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 nid00197 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.079164 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/TM31C_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 63.8478 0 0 Info: PERIODIC CELL BASIS 2 0 66.1322 0 Info: PERIODIC CELL BASIS 3 0 0 82.8737 Info: PERIODIC CELL CENTER 32.1805 44.0685 44.0365 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 38705000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME prod2.xst Info: XST FREQUENCY 5000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME prod2 Info: RESTART FILENAME prod2 Info: RESTART FREQUENCY 5000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 5.57933e-05 5.57933e-05 6.21979e-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 84 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 1396425869 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 38700000 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 5077 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: 1.08421 Info: TIME FOR READING PDB FILE: 0.151861 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 36250 ATOMS Info: 29752 BONDS Info: 39025 ANGLES Info: 45442 DIHEDRALS Info: 323 IMPROPERS Info: 29 CROSSTERMS Info: 0 EXCLUSIONS Info: 29553 RIGID BONDS Info: 79197 DEGREES OF FREEDOM Info: 13076 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 13076 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 212744 amu Info: TOTAL CHARGE = 6.8564e-06 e Info: MASS DENSITY = 1.00958 g/cm^3 Info: ATOM DENSITY = 0.103593 atoms/A^3 Info: ***************************** Info: Reading from binary file prod1.coor Info: Info: Entering startup at 1.97019 s, 3315.04 MB of memory in use Info: Startup phase 0 took 0.00122118 s, 3315.04 MB of memory in use Info: Startup phase 1 took 0.21838 s, 3323.71 MB of memory in use Info: Startup phase 2 took 0.000484943 s, 3323.71 MB of memory in use Info: Startup phase 3 took 0.000210047 s, 3323.71 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 -0.00924357 -0.0363807 -0.0463152 Info: LARGEST PATCH (51) HAS 479 ATOMS Info: Startup phase 4 took 0.076462 s, 3330.61 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 0.00705385 s, 3330.61 MB of memory in use Info: Startup phase 6 took 0.00611401 s, 3330.61 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0110981 s, 3330.61 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 0.00462198 s, 3330.61 MB of memory in use Info: Startup phase 9 took 0.000262976 s, 3330.61 MB of memory in use Info: Startup phase 10 took 7.39098e-05 s, 3330.61 MB of memory in use Info: Finished startup at 2.29617 s, 3330.61 MB of memory in use Info: useSync: 1 useProxySync: 0 PRESSURE: 38700000 89.8002 -31.7057 425.335 -31.7057 472.796 333.074 425.335 333.074 -37.5116 GPRESSURE: 38700000 123.554 -36.2441 436.652 -173.585 549.88 36.2251 333.411 287.492 -99.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38700000 1904.1766 10397.0535 6895.4068 91.8971 -81658.4184 679.1114 0.0000 0.0000 24484.6300 -37206.1431 311.1539 -61690.7730 -37026.1913 311.1539 175.0282 191.1749 349925.5362 175.0282 191.1749 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 2.4234 LDB: ============== END OF LOAD BALANCING =============== 2.42373 LDB: =============== DONE WITH MIGRATION ================ 2.42468 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.86474 LDB: Largest compute 674 load 0.102329 is 39.9% of average load 0.256544 LDB: Average compute 0.010773 is 4.2% of average load 0.256544 LDB: Partitioning computes with target load 0.025654 LDB: Partitioning compute 159 with load 0.064276 by 3 LDB: Partitioning compute 1818 with load 0.093921 by 4 LDB: Partitioning compute 1822 with load 0.026805 by 2 LDB: Partitioning compute 1832 with load 0.029459 by 2 LDB: Partitioning compute 112 with load 0.057918 by 3 LDB: Partitioning compute 784 with load 0.085099 by 4 LDB: Partitioning compute 116 with load 0.059267 by 3 LDB: Partitioning compute 872 with load 0.094913 by 4 LDB: Partitioning compute 876 with load 0.030510 by 2 LDB: Partitioning compute 886 with load 0.027485 by 2 LDB: Partitioning compute 103 with load 0.055269 by 3 LDB: Partitioning compute 586 with load 0.080741 by 4 LDB: Partitioning compute 600 with load 0.028524 by 2 LDB: Partitioning compute 139 with load 0.059047 by 3 LDB: Partitioning compute 1378 with load 0.085978 by 4 LDB: Partitioning compute 1392 with load 0.027456 by 2 LDB: Partitioning compute 102 with load 0.063629 by 3 LDB: Partitioning compute 564 with load 0.096886 by 4 LDB: Partitioning compute 568 with load 0.026331 by 2 LDB: Partitioning compute 578 with load 0.034760 by 2 LDB: Partitioning compute 91 with load 0.060905 by 3 LDB: Partitioning compute 322 with load 0.095869 by 4 LDB: Partitioning compute 326 with load 0.028768 by 2 LDB: Partitioning compute 336 with load 0.034639 by 2 LDB: Partitioning compute 148 with load 0.051442 by 3 LDB: Partitioning compute 1576 with load 0.072231 by 3 LDB: Partitioning compute 165 with load 0.069905 by 3 LDB: Partitioning compute 1950 with load 0.087208 by 4 LDB: Partitioning compute 1954 with load 0.027844 by 2 LDB: Partitioning compute 1964 with load 0.029129 by 2 LDB: Partitioning compute 107 with load 0.067505 by 3 LDB: Partitioning compute 674 with load 0.102329 by 4 LDB: Partitioning compute 678 with load 0.030647 by 2 LDB: Partitioning compute 688 with load 0.030411 by 2 LDB: Partitioning compute 98 with load 0.061128 by 3 LDB: Partitioning compute 476 with load 0.079889 by 4 LDB: Partitioning compute 490 with load 0.028576 by 2 LDB: Partitioning compute 110 with load 0.059314 by 3 LDB: Partitioning compute 740 with load 0.081833 by 4 LDB: Partitioning compute 754 with load 0.027612 by 2 LDB: Partitioning compute 128 with load 0.063626 by 3 LDB: Partitioning compute 1136 with load 0.088382 by 4 LDB: Partitioning compute 1150 with load 0.027574 by 2 LDB: Partitioning compute 134 with load 0.055846 by 3 LDB: Partitioning compute 1268 with load 0.086799 by 4 LDB: Partitioning compute 1282 with load 0.029862 by 2 LDB: Partitioning compute 131 with load 0.065547 by 3 LDB: Partitioning compute 1202 with load 0.082948 by 4 LDB: Partitioning compute 1206 with load 0.029139 by 2 LDB: Partitioning compute 1216 with load 0.026668 by 2 LDB: Partitioning compute 87 with load 0.057375 by 3 LDB: Partitioning compute 234 with load 0.086393 by 4 LDB: Partitioning compute 248 with load 0.031598 by 2 LDB: Partitioning compute 92 with load 0.067763 by 3 LDB: Partitioning compute 344 with load 0.091261 by 4 LDB: Partitioning compute 348 with load 0.027522 by 2 LDB: Partitioning compute 358 with load 0.035747 by 2 LDB: Partitioning compute 136 with load 0.060282 by 3 LDB: Partitioning compute 1312 with load 0.086590 by 4 LDB: Partitioning compute 1326 with load 0.030759 by 2 LDB: Partitioning compute 113 with load 0.065016 by 3 LDB: Partitioning compute 806 with load 0.099371 by 4 LDB: Partitioning compute 810 with load 0.031319 by 2 LDB: Partitioning compute 820 with load 0.029064 by 2 LDB: Partitioning compute 157 with load 0.059932 by 3 LDB: Partitioning compute 1774 with load 0.081368 by 4 LDB: Partitioning compute 154 with load 0.063240 by 3 LDB: Partitioning compute 1708 with load 0.093040 by 4 LDB: Partitioning compute 1712 with load 0.028164 by 2 LDB: Partitioning compute 1722 with load 0.028125 by 2 LDB: Partitioning compute 101 with load 0.063711 by 3 LDB: Partitioning compute 542 with load 0.093675 by 4 LDB: Partitioning compute 546 with load 0.028949 by 2 LDB: Partitioning compute 556 with load 0.034833 by 2 LDB: Partitioning compute 140 with load 0.061051 by 3 LDB: Partitioning compute 1400 with load 0.087040 by 4 LDB: Partitioning compute 1414 with load 0.034148 by 2 LDB: Partitioning compute 122 with load 0.069096 by 3 LDB: Partitioning compute 1004 with load 0.096932 by 4 LDB: Partitioning compute 1008 with load 0.032494 by 2 LDB: Partitioning compute 1018 with load 0.031567 by 2 LDB: Partitioning compute 133 with load 0.061455 by 3 LDB: Partitioning compute 1246 with load 0.089149 by 4 LDB: Partitioning compute 1250 with load 0.026465 by 2 LDB: Partitioning compute 1260 with load 0.034323 by 2 LDB: Partitioning compute 143 with load 0.065619 by 3 LDB: Partitioning compute 1466 with load 0.084441 by 4 LDB: Partitioning compute 1470 with load 0.026594 by 2 LDB: Partitioning compute 1480 with load 0.029333 by 2 LDB: Partitioning compute 105 with load 0.064558 by 3 LDB: Partitioning compute 630 with load 0.098693 by 4 LDB: Partitioning compute 634 with load 0.027886 by 2 LDB: Partitioning compute 644 with load 0.027185 by 2 LDB: Partitioning compute 164 with load 0.057128 by 3 LDB: Partitioning compute 1928 with load 0.092778 by 4 LDB: Partitioning compute 1932 with load 0.025806 by 2 LDB: Partitioning compute 1942 with load 0.028651 by 2 LDB: Partitioning compute 99 with load 0.053306 by 3 LDB: Partitioning compute 498 with load 0.080451 by 4 LDB: Partitioning compute 512 with load 0.031470 by 2 LDB: Partitioning compute 88 with load 0.064207 by 3 LDB: Partitioning compute 256 with load 0.094769 by 4 LDB: Partitioning compute 260 with load 0.027684 by 2 LDB: Partitioning compute 270 with load 0.032391 by 2 LDB: Partitioning compute 155 with load 0.060842 by 3 LDB: Partitioning compute 1730 with load 0.079820 by 4 LDB: Partitioning compute 109 with load 0.061036 by 3 LDB: Partitioning compute 718 with load 0.087266 by 4 LDB: Partitioning compute 84 with load 0.060237 by 3 LDB: Partitioning compute 168 with load 0.091157 by 4 LDB: Partitioning compute 172 with load 0.026931 by 2 LDB: Partitioning compute 182 with load 0.033345 by 2 LDB: Partitioning compute 130 with load 0.065270 by 3 LDB: Partitioning compute 1180 with load 0.089561 by 4 LDB: Partitioning compute 1194 with load 0.030405 by 2 LDB: Partitioning compute 119 with load 0.065439 by 3 LDB: Partitioning compute 938 with load 0.086427 by 4 LDB: Partitioning compute 942 with load 0.026643 by 2 LDB: Partitioning compute 952 with load 0.028817 by 2 LDB: Partitioning compute 151 with load 0.055510 by 3 LDB: Partitioning compute 1642 with load 0.076352 by 3 LDB: Partitioning compute 1656 with load 0.027165 by 2 LDB: Partitioning compute 150 with load 0.053131 by 3 LDB: Partitioning compute 1620 with load 0.074101 by 3 LDB: Partitioning compute 1634 with load 0.026110 by 2 LDB: Partitioning compute 95 with load 0.063514 by 3 LDB: Partitioning compute 410 with load 0.096315 by 4 LDB: Partitioning compute 414 with load 0.032623 by 2 LDB: Partitioning compute 424 with load 0.031597 by 2 LDB: Partitioning compute 127 with load 0.058816 by 3 LDB: Partitioning compute 1114 with load 0.083519 by 4 LDB: Partitioning compute 1128 with load 0.028821 by 2 LDB: Partitioning compute 137 with load 0.059393 by 3 LDB: Partitioning compute 1334 with load 0.085706 by 4 LDB: Partitioning compute 1348 with load 0.030497 by 2 LDB: Partitioning compute 114 with load 0.056337 by 3 LDB: Partitioning compute 828 with load 0.082814 by 4 LDB: Partitioning compute 842 with load 0.029151 by 2 LDB: Partitioning compute 158 with load 0.065638 by 3 LDB: Partitioning compute 1796 with load 0.091468 by 4 LDB: Partitioning compute 1800 with load 0.029950 by 2 LDB: Partitioning compute 1810 with load 0.030899 by 2 LDB: Partitioning compute 126 with load 0.061595 by 3 LDB: Partitioning compute 1092 with load 0.085829 by 4 LDB: Partitioning compute 1096 with load 0.026645 by 2 LDB: Partitioning compute 1106 with load 0.029247 by 2 LDB: Partitioning compute 123 with load 0.058823 by 3 LDB: Partitioning compute 1026 with load 0.084517 by 4 LDB: Partitioning compute 167 with load 0.057067 by 3 LDB: Partitioning compute 1994 with load 0.085606 by 4 LDB: Partitioning compute 1998 with load 0.026354 by 2 LDB: Partitioning compute 2008 with load 0.026133 by 2 LDB: Partitioning compute 144 with load 0.057671 by 3 LDB: Partitioning compute 1488 with load 0.093371 by 4 LDB: Partitioning compute 1492 with load 0.027145 by 2 LDB: Partitioning compute 1502 with load 0.029403 by 2 LDB: Partitioning compute 147 with load 0.061919 by 3 LDB: Partitioning compute 1554 with load 0.083826 by 4 LDB: Partitioning compute 1558 with load 0.028572 by 2 LDB: Partitioning compute 1568 with load 0.025756 by 2 LDB: Partitioning compute 89 with load 0.058328 by 3 LDB: Partitioning compute 278 with load 0.081397 by 4 LDB: Partitioning compute 292 with load 0.030460 by 2 LDB: Partitioning compute 106 with load 0.059741 by 3 LDB: Partitioning compute 652 with load 0.089349 by 4 LDB: Partitioning compute 161 with load 0.068052 by 3 LDB: Partitioning compute 1862 with load 0.090236 by 4 LDB: Partitioning compute 1866 with load 0.027108 by 2 LDB: Partitioning compute 1876 with load 0.030675 by 2 LDB: Partitioning compute 85 with load 0.059532 by 3 LDB: Partitioning compute 190 with load 0.091419 by 4 LDB: Partitioning compute 194 with load 0.027872 by 2 LDB: Partitioning compute 204 with load 0.035077 by 2 LDB: Partitioning compute 162 with load 0.055149 by 3 LDB: Partitioning compute 1884 with load 0.076529 by 3 LDB: Partitioning compute 156 with load 0.052560 by 3 LDB: Partitioning compute 1752 with load 0.082695 by 4 LDB: Partitioning compute 149 with load 0.058704 by 3 LDB: Partitioning compute 1598 with load 0.085364 by 4 LDB: Partitioning compute 1602 with load 0.026855 by 2 LDB: Partitioning compute 1612 with load 0.027516 by 2 LDB: Partitioning compute 141 with load 0.067729 by 3 LDB: Partitioning compute 1422 with load 0.101377 by 4 LDB: Partitioning compute 1426 with load 0.029734 by 2 LDB: Partitioning compute 1436 with load 0.032583 by 2 LDB: Partitioning compute 96 with load 0.063874 by 3 LDB: Partitioning compute 432 with load 0.091443 by 4 LDB: Partitioning compute 436 with load 0.029117 by 2 LDB: Partitioning compute 446 with load 0.035583 by 2 LDB: Partitioning compute 94 with load 0.058677 by 3 LDB: Partitioning compute 388 with load 0.085013 by 4 LDB: Partitioning compute 402 with load 0.031510 by 2 LDB: Partitioning compute 108 with load 0.064636 by 3 LDB: Partitioning compute 696 with load 0.092033 by 4 LDB: Partitioning compute 700 with load 0.026953 by 2 LDB: Partitioning compute 710 with load 0.026447 by 2 LDB: Partitioning compute 142 with load 0.059507 by 3 LDB: Partitioning compute 1444 with load 0.088421 by 4 LDB: Partitioning compute 1448 with load 0.029288 by 2 LDB: Partitioning compute 1458 with load 0.030731 by 2 LDB: Partitioning compute 93 with load 0.056966 by 3 LDB: Partitioning compute 366 with load 0.094215 by 4 LDB: Partitioning compute 370 with load 0.026106 by 2 LDB: Partitioning compute 380 with load 0.032519 by 2 LDB: Partitioning compute 129 with load 0.059544 by 3 LDB: Partitioning compute 1158 with load 0.102327 by 4 LDB: Partitioning compute 1162 with load 0.030164 by 2 LDB: Partitioning compute 1172 with load 0.029204 by 2 LDB: Partitioning compute 100 with load 0.060752 by 3 LDB: Partitioning compute 520 with load 0.092935 by 4 LDB: Partitioning compute 524 with load 0.028244 by 2 LDB: Partitioning compute 534 with load 0.033150 by 2 LDB: Partitioning compute 120 with load 0.062695 by 3 LDB: Partitioning compute 960 with load 0.093580 by 4 LDB: Partitioning compute 964 with load 0.030475 by 2 LDB: Partitioning compute 974 with load 0.027120 by 2 LDB: Partitioning compute 86 with load 0.060796 by 3 LDB: Partitioning compute 212 with load 0.092431 by 4 LDB: Partitioning compute 226 with load 0.033175 by 2 LDB: Partitioning compute 163 with load 0.053067 by 3 LDB: Partitioning compute 1906 with load 0.073652 by 3 LDB: Partitioning compute 115 with load 0.057968 by 3 LDB: Partitioning compute 850 with load 0.082401 by 4 LDB: Partitioning compute 864 with load 0.027466 by 2 LDB: Partitioning compute 121 with load 0.059885 by 3 LDB: Partitioning compute 982 with load 0.097302 by 4 LDB: Partitioning compute 986 with load 0.029983 by 2 LDB: Partitioning compute 996 with load 0.028143 by 2 LDB: Partitioning compute 135 with load 0.067472 by 3 LDB: Partitioning compute 1290 with load 0.091094 by 4 LDB: Partitioning compute 1294 with load 0.026042 by 2 LDB: Partitioning compute 1304 with load 0.028987 by 2 LDB: Partitioning compute 152 with load 0.057464 by 3 LDB: Partitioning compute 1664 with load 0.091008 by 4 LDB: Partitioning compute 1668 with load 0.026319 by 2 LDB: Partitioning compute 1678 with load 0.027142 by 2 LDB: Partitioning compute 117 with load 0.063725 by 3 LDB: Partitioning compute 894 with load 0.086776 by 4 LDB: Partitioning compute 908 with load 0.026525 by 2 LDB: Partitioning compute 118 with load 0.063039 by 3 LDB: Partitioning compute 916 with load 0.085177 by 4 LDB: Partitioning compute 930 with load 0.026612 by 2 LDB: Partitioning compute 166 with load 0.049422 by 2 LDB: Partitioning compute 1972 with load 0.076214 by 3 LDB: Partitioning compute 125 with load 0.058642 by 3 LDB: Partitioning compute 1070 with load 0.087816 by 4 LDB: Partitioning compute 97 with load 0.052150 by 3 LDB: Partitioning compute 454 with load 0.075209 by 3 LDB: Partitioning compute 468 with load 0.027547 by 2 LDB: Partitioning compute 132 with load 0.057463 by 3 LDB: Partitioning compute 1224 with load 0.090450 by 4 LDB: Partitioning compute 1228 with load 0.027478 by 2 LDB: Partitioning compute 1238 with load 0.032967 by 2 LDB: Partitioning compute 138 with load 0.069161 by 3 LDB: Partitioning compute 1356 with load 0.097033 by 4 LDB: Partitioning compute 1360 with load 0.032151 by 2 LDB: Partitioning compute 1370 with load 0.031543 by 2 LDB: Partitioning compute 145 with load 0.060923 by 3 LDB: Partitioning compute 1510 with load 0.092402 by 4 LDB: Partitioning compute 1514 with load 0.028242 by 2 LDB: Partitioning compute 1524 with load 0.033124 by 2 LDB: Partitioning compute 146 with load 0.054481 by 3 LDB: Partitioning compute 1532 with load 0.079011 by 4 LDB: Partitioning compute 1546 with load 0.028230 by 2 LDB: Partitioning compute 160 with load 0.059735 by 3 LDB: Partitioning compute 1840 with load 0.086345 by 4 LDB: Partitioning compute 1844 with load 0.025687 by 2 LDB: Partitioning compute 1854 with load 0.026827 by 2 LDB: Partitioning compute 111 with load 0.061860 by 3 LDB: Partitioning compute 762 with load 0.086579 by 4 LDB: Partitioning compute 766 with load 0.028092 by 2 LDB: Partitioning compute 776 with load 0.025826 by 2 LDB: Partitioning compute 90 with load 0.060931 by 3 LDB: Partitioning compute 300 with load 0.081988 by 4 LDB: Partitioning compute 314 with load 0.029813 by 2 LDB: Partitioning compute 124 with load 0.062917 by 3 LDB: Partitioning compute 1048 with load 0.096854 by 4 LDB: Partitioning compute 1052 with load 0.029822 by 2 LDB: Partitioning compute 1062 with load 0.027143 by 2 LDB: Partitioning compute 153 with load 0.062496 by 3 LDB: Partitioning compute 1686 with load 0.091973 by 4 LDB: Partitioning compute 1690 with load 0.027797 by 2 LDB: Partitioning compute 1700 with load 0.030274 by 2 LDB: Partitioning compute 104 with load 0.061383 by 3 LDB: Partitioning compute 608 with load 0.091073 by 4 LDB: Partitioning compute 612 with load 0.032608 by 2 LDB: Partitioning compute 622 with load 0.033434 by 2 LDB: Increased migratable compute count from 2352 to 2883 LDB: Largest unpartitionable compute is 0.016006 LDB: ============== END OF LOAD BALANCING =============== 2.86972 LDB: =============== DONE WITH MIGRATION ================ 2.87537 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0138204 s/step 0.0799791 days/ns 3330.61 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.98705 LDB: ============== END OF LOAD BALANCING =============== 2.9872 LDB: =============== DONE WITH MIGRATION ================ 2.98823 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3.43157 LDB: Largest compute 3126 load 0.027825 is 10.8% of average load 0.256738 LDB: Average compute 0.008749 is 3.4% of average load 0.256738 LDB: TIME 3.43377 LOAD: AVG 0.256738 MAX 0.442628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3330.61 MB LDB: TIME 3.44324 LOAD: AVG 0.256738 MAX 0.307961 PROXIES: TOTAL 1021 MAXPE 22 MAXPATCH 16 TorusLB MEM: 3330.61 MB LDB: ============== END OF LOAD BALANCING =============== 3.4507 LDB: =============== DONE WITH MIGRATION ================ 3.45453 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0138008 s/step 0.0798655 days/ns 3342.61 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.88048 LDB: Largest compute 3367 load 0.036708 is 11.2% of average load 0.328415 LDB: Average compute 0.011381 is 3.5% of average load 0.328415 LDB: TIME 3.88347 LOAD: AVG 0.328415 MAX 0.42334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3342.61 MB LDB: TIME 3.8847 LOAD: AVG 0.328415 MAX 0.42334 PROXIES: TOTAL 1021 MAXPE 22 MAXPATCH 16 RefineTorusLB MEM: 3342.61 MB LDB: TIME 3.93167 LOAD: AVG 0.328415 MAX 0.346253 PROXIES: TOTAL 1177 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3342.61 MB LDB: ============== END OF LOAD BALANCING =============== 3.93707 LDB: =============== DONE WITH MIGRATION ================ 3.94097 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0106138 s/step 0.0614225 days/ns 3354.61 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.3588 LDB: Largest compute 898 load 0.038393 is 11.4% of average load 0.335766 LDB: Average compute 0.011437 is 3.4% of average load 0.335766 LDB: TIME 4.36108 LOAD: AVG 0.335766 MAX 0.393994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3366.61 MB LDB: TIME 4.36251 LOAD: AVG 0.335766 MAX 0.393994 PROXIES: TOTAL 1177 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3366.61 MB LDB: TIME 4.3758 LOAD: AVG 0.335766 MAX 0.353877 PROXIES: TOTAL 1156 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3366.61 MB LDB: ============== END OF LOAD BALANCING =============== 4.37812 LDB: =============== DONE WITH MIGRATION ================ 4.38037 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0103438 s/step 0.0598598 days/ns 3366.61 MB memory Info: Benchmark time: 128 CPUs 0.00944538 s/step 0.0546607 days/ns 3366.61 MB memory Info: Benchmark time: 128 CPUs 0.0094218 s/step 0.0545243 days/ns 3366.61 MB memory PRESSURE: 38700500 39.0401 120.416 179.89 120.416 -206.539 206.418 179.89 206.418 176.282 GPRESSURE: 38700500 26.1768 125.156 91.8563 -40.6619 -74.8984 124.185 160.535 312.981 154.877 PRESSAVG: 38700500 25.9185 23.7717 -4.07408 23.7717 -90.0547 10.3664 -4.07408 10.3664 12.4075 GPRESSAVG: 38700500 24.5864 22.3384 -3.20188 22.1875 -89.2074 11.7035 -4.7131 13.2266 12.9298 TIMING: 38700500 CPU: 5.27644, 0.0104637/step Wall: 5.27644, 0.0104637/step, 32.8431 hours remaining, 3366.613281 MB of memory in use. ENERGY: 38700500 1918.5281 10429.9628 6883.9081 97.7774 -81598.6093 579.0389 0.0000 0.0000 24550.2073 -37139.1868 311.9872 -61689.3940 -36958.7791 310.1910 2.9275 35.3851 349613.1115 -17.2429 -17.2304 PRESSURE: 38701000 32.4522 207.567 -194.964 207.567 -144.984 -119.632 -194.964 -119.632 -528.207 GPRESSURE: 38701000 48.6279 290.514 -194.727 156.623 -47.5567 -68.8221 -232.81 -216.167 -593.722 PRESSAVG: 38701000 9.91843 18.7853 2.56192 18.7853 27.245 21.2374 2.56192 21.2374 -0.149786 GPRESSAVG: 38701000 10.2169 20.7133 3.16409 19.7843 25.0734 20.2926 3.40097 22.611 0.568763 TIMING: 38701000 CPU: 9.9194, 0.00928592/step Wall: 9.9194, 0.00928592/step, 29.1449 hours remaining, 3366.613281 MB of memory in use. ENERGY: 38701000 1912.9834 10361.6526 6856.6098 85.5952 -81529.4627 711.1136 0.0000 0.0000 24566.7505 -37034.7576 312.1975 -61601.5081 -36854.3503 310.3280 -213.5796 -197.5502 351078.1453 12.3379 11.9530 PRESSURE: 38701500 286.559 34.0653 -142.598 34.0653 -427.057 -91.9316 -142.598 -91.9316 -599.727 GPRESSURE: 38701500 225.493 8.73395 -35.363 115.013 -382.729 -171.856 -103.044 45.5632 -468.423 PRESSAVG: 38701500 -18.7057 -11.8141 8.73517 -11.8141 -30.4333 -16.3246 8.73517 -16.3246 -22.9746 GPRESSAVG: 38701500 -18.3827 -11.8718 8.99355 -13.0215 -30.5971 -15.342 7.58568 -18.8465 -23.4159 TIMING: 38701500 CPU: 14.6021, 0.00936545/step Wall: 14.6021, 0.00936545/step, 29.3932 hours remaining, 3366.613281 MB of memory in use. ENERGY: 38701500 1906.3110 10438.9581 6905.0772 90.1285 -81508.9870 556.4590 0.0000 0.0000 24419.0914 -37192.9618 310.3210 -61612.0532 -37014.4717 309.7955 -246.7417 -208.5530 351374.6007 -24.0379 -24.1319 LDB: ============= START OF LOAD BALANCING ============== 18.9311 LDB: ============== END OF LOAD BALANCING =============== 18.9313 LDB: =============== DONE WITH MIGRATION ================ 18.9322 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19.3088 LDB: Largest compute 732 load 0.041226 is 12.6% of average load 0.328454 LDB: Average compute 0.011143 is 3.4% of average load 0.328454 LDB: TIME 19.3119 LOAD: AVG 0.328454 MAX 0.363861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3366.61 MB LDB: TIME 19.3133 LOAD: AVG 0.328454 MAX 0.363861 PROXIES: TOTAL 1156 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3366.61 MB LDB: TIME 19.3173 LOAD: AVG 0.328454 MAX 0.346309 PROXIES: TOTAL 1148 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3366.61 MB LDB: ============== END OF LOAD BALANCING =============== 19.3194 LDB: =============== DONE WITH MIGRATION ================ 19.3222 Info: useSync: 1 useProxySync: 0 PRESSURE: 38702000 287.946 -125.837 85.1192 -125.837 75.4137 129.441 85.1192 129.441 444.683 GPRESSURE: 38702000 389.087 -146.487 164.079 122.868 137.771 201.875 52.5073 217.515 366.484 PRESSAVG: 38702000 13.875 -37.8926 -20.1267 -37.8926 2.97435 -3.95777 -20.1267 -3.95777 -18.8442 GPRESSAVG: 38702000 14.7407 -39.0574 -20.257 -37.299 5.85015 -5.32222 -19.6244 -2.18338 -19.952 TIMING: 38702000 CPU: 19.2692, 0.00933412/step Wall: 19.2692, 0.00933412/step, 29.2936 hours remaining, 3366.613281 MB of memory in use. ENERGY: 38702000 1889.3538 10542.6172 6878.0234 82.2590 -81500.2168 810.3782 0.0000 0.0000 24360.3764 -36937.2088 309.5748 -61297.5852 -36754.9567 309.8621 269.3476 297.7807 350835.8026 -0.6650 0.2129 PRESSURE: 38702500 -80.632 207.734 -3.58375 207.734 -156.173 145.9 -3.58375 145.9 210.831 GPRESSURE: 38702500 108.051 274.153 22.3282 234.092 -301.576 138.15 -18.3314 192.376 183.003 PRESSAVG: 38702500 -41.4192 19.6486 28.4035 19.6486 -23.9989 41.9347 28.4035 41.9347 28.8993 GPRESSAVG: 38702500 -43.306 20.9462 29.4239 18.7309 -21.554 43.4189 29.1782 40.1975 29.1842 TIMING: 38702500 CPU: 23.9117, 0.00928512/step Wall: 23.9117, 0.00928512/step, 29.1385 hours remaining, 3366.613281 MB of memory in use. ENERGY: 38702500 1938.1038 10547.5150 6872.4657 91.9780 -81347.9453 637.7147 0.0000 0.0000 24403.2912 -36856.8770 310.1202 -61260.1681 -36685.4163 311.0779 -8.6581 -3.5073 350871.5386 -12.1729 -11.8919 PRESSURE: 38703000 251.172 -209.659 19.4444 -209.659 -137.871 64.8619 19.4444 64.8619 -336.244 GPRESSURE: 38703000 332.686 -208.911 48.3224 -369.405 -334.521 176.191 -46.593 70.5797 -216.984 PRESSAVG: 38703000 27.8017 -17.4013 12.0901 -17.4013 -52.399 53.6352 12.0901 53.6352 9.51184 GPRESSAVG: 38703000 28.6069 -18.9857 13.9504 -17.38 -52.3792 53.1774 12.3326 52.9883 9.0332 TIMING: 38703000 CPU: 28.5735, 0.00932354/step Wall: 28.5735, 0.00932354/step, 29.2578 hours remaining, 3366.613281 MB of memory in use. ENERGY: 38703000 1949.2662 10528.4278 6919.5962 91.6738 -81662.8312 797.6153 0.0000 0.0000 24393.9064 -36982.3456 310.0009 -61376.2520 -36807.3515 310.2089 -74.3143 -72.9394 351357.4232 -5.0285 -4.9130 LDB: ============= START OF LOAD BALANCING ============== 33.8371 LDB: ============== END OF LOAD BALANCING =============== 33.8373 LDB: =============== DONE WITH MIGRATION ================ 33.8382 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34.214 LDB: Largest compute 3020 load 0.040334 is 12.3% of average load 0.328145 LDB: Average compute 0.011133 is 3.4% of average load 0.328145 LDB: TIME 34.2173 LOAD: AVG 0.328145 MAX 0.359868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3366.61 MB LDB: TIME 34.2197 LOAD: AVG 0.328145 MAX 0.359868 PROXIES: TOTAL 1148 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3366.61 MB LDB: TIME 34.2254 LOAD: AVG 0.328145 MAX 0.345847 PROXIES: TOTAL 1149 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3366.61 MB LDB: ============== END OF LOAD BALANCING =============== 34.2283 LDB: =============== DONE WITH MIGRATION ================ 34.2303 Info: useSync: 1 useProxySync: 0 PRESSURE: 38703500 -385.27 43.9072 -325.098 43.9072 -84.876 54.3397 -325.098 54.3397 247.225 GPRESSURE: 38703500 -222.701 146.296 -520.573 -57.972 -80.4177 239.056 -218.651 -109.821 155.607 PRESSAVG: 38703500 -0.159231 34.4711 -35.0761 34.4711 4.4617 -72.7064 -35.0761 -72.7064 -4.17205 GPRESSAVG: 38703500 1.38951 32.1205 -35.37 34.528 6.37677 -72.7261 -34.735 -71.0725 -1.97593 TIMING: 38703500 CPU: 33.2508, 0.00935448/step Wall: 33.2508, 0.00935448/step, 29.3536 hours remaining, 3366.613281 MB of memory in use. ENERGY: 38703500 1915.1950 10335.0130 6899.0444 93.7445 -81536.1383 681.6593 0.0000 0.0000 24536.9195 -37074.5626 311.8184 -61611.4820 -36900.0171 311.2606 -74.3069 -49.1705 350731.7559 0.0435 1.9301 PRESSURE: 38704000 164.023 37.17 92.5415 37.17 -621.123 89.7292 92.5415 89.7292 96.433 GPRESSURE: 38704000 92.4109 -4.56622 253.023 -68.9018 -426.069 195.594 -213.389 -87.2837 77.3767 PRESSAVG: 38704000 -60.4489 9.15148 11.7631 9.15148 47.8401 -39.8095 11.7631 -39.8095 -16.1228 GPRESSAVG: 38704000 -59.2587 9.41097 13.8953 8.04261 47.1274 -41.4894 10.2308 -41.0303 -16.2581 TIMING: 38704000 CPU: 37.9501, 0.00939867/step Wall: 37.9501, 0.00939867/step, 29.4909 hours remaining, 3366.613281 MB of memory in use. ENERGY: 38704000 1891.2347 10366.5992 6931.3447 87.4089 -81205.4041 672.2380 0.0000 0.0000 24337.6173 -36918.9612 309.2856 -61256.5786 -36733.6660 310.6548 -120.2224 -85.4272 352343.8421 -9.5772 -9.4632 PRESSURE: 38704500 229.818 264.135 -56.8417 264.135 -587.583 317.836 -56.8417 317.836 146.653 GPRESSURE: 38704500 272.611 162.732 27.5151 361.908 -541.512 170.388 -192.886 441.39 72.2106 PRESSAVG: 38704500 -22.61 -4.16243 -21.3204 -4.16243 0.123994 -22.5424 -21.3204 -22.5424 6.83538 GPRESSAVG: 38704500 -23.4363 -5.08065 -22.57 -3.43103 0.155282 -23.1872 -20.9106 -21.9212 6.72166 TIMING: 38704500 CPU: 42.6179, 0.00933554/step Wall: 42.6179, 0.00933554/step, 29.2916 hours remaining, 3366.613281 MB of memory in use. ENERGY: 38704500 1893.1149 10402.4313 6967.7423 90.4441 -81256.0079 725.1244 0.0000 0.0000 24595.5971 -36581.5538 312.5640 -61177.1508 -36397.0692 310.6617 -70.3705 -65.5632 352962.6368 -5.2169 -5.5198 LDB: ============= START OF LOAD BALANCING ============== 48.8437 LDB: ============== END OF LOAD BALANCING =============== 48.8438 LDB: =============== DONE WITH MIGRATION ================ 48.8448 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49.2239 LDB: Largest compute 3084 load 0.040207 is 12.3% of average load 0.328032 LDB: Average compute 0.011151 is 3.4% of average load 0.328032 LDB: TIME 49.2263 LOAD: AVG 0.328032 MAX 0.371114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3366.61 MB LDB: TIME 49.2286 LOAD: AVG 0.328032 MAX 0.371114 PROXIES: TOTAL 1149 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3366.61 MB LDB: TIME 49.2338 LOAD: AVG 0.328032 MAX 0.34586 PROXIES: TOTAL 1146 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3366.61 MB LDB: ============== END OF LOAD BALANCING =============== 49.2364 LDB: =============== DONE WITH MIGRATION ================ 49.24 Info: useSync: 1 useProxySync: 0 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 38705000 WRITING COORDINATES TO RESTART FILE AT STEP 38705000 FINISHED WRITING RESTART COORDINATES The last position output (seq=38705000) takes 0.005 seconds, 3528.871 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38705000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=38705000) takes 0.002 seconds, 3528.871 MB of memory in use PRESSURE: 38705000 278.345 21.2961 164.476 21.2961 33.8073 244.817 164.476 244.817 -230.442 GPRESSURE: 38705000 295.871 47.9075 222.751 61.8353 -15.7743 271.1 144.747 252.066 -239.482 PRESSAVG: 38705000 -73.0705 3.48124 10.526 3.48124 33.6007 21.671 10.526 21.671 -11.8872 GPRESSAVG: 38705000 -75.3662 0.6612 11.2811 3.00017 34.3249 21.0852 12.1602 20.474 -10.3353 TIMING: 38705000 CPU: 47.3534, 0.00947108/step Wall: 47.3534, 0.00947108/step, 29.7155 hours remaining, 3528.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38705000 1896.2803 10346.1691 6921.7570 92.8050 -81723.4409 855.2778 0.0000 0.0000 24357.1964 -37253.9553 309.5344 -61611.1517 -37073.9293 310.2763 27.2365 13.5382 350619.4212 -17.1190 -17.1255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38705000 PRESSURE: 38705500 39.367 -103.691 -88.5728 -103.691 289.613 148.28 -88.5728 148.28 236.692 GPRESSURE: 38705500 109.357 -22.0191 -38.4751 -243.754 290.523 96.6676 -154.28 183.253 275.569 PRESSAVG: 38705500 -17.2819 25.1946 23.1094 25.1946 25.9484 -43.5653 23.1094 -43.5653 4.52595 GPRESSAVG: 38705500 -15.7933 24.8607 22.7393 26.5194 25.4338 -42.4096 21.0847 -43.5527 4.68388 TIMING: 38705500 CPU: 52.0343, 0.00936174/step Wall: 52.0343, 0.00936174/step, 29.3712 hours remaining, 3528.871094 MB of memory in use. ENERGY: 38705500 1937.6374 10462.4606 6991.3351 95.2703 -81402.2941 719.3113 0.0000 0.0000 24329.0233 -36867.2562 309.1764 -61196.2795 -36690.6534 310.7080 188.5573 225.1497 349945.6396 4.3975 4.7748 PRESSURE: 38706000 15.4846 131.733 142.895 131.733 -213.548 73.2827 142.895 73.2827 427.153 GPRESSURE: 38706000 -22.4294 -5.80944 131.684 90.7637 -140.472 -48.7127 4.39583 198.243 442.712 PRESSAVG: 38706000 -77.2523 -7.82041 22.1778 -7.82041 70.0951 -66.1034 22.1778 -66.1034 4.62378 GPRESSAVG: 38706000 -75.0764 -6.70822 22.0234 -7.83502 70.7756 -64.9663 21.9042 -64.4908 3.14703 TIMING: 38706000 CPU: 56.7251, 0.00938172/step Wall: 56.7251, 0.00938172/step, 29.4325 hours remaining, 3528.871094 MB of memory in use. ENERGY: 38706000 1940.1229 10571.5123 6877.8056 87.8354 -81316.4973 558.9324 0.0000 0.0000 24414.8987 -36865.3900 310.2677 -61280.2887 -36686.6398 311.1217 76.3631 93.2703 350316.8402 -0.8445 -0.3846 PRESSURE: 38706500 531.284 -296.976 120.351 -296.976 375.479 -69.5625 120.351 -69.5625 173.886 GPRESSURE: 38706500 461.929 -70.6586 -83.1908 -215.797 405.736 -15.4745 192.409 -260.329 146.832 PRESSAVG: 38706500 -7.7661 24.2225 52.1094 24.2225 51.8045 -2.18813 52.1094 -2.18813 -9.6246 GPRESSAVG: 38706500 -8.63919 24.4748 54.1837 23.6485 51.7806 0.0430281 51.3619 -3.06076 -8.51252 TIMING: 38706500 CPU: 61.4485, 0.00944679/step Wall: 61.4485, 0.00944679/step, 29.6354 hours remaining, 3528.871094 MB of memory in use. ENERGY: 38706500 1879.0725 10617.7102 6852.3374 84.8381 -81241.0175 691.8579 0.0000 0.0000 24359.4737 -36755.7278 309.5634 -61115.2014 -36585.7778 312.5186 360.2161 338.1656 349583.1369 11.4713 11.5429 LDB: ============= START OF LOAD BALANCING ============== 63.9125 LDB: ============== END OF LOAD BALANCING =============== 63.9127 LDB: =============== DONE WITH MIGRATION ================ 63.9139 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64.2897 LDB: Largest compute 3083 load 0.038820 is 11.8% of average load 0.329630 LDB: Average compute 0.011221 is 3.4% of average load 0.329630 LDB: TIME 64.2928 LOAD: AVG 0.32963 MAX 0.364767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3528.87 MB LDB: TIME 64.2944 LOAD: AVG 0.32963 MAX 0.364767 PROXIES: TOTAL 1146 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3528.87 MB LDB: TIME 64.2982 LOAD: AVG 0.32963 MAX 0.347424 PROXIES: TOTAL 1142 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3528.87 MB LDB: ============== END OF LOAD BALANCING =============== 64.3008 LDB: =============== DONE WITH MIGRATION ================ 64.3035 Info: useSync: 1 useProxySync: 0 PRESSURE: 38707000 20.8196 47.3459 -252.293 47.3459 -487.34 -380.702 -252.293 -380.702 -516.9 GPRESSURE: 38707000 -2.73486 -67.75 -173.191 -41.1543 -401.743 -212.352 -328.142 -450.378 -507.394 PRESSAVG: 38707000 -0.695751 31.831 18.9821 31.831 25.9124 6.44401 18.9821 6.44401 -3.88591 GPRESSAVG: 38707000 -1.97488 32.6232 20.7333 30.8613 26.1855 6.48707 19.2616 6.80284 -3.52443 TIMING: 38707000 CPU: 66.1514, 0.00940584/step Wall: 66.1514, 0.00940584/step, 29.5056 hours remaining, 3528.871094 MB of memory in use. ENERGY: 38707000 1935.5333 10546.0381 6866.8653 87.3144 -81354.8334 558.0074 0.0000 0.0000 24445.1199 -36915.9549 310.6518 -61361.0748 -36743.0109 311.7097 -327.8067 -303.9572 351197.5020 7.1102 6.8954 PRESSURE: 38707500 -449.091 48.4151 150.724 48.4151 -209.689 332.449 150.724 332.449 -125.336 GPRESSURE: 38707500 -426.193 129.365 270.955 145.197 -102.055 308.119 75.6117 233.218 -153.49 PRESSAVG: 38707500 -34.1535 -30.9772 -9.85358 -30.9772 12.4782 -63.5991 -9.85358 -63.5991 15.1281 GPRESSAVG: 38707500 -34.4713 -29.7868 -10.4094 -29.3103 12.6345 -63.9474 -9.90522 -62.4085 14.3963 TIMING: 38707500 CPU: 70.834, 0.00936516/step Wall: 70.834, 0.00936516/step, 29.3767 hours remaining, 3528.871094 MB of memory in use. ENERGY: 38707500 1876.1146 10333.2337 6871.8621 92.9355 -81630.9601 874.4555 0.0000 0.0000 24345.8796 -37236.4790 309.3906 -61582.3586 -37052.0396 310.0521 -261.3720 -227.2459 350759.0802 -2.1824 -2.4802 PRESSURE: 38708000 235.031 38.4892 84.3311 38.4892 841.037 -47.5328 84.3311 -47.5328 567.704 GPRESSURE: 38708000 410.731 85.1777 131.506 70.1046 877.389 -93.0349 14.478 -2.21385 430.348 PRESSAVG: 38708000 10.5445 -31.8942 46.1922 -31.8942 64.1289 74.8865 46.1922 74.8865 4.31714 GPRESSAVG: 38708000 10.3296 -32.4862 46.1 -32.0561 63.6989 75.2509 46.1522 76.3122 5.06276 TIMING: 38708000 CPU: 75.5317, 0.0093953/step Wall: 75.5317, 0.0093953/step, 29.4699 hours remaining, 3528.871094 MB of memory in use. ENERGY: 38708000 1902.0603 10253.3270 6851.1542 89.8506 -81763.6817 1155.9989 0.0000 0.0000 24534.6598 -36976.6309 311.7896 -61511.2907 -36791.4480 309.8326 547.9241 572.8227 349947.4370 26.3302 26.3638 LDB: ============= START OF LOAD BALANCING ============== 78.9435 LDB: ============== END OF LOAD BALANCING =============== 78.9437 LDB: =============== DONE WITH MIGRATION ================ 78.9447 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79.3258 LDB: Largest compute 454 load 0.043402 is 13.2% of average load 0.328078 LDB: Average compute 0.011136 is 3.4% of average load 0.328078 LDB: TIME 79.3292 LOAD: AVG 0.328078 MAX 0.356672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3528.87 MB LDB: TIME 79.3317 LOAD: AVG 0.328078 MAX 0.356672 PROXIES: TOTAL 1142 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3528.87 MB LDB: TIME 79.3355 LOAD: AVG 0.328078 MAX 0.34592 PROXIES: TOTAL 1144 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3528.87 MB LDB: ============== END OF LOAD BALANCING =============== 79.3376 LDB: =============== DONE WITH MIGRATION ================ 79.3404 Info: useSync: 1 useProxySync: 0 PRESSURE: 38708500 -589.139 237.029 -99.7746 237.029 -406.879 304.093 -99.7746 304.093 -178.343 GPRESSURE: 38708500 -648.756 303.411 -105.886 199.521 -388.621 317.752 -225.025 220.008 -135.002 PRESSAVG: 38708500 -37.2371 42.1908 -10.5901 42.1908 53.1898 -14.7783 -10.5901 -14.7783 -23.3932 GPRESSAVG: 38708500 -37.7397 41.2706 -10.0885 43.6207 53.7098 -13.3998 -11.2441 -15.2847 -21.9872 TIMING: 38708500 CPU: 80.2468, 0.00943027/step Wall: 80.2468, 0.00943027/step, 29.5783 hours remaining, 3528.871094 MB of memory in use. ENERGY: 38708500 1962.4886 10481.5740 6911.3324 85.4304 -81404.8202 605.6374 0.0000 0.0000 24368.9721 -36989.3851 309.6841 -61358.3572 -36803.3462 310.4902 -391.4535 -390.7932 351239.9738 -2.4802 -2.0057 PRESSURE: 38709000 277.356 266.086 67.1511 266.086 -12.1242 -202.168 67.1511 -202.168 -545.11 GPRESSURE: 38709000 165.507 343.228 91.7879 118.927 176.107 -254.663 80.8801 -267.78 -562.644 PRESSAVG: 38709000 -57.8155 70.5497 -12.1827 70.5497 83.6426 -8.27058 -12.1827 -8.27058 -26.5446 GPRESSAVG: 38709000 -58.0675 69.0507 -11.3242 67.7392 83.1029 -7.76972 -13.6343 -10.3545 -25.3993 TIMING: 38709000 CPU: 84.9205, 0.00934739/step Wall: 84.9205, 0.00934739/step, 29.317 hours remaining, 3528.871094 MB of memory in use. ENERGY: 38709000 1929.5159 10341.1698 6915.3821 99.2995 -81586.6341 729.7330 0.0000 0.0000 24333.9325 -37237.6013 309.2388 -61571.5338 -37063.0092 309.7811 -93.2928 -73.6766 350070.2889 -0.2392 -0.1213 PRESSURE: 38709500 -830.489 567.097 50.7139 567.097 340.136 90.8333 50.7139 90.8333 624.973 GPRESSURE: 38709500 -743.744 340.973 84.0878 323.821 326.284 -94.1675 199.746 127.163 637.221 PRESSAVG: 38709500 -9.30805 79.2186 5.46527 79.2186 8.75328 51.9694 5.46527 51.9694 -1.79016 GPRESSAVG: 38709500 -7.34962 75.8612 4.15869 80.9477 6.89581 51.5206 4.07535 52.7036 -1.44564 TIMING: 38709500 CPU: 89.6049, 0.00936887/step Wall: 89.6049, 0.00936887/step, 29.3831 hours remaining, 3528.871094 MB of memory in use. ENERGY: 38709500 1879.7145 10522.7562 6873.6557 94.2700 -81770.7510 744.3233 0.0000 0.0000 24469.6812 -37186.3501 310.9639 -61656.0313 -37001.2521 309.0705 44.8731 73.2539 350172.9425 -0.7816 -0.6331 LDB: ============= START OF LOAD BALANCING ============== 93.9484 LDB: ============== END OF LOAD BALANCING =============== 93.9486 LDB: =============== DONE WITH MIGRATION ================ 93.9495 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94.326 LDB: Largest compute 3020 load 0.042062 is 12.8% of average load 0.329387 LDB: Average compute 0.011161 is 3.4% of average load 0.329387 LDB: TIME 94.3292 LOAD: AVG 0.329387 MAX 0.362682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3528.87 MB LDB: TIME 94.3315 LOAD: AVG 0.329387 MAX 0.362682 PROXIES: TOTAL 1144 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3528.87 MB LDB: TIME 94.3354 LOAD: AVG 0.329387 MAX 0.347184 PROXIES: TOTAL 1140 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3528.87 MB LDB: ============== END OF LOAD BALANCING =============== 94.3376 LDB: =============== DONE WITH MIGRATION ================ 94.3404 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38710000 WRITING COORDINATES TO RESTART FILE AT STEP 38710000 FINISHED WRITING RESTART COORDINATES The last position output (seq=38710000) takes 0.056 seconds, 3577.262 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38710000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=38710000) takes 0.003 seconds, 3577.262 MB of memory in use PRESSURE: 38710000 -151.672 140.854 37.1086 140.854 -183.652 19.4044 37.1086 19.4044 358.89 GPRESSURE: 38710000 -42.6116 37.8416 -84.6054 -113.021 -328.301 -9.1133 226.097 122.725 508.13 PRESSAVG: 38710000 -80.9215 23.8326 -11.8972 23.8326 114.652 83.921 -11.8972 83.921 21.469 GPRESSAVG: 38710000 -78.2523 24.7396 -13.7475 26.3869 113.898 82.8824 -12.0584 84.1372 22.107 TIMING: 38710000 CPU: 94.3565, 0.00950322/step Wall: 94.3565, 0.00950322/step, 29.8031 hours remaining, 3577.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38710000 1961.9072 10554.9150 6931.6360 97.8689 -81572.8634 729.4337 0.0000 0.0000 24199.4752 -37097.6275 307.5301 -61297.1027 -36926.1907 310.5122 7.8554 45.7391 351321.0327 18.3999 19.2510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38710000 PRESSURE: 38710500 407.774 204.544 -150.255 204.544 685.369 102.033 -150.255 102.033 121.587 GPRESSURE: 38710500 350.297 116.167 -93.6103 154.376 819.931 127.985 -169.641 -47.639 110.991 PRESSAVG: 38710500 -45.1746 13.0193 -22.2708 13.0193 0.852827 -30.8124 -22.2708 -30.8124 -13.1681 GPRESSAVG: 38710500 -45.4153 14.0644 -23.284 13.9321 0.82811 -29.094 -22.7207 -31.7038 -11.7726 TIMING: 38710500 CPU: 99.0243, 0.00933553/step Wall: 99.0243, 0.00933553/step, 29.276 hours remaining, 3577.261719 MB of memory in use. ENERGY: 38710500 1853.5778 10491.0492 6879.7751 82.8915 -81574.7429 790.8659 0.0000 0.0000 24353.4122 -37123.1712 309.4863 -61476.5834 -36943.9705 310.3265 404.9101 427.0731 351168.2088 -19.1633 -18.7866 PRESSURE: 38711000 704.822 -141.509 -288.767 -141.509 588.611 -180.032 -288.767 -180.032 -14.7425 GPRESSURE: 38711000 607.119 -97.0257 -209.082 -178.582 671.837 -98.3227 -181.942 -237.17 83.3502 PRESSAVG: 38711000 -40.8946 34.0948 -18.7419 34.0948 78.7187 38.6507 -18.7419 38.6507 -6.87575 GPRESSAVG: 38711000 -40.0855 34.0495 -19.6251 34.4152 77.9765 38.8092 -19.4861 39.5741 -7.32139 TIMING: 38711000 CPU: 103.698, 0.00934743/step Wall: 103.698, 0.00934743/step, 29.312 hours remaining, 3577.261719 MB of memory in use. ENERGY: 38711000 1855.7107 10505.5910 6849.4103 103.1162 -81451.8100 647.8643 0.0000 0.0000 24520.5613 -36969.5562 311.6105 -61490.1175 -36792.3656 310.6189 426.2301 454.1022 350176.4657 10.3161 10.1899 LDB: ============= START OF LOAD BALANCING ============== 108.996 LDB: ============== END OF LOAD BALANCING =============== 108.997 LDB: =============== DONE WITH MIGRATION ================ 108.998 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109.376 LDB: Largest compute 1642 load 0.041363 is 12.6% of average load 0.329092 LDB: Average compute 0.011163 is 3.4% of average load 0.329092 LDB: TIME 109.378 LOAD: AVG 0.329092 MAX 0.366148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3577.26 MB LDB: TIME 109.381 LOAD: AVG 0.329092 MAX 0.366148 PROXIES: TOTAL 1140 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3577.26 MB LDB: TIME 109.384 LOAD: AVG 0.329092 MAX 0.346993 PROXIES: TOTAL 1139 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3577.26 MB LDB: ============== END OF LOAD BALANCING =============== 109.386 LDB: =============== DONE WITH MIGRATION ================ 109.388 Info: useSync: 1 useProxySync: 0 PRESSURE: 38711500 393.937 -164.118 284.176 -164.118 -78.4976 262.71 284.176 262.71 241.823 GPRESSURE: 38711500 386.616 -96.4184 280.85 -227.753 69.98 221.871 216.587 283.512 215.774 PRESSAVG: 38711500 -18.0172 36.5565 -35.926 36.5565 -3.8967 50.3346 -35.926 50.3346 -14.3292 GPRESSAVG: 38711500 -20.8903 37.5634 -35.7271 34.81 -3.58813 50.4855 -34.2249 48.9295 -15.4878 TIMING: 38711500 CPU: 108.43, 0.00946352/step Wall: 108.43, 0.00946352/step, 29.6747 hours remaining, 3577.261719 MB of memory in use. ENERGY: 38711500 1892.4326 10597.5870 6908.0823 80.9625 -81452.9805 611.1692 0.0000 0.0000 24413.7756 -36948.9714 310.2534 -61362.7470 -36764.8814 310.6809 185.7541 224.1235 351102.6346 -12.0810 -13.3221 PRESSURE: 38712000 356.289 -105.054 -107.993 -105.054 -222.475 -295.085 -107.993 -295.085 66.4192 GPRESSURE: 38712000 341.873 -40.6264 -53.952 -139.429 -207.639 -148.647 -120.847 -323.55 106.643 PRESSAVG: 38712000 34.2993 0.583292 38.2852 0.583292 -66.2803 21.0904 38.2852 21.0904 3.08153 GPRESSAVG: 38712000 35.3302 -1.28736 38.577 1.18294 -65.9161 22.1375 36.8265 20.9789 2.78526 TIMING: 38712000 CPU: 113.11, 0.00935981/step Wall: 113.11, 0.00935981/step, 29.3482 hours remaining, 3577.261719 MB of memory in use. ENERGY: 38712000 1900.0272 10514.8609 6898.1553 102.2960 -81571.7992 859.5126 0.0000 0.0000 24469.2617 -36827.6855 310.9586 -61296.9472 -36653.0437 310.6110 66.7446 80.2923 350701.3516 -9.6331 -9.2669 PRESSURE: 38712500 239.246 -14.9635 -141.633 -14.9635 588.349 117.383 -141.633 117.383 -25.5555 GPRESSURE: 38712500 282.817 -1.65281 -225.2 61.2525 472.777 125.038 82.5845 118.63 44.9989 PRESSAVG: 38712500 18.5131 43.5928 -5.17398 43.5928 -32.4392 6.66253 -5.17398 6.66253 23.6284 GPRESSAVG: 38712500 17.5541 43.2975 -6.56269 43.564 -32.1504 4.41746 -4.84586 8.77134 23.7611 TIMING: 38712500 CPU: 117.771, 0.00932243/step Wall: 117.771, 0.00932243/step, 29.2297 hours remaining, 3577.261719 MB of memory in use. ENERGY: 38712500 1933.1170 10492.1258 6842.1180 88.4539 -81736.9699 830.3697 0.0000 0.0000 24616.4519 -36934.3337 312.8291 -61550.7855 -36762.3573 310.8797 267.3464 266.8646 351208.5788 3.2341 3.0549 LDB: ============= START OF LOAD BALANCING ============== 124.013 LDB: ============== END OF LOAD BALANCING =============== 124.013 LDB: =============== DONE WITH MIGRATION ================ 124.014 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 124.387 LDB: Largest compute 3083 load 0.040908 is 12.4% of average load 0.329477 LDB: Average compute 0.011179 is 3.4% of average load 0.329477 LDB: TIME 124.389 LOAD: AVG 0.329477 MAX 0.358063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3577.26 MB LDB: TIME 124.392 LOAD: AVG 0.329477 MAX 0.358063 PROXIES: TOTAL 1139 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3577.26 MB LDB: TIME 124.397 LOAD: AVG 0.329477 MAX 0.34682 PROXIES: TOTAL 1138 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3577.26 MB LDB: ============== END OF LOAD BALANCING =============== 124.399 LDB: =============== DONE WITH MIGRATION ================ 124.401 Info: useSync: 1 useProxySync: 0 PRESSURE: 38713000 -327.492 -84.6012 -441.63 -84.6012 126.503 -155.905 -441.63 -155.905 -75.5642 GPRESSURE: 38713000 -264.951 -24.1193 -391.024 -145.24 257.59 -174.211 -448.758 -228.725 -203.039 PRESSAVG: 38713000 -44.6898 3.39849 62.2221 3.39849 33.7552 3.18474 62.2221 3.18474 -5.8255 GPRESSAVG: 38713000 -46.6123 6.15691 64.6019 3.00961 34.4748 4.35263 62.4683 2.42944 -6.37447 TIMING: 38713000 CPU: 122.499, 0.00945586/step Wall: 122.499, 0.00945586/step, 29.6468 hours remaining, 3577.261719 MB of memory in use. ENERGY: 38713000 1891.8410 10441.7781 6913.5037 100.2743 -81754.4310 613.3162 0.0000 0.0000 24435.6855 -37358.0322 310.5319 -61793.7177 -37185.1016 310.4672 -92.1843 -70.1332 350083.2289 -5.5867 -6.1707 PRESSURE: 38713500 -146.964 -226.091 136.058 -226.091 -297.208 -296.752 136.058 -296.752 472.763 GPRESSURE: 38713500 -134.255 -137.482 98.4226 -235.205 -172.337 -210.025 39.3252 -295.755 399.655 PRESSAVG: 38713500 -20.9367 -24.7713 -29.0576 -24.7713 2.18623 17.3991 -29.0576 17.3991 -1.91612 GPRESSAVG: 38713500 -22.6207 -25.6099 -31.3561 -24.8917 1.60108 17.381 -30.589 16.0976 -2.16765 TIMING: 38713500 CPU: 127.155, 0.00931202/step Wall: 127.155, 0.00931202/step, 29.1945 hours remaining, 3577.261719 MB of memory in use. ENERGY: 38713500 1914.3421 10423.6761 6863.4596 86.1092 -81369.5603 648.5108 0.0000 0.0000 24330.9375 -37102.5249 309.2007 -61433.4624 -36918.5592 308.9439 9.5303 31.0211 350888.8801 -6.8889 -7.7291 PRESSURE: 38714000 -607.738 534.378 -79.2516 534.378 -272.895 7.12187 -79.2516 7.12187 -468.726 GPRESSURE: 38714000 -373.313 422.412 -70.4885 547.421 -223.75 -81.8042 -98.0576 136.384 -636.093 PRESSAVG: 38714000 -45.8221 -6.24456 -33.4162 -6.24456 71.3636 3.24496 -33.4162 3.24496 4.01062 GPRESSAVG: 38714000 -46.9824 -5.50746 -33.3868 -6.13684 72.2079 1.62146 -33.4225 2.22881 5.70551 TIMING: 38714000 CPU: 131.839, 0.0093686/step Wall: 131.839, 0.0093686/step, 29.3706 hours remaining, 3577.261719 MB of memory in use. ENERGY: 38714000 1819.3773 10463.6143 6906.1861 91.7715 -81252.5117 453.5143 0.0000 0.0000 24449.6908 -37068.3575 310.7099 -61518.0483 -36889.7145 310.8388 -449.7866 -411.0518 350584.3516 9.8507 10.3103 PRESSURE: 38714500 -605.595 -37.8457 245.306 -37.8457 -206.043 188.197 245.306 188.197 -211.153 GPRESSURE: 38714500 -396.203 -125.32 256.7 32.7041 -152.508 157.378 157.482 155.404 -384.48 PRESSAVG: 38714500 -38.9166 -32.8325 -38.6734 -32.8325 11.3749 -14.1491 -38.6734 -14.1491 22.8548 GPRESSAVG: 38714500 -37.8394 -34.5596 -39.2179 -31.9199 11.078 -14.5929 -37.9553 -14.3914 23.6014 TIMING: 38714500 CPU: 136.547, 0.00941541/step Wall: 136.547, 0.00941541/step, 29.516 hours remaining, 3577.261719 MB of memory in use. ENERGY: 38714500 1968.1359 10521.3410 6916.5446 88.7449 -81364.7612 568.7908 0.0000 0.0000 24557.9930 -36743.2109 312.0862 -61301.2040 -36565.0905 311.0262 -340.9305 -311.0636 351265.6564 -1.5623 -1.0533 LDB: ============= START OF LOAD BALANCING ============== 139.011 LDB: ============== END OF LOAD BALANCING =============== 139.011 LDB: =============== DONE WITH MIGRATION ================ 139.012 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 139.388 LDB: Largest compute 1642 load 0.038714 is 11.7% of average load 0.329849 LDB: Average compute 0.011182 is 3.4% of average load 0.329849 LDB: TIME 139.392 LOAD: AVG 0.329849 MAX 0.357573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3577.26 MB LDB: TIME 139.393 LOAD: AVG 0.329849 MAX 0.357573 PROXIES: TOTAL 1138 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3577.26 MB LDB: TIME 139.398 LOAD: AVG 0.329849 MAX 0.347467 PROXIES: TOTAL 1136 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3577.26 MB LDB: ============== END OF LOAD BALANCING =============== 139.4 LDB: =============== DONE WITH MIGRATION ================ 139.402 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38715000 WRITING COORDINATES TO RESTART FILE AT STEP 38715000 FINISHED WRITING RESTART COORDINATES The last position output (seq=38715000) takes 0.005 seconds, 3619.262 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38715000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=38715000) takes 0.003 seconds, 3619.262 MB of memory in use PRESSURE: 38715000 62.6708 -458.042 -285.883 -458.042 221.699 -66.4121 -285.883 -66.4121 17.3585 GPRESSURE: 38715000 134.885 -311.689 -147.162 -300.714 273.698 -134.017 -211.266 -64.4565 -11.0463 PRESSAVG: 38715000 -36.5015 -26.2943 -13.1388 -26.2943 48.8024 -21.8943 -13.1388 -21.8943 2.31837 GPRESSAVG: 38715000 -37.0266 -24.7019 -13.081 -26.549 47.3889 -19.6979 -13.9172 -22.3752 2.13448 TIMING: 38715000 CPU: 141.229, 0.00936452/step Wall: 141.229, 0.00936452/step, 29.3552 hours remaining, 3619.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38715000 1917.7795 10468.2325 6887.9098 78.2839 -81365.9154 698.9484 0.0000 0.0000 24413.9878 -36900.7735 310.2561 -61314.7613 -36719.6858 311.4234 100.5760 132.5123 350364.7019 4.8731 4.1656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38715000 PRESSURE: 38715500 322.141 98.9743 -276.91 98.9743 351.401 -31.776 -276.91 -31.776 683.294 GPRESSURE: 38715500 339.535 181.148 -222.004 108.45 329.966 -9.66237 -195.081 -7.67756 707.132 PRESSAVG: 38715500 -23.2233 0.574142 52.585 0.574142 -60.5231 64.6277 52.585 64.6277 -11.7351 GPRESSAVG: 38715500 -24.5041 1.64434 51.6411 1.90656 -59.7616 64.9784 54.0985 63.1612 -9.27704 TIMING: 38715500 CPU: 145.867, 0.00927523/step Wall: 145.867, 0.00927523/step, 29.074 hours remaining, 3619.261719 MB of memory in use. ENERGY: 38715500 1869.8291 10433.3126 6881.0995 89.1476 -81722.7920 1112.5371 0.0000 0.0000 24534.4294 -36802.4367 311.7867 -61336.8661 -36620.7369 310.4105 452.2790 458.8777 351744.7018 -31.8272 -31.1809 PRESSURE: 38716000 -135.145 -52.064 -14.7524 -52.064 -365.375 -40.7973 -14.7524 -40.7973 -370.811 GPRESSURE: 38716000 -29.3628 -30.8504 113.854 -4.73111 -436.361 -158.729 -127.852 -127.167 -351.36 PRESSAVG: 38716000 -15.335 4.15822 -19.7139 4.15822 2.71576 27.5243 -19.7139 27.5243 25.0425 GPRESSAVG: 38716000 -16.1288 1.77997 -17.8204 5.21802 5.08206 24.3192 -20.1408 27.0879 24.8994 TIMING: 38716000 CPU: 150.546, 0.00935916/step Wall: 150.546, 0.00935916/step, 29.3358 hours remaining, 3619.261719 MB of memory in use. ENERGY: 38716000 1873.3975 10563.3004 6919.7999 84.3235 -81160.7702 474.9439 0.0000 0.0000 24470.1487 -36774.8564 310.9698 -61245.0051 -36598.4096 311.6871 -290.4436 -272.3612 352151.0628 4.1411 4.6176 LDB: ============= START OF LOAD BALANCING ============== 153.949 LDB: ============== END OF LOAD BALANCING =============== 153.949 LDB: =============== DONE WITH MIGRATION ================ 153.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 154.323 LDB: Largest compute 3083 load 0.040808 is 12.4% of average load 0.328260 LDB: Average compute 0.011153 is 3.4% of average load 0.328260 LDB: TIME 154.325 LOAD: AVG 0.32826 MAX 0.356194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3619.26 MB LDB: TIME 154.327 LOAD: AVG 0.32826 MAX 0.356194 PROXIES: TOTAL 1136 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3619.26 MB LDB: TIME 154.333 LOAD: AVG 0.32826 MAX 0.346073 PROXIES: TOTAL 1135 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3619.26 MB LDB: ============== END OF LOAD BALANCING =============== 154.335 LDB: =============== DONE WITH MIGRATION ================ 154.338 Info: useSync: 1 useProxySync: 0 PRESSURE: 38716500 -60.0018 106.157 -205.105 106.157 -114.73 92.6559 -205.105 92.6559 -375.493 GPRESSURE: 38716500 59.1171 45.7665 -182.482 132.454 -115.889 201.674 -272.989 219.6 -377.061 PRESSAVG: 38716500 5.14367 -80.6256 92.509 -80.6256 -1.76033 25.5775 92.509 25.5775 -6.71185 GPRESSAVG: 38716500 8.05241 -81.2203 91.8322 -80.7485 -1.12437 27.1659 92.2838 24.6476 -6.83479 TIMING: 38716500 CPU: 155.229, 0.00936546/step Wall: 155.229, 0.00936546/step, 29.3542 hours remaining, 3619.261719 MB of memory in use. ENERGY: 38716500 1845.1728 10503.7801 6916.0524 88.5635 -81436.6336 674.3193 0.0000 0.0000 24403.9757 -37004.7698 310.1289 -61408.7455 -36836.3033 311.7708 -183.4083 -144.6109 351650.1363 -1.1095 0.0311 PRESSURE: 38717000 -27.7379 5.69291 174.255 5.69291 -112.486 453.973 174.255 453.973 -38.9569 GPRESSURE: 38717000 15.0121 1.89775 156.138 26.3713 -61.1613 389.86 285.486 615.633 -43.3311 PRESSAVG: 38717000 17.7717 -53.466 57.5166 -53.466 -12.9566 26.6113 57.5166 26.6113 -42.8395 GPRESSAVG: 38717000 15.461 -57.3535 56.894 -53.7089 -10.7409 25.3943 57.9727 25.9017 -42.3779 TIMING: 38717000 CPU: 159.905, 0.00935279/step Wall: 159.905, 0.00935279/step, 29.3132 hours remaining, 3619.261719 MB of memory in use. ENERGY: 38717000 1873.3807 10488.2137 6848.7157 86.3102 -81651.5844 847.7032 0.0000 0.0000 24545.9530 -36961.3080 311.9332 -61507.2610 -36783.6063 310.2161 -59.7270 -29.8268 351739.6576 -12.6748 -12.5526 PRESSURE: 38717500 461.375 27.4403 80.7775 27.4403 -180.69 -57.0652 80.7775 -57.0652 22.4864 GPRESSURE: 38717500 488.702 186.798 102.104 29.5829 30.3407 -21.9751 -142.853 -111.939 -138.779 PRESSAVG: 38717500 -5.66704 -51.2002 10.5099 -51.2002 18.7168 55.8319 10.5099 55.8319 -0.639047 GPRESSAVG: 38717500 -7.60506 -51.455 11.368 -51.6094 19.8361 56.1157 8.30932 55.9773 -1.23363 TIMING: 38717500 CPU: 164.614, 0.00941736/step Wall: 164.614, 0.00941736/step, 29.5143 hours remaining, 3619.261719 MB of memory in use. ENERGY: 38717500 1884.2037 10454.6782 6883.1810 80.3844 -81677.2694 692.4421 0.0000 0.0000 24496.9429 -37185.4371 311.3103 -61682.3800 -37008.8615 310.0207 101.0573 126.7545 349661.1751 4.1369 3.6658 LDB: ============= START OF LOAD BALANCING ============== 168.959 LDB: ============== END OF LOAD BALANCING =============== 168.959 LDB: =============== DONE WITH MIGRATION ================ 168.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 169.337 LDB: Largest compute 1744 load 0.041084 is 12.4% of average load 0.330155 LDB: Average compute 0.011192 is 3.4% of average load 0.330155 LDB: TIME 169.34 LOAD: AVG 0.330155 MAX 0.357204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3619.26 MB LDB: TIME 169.342 LOAD: AVG 0.330155 MAX 0.357204 PROXIES: TOTAL 1135 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3619.26 MB LDB: TIME 169.346 LOAD: AVG 0.330155 MAX 0.34792 PROXIES: TOTAL 1134 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3619.26 MB LDB: ============== END OF LOAD BALANCING =============== 169.349 LDB: =============== DONE WITH MIGRATION ================ 169.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 38718000 282.351 0.591135 5.72079 0.591135 84.495 56.4123 5.72079 56.4123 79.5616 GPRESSURE: 38718000 178.701 -156.354 69.7244 124.197 155.091 44.9813 43.5881 -124.764 168.037 PRESSAVG: 38718000 47.4861 21.6487 5.98381 21.6487 -41.4438 11.9711 5.98381 11.9711 10.2804 GPRESSAVG: 38718000 47.6422 21.6037 6.54662 23.1988 -41.8866 13.3937 4.49045 11.7337 9.05349 TIMING: 38718000 CPU: 169.31, 0.00939195/step Wall: 169.31, 0.00939195/step, 29.4333 hours remaining, 3619.261719 MB of memory in use. ENERGY: 38718000 1895.3343 10543.4898 6929.6242 85.4904 -81520.0403 699.1938 0.0000 0.0000 24392.8256 -36974.0821 309.9872 -61366.9077 -36791.4361 310.5490 148.8025 167.2764 348802.9962 5.4409 4.9364 PRESSURE: 38718500 146.317 84.6162 -221.973 84.6162 139.232 75.305 -221.973 75.305 182.583 GPRESSURE: 38718500 190.109 -14.0774 -168.965 207.583 201.497 30.0643 -123.315 117.109 156.001 PRESSAVG: 38718500 -18.6227 -12.3705 29.6663 -12.3705 57.7489 35.6502 29.6663 35.6502 -9.79038 GPRESSAVG: 38718500 -19.3813 -13.9594 30.3928 -14.0633 57.2492 33.7836 30.3132 35.6841 -11.7463 TIMING: 38718500 CPU: 173.957, 0.00929326/step Wall: 173.957, 0.00929326/step, 29.1228 hours remaining, 3619.261719 MB of memory in use. ENERGY: 38718500 1924.9270 10454.4707 6885.4883 96.4856 -81460.6583 602.0688 0.0000 0.0000 24544.4888 -36952.7291 311.9146 -61497.2179 -36770.8765 310.9211 156.0441 182.5355 349694.8506 9.7786 8.7072 PRESSURE: 38719000 245.456 90.7083 -175.801 90.7083 171.754 -162.06 -175.801 -162.06 242.129 GPRESSURE: 38719000 334.207 60.3332 -111.915 104.512 277.913 -128.118 -184.324 -314.673 146.335 PRESSAVG: 38719000 -31.1519 -0.531278 -37.1098 -0.531278 15.9487 23.1084 -37.1098 23.1084 15.6711 GPRESSAVG: 38719000 -31.4085 -1.35459 -35.8764 0.306406 16.1038 22.3896 -37.1987 22.4759 16.0091 TIMING: 38719000 CPU: 178.625, 0.00933635/step Wall: 178.625, 0.00933635/step, 29.2565 hours remaining, 3619.261719 MB of memory in use. ENERGY: 38719000 1937.2345 10467.1880 6890.6622 95.7069 -81369.6503 524.1770 0.0000 0.0000 24499.0337 -36955.6481 311.3369 -61454.6818 -36775.2995 310.7789 219.7800 252.8184 350051.2982 0.1560 0.2348 LDB: ============= START OF LOAD BALANCING ============== 183.897 LDB: ============== END OF LOAD BALANCING =============== 183.898 LDB: =============== DONE WITH MIGRATION ================ 183.899 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 184.273 LDB: Largest compute 1040 load 0.040919 is 12.4% of average load 0.329219 LDB: Average compute 0.011200 is 3.4% of average load 0.329219 LDB: TIME 184.276 LOAD: AVG 0.329219 MAX 0.356998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3619.26 MB LDB: TIME 184.278 LOAD: AVG 0.329219 MAX 0.356998 PROXIES: TOTAL 1134 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3619.26 MB LDB: TIME 184.281 LOAD: AVG 0.329219 MAX 0.347079 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3619.26 MB LDB: ============== END OF LOAD BALANCING =============== 184.283 LDB: =============== DONE WITH MIGRATION ================ 184.285 Info: useSync: 1 useProxySync: 0 PRESSURE: 38719500 -485.636 228.872 -187.133 228.872 -88.7799 -44.3056 -187.133 -44.3056 171.711 GPRESSURE: 38719500 -244.725 212.766 -270.238 183.703 -153.059 -101.963 -179.574 21.4378 1.72127 PRESSAVG: 38719500 -57.5526 -61.1339 -39.5689 -61.1339 81.3042 25.4248 -39.5689 25.4248 19.0205 GPRESSAVG: 38719500 -58.1122 -62.8538 -40.5145 -60.8712 81.1876 25.3831 -37.6531 27.0234 17.9991 TIMING: 38719500 CPU: 183.324, 0.00939815/step Wall: 183.324, 0.00939815/step, 29.4489 hours remaining, 3619.261719 MB of memory in use. ENERGY: 38719500 1839.2495 10510.6119 6859.7435 89.5669 -81277.9378 594.3167 0.0000 0.0000 24450.0568 -36934.3925 310.7145 -61384.4493 -36759.5163 310.7013 -134.2348 -132.0209 349667.9799 14.2574 13.6915 WRITING COORDINATES TO DCD FILE AT STEP 38720000 WRITING COORDINATES TO RESTART FILE AT STEP 38720000 FINISHED WRITING RESTART COORDINATES The last position output (seq=38720000) takes 0.053 seconds, 3661.262 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38720000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=38720000) takes 0.003 seconds, 3661.262 MB of memory in use PRESSURE: 38720000 -82.151 257.336 -87.4526 257.336 407.103 289.352 -87.4526 289.352 308.075 GPRESSURE: 38720000 17.4565 205.439 -179.531 144.238 406.612 227.051 -244.642 238.605 304.921 PRESSAVG: 38720000 -55.9683 -3.6998 1.00953 -3.6998 32.6336 16.3105 1.00953 16.3105 -6.20116 GPRESSAVG: 38720000 -56.0185 -4.18592 1.34222 -2.28888 31.9371 18.3705 0.0602122 14.0314 -5.37196 TIMING: 38720000 CPU: 188.06, 0.00947259/step Wall: 188.06, 0.00947258/step, 29.6808 hours remaining, 3661.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38720000 1930.3551 10425.6451 6913.3450 89.4862 -81610.7010 723.0181 0.0000 0.0000 24298.7202 -37230.1313 308.7913 -61528.8515 -37054.2729 310.6095 211.0091 242.9964 350675.7072 -9.8453 -9.8178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38720000 PRESSURE: 38720500 -335.834 28.439 -83.6805 28.439 -1015.39 210.342 -83.6805 210.342 -651.697 GPRESSURE: 38720500 -339.904 233.975 -60.7681 68.5214 -1026.48 183.808 -30.5552 140.418 -571.254 PRESSAVG: 38720500 -78.6922 -57.904 -34.1439 -57.904 15.8677 -9.19733 -34.1439 -9.19733 3.64384 GPRESSAVG: 38720500 -78.1741 -56.2754 -34.4947 -56.3453 16.3976 -11.1618 -36.3437 -6.18218 4.87472 TIMING: 38720500 CPU: 192.718, 0.00931548/step Wall: 192.718, 0.00931548/step, 29.1872 hours remaining, 3661.261719 MB of memory in use. ENERGY: 38720500 1906.6034 10378.9480 6911.9655 85.7496 -81591.3236 581.3910 0.0000 0.0000 24494.5679 -37232.0982 311.2802 -61726.6661 -37056.0956 309.2163 -667.6410 -645.8794 350606.1200 -19.7269 -18.9673 LDB: ============= START OF LOAD BALANCING ============== 198.922 LDB: ============== END OF LOAD BALANCING =============== 198.922 LDB: =============== DONE WITH MIGRATION ================ 198.924 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 199.298 LDB: Largest compute 480 load 0.039098 is 11.9% of average load 0.329604 LDB: Average compute 0.011210 is 3.4% of average load 0.329604 LDB: TIME 199.301 LOAD: AVG 0.329604 MAX 0.358837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3661.26 MB LDB: TIME 199.304 LOAD: AVG 0.329604 MAX 0.358837 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.26 MB LDB: TIME 199.308 LOAD: AVG 0.329604 MAX 0.347508 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.26 MB LDB: ============== END OF LOAD BALANCING =============== 199.31 LDB: =============== DONE WITH MIGRATION ================ 199.313 Info: useSync: 1 useProxySync: 0 PRESSURE: 38721000 412.645 -335.671 -281.527 -335.671 -198.592 -36.5012 -281.527 -36.5012 -207.384 GPRESSURE: 38721000 437.781 -266.986 -57.6418 -276.055 -197.569 193.06 -289.768 70.7117 -141.53 PRESSAVG: 38721000 -39.1382 -25.5624 38.3796 -25.5624 9.6526 -6.40116 38.3796 -6.40116 4.36043 GPRESSAVG: 38721000 -38.0106 -26.1922 37.6215 -24.2705 8.7839 -5.7473 38.8729 -7.20288 3.94054 TIMING: 38721000 CPU: 197.41, 0.00938399/step Wall: 197.41, 0.00938399/step, 29.4006 hours remaining, 3661.261719 MB of memory in use. ENERGY: 38721000 1882.6130 10411.0477 6902.7975 81.3121 -81628.1182 785.4509 0.0000 0.0000 24372.2666 -37192.6303 309.7259 -61564.8969 -37025.8887 309.7171 2.2230 32.8941 348941.6081 -8.3751 -8.4287 PRESSURE: 38721500 393.695 599.758 -401.374 599.758 -185.373 -31.3265 -401.374 -31.3265 473.754 GPRESSURE: 38721500 416.49 481.525 -257.268 396.301 -113.318 -11.7339 -366.331 -64.8188 453.375 PRESSAVG: 38721500 7.84729 35.1658 -16.8216 35.1658 -25.4841 -36.0908 -16.8216 -36.0908 10.5347 GPRESSAVG: 38721500 6.02582 35.0726 -15.0616 35.1443 -25.5554 -35.2959 -16.1757 -37.0821 8.94076 TIMING: 38721500 CPU: 202.095, 0.00937089/step Wall: 202.095, 0.00937089/step, 29.3582 hours remaining, 3661.261719 MB of memory in use. ENERGY: 38721500 1909.1589 10404.3443 6859.9907 101.0858 -81721.5729 827.8052 0.0000 0.0000 24757.3549 -36861.8332 314.6197 -61619.1881 -36692.4664 309.3729 227.3587 252.1826 351086.8720 -2.3673 -3.5296 PRESSURE: 38722000 -341.387 -270.726 177.583 -270.726 -312.15 154.698 177.583 154.698 213.391 GPRESSURE: 38722000 -85.4778 -342.073 205.074 -68.2233 -385.977 -21.7452 213.923 83.808 103.383 PRESSAVG: 38722000 19.0692 16.7277 16.9955 16.7277 -43.3744 -12.3162 16.9955 -12.3162 10.4386 GPRESSAVG: 38722000 19.6008 19.3555 18.3505 15.9216 -43.9845 -13.3688 17.6107 -13.2778 11.0443 TIMING: 38722000 CPU: 206.796, 0.00940023/step Wall: 206.796, 0.00940023/step, 29.4488 hours remaining, 3661.261719 MB of memory in use. ENERGY: 38722000 1928.9261 10434.8345 6904.4504 85.0277 -81503.2944 641.9658 0.0000 0.0000 24528.7315 -36979.3583 311.7143 -61508.0898 -36800.6327 311.2129 -146.7156 -122.6906 350651.4772 -4.6222 -4.4465 PRESSURE: 38722500 -179.626 69.5116 -182.732 69.5116 578.181 -428.583 -182.732 -428.583 152.461 GPRESSURE: 38722500 -66.0308 110.659 -90.2292 -121.268 477.15 -365.093 -83.6369 -317.983 174.51 PRESSAVG: 38722500 -1.56902 -41.838 -30.9577 -41.838 4.9652 4.88147 -30.9577 4.88147 16.95 GPRESSAVG: 38722500 -0.316387 -42.1311 -30.7236 -44.8219 4.04875 7.53866 -33.0922 5.06872 17.3992 TIMING: 38722500 CPU: 211.498, 0.00940434/step Wall: 211.498, 0.00940434/step, 29.4604 hours remaining, 3661.261719 MB of memory in use. ENERGY: 38722500 1882.8996 10473.1512 6846.4125 96.5031 -81704.9498 718.3859 0.0000 0.0000 24660.9356 -37026.6619 313.3944 -61687.5975 -36850.6347 310.1713 183.6719 195.2096 349920.0152 6.7821 7.0438 LDB: ============= START OF LOAD BALANCING ============== 213.964 LDB: ============== END OF LOAD BALANCING =============== 213.964 LDB: =============== DONE WITH MIGRATION ================ 213.965 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 214.34 LDB: Largest compute 732 load 0.041236 is 12.5% of average load 0.330217 LDB: Average compute 0.011211 is 3.4% of average load 0.330217 LDB: TIME 214.343 LOAD: AVG 0.330217 MAX 0.360873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3661.26 MB LDB: TIME 214.345 LOAD: AVG 0.330217 MAX 0.360873 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.26 MB LDB: TIME 214.348 LOAD: AVG 0.330217 MAX 0.348044 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.26 MB LDB: ============== END OF LOAD BALANCING =============== 214.351 LDB: =============== DONE WITH MIGRATION ================ 214.353 Info: useSync: 1 useProxySync: 0 PRESSURE: 38723000 34.1941 -428.119 152.409 -428.119 -0.0995219 199.829 152.409 199.829 -140.468 GPRESSURE: 38723000 82.9189 -598.313 168.919 -408.619 -44.5249 173.995 116.776 131.98 -108.882 PRESSAVG: 38723000 35.7578 14.8198 -37.8988 14.8198 -4.64957 51.0491 -37.8988 51.0491 -36.8701 GPRESSAVG: 38723000 36.6669 14.5187 -38.89 13.8788 -4.63336 49.4007 -37.7122 52.2568 -36.8792 TIMING: 38723000 CPU: 216.206, 0.00941609/step Wall: 216.206, 0.00941609/step, 29.4959 hours remaining, 3661.261719 MB of memory in use. ENERGY: 38723000 1855.9469 10679.2920 6862.4001 91.2815 -81475.7633 533.1427 0.0000 0.0000 24498.7059 -36954.9943 311.3327 -61453.7002 -36783.9650 310.4383 -35.4578 -23.4959 350061.0910 -1.9206 -1.6152 PRESSURE: 38723500 -605.279 -276.017 -211.991 -276.017 -203.496 -565.683 -211.991 -565.683 -37.8992 GPRESSURE: 38723500 -532.131 -229.544 -125.632 -270.066 -343.051 -638.419 -320.857 -372.31 61.7511 PRESSAVG: 38723500 101.185 -86.5348 -31.6807 -86.5348 -42.5932 -29.7488 -31.6807 -29.7488 27.6909 GPRESSAVG: 38723500 101.45 -85.2515 -32.4904 -86.1919 -42.4785 -30.116 -30.3655 -27.0306 27.8488 TIMING: 38723500 CPU: 220.926, 0.0094401/step Wall: 220.926, 0.00944011/step, 29.5698 hours remaining, 3661.261719 MB of memory in use. ENERGY: 38723500 1885.8801 10509.3960 6847.0878 97.6770 -81311.7539 591.9075 0.0000 0.0000 24808.4501 -36571.3553 315.2690 -61379.8054 -36390.1723 311.8801 -282.2247 -271.1436 350096.7891 28.7609 28.9399 PRESSURE: 38724000 -208.772 -116.581 -208.546 -116.581 -45.1638 300.525 -208.546 300.525 -150.804 GPRESSURE: 38724000 -206.224 60.6514 -191.606 5.50424 79.1614 216.872 -34.1603 250.206 -162.337 PRESSAVG: 38724000 -44.3042 -37.3438 -10.7626 -37.3438 28.715 31.4096 -10.7626 31.4096 -25.4665 GPRESSAVG: 38724000 -44.4917 -38.7381 -10.7725 -36.9616 30.7731 32.3916 -9.47868 27.0899 -26.4057 TIMING: 38724000 CPU: 225.611, 0.00936991/step Wall: 225.611, 0.00936991/step, 29.3486 hours remaining, 3661.261719 MB of memory in use. ENERGY: 38724000 1954.8537 10429.4683 6867.9073 85.8890 -81616.7453 764.3598 0.0000 0.0000 24477.2318 -37037.0354 311.0598 -61514.2672 -36841.9803 311.5222 -134.9130 -96.4666 349821.8369 -13.6852 -13.3748 LDB: ============= START OF LOAD BALANCING ============== 229.013 LDB: ============== END OF LOAD BALANCING =============== 229.013 LDB: =============== DONE WITH MIGRATION ================ 229.014 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 229.395 LDB: Largest compute 666 load 0.040754 is 12.3% of average load 0.330113 LDB: Average compute 0.011207 is 3.4% of average load 0.330113 LDB: TIME 229.398 LOAD: AVG 0.330113 MAX 0.367528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3661.26 MB LDB: TIME 229.4 LOAD: AVG 0.330113 MAX 0.367528 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.26 MB LDB: TIME 229.404 LOAD: AVG 0.330113 MAX 0.348005 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.26 MB LDB: ============== END OF LOAD BALANCING =============== 229.407 LDB: =============== DONE WITH MIGRATION ================ 229.409 Info: useSync: 1 useProxySync: 0 PRESSURE: 38724500 -17.7245 -315.664 -18.2792 -315.664 -354.962 73.7084 -18.2792 73.7084 -248.476 GPRESSURE: 38724500 -92.195 -405.021 73.0957 -301.513 -247.83 33.9511 2.26166 -62.9675 -199.246 PRESSAVG: 38724500 37.5125 -24.6608 28.645 -24.6608 20.3451 -6.29057 28.645 -6.29057 3.10327 GPRESSAVG: 38724500 36.1066 -26.257 30.5167 -26.1905 20.6801 -7.05189 27.8728 -5.13402 4.31813 TIMING: 38724500 CPU: 230.351, 0.00948061/step Wall: 230.351, 0.00948061/step, 29.6941 hours remaining, 3661.261719 MB of memory in use. ENERGY: 38724500 1916.4582 10525.9720 6868.3752 88.1543 -81411.2405 501.5031 0.0000 0.0000 24413.9471 -37096.8305 310.2556 -61510.7776 -36913.4331 310.8317 -207.0542 -179.7569 349688.7821 20.3203 20.3683 WRITING COORDINATES TO DCD FILE AT STEP 38725000 WRITING COORDINATES TO RESTART FILE AT STEP 38725000 FINISHED WRITING RESTART COORDINATES The last position output (seq=38725000) takes 0.005 seconds, 3661.395 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38725000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=38725000) takes 0.003 seconds, 3661.395 MB of memory in use PRESSURE: 38725000 209.119 302.779 -515.37 302.779 164.194 -15.1302 -515.37 -15.1302 680.926 GPRESSURE: 38725000 341.07 210.832 -444.417 181.645 196.584 -134.744 -387.69 -276.354 600.191 PRESSAVG: 38725000 63.456 -10.3893 -10.6287 -10.3893 -52.3096 49.764 -10.6287 49.764 11.7135 GPRESSAVG: 38725000 66.7096 -11.8825 -10.9028 -10.6745 -54.5523 50.6397 -12.5085 51.555 11.0594 TIMING: 38725000 CPU: 235.139, 0.00957663/step Wall: 235.139, 0.00957663/step, 29.9935 hours remaining, 3661.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38725000 1907.3870 10497.6216 6898.6793 75.2120 -81794.3398 819.8440 0.0000 0.0000 24466.5519 -37129.0439 310.9241 -61595.5958 -36956.4588 309.6686 351.4131 379.2816 348417.2020 7.6200 7.7389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38725000 PRESSURE: 38725500 598.566 -116.731 -254.293 -116.731 309.622 318.198 -254.293 318.198 367.839 GPRESSURE: 38725500 686.457 -93.7532 -170.518 -314.327 342.823 230.262 -164.739 108.994 351.414 PRESSAVG: 38725500 -29.1948 -4.57696 4.52788 -4.57696 31.8581 51.9091 4.52788 51.9091 14.9742 GPRESSAVG: 38725500 -30.7095 -5.00403 4.20937 -3.41743 30.9104 52.2138 7.5544 53.2178 15.1524 TIMING: 38725500 CPU: 239.891, 0.00950237/step Wall: 239.891, 0.00950237/step, 29.7596 hours remaining, 3661.394531 MB of memory in use. ENERGY: 38725500 1853.3801 10394.2466 6808.3255 89.8613 -81467.0105 779.3972 0.0000 0.0000 24349.2603 -37192.5394 309.4336 -61541.7998 -37012.5064 309.9503 425.3422 460.2313 348939.5608 5.8792 5.1178 LDB: ============= START OF LOAD BALANCING ============== 244.261 LDB: ============== END OF LOAD BALANCING =============== 244.261 LDB: =============== DONE WITH MIGRATION ================ 244.262 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 244.642 LDB: Largest compute 3084 load 0.045574 is 13.8% of average load 0.329468 LDB: Average compute 0.011197 is 3.4% of average load 0.329468 LDB: TIME 244.645 LOAD: AVG 0.329468 MAX 0.360854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3661.39 MB LDB: TIME 244.648 LOAD: AVG 0.329468 MAX 0.360854 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.39 MB LDB: TIME 244.652 LOAD: AVG 0.329468 MAX 0.346831 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.39 MB LDB: ============== END OF LOAD BALANCING =============== 244.654 LDB: =============== DONE WITH MIGRATION ================ 244.657 Info: useSync: 1 useProxySync: 0 PRESSURE: 38726000 -41.6032 -173.145 3.4328 -173.145 -73.6639 -261.858 3.4328 -261.858 16.4317 GPRESSURE: 38726000 35.1228 -116.277 -151.838 -302.32 -29.1377 -167.844 -19.2155 -231.686 -47.8757 PRESSAVG: 38726000 -28.3564 14.0985 -0.53365 14.0985 -16.3556 -27.6668 -0.53365 -27.6668 -2.22419 GPRESSAVG: 38726000 -26.8011 11.7146 0.553029 12.7768 -16.6677 -28.0774 -0.225147 -27.9041 -3.98344 TIMING: 38726000 CPU: 244.629, 0.00947631/step Wall: 244.629, 0.00947631/step, 29.6766 hours remaining, 3661.394531 MB of memory in use. ENERGY: 38726000 1891.8512 10361.3969 6891.7061 97.1502 -81616.2807 652.5814 0.0000 0.0000 24132.0185 -37589.5765 306.6728 -61721.5949 -37409.5426 308.3286 -32.9451 -13.9635 350042.6636 -15.6454 -15.8174 PRESSURE: 38726500 -87.628 -145.187 -194.428 -145.187 -97.409 -19.0832 -194.428 -19.0832 188.165 GPRESSURE: 38726500 23.0254 -264.636 -300.342 -170.801 -166.388 -99.8465 -143.573 202.534 199.293 PRESSAVG: 38726500 38.5081 -67.6319 21.4098 -67.6319 -53.9466 -27.9898 21.4098 -27.9898 -33.883 GPRESSAVG: 38726500 38.7304 -65.0824 20.7638 -66.5536 -55.971 -27.3414 21.2436 -29.2842 -34.3487 TIMING: 38726500 CPU: 249.335, 0.00941281/step Wall: 249.335, 0.0094128/step, 29.4765 hours remaining, 3661.394531 MB of memory in use. ENERGY: 38726500 1968.7088 10354.6148 6865.3823 91.5764 -81677.0200 669.4805 0.0000 0.0000 24469.0788 -37258.1785 310.9562 -61727.2573 -37084.6083 308.0857 1.0427 18.6436 349674.3877 -16.4405 -17.1965 PRESSURE: 38727000 233.823 206.337 -75.8649 206.337 -70.1589 29.6348 -75.8649 29.6348 19.1478 GPRESSURE: 38727000 369.183 175.052 -49.705 291.866 -74.5695 28.8106 -157.111 53.8359 -2.28203 PRESSAVG: 38727000 38.4434 -48.169 90.6482 -48.169 -18.6363 8.24489 90.6482 8.24489 -31.7551 GPRESSAVG: 38727000 37.6417 -47.7542 91.0322 -46.4084 -18.4975 9.84257 90.7602 8.47228 -32.143 TIMING: 38727000 CPU: 254.009, 0.00934804/step Wall: 254.009, 0.00934805/step, 29.2724 hours remaining, 3661.394531 MB of memory in use. ENERGY: 38727000 1900.6322 10425.9054 6866.3775 93.3522 -81501.6787 584.9006 0.0000 0.0000 24442.4042 -37188.1066 310.6173 -61630.5108 -37010.1927 309.9069 60.9372 97.4439 349927.2251 -3.9827 -4.3330 LDB: ============= START OF LOAD BALANCING ============== 259.267 LDB: ============== END OF LOAD BALANCING =============== 259.267 LDB: =============== DONE WITH MIGRATION ================ 259.268 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 259.646 LDB: Largest compute 666 load 0.041275 is 12.6% of average load 0.328509 LDB: Average compute 0.011159 is 3.4% of average load 0.328509 LDB: TIME 259.649 LOAD: AVG 0.328509 MAX 0.362824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3661.39 MB LDB: TIME 259.652 LOAD: AVG 0.328509 MAX 0.362824 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.39 MB LDB: TIME 259.656 LOAD: AVG 0.328509 MAX 0.346285 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.39 MB LDB: ============== END OF LOAD BALANCING =============== 259.658 LDB: =============== DONE WITH MIGRATION ================ 259.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 38727500 -148.601 37.4506 -187.971 37.4506 129.079 -451.348 -187.971 -451.348 175.152 GPRESSURE: 38727500 -36.9211 48.3624 -247.43 93.1602 169.986 -324.692 -173.745 -560.26 105.362 PRESSAVG: 38727500 51.5477 3.2372 1.54691 3.2372 -19.407 0.831812 1.54691 0.831812 34.4518 GPRESSAVG: 38727500 53.2165 7.02506 2.07302 1.99582 -20.5691 1.91759 2.82271 -0.681443 33.7243 TIMING: 38727500 CPU: 258.69, 0.00936196/step Wall: 258.69, 0.00936196/step, 29.3146 hours remaining, 3661.394531 MB of memory in use. ENERGY: 38727500 1945.9993 10487.7963 6877.8498 80.6801 -81276.5136 669.8551 0.0000 0.0000 24310.6115 -36903.7215 308.9424 -61214.3330 -36728.8189 310.2871 51.8768 79.4759 350129.3657 22.1975 22.1239 PRESSURE: 38728000 -689.445 117.715 110.746 117.715 -589.687 177.546 110.746 177.546 -141.281 GPRESSURE: 38728000 -768.662 163.609 97.0602 -43.0184 -490.67 224.923 90.6354 250.301 -157.774 PRESSAVG: 38728000 64.7821 -84.532 61.429 -84.532 -70.0051 -4.79468 61.429 -4.79468 -7.52885 GPRESSAVG: 38728000 64.6356 -85.0307 63.144 -85.421 -69.8413 -5.84014 61.4429 -6.08718 -7.62247 TIMING: 38728000 CPU: 263.364, 0.00934786/step Wall: 263.364, 0.00934786/step, 29.2692 hours remaining, 3661.394531 MB of memory in use. ENERGY: 38728000 1924.3583 10561.0246 6848.9574 93.0937 -81443.4109 745.8202 0.0000 0.0000 24357.8413 -36912.3154 309.5426 -61270.1567 -36736.2324 311.2192 -473.4712 -472.3685 352260.1999 -4.2506 -4.2761 PRESSURE: 38728500 -267.171 -32.8457 313.111 -32.8457 21.3338 398.098 313.111 398.098 -586.517 GPRESSURE: 38728500 -140.999 211.86 372.168 -238.971 -106.897 355.476 331.483 492.283 -485.794 PRESSAVG: 38728500 7.66964 -81.858 1.54637 -81.858 22.7195 -15.196 1.54637 -15.196 -4.09109 GPRESSAVG: 38728500 9.5362 -82.3493 1.128 -82.3284 22.9722 -14.6371 2.43653 -11.2678 -1.96143 TIMING: 38728500 CPU: 268.024, 0.00931894/step Wall: 268.024, 0.00931894/step, 29.1773 hours remaining, 3661.394531 MB of memory in use. ENERGY: 38728500 1895.9143 10465.3041 6872.1118 89.9042 -81314.6208 548.3217 0.0000 0.0000 24558.9852 -36884.0796 312.0988 -61443.0647 -36702.9220 310.9322 -277.4514 -244.5631 351003.7702 8.7660 10.1823 LDB: ============= START OF LOAD BALANCING ============== 274.248 LDB: ============== END OF LOAD BALANCING =============== 274.248 LDB: =============== DONE WITH MIGRATION ================ 274.249 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 274.622 LDB: Largest compute 3083 load 0.041878 is 12.8% of average load 0.327947 LDB: Average compute 0.011164 is 3.4% of average load 0.327947 LDB: TIME 274.625 LOAD: AVG 0.327947 MAX 0.359608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3661.39 MB LDB: TIME 274.628 LOAD: AVG 0.327947 MAX 0.359608 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.39 MB LDB: TIME 274.631 LOAD: AVG 0.327947 MAX 0.345605 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3661.39 MB LDB: ============== END OF LOAD BALANCING =============== 274.634 LDB: =============== DONE WITH MIGRATION ================ 274.637 Info: useSync: 1 useProxySync: 0 PRESSURE: 38729000 99.654 -209.622 -388.256 -209.622 -257.438 -127.826 -388.256 -127.826 -672.794 GPRESSURE: 38729000 99.8095 -420.615 -304.237 -92.7921 -280.284 -47.7325 -481.197 -155.693 -580.226 PRESSAVG: 38729000 11.8377 -16.1753 8.28136 -16.1753 -8.44613 -16.759 8.28136 -16.759 3.99735 GPRESSAVG: 38729000 12.2202 -16.1516 9.09013 -14.7083 -8.81136 -16.8888 7.38324 -18.8859 5.48981 TIMING: 38729000 CPU: 272.741, 0.00943402/step Wall: 272.741, 0.00943402/step, 29.5363 hours remaining, 3661.394531 MB of memory in use. ENERGY: 38729000 1956.0806 10521.4557 6833.0681 86.5132 -81325.6864 581.1350 0.0000 0.0000 24422.2230 -36925.2109 310.3608 -61347.4338 -36756.2577 310.6104 -276.8593 -253.5668 350883.0158 2.4630 2.9662 PRESSURE: 38729500 928.504 -281.617 162.382 -281.617 566.227 -62.9333 162.382 -62.9333 125.056 GPRESSURE: 38729500 735.715 -193.015 87.8884 -201.663 658.859 -18.0774 106.62 86.8876 283.498 PRESSAVG: 38729500 -6.74999 -42.6289 38.9473 -42.6289 43.041 28.8155 38.9473 28.8155 0.278855 GPRESSAVG: 38729500 -6.58292 -41.3344 39.9931 -43.5657 42.0642 28.829 40.4406 28.8208 -0.177755 TIMING: 38729500 CPU: 277.439, 0.0093965/step Wall: 277.439, 0.0093965/step, 29.4176 hours remaining, 3661.394531 MB of memory in use. ENERGY: 38729500 1860.4733 10527.2005 6825.0209 100.7993 -81370.7238 764.2908 0.0000 0.0000 24326.8951 -36966.0439 309.1493 -61292.9390 -36793.4380 309.7965 539.9291 559.3574 351031.4457 12.1899 11.7678 WRITING COORDINATES TO DCD FILE AT STEP 38730000 WRITING COORDINATES TO RESTART FILE AT STEP 38730000 FINISHED WRITING RESTART COORDINATES The last position output (seq=38730000) takes 0.005 seconds, 3667.395 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38730000 87.054 -11.8124 -54.9461 -11.8124 218.709 73.9788 -54.9461 73.9788 -39.8729 GPRESSURE: 38730000 214.735 47.7274 -199.456 -50.751 71.7303 24.4887 210.007 145.617 48.3402 PRESSAVG: 38730000 -9.75748 -23.6503 2.33901 -23.6503 4.81459 -19.9783 2.33901 -19.9783 14.2411 GPRESSAVG: 38730000 -10.101 -22.3341 0.974896 -24.4536 5.39877 -20.9291 3.20755 -20.2719 14.2111 TIMING: 38730000 CPU: 282.124, 0.00937063/step Wall: 282.124, 0.00937063/step, 29.3353 hours remaining, 3667.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38730000 1842.9785 10430.2766 6865.0065 94.3901 -81322.7926 615.6499 0.0000 0.0000 24344.0898 -37130.4012 309.3679 -61474.4910 -36946.5183 309.3024 88.6299 111.6020 348597.9173 3.0994 3.1696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38730000 PRESSURE: 38730500 -119.146 -433.1 -268.431 -433.1 352.511 168.056 -268.431 168.056 69.2971 GPRESSURE: 38730500 -120.354 -377.305 -186.642 -392.982 403.384 196.115 -244.913 127.024 84.4827 PRESSAVG: 38730500 -14.5599 -42.1223 -50.6034 -42.1223 20.6937 8.71514 -50.6034 8.71514 6.47309 GPRESSAVG: 38730500 -15.2937 -42.474 -49.1385 -41.7186 20.6734 8.80601 -52.0375 7.22362 7.12526 TIMING: 38730500 CPU: 286.812, 0.00937614/step Wall: 286.812, 0.00937614/step, 29.3512 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38730500 1941.8059 10429.9864 6890.6589 83.6399 -81702.1489 904.7917 0.0000 0.0000 24470.0181 -36981.2482 310.9682 -61451.2662 -36792.8557 310.5418 100.8875 122.5043 351118.1836 4.2023 4.1683 LDB: ============= START OF LOAD BALANCING ============== 289.275 LDB: ============== END OF LOAD BALANCING =============== 289.275 LDB: =============== DONE WITH MIGRATION ================ 289.276 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 289.651 LDB: Largest compute 454 load 0.040788 is 12.4% of average load 0.327671 LDB: Average compute 0.011178 is 3.4% of average load 0.327671 LDB: TIME 289.653 LOAD: AVG 0.327671 MAX 0.356349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3667.39 MB LDB: TIME 289.656 LOAD: AVG 0.327671 MAX 0.356349 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3667.39 MB LDB: TIME 289.66 LOAD: AVG 0.327671 MAX 0.345473 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3667.39 MB LDB: ============== END OF LOAD BALANCING =============== 289.662 LDB: =============== DONE WITH MIGRATION ================ 289.664 Info: useSync: 1 useProxySync: 0 PRESSURE: 38731000 -589.255 -486.265 174.68 -486.265 -348.474 56.2636 174.68 56.2636 -220.001 GPRESSURE: 38731000 -520.875 -547.218 208.918 -494.908 -252.15 201.747 -3.15262 108.994 -284.662 PRESSAVG: 38731000 -4.11125 -15.793 -0.743704 -15.793 51.8239 -54.7538 -0.743704 -54.7538 15.8667 GPRESSAVG: 38731000 -4.42786 -18.7811 -0.113436 -16.1716 52.4897 -56.4188 -0.533 -53.5702 12.9445 TIMING: 38731000 CPU: 291.478, 0.00933162/step Wall: 291.478, 0.00933162/step, 29.2106 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38731000 1889.5776 10560.8302 6885.9213 87.5230 -81516.9124 558.6519 0.0000 0.0000 24638.6872 -36895.7211 313.1116 -61534.4083 -36713.6702 310.1734 -385.9101 -352.5625 350794.8470 21.1931 20.3354 PRESSURE: 38731500 -104.498 -221.297 294.501 -221.297 99.2178 -275.878 294.501 -275.878 341.058 GPRESSURE: 38731500 -129.854 -131.098 -39.1545 -102.65 101.301 -295.382 264.766 -127.606 398.135 PRESSAVG: 38731500 65.2142 -33.9844 9.33403 -33.9844 -3.97283 24.7866 9.33403 24.7866 21.3436 GPRESSAVG: 38731500 64.2076 -34.8025 10.3085 -33.9103 -4.47447 24.842 9.64403 25.045 22.0087 TIMING: 38731500 CPU: 296.146, 0.00933666/step Wall: 296.146, 0.00933666/step, 29.2251 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38731500 1939.5591 10406.7078 6886.5461 78.1551 -81653.4463 817.5436 0.0000 0.0000 24290.5174 -37234.4171 308.6871 -61524.9345 -37054.8192 310.3522 111.9259 123.1942 350307.4258 27.5283 27.2473 PRESSURE: 38732000 290.827 202.173 -276.546 202.173 96.6761 -0.768647 -276.546 -0.768647 133.112 GPRESSURE: 38732000 290.408 156.419 -202.255 173.473 134.151 45.7004 -179.122 8.44579 165.06 PRESSAVG: 38732000 -59.949 -4.41669 11.3645 -4.41669 55.25 -22.3254 11.3645 -22.3254 1.50371 GPRESSAVG: 38732000 -60.1526 -5.60456 12.3532 -4.27691 55.2255 -22.8434 11.4274 -22.0119 2.03637 TIMING: 38732000 CPU: 300.823, 0.0093541/step Wall: 300.823, 0.0093541/step, 29.2783 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38732000 1798.7713 10456.4555 6903.5008 77.9875 -81149.7477 518.4774 0.0000 0.0000 24292.3101 -37102.2451 308.7098 -61394.5552 -36922.8438 309.1822 173.5386 196.5398 350494.0961 -1.0651 -0.9636 LDB: ============= START OF LOAD BALANCING ============== 304.217 LDB: ============== END OF LOAD BALANCING =============== 304.217 LDB: =============== DONE WITH MIGRATION ================ 304.218 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 304.596 LDB: Largest compute 3367 load 0.040407 is 12.3% of average load 0.328606 LDB: Average compute 0.011195 is 3.4% of average load 0.328606 LDB: TIME 304.598 LOAD: AVG 0.328606 MAX 0.359104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3667.39 MB LDB: TIME 304.601 LOAD: AVG 0.328606 MAX 0.359104 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3667.39 MB LDB: TIME 304.605 LOAD: AVG 0.328606 MAX 0.346449 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3667.39 MB LDB: ============== END OF LOAD BALANCING =============== 304.607 LDB: =============== DONE WITH MIGRATION ================ 304.609 Info: useSync: 1 useProxySync: 0 PRESSURE: 38732500 155.416 -80.2813 -23.0931 -80.2813 -133.408 143.558 -23.0931 143.558 106.071 GPRESSURE: 38732500 136.844 -77.1778 -18.2487 -71.6597 -74.1129 -28.4778 -216.171 111.647 80.3358 PRESSAVG: 38732500 -53.2982 5.22589 -53.5729 5.22589 25.0475 -19.0508 -53.5729 -19.0508 14.4711 GPRESSAVG: 38732500 -53.0573 7.08628 -53.5776 6.08485 25.1566 -18.2907 -53.8622 -20.3032 13.7518 TIMING: 38732500 CPU: 305.537, 0.00942787/step Wall: 305.537, 0.00942787/step, 29.5079 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38732500 1938.8932 10359.2330 6876.0006 94.2990 -81433.3214 686.2066 0.0000 0.0000 24392.0261 -37086.6628 309.9770 -61478.6889 -36908.7933 310.0653 42.6928 47.6889 350872.0955 -4.5932 -4.7163 PRESSURE: 38733000 -68.6454 114.16 -151.148 114.16 77.4942 -4.79778 -151.148 -4.79778 188.337 GPRESSURE: 38733000 8.97121 75.396 -75.8696 10.6204 126.059 -44.0271 -191.77 -203.739 75.4797 PRESSAVG: 38733000 5.87233 -27.4881 -53.9753 -27.4881 6.12805 14.3206 -53.9753 14.3206 6.25657 GPRESSAVG: 38733000 4.735 -27.0214 -56.2359 -28.2688 6.20138 15.4688 -52.5587 15.5192 4.71418 TIMING: 38733000 CPU: 310.189, 0.00930348/step Wall: 310.189, 0.00930348/step, 29.1173 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38733000 1885.0132 10437.5792 6898.6088 95.0583 -81392.4834 715.4945 0.0000 0.0000 24320.9124 -37039.8169 309.0733 -61360.7294 -36861.8436 309.8392 65.7287 70.1699 351036.6933 6.0856 5.2169 PRESSURE: 38733500 456.066 -243.355 68.9662 -243.355 -62.155 27.9147 68.9662 27.9147 633.767 GPRESSURE: 38733500 429.89 -59.3884 129.861 -310.16 -29.7825 -31.1474 81.1264 125.356 643.916 PRESSAVG: 38733500 34.9039 17.9018 -41.3961 17.9018 13.2564 -11.1143 -41.3961 -11.1143 11.24 GPRESSAVG: 38733500 35.2862 19.9948 -41.5797 18.0995 15.0294 -10.9109 -40.7747 -10.5626 10.4473 TIMING: 38733500 CPU: 314.827, 0.00927535/step Wall: 314.827, 0.00927535/step, 29.028 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38733500 1880.3503 10504.3212 6914.7293 92.5884 -81418.1951 840.9487 0.0000 0.0000 24249.1103 -36936.1470 308.1608 -61185.2573 -36760.6048 310.0618 342.5592 348.0079 349934.6802 19.8001 20.2543 LDB: ============= START OF LOAD BALANCING ============== 319.155 LDB: ============== END OF LOAD BALANCING =============== 319.155 LDB: =============== DONE WITH MIGRATION ================ 319.156 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 319.533 LDB: Largest compute 1118 load 0.041183 is 12.5% of average load 0.329702 LDB: Average compute 0.011196 is 3.4% of average load 0.329702 LDB: TIME 319.536 LOAD: AVG 0.329702 MAX 0.359289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3667.39 MB LDB: TIME 319.538 LOAD: AVG 0.329702 MAX 0.359289 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3667.39 MB LDB: TIME 319.541 LOAD: AVG 0.329702 MAX 0.347321 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3667.39 MB LDB: ============== END OF LOAD BALANCING =============== 319.544 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 319.547 PRESSURE: 38734000 185.729 91.8354 -60.1769 91.8354 -346.882 149.479 -60.1769 149.479 -298.088 GPRESSURE: 38734000 141.68 95.1448 -126.98 82.9906 -378.315 235.066 -98.6585 -74.6622 -218.671 PRESSAVG: 38734000 2.00176 -54.5632 -25.2408 -54.5632 -28.2762 -27.9025 -25.2408 -27.9025 3.29548 GPRESSAVG: 38734000 4.10084 -57.151 -24.7118 -55.7009 -31.0714 -28.1562 -26.4851 -25.559 5.1039 TIMING: 38734000 CPU: 319.509, 0.00936534/step Wall: 319.509, 0.00936534/step, 29.3083 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38734000 1865.8202 10572.3880 6899.8471 95.2973 -81772.1067 851.4851 0.0000 0.0000 24460.0908 -37027.1783 310.8420 -61487.2690 -36862.2417 311.0048 -153.0802 -151.7687 350563.8381 -7.6597 -7.2889 PRESSURE: 38734500 -118.248 99.4709 -391.118 99.4709 -386.714 -379.095 -391.118 -379.095 -916.726 GPRESSURE: 38734500 -124.3 108.187 -113.163 163.17 -360.948 -336.173 -246.721 -407.741 -890.216 PRESSAVG: 38734500 -26.9028 -41.542 -30.292 -41.542 14.9704 -11.3598 -30.292 -11.3598 4.61375 GPRESSAVG: 38734500 -25.8032 -41.0016 -29.1129 -43.4913 15.068 -10.3225 -29.7107 -10.8578 4.54211 TIMING: 38734500 CPU: 324.183, 0.00934778/step Wall: 324.183, 0.00934778/step, 29.2521 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38734500 1999.1944 10498.8095 6840.8217 84.5657 -81507.6030 624.7384 0.0000 0.0000 24294.5523 -37164.9210 308.7383 -61459.4733 -36990.7166 310.1692 -473.8960 -458.4882 350697.8958 -2.4395 -2.0644 WRITING COORDINATES TO DCD FILE AT STEP 38735000 WRITING COORDINATES TO RESTART FILE AT STEP 38735000 FINISHED WRITING RESTART COORDINATES The last position output (seq=38735000) takes 0.004 seconds, 3667.395 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38735000 226.034 -53.1706 -378.206 -53.1706 -3.97688 -120.741 -378.206 -120.741 -496.616 GPRESSURE: 38735000 170.492 -51.4067 -363.777 20.4489 74.421 -54.2507 -343.532 -218.929 -496.413 PRESSAVG: 38735000 -34.435 -28.4882 -78.8453 -28.4882 37.3882 -34.0629 -78.8453 -34.0629 -14.8981 GPRESSAVG: 38735000 -34.6217 -31.0585 -79.8919 -28.8021 38.818 -32.3811 -79.1458 -34.5652 -14.5483 TIMING: 38735000 CPU: 328.868, 0.00937038/step Wall: 328.868, 0.00937038/step, 29.3215 hours remaining, 3667.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38735000 1872.9487 10456.4740 6883.0694 86.8459 -81296.2575 597.4120 0.0000 0.0000 24418.0565 -36981.4510 310.3078 -61399.5075 -36799.8360 309.7108 -91.5194 -83.8336 350307.0984 -3.9817 -3.4507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38735000 LDB: ============= START OF LOAD BALANCING ============== 334.139 LDB: ============== END OF LOAD BALANCING =============== 334.139 LDB: =============== DONE WITH MIGRATION ================ 334.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 334.515 LDB: Largest compute 3380 load 0.040910 is 12.4% of average load 0.328803 LDB: Average compute 0.011183 is 3.4% of average load 0.328803 LDB: TIME 334.517 LOAD: AVG 0.328803 MAX 0.367948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3667.39 MB LDB: TIME 334.52 LOAD: AVG 0.328803 MAX 0.367948 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3667.39 MB LDB: TIME 334.524 LOAD: AVG 0.328803 MAX 0.346639 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3667.39 MB LDB: ============== END OF LOAD BALANCING =============== 334.526 LDB: =============== DONE WITH MIGRATION ================ 334.529 Info: useSync: 1 useProxySync: 0 PRESSURE: 38735500 -183.283 -87.8139 -156.601 -87.8139 -116.225 103.457 -156.601 103.457 -409.111 GPRESSURE: 38735500 -113.887 35.1853 -183.282 106.021 -94.9703 89.0965 -52.7441 103.06 -411.922 PRESSAVG: 38735500 -57.6296 -29.5109 -11.0044 -29.5109 30.4284 -12.5488 -11.0044 -12.5488 -12.6779 GPRESSAVG: 38735500 -57.335 -29.4247 -11.6534 -29.1725 30.6334 -11.2854 -8.13437 -11.3862 -12.8668 TIMING: 38735500 CPU: 333.559, 0.00938007/step Wall: 333.559, 0.00938007/step, 29.3505 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38735500 1900.5528 10510.2995 6893.1556 79.8906 -81772.8363 801.5058 0.0000 0.0000 24137.2463 -37450.1857 306.7393 -61587.4319 -37279.8171 308.9365 -236.2065 -206.9265 349695.0469 -13.2930 -13.1894 PRESSURE: 38736000 360.128 -155.317 247.593 -155.317 391.56 -10.5915 247.593 -10.5915 -264.909 GPRESSURE: 38736000 287.047 -40.7658 335.957 -166.738 432.692 -53.1762 168.487 -248.688 -276.865 PRESSAVG: 38736000 -65.3625 -33.2222 -29.9979 -33.2222 79.9034 -15.8489 -29.9979 -15.8489 -1.52449 GPRESSAVG: 38736000 -64.4469 -30.4767 -29.1758 -35.8217 78.3467 -15.783 -29.3474 -18.8516 -1.46039 TIMING: 38736000 CPU: 338.286, 0.0094556/step Wall: 338.286, 0.0094556/step, 29.5855 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38736000 1887.1908 10372.8767 6879.1615 101.6633 -81657.7241 784.4103 0.0000 0.0000 24300.4039 -37332.0177 308.8127 -61632.4216 -37154.0620 308.2874 162.2596 147.6246 350709.4317 4.3388 4.1465 PRESSURE: 38736500 625.348 183.457 32.9567 183.457 -111.842 -201.89 32.9567 -201.89 -0.641745 GPRESSURE: 38736500 581.848 183.507 189.118 308.756 4.23775 -203.273 241.281 -177.922 -42.6152 PRESSAVG: 38736500 41.7895 11.4602 -21.726 11.4602 7.82672 -45.8821 -21.726 -45.8821 -7.3667 GPRESSAVG: 38736500 40.9685 10.1226 -20.8795 11.7604 6.5348 -45.7381 -22.1149 -45.1278 -6.27577 TIMING: 38736500 CPU: 342.944, 0.00931565/step Wall: 342.944, 0.00931565/step, 29.1463 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38736500 1906.4689 10493.4525 6948.5530 92.5431 -81515.5055 853.2628 0.0000 0.0000 24348.9752 -36872.2499 309.4299 -61221.2251 -36687.8379 309.6281 170.9548 181.1570 349520.9827 14.0832 13.7425 LDB: ============= START OF LOAD BALANCING ============== 349.136 LDB: ============== END OF LOAD BALANCING =============== 349.136 LDB: =============== DONE WITH MIGRATION ================ 349.138 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 349.511 LDB: Largest compute 832 load 0.038376 is 11.7% of average load 0.328704 LDB: Average compute 0.011208 is 3.4% of average load 0.328704 LDB: TIME 349.513 LOAD: AVG 0.328704 MAX 0.362332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3667.39 MB LDB: TIME 349.516 LOAD: AVG 0.328704 MAX 0.362332 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3667.39 MB LDB: TIME 349.518 LOAD: AVG 0.328704 MAX 0.346503 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3667.39 MB LDB: ============== END OF LOAD BALANCING =============== 349.521 LDB: =============== DONE WITH MIGRATION ================ 349.524 Info: useSync: 1 useProxySync: 0 PRESSURE: 38737000 -382.047 -90.2036 141.215 -90.2036 -42.2539 177.375 141.215 177.375 -124.296 GPRESSURE: 38737000 -354.93 -58.2391 246.259 -233.329 -42.2219 103.179 165.328 -25.5746 -159.593 PRESSAVG: 38737000 -22.5651 9.467 1.36247 9.467 33.462 -38.172 1.36247 -38.172 -21.7744 GPRESSAVG: 38737000 -22.8768 9.21276 1.5809 8.68206 34.8199 -36.539 0.98835 -38.434 -21.8348 TIMING: 38737000 CPU: 347.625, 0.00936102/step Wall: 347.625, 0.00936102/step, 29.287 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38737000 1905.7097 10552.5826 6845.3035 94.6338 -81252.4183 444.2279 0.0000 0.0000 24584.9726 -36824.9883 312.4290 -61409.9609 -36654.3383 311.2871 -182.8657 -185.5819 350192.4754 -3.6258 -3.2972 PRESSURE: 38737500 114.436 96.6884 -87.409 96.6884 -640.106 -454.517 -87.409 -454.517 234.606 GPRESSURE: 38737500 -98.9103 -17.6214 -124.246 57.4717 -424.717 -378.001 -287.065 -304.292 263.825 PRESSAVG: 38737500 -73.2723 22.0958 -15.7503 22.0958 35.2129 -44.4604 -15.7503 -44.4604 -2.46055 GPRESSAVG: 38737500 -73.6161 23.5083 -15.7339 24.5429 36.5203 -43.6248 -15.9801 -44.0943 -2.7256 TIMING: 38737500 CPU: 352.329, 0.00940844/step Wall: 352.329, 0.00940844/step, 29.434 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38737500 1938.5783 10510.3738 6917.3479 91.4405 -81538.1284 654.6572 0.0000 0.0000 24491.5157 -36934.2151 311.2414 -61425.7308 -36760.7244 310.2848 -97.0214 -86.6008 350447.0216 -13.5067 -13.2738 PRESSURE: 38738000 -99.7953 -10.6246 396.468 -10.6246 -243.432 369.385 396.468 369.385 -472.854 GPRESSURE: 38738000 -233.293 -125.517 546.001 65.6207 -127.397 393.009 343.082 293.096 -431.169 PRESSAVG: 38738000 -61.763 -9.4641 15.7282 -9.4641 41.9077 25.1903 15.7282 25.1903 19.6648 GPRESSAVG: 38738000 -59.8349 -8.62332 15.1545 -9.31816 38.8018 22.7199 14.9373 24.342 20.1702 TIMING: 38738000 CPU: 357.009, 0.00935949/step Wall: 357.009, 0.00935949/step, 29.2796 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38738000 1911.4007 10525.6000 6953.9876 100.4053 -81144.2570 501.8566 0.0000 0.0000 24412.7770 -36738.2298 310.2407 -61151.0067 -36562.6018 310.9304 -272.0270 -263.9529 350807.6962 -0.0635 -0.2876 PRESSURE: 38738500 -495.629 223.571 -111.465 223.571 33.4956 -153.974 -111.465 -153.974 -90.4509 GPRESSURE: 38738500 -356.953 170.534 -285.072 221.123 -2.93295 -135.935 -2.26582 0.646487 -110.145 PRESSAVG: 38738500 -80.7216 41.992 -3.07902 41.992 82.7564 -3.28257 -3.07902 -3.28257 -4.24859 GPRESSAVG: 38738500 -79.1876 40.8871 -3.66018 44.0972 83.3379 -1.95689 -3.84629 -4.62336 -3.9506 TIMING: 38738500 CPU: 361.693, 0.00936939/step Wall: 361.693, 0.00936939/step, 29.3093 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38738500 1890.2579 10466.6557 6952.5634 81.3107 -81454.3329 671.1897 0.0000 0.0000 24544.2230 -36848.1324 311.9112 -61392.3554 -36670.4390 311.1427 -184.1946 -156.6771 351210.3172 -0.7379 0.0666 LDB: ============= START OF LOAD BALANCING ============== 364.158 LDB: ============== END OF LOAD BALANCING =============== 364.158 LDB: =============== DONE WITH MIGRATION ================ 364.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 364.537 LDB: Largest compute 3084 load 0.040786 is 12.4% of average load 0.328840 LDB: Average compute 0.011196 is 3.4% of average load 0.328840 LDB: TIME 364.54 LOAD: AVG 0.32884 MAX 0.359811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3667.39 MB LDB: TIME 364.542 LOAD: AVG 0.32884 MAX 0.359811 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3667.39 MB LDB: TIME 364.546 LOAD: AVG 0.32884 MAX 0.346351 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3667.39 MB LDB: ============== END OF LOAD BALANCING =============== 364.549 LDB: =============== DONE WITH MIGRATION ================ 364.552 Info: useSync: 1 useProxySync: 0 PRESSURE: 38739000 -223.444 38.2202 -37.8581 38.2202 21.1006 -199.538 -37.8581 -199.538 -16.7359 GPRESSURE: 38739000 -156.689 -56.1256 -118.247 28.1396 168.176 -211.814 21.9712 -228.219 -153.182 PRESSAVG: 38739000 -35.8244 -8.89887 -33.6559 -8.89887 -30.0449 -21.3766 -33.6559 -21.3766 18.5732 GPRESSAVG: 38739000 -36.0513 -7.87447 -35.161 -8.84115 -30.5538 -21.1386 -33.2261 -21.9727 20.1652 TIMING: 38739000 CPU: 366.359, 0.00933056/step Wall: 366.359, 0.00933055/step, 29.1865 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38739000 1884.5900 10475.7865 6907.8642 94.4504 -81427.1101 618.9669 0.0000 0.0000 24573.7505 -36871.7017 312.2864 -61445.4521 -36694.0377 311.5507 -73.0264 -47.2317 352142.9032 -15.7654 -15.4800 PRESSURE: 38739500 182.852 -78.4662 -144.158 -78.4662 -299.986 -201.174 -144.158 -201.174 -18.7558 GPRESSURE: 38739500 107.542 106.822 -261.247 -4.98644 -205.81 -131.609 -34.8857 -107.042 26.418 PRESSAVG: 38739500 -18.7719 36.7686 -34.0363 36.7686 19.7211 -3.19069 -34.0363 -3.19069 -23.4619 GPRESSAVG: 38739500 -18.2281 37.9422 -33.6771 36.7818 22.1472 -2.65338 -31.7488 -3.77732 -24.1862 TIMING: 38739500 CPU: 371.04, 0.00936282/step Wall: 371.04, 0.00936282/step, 29.2861 hours remaining, 3667.394531 MB of memory in use. ENERGY: 38739500 1875.0097 10258.8687 6960.9501 88.0788 -81114.7025 527.6112 0.0000 0.0000 24473.6096 -36930.5744 311.0138 -61404.1840 -36755.2156 310.1595 -45.2965 -23.9500 351176.4639 -7.5042 -6.7557 WRITING COORDINATES TO DCD FILE AT STEP 38740000 WRITING COORDINATES TO RESTART FILE AT STEP 38740000 FINISHED WRITING RESTART COORDINATES The last position output (seq=38740000) takes 0.004 seconds, 3673.395 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38740000 -10.0183 -117.905 158.011 -117.905 218.703 -142.117 158.011 -142.117 -62.913 GPRESSURE: 38740000 24.9627 -34.5447 101.546 54.5328 240.542 -86.8147 -29.9813 -35.7413 -72.4852 PRESSAVG: 38740000 -30.165 0.485361 -12.9235 0.485361 14.7511 29.3753 -12.9235 29.3753 15.2788 GPRESSAVG: 38740000 -29.8762 -0.43335 -13.1805 0.377664 15.0901 29.452 -13.4776 29.3507 14.2376 TIMING: 38740000 CPU: 375.749, 0.00941835/step Wall: 375.749, 0.00941834/step, 29.4585 hours remaining, 3673.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38740000 1878.5185 10336.5569 6864.9776 83.3705 -81182.7153 551.6624 0.0000 0.0000 24666.5208 -36801.1085 313.4654 -61467.6293 -36611.7733 310.3953 48.5904 64.3398 351827.7314 -0.0450 -0.1828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38740000 LDB: ============= START OF LOAD BALANCING ============== 379.146 LDB: ============== END OF LOAD BALANCING =============== 379.146 LDB: =============== DONE WITH MIGRATION ================ 379.147 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 379.517 LDB: Largest compute 832 load 0.040491 is 12.4% of average load 0.327661 LDB: Average compute 0.011134 is 3.4% of average load 0.327661 LDB: TIME 379.521 LOAD: AVG 0.327661 MAX 0.356948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3673.39 MB LDB: TIME 379.522 LOAD: AVG 0.327661 MAX 0.356948 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3673.39 MB LDB: TIME 379.525 LOAD: AVG 0.327661 MAX 0.345429 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3673.39 MB LDB: ============== END OF LOAD BALANCING =============== 379.528 LDB: =============== DONE WITH MIGRATION ================ 379.529 Info: useSync: 1 useProxySync: 0 PRESSURE: 38740500 -824.678 -107.25 145.595 -107.25 -527.534 -31.5921 145.595 -31.5921 -736.067 GPRESSURE: 38740500 -631.772 -169.008 82.3313 -84.3842 -634.941 49.0193 62.5207 -100.074 -853.481 PRESSAVG: 38740500 -12.1579 -36.1085 19.0442 -36.1085 -49.8203 -3.57643 19.0442 -3.57643 -6.37313 GPRESSAVG: 38740500 -11.8608 -34.8476 20.8582 -36.4986 -49.2361 -5.04347 20.5498 -3.63533 -4.85278 TIMING: 38740500 CPU: 380.42, 0.00934092/step Wall: 380.42, 0.00934092/step, 29.215 hours remaining, 3673.394531 MB of memory in use. ENERGY: 38740500 1952.5938 10428.5813 6909.6984 95.3571 -81197.2184 453.7396 0.0000 0.0000 24500.0331 -36857.2151 311.3496 -61357.2482 -36678.9902 310.8691 -696.0932 -706.7313 352812.6304 -22.7838 -21.9832 PRESSURE: 38741000 354.482 -381.952 -233.217 -381.952 -252.29 -202.879 -233.217 -202.879 -130.412 GPRESSURE: 38741000 353.786 -364.441 -159.122 -200.711 -274.975 -244.282 -283.102 -260.819 -37.7034 PRESSAVG: 38741000 -32.3535 0.695554 -11.1357 0.695554 0.907922 -1.98028 -11.1357 -1.98028 -22.6996 GPRESSAVG: 38741000 -32.7966 1.02402 -10.4902 -0.183756 0.725785 -1.93643 -11.7602 -2.8969 -22.621 TIMING: 38741000 CPU: 385.078, 0.00931756/step Wall: 385.078, 0.00931756/step, 29.1407 hours remaining, 3673.394531 MB of memory in use. ENERGY: 38741000 1882.5496 10502.4422 6930.7697 84.3233 -81293.2452 551.8723 0.0000 0.0000 24458.4666 -36882.8214 310.8214 -61341.2880 -36715.8226 310.4107 -9.4068 13.7025 350648.9305 -18.0484 -18.2306 PRESSURE: 38741500 -174.271 29.7681 -137.25 29.7681 -407.199 9.73647 -137.25 9.73647 421.464 GPRESSURE: 38741500 -82.1869 -144.365 -6.682 81.2266 -228.347 103.131 -288.05 102.532 223.564 PRESSAVG: 38741500 -24.0652 -10.8055 7.40849 -10.8055 17.0676 -7.48828 7.40849 -7.48828 -4.12936 GPRESSAVG: 38741500 -25.8762 -10.6038 8.31176 -11.5378 16.3709 -7.87174 6.95821 -7.95997 -3.36563 TIMING: 38741500 CPU: 389.74, 0.00932268/step Wall: 389.74, 0.00932268/step, 29.1554 hours remaining, 3673.394531 MB of memory in use. ENERGY: 38741500 1916.9839 10476.8453 6886.3115 78.6565 -81932.6291 1025.0869 0.0000 0.0000 24547.1132 -37001.6317 311.9479 -61548.7450 -36823.8644 310.9995 -53.3351 -28.9900 351804.3391 -3.7090 -4.2903 LDB: ============= START OF LOAD BALANCING ============== 394.06 LDB: ============== END OF LOAD BALANCING =============== 394.06 LDB: =============== DONE WITH MIGRATION ================ 394.061 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 394.431 LDB: Largest compute 3083 load 0.040405 is 12.4% of average load 0.327029 LDB: Average compute 0.011146 is 3.4% of average load 0.327029 LDB: TIME 394.434 LOAD: AVG 0.327029 MAX 0.357255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3673.39 MB LDB: TIME 394.436 LOAD: AVG 0.327029 MAX 0.357255 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3673.39 MB LDB: TIME 394.439 LOAD: AVG 0.327029 MAX 0.344786 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3673.39 MB LDB: ============== END OF LOAD BALANCING =============== 394.441 LDB: =============== DONE WITH MIGRATION ================ 394.444 Info: useSync: 1 useProxySync: 0 PRESSURE: 38742000 -182.973 -89.6758 1.25908 -89.6758 139.608 162.345 1.25908 162.345 -326.73 GPRESSURE: 38742000 -217.886 -7.75287 76.2618 -148.479 183.561 260.239 135.466 28.0467 -271.381 PRESSAVG: 38742000 -15.9085 -52.0107 19.4864 -52.0107 -28.3145 7.6856 19.4864 7.6856 -8.68728 GPRESSAVG: 38742000 -14.8067 -51.2593 19.8526 -51.5171 -25.9274 8.74617 20.6004 8.54918 -7.83317 TIMING: 38742000 CPU: 394.4, 0.0093206/step Wall: 394.4, 0.0093206/step, 29.1476 hours remaining, 3673.394531 MB of memory in use. ENERGY: 38742000 1873.8733 10538.9288 6889.0549 95.8368 -81421.8101 568.4077 0.0000 0.0000 24303.5583 -37152.1503 308.8528 -61455.7087 -36977.3147 309.3004 -123.3650 -101.9021 351492.4213 -17.6368 -16.1891 PRESSURE: 38742500 367.305 -122.176 -27.4239 -122.176 902.796 268.674 -27.4239 268.674 517.195 GPRESSURE: 38742500 479.501 -137.208 27.5311 -2.67062 714.602 289.496 59.2306 124.096 623.308 PRESSAVG: 38742500 11.7691 -62.3875 55.164 -62.3875 -28.1266 -22.6467 55.164 -22.6467 -31.9752 GPRESSAVG: 38742500 11.4568 -62.7649 55.0811 -62.0258 -29.2791 -20.761 52.4637 -21.6141 -32.0893 TIMING: 38742500 CPU: 399.093, 0.00938575/step Wall: 399.093, 0.00938575/step, 29.35 hours remaining, 3673.394531 MB of memory in use. ENERGY: 38742500 1911.6080 10481.2722 6959.6442 79.2704 -81630.2745 657.0661 0.0000 0.0000 24364.4876 -37176.9260 309.6271 -61541.4135 -37002.7484 310.0614 595.7652 605.8038 348235.2390 -16.1109 -16.6372 PRESSURE: 38743000 -91.8146 193.384 35.7796 193.384 -10.997 -210.168 35.7796 -210.168 123.475 GPRESSURE: 38743000 -152.192 347.41 144.164 110.269 45.1697 -178.155 53.6548 -186.199 221.686 PRESSAVG: 38743000 39.7379 -28.1129 -10.4739 -28.1129 -3.46198 -34.7989 -10.4739 -34.7989 -28.3539 GPRESSAVG: 38743000 39.5825 -28.6048 -10.1325 -26.1998 -2.01854 -36.1814 -11.741 -33.2783 -28.6766 TIMING: 38743000 CPU: 403.791, 0.00939694/step Wall: 403.791, 0.00939694/step, 29.3837 hours remaining, 3673.394531 MB of memory in use. ENERGY: 38743000 1929.4629 10438.5060 6870.3940 81.2028 -81542.3439 791.5510 0.0000 0.0000 24332.3661 -37098.8610 309.2189 -61431.2271 -36917.7749 309.6975 6.8879 38.2211 351740.9277 2.6407 2.9625 LDB: ============= START OF LOAD BALANCING ============== 409.057 LDB: ============== END OF LOAD BALANCING =============== 409.057 LDB: =============== DONE WITH MIGRATION ================ 409.058 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 409.438 LDB: Largest compute 1972 load 0.042975 is 13.1% of average load 0.329017 LDB: Average compute 0.011176 is 3.4% of average load 0.329017 LDB: TIME 409.441 LOAD: AVG 0.329017 MAX 0.365714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3673.39 MB LDB: TIME 409.444 LOAD: AVG 0.329017 MAX 0.365714 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3673.39 MB LDB: TIME 409.447 LOAD: AVG 0.329017 MAX 0.346877 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3673.39 MB LDB: ============== END OF LOAD BALANCING =============== 409.449 LDB: =============== DONE WITH MIGRATION ================ 409.452 Info: useSync: 1 useProxySync: 0 PRESSURE: 38743500 398.102 -300.249 218.724 -300.249 -343.692 -277.494 218.724 -277.494 -102.906 GPRESSURE: 38743500 385.335 -347.217 221.228 -199.612 -291.219 -124.782 252.335 -161.049 -109.541 PRESSAVG: 38743500 -17.4582 13.245 34.8959 13.245 -14.9309 6.50287 34.8959 6.50287 1.18122 GPRESSAVG: 38743500 -16.8352 14.6169 36.083 12.1816 -16.2329 6.73347 36.2487 4.66516 1.90282 TIMING: 38743500 CPU: 408.483, 0.00938267/step Wall: 408.483, 0.00938267/step, 29.3378 hours remaining, 3673.394531 MB of memory in use. ENERGY: 38743500 1896.8545 10502.9909 6924.5620 96.3319 -81731.1223 822.6992 0.0000 0.0000 24438.8117 -37048.8722 310.5716 -61487.6838 -36879.7441 309.6555 -16.1655 -5.1419 348973.5268 -10.4026 -10.3884 PRESSURE: 38744000 261.409 -172.058 -8.6463 -172.058 -78.5294 94.343 -8.6463 94.343 267.545 GPRESSURE: 38744000 375.108 -99.1361 53.5508 -317.451 -19.9056 -22.0054 10.6015 -7.93103 158.47 PRESSAVG: 38744000 57.0065 -44.3779 6.65092 -44.3779 -18.6054 -21.3212 6.65092 -21.3212 11.5843 GPRESSAVG: 38744000 56.0028 -44.1921 7.32976 -43.7124 -17.3992 -20.7768 5.24146 -21.6369 12.1007 TIMING: 38744000 CPU: 413.171, 0.00937613/step Wall: 413.171, 0.00937613/step, 29.316 hours remaining, 3673.394531 MB of memory in use. ENERGY: 38744000 1936.5991 10403.3688 6882.6254 97.3906 -81506.8339 685.2626 0.0000 0.0000 24359.2135 -37142.3739 309.5601 -61501.5875 -36969.9916 309.9504 150.1414 171.2243 349668.8916 16.6618 16.9014 PRESSURE: 38744500 5.65947 -274.711 17.2409 -274.711 456.312 128.926 17.2409 128.926 771.519 GPRESSURE: 38744500 46.0862 -100.108 -68.6316 -278.24 461.515 170.533 2.58372 83.2292 799.319 PRESSAVG: 38744500 73.91 -31.8554 -1.57618 -31.8554 -69.3807 -19.6857 -1.57618 -19.6857 -4.72512 GPRESSAVG: 38744500 73.9993 -31.1662 -1.98964 -32.1658 -70.59 -20.9726 -0.957616 -18.7157 -5.08016 TIMING: 38744500 CPU: 417.829, 0.00931665/step Wall: 417.829, 0.00931665/step, 29.1288 hours remaining, 3673.394531 MB of memory in use. ENERGY: 38744500 1841.3151 10498.8828 6944.0613 91.9081 -81473.9131 853.6450 0.0000 0.0000 24342.7787 -36901.3222 309.3512 -61244.1008 -36728.3905 309.8422 411.1633 435.6400 351333.7655 -0.0653 -0.5569 LDB: ============= START OF LOAD BALANCING ============== 424.04 LDB: ============== END OF LOAD BALANCING =============== 424.04 LDB: =============== DONE WITH MIGRATION ================ 424.041 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 424.415 LDB: Largest compute 454 load 0.040787 is 12.4% of average load 0.329545 LDB: Average compute 0.011201 is 3.4% of average load 0.329545 LDB: TIME 424.417 LOAD: AVG 0.329545 MAX 0.357046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3673.39 MB LDB: TIME 424.42 LOAD: AVG 0.329545 MAX 0.357046 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3673.39 MB LDB: TIME 424.421 LOAD: AVG 0.329545 MAX 0.34745 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3673.39 MB LDB: ============== END OF LOAD BALANCING =============== 424.424 LDB: =============== DONE WITH MIGRATION ================ 424.427 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38745000 WRITING COORDINATES TO RESTART FILE AT STEP 38745000 FINISHED WRITING RESTART COORDINATES The last position output (seq=38745000) takes 0.034 seconds, 3679.395 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38745000 -10.4178 -94.8835 -235.803 -94.8835 584.696 291.824 -235.803 291.824 -138.502 GPRESSURE: 38745000 61.1711 -75.3557 -47.5555 -221.818 548.647 202.582 -121.796 277.374 -148.059 PRESSAVG: 38745000 -7.78344 -51.4389 40.9028 -51.4389 2.14509 -19.6159 40.9028 -19.6159 10.8031 GPRESSAVG: 38745000 -8.59928 -49.5457 41.0664 -50.9825 1.09244 -19.8747 41.7553 -21.3138 10.5954 TIMING: 38745000 CPU: 422.568, 0.00947819/step Wall: 422.568, 0.00947819/step, 29.6325 hours remaining, 3679.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38745000 1936.9179 10409.4526 6881.5571 86.3111 -81457.2203 662.2551 0.0000 0.0000 24322.8903 -37157.8361 309.0985 -61480.7264 -36985.0129 310.3837 145.2590 153.9195 350203.1375 1.7216 1.0295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38745000 PRESSURE: 38745500 -32.0574 -327.626 158.537 -327.626 184.925 -14.8009 158.537 -14.8009 440.691 GPRESSURE: 38745500 -38.024 -333.451 132.375 -182.442 129.068 -110.135 -197.717 -9.37363 545.34 PRESSAVG: 38745500 49.8055 -7.75882 -56.1885 -7.75882 -41.1109 -23.4848 -56.1885 -23.4848 5.55636 GPRESSAVG: 38745500 50.1215 -7.58469 -58.2789 -6.46711 -40.7673 -23.7905 -56.0366 -21.3573 6.02076 TIMING: 38745500 CPU: 427.278, 0.00941979/step Wall: 427.278, 0.00941979/step, 29.4486 hours remaining, 3679.394531 MB of memory in use. ENERGY: 38745500 1881.0937 10492.3110 6940.7535 80.0100 -81497.3653 799.9552 0.0000 0.0000 24361.4603 -36941.7816 309.5886 -61303.2419 -36758.9771 309.9677 197.8529 212.1280 349941.7993 4.7503 5.1250 PRESSURE: 38746000 230.924 -172.854 -295.175 -172.854 504.663 373.443 -295.175 373.443 721.44 GPRESSURE: 38746000 241.783 -260.301 -261.712 -50.1611 494.518 484.485 -284.947 251.791 742.359 PRESSAVG: 38746000 -6.60651 -3.15933 -26.5931 -3.15933 62.0942 -31.1331 -26.5931 -31.1331 6.21441 GPRESSAVG: 38746000 -7.24056 -2.85886 -26.4468 -2.05691 59.7527 -32.1635 -26.1183 -30.9368 8.73226 TIMING: 38746000 CPU: 431.97, 0.00938439/step Wall: 431.97, 0.00938439/step, 29.3366 hours remaining, 3679.394531 MB of memory in use. ENERGY: 38746000 1911.1955 10394.4246 6987.4734 84.3011 -81781.5262 950.5832 0.0000 0.0000 24416.2102 -37037.3383 310.2844 -61453.5485 -36864.9306 310.5750 485.6756 492.8869 349779.9145 20.5674 20.4148 PRESSURE: 38746500 -212.126 -124.701 169.993 -124.701 -373.857 -40.0923 169.993 -40.0923 291.454 GPRESSURE: 38746500 -200.095 -41.5818 138.64 -154.602 -207.052 -37.0489 63.2305 -68.7569 174.045 PRESSAVG: 38746500 -25.7838 -5.94909 26.4029 -5.94909 27.9718 -29.1849 26.4029 -29.1849 -29.0083 GPRESSAVG: 38746500 -25.0403 -5.84904 25.7349 -5.57155 27.2675 -27.9962 26.3253 -31.1309 -28.5047 TIMING: 38746500 CPU: 436.661, 0.00938045/step Wall: 436.661, 0.00938045/step, 29.323 hours remaining, 3679.394531 MB of memory in use. ENERGY: 38746500 1849.8094 10412.8108 6942.4228 88.9523 -81662.0127 750.8843 0.0000 0.0000 24257.3893 -37359.7438 308.2661 -61617.1332 -37181.4548 309.4248 -98.1766 -77.7003 350049.6908 -8.9401 -8.7592 LDB: ============= START OF LOAD BALANCING ============== 439.125 LDB: ============== END OF LOAD BALANCING =============== 439.125 LDB: =============== DONE WITH MIGRATION ================ 439.126 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 439.509 LDB: Largest compute 454 load 0.040986 is 12.4% of average load 0.330923 LDB: Average compute 0.011234 is 3.4% of average load 0.330923 LDB: TIME 439.513 LOAD: AVG 0.330923 MAX 0.359858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3679.39 MB LDB: TIME 439.515 LOAD: AVG 0.330923 MAX 0.359858 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3679.39 MB LDB: TIME 439.521 LOAD: AVG 0.330923 MAX 0.348811 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3679.39 MB LDB: ============== END OF LOAD BALANCING =============== 439.524 LDB: =============== DONE WITH MIGRATION ================ 439.526 Info: useSync: 1 useProxySync: 0 PRESSURE: 38747000 395.378 87.9557 146.017 87.9557 604.712 226.387 146.017 226.387 406.16 GPRESSURE: 38747000 585.361 123.953 122.798 98.8736 565.333 264.947 229.608 243.399 271.512 PRESSAVG: 38747000 38.355 41.6946 -7.8989 41.6946 -20.8343 25.8281 -7.8989 25.8281 -12.7709 GPRESSAVG: 38747000 39.6496 42.8946 -6.33634 40.0572 -22.2059 25.8009 -9.32644 24.3712 -11.048 TIMING: 38747000 CPU: 441.394, 0.00946628/step Wall: 441.394, 0.00946628/step, 29.59 hours remaining, 3679.394531 MB of memory in use. ENERGY: 38747000 1935.9385 10583.1068 6867.5344 90.1234 -81871.2638 708.5787 0.0000 0.0000 24369.5324 -37316.4495 309.6912 -61685.9819 -37137.8728 309.2299 468.7499 474.0687 349912.9898 1.5833 2.1319 PRESSURE: 38747500 532.999 -159.562 -39.1825 -159.562 -132.365 -78.7709 -39.1825 -78.7709 -326.752 GPRESSURE: 38747500 514.994 -89.1302 -35.2225 -147.529 -69.1376 -160.626 -16.7228 100.944 -302.174 PRESSAVG: 38747500 -7.61639 -10.2379 -42.733 -10.2379 2.97517 -52.2941 -42.733 -52.2941 -1.53076 GPRESSAVG: 38747500 -8.09924 -9.48031 -41.9538 -10.625 1.77039 -51.3409 -41.8072 -50.4625 -2.2627 TIMING: 38747500 CPU: 446.136, 0.00948428/step Wall: 446.136, 0.00948428/step, 29.645 hours remaining, 3679.394531 MB of memory in use. ENERGY: 38747500 1901.6107 10404.6661 6930.6650 85.4607 -81352.2150 404.3961 0.0000 0.0000 24283.3129 -37342.1034 308.5955 -61625.4163 -37170.1551 308.7155 24.6273 47.8940 349570.9518 -2.0573 -2.8639 PRESSURE: 38748000 -927.387 -250.727 -162.92 -250.727 -55.5448 -14.5809 -162.92 -14.5809 -493.276 GPRESSURE: 38748000 -888.384 -243.304 -75.6727 -159.717 -84.8354 -72.8227 -179.71 -193.775 -431.216 PRESSAVG: 38748000 -16.265 -1.95823 19.7184 -1.95823 105.379 -26.2664 19.7184 -26.2664 -18.02 GPRESSAVG: 38748000 -18.1781 -3.84587 18.4728 -5.29073 104.087 -25.1221 18.032 -26.7811 -17.3678 TIMING: 38748000 CPU: 450.888, 0.00950364/step Wall: 450.888, 0.00950364/step, 29.7042 hours remaining, 3679.394531 MB of memory in use. ENERGY: 38748000 1909.3672 10398.2015 6888.5928 89.3525 -81798.4603 671.6141 0.0000 0.0000 24422.4994 -37418.8329 310.3643 -61841.3324 -37253.6630 309.1901 -492.0692 -468.1452 349105.5982 23.6980 22.8470 LDB: ============= START OF LOAD BALANCING ============== 454.294 LDB: ============== END OF LOAD BALANCING =============== 454.294 LDB: =============== DONE WITH MIGRATION ================ 454.296 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 454.673 LDB: Largest compute 3083 load 0.042120 is 12.8% of average load 0.329894 LDB: Average compute 0.011213 is 3.4% of average load 0.329894 LDB: TIME 454.676 LOAD: AVG 0.329894 MAX 0.356271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3679.39 MB LDB: TIME 454.678 LOAD: AVG 0.329894 MAX 0.356271 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3679.39 MB LDB: TIME 454.681 LOAD: AVG 0.329894 MAX 0.347778 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3679.39 MB LDB: ============== END OF LOAD BALANCING =============== 454.684 LDB: =============== DONE WITH MIGRATION ================ 454.686 Info: useSync: 1 useProxySync: 0 PRESSURE: 38748500 -463.277 91.3584 -103.623 91.3584 -133.873 -232.429 -103.623 -232.429 -637.953 GPRESSURE: 38748500 -331.022 -26.1004 -128.095 -67.9177 -78.5818 -132.048 -41.7759 -143.15 -768.216 PRESSAVG: 38748500 -21.4273 24.4719 36.1768 24.4719 74.7873 -31.2345 36.1768 -31.2345 -17.6355 GPRESSAVG: 38748500 -19.8015 22.9512 35.9054 26.4517 75.7127 -29.253 37.3021 -31.6543 -15.6821 TIMING: 38748500 CPU: 455.607, 0.00943799/step Wall: 455.607, 0.00943799/step, 29.4976 hours remaining, 3679.394531 MB of memory in use. ENERGY: 38748500 1919.7964 10354.2902 6885.3560 93.2345 -81603.8111 722.7165 0.0000 0.0000 24532.2403 -37096.1771 311.7589 -61628.4175 -36909.8312 309.9421 -411.7010 -392.6065 350465.2728 11.9082 13.4097 PRESSURE: 38749000 250.734 -87.8673 102.916 -87.8673 -447.633 -108.44 102.916 -108.44 -262.787 GPRESSURE: 38749000 389.487 -101.412 142.596 -63.498 -453.047 -82.6985 290.59 -163.169 -293.966 PRESSAVG: 38749000 -3.8947 -19.4801 40.4408 -19.4801 1.87057 -13.3044 40.4408 -13.3044 -12.1574 GPRESSAVG: 38749000 -4.00588 -19.8543 43.0345 -20.6858 1.66353 -11.6814 40.8657 -11.6802 -11.8734 TIMING: 38749000 CPU: 460.3, 0.00938739/step Wall: 460.3, 0.00938739/step, 29.3382 hours remaining, 3679.394531 MB of memory in use. ENERGY: 38749000 1917.1114 10457.0266 6854.7750 89.8525 -81511.6192 571.5691 0.0000 0.0000 24238.2193 -37383.0653 308.0224 -61621.2846 -37204.7219 308.7942 -153.2285 -119.1754 350633.6500 -4.7272 -4.7386 PRESSURE: 38749500 435.461 100.299 -15.8052 100.299 -345.999 149.194 -15.8052 149.194 309.486 GPRESSURE: 38749500 563.243 50.6235 -7.43486 13.0675 -285.699 235.199 148.573 233.064 201.785 PRESSAVG: 38749500 -38.6359 26.1575 59.1955 26.1575 -41.116 -27.0058 59.1955 -27.0058 -20.5206 GPRESSAVG: 38749500 -39.1796 28.2132 61.1023 25.9799 -40.7955 -29.174 59.8396 -25.3742 -19.6183 TIMING: 38749500 CPU: 464.997, 0.00939432/step Wall: 464.997, 0.00939432/step, 29.3585 hours remaining, 3679.394531 MB of memory in use. ENERGY: 38749500 1863.3130 10423.0477 6945.5343 99.9452 -81568.2491 811.8116 0.0000 0.0000 24391.3839 -37033.2135 309.9689 -61424.5974 -36856.9799 308.9372 132.9827 159.7763 350523.3101 -33.4242 -33.1978 LDB: ============= START OF LOAD BALANCING ============== 469.357 LDB: ============== END OF LOAD BALANCING =============== 469.358 LDB: =============== DONE WITH MIGRATION ================ 469.359 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 469.736 LDB: Largest compute 1118 load 0.039175 is 11.9% of average load 0.329114 LDB: Average compute 0.011209 is 3.4% of average load 0.329114 LDB: TIME 469.738 LOAD: AVG 0.329114 MAX 0.364905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3679.39 MB LDB: TIME 469.741 LOAD: AVG 0.329114 MAX 0.364905 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3679.39 MB LDB: TIME 469.745 LOAD: AVG 0.329114 MAX 0.346914 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3679.39 MB LDB: ============== END OF LOAD BALANCING =============== 469.748 LDB: =============== DONE WITH MIGRATION ================ 469.75 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38750000 WRITING COORDINATES TO RESTART FILE AT STEP 38750000 FINISHED WRITING RESTART COORDINATES The last position output (seq=38750000) takes 0.016 seconds, 3685.395 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38750000 -82.1936 200.114 108.015 200.114 -149.764 77.9953 108.015 77.9953 -75.8787 GPRESSURE: 38750000 20.6314 254.788 -102.784 289.28 -116.319 -33.0412 12.5717 37.896 -122.574 PRESSAVG: 38750000 -46.5552 -14.7314 40.8089 -14.7314 19.3216 -61.7103 40.8089 -61.7103 -10.5069 GPRESSAVG: 38750000 -45.8902 -15.9731 39.5129 -12.6574 20.2491 -61.0911 42.1118 -61.0393 -9.67967 TIMING: 38750000 CPU: 469.726, 0.00945633/step Wall: 469.726, 0.00945633/step, 29.551 hours remaining, 3685.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38750000 1923.2675 10471.2269 6932.5094 100.8459 -81478.6798 510.0201 0.0000 0.0000 24564.9623 -36975.8477 312.1747 -61540.8100 -36799.8951 310.1544 -102.6120 -72.7538 349693.7981 -12.5802 -11.7736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38750000 PRESSURE: 38750500 410.229 171.985 145.04 171.985 435.15 -170.976 145.04 -170.976 216.061 GPRESSURE: 38750500 346.278 325.768 287.864 170.752 477.302 -248.358 74.8718 -285.31 285.893 PRESSAVG: 38750500 -20.5457 -4.74689 28.7975 -4.74689 29.4055 -3.90629 28.7975 -3.90629 31.5609 GPRESSAVG: 38750500 -20.6778 -6.2236 28.3198 -4.531 28.366 -3.17592 28.9656 -5.52505 30.4291 TIMING: 38750500 CPU: 474.439, 0.0094262/step Wall: 474.439, 0.0094262/step, 29.4556 hours remaining, 3685.394531 MB of memory in use. ENERGY: 38750500 1921.2871 10422.3554 6894.4722 88.7022 -81519.7612 732.7418 0.0000 0.0000 24565.1667 -36895.0358 312.1773 -61460.2025 -36712.5939 311.2793 353.8132 369.8242 349132.6092 13.4736 12.7057 PRESSURE: 38751000 -699.852 -191.946 193.845 -191.946 -411.419 67.3494 193.845 67.3494 -684.213 GPRESSURE: 38751000 -584.606 -63.8368 203.081 -210.324 -471.504 90.247 74.4383 -16.4725 -690.264 PRESSAVG: 38751000 -35.3409 26.1685 64.0818 26.1685 -3.47971 -31.8796 64.0818 -31.8796 -22.8525 GPRESSAVG: 38751000 -34.2377 27.3243 65.399 25.9774 -2.01213 -33.345 63.5288 -32.1067 -22.4916 TIMING: 38751000 CPU: 479.143, 0.00940913/step Wall: 479.143, 0.00940913/step, 29.4009 hours remaining, 3685.394531 MB of memory in use. ENERGY: 38751000 1927.4375 10407.2519 6942.4655 96.3205 -81379.9912 503.3752 0.0000 0.0000 24532.8236 -36970.3170 311.7663 -61503.1406 -36789.3130 311.7026 -598.4946 -582.1247 350706.2727 -20.5577 -19.5805 LDB: ============= START OF LOAD BALANCING ============== 484.423 LDB: ============== END OF LOAD BALANCING =============== 484.423 LDB: =============== DONE WITH MIGRATION ================ 484.424 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 484.8 LDB: Largest compute 854 load 0.043769 is 13.3% of average load 0.329206 LDB: Average compute 0.011195 is 3.4% of average load 0.329206 LDB: TIME 484.802 LOAD: AVG 0.329206 MAX 0.364724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3685.39 MB LDB: TIME 484.805 LOAD: AVG 0.329206 MAX 0.364724 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3685.39 MB LDB: TIME 484.81 LOAD: AVG 0.329206 MAX 0.347019 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3685.39 MB LDB: ============== END OF LOAD BALANCING =============== 484.813 LDB: =============== DONE WITH MIGRATION ================ 484.816 Info: useSync: 1 useProxySync: 0 PRESSURE: 38751500 -275.357 465.233 232.759 465.233 -39.0255 84.8069 232.759 84.8069 225.542 GPRESSURE: 38751500 -308.636 462.971 367.004 359.431 19.2322 38.9163 122.499 14.4239 254.329 PRESSAVG: 38751500 29.981 -5.09071 -13.6535 -5.09071 15.6074 7.73065 -13.6535 7.73065 -5.07776 GPRESSAVG: 38751500 29.4744 -3.41378 -15.6296 -6.59264 16.2621 5.82719 -12.8591 7.64773 -5.92565 TIMING: 38751500 CPU: 483.844, 0.009401/step Wall: 483.844, 0.009401/step, 29.3742 hours remaining, 3685.394531 MB of memory in use. ENERGY: 38751500 1949.1972 10454.7369 6885.3502 91.7186 -81695.1712 840.3821 0.0000 0.0000 24434.3774 -37039.4088 310.5152 -61473.7862 -36877.5771 310.0924 -29.6134 -11.6916 351699.6415 13.5035 13.2703 PRESSURE: 38752000 -216.526 -220.721 113.1 -220.721 286.141 167.008 113.1 167.008 41.3158 GPRESSURE: 38752000 -62.147 -157.412 102.135 -292.585 89.3503 221.445 92.7832 198.941 127.315 PRESSAVG: 38752000 -13.1188 21.5784 -29.1851 21.5784 -19.7384 32.1535 -29.1851 32.1535 16.7283 GPRESSAVG: 38752000 -11.6608 21.3221 -26.7487 21.6309 -20.987 31.3116 -31.6032 34.6967 16.0761 TIMING: 38752000 CPU: 488.539, 0.00939096/step Wall: 488.539, 0.00939096/step, 29.3415 hours remaining, 3685.394531 MB of memory in use. ENERGY: 38752000 1941.3892 10421.1933 6897.5074 83.2455 -81548.0752 795.3107 0.0000 0.0000 24358.3839 -37051.0453 309.5495 -61409.4292 -36886.4657 309.7180 36.9770 51.5061 349340.3686 -5.3763 -5.5239 PRESSURE: 38752500 538.236 10.9745 127.188 10.9745 143.462 75.7106 127.188 75.7106 -255.503 GPRESSURE: 38752500 479.13 -218.843 -41.1576 62.4923 166.553 24.7122 -38.9178 136.502 -151.909 PRESSAVG: 38752500 -11.1704 27.1391 -11.7137 27.1391 4.28702 4.09273 -11.7137 4.09273 -5.0563 GPRESSAVG: 38752500 -11.4399 27.3131 -13.6533 26.4436 5.42802 4.17234 -12.21 3.04194 -4.59555 TIMING: 38752500 CPU: 493.251, 0.00942396/step Wall: 493.251, 0.00942396/step, 29.4433 hours remaining, 3685.394531 MB of memory in use. ENERGY: 38752500 1831.1973 10386.3230 6914.8686 95.5264 -81452.6402 638.1722 0.0000 0.0000 24341.5149 -37245.0378 309.3351 -61586.5527 -37056.3279 309.5812 142.0649 164.5914 351395.4025 -3.9799 -3.5358 LDB: ============= START OF LOAD BALANCING ============== 499.481 LDB: ============== END OF LOAD BALANCING =============== 499.481 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 499.483 LDB: ============= START OF LOAD BALANCING ============== 499.861 LDB: Largest compute 1118 load 0.039671 is 12.1% of average load 0.328179 LDB: Average compute 0.011184 is 3.4% of average load 0.328179 LDB: TIME 499.864 LOAD: AVG 0.328179 MAX 0.36137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3685.39 MB LDB: TIME 499.866 LOAD: AVG 0.328179 MAX 0.36137 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3685.39 MB LDB: TIME 499.871 LOAD: AVG 0.328179 MAX 0.345516 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3685.39 MB LDB: ============== END OF LOAD BALANCING =============== 499.873 LDB: =============== DONE WITH MIGRATION ================ 499.876 Info: useSync: 1 useProxySync: 0 PRESSURE: 38753000 -637.542 -117.688 -52.7963 -117.688 -146.497 -80.581 -52.7963 -80.581 -137.361 GPRESSURE: 38753000 -637.054 -188.244 -185.238 -92.6118 -42.3409 -150.963 -116.537 -138.344 -202.788 PRESSAVG: 38753000 -4.02892 -16.6113 13.2555 -16.6113 -47.9269 -62.637 13.2555 -62.637 0.265335 GPRESSAVG: 38753000 -2.30684 -16.7393 13.6783 -16.4348 -48.0074 -62.7326 12.326 -63.4044 0.723149 TIMING: 38753000 CPU: 497.976, 0.00944904/step Wall: 497.976, 0.00944904/step, 29.5204 hours remaining, 3685.394531 MB of memory in use. ENERGY: 38753000 1898.1116 10444.9722 6907.5918 84.9745 -81361.8201 662.2761 0.0000 0.0000 24355.6437 -37008.2502 309.5147 -61363.8938 -36826.6121 309.2400 -307.1333 -294.0610 351078.0438 -17.2302 -16.5304 PRESSURE: 38753500 -146.875 186.622 387.422 186.622 587.637 -339.246 387.422 -339.246 -202.533 GPRESSURE: 38753500 27.7586 94.939 261.826 242.207 442.41 -206.552 59.7025 -330.096 -131.881 PRESSAVG: 38753500 -35.6213 23.8113 51.7103 23.8113 18.14 12.9165 51.7103 12.9165 26.1358 GPRESSAVG: 38753500 -35.648 23.2891 51.9959 25.8997 18.5266 14.6751 49.6406 13.3604 25.7976 TIMING: 38753500 CPU: 502.661, 0.00937055/step Wall: 502.661, 0.00937055/step, 29.2739 hours remaining, 3685.394531 MB of memory in use. ENERGY: 38753500 1982.4677 10482.9078 6892.5054 93.7231 -81390.8441 690.8331 0.0000 0.0000 24284.3171 -36964.0900 308.6083 -61248.4071 -36783.7203 310.0226 79.4097 112.7625 351389.8691 2.8848 2.8921 PRESSURE: 38754000 -38.3774 19.3447 342.586 19.3447 -533.639 229.412 342.586 229.412 221.339 GPRESSURE: 38754000 2.66666 -7.00336 347.477 37.9474 -583.437 230.288 327.208 111.734 302.382 PRESSAVG: 38754000 -67.6446 -18.4161 65.7304 -18.4161 30.2969 -4.42535 65.7304 -4.42535 13.1453 GPRESSAVG: 38754000 -69.281 -16.9643 65.7205 -19.1416 28.1491 -2.76271 65.9809 -5.38366 12.7665 TIMING: 38754000 CPU: 507.318, 0.00931462/step Wall: 507.318, 0.00931462/step, 29.0978 hours remaining, 3685.394531 MB of memory in use. ENERGY: 38754000 1962.2812 10616.2405 6989.8209 83.7930 -81662.9336 745.3970 0.0000 0.0000 24341.5906 -36923.8104 309.3361 -61265.4010 -36758.0685 310.4144 -116.8925 -92.7963 349940.7027 -8.0675 -9.4551 PRESSURE: 38754500 182.383 25.3453 46.847 25.3453 100.527 -162.214 46.847 -162.214 -161.5 GPRESSURE: 38754500 152.864 63.2024 36.3136 52.9851 75.1066 -110.897 67.8929 23.4318 -73.5932 PRESSAVG: 38754500 -23.7251 -58.1829 3.205 -58.1829 8.23485 23.6049 3.205 23.6049 2.3764 GPRESSAVG: 38754500 -23.2807 -57.6236 1.44995 -58.8554 8.72861 24.0275 2.64291 25.2851 1.49575 TIMING: 38754500 CPU: 512.011, 0.00938433/step Wall: 512.011, 0.00938433/step, 29.3143 hours remaining, 3685.394531 MB of memory in use. ENERGY: 38754500 1955.8845 10533.1627 6911.5085 90.8903 -81562.4376 719.3630 0.0000 0.0000 24553.4435 -36798.1850 312.0284 -61351.6286 -36618.2947 310.6106 40.4702 51.4592 351072.4325 -4.3713 -4.3521 LDB: ============= START OF LOAD BALANCING ============== 514.475 LDB: ============== END OF LOAD BALANCING =============== 514.475 LDB: =============== DONE WITH MIGRATION ================ 514.476 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 514.849 LDB: Largest compute 1118 load 0.039968 is 12.2% of average load 0.328832 LDB: Average compute 0.011169 is 3.4% of average load 0.328832 LDB: TIME 514.852 LOAD: AVG 0.328832 MAX 0.35387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3685.39 MB LDB: TIME 514.854 LOAD: AVG 0.328832 MAX 0.35387 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3685.39 MB LDB: TIME 514.857 LOAD: AVG 0.328832 MAX 0.346694 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3685.39 MB LDB: ============== END OF LOAD BALANCING =============== 514.86 LDB: =============== DONE WITH MIGRATION ================ 514.861 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38755000 WRITING COORDINATES TO RESTART FILE AT STEP 38755000 FINISHED WRITING RESTART COORDINATES PRESSURE: 38755000 339.721 16.6436 -244.728 16.6436 365.951 24.6268 -244.728 24.6268 118.639 GPRESSURE: 38755000 352.241 14.3603 -78.3256 42.9866 419.516 120.711 -338.813 -125.706 125.619 PRESSAVG: 38755000 43.311 -11.0691 65.0812 -11.0691 -20.754 10.3859 65.0812 10.3859 -5.21916 GPRESSAVG: 38755000 43.5839 -11.0853 65.2813 -12.4541 -20.7916 7.87859 64.2056 8.87887 -5.30427 TIMING: 38755000 CPU: 516.716, 0.00941005/step Wall: 516.716, 0.00941004/step, 29.3933 hours remaining, 3697.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38755000 1928.5574 10480.5704 6888.0056 84.8471 -81609.2235 752.0691 0.0000 0.0000 24518.4366 -36956.7374 311.5835 -61475.1740 -36781.4062 311.9195 274.7705 299.1254 349972.7222 5.7793 5.8293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38755000 WRITING VELOCITIES TO RESTART FILE AT STEP 38755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38755500 -179.322 -269.494 -139.088 -269.494 -225.896 66.6864 -139.088 66.6864 428.428 GPRESSURE: 38755500 -177.893 -180.565 -46.6421 -172.959 -200.669 -121.874 0.946709 31.939 468.781 PRESSAVG: 38755500 -8.61192 -68.4427 47.4918 -68.4427 -16.0934 -37.2612 47.4918 -37.2612 -0.52063 GPRESSAVG: 38755500 -8.95679 -69.335 48.6027 -66.4498 -15.474 -35.6909 48.8114 -35.9102 1.3382 TIMING: 38755500 CPU: 521.386, 0.00934013/step Wall: 521.386, 0.00934013/step, 29.1736 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38755500 1861.3561 10479.3779 6978.0737 97.2925 -81417.8146 686.6631 0.0000 0.0000 24510.7806 -36804.2707 311.4862 -61315.0513 -36629.3759 310.7637 7.7367 30.0732 350494.3163 -8.4086 -7.6975 PRESSURE: 38756000 -560.754 345.005 307.56 345.005 -246.865 -293.126 307.56 -293.126 123.186 GPRESSURE: 38756000 -627.999 364.92 185.9 173.485 -195.29 -314.166 164.658 -170.704 197.352 PRESSAVG: 38756000 19.7304 3.73914 20.7036 3.73914 -75.8654 -84.4689 20.7036 -84.4689 0.831937 GPRESSAVG: 38756000 20.2204 4.74121 19.7318 2.47104 -75.1649 -84.6143 19.5995 -84.5713 -0.407465 TIMING: 38756000 CPU: 526.08, 0.00938964/step Wall: 526.08, 0.00938964/step, 29.327 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38756000 1946.9443 10346.8040 6929.8313 102.8436 -81434.3130 620.2784 0.0000 0.0000 24502.5741 -36985.0373 311.3819 -61487.6114 -36801.0270 310.4872 -228.1444 -208.6458 351472.6599 -18.4344 -18.4507 LDB: ============= START OF LOAD BALANCING ============== 529.476 LDB: ============== END OF LOAD BALANCING =============== 529.476 LDB: =============== DONE WITH MIGRATION ================ 529.477 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 529.852 LDB: Largest compute 454 load 0.040109 is 12.2% of average load 0.329416 LDB: Average compute 0.011180 is 3.4% of average load 0.329416 LDB: TIME 529.856 LOAD: AVG 0.329416 MAX 0.358732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3697.39 MB LDB: TIME 529.857 LOAD: AVG 0.329416 MAX 0.358732 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: TIME 529.861 LOAD: AVG 0.329416 MAX 0.347014 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: ============== END OF LOAD BALANCING =============== 529.863 LDB: =============== DONE WITH MIGRATION ================ 529.865 Info: useSync: 1 useProxySync: 0 PRESSURE: 38756500 170.866 32.3288 -378.758 32.3288 -84.3758 -195.509 -378.758 -195.509 78.298 GPRESSURE: 38756500 88.8127 72.646 -516.318 -104.462 26.6055 -147.904 -287.908 -44.4202 21.6514 PRESSAVG: 38756500 47.5155 20.0176 -26.3516 20.0176 -29.7195 -57.5517 -26.3516 -57.5517 4.63842 GPRESSAVG: 38756500 46.7508 18.5717 -24.6346 19.2013 -30.5015 -56.7882 -24.9556 -56.5437 3.72009 TIMING: 38756500 CPU: 530.77, 0.00937978/step Wall: 530.77, 0.00937978/step, 29.2949 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38756500 1845.2891 10395.7577 6932.4043 106.0583 -81360.0478 522.3976 0.0000 0.0000 24509.2518 -37048.8890 311.4668 -61558.1408 -36869.7639 310.6816 54.9294 45.6899 350472.4914 7.4781 6.6565 PRESSURE: 38757000 32.7253 -86.674 -23.5121 -86.674 283.79 -221.936 -23.5121 -221.936 -7.36675 GPRESSURE: 38757000 31.1961 -42.7375 22.9949 35.9337 365.245 -138.985 194.438 -168.865 15.6764 PRESSAVG: 38757000 19.0015 -14.2809 11.0926 -14.2809 -46.6 -8.55628 11.0926 -8.55628 -23.5841 GPRESSAVG: 38757000 19.4079 -14.5282 8.52467 -15.5864 -44.8757 -7.53059 14.6303 -8.74005 -23.5898 TIMING: 38757000 CPU: 535.433, 0.0093243/step Wall: 535.433, 0.0093243/step, 29.1203 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38757000 1926.2888 10465.4966 6920.2816 84.4115 -81577.1433 762.5499 0.0000 0.0000 24416.0951 -37002.0197 310.2829 -61418.1148 -36822.5690 310.5997 103.0495 137.3726 349718.0229 -17.0608 -16.3525 PRESSURE: 38757500 -324.401 -159.236 -72.1033 -159.236 -883.645 -89.3825 -72.1033 -89.3825 -170.42 GPRESSURE: 38757500 -234.124 -177.196 -161.969 0.363175 -848.262 -26.2991 -71.3257 57.506 -201.947 PRESSAVG: 38757500 22.4787 -42.25 -15.6425 -42.25 -6.93558 -27.6981 -15.6425 -27.6981 -13.837 GPRESSAVG: 38757500 23.3741 -43.747 -14.5566 -41.6103 -8.00918 -27.3595 -15.8497 -28.068 -13.533 TIMING: 38757500 CPU: 540.099, 0.00933274/step Wall: 540.099, 0.00933274/step, 29.1454 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38757500 1950.6686 10484.6596 6935.1661 90.8550 -81524.7046 598.6674 0.0000 0.0000 24302.5038 -37162.1840 308.8394 -61464.6878 -36987.8875 309.9328 -459.4887 -428.1112 350380.2748 0.5687 0.6106 LDB: ============= START OF LOAD BALANCING ============== 544.424 LDB: ============== END OF LOAD BALANCING =============== 544.424 LDB: =============== DONE WITH MIGRATION ================ 544.425 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 544.798 LDB: Largest compute 732 load 0.040655 is 12.4% of average load 0.327802 LDB: Average compute 0.011179 is 3.4% of average load 0.327802 LDB: TIME 544.801 LOAD: AVG 0.327802 MAX 0.357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3697.39 MB LDB: TIME 544.804 LOAD: AVG 0.327802 MAX 0.357 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: TIME 544.806 LOAD: AVG 0.327802 MAX 0.345495 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: ============== END OF LOAD BALANCING =============== 544.809 LDB: =============== DONE WITH MIGRATION ================ 544.812 Info: useSync: 1 useProxySync: 0 PRESSURE: 38758000 59.7662 -361.158 -171.714 -361.158 321.971 -110.327 -171.714 -110.327 -505.277 GPRESSURE: 38758000 76.5704 -147.642 -129.358 -274.754 279.33 -129.071 -59.946 -77.9671 -384.929 PRESSAVG: 38758000 32.7038 36.6476 -30.4424 36.6476 -66.5916 -17.6142 -30.4424 -17.6142 -24.2939 GPRESSAVG: 38758000 31.8068 38.6789 -30.5558 36.7555 -65.9165 -15.9115 -33.3641 -20.4357 -22.4442 TIMING: 38758000 CPU: 544.77, 0.00934138/step Wall: 544.77, 0.00934138/step, 29.171 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38758000 1871.4251 10523.4108 6944.5270 82.8542 -81533.6721 852.8094 0.0000 0.0000 24485.8251 -36772.8205 311.1691 -61258.6456 -36601.0028 309.9462 -41.1798 -9.6762 350945.0649 -19.3939 -18.8513 PRESSURE: 38758500 -877.774 -49.7101 69.7997 -49.7101 -326.223 -86.2523 69.7997 -86.2523 112.29 GPRESSURE: 38758500 -751.763 121.066 112.549 -127.654 -444.799 -170.584 -144.489 -241.085 187.667 PRESSAVG: 38758500 30.6316 -1.96671 4.17421 -1.96671 -55.5557 10.026 4.17421 10.026 0.980831 GPRESSAVG: 38758500 30.7077 -2.34497 5.27511 -1.37524 -54.6867 9.46819 4.07866 9.26252 -0.441844 TIMING: 38758500 CPU: 549.428, 0.00931622/step Wall: 549.428, 0.00931622/step, 29.0912 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38758500 1908.5014 10613.6585 6876.5336 73.9250 -81518.8078 712.5346 0.0000 0.0000 24409.1496 -36924.5049 310.1947 -61333.6546 -36750.0589 311.3007 -363.9022 -336.2985 350884.5408 -7.9811 -8.1403 PRESSURE: 38759000 444.9 59.0536 69.2145 59.0536 -203.858 -98.1083 69.2145 -98.1083 -31.0311 GPRESSURE: 38759000 445.073 46.834 -20.7641 122.042 -280.451 6.37619 -2.05476 -209.47 139.62 PRESSAVG: 38759000 14.9243 3.95434 -16.9842 3.95434 -30.779 -43.1163 -16.9842 -43.1163 -12.5438 GPRESSAVG: 38759000 15.5263 5.18347 -18.1757 4.8039 -30.2647 -42.9767 -15.0021 -43.0088 -11.686 TIMING: 38759000 CPU: 554.126, 0.00939746/step Wall: 554.126, 0.00939746/step, 29.3436 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38759000 1912.8250 10537.8612 6944.3619 79.7237 -81397.5572 535.4104 0.0000 0.0000 24516.9261 -36870.4488 311.5643 -61387.3749 -36689.7809 310.9123 70.0035 101.4138 350822.4602 -9.4662 -8.8081 LDB: ============= START OF LOAD BALANCING ============== 559.418 LDB: ============== END OF LOAD BALANCING =============== 559.418 LDB: =============== DONE WITH MIGRATION ================ 559.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 559.793 LDB: Largest compute 1642 load 0.039400 is 12.0% of average load 0.329654 LDB: Average compute 0.011185 is 3.4% of average load 0.329654 LDB: TIME 559.797 LOAD: AVG 0.329654 MAX 0.355539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3697.39 MB LDB: TIME 559.799 LOAD: AVG 0.329654 MAX 0.355539 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: TIME 559.801 LOAD: AVG 0.329654 MAX 0.347336 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: ============== END OF LOAD BALANCING =============== 559.804 LDB: =============== DONE WITH MIGRATION ================ 559.806 Info: useSync: 1 useProxySync: 0 PRESSURE: 38759500 -454.945 232.005 -144.639 232.005 -393.232 64.9343 -144.639 64.9343 -47.2766 GPRESSURE: 38759500 -467.481 154.137 -230.59 173.783 -320.531 127.649 -279.596 66.4159 -66.7632 PRESSAVG: 38759500 31.5451 18.6963 -22.5058 18.6963 0.080062 -25.7017 -22.5058 -25.7017 0.590236 GPRESSAVG: 38759500 31.331 17.5153 -22.1081 17.741 1.16661 -25.5541 -21.9659 -26.6194 0.615028 TIMING: 38759500 CPU: 558.819, 0.00938537/step Wall: 558.819, 0.00938537/step, 29.3045 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38759500 1960.1224 10431.5910 6965.2236 76.6061 -81043.6814 440.1641 0.0000 0.0000 24274.6595 -36895.3147 308.4855 -61169.9742 -36721.8752 310.8961 -298.4845 -284.9251 351205.7040 10.7385 11.0376 WRITING COORDINATES TO DCD FILE AT STEP 38760000 WRITING COORDINATES TO RESTART FILE AT STEP 38760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38760000 -373.72 111.845 -108.971 111.845 -400.305 -63.2987 -108.971 -63.2987 132.144 GPRESSURE: 38760000 -513.322 95.8378 -188.206 167.285 -259.867 74.079 -99.0585 -128.124 152.272 PRESSAVG: 38760000 41.2684 29.9621 -94.4828 29.9621 -72.7177 -45.6782 -94.4828 -45.6782 -18.9877 GPRESSAVG: 38760000 42.2336 28.2798 -94.8011 31.4901 -71.9701 -44.8258 -92.0519 -46.1727 -20.0398 TIMING: 38760000 CPU: 563.472, 0.00930586/step Wall: 563.472, 0.00930587/step, 29.055 hours remaining, 3697.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38760000 1953.3920 10502.0164 6937.7128 91.7453 -81297.8613 665.1731 0.0000 0.0000 24334.1760 -36813.6458 309.2419 -61147.8218 -36628.1249 311.6089 -213.9605 -206.9725 350696.7712 -16.8123 -16.5921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38760000 PRESSURE: 38760500 -112.732 -109.683 -335.336 -109.683 91.4733 -361.26 -335.336 -361.26 -433.482 GPRESSURE: 38760500 -15.3493 -180.534 -116.292 -135.019 150.532 -296.226 -389.049 -179.462 -543.452 PRESSAVG: 38760500 26.9187 -9.29918 -35.1887 -9.29918 -0.842879 13.9445 -35.1887 13.9445 14.4331 GPRESSAVG: 38760500 28.2553 -9.84491 -33.2009 -11.9954 -3.45336 13.2465 -36.4491 15.6088 13.2631 TIMING: 38760500 CPU: 568.12, 0.00929606/step Wall: 568.12, 0.00929606/step, 29.0231 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38760500 1906.3062 10459.7422 6923.3851 85.8941 -81574.8196 745.4244 0.0000 0.0000 24460.7842 -36993.2835 310.8508 -61454.0677 -36815.4405 310.7189 -151.5802 -136.0900 351448.9704 13.5030 12.6883 LDB: ============= START OF LOAD BALANCING ============== 574.287 LDB: ============== END OF LOAD BALANCING =============== 574.287 LDB: =============== DONE WITH MIGRATION ================ 574.288 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 574.665 LDB: Largest compute 3084 load 0.041502 is 12.6% of average load 0.330150 LDB: Average compute 0.011236 is 3.4% of average load 0.330150 LDB: TIME 574.668 LOAD: AVG 0.33015 MAX 0.357935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3697.39 MB LDB: TIME 574.67 LOAD: AVG 0.33015 MAX 0.357935 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: TIME 574.673 LOAD: AVG 0.33015 MAX 0.348081 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: ============== END OF LOAD BALANCING =============== 574.676 LDB: =============== DONE WITH MIGRATION ================ 574.678 Info: useSync: 1 useProxySync: 0 PRESSURE: 38761000 44.9149 -213.624 187.425 -213.624 -282.653 -96.2084 187.425 -96.2084 -201.283 GPRESSURE: 38761000 105.637 -224.788 60.053 -240.304 -286.085 -106.581 -5.17149 -100.058 -146.583 PRESSAVG: 38761000 45.0875 -3.24144 -12.1226 -3.24144 -81.3139 16.1291 -12.1226 16.1291 -24.8222 GPRESSAVG: 38761000 45.5433 -2.50293 -12.159 -3.71179 -80.4154 17.777 -10.5657 12.6067 -25.6707 TIMING: 38761000 CPU: 572.772, 0.00930295/step Wall: 572.772, 0.00930296/step, 29.0433 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38761000 1885.3234 10422.5946 6893.4886 75.3984 -81633.0102 612.0535 0.0000 0.0000 24454.8254 -37289.3264 310.7751 -61744.1518 -37116.5656 309.8516 -146.3404 -109.0105 350102.8204 -20.3495 -20.1809 PRESSURE: 38761500 20.8976 13.8192 52.2219 13.8192 43.365 81.9181 52.2219 81.9181 -435.934 GPRESSURE: 38761500 108.527 -222.017 -66.4616 -72.0255 144.428 182.953 -65.1889 -62.2683 -514.733 PRESSAVG: 38761500 42.1207 9.57537 -3.943 9.57537 -21.5362 39.4341 -3.943 39.4341 37.2638 GPRESSAVG: 38761500 44.6585 10.7122 -3.67718 10.7396 -21.7528 39.0986 -5.42025 40.0801 36.4305 TIMING: 38761500 CPU: 577.442, 0.00934073/step Wall: 577.442, 0.00934073/step, 29.1599 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38761500 1982.7888 10488.6218 6849.2172 92.3022 -81542.1793 515.0512 0.0000 0.0000 24126.3870 -37487.8110 306.6013 -61614.1980 -37319.3522 308.4167 -123.8903 -87.2595 349044.1213 19.2828 19.7787 PRESSURE: 38762000 517.928 112.262 183.018 112.262 -358.983 -83.1062 183.018 -83.1062 303.952 GPRESSURE: 38762000 429.536 80.1994 129.882 163.544 -225.86 -361.75 -1.57485 60.9566 304.04 PRESSAVG: 38762000 -1.95536 -13.3238 3.36845 -13.3238 -2.52923 47.0968 3.36845 47.0968 -19.6199 GPRESSAVG: 38762000 -3.42882 -12.3903 6.03523 -13.2754 -0.598813 47.3029 1.11548 48.2039 -21.4795 TIMING: 38762000 CPU: 582.118, 0.00935283/step Wall: 582.118, 0.00935283/step, 29.1964 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38762000 1950.5597 10434.5725 6817.7873 75.4370 -81671.9323 625.2081 0.0000 0.0000 24340.4761 -37427.8917 309.3219 -61768.3678 -37234.0173 308.5194 154.2989 169.2384 348882.0623 -8.0348 -8.5024 PRESSURE: 38762500 -94.7389 -264.908 49.2587 -264.908 -185.608 343.639 49.2587 343.639 103.365 GPRESSURE: 38762500 -129.459 -329.002 152.07 -249.431 -126.588 402.228 18.1232 402.043 152.358 PRESSAVG: 38762500 -26.4845 -33.253 59.575 -33.253 -5.59249 18.6833 59.575 18.6833 12.856 GPRESSAVG: 38762500 -27.3637 -32.0168 59.4612 -31.9921 -4.121 18.8294 59.5199 20.3086 13.9893 TIMING: 38762500 CPU: 586.785, 0.0093335/step Wall: 586.785, 0.00933349/step, 29.1348 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38762500 1868.0974 10429.2236 6924.0268 104.3819 -81360.2236 345.3019 0.0000 0.0000 24297.3102 -37391.8818 308.7734 -61689.1920 -37219.9314 309.4928 -58.9940 -34.5628 347760.2594 -6.4070 -5.8318 LDB: ============= START OF LOAD BALANCING ============== 589.246 LDB: ============== END OF LOAD BALANCING =============== 589.246 LDB: =============== DONE WITH MIGRATION ================ 589.248 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 589.624 LDB: Largest compute 454 load 0.041633 is 12.6% of average load 0.331489 LDB: Average compute 0.011294 is 3.4% of average load 0.331489 LDB: TIME 589.626 LOAD: AVG 0.331489 MAX 0.356361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3697.39 MB LDB: TIME 589.629 LOAD: AVG 0.331489 MAX 0.356361 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: TIME 589.632 LOAD: AVG 0.331489 MAX 0.349295 PROXIES: TOTAL 1111 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: ============== END OF LOAD BALANCING =============== 589.634 LDB: =============== DONE WITH MIGRATION ================ 589.637 Info: useSync: 1 useProxySync: 0 PRESSURE: 38763000 -392.825 209.819 -49.5686 209.819 -512.183 126.317 -49.5686 126.317 139.722 GPRESSURE: 38763000 -372.383 179.727 -167.946 192.198 -533.227 147.849 78.9841 225.413 212.782 PRESSAVG: 38763000 18.0041 -52.035 59.6933 -52.035 6.70424 35.9909 59.6933 35.9909 -4.23135 GPRESSAVG: 38763000 17.8977 -52.0325 58.4563 -51.9968 4.58904 34.932 59.5728 35.7295 -4.51816 TIMING: 38763000 CPU: 591.477, 0.00938486/step Wall: 591.477, 0.00938487/step, 29.2938 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38763000 1906.3260 10505.1547 6854.3234 96.7297 -81598.7351 580.3144 0.0000 0.0000 24253.6952 -37402.1917 308.2191 -61655.8869 -37229.8598 307.8474 -255.0953 -230.9427 347978.0607 6.8257 5.9895 PRESSURE: 38763500 16.4023 246.788 528.204 246.788 163.406 2.31418 528.204 2.31418 -30.1543 GPRESSURE: 38763500 51.5495 151.319 393.572 208.38 131.337 -190.966 497.56 49.0676 -25.8932 PRESSAVG: 38763500 34.4661 -40.393 40.7951 -40.393 -57.5748 -52.6951 40.7951 -52.6951 33.6898 GPRESSAVG: 38763500 34.007 -41.2282 42.8748 -39.8191 -58.1664 -53.7501 41.7196 -53.8846 33.2019 TIMING: 38763500 CPU: 596.184, 0.00941205/step Wall: 596.184, 0.00941205/step, 29.3774 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38763500 1944.3337 10452.3132 6906.6108 95.0451 -81882.5254 693.9597 0.0000 0.0000 24514.8355 -37275.4274 311.5377 -61790.2629 -37091.5770 309.2692 49.8845 52.3312 347653.2403 3.5271 3.0142 PRESSURE: 38764000 -432.371 -74.2717 127.793 -74.2717 -277.74 162.725 127.793 162.725 -76.755 GPRESSURE: 38764000 -384.127 -226.345 64.7712 15.5954 -343.714 69.0494 179.233 126.591 30.4424 PRESSAVG: 38764000 34.4008 39.7374 -6.8702 39.7374 6.80222 -5.67904 -6.8702 -5.67904 19.0641 GPRESSAVG: 38764000 32.7712 39.6955 -6.61874 38.845 8.88594 -5.63358 -5.46651 -5.29791 19.0637 TIMING: 38764000 CPU: 600.884, 0.00940018/step Wall: 600.884, 0.00940018/step, 29.339 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38764000 1897.2247 10606.2569 6881.6459 86.6598 -81666.7544 472.1822 0.0000 0.0000 24463.4797 -37259.3053 310.8851 -61722.7851 -37090.6649 310.1761 -262.2889 -232.4664 349182.8309 20.0890 20.2403 LDB: ============= START OF LOAD BALANCING ============== 604.277 LDB: ============== END OF LOAD BALANCING =============== 604.277 LDB: =============== DONE WITH MIGRATION ================ 604.278 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 604.652 LDB: Largest compute 1766 load 0.041262 is 12.5% of average load 0.329469 LDB: Average compute 0.011228 is 3.4% of average load 0.329469 LDB: TIME 604.656 LOAD: AVG 0.329469 MAX 0.358048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3697.39 MB LDB: TIME 604.658 LOAD: AVG 0.329469 MAX 0.358048 PROXIES: TOTAL 1111 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: TIME 604.66 LOAD: AVG 0.329469 MAX 0.34725 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3697.39 MB LDB: ============== END OF LOAD BALANCING =============== 604.662 LDB: =============== DONE WITH MIGRATION ================ 604.664 Info: useSync: 1 useProxySync: 0 PRESSURE: 38764500 517.72 -134.252 433.485 -134.252 -208.529 418.248 433.485 418.248 722.012 GPRESSURE: 38764500 494.429 -13.4308 482.24 -210.534 -115.657 332.943 363.339 214.525 762.412 PRESSAVG: 38764500 6.6709 -43.1162 38.2265 -43.1162 -43.9081 2.8519 38.2265 2.8519 7.52304 GPRESSAVG: 38764500 6.92861 -43.7008 36.0646 -43.1085 -44.2343 1.58641 40.8591 4.63715 8.25421 TIMING: 38764500 CPU: 605.562, 0.00935696/step Wall: 605.562, 0.00935696/step, 29.2028 hours remaining, 3697.394531 MB of memory in use. ENERGY: 38764500 1901.7981 10456.9420 6909.5121 85.8744 -81966.7260 869.7713 0.0000 0.0000 24351.4215 -37391.4066 309.4610 -61742.8281 -37215.8903 309.5273 343.7345 380.3949 347162.4197 -9.9047 -9.6838 WRITING COORDINATES TO DCD FILE AT STEP 38765000 WRITING COORDINATES TO RESTART FILE AT STEP 38765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38765000 -87.0716 156.833 -2.78835 156.833 -646.137 -187.95 -2.78835 -187.95 -363.401 GPRESSURE: 38765000 -34.5174 136.632 51.7444 100.497 -714.994 -118.379 126.258 79.9196 -353.19 PRESSAVG: 38765000 33.3806 -10.1724 17.1763 -10.1724 -8.7986 -7.67016 17.1763 -7.67016 26.4933 GPRESSAVG: 38765000 33.2259 -10.6916 18.7051 -10.9998 -7.98279 -7.80588 15.364 -6.92747 25.9688 TIMING: 38765000 CPU: 610.244, 0.00936412/step Wall: 610.244, 0.00936412/step, 29.2239 hours remaining, 3703.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38765000 1911.5143 10483.2000 6914.2180 91.8724 -81746.7993 543.5212 0.0000 0.0000 24334.2678 -37468.2056 309.2430 -61802.4734 -37282.9488 309.4794 -365.5365 -367.5674 349368.1863 17.0251 17.0706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38765000 PRESSURE: 38765500 358.852 -219.963 116.143 -219.963 67.1711 100.313 116.143 100.313 232.32 GPRESSURE: 38765500 475.097 -344.175 2.1237 -80.3319 8.79321 -53.3971 -42.7465 104.71 238.035 PRESSAVG: 38765500 -60.4641 -0.234739 -16.5043 -0.234739 -4.60689 -52.6614 -16.5043 -52.6614 -12.0669 GPRESSAVG: 38765500 -58.8274 1.56839 -17.5548 0.0498941 -4.63218 -52.2713 -18.209 -52.5531 -11.1657 TIMING: 38765500 CPU: 614.913, 0.00933756/step Wall: 614.913, 0.00933756/step, 29.1397 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38765500 1859.8611 10394.6330 6891.4772 95.6670 -81954.0858 866.6247 0.0000 0.0000 24555.8584 -37289.9645 312.0590 -61845.8229 -37105.1439 309.3364 219.4476 240.6417 349479.2041 -25.7126 -24.8751 LDB: ============= START OF LOAD BALANCING ============== 619.244 LDB: ============== END OF LOAD BALANCING =============== 619.244 LDB: =============== DONE WITH MIGRATION ================ 619.245 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 619.624 LDB: Largest compute 3020 load 0.042430 is 12.9% of average load 0.329434 LDB: Average compute 0.011225 is 3.4% of average load 0.329434 LDB: TIME 619.626 LOAD: AVG 0.329434 MAX 0.36195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3703.39 MB LDB: TIME 619.629 LOAD: AVG 0.329434 MAX 0.36195 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: TIME 619.633 LOAD: AVG 0.329434 MAX 0.347334 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: ============== END OF LOAD BALANCING =============== 619.636 LDB: =============== DONE WITH MIGRATION ================ 619.638 Info: useSync: 1 useProxySync: 0 PRESSURE: 38766000 -612.769 85.4549 116.101 85.4549 411.819 26.3299 116.101 26.3299 -63.0402 GPRESSURE: 38766000 -564.176 189.586 175.839 183.586 452.543 11.6698 -86.8177 32.9771 -139.013 PRESSAVG: 38766000 -0.111558 -16.7605 83.2754 -16.7605 44.7233 -9.46146 83.2754 -9.46146 5.22922 GPRESSAVG: 38766000 1.09282 -18.944 85.3482 -12.8546 47.0157 -10.3982 82.4469 -10.0905 3.80226 TIMING: 38766000 CPU: 619.598, 0.00937103/step Wall: 619.598, 0.00937103/step, 29.2428 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38766000 1900.0593 10326.2683 6884.8008 94.1394 -81559.5490 634.0352 0.0000 0.0000 24239.1548 -37481.0912 308.0343 -61720.2460 -37302.4399 308.8289 -87.9965 -83.5487 351078.7066 16.6137 17.3036 PRESSURE: 38766500 641.212 -249.777 72.8486 -249.777 189.079 105.353 72.8486 105.353 -15.4001 GPRESSURE: 38766500 509.697 -176.925 -89.1053 -116.779 274.269 191.235 323.343 116.964 71.1043 PRESSAVG: 38766500 -33.1527 -30.7337 -26.1987 -30.7337 66.3833 26.8653 -26.1987 26.8653 0.584762 GPRESSAVG: 38766500 -34.2181 -30.9394 -27.391 -29.8346 68.6283 27.1098 -25.8907 25.2917 2.40757 TIMING: 38766500 CPU: 624.281, 0.00936546/step Wall: 624.281, 0.00936546/step, 29.2241 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38766500 1909.7872 10423.6698 6872.7159 94.7389 -81721.1484 745.9924 0.0000 0.0000 24111.3802 -37562.8640 306.4106 -61674.2443 -37396.3102 308.8829 271.6303 285.0235 347828.9217 11.2718 12.2726 PRESSURE: 38767000 299.262 -92.1698 -33.4665 -92.1698 122.355 354.413 -33.4665 354.413 -605.503 GPRESSURE: 38767000 427.919 -101.672 -119.739 -107.823 -48.0987 281.07 55.7589 346.718 -497.106 PRESSAVG: 38767000 72.923 8.40187 -119.162 8.40187 -34.173 7.93662 -119.162 7.93662 33.4029 GPRESSAVG: 38767000 73.5026 8.87465 -119.226 6.65567 -33.422 6.99886 -121.389 4.75879 33.6503 TIMING: 38767000 CPU: 628.975, 0.00938688/step Wall: 628.975, 0.00938688/step, 29.2897 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38767000 1867.7297 10369.9006 6925.2678 86.4817 -81434.2960 607.5175 0.0000 0.0000 24320.7704 -37256.6283 309.0715 -61577.3986 -37088.0936 308.0347 -61.2952 -39.0953 349263.8166 24.0510 24.5770 LDB: ============= START OF LOAD BALANCING ============== 634.239 LDB: ============== END OF LOAD BALANCING =============== 634.24 LDB: =============== DONE WITH MIGRATION ================ 634.241 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 634.616 LDB: Largest compute 1642 load 0.040620 is 12.3% of average load 0.329314 LDB: Average compute 0.011213 is 3.4% of average load 0.329314 LDB: TIME 634.618 LOAD: AVG 0.329314 MAX 0.353994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3703.39 MB LDB: TIME 634.621 LOAD: AVG 0.329314 MAX 0.353994 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: TIME 634.623 LOAD: AVG 0.329314 MAX 0.346917 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: ============== END OF LOAD BALANCING =============== 634.626 LDB: =============== DONE WITH MIGRATION ================ 634.628 Info: useSync: 1 useProxySync: 0 PRESSURE: 38767500 157.587 138.437 147.799 138.437 39.2423 155.479 147.799 155.479 -24.0418 GPRESSURE: 38767500 160.302 -35.6495 64.8564 34.3942 150.114 143.069 236.274 135.582 -49.9341 PRESSAVG: 38767500 -4.99089 -6.65026 -45.5877 -6.65026 -31.4281 -13.7554 -45.5877 -13.7554 -27.0231 GPRESSAVG: 38767500 -5.03041 -6.48119 -45.5846 -6.79664 -31.1303 -15.768 -46.9877 -13.0788 -26.2208 TIMING: 38767500 CPU: 633.665, 0.00938173/step Wall: 633.665, 0.00938173/step, 29.2723 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38767500 1916.1226 10498.1923 6888.8623 89.0879 -81318.8576 444.2950 0.0000 0.0000 24706.4280 -36775.8696 313.9725 -61482.2975 -36605.8903 311.1121 57.5958 86.8273 349897.9823 -21.1474 -20.7938 PRESSURE: 38768000 115.139 19.0409 45.3248 19.0409 -45.5301 -247.173 45.3248 -247.173 -219.89 GPRESSURE: 38768000 168.865 -11.8579 205.673 26.7552 -40.1412 -121.554 118.747 -290.965 -231.207 PRESSAVG: 38768000 0.833972 -23.0398 -49.6176 -23.0398 14.7661 -11.8122 -49.6176 -11.8122 -36.4624 GPRESSAVG: 38768000 1.11723 -21.9804 -49.8944 -21.3946 14.5732 -11.3066 -47.2416 -11.2371 -35.5373 TIMING: 38768000 CPU: 638.358, 0.00938509/step Wall: 638.358, 0.00938509/step, 29.2815 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38768000 1928.2538 10441.6730 6878.6392 86.3598 -81692.1957 774.8378 0.0000 0.0000 24390.2336 -37192.1986 309.9543 -61582.4322 -37019.9417 311.1567 -50.0936 -34.1612 350049.1198 -6.9541 -6.6156 PRESSURE: 38768500 79.2476 -12.2161 86.3336 -12.2161 -238.306 -117.364 86.3336 -117.364 -526.822 GPRESSURE: 38768500 9.48808 -129.017 15.1225 23.6434 -213.535 -132.213 -64.0064 -10.1081 -489.853 PRESSAVG: 38768500 -10.1119 60.9956 8.5136 60.9956 -25.7307 101.241 8.5136 101.241 15.6869 GPRESSAVG: 38768500 -10.07 61.2434 4.77915 59.9033 -25.1375 100.759 5.95906 101.441 15.447 TIMING: 38768500 CPU: 643.031, 0.00934669/step Wall: 643.031, 0.00934669/step, 29.1604 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38768500 1944.6013 10374.7901 6889.5056 87.4434 -81374.2798 432.4543 0.0000 0.0000 24405.6031 -37239.8819 310.1496 -61645.4850 -37057.8854 309.9358 -228.6267 -231.3002 350108.3257 -6.7186 -6.5868 LDB: ============= START OF LOAD BALANCING ============== 649.25 LDB: ============== END OF LOAD BALANCING =============== 649.25 LDB: =============== DONE WITH MIGRATION ================ 649.252 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 649.628 LDB: Largest compute 1906 load 0.042783 is 13.0% of average load 0.329742 LDB: Average compute 0.011246 is 3.4% of average load 0.329742 LDB: TIME 649.632 LOAD: AVG 0.329742 MAX 0.361577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3703.39 MB LDB: TIME 649.633 LOAD: AVG 0.329742 MAX 0.361577 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: TIME 649.637 LOAD: AVG 0.329742 MAX 0.347505 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: ============== END OF LOAD BALANCING =============== 649.639 LDB: =============== DONE WITH MIGRATION ================ 649.641 Info: useSync: 1 useProxySync: 0 PRESSURE: 38769000 -141.59 8.35756 -78.5519 8.35756 -254.238 -1.34479 -78.5519 -1.34479 -383.498 GPRESSURE: 38769000 -90.3881 115.23 48.1454 37.8674 -327.177 13.7978 -298.849 76.4638 -384.593 PRESSAVG: 38769000 26.1539 10.5997 -80.0205 10.5997 -55.3386 90.0718 -80.0205 90.0718 9.5879 GPRESSAVG: 38769000 26.7022 7.90015 -78.0323 9.52128 -55.5717 91.5971 -81.1504 90.8515 8.71713 TIMING: 38769000 CPU: 647.737, 0.00941033/step Wall: 647.737, 0.00941033/step, 29.3576 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38769000 1920.3211 10464.6927 6842.9279 98.3355 -81610.5996 651.6469 0.0000 0.0000 24286.1288 -37346.5467 308.6313 -61632.6755 -37160.1855 309.2897 -259.7753 -267.3861 350028.0124 -6.5323 -6.7175 PRESSURE: 38769500 101.932 125.35 62.2033 125.35 128.844 377.063 62.2033 377.063 62.0193 GPRESSURE: 38769500 160.754 149.178 65.5791 74.3585 40.8055 334.845 104.977 326.652 119.043 PRESSAVG: 38769500 12.0406 34.175 -34.7218 34.175 44.5902 72.6585 -34.7218 72.6585 10.9722 GPRESSAVG: 38769500 10.3224 34.1361 -35.1992 35.3706 44.1895 72.5225 -34.9281 73.4699 13.1463 TIMING: 38769500 CPU: 652.402, 0.00933068/step Wall: 652.402, 0.00933068/step, 29.1078 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38769500 1847.7507 10489.9392 6854.5522 84.9398 -81602.3087 655.2565 0.0000 0.0000 24530.8685 -37139.0018 311.7415 -61669.8703 -36965.0120 309.3615 97.5982 106.8676 349985.3291 22.5343 22.5527 WRITING COORDINATES TO DCD FILE AT STEP 38770000 WRITING COORDINATES TO RESTART FILE AT STEP 38770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38770000 -65.4689 -447.174 298.423 -447.174 29.2928 -222.792 298.423 -222.792 259.41 GPRESSURE: 38770000 14.3842 -348.789 288.493 -320.506 -60.154 -323.619 179.769 -147.662 254.163 PRESSAVG: 38770000 -26.3187 -50.3718 -29.5682 -50.3718 31.196 12.3497 -29.5682 12.3497 2.20191 GPRESSAVG: 38770000 -25.1045 -50.7325 -28.6128 -50.8158 31.6856 13.733 -28.2664 12.4805 2.77683 TIMING: 38770000 CPU: 657.087, 0.00936999/step Wall: 657.087, 0.00936999/step, 29.2292 hours remaining, 3703.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38770000 1909.5977 10483.2612 6867.7346 87.4213 -81563.2699 671.5132 0.0000 0.0000 24348.9850 -37194.7569 309.4301 -61543.7419 -37018.4483 310.8047 74.4111 69.4646 350126.8893 2.3597 3.1193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38770000 PRESSURE: 38770500 678.887 -15.4437 -11.8262 -15.4437 71.1963 -190.801 -11.8262 -190.801 -349.662 GPRESSURE: 38770500 541.946 -350.716 51.9119 88.0307 259.461 -296.237 -163.545 -64.3214 -344.406 PRESSAVG: 38770500 -9.19598 -45.0761 -27.7224 -45.0761 9.18569 17.4946 -27.7224 17.4946 -16.7143 GPRESSAVG: 38770500 -8.06711 -44.7188 -27.2954 -47.2431 10.1156 17.3912 -28.0782 14.6761 -17.6711 TIMING: 38770500 CPU: 661.76, 0.00934695/step Wall: 661.76, 0.00934696/step, 29.156 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38770500 1932.1918 10580.4130 6844.5744 90.8954 -81709.6177 751.1314 0.0000 0.0000 24464.0215 -37046.3903 310.8920 -61510.4118 -36874.2049 309.8448 133.4735 152.3338 349514.5108 -5.5748 -5.2075 LDB: ============= START OF LOAD BALANCING ============== 664.224 LDB: ============== END OF LOAD BALANCING =============== 664.224 LDB: =============== DONE WITH MIGRATION ================ 664.225 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 664.603 LDB: Largest compute 3381 load 0.040304 is 12.2% of average load 0.329159 LDB: Average compute 0.011208 is 3.4% of average load 0.329159 LDB: TIME 664.605 LOAD: AVG 0.329159 MAX 0.358303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3703.39 MB LDB: TIME 664.608 LOAD: AVG 0.329159 MAX 0.358303 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: TIME 664.612 LOAD: AVG 0.329159 MAX 0.346952 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: ============== END OF LOAD BALANCING =============== 664.614 LDB: =============== DONE WITH MIGRATION ================ 664.617 Info: useSync: 1 useProxySync: 0 PRESSURE: 38771000 -756.421 -171.889 5.18022 -171.889 -420.496 150.607 5.18022 150.607 -459.142 GPRESSURE: 38771000 -707.139 -139.803 85.8723 -11.5322 -471.739 143.214 -100.192 83.2195 -400.335 PRESSAVG: 38771000 -34.6377 -21.7687 -29.9968 -21.7687 26.4834 68.1045 -29.9968 68.1045 0.17575 GPRESSAVG: 38771000 -32.9551 -18.5296 -30.1317 -21.0579 26.5965 66.3164 -28.856 68.2355 0.683412 TIMING: 38771000 CPU: 666.437, 0.00935398/step Wall: 666.437, 0.00935398/step, 29.1766 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38771000 1938.2812 10455.6002 6828.4531 91.0803 -81237.3070 436.8546 0.0000 0.0000 24642.5929 -36844.4448 313.1613 -61487.0377 -36659.8550 311.1860 -545.3531 -526.4040 351059.5587 -2.6595 -1.8918 PRESSURE: 38771500 -374.954 267.605 49.4797 267.605 -201.37 34.1302 49.4797 34.1302 -140.274 GPRESSURE: 38771500 -239.639 83.5589 -239.636 176.082 -203.336 125.072 11.6881 -109.297 -276.284 PRESSAVG: 38771500 -0.166426 8.34767 -51.067 8.34767 -25.2102 44.0965 -51.067 44.0965 -5.57268 GPRESSAVG: 38771500 0.400915 7.29824 -52.8856 7.63571 -26.6347 42.9848 -52.1622 45.0653 -7.22947 TIMING: 38771500 CPU: 671.091, 0.00930651/step Wall: 671.091, 0.00930651/step, 29.0273 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38771500 1898.9197 10546.8234 6922.9966 83.1649 -81539.9691 622.7476 0.0000 0.0000 24461.4363 -37003.8807 310.8591 -61465.3170 -36831.8132 310.9071 -238.8660 -239.7531 350173.6347 -10.3164 -11.1544 PRESSURE: 38772000 173.345 133.84 -347.037 133.84 229.698 -94.8461 -347.037 -94.8461 -84.8942 GPRESSURE: 38772000 240.583 3.54223 -475.023 217.336 383.932 -26.4072 -232.797 -32.0844 -142.713 PRESSAVG: 38772000 44.5083 -11.4109 28.4293 -11.4109 -14.4841 6.89176 28.4293 6.89176 13.7605 GPRESSAVG: 38772000 43.8601 -11.1624 27.6809 -12.6651 -13.6997 6.85608 28.5345 5.87126 14.2294 TIMING: 38772000 CPU: 675.724, 0.00926589/step Wall: 675.724, 0.00926589/step, 28.8993 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38772000 1959.9321 10436.2093 6818.6106 78.5204 -81667.6082 783.3253 0.0000 0.0000 24413.0767 -37177.9338 310.2446 -61591.0106 -37005.4486 310.3724 106.0496 160.6007 351145.8931 14.5949 14.7966 LDB: ============= START OF LOAD BALANCING ============== 679.127 LDB: ============== END OF LOAD BALANCING =============== 679.128 LDB: =============== DONE WITH MIGRATION ================ 679.129 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 679.502 LDB: Largest compute 166 load 0.042341 is 12.9% of average load 0.328282 LDB: Average compute 0.011194 is 3.4% of average load 0.328282 LDB: TIME 679.505 LOAD: AVG 0.328282 MAX 0.359423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3703.39 MB LDB: TIME 679.507 LOAD: AVG 0.328282 MAX 0.359423 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: TIME 679.512 LOAD: AVG 0.328282 MAX 0.346078 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: ============== END OF LOAD BALANCING =============== 679.514 LDB: =============== DONE WITH MIGRATION ================ 679.517 Info: useSync: 1 useProxySync: 0 PRESSURE: 38772500 426.238 -423.409 -126.053 -423.409 98.2125 54.9865 -126.053 54.9865 -54.9456 GPRESSURE: 38772500 309.033 -43.1096 -154.161 -375.6 147.721 15.8008 -87.0559 179.627 68.7668 PRESSAVG: 38772500 -6.1026 -19.0362 7.14353 -19.0362 13.4104 4.68428 7.14353 4.68428 -26.1575 GPRESSAVG: 38772500 -7.50195 -17.4895 6.82954 -18.2135 10.7071 3.64902 6.67345 4.72559 -25.8489 TIMING: 38772500 CPU: 680.398, 0.00934866/step Wall: 680.398, 0.00934866/step, 29.1561 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38772500 1846.3219 10459.2407 6873.3115 100.6233 -81778.4923 815.5798 0.0000 0.0000 24350.6525 -37332.7626 309.4513 -61683.4151 -37166.4508 310.2144 156.5015 175.1738 350094.2606 -6.2832 -7.5479 PRESSURE: 38773000 -132.986 -139.646 276.707 -139.646 -152.014 160.511 276.707 160.511 -31.3397 GPRESSURE: 38773000 1.95045 8.96996 322.022 -27.0872 -228.418 278.886 308.401 57.2879 -30.2054 PRESSAVG: 38773000 43.9452 -39.7146 25.5904 -39.7146 -63.5065 14.1442 25.5904 14.1442 3.58453 GPRESSAVG: 38773000 45.2634 -39.1872 24.0826 -40.5785 -65.6965 13.4537 27.8031 12.7311 2.63658 TIMING: 38773000 CPU: 685.064, 0.00933298/step Wall: 685.064, 0.00933298/step, 29.1059 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38773000 1884.8152 10473.3927 6904.6843 87.4404 -81763.4483 820.3661 0.0000 0.0000 24426.7112 -37166.0384 310.4178 -61592.7496 -36978.3060 309.4374 -105.4465 -85.5576 350857.8987 -5.3256 -5.9322 PRESSURE: 38773500 131.064 116.859 274.204 116.859 89.554 259.498 274.204 259.498 -75.4081 GPRESSURE: 38773500 145.199 83.6363 285.809 280.315 126.647 274.526 -20.6468 57.2665 -109.032 PRESSAVG: 38773500 48.1195 40.7268 5.32192 40.7268 -24.5987 28.9189 5.32192 28.9189 -17.3865 GPRESSAVG: 38773500 47.0485 39.8846 4.64216 41.3772 -24.3548 27.7896 5.38828 30.007 -17.9166 TIMING: 38773500 CPU: 689.76, 0.0093907/step Wall: 689.76, 0.0093907/step, 29.2846 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38773500 1880.2312 10508.2937 6896.3416 82.7655 -81585.2952 566.6356 0.0000 0.0000 24278.5126 -37372.5150 308.5345 -61651.0276 -37190.4924 310.1585 48.4034 54.2710 349330.7392 2.0448 1.5923 LDB: ============= START OF LOAD BALANCING ============== 694.094 LDB: ============== END OF LOAD BALANCING =============== 694.094 LDB: =============== DONE WITH MIGRATION ================ 694.096 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 694.47 LDB: Largest compute 3083 load 0.040317 is 12.2% of average load 0.329720 LDB: Average compute 0.011202 is 3.4% of average load 0.329720 LDB: TIME 694.473 LOAD: AVG 0.32972 MAX 0.36034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3703.39 MB LDB: TIME 694.475 LOAD: AVG 0.32972 MAX 0.36034 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: TIME 694.479 LOAD: AVG 0.32972 MAX 0.347418 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3703.39 MB LDB: ============== END OF LOAD BALANCING =============== 694.482 LDB: =============== DONE WITH MIGRATION ================ 694.484 Info: useSync: 1 useProxySync: 0 PRESSURE: 38774000 -627.059 132.692 -89.5488 132.692 -141.03 -159.171 -89.5488 -159.171 -74.0364 GPRESSURE: 38774000 -540.039 115.535 -18.7153 -71.0057 -212.466 -89.9907 -48.9275 -157.286 -86.4047 PRESSAVG: 38774000 19.0115 -3.65335 3.1647 -3.65335 -45.567 45.1904 3.1647 45.1904 0.0330517 GPRESSAVG: 38774000 16.3117 -4.38928 3.22699 -3.74835 -45.0638 46.3911 2.1843 44.735 0.31586 TIMING: 38774000 CPU: 694.448, 0.00937675/step Wall: 694.448, 0.00937675/step, 29.2398 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38774000 1886.5148 10487.7468 6854.0274 76.7430 -81665.2068 569.7505 0.0000 0.0000 24418.0107 -37372.4136 310.3073 -61790.4243 -37187.6584 309.3915 -280.7086 -279.6367 349510.1672 -8.8408 -9.4787 PRESSURE: 38774500 110.991 -133.954 222.438 -133.954 -39.0955 -55.7791 222.438 -55.7791 -52.0058 GPRESSURE: 38774500 25.0464 108.479 201.098 -32.9043 105.942 53.4934 229.765 -82.3625 -79.0876 PRESSAVG: 38774500 73.4669 -9.6976 4.64128 -9.6976 -63.1059 -59.6363 4.64129 -59.6363 13.3759 GPRESSAVG: 38774500 73.5432 -10.9251 4.34895 -6.54064 -62.6837 -61.3943 6.00272 -57.2013 11.8851 TIMING: 38774500 CPU: 699.158, 0.00942075/step Wall: 699.158, 0.00942075/step, 29.3757 hours remaining, 3703.394531 MB of memory in use. ENERGY: 38774500 1941.6160 10485.3422 6854.2543 82.4185 -81823.0895 780.8816 0.0000 0.0000 24501.6902 -37176.8865 311.3707 -61678.5768 -36994.6621 310.3736 6.6298 17.3002 348982.8917 7.9123 7.5815 WRITING COORDINATES TO DCD FILE AT STEP 38775000 WRITING COORDINATES TO RESTART FILE AT STEP 38775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38775000 -311.198 161.888 -317.94 161.888 -711.052 159.193 -317.94 159.193 -274.02 GPRESSURE: 38775000 -392.811 99.0067 -257.893 8.48163 -605.097 203.811 -225.057 157.029 -213.53 PRESSAVG: 38775000 67.1329 15.3959 40.6928 15.3959 -33.1814 21.7546 40.6928 21.7546 -22.0197 GPRESSAVG: 38775000 67.6012 17.3515 40.7869 14.1033 -33.5045 22.4056 41.0615 20.8186 -23.3718 TIMING: 38775000 CPU: 703.908, 0.00949922/step Wall: 703.908, 0.00949922/step, 29.6191 hours remaining, 3709.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38775000 1945.1632 10559.8325 6829.1966 88.7369 -81366.0141 427.1982 0.0000 0.0000 24227.2275 -37288.6592 307.8828 -61515.8868 -37114.0381 309.5262 -432.0899 -403.8122 349806.0242 3.9773 3.5750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38775000 LDB: ============= START OF LOAD BALANCING ============== 709.177 LDB: ============== END OF LOAD BALANCING =============== 709.177 LDB: =============== DONE WITH MIGRATION ================ 709.178 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 709.555 LDB: Largest compute 3020 load 0.043736 is 13.3% of average load 0.328656 LDB: Average compute 0.011226 is 3.4% of average load 0.328656 LDB: TIME 709.557 LOAD: AVG 0.328656 MAX 0.355455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.39 MB LDB: TIME 709.56 LOAD: AVG 0.328656 MAX 0.355455 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: TIME 709.565 LOAD: AVG 0.328656 MAX 0.346532 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: ============== END OF LOAD BALANCING =============== 709.568 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 709.571 PRESSURE: 38775500 -167.772 9.97955 -88.4944 9.97955 -216.547 -100.417 -88.4944 -100.417 -62.3849 GPRESSURE: 38775500 -139.163 -53.2846 -187.099 -10.1946 -256.977 -27.1934 -75.2207 -26.697 12.5924 PRESSAVG: 38775500 16.0182 28.5386 8.71493 28.5386 26.8029 -10.5748 8.71493 -10.5748 6.7109 GPRESSAVG: 38775500 15.748 27.8952 7.35784 30.3795 26.6819 -12.2513 10.0649 -9.00617 8.65181 TIMING: 38775500 CPU: 708.592, 0.00936751/step Wall: 708.592, 0.00936751/step, 29.2071 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38775500 1923.0830 10387.1281 6861.3623 85.8420 -81760.3288 765.7838 0.0000 0.0000 24515.4062 -37221.7234 311.5450 -61737.1296 -37041.4701 309.4681 -148.9013 -127.8490 349713.1670 16.5107 17.0272 PRESSURE: 38776000 -409.278 -231.68 -76.6352 -231.68 19.5629 45.793 -76.6352 45.793 11.618 GPRESSURE: 38776000 -292.027 -172.295 -19.1543 -304.798 24.3338 67.2024 -117.333 -105.082 -72.199 PRESSAVG: 38776000 -7.0286 17.5401 21.4135 17.5401 29.5529 -33.3337 21.4135 -33.3337 -6.70422 GPRESSAVG: 38776000 -7.71396 19.6991 22.0164 15.9025 29.0251 -32.0335 20.7259 -36.4867 -6.40262 TIMING: 38776000 CPU: 713.243, 0.00930312/step Wall: 713.243, 0.00930312/step, 29.0051 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38776000 1874.4053 10325.3850 6862.8573 81.6035 -81527.2217 592.1419 0.0000 0.0000 24351.8624 -37438.9664 309.4666 -61790.8288 -37253.7615 309.5706 -126.0324 -113.2975 350338.6913 5.2734 4.9695 PRESSURE: 38776500 35.0617 318.823 86.3724 318.823 54.1616 -169.625 86.3724 -169.625 2.93401 GPRESSURE: 38776500 59.9743 274.709 58.031 235.515 21.3871 -212.429 179.701 -121.862 25.7841 PRESSAVG: 38776500 -7.59951 -14.059 -8.60099 -14.059 -34.7142 31.9605 -8.60099 31.9605 5.16722 GPRESSAVG: 38776500 -8.70397 -15.274 -8.14968 -14.2078 -34.6882 29.8762 -8.63853 32.8649 5.76122 TIMING: 38776500 CPU: 717.892, 0.00929722/step Wall: 717.892, 0.00929722/step, 28.9854 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38776500 1935.9094 10290.8588 6951.0274 82.1047 -81780.3054 775.2109 0.0000 0.0000 24138.3849 -37606.8092 306.7537 -61745.1941 -37437.1856 308.2778 30.7191 35.7152 349855.4926 -12.3822 -12.5436 LDB: ============= START OF LOAD BALANCING ============== 724.092 LDB: ============== END OF LOAD BALANCING =============== 724.092 LDB: =============== DONE WITH MIGRATION ================ 724.093 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 724.473 LDB: Largest compute 732 load 0.043838 is 13.3% of average load 0.330563 LDB: Average compute 0.011239 is 3.4% of average load 0.330563 LDB: TIME 724.476 LOAD: AVG 0.330563 MAX 0.359614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.39 MB LDB: TIME 724.478 LOAD: AVG 0.330563 MAX 0.359614 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: TIME 724.484 LOAD: AVG 0.330563 MAX 0.348539 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: ============== END OF LOAD BALANCING =============== 724.486 LDB: =============== DONE WITH MIGRATION ================ 724.488 Info: useSync: 1 useProxySync: 0 PRESSURE: 38777000 -335.817 177.585 -274.776 177.585 -842.717 121.856 -274.776 121.856 -531.938 GPRESSURE: 38777000 -423.639 4.21499 -274.191 197.494 -658.173 162.122 -36.0919 64.6501 -626.38 PRESSAVG: 38777000 -19.6477 64.4403 -26.7559 64.4403 -28.8462 24.9347 -26.7559 24.9347 -21.0402 GPRESSAVG: 38777000 -19.5819 61.1866 -26.586 66.1079 -28.9316 25.4732 -26.0721 23.305 -21.1612 TIMING: 38777000 CPU: 722.586, 0.00938707/step Wall: 722.586, 0.00938707/step, 29.2642 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38777000 1935.6696 10540.0217 6891.9616 79.6220 -81293.5268 463.7966 0.0000 0.0000 24353.6300 -37028.8254 309.4891 -61382.4554 -36850.2826 309.6671 -570.1573 -569.3976 350169.5014 -23.1780 -23.2249 PRESSURE: 38777500 -242.772 -119.968 -81.4844 -119.968 -111.565 221.62 -81.4844 221.62 -364.041 GPRESSURE: 38777500 -263.914 80.9265 -85.1231 -105.123 36.6435 300.35 -233.464 110.869 -476.242 PRESSAVG: 38777500 90.3699 33.9619 -59.3685 33.9619 -16.0393 46.8096 -59.3685 46.8096 8.64079 GPRESSAVG: 38777500 89.8569 35.3907 -60.5403 32.6378 -15.3852 47.1351 -60.6153 48.0068 9.2095 TIMING: 38777500 CPU: 727.246, 0.00932063/step Wall: 727.246, 0.00932063/step, 29.0558 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38777500 1920.4174 10500.5031 6923.3709 85.3337 -81291.0141 469.1491 0.0000 0.0000 24369.6535 -37022.5864 309.6927 -61392.2399 -36845.0586 310.4117 -239.4595 -234.5040 349518.0631 27.6571 27.8937 PRESSURE: 38778000 441.596 -165.688 195.897 -165.688 644.087 -44.1986 195.897 -44.1986 314.328 GPRESSURE: 38778000 561.568 -138.424 479.997 -265.565 634.939 98.3436 150.57 174.599 236.637 PRESSAVG: 38778000 25.9838 5.54807 -58.1242 5.54807 -77.8009 118.784 -58.1242 118.784 25.9355 GPRESSAVG: 38778000 26.6649 4.5808 -56.7423 6.25829 -78.674 118.447 -57.5688 121.517 26.2317 TIMING: 38778000 CPU: 731.91, 0.00932756/step Wall: 731.91, 0.00932756/step, 29.0761 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38778000 1883.6500 10495.8728 6927.5783 102.4243 -81610.9781 848.5686 0.0000 0.0000 24430.2012 -36922.6830 310.4622 -61352.8842 -36741.5636 310.6473 466.6704 477.7147 349588.8712 -8.6272 -8.5925 PRESSURE: 38778500 575.869 -43.9414 -357.284 -43.9414 326.195 6.62325 -357.284 6.62325 378.661 GPRESSURE: 38778500 578.226 -46.911 -373.053 140.201 298.387 53.8268 -87.582 70.964 435.198 PRESSAVG: 38778500 10.7015 -14.3627 -11.2561 -14.3627 -65.7597 28.6744 -11.2561 28.6744 -3.95888 GPRESSAVG: 38778500 12.0904 -14.2128 -12.3031 -13.3024 -65.1468 28.4925 -10.579 27.1774 -3.4302 TIMING: 38778500 CPU: 736.618, 0.00941741/step Wall: 736.618, 0.00941741/step, 29.3549 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38778500 1866.7372 10586.5159 6906.0788 83.5986 -81516.2648 648.5058 0.0000 0.0000 24280.9027 -37143.9258 308.5649 -61424.8285 -36971.9081 310.7478 426.9085 437.2702 349822.9811 -19.6724 -18.8289 LDB: ============= START OF LOAD BALANCING ============== 739.082 LDB: ============== END OF LOAD BALANCING =============== 739.082 LDB: =============== DONE WITH MIGRATION ================ 739.083 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 739.46 LDB: Largest compute 454 load 0.041899 is 12.8% of average load 0.328592 LDB: Average compute 0.011235 is 3.4% of average load 0.328592 LDB: TIME 739.462 LOAD: AVG 0.328592 MAX 0.361711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.39 MB LDB: TIME 739.465 LOAD: AVG 0.328592 MAX 0.361711 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: TIME 739.469 LOAD: AVG 0.328592 MAX 0.346458 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: ============== END OF LOAD BALANCING =============== 739.472 LDB: =============== DONE WITH MIGRATION ================ 739.474 Info: useSync: 1 useProxySync: 0 PRESSURE: 38779000 168.066 -104.821 -37.7976 -104.821 -182.478 36.7331 -37.7976 36.7331 -202.712 GPRESSURE: 38779000 175.118 -26.6468 -11.0403 15.1696 -194.311 -142.406 73.2682 162.203 -134.644 PRESSAVG: 38779000 3.78091 10.6525 -44.2239 10.6525 11.1696 67.2236 -44.2239 67.2236 -17.7827 GPRESSAVG: 38779000 0.975597 9.86272 -45.3386 11.6874 10.561 69.2402 -44.0311 67.7093 -16.5013 TIMING: 38779000 CPU: 741.283, 0.0093294/step Wall: 741.283, 0.0093294/step, 29.0792 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38779000 1979.6193 10466.7577 6923.9727 88.6977 -81704.6328 704.5906 0.0000 0.0000 24255.6301 -37285.3647 308.2437 -61540.9948 -37117.3562 309.9275 -72.3746 -51.2789 350203.4606 -0.9440 -1.6549 PRESSURE: 38779500 -344.988 28.2751 85.3579 28.2751 -429.237 64.6082 85.3579 64.6082 -240.205 GPRESSURE: 38779500 -242.629 -52.3932 88.3829 -38.0546 -187.67 241.569 41.2421 26.4454 -530.916 PRESSAVG: 38779500 -27.3713 29.6429 -22.9733 29.6429 21.7278 9.84624 -22.9733 9.84624 -27.2713 GPRESSAVG: 38779500 -27.6702 28.5076 -22.5453 30.3244 22.3018 11.5328 -23.5038 7.57198 -27.9727 TIMING: 38779500 CPU: 745.93, 0.00929342/step Wall: 745.93, 0.00929342/step, 28.9658 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38779500 1883.0803 10408.9138 6850.9316 84.1865 -81548.4323 655.3935 0.0000 0.0000 24476.8511 -37189.0756 311.0550 -61665.9267 -37011.5891 309.3614 -338.1435 -320.4049 350446.0734 -10.9716 -11.1137 WRITING COORDINATES TO DCD FILE AT STEP 38780000 WRITING COORDINATES TO RESTART FILE AT STEP 38780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38780000 -219.594 -164.523 100.181 -164.523 -151.006 -181.227 100.181 -181.227 -218.766 GPRESSURE: 38780000 -234.062 -163.179 -24.9258 -196.168 -157.132 -247.541 203.627 -164.788 -172.677 PRESSAVG: 38780000 -24.6921 5.79802 15.5128 5.79802 -16.5395 50.0856 15.5128 50.0856 -22.6312 GPRESSAVG: 38780000 -25.422 6.1535 14.7783 5.19999 -17.2908 48.8279 17.1585 49.4307 -21.402 TIMING: 38780000 CPU: 750.587, 0.00931443/step Wall: 750.587, 0.00931443/step, 29.03 hours remaining, 3709.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38780000 1896.8512 10530.9362 6922.3077 97.1470 -81251.9954 659.2499 0.0000 0.0000 24482.7220 -36662.7814 311.1296 -61145.5034 -36490.6923 310.8718 -196.4552 -187.9571 351245.1736 -21.2876 -21.3716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38780000 LDB: ============= START OF LOAD BALANCING ============== 753.977 LDB: ============== END OF LOAD BALANCING =============== 753.977 LDB: =============== DONE WITH MIGRATION ================ 753.978 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 754.348 LDB: Largest compute 1972 load 0.041017 is 12.5% of average load 0.327914 LDB: Average compute 0.011204 is 3.4% of average load 0.327914 LDB: TIME 754.352 LOAD: AVG 0.327914 MAX 0.356189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.39 MB LDB: TIME 754.353 LOAD: AVG 0.327914 MAX 0.356189 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: TIME 754.357 LOAD: AVG 0.327914 MAX 0.345683 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: ============== END OF LOAD BALANCING =============== 754.36 LDB: =============== DONE WITH MIGRATION ================ 754.362 Info: useSync: 1 useProxySync: 0 PRESSURE: 38780500 -405.146 132.271 128.869 132.271 -587.415 209.388 128.869 209.388 -77.7313 GPRESSURE: 38780500 -478.793 127.012 201.308 143.762 -603.947 156.877 187.945 225.57 -13.0316 PRESSAVG: 38780500 -31.4332 -23.8593 4.86279 -23.8593 39.8378 -7.44548 4.86279 -7.44548 -2.9379 GPRESSAVG: 38780500 -30.0154 -23.0366 4.73907 -25.8955 40.6741 -6.8964 3.97239 -8.93524 -4.53349 TIMING: 38780500 CPU: 755.262, 0.00935039/step Wall: 755.262, 0.00935039/step, 29.1407 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38780500 2026.8280 10450.8156 6851.1585 84.6879 -81290.6830 583.3207 0.0000 0.0000 24570.8519 -36723.0204 312.2496 -61293.8723 -36537.5710 311.4130 -356.7641 -365.2569 349951.4725 1.8222 2.0417 PRESSURE: 38781000 -9.25851 -5.8219 134.696 -5.8219 -566.04 47.6837 134.696 47.6837 367.079 GPRESSURE: 38781000 -126.511 -55.9153 254.517 105.285 -368.11 10.2619 238.956 221.281 412.483 PRESSAVG: 38781000 -3.26666 -10.9766 -27.3257 -10.9766 24.6968 11.0274 -27.3257 11.0274 -1.63803 GPRESSAVG: 38781000 -2.94262 -11.731 -27.0052 -11.3342 22.1456 11.3191 -26.4319 14.0093 -0.859525 TIMING: 38781000 CPU: 759.94, 0.00935586/step Wall: 759.94, 0.00935586/step, 29.1565 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38781000 1967.7616 10526.5376 6901.2405 90.7965 -81544.2006 747.3226 0.0000 0.0000 24393.4161 -36917.1258 309.9947 -61310.5418 -36732.1593 312.1585 -69.4066 -27.3792 350683.7253 6.5974 6.1145 PRESSURE: 38781500 643.087 -140.279 118.874 -140.279 743.75 -187.462 118.874 -187.462 300.381 GPRESSURE: 38781500 657.546 -14.0127 119.151 -65.9705 690.16 -214.036 -89.5608 -106.5 328.046 PRESSAVG: 38781500 11.4973 21.2133 -5.64524 21.2133 -27.768 27.1158 -5.64524 27.1158 11.1984 GPRESSAVG: 38781500 11.8752 21.7984 -5.83215 22.5115 -27.7499 26.8618 -3.61636 27.5289 10.7 TIMING: 38781500 CPU: 764.587, 0.00929366/step Wall: 764.587, 0.00929366/step, 28.9614 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38781500 1824.3002 10461.5392 6961.0453 85.3509 -81586.3456 796.7636 0.0000 0.0000 24538.1027 -36919.2437 311.8334 -61457.3464 -36741.1122 310.7562 562.4058 558.5838 349691.6735 -1.6908 -1.7249 LDB: ============= START OF LOAD BALANCING ============== 768.914 LDB: ============== END OF LOAD BALANCING =============== 768.914 LDB: =============== DONE WITH MIGRATION ================ 768.916 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 769.291 LDB: Largest compute 854 load 0.041552 is 12.6% of average load 0.329506 LDB: Average compute 0.011221 is 3.4% of average load 0.329506 LDB: TIME 769.294 LOAD: AVG 0.329506 MAX 0.353445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.39 MB LDB: TIME 769.296 LOAD: AVG 0.329506 MAX 0.353445 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: TIME 769.299 LOAD: AVG 0.329506 MAX 0.347376 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: ============== END OF LOAD BALANCING =============== 769.302 LDB: =============== DONE WITH MIGRATION ================ 769.304 Info: useSync: 1 useProxySync: 0 PRESSURE: 38782000 471.983 164.969 139.221 164.969 129.356 -24.3458 139.221 -24.3458 -42.7642 GPRESSURE: 38782000 503.731 143.179 119.887 167.608 113.761 -101.684 394.218 -56.1978 -32.815 PRESSAVG: 38782000 10.2933 17.9551 -12.9724 17.9551 2.12137 35.4361 -12.9724 35.4361 -16.8988 GPRESSAVG: 38782000 10.1646 16.1633 -13.9451 18.7984 1.67835 35.7407 -13.6862 35.6362 -17.347 TIMING: 38782000 CPU: 769.259, 0.0093444/step Wall: 769.259, 0.0093444/step, 29.1182 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38782000 1873.5840 10340.4289 6892.5169 81.8991 -81320.7946 668.1639 0.0000 0.0000 24339.2683 -37124.9334 309.3066 -61464.2017 -36944.0993 310.3690 186.1918 194.8922 351431.4143 -1.4947 -1.8347 PRESSURE: 38782500 52.3076 75.9135 -448.422 75.9135 71.6172 -184.329 -448.422 -184.329 -432.945 GPRESSURE: 38782500 156.154 43.7423 -371.039 142.086 59.7071 -167.387 -475.084 -213.688 -447.873 PRESSAVG: 38782500 26.7673 43.5233 -64.1687 43.5233 -25.5242 -18.6129 -64.1687 -18.6129 -11.4159 GPRESSAVG: 38782500 27.366 43.3418 -64.6858 41.54 -24.1245 -17.9818 -64.9795 -19.0106 -10.932 TIMING: 38782500 CPU: 773.943, 0.00936881/step Wall: 773.943, 0.00936881/step, 29.1929 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38782500 1928.1124 10401.6243 6915.0856 93.1296 -81279.9100 514.6975 0.0000 0.0000 24328.2033 -37099.0573 309.1660 -61427.2605 -36923.8710 310.0710 -103.0066 -77.3373 350697.0831 -3.3909 -2.5635 PRESSURE: 38783000 521.833 -31.7972 282.339 -31.7972 550.28 -51.5159 282.339 -51.5159 -153.505 GPRESSURE: 38783000 629.901 41.0593 117.218 104.605 515.702 -37.5358 265.804 -92.7026 -137.279 PRESSAVG: 38783000 18.4956 -15.9179 -86.7056 -15.9179 -10.5996 -75.1267 -86.7056 -75.1267 -3.52603 GPRESSAVG: 38783000 15.8923 -16.4305 -88.4056 -13.9556 -10.9883 -76.7688 -87.9216 -73.632 -4.10875 TIMING: 38783000 CPU: 778.672, 0.00945706/step Wall: 778.672, 0.00945706/step, 29.4666 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38783000 1883.8544 10396.3671 6929.3357 96.3955 -81297.2523 663.0946 0.0000 0.0000 24545.4878 -36782.7171 311.9273 -61328.2050 -36605.9365 309.8487 306.2028 336.1080 350154.3638 1.4567 0.2651 LDB: ============= START OF LOAD BALANCING ============== 783.946 LDB: ============== END OF LOAD BALANCING =============== 783.946 LDB: =============== DONE WITH MIGRATION ================ 783.948 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 784.321 LDB: Largest compute 1972 load 0.041887 is 12.8% of average load 0.327214 LDB: Average compute 0.011188 is 3.4% of average load 0.327214 LDB: TIME 784.325 LOAD: AVG 0.327214 MAX 0.35766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.39 MB LDB: TIME 784.327 LOAD: AVG 0.327214 MAX 0.35766 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: TIME 784.331 LOAD: AVG 0.327214 MAX 0.344999 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: ============== END OF LOAD BALANCING =============== 784.333 LDB: =============== DONE WITH MIGRATION ================ 784.336 Info: useSync: 1 useProxySync: 0 PRESSURE: 38783500 -23.02 327.714 207.163 327.714 32.1162 112.917 207.163 112.917 -268.435 GPRESSURE: 38783500 -112.094 326.342 59.1374 233.131 -18.1691 -68.5822 233.481 1.2494 -87.3191 PRESSAVG: 38783500 35.1638 14.8936 26.3687 14.8936 2.5556 -14.1966 26.3687 -14.1966 3.52306 GPRESSAVG: 38783500 33.4102 14.5668 26.444 12.8489 4.33984 -14.4371 27.6488 -14.0884 2.75491 TIMING: 38783500 CPU: 783.362, 0.00937985/step Wall: 783.362, 0.00937985/step, 29.2248 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38783500 1916.6771 10542.2228 6910.5548 78.9357 -81403.1499 774.5264 0.0000 0.0000 24237.6541 -36942.5788 308.0153 -61180.2329 -36781.4264 311.0620 -86.4463 -72.5273 351388.9854 13.7475 13.5017 PRESSURE: 38784000 -136.416 71.6707 65.4838 71.6707 -143.916 134.395 65.4838 134.395 381.515 GPRESSURE: 38784000 -130.372 145.384 42.274 50.1497 -131.057 44.0165 17.5352 102.907 425.527 PRESSAVG: 38784000 89.1464 1.00508 36.6324 1.00508 -30.3138 -18.7204 36.6324 -18.7204 -13.4124 GPRESSAVG: 38784000 90.6227 2.50243 36.9088 -2.38388 -30.3628 -19.9916 36.6797 -19.537 -11.3166 TIMING: 38784000 CPU: 788.014, 0.00930373/step Wall: 788.014, 0.00930373/step, 28.9863 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38784000 1881.3591 10381.4338 6875.7680 83.2494 -81869.1890 825.1305 0.0000 0.0000 24611.0714 -37211.1769 312.7607 -61822.2482 -37038.0109 311.3352 33.7275 54.6993 349307.2688 15.1401 16.3144 PRESSURE: 38784500 -110.963 -40.6408 75.2113 -40.6408 -588.865 150.021 75.2113 150.021 127.703 GPRESSURE: 38784500 -62.1215 -22.5396 41.8704 -49.853 -615.854 47.3398 85.4216 41.8289 141.609 PRESSAVG: 38784500 -24.8677 -40.8333 14.7279 -40.8333 58.0482 32.0774 14.7279 32.0774 6.72859 GPRESSAVG: 38784500 -25.2674 -40.4886 13.9486 -39.341 58.5956 32.0871 12.8454 32.4888 5.88591 TIMING: 38784500 CPU: 792.728, 0.00942817/step Wall: 792.728, 0.00942817/step, 29.3727 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38784500 1976.7674 10543.1028 6906.3469 105.6902 -81680.5292 826.6535 0.0000 0.0000 24392.0532 -36929.9152 309.9774 -61321.9685 -36750.1490 310.6445 -190.7084 -178.7889 350766.3270 13.3030 13.0714 LDB: ============= START OF LOAD BALANCING ============== 798.941 LDB: ============== END OF LOAD BALANCING =============== 798.941 LDB: =============== DONE WITH MIGRATION ================ 798.942 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 799.32 LDB: Largest compute 1338 load 0.041156 is 12.5% of average load 0.329475 LDB: Average compute 0.011238 is 3.4% of average load 0.329475 LDB: TIME 799.324 LOAD: AVG 0.329475 MAX 0.359017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.39 MB LDB: TIME 799.325 LOAD: AVG 0.329475 MAX 0.359017 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: TIME 799.329 LOAD: AVG 0.329475 MAX 0.347388 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: ============== END OF LOAD BALANCING =============== 799.332 LDB: =============== DONE WITH MIGRATION ================ 799.333 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38785000 WRITING COORDINATES TO RESTART FILE AT STEP 38785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38785000 -666.679 293.138 387.231 293.138 -83.8948 149.568 387.231 149.568 -149.513 GPRESSURE: 38785000 -521.797 446.265 155.767 306.807 -151.181 81.0388 380.151 178.942 -149.522 PRESSAVG: 38785000 55.7245 -1.40164 -20.9091 -1.40164 -4.96451 18.7871 -20.9091 18.7871 -9.04158 GPRESSAVG: 38785000 57.1239 -1.10753 -22.9123 0.509011 -6.8328 19.3595 -20.7813 19.0308 -10.2265 TIMING: 38785000 CPU: 797.496, 0.00953681/step Wall: 797.496, 0.00953681/step, 29.7098 hours remaining, 3709.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38785000 1891.0546 10490.7846 6888.6255 90.6295 -81170.0406 520.0608 0.0000 0.0000 24310.3743 -36978.5114 308.9394 -61288.8857 -36819.1436 310.5248 -300.0288 -274.1667 351186.6893 13.9061 13.3549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38785000 PRESSURE: 38785500 -42.1671 -13.2831 -58.277 -13.2831 196.914 13.1483 -58.277 13.1483 -431.071 GPRESSURE: 38785500 89.6726 30.0319 -159.019 -72.5658 82.766 -78.2461 -143.842 52.0911 -328.758 PRESSAVG: 38785500 -16.8087 24.0804 -10.169 24.0804 23.4041 21.4074 -10.169 21.4074 -0.923903 GPRESSAVG: 38785500 -16.0915 23.7065 -9.49214 21.6749 23.7512 19.9528 -9.61047 19.9887 0.502954 TIMING: 38785500 CPU: 802.154, 0.00931487/step Wall: 802.154, 0.00931486/step, 29.0171 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38785500 1898.4379 10610.1710 6928.3313 82.3350 -81223.5180 627.4975 0.0000 0.0000 24404.4912 -36672.2542 310.1354 -61076.7454 -36489.2656 312.1382 -92.1079 -52.1065 350560.3706 1.8905 2.7209 PRESSURE: 38786000 -2.60743 -225.121 -9.48033 -225.121 502.764 -533.615 -9.48033 -533.615 -324.044 GPRESSURE: 38786000 -25.7818 -78.9726 -43.4591 -115.231 470.671 -493.455 -110.397 -473.441 -241.313 PRESSAVG: 38786000 -53.0258 -20.8105 -31.7064 -20.8105 22.4886 20.701 -31.7064 20.701 26.0731 GPRESSAVG: 38786000 -52.9158 -19.8245 -31.3161 -18.2842 22.8075 22.1147 -32.8478 18.5245 26.46 TIMING: 38786000 CPU: 806.808, 0.00930754/step Wall: 806.808, 0.00930754/step, 28.993 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38786000 1904.5402 10536.0621 6927.6352 87.1957 -81581.1641 758.5109 0.0000 0.0000 24590.5653 -36776.6548 312.5001 -61367.2201 -36587.2424 311.4429 58.7040 67.8586 350213.0828 -1.4880 -1.2161 PRESSURE: 38786500 -42.0932 -445.768 -446.899 -445.768 215.755 223.235 -446.899 223.235 104.77 GPRESSURE: 38786500 -102.254 -363.226 -548.591 -400.125 364.45 267.845 -479.907 221.036 74.7782 PRESSAVG: 38786500 -83.6716 32.2495 63.6678 32.2495 92.0757 -50.1307 63.6678 -50.1307 20.1019 GPRESSAVG: 38786500 -81.9442 32.4201 62.8003 32.6318 93.673 -50.7402 64.2103 -51.18 20.2054 TIMING: 38786500 CPU: 811.5, 0.00938454/step Wall: 811.5, 0.00938453/step, 29.2315 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38786500 1897.4262 10506.8188 6930.5663 88.6537 -81506.6166 603.3260 0.0000 0.0000 24422.6274 -37057.1983 310.3659 -61479.8257 -36887.2005 311.1611 92.8105 112.3246 349377.5468 9.5020 10.6448 LDB: ============= START OF LOAD BALANCING ============== 813.963 LDB: ============== END OF LOAD BALANCING =============== 813.963 LDB: =============== DONE WITH MIGRATION ================ 813.964 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 814.338 LDB: Largest compute 1972 load 0.040174 is 12.2% of average load 0.329168 LDB: Average compute 0.011274 is 3.4% of average load 0.329168 LDB: TIME 814.341 LOAD: AVG 0.329168 MAX 0.363634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.39 MB LDB: TIME 814.343 LOAD: AVG 0.329168 MAX 0.363634 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: TIME 814.345 LOAD: AVG 0.329168 MAX 0.34675 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: ============== END OF LOAD BALANCING =============== 814.349 LDB: =============== DONE WITH MIGRATION ================ 814.351 Info: useSync: 1 useProxySync: 0 PRESSURE: 38787000 -63.9615 29.9653 -17.7977 29.9653 189.437 -125.605 -17.7977 -125.605 244.955 GPRESSURE: 38787000 57.7954 -57.5415 27.1493 -20.4546 120.724 -92.3362 -35.7092 -70.832 245.227 PRESSAVG: 38787000 -23.9721 -25.7135 54.7739 -25.7135 85.3466 -39.2236 54.7739 -39.2236 4.59198 GPRESSAVG: 38787000 -24.6653 -26.3982 55.4539 -26.1549 84.0193 -38.9063 54.0428 -38.2618 5.86893 TIMING: 38787000 CPU: 816.158, 0.00931583/step Wall: 816.158, 0.00931583/step, 29.0162 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38787000 1904.5396 10489.9861 6920.8750 91.9846 -81417.5768 655.8473 0.0000 0.0000 24276.7867 -37077.5574 308.5126 -61354.3441 -36903.8543 310.9787 123.4766 141.2489 349403.5774 21.9888 21.7410 PRESSURE: 38787500 54.1171 373.96 345.598 373.96 -132.219 125.73 345.598 125.73 -45.1519 GPRESSURE: 38787500 111.272 419.859 238.468 362.8 -165.123 191.21 256.479 76.5176 63.0226 PRESSAVG: 38787500 -50.7705 -21.3427 57.2774 -21.3427 74.4509 -3.96401 57.2774 -3.96401 -5.08658 GPRESSAVG: 38787500 -50.2402 -21.1929 55.431 -22.1029 74.1877 -5.92228 55.3946 -3.51767 -4.20696 TIMING: 38787500 CPU: 820.817, 0.00931932/step Wall: 820.817, 0.00931932/step, 29.0258 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38787500 1849.8947 10372.9089 6958.2815 94.8329 -81266.7551 620.5143 0.0000 0.0000 24361.5222 -37008.8007 309.5894 -61370.3229 -36833.9334 309.8695 -41.0845 3.0572 351059.2987 6.1980 6.5802 PRESSURE: 38788000 114.751 139.199 -108.492 139.199 -707.424 16.1323 -108.492 16.1323 -721.748 GPRESSURE: 38788000 48.3438 107.535 2.36304 222.231 -658.225 167.426 73.0022 111.014 -667.622 PRESSAVG: 38788000 -62.2345 21.93 -11.4282 21.93 23.3713 -33.3843 -11.4282 -33.3843 -4.82559 GPRESSAVG: 38788000 -60.524 23.3392 -9.34808 21.4638 24.2148 -32.6422 -11.015 -31.7621 -4.69914 TIMING: 38788000 CPU: 825.474, 0.00931252/step Wall: 825.474, 0.00931252/step, 29.0033 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38788000 1892.2238 10612.7971 6928.2898 91.9087 -81237.3114 527.5934 0.0000 0.0000 24463.9932 -36720.5054 310.8916 -61184.4986 -36546.7187 309.8887 -438.1403 -425.8345 351829.9444 -14.5630 -13.6695 LDB: ============= START OF LOAD BALANCING ============== 828.862 LDB: ============== END OF LOAD BALANCING =============== 828.863 LDB: =============== DONE WITH MIGRATION ================ 828.864 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 829.235 LDB: Largest compute 732 load 0.040214 is 12.3% of average load 0.327549 LDB: Average compute 0.011191 is 3.4% of average load 0.327549 LDB: TIME 829.237 LOAD: AVG 0.327549 MAX 0.35578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.39 MB LDB: TIME 829.24 LOAD: AVG 0.327549 MAX 0.35578 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: TIME 829.242 LOAD: AVG 0.327549 MAX 0.345035 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: ============== END OF LOAD BALANCING =============== 829.245 LDB: =============== DONE WITH MIGRATION ================ 829.248 Info: useSync: 1 useProxySync: 0 PRESSURE: 38788500 66.5871 -100.145 89.0083 -100.145 -462.53 231.494 89.0083 231.494 153.212 GPRESSURE: 38788500 26.1276 -83.1283 253.073 26.1578 -351.353 339.323 -83.9325 62.1964 174.327 PRESSAVG: 38788500 -40.2416 12.3103 -2.90322 12.3103 49.3568 -20.5898 -2.90322 -20.5898 -22.7559 GPRESSAVG: 38788500 -39.9508 13.5022 -4.44648 12.8908 49.1248 -20.2199 -4.23184 -21.7233 -25.1164 TIMING: 38788500 CPU: 830.137, 0.00932584/step Wall: 830.137, 0.00932584/step, 29.0435 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38788500 1954.4369 10388.5868 6896.8009 80.5674 -81533.9693 719.0174 0.0000 0.0000 24564.7592 -36929.8006 312.1722 -61494.5598 -36751.3912 311.1974 -80.9102 -50.2995 350865.7094 -4.5469 -5.3141 PRESSURE: 38789000 -367.481 -123.489 -28.8343 -123.489 224.766 44.9157 -28.8343 44.9157 341.671 GPRESSURE: 38789000 -299.444 -62.3847 -118.5 -174.488 147.254 -37.5596 -201.523 35.5618 416.254 PRESSAVG: 38789000 -47.8648 -25.2124 -45.9698 -25.2124 90.6587 5.95592 -45.9698 5.95592 -9.60284 GPRESSAVG: 38789000 -49.8861 -27.2368 -47.1379 -24.6537 89.6336 4.82612 -45.4216 5.38709 -8.86373 TIMING: 38789000 CPU: 834.817, 0.00936065/step Wall: 834.817, 0.00936065/step, 29.1506 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38789000 1914.1799 10217.4961 6936.0446 85.3535 -81478.8683 719.3167 0.0000 0.0000 24452.3469 -37154.1306 310.7436 -61606.4775 -36975.0097 310.3245 66.3185 88.0215 350911.7122 11.0637 10.2946 PRESSURE: 38789500 -838.566 -55.2315 -47.7128 -55.2315 -244.123 -44.6325 -47.7128 -44.6325 493.758 GPRESSURE: 38789500 -624.358 -197.454 -178.199 -55.3394 -297.91 -155.445 62.3399 -91.3366 407.092 PRESSAVG: 38789500 -23.024 -5.16916 65.5805 -5.16916 3.70632 40.7477 65.5805 40.7477 1.14262 GPRESSAVG: 38789500 -19.6736 -6.64259 66.0407 -7.17308 2.8654 38.5536 68.3083 42.173 -0.962326 TIMING: 38789500 CPU: 839.47, 0.00930725/step Wall: 839.47, 0.00930725/step, 28.983 hours remaining, 3709.394531 MB of memory in use. ENERGY: 38789500 1944.0389 10392.1176 6905.0276 89.3207 -81286.1201 640.8183 0.0000 0.0000 24450.3023 -36864.4947 310.7176 -61314.7970 -36681.9235 310.5538 -196.3105 -171.7252 351474.8144 -6.0584 -5.9235 LDB: ============= START OF LOAD BALANCING ============== 843.808 LDB: ============== END OF LOAD BALANCING =============== 843.808 LDB: =============== DONE WITH MIGRATION ================ 843.809 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 844.185 LDB: Largest compute 1972 load 0.038727 is 11.8% of average load 0.328557 LDB: Average compute 0.011234 is 3.4% of average load 0.328557 LDB: TIME 844.188 LOAD: AVG 0.328557 MAX 0.360631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3709.39 MB LDB: TIME 844.19 LOAD: AVG 0.328557 MAX 0.360631 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: TIME 844.194 LOAD: AVG 0.328557 MAX 0.346138 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3709.39 MB LDB: ============== END OF LOAD BALANCING =============== 844.197 LDB: =============== DONE WITH MIGRATION ================ 844.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38790000 WRITING COORDINATES TO RESTART FILE AT STEP 38790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38790000 -2.24188 202.88 -142.424 202.88 -493.714 -6.25363 -142.424 -6.25363 -126.717 GPRESSURE: 38790000 -120.619 87.0648 -204.203 180.076 -414.504 -54.5154 -280.245 -50.2732 -15.6976 PRESSAVG: 38790000 16.2019 9.65187 20.1033 9.65187 52.6305 -64.3291 20.1033 -64.3291 45.6747 GPRESSAVG: 38790000 14.6843 8.98618 19.6059 9.40779 51.473 -65.297 19.4945 -64.3579 47.1589 TIMING: 38790000 CPU: 844.161, 0.00938127/step Wall: 844.161, 0.00938127/step, 29.2122 hours remaining, 3715.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38790000 1919.8440 10411.6683 6882.7136 95.8539 -81371.7300 667.9267 0.0000 0.0000 24490.2461 -36903.4773 311.2252 -61393.7234 -36724.9741 311.4428 -207.5576 -183.6070 350969.6869 38.1691 37.7721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38790000 PRESSURE: 38790500 246.1 -142.861 -243.342 -142.861 -535.897 97.528 -243.342 97.528 -533.921 GPRESSURE: 38790500 134.523 -114.545 -83.1511 -93.7806 -318.129 139.611 -150.808 -73.0236 -521.228 PRESSAVG: 38790500 28.7302 58.4913 55.7817 58.4913 -41.0401 -106.972 55.7817 -106.972 -23.4801 GPRESSAVG: 38790500 28.819 58.6993 55.9279 58.2441 -40.5062 -106.191 56.2459 -108.105 -22.2893 TIMING: 38790500 CPU: 848.886, 0.00945003/step Wall: 848.886, 0.00945003/step, 29.425 hours remaining, 3715.394531 MB of memory in use. ENERGY: 38790500 1964.0920 10422.9114 6852.6362 95.0608 -81175.1754 682.9446 0.0000 0.0000 24094.2710 -37063.2595 306.1931 -61157.5304 -36897.4237 309.7245 -274.5728 -234.9448 351217.5304 -11.9300 -11.3255 PRESSURE: 38791000 252.937 -278.138 -141.031 -278.138 138.907 -233.201 -141.031 -233.201 239.292 GPRESSURE: 38791000 234.162 -264.952 -114.353 -258.05 96.9357 -279.391 -85.9466 -240.688 306.536 PRESSAVG: 38791000 73.1413 13.681 79.703 13.681 -44.8748 -6.37799 79.703 -6.37799 1.48207 GPRESSAVG: 38791000 72.7376 13.35 78.9952 14.8098 -42.5384 -6.69098 80.0814 -3.71437 1.94701 TIMING: 38791000 CPU: 853.574, 0.00937509/step Wall: 853.574, 0.00937509/step, 29.1904 hours remaining, 3715.394531 MB of memory in use. ENERGY: 38791000 1890.6350 10488.2516 6892.7796 91.5611 -81803.8491 1016.1400 0.0000 0.0000 24341.6477 -37082.8340 309.3368 -61424.4817 -36916.7002 309.4875 210.3786 212.5446 351172.7297 9.9162 10.7154 LDB: ============= START OF LOAD BALANCING ============== 858.841 LDB: ============== END OF LOAD BALANCING =============== 858.841 LDB: =============== DONE WITH MIGRATION ================ 858.842 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 859.22 LDB: Largest compute 3083 load 0.040036 is 12.2% of average load 0.329175 LDB: Average compute 0.011205 is 3.4% of average load 0.329175 LDB: TIME 859.222 LOAD: AVG 0.329175 MAX 0.358711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3715.39 MB LDB: TIME 859.225 LOAD: AVG 0.329175 MAX 0.358711 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3715.39 MB LDB: TIME 859.228 LOAD: AVG 0.329175 MAX 0.346934 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3715.39 MB LDB: ============== END OF LOAD BALANCING =============== 859.23 LDB: =============== DONE WITH MIGRATION ================ 859.233 Info: useSync: 1 useProxySync: 0 PRESSURE: 38791500 -88.8009 221.772 142.953 221.772 -177.824 145.324 142.953 145.324 33.7499 GPRESSURE: 38791500 -216.654 188.144 211.279 176.729 -61.4275 267.045 87.382 -39.9183 13.767 PRESSAVG: 38791500 44.3919 -8.57048 63.2121 -8.57048 -27.9695 -61.69 63.2121 -61.69 -16.515 GPRESSAVG: 38791500 44.4573 -8.90129 65.4172 -9.43197 -28.6999 -60.5198 61.9617 -63.5239 -16.0981 TIMING: 38791500 CPU: 858.26, 0.00937216/step Wall: 858.26, 0.00937216/step, 29.18 hours remaining, 3721.394531 MB of memory in use. ENERGY: 38791500 1922.1515 10436.6700 6867.0341 79.0296 -81518.0574 706.5429 0.0000 0.0000 24480.8095 -37025.8197 311.1053 -61506.6292 -36842.1782 309.8406 -77.6252 -88.1049 351413.4262 -0.0309 -0.1136 PRESSURE: 38792000 -271.497 -122.443 -107.896 -122.443 229.149 -447.649 -107.896 -447.649 -497.043 GPRESSURE: 38792000 -115.346 -150.224 42.246 -171.431 218.262 -415.872 -111.16 -424.883 -521.786 PRESSAVG: 38792000 -29.063 -8.13711 -5.54257 -8.13711 6.79708 -36.4792 -5.54257 -36.4792 23.6135 GPRESSAVG: 38792000 -29.5326 -8.49355 -2.07396 -9.2575 7.86825 -35.7413 -7.55872 -35.7819 22.0695 TIMING: 38792000 CPU: 862.907, 0.00929509/step Wall: 862.907, 0.00929509/step, 28.9387 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38792000 1908.4165 10551.5300 6939.4422 93.4552 -81516.5697 685.4165 0.0000 0.0000 24370.8799 -36967.4293 309.7083 -61338.3092 -36796.8931 310.2296 -179.7971 -139.6233 350099.7569 0.4492 0.1351 PRESSURE: 38792500 -622.092 -511.417 476.276 -511.417 -992.913 -13.577 476.276 -13.577 -293.576 GPRESSURE: 38792500 -773.218 -653.707 358.089 -541.369 -852.6 108.96 370.396 -6.87324 -205.855 PRESSAVG: 38792500 25.1729 18.4478 24.301 18.4478 -0.777531 -12.9518 24.301 -12.9518 -7.67669 GPRESSAVG: 38792500 25.763 18.0916 22.2367 18.9933 -0.431734 -11.9236 27.1783 -12.9308 -8.61208 TIMING: 38792500 CPU: 867.599, 0.00938345/step Wall: 867.599, 0.00938346/step, 29.2125 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38792500 1876.3107 10341.7478 6884.4940 95.9951 -80965.3672 224.2705 0.0000 0.0000 24534.5352 -37008.0139 311.7881 -61542.5491 -36834.1986 311.0523 -636.1935 -610.5579 350761.5653 5.5729 5.5731 LDB: ============= START OF LOAD BALANCING ============== 873.819 LDB: ============== END OF LOAD BALANCING =============== 873.819 LDB: =============== DONE WITH MIGRATION ================ 873.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 874.197 LDB: Largest compute 1972 load 0.041748 is 12.7% of average load 0.328996 LDB: Average compute 0.011213 is 3.4% of average load 0.328996 LDB: TIME 874.201 LOAD: AVG 0.328996 MAX 0.357781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 874.202 LOAD: AVG 0.328996 MAX 0.357781 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 874.205 LOAD: AVG 0.328996 MAX 0.346753 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 874.208 LDB: =============== DONE WITH MIGRATION ================ 874.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 38793000 -224.891 193.37 -19.7493 193.37 -842.48 -27.6363 -19.7493 -27.6363 427.774 GPRESSURE: 38793000 -273.52 211.26 29.3057 116.118 -752.752 11.4039 -117.809 71.9455 367.284 PRESSAVG: 38793000 -23.0561 -17.3274 4.21406 -17.3274 -38.4111 -37.9287 4.21406 -37.9287 14.6466 GPRESSAVG: 38793000 -22.9099 -17.4822 4.69767 -16.3996 -39.4771 -37.9376 2.48405 -36.239 15.2343 TIMING: 38793000 CPU: 872.311, 0.00942395/step Wall: 872.311, 0.00942395/step, 29.3373 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38793000 1896.9860 10464.3448 6933.2463 84.1117 -81170.1734 584.8334 0.0000 0.0000 24366.7391 -36839.9120 309.6557 -61206.6511 -36662.2292 310.7848 -213.1992 -219.6626 351292.8611 -15.6069 -15.7176 PRESSURE: 38793500 -343.087 262.659 15.8526 262.659 3.19492 -136.956 15.8526 -136.956 288.784 GPRESSURE: 38793500 -316.085 138.425 258.031 302.324 -8.6394 -30.6002 -39.4161 -60.2107 283.576 PRESSAVG: 38793500 -4.45053 -50.6676 44.9832 -50.6676 -30.927 -13.5666 44.9832 -13.5666 -26.6367 GPRESSAVG: 38793500 -3.02186 -51.3102 44.3384 -49.9341 -30.961 -12.0585 43.9591 -12.6998 -26.3124 TIMING: 38793500 CPU: 876.984, 0.00934586/step Wall: 876.984, 0.00934586/step, 29.0929 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38793500 1896.7812 10443.5971 6925.8909 84.2504 -81213.1733 520.0783 0.0000 0.0000 24468.4260 -36874.1492 310.9479 -61342.5753 -36687.8908 311.3851 -17.0359 -13.7162 351838.0382 -20.6714 -20.0984 PRESSURE: 38794000 1008.28 268.944 284.599 268.944 455.791 76.8134 284.599 76.8134 321.536 GPRESSURE: 38794000 954.028 422.517 144.865 101.331 500.499 118.135 116.239 -161.917 348.756 PRESSAVG: 38794000 10.0072 -28.1772 13.2603 -28.1772 32.0018 13.6115 13.2603 13.6115 33.2946 GPRESSAVG: 38794000 10.2793 -28.6483 13.4717 -28.4034 30.2517 13.0978 13.7964 14.5346 33.514 TIMING: 38794000 CPU: 881.674, 0.00938099/step Wall: 881.674, 0.00938099/step, 29.2009 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38794000 1901.5100 10501.7824 6891.0897 97.0483 -81461.6973 978.9726 0.0000 0.0000 24286.0810 -36805.2133 308.6307 -61091.2943 -36624.6916 311.0657 595.2025 601.0943 351405.0272 25.1012 24.6817 PRESSURE: 38794500 -48.0731 111.716 -34.5786 111.716 -23.4653 213.923 -34.5786 213.923 -224.832 GPRESSURE: 38794500 -16.2037 236.024 59.8861 170.541 47.0756 200.128 -154.814 293.831 -253.461 PRESSAVG: 38794500 -11.2813 42.8139 12.4318 42.8139 3.54848 34.9751 12.4318 34.9751 26.5229 GPRESSAVG: 38794500 -11.2811 41.4499 11.8602 42.1455 5.68435 35.5503 12.3335 34.4722 27.119 TIMING: 38794500 CPU: 886.347, 0.00934428/step Wall: 886.347, 0.00934428/step, 29.0854 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38794500 1902.0825 10464.6533 6907.9505 104.4223 -81648.4001 792.7582 0.0000 0.0000 24424.6768 -37051.8566 310.3920 -61476.5334 -36879.4359 310.7938 -98.7903 -74.1962 351167.6539 6.2634 7.1741 LDB: ============= START OF LOAD BALANCING ============== 888.808 LDB: ============== END OF LOAD BALANCING =============== 888.808 LDB: =============== DONE WITH MIGRATION ================ 888.809 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 889.188 LDB: Largest compute 166 load 0.039817 is 12.1% of average load 0.328399 LDB: Average compute 0.011192 is 3.4% of average load 0.328399 LDB: TIME 889.19 LOAD: AVG 0.328399 MAX 0.361401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 889.193 LOAD: AVG 0.328399 MAX 0.361401 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 889.197 LOAD: AVG 0.328399 MAX 0.346154 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 889.2 LDB: =============== DONE WITH MIGRATION ================ 889.201 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38795000 WRITING COORDINATES TO RESTART FILE AT STEP 38795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38795000 111.233 414.946 27.0655 414.946 80.3798 -369.838 27.0655 -369.838 -994.902 GPRESSURE: 38795000 74.7745 331.867 -1.00584 464.426 179.376 -373.849 -15.6348 -127.467 -974.644 PRESSAVG: 38795000 65.9962 5.09635 36.9531 5.09635 -39.3899 -23.961 36.9531 -23.961 30.4048 GPRESSAVG: 38795000 65.9494 5.85832 37.0948 2.9851 -37.3166 -25.5602 36.3153 -23.0239 31.0844 TIMING: 38795000 CPU: 891.07, 0.00944611/step Wall: 891.07, 0.00944611/step, 29.401 hours remaining, 3727.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38795000 1951.1978 10434.0994 6841.4920 83.4865 -81636.2834 640.6240 0.0000 0.0000 24554.1209 -37131.2627 312.0370 -61685.3837 -36957.8504 310.1766 -267.7632 -240.1643 349402.1872 19.0037 19.9058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38795000 PRESSURE: 38795500 -172.963 -150.336 -476.723 -150.336 142.443 138.998 -476.723 138.998 -351.547 GPRESSURE: 38795500 -157.354 -87.3387 -454.602 -252.629 240.486 110.951 -300.177 16.8689 -380.808 PRESSAVG: 38795500 7.65277 5.81917 0.375572 5.81917 0.150051 22.7028 0.375572 22.7028 -8.31733 GPRESSAVG: 38795500 8.3298 3.41577 1.74348 7.91546 0.920094 22.6172 0.166625 22.3272 -8.02586 TIMING: 38795500 CPU: 895.786, 0.00943353/step Wall: 895.786, 0.00943353/step, 29.3605 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38795500 1944.7957 10402.8065 6874.7277 74.7198 -81380.6289 642.0929 0.0000 0.0000 24471.8231 -36969.6633 310.9911 -61441.4864 -36794.0983 310.9276 -127.3557 -99.2254 351348.2097 -0.1715 0.4080 PRESSURE: 38796000 515.622 39.6434 6.46939 39.6434 193.829 -345.904 6.46939 -345.904 -50.3461 GPRESSURE: 38796000 586.025 42.5628 -37.2275 157.325 150.649 -385.601 77.9055 -428.395 -36.0364 PRESSAVG: 38796000 24.7376 -40.1811 -32.7085 -40.1811 -50.8328 20.7624 -32.7085 20.7624 -12.4201 GPRESSAVG: 38796000 24.273 -39.6486 -33.6415 -41.7582 -51.3582 20.8379 -30.1813 20.0483 -11.6107 TIMING: 38796000 CPU: 900.485, 0.00939742/step Wall: 900.485, 0.00939742/step, 29.2469 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38796000 1930.4158 10445.9257 6800.4046 91.5566 -81544.8650 661.9894 0.0000 0.0000 24659.1293 -36955.4434 313.3714 -61614.5728 -36774.2592 310.1918 219.7016 233.5457 350184.9489 -12.8384 -12.8986 LDB: ============= START OF LOAD BALANCING ============== 903.892 LDB: ============== END OF LOAD BALANCING =============== 903.892 LDB: =============== DONE WITH MIGRATION ================ 903.893 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 904.268 LDB: Largest compute 1338 load 0.040540 is 12.3% of average load 0.328711 LDB: Average compute 0.011216 is 3.4% of average load 0.328711 LDB: TIME 904.272 LOAD: AVG 0.328711 MAX 0.362405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 904.273 LOAD: AVG 0.328711 MAX 0.362405 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 904.277 LOAD: AVG 0.328711 MAX 0.346572 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 904.28 LDB: =============== DONE WITH MIGRATION ================ 904.281 Info: useSync: 1 useProxySync: 0 PRESSURE: 38796500 94.362 218.531 141.824 218.531 164.099 466.628 141.824 466.628 178.667 GPRESSURE: 38796500 136.363 117.109 212.132 268.548 271.59 395.056 139.281 388.312 106.586 PRESSAVG: 38796500 40.6488 -33.7998 9.29893 -33.7998 -62.6219 17.4785 9.29893 17.4785 -28.1593 GPRESSAVG: 38796500 38.7806 -34.4545 11.122 -31.6544 -62.6123 17.9211 9.21359 18.3105 -27.4519 TIMING: 38796500 CPU: 905.184, 0.00939756/step Wall: 905.184, 0.00939756/step, 29.246 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38796500 1862.8153 10420.2920 6892.1261 80.0952 -81527.8998 688.6624 0.0000 0.0000 24528.5815 -37055.3273 311.7124 -61583.9088 -36875.3397 310.3851 145.7093 171.5133 350411.9224 -16.7108 -17.0946 PRESSURE: 38797000 21.6369 -262.631 56.257 -262.631 614.585 20.0895 56.257 20.0895 514.722 GPRESSURE: 38797000 287.982 -253.189 87.7832 -131.555 510.756 83.3282 -47.4261 -82.5553 490.023 PRESSAVG: 38797000 37.3187 -8.12662 41.5415 -8.12662 -6.26377 21.9755 41.5415 21.9755 13.7275 GPRESSAVG: 38797000 36.0226 -7.93325 40.1677 -6.98065 -5.08254 20.6751 42.7639 21.4393 13.0513 TIMING: 38797000 CPU: 909.876, 0.00938331/step Wall: 909.876, 0.00938331/step, 29.2003 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38797000 1934.4912 10429.0995 6912.0840 100.0450 -81641.4199 863.8321 0.0000 0.0000 24532.5217 -36869.3464 311.7625 -61401.8680 -36695.1151 310.9040 383.6480 429.5870 350339.6759 14.9275 14.6638 PRESSURE: 38797500 112.483 -6.12512 316.083 -6.12512 -262.515 -34.9788 316.083 -34.9788 -322.127 GPRESSURE: 38797500 -20.6989 -241.547 217.049 -16.5106 -157.588 -63.8014 259.385 76.3339 -254.801 PRESSAVG: 38797500 28.1693 -33.489 -30.5189 -33.489 40.2293 8.23706 -30.5189 8.23706 0.337563 GPRESSAVG: 38797500 26.245 -33.0213 -29.3619 -34.9027 39.9168 7.79813 -30.2822 8.7722 1.11595 TIMING: 38797500 CPU: 914.58, 0.00940934/step Wall: 914.58, 0.00940934/step, 29.28 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38797500 1959.5218 10404.3215 6905.9946 80.9794 -81352.3187 610.9898 0.0000 0.0000 24291.8532 -37098.6585 308.7040 -61390.5116 -36924.3594 310.5718 -157.3864 -144.3624 350129.7430 22.9120 22.4259 LDB: ============= START OF LOAD BALANCING ============== 918.93 LDB: ============== END OF LOAD BALANCING =============== 918.93 LDB: =============== DONE WITH MIGRATION ================ 918.932 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 919.308 LDB: Largest compute 3020 load 0.042108 is 12.8% of average load 0.328167 LDB: Average compute 0.011201 is 3.4% of average load 0.328167 LDB: TIME 919.311 LOAD: AVG 0.328167 MAX 0.352695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 919.313 LOAD: AVG 0.328167 MAX 0.352695 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 919.316 LOAD: AVG 0.328167 MAX 0.345972 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 919.318 LDB: =============== DONE WITH MIGRATION ================ 919.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 38798000 349.446 17.7776 -59.4578 17.7776 384.525 -155.127 -59.4578 -155.127 467.234 GPRESSURE: 38798000 427.225 176.268 -110.872 13.8219 347.45 -98.2841 -92.5507 -4.00839 487.646 PRESSAVG: 38798000 17.3069 -21.1561 0.203486 -21.1561 -9.41621 8.32373 0.203486 8.32373 -27.7254 GPRESSAVG: 38798000 17.6812 -21.2681 0.68098 -21.8931 -10.7702 8.52526 0.407762 7.00379 -27.1198 TIMING: 38798000 CPU: 919.297, 0.00943394/step Wall: 919.297, 0.00943395/step, 29.3553 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38798000 1856.3972 10389.4932 6908.2938 95.2196 -81874.0096 818.4405 0.0000 0.0000 24194.5695 -37611.5958 307.4677 -61806.1653 -37443.9762 308.4984 400.4018 420.7737 350615.8736 -6.6116 -6.7363 PRESSURE: 38798500 335.644 149.51 175.172 149.51 504.779 116.272 175.172 116.272 419.458 GPRESSURE: 38798500 420.54 84.4244 102.697 -11.2566 441.492 122.027 351.782 326.511 437.073 PRESSAVG: 38798500 6.12845 -48.7988 -6.55853 -48.7988 67.281 23.536 -6.55853 23.536 16.9501 GPRESSAVG: 38798500 8.91204 -48.3049 -7.39799 -48.3724 66.4993 22.2208 -7.36749 24.687 15.5217 TIMING: 38798500 CPU: 924.038, 0.00948241/step Wall: 924.038, 0.00948241/step, 29.5048 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38798500 1911.1200 10459.6113 6933.3976 76.7674 -81904.8080 854.0581 0.0000 0.0000 24398.8846 -37270.9690 310.0642 -61669.8536 -37104.6875 308.4131 419.9602 433.0348 349624.1607 30.1199 30.3110 PRESSURE: 38799000 72.9033 -391.017 -59.1736 -391.017 -437.606 -335.67 -59.1736 -335.67 15.6982 GPRESSURE: 38799000 23.0865 -127.355 -0.593681 -229.171 -351.907 -282.109 19.8816 -409.596 74.8535 PRESSAVG: 38799000 59.7988 -50.0588 26.5952 -50.0588 -27.9691 37.0443 26.5952 37.0443 -17.3992 GPRESSAVG: 38799000 57.8454 -47.8893 26.609 -49.3078 -29.8188 38.0388 25.3174 36.4963 -15.2976 TIMING: 38799000 CPU: 928.737, 0.00939783/step Wall: 928.737, 0.00939783/step, 29.2403 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38799000 1927.3907 10415.7160 6924.4542 94.0437 -81427.7956 496.9381 0.0000 0.0000 24322.7185 -37246.5344 309.0963 -61569.2528 -37066.5373 308.8542 -116.3350 -84.6558 348971.3714 4.8102 4.2430 LDB: ============= START OF LOAD BALANCING ============== 934.006 LDB: ============== END OF LOAD BALANCING =============== 934.006 LDB: =============== DONE WITH MIGRATION ================ 934.008 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 934.385 LDB: Largest compute 798 load 0.041453 is 12.5% of average load 0.330522 LDB: Average compute 0.011261 is 3.4% of average load 0.330522 LDB: TIME 934.388 LOAD: AVG 0.330522 MAX 0.369514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 934.39 LOAD: AVG 0.330522 MAX 0.369514 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 934.392 LOAD: AVG 0.330522 MAX 0.34824 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 934.395 LDB: =============== DONE WITH MIGRATION ================ 934.397 Info: useSync: 1 useProxySync: 0 PRESSURE: 38799500 -30.3258 194.263 -168.278 194.263 -11.0327 -325.38 -168.278 -325.38 124.902 GPRESSURE: 38799500 46.7929 201.751 -274 318.761 68.1669 -406.311 8.39287 -93.9305 4.68228 PRESSAVG: 38799500 42.3539 11.2835 20.0069 11.2835 24.7597 30.9762 20.0069 30.9762 15.5882 GPRESSAVG: 38799500 42.5055 9.17096 19.3893 13.3821 25.7108 31.1635 22.1237 31.0316 16.3082 TIMING: 38799500 CPU: 933.425, 0.00937471/step Wall: 933.425, 0.00937471/step, 29.1671 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38799500 1921.1127 10398.5148 6916.3256 95.0662 -81699.5195 760.1807 0.0000 0.0000 24291.9460 -37316.3734 308.7052 -61608.3194 -37139.2360 308.8385 27.8478 39.8807 349464.2082 27.5673 28.1748 WRITING COORDINATES TO DCD FILE AT STEP 38800000 WRITING COORDINATES TO RESTART FILE AT STEP 38800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38800000 -442.4 -149.347 -142.189 -149.347 -347.312 -21.3857 -142.189 -21.3857 -691.025 GPRESSURE: 38800000 -530.078 -281.683 -254.591 -101.713 -408.621 74.4164 133.616 -66.0713 -488.919 PRESSAVG: 38800000 -41.8542 -32.261 -47.1416 -32.261 0.0327746 -10.7752 -47.1416 -10.7752 26.3058 GPRESSAVG: 38800000 -40.6684 -32.7778 -45.8851 -34.8586 0.433316 -10.3972 -46.7645 -10.7091 25.6864 TIMING: 38800000 CPU: 938.099, 0.00934896/step Wall: 938.099, 0.00934896/step, 29.0857 hours remaining, 3727.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38800000 1945.9750 10503.3789 6909.4254 90.7767 -81580.5142 764.4331 0.0000 0.0000 24294.9016 -37071.6234 308.7428 -61366.5250 -36889.4799 309.5553 -493.5792 -475.8727 350719.5208 -5.1719 -4.8496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38800000 PRESSURE: 38800500 226.539 -98.3832 -344.231 -98.3832 572.07 183.975 -344.231 183.975 362.68 GPRESSURE: 38800500 223.065 -347.795 -381.287 -223.895 649.356 140.998 -343.05 154.127 368.68 PRESSAVG: 38800500 20.5764 -57.0006 -52.2403 -57.0006 46.8538 -11.7202 -52.2403 -11.7202 -3.48895 GPRESSAVG: 38800500 20.0311 -57.7916 -51.3421 -57.4514 47.6735 -12.1286 -53.6978 -11.4222 -2.53566 TIMING: 38800500 CPU: 942.764, 0.00932882/step Wall: 942.764, 0.00932882/step, 29.0217 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38800500 1927.6578 10545.3184 6891.8784 88.2633 -81491.6070 775.6788 0.0000 0.0000 24422.0518 -36840.7585 310.3586 -61262.8103 -36664.3130 311.5014 387.0964 413.7002 350179.0314 21.3138 21.7230 LDB: ============= START OF LOAD BALANCING ============== 948.954 LDB: ============== END OF LOAD BALANCING =============== 948.954 LDB: =============== DONE WITH MIGRATION ================ 948.955 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 949.33 LDB: Largest compute 798 load 0.040213 is 12.2% of average load 0.328703 LDB: Average compute 0.011220 is 3.4% of average load 0.328703 LDB: TIME 949.333 LOAD: AVG 0.328703 MAX 0.35972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 949.336 LOAD: AVG 0.328703 MAX 0.35972 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 949.338 LOAD: AVG 0.328703 MAX 0.34651 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 949.341 LDB: =============== DONE WITH MIGRATION ================ 949.344 Info: useSync: 1 useProxySync: 0 PRESSURE: 38801000 -183.374 150.44 -28.7562 150.44 21.5797 138.462 -28.7562 138.462 -6.99762 GPRESSURE: 38801000 -191.915 193.449 84.0138 155.289 -25.9193 44.8788 -94.957 -60.7425 15.1189 PRESSAVG: 38801000 -76.3132 -51.769 -34.3707 -51.769 52.3928 -2.09218 -34.3707 -2.09218 3.48272 GPRESSAVG: 38801000 -78.1715 -52.2891 -34.1609 -50.7284 52.623 -3.70116 -34.5494 -1.9638 1.97917 TIMING: 38801000 CPU: 947.445, 0.00936259/step Wall: 947.445, 0.00936259/step, 29.1254 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38801000 1958.6766 10556.8415 6926.7740 93.3129 -81537.2858 688.5013 0.0000 0.0000 24444.4372 -36868.7421 310.6431 -61313.1794 -36698.2440 311.3787 -56.2640 -67.5719 350297.8648 -6.8126 -7.8564 PRESSURE: 38801500 106.881 53.6692 -1.50526 53.6692 -207.672 346.734 -1.50526 346.734 312.965 GPRESSURE: 38801500 62.6785 -146.993 -7.94334 6.57827 -117.3 312.41 138.245 271.538 332.651 PRESSAVG: 38801500 -46.1858 41.6891 -18.9779 41.6891 29.9141 9.58904 -18.9779 9.58904 -19.1296 GPRESSAVG: 38801500 -44.3403 41.1205 -18.8698 39.2131 28.036 7.84518 -20.2399 10.1014 -21.4558 TIMING: 38801500 CPU: 952.122, 0.00935403/step Wall: 952.122, 0.00935403/step, 29.0975 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38801500 1912.9889 10504.4852 6881.9793 97.1695 -81298.3768 574.6353 0.0000 0.0000 24326.0831 -37001.0355 309.1390 -61327.1186 -36827.3095 310.8526 70.7246 92.6764 349196.9904 -11.8004 -12.5867 PRESSURE: 38802000 271.1 166.846 -27.1737 166.846 -315.072 224.302 -27.1737 224.302 472.984 GPRESSURE: 38802000 407.826 147.579 -5.1402 213.824 -306.342 118.586 232.28 310.036 411.418 PRESSAVG: 38802000 57.1153 -18.4648 38.6982 -18.4648 8.33914 63.5256 38.6982 63.5256 -13.6991 GPRESSAVG: 38802000 55.4037 -19.2815 38.1873 -16.9038 8.56599 65.7083 36.1662 64.1849 -13.4067 TIMING: 38802000 CPU: 956.803, 0.00936235/step Wall: 956.803, 0.00936235/step, 29.1221 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38802000 1895.2656 10532.5262 6903.0556 96.7317 -81598.0185 712.7384 0.0000 0.0000 24497.2047 -36960.4964 311.3137 -61457.7011 -36776.0824 309.2465 143.0044 170.9673 349614.2397 17.2518 16.8544 PRESSURE: 38802500 -147.24 -449.692 140.501 -449.692 -255.078 12.4401 140.501 12.4401 96.3707 GPRESSURE: 38802500 30.5554 -364.286 46.8966 -357.007 -246.81 -27.2556 133.36 24.7293 49.0625 PRESSAVG: 38802500 -23.5442 -41.5276 23.7337 -41.5276 30.7649 -2.51967 23.7337 -2.51967 12.1238 GPRESSAVG: 38802500 -22.0523 -41.1147 24.5466 -43.6718 31.7272 -1.17221 22.8944 -2.16412 12.1708 TIMING: 38802500 CPU: 961.462, 0.00931772/step Wall: 961.462, 0.00931772/step, 28.982 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38802500 1924.4601 10379.8824 6905.3433 82.2837 -81288.3797 483.0552 0.0000 0.0000 24504.1621 -37009.1930 311.4021 -61513.3550 -36831.4756 310.7481 -101.9825 -55.7308 351221.4056 6.4482 7.2819 LDB: ============= START OF LOAD BALANCING ============== 963.924 LDB: ============== END OF LOAD BALANCING =============== 963.925 LDB: =============== DONE WITH MIGRATION ================ 963.925 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 964.298 LDB: Largest compute 3083 load 0.041127 is 12.5% of average load 0.329340 LDB: Average compute 0.011202 is 3.4% of average load 0.329340 LDB: TIME 964.302 LOAD: AVG 0.32934 MAX 0.351878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 964.304 LOAD: AVG 0.32934 MAX 0.351878 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 964.306 LOAD: AVG 0.32934 MAX 0.347092 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 964.309 LDB: =============== DONE WITH MIGRATION ================ 964.312 Info: useSync: 1 useProxySync: 0 PRESSURE: 38803000 -445.664 168.549 312.098 168.549 -403.313 -182.653 312.098 -182.653 -338.479 GPRESSURE: 38803000 -385.151 16.844 256.418 -28.7442 -310.675 -10.3997 116.054 -318.106 -404.845 PRESSAVG: 38803000 12.8233 -41.0735 -28.9453 -41.0735 -33.0591 -35.3487 -28.9453 -35.3487 16.2992 GPRESSAVG: 38803000 13.6482 -39.8168 -28.6888 -40.8144 -31.2516 -36.8158 -31.5645 -32.6761 17.1143 TIMING: 38803000 CPU: 966.126, 0.00932886/step Wall: 966.126, 0.00932886/step, 29.0153 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38803000 1912.0426 10503.4542 6919.6339 99.0342 -81343.3508 526.7233 0.0000 0.0000 24469.2927 -36913.1700 310.9590 -61382.4627 -36728.2812 310.1606 -395.8190 -366.8901 351147.5402 -1.3122 -0.1630 PRESSURE: 38803500 -408.185 -66.8384 -272.145 -66.8384 -71.4075 -175.264 -272.145 -175.264 253.303 GPRESSURE: 38803500 -422.478 59.5894 -318.103 -92.4106 -66.7162 -78.9666 -228.965 -89.0266 231.105 PRESSAVG: 38803500 40.2804 -17.8861 -53.5396 -17.8861 18.1078 -64.3991 -53.5396 -64.3991 -20.0375 GPRESSAVG: 38803500 41.7276 -20.1032 -53.9138 -18.0095 17.4361 -62.5776 -52.6138 -66.731 -20.0368 TIMING: 38803500 CPU: 970.802, 0.00935157/step Wall: 970.802, 0.00935157/step, 29.0847 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38803500 1897.0612 10429.4781 6911.9159 102.9346 -81169.9350 589.9040 0.0000 0.0000 24337.2188 -36901.4226 309.2805 -61238.6413 -36732.5266 310.3220 -75.4299 -86.0296 351387.6458 12.7836 13.0423 PRESSURE: 38804000 193.351 -74.943 -155.247 -74.943 40.5854 440.767 -155.247 440.767 559.954 GPRESSURE: 38804000 214.918 -51.2715 -62.2623 -32.9311 -63.1502 491.576 -266.5 283.238 681.986 PRESSAVG: 38804000 66.1733 34.2608 50.6692 34.2608 38.7082 -40.3834 50.6692 -40.3834 -41.5533 GPRESSAVG: 38804000 64.4332 34.5178 51.8821 35.3444 39.9214 -39.9608 47.3185 -40.7152 -41.2248 TIMING: 38804000 CPU: 975.463, 0.00932231/step Wall: 975.463, 0.00932231/step, 28.9924 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38804000 1885.0411 10508.3333 6856.3783 87.5794 -81618.1486 1013.4868 0.0000 0.0000 24301.9263 -36965.4033 308.8320 -61267.3296 -36789.1145 310.5457 264.6302 277.9182 351428.6516 21.1094 21.0432 LDB: ============= START OF LOAD BALANCING ============== 978.858 LDB: ============== END OF LOAD BALANCING =============== 978.858 LDB: =============== DONE WITH MIGRATION ================ 978.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 979.238 LDB: Largest compute 3020 load 0.041649 is 12.7% of average load 0.329154 LDB: Average compute 0.011221 is 3.4% of average load 0.329154 LDB: TIME 979.242 LOAD: AVG 0.329154 MAX 0.359074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 979.244 LOAD: AVG 0.329154 MAX 0.359074 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 979.249 LOAD: AVG 0.329154 MAX 0.347023 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 979.252 LDB: =============== DONE WITH MIGRATION ================ 979.254 Info: useSync: 1 useProxySync: 0 PRESSURE: 38804500 14.9939 117.34 -116.722 117.34 -172.046 324.289 -116.722 324.289 -15.5906 GPRESSURE: 38804500 49.1542 256.625 29.2554 120.408 -226.453 314.767 -207.994 228.31 76.8902 PRESSAVG: 38804500 88.7083 21.0242 -36.768 21.0242 -34.2885 -35.217 -36.768 -35.217 -19.2684 GPRESSAVG: 38804500 86.7775 21.5536 -35.8846 19.3996 -35.3183 -35.4974 -34.6426 -35.1153 -18.4747 TIMING: 38804500 CPU: 980.157, 0.00938702/step Wall: 980.157, 0.00938702/step, 29.1923 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38804500 1930.2360 10412.4499 6946.4769 89.7023 -81720.6841 857.3415 0.0000 0.0000 24513.3800 -36971.0975 311.5192 -61484.4775 -36790.6993 310.4123 -57.5474 -33.4695 349335.0180 11.7171 10.9948 WRITING COORDINATES TO DCD FILE AT STEP 38805000 WRITING COORDINATES TO RESTART FILE AT STEP 38805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38805000 358.613 -165.415 -156.683 -165.415 -205.262 -35.0496 -156.683 -35.0496 212.849 GPRESSURE: 38805000 314.126 -218.063 -39.994 -270.315 -71.4929 90.82 -56.6934 -42.8972 144.511 PRESSAVG: 38805000 25.9703 -13.0706 -4.37918 -13.0706 -4.4485 13.3632 -4.37918 13.3632 25.7228 GPRESSAVG: 38805000 25.0366 -12.9642 -3.29229 -15.414 -3.88361 12.2418 -2.91342 11.7412 24.9287 TIMING: 38805000 CPU: 984.813, 0.00931275/step Wall: 984.813, 0.00931275/step, 28.9601 hours remaining, 3727.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38805000 1887.3608 10589.8540 6934.0862 88.5400 -81880.0038 794.9243 0.0000 0.0000 24438.1248 -37147.1137 310.5629 -61585.2385 -36977.9258 310.5319 122.0664 129.0479 349746.2524 15.7482 15.3606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38805000 PRESSURE: 38805500 678.29 11.087 -94.4156 11.087 -215.574 -161.44 -94.4156 -161.44 60.5772 GPRESSURE: 38805500 617.709 193.018 58.999 170.06 46.7227 -133.375 -178.394 -159.491 -33.9489 PRESSAVG: 38805500 62.9235 -15.2236 -41.7023 -15.2236 -57.6623 -6.9792 -41.7023 -6.9792 1.09973 GPRESSAVG: 38805500 63.2213 -14.339 -41.2144 -15.571 -57.8017 -7.54798 -41.8161 -7.65389 3.34543 TIMING: 38805500 CPU: 989.48, 0.00933419/step Wall: 989.48, 0.00933419/step, 29.0255 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38805500 1863.3064 10572.3219 6930.7006 86.1331 -81511.1819 754.4052 0.0000 0.0000 24396.2586 -36908.0560 310.0308 -61304.3146 -36726.6095 310.7447 174.4309 210.1608 349634.1782 2.1203 2.9217 LDB: ============= START OF LOAD BALANCING ============== 993.808 LDB: ============== END OF LOAD BALANCING =============== 993.808 LDB: =============== DONE WITH MIGRATION ================ 993.809 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 994.183 LDB: Largest compute 798 load 0.040635 is 12.4% of average load 0.328454 LDB: Average compute 0.011226 is 3.4% of average load 0.328454 LDB: TIME 994.185 LOAD: AVG 0.328454 MAX 0.356794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 994.188 LOAD: AVG 0.328454 MAX 0.356794 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 994.19 LOAD: AVG 0.328454 MAX 0.346295 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 994.193 LDB: =============== DONE WITH MIGRATION ================ 994.196 Info: useSync: 1 useProxySync: 0 PRESSURE: 38806000 -546.613 -162.181 75.8175 -162.181 -64.4761 -261.094 75.8175 -261.094 -10.4464 GPRESSURE: 38806000 -638.005 -28.8554 -62.2037 -133.842 92.9953 -328.48 256.339 -339.635 11.854 PRESSAVG: 38806000 -7.15876 -59.9168 -31.1157 -59.9168 -39.1199 -17.8125 -31.1157 -17.8125 13.3619 GPRESSAVG: 38806000 -7.37065 -60.1862 -32.2988 -58.582 -39.726 -18.0406 -29.5921 -17.0939 12.8875 TIMING: 38806000 CPU: 994.165, 0.00936879/step Wall: 994.165, 0.00936879/step, 29.1317 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38806000 1933.0796 10456.7397 6880.7536 89.2889 -81636.3174 683.0400 0.0000 0.0000 24413.9885 -37179.4271 310.2561 -61593.4156 -37004.8727 310.3012 -207.1786 -177.7186 350135.2568 -10.9722 -11.4031 PRESSURE: 38806500 -15.4347 182.96 -93.2052 182.96 -753.2 -201.782 -93.2052 -201.782 -478.759 GPRESSURE: 38806500 -23.6484 97.4856 58.892 140.764 -711.438 -208.153 -182.819 -246.809 -461.912 PRESSAVG: 38806500 -24.0818 -43.205 0.553452 -43.205 6.09188 89.2364 0.553452 89.2364 -1.27534 GPRESSAVG: 38806500 -24.2172 -42.7464 1.64128 -44.3179 6.82727 89.5294 -1.3047 87.7967 -2.10179 TIMING: 38806500 CPU: 998.789, 0.00924897/step Wall: 998.789, 0.00924897/step, 28.7579 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38806500 1855.8424 10521.0808 6947.8283 87.3973 -81544.7071 464.3735 0.0000 0.0000 24471.8137 -37196.3710 310.9910 -61668.1848 -37012.2343 309.1665 -415.7979 -398.9995 349625.0305 -6.4217 -6.4972 PRESSURE: 38807000 199.88 357.641 -231.726 357.641 -526.788 -83.565 -231.726 -83.565 412.504 GPRESSURE: 38807000 192.514 125.073 -244.75 293.555 -428.705 -6.05301 -141.384 -273.244 405.376 PRESSAVG: 38807000 -35.1391 -12.2725 -13.7418 -12.2725 -46.4408 11.1731 -13.7418 11.1731 -11.4377 GPRESSAVG: 38807000 -33.687 -15.0295 -13.5931 -10.0994 -46.1547 10.5951 -14.0061 13.8701 -11.6521 TIMING: 38807000 CPU: 1003.44, 0.00929624/step Wall: 1003.44, 0.00929624/step, 28.9036 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38807000 1925.4450 10436.7079 6885.5937 87.6312 -81421.3740 540.2001 0.0000 0.0000 24246.5688 -37299.2273 308.1286 -61545.7961 -37130.2614 308.9155 28.5318 56.3951 350648.8844 -31.0059 -30.4979 LDB: ============= START OF LOAD BALANCING ============== 1008.7 LDB: ============== END OF LOAD BALANCING =============== 1008.7 LDB: =============== DONE WITH MIGRATION ================ 1008.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1009.07 LDB: Largest compute 854 load 0.040299 is 12.3% of average load 0.328682 LDB: Average compute 0.011224 is 3.4% of average load 0.328682 LDB: TIME 1009.07 LOAD: AVG 0.328682 MAX 0.356072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1009.08 LOAD: AVG 0.328682 MAX 0.356072 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1009.08 LOAD: AVG 0.328682 MAX 0.346386 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1009.08 LDB: =============== DONE WITH MIGRATION ================ 1009.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 38807500 -435.77 -63.6818 -254.496 -63.6818 -148.342 178.833 -254.496 178.833 23.1312 GPRESSURE: 38807500 -294.459 25.3833 -260.27 -27.2291 -170.895 51.9793 -177.441 294.823 -38.205 PRESSAVG: 38807500 -15.3267 1.17598 29.3035 1.17598 -11.3631 70.9164 29.3035 70.9164 3.10776 GPRESSAVG: 38807500 -13.5684 1.63791 28.8693 -0.294799 -10.3722 69.4853 28.2893 70.3734 2.64647 TIMING: 38807500 CPU: 1008.11, 0.00934477/step Wall: 1008.11, 0.00934478/step, 29.0532 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38807500 1907.8815 10433.4416 6924.3760 82.7972 -81547.7839 580.3447 0.0000 0.0000 24430.8344 -37188.1085 310.4702 -61618.9429 -37010.5952 309.6912 -186.9935 -167.8532 349806.6658 -7.8607 -7.0980 PRESSURE: 38808000 367.5 -430.483 130.339 -430.483 35.898 72.8475 130.339 72.8475 48.0275 GPRESSURE: 38808000 344.006 -389.289 205.469 -304.663 114.904 107.786 -120.996 -30.1051 37.6787 PRESSAVG: 38808000 -37.6665 34.3995 40.1757 34.3995 31.0848 -24.0757 40.1757 -24.0757 -16.7882 GPRESSAVG: 38808000 -38.4251 35.949 39.3607 34.8841 31.6138 -25.1175 39.6685 -22.6605 -18.0823 TIMING: 38808000 CPU: 1012.76, 0.00929466/step Wall: 1012.76, 0.00929466/step, 28.8961 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38808000 1873.2206 10391.1155 6892.0086 91.7584 -81733.8094 665.4478 0.0000 0.0000 24419.8237 -37400.4349 310.3303 -61820.2586 -37224.1356 308.9367 150.4750 165.5295 349806.9014 -7.7900 -8.2979 PRESSURE: 38808500 -181.401 -35.0266 290.111 -35.0266 -459.224 9.12406 290.111 9.12406 149.788 GPRESSURE: 38808500 -87.2341 -67.9578 389.734 -164.683 -363.538 -15.3799 133.249 -19.5259 39.6487 PRESSAVG: 38808500 -29.2349 38.959 30.0335 38.959 -9.97856 33.3609 30.0335 33.3609 -3.81444 GPRESSAVG: 38808500 -27.6195 37.8676 28.8318 39.7178 -11.6913 34.2196 29.7206 32.0539 -4.93395 TIMING: 38808500 CPU: 1017.43, 0.00934504/step Wall: 1017.43, 0.00934504/step, 29.0514 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38808500 1913.8550 10398.0864 6913.9322 86.4503 -81421.4216 636.0376 0.0000 0.0000 24312.7789 -37160.2811 308.9700 -61473.0600 -36983.5752 310.3543 -163.6123 -137.0412 350249.6980 -14.3426 -14.7483 LDB: ============= START OF LOAD BALANCING ============== 1023.61 LDB: ============== END OF LOAD BALANCING =============== 1023.61 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1023.62 LDB: ============= START OF LOAD BALANCING ============== 1023.99 LDB: Largest compute 1140 load 0.041340 is 12.6% of average load 0.328616 LDB: Average compute 0.011229 is 3.4% of average load 0.328616 LDB: TIME 1023.99 LOAD: AVG 0.328616 MAX 0.356937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1023.99 LOAD: AVG 0.328616 MAX 0.356937 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1024 LOAD: AVG 0.328616 MAX 0.346102 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1024 LDB: =============== DONE WITH MIGRATION ================ 1024 Info: useSync: 1 useProxySync: 0 PRESSURE: 38809000 419.855 -139.007 32.1392 -139.007 -316.928 -107.104 32.1392 -107.104 410.259 GPRESSURE: 38809000 388.547 -255.9 -53.4529 -211.516 -227.814 -163.441 99.8738 193.547 408.824 PRESSAVG: 38809000 25.8539 17.5521 25.0599 17.5521 -16.8599 -25.3961 25.0599 -25.3961 -5.70062 GPRESSAVG: 38809000 27.2729 15.9999 24.9104 18.4147 -17.4664 -24.4996 26.8545 -23.9928 -4.77585 TIMING: 38809000 CPU: 1022.1, 0.00933735/step Wall: 1022.1, 0.00933735/step, 29.0262 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38809000 1861.1324 10401.6366 6930.7843 89.6988 -81969.7846 845.5521 0.0000 0.0000 24347.4670 -37493.5134 309.4108 -61840.9804 -37316.3427 309.7394 171.0619 189.8523 349217.4235 1.0978 1.6769 PRESSURE: 38809500 315.248 -97.907 360.172 -97.907 -468.281 233.122 360.172 233.122 568.976 GPRESSURE: 38809500 224.754 -88.0504 353.8 -9.77083 -244.896 187.279 213.086 -10.4432 469.938 PRESSAVG: 38809500 32.4214 -2.75045 14.451 -2.75045 14.4211 -21.8408 14.451 -21.8408 -10.1971 GPRESSAVG: 38809500 32.0644 -2.80503 13.5339 -2.78367 15.2073 -22.5393 13.955 -20.6919 -10.6018 TIMING: 38809500 CPU: 1026.75, 0.00931226/step Wall: 1026.75, 0.00931226/step, 28.9469 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38809500 1871.2405 10474.8243 6904.5561 91.0455 -81746.6905 816.7037 0.0000 0.0000 24372.0575 -37216.2631 309.7233 -61588.3205 -37024.1092 309.6211 138.6475 149.9322 350630.0817 12.2151 12.2233 WRITING COORDINATES TO DCD FILE AT STEP 38810000 WRITING COORDINATES TO RESTART FILE AT STEP 38810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38810000 112.532 -146.806 349.901 -146.806 -0.0530061 99.9213 349.901 99.9213 632.861 GPRESSURE: 38810000 175.547 -15.2236 453.318 -288.61 12.9506 80.1125 207.875 203.894 594.982 PRESSAVG: 38810000 22.7111 -2.75763 14.5607 -2.75763 23.1474 41.3286 14.5607 41.3286 21.0526 GPRESSAVG: 38810000 23.5791 -3.12263 15.378 -2.68792 23.6699 41.4631 12.9529 42.2707 19.9181 TIMING: 38810000 CPU: 1031.42, 0.00933138/step Wall: 1031.42, 0.00933138/step, 29.005 hours remaining, 3727.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38810000 1919.8478 10566.1642 6963.1439 90.3142 -81790.9963 862.6575 0.0000 0.0000 24311.4447 -37077.4239 308.9530 -61388.8686 -36908.1667 309.0983 248.4465 261.1596 349776.2663 22.3037 22.3890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38810000 PRESSURE: 38810500 -266.084 95.8756 128.144 95.8756 558.159 13.6415 128.144 13.6415 -177.825 GPRESSURE: 38810500 -296.874 3.99566 143.352 75.4383 471.443 -87.842 103.283 12.1335 -118.117 PRESSAVG: 38810500 -55.8889 26.445 15.0004 26.445 61.5771 52.0492 15.0004 52.0492 8.63437 GPRESSAVG: 38810500 -57.0874 25.0605 13.4343 26.4708 60.4736 51.0438 18.4752 54.2564 9.41228 TIMING: 38810500 CPU: 1036.09, 0.0093469/step Wall: 1036.09, 0.0093469/step, 29.052 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38810500 1935.1675 10516.1838 6878.6401 94.7619 -81432.8084 656.1026 0.0000 0.0000 24206.0386 -37145.9139 307.6135 -61351.9525 -36974.8870 309.8382 38.0832 18.8171 350685.0735 4.7742 4.2662 LDB: ============= START OF LOAD BALANCING ============== 1038.55 LDB: ============== END OF LOAD BALANCING =============== 1038.56 LDB: =============== DONE WITH MIGRATION ================ 1038.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1038.93 LDB: Largest compute 3084 load 0.041366 is 12.6% of average load 0.327978 LDB: Average compute 0.011227 is 3.4% of average load 0.327978 LDB: TIME 1038.93 LOAD: AVG 0.327978 MAX 0.357122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1038.93 LOAD: AVG 0.327978 MAX 0.357122 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1038.93 LOAD: AVG 0.327978 MAX 0.345739 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1038.94 LDB: =============== DONE WITH MIGRATION ================ 1038.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 38811000 -101.013 162.504 264.149 162.504 -142.64 70.5505 264.149 70.5505 -407.377 GPRESSURE: 38811000 -76.4871 134.639 205 170.443 -9.55661 148.396 280.686 64.7761 -522.884 PRESSAVG: 38811000 14.4234 -21.1797 21.1932 -21.1797 35.8357 -22.0652 21.1932 -22.0652 -17.9287 GPRESSAVG: 38811000 16.6738 -20.7254 21.0919 -23.2773 36.2362 -22.9998 21.8203 -24.0254 -17.8171 TIMING: 38811000 CPU: 1040.73, 0.00927093/step Wall: 1040.73, 0.00927094/step, 28.8146 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38811000 1940.9534 10471.8420 6959.5966 82.4830 -81492.6566 459.0032 0.0000 0.0000 24290.4049 -37288.3735 308.6856 -61578.7785 -37116.7379 310.2190 -217.0102 -202.9761 349649.1701 10.7768 11.6976 PRESSURE: 38811500 34.0796 -188.289 -59.6082 -188.289 -141.075 105.216 -59.6082 105.216 261.715 GPRESSURE: 38811500 82.8419 -21.4361 -137.333 -345.839 -47.9038 203.222 101.685 144.229 191.24 PRESSAVG: 38811500 27.5798 -10.3659 -27.1501 -10.3659 41.3876 -24.9927 -27.1501 -24.9927 2.47555 GPRESSAVG: 38811500 26.6491 -9.04086 -26.1468 -9.88741 42.9725 -24.5741 -26.7732 -25.78 1.96957 TIMING: 38811500 CPU: 1045.39, 0.00932221/step Wall: 1045.39, 0.00932221/step, 28.9727 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38811500 1880.3957 10449.5437 6915.3574 87.1387 -81836.3249 801.6439 0.0000 0.0000 24353.6379 -37348.6077 309.4892 -61702.2456 -37169.8528 308.7923 51.5732 75.3927 350424.4997 23.8143 23.8637 PRESSURE: 38812000 -727.862 -289.206 -288.595 -289.206 165.418 625.887 -288.595 625.887 182.803 GPRESSURE: 38812000 -722.645 -322.911 -397.008 -264.605 262.381 568.175 -174.927 421.921 163.006 PRESSAVG: 38812000 -5.34283 -23.3507 3.0572 -23.3507 54.001 -44.7762 3.0572 -44.7762 -10.9244 GPRESSAVG: 38812000 -5.40142 -23.8392 3.34922 -23.0295 52.1647 -42.4141 1.8546 -46.1579 -11.1727 TIMING: 38812000 CPU: 1050.05, 0.00931867/step Wall: 1050.05, 0.00931867/step, 28.9603 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38812000 1953.3120 10514.0558 6924.1995 83.5616 -81582.2033 721.2446 0.0000 0.0000 24412.2625 -36973.5673 310.2342 -61385.8298 -36794.1036 309.0824 -126.5471 -99.0861 350771.1471 12.5779 11.8635 LDB: ============= START OF LOAD BALANCING ============== 1053.43 LDB: ============== END OF LOAD BALANCING =============== 1053.43 LDB: =============== DONE WITH MIGRATION ================ 1053.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1053.81 LDB: Largest compute 1140 load 0.042035 is 12.8% of average load 0.328396 LDB: Average compute 0.011202 is 3.4% of average load 0.328396 LDB: TIME 1053.81 LOAD: AVG 0.328396 MAX 0.354098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1053.81 LOAD: AVG 0.328396 MAX 0.354098 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1053.82 LOAD: AVG 0.328396 MAX 0.346148 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1053.82 LDB: =============== DONE WITH MIGRATION ================ 1053.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 38812500 -170.526 -106.643 -68.6625 -106.643 -83.0333 388.289 -68.6625 388.289 -22.5652 GPRESSURE: 38812500 -223.579 44.393 -124.436 -81.3362 -3.35444 356.33 151.592 343.548 -18.9851 PRESSAVG: 38812500 -47.0089 -47.0785 -18.9966 -47.0785 17.3188 -31.3104 -18.9966 -31.3104 6.99563 GPRESSAVG: 38812500 -48.5587 -46.1237 -16.4836 -47.4774 16.3217 -32.0206 -19.2925 -30.2882 7.09815 TIMING: 38812500 CPU: 1054.69, 0.00927772/step Wall: 1054.69, 0.00927772/step, 28.8318 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38812500 1915.2003 10394.9627 6935.5560 96.8492 -81588.4760 814.5339 0.0000 0.0000 24367.5561 -37063.8179 309.6661 -61431.3740 -36887.3380 310.9667 -92.0417 -81.9730 351581.9871 -7.5648 -8.3796 PRESSURE: 38813000 18.68 -78.2805 367.748 -78.2805 -36.4753 -406.875 367.748 -406.875 94.2303 GPRESSURE: 38813000 188.487 52.4472 504.83 -152.871 -46.1073 -338.991 451.622 -416.034 -1.65362 PRESSAVG: 38813000 -8.63783 -32.4268 -21.6959 -32.4268 37.3741 7.21619 -21.6959 7.21619 13.5006 GPRESSAVG: 38813000 -8.12591 -33.8722 -21.4045 -32.4862 36.1606 8.04131 -22.7045 8.75292 12.7712 TIMING: 38813000 CPU: 1059.33, 0.00928897/step Wall: 1059.33, 0.00928897/step, 28.8655 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38813000 1901.5805 10544.4910 6943.1684 107.3267 -81676.0225 779.3976 0.0000 0.0000 24523.1423 -36876.9160 311.6433 -61400.0583 -36692.2874 310.9842 25.4783 46.9086 351525.3906 14.0789 13.6020 PRESSURE: 38813500 -353.066 44.7477 187.165 44.7477 -156.021 -5.65954 187.165 -5.65954 29.4844 GPRESSURE: 38813500 -214.643 -181.436 150.439 -5.94048 -160.005 65.3472 194.884 108.506 -67.4664 PRESSAVG: 38813500 -43.4262 41.2571 10.9729 41.2571 11.5764 4.76406 10.9729 4.76406 50.2764 GPRESSAVG: 38813500 -41.7168 42.6578 9.64161 40.761 11.7072 5.27485 8.56321 5.97558 48.3727 TIMING: 38813500 CPU: 1063.98, 0.00929617/step Wall: 1063.98, 0.00929617/step, 28.8866 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38813500 1944.1455 10484.6321 6946.3874 90.7245 -81365.9096 648.2619 0.0000 0.0000 24346.0628 -36905.6953 309.3929 -61251.7581 -36726.3930 310.0269 -159.8675 -147.3713 351081.1589 6.1422 6.1210 LDB: ============= START OF LOAD BALANCING ============== 1068.31 LDB: ============== END OF LOAD BALANCING =============== 1068.31 LDB: =============== DONE WITH MIGRATION ================ 1068.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1068.68 LDB: Largest compute 1140 load 0.041654 is 12.7% of average load 0.329050 LDB: Average compute 0.011247 is 3.4% of average load 0.329050 LDB: TIME 1068.69 LOAD: AVG 0.32905 MAX 0.354555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1068.69 LOAD: AVG 0.32905 MAX 0.354555 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1068.69 LOAD: AVG 0.32905 MAX 0.346923 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1068.7 LDB: =============== DONE WITH MIGRATION ================ 1068.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 38814000 -638.225 -110.269 -112.519 -110.269 -53.0829 34.724 -112.519 34.724 -404.846 GPRESSURE: 38814000 -470.805 -124.184 -107.791 -30.3219 -189.405 -0.404162 -320.736 103.799 -342.965 PRESSAVG: 38814000 18.0691 70.2785 -7.50696 70.2785 6.75022 38.9083 -7.50696 38.9083 -18.521 GPRESSAVG: 38814000 18.9148 70.6211 -9.08454 71.0794 6.42084 37.8132 -8.69994 39.1429 -17.7033 TIMING: 38814000 CPU: 1068.65, 0.0093331/step Wall: 1068.65, 0.0093331/step, 29 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38814000 1910.5700 10500.1574 6851.0435 102.7518 -81465.0540 588.2701 0.0000 0.0000 24552.4518 -36959.8094 312.0158 -61512.2612 -36777.4644 311.1063 -365.3848 -334.3921 351427.5514 2.0994 2.5441 PRESSURE: 38814500 -361.741 -77.893 157.987 -77.893 -512.779 229.646 157.987 229.646 251.334 GPRESSURE: 38814500 -260.361 -159.715 176.665 -204.916 -424.357 343.799 221.218 37.1702 97.5963 PRESSAVG: 38814500 -12.2111 -2.45287 -1.85642 -2.45287 25.6571 -23.2112 -1.85642 -23.2112 4.70228 GPRESSAVG: 38814500 -12.2683 -3.83235 -0.741361 -2.31288 25.8456 -23.3523 -0.871842 -26.2355 4.75256 TIMING: 38814500 CPU: 1073.28, 0.00925651/step Wall: 1073.28, 0.00925651/step, 28.7608 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38814500 1898.4239 10420.6328 6918.6619 90.2747 -81681.1862 703.1083 0.0000 0.0000 24283.3102 -37366.7745 308.5955 -61650.0847 -37193.2986 309.1735 -207.7287 -195.7072 351787.8044 6.0494 6.1100 WRITING COORDINATES TO DCD FILE AT STEP 38815000 WRITING COORDINATES TO RESTART FILE AT STEP 38815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38815000 -238.492 117.248 -279.679 117.248 305.147 -84.5487 -279.679 -84.5487 402.65 GPRESSURE: 38815000 -234.914 5.36586 -198.713 -230.061 487.115 -55.0132 -250.613 170.063 315.886 PRESSAVG: 38815000 41.9444 103.338 -38.0765 103.338 -12.8212 59.4138 -38.0765 59.4138 -38.0436 GPRESSAVG: 38815000 42.727 102.605 -37.9815 101.058 -12.9952 58.6058 -38.6206 61.7319 -39.0605 TIMING: 38815000 CPU: 1077.93, 0.00929937/step Wall: 1077.93, 0.00929937/step, 28.8926 hours remaining, 3727.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38815000 1884.1925 10340.8725 6923.2860 95.5574 -81839.8958 886.6693 0.0000 0.0000 24468.2854 -37241.0326 310.9462 -61709.3181 -37063.0233 308.9953 156.4348 189.3624 351445.1570 -2.9735 -3.1096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38815000 LDB: ============= START OF LOAD BALANCING ============== 1083.2 LDB: ============== END OF LOAD BALANCING =============== 1083.2 LDB: =============== DONE WITH MIGRATION ================ 1083.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1083.58 LDB: Largest compute 1140 load 0.043092 is 13.1% of average load 0.328356 LDB: Average compute 0.011185 is 3.4% of average load 0.328356 LDB: TIME 1083.58 LOAD: AVG 0.328356 MAX 0.35842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1083.58 LOAD: AVG 0.328356 MAX 0.35842 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1083.59 LOAD: AVG 0.328356 MAX 0.345729 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1083.59 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1083.59 PRESSURE: 38815500 84.8645 185.111 171.693 185.111 -216.451 335.578 171.693 335.578 300.664 GPRESSURE: 38815500 142.416 30.8046 112.999 248.02 -200.849 177.11 141.586 506.239 300.252 PRESSAVG: 38815500 -59.9508 32.3278 -2.55301 32.3278 43.4173 -16.6112 -2.55301 -16.6112 9.33501 GPRESSAVG: 38815500 -59.4444 34.5036 -0.832907 32.8834 41.2105 -16.118 -3.09638 -16.6843 9.0402 TIMING: 38815500 CPU: 1082.62, 0.00938426/step Wall: 1082.62, 0.00938426/step, 29.1551 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38815500 1875.7716 10318.9155 6866.3693 89.6052 -81613.3569 757.4121 0.0000 0.0000 24613.3058 -37091.9773 312.7891 -61705.2831 -36903.3343 310.2102 56.3593 80.6061 352039.7378 -2.3995 -3.0646 PRESSURE: 38816000 131.986 99.6582 -170.922 99.6582 452.176 393.911 -170.922 393.911 -51.7372 GPRESSURE: 38816000 176.529 47.9517 -130.792 29.3521 385.76 350.838 -124.803 252.789 50.9765 PRESSAVG: 38816000 37.387 50.198 -38.4841 50.198 -24.1498 -4.729 -38.4841 -4.729 7.65101 GPRESSAVG: 38816000 37.7342 49.2314 -37.3219 51.3785 -23.8532 -5.72239 -36.9656 -6.22011 7.93456 TIMING: 38816000 CPU: 1087.26, 0.00928039/step Wall: 1087.26, 0.00928039/step, 28.8311 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38816000 1919.0274 10401.6509 6957.0783 97.5026 -81497.1539 827.3557 0.0000 0.0000 24380.8523 -36913.6867 309.8350 -61294.5389 -36734.6312 310.1720 177.4749 204.4217 351049.1966 6.9627 7.2718 PRESSURE: 38816500 -280.383 310.743 -163.684 310.743 -173.829 147.602 -163.684 147.602 -427.334 GPRESSURE: 38816500 -210.469 233.569 -115.31 257.19 -269.967 261.893 -183.648 39.1887 -326.605 PRESSAVG: 38816500 -43.9953 21.3464 31.0495 21.3464 3.85871 -24.0574 31.0495 -24.0574 43.6695 GPRESSAVG: 38816500 -42.8378 22.2955 29.9741 22.2842 2.45858 -23.0905 30.7994 -26.0309 41.5062 TIMING: 38816500 CPU: 1091.88, 0.0092374/step Wall: 1091.88, 0.0092374/step, 28.6962 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38816500 1881.6982 10344.2748 6940.7332 89.5671 -81223.0672 599.8362 0.0000 0.0000 24628.4990 -36738.4587 312.9822 -61366.9577 -36562.3495 310.9036 -293.8484 -269.0139 352366.7649 1.1776 0.3757 LDB: ============= START OF LOAD BALANCING ============== 1098.06 LDB: ============== END OF LOAD BALANCING =============== 1098.06 LDB: =============== DONE WITH MIGRATION ================ 1098.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1098.44 LDB: Largest compute 166 load 0.042943 is 13.1% of average load 0.328999 LDB: Average compute 0.011185 is 3.4% of average load 0.328999 LDB: TIME 1098.45 LOAD: AVG 0.328999 MAX 0.364879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1098.45 LOAD: AVG 0.328999 MAX 0.364879 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1098.46 LOAD: AVG 0.328999 MAX 0.34688 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1098.46 LDB: =============== DONE WITH MIGRATION ================ 1098.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 38817000 -1047.69 31.8363 8.84914 31.8363 76.0282 -40.0661 8.84914 -40.0661 -282.26 GPRESSURE: 38817000 -717.117 137.103 -167.053 -139.474 -120.604 -53.8415 85.4013 -80.6391 -349.489 PRESSAVG: 38817000 36.1767 61.281 9.53393 61.281 -32.0617 -19.3373 9.53393 -19.3373 7.87419 GPRESSAVG: 38817000 35.852 59.9521 10.4343 59.1051 -32.4096 -19.7692 9.9697 -19.7474 6.8012 TIMING: 38817000 CPU: 1096.56, 0.00935903/step Wall: 1096.56, 0.00935903/step, 29.0728 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38817000 1882.5782 10459.8092 6925.1245 90.8007 -80998.2419 539.7861 0.0000 0.0000 24249.3293 -36850.8139 308.1636 -61100.1432 -36677.7850 310.8503 -417.9753 -395.7366 351341.2753 3.9964 3.4146 PRESSURE: 38817500 -30.994 -105.35 -23.6575 -105.35 250.433 -161.908 -23.6575 -161.908 685.038 GPRESSURE: 38817500 -24.6411 -109.53 -116.17 13.4599 383.358 -171.462 46.9416 0.179832 579.43 PRESSAVG: 38817500 20.2302 27.0153 -14.4291 27.0153 -17.2 -65.1201 -14.4291 -65.1201 -25.794 GPRESSAVG: 38817500 21.5358 28.335 -13.187 27.9653 -17.0691 -66.9377 -13.6719 -64.8541 -25.2894 TIMING: 38817500 CPU: 1101.2, 0.00929084/step Wall: 1101.2, 0.00929084/step, 28.8597 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38817500 1890.4348 10526.9791 6939.2757 90.0014 -81550.9815 817.4032 0.0000 0.0000 24727.2183 -36559.6691 314.2367 -61286.8874 -36385.6612 311.8607 301.4923 312.7157 349970.8373 -7.5879 -6.9409 PRESSURE: 38818000 88.5054 -350.482 73.4049 -350.482 -40.2088 -313.358 73.4049 -313.358 -501.708 GPRESSURE: 38818000 99.6696 -381.146 93.9657 -259.192 -51.3527 -382.596 161.975 -337.299 -412.961 PRESSAVG: 38818000 40.9174 47.508 13.8504 47.508 31.435 -18.3231 13.8504 -18.3231 8.50782 GPRESSAVG: 38818000 41.795 45.217 13.8651 47.4116 30.2173 -18.1721 14.2862 -18.2659 8.52123 TIMING: 38818000 CPU: 1105.86, 0.00931168/step Wall: 1105.86, 0.00931168/step, 28.9231 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38818000 1893.4536 10441.7577 6943.3004 80.4751 -81398.3242 690.1631 0.0000 0.0000 24450.7985 -36898.3758 310.7239 -61349.1743 -36708.3700 311.8930 -151.1373 -121.5481 351891.7473 26.9534 26.8445 PRESSURE: 38818500 -285.688 12.2111 164.841 12.2111 48.8646 2.39787 164.841 2.39787 62.5983 GPRESSURE: 38818500 -226.261 -127.537 102.556 96.8103 86.6891 28.9553 86.9977 130.487 -28.1996 PRESSAVG: 38818500 -38.4531 18.8538 19.9125 18.8538 38.3891 -13.6066 19.9125 -13.6066 -9.9338 GPRESSAVG: 38818500 -38.8172 23.2522 19.5556 20.5025 40.3893 -12.5796 20.3144 -13.6632 -10.2951 TIMING: 38818500 CPU: 1110.49, 0.00925629/step Wall: 1110.49, 0.00925629/step, 28.7498 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38818500 1930.8624 10339.4945 6880.4988 93.9512 -81303.3532 600.9051 0.0000 0.0000 24512.9120 -36944.7291 311.5133 -61457.6410 -36772.4449 310.8078 -58.0749 -55.9239 350191.9695 -3.3326 -2.9077 LDB: ============= START OF LOAD BALANCING ============== 1112.95 LDB: ============== END OF LOAD BALANCING =============== 1112.95 LDB: =============== DONE WITH MIGRATION ================ 1112.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1113.33 LDB: Largest compute 1118 load 0.040667 is 12.4% of average load 0.328265 LDB: Average compute 0.011228 is 3.4% of average load 0.328265 LDB: TIME 1113.33 LOAD: AVG 0.328265 MAX 0.360638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1113.33 LOAD: AVG 0.328265 MAX 0.360638 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1113.34 LOAD: AVG 0.328265 MAX 0.345777 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1113.34 LDB: =============== DONE WITH MIGRATION ================ 1113.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 38819000 -439.649 184.186 -112.32 184.186 127.017 174.257 -112.32 174.257 226.478 GPRESSURE: 38819000 -291.327 202.597 -125.245 -40.7518 225.446 192.453 -227.125 276.44 43.5221 PRESSAVG: 38819000 3.97821 23.0422 -88.3565 23.0422 -22.1241 0.764586 -88.3565 0.764586 40.8544 GPRESSAVG: 38819000 4.21528 22.1286 -87.6935 20.8452 -23.4103 0.847057 -86.8391 1.19214 41.3698 TIMING: 38819000 CPU: 1115.11, 0.009247/step Wall: 1115.11, 0.009247/step, 28.7196 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38819000 1920.0867 10424.5962 6905.2446 83.7590 -81464.7540 775.5552 0.0000 0.0000 24421.9211 -36933.5913 310.3570 -61355.5124 -36749.9423 310.3734 -28.7181 -7.4531 351321.6870 7.5695 7.3916 PRESSURE: 38819500 65.4562 -107.744 -315.156 -107.744 559.338 168.232 -315.156 168.232 -103.351 GPRESSURE: 38819500 155.586 -246.848 -324.323 -330.483 473.552 126.411 -290.488 309.071 -100.506 PRESSAVG: 38819500 -37.7773 23.4496 -49.5427 23.4496 25.5971 25.7829 -49.5427 25.7829 5.46478 GPRESSAVG: 38819500 -37.4119 20.9768 -49.7421 24.2151 24.8055 26.0483 -50.3048 24.9118 6.47356 TIMING: 38819500 CPU: 1119.73, 0.00923921/step Wall: 1119.73, 0.00923921/step, 28.6942 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38819500 1866.9364 10396.1621 6910.4187 88.8562 -81540.4814 725.3094 0.0000 0.0000 24615.3051 -36937.4936 312.8145 -61552.7987 -36755.6328 311.0238 173.8144 176.2108 350631.7042 -2.2385 -2.0443 PRESSURE: 38820000 351.177 -91.4131 -9.18351 -91.4131 -449.882 -167.447 -9.18351 -167.447 497.943 GPRESSURE: 38820000 281.739 9.28618 33.5749 -126.779 -303.232 -227.704 45.0716 -55.0626 486.816 PRESSAVG: 38820000 -7.66456 55.8992 -1.65871 55.8992 48.5579 10.6518 -1.65871 10.6518 -2.46894 GPRESSAVG: 38820000 -8.99335 54.9421 -1.38574 57.5269 47.2077 9.82387 -1.39408 11.2563 -1.98071 TIMING: 38820000 CPU: 1124.34, 0.00923294/step Wall: 1124.34, 0.00923294/step, 28.6734 hours remaining, 3727.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38820000 1930.3692 10445.3192 6841.0733 90.0203 -81468.7451 822.2951 0.0000 0.0000 24637.7154 -36701.9527 313.0993 -61339.6681 -36542.2883 311.4388 133.0796 155.1078 350965.3370 12.8081 12.0779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38820000 WRITING COORDINATES TO DCD FILE AT STEP 38820000 WRITING COORDINATES TO RESTART FILE AT STEP 38820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1127.74 LDB: ============== END OF LOAD BALANCING =============== 1127.74 LDB: =============== DONE WITH MIGRATION ================ 1127.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1128.11 LDB: Largest compute 3020 load 0.041194 is 12.6% of average load 0.327262 LDB: Average compute 0.011167 is 3.4% of average load 0.327262 LDB: TIME 1128.11 LOAD: AVG 0.327262 MAX 0.355391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1128.12 LOAD: AVG 0.327262 MAX 0.355391 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1128.12 LOAD: AVG 0.327262 MAX 0.344699 PROXIES: TOTAL 1108 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1128.12 LDB: =============== DONE WITH MIGRATION ================ 1128.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 38820500 176.826 192.758 -90.653 192.758 229.119 -239.279 -90.653 -239.279 280.504 GPRESSURE: 38820500 185.788 102.109 -92.1758 173.844 261.605 -203.333 -40.2817 -97.3017 290.578 PRESSAVG: 38820500 10.9193 45.1114 3.84294 45.1114 1.3044 -0.166547 3.84294 -0.166547 20.9114 GPRESSAVG: 38820500 10.9884 46.4236 5.49142 45.6752 1.55085 1.45864 4.41276 -1.61394 21.1882 TIMING: 38820500 CPU: 1129.01, 0.00932957/step Wall: 1129.01, 0.00932957/step, 28.9722 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38820500 1895.9851 10400.7570 6955.1775 98.8997 -81343.0951 730.3040 0.0000 0.0000 24237.2204 -37024.7515 308.0098 -61261.9720 -36846.8572 310.7399 228.8161 245.9903 351148.8508 11.0451 11.2425 PRESSURE: 38821000 -50.7123 147.466 -138.924 147.466 -537.203 56.6775 -138.924 56.6775 139.736 GPRESSURE: 38821000 -120.233 69.4583 -96.2853 193.579 -411.408 35.9294 -123.317 -87.1936 94.7589 PRESSAVG: 38821000 -1.42874e-05 41.7481 -47.8193 41.7481 -28.1859 19.0824 -47.8193 19.0824 -15.7617 GPRESSAVG: 38821000 0.118616 41.6883 -48.1169 39.5014 -28.2917 16.0739 -48.9361 19.602 -15.0496 TIMING: 38821000 CPU: 1133.67, 0.00931243/step Wall: 1133.67, 0.00931243/step, 28.9177 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38821000 1875.2377 10451.9688 6923.8767 88.8044 -81330.7320 621.9356 0.0000 0.0000 24455.7476 -36913.1612 310.7868 -61368.9087 -36740.6802 309.9285 -149.3932 -145.6274 350558.6453 -14.6492 -14.4076 PRESSURE: 38821500 498.529 94.2975 -162.299 94.2975 -186.059 220.252 -162.299 220.252 -126.207 GPRESSURE: 38821500 377.048 73.0171 -121.407 -58.6408 35.5271 180.886 -147.933 285.827 -142.936 PRESSAVG: 38821500 -14.4718 17.8024 -30.1004 17.8024 24.957 16.1093 -30.1004 16.1093 26.7379 GPRESSAVG: 38821500 -13.3354 18.119 -28.4515 18.8749 26.3032 16.5095 -32.2283 18.0465 25.7813 TIMING: 38821500 CPU: 1138.33, 0.00932058/step Wall: 1138.33, 0.00932058/step, 28.9417 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38821500 1943.1720 10318.6813 6885.1037 88.6739 -81330.6275 604.8938 0.0000 0.0000 24437.1025 -37053.0004 310.5499 -61490.1029 -36875.3745 310.4893 62.0877 89.8795 351225.2351 12.4077 12.9164 LDB: ============= START OF LOAD BALANCING ============== 1142.66 LDB: ============== END OF LOAD BALANCING =============== 1142.66 LDB: =============== DONE WITH MIGRATION ================ 1142.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1143.03 LDB: Largest compute 3083 load 0.041159 is 12.5% of average load 0.329317 LDB: Average compute 0.011225 is 3.4% of average load 0.329317 LDB: TIME 1143.03 LOAD: AVG 0.329317 MAX 0.36206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1143.04 LOAD: AVG 0.329317 MAX 0.36206 PROXIES: TOTAL 1108 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1143.04 LOAD: AVG 0.329317 MAX 0.34704 PROXIES: TOTAL 1108 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1143.04 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1143.04 PRESSURE: 38822000 -1.86163 63.5445 -37.5577 63.5445 -266.592 278.146 -37.5577 278.146 -548.586 GPRESSURE: 38822000 -58.7302 62.2311 86.3117 47.6241 -288.385 249.554 121.318 242.797 -407.734 PRESSAVG: 38822000 -19.3162 46.3403 26.4983 46.3403 15.9514 4.56475 26.4983 4.56475 -2.81973 GPRESSAVG: 38822000 -19.4541 47.3516 26.0932 43.6352 15.1568 2.7252 27.2993 6.02252 -3.61319 TIMING: 38822000 CPU: 1142.99, 0.00933728/step Wall: 1142.99, 0.00933727/step, 28.9922 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38822000 1925.6174 10311.8382 6921.5350 76.3460 -81142.9563 365.5747 0.0000 0.0000 24269.7051 -37272.3399 308.4226 -61542.0450 -37100.6994 309.8908 -272.3466 -251.6164 351387.6933 -2.0615 -2.6368 PRESSURE: 38822500 -267.478 -74.6393 114.509 -74.6393 -5.09889 -103.624 114.509 -103.624 -75.6365 GPRESSURE: 38822500 -232.377 -47.2888 111.475 -132.184 -25.3122 9.68167 156.552 26.7997 -14.6923 PRESSAVG: 38822500 -25.3287 5.45813 -7.27602 5.45813 8.22553 -12.5998 -7.27602 -12.5998 -10.5473 GPRESSAVG: 38822500 -26.5679 2.54793 -9.45066 4.53721 7.64462 -12.2715 -7.51895 -12.1092 -10.2312 TIMING: 38822500 CPU: 1147.63, 0.00926414/step Wall: 1147.63, 0.00926414/step, 28.7639 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38822500 1912.2509 10430.1572 6954.0000 101.9882 -81331.4648 511.3210 0.0000 0.0000 24470.5055 -36951.2421 310.9744 -61421.7477 -36758.4379 309.6593 -116.0712 -90.7937 351138.9022 -9.2168 -9.7181 PRESSURE: 38823000 23.7247 -47.7993 -127.912 -47.7993 750.971 -11.0523 -127.912 -11.0523 497.234 GPRESSURE: 38823000 141.867 -19.8693 -156.484 40.1096 645.8 151.029 -316.911 -10.24 560.736 PRESSAVG: 38823000 -11.8492 88.7139 -3.66225 88.7139 47.2964 59.2987 -3.66225 59.2987 0.774714 GPRESSAVG: 38823000 -10.103 88.5835 -4.397 88.9309 45.5986 58.4393 -4.35223 59.266 -0.642424 TIMING: 38823000 CPU: 1152.27, 0.00928854/step Wall: 1152.27, 0.00928854/step, 28.8383 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38823000 1850.1640 10445.2477 6913.1000 97.0412 -81451.9345 563.2091 0.0000 0.0000 24490.4035 -37092.7690 311.2272 -61583.1724 -36918.0595 310.3777 423.9764 449.4675 350112.1140 12.0740 11.6177 LDB: ============= START OF LOAD BALANCING ============== 1157.52 LDB: ============== END OF LOAD BALANCING =============== 1157.52 LDB: =============== DONE WITH MIGRATION ================ 1157.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1157.89 LDB: Largest compute 1642 load 0.041969 is 12.8% of average load 0.328979 LDB: Average compute 0.011246 is 3.4% of average load 0.328979 LDB: TIME 1157.9 LOAD: AVG 0.328979 MAX 0.355139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1157.9 LOAD: AVG 0.328979 MAX 0.355139 PROXIES: TOTAL 1108 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1157.9 LOAD: AVG 0.328979 MAX 0.346602 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1157.91 LDB: =============== DONE WITH MIGRATION ================ 1157.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 38823500 651.025 -426.36 -200.926 -426.36 360.632 79.62 -200.926 79.62 325.095 GPRESSURE: 38823500 577.042 -446.515 -173.06 -273.235 451.602 78.986 -72.1947 89.9503 394.642 PRESSAVG: 38823500 22.6419 50.2609 60.6915 50.2609 26.1092 -4.36964 60.6915 -4.36964 -14.5749 GPRESSAVG: 38823500 22.8651 51.2154 63.534 49.6834 26.0906 -4.47687 58.0893 -6.3916 -13.9354 TIMING: 38823500 CPU: 1156.94, 0.00933236/step Wall: 1156.94, 0.00933235/step, 28.9731 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38823500 1935.1470 10384.6335 6933.4740 83.3986 -81637.6433 849.8153 0.0000 0.0000 24661.2854 -36789.8894 313.3988 -61451.1748 -36608.4956 311.1899 445.5841 474.4289 349136.3610 11.3921 11.6734 PRESSURE: 38824000 -384.287 110.225 292.255 110.225 -363.588 198.232 292.255 198.232 -278.067 GPRESSURE: 38824000 -550.052 141.246 378.348 85.8339 -208.566 210.787 10.6502 65.4724 -243.534 PRESSAVG: 38824000 -28.8983 3.28253 34.0841 3.28253 -11.5246 -12.8792 34.0841 -12.8792 -11.5491 GPRESSAVG: 38824000 -29.3715 1.7625 33.1283 0.910498 -10.2364 -11.7972 34.8932 -14.4477 -10.0978 TIMING: 38824000 CPU: 1161.6, 0.00933092/step Wall: 1161.6, 0.00933092/step, 28.9673 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38824000 1873.1383 10433.6794 6877.2471 83.4557 -81440.3879 652.1106 0.0000 0.0000 24610.6647 -36910.0920 312.7555 -61520.7567 -36727.6683 311.0139 -341.9805 -334.0510 351921.6798 -17.3240 -16.5686 PRESSURE: 38824500 16.3433 93.9638 254.467 93.9638 179.506 24.312 254.467 24.312 201.983 GPRESSURE: 38824500 -59.9044 31.9459 231.154 40.9102 298.631 -113.715 237.13 37.3776 185.376 PRESSAVG: 38824500 -19.5208 23.9435 25.0069 23.9435 -3.73614 -72.753 25.0069 -72.753 12.8187 GPRESSAVG: 38824500 -18.1914 26.1908 26.6886 22.8342 -3.26862 -73.7333 24.4415 -72.4143 12.792 TIMING: 38824500 CPU: 1166.27, 0.00932992/step Wall: 1166.27, 0.00932992/step, 28.9629 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38824500 1960.6141 10570.0768 6891.5433 102.1647 -81740.3766 701.1485 0.0000 0.0000 24595.9368 -36918.8925 312.5684 -61514.8293 -36745.7394 311.1441 132.6107 141.3674 350426.5247 -3.4794 -2.8893 LDB: ============= START OF LOAD BALANCING ============== 1172.48 LDB: ============== END OF LOAD BALANCING =============== 1172.48 LDB: =============== DONE WITH MIGRATION ================ 1172.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1172.86 LDB: Largest compute 3083 load 0.039112 is 11.9% of average load 0.329458 LDB: Average compute 0.011244 is 3.4% of average load 0.329458 LDB: TIME 1172.86 LOAD: AVG 0.329458 MAX 0.356091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1172.86 LOAD: AVG 0.329458 MAX 0.356091 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1172.86 LOAD: AVG 0.329458 MAX 0.347109 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1172.87 LDB: =============== DONE WITH MIGRATION ================ 1172.87 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38825000 WRITING COORDINATES TO RESTART FILE AT STEP 38825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38825000 -481.608 -254.65 186.044 -254.65 -746.492 -403.137 186.044 -403.137 27.3948 GPRESSURE: 38825000 -342.989 -105.59 268.957 -264.774 -622.759 -269.861 382.434 -224.098 -126.83 PRESSAVG: 38825000 13.4614 -5.46678 70.9244 -5.46678 14.2371 -22.0342 70.9244 -22.0342 42.435 GPRESSAVG: 38825000 14.7039 -3.07235 69.5688 -3.95411 13.4384 -20.6529 70.8439 -24.4394 43.869 TIMING: 38825000 CPU: 1171.13, 0.0097308/step Wall: 1171.13, 0.0097308/step, 30.206 hours remaining, 3727.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38825000 1958.6913 10570.1976 6953.8553 111.8422 -81267.2715 411.6209 0.0000 0.0000 24421.9475 -36839.1168 310.3573 -61261.0643 -36665.4349 311.3137 -400.2350 -364.1925 349658.8557 23.3778 24.0038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38825000 PRESSURE: 38825500 -329.433 -277.971 26.0346 -277.971 146.064 -386.877 26.0346 -386.877 -39.4604 GPRESSURE: 38825500 -314.044 -261.647 -38.6275 -244.517 112.604 -210.556 145.392 -346.336 3.48744 PRESSAVG: 38825500 -6.45559 16.4627 -20.1225 16.4627 41.9012 35.2011 -20.1225 35.2011 18.874 GPRESSAVG: 38825500 -8.11495 18.1095 -20.0324 15.4783 39.967 35.0293 -21.3146 35.7885 20.0857 TIMING: 38825500 CPU: 1175.81, 0.00936065/step Wall: 1175.81, 0.00936065/step, 29.0557 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38825500 1925.2300 10442.8133 6907.5022 81.8126 -81680.4348 739.3998 0.0000 0.0000 24526.2521 -37057.4247 311.6828 -61583.6768 -36865.0391 310.9312 -74.2767 -65.9842 350748.3457 18.1065 17.3126 PRESSURE: 38826000 -36.9452 -44.3553 145.755 -44.3553 39.3477 249.817 145.755 249.817 -282.231 GPRESSURE: 38826000 -88.4058 21.1813 113.107 13.1141 171.837 120.655 206.923 220.871 -326.156 PRESSAVG: 38826000 5.96024 43.7107 -69.452 43.7107 -49.6538 14.615 -69.452 14.615 -4.8042 GPRESSAVG: 38826000 6.63864 43.6558 -70.5217 46.2827 -48.8682 14.3142 -68.6411 15.015 -5.56559 TIMING: 38826000 CPU: 1180.59, 0.00954409/step Wall: 1180.59, 0.00954409/step, 29.6238 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38826000 1907.0798 10422.2393 6915.8323 94.3904 -81743.9274 867.5408 0.0000 0.0000 24464.0834 -37072.7614 310.8928 -61536.8448 -36890.1943 310.6100 -93.2762 -80.9082 351828.6178 -16.1659 -15.9317 PRESSURE: 38826500 -352.166 31.3781 -206.163 31.3781 -759.413 -25.2908 -206.163 -25.2908 -78.2935 GPRESSURE: 38826500 -397.695 41.9013 -157.366 34.0978 -529.463 -67.2496 -85.5545 198.628 -246.663 PRESSAVG: 38826500 19.0766 25.6737 42.5088 25.6737 6.45166 47.6377 42.5088 47.6377 0.424341 GPRESSAVG: 38826500 19.7816 25.7505 43.5269 24.1948 6.49762 47.2313 43.1649 48.1996 -0.0680053 TIMING: 38826500 CPU: 1185.39, 0.00960356/step Wall: 1185.39, 0.00960356/step, 29.807 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38826500 1970.2241 10504.6645 6900.7830 92.2278 -81793.4648 926.4728 0.0000 0.0000 24335.4226 -37063.6700 309.2577 -61399.0926 -36896.2249 310.6389 -396.6242 -391.2733 350906.9572 8.6509 8.7371 LDB: ============= START OF LOAD BALANCING ============== 1187.85 LDB: ============== END OF LOAD BALANCING =============== 1187.85 LDB: =============== DONE WITH MIGRATION ================ 1187.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1188.23 LDB: Largest compute 3083 load 0.041032 is 12.5% of average load 0.328103 LDB: Average compute 0.011187 is 3.4% of average load 0.328103 LDB: TIME 1188.23 LOAD: AVG 0.328103 MAX 0.363448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1188.23 LOAD: AVG 0.328103 MAX 0.363448 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1188.24 LOAD: AVG 0.328103 MAX 0.34571 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1188.24 LDB: =============== DONE WITH MIGRATION ================ 1188.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 38827000 285.579 19.8638 -156.476 19.8638 0.239314 -142.157 -156.476 -142.157 -84.1202 GPRESSURE: 38827000 198.962 164.255 -112.737 -16.9047 -4.42589 -200.43 -82.2446 -93.1845 -19.5509 PRESSAVG: 38827000 5.48809 44.5797 -3.06145 44.5797 -6.9827 33.6689 -3.06145 33.6689 -18.8092 GPRESSAVG: 38827000 3.33114 44.3072 -2.35108 42.5183 -7.063 34.1774 -5.85369 34.694 -18.0119 TIMING: 38827000 CPU: 1190.05, 0.00932722/step Wall: 1190.05, 0.00932722/step, 28.9481 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38827000 1892.0452 10625.2923 6889.1920 93.2834 -81292.1166 591.5289 0.0000 0.0000 24514.6723 -36686.1026 311.5356 -61200.7749 -36509.4162 310.9705 67.2326 58.3284 349851.0356 -6.7679 -7.2479 PRESSURE: 38827500 338.95 122.278 -215.545 122.278 -265.31 -202.387 -215.545 -202.387 -547.045 GPRESSURE: 38827500 276.315 -62.8091 -159.849 245.737 -65.6208 -150.861 -302.275 -128.882 -613.051 PRESSAVG: 38827500 0.818647 29.8928 -20.2987 29.8928 -19.9706 17.7664 -20.2987 17.7664 2.79155 GPRESSAVG: 38827500 0.324225 31.2539 -21.2043 28.7193 -21.7447 16.6445 -19.1267 16.6219 2.1789 TIMING: 38827500 CPU: 1194.7, 0.0093078/step Wall: 1194.7, 0.0093078/step, 28.8865 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38827500 1913.3903 10443.6261 6967.9702 107.6875 -81326.1620 526.5412 0.0000 0.0000 24464.2919 -36902.6549 310.8954 -61366.9468 -36721.4882 311.4806 -157.8017 -134.1191 350182.4906 -5.4535 -6.4139 PRESSURE: 38828000 -642.842 -96.8835 129.338 -96.8835 166.157 182.47 129.338 182.47 -229.909 GPRESSURE: 38828000 -658.776 -237.886 234.303 -41.6977 218.431 193.738 21.795 81.918 -253.616 PRESSAVG: 38828000 1.97336 43.0659 -51.3254 43.0659 7.67574 5.36995 -51.3254 5.36995 5.20375 GPRESSAVG: 38828000 0.714271 42.4057 -53.4858 44.6104 6.87199 4.48322 -51.858 6.10178 5.22216 TIMING: 38828000 CPU: 1199.36, 0.00931881/step Wall: 1199.36, 0.00931881/step, 28.9194 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38828000 1894.7837 10427.5869 6938.8219 89.2597 -81495.3573 673.3407 0.0000 0.0000 24464.7902 -37006.7741 310.9017 -61471.5644 -36822.4715 310.7089 -235.5311 -231.3202 350594.5172 4.9509 4.2695 LDB: ============= START OF LOAD BALANCING ============== 1202.76 LDB: ============== END OF LOAD BALANCING =============== 1202.76 LDB: =============== DONE WITH MIGRATION ================ 1202.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1203.13 LDB: Largest compute 1642 load 0.040876 is 12.4% of average load 0.328897 LDB: Average compute 0.011213 is 3.4% of average load 0.328897 LDB: TIME 1203.13 LOAD: AVG 0.328897 MAX 0.359691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1203.14 LOAD: AVG 0.328897 MAX 0.359691 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1203.14 LOAD: AVG 0.328897 MAX 0.346786 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1203.14 LDB: =============== DONE WITH MIGRATION ================ 1203.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 38828500 472.896 299.618 -22.1898 299.618 -97.2799 245.272 -22.1898 245.272 297.357 GPRESSURE: 38828500 515.516 138.419 61.8652 172.607 -82.0904 224.091 57.9807 207.908 279.123 PRESSAVG: 38828500 -41.7549 12.3668 -62.6182 12.3668 50.2703 -2.90908 -62.6182 -2.90908 -28.9321 GPRESSAVG: 38828500 -40.8237 14.5699 -62.8934 12.141 49.9158 -2.51943 -62.9384 -3.02654 -27.7019 TIMING: 38828500 CPU: 1204.02, 0.00931324/step Wall: 1204.02, 0.00931324/step, 28.9008 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38828500 1838.5189 10496.8365 6926.8107 82.9809 -81334.7240 678.6888 0.0000 0.0000 24289.4554 -37021.4327 308.6736 -61310.8881 -36857.9581 310.1765 224.3245 237.5160 352804.5922 -6.8056 -6.2033 PRESSURE: 38829000 -230.37 44.7986 164.939 44.7986 -347.036 107.899 164.939 107.899 -76.7142 GPRESSURE: 38829000 -241.491 66.3181 175.126 34.3053 -222.099 104.301 202.9 40.6491 -113.192 PRESSAVG: 38829000 -23.7267 -14.7825 26.2563 -14.7825 39.7066 32.167 26.2563 32.167 -25.4133 GPRESSAVG: 38829000 -21.9809 -15.2287 24.1516 -15.1732 38.0081 32.4433 27.4041 31.3514 -26.3443 TIMING: 38829000 CPU: 1208.66, 0.00927677/step Wall: 1208.66, 0.00927677/step, 28.7863 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38829000 1844.9372 10451.2843 6909.2645 90.8170 -81494.7455 640.3797 0.0000 0.0000 24452.4493 -37105.6134 310.7449 -61558.0628 -36932.6437 310.0359 -218.0403 -192.2606 349998.6870 -3.1445 -3.4390 PRESSURE: 38829500 213.74 -228.471 -149.71 -228.471 28.98 33.1148 -149.71 33.1148 -98.4003 GPRESSURE: 38829500 337.847 -59.2491 -202.284 -141.016 -81.5943 47.0351 -140.767 62.5662 -87.72 PRESSAVG: 38829500 1.14295 28.0678 39.0455 28.0678 16.751 -26.0724 39.0455 -26.0724 -20.283 GPRESSAVG: 38829500 2.06586 29.7116 41.5487 29.0229 15.8437 -26.8805 40.0869 -23.6774 -20.635 TIMING: 38829500 CPU: 1213.32, 0.00933146/step Wall: 1213.32, 0.00933146/step, 28.9547 hours remaining, 3727.394531 MB of memory in use. ENERGY: 38829500 1885.1723 10343.9806 6895.5684 96.2402 -81288.8281 671.4997 0.0000 0.0000 24596.4034 -36799.9635 312.5743 -61396.3669 -36625.8816 311.0394 48.1065 56.1777 351042.8671 -0.7963 -0.9085 LDB: ============= START OF LOAD BALANCING ============== 1217.67 LDB: ============== END OF LOAD BALANCING =============== 1217.67 LDB: =============== DONE WITH MIGRATION ================ 1217.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1218.04 LDB: Largest compute 3084 load 0.041212 is 12.6% of average load 0.328065 LDB: Average compute 0.011187 is 3.4% of average load 0.328065 LDB: TIME 1218.05 LOAD: AVG 0.328065 MAX 0.370126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3727.39 MB LDB: TIME 1218.05 LOAD: AVG 0.328065 MAX 0.370126 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: TIME 1218.05 LOAD: AVG 0.328065 MAX 0.34589 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3727.39 MB LDB: ============== END OF LOAD BALANCING =============== 1218.05 LDB: =============== DONE WITH MIGRATION ================ 1218.05 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38830000 WRITING COORDINATES TO RESTART FILE AT STEP 38830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38830000 79.1316 200.808 -28.6571 200.808 -83.6173 234.202 -28.6571 234.202 -72.0613 GPRESSURE: 38830000 129.756 238.059 -32.5868 344.231 -121.843 235.169 -278.669 162.909 -60.3159 PRESSAVG: 38830000 -53.8294 31.4978 25.0808 31.4978 33.6056 -3.21782 25.0808 -3.21782 -9.83552 GPRESSAVG: 38830000 -53.6614 32.1041 25.3823 30.7843 31.3557 -3.21219 27.1434 -3.76209 -10.3006 TIMING: 38830000 CPU: 1218.03, 0.00940947/step Wall: 1218.03, 0.00940947/step, 29.1955 hours remaining, 3733.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38830000 1942.9191 10528.1108 6857.9429 82.6199 -81339.4687 620.3292 0.0000 0.0000 24295.1852 -37012.3615 308.7464 -61307.5467 -36842.2096 309.9652 -25.5157 -17.4677 350669.0521 -10.0198 -10.8688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38830000 PRESSURE: 38830500 -199.604 -165.424 -355.864 -165.424 605.416 270.076 -355.864 270.076 485.565 GPRESSURE: 38830500 -221.7 -167.001 -388.845 106.709 578.486 301.723 -126.83 186.741 644.089 PRESSAVG: 38830500 -22.4633 -54.3444 43.9075 -54.3444 12.4819 -31.284 43.9075 -31.284 -3.65561 GPRESSAVG: 38830500 -23.3184 -56.1036 45.2629 -54.1724 12.7277 -30.4398 44.5417 -31.2119 -3.17692 TIMING: 38830500 CPU: 1222.66, 0.00926258/step Wall: 1222.66, 0.00926258/step, 28.7385 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38830500 1865.6523 10598.5624 6914.9155 82.1631 -81709.8740 893.3982 0.0000 0.0000 24324.6326 -37030.5499 309.1206 -61355.1825 -36857.7018 309.6817 297.1257 333.6252 350275.4183 -4.5457 -4.5892 PRESSURE: 38831000 168.329 -1.57213 -106.025 -1.57213 305.071 362.35 -106.025 362.35 403.009 GPRESSURE: 38831000 338.806 9.03378 72.5983 182.709 238.348 257.777 -181.164 369.353 357.732 PRESSAVG: 38831000 8.05257 -4.57166 65.7392 -4.57166 16.9978 63.8819 65.7392 63.8819 10.0658 GPRESSAVG: 38831000 8.40741 -3.32435 63.1721 -4.59128 17.6303 64.175 67.2761 61.7758 10.5523 TIMING: 38831000 CPU: 1227.3, 0.00928584/step Wall: 1227.3, 0.00928584/step, 28.8093 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38831000 1870.3204 10419.5409 6892.7313 90.7731 -81516.6464 780.4632 0.0000 0.0000 24547.0093 -36915.8082 311.9466 -61462.8175 -36735.4640 310.5738 292.1365 311.6283 351997.3802 11.7054 12.1967 LDB: ============= START OF LOAD BALANCING ============== 1232.57 LDB: ============== END OF LOAD BALANCING =============== 1232.57 LDB: =============== DONE WITH MIGRATION ================ 1232.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1232.95 LDB: Largest compute 3084 load 0.042845 is 13.1% of average load 0.326837 LDB: Average compute 0.011192 is 3.4% of average load 0.326837 LDB: TIME 1232.96 LOAD: AVG 0.326837 MAX 0.370159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3733.39 MB LDB: TIME 1232.96 LOAD: AVG 0.326837 MAX 0.370159 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: TIME 1232.96 LOAD: AVG 0.326837 MAX 0.344439 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: ============== END OF LOAD BALANCING =============== 1232.96 LDB: =============== DONE WITH MIGRATION ================ 1232.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 38831500 -366.635 127.727 -406.327 127.727 -711.941 18.676 -406.327 18.676 -653.343 GPRESSURE: 38831500 -350.644 241.231 -466.117 194.945 -561.739 97.4554 -281.624 6.82425 -792.545 PRESSAVG: 38831500 12.9107 48.4948 -16.0956 48.4948 -46.9156 48.7452 -16.0956 48.7452 -13.5348 GPRESSAVG: 38831500 14.29 48.2038 -14.5353 50.6058 -46.0478 46.9369 -16.8392 49.2626 -15.298 TIMING: 38831500 CPU: 1231.99, 0.00936569/step Wall: 1231.99, 0.00936569/step, 29.0557 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38831500 1873.6896 10512.0873 6916.0818 97.8181 -81262.2582 602.3910 0.0000 0.0000 24228.5887 -37031.6018 307.9001 -61260.1904 -36850.8206 310.3918 -577.3066 -568.3092 352176.3247 -15.8466 -15.6853 PRESSURE: 38832000 410.483 299.655 66.7062 299.655 394.422 46.2023 66.7062 46.2023 654.457 GPRESSURE: 38832000 437.24 362.685 -8.76464 156.078 373.294 -126.832 -23.279 38.2549 627.838 PRESSAVG: 38832000 -33.8855 49.0345 1.96642 49.0345 23.7122 49.5582 1.96642 49.5582 -2.0789 GPRESSAVG: 38832000 -33.283 50.3981 0.519177 48.2497 23.2208 48.5984 1.24645 49.4712 -2.07617 TIMING: 38832000 CPU: 1236.66, 0.00933842/step Wall: 1236.66, 0.00933842/step, 28.9699 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38832000 1879.4232 10516.9772 6850.6811 83.0314 -81574.5808 825.7529 0.0000 0.0000 24207.9007 -37210.8143 307.6372 -61418.7150 -37032.0269 309.9412 486.4538 479.4574 351188.5476 -4.0841 -4.0461 PRESSURE: 38832500 -130.942 -208.107 17.3324 -208.107 -655.068 42.925 17.3324 42.925 37.5665 GPRESSURE: 38832500 -88.942 -43.5058 61.1885 -59.8196 -493.555 19.7714 -130.015 316.31 -91.3531 PRESSAVG: 38832500 -54.4367 -38.988 12.0861 -38.988 34.1043 71.4829 12.0861 71.4829 -2.18191 GPRESSAVG: 38832500 -54.8602 -39.1911 13.66 -39.836 34.2267 73.0585 11.0457 70.4846 -2.25842 TIMING: 38832500 CPU: 1241.35, 0.00939486/step Wall: 1241.35, 0.00939486/step, 29.1436 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38832500 1893.5685 10477.9149 6865.2207 92.4944 -81495.0894 611.7050 0.0000 0.0000 24273.1240 -37281.0621 308.4660 -61554.1861 -37098.6757 309.2554 -249.4812 -224.6167 351379.7127 -7.5048 -7.6306 LDB: ============= START OF LOAD BALANCING ============== 1247.53 LDB: ============== END OF LOAD BALANCING =============== 1247.53 LDB: =============== DONE WITH MIGRATION ================ 1247.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1247.9 LDB: Largest compute 166 load 0.042803 is 13.0% of average load 0.328338 LDB: Average compute 0.011196 is 3.4% of average load 0.328338 LDB: TIME 1247.91 LOAD: AVG 0.328338 MAX 0.360373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3733.39 MB LDB: TIME 1247.91 LOAD: AVG 0.328338 MAX 0.360373 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: TIME 1247.91 LOAD: AVG 0.328338 MAX 0.346153 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: ============== END OF LOAD BALANCING =============== 1247.91 LDB: =============== DONE WITH MIGRATION ================ 1247.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 38833000 -64.0564 175.607 92.2032 175.607 272.443 -306.364 92.2032 -306.364 53.4459 GPRESSURE: 38833000 88.9248 199.776 34.8958 201.244 243.587 -240.728 111.26 -163.077 -37.9336 PRESSAVG: 38833000 -10.5819 -26.4252 14.5876 -26.4252 -30.0767 -0.307705 14.5876 -0.307705 21.8552 GPRESSAVG: 38833000 -8.70127 -25.0517 14.4732 -27.3384 -29.6421 -0.449966 14.1346 -0.383059 22.3702 TIMING: 38833000 CPU: 1246.01, 0.00931959/step Wall: 1246.01, 0.00931959/step, 28.9089 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38833000 1894.0727 10409.0827 6872.4985 89.9011 -81448.2491 735.4918 0.0000 0.0000 24477.3630 -36969.8393 311.0615 -61447.2023 -36791.5074 310.0002 87.2775 98.1928 350942.8308 -6.2678 -5.3244 PRESSURE: 38833500 -839.33 -135.821 -198.17 -135.821 -352.228 -173.021 -198.17 -173.021 -64.8515 GPRESSURE: 38833500 -861.907 -37.9121 -358.888 -95.8116 -288.728 -58.9082 -98.3968 -253.181 -128.46 PRESSAVG: 38833500 -71.6879 6.08142 -17.1166 6.08142 41.743 -18.7181 -17.1166 -18.7181 20.6008 GPRESSAVG: 38833500 -69.8632 5.13211 -15.4248 6.10508 42.7073 -19.0109 -17.558 -19.2004 19.0843 TIMING: 38833500 CPU: 1250.7, 0.00936423/step Wall: 1250.7, 0.00936423/step, 29.046 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38833500 1931.4131 10455.0659 6867.2642 86.4490 -81639.1473 582.4852 0.0000 0.0000 24442.9913 -37273.4786 310.6247 -61716.4700 -37100.4802 309.9401 -418.8032 -426.3651 351240.1404 -3.1147 -2.6905 PRESSURE: 38834000 -342.951 -61.4209 -75.4531 -61.4209 218.498 196.887 -75.4531 196.887 571.098 GPRESSURE: 38834000 -277.14 -161.403 15.6756 -162.273 286.986 293.773 16.5477 71.682 545.93 PRESSAVG: 38834000 -17.4295 16.0155 10.5633 16.0155 2.07719 27.4735 10.5633 27.4735 -26.7545 GPRESSAVG: 38834000 -18.6804 15.7333 9.30872 16.9389 1.03473 26.3667 10.4124 27.66 -25.4962 TIMING: 38834000 CPU: 1255.35, 0.00930382/step Wall: 1255.35, 0.00930382/step, 28.8574 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38834000 1931.9678 10443.0225 6905.0862 84.1105 -81645.1576 864.8595 0.0000 0.0000 24330.2627 -37085.8484 309.1921 -61416.1111 -36914.4539 308.8380 148.8815 185.2585 349936.1716 -14.0356 -14.3806 PRESSURE: 38834500 -706.891 -272.818 -234.174 -272.818 -387.11 227.191 -234.174 227.191 -558.733 GPRESSURE: 38834500 -605.633 -93.3755 -124.99 -125.423 -453.877 333.983 -297.688 86.4564 -540.913 PRESSAVG: 38834500 -58.1973 43.8209 51.8455 43.8209 76.8064 71.6717 51.8455 71.6717 -14.3681 GPRESSAVG: 38834500 -56.9118 44.0006 52.2795 43.4119 77.5741 72.7203 49.4939 72.58 -14.4875 TIMING: 38834500 CPU: 1260.03, 0.00936722/step Wall: 1260.03, 0.00936722/step, 29.0527 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38834500 1937.4105 10476.2943 6893.8509 80.6103 -81415.5586 432.6859 0.0000 0.0000 24504.7830 -37089.9237 311.4100 -61594.7067 -36907.1845 310.3194 -550.9113 -533.4745 350410.2289 1.4137 2.0583 LDB: ============= START OF LOAD BALANCING ============== 1262.49 LDB: ============== END OF LOAD BALANCING =============== 1262.49 LDB: =============== DONE WITH MIGRATION ================ 1262.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1262.87 LDB: Largest compute 1382 load 0.042500 is 12.9% of average load 0.329118 LDB: Average compute 0.011240 is 3.4% of average load 0.329118 LDB: TIME 1262.87 LOAD: AVG 0.329118 MAX 0.361037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3733.39 MB LDB: TIME 1262.87 LOAD: AVG 0.329118 MAX 0.361037 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: TIME 1262.88 LOAD: AVG 0.329118 MAX 0.346635 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: ============== END OF LOAD BALANCING =============== 1262.88 LDB: =============== DONE WITH MIGRATION ================ 1262.88 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38835000 WRITING COORDINATES TO RESTART FILE AT STEP 38835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38835000 357.073 124.049 313.124 124.049 -55.1314 488.365 313.124 488.365 586.078 GPRESSURE: 38835000 443.886 63.3724 380.266 -3.20546 35.5172 353.706 15.7067 581.629 475.519 PRESSAVG: 38835000 -8.03908 7.27568 7.70035 7.27568 5.24962 13.6372 7.70035 13.6372 4.19118 GPRESSAVG: 38835000 -6.39363 6.21864 7.63896 8.31746 5.44733 11.9487 7.17655 15.6123 4.57441 TIMING: 38835000 CPU: 1264.7, 0.00933315/step Wall: 1264.7, 0.00933315/step, 28.9457 hours remaining, 3733.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38835000 1895.1881 10565.0178 6907.1583 85.7331 -81782.6003 727.3869 0.0000 0.0000 24466.8323 -37135.2839 310.9277 -61602.1162 -36953.8742 310.5994 296.0065 318.3073 350659.8289 0.4672 1.2094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38835000 PRESSURE: 38835500 -228.455 -585.527 139.185 -585.527 656.667 -66.7573 139.185 -66.7573 676.029 GPRESSURE: 38835500 -91.6828 -436.681 79.4778 -491.754 640.565 -42.0867 148.828 35.8352 614.634 PRESSAVG: 38835500 -11.7593 20.3961 76.2935 20.3961 11.575 40.3019 76.2935 40.3019 8.50004 GPRESSAVG: 38835500 -12.64 21.8033 76.2882 19.001 12.6125 41.7542 77.8608 40.3882 11.1161 TIMING: 38835500 CPU: 1269.37, 0.0093453/step Wall: 1269.37, 0.0093453/step, 28.9821 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38835500 1896.0862 10473.5424 6937.3595 98.0896 -81453.9271 635.8422 0.0000 0.0000 24514.7020 -36898.3053 311.5360 -61413.0073 -36727.3788 310.3552 368.0803 387.8389 349782.4731 2.7719 3.6962 PRESSURE: 38836000 -97.8285 70.9289 -252.239 70.9289 -98.1703 302.39 -252.239 302.39 -362.184 GPRESSURE: 38836000 -120.976 -30.9873 -232.277 56.199 -79.242 225.76 -68.5173 206.326 -244.836 PRESSAVG: 38836000 17.9763 29.0254 15.5867 29.0254 21.6335 66.8229 15.5867 66.8229 11.4202 GPRESSAVG: 38836000 18.4019 29.0635 16.0626 30.3641 21.1617 67.8629 14.0078 66.5232 10.0743 TIMING: 38836000 CPU: 1274.07, 0.00939253/step Wall: 1274.07, 0.00939253/step, 29.1273 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38836000 1926.7861 10496.5124 6912.1655 91.6098 -81333.7391 368.4890 0.0000 0.0000 24428.5134 -37109.6629 310.4407 -61538.1764 -36926.3710 310.5245 -186.0610 -148.3514 350404.1075 17.0100 16.5460 LDB: ============= START OF LOAD BALANCING ============== 1277.46 LDB: ============== END OF LOAD BALANCING =============== 1277.46 LDB: =============== DONE WITH MIGRATION ================ 1277.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1277.83 LDB: Largest compute 798 load 0.042721 is 13.1% of average load 0.326266 LDB: Average compute 0.011178 is 3.4% of average load 0.326266 LDB: TIME 1277.84 LOAD: AVG 0.326266 MAX 0.355762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3733.39 MB LDB: TIME 1277.84 LOAD: AVG 0.326266 MAX 0.355762 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: TIME 1277.84 LOAD: AVG 0.326266 MAX 0.343868 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: ============== END OF LOAD BALANCING =============== 1277.85 LDB: =============== DONE WITH MIGRATION ================ 1277.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 38836500 -202.521 56.989 -21.5214 56.989 -244.444 -192.945 -21.5214 -192.945 419.368 GPRESSURE: 38836500 -244.189 -131.451 107.527 -0.675333 -173.545 -319.955 111.174 -245.624 421.527 PRESSAVG: 38836500 -23.839 -19.3897 41.6263 -19.3897 -41.3574 71.083 41.6263 71.083 29.4951 GPRESSAVG: 38836500 -23.6561 -18.7356 42.1497 -19.8265 -41.3254 69.2534 40.5739 71.2302 28.3151 TIMING: 38836500 CPU: 1278.75, 0.00935805/step Wall: 1278.75, 0.00935805/step, 29.0191 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38836500 1879.7747 10526.5484 6915.2306 86.0607 -81344.9080 452.3379 0.0000 0.0000 24488.0565 -36996.8992 311.1974 -61484.9556 -36815.9965 310.2298 -9.1993 1.2645 350252.4006 -11.9004 -12.2221 PRESSURE: 38837000 165.292 76.196 27.6865 76.196 715.434 198.065 27.6865 198.065 629.901 GPRESSURE: 38837000 236.067 40.861 -46.6391 -23.5489 756.71 105.974 18.281 204.498 589.133 PRESSAVG: 38837000 -34.7555 73.2038 20.2114 73.2038 55.8133 48.1267 20.2114 48.1267 28.3629 GPRESSAVG: 38837000 -34.0824 73.2949 19.6224 72.1769 55.237 48.5688 20.7253 50.1765 29.1957 TIMING: 38837000 CPU: 1283.4, 0.00930021/step Wall: 1283.4, 0.00930021/step, 28.8384 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38837000 1876.8777 10410.5054 6905.6977 86.1387 -81705.8063 1096.2942 0.0000 0.0000 24597.3318 -36732.9608 312.5861 -61330.2926 -36553.4297 311.1465 503.5423 527.3031 349831.5542 16.4736 16.7834 PRESSURE: 38837500 -309.297 43.9929 98.5093 43.9929 238.224 117.609 98.5093 117.609 87.4275 GPRESSURE: 38837500 -176.911 68.7399 60.633 116.779 257.844 42.3238 166.311 147.716 56.6062 PRESSAVG: 38837500 -35.8249 -17.9123 34.2667 -17.9123 9.67646 10.1279 34.2667 10.1279 10.4694 GPRESSAVG: 38837500 -35.2432 -18.9638 34.9361 -15.9936 8.41883 8.83231 33.7551 8.89638 11.4144 TIMING: 38837500 CPU: 1288.06, 0.00932507/step Wall: 1288.06, 0.00932507/step, 28.9142 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38837500 1918.0956 10396.1235 6864.7749 96.9063 -81587.6785 761.6401 0.0000 0.0000 24555.6502 -36994.4879 312.0564 -61550.1381 -36817.1508 311.4065 5.4517 45.8464 349280.4178 -5.2263 -5.1366 LDB: ============= START OF LOAD BALANCING ============== 1292.38 LDB: ============== END OF LOAD BALANCING =============== 1292.38 LDB: =============== DONE WITH MIGRATION ================ 1292.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1292.76 LDB: Largest compute 166 load 0.039450 is 11.9% of average load 0.330195 LDB: Average compute 0.011238 is 3.4% of average load 0.330195 LDB: TIME 1292.76 LOAD: AVG 0.330195 MAX 0.355736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3733.39 MB LDB: TIME 1292.76 LOAD: AVG 0.330195 MAX 0.355736 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: TIME 1292.77 LOAD: AVG 0.330195 MAX 0.348045 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: ============== END OF LOAD BALANCING =============== 1292.77 LDB: =============== DONE WITH MIGRATION ================ 1292.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 38838000 -401.639 -79.8033 -28.6151 -79.8033 -155.279 222.569 -28.6151 222.569 -370.613 GPRESSURE: 38838000 -211.622 -30.7363 -39.7704 9.81271 -219.692 264.395 -7.21647 226.216 -399.842 PRESSAVG: 38838000 -94.3977 14.8066 -0.440228 14.8066 72.3367 -0.786135 -0.440228 -0.786135 35.4523 GPRESSAVG: 38838000 -94.7329 14.702 -0.990045 14.9966 72.0337 0.72436 -0.814742 -0.866177 36.7324 TIMING: 38838000 CPU: 1292.74, 0.00935658/step Wall: 1292.74, 0.00935658/step, 29.0106 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38838000 1891.0305 10542.3390 6915.4712 97.3476 -81348.8296 523.6546 0.0000 0.0000 24277.4645 -37101.5223 308.5212 -61378.9868 -36925.6333 310.8758 -309.1769 -277.0519 349960.2161 4.4638 4.6777 PRESSURE: 38838500 -5.7771 302.467 395.939 302.467 351.304 -34.0301 395.939 -34.0301 121.325 GPRESSURE: 38838500 92.6323 289.288 328.709 305.787 240.392 18.3367 323.637 -87.0456 201.053 PRESSAVG: 38838500 -10.263 0.645891 -9.4131 0.645891 35.6613 -0.299714 -9.4131 -0.299714 -2.44313 GPRESSAVG: 38838500 -8.88339 0.0776128 -7.85573 0.754601 35.9336 -0.597696 -8.85449 -0.311396 -2.96261 TIMING: 38838500 CPU: 1297.41, 0.00935345/step Wall: 1297.41, 0.00935345/step, 28.9996 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38838500 1887.6141 10410.2882 6914.8688 89.3889 -81279.2190 518.1550 0.0000 0.0000 24355.8491 -37103.0548 309.5173 -61458.9039 -36919.6326 310.5351 155.6173 178.0259 349462.9415 7.6517 8.0292 PRESSURE: 38839000 -741.63 -150.997 -339.255 -150.997 -384.531 213.271 -339.255 213.271 -393.204 GPRESSURE: 38839000 -705.456 -170.908 -272.093 -226.949 -359.354 254.096 -275.704 166.538 -402.578 PRESSAVG: 38839000 21.7213 -9.44125 -33.6623 -9.44125 -20.3658 -62.3577 -33.6623 -62.3577 -36.2287 GPRESSAVG: 38839000 19.7594 -10.2861 -33.5244 -10.2195 -18.9705 -62.6256 -33.4793 -61.6054 -35.5923 TIMING: 38839000 CPU: 1302.08, 0.00932795/step Wall: 1302.08, 0.00932795/step, 28.9192 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38839000 1959.7138 10326.7296 6937.6365 83.0574 -81190.9874 493.6318 0.0000 0.0000 24257.3273 -37132.8911 308.2653 -61390.2184 -36950.9573 309.7569 -506.4553 -489.1294 351403.6612 -11.6244 -11.6011 LDB: ============= START OF LOAD BALANCING ============== 1307.36 LDB: ============== END OF LOAD BALANCING =============== 1307.36 LDB: =============== DONE WITH MIGRATION ================ 1307.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1307.73 LDB: Largest compute 3083 load 0.043663 is 13.3% of average load 0.329060 LDB: Average compute 0.011219 is 3.4% of average load 0.329060 LDB: TIME 1307.74 LOAD: AVG 0.32906 MAX 0.354781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3733.39 MB LDB: TIME 1307.74 LOAD: AVG 0.32906 MAX 0.354781 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: TIME 1307.74 LOAD: AVG 0.32906 MAX 0.346879 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3733.39 MB LDB: ============== END OF LOAD BALANCING =============== 1307.74 LDB: =============== DONE WITH MIGRATION ================ 1307.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 38839500 -647.938 -33.7466 199.976 -33.7466 -551.187 -413.841 199.976 -413.841 -365.33 GPRESSURE: 38839500 -588.537 -94.9343 312.584 -50.35 -488.437 -340.698 407.2 -409.542 -398.695 PRESSAVG: 38839500 5.70979 -18.0091 33.6481 -18.0091 -50.0485 -62.1625 33.6481 -62.1625 -7.6612 GPRESSAVG: 38839500 4.20689 -17.0579 33.1243 -18.3173 -50.1061 -64.3054 33.6036 -61.3999 -7.40753 TIMING: 38839500 CPU: 1306.78, 0.00940421/step Wall: 1306.78, 0.00940421/step, 29.1544 hours remaining, 3733.394531 MB of memory in use. ENERGY: 38839500 1970.1171 10410.8080 6957.4272 87.1739 -81085.0488 492.1593 0.0000 0.0000 24437.9107 -36729.4526 310.5601 -61167.3633 -36553.7337 310.2953 -521.4851 -491.8898 350876.1097 -17.3333 -17.7689 WRITING COORDINATES TO DCD FILE AT STEP 38840000 WRITING COORDINATES TO RESTART FILE AT STEP 38840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38840000 -278.373 270.779 56.2387 270.779 14.7921 -360.28 56.2387 -360.28 -436.883 GPRESSURE: 38840000 -224.632 283.528 77.911 362.33 87.482 -288.125 28.2835 -334.791 -496.745 PRESSAVG: 38840000 -3.88713 -31.8489 41.5918 -31.8489 19.2039 -8.39036 41.5918 -8.39036 -4.56001 GPRESSAVG: 38840000 -3.44138 -30.9672 42.871 -31.458 17.834 -7.37723 42.0734 -9.08258 -4.96286 TIMING: 38840000 CPU: 1311.52, 0.00948114/step Wall: 1311.52, 0.00948114/step, 29.3915 hours remaining, 3739.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38840000 1931.7232 10440.9862 6893.0953 92.8768 -81326.8144 702.4226 0.0000 0.0000 24571.3739 -36694.3363 312.2562 -61265.7102 -36513.6921 312.4540 -233.4881 -211.2982 349631.9309 3.5856 3.1432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38840000 PRESSURE: 38840500 -552.796 90.175 30.8156 90.175 218.043 212.969 30.8156 212.969 682.98 GPRESSURE: 38840500 -341.807 50.1368 237.231 121.495 324.188 273.206 63.5555 200.141 530.803 PRESSAVG: 38840500 -25.2201 2.30772 38.2071 2.30772 9.17351 -16.116 38.2071 -16.116 -4.0633 GPRESSAVG: 38840500 -25.304 1.30655 35.9255 1.37186 9.53311 -14.9035 39.8245 -16.0928 -2.64672 TIMING: 38840500 CPU: 1316.22, 0.00941048/step Wall: 1316.22, 0.00941048/step, 29.1712 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38840500 1893.1168 10340.3917 6915.2853 94.8972 -81247.1816 737.8066 0.0000 0.0000 24426.2492 -36839.4349 310.4120 -61265.6841 -36653.1919 311.5911 116.0757 171.0612 350582.3901 -6.7033 -6.1392 LDB: ============= START OF LOAD BALANCING ============== 1322.44 LDB: ============== END OF LOAD BALANCING =============== 1322.44 LDB: =============== DONE WITH MIGRATION ================ 1322.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1322.82 LDB: Largest compute 1140 load 0.040146 is 12.2% of average load 0.329055 LDB: Average compute 0.011239 is 3.4% of average load 0.329055 LDB: TIME 1322.82 LOAD: AVG 0.329055 MAX 0.358552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1322.82 LOAD: AVG 0.329055 MAX 0.358552 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1322.82 LOAD: AVG 0.329055 MAX 0.346392 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1322.83 LDB: =============== DONE WITH MIGRATION ================ 1322.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 38841000 -634.281 202.214 66.2685 202.214 220.836 25.4892 66.2685 25.4892 -44.1687 GPRESSURE: 38841000 -532.704 122.216 6.50193 193.122 172.863 110.244 -16.5029 -51.8137 -0.0836808 PRESSAVG: 38841000 -57.3453 -32.4541 -15.7622 -32.4541 118.86 -57.1532 -15.7622 -57.1532 24.8585 GPRESSAVG: 38841000 -56.8634 -32.9334 -14.9812 -31.8425 118.523 -58.0149 -16.0566 -58.6349 25.1901 TIMING: 38841000 CPU: 1320.92, 0.00939935/step Wall: 1320.92, 0.00939935/step, 29.1354 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38841000 1914.7747 10460.7163 6890.4379 96.5441 -81477.7880 708.1988 0.0000 0.0000 24400.9642 -37006.1520 310.0906 -61407.1162 -36822.0522 311.5525 -152.5378 -119.9747 349869.5908 28.7910 28.9499 PRESSURE: 38841500 103.581 54.1631 -55.831 54.1631 -543.546 39.9668 -55.831 39.9668 135.438 GPRESSURE: 38841500 176.249 -0.0790134 -71.5218 -18.8583 -427.195 119.08 -141.2 33.8372 21.8883 PRESSAVG: 38841500 -49.8913 -35.7365 -8.40789 -35.7365 38.4134 -32.6329 -8.40789 -32.6329 38.0205 GPRESSAVG: 38841500 -50.1233 -34.2509 -7.84152 -36.4878 41.141 -34.1543 -9.44194 -33.0853 39.243 TIMING: 38841500 CPU: 1325.58, 0.00931608/step Wall: 1325.58, 0.00931608/step, 28.876 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38841500 1954.0352 10433.4029 6906.9959 77.2992 -81348.9183 580.6349 0.0000 0.0000 24601.8912 -36794.6591 312.6440 -61396.5503 -36613.6917 311.7132 -101.5087 -76.3524 350359.9835 8.8475 10.0869 PRESSURE: 38842000 -365.832 -53.5845 178.826 -53.5845 -131.12 -44.7845 178.826 -44.7845 -359.702 GPRESSURE: 38842000 -454.93 -42.0039 184.029 -182.881 -266.528 -111.933 92.8044 -72.0062 -94.415 PRESSAVG: 38842000 -36.0648 -66.5036 -3.12229 -66.5036 31.1599 -69.4781 -3.12229 -69.4781 2.59451 GPRESSAVG: 38842000 -34.8747 -64.3825 -2.84114 -67.2418 32.0185 -69.1335 -5.84361 -67.7284 0.705155 TIMING: 38842000 CPU: 1330.24, 0.00930663/step Wall: 1330.24, 0.00930663/step, 28.8454 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38842000 1880.7211 10390.0026 6909.7787 97.1159 -81399.5067 495.6087 0.0000 0.0000 24715.5167 -36910.7631 314.0880 -61626.2797 -36726.7141 310.4899 -285.5515 -271.9575 350871.1975 -0.7701 -0.7170 PRESSURE: 38842500 130.374 413.725 221.796 413.725 -619.714 -195.871 221.796 -195.871 197.103 GPRESSURE: 38842500 -54.1611 323.266 336.442 363.32 -383.082 -183.825 241.146 -183.491 173.31 PRESSAVG: 38842500 -45.917 -9.41414 15.6212 -9.41414 58.5907 21.4261 15.6212 21.4261 2.39588 GPRESSAVG: 38842500 -44.2724 -8.47402 16.2923 -8.24651 59.3954 22.883 15.9297 21.9518 2.8107 TIMING: 38842500 CPU: 1334.89, 0.00930252/step Wall: 1334.89, 0.00930252/step, 28.8313 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38842500 1911.6541 10532.7105 6862.1143 90.3765 -81607.1715 844.2295 0.0000 0.0000 24371.9484 -36994.1381 309.7219 -61366.0865 -36819.0815 311.0326 -97.4126 -87.9776 351033.2154 5.0232 5.9779 LDB: ============= START OF LOAD BALANCING ============== 1337.35 LDB: ============== END OF LOAD BALANCING =============== 1337.35 LDB: =============== DONE WITH MIGRATION ================ 1337.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1337.73 LDB: Largest compute 1316 load 0.040605 is 12.4% of average load 0.327801 LDB: Average compute 0.011194 is 3.4% of average load 0.327801 LDB: TIME 1337.73 LOAD: AVG 0.327801 MAX 0.366233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1337.73 LOAD: AVG 0.327801 MAX 0.366233 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1337.74 LOAD: AVG 0.327801 MAX 0.345429 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1337.74 LDB: =============== DONE WITH MIGRATION ================ 1337.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 38843000 196.612 -417.468 111.015 -417.468 63.3543 319.899 111.015 319.899 236.87 GPRESSURE: 38843000 116.71 -270.126 98.5795 -408.806 86.647 222.878 69.1521 325.598 347.095 PRESSAVG: 38843000 -16.7805 22.3269 16.9256 22.3269 35.2968 -42.8241 16.9256 -42.8241 26.0347 GPRESSAVG: 38843000 -16.1083 19.5628 15.6171 23.5666 36.0514 -43.6131 16.3582 -43.3343 27.2411 TIMING: 38843000 CPU: 1339.57, 0.00935791/step Wall: 1339.57, 0.00935791/step, 29.0017 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38843000 1953.8756 10496.2839 6912.8488 92.0592 -81346.1748 658.5143 0.0000 0.0000 24411.3815 -36821.2116 310.2230 -61232.5930 -36647.3507 310.3232 165.6121 183.4841 349882.9305 14.8503 15.7281 PRESSURE: 38843500 -552.262 -0.926317 86.6201 -0.926317 97.6407 272.568 86.6201 272.568 -74.8363 GPRESSURE: 38843500 -507.541 -148.383 106.397 -137.789 63.3479 116.518 -62.9236 147.722 -57.9473 PRESSAVG: 38843500 -2.17799 28.3732 -52.984 28.3732 -56.1749 -20.8134 -52.984 -20.8134 23.8665 GPRESSAVG: 38843500 -1.70785 27.5227 -51.5228 29.7187 -55.8392 -19.4816 -53.625 -21.859 23.3409 TIMING: 38843500 CPU: 1344.22, 0.00930083/step Wall: 1344.22, 0.00930083/step, 28.8235 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38843500 1912.3369 10560.7583 6877.7161 74.7293 -81606.9275 767.1492 0.0000 0.0000 24661.5111 -36752.7266 313.4017 -61414.2377 -36566.6602 310.7527 -176.4857 -167.3801 350526.0582 -11.4955 -11.4020 PRESSURE: 38844000 422.04 153.539 139.498 153.539 555.72 -229.334 139.498 -229.334 426.933 GPRESSURE: 38844000 615.114 79.7044 72.9635 29.5748 527.629 -100.688 32.067 -9.94122 366.133 PRESSAVG: 38844000 -54.5742 39.3213 -12.3055 39.3213 7.35782 -35.397 -12.3055 -35.397 -15.6059 GPRESSAVG: 38844000 -51.9091 40.2847 -10.9842 39.2444 8.35028 -34.6942 -10.5615 -35.565 -15.7924 TIMING: 38844000 CPU: 1348.91, 0.00938993/step Wall: 1348.91, 0.00938993/step, 29.0984 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38844000 1907.4502 10500.6405 6977.0664 85.9139 -81179.1442 843.2465 0.0000 0.0000 24259.2126 -36605.6140 308.2892 -60864.8266 -36422.3076 311.5235 468.2307 502.9587 350144.7443 -20.9408 -19.7838 LDB: ============= START OF LOAD BALANCING ============== 1352.32 LDB: ============== END OF LOAD BALANCING =============== 1352.32 LDB: =============== DONE WITH MIGRATION ================ 1352.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1352.69 LDB: Largest compute 1140 load 0.042080 is 12.8% of average load 0.329308 LDB: Average compute 0.011223 is 3.4% of average load 0.329308 LDB: TIME 1352.7 LOAD: AVG 0.329308 MAX 0.360196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1352.7 LOAD: AVG 0.329308 MAX 0.360196 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1352.7 LOAD: AVG 0.329308 MAX 0.346874 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1352.7 LDB: =============== DONE WITH MIGRATION ================ 1352.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 38844500 191.318 -226.134 -166.045 -226.134 477.984 51.8695 -166.045 51.8695 -713.88 GPRESSURE: 38844500 99.3752 -197.346 -240.915 -132.768 581.057 289.883 -0.522219 -61.7436 -699.52 PRESSAVG: 38844500 19.1927 10.2452 -4.59321 10.2452 -12.8969 26.1801 -4.59321 26.1801 16.0288 GPRESSAVG: 38844500 19.1226 10.4872 -6.25512 10.2621 -13.5705 27.7391 -4.63054 27.0192 17.4641 TIMING: 38844500 CPU: 1353.59, 0.00935593/step Wall: 1353.59, 0.00935593/step, 28.9917 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38844500 1907.3452 10483.7841 6905.2360 87.1268 -81265.2768 590.8212 0.0000 0.0000 24679.4592 -36611.5043 313.6298 -61290.9634 -36432.6593 311.8193 -14.8591 -6.3627 350808.3358 7.4416 7.6721 WRITING COORDINATES TO DCD FILE AT STEP 38845000 WRITING COORDINATES TO RESTART FILE AT STEP 38845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38845000 -374.041 -159.171 -80.7204 -159.171 -218.183 115.02 -80.7204 115.02 21.0727 GPRESSURE: 38845000 -272.474 -26.1219 -121.203 -85.3474 -255.301 101.653 -200.72 242.374 53.6085 PRESSAVG: 38845000 20.5304 -22.5176 22.5163 -22.5176 27.9071 0.172502 22.5163 0.172502 14.4093 GPRESSAVG: 38845000 20.0746 -18.8999 20.1562 -23.7618 29.1448 1.10595 21.9906 -1.84996 12.0698 TIMING: 38845000 CPU: 1358.25, 0.00932234/step Wall: 1358.25, 0.00932234/step, 28.8863 hours remaining, 3739.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38845000 1877.5922 10449.9885 6927.0882 85.3645 -81268.6939 617.5451 0.0000 0.0000 24525.4839 -36785.6315 311.6730 -61311.1154 -36601.8559 312.4528 -190.3836 -158.0557 351411.5898 20.9489 20.4297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38845000 PRESSURE: 38845500 -328.02 -96.0817 -118.146 -96.0817 -4.11591 -117.988 -118.146 -117.988 -128.915 GPRESSURE: 38845500 -243.417 -264.557 -220.448 -187.61 51.5032 13.7296 96.5931 -207.016 -141.742 PRESSAVG: 38845500 -28.5569 -7.56885 -2.93119 -7.56885 -11.7171 -1.56168 -2.93119 -1.56168 -34.9784 GPRESSAVG: 38845500 -27.1818 -6.4729 -2.78213 -9.06175 -12.0032 -0.592923 -2.1268 -0.257547 -35.1474 TIMING: 38845500 CPU: 1362.9, 0.00929544/step Wall: 1362.9, 0.00929544/step, 28.8017 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38845500 1961.5886 10556.0163 6906.1930 95.1500 -81542.6945 785.5139 0.0000 0.0000 24533.1544 -36705.0784 311.7705 -61238.2328 -36517.4511 310.8604 -153.6834 -111.2187 350884.8507 -25.0842 -24.7775 LDB: ============= START OF LOAD BALANCING ============== 1367.21 LDB: ============== END OF LOAD BALANCING =============== 1367.21 LDB: =============== DONE WITH MIGRATION ================ 1367.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1367.58 LDB: Largest compute 1140 load 0.042603 is 13.0% of average load 0.328211 LDB: Average compute 0.011204 is 3.4% of average load 0.328211 LDB: TIME 1367.59 LOAD: AVG 0.328211 MAX 0.351743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1367.59 LOAD: AVG 0.328211 MAX 0.351743 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1367.59 LOAD: AVG 0.328211 MAX 0.345743 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1367.59 LDB: =============== DONE WITH MIGRATION ================ 1367.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 38846000 -178.41 36.4608 -97.8537 36.4608 224.534 546.957 -97.8537 546.957 18.1426 GPRESSURE: 38846000 -195.424 21.847 -188.913 49.6419 183.779 465.94 105.006 557.621 158.011 PRESSAVG: 38846000 11.9763 -10.0283 -30.4505 -10.0283 -12.2144 14.4099 -30.4505 14.4099 -31.9701 GPRESSAVG: 38846000 13.3443 -10.1583 -29.4008 -10.0441 -12.5054 14.0085 -29.6018 14.2446 -31.1137 TIMING: 38846000 CPU: 1367.55, 0.00930908/step Wall: 1367.55, 0.00930908/step, 28.8426 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38846000 1942.1102 10572.6293 6910.8358 95.8965 -81545.2227 682.2930 0.0000 0.0000 24374.1817 -36967.2762 309.7503 -61341.4579 -36792.0038 311.8955 21.4222 48.7887 350576.1562 -10.7361 -10.0916 PRESSURE: 38846500 -130.224 -73.9793 128.572 -73.9793 318.521 105.728 128.572 105.728 -64.9673 GPRESSURE: 38846500 -90.2411 -94.9756 155.062 -55.8433 409.519 215.886 6.93163 121.327 -170.707 PRESSAVG: 38846500 -86.0737 -33.9879 -71.3909 -33.9879 78.2097 -17.3981 -71.3909 -17.3981 -22.6905 GPRESSAVG: 38846500 -86.2236 -31.7882 -74.4972 -34.5498 78.6478 -18.7444 -69.845 -18.4554 -22.5323 TIMING: 38846500 CPU: 1372.22, 0.00933374/step Wall: 1372.22, 0.00933374/step, 28.9177 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38846500 1928.3090 10499.7780 6911.1872 99.4824 -81444.0963 671.8714 0.0000 0.0000 24408.3903 -36925.0780 310.1850 -61333.4684 -36747.0633 310.5415 41.1097 49.5236 350973.0722 -10.1848 -10.0360 PRESSURE: 38847000 467.293 -355.262 -113.043 -355.262 39.4763 -15.4314 -113.043 -15.4314 -84.7816 GPRESSURE: 38847000 466.881 -321.452 -111.2 -267.135 90.5401 -30.872 -203.709 -196.079 -36.6605 PRESSAVG: 38847000 29.2159 55.9519 -55.5806 55.9519 28.6285 25.854 -55.5806 25.854 22.2323 GPRESSAVG: 38847000 28.2425 55.5881 -55.8168 53.4955 28.0071 26.904 -55.192 24.8887 24.5498 TIMING: 38847000 CPU: 1376.91, 0.00937994/step Wall: 1376.91, 0.00937994/step, 29.0596 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38847000 1894.3943 10356.1246 6903.6675 84.8919 -81828.3753 885.4174 0.0000 0.0000 24527.2872 -37176.5924 311.6960 -61703.8796 -36999.0280 309.6170 140.6627 173.5869 347935.6181 26.6922 26.9331 LDB: ============= START OF LOAD BALANCING ============== 1382.17 LDB: ============== END OF LOAD BALANCING =============== 1382.17 LDB: =============== DONE WITH MIGRATION ================ 1382.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1382.54 LDB: Largest compute 1382 load 0.041190 is 12.5% of average load 0.328725 LDB: Average compute 0.011238 is 3.4% of average load 0.328725 LDB: TIME 1382.54 LOAD: AVG 0.328725 MAX 0.354407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1382.55 LOAD: AVG 0.328725 MAX 0.354407 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1382.55 LOAD: AVG 0.328725 MAX 0.346514 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1382.55 LDB: =============== DONE WITH MIGRATION ================ 1382.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 38847500 -416.855 391.737 13.7915 391.737 -116.67 49.1585 13.7915 49.1585 232.42 GPRESSURE: 38847500 -485.409 192.741 185.11 551.26 4.49857 28.0264 185.381 -132.521 257.227 PRESSAVG: 38847500 -21.4221 9.02234 -13.1063 9.02234 47.6158 -28.0582 -13.1063 -28.0582 10.6232 GPRESSAVG: 38847500 -22.7871 7.01042 -11.6768 9.57914 48.2683 -28.5541 -11.7883 -27.2006 9.28494 TIMING: 38847500 CPU: 1381.58, 0.00934477/step Wall: 1381.58, 0.00934477/step, 28.9493 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38847500 1866.8628 10502.1222 6931.3577 101.9104 -81747.4760 762.6041 0.0000 0.0000 24329.3532 -37253.2656 309.1806 -61582.6188 -37086.7497 309.8892 -100.3680 -74.5610 349693.8844 12.2723 11.5887 PRESSURE: 38848000 -602.558 228.465 20.003 228.465 -509.45 344.386 20.003 344.386 -31.027 GPRESSURE: 38848000 -591.667 232.758 -18.0739 163.67 -430.933 258.816 -4.11484 368.264 -62.5232 PRESSAVG: 38848000 -30.9896 63.1784 68.348 63.1784 10.5608 39.3873 68.348 39.3873 -24.676 GPRESSAVG: 38848000 -30.4119 64.5286 68.6412 61.523 10.6936 38.5862 65.822 42.4566 -24.6433 TIMING: 38848000 CPU: 1386.25, 0.0093307/step Wall: 1386.25, 0.0093307/step, 28.9044 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38848000 1856.7454 10469.8535 6933.5913 81.5029 -81717.3438 595.9476 0.0000 0.0000 24475.6951 -37304.0080 311.0403 -61779.7031 -37117.2785 309.1664 -381.0115 -361.7078 349738.6509 -15.0349 -14.7872 PRESSURE: 38848500 314.977 448.325 -151.273 448.325 -183.01 44.0216 -151.273 44.0216 100.505 GPRESSURE: 38848500 200.966 358.452 -150.07 542.833 -89.399 122.535 -241.234 -4.82083 206.948 PRESSAVG: 38848500 -54.2508 89.8467 1.20462 89.8467 19.9853 -55.2583 1.20462 -55.2583 -14.3921 GPRESSAVG: 38848500 -53.9552 87.7419 -0.569112 89.4363 20.5163 -54.3471 2.08916 -57.5982 -12.8055 TIMING: 38848500 CPU: 1390.92, 0.00934849/step Wall: 1390.92, 0.00934849/step, 28.9582 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38848500 1907.6201 10451.1756 6898.2526 109.3676 -81788.9002 831.2818 0.0000 0.0000 24343.2379 -37247.9647 309.3570 -61591.2026 -37077.9756 310.0249 77.4910 106.1719 349112.9546 -16.2192 -15.4148 LDB: ============= START OF LOAD BALANCING ============== 1397.13 LDB: ============== END OF LOAD BALANCING =============== 1397.13 LDB: =============== DONE WITH MIGRATION ================ 1397.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1397.51 LDB: Largest compute 3083 load 0.041237 is 12.5% of average load 0.329160 LDB: Average compute 0.011240 is 3.4% of average load 0.329160 LDB: TIME 1397.51 LOAD: AVG 0.32916 MAX 0.358184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1397.51 LOAD: AVG 0.32916 MAX 0.358184 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1397.52 LOAD: AVG 0.32916 MAX 0.347039 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1397.52 LDB: =============== DONE WITH MIGRATION ================ 1397.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 38849000 149.581 163.692 53.9327 163.692 35.7235 -93.6713 53.9327 -93.6713 138.917 GPRESSURE: 38849000 246.991 194.856 84.9803 282.448 52.6582 -79.1506 -11.7644 -146.735 100.026 PRESSAVG: 38849000 -13.9771 60.1491 -19.7328 60.1491 53.0017 20.4874 -19.7328 20.4874 14.5849 GPRESSAVG: 38849000 -13.3 61.569 -20.0276 58.7656 52.9629 22.5202 -19.3928 18.7096 14.187 TIMING: 38849000 CPU: 1395.62, 0.00940003/step Wall: 1395.62, 0.00940003/step, 29.1166 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38849000 1931.8748 10601.3442 6843.0749 86.3732 -81784.1947 613.3324 0.0000 0.0000 24422.1391 -37286.0562 310.3597 -61708.1953 -37104.4569 309.9619 108.0740 133.2251 348606.6753 17.8698 17.9500 PRESSURE: 38849500 -268.019 67.8307 -355.745 67.8307 -361.164 180.991 -355.745 180.991 -411.348 GPRESSURE: 38849500 -310.577 243.102 -220.434 -99.8348 -314.682 178.438 -290.022 134.12 -309.879 PRESSAVG: 38849500 -10.8099 -44.0413 -30.8415 -44.0413 50.8834 20.7957 -30.8415 20.7957 5.12932 GPRESSAVG: 38849500 -10.7381 -44.941 -30.1065 -41.7417 51.1119 18.0958 -31.157 20.8369 7.0476 TIMING: 38849500 CPU: 1400.33, 0.00941149/step Wall: 1400.33, 0.00941149/step, 29.1508 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38849500 1912.8266 10476.4326 6959.0073 102.9606 -81280.1756 439.4260 0.0000 0.0000 24219.3192 -37170.2034 307.7823 -61389.5226 -36991.4832 309.5084 -346.8439 -311.7129 348581.0976 15.0676 15.8071 WRITING COORDINATES TO DCD FILE AT STEP 38850000 WRITING COORDINATES TO RESTART FILE AT STEP 38850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38850000 -521.237 322.716 -95.6096 322.716 188.248 -73.1197 -95.6096 -73.1197 -300.298 GPRESSURE: 38850000 -417.333 321.589 16.3308 266.378 197.748 86.2616 -270.94 -162.229 -367.998 PRESSAVG: 38850000 -38.9344 5.50239 -16.013 5.50239 21.7583 -11.7407 -16.013 -11.7407 6.06794 GPRESSAVG: 38850000 -39.1542 4.91847 -17.9671 6.26497 21.8897 -12.4637 -18.3514 -11.2941 7.25258 TIMING: 38850000 CPU: 1405.01, 0.00937517/step Wall: 1405.01, 0.00937517/step, 29.037 hours remaining, 3739.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38850000 1906.7966 10398.6752 6890.8081 94.9528 -81813.5314 783.9275 0.0000 0.0000 24403.5873 -37334.7839 310.1240 -61738.3712 -37157.6721 309.5764 -211.0955 -195.8607 350086.6948 -3.7027 -3.3373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38850000 PRESSURE: 38850500 -221.021 -30.8743 -27.7064 -30.8743 -197.822 66.8331 -27.7064 66.8331 202.901 GPRESSURE: 38850500 -164.381 212.4 107.537 -82.1214 -235.325 25.6032 -46.5556 45.2343 302.255 PRESSAVG: 38850500 -81.6271 46.5685 36.0878 46.5685 94.1314 -24.0064 36.0878 -24.0064 10.1998 GPRESSAVG: 38850500 -81.1859 46.9948 35.5454 48.3854 93.5156 -22.6614 37.3765 -27.0979 9.95847 TIMING: 38850500 CPU: 1409.65, 0.0092727/step Wall: 1409.65, 0.0092727/step, 28.7183 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38850500 1922.7589 10550.7309 6880.6048 81.5217 -81644.9150 656.8371 0.0000 0.0000 24503.4182 -37049.0432 311.3926 -61552.4614 -36868.6198 310.0415 -71.9806 -32.4838 350080.4311 7.5680 7.4294 LDB: ============= START OF LOAD BALANCING ============== 1412.11 LDB: ============== END OF LOAD BALANCING =============== 1412.11 LDB: =============== DONE WITH MIGRATION ================ 1412.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1412.49 LDB: Largest compute 1140 load 0.041177 is 12.5% of average load 0.329540 LDB: Average compute 0.011233 is 3.4% of average load 0.329540 LDB: TIME 1412.49 LOAD: AVG 0.32954 MAX 0.35436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1412.49 LOAD: AVG 0.32954 MAX 0.35436 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1412.49 LOAD: AVG 0.32954 MAX 0.347317 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1412.5 LDB: =============== DONE WITH MIGRATION ================ 1412.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 38851000 9.90583 22.2484 199.817 22.2484 -301.973 -14.1375 199.817 -14.1375 -152.711 GPRESSURE: 38851000 68.1142 -12.0941 225.705 -17.226 -255.69 145.712 209.371 47.1181 -219.133 PRESSAVG: 38851000 59.7804 12.953 31.0081 12.953 -18.6165 13.0471 31.0081 13.0471 -15.8444 GPRESSAVG: 38851000 57.9223 12.2071 32.3111 11.9895 -17.5388 11.6538 29.9099 14.4664 -15.4919 TIMING: 38851000 CPU: 1414.31, 0.00931088/step Wall: 1414.31, 0.00931088/step, 28.8353 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38851000 1894.8168 10529.4799 6932.4165 91.5746 -81403.2914 594.5564 0.0000 0.0000 24375.2826 -36985.1645 309.7643 -61360.4471 -36801.9755 311.0247 -148.2596 -135.5697 349866.6941 8.4399 8.2972 PRESSURE: 38851500 -558.941 -244.998 5.26727 -244.998 459.49 -93.5318 5.26727 -93.5318 309.66 GPRESSURE: 38851500 -601.279 -300.114 -37.0101 -307.488 452.522 38.8808 -13.1799 -99.3612 380.253 PRESSAVG: 38851500 -51.2841 23.2044 -11.9934 23.2044 -22.1487 -61.402 -11.9934 -61.402 -10.0159 GPRESSAVG: 38851500 -52.2685 23.0606 -10.9801 24.5282 -22.1562 -60.9288 -12.5089 -61.9659 -9.73575 TIMING: 38851500 CPU: 1418.95, 0.00928443/step Wall: 1418.95, 0.00928443/step, 28.7521 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38851500 1939.5381 10411.6749 6857.3066 85.6531 -81693.8946 525.1729 0.0000 0.0000 24569.1773 -37305.3716 312.2283 -61874.5490 -37122.4670 310.4951 70.0697 77.1653 349355.3052 -27.8162 -28.0535 PRESSURE: 38852000 -7.89647 34.3112 67.3812 34.3112 -86.0994 -59.7986 67.3812 -59.7986 694.968 GPRESSURE: 38852000 10.847 -68.4594 271.918 57.4732 -82.4353 -66.2192 -25.6631 -34.7275 658.716 PRESSAVG: 38852000 22.3455 12.5449 11.2389 12.5449 11.9572 -49.0836 11.2389 -49.0836 17.7368 GPRESSAVG: 38852000 24.6518 13.2217 12.5361 12.8692 10.2579 -50.9662 11.3943 -48.1073 17.4303 TIMING: 38852000 CPU: 1423.61, 0.00932208/step Wall: 1423.61, 0.00932208/step, 28.8674 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38852000 1856.2553 10392.6421 6937.3420 93.5510 -81599.6743 517.6082 0.0000 0.0000 24447.8221 -37354.4536 310.6861 -61802.2757 -37171.2214 309.5711 200.3239 195.7092 348825.1118 17.3465 17.4467 LDB: ============= START OF LOAD BALANCING ============== 1427.01 LDB: ============== END OF LOAD BALANCING =============== 1427.01 LDB: =============== DONE WITH MIGRATION ================ 1427.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1427.39 LDB: Largest compute 1140 load 0.043422 is 13.2% of average load 0.329042 LDB: Average compute 0.011233 is 3.4% of average load 0.329042 LDB: TIME 1427.39 LOAD: AVG 0.329042 MAX 0.358663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1427.39 LOAD: AVG 0.329042 MAX 0.358663 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1427.39 LOAD: AVG 0.329042 MAX 0.346865 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1427.4 LDB: =============== DONE WITH MIGRATION ================ 1427.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 38852500 189.437 350.638 -31.6509 350.638 216.441 -220.744 -31.6509 -220.744 403.784 GPRESSURE: 38852500 212.576 248.518 -136.414 488.397 381.411 -187.21 -233.636 -323.969 294.778 PRESSAVG: 38852500 35.7369 102.546 30.2348 102.546 8.61406 -34.3098 30.2348 -34.3098 31.332 GPRESSAVG: 38852500 34.5747 104.641 29.9834 102.609 9.45509 -35.6752 28.847 -34.8323 31.004 TIMING: 38852500 CPU: 1428.32, 0.00941378/step Wall: 1428.32, 0.00941378/step, 29.15 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38852500 1954.4135 10469.6439 6935.0396 76.6892 -81572.6891 666.9365 0.0000 0.0000 24324.6711 -37145.2953 309.1211 -61469.9664 -36975.2783 310.0366 269.8874 296.2550 349810.3035 25.2276 25.0113 PRESSURE: 38853000 -322.243 -372.009 145.857 -372.009 -77.2079 150.909 145.857 150.909 -581.403 GPRESSURE: 38853000 -230.905 -358.392 114.908 -310.753 -160.908 296.829 9.91508 293.413 -452.299 PRESSAVG: 38853000 10.016 32.9918 14.3307 32.9918 32.9924 -4.78986 14.3307 -4.78986 38.0543 GPRESSAVG: 38853000 10.063 30.6869 16.9534 33.4059 30.3487 -4.55764 14.7769 -4.94293 38.8615 TIMING: 38853000 CPU: 1432.98, 0.00932227/step Wall: 1432.98, 0.00932227/step, 28.8654 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38853000 1903.8933 10389.8991 6908.7866 84.9725 -81405.9346 471.8756 0.0000 0.0000 24669.3134 -36977.1942 313.5008 -61646.5075 -36790.9612 310.4983 -326.9512 -281.3707 349519.1368 27.0209 26.4244 PRESSURE: 38853500 -385.417 254.466 113.9 254.466 -236.494 -189.226 113.9 -189.226 -99.6822 GPRESSURE: 38853500 -335.466 155.149 186.842 150.475 -269.934 -89.8224 -14.1868 -45.0433 -122.751 PRESSAVG: 38853500 -46.786 46.1356 -16.0795 46.1356 4.58354 -5.53484 -16.0795 -5.53484 7.77857 GPRESSAVG: 38853500 -47.0961 44.8793 -17.135 45.27 4.44038 -3.12207 -15.1234 -5.53339 8.11683 TIMING: 38853500 CPU: 1437.67, 0.00939037/step Wall: 1437.67, 0.00939036/step, 29.0749 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38853500 1985.8847 10481.4073 6936.7681 83.8866 -81471.7064 557.3325 0.0000 0.0000 24441.8904 -36984.5368 310.6107 -61426.4272 -36813.0961 310.7905 -240.5311 -242.7168 349740.3973 -11.4746 -11.5130 LDB: ============= START OF LOAD BALANCING ============== 1442 LDB: ============== END OF LOAD BALANCING =============== 1442 LDB: =============== DONE WITH MIGRATION ================ 1442 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1442.38 LDB: Largest compute 3381 load 0.042316 is 12.9% of average load 0.328966 LDB: Average compute 0.011254 is 3.4% of average load 0.328966 LDB: TIME 1442.38 LOAD: AVG 0.328966 MAX 0.353012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1442.38 LOAD: AVG 0.328966 MAX 0.353012 PROXIES: TOTAL 1104 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1442.39 LOAD: AVG 0.328966 MAX 0.346777 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1442.39 LDB: =============== DONE WITH MIGRATION ================ 1442.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 38854000 287.699 41.7323 295.462 41.7323 285.471 -333.862 295.462 -333.862 -309.471 GPRESSURE: 38854000 205.016 0.0959961 370.331 164.312 404.694 -411.113 112.758 -198.079 -331.07 PRESSAVG: 38854000 -22.3652 32.0744 -9.80958 32.0744 -0.715359 -45.8671 -9.80958 -45.8671 13.1346 GPRESSAVG: 38854000 -23.0675 31.3039 -7.24353 33.3762 0.558588 -43.9876 -13.2694 -46.062 13.8686 TIMING: 38854000 CPU: 1442.33, 0.00932141/step Wall: 1442.33, 0.00932141/step, 28.8601 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38854000 1920.5211 10390.3305 6906.4010 93.0011 -81600.9864 777.7366 0.0000 0.0000 24538.2595 -36974.7365 311.8354 -61512.9960 -36806.7225 310.1110 87.8997 92.8802 349753.3552 -3.3153 -2.8801 PRESSURE: 38854500 -255.547 -291.279 -26.6457 -291.279 -323.16 316.491 -26.6457 316.491 621.681 GPRESSURE: 38854500 -175.803 -572.597 128.448 -102.215 -220.163 360.189 -261.863 260.893 508.933 PRESSAVG: 38854500 -41.6525 43.5756 4.49134 43.5756 34.4389 16.7644 4.49134 16.7644 7.39517 GPRESSAVG: 38854500 -42.8542 42.6057 4.13063 42.5495 34.7684 14.4949 6.72754 19.3233 8.47317 TIMING: 38854500 CPU: 1447.01, 0.00936045/step Wall: 1447.01, 0.00936045/step, 28.9797 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38854500 1936.1045 10480.9894 6930.1892 95.7347 -81497.9765 714.7333 0.0000 0.0000 24450.1366 -36890.0888 310.7155 -61340.2254 -36710.8242 311.1077 14.3248 37.6555 349015.3684 0.0605 0.1291 WRITING COORDINATES TO DCD FILE AT STEP 38855000 WRITING COORDINATES TO RESTART FILE AT STEP 38855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38855000 -115.213 -34.7646 162.555 -34.7646 182.68 -282.386 162.555 -282.386 327.821 GPRESSURE: 38855000 -107.536 31.8169 216.819 -116.09 238.071 -235.229 144.151 -226.598 380.364 PRESSAVG: 38855000 -100.474 12.9764 -1.51162 12.9764 24.1577 4.16249 -1.51162 4.16249 -32.999 GPRESSAVG: 38855000 -100.149 14.1966 -3.45141 10.8547 23.0517 3.91486 -1.06594 2.78034 -31.6353 TIMING: 38855000 CPU: 1451.67, 0.00930684/step Wall: 1451.67, 0.00930684/step, 28.8124 hours remaining, 3739.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38855000 1906.7075 10526.9562 6893.0156 100.5811 -81595.4610 632.1840 0.0000 0.0000 24664.3167 -36871.6999 313.4373 -61536.0165 -36700.2833 310.6309 131.7625 170.2995 350411.2608 -36.4383 -36.2443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38855000 LDB: ============= START OF LOAD BALANCING ============== 1456.93 LDB: ============== END OF LOAD BALANCING =============== 1456.93 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1456.94 LDB: ============= START OF LOAD BALANCING ============== 1457.31 LDB: Largest compute 3084 load 0.042040 is 12.9% of average load 0.327057 LDB: Average compute 0.011148 is 3.4% of average load 0.327057 LDB: TIME 1457.31 LOAD: AVG 0.327057 MAX 0.351022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1457.31 LOAD: AVG 0.327057 MAX 0.351022 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1457.32 LOAD: AVG 0.327057 MAX 0.344662 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1457.32 LDB: =============== DONE WITH MIGRATION ================ 1457.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 38855500 549.454 288.387 -190.773 288.387 117.113 -103.408 -190.773 -103.408 -151.215 GPRESSURE: 38855500 424.943 301.167 -178.56 220.824 233.918 -155.716 -130.858 68.6766 -6.62226 PRESSAVG: 38855500 -65.7199 12.3518 -26.5869 12.3518 52.2726 -62.5695 -26.5869 -62.5695 -12.3672 GPRESSAVG: 38855500 -66.1293 9.65092 -27.4458 12.5155 53.7755 -64.3992 -28.4034 -61.4958 -12.2497 TIMING: 38855500 CPU: 1456.34, 0.00934354/step Wall: 1456.34, 0.00934354/step, 28.9247 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38855500 1875.4891 10456.2034 6950.4565 86.5742 -81611.7476 860.0029 0.0000 0.0000 24249.8656 -37133.1559 308.1704 -61383.0215 -36959.2117 310.0803 171.7839 217.4128 352054.0355 -8.6048 -8.2012 PRESSURE: 38856000 164.105 205.329 -204.369 205.329 -54.5792 -385.185 -204.369 -385.185 -291.054 GPRESSURE: 38856000 187.141 78.935 -224.991 188.761 -71.3921 -313.751 -143.684 -366.553 -269.414 PRESSAVG: 38856000 -62.6569 79.5977 -83.8773 79.5977 42.6849 -20.0338 -83.8773 -20.0338 -9.84536 GPRESSAVG: 38856000 -60.3106 80.0074 -83.3415 79.4473 42.4015 -19.272 -82.8803 -21.5724 -8.08228 TIMING: 38856000 CPU: 1460.98, 0.00929072/step Wall: 1460.98, 0.00929072/step, 28.7599 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38856000 1861.3161 10497.0810 6932.6153 94.3875 -81760.9524 800.2471 0.0000 0.0000 24563.8252 -37011.4802 312.1603 -61575.3053 -36832.2048 309.9180 -60.5096 -51.2218 350287.1891 -9.9391 -8.6638 PRESSURE: 38856500 605.297 -19.9549 -6.31627 -19.9549 -101.387 75.8677 -6.31627 75.8677 -146.193 GPRESSURE: 38856500 477.298 43.621 -40.6897 -131.172 -5.9703 49.153 -10.0918 -9.14853 -56.9661 PRESSAVG: 38856500 5.84951 -7.05952 -2.81346 -7.05952 44.179 5.88414 -2.81346 5.88414 5.20745 GPRESSAVG: 38856500 4.27973 -5.21251 -3.43853 -7.68426 45.5679 5.18861 -3.7184 8.04957 4.41874 TIMING: 38856500 CPU: 1465.66, 0.0093578/step Wall: 1465.66, 0.0093578/step, 28.9663 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38856500 1910.3714 10504.1087 6842.7770 88.3962 -81578.0572 619.2512 0.0000 0.0000 24521.3343 -37091.8185 311.6203 -61613.1528 -36913.1731 310.3196 119.2389 138.1207 349029.0617 18.4120 18.0888 LDB: ============= START OF LOAD BALANCING ============== 1471.84 LDB: ============== END OF LOAD BALANCING =============== 1471.84 LDB: =============== DONE WITH MIGRATION ================ 1471.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1472.21 LDB: Largest compute 798 load 0.041427 is 12.6% of average load 0.328596 LDB: Average compute 0.011216 is 3.4% of average load 0.328596 LDB: TIME 1472.22 LOAD: AVG 0.328596 MAX 0.359291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1472.22 LOAD: AVG 0.328596 MAX 0.359291 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1472.22 LOAD: AVG 0.328596 MAX 0.346405 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1472.23 LDB: =============== DONE WITH MIGRATION ================ 1472.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 38857000 575.31 -382.984 -90.8163 -382.984 -18.0756 -682.586 -90.8163 -682.586 262.652 GPRESSURE: 38857000 516.492 -243.742 -44.1877 -341.561 72.6944 -564.736 79.7898 -512.798 302.765 PRESSAVG: 38857000 9.08611 9.68303 -76.9478 9.68302 33.1974 -11.433 -76.9478 -11.433 -20.1786 GPRESSAVG: 38857000 9.96853 8.74541 -77.3679 10.795 33.5469 -10.3336 -77.2152 -12.1091 -21.507 TIMING: 38857000 CPU: 1470.32, 0.0093199/step Wall: 1470.32, 0.00931991/step, 28.8477 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38857000 1929.9239 10373.6267 6877.7629 91.0333 -81593.6600 747.5194 0.0000 0.0000 24316.0138 -37257.7800 309.0111 -61573.7938 -37080.1416 310.2115 273.2955 297.3173 350399.2198 7.3683 7.3362 PRESSURE: 38857500 -75.6684 -43.0561 -94.0094 -43.0561 -153.755 -75.3976 -94.0094 -75.3976 -23.3412 GPRESSURE: 38857500 -60.9111 -1.12011 -108.535 39.6188 -73.5943 -78.2241 -96.0555 82.5855 -10.0525 PRESSAVG: 38857500 -30.1123 33.549 26.8914 33.549 71.5623 -35.7299 26.8914 -35.7299 15.025 GPRESSAVG: 38857500 -31.1102 34.1599 26.4041 32.8024 70.6798 -36.5332 26.9838 -36.9772 15.2169 TIMING: 38857500 CPU: 1474.96, 0.0092637/step Wall: 1474.96, 0.0092637/step, 28.6724 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38857500 1916.2957 10514.9159 6900.4262 96.9062 -81362.9835 591.3768 0.0000 0.0000 24408.0836 -36934.9791 310.1811 -61343.0627 -36752.8153 310.1828 -84.2549 -48.1860 351924.2842 18.8250 18.2622 PRESSURE: 38858000 -560.108 274.064 -21.4563 274.064 -88.413 67.3558 -21.4563 67.3558 -576.311 GPRESSURE: 38858000 -409.417 82.0359 -28.6375 171.481 -264.466 139.389 -2.73096 -33.2582 -435.881 PRESSAVG: 38858000 -29.405 -43.5421 19.44 -43.5421 -29.7139 -45.0542 19.44 -45.0542 6.36869 GPRESSAVG: 38858000 -28.7801 -44.0375 19.812 -44.6107 -30.1272 -46.1607 17.6535 -44.5055 4.89507 TIMING: 38858000 CPU: 1479.61, 0.00929969/step Wall: 1479.61, 0.00929969/step, 28.7826 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38858000 1898.6182 10469.8046 6853.3446 93.6110 -81575.2108 750.4608 0.0000 0.0000 24434.1278 -37075.2439 310.5121 -61509.3717 -36896.6760 310.8631 -408.2776 -369.9215 350699.4869 -17.5834 -18.0041 PRESSURE: 38858500 -26.2235 -400.875 66.1102 -400.875 -177.76 -57.4884 66.1102 -57.4884 -371.594 GPRESSURE: 38858500 -41.2018 -184.122 -57.092 -384.923 -60.3966 -59.6971 194.516 -15.6254 -361.308 PRESSAVG: 38858500 6.68249 -20.2193 -32.3774 -20.2193 29.9982 16.3627 -32.3774 16.3627 33.4614 GPRESSAVG: 38858500 7.87204 -20.2155 -35.0188 -20.3339 29.5839 16.7664 -32.9168 14.6013 30.878 TIMING: 38858500 CPU: 1484.28, 0.00934534/step Wall: 1484.28, 0.00934534/step, 28.9225 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38858500 1936.8404 10400.3364 6840.8685 102.0650 -81260.1767 501.4480 0.0000 0.0000 24441.8362 -37036.7823 310.6100 -61478.6185 -36857.8174 310.8914 -191.8590 -154.3021 351480.8406 23.3807 22.7780 LDB: ============= START OF LOAD BALANCING ============== 1486.75 LDB: ============== END OF LOAD BALANCING =============== 1486.75 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1486.75 LDB: ============= START OF LOAD BALANCING ============== 1487.12 LDB: Largest compute 1906 load 0.040784 is 12.4% of average load 0.328033 LDB: Average compute 0.011209 is 3.4% of average load 0.328033 LDB: TIME 1487.13 LOAD: AVG 0.328033 MAX 0.362928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3739.39 MB LDB: TIME 1487.13 LOAD: AVG 0.328033 MAX 0.362928 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: TIME 1487.13 LOAD: AVG 0.328033 MAX 0.345862 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3739.39 MB LDB: ============== END OF LOAD BALANCING =============== 1487.13 LDB: =============== DONE WITH MIGRATION ================ 1487.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 38859000 -255.831 -120.693 -117.59 -120.693 183.022 -252.373 -117.59 -252.373 108.222 GPRESSURE: 38859000 -162.816 -269.083 -165.706 -216.253 279.609 -281.421 -235.091 -300.363 -9.66737 PRESSAVG: 38859000 -52.1765 -49.506 15.1075 -49.506 67.9843 -23.9091 15.1075 -23.9091 -5.93222 GPRESSAVG: 38859000 -50.6773 -51.3534 16.491 -50.2012 67.6652 -24.4487 14.3985 -23.0671 -5.4779 TIMING: 38859000 CPU: 1488.97, 0.00937913/step Wall: 1488.97, 0.00937913/step, 29.0258 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38859000 1889.3986 10472.4532 6897.0189 83.5531 -81659.0714 831.7209 0.0000 0.0000 24254.1519 -37230.7748 308.2249 -61484.9267 -37054.5730 309.6229 11.8044 35.7085 350233.5162 3.2919 3.8367 PRESSURE: 38859500 366.754 88.9215 -84.8793 88.9215 760.819 109.914 -84.8793 109.914 -299.628 GPRESSURE: 38859500 433.282 317.079 31.637 69.8063 797.877 137.552 41.0402 115.154 -359.936 PRESSAVG: 38859500 -8.93484 -8.98783 -27.8909 -8.98783 20.0423 5.7056 -27.8909 5.7056 14.1379 GPRESSAVG: 38859500 -9.54953 -7.29604 -29.3738 -7.24693 17.1986 7.28596 -28.5715 5.34016 13.8732 TIMING: 38859500 CPU: 1493.63, 0.00932769/step Wall: 1493.63, 0.00932769/step, 28.8653 hours remaining, 3739.394531 MB of memory in use. ENERGY: 38859500 1912.9685 10403.6724 6846.0210 102.0860 -81384.6545 566.6171 0.0000 0.0000 24274.4271 -37278.8623 308.4826 -61553.2894 -37094.3792 309.9296 275.9818 290.4077 349688.5507 8.4151 7.1741 WRITING COORDINATES TO DCD FILE AT STEP 38860000 WRITING COORDINATES TO RESTART FILE AT STEP 38860000 FINISHED WRITING RESTART COORDINATES PRESSURE: 38860000 341.759 -0.568071 117.825 -0.568071 -423.616 -71.6316 117.825 -71.6316 -115.483 GPRESSURE: 38860000 315.341 87.9721 120.418 8.53147 -288.628 -148.114 9.82398 -63.5326 -200.335 PRESSAVG: 38860000 4.26869 -21.3731 -56.4579 -21.3731 45.6852 21.9348 -56.4579 21.9348 -0.324935 GPRESSAVG: 38860000 4.94286 -21.4804 -56.6967 -21.8628 45.1321 20.9564 -57.1484 22.8017 -0.437848 TIMING: 38860000 CPU: 1498.29, 0.00932136/step Wall: 1498.29, 0.00932136/step, 28.8444 hours remaining, 3745.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38860000 1950.1734 10427.1513 6854.6209 76.3182 -81631.4532 776.5903 0.0000 0.0000 24385.0094 -37161.5897 309.8879 -61546.5992 -36985.7089 309.7782 -65.7799 -57.8739 350330.5785 16.5430 16.5457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38860000 WRITING VELOCITIES TO RESTART FILE AT STEP 38860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1501.69 LDB: ============== END OF LOAD BALANCING =============== 1501.69 LDB: =============== DONE WITH MIGRATION ================ 1501.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1502.06 LDB: Largest compute 1404 load 0.040763 is 12.4% of average load 0.329356 LDB: Average compute 0.011195 is 3.4% of average load 0.329356 LDB: TIME 1502.06 LOAD: AVG 0.329356 MAX 0.352968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3745.39 MB LDB: TIME 1502.06 LOAD: AVG 0.329356 MAX 0.352968 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: TIME 1502.07 LOAD: AVG 0.329356 MAX 0.347178 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: ============== END OF LOAD BALANCING =============== 1502.07 LDB: =============== DONE WITH MIGRATION ================ 1502.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 38860500 -251.983 -92.7194 214.74 -92.7194 480.349 335.441 214.74 335.441 388.263 GPRESSURE: 38860500 -63.5199 30.2613 297.15 -46.1383 412.6 472.552 201.888 149.839 294.463 PRESSAVG: 38860500 -1.60993 -15.7075 -49.9967 -15.7075 -3.43148 22.1103 -49.9967 22.1103 -12.3378 GPRESSAVG: 38860500 -1.79119 -16.7523 -49.2843 -14.2589 -7.44809 22.8112 -48.0402 22.5119 -12.5522 TIMING: 38860500 CPU: 1502.95, 0.00931449/step Wall: 1502.95, 0.00931449/step, 28.8219 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38860500 1834.2493 10435.4744 6911.1039 92.0491 -81658.8854 955.2867 0.0000 0.0000 24419.2763 -37011.4455 310.3233 -61430.7218 -36832.0225 310.0147 205.5433 214.5142 350387.6329 -5.7931 -7.2638 PRESSURE: 38861000 279.663 289.871 255.431 289.871 7.59446 134.325 255.431 134.325 -10.7852 GPRESSURE: 38861000 417.829 262.748 168.968 122.942 49.3667 111.896 173.788 -8.68041 -102.468 PRESSAVG: 38861000 54.175 17.7135 14.9264 17.7135 1.53855 52.1939 14.9264 52.1939 -3.14776 GPRESSAVG: 38861000 53.7386 19.543 12.2536 18.6297 2.69752 52.6462 13.7658 51.8357 -4.08351 TIMING: 38861000 CPU: 1507.63, 0.00935515/step Wall: 1507.63, 0.00935515/step, 28.9464 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38861000 1866.4050 10524.1066 6902.3701 95.3050 -81691.8609 758.6016 0.0000 0.0000 24551.2017 -36993.8710 311.9999 -61545.0727 -36820.9799 310.9100 92.1573 121.5758 350314.2091 17.5219 17.4509 PRESSURE: 38861500 -259.039 203.831 62.5875 203.831 -493.591 -71.7514 62.5875 -71.7514 -353.122 GPRESSURE: 38861500 -247.485 137.889 83.6522 227.126 -468.388 -112.614 68.8638 -59.4063 -343.646 PRESSAVG: 38861500 0.590037 -25.3248 -48.2246 -25.3248 -6.5666 1.83126 -48.2246 1.83126 -7.07005 GPRESSAVG: 38861500 0.807057 -25.679 -46.3751 -26.4422 -8.2354 2.90252 -47.4969 1.75927 -6.80498 TIMING: 38861500 CPU: 1512.29, 0.00933502/step Wall: 1512.29, 0.00933503/step, 28.8828 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38861500 1907.9643 10416.8709 6897.3289 93.6464 -81122.6982 439.7857 0.0000 0.0000 24482.7067 -36884.3953 311.1294 -61367.1020 -36712.2710 311.5230 -368.5841 -353.1728 351063.7879 -4.3489 -4.7444 LDB: ============= START OF LOAD BALANCING ============== 1516.62 LDB: ============== END OF LOAD BALANCING =============== 1516.62 LDB: =============== DONE WITH MIGRATION ================ 1516.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1517 LDB: Largest compute 1118 load 0.040054 is 12.2% of average load 0.327988 LDB: Average compute 0.011218 is 3.4% of average load 0.327988 LDB: TIME 1517 LOAD: AVG 0.327988 MAX 0.353876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3745.39 MB LDB: TIME 1517 LOAD: AVG 0.327988 MAX 0.353876 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: TIME 1517.01 LOAD: AVG 0.327988 MAX 0.345693 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: ============== END OF LOAD BALANCING =============== 1517.01 LDB: =============== DONE WITH MIGRATION ================ 1517.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 38862000 -297.366 -355.913 -257.3 -355.913 -255.299 161.239 -257.3 161.239 -466.332 GPRESSURE: 38862000 -331.995 -169.247 -97.2748 -411.479 -187.178 259.643 -283.528 148.373 -463.466 PRESSAVG: 38862000 1.50973 -18.948 -52.3704 -18.948 53.6682 7.2385 -52.3704 7.2385 7.92803 GPRESSAVG: 38862000 0.789138 -17.9266 -52.694 -19.1444 53.2385 6.78478 -53.7751 6.42755 7.03291 TIMING: 38862000 CPU: 1516.97, 0.00935793/step Wall: 1516.97, 0.00935793/step, 28.9524 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38862000 1876.5145 10515.3926 6907.4938 84.6027 -81322.3600 502.8701 0.0000 0.0000 24661.4272 -36774.0592 313.4006 -61435.4864 -36595.6164 311.3555 -339.6654 -327.5467 350990.4260 21.0353 20.3535 PRESSURE: 38862500 -24.2476 -312.097 -105.085 -312.097 337.489 -259.093 -105.085 -259.093 549.571 GPRESSURE: 38862500 -162.957 -147.219 -64.9033 -220.003 506.567 -236.531 -104.071 -145 540.973 PRESSAVG: 38862500 -50.1785 -6.73903 -24.1268 -6.73903 78.4427 28.2966 -24.1268 28.2966 -13.3203 GPRESSAVG: 38862500 -48.8653 -7.4211 -25.8077 -5.92556 77.8685 28.0755 -24.7246 26.0501 -12.8297 TIMING: 38862500 CPU: 1521.66, 0.00937157/step Wall: 1521.66, 0.00937157/step, 28.9933 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38862500 1866.1062 10497.3400 6931.5928 88.9863 -81664.5284 792.3870 0.0000 0.0000 24506.7181 -36981.3980 311.4346 -61488.1161 -36799.0501 311.0477 287.6041 294.8611 350140.8043 4.9813 5.3912 PRESSURE: 38863000 -63.9166 -131.741 38.9443 -131.741 -192.824 -245.021 38.9443 -245.021 715.062 GPRESSURE: 38863000 -35.9043 138.703 17.9091 -175.99 88.4562 -139.971 -122.692 -163.248 550.995 PRESSAVG: 38863000 -42.1885 -11.2458 3.16163 -11.2458 -4.30298 54.2663 3.16163 54.2663 -22.1924 GPRESSAVG: 38863000 -44.9594 -11.9812 4.00818 -9.71771 -3.94023 55.3436 3.17381 54.9149 -21.0265 TIMING: 38863000 CPU: 1526.37, 0.00941316/step Wall: 1526.37, 0.00941317/step, 29.1207 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38863000 1842.8427 10407.0833 6934.7857 92.9308 -81611.7311 653.6620 0.0000 0.0000 24505.1336 -37175.2930 311.4144 -61680.4266 -36996.4909 310.8049 152.7737 201.1823 349053.4294 -22.8946 -23.3087 LDB: ============= START OF LOAD BALANCING ============== 1531.62 LDB: ============== END OF LOAD BALANCING =============== 1531.62 LDB: =============== DONE WITH MIGRATION ================ 1531.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1532 LDB: Largest compute 3020 load 0.041550 is 12.6% of average load 0.329206 LDB: Average compute 0.011234 is 3.4% of average load 0.329206 LDB: TIME 1532 LOAD: AVG 0.329206 MAX 0.354704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3745.39 MB LDB: TIME 1532 LOAD: AVG 0.329206 MAX 0.354704 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: TIME 1532 LOAD: AVG 0.329206 MAX 0.347028 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: ============== END OF LOAD BALANCING =============== 1532.01 LDB: =============== DONE WITH MIGRATION ================ 1532.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 38863500 -71.0322 28.8888 -222.487 28.8888 -143.968 -81.8068 -222.487 -81.8068 270.506 GPRESSURE: 38863500 -80.1374 -55.6609 -184.248 -129.467 -86.7308 -175.938 -344.804 -10.9188 255.479 PRESSAVG: 38863500 -0.939507 -6.06392 -28.4101 -6.06392 28.146 10.5281 -28.4101 10.5281 -32.3943 GPRESSAVG: 38863500 -1.89435 -6.25441 -27.0339 -5.93794 26.1095 8.75464 -29.1694 9.19184 -32.4289 TIMING: 38863500 CPU: 1531.03, 0.00932687/step Wall: 1531.03, 0.00932687/step, 28.8524 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38863500 1912.7438 10435.5360 6929.3588 107.8559 -81469.1826 692.5457 0.0000 0.0000 24417.1846 -36973.9578 310.2968 -61391.1424 -36799.6145 309.9279 18.5019 29.5371 351004.3932 -1.7293 -2.7379 PRESSURE: 38864000 -367.168 -208.436 65.3826 -208.436 -43.1296 -126.984 65.3826 -126.984 -113.271 GPRESSURE: 38864000 -319.615 -386.04 48.9342 -275.134 -22.5687 -207.915 327.507 -134.666 -158.01 PRESSAVG: 38864000 -38.5349 -49.0861 18.5656 -49.0861 27.106 39.8578 18.5656 39.8578 -36.1666 GPRESSAVG: 38864000 -39.8836 -46.3061 16.8713 -53.2649 27.0089 41.0973 20.9161 38.1667 -37.3762 TIMING: 38864000 CPU: 1535.7, 0.00933269/step Wall: 1535.7, 0.00933269/step, 28.8691 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38864000 1904.3821 10481.3667 6970.9110 92.8432 -81612.7904 775.5423 0.0000 0.0000 24359.0897 -37028.6553 309.5585 -61387.7450 -36853.4275 309.7302 -174.5229 -166.7312 351786.2180 -15.8652 -16.7503 PRESSURE: 38864500 -211.568 45.6553 25.3773 45.6553 -395.391 -148.606 25.3773 -148.606 -200.338 GPRESSURE: 38864500 -168.818 84.7483 -101.838 10.9855 -419.407 -180.242 78.0763 -2.02275 -189.029 PRESSAVG: 38864500 28.4765 -22.9325 -7.41595 -22.9325 -65.5787 -24.3393 -7.41595 -24.3393 1.20796 GPRESSAVG: 38864500 30.6785 -23.8101 -7.82309 -22.919 -65.6486 -23.2511 -6.91583 -23.5359 2.55313 TIMING: 38864500 CPU: 1540.37, 0.00935506/step Wall: 1540.37, 0.00935506/step, 28.937 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38864500 1918.3557 10437.5780 6930.1683 102.1095 -81494.8435 698.7730 0.0000 0.0000 24489.1267 -36918.7321 311.2110 -61407.8589 -36728.6520 310.5457 -269.0991 -259.0846 350311.6412 -11.9647 -10.8057 LDB: ============= START OF LOAD BALANCING ============== 1546.59 LDB: ============== END OF LOAD BALANCING =============== 1546.59 LDB: =============== DONE WITH MIGRATION ================ 1546.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1546.97 LDB: Largest compute 3083 load 0.044266 is 13.5% of average load 0.328171 LDB: Average compute 0.011209 is 3.4% of average load 0.328171 LDB: TIME 1546.97 LOAD: AVG 0.328171 MAX 0.35679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3745.39 MB LDB: TIME 1546.97 LOAD: AVG 0.328171 MAX 0.35679 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: TIME 1546.98 LOAD: AVG 0.328171 MAX 0.345735 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: ============== END OF LOAD BALANCING =============== 1546.98 LDB: =============== DONE WITH MIGRATION ================ 1546.98 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38865000 WRITING COORDINATES TO RESTART FILE AT STEP 38865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38865000 250.849 -392.287 -112.855 -392.287 91.5469 -32.2001 -112.855 -32.2001 310.288 GPRESSURE: 38865000 237.259 -331.03 -123.969 -451.811 234.179 -118.507 -244.241 -15.1281 233.851 PRESSAVG: 38865000 10.3045 -13.6446 -35.4462 -13.6446 -3.56056 -41.8282 -35.4462 -41.8282 6.53581 GPRESSAVG: 38865000 7.83607 -14.8307 -35.6041 -13.7901 -4.13647 -42.9791 -36.2259 -43.5543 6.38718 TIMING: 38865000 CPU: 1545.09, 0.00944319/step Wall: 1545.09, 0.00944319/step, 29.2083 hours remaining, 3745.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38865000 1927.5708 10432.8411 6945.2049 95.1157 -81845.4618 849.5916 0.0000 0.0000 24599.1671 -36995.9706 312.6094 -61595.1377 -36813.3227 309.9896 217.5614 235.0963 350062.5794 4.4266 3.3623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38865000 PRESSURE: 38865500 155.483 -306.596 -131.994 -306.596 376.942 -128.573 -131.994 -128.573 -106.381 GPRESSURE: 38865500 162.926 -233.201 -272.581 -171.554 295.34 -76.8343 -125.408 10.7245 36.6569 PRESSAVG: 38865500 12.0589 -19.8944 -3.4445 -19.8944 12.0048 -17.2101 -3.4445 -17.2101 35.364 GPRESSAVG: 38865500 11.557 -21.3315 -4.78706 -15.9127 13.6821 -17.5916 -3.94465 -17.3126 34.9236 TIMING: 38865500 CPU: 1549.75, 0.00931327/step Wall: 1549.75, 0.00931327/step, 28.8052 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38865500 1910.8217 10507.8701 6876.9933 85.0829 -81728.9851 879.2394 0.0000 0.0000 24550.5512 -36918.4264 311.9916 -61468.9776 -36736.9492 311.7137 142.0145 164.9742 351277.4897 19.8092 20.0542 PRESSURE: 38866000 385.903 -35.2308 266.169 -35.2308 -19.7059 -274.098 266.169 -274.098 90.8041 GPRESSURE: 38866000 414.723 -29.2829 172.181 -125.632 118.959 -132.885 363.169 -180.142 15.5029 PRESSAVG: 38866000 7.08128 -5.0364 13.3207 -5.0364 -13.2148 21.2775 13.3207 21.2775 -7.99639 GPRESSAVG: 38866000 7.70535 -4.4512 14.6429 -6.93434 -12.7647 21.7871 12.0737 22.5563 -9.91496 TIMING: 38866000 CPU: 1554.39, 0.00928363/step Wall: 1554.39, 0.00928362/step, 28.7122 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38866000 1839.3280 10336.8054 6940.2761 87.6126 -81493.5889 798.3568 0.0000 0.0000 24551.2165 -36939.9935 312.0001 -61491.2100 -36758.1867 310.3066 152.3339 183.0615 351304.4941 -4.7100 -4.9914 PRESSURE: 38866500 226.087 -117.69 152.302 -117.69 294.836 93.491 152.302 93.491 -337.426 GPRESSURE: 38866500 68.9973 -346.831 10.1665 -211.604 472.946 147.706 128.473 58.9531 -306.648 PRESSAVG: 38866500 15.1235 -14.2442 57.3203 -14.2442 -26.0996 -0.17406 57.3203 -0.17406 -24.8995 GPRESSAVG: 38866500 14.244 -13.3709 56.5752 -15.193 -24.3267 -0.576093 58.2754 1.53297 -25.0653 TIMING: 38866500 CPU: 1559.07, 0.00934488/step Wall: 1559.07, 0.00934488/step, 28.9003 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38866500 1947.9706 10408.8096 6891.3287 84.9997 -81309.4308 642.6187 0.0000 0.0000 24555.0065 -36778.6971 312.0482 -61333.7036 -36602.4274 310.8197 61.1659 78.4317 350098.3605 -11.9586 -11.7160 LDB: ============= START OF LOAD BALANCING ============== 1561.53 LDB: ============== END OF LOAD BALANCING =============== 1561.53 LDB: =============== DONE WITH MIGRATION ================ 1561.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1561.9 LDB: Largest compute 1084 load 0.041108 is 12.5% of average load 0.328610 LDB: Average compute 0.011232 is 3.4% of average load 0.328610 LDB: TIME 1561.9 LOAD: AVG 0.32861 MAX 0.358025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3745.39 MB LDB: TIME 1561.9 LOAD: AVG 0.32861 MAX 0.358025 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: TIME 1561.91 LOAD: AVG 0.32861 MAX 0.346344 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: ============== END OF LOAD BALANCING =============== 1561.91 LDB: =============== DONE WITH MIGRATION ================ 1561.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 38867000 111.915 -260.646 -66.5888 -260.646 679.378 249.398 -66.5888 249.398 762.269 GPRESSURE: 38867000 137.987 -129.048 -123.248 -280.221 696.072 169.891 -308.655 337.331 771.669 PRESSAVG: 38867000 55.8785 26.4819 44.9865 26.4819 -23.2904 20.1718 44.9865 20.1718 8.51787 GPRESSAVG: 38867000 57.0574 25.9636 47.042 23.571 -22.1951 20.2027 44.6311 18.5647 8.36163 TIMING: 38867000 CPU: 1563.75, 0.00937801/step Wall: 1563.75, 0.00937801/step, 29.0015 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38867000 1860.7202 10587.2959 6916.3449 88.2834 -81589.6465 733.1340 0.0000 0.0000 24577.5718 -36826.2961 312.3350 -61403.8680 -36653.0071 311.2319 517.8540 535.2425 350822.1444 13.7020 14.4080 PRESSURE: 38867500 217.057 250.638 -98.068 250.638 159.452 -274.352 -98.068 -274.352 447.501 GPRESSURE: 38867500 197.716 110.328 -79.8145 185.474 73.7212 -418.606 -220.502 -76.987 549.922 PRESSAVG: 38867500 21.4742 29.6605 -2.36683 29.6605 70.5069 -22.8807 -2.36683 -22.8807 -4.23396 GPRESSAVG: 38867500 19.5737 29.2372 -3.46965 29.4721 70.0815 -22.2419 -0.931355 -23.6318 -4.39024 TIMING: 38867500 CPU: 1568.46, 0.00940451/step Wall: 1568.46, 0.00940451/step, 29.0822 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38867500 1964.1110 10434.3944 6853.3466 79.1826 -81518.0255 797.6834 0.0000 0.0000 24459.2151 -36930.0924 310.8309 -61389.3075 -36759.1679 310.9880 274.6702 273.7863 349448.7773 29.2490 28.4216 PRESSURE: 38868000 170.055 -281.26 -127.215 -281.26 65.1197 -140.437 -127.215 -140.437 -109.232 GPRESSURE: 38868000 164.118 -288.961 30.3101 -438.074 59.1013 -42.3151 -21.9079 -205.494 -154.42 PRESSAVG: 38868000 -71.8538 77.2912 8.49818 77.2912 26.4903 -1.77087 8.49818 -1.77087 -17.8586 GPRESSAVG: 38868000 -72.144 78.7708 8.76757 74.1113 26.3693 -0.446763 7.32383 -1.68337 -17.5238 TIMING: 38868000 CPU: 1573.16, 0.00939865/step Wall: 1573.16, 0.00939865/step, 29.0627 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38868000 1899.6122 10459.3902 6870.3289 91.1102 -81686.8700 816.8312 0.0000 0.0000 24488.0031 -37061.5942 311.1967 -61549.5973 -36881.9869 309.9569 41.9807 22.9330 349850.2711 -21.0740 -21.0995 LDB: ============= START OF LOAD BALANCING ============== 1576.55 LDB: ============== END OF LOAD BALANCING =============== 1576.55 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1576.56 LDB: ============= START OF LOAD BALANCING ============== 1576.93 LDB: Largest compute 3020 load 0.042274 is 12.8% of average load 0.329086 LDB: Average compute 0.011244 is 3.4% of average load 0.329086 LDB: TIME 1576.94 LOAD: AVG 0.329086 MAX 0.363102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3745.39 MB LDB: TIME 1576.94 LOAD: AVG 0.329086 MAX 0.363102 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: TIME 1576.94 LOAD: AVG 0.329086 MAX 0.346951 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: ============== END OF LOAD BALANCING =============== 1576.95 LDB: =============== DONE WITH MIGRATION ================ 1576.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 38868500 87.3951 -38.8154 48.127 -38.8154 115.789 23.2221 48.127 23.2221 282.952 GPRESSURE: 38868500 162.612 -74.8523 46.5639 103.095 215.252 94.662 -12.0381 -99.2407 150.217 PRESSAVG: 38868500 -45.2244 21.3459 23.6467 21.3459 77.0864 -33.7835 23.6467 -33.7835 -19.0211 GPRESSAVG: 38868500 -45.0919 20.3383 23.7987 21.7147 79.0024 -35.1668 24.8816 -34.2065 -18.0447 TIMING: 38868500 CPU: 1577.83, 0.00935564/step Wall: 1577.83, 0.00935564/step, 28.9284 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38868500 1842.8706 10343.4812 6925.2976 91.8508 -81607.1025 795.3322 0.0000 0.0000 24459.6176 -37148.6526 310.8360 -61608.2702 -36969.0291 310.3463 162.0455 176.0270 350764.7138 4.2803 5.2886 PRESSURE: 38869000 -13.7306 228.457 44.9703 228.457 -385.421 -185.41 44.9703 -185.41 148.595 GPRESSURE: 38869000 -79.9476 195.471 136.231 73.3216 -327.38 -88.8996 56.758 -156.873 155.733 PRESSAVG: 38869000 12.1589 -5.02543 26.7857 -5.02543 10.7571 -56.2106 26.7857 -56.2106 2.24687 GPRESSAVG: 38869000 11.8439 -6.64476 26.1623 -5.6656 11.7338 -56.5952 26.5289 -53.9404 3.65796 TIMING: 38869000 CPU: 1582.5, 0.00932757/step Wall: 1582.5, 0.00932757/step, 28.8403 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38869000 1926.0163 10377.5028 6912.2554 78.4871 -81278.0130 638.3273 0.0000 0.0000 24361.8229 -36983.6012 309.5932 -61345.4241 -36797.8104 310.1623 -83.5187 -83.8649 350667.1121 8.3877 9.0786 PRESSURE: 38869500 431.261 60.2799 -315.798 60.2799 -502.914 -273.68 -315.798 -273.68 -583.838 GPRESSURE: 38869500 252.395 -56.3955 -172.932 92.9919 -319.588 -335.58 -350.468 -70.9091 -519.835 PRESSAVG: 38869500 37.1522 16.3452 66.4486 16.3452 6.74323 -16.0081 66.4486 -16.0081 -3.74496 GPRESSAVG: 38869500 38.3021 15.7204 66.8304 15.4615 4.16179 -16.4215 67.7643 -15.0582 -4.16877 TIMING: 38869500 CPU: 1587.16, 0.009324/step Wall: 1587.16, 0.009324/step, 28.828 hours remaining, 3745.394531 MB of memory in use. ENERGY: 38869500 1942.3822 10375.5282 6902.2985 81.7742 -81385.9699 553.9722 0.0000 0.0000 24387.7677 -37142.2469 309.9229 -61530.0146 -36965.7581 310.2174 -218.4971 -195.6764 351202.6706 13.3835 12.7650 LDB: ============= START OF LOAD BALANCING ============== 1591.48 LDB: ============== END OF LOAD BALANCING =============== 1591.48 LDB: =============== DONE WITH MIGRATION ================ 1591.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1591.85 LDB: Largest compute 3083 load 0.041410 is 12.6% of average load 0.329285 LDB: Average compute 0.011261 is 3.4% of average load 0.329285 LDB: TIME 1591.86 LOAD: AVG 0.329285 MAX 0.358655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3745.39 MB LDB: TIME 1591.86 LOAD: AVG 0.329285 MAX 0.358655 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: TIME 1591.86 LOAD: AVG 0.329285 MAX 0.346964 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3745.39 MB LDB: ============== END OF LOAD BALANCING =============== 1591.86 LDB: =============== DONE WITH MIGRATION ================ 1591.87 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38870000 WRITING COORDINATES TO RESTART FILE AT STEP 38870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38870000 346.957 353.576 176.581 353.576 113.349 -65.3756 176.581 -65.3756 318.501 GPRESSURE: 38870000 381.324 415.909 189.924 354.373 177.599 -87.2841 311.992 -152.631 346.82 PRESSAVG: 38870000 53.5967 8.44352 -6.08234 8.44352 6.30029 -74.0463 -6.08234 -74.0463 11.1377 GPRESSAVG: 38870000 54.0153 7.73253 -6.16273 9.36055 5.42846 -73.3566 -2.50489 -74.6665 12.2254 TIMING: 38870000 CPU: 1591.84, 0.00935575/step Wall: 1591.84, 0.00935575/step, 28.9249 hours remaining, 3751.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38870000 1884.3098 10430.9497 6942.8525 87.0313 -81575.4961 620.7267 0.0000 0.0000 24061.2759 -37548.3502 305.7738 -61609.6261 -37372.2731 308.7630 259.6024 301.9143 349845.7572 23.6782 23.8897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38870000 PRESSURE: 38870500 -211.376 85.2807 170.824 85.2807 -124.914 -411.666 170.824 -411.666 36.7634 GPRESSURE: 38870500 -21.5825 80.8329 239.819 -161.229 -127.957 -443.004 -109.259 -387.68 -77.4004 PRESSAVG: 38870500 0.81953 31.3212 50.5489 31.3212 23.051 0.370767 50.5489 0.370767 -28.055 GPRESSAVG: 38870500 0.381399 29.8483 50.0236 29.3246 22.9604 2.09121 49.7919 1.78609 -28.9668 TIMING: 38870500 CPU: 1596.52, 0.00937292/step Wall: 1596.52, 0.00937292/step, 28.9766 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38870500 1921.7109 10586.8198 6903.7561 86.6358 -81677.4236 716.2622 0.0000 0.0000 24387.7819 -37074.4569 309.9231 -61462.2388 -36906.3504 309.6912 -99.8424 -75.6465 350711.6521 -1.3948 -1.8750 PRESSURE: 38871000 -161.731 131.682 -80.1558 131.682 22.0876 -227.928 -80.1558 -227.928 -411.282 GPRESSURE: 38871000 -182.324 274.162 -64.8733 71.3216 78.5534 -26.7664 -217.189 -205.643 -409.514 PRESSAVG: 38871000 -7.67241 11.5946 55.1994 11.5946 -0.261481 -37.7206 55.1994 -37.7206 -24.9417 GPRESSAVG: 38871000 -7.50637 13.6106 56.51 12.9226 1.64591 -36.4104 53.803 -38.1818 -22.9607 TIMING: 38871000 CPU: 1601.23, 0.00941103/step Wall: 1601.23, 0.00941103/step, 29.0932 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38871000 1959.6927 10497.3831 6867.9410 96.4045 -81910.8702 748.6071 0.0000 0.0000 24586.6205 -37154.2214 312.4500 -61740.8419 -36978.0225 310.3776 -183.6417 -171.0946 351112.0472 -10.9585 -9.6070 LDB: ============= START OF LOAD BALANCING ============== 1606.48 LDB: ============== END OF LOAD BALANCING =============== 1606.48 LDB: =============== DONE WITH MIGRATION ================ 1606.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1606.85 LDB: Largest compute 3083 load 0.041366 is 12.6% of average load 0.328425 LDB: Average compute 0.011240 is 3.4% of average load 0.328425 LDB: TIME 1606.85 LOAD: AVG 0.328425 MAX 0.354934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3751.39 MB LDB: TIME 1606.86 LOAD: AVG 0.328425 MAX 0.354934 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: TIME 1606.86 LOAD: AVG 0.328425 MAX 0.345987 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: ============== END OF LOAD BALANCING =============== 1606.86 LDB: =============== DONE WITH MIGRATION ================ 1606.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 38871500 48.2744 -355.66 -14.6665 -355.66 -314.537 -339.354 -14.6665 -339.354 183.873 GPRESSURE: 38871500 42.6472 -186.027 -17.9834 -338.133 -264.129 -153.836 -50.8797 -12.7633 175.382 PRESSAVG: 38871500 10.8667 2.90392 63.8457 2.90392 7.04276 -2.05007 63.8457 -2.05007 40.8573 GPRESSAVG: 38871500 9.52695 2.84245 63.2725 2.30608 5.6334 -2.87163 61.4762 -1.18045 40.9016 TIMING: 38871500 CPU: 1605.9, 0.00934435/step Wall: 1605.9, 0.00934435/step, 28.8857 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38871500 1907.5266 10373.3508 6871.6710 84.2485 -81936.1458 818.7339 0.0000 0.0000 24627.4832 -37253.1318 312.9693 -61880.6150 -37068.7489 310.2558 -27.4630 -15.3668 349446.7196 19.5889 18.6873 PRESSURE: 38872000 428.759 72.5096 80.6143 72.5096 3.05365 258.026 80.6143 258.026 -80.3401 GPRESSURE: 38872000 412.241 -66.1646 144.715 -72.104 39.1538 93.3572 -190.25 343.617 -53.8553 PRESSAVG: 38872000 -73.5216 12.7285 9.12672 12.7285 55.0157 21.9521 9.12672 21.9521 -4.82597 GPRESSAVG: 38872000 -73.7155 13.0558 9.80751 13.3807 55.9997 20.6905 7.68888 19.6265 -3.86585 TIMING: 38872000 CPU: 1610.61, 0.00941242/step Wall: 1610.61, 0.00941242/step, 29.0948 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38872000 1945.9535 10480.2347 6916.7800 90.1813 -81966.7567 917.3939 0.0000 0.0000 24185.3752 -37430.8380 307.3509 -61616.2132 -37254.9907 310.1609 117.1574 132.5133 351782.6497 -7.7773 -7.1939 PRESSURE: 38872500 -188.761 3.11936 113.533 3.11936 323.854 -73.0919 113.533 -73.0919 -44.2136 GPRESSURE: 38872500 -46.4329 54.5762 290.814 162.228 279.358 -207.431 59.1117 -169.061 -91.9529 PRESSAVG: 38872500 7.0291 -10.7168 8.45311 -10.7168 22.4415 39.002 8.45311 39.002 -10.1289 GPRESSAVG: 38872500 7.23736 -9.66871 10.9406 -11.8656 21.5733 39.5288 9.22987 37.6549 -11.1888 TIMING: 38872500 CPU: 1615.26, 0.0093137/step Wall: 1615.26, 0.0093137/step, 28.7884 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38872500 1894.4703 10257.7984 6945.6955 93.2878 -81878.9650 731.0552 0.0000 0.0000 24476.7944 -37479.8634 311.0543 -61956.6578 -37298.3416 308.4957 30.2931 46.9908 350103.2802 6.4472 5.8739 LDB: ============= START OF LOAD BALANCING ============== 1621.48 LDB: ============== END OF LOAD BALANCING =============== 1621.48 LDB: =============== DONE WITH MIGRATION ================ 1621.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1621.86 LDB: Largest compute 3020 load 0.043090 is 13.1% of average load 0.329442 LDB: Average compute 0.011239 is 3.4% of average load 0.329442 LDB: TIME 1621.86 LOAD: AVG 0.329442 MAX 0.357826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3751.39 MB LDB: TIME 1621.87 LOAD: AVG 0.329442 MAX 0.357826 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: TIME 1621.87 LOAD: AVG 0.329442 MAX 0.347289 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: ============== END OF LOAD BALANCING =============== 1621.87 LDB: =============== DONE WITH MIGRATION ================ 1621.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 38873000 -244.299 -20.9951 247.007 -20.9951 309.643 -75.3033 247.007 -75.3033 -940.851 GPRESSURE: 38873000 -64.624 -83.3164 194.798 -50.6856 139.268 -18.3384 124.578 -185.99 -952.438 PRESSAVG: 38873000 -19.0376 24.8272 38.944 24.8272 -21.1121 -28.1187 38.944 -28.1187 -7.78872 GPRESSAVG: 38873000 -19.6656 25.9852 37.3807 25.0013 -21.7465 -28.3311 39.4412 -26.9824 -9.53296 TIMING: 38873000 CPU: 1619.97, 0.00941972/step Wall: 1619.97, 0.00941972/step, 29.1148 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38873000 1886.1174 10494.8618 6904.3071 86.5541 -81611.7277 482.1612 0.0000 0.0000 24350.7749 -37406.9513 309.4528 -61757.7261 -37221.8048 308.6502 -291.8360 -292.5981 350871.7120 -15.9795 -16.9817 PRESSURE: 38873500 229.839 -362.224 -446.309 -362.224 -231.975 12.3622 -446.309 12.3622 -132.238 GPRESSURE: 38873500 155.899 -181.57 -421.456 -302.744 -207.979 114.997 -488.627 90.8541 45.5448 PRESSAVG: 38873500 18.0676 23.3431 22.7589 23.3431 -36.8913 -6.73479 22.7589 -6.73479 -4.52261 GPRESSAVG: 38873500 17.8941 22.3437 23.5906 24.6333 -35.6436 -7.04173 22.3769 -6.35376 -3.14044 TIMING: 38873500 CPU: 1624.65, 0.00934787/step Wall: 1624.65, 0.00934787/step, 28.8914 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38873500 1887.8185 10521.3443 6962.0914 87.3677 -81471.6236 643.1984 0.0000 0.0000 24247.1799 -37122.6236 308.1363 -61369.8035 -36945.9291 309.6736 -44.7912 -2.1786 350545.3295 -7.7821 -6.9633 PRESSURE: 38874000 -93.591 4.62899 150.332 4.62899 -188.525 -193.702 150.332 -193.702 25.2628 GPRESSURE: 38874000 -65.9196 -9.60235 251.114 -54.0061 -344.752 -174.271 156.423 -58.6403 171.359 PRESSAVG: 38874000 -20.5153 64.8568 -13.6961 64.8568 -0.897646 -2.27574 -13.6961 -2.27574 -9.54322 GPRESSAVG: 38874000 -19.4131 64.8772 -15.6827 65.4776 -0.336419 -2.99474 -14.1728 -3.3032 -9.02003 TIMING: 38874000 CPU: 1629.31, 0.00931818/step Wall: 1629.31, 0.00931818/step, 28.7984 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38874000 1911.7102 10292.8922 6886.3205 100.5336 -81545.0276 720.4331 0.0000 0.0000 24341.7367 -37291.4014 309.3380 -61633.1380 -37103.4173 309.8039 -85.6178 -79.7711 349575.5826 -10.3187 -9.5898 PRESSURE: 38874500 -304.241 275.364 -119.809 275.364 -39.8019 138.526 -119.809 138.526 408.377 GPRESSURE: 38874500 -177.712 156.436 47.2907 172.903 -102.305 272.249 -5.93148 186.422 393.908 PRESSAVG: 38874500 -11.1372 -13.6153 24.461 -13.6153 18.7167 -9.65113 24.461 -9.65113 12.0602 GPRESSAVG: 38874500 -9.83751 -16.0854 26.6325 -13.5029 18.6276 -8.95799 23.6432 -12.0136 11.6096 TIMING: 38874500 CPU: 1634.01, 0.00939861/step Wall: 1634.01, 0.00939861/step, 29.0456 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38874500 1902.6842 10425.2553 6908.5825 90.6630 -81283.0779 465.4056 0.0000 0.0000 24271.3666 -37219.1206 308.4437 -61490.4873 -37042.6106 308.9678 21.4445 37.9634 350345.5990 6.5465 6.7999 LDB: ============= START OF LOAD BALANCING ============== 1636.47 LDB: ============== END OF LOAD BALANCING =============== 1636.47 LDB: =============== DONE WITH MIGRATION ================ 1636.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1636.85 LDB: Largest compute 1382 load 0.040614 is 12.4% of average load 0.328329 LDB: Average compute 0.011229 is 3.4% of average load 0.328329 LDB: TIME 1636.85 LOAD: AVG 0.328329 MAX 0.363754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3751.39 MB LDB: TIME 1636.85 LOAD: AVG 0.328329 MAX 0.363754 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: TIME 1636.86 LOAD: AVG 0.328329 MAX 0.345881 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: ============== END OF LOAD BALANCING =============== 1636.86 LDB: =============== DONE WITH MIGRATION ================ 1636.86 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38875000 WRITING COORDINATES TO RESTART FILE AT STEP 38875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38875000 466.834 3.3108 102.178 3.3108 240.647 -37.8328 102.178 -37.8328 2.8155 GPRESSURE: 38875000 417.553 -14.8728 174.3 -32.6326 368.303 -47.608 9.60636 -9.32549 -38.6989 PRESSAVG: 38875000 5.11132 -8.43689 -4.51264 -8.43689 -14.478 -3.30079 -4.51264 -3.30079 -26.9816 GPRESSAVG: 38875000 3.27524 -8.21681 -5.02953 -11.1007 -12.3608 -4.35878 -4.96478 -2.58069 -27.3867 TIMING: 38875000 CPU: 1638.68, 0.0093559/step Wall: 1638.68, 0.0093559/step, 28.9123 hours remaining, 3751.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38875000 1911.4374 10367.1574 6963.2898 88.8875 -81245.1950 596.1649 0.0000 0.0000 24367.4815 -36950.7766 309.6651 -61318.2581 -36779.7373 309.4896 236.7656 249.0523 350917.3310 -12.1161 -12.1574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38875000 PRESSURE: 38875500 531.819 145.49 17.7163 145.49 306.201 -282.628 17.7163 -282.628 391.042 GPRESSURE: 38875500 482.421 30.9808 -11.087 67.2088 338.295 -81.2146 -34.3581 -274.029 444.012 PRESSAVG: 38875500 46.6179 1.18487 12.746 1.18487 -6.56189 26.0158 12.746 26.0158 25.8187 GPRESSAVG: 38875500 45.9141 1.81564 12.4757 2.96012 -6.25557 24.9305 12.3757 27.2231 23.9291 TIMING: 38875500 CPU: 1643.36, 0.00934047/step Wall: 1643.36, 0.00934047/step, 28.8634 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38875500 1910.7561 10382.5176 6886.9309 98.9267 -81446.4563 753.0917 0.0000 0.0000 24490.8119 -36923.4213 311.2324 -61414.2331 -36746.6117 310.5891 409.6872 421.5761 349800.0020 21.9583 21.1959 PRESSURE: 38876000 437.757 -128.984 -480.167 -128.984 190.727 67.6919 -480.167 67.6919 633.104 GPRESSURE: 38876000 614.656 -202.131 -532.772 -125.575 137.854 197.013 -458.283 219.683 507.997 PRESSAVG: 38876000 34.1478 7.82714 27.7617 7.82714 -23.8602 10.9005 27.7617 10.9005 -18.5087 GPRESSAVG: 38876000 33.8373 7.10657 27.5331 9.82118 -24.0959 10.7938 29.4513 8.55329 -19.0609 TIMING: 38876000 CPU: 1648.04, 0.00936155/step Wall: 1648.04, 0.00936155/step, 28.9272 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38876000 1949.0222 10427.2751 6873.7642 84.8770 -81491.1056 838.6670 0.0000 0.0000 24587.3012 -36730.1989 312.4586 -61317.5002 -36558.8489 310.9684 420.5295 420.1693 351310.0560 -2.7404 -3.1065 LDB: ============= START OF LOAD BALANCING ============== 1651.46 LDB: ============== END OF LOAD BALANCING =============== 1651.46 LDB: =============== DONE WITH MIGRATION ================ 1651.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1651.84 LDB: Largest compute 1140 load 0.044027 is 13.5% of average load 0.326960 LDB: Average compute 0.011186 is 3.4% of average load 0.326960 LDB: TIME 1651.85 LOAD: AVG 0.32696 MAX 0.362495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3751.39 MB LDB: TIME 1651.85 LOAD: AVG 0.32696 MAX 0.362495 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: TIME 1651.85 LOAD: AVG 0.32696 MAX 0.34443 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: ============== END OF LOAD BALANCING =============== 1651.85 LDB: =============== DONE WITH MIGRATION ================ 1651.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 38876500 -84.5921 -99.0879 -515.384 -99.0879 -257.491 88.1826 -515.384 88.1826 72.2374 GPRESSURE: 38876500 -13.8538 11.3533 -571.538 -111.036 -90.1398 -8.58213 -441.338 128.249 -91.496 PRESSAVG: 38876500 25.0363 2.60367 10.1457 2.60367 -36.908 -45.0358 10.1457 -45.0358 2.51687 GPRESSAVG: 38876500 24.2566 1.07157 9.95775 2.94293 -36.56 -47.2937 10.3054 -43.4027 2.96995 TIMING: 38876500 CPU: 1652.73, 0.00939008/step Wall: 1652.73, 0.00939008/step, 29.014 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38876500 1940.0201 10408.4343 6915.1452 96.8726 -81319.8781 674.7750 0.0000 0.0000 24333.7428 -36950.8880 309.2364 -61284.6309 -36775.4260 310.3658 -89.9484 -65.1632 351530.3012 -3.1183 -3.1112 PRESSURE: 38877000 -223.423 -124.294 -341.505 -124.294 -359.366 179.315 -341.505 179.315 128.519 GPRESSURE: 38877000 -199.655 -153.949 -302.694 -72.1324 -434.678 3.03367 -338.018 154.969 294.049 PRESSAVG: 38877000 -75.0769 -18.5771 7.82933 -18.5771 41.1808 1.70339 7.82933 1.70339 14.2838 GPRESSAVG: 38877000 -73.3642 -16.9185 8.21287 -20.2119 41.9809 2.26274 7.43211 0.460445 13.2476 TIMING: 38877000 CPU: 1657.38, 0.00930249/step Wall: 1657.38, 0.00930249/step, 28.7421 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38877000 1864.2487 10348.7550 6908.1944 84.3672 -81038.7813 373.2203 0.0000 0.0000 24531.7778 -36928.2179 311.7530 -61459.9957 -36742.7257 309.9354 -151.4234 -113.4277 351350.1156 -6.5375 -6.0452 PRESSURE: 38877500 51.1657 46.8147 42.8946 46.8147 -672.096 47.3103 42.8946 47.3103 67.1592 GPRESSURE: 38877500 213.839 -97.6352 -30.6766 -104.671 -627.712 15.2087 211.982 167.414 31.1691 PRESSAVG: 38877500 53.3911 43.2607 7.12308 43.2607 -40.8181 18.9287 7.12308 18.9287 8.41208 GPRESSAVG: 38877500 53.68 40.4456 5.89895 44.0275 -41.6123 18.7352 8.87989 20.0245 7.83235 TIMING: 38877500 CPU: 1662.02, 0.00927652/step Wall: 1662.02, 0.00927652/step, 28.6606 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38877500 1905.2850 10423.2251 6874.7367 85.1720 -81287.2160 651.7941 0.0000 0.0000 24501.1768 -36845.8263 311.3641 -61347.0031 -36670.1723 311.0413 -184.5904 -127.5679 352616.1339 6.9950 6.6334 LDB: ============= START OF LOAD BALANCING ============== 1666.35 LDB: ============== END OF LOAD BALANCING =============== 1666.36 LDB: =============== DONE WITH MIGRATION ================ 1666.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1666.73 LDB: Largest compute 1382 load 0.041547 is 12.7% of average load 0.328366 LDB: Average compute 0.011213 is 3.4% of average load 0.328366 LDB: TIME 1666.73 LOAD: AVG 0.328366 MAX 0.35794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3751.39 MB LDB: TIME 1666.74 LOAD: AVG 0.328366 MAX 0.35794 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: TIME 1666.74 LOAD: AVG 0.328366 MAX 0.346001 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: ============== END OF LOAD BALANCING =============== 1666.74 LDB: =============== DONE WITH MIGRATION ================ 1666.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 38878000 132.431 -31.5597 24.2918 -31.5597 -361.039 -363.135 24.2918 -363.135 -10.6538 GPRESSURE: 38878000 267.045 -212.068 129.782 -114.436 -409.693 -341.682 61.2224 -92.8329 -52.454 PRESSAVG: 38878000 -22.8381 67.0288 35.254 67.0288 38.3281 37.9604 35.254 37.9604 14.1094 GPRESSAVG: 38878000 -23.8787 67.8255 34.8375 67.1405 37.7783 37.907 36.8327 37.7691 12.613 TIMING: 38878000 CPU: 1666.7, 0.00935415/step Wall: 1666.7, 0.00935415/step, 28.8991 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38878000 1951.6324 10481.7331 6928.6258 94.7422 -81498.9672 725.1292 0.0000 0.0000 24066.2425 -37250.8621 305.8369 -61317.1046 -37090.8398 309.5640 -79.7540 -65.0340 350762.9242 9.8665 8.8375 PRESSURE: 38878500 -36.9722 -204.673 217.438 -204.673 187.923 172.646 217.438 172.646 -286.755 GPRESSURE: 38878500 -67.3395 -204.861 278.34 -11.879 135.571 64.295 178.94 245.693 -121.04 PRESSAVG: 38878500 40.92 -0.0423038 -11.867 -0.0423039 12.4446 34.0414 -11.867 34.0414 -13.7274 GPRESSAVG: 38878500 39.2636 1.92453 -11.4807 0.403606 10.6425 33.5339 -13.7824 34.2109 -11.0138 TIMING: 38878500 CPU: 1671.35, 0.00931409/step Wall: 1671.35, 0.00931409/step, 28.7741 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38878500 1897.8557 10421.3410 6899.7480 86.3675 -81222.4879 519.7177 0.0000 0.0000 24482.6409 -36914.8173 311.1286 -61397.4582 -36743.6940 310.6148 -45.2681 -17.6029 350008.1488 13.2124 12.9641 PRESSURE: 38879000 260.058 -642.609 47.2691 -642.609 193.293 -64.3636 47.2691 -64.3636 -144.306 GPRESSURE: 38879000 282.477 -599.528 41.9654 -366.776 188.734 -25.9578 70.9385 -208.839 -139.419 PRESSAVG: 38879000 -26.5105 49.3395 19.5248 49.3395 44.2031 -6.89392 19.5248 -6.89392 41.9695 GPRESSAVG: 38879000 -23.9441 48.5123 20.2007 49.0353 45.169 -8.07914 20.0116 -7.35437 41.4156 TIMING: 38879000 CPU: 1675.99, 0.00927268/step Wall: 1675.99, 0.00927268/step, 28.6449 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38879000 1929.8055 10594.6390 6917.7139 88.1942 -81600.8000 592.8137 0.0000 0.0000 24338.3129 -37139.3207 309.2944 -61477.6336 -36967.7976 310.5303 103.0148 110.5975 349069.0876 19.8874 20.8802 LDB: ============= START OF LOAD BALANCING ============== 1681.25 LDB: ============== END OF LOAD BALANCING =============== 1681.25 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1681.25 LDB: ============= START OF LOAD BALANCING ============== 1681.63 LDB: Largest compute 454 load 0.040523 is 12.2% of average load 0.331354 LDB: Average compute 0.011238 is 3.4% of average load 0.331354 LDB: TIME 1681.63 LOAD: AVG 0.331354 MAX 0.356506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3751.39 MB LDB: TIME 1681.63 LOAD: AVG 0.331354 MAX 0.356506 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: TIME 1681.64 LOAD: AVG 0.331354 MAX 0.349091 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3751.39 MB LDB: ============== END OF LOAD BALANCING =============== 1681.64 LDB: =============== DONE WITH MIGRATION ================ 1681.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 38879500 -199.85 -139.152 -104.347 -139.152 56.3325 55.6093 -104.347 55.6093 9.40558 GPRESSURE: 38879500 -212.938 -144.71 -245.532 -196.769 86.3811 57.9407 -114.693 -48.4159 65.4002 PRESSAVG: 38879500 -32.3228 29.2588 -11.8286 29.2588 62.1969 -1.76114 -11.8286 -1.76114 5.17474 GPRESSAVG: 38879500 -32.1236 31.2943 -11.2566 29.957 61.4549 -2.65956 -10.8381 -3.32816 5.32769 TIMING: 38879500 CPU: 1680.67, 0.00935534/step Wall: 1680.67, 0.00935534/step, 28.8989 hours remaining, 3751.394531 MB of memory in use. ENERGY: 38879500 1974.0590 10436.9210 6889.8861 99.6018 -81607.0486 666.1021 0.0000 0.0000 24253.9090 -37286.5696 308.2218 -61540.4786 -37111.2162 309.5445 -44.7039 -20.3857 349295.7281 11.6829 11.5530 WRITING COORDINATES TO DCD FILE AT STEP 38880000 WRITING COORDINATES TO RESTART FILE AT STEP 38880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38880000 49.6416 -35.707 103.481 -35.707 -226.82 161.187 103.481 161.187 -62.0138 GPRESSURE: 38880000 83.7126 -33.2232 5.88097 7.4391 -177.874 406.951 25.9023 17.8873 -100.736 PRESSAVG: 38880000 -111.438 2.79629 2.79188 2.79629 92.2844 34.7346 2.79188 34.7346 -13.6106 GPRESSAVG: 38880000 -111.382 0.252574 1.37223 1.98422 92.0083 37.3687 1.14585 34.4674 -12.9106 TIMING: 38880000 CPU: 1685.35, 0.00935793/step Wall: 1685.35, 0.00935793/step, 28.9056 hours remaining, 3757.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38880000 1892.0092 10389.2568 6893.3298 101.4883 -81434.1185 549.6195 0.0000 0.0000 24377.2225 -37231.1923 309.7889 -61608.4148 -37046.9809 310.4684 -79.7307 -64.9658 350385.0473 -10.9216 -10.7616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38880000 PRESSURE: 38880500 673.771 232.824 -147.6 232.824 238.283 -54.9967 -147.6 -54.9967 -30.3352 GPRESSURE: 38880500 624.343 196.714 21.5028 247.744 257.272 -34.8875 -301.845 -35.6637 9.10546 PRESSAVG: 38880500 -76.7161 16.4647 -14.8031 16.4647 28.0268 -45.5664 -14.8031 -45.5664 -6.18741 GPRESSAVG: 38880500 -77.5313 15.007 -11.7789 14.7273 28.4462 -45.2377 -15.4439 -45.0521 -5.77566 TIMING: 38880500 CPU: 1690.13, 0.00957038/step Wall: 1690.13, 0.00957038/step, 29.5605 hours remaining, 3757.394531 MB of memory in use. ENERGY: 38880500 1875.8273 10558.4449 6955.4676 89.1072 -81259.0912 488.9354 0.0000 0.0000 24547.5775 -36743.7312 311.9538 -61291.3087 -36576.8636 310.7478 293.9065 296.9068 350779.1731 -18.2922 -18.2869 LDB: ============= START OF LOAD BALANCING ============== 1696.34 LDB: ============== END OF LOAD BALANCING =============== 1696.34 LDB: =============== DONE WITH MIGRATION ================ 1696.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1696.72 LDB: Largest compute 3083 load 0.041055 is 12.4% of average load 0.330866 LDB: Average compute 0.011260 is 3.4% of average load 0.330866 LDB: TIME 1696.73 LOAD: AVG 0.330866 MAX 0.36224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.39 MB LDB: TIME 1696.73 LOAD: AVG 0.330866 MAX 0.36224 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3757.39 MB LDB: TIME 1696.73 LOAD: AVG 0.330866 MAX 0.348773 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3757.39 MB LDB: ============== END OF LOAD BALANCING =============== 1696.73 LDB: =============== DONE WITH MIGRATION ================ 1696.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 38881000 153.274 355.969 16.031 355.969 520.212 -60.2448 16.031 -60.2448 331.088 GPRESSURE: 38881000 236.576 238.284 -32.043 256.32 611.149 -112.913 -9.19378 -168.643 209.551 PRESSAVG: 38881000 49.0385 -26.5243 -16.017 -26.5243 -1.70788 22.9145 -16.017 22.9145 -9.50609 GPRESSAVG: 38881000 48.5081 -27.5931 -17.9238 -27.1201 -1.79222 21.0628 -16.0612 24.8679 -11.0024 TIMING: 38881000 CPU: 1694.83, 0.00940243/step Wall: 1694.83, 0.00940243/step, 29.0405 hours remaining, 3757.394531 MB of memory in use. ENERGY: 38881000 1888.8748 10402.4885 6922.1749 89.6994 -81464.2492 677.1183 0.0000 0.0000 24609.3115 -36874.5818 312.7383 -61483.8933 -36693.7469 311.8518 334.8582 352.4255 349204.1947 12.6082 11.9045 PRESSURE: 38881500 -571.802 259.78 152.882 259.78 210.492 -154.601 152.882 -154.601 120.499 GPRESSURE: 38881500 -301.02 333.145 173.684 23.3548 183.482 -172.162 201.705 -183.886 -61.4877 PRESSAVG: 38881500 24.9726 31.3251 -30.3529 31.3251 22.4027 14.3929 -30.3529 14.3929 15.8011 GPRESSAVG: 38881500 24.936 31.9028 -28.672 30.9735 22.3012 16.1697 -32.0303 12.9718 15.3252 TIMING: 38881500 CPU: 1699.49, 0.00932155/step Wall: 1699.49, 0.00932156/step, 28.7894 hours remaining, 3757.394531 MB of memory in use. ENERGY: 38881500 1895.6162 10370.3155 6925.4771 96.1827 -81518.6765 611.3191 0.0000 0.0000 24241.6805 -37378.0855 308.0664 -61619.7660 -37194.7795 310.4619 -80.2705 -59.6753 349961.9810 21.0588 20.8541 PRESSURE: 38882000 315.413 -85.2304 146.334 -85.2304 160.303 -256.057 146.334 -256.057 -434.688 GPRESSURE: 38882000 397.783 -46.0124 325.418 -72.1852 194.4 -393.849 214.103 -418.661 -549.406 PRESSAVG: 38882000 -21.5909 18.5498 30.4093 18.5498 15.2489 -22.7867 30.4093 -22.7867 4.13105 GPRESSAVG: 38882000 -19.9332 17.731 32.0734 19.4095 15.3815 -23.4605 29.3305 -23.9409 4.70412 TIMING: 38882000 CPU: 1704.16, 0.00932985/step Wall: 1704.16, 0.00932985/step, 28.8137 hours remaining, 3757.394531 MB of memory in use. ENERGY: 38882000 1886.3530 10359.6136 6874.2861 105.9691 -81615.3970 753.2757 0.0000 0.0000 24283.7281 -37352.1714 308.6008 -61635.8995 -37179.6308 308.4268 13.6762 14.2593 350519.8380 -0.7370 0.0508 PRESSURE: 38882500 -248.07 -154.469 136.337 -154.469 160.079 9.87567 136.337 9.87567 -173.435 GPRESSURE: 38882500 -230.11 83.7964 82.2483 -249.39 226.939 117.487 -141.171 -121.409 -189.399 PRESSAVG: 38882500 -78.2552 13.2745 24.2766 13.2745 14.7911 -58.8095 24.2766 -58.8095 -6.37866 GPRESSAVG: 38882500 -79.7367 14.5151 22.4176 12.8179 15.5668 -57.8841 24.0144 -59.0721 -7.14728 TIMING: 38882500 CPU: 1708.81, 0.00929617/step Wall: 1708.81, 0.00929617/step, 28.7084 hours remaining, 3757.394531 MB of memory in use. ENERGY: 38882500 1916.9948 10284.3983 6876.0284 87.5824 -81644.0612 637.5174 0.0000 0.0000 24524.9411 -37316.5988 311.6661 -61841.5398 -37129.4839 310.1450 -87.1422 -64.1899 350930.2594 -23.2809 -23.7724 LDB: ============= START OF LOAD BALANCING ============== 1711.27 LDB: ============== END OF LOAD BALANCING =============== 1711.27 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1711.27 LDB: ============= START OF LOAD BALANCING ============== 1711.65 LDB: Largest compute 3084 load 0.045933 is 14.0% of average load 0.328733 LDB: Average compute 0.011226 is 3.4% of average load 0.328733 LDB: TIME 1711.65 LOAD: AVG 0.328733 MAX 0.362109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.39 MB LDB: TIME 1711.65 LOAD: AVG 0.328733 MAX 0.362109 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3757.39 MB LDB: TIME 1711.66 LOAD: AVG 0.328733 MAX 0.346593 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3757.39 MB LDB: ============== END OF LOAD BALANCING =============== 1711.66 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1711.66 PRESSURE: 38883000 142.286 -300.672 -298.547 -300.672 731.46 -179.097 -298.547 -179.097 -323.335 GPRESSURE: 38883000 137.217 -434.609 -248.611 -301.628 736.484 -264.194 -254.682 -315.16 -242.192 PRESSAVG: 38883000 12.846 6.97318 -24.0581 6.97318 -11.7363 40.998 -24.0581 40.998 -5.51362 GPRESSAVG: 38883000 11.4171 6.39759 -23.4191 7.06075 -11.697 39.5723 -23.5565 41.1534 -5.50944 TIMING: 38883000 CPU: 1713.5, 0.00938073/step Wall: 1713.5, 0.00938073/step, 28.9682 hours remaining, 3757.394531 MB of memory in use. ENERGY: 38883000 1863.4380 10530.0773 6920.6148 93.0163 -81566.2026 732.8246 0.0000 0.0000 24327.0527 -37099.1789 309.1514 -61426.2316 -36921.7602 308.5174 183.4701 210.5030 350531.0557 -1.4680 -1.9298 PRESSURE: 38883500 -258.314 -271.922 -107.21 -271.922 66.6219 111.33 -107.21 111.33 316.951 GPRESSURE: 38883500 -207.283 -347.084 -181.383 -125.928 83.2292 113.19 -27.8104 48.1145 250.096 PRESSAVG: 38883500 -24.6053 -40.5704 -44.1947 -40.5704 1.20936 27.4919 -44.1947 27.4919 -6.10807 GPRESSAVG: 38883500 -23.31 -41.1572 -44.4927 -38.4948 1.24842 27.8336 -46.4948 27.0955 -6.16398 TIMING: 38883500 CPU: 1718.14, 0.00928672/step Wall: 1718.14, 0.00928672/step, 28.6766 hours remaining, 3757.394531 MB of memory in use. ENERGY: 38883500 1875.5869 10455.4815 6916.2590 93.2816 -81612.7495 659.1762 0.0000 0.0000 24515.9638 -37097.0006 311.5521 -61612.9643 -36910.0248 310.4695 41.7529 42.0142 350526.8710 -9.8347 -9.4085 PRESSURE: 38884000 480.336 -715.562 249.226 -715.562 -45.9398 56.7111 249.226 56.7111 -292.793 GPRESSURE: 38884000 407.928 -656.009 188.389 -592.38 0.422871 127.302 -7.0037 -266.152 -195.579 PRESSAVG: 38884000 -4.95854 -58.5514 -22.5834 -58.5514 58.1333 -10.2478 -22.5834 -10.2478 3.14014 GPRESSAVG: 38884000 -5.48693 -57.2652 -22.1407 -59.4093 59.5219 -11.0175 -23.8281 -11.3735 4.86586 TIMING: 38884000 CPU: 1722.82, 0.00935591/step Wall: 1722.82, 0.00935591/step, 28.889 hours remaining, 3757.394531 MB of memory in use. ENERGY: 38884000 1895.9447 10599.4258 6894.2842 85.2796 -81590.7571 622.2613 0.0000 0.0000 24445.8386 -37047.7228 310.6609 -61493.5614 -36864.1948 311.1359 47.2010 70.9238 350236.1951 18.7716 19.6336 LDB: ============= START OF LOAD BALANCING ============== 1726.22 LDB: ============== END OF LOAD BALANCING =============== 1726.22 LDB: =============== DONE WITH MIGRATION ================ 1726.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1726.59 LDB: Largest compute 3380 load 0.042241 is 12.8% of average load 0.329676 LDB: Average compute 0.011211 is 3.4% of average load 0.329676 LDB: TIME 1726.6 LOAD: AVG 0.329676 MAX 0.360783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.39 MB LDB: TIME 1726.6 LOAD: AVG 0.329676 MAX 0.360783 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3757.39 MB LDB: TIME 1726.6 LOAD: AVG 0.329676 MAX 0.347259 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3757.39 MB LDB: ============== END OF LOAD BALANCING =============== 1726.61 LDB: =============== DONE WITH MIGRATION ================ 1726.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 38884500 135.855 -118.371 71.3653 -118.371 -34.447 153.237 71.3653 153.237 -206.718 GPRESSURE: 38884500 214.326 -73.0479 195.489 -127.595 37.568 139.302 137.37 49.28 -260.454 PRESSAVG: 38884500 -52.2475 -14.5545 57.7843 -14.5545 -6.20108 42.5644 57.7843 42.5644 8.09677 GPRESSAVG: 38884500 -51.1933 -15.4407 55.9735 -14.4147 -6.46683 43.8461 56.9676 41.5927 7.77731 TIMING: 38884500 CPU: 1727.51, 0.00938439/step Wall: 1727.51, 0.00938439/step, 28.9756 hours remaining, 3757.394531 MB of memory in use. ENERGY: 38884500 1964.6623 10406.3659 6947.1969 106.4393 -81624.8979 733.4773 0.0000 0.0000 24501.7950 -36964.9612 311.3720 -61466.7562 -36783.2066 310.3640 -35.1036 -2.8533 350329.2499 -16.7839 -16.6276 WRITING COORDINATES TO DCD FILE AT STEP 38885000 WRITING COORDINATES TO RESTART FILE AT STEP 38885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38885000 -373.676 -192.311 257.058 -192.311 -254.564 91.9845 257.058 91.9845 202.268 GPRESSURE: 38885000 -239.436 -63.392 145.674 -160.563 -292.228 -31.4412 296.684 -73.8366 141.399 PRESSAVG: 38885000 -32.0415 -64.998 78.2249 -64.998 -13.2719 47.0523 78.2249 47.0523 -0.366338 GPRESSAVG: 38885000 -32.3802 -64.17 76.925 -66.0186 -11.4329 47.4275 79.8333 48.8429 -0.159446 TIMING: 38885000 CPU: 1732.21, 0.00939959/step Wall: 1732.21, 0.00939959/step, 29.0212 hours remaining, 3763.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38885000 1884.4798 10397.0307 6997.5569 100.2095 -81645.1065 701.9868 0.0000 0.0000 24259.1147 -37304.7280 308.2880 -61563.8427 -37132.6294 310.0194 -141.9909 -130.0883 351476.5852 -15.2266 -14.6575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38885000 PRESSURE: 38885500 150.398 -162.207 236.867 -162.207 510.117 15.5598 236.867 15.5598 533.135 GPRESSURE: 38885500 272.115 -124.986 172.876 -141.892 637.887 53.8875 377.51 65.8967 400.827 PRESSAVG: 38885500 -16.3321 -20.4126 83.1603 -20.4126 35.1312 39.5891 83.1603 39.5891 -6.75976 GPRESSAVG: 38885500 -14.4609 -21.3915 83.9719 -21.3388 33.4644 40.4019 82.6242 39.3865 -6.45993 TIMING: 38885500 CPU: 1736.88, 0.00932943/step Wall: 1736.88, 0.00932943/step, 28.8033 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38885500 1871.9320 10334.5944 6922.7832 95.8684 -81434.5028 715.9684 0.0000 0.0000 24461.1148 -37032.2415 310.8550 -61493.3564 -36847.7355 309.0202 397.8833 436.9428 349813.4955 4.0131 4.1812 LDB: ============= START OF LOAD BALANCING ============== 1741.21 LDB: ============== END OF LOAD BALANCING =============== 1741.21 LDB: =============== DONE WITH MIGRATION ================ 1741.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1741.59 LDB: Largest compute 798 load 0.041555 is 12.6% of average load 0.329606 LDB: Average compute 0.011255 is 3.4% of average load 0.329606 LDB: TIME 1741.59 LOAD: AVG 0.329606 MAX 0.356666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 1741.59 LOAD: AVG 0.329606 MAX 0.356666 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 1741.6 LOAD: AVG 0.329606 MAX 0.34727 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 1741.6 LDB: =============== DONE WITH MIGRATION ================ 1741.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 38886000 30.999 93.2012 213.393 93.2012 401.085 241.448 213.393 241.448 545.78 GPRESSURE: 38886000 -17.4818 -55.4152 278.417 118.735 546.5 6.22655 309.261 357.409 549.237 PRESSAVG: 38886000 -53.1368 -3.86649 15.0955 -3.86649 70.2598 40.7166 15.0955 40.7166 19.7945 GPRESSAVG: 38886000 -53.7976 -4.34219 14.4007 -3.96435 70.5813 38.867 14.7355 38.9783 18.2449 TIMING: 38886000 CPU: 1741.57, 0.00938383/step Wall: 1741.57, 0.00938383/step, 28.97 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38886000 1857.9981 10412.5446 6943.3186 82.8251 -81478.5116 630.5353 0.0000 0.0000 24430.1006 -37121.1893 310.4609 -61551.2899 -36948.5265 309.6638 325.9545 359.4181 350004.5821 12.3058 11.6762 PRESSURE: 38886500 377.236 112.383 34.3517 112.383 -32.9014 342.414 34.3517 342.414 -34.2446 GPRESSURE: 38886500 417.767 108.271 -181.004 68.8639 72.0126 299.176 62.3692 227.94 -32.8089 PRESSAVG: 38886500 26.6465 10.1746 37.5439 10.1746 28.4743 0.265421 37.5439 0.265421 29.2605 GPRESSAVG: 38886500 27.2774 9.25765 39.0081 8.44043 27.5184 -1.12605 38.4233 0.880577 28.4683 TIMING: 38886500 CPU: 1746.25, 0.00935881/step Wall: 1746.25, 0.00935881/step, 28.8914 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38886500 1917.7828 10243.2024 6961.4574 83.0219 -81496.4103 632.1209 0.0000 0.0000 24214.2715 -37444.5534 307.7181 -61658.8249 -37259.3633 309.1856 103.3634 152.3237 348851.9472 28.1271 27.7547 PRESSURE: 38887000 395.471 -260.438 -173.746 -260.438 114.315 -90.0237 -173.746 -90.0237 188.201 GPRESSURE: 38887000 383.699 -209.364 -84.7278 -169.688 70.1237 -56.8398 50.0181 -0.317547 278.656 PRESSAVG: 38887000 -16.1036 27.8666 66.6016 27.8666 27.9713 7.20604 66.6016 7.20604 0.828184 GPRESSAVG: 38887000 -18.1071 28.5234 64.4435 29.2246 28.3085 7.01667 66.2148 7.6951 1.07286 TIMING: 38887000 CPU: 1750.93, 0.00936074/step Wall: 1750.93, 0.00936074/step, 28.8961 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38887000 1905.7671 10490.9455 6895.7547 85.6810 -81661.7015 707.7115 0.0000 0.0000 24396.1813 -37179.6604 310.0298 -61575.8417 -37010.5745 308.0035 232.6623 244.1595 350167.9933 4.2320 3.7581 LDB: ============= START OF LOAD BALANCING ============== 1756.21 LDB: ============== END OF LOAD BALANCING =============== 1756.21 LDB: =============== DONE WITH MIGRATION ================ 1756.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1756.59 LDB: Largest compute 798 load 0.045552 is 13.8% of average load 0.329494 LDB: Average compute 0.011210 is 3.4% of average load 0.329494 LDB: TIME 1756.59 LOAD: AVG 0.329494 MAX 0.361827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 1756.6 LOAD: AVG 0.329494 MAX 0.361827 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 1756.6 LOAD: AVG 0.329494 MAX 0.347064 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 1756.6 LDB: =============== DONE WITH MIGRATION ================ 1756.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 38887500 -165.717 -222.558 -32.118 -222.558 261.931 103.028 -32.118 103.028 358.946 GPRESSURE: 38887500 12.3746 -361.027 -113.427 -112.055 229.342 -6.23457 33.5941 -1.89424 283.931 PRESSAVG: 38887500 27.0439 -16.8011 36.2831 -16.8011 -59.5815 -19.0705 36.2831 -19.0705 6.90785 GPRESSAVG: 38887500 29.0084 -18.1147 34.3579 -16.2861 -61.0034 -18.1678 36.1992 -20.1895 5.37287 TIMING: 38887500 CPU: 1755.63, 0.00939805/step Wall: 1755.63, 0.00939805/step, 29.01 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38887500 1905.5895 10526.0329 6936.3432 87.4974 -81781.7970 773.9121 0.0000 0.0000 24432.6087 -37119.8133 310.4928 -61552.4220 -36946.8878 309.6430 151.7199 175.2159 351614.1015 -8.5433 -8.8740 PRESSURE: 38888000 -494.642 -98.8528 118.028 -98.8528 -238.766 -104.364 118.028 -104.364 -608.588 GPRESSURE: 38888000 -415.021 -156.713 163.676 -116.54 -267.369 -62.3274 55.5532 -273.953 -585.662 PRESSAVG: 38888000 -34.5727 -30.7176 60.4034 -30.7176 0.0662612 -69.2592 60.4034 -69.2592 4.07234 GPRESSAVG: 38888000 -34.1665 -29.9334 61.5249 -31.2344 0.0605288 -67.1747 59.6005 -67.6979 2.09726 TIMING: 38888000 CPU: 1760.29, 0.00932843/step Wall: 1760.29, 0.00932842/step, 28.7937 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38888000 1942.5757 10390.3690 6901.3040 85.9681 -81334.7837 690.7950 0.0000 0.0000 24342.7491 -36981.0229 309.3508 -61323.7720 -36807.0640 310.2004 -447.3322 -422.6842 351774.8265 -10.1447 -10.6696 PRESSURE: 38888500 337.929 1.61657 144.771 1.61657 226.385 88.3191 144.771 88.3191 100.586 GPRESSURE: 38888500 237.408 -3.41912 249.382 -130.454 316.468 47.5236 264.819 149.19 150.653 PRESSAVG: 38888500 -37.5962 72.8477 29.51 72.8477 27.9563 -42.1882 29.51 -42.1882 12.2283 GPRESSAVG: 38888500 -38.3514 72.63 29.761 73.779 26.0719 -44.3349 31.0679 -40.3549 11.7081 TIMING: 38888500 CPU: 1764.97, 0.0093487/step Wall: 1764.97, 0.0093487/step, 28.855 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38888500 1902.3755 10369.2632 6891.0653 90.0511 -81540.0237 798.2095 0.0000 0.0000 24347.6234 -37141.4359 309.4128 -61489.0592 -36960.5447 309.9634 221.6334 234.8428 351851.7904 0.8628 -0.1905 LDB: ============= START OF LOAD BALANCING ============== 1771.21 LDB: ============== END OF LOAD BALANCING =============== 1771.21 LDB: =============== DONE WITH MIGRATION ================ 1771.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1771.59 LDB: Largest compute 798 load 0.040972 is 12.5% of average load 0.328415 LDB: Average compute 0.011215 is 3.4% of average load 0.328415 LDB: TIME 1771.59 LOAD: AVG 0.328415 MAX 0.36114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 1771.59 LOAD: AVG 0.328415 MAX 0.36114 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 1771.6 LOAD: AVG 0.328415 MAX 0.346277 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 1771.6 LDB: =============== DONE WITH MIGRATION ================ 1771.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 38889000 -412.178 -400.229 233.031 -400.229 317.499 -96.4103 233.031 -96.4103 72.7331 GPRESSURE: 38889000 -204.425 -343.405 347.014 -326.308 193.245 -14.5805 171.365 -39.1392 21.5196 PRESSAVG: 38889000 -8.20882 -1.41094 36.7502 -1.41094 1.66388 -53.0128 36.7502 -53.0128 -16.4944 GPRESSAVG: 38889000 -9.10343 -0.142619 35.7867 -2.51801 1.21391 -51.3483 37.0212 -51.8215 -14.5964 TIMING: 38889000 CPU: 1769.7, 0.00946079/step Wall: 1769.7, 0.00946079/step, 29.1997 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38889000 1892.2962 10335.2868 6862.9217 96.2860 -81748.7944 818.0688 0.0000 0.0000 24317.3440 -37426.5910 309.0280 -61743.9350 -37243.0699 308.7543 -7.3153 3.4467 351790.1236 -7.6798 -7.4953 PRESSURE: 38889500 59.5385 481.223 391.155 481.223 288.452 183.542 391.155 183.542 -445.471 GPRESSURE: 38889500 12.1186 586.622 235.441 239.302 362.836 47.1836 465.138 97.6058 -374 PRESSAVG: 38889500 6.80482 -8.42913 30.326 -8.42913 28.8662 9.05167 30.326 9.05167 5.71162 GPRESSAVG: 38889500 5.8787 -7.61579 31.2369 -7.41905 30.3795 10.2358 30.1283 8.20304 5.34893 TIMING: 38889500 CPU: 1774.36, 0.0093298/step Wall: 1774.36, 0.0093298/step, 28.7941 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38889500 1932.7131 10436.9772 6926.2414 96.5902 -81899.2103 800.3157 0.0000 0.0000 24579.2270 -37127.1457 312.3560 -61706.3727 -36950.9061 308.9468 -32.4935 0.3183 349515.1007 13.7942 13.8690 WRITING COORDINATES TO DCD FILE AT STEP 38890000 WRITING COORDINATES TO RESTART FILE AT STEP 38890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38890000 133.432 319.827 49.9498 319.827 480.668 -25.8724 49.9498 -25.8724 -104.911 GPRESSURE: 38890000 232.141 206.829 73.0642 271.073 435.836 -15.1158 -112.747 201.056 -1.86524 PRESSAVG: 38890000 -63.8793 -11.9549 67.6488 -11.9549 129.585 -19.7399 67.6488 -19.7399 -0.423591 GPRESSAVG: 38890000 -63.0059 -12.258 68.3065 -11.7404 129.804 -19.6516 66.6782 -17.655 0.540524 TIMING: 38890000 CPU: 1779.04, 0.00936173/step Wall: 1779.04, 0.00936174/step, 28.8914 hours remaining, 3763.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38890000 1856.3560 10459.8537 6955.1062 94.7356 -81357.0727 513.5968 0.0000 0.0000 24244.5707 -37232.8537 308.1032 -61477.4245 -37060.6192 310.2989 169.7293 222.0371 350453.7697 21.7608 22.4461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38890000 PRESSURE: 38890500 -241.179 14.9678 -218.255 14.9678 281.206 -88.9753 -218.255 -88.9753 498.387 GPRESSURE: 38890500 -250.258 132.476 -234.438 156.536 336.76 -156.705 -336.176 -143.244 551.138 PRESSAVG: 38890500 -69.2025 -4.59454 32.7609 -4.59454 91.3851 -31.329 32.7609 -31.329 13.9759 GPRESSAVG: 38890500 -69.4389 -5.5183 30.8613 -4.48195 91.826 -29.7184 32.7176 -33.4883 13.4567 TIMING: 38890500 CPU: 1783.74, 0.00939191/step Wall: 1783.74, 0.00939191/step, 28.9832 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38890500 1908.2634 10352.2719 6963.3074 90.6747 -81357.2987 567.4627 0.0000 0.0000 24330.7222 -37144.5964 309.1980 -61475.3187 -36961.8608 309.9135 179.4715 212.5467 350867.0463 12.0529 11.9479 LDB: ============= START OF LOAD BALANCING ============== 1786.2 LDB: ============== END OF LOAD BALANCING =============== 1786.2 LDB: =============== DONE WITH MIGRATION ================ 1786.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1786.58 LDB: Largest compute 166 load 0.040836 is 12.4% of average load 0.328309 LDB: Average compute 0.011202 is 3.4% of average load 0.328309 LDB: TIME 1786.58 LOAD: AVG 0.328309 MAX 0.36039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 1786.58 LOAD: AVG 0.328309 MAX 0.36039 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 1786.59 LOAD: AVG 0.328309 MAX 0.345757 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 1786.59 LDB: =============== DONE WITH MIGRATION ================ 1786.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 38891000 346.441 -544.658 -401.559 -544.658 626.428 271.732 -401.559 271.732 236.393 GPRESSURE: 38891000 406.281 -569.567 -318.475 -519.546 636.204 259.164 -125.736 394.48 205.73 PRESSAVG: 38891000 -90.8106 -55.914 22.6372 -55.914 41.9456 -14.2406 22.6372 -14.2406 -1.16812 GPRESSAVG: 38891000 -88.0159 -55.4329 24.7953 -56.9816 39.3996 -14.3681 22.9494 -14.2212 -0.247448 TIMING: 38891000 CPU: 1788.46, 0.00943575/step Wall: 1788.46, 0.00943575/step, 29.1172 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38891000 1874.4688 10499.8533 6933.4003 89.6713 -81146.2997 641.7137 0.0000 0.0000 24497.7879 -36609.4044 311.3211 -61107.1923 -36433.4379 310.4251 403.0877 416.0716 349754.9942 -16.6777 -16.2879 PRESSURE: 38891500 -491.346 -375.145 274.978 -375.145 -132.052 -110.224 274.978 -110.224 -273.387 GPRESSURE: 38891500 -472.273 -195.157 211.525 -256.773 -123.775 -112.818 152.869 -116.84 -217.82 PRESSAVG: 38891500 -75.0323 -38.4515 20.6416 -38.4515 78.1435 27.2384 20.6416 27.2384 -19.5437 GPRESSAVG: 38891500 -74.5364 -37.8643 21.3311 -39.4667 78.4866 26.5581 19.6887 27.6306 -20.1058 TIMING: 38891500 CPU: 1793.16, 0.00941519/step Wall: 1793.16, 0.00941519/step, 29.0524 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38891500 1911.0508 10349.2449 6923.9166 81.1440 -81230.3192 684.0409 0.0000 0.0000 24512.7919 -36768.1302 311.5117 -61280.9221 -36587.4715 311.8805 -298.9283 -271.2892 351567.9806 -5.4775 -5.3852 PRESSURE: 38892000 -139.424 -270.702 -364.707 -270.702 -289.736 80.1018 -364.707 80.1018 -151.616 GPRESSURE: 38892000 -165.137 -229.55 -270.394 -98.3684 -261.3 134.625 -224.889 73.6972 -67.7 PRESSAVG: 38892000 -90.367 6.22133 4.7055 6.22133 65.3209 29.289 4.7055 29.289 0.379734 GPRESSAVG: 38892000 -89.6348 5.81687 3.98469 6.14609 67.6922 30.2295 5.40344 30.0059 0.916659 TIMING: 38892000 CPU: 1797.87, 0.00940584/step Wall: 1797.87, 0.00940584/step, 29.0222 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38892000 1942.2884 10521.1531 6950.9723 99.8947 -81602.9355 725.7454 0.0000 0.0000 24335.0328 -37027.8489 309.2528 -61362.8816 -36852.6603 312.1363 -193.5919 -164.7124 350787.6177 -8.2221 -7.0087 LDB: ============= START OF LOAD BALANCING ============== 1801.26 LDB: ============== END OF LOAD BALANCING =============== 1801.26 LDB: =============== DONE WITH MIGRATION ================ 1801.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1801.64 LDB: Largest compute 798 load 0.042045 is 12.7% of average load 0.330180 LDB: Average compute 0.011217 is 3.4% of average load 0.330180 LDB: TIME 1801.64 LOAD: AVG 0.33018 MAX 0.356716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 1801.64 LOAD: AVG 0.33018 MAX 0.356716 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 1801.65 LOAD: AVG 0.33018 MAX 0.348011 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 1801.65 LDB: =============== DONE WITH MIGRATION ================ 1801.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 38892500 187.492 45.0807 -58.7885 45.0807 672.33 277.769 -58.7885 277.769 -121.283 GPRESSURE: 38892500 211.924 -109.259 -154.268 205.523 652.067 318.486 43.4982 319.91 -26.8582 PRESSAVG: 38892500 -83.3112 -40.9483 33.0709 -40.9483 86.4719 34.8931 33.0709 34.8931 -1.5737 GPRESSAVG: 38892500 -82.8447 -41.3948 33.3496 -41.1897 84.0171 34.6465 32.3728 34.8986 -0.267918 TIMING: 38892500 CPU: 1802.55, 0.00936943/step Wall: 1802.55, 0.00936943/step, 28.9086 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38892500 1891.0169 10458.6683 6899.3202 85.7067 -81267.7255 588.7228 0.0000 0.0000 24380.8420 -36963.4487 309.8349 -61344.2907 -36784.1026 310.0228 246.1795 279.0441 350704.2823 0.5290 0.3015 PRESSURE: 38893000 -62.681 107.349 -208.279 107.349 469.757 66.618 -208.279 66.618 -147.529 GPRESSURE: 38893000 -10.6193 -55.7514 -181.876 102.658 446.566 1.51882 8.48363 29.1618 -159.345 PRESSAVG: 38893000 -85.5325 -16.5914 12.9477 -16.5914 21.8931 -8.07813 12.9477 -8.07813 -22.963 GPRESSAVG: 38893000 -84.4578 -15.4477 11.1642 -16.7725 21.8543 -9.14045 14.3246 -6.88215 -21.9131 TIMING: 38893000 CPU: 1807.24, 0.00937053/step Wall: 1807.24, 0.00937053/step, 28.9107 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38893000 1869.6643 10265.6964 6907.0952 98.4909 -81740.5812 769.7890 0.0000 0.0000 24425.7828 -37404.0627 310.4060 -61829.8455 -37216.4714 309.2246 86.5156 92.2005 351696.2806 -28.8675 -28.1722 PRESSURE: 38893500 -110.056 -282.3 21.8078 -282.3 -262.816 67.9289 21.8078 67.9289 170.954 GPRESSURE: 38893500 -155.375 -232.399 -9.05471 -283.765 -137.239 53.5418 -5.27466 165.998 210.1 PRESSAVG: 38893500 -64.2826 -59.0541 -24.8205 -59.0541 -22.8725 -30.2909 -24.8205 -30.2909 -0.860871 GPRESSAVG: 38893500 -64.1876 -59.044 -24.64 -58.8164 -21.9149 -30.5046 -24.1705 -30.3912 -1.19648 TIMING: 38893500 CPU: 1811.94, 0.00941268/step Wall: 1811.94, 0.00941268/step, 29.0394 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38893500 1891.6560 10309.3621 6955.6415 88.7966 -81722.3577 679.4924 0.0000 0.0000 24150.8388 -37646.5703 306.9120 -61797.4091 -37473.9785 307.9022 -67.3055 -27.5046 350343.0656 -29.3386 -29.0996 LDB: ============= START OF LOAD BALANCING ============== 1816.29 LDB: ============== END OF LOAD BALANCING =============== 1816.29 LDB: =============== DONE WITH MIGRATION ================ 1816.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1816.67 LDB: Largest compute 832 load 0.040106 is 12.2% of average load 0.329710 LDB: Average compute 0.011245 is 3.4% of average load 0.329710 LDB: TIME 1816.67 LOAD: AVG 0.32971 MAX 0.358395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 1816.67 LOAD: AVG 0.32971 MAX 0.358395 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 1816.67 LOAD: AVG 0.32971 MAX 0.347622 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 1816.68 LDB: =============== DONE WITH MIGRATION ================ 1816.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 38894000 -119.582 -52.9671 37.8889 -52.9671 -425.191 -193.186 37.8889 -193.186 74.4089 GPRESSURE: 38894000 -75.3647 -30.6974 59.3169 -16.3183 -496.279 -113.128 59.2576 -256.032 130.989 PRESSAVG: 38894000 45.4785 -28.8937 8.43085 -28.8937 7.52912 28.1464 8.43085 28.1464 -4.62331 GPRESSAVG: 38894000 46.8937 -29.2125 8.76163 -29.3525 5.11025 27.8678 7.63938 26.9006 -3.1489 TIMING: 38894000 CPU: 1816.66, 0.00943883/step Wall: 1816.66, 0.00943883/step, 29.1188 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38894000 1870.4849 10415.5517 6947.2129 76.1504 -81717.6112 711.6908 0.0000 0.0000 24338.8578 -37357.6627 309.3014 -61696.5205 -37175.6403 307.9103 -156.7879 -146.8848 351540.4359 16.1281 16.2850 PRESSURE: 38894500 103.111 29.0606 74.6937 29.0606 -102.265 65.8709 74.6937 65.8709 235.001 GPRESSURE: 38894500 135.469 -81.7519 19.9053 182.415 2.90327 70.7512 109.927 -147.125 211.271 PRESSAVG: 38894500 -56.2554 -14.2174 8.45858 -14.2174 32.3589 3.87546 8.45858 3.87546 -17.1194 GPRESSAVG: 38894500 -56.7523 -14.6934 8.10641 -12.9172 32.9242 3.65664 9.71438 5.43539 -17.5865 TIMING: 38894500 CPU: 1821.35, 0.00938099/step Wall: 1821.35, 0.00938099/step, 28.9391 hours remaining, 3763.394531 MB of memory in use. ENERGY: 38894500 1900.6107 10357.3778 6980.0726 89.9822 -81552.3555 658.3286 0.0000 0.0000 24406.8610 -37159.1228 310.1656 -61565.9837 -36983.9828 309.3953 78.6160 116.5477 350952.7145 -13.6720 -13.8049 WRITING COORDINATES TO DCD FILE AT STEP 38895000 WRITING COORDINATES TO RESTART FILE AT STEP 38895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38895000 -199.288 -139.915 -47.7665 -139.915 -529.348 -30.3365 -47.7665 -30.3365 371.308 GPRESSURE: 38895000 -131.827 -122.563 -189.545 -111.615 -395.707 -32.119 -61.2126 -209.293 227.789 PRESSAVG: 38895000 78.9761 -30.9823 35.5233 -30.9823 -24.1912 85.3832 35.5233 85.3832 -41.4948 GPRESSAVG: 38895000 78.5416 -31.0971 36.4026 -31.1613 -24.7378 85.3087 33.8507 83.3862 -41.167 TIMING: 38895000 CPU: 1826.04, 0.00937049/step Wall: 1826.04, 0.0093705/step, 28.9054 hours remaining, 3769.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38895000 1906.4607 10377.3394 6918.9234 72.9309 -81712.1724 739.6430 0.0000 0.0000 24316.8284 -37380.0466 309.0214 -61696.8750 -37207.1172 309.5090 -119.1094 -99.9152 351496.2329 4.4300 4.2123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38895000 LDB: ============= START OF LOAD BALANCING ============== 1831.36 LDB: ============== END OF LOAD BALANCING =============== 1831.36 LDB: =============== DONE WITH MIGRATION ================ 1831.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1831.74 LDB: Largest compute 1382 load 0.041942 is 12.7% of average load 0.329406 LDB: Average compute 0.011202 is 3.4% of average load 0.329406 LDB: TIME 1831.74 LOAD: AVG 0.329406 MAX 0.3603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1831.74 LOAD: AVG 0.329406 MAX 0.3603 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1831.74 LOAD: AVG 0.329406 MAX 0.34732 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1831.75 LDB: =============== DONE WITH MIGRATION ================ 1831.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 38895500 -173.859 -314.447 277.257 -314.447 -399.449 411.502 277.257 411.502 -145.63 GPRESSURE: 38895500 -38.9141 -493.03 269.294 -307.311 -431.005 184.117 341.017 588.341 -225.218 PRESSAVG: 38895500 11.046 -58.8394 59.3935 -58.8394 -42.8566 16.2035 59.3935 16.2035 22.2676 GPRESSAVG: 38895500 10.9982 -59.5126 58.5958 -60.0675 -42.665 17.926 61.935 17.6429 22.7782 TIMING: 38895500 CPU: 1830.79, 0.00950026/step Wall: 1830.79, 0.00950026/step, 29.3043 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38895500 1950.1075 10515.5789 6920.9288 87.8831 -81386.0983 603.3356 0.0000 0.0000 24169.8437 -37138.4206 307.1535 -61308.2644 -36958.0449 309.4799 -239.6460 -231.7122 351262.0869 -3.1810 -2.9628 PRESSURE: 38896000 -159.231 -193.484 38.3207 -193.484 -425.909 155.304 38.3207 155.304 -225.078 GPRESSURE: 38896000 -193.426 57.5534 248.428 -229.876 -400.047 128.342 -21.4075 400.969 -165.324 PRESSAVG: 38896000 53.6527 -17.5031 -1.79996 -17.5031 -71.947 60.5198 -1.79996 60.5198 -14.2619 GPRESSAVG: 38896000 54.3092 -15.2429 -0.331397 -18.136 -71.4158 59.9771 -0.93176 61.6755 -14.8207 TIMING: 38896000 CPU: 1835.49, 0.00940564/step Wall: 1835.49, 0.00940564/step, 29.0112 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38896000 1874.2839 10514.8437 6926.7144 96.1890 -81468.9660 599.1940 0.0000 0.0000 24190.0501 -37267.6909 307.4103 -61457.7410 -37089.8719 310.4244 -270.0727 -252.9323 351302.3011 -10.8520 -10.6424 PRESSURE: 38896500 456.358 -111.954 -20.4064 -111.954 241.013 -220.821 -20.4064 -220.821 572.031 GPRESSURE: 38896500 438.313 -104.408 196.407 148.499 298.091 -180.602 -195.802 -139.54 611.825 PRESSAVG: 38896500 7.04548 23.7664 -46.1019 23.7664 -0.45537 4.50723 -46.1019 4.50723 11.619 GPRESSAVG: 38896500 6.89996 21.4753 -45.9182 24.0951 0.356166 4.94542 -44.7783 3.88824 13.4898 TIMING: 38896500 CPU: 1840.17, 0.00935157/step Wall: 1840.17, 0.00935157/step, 28.8431 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38896500 1858.2634 10450.7675 6893.1849 87.6383 -81671.6790 910.2097 0.0000 0.0000 24315.5623 -37156.0528 309.0053 -61471.6151 -36969.5293 310.5947 423.1341 449.4095 350994.9242 6.0697 6.9153 LDB: ============= START OF LOAD BALANCING ============== 1846.38 LDB: ============== END OF LOAD BALANCING =============== 1846.38 LDB: =============== DONE WITH MIGRATION ================ 1846.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1846.75 LDB: Largest compute 1382 load 0.043975 is 13.3% of average load 0.330470 LDB: Average compute 0.011234 is 3.4% of average load 0.330470 LDB: TIME 1846.76 LOAD: AVG 0.33047 MAX 0.357869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1846.76 LOAD: AVG 0.33047 MAX 0.357869 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1846.76 LOAD: AVG 0.33047 MAX 0.348439 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1846.76 LDB: =============== DONE WITH MIGRATION ================ 1846.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 38897000 102.315 198.759 24.9967 198.759 -106.163 81.0397 24.9967 81.0397 -330.537 GPRESSURE: 38897000 88.1561 360.102 -60.7605 198.878 -13.947 229.426 -47.6818 73.7848 -392.133 PRESSAVG: 38897000 -1.61132 6.68194 21.8079 6.68194 -8.70892 46.683 21.8079 46.683 -0.490714 GPRESSAVG: 38897000 -2.6698 8.00065 21.3262 7.25537 -8.41435 48.4776 21.6486 46.133 -0.163968 TIMING: 38897000 CPU: 1844.86, 0.0093965/step Wall: 1844.86, 0.0093965/step, 28.9804 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38897000 1884.0178 10399.7114 6950.8688 101.0561 -81431.5754 591.7380 0.0000 0.0000 24611.8123 -36892.3709 312.7701 -61504.1832 -36710.7121 309.9050 -111.4615 -105.9746 351187.8399 -3.6037 -3.7494 PRESSURE: 38897500 -10.2318 366.718 39.4325 366.718 -555.93 184.298 39.4325 184.298 -116.257 GPRESSURE: 38897500 -8.74007 254.113 35.3489 296.675 -420.143 79.6658 63.7904 -89.3606 -243.75 PRESSAVG: 38897500 35.4815 -5.03663 23.5124 -5.03663 8.35179 24.051 23.5124 24.051 -26.2559 GPRESSAVG: 38897500 34.0937 -5.80894 23.4443 -4.13768 8.77281 24.5737 23.4754 23.9486 -28.2033 TIMING: 38897500 CPU: 1849.53, 0.00932377/step Wall: 1849.53, 0.00932377/step, 28.7548 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38897500 1890.9754 10379.1130 6914.4869 91.2986 -81041.9085 411.3526 0.0000 0.0000 24570.4418 -36784.2402 312.2444 -61354.6820 -36595.9060 310.3439 -227.4729 -224.2111 351455.9871 5.8591 4.8877 PRESSURE: 38898000 -3.36156 -156.381 286.392 -156.381 -514.59 -231.32 286.392 -231.32 570.236 GPRESSURE: 38898000 -18.1165 -145.481 295.619 -178.751 -475.866 -168.098 334.287 -183.496 633.61 PRESSAVG: 38898000 1.82552 -3.05388 22.2737 -3.05388 32.3527 -31.3786 22.2737 -31.3786 1.48949 GPRESSAVG: 38898000 1.19607 -0.114407 21.3208 -2.23899 32.6821 -32.6192 23.1239 -29.3182 0.767971 TIMING: 38898000 CPU: 1854.19, 0.00932697/step Wall: 1854.19, 0.00932697/step, 28.7633 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38898000 1974.5838 10475.6764 6984.8589 83.9354 -81339.5445 720.7884 0.0000 0.0000 24619.9301 -36479.7715 312.8733 -61099.7017 -36304.1514 312.7313 17.4284 46.5423 351000.3411 11.8892 11.5487 PRESSURE: 38898500 268.601 -344.791 17.5852 -344.791 68.0863 44.0887 17.5852 44.0887 449.905 GPRESSURE: 38898500 210.129 -417.193 -57.302 -285.888 170.622 160.695 16.7472 208.868 461.479 PRESSAVG: 38898500 -44.2416 52.9994 40.0854 52.9994 -12.7178 -21.3959 40.0854 -21.3959 -16.3576 GPRESSAVG: 38898500 -44.4171 52.2573 40.3376 53.8512 -14.152 -20.505 41.4517 -19.5256 -14.9844 TIMING: 38898500 CPU: 1858.86, 0.00933439/step Wall: 1858.86, 0.00933439/step, 28.7849 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38898500 1867.7937 10498.7173 6930.0820 96.5161 -81473.2836 729.1236 0.0000 0.0000 24535.2164 -36815.8346 311.7967 -61351.0510 -36642.0679 312.1457 262.1974 280.7432 349878.6265 -24.4390 -24.5179 LDB: ============= START OF LOAD BALANCING ============== 1861.32 LDB: ============== END OF LOAD BALANCING =============== 1861.32 LDB: =============== DONE WITH MIGRATION ================ 1861.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1861.7 LDB: Largest compute 1382 load 0.041746 is 12.6% of average load 0.330490 LDB: Average compute 0.011261 is 3.4% of average load 0.330490 LDB: TIME 1861.7 LOAD: AVG 0.33049 MAX 0.35311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1861.7 LOAD: AVG 0.33049 MAX 0.35311 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1861.71 LOAD: AVG 0.33049 MAX 0.348452 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1861.71 LDB: =============== DONE WITH MIGRATION ================ 1861.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 38899000 -164.281 176.569 -147.332 176.569 -178.253 4.30359 -147.332 4.30359 -191.297 GPRESSURE: 38899000 -221.461 177.831 -122.091 92.7961 -155.095 44.1721 -99.3369 -93.0638 -110.496 PRESSAVG: 38899000 49.6997 6.34034 -31.5825 6.34034 -25.7029 37.9582 -31.5825 37.9582 -22.8738 GPRESSAVG: 38899000 51.5982 6.67861 -33.3369 7.5301 -24.6087 37.235 -31.5636 37.4146 -23.5552 TIMING: 38899000 CPU: 1863.58, 0.00945269/step Wall: 1863.58, 0.00945269/step, 29.1484 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38899000 1948.4392 10365.6757 6863.7332 96.2600 -81219.2203 534.8375 0.0000 0.0000 24534.7753 -36875.4994 311.7911 -61410.2747 -36691.8499 311.2290 -177.9439 -162.3507 350639.6053 0.3743 1.1448 PRESSURE: 38899500 -592.807 12.1224 146.172 12.1224 -302.169 -58.9968 146.172 -58.9968 302.345 GPRESSURE: 38899500 -548.8 19.8713 -9.33119 100.737 -387.879 -137.114 337.937 -130.594 345.039 PRESSAVG: 38899500 -72.7869 -3.20324 -33.4507 -3.20324 61.3221 -7.06426 -33.4507 -7.06426 8.96937 GPRESSAVG: 38899500 -72.3194 -3.66789 -32.3507 -3.1172 59.9964 -7.88211 -34.3147 -4.78917 8.56965 TIMING: 38899500 CPU: 1868.29, 0.00942266/step Wall: 1868.29, 0.00942266/step, 29.0545 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38899500 1913.8404 10350.1499 6880.2042 89.0837 -81264.6353 568.1809 0.0000 0.0000 24590.9304 -36872.2459 312.5047 -61463.1763 -36700.2965 311.3898 -197.5432 -197.2133 351112.3575 -0.8318 -1.2511 WRITING COORDINATES TO DCD FILE AT STEP 38900000 WRITING COORDINATES TO RESTART FILE AT STEP 38900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38900000 -483.283 -245.003 -142.825 -245.003 73.0735 193.24 -142.825 193.24 56.1657 GPRESSURE: 38900000 -405.114 29.0601 -336.792 60.0664 109.29 182.444 -99.0814 175.46 10.2366 PRESSAVG: 38900000 4.54599 0.790204 -4.21221 0.790204 21.9578 -19.6423 -4.21221 -19.6423 -16.6505 GPRESSAVG: 38900000 4.05115 0.804239 -5.42609 0.836217 21.9356 -18.8844 -4.55701 -19.3567 -18.6127 TIMING: 38900000 CPU: 1872.99, 0.00939725/step Wall: 1872.99, 0.00939725/step, 28.9748 hours remaining, 3769.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38900000 1930.8512 10569.2160 6816.2950 92.5075 -81705.4077 649.0343 0.0000 0.0000 24640.2176 -37007.2859 313.1311 -61647.5035 -36834.0086 310.8376 -118.0145 -95.1957 349233.7319 3.2844 2.4580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38900000 LDB: ============= START OF LOAD BALANCING ============== 1876.39 LDB: ============== END OF LOAD BALANCING =============== 1876.39 LDB: =============== DONE WITH MIGRATION ================ 1876.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1876.77 LDB: Largest compute 832 load 0.042787 is 13.0% of average load 0.329743 LDB: Average compute 0.011272 is 3.4% of average load 0.329743 LDB: TIME 1876.77 LOAD: AVG 0.329743 MAX 0.362283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1876.77 LOAD: AVG 0.329743 MAX 0.362283 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1876.78 LOAD: AVG 0.329743 MAX 0.347381 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1876.78 LDB: =============== DONE WITH MIGRATION ================ 1876.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 38900500 -489.008 39.2286 598.879 39.2286 -191.814 -255.441 598.879 -255.441 181.899 GPRESSURE: 38900500 -528.819 -40.644 529.85 -159.719 -57.8773 -126.716 545.887 -294.81 74.555 PRESSAVG: 38900500 44.2749 23.3861 -0.343666 23.3861 -47.3136 -37.1596 -0.343666 -37.1596 -23.8861 GPRESSAVG: 38900500 44.2155 19.6986 -0.578011 22.9113 -48.883 -36.0455 -0.396155 -40.0212 -24.4303 TIMING: 38900500 CPU: 1877.72, 0.00945139/step Wall: 1877.72, 0.00945139/step, 29.1405 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38900500 1962.3047 10351.0321 6937.5353 75.5499 -81229.9130 495.0723 0.0000 0.0000 24501.3929 -36907.0258 311.3669 -61408.4187 -36736.9323 311.0008 -166.3077 -170.7138 349467.1990 -8.9750 -9.6993 PRESSURE: 38901000 -196.293 349.702 -325.68 349.702 -77.5008 -346.216 -325.68 -346.216 833.176 GPRESSURE: 38901000 -262.325 261.823 -218.462 199.15 -39.174 -441.837 -195.048 -115.886 906.735 PRESSAVG: 38901000 -10.4169 -20.5059 -0.755784 -20.5059 -60.2793 -25.8319 -0.755784 -25.8319 5.57521 GPRESSAVG: 38901000 -11.5863 -20.74 -1.28116 -21.6354 -60.6115 -26.2626 -1.35152 -23.6749 6.91921 TIMING: 38901000 CPU: 1882.45, 0.00946398/step Wall: 1882.45, 0.00946398/step, 29.178 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38901000 1906.6903 10479.0315 6883.3944 99.5982 -81507.9578 656.3762 0.0000 0.0000 24376.0385 -37106.8287 309.7739 -61482.8672 -36923.4766 311.1701 186.4605 201.7455 350626.0533 -21.7070 -21.7595 PRESSURE: 38901500 -358.152 -287.382 -339.321 -287.382 71.2282 146.848 -339.321 146.848 45.1215 GPRESSURE: 38901500 -141.32 -147.37 -214.569 -192.38 41.8328 180.763 -92.1749 198.621 -45.5022 PRESSAVG: 38901500 35.662 -27.4375 38.5297 -27.4375 -87.2915 -8.37217 38.5297 -8.37217 -4.91996 GPRESSAVG: 38901500 37.019 -27.6342 37.0438 -26.3953 -88.0125 -9.87153 39.1113 -7.18589 -6.70188 TIMING: 38901500 CPU: 1887.18, 0.00946441/step Wall: 1887.18, 0.00946441/step, 29.178 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38901500 1963.8365 10493.6721 6911.2474 101.6298 -81482.2079 480.6462 0.0000 0.0000 24364.7561 -37166.4198 309.6305 -61531.1760 -36984.0668 309.7143 -80.6006 -48.3299 350000.6783 -18.8498 -19.2318 LDB: ============= START OF LOAD BALANCING ============== 1891.54 LDB: ============== END OF LOAD BALANCING =============== 1891.54 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1891.54 LDB: ============= START OF LOAD BALANCING ============== 1891.92 LDB: Largest compute 3083 load 0.042153 is 12.8% of average load 0.329577 LDB: Average compute 0.011240 is 3.4% of average load 0.329577 LDB: TIME 1891.93 LOAD: AVG 0.329577 MAX 0.362869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1891.93 LOAD: AVG 0.329577 MAX 0.362869 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1891.93 LOAD: AVG 0.329577 MAX 0.347472 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1891.94 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1891.94 PRESSURE: 38902000 20.6964 -393.817 -6.10015 -393.817 301.739 -108.208 -6.10015 -108.208 781.888 GPRESSURE: 38902000 104.76 -287.096 37.116 -398.568 321.24 45.5152 5.77146 -187.974 713.961 PRESSAVG: 38902000 -40.6368 -18.6845 -35.0329 -18.6845 32.3415 24.1601 -35.0329 24.1601 28.4427 GPRESSAVG: 38902000 -38.4801 -18.8664 -36.8757 -17.3627 31.8574 25.7239 -34.9742 23.3775 29.7737 TIMING: 38902000 CPU: 1891.91, 0.00945541/step Wall: 1891.91, 0.00945541/step, 29.1489 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38902000 1861.2286 10437.8396 6926.7671 86.3726 -81613.4070 647.1121 0.0000 0.0000 24303.2583 -37350.8287 308.8490 -61654.0871 -37184.9289 309.6800 368.1079 379.9868 348630.2816 6.7158 7.7170 PRESSURE: 38902500 -332.367 -375.225 419.603 -375.225 7.62847 -45.2211 419.603 -45.2211 75.8711 GPRESSURE: 38902500 -239.823 -316.891 412.219 -183.919 -56.2595 -197.565 423.037 19.5612 157.506 PRESSAVG: 38902500 -42.4816 -52.6864 8.31305 -52.6864 59.7124 30.9929 8.31305 30.9929 5.08154 GPRESSAVG: 38902500 -43.6114 -51.9081 7.65398 -54.0774 61.1276 31.2145 7.55419 31.6013 4.3497 TIMING: 38902500 CPU: 1896.56, 0.00930008/step Wall: 1896.56, 0.00930008/step, 28.6688 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38902500 1876.9513 10500.0901 6918.6063 88.1436 -81782.5138 745.1525 0.0000 0.0000 24415.9104 -37237.6596 310.2806 -61653.5700 -37055.3185 309.7494 -82.9557 -46.1922 348999.8928 7.4375 7.2886 PRESSURE: 38903000 -138.923 242.657 -338.055 242.657 -106.327 -109.949 -338.055 -109.949 411.85 GPRESSURE: 38903000 -115.754 246.875 -376.458 397.722 -93.5344 -125.73 -56.8257 -25.7167 479.335 PRESSAVG: 38903000 -63.6991 -34.6672 -1.66934 -34.6672 2.51302 -33.7178 -1.66934 -33.7178 -18.0994 GPRESSAVG: 38903000 -64.2303 -33.1061 -0.149469 -34.8864 3.14496 -32.9031 -2.52365 -35.3658 -17.7756 TIMING: 38903000 CPU: 1901.21, 0.00930439/step Wall: 1901.21, 0.00930439/step, 28.6808 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38903000 1889.9804 10392.1240 6931.9377 105.2115 -81480.9206 596.2740 0.0000 0.0000 24369.3680 -37196.0250 309.6891 -61565.3930 -37020.2399 309.1659 55.5334 90.0157 349779.6020 -26.4285 -26.2870 LDB: ============= START OF LOAD BALANCING ============== 1906.49 LDB: ============== END OF LOAD BALANCING =============== 1906.49 LDB: =============== DONE WITH MIGRATION ================ 1906.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1906.87 LDB: Largest compute 454 load 0.040723 is 12.3% of average load 0.331463 LDB: Average compute 0.011314 is 3.4% of average load 0.331463 LDB: TIME 1906.87 LOAD: AVG 0.331463 MAX 0.364141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1906.87 LOAD: AVG 0.331463 MAX 0.364141 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1906.88 LOAD: AVG 0.331463 MAX 0.349329 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1906.88 LDB: =============== DONE WITH MIGRATION ================ 1906.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 38903500 94.1439 -176.138 -304.976 -176.138 -57.6066 107.623 -304.976 107.623 -136.37 GPRESSURE: 38903500 155.801 -127.448 -399.647 -258.77 44.5703 35.9317 -153.886 22.1316 -255.615 PRESSAVG: 38903500 -8.35486 61.3284 4.56229 61.3284 50.5162 24.0876 4.56229 24.0876 17.9405 GPRESSAVG: 38903500 -8.62016 62.5518 5.67458 59.6556 50.1639 24.5228 4.01236 24.3459 18.5727 TIMING: 38903500 CPU: 1905.91, 0.0093999/step Wall: 1905.91, 0.0093999/step, 28.9739 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38903500 1908.7574 10485.8060 6923.0150 86.3977 -81479.5798 633.7554 0.0000 0.0000 24351.6732 -37090.1751 309.4642 -61441.8483 -36905.6003 310.1756 -33.2777 -18.4145 348147.6073 20.0339 20.0388 PRESSURE: 38904000 -153.776 -57.9626 221.672 -57.9626 401.099 45.5575 221.672 45.5575 198.932 GPRESSURE: 38904000 -101.568 5.14688 110.107 -122.152 227.777 28.8883 249.937 -40.3612 356.304 PRESSAVG: 38904000 -44.2393 1.66779 -29.3113 1.66779 26.3883 12.0209 -29.3113 12.0209 3.75806 GPRESSAVG: 38904000 -46.7342 2.28964 -29.6471 -0.57899 28.4099 12.3185 -28.8534 10.3826 3.84314 TIMING: 38904000 CPU: 1910.61, 0.00940168/step Wall: 1910.61, 0.00940168/step, 28.9781 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38904000 1936.5029 10422.7099 6902.4541 93.1619 -81634.5103 537.4519 0.0000 0.0000 24223.6703 -37518.5593 307.8376 -61742.2296 -37340.6679 309.6332 148.7519 160.8376 349903.4376 -4.6976 -4.8270 PRESSURE: 38904500 -514.874 -177.981 80.2006 -177.981 -290.972 -521.398 80.2006 -521.398 183.328 GPRESSURE: 38904500 -359.998 -221.235 -102.092 -168.388 -378.059 -522.236 -42.0211 -587.914 152.597 PRESSAVG: 38904500 25.9229 -24.5584 60.227 -24.5584 -14.5404 -1.32038 60.227 -1.32038 -15.4123 GPRESSAVG: 38904500 26.9758 -24.899 59.4338 -23.6696 -15.5438 -0.984444 61.1243 -1.16599 -17.0994 TIMING: 38904500 CPU: 1915.34, 0.00944889/step Wall: 1915.34, 0.00944889/step, 29.1223 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38904500 1885.6273 10514.7430 6865.7777 85.6270 -81690.1951 622.8257 0.0000 0.0000 24175.9853 -37539.6091 307.2316 -61715.5944 -37362.0823 308.7094 -207.5063 -195.1533 349832.9485 -1.3433 -1.8891 LDB: ============= START OF LOAD BALANCING ============== 1921.61 LDB: ============== END OF LOAD BALANCING =============== 1921.61 LDB: =============== DONE WITH MIGRATION ================ 1921.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1921.99 LDB: Largest compute 832 load 0.042495 is 12.8% of average load 0.330975 LDB: Average compute 0.011283 is 3.4% of average load 0.330975 LDB: TIME 1922 LOAD: AVG 0.330975 MAX 0.360735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1922 LOAD: AVG 0.330975 MAX 0.360735 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1922.01 LOAD: AVG 0.330975 MAX 0.348615 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1922.01 LDB: =============== DONE WITH MIGRATION ================ 1922.01 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38905000 WRITING COORDINATES TO RESTART FILE AT STEP 38905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38905000 -116.143 115.287 203.633 115.287 -186.827 -265.059 203.633 -265.059 -581.162 GPRESSURE: 38905000 -107.814 158.979 291.076 42.5414 -241.359 -110.93 31.9297 -248.656 -461.235 PRESSAVG: 38905000 7.88071 -42.0809 -24.5443 -42.0809 -12.3854 -11.2479 -24.5443 -11.2479 -24.8608 GPRESSAVG: 38905000 6.76691 -42.2948 -23.2002 -43.3891 -12.4616 -10.1984 -24.7765 -8.90123 -24.6494 TIMING: 38905000 CPU: 1920.25, 0.00982127/step Wall: 1920.25, 0.00982126/step, 30.2686 hours remaining, 3769.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38905000 1855.1593 10481.1801 6930.6143 91.3853 -81620.5650 420.0161 0.0000 0.0000 24405.3888 -37436.8212 310.1469 -61842.2100 -37260.7967 307.8650 -294.7110 -270.1359 348655.6295 -9.7885 -10.1147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38905000 PRESSURE: 38905500 -226.99 -140.442 -29.3448 -140.442 278.43 93.501 -29.3448 93.501 174.35 GPRESSURE: 38905500 -163.157 -117.286 10.7188 26.61 156.495 -83.8797 86.3862 163.893 242.109 PRESSAVG: 38905500 -13.2898 2.42389 22.3697 2.42389 8.60431 -23.9168 22.3697 -23.9168 -28.2238 GPRESSAVG: 38905500 -11.946 2.92467 21.2553 2.41284 8.52503 -23.3063 23.6352 -22.273 -28.9081 TIMING: 38905500 CPU: 1924.91, 0.00932787/step Wall: 1924.91, 0.00932787/step, 28.7467 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38905500 1851.1080 10461.6332 6878.7134 99.0351 -81738.8523 488.6133 0.0000 0.0000 24329.4672 -37630.2821 309.1820 -61959.7493 -37454.7522 308.0294 75.2637 78.4827 348779.6711 -10.9698 -10.7763 PRESSURE: 38906000 284.729 -58.0353 250.551 -58.0353 422.445 -300.302 250.551 -300.302 566.287 GPRESSURE: 38906000 347.628 -48.5922 318.182 -118.633 505.312 -264.176 179.021 -258.818 515.739 PRESSAVG: 38906000 -33.9989 6.31933 25.9327 6.31933 49.0883 35.7403 25.9327 35.7403 -3.54486 GPRESSAVG: 38906000 -34.0365 5.41851 27.4841 5.99759 48.4317 37.6048 26.4238 37.2621 -3.30095 TIMING: 38906000 CPU: 1929.59, 0.00936048/step Wall: 1929.59, 0.00936048/step, 28.8459 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38906000 1914.9096 10518.5573 6893.1029 93.4259 -81954.2081 804.8370 0.0000 0.0000 24504.0647 -37225.3108 311.4008 -61729.3755 -37037.5145 308.8692 424.4872 456.2262 348309.1639 3.8482 3.6981 PRESSURE: 38906500 -513.262 -277.553 36.1447 -277.553 -284.11 -287.473 36.1447 -287.473 -23.2522 GPRESSURE: 38906500 -594.478 -155.349 -64.8126 -190.827 -208.083 -181.425 35.8133 -183.664 31.422 PRESSAVG: 38906500 -64.4646 -36.7672 37.3108 -36.7672 68.3733 -11.4548 37.3108 -11.4548 -1.27561 GPRESSAVG: 38906500 -63.7636 -38.0337 34.9563 -37.502 67.9623 -11.1896 38.3234 -13.3642 -1.91916 TIMING: 38906500 CPU: 1934.27, 0.00935527/step Wall: 1934.27, 0.00935527/step, 28.8285 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38906500 1905.6578 10382.3966 6890.4511 70.5515 -81529.8927 509.6229 0.0000 0.0000 24653.0305 -37118.1823 313.2939 -61771.2129 -36931.4584 310.5503 -273.5416 -257.0466 349756.5194 0.8777 0.7598 LDB: ============= START OF LOAD BALANCING ============== 1936.73 LDB: ============== END OF LOAD BALANCING =============== 1936.73 LDB: =============== DONE WITH MIGRATION ================ 1936.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1937.11 LDB: Largest compute 798 load 0.040602 is 12.3% of average load 0.329331 LDB: Average compute 0.011242 is 3.4% of average load 0.329331 LDB: TIME 1937.11 LOAD: AVG 0.329331 MAX 0.356543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1937.11 LOAD: AVG 0.329331 MAX 0.356543 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1937.11 LOAD: AVG 0.329331 MAX 0.347206 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1937.12 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1937.12 PRESSURE: 38907000 180.177 51.195 -182.71 51.195 76.314 18.654 -182.71 18.654 -327.496 GPRESSURE: 38907000 217.757 64.6092 -140.056 283.523 10.5905 164.119 -204.7 -155.048 -247.287 PRESSAVG: 38907000 -31.3641 12.7607 60.6659 12.7607 42.4625 -22.3653 60.6659 -22.3653 -45.8093 GPRESSAVG: 38907000 -30.3963 12.0296 58.8764 11.1925 43.3586 -23.0395 61.3134 -20.263 -45.7033 TIMING: 38907000 CPU: 1938.96, 0.00937613/step Wall: 1938.96, 0.00937613/step, 28.8915 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38907000 1902.9772 10573.5044 6869.2447 91.2513 -81585.7953 599.5920 0.0000 0.0000 24576.2189 -36973.0068 312.3178 -61549.2257 -36795.3394 311.1812 -23.6684 -6.3131 349423.5249 -11.5703 -10.9137 PRESSURE: 38907500 15.2767 237.617 -24.2108 237.617 -181.897 -130.887 -24.2108 -130.887 -150.499 GPRESSURE: 38907500 11.9677 251.581 -101.168 58.0677 -213.215 -195.695 -5.88478 -45.9003 -53.7556 PRESSAVG: 38907500 -4.06631 52.2984 -15.3832 52.2984 -23.7619 25.8022 -15.3832 25.8022 -0.302138 GPRESSAVG: 38907500 -3.27166 53.9665 -15.5358 50.4783 -24.0507 25.2538 -17.0439 27.4079 -0.682227 TIMING: 38907500 CPU: 1943.65, 0.00937734/step Wall: 1943.65, 0.00937734/step, 28.8939 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38907500 1936.0357 10639.0241 6913.9384 93.3644 -81694.0533 727.0046 0.0000 0.0000 24591.5634 -36793.1228 312.5128 -61384.6862 -36610.5643 312.2896 -105.7066 -85.0010 348764.4313 -9.3768 -9.3349 PRESSURE: 38908000 -414.017 240.42 330.101 240.42 -0.518891 178.614 330.101 178.614 -77.8534 GPRESSURE: 38908000 -431.638 164.429 289.909 331.572 -74.8745 171.889 35.1217 157.359 68.2178 PRESSAVG: 38908000 -9.50625 58.5962 3.6341 58.5962 4.86114 -47.3196 3.6341 -47.3196 -9.68762 GPRESSAVG: 38908000 -8.46829 57.6591 3.43175 59.8393 4.07584 -45.4928 4.34285 -49.1724 -9.07154 TIMING: 38908000 CPU: 1948.35, 0.00940913/step Wall: 1948.35, 0.00940913/step, 28.9906 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38908000 1901.4734 10532.2655 6934.5389 99.6373 -81291.3247 481.4970 0.0000 0.0000 24334.2607 -37007.6519 309.2430 -61341.9126 -36834.4944 312.1778 -164.1298 -146.0982 349048.3203 -4.7776 -4.4880 LDB: ============= START OF LOAD BALANCING ============== 1951.75 LDB: ============== END OF LOAD BALANCING =============== 1951.75 LDB: =============== DONE WITH MIGRATION ================ 1951.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1952.13 LDB: Largest compute 1382 load 0.041508 is 12.6% of average load 0.330218 LDB: Average compute 0.011288 is 3.4% of average load 0.330218 LDB: TIME 1952.14 LOAD: AVG 0.330218 MAX 0.358768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1952.14 LOAD: AVG 0.330218 MAX 0.358768 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1952.14 LOAD: AVG 0.330218 MAX 0.347979 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1952.15 LDB: =============== DONE WITH MIGRATION ================ 1952.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 38908500 -445.649 -167.411 -173.86 -167.411 -96.7191 131.788 -173.86 131.788 388.21 GPRESSURE: 38908500 -298.683 -107.347 -274.238 -201.996 -70.2413 116.56 -166.415 163.457 289.618 PRESSAVG: 38908500 -68.7302 100.334 -10.1258 100.334 65.0768 -36.5344 -10.1258 -36.5344 -9.73175 GPRESSAVG: 38908500 -69.1999 100.386 -9.58412 100.611 65.9452 -35.9909 -12.2267 -38.0736 -8.68822 TIMING: 38908500 CPU: 1953.05, 0.00938982/step Wall: 1953.05, 0.00938982/step, 28.9298 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38908500 1924.5279 10411.6276 6934.9571 91.8185 -81398.9356 356.7567 0.0000 0.0000 24348.9715 -37330.2763 309.4299 -61679.2478 -37148.2987 310.3372 -51.3858 -26.4356 348025.1798 -4.4617 -3.9809 PRESSURE: 38909000 -400.619 -108.942 -34.8552 -108.942 -178.711 -184.937 -34.8552 -184.937 -510.266 GPRESSURE: 38909000 -268.532 -63.5646 -87.0352 -149.215 -345.672 -75.0673 -12.8962 -149.55 -427.168 PRESSAVG: 38909000 -43.3045 -5.2296 -18.0195 -5.2296 45.5721 -31.0205 -18.0195 -31.0205 0.485428 GPRESSAVG: 38909000 -43.6391 -4.61646 -17.3442 -5.85672 45.9584 -33.5929 -15.7938 -29.3664 0.486302 TIMING: 38909000 CPU: 1957.75, 0.00939894/step Wall: 1957.75, 0.00939893/step, 28.9565 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38909000 1889.1143 10458.7291 6927.6155 84.9711 -81303.9370 264.5248 0.0000 0.0000 24374.5632 -37304.4191 309.7551 -61678.9823 -37123.2770 309.7206 -363.1985 -347.1238 349968.3720 0.9177 0.9352 PRESSURE: 38909500 5.1821 -39.1709 240.243 -39.1709 -469.888 -128.483 240.243 -128.483 133.149 GPRESSURE: 38909500 6.45419 115.761 247.466 -0.140855 -376.867 -229.954 338.016 -25.7308 124.294 PRESSAVG: 38909500 -72.7382 33.2147 4.94463 33.2147 42.694 15.1911 4.94463 15.1911 6.28063 GPRESSAVG: 38909500 -70.9996 32.0092 4.93804 32.075 42.5628 16.4755 5.22849 15.1605 5.68673 TIMING: 38909500 CPU: 1962.42, 0.00935534/step Wall: 1962.42, 0.00935534/step, 28.8209 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38909500 1964.4150 10495.6788 6955.4987 92.4435 -81581.6985 422.9068 0.0000 0.0000 24371.1723 -37279.5834 309.7120 -61650.7558 -37108.5235 309.4986 -110.5190 -82.0396 350096.3028 -7.9212 -7.5833 LDB: ============= START OF LOAD BALANCING ============== 1966.75 LDB: ============== END OF LOAD BALANCING =============== 1966.75 LDB: =============== DONE WITH MIGRATION ================ 1966.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1967.13 LDB: Largest compute 1074 load 0.040390 is 12.3% of average load 0.329699 LDB: Average compute 0.011258 is 3.4% of average load 0.329699 LDB: TIME 1967.13 LOAD: AVG 0.329699 MAX 0.358434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1967.13 LOAD: AVG 0.329699 MAX 0.358434 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1967.14 LOAD: AVG 0.329699 MAX 0.34744 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1967.14 LDB: =============== DONE WITH MIGRATION ================ 1967.14 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38910000 WRITING COORDINATES TO RESTART FILE AT STEP 38910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38910000 -98.6346 60.1186 -46.434 60.1186 183.144 -35.0322 -46.434 -35.0322 -248.038 GPRESSURE: 38910000 30.1194 -44.6239 3.25126 195.291 206.678 149.539 -166.452 -207.516 -341.524 PRESSAVG: 38910000 0.673032 33.4508 -15.7966 33.4508 8.67932 4.60928 -15.7966 4.60928 -0.856073 GPRESSAVG: 38910000 0.479129 35.0339 -18.4719 33.1358 9.17094 4.6365 -16.7342 4.56148 0.395174 TIMING: 38910000 CPU: 1967.12, 0.00939379/step Wall: 1967.12, 0.00939379/step, 28.9381 hours remaining, 3769.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38910000 1940.0586 10560.0214 6966.1019 92.7221 -81523.7746 432.8458 0.0000 0.0000 24353.6551 -37178.3697 309.4894 -61532.0248 -37003.5024 310.1269 -54.5093 -34.9086 348642.6172 2.8321 3.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38910000 PRESSURE: 38910500 -276.255 95.6452 -87.2581 95.6452 -309.725 1.98951 -87.2581 1.98951 -77.7244 GPRESSURE: 38910500 -137.657 186.788 -15.213 54.3049 -329.964 37.7715 -186.266 -53.2688 -106.904 PRESSAVG: 38910500 6.00636 -16.1011 28.7244 -16.1011 40.7408 1.96363 28.7244 1.96363 16.403 GPRESSAVG: 38910500 5.07908 -19.0932 28.9479 -18.7489 42.0329 2.6637 26.449 0.367784 15.8636 TIMING: 38910500 CPU: 1971.82, 0.00939982/step Wall: 1971.82, 0.00939982/step, 28.9554 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38910500 1862.5800 10422.2562 6911.1322 95.2286 -81896.5521 650.1482 0.0000 0.0000 24497.0931 -37458.1137 311.3122 -61955.2069 -37280.6062 309.9099 -221.2350 -191.5084 349034.4017 21.0501 20.9919 PRESSURE: 38911000 -339.668 -107.49 -48.8855 -107.49 362.17 97.0795 -48.8855 97.0795 596.013 GPRESSURE: 38911000 -352.372 -139.454 36.7253 62.7818 460.985 0.155208 -69.0098 100.25 521.817 PRESSAVG: 38911000 -21.0487 26.5422 2.01497 26.5422 41.587 72.6413 2.01497 72.6413 -16.8627 GPRESSAVG: 38911000 -20.8787 25.3964 0.650206 27.3505 40.7518 72.9483 1.72354 73.8326 -15.7276 TIMING: 38911000 CPU: 1976.49, 0.00933748/step Wall: 1976.49, 0.00933747/step, 28.762 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38911000 1855.1314 10362.2220 6917.5617 95.7990 -81377.0689 521.3217 0.0000 0.0000 24428.6535 -37196.3796 310.4425 -61625.0331 -37011.2777 309.6116 206.1717 210.1435 349967.1664 1.2252 1.3818 LDB: ============= START OF LOAD BALANCING ============== 1981.75 LDB: ============== END OF LOAD BALANCING =============== 1981.75 LDB: =============== DONE WITH MIGRATION ================ 1981.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1982.13 LDB: Largest compute 1140 load 0.039773 is 12.0% of average load 0.330337 LDB: Average compute 0.011254 is 3.4% of average load 0.330337 LDB: TIME 1982.13 LOAD: AVG 0.330337 MAX 0.355393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1982.13 LOAD: AVG 0.330337 MAX 0.355393 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1982.13 LOAD: AVG 0.330337 MAX 0.348003 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1982.14 LDB: =============== DONE WITH MIGRATION ================ 1982.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 38911500 -414.551 72.6313 -271.565 72.6313 -142.553 -85.9536 -271.565 -85.9536 -160.169 GPRESSURE: 38911500 -228.806 83.7192 -257.287 20.5332 -224.618 -132.396 -350.528 124.584 -212.443 PRESSAVG: 38911500 -4.08864 -1.06939 -11.1641 -1.06939 18.1444 34.9382 -11.1641 34.9382 3.66032 GPRESSAVG: 38911500 -4.51412 0.289836 -10.8754 -0.891065 19.0409 31.8121 -12.2129 34.5658 3.34752 TIMING: 38911500 CPU: 1981.17, 0.00935998/step Wall: 1981.17, 0.00935998/step, 28.83 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38911500 1904.4361 10435.2701 6908.3026 83.4178 -81325.8293 329.6616 0.0000 0.0000 24411.8474 -37252.8937 310.2289 -61664.7412 -37082.1842 310.1317 -239.0905 -221.9559 348359.3190 5.9054 5.9581 PRESSURE: 38912000 21.2228 -174.287 -18.4469 -174.287 178.591 156.895 -18.4469 156.895 174.476 GPRESSURE: 38912000 31.1843 -132.936 -77.266 -203.28 175.549 158.398 -77.489 -15.2138 208.886 PRESSAVG: 38912000 -28.61 13.5428 29.3493 13.5428 15.3607 -5.11019 29.3493 -5.11019 22.2917 GPRESSAVG: 38912000 -29.7908 12.9738 29.35 12.4643 15.3606 -4.87236 29.8737 -6.48878 20.4531 TIMING: 38912000 CPU: 1985.83, 0.00931969/step Wall: 1985.83, 0.00931969/step, 28.7046 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38912000 1862.2799 10417.9555 6910.2993 92.3984 -81374.6341 568.3471 0.0000 0.0000 24415.8853 -37107.4686 310.2802 -61523.3539 -36923.6280 309.3600 124.7634 138.5397 350973.2965 3.0142 2.0076 PRESSURE: 38912500 314.106 255.002 2.47097 255.002 136.267 210.897 2.47097 210.897 485.168 GPRESSURE: 38912500 374.712 157.746 92.7795 11.1466 179.535 292.134 -110.378 4.27736 420.225 PRESSAVG: 38912500 -15.0534 -30.8962 5.28705 -30.8962 22.648 33.3624 5.28705 33.3624 26.5044 GPRESSAVG: 38912500 -14.5439 -31.1259 6.39713 -31.3507 22.8161 34.1365 6.17993 33.9869 25.1387 TIMING: 38912500 CPU: 1990.51, 0.00936234/step Wall: 1990.51, 0.00936234/step, 28.8347 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38912500 1885.9462 10470.0487 6961.5711 98.9418 -81250.1239 574.0177 0.0000 0.0000 24605.8341 -36653.7643 312.6941 -61259.5984 -36480.3943 310.5912 311.8467 324.8238 349891.4754 11.3663 11.1370 LDB: ============= START OF LOAD BALANCING ============== 1996.72 LDB: ============== END OF LOAD BALANCING =============== 1996.72 LDB: =============== DONE WITH MIGRATION ================ 1996.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1997.1 LDB: Largest compute 3020 load 0.041054 is 12.5% of average load 0.329327 LDB: Average compute 0.011247 is 3.4% of average load 0.329327 LDB: TIME 1997.1 LOAD: AVG 0.329327 MAX 0.354648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 1997.1 LOAD: AVG 0.329327 MAX 0.354648 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 1997.11 LOAD: AVG 0.329327 MAX 0.346708 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 1997.11 LDB: =============== DONE WITH MIGRATION ================ 1997.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 38913000 285.554 40.535 -10.2135 40.535 -313.472 399.239 -10.2135 399.239 -156.054 GPRESSURE: 38913000 358.32 80.6791 82.2158 113.679 -297.226 429.711 -18.4437 289.633 -193.576 PRESSAVG: 38913000 -30.8581 -4.7272 -19.4993 -4.7272 63.3707 41.2209 -19.4993 41.2209 -0.313731 GPRESSAVG: 38913000 -29.298 -4.2854 -19.7538 -5.05698 62.5546 39.2585 -18.3591 41.9008 -1.09191 TIMING: 38913000 CPU: 1995.22, 0.00941074/step Wall: 1995.22, 0.00941074/step, 28.9825 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38913000 1933.5098 10392.5290 6939.6319 81.7924 -81294.4091 542.3800 0.0000 0.0000 24481.1732 -36923.3928 311.1099 -61404.5660 -36739.6825 311.6889 -61.3242 -44.1605 349566.3688 10.7329 10.7215 PRESSURE: 38913500 -33.5711 27.7521 -75.8158 27.7521 -608.888 247.37 -75.8158 247.37 -83.1556 GPRESSURE: 38913500 -35.9566 -18.8392 -21.8412 -22.4162 -465.627 115.498 -50.6979 218.725 -162.605 PRESSAVG: 38913500 -5.06753 17.7783 19.7807 17.7783 42.1623 46.1514 19.7807 46.1514 -2.0957 GPRESSAVG: 38913500 -5.33756 17.5435 19.6107 16.4158 41.786 46.9817 17.295 45.5119 -1.26336 TIMING: 38913500 CPU: 1999.89, 0.00935334/step Wall: 1999.89, 0.00935334/step, 28.8044 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38913500 1925.9577 10469.6711 6961.7173 84.8934 -81333.8474 575.6998 0.0000 0.0000 24566.1612 -36749.7470 312.1900 -61315.9082 -36583.2327 311.4492 -241.8717 -221.3961 349878.2133 11.6663 11.7284 PRESSURE: 38914000 142.921 18.8439 -17.0624 18.8439 619.634 -161.357 -17.0624 -161.357 -575.062 GPRESSURE: 38914000 89.3478 59.8059 -56.26 -4.5679 649.525 -270.364 168.166 -153.338 -566.236 PRESSAVG: 38914000 -73.5438 2.07412 -44.3301 2.07412 35.2255 41.5296 -44.3301 41.5296 -0.146549 GPRESSAVG: 38914000 -73.6245 2.50729 -44.0152 2.80511 34.1451 44.0779 -43.948 42.9641 0.462355 TIMING: 38914000 CPU: 2004.57, 0.00935335/step Wall: 2004.57, 0.00935335/step, 28.8031 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38914000 1912.9123 10382.9813 6885.7366 84.6712 -81350.9623 568.5118 0.0000 0.0000 24487.7449 -37028.4041 311.1934 -61516.1490 -36858.7233 310.5883 62.4976 57.5453 351164.4737 -12.8216 -13.0057 PRESSURE: 38914500 891.332 -462.659 -87.5678 -462.659 864.717 58.4052 -87.5678 58.4052 108.468 GPRESSURE: 38914500 1039.5 -96.6743 -110.998 -371.855 792.436 123.193 -48.3278 -178.992 88.9207 PRESSAVG: 38914500 -1.96158 -8.46688 -53.1647 -8.46688 72.7225 34.2198 -53.1647 34.2198 -17.8983 GPRESSAVG: 38914500 -1.62155 -8.43844 -53.9281 -7.27529 72.8607 35.0829 -51.6727 33.6987 -16.566 TIMING: 38914500 CPU: 2009.27, 0.00940887/step Wall: 2009.27, 0.00940887/step, 28.9728 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38914500 1911.7615 10397.4314 6899.4246 98.9611 -81544.8149 735.2962 0.0000 0.0000 24325.3895 -37176.5506 309.1302 -61501.9401 -36996.4924 309.5636 621.5056 640.2856 349255.4243 17.6209 18.2244 LDB: ============= START OF LOAD BALANCING ============== 2011.74 LDB: ============== END OF LOAD BALANCING =============== 2011.74 LDB: =============== DONE WITH MIGRATION ================ 2011.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2012.12 LDB: Largest compute 1382 load 0.041597 is 12.6% of average load 0.329196 LDB: Average compute 0.011233 is 3.4% of average load 0.329196 LDB: TIME 2012.12 LOAD: AVG 0.329196 MAX 0.364459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 2012.12 LOAD: AVG 0.329196 MAX 0.364459 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 2012.13 LOAD: AVG 0.329196 MAX 0.347022 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 2012.13 LDB: =============== DONE WITH MIGRATION ================ 2012.13 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38915000 WRITING COORDINATES TO RESTART FILE AT STEP 38915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38915000 -348.168 -100.577 213.308 -100.577 114.108 -12.2131 213.308 -12.2131 -72.4375 GPRESSURE: 38915000 -370.769 -2.61754 154.139 -0.543486 314.8 60.2848 543.225 150.67 -145.327 PRESSAVG: 38915000 -56.4392 -49.5653 58.7762 -49.5653 47.4354 -56.0435 58.7762 -56.0435 -13.5934 GPRESSAVG: 38915000 -56.2473 -50.56 59.4559 -49.1447 45.9424 -57.7938 58.3272 -54.2064 -14.4305 TIMING: 38915000 CPU: 2013.99, 0.00943018/step Wall: 2013.99, 0.00943018/step, 29.0371 hours remaining, 3769.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38915000 1917.7620 10398.7774 6919.6164 84.2654 -81547.5311 619.9971 0.0000 0.0000 24393.6158 -37213.4970 309.9972 -61607.1128 -37035.5145 309.5518 -102.1660 -67.0983 349480.0189 -7.5324 -8.2451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38915000 PRESSURE: 38915500 -361.305 -136.389 179.889 -136.389 -320.654 137.252 179.889 137.252 -679.345 GPRESSURE: 38915500 -400.243 -249.121 48.5533 -41.5128 -176.122 130.595 63.1638 62.9943 -677.331 PRESSAVG: 38915500 -47.6968 33.6008 -8.58489 33.6008 51.8791 41.5631 -8.58489 41.5631 -25.2322 GPRESSAVG: 38915500 -46.809 36.8581 -9.75204 32.9708 53.0253 42.3183 -7.33757 39.8587 -26.2746 TIMING: 38915500 CPU: 2018.66, 0.00933246/step Wall: 2018.66, 0.00933246/step, 28.7349 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38915500 1945.7881 10468.4562 6928.4165 85.9683 -81370.0877 733.2407 0.0000 0.0000 24260.7911 -36947.4268 308.3093 -61208.2179 -36777.7713 310.7269 -453.7679 -417.8987 350824.5846 -7.0166 -6.6861 PRESSURE: 38916000 -126.028 109.293 221.048 109.293 -7.78874 6.40976 221.048 6.40976 -489.904 GPRESSURE: 38916000 54.9305 -45.2319 317.132 89.7125 -132.601 51.8195 23.27 -180.258 -414.464 PRESSAVG: 38916000 -32.9045 11.1548 -41.1225 11.1548 9.1438 29.2368 -41.1225 29.2368 -25.6153 GPRESSAVG: 38916000 -31.2286 12.8504 -40.6316 9.53713 10.1545 29.3413 -42.7918 31.1123 -27.6805 TIMING: 38916000 CPU: 2023.32, 0.00932781/step Wall: 2023.32, 0.00932781/step, 28.7193 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38916000 1937.7159 10398.4229 6920.4253 97.0114 -81035.6981 507.3328 0.0000 0.0000 24506.3650 -36668.4248 311.4301 -61174.7898 -36492.2904 311.0566 -207.9070 -164.0447 351227.3983 -16.4587 -16.2515 LDB: ============= START OF LOAD BALANCING ============== 2026.72 LDB: ============== END OF LOAD BALANCING =============== 2026.72 LDB: =============== DONE WITH MIGRATION ================ 2026.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2027.09 LDB: Largest compute 1382 load 0.042797 is 13.0% of average load 0.328309 LDB: Average compute 0.011217 is 3.4% of average load 0.328309 LDB: TIME 2027.1 LOAD: AVG 0.328309 MAX 0.363686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 2027.1 LOAD: AVG 0.328309 MAX 0.363686 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 2027.1 LOAD: AVG 0.328309 MAX 0.345927 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 2027.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2027.11 PRESSURE: 38916500 139.246 38.8813 -181.879 38.8813 -153.06 -343.024 -181.879 -343.024 -650.527 GPRESSURE: 38916500 139.455 221.805 -17.6871 147.167 -132.494 -391.924 -1.92954 -72.9496 -610.111 PRESSAVG: 38916500 -96.2752 -25.6175 15.3816 -25.6175 25.0771 -25.8041 15.3816 -25.8041 -11.2298 GPRESSAVG: 38916500 -95.6085 -25.9637 14.9665 -24.9583 24.6193 -27.5969 15.4195 -25.4481 -11.4405 TIMING: 38916500 CPU: 2027.98, 0.00932772/step Wall: 2027.98, 0.00932772/step, 28.7177 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38916500 1915.9801 10434.6232 6849.9251 95.3155 -81236.0885 611.6895 0.0000 0.0000 24332.4261 -36996.1291 309.2196 -61328.5552 -36808.8590 312.3532 -221.4470 -201.0502 351362.5141 -27.4760 -27.4766 PRESSURE: 38917000 673.667 87.377 75.5102 87.377 236.272 -206.16 75.5102 -206.16 274.489 GPRESSURE: 38917000 775.39 28.6907 156.655 87.4931 219.798 -147.563 205.255 -367.957 207.42 PRESSAVG: 38917000 2.98461 -43.5395 47.2333 -43.5395 46.2395 -43.3155 47.2333 -43.3155 -17.3245 GPRESSAVG: 38917000 2.80695 -43.1745 48.034 -43.8055 47.3776 -42.7679 47.1058 -44.6805 -17.53 TIMING: 38917000 CPU: 2032.62, 0.00928089/step Wall: 2032.62, 0.00928089/step, 28.5722 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38917000 1877.6192 10409.4818 6912.2712 89.9970 -81556.2131 888.3900 0.0000 0.0000 24644.1630 -36734.2909 313.1812 -61378.4539 -36558.4845 310.5829 394.8097 400.8691 350483.7378 10.6332 10.8848 PRESSURE: 38917500 10.4053 168.045 -83.0041 168.045 22.8526 -217.218 -83.0041 -217.218 39.6189 GPRESSURE: 38917500 121.505 208.472 -30.7977 82.7069 -37.2125 -286.559 -192.913 -138.807 53.7173 PRESSAVG: 38917500 17.3559 -33.7415 -10.7735 -33.7415 -12.3831 -4.30039 -10.7735 -4.30039 17.853 GPRESSAVG: 38917500 19.0959 -33.0794 -10.2293 -33.7809 -12.0037 -5.94486 -12.878 -4.09135 17.0747 TIMING: 38917500 CPU: 2037.27, 0.00930276/step Wall: 2037.27, 0.00930275/step, 28.6383 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38917500 1955.3939 10425.6176 6965.1745 84.6556 -81111.5999 361.5435 0.0000 0.0000 24465.8614 -36853.3535 310.9154 -61319.2149 -36678.5060 311.3489 24.2923 46.0032 350186.0906 7.6086 8.0557 LDB: ============= START OF LOAD BALANCING ============== 2041.6 LDB: ============== END OF LOAD BALANCING =============== 2041.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2041.6 LDB: ============= START OF LOAD BALANCING ============== 2041.98 LDB: Largest compute 722 load 0.044289 is 13.5% of average load 0.329140 LDB: Average compute 0.011246 is 3.4% of average load 0.329140 LDB: TIME 2041.98 LOAD: AVG 0.32914 MAX 0.360733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 2041.98 LOAD: AVG 0.32914 MAX 0.360733 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 2041.99 LOAD: AVG 0.32914 MAX 0.346619 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 2041.99 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2041.99 PRESSURE: 38918000 -394.076 148.243 -13.0944 148.243 389.057 174.8 -13.0944 174.8 312.284 GPRESSURE: 38918000 -275.479 -31.7377 70.3746 210.005 300.898 169.33 12.4747 37.8234 396.017 PRESSAVG: 38918000 1.80587 14.1403 2.12662 14.1403 26.403 5.15792 2.12662 5.15792 -20.8916 GPRESSAVG: 38918000 1.86772 14.0856 1.48248 13.8935 27.642 5.06178 2.46343 4.59765 -19.8625 TIMING: 38918000 CPU: 2041.96, 0.00936314/step Wall: 2041.96, 0.00936314/step, 28.8229 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38918000 1934.6633 10404.4433 6913.7989 100.1868 -81212.2136 650.5600 0.0000 0.0000 24466.2688 -36742.2926 310.9205 -61208.5614 -36560.5005 311.9131 102.4215 140.4785 350311.6467 2.4391 3.2157 PRESSURE: 38918500 151.755 -47.9991 -219.249 -47.9991 -385.629 -20.0799 -219.249 -20.0799 -294.113 GPRESSURE: 38918500 216.899 -98.0015 50.4361 47.8107 -394.781 -20.2492 -175.527 -138.711 -243.335 PRESSAVG: 38918500 31.9257 1.41504 48.4369 1.41504 -9.09065 5.06708 48.4369 5.06708 -7.86987 GPRESSAVG: 38918500 32.0108 1.65673 48.2975 2.86689 -10.4922 4.84057 47.2178 1.91659 -6.75643 TIMING: 38918500 CPU: 2046.59, 0.00926655/step Wall: 2046.59, 0.00926655/step, 28.5242 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38918500 1853.4369 10527.6475 6884.8018 89.4966 -81287.2392 716.6234 0.0000 0.0000 24440.8180 -36774.4150 310.5971 -61215.2330 -36592.6981 311.1879 -175.9955 -140.4054 352148.5528 4.9884 4.9207 PRESSURE: 38919000 -249.972 101.169 -38.0102 101.169 -109.7 220.179 -38.0102 220.179 141.862 GPRESSURE: 38919000 -258.024 42.691 -66.6489 93.9176 -58.8552 122.483 -66.6067 31.2318 116.095 PRESSAVG: 38919000 13.0774 5.39305 -10.1742 5.39305 2.77617 -40.9097 -10.1742 -40.9097 -8.78149 GPRESSAVG: 38919000 12.255 7.78779 -8.55972 3.15869 1.76416 -40.0941 -9.53447 -40.3908 -9.11998 TIMING: 38919000 CPU: 2051.23, 0.00928449/step Wall: 2051.23, 0.00928449/step, 28.5782 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38919000 1939.7984 10467.8614 6920.6752 85.8309 -81244.1365 453.9393 0.0000 0.0000 24263.2134 -37112.8178 308.3401 -61376.0313 -36939.5746 310.3315 -72.6032 -66.9281 351655.3163 2.3573 1.6330 LDB: ============= START OF LOAD BALANCING ============== 2056.46 LDB: ============== END OF LOAD BALANCING =============== 2056.46 LDB: =============== DONE WITH MIGRATION ================ 2056.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2056.83 LDB: Largest compute 1382 load 0.039749 is 12.1% of average load 0.327604 LDB: Average compute 0.011208 is 3.4% of average load 0.327604 LDB: TIME 2056.84 LOAD: AVG 0.327604 MAX 0.35491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 2056.84 LOAD: AVG 0.327604 MAX 0.35491 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 2056.84 LOAD: AVG 0.327604 MAX 0.345404 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 2056.84 LDB: =============== DONE WITH MIGRATION ================ 2056.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 38919500 -310.316 -18.6901 -186.54 -18.6901 459.433 47.7 -186.54 47.7 -256.732 GPRESSURE: 38919500 -194.985 187.186 -44.3314 -8.1503 365.721 -119.084 -124.38 29.9905 -220.296 PRESSAVG: 38919500 -32.6778 53.8625 -39.468 53.8625 18.8703 -21.6635 -39.468 -21.6635 -23.165 GPRESSAVG: 38919500 -31.2794 54.0266 -39.8926 53.2095 14.9211 -23.8172 -40.9716 -21.7621 -21.4441 TIMING: 38919500 CPU: 2055.87, 0.00927178/step Wall: 2055.87, 0.00927178/step, 28.5378 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38919500 1907.3475 10576.5821 6871.6832 77.8633 -81905.4606 1007.3137 0.0000 0.0000 24286.3937 -37178.2771 308.6347 -61464.6708 -36998.9558 309.9817 -35.8718 -16.5203 351464.1268 -12.3242 -12.6008 WRITING COORDINATES TO DCD FILE AT STEP 38920000 WRITING COORDINATES TO RESTART FILE AT STEP 38920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38920000 66.6809 246.49 105.271 246.49 91.5428 -468.985 105.271 -468.985 -113.28 GPRESSURE: 38920000 31.0864 142.795 167.956 349.531 125.944 -380.31 132.224 -553.286 -95.003 PRESSAVG: 38920000 -67.0635 24.8252 -10.756 24.8252 100.7 -19.5691 -10.756 -19.5691 -6.95733 GPRESSAVG: 38920000 -66.44 24.614 -10.26 26.7506 102.333 -19.6692 -8.25931 -22.1278 -6.27581 TIMING: 38920000 CPU: 2060.57, 0.00939978/step Wall: 2060.57, 0.00939978/step, 28.9304 hours remaining, 3769.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38920000 1910.3951 10560.8947 6897.4293 87.0517 -81514.7497 654.8885 0.0000 0.0000 24430.8338 -36973.2567 310.4702 -61404.0905 -36790.7458 310.1812 14.9814 20.6759 349574.2808 8.8930 9.8725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38920000 PRESSURE: 38920500 -298.016 284.825 -68.312 284.825 415.182 -73.3611 -68.312 -73.3611 -44.9003 GPRESSURE: 38920500 -338.351 242.061 -20.1311 248.232 375.522 32.775 70.979 79.7915 83.2236 PRESSAVG: 38920500 -22.9114 -27.1214 54.2176 -27.1214 15.278 -1.48017 54.2176 -1.48017 -4.58757 GPRESSAVG: 38920500 -21.3587 -27.754 53.8018 -27.7652 14.1342 -0.649408 54.3171 -0.64397 -4.56645 TIMING: 38920500 CPU: 2065.25, 0.0093704/step Wall: 2065.25, 0.0093704/step, 28.8387 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38920500 1899.5199 10469.2553 6877.9940 78.1656 -81445.8878 599.0769 0.0000 0.0000 24441.3093 -37080.5668 310.6033 -61521.8761 -36893.5505 310.4500 24.0886 40.1315 350320.5707 -4.0736 -3.9303 LDB: ============= START OF LOAD BALANCING ============== 2071.44 LDB: ============== END OF LOAD BALANCING =============== 2071.44 LDB: =============== DONE WITH MIGRATION ================ 2071.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2071.81 LDB: Largest compute 832 load 0.040593 is 12.3% of average load 0.329499 LDB: Average compute 0.011269 is 3.4% of average load 0.329499 LDB: TIME 2071.82 LOAD: AVG 0.329499 MAX 0.360572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 2071.82 LOAD: AVG 0.329499 MAX 0.360572 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 2071.82 LOAD: AVG 0.329499 MAX 0.347352 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 2071.83 LDB: =============== DONE WITH MIGRATION ================ 2071.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 38921000 163.532 167.046 2.7793 167.046 -233.803 -25.1809 2.7793 -25.1809 -198.97 GPRESSURE: 38921000 211.389 149.776 -73.7121 287.573 -144.416 31.3713 60.7535 51.4767 -297.413 PRESSAVG: 38921000 13.9654 3.55671 -14.4356 3.55671 39.925 -12.5591 -14.4356 -12.5591 34.3184 GPRESSAVG: 38921000 12.5143 1.58317 -14.1681 3.87572 40.6934 -13.5589 -15.0737 -10.6988 35.461 TIMING: 38921000 CPU: 2069.93, 0.00934676/step Wall: 2069.93, 0.00934677/step, 28.7647 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38921000 1969.6239 10559.7978 6943.6270 88.6946 -81594.5189 630.0509 0.0000 0.0000 24363.8833 -37038.8415 309.6194 -61402.7247 -36859.9739 311.0017 -89.7472 -76.8134 348381.4714 29.4029 29.5562 PRESSURE: 38921500 -205.64 101.227 329.839 101.227 -243.504 -347.818 329.839 -347.818 111.294 GPRESSURE: 38921500 -74.2637 -209.898 396.634 113.018 -295.462 -480.916 466.43 -282.821 2.25393 PRESSAVG: 38921500 -5.83935 -46.4681 57.2425 -46.4681 3.86924 -41.1327 57.2425 -41.1327 12.6752 GPRESSAVG: 38921500 -5.15053 -47.8917 57.4553 -45.8973 4.43734 -41.3093 55.7463 -40.7061 11.8483 TIMING: 38921500 CPU: 2074.58, 0.0093007/step Wall: 2074.58, 0.0093007/step, 28.6216 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38921500 1951.4162 10325.3762 6946.3307 98.0349 -81713.9687 670.2202 0.0000 0.0000 24464.7042 -37257.8864 310.9006 -61722.5905 -37081.0576 310.3058 -112.6167 -122.4906 348849.8003 3.5684 3.7117 PRESSURE: 38922000 192.862 269.499 -54.016 269.499 -35.9381 67.6143 -54.016 67.6143 57.2232 GPRESSURE: 38922000 140.09 180.379 104.571 64.9362 54.632 147.831 -84.1657 49.5688 51.7601 PRESSAVG: 38922000 -6.75014 30.0225 34.3515 30.0225 -0.784625 -43.426 34.3515 -43.426 11.4138 GPRESSAVG: 38922000 -7.16798 30.4306 35.3173 28.5575 -1.77623 -43.986 33.2605 -44.361 12.5409 TIMING: 38922000 CPU: 2079.23, 0.00930481/step Wall: 2079.23, 0.00930481/step, 28.633 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38922000 1843.3278 10447.6406 6861.5237 74.9131 -81512.7546 620.8283 0.0000 0.0000 24275.3659 -37389.1552 308.4945 -61664.5211 -37205.0516 308.4778 71.3824 82.1606 350221.8026 1.2930 1.1989 PRESSURE: 38922500 -428.022 -13.2824 450.79 -13.2824 -452.659 150.276 450.79 150.276 -453.364 GPRESSURE: 38922500 -422.726 53.9265 340.37 -1.29588 -417.536 112.512 405.513 95.7432 -456.772 PRESSAVG: 38922500 -12.0111 -49.5787 10.6373 -49.5787 29.8276 -8.5372 10.6373 -8.5372 -0.948386 GPRESSAVG: 38922500 -12.5062 -49.2759 10.785 -49.6808 30.1208 -8.8226 12.6384 -10.4209 -1.71715 TIMING: 38922500 CPU: 2083.86, 0.00925901/step Wall: 2083.86, 0.00925901/step, 28.4908 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38922500 1943.8731 10361.4276 6903.8386 87.2293 -81810.2706 873.2585 0.0000 0.0000 24317.8008 -37322.8427 309.0338 -61640.6434 -37146.7869 308.6220 -444.6819 -432.3447 350094.8823 5.6227 5.2991 LDB: ============= START OF LOAD BALANCING ============== 2086.32 LDB: ============== END OF LOAD BALANCING =============== 2086.32 LDB: =============== DONE WITH MIGRATION ================ 2086.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2086.69 LDB: Largest compute 1118 load 0.042049 is 12.7% of average load 0.330021 LDB: Average compute 0.011245 is 3.4% of average load 0.330021 LDB: TIME 2086.7 LOAD: AVG 0.330021 MAX 0.360556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 2086.7 LOAD: AVG 0.330021 MAX 0.360556 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 2086.7 LOAD: AVG 0.330021 MAX 0.347755 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 2086.7 LDB: =============== DONE WITH MIGRATION ================ 2086.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 38923000 287.366 206.139 -65.5281 206.139 -245.872 -274.529 -65.5281 -274.529 -2.48014 GPRESSURE: 38923000 177.719 191.902 -88.3516 215.726 -93.0014 -295.82 -84.0298 -227.159 5.89125 PRESSAVG: 38923000 -3.45284 -36.4829 25.5164 -36.4829 -10.9035 -27.8816 25.5164 -27.8816 7.21015 GPRESSAVG: 38923000 -3.40093 -37.6406 23.1421 -36.1206 -11.7422 -27.3688 24.0078 -27.9137 6.48437 TIMING: 38923000 CPU: 2088.54, 0.0093674/step Wall: 2088.54, 0.0093674/step, 28.823 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38923000 1960.6580 10345.2241 6889.9311 98.7703 -81462.2283 649.0371 0.0000 0.0000 24207.3839 -37311.2238 307.6306 -61518.6077 -37136.7905 308.9603 13.0046 30.2031 349106.1450 -2.3821 -2.8863 PRESSURE: 38923500 -75.8278 21.3592 -289.865 21.3592 -279.998 -154.657 -289.865 -154.657 63.4314 GPRESSURE: 38923500 3.61517 -88.6607 -68.171 -12.074 -330.734 -161.748 -150.918 -217.048 74.9481 PRESSAVG: 38923500 60.956 -29.0633 66.1254 -29.0633 -45.9271 -41.4187 66.1254 -41.4187 -3.13864 GPRESSAVG: 38923500 62.0326 -29.5451 65.7404 -29.5468 -46.5829 -41.1286 66.4932 -41.499 -0.82751 TIMING: 38923500 CPU: 2093.18, 0.00928012/step Wall: 2093.18, 0.00928013/step, 28.5531 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38923500 1865.8420 10430.2764 6917.7377 87.9119 -81327.2273 488.0120 0.0000 0.0000 24582.5608 -36954.8866 312.3984 -61537.4474 -36771.6909 309.8360 -97.4649 -84.0568 349316.4175 3.9634 4.8740 PRESSURE: 38924000 -10.5046 128.126 -230.969 128.126 -9.71559 483.439 -230.969 483.439 -177.323 GPRESSURE: 38924000 10.3683 334.082 -248.973 120.113 -51.5623 235.077 -127.844 275.899 -45.1862 PRESSAVG: 38924000 2.08345 3.22006 -32.6659 3.22006 -0.875169 -30.9706 -32.6659 -30.9706 -9.67435 GPRESSAVG: 38924000 1.25842 5.60763 -31.8604 2.13908 -0.269293 -31.1663 -31.8858 -31.262 -9.55216 TIMING: 38924000 CPU: 2097.87, 0.0093704/step Wall: 2097.87, 0.0093704/step, 28.8296 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38924000 1855.6823 10396.6388 6951.9326 84.6555 -81162.7153 575.7231 0.0000 0.0000 24196.4500 -37101.6329 307.4916 -61298.0830 -36933.5418 310.5170 -65.8478 -28.7934 349167.8096 -2.8220 -2.8543 LDB: ============= START OF LOAD BALANCING ============== 2101.26 LDB: ============== END OF LOAD BALANCING =============== 2101.26 LDB: =============== DONE WITH MIGRATION ================ 2101.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2101.63 LDB: Largest compute 1972 load 0.040611 is 12.3% of average load 0.329340 LDB: Average compute 0.011252 is 3.4% of average load 0.329340 LDB: TIME 2101.64 LOAD: AVG 0.32934 MAX 0.360083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 2101.64 LOAD: AVG 0.32934 MAX 0.360083 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 2101.64 LOAD: AVG 0.32934 MAX 0.34703 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 2101.65 LDB: =============== DONE WITH MIGRATION ================ 2101.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 38924500 116.04 -92.6604 -37.2921 -92.6604 -233.256 -19.0356 -37.2921 -19.0356 -131.977 GPRESSURE: 38924500 155.273 -3.38099 -148.693 -107.606 -152.717 -237.644 -59.33 116.755 -165.096 PRESSAVG: 38924500 53.2144 -9.27739 20.2293 -9.27739 -99.5062 -4.19906 20.2293 -4.19906 -7.64261 GPRESSAVG: 38924500 54.8845 -8.80393 18.8182 -9.06897 -98.7412 -3.47135 20.0024 -3.93062 -9.97948 TIMING: 38924500 CPU: 2102.54, 0.00933613/step Wall: 2102.54, 0.00933613/step, 28.7229 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38924500 1868.3324 10425.0034 6943.5299 102.1603 -81467.9892 603.2541 0.0000 0.0000 24589.4370 -36936.2720 312.4858 -61525.7091 -36756.8097 309.9814 -83.0645 -54.1802 350553.3491 -17.9781 -17.9454 WRITING COORDINATES TO DCD FILE AT STEP 38925000 WRITING COORDINATES TO RESTART FILE AT STEP 38925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38925000 245.523 -116.005 186.994 -116.005 -294.31 21.1506 186.994 21.1506 -308.557 GPRESSURE: 38925000 195.592 -111.168 78.5918 -85.3136 -357.508 -14.1878 125.409 -27.6486 -156.679 PRESSAVG: 38925000 72.3456 -2.4428 19.2379 -2.4428 -13.3546 31.9766 19.2379 31.9766 8.44182 GPRESSAVG: 38925000 71.7729 -3.14037 21.7354 -1.26246 -13.3583 31.8033 18.6472 32.2872 9.50986 TIMING: 38925000 CPU: 2107.19, 0.00931889/step Wall: 2107.19, 0.00931889/step, 28.6685 hours remaining, 3769.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38925000 1909.8496 10332.4442 6931.5050 94.5614 -81300.4317 535.0603 0.0000 0.0000 24435.1297 -37061.8817 310.5248 -61497.0113 -36886.3774 310.3526 -119.1144 -106.1982 351385.6876 22.4776 22.6415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38925000 PRESSURE: 38925500 42.9451 -43.975 185.229 -43.975 149.159 241.186 185.229 241.186 243.324 GPRESSURE: 38925500 51.2618 -99.6826 172.012 -143.381 201.971 291.625 262.086 114.586 202.008 PRESSAVG: 38925500 -18.3136 21.4606 38.2136 21.4606 -62.1905 7.89968 38.2136 7.89968 16.1062 GPRESSAVG: 38925500 -19.3465 20.254 36.6449 20.3595 -60.9104 6.88539 39.5919 8.88829 15.9617 TIMING: 38925500 CPU: 2111.86, 0.00932341/step Wall: 2111.86, 0.00932341/step, 28.6811 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38925500 1852.2803 10295.6416 6954.6274 92.4542 -81367.5929 755.7957 0.0000 0.0000 24365.0085 -37051.7851 309.6337 -61416.7937 -36865.7866 309.8305 145.1425 151.7468 350953.8635 -21.4660 -21.4318 LDB: ============= START OF LOAD BALANCING ============== 2116.2 LDB: ============== END OF LOAD BALANCING =============== 2116.2 LDB: =============== DONE WITH MIGRATION ================ 2116.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2116.58 LDB: Largest compute 898 load 0.040968 is 12.5% of average load 0.328723 LDB: Average compute 0.011213 is 3.4% of average load 0.328723 LDB: TIME 2116.58 LOAD: AVG 0.328723 MAX 0.373944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 2116.58 LOAD: AVG 0.328723 MAX 0.373944 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 2116.58 LOAD: AVG 0.328723 MAX 0.346482 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 2116.59 LDB: =============== DONE WITH MIGRATION ================ 2116.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 38926000 350.223 237.511 -154.133 237.511 174.804 -139.656 -154.133 -139.656 -201.345 GPRESSURE: 38926000 326.946 211.455 -135.04 38.4573 206.092 60.7696 -175.23 -318.171 -57.4186 PRESSAVG: 38926000 20.3436 6.04669 -16.1484 6.04669 -21.6654 6.85843 -16.1484 6.85843 19.563 GPRESSAVG: 38926000 20.9524 6.36945 -15.4808 7.16106 -20.3767 6.25155 -18.0236 7.70363 17.7515 TIMING: 38926000 CPU: 2116.56, 0.00939964/step Wall: 2116.56, 0.00939964/step, 28.9143 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38926000 1916.9802 10563.3123 7010.2226 85.6316 -81568.2192 731.7585 0.0000 0.0000 24559.9170 -36700.3969 312.1106 -61260.3139 -36515.2679 311.2733 107.8940 158.5396 350361.3354 6.0804 6.1091 PRESSURE: 38926500 146.083 -172.843 -152.45 -172.843 -36.5707 -292.545 -152.45 -292.545 139.349 GPRESSURE: 38926500 150.892 -97.5699 -72.3469 -208.92 104.609 -302.018 -208.514 -299.802 88.5107 PRESSAVG: 38926500 -47.2729 41.3628 -26.8178 41.3628 0.988013 -9.11754 -26.8178 -9.11754 -18.9437 GPRESSAVG: 38926500 -47.0989 39.916 -27.3715 43.4126 -1.47238 -10.2409 -26.9673 -9.70628 -18.2382 TIMING: 38926500 CPU: 2121.3, 0.00948547/step Wall: 2121.3, 0.00948547/step, 29.177 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38926500 1928.8607 10406.6956 7001.8946 91.2955 -81511.7642 675.8610 0.0000 0.0000 24497.4967 -36909.6601 311.3174 -61407.1568 -36730.5312 311.4768 82.9537 114.6705 348941.3516 -21.7429 -22.2698 PRESSURE: 38927000 -265.476 -72.7553 -50.5848 -72.7553 -204.274 -290.208 -50.5848 -290.208 -22.2458 GPRESSURE: 38927000 -369.124 -125.798 39.2448 -295.634 -103.247 -297.901 -56.0259 -145.289 82.8794 PRESSAVG: 38927000 -9.74407 33.7391 42.0687 33.7391 -35.0042 -42.5994 42.0687 -42.5994 12.8616 GPRESSAVG: 38927000 -8.93743 33.3641 42.428 31.8976 -35.9936 -41.6844 41.0721 -42.9013 13.1385 TIMING: 38927000 CPU: 2126.06, 0.00952362/step Wall: 2126.06, 0.00952362/step, 29.2931 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38927000 1952.4224 10536.9835 7007.1687 91.7451 -81827.1424 678.9025 0.0000 0.0000 24611.2055 -36948.7147 312.7624 -61559.9202 -36766.7212 312.1829 -163.9985 -129.8303 348599.7124 -10.6289 -10.5975 LDB: ============= START OF LOAD BALANCING ============== 2131.35 LDB: ============== END OF LOAD BALANCING =============== 2131.35 LDB: =============== DONE WITH MIGRATION ================ 2131.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2131.74 LDB: Largest compute 744 load 0.039572 is 12.0% of average load 0.330018 LDB: Average compute 0.011249 is 3.4% of average load 0.330018 LDB: TIME 2131.74 LOAD: AVG 0.330018 MAX 0.363902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 2131.74 LOAD: AVG 0.330018 MAX 0.363902 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 2131.74 LOAD: AVG 0.330018 MAX 0.347914 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 2131.75 LDB: =============== DONE WITH MIGRATION ================ 2131.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 38927500 371.622 160.308 182.693 160.308 156.273 50.1177 182.693 50.1177 -40.081 GPRESSURE: 38927500 406.087 193.287 213.273 81.1726 177.619 80.6156 298.828 -19.5971 -25.1171 PRESSAVG: 38927500 26.5112 10.0321 49.8806 10.0321 -46.1617 -11.4635 49.8806 -11.4635 -4.88709 GPRESSAVG: 38927500 25.1852 10.4753 50.224 8.43255 -46.8008 -11.0469 46.9023 -12.4831 -4.57626 TIMING: 38927500 CPU: 2130.77, 0.00942353/step Wall: 2130.77, 0.00942353/step, 28.9839 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38927500 1945.7374 10545.0517 6937.5898 82.1158 -81449.7431 511.3877 0.0000 0.0000 24353.8519 -37074.0088 309.4919 -61427.8607 -36898.7692 310.4373 162.6045 186.1961 350103.5467 -8.1792 -8.7306 PRESSURE: 38928000 -519.685 -97.9146 202.548 -97.9146 -84.5833 45.9494 202.548 45.9494 -344.723 GPRESSURE: 38928000 -437.135 -172.913 233.096 -50.0477 -120.609 50.9698 7.98073 205.625 -375.405 PRESSAVG: 38928000 21.8089 38.4549 30.1892 38.4549 -7.92562 -1.12205 30.1892 -1.12205 -5.13735 GPRESSAVG: 38928000 22.6022 37.9526 29.1355 37.114 -7.39568 0.896729 29.8546 -1.52644 -5.31176 TIMING: 38928000 CPU: 2135.44, 0.00934262/step Wall: 2135.44, 0.00934262/step, 28.7338 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38928000 1919.9303 10316.6017 6902.1794 96.1388 -81161.3368 434.8291 0.0000 0.0000 24486.8780 -37004.7795 311.1824 -61491.6574 -36814.8807 311.0498 -316.3304 -311.0495 350453.4747 2.9153 3.2983 PRESSURE: 38928500 -89.499 104.284 40.8516 104.284 -146.435 -37.1253 40.8516 -37.1253 335.361 GPRESSURE: 38928500 -72.1373 100.343 58.6969 47.7705 -144.329 -17.0185 139.242 -150.097 354.176 PRESSAVG: 38928500 -19.019 38.0385 -32.2865 38.0385 18.4199 22.0024 -32.2865 22.0024 -5.27804 GPRESSAVG: 38928500 -19.1233 38.3225 -32.421 37.0804 18.4953 23.1706 -30.9377 21.544 -8.60379 TIMING: 38928500 CPU: 2140.14, 0.00939265/step Wall: 2140.14, 0.00939265/step, 28.8863 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38928500 1948.9584 10411.9515 6897.5918 107.1507 -81494.6927 452.6107 0.0000 0.0000 24315.4362 -37360.9933 309.0037 -61676.4295 -37180.1266 310.2797 33.1426 45.9032 349933.4613 -1.9590 -3.0772 LDB: ============= START OF LOAD BALANCING ============== 2146.36 LDB: ============== END OF LOAD BALANCING =============== 2146.36 LDB: =============== DONE WITH MIGRATION ================ 2146.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2146.74 LDB: Largest compute 1118 load 0.042550 is 12.9% of average load 0.330294 LDB: Average compute 0.011267 is 3.4% of average load 0.330294 LDB: TIME 2146.74 LOAD: AVG 0.330294 MAX 0.359534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 2146.74 LOAD: AVG 0.330294 MAX 0.359534 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 2146.75 LOAD: AVG 0.330294 MAX 0.347984 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 2146.75 LDB: =============== DONE WITH MIGRATION ================ 2146.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 38929000 -251.431 258.866 241.972 258.866 116.146 -114.387 241.972 -114.387 49.4607 GPRESSURE: 38929000 -130.26 50.0816 253.1 140.316 62.6325 -163.914 48.8267 -237.666 50.9715 PRESSAVG: 38929000 37.5073 11.3452 3.30696 11.3452 -29.2312 -34.902 3.30696 -34.902 6.12738 GPRESSAVG: 38929000 35.7877 13.4012 3.32994 11.2089 -29.448 -33.774 3.73804 -36.1048 6.0734 TIMING: 38929000 CPU: 2144.85, 0.00941718/step Wall: 2144.85, 0.00941718/step, 28.9604 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38929000 1921.0270 10353.7355 6910.6593 89.5407 -81747.5795 755.5964 0.0000 0.0000 24402.8881 -37314.1324 310.1151 -61717.0206 -37133.9214 310.0631 -28.6081 -5.5521 349278.8646 4.8011 4.1377 PRESSURE: 38929500 -365.138 -109.054 255.104 -109.054 -482.514 -397.789 255.104 -397.789 -295.947 GPRESSURE: 38929500 -257.66 -133.972 117.88 -157.342 -537.826 -290.611 90.2511 -529.807 -221.386 PRESSAVG: 38929500 33.0846 42.5839 20.6855 42.5839 15.3111 -31.963 20.6855 -31.963 15.6082 GPRESSAVG: 38929500 32.9292 41.3468 19.9682 42.4267 16.1715 -32.2852 17.94 -30.7854 15.9734 TIMING: 38929500 CPU: 2149.51, 0.00932539/step Wall: 2149.51, 0.00932539/step, 28.6769 hours remaining, 3769.394531 MB of memory in use. ENERGY: 38929500 1941.7157 10475.6365 6898.4283 94.7077 -81738.6381 727.2980 0.0000 0.0000 24269.6316 -37331.2204 308.4216 -61600.8519 -37152.5070 308.6311 -381.1994 -338.9572 349776.8174 21.3346 21.6914 WRITING COORDINATES TO DCD FILE AT STEP 38930000 WRITING COORDINATES TO RESTART FILE AT STEP 38930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38930000 -88.1619 -331.121 -119.438 -331.121 92.9587 -132.79 -119.438 -132.79 56.6868 GPRESSURE: 38930000 -76.6866 -141.268 -85.7612 -251.501 191.511 -188.543 -5.82672 -92.5008 -38.0681 PRESSAVG: 38930000 26.9887 -21.859 21.8569 -21.859 -16.1975 1.04572 21.8569 1.04572 -4.17134 GPRESSAVG: 38930000 27.7184 -22.7237 21.136 -23.4202 -16.8088 1.95646 22.5884 -0.150833 -5.204 TIMING: 38930000 CPU: 2154.2, 0.00938506/step Wall: 2154.2, 0.00938506/step, 28.8591 hours remaining, 3775.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38930000 1895.4038 10446.8935 6864.5618 84.4603 -81393.1773 351.8729 0.0000 0.0000 24189.9106 -37560.0744 307.4085 -61749.9850 -37384.4791 308.2088 20.4945 25.5853 349718.4382 2.2066 1.9019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38930000 PRESSURE: 38930500 329.984 74.0343 -319.461 74.0343 496.644 386.879 -319.461 386.879 564.569 GPRESSURE: 38930500 245.68 130.644 -202.725 122.475 598.641 443.426 -287.134 245.993 562.462 PRESSAVG: 38930500 78.7693 -18.1663 -27.142 -18.1663 -95.8658 -45.5243 -27.142 -45.5243 7.4931 GPRESSAVG: 38930500 79.4357 -17.9912 -25.9015 -16.3356 -94.9383 -46.9326 -26.1819 -44.7967 6.72861 TIMING: 38930500 CPU: 2158.92, 0.00942445/step Wall: 2158.92, 0.00942445/step, 28.9789 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38930500 1857.3457 10377.7986 6878.7469 91.2738 -81831.6877 667.8378 0.0000 0.0000 24389.1321 -37569.5528 309.9403 -61958.6849 -37398.8983 308.2637 463.7323 468.9278 348509.6201 -3.2012 -2.9246 LDB: ============= START OF LOAD BALANCING ============== 2161.38 LDB: ============== END OF LOAD BALANCING =============== 2161.38 LDB: =============== DONE WITH MIGRATION ================ 2161.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2161.76 LDB: Largest compute 832 load 0.042711 is 12.9% of average load 0.330801 LDB: Average compute 0.011261 is 3.4% of average load 0.330801 LDB: TIME 2161.76 LOAD: AVG 0.330801 MAX 0.362352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2161.76 LOAD: AVG 0.330801 MAX 0.362352 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2161.77 LOAD: AVG 0.330801 MAX 0.348668 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2161.77 LDB: =============== DONE WITH MIGRATION ================ 2161.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 38931000 -161.875 -244.66 -422.581 -244.66 -373.293 -144.771 -422.581 -144.771 -104.328 GPRESSURE: 38931000 -24.3289 -140.4 -584.02 -351.908 -412.94 -62.0016 -272.032 -163.101 -176.94 PRESSAVG: 38931000 -85.922 16.2924 -13.0527 16.2924 24.1982 56.9089 -13.0527 56.9089 11.7919 GPRESSAVG: 38931000 -82.8545 16.3118 -12.8839 15.6121 21.8286 56.1704 -12.9098 55.0842 12.1828 TIMING: 38931000 CPU: 2163.6, 0.00936063/step Wall: 2163.6, 0.00936063/step, 28.7813 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38931000 1911.9309 10596.4323 6915.2049 88.6602 -81724.0468 564.3283 0.0000 0.0000 24455.1739 -37192.3163 310.7795 -61647.4902 -37025.5548 309.4821 -213.1654 -204.7363 348326.2847 -16.6440 -16.2810 PRESSURE: 38931500 346.44 -102.929 1.06321 -102.929 223.446 142.743 1.06321 142.743 134.245 GPRESSURE: 38931500 383.735 -28.6456 15.3994 -79.4966 325.299 122.779 -55.6332 254.089 63.9398 PRESSAVG: 38931500 -47.5441 15.1171 -100.461 15.1171 -30.8121 -27.9248 -100.461 -27.9248 -12.6572 GPRESSAVG: 38931500 -46.9195 13.8905 -98.4974 15.3678 -29.8117 -27.1931 -100.404 -24.5361 -14.0246 TIMING: 38931500 CPU: 2168.26, 0.00932873/step Wall: 2168.26, 0.00932873/step, 28.682 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38931500 1865.1228 10426.2760 6955.0843 86.9346 -81564.9601 594.6719 0.0000 0.0000 24328.7691 -37308.1013 309.1732 -61636.8704 -37135.5776 309.9086 234.7101 257.6580 349481.1445 -30.3378 -30.2519 PRESSURE: 38932000 -244.215 22.9209 216.606 22.9209 774.913 -443.333 216.606 -443.333 247.296 GPRESSURE: 38932000 -273.558 144.484 299.037 -17.8897 834.148 -435.743 -32.6731 -462.123 329.232 PRESSAVG: 38932000 -15.9948 -14.1169 0.508443 -14.1169 40.4851 -39.1353 0.508443 -39.1353 0.692805 GPRESSAVG: 38932000 -16.1669 -13.585 1.03307 -15.6873 40.5381 -38.6635 1.65848 -39.1651 0.0532615 TIMING: 38932000 CPU: 2172.93, 0.00933269/step Wall: 2172.93, 0.00933269/step, 28.6928 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38932000 1933.1661 10449.7288 6944.6566 84.8788 -81788.4204 787.8734 0.0000 0.0000 24271.4372 -37316.6795 308.4446 -61588.1167 -37134.7821 310.2015 259.3314 296.6075 349217.7786 8.3944 8.1415 LDB: ============= START OF LOAD BALANCING ============== 2176.32 LDB: ============== END OF LOAD BALANCING =============== 2176.32 LDB: =============== DONE WITH MIGRATION ================ 2176.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2176.69 LDB: Largest compute 3084 load 0.041827 is 12.7% of average load 0.329719 LDB: Average compute 0.011268 is 3.4% of average load 0.329719 LDB: TIME 2176.69 LOAD: AVG 0.329719 MAX 0.355792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2176.7 LOAD: AVG 0.329719 MAX 0.355792 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2176.7 LOAD: AVG 0.329719 MAX 0.347072 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2176.7 LDB: =============== DONE WITH MIGRATION ================ 2176.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 38932500 -159.784 -182.435 -400.203 -182.435 -208.92 39.2037 -400.203 39.2037 178.168 GPRESSURE: 38932500 -217.441 -196.436 -446.411 -96.7567 -224.804 -46.5063 -214.532 74.0487 229.583 PRESSAVG: 38932500 -54.5393 -11.4359 -75.6755 -11.4359 45.8835 -32.5153 -75.6755 -32.5153 8.29014 GPRESSAVG: 38932500 -54.4162 -12.2816 -76.1426 -11.55 44.5231 -33.0528 -76.681 -31.5065 9.24329 TIMING: 38932500 CPU: 2177.62, 0.00939351/step Wall: 2177.62, 0.00939351/step, 28.8785 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38932500 1878.3144 10419.1410 6828.1817 91.1176 -81585.1596 674.6888 0.0000 0.0000 24360.6470 -37333.0691 309.5783 -61693.7161 -37159.9616 308.7252 -63.5123 -70.8873 349006.9943 -0.1219 -0.2166 PRESSURE: 38933000 -5.91016 -227.484 150.051 -227.484 338.762 382.951 150.051 382.951 431.068 GPRESSURE: 38933000 80.9875 -317.003 138.976 -318.389 296.809 287.342 55.9984 357.409 425.159 PRESSAVG: 38933000 -9.61504 -5.15529 -105.929 -5.15529 28.9433 11.9948 -105.929 11.9948 -25.1402 GPRESSAVG: 38933000 -10.3742 -2.92203 -104.82 -5.53982 28.9435 12.0004 -104.414 12.3176 -24.381 TIMING: 38933000 CPU: 2182.3, 0.00934502/step Wall: 2182.3, 0.00934502/step, 28.7281 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38933000 1896.4775 10563.6008 6866.1984 88.6905 -81415.7636 626.9970 0.0000 0.0000 24576.8333 -36796.9661 312.3256 -61373.7994 -36608.8578 309.9433 254.6399 267.6518 349972.8364 -1.9373 -1.9373 PRESSURE: 38933500 253.732 123.4 59.0492 123.4 -235.02 -269.482 59.0492 -269.482 480.927 GPRESSURE: 38933500 303.466 242.162 79.4264 45.6796 -209.97 -282.268 196.453 -300.678 461.165 PRESSAVG: 38933500 -15.2119 -14.9841 77.2178 -14.9841 50.5244 72.2476 77.2178 72.2476 -4.10138 GPRESSAVG: 38933500 -14.6208 -15.2584 76.3526 -13.2605 48.4948 72.3184 77.4709 70.8648 -3.63771 TIMING: 38933500 CPU: 2186.97, 0.00933782/step Wall: 2186.97, 0.00933782/step, 28.7047 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38933500 1923.0764 10518.7815 6841.8978 85.1743 -81352.0981 522.0018 0.0000 0.0000 24600.5684 -36860.5979 312.6272 -61461.1663 -36675.5854 311.7627 166.5464 184.8869 349617.7777 10.4037 10.0788 LDB: ============= START OF LOAD BALANCING ============== 2191.3 LDB: ============== END OF LOAD BALANCING =============== 2191.3 LDB: =============== DONE WITH MIGRATION ================ 2191.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2191.68 LDB: Largest compute 3317 load 0.039974 is 12.1% of average load 0.330788 LDB: Average compute 0.011263 is 3.4% of average load 0.330788 LDB: TIME 2191.68 LOAD: AVG 0.330788 MAX 0.361371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2191.68 LOAD: AVG 0.330788 MAX 0.361371 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2191.68 LOAD: AVG 0.330788 MAX 0.348427 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2191.68 LDB: =============== DONE WITH MIGRATION ================ 2191.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 38934000 104.892 84.9826 78.1758 84.9826 389.89 228.075 78.1758 228.075 563.763 GPRESSURE: 38934000 180.399 159.35 6.79357 115.948 398.167 80.2615 109.62 204.184 584.766 PRESSAVG: 38934000 -18.3184 18.6467 20.8706 18.6467 51.5057 4.90544 20.8706 4.90544 34.2184 GPRESSAVG: 38934000 -16.5455 16.7058 21.8512 18.5402 50.9991 3.52711 21.3749 5.5493 33.0409 TIMING: 38934000 CPU: 2191.65, 0.00936259/step Wall: 2191.65, 0.00936259/step, 28.7796 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38934000 1921.4572 10448.2938 6831.5237 99.7872 -81646.2177 716.1986 0.0000 0.0000 24532.6682 -37096.2890 311.7643 -61628.9572 -36921.5688 311.1048 352.8483 387.7775 349330.4910 22.4686 22.4982 PRESSURE: 38934500 -77.7108 -189.912 -122.981 -189.912 86.5429 -375.129 -122.981 -375.129 308.35 GPRESSURE: 38934500 -129.504 -164.514 -161.625 -128.738 36.899 -291.613 -130.736 -211.753 416.785 PRESSAVG: 38934500 -5.47575 -10.7357 9.53437 -10.7357 2.33513 52.5441 9.53437 52.5441 8.82013 GPRESSAVG: 38934500 -4.88295 -9.78533 9.66447 -10.9269 1.05723 53.4662 10.3773 53.8361 8.88855 TIMING: 38934500 CPU: 2196.31, 0.00932667/step Wall: 2196.31, 0.00932667/step, 28.6679 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38934500 1893.9241 10397.4810 6901.9727 96.8945 -81337.0833 629.6691 0.0000 0.0000 24491.4848 -36925.6570 311.2410 -61417.1419 -36753.0904 310.8415 105.7274 108.0601 350286.5719 1.8932 1.6876 WRITING COORDINATES TO DCD FILE AT STEP 38935000 WRITING COORDINATES TO RESTART FILE AT STEP 38935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38935000 -268.235 85.7314 -61.2155 85.7314 -103.784 -180.906 -61.2155 -180.906 429.734 GPRESSURE: 38935000 -240.994 -38.8685 -185.639 110.719 -92.3454 -265.556 -58.2194 -163.959 443.179 PRESSAVG: 38935000 11.7442 -50.9763 -12.8876 -50.9763 -18.6876 45.9596 -12.8876 45.9596 -18.8884 GPRESSAVG: 38935000 11.6314 -51.5139 -13.4503 -50.0748 -16.6811 45.0634 -14.4556 44.0846 -18.314 TIMING: 38935000 CPU: 2200.99, 0.00936246/step Wall: 2200.99, 0.00936246/step, 28.7766 hours remaining, 3775.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38935000 1920.5074 10470.7709 6885.4594 100.0582 -81466.8025 582.5112 0.0000 0.0000 24406.3358 -37101.1596 310.1589 -61507.4954 -36931.6365 310.3404 19.2383 36.6135 348867.8740 -8.6106 -7.7879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38935000 LDB: ============= START OF LOAD BALANCING ============== 2206.27 LDB: ============== END OF LOAD BALANCING =============== 2206.27 LDB: =============== DONE WITH MIGRATION ================ 2206.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2206.64 LDB: Largest compute 454 load 0.042055 is 12.8% of average load 0.329314 LDB: Average compute 0.011237 is 3.4% of average load 0.329314 LDB: TIME 2206.64 LOAD: AVG 0.329314 MAX 0.36229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2206.65 LOAD: AVG 0.329314 MAX 0.36229 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2206.65 LOAD: AVG 0.329314 MAX 0.347148 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2206.65 LDB: =============== DONE WITH MIGRATION ================ 2206.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 38935500 305.005 -79.7402 -187.095 -79.7402 -121.735 -48.704 -187.095 -48.704 188.951 GPRESSURE: 38935500 334.585 27.8852 -267.464 83.9936 -138.84 28.0656 -42.3147 57.8013 200.58 PRESSAVG: 38935500 45.3763 -49.5475 -12.9157 -49.5475 -72.1831 0.121031 -12.9157 0.121031 8.60205 GPRESSAVG: 38935500 46.5798 -46.1236 -13.0763 -50.1584 -72.3645 0.812423 -14.333 0.148119 10.0743 TIMING: 38935500 CPU: 2205.68, 0.00938418/step Wall: 2205.68, 0.00938418/step, 28.842 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38935500 1937.3027 10435.5371 6929.6291 95.4872 -81839.6573 819.5306 0.0000 0.0000 24276.5013 -37345.6692 308.5089 -61622.1705 -37162.9287 309.2570 124.0737 132.1084 349859.7303 -6.0683 -5.2368 PRESSURE: 38936000 53.9807 -33.63 -123.231 -33.63 -237.365 -135.492 -123.231 -135.492 424.043 GPRESSURE: 38936000 95.0731 -76.1145 -196.567 171.129 -240.342 -147.586 -512.216 -27.6538 450.163 PRESSAVG: 38936000 0.911788 17.7859 7.2056 17.7859 14.0815 44.9539 7.2056 44.9539 33.8426 GPRESSAVG: 38936000 1.02572 15.5516 7.4786 17.7247 14.4768 45.5954 8.10201 46.415 34.8163 TIMING: 38936000 CPU: 2210.33, 0.00929728/step Wall: 2210.33, 0.00929729/step, 28.5737 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38936000 1844.3961 10291.4636 6845.8667 89.2783 -81470.0243 570.8740 0.0000 0.0000 24430.9213 -37397.2244 310.4713 -61828.1457 -37215.6411 308.9653 80.2195 101.6314 350248.9158 16.2786 16.7729 PRESSURE: 38936500 686.218 75.9091 -177.588 75.9091 -103.386 -519.96 -177.588 -519.96 495.533 GPRESSURE: 38936500 548.391 104.99 -35.4398 167.208 123.265 -420.19 -74.6919 -395.258 458.604 PRESSAVG: 38936500 45.6769 15.0122 -18.3914 15.0122 -41.7398 -81.5472 -18.3914 -81.5472 -3.50289 GPRESSAVG: 38936500 45.1608 16.3897 -18.5396 14.7498 -40.8077 -81.6132 -16.9827 -82.6261 -3.76686 TIMING: 38936500 CPU: 2215.01, 0.00935464/step Wall: 2215.01, 0.00935464/step, 28.7486 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38936500 1912.6573 10521.3410 6921.8139 85.2257 -81563.0589 715.7810 0.0000 0.0000 24323.2611 -37082.9788 309.1032 -61406.2399 -36903.3480 310.6764 359.4551 376.7535 349555.8143 0.1447 0.1954 LDB: ============= START OF LOAD BALANCING ============== 2221.21 LDB: ============== END OF LOAD BALANCING =============== 2221.21 LDB: =============== DONE WITH MIGRATION ================ 2221.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2221.58 LDB: Largest compute 3083 load 0.041816 is 12.7% of average load 0.328387 LDB: Average compute 0.011204 is 3.4% of average load 0.328387 LDB: TIME 2221.59 LOAD: AVG 0.328387 MAX 0.355592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2221.59 LOAD: AVG 0.328387 MAX 0.355592 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2221.59 LOAD: AVG 0.328387 MAX 0.346189 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2221.59 LDB: =============== DONE WITH MIGRATION ================ 2221.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 38937000 168.478 -624.176 30.5193 -624.176 145.459 -87.3582 30.5193 -87.3582 362.271 GPRESSURE: 38937000 10.8681 -624.265 26.8688 -539.74 223.942 -184.093 34.2173 -85.8811 535.57 PRESSAVG: 38937000 25.2269 -47.4441 -10.2573 -47.4441 -29.4822 -36.8944 -10.2573 -36.8944 8.8612 GPRESSAVG: 38937000 24.8131 -48.6033 -8.26885 -50.0803 -31.8402 -38.0735 -10.4155 -36.2892 9.9157 TIMING: 38937000 CPU: 2219.69, 0.00936137/step Wall: 2219.69, 0.00936137/step, 28.768 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38937000 1860.3057 10465.4902 6919.1835 78.9232 -81507.2511 924.0323 0.0000 0.0000 24490.7419 -36768.5744 311.2315 -61259.3163 -36593.7437 310.7719 225.4027 256.7933 351099.4208 1.5353 0.9629 PRESSURE: 38937500 353.667 95.3764 -231.11 95.3764 -677.973 26.9851 -231.11 26.9851 -143.109 GPRESSURE: 38937500 254.711 82.8491 -179.761 343.894 -534.969 -108.762 -257.983 46.2537 -180.077 PRESSAVG: 38937500 22.0803 -96.3321 2.50196 -96.3321 -37.5336 71.5228 2.50196 71.5228 -10.3016 GPRESSAVG: 38937500 22.8118 -96.7556 2.67304 -94.1216 -36.5916 71.6595 4.11101 70.6571 -11.9063 TIMING: 38937500 CPU: 2224.36, 0.00933283/step Wall: 2224.36, 0.00933283/step, 28.679 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38937500 1918.7317 10424.9415 6879.2065 90.9018 -80990.2840 511.2705 0.0000 0.0000 24326.6469 -36838.5850 309.1462 -61165.2320 -36655.6217 311.4004 -155.8053 -153.4452 349949.9820 -8.5850 -8.5620 PRESSURE: 38938000 -728.483 96.6536 -245.088 96.6536 348.559 296.059 -245.088 296.059 384.194 GPRESSURE: 38938000 -758.727 270.281 -274.201 67.1392 477.173 222.607 -324.039 180.824 312.287 PRESSAVG: 38938000 -54.0805 -38.7127 -69.5221 -38.7127 47.6943 18.4655 -69.5221 18.4655 13.1432 GPRESSAVG: 38938000 -54.1285 -39.6946 -69.4494 -41.2128 48.8915 20.1958 -70.3718 19.9346 15.2042 TIMING: 38938000 CPU: 2229.03, 0.00934756/step Wall: 2229.03, 0.00934756/step, 28.723 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38938000 1954.8680 10571.8684 6925.7522 87.6421 -81382.1430 684.4206 0.0000 0.0000 24331.4043 -36826.1874 309.2067 -61157.5917 -36647.0379 311.3004 1.4235 10.2443 350945.1982 2.2523 3.3224 PRESSURE: 38938500 -299.387 20.8299 108.727 20.8299 -466.065 394.907 108.727 394.907 -432.109 GPRESSURE: 38938500 -317.073 134.077 174.372 -58.2256 -553.717 297.578 34.9825 75.669 -224.068 PRESSAVG: 38938500 -45.2182 -73.8713 -97.5716 -73.8713 59.9067 27.6086 -97.5716 27.6086 18.1935 GPRESSAVG: 38938500 -45.1785 -73.2305 -98.4514 -73.0283 61.3164 28.887 -97.6199 26.5002 17.1629 TIMING: 38938500 CPU: 2233.69, 0.00931842/step Wall: 2233.69, 0.00931842/step, 28.6321 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38938500 1912.5232 10467.0053 6891.9432 79.6815 -80949.7712 329.4424 0.0000 0.0000 24434.7897 -36834.3859 310.5205 -61269.1756 -36656.0493 311.5061 -399.1870 -364.9530 350418.4648 10.9607 11.1003 LDB: ============= START OF LOAD BALANCING ============== 2236.15 LDB: ============== END OF LOAD BALANCING =============== 2236.15 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2236.16 LDB: ============= START OF LOAD BALANCING ============== 2236.53 LDB: Largest compute 3083 load 0.039756 is 12.0% of average load 0.329961 LDB: Average compute 0.011226 is 3.4% of average load 0.329961 LDB: TIME 2236.53 LOAD: AVG 0.329961 MAX 0.362674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2236.54 LOAD: AVG 0.329961 MAX 0.362674 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2236.54 LOAD: AVG 0.329961 MAX 0.347506 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2236.54 LDB: =============== DONE WITH MIGRATION ================ 2236.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 38939000 -193.773 139.369 -194.1 139.369 -185.136 45.8863 -194.1 45.8863 36.1835 GPRESSURE: 38939000 -185.203 86.8767 -151.926 318.909 -163.117 15.8606 -158.8 60.7467 77.1839 PRESSAVG: 38939000 17.0499 -21.8193 -52.2547 -21.8193 -44.9481 21.1999 -52.2547 21.1999 6.63901 GPRESSAVG: 38939000 17.9052 -24.3046 -52.7844 -21.7145 -46.548 21.4768 -49.774 19.5594 8.24489 TIMING: 38939000 CPU: 2238.38, 0.00939068/step Wall: 2238.38, 0.00939068/step, 28.8529 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38939000 1904.0983 10309.4126 6905.4434 95.3442 -81394.7107 612.8601 0.0000 0.0000 24418.2990 -37149.2531 310.3109 -61567.5521 -36972.3783 310.9433 -114.2416 -90.3786 350063.5410 -7.0864 -6.7993 PRESSURE: 38939500 163.175 28.6428 49.3127 28.6428 16.5857 40.0424 49.3127 40.0424 626.065 GPRESSURE: 38939500 186.494 -27.503 -19.7486 -23.4194 -84.7937 131.935 98.7514 -116.486 796.75 PRESSAVG: 38939500 21.7009 3.06898 -4.69145 3.06898 -24.4874 -14.6618 -4.69145 -14.6618 9.34211 GPRESSAVG: 38939500 22.2086 6.87665 -4.22024 1.53216 -24.9295 -13.9749 -3.66175 -15.4257 9.62958 TIMING: 38939500 CPU: 2243.1, 0.00943096/step Wall: 2243.1, 0.00943096/step, 28.9753 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38939500 1880.0121 10378.1870 6896.7791 97.1704 -81283.4447 476.7178 0.0000 0.0000 24501.0036 -37053.5747 311.3619 -61554.5783 -36870.1575 310.6217 268.6087 299.4836 349451.4367 2.1852 2.3029 WRITING COORDINATES TO DCD FILE AT STEP 38940000 WRITING COORDINATES TO RESTART FILE AT STEP 38940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38940000 -394.506 -179.994 -223.805 -179.994 100.915 -148.961 -223.805 -148.961 -74.7899 GPRESSURE: 38940000 -369.922 -81.4634 -52.5464 -119.236 142.317 -296.942 -96.179 -204.893 -53.6306 PRESSAVG: 38940000 29.3436 -44.5388 -13.8206 -44.5388 -52.2713 53.1842 -13.8206 53.1842 -1.00557 GPRESSAVG: 38940000 31.6598 -44.768 -12.9025 -44.7563 -53.0425 53.6444 -14.9808 53.0411 0.233256 TIMING: 38940000 CPU: 2247.8, 0.00940221/step Wall: 2247.8, 0.00940221/step, 28.8857 hours remaining, 3775.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38940000 1893.1503 10403.2516 6865.8391 90.3300 -81435.9634 507.8635 0.0000 0.0000 24441.3295 -37234.1995 310.6036 -61675.5291 -37051.9103 310.2169 -122.7936 -93.7453 349661.9270 -7.9778 -7.0498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38940000 LDB: ============= START OF LOAD BALANCING ============== 2251.2 LDB: ============== END OF LOAD BALANCING =============== 2251.2 LDB: =============== DONE WITH MIGRATION ================ 2251.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2251.57 LDB: Largest compute 3084 load 0.040834 is 12.4% of average load 0.329520 LDB: Average compute 0.011244 is 3.4% of average load 0.329520 LDB: TIME 2251.57 LOAD: AVG 0.32952 MAX 0.355401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2251.58 LOAD: AVG 0.32952 MAX 0.355401 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2251.58 LOAD: AVG 0.32952 MAX 0.347352 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2251.58 LDB: =============== DONE WITH MIGRATION ================ 2251.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 38940500 -580.307 -154.959 -113.676 -154.959 -322.733 -383.263 -113.676 -383.263 -639.675 GPRESSURE: 38940500 -710.473 46.8765 -86.4016 -249.872 -218.733 -452.519 -266.764 -472.992 -568.379 PRESSAVG: 38940500 -3.81831 -30.0984 18.6018 -30.0984 16.9514 -35.5571 18.6018 -35.5571 -7.07496 GPRESSAVG: 38940500 -4.75147 -30.5215 17.4095 -28.9707 17.7222 -34.341 18.4721 -36.5862 -7.47633 TIMING: 38940500 CPU: 2252.51, 0.00942393/step Wall: 2252.51, 0.00942393/step, 28.9511 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38940500 1946.6254 10596.3766 6889.5608 95.4987 -81530.2030 469.8197 0.0000 0.0000 24504.0640 -37028.2579 311.4008 -61532.3219 -36842.2299 310.0010 -514.2384 -499.1949 349797.7751 2.0194 1.8315 PRESSURE: 38941000 -973.261 -334.748 -332.78 -334.748 71.0444 206.791 -332.78 206.791 -413.638 GPRESSURE: 38941000 -893.513 -403.487 -275.019 -96.3352 32.2179 87.6444 -276.622 20.7883 -403.989 PRESSAVG: 38941000 -20.9671 25.3581 15.4443 25.3581 23.0314 6.32771 15.4443 6.32771 49.0439 GPRESSAVG: 38941000 -22.8837 24.299 16.5983 23.5289 21.3694 8.33233 14.9927 7.46696 48.8937 TIMING: 38941000 CPU: 2257.2, 0.00937529/step Wall: 2257.2, 0.0093753/step, 28.8004 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38941000 1899.3729 10552.7099 6838.5268 88.1190 -81461.0115 351.0235 0.0000 0.0000 24517.9047 -37213.3547 311.5767 -61731.2594 -37024.0007 310.4228 -438.6183 -421.7616 349001.7362 17.0361 15.7932 PRESSURE: 38941500 -480.012 -114.969 -199.494 -114.969 459.545 -128.548 -199.494 -128.548 142.391 GPRESSURE: 38941500 -403.306 -88.9674 -296.62 -119.189 480.224 -30.868 -226.825 -39.1309 44.5524 PRESSAVG: 38941500 21.3142 -41.3384 -29.9615 -41.3384 29.9264 35.081 -29.9615 35.081 -19.6908 GPRESSAVG: 38941500 22.2959 -44.2943 -28.4676 -41.0169 29.8306 33.253 -30.684 35.4669 -19.1007 TIMING: 38941500 CPU: 2261.89, 0.00938466/step Wall: 2261.89, 0.00938466/step, 28.8279 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38941500 1929.4450 10515.7218 6912.1731 83.6377 -81692.1073 658.3129 0.0000 0.0000 24355.5144 -37237.3025 309.5130 -61592.8168 -37060.5206 310.0752 40.6414 40.4901 349550.4773 10.5166 11.0086 LDB: ============= START OF LOAD BALANCING ============== 2266.23 LDB: ============== END OF LOAD BALANCING =============== 2266.23 LDB: =============== DONE WITH MIGRATION ================ 2266.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2266.6 LDB: Largest compute 3083 load 0.041975 is 12.7% of average load 0.331392 LDB: Average compute 0.011317 is 3.4% of average load 0.331392 LDB: TIME 2266.61 LOAD: AVG 0.331392 MAX 0.356204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2266.61 LOAD: AVG 0.331392 MAX 0.356204 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2266.61 LOAD: AVG 0.331392 MAX 0.349234 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2266.61 LDB: =============== DONE WITH MIGRATION ================ 2266.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 38942000 63.1678 10.4196 -152.854 10.4196 -233.534 292.95 -152.854 292.95 200.145 GPRESSURE: 38942000 57.0606 7.01668 -241.396 -59.3554 -82.4629 190.417 -51.5232 335.321 72.3504 PRESSAVG: 38942000 -63.2638 -49.6516 -90.9238 -49.6516 -20.262 46.509 -90.9238 46.509 -1.17957 GPRESSAVG: 38942000 -62.2291 -48.1081 -91.2764 -49.4541 -17.9472 48.451 -92.6547 45.5381 -1.61551 TIMING: 38942000 CPU: 2266.59, 0.00938601/step Wall: 2266.59, 0.00938601/step, 28.8307 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38942000 1926.3456 10478.5118 6942.3733 94.2680 -81528.8825 424.4205 0.0000 0.0000 24566.3545 -37096.6088 312.1924 -61662.9633 -36922.0575 309.9584 9.9265 15.6494 349249.7311 -28.2351 -27.2639 PRESSURE: 38942500 44.6405 -5.99832 55.3195 -5.99832 -359.467 216.495 55.3195 216.495 94.6061 GPRESSURE: 38942500 -49.356 -84.0872 105.842 -32.4344 -266.885 222.04 192.013 174.594 152.846 PRESSAVG: 38942500 34.0527 -3.68231 16.9649 -3.68231 17.3526 39.369 16.9649 39.369 -2.97152 GPRESSAVG: 38942500 33.9746 -2.83548 15.3698 -3.2716 17.4467 38.1047 20.1006 41.6343 -2.59323 TIMING: 38942500 CPU: 2271.29, 0.00941197/step Wall: 2271.29, 0.00941197/step, 28.9091 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38942500 1993.3307 10405.6603 6935.4084 83.3696 -81658.3619 608.3911 0.0000 0.0000 24395.1340 -37237.0679 310.0165 -61632.2018 -37061.7055 310.0234 -73.4068 -54.4649 349469.7016 16.1446 16.2760 PRESSURE: 38943000 208.82 31.9572 248.085 31.9572 371.879 -71.4165 248.085 -71.4165 120.277 GPRESSURE: 38943000 253.303 -166.233 167.308 -33.5118 436.384 7.45327 72.9407 -211.239 82.3988 PRESSAVG: 38943000 -65.8755 -18.1523 16.6593 -18.1523 23.7635 74.0879 16.6593 74.0879 0.636875 GPRESSAVG: 38943000 -61.4799 -19.2421 17.527 -19.9331 22.2828 74.5302 15.7968 73.0153 -2.56445 TIMING: 38943000 CPU: 2275.96, 0.00933561/step Wall: 2275.96, 0.00933561/step, 28.6733 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38943000 1876.6476 10458.2018 6896.7087 69.2113 -81607.3717 665.7571 0.0000 0.0000 24378.1986 -37262.6467 309.8013 -61640.8453 -37082.6897 309.9945 233.6585 257.3618 349143.2163 -13.8251 -13.9205 LDB: ============= START OF LOAD BALANCING ============== 2281.24 LDB: ============== END OF LOAD BALANCING =============== 2281.24 LDB: =============== DONE WITH MIGRATION ================ 2281.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2281.61 LDB: Largest compute 798 load 0.043178 is 13.1% of average load 0.328612 LDB: Average compute 0.011237 is 3.4% of average load 0.328612 LDB: TIME 2281.61 LOAD: AVG 0.328612 MAX 0.360301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2281.62 LOAD: AVG 0.328612 MAX 0.360301 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2281.62 LOAD: AVG 0.328612 MAX 0.346413 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2281.62 LDB: =============== DONE WITH MIGRATION ================ 2281.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 38943500 -46.7345 -153.398 -50.4315 -153.398 -15.2602 -48.2099 -50.4315 -48.2099 -528.909 GPRESSURE: 38943500 16.0738 -60.0762 -154.476 -146.348 -50.1268 -110.898 36.0872 -135.881 -511.034 PRESSAVG: 38943500 5.31805 -31.6336 32.0475 -31.6336 -12.0625 24.5052 32.0475 24.5052 -30.6533 GPRESSAVG: 38943500 3.08897 -29.993 32.2557 -31.1591 -10.3821 24.2985 32.5372 24.2178 -28.4823 TIMING: 38943500 CPU: 2280.66, 0.00939637/step Wall: 2280.66, 0.00939637/step, 28.8586 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38943500 1881.9038 10334.1959 6904.7344 75.6936 -81557.3026 643.8621 0.0000 0.0000 24572.9441 -37143.9687 312.2762 -61716.9128 -36959.6853 309.4426 -196.9681 -181.6957 349926.4161 -12.4659 -11.9252 PRESSURE: 38944000 248.749 90.2253 -142.379 90.2253 -27.2065 -189.101 -142.379 -189.101 -290.686 GPRESSURE: 38944000 415.505 271.864 -67.6302 70.9885 -159.808 -264.912 -325.003 -121.907 -292.332 PRESSAVG: 38944000 66.863 -106.211 38.9419 -106.211 -31.4932 -46.6887 38.9419 -46.6887 -15.9326 GPRESSAVG: 38944000 67.5033 -106.811 38.7105 -107.341 -32.1106 -48.2632 39.1037 -45.7332 -16.8787 TIMING: 38944000 CPU: 2285.34, 0.00937178/step Wall: 2285.34, 0.00937178/step, 28.7818 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38944000 1904.5243 10371.0603 6892.6454 86.0790 -81533.5695 639.3449 0.0000 0.0000 24224.9962 -37414.9193 307.8544 -61639.9155 -37239.5460 309.1030 -23.0476 -12.2119 348840.6094 6.4791 6.1713 PRESSURE: 38944500 -722.839 -167.889 88.8262 -167.889 -327.855 -110.329 88.8262 -110.329 414.954 GPRESSURE: 38944500 -610.604 -92.8448 155.611 -107.092 -370.065 -211.017 -44.0403 -4.02484 406.911 PRESSAVG: 38944500 1.6104 -56.7515 -63.4517 -56.7515 -6.35547 -35.2555 -63.4517 -35.2555 0.711365 GPRESSAVG: 38944500 0.150839 -57.4569 -63.5289 -54.34 -5.9196 -31.6068 -62.206 -36.9104 2.89507 TIMING: 38944500 CPU: 2290.03, 0.00938088/step Wall: 2290.03, 0.00938088/step, 28.8084 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38944500 1865.2234 10371.6480 6932.9257 101.8900 -81451.3606 587.9542 0.0000 0.0000 24138.7064 -37453.0129 306.7578 -61591.7193 -37271.4355 308.4096 -211.9134 -191.2529 351141.6231 -1.3446 -0.9579 LDB: ============= START OF LOAD BALANCING ============== 2296.28 LDB: ============== END OF LOAD BALANCING =============== 2296.28 LDB: =============== DONE WITH MIGRATION ================ 2296.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2296.66 LDB: Largest compute 3083 load 0.043957 is 13.3% of average load 0.331200 LDB: Average compute 0.011263 is 3.4% of average load 0.331200 LDB: TIME 2296.66 LOAD: AVG 0.3312 MAX 0.358747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2296.66 LOAD: AVG 0.3312 MAX 0.358747 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2296.66 LOAD: AVG 0.3312 MAX 0.349152 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2296.67 LDB: =============== DONE WITH MIGRATION ================ 2296.67 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38945000 WRITING COORDINATES TO RESTART FILE AT STEP 38945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38945000 333.559 -83.5154 -126.342 -83.5154 -131.195 -228.154 -126.342 -228.154 78.3379 GPRESSURE: 38945000 263.684 7.2067 -172.079 -93.0602 -165.171 -55.6398 -178.596 -303.239 221.552 PRESSAVG: 38945000 -13.6297 -33.3 1.3691 -33.3 -27.7571 -15.8592 1.36911 -15.8592 23.6069 GPRESSAVG: 38945000 -13.3033 -31.8529 1.47768 -33.872 -28.4351 -16.5211 2.00157 -15.0547 23.7727 TIMING: 38945000 CPU: 2294.78, 0.00949392/step Wall: 2294.78, 0.00949392/step, 29.1542 hours remaining, 3775.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38945000 1869.1985 10350.1448 6944.0859 83.7445 -81432.3815 451.3976 0.0000 0.0000 24383.1688 -37350.6414 309.8645 -61733.8101 -37172.0975 308.9798 93.5673 106.6882 348726.8910 -5.9266 -5.9886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38945000 PRESSURE: 38945500 -371.2 -121.797 362.142 -121.797 -818.285 -63.1906 362.142 -63.1906 327.697 GPRESSURE: 38945500 -317.945 -175.696 405.428 -93.5411 -710.277 -101.819 127.44 -68.7207 205.787 PRESSAVG: 38945500 24.2459 -48.1007 20.446 -48.1007 -30.6638 -5.93584 20.446 -5.93584 19.6547 GPRESSAVG: 38945500 23.6474 -47.346 19.673 -49.1868 -29.8875 -6.80872 19.0426 -5.17754 19.5081 TIMING: 38945500 CPU: 2299.5, 0.0094365/step Wall: 2299.5, 0.0094365/step, 28.9766 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38945500 1858.9673 10360.3206 6907.0222 93.0629 -81341.7550 416.1836 0.0000 0.0000 24503.1416 -37203.0568 311.3891 -61706.1984 -37019.1231 309.7391 -287.2628 -274.1448 349187.7299 4.4123 4.4227 PRESSURE: 38946000 -61.071 -384.276 70.5711 -384.276 -225.323 -217.752 70.5711 -217.752 -126.974 GPRESSURE: 38946000 31.5598 -232.387 -4.55184 -364.622 -176.522 -208.395 -9.21843 -74.5998 -204.907 PRESSAVG: 38946000 21.543 16.1361 7.74244 16.1361 -26.6218 4.10988 7.74244 4.10988 3.49162 GPRESSAVG: 38946000 23.3856 16.0301 5.06687 17.1344 -27.2901 6.72244 8.6771 3.43576 0.9119 TIMING: 38946000 CPU: 2304.16, 0.00931676/step Wall: 2304.16, 0.00931676/step, 28.6076 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38946000 1896.7390 10400.0331 6888.5840 92.7427 -81614.9320 792.5339 0.0000 0.0000 24389.6880 -37154.6113 309.9473 -61544.2993 -36970.9343 309.4687 -137.7892 -116.6229 350335.5596 -0.5291 -0.9975 PRESSURE: 38946500 -92.7321 -320.159 -199.012 -320.159 350.67 -225.711 -199.012 -225.711 181.236 GPRESSURE: 38946500 149.288 -126.533 -103.996 -350.283 308.747 -206.976 -321.367 -88.9098 32.2721 PRESSAVG: 38946500 -59.6647 -30.1976 -57.3316 -30.1976 44.0832 -30.1424 -57.3316 -30.1424 1.86662 GPRESSAVG: 38946500 -60.6118 -28.8037 -58.0632 -30.0498 44.147 -30.4905 -58.0821 -29.5727 2.47216 TIMING: 38946500 CPU: 2308.83, 0.00935207/step Wall: 2308.83, 0.00935207/step, 28.7147 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38946500 1942.5442 10362.6432 6885.7299 83.8909 -81717.2897 785.7226 0.0000 0.0000 24389.9870 -37266.7719 309.9511 -61656.7589 -37083.8591 309.7475 146.3911 163.4355 350760.1650 -4.5716 -4.6642 LDB: ============= START OF LOAD BALANCING ============== 2311.3 LDB: ============== END OF LOAD BALANCING =============== 2311.3 LDB: =============== DONE WITH MIGRATION ================ 2311.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2311.67 LDB: Largest compute 1074 load 0.042972 is 13.0% of average load 0.329894 LDB: Average compute 0.011232 is 3.4% of average load 0.329894 LDB: TIME 2311.68 LOAD: AVG 0.329894 MAX 0.358748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2311.68 LOAD: AVG 0.329894 MAX 0.358748 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2311.68 LOAD: AVG 0.329894 MAX 0.347588 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2311.68 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2311.69 PRESSURE: 38947000 676.51 -297.334 -240.999 -297.334 -300.224 -27.0403 -240.999 -27.0403 -276.312 GPRESSURE: 38947000 604.226 -206.547 -235.936 -481.177 -181.362 -52.1187 -143.544 -34.9732 -196.952 PRESSAVG: 38947000 -12.5452 -11.5302 -6.15203 -11.5302 -104.875 36.0752 -6.15203 36.0752 14.2776 GPRESSAVG: 38947000 -12.5275 -12.4946 -5.66607 -10.21 -106.788 38.691 -4.28992 36.5213 14.1286 TIMING: 38947000 CPU: 2313.52, 0.00936215/step Wall: 2313.52, 0.00936215/step, 28.7444 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38947000 1915.0188 10369.8764 6931.6619 77.9457 -81581.6205 598.8727 0.0000 0.0000 24294.4234 -37393.8216 308.7367 -61688.2450 -37206.4808 308.8401 33.3249 75.3039 348938.4445 -34.3809 -35.0623 PRESSURE: 38947500 -425.057 -12.1451 -169.805 -12.1451 -96.4553 -57.0889 -169.805 -57.0889 103.343 GPRESSURE: 38947500 -345.478 251.275 -106.455 103.18 -105.799 -65.8598 -35.3678 -126.164 68.456 PRESSAVG: 38947500 8.79837 47.1301 11.8698 47.1301 -32.3232 -13.5073 11.8698 -13.5073 -3.69799 GPRESSAVG: 38947500 8.4622 49.1039 13.5765 47.7415 -31.4169 -13.2067 9.68162 -15.5762 -4.24548 TIMING: 38947500 CPU: 2318.23, 0.00942964/step Wall: 2318.23, 0.00942964/step, 28.9503 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38947500 1906.0388 10387.3186 6914.5235 76.4831 -81657.5516 623.7048 0.0000 0.0000 24402.0845 -37347.3983 310.1049 -61749.4829 -37161.3277 308.7138 -139.3897 -127.6070 349383.2949 -9.0743 -9.0667 PRESSURE: 38948000 -222.076 55.6938 34.6358 55.6938 -102.215 -356.036 34.6358 -356.036 -643.807 GPRESSURE: 38948000 -186.352 79.4373 20.8427 30.2479 -80.5643 -432.955 -3.8901 -173.811 -620.117 PRESSAVG: 38948000 8.53023 35.3547 -29.2108 35.3547 -9.74019 9.12476 -29.2108 9.12476 5.50836 GPRESSAVG: 38948000 6.05103 34.7196 -30.309 34.7963 -9.19466 10.0092 -30.6114 10.9431 6.33287 TIMING: 38948000 CPU: 2322.95, 0.00943548/step Wall: 2322.95, 0.00943548/step, 28.9669 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38948000 1916.9219 10343.8736 6989.8771 95.0027 -81611.9914 563.6599 0.0000 0.0000 24282.5289 -37420.1274 308.5855 -61702.6563 -37247.2672 309.5589 -322.6992 -295.6779 349253.4630 1.4328 1.0631 LDB: ============= START OF LOAD BALANCING ============== 2326.35 LDB: ============== END OF LOAD BALANCING =============== 2326.35 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2326.36 LDB: ============= START OF LOAD BALANCING ============== 2326.74 LDB: Largest compute 1074 load 0.043149 is 13.0% of average load 0.331991 LDB: Average compute 0.011300 is 3.4% of average load 0.331991 LDB: TIME 2326.74 LOAD: AVG 0.331991 MAX 0.361924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2326.74 LOAD: AVG 0.331991 MAX 0.361924 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2326.75 LOAD: AVG 0.331991 MAX 0.35002 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2326.75 LDB: =============== DONE WITH MIGRATION ================ 2326.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 38948500 -319.198 358.689 88.1602 358.689 -690.85 -243.062 88.1602 -243.062 -87.2531 GPRESSURE: 38948500 -342.858 334.726 -81.6963 336.09 -659.319 -212.553 59.2339 -100.682 -9.32607 PRESSAVG: 38948500 -33.3927 -26.4148 -30.797 -26.4148 4.92075 -24.5801 -30.797 -24.5801 -8.49079 GPRESSAVG: 38948500 -32.5785 -27.6203 -31.2426 -26.7668 6.67896 -25.0839 -30.9761 -23.1566 -8.48793 TIMING: 38948500 CPU: 2327.66, 0.00942789/step Wall: 2327.66, 0.00942789/step, 28.9423 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38948500 1906.8687 10521.5941 6948.2692 97.4272 -81681.2558 578.1798 0.0000 0.0000 24233.0306 -37395.8862 307.9565 -61628.9167 -37223.4633 309.3947 -365.7669 -337.1677 349286.5379 -12.3209 -11.4625 PRESSURE: 38949000 191.365 -344.688 68.2032 -344.688 121.511 -289.126 68.2032 -289.126 -247.542 GPRESSURE: 38949000 69.0996 -283.928 -12.9606 -333.503 261.955 -241.081 -60.071 -281.369 -230.043 PRESSAVG: 38949000 -27.2586 -18.6255 -62.6399 -18.6255 3.96918 6.62299 -62.6399 6.62299 6.95738 GPRESSAVG: 38949000 -27.4547 -17.5823 -62.5133 -15.9787 2.52038 5.955 -64.0551 6.45563 6.86856 TIMING: 38949000 CPU: 2332.36, 0.0093987/step Wall: 2332.36, 0.0093987/step, 28.8514 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38949000 1882.0458 10428.5237 6877.9737 84.4454 -81474.9508 656.9796 0.0000 0.0000 24406.1384 -37138.8442 310.1564 -61544.9826 -36961.0857 309.1127 21.7778 33.6708 350002.9084 -5.4440 -6.0219 PRESSURE: 38949500 -220.931 -478.645 -2.86189 -478.645 -18.0845 14.5206 -2.86189 14.5206 253.195 GPRESSURE: 38949500 -77.5604 -402.851 14.6062 -277.172 25.6265 -3.50717 -147.224 96.2789 73.8256 PRESSAVG: 38949500 -7.84979 -24.1889 -32.2504 -24.1889 22.489 33.8868 -32.2504 33.8868 -26.2559 GPRESSAVG: 38949500 -6.52075 -24.6494 -32.0064 -24.1722 23.7358 34.5062 -34.8779 33.5123 -27.0861 TIMING: 38949500 CPU: 2337.07, 0.00941166/step Wall: 2337.07, 0.00941166/step, 28.8899 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38949500 1940.4255 10445.8509 6972.4558 99.3489 -81805.6408 669.8410 0.0000 0.0000 24704.3873 -36973.3315 313.9466 -61677.7188 -36795.3961 310.9920 4.7264 7.2972 349437.8240 -3.8722 -3.2904 LDB: ============= START OF LOAD BALANCING ============== 2341.44 LDB: ============== END OF LOAD BALANCING =============== 2341.44 LDB: =============== DONE WITH MIGRATION ================ 2341.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2341.82 LDB: Largest compute 1884 load 0.040906 is 12.5% of average load 0.328534 LDB: Average compute 0.011214 is 3.4% of average load 0.328534 LDB: TIME 2341.82 LOAD: AVG 0.328534 MAX 0.358465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2341.83 LOAD: AVG 0.328534 MAX 0.358465 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2341.83 LOAD: AVG 0.328534 MAX 0.346158 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2341.83 LDB: =============== DONE WITH MIGRATION ================ 2341.84 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38950000 WRITING COORDINATES TO RESTART FILE AT STEP 38950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38950000 -526.731 -159.624 -311.42 -159.624 22.4288 422.785 -311.42 422.785 -68.0631 GPRESSURE: 38950000 -421.701 -33.9722 -559.467 -177.642 -123.989 448.34 -155.807 108.144 47.3427 PRESSAVG: 38950000 13.2113 24.4711 6.78999 24.4711 3.75366 18.7595 6.78999 18.7595 -11.2454 GPRESSAVG: 38950000 11.5367 24.4712 5.60991 25.6603 2.84243 18.9342 5.42304 20.0339 -11.1157 TIMING: 38950000 CPU: 2341.82, 0.00951241/step Wall: 2341.82, 0.00951241/step, 29.1978 hours remaining, 3775.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38950000 1894.8317 10523.7759 6944.6318 96.3796 -81641.1701 565.4839 0.0000 0.0000 24619.0577 -36997.0094 312.8622 -61616.0671 -36806.7125 311.8911 -190.7884 -166.1156 351051.6854 1.9065 1.0878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38950000 PRESSURE: 38950500 249.647 -76.8014 -230.387 -76.8014 -48.7483 -56.7922 -230.387 -56.7922 -402.842 GPRESSURE: 38950500 298.797 -140.064 -145.537 -135.811 -31.8691 -126.287 -169.06 -41.7711 -391.876 PRESSAVG: 38950500 -16.2067 12.5859 -64.6019 12.5859 31.4112 -11.6715 -64.6019 -11.6715 -35.2556 GPRESSAVG: 38950500 -15.2268 12.1516 -65.0597 12.6401 31.2418 -12.8963 -65.6615 -12.4431 -35.5449 TIMING: 38950500 CPU: 2346.53, 0.00941242/step Wall: 2346.53, 0.00941242/step, 28.8896 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38950500 1925.0422 10484.3999 7009.6114 77.7251 -81514.8877 800.6687 0.0000 0.0000 24285.5716 -36931.8688 308.6242 -61217.4404 -36745.8922 311.4136 -67.3145 -41.6496 351793.7372 -6.6837 -6.5100 PRESSURE: 38951000 -515.515 11.0383 -36.8434 11.0383 -170.852 -476.679 -36.8434 -476.679 -859.537 GPRESSURE: 38951000 -319.357 -60.4601 74.6303 122.504 -346.787 -471.064 42.075 -332.316 -778.834 PRESSAVG: 38951000 41.5487 -46.9074 -45.9353 -46.9074 -26.7032 27.8497 -45.9353 27.8497 -34.7624 GPRESSAVG: 38951000 41.4857 -46.5649 -47.9302 -45.3464 -27.0809 25.8989 -44.0427 27.1251 -34.3465 TIMING: 38951000 CPU: 2351.22, 0.0093759/step Wall: 2351.22, 0.0093759/step, 28.7762 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38951000 1899.0436 10474.9503 6985.9205 79.2188 -81482.8672 451.2915 0.0000 0.0000 24352.1842 -37240.2585 309.4707 -61592.4427 -37072.5363 310.8202 -515.3014 -481.6595 351921.7490 -6.6390 -6.6472 LDB: ============= START OF LOAD BALANCING ============== 2356.48 LDB: ============== END OF LOAD BALANCING =============== 2356.49 LDB: =============== DONE WITH MIGRATION ================ 2356.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2356.86 LDB: Largest compute 1030 load 0.042479 is 12.9% of average load 0.328594 LDB: Average compute 0.011204 is 3.4% of average load 0.328594 LDB: TIME 2356.87 LOAD: AVG 0.328594 MAX 0.361704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2356.87 LOAD: AVG 0.328594 MAX 0.361704 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2356.87 LOAD: AVG 0.328594 MAX 0.346025 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2356.87 LDB: =============== DONE WITH MIGRATION ================ 2356.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 38951500 -118.16 178.499 -14.4787 178.499 -821.056 14.161 -14.4787 14.161 636.876 GPRESSURE: 38951500 -3.21256 262.57 63.0987 163.346 -964.416 -68.5115 -67.3288 -6.7807 753.304 PRESSAVG: 38951500 -10.028 -12.6239 -28.2107 -12.6239 29.3346 -31.3462 -28.2107 -31.3462 -0.791869 GPRESSAVG: 38951500 -9.89575 -12.5433 -24.412 -11.5004 28.7728 -27.9083 -29.4896 -32.5577 -0.840651 TIMING: 38951500 CPU: 2355.9, 0.00936628/step Wall: 2355.9, 0.00936629/step, 28.7454 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38951500 1913.4483 10420.0092 6872.2633 93.1362 -81434.7098 615.3845 0.0000 0.0000 24713.7674 -36806.7008 314.0658 -61520.4682 -36628.5538 310.1988 -100.7803 -71.4415 350542.1013 6.1716 6.0121 PRESSURE: 38952000 524.904 121.395 -311.596 121.395 866.928 127.941 -311.596 127.941 276.48 GPRESSURE: 38952000 624.133 127.738 -501.941 -54.0382 853.344 -6.18881 -159.875 320.533 190.77 PRESSAVG: 38952000 68.6052 -11.4064 -60.7871 -11.4064 -42.8015 19.5168 -60.7871 19.5168 12.5187 GPRESSAVG: 38952000 70.1895 -11.8911 -63.0094 -14.3692 -43.2969 18.0118 -61.6118 18.2214 12.4593 TIMING: 38952000 CPU: 2360.54, 0.00928526/step Wall: 2360.54, 0.00928526/step, 28.4954 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38952000 1853.5808 10419.2399 6902.7529 81.3732 -81960.4409 1021.6618 0.0000 0.0000 24586.2785 -37095.5540 312.4456 -61681.8325 -36914.7767 310.5073 556.1039 556.0824 349429.1931 12.7741 13.1173 PRESSURE: 38952500 69.6872 -418.572 -23.411 -418.572 174.217 269.883 -23.411 269.883 -450.983 GPRESSURE: 38952500 204.736 -405.813 19.7161 -425.233 31.1154 292.485 -45.5443 371.73 -464.574 PRESSAVG: 38952500 10.28 54.7207 -23.2457 54.7207 -45.0326 29.4075 -23.2457 29.4075 -1.41483 GPRESSAVG: 38952500 11.2653 53.1069 -22.0674 56.3398 -43.8459 30.6501 -23.1405 28.8938 0.328814 TIMING: 38952500 CPU: 2365.21, 0.00933936/step Wall: 2365.21, 0.00933936/step, 28.6602 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38952500 1875.0284 10395.5246 6926.5354 90.8788 -81618.6074 701.3211 0.0000 0.0000 24359.4626 -37269.8564 309.5632 -61629.3191 -37092.0788 309.9538 -69.0263 -76.2411 351169.4884 -12.0558 -10.7506 LDB: ============= START OF LOAD BALANCING ============== 2371.43 LDB: ============== END OF LOAD BALANCING =============== 2371.43 LDB: =============== DONE WITH MIGRATION ================ 2371.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2371.8 LDB: Largest compute 3083 load 0.044670 is 13.6% of average load 0.329153 LDB: Average compute 0.011209 is 3.4% of average load 0.329153 LDB: TIME 2371.81 LOAD: AVG 0.329153 MAX 0.361201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2371.81 LOAD: AVG 0.329153 MAX 0.361201 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2371.81 LOAD: AVG 0.329153 MAX 0.346812 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2371.81 LDB: =============== DONE WITH MIGRATION ================ 2371.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 38953000 234.231 -243.205 98.3541 -243.205 -192.142 125.222 98.3541 125.222 284.711 GPRESSURE: 38953000 231.838 -220.464 23.7106 -329.935 -51.8655 64.3515 -147.983 -34.6676 213.457 PRESSAVG: 38953000 44.377 3.74991 28.5092 3.74991 -20.8139 6.98562 28.5092 6.98562 9.26913 GPRESSAVG: 38953000 43.3956 5.92003 29.7819 1.40782 -21.96 8.31476 29.0897 6.23559 8.58252 TIMING: 38953000 CPU: 2369.91, 0.00940051/step Wall: 2369.91, 0.00940051/step, 28.8465 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38953000 1911.8041 10303.2259 6902.1097 99.9046 -81492.2938 683.5531 0.0000 0.0000 24456.0654 -37135.6310 310.7909 -61591.6964 -36945.3052 308.8528 108.9333 131.1431 350908.7545 10.9441 10.0060 PRESSURE: 38953500 95.6132 38.9549 -373.449 38.9549 246.319 -63.4952 -373.449 -63.4952 251.975 GPRESSURE: 38953500 75.2707 57.8346 -320.162 18.2375 315.446 36.6646 -410.734 -298.693 296.854 PRESSAVG: 38953500 -0.245492 -2.60422 13.6011 -2.60422 -7.19178 -34.6219 13.6011 -34.6219 16.2022 GPRESSAVG: 38953500 1.47494 -3.90584 12.4856 -2.19995 -7.58085 -36.5772 15.1232 -31.3942 15.6745 TIMING: 38953500 CPU: 2374.56, 0.00928386/step Wall: 2374.56, 0.00928386/step, 28.4873 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38953500 1829.3555 10542.1223 6880.3833 89.9834 -81709.9662 867.9358 0.0000 0.0000 24347.1253 -37153.0606 309.4064 -61500.1859 -36975.3587 309.7067 197.9691 229.1905 351801.1948 2.9217 3.1895 PRESSURE: 38954000 344.764 -201.657 258.051 -201.657 -119.394 268.422 258.051 268.422 234.547 GPRESSURE: 38954000 310.951 -141.454 267.655 -180.343 -36.4924 382.744 224.841 243.015 241.2 PRESSAVG: 38954000 12.8401 36.471 -55.7716 36.471 -51.744 3.24535 -55.7716 3.24535 -8.25514 GPRESSAVG: 38954000 12.0439 34.1935 -54.995 33.8984 -52.9241 5.014 -57.2208 1.89374 -7.10694 TIMING: 38954000 CPU: 2379.24, 0.00936931/step Wall: 2379.24, 0.00936931/step, 28.7482 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38954000 1919.7471 10439.4363 6893.7928 89.1484 -81844.2762 839.3331 0.0000 0.0000 24580.2903 -37082.5281 312.3695 -61662.8184 -36898.2889 309.9144 153.3056 171.8864 350873.4460 -15.7197 -15.9957 PRESSURE: 38954500 10.3991 187.628 95.0089 187.628 449.35 523.556 95.0089 523.556 -17.6833 GPRESSURE: 38954500 -120.386 166.094 22.7529 150.725 550.329 527.786 367.018 529.798 88.787 PRESSAVG: 38954500 -27.9786 22.1587 1.08263 22.1587 -37.6127 15.9364 1.08263 15.9364 11.3045 GPRESSAVG: 38954500 -26.0916 24.9285 2.16943 23.3867 -37.9817 15.2103 2.80359 16.4465 11.3781 TIMING: 38954500 CPU: 2383.94, 0.00939492/step Wall: 2383.94, 0.00939492/step, 28.8254 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38954500 1915.7363 10505.1201 6949.9209 90.0837 -81227.5671 583.8167 0.0000 0.0000 24544.0885 -36638.8008 311.9095 -61182.8893 -36470.1972 310.4333 147.3552 172.9102 350983.1618 -18.0956 -17.5651 LDB: ============= START OF LOAD BALANCING ============== 2386.4 LDB: ============== END OF LOAD BALANCING =============== 2386.4 LDB: =============== DONE WITH MIGRATION ================ 2386.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2386.78 LDB: Largest compute 3083 load 0.044315 is 13.5% of average load 0.328942 LDB: Average compute 0.011237 is 3.4% of average load 0.328942 LDB: TIME 2386.78 LOAD: AVG 0.328942 MAX 0.360911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2386.78 LOAD: AVG 0.328942 MAX 0.360911 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2386.79 LOAD: AVG 0.328942 MAX 0.346747 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2386.79 LDB: =============== DONE WITH MIGRATION ================ 2386.79 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38955000 WRITING COORDINATES TO RESTART FILE AT STEP 38955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38955000 -153.355 -203.62 -535.385 -203.62 -61.3252 -99.0394 -535.385 -99.0394 -869.445 GPRESSURE: 38955000 -209.265 44.2101 -413.086 -180.143 -33.4447 -144.693 -500.284 -104.755 -753.906 PRESSAVG: 38955000 10.3835 16.3063 13.8218 16.3063 34.5699 4.95221 13.8218 4.95221 44.0007 GPRESSAVG: 38955000 10.7463 16.4246 14.965 17.1457 34.5455 6.45492 13.8405 4.8623 44.3331 TIMING: 38955000 CPU: 2388.65, 0.00943247/step Wall: 2388.65, 0.00943247/step, 28.9393 hours remaining, 3775.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38955000 1919.5212 10590.9667 6925.7968 88.5183 -81192.9236 551.3942 0.0000 0.0000 24553.7333 -36562.9931 312.0320 -61116.7264 -36380.6731 312.2723 -361.3749 -332.2054 350754.2553 29.6514 29.8750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38955000 PRESSURE: 38955500 -436.681 -112.452 52.3439 -112.452 -284.291 -50.4304 52.3439 -50.4304 -198.517 GPRESSURE: 38955500 -360.976 -2.99008 116.044 71.4006 -254.088 -113.779 136.964 -99.0407 -189.965 PRESSAVG: 38955500 -41.0928 -26.5516 -18.2607 -26.5516 34.5826 8.05019 -18.2607 8.05019 18.8481 GPRESSAVG: 38955500 -41.1138 -26.4812 -16.9912 -28.6842 32.7178 8.93025 -16.9695 9.59787 18.4313 TIMING: 38955500 CPU: 2393.33, 0.00934645/step Wall: 2393.33, 0.00934645/step, 28.6741 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38955500 1907.3873 10545.8695 6977.3842 112.8097 -81190.3876 465.9246 0.0000 0.0000 24451.3541 -36729.6583 310.7310 -61181.0123 -36548.6533 312.1478 -306.4966 -268.3426 351397.9195 4.1126 3.3451 PRESSURE: 38956000 25.2444 5.44604 101.263 5.44604 143.12 754.829 101.263 754.829 98.3959 GPRESSURE: 38956000 20.294 104.793 89.1855 56.084 124.345 747.061 234.094 710.369 214.601 PRESSAVG: 38956000 -60.3559 45.8288 28.3526 45.8288 -1.20976 23.3125 28.3526 23.3125 9.88031 GPRESSAVG: 38956000 -61.2794 46.637 28.826 45.8445 -1.4433 22.7064 26.6403 23.7669 10.6937 TIMING: 38956000 CPU: 2398.01, 0.00937212/step Wall: 2398.01, 0.00937212/step, 28.7516 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38956000 1896.6751 10391.3367 6937.3191 88.1026 -81394.4013 550.2496 0.0000 0.0000 24494.9577 -37035.7605 311.2851 -61530.7183 -36857.6307 311.5855 88.9200 119.7467 351174.8648 -17.2284 -17.3430 LDB: ============= START OF LOAD BALANCING ============== 2401.42 LDB: ============== END OF LOAD BALANCING =============== 2401.42 LDB: =============== DONE WITH MIGRATION ================ 2401.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2401.79 LDB: Largest compute 1316 load 0.042411 is 12.8% of average load 0.330532 LDB: Average compute 0.011247 is 3.4% of average load 0.330532 LDB: TIME 2401.79 LOAD: AVG 0.330532 MAX 0.353782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2401.8 LOAD: AVG 0.330532 MAX 0.353782 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2401.8 LOAD: AVG 0.330532 MAX 0.347699 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2401.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2401.8 PRESSURE: 38956500 292.855 84.4182 255.646 84.4182 -85.7403 -77.1911 255.646 -77.1911 96.4111 GPRESSURE: 38956500 353.481 117.653 271.32 119.468 -73.7309 -116.275 172.438 -97.474 30.5359 PRESSAVG: 38956500 0.612418 -20.8052 45.5835 -20.8052 4.21814 -21.7863 45.5835 -21.7863 10.4431 GPRESSAVG: 38956500 -1.8404 -22.3819 47.0098 -20.5634 2.40416 -22.5443 45.8593 -23.3389 8.65416 TIMING: 38956500 CPU: 2402.72, 0.00940803/step Wall: 2402.72, 0.00940803/step, 28.8604 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38956500 1913.7148 10476.3897 6961.0939 83.7910 -81499.0974 767.5870 0.0000 0.0000 24385.5719 -36910.9490 309.8950 -61296.5209 -36725.2168 310.4819 101.1752 103.4285 350965.0616 5.0912 3.0726 PRESSURE: 38957000 135.421 186.253 422.234 186.253 -68.8241 31.5468 422.234 31.5468 -90.1589 GPRESSURE: 38957000 104.132 140.042 305.156 201.249 -49.306 104.599 388.502 93.1117 -36.4496 PRESSAVG: 38957000 43.0389 -28.2717 34.4614 -28.2717 -56.0436 -0.262188 34.4614 -0.262188 -6.04791 GPRESSAVG: 38957000 43.4087 -29.0392 36.4354 -26.4538 -55.7844 0.0730342 34.2273 -0.867617 -7.7092 TIMING: 38957000 CPU: 2407.39, 0.00935072/step Wall: 2407.39, 0.00935072/step, 28.6833 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38957000 1946.6286 10473.5346 6969.3729 85.4815 -81730.3586 748.3357 0.0000 0.0000 24309.9378 -37197.0675 308.9339 -61507.0053 -37022.3513 309.9558 -7.8541 6.1255 349231.8029 -6.3509 -6.6950 PRESSURE: 38957500 206.965 168.572 109.529 168.572 -67.0608 100.176 109.529 100.176 -182.503 GPRESSURE: 38957500 229.084 3.77213 167.962 181.831 -64.4299 159.209 67.5962 9.85011 -228.355 PRESSAVG: 38957500 15.6121 -15.6079 65.2048 -15.6079 -33.6534 37.9644 65.2048 37.9644 -4.34218 GPRESSAVG: 38957500 15.8828 -17.9252 64.1285 -15.4245 -34.7856 35.6569 66.8986 36.2276 -3.01353 TIMING: 38957500 CPU: 2412.06, 0.00933889/step Wall: 2412.06, 0.00933889/step, 28.6458 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38957500 1950.4391 10462.4982 6973.8522 89.5890 -81363.8577 533.0859 0.0000 0.0000 24511.9058 -36842.4876 311.5005 -61354.3933 -36672.1425 310.4074 -14.1997 -21.2333 349264.5888 -7.4611 -7.3054 LDB: ============= START OF LOAD BALANCING ============== 2416.39 LDB: ============== END OF LOAD BALANCING =============== 2416.39 LDB: =============== DONE WITH MIGRATION ================ 2416.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2416.77 LDB: Largest compute 3020 load 0.043430 is 13.2% of average load 0.330062 LDB: Average compute 0.011264 is 3.4% of average load 0.330062 LDB: TIME 2416.77 LOAD: AVG 0.330062 MAX 0.363279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2416.78 LOAD: AVG 0.330062 MAX 0.363279 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2416.78 LOAD: AVG 0.330062 MAX 0.348016 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2416.78 LDB: =============== DONE WITH MIGRATION ================ 2416.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 38958000 -121.633 -63.221 -299.128 -63.221 -123.676 -380.337 -299.128 -380.337 43.9587 GPRESSURE: 38958000 -69.9691 59.1836 -111.141 -175.325 -104.728 -267.527 -265.25 -107.709 80.5435 PRESSAVG: 38958000 8.06637 34.9792 20.341 34.9792 -12.8306 12.9324 20.341 12.9324 24.0096 GPRESSAVG: 38958000 9.84109 35.6945 21.021 35.2981 -12.8795 12.6783 21.0773 12.3497 23.7201 TIMING: 38958000 CPU: 2416.76, 0.00939279/step Wall: 2416.76, 0.00939279/step, 28.8098 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38958000 1886.0439 10370.2673 6945.1091 107.2331 -81382.3929 747.7933 0.0000 0.0000 24502.5836 -36823.3625 311.3820 -61325.9461 -36640.2071 310.8712 -67.1166 -31.3845 349585.6895 6.4151 6.8939 PRESSURE: 38958500 -171.1 -262.215 -123.762 -262.215 -776.859 -93.6379 -123.762 -93.6379 -64.3891 GPRESSURE: 38958500 -84.3501 -263.701 -318.661 -246.915 -829.845 -106.212 -20.4825 91.5451 -27.4589 PRESSAVG: 38958500 7.02854 0.686713 7.39873 0.686713 -8.6583 9.37003 7.39873 9.37003 14.4946 GPRESSAVG: 38958500 8.04455 1.09405 8.18734 -0.82018 -6.94764 8.54418 6.4278 8.61288 13.2518 TIMING: 38958500 CPU: 2421.43, 0.00934068/step Wall: 2421.43, 0.00934068/step, 28.6487 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38958500 1941.1510 10466.7842 7029.7383 98.7927 -81579.6158 543.7036 0.0000 0.0000 24282.0027 -37217.4433 308.5789 -61499.4460 -37046.2185 310.2893 -337.4494 -313.8847 349194.9020 4.2883 4.7829 PRESSURE: 38959000 477.071 -386.386 179.391 -386.386 226.737 -76.3419 179.391 -76.3419 -60.2138 GPRESSURE: 38959000 457.771 -183.689 130.498 -337.95 269.579 -70.8669 161.611 115.472 59.017 PRESSAVG: 38959000 12.2287 -11.5534 -14.4123 -11.5534 -39.637 29.7625 -14.4123 29.7625 23.7958 GPRESSAVG: 38959000 12.8706 -10.6926 -15.168 -11.0591 -39.28 31.3115 -14.859 31.0994 24.0234 TIMING: 38959000 CPU: 2426.12, 0.00937499/step Wall: 2426.12, 0.00937499/step, 28.7526 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38959000 1827.2781 10421.5320 6922.5781 83.2304 -81648.1819 637.4381 0.0000 0.0000 24474.9004 -37281.2248 311.0302 -61756.1252 -37093.3773 309.1347 214.5316 262.1222 348267.7747 -1.2042 -0.7953 LDB: ============= START OF LOAD BALANCING ============== 2431.39 LDB: ============== END OF LOAD BALANCING =============== 2431.39 LDB: =============== DONE WITH MIGRATION ================ 2431.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2431.76 LDB: Largest compute 1118 load 0.041698 is 12.7% of average load 0.328646 LDB: Average compute 0.011236 is 3.4% of average load 0.328646 LDB: TIME 2431.77 LOAD: AVG 0.328646 MAX 0.357119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2431.77 LOAD: AVG 0.328646 MAX 0.357119 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2431.77 LOAD: AVG 0.328646 MAX 0.346493 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2431.78 LDB: =============== DONE WITH MIGRATION ================ 2431.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 38959500 180.341 82.4027 440.431 82.4027 499.638 54.2526 440.431 54.2526 844.874 GPRESSURE: 38959500 258.556 54.4999 279.753 149.857 461.845 39.4437 471.07 -232.691 840.666 PRESSAVG: 38959500 -50.2985 -20.4104 46.5574 -20.4104 31.1221 -15.6422 46.5574 -15.6422 28.6153 GPRESSAVG: 38959500 -50.5229 -22.8188 47.391 -19.7975 31.0947 -15.9841 47.2419 -17.0628 27.8965 TIMING: 38959500 CPU: 2430.81, 0.00938605/step Wall: 2430.81, 0.00938605/step, 28.7852 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38959500 1970.0422 10483.2063 6934.3729 90.6848 -81455.9066 531.9028 0.0000 0.0000 24304.7643 -37140.9333 308.8681 -61445.6976 -36965.3302 309.9605 508.2846 520.3558 349517.6117 3.1463 2.8228 WRITING COORDINATES TO DCD FILE AT STEP 38960000 WRITING COORDINATES TO RESTART FILE AT STEP 38960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38960000 66.8673 -93.8437 367.261 -93.8437 57.6809 -103.325 367.261 -103.325 -44.5019 GPRESSURE: 38960000 296.586 -67.8102 492.905 -52.5809 -57.6494 20.8613 307.474 -83.5869 -75.0205 PRESSAVG: 38960000 36.667 23.9356 12.5581 23.9356 13.4319 -0.311802 12.5581 -0.311802 -9.0553 GPRESSAVG: 38960000 36.8249 25.1933 11.0712 24.9483 13.636 -0.428291 10.7357 -0.472545 -9.40406 TIMING: 38960000 CPU: 2435.5, 0.0093846/step Wall: 2435.5, 0.0093846/step, 28.7794 hours remaining, 3775.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38960000 1870.4183 10361.8783 6972.0209 89.7935 -81516.2161 739.5501 0.0000 0.0000 24442.2833 -37040.2717 310.6157 -61482.5549 -36860.7289 310.2031 26.6821 54.6388 350011.0732 13.6812 13.6856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38960000 PRESSURE: 38960500 -429.822 50.1251 60.1465 50.1251 -323.286 -110.417 60.1465 -110.417 -191.88 GPRESSURE: 38960500 -325.917 183.392 -34.9376 57.3772 -300.699 -28.8725 -113.599 -116.961 -255.31 PRESSAVG: 38960500 -41.9591 -29.2156 -14.0279 -29.2156 -1.12993 -44.9557 -14.0279 -44.9557 11.9031 GPRESSAVG: 38960500 -43.3846 -27.6044 -15.3411 -28.524 -0.428216 -46.0018 -11.608 -45.4429 12.6726 TIMING: 38960500 CPU: 2440.23, 0.0094524/step Wall: 2440.23, 0.0094524/step, 28.986 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38960500 1851.1075 10531.6275 6935.3631 92.3918 -81466.9282 538.3369 0.0000 0.0000 24360.7659 -37157.3357 309.5798 -61518.1015 -36976.0886 309.6232 -314.9961 -293.9757 351476.2123 -10.3953 -10.3801 LDB: ============= START OF LOAD BALANCING ============== 2446.45 LDB: ============== END OF LOAD BALANCING =============== 2446.45 LDB: =============== DONE WITH MIGRATION ================ 2446.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2446.84 LDB: Largest compute 282 load 0.040298 is 12.2% of average load 0.329300 LDB: Average compute 0.011252 is 3.4% of average load 0.329300 LDB: TIME 2446.84 LOAD: AVG 0.3293 MAX 0.359779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2446.84 LOAD: AVG 0.3293 MAX 0.359779 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2446.85 LOAD: AVG 0.3293 MAX 0.346838 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2446.85 LDB: =============== DONE WITH MIGRATION ================ 2446.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 38961000 -491.264 121.553 -63.5969 121.553 187.175 206.997 -63.5969 206.997 -36.2921 GPRESSURE: 38961000 -398.66 -0.789406 -113.786 253.126 8.70603 297.213 -2.91872 72.4385 72.4767 PRESSAVG: 38961000 -27.4012 -65.4448 -54.6153 -65.4448 -20.6509 6.13633 -54.6153 6.13633 -20.194 GPRESSAVG: 38961000 -28.1045 -67.9337 -54.3976 -63.9618 -22.4508 6.97792 -53.7344 6.10559 -19.5666 TIMING: 38961000 CPU: 2444.95, 0.00943888/step Wall: 2444.95, 0.00943887/step, 28.9433 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38961000 1816.6957 10353.0605 6939.2347 90.4701 -81539.3177 645.8790 0.0000 0.0000 24398.9155 -37295.0622 310.0646 -61693.9777 -37114.0335 308.8603 -113.4603 -105.8257 350009.9119 -22.7487 -23.3740 PRESSURE: 38961500 -149.522 -64.2847 189.131 -64.2847 -338.065 5.08286 189.131 5.08286 84.6821 GPRESSURE: 38961500 -111.709 16.2337 151.241 -72.047 -279.815 170.053 67.9115 -47.0901 133.304 PRESSAVG: 38961500 -5.44735 -6.82883 -4.67393 -6.82883 -14.0526 -20.9038 -4.67393 -20.9038 -19.0591 GPRESSAVG: 38961500 -6.33559 -6.02727 -5.58038 -7.60785 -14.0257 -18.6756 -3.7765 -21.4853 -15.9248 TIMING: 38961500 CPU: 2449.61, 0.00932798/step Wall: 2449.61, 0.00932798/step, 28.6019 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38961500 1917.4597 10459.5024 6960.3709 86.8696 -81414.9876 814.6815 0.0000 0.0000 24242.8575 -36933.2461 308.0814 -61176.1036 -36765.1012 309.7808 -134.3014 -86.0733 351989.6386 -12.8530 -12.0954 PRESSURE: 38962000 324.973 175.296 11.3 175.296 191.951 336.308 11.3 336.308 -423.255 GPRESSURE: 38962000 264.898 403.416 -54.0925 355.021 218.25 336.739 70.1306 228.906 -371.932 PRESSAVG: 38962000 7.11238 -14.9567 -58.6736 -14.9567 -42.9971 35.9051 -58.6736 35.9051 13.3826 GPRESSAVG: 38962000 8.30993 -13.4838 -55.8628 -13.7974 -42.8739 36.6287 -56.9103 36.6058 13.5221 TIMING: 38962000 CPU: 2454.29, 0.0093667/step Wall: 2454.29, 0.0093667/step, 28.7194 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38962000 1880.8319 10561.9301 6922.0079 92.2410 -81034.5005 421.4900 0.0000 0.0000 24130.8823 -37025.1174 306.6584 -61155.9996 -36844.5363 309.1399 31.2228 37.0722 349994.0597 -7.5007 -7.0140 PRESSURE: 38962500 289.844 21.9608 -72.9967 21.9608 293.838 288.815 -72.9967 288.815 -107.305 GPRESSURE: 38962500 197.108 29.2552 -43.0459 151.86 262.936 251.839 -194.349 240.476 -29.7346 PRESSAVG: 38962500 21.3974 37.1205 -3.37753 37.1205 15.6586 -29.908 -3.37753 -29.908 5.94299 GPRESSAVG: 38962500 20.621 36.8849 -3.1534 39.8717 13.8829 -28.2489 -6.12348 -29.3946 6.78074 TIMING: 38962500 CPU: 2458.98, 0.00936637/step Wall: 2458.98, 0.00936636/step, 28.717 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38962500 1935.5739 10417.2909 6887.1992 85.3154 -81312.8152 769.2616 0.0000 0.0000 24315.8781 -36902.2960 309.0093 -61218.1742 -36725.9004 309.3626 158.7927 143.4364 351673.1173 14.3330 13.7615 LDB: ============= START OF LOAD BALANCING ============== 2461.44 LDB: ============== END OF LOAD BALANCING =============== 2461.44 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2461.44 LDB: ============= START OF LOAD BALANCING ============== 2461.82 LDB: Largest compute 1118 load 0.042948 is 13.1% of average load 0.328097 LDB: Average compute 0.011211 is 3.4% of average load 0.328097 LDB: TIME 2461.82 LOAD: AVG 0.328097 MAX 0.354701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2461.82 LOAD: AVG 0.328097 MAX 0.354701 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2461.82 LOAD: AVG 0.328097 MAX 0.345612 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2461.83 LDB: =============== DONE WITH MIGRATION ================ 2461.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 38963000 405.83 -291.324 179.548 -291.324 235.765 534.289 179.548 534.289 -12.9254 GPRESSURE: 38963000 388.162 -373.424 22.3901 -364.978 297.737 443.081 437.28 604.93 4.73611 PRESSAVG: 38963000 -7.92547 10.5513 11.8273 10.5513 20.5077 41.8942 11.8273 41.8942 -12.2798 GPRESSAVG: 38963000 -6.63467 9.78505 11.2895 10.6485 21.7232 40.0557 13.248 40.5669 -12.8955 TIMING: 38963000 CPU: 2463.65, 0.00934535/step Wall: 2463.65, 0.00934535/step, 28.6513 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38963000 1941.7076 10388.3056 6903.9633 87.0944 -81531.0941 691.7745 0.0000 0.0000 24481.4414 -37036.8073 311.1133 -61518.2487 -36868.0963 309.9865 209.5566 230.2118 349463.8515 0.1008 0.7310 PRESSURE: 38963500 -727.428 -178.462 85.9126 -178.462 100.522 127.896 85.9126 127.896 -55.2223 GPRESSURE: 38963500 -822.138 -224.877 83.9997 -145.035 159.535 168.896 33.1438 253.147 -9.73268 PRESSAVG: 38963500 -35.1594 -14.343 -61.47 -14.343 58.0157 89.1557 -61.47 89.1557 27.6401 GPRESSAVG: 38963500 -34.4386 -14.5682 -58.9015 -13.2129 59.8982 86.854 -60.7528 89.8933 28.0682 TIMING: 38963500 CPU: 2468.33, 0.0093629/step Wall: 2468.33, 0.0093629/step, 28.7038 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38963500 1887.9812 10510.7805 6894.2133 95.0695 -81243.8785 417.4133 0.0000 0.0000 24482.1235 -36956.2971 311.1220 -61438.4206 -36768.6282 310.7732 -227.3764 -224.1119 350243.8154 16.8321 17.8426 PRESSURE: 38964000 -579.013 246.949 226.537 246.949 -95.1157 -132.88 226.537 -132.88 -194.07 GPRESSURE: 38964000 -542.928 222.436 142.316 256.199 -41.1646 29.4884 185.888 -178.334 -203.752 PRESSAVG: 38964000 -66.7579 -16.9099 -21.4726 -16.9099 105.566 3.73635 -21.4726 3.73635 21.2117 GPRESSAVG: 38964000 -64.8895 -18.9161 -20.3524 -16.6079 104.504 4.72209 -20.7803 2.55649 20.1492 TIMING: 38964000 CPU: 2473.02, 0.00938553/step Wall: 2473.02, 0.00938552/step, 28.7718 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38964000 1954.4210 10479.6912 6909.5828 91.4069 -81132.2193 390.9298 0.0000 0.0000 24300.4610 -37005.7266 308.8134 -61306.1877 -36823.3995 309.7924 -289.3995 -262.6150 349648.8431 20.0065 19.9212 LDB: ============= START OF LOAD BALANCING ============== 2476.42 LDB: ============== END OF LOAD BALANCING =============== 2476.42 LDB: =============== DONE WITH MIGRATION ================ 2476.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2476.8 LDB: Largest compute 3083 load 0.042096 is 12.8% of average load 0.329264 LDB: Average compute 0.011238 is 3.4% of average load 0.329264 LDB: TIME 2476.8 LOAD: AVG 0.329264 MAX 0.354562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.39 MB LDB: TIME 2476.8 LOAD: AVG 0.329264 MAX 0.354562 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: TIME 2476.81 LOAD: AVG 0.329264 MAX 0.347105 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.39 MB LDB: ============== END OF LOAD BALANCING =============== 2476.81 LDB: =============== DONE WITH MIGRATION ================ 2476.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 38964500 600.36 139.054 81.6303 139.054 217.932 -210.283 81.6303 -210.283 473.812 GPRESSURE: 38964500 631.724 108.577 107.873 51.7724 348.223 -183.951 205.135 -129.662 448.362 PRESSAVG: 38964500 -62.7306 -21.4003 -36.3208 -21.4003 55.9036 29.3637 -36.3208 29.3637 18.437 GPRESSAVG: 38964500 -64.1921 -21.7538 -37.1074 -22.5191 56.5 32.0498 -36.687 29.0086 18.4599 TIMING: 38964500 CPU: 2477.72, 0.00938822/step Wall: 2477.72, 0.00938822/step, 28.7788 hours remaining, 3775.394531 MB of memory in use. ENERGY: 38964500 1902.5209 10340.3316 6904.6847 94.7319 -81542.2196 688.4863 0.0000 0.0000 24731.2297 -36880.2346 314.2877 -61611.4642 -36705.8684 310.1786 430.7012 476.1029 349106.2518 3.8700 3.5893 WRITING COORDINATES TO DCD FILE AT STEP 38965000 WRITING COORDINATES TO RESTART FILE AT STEP 38965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38965000 -95.0526 -267.053 278.94 -267.053 -136.523 -40.9148 278.94 -40.9148 525.368 GPRESSURE: 38965000 -43.225 -326.369 292.617 -207.687 -105.079 84.3659 394.774 -57.3663 500.02 PRESSAVG: 38965000 -0.606406 -7.13969 15.9342 -7.13969 27.4761 -19.6727 15.9342 -19.6727 8.58387 GPRESSAVG: 38965000 -1.69258 -6.65976 17.4058 -7.37403 26.8102 -19.3164 16.2851 -19.8904 10.5051 TIMING: 38965000 CPU: 2482.49, 0.00955326/step Wall: 2482.49, 0.00955326/step, 29.2834 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38965000 1864.8439 10358.5789 6934.9024 94.2415 -81376.1179 591.5823 0.0000 0.0000 24420.4025 -37111.5664 310.3377 -61531.9689 -36930.6861 309.7503 97.9308 117.2386 350331.5327 11.8178 11.8742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38965000 PRESSURE: 38965500 120.033 190.743 -66.6342 190.743 10.2396 58.9639 -66.6342 58.9639 -84.3281 GPRESSURE: 38965500 170.52 236.202 -66.5725 304.776 -0.611533 113.722 -14.637 64.5616 -15.7622 PRESSAVG: 38965500 -4.02647 32.1715 0.919842 32.1715 9.34033 15.2166 0.919842 15.2166 -2.3257 GPRESSAVG: 38965500 -2.57731 31.6866 1.46021 32.9317 7.39433 14.1123 -0.116181 17.0572 -4.6354 TIMING: 38965500 CPU: 2487.18, 0.00936165/step Wall: 2487.18, 0.00936165/step, 28.6948 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38965500 1931.6469 10479.5810 6914.1724 88.1886 -81625.8878 841.1735 0.0000 0.0000 24195.4976 -37175.6279 307.4795 -61371.1255 -36998.6485 308.9409 15.3148 51.3821 350111.3985 0.9961 0.0605 LDB: ============= START OF LOAD BALANCING ============== 2491.51 LDB: ============== END OF LOAD BALANCING =============== 2491.51 LDB: =============== DONE WITH MIGRATION ================ 2491.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2491.89 LDB: Largest compute 3083 load 0.041692 is 12.6% of average load 0.330111 LDB: Average compute 0.011263 is 3.4% of average load 0.330111 LDB: TIME 2491.89 LOAD: AVG 0.330111 MAX 0.36046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2491.89 LOAD: AVG 0.330111 MAX 0.36046 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2491.9 LOAD: AVG 0.330111 MAX 0.347958 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2491.9 LDB: =============== DONE WITH MIGRATION ================ 2491.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 38966000 -487.483 -158.045 -102.925 -158.045 223.085 -207.27 -102.925 -207.27 35.1374 GPRESSURE: 38966000 -329.113 -157.69 -158.308 -57.9496 105.195 -111.293 -29.9291 -6.52509 70.8289 PRESSAVG: 38966000 -48.2932 3.738 -51.6906 3.738 57.2028 43.684 -51.6906 43.684 12.3509 GPRESSAVG: 38966000 -46.4583 4.09947 -53.1276 4.10817 57.2422 43.2627 -50.017 43.6723 12.2016 TIMING: 38966000 CPU: 2491.86, 0.00936918/step Wall: 2491.86, 0.00936918/step, 28.7165 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38966000 1898.0048 10434.1840 6901.4636 84.2392 -81484.7128 694.0798 0.0000 0.0000 24309.4852 -37163.2562 308.9281 -61472.7414 -36983.8106 309.9300 -76.4201 -51.0297 350048.5534 7.0868 7.6618 PRESSURE: 38966500 387.115 -52.4442 82.8089 -52.4442 95.945 -125.989 82.8089 -125.989 306.129 GPRESSURE: 38966500 489.645 -125.117 144.575 12.3492 11.6523 -163.693 34.1327 -131.696 360.798 PRESSAVG: 38966500 -28.5789 19.6091 -58.8509 19.6091 41.8995 -13.1844 -58.8509 -13.1844 5.75042 GPRESSAVG: 38966500 -30.4982 21.0642 -57.8965 20.8926 44.7776 -12.8234 -59.1035 -13.8366 3.88571 TIMING: 38966500 CPU: 2496.56, 0.0094073/step Wall: 2496.56, 0.00940731/step, 28.8321 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38966500 1933.0723 10431.5680 6927.9431 74.4239 -82043.7516 1039.5471 0.0000 0.0000 24595.1827 -37042.0145 312.5588 -61637.1972 -36856.1457 310.2635 263.0629 287.3651 349714.3610 6.3570 6.0550 PRESSURE: 38967000 118.673 15.2069 -43.6516 15.2069 0.714358 -190.582 -43.6516 -190.582 -195.317 GPRESSURE: 38967000 190.362 -197.907 17.0048 32.3061 -74.0364 -282.272 -175.059 -231.922 -165.469 PRESSAVG: 38967000 -5.77961 -16.8927 -3.63942 -16.8927 -21.1148 -4.88136 -3.63942 -4.88136 15.1293 GPRESSAVG: 38967000 -4.94272 -17.9528 -3.73675 -18.2633 -19.7799 -5.45492 -4.09824 -5.06288 15.9847 TIMING: 38967000 CPU: 2501.25, 0.00936978/step Wall: 2501.25, 0.00936978/step, 28.7158 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38967000 1933.1158 10447.1812 6971.2140 91.5249 -81491.4014 651.9434 0.0000 0.0000 24461.1997 -36935.2225 310.8561 -61396.4222 -36759.0745 311.4400 -25.3100 -16.3809 349668.8584 -3.9217 -2.9126 LDB: ============= START OF LOAD BALANCING ============== 2506.57 LDB: ============== END OF LOAD BALANCING =============== 2506.57 LDB: =============== DONE WITH MIGRATION ================ 2506.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2506.96 LDB: Largest compute 3020 load 0.040982 is 12.4% of average load 0.330416 LDB: Average compute 0.011257 is 3.4% of average load 0.330416 LDB: TIME 2506.96 LOAD: AVG 0.330416 MAX 0.370412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2506.96 LOAD: AVG 0.330416 MAX 0.370412 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2506.97 LOAD: AVG 0.330416 MAX 0.348125 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2506.97 LDB: =============== DONE WITH MIGRATION ================ 2506.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 38967500 115.085 131.065 244.031 131.065 -4.35988 -266.796 244.031 -266.796 250.321 GPRESSURE: 38967500 89.1111 -17.9338 252.903 295.111 121.49 -385.047 255.789 -197.784 213.726 PRESSAVG: 38967500 -15.0781 -14.621 -27.8607 -14.621 20.703 7.27069 -27.8607 7.27069 11.7215 GPRESSAVG: 38967500 -16.0238 -14.5374 -26.4231 -13.896 21.1358 7.16782 -25.4938 6.13799 11.6029 TIMING: 38967500 CPU: 2506.01, 0.00952742/step Wall: 2506.01, 0.00952742/step, 29.1976 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38967500 1992.9677 10574.8440 6923.7132 95.0590 -81410.7473 601.3159 0.0000 0.0000 24310.3984 -36912.4491 308.9397 -61222.8475 -36738.6803 310.8095 120.3486 141.4424 349446.5824 5.7821 5.5716 PRESSURE: 38968000 198.353 -105.296 60.7486 -105.296 -575.595 -88.4428 60.7486 -88.4428 586.654 GPRESSURE: 38968000 50.3072 -158.22 92.1439 -1.14317 -436.872 -138.143 -151.482 -44.3723 650.825 PRESSAVG: 38968000 35.5728 8.7612 -1.22869 8.7612 21.7707 -37.6418 -1.22869 -37.6418 -27.5177 GPRESSAVG: 38968000 35.6563 7.94856 -1.61645 9.76877 23.4316 -37.2027 -4.62147 -38.6777 -27.3605 TIMING: 38968000 CPU: 2510.7, 0.00936836/step Wall: 2510.7, 0.00936835/step, 28.7088 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38968000 1898.1089 10545.1193 6914.6058 86.4555 -81706.3728 784.2587 0.0000 0.0000 24420.2147 -37057.6098 310.3353 -61477.8245 -36877.9157 311.0258 69.8042 88.0869 350381.2343 9.9419 10.5758 PRESSURE: 38968500 -479.248 202.703 -48.6193 202.703 219.22 -71.2848 -48.6193 -71.2848 -29.6176 GPRESSURE: 38968500 -404.757 163.963 -47.5959 233.954 129.093 26.4101 -84.8516 -31.0963 27.0616 PRESSAVG: 38968500 49.5093 20.4516 76.1975 20.4516 -9.63924 -8.54862 76.1975 -8.54862 4.51941 GPRESSAVG: 38968500 46.4769 18.9216 74.3815 21.8449 -9.38113 -9.8577 77.7361 -7.97908 4.80141 TIMING: 38968500 CPU: 2515.38, 0.00936686/step Wall: 2515.38, 0.00936686/step, 28.7029 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38968500 1950.5509 10504.4854 6932.2816 85.5616 -81399.7011 641.8071 0.0000 0.0000 24506.4189 -36778.5955 311.4308 -61285.0145 -36607.0863 310.5982 -96.5487 -82.8674 349982.8479 14.7965 13.9657 LDB: ============= START OF LOAD BALANCING ============== 2521.59 LDB: ============== END OF LOAD BALANCING =============== 2521.59 LDB: =============== DONE WITH MIGRATION ================ 2521.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2521.97 LDB: Largest compute 3084 load 0.040851 is 12.4% of average load 0.330576 LDB: Average compute 0.011222 is 3.4% of average load 0.330576 LDB: TIME 2521.97 LOAD: AVG 0.330576 MAX 0.3552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2521.97 LOAD: AVG 0.330576 MAX 0.3552 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2521.98 LOAD: AVG 0.330576 MAX 0.34851 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2521.98 LDB: =============== DONE WITH MIGRATION ================ 2521.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 38969000 -761.183 -158.324 42.3574 -158.324 -424.855 25.9512 42.3574 25.9512 -204.749 GPRESSURE: 38969000 -713.805 -20.4576 123.825 -83.1161 -460.101 -2.49947 94.9517 -10.2271 -135.91 PRESSAVG: 38969000 9.84153 -32.0794 14.1207 -32.0794 -29.2417 -44.6923 14.1207 -44.6923 24.4035 GPRESSAVG: 38969000 8.95285 -30.4742 14.9999 -32.7645 -29.0557 -44.3955 13.7169 -43.0049 25.4265 TIMING: 38969000 CPU: 2520.08, 0.00939878/step Wall: 2520.08, 0.00939878/step, 28.7994 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38969000 1917.9407 10524.2501 6868.3731 89.8736 -81352.8963 486.6013 0.0000 0.0000 24288.7001 -37177.1574 308.6640 -61465.8575 -36998.5900 310.8551 -463.5955 -436.6051 351004.4583 1.6678 1.7745 PRESSURE: 38969500 408.212 288.656 306.792 288.656 184.171 -35.8695 306.792 -35.8695 -311.426 GPRESSURE: 38969500 387.125 296.8 332.397 279.479 205.896 -56.6927 176.891 -39.3155 -253.544 PRESSAVG: 38969500 -18.5281 30.8945 6.69431 30.8945 20.1516 28.1409 6.69431 28.1409 4.46928 GPRESSAVG: 38969500 -19.4788 31.2003 6.54135 31.1337 20.4398 28.4253 6.68526 25.5207 3.93894 TIMING: 38969500 CPU: 2524.77, 0.00938974/step Wall: 2524.77, 0.00938974/step, 28.7704 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38969500 1920.1295 10376.1598 6886.5176 83.2260 -81458.5392 581.2540 0.0000 0.0000 24458.6937 -37152.5586 310.8243 -61611.2524 -36963.9028 309.3249 93.6524 113.1591 350537.0142 2.0309 1.6333 WRITING COORDINATES TO DCD FILE AT STEP 38970000 WRITING COORDINATES TO RESTART FILE AT STEP 38970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38970000 188.5 615.512 383.77 615.512 82.4582 -243.457 383.77 -243.457 63.4232 GPRESSURE: 38970000 186.968 410.698 225.504 475.309 202.403 -130.333 186.487 -323.832 3.57811 PRESSAVG: 38970000 4.45099 -3.48631 -8.72077 -3.48631 15.9452 -0.161359 -8.72077 -0.161359 16.4561 GPRESSAVG: 38970000 6.56593 -4.65482 -7.90472 -3.31224 16.4569 -1.32631 -9.43856 0.549278 16.0306 TIMING: 38970000 CPU: 2529.52, 0.00949782/step Wall: 2529.52, 0.00949782/step, 29.1003 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38970000 1854.9841 10488.5122 6899.9798 87.4921 -81069.8065 484.6741 0.0000 0.0000 24205.6041 -37048.5602 307.6080 -61254.1642 -36878.1415 309.9829 111.4605 130.9831 350495.9899 12.2841 13.0178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38970000 PRESSURE: 38970500 488.298 -249.832 54.2167 -249.832 98.4276 -170.724 54.2167 -170.724 -399.958 GPRESSURE: 38970500 474.943 -182.614 -143.392 38.6626 120.112 -255.031 -4.2821 -107.187 -332.303 PRESSAVG: 38970500 13.9891 14.5639 -9.20263 14.5639 -12.0047 -81.1416 -9.20263 -81.1416 -16.4135 GPRESSAVG: 38970500 12.7969 17.5321 -9.27186 13.5592 -12.6433 -80.1851 -8.64484 -81.2788 -16.7304 TIMING: 38970500 CPU: 2534.21, 0.00937047/step Wall: 2534.21, 0.00937047/step, 28.7088 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38970500 1899.1543 10307.2926 6893.2743 90.1295 -81612.6265 732.9005 0.0000 0.0000 24300.2837 -37389.5916 308.8112 -61689.8753 -37204.8473 309.3608 62.2558 87.5841 350445.7268 -4.8097 -5.5256 LDB: ============= START OF LOAD BALANCING ============== 2536.67 LDB: ============== END OF LOAD BALANCING =============== 2536.67 LDB: =============== DONE WITH MIGRATION ================ 2536.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2537.05 LDB: Largest compute 732 load 0.042579 is 12.9% of average load 0.329239 LDB: Average compute 0.011250 is 3.4% of average load 0.329239 LDB: TIME 2537.05 LOAD: AVG 0.329239 MAX 0.363313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2537.05 LOAD: AVG 0.329239 MAX 0.363313 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2537.05 LOAD: AVG 0.329239 MAX 0.346396 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2537.06 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2537.06 PRESSURE: 38971000 -25.5038 -288.463 273.791 -288.463 327.196 -124.88 273.791 -124.88 158.339 GPRESSURE: 38971000 178.011 -295.518 268.578 -197.665 142.583 32.4076 182.48 -147.868 187.329 PRESSAVG: 38971000 2.08156 29.8533 -0.00553404 29.8533 22.3241 -28.2504 -0.00553405 -28.2504 1.98083 GPRESSAVG: 38971000 1.52661 28.4908 1.81126 31.7382 22.2051 -27.5217 -1.07978 -30.7623 3.22512 TIMING: 38971000 CPU: 2538.87, 0.00932754/step Wall: 2538.87, 0.00932754/step, 28.576 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38971000 1926.0786 10488.8216 6854.2086 108.5636 -81615.8923 693.2569 0.0000 0.0000 24462.2335 -37082.7295 310.8692 -61544.9630 -36900.9551 309.2084 153.3436 169.3076 349883.5898 8.7955 8.9856 PRESSURE: 38971500 75.448 -32.7331 -430.792 -32.7331 -202.131 -434.912 -430.792 -434.912 407.247 GPRESSURE: 38971500 39.7384 -77.5529 -316.958 -58.3128 -171.147 -273.312 -345.759 -412.092 467.433 PRESSAVG: 38971500 -11.4624 25.7162 -40.9675 25.7162 14.0456 -117.667 -40.9675 -117.667 4.93052 GPRESSAVG: 38971500 -12.8168 25.7147 -42.3414 25.2636 13.1467 -118.182 -39.7555 -120.759 8.1609 TIMING: 38971500 CPU: 2543.57, 0.00940341/step Wall: 2543.57, 0.00940341/step, 28.8071 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38971500 1942.3318 10425.9051 6930.2328 90.3698 -81652.0409 827.6808 0.0000 0.0000 24392.8827 -37042.6378 309.9879 -61435.5206 -36867.2354 310.0290 93.5211 112.0082 350199.0960 2.5046 2.8303 PRESSURE: 38972000 431.919 -296.123 11.8489 -296.123 495.658 -25.1072 11.8489 -25.1072 -305.961 GPRESSURE: 38972000 554.024 -153.64 66.2856 -208.216 435.067 35.6515 -10.3699 -181.225 -267.976 PRESSAVG: 38972000 33.5631 23.8097 -42.5537 23.8097 15.6026 -94.6782 -42.5537 -94.6782 -27.6747 GPRESSAVG: 38972000 32.9352 22.2494 -41.6686 23.4443 15.573 -94.4496 -44.7505 -94.199 -27.6887 TIMING: 38972000 CPU: 2548.3, 0.00946131/step Wall: 2548.3, 0.00946131/step, 28.9831 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38972000 1885.0202 10383.1297 6884.0285 106.4437 -81303.1357 740.2606 0.0000 0.0000 24500.3279 -36803.9251 311.3534 -61304.2530 -36622.3396 311.2788 207.2057 240.3718 349486.5677 7.1636 6.9398 LDB: ============= START OF LOAD BALANCING ============== 2551.71 LDB: ============== END OF LOAD BALANCING =============== 2551.71 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2551.71 LDB: ============= START OF LOAD BALANCING ============== 2552.08 LDB: Largest compute 3020 load 0.044335 is 13.5% of average load 0.329138 LDB: Average compute 0.011282 is 3.4% of average load 0.329138 LDB: TIME 2552.08 LOAD: AVG 0.329138 MAX 0.35306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2552.09 LOAD: AVG 0.329138 MAX 0.35306 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2552.09 LOAD: AVG 0.329138 MAX 0.34698 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2552.09 LDB: =============== DONE WITH MIGRATION ================ 2552.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 38972500 361.91 -45.7353 430.99 -45.7353 -224.059 -47.5385 430.99 -47.5385 -396.037 GPRESSURE: 38972500 206.062 -68.3059 401.04 186.856 -38.2355 35.2207 538.825 -131.998 -356.416 PRESSAVG: 38972500 24.7856 -11.2492 -1.17634 -11.2492 43.2972 -12.3119 -1.17634 -12.3119 -2.67927 GPRESSAVG: 38972500 25.6515 -11.2179 -0.749849 -11.0583 42.9675 -12.6806 -0.311541 -11.6536 -3.28799 TIMING: 38972500 CPU: 2552.99, 0.0093686/step Wall: 2552.99, 0.0093686/step, 28.6979 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38972500 1869.6930 10358.4591 6856.0077 97.3401 -81259.9134 590.1601 0.0000 0.0000 24588.4974 -36899.7560 312.4738 -61488.2534 -36718.2717 310.3758 -86.0622 -62.8633 349863.3707 21.8012 21.7770 PRESSURE: 38973000 14.3218 -94.1302 144.463 -94.1302 -454.533 -342.394 144.463 -342.394 -10.6285 GPRESSURE: 38973000 148.087 -283.516 110.411 -55.687 -634.225 -260.444 242.608 -249.612 79.1619 PRESSAVG: 38973000 32.8953 -11.065 10.5747 -11.065 -44.7923 9.27488 10.5747 9.27488 7.71187 GPRESSAVG: 38973000 33.7747 -10.306 10.6098 -11.2017 -45.2289 8.50293 12.0211 10.3025 7.37878 TIMING: 38973000 CPU: 2557.66, 0.00934863/step Wall: 2557.66, 0.00934863/step, 28.6354 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38973000 1926.6897 10295.3534 6949.0988 85.7294 -81265.0609 487.4353 0.0000 0.0000 24161.3941 -37359.3601 307.0461 -61520.7542 -37195.1232 309.9800 -150.2800 -135.6588 350407.7467 -1.3950 -1.3585 PRESSURE: 38973500 -327.141 -299.927 -66.8224 -299.927 -203.197 42.915 -66.8224 42.915 -13.8724 GPRESSURE: 38973500 -333.179 -161.306 -61.9888 -229.67 -222.286 85.4952 -76.9165 -119.856 70.2045 PRESSAVG: 38973500 60.6404 27.6698 -19.5808 27.6698 -19.2036 8.36269 -19.5808 8.36269 -0.654461 GPRESSAVG: 38973500 59.3644 27.2081 -19.1227 26.3059 -18.2614 7.50099 -19.6497 7.33711 1.00535 TIMING: 38973500 CPU: 2562.36, 0.00938902/step Wall: 2562.36, 0.00938902/step, 28.7578 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38973500 1864.6863 10338.6226 6871.0462 81.9854 -81370.6204 508.6638 0.0000 0.0000 24550.0756 -37155.5407 311.9856 -61705.6162 -36959.1257 309.2603 -181.4034 -161.7536 349785.3400 13.5941 14.0361 LDB: ============= START OF LOAD BALANCING ============== 2566.7 LDB: ============== END OF LOAD BALANCING =============== 2566.7 LDB: =============== DONE WITH MIGRATION ================ 2566.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2567.07 LDB: Largest compute 1118 load 0.045447 is 13.8% of average load 0.328628 LDB: Average compute 0.011215 is 3.4% of average load 0.328628 LDB: TIME 2567.07 LOAD: AVG 0.328628 MAX 0.358654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2567.08 LOAD: AVG 0.328628 MAX 0.358654 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2567.08 LOAD: AVG 0.328628 MAX 0.346417 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2567.08 LDB: =============== DONE WITH MIGRATION ================ 2567.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 38974000 410.337 52.228 -147.078 52.228 282.681 -122.504 -147.078 -122.504 21.7158 GPRESSURE: 38974000 442.312 199.819 -12.8364 295.897 200.106 -145.233 -244.708 -148.9 117.211 PRESSAVG: 38974000 -16.8234 5.28954 -50.1877 5.28954 -6.97417 7.86407 -50.1877 7.86407 -15.5842 GPRESSAVG: 38974000 -16.6198 5.1512 -50.2162 5.88393 -7.17639 7.58803 -50.4796 7.03833 -14.5261 TIMING: 38974000 CPU: 2567.04, 0.00936872/step Wall: 2567.04, 0.00936872/step, 28.6943 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38974000 1886.2237 10368.7442 6940.6731 93.6428 -81579.9551 755.6257 0.0000 0.0000 24403.9437 -37131.1020 310.1285 -61535.0457 -36946.0139 310.2557 238.2446 253.2097 351491.3212 -13.1273 -12.7741 PRESSURE: 38974500 294.646 12.689 216.896 12.689 301.081 29.0458 216.896 29.0458 -225.258 GPRESSURE: 38974500 274.769 69.8294 133.482 169.126 227.749 27.6638 99.8287 -159.795 -51.7367 PRESSAVG: 38974500 53.719 35.913 -21.4133 35.913 26.7326 -39.556 -21.4133 -39.556 -30.9827 GPRESSAVG: 38974500 53.8496 34.0113 -21.9111 36.6037 26.4892 -38.6334 -21.3982 -38.8798 -30.3687 TIMING: 38974500 CPU: 2571.71, 0.0093264/step Wall: 2571.71, 0.0093264/step, 28.5634 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38974500 1923.1743 10564.1750 6868.9055 87.9240 -81968.9090 878.0003 0.0000 0.0000 24400.3433 -37246.3866 310.0827 -61646.7299 -37066.3954 309.5313 123.4895 150.2604 349483.3994 16.4896 16.6567 WRITING COORDINATES TO DCD FILE AT STEP 38975000 WRITING COORDINATES TO RESTART FILE AT STEP 38975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38975000 -140.479 -14.8202 166.725 -14.8202 -329.977 -272.405 166.725 -272.405 -221.014 GPRESSURE: 38975000 -76.9636 121.695 100.553 -120.93 -254.464 -243.772 118.57 -152.697 -261.585 PRESSAVG: 38975000 -44.6276 69.573 -10.3803 69.573 26.218 12.5842 -10.3803 12.5842 14.4963 GPRESSAVG: 38975000 -44.4582 70.4591 -11.4509 68.2904 26.8223 11.5945 -9.19648 14.3689 13.9093 TIMING: 38975000 CPU: 2576.36, 0.00931862/step Wall: 2576.36, 0.00931862/step, 28.5383 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38975000 1872.4339 10477.3707 6887.3381 104.4619 -81355.1355 520.8852 0.0000 0.0000 24542.2889 -36950.3569 311.8866 -61492.6458 -36769.1293 310.2801 -230.4898 -197.6710 351619.7358 -1.3044 -1.2422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38975000 LDB: ============= START OF LOAD BALANCING ============== 2581.62 LDB: ============== END OF LOAD BALANCING =============== 2581.62 LDB: =============== DONE WITH MIGRATION ================ 2581.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2581.99 LDB: Largest compute 454 load 0.043373 is 13.2% of average load 0.329245 LDB: Average compute 0.011219 is 3.4% of average load 0.329245 LDB: TIME 2581.99 LOAD: AVG 0.329245 MAX 0.363665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2582 LOAD: AVG 0.329245 MAX 0.363665 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2582 LOAD: AVG 0.329245 MAX 0.346874 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2582 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2582 PRESSURE: 38975500 -589.146 -33.3123 97.6613 -33.3123 637.128 312.505 97.6613 312.505 228.299 GPRESSURE: 38975500 -507.062 -26.8885 94.0098 -101.062 541.633 314.038 -13.2735 102.197 252.488 PRESSAVG: 38975500 9.12429 55.9204 7.95852 55.9204 27.8513 -35.8089 7.95852 -35.8089 2.69039 GPRESSAVG: 38975500 7.33213 56.2872 7.10319 56.1639 26.5314 -36.3577 8.57403 -35.7207 2.85769 TIMING: 38975500 CPU: 2581.04, 0.00934397/step Wall: 2581.04, 0.00934397/step, 28.6146 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38975500 1958.0862 10470.4458 6873.0347 91.6125 -81606.7981 722.6680 0.0000 0.0000 24484.6100 -37006.3411 311.1536 -61490.9511 -36826.7497 310.7400 92.0936 95.6862 350582.6635 13.2220 12.2404 PRESSURE: 38976000 178.211 -406.61 -225.761 -406.61 -0.17106 -79.2071 -225.761 -79.2071 -397.779 GPRESSURE: 38976000 157.887 -369.57 -356.733 -249.886 73.1612 -173.747 -78.345 -48.4825 -445.137 PRESSAVG: 38976000 -85.5101 -12.4811 -30.6453 -12.4811 56.542 15.5514 -30.6453 15.5514 -15.5261 GPRESSAVG: 38976000 -85.5587 -12.7887 -29.7534 -11.3746 56.7031 14.8971 -32.1983 16.9495 -13.6691 TIMING: 38976000 CPU: 2585.7, 0.00932412/step Wall: 2585.7, 0.00932412/step, 28.5525 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38976000 1874.2126 10412.6649 6942.8754 91.3826 -81215.5102 359.8088 0.0000 0.0000 24369.2830 -37165.2830 309.6880 -61534.5659 -36993.3994 309.9901 -73.2462 -71.3630 350349.4536 -14.8314 -14.1749 PRESSURE: 38976500 -390.371 35.7032 32.0202 35.7032 -382.236 -53.2104 32.0202 -53.2104 -579.419 GPRESSURE: 38976500 -442.141 -132.211 52.9782 -159.598 -382.449 -107.255 216.408 -104.442 -511.033 PRESSAVG: 38976500 -41.7654 -26.4348 -110.007 -26.4348 86.6722 10.3688 -110.007 10.3688 -13.6496 GPRESSAVG: 38976500 -42.5328 -27.0102 -109.343 -28.2556 87.5449 10.6344 -108.201 11.4149 -14.174 TIMING: 38976500 CPU: 2590.39, 0.00938022/step Wall: 2590.39, 0.00938021/step, 28.723 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38976500 1904.8983 10430.8984 6917.2245 79.8641 -81551.8767 568.5471 0.0000 0.0000 24439.8350 -37210.6094 310.5846 -61650.4444 -37031.3309 308.9115 -450.6754 -445.2076 350228.6229 10.4191 10.2793 LDB: ============= START OF LOAD BALANCING ============== 2596.61 LDB: ============== END OF LOAD BALANCING =============== 2596.61 LDB: =============== DONE WITH MIGRATION ================ 2596.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2596.99 LDB: Largest compute 1140 load 0.040500 is 12.3% of average load 0.329685 LDB: Average compute 0.011240 is 3.4% of average load 0.329685 LDB: TIME 2596.99 LOAD: AVG 0.329685 MAX 0.360432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2596.99 LOAD: AVG 0.329685 MAX 0.360432 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2597 LOAD: AVG 0.329685 MAX 0.347589 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2597 LDB: =============== DONE WITH MIGRATION ================ 2597 Info: useSync: 1 useProxySync: 0 PRESSURE: 38977000 627.528 -353.553 -188.299 -353.553 204.646 -39.8153 -188.299 -39.8153 534.605 GPRESSURE: 38977000 594.953 -276.096 -151.849 -393.962 341.272 -225.554 -154.231 43.4297 503.76 PRESSAVG: 38977000 -49.3583 -27.1681 51.8201 -27.1681 37.5501 -9.83664 51.8201 -9.83664 34.199 GPRESSAVG: 38977000 -49.8998 -27.5466 52.0994 -26.887 37.5805 -9.16376 51.6665 -10.1352 36.1497 TIMING: 38977000 CPU: 2595.1, 0.00942625/step Wall: 2595.1, 0.00942625/step, 28.8627 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38977000 1881.5172 10457.4443 6920.5151 91.7167 -81565.8615 701.1245 0.0000 0.0000 24504.7989 -37008.7447 311.4102 -61513.5436 -36836.8590 309.5305 455.5928 479.9952 349503.6759 7.4636 7.9435 PRESSURE: 38977500 238.015 -182.327 -209.093 -182.327 80.3096 -199.987 -209.093 -199.987 -343.138 GPRESSURE: 38977500 129.705 -161.371 22.5392 -271.044 253.899 -215.804 -241.996 -346.607 -303.792 PRESSAVG: 38977500 6.15382 2.30614 -30.3808 2.30614 44.7424 -90.0444 -30.3808 -90.0444 23.9507 GPRESSAVG: 38977500 7.22491 3.06597 -29.9942 3.04564 42.8266 -91.674 -30.26 -90.8817 24.6216 TIMING: 38977500 CPU: 2599.78, 0.00935495/step Wall: 2599.78, 0.00935495/step, 28.643 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38977500 1871.5573 10563.4656 6946.1451 93.2821 -81918.9052 846.7770 0.0000 0.0000 24313.5613 -37284.1167 308.9799 -61597.6781 -37112.3131 309.7526 -8.2713 26.6041 351084.9043 24.9490 24.8910 PRESSURE: 38978000 -134.834 205.136 268.286 205.136 -3.31027 -183.714 268.286 -183.714 254.885 GPRESSURE: 38978000 -120.489 144.383 168.734 216.137 21.4774 -148.698 339.21 -148.246 250.241 PRESSAVG: 38978000 -24.1336 -17.943 -20.6364 -17.943 48.4948 -38.9326 -20.6364 -38.9326 17.2251 GPRESSAVG: 38978000 -23.3897 -16.3976 -21.3354 -17.9788 48.3103 -40.0587 -19.8823 -38.3829 15.2498 TIMING: 38978000 CPU: 2604.41, 0.00926894/step Wall: 2604.41, 0.00926894/step, 28.3784 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38978000 1868.8436 10222.0679 6892.8854 83.0311 -81508.1512 608.8456 0.0000 0.0000 24418.3379 -37414.1398 310.3114 -61832.4776 -37222.6622 307.0744 38.9134 50.4100 351816.5211 13.8621 13.3901 PRESSURE: 38978500 -96.2143 -86.5313 -215.332 -86.5313 -175.457 -21.493 -215.332 -21.493 488.858 GPRESSURE: 38978500 -118.843 -186.655 -195.461 -80.3365 -86.7593 73.0486 -337.706 -1.9367 465.257 PRESSAVG: 38978500 -49.3289 -78.5367 -5.79521 -78.5367 23.6153 20.1019 -5.79521 20.1019 -6.10432 GPRESSAVG: 38978500 -50.4043 -78.3989 -5.30229 -80.0777 24.7292 21.2912 -7.36421 21.5562 -4.73764 TIMING: 38978500 CPU: 2609.09, 0.00935329/step Wall: 2609.09, 0.00935329/step, 28.6354 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38978500 1800.5884 10481.7036 6913.0211 83.8865 -81260.0558 576.7881 0.0000 0.0000 24133.9059 -37270.1622 306.6968 -61404.0681 -37095.0549 308.7291 72.3958 86.5517 350624.3028 -10.6060 -10.1376 LDB: ============= START OF LOAD BALANCING ============== 2611.55 LDB: ============== END OF LOAD BALANCING =============== 2611.55 LDB: =============== DONE WITH MIGRATION ================ 2611.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2611.93 LDB: Largest compute 3083 load 0.041245 is 12.5% of average load 0.329883 LDB: Average compute 0.011238 is 3.4% of average load 0.329883 LDB: TIME 2611.93 LOAD: AVG 0.329883 MAX 0.359361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2611.94 LOAD: AVG 0.329883 MAX 0.359361 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2611.94 LOAD: AVG 0.329883 MAX 0.347815 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2611.94 LDB: =============== DONE WITH MIGRATION ================ 2611.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 38979000 -157.041 -222.547 71.4803 -222.547 312.482 -35.2989 71.4803 -35.2989 716.811 GPRESSURE: 38979000 -117.728 -198.45 -74.0106 -244.095 359.914 87.0157 149.543 -194.388 659.44 PRESSAVG: 38979000 -106.008 -32.9069 -13.4376 -32.9069 35.4672 -69.9072 -13.4376 -69.9072 32.0958 GPRESSAVG: 38979000 -105.325 -33.0454 -14.2874 -30.5175 35.6798 -72.3045 -12.8518 -69.4615 32.3538 TIMING: 38979000 CPU: 2613.77, 0.00936445/step Wall: 2613.77, 0.00936445/step, 28.6682 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38979000 1870.9875 10375.3230 6946.4568 91.4331 -81140.4570 522.5389 0.0000 0.0000 24405.9562 -36927.7617 310.1541 -61333.7178 -36754.2468 309.6486 290.7505 300.5418 349649.4247 -12.8149 -12.4303 PRESSURE: 38979500 53.7031 104.761 7.87352 104.761 -98.4217 -159.88 7.87352 -159.88 158.111 GPRESSURE: 38979500 40.9515 -49.008 -71.5495 -85.3559 14.5928 -198.332 -194.208 -62.1234 94.471 PRESSAVG: 38979500 -35.1155 -25.762 -30.0569 -25.762 48.8012 -36.8346 -30.0569 -36.8346 35.8094 GPRESSAVG: 38979500 -33.8641 -24.703 -31.3871 -26.1667 46.6517 -35.7834 -31.2012 -38.3501 36.1651 TIMING: 38979500 CPU: 2618.49, 0.00943529/step Wall: 2618.49, 0.00943529/step, 28.8838 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38979500 1862.4852 10438.1721 6952.6492 82.8458 -81310.6064 631.4898 0.0000 0.0000 24509.6306 -36833.3338 311.4716 -61342.9643 -36654.5690 310.4558 37.7975 50.0051 350369.8255 16.4984 16.3176 WRITING COORDINATES TO DCD FILE AT STEP 38980000 WRITING COORDINATES TO RESTART FILE AT STEP 38980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38980000 220.772 -31.7188 -423.943 -31.7188 203.197 312.799 -423.943 312.799 -544.782 GPRESSURE: 38980000 136.143 -127.976 -425.2 -22.9023 105.214 414.136 -226.951 276.994 -260.656 PRESSAVG: 38980000 -22.3907 -51.2967 -33.1332 -51.2967 87.9717 2.53283 -33.1332 2.53283 1.88667 GPRESSAVG: 38980000 -22.5959 -52.3789 -33.3973 -52.5481 88.8241 2.06545 -31.5944 0.472929 1.31987 TIMING: 38980000 CPU: 2623.28, 0.0095746/step Wall: 2623.28, 0.0095746/step, 29.3089 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38980000 1867.5186 10406.7027 6934.3794 92.8325 -81320.8184 472.9058 0.0000 0.0000 24402.6633 -37143.8161 310.1122 -61546.4794 -36967.4045 310.4138 -40.2709 -6.4331 349492.4658 22.4892 22.5161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38980000 LDB: ============= START OF LOAD BALANCING ============== 2626.69 LDB: ============== END OF LOAD BALANCING =============== 2626.69 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2626.7 LDB: ============= START OF LOAD BALANCING ============== 2627.08 LDB: Largest compute 1316 load 0.040572 is 12.3% of average load 0.330917 LDB: Average compute 0.011251 is 3.4% of average load 0.330917 LDB: TIME 2627.08 LOAD: AVG 0.330917 MAX 0.360125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2627.08 LOAD: AVG 0.330917 MAX 0.360125 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2627.09 LOAD: AVG 0.330917 MAX 0.348863 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2627.09 LDB: =============== DONE WITH MIGRATION ================ 2627.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 38980500 -269.127 470.98 352.51 470.98 -174.584 -188.688 352.51 -188.688 434.128 GPRESSURE: 38980500 -298.678 511.375 234.272 420.45 -221.702 32.5707 332.019 -151.025 555.205 PRESSAVG: 38980500 -56.2583 4.4235 15.1874 4.4235 22.344 11.8836 15.1874 11.8836 14.5026 GPRESSAVG: 38980500 -57.0322 5.49496 14.8213 4.34172 22.4967 10.1234 17.5982 12.9262 14.7631 TIMING: 38980500 CPU: 2628.02, 0.00948077/step Wall: 2628.02, 0.00948077/step, 29.0204 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38980500 1850.0905 10447.9089 6900.5479 93.4374 -81288.7632 501.0599 0.0000 0.0000 24472.7365 -37022.9820 311.0027 -61495.7185 -36849.1300 310.1352 -3.1943 11.6082 351186.9876 -6.4706 -6.5908 PRESSURE: 38981000 -306.262 123.745 242.975 123.745 -198.39 107.867 242.975 107.867 927.099 GPRESSURE: 38981000 -288.387 143.942 202.619 -48.1807 -126.396 -31.3577 308.557 151.827 954.149 PRESSAVG: 38981000 9.63868 32.6772 -4.70882 32.6772 17.2079 11.0569 -4.70882 11.0569 33.2359 GPRESSAVG: 38981000 6.02809 32.0395 -5.02167 33.2133 18.7018 10.8265 -6.95994 11.3261 34.061 TIMING: 38981000 CPU: 2632.74, 0.00943974/step Wall: 2632.74, 0.00943974/step, 28.8935 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38981000 1865.4318 10356.9753 6968.0938 84.7683 -81308.7721 435.3282 0.0000 0.0000 24337.0980 -37261.0767 309.2790 -61598.1746 -37082.4575 309.6257 140.8155 179.7885 349402.6820 20.0275 19.5970 PRESSURE: 38981500 -38.8065 -185.887 114.075 -185.887 39.2018 116.613 114.075 116.613 -275.726 GPRESSURE: 38981500 10.4897 -26.4866 102.183 -216.778 -93.62 130.76 124.331 94.9037 -164.797 PRESSAVG: 38981500 -2.42646 13.5162 18.9529 13.5162 18.774 10.6712 18.9529 10.6712 20.0931 GPRESSAVG: 38981500 -4.47971 12.8347 18.4819 13.7186 18.8213 12.1184 19.2503 11.7734 20.1162 TIMING: 38981500 CPU: 2637.45, 0.00941966/step Wall: 2637.45, 0.00941966/step, 28.8307 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38981500 1910.4289 10386.9859 6923.3148 70.9437 -81483.5181 728.3370 0.0000 0.0000 24283.8711 -37179.6367 308.6026 -61463.5078 -36997.3901 309.3962 -91.7771 -82.6424 350132.1270 12.1469 11.4859 LDB: ============= START OF LOAD BALANCING ============== 2641.8 LDB: ============== END OF LOAD BALANCING =============== 2641.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2641.8 LDB: ============= START OF LOAD BALANCING ============== 2642.19 LDB: Largest compute 166 load 0.041795 is 12.6% of average load 0.330870 LDB: Average compute 0.011267 is 3.4% of average load 0.330870 LDB: TIME 2642.19 LOAD: AVG 0.33087 MAX 0.358839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2642.19 LOAD: AVG 0.33087 MAX 0.358839 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2642.2 LOAD: AVG 0.33087 MAX 0.348761 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2642.2 LDB: =============== DONE WITH MIGRATION ================ 2642.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 38982000 97.2266 -59.203 -69.2643 -59.203 -320.81 83.9317 -69.2643 83.9317 631.728 GPRESSURE: 38982000 226.497 -18.9974 -292.417 64.5161 -279.251 102.708 22.5198 102.763 537.041 PRESSAVG: 38982000 37.4054 21.1455 -13.4567 21.1455 62.9966 12.1837 -13.4567 12.1837 -2.58527 GPRESSAVG: 38982000 37.1929 19.7454 -14.2937 20.5059 62.7798 13.5588 -12.8029 10.9936 -3.47484 TIMING: 38982000 CPU: 2642.17, 0.00944063/step Wall: 2642.17, 0.00944063/step, 28.8936 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38982000 1899.1810 10454.2322 6903.1769 85.4033 -81425.5237 680.5031 0.0000 0.0000 24426.6386 -36976.3885 310.4169 -61403.0271 -36801.1812 309.7526 136.0482 161.4291 350111.8016 32.6055 32.1660 PRESSURE: 38982500 -148.817 102.157 270.353 102.157 460.425 -48.6146 270.353 -48.6146 116.825 GPRESSURE: 38982500 -112.68 -98.4568 158.039 27.543 554.9 -63.7876 291.499 -60.4886 119.095 PRESSAVG: 38982500 -59.5692 38.4823 -0.732488 38.4823 45.3629 22.6564 -0.732488 22.6564 -8.9655 GPRESSAVG: 38982500 -58.5333 37.7939 -0.147234 37.6915 43.4684 21.9179 -1.2497 22.8228 -11.9246 TIMING: 38982500 CPU: 2646.83, 0.0093211/step Wall: 2646.83, 0.0093211/step, 28.5264 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38982500 1892.6553 10407.3946 6951.4368 89.7915 -81501.7733 879.9317 0.0000 0.0000 24398.3055 -36882.2579 310.0568 -61280.5634 -36699.7536 310.1404 142.8111 187.1053 351018.6144 -7.7239 -8.9965 PRESSURE: 38983000 627.376 -47.8574 -3.38287 -47.8574 316.064 94.3083 -3.38287 94.3083 -401.631 GPRESSURE: 38983000 331.606 -46.8024 119.833 -218.321 570.169 309.382 -167.312 97.7505 -270.782 PRESSAVG: 38983000 -95.3847 9.74921 -1.98901 9.74921 83.9866 -0.994415 -1.98901 -0.994415 1.76803 GPRESSAVG: 38983000 -97.1713 9.09724 -4.5746 10.187 83.9075 -0.432016 -0.550476 -1.74451 0.553969 TIMING: 38983000 CPU: 2651.51, 0.00936462/step Wall: 2651.51, 0.00936462/step, 28.6583 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38983000 1922.1177 10410.1801 6906.7625 89.5898 -81478.8593 686.3268 0.0000 0.0000 24553.7941 -36910.0884 312.0328 -61463.8825 -36720.6703 310.3460 180.6029 210.3311 350730.3562 -3.2100 -4.2366 LDB: ============= START OF LOAD BALANCING ============== 2656.78 LDB: ============== END OF LOAD BALANCING =============== 2656.78 LDB: =============== DONE WITH MIGRATION ================ 2656.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2657.16 LDB: Largest compute 1030 load 0.040784 is 12.4% of average load 0.328801 LDB: Average compute 0.011185 is 3.4% of average load 0.328801 LDB: TIME 2657.17 LOAD: AVG 0.328801 MAX 0.360501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2657.17 LOAD: AVG 0.328801 MAX 0.360501 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2657.17 LOAD: AVG 0.328801 MAX 0.346652 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2657.18 LDB: =============== DONE WITH MIGRATION ================ 2657.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 38983500 -83.1868 -99.9604 -77.8369 -99.9604 -110.566 -309.466 -77.8369 -309.466 105.093 GPRESSURE: 38983500 -144.891 -82.0117 -171.142 -146.949 64.2408 -144.825 85.5016 -170.428 130.357 PRESSAVG: 38983500 -81.3685 -20.0523 -25.1331 -20.0523 26.9544 -31.5527 -25.1331 -31.5527 -7.89958 GPRESSAVG: 38983500 -80.6791 -18.4737 -24.0245 -18.9053 27.3481 -31.3261 -25.8917 -30.8742 -8.11055 TIMING: 38983500 CPU: 2656.2, 0.00938017/step Wall: 2656.2, 0.00938017/step, 28.7046 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38983500 1923.5439 10473.5867 6996.8774 94.2082 -81238.3047 504.3389 0.0000 0.0000 24539.1044 -36706.6451 311.8461 -61245.7495 -36521.5149 310.9466 -29.5532 16.5690 351787.4427 -20.7712 -20.4805 PRESSURE: 38984000 100.36 115.322 -322.939 115.322 483.671 -374.053 -322.939 -374.053 -348.898 GPRESSURE: 38984000 70.816 14.434 -234.83 162.916 508.605 -406.161 -103.703 -346.819 -274.237 PRESSAVG: 38984000 8.23339 0.493871 -14.9847 0.493871 18.3641 2.92552 -14.9847 2.92552 17.9063 GPRESSAVG: 38984000 7.50929 -1.67755 -14.6778 3.04269 18.7926 2.13181 -15.6089 1.65934 19.2096 TIMING: 38984000 CPU: 2660.85, 0.00929774/step Wall: 2660.85, 0.00929774/step, 28.4511 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38984000 1908.7460 10581.2816 6917.8760 92.5632 -81351.4366 790.2386 0.0000 0.0000 24494.3522 -36566.3789 311.2774 -61060.7311 -36386.4850 312.5128 78.3776 101.7277 350955.8237 14.8346 15.1705 PRESSURE: 38984500 -523.85 -70.5482 -192.202 -70.5482 661.413 -113.904 -192.202 -113.904 -281.7 GPRESSURE: 38984500 -521.155 -183.565 -113.046 -90.7687 691.263 -58.7579 1.599 116.746 -249.938 PRESSAVG: 38984500 23.338 41.8922 19.6813 41.8922 -5.85899 -31.1447 19.6813 -31.1447 -13.3459 GPRESSAVG: 38984500 22.8718 42.962 19.9826 40.8789 -4.81253 -32.7952 22.1468 -30.658 -12.8815 TIMING: 38984500 CPU: 2665.57, 0.00943139/step Wall: 2665.57, 0.0094314/step, 28.8588 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38984500 1898.2571 10537.2217 6871.1777 84.4653 -81099.6722 534.5059 0.0000 0.0000 24648.9587 -36525.0858 313.2422 -61174.0445 -36353.2177 311.9544 -48.0456 -26.6099 350905.2855 1.3777 1.7259 LDB: ============= START OF LOAD BALANCING ============== 2671.77 LDB: ============== END OF LOAD BALANCING =============== 2671.77 LDB: =============== DONE WITH MIGRATION ================ 2671.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2672.15 LDB: Largest compute 3320 load 0.040687 is 12.3% of average load 0.329559 LDB: Average compute 0.011232 is 3.4% of average load 0.329559 LDB: TIME 2672.15 LOAD: AVG 0.329559 MAX 0.361677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2672.16 LOAD: AVG 0.329559 MAX 0.361677 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2672.16 LOAD: AVG 0.329559 MAX 0.347212 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2672.16 LDB: =============== DONE WITH MIGRATION ================ 2672.16 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38985000 WRITING COORDINATES TO RESTART FILE AT STEP 38985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38985000 -311.649 -10.5005 -84.1247 -10.5005 -344.564 178.634 -84.1247 178.634 233.096 GPRESSURE: 38985000 -188.177 -75.3956 49.8636 123.324 -386.086 139.703 -126.304 72.011 192.534 PRESSAVG: 38985000 -38.799 -26.8162 -59.6995 -26.8162 27.5798 -21.5943 -59.6995 -21.5943 0.600655 GPRESSAVG: 38985000 -39.4228 -27.7552 -58.5317 -25.7978 29.68 -21.3936 -61.3235 -21.2777 -1.13683 TIMING: 38985000 CPU: 2670.28, 0.00943178/step Wall: 2670.28, 0.00943178/step, 28.8586 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38985000 1929.7988 10308.6157 6921.7189 93.5477 -81149.7518 605.6808 0.0000 0.0000 24203.4231 -37086.9670 307.5802 -61290.3900 -36914.3030 311.1908 -141.0389 -127.2427 350732.6140 -3.5395 -3.6266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38985000 PRESSURE: 38985500 42.2202 -18.408 -181.49 -18.408 410.935 325.578 -181.49 325.578 1120.57 GPRESSURE: 38985500 93.1575 -44.9004 -40.0522 -67.2742 464.989 354.867 -306.28 165.784 1000.81 PRESSAVG: 38985500 26.0372 -4.13538 7.13306 -4.13538 -39.273 -43.8752 7.13306 -43.8752 6.07585 GPRESSAVG: 38985500 25.5996 -4.55066 6.87966 -4.14617 -40.5406 -41.9964 5.88894 -45.9477 4.95037 TIMING: 38985500 CPU: 2674.98, 0.00939684/step Wall: 2674.98, 0.00939684/step, 28.7504 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38985500 1898.9172 10317.9883 6905.3174 84.6733 -81484.9358 1013.9453 0.0000 0.0000 24318.3353 -36945.7591 309.0406 -61264.0944 -36764.3914 309.3420 524.5733 519.6510 351303.5758 -2.3866 -3.3302 PRESSURE: 38986000 54.1543 -31.9752 -138.833 -31.9752 411.762 -154.974 -138.833 -154.974 -1.34025 GPRESSURE: 38986000 18.7828 -126.77 -50.7916 88.4728 465.882 -149.046 23.7235 -114.866 22.7343 PRESSAVG: 38986000 -23.648 43.5042 -14.2356 43.5042 28.3808 -24.3709 -14.2356 -24.3709 26.5722 GPRESSAVG: 38986000 -23.9832 42.4086 -14.4594 43.8382 28.7528 -25.6423 -10.5767 -23.8927 25.4589 TIMING: 38986000 CPU: 2679.7, 0.00944634/step Wall: 2679.7, 0.00944634/step, 28.9005 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38986000 1919.9725 10559.3350 6930.1830 92.7268 -81453.3072 637.2994 0.0000 0.0000 24614.7297 -36699.0608 312.8072 -61313.7905 -36520.2191 311.1399 154.8586 169.1330 351428.7483 10.4350 10.0762 PRESSURE: 38986500 -146.95 180.026 37.8531 180.026 -40.3778 60.6932 37.8531 60.6932 -662.153 GPRESSURE: 38986500 -199.64 100.265 167.035 286.372 -4.63997 234.428 -7.70466 32.3658 -613.924 PRESSAVG: 38986500 -43.3495 -9.12769 -63.2767 -9.12769 77.6701 0.662704 -63.2767 0.662705 23.1119 GPRESSAVG: 38986500 -42.9821 -6.91954 -62.5086 -8.64053 76.3828 1.51688 -66.6333 1.10867 20.98 TIMING: 38986500 CPU: 2684.44, 0.00947694/step Wall: 2684.44, 0.00947694/step, 28.9929 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38986500 1894.8670 10439.6159 6886.9369 89.9105 -81017.3830 537.7783 0.0000 0.0000 24528.0571 -36640.2174 311.7057 -61168.2745 -36458.9546 311.5652 -283.1603 -272.7345 352069.1384 19.1441 18.1269 LDB: ============= START OF LOAD BALANCING ============== 2686.91 LDB: ============== END OF LOAD BALANCING =============== 2686.91 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2686.91 LDB: ============= START OF LOAD BALANCING ============== 2687.29 LDB: Largest compute 1382 load 0.043497 is 13.2% of average load 0.329115 LDB: Average compute 0.011203 is 3.4% of average load 0.329115 LDB: TIME 2687.29 LOAD: AVG 0.329115 MAX 0.36205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2687.3 LOAD: AVG 0.329115 MAX 0.36205 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2687.3 LOAD: AVG 0.329115 MAX 0.346726 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2687.3 LDB: =============== DONE WITH MIGRATION ================ 2687.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 38987000 104.307 -27.8329 586.022 -27.8329 246.026 -71.0345 586.022 -71.0345 430.603 GPRESSURE: 38987000 199.039 -250.431 584.455 55.0941 321.836 -64.5718 355.579 -110.704 325.165 PRESSAVG: 38987000 -23.7261 2.05108 -23.7864 2.05108 68.709 17.7774 -23.7864 17.7774 -4.44255 GPRESSAVG: 38987000 -24.0659 1.3289 -26.5906 0.840205 67.5688 16.6221 -22.7948 15.9288 -3.71852 TIMING: 38987000 CPU: 2689.16, 0.00943171/step Wall: 2689.16, 0.00943171/step, 28.8532 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38987000 1880.0054 10345.4195 6941.3394 86.4143 -81462.8659 760.4272 0.0000 0.0000 24451.0294 -36998.2307 310.7269 -61449.2600 -36814.4912 310.5264 260.3123 282.0133 351348.3078 13.5135 13.2615 PRESSURE: 38987500 -549.512 254.567 -105.011 254.567 -210.792 -186.619 -105.011 -186.619 -239.854 GPRESSURE: 38987500 -373.981 233.989 -187.805 232.117 -222.62 -29.5093 -244.087 -135.221 -345.893 PRESSAVG: 38987500 52.3406 22.9368 -26.7048 22.9368 42.8881 24.1906 -26.7048 24.1906 -17.9343 GPRESSAVG: 38987500 53.276 24.5164 -26.8 21.3389 42.3703 23.8551 -28.9485 25.1552 -16.5306 TIMING: 38987500 CPU: 2693.86, 0.00940781/step Wall: 2693.86, 0.00940781/step, 28.7787 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38987500 1924.2767 10450.7433 6882.5053 91.4104 -81248.1534 466.1932 0.0000 0.0000 24487.7504 -36945.2741 311.1935 -61433.0246 -36770.8916 309.7013 -333.3860 -314.1648 351847.1655 25.7648 26.3719 PRESSURE: 38988000 42.7148 48.7092 101.117 48.7092 82.406 183.432 101.117 183.432 522.02 GPRESSURE: 38988000 -11.3492 -2.32404 183.321 51.432 206.179 189.289 146.476 135.345 529.332 PRESSAVG: 38988000 1.41328 -26.4117 -0.0166767 -26.4117 -59.479 37.045 -0.0166766 37.045 -23.5856 GPRESSAVG: 38988000 0.593204 -26.7841 -0.390026 -28.946 -57.8952 36.5307 2.0655 35.3878 -21.49 TIMING: 38988000 CPU: 2698.59, 0.00946247/step Wall: 2698.59, 0.00946247/step, 28.9447 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38988000 1880.1145 10450.4407 6860.7855 71.8867 -81565.7510 873.3128 0.0000 0.0000 24533.4778 -36895.7329 311.7746 -61429.2107 -36717.5090 310.7255 215.7136 241.3873 350974.9414 -27.2171 -26.2640 LDB: ============= START OF LOAD BALANCING ============== 2701.99 LDB: ============== END OF LOAD BALANCING =============== 2701.99 LDB: =============== DONE WITH MIGRATION ================ 2701.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2702.37 LDB: Largest compute 1118 load 0.041439 is 12.6% of average load 0.329535 LDB: Average compute 0.011204 is 3.4% of average load 0.329535 LDB: TIME 2702.37 LOAD: AVG 0.329535 MAX 0.359188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2702.37 LOAD: AVG 0.329535 MAX 0.359188 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2702.38 LOAD: AVG 0.329535 MAX 0.347265 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2702.38 LDB: =============== DONE WITH MIGRATION ================ 2702.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 38988500 177.742 196.109 -184.384 196.109 92.2886 -520.16 -184.384 -520.16 133.288 GPRESSURE: 38988500 135.758 131.971 -193.608 110.504 218.938 -553.192 -144.071 -655.437 74.7787 PRESSAVG: 38988500 21.8464 -23.5671 -3.8136 -23.5671 21.4763 51.1438 -3.8136 51.1438 29.0867 GPRESSAVG: 38988500 22.7507 -23.8003 -4.19956 -22.3755 21.8751 50.8641 -4.10244 51.2402 29.5027 TIMING: 38988500 CPU: 2703.29, 0.00940222/step Wall: 2703.29, 0.00940222/step, 28.759 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38988500 1884.2011 10302.5830 6861.0650 97.9586 -81462.8856 557.8118 0.0000 0.0000 24511.6560 -37247.6101 311.4973 -61759.2661 -37068.1080 310.2718 134.4398 143.1580 350039.9830 24.1365 24.7095 PRESSURE: 38989000 626.706 253.248 -277.739 253.248 -310.311 118.013 -277.739 118.013 -24.1462 GPRESSURE: 38989000 517.849 303.837 -147.325 287.666 -264.384 190.259 -363.691 -51.3167 51.1397 PRESSAVG: 38989000 9.15547 -1.93816 -52.9849 -1.93816 11.6716 42.3811 -52.9849 42.3811 7.58874 GPRESSAVG: 38989000 11.3141 0.0984668 -50.9743 -2.3267 11.3565 42.9728 -54.3273 43.4846 7.88657 TIMING: 38989000 CPU: 2707.97, 0.00934708/step Wall: 2707.97, 0.00934708/step, 28.5891 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38989000 1884.4968 10370.1137 6921.7188 93.6426 -81196.2870 528.9398 0.0000 0.0000 24337.4884 -37059.8868 309.2840 -61397.3752 -36877.8449 309.5391 97.4165 101.5351 351150.1948 9.4719 10.1857 PRESSURE: 38989500 353.921 -71.0839 314.865 -71.0839 307.525 -76.5127 314.865 -76.5127 347.932 GPRESSURE: 38989500 410.311 -50.8158 226.507 -125.227 283.915 -193.013 272.876 -42.7335 383.304 PRESSAVG: 38989500 16.4256 8.59035 2.4773 8.59035 -26.897 -6.96863 2.4773 -6.96863 1.52013 GPRESSAVG: 38989500 15.9153 9.18096 2.33277 7.76874 -26.112 -7.63343 3.34288 -4.18382 2.07167 TIMING: 38989500 CPU: 2712.63, 0.00933098/step Wall: 2712.63, 0.00933098/step, 28.5386 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38989500 1950.4244 10297.0675 6894.5117 96.9580 -81575.4189 677.4516 0.0000 0.0000 24400.6403 -37258.3654 310.0865 -61659.0057 -37080.6439 309.7023 336.4596 359.1766 351367.8241 -2.9838 -2.7083 LDB: ============= START OF LOAD BALANCING ============== 2716.96 LDB: ============== END OF LOAD BALANCING =============== 2716.96 LDB: =============== DONE WITH MIGRATION ================ 2716.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2717.34 LDB: Largest compute 898 load 0.041898 is 12.8% of average load 0.327900 LDB: Average compute 0.011213 is 3.4% of average load 0.327900 LDB: TIME 2717.34 LOAD: AVG 0.3279 MAX 0.35557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2717.34 LOAD: AVG 0.3279 MAX 0.35557 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2717.34 LOAD: AVG 0.3279 MAX 0.345617 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2717.35 LDB: =============== DONE WITH MIGRATION ================ 2717.35 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 38990000 WRITING COORDINATES TO RESTART FILE AT STEP 38990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38990000 416.034 235.061 -158.983 235.061 -5.21112 197.104 -158.983 197.104 712.183 GPRESSURE: 38990000 481.228 276.138 -190.292 419.674 43.4014 153.569 -177.137 207.46 635.026 PRESSAVG: 38990000 -24.8729 -2.19043 -3.98031 -2.19043 8.81294 45.0188 -3.98031 45.0188 5.98923 GPRESSAVG: 38990000 -25.5714 -3.88725 -6.70378 -2.584 10.6281 45.032 -1.89981 45.1599 7.4098 TIMING: 38990000 CPU: 2717.35, 0.0094382/step Wall: 2717.35, 0.0094382/step, 28.8652 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38990000 1829.9658 10500.8010 6853.0473 78.0864 -81124.8331 625.2452 0.0000 0.0000 24260.6732 -36977.0142 308.3078 -61237.6874 -36800.3919 309.1036 374.3352 386.5517 350716.5832 -3.3569 -2.5112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38990000 PRESSURE: 38990500 260.234 -115.58 -13.1085 -115.58 98.4311 119.88 -13.1085 119.88 94.7284 GPRESSURE: 38990500 117.657 -308.474 22.7036 133.85 191.087 178.226 297.693 103.179 184.193 PRESSAVG: 38990500 -21.7092 36.766 -19.463 36.766 27.3446 52.7751 -19.463 52.7751 35.1539 GPRESSAVG: 38990500 -22.1739 37.2629 -16.5966 37.5302 27.8306 53.6643 -20.825 52.6263 33.0936 TIMING: 38990500 CPU: 2722.04, 0.00938034/step Wall: 2722.04, 0.00938034/step, 28.6869 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38990500 1894.6335 10589.5701 6967.7782 83.3735 -81385.8888 534.3092 0.0000 0.0000 24382.5016 -36933.7227 309.8560 -61316.2243 -36760.4950 310.6625 151.1312 164.3123 350289.3093 13.5964 12.9168 PRESSURE: 38991000 -318.996 -302.529 -61.8883 -302.529 -455.148 -164.883 -61.8883 -164.883 -26.8077 GPRESSURE: 38991000 -218.35 -240.565 -23.2841 -451.029 -377.774 -57.029 93.0401 -124.067 -120.56 PRESSAVG: 38991000 64.422 34.4249 2.97429 34.4249 -58.7509 19.3279 2.97429 19.3279 8.60217 GPRESSAVG: 38991000 65.1625 34.804 1.28918 36.3244 -60.2703 18.6667 3.25295 19.4886 9.92326 TIMING: 38991000 CPU: 2726.73, 0.00937614/step Wall: 2726.73, 0.00937614/step, 28.6728 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38991000 1902.1223 10479.5489 6929.1089 93.8461 -81468.7702 622.9300 0.0000 0.0000 24616.6590 -36824.5550 312.8317 -61441.2139 -36632.7384 311.3401 -266.9838 -238.8946 349813.9370 4.7578 4.9385 LDB: ============= START OF LOAD BALANCING ============== 2731.99 LDB: ============== END OF LOAD BALANCING =============== 2731.99 LDB: =============== DONE WITH MIGRATION ================ 2732 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2732.37 LDB: Largest compute 3380 load 0.042304 is 12.8% of average load 0.330660 LDB: Average compute 0.011262 is 3.4% of average load 0.330660 LDB: TIME 2732.38 LOAD: AVG 0.33066 MAX 0.359019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2732.38 LOAD: AVG 0.33066 MAX 0.359019 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2732.38 LOAD: AVG 0.33066 MAX 0.348548 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2732.38 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2732.39 PRESSURE: 38991500 162.21 163.315 107.391 163.315 -189.946 -194.027 107.391 -194.027 -445.347 GPRESSURE: 38991500 181.791 200.423 64.9477 313.776 -272.534 -324.444 172.146 18.6256 -393.11 PRESSAVG: 38991500 55.9182 -2.05193 27.3587 -2.05193 -56.6615 37.1834 27.3587 37.1834 -21.4844 GPRESSAVG: 38991500 54.1366 -4.88092 26.3485 -1.21767 -57.8319 37.7428 28.0237 37.3256 -19.7817 TIMING: 38991500 CPU: 2731.43, 0.00939178/step Wall: 2731.43, 0.00939178/step, 28.7193 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38991500 1904.0840 10458.2600 6885.6802 102.8130 -81395.8222 521.1857 0.0000 0.0000 24283.2585 -37240.5407 308.5948 -61523.7993 -37067.4728 310.3929 -157.6939 -161.2840 348697.7653 -7.4092 -7.8257 PRESSURE: 38992000 245.434 -82.4055 -10.2907 -82.4055 473.16 -177.758 -10.2907 -177.758 367.464 GPRESSURE: 38992000 329.851 -91.9018 17.7006 -115.453 511.289 -62.4419 -77.2825 -112.315 428.825 PRESSAVG: 38992000 32.5113 7.59855 42.8086 7.59855 -18.98 68.0705 42.8086 68.0705 6.50305 GPRESSAVG: 38992000 31.537 8.55684 39.9962 6.32082 -16.3433 69.8911 41.3994 68.1059 5.39631 TIMING: 38992000 CPU: 2736.12, 0.00938667/step Wall: 2736.12, 0.00938667/step, 28.7023 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38992000 1855.6815 10565.1814 6860.7998 87.9969 -81406.3943 512.1682 0.0000 0.0000 24443.1928 -37081.3738 310.6273 -61524.5665 -36913.9976 309.3492 362.0191 423.3215 349658.5606 6.6781 6.8633 PRESSURE: 38992500 89.5113 -62.8991 -26.1867 -62.8991 -471.987 38.3729 -26.1867 38.3729 519.252 GPRESSURE: 38992500 84.0419 -68.6282 28.1413 -305.142 -294.974 -27.738 10.6434 -46.6577 460.488 PRESSAVG: 38992500 -1.32651 -78.8264 54.9604 -78.8264 1.5369 -47.1174 54.9604 -47.1174 21.224 GPRESSAVG: 38992500 -0.064513 -81.2851 53.3839 -76.265 -0.416743 -44.9622 55.3745 -47.8041 20.714 TIMING: 38992500 CPU: 2740.81, 0.00937663/step Wall: 2740.81, 0.00937662/step, 28.6703 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38992500 1945.3168 10408.1543 6875.8014 92.8501 -81480.4970 542.0589 0.0000 0.0000 24398.1784 -37218.1372 310.0552 -61616.3156 -37041.6183 309.2482 45.5923 83.1853 349648.8587 7.1448 6.7443 LDB: ============= START OF LOAD BALANCING ============== 2747.04 LDB: ============== END OF LOAD BALANCING =============== 2747.04 LDB: =============== DONE WITH MIGRATION ================ 2747.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2747.42 LDB: Largest compute 216 load 0.042451 is 12.9% of average load 0.330190 LDB: Average compute 0.011256 is 3.4% of average load 0.330190 LDB: TIME 2747.42 LOAD: AVG 0.33019 MAX 0.364081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2747.43 LOAD: AVG 0.33019 MAX 0.364081 PROXIES: TOTAL 1098 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2747.43 LOAD: AVG 0.33019 MAX 0.348133 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2747.43 LDB: =============== DONE WITH MIGRATION ================ 2747.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 38993000 -380.935 -325.193 217.057 -325.193 212.157 -160.441 217.057 -160.441 -270.357 GPRESSURE: 38993000 -418.511 -185.725 161.112 -295.311 166.612 -231.202 155.762 -250.212 -151.812 PRESSAVG: 38993000 28.0751 -20.2403 46.6671 -20.2403 -67.7108 -34.4549 46.6671 -34.4549 -18.6115 GPRESSAVG: 38993000 28.4752 -17.888 47.2719 -22.2989 -67.2469 -34.8348 46.5117 -35.2226 -18.6521 TIMING: 38993000 CPU: 2745.53, 0.00944801/step Wall: 2745.53, 0.00944801/step, 28.8873 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38993000 1934.4627 10561.7287 6900.0249 85.8359 -81705.7941 565.1276 0.0000 0.0000 24535.2396 -37123.3748 311.7970 -61658.6144 -36941.0262 310.4319 -146.3782 -134.5702 349694.3315 -19.4157 -19.1413 PRESSURE: 38993500 -57.6859 128.308 164.446 128.308 -213.722 -129.261 164.446 -129.261 -96.8923 GPRESSURE: 38993500 -0.457325 183.695 249.605 129.195 -281.171 -23.5133 218.53 -43.5386 -27.5428 PRESSAVG: 38993500 -22.2422 15.4574 -39.0108 15.4574 23.2639 -52.2937 -39.0108 -52.2937 -7.88853 GPRESSAVG: 38993500 -21.9761 14.5044 -38.3689 16.0217 25.1361 -50.0759 -38.71 -48.6324 -9.30345 TIMING: 38993500 CPU: 2750.22, 0.00938167/step Wall: 2750.22, 0.00938167/step, 28.6831 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38993500 1908.7480 10355.2208 6898.1676 99.1205 -81146.4870 538.6974 0.0000 0.0000 24435.2643 -36911.2685 310.5265 -61346.5328 -36728.1708 310.4295 -122.7666 -103.0570 350634.4829 -2.2889 -2.0478 PRESSURE: 38994000 20.7632 36.9119 -199.424 36.9119 6.40113 34.6816 -199.424 34.6816 363.558 GPRESSURE: 38994000 -35.7366 75.2782 -278.508 160.205 141.589 105.091 -18.3587 -49.2731 329.878 PRESSAVG: 38994000 66.5638 -52.7452 -36.3343 -52.7452 -55.4547 12.2815 -36.3343 12.2815 19.9932 GPRESSAVG: 38994000 65.4725 -53.2937 -35.7496 -52.8294 -55.2169 10.8075 -35.5624 11.183 20.7575 TIMING: 38994000 CPU: 2754.91, 0.00938196/step Wall: 2754.91, 0.00938196/step, 28.6827 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38994000 1857.5093 10362.7046 6926.0644 84.3504 -81297.2002 665.0982 0.0000 0.0000 24293.6729 -37107.8004 308.7272 -61401.4733 -36926.7123 310.0336 130.2409 145.2435 350477.4113 10.3674 10.3377 PRESSURE: 38994500 19.8859 115.584 223.365 115.584 -60.331 -118.165 223.365 -118.165 63.5346 GPRESSURE: 38994500 -61.0292 85.613 43.3653 220.232 -35.3373 -88.0668 178.723 -22.9545 178.232 PRESSAVG: 38994500 -37.4512 -8.78539 -27.923 -8.78539 27.0549 25.7298 -27.923 25.7298 -33.5022 GPRESSAVG: 38994500 -39.2782 -6.82387 -29.5044 -11.6325 25.9897 26.6431 -26.6189 25.5749 -31.5032 TIMING: 38994500 CPU: 2759.59, 0.00936001/step Wall: 2759.59, 0.00936001/step, 28.6143 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38994500 1929.9417 10405.3225 6935.7715 77.9701 -81355.1211 577.1885 0.0000 0.0000 24312.6116 -37116.3152 308.9678 -61428.9268 -36946.3648 308.9962 7.6965 27.2884 350005.2378 -14.6329 -14.9306 LDB: ============= START OF LOAD BALANCING ============== 2762.06 LDB: ============== END OF LOAD BALANCING =============== 2762.06 LDB: =============== DONE WITH MIGRATION ================ 2762.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2762.43 LDB: Largest compute 3083 load 0.040990 is 12.4% of average load 0.329819 LDB: Average compute 0.011258 is 3.4% of average load 0.329819 LDB: TIME 2762.43 LOAD: AVG 0.329819 MAX 0.356618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2762.44 LOAD: AVG 0.329819 MAX 0.356618 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2762.44 LOAD: AVG 0.329819 MAX 0.347671 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2762.44 LDB: =============== DONE WITH MIGRATION ================ 2762.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 38995000 114.685 -186.675 -273.352 -186.675 -604.067 -237.928 -273.352 -237.928 -458.904 GPRESSURE: 38995000 -59.2946 -130.639 -307.736 -209.482 -427.412 -186.901 -75.163 -202.817 -357.345 PRESSAVG: 38995000 -53.6951 -20.1201 1.36088 -20.1201 50.1499 -28.9403 1.36088 -28.9403 3.13477 GPRESSAVG: 38995000 -55.5347 -21.0651 3.22104 -18.9624 50.9625 -29.6423 0.560544 -26.1948 3.3936 TIMING: 38995000 CPU: 2764.3, 0.009405/step Wall: 2764.3, 0.009405/step, 28.7506 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38995000 1967.0553 10412.5125 6932.5691 93.9461 -80904.6473 435.3996 0.0000 0.0000 24644.2503 -36418.9145 313.1823 -61063.1648 -36241.8169 311.2055 -316.0952 -281.3504 351252.4905 -0.1368 -0.3929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38995000 WRITING COORDINATES TO DCD FILE AT STEP 38995000 WRITING COORDINATES TO RESTART FILE AT STEP 38995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38995500 187.487 433.875 55.9799 433.875 -121.098 366.893 55.9799 366.893 351.563 GPRESSURE: 38995500 259.702 358.288 79.6888 443.22 24.4471 295.38 163.459 257.092 161.191 PRESSAVG: 38995500 48.2701 -86.4885 -28.23 -86.4885 -4.22334 25.0259 -28.23 25.0259 21.8615 GPRESSAVG: 38995500 49.3085 -84.9924 -28.0701 -85.5337 -4.03724 24.6538 -26.6775 23.6499 22.3154 TIMING: 38995500 CPU: 2769.04, 0.00949679/step Wall: 2769.04, 0.00949679/step, 29.0298 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38995500 1910.5869 10488.3705 6891.1271 87.3406 -81273.8513 632.5804 0.0000 0.0000 24612.1107 -36651.7352 312.7739 -61263.8458 -36459.2079 311.9655 139.3171 148.4469 350907.1295 21.9694 22.5289 PRESSURE: 38996000 218.79 -207.595 -88.4083 -207.595 387.645 119.036 -88.4083 119.036 -145.884 GPRESSURE: 38996000 148.687 -70.1765 -125.715 -162.258 372.606 161.661 -115.688 19.7267 6.37302 PRESSAVG: 38996000 -41.2566 -30.1323 -28.8429 -30.1323 0.36409 18.7019 -28.8429 18.7019 8.23245 GPRESSAVG: 38996000 -44.1685 -29.8436 -28.3301 -30.2174 -0.755187 17.7444 -28.5912 19.5242 7.72793 TIMING: 38996000 CPU: 2773.79, 0.00948438/step Wall: 2773.79, 0.00948438/step, 28.9906 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38996000 1917.7559 10360.8952 6928.9836 95.0143 -81217.8703 501.5900 0.0000 0.0000 24406.5931 -37007.0381 310.1622 -61413.6312 -36824.6349 311.1364 153.5173 175.8888 350856.0206 -10.8867 -12.3986 LDB: ============= START OF LOAD BALANCING ============== 2777.23 LDB: ============== END OF LOAD BALANCING =============== 2777.23 LDB: =============== DONE WITH MIGRATION ================ 2777.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2777.61 LDB: Largest compute 1118 load 0.043520 is 13.3% of average load 0.328105 LDB: Average compute 0.011223 is 3.4% of average load 0.328105 LDB: TIME 2777.61 LOAD: AVG 0.328105 MAX 0.362377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2777.61 LOAD: AVG 0.328105 MAX 0.362377 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2777.62 LOAD: AVG 0.328105 MAX 0.34566 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2777.62 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2777.62 PRESSURE: 38996500 223.91 354.323 123.532 354.323 -133.718 198.288 123.532 198.288 242.776 GPRESSURE: 38996500 220.738 312.345 35.4684 261.417 -123.66 145.499 113.233 45.1394 255.446 PRESSAVG: 38996500 54.8961 17.2457 27.4655 17.2457 -7.61514 5.94685 27.4655 5.94685 -15.2982 GPRESSAVG: 38996500 53.6581 17.9096 27.5939 17.1951 -8.89827 6.02847 28.8567 5.25038 -14.271 TIMING: 38996500 CPU: 2778.54, 0.00949958/step Wall: 2778.54, 0.00949958/step, 29.0357 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38996500 1900.9988 10346.7824 6944.4659 81.6407 -81380.9249 648.6382 0.0000 0.0000 24484.6949 -36973.7040 311.1547 -61458.3989 -36788.5916 310.4084 110.9891 117.5081 349664.7678 10.6609 10.1629 PRESSURE: 38997000 -144.363 160.289 -41.3804 160.289 334.957 416.163 -41.3804 416.163 -105.21 GPRESSURE: 38997000 -52.7797 244.459 60.2244 27.598 184.781 344.778 -262.628 281.755 54.3425 PRESSAVG: 38997000 32.0923 -13.6905 -36.2013 -13.6905 5.96368 -20.3957 -36.2013 -20.3957 -7.25375 GPRESSAVG: 38997000 31.5143 -13.9861 -35.8034 -13.7601 7.49946 -21.89 -35.9689 -21.0022 -7.01074 TIMING: 38997000 CPU: 2783.23, 0.00937748/step Wall: 2783.23, 0.00937748/step, 28.6612 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38997000 1911.1541 10580.8326 6880.6937 85.6813 -81303.5649 565.8823 0.0000 0.0000 24363.7121 -36915.6089 309.6172 -61279.3210 -36740.2273 310.4215 28.4614 62.1145 349812.9032 10.2674 10.6677 PRESSURE: 38997500 -113.197 422.689 -219.823 422.689 108.627 -418.038 -219.823 -418.038 529.894 GPRESSURE: 38997500 -63.8649 414.079 -380.364 519.612 204.198 -413.014 -284.731 -298.826 444.245 PRESSAVG: 38997500 5.986 10.8204 -26.4846 10.8204 13.6257 -1.18884 -26.4846 -1.18884 17.3164 GPRESSAVG: 38997500 4.72182 9.74397 -27.8893 12.7191 15.0791 -0.966828 -26.1342 -1.13704 17.8788 TIMING: 38997500 CPU: 2787.9, 0.00935512/step Wall: 2787.9, 0.00935512/step, 28.5916 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38997500 1849.1563 10437.9643 6881.5056 84.1250 -81333.7145 555.8961 0.0000 0.0000 24507.8369 -37017.2302 311.4488 -61525.0672 -36834.5192 310.6903 175.1083 194.8596 350859.6843 12.3094 12.5599 LDB: ============= START OF LOAD BALANCING ============== 2792.24 LDB: ============== END OF LOAD BALANCING =============== 2792.24 LDB: =============== DONE WITH MIGRATION ================ 2792.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2792.62 LDB: Largest compute 1316 load 0.043688 is 13.3% of average load 0.329394 LDB: Average compute 0.011246 is 3.4% of average load 0.329394 LDB: TIME 2792.62 LOAD: AVG 0.329394 MAX 0.357437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2792.62 LOAD: AVG 0.329394 MAX 0.357437 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2792.63 LOAD: AVG 0.329394 MAX 0.34731 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2792.63 LDB: =============== DONE WITH MIGRATION ================ 2792.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 38998000 211.502 215.029 419.182 215.029 225.183 -358.62 419.182 -358.62 -40.0023 GPRESSURE: 38998000 355.452 361.109 403.644 37.0674 165.827 -376.398 377.263 -285.706 -48.2889 PRESSAVG: 38998000 -2.55568 1.87448 14.1076 1.87448 5.63318 -33.7527 14.1076 -33.7527 -6.65226 GPRESSAVG: 38998000 -1.73169 3.4645 17.2669 1.99207 6.85301 -33.5516 12.585 -34.1558 -8.64349 TIMING: 38998000 CPU: 2792.62, 0.00942947/step Wall: 2792.62, 0.00942947/step, 28.8175 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38998000 1899.1894 10287.8937 6923.0457 95.2007 -81311.5771 567.4340 0.0000 0.0000 24601.7069 -36937.1067 312.6417 -61538.8136 -36753.3463 310.1159 132.2275 157.6633 348716.9407 -1.1916 -1.1741 PRESSURE: 38998500 237.594 -22.1539 -124.952 -22.1539 -354.573 -489.77 -124.952 -489.77 -172.316 GPRESSURE: 38998500 108.895 -3.89 52.5985 -35.8759 -235.807 -487.971 -29.6704 -367.876 -73.9249 PRESSAVG: 38998500 -8.42114 -4.09736 -15.5026 -4.09736 4.64055 -47.4787 -15.5026 -47.4787 -11.1918 GPRESSAVG: 38998500 -8.55895 -4.42742 -16.7693 -4.00922 5.04905 -46.097 -16.7375 -47.4935 -10.3821 TIMING: 38998500 CPU: 2797.32, 0.00940359/step Wall: 2797.32, 0.00940359/step, 28.7371 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38998500 1864.0927 10446.3163 6912.3682 91.3019 -81140.2332 388.0683 0.0000 0.0000 24504.8672 -36933.2185 311.4110 -61438.0857 -36757.5117 310.5837 -96.4316 -66.9456 350337.1170 -4.9908 -4.6307 PRESSURE: 38999000 252.708 -47.9618 -353.858 -47.9618 -40.1655 -257.97 -353.858 -257.97 -265.406 GPRESSURE: 38999000 234.511 -19.8946 -334.287 164.421 -145.764 -32.9313 -318.313 -252.335 -117.352 PRESSAVG: 38999000 -37.7668 15.15 28.5018 15.15 -28.3676 -66.8663 28.5018 -66.8663 18.8565 GPRESSAVG: 38999000 -38.4536 15.1566 25.6573 13.5686 -26.9695 -67.799 29.6476 -67.1986 18.5964 TIMING: 38999000 CPU: 2802, 0.00935738/step Wall: 2802, 0.00935738/step, 28.5946 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38999000 1874.2466 10646.6030 6883.4888 85.2271 -81346.3896 691.7326 0.0000 0.0000 24588.4346 -36576.6570 312.4730 -61165.0916 -36402.6887 311.8370 -17.6211 -9.5349 351010.5417 -15.7593 -15.6089 LDB: ============= START OF LOAD BALANCING ============== 2807.27 LDB: ============== END OF LOAD BALANCING =============== 2807.27 LDB: =============== DONE WITH MIGRATION ================ 2807.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2807.65 LDB: Largest compute 898 load 0.040668 is 12.3% of average load 0.330168 LDB: Average compute 0.011259 is 3.4% of average load 0.330168 LDB: TIME 2807.65 LOAD: AVG 0.330168 MAX 0.358691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2807.66 LOAD: AVG 0.330168 MAX 0.358691 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2807.66 LOAD: AVG 0.330168 MAX 0.347924 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2807.66 LDB: =============== DONE WITH MIGRATION ================ 2807.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 38999500 -174.896 140.812 385.245 140.812 -289.158 53.5396 385.245 53.5396 -97.9518 GPRESSURE: 38999500 -138.962 135.426 313.629 115.093 -220.146 1.99082 403.381 -45.7905 -99.1433 PRESSAVG: 38999500 103.056 5.66637 -63.7047 5.66637 -122.136 -22.2785 -63.7047 -22.2785 6.35353 GPRESSAVG: 38999500 101.689 4.98686 -62.4646 9.12052 -121.408 -21.438 -63.5619 -22.99 7.08691 TIMING: 38999500 CPU: 2806.69, 0.00938061/step Wall: 2806.69, 0.0093806/step, 28.6643 hours remaining, 3787.394531 MB of memory in use. ENERGY: 38999500 1903.8818 10436.2538 6897.1555 95.3399 -81333.0975 581.0526 0.0000 0.0000 24285.9673 -37133.4466 308.6292 -61419.4138 -36957.3338 311.4616 -187.3351 -152.7503 350201.3644 -4.2423 -4.2107 PRESSURE: 39000000 354.126 208.865 206.182 208.865 -295.382 483.191 206.182 483.191 34.7924 GPRESSURE: 39000000 382.397 71.8703 208.007 273.749 -83.2659 348.702 91.7978 386.679 -53.3862 PRESSAVG: 39000000 57.6561 17.0904 21.3341 17.0904 -41.8972 26.6666 21.3341 26.6666 16.6619 GPRESSAVG: 39000000 58.3241 17.5686 20.3444 17.0474 -41.3067 25.4587 21.5605 25.5037 17.39 TIMING: 39000000 CPU: 2811.4, 0.00942445/step Wall: 2811.4, 0.00942445/step, 28.7969 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39000000 1909.8690 10368.1925 6889.6830 82.0453 -81336.6188 706.6025 0.0000 0.0000 24325.8965 -37054.3300 309.1367 -61380.2265 -36876.6063 309.7895 31.1787 81.9149 350197.6444 10.8069 11.4691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000000 WRITING COORDINATES TO DCD FILE AT STEP 39000000 WRITING COORDINATES TO RESTART FILE AT STEP 39000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39000500 -84.6249 -105.913 -266.733 -105.913 335.515 -80.0603 -266.733 -80.0603 286.874 GPRESSURE: 39000500 16.2045 39.4626 -279.455 11.2622 270.629 -207.567 -232.511 -50.9363 316.208 PRESSAVG: 39000500 -5.436 -7.92957 9.27791 -7.92957 -15.5301 -7.88005 9.27791 -7.88005 -16.8811 GPRESSAVG: 39000500 -7.07486 -9.15028 8.10747 -8.60836 -14.9931 -7.50185 10.4485 -6.67549 -18.5462 TIMING: 39000500 CPU: 2816.14, 0.00947139/step Wall: 2816.14, 0.00947139/step, 28.939 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39000500 1933.2309 10356.5342 6919.7846 98.6181 -81225.9233 607.0258 0.0000 0.0000 24396.5657 -36914.1640 310.0347 -61310.7297 -36742.3946 309.5687 179.2549 201.0136 350479.9562 -12.6158 -13.5380 LDB: ============= START OF LOAD BALANCING ============== 2822.35 LDB: ============== END OF LOAD BALANCING =============== 2822.35 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2822.36 LDB: ============= START OF LOAD BALANCING ============== 2822.73 LDB: Largest compute 3020 load 0.040857 is 12.4% of average load 0.329605 LDB: Average compute 0.011226 is 3.4% of average load 0.329605 LDB: TIME 2822.73 LOAD: AVG 0.329605 MAX 0.365449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2822.74 LOAD: AVG 0.329605 MAX 0.365449 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2822.74 LOAD: AVG 0.329605 MAX 0.347385 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2822.74 LDB: =============== DONE WITH MIGRATION ================ 2822.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 39001000 -154.22 -73.7643 41.1523 -73.7643 -343.656 -259.287 41.1523 -259.287 152.974 GPRESSURE: 39001000 -228.756 43.1755 -3.93114 11.3183 -219.312 -148.801 -16.7112 -36.3629 160.011 PRESSAVG: 39001000 -11.0734 39.5472 -2.50495 39.5472 7.96204 -35.019 -2.50495 -35.019 -11.7414 GPRESSAVG: 39001000 -12.1376 39.6377 -1.62811 40.6168 7.93654 -35.494 -5.0965 -36.1317 -12.7107 TIMING: 39001000 CPU: 2820.84, 0.0094174/step Wall: 2820.84, 0.0094174/step, 28.7728 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39001000 1892.9046 10394.9831 6907.9543 77.7324 -81648.8959 636.5471 0.0000 0.0000 24501.6246 -37237.1497 311.3698 -61738.7743 -37062.8139 310.5785 -114.9674 -96.0192 350188.6630 -4.9509 -5.6373 PRESSURE: 39001500 -959.841 -95.7422 -172.854 -95.7422 153.781 -151.342 -172.854 -151.342 -725.686 GPRESSURE: 39001500 -1011.55 -111.258 -129.576 54.5286 87.5653 -88.7276 -235.348 -256.212 -567.266 PRESSAVG: 39001500 -2.83074 2.58494 -53.7809 2.58494 -47.8618 -6.17654 -53.7809 -6.17654 -14.6536 GPRESSAVG: 39001500 -2.3917 0.559181 -54.1772 3.84767 -48.3467 -5.95277 -52.7786 -5.6491 -14.5375 TIMING: 39001500 CPU: 2825.51, 0.00933149/step Wall: 2825.51, 0.00933149/step, 28.509 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39001500 1949.9853 10478.7349 6918.5485 93.6400 -81686.3218 639.6204 0.0000 0.0000 24287.8723 -37317.9206 308.6534 -61605.7928 -37142.6628 309.2228 -510.5822 -497.0850 350099.8086 -21.7820 -21.7586 PRESSURE: 39002000 41.8797 243.602 439.792 243.602 -165.253 167.764 439.792 167.764 -417.968 GPRESSURE: 39002000 44.4497 238.454 393.087 316.302 -99.5312 87.7843 511.916 44.0389 -432.519 PRESSAVG: 39002000 49.6805 51.0486 -13.2079 51.0486 -59.6874 -34.2956 -13.2079 -34.2956 -22.6803 GPRESSAVG: 39002000 48.2969 50.7339 -12.2418 49.2351 -59.408 -34.3564 -12.0963 -33.992 -24.4203 TIMING: 39002000 CPU: 2830.21, 0.00939997/step Wall: 2830.21, 0.00939997/step, 28.7169 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39002000 1922.0993 10424.7210 6907.5879 107.1377 -81655.4198 771.8232 0.0000 0.0000 24317.8026 -37204.2481 309.0338 -61522.0507 -37022.7449 309.4228 -180.4471 -162.5335 350364.7645 -10.8957 -11.8438 PRESSURE: 39002500 -286.829 -167.863 292.699 -167.863 -390.017 -79.3367 292.699 -79.3367 -63.7995 GPRESSURE: 39002500 -381.2 62.8134 195.422 -227.161 -163.617 133.545 113.798 -90.926 -106.605 PRESSAVG: 39002500 12.838 44.4503 -13.642 44.4503 18.5432 -20.1118 -13.642 -20.1118 1.43148 GPRESSAVG: 39002500 12.0569 44.1004 -13.9715 45.4942 17.0396 -19.7039 -13.3032 -21.4438 2.96984 TIMING: 39002500 CPU: 2834.93, 0.00944354/step Wall: 2834.93, 0.00944354/step, 28.8487 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39002500 1961.5317 10397.5186 6927.2787 95.3584 -81455.2533 679.1750 0.0000 0.0000 24172.1974 -37222.1934 307.1834 -61394.3908 -37057.5504 309.0242 -246.8818 -217.1406 350367.3204 10.9376 10.6888 LDB: ============= START OF LOAD BALANCING ============== 2837.4 LDB: ============== END OF LOAD BALANCING =============== 2837.4 LDB: =============== DONE WITH MIGRATION ================ 2837.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2837.77 LDB: Largest compute 744 load 0.040907 is 12.4% of average load 0.330063 LDB: Average compute 0.011247 is 3.4% of average load 0.330063 LDB: TIME 2837.78 LOAD: AVG 0.330063 MAX 0.353562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2837.78 LOAD: AVG 0.330063 MAX 0.353562 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2837.78 LOAD: AVG 0.330063 MAX 0.347822 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2837.78 LDB: =============== DONE WITH MIGRATION ================ 2837.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39003000 172.196 86.6929 172.685 86.6929 401.662 -370.086 172.685 -370.086 74.9251 GPRESSURE: 39003000 283.762 62.2192 87.3623 76.2694 373.376 -376.122 12.343 -167.759 27.4218 PRESSAVG: 39003000 -5.1474 65.7045 67.8462 65.7045 47.0627 -13.1479 67.8462 -13.1479 -11.7151 GPRESSAVG: 39003000 -5.35887 65.428 67.7978 65.5782 47.3161 -13.1644 67.0458 -11.5823 -10.123 TIMING: 39003000 CPU: 2839.61, 0.00935443/step Wall: 2839.61, 0.00935443/step, 28.5752 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39003000 2001.1364 10344.3020 6920.8925 89.7980 -81667.9077 809.1557 0.0000 0.0000 24374.5158 -37128.1074 309.7545 -61502.6232 -36960.3984 309.7429 216.2609 228.1867 351341.3220 10.0667 10.6114 PRESSURE: 39003500 132.825 35.9822 142.412 35.9822 177.82 -78.1537 142.412 -78.1537 338.254 GPRESSURE: 39003500 176.605 -45.6499 339.421 172.493 314.002 -81.9527 53.791 33.8581 262.259 PRESSAVG: 39003500 18.0103 31.9763 65.3248 31.9763 -44.6262 28.2192 65.3248 28.2192 28.7642 GPRESSAVG: 39003500 17.5556 32.9664 62.5044 30.1842 -43.723 28.2941 63.6519 26.7753 26.3995 TIMING: 39003500 CPU: 2844.27, 0.00932342/step Wall: 2844.27, 0.00932342/step, 28.4792 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39003500 1883.0832 10332.1844 6880.4790 94.8124 -81679.9240 753.6630 0.0000 0.0000 24443.9177 -37291.7843 310.6365 -61735.7021 -37104.4763 309.2225 216.2994 250.9554 349196.0928 0.7161 0.0774 PRESSURE: 39004000 137.583 22.124 -114.551 22.124 372.469 -149.108 -114.551 -149.108 -443.896 GPRESSURE: 39004000 185.956 -63.2918 -98.8162 -53.3674 337.805 -78.5058 4.74521 -81.0098 -339.156 PRESSAVG: 39004000 12.1809 -2.69807 22.1279 -2.69807 -31.9513 -24.4256 22.1279 -24.4256 -4.07224 GPRESSAVG: 39004000 13.881 -4.61394 23.5981 -2.98941 -33.1986 -23.121 21.7873 -24.0793 -3.7646 TIMING: 39004000 CPU: 2848.97, 0.00940272/step Wall: 2848.97, 0.00940272/step, 28.7201 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39004000 1892.8283 10464.4658 6886.1655 91.6131 -81584.5464 592.3445 0.0000 0.0000 24429.2711 -37227.8582 310.4504 -61657.1293 -37056.1233 309.2476 22.0519 61.5349 349505.2415 -7.9476 -7.6941 LDB: ============= START OF LOAD BALANCING ============== 2852.37 LDB: ============== END OF LOAD BALANCING =============== 2852.37 LDB: =============== DONE WITH MIGRATION ================ 2852.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2852.75 LDB: Largest compute 1184 load 0.042031 is 12.7% of average load 0.330225 LDB: Average compute 0.011269 is 3.4% of average load 0.330225 LDB: TIME 2852.75 LOAD: AVG 0.330225 MAX 0.358192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2852.76 LOAD: AVG 0.330225 MAX 0.358192 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2852.76 LOAD: AVG 0.330225 MAX 0.347879 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2852.76 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2852.76 PRESSURE: 39004500 385.481 -40.0963 255.771 -40.0963 455.08 -57.6702 255.771 -57.6702 117.321 GPRESSURE: 39004500 431.658 -200.053 297.91 10.3892 359.999 -145.057 -21.6326 -88.6535 161.977 PRESSAVG: 39004500 31.8283 29.0525 39.925 29.0525 -22.387 7.73421 39.925 7.73421 -15.4468 GPRESSAVG: 39004500 31.4103 30.0477 39.4141 26.3613 -21.8432 7.25875 40.3671 7.82057 -15.7875 TIMING: 39004500 CPU: 2853.66, 0.00938281/step Wall: 2853.66, 0.00938281/step, 28.658 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39004500 1847.3310 10477.9422 6947.1656 99.6886 -81600.3696 597.0229 0.0000 0.0000 24480.8346 -37150.3847 311.1056 -61631.2192 -36965.9073 309.9652 319.2937 317.8777 350331.2419 -2.0018 -2.0735 WRITING COORDINATES TO DCD FILE AT STEP 39005000 WRITING COORDINATES TO RESTART FILE AT STEP 39005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39005000 -175.578 -299.078 143.989 -299.078 726.644 -246.143 143.989 -246.143 19.5418 GPRESSURE: 39005000 69.1292 -254.992 -26.1244 -159.576 611.842 -150.243 99.8012 -289.326 38.9818 PRESSAVG: 39005000 2.32505 6.99432 41.4512 6.99432 31.0605 -15.4254 41.4512 -15.4254 3.35552 GPRESSAVG: 39005000 4.50387 7.67987 43.2018 7.26044 31.8823 -16.6964 42.7129 -13.7139 1.56636 TIMING: 39005000 CPU: 2858.38, 0.00944188/step Wall: 2858.38, 0.00944188/step, 28.8371 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39005000 1936.8029 10321.5132 6954.0057 95.8932 -81590.1926 749.8929 0.0000 0.0000 24321.0795 -37211.0052 309.0754 -61532.0847 -37030.4330 309.6695 190.2029 239.9844 349831.9179 12.2470 12.6508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39005000 PRESSURE: 39005500 -708.106 71.531 52.143 71.531 -74.5139 -87.4619 52.143 -87.4619 189.129 GPRESSURE: 39005500 -567.642 -32.5978 88.3532 60.0062 -146.594 -32.8305 78.5293 -114.997 180.303 PRESSAVG: 39005500 -30.6443 37.0548 1.23842 37.0548 38.6943 -34.584 1.23842 -34.584 -4.03464 GPRESSAVG: 39005500 -31.8647 34.6421 0.960689 37.9138 38.0786 -34.2953 -0.447345 -33.1941 -1.98156 TIMING: 39005500 CPU: 2863.06, 0.0093511/step Wall: 2863.06, 0.0093511/step, 28.5585 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39005500 1888.8626 10395.9581 6928.1313 79.5465 -81538.8304 524.8562 0.0000 0.0000 24359.6353 -37361.8405 309.5654 -61721.4758 -37186.3609 309.4609 -197.8304 -177.9773 350995.4526 1.3384 1.4108 LDB: ============= START OF LOAD BALANCING ============== 2867.4 LDB: ============== END OF LOAD BALANCING =============== 2867.4 LDB: =============== DONE WITH MIGRATION ================ 2867.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2867.77 LDB: Largest compute 1536 load 0.039645 is 12.0% of average load 0.329351 LDB: Average compute 0.011268 is 3.4% of average load 0.329351 LDB: TIME 2867.77 LOAD: AVG 0.329351 MAX 0.3565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2867.78 LOAD: AVG 0.329351 MAX 0.3565 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2867.78 LOAD: AVG 0.329351 MAX 0.34726 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2867.78 LDB: =============== DONE WITH MIGRATION ================ 2867.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 39006000 127.467 -36.9418 -11.0702 -36.9418 294.861 -10.3116 -11.0702 -10.3116 -103.747 GPRESSURE: 39006000 202.681 -89.4598 -35.5421 -16.448 285.363 -40.0343 155.531 56.4897 -83.515 PRESSAVG: 39006000 -5.50473 14.3406 18.16 14.3406 5.17998 24.7613 18.16 24.7613 42.8661 GPRESSAVG: 39006000 -4.68552 16.1289 19.1694 13.5148 4.16679 24.8689 19.934 25.7666 41.5328 TIMING: 39006000 CPU: 2867.75, 0.00938075/step Wall: 2867.75, 0.00938075/step, 28.6478 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39006000 1900.0759 10357.5053 6876.7673 89.4023 -81159.3693 581.8471 0.0000 0.0000 24295.4425 -37058.3289 308.7496 -61353.7714 -36878.5163 309.1603 106.1934 134.8429 352115.3332 14.1804 13.6714 PRESSURE: 39006500 625.367 -177.21 -227.023 -177.21 452.604 -48.9506 -227.023 -48.9506 -0.340262 GPRESSURE: 39006500 504.774 -150.184 -321.517 -34.5078 486.37 -45.4959 -109.038 -204.782 177.669 PRESSAVG: 39006500 19.708 26.4778 10.3063 26.4778 71.5597 -18.312 10.3063 -18.312 -19.0491 GPRESSAVG: 39006500 18.1263 28.4701 9.567 27.4923 68.5345 -17.4056 11.4572 -19.626 -18.2936 TIMING: 39006500 CPU: 2872.41, 0.00931355/step Wall: 2872.41, 0.00931355/step, 28.4413 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39006500 1905.7956 10341.5668 6974.2907 88.4000 -81202.4937 675.5009 0.0000 0.0000 24465.2295 -36751.7103 310.9073 -61216.9398 -36573.3689 309.9275 359.2102 389.6045 350986.1142 24.0729 22.7891 PRESSURE: 39007000 -317.006 -8.43688 -16.6942 -8.43688 482.309 -265.81 -16.6942 -265.81 82.9068 GPRESSURE: 39007000 -320.098 -13.0405 -62.4667 92.8613 575.4 -285.754 190.865 -129.346 81.8316 PRESSAVG: 39007000 -9.72835 42.5159 16.8111 42.5159 31.9218 -13.4077 16.8111 -13.4077 -12.6832 GPRESSAVG: 39007000 -9.48075 43.2345 15.928 42.83 29.2546 -12.2476 15.5628 -11.8426 -11.6852 TIMING: 39007000 CPU: 2877.09, 0.00936864/step Wall: 2877.09, 0.00936864/step, 28.6082 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39007000 1903.9958 10391.8487 6926.0962 91.0044 -81298.5620 683.2418 0.0000 0.0000 24221.1061 -37081.2690 307.8050 -61302.3751 -36915.0143 310.3441 82.7366 112.3779 349972.7348 3.1701 2.6962 LDB: ============= START OF LOAD BALANCING ============== 2882.36 LDB: ============== END OF LOAD BALANCING =============== 2882.36 LDB: =============== DONE WITH MIGRATION ================ 2882.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2882.73 LDB: Largest compute 216 load 0.040712 is 12.4% of average load 0.328955 LDB: Average compute 0.011229 is 3.4% of average load 0.328955 LDB: TIME 2882.73 LOAD: AVG 0.328955 MAX 0.35307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2882.73 LOAD: AVG 0.328955 MAX 0.35307 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2882.74 LOAD: AVG 0.328955 MAX 0.346831 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2882.74 LDB: =============== DONE WITH MIGRATION ================ 2882.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 39007500 -225.804 -19.285 116.749 -19.285 -13.5596 77.4944 116.749 77.4944 -161.792 GPRESSURE: 39007500 -262.599 -29.167 -14.9539 54.8386 5.96114 109.691 245.309 118.799 -80.8723 PRESSAVG: 39007500 -50.678 -20.794 14.1832 -20.794 22.8964 -0.829642 14.1832 -0.829642 -0.13759 GPRESSAVG: 39007500 -52.1126 -20.5982 15.0925 -21.4312 21.8248 1.3501 14.0413 -0.227325 -0.324592 TIMING: 39007500 CPU: 2881.76, 0.00934354/step Wall: 2881.76, 0.00934354/step, 28.5302 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39007500 1869.4934 10505.1300 6938.4832 86.1932 -81336.2556 620.9684 0.0000 0.0000 24482.4593 -36833.5281 311.1263 -61315.9874 -36668.8064 311.2387 -133.7185 -112.5035 350842.9171 -9.3064 -10.2041 PRESSURE: 39008000 -34.0365 -127.288 134.132 -127.288 4.99636 163.045 134.132 163.045 47.8464 GPRESSURE: 39008000 23.357 -36.4154 129.903 -88.8791 16.5076 138.918 -8.61668 15.4101 1.1368 PRESSAVG: 39008000 42.266 -5.186 -54.7722 -5.186 -16.6289 46.4419 -54.7722 46.4419 13.2238 GPRESSAVG: 39008000 41.5934 -7.35981 -55.8451 -2.12258 -15.5797 45.3175 -56.3293 46.2595 12.6728 TIMING: 39008000 CPU: 2886.44, 0.0093455/step Wall: 2886.44, 0.0093455/step, 28.5349 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39008000 1926.4883 10561.9873 6886.6751 93.7976 -81181.1853 489.0719 0.0000 0.0000 24366.7629 -36856.4022 309.6560 -61223.1651 -36690.1675 311.2633 6.2688 13.6672 349705.1905 12.9536 12.8955 PRESSURE: 39008500 -244.243 92.4037 113.445 92.4037 -381.733 345.03 113.445 345.03 1.69247 GPRESSURE: 39008500 -263.728 379.063 123.327 76.5267 -309.271 461.571 1.39451 456.376 44.5853 PRESSAVG: 39008500 19.2983 34.6935 -5.81615 34.6935 -12.5785 0.543501 -5.81615 0.543501 11.1884 GPRESSAVG: 39008500 18.9636 36.0313 -6.58835 36.7437 -13.8527 0.806976 -4.70008 1.71831 8.6183 TIMING: 39008500 CPU: 2891.1, 0.00933286/step Wall: 2891.1, 0.00933287/step, 28.4951 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39008500 1991.2039 10386.7751 6889.6574 89.2267 -81217.3186 552.3435 0.0000 0.0000 24302.4707 -37005.6413 308.8390 -61308.1119 -36832.9981 310.3492 -208.0945 -176.1378 350992.9380 5.9694 4.5764 LDB: ============= START OF LOAD BALANCING ============== 2897.31 LDB: ============== END OF LOAD BALANCING =============== 2897.31 LDB: =============== DONE WITH MIGRATION ================ 2897.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2897.69 LDB: Largest compute 1536 load 0.040962 is 12.5% of average load 0.329009 LDB: Average compute 0.011211 is 3.4% of average load 0.329009 LDB: TIME 2897.69 LOAD: AVG 0.329009 MAX 0.356619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2897.69 LOAD: AVG 0.329009 MAX 0.356619 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2897.7 LOAD: AVG 0.329009 MAX 0.346898 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2897.7 LDB: =============== DONE WITH MIGRATION ================ 2897.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39009000 -806.964 3.52426 510.933 3.52426 -503.984 31.6739 510.933 31.6739 -606.297 GPRESSURE: 39009000 -743.216 336.69 633.084 17.6666 -412.453 -5.97868 326.906 155.44 -656.031 PRESSAVG: 39009000 2.96149 -24.1112 10.8511 -24.1112 -14.1512 -3.32561 10.8511 -3.32561 -3.71567 GPRESSAVG: 39009000 2.95159 -25.3304 12.6306 -24.9903 -14.6598 -3.09903 9.25083 -2.3067 -4.31068 TIMING: 39009000 CPU: 2895.8, 0.00938641/step Wall: 2895.8, 0.00938641/step, 28.6572 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39009000 1912.6259 10231.6200 6919.8011 90.6939 -81724.9309 702.6901 0.0000 0.0000 24520.0364 -37347.4634 311.6038 -61867.4998 -37162.1087 309.5379 -639.0813 -603.9001 351317.7217 -4.9684 -5.3396 PRESSURE: 39009500 -148.165 -273.302 -436.383 -273.302 -356.963 76.1158 -436.383 76.1158 -864.088 GPRESSURE: 39009500 -122.573 -228.889 -462.956 -79.2692 -265.011 92.7003 -301.638 -28.3565 -970.29 PRESSAVG: 39009500 5.10262 -45.8416 12.6428 -45.8416 -7.51712 18.0777 12.6428 18.0777 26.8039 GPRESSAVG: 39009500 6.13473 -45.094 12.9862 -44.1174 -9.41097 16.9386 14.4575 19.0984 25.9003 TIMING: 39009500 CPU: 2900.47, 0.00934853/step Wall: 2900.47, 0.00934853/step, 28.5403 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39009500 1900.7812 10423.2560 6932.1010 93.7127 -81189.5889 354.2920 0.0000 0.0000 24228.6787 -37256.7672 307.9012 -61485.4459 -37082.4339 308.7131 -456.4054 -452.6247 350338.1332 8.1298 7.5414 WRITING COORDINATES TO DCD FILE AT STEP 39010000 WRITING COORDINATES TO RESTART FILE AT STEP 39010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39010000 -152.874 19.3537 97.2628 19.3537 91.6119 -70.8838 97.2628 -70.8838 305.961 GPRESSURE: 39010000 -59.0194 212.069 81.9755 73.4352 118.279 -123.953 109.016 119.823 220.379 PRESSAVG: 39010000 -11.6106 5.09154 -19.5455 5.09154 3.83757 5.54891 -19.5455 5.54891 -16.0165 GPRESSAVG: 39010000 -12.8353 4.34255 -17.8115 4.91451 5.36505 6.98395 -21.0448 4.11933 -14.5076 TIMING: 39010000 CPU: 2905.16, 0.00938685/step Wall: 2905.16, 0.00938685/step, 28.656 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39010000 1865.5354 10465.7187 6867.4247 85.6494 -81473.6003 748.6434 0.0000 0.0000 24487.3425 -36953.2862 311.1883 -61440.6287 -36778.4922 309.7620 81.5664 93.2128 350239.6306 -7.9298 -7.3259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39010000 PRESSURE: 39010500 -285.802 203.116 -122.959 203.116 640.175 135.109 -122.959 135.109 71.7402 GPRESSURE: 39010500 -193.784 385.981 -43.6396 203.755 567.597 70.3659 -125.143 183.419 183.148 PRESSAVG: 39010500 -12.282 41.0449 -31.402 41.0449 -25.2291 -28.3182 -31.402 -28.3182 -8.93486 GPRESSAVG: 39010500 -11.1179 41.3444 -30.9682 40.588 -26.5221 -27.9862 -32.9421 -26.5154 -8.39394 TIMING: 39010500 CPU: 2909.82, 0.00931194/step Wall: 2909.82, 0.00931194/step, 28.426 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39010500 1958.0063 10437.5203 6960.2730 84.7797 -81129.3459 527.6762 0.0000 0.0000 24373.1722 -36787.9181 309.7374 -61161.0903 -36618.3235 310.6318 142.0374 185.6536 351346.0423 -15.4820 -15.3446 LDB: ============= START OF LOAD BALANCING ============== 2912.28 LDB: ============== END OF LOAD BALANCING =============== 2912.28 LDB: =============== DONE WITH MIGRATION ================ 2912.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2912.66 LDB: Largest compute 454 load 0.042060 is 12.8% of average load 0.329348 LDB: Average compute 0.011234 is 3.4% of average load 0.329348 LDB: TIME 2912.66 LOAD: AVG 0.329348 MAX 0.358531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2912.67 LOAD: AVG 0.329348 MAX 0.358531 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2912.67 LOAD: AVG 0.329348 MAX 0.347222 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2912.67 LDB: =============== DONE WITH MIGRATION ================ 2912.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39011000 -507.01 -127.624 -278.179 -127.624 -225.749 75.631 -278.179 75.631 258.141 GPRESSURE: 39011000 -438.983 -120.492 -270.382 -113.461 -214.263 -29.3688 -348.691 111.43 232.517 PRESSAVG: 39011000 -64.4964 20.2802 -31.4568 20.2802 0.612243 46.522 -31.4568 46.522 -1.67985 GPRESSAVG: 39011000 -65.453 18.9137 -32.1275 18.7441 2.39744 47.375 -33.488 45.9116 -2.09329 TIMING: 39011000 CPU: 2914.51, 0.00938325/step Wall: 2914.51, 0.00938325/step, 28.6424 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39011000 1911.7349 10450.9818 6907.2244 85.9781 -81313.0212 587.5104 0.0000 0.0000 24343.9426 -37025.6491 309.3660 -61369.5916 -36849.4359 310.8848 -158.2059 -140.2428 352256.9461 -21.8547 -21.7163 PRESSURE: 39011500 12.3516 -55.7741 377.703 -55.7741 -12.5211 77.1655 377.703 77.1655 285.249 GPRESSURE: 39011500 -11.3424 -73.8033 393.826 -27.6225 120.905 23.5667 202.3 77.5972 223.547 PRESSAVG: 39011500 -57.4028 -5.7402 -28.5096 -5.7402 24.4127 39.954 -28.5096 39.954 24.3028 GPRESSAVG: 39011500 -57.3015 -5.82096 -28.4229 -4.72095 24.3188 39.3714 -26.6694 41.0013 23.1986 TIMING: 39011500 CPU: 2919.21, 0.00939991/step Wall: 2919.21, 0.00939991/step, 28.6919 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39011500 1965.1440 10478.8386 6845.1910 85.4152 -81610.6952 757.3392 0.0000 0.0000 24388.8844 -37089.8828 309.9371 -61478.7672 -36918.0409 309.6279 95.0264 111.0367 350874.6173 -2.8957 -3.2614 PRESSURE: 39012000 -455.877 65.1558 -193.383 65.1558 -374.983 -85.7593 -193.383 -85.7593 -296.949 GPRESSURE: 39012000 -327.071 0.24325 -242.343 15.4059 -423.274 101.838 -162.102 -27.6279 -276.417 PRESSAVG: 39012000 -0.553797 49.9313 7.95923 49.9313 28.4166 33.2183 7.95923 33.2183 28.5316 GPRESSAVG: 39012000 0.330358 51.0528 8.60312 51.9673 25.4656 34.2897 9.42211 31.6128 27.9773 TIMING: 39012000 CPU: 2923.91, 0.0093882/step Wall: 2923.91, 0.0093882/step, 28.6549 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39012000 1916.5435 10349.5212 6865.3212 84.2767 -81438.1063 615.8669 0.0000 0.0000 24433.7840 -37172.7928 310.5077 -61606.5768 -36996.4896 310.3900 -375.9361 -342.2537 351584.4344 18.7981 17.9244 LDB: ============= START OF LOAD BALANCING ============== 2927.31 LDB: ============== END OF LOAD BALANCING =============== 2927.31 LDB: =============== DONE WITH MIGRATION ================ 2927.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2927.68 LDB: Largest compute 3084 load 0.043935 is 13.3% of average load 0.329110 LDB: Average compute 0.011226 is 3.4% of average load 0.329110 LDB: TIME 2927.69 LOAD: AVG 0.32911 MAX 0.355143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2927.69 LOAD: AVG 0.32911 MAX 0.355143 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2927.69 LOAD: AVG 0.32911 MAX 0.346473 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2927.69 LDB: =============== DONE WITH MIGRATION ================ 2927.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39012500 -171.599 -75.5722 354.124 -75.5722 319.951 84.7747 354.124 84.7747 233.31 GPRESSURE: 39012500 -29.9269 111.115 653.202 -50.2328 279.516 211.632 342.592 101.104 244.084 PRESSAVG: 39012500 -53.2637 49.8662 26.7913 49.8662 35.1592 64.8424 26.7913 64.8424 15.019 GPRESSAVG: 39012500 -53.6118 49.8795 27.4733 50.8721 36.0952 64.3606 29.8142 65.1942 14.4386 TIMING: 39012500 CPU: 2928.6, 0.00938449/step Wall: 2928.6, 0.00938449/step, 28.6423 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39012500 1934.1533 10469.6397 6889.8307 93.5309 -81484.8864 642.6759 0.0000 0.0000 24400.2709 -37054.7849 310.0818 -61455.0558 -36888.3584 310.7154 127.2206 164.5575 349915.8995 -1.0285 -1.0260 PRESSURE: 39013000 431.076 -104.951 -125.146 -104.951 293.588 315.889 -125.146 315.889 855.433 GPRESSURE: 39013000 486.504 -26.8759 -180.601 -14.8508 367.318 273.229 25.5121 344.262 800.536 PRESSAVG: 39013000 6.80392 46.5482 19.5847 46.5482 18.0129 19.3361 19.5847 19.3361 -35.9114 GPRESSAVG: 39013000 8.87167 46.7936 21.1532 45.1534 18.564 19.9625 21.3891 21.0199 -35.1178 TIMING: 39013000 CPU: 2933.31, 0.00942888/step Wall: 2933.31, 0.00942888/step, 28.7764 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39013000 1897.8915 10545.4254 6891.3443 77.7882 -81530.8134 629.4969 0.0000 0.0000 24537.3599 -36951.5071 311.8240 -61488.8670 -36768.7045 310.9946 526.6989 551.4527 347715.1945 -3.6982 -2.5607 PRESSURE: 39013500 -675.202 -302.92 58.5916 -302.92 -25.6156 61.0506 58.5916 61.0506 236.467 GPRESSURE: 39013500 -640.812 -377.437 -6.58999 -176.943 20.5014 -75.4768 71.0938 171.393 236.699 PRESSAVG: 39013500 14.7748 33.9956 14.5888 33.9956 14.0448 70.7716 14.5888 70.7716 32.3437 GPRESSAVG: 39013500 14.5176 31.9361 15.4014 36.1297 15.8493 69.7301 12.8494 69.0644 33.3177 TIMING: 39013500 CPU: 2938.01, 0.00940424/step Wall: 2938.01, 0.00940424/step, 28.6999 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39013500 1885.8209 10362.2141 6896.1077 86.5544 -81236.4445 485.5713 0.0000 0.0000 24463.0644 -37057.1116 310.8798 -61520.1760 -36871.0635 309.8024 -154.7835 -127.8708 350169.0990 20.3878 21.2282 LDB: ============= START OF LOAD BALANCING ============== 2942.36 LDB: ============== END OF LOAD BALANCING =============== 2942.36 LDB: =============== DONE WITH MIGRATION ================ 2942.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2942.74 LDB: Largest compute 1140 load 0.039985 is 12.1% of average load 0.329614 LDB: Average compute 0.011234 is 3.4% of average load 0.329614 LDB: TIME 2942.74 LOAD: AVG 0.329614 MAX 0.365433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2942.74 LOAD: AVG 0.329614 MAX 0.365433 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2942.75 LOAD: AVG 0.329614 MAX 0.347504 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2942.75 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2942.75 PRESSURE: 39014000 -931.92 25.1736 105.487 25.1736 -452.676 -271.665 105.487 -271.665 -1151.77 GPRESSURE: 39014000 -814.685 -122.936 98.3885 10.6885 -575.296 -267.381 20.1928 -209.917 -1030.97 PRESSAVG: 39014000 -14.037 -31.8041 1.75623 -31.8041 41.532 12.4081 1.75623 12.4081 4.07083 GPRESSAVG: 39014000 -13.6126 -30.94 0.385699 -33.1129 40.6976 15.8231 2.63564 11.647 4.68083 TIMING: 39014000 CPU: 2942.73, 0.00942148/step Wall: 2942.73, 0.00942148/step, 28.7512 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39014000 1935.8858 10457.3148 6924.0507 90.5413 -80975.2418 129.6384 0.0000 0.0000 24427.0203 -37010.7904 310.4218 -61437.8107 -36841.3207 310.6593 -845.4558 -806.9849 350804.1799 10.5220 10.5886 PRESSURE: 39014500 108.847 95.28 153.114 95.28 -432.257 112.177 153.114 112.177 -277.307 GPRESSURE: 39014500 70.9064 -40.774 216.49 -85.478 -346.016 161.093 233.356 27.0731 -297.561 PRESSAVG: 39014500 37.4562 42.4756 0.322185 42.4756 8.65274 76.4187 0.322185 76.4187 5.91969 GPRESSAVG: 39014500 39.0342 42.3058 -0.285499 41.6378 7.63615 78.6603 0.927074 76.1897 6.10625 TIMING: 39014500 CPU: 2947.42, 0.00939444/step Wall: 2947.42, 0.00939444/step, 28.6674 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39014500 1873.5230 10485.1013 6890.7836 90.6261 -81221.4059 579.7906 0.0000 0.0000 24471.9811 -36829.6002 310.9931 -61301.5813 -36657.3291 310.5850 -200.2392 -190.8900 350584.2752 17.3429 17.5922 WRITING COORDINATES TO DCD FILE AT STEP 39015000 WRITING COORDINATES TO RESTART FILE AT STEP 39015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39015000 -300.948 52.371 -33.3703 52.371 -18.8259 290.665 -33.3703 290.665 -481.836 GPRESSURE: 39015000 -365.084 14.2413 -28.1537 -28.8038 151.959 262.383 -84.3432 255.527 -484.234 PRESSAVG: 39015000 -32.5471 15.605 2.70016 15.605 7.24667 -0.562286 2.70016 -0.562286 -20.8313 GPRESSAVG: 39015000 -31.959 15.2725 2.97192 14.8381 6.93363 0.730226 4.65636 -0.245792 -22.2351 TIMING: 39015000 CPU: 2952.16, 0.00948194/step Wall: 2952.16, 0.00948194/step, 28.9331 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39015000 1923.6781 10418.4525 6887.3091 95.5725 -81039.6793 379.9702 0.0000 0.0000 24422.8134 -36911.8835 310.3683 -61334.6969 -36727.8902 310.5298 -267.2033 -232.4529 350684.3024 -15.3773 -15.7535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39015000 LDB: ============= START OF LOAD BALANCING ============== 2957.45 LDB: ============== END OF LOAD BALANCING =============== 2957.45 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2957.45 LDB: ============= START OF LOAD BALANCING ============== 2957.83 LDB: Largest compute 722 load 0.042089 is 12.8% of average load 0.329644 LDB: Average compute 0.011277 is 3.4% of average load 0.329644 LDB: TIME 2957.83 LOAD: AVG 0.329644 MAX 0.361024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2957.83 LOAD: AVG 0.329644 MAX 0.361024 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2957.84 LOAD: AVG 0.329644 MAX 0.347422 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2957.84 LDB: =============== DONE WITH MIGRATION ================ 2957.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 39015500 -195.606 194.787 -344.756 194.787 484.304 -357.204 -344.756 -357.204 527.106 GPRESSURE: 39015500 -287.095 20.6047 -151.517 139.548 615.661 -362.461 -296.979 -290.966 558.094 PRESSAVG: 39015500 -48.4222 28.1459 -27.1934 28.1459 40.6291 3.52888 -27.1934 3.52888 13.5378 GPRESSAVG: 39015500 -51.0543 28.6447 -27.5038 28.7487 40.0311 1.47955 -27.0703 3.03284 13.7507 TIMING: 39015500 CPU: 2956.87, 0.00941543/step Wall: 2956.87, 0.00941543/step, 28.7288 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39015500 1878.4716 10403.8949 6905.6935 92.1364 -81487.3421 745.2578 0.0000 0.0000 24542.9404 -36918.9475 311.8949 -61461.8879 -36727.5798 311.1433 271.9348 295.5531 350166.9663 1.9149 0.9092 PRESSURE: 39016000 246.462 167.853 -124.534 167.853 1030.31 -11.697 -124.534 -11.697 -115.994 GPRESSURE: 39016000 210.973 34.0666 -236.981 315.204 901.379 -37.0331 -80.0345 -132.218 103.919 PRESSAVG: 39016000 -33.0789 111.526 -13.8933 111.526 -10.3668 17.4467 -13.8933 17.4467 0.931997 GPRESSAVG: 39016000 -31.4594 109.913 -13.0759 111.027 -11.2423 16.1961 -14.6472 19.1905 1.48472 TIMING: 39016000 CPU: 2961.58, 0.00940845/step Wall: 2961.58, 0.00940845/step, 28.7062 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39016000 1921.0921 10417.9253 6879.8354 95.2893 -81420.1689 750.8861 0.0000 0.0000 24304.5689 -37050.5718 308.8656 -61355.1407 -36876.8564 311.7519 386.9277 405.4239 350506.6656 -14.1712 -13.7390 PRESSURE: 39016500 90.9541 317.428 143.36 317.428 468.685 -43.9989 143.36 -43.9989 229.674 GPRESSURE: 39016500 123.24 150.209 168.705 275.972 410.361 -199.536 -57.0386 -122.422 236.638 PRESSAVG: 39016500 -11.802 26.7205 -61.4113 26.7205 2.63866 72.4048 -61.4113 72.4048 -3.70779 GPRESSAVG: 39016500 -11.2852 26.2713 -61.8703 25.0437 3.10145 73.709 -60.5657 71.9445 -2.47754 TIMING: 39016500 CPU: 2966.26, 0.00935989/step Wall: 2966.26, 0.00935989/step, 28.5568 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39016500 1927.5382 10424.3521 6835.4705 88.7478 -81679.9842 867.8982 0.0000 0.0000 24288.1035 -37247.8738 308.6564 -61535.9773 -37083.9689 309.2495 263.1044 256.7463 350086.1632 -4.2904 -3.5538 LDB: ============= START OF LOAD BALANCING ============== 2972.48 LDB: ============== END OF LOAD BALANCING =============== 2972.48 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2972.48 LDB: ============= START OF LOAD BALANCING ============== 2972.86 LDB: Largest compute 3083 load 0.042258 is 12.8% of average load 0.329720 LDB: Average compute 0.011256 is 3.4% of average load 0.329720 LDB: TIME 2972.86 LOAD: AVG 0.32972 MAX 0.368817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2972.86 LOAD: AVG 0.32972 MAX 0.368817 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2972.87 LOAD: AVG 0.32972 MAX 0.347486 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2972.87 LDB: =============== DONE WITH MIGRATION ================ 2972.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 39017000 428.383 -52.7997 282.123 -52.7997 115.62 99.3692 282.123 99.3692 -63.8927 GPRESSURE: 39017000 330.587 -237.731 146.656 18.3467 203.33 161.225 251.657 152.657 -12.6175 PRESSAVG: 39017000 12.1819 7.72819 -6.21712 7.72819 16.6446 -3.86591 -6.21712 -3.86591 -17.6951 GPRESSAVG: 39017000 13.3968 7.34405 -5.57238 9.21266 16.0226 -3.47092 -6.81371 -6.37527 -18.728 TIMING: 39017000 CPU: 2970.97, 0.00943584/step Wall: 2970.97, 0.00943584/step, 28.7872 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39017000 1915.4692 10541.7109 6938.4875 96.6676 -81964.6902 902.4430 0.0000 0.0000 24581.2101 -36988.7019 312.3812 -61569.9120 -36805.6403 310.4854 160.0368 173.7665 348556.0499 3.7105 3.5638 PRESSURE: 39017500 -385.191 329.008 -20.901 329.008 -290.605 -235.594 -20.901 -235.594 -775.624 GPRESSURE: 39017500 -470.005 346.207 9.39875 251.888 -306.961 -171.246 105.527 -34.0384 -670.95 PRESSAVG: 39017500 -4.89379 26.8991 -4.07583 26.8991 -47.581 40.1245 -4.07583 40.1245 15.0198 GPRESSAVG: 39017500 -4.26595 26.6555 -2.91212 25.6354 -46.4016 39.9022 -8.62717 40.8478 16.3241 TIMING: 39017500 CPU: 2975.68, 0.00942084/step Wall: 2975.68, 0.00942084/step, 28.7401 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39017500 1922.3435 10606.4727 6926.4220 82.3897 -81379.1443 456.4499 0.0000 0.0000 24519.6685 -36865.3979 311.5991 -61385.0664 -36697.7808 311.3000 -483.8068 -482.6388 350113.4657 -12.4850 -11.4478 PRESSURE: 39018000 333.62 -34.1753 252.018 -34.1753 58.3749 149.642 252.018 149.642 -341.612 GPRESSURE: 39018000 313.069 98.0836 174.321 -90.3006 -16.7673 217.347 130.394 75.173 -261.858 PRESSAVG: 39018000 -10.5772 67.8919 4.01456 67.8919 38.9193 11.4657 4.01456 11.4657 6.43551 GPRESSAVG: 39018000 -12.4479 67.0746 3.3058 69.2464 40.3397 11.2775 4.25128 11.5915 6.45497 TIMING: 39018000 CPU: 2980.42, 0.0094671/step Wall: 2980.42, 0.0094671/step, 28.8799 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39018000 1863.9913 10478.6751 6837.9527 93.0021 -81119.2798 285.0717 0.0000 0.0000 24475.8276 -37084.7595 311.0420 -61560.5871 -36901.4544 311.4682 16.7943 11.4812 349627.1822 11.5925 11.4489 PRESSURE: 39018500 -149.287 66.0066 -329.948 66.0066 -764.584 -48.0041 -329.948 -48.0041 -609.631 GPRESSURE: 39018500 -319.679 -12.559 -257.473 76.2585 -620.091 -41.7154 -166.936 -26.0166 -533.149 PRESSAVG: 39018500 -8.94441 57.488 -6.24114 57.488 17.3823 18.2789 -6.24114 18.2789 -43.7507 GPRESSAVG: 39018500 -9.26229 57.3826 -6.28181 56.9226 15.3697 17.4092 -6.47518 19.2419 -43.5464 TIMING: 39018500 CPU: 2985.13, 0.00942467/step Wall: 2985.13, 0.00942467/step, 28.7492 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39018500 1940.9568 10510.0102 6890.1689 95.2189 -81288.9711 375.4243 0.0000 0.0000 24379.6027 -37097.5893 309.8192 -61477.1920 -36924.6041 309.9988 -507.8341 -490.9728 349532.9679 -11.7709 -12.4797 LDB: ============= START OF LOAD BALANCING ============== 2987.59 LDB: ============== END OF LOAD BALANCING =============== 2987.59 LDB: =============== DONE WITH MIGRATION ================ 2987.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2987.98 LDB: Largest compute 3084 load 0.042508 is 12.9% of average load 0.329998 LDB: Average compute 0.011262 is 3.4% of average load 0.329998 LDB: TIME 2987.98 LOAD: AVG 0.329998 MAX 0.359666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 2987.98 LOAD: AVG 0.329998 MAX 0.359666 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 2987.98 LOAD: AVG 0.329998 MAX 0.347642 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 2987.99 LDB: =============== DONE WITH MIGRATION ================ 2987.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 39019000 -681.417 107.717 -43.2457 107.717 -341.57 26.3195 -43.2457 26.3195 -450.039 GPRESSURE: 39019000 -617.945 -113.178 -69.3745 58.6398 -326.962 90.699 104.547 -135.78 -371.258 PRESSAVG: 39019000 -23.1544 39.9417 34.5897 39.9417 26.4531 38.045 34.5897 38.045 -17.5303 GPRESSAVG: 39019000 -22.8482 41.0747 35.1881 39.2994 27.6832 38.2259 32.3105 36.7594 -17.8584 TIMING: 39019000 CPU: 2989.81, 0.0093518/step Wall: 2989.81, 0.0093518/step, 28.5256 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39019000 1922.7231 10473.3321 6902.8392 84.5751 -81147.7560 351.1765 0.0000 0.0000 24526.1110 -36886.9990 311.6810 -61413.1100 -36710.5455 311.3648 -491.0090 -438.7218 350697.5686 -4.7439 -4.3412 PRESSURE: 39019500 444.76 63.4482 57.0992 63.4482 482.958 181.274 57.0992 181.274 91.2136 GPRESSURE: 39019500 418.282 90.2006 20.4568 142.291 501.847 146.5 33.2185 44.3686 125.05 PRESSAVG: 39019500 52.4877 75.85 60.1153 75.85 -2.73102 25.3346 60.1153 25.3346 7.30669 GPRESSAVG: 39019500 52.743 77.2465 60.9508 74.4868 -2.33322 25.5298 61.9254 25.2565 4.56272 TIMING: 39019500 CPU: 2994.46, 0.00929999/step Wall: 2994.46, 0.00929999/step, 28.3662 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39019500 1932.3383 10487.2611 6837.7519 101.3502 -81778.4923 778.3812 0.0000 0.0000 24372.1801 -37269.2295 309.7248 -61641.4096 -37089.2966 310.5744 339.6439 348.3930 349097.6397 19.0211 18.3242 WRITING COORDINATES TO DCD FILE AT STEP 39020000 WRITING COORDINATES TO RESTART FILE AT STEP 39020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39020000 241.886 658.841 3.00956 658.841 473.09 -10.0148 3.00956 -10.0148 156.161 GPRESSURE: 39020000 199.446 618.357 106.022 730.11 492.003 5.80758 -41.7694 211.902 202.361 PRESSAVG: 39020000 -33.5254 35.0692 21.2474 35.0692 7.07144 23.7159 21.2474 23.7159 -11.9907 GPRESSAVG: 39020000 -30.7649 32.9086 21.5642 35.7049 7.43743 22.3298 20.2713 24.2547 -12.2626 TIMING: 39020000 CPU: 2999.13, 0.00934026/step Wall: 2999.13, 0.00934026/step, 28.4878 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39020000 1899.7350 10378.4489 6838.5048 90.7402 -81418.8473 523.4274 0.0000 0.0000 24347.5618 -37340.4292 309.4120 -61687.9910 -37162.2919 309.1471 290.3790 297.9370 349736.0003 -12.8149 -11.8634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39020000 LDB: ============= START OF LOAD BALANCING ============== 3002.59 LDB: ============== END OF LOAD BALANCING =============== 3002.59 LDB: =============== DONE WITH MIGRATION ================ 3002.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3002.96 LDB: Largest compute 722 load 0.040479 is 12.3% of average load 0.329412 LDB: Average compute 0.011251 is 3.4% of average load 0.329412 LDB: TIME 3002.96 LOAD: AVG 0.329412 MAX 0.362314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 3002.97 LOAD: AVG 0.329412 MAX 0.362314 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 3002.97 LOAD: AVG 0.329412 MAX 0.347158 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 3002.97 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3002.98 PRESSURE: 39020500 222.41 -100.579 372.412 -100.579 67.3949 -218.964 372.412 -218.964 354.519 GPRESSURE: 39020500 257.065 -23.8798 136.007 -75.5009 192.155 -184.426 315.445 -249.427 225.806 PRESSAVG: 39020500 3.48757 62.0207 15.5401 62.0207 -35.8088 26.587 15.5401 26.587 8.32258 GPRESSAVG: 39020500 2.22013 62.2189 16.2442 61.4517 -36.5153 28.8737 15.5902 26.323 9.70072 TIMING: 39020500 CPU: 3003.86, 0.00947086/step Wall: 3003.86, 0.00947086/step, 28.8848 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39020500 1869.5723 10489.6881 6881.8218 97.4451 -81685.5642 710.7940 0.0000 0.0000 24203.4602 -37432.7826 307.5807 -61636.2428 -37252.6129 308.4985 214.7745 225.0085 350018.2415 -7.9995 -8.1981 PRESSURE: 39021000 379.157 154.528 270.131 154.528 353.412 -255.026 270.131 -255.026 -181.198 GPRESSURE: 39021000 322.673 168.636 377.869 -4.50426 214.429 -501.678 271.987 -221.224 -17.235 PRESSAVG: 39021000 5.15889 42.7605 -52.8455 42.7605 41.6034 34.9062 -52.8455 34.9062 15.8684 GPRESSAVG: 39021000 4.00412 42.7012 -52.2467 41.7205 40.9848 35.6102 -53.1433 33.243 14.7972 TIMING: 39021000 CPU: 3008.51, 0.00930398/step Wall: 3008.51, 0.00930398/step, 28.3745 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39021000 1938.4955 10396.3306 6867.3884 90.2283 -81547.7256 695.9114 0.0000 0.0000 24088.3250 -37471.0465 306.1176 -61559.3715 -37310.0923 308.1433 183.7905 173.2891 348546.4222 20.8769 19.9287 PRESSURE: 39021500 136.077 -6.084 320.741 -6.084 9.61282 -253.163 320.741 -253.163 355.572 GPRESSURE: 39021500 258.94 -82.956 366.308 82.4114 124.792 -116.131 78.1849 -357.664 199.801 PRESSAVG: 39021500 7.20821 69.3458 39.5923 69.3458 -29.5667 0.0324628 39.5923 0.0324628 1.021 GPRESSAVG: 39021500 6.15002 70.8058 40.0421 70.0544 -29.2563 -1.93885 38.8905 0.366011 0.510653 TIMING: 39021500 CPU: 3013.2, 0.00937417/step Wall: 3013.2, 0.00937417/step, 28.5873 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39021500 1836.2401 10418.5739 6847.8530 90.1659 -81398.4177 782.0967 0.0000 0.0000 24329.1774 -37094.3107 309.1784 -61423.4881 -36913.9863 309.0932 167.0871 194.5111 350521.5207 -7.1125 -7.5319 LDB: ============= START OF LOAD BALANCING ============== 3017.54 LDB: ============== END OF LOAD BALANCING =============== 3017.54 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3017.54 LDB: ============= START OF LOAD BALANCING ============== 3017.92 LDB: Largest compute 3381 load 0.041389 is 12.6% of average load 0.329584 LDB: Average compute 0.011208 is 3.4% of average load 0.329584 LDB: TIME 3017.92 LOAD: AVG 0.329584 MAX 0.361352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 3017.93 LOAD: AVG 0.329584 MAX 0.361352 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 3017.93 LOAD: AVG 0.329584 MAX 0.347474 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 3017.93 LDB: =============== DONE WITH MIGRATION ================ 3017.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 39022000 -327.46 130.563 -51.1737 130.563 -196.994 -209.89 -51.1737 -209.89 225.264 GPRESSURE: 39022000 -300.513 141.459 -131.466 252.418 -266.129 -342.812 108.884 -162.791 271.583 PRESSAVG: 39022000 -60.2969 20.3308 -43.6829 20.3308 -1.54366 -9.95992 -43.6829 -9.95992 20.0321 GPRESSAVG: 39022000 -58.7501 18.1368 -44.6506 20.5273 -2.57291 -7.41831 -41.9518 -8.87368 20.7792 TIMING: 39022000 CPU: 3017.91, 0.0094154/step Wall: 3017.91, 0.0094154/step, 28.7117 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39022000 1869.6506 10375.1657 6858.1567 82.9562 -81247.5085 399.3507 0.0000 0.0000 24442.2561 -37219.9723 310.6154 -61662.2285 -37052.2097 309.9187 -99.7301 -98.3531 350844.9175 -13.9362 -13.5146 PRESSURE: 39022500 55.0429 118.185 -339.618 118.185 -368.95 -339.895 -339.618 -339.895 -123.293 GPRESSURE: 39022500 -31.9987 44.7288 -229.375 26.2083 -358.835 -260.929 -265.151 -89.6344 -43.598 PRESSAVG: 39022500 -35.6881 16.9899 -46.4669 16.9899 34.2881 -27.2953 -46.4669 -27.2953 -9.73042 GPRESSAVG: 39022500 -36.1432 16.4139 -45.8894 17.0078 35.9422 -26.3946 -48.0504 -27.5321 -9.16081 TIMING: 39022500 CPU: 3022.58, 0.00934365/step Wall: 3022.58, 0.00934365/step, 28.4917 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39022500 1908.1017 10553.8252 6851.0245 79.0951 -81230.9452 435.0932 0.0000 0.0000 24376.7032 -37027.1024 309.7823 -61403.8056 -36844.7207 309.9316 -145.7334 -144.8105 351182.2877 -3.7102 -3.1206 PRESSURE: 39023000 -54.0169 -26.1344 45.4939 -26.1344 25.8358 -163.569 45.4939 -163.569 -94.4005 GPRESSURE: 39023000 104.369 0.144043 4.40376 -98.7536 70.7913 -172.893 98.6315 -91.8571 -195.224 PRESSAVG: 39023000 -50.0603 41.0475 17.2426 41.0475 16.2815 -28.5261 17.2426 -28.5261 10.4614 GPRESSAVG: 39023000 -51.0581 41.0864 17.6927 41.4578 15.8857 -28.6917 17.6576 -29.5363 10.8335 TIMING: 39023000 CPU: 3027.26, 0.00936743/step Wall: 3027.26, 0.00936743/step, 28.5629 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39023000 1932.1782 10479.9520 6815.6604 93.5206 -81314.4872 674.2244 0.0000 0.0000 24520.1085 -36798.8430 311.6047 -61318.9515 -36621.3300 310.5003 -40.8605 -6.6879 350202.5693 -7.7725 -8.1130 LDB: ============= START OF LOAD BALANCING ============== 3032.54 LDB: ============== END OF LOAD BALANCING =============== 3032.54 LDB: =============== DONE WITH MIGRATION ================ 3032.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3032.92 LDB: Largest compute 1642 load 0.042166 is 12.8% of average load 0.328775 LDB: Average compute 0.011228 is 3.4% of average load 0.328775 LDB: TIME 3032.92 LOAD: AVG 0.328775 MAX 0.359144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 3032.92 LOAD: AVG 0.328775 MAX 0.359144 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 3032.93 LOAD: AVG 0.328775 MAX 0.346578 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 3032.93 LDB: =============== DONE WITH MIGRATION ================ 3032.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 39023500 -121.273 -64.3581 -92.9485 -64.3581 379.936 13.5875 -92.9485 13.5875 9.76726 GPRESSURE: 39023500 -88.0171 87.801 -63.4098 -93.8616 254.571 -34.2784 -309.157 68.5058 185.301 PRESSAVG: 39023500 -87.4664 47.6834 -3.66155 47.6834 19.279 -19.6825 -3.66155 -19.6825 25.1824 GPRESSAVG: 39023500 -87.4255 49.8388 -3.8656 47.1238 18.1998 -21.1277 -4.96981 -20.395 26.1912 TIMING: 39023500 CPU: 3031.96, 0.00938563/step Wall: 3031.96, 0.00938563/step, 28.617 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39023500 1903.9092 10408.1431 6907.9780 107.6139 -81435.7704 754.0591 0.0000 0.0000 24487.7408 -36866.3263 311.1934 -61354.0671 -36681.8045 311.0502 89.4766 117.2850 351100.8355 -14.3350 -14.3448 PRESSURE: 39024000 -390.873 -109.525 -126.389 -109.525 323.033 301.401 -126.389 301.401 -249.132 GPRESSURE: 39024000 -366.484 -131.016 -148.899 -217.505 216.072 239.787 -138.681 249.609 -91.1777 PRESSAVG: 39024000 -15.9267 12.2476 -3.38349 12.2476 17.923 -5.20367 -3.38349 -5.20367 39.471 GPRESSAVG: 39024000 -16.8481 12.5159 -3.53413 12.6798 19.1759 -4.45695 -3.19461 -6.09723 40.0703 TIMING: 39024000 CPU: 3036.61, 0.00930686/step Wall: 3036.61, 0.00930686/step, 28.3756 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39024000 1893.7782 10369.3537 6855.9238 96.8972 -81275.1431 623.0110 0.0000 0.0000 24671.5918 -36764.5874 313.5298 -61436.1792 -36588.6676 311.8545 -105.6577 -80.5297 350953.6908 13.8224 14.1327 PRESSURE: 39024500 -67.3504 -105.522 -176.022 -105.522 189.771 -92.2989 -176.022 -92.2989 593.732 GPRESSURE: 39024500 -102.411 -160.513 -154.468 -57.3219 234.721 -26.3855 -202.208 -80.7465 543.057 PRESSAVG: 39024500 -65.7478 -8.63563 11.1188 -8.63563 59.39 51.0993 11.1188 51.0993 21.7276 GPRESSAVG: 39024500 -66.0419 -7.28142 9.74887 -10.6088 59.0498 53.0756 10.292 52.6517 21.6507 TIMING: 39024500 CPU: 3041.27, 0.00931691/step Wall: 3041.27, 0.00931691/step, 28.4049 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39024500 1913.8305 10609.7126 6868.5494 95.3570 -81419.4853 753.3223 0.0000 0.0000 24488.0161 -36690.6974 311.1969 -61178.7135 -36510.7412 312.0120 238.7176 225.1221 350510.5014 5.1233 4.8862 LDB: ============= START OF LOAD BALANCING ============== 3047.46 LDB: ============== END OF LOAD BALANCING =============== 3047.46 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3047.46 LDB: ============= START OF LOAD BALANCING ============== 3047.84 LDB: Largest compute 1118 load 0.042187 is 12.8% of average load 0.328623 LDB: Average compute 0.011221 is 3.4% of average load 0.328623 LDB: TIME 3047.84 LOAD: AVG 0.328623 MAX 0.372496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 3047.84 LOAD: AVG 0.328623 MAX 0.372496 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 3047.85 LOAD: AVG 0.328623 MAX 0.346323 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 3047.85 LDB: =============== DONE WITH MIGRATION ================ 3047.85 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39025000 WRITING COORDINATES TO RESTART FILE AT STEP 39025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39025000 -228.943 126.391 48.5908 126.391 410.985 109.157 48.5908 109.157 595.473 GPRESSURE: 39025000 -197.671 271.268 19.6395 -116.919 371.663 112.149 -6.4909 183.492 668.764 PRESSAVG: 39025000 -9.91225 86.1597 -4.32406 86.1597 -8.52773 5.25521 -4.32406 5.25521 21.361 GPRESSAVG: 39025000 -9.95503 86.2187 -4.96698 87.0003 -8.44044 6.01463 -5.27446 6.41803 22.5113 TIMING: 39025000 CPU: 3045.98, 0.00942768/step Wall: 3045.98, 0.00942768/step, 28.7413 hours remaining, 3787.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39025000 1922.8179 10491.7108 6840.3879 94.8279 -81243.4477 587.5096 0.0000 0.0000 24398.1663 -36908.0275 310.0551 -61306.1937 -36722.8138 311.6319 259.1718 280.9185 350653.8879 0.9737 1.3719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39025000 PRESSURE: 39025500 190.945 -192.36 -19.0141 -192.36 265.188 156.014 -19.0141 156.014 363.035 GPRESSURE: 39025500 135.635 -36.5974 -85.1398 -131.915 380.893 196.59 -85.0465 -35.6505 400.483 PRESSAVG: 39025500 -78.3533 30.1176 35.096 30.1176 79.2262 -4.47373 35.096 -4.47373 24.2305 GPRESSAVG: 39025500 -77.6202 30.5351 33.7363 31.8433 79.2377 -5.63343 34.0964 -5.3141 24.0691 TIMING: 39025500 CPU: 3050.65, 0.00933492/step Wall: 3050.65, 0.00933492/step, 28.4573 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39025500 1866.3452 10420.7207 6896.1902 81.0571 -81714.8863 858.1161 0.0000 0.0000 24414.6586 -37177.7984 310.2647 -61592.4570 -37002.8648 310.8242 273.0561 305.6700 348812.4654 8.3678 8.5622 PRESSURE: 39026000 49.7333 564.308 -71.8381 564.308 -292.022 -330.895 -71.8381 -330.895 -182.855 GPRESSURE: 39026000 -38.2964 423.283 -44.4806 474.996 -248.972 -492.897 -192.652 -420.475 -54.7667 PRESSAVG: 39026000 -44.3908 20.6518 -8.35239 20.6518 26.0138 -45.0808 -8.35239 -45.0808 -15.8432 GPRESSAVG: 39026000 -43.892 21.2658 -9.00696 19.1418 27.3122 -43.6439 -4.75512 -45.4734 -15.2966 TIMING: 39026000 CPU: 3055.33, 0.00936778/step Wall: 3055.33, 0.00936778/step, 28.5561 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39026000 1874.9712 10466.4367 6902.8223 97.4960 -81524.5379 539.5258 0.0000 0.0000 24217.9331 -37425.3528 307.7646 -61643.2859 -37246.2621 309.4380 -141.7146 -114.0118 347763.3100 -11.4068 -10.6255 PRESSURE: 39026500 533.347 -135.666 226.9 -135.666 301.133 -1.44792 226.9 -1.44792 200.483 GPRESSURE: 39026500 499.135 -58.9383 115.296 53.0987 437.991 85.6313 155.938 -28.5341 166.561 PRESSAVG: 39026500 7.75595 -8.39743 37.4444 -8.39743 55.5368 9.59497 37.4444 9.59497 -15.6589 GPRESSAVG: 39026500 8.83075 -8.78077 35.9915 -6.52153 56.3936 10.1689 34.4639 10.9415 -16.3886 TIMING: 39026500 CPU: 3060.03, 0.00939744/step Wall: 3060.03, 0.00939744/step, 28.6452 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39026500 1905.7612 10509.1580 6876.2352 89.7824 -81461.9751 565.6188 0.0000 0.0000 24405.7043 -37109.7150 310.1509 -61515.4194 -36942.5845 308.6521 344.9878 367.8957 348978.3291 15.8780 16.2786 LDB: ============= START OF LOAD BALANCING ============== 3062.5 LDB: ============== END OF LOAD BALANCING =============== 3062.5 LDB: =============== DONE WITH MIGRATION ================ 3062.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3062.88 LDB: Largest compute 454 load 0.043089 is 13.1% of average load 0.328417 LDB: Average compute 0.011259 is 3.4% of average load 0.328417 LDB: TIME 3062.88 LOAD: AVG 0.328417 MAX 0.362641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 3062.89 LOAD: AVG 0.328417 MAX 0.362641 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 3062.89 LOAD: AVG 0.328417 MAX 0.34614 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 3062.89 LDB: =============== DONE WITH MIGRATION ================ 3062.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39027000 -542.942 305.552 269.177 305.552 -290.795 108.734 269.177 108.734 -714.531 GPRESSURE: 39027000 -622.736 215.785 220.502 77.5617 -250.867 105.535 22.7261 -28.8507 -657.381 PRESSAVG: 39027000 -41.4321 86.0596 34.8438 86.0596 18.5492 2.24138 34.8438 2.24138 -7.15478 GPRESSAVG: 39027000 -41.3336 83.1857 35.6999 84.5286 17.7162 0.561385 35.5117 2.28142 -6.47028 TIMING: 39027000 CPU: 3064.72, 0.00937746/step Wall: 3064.72, 0.00937746/step, 28.583 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39027000 1944.8548 10689.7589 6883.8862 105.8236 -81534.2268 634.0737 0.0000 0.0000 24474.6142 -36801.2155 311.0266 -61275.8297 -36619.0951 310.4264 -516.0891 -510.3278 352169.8214 -10.0126 -10.0292 PRESSURE: 39027500 43.2548 -119.497 143.441 -119.497 -294.449 -166.551 143.441 -166.551 -992.612 GPRESSURE: 39027500 19.7305 -256.094 72.1915 -150.008 -309.895 -117.062 82.6599 -82.1922 -906.953 PRESSAVG: 39027500 -32.5348 16.3707 -8.74163 16.3707 58.7297 -4.87241 -8.74163 -4.87241 17.4987 GPRESSAVG: 39027500 -31.8636 16.3357 -9.28818 15.6261 60.5227 -4.1909 -9.88951 -4.96234 17.8412 TIMING: 39027500 CPU: 3069.39, 0.00933765/step Wall: 3069.39, 0.00933765/step, 28.4604 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39027500 1979.8104 10622.9666 6870.5242 76.9671 -81438.0593 509.5516 0.0000 0.0000 24303.5461 -37074.6931 308.8526 -61378.2392 -36896.4264 311.0168 -414.6020 -399.0394 350362.0536 14.5645 15.5001 PRESSURE: 39028000 -35.4146 157.115 347.553 157.115 -363.055 239.61 347.553 239.61 90.8997 GPRESSURE: 39028000 -7.98711 190.856 372.727 102.718 -356.572 185.817 306.431 250.33 37.2722 PRESSAVG: 39028000 -26.0591 -11.5507 26.0347 -11.5507 0.171622 2.60935 26.0347 2.60935 -6.61096 GPRESSAVG: 39028000 -26.7828 -10.4196 27.8078 -9.75253 0.760626 2.38071 24.5491 0.979668 -5.59299 TIMING: 39028000 CPU: 3074.09, 0.00939554/step Wall: 3074.09, 0.00939554/step, 28.6355 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39028000 1867.8642 10461.3823 6884.3382 95.9422 -81856.3199 801.9188 0.0000 0.0000 24384.6367 -37360.2375 309.8831 -61744.8742 -37180.8259 309.4911 -102.5231 -109.0956 350704.3192 -10.8328 -10.5384 LDB: ============= START OF LOAD BALANCING ============== 3077.49 LDB: ============== END OF LOAD BALANCING =============== 3077.49 LDB: =============== DONE WITH MIGRATION ================ 3077.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3077.88 LDB: Largest compute 3319 load 0.042271 is 12.8% of average load 0.329287 LDB: Average compute 0.011243 is 3.4% of average load 0.329287 LDB: TIME 3077.88 LOAD: AVG 0.329287 MAX 0.36616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 3077.88 LOAD: AVG 0.329287 MAX 0.36616 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 3077.89 LOAD: AVG 0.329287 MAX 0.347115 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 3077.89 LDB: =============== DONE WITH MIGRATION ================ 3077.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39028500 353.049 179.765 62.7695 179.765 359.388 -281.346 62.7695 -281.346 527.029 GPRESSURE: 39028500 355.269 144.765 183.736 114.885 337.205 -283.637 -27.661 -84.7872 613.97 PRESSAVG: 39028500 22.2041 31.3143 -53.5547 31.3143 -0.415507 -80.4665 -53.5547 -80.4665 -21.1001 GPRESSAVG: 39028500 24.3849 30.1658 -53.2863 27.9201 -1.559 -80.2803 -52.5788 -79.648 -21.2615 TIMING: 39028500 CPU: 3078.78, 0.00937977/step Wall: 3078.78, 0.00937977/step, 28.5862 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39028500 1856.2758 10592.7824 6851.3685 100.4766 -81669.7392 825.4076 0.0000 0.0000 24400.0340 -37043.3943 310.0788 -61443.4283 -36863.4892 309.9812 413.1551 435.4813 349638.1405 0.2295 0.5215 PRESSURE: 39029000 868.568 -125.418 43.514 -125.418 568.166 -244.506 43.514 -244.506 695.758 GPRESSURE: 39029000 725.851 -49.1122 159.728 -173.602 825.318 -165.293 60.1561 37.8017 630.214 PRESSAVG: 39029000 -21.4413 -9.64285 70.9895 -9.64285 47.7812 0.753471 70.9895 0.753471 -5.08876 GPRESSAVG: 39029000 -21.3677 -10.2119 72.0534 -9.73895 45.9054 0.00660612 68.0343 0.447906 -4.30816 TIMING: 39029000 CPU: 3083.42, 0.0092935/step Wall: 3083.42, 0.0092935/step, 28.322 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39029000 1948.9637 10509.4412 6817.6430 87.6249 -81637.6070 854.1068 0.0000 0.0000 24355.6332 -37064.1941 309.5146 -61419.8273 -36886.5504 310.0424 710.8306 727.1276 349478.7037 7.0837 6.7432 PRESSURE: 39029500 34.7132 -59.0589 160.743 -59.0589 -123.935 -268.57 160.743 -268.57 470.592 GPRESSURE: 39029500 79.2909 -130.54 99.0996 -102.801 -153.76 -396.975 128.925 -129.137 524.184 PRESSAVG: 39029500 -25.4379 -28.4625 27.4334 -28.4625 6.55556 -3.16413 27.4334 -3.16413 15.5187 GPRESSAVG: 39029500 -24.864 -27.9523 26.9975 -27.4436 5.95272 -1.4165 26.8919 -2.8664 16.4438 TIMING: 39029500 CPU: 3088.09, 0.00932287/step Wall: 3088.09, 0.00932287/step, 28.4102 hours remaining, 3787.394531 MB of memory in use. ENERGY: 39029500 1893.6446 10246.0876 6816.9524 110.0581 -81372.9726 631.7373 0.0000 0.0000 24440.4495 -37234.0431 310.5924 -61674.4926 -37042.7546 309.8269 127.1233 149.9048 350814.0225 -1.1212 -0.8225 LDB: ============= START OF LOAD BALANCING ============== 3092.43 LDB: ============== END OF LOAD BALANCING =============== 3092.43 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3092.43 LDB: ============= START OF LOAD BALANCING ============== 3092.81 LDB: Largest compute 3281 load 0.042814 is 13.0% of average load 0.328880 LDB: Average compute 0.011241 is 3.4% of average load 0.328880 LDB: TIME 3092.81 LOAD: AVG 0.32888 MAX 0.36681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.39 MB LDB: TIME 3092.81 LOAD: AVG 0.32888 MAX 0.36681 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: TIME 3092.82 LOAD: AVG 0.32888 MAX 0.34662 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.39 MB LDB: ============== END OF LOAD BALANCING =============== 3092.82 LDB: =============== DONE WITH MIGRATION ================ 3092.82 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39030000 WRITING COORDINATES TO RESTART FILE AT STEP 39030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39030000 118.932 -123.295 -245.835 -123.295 -261.368 113.087 -245.835 113.087 -690.957 GPRESSURE: 39030000 204.4 -86.4338 -334.818 -76.1082 -190.991 197.915 -328.78 62.9573 -734.733 PRESSAVG: 39030000 -15.3452 13.1987 -6.84116 13.1987 -29.1806 -22.379 -6.84116 -22.379 -1.56429 GPRESSAVG: 39030000 -16.0663 14.0748 -7.60888 11.6332 -29.0668 -21.8344 -5.24931 -21.5803 -2.54605 TIMING: 39030000 CPU: 3092.79, 0.00941187/step Wall: 3092.79, 0.00941187/step, 28.6801 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39030000 1958.5651 10264.2454 6864.8944 77.0553 -81176.5467 479.6212 0.0000 0.0000 24324.7411 -37207.4242 309.1220 -61532.1654 -37029.6768 309.2608 -277.7977 -240.4412 350000.7379 -15.3633 -15.8931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39030000 PRESSURE: 39030500 -693.553 43.5415 -442.74 43.5415 -48.6318 212.236 -442.74 212.236 -73.2182 GPRESSURE: 39030500 -715.02 121.401 -491.566 -7.50454 137.485 260.798 -288.589 142.031 -108.973 PRESSAVG: 39030500 -66.8763 34.8382 -4.20314 34.8382 46.2891 28.1959 -4.20314 28.1959 -24.5448 GPRESSAVG: 39030500 -64.8717 36.0002 -4.87836 36.2757 45.6767 28.6104 -5.73823 26.3127 -23.8149 TIMING: 39030500 CPU: 3097.46, 0.00933208/step Wall: 3097.46, 0.00933208/step, 28.4356 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39030500 1936.2913 10419.6594 6865.1185 95.8960 -81395.6169 567.3429 0.0000 0.0000 24279.3346 -37231.9742 308.5449 -61511.3089 -37050.9367 309.3415 -271.8011 -228.8358 350055.7663 -15.0440 -14.3366 PRESSURE: 39031000 -369.8 -96.8715 -481.515 -96.8715 -222.184 -184.955 -481.515 -184.955 -462.834 GPRESSURE: 39031000 -316.275 -127.243 -401.75 -77.5932 -188.938 -213.133 -453.879 -58.1158 -465.237 PRESSAVG: 39031000 -72.754 79.1791 -70.0103 79.1791 4.28674 41.3847 -70.0103 41.3847 -30.7779 GPRESSAVG: 39031000 -69.4027 77.2547 -69.6919 78.8316 3.71903 42.3803 -68.6752 42.8779 -30.978 TIMING: 39031000 CPU: 3102.12, 0.00931952/step Wall: 3102.12, 0.00931952/step, 28.3961 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39031000 1914.6297 10503.6694 6819.2048 87.0793 -81417.5764 467.0565 0.0000 0.0000 24454.0381 -37171.8985 310.7651 -61625.9366 -36990.7123 309.3756 -351.6060 -323.4836 350623.5528 -33.0817 -32.2206 LDB: ============= START OF LOAD BALANCING ============== 3107.4 LDB: ============== END OF LOAD BALANCING =============== 3107.4 LDB: =============== DONE WITH MIGRATION ================ 3107.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3107.77 LDB: Largest compute 1620 load 0.043236 is 13.1% of average load 0.329738 LDB: Average compute 0.011288 is 3.4% of average load 0.329738 LDB: TIME 3107.77 LOAD: AVG 0.329738 MAX 0.369637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3107.78 LOAD: AVG 0.329738 MAX 0.369637 PROXIES: TOTAL 1093 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3107.78 LOAD: AVG 0.329738 MAX 0.347579 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3107.78 LDB: =============== DONE WITH MIGRATION ================ 3107.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39031500 104.063 416.037 -82.4869 416.037 171.57 -11.2044 -82.4869 -11.2044 -237.127 GPRESSURE: 39031500 116.568 229.069 1.24952 376.633 293.429 94.8595 66.8583 -340.61 -298.048 PRESSAVG: 39031500 -4.47133 38.4974 -69.2423 38.4974 56.3983 -20.707 -69.2423 -20.707 3.43444 GPRESSAVG: 39031500 -4.23289 36.1258 -67.4507 39.3128 55.9736 -20.639 -67.8698 -18.3717 3.72462 TIMING: 39031500 CPU: 3106.81, 0.00938822/step Wall: 3106.81, 0.00938822/step, 28.6041 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39031500 1853.1412 10293.5375 6886.9338 94.2069 -81751.2302 794.6648 0.0000 0.0000 24654.4451 -37174.3007 313.3119 -61828.7459 -36984.4958 310.1001 12.8355 37.3164 350037.4263 18.4538 18.4885 PRESSURE: 39032000 -472.69 56.7729 -46.0596 56.7729 567.587 -368.945 -46.0596 -368.945 -110.636 GPRESSURE: 39032000 -310.019 147.355 72.8489 -138.233 481.012 -473.283 -32.1043 -420.445 -85.4744 PRESSAVG: 39032000 -52.6119 59.8792 -4.70244 59.8792 93.2636 -39.0869 -4.70244 -39.0869 -31.3879 GPRESSAVG: 39032000 -54.3269 58.6277 -7.33712 59.9335 95.0212 -40.1955 -5.55765 -37.3611 -31.5776 TIMING: 39032000 CPU: 3111.46, 0.00929352/step Wall: 3111.46, 0.00929352/step, 28.3143 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39032000 1936.0139 10500.2504 6857.8396 93.2800 -81836.7505 864.9928 0.0000 0.0000 24554.8143 -37029.5595 312.0458 -61584.3737 -36847.4879 310.1253 -5.2463 28.5062 349944.5115 3.0879 3.0389 PRESSURE: 39032500 -162.816 -19.8864 -169.532 -19.8864 -25.885 -23.7949 -169.532 -23.7949 -448.938 GPRESSURE: 39032500 -187.277 -79.8178 -175.41 -39.3901 81.2787 13.5387 -216.998 -150.098 -467.544 PRESSAVG: 39032500 -23.2677 44.1968 -36.629 44.1968 -8.42139 -28.3211 -36.629 -28.3211 8.37789 GPRESSAVG: 39032500 -23.0421 43.9183 -34.6298 44.6464 -9.75606 -29.6007 -38.056 -29.0392 9.68576 TIMING: 39032500 CPU: 3116.12, 0.00932698/step Wall: 3116.12, 0.00932698/step, 28.4149 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39032500 1975.9710 10443.9439 6871.1238 93.9139 -81505.8639 589.3790 0.0000 0.0000 24500.5971 -37030.9352 311.3568 -61531.5323 -36854.3008 311.3468 -212.5466 -191.1806 349985.5570 -7.7704 -7.7041 LDB: ============= START OF LOAD BALANCING ============== 3122.32 LDB: ============== END OF LOAD BALANCING =============== 3122.32 LDB: =============== DONE WITH MIGRATION ================ 3122.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3122.7 LDB: Largest compute 3084 load 0.041604 is 12.7% of average load 0.328730 LDB: Average compute 0.011240 is 3.4% of average load 0.328730 LDB: TIME 3122.7 LOAD: AVG 0.32873 MAX 0.354024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3122.7 LOAD: AVG 0.32873 MAX 0.354024 PROXIES: TOTAL 1092 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3122.71 LOAD: AVG 0.32873 MAX 0.346495 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3122.71 LDB: =============== DONE WITH MIGRATION ================ 3122.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 39033000 195.447 -55.1047 40.8916 -55.1047 453.517 258.416 40.8916 258.416 -394.067 GPRESSURE: 39033000 196.731 -62.5333 160.581 3.18803 496.374 330.609 -110.433 288.795 -384.073 PRESSAVG: 39033000 -21.4074 22.4085 -85.7431 22.4085 12.7358 -17.3341 -85.7431 -17.3341 -23.6512 GPRESSAVG: 39033000 -22.3769 23.8185 -84.9625 22.8395 13.8229 -17.7846 -86.07 -18.2021 -25.1844 TIMING: 39033000 CPU: 3120.81, 0.00938758/step Wall: 3120.81, 0.00938758/step, 28.5982 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39033000 1931.7411 10409.9358 6839.5461 94.3850 -81612.4009 717.9889 0.0000 0.0000 24739.4028 -36879.4012 314.3915 -61618.8040 -36695.2869 310.6304 84.9656 103.0105 349679.8695 -10.7743 -11.2461 PRESSURE: 39033500 -619.712 -94.9664 486.31 -94.9664 -77.4633 -43.1963 486.31 -43.1963 -1036.52 GPRESSURE: 39033500 -505.287 -112.83 440.748 -191.18 -97.4194 58.1542 136.564 126.354 -1082.71 PRESSAVG: 39033500 -8.88564 51.6916 -45.1158 51.6916 31.8186 -29.5505 -45.1158 -29.5505 6.0585 GPRESSAVG: 39033500 -9.18585 54.3242 -45.848 51.3853 29.5951 -28.7962 -45.5307 -28.2523 7.0066 TIMING: 39033500 CPU: 3125.47, 0.00931421/step Wall: 3125.47, 0.00931421/step, 28.3734 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39033500 1927.8097 10451.5604 6852.3202 92.6339 -81327.0758 449.6575 0.0000 0.0000 24582.0164 -36971.0777 312.3915 -61553.0941 -36790.1738 311.5139 -577.8995 -561.8040 350221.1984 9.6638 9.1386 PRESSURE: 39034000 -605.156 -409.6 -178.236 -409.6 -245.046 100.046 -178.236 100.046 -490.27 GPRESSURE: 39034000 -472.201 -281.073 -168.233 -139.309 -233.556 245.71 -214.309 104.652 -534.704 PRESSAVG: 39034000 -72.7139 -17.6325 -21.2093 -17.6325 29.7014 64.3363 -21.2093 64.3363 15.1374 GPRESSAVG: 39034000 -71.4499 -20.0074 -21.0042 -17.902 27.1721 64.1919 -21.6562 64.0171 15.0428 TIMING: 39034000 CPU: 3130.13, 0.00931895/step Wall: 3130.13, 0.00931895/step, 28.3866 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39034000 1898.9428 10350.9640 6820.8852 83.6826 -81013.6580 333.1769 0.0000 0.0000 24420.5138 -37105.4926 310.3391 -61526.0064 -36924.0649 310.1682 -446.8242 -413.4869 351150.4146 -9.2917 -9.7450 PRESSURE: 39034500 -223.976 -112.357 -132.811 -112.357 291.631 412.964 -132.811 412.964 38.796 GPRESSURE: 39034500 -288.714 68.4757 -76.3827 -169.815 326.84 334.253 -143.141 391.033 43.0633 PRESSAVG: 39034500 -40.4925 11.0992 -24.2281 11.0992 31.5916 20.836 -24.2281 20.836 -0.791875 GPRESSAVG: 39034500 -42.1284 11.9733 -23.8012 12.424 31.0885 18.9746 -22.4739 19.3081 0.026573 TIMING: 39034500 CPU: 3134.8, 0.00933006/step Wall: 3134.8, 0.00933005/step, 28.4191 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39034500 1932.1288 10380.4684 6875.0410 79.9511 -81589.1066 555.5351 0.0000 0.0000 24405.6617 -37360.3207 310.1503 -61765.9824 -37187.4644 309.2040 35.4838 27.0628 348580.5070 -3.2309 -3.6711 LDB: ============= START OF LOAD BALANCING ============== 3137.26 LDB: ============== END OF LOAD BALANCING =============== 3137.26 LDB: =============== DONE WITH MIGRATION ================ 3137.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3137.64 LDB: Largest compute 1030 load 0.042082 is 12.8% of average load 0.329769 LDB: Average compute 0.011271 is 3.4% of average load 0.329769 LDB: TIME 3137.64 LOAD: AVG 0.329769 MAX 0.356729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3137.64 LOAD: AVG 0.329769 MAX 0.356729 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3137.65 LOAD: AVG 0.329769 MAX 0.347548 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3137.65 LDB: =============== DONE WITH MIGRATION ================ 3137.65 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39035000 WRITING COORDINATES TO RESTART FILE AT STEP 39035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39035000 -372.842 52.2257 319.221 52.2257 -31.3918 88.9979 319.221 88.9979 -485.077 GPRESSURE: 39035000 -265.95 -42.8583 281.364 -137.55 -54.8548 83.0168 307.687 -28.8719 -553.755 PRESSAVG: 39035000 49.1373 5.61033 -30.3575 5.61033 -11.4182 22.5913 -30.3575 22.5913 -5.14978 GPRESSAVG: 39035000 49.6712 5.2304 -31.3831 3.91312 -11.5183 23.3213 -30.7855 20.4583 -6.19893 TIMING: 39035000 CPU: 3139.54, 0.00947864/step Wall: 3139.54, 0.00947864/step, 28.8704 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39035000 1891.5886 10286.7326 6872.5230 77.0218 -81476.8814 572.5645 0.0000 0.0000 24433.6026 -37342.8482 310.5054 -61776.4508 -37156.7083 310.3881 -296.4368 -291.5199 349870.0276 10.8564 10.6513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39035000 PRESSURE: 39035500 573.475 217.144 43.9701 217.144 472.911 45.498 43.9701 45.498 -202.714 GPRESSURE: 39035500 581.298 -5.16802 138.376 347.586 517.176 -9.13028 134.622 -32.2388 -203.031 PRESSAVG: 39035500 -14.5004 65.5106 -40.3141 65.5106 16.6675 -17.0387 -40.3141 -17.0387 15.1035 GPRESSAVG: 39035500 -15.7198 65.9543 -41.4617 65.5308 15.852 -18.6836 -39.9869 -17.0098 16.0773 TIMING: 39035500 CPU: 3144.22, 0.0093654/step Wall: 3144.22, 0.0093654/step, 28.5241 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39035500 1916.4084 10354.9908 6851.5340 86.0561 -81664.0207 853.9290 0.0000 0.0000 24481.0817 -37120.0208 311.1088 -61601.1025 -36943.6503 309.4949 281.2240 298.4810 349622.7428 5.7568 5.4032 PRESSURE: 39036000 88.0095 264.682 10.6476 264.682 246.488 -41.5739 10.6476 -41.5739 -830.715 GPRESSURE: 39036000 -37.2199 332.231 108.37 187.842 273.728 -38.3273 47.0842 54.688 -689.551 PRESSAVG: 39036000 -22.6502 28.6964 -15.402 28.6964 25.538 45.9184 -15.402 45.9184 -5.84656 GPRESSAVG: 39036000 -24.1459 28.877 -14.3022 27.0194 27.1463 45.3442 -16.8147 45.6377 -5.97438 TIMING: 39036000 CPU: 3148.92, 0.00941068/step Wall: 3148.92, 0.00941068/step, 28.6608 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39036000 1915.3885 10379.6017 6866.9768 81.0141 -81607.5234 547.3791 0.0000 0.0000 24607.2916 -37209.8715 312.7127 -61817.1631 -37031.3748 310.2784 -165.4058 -151.0144 348529.3114 -0.9863 -0.9913 LDB: ============= START OF LOAD BALANCING ============== 3152.34 LDB: ============== END OF LOAD BALANCING =============== 3152.34 LDB: =============== DONE WITH MIGRATION ================ 3152.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3152.72 LDB: Largest compute 1074 load 0.042704 is 12.9% of average load 0.330632 LDB: Average compute 0.011277 is 3.4% of average load 0.330632 LDB: TIME 3152.72 LOAD: AVG 0.330632 MAX 0.363773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3152.72 LOAD: AVG 0.330632 MAX 0.363773 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3152.72 LOAD: AVG 0.330632 MAX 0.347948 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3152.73 LDB: =============== DONE WITH MIGRATION ================ 3152.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 39036500 -476.785 387.436 -157.667 387.436 -240.16 254.706 -157.667 254.706 39.7717 GPRESSURE: 39036500 -472.216 330.998 -139.688 324.416 -246.354 179.082 -160.383 204.904 58.2039 PRESSAVG: 39036500 -13.7484 51.9492 -6.45238 51.9492 28.5057 -12.5265 -6.45238 -12.5265 7.34784 GPRESSAVG: 39036500 -12.5079 51.8984 -9.06874 51.096 26.6544 -12.5402 -6.06341 -14.4369 7.54862 TIMING: 39036500 CPU: 3153.63, 0.00940227/step Wall: 3153.63, 0.00940227/step, 28.6338 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39036500 1939.7548 10439.0642 6798.9693 93.3878 -81720.8194 685.3501 0.0000 0.0000 24695.4570 -37068.8362 313.8331 -61764.2932 -36884.5096 310.5105 -225.7245 -220.1220 348635.5802 7.3684 7.2317 PRESSURE: 39037000 -296.523 120.419 -135.811 120.419 -216.034 -146.315 -135.811 -146.315 -431.402 GPRESSURE: 39037000 -165.513 120.471 -148.995 -49.1627 -281.069 -69.9988 -325.538 -342.789 -477.977 PRESSAVG: 39037000 54.584 54.489 -17.5409 54.489 -0.466704 -28.948 -17.5409 -28.948 37.2195 GPRESSAVG: 39037000 55.7892 53.5168 -17.2826 57.1546 -0.0305644 -27.908 -19.1908 -30.3578 36.1512 TIMING: 39037000 CPU: 3158.28, 0.00931781/step Wall: 3158.28, 0.00931781/step, 28.3753 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39037000 1901.1220 10472.5909 6775.5034 83.9865 -81503.6663 625.9212 0.0000 0.0000 24338.0374 -37306.5049 309.2909 -61644.5423 -37129.4458 310.0946 -314.6530 -308.1862 350337.3334 30.4456 30.6366 PRESSURE: 39037500 -506.748 -5.61125 17.026 -5.61125 -146.274 -108.53 17.026 -108.53 60.9908 GPRESSURE: 39037500 -431.408 -51.5381 -51.5944 79.4261 -260.962 -13.3441 87.3094 69.5653 129.18 PRESSAVG: 39037500 -64.2403 15.8185 17.9711 15.8185 42.7436 3.40057 17.9711 3.40057 0.245331 GPRESSAVG: 39037500 -63.7288 15.524 19.5872 15.7695 42.7647 3.85137 19.698 4.66023 1.52985 TIMING: 39037500 CPU: 3162.95, 0.00932387/step Wall: 3162.95, 0.00932387/step, 28.3925 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39037500 1900.3220 10423.2184 6850.8416 95.8568 -81581.2926 671.6440 0.0000 0.0000 24346.5125 -37292.8972 309.3986 -61639.4098 -37098.9869 309.1284 -197.3438 -187.7299 349922.6361 -7.0838 -6.4781 LDB: ============= START OF LOAD BALANCING ============== 3167.26 LDB: ============== END OF LOAD BALANCING =============== 3167.26 LDB: =============== DONE WITH MIGRATION ================ 3167.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3167.64 LDB: Largest compute 3084 load 0.043493 is 13.2% of average load 0.330702 LDB: Average compute 0.011270 is 3.4% of average load 0.330702 LDB: TIME 3167.64 LOAD: AVG 0.330702 MAX 0.359626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3167.64 LOAD: AVG 0.330702 MAX 0.359626 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3167.65 LOAD: AVG 0.330702 MAX 0.348517 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3167.65 LDB: =============== DONE WITH MIGRATION ================ 3167.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 39038000 147.543 423.902 152.448 423.902 -29.2373 -202.984 152.448 -202.984 89.9608 GPRESSURE: 39038000 189.639 396.829 169.582 511.398 -90.1296 -207.957 76.9695 -123.357 190.891 PRESSAVG: 39038000 -33.5012 1.39581 -12.5257 1.39581 32.7328 -20.4478 -12.5257 -20.4478 1.16895 GPRESSAVG: 39038000 -33.251 1.81165 -12.5729 3.41307 34.5553 -23.8403 -11.7483 -20.0418 1.1404 TIMING: 39038000 CPU: 3167.62, 0.00935816/step Wall: 3167.62, 0.00935816/step, 28.4956 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39038000 1912.9411 10410.0222 6912.7980 91.6190 -81598.4478 793.0497 0.0000 0.0000 24172.7306 -37305.2873 307.1902 -61478.0179 -37127.6666 309.9059 69.4221 96.8002 348978.5271 0.1335 0.8149 PRESSURE: 39038500 83.0604 155.125 -27.5569 155.125 256.664 -56.4335 -27.5569 -56.4335 335.637 GPRESSURE: 39038500 106.635 213.316 -17.0069 227.496 408.248 -184.147 14.2077 -3.35295 220.687 PRESSAVG: 39038500 -14.0981 23.7799 48.3919 23.7799 -31.7809 -5.85736 48.3919 -5.85736 -2.97388 GPRESSAVG: 39038500 -14.1915 24.1704 49.3209 24.093 -29.7642 -5.39778 49.6401 -6.75768 -3.85404 TIMING: 39038500 CPU: 3172.26, 0.00927943/step Wall: 3172.26, 0.00927943/step, 28.2546 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39038500 1891.0859 10484.2873 6884.0774 83.6461 -81534.7561 665.1934 0.0000 0.0000 24489.0704 -37037.3956 311.2103 -61526.4659 -36860.9788 309.2415 225.1205 245.1900 349122.0823 -16.2843 -15.9366 PRESSURE: 39039000 -493.92 135.051 22.966 135.051 246.426 18.8273 22.966 18.8273 -305.995 GPRESSURE: 39039000 -436.24 -60.7939 5.74994 187.385 207.509 -72.3559 244.506 -75.9668 -294.326 PRESSAVG: 39039000 -0.301688 28.2021 -19.7431 28.2021 -11.6236 71.0259 -19.7431 71.0259 -0.713999 GPRESSAVG: 39039000 1.01452 26.7666 -21.0603 29.1331 -11.5815 70.1322 -21.2265 69.8123 -0.881689 TIMING: 39039000 CPU: 3176.93, 0.00932659/step Wall: 3176.93, 0.00932659/step, 28.3969 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39039000 1948.4501 10539.5108 6904.6281 82.1613 -81368.4821 623.5009 0.0000 0.0000 24314.5883 -36955.6427 308.9930 -61270.2309 -36774.1636 311.6095 -184.4966 -174.3524 350985.1381 -4.2131 -3.8162 LDB: ============= START OF LOAD BALANCING ============== 3182.19 LDB: ============== END OF LOAD BALANCING =============== 3182.19 LDB: =============== DONE WITH MIGRATION ================ 3182.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3182.57 LDB: Largest compute 1140 load 0.041818 is 12.7% of average load 0.329576 LDB: Average compute 0.011279 is 3.4% of average load 0.329576 LDB: TIME 3182.57 LOAD: AVG 0.329576 MAX 0.36715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3182.58 LOAD: AVG 0.329576 MAX 0.36715 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3182.58 LOAD: AVG 0.329576 MAX 0.347301 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3182.58 LDB: =============== DONE WITH MIGRATION ================ 3182.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39039500 186.875 -159.662 -296.909 -159.662 286.131 98.6987 -296.909 98.6987 253.313 GPRESSURE: 39039500 249.39 -259.819 -215.257 -10.969 299.145 184.535 -487.503 241.262 222.187 PRESSAVG: 39039500 24.3397 10.8246 -52.8149 10.8246 -15.1541 24.3649 -52.8149 24.3649 -13.0041 GPRESSAVG: 39039500 24.5174 10.3626 -51.501 11.9743 -15.8579 26.5464 -54.4835 23.252 -10.6064 TIMING: 39039500 CPU: 3181.62, 0.00937578/step Wall: 3181.62, 0.00937578/step, 28.5453 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39039500 1885.6107 10384.3756 6833.1530 79.8745 -81262.5045 609.3961 0.0000 0.0000 24377.7832 -37092.3114 309.7960 -61470.0946 -36913.3067 310.3944 242.1061 256.9072 350867.8955 -1.2728 -0.6489 WRITING COORDINATES TO DCD FILE AT STEP 39040000 WRITING COORDINATES TO RESTART FILE AT STEP 39040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39040000 317.914 162.535 34.6288 162.535 453.762 173.438 34.6288 173.438 400.944 GPRESSURE: 39040000 383.295 14.754 -74.3358 220.973 515.605 75.5779 189.224 66.3801 361.782 PRESSAVG: 39040000 47.3917 7.38941 -5.37868 7.38941 41.6888 13.2921 -5.37868 13.2921 -6.73583 GPRESSAVG: 39040000 45.2009 5.84817 -6.60093 6.49456 40.239 13.2462 -3.17594 12.2119 -7.2796 TIMING: 39040000 CPU: 3186.26, 0.00929557/step Wall: 3186.26, 0.00929557/step, 28.2999 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39040000 1897.9623 10571.3625 6832.2652 100.4071 -81345.7996 693.6376 0.0000 0.0000 24227.4108 -37022.7540 307.8851 -61250.1648 -36851.3834 310.2626 390.8733 420.2269 349924.5927 27.4482 26.0534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39040000 PRESSURE: 39040500 95.4499 -64.3729 402.763 -64.3729 -359.489 -222.319 402.763 -222.319 -69.3178 GPRESSURE: 39040500 10.1042 66.3003 416.342 9.93673 -183.655 -174.026 349.412 -127.562 -9.98475 PRESSAVG: 39040500 -32.5398 40.7319 -36.959 40.7319 47.336 -26.2793 -36.959 -26.2793 -15.7649 GPRESSAVG: 39040500 -31.2821 40.9048 -37.9047 42.9548 47.7414 -27.6633 -34.6743 -24.9506 -15.4456 TIMING: 39040500 CPU: 3190.92, 0.00930469/step Wall: 3190.92, 0.00930469/step, 28.3263 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39040500 1896.0297 10521.3876 6832.5605 88.0149 -81306.9147 554.5592 0.0000 0.0000 24503.0819 -36911.2808 311.3884 -61414.3628 -36730.9106 310.2882 -111.1191 -61.1784 351972.8132 -0.3229 0.3379 LDB: ============= START OF LOAD BALANCING ============== 3197.11 LDB: ============== END OF LOAD BALANCING =============== 3197.11 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3197.12 LDB: ============= START OF LOAD BALANCING ============== 3197.49 LDB: Largest compute 1272 load 0.041921 is 12.7% of average load 0.328817 LDB: Average compute 0.011250 is 3.4% of average load 0.328817 LDB: TIME 3197.49 LOAD: AVG 0.328817 MAX 0.359647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3197.5 LOAD: AVG 0.328817 MAX 0.359647 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3197.5 LOAD: AVG 0.328817 MAX 0.346593 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3197.51 LDB: =============== DONE WITH MIGRATION ================ 3197.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 39041000 -154.856 -95.212 142.771 -95.212 353.836 67.5572 142.771 67.5572 43.3876 GPRESSURE: 39041000 -117.13 28.8091 232.841 -77.3242 340.048 157.769 80.095 145.249 107.396 PRESSAVG: 39041000 -32.6184 23.2474 25.0294 23.2474 61.5002 -10.0168 25.0294 -10.0168 -1.81649 GPRESSAVG: 39041000 -31.999 23.4597 25.5053 19.7475 63.4633 -8.94212 24.5464 -11.4078 -1.04931 TIMING: 39041000 CPU: 3195.61, 0.0093827/step Wall: 3195.61, 0.0093827/step, 28.5625 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39041000 1939.0275 10483.5599 6857.2897 100.9782 -81647.0895 753.9860 0.0000 0.0000 24284.6111 -37227.6371 308.6120 -61512.2482 -37048.1069 310.3219 80.7893 110.1049 349851.9104 9.0218 10.1383 PRESSURE: 39041500 -191.667 2.42908 138.241 2.42908 -75.5473 78.4948 138.241 78.4948 -130.577 GPRESSURE: 39041500 -198.93 95.2152 199.482 -19.7996 -182.212 181.425 -113.89 -5.42564 36.4919 PRESSAVG: 39041500 -16.2118 -26.0145 -11.4224 -26.0145 -5.96301 13.7418 -11.4224 13.7418 0.876064 GPRESSAVG: 39041500 -16.807 -27.1079 -8.06936 -24.0001 -5.4034 13.4483 -11.0314 13.6919 1.35147 TIMING: 39041500 CPU: 3200.27, 0.00931773/step Wall: 3200.27, 0.00931773/step, 28.3634 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39041500 1882.3082 10427.2958 6820.7626 91.2179 -81502.6783 545.6893 0.0000 0.0000 24301.3956 -37434.0088 308.8253 -61735.4044 -37258.5285 308.4472 -132.5970 -114.8831 351892.2102 -7.0996 -6.9530 PRESSURE: 39042000 -101.034 -9.97619 45.6319 -9.97619 -202.537 -287.071 45.6319 -287.071 -10.1664 GPRESSURE: 39042000 -144.036 38.5612 102.66 -49.0785 -177.01 -232.28 139.074 -498.162 98.8007 PRESSAVG: 39042000 -77.9991 -2.92953 -35.6811 -2.92953 15.7246 9.343 -35.6811 9.343 -18.6874 GPRESSAVG: 39042000 -77.1131 -3.58164 -35.6652 -1.6865 17.5947 10.4865 -35.4588 11.1616 -18.9448 TIMING: 39042000 CPU: 3204.91, 0.00929705/step Wall: 3204.91, 0.00929705/step, 28.2992 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39042000 1861.5210 10401.6633 6902.1459 103.8037 -81631.7155 555.3262 0.0000 0.0000 24515.8266 -37291.4287 311.5503 -61807.2553 -37109.6580 308.8966 -104.5791 -74.0815 349930.5120 -26.9873 -26.1544 PRESSURE: 39042500 201.295 -260.346 111.717 -260.346 484.293 179.155 111.717 179.155 -13.2466 GPRESSURE: 39042500 112.206 -258.715 73.7608 -199.328 392.669 331.908 61.7215 83.2338 190.759 PRESSAVG: 39042500 -31.356 17.0802 -31.0389 17.0802 2.49474 -4.49153 -31.0389 -4.49153 13.7472 GPRESSAVG: 39042500 -32.2177 16.6809 -31.4377 17.3707 2.87195 -4.01692 -30.8959 -5.69215 13.3241 TIMING: 39042500 CPU: 3209.61, 0.00938784/step Wall: 3209.61, 0.00938784/step, 28.5742 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39042500 1877.1532 10474.7564 6877.4866 79.4190 -81505.5979 721.6226 0.0000 0.0000 24472.4257 -37002.7344 310.9988 -61475.1600 -36823.2548 310.9000 224.1138 231.8779 350361.8069 -5.0380 -5.3406 LDB: ============= START OF LOAD BALANCING ============== 3212.07 LDB: ============== END OF LOAD BALANCING =============== 3212.07 LDB: =============== DONE WITH MIGRATION ================ 3212.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3212.45 LDB: Largest compute 3083 load 0.041847 is 12.7% of average load 0.329952 LDB: Average compute 0.011267 is 3.4% of average load 0.329952 LDB: TIME 3212.46 LOAD: AVG 0.329952 MAX 0.361529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3212.46 LOAD: AVG 0.329952 MAX 0.361529 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3212.46 LOAD: AVG 0.329952 MAX 0.347878 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3212.47 LDB: =============== DONE WITH MIGRATION ================ 3212.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 39043000 -84.344 -350.889 101.62 -350.889 390.549 -42.5802 101.62 -42.5802 -98.4181 GPRESSURE: 39043000 152.269 -258.038 43.5303 -313.252 142.766 17.4624 24.8655 -15.2122 -50.801 PRESSAVG: 39043000 -15.5313 11.1339 -36.4056 11.1339 25.2 -38.0514 -36.4056 -38.0514 16.2622 GPRESSAVG: 39043000 -17.3885 12.9867 -34.5092 9.6772 23.927 -39.5814 -39.2359 -35.6037 16.1646 TIMING: 39043000 CPU: 3214.25, 0.00928687/step Wall: 3214.25, 0.00928687/step, 28.2656 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39043000 1898.0336 10483.0850 6790.5990 90.6961 -81368.9757 630.8356 0.0000 0.0000 24176.4912 -37299.2354 307.2380 -61475.7265 -37134.2276 309.9571 69.2624 81.4111 350294.5615 8.6436 7.5677 PRESSURE: 39043500 -179.276 95.4024 -70.3917 95.4024 -165.778 -87.4784 -70.3917 -87.4784 -234.238 GPRESSURE: 39043500 -51.6991 101.098 -87.5603 124.946 -151.278 -252.012 43.3546 -179.827 -320.377 PRESSAVG: 39043500 -5.22431 -60.3179 -30.6973 -60.3179 2.50349 0.0770714 -30.6973 0.0770715 24.1378 GPRESSAVG: 39043500 -4.69081 -62.2988 -33.3786 -60.9044 2.54353 0.972786 -31.4229 0.0878695 23.1611 TIMING: 39043500 CPU: 3218.88, 0.00924763/step Wall: 3218.88, 0.00924763/step, 28.1449 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39043500 1896.2350 10459.9917 6844.0723 94.2342 -81441.1729 642.6501 0.0000 0.0000 24258.9622 -37245.0274 308.2860 -61503.9896 -37068.4939 308.7364 -193.0975 -174.4516 351285.4254 7.1390 7.0046 PRESSURE: 39044000 140.029 36.1252 -622.011 36.1252 185.232 -276.464 -622.011 -276.464 483.863 GPRESSURE: 39044000 115.372 49.8289 -738.038 -107.681 278.65 -344.873 -368.366 -297.549 553.474 PRESSAVG: 39044000 7.02701 1.31 -51.5381 1.31 25.3698 -33.8037 -51.5381 -33.8037 -2.85138 GPRESSAVG: 39044000 8.3251 1.47659 -50.8249 2.31487 26.0164 -33.6493 -51.634 -30.6099 -1.94765 TIMING: 39044000 CPU: 3223.52, 0.00929004/step Wall: 3223.52, 0.00929004/step, 28.2727 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39044000 1932.6072 10430.9053 6883.8392 97.2709 -81741.7547 844.2704 0.0000 0.0000 24607.1171 -36945.7447 312.7104 -61552.8618 -36769.9087 309.3665 269.7080 315.8318 348997.9310 9.8485 10.7979 LDB: ============= START OF LOAD BALANCING ============== 3226.92 LDB: ============== END OF LOAD BALANCING =============== 3226.92 LDB: =============== DONE WITH MIGRATION ================ 3226.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3227.29 LDB: Largest compute 166 load 0.041744 is 12.7% of average load 0.329150 LDB: Average compute 0.011252 is 3.4% of average load 0.329150 LDB: TIME 3227.29 LOAD: AVG 0.32915 MAX 0.35378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3227.29 LOAD: AVG 0.32915 MAX 0.35378 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3227.3 LOAD: AVG 0.32915 MAX 0.346847 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3227.3 LDB: =============== DONE WITH MIGRATION ================ 3227.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39044500 48.4859 -117.445 -18.898 -117.445 -66.4731 -153.989 -18.898 -153.989 380.726 GPRESSURE: 39044500 65.13 -109.678 -13.0179 40.7223 30.1927 -122.307 -25.8434 -52.8281 302.386 PRESSAVG: 39044500 32.0893 -37.5025 -20.9213 -37.5025 42.5827 7.58616 -20.9213 7.58616 -24.9336 GPRESSAVG: 39044500 31.8999 -36.9449 -18.9948 -38.455 42.2774 7.54874 -22.2725 9.01288 -24.194 TIMING: 39044500 CPU: 3228.18, 0.00932691/step Wall: 3228.18, 0.00932691/step, 28.3836 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39044500 1928.3883 10497.2062 6861.6735 83.2302 -81308.4964 607.0842 0.0000 0.0000 24449.7771 -36881.1368 310.7109 -61330.9139 -36705.4710 310.1855 120.9131 132.5694 348695.5664 16.5795 16.6611 WRITING COORDINATES TO DCD FILE AT STEP 39045000 WRITING COORDINATES TO RESTART FILE AT STEP 39045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39045000 -162.393 -280.618 -145.785 -280.618 45.5033 239.931 -145.785 239.931 456.814 GPRESSURE: 39045000 -227.781 -234.31 -251.978 -129.945 19.931 136.598 -125.981 212.75 542.31 PRESSAVG: 39045000 17.5059 -13.51 -40.8643 -13.51 12.3715 49.4462 -40.8643 49.4462 31.7934 GPRESSAVG: 39045000 15.871 -14.0731 -39.4026 -13.9383 11.6655 50.3637 -40.3711 49.888 32.8857 TIMING: 39045000 CPU: 3232.85, 0.00932749/step Wall: 3232.85, 0.0093275/step, 28.3841 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39045000 1957.3044 10426.1576 6899.6984 93.7426 -81348.4117 633.8570 0.0000 0.0000 24483.9094 -36853.7422 311.1447 -61337.6516 -36677.5895 311.7721 113.3082 111.4866 350963.4969 20.5569 20.1407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39045000 PRESSURE: 39045500 469.82 -319.293 50.3737 -319.293 150.42 13.7233 50.3737 13.7233 476.054 GPRESSURE: 39045500 491.159 -263.009 87.3151 -285.716 170.372 123.031 32.901 173.91 514.891 PRESSAVG: 39045500 -78.081 -62.2131 -36.1989 -62.2131 29.3298 -0.993579 -36.1989 -0.993579 9.66006 GPRESSAVG: 39045500 -78.0932 -63.3367 -36.9421 -63.3954 29.601 -1.33234 -36.228 -4.0109 11.5472 TIMING: 39045500 CPU: 3237.56, 0.00943202/step Wall: 3237.56, 0.00943202/step, 28.7008 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39045500 1908.1671 10427.9330 6869.7369 86.3717 -81503.1876 644.6268 0.0000 0.0000 24474.2971 -37092.0551 311.0226 -61566.3522 -36915.2487 310.3525 365.4311 392.1408 348834.1721 -13.0304 -12.3150 LDB: ============= START OF LOAD BALANCING ============== 3241.91 LDB: ============== END OF LOAD BALANCING =============== 3241.91 LDB: =============== DONE WITH MIGRATION ================ 3241.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3242.28 LDB: Largest compute 1972 load 0.044403 is 13.4% of average load 0.330856 LDB: Average compute 0.011284 is 3.4% of average load 0.330856 LDB: TIME 3242.29 LOAD: AVG 0.330856 MAX 0.361219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3242.29 LOAD: AVG 0.330856 MAX 0.361219 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3242.29 LOAD: AVG 0.330856 MAX 0.348702 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3242.29 LDB: =============== DONE WITH MIGRATION ================ 3242.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39046000 -107.918 264.348 333.782 264.348 -391.632 -17.2415 333.782 -17.2415 -537.072 GPRESSURE: 39046000 -73.0468 149.492 335.246 256.159 -476.035 -8.84206 312.681 87.0318 -442.981 PRESSAVG: 39046000 -31.9822 -59.0931 38.2786 -59.0931 53.3127 4.51474 38.2786 4.51474 5.36705 GPRESSAVG: 39046000 -32.8006 -59.9048 39.8752 -58.2804 55.2546 3.04646 37.9495 6.53879 2.95472 TIMING: 39046000 CPU: 3242.26, 0.00938409/step Wall: 3242.26, 0.00938409/step, 28.5537 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39046000 1969.9855 10491.3719 6846.3332 90.9804 -81153.2470 482.3223 0.0000 0.0000 24240.2226 -37032.0311 308.0479 -61272.2537 -36854.2726 310.1114 -345.5407 -330.6878 350950.9729 8.8992 8.4696 PRESSURE: 39046500 -389.467 76.2646 120.073 76.2646 123.997 28.4986 120.073 28.4986 232.205 GPRESSURE: 39046500 -184.612 152.409 120.743 57.011 60.5928 347.936 83.9373 -17.6383 138.431 PRESSAVG: 39046500 -0.0641578 0.281758 10.0761 0.281758 -18.5824 67.5899 10.0761 67.5899 -2.44403 GPRESSAVG: 39046500 0.507715 -1.55612 11.1772 1.77688 -18.2147 69.7178 9.33932 67.2531 -3.72148 TIMING: 39046500 CPU: 3246.89, 0.00925953/step Wall: 3246.89, 0.00925953/step, 28.1734 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39046500 1900.3821 10466.0291 6872.3681 98.0728 -81680.3879 774.8330 0.0000 0.0000 24441.4485 -37127.2542 310.6051 -61568.7027 -36956.6028 309.7667 -11.0884 4.8039 350102.8037 -7.0302 -7.1428 PRESSURE: 39047000 -688.615 -251.644 156.42 -251.644 53.1449 142.594 156.42 142.594 293.391 GPRESSURE: 39047000 -680.067 -98.9533 142.754 -296.892 201.534 131.877 222.076 244.148 203.544 PRESSAVG: 39047000 -81.3612 68.7677 21.5817 68.7677 26.4003 71.1941 21.5817 71.1941 17.5931 GPRESSAVG: 39047000 -81.6816 67.902 21.9799 70.1232 28.3112 70.5162 23.9348 71.8669 17.9668 TIMING: 39047000 CPU: 3251.55, 0.00932876/step Wall: 3251.55, 0.00932876/step, 28.3827 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39047000 1942.0543 10408.8895 6905.6127 83.4717 -81294.9927 671.1621 0.0000 0.0000 24244.2084 -37039.5939 308.0986 -61283.8023 -36861.5567 310.0506 -114.0263 -91.6631 350094.7144 -12.4559 -11.8012 LDB: ============= START OF LOAD BALANCING ============== 3256.81 LDB: ============== END OF LOAD BALANCING =============== 3256.81 LDB: =============== DONE WITH MIGRATION ================ 3256.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3257.19 LDB: Largest compute 1184 load 0.039758 is 12.0% of average load 0.330582 LDB: Average compute 0.011254 is 3.4% of average load 0.330582 LDB: TIME 3257.2 LOAD: AVG 0.330582 MAX 0.360972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3257.2 LOAD: AVG 0.330582 MAX 0.360972 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3257.2 LOAD: AVG 0.330582 MAX 0.348557 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3257.2 LDB: =============== DONE WITH MIGRATION ================ 3257.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 39047500 21.6347 60.2705 201.745 60.2705 -2.55753 83.9852 201.745 83.9852 -229.56 GPRESSURE: 39047500 56.8655 60.4274 200.104 85.9696 55.4835 221.18 127.197 -69.4902 -250.839 PRESSAVG: 39047500 -46.9467 18.9452 31.4106 18.9452 24.9184 4.82141 31.4106 4.82141 11.935 GPRESSAVG: 39047500 -46.0012 19.8229 31.5526 19.2989 25.1644 7.50525 30.6321 4.32411 12.5817 TIMING: 39047500 CPU: 3256.23, 0.00936497/step Wall: 3256.23, 0.00936497/step, 28.4916 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39047500 1927.0670 10528.0858 6835.1396 95.5256 -81349.2008 531.4295 0.0000 0.0000 24535.2868 -36896.6664 311.7976 -61431.9532 -36724.7606 310.2086 -70.1610 -46.1635 349864.2776 -3.3645 -2.7517 PRESSURE: 39048000 -575.413 -124.477 -60.2985 -124.477 61.8419 298.345 -60.2985 298.345 -57.0073 GPRESSURE: 39048000 -535.009 0.514457 -96.4096 -7.74067 16.4782 230.777 18.5063 186.541 -0.930455 PRESSAVG: 39048000 -7.96142 -17.0962 18.1795 -17.0962 12.8451 49.2597 18.1795 49.2597 43.0251 GPRESSAVG: 39048000 -7.77064 -17.3477 17.6407 -18.0646 12.2673 48.2498 16.7757 49.7258 43.3107 TIMING: 39048000 CPU: 3260.88, 0.00929747/step Wall: 3260.88, 0.00929747/step, 28.285 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39048000 1905.6250 10386.1414 6828.2018 96.4253 -81503.3487 651.1909 0.0000 0.0000 24602.2557 -37033.5086 312.6487 -61635.7643 -36857.1477 310.6392 -190.1927 -173.1539 350411.3288 15.9696 15.9358 PRESSURE: 39048500 198.228 -7.42416 90.785 -7.42416 -242.38 308.098 90.785 308.098 130.999 GPRESSURE: 39048500 90.8159 -81.6589 146.82 24.0382 -113.681 337.048 21.7217 114.651 172.784 PRESSAVG: 39048500 -48.8585 24.3265 51.8577 24.3265 12.8923 -64.1044 51.8577 -64.1044 29.4259 GPRESSAVG: 39048500 -49.2224 22.4898 53.0482 26.6156 12.6355 -64.9571 51.8573 -64.7239 30.1889 TIMING: 39048500 CPU: 3265.54, 0.00931617/step Wall: 3265.54, 0.00931618/step, 28.3406 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39048500 1905.7788 10435.1403 6926.3637 97.4026 -81456.5874 633.8258 0.0000 0.0000 24653.1129 -36804.9633 313.2950 -61458.0763 -36625.6214 311.3932 28.9490 49.9729 350576.7589 -2.1801 -2.1326 LDB: ============= START OF LOAD BALANCING ============== 3271.72 LDB: ============== END OF LOAD BALANCING =============== 3271.72 LDB: =============== DONE WITH MIGRATION ================ 3271.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3272.1 LDB: Largest compute 1972 load 0.044939 is 13.7% of average load 0.328454 LDB: Average compute 0.011201 is 3.4% of average load 0.328454 LDB: TIME 3272.1 LOAD: AVG 0.328454 MAX 0.365416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3272.1 LOAD: AVG 0.328454 MAX 0.365416 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3272.11 LOAD: AVG 0.328454 MAX 0.346276 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3272.11 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3272.11 PRESSURE: 39049000 343.701 21.8344 -78.8877 21.8344 -99.5005 -27.1348 -78.8877 -27.1348 537.925 GPRESSURE: 39049000 462.753 104.766 -111.932 26.4154 -62.2906 -14.5306 -71.1308 -55.9086 479.093 PRESSAVG: 39049000 15.9374 25.703 9.60996 25.703 49.6506 22.2761 9.60996 22.2761 14.3118 GPRESSAVG: 39049000 12.886 25.9112 9.49122 23.6709 49.6802 21.8313 9.59606 20.4834 12.5788 TIMING: 39049000 CPU: 3270.21, 0.0093349/step Wall: 3270.21, 0.0093349/step, 28.3963 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39049000 1920.0657 10578.9479 6834.8814 85.9232 -81269.2411 663.4486 0.0000 0.0000 24623.5630 -36562.4113 312.9194 -61185.9743 -36383.2112 312.4969 260.7087 293.1852 351622.3841 26.6333 25.0483 PRESSURE: 39049500 39.6074 379.795 -67.2961 379.795 311.577 122.895 -67.2961 122.895 12.7892 GPRESSURE: 39049500 96.456 313.161 17.9606 192.24 289.733 52.5299 -52.4653 133.456 83.4514 PRESSAVG: 39049500 -31.2823 18.9292 19.683 18.9292 13.9396 -3.49889 19.683 -3.49889 6.86234 GPRESSAVG: 39049500 -28.6665 18.1593 19.307 21.3551 13.5267 -4.08838 20.7388 -3.13151 7.85211 TIMING: 39049500 CPU: 3274.88, 0.00934519/step Wall: 3274.88, 0.00934519/step, 28.4263 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39049500 1872.0651 10482.2046 6850.9450 94.9347 -81098.4045 622.0963 0.0000 0.0000 24341.1933 -36834.9655 309.3311 -61176.1588 -36660.4819 311.2364 121.3244 156.5467 352602.6825 -3.4935 -2.4292 PRESSURE: 39050000 -448.526 137.286 117.894 137.286 -14.2607 -103.961 117.894 -103.961 -113.639 GPRESSURE: 39050000 -315.703 83.1392 57.7471 286.759 48.4815 -34.3245 -119.973 -24.7391 -315.845 PRESSAVG: 39050000 -15.2673 9.70357 -53.8923 9.70357 1.4794 65.3936 -53.8923 65.3936 8.91456 GPRESSAVG: 39050000 -15.9079 10.1374 -54.055 10.2072 2.40646 66.1065 -55.8426 65.223 8.96021 TIMING: 39050000 CPU: 3279.54, 0.00932672/step Wall: 3279.54, 0.00932672/step, 28.3688 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39050000 1910.4813 10525.3362 6934.8723 95.2607 -81638.5683 660.6573 0.0000 0.0000 24519.9332 -36992.0272 311.6025 -61511.9604 -36812.3425 310.5388 -192.1419 -194.3556 350890.6592 -1.6244 -1.5138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39050000 WRITING COORDINATES TO DCD FILE AT STEP 39050000 WRITING COORDINATES TO RESTART FILE AT STEP 39050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39050500 209.059 -166.772 -0.825259 -166.772 -36.0275 119.06 -0.825259 119.06 17.3216 GPRESSURE: 39050500 216.256 -365.228 -6.42072 -290.827 5.13227 83.5085 -96.5311 29.9934 52.7347 PRESSAVG: 39050500 -30.5044 -3.63776 1.54416 -3.63776 41.8163 7.55259 1.54416 7.55259 -17.8629 GPRESSAVG: 39050500 -30.5433 -3.87035 1.88522 -5.42598 41.1617 8.00054 1.53472 6.8713 -17.4306 TIMING: 39050500 CPU: 3284.22, 0.00934527/step Wall: 3284.22, 0.00934526/step, 28.4239 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39050500 1901.2042 10444.2260 6816.2102 92.4466 -81485.5074 640.6267 0.0000 0.0000 24174.8746 -37415.9192 307.2175 -61590.7937 -37236.2911 310.3443 63.4509 91.3743 350390.6302 -2.1837 -2.2707 LDB: ============= START OF LOAD BALANCING ============== 3286.68 LDB: ============== END OF LOAD BALANCING =============== 3286.68 LDB: =============== DONE WITH MIGRATION ================ 3286.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3287.05 LDB: Largest compute 3083 load 0.042673 is 13.0% of average load 0.327820 LDB: Average compute 0.011209 is 3.4% of average load 0.327820 LDB: TIME 3287.06 LOAD: AVG 0.32782 MAX 0.358241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3287.06 LOAD: AVG 0.32782 MAX 0.358241 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3287.06 LOAD: AVG 0.32782 MAX 0.344737 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3287.06 LDB: =============== DONE WITH MIGRATION ================ 3287.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 39051000 278.533 95.7083 -44.8109 95.7083 -42.3722 -142.776 -44.8109 -142.776 391.583 GPRESSURE: 39051000 219.042 -34.071 -51.7851 247.727 146.714 -104.322 -54.1635 -274.9 367.37 PRESSAVG: 39051000 -50.581 38.6177 3.02219 38.6177 12.778 45.3801 3.02219 45.3801 -20.2957 GPRESSAVG: 39051000 -51.5497 37.9472 1.39278 37.2468 12.8706 42.6783 4.86493 44.7669 -21.0187 TIMING: 39051000 CPU: 3288.86, 0.0092963/step Wall: 3288.86, 0.0092963/step, 28.2737 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39051000 1890.3951 10461.1205 6820.0820 94.6029 -81490.1118 748.8397 0.0000 0.0000 24312.9599 -37162.1116 308.9723 -61475.0715 -36981.3285 309.6898 209.2480 244.3754 350606.5273 -19.3662 -19.8993 PRESSURE: 39051500 -250.59 -128.619 -272.15 -128.619 -94.8063 -337.265 -272.15 -337.265 24.3785 GPRESSURE: 39051500 -231.784 -127.409 -225.05 -158.556 18.6916 -385.216 -181.913 -143.247 -46.6796 PRESSAVG: 39051500 -24.0939 11.0175 -70.9593 11.0175 9.09717 76.6728 -70.9593 76.6728 27.0012 GPRESSAVG: 39051500 -25.2776 12.678 -69.5265 11.1979 8.34042 78.9858 -72.1909 78.4409 28.2435 TIMING: 39051500 CPU: 3293.51, 0.00928696/step Wall: 3293.51, 0.00928696/step, 28.244 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39051500 1921.6549 10486.2232 6881.7165 78.6071 -81492.9520 584.9921 0.0000 0.0000 24394.4842 -37145.2740 310.0083 -61539.7582 -36975.2919 309.3830 -107.0058 -86.5906 350348.7941 4.0015 3.7688 PRESSURE: 39052000 8.30218 56.362 212.645 56.362 -80.3154 20.8002 212.645 20.8002 -96.181 GPRESSURE: 39052000 60.2308 -84.2191 143.075 158.497 -166.007 -26.8136 182.828 -175.331 -6.00342 PRESSAVG: 39052000 -22.9231 65.78 -49.7827 65.78 38.7556 -14.1679 -49.7827 -14.1679 -36.1039 GPRESSAVG: 39052000 -23.3732 67.009 -49.4298 64.6024 37.6419 -13.0282 -48.7896 -15.0624 -35.4491 TIMING: 39052000 CPU: 3298.15, 0.00928528/step Wall: 3298.15, 0.00928528/step, 28.2376 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39052000 1916.6911 10387.5942 6916.7095 90.3364 -81508.4391 660.8013 0.0000 0.0000 24356.3337 -37179.9728 309.5235 -61536.3065 -37010.4004 310.2850 -56.0648 -37.2598 349922.1184 -6.7571 -7.0601 LDB: ============= START OF LOAD BALANCING ============== 3301.54 LDB: ============== END OF LOAD BALANCING =============== 3301.54 LDB: =============== DONE WITH MIGRATION ================ 3301.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3301.92 LDB: Largest compute 3083 load 0.041951 is 12.8% of average load 0.328518 LDB: Average compute 0.011241 is 3.4% of average load 0.328518 LDB: TIME 3301.92 LOAD: AVG 0.328518 MAX 0.354484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3301.92 LOAD: AVG 0.328518 MAX 0.354484 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3301.93 LOAD: AVG 0.328518 MAX 0.346361 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3301.93 LDB: =============== DONE WITH MIGRATION ================ 3301.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 39052500 428.778 118.689 -418.788 118.689 431.362 528.771 -418.788 528.771 559.531 GPRESSURE: 39052500 577.085 22.4024 -313.893 161.63 439.49 495.053 -411.992 338.146 466.813 PRESSAVG: 39052500 21.0521 22.6713 -39.1097 22.6713 13.4209 3.54461 -39.1097 3.54461 -16.8787 GPRESSAVG: 39052500 22.3936 24.0947 -38.5766 22.2856 13.0142 3.04949 -40.2404 3.93441 -16.6511 TIMING: 39052500 CPU: 3302.82, 0.00933259/step Wall: 3302.82, 0.00933259/step, 28.3801 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39052500 1864.1782 10407.9941 6872.1585 86.0288 -81585.9486 780.0520 0.0000 0.0000 24604.6108 -36970.9263 312.6786 -61575.5371 -36788.2884 310.4611 473.2241 494.4625 349868.1614 5.8648 6.2523 PRESSURE: 39053000 111.076 423.529 69.9733 423.529 157.894 9.96818 69.9733 9.96818 43.0449 GPRESSURE: 39053000 100.768 263.506 67.5286 580.084 133.912 57.6117 120.894 -36.5283 111.422 PRESSAVG: 39053000 6.87115 45.4587 65.3684 45.4587 19.0854 70.5331 65.3684 70.5331 19.0516 GPRESSAVG: 39053000 6.77655 44.5285 67.4676 48.216 19.6601 71.2617 66.12 71.0661 19.9759 TIMING: 39053000 CPU: 3307.48, 0.00932936/step Wall: 3307.48, 0.00932936/step, 28.369 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39053000 1957.3325 10503.9469 6911.3061 89.6563 -81469.1765 700.7278 0.0000 0.0000 24555.8871 -36750.3199 312.0594 -61306.2070 -36573.7915 311.1723 104.0050 115.3674 350103.6496 15.0027 15.4709 PRESSURE: 39053500 348.484 107.527 -88.4612 107.527 476.222 97.7512 -88.4612 97.7512 669.97 GPRESSURE: 39053500 440.909 58.847 -249.389 223.124 473.721 125.536 72.2414 228.46 694.011 PRESSAVG: 39053500 -12.6736 -21.8623 34.8588 -21.8623 -15.3703 0.057064 34.8588 0.057064 20.7041 GPRESSAVG: 39053500 -12.0793 -21.1169 33.7652 -23.5486 -15.7317 1.39833 34.4029 0.810438 20.2364 TIMING: 39053500 CPU: 3312.17, 0.00936877/step Wall: 3312.17, 0.00936877/step, 28.4876 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39053500 1907.8068 10303.8215 6855.9021 98.2449 -81678.8497 771.8621 0.0000 0.0000 24532.5014 -37208.7109 311.7622 -61741.2124 -37032.3047 310.9249 498.2254 536.2134 349174.3905 -2.4466 -2.5248 LDB: ============= START OF LOAD BALANCING ============== 3316.5 LDB: ============== END OF LOAD BALANCING =============== 3316.5 LDB: =============== DONE WITH MIGRATION ================ 3316.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3316.88 LDB: Largest compute 1316 load 0.042648 is 12.9% of average load 0.329576 LDB: Average compute 0.011282 is 3.4% of average load 0.329576 LDB: TIME 3316.88 LOAD: AVG 0.329576 MAX 0.359679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3316.88 LOAD: AVG 0.329576 MAX 0.359679 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3316.88 LOAD: AVG 0.329576 MAX 0.347381 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3316.89 LDB: =============== DONE WITH MIGRATION ================ 3316.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39054000 343.16 566.962 285.847 566.962 112.389 -577.784 285.847 -577.784 -265.035 GPRESSURE: 39054000 280.225 430.953 211.645 404.103 127.458 -466.424 315.193 -322.88 -184.493 PRESSAVG: 39054000 -17.9346 15.7396 22.4533 15.7396 1.75716 -37.017 22.4533 -37.017 29.8634 GPRESSAVG: 39054000 -19.5561 15.2107 23.8585 13.9561 3.02781 -36.4394 22.6328 -36.5214 30.3438 TIMING: 39054000 CPU: 3316.85, 0.00936875/step Wall: 3316.85, 0.00936876/step, 28.4862 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39054000 1872.6373 10275.9550 6890.2827 93.9113 -81791.5973 987.0390 0.0000 0.0000 24264.8546 -37406.9173 308.3609 -61671.7720 -37237.4201 309.3419 63.5049 74.3966 350350.8989 4.5620 4.6052 PRESSURE: 39054500 -58.7689 211.909 441.138 211.909 65.6821 -228.211 441.138 -228.211 11.7058 GPRESSURE: 39054500 2.28405 144.01 270.565 406.575 89.1864 -350.577 188.73 -271.605 18.1331 PRESSAVG: 39054500 12.731 36.0483 -16.1356 36.0483 17.945 -17.6291 -16.1356 -17.6291 -20.1889 GPRESSAVG: 39054500 13.081 35.0763 -14.8593 36.3588 17.1361 -17.1461 -15.5424 -17.008 -18.9665 TIMING: 39054500 CPU: 3321.5, 0.0093063/step Wall: 3321.5, 0.0093063/step, 28.295 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39054500 1894.7670 10361.2506 6876.7476 90.2980 -81229.7660 406.0661 0.0000 0.0000 24414.7662 -37185.8705 310.2660 -61600.6367 -37009.5014 309.0312 6.2063 36.5345 349078.1094 3.4957 3.7502 WRITING COORDINATES TO DCD FILE AT STEP 39055000 WRITING COORDINATES TO RESTART FILE AT STEP 39055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39055000 382.363 -7.23096 2.37729 -7.23096 -30.1489 74.2135 2.37729 74.2135 81.6069 GPRESSURE: 39055000 256.554 50.483 25.1223 -33.358 64.3927 -56.4647 68.645 -75.3854 93.9237 PRESSAVG: 39055000 -90.4917 17.5009 5.87416 17.5009 -19.723 22.5074 5.87416 22.5074 43.8 GPRESSAVG: 39055000 -93.356 17.5913 5.54052 15.235 -19.3309 20.6686 2.30528 22.9973 44.2513 TIMING: 39055000 CPU: 3326.16, 0.00930695/step Wall: 3326.16, 0.00930695/step, 28.2957 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39055000 1842.1042 10393.5048 6890.9609 84.6837 -81403.1813 650.7218 0.0000 0.0000 24529.0811 -37012.1249 311.7188 -61541.2060 -36833.5752 310.7663 144.6069 138.2902 351346.7293 -22.1382 -22.8119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39055000 LDB: ============= START OF LOAD BALANCING ============== 3331.4 LDB: ============== END OF LOAD BALANCING =============== 3331.4 LDB: =============== DONE WITH MIGRATION ================ 3331.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3331.78 LDB: Largest compute 3084 load 0.043035 is 13.1% of average load 0.328711 LDB: Average compute 0.011245 is 3.4% of average load 0.328711 LDB: TIME 3331.78 LOAD: AVG 0.328711 MAX 0.349863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3331.78 LOAD: AVG 0.328711 MAX 0.349863 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3331.78 LOAD: AVG 0.328711 MAX 0.346281 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3331.79 LDB: =============== DONE WITH MIGRATION ================ 3331.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39055500 -388.651 34.6786 116.405 34.6786 -330.644 316.84 116.405 316.84 -371.616 GPRESSURE: 39055500 -233.834 -26.6724 216.714 -36.9379 -559.973 156.74 -68.7518 125.155 -258.413 PRESSAVG: 39055500 -2.57351 10.4953 14.6177 10.4953 -7.10027 27.1335 14.6177 27.1335 -14.6173 GPRESSAVG: 39055500 -2.77883 10.1374 14.3283 10.6974 -7.09226 28.546 12.6877 26.1683 -15.3414 TIMING: 39055500 CPU: 3330.81, 0.00931524/step Wall: 3330.81, 0.00931524/step, 28.3196 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39055500 1940.2106 10450.2726 6881.1673 81.6503 -81352.9118 502.4572 0.0000 0.0000 24468.2159 -37028.9378 310.9453 -61497.1537 -36859.9535 310.1175 -363.6369 -350.7398 350882.0905 -8.0970 -8.4042 PRESSURE: 39056000 362.134 10.134 27.6713 10.134 -94.314 125.827 27.6713 125.827 385.086 GPRESSURE: 39056000 367.809 -74.9608 178.144 99.072 -56.5699 -53.9116 30.4052 114.435 389.421 PRESSAVG: 39056000 -20.0605 -16.1646 -8.6291 -16.1646 29.3191 39.8794 -8.6291 39.8794 -7.8176 GPRESSAVG: 39056000 -18.8041 -15.0424 -9.52875 -14.4378 30.0572 39.8904 -9.89649 39.619 -10.2047 TIMING: 39056000 CPU: 3335.45, 0.00926713/step Wall: 3335.45, 0.00926713/step, 28.1721 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39056000 1898.2860 10341.1900 6876.7175 102.2714 -81229.7957 615.1808 0.0000 0.0000 24448.3866 -36947.7635 310.6933 -61396.1501 -36764.9563 310.1332 217.6352 233.5532 351033.3196 0.4804 0.3495 PRESSURE: 39056500 -241.589 -288.119 15.4733 -288.119 213.05 59.6401 15.4733 59.6401 683.162 GPRESSURE: 39056500 -123.676 -245.409 -12.4145 -21.2478 396.381 92.2698 210.682 -128.869 507.57 PRESSAVG: 39056500 -12.5465 -2.68719 -30.9149 -2.68719 25.5775 1.45073 -30.9149 1.45073 2.62277 GPRESSAVG: 39056500 -11.7843 -1.84698 -31.6378 -5.0574 25.861 2.25474 -30.3057 0.867402 2.2711 TIMING: 39056500 CPU: 3340.1, 0.00930855/step Wall: 3340.1, 0.00930855/step, 28.2967 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39056500 1889.4153 10373.2374 6855.8739 83.7347 -81358.3718 641.0968 0.0000 0.0000 24617.0056 -36898.0082 312.8361 -61515.0138 -36725.6582 311.0775 218.2077 260.0919 351810.0196 5.2179 5.4493 LDB: ============= START OF LOAD BALANCING ============== 3346.28 LDB: ============== END OF LOAD BALANCING =============== 3346.28 LDB: =============== DONE WITH MIGRATION ================ 3346.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3346.66 LDB: Largest compute 744 load 0.040987 is 12.5% of average load 0.328940 LDB: Average compute 0.011208 is 3.4% of average load 0.328940 LDB: TIME 3346.67 LOAD: AVG 0.32894 MAX 0.357948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3346.67 LOAD: AVG 0.32894 MAX 0.357948 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3346.67 LOAD: AVG 0.32894 MAX 0.346699 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3346.67 LDB: =============== DONE WITH MIGRATION ================ 3346.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39057000 353.373 243.85 201.282 243.85 5.97161 -186.637 201.282 -186.637 -731.137 GPRESSURE: 39057000 309.751 170.292 89.5575 177.105 1.92977 -204.276 256.365 -53.78 -693.539 PRESSAVG: 39057000 14.9342 6.4745 33.4587 6.4745 16.5502 13.05 33.4587 13.05 -18.5787 GPRESSAVG: 39057000 13.2019 6.83483 32.7154 5.55598 17.9498 14.1313 33.5845 15.991 -17.2228 TIMING: 39057000 CPU: 3344.77, 0.00933785/step Wall: 3344.77, 0.00933785/step, 28.3845 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39057000 1973.2789 10436.1009 6907.1164 87.0179 -81334.2985 634.9994 0.0000 0.0000 24275.6845 -37020.1006 308.4986 -61295.7851 -36845.8290 310.7364 -123.9308 -127.2860 351483.0522 4.3019 4.6430 PRESSURE: 39057500 -500.152 -272.112 100.987 -272.112 -600.321 -173.872 100.987 -173.872 336.335 GPRESSURE: 39057500 -456.713 -338.753 56.7062 -205.435 -527.083 -125.729 178.815 -241.78 286.562 PRESSAVG: 39057500 77.1043 -6.89113 -60.5417 -6.89113 -92.8767 -45.3859 -60.5417 -45.3859 11.7243 GPRESSAVG: 39057500 77.6055 -4.42157 -58.5255 -7.06166 -96.4786 -47.4813 -60.8002 -45.998 12.6408 TIMING: 39057500 CPU: 3349.39, 0.00924175/step Wall: 3349.39, 0.00924175/step, 28.0911 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39057500 1925.9746 10399.3620 6942.6262 78.2244 -81196.0217 480.4966 0.0000 0.0000 24411.9317 -36957.4063 310.2300 -61369.3379 -36790.2940 310.4779 -254.7127 -232.4110 352079.8251 -1.3494 -2.0774 PRESSURE: 39058000 108.005 185.17 -212.162 185.17 -315.394 118.385 -212.162 118.385 189.685 GPRESSURE: 39058000 25.0001 141.419 -211.412 227.436 -240.329 124.105 -174.45 -49.5726 263.981 PRESSAVG: 39058000 31.6538 -2.37578 -3.25165 -2.37578 -12.8759 -7.52036 -3.25165 -7.52036 1.14867 GPRESSAVG: 39058000 30.5889 -3.93851 -5.34453 -1.89344 -10.9037 -6.88159 -2.72573 -10.1167 0.498438 TIMING: 39058000 CPU: 3354.06, 0.00933867/step Wall: 3354.06, 0.00933866/step, 28.3844 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39058000 1906.6178 10374.7392 6889.9429 95.0327 -81281.3602 609.3749 0.0000 0.0000 24429.7018 -36975.9510 310.4558 -61405.6528 -36794.6662 310.7531 -5.9013 16.2173 350418.6200 6.6422 6.7279 PRESSURE: 39058500 -21.3623 128.094 304.344 128.094 366.582 -304.252 304.344 -304.252 91.4914 GPRESSURE: 39058500 50.9215 40.4124 329.181 68.8565 357.632 -274.498 242.259 -184.266 82.58 PRESSAVG: 39058500 -64.9668 43.64 -50.845 43.64 108.844 -10.1372 -50.845 -10.1372 11.9258 GPRESSAVG: 39058500 -64.6726 42.2547 -51.8882 44.1278 109.192 -9.1427 -48.9312 -8.88394 12.2061 TIMING: 39058500 CPU: 3358.72, 0.00931755/step Wall: 3358.72, 0.00931756/step, 28.3189 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39058500 1909.4614 10429.4087 6857.0750 92.5560 -81767.0270 938.0659 0.0000 0.0000 24702.4437 -36838.0162 313.9219 -61540.4600 -36659.7764 311.0897 145.5705 163.7111 350487.3983 18.6009 18.9086 LDB: ============= START OF LOAD BALANCING ============== 3361.18 LDB: ============== END OF LOAD BALANCING =============== 3361.18 LDB: =============== DONE WITH MIGRATION ================ 3361.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3361.56 LDB: Largest compute 1316 load 0.040277 is 12.2% of average load 0.329701 LDB: Average compute 0.011237 is 3.4% of average load 0.329701 LDB: TIME 3361.56 LOAD: AVG 0.329701 MAX 0.35988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3361.56 LOAD: AVG 0.329701 MAX 0.35988 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3361.56 LOAD: AVG 0.329701 MAX 0.347467 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3361.57 LDB: =============== DONE WITH MIGRATION ================ 3361.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 39059000 -575.123 257.158 -127.858 257.158 38.6054 -80.5826 -127.858 -80.5826 -168.383 GPRESSURE: 39059000 -528.845 9.17359 -22.2248 226.338 61.2904 -45.9709 15.8737 -201.123 -96.679 PRESSAVG: 39059000 -9.76626 43.0334 20.026 43.0334 5.41907 21.8279 20.026 21.8279 4.37876 GPRESSAVG: 39059000 -7.68416 43.9476 20.6846 41.6969 5.8306 20.9004 18.1155 23.367 4.23204 TIMING: 39059000 CPU: 3363.38, 0.00931579/step Wall: 3363.38, 0.00931579/step, 28.3122 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39059000 1925.9518 10463.8540 6889.0507 86.4699 -81342.3258 540.5913 0.0000 0.0000 24313.4538 -37122.9543 308.9785 -61436.4081 -36946.3990 311.0494 -234.9667 -188.0779 351891.8567 0.0105 0.7928 PRESSURE: 39059500 -84.0961 -106.058 -301.697 -106.058 28.7151 294.848 -301.697 294.848 369.634 GPRESSURE: 39059500 -137.82 -256.339 -209.469 -17.2709 172.643 271.002 -332.18 314.159 405.404 PRESSAVG: 39059500 3.96031 69.558 -110.529 69.558 -12.4118 6.19169 -110.529 6.19169 -2.73403 GPRESSAVG: 39059500 2.91271 70.3316 -110.964 69.2899 -10.152 7.73199 -108.251 4.40391 -1.9722 TIMING: 39059500 CPU: 3368.02, 0.0092846/step Wall: 3368.02, 0.0092846/step, 28.2162 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39059500 1949.7620 10291.2437 6868.0537 82.4773 -81760.2029 814.6062 0.0000 0.0000 24351.0981 -37402.9619 309.4569 -61754.0600 -37218.1406 309.5621 104.7509 146.7421 350829.4182 -3.7285 -3.0705 WRITING COORDINATES TO DCD FILE AT STEP 39060000 WRITING COORDINATES TO RESTART FILE AT STEP 39060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39060000 402.984 -232.397 216.446 -232.397 266.417 -53.9714 216.446 -53.9714 254.289 GPRESSURE: 39060000 336.279 -172.881 264.168 67.3679 347.937 -153.152 322.11 56.0667 246.526 PRESSAVG: 39060000 3.53356 37.2861 -24.7978 37.2861 26.9323 29.3704 -24.7978 29.3704 28.2557 GPRESSAVG: 39060000 2.41836 38.9016 -24.6338 38.0896 28.5129 28.6364 -25.2302 30.6612 27.6346 TIMING: 39060000 CPU: 3372.67, 0.00930971/step Wall: 3372.67, 0.00930971/step, 28.2912 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39060000 1859.4921 10433.3935 6886.1375 91.1137 -81838.8476 833.9395 0.0000 0.0000 24327.1000 -37407.6711 309.1520 -61734.7711 -37230.3034 308.9310 307.8964 310.2470 349189.6682 19.5739 19.5219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39060000 LDB: ============= START OF LOAD BALANCING ============== 3376.11 LDB: ============== END OF LOAD BALANCING =============== 3376.11 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3376.12 LDB: ============= START OF LOAD BALANCING ============== 3376.49 LDB: Largest compute 1030 load 0.040880 is 12.4% of average load 0.328360 LDB: Average compute 0.011244 is 3.4% of average load 0.328360 LDB: TIME 3376.49 LOAD: AVG 0.32836 MAX 0.363704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3376.49 LOAD: AVG 0.32836 MAX 0.363704 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3376.49 LOAD: AVG 0.32836 MAX 0.34622 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3376.5 LDB: =============== DONE WITH MIGRATION ================ 3376.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39060500 -201.627 300.266 -190.066 300.266 -500.043 -96.794 -190.066 -96.794 261.942 GPRESSURE: 39060500 -131.727 309.505 -250.417 268.27 -534.681 -42.449 -228.319 100.539 234.554 PRESSAVG: 39060500 -49.5885 14.4989 4.94307 14.4989 16.655 -29.2309 4.94307 -29.2309 1.43757 GPRESSAVG: 39060500 -49.2059 12.5778 3.30443 14.1195 15.5009 -29.0859 6.31208 -27.2824 2.21465 TIMING: 39060500 CPU: 3377.37, 0.00939163/step Wall: 3377.37, 0.00939163/step, 28.5388 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39060500 1881.3903 10591.5622 6865.3274 90.9217 -81410.1458 471.0296 0.0000 0.0000 24338.8585 -37171.0561 309.3014 -61509.9147 -36992.8817 308.6891 -146.5759 -143.9515 350015.8342 -10.4986 -10.4968 PRESSURE: 39061000 -284.188 -223.791 -77.8793 -223.791 -459.62 -228.755 -77.8793 -228.755 370.231 GPRESSURE: 39061000 -233.543 -397.342 -9.80971 -58.0596 -388.328 -29.1201 -252.498 -326.651 299.424 PRESSAVG: 39061000 -38.8395 19.5913 -49.9564 19.5913 37.4509 -12.394 -49.9564 -12.394 13.8474 GPRESSAVG: 39061000 -38.7932 20.1063 -48.6962 21.6481 37.3649 -12.2555 -48.564 -10.5696 13.7008 TIMING: 39061000 CPU: 3382.02, 0.0092992/step Wall: 3382.02, 0.0092992/step, 28.2567 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39061000 1876.0854 10299.6978 6810.0498 83.0428 -81682.4552 734.9643 0.0000 0.0000 24319.9737 -37558.6413 309.0614 -61878.6151 -37375.1222 309.5179 -124.5256 -107.4821 349699.7881 4.1529 4.0908 PRESSURE: 39061500 186.556 99.3429 -233.473 99.3429 -323.398 161.129 -233.473 161.129 839.846 GPRESSURE: 39061500 83.6525 160.274 -252.968 77.4037 -74.4577 289.083 -120.895 46.0567 609.818 PRESSAVG: 39061500 -81.2214 37.6283 -19.9822 37.6283 119.71 8.66628 -19.9822 8.66628 -12.5496 GPRESSAVG: 39061500 -80.7616 37.6412 -18.7042 38.0993 119.881 9.97359 -20.9649 7.85819 -13.2022 TIMING: 39061500 CPU: 3386.69, 0.0093374/step Wall: 3386.69, 0.0093374/step, 28.3714 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39061500 1889.2886 10320.7993 6895.8524 87.5716 -81810.0892 876.2642 0.0000 0.0000 24326.7106 -37413.6026 309.1470 -61740.3132 -37236.6749 308.8615 234.3343 206.3375 350141.9206 8.6463 8.6391 LDB: ============= START OF LOAD BALANCING ============== 3391.03 LDB: ============== END OF LOAD BALANCING =============== 3391.03 LDB: =============== DONE WITH MIGRATION ================ 3391.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3391.41 LDB: Largest compute 744 load 0.042069 is 12.8% of average load 0.329187 LDB: Average compute 0.011268 is 3.4% of average load 0.329187 LDB: TIME 3391.41 LOAD: AVG 0.329187 MAX 0.354999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3391.41 LOAD: AVG 0.329187 MAX 0.354999 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3391.42 LOAD: AVG 0.329187 MAX 0.347001 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3391.42 LDB: =============== DONE WITH MIGRATION ================ 3391.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 39062000 -233.753 95.6936 36.5434 95.6936 232.076 -29.5905 36.5434 -29.5905 468.766 GPRESSURE: 39062000 -51.3016 169.92 12.4474 17.8677 169.686 -206.361 95.7349 -142.936 448.855 PRESSAVG: 39062000 -40.7063 -32.4284 -26.0523 -32.4284 2.42902 14.4258 -26.0523 14.4258 22.7205 GPRESSAVG: 39062000 -40.1532 -33.1149 -24.6821 -32.2912 2.47445 13.7358 -26.093 16.2505 22.2597 TIMING: 39062000 CPU: 3391.38, 0.00937599/step Wall: 3391.38, 0.00937599/step, 28.4874 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39062000 1890.7544 10456.2904 6852.4483 93.4691 -81573.7060 775.4032 0.0000 0.0000 24346.4646 -37158.8761 309.3980 -61505.3407 -36979.4235 309.1125 155.6964 189.0795 350039.1346 -5.1856 -5.1397 PRESSURE: 39062500 -355.451 154.775 -26.0813 154.775 -177.318 -197.349 -26.0813 -197.349 -4.23021 GPRESSURE: 39062500 -298.28 193.346 -140.631 131.252 -148.931 -209.741 95.6566 -301.079 -48.405 PRESSAVG: 39062500 -56.5419 11.2867 6.63232 11.2867 -3.51553 6.23251 6.63232 6.23251 7.15852 GPRESSAVG: 39062500 -55.8067 10.3673 7.95264 11.8102 -4.98994 6.10465 7.50777 5.21571 6.52759 TIMING: 39062500 CPU: 3396.05, 0.0093387/step Wall: 3396.05, 0.0093387/step, 28.3728 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39062500 1918.0038 10585.5958 6876.8499 88.8043 -81842.0204 724.9267 0.0000 0.0000 24377.0585 -37270.7814 309.7868 -61647.8398 -37086.8559 310.1937 -178.9998 -165.2051 349059.9714 -17.6330 -18.0897 PRESSURE: 39063000 -479.291 96.8814 44.4047 96.8814 0.80285 -30.859 44.4047 -30.859 -377.407 GPRESSURE: 39063000 -492.186 -74.5287 102.242 189.845 -104.714 41.061 193.499 70.691 -278.123 PRESSAVG: 39063000 98.8559 -44.147 20.5236 -44.147 -13.5018 39.6106 20.5236 39.6106 -14.7925 GPRESSAVG: 39063000 97.9662 -42.8357 20.7875 -47.5608 -14.829 39.9731 18.4126 40.1352 -13.7176 TIMING: 39063000 CPU: 3400.73, 0.00936402/step Wall: 3400.73, 0.00936402/step, 28.4484 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39063000 1930.0107 10541.2627 6868.4533 94.1831 -81641.1762 540.0049 0.0000 0.0000 24363.3092 -37303.9522 309.6121 -61667.2614 -37130.8505 310.2809 -285.2984 -291.6744 349193.6268 23.5205 23.1399 LDB: ============= START OF LOAD BALANCING ============== 3405.98 LDB: ============== END OF LOAD BALANCING =============== 3405.98 LDB: =============== DONE WITH MIGRATION ================ 3405.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3406.36 LDB: Largest compute 1642 load 0.042329 is 12.9% of average load 0.329057 LDB: Average compute 0.011256 is 3.4% of average load 0.329057 LDB: TIME 3406.36 LOAD: AVG 0.329057 MAX 0.359187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3406.36 LOAD: AVG 0.329057 MAX 0.359187 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3406.37 LOAD: AVG 0.329057 MAX 0.346521 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3406.37 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3406.37 PRESSURE: 39063500 487.125 -175.998 -167.519 -175.998 408.341 49.9475 -167.519 49.9475 397.13 GPRESSURE: 39063500 418.673 -208.415 -141.8 -100.142 421.659 44.2653 -236.233 12.8778 467.601 PRESSAVG: 39063500 -4.29944 -53.0423 84.8375 -53.0423 25.7817 63.7818 84.8375 63.7818 15.3661 GPRESSAVG: 39063500 -4.24401 -51.3667 83.2298 -52.8004 26.1451 62.2214 86.3483 63.3932 13.8545 TIMING: 39063500 CPU: 3405.41, 0.00935595/step Wall: 3405.41, 0.00935595/step, 28.4226 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39063500 1918.3428 10348.7350 6886.3580 91.0512 -81892.7282 867.9526 0.0000 0.0000 24286.8152 -37493.4735 308.6400 -61780.2886 -37318.0602 308.3997 430.8652 435.9778 348566.2802 12.2828 11.9185 PRESSURE: 39064000 423.453 -228.05 141.806 -228.05 -226.196 -100.412 141.806 -100.412 71.9896 GPRESSURE: 39064000 405.955 -329.186 -5.98256 -201.5 -200.038 -306.202 134.531 68.3654 171.722 PRESSAVG: 39064000 54.4851 -35.118 40.3147 -35.118 -15.4074 40.5699 40.3147 40.5699 -8.42848 GPRESSAVG: 39064000 54.1781 -35.1402 39.1164 -32.8303 -16.0321 42.0022 40.7621 41.1389 -8.14668 TIMING: 39064000 CPU: 3410.09, 0.00935784/step Wall: 3410.09, 0.00935784/step, 28.427 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39064000 1935.6227 10460.7622 6905.5831 89.7990 -81841.2139 760.3453 0.0000 0.0000 24241.7534 -37447.3481 308.0674 -61689.1015 -37271.4186 309.3021 89.7491 125.8798 348242.9191 10.2164 9.9997 PRESSURE: 39064500 -7.85415 -57.2407 -85.3496 -57.2407 -218.106 134.137 -85.3496 134.137 -29.3711 GPRESSURE: 39064500 195.52 25.9977 -91.0914 -55.6507 -185.786 142.007 -124.503 273.041 -174.289 PRESSAVG: 39064500 5.52242 -40.274 6.44802 -40.274 13.9028 -13.5136 6.44802 -13.5136 9.79156 GPRESSAVG: 39064500 6.21081 -40.8198 7.36462 -40.5428 13.8059 -16.6513 5.78758 -11.6154 9.4146 TIMING: 39064500 CPU: 3414.74, 0.00930883/step Wall: 3414.74, 0.00930883/step, 28.2769 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39064500 1932.9219 10600.1489 6846.8235 79.9824 -81267.9372 390.3218 0.0000 0.0000 24065.1310 -37352.6078 305.8228 -61417.7388 -37181.8737 309.7043 -85.1103 -54.8517 348810.5563 9.7389 9.8104 LDB: ============= START OF LOAD BALANCING ============== 3420.96 LDB: ============== END OF LOAD BALANCING =============== 3420.96 LDB: =============== DONE WITH MIGRATION ================ 3420.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3421.34 LDB: Largest compute 3083 load 0.042461 is 12.9% of average load 0.328808 LDB: Average compute 0.011260 is 3.4% of average load 0.328808 LDB: TIME 3421.34 LOAD: AVG 0.328808 MAX 0.362804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3421.34 LOAD: AVG 0.328808 MAX 0.362804 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3421.35 LOAD: AVG 0.328808 MAX 0.346674 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3421.35 LDB: =============== DONE WITH MIGRATION ================ 3421.35 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39065000 WRITING COORDINATES TO RESTART FILE AT STEP 39065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39065000 227.067 -108.247 272.501 -108.247 -31.3295 328.05 272.501 328.05 -224.13 GPRESSURE: 39065000 180.249 -69.8558 171.992 -140.507 124.92 273.091 260.967 226.984 -217.324 PRESSAVG: 39065000 63.498 -2.60051 5.71165 -2.60051 15.8705 13.4622 5.71165 13.4622 -23.8096 GPRESSAVG: 39065000 62.9951 -1.50461 5.9181 -2.73957 16.0306 13.2305 5.31679 14.0314 -23.8945 TIMING: 39065000 CPU: 3419.46, 0.00944012/step Wall: 3419.46, 0.00944012/step, 28.6744 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39065000 1871.4715 10495.1122 6897.6298 78.3090 -81563.6852 645.4937 0.0000 0.0000 24513.5535 -37062.1155 311.5214 -61575.6689 -36879.4277 309.7576 -9.4640 29.2817 350120.2948 18.5196 18.3771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39065000 PRESSURE: 39065500 -369.696 159.615 -336.801 159.615 -290.671 -179.716 -336.801 -179.716 -90.4508 GPRESSURE: 39065500 -313.515 209.558 -389.642 130.158 -315.972 -243.266 -235.601 -24.2563 -13.5293 PRESSAVG: 39065500 4.16537 -19.1536 18.2711 -19.1536 -39.8911 26.881 18.2711 26.881 -6.35777 GPRESSAVG: 39065500 3.11054 -19.2031 16.9204 -18.3853 -39.7503 27.9909 19.0915 27.3894 -7.09557 TIMING: 39065500 CPU: 3424.09, 0.00926207/step Wall: 3424.09, 0.00926207/step, 28.1322 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39065500 1930.9866 10537.0429 6970.9111 87.9350 -81468.4529 602.9399 0.0000 0.0000 24485.1418 -36853.4957 311.1604 -61338.6375 -36666.3173 311.4441 -250.2727 -214.3386 349809.2622 -14.0278 -14.5784 PRESSURE: 39066000 125.602 91.7388 -40.7267 91.7388 -355.019 -248.595 -40.7267 -248.595 180.599 GPRESSURE: 39066000 59.821 83.2744 -2.40658 322.556 -157.016 -411.848 -67.9762 -341.803 56.7707 PRESSAVG: 39066000 27.295 -8.013 -8.01919 -8.013 5.60425 14.0948 -8.01919 14.0948 47.2079 GPRESSAVG: 39066000 26.6033 -7.58753 -9.48111 -8.5814 4.88095 13.6271 -9.42431 15.933 45.7002 TIMING: 39066000 CPU: 3428.72, 0.00926205/step Wall: 3428.72, 0.00926205/step, 28.1309 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39066000 1879.9258 10447.7559 6889.0319 91.4924 -81395.2259 465.6425 0.0000 0.0000 24501.9557 -37119.4217 311.3740 -61621.3774 -36935.3043 311.3007 -16.2727 -13.4747 349525.2030 26.7024 25.7281 PRESSURE: 39066500 -108.744 -281.014 321.076 -281.014 -252.205 -8.01929 321.076 -8.01929 -110.704 GPRESSURE: 39066500 -91.921 -152.638 183.913 -166.453 -128.41 -73.8041 293.049 106.869 -229.302 PRESSAVG: 39066500 -19.3785 -5.47297 -14.1889 -5.47297 85.115 14.6286 -14.1889 14.6286 15.0066 GPRESSAVG: 39066500 -20.9508 -5.52515 -16.4268 -5.09474 85.6824 14.5229 -14.147 14.9033 12.5906 TIMING: 39066500 CPU: 3433.36, 0.00926791/step Wall: 3433.36, 0.00926791/step, 28.1474 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39066500 1895.1063 10461.7652 6854.7296 104.5682 -81292.2961 586.9857 0.0000 0.0000 24149.1542 -37239.9870 306.8906 -61389.1411 -37066.9438 309.4094 -157.2176 -149.8776 350485.2211 26.9144 25.7741 LDB: ============= START OF LOAD BALANCING ============== 3435.82 LDB: ============== END OF LOAD BALANCING =============== 3435.82 LDB: =============== DONE WITH MIGRATION ================ 3435.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3436.19 LDB: Largest compute 1316 load 0.043187 is 13.1% of average load 0.328788 LDB: Average compute 0.011247 is 3.4% of average load 0.328788 LDB: TIME 3436.19 LOAD: AVG 0.328788 MAX 0.355488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3436.19 LOAD: AVG 0.328788 MAX 0.355488 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3436.2 LOAD: AVG 0.328788 MAX 0.34596 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3436.2 LDB: =============== DONE WITH MIGRATION ================ 3436.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39067000 -355.073 61.9461 -224.347 61.9461 -248.257 130.544 -224.347 130.544 125.45 GPRESSURE: 39067000 -201.978 89.8219 -200.062 -127.407 -252.077 150.326 88.1032 5.21812 76.7863 PRESSAVG: 39067000 -43.9229 35.3882 40.2216 35.3882 28.8482 -1.68701 40.2216 -1.68701 -8.44192 GPRESSAVG: 39067000 -43.9501 34.0921 42.1623 34.5598 27.9975 -1.54256 40.9603 -1.81755 -7.19838 TIMING: 39067000 CPU: 3438.02, 0.00932763/step Wall: 3438.02, 0.00932762/step, 28.3275 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39067000 1862.0386 10524.4556 6893.0547 92.1254 -81619.6880 604.7114 0.0000 0.0000 24582.5735 -37060.7288 312.3985 -61643.3023 -36880.4492 309.8374 -159.2932 -125.7561 349765.0259 -7.8389 -7.7170 PRESSURE: 39067500 12.4877 168.784 -59.6372 168.784 -107.353 -65.0582 -59.6372 -65.0582 333.225 GPRESSURE: 39067500 23.4564 48.6875 -186.464 196.569 -11.0874 -16.1065 -107.579 -21.9121 292.243 PRESSAVG: 39067500 22.0348 32.1518 22.7321 32.1518 13.5228 -10.6675 22.7321 -10.6675 20.4117 GPRESSAVG: 39067500 21.2553 34.1868 22.8117 32.3235 14.3382 -10.3508 21.7176 -10.5368 20.3628 TIMING: 39067500 CPU: 3442.68, 0.00931277/step Wall: 3442.68, 0.00931277/step, 28.2811 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39067500 1915.4401 10442.4969 6826.2325 87.2769 -81583.0167 795.1930 0.0000 0.0000 24446.5616 -37069.8157 310.6701 -61516.3773 -36889.9542 310.3325 79.4533 101.5374 350657.1270 18.6564 18.6521 PRESSURE: 39068000 -580.343 96.0436 -92.9018 96.0436 82.6028 -95.1384 -92.9018 -95.1384 205.779 GPRESSURE: 39068000 -422.3 272.298 -12.8306 200.644 31.8078 -130.012 -123.431 -57.7436 151.355 PRESSAVG: 39068000 -43.0195 49.1837 10.2758 49.1837 21.3214 66.5215 10.2758 66.5215 20.2892 GPRESSAVG: 39068000 -44.0586 49.278 8.03096 48.7766 19.4172 68.5142 9.57879 67.0936 20.5298 TIMING: 39068000 CPU: 3447.31, 0.00927697/step Wall: 3447.31, 0.00927697/step, 28.1711 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39068000 1905.8395 10374.0876 6895.2361 86.8973 -81365.9619 613.3220 0.0000 0.0000 24481.7289 -37008.8506 311.1170 -61490.5794 -36831.8260 310.6969 -97.3204 -79.7124 351257.5789 -0.4696 -1.3705 LDB: ============= START OF LOAD BALANCING ============== 3450.7 LDB: ============== END OF LOAD BALANCING =============== 3450.7 LDB: =============== DONE WITH MIGRATION ================ 3450.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3451.08 LDB: Largest compute 898 load 0.041275 is 12.6% of average load 0.328682 LDB: Average compute 0.011210 is 3.4% of average load 0.328682 LDB: TIME 3451.08 LOAD: AVG 0.328682 MAX 0.35902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3451.08 LOAD: AVG 0.328682 MAX 0.35902 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3451.08 LOAD: AVG 0.328682 MAX 0.346333 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3451.09 LDB: =============== DONE WITH MIGRATION ================ 3451.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 39068500 398.639 -309.95 -235.293 -309.95 112.209 63.8844 -235.293 63.8844 79.9206 GPRESSURE: 39068500 391.559 -124.385 -91.6667 -79.8592 124.025 -48.5953 -170.779 -15.8843 164.673 PRESSAVG: 39068500 19.7462 44.9075 -47.4438 44.9075 -21.9325 12.7084 -47.4438 12.7084 -11.1968 GPRESSAVG: 39068500 22.0714 45.3313 -45.2584 44.8832 -23.5679 13.2958 -46.1117 11.1877 -13.3355 TIMING: 39068500 CPU: 3452, 0.00937305/step Wall: 3452, 0.00937305/step, 28.4615 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39068500 1939.4692 10433.5165 6850.3545 84.2481 -81074.4463 461.5801 0.0000 0.0000 24349.3982 -36955.8796 309.4353 -61305.2778 -36788.6143 310.8543 196.9228 226.7525 350537.7270 -4.4610 -4.9440 PRESSURE: 39069000 733.778 158.181 -261.273 158.181 -167.049 -179.969 -261.273 -179.969 758.044 GPRESSURE: 39069000 831.764 22.1695 -291.255 148.284 -183.245 -322.46 -212.293 87.9983 727.965 PRESSAVG: 39069000 -17.3575 26.9889 27.705 26.9889 11.3094 53.9384 27.705 53.9384 15.4776 GPRESSAVG: 39069000 -15.7379 27.2931 27.0944 27.0313 11.2858 53.1841 28.7461 54.5978 15.4498 TIMING: 39069000 CPU: 3456.68, 0.00936775/step Wall: 3456.68, 0.00936776/step, 28.4442 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39069000 1898.1636 10427.7540 6888.7397 97.5098 -81476.7769 554.8722 0.0000 0.0000 24301.6712 -37308.0664 308.8288 -61609.7376 -37138.2664 309.5154 441.5911 458.8282 350345.9600 3.1432 3.6659 PRESSURE: 39069500 -380.249 357.047 62.8349 357.047 64.2492 -14.5746 62.8349 -14.5746 909.502 GPRESSURE: 39069500 -282.243 423.569 -50.3926 295.828 169.787 3.23538 170.459 -24.9184 710.232 PRESSAVG: 39069500 6.73442 54.127 49.4886 54.127 21.7067 23.6111 49.4886 23.6111 9.60483 GPRESSAVG: 39069500 6.04489 51.9173 48.502 55.1047 22.7152 24.3004 48.9355 23.5421 9.15353 TIMING: 39069500 CPU: 3461.35, 0.00933398/step Wall: 3461.35, 0.00933398/step, 28.3403 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39069500 1943.3564 10419.1544 6867.6243 93.8910 -81751.4509 871.4902 0.0000 0.0000 24352.8431 -37203.0915 309.4791 -61555.9346 -37028.1770 310.0964 197.8342 199.2585 349983.3552 12.6820 12.6379 LDB: ============= START OF LOAD BALANCING ============== 3465.68 LDB: ============== END OF LOAD BALANCING =============== 3465.68 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3465.68 LDB: ============= START OF LOAD BALANCING ============== 3466.06 LDB: Largest compute 854 load 0.041846 is 12.7% of average load 0.329785 LDB: Average compute 0.011263 is 3.4% of average load 0.329785 LDB: TIME 3466.06 LOAD: AVG 0.329785 MAX 0.359371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3466.06 LOAD: AVG 0.329785 MAX 0.359371 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3466.07 LOAD: AVG 0.329785 MAX 0.347563 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3466.07 LDB: =============== DONE WITH MIGRATION ================ 3466.07 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39070000 WRITING COORDINATES TO RESTART FILE AT STEP 39070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39070000 117.376 158.981 8.67184 158.981 367.166 -412.285 8.67184 -412.285 182.341 GPRESSURE: 39070000 77.6922 -13.9862 1.5949 17.639 499.853 -411.46 54.9567 -298.867 156.943 PRESSAVG: 39070000 -54.8228 94.9326 -3.00761 94.9326 75.2256 34.3108 -3.00761 34.3108 -11.9719 GPRESSAVG: 39070000 -57.4463 96.0915 -4.67941 92.6299 75.9558 36.2392 -3.64406 34.7963 -10.1612 TIMING: 39070000 CPU: 3466.05, 0.00938959/step Wall: 3466.05, 0.00938959/step, 28.5078 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39070000 1904.2739 10377.8933 6890.0434 88.1403 -81010.1681 495.0864 0.0000 0.0000 24223.1022 -37031.6286 307.8303 -61254.7308 -36851.7793 309.9347 222.2941 244.8293 350066.2838 2.8103 2.7827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39070000 PRESSURE: 39070500 172.924 329.466 459.207 329.466 -289.878 103.513 459.207 103.513 -464.322 GPRESSURE: 39070500 236.348 255.736 278.311 373.712 -239.279 50.8078 312.34 232.406 -503.667 PRESSAVG: 39070500 43.1936 65.2964 -12.7446 65.2964 -47.1787 36.441 -12.7446 36.441 -0.0200312 GPRESSAVG: 39070500 43.1422 62.6286 -12.5393 66.0059 -48.7921 34.6647 -14.6493 35.9813 -0.435479 TIMING: 39070500 CPU: 3470.75, 0.00941601/step Wall: 3470.75, 0.00941601/step, 28.5867 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39070500 1907.2255 10438.1037 6849.7271 99.1592 -81407.7050 676.3149 0.0000 0.0000 24446.3530 -36990.8216 310.6674 -61437.1746 -36799.7433 310.1580 -193.7586 -168.8660 351482.3319 -1.3351 -2.0285 PRESSURE: 39071000 635.922 -473.752 -65.2906 -473.752 -278.439 -33.0553 -65.2906 -33.0553 -56.2366 GPRESSURE: 39071000 532.087 -242.716 -59.1892 -291.37 -109.52 79.4255 -147.315 64.7947 -15.8979 PRESSAVG: 39071000 71.9119 50.2974 -6.21678 50.2974 -54.3238 4.60212 -6.21678 4.60212 10.8892 GPRESSAVG: 39071000 72.3664 49.6761 -5.47684 49.8824 -53.7396 4.44868 -5.87979 3.91096 9.2184 TIMING: 39071000 CPU: 3475.43, 0.0093557/step Wall: 3475.43, 0.0093557/step, 28.4023 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39071000 1967.6539 10466.6626 6866.5157 95.4092 -81257.8578 565.9808 0.0000 0.0000 24179.3333 -37116.3023 307.2741 -61295.6357 -36944.6434 309.8017 100.4155 135.5562 351005.5725 9.4924 9.2817 LDB: ============= START OF LOAD BALANCING ============== 3480.68 LDB: ============== END OF LOAD BALANCING =============== 3480.68 LDB: =============== DONE WITH MIGRATION ================ 3480.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3481.06 LDB: Largest compute 1074 load 0.041899 is 12.7% of average load 0.329535 LDB: Average compute 0.011244 is 3.4% of average load 0.329535 LDB: TIME 3481.06 LOAD: AVG 0.329535 MAX 0.352669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3481.06 LOAD: AVG 0.329535 MAX 0.352669 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3481.07 LOAD: AVG 0.329535 MAX 0.347429 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3481.07 LDB: =============== DONE WITH MIGRATION ================ 3481.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 39071500 584.994 -157.464 29.7519 -157.464 717.497 361.949 29.7519 361.949 -448.627 GPRESSURE: 39071500 692.831 -132.74 116.035 -178.505 645.516 393.257 127.73 303.529 -393.209 PRESSAVG: 39071500 16.8756 75.6013 2.00334 75.6013 -5.90819 66.371 2.00334 66.371 -6.41402 GPRESSAVG: 39071500 17.1763 77.4031 0.977937 76.5636 -5.0216 65.5009 2.87455 65.7709 -5.78736 TIMING: 39071500 CPU: 3480.1, 0.00932916/step Wall: 3480.1, 0.00932916/step, 28.3205 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39071500 1934.8101 10468.6285 6858.6163 100.1787 -81310.2433 801.6307 0.0000 0.0000 24260.0703 -36886.3090 308.3001 -61146.3792 -36715.3223 309.7316 284.6212 315.0458 351304.9615 1.5178 2.1225 PRESSURE: 39072000 397.152 -33.388 0.289271 -33.388 63.1849 -26.1077 0.289271 -26.1077 -44.3291 GPRESSURE: 39072000 429.083 8.98067 -0.861351 -41.1644 46.5636 32.3499 127.936 35.3209 -49.1078 PRESSAVG: 39072000 77.9506 74.9929 4.22861 74.9929 -17.6664 46.6877 4.22861 46.6877 -6.80885 GPRESSAVG: 39072000 77.091 73.7365 4.28332 74.9748 -18.4541 47.1724 6.18924 47.7705 -7.05397 TIMING: 39072000 CPU: 3484.73, 0.00927156/step Wall: 3484.73, 0.00927156/step, 28.1443 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39072000 1927.0021 10456.1013 6848.5184 85.2995 -81401.2285 615.3708 0.0000 0.0000 24312.6931 -37156.2433 308.9689 -61468.9364 -36979.8449 310.8462 138.6693 142.1797 350632.1745 17.8251 17.1943 PRESSURE: 39072500 -195.735 -230.243 62.5437 -230.243 -14.8151 -367.037 62.5437 -367.037 254.32 GPRESSURE: 39072500 -154.792 -215.707 123.467 -83.7413 1.0175 -224.62 72.645 -324.345 299.745 PRESSAVG: 39072500 12.2175 40.5748 39.1983 40.5748 9.21908 71.7646 39.1983 71.7646 -19.3333 GPRESSAVG: 39072500 12.7707 39.9927 40.2127 40.6461 8.35368 71.999 39.1049 72.8026 -19.4013 TIMING: 39072500 CPU: 3489.39, 0.0093134/step Wall: 3489.39, 0.00931341/step, 28.2701 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39072500 1881.1573 10410.3277 6865.8069 85.5277 -81570.8834 751.4476 0.0000 0.0000 24372.7808 -37203.8353 309.7325 -61576.6161 -37021.1050 309.4326 14.5898 48.6568 350695.6554 0.7011 0.5744 LDB: ============= START OF LOAD BALANCING ============== 3495.59 LDB: ============== END OF LOAD BALANCING =============== 3495.59 LDB: =============== DONE WITH MIGRATION ================ 3495.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3495.96 LDB: Largest compute 3083 load 0.045232 is 13.7% of average load 0.330029 LDB: Average compute 0.011272 is 3.4% of average load 0.330029 LDB: TIME 3495.97 LOAD: AVG 0.330029 MAX 0.360183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3495.97 LOAD: AVG 0.330029 MAX 0.360183 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3495.97 LOAD: AVG 0.330029 MAX 0.347792 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3495.97 LDB: =============== DONE WITH MIGRATION ================ 3495.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 39073000 -212.895 85.9717 -157.621 85.9717 -75.9472 198.201 -157.621 198.201 493.254 GPRESSURE: 39073000 -220.704 -25.0795 -357.383 82.2255 14.3521 214.605 12.4236 80.2884 551.192 PRESSAVG: 39073000 -50.7056 38.8898 15.0829 38.8898 67.0662 52.6839 15.0829 52.6839 14.9208 GPRESSAVG: 39073000 -49.315 38.9013 13.6286 38.7724 67.9891 51.9841 15.8665 53.07 14.1804 TIMING: 39073000 CPU: 3494.07, 0.00936283/step Wall: 3494.07, 0.00936283/step, 28.4188 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39073000 1925.0144 10464.8153 6867.6543 82.8175 -81569.5710 783.8845 0.0000 0.0000 24452.5058 -36992.8791 310.7456 -61445.3849 -36820.8291 310.9757 68.1375 114.9468 349880.9673 10.4271 10.9515 PRESSURE: 39073500 7.19346 137.429 -239.82 137.429 145.185 -234.486 -239.82 -234.486 -4.21081 GPRESSURE: 39073500 231.559 55.1945 -189.252 146.689 119.556 -266.745 -160.799 -181.962 -168.652 PRESSAVG: 39073500 -29.2755 39.4285 39.9606 39.4285 11.4617 -12.0549 39.9606 -12.0549 -5.50062 GPRESSAVG: 39073500 -30.8528 40.7026 42.3042 38.1388 11.3966 -10.0856 38.7547 -13.9558 -4.65301 TIMING: 39073500 CPU: 3498.7, 0.0092668/step Wall: 3498.7, 0.0092668/step, 28.126 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39073500 1915.2503 10550.7436 6867.2761 89.0886 -81651.0938 804.1332 0.0000 0.0000 24536.5340 -36888.0680 311.8135 -61424.6019 -36705.7595 310.1873 49.3892 60.8209 349855.6091 -7.7715 -8.0364 PRESSURE: 39074000 -301.744 -373.241 -41.1907 -373.241 299.632 -83.8604 -41.1907 -83.8604 160.966 GPRESSURE: 39074000 -137.708 -395.055 -13.9546 -264.188 216.389 -109.957 114.435 49.9005 155.661 PRESSAVG: 39074000 -36.5614 49.7201 55.8276 49.7201 11.1927 -29.4781 55.8276 -29.4781 12.2077 GPRESSAVG: 39074000 -37.6388 49.7023 53.8457 49.8975 11.941 -30.9015 58.5244 -30.5279 11.4539 TIMING: 39074000 CPU: 3503.35, 0.00929589/step Wall: 3503.35, 0.00929589/step, 28.213 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39074000 1903.7328 10560.8712 6844.4539 101.9129 -81546.2198 677.3109 0.0000 0.0000 24617.0278 -36840.9103 312.8364 -61457.9381 -36660.2149 311.3823 52.9513 78.1141 351601.7882 -4.3870 -4.7479 PRESSURE: 39074500 218.905 6.83633 -42.4472 6.83633 -197.306 70.453 -42.4472 70.453 55.3573 GPRESSURE: 39074500 180.869 -110.845 -112.827 -104.336 -119.824 155.039 57.5101 46.0632 138.028 PRESSAVG: 39074500 6.21516 8.14824 32.9266 8.14824 -11.0972 5.87893 32.9266 5.87893 4.52167 GPRESSAVG: 39074500 7.86762 8.8101 33.9091 7.39846 -13.8376 5.44468 31.6034 8.463 5.34086 TIMING: 39074500 CPU: 3507.98, 0.00926371/step Wall: 3507.98, 0.00926371/step, 28.1141 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39074500 1817.2803 10549.5100 6838.8355 97.8004 -81380.5134 624.3325 0.0000 0.0000 24606.9197 -36845.8350 312.7079 -61452.7547 -36673.0224 310.9595 25.6522 66.3576 350294.6487 -0.1201 -0.2097 LDB: ============= START OF LOAD BALANCING ============== 3510.45 LDB: ============== END OF LOAD BALANCING =============== 3510.45 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3510.45 LDB: ============= START OF LOAD BALANCING ============== 3510.82 LDB: Largest compute 3319 load 0.043790 is 13.3% of average load 0.329436 LDB: Average compute 0.011236 is 3.4% of average load 0.329436 LDB: TIME 3510.83 LOAD: AVG 0.329436 MAX 0.358202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3510.83 LOAD: AVG 0.329436 MAX 0.358202 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3510.83 LOAD: AVG 0.329436 MAX 0.347265 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3510.83 LDB: =============== DONE WITH MIGRATION ================ 3510.84 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39075000 WRITING COORDINATES TO RESTART FILE AT STEP 39075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39075000 339.151 -102.449 -12.9229 -102.449 -98.14 203.575 -12.9229 203.575 558.245 GPRESSURE: 39075000 215.391 -77.7591 62.8898 -30.3052 -25.5654 310.778 30.1236 160.273 697.62 PRESSAVG: 39075000 4.08716 32.3567 -1.31711 32.3567 -0.773772 35.6159 -1.31711 35.6159 -31.1886 GPRESSAVG: 39075000 5.90597 32.9061 -2.43536 33.1735 -0.520408 35.8029 -3.08171 34.4429 -30.5208 TIMING: 39075000 CPU: 3512.68, 0.00938429/step Wall: 3512.68, 0.00938429/step, 28.4787 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39075000 1853.2095 10503.3442 6906.5586 98.4688 -81409.8183 498.5093 0.0000 0.0000 24384.6886 -37165.0392 309.8838 -61549.7278 -36987.2336 310.2606 266.4186 295.8151 350874.6000 -9.2917 -8.3784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39075000 PRESSURE: 39075500 -399.417 189.339 79.5019 189.339 254.528 -425.271 79.5019 -425.271 -631.044 GPRESSURE: 39075500 -384.998 111.749 -64.146 151.832 238.82 -557.334 74.461 -299.099 -533.394 PRESSAVG: 39075500 -18.792 31.8457 -35.8085 31.8457 56.6513 0.831923 -35.8085 0.831923 17.7338 GPRESSAVG: 39075500 -19.7899 32.1844 -36.4847 32.9821 55.584 1.60615 -33.9587 1.79209 18.0229 TIMING: 39075500 CPU: 3517.37, 0.0093919/step Wall: 3517.37, 0.0093919/step, 28.5005 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39075500 1924.8382 10393.5119 6888.1092 103.6310 -81656.9726 537.6225 0.0000 0.0000 24272.7338 -37536.5259 308.4611 -61809.2597 -37362.6545 308.4542 -258.6444 -226.5243 349106.3238 18.5310 17.9390 PRESSURE: 39076000 140.844 446.531 57.8274 446.531 33.5981 -158.102 57.8274 -158.102 -96.9542 GPRESSURE: 39076000 19.4967 261.498 11.8177 405.753 38.119 -24.6544 291.02 -84.1911 -24.9417 PRESSAVG: 39076000 -75.4515 5.51521 11.106 5.51521 92.6883 26.3401 11.106 26.3401 3.32033 GPRESSAVG: 39076000 -74.547 3.02393 10.847 4.95697 93.5403 25.7516 10.2042 25.014 3.20618 TIMING: 39076000 CPU: 3522.05, 0.00934831/step Wall: 3522.05, 0.00934831/step, 28.3669 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39076000 1915.0207 10418.0498 6800.1751 88.6943 -81457.2823 597.6730 0.0000 0.0000 24341.5386 -37296.1308 309.3354 -61637.6694 -37100.2325 308.5290 25.8293 10.8913 349576.9786 6.8524 7.3998 LDB: ============= START OF LOAD BALANCING ============== 3525.44 LDB: ============== END OF LOAD BALANCING =============== 3525.44 LDB: =============== DONE WITH MIGRATION ================ 3525.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3525.81 LDB: Largest compute 3084 load 0.041863 is 12.7% of average load 0.330464 LDB: Average compute 0.011273 is 3.4% of average load 0.330464 LDB: TIME 3525.81 LOAD: AVG 0.330464 MAX 0.356818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3525.82 LOAD: AVG 0.330464 MAX 0.356818 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3525.82 LOAD: AVG 0.330464 MAX 0.348431 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3525.82 LDB: =============== DONE WITH MIGRATION ================ 3525.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 39076500 408.629 174.792 -211.759 174.792 638.556 23.5217 -211.759 23.5217 -147.549 GPRESSURE: 39076500 411.559 233.326 -172.179 53.8921 651.917 54.3434 -233.673 -107.612 -159.706 PRESSAVG: 39076500 -32.734 -5.45171 25.3489 -5.45171 11.1136 -64.9541 25.3489 -64.9541 -26.831 GPRESSAVG: 39076500 -30.8313 -2.31905 25.0019 -7.67258 11.085 -65.238 25.4259 -66.1769 -27.6122 TIMING: 39076500 CPU: 3526.71, 0.00933324/step Wall: 3526.71, 0.00933325/step, 28.3199 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39076500 1872.9670 10563.7912 6828.3661 86.6882 -81781.5349 755.4731 0.0000 0.0000 24438.2559 -37235.9935 310.5645 -61674.2494 -37049.7069 309.9007 299.8786 301.2568 349448.7151 -16.1505 -15.7862 PRESSURE: 39077000 -183.563 189.854 247.69 189.854 288.354 114.334 247.69 114.334 206.588 GPRESSURE: 39077000 -179.264 43.7366 103.096 105.592 330.485 74.258 220.089 -86.5626 235.04 PRESSAVG: 39077000 6.64745 17.3787 27.46 17.3787 -14.7382 8.56009 27.46 8.56009 11.4169 GPRESSAVG: 39077000 5.64739 18.6067 28.0049 19.1192 -12.8149 8.62501 27.8958 9.26695 11.0693 TIMING: 39077000 CPU: 3531.39, 0.00935592/step Wall: 3531.39, 0.00935592/step, 28.3874 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39077000 1901.1627 10585.1432 6888.1206 88.7550 -81109.3926 575.5195 0.0000 0.0000 24283.4259 -36787.2657 308.5969 -61070.6917 -36600.4198 310.5215 103.7928 128.7534 350392.6985 1.1087 1.3006 PRESSURE: 39077500 204.796 -21.2318 -113.337 -21.2318 31.5794 279.564 -113.337 279.564 -64.3755 GPRESSURE: 39077500 317.222 -82.5453 -17.6178 80.8671 -40.4456 351.737 -178.016 225.294 -1.3808 PRESSAVG: 39077500 2.63997 22.386 50.1295 22.386 -20.2556 8.19299 50.1295 8.19299 21.3703 GPRESSAVG: 39077500 2.70545 23.3456 47.1431 20.8926 -20.4252 7.32873 50.6721 7.71296 21.6568 TIMING: 39077500 CPU: 3536.06, 0.00933498/step Wall: 3536.06, 0.00933498/step, 28.3226 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39077500 1878.2554 10564.4695 6861.1592 95.4738 -81513.3221 837.2281 0.0000 0.0000 24540.0998 -36736.6363 311.8588 -61276.7360 -36567.3015 312.3196 57.3334 91.7984 351783.5712 1.2515 1.3124 LDB: ============= START OF LOAD BALANCING ============== 3540.39 LDB: ============== END OF LOAD BALANCING =============== 3540.39 LDB: =============== DONE WITH MIGRATION ================ 3540.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3540.76 LDB: Largest compute 1030 load 0.042327 is 12.9% of average load 0.328608 LDB: Average compute 0.011236 is 3.4% of average load 0.328608 LDB: TIME 3540.77 LOAD: AVG 0.328608 MAX 0.357576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3540.77 LOAD: AVG 0.328608 MAX 0.357576 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3540.77 LOAD: AVG 0.328608 MAX 0.346141 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3540.78 LDB: =============== DONE WITH MIGRATION ================ 3540.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 39078000 -50.562 -18.1239 -347.924 -18.1239 504.866 463.166 -347.924 463.166 470.947 GPRESSURE: 39078000 -4.89708 219.001 -230.814 -48.3765 589.832 505.375 -470.9 297.085 379.321 PRESSAVG: 39078000 20.366 -18.7329 -56.0209 -18.7329 -19.7582 2.54999 -56.0209 2.54999 2.84801 GPRESSAVG: 39078000 20.9996 -21.1145 -55.6075 -17.2468 -20.3487 1.66019 -54.7543 0.536772 1.88885 TIMING: 39078000 CPU: 3540.72, 0.00931867/step Wall: 3540.72, 0.00931866/step, 28.2718 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39078000 1858.8866 10539.2095 6859.0515 84.4489 -81577.7763 831.1976 0.0000 0.0000 24522.9561 -36882.0261 311.6409 -61404.9821 -36701.5518 311.7851 308.4169 321.4187 351739.3069 1.1519 0.8466 PRESSURE: 39078500 -715.878 84.8488 190.52 84.8488 -255.591 51.4846 190.52 51.4846 67.9928 GPRESSURE: 39078500 -603.006 106.975 148.215 7.22303 -223.826 -50.5187 185.877 45.0142 -43.1722 PRESSAVG: 39078500 37.1613 5.8594 43.3302 5.8594 -14.2739 38.2681 43.3302 38.2681 -4.61995 GPRESSAVG: 39078500 37.5176 6.96638 45.4292 5.49285 -14.6611 38.0745 40.4935 37.7248 -4.8276 TIMING: 39078500 CPU: 3545.37, 0.00930661/step Wall: 3545.37, 0.00930661/step, 28.2339 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39078500 1878.1307 10488.8174 6924.6470 98.6041 -81598.5880 740.4551 0.0000 0.0000 24579.2464 -36888.6873 312.3563 -61467.9337 -36706.0517 311.5593 -301.1588 -290.0014 350516.7263 6.0891 6.0096 PRESSURE: 39079000 -810.579 -157.301 -9.34724 -157.301 -454.802 166.914 -9.34724 166.914 -360.997 GPRESSURE: 39079000 -599.818 -253.322 -48.7257 -150.37 -559.638 154.667 -208.4 180.911 -332.005 PRESSAVG: 39079000 6.14225 14.063 8.73435 14.063 -5.05263 9.18628 8.73435 9.18628 -1.4708 GPRESSAVG: 39079000 5.25228 14.13 9.37602 16.5106 -4.35527 9.04283 8.03889 9.21486 -2.16613 TIMING: 39079000 CPU: 3550.03, 0.00932513/step Wall: 3550.03, 0.00932513/step, 28.2888 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39079000 1921.1056 10416.1183 6911.2365 98.9335 -81550.3313 514.7926 0.0000 0.0000 24402.8051 -37285.3398 310.1140 -61688.1449 -37109.4171 310.9572 -542.1260 -497.1534 350746.6405 -0.1271 -0.4230 LDB: ============= START OF LOAD BALANCING ============== 3555.3 LDB: ============== END OF LOAD BALANCING =============== 3555.3 LDB: =============== DONE WITH MIGRATION ================ 3555.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3555.67 LDB: Largest compute 1642 load 0.042687 is 13.0% of average load 0.329260 LDB: Average compute 0.011222 is 3.4% of average load 0.329260 LDB: TIME 3555.68 LOAD: AVG 0.32926 MAX 0.356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3555.68 LOAD: AVG 0.32926 MAX 0.356 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3555.68 LOAD: AVG 0.32926 MAX 0.347013 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3555.69 LDB: =============== DONE WITH MIGRATION ================ 3555.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 39079500 273.307 -141.632 -116.059 -141.632 290.822 537.464 -116.059 537.464 397.905 GPRESSURE: 39079500 255.916 -258.257 -216.395 -234.121 337.799 495.04 -172.904 525.31 413.909 PRESSAVG: 39079500 -7.42402 -25.4222 53.7274 -25.4222 -44.5644 68.7456 53.7274 68.7456 -7.79127 GPRESSAVG: 39079500 -7.87803 -23.5535 52.9261 -26.0143 -45.8083 69.1826 54.1777 67.2614 -8.24778 TIMING: 39079500 CPU: 3554.72, 0.00937643/step Wall: 3554.72, 0.00937643/step, 28.4431 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39079500 1862.5684 10386.8595 6941.3716 89.0873 -81685.6771 683.5312 0.0000 0.0000 24430.4698 -37291.7893 310.4656 -61722.2590 -37126.3912 309.9807 320.6781 335.8745 350491.0776 -19.9266 -20.6447 WRITING COORDINATES TO DCD FILE AT STEP 39080000 WRITING COORDINATES TO RESTART FILE AT STEP 39080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39080000 56.5839 207.337 -425.315 207.337 -267.803 77.4521 -425.315 77.4521 -231.143 GPRESSURE: 39080000 13.4437 132.293 -519.456 173.611 -159.483 135.865 -512.509 35.2523 -312.275 PRESSAVG: 39080000 80.9056 -26.3916 -15.6143 -26.3916 -104.805 -7.86003 -15.6143 -7.86003 0.106742 GPRESSAVG: 39080000 81.1047 -25.5958 -16.3325 -27.861 -105.155 -7.72324 -15.5299 -9.29411 0.0530807 TIMING: 39080000 CPU: 3559.36, 0.00928374/step Wall: 3559.36, 0.00928373/step, 28.1607 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39080000 1903.8236 10501.5771 6881.6344 94.2156 -81928.2910 669.1185 0.0000 0.0000 24470.9432 -37406.9786 310.9799 -61877.9218 -37227.9326 309.8403 -147.4540 -152.7714 350094.8145 -7.9308 -7.9991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39080000 PRESSURE: 39080500 -321.43 52.5581 52.5046 52.5581 -236.154 -273.253 52.5046 -273.253 -269.314 GPRESSURE: 39080500 -276.268 150.073 -78.3962 -41.4981 -210.648 -315.352 -34.9028 -268.025 -271.781 PRESSAVG: 39080500 55.9255 -33.264 -45.5907 -33.264 -1.77334 39.8394 -45.5907 39.8394 39.2187 GPRESSAVG: 39080500 55.7566 -32.1719 -46.8218 -30.543 -1.38483 40.9329 -44.717 36.775 40.2399 TIMING: 39080500 CPU: 3564.03, 0.00933157/step Wall: 3564.03, 0.00933158/step, 28.3045 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39080500 1910.8176 10464.5270 6923.1536 89.2440 -81856.9609 788.8912 0.0000 0.0000 24408.9228 -37271.4047 310.1918 -61680.3275 -37099.6691 309.8383 -275.6328 -252.8992 350837.0548 31.1236 31.5372 LDB: ============= START OF LOAD BALANCING ============== 3570.21 LDB: ============== END OF LOAD BALANCING =============== 3570.21 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3570.22 LDB: ============= START OF LOAD BALANCING ============== 3570.59 LDB: Largest compute 788 load 0.042453 is 12.9% of average load 0.329058 LDB: Average compute 0.011227 is 3.4% of average load 0.329058 LDB: TIME 3570.59 LOAD: AVG 0.329058 MAX 0.359136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3570.6 LOAD: AVG 0.329058 MAX 0.359136 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3570.6 LOAD: AVG 0.329058 MAX 0.346948 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3570.6 LDB: =============== DONE WITH MIGRATION ================ 3570.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39081000 141.444 65.2799 -101.579 65.2799 175.681 -2.02931 -101.579 -2.02931 39.0118 GPRESSURE: 39081000 125.547 -59.712 -164.717 -11.2892 193.672 118.095 -43.704 12.6985 47.6681 PRESSAVG: 39081000 47.429 -9.25128 -12.6581 -9.25128 -84.4063 32.3313 -12.6581 32.3313 -2.89118 GPRESSAVG: 39081000 46.1736 -9.55331 -13.4582 -10.0257 -84.4435 32.0449 -11.2418 34.2289 -2.74353 TIMING: 39081000 CPU: 3568.7, 0.00934321/step Wall: 3568.7, 0.00934321/step, 28.3385 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39081000 1895.6586 10384.4937 6923.9176 90.3022 -81645.1221 710.8669 0.0000 0.0000 24263.2364 -37376.6467 308.3404 -61639.8831 -37193.2355 308.9376 118.7122 122.2957 350151.6387 -13.2895 -13.6711 PRESSURE: 39081500 309.446 -17.9296 344.14 -17.9296 48.3531 212.296 344.14 212.296 -248.417 GPRESSURE: 39081500 446.975 78.6997 245.899 7.13095 -84.1474 212.263 208.83 410.4 -207.474 PRESSAVG: 39081500 30.8387 -42.57 -17.3734 -42.57 -49.1232 -13.6296 -17.3734 -13.6296 20.9755 GPRESSAVG: 39081500 30.0452 -43.3044 -16.9284 -41.8165 -46.3436 -12.7815 -19.6594 -13.3476 20.3079 TIMING: 39081500 CPU: 3573.35, 0.00930516/step Wall: 3573.35, 0.00930516/step, 28.2218 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39081500 1838.4015 10463.6573 6945.6936 85.5835 -81759.6489 739.1506 0.0000 0.0000 24365.3424 -37321.8200 309.6379 -61687.1624 -37140.7193 308.8062 36.4605 51.7847 349962.8542 0.8970 1.3365 PRESSURE: 39082000 222.843 47.5392 -168.588 47.5392 -225.011 -29.0847 -168.588 -29.0847 -71.827 GPRESSURE: 39082000 306.771 -8.84315 -186.383 231.274 -111.296 -45.0264 -85.0755 9.9817 -178.455 PRESSAVG: 39082000 5.85812 -36.0966 55.9748 -36.0966 -40.4705 40.6674 55.9748 40.6674 12.6844 GPRESSAVG: 39082000 5.33016 -36.1369 54.9596 -35.5079 -41.8307 40.0446 57.6641 41.8015 12.2037 TIMING: 39082000 CPU: 3578.05, 0.0093889/step Wall: 3578.05, 0.0093889/step, 28.4744 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39082000 1905.2894 10563.2112 6837.4020 91.7728 -81516.6073 631.0935 0.0000 0.0000 24435.7092 -37052.1292 310.5322 -61487.8383 -36870.2527 309.4055 -24.6649 5.6737 350972.0982 -7.3093 -8.0989 PRESSURE: 39082500 458.933 147.194 114.605 147.194 168.01 158.541 114.605 158.541 736.172 GPRESSURE: 39082500 514.986 57.019 110.878 287.45 249.3 213.043 -19.3894 125.381 679.113 PRESSAVG: 39082500 -19.9615 -77.9744 4.32349 -77.9744 29.014 3.8348 4.32349 3.8348 19.4509 GPRESSAVG: 39082500 -21.1569 -78.6596 4.49108 -79.5109 28.8426 3.99327 3.07033 2.99183 19.4015 TIMING: 39082500 CPU: 3582.72, 0.00933543/step Wall: 3582.72, 0.00933543/step, 28.311 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39082500 1885.4052 10372.1801 6893.1343 92.4965 -81497.7160 687.1555 0.0000 0.0000 24299.5791 -37267.7654 308.8022 -61567.3444 -37090.0960 309.9222 454.3715 481.1330 350798.8574 9.5011 9.0290 LDB: ============= START OF LOAD BALANCING ============== 3585.18 LDB: ============== END OF LOAD BALANCING =============== 3585.18 LDB: =============== DONE WITH MIGRATION ================ 3585.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3585.55 LDB: Largest compute 3310 load 0.043003 is 13.1% of average load 0.329415 LDB: Average compute 0.011215 is 3.4% of average load 0.329415 LDB: TIME 3585.55 LOAD: AVG 0.329415 MAX 0.364004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3585.56 LOAD: AVG 0.329415 MAX 0.364004 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3585.56 LOAD: AVG 0.329415 MAX 0.347234 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3585.56 LDB: =============== DONE WITH MIGRATION ================ 3585.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 39083000 -195.305 -43.472 -538.12 -43.472 -896.608 365.409 -538.12 365.409 -357.195 GPRESSURE: 39083000 -127.545 -310.507 -522.03 -73.0726 -809.678 329.386 -494.803 312.727 -442.962 PRESSAVG: 39083000 19.4089 -31.8143 43.0223 -31.8143 -43.3248 -21.1178 43.0223 -21.1178 -6.36321 GPRESSAVG: 39083000 20.1127 -32.8715 41.9993 -30.5281 -43.6631 -21.0051 41.1702 -21.2866 -7.69594 TIMING: 39083000 CPU: 3587.37, 0.00931598/step Wall: 3587.37, 0.00931598/step, 28.2507 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39083000 1897.0347 10427.9198 6875.9123 83.1191 -81402.0702 489.0661 0.0000 0.0000 24418.9235 -37210.0948 310.3189 -61629.0183 -37032.0838 308.9504 -483.0359 -460.0613 351461.0616 -10.0930 -10.4154 PRESSURE: 39083500 662.747 335.477 -65.7189 335.477 -434.555 197.178 -65.7189 197.178 -329.876 GPRESSURE: 39083500 545.137 255.941 -162.908 183.168 -258.985 139.557 -39.7965 311.13 -290.65 PRESSAVG: 39083500 12.7927 -43.0763 -48.0334 -43.0763 -30.0397 34.0438 -48.0334 34.0438 6.03383 GPRESSAVG: 39083500 14.0311 -43.6885 -49.168 -42.7632 -31.1513 33.3917 -49.9565 33.4616 5.29082 TIMING: 39083500 CPU: 3592.02, 0.00928266/step Wall: 3592.02, 0.00928266/step, 28.1484 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39083500 1872.4120 10575.6633 6884.5603 86.9412 -81550.7221 592.6986 0.0000 0.0000 24493.2687 -37045.1781 311.2636 -61538.4468 -36865.5899 309.7081 -33.8946 -1.4996 349968.3652 -3.7377 -3.9431 PRESSURE: 39084000 777.498 22.9333 94.0536 22.9333 124.942 34.2396 94.0536 34.2396 -62.7649 GPRESSURE: 39084000 528.278 22.4592 152.182 -86.9665 173.616 98.7188 -133.121 35.5011 149.638 PRESSAVG: 39084000 6.7084 4.17597 29.6876 4.17597 -17.9336 -63.38 29.6876 -63.38 -20.2541 GPRESSAVG: 39084000 4.93925 6.41476 28.8439 4.42766 -18.3007 -60.2433 29.2377 -62.4192 -21.6582 TIMING: 39084000 CPU: 3596.64, 0.00925963/step Wall: 3596.64, 0.00925963/step, 28.0773 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39084000 1880.6311 10502.3767 6858.1834 95.4172 -81629.4814 770.7808 0.0000 0.0000 24245.2694 -37276.8229 308.1120 -61522.0922 -37103.3253 310.3440 279.8915 283.8439 350007.5640 -10.4931 -11.6732 LDB: ============= START OF LOAD BALANCING ============== 3600.04 LDB: ============== END OF LOAD BALANCING =============== 3600.04 LDB: =============== DONE WITH MIGRATION ================ 3600.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3600.42 LDB: Largest compute 3084 load 0.041068 is 12.5% of average load 0.328964 LDB: Average compute 0.011214 is 3.4% of average load 0.328964 LDB: TIME 3600.42 LOAD: AVG 0.328964 MAX 0.362935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3600.42 LOAD: AVG 0.328964 MAX 0.362935 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3600.42 LOAD: AVG 0.328964 MAX 0.346648 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3600.43 LDB: =============== DONE WITH MIGRATION ================ 3600.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 39084500 76.766 -341.443 -73.8866 -341.443 85.9118 -307.377 -73.8866 -307.377 -143.919 GPRESSURE: 39084500 221.944 -293.854 -64.3183 -375.986 177.054 -110.303 -15.7863 -158.838 -281.962 PRESSAVG: 39084500 75.3741 1.75716 -101.922 1.75716 -0.89916 -46.7026 -101.922 -46.7026 2.79778 GPRESSAVG: 39084500 74.9634 0.253237 -102.172 2.23719 0.16576 -47.5869 -99.9641 -46.788 3.80387 TIMING: 39084500 CPU: 3601.31, 0.00932315/step Wall: 3601.31, 0.00932315/step, 28.2686 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39084500 1909.7484 10433.6709 6865.7357 80.9678 -81562.8603 599.2142 0.0000 0.0000 24353.2516 -37320.2716 309.4843 -61673.5232 -37158.5992 309.3163 6.2530 39.0120 348612.1121 25.7576 26.3110 WRITING COORDINATES TO DCD FILE AT STEP 39085000 WRITING COORDINATES TO RESTART FILE AT STEP 39085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39085000 -483.089 -291.552 -247.747 -291.552 219.297 0.789676 -247.747 0.789676 53.7927 GPRESSURE: 39085000 -463.009 -514.877 -97.4543 -259.428 314.178 124.812 -106.236 226.269 -49.3823 PRESSAVG: 39085000 58.9183 -43.3314 -15.8978 -43.3314 -95.5304 -3.38426 -15.8978 -3.38426 -5.89451 GPRESSAVG: 39085000 59.6933 -43.528 -16.8622 -42.3288 -95.8984 -0.205777 -17.0942 -3.84797 -5.5951 TIMING: 39085000 CPU: 3605.99, 0.009372/step Wall: 3605.99, 0.009372/step, 28.4154 hours remaining, 3793.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39085000 1837.7533 10461.0447 6864.0970 97.2681 -81672.4143 771.7531 0.0000 0.0000 24529.3882 -37111.1099 311.7227 -61640.4981 -36928.5244 310.3766 -69.9999 -66.0710 349643.2056 -14.1689 -13.9334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39085000 PRESSURE: 39085500 -75.7069 -28.5777 -505.181 -28.5777 -325.046 -173.235 -505.181 -173.235 457.527 GPRESSURE: 39085500 -39.5723 -97.6896 -486.791 -51.9976 -142.737 -125.396 -391.737 -208.206 338.45 PRESSAVG: 39085500 60.247 6.78593 -50.499 6.78593 -57.4019 36.9216 -50.499 36.9216 -50.5689 GPRESSAVG: 39085500 61.4025 4.76849 -50.8836 7.98336 -56.5291 38.9869 -51.2722 34.949 -50.7317 TIMING: 39085500 CPU: 3610.65, 0.00931613/step Wall: 3610.65, 0.00931613/step, 28.2447 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39085500 1842.4130 10417.7707 6889.3525 90.9009 -81345.1186 648.5800 0.0000 0.0000 24522.7851 -36933.3165 311.6387 -61456.1015 -36747.3173 310.6402 18.9247 52.0470 350179.3243 -15.9079 -15.2861 LDB: ============= START OF LOAD BALANCING ============== 3614.97 LDB: ============== END OF LOAD BALANCING =============== 3614.97 LDB: =============== DONE WITH MIGRATION ================ 3614.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3615.34 LDB: Largest compute 3320 load 0.042644 is 12.9% of average load 0.330380 LDB: Average compute 0.011259 is 3.4% of average load 0.330380 LDB: TIME 3615.35 LOAD: AVG 0.33038 MAX 0.355241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3615.35 LOAD: AVG 0.33038 MAX 0.355241 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3615.35 LOAD: AVG 0.33038 MAX 0.348344 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3615.35 LDB: =============== DONE WITH MIGRATION ================ 3615.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39086000 195.308 86.4165 -149.368 86.4165 -532.516 36.7919 -149.368 36.7919 352.665 GPRESSURE: 39086000 141.72 33.0876 -91.3087 31.3767 -464.648 120.881 -75.8173 11.8169 409.728 PRESSAVG: 39086000 11.5864 27.607 -43.4438 27.607 21.6683 -33.0519 -43.4438 -33.0519 -11.0575 GPRESSAVG: 39086000 10.4702 27.8902 -42.4133 27.092 22.2029 -34.7534 -41.7397 -30.8584 -9.32163 TIMING: 39086000 CPU: 3615.33, 0.00935931/step Wall: 3615.33, 0.00935932/step, 28.3743 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39086000 1880.1728 10498.6053 6960.1892 85.1057 -81334.9084 498.2780 0.0000 0.0000 24411.9985 -37000.5588 310.2309 -61412.5574 -36824.6168 310.7360 5.1523 28.9335 350295.1594 7.3991 7.7838 PRESSURE: 39086500 12.5694 -49.5804 -291.603 -49.5804 -18.0128 9.88485 -291.603 9.88485 -307.282 GPRESSURE: 39086500 106.977 -71.555 -291.475 -122.607 -113.136 -81.8835 -286.357 32.108 -170.37 PRESSAVG: 39086500 32.7703 10.9786 11.3417 10.9786 23.2727 9.92474 11.3417 9.92474 24.4693 GPRESSAVG: 39086500 33.841 10.8778 11.6014 10.8258 22.7399 10.2478 11.6302 9.00239 25.8546 TIMING: 39086500 CPU: 3620.03, 0.00939413/step Wall: 3620.03, 0.00939413/step, 28.4786 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39086500 1914.1137 10544.6040 6884.1111 86.9692 -81274.7670 527.2618 0.0000 0.0000 24404.3412 -36913.3661 310.1335 -61317.7073 -36734.3691 310.7116 -104.2418 -58.8432 349494.3695 26.8374 27.4785 PRESSURE: 39087000 232.307 173.466 -94.222 173.466 -294.079 430.655 -94.222 430.655 227.65 GPRESSURE: 39087000 62.4703 105.381 -152.241 92.1658 -180.055 438.698 51.4279 290.428 366.859 PRESSAVG: 39087000 23.1925 18.4583 6.19632 18.4583 16.0498 -55.159 6.19632 -55.159 -0.507526 GPRESSAVG: 39087000 24.7399 19.2443 4.4665 19.6477 16.4692 -54.7137 6.30177 -54.8368 -1.84967 TIMING: 39087000 CPU: 3624.68, 0.00930105/step Wall: 3624.68, 0.00930105/step, 28.1951 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39087000 1924.9512 10420.6039 6879.2817 85.6491 -81605.5734 632.7580 0.0000 0.0000 24437.2729 -37225.0566 310.5520 -61662.3295 -37056.2226 310.8347 55.2929 83.0914 349748.0566 12.9116 13.1198 LDB: ============= START OF LOAD BALANCING ============== 3629.94 LDB: ============== END OF LOAD BALANCING =============== 3629.94 LDB: =============== DONE WITH MIGRATION ================ 3629.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3630.32 LDB: Largest compute 3084 load 0.042455 is 12.8% of average load 0.330924 LDB: Average compute 0.011290 is 3.4% of average load 0.330924 LDB: TIME 3630.32 LOAD: AVG 0.330924 MAX 0.361793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3630.32 LOAD: AVG 0.330924 MAX 0.361793 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3630.33 LOAD: AVG 0.330924 MAX 0.348875 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3630.33 LDB: =============== DONE WITH MIGRATION ================ 3630.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 39087500 314.826 -568.645 -454.613 -568.645 -507.078 268.161 -454.613 268.161 435.194 GPRESSURE: 39087500 292.12 -531.193 -271.282 -400.39 -427.667 434.346 -422.428 226.844 419.911 PRESSAVG: 39087500 17.0999 19.772 -51.2704 19.772 -1.05199 -1.27048 -51.2704 -1.27048 -8.86337 GPRESSAVG: 39087500 15.2077 18.2931 -52.6772 21.4172 0.156428 -0.978183 -50.917 -2.39362 -8.30177 TIMING: 39087500 CPU: 3629.36, 0.00936949/step Wall: 3629.36, 0.00936949/step, 28.4013 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39087500 1891.8884 10409.0361 6880.5387 95.5165 -81682.7765 677.9483 0.0000 0.0000 24347.5961 -37380.2523 309.4124 -61727.8484 -37206.9944 309.6267 80.9807 94.7881 350111.8728 2.3948 2.3541 PRESSURE: 39088000 375.998 110.358 -231.463 110.358 -245.961 -232.143 -231.463 -232.143 287.095 GPRESSURE: 39088000 311.33 -140.682 -208.68 202.381 -121.644 -139.553 -120.916 -250.718 270.978 PRESSAVG: 39088000 -35.311 55.8631 -61.0734 55.8631 12.4924 -11.3636 -61.0734 -11.3636 -1.49828 GPRESSAVG: 39088000 -35.3932 55.3077 -60.5017 54.5092 12.7045 -13.3664 -63.1989 -8.9882 -1.64553 TIMING: 39088000 CPU: 3634.02, 0.00932194/step Wall: 3634.02, 0.00932194/step, 28.2558 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39088000 1914.9640 10343.7191 6834.7819 90.1544 -81420.0440 592.4662 0.0000 0.0000 24425.7523 -37218.2062 310.4056 -61643.9585 -37035.7900 309.8810 139.0443 153.5548 351386.3937 -8.1056 -8.1114 PRESSURE: 39088500 343.031 -80.1005 -458.461 -80.1005 -391.038 -252.185 -458.461 -252.185 177.409 GPRESSURE: 39088500 298.283 -158.969 -341.906 -55.5813 -374.471 -305.605 -304.583 -145.371 218.478 PRESSAVG: 39088500 -63.8788 27.1715 7.79774 27.1715 54.0834 -5.0318 7.79774 -5.0318 3.43009 GPRESSAVG: 39088500 -64.1739 27.2524 6.65734 26.7943 52.6584 -5.40023 7.2771 -4.07744 4.45042 TIMING: 39088500 CPU: 3638.66, 0.00927566/step Wall: 3638.66, 0.00927566/step, 28.1143 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39088500 1926.8870 10529.7004 6846.0679 84.2436 -81748.9853 787.0436 0.0000 0.0000 24302.5082 -37272.5346 308.8394 -61575.0428 -37089.2667 309.7852 43.1343 47.4302 351541.8628 -2.1218 -2.3550 LDB: ============= START OF LOAD BALANCING ============== 3644.84 LDB: ============== END OF LOAD BALANCING =============== 3644.84 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3644.84 LDB: ============= START OF LOAD BALANCING ============== 3645.21 LDB: Largest compute 832 load 0.044209 is 13.4% of average load 0.329998 LDB: Average compute 0.011260 is 3.4% of average load 0.329998 LDB: TIME 3645.21 LOAD: AVG 0.329998 MAX 0.354292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.39 MB LDB: TIME 3645.22 LOAD: AVG 0.329998 MAX 0.354292 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: TIME 3645.22 LOAD: AVG 0.329998 MAX 0.347902 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3793.39 MB LDB: ============== END OF LOAD BALANCING =============== 3645.22 LDB: =============== DONE WITH MIGRATION ================ 3645.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 39089000 -169.655 3.103 -194.755 3.103 -471.182 -268.186 -194.755 -268.186 -18.6719 GPRESSURE: 39089000 -99.8111 101.212 -256.796 -64.1988 -525.827 -289.174 -148.416 -402.741 -26.2577 PRESSAVG: 39089000 -29.5086 8.99129 -69.2065 8.99129 39.3125 -24.9506 -69.2065 -24.9506 5.21256 GPRESSAVG: 39089000 -30.1832 9.4272 -68.3675 8.99263 40.3917 -24.6965 -67.7209 -23.726 4.03612 TIMING: 39089000 CPU: 3643.32, 0.00932095/step Wall: 3643.32, 0.00932095/step, 28.2502 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39089000 1874.2081 10577.1785 6928.3643 97.4803 -81860.1014 653.7527 0.0000 0.0000 24372.5752 -37356.5423 309.7299 -61729.1175 -37179.3652 309.7678 -219.8364 -217.2988 350251.0753 5.0055 4.7482 PRESSURE: 39089500 662.742 -89.0877 76.0791 -89.0877 247.325 -60.2741 76.0791 -60.2741 54.0184 GPRESSURE: 39089500 592.069 -107.411 148.481 -56.5248 183.46 3.15022 -175.566 95.7477 257.719 PRESSAVG: 39089500 -23.4397 19.6294 -90.8625 19.6294 3.31173 24.2841 -90.8625 24.2841 7.74248 GPRESSAVG: 39089500 -22.9476 19.428 -92.3308 18.1095 2.8301 25.7326 -91.385 24.2263 7.60247 TIMING: 39089500 CPU: 3648.02, 0.00940567/step Wall: 3648.02, 0.00940567/step, 28.5057 hours remaining, 3793.394531 MB of memory in use. ENERGY: 39089500 1890.0579 10516.8311 6924.5775 91.1683 -81677.8135 646.8573 0.0000 0.0000 24311.2745 -37297.0467 308.9508 -61608.3213 -37120.5167 309.0989 321.3621 344.4160 350172.3824 -4.1285 -4.1717 WRITING COORDINATES TO DCD FILE AT STEP 39090000 WRITING COORDINATES TO RESTART FILE AT STEP 39090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39090000 -331.417 288.779 38.6857 288.779 -349.308 167.707 38.6857 167.707 -514.694 GPRESSURE: 39090000 -385.046 222.833 86.208 -2.07679 -215.706 236.63 -103.314 83.0188 -469.833 PRESSAVG: 39090000 17.8364 9.59205 -49.3781 9.59205 -3.85803 -13.8978 -49.3781 -13.8978 56.5767 GPRESSAVG: 39090000 16.8132 9.21538 -47.7588 8.02876 -4.6489 -13.6816 -48.4314 -15.9261 55.9698 TIMING: 39090000 CPU: 3652.77, 0.00949347/step Wall: 3652.77, 0.00949347/step, 28.7705 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39090000 1879.3993 10428.4306 6831.7742 103.3912 -81617.8286 724.2477 0.0000 0.0000 24620.9429 -37029.6428 312.8861 -61650.5857 -36844.4405 309.3022 -398.4730 -356.8617 351548.4306 23.5184 22.7114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39090000 PRESSURE: 39090500 -190.091 187.5 -403.242 187.5 -20.8418 -10.6759 -403.242 -10.6759 135.68 GPRESSURE: 39090500 -181.715 128.453 -337.504 95.3134 33.6003 102.923 -273.051 -102.58 126.29 PRESSAVG: 39090500 -25.4123 -3.71063 -28.4788 -3.71063 13.9447 -108.775 -28.4788 -108.775 24.3054 GPRESSAVG: 39090500 -25.4261 -3.80404 -26.2784 -4.05842 13.8431 -110.25 -30.096 -108.589 21.6799 TIMING: 39090500 CPU: 3657.5, 0.00946077/step Wall: 3657.5, 0.00946077/step, 28.6701 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39090500 1914.2369 10483.8330 6881.6348 90.0720 -81184.7441 537.8031 0.0000 0.0000 24272.9452 -37004.2190 308.4637 -61277.1642 -36831.0766 311.0942 -25.0842 -7.2749 350581.7337 4.2793 3.3656 LDB: ============= START OF LOAD BALANCING ============== 3659.97 LDB: ============== END OF LOAD BALANCING =============== 3659.97 LDB: =============== DONE WITH MIGRATION ================ 3659.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3660.35 LDB: Largest compute 1118 load 0.040763 is 12.4% of average load 0.328800 LDB: Average compute 0.011242 is 3.4% of average load 0.328800 LDB: TIME 3660.35 LOAD: AVG 0.3288 MAX 0.359472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3660.35 LOAD: AVG 0.3288 MAX 0.359472 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3660.36 LOAD: AVG 0.3288 MAX 0.346588 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3660.36 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3660.36 PRESSURE: 39091000 -549.684 -366.219 4.11562 -366.219 -132.232 -319.396 4.11562 -319.396 -42.1501 GPRESSURE: 39091000 -552.457 -521.598 23.457 -509.023 -81.018 -435.594 18.8924 -340.967 -15.7915 PRESSAVG: 39091000 -18.8208 58.4692 -53.4888 58.4692 29.7903 -15.8829 -53.4888 -15.8829 53.8481 GPRESSAVG: 39091000 -18.7 56.4566 -55.4687 56.9778 29.3182 -16.7778 -53.7746 -18.1727 55.2926 TIMING: 39091000 CPU: 3662.18, 0.00934969/step Wall: 3662.18, 0.00934969/step, 28.3322 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39091000 1879.7853 10502.8655 6897.3544 92.4640 -81255.7665 447.2433 0.0000 0.0000 24290.0046 -37146.0493 308.6805 -61436.0539 -36966.4931 310.4157 -241.3552 -216.4221 349859.8034 21.6059 21.9703 PRESSURE: 39091500 418.297 146.518 145.473 146.518 133.749 -197.33 145.473 -197.33 -328.25 GPRESSURE: 39091500 346.671 155.129 201.002 265.448 199.121 -148.256 70.166 -182.847 -318.179 PRESSAVG: 39091500 -30.1189 51.6833 -42.0084 51.6833 21.5777 -25.0779 -42.0084 -25.0779 2.72416 GPRESSAVG: 39091500 -30.2134 51.1667 -42.062 51.7689 21.0781 -25.1135 -42.2494 -23.7357 2.42847 TIMING: 39091500 CPU: 3666.84, 0.0093233/step Wall: 3666.84, 0.0093233/step, 28.2509 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39091500 1956.2614 10455.5660 6897.1810 79.2666 -81481.8913 664.5221 0.0000 0.0000 24276.7093 -37152.3849 308.5116 -61429.0942 -36973.5264 309.9464 74.5988 75.8710 349315.0708 -1.9390 -2.2356 PRESSURE: 39092000 -55.8922 -44.0984 -131.929 -44.0984 -496.008 -46.6826 -131.929 -46.6826 17.3581 GPRESSURE: 39092000 -104.771 103.652 -52.5469 -17.2789 -480.99 8.59463 -190.667 -182.739 77.9188 PRESSAVG: 39092000 62.4471 46.9768 -11.5378 46.9768 -50.6727 -56.6984 -11.5378 -56.6984 12.9649 GPRESSAVG: 39092000 62.0802 47.2866 -12.5786 48.3238 -51.8901 -56.2058 -11.6507 -56.5798 11.2973 TIMING: 39092000 CPU: 3671.51, 0.00934031/step Wall: 3671.51, 0.00934031/step, 28.3011 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39092000 1885.8463 10557.0204 6970.7338 78.4345 -81512.9089 713.7074 0.0000 0.0000 24433.0044 -36874.1622 310.4978 -61307.1665 -36688.4445 310.5979 -178.1806 -169.2808 350098.3848 8.2464 7.1625 LDB: ============= START OF LOAD BALANCING ============== 3674.91 LDB: ============== END OF LOAD BALANCING =============== 3674.91 LDB: =============== DONE WITH MIGRATION ================ 3674.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3675.29 LDB: Largest compute 1118 load 0.042645 is 12.9% of average load 0.330565 LDB: Average compute 0.011262 is 3.4% of average load 0.330565 LDB: TIME 3675.29 LOAD: AVG 0.330565 MAX 0.358504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3675.29 LOAD: AVG 0.330565 MAX 0.358504 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3675.29 LOAD: AVG 0.330565 MAX 0.348242 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3675.3 LDB: =============== DONE WITH MIGRATION ================ 3675.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39092500 267.657 -10.2094 -139.087 -10.2094 62.1653 -11.8008 -139.087 -11.8008 909.976 GPRESSURE: 39092500 254.181 -52.2293 -194.633 111.09 215.099 -29.7041 -157.268 -68.7785 833.718 PRESSAVG: 39092500 14.3183 83.6653 38.9946 83.6653 42.8471 -48.8596 38.9946 -48.8596 2.31696 GPRESSAVG: 39092500 13.873 85.5698 38.8084 83.9424 42.7939 -49.0503 40.2488 -48.3968 2.88128 TIMING: 39092500 CPU: 3676.2, 0.00938432/step Wall: 3676.2, 0.00938432/step, 28.4332 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39092500 1922.4741 10435.2626 6869.1055 87.3519 -81651.0073 889.0755 0.0000 0.0000 24302.9969 -37144.7409 308.8456 -61447.7378 -36967.5867 310.5481 413.2659 434.3326 350441.0533 19.8274 19.8494 PRESSURE: 39093000 239.068 105.11 -189.682 105.11 286.268 136.984 -189.682 136.984 -133.865 GPRESSURE: 39093000 306.35 116.971 -228.088 160.586 261.115 245.541 -10.8563 179.989 -76.5147 PRESSAVG: 39093000 36.9934 -11.8327 40.202 -11.8327 -12.1398 12.3136 40.202 12.3136 33.7663 GPRESSAVG: 39093000 38.5083 -17.4584 41.0602 -10.7987 -11.745 11.5222 39.2045 13.0208 34.0101 TIMING: 39093000 CPU: 3680.88, 0.00935063/step Wall: 3680.88, 0.00935063/step, 28.3298 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39093000 1905.2372 10575.1059 6873.1026 98.9790 -81731.7171 795.3089 0.0000 0.0000 24294.4167 -37189.5668 308.7366 -61483.9835 -37019.7964 309.6814 130.4905 163.6499 350949.6322 19.5400 20.2578 PRESSURE: 39093500 224.418 53.6802 83.3001 53.6802 224.321 -232.204 83.3001 -232.204 677.868 GPRESSURE: 39093500 247.921 53.4167 -41.9321 -49.0832 75.1897 -105.37 223.633 -237.197 721.424 PRESSAVG: 39093500 -28.7803 -0.127216 7.49479 -0.127216 63.8518 -84.2503 7.49479 -84.2503 6.29398 GPRESSAVG: 39093500 -29.2846 1.02753 7.79756 -1.0537 65.6153 -83.121 4.94627 -84.5025 5.61743 TIMING: 39093500 CPU: 3685.55, 0.00935563/step Wall: 3685.55, 0.00935563/step, 28.3437 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39093500 1939.9636 10635.4710 6920.5052 76.1924 -82060.3148 864.9609 0.0000 0.0000 24359.0150 -37264.2068 309.5575 -61623.2217 -37077.4279 309.9635 375.5357 348.1783 349806.9262 13.7885 13.9827 LDB: ============= START OF LOAD BALANCING ============== 3689.89 LDB: ============== END OF LOAD BALANCING =============== 3689.89 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3689.89 LDB: ============= START OF LOAD BALANCING ============== 3690.27 LDB: Largest compute 454 load 0.041320 is 12.5% of average load 0.330118 LDB: Average compute 0.011270 is 3.4% of average load 0.330118 LDB: TIME 3690.27 LOAD: AVG 0.330118 MAX 0.360115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3690.28 LOAD: AVG 0.330118 MAX 0.360115 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3690.28 LOAD: AVG 0.330118 MAX 0.347673 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3690.28 LDB: =============== DONE WITH MIGRATION ================ 3690.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 39094000 218.651 147.789 -187.013 147.789 -164.482 309.431 -187.013 309.431 -124.388 GPRESSURE: 39094000 188.254 296.929 -95.4532 46.9083 -215.748 307.62 -252.298 124.115 16.2352 PRESSAVG: 39094000 -1.53168 19.7308 -13.1549 19.7308 -2.64773 -2.63773 -13.1549 -2.63773 -19.8506 GPRESSAVG: 39094000 -1.46816 20.7368 -15.0505 19.1462 -1.81686 -2.75089 -10.5435 -4.01837 -20.0188 TIMING: 39094000 CPU: 3690.28, 0.00944905/step Wall: 3690.28, 0.00944905/step, 28.6254 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39094000 1907.7983 10505.5318 6874.5436 108.0669 -81569.4094 671.8529 0.0000 0.0000 24418.4255 -37083.1903 310.3125 -61501.6158 -36903.8769 310.5222 -23.4062 -3.7530 350824.8387 -8.0100 -7.7679 PRESSURE: 39094500 -141.438 -14.4857 136.489 -14.4857 -29.0763 -14.5487 136.489 -14.5487 -201.459 GPRESSURE: 39094500 -50.0651 154.05 0.118757 -35.4489 -132.636 -130.571 -0.578413 -22.7752 -167.735 PRESSAVG: 39094500 14.59 23.802 -3.98882 23.802 2.89816 54.4737 -3.98882 54.4737 11.079 GPRESSAVG: 39094500 12.8657 23.0202 -3.70744 25.8275 1.61723 54.632 -3.31787 56.1583 10.19 TIMING: 39094500 CPU: 3694.97, 0.00937818/step Wall: 3694.97, 0.00937818/step, 28.4094 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39094500 1929.9741 10493.0487 6870.6204 77.1379 -81521.3528 622.6664 0.0000 0.0000 24196.5704 -37331.3349 307.4932 -61527.9053 -37149.0637 309.4761 -123.9912 -116.8119 351376.4484 9.5224 8.2243 WRITING COORDINATES TO DCD FILE AT STEP 39095000 WRITING COORDINATES TO RESTART FILE AT STEP 39095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39095000 -211.236 132.29 -115.773 132.29 -348.475 -74.8134 -115.773 -74.8134 -96.0975 GPRESSURE: 39095000 -189.537 -30.8029 -87.1125 201.908 -215.07 -47.0361 -179.201 73.5741 -191.493 PRESSAVG: 39095000 -62.7773 58.9687 28.4423 58.9687 43.4298 22.3147 28.4423 22.3147 16.5004 GPRESSAVG: 39095000 -61.683 59.2591 27.5701 59.1131 44.2875 23.5165 29.8953 22.438 16.1521 TIMING: 39095000 CPU: 3699.68, 0.00943478/step Wall: 3699.68, 0.00943478/step, 28.5795 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39095000 1913.6968 10455.0857 6887.4531 93.5540 -81987.5451 716.2546 0.0000 0.0000 24268.9120 -37652.5889 308.4125 -61921.5009 -37470.9575 308.2807 -218.6029 -198.6999 350341.6850 -0.9490 -0.4145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39095000 LDB: ============= START OF LOAD BALANCING ============== 3704.97 LDB: ============== END OF LOAD BALANCING =============== 3704.97 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3704.98 LDB: ============= START OF LOAD BALANCING ============== 3705.35 LDB: Largest compute 3317 load 0.043315 is 13.2% of average load 0.329117 LDB: Average compute 0.011268 is 3.4% of average load 0.329117 LDB: TIME 3705.35 LOAD: AVG 0.329117 MAX 0.357452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3705.35 LOAD: AVG 0.329117 MAX 0.357452 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3705.35 LOAD: AVG 0.329117 MAX 0.346779 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3705.36 LDB: =============== DONE WITH MIGRATION ================ 3705.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39095500 -212.874 -208.201 -350.926 -208.201 -205.144 54.1136 -350.926 54.1136 -269.931 GPRESSURE: 39095500 -213.395 -162.858 -431.257 -282.51 -231.421 -85.2575 -390.383 48.0948 -239.856 PRESSAVG: 39095500 15.2519 80.5947 28.2096 80.5947 1.00765 -14.2763 28.2096 -14.2763 9.91524 GPRESSAVG: 39095500 13.9222 81.6037 29.295 78.446 1.00292 -14.792 28.2371 -11.7232 11.4498 TIMING: 39095500 CPU: 3704.39, 0.00940467/step Wall: 3704.39, 0.00940467/step, 28.487 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39095500 1948.6783 10510.8766 6917.6147 95.3124 -81854.7660 682.3287 0.0000 0.0000 24192.7001 -37507.2553 307.4440 -61699.9554 -37329.1968 308.7643 -229.3165 -228.2241 349858.8272 8.7249 8.7916 PRESSURE: 39096000 435.104 75.9766 251.783 75.9766 322.384 10.6091 251.783 10.6091 297.267 GPRESSURE: 39096000 407.245 117.054 220.699 111.001 279.848 25.977 33.001 36.0918 467.947 PRESSAVG: 39096000 -30.7742 40.3782 -9.38139 40.3782 18.8122 0.113641 -9.38139 0.113641 -29.1894 GPRESSAVG: 39096000 -31.5479 39.7998 -9.98112 38.0305 19.1425 -0.279597 -10.8972 -2.89901 -27.8464 TIMING: 39096000 CPU: 3709.06, 0.00934643/step Wall: 3709.06, 0.00934643/step, 28.3093 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39096000 1899.5906 10459.7460 6889.0200 87.7744 -81658.4640 670.2030 0.0000 0.0000 24367.2063 -37284.9237 309.6616 -61652.1300 -37123.0881 308.7839 351.5852 385.0134 350146.1381 -13.7171 -13.4173 PRESSURE: 39096500 770.806 -531.741 374.8 -531.741 -359.383 241.836 374.8 241.836 -131.7 GPRESSURE: 39096500 629.263 -508.781 432.814 -547.016 -239.309 201.718 338.75 -19.1366 -106.236 PRESSAVG: 39096500 83.6883 8.86784 72.0097 8.86784 -16.5855 -13.3309 72.0097 -13.3309 26.8619 GPRESSAVG: 39096500 83.2113 7.45529 73.227 11.5073 -17.075 -12.8451 70.4181 -15.2146 26.9733 TIMING: 39096500 CPU: 3713.74, 0.0093512/step Wall: 3713.74, 0.0093512/step, 28.3224 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39096500 1918.8937 10378.8925 6844.8276 85.3519 -81565.6193 624.7920 0.0000 0.0000 24393.0897 -37319.7719 309.9906 -61712.8616 -37152.7250 310.0365 93.2408 94.5729 349283.0088 31.3216 31.0365 LDB: ============= START OF LOAD BALANCING ============== 3719.93 LDB: ============== END OF LOAD BALANCING =============== 3719.93 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3719.93 LDB: ============= START OF LOAD BALANCING ============== 3720.31 LDB: Largest compute 166 load 0.042925 is 13.0% of average load 0.330110 LDB: Average compute 0.011237 is 3.4% of average load 0.330110 LDB: TIME 3720.31 LOAD: AVG 0.33011 MAX 0.355395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3720.31 LOAD: AVG 0.33011 MAX 0.355395 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3720.31 LOAD: AVG 0.33011 MAX 0.347597 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3720.32 LDB: =============== DONE WITH MIGRATION ================ 3720.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39097000 -399.023 -199.566 147.963 -199.566 -527.281 85.8937 147.963 85.8937 65.7464 GPRESSURE: 39097000 -362.901 -177.119 16.4488 -24.4996 -461.394 167.102 428.255 189.693 24.2331 PRESSAVG: 39097000 39.9815 -17.335 3.06189 -17.335 -0.313217 45.0016 3.06189 45.0016 -11.3484 GPRESSAVG: 39097000 40.2374 -16.4872 1.58399 -17.6702 -0.595628 45.2116 3.784 44.9867 -13.2831 TIMING: 39097000 CPU: 3718.42, 0.00936687/step Wall: 3718.42, 0.00936687/step, 28.3686 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39097000 1941.9083 10550.0968 6887.2582 86.2077 -81460.0448 621.5059 0.0000 0.0000 24239.9775 -37133.0905 308.0448 -61373.0680 -36962.5038 310.0858 -286.8524 -266.6872 351423.4170 9.4400 8.7862 PRESSURE: 39097500 -421.032 163.874 140.278 163.874 130.545 -4.38778 140.278 -4.38778 -123.242 GPRESSURE: 39097500 -441.058 53.4098 84.4573 343.533 136.953 64.2342 102.975 -157.166 -77.5733 PRESSAVG: 39097500 -11.5487 -55.2669 36.5961 -55.2669 17.4282 54.588 36.5961 54.588 -14.7121 GPRESSAVG: 39097500 -10.4494 -58.8574 37.8992 -54.263 15.7898 55.7408 34.8481 55.303 -14.6847 TIMING: 39097500 CPU: 3723.07, 0.00929786/step Wall: 3723.07, 0.00929786/step, 28.1583 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39097500 1944.0919 10273.9078 6924.2995 83.1771 -81603.7185 762.7959 0.0000 0.0000 24414.6428 -37200.8035 310.2645 -61615.4463 -37027.3847 309.4572 -137.9097 -127.2262 351500.4427 -2.9442 -3.1148 PRESSURE: 39098000 432.744 59.309 471.958 59.309 709.565 90.3192 471.958 90.3192 -47.3219 GPRESSURE: 39098000 439.891 18.062 469.85 31.4124 620.446 -28.7272 383.833 85.5753 63.2054 PRESSAVG: 39098000 -1.40565 63.113 42.2558 63.113 -14.0191 66.5908 42.2558 66.5908 -4.1433 GPRESSAVG: 39098000 -0.358304 63.018 43.3707 62.5846 -12.5561 68.1894 39.8615 67.8688 -2.87695 TIMING: 39098000 CPU: 3727.8, 0.00946361/step Wall: 3727.8, 0.00946361/step, 28.659 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39098000 1907.4597 10299.9980 6929.7310 96.1096 -81731.5307 716.2754 0.0000 0.0000 24450.4412 -37331.5158 310.7194 -61781.9570 -37154.4204 309.3195 364.9957 374.5143 349550.2221 -6.5227 -5.2638 PRESSURE: 39098500 389.127 93.1575 -90.8929 93.1575 154.849 -4.71171 -90.8929 -4.71171 -52.4938 GPRESSURE: 39098500 168.391 316.45 -164.573 22.2594 345.96 -116.274 55.3252 -159.168 74.5791 PRESSAVG: 39098500 -6.03749 13.1683 2.67567 13.1683 45.3373 -6.26235 2.67567 -6.26235 14.4037 GPRESSAVG: 39098500 -4.70571 14.328 2.67766 11.6253 46.2042 -5.81903 4.47786 -6.77331 14.5653 TIMING: 39098500 CPU: 3732.52, 0.00944476/step Wall: 3732.52, 0.00944476/step, 28.6006 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39098500 1957.2245 10507.1480 6876.9905 96.0318 -81865.5331 736.7674 0.0000 0.0000 24406.9563 -37284.4147 310.1668 -61691.3710 -37118.0807 309.5911 163.8274 196.3102 349040.0940 17.9011 18.6879 LDB: ============= START OF LOAD BALANCING ============== 3734.99 LDB: ============== END OF LOAD BALANCING =============== 3734.99 LDB: =============== DONE WITH MIGRATION ================ 3734.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3735.37 LDB: Largest compute 1118 load 0.044473 is 13.5% of average load 0.329695 LDB: Average compute 0.011271 is 3.4% of average load 0.329695 LDB: TIME 3735.38 LOAD: AVG 0.329695 MAX 0.367971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3735.38 LOAD: AVG 0.329695 MAX 0.367971 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3735.38 LOAD: AVG 0.329695 MAX 0.347518 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3735.38 LDB: =============== DONE WITH MIGRATION ================ 3735.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 39099000 316.324 95.4512 -43.603 95.4512 -53.3955 -73.9038 -43.603 -73.9038 -622.972 GPRESSURE: 39099000 231.251 98.5808 -98.137 -81.0474 -1.39557 -55.0401 -108.349 -141.229 -568.348 PRESSAVG: 39099000 23.187 -14.169 -19.5087 -14.169 9.23844 -13.6856 -19.5087 -13.6856 3.01538 GPRESSAVG: 39099000 22.7754 -16.1382 -19.9806 -14.3029 10.1802 -13.4837 -21.1704 -13.5111 4.62151 TIMING: 39099000 CPU: 3737.22, 0.00938729/step Wall: 3737.22, 0.00938729/step, 28.4252 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39099000 1974.9635 10434.7437 6887.7779 77.7565 -81738.5455 827.6286 0.0000 0.0000 24471.9164 -37063.7589 310.9923 -61535.6753 -36883.9164 309.2449 -120.0145 -112.8309 350484.3684 11.8136 12.5257 PRESSURE: 39099500 -50.5556 454.23 -229.893 454.23 339.842 0.348236 -229.893 0.348236 -55.314 GPRESSURE: 39099500 -35.6527 317.837 -368.455 426.306 219.192 80.8467 -83.4068 -88.3018 86.4466 PRESSAVG: 39099500 31.9797 79.2823 7.07935 79.2823 -19.2279 -26.4664 7.07935 -26.4664 7.82991 GPRESSAVG: 39099500 33.0293 81.897 7.60051 79.8091 -18.9433 -24.84 6.65628 -25.9769 7.37746 TIMING: 39099500 CPU: 3741.88, 0.00933326/step Wall: 3741.88, 0.00933326/step, 28.2603 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39099500 1922.0314 10448.1047 6884.5301 86.3804 -81814.4983 931.2648 0.0000 0.0000 24405.9055 -37136.2813 310.1534 -61542.1868 -36957.0608 310.3616 77.9909 89.9952 349635.7620 6.8606 7.1545 WRITING COORDINATES TO DCD FILE AT STEP 39100000 WRITING COORDINATES TO RESTART FILE AT STEP 39100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39100000 -291.197 101.445 336.269 101.445 -160.659 -16.3901 336.269 -16.3901 -459.677 GPRESSURE: 39100000 -475.423 149.454 334.404 113.564 -138.798 100.812 200.758 -211.793 -228.578 PRESSAVG: 39100000 44.7338 63.4115 34.8278 63.4115 -12.3576 -35.3104 34.8278 -35.3104 27.6682 GPRESSAVG: 39100000 43.9625 61.1587 34.1124 63.0993 -11.3399 -34.9794 34.2778 -35.1987 30.0059 TIMING: 39100000 CPU: 3746.57, 0.00937031/step Wall: 3746.57, 0.00937031/step, 28.3712 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39100000 1921.5526 10591.2974 6914.4242 78.6617 -81638.9760 554.7223 0.0000 0.0000 24295.7208 -37282.5971 308.7532 -61578.3178 -37113.1072 310.1721 -303.8446 -280.9329 349873.7504 20.0148 20.8761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39100000 LDB: ============= START OF LOAD BALANCING ============== 3750.04 LDB: ============== END OF LOAD BALANCING =============== 3750.04 LDB: =============== DONE WITH MIGRATION ================ 3750.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3750.41 LDB: Largest compute 1972 load 0.042497 is 12.9% of average load 0.330119 LDB: Average compute 0.011273 is 3.4% of average load 0.330119 LDB: TIME 3750.42 LOAD: AVG 0.330119 MAX 0.353632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3750.42 LOAD: AVG 0.330119 MAX 0.353632 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3750.42 LOAD: AVG 0.330119 MAX 0.348062 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3750.43 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3750.43 PRESSURE: 39100500 -317.025 21.7862 -240.225 21.7862 -382.039 -49.5188 -240.225 -49.5188 -293.002 GPRESSURE: 39100500 -253.132 -126.868 -204.137 91.3894 -416.742 -58.8234 -130.383 55.7271 -252.248 PRESSAVG: 39100500 -69.9112 39.1747 23.6502 39.1747 41.3074 -45.3976 23.6502 -45.3976 -10.9191 GPRESSAVG: 39100500 -69.3771 38.8841 22.3845 38.1793 41.1961 -47.057 23.7191 -44.4871 -11.4287 TIMING: 39100500 CPU: 3751.31, 0.00948671/step Wall: 3751.31, 0.00948671/step, 28.7223 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39100500 1887.6145 10581.2022 6899.8958 93.9178 -81195.6133 290.3423 0.0000 0.0000 24426.9912 -37015.6494 310.4214 -61442.6407 -36831.4092 310.2035 -330.6888 -307.3741 348801.0263 -13.1743 -13.2032 PRESSURE: 39101000 66.6166 -284.576 13.9292 -284.576 390.388 -23 13.9292 -23 -434.007 GPRESSURE: 39101000 18.4319 -240.356 -51.4767 -141.08 320.895 -16.8703 132.781 -164.44 -319.752 PRESSAVG: 39101000 -124.164 64.1103 -76.0009 64.1103 93.7462 0.274018 -76.0009 0.274018 5.23708 GPRESSAVG: 39101000 -122.41 64.6176 -75.212 64.3275 92.381 0.526821 -75.5539 -0.181456 4.67473 TIMING: 39101000 CPU: 3755.97, 0.00932227/step Wall: 3755.97, 0.00932227/step, 28.2232 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39101000 1870.1690 10559.9439 6952.6980 83.0256 -81389.2310 578.9377 0.0000 0.0000 24217.8957 -37126.5612 307.7642 -61344.4569 -36944.0468 311.7623 7.6660 6.5252 348933.4487 -8.3937 -8.4515 PRESSURE: 39101500 -405.783 39.7505 -155.94 39.7505 -156.536 -87.0328 -155.94 -87.0328 -540.351 GPRESSURE: 39101500 -389.103 137.624 27.7352 17.6335 -171.277 -137.413 -304.467 1.06359 -468.561 PRESSAVG: 39101500 12.5877 17.6235 30.2767 17.6235 -12.719 13.0462 30.2767 13.0462 20.5999 GPRESSAVG: 39101500 10.3313 15.3781 28.7013 17.6758 -11.2975 12.1634 30.8974 14.3626 21.3325 TIMING: 39101500 CPU: 3760.64, 0.00934185/step Wall: 3760.64, 0.00934185/step, 28.2812 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39101500 1988.2684 10592.3987 6929.0954 79.3684 -81713.0103 528.3366 0.0000 0.0000 24246.2830 -37349.2597 308.1249 -61595.5427 -37176.4968 309.9485 -367.5566 -342.9805 350136.3505 6.8229 6.7888 LDB: ============= START OF LOAD BALANCING ============== 3764.97 LDB: ============== END OF LOAD BALANCING =============== 3764.97 LDB: =============== DONE WITH MIGRATION ================ 3764.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3765.35 LDB: Largest compute 1118 load 0.041759 is 12.7% of average load 0.329331 LDB: Average compute 0.011261 is 3.4% of average load 0.329331 LDB: TIME 3765.35 LOAD: AVG 0.329331 MAX 0.350826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3765.35 LOAD: AVG 0.329331 MAX 0.350826 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3765.35 LOAD: AVG 0.329331 MAX 0.34707 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3765.36 LDB: =============== DONE WITH MIGRATION ================ 3765.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39102000 -644.606 137.722 -50.985 137.722 -631.087 -88.2978 -50.985 -88.2978 -11.8328 GPRESSURE: 39102000 -605.364 18.3905 103.152 162.887 -521.216 -49.131 -34.1612 22.5952 -63.5719 PRESSAVG: 39102000 28.039 14.5739 -23.9335 14.5739 16.1278 30.728 -23.9335 30.728 -15.6658 GPRESSAVG: 39102000 28.4741 14.7111 -25.8366 18.2793 17.5609 31.0143 -26.1848 30.523 -15.2666 TIMING: 39102000 CPU: 3765.33, 0.00936492/step Wall: 3765.33, 0.00936492/step, 28.3497 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39102000 1888.9459 10441.3066 6911.2720 84.5312 -81677.6685 593.2961 0.0000 0.0000 24193.7551 -37564.5617 307.4574 -61758.3167 -37383.3834 309.0325 -429.1751 -396.7171 348758.3609 9.5004 10.2561 PRESSURE: 39102500 -237.264 -10.2073 -108.871 -10.2073 -178.601 -177.481 -108.871 -177.481 173.902 GPRESSURE: 39102500 -278.842 -71.9773 -54.1841 151.209 -49.2414 -271.364 -166.008 -399.164 134.214 PRESSAVG: 39102500 28.1387 -2.48271 29.2452 -2.48271 -12.0245 38.3776 29.2452 38.3776 11.654 GPRESSAVG: 39102500 28.7387 -1.69052 29.4682 -3.36149 -12.7242 38.8772 28.8124 37.0164 10.8058 TIMING: 39102500 CPU: 3769.99, 0.00933527/step Wall: 3769.99, 0.00933527/step, 28.2586 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39102500 1935.5423 10567.3980 6940.8727 102.7987 -81483.5422 479.5003 0.0000 0.0000 24344.0793 -37113.3509 309.3677 -61457.4301 -36944.2838 309.0541 -80.6542 -64.6231 350344.7780 9.2561 8.9401 PRESSURE: 39103000 -450.965 -203.085 399.387 -203.085 -601.777 -330.212 399.387 -330.212 -446.829 GPRESSURE: 39103000 -544.008 -203.615 368.361 48.6609 -490.951 -405.492 390.069 -291.037 -388.724 PRESSAVG: 39103000 -33.4209 -13.2188 33.7597 -13.2188 19.6266 79.3772 33.7597 79.3772 4.71327 GPRESSAVG: 39103000 -33.3034 -12.3343 33.4268 -12.6666 18.7149 78.7962 33.3883 78.625 6.35326 TIMING: 39103000 CPU: 3774.66, 0.00932395/step Wall: 3774.66, 0.00932395/step, 28.2231 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39103000 1917.6204 10478.8780 6928.4147 88.4062 -81589.4616 559.8811 0.0000 0.0000 24424.3719 -37191.8892 310.3881 -61616.2612 -37013.1051 310.2095 -499.8574 -474.5610 349908.3207 -3.0270 -2.7451 LDB: ============= START OF LOAD BALANCING ============== 3779.92 LDB: ============== END OF LOAD BALANCING =============== 3779.92 LDB: =============== DONE WITH MIGRATION ================ 3779.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3780.3 LDB: Largest compute 3083 load 0.043126 is 13.0% of average load 0.330972 LDB: Average compute 0.011294 is 3.4% of average load 0.330972 LDB: TIME 3780.3 LOAD: AVG 0.330972 MAX 0.362909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3780.3 LOAD: AVG 0.330972 MAX 0.362909 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3780.3 LOAD: AVG 0.330972 MAX 0.348364 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3780.31 LDB: =============== DONE WITH MIGRATION ================ 3780.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 39103500 -766.996 -99.3608 30.842 -99.3608 -361.443 -435.22 30.842 -435.22 488.966 GPRESSURE: 39103500 -629.342 -113.628 -145.775 -19.713 -320.301 -425.351 93.5794 -445.54 376.368 PRESSAVG: 39103500 -14.1009 -59.2426 6.73949 -59.2426 60.6113 22.1512 6.73949 22.1512 1.23697 GPRESSAVG: 39103500 -13.2199 -58.3797 7.41908 -58.4266 60.9851 22.8566 6.16859 23.3529 -0.55095 TIMING: 39103500 CPU: 3779.34, 0.00936466/step Wall: 3779.34, 0.00936467/step, 28.345 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39103500 1899.9723 10594.0888 6915.0764 96.6245 -81360.1634 497.5940 0.0000 0.0000 24301.4198 -37055.3877 308.8256 -61356.8075 -36883.2615 309.6488 -213.1578 -191.0917 350422.6883 15.9158 15.7381 PRESSURE: 39104000 -370.307 126.886 400.979 126.886 -80.9997 99.6572 400.979 99.6572 707.313 GPRESSURE: 39104000 -197.477 99.834 274.408 103.208 -23.3333 89.2708 308.273 359.854 508.076 PRESSAVG: 39104000 -49.0536 14.3807 37.5049 14.3807 78.8292 1.82724 37.5049 1.82724 18.486 GPRESSAVG: 39104000 -48.765 12.4984 37.0512 16.1527 79.8605 2.28518 36.6913 -1.15042 17.5139 TIMING: 39104000 CPU: 3784.02, 0.00937312/step Wall: 3784.02, 0.00937312/step, 28.3693 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39104000 1940.6727 10513.6972 6872.9293 87.7387 -81395.2639 569.8288 0.0000 0.0000 24421.9619 -36988.4353 310.3575 -61410.3972 -36812.5494 311.1815 85.3355 95.7552 350309.7311 16.0872 16.2031 PRESSURE: 39104500 86.4398 -135.891 -66.8938 -135.891 -156.757 317.547 -66.8938 317.547 507.116 GPRESSURE: 39104500 -23.5738 -101.543 -141.126 -96.073 118.098 260.12 44.5613 307.68 402.417 PRESSAVG: 39104500 -60.1044 -16.331 47.5775 -16.331 16.1286 39.3212 47.5775 39.3212 -13.7677 GPRESSAVG: 39104500 -59.7694 -15.2972 47.1335 -16.5639 18.7362 38.2815 48.1382 40.9153 -14.315 TIMING: 39104500 CPU: 3788.67, 0.00928585/step Wall: 3788.67, 0.00928585/step, 28.1039 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39104500 1921.9649 10593.4174 6934.1780 81.1020 -81493.9628 587.3743 0.0000 0.0000 24220.7485 -37155.1777 307.8004 -61375.9262 -36976.9667 311.4359 145.5995 165.6472 349761.1942 -19.2478 -18.4494 LDB: ============= START OF LOAD BALANCING ============== 3794.82 LDB: ============== END OF LOAD BALANCING =============== 3794.82 LDB: =============== DONE WITH MIGRATION ================ 3794.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3795.19 LDB: Largest compute 3380 load 0.042055 is 12.8% of average load 0.329562 LDB: Average compute 0.011297 is 3.4% of average load 0.329562 LDB: TIME 3795.19 LOAD: AVG 0.329562 MAX 0.35294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3795.2 LOAD: AVG 0.329562 MAX 0.35294 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3795.2 LOAD: AVG 0.329562 MAX 0.347021 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3795.2 LDB: =============== DONE WITH MIGRATION ================ 3795.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39105000 WRITING COORDINATES TO RESTART FILE AT STEP 39105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39105000 -830.167 46.7754 239.655 46.7754 -65.1803 85.1743 239.655 85.1743 158.036 GPRESSURE: 39105000 -719.804 251.037 330.432 161.475 -89.2385 72.3602 59.9659 -28.4675 135.673 PRESSAVG: 39105000 -106.948 14.0779 31.2257 14.0779 40.4064 69.372 31.2257 69.372 -4.40385 GPRESSAVG: 39105000 -106.999 14.1883 32.4733 14.6058 39.809 69.1621 30.8069 70.5352 -4.42342 TIMING: 39105000 CPU: 3793.31, 0.00928738/step Wall: 3793.31, 0.00928738/step, 28.1072 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39105000 1919.6461 10429.7480 6846.8817 92.8468 -81469.9945 436.7239 0.0000 0.0000 24573.8529 -37170.2951 312.2877 -61744.1480 -36980.9976 310.3691 -245.7704 -224.4565 349307.4809 -23.6484 -23.8710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39105000 PRESSURE: 39105500 -67.2225 292.843 142.138 292.843 11.9049 -227.108 142.138 -227.108 38.7158 GPRESSURE: 39105500 10.2523 278.119 44.015 148.125 42.8715 -123.881 -10.2493 -250.289 35.2768 PRESSAVG: 39105500 -64.6241 3.22813 21.0485 3.22813 55.1597 -8.93601 21.0485 -8.93601 -7.76011 GPRESSAVG: 39105500 -64.2405 3.65417 18.8022 3.13285 54.9259 -7.61354 20.6465 -11.6415 -6.60546 TIMING: 39105500 CPU: 3797.97, 0.00931726/step Wall: 3797.97, 0.00931726/step, 28.1964 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39105500 1910.6780 10375.4160 6856.2622 109.4172 -81689.2166 567.8770 0.0000 0.0000 24432.3607 -37437.2054 310.4896 -61869.5661 -37265.1062 310.4906 -5.5340 29.4669 349496.6200 -5.7415 -5.3067 PRESSURE: 39106000 -23.9343 183.92 115.37 183.92 -333.888 -179.398 115.37 -179.398 119.267 GPRESSURE: 39106000 -16.6244 123.747 44.0688 163.046 -302.829 -233.652 104.013 -9.77465 148.094 PRESSAVG: 39106000 35.7217 -3.90111 57.3547 -3.90111 0.664032 14.1304 57.3547 14.1304 -2.62371 GPRESSAVG: 39106000 36.6209 -5.75963 57.7754 -4.48776 0.0117453 13.503 55.4329 17.0095 -0.195484 TIMING: 39106000 CPU: 3802.66, 0.00937311/step Wall: 3802.66, 0.00937311/step, 28.3641 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39106000 1935.1202 10400.4466 6874.3107 101.0811 -81777.8997 691.0392 0.0000 0.0000 24313.2923 -37462.6096 308.9765 -61775.9019 -37289.1881 309.3134 -79.5185 -57.1199 350863.9892 11.2540 12.1457 PRESSURE: 39106500 329.983 -5.9258 25.7205 -5.9258 651.549 319.899 25.7205 319.899 -54.0104 GPRESSURE: 39106500 260.285 -73.9706 25.067 11.4265 661.747 508.795 8.35034 226.69 77.2834 PRESSAVG: 39106500 3.84607 -37.3841 -39.6681 -37.3841 19.6682 12.9586 -39.6681 12.9586 -10.5188 GPRESSAVG: 39106500 3.92037 -38.3103 -38.9298 -37.2091 18.6485 13.0284 -41.3247 11.3425 -12.3825 TIMING: 39106500 CPU: 3807.33, 0.00935035/step Wall: 3807.33, 0.00935035/step, 28.2939 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39106500 1907.5812 10395.0709 6929.6462 88.8505 -81554.3629 701.7915 0.0000 0.0000 24315.1499 -37216.2725 309.0001 -61531.4225 -37037.3763 308.6838 309.1741 333.1051 350593.9611 4.3318 3.3955 LDB: ============= START OF LOAD BALANCING ============== 3809.79 LDB: ============== END OF LOAD BALANCING =============== 3809.79 LDB: =============== DONE WITH MIGRATION ================ 3809.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3810.17 LDB: Largest compute 832 load 0.041474 is 12.6% of average load 0.328956 LDB: Average compute 0.011227 is 3.4% of average load 0.328956 LDB: TIME 3810.17 LOAD: AVG 0.328956 MAX 0.357702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3810.17 LOAD: AVG 0.328956 MAX 0.357702 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3810.18 LOAD: AVG 0.328956 MAX 0.346676 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3810.18 LDB: =============== DONE WITH MIGRATION ================ 3810.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 39107000 228.541 255.923 -188.293 255.923 -150.48 41.5523 -188.293 41.5523 558.742 GPRESSURE: 39107000 261.741 145.532 -246.324 275.548 -131.527 -14.2531 -104.919 114.303 525.107 PRESSAVG: 39107000 7.50327 -9.70139 -21.0235 -9.70139 -1.5133 33.363 -21.0235 33.363 -12.9743 GPRESSAVG: 39107000 7.89257 -7.50904 -20.4626 -7.61672 -2.12032 32.6687 -22.0397 34.2451 -13.3693 TIMING: 39107000 CPU: 3812.01, 0.00935937/step Wall: 3812.01, 0.00935937/step, 28.3199 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39107000 1898.5106 10466.9551 6870.3131 91.4326 -81416.5238 765.9617 0.0000 0.0000 24047.3248 -37276.0259 305.5965 -61323.3507 -37109.1729 309.0198 212.2677 218.4402 350138.3428 -2.3281 -2.5323 PRESSURE: 39107500 -383.677 16.211 -164.325 16.211 -873.224 237.507 -164.325 237.507 25.6182 GPRESSURE: 39107500 -448.896 253.076 -214.537 -79.3112 -795.982 151.187 -162.597 72.855 49.3693 PRESSAVG: 39107500 61.868 4.86644 -33.7523 4.86644 -35.8694 0.271102 -33.7523 0.271102 2.59528 GPRESSAVG: 39107500 60.7697 5.10441 -33.4971 5.86805 -35.3842 2.58874 -33.4646 -0.318426 3.13982 TIMING: 39107500 CPU: 3816.72, 0.00941668/step Wall: 3816.72, 0.00941668/step, 28.492 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39107500 1872.7847 10348.7210 6904.1366 99.1709 -81711.0254 574.1723 0.0000 0.0000 24487.4273 -37424.6126 311.1894 -61912.0398 -37238.9362 309.5192 -410.4277 -398.5028 349408.6585 9.5313 9.5084 PRESSURE: 39108000 620.975 -70.7531 199.224 -70.7531 3.41974 -209.202 199.224 -209.202 -131.121 GPRESSURE: 39108000 621.822 -95.3438 79.0033 -83.2953 22.2312 -269.914 14.3707 -85.8411 -84.4866 PRESSAVG: 39108000 52.3381 54.6479 -36.428 54.6479 -42.4148 -14.5762 -36.428 -14.5762 3.27819 GPRESSAVG: 39108000 52.6447 54.3471 -34.6477 53.9363 -43.3533 -14.2299 -35.2125 -15.7327 4.08451 TIMING: 39108000 CPU: 3821.42, 0.00939989/step Wall: 3821.42, 0.00939989/step, 28.4399 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39108000 1873.2486 10444.6541 6907.8645 88.5945 -81645.6509 590.8894 0.0000 0.0000 24259.0849 -37481.3148 308.2876 -61740.3997 -37302.4053 309.1316 164.4247 186.5222 349550.6398 4.4005 4.4586 LDB: ============= START OF LOAD BALANCING ============== 3824.83 LDB: ============== END OF LOAD BALANCING =============== 3824.83 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3824.83 LDB: ============= START OF LOAD BALANCING ============== 3825.21 LDB: Largest compute 1118 load 0.042134 is 12.8% of average load 0.330241 LDB: Average compute 0.011266 is 3.4% of average load 0.330241 LDB: TIME 3825.21 LOAD: AVG 0.330241 MAX 0.365589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3825.21 LOAD: AVG 0.330241 MAX 0.365589 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3825.21 LOAD: AVG 0.330241 MAX 0.34794 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3825.22 LDB: =============== DONE WITH MIGRATION ================ 3825.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 39108500 -235.613 -197.845 38.4541 -197.845 -401.295 -259.188 38.4541 -259.188 -280.776 GPRESSURE: 39108500 -271.809 -275.058 56.4115 -122.446 -298.407 -144.158 -27.8324 -244.709 -243.41 PRESSAVG: 39108500 -22.1716 7.92813 -53.0441 7.92813 -5.58257 -18.8825 -53.0441 -18.8825 -11.2066 GPRESSAVG: 39108500 -22.7174 9.2646 -52.78 4.82637 -5.74536 -19.112 -51.639 -19.0952 -9.42052 TIMING: 39108500 CPU: 3826.13, 0.00942529/step Wall: 3826.13, 0.00942529/step, 28.5154 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39108500 1904.0181 10477.8254 6897.3116 89.2342 -81498.2526 392.5881 0.0000 0.0000 24318.6270 -37418.6482 309.0443 -61737.2752 -37242.1157 308.8678 -305.8945 -271.2086 349460.2687 -12.9869 -12.6278 PRESSURE: 39109000 -511.364 -222.566 -70.5861 -222.566 -118.5 87.7431 -70.5861 87.7431 -64.8787 GPRESSURE: 39109000 -459.08 28.5055 6.75361 -96.1249 -97.2401 99.8884 45.2919 97.6176 24.46 PRESSAVG: 39109000 -14.5491 27.7151 -30.6598 27.7151 -39.0907 34.5314 -30.6598 34.5314 2.48218 GPRESSAVG: 39109000 -12.8564 25.9544 -29.7275 27.5622 -40.5775 37.5183 -31.2269 34.2471 3.15374 TIMING: 39109000 CPU: 3830.81, 0.00936608/step Wall: 3830.81, 0.00936608/step, 28.335 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39109000 1897.8479 10419.8452 6863.0341 82.8811 -81357.5990 424.8942 0.0000 0.0000 24169.6519 -37499.4447 307.1511 -61669.0966 -37308.0855 308.7876 -231.5808 -177.2866 349344.7954 -17.0525 -16.7601 PRESSURE: 39109500 -315.854 271.027 -330.475 271.027 -559.305 352.78 -330.475 352.78 -189.197 GPRESSURE: 39109500 -355.686 352.828 -236.096 140.867 -489.836 412.854 -274.653 240.293 -146.306 PRESSAVG: 39109500 -46.6091 11.188 -54.1807 11.188 18.7253 3.11278 -54.1807 3.11278 55.4358 GPRESSAVG: 39109500 -45.9125 11.3619 -54.6546 11.4875 20.055 2.36034 -53.2986 2.35649 54.1882 TIMING: 39109500 CPU: 3835.5, 0.00937077/step Wall: 3835.5, 0.00937077/step, 28.3479 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39109500 1996.8417 10429.0432 6858.0184 96.7274 -81335.3593 280.4323 0.0000 0.0000 24395.1186 -37279.1777 310.0163 -61674.2963 -37094.2329 308.6354 -354.7853 -330.6093 350170.9923 9.1840 9.4436 LDB: ============= START OF LOAD BALANCING ============== 3839.82 LDB: ============== END OF LOAD BALANCING =============== 3839.82 LDB: =============== DONE WITH MIGRATION ================ 3839.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3840.2 LDB: Largest compute 3083 load 0.042342 is 12.8% of average load 0.330162 LDB: Average compute 0.011258 is 3.4% of average load 0.330162 LDB: TIME 3840.2 LOAD: AVG 0.330162 MAX 0.354238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3840.21 LOAD: AVG 0.330162 MAX 0.354238 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3840.21 LOAD: AVG 0.330162 MAX 0.34807 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3840.21 LDB: =============== DONE WITH MIGRATION ================ 3840.21 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39110000 WRITING COORDINATES TO RESTART FILE AT STEP 39110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39110000 -98.0959 51.3412 -79.4784 51.3412 -148.85 27.0243 -79.4784 27.0243 -156.141 GPRESSURE: 39110000 -39.0471 90.3967 120.841 52.059 -94.3515 -45.0917 -96.2937 -140.178 -193.729 PRESSAVG: 39110000 -11.9942 20.7842 4.09236 20.7842 10.1781 62.0086 4.09236 62.0086 13.1026 GPRESSAVG: 39110000 -12.9561 19.4522 5.91271 20.5031 10.028 63.6953 3.7208 62.4825 10.9492 TIMING: 39110000 CPU: 3840.18, 0.00936542/step Wall: 3840.18, 0.00936542/step, 28.3304 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39110000 1887.0685 10531.3511 6919.3594 100.1320 -81916.5308 800.4302 0.0000 0.0000 24372.1177 -37306.0719 309.7240 -61678.1896 -37129.2660 310.1327 -134.3623 -109.0425 350732.0148 3.7622 2.6737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39110000 PRESSURE: 39110500 -163.077 -253.726 301.544 -253.726 -35.2939 333.28 301.544 333.28 125.393 GPRESSURE: 39110500 -107.923 -246.848 280.465 -280.166 -10.6926 400.557 250.907 197.749 61.0752 PRESSAVG: 39110500 -43.49 12.367 -29.0061 12.367 83.6017 15.9302 -29.0061 15.9302 20.6258 GPRESSAVG: 39110500 -43.8189 13.6857 -28.9924 11.0815 83.8596 18.1195 -28.1664 16.2869 19.8454 TIMING: 39110500 CPU: 3844.92, 0.00947227/step Wall: 3844.92, 0.00947227/step, 28.6523 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39110500 1917.4364 10628.0035 6883.7984 101.1192 -81523.7947 466.0387 0.0000 0.0000 24346.6395 -37180.7590 309.4003 -61527.3985 -37012.8074 310.5385 -24.3259 -19.1801 348421.4439 20.2458 19.9620 PRESSURE: 39111000 139.632 -101.903 176.169 -101.903 -237.571 -766.981 176.169 -766.981 494.615 GPRESSURE: 39111000 277.266 -111.881 307.151 -218.056 -219.586 -609.018 45.8736 -603.597 423.398 PRESSAVG: 39111000 33.414 -22.4505 -33.2774 -22.4505 -6.51413 8.76985 -33.2774 8.76985 -16.015 GPRESSAVG: 39111000 33.7805 -22.4115 -32.6634 -20.1785 -5.72494 7.05708 -32.8453 9.16961 -16.0918 TIMING: 39111000 CPU: 3849.58, 0.00931649/step Wall: 3849.58, 0.00931649/step, 28.1798 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39111000 1907.2124 10413.2987 6907.5159 98.8798 -81476.3592 578.7037 0.0000 0.0000 24284.7814 -37285.9673 308.6142 -61570.7487 -37106.3164 309.8571 132.2253 160.3594 348664.3268 3.6283 3.9879 LDB: ============= START OF LOAD BALANCING ============== 3854.85 LDB: ============== END OF LOAD BALANCING =============== 3854.85 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3854.85 LDB: ============= START OF LOAD BALANCING ============== 3855.22 LDB: Largest compute 3083 load 0.042944 is 13.1% of average load 0.328843 LDB: Average compute 0.011248 is 3.4% of average load 0.328843 LDB: TIME 3855.23 LOAD: AVG 0.328843 MAX 0.354806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3855.23 LOAD: AVG 0.328843 MAX 0.354806 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3855.23 LOAD: AVG 0.328843 MAX 0.346246 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3855.23 LDB: =============== DONE WITH MIGRATION ================ 3855.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 39111500 -174.156 -298.932 -64.9296 -298.932 -117.619 -11.0657 -64.9296 -11.0657 -93.1378 GPRESSURE: 39111500 -107.912 -351.942 -16.0264 -333.287 -98.4653 145.287 -116.681 42.8082 -152.67 PRESSAVG: 39111500 -3.13042 -47.8412 -35.5277 -47.8412 17.1168 -15.8406 -35.5277 -15.8406 -19.0755 GPRESSAVG: 39111500 -2.7736 -47.6907 -36.1419 -47.6524 16.5386 -15.0626 -36.4329 -17.9744 -19.1856 TIMING: 39111500 CPU: 3854.27, 0.00937709/step Wall: 3854.27, 0.00937709/step, 28.3618 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39111500 1858.0545 10492.0850 6847.4850 78.7111 -81417.2672 476.2179 0.0000 0.0000 24389.0023 -37275.7114 309.9386 -61664.7138 -37097.6541 309.3387 -128.3042 -119.6823 349127.1373 -1.6964 -1.8069 PRESSURE: 39112000 285.657 12.1284 -361.442 12.1284 220.157 -127.691 -361.442 -127.691 66.8373 GPRESSURE: 39112000 482.832 101.274 -425.519 -55.3844 112.361 -48.1274 -366.054 -160.69 151.9 PRESSAVG: 39112000 -17.6521 -40.6367 -43.8435 -40.6367 -10.6782 63.5554 -43.8435 63.5554 1.81041 GPRESSAVG: 39112000 -18.4396 -39.373 -42.1989 -42.0434 -9.88664 62.6397 -44.579 64.0041 0.931716 TIMING: 39112000 CPU: 3858.98, 0.00942507/step Wall: 3858.98, 0.00942507/step, 28.5056 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39112000 1879.2350 10378.4471 6867.8208 97.1588 -82020.6060 912.5165 0.0000 0.0000 24481.1518 -37404.2761 311.1097 -61885.4278 -37221.0218 309.4191 190.8838 249.0308 348456.5911 -8.8400 -9.1315 PRESSURE: 39112500 -335.517 -35.7126 -133.923 -35.7126 648.643 -416.152 -133.923 -416.152 -599.891 GPRESSURE: 39112500 -199.279 -21.7546 -105.661 50.8301 606.515 -464.13 -172.459 -73.5791 -609.678 PRESSAVG: 39112500 -7.04231 5.38783 -47.9339 5.38783 13.5584 -9.24528 -47.9339 -9.24528 -0.169465 GPRESSAVG: 39112500 -7.48425 4.83681 -47.4035 6.67888 13.5096 -8.40788 -46.3946 -8.93604 -0.707175 TIMING: 39112500 CPU: 3863.65, 0.00933366/step Wall: 3863.65, 0.00933366/step, 28.2278 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39112500 1898.4693 10351.1239 6870.5730 91.5590 -81396.8204 448.5831 0.0000 0.0000 24492.5893 -37243.9228 311.2550 -61736.5121 -37059.0893 309.2394 -95.5885 -67.4809 350043.8561 2.1155 1.7727 LDB: ============= START OF LOAD BALANCING ============== 3869.82 LDB: ============== END OF LOAD BALANCING =============== 3869.82 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3869.82 LDB: ============= START OF LOAD BALANCING ============== 3870.2 LDB: Largest compute 1972 load 0.041700 is 12.6% of average load 0.329748 LDB: Average compute 0.011274 is 3.4% of average load 0.329748 LDB: TIME 3870.2 LOAD: AVG 0.329748 MAX 0.353975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3870.2 LOAD: AVG 0.329748 MAX 0.353975 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3870.2 LOAD: AVG 0.329748 MAX 0.347583 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3870.21 LDB: =============== DONE WITH MIGRATION ================ 3870.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 39113000 233.791 -162.909 22.0935 -162.909 307.445 -267.244 22.0935 -267.244 0.898681 GPRESSURE: 39113000 190.732 -272.484 36.1666 -209.58 263.845 -393.148 -187.857 -222.625 125.557 PRESSAVG: 39113000 -42.4123 13.7761 19.9746 13.7761 22.7 47.2494 19.9746 47.2494 7.60221 GPRESSAVG: 39113000 -44.0392 14.1607 19.7254 12.8836 23.6458 46.5506 20.6978 48.5519 6.68529 TIMING: 39113000 CPU: 3868.31, 0.00932431/step Wall: 3868.31, 0.00932431/step, 28.1983 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39113000 1957.0619 10599.3399 6922.6663 89.9429 -81729.8359 685.2302 0.0000 0.0000 24277.5108 -37198.0838 308.5218 -61475.5946 -37033.4421 309.7144 180.7117 193.3780 349522.6752 -4.0367 -4.5694 PRESSURE: 39113500 -188.869 305.795 20.96 305.795 -52.3066 -284.457 20.96 -284.457 426.734 GPRESSURE: 39113500 -175.714 99.6993 16.6374 340.81 -44.5075 -269.787 189.623 -250.498 411.095 PRESSAVG: 39113500 -30.1539 -25.8436 -2.68845 -25.8436 52.8487 15.1766 -2.68845 15.1766 6.39431 GPRESSAVG: 39113500 -31.3052 -23.7595 -1.324 -25.2388 52.5571 15.6166 -1.44457 14.7786 8.32427 TIMING: 39113500 CPU: 3872.99, 0.00935558/step Wall: 3872.99, 0.00935557/step, 28.2915 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39113500 1948.2358 10436.6595 6939.2612 77.1492 -81556.8933 481.4731 0.0000 0.0000 24378.5798 -37295.5346 309.8062 -61674.1144 -37122.8543 309.8625 61.8528 63.6244 350091.5038 9.6963 9.8587 PRESSURE: 39114000 -357.114 -99.0761 613.185 -99.0761 -113.857 4.62056 613.185 4.62056 -199.875 GPRESSURE: 39114000 -342.508 -71.8117 594.646 -54.7138 -76.4244 -60.7426 574.823 -237.221 -131.631 PRESSAVG: 39114000 -18.2816 11.4986 -18.4646 11.4986 -13.0647 24.3487 -18.4646 24.3487 -1.71312 GPRESSAVG: 39114000 -18.1051 12.0934 -20.4074 11.3955 -12.3645 22.3562 -19.4057 22.5067 -0.630181 TIMING: 39114000 CPU: 3877.63, 0.00929742/step Wall: 3877.63, 0.00929742/step, 28.1144 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39114000 1898.7322 10361.8720 6966.7990 97.1285 -81336.9451 453.5481 0.0000 0.0000 24475.1755 -37083.6898 311.0337 -61558.8653 -36908.4993 310.4884 -223.6155 -183.5213 349695.3412 -11.0198 -10.3666 PRESSURE: 39114500 -139.069 14.6696 -4.49318 14.6696 89.9357 -3.04817 -4.49318 -3.04817 -325.487 GPRESSURE: 39114500 -97.8678 -35.3315 -125.051 110.466 42.6648 -15.5761 -19.7815 36.5017 -227.863 PRESSAVG: 39114500 70.558 17.0565 -7.21285 17.0565 -31.4243 -19.7788 -7.21285 -19.7788 -8.63875 GPRESSAVG: 39114500 70.2747 13.3446 -6.84897 16.4914 -32.8281 -19.5631 -9.93865 -17.0569 -7.84884 TIMING: 39114500 CPU: 3882.3, 0.00932595/step Wall: 3882.3, 0.00932595/step, 28.1993 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39114500 1885.1733 10454.7287 6924.6150 85.4609 -81418.1017 417.7803 0.0000 0.0000 24515.4517 -37134.8918 311.5456 -61650.3436 -36948.0948 310.4836 -124.8732 -94.3553 350043.1848 10.1650 9.8659 LDB: ============= START OF LOAD BALANCING ============== 3884.76 LDB: ============== END OF LOAD BALANCING =============== 3884.76 LDB: =============== DONE WITH MIGRATION ================ 3884.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3885.14 LDB: Largest compute 3380 load 0.043607 is 13.2% of average load 0.330492 LDB: Average compute 0.011277 is 3.4% of average load 0.330492 LDB: TIME 3885.14 LOAD: AVG 0.330492 MAX 0.369028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3885.15 LOAD: AVG 0.330492 MAX 0.369028 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3885.15 LOAD: AVG 0.330492 MAX 0.348222 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3885.15 LDB: =============== DONE WITH MIGRATION ================ 3885.15 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39115000 WRITING COORDINATES TO RESTART FILE AT STEP 39115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39115000 -699.853 -170.596 -84.8062 -170.596 379.641 146.46 -84.8062 146.46 -676.12 GPRESSURE: 39115000 -675.417 -78.9848 106.902 -103.786 382.822 96.9671 -111.457 178.424 -526.062 PRESSAVG: 39115000 -2.79778 -20.8745 -7.91305 -20.8745 -16.1746 -0.187447 -7.91305 -0.187447 -11.3097 GPRESSAVG: 39115000 -2.56486 -20.8151 -6.8868 -18.4979 -15.0632 -1.55266 -11.2155 -0.31999 -11.633 TIMING: 39115000 CPU: 3887, 0.00941354/step Wall: 3887, 0.00941354/step, 28.4629 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39115000 1933.0167 10409.4259 6925.3535 105.3394 -81428.7577 456.0915 0.0000 0.0000 24323.5648 -37275.9659 309.1070 -61599.5307 -37085.6129 309.7111 -332.1105 -272.8857 349624.0492 -10.0940 -9.7537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39115000 PRESSURE: 39115500 341.112 -70.1572 15.2833 -70.1572 -376.325 204.278 15.2833 204.278 -135.133 GPRESSURE: 39115500 222.825 -41.6212 187.155 -165.291 -252.682 43.3577 -17.7998 133.661 -60.2388 PRESSAVG: 39115500 -24.13 -22.2865 9.83812 -22.2865 8.99863 58.3552 9.83812 58.3552 1.28512 GPRESSAVG: 39115500 -24.7756 -23.8591 9.72312 -23.551 9.78117 57.8304 11.2627 58.6727 0.893101 TIMING: 39115500 CPU: 3891.72, 0.00943528/step Wall: 3891.72, 0.00943528/step, 28.5273 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39115500 1986.6297 10251.1203 6957.3091 97.8920 -81562.5041 680.3820 0.0000 0.0000 24131.8197 -37457.3514 306.6703 -61589.1711 -37290.1678 309.1199 -56.7818 -30.0318 349864.8356 -4.6154 -4.7005 PRESSURE: 39116000 -369.737 -3.32797 -164.419 -3.32797 -93.935 -2.86566 -164.419 -2.86566 -401.502 GPRESSURE: 39116000 -339.74 10.6526 -116.532 12.339 -52.98 -71.2758 -142.358 -35.7199 -426.235 PRESSAVG: 39116000 -4.88605 -9.95852 -9.14348 -9.95852 33.0394 -5.89649 -9.14348 -5.89649 -26.8428 GPRESSAVG: 39116000 -6.28866 -9.13633 -10.7518 -9.61047 31.8918 -3.21827 -7.29491 -4.82328 -25.7929 TIMING: 39116000 CPU: 3896.4, 0.00936528/step Wall: 3896.4, 0.00936528/step, 28.3144 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39116000 1920.8394 10476.9597 6859.9130 98.2732 -81768.1296 612.1894 0.0000 0.0000 24455.6481 -37344.3068 310.7856 -61799.9549 -37172.3667 309.3765 -288.3915 -272.9852 349198.9090 0.4368 -0.0633 LDB: ============= START OF LOAD BALANCING ============== 3899.8 LDB: ============== END OF LOAD BALANCING =============== 3899.8 LDB: =============== DONE WITH MIGRATION ================ 3899.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3900.18 LDB: Largest compute 3084 load 0.042621 is 12.9% of average load 0.329479 LDB: Average compute 0.011251 is 3.4% of average load 0.329479 LDB: TIME 3900.18 LOAD: AVG 0.329479 MAX 0.360367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3900.18 LOAD: AVG 0.329479 MAX 0.360367 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3900.19 LOAD: AVG 0.329479 MAX 0.346999 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3900.19 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3900.19 PRESSURE: 39116500 528.726 -224.358 314.142 -224.358 388.029 -8.10896 314.142 -8.10896 277.427 GPRESSURE: 39116500 322.774 -107.585 254.658 -177.511 666.895 40.8514 312.092 -96.1286 246.956 PRESSAVG: 39116500 -13.4078 6.91451 -3.50716 6.91451 -10.861 10.0069 -3.50716 10.0069 -6.02832 GPRESSAVG: 39116500 -16.2421 7.51208 -3.48481 5.27586 -9.68337 11.3543 -3.1842 10.698 -4.37806 TIMING: 39116500 CPU: 3901.1, 0.00938802/step Wall: 3901.1, 0.00938802/step, 28.3818 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39116500 1885.6605 10364.0490 6807.3551 98.6631 -81815.4267 720.9330 0.0000 0.0000 24220.0805 -37718.6855 307.7919 -61938.7660 -37539.4970 308.8736 398.0606 412.2086 348531.9517 -10.0990 -10.1012 PRESSURE: 39117000 -468.17 285.644 154.87 285.644 279.221 127.213 154.87 127.213 807.321 GPRESSURE: 39117000 -224.94 115.249 98.6328 201.883 314.454 109.202 349.512 -96.1299 629.602 PRESSAVG: 39117000 12.0458 32.4129 21.2707 32.4129 10.6505 -49.0067 21.2707 -49.0067 17.2599 GPRESSAVG: 39117000 12.2504 31.7362 20.9913 33.3459 11.8948 -49.1227 23.0065 -52.8667 16.9849 TIMING: 39117000 CPU: 3905.79, 0.00938274/step Wall: 3905.79, 0.00938274/step, 28.3645 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39117000 1836.5540 10449.9865 6848.6456 77.7769 -81399.2486 499.4814 0.0000 0.0000 24108.3625 -37578.4418 306.3722 -61686.8043 -37415.1755 306.9386 206.1237 239.7054 349266.0602 13.3187 13.7101 PRESSURE: 39117500 -150.43 -446.951 -212.192 -446.951 -176.515 -310.411 -212.192 -310.411 215.495 GPRESSURE: 39117500 -141.83 -445.243 -340.135 -304.257 -179.127 -350.919 -113.671 -130.888 218.535 PRESSAVG: 39117500 -87.6706 37.571 6.73444 37.571 39.0877 -11.9293 6.73444 -11.9293 35.4938 GPRESSAVG: 39117500 -86.0323 37.4119 6.73503 37.204 38.3957 -14.2748 5.55669 -10.0171 36.1681 TIMING: 39117500 CPU: 3910.49, 0.00939382/step Wall: 3910.49, 0.00939382/step, 28.3967 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39117500 1875.4521 10285.5202 6974.8692 92.6326 -81305.9472 467.7832 0.0000 0.0000 24322.3601 -37287.3298 309.0917 -61609.6899 -37107.6788 308.9001 -37.1497 -34.1408 349121.9704 -4.3630 -3.8228 LDB: ============= START OF LOAD BALANCING ============== 3914.82 LDB: ============== END OF LOAD BALANCING =============== 3914.82 LDB: =============== DONE WITH MIGRATION ================ 3914.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3915.2 LDB: Largest compute 3084 load 0.041977 is 12.7% of average load 0.330589 LDB: Average compute 0.011309 is 3.4% of average load 0.330589 LDB: TIME 3915.2 LOAD: AVG 0.330589 MAX 0.361413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3915.21 LOAD: AVG 0.330589 MAX 0.361413 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3915.21 LOAD: AVG 0.330589 MAX 0.348109 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3915.21 LDB: =============== DONE WITH MIGRATION ================ 3915.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 39118000 197.51 77.0476 -18.522 77.0476 -23.537 -140.471 -18.522 -140.471 324.556 GPRESSURE: 39118000 261.693 98.0003 -165.285 129.703 10.9667 -145.348 124.184 -76.071 285.125 PRESSAVG: 39118000 36.7224 15.8975 -6.84625 15.8975 8.16586 11.7691 -6.84625 11.7691 19.3139 GPRESSAVG: 39118000 38.2895 16.5936 -5.90989 16.6427 7.9982 12.5063 -7.01753 12.9087 20.0777 TIMING: 39118000 CPU: 3915.19, 0.00940178/step Wall: 3915.19, 0.00940178/step, 28.4195 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39118000 1900.8381 10412.4097 6870.0475 94.1877 -81522.2247 586.0908 0.0000 0.0000 24414.5767 -37244.0742 310.2636 -61658.6509 -37062.3143 309.5215 166.1762 185.9282 348844.6715 21.4007 22.1218 PRESSURE: 39118500 -83.3816 -28.6845 -173.865 -28.6845 -315.64 46.1362 -173.865 46.1362 -613.401 GPRESSURE: 39118500 11.3171 -117.709 -269.892 -65.7676 -339.552 48.3437 -177.427 177.704 -677.36 PRESSAVG: 39118500 -9.85862 1.52129 12.0989 1.52129 2.22295 -0.811411 12.0989 -0.811411 -22.2858 GPRESSAVG: 39118500 -8.83504 0.99435 11.1098 2.17651 2.13419 -0.983315 12.6461 -1.29474 -23.2689 TIMING: 39118500 CPU: 3919.87, 0.0093706/step Wall: 3919.87, 0.0093706/step, 28.324 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39118500 1866.8723 10491.6646 6890.8792 71.1680 -81627.8728 608.4682 0.0000 0.0000 24472.8623 -37225.9583 311.0043 -61698.8206 -37042.6449 309.9343 -337.4742 -335.1984 350669.2312 -9.9738 -9.9899 PRESSURE: 39119000 46.3946 -82.5744 -7.93802 -82.5744 579.178 264.508 -7.93802 264.508 -11.9175 GPRESSURE: 39119000 120.416 -4.00097 68.2152 25.3719 466.971 161.63 -12.8797 224.077 7.80989 PRESSAVG: 39119000 -22.7695 -9.05598 14.2995 -9.05598 33.2213 -25.3246 14.2995 -25.3246 -24.8726 GPRESSAVG: 39119000 -22.8477 -8.97465 13.0745 -7.96624 33.1844 -24.2315 11.938 -25.5665 -23.6772 TIMING: 39119000 CPU: 3924.55, 0.00935977/step Wall: 3924.55, 0.00935977/step, 28.2899 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39119000 1894.8863 10446.1631 6881.9524 93.5056 -81438.2270 591.2500 0.0000 0.0000 24478.2175 -37052.2521 311.0724 -61530.4696 -36882.5676 310.3082 204.5517 198.3991 349127.4674 -4.8070 -4.4468 LDB: ============= START OF LOAD BALANCING ============== 3929.83 LDB: ============== END OF LOAD BALANCING =============== 3929.83 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3929.84 LDB: ============= START OF LOAD BALANCING ============== 3930.21 LDB: Largest compute 1118 load 0.042674 is 12.9% of average load 0.329930 LDB: Average compute 0.011292 is 3.4% of average load 0.329930 LDB: TIME 3930.22 LOAD: AVG 0.32993 MAX 0.357734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3930.22 LOAD: AVG 0.32993 MAX 0.357734 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3930.22 LOAD: AVG 0.32993 MAX 0.347825 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3930.22 LDB: =============== DONE WITH MIGRATION ================ 3930.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 39119500 166.628 -228.147 -70.0546 -228.147 275.908 539.27 -70.0546 539.27 304.418 GPRESSURE: 39119500 190.718 -212.432 -22.3977 -239.722 282.881 428.639 -170.804 425.6 298.549 PRESSAVG: 39119500 -19.6208 -40.489 -3.9889 -40.489 3.52209 -27.8483 -3.9889 -27.8483 -2.63678 GPRESSAVG: 39119500 -22.2226 -41.5681 -4.04352 -41.9935 3.54073 -28.0277 -4.14405 -26.1832 -2.84919 TIMING: 39119500 CPU: 3929.26, 0.00941963/step Wall: 3929.26, 0.00941963/step, 28.4695 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39119500 1917.7591 10374.0728 6875.7846 79.0241 -81241.2405 632.8450 0.0000 0.0000 24491.7078 -36870.0471 311.2438 -61361.7550 -36691.0225 311.3001 248.9849 257.3828 350377.4651 -6.2452 -7.1770 WRITING COORDINATES TO DCD FILE AT STEP 39120000 WRITING COORDINATES TO RESTART FILE AT STEP 39120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39120000 -459.191 -23.9252 89.0988 -23.9252 119.118 2.77146 89.0988 2.77146 -5.68919 GPRESSURE: 39120000 -254.999 2.65307 56.5984 11.4195 120.977 229.97 84.3088 -118.337 -118.037 PRESSAVG: 39120000 -9.82356 10.0184 -52.7101 10.0184 -36.5466 -27.2522 -52.7101 -27.2522 7.8671 GPRESSAVG: 39120000 -10.7344 10.5058 -52.4358 9.27648 -35.0378 -27.7462 -52.0536 -26.3238 6.89547 TIMING: 39120000 CPU: 3933.92, 0.00930655/step Wall: 3933.92, 0.00930655/step, 28.1265 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39120000 1872.8073 10419.8232 6883.5904 98.9064 -81395.0989 645.4468 0.0000 0.0000 24452.7468 -37021.7781 310.7487 -61474.5249 -36848.7491 310.5400 -115.2542 -84.0196 350635.2741 -12.8343 -12.9589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39120000 PRESSURE: 39120500 330.845 313.392 -176.733 313.392 164.693 -25.8548 -176.733 -25.8548 221.543 GPRESSURE: 39120500 186.158 315.782 -332.149 316.56 198.044 -4.79731 -52.9109 18.7289 368.164 PRESSAVG: 39120500 37.7329 -18.6672 -13.161 -18.6672 -72.4341 -44.4767 -13.161 -44.4767 10.6922 GPRESSAVG: 39120500 38.3448 -19.4938 -11.7139 -15.0838 -70.7128 -45.835 -14.759 -45.3065 10.192 TIMING: 39120500 CPU: 3938.78, 0.00973857/step Wall: 3938.78, 0.00973857/step, 29.4308 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39120500 1902.8553 10457.0967 6902.0922 86.7461 -81278.6258 597.4821 0.0000 0.0000 24553.0423 -36779.3112 312.0233 -61332.3534 -36614.7818 310.6582 239.0271 250.7888 349651.2758 -8.0030 -7.3920 LDB: ============= START OF LOAD BALANCING ============== 3944.99 LDB: ============== END OF LOAD BALANCING =============== 3944.99 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3944.99 LDB: ============= START OF LOAD BALANCING ============== 3945.36 LDB: Largest compute 1118 load 0.043644 is 13.2% of average load 0.329661 LDB: Average compute 0.011249 is 3.4% of average load 0.329661 LDB: TIME 3945.36 LOAD: AVG 0.329661 MAX 0.355079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3945.36 LOAD: AVG 0.329661 MAX 0.355079 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3945.37 LOAD: AVG 0.329661 MAX 0.347592 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3945.37 LDB: =============== DONE WITH MIGRATION ================ 3945.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 39121000 144.786 303.18 221.364 303.18 -347.068 203.979 221.364 203.979 196.53 GPRESSURE: 39121000 167.259 359.924 253.854 323.638 -284.633 348.157 415.706 -17.1066 256.008 PRESSAVG: 39121000 61.1188 -26.9619 -44.6049 -26.9619 -30.773 18.4027 -44.6049 18.4027 14.1113 GPRESSAVG: 39121000 59.9429 -23.643 -44.4878 -26.4201 -31.9712 17.2806 -42.705 20.8301 14.429 TIMING: 39121000 CPU: 3943.47, 0.00936288/step Wall: 3943.47, 0.00936288/step, 28.2941 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39121000 1886.3412 10291.1502 6930.9191 86.7116 -81238.6600 487.2198 0.0000 0.0000 24421.5789 -37134.7391 310.3526 -61556.3180 -36956.8863 310.2315 -1.9175 46.2116 349866.8981 14.8190 14.1336 PRESSURE: 39121500 164.963 -135.227 277.652 -135.227 -93.8192 -175.122 277.652 -175.122 -79.5918 GPRESSURE: 39121500 60.3881 -92.2878 343.462 -219.769 -86.0166 -298.277 364.393 6.1601 72.5336 PRESSAVG: 39121500 20.0579 -37.0573 8.45947 -37.0573 -64.6046 16.957 8.45947 16.957 13.8899 GPRESSAVG: 39121500 19.1437 -38.353 12.0407 -33.8721 -63.5169 18.7319 8.57359 15.4044 14.4223 TIMING: 39121500 CPU: 3948.15, 0.00937214/step Wall: 3948.15, 0.00937214/step, 28.3208 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39121500 1890.9165 10466.1346 6927.0206 75.9962 -81405.5001 677.9608 0.0000 0.0000 24509.2221 -36858.2492 311.4664 -61367.4713 -36680.6516 310.2032 -2.8159 15.6350 350624.3497 -10.2189 -9.9836 PRESSURE: 39122000 -123.18 402.273 -16.6311 402.273 375.12 20.1092 -16.6311 20.1092 26.9797 GPRESSURE: 39122000 -205.595 327.96 22.4471 406.946 475.282 5.56519 -181.498 34.5641 33.0925 PRESSAVG: 39122000 47.7397 -15.7247 -19.3928 -15.7247 -94.6293 -49.1246 -19.3928 -49.1246 -44.7377 GPRESSAVG: 39122000 47.5004 -17.5399 -19.6294 -15.9158 -95.5496 -48.7117 -19.3624 -48.656 -46.3274 TIMING: 39122000 CPU: 3952.86, 0.00941249/step Wall: 3952.86, 0.00941249/step, 28.4414 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39122000 1891.0913 10425.2410 6918.6215 86.2366 -81181.4392 547.1978 0.0000 0.0000 24612.1055 -36700.9455 312.7738 -61313.0510 -36512.1083 311.2854 92.9731 100.9266 350786.8725 -30.5425 -31.4588 PRESSURE: 39122500 79.6578 -49.9094 252.638 -49.9094 20.8745 -161.712 252.638 -161.712 125.486 GPRESSURE: 39122500 176.422 -76.5153 235.777 169.519 76.0089 -195.583 326.465 -453.012 15.8589 PRESSAVG: 39122500 45.64 -1.52519 -8.28515 -1.52519 -28.0628 -41.9006 -8.28515 -41.9006 9.64674 GPRESSAVG: 39122500 47.1847 -0.698825 -10.4583 -1.50799 -28.7543 -42.3596 -8.32706 -45.3621 7.95497 TIMING: 39122500 CPU: 3957.54, 0.00936308/step Wall: 3957.54, 0.00936308/step, 28.2908 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39122500 1939.1355 10574.3462 6934.5382 94.8750 -81015.8523 417.5421 0.0000 0.0000 24424.3533 -36631.0620 310.3879 -61055.4153 -36448.1250 311.8639 75.3396 89.4300 349413.3613 9.0747 8.7951 LDB: ============= START OF LOAD BALANCING ============== 3960.01 LDB: ============== END OF LOAD BALANCING =============== 3960.01 LDB: =============== DONE WITH MIGRATION ================ 3960.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3960.39 LDB: Largest compute 656 load 0.040804 is 12.4% of average load 0.330071 LDB: Average compute 0.011264 is 3.4% of average load 0.330071 LDB: TIME 3960.4 LOAD: AVG 0.330071 MAX 0.368724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3960.4 LOAD: AVG 0.330071 MAX 0.368724 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3960.4 LOAD: AVG 0.330071 MAX 0.346873 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3960.4 LDB: =============== DONE WITH MIGRATION ================ 3960.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 39123000 -44.9603 185.913 359.059 185.913 -399.12 -102.834 359.059 -102.834 -74.7617 GPRESSURE: 39123000 53.4871 52.2141 430.589 170.476 -328.857 5.6969 379.558 -102.963 -77.2112 PRESSAVG: 39123000 -1.62508 57.152 33.8316 57.152 -44.0365 -10.3406 33.8316 -10.3406 13.703 GPRESSAVG: 39123000 0.193973 57.1699 36.3526 55.716 -44.7211 -10.7977 34.5332 -9.5691 15.042 TIMING: 39123000 CPU: 3962.22, 0.00935557/step Wall: 3962.22, 0.00935557/step, 28.2668 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39123000 1934.4709 10668.6304 6933.4037 97.0339 -81188.2210 566.2470 0.0000 0.0000 24382.9134 -36605.5216 309.8612 -60988.4351 -36437.8123 312.2013 -172.9472 -117.5271 351612.5190 -10.6529 -9.8284 PRESSURE: 39123500 86.4646 -330.111 -122.421 -330.111 -578.586 -544.56 -122.421 -544.56 -546.112 GPRESSURE: 39123500 85.5681 -305.401 -229.897 -332.494 -529.983 -376.792 -206.884 -492.511 -497.165 PRESSAVG: 39123500 24.9632 -29.9587 23.8021 -29.9587 0.65707 -51.2535 23.8021 -51.2535 -7.61876 GPRESSAVG: 39123500 25.5889 -27.7226 22.8327 -28.7361 -0.0207347 -50.0783 23.4954 -49.6227 -8.62314 TIMING: 39123500 CPU: 3966.89, 0.00934215/step Wall: 3966.89, 0.00934215/step, 28.225 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39123500 1994.3220 10555.9464 6934.7251 106.0685 -81190.0585 556.1667 0.0000 0.0000 24557.5522 -36485.2776 312.0806 -61042.8298 -36307.4293 312.3871 -346.0778 -313.8599 350175.6047 6.0005 5.6483 PRESSURE: 39124000 -147.217 -70.5222 -250.289 -70.5222 -355.226 293.386 -250.289 293.386 -322.585 GPRESSURE: 39124000 -101.66 -238.154 -149.516 99.5861 -374.785 326.384 -286.478 446.959 -366.169 PRESSAVG: 39124000 23.739 -69.1826 10.6891 -69.1826 -5.3458 -32.5057 10.6891 -32.5057 10.8468 GPRESSAVG: 39124000 23.3114 -69.6877 11.5915 -67.2684 -5.53015 -30.6545 8.92154 -32.8095 10.0627 TIMING: 39124000 CPU: 3971.55, 0.00932645/step Wall: 3971.55, 0.00932645/step, 28.1762 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39124000 1933.0207 10384.1062 6945.9639 105.6104 -81310.8884 593.7322 0.0000 0.0000 24367.7665 -36980.6886 309.6687 -61348.4550 -36799.5095 311.7115 -275.0092 -280.8714 350819.0558 9.7467 9.2813 LDB: ============= START OF LOAD BALANCING ============== 3974.95 LDB: ============== END OF LOAD BALANCING =============== 3974.95 LDB: =============== DONE WITH MIGRATION ================ 3974.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3975.33 LDB: Largest compute 282 load 0.041269 is 12.5% of average load 0.329112 LDB: Average compute 0.011252 is 3.4% of average load 0.329112 LDB: TIME 3975.33 LOAD: AVG 0.329112 MAX 0.359512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3975.33 LOAD: AVG 0.329112 MAX 0.359512 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3975.34 LOAD: AVG 0.329112 MAX 0.346992 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3975.34 LDB: =============== DONE WITH MIGRATION ================ 3975.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39124500 43.3871 129.643 136.908 129.643 313.331 200.368 136.908 200.368 253.945 GPRESSURE: 39124500 96.9824 127.65 198.639 277.422 254.074 67.2363 278.893 177.517 305.266 PRESSAVG: 39124500 -12.6315 -26.1118 -47.2075 -26.1118 5.54392 16.6769 -47.2075 16.6769 -16.3835 GPRESSAVG: 39124500 -12.5661 -25.1766 -48.5119 -26.0985 6.17187 16.1232 -45.8405 16.8352 -16.1166 TIMING: 39124500 CPU: 3976.21, 0.00932195/step Wall: 3976.21, 0.00932195/step, 28.1613 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39124500 1870.7760 10477.3884 6936.7443 93.4420 -81246.2435 515.9438 0.0000 0.0000 24430.6392 -36921.3097 310.4677 -61351.9490 -36751.2295 310.2162 203.5543 218.7743 349910.0779 -7.8237 -7.5036 WRITING COORDINATES TO DCD FILE AT STEP 39125000 WRITING COORDINATES TO RESTART FILE AT STEP 39125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39125000 162.155 -202.854 -43.1698 -202.854 18.6099 148.418 -43.1698 148.418 -544.613 GPRESSURE: 39125000 205.89 -252.905 28.3464 -140.386 -18.3662 136.977 140.188 -5.43405 -581.187 PRESSAVG: 39125000 22.6091 55.0514 -55.4019 55.0514 -7.9177 -24.9879 -55.4019 -24.9879 -4.75023 GPRESSAVG: 39125000 22.4554 56.2153 -56.056 51.6204 -8.06317 -23.775 -56.6177 -23.8743 -3.4647 TIMING: 39125000 CPU: 3980.87, 0.0093131/step Wall: 3980.87, 0.0093131/step, 28.1333 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39125000 1903.0678 10507.1000 6878.3930 93.3360 -81362.7787 552.5825 0.0000 0.0000 24415.5955 -37012.7037 310.2766 -61428.2993 -36835.0311 310.8068 -121.2825 -131.2209 349160.2806 3.3137 3.6425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39125000 PRESSURE: 39125500 284.72 -136.746 -146.587 -136.746 116.14 115.44 -146.587 115.44 -384.345 GPRESSURE: 39125500 288.436 -219.645 -66.2571 -61.6342 -5.32548 142.506 -175.724 199.722 -196.329 PRESSAVG: 39125500 31.8719 8.87308 55.4812 8.87308 -1.9721 8.00744 55.4812 8.00744 8.86834 GPRESSAVG: 39125500 31.3141 6.40222 54.9335 8.25836 -2.71842 5.25294 56.5423 9.00045 8.71201 TIMING: 39125500 CPU: 3985.56, 0.00938497/step Wall: 3985.56, 0.00938497/step, 28.3491 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39125500 1920.3899 10481.8137 6928.5852 104.1718 -81438.3807 554.6766 0.0000 0.0000 24460.7315 -36988.0120 310.8502 -61448.7435 -36799.9226 311.1923 5.5048 28.9270 349753.9297 12.9227 12.4359 LDB: ============= START OF LOAD BALANCING ============== 3989.9 LDB: ============== END OF LOAD BALANCING =============== 3989.9 LDB: =============== DONE WITH MIGRATION ================ 3989.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3990.29 LDB: Largest compute 1972 load 0.040428 is 12.3% of average load 0.329695 LDB: Average compute 0.011245 is 3.4% of average load 0.329695 LDB: TIME 3990.29 LOAD: AVG 0.329695 MAX 0.359166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 3990.29 LOAD: AVG 0.329695 MAX 0.359166 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 3990.29 LOAD: AVG 0.329695 MAX 0.347518 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 3990.3 LDB: =============== DONE WITH MIGRATION ================ 3990.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39126000 227.486 -54.2902 -196.289 -54.2902 99.403 73.9422 -196.289 73.9422 208.435 GPRESSURE: 39126000 276.655 69.3602 -230.977 -153.673 154.248 7.79959 -39.3491 -47.4427 100.467 PRESSAVG: 39126000 -26.7375 -28.9365 -18.0444 -28.9365 64.8611 -28.2089 -18.0444 -28.2089 7.00763 GPRESSAVG: 39126000 -26.159 -28.2103 -18.3068 -27.925 66.278 -29.4875 -18.6267 -27.0076 4.90363 TIMING: 39126000 CPU: 3990.26, 0.00939151/step Wall: 3990.26, 0.00939151/step, 28.3676 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39126000 1878.8847 10428.5581 6898.7237 87.4432 -81441.2581 588.0665 0.0000 0.0000 24551.2480 -37008.3338 312.0005 -61559.5818 -36832.8605 311.4315 178.4412 177.1231 350692.6187 15.0437 15.0075 PRESSURE: 39126500 293.811 -136.549 14.6821 -136.549 250.979 203.525 14.6821 203.525 719.181 GPRESSURE: 39126500 181.93 -135.712 16.6876 -63.4697 358.24 167.867 261.787 73.2383 777.06 PRESSAVG: 39126500 -1.61007 -7.92999 -6.97905 -7.92999 -15.2538 26.6249 -6.97905 26.6249 -5.18074 GPRESSAVG: 39126500 -3.198 -8.82636 -5.51165 -7.96035 -14.4738 26.5739 -5.15086 26.2857 -4.58926 TIMING: 39126500 CPU: 3994.93, 0.00933768/step Wall: 3994.93, 0.00933768/step, 28.2037 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39126500 1857.1940 10547.9847 6890.3092 98.6879 -81735.1916 634.5915 0.0000 0.0000 24338.0368 -37368.3875 309.2909 -61706.4243 -37181.5089 310.1245 421.3238 439.0766 349279.4408 -7.3482 -7.4203 PRESSURE: 39127000 -423.08 84.2571 -88.8565 84.2571 -359.046 -186.449 -88.8565 -186.449 365.493 GPRESSURE: 39127000 -369.055 86.0174 -61.8617 59.2867 -287.509 -80.206 99.5905 -170.735 285.12 PRESSAVG: 39127000 18.4333 18.0934 -104.139 18.0934 32.6505 56.1357 -104.139 56.1357 11.0917 GPRESSAVG: 39127000 17.9643 20.3867 -107.089 13.5358 31.5828 54.6394 -103.025 57.7335 12.4263 TIMING: 39127000 CPU: 3999.61, 0.00937574/step Wall: 3999.61, 0.00937574/step, 28.3173 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39127000 1925.8316 10461.3052 6909.2674 92.2068 -81641.1587 650.9831 0.0000 0.0000 24484.7974 -37116.7674 311.1560 -61601.5647 -36942.5364 310.0003 -138.8775 -123.8148 348410.4311 20.7251 20.6578 LDB: ============= START OF LOAD BALANCING ============== 4004.9 LDB: ============== END OF LOAD BALANCING =============== 4004.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4004.9 LDB: ============= START OF LOAD BALANCING ============== 4005.28 LDB: Largest compute 3020 load 0.042435 is 12.8% of average load 0.331058 LDB: Average compute 0.011332 is 3.4% of average load 0.331058 LDB: TIME 4005.28 LOAD: AVG 0.331058 MAX 0.365365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4005.29 LOAD: AVG 0.331058 MAX 0.365365 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4005.29 LOAD: AVG 0.331058 MAX 0.34884 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4005.29 LDB: =============== DONE WITH MIGRATION ================ 4005.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39127500 218.336 -16.367 17.662 -16.367 81.8519 -325.414 17.662 -325.414 43.2335 GPRESSURE: 39127500 151.996 6.62143 143.468 -79.0246 53.6672 -398.203 46.5474 -208.261 187.933 PRESSAVG: 39127500 7.94693 37.6009 -77.7302 37.6009 -2.46373 36.9151 -77.7302 36.9151 -16.3549 GPRESSAVG: 39127500 8.63899 38.4141 -77.4613 37.0266 -1.796 38.8951 -77.6407 33.6445 -17.7324 TIMING: 39127500 CPU: 4004.33, 0.00942373/step Wall: 4004.33, 0.00942373/step, 28.461 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39127500 1899.6420 10549.6834 6902.4497 86.6631 -81307.9363 348.3542 0.0000 0.0000 24625.8932 -36895.2507 312.9491 -61521.1439 -36714.3022 311.0274 114.4737 131.1986 349850.6089 -3.6239 -3.6298 PRESSURE: 39128000 -202.932 288.885 -312.915 288.885 -370.847 -246.176 -312.915 -246.176 -43.3071 GPRESSURE: 39128000 -134.003 170.998 -341.352 284.17 -312.364 -241.587 -403.541 -146.735 -37.2227 PRESSAVG: 39128000 -23.7035 -27.948 -27.2804 -27.948 34.7007 10.8081 -27.2804 10.8081 -20.7976 GPRESSAVG: 39128000 -23.2708 -26.9079 -29.2621 -29.2295 32.916 10.6129 -26.864 12.416 -22.8234 TIMING: 39128000 CPU: 4009.01, 0.00936375/step Wall: 4009.01, 0.00936375/step, 28.2785 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39128000 1939.4129 10352.4504 6866.6914 87.9833 -81420.7286 454.5446 0.0000 0.0000 24413.7877 -37305.8583 310.2536 -61719.6461 -37124.9681 310.3917 -205.6953 -161.1968 349231.2405 -3.2668 -4.3927 PRESSURE: 39128500 314.818 -177.814 168.603 -177.814 -210.033 208.035 168.603 208.035 -250.218 GPRESSURE: 39128500 348.225 -223.162 199.045 -181.322 -164.62 238.41 109.798 285.071 -306.512 PRESSAVG: 39128500 14.2649 37.8148 -33.5179 37.8148 -28.1219 -1.35602 -33.5179 -1.35602 -9.05559 GPRESSAVG: 39128500 14.7873 35.8284 -34.4079 38.4416 -28.3614 -0.3749 -33.0822 0.609277 -8.04333 TIMING: 39128500 CPU: 4013.67, 0.00933325/step Wall: 4013.67, 0.00933325/step, 28.1851 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39128500 1984.7409 10404.3071 6866.1306 102.9070 -81832.4412 879.2279 0.0000 0.0000 24339.6410 -37255.4867 309.3113 -61595.1276 -37075.6736 309.4670 -48.4773 -40.9691 349797.4730 -7.6375 -7.2058 LDB: ============= START OF LOAD BALANCING ============== 4019.86 LDB: ============== END OF LOAD BALANCING =============== 4019.86 LDB: =============== DONE WITH MIGRATION ================ 4019.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4020.24 LDB: Largest compute 3083 load 0.043973 is 13.3% of average load 0.330773 LDB: Average compute 0.011270 is 3.4% of average load 0.330773 LDB: TIME 4020.24 LOAD: AVG 0.330773 MAX 0.359853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4020.24 LOAD: AVG 0.330773 MAX 0.359853 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4020.25 LOAD: AVG 0.330773 MAX 0.348697 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4020.25 LDB: =============== DONE WITH MIGRATION ================ 4020.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 39129000 191.232 -17.0901 -307.687 -17.0901 275.32 -141.189 -307.687 -141.189 60.2415 GPRESSURE: 39129000 191.759 23.3552 -413.456 211.057 163.658 32.8525 -289.194 -203.809 194.652 PRESSAVG: 39129000 75.4285 -99.3205 -54.5044 -99.3205 -19.441 48.0922 -54.5044 48.0922 9.2056 GPRESSAVG: 39129000 75.5616 -100.362 -55.1117 -99.2013 -21.2069 46.7246 -55.4892 48.9389 9.72276 TIMING: 39129000 CPU: 4018.35, 0.00934251/step Wall: 4018.35, 0.00934251/step, 28.2118 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39129000 1873.8597 10495.4213 6961.9888 89.7829 -81233.1815 393.0491 0.0000 0.0000 24318.7704 -37100.3093 309.0461 -61419.0797 -36933.9359 311.1985 175.5979 183.3560 349710.6664 21.7310 21.3591 PRESSURE: 39129500 -31.3742 -100.417 -151.442 -100.417 266.785 168.695 -151.442 168.695 211.264 GPRESSURE: 39129500 165.177 88.895 -33.6667 -72.0547 152.583 83.3593 -190.243 125.553 214.594 PRESSAVG: 39129500 66.1162 -45.9801 -12.1709 -45.9801 -67.3788 -13.687 -12.1709 -13.687 1.2761 GPRESSAVG: 39129500 66.1838 -44.3944 -12.5717 -46.6209 -68.4131 -13.3392 -10.7518 -14.6428 0.206147 TIMING: 39129500 CPU: 4023, 0.00931526/step Wall: 4023, 0.00931526/step, 28.1282 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39129500 1886.2341 10354.1349 6919.2525 96.6503 -81259.0804 571.9473 0.0000 0.0000 24376.3725 -37054.4889 309.7781 -61430.8614 -36872.7329 310.3178 148.8917 177.4515 350593.5378 0.0045 -0.6744 WRITING COORDINATES TO DCD FILE AT STEP 39130000 WRITING COORDINATES TO RESTART FILE AT STEP 39130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39130000 -48.0393 -63.3751 -17.2539 -63.3751 526.181 -242.074 -17.2539 -242.074 3.21319 GPRESSURE: 39130000 85.1935 23.9763 59.0912 -132.73 507.802 -347.282 -180.535 -63.9314 -104.21 PRESSAVG: 39130000 32.3308 -40.037 -8.71219 -40.037 7.74171 -13.0521 -8.71219 -13.0521 -16.4163 GPRESSAVG: 39130000 31.6056 -41.1864 -7.49471 -38.9998 7.70882 -14.5166 -8.36485 -11.9764 -16.1551 TIMING: 39130000 CPU: 4027.7, 0.00938541/step Wall: 4027.7, 0.00938541/step, 28.3387 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39130000 1856.6071 10400.3669 6881.5833 83.5498 -81455.7627 679.9125 0.0000 0.0000 24530.9469 -37022.7962 311.7425 -61553.7431 -36839.5252 310.1653 160.4516 162.9285 350439.6408 7.8854 7.7198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39130000 PRESSURE: 39130500 89.7531 28.5768 127.671 28.5768 111.718 -481.083 127.671 -481.083 -27.1036 GPRESSURE: 39130500 44.4135 129.42 118.961 -126.922 165.667 -434.88 220.787 -411.293 -5.42832 PRESSAVG: 39130500 8.19235 -103.72 32.6166 -103.72 -25.2166 14.6762 32.6166 14.6762 8.17472 GPRESSAVG: 39130500 6.66522 -102.852 32.6333 -103.05 -26.0893 14.4175 33.5525 13.3265 8.572 TIMING: 39130500 CPU: 4032.35, 0.00930762/step Wall: 4032.35, 0.00930762/step, 28.1025 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39130500 1917.0576 10364.7820 6932.1677 99.7238 -81424.4620 737.3250 0.0000 0.0000 24429.4809 -36943.9250 310.4530 -61373.4060 -36768.6460 310.8887 58.1226 68.2175 350497.5392 -2.9499 -3.6174 LDB: ============= START OF LOAD BALANCING ============== 4034.81 LDB: ============== END OF LOAD BALANCING =============== 4034.81 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4034.82 LDB: ============= START OF LOAD BALANCING ============== 4035.19 LDB: Largest compute 3083 load 0.041911 is 12.7% of average load 0.329520 LDB: Average compute 0.011262 is 3.4% of average load 0.329520 LDB: TIME 4035.2 LOAD: AVG 0.32952 MAX 0.36198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4035.2 LOAD: AVG 0.32952 MAX 0.36198 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4035.2 LOAD: AVG 0.32952 MAX 0.347338 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4035.2 LDB: =============== DONE WITH MIGRATION ================ 4035.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 39131000 -187.01 -165.325 170.235 -165.325 -124.12 -126.616 170.235 -126.616 94.7095 GPRESSURE: 39131000 -291.661 -222.486 150.194 -165.615 25.3745 -11.2406 226.578 -207.374 150.882 PRESSAVG: 39131000 81.137 -54.7372 -19.4765 -54.7372 18.9425 -9.76379 -19.4765 -9.76379 7.74518 GPRESSAVG: 39131000 81.721 -53.9582 -20.3758 -55.3075 18.2346 -8.82239 -20.1407 -9.54623 7.75097 TIMING: 39131000 CPU: 4037.02, 0.00933623/step Wall: 4037.02, 0.00933623/step, 28.1876 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39131000 1946.7624 10486.7318 6908.4225 92.6185 -81137.5986 461.6644 0.0000 0.0000 24462.8519 -36778.5470 310.8771 -61241.3989 -36597.5927 312.3965 -72.1403 -38.4683 351193.6668 35.9416 35.9022 PRESSURE: 39131500 -286.807 -90.0695 -232.137 -90.0695 93.5513 -182.106 -232.137 -182.106 -166.226 GPRESSURE: 39131500 -280.759 -131.382 -392.776 -156.57 95.3371 -174.971 -145.917 -7.76437 -102.542 PRESSAVG: 39131500 4.30104 -14.7071 -4.21091 -14.7071 7.25752 -0.257991 -4.21091 -0.25799 -10.5663 GPRESSAVG: 39131500 3.94009 -15.7646 -5.58362 -13.263 8.62733 -0.785607 -6.35509 -0.0314103 -9.31079 TIMING: 39131500 CPU: 4041.67, 0.00929714/step Wall: 4041.67, 0.00929714/step, 28.0683 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39131500 1908.0133 10396.4364 6915.4561 91.9531 -81541.3540 719.1657 0.0000 0.0000 24461.4620 -37048.8673 310.8594 -61510.3293 -36865.2149 311.1700 -119.8271 -95.9878 350723.1038 0.3307 1.0855 PRESSURE: 39132000 -173.415 76.1219 78.1021 76.1219 364.439 129.313 78.1021 129.313 -230.27 GPRESSURE: 39132000 -112.712 53.6548 3.85262 135.741 388.852 53.6494 -5.78834 110.219 -192.819 PRESSAVG: 39132000 87.9888 33.5209 -10.8962 33.5209 -79.0614 -30.7335 -10.8962 -30.7335 -7.77113 GPRESSAVG: 39132000 86.5617 33.3561 -10.3252 33.9331 -78.6522 -31.3659 -10.6272 -31.776 -9.25138 TIMING: 39132000 CPU: 4046.36, 0.00937626/step Wall: 4046.36, 0.00937626/step, 28.3059 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39132000 1908.1628 10349.3231 6885.3308 79.9883 -81968.2510 804.5074 0.0000 0.0000 24401.1056 -37539.8328 310.0924 -61940.9385 -37346.1696 310.5079 -13.0821 27.7740 349280.6688 0.3854 -0.4473 LDB: ============= START OF LOAD BALANCING ============== 4049.75 LDB: ============== END OF LOAD BALANCING =============== 4049.75 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4049.75 LDB: ============= START OF LOAD BALANCING ============== 4050.13 LDB: Largest compute 1140 load 0.040883 is 12.4% of average load 0.330369 LDB: Average compute 0.011254 is 3.4% of average load 0.330369 LDB: TIME 4050.13 LOAD: AVG 0.330369 MAX 0.357407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4050.13 LOAD: AVG 0.330369 MAX 0.357407 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4050.14 LOAD: AVG 0.330369 MAX 0.348259 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4050.14 LDB: =============== DONE WITH MIGRATION ================ 4050.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 39132500 -186.108 223.692 -218.759 223.692 -504.251 403.163 -218.759 403.163 -602.303 GPRESSURE: 39132500 -222.171 179.958 -412.212 208.299 -481.186 391.869 -136.414 308.819 -545.652 PRESSAVG: 39132500 3.73246 -12.7032 -27.4131 -12.7032 -46.0728 -29.7788 -27.4131 -29.7788 4.17028 GPRESSAVG: 39132500 1.763 -15.1966 -29.1312 -15.8378 -45.6761 -29.412 -26.4679 -30.2574 3.50224 TIMING: 39132500 CPU: 4051.03, 0.00935296/step Wall: 4051.03, 0.00935296/step, 28.2343 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39132500 1904.8317 10416.6804 6935.2562 92.4931 -81436.9104 381.2101 0.0000 0.0000 24348.1510 -37358.2879 309.4195 -61706.4390 -37185.2433 309.5295 -430.8875 -416.3362 348883.4079 -12.7234 -13.4703 PRESSURE: 39133000 269.243 30.5438 103.653 30.5438 58.861 -389.885 103.653 -389.885 242.685 GPRESSURE: 39133000 417.115 76.3407 119.306 92.6422 27.4968 -468.597 197.026 -246.521 143.51 PRESSAVG: 39133000 35.578 -22.7995 7.67415 -22.7995 -40.1422 -28.145 7.67415 -28.145 28.4395 GPRESSAVG: 39133000 37.5623 -21.9288 6.16628 -22.5473 -40.7862 -27.6211 7.43657 -28.5138 28.4373 TIMING: 39133000 CPU: 4055.72, 0.00938542/step Wall: 4055.72, 0.00938542/step, 28.3309 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39133000 1865.3357 10439.2501 6869.9499 90.0708 -81708.0180 633.6428 0.0000 0.0000 24574.0865 -37235.6822 312.2907 -61809.7687 -37051.1518 310.5381 190.2632 196.0405 350340.1036 7.9585 8.4045 PRESSURE: 39133500 523.879 -134.988 -109.098 -134.988 -327.29 116.913 -109.098 116.913 -27.0228 GPRESSURE: 39133500 454.92 -123.837 -5.53647 -82.4885 -213.778 207.486 -209.397 -26.933 -4.97352 PRESSAVG: 39133500 10.3395 -15.3922 32.8689 -15.3922 -12.4723 -23.2263 32.8689 -23.2263 8.19786 GPRESSAVG: 39133500 9.88056 -15.2162 32.5805 -14.6041 -12.9088 -25.7797 33.1809 -22.9596 7.37715 TIMING: 39133500 CPU: 4060.44, 0.00942752/step Wall: 4060.44, 0.00942752/step, 28.4567 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39133500 1869.1447 10505.4404 6904.8097 85.4185 -81155.8219 388.5969 0.0000 0.0000 24517.7912 -36884.6205 311.5753 -61402.4117 -36705.3675 311.1458 56.5223 78.7229 348671.0283 2.0217 1.4496 LDB: ============= START OF LOAD BALANCING ============== 4064.8 LDB: ============== END OF LOAD BALANCING =============== 4064.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4064.8 LDB: ============= START OF LOAD BALANCING ============== 4065.18 LDB: Largest compute 1140 load 0.041645 is 12.6% of average load 0.330335 LDB: Average compute 0.011253 is 3.4% of average load 0.330335 LDB: TIME 4065.18 LOAD: AVG 0.330335 MAX 0.357992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4065.18 LOAD: AVG 0.330335 MAX 0.357992 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4065.19 LOAD: AVG 0.330335 MAX 0.348234 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4065.19 LDB: =============== DONE WITH MIGRATION ================ 4065.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 39134000 -1084.75 158.945 456.244 158.945 81.5902 132.687 456.244 132.687 -94.129 GPRESSURE: 39134000 -899.866 145.624 448.457 95.4948 71.8444 49.9758 335.515 206.886 -179.664 PRESSAVG: 39134000 8.06507 2.41403 21.4303 2.41403 -2.12806 12.7153 21.4303 12.7153 0.178914 GPRESSAVG: 39134000 8.38594 1.44948 20.3381 0.77432 -2.11725 13.4895 21.5038 12.4831 0.871509 TIMING: 39134000 CPU: 4065.18, 0.00947406/step Wall: 4065.18, 0.00947406/step, 28.5959 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39134000 1977.2906 10296.1848 6880.6610 89.6548 -80907.0942 256.7058 0.0000 0.0000 24464.1565 -36942.4408 310.8937 -61406.5972 -36759.8469 310.7722 -365.7620 -335.8953 350310.3297 2.0386 2.3801 PRESSURE: 39134500 303.316 60.9412 -55.0256 60.9412 -135.383 181.47 -55.0256 181.47 302.297 GPRESSURE: 39134500 288.214 13.3158 -161.44 -143.068 -77.772 250.615 -89.387 244.59 320.218 PRESSAVG: 39134500 -57.0232 -0.247034 87.8981 -0.247034 -24.4669 -14.4938 87.8981 -14.4938 -12.3909 GPRESSAVG: 39134500 -57.6745 -2.21673 90.3761 -0.710054 -21.5188 -14.3638 87.7008 -15.268 -13.8391 TIMING: 39134500 CPU: 4069.89, 0.0094369/step Wall: 4069.89, 0.0094369/step, 28.4824 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39134500 1916.5526 10561.6111 6873.7323 93.4282 -81443.9234 513.7645 0.0000 0.0000 24393.5500 -37091.2848 309.9964 -61484.8347 -36918.3231 310.6477 156.7434 176.8865 348786.2549 -31.2936 -31.0108 WRITING COORDINATES TO DCD FILE AT STEP 39135000 WRITING COORDINATES TO RESTART FILE AT STEP 39135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39135000 -164.49 -57.7052 -134.649 -57.7052 -490.368 -7.6853 -134.649 -7.6853 142.84 GPRESSURE: 39135000 -197.111 38.1423 -117.763 -167.766 -433.104 76.9124 -145.039 -336.342 215.563 PRESSAVG: 39135000 18.1394 -14.5804 13.2671 -14.5804 32.9271 -25.3675 13.2671 -25.3675 -28.9264 GPRESSAVG: 39135000 19.7263 -13.0555 11.8651 -12.7384 32.2267 -24.5416 14.7414 -24.3902 -29.0687 TIMING: 39135000 CPU: 4074.6, 0.00941196/step Wall: 4074.6, 0.00941196/step, 28.4058 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39135000 1895.3138 10469.9747 6861.8502 83.5917 -81612.7118 613.5535 0.0000 0.0000 24562.0401 -37126.3878 312.1376 -61688.4279 -36940.8534 310.8618 -170.6729 -138.2173 350591.4240 7.3801 7.6281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39135000 WRITING VELOCITIES TO RESTART FILE AT STEP 39135000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4079.89 LDB: ============== END OF LOAD BALANCING =============== 4079.89 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4079.89 LDB: ============= START OF LOAD BALANCING ============== 4080.27 LDB: Largest compute 166 load 0.041397 is 12.6% of average load 0.329756 LDB: Average compute 0.011295 is 3.4% of average load 0.329756 LDB: TIME 4080.27 LOAD: AVG 0.329756 MAX 0.357854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4080.27 LOAD: AVG 0.329756 MAX 0.357854 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4080.28 LOAD: AVG 0.329756 MAX 0.34743 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4080.28 LDB: =============== DONE WITH MIGRATION ================ 4080.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 39135500 -132.327 102.205 -131.065 102.205 -509.144 -84.0577 -131.065 -84.0577 -393.731 GPRESSURE: 39135500 -177.759 215.994 -261.191 243.718 -564.719 -91.1154 -218.741 -49.1985 -249.48 PRESSAVG: 39135500 -42.0165 40.0469 -0.349 40.0469 61.5946 35.6077 -0.349 35.6077 18.3677 GPRESSAVG: 39135500 -42.9598 39.903 -2.53119 39.0813 62.1194 34.4898 -0.989823 34.2241 18.9246 TIMING: 39135500 CPU: 4079.31, 0.009426/step Wall: 4079.31, 0.009426/step, 28.4469 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39135500 1941.0562 10381.1195 6881.4531 98.5473 -81494.2755 457.1575 0.0000 0.0000 24505.1548 -37229.7870 311.4147 -61734.9418 -37050.1951 310.0636 -345.0673 -330.6525 348970.8690 12.6486 12.6947 PRESSURE: 39136000 -67.5128 -99.3897 -321.903 -99.3897 184.925 -135.893 -321.903 -135.893 -313.337 GPRESSURE: 39136000 30.9169 -137.899 -159.396 -84.0146 143.928 -134.21 -55.5721 -159.553 -344.254 PRESSAVG: 39136000 -14.3409 8.8447 5.8188 8.8447 -13.3517 33.4607 5.8188 33.4607 16.5735 GPRESSAVG: 39136000 -13.6002 10.7894 7.40426 10.7468 -12.7563 34.1318 7.44676 31.0857 16.0044 TIMING: 39136000 CPU: 4083.97, 0.00931894/step Wall: 4083.97, 0.00931894/step, 28.1225 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39136000 1924.3145 10377.0192 6931.7352 90.7738 -81135.6838 394.4608 0.0000 0.0000 24163.0767 -37254.3035 307.0675 -61417.3802 -37073.5549 309.9319 -65.3080 -56.4696 349571.6334 -3.7063 -3.4507 PRESSURE: 39136500 169.419 -182.089 6.33541 -182.089 408.563 -26.9773 6.33541 -26.9773 213.153 GPRESSURE: 39136500 220.049 -160.917 -8.67728 -260.627 425.931 -182.919 78.816 109.53 200.781 PRESSAVG: 39136500 -35.3827 79.0116 25.2864 79.0116 33.7285 8.92227 25.2864 8.92227 13.2294 GPRESSAVG: 39136500 -35.8953 78.1706 26.0544 77.5294 35.6605 8.77593 25.6013 7.93098 13.2259 TIMING: 39136500 CPU: 4088.64, 0.00932806/step Wall: 4088.64, 0.00932806/step, 28.1487 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39136500 1855.6845 10378.1956 6894.0346 88.4490 -81649.7553 656.5333 0.0000 0.0000 24166.3355 -37610.5228 307.1089 -61776.8583 -37438.5288 307.9338 263.7116 282.2537 349435.7312 3.8584 4.3304 LDB: ============= START OF LOAD BALANCING ============== 4094.83 LDB: ============== END OF LOAD BALANCING =============== 4094.83 LDB: =============== DONE WITH MIGRATION ================ 4094.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4095.21 LDB: Largest compute 3083 load 0.043696 is 13.2% of average load 0.330093 LDB: Average compute 0.011269 is 3.4% of average load 0.330093 LDB: TIME 4095.21 LOAD: AVG 0.330093 MAX 0.355598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4095.22 LOAD: AVG 0.330093 MAX 0.355598 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4095.22 LOAD: AVG 0.330093 MAX 0.347947 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4095.22 LDB: =============== DONE WITH MIGRATION ================ 4095.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 39137000 196.57 29.6538 -66.18 29.6538 19.6545 109.08 -66.18 109.08 -139.445 GPRESSURE: 39137000 195.647 42.9401 -159.763 -21.9228 47.1514 214.982 -136.976 83.2789 -126.606 PRESSAVG: 39137000 1.41558 83.65 4.35205 83.65 39.9494 12.8366 4.35205 12.8366 7.7698 GPRESSAVG: 39137000 1.47417 84.4982 4.85589 83.4392 39.0833 12.4219 6.64267 14.4161 9.12088 TIMING: 39137000 CPU: 4093.32, 0.0093702/step Wall: 4093.32, 0.0093702/step, 28.2746 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39137000 1892.2094 10417.2204 6865.9865 87.4030 -81375.5635 530.8145 0.0000 0.0000 24215.4538 -37366.4758 307.7331 -61581.9296 -37203.3650 308.6107 25.5930 38.7308 349434.0459 16.3782 16.5594 PRESSURE: 39137500 393.564 156.813 140.285 156.813 430.697 -275.902 140.285 -275.902 421.487 GPRESSURE: 39137500 398.15 -1.00214 173.152 210.639 364.233 -260.692 254.673 -245.091 465.703 PRESSAVG: 39137500 -3.31415 51.352 16.3982 51.352 12.3094 -10.9358 16.3982 -10.9358 18.9142 GPRESSAVG: 39137500 -3.84644 51.8479 17.5947 50.6097 13.7327 -10.4708 17.0693 -12.0427 17.5961 TIMING: 39137500 CPU: 4097.97, 0.00930115/step Wall: 4097.97, 0.00930115/step, 28.0649 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39137500 1895.4784 10431.6101 6895.7799 80.8331 -81361.7658 497.3982 0.0000 0.0000 24247.1916 -37313.4745 308.1365 -61560.6660 -37129.4374 309.1518 415.2492 409.3620 350028.3040 9.3031 9.1608 PRESSURE: 39138000 534.197 -144.336 33.329 -144.336 -12.1966 -90.957 33.329 -90.957 -143.184 GPRESSURE: 39138000 480.698 -150.452 100.626 -96.3948 -70.0286 -34.0884 5.08745 -57.3295 -13.01 PRESSAVG: 39138000 63.8627 75.056 -16.6216 75.056 -45.4399 14.0111 -16.6216 14.0111 4.15263 GPRESSAVG: 39138000 63.8108 73.6983 -17.3878 75.6571 -46.8974 14.3389 -17.6407 14.7846 5.16223 TIMING: 39138000 CPU: 4102.62, 0.00930048/step Wall: 4102.62, 0.00930048/step, 28.0616 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39138000 1940.5269 10430.7790 6892.8841 82.2940 -81499.8865 678.7269 0.0000 0.0000 24393.4241 -37081.2516 309.9948 -61474.6757 -36906.7256 309.8595 126.2721 132.5532 348867.5822 7.5251 7.3585 PRESSURE: 39138500 -383.869 254.123 57.8168 254.123 -227.508 -125.088 57.8168 -125.088 -623.328 GPRESSURE: 39138500 -439.193 410.319 160.311 192.277 -165.586 -3.4312 -34.2552 62.6944 -522.225 PRESSAVG: 39138500 -14.1882 39.8778 39.8164 39.8778 -19.5532 -44.4835 39.8164 -44.4835 -8.97302 GPRESSAVG: 39138500 -13.6685 38.8299 39.6556 38.8758 -18.8383 -44.8149 41.863 -42.9158 -10.9355 TIMING: 39138500 CPU: 4107.28, 0.00930697/step Wall: 4107.28, 0.00930697/step, 28.0799 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39138500 1902.0744 10267.4255 6882.2587 100.7067 -81732.2369 614.3183 0.0000 0.0000 24490.6161 -37474.8370 311.2299 -61965.4531 -37299.0814 309.4572 -411.5687 -375.6682 349184.0580 -14.2381 -14.4808 LDB: ============= START OF LOAD BALANCING ============== 4109.74 LDB: ============== END OF LOAD BALANCING =============== 4109.74 LDB: =============== DONE WITH MIGRATION ================ 4109.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4110.11 LDB: Largest compute 3083 load 0.043965 is 13.3% of average load 0.330257 LDB: Average compute 0.011301 is 3.4% of average load 0.330257 LDB: TIME 4110.12 LOAD: AVG 0.330257 MAX 0.354899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4110.12 LOAD: AVG 0.330257 MAX 0.354899 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4110.12 LOAD: AVG 0.330257 MAX 0.347888 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4110.12 LDB: =============== DONE WITH MIGRATION ================ 4110.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 39139000 134.167 473.315 -326.524 473.315 22.2642 132.835 -326.524 132.835 36.9129 GPRESSURE: 39139000 134.535 296.738 -346.325 395.16 103.012 188.283 -318.645 134.909 31.2007 PRESSAVG: 39139000 23.6278 -17.1754 -8.88225 -17.1754 -36.4094 -0.524968 -8.88225 -0.524968 -1.53137 GPRESSAVG: 39139000 25.8697 -14.4726 -10.3894 -18.8387 -37.9196 -0.182177 -7.82257 -1.79513 -1.64405 TIMING: 39139000 CPU: 4111.94, 0.00933357/step Wall: 4111.94, 0.00933357/step, 28.1589 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39139000 1931.4634 10443.4582 6896.1056 95.6753 -81894.8898 818.6870 0.0000 0.0000 24441.8504 -37267.6499 310.6102 -61709.5003 -37095.2525 309.4516 64.4480 89.5826 350327.1794 -4.7710 -4.5647 PRESSURE: 39139500 -124.82 120.442 22.2117 120.442 165.987 -358.093 22.2117 -358.093 9.00258 GPRESSURE: 39139500 -48.8071 57.2502 138.211 74.0291 20.2332 -370.994 -90.2546 -433.022 121.378 PRESSAVG: 39139500 97.2274 65.7252 21.41 65.7252 9.2321 -14.6294 21.41 -14.6294 14.2728 GPRESSAVG: 39139500 96.7339 64.3201 22.3852 66.7103 8.03617 -14.7626 21.595 -13.6027 13.9731 TIMING: 39139500 CPU: 4116.6, 0.00931074/step Wall: 4116.6, 0.00931074/step, 28.0887 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39139500 1936.3699 10514.2617 6861.5581 93.6931 -81563.2715 539.6328 0.0000 0.0000 24467.0049 -37150.7510 310.9299 -61617.7560 -36973.6974 310.5553 16.7229 30.9347 349052.1744 40.2441 39.5810 WRITING COORDINATES TO DCD FILE AT STEP 39140000 WRITING COORDINATES TO RESTART FILE AT STEP 39140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39140000 271.27 -5.06109 -422.297 -5.06109 -19.2901 32.3662 -422.297 32.3662 -26.0557 GPRESSURE: 39140000 107.555 31.7026 -508.796 -199.269 24.3353 137.425 -109.034 33.1468 151.843 PRESSAVG: 39140000 3.01698 2.67515 78.0277 2.67515 -12.8815 -3.4901 78.0277 -3.4901 -2.83074 GPRESSAVG: 39140000 1.2913 4.49329 77.8749 2.48201 -12.7816 -2.94949 79.3927 -5.19647 -2.54461 TIMING: 39140000 CPU: 4121.27, 0.00935482/step Wall: 4121.27, 0.00935482/step, 28.2204 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39140000 1908.5653 10439.4275 6883.3316 90.2725 -81642.4581 548.7016 0.0000 0.0000 24437.6077 -37334.5519 310.5563 -61772.1596 -37160.7698 310.2977 75.3082 94.5779 349550.0173 -4.2318 -4.6783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39140000 LDB: ============= START OF LOAD BALANCING ============== 4124.67 LDB: ============== END OF LOAD BALANCING =============== 4124.67 LDB: =============== DONE WITH MIGRATION ================ 4124.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4125.04 LDB: Largest compute 1338 load 0.041233 is 12.6% of average load 0.328376 LDB: Average compute 0.011262 is 3.4% of average load 0.328376 LDB: TIME 4125.05 LOAD: AVG 0.328376 MAX 0.355395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4125.05 LOAD: AVG 0.328376 MAX 0.355395 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4125.05 LOAD: AVG 0.328376 MAX 0.346225 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4125.05 LDB: =============== DONE WITH MIGRATION ================ 4125.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 39140500 486.832 35.8362 59.4725 35.8362 -196.372 -180.37 59.4725 -180.37 556.541 GPRESSURE: 39140500 586.333 96.0428 93.4839 21.6683 -268.974 -218.88 231.908 27.8556 671.381 PRESSAVG: 39140500 107.059 18.2407 16.2548 18.2407 -28.0611 43.1721 16.2548 43.1721 -6.17346 GPRESSAVG: 39140500 107.558 17.4716 15.4766 19.1603 -28.0246 43.3861 16.1933 42.318 -5.90034 TIMING: 39140500 CPU: 4125.96, 0.00937176/step Wall: 4125.96, 0.00937176/step, 28.2702 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39140500 1818.4888 10351.6310 6881.3054 96.4308 -81642.2607 592.7616 0.0000 0.0000 24447.9854 -37453.6577 310.6882 -61901.6432 -37269.1468 308.9536 282.3337 329.5797 348703.8877 24.2747 24.5445 PRESSURE: 39141000 681.297 201.098 220.053 201.098 197.276 -266.175 220.053 -266.175 -409.071 GPRESSURE: 39141000 640.176 143.997 325.756 304.157 295.755 -234.945 203.321 -142.192 -366.847 PRESSAVG: 39141000 31.4184 -21.9772 13.2324 -21.9772 -31.4123 39.3208 13.2324 39.3208 -12.6421 GPRESSAVG: 39141000 31.6856 -21.2012 12.2228 -20.8164 -30.1332 40.3236 11.3865 39.6211 -12.3404 TIMING: 39141000 CPU: 4130.61, 0.00930614/step Wall: 4130.61, 0.00930614/step, 28.0709 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39141000 1899.7722 10490.5857 6935.7507 91.3132 -81673.7851 864.0133 0.0000 0.0000 24460.6464 -36931.7036 310.8491 -61392.3500 -36765.4105 310.1814 156.5007 189.6945 349486.2553 -4.2120 -3.5960 PRESSURE: 39141500 100.659 32.6774 -186.384 32.6774 -423.66 -184.571 -186.384 -184.571 199.976 GPRESSURE: 39141500 192.861 128.943 -172.918 82.8952 -359.18 -198.947 -406.129 -233.715 105.46 PRESSAVG: 39141500 4.7461 23.7795 1.56276 23.7795 -18.4368 -34.6641 1.56276 -34.6641 -25.1168 GPRESSAVG: 39141500 6.15454 23.9457 2.00301 23.8955 -19.2903 -33.1115 0.847825 -35.3017 -24.101 TIMING: 39141500 CPU: 4135.26, 0.00928348/step Wall: 4135.26, 0.00928348/step, 28.0013 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39141500 1872.5326 10456.2536 6919.4852 88.5471 -81322.0799 628.6142 0.0000 0.0000 24434.6608 -36921.9864 310.5188 -61356.6472 -36739.7968 311.3120 -41.0085 -20.2861 351530.8366 -12.9358 -12.4123 LDB: ============= START OF LOAD BALANCING ============== 4139.58 LDB: ============== END OF LOAD BALANCING =============== 4139.58 LDB: =============== DONE WITH MIGRATION ================ 4139.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4139.96 LDB: Largest compute 1140 load 0.042688 is 13.0% of average load 0.328175 LDB: Average compute 0.011216 is 3.4% of average load 0.328175 LDB: TIME 4139.96 LOAD: AVG 0.328175 MAX 0.356062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4139.96 LOAD: AVG 0.328175 MAX 0.356062 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4139.97 LOAD: AVG 0.328175 MAX 0.345763 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4139.97 LDB: =============== DONE WITH MIGRATION ================ 4139.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 39142000 -347.548 -379.643 -255.282 -379.643 223.474 -202.656 -255.282 -202.656 346.874 GPRESSURE: 39142000 -262.011 -164.842 -239.822 -339.461 137.221 -69.6747 -166.032 -215.233 414.702 PRESSAVG: 39142000 47.6094 -8.70381 -9.8131 -8.70381 19.2112 33.7409 -9.8131 33.7409 11.3324 GPRESSAVG: 39142000 46.4094 -9.44083 -10.9198 -8.46397 19.7637 33.7086 -8.9501 32.102 10.5597 TIMING: 39142000 CPU: 4139.92, 0.00932603/step Wall: 4139.92, 0.00932603/step, 28.1283 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39142000 1888.4891 10455.7385 6960.5469 91.3307 -81326.3375 600.6135 0.0000 0.0000 24725.5805 -36604.0382 314.2159 -61329.6187 -36424.7408 311.9315 74.2666 96.6372 349701.1395 26.0510 25.5776 PRESSURE: 39142500 536.115 67.042 -171.763 67.042 -236.894 126.424 -171.763 126.424 -94.6701 GPRESSURE: 39142500 582.232 139.182 -39.8214 134.276 -305.903 146.467 -216.128 154.149 43.6189 PRESSAVG: 39142500 -26.8666 -3.78869 47.6009 -3.78869 3.21398 44.5455 47.6009 44.5455 4.48814 GPRESSAVG: 39142500 -25.8091 -3.36463 49.8321 -2.34568 4.6193 46.0817 49.4388 46.4042 4.53861 TIMING: 39142500 CPU: 4144.57, 0.00929816/step Wall: 4144.57, 0.00929816/step, 28.043 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39142500 1864.3802 10435.8097 6882.2381 91.8003 -81343.8671 691.8009 0.0000 0.0000 24422.6999 -36955.1381 310.3668 -61377.8379 -36783.8586 311.4014 68.1837 106.6492 349300.8505 -6.3882 -5.5504 PRESSURE: 39143000 217.765 -283.406 -173.339 -283.406 -252.649 52.7902 -173.339 52.7902 257.886 GPRESSURE: 39143000 370.438 -392.137 -178.7 -209.504 -357.427 62.6585 -157.943 -90.3356 305.132 PRESSAVG: 39143000 5.41476 11.5684 -0.421394 11.5684 -23.3835 -12.06 -0.421394 -12.06 -21.2908 GPRESSAVG: 39143000 5.80808 9.77728 -2.0022 11.2265 -23.0217 -11.0146 -0.598706 -11.1647 -22.0347 TIMING: 39143000 CPU: 4149.21, 0.00927673/step Wall: 4149.21, 0.00927673/step, 27.9771 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39143000 1884.8161 10255.4574 6919.0315 95.9753 -81344.1934 616.7457 0.0000 0.0000 24363.0605 -37209.1069 309.6089 -61572.1674 -37028.4450 309.3855 74.3339 106.0475 351365.1915 -13.0865 -13.0828 LDB: ============= START OF LOAD BALANCING ============== 4154.49 LDB: ============== END OF LOAD BALANCING =============== 4154.49 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4154.5 LDB: ============= START OF LOAD BALANCING ============== 4154.87 LDB: Largest compute 1118 load 0.043207 is 13.1% of average load 0.328855 LDB: Average compute 0.011258 is 3.4% of average load 0.328855 LDB: TIME 4154.88 LOAD: AVG 0.328855 MAX 0.357089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4154.88 LOAD: AVG 0.328855 MAX 0.357089 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4154.88 LOAD: AVG 0.328855 MAX 0.346625 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4154.88 LDB: =============== DONE WITH MIGRATION ================ 4154.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 39143500 -392.437 16.4655 102.223 16.4655 11.5473 100.22 102.223 100.22 -233.567 GPRESSURE: 39143500 -220.998 42.1721 72.1601 -87.3211 -154.058 70.7957 86.3611 113.477 -179.558 PRESSAVG: 39143500 -21.8424 58.4366 -19.8899 58.4366 41.9416 -0.299266 -19.8899 -0.299266 -0.733623 GPRESSAVG: 39143500 -22.044 57.8829 -21.4816 56.3162 44.2158 0.904147 -21.861 -0.288877 -1.36276 TIMING: 39143500 CPU: 4153.93, 0.00943818/step Wall: 4153.93, 0.00943818/step, 28.4627 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39143500 1883.9550 10487.9167 6840.6839 87.6196 -81299.1041 470.7339 0.0000 0.0000 24472.4941 -37055.7009 310.9996 -61528.1950 -36881.8317 311.0211 -204.8188 -184.8714 349720.6123 6.4552 6.9364 PRESSURE: 39144000 417.012 79.6019 15.9744 79.6019 510.991 267.436 15.9744 267.436 -14.5054 GPRESSURE: 39144000 536.172 -82.9306 114.684 160.363 508.923 278.607 18.1418 456.668 -107.805 PRESSAVG: 39144000 -10.3366 -0.856001 11.3905 -0.856001 69.39 -20.9551 11.3905 -20.9551 -11.2178 GPRESSAVG: 39144000 -10.478 -0.630718 13.5878 0.152478 68.5639 -22.0389 11.3825 -20.1169 -12.4518 TIMING: 39144000 CPU: 4158.61, 0.00937822/step Wall: 4158.61, 0.00937822/step, 28.2805 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39144000 1823.5930 10395.8834 6916.9221 90.8502 -81315.7047 614.1455 0.0000 0.0000 24326.6482 -37147.6622 309.1462 -61474.3104 -36970.5939 309.9659 304.4994 312.4300 349208.4322 15.9452 15.2114 PRESSURE: 39144500 400.099 113.918 -157.418 113.918 572.88 -131.415 -157.418 -131.415 483.915 GPRESSURE: 39144500 626.976 10.9543 -109.898 51.5937 472.436 -339.507 48.1754 13.8259 355.744 PRESSAVG: 39144500 19.6979 35.892 7.77068 35.892 -3.0994 -29.5494 7.77068 -29.5494 -26.7216 GPRESSAVG: 39144500 20.1414 35.7289 7.39389 35.3675 -4.2839 -29.045 8.26109 -31.4034 -25.6614 TIMING: 39144500 CPU: 4163.28, 0.00932735/step Wall: 4163.28, 0.00932735/step, 28.1258 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39144500 1897.8199 10507.8046 6933.0426 81.6348 -81647.3986 722.1658 0.0000 0.0000 24348.1289 -37156.8021 309.4192 -61504.9309 -36979.6232 310.2892 485.6314 485.0522 349436.4477 -3.3744 -3.2680 LDB: ============= START OF LOAD BALANCING ============== 4169.51 LDB: ============== END OF LOAD BALANCING =============== 4169.51 LDB: =============== DONE WITH MIGRATION ================ 4169.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4169.89 LDB: Largest compute 1118 load 0.043398 is 13.2% of average load 0.329633 LDB: Average compute 0.011282 is 3.4% of average load 0.329633 LDB: TIME 4169.89 LOAD: AVG 0.329633 MAX 0.355865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4169.9 LOAD: AVG 0.329633 MAX 0.355865 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4169.9 LOAD: AVG 0.329633 MAX 0.347553 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4169.9 LDB: =============== DONE WITH MIGRATION ================ 4169.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39145000 WRITING COORDINATES TO RESTART FILE AT STEP 39145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39145000 71.9563 81.0124 -107.002 81.0124 -144.359 -281.465 -107.002 -281.465 69.3245 GPRESSURE: 39145000 81.6895 2.07656 180.491 -104.626 -9.30165 -332.301 -116.866 -220.978 18.1192 PRESSAVG: 39145000 -14.5326 11.9209 37.5619 11.9209 71.5633 16.6048 37.5619 16.6048 -36.5033 GPRESSAVG: 39145000 -15.0773 11.1424 38.292 11.3045 70.3073 17.2561 36.2524 13.7061 -36.7658 TIMING: 39145000 CPU: 4168.02, 0.00947652/step Wall: 4168.02, 0.00947652/step, 28.5743 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39145000 1927.1450 10416.5967 6907.7883 89.8205 -81429.6566 636.8258 0.0000 0.0000 24305.5512 -37145.9291 308.8781 -61451.4803 -36973.8532 309.5917 -1.0262 30.1690 348844.4855 6.8425 6.1547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39145000 PRESSURE: 39145500 232.101 180.196 -77.6038 180.196 278.084 371.755 -77.6038 371.755 186.721 GPRESSURE: 39145500 253.822 256.698 -104.449 53.7056 406.197 408.881 -117.543 207.67 185.85 PRESSAVG: 39145500 12.8591 -36.9454 35.4687 -36.9454 16.8431 -29.8766 35.4687 -29.8766 -1.26862 GPRESSAVG: 39145500 12.9889 -36.0761 33.0674 -37.9535 15.0692 -29.8694 36.9061 -30.5089 -0.336505 TIMING: 39145500 CPU: 4172.75, 0.0094611/step Wall: 4172.75, 0.0094611/step, 28.5265 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39145500 1929.5626 10398.2141 6891.3633 100.2784 -81644.3007 677.2677 0.0000 0.0000 24371.4434 -37276.1710 309.7155 -61647.6144 -37099.8619 309.5315 232.3019 281.9564 349139.1557 9.4778 9.2405 PRESSURE: 39146000 256.427 -203.852 120.111 -203.852 467.251 43.647 120.111 43.647 230.661 GPRESSURE: 39146000 389.263 -139.879 134.306 -165.563 425.646 26.4389 53.4599 24.4611 198.335 PRESSAVG: 39146000 14.5433 -21.8427 52.4099 -21.8427 -44.5892 44.7669 52.4099 44.7669 -9.79727 GPRESSAVG: 39146000 14.0093 -22.7311 53.3498 -22.0355 -44.3184 42.46 53.2811 45.9587 -11.2592 TIMING: 39146000 CPU: 4177.43, 0.00936956/step Wall: 4177.43, 0.00936956/step, 28.2492 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39146000 1887.4193 10299.0923 6872.4242 84.3181 -81281.3211 460.2706 0.0000 0.0000 24284.7028 -37393.0937 308.6132 -61677.7965 -37211.5636 309.3719 318.1131 337.7480 348676.8096 -13.2811 -13.8561 PRESSURE: 39146500 155.456 284.114 -93.1674 284.114 -18.8888 -198.839 -93.1674 -198.839 141.529 GPRESSURE: 39146500 135.878 331.177 -96.9497 220.426 -47.0982 -139.052 -50.7423 -215.1 144.667 PRESSAVG: 39146500 -26.5202 12.3409 49.5839 12.3409 126.513 -10.4417 49.5839 -10.4417 8.48876 GPRESSAVG: 39146500 -26.6697 13.312 50.717 11.6547 124.718 -9.14626 47.5452 -10.8038 9.39925 TIMING: 39146500 CPU: 4182.11, 0.00936682/step Wall: 4182.11, 0.00936682/step, 28.2396 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39146500 1920.6075 10572.0650 6952.5213 94.0515 -81525.7519 502.1181 0.0000 0.0000 24469.3525 -37015.0358 310.9597 -61484.3883 -36830.5959 310.4249 92.6987 77.8156 348719.6811 36.1604 35.8158 LDB: ============= START OF LOAD BALANCING ============== 4184.58 LDB: ============== END OF LOAD BALANCING =============== 4184.58 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4184.58 LDB: ============= START OF LOAD BALANCING ============== 4184.96 LDB: Largest compute 1118 load 0.041470 is 12.6% of average load 0.330049 LDB: Average compute 0.011261 is 3.4% of average load 0.330049 LDB: TIME 4184.96 LOAD: AVG 0.330049 MAX 0.359935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4184.96 LOAD: AVG 0.330049 MAX 0.359935 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4184.97 LOAD: AVG 0.330049 MAX 0.347992 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4184.97 LDB: =============== DONE WITH MIGRATION ================ 4184.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 39147000 -51.0069 31.8611 38.0834 31.8611 -270.99 28.0867 38.0834 28.0867 -20.3191 GPRESSURE: 39147000 71.8533 -33.3997 -12.0065 208.166 -235.503 114.763 25.9876 -301.653 -86.6962 PRESSAVG: 39147000 19.939 34.3829 65.3871 34.3829 -3.41582 -55.1595 65.3871 -55.1595 -24.8976 GPRESSAVG: 39147000 19.6803 32.9916 64.7624 34.5946 -3.6003 -55.1732 67.376 -54.6998 -23.8844 TIMING: 39147000 CPU: 4186.81, 0.0093909/step Wall: 4186.81, 0.0093909/step, 28.3109 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39147000 1862.8259 10559.6919 6871.4617 101.9693 -81470.2428 505.4142 0.0000 0.0000 24280.3527 -37288.5271 308.5579 -61568.8798 -37100.9719 310.4460 -114.1053 -83.4486 349858.4013 -2.7915 -2.6015 PRESSURE: 39147500 -340.231 -75.4758 -150.899 -75.4758 -202.237 -7.63031 -150.899 -7.63031 360.536 GPRESSURE: 39147500 -171.396 -96.5405 -68.6647 -105.972 -167.218 -78.2916 -115.727 50.321 185.279 PRESSAVG: 39147500 -30.2472 -38.3502 61.5772 -38.3502 -24.8614 -24.6745 61.5772 -24.6745 6.46126 GPRESSAVG: 39147500 -28.9588 -36.8621 59.7975 -38.234 -25.0263 -24.3723 64.7377 -23.6195 6.59305 TIMING: 39147500 CPU: 4191.48, 0.00933435/step Wall: 4191.48, 0.00933435/step, 28.1392 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39147500 1892.2228 10349.5980 6925.7478 85.5346 -81433.5887 541.2343 0.0000 0.0000 24565.2391 -37074.0122 312.1783 -61639.2513 -36901.9899 310.0985 -60.6439 -51.1116 350766.0513 -16.2158 -15.7974 PRESSURE: 39148000 -104.366 21.3089 40.7643 21.3089 -757.463 -39.136 40.7643 -39.136 -542.166 GPRESSURE: 39148000 -290.994 33.9405 -86.3808 -45.3104 -583.308 -108.834 149.093 -145.659 -498.266 PRESSAVG: 39148000 33.0837 -12.032 50.9297 -12.032 -16.2542 -9.23542 50.9297 -9.23542 -1.00453 GPRESSAVG: 39148000 32.0845 -8.82641 49.9929 -10.3663 -17.2215 -9.36554 51.686 -7.36743 -3.0149 TIMING: 39148000 CPU: 4196.13, 0.00929883/step Wall: 4196.13, 0.00929883/step, 28.0308 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39148000 1932.4043 10413.6515 6897.5685 94.4419 -81177.8628 372.1140 0.0000 0.0000 24454.6404 -37013.0422 310.7728 -61467.6826 -36848.8088 310.7167 -467.9981 -457.5228 350567.9379 5.2750 3.9494 LDB: ============= START OF LOAD BALANCING ============== 4199.51 LDB: ============== END OF LOAD BALANCING =============== 4199.51 LDB: =============== DONE WITH MIGRATION ================ 4199.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4199.88 LDB: Largest compute 1140 load 0.040451 is 12.3% of average load 0.328280 LDB: Average compute 0.011214 is 3.4% of average load 0.328280 LDB: TIME 4199.89 LOAD: AVG 0.32828 MAX 0.352273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4199.89 LOAD: AVG 0.32828 MAX 0.352273 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4199.89 LOAD: AVG 0.32828 MAX 0.345698 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4199.89 LDB: =============== DONE WITH MIGRATION ================ 4199.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39148500 26.4802 -179.007 269.877 -179.007 456.818 486.466 269.877 486.466 -433.427 GPRESSURE: 39148500 -6.94221 -98.859 87.1848 -173.448 476.241 364.588 426.17 355.425 -343.868 PRESSAVG: 39148500 -77.6066 2.53229 75.9638 2.53229 33.1972 4.37362 75.9638 4.37362 35.3567 GPRESSAVG: 39148500 -76.0155 3.21707 75.6833 1.6744 33.9233 3.54626 74.7974 2.4503 35.1722 TIMING: 39148500 CPU: 4200.78, 0.00929965/step Wall: 4200.78, 0.00929965/step, 28.032 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39148500 1887.4160 10565.3143 6889.6746 104.6844 -81441.9649 538.5113 0.0000 0.0000 24704.3612 -36752.0033 313.9462 -61456.3644 -36568.8797 311.5438 16.6237 41.8100 349570.5870 -3.0176 -2.3067 PRESSURE: 39149000 305.516 215.49 -548.302 215.49 -450.925 317.6 -548.302 317.6 119.105 GPRESSURE: 39149000 127.506 -15.267 -471.802 159.997 -344.247 351.65 -512.576 328.456 244.148 PRESSAVG: 39149000 -49.7095 74.0918 22.1079 74.0918 98.6194 -24.3068 22.1079 -24.3068 -4.19699 GPRESSAVG: 39149000 -50.1173 71.9856 21.1987 72.9804 100.463 -23.9209 23.4886 -24.2218 -3.68596 TIMING: 39149000 CPU: 4205.42, 0.00928306/step Wall: 4205.42, 0.00928306/step, 27.9807 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39149000 1904.3793 10515.6640 6907.1963 87.9159 -81480.9996 578.0457 0.0000 0.0000 24420.5520 -37067.2464 310.3396 -61487.7984 -36887.2029 311.4434 -8.7681 9.1355 350335.6171 14.9043 15.5534 PRESSURE: 39149500 263.607 197.358 -162.235 197.358 -157.484 -276.491 -162.235 -276.491 -3.07564 GPRESSURE: 39149500 371.499 35.2248 -93.9447 229.858 -103.341 -175.773 -166.706 -213.072 -59.4752 PRESSAVG: 39149500 42.2442 45.464 23.2889 45.464 29.1288 -41.8266 23.2889 -41.8266 3.03024 GPRESSAVG: 39149500 38.7341 46.1429 23.2366 44.9531 30.4239 -42.9315 23.1169 -43.8853 4.65901 TIMING: 39149500 CPU: 4210.06, 0.00929193/step Wall: 4210.06, 0.00929193/step, 28.0061 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39149500 1921.7255 10475.3994 6935.9733 90.5835 -81575.9099 648.0051 0.0000 0.0000 24478.0583 -37026.1648 311.0704 -61504.2231 -36844.5875 311.4610 34.3494 69.5611 349707.9184 24.8011 24.6057 LDB: ============= START OF LOAD BALANCING ============== 4214.39 LDB: ============== END OF LOAD BALANCING =============== 4214.39 LDB: =============== DONE WITH MIGRATION ================ 4214.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4214.76 LDB: Largest compute 3083 load 0.043077 is 13.0% of average load 0.330337 LDB: Average compute 0.011285 is 3.4% of average load 0.330337 LDB: TIME 4214.77 LOAD: AVG 0.330337 MAX 0.359519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4214.77 LOAD: AVG 0.330337 MAX 0.359519 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4214.77 LOAD: AVG 0.330337 MAX 0.34818 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4214.77 LDB: =============== DONE WITH MIGRATION ================ 4214.78 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39150000 WRITING COORDINATES TO RESTART FILE AT STEP 39150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39150000 811.887 232.484 -396.029 232.484 346.536 380.493 -396.029 380.493 369.896 GPRESSURE: 39150000 702.784 22.944 -344.489 107.611 522.13 228.786 -408.568 429.49 397.955 PRESSAVG: 39150000 17.0114 17.9531 -23.6432 17.9531 -4.20344 1.85196 -23.6432 1.85196 1.68776 GPRESSAVG: 39150000 19.9713 18.3436 -22.614 16.0648 -5.55171 3.19537 -23.0378 0.604095 2.43646 TIMING: 39150000 CPU: 4214.73, 0.00933738/step Wall: 4214.73, 0.00933739/step, 28.1418 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39150000 1898.3087 10523.9573 6882.0359 98.0734 -81579.9886 635.8514 0.0000 0.0000 24271.1593 -37270.6026 308.4411 -61541.7619 -37099.8482 310.6424 509.4397 540.9565 349596.9277 4.8319 5.6187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39150000 PRESSURE: 39150500 -107.072 316.23 225.816 316.23 791.579 -144.335 225.816 -144.335 -283.442 GPRESSURE: 39150500 -143.116 273.796 354.499 299.196 781.816 -120.458 232.059 -237.383 -200.921 PRESSAVG: 39150500 -12.1057 22.7707 -26.1871 22.7707 57.8046 -18.2723 -26.1871 -18.2723 30.959 GPRESSAVG: 39150500 -12.2493 21.7003 -23.6482 24.0623 58.2809 -18.531 -25.6448 -18.9569 29.9021 TIMING: 39150500 CPU: 4219.42, 0.00938189/step Wall: 4219.42, 0.00938189/step, 28.2747 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39150500 1930.0337 10457.8159 6913.8419 86.9071 -81354.4174 450.0083 0.0000 0.0000 24362.4999 -37153.3106 309.6018 -61515.8105 -36971.6874 310.2312 133.6886 145.9261 348805.0671 25.5526 25.3112 PRESSURE: 39151000 252.387 -37.3853 -244.341 -37.3853 542.975 69.873 -244.341 69.873 -202.043 GPRESSURE: 39151000 328.303 28.4495 -359.967 -46.9341 518.632 55.2461 -77.7602 -194.427 -161.483 PRESSAVG: 39151000 -17.4854 56.391 39.3027 56.391 52.547 -9.51362 39.3027 -9.51362 9.52575 GPRESSAVG: 39151000 -19.2172 55.769 36.8981 57.9273 52.5579 -8.2345 41.4326 -7.90597 8.67901 TIMING: 39151000 CPU: 4224.1, 0.00936143/step Wall: 4224.1, 0.00936143/step, 28.2117 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39151000 1907.2293 10397.2000 6947.6872 80.9702 -81494.0250 590.2204 0.0000 0.0000 24388.0106 -37182.7072 309.9260 -61570.7178 -36995.8952 309.9292 197.7727 228.4837 348572.0232 14.8625 14.0066 LDB: ============= START OF LOAD BALANCING ============== 4229.36 LDB: ============== END OF LOAD BALANCING =============== 4229.36 LDB: =============== DONE WITH MIGRATION ================ 4229.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4229.74 LDB: Largest compute 1140 load 0.042675 is 13.0% of average load 0.329114 LDB: Average compute 0.011254 is 3.4% of average load 0.329114 LDB: TIME 4229.74 LOAD: AVG 0.329114 MAX 0.358448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4229.74 LOAD: AVG 0.329114 MAX 0.358448 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4229.75 LOAD: AVG 0.329114 MAX 0.346752 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4229.75 LDB: =============== DONE WITH MIGRATION ================ 4229.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 39151500 -850.274 43.6335 -0.539569 43.6335 -575.727 85.5019 -0.539569 85.5019 -40.3999 GPRESSURE: 39151500 -636.216 94.1034 51.222 -116.903 -685.143 144.301 17.6281 99.9619 -106.825 PRESSAVG: 39151500 -1.90189 -8.9076 33.6768 -8.9076 58.9589 55.6215 33.6768 55.6215 -18.4945 GPRESSAVG: 39151500 -1.88702 -9.33524 33.4829 -8.54901 59.3462 56.1536 33.091 57.2229 -18.1515 TIMING: 39151500 CPU: 4228.78, 0.00935208/step Wall: 4228.78, 0.00935208/step, 28.1822 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39151500 1890.1424 10500.0999 6944.6651 100.9570 -81607.0653 495.5992 0.0000 0.0000 24461.7124 -37213.8894 310.8626 -61675.6018 -37035.7209 310.0336 -488.8002 -476.0615 350141.9927 12.8541 13.1026 PRESSURE: 39152000 -223.607 79.5242 27.709 79.5242 -232.196 -68.6706 27.709 -68.6706 -490.435 GPRESSURE: 39152000 -200.425 185.999 10.8471 188.208 -186.72 23.5276 30.3228 40.5792 -576.587 PRESSAVG: 39152000 -64.2733 -6.69739 -51.324 -6.69739 17.869 21.1213 -51.324 21.1213 22.7173 GPRESSAVG: 39152000 -64.4951 -7.34885 -52.6495 -5.85604 18.0319 21.9017 -51.4342 20.1512 23.7742 TIMING: 39152000 CPU: 4233.42, 0.00927363/step Wall: 4233.42, 0.00927363/step, 27.9446 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39152000 1966.6853 10424.9194 6923.2207 98.7017 -81491.5701 472.6533 0.0000 0.0000 24406.3867 -37199.0032 310.1595 -61605.3898 -37022.5655 310.2657 -315.4125 -321.2441 349865.9210 -7.8957 -7.5630 PRESSURE: 39152500 -269.524 -274.788 -317.671 -274.788 -351.638 -14.1715 -317.671 -14.1715 -108.853 GPRESSURE: 39152500 -275.407 -116.74 -166.166 -253.307 -263.786 -112.152 -377.366 -13.556 -44.7182 PRESSAVG: 39152500 -23.1412 -36.1215 16.2745 -36.1215 -21.1739 -17.1191 16.2745 -17.1191 18.9946 GPRESSAVG: 39152500 -23.4389 -36.0352 18.5858 -40.0702 -21.2787 -18.546 15.1128 -16.5941 18.7094 TIMING: 39152500 CPU: 4238.08, 0.00933089/step Wall: 4238.08, 0.00933089/step, 28.1158 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39152500 1912.9854 10430.9053 6908.7401 87.3036 -81638.6239 556.2428 0.0000 0.0000 24399.7715 -37342.6752 310.0755 -61742.4467 -37155.4318 310.0180 -243.3384 -194.6371 349914.8120 -8.4402 -8.6694 LDB: ============= START OF LOAD BALANCING ============== 4244.28 LDB: ============== END OF LOAD BALANCING =============== 4244.28 LDB: =============== DONE WITH MIGRATION ================ 4244.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4244.66 LDB: Largest compute 3084 load 0.045130 is 13.7% of average load 0.328498 LDB: Average compute 0.011235 is 3.4% of average load 0.328498 LDB: TIME 4244.66 LOAD: AVG 0.328498 MAX 0.353021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4244.66 LOAD: AVG 0.328498 MAX 0.353021 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4244.66 LOAD: AVG 0.328498 MAX 0.34602 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4244.67 LDB: =============== DONE WITH MIGRATION ================ 4244.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 39153000 137.281 254.105 -5.60021 254.105 -347.901 158.599 -5.60021 158.599 184.629 GPRESSURE: 39153000 4.78997 278.557 101.571 210.004 -315.673 267.187 23.9601 -117.06 314.012 PRESSAVG: 39153000 -27.209 30.617 -43.1205 30.617 44.1678 20.9152 -43.1205 20.9152 36.2057 GPRESSAVG: 39153000 -26.6312 31.3336 -44.1034 28.3213 45.0055 22.0518 -43.513 20.3313 36.7936 TIMING: 39153000 CPU: 4242.77, 0.0093693/step Wall: 4242.77, 0.0093693/step, 28.2302 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39153000 1873.4726 10489.4014 6898.4554 85.6706 -81629.2070 752.7536 0.0000 0.0000 24255.7106 -37273.7427 308.2447 -61529.4532 -37093.4928 310.1811 -8.6636 1.0430 350908.1939 17.7215 18.3893 PRESSURE: 39153500 -316.974 -189.741 -276.606 -189.741 177.416 173.684 -276.606 173.684 -656.449 GPRESSURE: 39153500 -264.794 -25.327 -260.862 -2.98151 80.8356 210.425 -137.36 156.779 -517.897 PRESSAVG: 39153500 32.5737 -26.5385 -41.0488 -26.5385 -46.8444 -46.1967 -41.0488 -46.1967 -5.07546 GPRESSAVG: 39153500 33.9698 -26.2792 -39.3559 -24.828 -47.1138 -46.4713 -40.1962 -43.5372 -5.41514 TIMING: 39153500 CPU: 4247.42, 0.00931003/step Wall: 4247.42, 0.00931003/step, 28.0504 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39153500 1903.3586 10505.8905 6883.8651 92.9428 -81656.9951 615.1993 0.0000 0.0000 24443.7385 -37212.0002 310.6342 -61655.7387 -37023.6464 310.4176 -265.3358 -233.9517 350004.1331 -6.4487 -6.1864 PRESSURE: 39154000 -289.692 -116.374 -239.821 -116.374 254.209 -334.062 -239.821 -334.062 19.8218 GPRESSURE: 39154000 -328.754 -131.33 -96.5512 -222.999 332.466 -377.681 -138.974 -359.551 14.0936 PRESSAVG: 39154000 -23.5179 28.7605 26.6287 28.7605 -14.5276 23.4421 26.6287 23.4421 0.565571 GPRESSAVG: 39154000 -25.0992 26.0939 25.0626 30.1162 -18.5099 21.5816 28.0917 22.9691 0.561482 TIMING: 39154000 CPU: 4252.07, 0.00929578/step Wall: 4252.07, 0.00929578/step, 28.0061 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39154000 1936.0620 10589.1597 6922.0274 92.4477 -81872.5327 694.1739 0.0000 0.0000 24316.4898 -37322.1722 309.0171 -61638.6620 -37137.1360 309.7929 -5.2205 5.9350 349125.7001 -12.4933 -14.3492 PRESSURE: 39154500 -280.456 178.421 111.286 178.421 -319.345 -141.275 111.286 -141.275 114.568 GPRESSURE: 39154500 -170.206 111.468 8.6144 78.9214 -335.507 -149.992 73.5051 -60.5235 49.9794 PRESSAVG: 39154500 16.5314 16.7588 -22.6353 16.7588 21.439 16.1215 -22.6353 16.1215 0.329047 GPRESSAVG: 39154500 16.6721 17.3797 -21.0652 17.0577 19.7579 17.3229 -23.8508 15.6224 1.03577 TIMING: 39154500 CPU: 4256.72, 0.00930238/step Wall: 4256.72, 0.00930238/step, 28.0247 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39154500 1933.1445 10504.1915 6940.8681 81.7073 -81221.5760 432.2684 0.0000 0.0000 24361.6392 -36967.7570 309.5909 -61329.3962 -36793.6535 310.0009 -161.7444 -151.9112 351473.1314 12.7665 12.4886 LDB: ============= START OF LOAD BALANCING ============== 4259.18 LDB: ============== END OF LOAD BALANCING =============== 4259.18 LDB: =============== DONE WITH MIGRATION ================ 4259.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4259.56 LDB: Largest compute 854 load 0.042026 is 12.7% of average load 0.330164 LDB: Average compute 0.011269 is 3.4% of average load 0.330164 LDB: TIME 4259.56 LOAD: AVG 0.330164 MAX 0.356103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4259.56 LOAD: AVG 0.330164 MAX 0.356103 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4259.57 LOAD: AVG 0.330164 MAX 0.347858 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4259.57 LDB: =============== DONE WITH MIGRATION ================ 4259.57 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39155000 WRITING COORDINATES TO RESTART FILE AT STEP 39155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39155000 101.73 174.716 -6.80743 174.716 341.443 -74.0536 -6.80743 -74.0536 201.766 GPRESSURE: 39155000 124.467 278.872 -67.0283 141.737 301.227 -41.6159 -58.4005 -139.774 229.269 PRESSAVG: 39155000 30.1235 27.5757 -54.3513 27.5757 4.29985 13.799 -54.3513 13.799 25.7955 GPRESSAVG: 39155000 31.4563 29.1198 -54.3837 27.3396 4.0594 13.0823 -53.5476 13.786 24.7816 TIMING: 39155000 CPU: 4261.38, 0.00931999/step Wall: 4261.38, 0.00931999/step, 28.0765 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39155000 1929.9972 10431.8562 6928.4976 85.6744 -81923.8064 822.5597 0.0000 0.0000 24200.9373 -37524.2841 307.5487 -61725.2214 -37343.1769 309.3096 214.9794 218.3213 349577.7262 20.0730 20.0991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39155000 WRITING VELOCITIES TO RESTART FILE AT STEP 39155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39155500 200.656 152.311 252.848 152.311 -80.1074 -46.2607 252.848 -46.2607 -199.335 GPRESSURE: 39155500 222.051 271.867 391.274 -4.71665 10.0071 -60.9776 459.165 -60.6213 -224.116 PRESSAVG: 39155500 36.8516 6.39306 -10.3694 6.39307 -64.3018 39.6745 -10.3694 39.6745 -25.2892 GPRESSAVG: 39155500 37.3294 5.95045 -10.2101 7.70206 -63.6153 37.9825 -9.39971 38.3969 -25.6005 TIMING: 39155500 CPU: 4266.03, 0.0092906/step Wall: 4266.03, 0.0092906/step, 27.9866 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39155500 1907.1719 10416.5972 6861.9008 79.6143 -81885.3419 839.5948 0.0000 0.0000 24316.9035 -37463.5596 309.0224 -61780.4630 -37281.4009 307.7226 -26.2621 2.6475 350064.9498 -17.5798 -17.2955 PRESSURE: 39156000 13.9959 134.294 -7.5901 134.294 -158.79 -152.869 -7.5901 -152.869 414.112 GPRESSURE: 39156000 26.6475 -36.3744 68.484 166.149 -25.8956 -168.983 13.2299 -300.569 386.66 PRESSAVG: 39156000 46.2985 -11.0212 -52.1787 -11.0212 -15.5862 -9.14977 -52.1787 -9.14977 17.2073 GPRESSAVG: 39156000 46.1383 -10.8102 -52.3715 -11.5134 -15.0718 -8.73292 -52.7477 -10.5598 18.1864 TIMING: 39156000 CPU: 4270.67, 0.00929198/step Wall: 4270.67, 0.00929198/step, 27.9895 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39156000 1879.0530 10340.7432 6910.4583 106.0641 -81635.1871 893.3451 0.0000 0.0000 24289.8174 -37215.7060 308.6782 -61505.5234 -37038.6697 309.7558 89.7727 129.1375 350013.4942 15.9732 16.4177 LDB: ============= START OF LOAD BALANCING ============== 4274.07 LDB: ============== END OF LOAD BALANCING =============== 4274.07 LDB: =============== DONE WITH MIGRATION ================ 4274.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4274.45 LDB: Largest compute 454 load 0.042179 is 12.8% of average load 0.330440 LDB: Average compute 0.011260 is 3.4% of average load 0.330440 LDB: TIME 4274.45 LOAD: AVG 0.33044 MAX 0.363785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4274.46 LOAD: AVG 0.33044 MAX 0.363785 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4274.46 LOAD: AVG 0.33044 MAX 0.348404 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4274.46 LDB: =============== DONE WITH MIGRATION ================ 4274.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 39156500 -74.5426 155.431 -312.106 155.431 86.0978 99.6663 -312.106 99.6663 192.795 GPRESSURE: 39156500 -108.665 -13.1714 -240.102 165.031 112.307 169.973 -173.663 24.8452 184.179 PRESSAVG: 39156500 43.4392 42.5611 -38.1926 42.5611 0.386733 -5.30326 -38.1926 -5.30326 4.50121 GPRESSAVG: 39156500 44.4184 42.4352 -37.3728 41.5254 -1.01374 -6.38981 -38.1705 -4.03597 3.2058 TIMING: 39156500 CPU: 4275.37, 0.00939127/step Wall: 4275.37, 0.00939127/step, 28.2873 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39156500 1869.2056 10420.2927 6907.0626 80.6045 -81487.3351 433.9310 0.0000 0.0000 24496.5110 -37279.7277 311.3048 -61776.2387 -37105.0459 308.9533 68.1169 62.6070 348106.6974 16.1091 15.5368 PRESSURE: 39157000 -216.107 -61.6918 -248.756 -61.6918 66.6068 492.638 -248.756 492.638 -194.718 GPRESSURE: 39157000 -187.232 -40.1375 -118.246 -52.5557 -53.1507 478.859 -206.764 701.742 -39.3235 PRESSAVG: 39157000 -11.2067 -6.21828 -40.6734 -6.21828 1.88463 54.7653 -40.6734 54.7653 6.21358 GPRESSAVG: 39157000 -10.341 -6.24808 -38.9501 -6.85229 2.14103 56.7631 -40.5455 55.5087 6.35687 TIMING: 39157000 CPU: 4280.05, 0.00936458/step Wall: 4280.05, 0.00936458/step, 28.2056 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39157000 1873.5505 10356.2881 6906.8323 95.9669 -81597.3060 677.1357 0.0000 0.0000 24407.8311 -37279.7013 310.1779 -61687.5324 -37108.5039 310.1747 -114.7394 -93.2354 349863.5366 -1.0362 -0.6144 PRESSURE: 39157500 -596.343 120.175 333.204 120.175 66.462 -144.862 333.204 -144.862 -233.501 GPRESSURE: 39157500 -430.841 17.3612 340.303 81.4014 11.2331 -143.392 291.701 -45.044 -289.437 PRESSAVG: 39157500 18.2969 6.57835 -7.84398 6.57835 -18.9794 4.48752 -7.84398 4.48752 9.14589 GPRESSAVG: 39157500 19.5865 5.35363 -8.87953 7.40331 -18.9353 4.79042 -6.40456 5.62014 9.21004 TIMING: 39157500 CPU: 4284.76, 0.0094159/step Wall: 4284.76, 0.0094159/step, 28.3589 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39157500 1900.2179 10380.1031 6950.7828 96.2600 -81129.7536 281.6065 0.0000 0.0000 24377.8616 -37142.9216 309.7970 -61520.7832 -36959.7417 308.9515 -254.4606 -236.3480 349321.4392 2.8211 3.2871 LDB: ============= START OF LOAD BALANCING ============== 4289.08 LDB: ============== END OF LOAD BALANCING =============== 4289.08 LDB: =============== DONE WITH MIGRATION ================ 4289.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4289.46 LDB: Largest compute 3083 load 0.041757 is 12.6% of average load 0.330795 LDB: Average compute 0.011274 is 3.4% of average load 0.330795 LDB: TIME 4289.47 LOAD: AVG 0.330795 MAX 0.368133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4289.47 LOAD: AVG 0.330795 MAX 0.368133 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4289.47 LOAD: AVG 0.330795 MAX 0.348688 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4289.47 LDB: =============== DONE WITH MIGRATION ================ 4289.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 39158000 -11.0003 -253.476 138.175 -253.476 -422.487 194.359 138.175 194.359 -375.99 GPRESSURE: 39158000 -114.596 -162.111 104.756 -270.625 -378.262 211.598 296.372 195.839 -311.843 PRESSAVG: 39158000 -66.7586 -10.5639 -10.9246 -10.5639 43.0971 6.3141 -10.9246 6.3141 -20.8671 GPRESSAVG: 39158000 -68.2757 -10.9068 -12.5263 -11.9202 45.6962 7.74496 -11.3582 6.1293 -21.2189 TIMING: 39158000 CPU: 4289.43, 0.00934906/step Wall: 4289.43, 0.00934906/step, 28.1562 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39158000 1907.1699 10402.6459 6870.5413 90.1858 -81404.3352 545.8712 0.0000 0.0000 24156.1233 -37431.7979 306.9792 -61587.9212 -37257.5564 309.3027 -269.8258 -268.2334 349794.0067 -14.8429 -14.5995 PRESSURE: 39158500 471.998 353.446 -118.719 353.446 14.3895 -181.756 -118.719 -181.756 -480.128 GPRESSURE: 39158500 421.35 342.519 -64.5971 152.458 -44.6177 -228.256 -0.932336 -232.335 -253.895 PRESSAVG: 39158500 -40.0363 -4.39745 -1.11651 -4.39745 43.6158 31.5816 -1.11651 31.5816 -7.722 GPRESSAVG: 39158500 -39.7994 -4.23441 -1.28622 -2.73528 43.3719 30.4536 -1.11098 32.8692 -6.97171 TIMING: 39158500 CPU: 4294.09, 0.00932206/step Wall: 4294.09, 0.00932206/step, 28.0736 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39158500 1872.0008 10618.2466 6835.7515 86.3236 -81604.9805 484.0785 0.0000 0.0000 24365.8155 -37342.7640 309.6440 -61708.5796 -37168.4163 308.1065 2.0866 40.9459 349876.1327 -1.3808 -1.1331 PRESSURE: 39159000 487.035 -86.6306 -21.4505 -86.6306 257.116 262.78 -21.4505 262.78 358.418 GPRESSURE: 39159000 484.569 2.47328 87.06 41.4871 258.628 176.587 -126.63 281.368 450.385 PRESSAVG: 39159000 -39.2283 -50.7143 -34.7024 -50.7143 46.5805 46.065 -34.7024 46.065 17.2477 GPRESSAVG: 39159000 -40.7085 -49.4926 -35.4488 -50.7849 45.7862 46.2248 -34.1625 44.2598 17.1342 TIMING: 39159000 CPU: 4298.75, 0.00931488/step Wall: 4298.75, 0.00931488/step, 28.0507 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39159000 1889.9951 10560.5663 6869.8514 102.0790 -81635.1713 721.7814 0.0000 0.0000 24368.4808 -37122.4173 309.6778 -61490.8982 -36953.6974 309.9864 367.5232 397.8608 349507.8226 8.2000 7.4040 LDB: ============= START OF LOAD BALANCING ============== 4304.01 LDB: ============== END OF LOAD BALANCING =============== 4304.01 LDB: =============== DONE WITH MIGRATION ================ 4304.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4304.38 LDB: Largest compute 1642 load 0.040568 is 12.3% of average load 0.330180 LDB: Average compute 0.011269 is 3.4% of average load 0.330180 LDB: TIME 4304.39 LOAD: AVG 0.33018 MAX 0.360169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4304.39 LOAD: AVG 0.33018 MAX 0.360169 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4304.39 LOAD: AVG 0.33018 MAX 0.348067 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4304.39 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4304.4 PRESSURE: 39159500 58.022 46.8588 -94.157 46.8588 -116.816 -165.507 -94.157 -165.507 690.904 GPRESSURE: 39159500 84.297 63.8698 -72.5731 -124.591 67.3096 -14.0737 -209.455 -217.737 610.573 PRESSAVG: 39159500 -6.55526 4.97002 -32.5297 4.97002 -23.3503 4.51813 -32.5297 4.51813 27.6513 GPRESSAVG: 39159500 -5.57535 5.17985 -32.8362 5.92008 -26.735 6.56628 -33.1039 4.26181 27.2397 TIMING: 39159500 CPU: 4303.43, 0.00935158/step Wall: 4303.43, 0.00935158/step, 28.1599 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39159500 1900.1770 10462.2390 6902.2772 107.5195 -81403.9957 585.1860 0.0000 0.0000 24445.3073 -37001.2897 310.6541 -61446.5970 -36822.5984 310.2295 210.7034 254.0598 349851.7744 -0.7514 -1.6902 WRITING COORDINATES TO DCD FILE AT STEP 39160000 WRITING COORDINATES TO RESTART FILE AT STEP 39160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39160000 -2.09118 -180.57 63.3547 -180.57 573.556 -260.918 63.3547 -260.918 298.393 GPRESSURE: 39160000 139.976 -123.882 94.1581 -222.451 620.935 -292.491 107.953 -253.856 222.587 PRESSAVG: 39160000 -11.7062 36.8532 -25.2852 36.8532 -4.63056 40.9174 -25.2852 40.9174 -2.18609 GPRESSAVG: 39160000 -12.0606 35.9032 -26.73 34.6587 -4.70729 38.0726 -25.7143 41.2146 0.185619 TIMING: 39160000 CPU: 4308.1, 0.00934773/step Wall: 4308.1, 0.00934773/step, 28.1471 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39160000 1900.3917 10568.1749 6900.3933 79.0643 -81221.2188 516.0971 0.0000 0.0000 24409.8722 -36847.2254 310.2038 -61257.0975 -36672.7150 310.5851 289.9525 327.8324 348890.5581 -6.1743 -5.5274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39160000 PRESSURE: 39160500 47.0608 -157.704 640.191 -157.704 -87.8036 -209.372 640.191 -209.372 350.811 GPRESSURE: 39160500 -3.70366 -135.296 640.37 -118.729 -42.7726 -2.58402 630.811 -94.3846 391.529 PRESSAVG: 39160500 -12.0178 7.47021 23.5317 7.47021 1.94214 22.8581 23.5317 22.8581 9.71389 GPRESSAVG: 39160500 -13.7519 7.99837 24.1276 7.29877 1.71027 23.4278 23.088 23.0935 9.96318 TIMING: 39160500 CPU: 4312.78, 0.00935279/step Wall: 4312.78, 0.00935279/step, 28.161 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39160500 1911.9415 10304.3034 6851.8847 94.1667 -81424.7380 718.1495 0.0000 0.0000 24330.7661 -37213.5261 309.1985 -61544.2921 -37037.7854 310.0141 103.3562 115.0175 350224.9882 -0.1206 -0.6928 LDB: ============= START OF LOAD BALANCING ============== 4318.98 LDB: ============== END OF LOAD BALANCING =============== 4318.98 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4318.98 LDB: ============= START OF LOAD BALANCING ============== 4319.36 LDB: Largest compute 1140 load 0.043577 is 13.2% of average load 0.328935 LDB: Average compute 0.011214 is 3.4% of average load 0.328935 LDB: TIME 4319.36 LOAD: AVG 0.328935 MAX 0.358656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4319.36 LOAD: AVG 0.328935 MAX 0.358656 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4319.36 LOAD: AVG 0.328935 MAX 0.346618 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4319.37 LDB: =============== DONE WITH MIGRATION ================ 4319.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 39161000 -314.065 182.062 126.04 182.062 -355.559 -441.468 126.04 -441.468 -453.206 GPRESSURE: 39161000 -135.573 260.297 265.483 209.15 -469.873 -465.551 61.5262 -509.002 -441.252 PRESSAVG: 39161000 47.1577 -56.3629 -24.0732 -56.3629 -18.9172 -11.5242 -24.0732 -11.5242 -11.2025 GPRESSAVG: 39161000 47.3592 -55.314 -25.5355 -56.3008 -19.6103 -12.3455 -22.9722 -12.4685 -11.9187 TIMING: 39161000 CPU: 4317.46, 0.00936692/step Wall: 4317.46, 0.00936692/step, 28.2022 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39161000 1926.2863 10442.4834 6902.0222 83.4315 -81338.5016 656.8114 0.0000 0.0000 24399.9323 -36927.5345 310.0775 -61327.4668 -36748.1368 310.2327 -374.2768 -348.8992 351497.3038 5.6793 5.2767 PRESSURE: 39161500 130.044 29.5937 118.252 29.5937 -286.922 120.486 118.252 120.486 119.168 GPRESSURE: 39161500 111.069 123.959 -18.2805 -30.815 -283.215 134.755 180.847 46.8045 227.31 PRESSAVG: 39161500 28.318 -95.4274 -9.26881 -95.4274 -52.6318 35.9573 -9.26881 35.9573 -15.9789 GPRESSAVG: 39161500 27.6028 -98.4589 -10.5229 -92.822 -53.4489 36.1092 -10.8199 38.614 -17.6948 TIMING: 39161500 CPU: 4322.1, 0.00927124/step Wall: 4322.1, 0.00927124/step, 27.9129 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39161500 1923.0388 10513.7290 6883.5154 87.8467 -81174.3943 538.9167 0.0000 0.0000 24412.8188 -36814.5289 310.2413 -61227.3477 -36639.9898 311.6415 -12.5700 18.3879 350205.8572 -13.4309 -14.5137 PRESSURE: 39162000 -710.713 -333.453 -205.679 -333.453 59.5192 -132.346 -205.679 -132.346 649.563 GPRESSURE: 39162000 -591.722 -251.445 -177.981 -173.487 123.33 36.22 -22.9427 -106.998 615.225 PRESSAVG: 39162000 20.4283 -11.7911 -19.8632 -11.7911 -8.93005 50.7387 -19.8632 50.7387 -4.04232 GPRESSAVG: 39162000 21.606 -13.8609 -18.7464 -11.1661 -9.54006 51.1786 -17.8167 49.0663 -4.48701 TIMING: 39162000 CPU: 4326.76, 0.00933389/step Wall: 4326.76, 0.00933389/step, 28.1002 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39162000 1918.0529 10287.7363 6877.6383 88.8843 -81191.6906 559.2732 0.0000 0.0000 24509.5381 -36950.5675 311.4704 -61460.1056 -36770.7025 310.1266 -0.5436 48.9446 350556.2368 2.4853 2.5263 PRESSURE: 39162500 168.623 -72.2633 118.462 -72.2633 177.749 -19.4261 118.462 -19.4261 161.951 GPRESSURE: 39162500 288.655 -73.9088 -69.7534 -18.52 260.208 -63.4731 207.346 76.8617 38.4967 PRESSAVG: 39162500 9.91001 38.7607 23.004 38.7607 -27.9079 36.6473 23.004 36.6473 -12.8323 GPRESSAVG: 39162500 8.81118 39.7295 21.7283 37.6489 -28.569 36.2847 24.0232 36.9062 -12.3733 TIMING: 39162500 CPU: 4331.43, 0.00932552/step Wall: 4331.43, 0.00932552/step, 28.0737 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39162500 1890.0933 10396.3834 6922.5431 93.0656 -81668.0044 764.4279 0.0000 0.0000 24422.8889 -37178.6022 310.3693 -61601.4912 -36994.8773 310.0922 169.4411 195.7867 351072.3077 -10.2767 -10.7104 LDB: ============= START OF LOAD BALANCING ============== 4333.89 LDB: ============== END OF LOAD BALANCING =============== 4333.89 LDB: =============== DONE WITH MIGRATION ================ 4333.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4334.27 LDB: Largest compute 1074 load 0.040242 is 12.2% of average load 0.329543 LDB: Average compute 0.011242 is 3.4% of average load 0.329543 LDB: TIME 4334.27 LOAD: AVG 0.329543 MAX 0.358996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4334.27 LOAD: AVG 0.329543 MAX 0.358996 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4334.27 LOAD: AVG 0.329543 MAX 0.347006 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4334.28 LDB: =============== DONE WITH MIGRATION ================ 4334.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 39163000 88.2575 -97.3505 398.726 -97.3505 -622.976 -259.097 398.726 -259.097 -28.8697 GPRESSURE: 39163000 119.944 -276.125 309.996 -11.08 -597.678 -183.815 274.924 -306.718 -32.2981 PRESSAVG: 39163000 50.1729 -22.7008 76.6476 -22.7008 -50.0397 24.0618 76.6476 24.0618 1.31688 GPRESSAVG: 39163000 49.3821 -21.2692 76.2398 -25.549 -50.2328 24.3146 76.7877 23.1168 0.800447 TIMING: 39163000 CPU: 4336.11, 0.00937271/step Wall: 4336.11, 0.00937271/step, 28.2145 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39163000 1888.9821 10433.4354 6966.6511 112.8710 -81459.0828 707.8386 0.0000 0.0000 24568.5812 -36780.7233 312.2207 -61349.3046 -36608.8083 310.5552 -187.8628 -170.0107 351862.1358 0.4833 -0.0167 PRESSURE: 39163500 -475.525 149.025 172.52 149.025 -647.555 -303.263 172.52 -303.263 -668.457 GPRESSURE: 39163500 -454.336 256.747 159.116 148.637 -630.909 -430.587 -17.6319 -154.511 -709.853 PRESSAVG: 39163500 18.596 -23.3881 -15.4121 -23.3881 -66.4288 -3.00604 -15.4121 -3.00604 -6.13664 GPRESSAVG: 39163500 18.5538 -24.3821 -15.9314 -22.5527 -65.6167 -3.27214 -15.4505 -0.752257 -6.04132 TIMING: 39163500 CPU: 4340.75, 0.00927874/step Wall: 4340.75, 0.00927874/step, 27.9303 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39163500 1908.5949 10402.3805 6885.2377 83.4701 -81281.5416 465.6065 0.0000 0.0000 24407.5491 -37128.7028 310.1743 -61536.2519 -36952.6212 311.0601 -597.1789 -598.3662 351938.9193 -17.9898 -17.7014 PRESSURE: 39164000 -526.28 -53.7517 39.7938 -53.7517 -105.214 163.995 39.7938 163.995 230.334 GPRESSURE: 39164000 -352.577 33.72 -12.6107 37.8107 -132.165 42.8371 11.7557 22.2412 151.308 PRESSAVG: 39164000 26.8042 -11.5527 -2.90367 -11.5527 -101.851 11.9269 -2.90367 11.9269 40.0766 GPRESSAVG: 39164000 28.9799 -10.3842 -3.28898 -12.7068 -101.896 12.4015 -3.81174 11.6504 39.8833 TIMING: 39164000 CPU: 4345.41, 0.00931366/step Wall: 4345.41, 0.00931366/step, 28.0341 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39164000 1879.3559 10435.4693 6943.9674 74.3799 -81521.1420 683.8800 0.0000 0.0000 24526.0236 -36978.0658 311.6799 -61504.0894 -36800.9725 310.6768 -133.7199 -111.1445 351389.3524 -11.6567 -11.0109 LDB: ============= START OF LOAD BALANCING ============== 4348.81 LDB: ============== END OF LOAD BALANCING =============== 4348.81 LDB: =============== DONE WITH MIGRATION ================ 4348.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4349.19 LDB: Largest compute 3310 load 0.042639 is 12.9% of average load 0.329616 LDB: Average compute 0.011239 is 3.4% of average load 0.329616 LDB: TIME 4349.19 LOAD: AVG 0.329616 MAX 0.358529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4349.19 LOAD: AVG 0.329616 MAX 0.358529 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4349.2 LOAD: AVG 0.329616 MAX 0.347378 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4349.2 LDB: =============== DONE WITH MIGRATION ================ 4349.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39164500 -83.1954 33.1347 -17.1244 33.1347 -497.532 -166.715 -17.1244 -166.715 -534.968 GPRESSURE: 39164500 -27.1005 27.1052 -51.7584 11.5155 -533.019 -39.5383 -142.031 -93.2824 -553.508 PRESSAVG: 39164500 70.3414 2.43602 -12.7412 2.43602 -56.8821 -59.7137 -12.7412 -59.7137 34.6339 GPRESSAVG: 39164500 70.3028 0.913175 -13.1368 2.95731 -56.2272 -60.0122 -12.4454 -60.0871 34.0916 TIMING: 39164500 CPU: 4350.11, 0.0094037/step Wall: 4350.11, 0.0094037/step, 28.3038 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39164500 1912.9001 10501.1376 6926.0137 92.3108 -81437.2270 491.9897 0.0000 0.0000 24422.6960 -37090.1791 310.3668 -61512.8751 -36906.7854 310.2838 -371.8984 -371.2094 349600.4866 16.0311 16.0557 WRITING COORDINATES TO DCD FILE AT STEP 39165000 WRITING COORDINATES TO RESTART FILE AT STEP 39165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39165000 310.924 317.404 -291.158 317.404 -197.927 282.381 -291.158 282.381 401.508 GPRESSURE: 39165000 531.249 367.834 -166.114 312.964 -158.832 254.243 -167.019 287.233 244.366 PRESSAVG: 39165000 52.6867 22.4176 52.7654 22.4176 -25.2852 -65.2006 52.7654 -65.2006 11.4705 GPRESSAVG: 39165000 52.2026 21.0717 51.4546 21.895 -26.5469 -64.231 53.9667 -67.2436 10.6333 TIMING: 39165000 CPU: 4354.85, 0.00948635/step Wall: 4354.85, 0.00948635/step, 28.5513 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39165000 1904.6494 10474.2634 6918.3518 77.3774 -81586.4823 748.8816 0.0000 0.0000 24356.0538 -37106.9050 309.5199 -61462.9587 -36926.7513 310.8975 171.5019 205.5941 349253.8171 12.9574 12.0963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39165000 PRESSURE: 39165500 39.8253 -63.618 -20.692 -63.618 343.663 -37.146 -20.692 -37.146 -291.566 GPRESSURE: 39165500 184.331 -25.6571 100.025 -64.6533 193.541 -222.942 -136.281 -21.2986 -175.583 PRESSAVG: 39165500 -3.2802 9.42372 57.1083 9.42372 21.7663 40.9365 57.1083 40.9365 25.6293 GPRESSAVG: 39165500 -1.9342 8.03471 57.9415 10.1044 23.4072 42.2771 57.0189 42.9884 26.4255 TIMING: 39165500 CPU: 4359.55, 0.00939744/step Wall: 4359.55, 0.00939744/step, 28.2824 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39165500 1863.1752 10371.7621 6949.1138 90.6872 -81155.4030 435.0873 0.0000 0.0000 24325.5159 -37120.0616 309.1318 -61445.5775 -36952.1544 310.6006 30.6407 67.4295 349912.9099 14.7051 15.9662 LDB: ============= START OF LOAD BALANCING ============== 4363.89 LDB: ============== END OF LOAD BALANCING =============== 4363.89 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4363.9 LDB: ============= START OF LOAD BALANCING ============== 4364.27 LDB: Largest compute 454 load 0.043407 is 13.2% of average load 0.329933 LDB: Average compute 0.011255 is 3.4% of average load 0.329933 LDB: TIME 4364.27 LOAD: AVG 0.329933 MAX 0.359848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4364.27 LOAD: AVG 0.329933 MAX 0.359848 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4364.27 LOAD: AVG 0.329933 MAX 0.347502 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4364.28 LDB: =============== DONE WITH MIGRATION ================ 4364.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 39166000 104.281 51.3856 -269.977 51.3856 403.636 196.147 -269.977 196.147 221.635 GPRESSURE: 39166000 46.6046 98.8846 -369.23 54.3622 447.043 134.43 -118.959 57.3219 296 PRESSAVG: 39166000 -35.4743 23.6527 -76.0905 23.6527 45.7888 3.96653 -76.0905 3.96653 2.85366 GPRESSAVG: 39166000 -35.4858 23.6216 -76.435 21.4178 46.8169 5.69569 -77.6291 3.81668 0.296103 TIMING: 39166000 CPU: 4364.22, 0.00933763/step Wall: 4364.22, 0.00933763/step, 28.1011 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39166000 1895.8061 10387.5193 6948.8129 98.2288 -81364.9742 569.0030 0.0000 0.0000 24442.3161 -37023.2879 310.6161 -61465.6040 -36847.3901 310.2945 243.1840 263.2157 349759.0595 4.3894 3.8757 PRESSURE: 39166500 -340.463 200.306 363.008 200.306 -135.211 381.872 363.008 381.872 -51.7332 GPRESSURE: 39166500 -295.654 -3.28253 313.455 69.4543 -86.0545 377.629 352.129 315.4 -121.973 PRESSAVG: 39166500 -1.1896 2.81988 14.2521 2.81988 27.5847 -9.70436 14.2521 -9.70436 8.94708 GPRESSAVG: 39166500 -3.3233 1.22083 14.4705 3.57992 26.7242 -9.4618 15.449 -10.3663 8.93512 TIMING: 39166500 CPU: 4368.91, 0.00937093/step Wall: 4368.91, 0.00937093/step, 28.2 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39166500 1978.2052 10536.7935 6945.5630 96.4217 -81483.4192 697.6588 0.0000 0.0000 24476.6614 -36752.1157 311.0526 -61228.7770 -36570.0949 311.0752 -175.8022 -167.8939 350430.4200 11.7807 10.7787 PRESSURE: 39167000 -637.843 -159.096 -269.883 -159.096 109.097 -287.447 -269.883 -287.447 -413.487 GPRESSURE: 39167000 -594.198 -156.152 -167.959 -107.987 188.926 -383.895 -189.025 -33.8012 -421.716 PRESSAVG: 39167000 19.5546 12.5899 -0.507988 12.5899 -25.314 -19.7742 -0.507988 -19.7742 -20.8137 GPRESSAVG: 39167000 21.6912 14.0117 -1.88909 13.3603 -25.5283 -19.6547 -2.77632 -18.4002 -21.7588 TIMING: 39167000 CPU: 4373.63, 0.00944151/step Wall: 4373.63, 0.00944151/step, 28.4111 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39167000 1962.7303 10427.0841 6978.5566 89.8797 -81242.3009 447.9837 0.0000 0.0000 24350.1207 -36985.9458 309.4445 -61336.0664 -36803.4190 311.6560 -314.0775 -275.6627 350449.5832 -8.8577 -8.5320 LDB: ============= START OF LOAD BALANCING ============== 4378.89 LDB: ============== END OF LOAD BALANCING =============== 4378.89 LDB: =============== DONE WITH MIGRATION ================ 4378.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4379.27 LDB: Largest compute 1140 load 0.043404 is 13.1% of average load 0.330141 LDB: Average compute 0.011271 is 3.4% of average load 0.330141 LDB: TIME 4379.27 LOAD: AVG 0.330141 MAX 0.356565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4379.27 LOAD: AVG 0.330141 MAX 0.356565 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4379.27 LOAD: AVG 0.330141 MAX 0.348073 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4379.28 LDB: =============== DONE WITH MIGRATION ================ 4379.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 39167500 -303.42 -90.4067 42.698 -90.4067 425.017 -224.005 42.698 -224.005 -275.824 GPRESSURE: 39167500 -273.069 -197.712 128.015 -70.0113 313.531 -247.332 -7.51427 -147.184 -135.812 PRESSAVG: 39167500 51.5208 46.5833 2.88638 46.5833 33.9569 -5.04484 2.88638 -5.04484 -8.29654 GPRESSAVG: 39167500 51.3778 45.4982 2.50084 47.1079 35.0495 -8.22654 2.41722 -5.54306 -8.33119 TIMING: 39167500 CPU: 4378.3, 0.00935168/step Wall: 4378.3, 0.00935168/step, 28.1395 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39167500 1916.0277 10362.2546 6929.3635 102.6792 -81418.3429 467.8788 0.0000 0.0000 24501.8399 -37138.2992 311.3726 -61640.1391 -36958.2377 310.3585 -51.4088 -31.7830 350691.5420 25.7270 26.0321 PRESSURE: 39168000 -139.251 236.114 -18.3763 236.114 27.3052 218.079 -18.3763 218.079 -69.7219 GPRESSURE: 39168000 -120.317 179.978 -54.5854 183.54 -30.3183 172.915 94.2466 228.083 41.7106 PRESSAVG: 39168000 -16.7454 19.7753 -61.2792 19.7753 13.5644 -61.6615 -61.2792 -61.6615 9.92861 GPRESSAVG: 39168000 -17.9645 20.3002 -59.2144 20.4248 14.3781 -60.6294 -62.6937 -62.5261 11.4493 TIMING: 39168000 CPU: 4382.95, 0.00928281/step Wall: 4382.95, 0.00928281/step, 27.931 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39168000 1899.2618 10472.6163 6887.3251 89.4275 -81537.0833 834.4106 0.0000 0.0000 24412.6732 -36941.3687 310.2394 -61354.0419 -36764.4691 310.3136 -60.5561 -36.3082 351226.3431 2.2492 2.6210 PRESSURE: 39168500 -998.468 14.5492 -29.4945 14.5492 -166.624 42.8813 -29.4945 42.8813 -124.846 GPRESSURE: 39168500 -854.028 52.3575 -60.9201 -16.1956 -300.164 -96.4932 139.894 -17.4769 -90.9191 PRESSAVG: 39168500 -8.344 55.1182 -44.6388 55.1182 -4.32051 -30.1786 -44.6388 -30.1786 -8.49117 GPRESSAVG: 39168500 -8.05165 57.778 -44.8166 55.4965 -4.04119 -30.7066 -42.7881 -27.8913 -10.8829 TIMING: 39168500 CPU: 4387.65, 0.00940525/step Wall: 4387.65, 0.00940525/step, 28.2981 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39168500 1944.3262 10481.2961 6967.3144 103.8908 -81271.1770 256.4568 0.0000 0.0000 24355.8356 -37162.0571 309.5171 -61517.8927 -36985.0889 310.3359 -429.9795 -415.0369 350131.6750 -7.0519 -7.6586 LDB: ============= START OF LOAD BALANCING ============== 4393.93 LDB: ============== END OF LOAD BALANCING =============== 4393.93 LDB: =============== DONE WITH MIGRATION ================ 4393.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4394.3 LDB: Largest compute 788 load 0.042520 is 12.8% of average load 0.331094 LDB: Average compute 0.011289 is 3.4% of average load 0.331094 LDB: TIME 4394.31 LOAD: AVG 0.331094 MAX 0.357615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4394.31 LOAD: AVG 0.331094 MAX 0.357615 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4394.31 LOAD: AVG 0.331094 MAX 0.348897 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4394.31 LDB: =============== DONE WITH MIGRATION ================ 4394.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39169000 -142.668 234.749 5.30133 234.749 169.98 93.1429 5.30133 93.1429 -83.6201 GPRESSURE: 39169000 -27.61 332.008 75.2143 172 180.603 88.8964 -145.497 68.9132 -75.4931 PRESSAVG: 39169000 17.343 52.3248 -23.6444 52.3248 11.4633 -90.9175 -23.6444 -90.9175 2.49159 GPRESSAVG: 39169000 17.1185 52.1392 -25.5803 52.2947 11.2324 -90.4439 -24.6086 -89.1586 3.00008 TIMING: 39169000 CPU: 4392.41, 0.00953178/step Wall: 4392.41, 0.00953178/step, 28.6774 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39169000 1959.8244 10445.2211 6930.9081 93.5886 -81458.2756 614.1862 0.0000 0.0000 24279.5050 -37135.0422 308.5471 -61414.5472 -36964.2271 309.7395 -18.7693 25.8332 349600.2488 10.4326 10.4503 PRESSURE: 39169500 240.143 -39.5875 194.128 -39.5875 49.766 -291.925 194.128 -291.925 -124.954 GPRESSURE: 39169500 153.178 -38.5668 -12.6371 -102.07 68.4841 -146.599 22.8371 -185.718 5.76008 PRESSAVG: 39169500 -14.2341 14.5733 2.74384 14.5733 65.1387 -8.64146 2.74384 -8.64146 29.8751 GPRESSAVG: 39169500 -14.3975 11.4979 3.23419 16.4809 63.9877 -6.26407 2.42544 -10.1386 28.3849 TIMING: 39169500 CPU: 4397.13, 0.00943653/step Wall: 4397.13, 0.00943653/step, 28.3895 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39169500 1907.4952 10618.2314 6992.9741 80.2660 -81791.9958 647.6605 0.0000 0.0000 24457.8365 -37087.5321 310.8134 -61545.3687 -36904.9598 310.8331 54.9853 75.8073 348830.0165 26.9266 25.9917 WRITING COORDINATES TO DCD FILE AT STEP 39170000 WRITING COORDINATES TO RESTART FILE AT STEP 39170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39170000 -313.647 -246.375 31.2588 -246.375 -276.633 -58.8777 31.2588 -58.8777 -234.858 GPRESSURE: 39170000 -335.133 -169.62 99.5433 -247.508 -242.42 53.3017 164.513 -4.98868 -197.258 PRESSAVG: 39170000 6.21242 16.8867 -15.8926 16.8867 -16.8539 -69.0589 -15.8926 -69.0589 20.2376 GPRESSAVG: 39170000 8.02214 16.361 -15.0156 14.1105 -16.5407 -68.8093 -14.7226 -68.6959 19.9164 TIMING: 39170000 CPU: 4401.87, 0.00948166/step Wall: 4401.87, 0.00948166/step, 28.524 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39170000 1957.7778 10382.2465 6855.7054 78.5748 -81697.9628 627.4444 0.0000 0.0000 24537.9329 -37258.2810 311.8312 -61796.2139 -37078.6991 310.8578 -275.0461 -258.2702 349557.1603 3.1987 3.7993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39170000 PRESSURE: 39170500 -98.8218 464.06 150.851 464.06 -131.547 240.621 150.851 240.621 253.299 GPRESSURE: 39170500 -258.358 381.09 79.9761 263.098 39.6491 373.351 92.4705 191.8 305.983 PRESSAVG: 39170500 -51.5397 -33.3491 41.9289 -33.3491 -1.14137 -29.2682 41.9289 -29.2682 3.87183 GPRESSAVG: 39170500 -53.3423 -33.6103 40.6761 -32.1429 -0.801124 -26.801 40.1127 -28.4591 3.73071 TIMING: 39170500 CPU: 4406.65, 0.00956226/step Wall: 4406.65, 0.00956226/step, 28.7652 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39170500 1907.2174 10507.2101 6921.0411 88.3266 -81309.9927 569.7155 0.0000 0.0000 24269.4764 -37047.0057 308.4197 -61316.4821 -36869.8343 310.3432 7.6432 29.0913 349642.9288 -16.2698 -16.8042 LDB: ============= START OF LOAD BALANCING ============== 4409.12 LDB: ============== END OF LOAD BALANCING =============== 4409.12 LDB: =============== DONE WITH MIGRATION ================ 4409.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4409.5 LDB: Largest compute 1140 load 0.042057 is 12.8% of average load 0.329680 LDB: Average compute 0.011226 is 3.4% of average load 0.329680 LDB: TIME 4409.51 LOAD: AVG 0.32968 MAX 0.364433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4409.51 LOAD: AVG 0.32968 MAX 0.364433 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4409.51 LOAD: AVG 0.32968 MAX 0.347611 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4409.51 LDB: =============== DONE WITH MIGRATION ================ 4409.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 39171000 376.323 184.167 40.5287 184.167 -61.9222 -644.016 40.5287 -644.016 125.288 GPRESSURE: 39171000 372.503 359.645 -113.373 25.8856 53.5673 -682.459 -68.0134 -431.701 20.6007 PRESSAVG: 39171000 -11.4406 -42.8992 21.5734 -42.8992 15.1536 -60.2239 21.5734 -60.2239 -46.3289 GPRESSAVG: 39171000 -11.9214 -41.2771 21.0829 -43.3485 15.4071 -61.2801 23.0175 -58.9349 -44.4306 TIMING: 39171000 CPU: 4411.35, 0.00939844/step Wall: 4411.35, 0.00939844/step, 28.271 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39171000 1911.7081 10469.5637 6906.5860 82.7148 -81496.3771 604.6902 0.0000 0.0000 24424.0182 -37097.0961 310.3836 -61521.1143 -36922.9382 310.8401 146.5632 148.8903 349713.1329 -14.2053 -13.6483 PRESSURE: 39171500 262.88 117.655 309.129 117.655 -247.831 -121.741 309.129 -121.741 -186.446 GPRESSURE: 39171500 250.019 -67.1879 235.577 -108.497 -120.278 -243.417 129.123 3.39114 -246.05 PRESSAVG: 39171500 68.0872 0.00732312 -39.7927 0.0073231 -67.7291 15.8667 -39.7927 15.8667 21.24 GPRESSAVG: 39171500 67.7771 -2.94533 -41.2672 1.35769 -67.801 18.2248 -38.8076 15.7199 21.9791 TIMING: 39171500 CPU: 4416.03, 0.00935727/step Wall: 4416.03, 0.00935727/step, 28.1459 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39171500 1846.6187 10413.7749 6905.1484 92.6685 -81592.4520 669.2501 0.0000 0.0000 24245.7986 -37419.1928 308.1188 -61664.9915 -37248.8644 309.4599 -57.1322 -38.7695 350286.4194 7.1994 7.3184 PRESSURE: 39172000 745.821 327.171 107.304 327.171 889.144 -193.698 107.304 -193.698 517.835 GPRESSURE: 39172000 884.428 359.488 178.458 329.035 834.075 -156.978 78.0651 -202.784 580.381 PRESSAVG: 39172000 18.6986 -34.7467 -10.9082 -34.7467 28.9254 -12.9509 -10.9082 -12.9509 -4.29716 GPRESSAVG: 39172000 17.8366 -33.4984 -10.1308 -34.0089 27.5532 -12.2903 -13.0026 -15.2612 -2.31802 TIMING: 39172000 CPU: 4420.72, 0.00937382/step Wall: 4420.72, 0.00937382/step, 28.1944 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39172000 1784.7036 10355.3168 6952.5087 84.2452 -81611.0742 656.6471 0.0000 0.0000 24362.9214 -37414.7314 309.6072 -61777.6528 -37234.2134 308.9849 717.6000 766.2947 350107.5574 14.4422 14.3573 LDB: ============= START OF LOAD BALANCING ============== 4424.13 LDB: ============== END OF LOAD BALANCING =============== 4424.13 LDB: =============== DONE WITH MIGRATION ================ 4424.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4424.5 LDB: Largest compute 854 load 0.041128 is 12.5% of average load 0.330000 LDB: Average compute 0.011271 is 3.4% of average load 0.330000 LDB: TIME 4424.51 LOAD: AVG 0.33 MAX 0.356221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4424.51 LOAD: AVG 0.33 MAX 0.356221 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4424.51 LOAD: AVG 0.33 MAX 0.347895 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4424.52 LDB: =============== DONE WITH MIGRATION ================ 4424.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 39172500 159.221 -438.394 111.571 -438.394 -181.835 -1.94342 111.571 -1.94342 286.628 GPRESSURE: 39172500 153.197 -351.302 192.999 -307.371 -141.669 -124.77 -16.3875 -102.49 306.102 PRESSAVG: 39172500 60.1347 7.09237 10.0303 7.09237 -26.1688 -22.7522 10.0303 -22.7522 -28.8512 GPRESSAVG: 39172500 60.5002 6.7552 9.97097 7.47393 -25.2485 -22.7902 10.7092 -21.6408 -29.032 TIMING: 39172500 CPU: 4425.44, 0.00943966/step Wall: 4425.44, 0.00943966/step, 28.3911 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39172500 1962.1771 10251.7444 6960.6599 93.8116 -81799.3429 675.7777 0.0000 0.0000 24376.9432 -37478.2290 309.7854 -61855.1722 -37306.9861 308.2261 88.0046 105.8766 347357.0311 1.7049 2.0733 PRESSURE: 39173000 228.495 -176.185 -68.1059 -176.185 -25.8112 -418.148 -68.1059 -418.148 79.2262 GPRESSURE: 39173000 207.112 -11.1587 -26.0104 -156.078 -51.4888 -400.702 -261.968 -362.623 195.577 PRESSAVG: 39173000 5.92652 -13.2939 -0.968392 -13.2939 16.1685 -7.40895 -0.968392 -7.40895 -3.78087 GPRESSAVG: 39173000 5.36616 -11.2521 -0.252146 -12.8989 16.8753 -8.05412 0.662962 -6.71266 -3.62966 TIMING: 39173000 CPU: 4430.13, 0.00939142/step Wall: 4430.13, 0.00939142/step, 28.2447 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39173000 1884.4262 10409.0886 6899.7433 102.6351 -81567.8422 641.7166 0.0000 0.0000 24355.0115 -37275.2208 309.5067 -61630.2323 -37093.8442 309.1013 93.9700 117.0668 350422.0947 6.1047 6.2039 PRESSURE: 39173500 175.28 501.413 269.758 501.413 267.774 -31.3417 269.758 -31.3417 -300.754 GPRESSURE: 39173500 298.902 450.471 287.343 374.497 282.671 -121.77 296.476 58.8138 -394.436 PRESSAVG: 39173500 12.4144 20.6088 -8.47936 20.6088 -13.9029 -19.2652 -8.47936 -19.2652 19.6297 GPRESSAVG: 39173500 12.3178 20.8604 -8.8258 19.9992 -15.7663 -19.2766 -7.79194 -17.6827 20.4976 TIMING: 39173500 CPU: 4434.85, 0.00942904/step Wall: 4434.85, 0.00942904/step, 28.3565 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39173500 1909.8685 10349.6562 6952.7044 87.0586 -81507.4839 638.0464 0.0000 0.0000 24499.8403 -37070.3094 311.3472 -61570.1497 -36885.9343 309.2816 47.4333 62.3792 349063.1377 6.0471 5.6830 LDB: ============= START OF LOAD BALANCING ============== 4439.19 LDB: ============== END OF LOAD BALANCING =============== 4439.19 LDB: =============== DONE WITH MIGRATION ================ 4439.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4439.57 LDB: Largest compute 1140 load 0.041393 is 12.5% of average load 0.330120 LDB: Average compute 0.011259 is 3.4% of average load 0.330120 LDB: TIME 4439.57 LOAD: AVG 0.33012 MAX 0.353534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4439.57 LOAD: AVG 0.33012 MAX 0.353534 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4439.57 LOAD: AVG 0.33012 MAX 0.348036 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4439.58 LDB: =============== DONE WITH MIGRATION ================ 4439.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39174000 -161.646 -134.639 17.3854 -134.639 -516.758 168.021 17.3854 168.021 -377.964 GPRESSURE: 39174000 -152.929 -174.385 -47.934 -49.1336 -466.039 86.7978 -57.9624 40.4098 -365.589 PRESSAVG: 39174000 37.8786 -8.78787 -19.2433 -8.78787 -20.4373 12.8196 -19.2433 12.8196 7.00028 GPRESSAVG: 39174000 37.5036 -9.02228 -18.4774 -7.27874 -19.7385 12.2847 -17.4352 11.4193 6.52821 TIMING: 39174000 CPU: 4439.53, 0.00936537/step Wall: 4439.53, 0.00936537/step, 28.1637 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39174000 1924.2537 10466.0008 6910.7738 80.8552 -81483.3902 496.1466 0.0000 0.0000 24332.0364 -37273.3238 309.2147 -61605.3602 -37098.0534 309.6012 -352.1228 -328.1855 349983.2582 8.1472 8.0977 PRESSURE: 39174500 -455.034 213.303 -243.746 213.303 336.256 291.473 -243.746 291.473 301.634 GPRESSURE: 39174500 -413.661 289.062 -250.126 172.456 220.996 317.087 -26.9733 138.948 383.531 PRESSAVG: 39174500 -44.0606 -5.33798 -47.4182 -5.33798 9.74916 -72.6076 -47.4182 -72.6076 -31.0706 GPRESSAVG: 39174500 -44.844 -2.66278 -47.1169 -6.43468 8.19052 -72.8271 -47.161 -71.1254 -31.8885 TIMING: 39174500 CPU: 4444.23, 0.0094002/step Wall: 4444.23, 0.0094002/step, 28.2672 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39174500 1919.1335 10368.8265 6963.2574 88.5208 -81142.2518 387.8963 0.0000 0.0000 24132.6299 -37281.9874 306.6806 -61414.6173 -37100.7485 309.7624 60.9523 63.6220 348976.6898 -21.7940 -22.8473 WRITING COORDINATES TO DCD FILE AT STEP 39175000 WRITING COORDINATES TO RESTART FILE AT STEP 39175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39175000 96.5883 8.32302 39.6912 8.32302 -373.418 -118.069 39.6912 -118.069 -474.605 GPRESSURE: 39175000 136.564 -175.885 37.7184 -66.0901 -354.605 -222.253 -97.3452 281.938 -488.676 PRESSAVG: 39175000 -66.2479 -6.69025 -8.84354 -6.69025 55.2406 -30.5362 -8.84354 -30.5362 0.368513 GPRESSAVG: 39175000 -67.2873 -8.45847 -8.05477 -7.3861 56.1885 -30.148 -8.02825 -30.7317 -0.636313 TIMING: 39175000 CPU: 4448.93, 0.0094031/step Wall: 4448.93, 0.0094031/step, 28.2746 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39175000 1902.9708 10389.4793 6915.5013 86.9475 -81491.1326 466.4220 0.0000 0.0000 24683.9361 -37045.8757 313.6867 -61729.8118 -36854.8767 310.4014 -250.4780 -235.5724 348733.0444 -3.5463 -3.9117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39175000 LDB: ============= START OF LOAD BALANCING ============== 4454.23 LDB: ============== END OF LOAD BALANCING =============== 4454.23 LDB: =============== DONE WITH MIGRATION ================ 4454.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4454.6 LDB: Largest compute 1140 load 0.042318 is 12.8% of average load 0.330861 LDB: Average compute 0.011266 is 3.4% of average load 0.330861 LDB: TIME 4454.61 LOAD: AVG 0.330861 MAX 0.365366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4454.61 LOAD: AVG 0.330861 MAX 0.365366 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4454.61 LOAD: AVG 0.330861 MAX 0.348666 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4454.62 LDB: =============== DONE WITH MIGRATION ================ 4454.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 39175500 175.473 66.7885 -102.543 66.7885 -109.916 -150.685 -102.543 -150.685 -343.93 GPRESSURE: 39175500 277.775 5.57806 -265.953 -14.2937 -118.03 -81.144 -193.507 -133.363 -364.822 PRESSAVG: 39175500 -20.4511 26.8248 -45.9893 26.8248 34.0808 -29.4131 -45.9893 -29.4131 16.101 GPRESSAVG: 39175500 -21.0803 29.548 -44.9132 29.6394 35.5979 -29.5942 -45.8791 -27.6857 14.7322 TIMING: 39175500 CPU: 4453.65, 0.00942605/step Wall: 4453.65, 0.00942605/step, 28.3423 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39175500 1837.2970 10348.3549 6918.6219 88.7362 -81480.1250 529.4817 0.0000 0.0000 24302.2173 -37455.4160 308.8357 -61757.6334 -37274.1423 310.4332 -92.7909 -68.3589 349696.3545 9.9102 9.7500 PRESSURE: 39176000 -490.028 -50.8318 183.122 -50.8318 60.6245 164.148 183.122 164.148 -66.2486 GPRESSURE: 39176000 -461.002 -54.7713 110.327 81.1755 31.695 160.752 99.4681 169.82 32.5739 PRESSAVG: 39176000 -13.083 15.6675 8.61303 15.6675 -36.3944 -1.84969 8.61303 -1.84969 -10.9413 GPRESSAVG: 39176000 -12.3742 13.9185 6.37352 15.3393 -37.3334 -2.36981 9.31324 -2.65047 -11.7646 TIMING: 39176000 CPU: 4458.32, 0.0093416/step Wall: 4458.32, 0.0093416/step, 28.0871 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39176000 1916.8166 10486.6868 6897.5777 85.0897 -81632.3941 579.5124 0.0000 0.0000 24238.1227 -37428.5883 308.0212 -61666.7109 -37256.8736 308.6394 -165.2172 -132.2442 349769.2419 -20.1396 -20.4907 PRESSURE: 39176500 468.983 147.523 88.0232 147.523 -110.208 -367.387 88.0232 -367.387 -76.0912 GPRESSURE: 39176500 512.71 211.8 -18.4826 56.26 -84.3402 -297.462 19.6673 -315.222 -88.1992 PRESSAVG: 39176500 7.27906 -15.0479 30.2315 -15.0479 -7.85779 -51.0507 30.2315 -51.0507 4.4834 GPRESSAVG: 39176500 7.93398 -15.4516 30.8604 -15.1872 -9.39927 -51.1777 28.2128 -50.998 4.06518 TIMING: 39176500 CPU: 4463, 0.00936479/step Wall: 4463, 0.00936479/step, 28.1555 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39176500 1888.3192 10424.9425 6930.7063 99.3981 -81593.5957 515.3876 0.0000 0.0000 24237.6337 -37497.2083 308.0150 -61734.8420 -37330.2609 309.4081 94.2279 113.3902 349529.7102 1.3016 0.8666 LDB: ============= START OF LOAD BALANCING ============== 4469.22 LDB: ============== END OF LOAD BALANCING =============== 4469.22 LDB: =============== DONE WITH MIGRATION ================ 4469.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4469.6 LDB: Largest compute 166 load 0.041188 is 12.5% of average load 0.330208 LDB: Average compute 0.011258 is 3.4% of average load 0.330208 LDB: TIME 4469.6 LOAD: AVG 0.330208 MAX 0.35849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4469.6 LOAD: AVG 0.330208 MAX 0.35849 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4469.6 LOAD: AVG 0.330208 MAX 0.348147 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4469.61 LDB: =============== DONE WITH MIGRATION ================ 4469.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39177000 -445.648 -254.302 -154.587 -254.302 -47.1379 -253.043 -154.587 -253.043 6.35041 GPRESSURE: 39177000 -299.904 -156.452 -1.19089 -154.729 -57.2132 -208.425 -287.532 -102.929 -33.1936 PRESSAVG: 39177000 -12.1898 -33.8106 21.049 -33.8106 13.4247 11.1235 21.049 11.1235 -17.1477 GPRESSAVG: 39177000 -12.0427 -32.9392 19.7003 -34.7906 12.4848 12.0409 21.0177 12.801 -15.9315 TIMING: 39177000 CPU: 4467.71, 0.00941677/step Wall: 4467.71, 0.00941677/step, 28.3105 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39177000 1861.9604 10368.0635 6957.8220 93.9238 -81437.1184 478.1431 0.0000 0.0000 24406.7436 -37270.4620 310.1641 -61677.2056 -37100.4835 309.3884 -162.1453 -130.1034 349471.2350 -5.3043 -5.1631 PRESSURE: 39177500 176.512 -275.29 -182.263 -275.29 62.016 -343.073 -182.263 -343.073 195.264 GPRESSURE: 39177500 95.5416 -142.556 -227.914 -72.1486 177.024 -288.167 -84.7143 -259.268 167.111 PRESSAVG: 39177500 17.5365 -19.3669 43.6329 -19.3669 -32.7991 18.0794 43.6329 18.0794 2.56075 GPRESSAVG: 39177500 16.6408 -18.849 43.6925 -18.168 -32.5469 16.4587 44.0223 16.7558 0.631674 TIMING: 39177500 CPU: 4472.39, 0.0093685/step Wall: 4472.39, 0.0093685/step, 28.164 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39177500 1889.5998 10380.0267 6964.8000 86.3281 -81740.2640 649.2178 0.0000 0.0000 24369.6003 -37400.6913 309.6921 -61770.2916 -37220.2152 309.6127 144.5973 146.5590 348931.8483 -4.2340 -5.0915 PRESSURE: 39178000 201.66 -160.737 -137.534 -160.737 83.5152 -144.123 -137.534 -144.123 102.284 GPRESSURE: 39178000 124.968 -438.258 -103.609 -158.106 248.71 -150.468 1.06816 5.59723 16.8005 PRESSAVG: 39178000 3.25097 50.439 -24.2479 50.439 0.123527 -4.24343 -24.2479 -4.24343 -24.3119 GPRESSAVG: 39178000 5.04088 51.0149 -24.2153 49.8478 -0.579216 -3.46109 -24.4779 -6.47798 -22.6196 TIMING: 39178000 CPU: 4477.07, 0.00935501/step Wall: 4477.07, 0.00935501/step, 28.1222 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39178000 1871.4974 10488.5898 6910.7462 93.9237 -81659.1028 580.4948 0.0000 0.0000 24202.5983 -37511.2527 307.5698 -61713.8510 -37329.1586 308.8705 129.1533 130.1595 349633.7714 -6.9791 -6.0526 PRESSURE: 39178500 288.337 -105.546 172.242 -105.546 56.2055 -179.275 172.242 -179.275 684.147 GPRESSURE: 39178500 261.74 -174.099 135.189 -293.365 91.8801 -114.732 314.216 -161.27 743.642 PRESSAVG: 39178500 12.2121 21.3819 48.1053 21.3819 -30.8138 49.5913 48.1053 49.5913 -7.60748 GPRESSAVG: 39178500 12.4032 20.6285 47.1114 21.5163 -31.5902 49.6709 49.5332 49.2488 -5.79691 TIMING: 39178500 CPU: 4481.78, 0.00941497/step Wall: 4481.78, 0.00941497/step, 28.3011 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39178500 1924.4171 10595.5456 6950.0864 86.2866 -81593.6849 717.3194 0.0000 0.0000 24490.7340 -36829.2957 311.2314 -61320.0297 -36667.3258 309.5178 342.8965 365.7541 349786.8897 -8.7364 -8.3280 LDB: ============= START OF LOAD BALANCING ============== 4484.24 LDB: ============== END OF LOAD BALANCING =============== 4484.24 LDB: =============== DONE WITH MIGRATION ================ 4484.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4484.62 LDB: Largest compute 454 load 0.042712 is 13.0% of average load 0.329242 LDB: Average compute 0.011236 is 3.4% of average load 0.329242 LDB: TIME 4484.62 LOAD: AVG 0.329242 MAX 0.364558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4484.62 LOAD: AVG 0.329242 MAX 0.364558 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4484.62 LOAD: AVG 0.329242 MAX 0.346861 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4484.63 LDB: =============== DONE WITH MIGRATION ================ 4484.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 39179000 89.6533 213.973 -70.3119 213.973 92.0708 133.946 -70.3119 133.946 88.1554 GPRESSURE: 39179000 160.752 92.7054 -150.591 16.6256 78.7932 -34.0641 1.37989 147.253 119.275 PRESSAVG: 39179000 31.1694 -50.3841 -14.4925 -50.3841 2.20567 46.9701 -14.4925 46.9701 -21.1565 GPRESSAVG: 39179000 30.3878 -49.0434 -14.1635 -50.0835 2.34125 48.5525 -14.3546 46.5384 -21.2409 TIMING: 39179000 CPU: 4486.46, 0.00935667/step Wall: 4486.46, 0.00935667/step, 28.1246 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39179000 1942.5846 10417.5482 7018.2362 83.3697 -81595.1976 586.7260 0.0000 0.0000 24456.7250 -37090.0078 310.7992 -61546.7328 -36914.0304 310.4719 89.9598 119.6066 349818.4414 4.0729 3.8294 PRESSURE: 39179500 -486.993 146.492 -239.61 146.492 153.961 52.6451 -239.61 52.6451 88.5914 GPRESSURE: 39179500 -475.284 120.38 10.5841 235.101 241.121 -31.9334 -302.277 59.4587 71.9681 PRESSAVG: 39179500 -25.3635 -28.6631 -32.4665 -28.6631 52.8085 -11.8586 -32.4665 -11.8586 2.40864 GPRESSAVG: 39179500 -23.9842 -29.3738 -33.3489 -28.4655 52.3242 -11.6698 -34.7493 -12.7085 3.58503 TIMING: 39179500 CPU: 4491.12, 0.00933413/step Wall: 4491.12, 0.00933413/step, 28.0555 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39179500 1889.3996 10488.3270 6936.6489 86.0351 -81423.1574 437.8013 0.0000 0.0000 24296.8776 -37288.0680 308.7679 -61584.9456 -37113.1520 309.6855 -81.4804 -54.0651 349999.2107 9.9512 10.6417 WRITING COORDINATES TO DCD FILE AT STEP 39180000 WRITING COORDINATES TO RESTART FILE AT STEP 39180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39180000 -353.922 10.3718 -133.174 10.3718 -670.473 -60.579 -133.174 -60.579 108.318 GPRESSURE: 39180000 -352.492 68.2937 -115.352 -46.7282 -616.519 -72.6063 -72.7883 -102.151 172.564 PRESSAVG: 39180000 -46.6392 8.12631 -4.5277 8.12631 30.261 -4.24667 -4.5277 -4.24667 13.5731 GPRESSAVG: 39180000 -46.8826 8.77655 -5.42353 7.3595 30.8935 -5.31955 -4.39993 -4.67697 13.2283 TIMING: 39180000 CPU: 4495.8, 0.00936482/step Wall: 4495.8, 0.00936482/step, 28.1465 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39180000 1969.6302 10413.9559 6936.1782 90.7858 -81528.2961 419.8009 0.0000 0.0000 24308.6886 -37389.2564 308.9180 -61697.9450 -37204.0923 310.0142 -305.3589 -265.4824 350835.4844 -0.9350 -0.9203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39180000 LDB: ============= START OF LOAD BALANCING ============== 4499.21 LDB: ============== END OF LOAD BALANCING =============== 4499.21 LDB: =============== DONE WITH MIGRATION ================ 4499.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4499.58 LDB: Largest compute 788 load 0.044251 is 13.4% of average load 0.329695 LDB: Average compute 0.011242 is 3.4% of average load 0.329695 LDB: TIME 4499.58 LOAD: AVG 0.329695 MAX 0.354535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4499.58 LOAD: AVG 0.329695 MAX 0.354535 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4499.59 LOAD: AVG 0.329695 MAX 0.347332 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4499.59 LDB: =============== DONE WITH MIGRATION ================ 4499.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 39180500 457.112 32.0447 -124.964 32.0447 557.33 545.422 -124.964 545.422 -398.414 GPRESSURE: 39180500 559.349 32.8824 -173.535 220.307 490.582 380.621 -85.2573 424.944 -309.177 PRESSAVG: 39180500 15.0145 -20.4769 -23.6527 -20.4769 5.53893 7.30111 -23.6527 7.30111 -15.4073 GPRESSAVG: 39180500 16.5204 -19.7954 -25.7136 -17.9255 5.27341 6.36601 -22.5071 7.43407 -15.0987 TIMING: 39180500 CPU: 4500.48, 0.00935631/step Wall: 4500.48, 0.00935631/step, 28.1196 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39180500 1858.6715 10426.3141 7010.3949 99.9340 -81608.8235 635.1614 0.0000 0.0000 24244.9581 -37333.3896 308.1081 -61578.3477 -37157.2041 309.2834 205.3428 246.9181 348038.0127 1.7154 2.2317 PRESSURE: 39181000 -201.845 -54.8242 427.037 -54.8242 0.691376 39.9381 427.037 39.9381 150.276 GPRESSURE: 39181000 -181.87 -13.524 363.451 175.25 19.4052 32.4262 245.832 -102.026 205.049 PRESSAVG: 39181000 37.8277 53.9277 -5.96129 53.9277 35.3997 77.646 -5.96129 77.646 41.1407 GPRESSAVG: 39181000 37.2677 53.6053 -4.80395 53.932 34.2316 77.4144 -4.32288 77.6307 38.6999 TIMING: 39181000 CPU: 4505.18, 0.00938558/step Wall: 4505.18, 0.00938558/step, 28.2063 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39181000 1930.3634 10452.6224 6929.3579 87.0289 -81361.0168 454.5598 0.0000 0.0000 24244.0914 -37262.9931 308.0971 -61507.0845 -37085.7814 309.8361 -16.9590 14.1948 349171.8157 38.1227 36.7331 PRESSURE: 39181500 165.679 -163.812 -326.692 -163.812 -290.477 -276.037 -326.692 -276.037 77.7403 GPRESSURE: 39181500 20.2741 -62.4524 -296.435 -207.332 -191.846 -369.742 -279.424 -244.901 171.651 PRESSAVG: 39181500 41.9365 -0.349894 31.0125 -0.349894 35.0584 52.0029 31.0125 52.0029 2.4649 GPRESSAVG: 39181500 42.0003 -0.272435 31.038 -0.282374 34.6438 50.98 29.1833 54.7448 3.10012 TIMING: 39181500 CPU: 4509.88, 0.00940168/step Wall: 4509.88, 0.00940168/step, 28.2534 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39181500 1926.8244 10472.5098 6978.0152 90.8771 -81365.3826 351.4116 0.0000 0.0000 24414.3235 -37131.4209 310.2604 -61545.7444 -36954.2863 310.1981 -15.6859 0.0263 348124.5951 26.4866 26.5814 LDB: ============= START OF LOAD BALANCING ============== 4514.22 LDB: ============== END OF LOAD BALANCING =============== 4514.22 LDB: =============== DONE WITH MIGRATION ================ 4514.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4514.59 LDB: Largest compute 854 load 0.045114 is 13.7% of average load 0.330073 LDB: Average compute 0.011264 is 3.4% of average load 0.330073 LDB: TIME 4514.6 LOAD: AVG 0.330073 MAX 0.361945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4514.6 LOAD: AVG 0.330073 MAX 0.361945 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4514.6 LOAD: AVG 0.330073 MAX 0.347763 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4514.61 LDB: =============== DONE WITH MIGRATION ================ 4514.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39182000 -264.492 -377.79 -110.27 -377.79 -46.4406 -113.32 -110.27 -113.32 71.5445 GPRESSURE: 39182000 -151.887 -390.781 -37.8218 -102.743 -157.254 -52.3648 -188.004 267.161 81.9659 PRESSAVG: 39182000 -36.8105 18.507 34.9 18.507 4.91534 53.3042 34.9 53.3042 -3.16552 GPRESSAVG: 39182000 -36.7404 16.7477 34.1081 18.0054 5.15626 54.002 34.1995 53.4522 -3.90065 TIMING: 39182000 CPU: 4514.59, 0.0094323/step Wall: 4514.59, 0.0094323/step, 28.3441 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39182000 1863.2020 10506.1380 6940.0593 93.2759 -81137.2668 366.3768 0.0000 0.0000 24338.4913 -37029.7234 309.2967 -61368.2147 -36863.1322 310.6385 -79.7960 -75.7250 351378.0319 -11.6869 -11.8282 PRESSURE: 39182500 201.496 -344.946 260.595 -344.946 37.6523 -93.902 260.595 -93.902 65.9126 GPRESSURE: 39182500 286.052 -454.003 201.272 -119.274 47.6595 -48.5982 240.206 -81.8416 15.4 PRESSAVG: 39182500 -14.6942 -0.805605 -23.197 -0.805605 -3.88173 38.3685 -23.197 38.3685 -23.0082 GPRESSAVG: 39182500 -16.9403 -1.32421 -21.9662 -4.01922 -4.8745 35.3602 -24.1295 37.5267 -22.0016 TIMING: 39182500 CPU: 4519.26, 0.00933863/step Wall: 4519.26, 0.00933863/step, 28.0613 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39182500 1900.6548 10460.1919 6953.6214 84.5519 -81551.6498 618.7289 0.0000 0.0000 24411.7161 -37122.1847 310.2273 -61533.9008 -36955.4388 310.0235 101.6868 116.3705 351259.7683 -13.8614 -14.6055 PRESSURE: 39183000 -178.311 276.738 -195.217 276.738 -965.485 258.354 -195.217 258.354 -383.485 GPRESSURE: 39183000 7.80384 189.386 -202.795 144.692 -907.501 334.275 -267.277 125.211 -561.618 PRESSAVG: 39183000 -23.9434 -30.6052 20.2584 -30.6052 -39.9886 -29.2654 20.2584 -29.2654 -3.44185 GPRESSAVG: 39183000 -20.9889 -32.458 20.1999 -29.5704 -40.7467 -29.3673 19.6204 -30.3834 -4.33154 TIMING: 39183000 CPU: 4523.97, 0.00941082/step Wall: 4523.97, 0.00941082/step, 28.2769 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39183000 1906.9355 10439.3585 7032.1779 82.7495 -81319.8700 501.2927 0.0000 0.0000 24121.8676 -37235.4884 306.5438 -61357.3560 -37065.1219 309.6327 -509.0940 -487.1049 349010.3635 -22.4580 -22.0224 LDB: ============= START OF LOAD BALANCING ============== 4529.22 LDB: ============== END OF LOAD BALANCING =============== 4529.22 LDB: =============== DONE WITH MIGRATION ================ 4529.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4529.6 LDB: Largest compute 3084 load 0.042002 is 12.7% of average load 0.330425 LDB: Average compute 0.011238 is 3.4% of average load 0.330425 LDB: TIME 4529.6 LOAD: AVG 0.330425 MAX 0.355617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4529.6 LOAD: AVG 0.330425 MAX 0.355617 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4529.61 LOAD: AVG 0.330425 MAX 0.348083 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4529.61 LDB: =============== DONE WITH MIGRATION ================ 4529.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39183500 223.264 -0.774329 -20.1942 -0.774329 -127.537 318.175 -20.1942 318.175 -979.011 GPRESSURE: 39183500 253.857 -124.122 -84.7323 128.497 -41.9356 461.98 -19.9192 240.567 -1027.24 PRESSAVG: 39183500 -10.7813 20.1254 23.3518 20.1254 4.80143 -41.1895 23.3518 -41.1895 -5.34936 GPRESSAVG: 39183500 -10.4754 22.1037 21.7808 17.1088 4.9633 -43.0459 23.1059 -40.045 -6.68791 TIMING: 39183500 CPU: 4528.66, 0.00937589/step Wall: 4528.66, 0.00937589/step, 28.1706 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39183500 1950.7916 10426.2144 6953.0452 86.4994 -81421.4554 408.3746 0.0000 0.0000 24339.6092 -37256.9211 309.3109 -61596.5303 -37088.3776 309.9470 -294.4281 -271.7724 350004.1433 -3.7764 -4.0667 PRESSURE: 39184000 -700.001 -382.293 161.939 -382.293 -584.515 -35.2923 161.939 -35.2923 -285.687 GPRESSURE: 39184000 -593.942 -346.09 220.926 -431.062 -668.616 1.05625 7.82327 5.66767 -208.58 PRESSAVG: 39184000 29.7859 17.2265 38.3803 17.2265 -25.889 8.10802 38.3803 8.10802 16.4043 GPRESSAVG: 39184000 28.6712 14.3864 39.3806 19.7063 -24.9167 9.47677 37.7205 8.06217 18.641 TIMING: 39184000 CPU: 4533.32, 0.00933573/step Wall: 4533.32, 0.00933573/step, 28.0487 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39184000 1961.8447 10289.2347 6957.5993 97.5347 -81720.6711 544.3467 0.0000 0.0000 24415.6834 -37454.4276 310.2777 -61870.1110 -37254.6482 310.2560 -523.4007 -490.3790 349823.7327 6.7671 7.4652 PRESSURE: 39184500 -38.702 74.0228 81.9132 74.0228 -324.484 -221.468 81.9132 -221.468 -106.092 GPRESSURE: 39184500 -1.31392 -86.2724 141.601 174.666 -288.989 -142.261 183.725 -75.4143 -204.385 PRESSAVG: 39184500 -46.0257 39.1339 -19.4448 39.1339 -5.21791 -57.989 -19.4448 -57.989 -4.4384 GPRESSAVG: 39184500 -45.2468 37.479 -20.3097 37.0585 -1.72463 -56.4216 -18.1054 -58.6214 -4.48639 TIMING: 39184500 CPU: 4538.03, 0.00940497/step Wall: 4538.03, 0.00940497/step, 28.2554 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39184500 1966.6505 10467.3363 6929.6411 80.9592 -81852.4941 630.2434 0.0000 0.0000 24432.5830 -37345.0807 310.4924 -61777.6637 -37169.7154 309.1366 -156.4260 -164.8960 349027.1815 -18.5607 -17.1526 LDB: ============= START OF LOAD BALANCING ============== 4544.27 LDB: ============== END OF LOAD BALANCING =============== 4544.27 LDB: =============== DONE WITH MIGRATION ================ 4544.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4544.65 LDB: Largest compute 3020 load 0.044053 is 13.3% of average load 0.330912 LDB: Average compute 0.011313 is 3.4% of average load 0.330912 LDB: TIME 4544.65 LOAD: AVG 0.330912 MAX 0.359908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4544.65 LOAD: AVG 0.330912 MAX 0.359908 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4544.66 LOAD: AVG 0.330912 MAX 0.348752 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4544.66 LDB: =============== DONE WITH MIGRATION ================ 4544.66 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39185000 WRITING COORDINATES TO RESTART FILE AT STEP 39185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39185000 -300.723 -408.517 -129.076 -408.517 715.552 -262.465 -129.076 -262.465 79.8545 GPRESSURE: 39185000 -157.202 -197.994 -76.445 -464.792 659.716 -28.9999 -83.4533 -167.663 92.9958 PRESSAVG: 39185000 -3.07317 -41.5643 90.8462 -41.5643 34.2035 28.1425 90.8462 28.1425 0.573861 GPRESSAVG: 39185000 -3.13025 -40.1956 88.8741 -42.5383 35.7995 26.5582 91.8235 28.2665 -1.68553 TIMING: 39185000 CPU: 4542.77, 0.00948623/step Wall: 4542.77, 0.00948623/step, 28.4982 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39185000 1936.6172 10352.0900 6941.9477 88.2063 -81611.2994 480.3322 0.0000 0.0000 24460.6694 -37351.4367 310.8494 -61812.1061 -37168.9608 309.5159 164.8946 198.5032 347321.7245 10.5681 10.3279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39185000 PRESSURE: 39185500 260.707 -123.386 98.7763 -123.386 840.11 -173.579 98.7763 -173.579 -192.701 GPRESSURE: 39185500 310.046 39.4818 154.336 -250.392 799.555 -202.041 0.989243 -127.634 -205.413 PRESSAVG: 39185500 29.0485 6.62392 40.5185 6.62392 20.9478 13.3282 40.5185 13.3282 6.72916 GPRESSAVG: 39185500 28.8659 5.10456 40.3278 7.82369 21.088 12.3153 41.7077 12.669 5.81613 TIMING: 39185500 CPU: 4547.45, 0.00935411/step Wall: 4547.45, 0.00935411/step, 28.1 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39185500 1954.4522 10490.5446 6894.1232 86.2260 -81850.2052 731.2955 0.0000 0.0000 24090.0941 -37603.4696 306.1401 -61693.5637 -37437.3253 309.1940 302.7055 301.3961 348111.8547 18.9085 18.5900 PRESSURE: 39186000 -449.123 -381.026 274.79 -381.026 83.8498 -411.287 274.79 -411.287 28.0233 GPRESSURE: 39186000 -382.644 -277.654 196.167 -369.362 -99.6855 -327.778 266.575 -323.04 162.515 PRESSAVG: 39186000 -1.23678 -84.7194 -40.0183 -84.7194 29.076 -19.793 -40.0183 -19.793 24.6051 GPRESSAVG: 39186000 -0.671936 -85.5442 -41.3545 -85.1477 30.1301 -19.1297 -39.9426 -20.1593 23.3457 TIMING: 39186000 CPU: 4552.09, 0.00929482/step Wall: 4552.09, 0.00929482/step, 27.9206 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39186000 1886.2169 10409.3312 6942.8056 90.7658 -81589.4380 513.5810 0.0000 0.0000 24417.2330 -37329.5046 310.2974 -61746.7376 -37150.4936 308.8393 -112.4167 -106.6048 349417.6534 17.4814 17.6013 PRESSURE: 39186500 -730.549 7.02205 260.935 7.02205 -534.874 -332.665 260.935 -332.665 141.051 GPRESSURE: 39186500 -770.755 14.1561 266.266 -123.821 -477.047 -142.916 87.4149 -227.971 128 PRESSAVG: 39186500 46.7032 -76.788 -71.1302 -76.788 5.52508 -46.8536 -71.1302 -46.8536 -17.0757 GPRESSAVG: 39186500 46.4271 -76.9489 -70.8645 -75.5828 5.03329 -47.3052 -70.0077 -45.9347 -17.0237 TIMING: 39186500 CPU: 4556.72, 0.0092591/step Wall: 4556.72, 0.0092591/step, 27.812 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39186500 1941.6191 10468.0684 6956.2178 87.0838 -81423.0718 386.4956 0.0000 0.0000 24295.5844 -37288.0027 308.7514 -61583.5871 -37107.0535 309.7416 -374.7906 -373.2674 350550.4013 11.7175 11.4789 LDB: ============= START OF LOAD BALANCING ============== 4559.19 LDB: ============== END OF LOAD BALANCING =============== 4559.19 LDB: =============== DONE WITH MIGRATION ================ 4559.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4559.56 LDB: Largest compute 1118 load 0.043739 is 13.3% of average load 0.329917 LDB: Average compute 0.011276 is 3.4% of average load 0.329917 LDB: TIME 4559.57 LOAD: AVG 0.329917 MAX 0.356695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4559.57 LOAD: AVG 0.329917 MAX 0.356695 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4559.57 LOAD: AVG 0.329917 MAX 0.34784 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4559.57 LDB: =============== DONE WITH MIGRATION ================ 4559.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39187000 -88.943 64.1861 -18.4834 64.1861 -209.18 -361.324 -18.4834 -361.324 -699.839 GPRESSURE: 39187000 -8.50475 104.768 -167.736 -5.20982 -121.667 -152.557 277.939 -437.644 -780.973 PRESSAVG: 39187000 -38.8297 -31.0413 -8.71198 -31.0413 45.6284 -62.7781 -8.71198 -62.7781 1.37355 GPRESSAVG: 39187000 -40.2867 -32.6281 -7.61479 -33.5927 46.1995 -61.2014 -6.57281 -63.951 2.52248 TIMING: 39187000 CPU: 4561.37, 0.00929836/step Wall: 4561.37, 0.00929836/step, 27.9287 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39187000 1894.3305 10452.9302 6947.2360 97.1121 -81257.3819 437.6672 0.0000 0.0000 24332.8672 -37095.2387 309.2252 -61428.1059 -36916.1674 309.1797 -332.6540 -303.7148 351843.4815 2.7241 2.8118 PRESSURE: 39187500 353.973 -186.33 -189.322 -186.33 230.366 -109.934 -189.322 -109.934 563.145 GPRESSURE: 39187500 560.437 -81.1862 -267.047 -108.27 150.593 29.4823 -245.85 -120.272 436.713 PRESSAVG: 39187500 -4.99583 -48.5641 -21.8395 -48.5641 7.7581 -32.0526 -21.8395 -32.0526 20.35 GPRESSAVG: 39187500 -3.81822 -50.4736 -23.3656 -46.9374 6.94009 -30.9326 -20.6293 -32.9002 19.9932 TIMING: 39187500 CPU: 4566.03, 0.00931334/step Wall: 4566.03, 0.00931334/step, 27.9724 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39187500 1926.6308 10646.7290 6939.4549 83.2633 -81471.7792 704.0464 0.0000 0.0000 24199.0177 -36972.6370 307.5243 -61171.6547 -36804.5507 310.4827 382.4949 382.5809 350006.8948 7.7041 7.7050 PRESSURE: 39188000 -635.939 -94.3949 2.15207 -94.3949 -495.778 89.6883 2.15207 89.6883 -92.7824 GPRESSURE: 39188000 -486.035 -83.0109 211.742 -27.5454 -453.085 -74.734 -58.2934 3.92793 -246.848 PRESSAVG: 39188000 -55.1173 -18.2132 9.81227 -18.2132 59.8298 -44.4984 9.81227 -44.4984 38.3873 GPRESSAVG: 39188000 -55.9825 -18.8715 10.6687 -19.7841 59.3353 -44.0426 9.64511 -43.0261 39.4893 TIMING: 39188000 CPU: 4570.68, 0.00929346/step Wall: 4570.68, 0.00929346/step, 27.9114 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39188000 1917.4090 10484.2125 6930.3398 94.2770 -81492.8790 346.0828 0.0000 0.0000 24592.5521 -37128.0058 312.5254 -61720.5580 -36958.5332 310.7521 -408.1664 -395.3225 349452.1236 14.3666 14.2807 LDB: ============= START OF LOAD BALANCING ============== 4574.06 LDB: ============== END OF LOAD BALANCING =============== 4574.06 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4574.06 LDB: ============= START OF LOAD BALANCING ============== 4574.44 LDB: Largest compute 3084 load 0.043405 is 13.1% of average load 0.330767 LDB: Average compute 0.011278 is 3.4% of average load 0.330767 LDB: TIME 4574.44 LOAD: AVG 0.330767 MAX 0.356415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4574.44 LOAD: AVG 0.330767 MAX 0.356415 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4574.44 LOAD: AVG 0.330767 MAX 0.348755 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4574.45 LDB: =============== DONE WITH MIGRATION ================ 4574.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 39188500 -256.743 -69.3824 55.3263 -69.3824 -394.462 42.1786 55.3263 42.1786 -96.5503 GPRESSURE: 39188500 -244.791 38.9221 13.5438 38.2598 -398.782 136.815 27.7452 63.622 -121.559 PRESSAVG: 39188500 6.46651 -6.55483 -35.1816 -6.55483 11.5651 -16.4797 -35.1816 -16.4797 10.2787 GPRESSAVG: 39188500 7.16905 -6.36312 -37.5699 -6.09443 10.5335 -15.8054 -35.6478 -18.0273 11.1433 TIMING: 39188500 CPU: 4575.33, 0.00931208/step Wall: 4575.33, 0.00931208/step, 27.966 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39188500 1921.3185 10357.8654 6973.7909 86.0182 -81410.5444 447.8437 0.0000 0.0000 24326.8904 -37296.8174 309.1493 -61623.7077 -37118.9523 309.5682 -249.2520 -255.0441 351242.7643 9.4368 9.6153 PRESSURE: 39189000 -376.893 -163.142 -278.292 -163.142 -440.421 -89.3469 -278.292 -89.3469 -534.397 GPRESSURE: 39189000 -388.896 -111.363 -303.359 -216.244 -326.235 -104.005 -79.2727 -186.443 -574.562 PRESSAVG: 39189000 5.01333 10.3542 25.7094 10.3542 -60.9747 -39.2088 25.7094 -39.2088 -10.7469 GPRESSAVG: 39189000 6.37458 11.5636 25.4741 9.59916 -60.2881 -39.5268 25.1805 -38.6477 -10.1705 TIMING: 39189000 CPU: 4580.02, 0.00938642/step Wall: 4580.02, 0.00938642/step, 28.1879 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39189000 1930.4904 10435.8106 6882.7368 92.4926 -81482.1116 555.7421 0.0000 0.0000 24528.1646 -37056.6746 311.7071 -61584.8392 -36873.5732 309.8739 -450.5705 -429.8975 349847.5488 -22.2361 -21.3613 PRESSURE: 39189500 477.412 -110.638 142.718 -110.638 749.309 70.3028 142.718 70.3028 -165.539 GPRESSURE: 39189500 482.775 138.877 238.903 88.2897 807.559 234.472 189.157 340.235 -258.974 PRESSAVG: 39189500 -42.8347 -44.0425 36.0702 -44.0425 17.0455 -49.4171 36.0702 -49.4171 14.3941 GPRESSAVG: 39189500 -43.8061 -45.8933 34.7073 -43.9515 17.8082 -47.6699 38.4225 -51.1108 14.4929 TIMING: 39189500 CPU: 4584.68, 0.00931929/step Wall: 4584.68, 0.00931929/step, 27.9851 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39189500 1850.6269 10563.3639 6952.4335 85.8006 -81157.4462 494.4241 0.0000 0.0000 24402.4484 -36808.3490 310.1095 -61210.7973 -36625.7164 310.9196 353.7271 343.7869 350120.2222 -3.7984 -3.8350 LDB: ============= START OF LOAD BALANCING ============== 4589 LDB: ============== END OF LOAD BALANCING =============== 4589 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4589 LDB: ============= START OF LOAD BALANCING ============== 4589.37 LDB: Largest compute 282 load 0.042636 is 12.9% of average load 0.329391 LDB: Average compute 0.011277 is 3.4% of average load 0.329391 LDB: TIME 4589.37 LOAD: AVG 0.329391 MAX 0.35698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4589.38 LOAD: AVG 0.329391 MAX 0.35698 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4589.38 LOAD: AVG 0.329391 MAX 0.347021 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4589.38 LDB: =============== DONE WITH MIGRATION ================ 4589.38 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39190000 WRITING COORDINATES TO RESTART FILE AT STEP 39190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39190000 202.022 -181.521 -125.517 -181.521 162.452 359.523 -125.517 359.523 49.888 GPRESSURE: 39190000 352.601 -144.923 -169.737 -112.069 155.23 184.833 21.4227 286.639 29.7857 PRESSAVG: 39190000 10.0981 -67.9813 5.53258 -67.9813 24.7962 93.9268 5.53258 93.9268 3.35619 GPRESSAVG: 39190000 11.1277 -68.2997 6.22221 -67.3542 26.0368 93.435 4.47314 92.9006 3.13202 TIMING: 39190000 CPU: 4589.35, 0.00932753/step Wall: 4589.35, 0.00932753/step, 28.0085 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39190000 1846.0268 10417.7913 6926.9924 91.2475 -81704.7286 666.9796 0.0000 0.0000 24627.6204 -37128.0706 312.9710 -61755.6910 -36949.3327 310.0981 138.1207 179.2057 348943.5900 12.7502 13.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39190000 PRESSURE: 39190500 -185.98 -236.073 -216.822 -236.073 -606.237 -296.572 -216.822 -296.572 319.462 GPRESSURE: 39190500 -174.893 -117.691 -277.403 -202.114 -695.947 -302.883 -230.67 -497.041 474.881 PRESSAVG: 39190500 60.2071 -28.6576 8.32468 -28.6576 -49.6683 6.96363 8.32468 6.96363 11.8493 GPRESSAVG: 39190500 59.8471 -29.6384 8.72544 -28.0994 -49.3684 5.92226 8.07903 6.54894 12.0289 TIMING: 39190500 CPU: 4594.05, 0.00940249/step Wall: 4594.05, 0.00940249/step, 28.2323 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39190500 1910.5283 10475.3025 6940.5525 86.8930 -81374.7151 388.0363 0.0000 0.0000 24411.4329 -37161.9696 310.2237 -61573.4025 -36986.0427 309.8004 -157.5852 -131.9862 350797.7125 7.4627 7.5025 PRESSURE: 39191000 -398.025 -31.5953 158.136 -31.5953 278.295 -251.046 158.136 -251.046 4.3465 GPRESSURE: 39191000 -299.925 -92.9583 126.445 -93.9762 261.364 -213.093 290.96 -276.631 14.2215 PRESSAVG: 39191000 2.96503 -80.4141 -17.4914 -80.4141 -12.969 -37.1165 -17.4914 -37.1165 7.97542 GPRESSAVG: 39191000 2.49629 -79.1677 -18.3637 -81.4795 -13.0598 -36.7356 -17.2859 -37.2595 9.51647 TIMING: 39191000 CPU: 4598.71, 0.00932441/step Wall: 4598.71, 0.00932441/step, 27.9966 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39191000 1893.8087 10441.4446 6909.3549 84.6458 -81113.4749 370.5298 0.0000 0.0000 24257.5248 -37156.1663 308.2678 -61413.6911 -36979.1930 308.9514 -38.4612 -8.1131 350530.5281 -0.6762 -0.3490 LDB: ============= START OF LOAD BALANCING ============== 4604.02 LDB: ============== END OF LOAD BALANCING =============== 4604.02 LDB: =============== DONE WITH MIGRATION ================ 4604.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4604.4 LDB: Largest compute 3083 load 0.044515 is 13.5% of average load 0.328804 LDB: Average compute 0.011248 is 3.4% of average load 0.328804 LDB: TIME 4604.4 LOAD: AVG 0.328804 MAX 0.356465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4604.4 LOAD: AVG 0.328804 MAX 0.356465 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4604.4 LOAD: AVG 0.328804 MAX 0.346436 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4604.41 LDB: =============== DONE WITH MIGRATION ================ 4604.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 39191500 70.2692 63.7731 259.134 63.7731 19.6862 -4.44966 259.134 -4.44966 -200.259 GPRESSURE: 39191500 65.4289 62.4988 363.532 142.997 118.115 -29.408 371.108 73.2174 -220.004 PRESSAVG: 39191500 -21.9731 -28.1078 -24.2653 -28.1078 98.2278 5.06806 -24.2653 5.06806 -0.999302 GPRESSAVG: 39191500 -21.2655 -27.5115 -25.3655 -27.6616 97.1241 3.54129 -23.0673 5.0609 -2.05564 TIMING: 39191500 CPU: 4603.43, 0.00943763/step Wall: 4603.43, 0.00943763/step, 28.3352 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39191500 1915.7242 10469.5761 6926.9026 90.0627 -81047.9316 409.5179 0.0000 0.0000 24499.4660 -36736.6821 311.3424 -61236.1480 -36561.9384 310.8450 -36.7678 -12.1534 350198.0821 25.0851 24.6010 PRESSURE: 39192000 341.566 117.049 -43.925 117.049 -151.357 274.463 -43.925 274.463 -65.169 GPRESSURE: 39192000 393.92 368.206 36.4816 129.649 -49.917 164.012 -8.18303 310.035 -126.195 PRESSAVG: 39192000 -36.0422 -47.7858 -9.14813 -47.7858 55.3324 20.2698 -9.14813 20.2698 3.61472 GPRESSAVG: 39192000 -35.8819 -45.5257 -7.20365 -46.9957 54.1882 23.3135 -9.68221 21.2307 5.22091 TIMING: 39192000 CPU: 4608.11, 0.00934941/step Wall: 4608.11, 0.00934941/step, 28.069 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39192000 1900.7982 10496.4042 6892.0857 93.8220 -81401.3769 624.3523 0.0000 0.0000 24366.7309 -37027.1836 309.6556 -61393.9145 -36853.3880 311.4378 41.6799 72.6028 350955.5668 7.6350 7.8424 PRESSURE: 39192500 50.3923 0.236165 96.7375 0.236165 241.724 545.111 96.7375 545.111 360.002 GPRESSURE: 39192500 100.142 160.099 173.677 -61.2066 282.824 349.254 135.579 562.185 391.477 PRESSAVG: 39192500 0.986009 -40.914 -14.219 -40.914 29.4894 61.5385 -14.219 61.5385 -21.1036 GPRESSAVG: 39192500 2.02275 -41.7152 -13.719 -39.3409 28.8011 62.1213 -15.1002 60.8815 -20.6308 TIMING: 39192500 CPU: 4612.76, 0.00930845/step Wall: 4612.76, 0.00930845/step, 27.9447 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39192500 1946.2478 10479.4752 6913.6098 91.8787 -81557.9924 667.0761 0.0000 0.0000 24416.7546 -37042.9501 310.2913 -61459.7047 -36866.5500 309.9857 217.3730 258.1479 349680.5241 3.1240 3.3977 LDB: ============= START OF LOAD BALANCING ============== 4618.95 LDB: ============== END OF LOAD BALANCING =============== 4618.95 LDB: =============== DONE WITH MIGRATION ================ 4618.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4619.33 LDB: Largest compute 1140 load 0.042043 is 12.8% of average load 0.329224 LDB: Average compute 0.011203 is 3.4% of average load 0.329224 LDB: TIME 4619.34 LOAD: AVG 0.329224 MAX 0.367078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4619.34 LOAD: AVG 0.329224 MAX 0.367078 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4619.34 LOAD: AVG 0.329224 MAX 0.347005 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4619.34 LDB: =============== DONE WITH MIGRATION ================ 4619.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 39193000 -375.578 -193.094 -251.18 -193.094 16.0635 -74.606 -251.18 -74.606 -524.112 GPRESSURE: 39193000 -364.975 -162.631 -261.524 -226.161 126.537 4.93576 -199.478 -151.744 -584.855 PRESSAVG: 39193000 -38.4708 -40.1009 40.8639 -40.1009 24.5778 11.0949 40.8639 11.0949 16.6563 GPRESSAVG: 39193000 -37.8991 -41.1639 39.1188 -40.4291 24.8328 13.3964 41.2904 10.3396 16.3666 TIMING: 39193000 CPU: 4617.44, 0.00935616/step Wall: 4617.44, 0.00935616/step, 28.0867 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39193000 1934.7803 10343.9130 6954.8720 84.8542 -81240.6664 627.1332 0.0000 0.0000 24248.9771 -37046.1366 308.1592 -61295.1137 -36859.5174 310.2282 -294.5421 -274.4310 352191.9740 0.9211 1.1001 PRESSURE: 39193500 -57.9108 -9.75996 249.588 -9.75996 -320.553 49.2306 249.588 49.2306 49.6076 GPRESSURE: 39193500 36.6359 -117.871 198.905 38.2823 -326.548 -20.7644 396.763 137.361 35.9842 PRESSAVG: 39193500 -7.29627 6.62803 70.7493 6.62803 1.93594 34.3728 70.7493 34.3728 -5.55306 GPRESSAVG: 39193500 -7.30686 7.67089 69.947 7.28127 4.05596 35.4959 70.3958 34.8627 -6.0608 TIMING: 39193500 CPU: 4622.08, 0.00929214/step Wall: 4622.08, 0.00929214/step, 27.8932 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39193500 1868.2659 10476.4242 6914.6086 94.4193 -81570.8054 639.7458 0.0000 0.0000 24435.8122 -37141.5295 310.5335 -61577.3417 -36964.1890 309.8868 -109.6187 -84.6427 350400.2295 -3.6378 -3.1039 PRESSURE: 39194000 238.198 -218.092 -36.7475 -218.092 -68.3123 364.763 -36.7475 364.763 -496.101 GPRESSURE: 39194000 172.503 -349.499 -110.254 -167.133 15.5346 272.174 37.0871 155.579 -440.804 PRESSAVG: 39194000 -61.3825 -32.5798 47.8865 -32.5798 41.4016 -9.57855 47.8865 -9.57855 1.10441 GPRESSAVG: 39194000 -60.5061 -31.2858 48.4759 -34.107 40.733 -9.32209 51.0746 -8.0412 3.14735 TIMING: 39194000 CPU: 4626.74, 0.00931355/step Wall: 4626.74, 0.00931355/step, 27.9562 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39194000 1871.3105 10405.8296 6969.6658 98.9486 -81331.6532 524.6337 0.0000 0.0000 24313.4720 -37147.7929 308.9788 -61461.2649 -36977.2983 309.3636 -108.7383 -84.2555 350128.8556 -6.2922 -5.5419 PRESSURE: 39194500 363.99 45.4254 -341.622 45.4254 219.281 -66.0557 -341.622 -66.0557 422.848 GPRESSURE: 39194500 465.971 120.599 -356.975 -57.4272 178.023 -12.6387 -502.76 12.8214 375.797 PRESSAVG: 39194500 -18.1441 -48.5645 22.6732 -48.5645 9.91793 36.6604 22.6732 36.6604 9.80293 GPRESSAVG: 39194500 -17.2639 -48.8263 23.9732 -48.6989 11.0016 35.6629 22.1996 35.9892 8.77876 TIMING: 39194500 CPU: 4631.42, 0.0093617/step Wall: 4631.42, 0.0093617/step, 28.0994 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39194500 1923.9128 10547.5926 6908.3264 101.4636 -81387.5253 726.8634 0.0000 0.0000 24251.1917 -36928.1749 308.1873 -61179.3666 -36743.0627 311.4564 335.3732 339.9304 349345.4983 0.5256 0.8388 LDB: ============= START OF LOAD BALANCING ============== 4633.88 LDB: ============== END OF LOAD BALANCING =============== 4633.88 LDB: =============== DONE WITH MIGRATION ================ 4633.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4634.26 LDB: Largest compute 3084 load 0.042883 is 13.0% of average load 0.329538 LDB: Average compute 0.011258 is 3.4% of average load 0.329538 LDB: TIME 4634.26 LOAD: AVG 0.329538 MAX 0.359204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4634.26 LOAD: AVG 0.329538 MAX 0.359204 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4634.26 LOAD: AVG 0.329538 MAX 0.347122 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4634.27 LDB: =============== DONE WITH MIGRATION ================ 4634.27 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39195000 WRITING COORDINATES TO RESTART FILE AT STEP 39195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39195000 -277.746 -192.146 171.167 -192.146 383.152 -121.569 171.167 -121.569 -522.838 GPRESSURE: 39195000 -225.027 -331.416 112.935 -60.9083 380.2 -34.5242 89.5564 -61.3137 -526.42 PRESSAVG: 39195000 3.44128 33.0995 3.63834 33.0995 -17.9776 23.5937 3.63834 23.5937 16.1237 GPRESSAVG: 39195000 2.96274 36.0771 2.38862 33.7185 -17.4172 26.8217 2.3574 25.9635 15.4169 TIMING: 39195000 CPU: 4636.09, 0.00934302/step Wall: 4636.09, 0.00934303/step, 28.0421 hours remaining, 3799.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39195000 1918.1242 10365.7867 6910.3765 98.0777 -81305.2536 519.9325 0.0000 0.0000 24417.0249 -37075.9311 310.2947 -61492.9560 -36887.7898 311.1550 -139.1442 -123.7490 351401.0724 0.5291 0.3208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39195000 PRESSURE: 39195500 544.349 -195.741 -52.317 -195.741 -114.801 264.624 -52.317 264.624 129.479 GPRESSURE: 39195500 583.825 -302.097 -6.51759 -398.537 -12.153 217.616 -278.662 310.904 65.11 PRESSAVG: 39195500 -47.121 17.9736 63.4648 17.9736 53.4383 -2.15079 63.4648 -2.15079 1.55395 GPRESSAVG: 39195500 -47.6923 16.8564 63.9658 15.5461 53.3647 -2.38415 64.3037 -1.63562 1.27244 TIMING: 39195500 CPU: 4640.77, 0.00936175/step Wall: 4640.77, 0.00936175/step, 28.0969 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39195500 1847.5222 10466.7798 6886.3038 90.5975 -81468.2767 607.6533 0.0000 0.0000 24395.4619 -37173.9582 310.0207 -61569.4201 -36992.7907 310.6173 186.3423 212.2608 348665.6967 2.6238 2.3149 PRESSURE: 39196000 183.004 -202.823 66.8936 -202.823 473.904 168.685 66.8936 168.685 -353.277 GPRESSURE: 39196000 163.553 -235.308 60.5571 -206.85 435.308 138.95 -77.8082 82.3355 -228.641 PRESSAVG: 39196000 -34.6176 19.0529 16.712 19.0529 14.1435 7.87424 16.712 7.87424 -14.0559 GPRESSAVG: 39196000 -33.9198 18.5871 17.8601 22.0471 14.5448 9.86198 17.6875 5.55974 -14.2391 TIMING: 39196000 CPU: 4645.47, 0.00938393/step Wall: 4645.47, 0.00938393/step, 28.1622 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39196000 1937.3923 10526.1004 6870.6986 86.5410 -81644.1323 664.2362 0.0000 0.0000 24428.0107 -37131.1531 310.4343 -61559.1638 -36963.4445 310.0125 101.2103 123.4066 348918.9551 -11.5100 -11.2047 LDB: ============= START OF LOAD BALANCING ============== 4648.87 LDB: ============== END OF LOAD BALANCING =============== 4648.87 LDB: =============== DONE WITH MIGRATION ================ 4648.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4649.26 LDB: Largest compute 3083 load 0.043257 is 13.1% of average load 0.329203 LDB: Average compute 0.011251 is 3.4% of average load 0.329203 LDB: TIME 4649.26 LOAD: AVG 0.329203 MAX 0.365322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4649.26 LOAD: AVG 0.329203 MAX 0.365322 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4649.26 LOAD: AVG 0.329203 MAX 0.347036 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4649.27 LDB: =============== DONE WITH MIGRATION ================ 4649.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 39196500 108.879 -335.709 396.056 -335.709 319.165 3.29274 396.056 3.29274 92.259 GPRESSURE: 39196500 183.462 -221.934 475.186 -301.301 343.797 41.8393 129.91 -42.0839 33.2246 PRESSAVG: 39196500 -16.1049 -28.4893 12.5044 -28.4893 61.2765 21.0774 12.5044 21.0774 0.979931 GPRESSAVG: 39196500 -16.9806 -29.0877 10.9996 -27.6696 61.081 19.7799 13.1675 20.4094 0.566812 TIMING: 39196500 CPU: 4650.17, 0.00941795/step Wall: 4650.17, 0.00941795/step, 28.263 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39196500 1873.7244 10500.7278 6962.0569 94.4247 -81608.9714 597.0595 0.0000 0.0000 24543.1045 -37037.8736 311.8970 -61580.9781 -36860.5798 310.3139 173.4343 186.8280 350171.3452 15.3838 14.8891 PRESSURE: 39197000 -218.817 -152.786 -39.7594 -152.786 205.579 150.489 -39.7594 150.489 149.675 GPRESSURE: 39197000 -195.252 -143.561 37.0362 -142.23 268.739 344.051 -106.858 -97.2807 158.328 PRESSAVG: 39197000 -23.7924 -112.769 27.4448 -112.769 6.89742 -14.0141 27.4448 -14.0141 -12.4563 GPRESSAVG: 39197000 -22.6955 -112.945 26.7789 -112.994 5.17178 -12.2976 27.0991 -16.9096 -10.6078 TIMING: 39197000 CPU: 4654.89, 0.00942688/step Wall: 4654.89, 0.00942688/step, 28.2885 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39197000 1910.8434 10544.4608 6925.9512 87.9858 -81805.4818 838.6382 0.0000 0.0000 24238.6824 -37258.9200 308.0283 -61497.6024 -37099.8404 309.7921 45.4792 77.2718 350777.0191 -9.7838 -9.3772 PRESSURE: 39197500 -9.86385 277.435 -388.531 277.435 90.2335 460.851 -388.531 460.851 -196.21 GPRESSURE: 39197500 240.566 20.1067 -396.911 288.087 -44.3749 377.478 -236.07 467.582 -290.888 PRESSAVG: 39197500 -0.614066 -41.0921 -5.78907 -41.0921 -16.3793 19.6042 -5.78907 19.6042 -50.0745 GPRESSAVG: 39197500 0.0755325 -40.8123 -7.55854 -41.6553 -15.7217 20.1328 -4.21231 18.9801 -48.2443 TIMING: 39197500 CPU: 4659.64, 0.00950811/step Wall: 4659.64, 0.00950811/step, 28.5309 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39197500 1937.0756 10354.5102 6910.9580 75.7450 -81503.6288 689.5766 0.0000 0.0000 24445.4716 -37090.2918 310.6562 -61535.7634 -36908.5631 309.5479 -38.6135 -31.5657 351048.4166 -22.3559 -21.2968 LDB: ============= START OF LOAD BALANCING ============== 4663.98 LDB: ============== END OF LOAD BALANCING =============== 4663.99 LDB: =============== DONE WITH MIGRATION ================ 4663.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4664.36 LDB: Largest compute 1140 load 0.041603 is 12.6% of average load 0.329538 LDB: Average compute 0.011249 is 3.4% of average load 0.329538 LDB: TIME 4664.37 LOAD: AVG 0.329538 MAX 0.365644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4664.37 LOAD: AVG 0.329538 MAX 0.365644 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4664.37 LOAD: AVG 0.329538 MAX 0.347405 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4664.37 LDB: =============== DONE WITH MIGRATION ================ 4664.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 39198000 300.155 -289.936 598.569 -289.936 14.7969 -101.244 598.569 -101.244 -84.2904 GPRESSURE: 39198000 398.819 -97.677 499.776 -300.475 -45.1846 18.0614 537.468 -189.691 -96.1714 PRESSAVG: 39198000 38.7804 -57.2616 3.73005 -57.2616 -12.1315 -4.00655 3.73005 -4.00655 9.89107 GPRESSAVG: 39198000 37.0013 -56.7372 6.39595 -57.1528 -11.7292 -3.71159 3.11777 -1.90169 9.55879 TIMING: 39198000 CPU: 4664.32, 0.00934922/step Wall: 4664.32, 0.00934922/step, 28.0528 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39198000 1934.5452 10458.8447 6951.5425 86.0458 -81137.8192 505.9747 0.0000 0.0000 24382.9369 -36817.9295 309.8615 -61200.8664 -36641.0941 310.3412 76.8873 85.8209 352071.0812 12.1800 11.6103 PRESSURE: 39198500 66.3124 136.119 21.4271 136.119 -52.9184 -164.247 21.4271 -164.247 -483.55 GPRESSURE: 39198500 116.086 96.5121 -84.7519 56.9535 -51.7738 -241.545 -111.211 -96.9056 -469.437 PRESSAVG: 39198500 26.992 -42.5667 25.9149 -42.5667 35.379 25.9033 25.9149 25.9033 -14.4878 GPRESSAVG: 39198500 28.1606 -43.9798 23.9088 -43.3115 33.1057 25.8754 27.6362 24.6032 -14.8873 TIMING: 39198500 CPU: 4668.96, 0.00928809/step Wall: 4668.96, 0.00928809/step, 27.8681 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39198500 1931.5427 10523.4488 6947.7387 91.0754 -81468.4989 708.7127 0.0000 0.0000 24413.8512 -36852.1293 310.2544 -61265.9805 -36681.3385 311.4704 -156.7185 -135.0414 352443.2024 15.9611 15.4597 PRESSURE: 39199000 378.55 82.8246 26.5273 82.8246 58.5029 76.0792 26.5273 76.0792 293.023 GPRESSURE: 39199000 462.311 230.122 -58.9207 99.5111 20.1157 200.702 177.184 4.11775 330.25 PRESSAVG: 39199000 6.39006 3.06218 68.5589 3.06218 12.9562 -37.5785 68.5589 -37.5785 -12.9701 GPRESSAVG: 39199000 5.95954 3.62148 68.3464 2.35979 15.4362 -36.9745 68.875 -36.8182 -12.4769 TIMING: 39199000 CPU: 4673.62, 0.00932444/step Wall: 4673.62, 0.00932444/step, 27.9759 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39199000 1868.0683 10419.2785 6943.8110 104.0718 -81423.2975 639.0295 0.0000 0.0000 24425.8942 -37023.1443 310.4074 -61449.0385 -36848.2750 310.0661 243.3586 270.8923 350515.5077 2.1254 2.9729 LDB: ============= START OF LOAD BALANCING ============== 4678.9 LDB: ============== END OF LOAD BALANCING =============== 4678.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4678.9 LDB: ============= START OF LOAD BALANCING ============== 4679.28 LDB: Largest compute 3083 load 0.045979 is 14.0% of average load 0.329585 LDB: Average compute 0.011238 is 3.4% of average load 0.329585 LDB: TIME 4679.29 LOAD: AVG 0.329585 MAX 0.354218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.39 MB LDB: TIME 4679.29 LOAD: AVG 0.329585 MAX 0.354218 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: TIME 4679.29 LOAD: AVG 0.329585 MAX 0.347382 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3799.39 MB LDB: ============== END OF LOAD BALANCING =============== 4679.29 LDB: =============== DONE WITH MIGRATION ================ 4679.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39199500 -568.423 218.462 1.57053 218.462 690.507 -321.709 1.57053 -321.709 482.271 GPRESSURE: 39199500 -608.172 140.88 -201.832 241 787.956 -397.906 -59.3226 -274.465 402.715 PRESSAVG: 39199500 -29.1036 -35.3659 18.7995 -35.3659 24.0583 -19.2997 18.7995 -19.2997 -1.25474 GPRESSAVG: 39199500 -27.206 -37.0245 17.5992 -35.1782 22.6141 -20.1776 17.0213 -17.5147 -1.88627 TIMING: 39199500 CPU: 4678.32, 0.00938605/step Wall: 4678.32, 0.00938605/step, 28.1595 hours remaining, 3799.394531 MB of memory in use. ENERGY: 39199500 1887.8091 10432.5213 6910.4091 94.9404 -81494.8576 680.4392 0.0000 0.0000 24454.2486 -37034.4898 310.7678 -61488.7384 -36863.1737 310.4731 201.4520 194.1666 350776.4642 -2.1000 -2.1594 WRITING COORDINATES TO DCD FILE AT STEP 39200000 WRITING COORDINATES TO RESTART FILE AT STEP 39200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39200000 106.045 -272.978 -205.192 -272.978 266.825 -15.587 -205.192 -15.587 96.4244 GPRESSURE: 39200000 228.292 -86.3469 -216.172 -220.879 379.321 77.0192 -216.268 131.722 -49.9271 PRESSAVG: 39200000 -20.338 -20.5719 -6.80611 -20.5719 26.6338 3.60174 -6.80611 3.60174 -0.831367 GPRESSAVG: 39200000 -19.0286 -20.0836 -6.69405 -19.3889 26.3917 3.64288 -6.97454 2.54191 -1.50842 TIMING: 39200000 CPU: 4682.99, 0.00934188/step Wall: 4682.99, 0.00934188/step, 28.0256 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39200000 1945.1524 10546.6951 6908.3463 92.2968 -81779.0513 601.0476 0.0000 0.0000 24462.7926 -37222.7205 310.8764 -61685.5131 -37049.3662 310.5337 156.4317 185.8954 351014.3658 1.8215 1.9516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39200000 PRESSURE: 39200500 -299.705 -36.3051 -472.858 -36.3051 -206.801 29.934 -472.858 29.934 -381.323 GPRESSURE: 39200500 -259.377 -110.689 -572.69 -152.261 -72.2879 -200.184 -313.535 17.4392 -399.541 PRESSAVG: 39200500 54.0493 22.1364 5.67318 22.1364 -51.9352 18.0195 5.67318 18.0195 15.3526 GPRESSAVG: 39200500 53.9402 20.053 3.45107 22.0634 -51.5779 17.9088 5.20861 19.6564 16.3905 TIMING: 39200500 CPU: 4687.64, 0.00931354/step Wall: 4687.64, 0.00931354/step, 27.9393 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39200500 1936.4320 10584.6188 6883.5950 87.9994 -81642.9005 725.6111 0.0000 0.0000 24382.1313 -37042.5130 309.8513 -61424.6443 -36862.6425 309.9434 -295.9430 -243.7356 350741.7466 5.8222 6.2510 LDB: ============= START OF LOAD BALANCING ============== 4693.8 LDB: ============== END OF LOAD BALANCING =============== 4693.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4693.8 LDB: ============= START OF LOAD BALANCING ============== 4694.18 LDB: Largest compute 1140 load 0.042834 is 12.9% of average load 0.331731 LDB: Average compute 0.011268 is 3.4% of average load 0.331731 LDB: TIME 4694.18 LOAD: AVG 0.331731 MAX 0.35169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4694.19 LOAD: AVG 0.331731 MAX 0.35169 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4694.19 LOAD: AVG 0.331731 MAX 0.349512 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4694.19 LDB: =============== DONE WITH MIGRATION ================ 4694.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 39201000 -419.641 -154.067 266.143 -154.067 124.447 233.498 266.143 233.498 -4.18466 GPRESSURE: 39201000 -413.128 -211.554 213.709 -191.496 306.567 177.362 338.556 299.173 -117.868 PRESSAVG: 39201000 -4.43153 24.3481 -2.17106 24.3481 6.39287 -11.424 -2.17106 -11.424 0.638501 GPRESSAVG: 39201000 -4.51692 25.0649 -0.339115 24.6449 5.60458 -11.2245 -3.31506 -12.1352 0.817018 TIMING: 39201000 CPU: 4692.29, 0.00929426/step Wall: 4692.29, 0.00929426/step, 27.8802 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39201000 1904.0451 10622.2554 6907.0731 95.3554 -82057.6362 779.5689 0.0000 0.0000 24453.8216 -37295.5166 310.7623 -61749.3382 -37113.4808 311.0829 -99.7927 -74.8100 349646.9484 0.8666 0.6349 PRESSURE: 39201500 -279.593 -271.139 115.422 -271.139 -411.91 -306.038 115.422 -306.038 21.7364 GPRESSURE: 39201500 -331.088 -185.929 9.10435 -161.329 -284.26 -488.752 167.153 -204.73 10.4848 PRESSAVG: 39201500 -5.01816 -14.2465 18.7944 -14.2465 30.0953 10.4529 18.7944 10.4529 -11.3439 GPRESSAVG: 39201500 -5.7601 -14.5757 17.5082 -13.3452 29.1731 7.7871 19.7876 10.559 -10.3442 TIMING: 39201500 CPU: 4696.92, 0.00925428/step Wall: 4696.92, 0.00925428/step, 27.759 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39201500 1946.4421 10439.0042 6908.2307 87.3856 -81641.4111 591.7525 0.0000 0.0000 24387.5041 -37281.0919 309.9196 -61668.5960 -37090.6638 309.3903 -223.2556 -201.6211 349637.4272 4.5777 4.3563 PRESSURE: 39202000 420.645 -35.475 161.114 -35.475 223.26 -73.5887 161.114 -73.5887 13.4033 GPRESSURE: 39202000 332.202 124.513 270.392 -47.6643 190.318 -109.084 -85.5691 -6.3135 211.659 PRESSAVG: 39202000 -4.65152 -36.8947 41.8133 -36.8947 29.1731 -1.33163 41.8133 -1.33163 -6.71457 GPRESSAVG: 39202000 -2.20685 -37.1402 40.7462 -36.5192 29.4288 -1.42259 41.3783 0.139824 -4.59581 TIMING: 39202000 CPU: 4701.58, 0.00932679/step Wall: 4701.58, 0.00932679/step, 27.9752 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39202000 1897.4851 10454.2360 6857.5782 88.3853 -81270.8959 634.1221 0.0000 0.0000 24515.6030 -36823.4863 311.5475 -61339.0893 -36651.2346 311.2570 219.1030 244.7265 351098.8357 5.9357 7.5421 PRESSURE: 39202500 -220.225 154.773 6.71578 154.773 -166.196 232.75 6.71578 232.75 43.1473 GPRESSURE: 39202500 -180.579 -49.6467 -99.5914 115.982 -120.684 312.523 12.3612 -88.3401 93.8325 PRESSAVG: 39202500 -7.18024 -3.94782 0.0136529 -3.94782 63.9351 -51.6603 0.0136529 -51.6603 4.24284 GPRESSAVG: 39202500 -7.58246 -3.12219 0.794911 -3.29222 63.5656 -50.2627 0.999262 -55.0533 3.66627 TIMING: 39202500 CPU: 4706.22, 0.00927054/step Wall: 4706.22, 0.00927054/step, 27.8052 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39202500 1933.7954 10366.0326 6951.6575 88.0899 -81470.9433 748.1799 0.0000 0.0000 24425.2172 -36957.9708 310.3988 -61383.1881 -36786.3045 311.2863 -114.4246 -69.1436 351246.7276 20.3326 19.8831 LDB: ============= START OF LOAD BALANCING ============== 4708.68 LDB: ============== END OF LOAD BALANCING =============== 4708.68 LDB: =============== DONE WITH MIGRATION ================ 4708.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4709.06 LDB: Largest compute 1140 load 0.041330 is 12.5% of average load 0.330368 LDB: Average compute 0.011225 is 3.4% of average load 0.330368 LDB: TIME 4709.06 LOAD: AVG 0.330368 MAX 0.362205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4709.06 LOAD: AVG 0.330368 MAX 0.362205 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4709.06 LOAD: AVG 0.330368 MAX 0.348184 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4709.07 LDB: =============== DONE WITH MIGRATION ================ 4709.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 39203000 63.6968 139.367 229.129 139.367 -95.7336 -19.2741 229.129 -19.2741 -85.8072 GPRESSURE: 39203000 70.3751 -92.2529 134.054 210.338 -172.516 -0.546581 80.1123 55.6888 -22.1046 PRESSAVG: 39203000 -28.7188 7.1047 -25.6779 7.1047 33.6349 17.5065 -25.6779 17.5065 -28.2912 GPRESSAVG: 39203000 -29.253 6.04034 -26.4291 6.53598 31.8087 17.0101 -25.2359 16.9605 -28.1551 TIMING: 39203000 CPU: 4710.87, 0.00930071/step Wall: 4710.87, 0.00930071/step, 27.8944 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39203000 1924.3545 10542.8727 6921.2678 70.0059 -82114.4164 940.2382 0.0000 0.0000 24343.4664 -37372.2108 309.3599 -61715.6772 -37200.9867 309.9074 -39.2814 -41.4153 348884.1238 -7.7917 -8.5331 PRESSURE: 39203500 -594.768 -180.915 -89.9312 -180.915 -129.397 -138.311 -89.9312 -138.311 -248.849 GPRESSURE: 39203500 -631.622 54.6894 -51.837 -105.79 -23.5455 -64.5961 -84.4101 -37.8576 -257.408 PRESSAVG: 39203500 -5.56561 -37.3846 -13.1128 -37.3846 48.9144 -1.42836 -13.1128 -1.42836 27.3035 GPRESSAVG: 39203500 -6.41158 -37.1511 -13.9575 -37.7364 48.2876 -2.17998 -14.9974 -0.551941 28.6252 TIMING: 39203500 CPU: 4715.52, 0.00930068/step Wall: 4715.52, 0.00930068/step, 27.893 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39203500 1931.9306 10385.4692 7002.5091 80.1083 -81477.3442 419.1211 0.0000 0.0000 24472.6975 -37185.5085 311.0022 -61658.2060 -36997.5411 310.2445 -324.3381 -304.1918 348999.7094 23.5508 23.5004 PRESSURE: 39204000 -421.344 -130.423 -70.3577 -130.423 -487.274 254.773 -70.3577 254.773 4.94948 GPRESSURE: 39204000 -361.668 -180.522 -33.485 -182.02 -396.117 309.066 -18.2608 114.035 -40.3019 PRESSAVG: 39204000 31.0774 27.2591 13.4247 27.2591 -19.4174 -16.1167 13.4247 -16.1167 -7.06848 GPRESSAVG: 39204000 30.5177 24.9375 13.9581 28.1521 -21.2851 -15.8253 13.2901 -17.4339 -6.32185 TIMING: 39204000 CPU: 4720.16, 0.00928619/step Wall: 4720.16, 0.00928619/step, 27.8482 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39204000 1928.9759 10520.9270 6888.2738 93.2149 -81562.8784 652.1963 0.0000 0.0000 24264.1014 -37215.1889 308.3514 -61479.2904 -37043.7105 309.4167 -301.2228 -266.0286 348787.3491 1.5305 0.9702 LDB: ============= START OF LOAD BALANCING ============== 4723.55 LDB: ============== END OF LOAD BALANCING =============== 4723.55 LDB: =============== DONE WITH MIGRATION ================ 4723.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4723.92 LDB: Largest compute 3309 load 0.040474 is 12.3% of average load 0.330172 LDB: Average compute 0.011287 is 3.4% of average load 0.330172 LDB: TIME 4723.92 LOAD: AVG 0.330172 MAX 0.351897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4723.93 LOAD: AVG 0.330172 MAX 0.351897 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4723.93 LOAD: AVG 0.330172 MAX 0.347163 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4723.93 LDB: =============== DONE WITH MIGRATION ================ 4723.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 39204500 -323.928 -77.5065 7.98499 -77.5065 323.726 -143.101 7.98499 -143.101 -67.5952 GPRESSURE: 39204500 -228.47 -190.747 -179.67 20.4216 209.362 -160.97 20.4253 -82.9677 -53.332 PRESSAVG: 39204500 4.20654 1.04277 -24.0669 1.04277 16.8753 5.84059 -24.0669 5.84059 5.20615 GPRESSAVG: 39204500 2.9906 3.30384 -24.7272 4.15132 16.4298 6.44606 -22.0985 7.00918 5.83739 TIMING: 39204500 CPU: 4724.83, 0.00934242/step Wall: 4724.83, 0.00934242/step, 28.0156 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39204500 1875.1958 10358.9845 6891.9114 93.2121 -81389.7895 409.2836 0.0000 0.0000 24334.2801 -37426.9219 309.2432 -61761.2020 -37242.3384 308.4872 -22.5990 -24.1467 350028.4697 8.7627 8.4193 WRITING COORDINATES TO DCD FILE AT STEP 39205000 WRITING COORDINATES TO RESTART FILE AT STEP 39205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39205000 530.608 1.23472 -195.062 1.23472 423.608 -68.909 -195.062 -68.909 783.718 GPRESSURE: 39205000 626.819 -34.1994 -254.429 -41.2369 411.48 0.86755 -195.501 6.61089 748.94 PRESSAVG: 39205000 -18.2893 -29.842 21.3011 -29.842 6.44467 -20.0896 21.3011 -20.0896 -4.27086 GPRESSAVG: 39205000 -18.0372 -32.2341 24.1144 -29.7521 8.44806 -18.7498 19.6933 -21.9716 -5.12744 TIMING: 39205000 CPU: 4729.5, 0.00934424/step Wall: 4729.5, 0.00934424/step, 28.0197 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39205000 1807.0572 10368.6653 6938.1666 99.0414 -81672.1007 681.1424 0.0000 0.0000 24424.2209 -37353.8070 310.3862 -61778.0278 -37181.0271 308.8749 579.3111 595.7467 347620.0499 -5.3718 -4.9055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39205000 PRESSURE: 39205500 -239.571 -247.02 503.046 -247.02 132.545 -213.147 503.046 -213.147 121.764 GPRESSURE: 39205500 -262.324 -375.23 469.697 -57.9489 89.563 -204.551 489.228 -126.946 213.046 PRESSAVG: 39205500 22.4988 -25.1095 60.5057 -25.1095 -10.401 22.9781 60.5057 22.9781 -12.3338 GPRESSAVG: 39205500 22.4102 -25.199 60.0422 -26.4237 -11.7789 20.6019 59.9578 23.7516 -12.824 TIMING: 39205500 CPU: 4734.16, 0.00932091/step Wall: 4734.16, 0.00932091/step, 27.9485 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39205500 1843.0273 10433.1249 6924.8310 104.9833 -81767.8456 678.5998 0.0000 0.0000 24279.7233 -37503.5560 308.5499 -61783.2792 -37325.0114 309.0727 4.9125 13.4281 348807.4731 -0.0787 -0.7309 LDB: ============= START OF LOAD BALANCING ============== 4738.5 LDB: ============== END OF LOAD BALANCING =============== 4738.5 LDB: =============== DONE WITH MIGRATION ================ 4738.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4738.88 LDB: Largest compute 282 load 0.041469 is 12.6% of average load 0.330271 LDB: Average compute 0.011258 is 3.4% of average load 0.330271 LDB: TIME 4738.88 LOAD: AVG 0.330271 MAX 0.360671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4738.88 LOAD: AVG 0.330271 MAX 0.360671 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4738.89 LOAD: AVG 0.330271 MAX 0.347936 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4738.89 LDB: =============== DONE WITH MIGRATION ================ 4738.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39206000 -304.955 -134.263 45.2057 -134.263 -98.2244 224.355 45.2057 224.355 -254.687 GPRESSURE: 39206000 -111.539 -33.7294 -110.329 -380.267 -200.972 129.44 209.927 182.796 -268.095 PRESSAVG: 39206000 87.1018 -73.1657 22.4717 -73.1657 -54.3964 24.4572 22.4717 24.4572 43.5437 GPRESSAVG: 39206000 86.6181 -72.2389 22.0811 -73.7339 -54.9779 23.7437 22.814 25.6167 44.5215 TIMING: 39206000 CPU: 4738.85, 0.0093737/step Wall: 4738.85, 0.0093737/step, 28.1055 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39206000 1944.3164 10330.0311 6908.2166 88.4870 -81908.0585 716.1232 0.0000 0.0000 24278.9228 -37641.9614 308.5397 -61920.8842 -37458.2150 308.0702 -219.2888 -193.5352 350092.1275 25.4164 25.3872 PRESSURE: 39206500 -152.608 -91.7388 382.934 -91.7388 -168.72 -71.6849 382.934 -71.6849 734.988 GPRESSURE: 39206500 -80.263 -143.891 310.851 -116.136 -149.036 30.2937 416.711 -137.075 680.093 PRESSAVG: 39206500 -9.97307 -22.3144 36.1281 -22.3144 -21.0256 13.4658 36.1281 13.4658 -18.8279 GPRESSAVG: 39206500 -10.0947 -22.5476 37.237 -23.3621 -19.9474 13.7144 36.5122 10.5177 -19.5697 TIMING: 39206500 CPU: 4743.5, 0.00928857/step Wall: 4743.5, 0.00928857/step, 27.8489 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39206500 1887.6806 10475.3230 6946.8576 91.0130 -81795.6266 791.4209 0.0000 0.0000 24521.6231 -37081.7085 311.6240 -61603.3316 -36898.0545 310.0607 137.8868 150.2645 349722.9995 -16.6089 -16.5373 PRESSURE: 39207000 -189.264 196.679 214.662 196.679 -602.421 -86.47 214.662 -86.47 -33.0289 GPRESSURE: 39207000 -187.474 84.7443 114.355 110.185 -425.435 -126.921 271.081 -122.281 -184.348 PRESSAVG: 39207000 -27.0189 -31.3984 29.2797 -31.3984 12.6334 2.75274 29.2797 2.75274 -2.69328 GPRESSAVG: 39207000 -26.2952 -29.6139 29.0902 -33.4105 14.8636 3.83653 28.3211 4.05124 -5.42728 TIMING: 39207000 CPU: 4748.15, 0.00931153/step Wall: 4748.15, 0.00931153/step, 27.9165 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39207000 1885.3046 10459.3395 6911.3708 93.1958 -81486.6070 536.7165 0.0000 0.0000 24212.9420 -37387.7378 307.7012 -61600.6797 -37218.6809 309.3992 -274.9048 -265.7522 349629.7999 -5.6929 -5.6196 LDB: ============= START OF LOAD BALANCING ============== 4753.4 LDB: ============== END OF LOAD BALANCING =============== 4753.4 LDB: =============== DONE WITH MIGRATION ================ 4753.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4753.78 LDB: Largest compute 1140 load 0.040944 is 12.4% of average load 0.331443 LDB: Average compute 0.011284 is 3.4% of average load 0.331443 LDB: TIME 4753.78 LOAD: AVG 0.331443 MAX 0.356192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4753.78 LOAD: AVG 0.331443 MAX 0.356192 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4753.79 LOAD: AVG 0.331443 MAX 0.348952 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4753.79 LDB: =============== DONE WITH MIGRATION ================ 4753.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39207500 -28.1624 -209.893 -220.895 -209.893 150.254 -61.9546 -220.895 -61.9546 -142.348 GPRESSURE: 39207500 111.956 -194.003 -97.403 -25.7954 90.4437 -115.973 106.958 -78.4233 -143.845 PRESSAVG: 39207500 -17.7818 -21.5154 73.0066 -21.5154 -2.78854 37.3608 73.0066 37.3608 -12.4815 GPRESSAVG: 39207500 -19.0608 -22.0681 72.4341 -20.121 -2.7847 38.1801 72.3838 37.4232 -12.2278 TIMING: 39207500 CPU: 4752.82, 0.00933717/step Wall: 4752.82, 0.00933717/step, 27.9921 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39207500 1922.9245 10369.5800 6915.5188 78.6239 -81262.7127 417.8146 0.0000 0.0000 24322.9729 -37235.2782 309.0995 -61558.2511 -37055.2899 308.9130 -6.7519 19.5183 349584.2213 -11.0173 -11.3578 PRESSURE: 39208000 -352.554 40.5343 178.425 40.5343 -306.268 93.1533 178.425 93.1533 -488.169 GPRESSURE: 39208000 -419.292 5.62171 260.504 12.7557 -262.826 280.896 246.874 62.8728 -407.607 PRESSAVG: 39208000 -11.0436 76.5569 27.4053 76.5569 17.2568 54.9693 27.4053 54.9693 -24.4284 GPRESSAVG: 39208000 -9.33707 76.8096 28.0891 76.0262 17.6088 55.554 26.3263 56.2315 -24.2649 TIMING: 39208000 CPU: 4757.52, 0.00940051/step Wall: 4757.52, 0.00940051/step, 28.1806 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39208000 1963.6853 10406.9724 6948.2037 84.2632 -81762.0549 700.8780 0.0000 0.0000 24276.6801 -37381.3722 308.5112 -61658.0523 -37205.3282 309.2399 -382.3304 -363.2417 349071.9400 -6.0718 -5.3310 PRESSURE: 39208500 299.135 134.029 -164.415 134.029 52.0957 -73.9455 -164.415 -73.9455 447.59 GPRESSURE: 39208500 388.895 172.071 -143.486 180.618 -74.4025 -119.26 -154.185 -134.951 565.641 PRESSAVG: 39208500 -14.5164 30.8808 33.2928 30.8808 44.788 0.898354 33.2928 0.898354 -7.64355 GPRESSAVG: 39208500 -12.8907 30.6575 33.4783 31.3664 46.4376 0.750225 32.941 2.68901 -9.49429 TIMING: 39208500 CPU: 4762.24, 0.00944513/step Wall: 4762.24, 0.00944513/step, 28.3131 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39208500 1907.1269 10488.9357 6896.5084 89.7773 -81786.9069 823.3272 0.0000 0.0000 24339.6990 -37241.5325 309.3121 -61581.2315 -37063.9676 308.8699 266.2737 293.3779 349126.7698 7.5427 8.0175 LDB: ============= START OF LOAD BALANCING ============== 4768.52 LDB: ============== END OF LOAD BALANCING =============== 4768.52 LDB: =============== DONE WITH MIGRATION ================ 4768.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4768.89 LDB: Largest compute 1382 load 0.042513 is 12.9% of average load 0.329277 LDB: Average compute 0.011264 is 3.4% of average load 0.329277 LDB: TIME 4768.89 LOAD: AVG 0.329277 MAX 0.355621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4768.9 LOAD: AVG 0.329277 MAX 0.355621 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4768.9 LOAD: AVG 0.329277 MAX 0.347151 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4768.9 LDB: =============== DONE WITH MIGRATION ================ 4768.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 39209000 81.874 -122.368 -75.3254 -122.368 356.39 31.6976 -75.3254 31.6976 -271.149 GPRESSURE: 39209000 52.6106 -276.402 68.9809 -118.138 330.754 -95.1459 -99.5389 2.86508 -151.761 PRESSAVG: 39209000 -48.3384 -7.44353 59.2332 -7.44353 67.2768 -2.43801 59.2332 -2.43801 19.0046 GPRESSAVG: 39209000 -48.336 -5.13125 58.6347 -9.69046 67.0902 -1.94575 59.2091 -3.92382 19.2777 TIMING: 39209000 CPU: 4767, 0.00952103/step Wall: 4767, 0.00952103/step, 28.5393 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39209000 1887.7091 10402.2565 6976.6392 97.1778 -81177.9579 310.6217 0.0000 0.0000 24486.3559 -37017.1977 311.1758 -61503.5536 -36844.6605 310.1510 55.7052 77.2013 349504.9087 12.6477 12.6773 PRESSURE: 39209500 882.068 -159.66 -291.521 -159.66 425.589 95.9445 -291.521 95.9445 -90.796 GPRESSURE: 39209500 948.011 -341.559 -177.501 -242.029 322.541 148.239 -275.022 -85.4823 -88.2053 PRESSAVG: 39209500 -5.05972 -1.56066 -14.0831 -1.56066 -7.7797 -14.8795 -14.0831 -14.8795 -8.04358 GPRESSAVG: 39209500 -3.78768 -1.31022 -13.2548 -2.62818 -7.21188 -15.4829 -13.7017 -11.1947 -9.37215 TIMING: 39209500 CPU: 4771.65, 0.00929539/step Wall: 4771.65, 0.00929539/step, 27.8616 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39209500 1855.1451 10340.7247 6874.7797 98.2945 -81410.8838 613.3710 0.0000 0.0000 24338.6730 -37289.8959 309.2990 -61628.5689 -37110.1914 309.1109 405.6204 394.1156 350919.3800 -6.9610 -6.7906 WRITING COORDINATES TO DCD FILE AT STEP 39210000 WRITING COORDINATES TO RESTART FILE AT STEP 39210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39210000 -58.181 -357.339 -317.189 -357.339 310.078 -141.206 -317.189 -141.206 207.987 GPRESSURE: 39210000 -39.1383 -382.254 -396.762 -470.531 302.024 -158.134 -149.555 -174.631 253.226 PRESSAVG: 39210000 11.1019 -27.5568 -18.7001 -27.5568 -59.1277 68.2155 -18.7001 68.2155 -12.7296 GPRESSAVG: 39210000 10.2863 -28.9419 -19.7335 -26.9971 -58.6638 68.9877 -18.8921 67.1811 -12.5081 TIMING: 39210000 CPU: 4776.31, 0.00932805/step Wall: 4776.31, 0.00932805/step, 27.9582 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39210000 1922.4066 10403.5945 6935.5893 98.6102 -81421.7795 659.8240 0.0000 0.0000 24380.3163 -37021.4387 309.8282 -61401.7549 -36839.3172 309.4411 153.2947 172.0372 350470.6047 -20.2518 -20.2952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39210000 PRESSURE: 39210500 -40.6765 248.745 -51.2702 248.745 -267.088 -79.5616 -51.2702 -79.5616 -292.614 GPRESSURE: 39210500 32.806 -39.8599 -183.087 331.067 -246.318 145.514 31.2009 -36.5669 -281.715 PRESSAVG: 39210500 20.4231 -9.39201 6.82608 -9.39201 -24.4564 38.9224 6.82608 38.9224 -27.6805 GPRESSAVG: 39210500 19.411 -10.8132 5.28971 -7.3376 -25.1448 40.9089 6.03974 40.6591 -27.2812 TIMING: 39210500 CPU: 4780.96, 0.0092971/step Wall: 4780.96, 0.0092971/step, 27.8642 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39210500 1975.1137 10419.2489 6938.9428 82.6882 -81492.1138 476.9945 0.0000 0.0000 24421.7029 -37177.4228 310.3542 -61599.1256 -36999.1426 310.5841 -200.1261 -165.0758 349054.1743 -10.5713 -11.0050 LDB: ============= START OF LOAD BALANCING ============== 4783.42 LDB: ============== END OF LOAD BALANCING =============== 4783.42 LDB: =============== DONE WITH MIGRATION ================ 4783.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4783.8 LDB: Largest compute 1140 load 0.041712 is 12.6% of average load 0.330851 LDB: Average compute 0.011305 is 3.4% of average load 0.330851 LDB: TIME 4783.8 LOAD: AVG 0.330851 MAX 0.355464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4783.8 LOAD: AVG 0.330851 MAX 0.355464 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4783.81 LOAD: AVG 0.330851 MAX 0.348819 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4783.81 LDB: =============== DONE WITH MIGRATION ================ 4783.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 39211000 -472.629 99.8948 -307.794 99.8948 37.3418 52.7642 -307.794 52.7642 103.773 GPRESSURE: 39211000 -550.712 149.83 -203.98 185.471 226.679 176.005 -202.513 154.282 -25.1756 PRESSAVG: 39211000 -2.32787 28.178 27.4981 28.178 18.0429 6.76661 27.4981 6.76661 -7.75439 GPRESSAVG: 39211000 -3.11352 27.417 26.666 29.6556 18.0125 5.31423 28.139 7.2499 -7.1266 TIMING: 39211000 CPU: 4785.62, 0.00931559/step Wall: 4785.62, 0.00931559/step, 27.9183 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39211000 1910.4545 10361.0352 6842.7275 96.0689 -81316.9715 458.3593 0.0000 0.0000 24440.5978 -37207.7284 310.5943 -61648.3261 -37044.9861 309.6669 -110.5048 -116.4030 350472.8775 2.6535 2.5908 PRESSURE: 39211500 254.848 144.2 198.107 144.2 494.666 -6.94269 198.107 -6.94269 24.8809 GPRESSURE: 39211500 316.274 193.618 70.9053 265.523 383.321 -34.0316 319.917 12.8314 80.6515 PRESSAVG: 39211500 -0.843651 52.4579 -10.8392 52.4579 -43.1256 -30.783 -10.8392 -30.783 -27.4714 GPRESSAVG: 39211500 -0.22156 54.4113 -10.885 51.2586 -42.3026 -30.9635 -9.41048 -30.7527 -25.3246 TIMING: 39211500 CPU: 4790.28, 0.00932141/step Wall: 4790.28, 0.00932141/step, 27.9344 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39211500 1930.8288 10426.4355 6912.7562 79.5405 -81423.5110 618.6927 0.0000 0.0000 24368.5903 -37086.6669 309.6792 -61455.2572 -36913.5475 309.9559 258.1318 260.0823 351281.2077 -23.8135 -22.6163 PRESSURE: 39212000 -278.008 58.6528 66.104 58.6528 -175.308 11.6525 66.104 11.6525 95.5672 GPRESSURE: 39212000 -152.392 -101.889 115.925 -85.9568 -194.315 66.2627 117.36 -4.82661 -7.68868 PRESSAVG: 39212000 -13.0022 13.6878 24.2275 13.6878 -14.8191 9.46787 24.2275 9.46787 28.1293 GPRESSAVG: 39212000 -13.2468 12.6218 25.2876 13.0307 -14.2152 9.05044 24.8575 8.80406 28.3512 TIMING: 39212000 CPU: 4794.92, 0.00927957/step Wall: 4794.92, 0.00927957/step, 27.8078 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39212000 1863.3739 10493.8900 6909.6925 91.1806 -81531.4058 514.1923 0.0000 0.0000 24343.4040 -37315.6725 309.3591 -61659.0764 -37132.1446 310.0366 -119.2495 -118.1318 351835.7864 0.1027 0.2964 LDB: ============= START OF LOAD BALANCING ============== 4798.3 LDB: ============== END OF LOAD BALANCING =============== 4798.3 LDB: =============== DONE WITH MIGRATION ================ 4798.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4798.67 LDB: Largest compute 1140 load 0.040523 is 12.3% of average load 0.329451 LDB: Average compute 0.011243 is 3.4% of average load 0.329451 LDB: TIME 4798.67 LOAD: AVG 0.329451 MAX 0.354451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4798.67 LOAD: AVG 0.329451 MAX 0.354451 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4798.68 LOAD: AVG 0.329451 MAX 0.347371 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4798.68 LDB: =============== DONE WITH MIGRATION ================ 4798.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39212500 77.3401 -102.666 -140.465 -102.666 516.561 -93.5966 -140.465 -93.5966 443.887 GPRESSURE: 39212500 139.042 -146.859 -143.086 -186.004 484.273 -81.433 37.7059 -93.8278 462.998 PRESSAVG: 39212500 -10.5817 22.2418 4.00591 22.2418 21.6251 -30.5883 4.00591 -30.5883 -22.1612 GPRESSAVG: 39212500 -9.96327 21.0241 3.23705 20.5005 22.4377 -30.4281 3.61672 -30.7102 -23.5347 TIMING: 39212500 CPU: 4799.55, 0.00925538/step Wall: 4799.55, 0.00925538/step, 27.734 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39212500 1878.2259 10358.1085 6892.3112 99.2620 -81575.9280 687.5780 0.0000 0.0000 24619.1763 -37041.2662 312.8637 -61660.4425 -36864.9476 310.0478 345.9291 362.1042 351479.0804 -3.7059 -3.6868 PRESSURE: 39213000 -168.622 -247.999 106.367 -247.999 -88.295 -418.621 106.367 -418.621 307.395 GPRESSURE: 39213000 118.235 -139.974 92.2674 -210.668 -231.918 -384.548 113.871 -373.101 276.964 PRESSAVG: 39213000 31.6975 26.6743 28.3936 26.6743 44.4534 -58.9164 28.3936 -58.9164 4.47245 GPRESSAVG: 39213000 33.4637 26.0354 27.7432 27.2936 46.0087 -59.0933 29.3473 -57.2427 4.74909 TIMING: 39213000 CPU: 4804.18, 0.0092604/step Wall: 4804.18, 0.0092604/step, 27.7478 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39213000 1929.5376 10435.5589 6929.1381 102.0724 -81679.3804 809.4790 0.0000 0.0000 24287.9892 -37185.6052 308.6549 -61473.5944 -37014.6071 309.6971 16.8260 54.4270 350397.0472 26.8745 28.0738 PRESSURE: 39213500 -589.763 253.562 198.657 253.562 -108.437 183.772 198.657 183.772 -460.695 GPRESSURE: 39213500 -476.406 207.711 120.113 455.745 -77.4119 97.4268 255.602 209.405 -559.453 PRESSAVG: 39213500 22.3296 -2.87849 -33.1329 -2.87849 5.41606 4.88342 -33.1329 4.88342 -37.4049 GPRESSAVG: 39213500 21.586 -1.25396 -36.3939 -2.69022 7.21977 5.19042 -33.0287 5.80166 -37.6387 TIMING: 39213500 CPU: 4808.86, 0.00935235/step Wall: 4808.86, 0.00935235/step, 28.022 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39213500 1952.8810 10403.6911 6963.7150 100.4748 -81668.5072 533.9064 0.0000 0.0000 24480.8102 -37233.0286 311.1053 -61713.8388 -37053.9221 310.2227 -386.2985 -371.0902 349901.8983 -3.2197 -2.9443 LDB: ============= START OF LOAD BALANCING ============== 4813.19 LDB: ============== END OF LOAD BALANCING =============== 4813.19 LDB: =============== DONE WITH MIGRATION ================ 4813.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4813.56 LDB: Largest compute 1118 load 0.044286 is 13.4% of average load 0.330324 LDB: Average compute 0.011265 is 3.4% of average load 0.330324 LDB: TIME 4813.56 LOAD: AVG 0.330324 MAX 0.356028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4813.57 LOAD: AVG 0.330324 MAX 0.356028 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4813.57 LOAD: AVG 0.330324 MAX 0.348088 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4813.57 LDB: =============== DONE WITH MIGRATION ================ 4813.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 39214000 -433.263 192.537 3.65402 192.537 186.583 -221.99 3.65402 -221.99 654.494 GPRESSURE: 39214000 -283.615 250.575 166.782 267.698 193.538 24.5651 112.499 -328.814 465.803 PRESSAVG: 39214000 69.2406 21.7733 21.86 21.7733 -80.7897 -7.27157 21.86 -7.27157 -12.9111 GPRESSAVG: 39214000 69.7719 22.5886 25.0651 20.9183 -82.7733 -5.83553 21.0132 -7.31827 -13.0957 TIMING: 39214000 CPU: 4813.53, 0.0093457/step Wall: 4813.53, 0.0093457/step, 28.0007 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39214000 1908.7206 10414.6514 6865.4601 101.2198 -81538.6825 767.5148 0.0000 0.0000 24384.7492 -37096.3666 309.8846 -61481.1158 -36912.2353 310.7748 135.9379 125.2418 350244.9209 -8.1534 -8.6990 PRESSURE: 39214500 -549.986 -84.0333 48.8334 -84.0333 -428.995 484.731 48.8334 484.731 -779.656 GPRESSURE: 39214500 -605.682 -80.4476 31.0263 -25.5682 -248.166 599.056 -28.3179 336.995 -800.36 PRESSAVG: 39214500 -55.4438 4.83109 -3.78241 4.83109 97.2002 56.9557 -3.78241 56.9557 -31.1792 GPRESSAVG: 39214500 -57.8439 5.67508 -4.36374 4.74284 99.0228 53.7631 -1.94533 58.6539 -32.2996 TIMING: 39214500 CPU: 4818.16, 0.00927044/step Wall: 4818.16, 0.00927044/step, 27.774 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39214500 1923.0800 10637.3447 6942.2404 76.8316 -81324.2459 451.4757 0.0000 0.0000 24491.6701 -36801.6035 311.2433 -61293.2736 -36633.7277 310.3836 -586.2121 -551.4028 351456.2843 3.5258 2.9598 WRITING COORDINATES TO DCD FILE AT STEP 39215000 WRITING COORDINATES TO RESTART FILE AT STEP 39215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39215000 -186.094 49.3991 -229.829 49.3991 -196.916 20.5783 -229.829 20.5783 106.952 GPRESSURE: 39215000 -126.391 62.1947 -200.231 -7.09886 -262.839 -188.841 -307.803 37.1229 72.3221 PRESSAVG: 39215000 -33.632 -9.81267 78.9697 -9.81267 18.0739 -31.0797 78.9697 -31.0797 -4.90587 GPRESSAVG: 39215000 -34.6737 -11.6898 78.3316 -7.64138 14.0741 -31.8278 77.5366 -30.6258 -4.66309 TIMING: 39215000 CPU: 4822.83, 0.00933038/step Wall: 4822.83, 0.00933038/step, 27.9523 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39215000 1927.9216 10436.5152 6903.6545 89.8924 -81543.1876 542.3828 0.0000 0.0000 24432.7271 -37210.0940 310.4943 -61642.8211 -37028.3074 311.1128 -92.0192 -105.6358 348797.4645 -6.8213 -8.4209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39215000 LDB: ============= START OF LOAD BALANCING ============== 4828.1 LDB: ============== END OF LOAD BALANCING =============== 4828.11 LDB: =============== DONE WITH MIGRATION ================ 4828.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4828.48 LDB: Largest compute 502 load 0.040837 is 12.4% of average load 0.330352 LDB: Average compute 0.011264 is 3.4% of average load 0.330352 LDB: TIME 4828.48 LOAD: AVG 0.330352 MAX 0.359434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4828.48 LOAD: AVG 0.330352 MAX 0.359434 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4828.49 LOAD: AVG 0.330352 MAX 0.348161 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4828.49 LDB: =============== DONE WITH MIGRATION ================ 4828.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39215500 545.677 115.86 -100.857 115.86 -240.139 267.156 -100.857 267.156 -184.381 GPRESSURE: 39215500 450.02 170.513 -2.77278 -79.5445 -65.888 298.267 -106.254 164.239 -172.328 PRESSAVG: 39215500 11.6401 19.7384 -32.5867 19.7384 -32.2883 -8.04891 -32.5867 -8.04891 -24.0491 GPRESSAVG: 39215500 12.0012 19.5036 -31.6861 17.7149 -33.3098 -6.67459 -31.2503 -8.32616 -23.9507 TIMING: 39215500 CPU: 4827.52, 0.00938734/step Wall: 4827.52, 0.00938734/step, 28.1216 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39215500 1877.6924 10531.2697 6889.2326 91.0806 -81348.9465 613.8679 0.0000 0.0000 24566.4586 -36779.3447 312.1938 -61345.8033 -36597.0650 310.4990 40.3859 70.6011 350433.3341 -14.8991 -15.0864 PRESSURE: 39216000 -336.058 301.348 -106.628 301.348 -154.714 -3.34018 -106.628 -3.34018 -576.574 GPRESSURE: 39216000 -313.507 332.772 -182.016 273.702 -138.418 137.206 -156.277 9.9537 -566.723 PRESSAVG: 39216000 20.4064 20.6307 17.2296 20.6307 -38.5106 -2.04743 17.2296 -2.04743 14.7859 GPRESSAVG: 39216000 19.6909 19.496 15.3993 21.3838 -39.6049 1.03091 17.1921 -3.57873 12.8101 TIMING: 39216000 CPU: 4832.21, 0.00938479/step Wall: 4832.21, 0.00938479/step, 28.1127 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39216000 1914.5125 10471.8036 6946.3853 80.3866 -81224.6860 537.6411 0.0000 0.0000 24492.3870 -36781.5700 311.2524 -61273.9570 -36606.3365 310.9578 -355.7822 -339.5494 350747.7199 -1.1061 -2.3680 PRESSURE: 39216500 -146.548 -76.8868 -227.654 -76.8868 -347.009 -208.787 -227.654 -208.787 -289.848 GPRESSURE: 39216500 -328.435 -94.6957 -274.173 95.6218 -175.388 -230.887 -247.517 -111.149 -222.62 PRESSAVG: 39216500 24.4253 5.07163 -35.366 5.07163 0.328124 30.7301 -35.366 30.7301 0.475543 GPRESSAVG: 39216500 26.3852 4.54823 -33.8891 4.23591 -2.17174 29.5892 -35.5705 30.3202 -0.443437 TIMING: 39216500 CPU: 4836.92, 0.00940161/step Wall: 4836.92, 0.00940161/step, 28.1617 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39216500 1939.8809 10586.9391 6937.4319 87.0802 -81520.6102 624.9779 0.0000 0.0000 24491.3339 -36852.9664 311.2391 -61344.3003 -36679.0775 311.7677 -261.1350 -242.1477 348976.9259 8.4096 7.9233 LDB: ============= START OF LOAD BALANCING ============== 4843.15 LDB: ============== END OF LOAD BALANCING =============== 4843.15 LDB: =============== DONE WITH MIGRATION ================ 4843.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4843.53 LDB: Largest compute 1118 load 0.040764 is 12.4% of average load 0.329371 LDB: Average compute 0.011242 is 3.4% of average load 0.329371 LDB: TIME 4843.53 LOAD: AVG 0.329371 MAX 0.365412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4843.53 LOAD: AVG 0.329371 MAX 0.365412 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4843.54 LOAD: AVG 0.329371 MAX 0.346118 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4843.54 LDB: =============== DONE WITH MIGRATION ================ 4843.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 39217000 154.869 194.165 76.3982 194.165 -145.177 79.9564 76.3982 79.9564 505.78 GPRESSURE: 39217000 319.634 -64.5008 142.1 245.14 -109.932 92.4083 -33.1302 117.202 398.069 PRESSAVG: 39217000 27.2967 -25.5243 -51.4291 -25.5243 -30.3247 53.8748 -51.4291 53.8748 -23.095 GPRESSAVG: 39217000 27.0585 -24.8883 -50.0465 -26.7136 -30.6671 52.8955 -50.0622 54.0621 -22.7232 TIMING: 39217000 CPU: 4841.64, 0.00944163/step Wall: 4841.64, 0.00944163/step, 28.2803 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39217000 1912.0858 10589.8112 6980.6747 75.6350 -81719.6150 712.7606 0.0000 0.0000 24486.8929 -36961.7547 311.1826 -61448.6476 -36789.4955 311.3215 171.8239 202.5904 349634.2021 -8.7077 -8.7773 PRESSURE: 39217500 268.661 -72.694 219.92 -72.694 -546.187 -188.648 219.92 -188.648 76.6427 GPRESSURE: 39217500 366.755 -171.987 173.213 -64.8535 -570.036 -111.876 196.517 -192.731 40.1764 PRESSAVG: 39217500 21.8414 56.1872 12.8266 56.1872 -41.9497 -12.7542 12.8266 -12.7542 9.77155 GPRESSAVG: 39217500 23.3228 56.4448 10.9167 58.3868 -43.3598 -12.9552 11.8852 -11.3349 9.90427 TIMING: 39217500 CPU: 4846.28, 0.00929117/step Wall: 4846.28, 0.00929117/step, 27.8283 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39217500 1879.3677 10331.3257 6925.6889 90.5798 -81483.0779 692.9699 0.0000 0.0000 24662.0818 -36901.0642 313.4089 -61563.1460 -36718.8438 310.5735 -66.9611 -54.3681 352578.6311 -3.4456 -3.3776 PRESSURE: 39218000 -409.616 -226.397 -63.4364 -226.397 -276.389 100.278 -63.4364 100.278 -296.193 GPRESSURE: 39218000 -321.459 -211.378 112.301 -139.897 -274.542 -47.0039 -26.5478 8.8955 -265.595 PRESSAVG: 39218000 65.451 13.494 8.08371 13.494 -74.6213 9.00182 8.08371 9.00182 -1.76584 GPRESSAVG: 39218000 63.696 15.1072 7.38192 13.3333 -74.7158 9.41105 7.65763 6.43921 -3.20272 TIMING: 39218000 CPU: 4850.93, 0.00929158/step Wall: 4850.93, 0.00929158/step, 27.8283 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39218000 1942.6494 10399.4454 6959.5548 92.6521 -81395.7792 519.1796 0.0000 0.0000 24460.6486 -37021.6493 310.8491 -61482.2980 -36846.6311 310.6915 -327.3994 -287.1987 350961.5192 -3.6454 -4.7408 PRESSURE: 39218500 110.028 -239.769 -284.266 -239.769 128.143 -15.805 -284.266 -15.805 -530.107 GPRESSURE: 39218500 195.864 -163.683 -263.92 -108.44 215.858 51.6842 -106.45 -65.2438 -584.566 PRESSAVG: 39218500 -15.3005 -4.22208 6.44505 -4.22208 -2.94987 66.6273 6.44505 66.6273 -3.71061 GPRESSAVG: 39218500 -17.4821 -4.11169 7.04039 -4.74062 -3.4288 68.5284 7.40112 67.2527 -2.44661 TIMING: 39218500 CPU: 4855.59, 0.0093318/step Wall: 4855.59, 0.0093318/step, 27.9474 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39218500 1916.0428 10467.6662 6999.3106 93.2901 -81524.1554 634.4133 0.0000 0.0000 24667.5942 -36745.8380 313.4790 -61413.4322 -36560.6888 312.0678 -97.3119 -57.6145 350719.3035 -7.3203 -7.7858 LDB: ============= START OF LOAD BALANCING ============== 4858.06 LDB: ============== END OF LOAD BALANCING =============== 4858.06 LDB: =============== DONE WITH MIGRATION ================ 4858.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4858.43 LDB: Largest compute 3083 load 0.041082 is 12.5% of average load 0.329060 LDB: Average compute 0.011217 is 3.4% of average load 0.329060 LDB: TIME 4858.43 LOAD: AVG 0.32906 MAX 0.352502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4858.43 LOAD: AVG 0.32906 MAX 0.352502 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4858.43 LOAD: AVG 0.32906 MAX 0.346791 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4858.44 LDB: =============== DONE WITH MIGRATION ================ 4858.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 39219000 53.7317 -201.096 -289.06 -201.096 261.845 82.7077 -289.06 82.7077 -308.377 GPRESSURE: 39219000 113.176 -60.6123 -214.719 -177.369 205.615 140.11 -104.421 64.9664 -267.896 PRESSAVG: 39219000 -36.6941 -40.1687 6.08246 -40.1687 25.2181 38.3536 6.08246 38.3536 26.5694 GPRESSAVG: 39219000 -36.4555 -41.1474 6.06939 -39.1773 25.3251 38.072 6.6897 38.4841 25.5956 TIMING: 39219000 CPU: 4860.24, 0.00929125/step Wall: 4860.24, 0.00929125/step, 27.8247 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39219000 1892.9917 10541.6545 6903.9518 84.2890 -81276.3977 330.9695 0.0000 0.0000 24531.1287 -36991.4126 311.7448 -61522.5413 -36807.6772 312.3080 2.3999 16.9647 350274.7016 5.0311 4.8217 PRESSURE: 39219500 -122.56 19.4412 140.268 19.4412 -73.5163 57.6709 140.268 57.6709 -542.968 GPRESSURE: 39219500 -273.09 84.0317 116.222 -43.5361 -9.84468 87.0717 210.577 -3.64346 -457.967 PRESSAVG: 39219500 -0.788238 -21.8611 -12.8149 -21.8611 6.38749 9.97377 -12.8149 9.97377 -13.89 GPRESSAVG: 39219500 -1.17581 -21.8608 -11.9861 -19.7809 7.18782 7.49571 -13.6592 8.83833 -12.8005 TIMING: 39219500 CPU: 4864.92, 0.00935173/step Wall: 4864.92, 0.00935173/step, 28.0045 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39219500 1899.1907 10510.1630 6930.3291 88.8459 -81472.5708 463.5314 0.0000 0.0000 24397.8089 -37182.7017 310.0505 -61580.5107 -37002.9816 310.3083 -246.3481 -246.9670 349762.8596 -2.7636 -2.2628 PRESSURE: 39220000 -347.035 68.1001 29.376 68.1001 -723.981 26.835 29.376 26.835 -381.731 GPRESSURE: 39220000 -468.029 -117.156 -24.1283 68.5941 -702.808 66.3526 -0.0594916 198.788 -232.352 PRESSAVG: 39220000 33.8518 -8.81287 25.579 -8.81287 -21.9251 21.7465 25.579 21.7465 -31.295 GPRESSAVG: 39220000 34.7497 -8.35702 23.1644 -9.23922 -22.2209 19.7109 27.1336 23.5913 -29.6373 TIMING: 39220000 CPU: 4869.58, 0.00932296/step Wall: 4869.58, 0.00932296/step, 27.9171 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39220000 1875.1177 10406.9428 6951.5471 90.0585 -81636.9838 602.6140 0.0000 0.0000 24417.5709 -37293.1329 310.3017 -61710.7038 -37118.6559 310.1656 -484.2492 -467.7294 351600.2766 -6.4561 -5.7028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39220000 WRITING COORDINATES TO DCD FILE AT STEP 39220000 WRITING COORDINATES TO RESTART FILE AT STEP 39220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4872.98 LDB: ============== END OF LOAD BALANCING =============== 4872.98 LDB: =============== DONE WITH MIGRATION ================ 4872.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4873.36 LDB: Largest compute 166 load 0.042970 is 13.0% of average load 0.330173 LDB: Average compute 0.011239 is 3.4% of average load 0.330173 LDB: TIME 4873.36 LOAD: AVG 0.330173 MAX 0.360895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4873.36 LOAD: AVG 0.330173 MAX 0.360895 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4873.37 LOAD: AVG 0.330173 MAX 0.347703 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4873.37 LDB: =============== DONE WITH MIGRATION ================ 4873.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 39220500 -491.061 -298.508 -258.827 -298.508 -92.3588 -21.5292 -258.827 -21.5292 -621.831 GPRESSURE: 39220500 -404.786 -261.32 -247.719 -80.1561 -172.216 27.3633 -42.6673 -150.615 -542.465 PRESSAVG: 39220500 7.33281 23.1881 12.6286 23.1881 1.20928 4.02107 12.6286 4.02107 0.711183 GPRESSAVG: 39220500 10.6896 23.7762 12.325 21.9243 2.51048 5.18305 11.9869 2.42915 -0.597205 TIMING: 39220500 CPU: 4874.29, 0.00941761/step Wall: 4874.29, 0.00941761/step, 28.1992 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39220500 1927.9996 10448.8063 6957.9784 105.8022 -81895.6398 671.0484 0.0000 0.0000 24316.5222 -37467.4828 309.0175 -61784.0049 -37295.9649 309.6919 -401.7501 -373.1557 348635.6465 3.0844 4.2010 PRESSURE: 39221000 108.949 -160.353 -160.06 -160.353 420.543 -0.224252 -160.06 -0.224252 -133.695 GPRESSURE: 39221000 51.4374 -0.0699622 -128.758 -164.011 456.121 -93.2076 -141.594 -55.134 -31.2362 PRESSAVG: 39221000 -21.7681 -17.1698 -32.5544 -17.1698 -4.29309 -26.1433 -32.5544 -26.1433 -11.5484 GPRESSAVG: 39221000 -19.872 -16.634 -31.7864 -18.2937 -5.30019 -27.8846 -32.5363 -25.6441 -11.5224 TIMING: 39221000 CPU: 4878.98, 0.00938694/step Wall: 4878.98, 0.00938694/step, 28.1061 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39221000 1902.1734 10514.1734 6940.7597 92.9637 -81494.3432 503.8124 0.0000 0.0000 24386.4723 -37153.9884 309.9065 -61540.4607 -36974.4652 309.4228 131.9326 158.7741 347497.3333 -12.5366 -12.2315 PRESSURE: 39221500 -144.976 -406.578 58.2727 -406.578 301.09 65.216 58.2727 65.216 125.008 GPRESSURE: 39221500 47.6008 -194.781 56.2394 -325.767 215.722 36.0199 -64.3362 70.3541 71.2789 PRESSAVG: 39221500 -40.2257 -7.42708 34.9397 -7.42708 50.5964 -32.2658 34.9397 -32.2658 -7.16566 GPRESSAVG: 39221500 -39.8012 -7.03767 33.9642 -5.08244 51.5066 -31.2917 36.9368 -32.4436 -6.76962 TIMING: 39221500 CPU: 4883.69, 0.00941676/step Wall: 4883.69, 0.00941676/step, 28.1941 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39221500 1875.8887 10317.2497 6958.2225 97.1695 -81470.0454 546.3925 0.0000 0.0000 24450.7050 -37224.4176 310.7227 -61675.1226 -37049.6242 309.9464 93.7072 111.5338 349082.6698 1.0684 1.6453 LDB: ============= START OF LOAD BALANCING ============== 4888.03 LDB: ============== END OF LOAD BALANCING =============== 4888.03 LDB: =============== DONE WITH MIGRATION ================ 4888.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4888.4 LDB: Largest compute 1118 load 0.041701 is 12.6% of average load 0.330315 LDB: Average compute 0.011275 is 3.4% of average load 0.330315 LDB: TIME 4888.41 LOAD: AVG 0.330315 MAX 0.363329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4888.41 LOAD: AVG 0.330315 MAX 0.363329 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4888.41 LOAD: AVG 0.330315 MAX 0.347855 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4888.41 LDB: =============== DONE WITH MIGRATION ================ 4888.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 39222000 -156.272 71.1325 249.625 71.1325 108.391 130.963 249.625 130.963 -57.6212 GPRESSURE: 39222000 -3.08619 87.0413 341.918 -27.1971 147.233 70.1234 169.895 109.861 -164.884 PRESSAVG: 39222000 4.83417 17.4061 20.852 17.4061 -10.1675 42.2908 20.852 42.2908 -26.0674 GPRESSAVG: 39222000 7.45021 15.0318 19.897 18.3831 -10.5206 42.1846 18.4465 43.9536 -27.9566 TIMING: 39222000 CPU: 4888.39, 0.00940261/step Wall: 4888.39, 0.00940261/step, 28.1504 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39222000 1904.7109 10591.7105 6965.0386 84.8173 -81347.3035 345.6398 0.0000 0.0000 24592.5896 -36862.7968 312.5258 -61455.3864 -36681.9213 310.9211 -35.1674 -6.9124 349428.0600 -10.4669 -10.3423 PRESSURE: 39222500 -296.239 399.814 113.044 399.814 776.316 470.333 113.044 470.333 322.948 GPRESSURE: 39222500 -225.841 369.515 149.706 172.025 754.331 481.196 38.2355 419.173 288.191 PRESSAVG: 39222500 -28.8033 2.49001 51.3419 2.49001 61.0473 -14.2716 51.3419 -14.2716 -6.70442 GPRESSAVG: 39222500 -28.6297 3.22488 51.6653 1.39113 63.1673 -12.0886 53.1657 -16.6691 -8.13682 TIMING: 39222500 CPU: 4893.07, 0.0093572/step Wall: 4893.07, 0.0093572/step, 28.0131 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39222500 1883.3444 10537.3824 6968.8617 83.8690 -81372.6450 479.2136 0.0000 0.0000 24574.2121 -36845.7618 312.2923 -61419.9739 -36663.9651 310.8284 267.6748 272.2270 349260.4221 8.5132 8.8003 PRESSURE: 39223000 -615.52 -15.5212 -54.4331 -15.5212 -301.347 354.316 -54.4331 354.316 -385.834 GPRESSURE: 39223000 -556.322 -80.2916 47.1023 -17.5093 -306.908 355.491 -166.59 138.79 -419.215 PRESSAVG: 39223000 -37.7473 -47.7065 13.4205 -47.7065 -18.9907 1.84701 13.4205 1.84701 -8.8404 GPRESSAVG: 39223000 -36.723 -49.2564 12.7909 -47.2788 -19.5988 2.32124 13.4217 1.53077 -8.55302 TIMING: 39223000 CPU: 4897.73, 0.00932652/step Wall: 4897.73, 0.00932651/step, 27.92 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39223000 1932.7580 10566.8798 6959.4365 87.3058 -80911.9098 224.9320 0.0000 0.0000 24326.3312 -36814.2665 309.1422 -61140.5977 -36631.2614 312.0008 -434.2336 -427.4818 351212.8452 -21.8594 -21.6249 LDB: ============= START OF LOAD BALANCING ============== 4902.99 LDB: ============== END OF LOAD BALANCING =============== 4902.99 LDB: =============== DONE WITH MIGRATION ================ 4902.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4903.36 LDB: Largest compute 3020 load 0.044172 is 13.4% of average load 0.329858 LDB: Average compute 0.011271 is 3.4% of average load 0.329858 LDB: TIME 4903.37 LOAD: AVG 0.329858 MAX 0.35697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4903.37 LOAD: AVG 0.329858 MAX 0.35697 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4903.37 LOAD: AVG 0.329858 MAX 0.347661 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4903.37 LDB: =============== DONE WITH MIGRATION ================ 4903.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 39223500 521.504 -219.275 -236.83 -219.275 197.089 94.9146 -236.83 94.9146 170.608 GPRESSURE: 39223500 329.133 -81.1212 -44.3316 -219.9 226.615 -18.8248 -91.2593 179.192 432.23 PRESSAVG: 39223500 -15.1152 -59.7147 -55.4996 -59.7147 32.7013 10.4138 -55.4996 10.4138 27.1649 GPRESSAVG: 39223500 -14.4143 -57.6391 -52.6181 -59.2699 32.564 9.17095 -56.1468 9.29542 28.3227 TIMING: 39223500 CPU: 4902.39, 0.00932812/step Wall: 4902.39, 0.00932812/step, 27.9235 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39223500 1928.2617 10572.1492 6960.8440 89.3671 -81642.2941 774.9407 0.0000 0.0000 24469.9572 -36846.7742 310.9674 -61316.7314 -36678.9241 311.2072 296.4003 329.3263 348906.3692 14.9170 15.4908 PRESSURE: 39224000 58.7914 -55.2647 158.503 -55.2647 10.5169 -92.56 158.503 -92.56 -27.4704 GPRESSURE: 39224000 13.0827 46.2545 104.239 -8.62665 109.347 -9.3142 93.858 -97.8601 -2.9744 PRESSAVG: 39224000 26.4825 53.8885 -23.8118 53.8885 -14.3875 -8.23859 -23.8118 -8.23859 4.13695 GPRESSAVG: 39224000 27.57 50.4982 -25.0585 56.0714 -14.7243 -9.28704 -23.124 -8.74025 4.94943 TIMING: 39224000 CPU: 4907.04, 0.00928807/step Wall: 4907.04, 0.00928807/step, 27.8023 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39224000 1972.3743 10337.7582 6938.7404 94.0218 -81227.5802 437.5197 0.0000 0.0000 24550.7186 -36896.4471 311.9937 -61447.1658 -36731.1910 311.0876 13.9460 39.8186 350567.6052 5.4107 5.9317 PRESSURE: 39224500 -307.547 259.194 15.8292 259.194 -230.629 -282.879 15.8292 -282.879 53.8047 GPRESSURE: 39224500 -279.553 183.474 -9.11325 189.217 -305.614 -274.143 53.7081 -92.798 153.273 PRESSAVG: 39224500 -42.0228 61.5806 -7.54326 61.5806 29.2512 -14.2951 -7.54326 -14.2951 -23.125 GPRESSAVG: 39224500 -39.5329 61.4295 -5.57487 59.5975 28.3475 -14.0444 -7.75734 -14.3233 -22.7875 TIMING: 39224500 CPU: 4911.7, 0.00931979/step Wall: 4911.7, 0.00931979/step, 27.8959 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39224500 1881.0707 10528.7615 6902.0781 93.4674 -81069.9822 294.6593 0.0000 0.0000 24610.9655 -36758.9796 312.7594 -61369.9451 -36586.2105 312.5300 -161.4572 -143.9649 349911.7900 -11.9656 -11.3243 LDB: ============= START OF LOAD BALANCING ============== 4917.89 LDB: ============== END OF LOAD BALANCING =============== 4917.89 LDB: =============== DONE WITH MIGRATION ================ 4917.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4918.27 LDB: Largest compute 166 load 0.043652 is 13.2% of average load 0.331280 LDB: Average compute 0.011293 is 3.4% of average load 0.331280 LDB: TIME 4918.27 LOAD: AVG 0.33128 MAX 0.361704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4918.27 LOAD: AVG 0.33128 MAX 0.361704 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4918.28 LOAD: AVG 0.33128 MAX 0.349218 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4918.28 LDB: =============== DONE WITH MIGRATION ================ 4918.28 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39225000 WRITING COORDINATES TO RESTART FILE AT STEP 39225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39225000 -336.82 7.52311 496.601 7.52311 608.68 -14.4236 496.601 -14.4236 483.054 GPRESSURE: 39225000 -303.202 38.4069 504.558 -42.821 488.35 -2.32648 453.513 60.37 525.297 PRESSAVG: 39225000 -71.6515 37.5248 -19.378 37.5248 94.1133 -15.9263 -19.378 -15.9263 6.04689 GPRESSAVG: 39225000 -70.4847 36.7152 -18.4781 36.5508 93.8641 -15.3344 -18.8905 -16.0937 5.20123 TIMING: 39225000 CPU: 4916.48, 0.00956123/step Wall: 4916.48, 0.00956123/step, 28.6173 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39225000 1907.2291 10385.0116 6918.1832 89.3279 -81347.2807 589.6363 0.0000 0.0000 24492.4676 -36965.4250 311.2535 -61457.8926 -36780.1885 311.3665 251.6380 236.8149 349451.9893 9.5029 9.5269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39225000 PRESSURE: 39225500 94.4125 47.3636 -352.211 47.3636 -14.4397 -177.821 -352.211 -177.821 -343.833 GPRESSURE: 39225500 146.946 -93.9059 -203.009 179.425 54.4285 -246.667 -424.284 -112.827 -388.351 PRESSAVG: 39225500 -43.8013 29.5242 42.3902 29.5242 11.6737 -31.8351 42.3902 -31.8351 4.59987 GPRESSAVG: 39225500 -44.3933 31.7435 42.2826 28.6122 11.9334 -30.4406 44.9305 -32.1035 5.0465 TIMING: 39225500 CPU: 4921.13, 0.0092982/step Wall: 4921.13, 0.0092982/step, 27.8287 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39225500 1914.7888 10488.4290 6852.4033 87.8978 -81447.6454 432.8928 0.0000 0.0000 24422.7567 -37248.4770 310.3676 -61671.2337 -37078.1402 310.5018 -87.9533 -62.3253 348806.8836 -9.1759 -9.1378 PRESSURE: 39226000 60.1487 143.303 267.959 143.303 -39.9073 -311.682 267.959 -311.682 -529.863 GPRESSURE: 39226000 107.327 103.156 154.938 261.831 -125.707 -193.996 229.555 -405.841 -404.453 PRESSAVG: 39226000 7.96172 -48.7458 13.1441 -48.7458 9.37448 36.3026 13.1441 36.3026 24.9718 GPRESSAVG: 39226000 6.71543 -49.9086 11.0366 -47.5249 11.0137 35.7043 14.2363 37.4257 24.2585 TIMING: 39226000 CPU: 4925.78, 0.00930234/step Wall: 4925.78, 0.00930234/step, 27.8398 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39226000 1851.6514 10548.7757 6875.8991 82.5676 -81250.8976 366.8634 0.0000 0.0000 24319.5913 -37205.5491 309.0565 -61525.1404 -37019.8930 309.1673 -169.8739 -140.9443 350533.1567 14.1027 13.9959 PRESSURE: 39226500 -175.5 -40.3755 285.755 -40.3755 -250.015 -404.098 285.755 -404.098 -297.248 GPRESSURE: 39226500 -178.202 -49.9121 204.493 -52.0019 -99.672 -348.169 472.29 -380.825 -324.44 PRESSAVG: 39226500 -36.9622 67.43 -30.348 67.43 9.81519 -43.6208 -30.348 -43.6208 12.6638 GPRESSAVG: 39226500 -37.0738 68.6383 -29.8887 65.9938 9.18077 -44.1002 -29.3285 -46.7253 11.9981 TIMING: 39226500 CPU: 4930.47, 0.00938289/step Wall: 4930.47, 0.00938289/step, 28.0796 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39226500 1929.5992 10480.3927 6947.0470 98.8964 -81581.3674 348.4385 0.0000 0.0000 24454.9583 -37322.0354 310.7768 -61776.9937 -37147.8053 310.7386 -240.9209 -200.7713 348335.7125 -4.8277 -5.2983 LDB: ============= START OF LOAD BALANCING ============== 4932.94 LDB: ============== END OF LOAD BALANCING =============== 4932.94 LDB: =============== DONE WITH MIGRATION ================ 4932.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4933.31 LDB: Largest compute 1316 load 0.041136 is 12.4% of average load 0.331338 LDB: Average compute 0.011319 is 3.4% of average load 0.331338 LDB: TIME 4933.31 LOAD: AVG 0.331338 MAX 0.35738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4933.32 LOAD: AVG 0.331338 MAX 0.35738 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4933.32 LOAD: AVG 0.331338 MAX 0.349343 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4933.32 LDB: =============== DONE WITH MIGRATION ================ 4933.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39227000 -110.46 112.065 122.682 112.065 -256.223 44.7055 122.682 44.7055 436.76 GPRESSURE: 39227000 4.93672 112.755 96.9853 113.861 -417.391 156.085 139.286 -22.3989 551.788 PRESSAVG: 39227000 -15.2646 66.5933 -118.212 66.5933 -48.0457 -30.1648 -118.212 -30.1648 20.755 GPRESSAVG: 39227000 -14.2327 66.4578 -118.257 66.3003 -48.4144 -28.2747 -118.325 -29.3684 21.8363 TIMING: 39227000 CPU: 4935.15, 0.00934855/step Wall: 4935.15, 0.00934855/step, 27.9755 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39227000 1897.1103 10462.1373 6893.3449 106.3373 -81520.3280 586.9768 0.0000 0.0000 24330.5483 -37243.8733 309.1958 -61574.4215 -37056.7938 309.9438 23.3590 46.4446 349563.2001 -14.1851 -13.6036 PRESSURE: 39227500 357.526 45.9268 82.697 45.9268 269.205 -22.2023 82.697 -22.2023 402.596 GPRESSURE: 39227500 439.842 73.453 -47.804 -31.7033 120.143 -61.7775 205.638 -214.663 523.046 PRESSAVG: 39227500 4.06888 2.98719 -78.166 2.98719 9.61778 -15.3658 -78.166 -15.3658 10.5496 GPRESSAVG: 39227500 4.81018 1.31642 -76.721 2.56516 9.85589 -16.0012 -79.0124 -16.0446 10.5486 TIMING: 39227500 CPU: 4939.84, 0.00939953/step Wall: 4939.84, 0.00939953/step, 28.1268 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39227500 1872.7499 10489.0192 6932.7987 91.1972 -81641.0909 664.9152 0.0000 0.0000 24488.2002 -37102.2106 311.1992 -61590.4107 -36917.5170 310.5998 343.1087 361.0102 348516.9482 8.0787 8.4049 PRESSURE: 39228000 -199.922 76.8264 42.6058 76.8264 -191.857 196.958 42.6058 196.958 -203.723 GPRESSURE: 39228000 -221.004 135.473 158.012 71.2584 -49.3803 78.4973 79.8061 318.492 -238.957 PRESSAVG: 39228000 -18.9899 -14.5171 -52.9566 -14.5171 25.5842 -25.7222 -52.9566 -25.7222 16.664 GPRESSAVG: 39228000 -19.8681 -12.2207 -53.218 -14.5029 27.1972 -27.3464 -53.8565 -24.0803 17.6566 TIMING: 39228000 CPU: 4944.53, 0.00937349/step Wall: 4944.53, 0.00937349/step, 28.0476 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39228000 1883.0664 10491.2797 6953.7186 83.7820 -81439.7499 452.7477 0.0000 0.0000 24387.3291 -37187.8264 309.9174 -61575.1555 -37007.0019 310.1785 -198.5009 -169.7805 349444.9009 7.7528 8.3285 LDB: ============= START OF LOAD BALANCING ============== 4947.93 LDB: ============== END OF LOAD BALANCING =============== 4947.93 LDB: =============== DONE WITH MIGRATION ================ 4947.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4948.31 LDB: Largest compute 3310 load 0.041845 is 12.7% of average load 0.328364 LDB: Average compute 0.011242 is 3.4% of average load 0.328364 LDB: TIME 4948.31 LOAD: AVG 0.328364 MAX 0.360463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4948.31 LOAD: AVG 0.328364 MAX 0.360463 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4948.31 LOAD: AVG 0.328364 MAX 0.345955 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4948.32 LDB: =============== DONE WITH MIGRATION ================ 4948.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39228500 -50.1709 17.963 222.952 17.963 -7.44664 -136.288 222.952 -136.288 377.893 GPRESSURE: 39228500 44.3798 -81.7751 114.546 52.2867 -44.1206 -201.733 21.8498 -216.109 387.974 PRESSAVG: 39228500 -14.9398 -9.59613 -81.3062 -9.59613 46.8546 -13.4337 -81.3062 -13.4337 -2.63061 GPRESSAVG: 39228500 -14.1352 -8.57048 -84.0986 -9.97532 42.7586 -15.1152 -79.662 -14.2691 -2.05922 TIMING: 39228500 CPU: 4949.19, 0.00932666/step Wall: 4949.19, 0.00932666/step, 27.9061 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39228500 1909.0536 10545.2702 6984.6944 105.7512 -81255.9286 512.8465 0.0000 0.0000 24437.8085 -36760.5043 310.5589 -61198.3128 -36585.0369 311.3669 106.7584 129.4111 350400.8621 9.7614 8.8547 PRESSURE: 39229000 -526.111 140.869 36.3239 140.869 -456.034 9.15134 36.3239 9.15134 -37.2882 GPRESSURE: 39229000 -303.812 279.475 1.88123 218.059 -522.505 -175.934 140.402 -59.631 -51.9656 PRESSAVG: 39229000 11.5884 -40.1711 4.35669 -40.1711 46.5506 -33.0952 4.35669 -33.0952 25.6173 GPRESSAVG: 39229000 12.1563 -40.1358 4.62234 -40.5232 46.9814 -32.1995 4.16021 -35.6125 24.3484 TIMING: 39229000 CPU: 4953.83, 0.00927575/step Wall: 4953.83, 0.00927575/step, 27.7525 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39229000 1897.7072 10568.3125 6911.9384 106.5565 -81164.6611 270.3555 0.0000 0.0000 24473.3610 -36936.4302 311.0107 -61409.7912 -36757.3578 311.3714 -339.8112 -292.7610 350337.7333 27.9188 27.8287 PRESSURE: 39229500 -241.858 -267.08 -103.351 -267.08 103.371 -142.149 -103.351 -142.149 35.2483 GPRESSURE: 39229500 -85.7512 -276.991 -69.1535 -34.0665 -122.572 -15.316 -164.599 -107.938 100.778 PRESSAVG: 39229500 -28.3267 -16.1964 16.086 -16.1964 -5.51276 29.2198 16.086 29.2198 -11.9549 GPRESSAVG: 39229500 -29.1095 -16.4955 14.9036 -17.2997 -7.13314 29.9379 17.5113 31.9694 -12.31 TIMING: 39229500 CPU: 4958.47, 0.00926868/step Wall: 4958.47, 0.00926868/step, 27.7301 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39229500 1863.1142 10420.7887 6882.9069 87.2117 -81543.2713 696.7398 0.0000 0.0000 24513.6715 -37078.8384 311.5229 -61592.5099 -36905.1848 309.5974 -34.4129 -35.8482 351533.4124 -15.2648 -16.1842 LDB: ============= START OF LOAD BALANCING ============== 4962.79 LDB: ============== END OF LOAD BALANCING =============== 4962.79 LDB: =============== DONE WITH MIGRATION ================ 4962.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4963.16 LDB: Largest compute 1074 load 0.042123 is 12.8% of average load 0.329698 LDB: Average compute 0.011259 is 3.4% of average load 0.329698 LDB: TIME 4963.16 LOAD: AVG 0.329698 MAX 0.352932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4963.17 LOAD: AVG 0.329698 MAX 0.352932 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4963.17 LOAD: AVG 0.329698 MAX 0.347483 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4963.17 LDB: =============== DONE WITH MIGRATION ================ 4963.17 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39230000 WRITING COORDINATES TO RESTART FILE AT STEP 39230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39230000 -546.67 -116.518 -94.085 -116.518 95.9757 190.08 -94.085 190.08 894.101 GPRESSURE: 39230000 -428.74 -208.956 63.883 -214.343 90.7025 52.4446 14.3285 88.8813 850.153 PRESSAVG: 39230000 -26.9075 -16.8258 6.86388 -16.8258 64.5765 -18.096 6.86388 -18.096 1.68066 GPRESSAVG: 39230000 -28.9452 -17.6048 7.22318 -16.1031 65.321 -16.7787 7.14629 -19.3717 1.39875 TIMING: 39230000 CPU: 4963.15, 0.00937523/step Wall: 4963.15, 0.00937523/step, 28.0476 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39230000 1861.8967 10426.1447 6957.1125 79.7640 -81598.2962 770.4225 0.0000 0.0000 24530.7498 -36972.2061 311.7400 -61502.9559 -36796.9324 310.4339 147.8024 170.7051 349452.7735 13.1166 12.5915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39230000 PRESSURE: 39230500 217.529 290.496 -13.4728 290.496 446.225 -202.366 -13.4728 -202.366 -40.128 GPRESSURE: 39230500 108.987 220.616 49.6275 157.956 416.46 -209.181 5.76225 -370.594 114.932 PRESSAVG: 39230500 24.6008 28.9077 18.0617 28.9077 34.5143 -6.9332 18.0617 -6.9332 15.5454 GPRESSAVG: 39230500 25.3799 28.672 18.3001 28.6668 34.9565 -7.68741 18.8012 -7.75434 15.504 TIMING: 39230500 CPU: 4967.81, 0.00931913/step Wall: 4967.81, 0.00931913/step, 27.8784 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39230500 1908.3833 10437.9637 6915.5380 87.3670 -81557.4687 642.5155 0.0000 0.0000 24463.2904 -37102.4109 310.8827 -61565.7013 -36926.3843 310.3017 207.8752 213.4598 349566.4825 24.8868 25.2801 PRESSURE: 39231000 -65.9625 152.271 65.0535 152.271 -53.972 70.2579 65.0535 70.2579 513.248 GPRESSURE: 39231000 92.2784 159.573 -72.2644 330.516 -29.3416 51.6273 20.3298 -60.359 402.291 PRESSAVG: 39231000 31.4475 -52.0992 24.8768 -52.0992 3.24535 -46.2813 24.8768 -46.2813 -4.23513 GPRESSAVG: 39231000 32.0687 -49.714 24.7306 -51.1782 2.57672 -47.7729 23.6589 -46.743 -4.7084 TIMING: 39231000 CPU: 4972.46, 0.00929945/step Wall: 4972.46, 0.00929945/step, 27.8183 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39231000 1889.8382 10449.0845 6878.1225 97.3412 -81277.6016 597.2267 0.0000 0.0000 24337.7210 -37028.2677 309.2869 -61365.9887 -36849.8108 310.3979 131.1045 155.0758 350765.8208 10.1526 9.9790 LDB: ============= START OF LOAD BALANCING ============== 4977.69 LDB: ============== END OF LOAD BALANCING =============== 4977.69 LDB: =============== DONE WITH MIGRATION ================ 4977.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4978.06 LDB: Largest compute 1884 load 0.040194 is 12.2% of average load 0.329804 LDB: Average compute 0.011225 is 3.4% of average load 0.329804 LDB: TIME 4978.07 LOAD: AVG 0.329804 MAX 0.355804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4978.07 LOAD: AVG 0.329804 MAX 0.355804 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4978.07 LOAD: AVG 0.329804 MAX 0.347511 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4978.07 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4978.08 PRESSURE: 39231500 165.649 -64.3797 -104.205 -64.3797 -100.006 12.507 -104.205 12.507 272.506 GPRESSURE: 39231500 196.5 27.5714 8.6577 -3.5363 29.7686 9.60128 -70.2033 -104.388 223.503 PRESSAVG: 39231500 -5.52915 35.7311 -30.6063 35.7311 3.68332 -33.4515 -30.6063 -33.4515 30.4938 GPRESSAVG: 39231500 -5.20559 34.1327 -31.0828 35.4904 3.40015 -31.8449 -32.7153 -32.5266 28.845 TIMING: 39231500 CPU: 4977.1, 0.00927619/step Wall: 4977.1, 0.00927619/step, 27.7474 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39231500 1868.7067 10490.3713 6957.6267 88.5936 -81387.8045 752.9168 0.0000 0.0000 24478.6850 -36750.9045 311.0783 -61229.5895 -36576.5621 310.8376 112.7160 149.9239 350451.4354 9.5493 9.0132 PRESSURE: 39232000 -250.386 -30.4334 -209.094 -30.4334 261.222 -191.324 -209.094 -191.324 -50.7865 GPRESSURE: 39232000 -182.378 -33.4792 -264.927 -2.55392 138.453 -107.205 -116.397 -28.9657 102.812 PRESSAVG: 39232000 -2.46019 22.9639 6.72991 22.9639 15.561 -7.07845 6.72991 -7.07845 -9.34667 GPRESSAVG: 39232000 -2.924 23.946 5.74902 22.7883 15.2754 -8.80026 5.84643 -6.77423 -7.81239 TIMING: 39232000 CPU: 4981.73, 0.00925254/step Wall: 4981.73, 0.00925254/step, 27.6754 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39232000 1931.9156 10450.2986 6920.8553 81.0269 -81181.9883 466.9876 0.0000 0.0000 24423.3493 -36907.5550 310.3751 -61330.9044 -36724.9779 311.5756 -13.3168 19.6287 350987.5547 1.2514 1.5130 PRESSURE: 39232500 84.4795 -90.7095 1.93148 -90.7095 531.722 156.652 1.93148 156.652 -502.906 GPRESSURE: 39232500 72.0546 -77.7172 29.3515 -156.334 447.644 282.516 -30.848 345.991 -381.419 PRESSAVG: 39232500 -45.7133 -4.20943 9.56754 -4.20943 56.882 -34.4294 9.56754 -34.4294 7.68229 GPRESSAVG: 39232500 -44.213 -5.79703 10.868 -3.37071 57.5552 -32.4843 10.1414 -37.9048 6.46963 TIMING: 39232500 CPU: 4986.36, 0.00926957/step Wall: 4986.36, 0.00926957/step, 27.725 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39232500 1933.7887 10458.2513 6930.7941 97.5897 -81538.8478 729.4192 0.0000 0.0000 24424.9188 -36964.0860 310.3950 -61389.0048 -36783.2750 310.9441 37.7649 46.0931 350373.1213 6.2837 6.6039 LDB: ============= START OF LOAD BALANCING ============== 4992.53 LDB: ============== END OF LOAD BALANCING =============== 4992.53 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4992.54 LDB: ============= START OF LOAD BALANCING ============== 4992.91 LDB: Largest compute 1972 load 0.041299 is 12.6% of average load 0.328674 LDB: Average compute 0.011226 is 3.4% of average load 0.328674 LDB: TIME 4992.91 LOAD: AVG 0.328674 MAX 0.35527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 4992.91 LOAD: AVG 0.328674 MAX 0.35527 PROXIES: TOTAL 1094 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 4992.91 LOAD: AVG 0.328674 MAX 0.346278 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 4992.92 LDB: =============== DONE WITH MIGRATION ================ 4992.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 39233000 525.021 -115.763 -122.066 -115.763 203.326 -22.3758 -122.066 -22.3758 1.91175 GPRESSURE: 39233000 521.324 -259.447 -289.847 -172.131 276.934 246.925 -32.5294 -70.3877 -8.42573 PRESSAVG: 39233000 -8.28238 33.5025 48.6333 33.5025 30.7145 -9.02463 48.6333 -9.02463 1.71874 GPRESSAVG: 39233000 -7.76345 34.1949 46.9524 33.8845 31.6756 -10.3346 48.8045 -7.83664 2.36271 TIMING: 39233000 CPU: 4991.01, 0.00930215/step Wall: 4991.01, 0.00930215/step, 27.8212 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39233000 1926.9090 10503.9903 6900.5983 91.8180 -81677.5878 718.4437 0.0000 0.0000 24384.1694 -37151.6590 309.8772 -61535.8284 -36977.8729 310.3939 243.4194 263.2773 350530.0401 8.0503 8.7583 PRESSURE: 39233500 -125.375 229.309 -22.3494 229.309 -36.8051 92.5318 -22.3494 92.5318 88.3033 GPRESSURE: 39233500 -77.0535 194.952 124.912 83.2517 44.8168 85.0934 -34.348 161.095 4.02196 PRESSAVG: 39233500 17.2414 -9.70866 61.5806 -9.70866 19.66 58.0635 61.5806 58.0635 9.49094 GPRESSAVG: 39233500 18.0961 -11.5422 61.4334 -9.31423 19.4293 57.5761 60.2851 58.1039 7.91147 TIMING: 39233500 CPU: 4995.68, 0.00932453/step Wall: 4995.68, 0.00932453/step, 27.8868 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39233500 1996.4561 10404.6027 6917.1259 90.1328 -81284.2183 365.5839 0.0000 0.0000 24537.8393 -36972.4777 311.8301 -61510.3170 -36790.8841 311.0002 -24.6257 -9.4049 350781.5764 15.4641 15.1456 PRESSURE: 39234000 205.742 80.7351 32.6257 80.7351 124.993 -159.967 32.6257 -159.967 -105.328 GPRESSURE: 39234000 327.782 169.541 106.351 -24.6366 64.8723 -70.2436 20.2093 -90.8342 -159.634 PRESSAVG: 39234000 -25.3736 15.3946 19.8697 15.3946 59.3897 39.2092 19.8697 39.2092 0.775781 GPRESSAVG: 39234000 -24.9107 15.2229 19.5646 16.175 59.9162 38.6315 19.028 38.4137 1.60546 TIMING: 39234000 CPU: 5000.31, 0.00926589/step Wall: 5000.31, 0.00926588/step, 27.7101 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39234000 1890.2460 10457.2027 6941.2632 75.8879 -81633.6928 847.2180 0.0000 0.0000 24403.9630 -37017.9119 310.1287 -61421.8749 -36838.2108 309.7202 75.1358 77.6735 349872.6858 11.5973 12.2036 PRESSURE: 39234500 -197.293 -120.252 200.275 -120.252 283.854 -236.369 200.275 -236.369 -17.7821 GPRESSURE: 39234500 -265.497 -295.021 92.1012 -57.3232 266.078 -161.039 146.808 -49.7094 138.355 PRESSAVG: 39234500 -43.9236 57.6497 62.6805 57.6497 12.3903 -52.8551 62.6805 -52.8551 -1.43821 GPRESSAVG: 39234500 -45.0331 59.098 61.8576 56.4724 11.5577 -53.076 63.336 -52.3635 -2.04493 TIMING: 39234500 CPU: 5004.96, 0.00929422/step Wall: 5004.96, 0.00929422/step, 27.7936 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39234500 1922.1612 10460.4201 6920.1444 99.0189 -81584.0147 664.9301 0.0000 0.0000 24402.0037 -37115.3363 310.1038 -61517.3400 -36929.8664 310.4002 22.9261 46.3117 351411.9892 -10.9905 -11.8401 LDB: ============= START OF LOAD BALANCING ============== 5007.42 LDB: ============== END OF LOAD BALANCING =============== 5007.42 LDB: =============== DONE WITH MIGRATION ================ 5007.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5007.79 LDB: Largest compute 3319 load 0.040808 is 12.4% of average load 0.329862 LDB: Average compute 0.011266 is 3.4% of average load 0.329862 LDB: TIME 5007.79 LOAD: AVG 0.329862 MAX 0.356917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5007.8 LOAD: AVG 0.329862 MAX 0.356917 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5007.8 LOAD: AVG 0.329862 MAX 0.347757 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5007.8 LDB: =============== DONE WITH MIGRATION ================ 5007.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39235000 WRITING COORDINATES TO RESTART FILE AT STEP 39235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39235000 -136.647 413.425 63.8067 413.425 70.038 -34.3303 63.8067 -34.3303 261.457 GPRESSURE: 39235000 15.0171 365.062 45.6029 282.956 157.484 80.4763 124.831 -3.93143 33.0549 PRESSAVG: 39235000 10.6898 0.399895 -9.44906 0.399895 -21.488 41.0454 -9.44906 41.0454 11.8712 GPRESSAVG: 39235000 12.7272 0.425159 -9.34754 -0.0882955 -20.5144 40.687 -8.6471 40.9177 11.8001 TIMING: 39235000 CPU: 5009.65, 0.00938881/step Wall: 5009.65, 0.00938881/step, 28.0752 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39235000 1917.8194 10377.0242 6909.8910 101.9762 -82018.5015 1025.0995 0.0000 0.0000 24243.1811 -37443.5101 308.0855 -61686.6912 -37267.8862 309.2318 64.9491 68.5187 349850.0522 0.3577 1.3376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39235000 PRESSURE: 39235500 298.005 -297.194 -407.626 -297.194 -140.038 32.6238 -407.626 32.6238 -737.137 GPRESSURE: 39235500 232.908 -272.404 -394.974 -352.834 -150.307 65.8367 -383.587 142.966 -566.846 PRESSAVG: 39235500 12.9524 20.2589 28.1276 20.2589 -6.46977 48.2177 28.1276 48.2177 13.2389 GPRESSAVG: 39235500 11.8559 19.8912 27.9971 21.6467 -5.2944 47.3159 28.7571 49.0369 12.9244 TIMING: 39235500 CPU: 5014.34, 0.00938734/step Wall: 5014.34, 0.00938734/step, 28.0694 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39235500 1930.5111 10378.3132 6899.5215 89.5112 -81465.6613 715.9428 0.0000 0.0000 24407.8105 -37044.0511 310.1776 -61451.8615 -36856.1777 309.5835 -193.0564 -161.4150 350170.3436 6.5738 6.4953 PRESSURE: 39236000 -370.64 -245.636 -338.996 -245.636 33.1264 -63.2487 -338.996 -63.2487 -915.99 GPRESSURE: 39236000 -237.088 -379.808 -343.037 -97.6608 -72.5181 -22.1365 -246.978 -23.5707 -871.608 PRESSAVG: 39236000 38.6961 -16.5893 32.6989 -16.5893 -23.0401 11.5177 32.6989 11.5177 37.2059 GPRESSAVG: 39236000 39.3381 -16.9092 31.2169 -14.3138 -25.0093 13.7424 34.3149 11.0129 36.7873 TIMING: 39236000 CPU: 5019.02, 0.00935903/step Wall: 5019.02, 0.00935903/step, 27.9835 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39236000 1910.0500 10498.6760 6966.9182 87.3348 -81428.4483 509.6688 0.0000 0.0000 24350.9701 -37104.8305 309.4553 -61455.8006 -36933.8819 310.4315 -417.8345 -393.7379 350212.8736 17.6206 17.0387 LDB: ============= START OF LOAD BALANCING ============== 5022.42 LDB: ============== END OF LOAD BALANCING =============== 5022.42 LDB: =============== DONE WITH MIGRATION ================ 5022.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5022.8 LDB: Largest compute 3320 load 0.041615 is 12.6% of average load 0.329629 LDB: Average compute 0.011227 is 3.4% of average load 0.329629 LDB: TIME 5022.8 LOAD: AVG 0.329629 MAX 0.357947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5022.8 LOAD: AVG 0.329629 MAX 0.357947 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5022.81 LOAD: AVG 0.329629 MAX 0.347389 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5022.81 LDB: =============== DONE WITH MIGRATION ================ 5022.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 39236500 -100.24 -375.063 27.9597 -375.063 -148.036 -139.996 27.9597 -139.996 30.5717 GPRESSURE: 39236500 -237.353 -357.037 123.212 -409.073 83.9411 -54.9377 -126.357 -95.1289 -39.0809 PRESSAVG: 39236500 41.4303 32.4638 8.85117 32.4638 -63.4342 21.93 8.85117 21.93 18.2099 GPRESSAVG: 39236500 40.0341 31.2157 11.8519 34.9628 -61.7433 21.8662 7.5508 18.9336 20.3204 TIMING: 39236500 CPU: 5023.73, 0.00941059/step Wall: 5023.73, 0.0094106/step, 28.1364 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39236500 1889.4375 10409.4706 6951.2509 87.0930 -81595.0645 631.4138 0.0000 0.0000 24394.9545 -37231.4442 310.0143 -61626.3987 -37045.8923 310.9498 -72.5681 -64.1644 350273.8645 -1.2647 -0.4629 PRESSURE: 39237000 590.95 -172.124 -42.6622 -172.124 185.655 -290.945 -42.6622 -290.945 40.8116 GPRESSURE: 39237000 549.507 -189.177 -21.5494 -213.149 214.237 -199.128 -3.2907 -101.808 89.7552 PRESSAVG: 39237000 34.0806 32.015 0.561978 32.015 -3.08107 29.5307 0.561978 29.5307 20.765 GPRESSAVG: 39237000 34.6061 34.2857 0.826744 31.0332 -3.16086 28.7197 1.65285 30.9358 20.3598 TIMING: 39237000 CPU: 5028.43, 0.00940672/step Wall: 5028.43, 0.00940672/step, 28.1235 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39237000 1833.4516 10520.2809 6928.3773 84.3046 -81396.6170 660.6472 0.0000 0.0000 24315.8905 -37053.6649 309.0095 -61369.5554 -36885.6430 310.2554 272.4722 284.4997 350104.6979 17.2548 17.2684 PRESSURE: 39237500 -79.5363 346.596 2.40129 346.596 330.116 -41.3481 2.40129 -41.3481 142.823 GPRESSURE: 39237500 -104.606 295.371 19.5158 101.867 265.12 -14.9679 -149.959 -152.231 263.418 PRESSAVG: 39237500 5.37475 -14.3474 -0.27557 -14.3474 45.0439 -39.0091 -0.27557 -39.0091 3.48491 GPRESSAVG: 39237500 4.07411 -14.5991 -0.229024 -14.8421 43.957 -38.5477 -0.995233 -40.0302 4.76543 TIMING: 39237500 CPU: 5033.11, 0.00936095/step Wall: 5033.11, 0.00936095/step, 27.9853 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39237500 1863.7607 10467.5602 6942.1543 89.6168 -81691.2222 851.0164 0.0000 0.0000 24294.4735 -37182.6404 308.7373 -61477.1139 -37006.6668 310.3121 131.1343 141.3104 349793.5354 17.9679 17.5989 LDB: ============= START OF LOAD BALANCING ============== 5037.45 LDB: ============== END OF LOAD BALANCING =============== 5037.45 LDB: =============== DONE WITH MIGRATION ================ 5037.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5037.82 LDB: Largest compute 282 load 0.042304 is 12.9% of average load 0.328274 LDB: Average compute 0.011246 is 3.4% of average load 0.328274 LDB: TIME 5037.83 LOAD: AVG 0.328274 MAX 0.355734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5037.83 LOAD: AVG 0.328274 MAX 0.355734 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5037.83 LOAD: AVG 0.328274 MAX 0.345904 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5037.84 LDB: =============== DONE WITH MIGRATION ================ 5037.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 39238000 205.129 -561.522 313.769 -561.522 -445.458 -112.61 313.769 -112.61 -151.232 GPRESSURE: 39238000 15.9728 -554.161 316.963 -565.14 -279 87.7137 171.038 -301.034 -120.536 PRESSAVG: 39238000 42.7075 -64.9353 -20.6575 -64.9353 10.9927 -5.37445 -20.6575 -5.37445 22.0274 GPRESSAVG: 39238000 42.5912 -63.0564 -21.2583 -63.574 9.61201 -4.18179 -20.0354 -6.05596 22.3486 TIMING: 39238000 CPU: 5037.8, 0.00936694/step Wall: 5037.8, 0.00936694/step, 28.0019 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39238000 1917.6770 10365.5166 6971.2004 92.2119 -81418.5709 686.4488 0.0000 0.0000 24372.7567 -37012.7594 309.7322 -61385.5161 -36827.1776 309.6686 -130.5199 -127.8545 350694.0006 25.2426 24.8506 PRESSURE: 39238500 -68.89 -242.928 -313.985 -242.928 -210.753 105.027 -313.985 105.027 115.573 GPRESSURE: 39238500 -12.7072 -309.69 -210.999 -187.594 -252.897 -100.871 -338.814 -15.7643 203.228 PRESSAVG: 39238500 109.907 -65.5594 -8.15596 -65.5594 -40.4317 -96.8435 -8.15596 -96.8435 11.4669 GPRESSAVG: 39238500 109.376 -67.5429 -6.2889 -66.3716 -40.4459 -96.1998 -8.05901 -95.3485 10.6278 TIMING: 39238500 CPU: 5042.5, 0.00940565/step Wall: 5042.5, 0.00940565/step, 28.1163 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39238500 1939.2235 10595.4929 6942.9994 91.6922 -81471.6104 652.6452 0.0000 0.0000 24296.8983 -36952.6590 308.7681 -61249.5573 -36778.0500 310.1943 -54.6902 -20.7923 349782.8437 26.9809 26.5192 PRESSURE: 39239000 -137.033 112.501 8.60183 112.501 171.716 476.239 8.60183 476.239 -384.794 GPRESSURE: 39239000 -149.981 149.979 59.6984 54.4513 120.275 378.285 64.383 273.654 -276.022 PRESSAVG: 39239000 98.5861 -99.9978 -2.08086 -99.9978 -18.9404 -14.7755 -2.08086 -14.7755 18.4869 GPRESSAVG: 39239000 99.9187 -100.941 -3.49345 -100.022 -18.6855 -14.9236 -2.15074 -14.3757 17.8385 TIMING: 39239000 CPU: 5047.19, 0.00938264/step Wall: 5047.19, 0.00938264/step, 28.0463 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39239000 1878.1715 10421.0511 6940.7470 94.4236 -81410.8508 501.8100 0.0000 0.0000 24536.3549 -37038.2928 311.8112 -61574.6477 -36857.8193 310.2594 -116.7034 -101.9094 349525.6324 32.7109 33.0239 LDB: ============= START OF LOAD BALANCING ============== 5052.46 LDB: ============== END OF LOAD BALANCING =============== 5052.46 LDB: =============== DONE WITH MIGRATION ================ 5052.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5052.83 LDB: Largest compute 3020 load 0.043096 is 13.1% of average load 0.329515 LDB: Average compute 0.011228 is 3.4% of average load 0.329515 LDB: TIME 5052.84 LOAD: AVG 0.329515 MAX 0.360544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5052.84 LOAD: AVG 0.329515 MAX 0.360544 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5052.84 LOAD: AVG 0.329515 MAX 0.347214 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5052.85 LDB: =============== DONE WITH MIGRATION ================ 5052.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 39239500 184.375 -134.873 169.989 -134.873 234.033 194.438 169.989 194.438 240.05 GPRESSURE: 39239500 137.337 -60.2116 186.171 -149.114 390.413 183.374 203.636 -92.1479 244.515 PRESSAVG: 39239500 70.1937 -45.9847 -39.3639 -45.9847 -34.7804 15.684 -39.3639 15.684 21.9662 GPRESSAVG: 39239500 69.6722 -44.9841 -38.4894 -46.7692 -33.2721 15.2096 -37.5898 13.7922 22.3203 TIMING: 39239500 CPU: 5051.88, 0.00936959/step Wall: 5051.88, 0.00936959/step, 28.006 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39239500 1917.1241 10427.5119 6926.9256 82.9022 -81730.5132 821.4927 0.0000 0.0000 24554.8671 -36999.6898 312.0464 -61554.5568 -36825.1908 310.4816 219.4859 257.4216 350595.9074 19.1265 19.5735 WRITING COORDINATES TO DCD FILE AT STEP 39240000 WRITING COORDINATES TO RESTART FILE AT STEP 39240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39240000 -223.745 -33.0007 -175.514 -33.0007 -358.307 -75.0256 -175.514 -75.0256 31.6278 GPRESSURE: 39240000 -83.7317 259.689 -142.512 -67.8747 -383.915 -179.898 -244.438 -21.3982 -26.9027 PRESSAVG: 39240000 -5.27454 -45.5176 -31.0756 -45.5176 9.56675 -31.1818 -31.0755 -31.1818 -3.60304 GPRESSAVG: 39240000 -4.3676 -45.4543 -31.5495 -44.563 9.09174 -31.6521 -29.0673 -30.6734 -2.87744 TIMING: 39240000 CPU: 5056.58, 0.00940498/step Wall: 5056.58, 0.00940498/step, 28.1105 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39240000 1901.0525 10415.5596 6949.9898 96.6238 -81401.3555 505.7201 0.0000 0.0000 24340.7268 -37191.6830 309.3251 -61532.4098 -37003.6737 309.3089 -183.4748 -164.8498 351193.8001 0.2297 0.6156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39240000 PRESSURE: 39240500 -299.399 -499.627 -88.938 -499.627 -376.44 -39.2692 -88.938 -39.2692 324.238 GPRESSURE: 39240500 -141.527 -629.248 -63.9161 -341.151 -401.564 -153.09 31.2316 75.7739 323.795 PRESSAVG: 39240500 -4.34885 -69.4139 -51.6149 -69.4139 54.0809 6.71049 -51.6149 6.71049 8.55046 GPRESSAVG: 39240500 -3.94673 -70.1717 -52.0703 -71.3441 52.4691 7.53778 -54.0167 6.7108 7.99367 TIMING: 39240500 CPU: 5061.28, 0.00941162/step Wall: 5061.28, 0.00941162/step, 28.129 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39240500 1841.3650 10479.1596 6895.8445 84.4203 -81110.0752 345.0617 0.0000 0.0000 24556.8759 -36907.3483 312.0720 -61464.2242 -36729.8977 309.0862 -117.2005 -73.0985 350735.0706 19.4275 18.8387 LDB: ============= START OF LOAD BALANCING ============== 5067.49 LDB: ============== END OF LOAD BALANCING =============== 5067.49 LDB: =============== DONE WITH MIGRATION ================ 5067.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5067.87 LDB: Largest compute 854 load 0.040534 is 12.3% of average load 0.330325 LDB: Average compute 0.011259 is 3.4% of average load 0.330325 LDB: TIME 5067.88 LOAD: AVG 0.330325 MAX 0.367142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5067.88 LOAD: AVG 0.330325 MAX 0.367142 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5067.88 LOAD: AVG 0.330325 MAX 0.348069 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5067.88 LDB: =============== DONE WITH MIGRATION ================ 5067.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39241000 6.97183 115.31 -271.233 115.31 184.761 -73.8318 -271.233 -73.8318 -67.7495 GPRESSURE: 39241000 27.1072 160.708 -201.595 91.9539 204.594 -74.9959 -356.524 -39.2667 -7.37132 PRESSAVG: 39241000 7.2076 -7.41435 -13.4804 -7.41435 -10.4193 -13.1253 -13.4804 -13.1253 -17.0962 GPRESSAVG: 39241000 6.43122 -5.91029 -13.0237 -8.7851 -8.29047 -11.9343 -14.0978 -12.1462 -18.0595 TIMING: 39241000 CPU: 5065.98, 0.00939754/step Wall: 5065.98, 0.00939754/step, 28.0856 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39241000 1930.7210 10504.7569 6961.5139 90.2047 -81401.2713 543.4086 0.0000 0.0000 24552.4590 -36818.2071 312.0158 -61370.6662 -36627.5252 310.2735 41.3278 74.7765 350086.2354 -6.7693 -6.6396 PRESSURE: 39241500 247.416 -60.1621 -217.631 -60.1621 9.52934 -29.7837 -217.631 -29.7837 41.4131 GPRESSURE: 39241500 345.293 -232.418 -158.753 -151.161 -74.1271 -132.911 -171.909 -63.9734 86.2297 PRESSAVG: 39241500 -15.2998 -59.7804 -61.52 -59.7804 -11.0602 15.5634 -61.52 15.5634 -30.4864 GPRESSAVG: 39241500 -13.8282 -60.4403 -61.1539 -58.4585 -10.3401 15.8013 -61.8653 14.2692 -30.3228 TIMING: 39241500 CPU: 5070.64, 0.00930796/step Wall: 5070.64, 0.00930796/step, 27.8166 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39241500 1904.8765 10475.8557 6964.5684 91.8675 -81434.8574 558.4979 0.0000 0.0000 24491.6439 -36947.5476 311.2430 -61439.1915 -36775.7685 311.1346 99.4530 119.1318 349836.0126 -18.9488 -18.1637 PRESSURE: 39242000 -1076.38 -306.524 -60.7311 -306.524 -385.641 -154.37 -60.7311 -154.37 67.0755 GPRESSURE: 39242000 -892.181 -365.521 -143.95 -288.13 -382.453 -117.857 141.878 -290.881 -58.7577 PRESSAVG: 39242000 -64.6788 -40.794 -75.9096 -40.794 37.0196 -59.8099 -75.9096 -59.8099 -9.12831 GPRESSAVG: 39242000 -62.7309 -41.0342 -77.6513 -40.074 36.3342 -60.3622 -75.1913 -57.8423 -10.8774 TIMING: 39242000 CPU: 5075.31, 0.00935111/step Wall: 5075.31, 0.00935111/step, 27.9442 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39242000 1926.1371 10540.4288 6974.8439 87.3595 -81492.5064 492.5989 0.0000 0.0000 24336.8745 -37134.2637 309.2762 -61471.1382 -36958.7797 309.4771 -464.9818 -444.4641 349721.6650 -12.2625 -12.4247 PRESSURE: 39242500 -376.961 258.972 -96.3364 258.972 133.108 -111.227 -96.3364 -111.227 -195.132 GPRESSURE: 39242500 -411.697 327.449 -184.417 384.958 134.619 -126.521 70.5091 -232.997 -105.151 PRESSAVG: 39242500 -108.113 8.9774 46.2356 8.9774 51.7945 -11.1614 46.2356 -11.1614 5.20035 GPRESSAVG: 39242500 -107.66 9.83465 49.3467 8.14709 52.9912 -8.6459 45.0675 -12.1505 5.4555 TIMING: 39242500 CPU: 5079.98, 0.00934439/step Wall: 5079.98, 0.00934439/step, 27.9229 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39242500 1862.5125 10500.4287 6947.0784 97.1769 -81651.9765 672.0528 0.0000 0.0000 24470.7029 -37102.0243 310.9769 -61572.7272 -36931.5357 309.8077 -146.3286 -127.4098 349429.7382 -17.0394 -16.4046 LDB: ============= START OF LOAD BALANCING ============== 5082.45 LDB: ============== END OF LOAD BALANCING =============== 5082.45 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5082.45 LDB: ============= START OF LOAD BALANCING ============== 5082.83 LDB: Largest compute 166 load 0.042497 is 12.8% of average load 0.330924 LDB: Average compute 0.011287 is 3.4% of average load 0.330924 LDB: TIME 5082.83 LOAD: AVG 0.330924 MAX 0.368826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5082.83 LOAD: AVG 0.330924 MAX 0.368826 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5082.83 LOAD: AVG 0.330924 MAX 0.348707 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5082.84 LDB: =============== DONE WITH MIGRATION ================ 5082.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 39243000 14.1787 137.451 -289.724 137.451 -114.304 -57.7856 -289.724 -57.7856 121.651 GPRESSURE: 39243000 44.8529 -8.29548 -298.73 43.3973 -74.6767 -166.874 -29.0797 162.187 166.811 PRESSAVG: 39243000 -56.0874 8.88152 -31.4937 8.88152 76.7103 21.0359 -31.4937 21.0359 4.53277 GPRESSAVG: 39243000 -57.1666 7.68503 -30.5909 7.60601 76.8991 21.6627 -30.9564 21.3157 6.15824 TIMING: 39243000 CPU: 5084.66, 0.00935022/step Wall: 5084.66, 0.00935023/step, 27.939 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39243000 1911.2361 10405.5077 6898.9584 87.6559 -81587.9645 539.9320 0.0000 0.0000 24589.1812 -37155.4933 312.4825 -61744.6745 -36985.7124 310.1976 7.1752 45.6623 349636.9662 8.3852 8.6303 PRESSURE: 39243500 -306.395 -206.983 -31.0086 -206.983 -28.0533 -92.91 -31.0086 -92.91 -292.925 GPRESSURE: 39243500 -309.521 -242.632 -170.608 -344.286 -106.45 -173.701 -65.876 38.9063 -150.144 PRESSAVG: 39243500 37.3953 7.38646 -19.075 7.38646 -28.3507 -0.162508 -19.075 -0.162508 -5.14364 GPRESSAVG: 39243500 36.5532 7.17236 -18.9542 8.98131 -27.6958 1.0447 -21.7058 3.02675 -2.18327 TIMING: 39243500 CPU: 5089.34, 0.00937035/step Wall: 5089.34, 0.00937035/step, 27.9978 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39243500 1922.0854 10383.6979 6950.7080 80.8080 -81629.2972 659.7747 0.0000 0.0000 24169.3556 -37462.8676 307.1473 -61632.2232 -37283.4535 309.2200 -209.1244 -188.7050 350609.5455 1.3003 2.2247 PRESSURE: 39244000 44.374 151.137 83.6822 151.137 147.554 367.737 83.6822 367.737 489.483 GPRESSURE: 39244000 18.5265 150.382 -12.4755 168.643 179.063 376.97 -19.3429 415.236 502.484 PRESSAVG: 39244000 54.6058 -16.9332 -19.2915 -16.9332 -48.5557 40.672 -19.2915 40.672 34.0476 GPRESSAVG: 39244000 53.8467 -18.6791 -18.4217 -16.6165 -46.7223 41.7713 -17.6691 39.6474 34.1476 TIMING: 39244000 CPU: 5094.05, 0.00941227/step Wall: 5094.05, 0.00941227/step, 28.1218 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39244000 1880.7553 10386.5314 6920.2042 88.9212 -81484.8072 576.2984 0.0000 0.0000 24367.5066 -37264.5902 309.6654 -61632.0968 -37084.2406 308.4826 227.1369 233.3578 350391.5937 13.3659 13.7573 LDB: ============= START OF LOAD BALANCING ============== 5097.46 LDB: ============== END OF LOAD BALANCING =============== 5097.46 LDB: =============== DONE WITH MIGRATION ================ 5097.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5097.83 LDB: Largest compute 3319 load 0.042216 is 12.8% of average load 0.329462 LDB: Average compute 0.011226 is 3.4% of average load 0.329462 LDB: TIME 5097.84 LOAD: AVG 0.329462 MAX 0.363883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5097.84 LOAD: AVG 0.329462 MAX 0.363883 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5097.84 LOAD: AVG 0.329462 MAX 0.347326 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5097.85 LDB: =============== DONE WITH MIGRATION ================ 5097.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 39244500 -309.74 -123.789 -27.8136 -123.789 740.652 36.0103 -27.8136 36.0103 -98.8927 GPRESSURE: 39244500 -114.414 -175.024 57.0111 -30.6971 708.055 -10.3534 -152.86 -23.3535 -183.104 PRESSAVG: 39244500 15.7936 49.2082 -77.3919 49.2082 22.4602 -20.0584 -77.3919 -20.0584 -2.05892 GPRESSAVG: 39244500 14.6479 47.7448 -77.0948 49.5393 23.1379 -19.0422 -78.0639 -19.7462 -3.36909 TIMING: 39244500 CPU: 5098.75, 0.0093885/step Wall: 5098.75, 0.0093885/step, 28.0495 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39244500 1905.1848 10386.0815 6933.3853 83.7377 -81573.9436 811.5040 0.0000 0.0000 24480.8200 -36973.2304 311.1054 -61454.0504 -36802.7163 309.9620 110.6731 136.8456 350217.3859 12.0650 11.4722 WRITING COORDINATES TO DCD FILE AT STEP 39245000 WRITING COORDINATES TO RESTART FILE AT STEP 39245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39245000 52.9342 -122.622 -75.3601 -122.622 -64.0824 173.971 -75.3601 173.971 285.394 GPRESSURE: 39245000 -32.1202 -164.913 -150.774 16.4484 137.083 190.114 -67.7214 26.2171 225.442 PRESSAVG: 39245000 -7.36332 5.64461 -0.069063 5.64461 15.9452 26.7335 -0.069063 26.7335 -6.08679 GPRESSAVG: 39245000 -6.49359 7.51009 -0.882046 7.30361 15.8405 26.1644 -0.104519 24.561 -6.7977 TIMING: 39245000 CPU: 5103.42, 0.00934345/step Wall: 5103.42, 0.00934345/step, 27.9136 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39245000 1932.9891 10392.1516 6930.4795 95.5989 -81408.7444 769.5393 0.0000 0.0000 24209.6972 -37078.2887 307.6600 -61287.9859 -36901.8728 310.5753 91.4151 110.1348 350966.8500 0.8317 0.8497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39245000 PRESSURE: 39245500 -25.5093 249.057 -123.734 249.057 77.911 -24.2834 -123.734 -24.2834 197.982 GPRESSURE: 39245500 7.35926 239.443 -175.416 253.632 47.8245 -98.4183 35.8798 -91.6272 274.258 PRESSAVG: 39245500 16.789 75.114 24.9214 75.114 -8.45343 1.79726 24.9214 1.79726 0.487526 GPRESSAVG: 39245500 16.7496 74.8118 25.6681 73.8738 -10.2588 3.30843 24.1647 2.2414 1.54029 TIMING: 39245500 CPU: 5108.09, 0.00934897/step Wall: 5108.09, 0.00934897/step, 27.9287 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39245500 1884.4435 10317.4356 6905.8486 105.7365 -81464.8284 599.6338 0.0000 0.0000 24407.1877 -37244.5427 310.1697 -61651.7304 -37074.1994 310.1130 83.4612 109.8140 351303.8984 2.9410 2.6770 LDB: ============= START OF LOAD BALANCING ============== 5112.42 LDB: ============== END OF LOAD BALANCING =============== 5112.42 LDB: =============== DONE WITH MIGRATION ================ 5112.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5112.8 LDB: Largest compute 1140 load 0.042531 is 12.9% of average load 0.330032 LDB: Average compute 0.011218 is 3.4% of average load 0.330032 LDB: TIME 5112.8 LOAD: AVG 0.330032 MAX 0.3578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5112.8 LOAD: AVG 0.330032 MAX 0.3578 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5112.8 LOAD: AVG 0.330032 MAX 0.347816 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5112.81 LDB: =============== DONE WITH MIGRATION ================ 5112.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 39246000 -442.058 100.969 -388.857 100.969 114.78 -93.1518 -388.857 -93.1518 428.448 GPRESSURE: 39246000 -386.478 96.8442 -465.064 144.764 64.6454 -167.42 -360.545 -38.5742 435.432 PRESSAVG: 39246000 -35.9879 42.6827 -79.7011 42.6827 -25.32 18.9097 -79.7011 18.9097 6.30995 GPRESSAVG: 39246000 -38.1378 40.7783 -79.1833 41.0025 -26.5865 18.1548 -79.3661 20.305 6.64797 TIMING: 39246000 CPU: 5112.76, 0.00933026/step Wall: 5112.76, 0.00933026/step, 27.8716 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39246000 1871.6635 10462.2738 6923.9706 83.7362 -81453.4898 760.3761 0.0000 0.0000 24507.0303 -36844.4392 311.4385 -61351.4695 -36675.4006 310.8221 33.7230 37.8666 351797.7780 -18.3327 -19.3588 PRESSURE: 39246500 -73.679 -89.2469 207.09 -89.2469 -366.579 315.696 207.09 315.696 -621.565 GPRESSURE: 39246500 -158.531 -195.894 255.846 -68.7706 -157.587 415.333 215.228 351.603 -664.464 PRESSAVG: 39246500 -44.1511 19.6748 6.14083 19.6748 52.3287 -13.3808 6.14083 -13.3808 23.6991 GPRESSAVG: 39246500 -43.8641 20.4736 7.49384 19.3281 51.4985 -13.5575 7.20664 -13.5289 22.3244 TIMING: 39246500 CPU: 5117.45, 0.00938585/step Wall: 5117.45, 0.00938584/step, 28.0363 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39246500 1940.5856 10487.6617 6870.9026 86.9480 -81277.8429 553.6824 0.0000 0.0000 24294.1826 -37043.8800 308.7336 -61338.0626 -36860.6703 311.1453 -353.9408 -326.8608 351518.8816 10.6256 9.9862 PRESSURE: 39247000 281.658 126.16 -177.478 126.16 537.396 372.076 -177.478 372.076 18.7727 GPRESSURE: 39247000 185.215 94.1754 -224.089 90.7546 633.431 410.899 -72.4108 729.219 100.44 PRESSAVG: 39247000 -69.4358 33.0484 33.7855 33.0484 31.0268 -17.7338 33.7855 -17.7338 -1.03416 GPRESSAVG: 39247000 -68.7597 31.661 32.5924 33.5344 29.8426 -15.7225 34.1922 -20.5634 -2.26225 TIMING: 39247000 CPU: 5122.14, 0.00938623/step Wall: 5122.14, 0.00938623/step, 28.0361 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39247000 1871.5340 10327.0503 6878.0552 88.5041 -81472.0711 806.0847 0.0000 0.0000 24432.2657 -37068.5769 310.4884 -61500.8426 -36898.5447 309.5074 279.2757 306.3619 349905.9219 -13.1477 -13.7264 LDB: ============= START OF LOAD BALANCING ============== 5127.4 LDB: ============== END OF LOAD BALANCING =============== 5127.4 LDB: =============== DONE WITH MIGRATION ================ 5127.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5127.78 LDB: Largest compute 1140 load 0.042060 is 12.8% of average load 0.329304 LDB: Average compute 0.011260 is 3.4% of average load 0.329304 LDB: TIME 5127.78 LOAD: AVG 0.329304 MAX 0.360555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5127.78 LOAD: AVG 0.329304 MAX 0.360555 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5127.78 LOAD: AVG 0.329304 MAX 0.347031 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5127.79 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5127.79 PRESSURE: 39247500 145.995 186.725 84.3438 186.725 138.564 -0.254669 84.3438 -0.254669 -71.9907 GPRESSURE: 39247500 256.805 158.303 36.3123 7.10042 149.519 51.4644 235.89 12.7795 -155.687 PRESSAVG: 39247500 -63.3977 72.183 -2.338 72.183 91.5442 -38.5666 -2.338 -38.5666 -1.50758 GPRESSAVG: 39247500 -63.4924 72.645 -1.74552 70.8103 92.3497 -40.3361 -1.41743 -39.1667 -2.43779 TIMING: 39247500 CPU: 5126.82, 0.00935764/step Wall: 5126.82, 0.00935764/step, 27.9495 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39247500 1932.6336 10498.7727 6868.4909 91.3398 -80940.1153 339.8299 0.0000 0.0000 24374.2906 -36834.7577 309.7517 -61209.0483 -36650.9606 310.2347 70.8561 83.5456 349870.7544 8.8796 8.8065 PRESSURE: 39248000 113.529 -351.251 111.29 -351.251 163.137 -23.4963 111.29 -23.4963 150.519 GPRESSURE: 39248000 286.802 -84.9945 86.1349 -186.266 36.36 -34.3807 101.966 -65.7642 155.587 PRESSAVG: 39248000 -60.7581 -68.3213 46.5266 -68.3213 -1.12958 -18.3049 46.5266 -18.3049 -16.0063 GPRESSAVG: 39248000 -60.5011 -69.1805 45.9056 -68.6546 -0.906325 -18.6631 47.6458 -14.5701 -13.8779 TIMING: 39248000 CPU: 5131.54, 0.00944087/step Wall: 5131.54, 0.00944087/step, 28.1967 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39248000 1893.6190 10496.9601 6919.0098 101.4546 -81379.9612 622.1611 0.0000 0.0000 24327.4192 -37019.3375 309.1560 -61346.7567 -36841.2286 311.1616 142.3949 159.5830 350479.0496 -25.9647 -25.0951 PRESSURE: 39248500 -86.896 484.588 201.583 484.588 10.4755 70.4816 201.583 70.4816 -81.684 GPRESSURE: 39248500 8.61902 416.532 149.79 139.351 -87.7141 113.852 286.022 -79.1921 5.18271 PRESSAVG: 39248500 -47.7862 -33.0705 -4.94067 -33.0705 -2.54506 8.13282 -4.94067 8.13282 0.751365 GPRESSAVG: 39248500 -46.9801 -32.944 -3.76256 -33.6317 -1.26511 8.0526 -4.82076 7.93414 -1.02593 TIMING: 39248500 CPU: 5136.27, 0.00945584/step Wall: 5136.27, 0.00945584/step, 28.2401 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39248500 1913.6896 10367.5559 6944.0257 85.3388 -81381.3644 718.1027 0.0000 0.0000 24192.4481 -37160.2036 307.4408 -61352.6517 -36986.4534 310.0575 -52.7015 -24.6375 350532.5982 -16.5266 -16.4237 LDB: ============= START OF LOAD BALANCING ============== 5142.5 LDB: ============== END OF LOAD BALANCING =============== 5142.5 LDB: =============== DONE WITH MIGRATION ================ 5142.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5142.88 LDB: Largest compute 3020 load 0.042040 is 12.7% of average load 0.329951 LDB: Average compute 0.011265 is 3.4% of average load 0.329951 LDB: TIME 5142.89 LOAD: AVG 0.329951 MAX 0.361265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5142.89 LOAD: AVG 0.329951 MAX 0.361265 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5142.89 LOAD: AVG 0.329951 MAX 0.347178 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5142.9 LDB: =============== DONE WITH MIGRATION ================ 5142.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39249000 -286.49 106.217 248.831 106.217 8.93128 157.263 248.831 157.263 46.318 GPRESSURE: 39249000 -230.657 14.6944 265.732 -4.28255 65.4732 181.312 280.883 140.911 -15.3423 PRESSAVG: 39249000 -37.5411 5.40195 63.3608 5.40195 49.5707 33.5891 63.3608 33.5891 23.2314 GPRESSAVG: 39249000 -37.7911 6.16632 64.0421 6.80624 49.8042 34.3628 64.3997 32.7824 23.7265 TIMING: 39249000 CPU: 5141, 0.00945786/step Wall: 5141, 0.00945786/step, 28.2448 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39249000 1888.5068 10430.2251 6860.0386 88.4362 -81285.0630 541.0322 0.0000 0.0000 24310.6563 -37166.1678 308.9430 -61476.8241 -36991.3495 309.0328 -77.0801 -60.1754 349752.5808 11.7537 11.9132 PRESSURE: 39249500 -80.1189 -246.773 -164.311 -246.773 -428.046 214.565 -164.311 214.565 107.038 GPRESSURE: 39249500 9.30837 -209.968 10.4145 -227.739 -358.379 122.324 -183.674 289.33 -34.8706 PRESSAVG: 39249500 -47.3312 -5.10214 7.2701 -5.10214 54.1389 -1.13753 7.2701 -1.13753 6.3824 GPRESSAVG: 39249500 -48.5757 -3.079 8.81422 -8.72058 53.4445 -1.57307 7.60743 -0.64536 7.65282 TIMING: 39249500 CPU: 5145.66, 0.00932319/step Wall: 5145.66, 0.00932319/step, 27.8414 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39249500 1867.2007 10373.3915 6918.9761 80.4234 -81392.9041 601.4406 0.0000 0.0000 24389.9240 -37161.5477 309.9503 -61551.4717 -36989.6226 309.7720 -133.7091 -127.9804 350152.6319 4.3967 4.1739 WRITING COORDINATES TO DCD FILE AT STEP 39250000 WRITING COORDINATES TO RESTART FILE AT STEP 39250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39250000 -126.234 -15.4777 -14.6633 -15.4777 -175.396 -18.4915 -14.6633 -18.4915 138.083 GPRESSURE: 39250000 -92.2617 32.533 -31.2175 38.64 -252.424 205.237 44.7712 45.2655 270.206 PRESSAVG: 39250000 -24.8032 -14.9334 -48.5535 -14.9334 21.0324 -64.0759 -48.5535 -64.0759 10.5971 GPRESSAVG: 39250000 -24.24 -14.4531 -47.7761 -15.2613 21.9538 -63.7466 -49.464 -62.4296 12.4465 TIMING: 39250000 CPU: 5150.32, 0.00932216/step Wall: 5150.32, 0.00932216/step, 27.837 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39250000 1910.8410 10392.4050 6917.1872 93.4984 -81267.9943 452.8611 0.0000 0.0000 24347.6713 -37153.5303 309.4134 -61501.2017 -36978.9262 309.7747 -54.5157 -24.8264 351218.1928 2.2754 3.3868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39250000 PRESSURE: 39250500 -193.337 204.359 -148.75 204.359 -259.87 130.468 -148.75 130.468 116.781 GPRESSURE: 39250500 -271.738 185.128 -80.4851 171.108 -164.993 103.707 9.39278 246.412 140.716 PRESSAVG: 39250500 -60.1105 33.3253 -36.8214 33.3253 48.3426 6.71163 -36.8214 6.71163 -8.31232 GPRESSAVG: 39250500 -59.4337 32.7364 -37.7575 34.2384 48.6319 8.74729 -37.7939 3.65547 -8.42926 TIMING: 39250500 CPU: 5154.99, 0.00932768/step Wall: 5154.99, 0.00932768/step, 27.8522 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39250500 1912.6296 10305.9567 6889.5091 90.8167 -81218.4567 334.8262 0.0000 0.0000 24471.7954 -37212.9229 310.9908 -61684.7184 -37031.0650 309.9599 -112.1417 -98.6715 350534.3129 -6.6934 -6.4104 LDB: ============= START OF LOAD BALANCING ============== 5157.45 LDB: ============== END OF LOAD BALANCING =============== 5157.45 LDB: =============== DONE WITH MIGRATION ================ 5157.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5157.83 LDB: Largest compute 832 load 0.040427 is 12.2% of average load 0.331944 LDB: Average compute 0.011290 is 3.4% of average load 0.331944 LDB: TIME 5157.83 LOAD: AVG 0.331944 MAX 0.359308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5157.83 LOAD: AVG 0.331944 MAX 0.359308 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5157.83 LOAD: AVG 0.331944 MAX 0.349915 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5157.84 LDB: =============== DONE WITH MIGRATION ================ 5157.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 39251000 -607.317 -142.84 320.71 -142.84 -325.984 -60.0093 320.71 -60.0093 14.5264 GPRESSURE: 39251000 -647.878 -261.473 350.458 -140.931 -285.397 52.0723 315.44 -195.526 19.1902 PRESSAVG: 39251000 27.7363 10.8069 2.26071 10.8069 -19.5603 23.8141 2.26071 23.8141 -4.38029 GPRESSAVG: 39251000 26.7874 9.38361 4.65175 10.29 -20.2804 23.6113 -0.505926 24.3313 -4.89068 TIMING: 39251000 CPU: 5159.67, 0.00936185/step Wall: 5159.67, 0.00936185/step, 27.9529 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39251000 1941.4619 10525.9637 6936.3863 93.3666 -81165.9149 348.6834 0.0000 0.0000 24508.3045 -36811.7485 311.4547 -61320.0530 -36631.0193 310.2834 -306.2582 -304.6950 350569.7037 1.2652 0.5388 PRESSURE: 39251500 -193.437 41.212 -180.795 41.212 -214.988 182.018 -180.795 182.018 -18.3938 GPRESSURE: 39251500 -160.586 39.8985 -183.963 134.143 -199.553 249.159 -16.0236 45.9135 -21.6148 PRESSAVG: 39251500 1.96574 66.5602 52.3969 66.5602 -8.2524 26.0447 52.3969 26.0447 7.10933 GPRESSAVG: 39251500 2.61949 67.4227 51.4527 67.0718 -10.0301 25.2536 54.1667 26.2132 5.59662 TIMING: 39251500 CPU: 5164.34, 0.0093572/step Wall: 5164.34, 0.0093572/step, 27.9377 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39251500 1960.0778 10409.1985 6883.5647 100.5950 -81401.7981 542.4316 0.0000 0.0000 24343.2626 -37162.6679 309.3573 -61505.9305 -36975.0915 310.7373 -142.2728 -127.2510 351103.8208 0.2742 -0.6047 PRESSURE: 39252000 -221.194 291.965 40.4063 291.965 -302.085 323.106 40.4063 323.106 -590.121 GPRESSURE: 39252000 -195.678 387.096 -1.2547 280.279 -262.093 313.564 -58.4765 152.114 -600.605 PRESSAVG: 39252000 -67.462 59.9396 -28.2149 59.9396 72.6521 -16.9229 -28.2149 -16.9229 -13.3839 GPRESSAVG: 39252000 -69.1738 62.2091 -27.5059 59.7297 73.1449 -16.6935 -28.1336 -17.3147 -12.0805 TIMING: 39252000 CPU: 5168.99, 0.00928547/step Wall: 5168.99, 0.00928547/step, 27.7223 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39252000 1926.0913 10364.3993 6925.8310 94.0218 -81425.6129 643.9233 0.0000 0.0000 24406.4476 -37064.8985 310.1603 -61471.3462 -36875.9933 309.3941 -371.1334 -352.7919 351320.1801 -2.7312 -2.7031 LDB: ============= START OF LOAD BALANCING ============== 5172.37 LDB: ============== END OF LOAD BALANCING =============== 5172.37 LDB: =============== DONE WITH MIGRATION ================ 5172.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5172.75 LDB: Largest compute 3020 load 0.045220 is 13.7% of average load 0.328982 LDB: Average compute 0.011200 is 3.4% of average load 0.328982 LDB: TIME 5172.75 LOAD: AVG 0.328982 MAX 0.353511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5172.76 LOAD: AVG 0.328982 MAX 0.353511 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5172.76 LOAD: AVG 0.328982 MAX 0.346754 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5172.76 LDB: =============== DONE WITH MIGRATION ================ 5172.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39252500 73.0956 24.3058 253.788 24.3058 -424.458 224.235 253.788 224.235 -475.417 GPRESSURE: 39252500 150.709 -45.8526 181.663 -141.38 -382.46 341.522 269.297 131.975 -565.442 PRESSAVG: 39252500 -74.1669 26.8517 -10.681 26.8517 57.697 3.83321 -10.681 3.83321 -6.07553 GPRESSAVG: 39252500 -72.9117 26.4002 -12.122 25.3857 57.6327 3.34045 -11.9507 2.27817 -7.12475 TIMING: 39252500 CPU: 5173.63, 0.00928095/step Wall: 5173.63, 0.00928095/step, 27.7075 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39252500 1947.1908 10377.8241 6919.9511 101.0180 -81434.3151 554.8967 0.0000 0.0000 24489.9924 -37043.4420 311.2220 -61533.4344 -36868.9234 309.4637 -275.5930 -265.7309 352017.3519 -7.5152 -7.4679 PRESSURE: 39253000 -91.766 287.947 183.969 287.947 321.227 -67.0157 183.969 -67.0157 95.9172 GPRESSURE: 39253000 41.8708 49.6684 95.0206 336.858 235.727 -147.858 99.4974 0.593357 121.741 PRESSAVG: 39253000 -50.2742 23.0797 -4.98428 23.0797 33.0197 -24.7628 -4.98428 -24.7628 27.597 GPRESSAVG: 39253000 -51.9888 23.1833 -4.82791 24.5469 32.0693 -26.612 -4.27933 -24.4124 27.5818 TIMING: 39253000 CPU: 5178.28, 0.00930387/step Wall: 5178.28, 0.00930387/step, 27.7746 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39253000 1900.6585 10477.4828 6908.0566 91.5651 -81274.9741 660.1034 0.0000 0.0000 24354.0442 -36883.0635 309.4944 -61237.1077 -36706.4163 310.9150 108.4596 133.1126 350491.6692 3.4475 2.5541 PRESSURE: 39253500 383.702 -154.515 283.675 -154.515 57.3299 301.975 283.675 301.975 164.237 GPRESSURE: 39253500 291.49 -126.855 438.312 -322.882 47.1045 363.102 261.441 527.912 284.883 PRESSAVG: 39253500 1.48126 32.7582 27.5598 32.7582 25.6051 -62.8205 27.5598 -62.8205 -13.4714 GPRESSAVG: 39253500 1.0739 33.1911 28.033 31.3609 28.4918 -62.8247 25.9382 -61.7248 -14.5115 TIMING: 39253500 CPU: 5182.96, 0.0093545/step Wall: 5182.96, 0.0093545/step, 27.9245 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39253500 1975.4000 10419.7405 6947.3663 85.9256 -81366.8078 492.6757 0.0000 0.0000 24301.1908 -37144.5089 308.8227 -61445.6997 -36962.7278 310.5281 201.7562 207.8256 349001.3134 4.5383 5.0181 LDB: ============= START OF LOAD BALANCING ============== 5187.29 LDB: ============== END OF LOAD BALANCING =============== 5187.29 LDB: =============== DONE WITH MIGRATION ================ 5187.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5187.67 LDB: Largest compute 1184 load 0.042881 is 13.0% of average load 0.330245 LDB: Average compute 0.011271 is 3.4% of average load 0.330245 LDB: TIME 5187.67 LOAD: AVG 0.330245 MAX 0.36048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5187.67 LOAD: AVG 0.330245 MAX 0.36048 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5187.67 LOAD: AVG 0.330245 MAX 0.348076 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5187.68 LDB: =============== DONE WITH MIGRATION ================ 5187.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39254000 -361.528 -234.906 48.3935 -234.906 -596.113 61.6162 48.3935 61.6162 -274.731 GPRESSURE: 39254000 -367.914 -62.856 41.7506 105.552 -538.643 23.8496 56.906 60.4231 -281.095 PRESSAVG: 39254000 6.04466 21.9154 20.4465 21.9154 -41.4752 -12.5907 20.4465 -12.5907 28.5678 GPRESSAVG: 39254000 8.27268 21.1653 20.4659 23.0224 -41.6461 -14.2044 21.1239 -13.6634 27.8099 TIMING: 39254000 CPU: 5187.65, 0.00938686/step Wall: 5187.65, 0.00938686/step, 28.0198 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39254000 1902.5851 10385.4798 6938.3382 85.1701 -80940.2731 179.5115 0.0000 0.0000 24128.6312 -37320.5572 306.6298 -61449.1884 -37140.0298 309.6745 -410.7903 -395.8840 350762.7725 -2.2876 -1.8545 PRESSURE: 39254500 126.326 -128.483 117.699 -128.483 -262.254 -51.544 117.699 -51.544 9.9197 GPRESSURE: 39254500 136.472 -232.581 326.973 -208.342 -129.856 45.801 -100.732 91.484 -78.4791 PRESSAVG: 39254500 -47.6284 -4.81965 36.6985 -4.81965 5.56889 -6.31325 36.6985 -6.31325 20.2543 GPRESSAVG: 39254500 -47.8529 -3.83083 36.9473 -5.8669 6.02459 -5.36152 36.0524 -7.40225 19.3956 TIMING: 39254500 CPU: 5192.34, 0.00938325/step Wall: 5192.34, 0.00938325/step, 28.0077 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39254500 1981.9207 10389.8414 6950.7951 83.9456 -81292.4589 485.2529 0.0000 0.0000 24458.6545 -36942.0488 310.8238 -61400.7033 -36769.2413 309.2816 -42.0027 -23.9544 349091.5248 -7.2684 -7.4776 WRITING COORDINATES TO DCD FILE AT STEP 39255000 WRITING COORDINATES TO RESTART FILE AT STEP 39255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39255000 256.982 368.62 128.143 368.62 -239.98 211.17 128.143 211.17 -376.1 GPRESSURE: 39255000 380.945 225.585 73.0068 351.742 -235.27 10.1976 191.716 202.637 -475.204 PRESSAVG: 39255000 -49.7629 -32.8516 159.095 -32.8516 37.5431 -20.5838 159.095 -20.5838 -7.00778 GPRESSAVG: 39255000 -48.991 -33.1645 158.6 -33.3862 37.2611 -21.2726 159.56 -18.5672 -6.78553 TIMING: 39255000 CPU: 5197.06, 0.00942699/step Wall: 5197.06, 0.00942699/step, 28.1369 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39255000 1937.8074 10324.8610 6909.4858 86.3201 -81462.4074 532.4498 0.0000 0.0000 24271.0811 -37400.4023 308.4401 -61671.4835 -37218.3584 310.3550 -119.6994 -109.8428 350656.4270 -6.4092 -6.1718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39255000 LDB: ============= START OF LOAD BALANCING ============== 5202.35 LDB: ============== END OF LOAD BALANCING =============== 5202.35 LDB: =============== DONE WITH MIGRATION ================ 5202.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5202.73 LDB: Largest compute 1184 load 0.043653 is 13.2% of average load 0.330735 LDB: Average compute 0.011280 is 3.4% of average load 0.330735 LDB: TIME 5202.73 LOAD: AVG 0.330735 MAX 0.354915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5202.73 LOAD: AVG 0.330735 MAX 0.354915 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5202.74 LOAD: AVG 0.330735 MAX 0.3486 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5202.74 LDB: =============== DONE WITH MIGRATION ================ 5202.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 39255500 261.802 -40.2873 209.754 -40.2873 -668.158 -174.705 209.754 -174.705 -449.889 GPRESSURE: 39255500 227.296 13.4816 97.8305 158.991 -579.387 -18.2303 124.322 -149.736 -392.57 PRESSAVG: 39255500 -22.7414 -23.3783 58.2767 -23.3783 27.9496 14.7033 58.2767 14.7033 13.4002 GPRESSAVG: 39255500 -20.7501 -23.3858 59.3685 -23.2355 26.4412 15.1021 59.889 12.852 15.3651 TIMING: 39255500 CPU: 5201.77, 0.00943471/step Wall: 5201.77, 0.00943471/step, 28.1587 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39255500 1907.4582 10338.0160 6901.8359 86.7031 -81764.4577 642.0141 0.0000 0.0000 24308.1072 -37580.3233 308.9106 -61888.4304 -37401.7975 308.3762 -285.4147 -248.2202 349483.2696 6.2028 7.0187 PRESSURE: 39256000 -421.502 -131.615 348.061 -131.615 -217.337 -47.4003 348.061 -47.4003 41.097 GPRESSURE: 39256000 -238.931 -7.00712 412.417 -92.4619 -159.902 -3.58796 240.135 -8.20917 -107.029 PRESSAVG: 39256000 37.8671 1.49439 42.1301 1.49439 -11.696 -21.3107 42.1301 -21.3107 29.5617 GPRESSAVG: 39256000 36.9012 -1.15316 41.9206 2.53751 -10.9308 -22.2182 42.2608 -21.2521 27.1334 TIMING: 39256000 CPU: 5206.44, 0.00933091/step Wall: 5206.44, 0.00933091/step, 27.8476 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39256000 1879.9722 10345.8224 6937.4809 92.6497 -81811.1665 597.1418 0.0000 0.0000 24477.9632 -37480.1363 311.0691 -61958.0995 -37295.1377 308.1905 -199.2474 -168.6206 350220.8395 18.5776 17.7012 PRESSURE: 39256500 -228.406 195.328 -45.3316 195.328 -296.552 -89.2195 -45.3316 -89.2195 -27.2723 GPRESSURE: 39256500 -6.85605 153.258 17.8479 372.851 -370.567 -218.352 -215.661 -90.5076 -90.0066 PRESSAVG: 39256500 -19.8859 -4.5079 88.8297 -4.5079 -0.441535 23.8579 88.8297 23.8579 21.2892 GPRESSAVG: 39256500 -19.7643 -3.46525 88.27 -3.67179 -0.977457 23.2754 87.8841 25.1715 22.0615 TIMING: 39256500 CPU: 5211.15, 0.00942624/step Wall: 5211.15, 0.00942624/step, 28.1308 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39256500 1933.1844 10371.0202 6948.8853 86.1709 -81405.5363 454.0396 0.0000 0.0000 24371.1312 -37241.1046 309.7115 -61612.2359 -37059.4412 308.7330 -184.0770 -155.8099 349245.1813 0.3206 0.4399 LDB: ============= START OF LOAD BALANCING ============== 5217.39 LDB: ============== END OF LOAD BALANCING =============== 5217.39 LDB: =============== DONE WITH MIGRATION ================ 5217.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5217.77 LDB: Largest compute 1140 load 0.042295 is 12.8% of average load 0.330261 LDB: Average compute 0.011249 is 3.4% of average load 0.330261 LDB: TIME 5217.77 LOAD: AVG 0.330261 MAX 0.363219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5217.78 LOAD: AVG 0.330261 MAX 0.363219 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5217.78 LOAD: AVG 0.330261 MAX 0.348088 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5217.78 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5217.79 PRESSURE: 39257000 44.9867 -68.7926 73.2885 -68.7926 1087.35 -73.3464 73.2885 -73.3464 323.946 GPRESSURE: 39257000 244.952 -223.452 165.96 -52.2975 894.467 -5.83281 237.325 -28.2437 392.852 PRESSAVG: 39257000 20.7418 65.4607 26.031 65.4607 68.4795 1.44242 26.031 1.44242 28.6851 GPRESSAVG: 39257000 20.3454 64.565 26.4141 65.3593 69.7152 3.09534 25.7903 1.71729 27.9442 TIMING: 39257000 CPU: 5215.88, 0.00946227/step Wall: 5215.88, 0.00946227/step, 28.237 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39257000 1885.4694 10312.2016 6939.0050 96.4984 -81675.1814 729.9830 0.0000 0.0000 24505.7417 -37206.2824 311.4222 -61712.0241 -37021.0240 309.5455 485.4268 510.7568 349785.9493 39.3021 39.3350 PRESSURE: 39257500 -86.6337 -140.137 -32.3924 -140.137 -162.142 -451.834 -32.3924 -451.834 469.56 GPRESSURE: 39257500 10.3777 -273.438 26.9349 -121.717 -140.274 -460.025 57.9136 -498.176 387.386 PRESSAVG: 39257500 5.59943 1.01293 -20.7257 1.01293 39.3301 50.6396 -20.7257 50.6396 24.2879 GPRESSAVG: 39257500 8.26111 1.45496 -20.1323 0.259049 41.5758 50.959 -21.4033 52.0876 23.1047 TIMING: 39257500 CPU: 5220.53, 0.00930419/step Wall: 5220.53, 0.00930419/step, 27.764 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39257500 1889.9937 10322.5391 6922.1051 88.5298 -81352.0585 580.2504 0.0000 0.0000 24403.4533 -37145.1871 310.1223 -61548.6404 -36963.5107 309.6785 73.5947 85.8299 349392.5994 23.0725 24.3139 PRESSURE: 39258000 -169.19 -3.86159 -35.1726 -3.86159 27.8984 -451.742 -35.1726 -451.742 -412.009 GPRESSURE: 39258000 -2.72158 40.6558 -33.2168 -25.4232 -131.752 -344.221 -101.675 -521.343 -354.928 PRESSAVG: 39258000 69.2583 50.3379 5.33157 50.3379 -42.0737 64.6413 5.33157 64.6413 21.1683 GPRESSAVG: 39258000 70.0079 50.6686 4.21333 50.97 -43.6005 65.5959 4.40683 65.6788 21.1621 TIMING: 39258000 CPU: 5225.18, 0.00929739/step Wall: 5225.18, 0.00929739/step, 27.7424 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39258000 1899.1615 10363.0022 6899.6976 93.2208 -81574.7106 639.7482 0.0000 0.0000 24416.8642 -37263.0162 310.2927 -61679.8804 -37080.2866 309.1444 -184.4335 -163.1339 349885.9420 16.1176 15.8565 PRESSURE: 39258500 120.708 171.04 108.2 171.04 -278.396 251.645 108.2 251.645 437.386 GPRESSURE: 39258500 156.484 244.588 103.586 62.4128 -105.621 185.028 93.8976 33.1761 390.626 PRESSAVG: 39258500 18.177 -23.2419 7.08999 -23.2419 -4.20847 62.3503 7.08999 62.3503 -5.45413 GPRESSAVG: 39258500 19.2711 -25.5276 7.01749 -23.5992 -3.45605 62.2065 8.27245 63.9345 -5.15499 TIMING: 39258500 CPU: 5229.85, 0.00932846/step Wall: 5229.85, 0.00932846/step, 27.8338 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39258500 1937.4219 10505.0517 6909.8533 90.3687 -81416.9542 709.2022 0.0000 0.0000 24462.6310 -36802.4252 310.8743 -61265.0563 -36626.9668 310.0883 93.2329 147.1631 349551.9404 2.8381 3.5534 LDB: ============= START OF LOAD BALANCING ============== 5232.31 LDB: ============== END OF LOAD BALANCING =============== 5232.31 LDB: =============== DONE WITH MIGRATION ================ 5232.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5232.68 LDB: Largest compute 3380 load 0.040463 is 12.2% of average load 0.330528 LDB: Average compute 0.011245 is 3.4% of average load 0.330528 LDB: TIME 5232.69 LOAD: AVG 0.330528 MAX 0.358012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5232.69 LOAD: AVG 0.330528 MAX 0.358012 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5232.69 LOAD: AVG 0.330528 MAX 0.348502 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5232.69 LDB: =============== DONE WITH MIGRATION ================ 5232.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39259000 189.58 183.059 62.9324 183.059 -83.2758 -82.4306 62.9324 -82.4306 -379.552 GPRESSURE: 39259000 373.61 86.3278 -55.9046 139.303 -158.859 -89.4422 -15.6695 -12.2442 -460.507 PRESSAVG: 39259000 17.2356 -29.8272 17.0082 -29.8272 23.5966 -4.86955 17.0082 -4.86955 -7.51092 GPRESSAVG: 39259000 17.9475 -30.5002 18.3655 -29.8346 22.3055 -5.08717 14.1287 -6.19071 -6.29024 TIMING: 39259000 CPU: 5234.52, 0.0093469/step Wall: 5234.52, 0.0093469/step, 27.8875 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39259000 1906.7226 10547.5941 6927.1207 86.9630 -81314.0166 671.6960 0.0000 0.0000 24248.5840 -36925.3361 308.1542 -61173.9201 -36748.6151 311.1139 -91.0824 -81.9187 352099.4252 11.1071 11.3209 PRESSURE: 39259500 -120.292 35.0151 -34.0245 35.0151 93.673 168.335 -34.0245 168.335 -251.098 GPRESSURE: 39259500 -141.879 -18.6873 114.927 195.732 229.034 80.1682 -64.5607 205.408 -286.151 PRESSAVG: 39259500 12.7869 -29.9933 -15.2241 -29.9933 -35.3935 -1.01838 -15.2241 -1.01838 -10.1779 GPRESSAVG: 39259500 11.8035 -28.3556 -13.0126 -29.8293 -35.3057 0.50198 -13.8264 -1.47576 -9.32405 TIMING: 39259500 CPU: 5239.17, 0.00930214/step Wall: 5239.17, 0.00930214/step, 27.7527 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39259500 1916.4782 10490.4246 6892.7615 87.3413 -81265.5542 524.4416 0.0000 0.0000 24416.2652 -36937.8418 310.2851 -61354.1070 -36765.2299 310.3317 -92.5722 -66.3319 352551.8143 -10.9282 -10.9421 WRITING COORDINATES TO DCD FILE AT STEP 39260000 WRITING COORDINATES TO RESTART FILE AT STEP 39260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39260000 41.8045 197.027 401.716 197.027 388.029 -45.0553 401.716 -45.0553 177.871 GPRESSURE: 39260000 62.7927 308.133 477.239 107.485 359.806 -132.998 164.015 -202.497 302.363 PRESSAVG: 39260000 -32.7705 46.7224 -34.323 46.7224 56.8694 8.0466 -34.323 8.0466 -16.7956 GPRESSAVG: 39260000 -30.2865 47.6671 -33.906 46.6546 55.9949 6.11516 -34.8165 8.22177 -16.1598 TIMING: 39260000 CPU: 5243.84, 0.00934438/step Wall: 5243.84, 0.00934438/step, 27.8774 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39260000 1898.0114 10424.7781 6889.0216 92.0272 -81548.9848 525.5114 0.0000 0.0000 24333.0410 -37386.5942 309.2275 -61719.6352 -37206.5238 309.7484 202.5681 241.6539 349774.8945 2.4344 3.1829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39260000 LDB: ============= START OF LOAD BALANCING ============== 5247.26 LDB: ============== END OF LOAD BALANCING =============== 5247.26 LDB: =============== DONE WITH MIGRATION ================ 5247.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5247.64 LDB: Largest compute 1972 load 0.040196 is 12.3% of average load 0.327795 LDB: Average compute 0.011232 is 3.4% of average load 0.327795 LDB: TIME 5247.64 LOAD: AVG 0.327795 MAX 0.365882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5247.64 LOAD: AVG 0.327795 MAX 0.365882 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5247.64 LOAD: AVG 0.327795 MAX 0.345587 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5247.65 LDB: =============== DONE WITH MIGRATION ================ 5247.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 39260500 63.2748 -168.539 34.9344 -168.539 -238.876 -343.554 34.9344 -343.554 -374.816 GPRESSURE: 39260500 33.6639 -90.8791 26.3498 -148.595 -276.262 -355.005 92.4372 -411.126 -250.28 PRESSAVG: 39260500 -41.2083 23.5232 -16.3203 23.5232 15.7714 -3.75155 -16.3203 -3.75155 -11.4668 GPRESSAVG: 39260500 -42.6992 23.4464 -14.965 25.0999 17.4418 -4.41881 -15.683 -4.10957 -10.95 TIMING: 39260500 CPU: 5248.52, 0.0093477/step Wall: 5248.52, 0.0093477/step, 27.886 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39260500 1927.8360 10557.1728 6902.4611 80.2212 -81428.8855 516.0614 0.0000 0.0000 24280.0587 -37165.0743 308.5541 -61445.1330 -36986.7564 309.3686 -183.4722 -164.2927 350329.3930 -12.3012 -12.0691 PRESSURE: 39261000 713.877 -161.966 176.582 -161.966 137.039 303.109 176.582 303.109 44.1145 GPRESSURE: 39261000 686.043 -164.594 146.127 -177.531 191.065 330.099 142.353 165.252 54.662 PRESSAVG: 39261000 -46.9459 -15.3254 22.6749 -15.3254 8.55159 -28.2872 22.6749 -28.2872 -10.017 GPRESSAVG: 39261000 -46.119 -16.2107 20.0253 -14.7714 8.47284 -28.4825 23.5978 -29.751 -11.4476 TIMING: 39261000 CPU: 5253.17, 0.00930004/step Wall: 5253.17, 0.00930004/step, 27.7425 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39261000 1877.4725 10512.8465 6916.7830 82.9497 -81498.7339 703.4267 0.0000 0.0000 24282.9234 -37122.3320 308.5906 -61405.2554 -36951.9029 310.0640 298.3434 310.5901 349494.3130 -16.1371 -16.3646 PRESSURE: 39261500 58.618 -209.875 371.43 -209.875 239.707 203.466 371.43 203.466 635.413 GPRESSURE: 39261500 66.3506 -140.289 436.325 -272.849 325.439 116.578 366.66 156.418 628.543 PRESSAVG: 39261500 -23.0543 24.453 -16.8947 24.453 -19.7417 -34.1541 -16.8947 -34.1541 -3.77107 GPRESSAVG: 39261500 -24.5644 24.6187 -17.0632 23.7589 -18.1432 -33.464 -14.975 -33.9891 -3.42253 TIMING: 39261500 CPU: 5257.81, 0.00929267/step Wall: 5257.81, 0.00929267/step, 27.7193 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39261500 1884.0041 10354.5296 6872.6023 98.9299 -81098.9672 359.4931 0.0000 0.0000 24424.3204 -37105.0877 310.3874 -61529.4081 -36933.4160 309.5346 311.2459 340.1109 350345.3643 -15.5224 -15.3767 LDB: ============= START OF LOAD BALANCING ============== 5262.13 LDB: ============== END OF LOAD BALANCING =============== 5262.13 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5262.13 LDB: ============= START OF LOAD BALANCING ============== 5262.5 LDB: Largest compute 1118 load 0.042424 is 12.9% of average load 0.328719 LDB: Average compute 0.011235 is 3.4% of average load 0.328719 LDB: TIME 5262.5 LOAD: AVG 0.328719 MAX 0.360767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5262.5 LOAD: AVG 0.328719 MAX 0.360767 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5262.51 LOAD: AVG 0.328719 MAX 0.346395 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5262.51 LDB: =============== DONE WITH MIGRATION ================ 5262.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 39262000 116.71 106.057 283.855 106.057 -281.463 345.69 283.855 345.69 261.86 GPRESSURE: 39262000 108.029 61.196 305.584 164.504 -229.257 283.279 296.756 334.569 264.115 PRESSAVG: 39262000 -46.4927 -13.9451 -4.52053 -13.9451 61.5715 29.9136 -4.52053 29.9136 5.41443 GPRESSAVG: 39262000 -46.0239 -14.8045 -2.51788 -14.7381 62.2106 30.1212 -5.85205 29.0075 5.83378 TIMING: 39262000 CPU: 5262.46, 0.00929942/step Wall: 5262.46, 0.00929941/step, 27.7381 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39262000 1906.6998 10495.5221 6942.3153 90.8526 -81384.8098 562.0806 0.0000 0.0000 24465.9282 -36921.4113 310.9162 -61387.3395 -36751.6217 310.3288 32.3692 47.6290 350784.8165 6.8311 7.3401 PRESSURE: 39262500 -164.244 -172.689 -468.729 -172.689 -254.974 -69.2189 -468.729 -69.2189 38.9242 GPRESSURE: 39262500 -218.651 -290.136 -539.174 -127.315 -237.817 -10.1475 -233.627 -95.5776 101.443 PRESSAVG: 39262500 -22.7206 -5.20873 11.7743 -5.20873 31.7454 54.0395 11.7743 54.0395 41.6612 GPRESSAVG: 39262500 -23.7391 -3.7651 13.198 -4.38079 31.5514 55.0629 8.78429 53.9194 41.6726 TIMING: 39262500 CPU: 5267.14, 0.00934659/step Wall: 5267.14, 0.00934659/step, 27.8775 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39262500 1852.8711 10541.1146 6903.3712 92.0250 -81275.1511 622.7754 0.0000 0.0000 24423.4241 -36839.5697 310.3761 -61262.9938 -36652.4283 311.3608 -126.7646 -118.3414 351501.8761 16.8954 16.4950 PRESSURE: 39263000 -35.7907 6.61101 -47.3461 6.61101 404.355 241.49 -47.3461 241.49 -468.117 GPRESSURE: 39263000 -28.1742 -74.7953 -33.0584 18.0898 370.365 78.8839 146.641 267.493 -452.621 PRESSAVG: 39263000 1.81644 -18.3428 -7.11949 -18.3428 -18.0232 -10.7627 -7.11949 -10.7627 22.539 GPRESSAVG: 39263000 2.89318 -19.0882 -8.19306 -20.8529 -17.3058 -11.83 -6.33797 -10.6884 24.0826 TIMING: 39263000 CPU: 5271.83, 0.00937707/step Wall: 5271.83, 0.00937707/step, 27.9671 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39263000 1902.4769 10491.0787 6946.5150 90.8325 -81440.9287 702.5677 0.0000 0.0000 24398.7935 -36908.6644 310.0630 -61307.4579 -36733.0355 310.9367 -33.1843 -36.8100 350002.5503 2.1108 3.2233 LDB: ============= START OF LOAD BALANCING ============== 5277.11 LDB: ============== END OF LOAD BALANCING =============== 5277.11 LDB: =============== DONE WITH MIGRATION ================ 5277.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5277.49 LDB: Largest compute 3366 load 0.041080 is 12.5% of average load 0.327914 LDB: Average compute 0.011213 is 3.4% of average load 0.327914 LDB: TIME 5277.49 LOAD: AVG 0.327914 MAX 0.353422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5277.49 LOAD: AVG 0.327914 MAX 0.353422 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5277.49 LOAD: AVG 0.327914 MAX 0.345708 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5277.5 LDB: =============== DONE WITH MIGRATION ================ 5277.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39263500 397.163 110.668 -116.133 110.668 -215.398 114.752 -116.133 114.752 299.935 GPRESSURE: 39263500 419.054 -86.1559 34.123 75.6323 -236.881 40.692 -66.086 346.354 311.755 PRESSAVG: 39263500 8.32067 -29.6306 -49.6125 -29.6306 -25.926 29.7268 -49.6125 29.7268 -12.5812 GPRESSAVG: 39263500 7.21788 -30.7676 -50.151 -28.9592 -27.0836 30.8025 -50.0744 30.4938 -13.4352 TIMING: 39263500 CPU: 5276.53, 0.00941246/step Wall: 5276.53, 0.00941247/step, 28.0714 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39263500 1903.9973 10387.7182 6941.0204 90.3587 -81408.1132 658.1352 0.0000 0.0000 24378.5659 -37048.3175 309.8060 -61426.8834 -36865.4266 310.0829 160.5667 164.6425 349697.8901 -10.0622 -11.1003 PRESSURE: 39264000 324.296 -98.3513 -515.036 -98.3513 -105.184 -5.04906 -515.036 -5.04906 -227.755 GPRESSURE: 39264000 377.757 -96.3875 -307.568 -212.015 -88.5994 40.0094 -318.426 -68.1152 -307.853 PRESSAVG: 39264000 -7.27171 -3.34796 -65.374 -3.34796 64.2145 7.85453 -65.374 7.85453 10.6164 GPRESSAVG: 39264000 -8.45745 -3.22644 -64.9046 -4.99947 64.568 5.9668 -63.6408 8.17264 11.5056 TIMING: 39264000 CPU: 5281.23, 0.00939974/step Wall: 5281.23, 0.00939974/step, 28.0321 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39264000 1929.0865 10460.4509 6907.0348 94.7119 -81547.1339 642.7167 0.0000 0.0000 24464.0615 -37049.0716 310.8925 -61513.1331 -36863.1984 311.3161 -2.8810 -6.2319 349621.7071 22.5197 22.5387 PRESSURE: 39264500 -224.515 231.36 -177.6 231.36 220.49 168.379 -177.6 168.379 382.936 GPRESSURE: 39264500 -179.885 178.276 -257.609 101.671 167.294 220.6 -322.954 -129.848 464.593 PRESSAVG: 39264500 -98.5257 -1.49613 18.3774 -1.49613 35.8488 9.53849 18.3774 9.53849 -10.5175 GPRESSAVG: 39264500 -98.666 -1.16925 18.0674 -0.568744 35.7112 10.9753 18.751 8.79889 -10.0049 TIMING: 39264500 CPU: 5285.92, 0.009378/step Wall: 5285.92, 0.009378/step, 27.966 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39264500 1914.2535 10490.6830 6909.0271 89.8896 -81140.6054 559.3956 0.0000 0.0000 24244.9951 -36932.3614 308.1086 -61177.3565 -36757.7699 310.4748 126.3036 150.6673 351143.0646 -24.3981 -24.3199 LDB: ============= START OF LOAD BALANCING ============== 5292.1 LDB: ============== END OF LOAD BALANCING =============== 5292.1 LDB: =============== DONE WITH MIGRATION ================ 5292.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5292.48 LDB: Largest compute 1140 load 0.041864 is 12.7% of average load 0.329189 LDB: Average compute 0.011228 is 3.4% of average load 0.329189 LDB: TIME 5292.48 LOAD: AVG 0.329189 MAX 0.364074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5292.48 LOAD: AVG 0.329189 MAX 0.364074 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5292.49 LOAD: AVG 0.329189 MAX 0.346918 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5292.49 LDB: =============== DONE WITH MIGRATION ================ 5292.49 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39265000 WRITING COORDINATES TO RESTART FILE AT STEP 39265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39265000 94.0439 172.14 -399.745 172.14 27.1134 422.931 -399.745 422.931 -112.278 GPRESSURE: 39265000 170.11 -2.66688 -409.612 237.335 78.9729 293.63 -461.161 414.449 -193.118 PRESSAVG: 39265000 -78.2802 39.1324 -13.7266 39.1324 36.4194 44.2141 -13.7266 44.2141 16.5927 GPRESSAVG: 39265000 -78.9634 39.4751 -14.3213 39.3303 35.032 43.2402 -14.7404 47.0043 18.2367 TIMING: 39265000 CPU: 5290.6, 0.00935736/step Wall: 5290.6, 0.00935736/step, 27.9031 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39265000 1869.1356 10509.4787 6905.4588 87.0160 -81453.1006 581.2509 0.0000 0.0000 24549.9391 -36950.8215 311.9838 -61500.7606 -36770.9896 310.5378 2.9596 18.6552 351007.7652 -8.4227 -8.5649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39265000 PRESSURE: 39265500 -276.869 270.029 -66.4059 270.029 -388.215 96.9046 -66.4059 96.9046 -315.904 GPRESSURE: 39265500 -250.343 406.603 -14.1755 289.361 -479.751 107.036 -40.0837 93.6007 -216.269 PRESSAVG: 39265500 -24.3495 49.0497 -55.9533 49.0497 -11.4806 72.2131 -55.9533 72.2131 6.64591 GPRESSAVG: 39265500 -24.3766 48.7754 -56.2877 50.3568 -11.2578 73.1646 -56.2591 71.3999 7.14048 TIMING: 39265500 CPU: 5295.26, 0.00931496/step Wall: 5295.26, 0.00931496/step, 27.7754 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39265500 1944.4133 10550.7264 6859.2496 78.4406 -81305.0498 414.7448 0.0000 0.0000 24668.3602 -36789.1148 313.4887 -61457.4750 -36611.7313 310.8981 -326.9958 -315.4541 351108.3654 -9.7281 -9.4980 PRESSURE: 39266000 -459.157 -130.097 -224.387 -130.097 -153.723 133.65 -224.387 133.65 234.738 GPRESSURE: 39266000 -458.724 -170.497 -160.835 -37.7813 -126.98 -4.93708 -210.039 146.94 231.598 PRESSAVG: 39266000 3.89919 -11.8215 -11.5059 -11.8215 46.7441 18.9986 -11.5059 18.9986 -18.1387 GPRESSAVG: 39266000 4.35146 -11.7382 -9.99383 -11.0926 47.2705 18.8972 -8.71724 18.406 -19.3612 TIMING: 39266000 CPU: 5299.96, 0.00940817/step Wall: 5299.96, 0.00940817/step, 28.052 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39266000 1938.7718 10546.0810 6870.2780 83.5442 -81438.5982 446.0610 0.0000 0.0000 24521.7514 -37032.1108 311.6256 -61553.8622 -36854.2681 310.7526 -126.0473 -118.0353 350437.7481 10.8349 10.7536 PRESSURE: 39266500 94.3015 25.9824 7.24768 25.9824 248.349 26.7821 7.24768 26.7821 657.608 GPRESSURE: 39266500 39.0333 -11.433 -26.3943 69.9315 290.722 6.08278 48.8493 25.8701 724.214 PRESSAVG: 39266500 44.5427 20.5672 -14.3454 20.5672 -18.4752 -25.3964 -14.3454 -25.3964 12.1757 GPRESSAVG: 39266500 43.8057 23.5448 -14.6046 20.8284 -19.6303 -24.1719 -16.3066 -24.8564 13.792 TIMING: 39266500 CPU: 5304.6, 0.00927951/step Wall: 5304.6, 0.00927951/step, 27.6671 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39266500 1944.1422 10561.1980 6888.2710 84.3064 -81557.8433 764.9868 0.0000 0.0000 24387.1280 -36927.8110 309.9148 -61314.9389 -36749.2066 310.3608 333.4194 351.3231 351116.3575 12.7477 12.6558 LDB: ============= START OF LOAD BALANCING ============== 5307.07 LDB: ============== END OF LOAD BALANCING =============== 5307.07 LDB: =============== DONE WITH MIGRATION ================ 5307.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5307.45 LDB: Largest compute 1140 load 0.042215 is 12.8% of average load 0.329671 LDB: Average compute 0.011255 is 3.4% of average load 0.329671 LDB: TIME 5307.45 LOAD: AVG 0.329671 MAX 0.359503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5307.45 LOAD: AVG 0.329671 MAX 0.359503 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5307.45 LOAD: AVG 0.329671 MAX 0.347281 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5307.46 LDB: =============== DONE WITH MIGRATION ================ 5307.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 39267000 -358.659 38.529 -237.278 38.529 -270.8 264.862 -237.278 264.862 -178.35 GPRESSURE: 39267000 -494.485 97.0977 -257.091 -147.412 -230.515 221.504 -223.409 299.633 -96.2928 PRESSAVG: 39267000 -19.9486 46.1651 -41.2653 46.1651 -10.3304 47.1029 -41.2653 47.1029 -8.35731 GPRESSAVG: 39267000 -19.8621 46.9143 -41.0867 46.7524 -10.2733 44.206 -41.9787 46.7362 -9.73229 TIMING: 39267000 CPU: 5309.26, 0.00931022/step Wall: 5309.26, 0.00931022/step, 27.7574 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39267000 1920.5137 10436.0135 6890.8038 81.4179 -81706.5180 783.0712 0.0000 0.0000 24400.7563 -37193.9415 310.0880 -61594.6978 -37014.8640 310.0415 -269.2696 -273.7642 351026.1855 -12.8787 -13.2893 PRESSURE: 39267500 -213.446 57.439 -207.666 57.439 133.67 296.973 -207.666 296.973 -618.696 GPRESSURE: 39267500 21.1283 122.409 -150.356 -62.2644 -76.5541 353.146 -13.5257 107.662 -611.368 PRESSAVG: 39267500 -49.2797 6.48153 -56.8337 6.48153 125.344 42.3813 -56.8337 42.3813 -45.8299 GPRESSAVG: 39267500 -49.3944 6.3956 -55.6783 4.32557 125.755 40.535 -55.9064 42.4106 -47.19 TIMING: 39267500 CPU: 5313.9, 0.00928507/step Wall: 5313.9, 0.00928507/step, 27.6811 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39267500 1936.5153 10436.5423 6934.2293 81.9198 -81689.3320 555.6526 0.0000 0.0000 24301.8877 -37442.5849 308.8316 -61744.4726 -37259.4802 309.7900 -232.8243 -222.2645 350083.0483 10.0781 9.7236 PRESSURE: 39268000 239.244 -113.763 -196.047 -113.763 393.698 -4.34964 -196.047 -4.34964 196.696 GPRESSURE: 39268000 186.324 -212.623 -294.66 47.9087 481.27 43.9265 -429.781 49.8964 223.031 PRESSAVG: 39268000 -30.0756 39.704 -75.852 39.704 45.4147 -19.2506 -75.852 -19.2506 16.6269 GPRESSAVG: 39268000 -29.5294 41.3842 -73.572 37.1419 43.8172 -20.0303 -75.9138 -20.2538 15.6802 TIMING: 39268000 CPU: 5318.53, 0.00926373/step Wall: 5318.53, 0.00926373/step, 27.6162 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39268000 1912.0034 10528.4673 6897.0107 85.5162 -81445.6386 511.6418 0.0000 0.0000 24157.7528 -37353.2464 306.9999 -61510.9992 -37190.2110 309.0802 276.5462 296.8747 350572.0531 10.6553 9.9893 LDB: ============= START OF LOAD BALANCING ============== 5321.93 LDB: ============== END OF LOAD BALANCING =============== 5321.93 LDB: =============== DONE WITH MIGRATION ================ 5321.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5322.3 LDB: Largest compute 1884 load 0.041060 is 12.4% of average load 0.330141 LDB: Average compute 0.011317 is 3.4% of average load 0.330141 LDB: TIME 5322.3 LOAD: AVG 0.330141 MAX 0.357908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5322.31 LOAD: AVG 0.330141 MAX 0.357908 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5322.31 LOAD: AVG 0.330141 MAX 0.348068 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5322.31 LDB: =============== DONE WITH MIGRATION ================ 5322.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39268500 -224.692 -357.002 -127.804 -357.002 34.4641 182.499 -127.804 182.499 -49.9828 GPRESSURE: 39268500 -98.0513 -255.927 -38.3345 -517.186 -148.811 203.979 -264.313 183.283 71.3536 PRESSAVG: 39268500 2.72523 -21.4248 -34.7868 -21.4248 22.8323 34.6156 -34.7868 34.6156 -14.1585 GPRESSAVG: 39268500 1.14781 -22.5971 -33.6912 -19.9718 22.325 34.2311 -31.9524 33.7905 -14.2135 TIMING: 39268500 CPU: 5323.21, 0.00935503/step Wall: 5323.21, 0.00935503/step, 27.8871 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39268500 1939.9098 10540.3180 6933.0779 72.5501 -81589.8911 430.0880 0.0000 0.0000 24209.0711 -37464.8762 307.6520 -61673.9473 -37292.6047 308.4814 -80.0703 -58.5028 348408.3037 3.7997 3.0865 PRESSURE: 39269000 195.19 -239.388 -28.4208 -239.388 -103.1 -39.7437 -28.4208 -39.7437 158.022 GPRESSURE: 39269000 235.853 -166.602 57.948 -141.221 -74.1295 -69.8246 41.7324 -20.6396 108.598 PRESSAVG: 39269000 7.65737 20.4273 -8.65204 20.4273 19.2869 52.8565 -8.65203 52.8565 20.964 GPRESSAVG: 39269000 8.77844 19.753 -9.3758 19.9251 18.6434 52.0256 -8.38878 50.4281 21.3286 TIMING: 39269000 CPU: 5327.88, 0.00935035/step Wall: 5327.88, 0.00935035/step, 27.8718 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39269000 1910.9239 10469.5060 6922.9353 86.7428 -81432.1680 441.5032 0.0000 0.0000 24339.5114 -37261.0455 309.3097 -61600.5569 -37077.8625 308.4395 83.3706 90.1072 348032.7333 15.9694 16.2501 PRESSURE: 39269500 37.6582 279.073 -248.268 279.073 85.2288 -101.883 -248.268 -101.883 -272.261 GPRESSURE: 39269500 92.0081 222.418 -114.47 224.92 -39.0789 -100.978 -66.7411 121.633 -124.626 PRESSAVG: 39269500 9.98542 -1.41168 23.4155 -1.41168 -32.0828 17.7642 23.4155 17.7642 5.33579 GPRESSAVG: 39269500 10.2196 0.893644 22.5485 -3.9281 -30.9638 18.7707 21.4028 19.3114 6.0096 TIMING: 39269500 CPU: 5332.56, 0.00934602/step Wall: 5332.56, 0.00934602/step, 27.8576 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39269500 1949.9470 10518.0158 6927.4091 98.4574 -81567.8486 427.5501 0.0000 0.0000 24396.8804 -37249.5889 310.0387 -61646.4693 -37076.4491 309.8252 -49.7913 -23.8991 348405.2190 -5.5872 -4.9115 LDB: ============= START OF LOAD BALANCING ============== 5336.89 LDB: ============== END OF LOAD BALANCING =============== 5336.89 LDB: =============== DONE WITH MIGRATION ================ 5336.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5337.27 LDB: Largest compute 1884 load 0.041783 is 12.6% of average load 0.330414 LDB: Average compute 0.011288 is 3.4% of average load 0.330414 LDB: TIME 5337.27 LOAD: AVG 0.330414 MAX 0.357624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5337.27 LOAD: AVG 0.330414 MAX 0.357624 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5337.27 LOAD: AVG 0.330414 MAX 0.34768 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5337.28 LDB: =============== DONE WITH MIGRATION ================ 5337.28 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39270000 WRITING COORDINATES TO RESTART FILE AT STEP 39270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39270000 -0.535322 78.4271 341.794 78.4271 -85.8307 -141.971 341.794 -141.971 272.261 GPRESSURE: 39270000 58.7364 82.2618 219.56 -15.9743 -80.2249 -164.116 112.602 -97.0184 287.099 PRESSAVG: 39270000 49.8394 -3.29662 7.06838 -3.29662 18.2437 -5.18405 7.06838 -5.18405 3.6355 GPRESSAVG: 39270000 49.9698 -4.85235 6.09243 -2.36314 16.8174 -4.72794 6.51619 -3.62955 2.05388 TIMING: 39270000 CPU: 5337.26, 0.00941253/step Wall: 5337.26, 0.00941253/step, 28.0546 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39270000 1910.9832 10470.4973 6945.9223 94.2316 -81691.8562 687.9668 0.0000 0.0000 24202.4722 -37379.7828 307.5682 -61582.2550 -37210.4061 309.3295 61.9651 88.5369 349824.7008 23.9062 22.9470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39270000 PRESSURE: 39270500 1.48274 147.406 46.6422 147.406 -188.121 -4.32364 46.6422 -4.32364 -356.453 GPRESSURE: 39270500 10.1889 -119.955 -134.467 108.018 -253.949 26.7424 -127.16 -1.76932 -264.712 PRESSAVG: 39270500 -1.95768 56.3524 -64.471 56.3524 -19.0971 13.3833 -64.471 13.3833 -8.88837 GPRESSAVG: 39270500 -1.06089 54.6369 -65.3508 56.3224 -19.9687 10.5748 -62.9793 10.4149 -8.04877 TIMING: 39270500 CPU: 5341.96, 0.0094035/step Wall: 5341.96, 0.0094035/step, 28.0263 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39270500 1899.5233 10400.0457 6899.6368 101.0133 -81675.9495 727.6843 0.0000 0.0000 24379.1287 -37268.9175 309.8131 -61648.0462 -37081.2215 309.3354 -181.0305 -169.4910 349559.3489 -9.9811 -9.6928 PRESSURE: 39271000 43.5607 196.422 -77.0257 196.422 526.06 -25.6403 -77.0257 -25.6403 -419.125 GPRESSURE: 39271000 60.0338 188.646 -275.075 190.866 443.414 12.6692 -38.1319 -18.608 -304.039 PRESSAVG: 39271000 -19.4873 -35.0185 10.0211 -35.0185 -13.5515 65.5153 10.0211 65.5153 14.0746 GPRESSAVG: 39271000 -20.1431 -34.0911 10.5597 -35.0504 -12.5596 66.5125 10.9851 65.0375 12.5381 TIMING: 39271000 CPU: 5346.67, 0.0094167/step Wall: 5346.67, 0.0094167/step, 28.0644 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39271000 1907.2403 10422.4741 6940.4818 91.9158 -81918.6247 899.6112 0.0000 0.0000 24355.2896 -37301.6121 309.5102 -61656.9016 -37131.2832 309.1646 50.1651 66.4696 349642.6682 -6.3214 -6.7215 LDB: ============= START OF LOAD BALANCING ============== 5351.96 LDB: ============== END OF LOAD BALANCING =============== 5351.96 LDB: =============== DONE WITH MIGRATION ================ 5351.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5352.33 LDB: Largest compute 1140 load 0.042925 is 13.0% of average load 0.329400 LDB: Average compute 0.011256 is 3.4% of average load 0.329400 LDB: TIME 5352.33 LOAD: AVG 0.3294 MAX 0.35013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5352.34 LOAD: AVG 0.3294 MAX 0.35013 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5352.34 LOAD: AVG 0.3294 MAX 0.347236 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5352.34 LDB: =============== DONE WITH MIGRATION ================ 5352.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39271500 -167.219 -78.653 -135.171 -78.653 354.699 411.572 -135.171 411.572 -166.909 GPRESSURE: 39271500 -159.818 1.63843 -49.6501 -171.465 340.418 394.96 -143.478 491.06 -135.94 PRESSAVG: 39271500 25.0574 -5.1868 12.3485 -5.1868 -38.2311 -43.7615 12.3485 -43.7615 2.38319 GPRESSAVG: 39271500 24.8814 -5.40601 12.0928 -4.75904 -39.0421 -44.743 12.1741 -43.9547 1.1708 TIMING: 39271500 CPU: 5351.37, 0.00940026/step Wall: 5351.37, 0.00940026/step, 28.0141 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39271500 1900.4677 10447.9934 6990.1319 76.3229 -81257.5950 356.6006 0.0000 0.0000 24599.8847 -36886.1937 312.6185 -61486.0784 -36699.6076 310.7752 6.8568 14.8867 349386.0161 -3.5968 -4.3300 PRESSURE: 39272000 -25.2974 313.807 -57.9165 313.807 50.6255 -124.517 -57.9165 -124.517 -422.595 GPRESSURE: 39272000 3.72239 359.522 -8.33484 69.5322 122.657 -81.78 -190.255 -68.1804 -490.171 PRESSAVG: 39272000 83.4337 -2.13454 6.09487 -2.13454 -25.7106 -3.88853 6.09487 -3.88853 14.8408 GPRESSAVG: 39272000 83.0538 -2.05305 3.88652 -1.43947 -24.8217 -5.42846 6.96033 -4.94714 15.5278 TIMING: 39272000 CPU: 5356.05, 0.00935589/step Wall: 5356.05, 0.00935589/step, 27.8806 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39272000 1937.4151 10353.4069 6890.8066 98.5169 -81140.5334 365.5725 0.0000 0.0000 24530.8171 -36963.9983 311.7408 -61494.8155 -36797.0391 311.4558 -132.4224 -121.2640 349557.1637 24.1880 24.5866 PRESSURE: 39272500 788.4 -202.919 10.2616 -202.919 -9.5274 59.6344 10.2616 59.6344 -89.672 GPRESSURE: 39272500 622.661 -299.736 47.5775 -91.8924 103.828 -9.81266 30.819 -66.1869 -47.859 PRESSAVG: 39272500 -19.191 -59.4276 -6.91553 -59.4276 38.8067 -44.3643 -6.91553 -44.3643 23.4082 GPRESSAVG: 39272500 -19.3175 -58.5587 -8.84876 -57.8539 36.4424 -42.6224 -5.72886 -43.9812 23.9168 TIMING: 39272500 CPU: 5360.73, 0.00935233/step Wall: 5360.73, 0.00935233/step, 27.8686 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39272500 1935.0529 10544.5761 6884.5019 94.0913 -81540.0947 788.9693 0.0000 0.0000 24391.4592 -36901.4440 309.9698 -61292.9032 -36723.9172 310.8082 229.7337 226.2100 350375.8768 14.3413 13.6806 LDB: ============= START OF LOAD BALANCING ============== 5366.95 LDB: ============== END OF LOAD BALANCING =============== 5366.95 LDB: =============== DONE WITH MIGRATION ================ 5366.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5367.33 LDB: Largest compute 3020 load 0.043829 is 13.3% of average load 0.329589 LDB: Average compute 0.011236 is 3.4% of average load 0.329589 LDB: TIME 5367.34 LOAD: AVG 0.329589 MAX 0.363534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5367.34 LOAD: AVG 0.329589 MAX 0.363534 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5367.34 LOAD: AVG 0.329589 MAX 0.347419 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5367.34 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5367.35 PRESSURE: 39273000 -407.414 -1.81002 -165.924 -1.81002 -165.526 337.652 -165.924 337.652 -324.777 GPRESSURE: 39273000 -428.724 -147.74 -5.10047 -80.6814 -138.419 128.114 -257.056 245.067 -283.907 PRESSAVG: 39273000 35.98 4.77252 -3.82209 4.77252 -10.7529 -4.89892 -3.82209 -4.89892 -11.6236 GPRESSAVG: 39273000 35.1125 6.92056 -4.68197 4.3306 -9.74557 -7.18504 -5.33639 -3.50116 -10.6837 TIMING: 39273000 CPU: 5365.45, 0.0094395/step Wall: 5365.45, 0.0094395/step, 28.1271 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39273000 1946.5211 10453.7281 6902.3140 101.8834 -81401.8881 571.8423 0.0000 0.0000 24515.0420 -36910.5571 311.5403 -61425.5991 -36727.6903 310.8212 -299.2390 -283.6833 351202.6787 4.5345 4.8944 PRESSURE: 39273500 60.7206 13.0945 300.322 13.0945 30.1129 -286.514 300.322 -286.514 -0.109179 GPRESSURE: 39273500 -55.2562 -230.56 108.663 -76.3568 7.40421 -311.792 291.034 -344.577 185.925 PRESSAVG: 39273500 -16.5027 -3.68696 -30.0389 -3.68696 -18.899 39.8228 -30.0389 39.8228 34.4788 GPRESSAVG: 39273500 -16.1941 -6.00996 -31.3507 -2.99369 -19.9369 41.5023 -25.2681 40.6607 34.64 TIMING: 39273500 CPU: 5370.12, 0.00935255/step Wall: 5370.12, 0.00935255/step, 27.8667 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39273500 1936.2359 10589.9432 6895.8841 86.4311 -81353.6561 591.3014 0.0000 0.0000 24143.5305 -37110.3298 306.8191 -61253.8603 -36942.3256 310.8102 30.2414 46.0244 352087.4486 -0.3076 -0.4970 PRESSURE: 39274000 -403.488 -183.457 592.191 -183.457 -178.446 405.466 592.191 405.466 66.405 GPRESSURE: 39274000 -381.205 -147.79 610.329 -144.175 -226.128 425.194 551.584 388.602 131.925 PRESSAVG: 39274000 0.264913 5.05769 -17.4019 5.05769 -43.0775 -88.903 -17.4019 -88.903 -10.6497 GPRESSAVG: 39274000 0.0136474 8.12128 -16.996 3.663 -41.5675 -89.1377 -20.5874 -90.3703 -10.162 TIMING: 39274000 CPU: 5374.81, 0.00938218/step Wall: 5374.81, 0.00938218/step, 27.9537 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39274000 1953.3978 10539.6670 6921.0848 82.6639 -81331.4934 588.7056 0.0000 0.0000 24185.7279 -37060.2464 307.3554 -61245.9743 -36882.2949 310.0783 -171.8431 -158.4689 351172.7563 -17.8207 -17.2386 PRESSURE: 39274500 -355.344 6.13677 -153.309 6.13677 246.853 -219.716 -153.309 -219.716 817.698 GPRESSURE: 39274500 -271.276 -110.25 -154.735 45.2234 331.175 -209.138 -153.307 -85.9721 724.473 PRESSAVG: 39274500 -4.72416 33.5306 53.9677 33.5306 58.5795 -34.5544 53.9677 -34.5544 22.2744 GPRESSAVG: 39274500 -2.46099 33.0058 55.5604 31.4228 59.5933 -34.4563 55.6653 -36.4724 21.7041 TIMING: 39274500 CPU: 5379.49, 0.00934164/step Wall: 5379.49, 0.00934164/step, 27.8316 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39274500 1928.7328 10432.4392 6914.0754 91.5836 -81709.1527 820.9021 0.0000 0.0000 24386.9153 -37134.5042 309.9121 -61521.4195 -36955.3174 310.3130 236.4022 261.4572 350216.1924 25.3766 26.2788 LDB: ============= START OF LOAD BALANCING ============== 5381.94 LDB: ============== END OF LOAD BALANCING =============== 5381.94 LDB: =============== DONE WITH MIGRATION ================ 5381.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5382.32 LDB: Largest compute 630 load 0.041649 is 12.6% of average load 0.329848 LDB: Average compute 0.011245 is 3.4% of average load 0.329848 LDB: TIME 5382.32 LOAD: AVG 0.329848 MAX 0.358679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5382.32 LOAD: AVG 0.329848 MAX 0.358679 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5382.33 LOAD: AVG 0.329848 MAX 0.347754 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5382.33 LDB: =============== DONE WITH MIGRATION ================ 5382.33 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39275000 WRITING COORDINATES TO RESTART FILE AT STEP 39275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39275000 -201.96 226.967 -96.3562 226.967 -65.405 -332.3 -96.3562 -332.3 -434.427 GPRESSURE: 39275000 -188.606 274.271 -127.533 421.446 11.8836 -306.748 -141.052 -197.3 -411.178 PRESSAVG: 39275000 2.12378 -42.6178 3.35591 -42.6178 40.5688 16.8598 3.35591 16.8598 13.6065 GPRESSAVG: 39275000 3.46118 -41.6987 3.52441 -41.2455 39.0805 15.4688 1.8534 18.4577 14.0742 TIMING: 39275000 CPU: 5384.18, 0.00939722/step Wall: 5384.18, 0.00939722/step, 27.9959 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39275000 1922.1248 10560.5331 6886.2557 87.9265 -81745.4100 735.3444 0.0000 0.0000 24298.7131 -37254.5123 308.7912 -61553.2255 -37069.0491 310.3017 -233.9307 -195.9667 350278.5544 18.7664 18.8719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39275000 PRESSURE: 39275500 96.4728 49.3544 -113.426 49.3544 515.056 536.74 -113.426 536.74 -402.015 GPRESSURE: 39275500 116.396 154.673 -156.442 44.7651 447.503 548.899 -268.789 418.545 -272.234 PRESSAVG: 39275500 -22.7786 22.4333 -45.7731 22.4333 42.4134 45.4256 -45.7731 45.4256 -18.4521 GPRESSAVG: 39275500 -21.8295 22.3255 -44.7134 23.2614 43.4007 45.6688 -44.596 44.3707 -18.5615 TIMING: 39275500 CPU: 5388.92, 0.00947488/step Wall: 5388.92, 0.00947488/step, 28.2259 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39275500 1922.3720 10567.8303 6862.5626 86.0671 -81833.9666 792.0351 0.0000 0.0000 24408.5226 -37194.5769 310.1867 -61603.0995 -37022.4489 309.9102 69.8381 97.2217 350505.8286 0.3942 1.0032 PRESSURE: 39276000 641.785 -187.869 -321.083 -187.869 -168.434 -177.619 -321.083 -177.619 306.764 GPRESSURE: 39276000 600.981 -40.4405 -493.23 -204.181 -98.5503 -174.93 -251.849 -384.329 349.95 PRESSAVG: 39276000 -14.2728 -20.6126 -9.75899 -20.6126 -4.13511 -96.2474 -9.75899 -96.2474 5.58352 GPRESSAVG: 39276000 -14.0644 -20.8758 -11.4395 -19.9869 -4.31078 -97.9191 -9.34973 -95.984 6.78035 TIMING: 39276000 CPU: 5393.65, 0.00945554/step Wall: 5393.65, 0.00945554/step, 28.167 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39276000 1936.5976 10502.6364 6958.9111 88.8951 -81507.1093 680.3621 0.0000 0.0000 24277.5986 -37062.1083 308.5229 -61339.7069 -36884.6636 310.0878 260.0383 284.1267 348907.8937 -4.2748 -3.8650 LDB: ============= START OF LOAD BALANCING ============== 5397.06 LDB: ============== END OF LOAD BALANCING =============== 5397.06 LDB: =============== DONE WITH MIGRATION ================ 5397.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5397.44 LDB: Largest compute 854 load 0.041950 is 12.7% of average load 0.331042 LDB: Average compute 0.011257 is 3.4% of average load 0.331042 LDB: TIME 5397.45 LOAD: AVG 0.331042 MAX 0.362757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5397.45 LOAD: AVG 0.331042 MAX 0.362757 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5397.45 LOAD: AVG 0.331042 MAX 0.348881 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5397.46 LDB: =============== DONE WITH MIGRATION ================ 5397.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 39276500 260.686 -165.408 225.22 -165.408 -120.895 -155.534 225.22 -155.534 -341.851 GPRESSURE: 39276500 399.56 -105.296 321.42 -170.406 -131.373 -235.142 123.747 -174.032 -380.667 PRESSAVG: 39276500 -32.0685 -61.4986 -24.6676 -61.4986 9.55261 28.9012 -24.6676 28.9012 -12.7459 GPRESSAVG: 39276500 -32.6065 -60.7881 -23.9451 -60.2227 10.3599 28.4109 -24.7716 29.0444 -13.1673 TIMING: 39276500 CPU: 5398.36, 0.00942973/step Wall: 5398.36, 0.00942973/step, 28.0888 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39276500 1925.9927 10485.8969 6881.4921 88.8748 -81044.5872 616.5895 0.0000 0.0000 24176.0013 -36869.7400 307.2318 -61045.7413 -36698.5828 310.3182 -67.3533 -37.4933 353102.6492 -11.7539 -11.8046 PRESSURE: 39277000 -196.726 -23.594 -99.8698 -23.594 -254.213 -205.772 -99.8698 -205.772 -327.521 GPRESSURE: 39277000 -42.7159 -92.7568 -35.2357 -114.515 -371.564 -170.751 -202.12 -146.476 -304.426 PRESSAVG: 39277000 -43.2869 26.6646 16.8554 26.6646 22.5886 4.76643 16.8554 4.76643 19.8956 GPRESSAVG: 39277000 -44.4433 26.1487 17.5309 25.6016 24.491 4.35715 18.6017 5.39231 21.3822 TIMING: 39277000 CPU: 5403.05, 0.0093803/step Wall: 5403.05, 0.0093803/step, 27.9403 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39277000 1934.8580 10523.7706 6911.5587 92.8280 -81391.3151 583.7515 0.0000 0.0000 24409.8193 -36934.7289 310.2032 -61344.5482 -36756.3786 310.4554 -259.4868 -239.5684 350637.5576 -0.2675 0.4766 PRESSURE: 39277500 -16.7074 321.361 104.594 321.361 91.8457 -79.7847 104.594 -79.7847 -52.9291 GPRESSURE: 39277500 -6.84656 323.529 211.746 255.368 157.392 -160.543 68.8995 -43.1042 -20.5756 PRESSAVG: 39277500 23.0178 8.88059 -12.1888 8.88059 -61.661 5.67279 -12.1888 5.67279 8.31868 GPRESSAVG: 39277500 24.5212 8.68885 -12.6901 8.04618 -60.0555 4.35199 -11.8868 5.12536 9.7483 TIMING: 39277500 CPU: 5407.74, 0.00938097/step Wall: 5407.74, 0.00938097/step, 27.9409 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39277500 1895.9816 10530.4916 6915.4347 104.7771 -81331.7218 619.6199 0.0000 0.0000 24433.5594 -36831.8574 310.5049 -61265.4168 -36654.8769 310.8556 7.4031 43.3232 350357.4734 -10.1082 -8.5953 LDB: ============= START OF LOAD BALANCING ============== 5412.09 LDB: ============== END OF LOAD BALANCING =============== 5412.09 LDB: =============== DONE WITH MIGRATION ================ 5412.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5412.47 LDB: Largest compute 3381 load 0.041074 is 12.4% of average load 0.330833 LDB: Average compute 0.011302 is 3.4% of average load 0.330833 LDB: TIME 5412.47 LOAD: AVG 0.330833 MAX 0.363181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5412.47 LOAD: AVG 0.330833 MAX 0.363181 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5412.48 LOAD: AVG 0.330833 MAX 0.348738 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5412.48 LDB: =============== DONE WITH MIGRATION ================ 5412.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 39278000 -36.7516 -221.275 232.687 -221.275 112.687 15.9371 232.687 15.9371 152.609 GPRESSURE: 39278000 12.4995 -107.394 170.325 -306.622 -40.7994 111.842 171.363 41.0055 307.744 PRESSAVG: 39278000 -54.5347 -35.385 -22.5958 -35.385 46.1604 19.8594 -22.5958 19.8594 3.59873 GPRESSAVG: 39278000 -56.3644 -35.071 -23.0295 -35.99 46.2291 21.5816 -22.5298 17.766 4.24248 TIMING: 39278000 CPU: 5412.44, 0.00938519/step Wall: 5412.44, 0.00938519/step, 27.9522 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39278000 1875.1237 10485.6407 6920.2519 96.1322 -81453.6652 494.0339 0.0000 0.0000 24445.8136 -37136.6692 310.6606 -61582.4828 -36963.3010 310.7613 76.1814 93.1481 349139.3595 -1.5919 -1.9643 PRESSURE: 39278500 -588.118 -244.207 -159.552 -244.207 -144.64 105.588 -159.552 105.588 -712.407 GPRESSURE: 39278500 -548.505 -205.467 -173.411 -407.871 -114.855 128.344 -174.106 110.179 -715.873 PRESSAVG: 39278500 -4.74219 -15.6435 28.0351 -15.6435 -2.67669 11.2213 28.0351 11.2213 7.20782 GPRESSAVG: 39278500 -5.20973 -14.728 29.8001 -17.5848 -1.66933 11.4376 26.8529 12.744 6.29718 TIMING: 39278500 CPU: 5417.13, 0.00939018/step Wall: 5417.13, 0.00939018/step, 27.9658 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39278500 1882.8278 10351.2826 6901.5286 84.6699 -81350.6880 604.8791 0.0000 0.0000 24214.7141 -37310.7860 307.7237 -61525.5001 -37130.6653 310.2109 -481.7215 -459.7444 350814.6927 -0.0703 -0.1940 PRESSURE: 39279000 91.1976 11.1406 379.044 11.1406 -207.266 205.786 379.044 205.786 198.103 GPRESSURE: 39279000 152.605 -31.428 458.468 6.01635 -178.095 354.912 575.469 336.688 164.376 PRESSAVG: 39279000 -12.3737 -33.6009 79.525 -33.6009 -50.2335 39.8226 79.525 39.8226 -4.64928 GPRESSAVG: 39279000 -11.5441 -32.7353 78.5172 -34.003 -50.2758 38.1992 78.5011 39.4246 -4.61627 TIMING: 39279000 CPU: 5421.86, 0.00945138/step Wall: 5421.86, 0.00945138/step, 28.1467 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39279000 1931.6524 10458.0183 6947.9695 89.4838 -81744.8163 747.0536 0.0000 0.0000 24440.4489 -37130.1898 310.5924 -61570.6387 -36952.4896 309.9194 27.3450 46.2956 349493.7945 -22.4188 -22.1454 LDB: ============= START OF LOAD BALANCING ============== 5427.13 LDB: ============== END OF LOAD BALANCING =============== 5427.13 LDB: =============== DONE WITH MIGRATION ================ 5427.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5427.51 LDB: Largest compute 454 load 0.042709 is 13.0% of average load 0.328149 LDB: Average compute 0.011210 is 3.4% of average load 0.328149 LDB: TIME 5427.51 LOAD: AVG 0.328149 MAX 0.35503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5427.51 LOAD: AVG 0.328149 MAX 0.35503 PROXIES: TOTAL 1096 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5427.51 LOAD: AVG 0.328149 MAX 0.34593 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5427.52 LDB: =============== DONE WITH MIGRATION ================ 5427.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 39279500 -714.598 273.716 40.2214 273.716 -224.516 -223.977 40.2214 -223.977 -527.788 GPRESSURE: 39279500 -667.556 234.379 43.1795 149.651 -150.056 -222.789 -26.0192 -213.837 -590.577 PRESSAVG: 39279500 77.1804 5.11865 19.8152 5.11865 -104.024 64.2922 19.8152 64.2922 -17.8173 GPRESSAVG: 39279500 77.6066 5.75263 20.1009 4.48587 -105.038 63.0606 21.2096 63.8461 -18.3583 TIMING: 39279500 CPU: 5426.55, 0.00937696/step Wall: 5426.55, 0.00937696/step, 27.9238 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39279500 1910.5457 10444.2516 6921.6390 84.7413 -81441.0540 575.7577 0.0000 0.0000 24366.5603 -37137.5586 309.6534 -61504.1188 -36953.7216 309.3059 -488.9673 -469.3963 351664.0809 -14.8871 -15.2631 WRITING COORDINATES TO DCD FILE AT STEP 39280000 WRITING COORDINATES TO RESTART FILE AT STEP 39280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39280000 -258.664 -128.519 -48.3817 -128.519 -605.132 103.545 -48.3817 103.545 255.422 GPRESSURE: 39280000 -253.247 -110.716 -93.1963 -102.165 -460.923 106.446 -83.2057 -162.841 223.094 PRESSAVG: 39280000 -5.74753 -27.9058 26.3078 -27.9058 28.3607 6.7169 26.3078 6.7169 16.5431 GPRESSAVG: 39280000 -7.29048 -27.9215 24.5781 -27.115 27.6041 5.08801 27.5476 7.20375 16.2099 TIMING: 39280000 CPU: 5431.24, 0.00939746/step Wall: 5431.24, 0.00939746/step, 27.9835 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39280000 1873.9655 10521.4089 6916.0641 85.6431 -81395.0673 416.5838 0.0000 0.0000 24679.0786 -36902.3231 313.6249 -61581.4017 -36721.9847 311.0441 -202.7911 -163.6922 350529.5317 13.0521 12.1745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39280000 PRESSURE: 39280500 152.214 -119.287 188.491 -119.287 -146.974 367.797 188.491 367.797 -396.576 GPRESSURE: 39280500 170.045 -239.664 126.537 -188.198 -78.5739 343.282 -19.3026 366.803 -427.803 PRESSAVG: 39280500 6.03939 -24.4778 -15.6357 -24.4778 19.0368 -7.02608 -15.6357 -7.02608 -1.93482 GPRESSAVG: 39280500 6.9426 -22.2103 -15.3496 -24.0888 19.8821 -5.44492 -15.4305 -7.81452 -1.27071 TIMING: 39280500 CPU: 5435.92, 0.0093472/step Wall: 5435.92, 0.0093472/step, 27.8326 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39280500 1854.1328 10468.1728 6852.4925 88.9952 -81617.8720 732.6547 0.0000 0.0000 24174.9954 -37446.4286 307.2190 -61621.4240 -37278.7468 309.9280 -130.4452 -112.1104 351153.8231 7.7138 8.5180 LDB: ============= START OF LOAD BALANCING ============== 5442.11 LDB: ============== END OF LOAD BALANCING =============== 5442.11 LDB: =============== DONE WITH MIGRATION ================ 5442.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5442.49 LDB: Largest compute 1140 load 0.042155 is 12.8% of average load 0.330027 LDB: Average compute 0.011225 is 3.4% of average load 0.330027 LDB: TIME 5442.49 LOAD: AVG 0.330027 MAX 0.36022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5442.49 LOAD: AVG 0.330027 MAX 0.36022 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5442.5 LOAD: AVG 0.330027 MAX 0.347785 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5442.5 LDB: =============== DONE WITH MIGRATION ================ 5442.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39281000 153.748 -120.003 57.1738 -120.003 261.816 269.447 57.1738 269.447 486.62 GPRESSURE: 39281000 337.331 -47.0903 143.26 -160.729 216.609 187.719 -90.6674 127.536 415.851 PRESSAVG: 39281000 -18.8636 -12.0934 8.80766 -12.0934 30.2017 -3.07484 8.80766 -3.07484 15.125 GPRESSAVG: 39281000 -18.322 -14.4186 8.81319 -10.6788 29.7274 -3.28626 8.93577 -1.39415 16.1642 TIMING: 39281000 CPU: 5440.6, 0.00935847/step Wall: 5440.6, 0.00935847/step, 27.8648 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39281000 1912.1971 10366.8264 6906.6371 95.7705 -81800.1598 782.2580 0.0000 0.0000 24252.9059 -37483.5647 308.2091 -61736.4706 -37315.0948 307.4653 300.7277 323.2637 350260.8412 8.8210 9.1899 PRESSURE: 39281500 -375.449 99.3444 -141.323 99.3444 268.448 -126.616 -141.323 -126.616 22.7334 GPRESSURE: 39281500 -379.804 182.47 -12.4196 32.6718 316.203 -97.6593 -118.239 -85.0989 54.1536 PRESSAVG: 39281500 28.3089 75.5535 6.54741 75.5535 -3.65504 -5.62832 6.54741 -5.62832 -8.88588 GPRESSAVG: 39281500 29.3959 75.7425 7.14638 73.4921 -3.95376 -3.54698 5.41533 -6.76422 -8.6379 TIMING: 39281500 CPU: 5445.25, 0.00931154/step Wall: 5445.25, 0.00931154/step, 27.7238 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39281500 1894.6228 10287.8841 6884.5105 89.4268 -81544.6364 763.9105 0.0000 0.0000 24247.6084 -37376.6734 308.1418 -61624.2818 -37203.3864 308.9132 -28.0891 -3.1492 350466.7032 5.2560 5.6014 PRESSURE: 39282000 770.529 164.113 112.837 164.113 -262.434 -21.4103 112.837 -21.4103 -262.098 GPRESSURE: 39282000 651.118 99.1347 125.887 77.1521 -153.672 -111.883 189.795 -53.9086 -169.839 PRESSAVG: 39282000 9.31137 20.1454 -8.25954 20.1454 -43.7476 51.3781 -8.25954 51.3781 3.76339 GPRESSAVG: 39282000 6.48354 19.9549 -8.85686 22.3188 -43.0504 50.017 -5.23469 51.4533 2.46437 TIMING: 39282000 CPU: 5449.93, 0.00936166/step Wall: 5449.93, 0.00936166/step, 27.8718 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39282000 1888.7771 10429.9147 6887.5717 97.3186 -81795.9907 831.9885 0.0000 0.0000 24452.0901 -37208.3299 310.7403 -61660.4200 -37020.6153 309.0442 81.9988 109.2025 350420.5629 -10.2243 -11.3675 PRESSURE: 39282500 -204.234 -261.146 -11.4252 -261.146 -345.405 -65.6533 -11.4252 -65.6533 -682.789 GPRESSURE: 39282500 -274.711 -112.282 -33.7549 -308.515 -269.127 -13.4598 -82.4649 58.7006 -662.604 PRESSAVG: 39282500 -35.5831 3.47857 62.8204 3.47857 2.80178 44.1359 62.8204 44.1359 -53.3357 GPRESSAVG: 39282500 -33.8841 4.17185 63.1837 5.69288 3.20683 46.4568 61.8965 42.2884 -53.4611 TIMING: 39282500 CPU: 5454.62, 0.0093703/step Wall: 5454.62, 0.00937029/step, 27.8961 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39282500 1872.1303 10471.5916 6876.0680 94.3877 -81429.3076 541.4064 0.0000 0.0000 24247.4777 -37326.2459 308.1401 -61573.7236 -37150.6047 308.6399 -410.8097 -402.1474 350010.0590 -28.7057 -28.0461 LDB: ============= START OF LOAD BALANCING ============== 5457.08 LDB: ============== END OF LOAD BALANCING =============== 5457.08 LDB: =============== DONE WITH MIGRATION ================ 5457.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5457.46 LDB: Largest compute 3020 load 0.043415 is 13.1% of average load 0.331498 LDB: Average compute 0.011303 is 3.4% of average load 0.331498 LDB: TIME 5457.47 LOAD: AVG 0.331498 MAX 0.366876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5457.47 LOAD: AVG 0.331498 MAX 0.366876 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5457.47 LOAD: AVG 0.331498 MAX 0.349468 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5457.47 LDB: =============== DONE WITH MIGRATION ================ 5457.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 39283000 95.5941 33.4336 89.3797 33.4336 -121.961 19.2303 89.3797 19.2303 293.464 GPRESSURE: 39283000 242.789 232.368 73.5256 -42.6549 -88.4238 41.7923 181.42 -227.883 215.232 PRESSAVG: 39283000 -15.5773 14.0338 4.97521 14.0338 56.3411 77.7848 4.97521 77.7848 5.02981 GPRESSAVG: 39283000 -15.8647 13.3141 5.41835 15.1811 56.3317 76.8023 4.72893 78.7408 4.71022 TIMING: 39283000 CPU: 5459.3, 0.00936522/step Wall: 5459.3, 0.00936523/step, 27.8798 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39283000 1903.9182 10382.5418 6876.3132 95.8125 -81080.1723 391.1115 0.0000 0.0000 24273.9742 -37156.5010 308.4768 -61430.4752 -36970.3912 309.6843 89.0323 123.1991 349110.0802 15.2645 15.0591 PRESSURE: 39283500 -666.947 24.9839 230.276 24.9839 -94.5349 263.417 230.276 263.417 -200.286 GPRESSURE: 39283500 -760.967 -6.33556 292.483 -38.484 -56.2308 113.446 148.971 229.557 -105.415 PRESSAVG: 39283500 -44.7751 56.6139 11.6076 56.6139 13.6473 -57.6507 11.6076 -57.6507 14.5934 GPRESSAVG: 39283500 -43.5789 57.2712 11.0567 56.8242 14.0158 -57.0519 10.3975 -58.9288 14.2137 TIMING: 39283500 CPU: 5463.98, 0.00935777/step Wall: 5463.98, 0.00935777/step, 27.8563 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39283500 1879.8614 10437.2671 6857.4747 101.3216 -81570.0586 586.5868 0.0000 0.0000 24448.9286 -37258.6185 310.7002 -61707.5471 -37077.1214 309.6282 -320.5890 -307.5377 349523.2962 -5.5115 -5.1165 PRESSURE: 39284000 -242.748 -398.757 14.8586 -398.757 154.222 -87.192 14.8586 -87.192 68.8983 GPRESSURE: 39284000 -93.0057 -258.787 45.3794 -297.533 87.0324 -52.9753 -62.8435 -128.64 24.7075 PRESSAVG: 39284000 -64.48 75.0828 5.66844 75.0828 15.1458 -16.2899 5.66844 -16.2899 -2.82968 GPRESSAVG: 39284000 -65.3737 74.0608 4.82959 76.78 16.78 -15.6107 5.90087 -16.567 -2.62007 TIMING: 39284000 CPU: 5468.7, 0.00943126/step Wall: 5468.7, 0.00943126/step, 28.0737 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39284000 1965.8211 10421.4301 6886.4534 89.6339 -81517.9698 561.4557 0.0000 0.0000 24332.5306 -37260.6451 309.2210 -61593.1757 -37085.2973 309.2737 -6.5425 6.2447 350893.8778 -17.3879 -17.0712 LDB: ============= START OF LOAD BALANCING ============== 5472.09 LDB: ============== END OF LOAD BALANCING =============== 5472.09 LDB: =============== DONE WITH MIGRATION ================ 5472.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5472.47 LDB: Largest compute 1884 load 0.042440 is 12.9% of average load 0.329336 LDB: Average compute 0.011251 is 3.4% of average load 0.329336 LDB: TIME 5472.47 LOAD: AVG 0.329336 MAX 0.35923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5472.47 LOAD: AVG 0.329336 MAX 0.35923 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5472.47 LOAD: AVG 0.329336 MAX 0.347061 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5472.47 LDB: =============== DONE WITH MIGRATION ================ 5472.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 39284500 -178.72 331.212 99.5347 331.212 -788.564 56.302 99.5347 56.302 441.339 GPRESSURE: 39284500 -88.6342 361.473 140.051 297.064 -736.521 59.381 155.159 79.6561 356.835 PRESSAVG: 39284500 -91.8625 46.009 32.1786 46.009 22.9664 -25.8412 32.1786 -25.8412 -31.0605 GPRESSAVG: 39284500 -91.1061 48.0029 34.6552 46.5283 23.9734 -26.0936 31.6525 -26.061 -31.8672 TIMING: 39284500 CPU: 5473.37, 0.00934888/step Wall: 5473.37, 0.00934888/step, 27.8272 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39284500 1888.2261 10591.1085 6926.4671 82.0693 -81498.0445 677.2864 0.0000 0.0000 24421.4171 -36911.4701 310.3505 -61332.8872 -36725.6525 309.3927 -175.3151 -156.1068 351291.3901 -33.3189 -33.0000 WRITING COORDINATES TO DCD FILE AT STEP 39285000 WRITING COORDINATES TO RESTART FILE AT STEP 39285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39285000 146.692 -103.628 -102.84 -103.628 -218.661 172.729 -102.84 172.729 -194.408 GPRESSURE: 39285000 -41.1929 -52.943 -75.1142 -251.538 -73.3201 273.993 -55.7836 200.89 -108.376 PRESSAVG: 39285000 -100.291 20.9724 -16.018 20.9724 76.66 -5.91794 -16.018 -5.91794 -17.5331 GPRESSAVG: 39285000 -99.4926 22.4223 -15.354 21.9617 77.0069 -5.48085 -16.0351 -6.39091 -16.4606 TIMING: 39285000 CPU: 5478.07, 0.0093958/step Wall: 5478.07, 0.0093958/step, 27.9655 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39285000 1944.4073 10490.3102 6888.5711 93.4647 -81523.8750 656.8046 0.0000 0.0000 24383.2944 -37067.0228 309.8661 -61450.3172 -36888.4002 310.7704 -88.7925 -74.2962 351658.6786 -13.7213 -12.9821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39285000 PRESSURE: 39285500 -693.649 -255.94 243.792 -255.94 -67.7375 47.6813 243.792 47.6813 -469.01 GPRESSURE: 39285500 -590.586 -354.602 155.908 -250.506 -168.521 88.0894 -57.3782 -46.5519 -420.816 PRESSAVG: 39285500 -17.3081 -27.9791 -0.314274 -27.9791 -6.01388 54.4598 -0.314274 54.4598 -3.36117 GPRESSAVG: 39285500 -14.9741 -26.5152 -1.90673 -26.4869 -6.93346 55.553 -0.904646 52.4224 -2.73467 TIMING: 39285500 CPU: 5482.72, 0.00930715/step Wall: 5482.72, 0.00930715/step, 27.7004 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39285500 1939.1136 10477.1985 6826.3297 89.3206 -81246.4886 612.6941 0.0000 0.0000 24386.5523 -36915.2799 309.9075 -61301.8321 -36738.9051 309.9469 -410.1321 -393.3074 352220.4338 -8.8944 -8.2141 LDB: ============= START OF LOAD BALANCING ============== 5487.06 LDB: ============== END OF LOAD BALANCING =============== 5487.06 LDB: =============== DONE WITH MIGRATION ================ 5487.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5487.43 LDB: Largest compute 3366 load 0.041914 is 12.7% of average load 0.329584 LDB: Average compute 0.011223 is 3.4% of average load 0.329584 LDB: TIME 5487.44 LOAD: AVG 0.329584 MAX 0.353555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5487.44 LOAD: AVG 0.329584 MAX 0.353555 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5487.44 LOAD: AVG 0.329584 MAX 0.347386 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5487.44 LDB: =============== DONE WITH MIGRATION ================ 5487.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 39286000 -162.576 82.2031 135.065 82.2031 -442.963 84.511 135.065 84.511 29.3828 GPRESSURE: 39286000 -256.597 132.372 121.055 8.20753 -298.05 -27.9553 196.331 -4.17672 13.8498 PRESSAVG: 39286000 -30.5366 13.2737 37.3462 13.2737 0.759422 -39.9611 37.3462 -39.9611 6.89749 GPRESSAVG: 39286000 -29.9643 11.0291 37.4461 13.2524 -0.103011 -41.4667 37.2104 -37.3138 6.56808 TIMING: 39286000 CPU: 5487.41, 0.00937488/step Wall: 5487.41, 0.00937489/step, 27.9007 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39286000 1834.2446 10450.7529 6873.3762 78.1451 -81366.1961 559.1474 0.0000 0.0000 24435.3310 -37135.1990 310.5274 -61570.5300 -36947.8553 310.9434 -192.0521 -180.2656 349992.8650 -7.6266 -7.8331 PRESSURE: 39286500 -53.5264 119.502 231.186 119.502 -210.337 -206.745 231.186 -206.745 62.9071 GPRESSURE: 39286500 -91.0072 95.5845 177.538 45.6888 -188.5 -190.941 269.986 -235.924 171.116 PRESSAVG: 39286500 -2.38767 14.4311 -5.50318 14.4311 -3.56532 -12.0946 -5.50318 -12.0946 -8.01296 GPRESSAVG: 39286500 -1.17833 15.7703 -7.03746 12.3872 -3.35255 -12.503 -6.37894 -13.0426 -7.53144 TIMING: 39286500 CPU: 5492.05, 0.00928517/step Wall: 5492.05, 0.00928517/step, 27.6324 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39286500 1862.6061 10456.5742 6876.1204 96.8688 -81502.1971 691.5849 0.0000 0.0000 24499.5050 -37018.9377 311.3429 -61518.4426 -36839.0120 310.5017 -66.9853 -36.1304 350054.8369 -4.6553 -4.0208 PRESSURE: 39287000 -226.202 -172.714 -428.034 -172.714 -186.481 -291.447 -428.034 -291.447 -155.986 GPRESSURE: 39287000 -96.4909 -143.812 -492.093 -205.541 -225.494 -407.467 -302.013 -215.529 -213.363 PRESSAVG: 39287000 -63.3186 5.52092 1.44495 5.52092 4.5885 -26.8789 1.44495 -26.8789 -4.99581 GPRESSAVG: 39287000 -63.9133 5.58365 2.95028 6.27711 3.18012 -26.7956 3.58984 -26.3878 -6.18613 TIMING: 39287000 CPU: 5496.71, 0.00931204/step Wall: 5496.71, 0.00931204/step, 27.7111 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39287000 1882.3116 10492.1428 6918.1239 90.3512 -81242.7912 500.2713 0.0000 0.0000 24428.4395 -36931.1508 310.4398 -61359.5904 -36749.8958 310.5299 -189.5565 -178.4493 350677.7938 -21.2420 -22.3064 LDB: ============= START OF LOAD BALANCING ============== 5501.99 LDB: ============== END OF LOAD BALANCING =============== 5501.99 LDB: =============== DONE WITH MIGRATION ================ 5501.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5502.36 LDB: Largest compute 454 load 0.041838 is 12.6% of average load 0.331095 LDB: Average compute 0.011271 is 3.4% of average load 0.331095 LDB: TIME 5502.37 LOAD: AVG 0.331095 MAX 0.358388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5502.37 LOAD: AVG 0.331095 MAX 0.358388 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5502.37 LOAD: AVG 0.331095 MAX 0.349099 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5502.37 LDB: =============== DONE WITH MIGRATION ================ 5502.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 39287500 -562.34 -29.9862 119.726 -29.9862 -8.94871 287.699 119.726 287.699 372.893 GPRESSURE: 39287500 -443.97 46.2698 1.27254 -183.788 -100.452 329.27 145.352 153.477 379.828 PRESSAVG: 39287500 12.593 -26.6294 -16.0712 -26.6294 -20.8839 -23.9951 -16.0712 -23.9951 16.5327 GPRESSAVG: 39287500 14.2467 -26.4545 -15.2422 -25.442 -22.9422 -23.093 -16.1232 -23.7502 17.2812 TIMING: 39287500 CPU: 5501.4, 0.00938782/step Wall: 5501.4, 0.00938782/step, 27.9353 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39287500 1894.5939 10514.5841 6917.2418 97.1599 -81349.1178 612.3327 0.0000 0.0000 24496.6316 -36816.5738 311.3064 -61313.2054 -36639.6587 311.5321 -66.1320 -54.8647 351449.6735 2.7473 2.8619 PRESSURE: 39288000 -225.766 49.493 -508.333 49.493 -82.7563 125.739 -508.333 125.739 -140.964 GPRESSURE: 39288000 -148.098 -201.059 -371.914 79.1187 -157.02 308.46 -517.533 27.0722 -68.1835 PRESSAVG: 39288000 -26.7844 -21.5187 10.6218 -21.5187 17.5697 -1.99512 10.6218 -1.99512 -12.8245 GPRESSAVG: 39288000 -25.9036 -22.8669 10.5266 -21.8793 17.3894 -2.61774 8.01322 -0.915453 -12.9612 TIMING: 39288000 CPU: 5506.08, 0.0093519/step Wall: 5506.08, 0.0093519/step, 27.8271 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39288000 1896.7275 10523.0515 6864.2893 80.2978 -81255.3173 454.6288 0.0000 0.0000 24416.8084 -37019.5142 310.2920 -61436.3226 -36843.9283 311.4018 -149.8287 -124.4338 350056.3736 -7.3464 -7.1585 PRESSURE: 39288500 59.8622 -78.0034 -70.4141 -78.0034 174.996 93.7058 -70.4141 93.7058 154.777 GPRESSURE: 39288500 -52.7933 -20.1936 -155.94 -133.053 307.073 167.51 61.4934 12.6408 151.491 PRESSAVG: 39288500 -107.217 0.452754 4.68819 0.452754 75.1716 -42.0321 4.68819 -42.0321 16.6056 GPRESSAVG: 39288500 -109.542 0.580868 5.8969 1.85891 74.3965 -41.0453 3.88127 -43.8017 16.476 TIMING: 39288500 CPU: 5510.72, 0.00928659/step Wall: 5510.72, 0.00928659/step, 27.6315 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39288500 1846.7845 10523.1113 6855.4946 98.4894 -81837.4342 751.7632 0.0000 0.0000 24369.8337 -37391.9573 309.6950 -61761.7911 -37220.1732 309.5585 129.8787 135.2571 348872.1755 -5.1465 -6.2231 LDB: ============= START OF LOAD BALANCING ============== 5516.95 LDB: ============== END OF LOAD BALANCING =============== 5516.95 LDB: =============== DONE WITH MIGRATION ================ 5516.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5517.33 LDB: Largest compute 1184 load 0.042395 is 12.9% of average load 0.329149 LDB: Average compute 0.011238 is 3.4% of average load 0.329149 LDB: TIME 5517.33 LOAD: AVG 0.329149 MAX 0.361975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5517.34 LOAD: AVG 0.329149 MAX 0.361975 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5517.34 LOAD: AVG 0.329149 MAX 0.346818 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5517.34 LDB: =============== DONE WITH MIGRATION ================ 5517.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39289000 319.571 160.119 158.293 160.119 391.723 -152.849 158.293 -152.849 24.5467 GPRESSURE: 39289000 299.612 251.818 216.767 9.02345 397.591 -112.329 176.64 -15.4695 106.652 PRESSAVG: 39289000 -98.0231 28.7905 85.2988 28.7905 99.0238 -6.71774 85.2988 -6.71774 32.4111 GPRESSAVG: 39289000 -95.4565 30.5898 84.7546 28.6969 97.1246 -6.73096 83.4395 -6.40742 32.5836 TIMING: 39289000 CPU: 5515.44, 0.00943639/step Wall: 5515.44, 0.00943638/step, 28.0759 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39289000 1863.3719 10631.8191 6878.8779 90.3966 -81583.9713 660.7034 0.0000 0.0000 24534.1388 -36924.6636 311.7830 -61458.8023 -36752.4969 310.1087 245.2804 267.9516 349289.9465 11.1373 11.4172 PRESSURE: 39289500 -88.4995 -92.667 451.961 -92.667 -281.709 6.3772 451.961 6.3772 -688.875 GPRESSURE: 39289500 -91.6837 -120.689 381.689 -18.563 -252.579 147.9 458.221 42.0497 -585.633 PRESSAVG: 39289500 -98.3067 5.30781 -21.9891 5.30781 89.3703 25.8065 -21.9891 25.8065 3.96499 GPRESSAVG: 39289500 -100.76 3.51982 -21.7972 7.69645 92.4169 25.6464 -19.9173 27.2746 5.44865 TIMING: 39289500 CPU: 5520.14, 0.00939081/step Wall: 5520.14, 0.00939081/step, 27.939 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39289500 1870.2053 10452.0520 6898.7172 85.5343 -81295.3692 503.5325 0.0000 0.0000 24350.6658 -37134.6622 309.4514 -61485.3280 -36955.4946 310.6815 -353.0279 -309.9653 349254.9128 -1.6571 -0.9648 PRESSURE: 39290000 72.7009 232.548 113.173 232.548 107.741 1.07475 113.173 1.07475 411.947 GPRESSURE: 39290000 60.0101 180.719 31.1509 49.2415 190.005 -41.5127 -62.2685 45.9284 397.925 PRESSAVG: 39290000 -102.909 -16.1393 -8.30847 -16.1393 110.433 23.7908 -8.30847 23.7908 14.1039 GPRESSAVG: 39290000 -103.325 -15.6017 -8.19283 -15.7682 110.79 22.7288 -6.33271 21.1521 14.4394 TIMING: 39290000 CPU: 5524.83, 0.00939341/step Wall: 5524.83, 0.00939341/step, 27.9454 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39290000 1886.0679 10522.2104 6896.5794 85.8395 -81594.7821 606.0843 0.0000 0.0000 24397.6764 -37200.3243 310.0488 -61598.0007 -37022.7414 309.2422 197.4631 215.9800 350464.0615 7.2095 7.3016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39290000 WRITING COORDINATES TO DCD FILE AT STEP 39290000 WRITING COORDINATES TO RESTART FILE AT STEP 39290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39290500 365.063 -313.436 -75.0828 -313.436 397.196 108.319 -75.0828 108.319 -16.543 GPRESSURE: 39290500 324.331 -24.7407 -94.8803 -325.704 356.606 -12.5772 17.1833 106.214 76.4189 PRESSAVG: 39290500 -70.2881 20.6337 23.3447 20.6337 106.208 20.3087 23.3447 20.3087 5.09147 GPRESSAVG: 39290500 -71.8973 21.1018 24.003 21.8587 105.457 19.5188 23.2894 21.9067 5.14086 TIMING: 39290500 CPU: 5529.51, 0.00936072/step Wall: 5529.51, 0.00936072/step, 27.8468 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39290500 1901.8533 10591.9455 6875.6141 88.1623 -81711.7883 852.2030 0.0000 0.0000 24317.5177 -37084.4924 309.0302 -61402.0101 -36907.6346 310.5515 248.5722 252.4520 350406.1837 13.6705 12.9001 LDB: ============= START OF LOAD BALANCING ============== 5531.98 LDB: ============== END OF LOAD BALANCING =============== 5531.98 LDB: =============== DONE WITH MIGRATION ================ 5531.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5532.35 LDB: Largest compute 166 load 0.042766 is 12.9% of average load 0.330368 LDB: Average compute 0.011229 is 3.4% of average load 0.330368 LDB: TIME 5532.35 LOAD: AVG 0.330368 MAX 0.354641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5532.36 LOAD: AVG 0.330368 MAX 0.354641 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5532.36 LOAD: AVG 0.330368 MAX 0.348139 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5532.36 LDB: =============== DONE WITH MIGRATION ================ 5532.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39291000 151.162 -83.7893 407.646 -83.7893 366.773 178.941 407.646 178.941 -108.815 GPRESSURE: 39291000 151.717 14.0637 329.811 -12.5889 356.601 105.549 219.527 174.207 24.8763 PRESSAVG: 39291000 -3.36402 14.6915 19.1227 14.6915 7.97302 -29.353 19.1227 -29.353 -16.6037 GPRESSAVG: 39291000 -3.86154 15.0815 18.4318 13.3395 9.45347 -29.5845 19.4916 -29.5733 -14.7035 TIMING: 39291000 CPU: 5534.21, 0.00940258/step Wall: 5534.21, 0.00940258/step, 27.9701 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39291000 1913.7349 10448.8078 6924.1522 95.3193 -81601.0655 540.9239 0.0000 0.0000 24316.4683 -37361.6592 309.0168 -61678.1274 -37188.9816 309.8661 136.3731 177.7317 349720.6774 -3.9982 -3.0372 PRESSURE: 39291500 -438.337 154.334 -34.6611 154.334 -159.248 -103.539 -34.6611 -103.539 -377.865 GPRESSURE: 39291500 -447.544 155.215 21.0714 305.446 -87.0601 -183.381 37.7224 -164.029 -393.321 PRESSAVG: 39291500 -37.9974 35.1629 31.9567 35.1629 1.42282 -45.1534 31.9567 -45.1534 -13.3274 GPRESSAVG: 39291500 -39.045 35.5158 32.1625 34.2125 1.4249 -45.2958 32.2104 -46.2304 -13.3472 TIMING: 39291500 CPU: 5538.89, 0.00934487/step Wall: 5538.89, 0.00934487/step, 27.7971 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39291500 1896.0307 10407.0174 6926.5170 103.7730 -81538.4940 644.7228 0.0000 0.0000 24509.0560 -37051.3770 311.4643 -61560.4331 -36865.1323 310.1758 -325.1503 -309.3084 350585.2255 -16.6340 -16.9891 PRESSURE: 39292000 -315.897 34.7828 -145.79 34.7828 491.365 51.0191 -145.79 51.0191 372.584 GPRESSURE: 39292000 -94.8191 268.261 -270.343 -53.411 418.351 -16.0067 -112.833 178.456 319.885 PRESSAVG: 39292000 -33.5269 82.2323 19.2848 82.2323 60.9393 -3.81314 19.2848 -3.81314 0.262873 GPRESSAVG: 39292000 -34.1483 81.0194 19.4478 80.2107 60.7435 -3.10611 20.2313 -4.0864 0.786235 TIMING: 39292000 CPU: 5543.56, 0.00934899/step Wall: 5543.56, 0.00934899/step, 27.8081 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39292000 1933.4055 10519.7988 6910.5801 81.3824 -81763.9952 822.0174 0.0000 0.0000 24343.9432 -37152.8678 309.3660 -61496.8109 -36972.9791 309.6946 182.6840 214.4722 349585.5718 9.2251 9.1271 LDB: ============= START OF LOAD BALANCING ============== 5546.96 LDB: ============== END OF LOAD BALANCING =============== 5546.96 LDB: =============== DONE WITH MIGRATION ================ 5546.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5547.34 LDB: Largest compute 3083 load 0.042640 is 13.0% of average load 0.328936 LDB: Average compute 0.011255 is 3.4% of average load 0.328936 LDB: TIME 5547.34 LOAD: AVG 0.328936 MAX 0.356186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5547.34 LOAD: AVG 0.328936 MAX 0.356186 PROXIES: TOTAL 1095 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5547.35 LOAD: AVG 0.328936 MAX 0.346739 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5547.35 LDB: =============== DONE WITH MIGRATION ================ 5547.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 39292500 -336.573 -22.6263 -162.866 -22.6263 677.402 63.2296 -162.866 63.2296 -399.604 GPRESSURE: 39292500 -268.098 -35.2382 -46.3623 -112.709 602.55 90.5016 -458.335 129.668 -260.281 PRESSAVG: 39292500 -53.5842 -4.28789 45.3018 -4.28789 83.4914 -37.6849 45.3018 -37.6849 -17.1472 GPRESSAVG: 39292500 -53.7918 -4.55716 44.6901 -3.77548 85.6705 -37.4424 43.3671 -38.3258 -17.0403 TIMING: 39292500 CPU: 5548.29, 0.00946487/step Wall: 5548.29, 0.00946487/step, 28.1514 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39292500 1911.9758 10489.9812 6929.4469 83.6477 -81483.4854 591.9759 0.0000 0.0000 24422.5933 -37053.8646 310.3655 -61476.4579 -36874.7884 309.8864 -19.5916 24.7234 349974.9037 4.2533 4.9461 PRESSURE: 39293000 -344.859 353.312 -73.4629 353.312 286.056 -79.3658 -73.4629 -79.3658 406.406 GPRESSURE: 39293000 -134.946 193.801 -116.004 444.421 285.416 -153.784 136.837 14.1743 230.33 PRESSAVG: 39293000 -76.9999 -14.4394 15.7753 -14.4394 85.2023 -23.8133 15.7753 -23.8133 23.3754 GPRESSAVG: 39293000 -77.1912 -16.3326 15.948 -13.2113 85.7772 -26.0096 16.9493 -19.4932 22.925 TIMING: 39293000 CPU: 5553.01, 0.0094429/step Wall: 5553.01, 0.0094429/step, 28.0848 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39293000 1866.5125 10402.9158 6895.0748 101.6263 -81215.8491 503.9686 0.0000 0.0000 24249.4945 -37196.2567 308.1657 -61445.7512 -37022.5919 308.7756 115.8679 126.9331 349339.2248 10.5259 10.5037 PRESSURE: 39293500 -558.552 116.922 31.8203 116.922 131.833 -222.509 31.8203 -222.509 -56.9441 GPRESSURE: 39293500 -474.617 -172.731 127.611 212.211 60.8761 -13.1569 57.8671 -51.1302 -54.6803 PRESSAVG: 39293500 -44.8072 19.9592 12.8496 19.9592 50.954 11.8406 12.8496 11.8406 -13.8002 GPRESSAVG: 39293500 -46.7573 19.8745 12.8303 20.6597 50.6884 13.9331 11.8076 10.4573 -11.5291 TIMING: 39293500 CPU: 5557.73, 0.00942715/step Wall: 5557.73, 0.00942715/step, 28.0366 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39293500 1896.8492 10427.8970 6898.0570 93.9339 -81533.5485 755.9881 0.0000 0.0000 24417.1313 -37043.6921 310.2961 -61460.8234 -36866.9086 309.3478 -161.2211 -156.1403 351487.8749 -2.5511 -2.5327 LDB: ============= START OF LOAD BALANCING ============== 5562.08 LDB: ============== END OF LOAD BALANCING =============== 5562.08 LDB: =============== DONE WITH MIGRATION ================ 5562.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5562.47 LDB: Largest compute 3367 load 0.041312 is 12.5% of average load 0.329195 LDB: Average compute 0.011189 is 3.4% of average load 0.329195 LDB: TIME 5562.47 LOAD: AVG 0.329195 MAX 0.374517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5562.47 LOAD: AVG 0.329195 MAX 0.374517 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5562.47 LOAD: AVG 0.329195 MAX 0.34709 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5562.48 LDB: =============== DONE WITH MIGRATION ================ 5562.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 39294000 -7.69983 38.0846 96.9518 38.0846 85.2961 130.274 96.9518 130.274 8.36274 GPRESSURE: 39294000 79.711 107.377 -4.53957 -56.6802 -3.35068 58.1683 178.331 22.4863 80.6123 PRESSAVG: 39294000 -39.4578 -17.4681 -13.2117 -17.4681 56.6118 -46.7108 -13.2117 -46.7108 -13.3727 GPRESSAVG: 39294000 -38.1557 -17.6919 -12.7337 -20.4713 56.0742 -48.0494 -13.5811 -45.157 -12.6704 TIMING: 39294000 CPU: 5562.44, 0.00942504/step Wall: 5562.44, 0.00942504/step, 28.029 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39294000 1890.2396 10512.8753 6874.8679 102.6072 -81071.2359 554.0805 0.0000 0.0000 24352.8802 -36783.6853 309.4796 -61136.5655 -36605.6938 310.3703 28.6530 52.3242 351618.0664 1.2605 1.7494 PRESSURE: 39294500 -48.8383 164.191 -0.177192 164.191 93.1895 -266.631 -0.177192 -266.631 -24.5578 GPRESSURE: 39294500 118.439 394.522 47.5998 -124.861 -32.9836 -235.972 -92.7958 -300.249 -23.3346 PRESSAVG: 39294500 -33.9404 10.9185 12.4464 10.9185 40.9917 3.39053 12.4464 3.39053 -1.51644 GPRESSAVG: 39294500 -34.5654 11.9373 11.2111 10.8535 41.2664 2.84447 13.9972 3.00815 -2.31043 TIMING: 39294500 CPU: 5567.14, 0.00939153/step Wall: 5567.14, 0.00939153/step, 27.9281 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39294500 1982.6829 10505.1123 6902.9642 95.0584 -81436.1833 743.8657 0.0000 0.0000 24432.5757 -36773.9241 310.4924 -61206.4998 -36609.1358 311.0931 6.5978 20.7070 351638.0341 1.8449 1.4635 WRITING COORDINATES TO DCD FILE AT STEP 39295000 WRITING COORDINATES TO RESTART FILE AT STEP 39295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39295000 -593.28 -128.634 99.1863 -128.634 -419.781 -16.2299 99.1863 -16.2299 154.545 GPRESSURE: 39295000 -451.645 20.7403 33.4277 -123.729 -458.957 -18.0174 27.7785 -57.0017 99.9623 PRESSAVG: 39295000 -74.4902 -17.9264 -49.9389 -17.9264 124.176 -12.2351 -49.9389 -12.2351 14.3813 GPRESSAVG: 39295000 -72.9803 -19.171 -50.8881 -18.1056 124.655 -11.7797 -47.9966 -12.2427 12.8225 TIMING: 39295000 CPU: 5571.85, 0.00943459/step Wall: 5571.85, 0.00943459/step, 28.0548 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39295000 1922.3445 10442.2145 6914.6030 82.6989 -81182.8677 274.8024 0.0000 0.0000 24312.4705 -37233.7340 308.9660 -61546.2044 -37053.9550 309.6587 -286.1721 -270.2131 350378.7438 21.3556 21.4992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39295000 LDB: ============= START OF LOAD BALANCING ============== 5577.14 LDB: ============== END OF LOAD BALANCING =============== 5577.14 LDB: =============== DONE WITH MIGRATION ================ 5577.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5577.51 LDB: Largest compute 656 load 0.042155 is 12.8% of average load 0.329146 LDB: Average compute 0.011242 is 3.4% of average load 0.329146 LDB: TIME 5577.51 LOAD: AVG 0.329146 MAX 0.355412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5577.52 LOAD: AVG 0.329146 MAX 0.355412 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5577.52 LOAD: AVG 0.329146 MAX 0.346947 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5577.52 LDB: =============== DONE WITH MIGRATION ================ 5577.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 39295500 278.724 -96.2498 9.537 -96.2498 -145.623 117.098 9.537 117.098 46.3496 GPRESSURE: 39295500 346.016 -139.408 42.8213 -111.927 -226.681 67.7044 -92.0812 191.138 135.573 PRESSAVG: 39295500 -98.8346 42.6827 -24.1421 42.6827 78.9135 -26.6782 -24.1421 -26.6782 24.1421 GPRESSAVG: 39295500 -99.292 45.7632 -24.2314 41.3703 78.4831 -26.8924 -24.7043 -27.2752 24.9987 TIMING: 39295500 CPU: 5576.56, 0.00941114/step Wall: 5576.56, 0.00941114/step, 27.9838 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39295500 1891.3520 10438.2996 6929.4511 95.8338 -81669.0778 621.6056 0.0000 0.0000 24366.7107 -37325.8250 309.6553 -61692.5357 -37154.4437 309.1586 59.8169 84.9695 350323.4396 1.4070 1.3966 PRESSURE: 39296000 -248.015 -0.595462 -347.884 -0.595462 321.311 168.084 -347.884 168.084 276.979 GPRESSURE: 39296000 -83.2551 -12.2617 -370.583 118.493 308.769 114.826 -328.188 220.81 131.311 PRESSAVG: 39296000 -32.3511 -1.21094 -53.898 -1.21094 12.7788 44.5333 -53.898 44.5333 -4.82041 GPRESSAVG: 39296000 -33.5324 -2.91142 -53.371 0.079725 13.2127 44.7072 -52.6682 42.998 -4.43865 TIMING: 39296000 CPU: 5581.22, 0.00931284/step Wall: 5581.22, 0.00931284/step, 27.6902 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39296000 1877.2260 10307.5873 6916.2912 100.1893 -81528.7560 673.2645 0.0000 0.0000 24422.0653 -37232.1324 310.3588 -61654.1977 -37050.3397 308.2979 116.7584 118.9418 350392.0014 -8.1309 -8.2528 PRESSURE: 39296500 -215.455 -86.2182 482.427 -86.2182 -683.121 -44.5987 482.427 -44.5987 87.207 GPRESSURE: 39296500 -286.406 -11.8945 247.442 35.5015 -491.596 -49.5396 283.127 -95.9855 57.0706 PRESSAVG: 39296500 -24.966 9.43331 -57.6245 9.43331 6.19944 -18.6682 -57.6245 -18.6682 -19.4531 GPRESSAVG: 39296500 -24.575 9.5615 -56.1092 10.8096 4.80057 -18.3554 -58.6728 -16.4135 -19.0073 TIMING: 39296500 CPU: 5585.86, 0.00928159/step Wall: 5585.86, 0.00928159/step, 27.596 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39296500 1924.5015 10350.9098 6870.0056 96.0401 -81218.4407 481.0560 0.0000 0.0000 24250.5121 -37245.4156 308.1787 -61495.9277 -37065.6335 308.8295 -270.4563 -240.3103 351739.5987 -12.7399 -12.9272 LDB: ============= START OF LOAD BALANCING ============== 5592.05 LDB: ============== END OF LOAD BALANCING =============== 5592.05 LDB: =============== DONE WITH MIGRATION ================ 5592.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5592.43 LDB: Largest compute 3381 load 0.040535 is 12.3% of average load 0.328567 LDB: Average compute 0.011225 is 3.4% of average load 0.328567 LDB: TIME 5592.43 LOAD: AVG 0.328567 MAX 0.357607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5592.43 LOAD: AVG 0.328567 MAX 0.357607 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5592.43 LOAD: AVG 0.328567 MAX 0.346088 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5592.44 LDB: =============== DONE WITH MIGRATION ================ 5592.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 39297000 714.094 -264.371 -299.402 -264.371 379.618 426.644 -299.402 426.644 50.8159 GPRESSURE: 39297000 692.097 -566.412 -228.804 -141.329 391.766 468.789 -301.028 465.491 75.5437 PRESSAVG: 39297000 47.0032 -28.9545 -36.6006 -28.9545 -29.8622 31.0601 -36.6006 31.0601 -4.75864 GPRESSAVG: 39297000 47.1382 -29.4338 -37.2997 -30.4646 -30.154 31.1384 -37.5076 30.7919 -5.41017 TIMING: 39297000 CPU: 5590.54, 0.00936882/step Wall: 5590.54, 0.00936882/step, 27.854 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39297000 1928.4820 10241.7837 6884.1519 85.8076 -81755.5462 806.4621 0.0000 0.0000 24359.9186 -37448.9403 309.5690 -61808.8589 -37272.3578 308.0586 381.5091 386.4687 351715.7180 4.1274 3.8580 PRESSURE: 39297500 -82.5893 -165.699 -434.474 -165.699 -611.619 -42.2029 -434.474 -42.2029 174.362 GPRESSURE: 39297500 -30.1425 -161.984 -359.364 -233.255 -495.755 -97.2249 -392.564 75.7583 110.879 PRESSAVG: 39297500 -19.3106 12.6661 -62.9845 12.6661 -1.61102 -45.2136 -62.9845 -45.2136 -4.58506 GPRESSAVG: 39297500 -19.1312 13.2276 -61.2084 10.784 -2.01803 -46.3108 -62.2703 -42.7265 -5.62791 TIMING: 39297500 CPU: 5595.19, 0.00929708/step Wall: 5595.19, 0.00929708/step, 27.6394 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39297500 1939.1039 10431.8960 6883.7716 84.4301 -81219.6814 623.8574 0.0000 0.0000 24241.2270 -37015.3954 308.0607 -61256.6225 -36837.3803 308.1524 -173.2823 -138.3396 352491.2627 -8.5022 -8.9257 PRESSURE: 39298000 -244.228 124.577 51.9043 124.577 -200.856 -252.439 51.9043 -252.439 -50.3271 GPRESSURE: 39298000 -173.278 298.798 245.306 -108.603 -269.656 -182.521 36.8008 -233.527 -65.1408 PRESSAVG: 39298000 5.86469 -0.508317 -17.7163 -0.508317 36.9454 -14.455 -17.7163 -14.455 -26.3346 GPRESSAVG: 39298000 5.61314 0.0866723 -17.9149 -0.716128 37.3347 -11.6592 -17.4691 -13.5561 -25.8746 TIMING: 39298000 CPU: 5599.86, 0.00933543/step Wall: 5599.86, 0.00933543/step, 27.7521 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39298000 1913.6013 10476.3259 6953.6780 90.4760 -81229.2316 639.5022 0.0000 0.0000 24333.6008 -36822.0473 309.2346 -61155.6481 -36658.2945 309.9883 -165.1370 -169.3581 351888.5513 5.4919 5.6911 PRESSURE: 39298500 -601.889 140.982 32.7014 140.982 -197.083 -257.666 32.7014 -257.666 -114.352 GPRESSURE: 39298500 -563.267 146.758 -53.3661 144.252 -150.995 -310.262 115.403 -261.587 -143.969 PRESSAVG: 39298500 -16.8639 -10.7477 16.21 -10.7477 -5.98845 -26.1314 16.21 -26.1314 -46.891 GPRESSAVG: 39298500 -16.6371 -10.3171 14.2237 -8.23321 -6.05482 -26.486 15.565 -26.7141 -46.6298 TIMING: 39298500 CPU: 5604.53, 0.00934253/step Wall: 5604.53, 0.00934253/step, 27.772 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39298500 1917.0979 10418.7799 6901.0676 84.2239 -81110.3788 412.7470 0.0000 0.0000 24450.9995 -36925.4630 310.7265 -61376.4624 -36736.4809 311.5106 -304.4416 -286.0771 351350.7088 -23.2478 -23.1073 LDB: ============= START OF LOAD BALANCING ============== 5606.99 LDB: ============== END OF LOAD BALANCING =============== 5606.99 LDB: =============== DONE WITH MIGRATION ================ 5606.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5607.37 LDB: Largest compute 3020 load 0.043460 is 13.2% of average load 0.329875 LDB: Average compute 0.011252 is 3.4% of average load 0.329875 LDB: TIME 5607.37 LOAD: AVG 0.329875 MAX 0.357893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5607.37 LOAD: AVG 0.329875 MAX 0.357893 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5607.38 LOAD: AVG 0.329875 MAX 0.347792 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5607.38 LDB: =============== DONE WITH MIGRATION ================ 5607.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 39299000 -0.0441922 -161.149 23.4295 -161.149 214.322 29.1864 23.4295 29.1864 248.813 GPRESSURE: 39299000 78.8048 -0.88438 209.653 -124.218 224.703 22.4445 -134.056 99.3992 241.982 PRESSAVG: 39299000 -9.87745 -41.4116 -18.9509 -41.4116 0.32121 -67.1289 -18.9509 -67.1289 -13.3199 GPRESSAVG: 39299000 -10.0753 -40.0417 -20.7635 -41.0464 -1.87795 -69.6651 -18.8728 -66.712 -12.1541 TIMING: 39299000 CPU: 5609.24, 0.0094285/step Wall: 5609.24, 0.0094285/step, 28.0262 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39299000 1860.5102 10448.5614 6935.1747 100.4757 -81552.4910 868.7946 0.0000 0.0000 24514.0469 -36824.9276 311.5277 -61338.9745 -36640.5990 311.1738 154.3636 181.8299 350428.6528 -7.6254 -8.0358 PRESSURE: 39299500 565.589 369.63 -271.735 369.63 849.087 -31.7921 -271.735 -31.7921 -69.5696 GPRESSURE: 39299500 488.478 233.518 -227.866 359.625 913.655 5.94087 -200.203 150.038 -6.59592 PRESSAVG: 39299500 -19.879 30.0339 48.6696 30.0339 5.87859 -28.1213 48.6696 -28.1213 15.9888 GPRESSAVG: 39299500 -19.393 30.0023 50.0903 29.4492 6.16309 -27.6816 48.3896 -29.2439 15.3386 TIMING: 39299500 CPU: 5614, 0.00952067/step Wall: 5614, 0.00952067/step, 28.2989 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39299500 1952.6592 10533.7653 6896.6699 85.2208 -81673.3334 676.5735 0.0000 0.0000 24551.3014 -36977.1434 312.0011 -61528.4448 -36802.0081 311.4203 448.3687 465.1791 349397.3819 0.6628 0.7029 WRITING COORDINATES TO DCD FILE AT STEP 39300000 WRITING COORDINATES TO RESTART FILE AT STEP 39300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39300000 -85.6892 163.568 187.245 163.568 376.244 35.2381 187.245 35.2381 200.464 GPRESSURE: 39300000 -55.8397 208.737 124.133 110.276 349.127 -146.325 223.998 44.1642 259.777 PRESSAVG: 39300000 -9.00222 28.296 42.4246 28.296 -20.3516 -33.9249 42.4246 -33.9249 -27.7992 GPRESSAVG: 39300000 -7.71012 30.2194 43.0363 27.3748 -20.0159 -33.7968 40.8413 -34.4902 -28.316 TIMING: 39300000 CPU: 5618.78, 0.00954778/step Wall: 5618.78, 0.00954778/step, 28.3781 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39300000 1937.7214 10564.3696 6900.7864 89.7390 -81613.2482 672.5482 0.0000 0.0000 24332.0327 -37116.0509 309.2146 -61448.0837 -36936.2297 310.4894 163.6730 184.3548 349996.9878 -19.0510 -18.6807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39300000 LDB: ============= START OF LOAD BALANCING ============== 5622.19 LDB: ============== END OF LOAD BALANCING =============== 5622.19 LDB: =============== DONE WITH MIGRATION ================ 5622.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5622.56 LDB: Largest compute 166 load 0.044309 is 13.5% of average load 0.328773 LDB: Average compute 0.011237 is 3.4% of average load 0.328773 LDB: TIME 5622.56 LOAD: AVG 0.328773 MAX 0.358322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5622.57 LOAD: AVG 0.328773 MAX 0.358322 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5622.57 LOAD: AVG 0.328773 MAX 0.345988 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5622.57 LDB: =============== DONE WITH MIGRATION ================ 5622.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 39300500 -519.337 -228.179 61.3543 -228.179 -58.2324 320.547 61.3543 320.547 -4.48936 GPRESSURE: 39300500 -584.628 -95.1896 58.2501 -18.0548 -51.7166 251.309 19.2064 260.48 66.2828 PRESSAVG: 39300500 -39.463 -17.0794 58.783 -17.0794 8.14029 -9.1085 58.783 -9.1085 -12.8587 GPRESSAVG: 39300500 -37.9481 -19.2593 58.1939 -15.4756 6.35574 -9.74766 58.027 -10.9738 -11.7159 TIMING: 39300500 CPU: 5623.45, 0.00935187/step Wall: 5623.45, 0.00935187/step, 27.7945 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39300500 1909.9778 10475.2768 6926.1505 98.4182 -81278.8069 433.0195 0.0000 0.0000 24490.6475 -36945.3166 311.2303 -61435.9641 -36772.7240 310.0084 -194.0195 -190.0207 350506.8221 -14.7271 -14.4361 PRESSURE: 39301000 -799.745 45.2765 264.136 45.2765 -402.504 -338.232 264.136 -338.232 -497.206 GPRESSURE: 39301000 -697.026 -20.681 214.414 147.379 -569.384 -430.181 241.399 -557.423 -358.355 PRESSAVG: 39301000 -40.0245 47.1842 -5.11522 47.1842 50.8836 31.5916 -5.11522 31.5916 -6.56345 GPRESSAVG: 39301000 -38.7487 49.1523 -5.87773 44.7909 51.3072 31.0949 -4.44552 34.4393 -6.66469 TIMING: 39301000 CPU: 5628.1, 0.00928636/step Wall: 5628.1, 0.00928636/step, 27.5985 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39301000 1939.5378 10434.5121 6852.6301 83.1989 -81342.8510 534.8226 0.0000 0.0000 24410.4114 -37087.7382 310.2107 -61498.1496 -36899.0046 311.1819 -566.4847 -541.5885 351575.3884 1.4319 1.9646 PRESSURE: 39301500 -390.492 -41.7735 60.7413 -41.7735 -296.893 -42.308 60.7413 -42.308 -145.555 GPRESSURE: 39301500 -293.445 -148.548 15.2444 -55.1675 -272.021 -214.688 -121.763 -95.5067 -154.907 PRESSAVG: 39301500 -81.4178 24.2801 24.2398 24.2801 106.694 -19.0937 24.2398 -19.0937 -27.2105 GPRESSAVG: 39301500 -81.1011 23.7858 24.1022 24.2052 106.716 -18.7861 23.4495 -18.0406 -27.5597 TIMING: 39301500 CPU: 5632.74, 0.00928232/step Wall: 5632.74, 0.00928232/step, 27.5853 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39301500 1907.0424 10361.0505 6898.9490 98.3959 -81440.6962 554.5597 0.0000 0.0000 24393.4289 -37227.2698 309.9949 -61620.6986 -37048.9324 309.6778 -277.6468 -240.1243 351525.0046 -0.6446 -0.6484 LDB: ============= START OF LOAD BALANCING ============== 5637.04 LDB: ============== END OF LOAD BALANCING =============== 5637.04 LDB: =============== DONE WITH MIGRATION ================ 5637.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5637.41 LDB: Largest compute 454 load 0.041472 is 12.6% of average load 0.328255 LDB: Average compute 0.011210 is 3.4% of average load 0.328255 LDB: TIME 5637.41 LOAD: AVG 0.328255 MAX 0.350527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5637.41 LOAD: AVG 0.328255 MAX 0.350527 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5637.41 LOAD: AVG 0.328255 MAX 0.345484 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5637.42 LDB: =============== DONE WITH MIGRATION ================ 5637.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 39302000 75.4127 150.232 -167.795 150.232 -100.158 177.631 -167.795 177.631 -369.07 GPRESSURE: 39302000 -4.4546 229.562 -146.287 103.473 -98.8025 110.996 -114.996 250.059 -237.838 PRESSAVG: 39302000 -6.16887 -22.527 0.541732 -22.527 25.2371 -20.7287 0.541732 -20.7287 -15.1619 GPRESSAVG: 39302000 -5.54446 -22.6731 -0.473854 -21.317 23.9957 -20.0519 -0.217509 -21.9975 -15.0547 TIMING: 39302000 CPU: 5637.37, 0.00927224/step Wall: 5637.37, 0.00927224/step, 27.554 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39302000 1896.2213 10399.0449 6923.8659 82.7909 -81440.8682 520.2493 0.0000 0.0000 24440.3973 -37178.2986 310.5917 -61618.6959 -37003.0616 308.5828 -131.2715 -113.6985 351976.4570 1.3021 1.1322 PRESSURE: 39302500 -131.056 136.44 12.1037 136.44 -394.122 -169.727 12.1037 -169.727 83.3049 GPRESSURE: 39302500 -85.2466 116.356 -59.9014 20.4171 -217.748 -165.876 -77.9466 -138.324 -50.8722 PRESSAVG: 39302500 -49.6096 -57.5446 -15.236 -57.5446 18.1026 -28.0031 -15.236 -28.0031 8.34741 GPRESSAVG: 39302500 -50.4473 -56.797 -15.7034 -56.5551 16.9557 -28.9999 -16.3578 -29.4335 8.67901 TIMING: 39302500 CPU: 5642.02, 0.00928929/step Wall: 5642.02, 0.00928929/step, 27.6034 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39302500 1914.8561 10430.6496 6883.3021 90.4492 -81608.7710 700.9169 0.0000 0.0000 24537.2171 -37051.3800 311.8221 -61588.5971 -36871.8792 310.1158 -147.2909 -117.9556 350693.2505 -7.7199 -8.2708 PRESSURE: 39303000 652.606 -305.903 153.246 -305.903 280.074 -289.362 153.246 -289.362 950.003 GPRESSURE: 39303000 674.368 -405.628 167.983 -76.7382 299.927 -335.656 342.29 -336.357 901.997 PRESSAVG: 39303000 32.2703 7.80652 28.4744 7.80652 8.47447 -52.1439 28.4744 -52.1439 -9.81093 GPRESSAVG: 39303000 33.4773 7.10253 29.1457 4.85687 8.72559 -52.5592 28.4197 -51.9277 -11.1097 TIMING: 39303000 CPU: 5646.7, 0.00936693/step Wall: 5646.7, 0.00936693/step, 27.8328 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39303000 1913.4705 10460.2786 6917.1128 90.2952 -81503.3133 834.5331 0.0000 0.0000 24421.7428 -36865.8804 310.3547 -61287.6232 -36689.5116 311.0350 627.5606 625.4308 349930.1486 10.3113 10.3644 LDB: ============= START OF LOAD BALANCING ============== 5651.96 LDB: ============== END OF LOAD BALANCING =============== 5651.96 LDB: =============== DONE WITH MIGRATION ================ 5651.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5652.34 LDB: Largest compute 1140 load 0.043539 is 13.2% of average load 0.329507 LDB: Average compute 0.011226 is 3.4% of average load 0.329507 LDB: TIME 5652.34 LOAD: AVG 0.329507 MAX 0.356395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5652.34 LOAD: AVG 0.329507 MAX 0.356395 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5652.35 LOAD: AVG 0.329507 MAX 0.346929 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5652.35 LDB: =============== DONE WITH MIGRATION ================ 5652.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 39303500 -3.28117 267.713 225.882 267.713 -173.331 -55.9975 225.882 -55.9975 691.884 GPRESSURE: 39303500 -79.5004 247.485 308.191 267.376 -99.1243 12.7245 170.258 -85.5418 739.108 PRESSAVG: 39303500 -67.4926 -15.8637 59.5584 -15.8637 71.7256 5.08303 59.5584 5.08303 -8.79863 GPRESSAVG: 39303500 -66.8837 -15.2252 58.7053 -17.4248 72.0231 4.84449 59.6388 4.72554 -10.0835 TIMING: 39303500 CPU: 5651.38, 0.00935364/step Wall: 5651.38, 0.00935364/step, 27.792 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39303500 1925.1778 10472.1635 6905.9454 88.8423 -81446.4114 698.4820 0.0000 0.0000 24687.4039 -36668.3966 313.7307 -61355.8005 -36487.2111 311.9650 171.7574 186.8278 351056.5269 -1.5219 -1.6480 PRESSURE: 39304000 -150.637 -107.994 -24.5126 -107.994 -292.312 -27.7465 -24.5126 -27.7465 695.536 GPRESSURE: 39304000 -286.434 -261.185 -53.2532 47.1719 -129.749 68.6528 132.219 -86.1359 637.129 PRESSAVG: 39304000 -34.0525 -2.66882 4.67923 -2.66882 26.3446 8.01753 4.67923 8.01753 -12.2176 GPRESSAVG: 39304000 -33.0154 -3.07205 4.11163 -1.47201 27.8297 8.36645 4.0902 9.74517 -10.9102 TIMING: 39304000 CPU: 5656.04, 0.00931482/step Wall: 5656.04, 0.00931482/step, 27.6754 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39304000 1944.8582 10481.2325 6946.1606 90.1663 -81567.6758 647.4066 0.0000 0.0000 24476.1797 -36981.6720 311.0465 -61457.8517 -36799.8004 311.0395 84.1959 73.6487 350214.4872 -6.6419 -5.3653 PRESSURE: 39304500 -20.6703 326.569 -219.334 326.569 47.5772 117.904 -219.334 117.904 -769.684 GPRESSURE: 39304500 222.645 35.051 -30.1681 251.304 -159.775 98.8719 -81.927 241.652 -700.938 PRESSAVG: 39304500 33.4487 -65.5953 -10.6541 -65.5953 6.69504 -59.9279 -10.6541 -59.9279 38.014 GPRESSAVG: 39304500 32.0381 -65.3835 -8.09449 -67.0133 7.20628 -58.422 -10.037 -62.0566 37.8881 TIMING: 39304500 CPU: 5660.69, 0.00931308/step Wall: 5660.69, 0.00931308/step, 27.6689 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39304500 1939.3246 10414.3770 6972.9298 92.7485 -81111.1684 392.1996 0.0000 0.0000 24286.8540 -37012.7349 308.6405 -61299.5889 -36828.3064 310.0926 -247.5922 -212.6894 349880.0394 26.0526 25.7108 LDB: ============= START OF LOAD BALANCING ============== 5666.86 LDB: ============== END OF LOAD BALANCING =============== 5666.86 LDB: =============== DONE WITH MIGRATION ================ 5666.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5667.24 LDB: Largest compute 1972 load 0.042095 is 12.8% of average load 0.328244 LDB: Average compute 0.011237 is 3.4% of average load 0.328244 LDB: TIME 5667.24 LOAD: AVG 0.328244 MAX 0.356021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5667.24 LOAD: AVG 0.328244 MAX 0.356021 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5667.24 LOAD: AVG 0.328244 MAX 0.346051 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5667.25 LDB: =============== DONE WITH MIGRATION ================ 5667.25 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39305000 WRITING COORDINATES TO RESTART FILE AT STEP 39305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39305000 52.35 66.1385 272.122 66.1385 75.5707 -618.333 272.122 -618.333 -372.087 GPRESSURE: 39305000 102.07 139.64 216.854 60.2642 -25.0668 -521.625 247.729 -462.138 -270.496 PRESSAVG: 39305000 -40.0364 -36.1497 15.008 -36.1497 60.0202 -60.0872 15.008 -60.0872 -33.965 GPRESSAVG: 39305000 -38.9877 -35.5569 13.0047 -37.6556 60.1783 -61.3614 15.9604 -58.4144 -33.4966 TIMING: 39305000 CPU: 5665.36, 0.00932741/step Wall: 5665.36, 0.00932741/step, 27.7102 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39305000 1965.0997 10611.6690 6986.1266 112.1622 -81346.3383 584.0094 0.0000 0.0000 24408.1152 -36679.1562 310.1815 -61087.2713 -36502.7222 310.7238 -81.3887 -64.4976 350718.2027 -4.6604 -4.1020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39305000 PRESSURE: 39305500 110.231 0.0271197 66.6058 0.0271197 -195.805 -131.16 66.6058 -131.16 -4.00486 GPRESSURE: 39305500 108.097 1.71952 161.983 -17.534 -168.364 -119.209 95.2274 -190.854 21.12 PRESSAVG: 39305500 24.3754 -55.3803 51.9572 -55.3803 -28.0344 -75.6503 51.9572 -75.6503 -7.02043 GPRESSAVG: 39305500 24.3554 -56.1665 52.0109 -56.3029 -26.8951 -76.5396 52.4453 -78.2946 -8.05929 TIMING: 39305500 CPU: 5669.98, 0.00924299/step Wall: 5669.98, 0.00924298/step, 27.4581 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39305500 1941.5667 10547.7582 6931.9417 103.4469 -81606.2928 736.8442 0.0000 0.0000 24659.0915 -36685.6436 313.3709 -61344.7351 -36502.7582 313.4954 -29.8596 -13.0492 349714.0269 -3.5598 -3.5330 PRESSURE: 39306000 -507.976 -60.1313 -119.86 -60.1313 -342.078 159.524 -119.86 159.524 -292.552 GPRESSURE: 39306000 -417.408 49.3682 -112.216 -111.594 -388.049 133.29 -143.554 278.703 -303.538 PRESSAVG: 39306000 48.7042 -47.6171 25.4893 -47.6171 -14.4226 17.2768 25.4893 17.2768 -6.32854 GPRESSAVG: 39306000 48.535 -47.2313 24.286 -45.5373 -13.6001 19.0689 26.748 16.8352 -6.72006 TIMING: 39306000 CPU: 5674.61, 0.00927416/step Wall: 5674.61, 0.00927416/step, 27.5494 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39306000 1912.4243 10416.3453 6883.1238 94.4679 -81119.8806 405.7931 0.0000 0.0000 24387.1995 -37020.5265 309.9157 -61407.7261 -36831.9859 311.4511 -380.8687 -369.6648 350805.9043 9.3177 9.4049 PRESSURE: 39306500 -148.028 -183.845 295.4 -183.845 35.8699 252.003 295.4 252.003 -187.922 GPRESSURE: 39306500 -172.628 -100.021 271.445 -292.857 141.741 135.794 163.28 181.577 -225.948 PRESSAVG: 39306500 3.71384 -66.8852 58.082 -66.8852 92.2573 -1.04142 58.082 -1.04142 17.0039 GPRESSAVG: 39306500 3.73677 -65.7945 57.4116 -67.8379 93.642 -0.950174 57.1573 -0.399074 17.9435 TIMING: 39306500 CPU: 5679.25, 0.00926163/step Wall: 5679.25, 0.00926163/step, 27.5109 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39306500 1868.6364 10434.0695 6909.1850 106.5808 -81267.6813 452.5521 0.0000 0.0000 24256.8557 -37239.8019 308.2593 -61496.6576 -37066.9692 309.8147 -100.0268 -85.6115 349427.5514 37.6583 38.4408 LDB: ============= START OF LOAD BALANCING ============== 5681.71 LDB: ============== END OF LOAD BALANCING =============== 5681.71 LDB: =============== DONE WITH MIGRATION ================ 5681.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5682.08 LDB: Largest compute 1972 load 0.043956 is 13.3% of average load 0.331386 LDB: Average compute 0.011307 is 3.4% of average load 0.331386 LDB: TIME 5682.08 LOAD: AVG 0.331386 MAX 0.355543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5682.09 LOAD: AVG 0.331386 MAX 0.355543 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5682.09 LOAD: AVG 0.331386 MAX 0.349257 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5682.09 LDB: =============== DONE WITH MIGRATION ================ 5682.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 39307000 -91.6592 -260.322 427.639 -260.322 -40.7441 65.6066 427.639 65.6066 85.3167 GPRESSURE: 39307000 -99.7754 -183.483 592.747 -232.337 19.2821 42.1941 434.164 82.8028 79.6888 PRESSAVG: 39307000 -15.2731 -41.5589 -43.2775 -41.5589 37.1447 -0.863891 -43.2775 -0.863891 10.7888 GPRESSAVG: 39307000 -15.8583 -40.3596 -42.2687 -40.571 36.6167 -1.12587 -42.3521 -1.47155 12.5274 TIMING: 39307000 CPU: 5683.9, 0.00931304/step Wall: 5683.9, 0.00931303/step, 27.6623 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39307000 1937.2950 10437.9145 6891.6358 99.0995 -81564.4425 582.8479 0.0000 0.0000 24315.2596 -37300.3902 309.0015 -61615.6498 -37138.5541 308.9471 -15.6955 -0.2681 347842.1330 10.8868 11.0953 PRESSURE: 39307500 221.827 117.394 125.808 117.394 -336.988 -2.42797 125.808 -2.42797 -11.4559 GPRESSURE: 39307500 114.116 158.538 140.045 83.1572 -210.126 35.0469 171.539 -120.591 73.2811 PRESSAVG: 39307500 -38.9843 -50.7116 38.0751 -50.7116 10.6494 -16.2839 38.0751 -16.2839 23.4358 GPRESSAVG: 39307500 -42.1899 -48.5151 37.387 -49.9486 10.5565 -15.8031 36.9833 -15.1602 22.7509 TIMING: 39307500 CPU: 5688.53, 0.00924681/step Wall: 5688.53, 0.00924681/step, 27.4643 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39307500 1906.2916 10457.4654 6906.2037 98.1679 -81468.9046 541.3511 0.0000 0.0000 24242.9170 -37316.5080 308.0821 -61559.4249 -37140.0523 309.7814 -42.2054 -7.5763 349269.7687 -1.6330 -2.9608 PRESSURE: 39308000 -769.149 -481.265 -176.93 -481.265 -546.036 367.71 -176.93 367.71 -513.367 GPRESSURE: 39308000 -741.633 -482.372 -80.2401 -207.922 -397.898 175.009 -99.7637 396.75 -625.147 PRESSAVG: 39308000 -48.175 -6.30413 43.9048 -6.30413 57.8249 -37.8605 43.9048 -37.8605 26.7682 GPRESSAVG: 39308000 -45.6496 -5.52301 46.0847 -6.56624 59.1196 -39.4387 44.3761 -38.9708 26.2959 TIMING: 39308000 CPU: 5693.15, 0.0092588/step Wall: 5693.15, 0.0092588/step, 27.4986 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39308000 1932.3014 10355.3451 6903.8319 94.1101 -81379.3290 407.5609 0.0000 0.0000 24392.9466 -37293.2329 309.9887 -61686.1796 -37124.7295 309.0649 -609.5173 -588.2260 350228.7981 12.1393 13.2553 LDB: ============= START OF LOAD BALANCING ============== 5696.54 LDB: ============== END OF LOAD BALANCING =============== 5696.54 LDB: =============== DONE WITH MIGRATION ================ 5696.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5696.92 LDB: Largest compute 3380 load 0.042517 is 12.9% of average load 0.329134 LDB: Average compute 0.011252 is 3.4% of average load 0.329134 LDB: TIME 5696.92 LOAD: AVG 0.329134 MAX 0.362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5696.92 LOAD: AVG 0.329134 MAX 0.362 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5696.92 LOAD: AVG 0.329134 MAX 0.34665 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5696.93 LDB: =============== DONE WITH MIGRATION ================ 5696.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 39308500 -327.115 -325.06 -165.003 -325.06 -41.3961 91.566 -165.003 91.566 182.708 GPRESSURE: 39308500 -310.297 -216.865 -114.681 -300.019 -2.90549 264.071 -259.586 162.685 201.01 PRESSAVG: 39308500 24.0771 11.2263 17.2077 11.2263 -4.97917 -17.2062 17.2077 -17.2062 21.7206 GPRESSAVG: 39308500 22.2769 12.0226 17.7077 11.2649 -4.83113 -17.0788 19.1261 -16.044 22.4453 TIMING: 39308500 CPU: 5697.79, 0.00927949/step Wall: 5697.79, 0.00927949/step, 27.5588 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39308500 1908.3703 10368.1315 6913.9858 95.5852 -81542.1808 788.4144 0.0000 0.0000 24308.7981 -37158.8955 308.9194 -61467.6936 -36992.3177 309.3442 -61.9342 -37.3978 351547.2029 13.6062 13.2970 PRESSURE: 39309000 -339.086 86.2514 250.022 86.2514 -620.782 -110.068 250.022 -110.068 -418.458 GPRESSURE: 39309000 -336.254 24.5406 235.984 108.467 -443.282 -129.363 23.2467 -118.43 -542.432 PRESSAVG: 39309000 -47.3949 -3.49458 -17.135 -3.49458 28.9026 -14.5406 -17.135 -14.5406 14.5147 GPRESSAVG: 39309000 -46.2808 -3.91467 -17.4806 -1.88894 31.2611 -15.4883 -17.5768 -12.6271 14.3304 TIMING: 39309000 CPU: 5702.4, 0.00921163/step Wall: 5702.4, 0.00921163/step, 27.356 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39309000 1942.2554 10418.5147 6930.1267 84.0986 -81662.3763 785.4019 0.0000 0.0000 24579.9595 -36922.0195 312.3653 -61501.9791 -36744.1097 309.4844 -459.4420 -440.6559 351076.9104 -1.3259 -0.2298 PRESSURE: 39309500 237.347 -139.886 -56.3592 -139.886 -301.135 56.422 -56.3592 56.422 -213.857 GPRESSURE: 39309500 107.292 -275.457 -109.939 -180.453 -241.15 83.3669 53.6006 109.582 -64.7292 PRESSAVG: 39309500 -41.8291 -12.9903 0.23539 -12.9903 30.9864 -26.5487 0.23539 -26.5487 -7.13786 GPRESSAVG: 39309500 -41.5735 -12.7546 -0.53053 -15.3541 30.5006 -26.2707 -0.738825 -25.9431 -6.59487 TIMING: 39309500 CPU: 5707.08, 0.00935042/step Wall: 5707.08, 0.00935042/step, 27.7668 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39309500 1936.3238 10452.1340 6957.4544 87.5442 -81408.3702 542.2301 0.0000 0.0000 24484.8970 -36947.7867 311.1573 -61432.6837 -36771.4064 310.7741 -92.5479 -66.1960 350082.7552 -5.9935 -5.8893 LDB: ============= START OF LOAD BALANCING ============== 5711.4 LDB: ============== END OF LOAD BALANCING =============== 5711.4 LDB: =============== DONE WITH MIGRATION ================ 5711.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5711.78 LDB: Largest compute 1884 load 0.043208 is 13.1% of average load 0.329324 LDB: Average compute 0.011271 is 3.4% of average load 0.329324 LDB: TIME 5711.78 LOAD: AVG 0.329324 MAX 0.361696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5711.78 LOAD: AVG 0.329324 MAX 0.361696 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5711.79 LOAD: AVG 0.329324 MAX 0.346935 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5711.79 LDB: =============== DONE WITH MIGRATION ================ 5711.79 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39310000 WRITING COORDINATES TO RESTART FILE AT STEP 39310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39310000 -130.974 97.9124 167.173 97.9124 565.418 -144.888 167.173 -144.888 204.497 GPRESSURE: 39310000 -40.3849 30.7034 96.4663 65.7939 571.875 -96.6209 115.795 -86.6699 225.746 PRESSAVG: 39310000 -32.0195 -19.9856 2.57953 -19.9856 38.9665 46.4094 2.57953 46.4094 17.2417 GPRESSAVG: 39310000 -29.7599 -19.5424 1.2344 -17.6397 39.3902 47.1776 3.55867 48.9794 17.1759 TIMING: 39310000 CPU: 5711.76, 0.00937201/step Wall: 5711.76, 0.00937201/step, 27.8297 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39310000 1909.8362 10344.1988 6911.3023 103.3939 -81593.9774 768.9753 0.0000 0.0000 24377.4583 -37178.8126 309.7919 -61556.2709 -37002.3445 310.1984 212.9804 252.4122 349793.5311 8.0629 8.9354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39310000 PRESSURE: 39310500 -202.384 -217.576 124.36 -217.576 -301.064 -112.433 124.36 -112.433 296.498 GPRESSURE: 39310500 -250.282 -21.8623 29.0777 -184.606 -76.2453 -128 -88.9526 -4.50545 267.7 PRESSAVG: 39310500 -61.0043 -30.0178 25.9613 -30.0178 64.7401 61.3226 25.9613 61.3226 10.1086 GPRESSAVG: 39310500 -61.8805 -30.9597 24.6481 -30.5926 66.3449 63.0294 25.1178 59.5551 9.21922 TIMING: 39310500 CPU: 5716.42, 0.00932158/step Wall: 5716.42, 0.00932158/step, 27.6786 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39310500 1888.3165 10445.9267 6917.1741 92.7057 -81466.4718 633.8356 0.0000 0.0000 24420.4359 -37068.0773 310.3381 -61488.5132 -36881.7583 309.6116 -68.9835 -19.6090 349506.2167 4.6148 4.5612 PRESSURE: 39311000 -286.883 2.57717 357.491 2.57717 209.849 308.035 357.491 308.035 -201.224 GPRESSURE: 39311000 -356.703 104.36 341.188 116.477 225.878 304.335 455.101 254.482 -113.664 PRESSAVG: 39311000 -73.4359 -0.926405 -20.7344 -0.926405 28.0353 79.9878 -20.7344 79.9878 -11.4187 GPRESSAVG: 39311000 -74.4146 -0.351237 -19.6386 0.55349 27.9326 81.5246 -20.6818 81.4315 -10.0181 TIMING: 39311000 CPU: 5721.07, 0.009301/step Wall: 5721.07, 0.009301/step, 27.6162 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39311000 1888.7134 10354.3296 6982.8352 97.5070 -81204.1452 433.8876 0.0000 0.0000 24271.8661 -37175.0063 308.4500 -61446.8724 -36996.4267 309.5369 -92.7528 -81.4965 350031.1768 -18.9398 -18.8334 LDB: ============= START OF LOAD BALANCING ============== 5726.34 LDB: ============== END OF LOAD BALANCING =============== 5726.34 LDB: =============== DONE WITH MIGRATION ================ 5726.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5726.73 LDB: Largest compute 166 load 0.044215 is 13.5% of average load 0.328682 LDB: Average compute 0.011227 is 3.4% of average load 0.328682 LDB: TIME 5726.73 LOAD: AVG 0.328682 MAX 0.36497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5726.73 LOAD: AVG 0.328682 MAX 0.36497 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5726.74 LOAD: AVG 0.328682 MAX 0.346472 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5726.74 LDB: =============== DONE WITH MIGRATION ================ 5726.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 39311500 160.606 227.987 198.759 227.987 129.848 195.063 198.759 195.063 -752.615 GPRESSURE: 39311500 132.728 245.514 161.049 70.0234 48.9908 72.2421 176.944 275.04 -574.547 PRESSAVG: 39311500 -83.6126 40.5904 16.0568 40.5904 31.9876 -55.6994 16.0568 -55.6994 15.2018 GPRESSAVG: 39311500 -82.8556 41.4537 14.0992 38.9632 31.0774 -55.3626 13.3768 -56.3659 15.5085 TIMING: 39311500 CPU: 5725.76, 0.00937447/step Wall: 5725.76, 0.00937447/step, 27.8331 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39311500 1891.3354 10433.1473 6886.8671 83.7002 -81309.7061 654.6077 0.0000 0.0000 24300.7545 -37059.2940 308.8172 -61360.0484 -36884.1902 309.8559 -154.0539 -130.9429 350450.0330 -12.1411 -12.0899 PRESSURE: 39312000 -352.51 -40.7787 389.326 -40.7787 108.367 215.977 389.326 215.977 312.355 GPRESSURE: 39312000 -362.709 30.9025 403.067 100.242 248.524 194.137 337.429 216.697 266.821 PRESSAVG: 39312000 -32.4088 -11.3318 -5.98435 -11.3318 8.51188 29.5241 -5.98435 29.5241 -3.03053 GPRESSAVG: 39312000 -32.1027 -11.2232 -4.51243 -11.8254 9.90944 26.7753 -6.38909 28.2941 -3.81046 TIMING: 39312000 CPU: 5730.4, 0.00928746/step Wall: 5730.4, 0.00928746/step, 27.5734 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39312000 1858.4647 10403.3286 6964.2710 86.7164 -81326.7855 559.3656 0.0000 0.0000 24246.9797 -37207.6596 308.1338 -61454.6393 -37031.2804 309.1526 22.7372 50.8789 351288.2358 -8.9758 -8.6679 PRESSURE: 39312500 -404.94 -159.436 -212.128 -159.436 100.537 -297.083 -212.128 -297.083 86.7461 GPRESSURE: 39312500 -375.851 -69.2691 -221.837 -72.3957 40.8228 -550.523 -220.201 -162.56 179.079 PRESSAVG: 39312500 -34.9391 -21.3637 17.2726 -21.3637 57.7747 -49.8921 17.2726 -49.8921 -16.6412 GPRESSAVG: 39312500 -33.2303 -21.9005 15.2715 -21.5749 55.7092 -49.1251 16.261 -51.9238 -15.7236 TIMING: 39312500 CPU: 5735.06, 0.0093215/step Wall: 5735.06, 0.0093215/step, 27.6732 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39312500 1921.2307 10501.5429 6923.9498 82.0501 -81119.5222 320.5197 0.0000 0.0000 24480.7991 -36889.4300 311.1052 -61370.2290 -36716.5091 309.7254 -72.5523 -51.9831 350691.2475 2.0648 2.2518 LDB: ============= START OF LOAD BALANCING ============== 5741.26 LDB: ============== END OF LOAD BALANCING =============== 5741.26 LDB: =============== DONE WITH MIGRATION ================ 5741.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5741.63 LDB: Largest compute 3380 load 0.043467 is 13.2% of average load 0.329332 LDB: Average compute 0.011280 is 3.4% of average load 0.329332 LDB: TIME 5741.64 LOAD: AVG 0.329332 MAX 0.361114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5741.64 LOAD: AVG 0.329332 MAX 0.361114 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5741.64 LOAD: AVG 0.329332 MAX 0.34692 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5741.64 LDB: =============== DONE WITH MIGRATION ================ 5741.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 39313000 483.312 -285.331 160.653 -285.331 638.469 -275.906 160.653 -275.906 38.7912 GPRESSURE: 39313000 478.31 -209.947 36.9702 -67.6157 689.258 -237.407 101.1 -30.7523 3.36589 PRESSAVG: 39313000 26.9002 -7.23852 -21.496 -7.23852 13.4137 -40.656 -21.496 -40.656 -21.1189 GPRESSAVG: 39313000 26.3722 -6.18565 -19.7327 -6.07945 12.1356 -42.5147 -23.0697 -38.9073 -20.326 TIMING: 39313000 CPU: 5739.74, 0.00935328/step Wall: 5739.74, 0.00935328/step, 27.7662 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39313000 1938.9765 10380.2972 6929.3279 94.5999 -81322.7733 651.4390 0.0000 0.0000 24224.0906 -37104.0422 307.8429 -61328.1328 -36916.3655 309.5859 386.8573 390.3112 349689.4442 6.3983 6.0606 PRESSURE: 39313500 -296.22 325.864 523.552 325.864 824.469 -33.6474 523.552 -33.6474 230.215 GPRESSURE: 39313500 -148.375 309.497 445.367 370.596 876.186 -124.357 570.581 -221.24 92.5941 PRESSAVG: 39313500 -9.6596 -0.350616 15.3558 -0.350616 45.1479 62.6876 15.3558 62.6876 -23.1639 GPRESSAVG: 39313500 -10.9949 0.592006 16.2682 -0.830926 48.1404 59.1851 14.107 61.4462 -23.5646 TIMING: 39313500 CPU: 5744.42, 0.00935327/step Wall: 5744.42, 0.00935327/step, 27.7649 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39313500 1910.5964 10437.1835 6876.2631 92.9885 -81422.1514 633.8294 0.0000 0.0000 24350.4538 -37120.8367 309.4487 -61471.2904 -36944.3234 310.1170 252.8213 273.4681 350650.8903 4.1081 4.5270 PRESSURE: 39314000 -604.418 221.647 -263.614 221.647 648.329 -90.866 -263.614 -90.866 72.9795 GPRESSURE: 39314000 -447.833 117.197 -173.355 264.196 702.127 -128.061 -354.538 13.682 8.94484 PRESSAVG: 39314000 0.152483 17.8389 -20.2432 17.8389 50.4393 -40.8044 -20.2432 -40.8044 -11.3753 GPRESSAVG: 39314000 1.71087 15.329 -20.0204 17.9778 51.2944 -37.7493 -17.9532 -41.2853 -10.7743 TIMING: 39314000 CPU: 5749.08, 0.00932546/step Wall: 5749.08, 0.00932546/step, 27.6811 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39314000 1910.5618 10302.1666 6991.3348 93.7337 -81022.0044 406.1746 0.0000 0.0000 24440.1569 -36877.8760 310.5887 -61318.0329 -36685.9723 310.7543 38.9635 87.7461 349996.9550 13.0721 14.0770 PRESSURE: 39314500 -53.9348 264.926 -106.721 264.926 -31.0873 423.848 -106.721 423.848 -147.2 GPRESSURE: 39314500 19.9504 277.07 -202.65 200.349 56.3682 465.657 34.3974 232.533 -224.772 PRESSAVG: 39314500 0.962364 -12.4272 -11.1467 -12.4272 -2.40345 -3.56094 -11.1467 -3.56094 19.5743 GPRESSAVG: 39314500 1.30535 -12.7323 -10.6994 -11.0495 -2.46625 -4.08981 -10.898 -3.92881 19.8064 TIMING: 39314500 CPU: 5753.73, 0.00930335/step Wall: 5753.73, 0.00930335/step, 27.6142 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39314500 1911.5981 10426.1506 6917.5497 99.4591 -81472.1587 614.1017 0.0000 0.0000 24572.6583 -36930.6412 312.2725 -61503.2995 -36754.4271 310.8430 -77.4075 -49.4846 350106.2258 6.0444 6.2152 LDB: ============= START OF LOAD BALANCING ============== 5756.19 LDB: ============== END OF LOAD BALANCING =============== 5756.19 LDB: =============== DONE WITH MIGRATION ================ 5756.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5756.57 LDB: Largest compute 166 load 0.044469 is 13.5% of average load 0.328788 LDB: Average compute 0.011247 is 3.4% of average load 0.328788 LDB: TIME 5756.57 LOAD: AVG 0.328788 MAX 0.358572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5756.57 LOAD: AVG 0.328788 MAX 0.358572 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5756.57 LOAD: AVG 0.328788 MAX 0.346338 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5756.58 LDB: =============== DONE WITH MIGRATION ================ 5756.58 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39315000 WRITING COORDINATES TO RESTART FILE AT STEP 39315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39315000 235.499 -262.603 278.83 -262.603 285.313 -625.68 278.83 -625.68 247.116 GPRESSURE: 39315000 305.784 -238.912 325.61 -299.713 326.632 -531.194 369.787 -514.914 169.709 PRESSAVG: 39315000 -27.3202 37.6866 14.8208 37.6866 -34.6934 -0.16406 14.8208 -0.16406 12.2171 GPRESSAVG: 39315000 -26.3891 36.4775 16.7122 41.0132 -34.6059 -0.171874 15.214 0.452834 11.4109 TIMING: 39315000 CPU: 5758.37, 0.00928549/step Wall: 5758.37, 0.00928549/step, 27.5599 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39315000 1867.8045 10423.6552 6916.2872 95.4849 -81440.4501 723.4202 0.0000 0.0000 24407.4002 -37006.3980 310.1724 -61413.7981 -36830.2398 310.5237 255.9761 267.3750 349398.2701 -16.5988 -16.5280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39315000 PRESSURE: 39315500 -413.618 275.978 513.199 275.978 423.528 354.929 513.199 354.929 -0.917983 GPRESSURE: 39315500 -331.26 195.676 487.503 133.816 341.43 313.653 520.719 229.927 52.2863 PRESSAVG: 39315500 21.1566 8.66156 48.1187 8.66156 -46.8579 4.29202 48.1187 4.29202 -5.05545 GPRESSAVG: 39315500 20.4009 9.42361 47.5179 7.12133 -45.6424 3.32048 47.6315 3.53976 -5.05072 TIMING: 39315500 CPU: 5763, 0.00925391/step Wall: 5763, 0.0092539/step, 27.4648 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39315500 1953.3239 10395.4017 6914.8433 91.5323 -81361.0455 680.2300 0.0000 0.0000 24311.0850 -37014.6292 308.9484 -61325.7142 -36832.7588 310.4309 2.9972 20.8188 350881.4861 -10.2523 -10.0974 PRESSURE: 39316000 -269.153 -134.182 -92.3212 -134.182 207.165 -64.4872 -92.3212 -64.4872 702.784 GPRESSURE: 39316000 -235.591 -30.038 -150.974 -291.809 246.09 -12.6044 28.5302 -216.759 587.913 PRESSAVG: 39316000 23.1862 41.0203 -37.7771 41.0203 -3.70849 -0.360612 -37.7771 -0.360612 4.04579 GPRESSAVG: 39316000 23.6564 41.8837 -37.2492 40.7132 -2.54678 0.761608 -36.8779 -1.12392 5.20267 TIMING: 39316000 CPU: 5767.65, 0.00928799/step Wall: 5767.65, 0.009288/step, 27.5647 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39316000 1882.5744 10516.2700 6880.6787 98.0426 -81272.0310 435.8585 0.0000 0.0000 24422.8877 -37035.7190 310.3692 -61458.6066 -36850.8022 309.4641 213.5985 199.4708 349727.0268 7.8412 8.7708 LDB: ============= START OF LOAD BALANCING ============== 5771.04 LDB: ============== END OF LOAD BALANCING =============== 5771.04 LDB: =============== DONE WITH MIGRATION ================ 5771.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5771.42 LDB: Largest compute 1184 load 0.042759 is 13.0% of average load 0.330108 LDB: Average compute 0.011264 is 3.4% of average load 0.330108 LDB: TIME 5771.42 LOAD: AVG 0.330108 MAX 0.35954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5771.43 LOAD: AVG 0.330108 MAX 0.35954 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5771.43 LOAD: AVG 0.330108 MAX 0.347967 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5771.43 LDB: =============== DONE WITH MIGRATION ================ 5771.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 39316500 273.336 59.1947 47.0952 59.1947 293.801 394.443 47.0952 394.443 663.516 GPRESSURE: 39316500 282.316 -126.928 -72.7431 190.654 301.582 325.987 91.952 420.919 611.171 PRESSAVG: 39316500 -43.7015 -44.5134 -2.37282 -44.5134 -11.3676 5.51186 -2.37282 5.51186 -9.60005 GPRESSAVG: 39316500 -45.3941 -43.9103 -3.286 -44.6654 -10.8009 6.22752 -1.39895 4.99724 -9.43505 TIMING: 39316500 CPU: 5772.29, 0.00928066/step Wall: 5772.29, 0.00928066/step, 27.5416 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39316500 1834.4574 10516.3282 6942.2738 85.7618 -81738.6480 837.9666 0.0000 0.0000 24465.7363 -37056.1239 310.9138 -61521.8602 -36870.8224 310.0314 410.2177 398.3563 349070.4117 -21.5564 -21.8767 PRESSURE: 39317000 -543.224 29.6151 -384.373 29.6151 -102.049 116.863 -384.373 116.863 326.315 GPRESSURE: 39317000 -458.71 6.27102 -263.266 176.993 -113.188 74.2431 -276.935 220.43 321.408 PRESSAVG: 39317000 -9.95855 -66.0251 27.05 -66.0251 10.7869 -17.9273 27.05 -17.9273 36.3225 GPRESSAVG: 39317000 -9.53426 -65.9827 26.1039 -68.6412 10.7957 -19.475 28.5532 -16.421 35.7877 TIMING: 39317000 CPU: 5776.91, 0.00923956/step Wall: 5776.91, 0.00923956/step, 27.4184 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39317000 1933.0424 10348.3636 6911.9459 93.4771 -81094.6714 460.0042 0.0000 0.0000 24382.3789 -36965.4593 309.8544 -61347.8382 -36790.7099 309.8518 -106.3192 -83.4966 351004.3758 12.3836 12.3497 PRESSURE: 39317500 -420.814 -65.5388 -153.498 -65.5388 -520.687 -196.541 -153.498 -196.541 -444.955 GPRESSURE: 39317500 -415.885 -212.218 70.0772 -159.75 -489.524 -26.6685 -250.643 -272.914 -392.874 PRESSAVG: 39317500 -44.8724 -20.3142 31.0536 -20.3142 44.2219 -7.0723 31.0536 -7.0723 7.10221 GPRESSAVG: 39317500 -45.8639 -20.132 29.1804 -21.146 44.7189 -5.88971 30.723 -4.59513 7.77905 TIMING: 39317500 CPU: 5781.55, 0.00929566/step Wall: 5781.55, 0.00929566/step, 27.5836 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39317500 1929.2030 10457.5585 6934.5084 86.0651 -81338.9793 456.2669 0.0000 0.0000 24487.4191 -36987.9583 311.1893 -61475.3774 -36812.1516 311.0156 -462.1520 -432.7610 349856.3622 2.1506 2.2114 LDB: ============= START OF LOAD BALANCING ============== 5785.88 LDB: ============== END OF LOAD BALANCING =============== 5785.88 LDB: =============== DONE WITH MIGRATION ================ 5785.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5786.25 LDB: Largest compute 3320 load 0.041769 is 12.7% of average load 0.329041 LDB: Average compute 0.011281 is 3.4% of average load 0.329041 LDB: TIME 5786.25 LOAD: AVG 0.329041 MAX 0.361145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5786.26 LOAD: AVG 0.329041 MAX 0.361145 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5786.26 LOAD: AVG 0.329041 MAX 0.346814 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5786.26 LDB: =============== DONE WITH MIGRATION ================ 5786.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 39318000 526.095 177.288 -3.61401 177.288 172.512 372.903 -3.61401 372.903 114.376 GPRESSURE: 39318000 560.99 30.7157 -160.501 228.533 171.782 323.858 -0.990895 265.44 66.3169 PRESSAVG: 39318000 -4.56955 58.7672 15.7294 58.7672 -23.8316 -20.9897 15.7294 -20.9897 44.0073 GPRESSAVG: 39318000 -5.10132 58.3 14.7143 60.6528 -24.9401 -21.2052 17.0732 -23.0816 44.089 TIMING: 39318000 CPU: 5786.21, 0.00931676/step Wall: 5786.21, 0.00931676/step, 27.6449 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39318000 1846.3191 10424.1929 6944.8181 96.4299 -81406.3497 639.1501 0.0000 0.0000 24479.7718 -36975.6678 311.0921 -61455.4396 -36801.1381 310.3581 270.9942 266.3629 349927.6628 5.2020 4.6825 PRESSURE: 39318500 -317.861 -365.162 -360.017 -365.162 -157.584 -103.961 -360.017 -103.961 -261.283 GPRESSURE: 39318500 -213.66 -259.298 -200.4 -304.325 -141.662 -159.397 -163.274 -117.195 -342.429 PRESSAVG: 39318500 22.5935 -20.0362 -54.6695 -20.0362 -70.1885 43.0813 -54.6695 43.0813 -12.9884 GPRESSAVG: 39318500 22.7362 -19.2951 -54.1895 -21.1364 -70.549 42.5448 -53.82 41.1723 -13.277 TIMING: 39318500 CPU: 5790.85, 0.00927285/step Wall: 5790.85, 0.00927285/step, 27.5133 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39318500 1961.8626 10341.2598 6906.9444 85.9253 -81193.8675 489.1072 0.0000 0.0000 24610.4344 -36798.3338 312.7526 -61408.7682 -36617.6314 310.6323 -245.5760 -232.5836 350688.4312 -20.1945 -20.3633 PRESSURE: 39319000 194.205 -11.0697 32.3163 -11.0697 -154.912 -151.423 32.3163 -151.423 -555.516 GPRESSURE: 39319000 73.8383 23.3322 41.7544 -122.088 -193.083 -63.8308 187.643 -146.384 -343.152 PRESSAVG: 39319000 29.9784 15.724 -55.5351 15.724 14.3512 55.4164 -55.5351 55.4164 18.32 GPRESSAVG: 39319000 30.8627 14.3689 -54.5052 17.7694 15.2627 56.1352 -54.2347 53.8736 17.9764 TIMING: 39319000 CPU: 5795.49, 0.00927484/step Wall: 5795.49, 0.00927484/step, 27.5179 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39319000 1904.7830 10490.8985 6901.2957 103.9876 -81178.8827 447.4165 0.0000 0.0000 24576.6442 -36753.8572 312.3232 -61330.5014 -36576.6376 311.9620 -172.0740 -154.1321 349657.8436 20.8832 21.3673 LDB: ============= START OF LOAD BALANCING ============== 5800.76 LDB: ============== END OF LOAD BALANCING =============== 5800.76 LDB: =============== DONE WITH MIGRATION ================ 5800.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5801.14 LDB: Largest compute 166 load 0.043530 is 13.2% of average load 0.329852 LDB: Average compute 0.011272 is 3.4% of average load 0.329852 LDB: TIME 5801.14 LOAD: AVG 0.329852 MAX 0.36096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5801.14 LOAD: AVG 0.329852 MAX 0.36096 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5801.14 LOAD: AVG 0.329852 MAX 0.347635 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5801.15 LDB: =============== DONE WITH MIGRATION ================ 5801.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 39319500 -677.428 -211.845 -188.791 -211.845 -550.089 207.226 -188.791 207.226 -428.565 GPRESSURE: 39319500 -729.492 -137.11 -92.3325 -188.05 -373.593 28.9455 -201.616 202.297 -480.718 PRESSAVG: 39319500 24.9998 -53.8199 15.9154 -53.8199 -36.6938 -32.5695 15.9154 -32.5695 -12.8672 GPRESSAVG: 39319500 25.9614 -54.0603 16.1732 -52.3156 -37.6931 -34.3266 15.1226 -32.2343 -13.0497 TIMING: 39319500 CPU: 5800.18, 0.00939227/step Wall: 5800.18, 0.00939227/step, 27.865 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39319500 1932.3207 10322.4813 6927.6614 85.3498 -81220.7386 527.5989 0.0000 0.0000 24440.2060 -36985.1206 310.5893 -61425.3265 -36816.8215 311.1525 -552.0276 -527.9347 349411.1242 -8.1871 -8.2605 WRITING COORDINATES TO DCD FILE AT STEP 39320000 WRITING COORDINATES TO RESTART FILE AT STEP 39320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39320000 -213.813 280.534 364.915 280.534 -132.168 -54.584 364.915 -54.584 7.79681 GPRESSURE: 39320000 -113.468 162.991 331.918 134.569 -178.159 38.4127 143.106 197.518 4.76604 PRESSAVG: 39320000 24.1873 -16.468 18.6538 -16.468 35.3211 9.85118 18.6538 9.85118 -30.039 GPRESSAVG: 39320000 22.7709 -16.7566 21.9602 -18.2935 33.4688 12.0091 20.2317 9.44487 -27.8747 TIMING: 39320000 CPU: 5804.88, 0.00939085/step Wall: 5804.88, 0.00939085/step, 27.8595 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39320000 1931.5724 10502.1540 6866.1051 74.1997 -81641.3823 741.5184 0.0000 0.0000 24452.3422 -37073.4905 310.7435 -61525.8326 -36901.6441 310.4486 -112.7281 -95.6205 349541.0071 9.8231 9.4550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39320000 PRESSURE: 39320500 63.3611 77.9402 197.326 77.9402 -0.655896 36.3242 197.326 36.3242 -219.351 GPRESSURE: 39320500 -3.96032 224.017 159.36 -38.5808 99.0712 -168.963 90.809 -14.8929 -124.301 PRESSAVG: 39320500 -0.213329 -8.00052 8.23019 -8.00052 26.7697 -2.32407 8.23019 -2.32407 -17.5777 GPRESSAVG: 39320500 -0.368159 -7.662 8.4691 -7.33087 24.6069 -3.52325 7.66951 -3.1405 -15.9134 TIMING: 39320500 CPU: 5809.55, 0.00934029/step Wall: 5809.55, 0.00934029/step, 27.7082 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39320500 1888.6681 10575.3020 6949.3622 84.6371 -81450.4257 694.4195 0.0000 0.0000 24306.7444 -36951.2925 308.8933 -61258.0369 -36771.8195 310.7653 -52.2153 -9.7299 349643.4299 2.9929 2.7751 LDB: ============= START OF LOAD BALANCING ============== 5815.73 LDB: ============== END OF LOAD BALANCING =============== 5815.73 LDB: =============== DONE WITH MIGRATION ================ 5815.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5816.11 LDB: Largest compute 1972 load 0.041259 is 12.5% of average load 0.330098 LDB: Average compute 0.011265 is 3.4% of average load 0.330098 LDB: TIME 5816.11 LOAD: AVG 0.330098 MAX 0.355792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5816.11 LOAD: AVG 0.330098 MAX 0.355792 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5816.11 LOAD: AVG 0.330098 MAX 0.348034 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5816.12 LDB: =============== DONE WITH MIGRATION ================ 5816.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 39321000 95.9493 -206.672 -41.0347 -206.672 -143.251 279.285 -41.0347 279.285 -144.867 GPRESSURE: 39321000 79.5271 -176.812 -45.2376 -291.155 -156.782 157.262 184.712 286.202 -75.2479 PRESSAVG: 39321000 66.0318 8.39442 30.7402 8.39442 -19.541 5.17372 30.7402 5.17372 37.9157 GPRESSAVG: 39321000 64.5842 7.98761 30.5079 9.30679 -17.8058 4.55844 32.5308 7.00446 37.854 TIMING: 39321000 CPU: 5814.22, 0.0093361/step Wall: 5814.22, 0.0093361/step, 27.6945 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39321000 1947.2039 10409.9942 6934.7603 99.0200 -81033.0553 436.8601 0.0000 0.0000 24467.0007 -36738.2163 310.9298 -61205.2170 -36559.2176 311.2693 -64.0562 -50.8344 349130.0920 28.1355 28.2108 PRESSURE: 39321500 114.559 -206.956 -255.585 -206.956 702.78 -189.193 -255.585 -189.193 803.455 GPRESSURE: 39321500 201.279 -387.526 -292.093 -66.8952 664.549 -299.65 -231.289 -163.1 825.144 PRESSAVG: 39321500 -13.1372 -0.632102 -28.188 -0.632102 -25.3684 102.235 -28.188 102.235 19.3702 GPRESSAVG: 39321500 -11.4922 0.801307 -29.0216 -1.2492 -27.3032 101.432 -27.1447 102.9 19.2468 TIMING: 39321500 CPU: 5818.84, 0.00925196/step Wall: 5818.84, 0.00925195/step, 27.4436 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39321500 1890.4931 10405.1596 6892.9571 110.0891 -81473.0899 642.1870 0.0000 0.0000 24480.6578 -37051.5462 311.1034 -61532.2040 -36874.8188 310.2838 540.2646 563.6574 349304.7438 -6.3785 -6.5162 PRESSURE: 39322000 -132.622 -240.554 -223.44 -240.554 -591.717 -110.559 -223.44 -110.559 -576.664 GPRESSURE: 39322000 -170.683 -27.3187 -197.439 -181.158 -533.67 -121.975 -333.742 -125.53 -589.558 PRESSAVG: 39322000 -15.7214 -58.2418 -58.4168 -58.2418 36.3721 47.8492 -58.4168 47.8492 -8.77302 GPRESSAVG: 39322000 -16.857 -58.5541 -56.888 -60.696 35.8827 49.1466 -60.293 48.8773 -9.73796 TIMING: 39322000 CPU: 5823.47, 0.00926329/step Wall: 5823.47, 0.00926329/step, 27.476 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39322000 1932.0797 10425.0620 6875.8686 84.0706 -81352.6185 453.2595 0.0000 0.0000 24512.8899 -37069.3882 311.5130 -61582.2781 -36894.5232 310.2313 -433.6675 -431.3037 350357.9700 3.9592 3.0959 PRESSURE: 39322500 -384.37 182.79 -55.6861 182.79 -406.84 -123.131 -55.6861 -123.131 -336.721 GPRESSURE: 39322500 -299.413 317.41 75.0866 388.601 -331.747 -103.273 23.8505 -96.5797 -428.55 PRESSAVG: 39322500 17.2028 21.2136 -54.3754 21.2136 29.422 25.835 -54.3754 25.835 4.5882 GPRESSAVG: 39322500 17.1852 20.6974 -54.1598 22.1524 29.921 26.7399 -54.8046 26.2092 5.12017 TIMING: 39322500 CPU: 5828.11, 0.00927676/step Wall: 5828.11, 0.00927676/step, 27.5146 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39322500 1910.3600 10464.4783 6937.2436 94.1887 -81273.3087 345.3983 0.0000 0.0000 24581.3562 -36940.2837 312.3831 -61521.6399 -36759.2737 310.8432 -375.9769 -353.2366 349634.3120 17.0710 17.4088 LDB: ============= START OF LOAD BALANCING ============== 5830.58 LDB: ============== END OF LOAD BALANCING =============== 5830.58 LDB: =============== DONE WITH MIGRATION ================ 5830.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5830.95 LDB: Largest compute 656 load 0.042588 is 12.9% of average load 0.329642 LDB: Average compute 0.011260 is 3.4% of average load 0.329642 LDB: TIME 5830.95 LOAD: AVG 0.329642 MAX 0.359303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5830.95 LOAD: AVG 0.329642 MAX 0.359303 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5830.96 LOAD: AVG 0.329642 MAX 0.347354 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5830.96 LDB: =============== DONE WITH MIGRATION ================ 5830.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 39323000 -166.224 157.538 210.189 157.538 272.328 -258.232 210.189 -258.232 -544.978 GPRESSURE: 39323000 -251.997 178.802 155.746 261.04 276.022 -166.413 170.269 -178.405 -398.377 PRESSAVG: 39323000 16.6356 89.457 37.1739 89.457 -36.6378 45.7944 37.1739 45.7944 -11.286 GPRESSAVG: 39323000 14.5766 92.0524 36.6587 89.8678 -34.4947 47.2925 37.6659 46.6289 -11.4253 TIMING: 39323000 CPU: 5832.76, 0.00930547/step Wall: 5832.76, 0.00930547/step, 27.5985 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39323000 1958.0837 10413.8880 6897.5521 94.5761 -81385.8043 569.5730 0.0000 0.0000 24332.6221 -37119.5093 309.2221 -61452.1314 -36940.6292 310.3117 -146.2913 -124.7840 350514.9112 -10.4294 -10.4478 PRESSURE: 39323500 68.2293 1.98121 -209.87 1.98121 -502.298 253.285 -209.87 253.285 -248.342 GPRESSURE: 39323500 -1.55115 -59.0278 -136.4 -13.3479 -527.636 149.442 -136.767 298.303 -68.5152 PRESSAVG: 39323500 -12.0451 80.4813 38.9676 80.4813 47.5773 53.3657 38.9676 53.3657 -19.0914 GPRESSAVG: 39323500 -9.35089 81.1935 39.5081 82.2312 46.318 52.3703 39.0186 52.1779 -18.4736 TIMING: 39323500 CPU: 5837.46, 0.0093892/step Wall: 5837.46, 0.0093892/step, 27.8455 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39323500 1907.5549 10641.0410 6904.1897 75.7747 -81371.7724 431.9021 0.0000 0.0000 24426.4091 -36984.9010 310.4140 -61411.3100 -36810.4523 310.6111 -227.4702 -199.2340 348713.7560 5.4803 6.1645 PRESSURE: 39324000 36.6441 79.075 -83.4618 79.075 513.158 -23.6232 -83.4618 -23.6232 -258.206 GPRESSURE: 39324000 38.227 -19.3313 -225.892 27.6636 619.414 -34.0972 -125.272 -32.6188 -305.893 PRESSAVG: 39324000 50.8569 -48.357 9.79467 -48.357 -28.2552 50.2125 9.79467 50.2125 3.70955 GPRESSAVG: 39324000 51.4932 -49.3988 7.73897 -50.9744 -28.9963 52.3941 9.88799 50.4276 3.139 TIMING: 39324000 CPU: 5842.11, 0.00930867/step Wall: 5842.11, 0.00930867/step, 27.6054 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39324000 1948.6677 10525.0977 6889.2957 88.4321 -81260.1861 409.1343 0.0000 0.0000 24412.4499 -36987.1088 310.2366 -61399.5587 -36819.6277 311.8904 97.1986 117.2494 348523.2113 8.7704 8.5453 LDB: ============= START OF LOAD BALANCING ============== 5845.51 LDB: ============== END OF LOAD BALANCING =============== 5845.51 LDB: =============== DONE WITH MIGRATION ================ 5845.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5845.89 LDB: Largest compute 166 load 0.042784 is 12.9% of average load 0.330465 LDB: Average compute 0.011289 is 3.4% of average load 0.330465 LDB: TIME 5845.89 LOAD: AVG 0.330465 MAX 0.363924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5845.89 LOAD: AVG 0.330465 MAX 0.363924 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5845.9 LOAD: AVG 0.330465 MAX 0.347991 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5845.9 LDB: =============== DONE WITH MIGRATION ================ 5845.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39324500 216.597 302.495 86.9433 302.495 642.29 93.0459 86.9433 93.0459 170.603 GPRESSURE: 39324500 228.796 98.8149 -59.3292 196.287 622.493 151.801 -25.1384 27.1398 134.184 PRESSAVG: 39324500 46.3642 -9.7251 -5.26128 -9.7251 -77.5007 85.1218 -5.26128 85.1218 -12.3872 GPRESSAVG: 39324500 45.3948 -11.2277 -5.61564 -7.0862 -75.2019 84.0409 -3.64377 84.9419 -12.0456 TIMING: 39324500 CPU: 5846.78, 0.00932735/step Wall: 5846.78, 0.00932735/step, 27.6595 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39324500 1894.1068 10302.8039 6926.0779 93.1120 -81599.2952 643.9370 0.0000 0.0000 24477.8786 -37261.3791 311.0681 -61739.2577 -37076.7252 309.9607 343.1631 328.4910 350323.6764 -14.5079 -13.9509 WRITING COORDINATES TO DCD FILE AT STEP 39325000 WRITING COORDINATES TO RESTART FILE AT STEP 39325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39325000 418.332 -125.786 -145.975 -125.786 -124.754 -49.0652 -145.975 -49.0652 112.719 GPRESSURE: 39325000 391.866 -112.802 -279.753 -313.91 31.1568 88.7897 -36.824 -96.1768 37.8174 PRESSAVG: 39325000 -22.9375 -28.9553 8.15961 -28.9553 30.7475 51.9763 8.15961 51.9763 12.7515 GPRESSAVG: 39325000 -22.9567 -28.4104 7.74214 -29.2319 28.8971 52.2907 8.28559 51.4368 12.9322 TIMING: 39325000 CPU: 5851.44, 0.00932346/step Wall: 5851.44, 0.00932346/step, 27.6467 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39325000 1901.7136 10606.2675 6912.6170 99.2232 -81408.6089 537.0182 0.0000 0.0000 24309.7906 -37041.9789 308.9320 -61351.7695 -36868.5965 309.9246 135.4325 153.6135 348278.4528 6.8538 6.2909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39325000 PRESSURE: 39325500 181.796 -175.773 507.231 -175.773 512.623 -286.34 507.231 -286.34 251.05 GPRESSURE: 39325500 104.389 -113.279 572.118 -385.055 561.004 -316.861 386.684 -209.162 392.308 PRESSAVG: 39325500 45.091 -14.2457 8.90209 -14.2457 -2.06503 3.56362 8.90209 3.56362 -21.137 GPRESSAVG: 39325500 46.7616 -13.3081 9.31115 -11.9392 -0.579012 1.84976 8.0035 3.29769 -21.3587 TIMING: 39325500 CPU: 5856.14, 0.00939337/step Wall: 5856.14, 0.00939337/step, 27.8526 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39325500 1904.9076 10302.4824 6922.9358 80.2733 -81702.3455 743.4917 0.0000 0.0000 24335.9297 -37412.3250 309.2642 -61748.2548 -37227.2169 309.5495 315.1561 352.5670 348424.3886 7.2963 8.2746 LDB: ============= START OF LOAD BALANCING ============== 5860.49 LDB: ============== END OF LOAD BALANCING =============== 5860.49 LDB: =============== DONE WITH MIGRATION ================ 5860.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5860.87 LDB: Largest compute 3319 load 0.041795 is 12.7% of average load 0.329052 LDB: Average compute 0.011236 is 3.4% of average load 0.329052 LDB: TIME 5860.88 LOAD: AVG 0.329052 MAX 0.357193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5860.88 LOAD: AVG 0.329052 MAX 0.357193 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5860.88 LOAD: AVG 0.329052 MAX 0.346752 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5860.88 LDB: =============== DONE WITH MIGRATION ================ 5860.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 39326000 -291.563 -72.9417 -109.961 -72.9417 -736.668 238.319 -109.961 238.319 -487.748 GPRESSURE: 39326000 -300.105 -29.8713 -213.593 -253.86 -718.01 309.863 181.655 180.174 -418.062 PRESSAVG: 39326000 -41.8236 -32.3095 6.48923 -32.3095 13.8421 3.88612 6.48923 3.88612 -21.9109 GPRESSAVG: 39326000 -40.998 -31.3206 7.17766 -33.7388 13.2643 2.96454 7.68377 2.68939 -22.9996 TIMING: 39326000 CPU: 5860.85, 0.00942795/step Wall: 5860.85, 0.00942795/step, 27.9539 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39326000 1860.8199 10527.8960 6916.0522 91.6922 -81156.9656 301.6416 0.0000 0.0000 24433.8282 -37025.0354 310.5083 -61458.8636 -36848.5526 309.5668 -505.3263 -478.7255 351662.4209 -16.6308 -16.9111 PRESSURE: 39326500 -99.6943 347.76 99.9541 347.76 92.8072 -89.2923 99.9541 -89.2923 -567.243 GPRESSURE: 39326500 -130.252 414.673 -2.9328 158.28 80.5003 -27.1617 295.842 -297.609 -520.333 PRESSAVG: 39326500 -50.8737 -25.1779 -5.8755 -25.1779 67.9964 36.4643 -5.8755 36.4643 -9.16766 GPRESSAVG: 39326500 -48.5323 -24.6264 -5.37825 -25.268 68.252 37.9289 -7.10701 35.3378 -9.31564 TIMING: 39326500 CPU: 5865.53, 0.00936926/step Wall: 5865.53, 0.00936925/step, 27.7785 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39326500 1903.9557 10636.3008 6896.8140 90.7297 -81348.2094 563.6382 0.0000 0.0000 24520.2370 -36736.5338 311.6064 -61256.7709 -36545.0389 310.9128 -191.3767 -190.0284 349723.0865 2.6517 3.4680 PRESSURE: 39327000 -23.1472 -21.7179 -452.161 -21.7179 142.053 74.1952 -452.161 74.1952 -287.383 GPRESSURE: 39327000 4.18081 -174.529 -477.922 -303.782 172.499 -16.2533 -492.293 153.055 -229.995 PRESSAVG: 39327000 -35.9987 -45.4629 16.1073 -45.4629 48.0762 32.2387 16.1073 32.2387 -7.74419 GPRESSAVG: 39327000 -37.1853 -46.3913 16.0985 -42.1484 48.3078 31.9374 14.4012 31.5397 -7.00342 TIMING: 39327000 CPU: 5870.22, 0.00936778/step Wall: 5870.22, 0.00936778/step, 27.7729 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39327000 1855.2432 10412.7780 6926.3598 79.8361 -81267.5107 633.1034 0.0000 0.0000 24383.5150 -36976.6751 309.8689 -61360.1901 -36793.6953 310.9647 -56.1589 -17.7720 351219.7683 1.4445 1.3730 LDB: ============= START OF LOAD BALANCING ============== 5875.5 LDB: ============== END OF LOAD BALANCING =============== 5875.5 LDB: =============== DONE WITH MIGRATION ================ 5875.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5875.88 LDB: Largest compute 3020 load 0.039660 is 12.0% of average load 0.329719 LDB: Average compute 0.011285 is 3.4% of average load 0.329719 LDB: TIME 5875.88 LOAD: AVG 0.329719 MAX 0.36055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5875.88 LOAD: AVG 0.329719 MAX 0.36055 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5875.89 LOAD: AVG 0.329719 MAX 0.34616 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5875.89 LDB: =============== DONE WITH MIGRATION ================ 5875.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39327500 222.249 -125.015 168.542 -125.015 311.184 247.389 168.542 247.389 321.387 GPRESSURE: 39327500 214.851 -97.3387 207.813 42.8134 358.083 139.313 111.946 21.2317 336.704 PRESSAVG: 39327500 -67.2161 -8.89184 19.381 -8.89184 42.5618 -7.10929 19.381 -7.10929 3.59909 GPRESSAVG: 39327500 -65.7945 -7.4711 20.9569 -10.1364 42.4153 -7.00285 19.8351 -6.9164 2.95608 TIMING: 39327500 CPU: 5874.91, 0.00937947/step Wall: 5874.91, 0.00937947/step, 27.8062 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39327500 1929.7639 10319.9967 6890.3912 86.2552 -81305.2782 586.7739 0.0000 0.0000 24340.6666 -37151.4307 309.3244 -61492.0973 -36974.5861 310.1190 284.9402 303.2128 349782.3607 -7.0184 -6.8077 PRESSURE: 39328000 324.794 -142.555 431.021 -142.555 458.543 65.2514 431.021 65.2514 -124.987 GPRESSURE: 39328000 439.187 -162.507 358.329 -64.1837 375.988 78.4697 287.515 304.266 -125.786 PRESSAVG: 39328000 -40.2878 17.6748 -40.4772 17.6748 56.8643 37.6081 -40.4772 37.6081 -40.7283 GPRESSAVG: 39328000 -39.4419 18.2454 -39.463 17.5724 55.4428 38.1128 -40.3432 37.7867 -38.7885 TIMING: 39328000 CPU: 5879.55, 0.00928368/step Wall: 5879.55, 0.00928368/step, 27.521 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39328000 1865.7387 10382.3350 6951.3354 90.9005 -81621.7706 746.1093 0.0000 0.0000 24380.2376 -37205.1142 309.8272 -61585.3518 -37032.4967 309.6089 219.4502 229.7962 350815.0672 -8.0506 -7.5959 PRESSURE: 39328500 -579.572 -87.7333 408.039 -87.7333 278.258 10.7968 408.039 10.7968 -360.131 GPRESSURE: 39328500 -605.109 -169.733 394.685 52.2394 348.1 41.5456 402.097 -78.5014 -397.558 PRESSAVG: 39328500 -99.8493 8.50468 -51.9589 8.50468 31.513 15.8901 -51.9589 15.8901 -29.1061 GPRESSAVG: 39328500 -99.3073 7.03777 -53.2309 8.18165 32.5484 14.5 -51.2444 14.7557 -28.9296 TIMING: 39328500 CPU: 5884.2, 0.0092996/step Wall: 5884.2, 0.0092996/step, 27.5668 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39328500 1824.6304 10429.9838 6991.2478 78.5389 -81238.1642 428.8921 0.0000 0.0000 24187.6660 -37297.2053 307.3800 -61484.8712 -37125.7972 309.3251 -220.4818 -218.1890 350907.4497 -32.4808 -31.8962 LDB: ============= START OF LOAD BALANCING ============== 5890.37 LDB: ============== END OF LOAD BALANCING =============== 5890.37 LDB: =============== DONE WITH MIGRATION ================ 5890.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5890.75 LDB: Largest compute 3020 load 0.046120 is 14.0% of average load 0.330182 LDB: Average compute 0.011273 is 3.4% of average load 0.330182 LDB: TIME 5890.75 LOAD: AVG 0.330182 MAX 0.35519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5890.76 LOAD: AVG 0.330182 MAX 0.35519 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5890.76 LOAD: AVG 0.330182 MAX 0.347844 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5890.76 LDB: =============== DONE WITH MIGRATION ================ 5890.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39329000 -296.981 -71.0849 -95.8275 -71.0849 339.076 -353.362 -95.8275 -353.362 182.448 GPRESSURE: 39329000 -314.298 -99.4863 -75.8733 -134.757 351.452 -344.921 -232.704 -349.168 282.679 PRESSAVG: 39329000 0.0607842 53.7721 -10.3492 53.7721 49.6447 -20.2822 -10.3492 -20.2822 19.0073 GPRESSAVG: 39329000 -0.193914 54.5162 -10.5092 54.1902 48.1764 -19.9099 -11.4198 -19.7729 20.0655 TIMING: 39329000 CPU: 5888.86, 0.00932682/step Wall: 5888.86, 0.00932682/step, 27.6462 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39329000 1903.2967 10500.5853 6894.9563 88.7979 -81555.4637 486.6245 0.0000 0.0000 24403.6789 -37277.5240 310.1251 -61681.2029 -37105.3725 308.9279 74.8475 106.6109 349037.9949 22.9043 22.6827 PRESSURE: 39329500 -216.471 523.694 244.196 523.694 -87.5389 86.2437 244.196 86.2437 -281.396 GPRESSURE: 39329500 -179.545 425.672 287.009 514.426 -67.9505 223.642 86.5182 209.623 -317.794 PRESSAVG: 39329500 -23.1686 -4.9947 -33.2838 -4.9947 -22.2538 -57.8564 -33.2838 -57.8564 1.41541 GPRESSAVG: 39329500 -21.5406 -4.99759 -32.1336 -6.05574 -23.5914 -60.009 -32.9783 -57.8176 -0.306558 TIMING: 39329500 CPU: 5893.5, 0.00926612/step Wall: 5893.5, 0.00926612/step, 27.465 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39329500 1927.0614 10430.7862 6910.0590 95.2676 -81444.1991 477.5942 0.0000 0.0000 24364.7029 -37238.7279 309.6298 -61603.4308 -37060.8894 308.8333 -195.1351 -188.4299 348663.8950 -14.6690 -15.1462 WRITING COORDINATES TO DCD FILE AT STEP 39330000 WRITING COORDINATES TO RESTART FILE AT STEP 39330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39330000 255.976 -10.6931 82.398 -10.6931 494.744 -249.641 82.398 -249.641 876.089 GPRESSURE: 39330000 313.028 -134.448 48.7703 113.11 693.41 -204.925 261.319 -201.223 617.792 PRESSAVG: 39330000 -0.605273 39.7823 -11.6404 39.7823 19.3778 -32.7348 -11.6404 -32.7348 0.834368 GPRESSAVG: 39330000 -2.19663 40.5651 -11.728 41.7862 18.8862 -32.0543 -11.3688 -33.4642 1.55187 TIMING: 39330000 CPU: 5898.2, 0.00940888/step Wall: 5898.2, 0.00940888/step, 27.8869 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39330000 1896.8338 10476.3580 6911.4159 94.5438 -81653.0013 679.7135 0.0000 0.0000 24535.6933 -37058.4430 311.8028 -61594.1363 -36881.6989 310.6621 542.2696 541.4101 348923.0582 6.5356 6.0805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39330000 PRESSURE: 39330500 -364.128 192.674 -145.675 192.674 73.8694 20.3964 -145.675 20.3964 -114.569 GPRESSURE: 39330500 -270.389 183.332 -119.129 216.544 6.10358 18.7236 -105.746 -14.1244 -106.05 PRESSAVG: 39330500 -14.0418 53.8786 -6.39747 53.8786 39.676 -40.5797 -6.39747 -40.5797 4.7251 GPRESSAVG: 39330500 -13.6278 54.6935 -5.82586 52.5127 41.5752 -41.8102 -7.10769 -39.9212 3.991 TIMING: 39330500 CPU: 5902.85, 0.00930892/step Wall: 5902.85, 0.00930892/step, 27.5893 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39330500 1894.3975 10462.0898 6880.8089 78.9280 -81524.6419 533.9599 0.0000 0.0000 24273.0227 -37401.4351 308.4647 -61674.4578 -37217.1167 309.3842 -134.9426 -123.4451 349968.7320 10.1198 10.6462 LDB: ============= START OF LOAD BALANCING ============== 5905.32 LDB: ============== END OF LOAD BALANCING =============== 5905.32 LDB: =============== DONE WITH MIGRATION ================ 5905.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5905.69 LDB: Largest compute 3084 load 0.042940 is 13.0% of average load 0.329309 LDB: Average compute 0.011278 is 3.4% of average load 0.329309 LDB: TIME 5905.69 LOAD: AVG 0.329309 MAX 0.358901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5905.7 LOAD: AVG 0.329309 MAX 0.358901 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5905.7 LOAD: AVG 0.329309 MAX 0.346992 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5905.7 LDB: =============== DONE WITH MIGRATION ================ 5905.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39331000 -431.547 -46.792 -134.302 -46.792 0.163607 -350.205 -134.302 -350.205 108.709 GPRESSURE: 39331000 -395.695 -16.7307 -76.176 5.11063 69.36 -300.277 -127.017 -285.2 80.5969 PRESSAVG: 39331000 -13.7984 51.9427 -35.1246 51.9427 29.4151 -31.7464 -35.1246 -31.7464 -35.9772 GPRESSAVG: 39331000 -12.3082 54.155 -36.6245 52.1659 27.2357 -32.645 -35.7248 -34.2419 -35.1217 TIMING: 39331000 CPU: 5907.52, 0.00934012/step Wall: 5907.52, 0.00934012/step, 27.6805 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39331000 1909.7135 10529.3908 6927.0310 92.9295 -81441.6560 584.8438 0.0000 0.0000 24337.1534 -37060.5941 309.2797 -61397.7475 -36885.9697 309.6364 -107.5581 -81.9126 349525.3652 -6.7868 -6.7314 PRESSURE: 39331500 -88.6816 -389.309 -185.224 -389.309 -212.671 -251.773 -185.224 -251.773 29.0082 GPRESSURE: 39331500 -7.9645 -640.91 -237.452 -270.741 -225.919 -186.34 -227.868 -350.68 -36.0054 PRESSAVG: 39331500 -19.467 22.6527 0.0366947 22.6527 9.26732 7.23181 0.0366947 7.23181 -20.6464 GPRESSAVG: 39331500 -18.5535 22.5505 -1.58305 22.2633 6.67315 8.33027 -2.25726 8.19885 -22.4415 TIMING: 39331500 CPU: 5912.19, 0.00934027/step Wall: 5912.19, 0.00934027/step, 27.6796 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39331500 1953.7445 10472.9236 6953.3816 84.7357 -81462.2470 603.5293 0.0000 0.0000 24493.1600 -36900.7724 311.2623 -61393.9324 -36719.6616 310.2634 -90.7815 -89.9628 350041.9578 -10.2820 -11.4406 PRESSURE: 39332000 -78.6443 36.3906 -53.914 36.3906 376.755 -267.32 -53.914 -267.32 258.755 GPRESSURE: 39332000 -33.6625 158.119 -140.2 30.3908 398.772 -211.414 -9.81601 -411.45 284.181 PRESSAVG: 39332000 -8.05272 -36.5948 -25.3682 -36.5948 10.7505 -77.771 -25.3682 -77.771 2.06402 GPRESSAVG: 39332000 -7.89241 -36.7793 -25.7361 -38.3693 9.36513 -78.6377 -25.0407 -76.2947 3.31203 TIMING: 39332000 CPU: 5916.85, 0.00931789/step Wall: 5916.85, 0.00931789/step, 27.612 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39332000 1948.0587 10374.2130 6918.9063 98.6017 -81270.0688 459.3042 0.0000 0.0000 24229.8448 -37241.1402 307.9160 -61470.9850 -37069.8572 309.4880 185.6219 216.4304 349796.7369 1.5873 1.5949 LDB: ============= START OF LOAD BALANCING ============== 5920.25 LDB: ============== END OF LOAD BALANCING =============== 5920.25 LDB: =============== DONE WITH MIGRATION ================ 5920.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5920.63 LDB: Largest compute 1074 load 0.042440 is 12.9% of average load 0.329976 LDB: Average compute 0.011268 is 3.4% of average load 0.329976 LDB: TIME 5920.63 LOAD: AVG 0.329976 MAX 0.351936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5920.64 LOAD: AVG 0.329976 MAX 0.351936 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5920.64 LOAD: AVG 0.329976 MAX 0.347523 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5920.64 LDB: =============== DONE WITH MIGRATION ================ 5920.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 39332500 -678.981 -86.7698 -274.962 -86.7698 -706.355 112.208 -274.962 112.208 -119.467 GPRESSURE: 39332500 -728.071 -93.3229 -362.081 -126.846 -528.032 146.545 47.8051 164.142 -175.012 PRESSAVG: 39332500 -69.8131 -49.2364 21.2444 -49.2364 19.5496 -37.0341 21.2444 -37.0341 -3.95002 GPRESSAVG: 39332500 -68.9368 -48.773 21.3417 -50.2461 21.648 -35.7502 21.0063 -38.6747 -4.42052 TIMING: 39332500 CPU: 5921.55, 0.00938267/step Wall: 5921.55, 0.00938267/step, 27.8027 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39332500 1842.6589 10409.7105 6884.6726 87.0175 -81188.1032 269.0208 0.0000 0.0000 24352.2167 -37342.8062 309.4711 -61695.0229 -37160.7926 309.4895 -501.6010 -477.0385 350276.9058 -18.0712 -17.2364 PRESSURE: 39333000 94.8372 135.384 -178.672 135.384 -487.182 -70.287 -178.672 -70.287 -250.544 GPRESSURE: 39333000 23.7424 133.531 -160.732 96.1571 -439.944 38.7276 -154.777 28.061 -179.521 PRESSAVG: 39333000 1.12479 22.5469 -6.39068 22.5469 11.2016 19.2186 -6.39068 19.2186 -2.22298 GPRESSAVG: 39333000 0.00743402 21.0435 -7.72969 23.2429 11.224 19.6855 -6.5817 16.145 -1.68346 TIMING: 39333000 CPU: 5926.25, 0.00940603/step Wall: 5926.25, 0.00940603/step, 27.8706 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39333000 1862.0345 10404.8554 6891.1850 77.0635 -81303.2219 459.2882 0.0000 0.0000 24409.7149 -37199.0804 310.2018 -61608.7953 -37019.0588 309.4117 -214.2964 -198.5740 350278.1887 3.3678 3.1827 PRESSURE: 39333500 -86.0688 -193.13 -71.7546 -193.13 -87.0745 278.148 -71.7546 278.148 106.801 GPRESSURE: 39333500 -36.7467 -111.086 -83.8913 -105.302 -45.0896 252.83 -157.818 403.222 43.6908 PRESSAVG: 39333500 15.2638 1.72067 -72.5615 1.72067 17.9423 -1.97245 -72.5615 -1.97245 14.1328 GPRESSAVG: 39333500 15.3311 2.31104 -71.9883 3.28964 17.1887 -4.26463 -73.1481 0.398415 14.6566 TIMING: 39333500 CPU: 5930.96, 0.00943086/step Wall: 5930.96, 0.00943086/step, 27.9428 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39333500 1911.0984 10357.8857 6893.5858 94.7839 -81351.1255 509.3805 0.0000 0.0000 24212.3939 -37371.9973 307.6943 -61584.3912 -37201.9676 309.0939 -22.1141 -12.7152 349447.6077 15.7796 15.7254 LDB: ============= START OF LOAD BALANCING ============== 5935.28 LDB: ============== END OF LOAD BALANCING =============== 5935.28 LDB: =============== DONE WITH MIGRATION ================ 5935.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5935.66 LDB: Largest compute 1884 load 0.039673 is 12.0% of average load 0.329431 LDB: Average compute 0.011246 is 3.4% of average load 0.329431 LDB: TIME 5935.66 LOAD: AVG 0.329431 MAX 0.356614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5935.66 LOAD: AVG 0.329431 MAX 0.356614 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5935.66 LOAD: AVG 0.329431 MAX 0.347341 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5935.67 LDB: =============== DONE WITH MIGRATION ================ 5935.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 39334000 87.4215 53.211 226.804 53.211 -318.051 -24.865 226.804 -24.865 68.5673 GPRESSURE: 39334000 76.8623 201.018 167.587 55.3499 -303.37 -28.6346 241.267 -15.5429 159.119 PRESSAVG: 39334000 27.2888 -8.5771 9.10129 -8.5771 -2.17998 -27.7074 9.10129 -27.7074 -4.6636 GPRESSAVG: 39334000 28.6044 -8.17422 8.41238 -8.38884 -1.23365 -28.0004 9.07876 -29.3374 -4.99941 TIMING: 39334000 CPU: 5935.62, 0.00931629/step Wall: 5935.62, 0.00931629/step, 27.6021 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39334000 1873.6103 10551.3119 6897.1806 80.5467 -81572.6173 692.1515 0.0000 0.0000 24395.5334 -37082.2829 310.0216 -61477.8163 -36909.4469 309.4825 -54.0208 -22.4628 351164.0311 6.8151 7.4571 PRESSURE: 39334500 813.916 55.3792 102.262 55.3792 175.994 -21.955 102.262 -21.955 325.136 GPRESSURE: 39334500 836.346 -125.897 189.335 118.401 242.792 -221.28 197.009 118.26 372.768 PRESSAVG: 39334500 -13.6007 -23.6652 24.2452 -23.6652 12.4408 -30.0973 24.2452 -30.0973 15.7168 GPRESSAVG: 39334500 -13.6837 -23.5921 24.8448 -23.4721 12.147 -29.8156 23.9948 -28.7392 16.9221 TIMING: 39334500 CPU: 5940.28, 0.0093184/step Wall: 5940.28, 0.0093184/step, 27.6071 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39334500 1904.9702 10367.5621 6946.8988 99.1486 -81419.0481 681.5845 0.0000 0.0000 24523.4092 -36895.4747 311.6467 -61418.8839 -36709.2360 310.1110 438.3486 483.9688 348658.1292 4.8523 5.1285 WRITING COORDINATES TO DCD FILE AT STEP 39335000 WRITING COORDINATES TO RESTART FILE AT STEP 39335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39335000 -204.945 107.642 -180.867 107.642 90.9048 74.0099 -180.867 74.0099 -312.542 GPRESSURE: 39335000 -52.3198 240.997 -225.152 186.912 59.5629 133.514 -208.505 61.8093 -341.864 PRESSAVG: 39335000 41.791 25.8016 -23.9223 25.8016 4.60064 -38.9991 -23.9223 -38.9991 -10.8142 GPRESSAVG: 39335000 43.963 24.7315 -23.2525 27.1077 4.03362 -36.1603 -25.0922 -37.9704 -11.1908 TIMING: 39335000 CPU: 5944.96, 0.00936094/step Wall: 5944.96, 0.00936094/step, 27.7318 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39335000 1950.3951 10515.5653 6917.8759 91.1700 -81338.9925 609.7802 0.0000 0.0000 24474.8391 -36779.3669 311.0294 -61254.2060 -36600.5626 312.1432 -142.1939 -111.5402 350327.5044 11.8591 12.2686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39335000 LDB: ============= START OF LOAD BALANCING ============== 5950.22 LDB: ============== END OF LOAD BALANCING =============== 5950.22 LDB: =============== DONE WITH MIGRATION ================ 5950.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5950.6 LDB: Largest compute 1140 load 0.042252 is 12.8% of average load 0.329477 LDB: Average compute 0.011274 is 3.4% of average load 0.329477 LDB: TIME 5950.6 LOAD: AVG 0.329477 MAX 0.363641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5950.61 LOAD: AVG 0.329477 MAX 0.363641 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5950.61 LOAD: AVG 0.329477 MAX 0.347186 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5950.61 LDB: =============== DONE WITH MIGRATION ================ 5950.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39335500 532.943 80.2934 149.212 80.2934 553.489 -265.428 149.212 -265.428 170.97 GPRESSURE: 39335500 531.455 10.7498 96.1131 58.912 495.383 -263.147 88.4697 -108.035 268.99 PRESSAVG: 39335500 46.8355 9.4711 -63.8861 9.4711 -10.7816 -18.1188 -63.8861 -18.1188 8.69776 GPRESSAVG: 39335500 46.7797 11.8183 -65.6541 7.47981 -11.3558 -17.5502 -62.4625 -17.4803 6.48244 TIMING: 39335500 CPU: 5949.64, 0.00934952/step Wall: 5949.64, 0.00934952/step, 27.6966 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39335500 1842.1567 10609.7546 6905.9648 87.8957 -81535.9807 498.6684 0.0000 0.0000 24491.1073 -37100.4331 311.2362 -61591.5405 -36917.6010 310.8938 419.1343 431.9426 347829.1128 14.9172 13.9688 PRESSURE: 39336000 -317.65 21.3929 34.1816 21.3929 -100.278 159.147 34.1816 159.147 -45.7834 GPRESSURE: 39336000 -201.233 185.246 -38.91 -230.906 -107.251 62.9725 -55.3714 151.156 -107.563 PRESSAVG: 39336000 -50.7689 10.3703 33.1068 10.3703 17.8396 17.6136 33.1068 17.6136 9.29227 GPRESSAVG: 39336000 -50.7743 10.6 35.242 10.5855 18.1686 18.014 33.6417 15.3223 9.71769 TIMING: 39336000 CPU: 5954.35, 0.00942348/step Wall: 5954.35, 0.00942348/step, 27.9144 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39336000 1869.4305 10494.6398 6890.2288 88.4760 -81482.1146 556.4015 0.0000 0.0000 24417.0794 -37165.8585 310.2954 -61582.9380 -36987.1872 310.4906 -154.5703 -138.6824 349348.5477 -7.8790 -7.6293 PRESSURE: 39336500 -232.632 88.6663 -256.915 88.6663 -608.788 -151.915 -256.915 -151.915 -123.209 GPRESSURE: 39336500 -246.163 28.7936 -184.297 56.8211 -536.688 -92.2713 -344.376 74.3036 -112.107 PRESSAVG: 39336500 -7.55233 32.7768 -10.926 32.7768 7.80567 38.0276 -10.926 38.0276 6.51021 GPRESSAVG: 39336500 -5.58748 32.6557 -10.503 33.0347 8.91324 38.8044 -12.2346 39.7723 6.52832 TIMING: 39336500 CPU: 5959.02, 0.00933873/step Wall: 5959.02, 0.00933873/step, 27.6621 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39336500 1901.3281 10489.5660 6972.7764 84.5890 -81702.0706 486.2854 0.0000 0.0000 24382.3910 -37385.1348 309.8546 -61767.5258 -37215.7668 309.4675 -321.5430 -298.3193 349339.8141 2.2545 3.2847 LDB: ============= START OF LOAD BALANCING ============== 5965.24 LDB: ============== END OF LOAD BALANCING =============== 5965.24 LDB: =============== DONE WITH MIGRATION ================ 5965.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5965.61 LDB: Largest compute 166 load 0.041448 is 12.6% of average load 0.328827 LDB: Average compute 0.011271 is 3.4% of average load 0.328827 LDB: TIME 5965.62 LOAD: AVG 0.328827 MAX 0.358927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5965.62 LOAD: AVG 0.328827 MAX 0.358927 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5965.62 LOAD: AVG 0.328827 MAX 0.346666 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5965.62 LDB: =============== DONE WITH MIGRATION ================ 5965.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 39337000 -208.745 -170.619 271.712 -170.619 -471.249 217.923 271.712 217.923 63.3941 GPRESSURE: 39337000 -186.05 -203.303 311.719 -151.611 -353.158 148.554 253.045 258.164 43.4078 PRESSAVG: 39337000 35.1287 -5.72516 -83.6258 -5.72516 -38.0633 25.1167 -83.6258 25.1167 -17.1288 GPRESSAVG: 39337000 36.56 -7.61214 -83.7558 -4.51057 -37.9629 23.2875 -82.6544 23.3136 -17.5155 TIMING: 39337000 CPU: 5963.72, 0.00940797/step Wall: 5963.72, 0.00940797/step, 27.8659 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39337000 1955.5373 10392.9214 6934.6373 94.6312 -81377.4509 457.0923 0.0000 0.0000 24351.5748 -37191.0565 309.4630 -61542.6313 -37009.3025 310.2633 -205.5331 -165.2665 351274.2984 -6.6878 -6.3061 PRESSURE: 39337500 13.9524 -32.981 6.23018 -32.981 -255.965 256.706 6.23018 256.706 -406.843 GPRESSURE: 39337500 28.0717 140.422 -2.96846 -181.922 -268.526 97.932 -80.3028 123.156 -373.044 PRESSAVG: 39337500 94.3225 -13.4733 -74.9636 -13.4733 -56.7313 25.6139 -74.9636 25.6139 6.72781 GPRESSAVG: 39337500 93.6647 -13.7163 -74.3983 -13.7455 -57.6384 26.636 -76.3081 26.5564 8.26599 TIMING: 39337500 CPU: 5968.36, 0.00928582/step Wall: 5968.36, 0.00928582/step, 27.5028 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39337500 1822.4777 10562.6247 6866.0114 84.5276 -81146.0919 286.2184 0.0000 0.0000 24486.1067 -37038.1255 311.1726 -61524.2322 -36857.1133 311.0070 -216.2850 -204.4995 350052.4783 14.7730 14.7641 PRESSURE: 39338000 -295.332 125.74 -58.6198 125.74 -230.687 6.60589 -58.6198 6.60589 223.777 GPRESSURE: 39338000 -312.959 248.672 42.492 119.861 -356.993 58.7207 -58.687 119.898 360.574 PRESSAVG: 39338000 4.8988 30.8257 -58.3634 30.8257 -29.1573 34.9484 -58.3634 34.9484 8.19063 GPRESSAVG: 39338000 5.10886 34.4568 -57.563 30.3394 -28.2743 35.187 -58.4047 34.7302 5.79757 TIMING: 39338000 CPU: 5973.01, 0.00929612/step Wall: 5973.01, 0.00929612/step, 27.532 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39338000 1913.9269 10527.6746 6968.3759 92.9226 -81646.5891 622.1439 0.0000 0.0000 24487.4860 -37034.0593 311.1902 -61521.5453 -36851.8869 310.9655 -100.7476 -103.1258 349101.0926 -5.3560 -5.7893 PRESSURE: 39338500 385.139 121.738 -203.509 121.738 556.81 33.3192 -203.509 33.3192 337.761 GPRESSURE: 39338500 482.179 178.779 -271.959 13.2923 537.086 -36.5899 -225.062 -4.2216 354.573 PRESSAVG: 39338500 -42.8917 52.9807 -84.8836 52.9807 -0.302195 12.2241 -84.8836 12.2241 40.923 GPRESSAVG: 39338500 -41.8198 53.4311 -84.1603 53.2471 -0.504353 11.939 -83.1966 11.2435 42.1077 TIMING: 39338500 CPU: 5977.67, 0.00932224/step Wall: 5977.67, 0.00932224/step, 27.6081 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39338500 1925.1542 10328.7942 6880.7600 85.3759 -81681.8295 812.7638 0.0000 0.0000 24486.8295 -37162.1520 311.1818 -61648.9815 -36979.6925 310.0060 426.5704 457.9460 348501.3243 -0.7570 -0.0721 LDB: ============= START OF LOAD BALANCING ============== 5980.14 LDB: ============== END OF LOAD BALANCING =============== 5980.14 LDB: =============== DONE WITH MIGRATION ================ 5980.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5980.51 LDB: Largest compute 1074 load 0.040448 is 12.2% of average load 0.330566 LDB: Average compute 0.011290 is 3.4% of average load 0.330566 LDB: TIME 5980.51 LOAD: AVG 0.330566 MAX 0.357111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5980.52 LOAD: AVG 0.330566 MAX 0.357111 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5980.52 LOAD: AVG 0.330566 MAX 0.34835 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5980.52 LDB: =============== DONE WITH MIGRATION ================ 5980.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 39339000 349.893 -190.1 -67.7805 -190.1 -348.824 85.9241 -67.7805 85.9241 -297.681 GPRESSURE: 39339000 247.102 -327.129 -84.048 -97.0076 -265.126 112.005 -182.638 -180.983 -203.769 PRESSAVG: 39339000 59.5463 9.58284 -12.3206 9.58284 -43.4743 -1.46311 -12.3206 -1.46311 -5.66405 GPRESSAVG: 39339000 59.3779 9.40173 -12.7073 10.2215 -45.2142 -1.92554 -13.9403 -2.89984 -5.99356 TIMING: 39339000 CPU: 5982.33, 0.00931906/step Wall: 5982.33, 0.00931906/step, 27.5974 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39339000 1813.4373 10400.6421 6947.7768 85.9190 -81246.9004 426.7968 0.0000 0.0000 24415.1043 -37157.2241 310.2703 -61572.3284 -36981.0285 309.5495 -98.8708 -73.9309 349525.5184 3.4693 2.7234 PRESSURE: 39339500 64.3681 330.171 193.792 330.171 -785.396 -58.6702 193.792 -58.6702 30.5949 GPRESSURE: 39339500 81.3836 356.795 229.394 298.106 -707.539 70.6717 254.518 1.00452 -55.8267 PRESSAVG: 39339500 70.3102 -45.7851 -18.0959 -45.7851 49.2401 -22.4327 -18.0959 -22.4327 18.1006 GPRESSAVG: 39339500 69.9167 -45.9691 -20.4798 -45.6485 49.7903 -24.3643 -17.4418 -20.2969 17.3426 TIMING: 39339500 CPU: 5987.01, 0.00934936/step Wall: 5987.01, 0.00934936/step, 27.6858 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39339500 1804.7509 10410.7448 6919.8056 102.4969 -81325.3222 471.9767 0.0000 0.0000 24322.3171 -37293.2301 309.0912 -61615.5473 -37117.1543 309.0973 -230.1445 -227.3273 350728.7760 45.8836 45.6832 WRITING COORDINATES TO DCD FILE AT STEP 39340000 WRITING COORDINATES TO RESTART FILE AT STEP 39340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39340000 429.707 174.538 -29.6511 174.538 169.316 232.622 -29.6511 232.622 -111.486 GPRESSURE: 39340000 454.471 213.405 -60.6778 242.738 358.39 145.995 138.944 184.633 -253.429 PRESSAVG: 39340000 21.7199 2.19133 -23.4311 2.19133 -81.603 -35.9743 -23.4311 -35.9743 -24.0049 GPRESSAVG: 39340000 23.927 1.27182 -24.9126 1.37225 -79.9292 -36.8329 -23.7649 -36.8427 -25.4053 TIMING: 39340000 CPU: 5991.67, 0.00932757/step Wall: 5991.67, 0.00932757/step, 27.62 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39340000 1955.1574 10243.2271 6920.7037 96.8065 -81414.2730 595.8530 0.0000 0.0000 24286.0160 -37316.5093 308.6299 -61602.5253 -37130.2759 309.1154 162.5120 186.4776 348976.8441 -27.9627 -27.1358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39340000 LDB: ============= START OF LOAD BALANCING ============== 5995.06 LDB: ============== END OF LOAD BALANCING =============== 5995.06 LDB: =============== DONE WITH MIGRATION ================ 5995.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5995.43 LDB: Largest compute 166 load 0.041195 is 12.5% of average load 0.329734 LDB: Average compute 0.011276 is 3.4% of average load 0.329734 LDB: TIME 5995.43 LOAD: AVG 0.329734 MAX 0.351077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 5995.44 LOAD: AVG 0.329734 MAX 0.351077 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 5995.44 LOAD: AVG 0.329734 MAX 0.347452 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 5995.44 LDB: =============== DONE WITH MIGRATION ================ 5995.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 39340500 621.388 104.537 125.195 104.537 -381.206 265.207 125.195 265.207 -361.879 GPRESSURE: 39340500 551.196 92.3073 -24.1843 -33.5988 -378.277 234.345 38.9426 278.418 -271.096 PRESSAVG: 39340500 6.85521 26.7602 25.8952 26.7602 -18.8446 18.1223 25.8952 18.1223 22.9463 GPRESSAVG: 39340500 6.55333 28.0092 27.1686 26.8994 -19.9284 17.9996 25.2548 18.9286 24.7305 TIMING: 39340500 CPU: 5996.33, 0.00931052/step Wall: 5996.33, 0.00931052/step, 27.5682 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39340500 1901.2981 10374.2506 6938.3188 91.4013 -81587.6974 561.0752 0.0000 0.0000 24233.3687 -37487.9847 307.9608 -61721.3534 -37310.6197 308.6903 -40.5656 -32.7259 349657.8583 3.6523 3.7851 PRESSURE: 39341000 200.029 -165.593 4.23308 -165.593 -56.3187 -54.2224 4.23308 -54.2224 134.898 GPRESSURE: 39341000 92.9753 -184.206 -37.2702 -58.6745 115.852 -85.0689 -85.6839 202.868 130.97 PRESSAVG: 39341000 35.3545 32.5064 -19.5363 32.5064 16.6475 23.002 -19.5363 23.002 -20.4201 GPRESSAVG: 39341000 36.7963 33.1736 -20.1825 30.0412 17.3828 20.9476 -19.1479 20.808 -22.4703 TIMING: 39341000 CPU: 6001, 0.00934309/step Wall: 6001, 0.00934309/step, 27.6633 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39341000 1917.6075 10463.6549 6948.2498 96.1010 -81491.8118 662.1106 0.0000 0.0000 24416.9396 -36987.1483 310.2936 -61404.0879 -36819.6253 310.0115 92.8695 113.2659 347730.2569 10.5273 10.5696 PRESSURE: 39341500 -347.797 -231.136 -241.528 -231.136 -235.979 152.951 -241.528 152.951 -277.314 GPRESSURE: 39341500 -280.421 -153.513 -203.606 -206.688 -162.346 106.675 -309.947 115.329 -340.539 PRESSAVG: 39341500 -17.679 6.51679 -27.5045 6.51679 38.5118 -25.3968 -27.5045 -25.3968 10.2192 GPRESSAVG: 39341500 -18.97 6.75426 -27.5592 6.31887 38.6214 -25.0295 -28.2884 -25.3046 10.7848 TIMING: 39341500 CPU: 6005.66, 0.00932155/step Wall: 6005.66, 0.00932154/step, 27.5982 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39341500 1883.6693 10545.0573 6908.6043 94.0026 -81427.9342 524.8277 0.0000 0.0000 24541.0195 -36930.7536 311.8705 -61471.7730 -36747.6445 311.0869 -287.0297 -261.1018 349007.7424 10.3506 10.1454 LDB: ============= START OF LOAD BALANCING ============== 6009.97 LDB: ============== END OF LOAD BALANCING =============== 6009.97 LDB: =============== DONE WITH MIGRATION ================ 6009.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6010.35 LDB: Largest compute 166 load 0.041629 is 12.6% of average load 0.330429 LDB: Average compute 0.011272 is 3.4% of average load 0.330429 LDB: TIME 6010.35 LOAD: AVG 0.330429 MAX 0.353498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6010.35 LOAD: AVG 0.330429 MAX 0.353498 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6010.36 LOAD: AVG 0.330429 MAX 0.348231 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6010.36 LDB: =============== DONE WITH MIGRATION ================ 6010.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39342000 15.9275 -60.9588 255.742 -60.9588 43.3177 102.161 255.742 102.161 -128.403 GPRESSURE: 39342000 -76.7586 -54.9137 80.4063 40.3483 25.9199 94.0136 330.242 78.7546 -77.7485 PRESSAVG: 39342000 3.71333 17.0147 -44.3086 17.0147 12.8279 11.2207 -44.3086 11.2207 -9.1438 GPRESSAVG: 39342000 3.45547 16.0592 -43.9062 17.9392 12.9808 11.278 -45.9649 13.1135 -8.30989 TIMING: 39342000 CPU: 6010.3, 0.00928423/step Wall: 6010.3, 0.00928423/step, 27.4865 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39342000 1967.6102 10537.3749 6924.9833 84.8961 -81473.6931 449.9572 0.0000 0.0000 24390.9467 -37117.9248 309.9633 -61508.8714 -36946.8280 311.4181 -23.0527 -42.8624 348066.3199 2.4658 2.7088 PRESSURE: 39342500 -263.605 105.258 27.2644 105.258 -470.658 -42.374 27.2644 -42.374 -257.769 GPRESSURE: 39342500 -215.542 -39.9495 9.84526 242.359 -394.764 -28.9231 -98.3754 -32.2444 -337.478 PRESSAVG: 39342500 52.2326 -25.796 -70.175 -25.796 -39.4281 -36.9764 -70.175 -36.9764 -19.0438 GPRESSAVG: 39342500 54.0773 -26.5167 -69.5084 -27.5673 -40.4576 -35.9226 -71.8532 -37.4253 -18.6762 TIMING: 39342500 CPU: 6014.96, 0.00931613/step Wall: 6014.96, 0.00931613/step, 27.5796 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39342500 1861.1222 10472.5484 6894.1504 85.3873 -81627.0332 579.1836 0.0000 0.0000 24424.6808 -37309.9604 310.3920 -61734.6412 -37144.9469 309.7503 -330.6772 -315.9278 348853.6940 -2.0797 -1.6855 PRESSURE: 39343000 -222.504 23.2906 -37.2322 23.2906 -14.8755 220.028 -37.2322 220.028 21.8149 GPRESSURE: 39343000 -119.063 56.0301 -183.595 -159.162 -99.2221 214.109 -116.906 -27.6632 -1.96011 PRESSAVG: 39343000 -12.6469 -43.1369 -51.5527 -43.1369 2.46368 -27.9521 -51.5527 -27.9521 -31.5755 GPRESSAVG: 39343000 -13.4766 -41.3159 -50.9656 -45.7915 0.808963 -27.3212 -52.4429 -26.5347 -31.35 TIMING: 39343000 CPU: 6019.62, 0.00932566/step Wall: 6019.62, 0.00932566/step, 27.6065 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39343000 1881.5154 10446.2460 6965.4212 77.3104 -81616.3804 613.5563 0.0000 0.0000 24376.9849 -37255.3462 309.7859 -61632.3311 -37064.6437 309.2759 -71.8549 -73.4149 348928.8291 -13.9196 -14.6725 LDB: ============= START OF LOAD BALANCING ============== 6024.88 LDB: ============== END OF LOAD BALANCING =============== 6024.88 LDB: =============== DONE WITH MIGRATION ================ 6024.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6025.25 LDB: Largest compute 454 load 0.041281 is 12.5% of average load 0.329510 LDB: Average compute 0.011292 is 3.4% of average load 0.329510 LDB: TIME 6025.25 LOAD: AVG 0.32951 MAX 0.349825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6025.25 LOAD: AVG 0.32951 MAX 0.349825 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6025.26 LOAD: AVG 0.32951 MAX 0.347388 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6025.26 LDB: =============== DONE WITH MIGRATION ================ 6025.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 39343500 60.1304 115.937 -146.352 115.937 -475.005 -29.3029 -146.352 -29.3029 -1004.23 GPRESSURE: 39343500 -48.829 1.51963 -25.4782 107.183 -446.047 -155.396 -179.274 -57.3224 -950.848 PRESSAVG: 39343500 -6.73858 31.4921 34.18 31.4921 6.81969 -32.3517 34.18 -32.3517 29.5767 GPRESSAVG: 39343500 -7.01509 29.767 35.1332 31.1768 5.6358 -33.0477 36.1724 -32.2437 29.9947 TIMING: 39343500 CPU: 6024.29, 0.0093328/step Wall: 6024.29, 0.0093328/step, 27.6264 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39343500 1907.3629 10458.5858 6923.8640 85.9059 -81301.1617 223.6084 0.0000 0.0000 24405.0394 -37296.7952 310.1424 -61701.8346 -37118.2703 308.9295 -473.0346 -481.9079 348505.3330 9.8859 9.5385 PRESSURE: 39344000 177.194 206.318 110.86 206.318 534.482 34.0927 110.86 34.0927 -202.803 GPRESSURE: 39344000 69.6869 56.613 61.0195 60.489 497.386 42.9693 27.1495 -79.1183 -57.7196 PRESSAVG: 39344000 45.6511 -31.8358 -6.88564 -31.8358 -50.7725 -40.5862 -6.88564 -40.5862 -2.77289 GPRESSAVG: 39344000 46.9677 -32.2813 -7.09119 -31.0784 -50.9161 -41.4075 -7.02089 -39.3564 -3.84321 TIMING: 39344000 CPU: 6028.95, 0.00931929/step Wall: 6028.95, 0.00931929/step, 27.5851 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39344000 1859.0214 10432.6874 6903.2726 78.2857 -81427.9471 505.1192 0.0000 0.0000 24279.7818 -37369.7790 308.5506 -61649.5608 -37190.3913 308.8689 169.6243 169.7845 349282.2397 -2.6314 -2.5972 PRESSURE: 39344500 -415.615 -54.7686 -318.621 -54.7686 -302.141 -339.792 -318.621 -339.792 86.2132 GPRESSURE: 39344500 -398.993 -42.9265 -324.175 -59.9253 -361.805 -346.254 -154.17 -265.279 266.606 PRESSAVG: 39344500 -59.0871 -41.1182 -48.6592 -41.1182 42.5038 -18.1161 -48.6592 -18.1161 -10.4014 GPRESSAVG: 39344500 -58.4685 -40.6944 -46.1772 -43.1453 42.6599 -17.6602 -48.9048 -18.3449 -11.0609 TIMING: 39344500 CPU: 6033.62, 0.0093455/step Wall: 6033.62, 0.0093455/step, 27.6614 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39344500 1893.2410 10287.8008 6923.6402 93.3139 -81438.7212 518.3841 0.0000 0.0000 24394.6803 -37327.6609 310.0108 -61722.3413 -37152.4364 308.1623 -210.5142 -164.7310 349698.4782 -8.9949 -8.9565 LDB: ============= START OF LOAD BALANCING ============== 6039.82 LDB: ============== END OF LOAD BALANCING =============== 6039.82 LDB: =============== DONE WITH MIGRATION ================ 6039.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6040.19 LDB: Largest compute 1620 load 0.043143 is 13.1% of average load 0.329524 LDB: Average compute 0.011266 is 3.4% of average load 0.329524 LDB: TIME 6040.2 LOAD: AVG 0.329524 MAX 0.35604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6040.2 LOAD: AVG 0.329524 MAX 0.35604 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6040.2 LOAD: AVG 0.329524 MAX 0.347312 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6040.2 LDB: =============== DONE WITH MIGRATION ================ 6040.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39345000 WRITING COORDINATES TO RESTART FILE AT STEP 39345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39345000 -19.6058 -71.6341 140.774 -71.6341 -45.1478 199.38 140.774 199.38 318.481 GPRESSURE: 39345000 77.735 -217.866 114.256 56.0905 -99.8664 89.3974 137.358 -56.1181 335.579 PRESSAVG: 39345000 -41.3628 -34.2104 -37.0752 -34.2104 67.1245 -5.47851 -37.0752 -5.47851 -10.751 GPRESSAVG: 39345000 -40.7592 -35.5401 -37.201 -33.2054 65.61 -4.922 -35.9739 -6.40607 -11.0429 TIMING: 39345000 CPU: 6038.31, 0.00938003/step Wall: 6038.31, 0.00938003/step, 27.7623 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39345000 1878.0114 10409.7925 6920.9471 89.2259 -81385.4349 611.6522 0.0000 0.0000 24601.2262 -36874.5796 312.6356 -61475.8057 -36702.5701 310.2835 84.5758 104.4824 349596.2187 5.0036 4.6026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39345000 PRESSURE: 39345500 414.954 -156.737 210.006 -156.737 519.217 411.376 210.006 411.376 258.747 GPRESSURE: 39345500 464.302 94.0319 130.767 -94.3867 554.283 371.122 329.245 375.386 189.201 PRESSAVG: 39345500 14.0838 -51.9733 12.9614 -51.9733 -23.1576 12.6297 12.9614 12.6297 -10.8392 GPRESSAVG: 39345500 14.4044 -51.7989 12.8977 -52.1038 -23.9188 11.9798 13.3508 11.9016 -10.8966 TIMING: 39345500 CPU: 6042.96, 0.00928997/step Wall: 6042.96, 0.00928997/step, 27.4945 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39345500 1901.4945 10371.2394 6946.4864 90.1161 -81786.5420 895.6482 0.0000 0.0000 24590.2389 -36991.3186 312.4960 -61581.5574 -36803.6314 310.8369 397.6395 402.5953 349314.6741 -6.6377 -6.8037 PRESSURE: 39346000 -131.421 -118.342 -217.836 -118.342 -174.033 -166.837 -217.836 -166.837 -166.14 GPRESSURE: 39346000 -91.6727 -201.619 -67.8263 -145.266 -337.022 -210.368 -347.391 -82.7958 13.9963 PRESSAVG: 39346000 5.75007 -41.8237 -6.29552 -41.8237 30.9134 -18.6478 -6.29552 -18.6478 -8.42705 GPRESSAVG: 39346000 5.94049 -44.8373 -6.21813 -40.8351 31.0709 -17.3155 -7.4788 -19.3578 -9.63914 TIMING: 39346000 CPU: 6047.6, 0.00928771/step Wall: 6047.6, 0.00928771/step, 27.4865 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39346000 1925.1005 10454.0814 6912.1595 90.1609 -81379.2702 451.0387 0.0000 0.0000 24171.0981 -37375.6311 307.1695 -61546.7291 -37207.1890 310.4160 -157.1981 -138.2328 349392.9951 9.4121 9.1241 PRESSURE: 39346500 -194.167 555.197 -126.559 555.197 -282.256 26.2885 -126.559 26.2885 42.19 GPRESSURE: 39346500 -347.288 375.863 -122.396 332.172 -147.882 76.9704 -291.873 164.943 149.019 PRESSAVG: 39346500 -24.9248 -10.8323 21.6815 -10.8323 49.7033 -11.1652 21.6815 -11.1652 -11.9486 GPRESSAVG: 39346500 -25.7684 -13.5469 20.5718 -9.01979 51.3711 -10.6179 21.6997 -12.3567 -9.9835 TIMING: 39346500 CPU: 6052.24, 0.00927531/step Wall: 6052.24, 0.00927531/step, 27.4485 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39346500 1935.7856 10437.7189 6877.5235 95.8667 -81498.2821 654.7334 0.0000 0.0000 24276.7594 -37219.8946 308.5122 -61496.6540 -37048.1494 309.8582 -144.7444 -115.3838 349240.3381 4.2766 5.2064 LDB: ============= START OF LOAD BALANCING ============== 6054.7 LDB: ============== END OF LOAD BALANCING =============== 6054.7 LDB: =============== DONE WITH MIGRATION ================ 6054.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6055.08 LDB: Largest compute 1972 load 0.040992 is 12.4% of average load 0.330694 LDB: Average compute 0.011282 is 3.4% of average load 0.330694 LDB: TIME 6055.08 LOAD: AVG 0.330694 MAX 0.35624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6055.08 LOAD: AVG 0.330694 MAX 0.35624 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6055.09 LOAD: AVG 0.330694 MAX 0.348592 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6055.09 LDB: =============== DONE WITH MIGRATION ================ 6055.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 39347000 122.755 -133.835 152.72 -133.835 503.863 342.426 152.72 342.426 257.483 GPRESSURE: 39347000 158.076 -172.47 98.7337 42.0287 404.185 207.892 239.845 184.904 295.74 PRESSAVG: 39347000 -41.2632 -41.0853 -19.7553 -41.0853 66.0231 -19.1191 -19.7553 -19.1191 16.8995 GPRESSAVG: 39347000 -41.4173 -41.2925 -18.7932 -42.6844 66.3765 -18.8543 -19.1094 -20.5082 16.0924 TIMING: 39347000 CPU: 6056.93, 0.00938531/step Wall: 6056.93, 0.00938531/step, 27.7727 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39347000 1894.8591 10385.9154 6932.1440 85.2844 -81551.2750 749.6713 0.0000 0.0000 24295.5695 -37207.8312 308.7513 -61503.4007 -37025.4254 309.0402 294.6999 286.0006 349083.1764 13.8865 13.6839 PRESSURE: 39347500 47.0485 -123.94 -79.5629 -123.94 603.354 123.951 -79.5629 123.951 398.666 GPRESSURE: 39347500 -18.8882 -128.386 -141.322 -118.468 778.044 164.558 -65.3661 -6.33973 323.559 PRESSAVG: 39347500 -53.5955 9.20434 -16.6999 9.20434 39.6737 -5.82755 -16.6999 -5.82755 -28.012 GPRESSAVG: 39347500 -55.6943 10.3633 -15.9959 8.33117 38.6897 -4.87202 -14.4935 -4.82158 -28.739 TIMING: 39347500 CPU: 6061.55, 0.00924791/step Wall: 6061.55, 0.00924791/step, 27.3648 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39347500 1827.5855 10400.2574 6950.2048 88.3005 -81125.9672 474.2531 0.0000 0.0000 24467.1398 -36918.2261 310.9316 -61385.3658 -36736.9573 310.1634 349.6895 360.9050 351030.5904 -13.9780 -15.2479 PRESSURE: 39348000 -124.518 263.652 12.5065 263.652 554.429 144.741 12.5065 144.741 126.343 GPRESSURE: 39348000 -105.83 266.721 211.135 162.049 553.784 184.223 71.6437 255.14 100.025 PRESSAVG: 39348000 -23.3593 1.33224 -7.21362 1.33224 26.7457 5.72973 -7.21362 5.72973 -18.0018 GPRESSAVG: 39348000 -20.5637 2.29462 -5.90637 0.596462 24.7392 6.01059 -8.21 5.47622 -19.3759 TIMING: 39348000 CPU: 6066.21, 0.00930985/step Wall: 6066.21, 0.00930985/step, 27.5468 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39348000 1899.4494 10495.0576 6928.0233 86.9485 -81048.9730 490.3307 0.0000 0.0000 24471.0628 -36678.1008 310.9815 -61149.1636 -36498.0400 311.3660 185.4180 182.6598 350638.5658 -4.8718 -5.0668 LDB: ============= START OF LOAD BALANCING ============== 6069.6 LDB: ============== END OF LOAD BALANCING =============== 6069.6 LDB: =============== DONE WITH MIGRATION ================ 6069.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6069.98 LDB: Largest compute 282 load 0.040206 is 12.2% of average load 0.329545 LDB: Average compute 0.011259 is 3.4% of average load 0.329545 LDB: TIME 6069.98 LOAD: AVG 0.329545 MAX 0.358562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6069.98 LOAD: AVG 0.329545 MAX 0.358562 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6069.99 LOAD: AVG 0.329545 MAX 0.34697 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6069.99 LDB: =============== DONE WITH MIGRATION ================ 6069.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 39348500 -38.1806 425.442 128.734 425.442 286.65 -43.3145 128.734 -43.3145 -353.043 GPRESSURE: 39348500 20.6116 275.245 163.086 322.36 175.267 45.872 221.33 100.352 -251.269 PRESSAVG: 39348500 -47.1932 15.6945 -13.1999 15.6945 52.1991 -4.73688 -13.1999 -4.73688 5.33475 GPRESSAVG: 39348500 -47.3568 15.7902 -14.8523 18.5459 52.1745 -3.21921 -12.0009 -5.11133 6.91885 TIMING: 39348500 CPU: 6070.86, 0.00930586/step Wall: 6070.86, 0.00930586/step, 27.5337 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39348500 1917.3848 10437.2520 6926.8832 88.3389 -81170.3490 356.4319 0.0000 0.0000 24352.9562 -37091.1021 309.4805 -61444.0583 -36910.3861 311.4316 -34.8578 -18.4635 349391.3723 3.4469 3.9122 PRESSURE: 39349000 199.689 202.693 -61.6897 202.693 324.535 37.7128 -61.6897 37.7127 -85.955 GPRESSURE: 39349000 127.758 190.222 -221.322 155.737 424.413 212.414 -86.1201 31.2946 -47.0282 PRESSAVG: 39349000 -71.1806 -30.2096 -21.5269 -30.2096 70.4132 -15.3747 -21.5269 -15.3747 -15.6279 GPRESSAVG: 39349000 -71.0247 -30.32 -22.4707 -28.9366 70.6534 -14.4258 -22.5348 -18.128 -16 TIMING: 39349000 CPU: 6075.52, 0.0093204/step Wall: 6075.52, 0.0093204/step, 27.5754 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39349000 1868.6877 10303.4954 6938.5025 105.3376 -81661.6061 673.8942 0.0000 0.0000 24519.3992 -37252.2896 311.5957 -61771.6888 -37066.5322 310.0532 146.0895 168.3810 348593.1790 -5.4651 -5.4571 PRESSURE: 39349500 5.66698 222.205 94.3567 222.205 -169.677 -165.502 94.3567 -165.502 183.876 GPRESSURE: 39349500 -16.4527 430.289 128.097 346.841 -144.112 30.0238 45.2039 -98.1243 119.9 PRESSAVG: 39349500 -43.7724 41.6412 -59.3054 41.6412 28.0633 26.2153 -59.3054 26.2153 -0.580446 GPRESSAVG: 39349500 -45.1971 43.4018 -58.9385 40.5476 28.7348 24.8507 -58.4735 26.1339 -0.634491 TIMING: 39349500 CPU: 6080.18, 0.00931992/step Wall: 6080.18, 0.00931991/step, 27.5727 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39349500 1896.1546 10412.2412 6858.3379 97.9182 -81083.1500 274.0182 0.0000 0.0000 24386.5605 -37157.9195 309.9076 -61544.4800 -36979.5654 309.9899 6.6220 -13.5548 349542.7594 -5.4298 -5.6989 LDB: ============= START OF LOAD BALANCING ============== 6084.51 LDB: ============== END OF LOAD BALANCING =============== 6084.51 LDB: =============== DONE WITH MIGRATION ================ 6084.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6084.89 LDB: Largest compute 3084 load 0.040334 is 12.3% of average load 0.328265 LDB: Average compute 0.011231 is 3.4% of average load 0.328265 LDB: TIME 6084.89 LOAD: AVG 0.328265 MAX 0.354637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6084.89 LOAD: AVG 0.328265 MAX 0.354637 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6084.9 LOAD: AVG 0.328265 MAX 0.345544 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6084.9 LDB: =============== DONE WITH MIGRATION ================ 6084.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39350000 WRITING COORDINATES TO RESTART FILE AT STEP 39350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39350000 258.631 -99.9307 22.5054 -99.9307 -299.652 -268.452 22.5054 -268.452 -241.646 GPRESSURE: 39350000 256.759 -158.991 -98.7979 -181.358 -97.2929 -165.972 169.157 -219.494 -333.387 PRESSAVG: 39350000 16.8491 113.525 37.6778 113.525 -24.0455 60.6166 37.6778 60.6166 29.7096 GPRESSAVG: 39350000 18.1313 112.676 36.8484 112.815 -25.1757 59.7639 37.4385 61.3852 30.5198 TIMING: 39350000 CPU: 6084.86, 0.00936227/step Wall: 6084.86, 0.00936227/step, 27.6967 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39350000 1896.3801 10424.7696 6914.5467 99.2763 -81796.0257 767.7438 0.0000 0.0000 24398.7323 -37294.5770 310.0623 -61693.3093 -37116.4216 309.5987 -94.2222 -57.9737 349638.6916 7.5044 7.8251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39350000 PRESSURE: 39350500 31.8927 -6.12375 183.373 -6.12375 -15.8589 112.125 183.373 112.125 252.219 GPRESSURE: 39350500 -17.8765 21.2023 211.985 73.7164 22.6393 256.177 344.098 253.814 351.549 PRESSAVG: 39350500 -19.5568 42.8877 11.9647 42.8877 -5.60396 -18.4326 11.9647 -18.4326 -8.87717 GPRESSAVG: 39350500 -17.319 42.4149 11.1423 44.7916 -4.99627 -15.806 12.2262 -19.969 -8.424 TIMING: 39350500 CPU: 6089.51, 0.0092895/step Wall: 6089.51, 0.0092895/step, 27.4801 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39350500 1913.7633 10397.1377 6896.9691 92.1775 -81748.7413 732.0895 0.0000 0.0000 24554.7386 -37161.8655 312.0448 -61716.6041 -36979.4060 308.8823 89.4175 118.7708 349978.6306 -11.3460 -10.2464 PRESSURE: 39351000 74.5481 -99.127 -76.952 -99.127 -516.037 183.336 -76.952 183.336 89.3275 GPRESSURE: 39351000 73.0315 -84.7033 -41.5096 -199.933 -441.355 208.664 -59.6266 80.6108 79.9158 PRESSAVG: 39351000 -35.0037 56.2471 -23.2751 56.2471 33.4689 1.81515 -23.2751 1.81515 -5.09083 GPRESSAVG: 39351000 -35.7051 58.2623 -22.6792 55.3393 34.7146 1.9785 -23.4922 2.07871 -5.39482 TIMING: 39351000 CPU: 6094.15, 0.0092764/step Wall: 6094.15, 0.0092764/step, 27.4401 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39351000 1942.7453 10450.4629 6903.1595 91.0682 -81271.8960 327.1723 0.0000 0.0000 24366.3178 -37190.9701 309.6503 -61557.2879 -37018.0700 309.8131 -117.3872 -96.1359 350510.4718 -2.2086 -2.1284 LDB: ============= START OF LOAD BALANCING ============== 6099.38 LDB: ============== END OF LOAD BALANCING =============== 6099.38 LDB: =============== DONE WITH MIGRATION ================ 6099.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6099.76 LDB: Largest compute 854 load 0.041309 is 12.5% of average load 0.329350 LDB: Average compute 0.011239 is 3.4% of average load 0.329350 LDB: TIME 6099.76 LOAD: AVG 0.32935 MAX 0.356264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6099.76 LOAD: AVG 0.32935 MAX 0.356264 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6099.76 LOAD: AVG 0.32935 MAX 0.347147 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6099.77 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6099.77 PRESSURE: 39351500 -220.275 208.894 -149.425 208.894 467.305 20.591 -149.425 20.591 -305.811 GPRESSURE: 39351500 -249.985 80.419 -253.745 151.268 413.049 -52.2517 -321.025 -5.25036 -199.459 PRESSAVG: 39351500 -25.7224 -24.6879 -18.6728 -24.6879 1.3592 -15.1936 -18.6728 -15.1936 26.8478 GPRESSAVG: 39351500 -24.5721 -22.2818 -18.8792 -24.6114 1.35192 -17.1229 -20.0506 -16.1938 26.4268 TIMING: 39351500 CPU: 6098.8, 0.00930293/step Wall: 6098.8, 0.00930293/step, 27.5173 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39351500 1960.1223 10337.7109 6944.1340 80.1515 -81483.7949 683.6928 0.0000 0.0000 24381.9219 -37096.0616 309.8486 -61477.9835 -36921.5067 310.4023 -19.5937 -12.1315 350986.2832 0.8282 1.0689 PRESSURE: 39352000 230.668 188.504 -235.013 188.504 293.22 56.7123 -235.013 56.7123 -15.4004 GPRESSURE: 39352000 232.87 306.654 -306.921 248.807 368.781 -64.1703 -195.202 169.22 -25.0553 PRESSAVG: 39352000 -51.7092 -7.18707 -19.8685 -7.18707 65.3067 -11.7253 -19.8685 -11.7253 4.10842 GPRESSAVG: 39352000 -51.5645 -6.85457 -18.9906 -7.46104 66.063 -12.3999 -17.5224 -11.2259 3.35408 TIMING: 39352000 CPU: 6103.46, 0.00932384/step Wall: 6103.46, 0.00932384/step, 27.5778 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39352000 1853.1264 10339.1365 6930.4444 98.9166 -81412.2241 548.9796 0.0000 0.0000 24420.5143 -37221.1062 310.3391 -61641.6206 -37037.8845 309.9301 169.4958 192.1984 350380.7208 5.9020 5.9509 PRESSURE: 39352500 455.108 280.942 -699.777 280.942 -211.049 15.0033 -699.777 15.0033 -493.399 GPRESSURE: 39352500 404.75 86.9882 -623.518 185.273 -204.275 48.8403 -369.219 60.7893 -374.105 PRESSAVG: 39352500 -77.2482 -61.1049 -29.0469 -61.1049 15.1339 -35.2875 -29.0469 -35.2875 -25.5002 GPRESSAVG: 39352500 -76.5458 -61.2571 -30.207 -61.0309 16.1987 -34.7863 -28.9451 -35.7166 -24.29 TIMING: 39352500 CPU: 6108.14, 0.00936818/step Wall: 6108.14, 0.00936818/step, 27.7077 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39352500 1875.6955 10526.3605 6929.7864 76.0482 -81516.2749 764.2507 0.0000 0.0000 24475.2869 -36868.8468 311.0351 -61344.1337 -36684.0404 309.8659 -83.1135 -57.8769 352025.8472 -29.2049 -28.2124 LDB: ============= START OF LOAD BALANCING ============== 6114.34 LDB: ============== END OF LOAD BALANCING =============== 6114.34 LDB: =============== DONE WITH MIGRATION ================ 6114.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6114.71 LDB: Largest compute 666 load 0.040238 is 12.3% of average load 0.328180 LDB: Average compute 0.011213 is 3.4% of average load 0.328180 LDB: TIME 6114.71 LOAD: AVG 0.32818 MAX 0.357642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6114.72 LOAD: AVG 0.32818 MAX 0.357642 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6114.72 LOAD: AVG 0.32818 MAX 0.345916 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6114.72 LDB: =============== DONE WITH MIGRATION ================ 6114.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 39353000 374.554 -298.494 -157.923 -298.494 -187.065 -261.32 -157.923 -261.32 -76.7229 GPRESSURE: 39353000 311.157 -186.482 -114.228 -80.0704 -168.166 -249.094 -141.345 -185.54 -26.84 PRESSAVG: 39353000 -20.5939 -4.82727 -16.6253 -4.82727 -10.4021 -56.1599 -16.6253 -56.1599 -0.596662 GPRESSAVG: 39353000 -21.4902 -6.25205 -18.6053 -3.06662 -11.592 -53.7147 -15.3723 -57.9259 -1.24667 TIMING: 39353000 CPU: 6112.82, 0.00935191/step Wall: 6112.82, 0.00935191/step, 27.6583 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39353000 1966.2114 10611.8465 6894.3153 83.5119 -81386.6740 653.9262 0.0000 0.0000 24702.6001 -36474.2626 313.9239 -61176.8627 -36285.5451 312.2104 36.9217 38.7169 351890.3634 -10.5309 -11.4430 PRESSURE: 39353500 49.0772 148.251 408.333 148.251 -377.9 -94.7731 408.333 -94.7731 487.458 GPRESSURE: 39353500 271.547 70.1657 532.261 -40.8462 -447.509 -111.507 395.601 -121.078 430.649 PRESSAVG: 39353500 10.9367 -48.9182 5.33502 -48.9182 44.841 -39.8251 5.33502 -39.8251 -11.9583 GPRESSAVG: 39353500 9.55708 -49.5975 5.41418 -51.6687 44.934 -41.4306 5.79922 -38.6793 -12.7908 TIMING: 39353500 CPU: 6117.45, 0.00925772/step Wall: 6117.45, 0.00925772/step, 27.3784 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39353500 1952.3791 10533.6653 6908.1904 88.8351 -81423.9541 594.8706 0.0000 0.0000 24391.1852 -36954.8284 309.9664 -61346.0136 -36770.7784 311.7472 52.8786 84.8955 350502.4717 14.6065 13.9001 PRESSURE: 39354000 161.341 -107.695 -26.1355 -107.695 352.013 69.7847 -26.1355 69.7847 66.2573 GPRESSURE: 39354000 190.82 -202.697 -4.55144 -149.081 422.353 105.833 -33.2542 -93.6108 54.4201 PRESSAVG: 39354000 -19.3489 -20.9819 -20.3929 -20.9819 2.86178 2.42999 -20.3929 2.42999 -13.2031 GPRESSAVG: 39354000 -20.1668 -22.3132 -22.2891 -19.9829 2.32388 1.89868 -22.2834 4.05764 -12.9205 TIMING: 39354000 CPU: 6122.11, 0.0093284/step Wall: 6122.11, 0.0093284/step, 27.5862 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39354000 1873.0554 10379.3223 6891.1882 90.4439 -81596.3346 786.7915 0.0000 0.0000 24623.7929 -36951.7404 312.9224 -61575.5332 -36768.8622 310.2004 193.2038 222.5312 350026.8603 -9.8967 -10.2545 PRESSURE: 39354500 50.9244 -49.1873 14.993 -49.1873 290.391 252.39 14.993 252.39 -165.178 GPRESSURE: 39354500 93.0486 -160.949 -40.8704 -117.608 286.8 202.525 -109.747 84.4034 -178.644 PRESSAVG: 39354500 -52.4521 -46.4822 -7.19938 -46.4822 2.38133 -1.73253 -7.19938 -1.73253 -9.78396 GPRESSAVG: 39354500 -52.9223 -48.3258 -7.60868 -46.8589 3.48365 -2.25348 -6.3642 -3.98392 -9.08327 TIMING: 39354500 CPU: 6126.77, 0.00932452/step Wall: 6126.77, 0.00932452/step, 27.5734 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39354500 1895.8936 10369.7870 6973.7038 97.3557 -81395.5075 577.5913 0.0000 0.0000 24491.5231 -36989.6530 311.2415 -61481.1762 -36813.7523 309.4551 58.7125 67.0680 350739.3089 -19.9516 -19.5073 LDB: ============= START OF LOAD BALANCING ============== 6129.24 LDB: ============== END OF LOAD BALANCING =============== 6129.24 LDB: =============== DONE WITH MIGRATION ================ 6129.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6129.61 LDB: Largest compute 1074 load 0.041939 is 12.8% of average load 0.328566 LDB: Average compute 0.011239 is 3.4% of average load 0.328566 LDB: TIME 6129.61 LOAD: AVG 0.328566 MAX 0.353984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6129.62 LOAD: AVG 0.328566 MAX 0.353984 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6129.62 LOAD: AVG 0.328566 MAX 0.346107 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6129.62 LDB: =============== DONE WITH MIGRATION ================ 6129.63 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39355000 WRITING COORDINATES TO RESTART FILE AT STEP 39355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39355000 -252.175 -90.9568 -158.136 -90.9568 126.716 -45.0473 -158.136 -45.0473 151.482 GPRESSURE: 39355000 -99.0584 16.5788 -28.1045 -20.6397 39.4571 44.746 -118.379 -38.6286 138.149 PRESSAVG: 39355000 -3.93735 9.94384 17.1114 9.94384 47.0932 -47.2383 17.1114 -47.2383 -0.868577 GPRESSAVG: 39355000 -4.17023 10.4535 16.9661 9.79124 44.7594 -46.859 17.2145 -48.1871 -0.714466 TIMING: 39355000 CPU: 6131.48, 0.00941748/step Wall: 6131.48, 0.00941748/step, 27.847 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39355000 1917.8191 10519.3034 6943.7157 96.8667 -81307.1625 561.5605 0.0000 0.0000 24167.9021 -37099.9951 307.1288 -61267.8971 -36929.8622 310.6839 8.6744 26.1827 350448.5777 14.0957 13.2916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39355000 PRESSURE: 39355500 304.84 -151.001 -123.738 -151.001 457.399 188.433 -123.738 188.433 197.642 GPRESSURE: 39355500 170.744 -264.892 -74.336 -24.49 508.906 305.151 -183.933 44.9299 299.077 PRESSAVG: 39355500 -25.913 -7.74266 -19.2262 -7.74266 2.69494 -27.761 -19.2262 -27.761 -7.89079 GPRESSAVG: 39355500 -25.5506 -6.04049 -20.6016 -6.99185 2.87906 -26.9009 -22.0964 -27.9526 -7.59495 TIMING: 39355500 CPU: 6136.15, 0.00932381/step Wall: 6136.15, 0.00932381/step, 27.5687 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39355500 1869.6792 10495.1641 6933.2295 97.1013 -81852.0007 739.0981 0.0000 0.0000 24348.3728 -37369.3557 309.4223 -61717.7285 -37201.2145 309.1329 319.9605 326.2425 349915.8682 -10.3696 -10.0888 PRESSURE: 39356000 233.667 70.2164 172.472 70.2164 90.2255 -145.161 172.472 -145.161 172.25 GPRESSURE: 39356000 193.165 -70.0171 199.518 33.8812 125.577 -28.7685 34.4193 -120.697 229.515 PRESSAVG: 39356000 -38.1108 -33.7815 -10.7707 -33.7815 31.2045 -0.94456 -10.7707 -0.94456 -9.09261 GPRESSAVG: 39356000 -36.6689 -33.7857 -8.30006 -33.2556 32.5632 -2.56031 -9.05191 -0.779142 -10.1941 TIMING: 39356000 CPU: 6140.8, 0.00931155/step Wall: 6140.8, 0.00931155/step, 27.5311 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39356000 1878.2197 10489.5348 6893.8504 82.9887 -81395.9163 454.2600 0.0000 0.0000 24600.4273 -36996.6354 312.6254 -61597.0627 -36815.2576 309.3417 165.3807 182.7522 350578.5506 -5.3330 -4.7666 LDB: ============= START OF LOAD BALANCING ============== 6144.19 LDB: ============== END OF LOAD BALANCING =============== 6144.19 LDB: =============== DONE WITH MIGRATION ================ 6144.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6144.56 LDB: Largest compute 3316 load 0.039575 is 12.0% of average load 0.328647 LDB: Average compute 0.011241 is 3.4% of average load 0.328647 LDB: TIME 6144.57 LOAD: AVG 0.328647 MAX 0.355102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6144.57 LOAD: AVG 0.328647 MAX 0.355102 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6144.57 LOAD: AVG 0.328647 MAX 0.34642 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6144.57 LDB: =============== DONE WITH MIGRATION ================ 6144.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 39356500 164.601 -296.596 165.901 -296.596 -318.722 3.26943 165.901 3.26943 282.996 GPRESSURE: 39356500 139.954 -245.96 297.326 -20.4142 -192.13 10.4202 18.8663 25.2229 209.111 PRESSAVG: 39356500 6.27896 -34.9755 13.6846 -34.9755 3.8652 -58.6832 13.6846 -58.6832 -12.114 GPRESSAVG: 39356500 6.97825 -34.7962 12.3167 -35.2762 4.49226 -61.0545 14.4829 -58.2151 -12.3257 TIMING: 39356500 CPU: 6145.45, 0.00929461/step Wall: 6145.45, 0.00929461/step, 27.4798 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39356500 1937.8956 10546.1294 6937.1746 97.3285 -81441.0840 629.5538 0.0000 0.0000 24201.7583 -37091.2439 307.5591 -61293.0022 -36920.0723 309.9246 42.9582 52.3118 350536.2540 -0.6566 -0.2851 PRESSURE: 39357000 -37.2562 -144.789 -187.403 -144.789 157.022 -67.4752 -187.403 -67.4752 -156.139 GPRESSURE: 39357000 -21.8515 -307.73 -409.572 59.2494 115.16 -93.0102 -45.7801 -69.0294 -106.044 PRESSAVG: 39357000 -14.5246 -35.7321 39.5615 -35.7321 7.26517 -11.4424 39.5615 -11.4424 28.2185 GPRESSAVG: 39357000 -14.3762 -35.1078 40.5921 -38.6 7.18215 -8.78937 41.4842 -11.5078 28.7255 TIMING: 39357000 CPU: 6150.12, 0.00935211/step Wall: 6150.12, 0.00935211/step, 27.6485 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39357000 1903.9305 10411.2890 6953.1612 97.0071 -81479.0654 701.7609 0.0000 0.0000 24170.7645 -37241.1523 307.1652 -61411.9168 -37071.8831 309.7914 -12.1244 -4.2453 349576.0585 6.9863 7.1772 PRESSURE: 39357500 3.44504 104.171 -91.5183 104.171 -128.653 -95.5019 -91.5183 -95.5019 -48.7944 GPRESSURE: 39357500 176.038 101.921 -132.295 99.2824 -198.873 -208.837 -22.2105 89.1288 -84.9346 PRESSAVG: 39357500 -27.1697 26.5705 -4.76901 26.5705 26.7998 -9.5317 -4.76901 -9.5317 12.7111 GPRESSAVG: 39357500 -27.3189 28.0845 -3.99258 26.8647 27.4834 -11.5505 -5.64173 -10.3201 11.5063 TIMING: 39357500 CPU: 6154.79, 0.00933027/step Wall: 6154.79, 0.00933027/step, 27.5826 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39357500 1871.9371 10472.4838 6914.3718 83.3801 -81127.0366 456.2498 0.0000 0.0000 24357.8549 -36970.7591 309.5428 -61328.6140 -36789.1811 310.1102 -58.0007 -35.9232 352480.5638 4.1137 3.8902 LDB: ============= START OF LOAD BALANCING ============== 6159.11 LDB: ============== END OF LOAD BALANCING =============== 6159.11 LDB: =============== DONE WITH MIGRATION ================ 6159.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6159.48 LDB: Largest compute 1140 load 0.042350 is 12.9% of average load 0.329006 LDB: Average compute 0.011234 is 3.4% of average load 0.329006 LDB: TIME 6159.49 LOAD: AVG 0.329006 MAX 0.352544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6159.49 LOAD: AVG 0.329006 MAX 0.352544 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6159.49 LOAD: AVG 0.329006 MAX 0.346245 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6159.49 LDB: =============== DONE WITH MIGRATION ================ 6159.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39358000 463.267 -310.383 -38.6577 -310.383 221.617 172.316 -38.6577 172.316 140.068 GPRESSURE: 39358000 417.336 -325.2 167.035 -398.435 302.848 35.9659 -16.9146 -11.4877 212.501 PRESSAVG: 39358000 16.1224 -37.2038 52.4255 -37.2038 -0.991235 -27.4404 52.4255 -27.4404 10.7444 GPRESSAVG: 39358000 14.8606 -37.0335 52.1204 -36.8511 0.0031777 -28.9629 51.365 -28.2841 12.67 TIMING: 39358000 CPU: 6159.46, 0.00934388/step Wall: 6159.46, 0.00934388/step, 27.6215 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39358000 1861.7689 10563.1960 6941.5842 80.5717 -81599.8791 754.8598 0.0000 0.0000 24423.7778 -36974.1207 310.3805 -61397.8985 -36806.2192 310.1330 274.9837 310.8949 350329.9075 8.6252 9.1779 PRESSURE: 39358500 -5.84679 -228.605 -128.176 -228.605 119.473 -279.649 -128.176 -279.649 153.771 GPRESSURE: 39358500 -30.1856 11.7763 -281.309 -272.846 221.03 -271.234 -106.655 -143.854 151.686 PRESSAVG: 39358500 18.6419 -13.7138 -6.97592 -13.7138 -9.86738 20.7876 -6.97592 20.7876 -7.28053 GPRESSAVG: 39358500 17.3143 -13.2232 -7.16302 -16.1722 -8.68003 19.809 -5.74412 24.3679 -8.77574 TIMING: 39358500 CPU: 6164.13, 0.00934214/step Wall: 6164.13, 0.00934214/step, 27.6151 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39358500 1873.4420 10496.0157 6969.3602 91.3973 -81351.7033 770.7673 0.0000 0.0000 24268.5714 -36882.1494 308.4082 -61150.7208 -36704.1170 310.5978 89.1323 114.1768 349984.6806 0.4980 -0.0472 PRESSURE: 39359000 356.405 -492.871 66.1564 -492.871 238.323 -7.84644 66.1564 -7.84644 283.054 GPRESSURE: 39359000 418.706 -517.76 117.546 -404.649 201.012 -169.549 80.7169 218.615 332.948 PRESSAVG: 39359000 -8.02174 -45.1134 -23.2569 -45.1134 14.9788 3.8564 -23.2569 3.8564 -23.2491 GPRESSAVG: 39359000 -7.92198 -46.6129 -23.1197 -44.4774 15.1248 4.47542 -21.7155 1.54944 -25.0849 TIMING: 39359000 CPU: 6168.78, 0.00930221/step Wall: 6168.78, 0.00930221/step, 27.4958 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39359000 1894.6264 10405.9913 6880.7793 101.9848 -81144.5650 545.0981 0.0000 0.0000 24237.0777 -37079.0073 308.0079 -61316.0850 -36905.4844 310.8821 292.5940 317.5554 350691.4496 -5.4307 -5.9607 LDB: ============= START OF LOAD BALANCING ============== 6174.03 LDB: ============== END OF LOAD BALANCING =============== 6174.03 LDB: =============== DONE WITH MIGRATION ================ 6174.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6174.4 LDB: Largest compute 1140 load 0.040851 is 12.4% of average load 0.328445 LDB: Average compute 0.011250 is 3.4% of average load 0.328445 LDB: TIME 6174.41 LOAD: AVG 0.328445 MAX 0.358963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6174.41 LOAD: AVG 0.328445 MAX 0.358963 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6174.41 LOAD: AVG 0.328445 MAX 0.345865 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6174.41 LDB: =============== DONE WITH MIGRATION ================ 6174.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 39359500 288.355 -97.5907 21.2047 -97.5907 -408.15 -36.9427 21.2047 -36.9427 372.41 GPRESSURE: 39359500 219.387 -82.5688 41.3332 -223.569 -234.363 36.7087 108.082 -121.123 321.52 PRESSAVG: 39359500 23.1784 -76.3678 35.3853 -76.3678 -30.113 15.3536 35.3853 15.3536 -8.65103 GPRESSAVG: 39359500 23.5298 -76.2419 36.0051 -77.7114 -30.5657 15.8536 36.0171 13.8985 -7.30341 TIMING: 39359500 CPU: 6173.43, 0.00929888/step Wall: 6173.43, 0.00929888/step, 27.4846 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39359500 1886.1275 10248.0155 6891.9973 81.4600 -81386.2276 582.1385 0.0000 0.0000 24460.7469 -37235.7419 310.8504 -61696.4888 -37059.1874 309.4170 84.2049 102.1816 350889.0798 -5.1952 -4.7798 WRITING COORDINATES TO DCD FILE AT STEP 39360000 WRITING COORDINATES TO RESTART FILE AT STEP 39360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39360000 -331.409 -15.7655 19.8902 -15.7655 -186.482 120.932 19.8902 120.932 213.309 GPRESSURE: 39360000 -85.3578 2.13547 262.231 14.8736 -210.904 178.335 46.1106 170.577 35.4452 PRESSAVG: 39360000 -23.6941 -49.3285 10.3098 -49.3285 26.3306 -16.5651 10.3098 -16.5651 -9.70476 GPRESSAVG: 39360000 -22.5934 -48.409 10.2252 -46.05 25.6565 -17.2474 8.65714 -15.0098 -10.6188 TIMING: 39360000 CPU: 6178.09, 0.00931897/step Wall: 6178.09, 0.00931897/step, 27.5427 hours remaining, 3805.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39360000 1901.3320 10464.4485 6899.7238 87.4511 -81249.1518 395.9976 0.0000 0.0000 24243.9324 -37256.2664 308.0950 -61500.1988 -37083.2700 309.8454 -101.5273 -86.9388 350162.9734 -2.3561 -2.5185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39360000 PRESSURE: 39360500 898.309 -144.437 375.238 -144.437 146.588 93.7662 375.238 93.7662 -230.895 GPRESSURE: 39360500 869.364 -179.533 334.829 -76.0117 367.013 107.736 278.423 69.8785 -305.824 PRESSAVG: 39360500 28.0493 -86.0256 32.8148 -86.0256 2.06935 36.1931 32.8148 36.1931 21.995 GPRESSAVG: 39360500 28.089 -83.425 34.0199 -88.0788 1.61652 37.3115 31.6287 32.8754 22.5426 TIMING: 39360500 CPU: 6182.75, 0.00932331/step Wall: 6182.75, 0.00932331/step, 27.5543 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39360500 1888.8812 10411.0515 6938.9307 90.1651 -81513.1673 597.5091 0.0000 0.0000 24424.7587 -37161.8710 310.3930 -61586.6297 -36991.3509 310.1433 271.3342 310.1844 348692.1597 17.3712 17.4161 LDB: ============= START OF LOAD BALANCING ============== 6188.94 LDB: ============== END OF LOAD BALANCING =============== 6188.94 LDB: =============== DONE WITH MIGRATION ================ 6188.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6189.31 LDB: Largest compute 1140 load 0.041369 is 12.6% of average load 0.329157 LDB: Average compute 0.011231 is 3.4% of average load 0.329157 LDB: TIME 6189.31 LOAD: AVG 0.329157 MAX 0.35854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6189.32 LOAD: AVG 0.329157 MAX 0.35854 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6189.32 LOAD: AVG 0.329157 MAX 0.34609 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6189.32 LDB: =============== DONE WITH MIGRATION ================ 6189.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39361000 196.335 -66.3643 -66.0649 -66.3643 429.383 42.368 -66.0649 42.368 258.121 GPRESSURE: 39361000 143.435 -175.806 -117.06 -43.0101 512.849 -16.5004 -185.463 127.194 247.426 PRESSAVG: 39361000 17.309 -84.0129 13.8244 -84.0129 -8.70963 6.49182 13.8244 6.49182 20.5829 GPRESSAVG: 39361000 17.8675 -83.7369 12.9886 -84.8516 -10.9516 4.74111 14.0045 7.53877 21.0403 TIMING: 39361000 CPU: 6187.42, 0.00932713/step Wall: 6187.42, 0.00932713/step, 27.5643 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39361000 1906.7122 10278.1523 6951.3874 88.5425 -81450.3622 529.6605 0.0000 0.0000 24214.2586 -37481.6487 307.7179 -61695.9073 -37306.1014 309.1695 294.6130 301.2367 350895.9217 9.7274 9.3187 PRESSURE: 39361500 362.46 -168.881 -110.353 -168.881 -243.437 -139.159 -110.353 -139.159 -229.834 GPRESSURE: 39361500 399.095 -154.472 -73.2136 -132.062 -187.667 -40.3465 -187.191 -238.69 -177.303 PRESSAVG: 39361500 -0.460631 -74.4388 17.8555 -74.4388 9.86561 -19.4132 17.8555 -19.4132 -18.526 GPRESSAVG: 39361500 -2.31356 -73.0459 19.5113 -74.7908 11.7371 -19.8458 17.453 -18.6495 -18.5064 TIMING: 39361500 CPU: 6192.07, 0.00930671/step Wall: 6192.07, 0.00930671/step, 27.5026 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39361500 1900.7217 10320.5609 6943.3242 84.2869 -81456.4282 524.5600 0.0000 0.0000 24246.2694 -37436.7051 308.1247 -61682.9745 -37256.5425 308.4784 -36.9367 11.3748 349358.5410 -3.0404 -3.0276 PRESSURE: 39362000 -306.733 -131.948 -315.018 -131.948 -23.7928 37.0283 -315.018 37.0283 470.157 GPRESSURE: 39362000 -180.744 68.9175 -239.83 -14.0496 -60.7337 89.4073 -196.589 -131.526 393.55 PRESSAVG: 39362000 -25.9943 -118.241 -25.5642 -118.241 28.715 -51.594 -25.5642 -51.594 -3.76875 GPRESSAVG: 39362000 -25.7296 -117.612 -24.6662 -116.594 28.4779 -50.0271 -27.7307 -53.9955 -2.4716 TIMING: 39362000 CPU: 6196.77, 0.00940619/step Wall: 6196.77, 0.00940619/step, 27.7953 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39362000 1929.8763 10435.7052 6930.5949 84.8925 -81411.3765 447.5136 0.0000 0.0000 24453.5727 -37129.2212 310.7592 -61582.7939 -36964.0831 309.5871 46.5440 50.6908 348433.9675 -0.3493 0.0922 PRESSURE: 39362500 170.493 155.887 103.082 155.887 820.777 189.91 103.082 189.91 256.767 GPRESSURE: 39362500 226.16 151.286 130.043 140.624 671.07 124.211 11.3822 9.58649 410.759 PRESSAVG: 39362500 15.3992 -37.2151 -14.196 -37.2151 -14.382 -35.5525 -14.196 -35.5525 -4.25432 GPRESSAVG: 39362500 15.4584 -37.0002 -14.4125 -37.729 -12.8845 -35.933 -14.5315 -35.4329 -3.49343 TIMING: 39362500 CPU: 6201.48, 0.00941985/step Wall: 6201.48, 0.00941985/step, 27.8343 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39362500 1869.2228 10480.1865 6964.3714 90.3162 -81221.6259 515.5714 0.0000 0.0000 24175.1455 -37126.8120 307.2209 -61301.9576 -36957.0319 310.7435 416.0124 435.9962 349887.4353 -1.0791 -0.3065 LDB: ============= START OF LOAD BALANCING ============== 6203.95 LDB: ============== END OF LOAD BALANCING =============== 6203.95 LDB: =============== DONE WITH MIGRATION ================ 6203.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6204.33 LDB: Largest compute 656 load 0.041311 is 12.5% of average load 0.330463 LDB: Average compute 0.011287 is 3.4% of average load 0.330463 LDB: TIME 6204.33 LOAD: AVG 0.330463 MAX 0.367181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6204.33 LOAD: AVG 0.330463 MAX 0.367181 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6204.34 LOAD: AVG 0.330463 MAX 0.347754 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6204.34 LDB: =============== DONE WITH MIGRATION ================ 6204.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39363000 473.9 302.853 527.135 302.853 510.532 130.815 527.135 130.815 199.644 GPRESSURE: 39363000 535.55 283.532 468.75 284.702 544.697 160.749 331.943 -61.0873 227.619 PRESSAVG: 39363000 44.6529 -39.3301 -21.1379 -39.3301 -44.4005 -27.3416 -21.1379 -27.3416 4.50082 GPRESSAVG: 39363000 43.0701 -40.2857 -21.6258 -39.1491 -43.8658 -26.9774 -22.8778 -27.6932 4.11931 TIMING: 39363000 CPU: 6206.17, 0.00936712/step Wall: 6206.17, 0.00936712/step, 27.6772 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39363000 1888.3052 10465.0121 6944.5611 87.7167 -81643.6015 735.5201 0.0000 0.0000 24357.3385 -37165.1478 309.5362 -61522.4863 -36991.7894 309.7016 394.6920 435.9553 350067.9414 1.5844 1.1079 PRESSURE: 39363500 -168.216 191.55 189.826 191.55 -241.436 -313.774 189.826 -313.774 101.963 GPRESSURE: 39363500 -135.99 192.092 284.446 224.861 -193.405 -340.03 276.37 -165.493 135.817 PRESSAVG: 39363500 2.75046 -60.9547 -1.79531 -60.9547 54.2593 -4.07303 -1.79531 -4.07303 -24.6329 GPRESSAVG: 39363500 2.28986 -61.3662 -1.11604 -61.366 54.9838 -1.70001 -0.804626 -3.66345 -24.2365 TIMING: 39363500 CPU: 6210.82, 0.00930429/step Wall: 6210.82, 0.00930429/step, 27.4903 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39363500 1947.0314 10451.1361 6912.5040 87.1828 -81444.8297 573.9433 0.0000 0.0000 24210.7926 -37262.2395 307.6739 -61473.0321 -37082.5016 309.8176 -102.5627 -64.5259 349981.6213 10.7923 11.0124 PRESSURE: 39364000 -283.371 8.30018 -264.782 8.30018 569.326 -171.914 -264.782 -171.914 -432.308 GPRESSURE: 39364000 -209.432 268.925 -94.1574 96.0381 578.403 -167.391 -326.211 -30.4483 -425.111 PRESSAVG: 39364000 11.6376 -29.5589 -9.24659 -29.5589 -30.698 -62.8396 -9.24659 -62.8396 45.2933 GPRESSAVG: 39364000 11.8927 -29.8328 -10.6058 -29.0111 -30.5027 -65.1213 -8.12608 -62.6257 43.8567 TIMING: 39364000 CPU: 6215.48, 0.00932177/step Wall: 6215.48, 0.00932178/step, 27.5407 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39364000 1905.2431 10418.1667 6932.7376 79.0920 -81627.9400 712.2736 0.0000 0.0000 24344.5249 -37235.9020 309.3734 -61580.4270 -37055.2452 309.9267 -48.7844 -18.7134 349966.5754 8.7443 8.4156 LDB: ============= START OF LOAD BALANCING ============== 6218.87 LDB: ============== END OF LOAD BALANCING =============== 6218.87 LDB: =============== DONE WITH MIGRATION ================ 6218.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6219.24 LDB: Largest compute 656 load 0.044186 is 13.5% of average load 0.328266 LDB: Average compute 0.011219 is 3.4% of average load 0.328266 LDB: TIME 6219.25 LOAD: AVG 0.328266 MAX 0.361654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.39 MB LDB: TIME 6219.25 LOAD: AVG 0.328266 MAX 0.361654 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: TIME 6219.25 LOAD: AVG 0.328266 MAX 0.345927 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3805.39 MB LDB: ============== END OF LOAD BALANCING =============== 6219.26 LDB: =============== DONE WITH MIGRATION ================ 6219.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 39364500 14.2487 -60.3198 126.307 -60.3198 -177.56 -27.2612 126.307 -27.2612 -85.5556 GPRESSURE: 39364500 -40.1816 -224.047 222.229 49.5326 -135.197 -19.3407 118.488 100.737 -71.4447 PRESSAVG: 39364500 13.6797 -33.3313 17.5133 -33.3313 40.2553 -33.961 17.5133 -33.961 8.39368 GPRESSAVG: 39364500 13.0404 -33.7129 18.0292 -35.4468 39.1355 -34.5041 15.8882 -35.425 9.53248 TIMING: 39364500 CPU: 6220.15, 0.00933803/step Wall: 6220.15, 0.00933803/step, 27.5874 hours remaining, 3805.394531 MB of memory in use. ENERGY: 39364500 1864.7355 10481.5494 6916.2689 79.3571 -81710.4509 553.5216 0.0000 0.0000 24436.1614 -37378.8569 310.5379 -61815.0184 -37201.3356 309.7508 -82.9556 -82.2745 350848.9057 20.7762 20.5695 WRITING COORDINATES TO DCD FILE AT STEP 39365000 WRITING COORDINATES TO RESTART FILE AT STEP 39365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39365000 -282.842 50.2933 52.4893 50.2933 -318.506 231.642 52.4893 231.642 380.175 GPRESSURE: 39365000 -76.2577 42.7424 77.9259 -118.808 -365.378 77.6706 25.1307 133.461 310.136 PRESSAVG: 39365000 52.2622 -53.2798 30.3574 -53.2798 -7.75244 -17.4287 30.3574 -17.4287 -27.0794 GPRESSAVG: 39365000 51.6704 -52.1621 32.1364 -51.1149 -7.59679 -18.1131 29.5652 -18.5455 -28.9163 TIMING: 39365000 CPU: 6224.82, 0.00935018/step Wall: 6224.82, 0.00935018/step, 27.622 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39365000 1838.9162 10391.9403 6956.4556 93.5716 -81263.0122 481.4821 0.0000 0.0000 24424.0681 -37076.5783 310.3842 -61500.6464 -36890.1138 309.2836 -73.7243 -43.8330 352407.4916 5.8101 5.0524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39365000 PRESSURE: 39365500 310.184 -219.418 -50.2906 -219.418 -212.826 -277.549 -50.2906 -277.549 -48.3209 GPRESSURE: 39365500 187.433 -8.66365 -82.6485 -55.1367 -121.276 -181.786 8.74272 -312.405 -29.7128 PRESSAVG: 39365500 -38.0476 -40.5647 -62.7512 -40.5647 -3.62868 62.3621 -62.7512 62.3621 -30.8633 GPRESSAVG: 39365500 -36.9898 -38.953 -63.0965 -41.9769 -2.66498 63.8908 -62.4717 60.7035 -29.8584 TIMING: 39365500 CPU: 6229.49, 0.00933673/step Wall: 6229.49, 0.00933673/step, 27.5809 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39365500 1903.0845 10516.8655 6876.7566 82.2715 -81135.3519 402.4528 0.0000 0.0000 24376.3358 -36977.5851 309.7776 -61353.9209 -36807.5231 310.4388 16.3459 12.1482 350904.9598 -24.1799 -23.1711 LDB: ============= START OF LOAD BALANCING ============== 6233.82 LDB: ============== END OF LOAD BALANCING =============== 6233.82 LDB: =============== DONE WITH MIGRATION ================ 6233.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6234.19 LDB: Largest compute 1906 load 0.040497 is 12.3% of average load 0.328459 LDB: Average compute 0.011249 is 3.4% of average load 0.328459 LDB: TIME 6234.2 LOAD: AVG 0.328459 MAX 0.355411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6234.2 LOAD: AVG 0.328459 MAX 0.355411 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6234.2 LOAD: AVG 0.328459 MAX 0.346089 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6234.2 LDB: =============== DONE WITH MIGRATION ================ 6234.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 39366000 -120.665 207.059 -508.081 207.059 -59.7337 -23.8707 -508.081 -23.8707 59.0347 GPRESSURE: 39366000 66.2337 235.423 -317.61 296.159 -177.431 -116.919 -584.113 119.217 66.7703 PRESSAVG: 39366000 25.7571 -20.4015 -10.1544 -20.4015 9.1332 0.834561 -10.1544 0.834561 -4.22648 GPRESSAVG: 39366000 26.6773 -20.9777 -11.2737 -20.2648 9.34608 1.17788 -7.98346 1.19931 -6.02423 TIMING: 39366000 CPU: 6234.17, 0.00935283/step Wall: 6234.17, 0.00935282/step, 27.6272 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39366000 1925.5433 10561.3479 6930.2299 88.8155 -81806.2669 718.8477 0.0000 0.0000 24386.9205 -37194.5620 309.9122 -61581.4826 -37021.0866 309.8074 -40.4546 -14.8091 349545.9398 10.2213 9.9997 PRESSURE: 39366500 -668.604 -304.303 -234.809 -304.303 -513.518 3.95289 -234.809 3.95289 -211.444 GPRESSURE: 39366500 -565.279 -287.012 -257.798 -211.158 -502.071 9.06982 -192.94 -153.752 -259.303 PRESSAVG: 39366500 -8.91389 -22.6225 39.6842 -22.6225 -33.7987 17.5211 39.6842 17.5211 -1.04196 GPRESSAVG: 39366500 -8.97943 -22.4661 39.5958 -22.1825 -33.2813 18.8623 38.5546 17.7865 -0.757923 TIMING: 39366500 CPU: 6238.83, 0.00931289/step Wall: 6238.83, 0.00931289/step, 27.5079 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39366500 1868.9946 10549.5569 6945.9158 88.3020 -81539.8261 627.6941 0.0000 0.0000 24416.2228 -37043.1399 310.2845 -61459.3627 -36867.0077 310.7607 -464.5223 -442.2175 350367.2883 -14.5848 -14.3396 PRESSURE: 39367000 -387.244 108.685 82.5562 108.685 -120.009 -371.815 82.5562 -371.815 -204.791 GPRESSURE: 39367000 -264.606 -10.6526 -14.4086 -46.2843 -226.256 -443.507 -30.4697 -177.997 -160.1 PRESSAVG: 39367000 -0.155675 20.0333 -36.6207 20.0333 -6.58754 -31.6219 -36.6207 -31.6219 19.1336 GPRESSAVG: 39367000 1.31504 19.4325 -37.5962 18.194 -6.95546 -31.487 -35.9895 -31.4442 20.7439 TIMING: 39367000 CPU: 6243.46, 0.00927369/step Wall: 6243.46, 0.0092737/step, 27.3909 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39367000 1937.0100 10511.0627 6936.4587 86.9161 -81299.0562 467.7038 0.0000 0.0000 24466.8655 -36893.0395 310.9281 -61359.9050 -36709.4238 310.3427 -237.3479 -216.9874 351203.5666 4.1301 5.0345 LDB: ============= START OF LOAD BALANCING ============== 6248.71 LDB: ============== END OF LOAD BALANCING =============== 6248.71 LDB: =============== DONE WITH MIGRATION ================ 6248.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6249.09 LDB: Largest compute 656 load 0.043183 is 13.2% of average load 0.327967 LDB: Average compute 0.011246 is 3.4% of average load 0.327967 LDB: TIME 6249.09 LOAD: AVG 0.327967 MAX 0.354902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6249.09 LOAD: AVG 0.327967 MAX 0.354902 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6249.1 LOAD: AVG 0.327967 MAX 0.345745 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6249.1 LDB: =============== DONE WITH MIGRATION ================ 6249.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39367500 -496.424 -43.0522 98.9508 -43.0522 -211.544 -417.211 98.9508 -417.211 -232.443 GPRESSURE: 39367500 -418.41 96.5795 128.923 -166.797 -181.54 -405.03 301.669 -396.7 -249.765 PRESSAVG: 39367500 -38.5811 -13.7946 -3.45328 -13.7946 21.8723 -3.59164 -3.45328 -3.59164 -17.5141 GPRESSAVG: 39367500 -39.8104 -11.7295 -3.93231 -13.3881 22.4791 -3.92764 -3.06428 -3.41273 -18.7355 TIMING: 39367500 CPU: 6248.12, 0.00931864/step Wall: 6248.12, 0.00931864/step, 27.5223 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39367500 1889.4541 10451.3884 6932.7383 91.8467 -81371.6114 513.3854 0.0000 0.0000 24441.5597 -37051.2387 310.6065 -61492.7984 -36870.5620 310.4588 -313.4703 -283.2383 350996.4818 -11.4076 -12.0223 PRESSURE: 39368000 -151.398 263.922 43.8269 263.922 194.916 194.984 43.8269 194.984 396.558 GPRESSURE: 39368000 -112.156 70.6388 -12.2666 139.728 103.058 223.564 -109.049 117.093 494.612 PRESSAVG: 39368000 -19.9005 -50.5161 -19.1834 -50.5161 -9.77597 38.0567 -19.1834 38.0567 -24.237 GPRESSAVG: 39368000 -20.7862 -51.0902 -20.5937 -52.1131 -10.53 37.686 -20.579 37.7743 -22.6635 TIMING: 39368000 CPU: 6252.76, 0.00928515/step Wall: 6252.76, 0.00928515/step, 27.4221 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39368000 1892.0523 10399.2302 6933.6176 94.3421 -81455.8843 643.5211 0.0000 0.0000 24577.9075 -36915.2136 312.3392 -61493.1210 -36737.2060 311.2911 146.6917 161.8378 351415.1432 -17.9712 -17.9933 PRESSURE: 39368500 377.893 73.9289 -15.5328 73.9289 -313.259 60.5997 -15.5328 60.5997 181.625 GPRESSURE: 39368500 477.113 128.162 -116.892 -15.8461 -328.412 23.0255 179.945 101.441 241.883 PRESSAVG: 39368500 13.7673 0.192371 3.72229 0.192371 -12.2928 31.2714 3.72229 31.2714 -3.97886 GPRESSAVG: 39368500 13.9978 0.568982 1.89523 -0.126166 -11.2162 28.7901 6.48699 33.8323 -6.28733 TIMING: 39368500 CPU: 6257.42, 0.009304/step Wall: 6257.42, 0.009304/step, 27.4765 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39368500 1876.4553 10285.7620 6894.4574 90.5743 -81422.8873 582.3043 0.0000 0.0000 24439.5773 -37253.7567 310.5813 -61693.3340 -37082.7471 310.0076 82.0864 130.1947 349229.0797 -0.8348 -1.1686 LDB: ============= START OF LOAD BALANCING ============== 6263.6 LDB: ============== END OF LOAD BALANCING =============== 6263.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6263.6 LDB: ============= START OF LOAD BALANCING ============== 6263.97 LDB: Largest compute 1536 load 0.044718 is 13.6% of average load 0.329845 LDB: Average compute 0.011286 is 3.4% of average load 0.329845 LDB: TIME 6263.97 LOAD: AVG 0.329845 MAX 0.359857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6263.98 LOAD: AVG 0.329845 MAX 0.359857 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6263.98 LOAD: AVG 0.329845 MAX 0.347602 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6263.98 LDB: =============== DONE WITH MIGRATION ================ 6263.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 39369000 -374.651 -130.515 -62.5461 -130.515 -260.213 148.025 -62.5461 148.025 306.492 GPRESSURE: 39369000 -386.87 -58.5043 0.264128 -168.513 -170.415 188.502 -66.047 136.485 262.308 PRESSAVG: 39369000 90.5989 7.45556 69.8661 7.45556 -58.9738 85.4621 69.8661 85.4621 21.7381 GPRESSAVG: 39369000 91.6482 6.79307 71.8578 8.28193 -60.6749 85.355 67.6244 83.4986 24.7669 TIMING: 39369000 CPU: 6262.08, 0.00933178/step Wall: 6262.08, 0.00933178/step, 27.5573 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39369000 1896.5277 10448.8284 6882.4660 99.3013 -81350.1473 491.0204 0.0000 0.0000 24300.6385 -37231.3649 308.8157 -61532.0035 -37061.3071 308.7293 -109.4573 -98.3256 349852.2490 17.7877 18.5801 PRESSURE: 39369500 -120.735 -50.0307 -2.66029 -50.0307 123.023 75.4201 -2.66029 75.4201 -353.599 GPRESSURE: 39369500 13.7801 -111.109 60.7934 103.228 109.083 -40.4119 -136.536 1.21619 -401.533 PRESSAVG: 39369500 -38.347 21.4347 55.9135 21.4347 67.1667 7.6625 55.9135 7.6625 -10.5335 GPRESSAVG: 39369500 -37.7489 21.0337 56.6115 18.664 66.3389 7.02515 55.8917 8.9609 -10.5869 TIMING: 39369500 CPU: 6266.76, 0.00935209/step Wall: 6266.76, 0.00935209/step, 27.6159 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39369500 1872.7876 10305.7520 6874.1726 94.4342 -81507.7301 563.9889 0.0000 0.0000 24363.8911 -37432.7037 309.6195 -61796.5949 -37262.7878 309.0224 -117.1036 -92.8901 349151.8519 6.0954 6.0010 WRITING COORDINATES TO DCD FILE AT STEP 39370000 WRITING COORDINATES TO RESTART FILE AT STEP 39370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39370000 -322.794 -97.7816 35.7773 -97.7816 22.1882 -132.61 35.7773 -132.61 817.01 GPRESSURE: 39370000 -199.474 72.6072 -100.036 62.9343 -53.5354 -145.519 166.695 15.8967 778.199 PRESSAVG: 39370000 -62.7737 0.487195 -6.16555 0.487195 27.406 27.9904 -6.16555 27.9904 -20.1358 GPRESSAVG: 39370000 -64.2359 -1.93409 -8.34025 2.91198 27.9654 27.9571 -4.9662 29.9388 -20.1085 TIMING: 39370000 CPU: 6271.44, 0.00936337/step Wall: 6271.44, 0.00936337/step, 27.648 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39370000 1843.9681 10519.9808 6882.6209 83.9253 -81571.6077 704.8608 0.0000 0.0000 24320.8395 -37215.4123 309.0724 -61536.2518 -37047.2476 309.5392 172.1345 175.0630 349886.9386 -18.5012 -18.7930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39370000 PRESSURE: 39370500 -250.006 165.384 169.791 165.384 -7.46748 150.487 169.791 150.487 126.136 GPRESSURE: 39370500 -300.101 68.3353 128.768 115.991 218.11 94.6951 44.5529 259.297 58.9962 PRESSAVG: 39370500 -62.6806 -27.7 40.0078 -27.7 79.6613 -18.2564 40.0078 -18.2564 0.401801 GPRESSAVG: 39370500 -63.3446 -28.1094 40.3086 -27.0646 78.3073 -17.0841 37.6547 -18.7331 0.771219 TIMING: 39370500 CPU: 6276.11, 0.00933438/step Wall: 6276.11, 0.00933438/step, 27.561 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39370500 1914.9030 10454.3812 6861.1710 99.0234 -81712.6356 771.8582 0.0000 0.0000 24635.5741 -36975.7247 313.0721 -61611.2988 -36788.8056 310.3520 -43.7790 -7.6649 350275.7597 5.7941 5.2446 LDB: ============= START OF LOAD BALANCING ============== 6278.57 LDB: ============== END OF LOAD BALANCING =============== 6278.57 LDB: =============== DONE WITH MIGRATION ================ 6278.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6278.94 LDB: Largest compute 1140 load 0.042454 is 12.9% of average load 0.329577 LDB: Average compute 0.011233 is 3.4% of average load 0.329577 LDB: TIME 6278.95 LOAD: AVG 0.329577 MAX 0.360837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6278.95 LOAD: AVG 0.329577 MAX 0.360837 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6278.95 LOAD: AVG 0.329577 MAX 0.347177 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6278.95 LDB: =============== DONE WITH MIGRATION ================ 6278.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 39371000 300.93 -17.8793 93.6046 -17.8793 -141.573 158.402 93.6046 158.402 66.0748 GPRESSURE: 39371000 133.87 33.2341 -25.548 -168.069 -53.6686 251.21 43.1504 159.476 119.258 PRESSAVG: 39371000 14.9328 -12.3932 92.2146 -12.3932 30.9145 12.1762 92.2146 12.1762 -12.1334 GPRESSAVG: 39371000 14.3894 -11.903 92.0364 -11.9813 29.3535 12.7968 91.7054 11.7506 -11.7214 TIMING: 39371000 CPU: 6280.76, 0.00930786/step Wall: 6280.76, 0.00930786/step, 27.4815 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39371000 1890.3717 10404.9323 6913.0146 95.8020 -81636.6116 742.9659 0.0000 0.0000 24509.6307 -37079.8943 311.4716 -61589.5250 -36902.6050 310.5974 75.1438 66.4865 349828.7183 11.2380 10.6738 PRESSURE: 39371500 -137.308 -203.579 -102.318 -203.579 -238.785 -62.5261 -102.318 -62.5261 126.658 GPRESSURE: 39371500 18.529 -114.08 -119.879 -151.322 -308.06 22.6225 -57.0575 19.2865 89.0947 PRESSAVG: 39371500 -40.0377 12.1398 2.72969 12.1398 5.12627 1.22206 2.72969 1.22206 -21.2613 GPRESSAVG: 39371500 -38.3033 12.7856 2.13161 12.599 4.14779 0.376922 4.09973 0.663005 -20.9061 TIMING: 39371500 CPU: 6285.41, 0.00930598/step Wall: 6285.41, 0.00930598/step, 27.4746 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39371500 1940.8653 10472.4327 6931.6731 76.9406 -81526.4194 726.1359 0.0000 0.0000 24387.3767 -36990.9951 309.9180 -61378.3718 -36813.0486 309.9464 -83.1450 -66.8119 351945.9721 -18.7243 -18.3539 PRESSURE: 39372000 184.823 -14.9032 -0.816976 -14.9032 -15.9618 -56.7377 -0.816976 -56.7377 63.1497 GPRESSURE: 39372000 237.003 45.4653 73.8852 -172.672 42.1297 100.504 -193.398 133.308 -0.0401723 PRESSAVG: 39372000 10.9464 -7.87938 12.6392 -7.87938 20.6448 13.1627 12.6392 13.1627 29.1124 GPRESSAVG: 39372000 10.6592 -9.39683 14.312 -9.69929 20.8949 14.7198 12.6192 14.1528 28.9894 TIMING: 39372000 CPU: 6290.06, 0.00928571/step Wall: 6290.06, 0.00928571/step, 27.4135 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39372000 1894.6435 10564.3909 6958.2117 95.5116 -81566.1010 776.3053 0.0000 0.0000 24389.3707 -36887.6673 309.9433 -61277.0379 -36725.2711 310.8418 77.3369 93.0309 350689.0996 20.2345 20.1811 LDB: ============= START OF LOAD BALANCING ============== 6293.45 LDB: ============== END OF LOAD BALANCING =============== 6293.45 LDB: =============== DONE WITH MIGRATION ================ 6293.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6293.83 LDB: Largest compute 1536 load 0.040486 is 12.3% of average load 0.328944 LDB: Average compute 0.011265 is 3.4% of average load 0.328944 LDB: TIME 6293.83 LOAD: AVG 0.328944 MAX 0.358128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6293.84 LOAD: AVG 0.328944 MAX 0.358128 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6293.84 LOAD: AVG 0.328944 MAX 0.346526 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6293.84 LDB: =============== DONE WITH MIGRATION ================ 6293.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 39372500 -586.108 -139.39 143.76 -139.39 206.958 -55.315 143.76 -55.315 -297.531 GPRESSURE: 39372500 -503.609 -44.7565 49.5325 -168.303 132.533 -83.1372 49.8219 -0.155024 -242.951 PRESSAVG: 39372500 10.3376 38.0518 -1.92892 38.0518 31.6998 -27.4011 -1.92892 -27.4011 5.2629 GPRESSAVG: 39372500 12.3441 36.5323 -2.28918 39.4242 31.7917 -29.5825 -3.61586 -27.6761 6.02419 TIMING: 39372500 CPU: 6294.72, 0.00933123/step Wall: 6294.72, 0.00933123/step, 27.5466 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39372500 1935.7728 10459.1854 6876.2271 87.4348 -81416.0827 677.6315 0.0000 0.0000 24262.9948 -37116.8361 308.3373 -61379.8310 -36947.5944 310.6408 -225.5604 -204.6760 350457.3048 15.7668 16.7200 PRESSURE: 39373000 -274.472 322.93 227.395 322.93 -167.876 -202.279 227.395 -202.279 -723.708 GPRESSURE: 39373000 -154.65 194.106 100.75 196.52 -163.306 -288.787 325.772 4.84987 -735.931 PRESSAVG: 39373000 -0.0838765 -3.77932 97.7807 -3.77932 -18.834 -10.2548 97.7807 -10.2548 6.1606 GPRESSAVG: 39373000 -0.529683 -3.51785 97.6931 -1.79125 -18.8497 -11.4149 99.2666 -10.6405 7.85758 TIMING: 39373000 CPU: 6299.35, 0.00925725/step Wall: 6299.35, 0.00925725/step, 27.3269 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39373000 1887.7755 10491.6560 6912.1064 83.8162 -81247.3896 381.6606 0.0000 0.0000 24408.6203 -37081.7546 310.1879 -61490.3749 -36904.2594 310.6428 -388.6855 -351.2957 351341.2420 -4.2524 -3.8406 PRESSURE: 39373500 -517.264 -150.179 -40.3343 -150.179 -150.984 -66.8521 -40.3343 -66.8521 96.1135 GPRESSURE: 39373500 -454.43 -176.136 -25.8752 -159.869 -203.677 -80.3891 186.841 -347.466 105.061 PRESSAVG: 39373500 -7.73287 -9.73672 34.6289 -9.73672 -74.2219 -15.5763 34.6289 -15.5763 -8.98216 GPRESSAVG: 39373500 -6.84142 -9.6768 34.9708 -11.0297 -72.287 -16.3585 33.2521 -14.0759 -9.92089 TIMING: 39373500 CPU: 6304, 0.00929115/step Wall: 6304, 0.00929115/step, 27.4257 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39373500 1919.5149 10471.4109 6916.3621 95.0324 -81427.4632 571.4659 0.0000 0.0000 24340.6668 -37113.0103 309.3244 -61453.6772 -36940.1769 309.7849 -190.7115 -184.3488 351584.7605 -30.3123 -29.6831 LDB: ============= START OF LOAD BALANCING ============== 6308.32 LDB: ============== END OF LOAD BALANCING =============== 6308.32 LDB: =============== DONE WITH MIGRATION ================ 6308.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6308.7 LDB: Largest compute 1536 load 0.040785 is 12.4% of average load 0.328995 LDB: Average compute 0.011225 is 3.4% of average load 0.328995 LDB: TIME 6308.7 LOAD: AVG 0.328995 MAX 0.359935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6308.7 LOAD: AVG 0.328995 MAX 0.359935 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6308.7 LOAD: AVG 0.328995 MAX 0.345574 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6308.71 LDB: =============== DONE WITH MIGRATION ================ 6308.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 39374000 -271.541 130.681 405.994 130.681 -475.322 -49.1853 405.994 -49.1853 -241.915 GPRESSURE: 39374000 -384.91 84.6793 299.956 228.644 -500.925 -179.423 617.152 -180.587 -96.586 PRESSAVG: 39374000 -14.2946 -46.9325 32.3176 -46.9325 25.5728 17.3402 32.3176 17.3402 5.04353 GPRESSAVG: 39374000 -15.8771 -45.1472 33.1001 -46.5265 25.7608 18.6904 33.7031 15.92 6.31386 TIMING: 39374000 CPU: 6308.65, 0.00930885/step Wall: 6308.65, 0.00930885/step, 27.4766 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39374000 1839.4237 10351.5501 6927.4632 92.1784 -81335.5300 459.8619 0.0000 0.0000 24363.1892 -37301.8637 309.6106 -61665.0528 -37127.0700 309.5612 -329.5928 -327.4737 351437.3817 5.4406 5.3992 PRESSURE: 39374500 684.775 164.722 -71.202 164.722 369.547 329.485 -71.202 329.485 85.1385 GPRESSURE: 39374500 584.547 125.565 -128.874 72.9636 508.658 229.25 51.8174 302.755 152.788 PRESSAVG: 39374500 46.3357 21.608 72.3718 21.608 7.51085 -24.9763 72.3718 -24.9763 21.4897 GPRESSAVG: 39374500 46.6239 23.3655 71.0681 19.9403 7.43598 -24.4556 73.1909 -24.5359 20.638 TIMING: 39374500 CPU: 6313.3, 0.00928718/step Wall: 6313.3, 0.00928718/step, 27.4114 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39374500 1866.7301 10380.3815 6906.6739 91.1220 -81628.7501 787.9672 0.0000 0.0000 24469.6501 -37126.2254 310.9635 -61595.8755 -36947.4637 309.3179 379.8201 415.3309 349566.2893 25.1121 24.8993 WRITING COORDINATES TO DCD FILE AT STEP 39375000 WRITING COORDINATES TO RESTART FILE AT STEP 39375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39375000 -583.981 217.653 -262.492 217.653 -124.566 121.559 -262.492 121.559 -593.657 GPRESSURE: 39375000 -458.9 -70.38 -219.459 139.585 -104.508 157.051 56.9479 41.8749 -704.574 PRESSAVG: 39375000 50.7534 -3.14994 -47.2837 -3.14994 3.07041 -61.7234 -47.2837 -61.7234 11.6705 GPRESSAVG: 39375000 51.611 -5.02827 -46.7388 -2.95809 1.37017 -63.7426 -48.4191 -62.3226 9.56993 TIMING: 39375000 CPU: 6317.99, 0.00938784/step Wall: 6317.99, 0.00938784/step, 27.7072 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39375000 1889.1116 10389.2654 6889.8628 89.7729 -81278.1028 316.5650 0.0000 0.0000 24368.0801 -37335.4450 309.6727 -61703.5251 -37164.7035 309.4312 -434.0680 -422.6604 350271.1149 21.8315 20.8504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39375000 LDB: ============= START OF LOAD BALANCING ============== 6323.24 LDB: ============== END OF LOAD BALANCING =============== 6323.24 LDB: =============== DONE WITH MIGRATION ================ 6323.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6323.61 LDB: Largest compute 832 load 0.042431 is 12.9% of average load 0.328830 LDB: Average compute 0.011263 is 3.4% of average load 0.328830 LDB: TIME 6323.62 LOAD: AVG 0.32883 MAX 0.361245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6323.62 LOAD: AVG 0.32883 MAX 0.361245 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6323.62 LOAD: AVG 0.32883 MAX 0.346664 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6323.63 LDB: =============== DONE WITH MIGRATION ================ 6323.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 39375500 140.156 -270.607 121.975 -270.607 14.5896 -369.481 121.975 -369.481 138.359 GPRESSURE: 39375500 95.7897 -377.549 118.042 -214.8 -62.4971 -516.483 100.966 -193.572 284.207 PRESSAVG: 39375500 25.5289 -42.7393 -42.49 -42.7393 -19.783 20.9429 -42.49 20.9429 -24.7017 GPRESSAVG: 39375500 24.9362 -41.6239 -42.4478 -42.853 -20.7502 21.804 -41.167 22.2138 -22.7276 TIMING: 39375500 CPU: 6322.66, 0.00933561/step Wall: 6322.66, 0.00933561/step, 27.5517 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39375500 1921.5014 10479.2662 6865.2525 89.1059 -81287.4466 409.0191 0.0000 0.0000 24334.7720 -37188.5295 309.2494 -61523.3015 -37016.2196 309.0112 97.7016 105.8331 349478.0009 -6.3186 -6.1805 PRESSURE: 39376000 573.939 131.478 -98.2202 131.478 -3.929 -230.887 -98.2202 -230.887 51.4857 GPRESSURE: 39376000 623.564 99.5833 -126.207 12.6702 -8.05952 -176.553 83.7004 -384.405 4.94438 PRESSAVG: 39376000 85.9765 12.3475 -27.2422 12.3475 -25.6529 20.2966 -27.2422 20.2966 -2.36725 GPRESSAVG: 39376000 85.7026 10.6647 -25.2239 12.2666 -24.4443 21.145 -28.7608 20.4034 -3.56678 TIMING: 39376000 CPU: 6327.32, 0.00932138/step Wall: 6327.32, 0.00932138/step, 27.5084 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39376000 1904.6984 10489.2889 6896.9567 96.0469 -81391.3805 603.1288 0.0000 0.0000 24337.2220 -37064.0389 309.2806 -61401.2609 -36886.0105 310.0184 207.1653 206.8162 349509.1984 19.3188 19.2305 PRESSURE: 39376500 424.157 -61.1725 -111.909 -61.1725 44.288 -63.5882 -111.909 -63.5882 644.925 GPRESSURE: 39376500 455.178 -177.261 -29.0996 7.27442 65.5289 -199.524 23.6578 -45.2435 649.331 PRESSAVG: 39376500 24.2944 6.30023 6.36514 6.30023 -16.9404 -16.2743 6.36514 -16.2743 -1.47032 GPRESSAVG: 39376500 23.3116 6.36726 5.32311 5.20611 -18.7009 -18.7736 7.14776 -14.4958 -1.62954 TIMING: 39376500 CPU: 6331.98, 0.00932078/step Wall: 6331.98, 0.00932078/step, 27.5054 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39376500 1949.4765 10535.4332 6884.1433 95.6955 -81739.7486 752.2281 0.0000 0.0000 24566.9227 -36955.8493 312.1997 -61522.7720 -36772.9558 309.8693 371.1232 390.0124 349336.0364 1.9612 0.9937 LDB: ============= START OF LOAD BALANCING ============== 6338.16 LDB: ============== END OF LOAD BALANCING =============== 6338.16 LDB: =============== DONE WITH MIGRATION ================ 6338.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6338.53 LDB: Largest compute 166 load 0.040787 is 12.4% of average load 0.329766 LDB: Average compute 0.011233 is 3.4% of average load 0.329766 LDB: TIME 6338.54 LOAD: AVG 0.329766 MAX 0.362585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6338.54 LOAD: AVG 0.329766 MAX 0.362585 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6338.54 LOAD: AVG 0.329766 MAX 0.347697 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6338.54 LDB: =============== DONE WITH MIGRATION ================ 6338.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 39377000 319.822 100.785 211.247 100.785 353.147 51.4628 211.247 51.4628 -225.851 GPRESSURE: 39377000 385.908 4.58262 187.224 174.243 328.176 -88.2287 75.7829 1.91217 -247.095 PRESSAVG: 39377000 -0.598614 -55.9766 27.5802 -55.9766 -6.42532 -37.5446 27.5802 -37.5446 15.337 GPRESSAVG: 39377000 0.920764 -57.2763 28.4394 -57.8894 -6.42142 -35.4725 25.8409 -36.2579 15.5185 TIMING: 39377000 CPU: 6336.64, 0.00932934/step Wall: 6336.64, 0.00932934/step, 27.5293 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39377000 1903.5545 10531.1104 6893.9357 89.0353 -81557.2353 607.0340 0.0000 0.0000 24543.7695 -36988.7959 311.9054 -61532.5654 -36806.8839 310.4480 149.0393 155.6630 350829.8557 2.7710 3.3393 PRESSURE: 39377500 208.097 -157.957 185.528 -157.957 273.557 -160.241 185.528 -160.241 202.44 GPRESSURE: 39377500 129.871 -74.2757 111.156 -361.113 302.061 -123.579 143.051 -137.384 292.931 PRESSAVG: 39377500 54.5826 -62.9627 9.633 -62.9627 -62.5015 -48.8361 9.633 -48.8361 21.8776 GPRESSAVG: 39377500 54.6017 -61.8718 7.96033 -62.0072 -64.0398 -48.8849 9.87112 -49.3306 22.3828 TIMING: 39377500 CPU: 6341.32, 0.00935459/step Wall: 6341.32, 0.00935459/step, 27.6025 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39377500 1863.6334 10477.4538 6861.4338 92.9978 -81629.8617 820.5288 0.0000 0.0000 24655.9065 -36857.9075 313.3305 -61513.8139 -36675.1034 310.8278 228.0311 241.6214 350392.2897 4.6529 4.3149 PRESSURE: 39378000 532.023 -182.315 -361.182 -182.315 238.079 -93.4586 -361.182 -93.4586 189.818 GPRESSURE: 39378000 542.285 -154.403 -339.835 -120.956 117.711 -130.334 -480.764 -150.837 401.775 PRESSAVG: 39378000 34.2883 -9.87868 29.8348 -9.87868 -13.6489 -37.0427 29.8348 -37.0427 -24.1457 GPRESSAVG: 39378000 34.027 -8.97333 31.4425 -9.63719 -12.5705 -36.4494 28.2797 -38.678 -23.0166 TIMING: 39378000 CPU: 6346.02, 0.0094087/step Wall: 6346.02, 0.0094087/step, 27.7609 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39378000 1884.1467 10409.2907 6831.6898 82.8178 -81709.4784 802.2387 0.0000 0.0000 24495.1993 -37204.0953 311.2882 -61699.2946 -37024.8009 309.6488 319.9731 353.9233 348890.5568 -1.1688 -0.5200 PRESSURE: 39378500 267.366 -179.637 403.295 -179.637 449.423 0.0457047 403.295 0.0457048 253.694 GPRESSURE: 39378500 370.652 -368.601 224.534 -243.639 468.896 89.3029 361.657 -5.89263 186.273 PRESSAVG: 39378500 -52.1265 -12.5137 8.08328 -12.5137 -18.0839 -8.14009 8.08328 -8.14009 -12.4388 GPRESSAVG: 39378500 -49.588 -13.8557 8.02816 -12.3893 -18.4828 -6.59266 7.99477 -6.89058 -12.3236 TIMING: 39378500 CPU: 6350.72, 0.00940086/step Wall: 6350.72, 0.00940086/step, 27.7365 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39378500 1842.1746 10420.1377 6913.0391 83.7594 -81391.7002 569.1524 0.0000 0.0000 24252.9021 -37310.5350 308.2090 -61563.4371 -37136.5945 308.9095 323.4944 341.9404 349235.3968 -27.5497 -26.7981 LDB: ============= START OF LOAD BALANCING ============== 6353.19 LDB: ============== END OF LOAD BALANCING =============== 6353.19 LDB: =============== DONE WITH MIGRATION ================ 6353.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6353.56 LDB: Largest compute 454 load 0.042260 is 12.8% of average load 0.331023 LDB: Average compute 0.011302 is 3.4% of average load 0.331023 LDB: TIME 6353.57 LOAD: AVG 0.331023 MAX 0.357998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6353.57 LOAD: AVG 0.331023 MAX 0.357998 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6353.57 LOAD: AVG 0.331023 MAX 0.34896 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6353.57 LDB: =============== DONE WITH MIGRATION ================ 6353.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39379000 -134.967 -56.1961 -227.066 -56.1961 -188.145 160.428 -227.066 160.428 -164.042 GPRESSURE: 39379000 -43.9903 68.8567 -45.6753 -129.095 -184.16 143.98 -268.772 92.777 -193.308 PRESSAVG: 39379000 117.553 -36.0937 66.2053 -36.0937 -98.7224 -19.2739 66.2053 -19.2739 28.7347 GPRESSAVG: 39379000 116.111 -33.8527 66.7721 -37.0413 -97.5312 -19.2779 68.1691 -19.5471 28.6894 TIMING: 39379000 CPU: 6355.42, 0.00940014/step Wall: 6355.42, 0.00940014/step, 27.733 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39379000 1920.0156 10483.3243 6886.9405 87.4885 -81232.8498 488.1291 0.0000 0.0000 24355.8878 -37011.0640 309.5178 -61366.9519 -36831.5099 310.0829 -162.3848 -140.4861 348965.3703 15.8552 15.7564 PRESSURE: 39379500 -235.033 -181.882 267.569 -181.882 -88.6078 -275.498 267.569 -275.498 16.6697 GPRESSURE: 39379500 -219.699 -29.7686 372.796 -28.7358 -25.1402 -295.765 146.442 -48.5242 -5.15052 PRESSAVG: 39379500 92.4226 -24.9083 60.2693 -24.9083 -45.0168 -29.8354 60.2693 -29.8354 22.91 GPRESSAVG: 39379500 93.3134 -25.8979 57.664 -21.9969 -43.5627 -31.5234 61.5503 -31.6707 23.3247 TIMING: 39379500 CPU: 6360.08, 0.00931757/step Wall: 6360.08, 0.00931757/step, 27.4881 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39379500 1932.0891 10415.7050 6920.6546 104.3793 -81303.3094 489.7112 0.0000 0.0000 24508.7332 -36932.0370 311.4602 -61440.7702 -36748.0356 311.1962 -102.3238 -83.3298 349702.4788 23.4386 24.3585 WRITING COORDINATES TO DCD FILE AT STEP 39380000 WRITING COORDINATES TO RESTART FILE AT STEP 39380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39380000 -315.872 -15.8675 -499.818 -15.8675 -371.285 438.771 -499.818 438.771 53.6343 GPRESSURE: 39380000 -248.358 -224.739 -559.379 30.3928 -383.558 472.562 -321.124 348.902 -21.0122 PRESSAVG: 39380000 61.307 -16.8474 -12.6362 -16.8474 -54.8022 -74.9047 -12.6362 -74.9047 -16.4929 GPRESSAVG: 39380000 61.0059 -18.9061 -10.3928 -15.5794 -54.7426 -72.6877 -12.1759 -74.6232 -15.8193 TIMING: 39380000 CPU: 6364.75, 0.00933954/step Wall: 6364.75, 0.00933954/step, 27.5516 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39380000 1908.5313 10501.4996 6920.6575 87.4388 -81226.6388 320.4196 0.0000 0.0000 24305.1633 -37182.9287 308.8732 -61488.0919 -37007.7973 310.1670 -211.1744 -217.6426 352275.5506 -3.3293 -3.1853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39380000 LDB: ============= START OF LOAD BALANCING ============== 6368.16 LDB: ============== END OF LOAD BALANCING =============== 6368.16 LDB: =============== DONE WITH MIGRATION ================ 6368.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6368.54 LDB: Largest compute 3084 load 0.043696 is 13.3% of average load 0.329284 LDB: Average compute 0.011257 is 3.4% of average load 0.329284 LDB: TIME 6368.54 LOAD: AVG 0.329284 MAX 0.356894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6368.54 LOAD: AVG 0.329284 MAX 0.356894 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6368.55 LOAD: AVG 0.329284 MAX 0.347076 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6368.55 LDB: =============== DONE WITH MIGRATION ================ 6368.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 39380500 -8.60345 501.491 385.595 501.491 344.901 -62.0448 385.595 -62.0448 -135.752 GPRESSURE: 39380500 -17.6514 442.069 211.197 519.257 306.801 -17.5471 490.561 -160.149 -48.5716 PRESSAVG: 39380500 19.3452 -35.4127 3.59706 -35.4127 -26.3766 -33.2936 3.59706 -33.2936 4.7527 GPRESSAVG: 39380500 18.5887 -36.0022 1.82053 -35.3566 -26.6596 -33.9378 3.91237 -32.1461 4.69146 TIMING: 39380500 CPU: 6369.45, 0.0093953/step Wall: 6369.45, 0.0093953/step, 27.7148 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39380500 1933.7184 10521.1129 6921.2417 93.4370 -81801.4621 748.5984 0.0000 0.0000 24496.4794 -37086.8742 311.3044 -61583.3537 -36916.0471 310.2773 66.8485 80.1927 349625.9293 -0.7596 -1.1265 PRESSURE: 39381000 -721.086 -14.7188 43.2947 -14.7188 202.951 131.824 43.2947 131.824 -499.13 GPRESSURE: 39381000 -734.432 -39.7211 -41.032 -8.98834 147.251 236.382 124.043 -89.8888 -426.784 PRESSAVG: 39381000 -26.2165 -35.2155 -20.9904 -35.2155 -32.5152 -46.1931 -20.9904 -46.1931 16.7847 GPRESSAVG: 39381000 -25.3137 -35.8931 -22.0172 -35.1205 -32.2336 -46.8775 -22.9771 -45.4662 17.3257 TIMING: 39381000 CPU: 6374.12, 0.0093299/step Wall: 6374.12, 0.0093299/step, 27.5206 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39381000 1874.8983 10420.4962 6934.9178 88.4301 -81459.3665 606.5710 0.0000 0.0000 24603.4426 -36930.6105 312.6638 -61534.0531 -36750.1533 310.2183 -339.0886 -337.9885 350474.5887 -13.9823 -13.4072 PRESSURE: 39381500 99.8525 -168.659 -123.555 -168.659 720.985 -226.412 -123.555 -226.412 -268.305 GPRESSURE: 39381500 216.893 -243.642 -260.057 50.5025 558.304 -240.781 -191.412 -163.967 -170.393 PRESSAVG: 39381500 10.0264 10.1755 7.3533 10.1755 -64.4408 -48.6314 7.3533 -48.6314 -41.8967 GPRESSAVG: 39381500 10.3238 10.5128 5.79014 10.2437 -63.1711 -49.9804 7.95698 -47.8461 -40.8234 TIMING: 39381500 CPU: 6378.77, 0.00930925/step Wall: 6378.77, 0.00930925/step, 27.4584 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39381500 1924.4516 10459.2745 6920.3514 93.9924 -81311.7568 757.9024 0.0000 0.0000 24474.8830 -36680.9015 311.0300 -61155.7845 -36503.7371 311.8323 184.1775 201.6012 350626.7808 -32.1037 -31.2236 LDB: ============= START OF LOAD BALANCING ============== 6383.09 LDB: ============== END OF LOAD BALANCING =============== 6383.09 LDB: =============== DONE WITH MIGRATION ================ 6383.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6383.47 LDB: Largest compute 1140 load 0.042343 is 12.8% of average load 0.329576 LDB: Average compute 0.011243 is 3.4% of average load 0.329576 LDB: TIME 6383.48 LOAD: AVG 0.329576 MAX 0.35609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6383.48 LOAD: AVG 0.329576 MAX 0.35609 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6383.48 LOAD: AVG 0.329576 MAX 0.346817 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6383.48 LDB: =============== DONE WITH MIGRATION ================ 6383.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39382000 21.6804 327.796 -29.5455 327.796 -301.979 174.672 -29.5455 174.672 -344.986 GPRESSURE: 39382000 -87.6045 339.038 -166.27 283.273 -115.341 2.73046 4.09368 103.128 -372.874 PRESSAVG: 39382000 -51.1541 27.1518 -46.3948 27.1518 28.0276 -16.1524 -46.3948 -16.1524 6.88416 GPRESSAVG: 39382000 -52.154 26.3655 -45.0689 24.9818 27.8306 -16.4067 -46.6841 -14.9025 6.27713 TIMING: 39382000 CPU: 6383.44, 0.00934725/step Wall: 6383.44, 0.00934725/step, 27.5692 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39382000 1958.8595 10554.4944 6896.8493 94.3027 -81537.2759 765.5029 0.0000 0.0000 24646.8052 -36620.4618 313.2148 -61267.2670 -36435.3429 312.3470 -208.4281 -191.9398 350792.8866 -5.4141 -6.0154 PRESSURE: 39382500 -321.914 -291.05 264.661 -291.05 -267.799 -34.1081 264.661 -34.1081 -164.657 GPRESSURE: 39382500 -330.711 -144.603 261.151 -294.133 -173.688 13.1133 225.63 66.1803 -248.039 PRESSAVG: 39382500 36.1469 -16.3136 -39.4161 -16.3136 -32.4126 -76.7113 -39.4161 -76.7113 -22.406 GPRESSAVG: 39382500 36.277 -15.7662 -40.6776 -15.0401 -32.7056 -75.919 -36.8277 -76.9302 -22.2427 TIMING: 39382500 CPU: 6388.09, 0.00928933/step Wall: 6388.09, 0.00928933/step, 27.3971 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39382500 1903.7464 10571.9177 6889.6758 86.4444 -81363.6510 579.3833 0.0000 0.0000 24449.6410 -36882.8425 310.7092 -61332.4835 -36695.3089 312.2678 -251.4566 -250.8125 351318.4652 -6.2239 -6.2238 PRESSURE: 39383000 -40.7686 25.8142 -38.376 25.8142 -720.672 -294.607 -38.376 -294.607 -683.48 GPRESSURE: 39383000 -188.072 36.231 -21.7692 -186.537 -567.331 -357.133 -244.085 -154.15 -588.033 PRESSAVG: 39383000 -8.55132 13.5718 -33.5999 13.5718 1.35143 -84.2157 -33.5999 -84.2157 -24.7116 GPRESSAVG: 39383000 -8.1529 13.9263 -32.9285 11.9789 0.419524 -85.3362 -33.6886 -83.2389 -22.3577 TIMING: 39383000 CPU: 6392.78, 0.00937622/step Wall: 6392.78, 0.00937622/step, 27.652 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39383000 1916.5268 10473.3124 6932.7600 74.8731 -81251.5081 467.6000 0.0000 0.0000 24290.0275 -37096.4084 308.6808 -61386.4359 -36921.2287 310.0840 -481.6402 -447.8120 351018.2831 -10.6372 -10.0304 LDB: ============= START OF LOAD BALANCING ============== 6398.07 LDB: ============== END OF LOAD BALANCING =============== 6398.07 LDB: =============== DONE WITH MIGRATION ================ 6398.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6398.44 LDB: Largest compute 3020 load 0.043131 is 13.1% of average load 0.329851 LDB: Average compute 0.011268 is 3.4% of average load 0.329851 LDB: TIME 6398.45 LOAD: AVG 0.329851 MAX 0.356786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6398.45 LOAD: AVG 0.329851 MAX 0.356786 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6398.45 LOAD: AVG 0.329851 MAX 0.347727 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6398.45 LDB: =============== DONE WITH MIGRATION ================ 6398.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 39383500 198.107 201.626 -410.001 201.626 -288.762 214.088 -410.001 214.088 323.91 GPRESSURE: 39383500 244.411 140.27 -403.64 -79.0628 -238.909 134.699 -390.249 -2.73675 253.065 PRESSAVG: 39383500 33.4038 -17.5135 -15.9096 -17.5135 -1.97989 7.94275 -15.9096 7.94275 -33.4622 GPRESSAVG: 39383500 32.8465 -18.095 -16.2155 -16.6046 -1.77903 9.24897 -17.4301 8.39049 -34.0123 TIMING: 39383500 CPU: 6397.49, 0.00943148/step Wall: 6397.49, 0.00943148/step, 27.8137 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39383500 2002.5794 10362.2013 6899.9198 84.6349 -81489.5950 715.9661 0.0000 0.0000 24503.5121 -36920.7815 311.3938 -61424.2936 -36737.7505 310.8451 77.7518 86.1893 349587.9082 -0.6794 -0.9816 PRESSURE: 39384000 -33.8584 -78.8462 137.301 -78.8462 -137.525 -321.217 137.301 -321.217 583.199 GPRESSURE: 39384000 85.1806 14.3024 135.637 45.6349 -191.329 -323.106 114.238 -322.584 531.925 PRESSAVG: 39384000 37.5901 -2.16004 -13.5896 -2.16004 -50.0967 -8.06847 -13.5896 -8.06847 -16.7072 GPRESSAVG: 39384000 39.7155 -1.30851 -14.1143 -1.58177 -49.1647 -8.55214 -15.7215 -10.4553 -15.279 TIMING: 39384000 CPU: 6402.17, 0.00935787/step Wall: 6402.17, 0.00935787/step, 27.5953 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39384000 1842.3888 10322.2471 6903.1115 100.8247 -81540.4041 813.9599 0.0000 0.0000 24272.6308 -37285.2412 308.4598 -61557.8720 -37116.3242 309.9415 137.2717 141.9255 351472.2365 -9.7379 -8.2427 PRESSURE: 39384500 324.108 -81.2363 -61.3042 -81.2363 51.2112 -139.086 -61.3042 -139.086 549.662 GPRESSURE: 39384500 381.008 166.41 138.28 -228.447 71.9833 -61.8139 82.1754 -64.398 499.709 PRESSAVG: 39384500 -48.4202 16.6787 18.4998 16.6787 16.5363 -11.6591 18.4998 -11.6591 17.5499 GPRESSAVG: 39384500 -46.2792 17.0749 16.5857 14.4937 15.9156 -12.2078 22.3841 -10.2797 17.1867 TIMING: 39384500 CPU: 6406.86, 0.00938203/step Wall: 6406.86, 0.00938203/step, 27.6653 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39384500 1890.7687 10470.6336 6902.1701 79.9776 -81622.2772 749.0761 0.0000 0.0000 24254.1414 -37275.5096 308.2248 -61529.6510 -37107.9904 309.3691 308.3270 317.5668 348743.3004 -4.7780 -4.3923 LDB: ============= START OF LOAD BALANCING ============== 6413.11 LDB: ============== END OF LOAD BALANCING =============== 6413.11 LDB: =============== DONE WITH MIGRATION ================ 6413.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6413.48 LDB: Largest compute 920 load 0.042035 is 12.7% of average load 0.330266 LDB: Average compute 0.011286 is 3.4% of average load 0.330266 LDB: TIME 6413.49 LOAD: AVG 0.330266 MAX 0.355464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6413.49 LOAD: AVG 0.330266 MAX 0.355464 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6413.49 LOAD: AVG 0.330266 MAX 0.347746 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6413.49 LDB: =============== DONE WITH MIGRATION ================ 6413.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39385000 WRITING COORDINATES TO RESTART FILE AT STEP 39385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39385000 -296.589 201.625 -404.309 201.625 434.238 -572.909 -404.309 -572.909 180.836 GPRESSURE: 39385000 -370.686 198.329 -430.231 138.515 610.729 -488.723 -343.495 -311.907 86.6416 PRESSAVG: 39385000 24.431 33.6014 -26.5647 33.6014 29.1475 23.3535 -26.5647 23.3535 1.36066 GPRESSAVG: 39385000 22.7622 35.0823 -25.8369 33.9308 28.0138 22.6294 -29.8892 23.5398 2.81758 TIMING: 39385000 CPU: 6411.6, 0.0094823/step Wall: 6411.6, 0.0094823/step, 27.9596 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39385000 1860.3204 10506.0023 6938.4717 83.8690 -81623.4651 566.3068 0.0000 0.0000 24311.3428 -37357.1520 308.9517 -61668.4948 -37181.3663 309.2963 106.1618 108.8951 349369.8344 18.3131 17.8645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39385000 PRESSURE: 39385500 -102.378 0.711228 -317.229 0.711228 -79.469 407.697 -317.229 407.697 -105.434 GPRESSURE: 39385500 -29.6099 3.25212 -211.972 -26.1374 27.2904 287.678 -46.0502 492.269 -186.497 PRESSAVG: 39385500 -16.7924 21.8153 -18.8509 21.8153 13.7994 30.1993 -18.8509 30.1993 16.7444 GPRESSAVG: 39385500 -15.0466 21.573 -19.8526 21.5234 12.6826 29.5296 -19.9134 29.8489 16.4925 TIMING: 39385500 CPU: 6416.29, 0.00936228/step Wall: 6416.29, 0.00936228/step, 27.6044 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39385500 1924.6560 10456.4161 6925.1936 88.0597 -81225.2527 393.1847 0.0000 0.0000 24418.5322 -37019.2104 310.3139 -61437.7426 -36853.3654 309.2717 -95.7603 -62.9390 348387.0518 4.5838 4.7095 PRESSURE: 39386000 175.836 8.44119 -21.9663 8.44119 217.929 350.4 -21.9663 350.4 126.972 GPRESSURE: 39386000 209.528 -96.7563 54.0081 -221.408 216.938 126.938 -0.470432 296.371 108.785 PRESSAVG: 39386000 77.2053 -5.09307 -35.9287 -5.09307 -0.191096 -40.4278 -35.9287 -40.4278 30.3099 GPRESSAVG: 39386000 76.3476 -7.10592 -34.0849 -4.13031 -0.26917 -39.8904 -36.6865 -41.0441 29.8664 TIMING: 39386000 CPU: 6420.96, 0.00935909/step Wall: 6420.96, 0.00935909/step, 27.5937 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39386000 1881.1308 10456.9106 6928.3197 91.1064 -81590.0315 677.1665 0.0000 0.0000 24395.0616 -37160.3360 310.0156 -61555.3975 -36978.8077 309.8329 173.5792 178.4169 350689.8777 35.7747 35.3149 PRESSURE: 39386500 -181.045 163.782 -234.242 163.782 -103.759 -156.507 -234.242 -156.507 239.826 GPRESSURE: 39386500 -61.4177 95.2218 -387.463 71.7033 -120.422 -46.8086 -164.142 -16.8436 249.69 PRESSAVG: 39386500 -11.5904 -2.00164 -91.4368 -2.00164 -6.17939 3.97951 -91.4368 3.97951 21.7251 GPRESSAVG: 39386500 -13.407 -4.04295 -91.7445 0.0979993 -5.35871 3.20357 -90.6628 2.49349 21.723 TIMING: 39386500 CPU: 6425.61, 0.00928518/step Wall: 6425.61, 0.00928518/step, 27.3745 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39386500 1908.9172 10441.4054 6905.9126 87.6283 -81527.9935 699.8802 0.0000 0.0000 24268.6866 -37215.5632 308.4096 -61484.2498 -37032.5706 309.4758 -14.9929 22.6167 351529.4156 1.3184 0.9858 LDB: ============= START OF LOAD BALANCING ============== 6428.07 LDB: ============== END OF LOAD BALANCING =============== 6428.07 LDB: =============== DONE WITH MIGRATION ================ 6428.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6428.44 LDB: Largest compute 1972 load 0.040937 is 12.5% of average load 0.328157 LDB: Average compute 0.011207 is 3.4% of average load 0.328157 LDB: TIME 6428.44 LOAD: AVG 0.328157 MAX 0.353005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6428.45 LOAD: AVG 0.328157 MAX 0.353005 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6428.45 LOAD: AVG 0.328157 MAX 0.345725 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6428.45 LDB: =============== DONE WITH MIGRATION ================ 6428.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 39387000 -355.375 24.549 61.5304 24.549 -101.058 257.085 61.5304 257.085 77.3989 GPRESSURE: 39387000 -355.744 37.0608 48.8175 39.2484 -113.589 233.28 -5.59459 181.666 130.644 PRESSAVG: 39387000 5.42304 37.5777 -58.2852 37.5777 -67.2645 32.7596 -58.2852 32.7596 19.1137 GPRESSAVG: 39387000 5.6922 36.3044 -59.0714 38.1801 -67.462 33.5668 -57.4032 33.8129 18.3367 TIMING: 39387000 CPU: 6430.28, 0.00933863/step Wall: 6430.28, 0.00933863/step, 27.5308 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39387000 1902.8598 10411.7289 6935.7222 97.5159 -81906.2394 720.8092 0.0000 0.0000 24335.0650 -37502.5383 309.2532 -61837.6034 -37327.9985 308.6701 -126.3446 -112.8964 348914.6894 -14.2426 -14.4777 PRESSURE: 39387500 -366.595 -126.26 -47.9421 -126.26 -441.021 -294.424 -47.9421 -294.424 252.916 GPRESSURE: 39387500 -282.33 -153.829 -88.8402 -106.783 -375.93 -253.984 -132.101 -109.523 218.275 PRESSAVG: 39387500 -8.33427 2.21545 -7.33467 2.21545 23.3033 -35.4614 -7.33467 -35.4614 -6.62867 GPRESSAVG: 39387500 -9.95742 3.12115 -8.37964 2.01839 25.4636 -35.1735 -8.0593 -38.1419 -4.63645 TIMING: 39387500 CPU: 6434.93, 0.00930088/step Wall: 6434.93, 0.00930088/step, 27.4182 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39387500 1902.5932 10356.8529 6926.9149 86.9223 -81452.0461 528.2797 0.0000 0.0000 24321.5800 -37328.9032 309.0818 -61650.4832 -37145.5924 309.3512 -184.8999 -146.6619 349582.5293 2.7801 3.6232 PRESSURE: 39388000 -352.741 -29.8845 28.6865 -29.8845 -609.515 -123.319 28.6865 -123.319 -502.045 GPRESSURE: 39388000 -331.077 74.4433 73.2379 89.6821 -490.875 -48.987 138.908 -217.806 -528.46 PRESSAVG: 39388000 9.76081 46.4704 -9.50065 46.4704 -1.74426 -32 -9.50065 -32 -10.7794 GPRESSAVG: 39388000 9.9325 47.7546 -9.04856 47.9046 -0.337453 -34.5305 -9.76942 -29.5395 -11.4221 TIMING: 39388000 CPU: 6439.62, 0.00937884/step Wall: 6439.62, 0.00937884/step, 27.6467 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39388000 1870.4392 10404.0662 6869.8839 104.4025 -81278.7364 320.0504 0.0000 0.0000 24172.9093 -37536.9849 307.1925 -61709.8942 -37354.5011 308.3369 -488.1003 -450.1376 348760.0874 -0.9209 -0.6090 LDB: ============= START OF LOAD BALANCING ============== 6443.02 LDB: ============== END OF LOAD BALANCING =============== 6443.02 LDB: =============== DONE WITH MIGRATION ================ 6443.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6443.4 LDB: Largest compute 3316 load 0.040471 is 12.3% of average load 0.329229 LDB: Average compute 0.011270 is 3.4% of average load 0.329229 LDB: TIME 6443.4 LOAD: AVG 0.329229 MAX 0.361762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6443.41 LOAD: AVG 0.329229 MAX 0.361762 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6443.41 LOAD: AVG 0.329229 MAX 0.347007 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6443.41 LDB: =============== DONE WITH MIGRATION ================ 6443.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 39388500 -83.2609 84.5298 -129.115 84.5298 -16.9407 141.693 -129.115 141.693 90.6128 GPRESSURE: 39388500 9.70574 -91.1011 -84.3473 41.4532 65.1905 7.39598 -292.212 -124.775 3.25258 PRESSAVG: 39388500 -7.4079 72.9328 -42.0751 72.9328 15.2359 -46.5025 -42.0751 -46.5025 22.6183 GPRESSAVG: 39388500 -6.57794 73.9571 -41.1913 73.2338 15.2034 -44.6674 -43.0267 -50.2313 23.4646 TIMING: 39388500 CPU: 6444.32, 0.00940432/step Wall: 6444.32, 0.00940432/step, 27.7206 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39388500 1894.1070 10516.8548 6860.1183 88.6460 -81453.2768 515.9934 0.0000 0.0000 24315.9553 -37261.6020 309.0103 -61577.5573 -37090.7313 308.6268 -3.1963 26.0496 348766.2953 10.1488 10.6967 PRESSURE: 39389000 309.237 -267.204 91.1116 -267.204 -334.706 -208.252 91.1116 -208.252 -343.965 GPRESSURE: 39389000 388.625 -183.983 -82.4209 -215.536 -368.25 -270.239 46.7374 -263.122 -370.099 PRESSAVG: 39389000 37.8072 -30.9843 41.1503 -30.9843 -18.2811 -50.067 41.1503 -50.067 -12.5862 GPRESSAVG: 39389000 39.6167 -31.0275 41.1634 -30.8179 -19.0207 -51.9726 40.3972 -48.144 -14.5376 TIMING: 39389000 CPU: 6448.99, 0.00935122/step Wall: 6448.99, 0.00935122/step, 27.5627 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39389000 1905.1811 10381.9779 6851.0661 85.4669 -81277.0567 525.8458 0.0000 0.0000 24327.2491 -37200.2699 309.1538 -61527.5190 -37016.9902 309.3663 -123.1447 -116.5746 349727.8074 2.3133 2.0195 PRESSURE: 39389500 -8.40523 -316.165 -203.719 -316.165 -745.947 85.803 -203.719 85.803 335.921 GPRESSURE: 39389500 91.1336 -127.591 -225.185 -264.428 -577.327 19.1664 -138.032 165.924 142.172 PRESSAVG: 39389500 21.8525 -20.4127 32.9461 -20.4127 -34.6835 -28.0594 32.9461 -28.0594 -29.8825 GPRESSAVG: 39389500 20.4039 -18.7475 32.5216 -19.7734 -35.3975 -26.9981 32.6606 -29.256 -31.3886 TIMING: 39389500 CPU: 6453.7, 0.00940266/step Wall: 6453.7, 0.00940265/step, 27.713 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39389500 1854.8638 10421.5496 6896.7467 93.2630 -81026.0905 430.5765 0.0000 0.0000 24481.8984 -36847.1924 311.1192 -61329.0909 -36676.0260 309.7055 -139.4771 -114.6737 350807.6062 -14.2379 -15.4608 LDB: ============= START OF LOAD BALANCING ============== 6458.03 LDB: ============== END OF LOAD BALANCING =============== 6458.03 LDB: =============== DONE WITH MIGRATION ================ 6458.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6458.41 LDB: Largest compute 454 load 0.041430 is 12.6% of average load 0.328231 LDB: Average compute 0.011227 is 3.4% of average load 0.328231 LDB: TIME 6458.41 LOAD: AVG 0.328231 MAX 0.353575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6458.41 LOAD: AVG 0.328231 MAX 0.353575 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6458.41 LOAD: AVG 0.328231 MAX 0.345711 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6458.42 LDB: =============== DONE WITH MIGRATION ================ 6458.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 39390000 137.522 -179.392 124.515 -179.392 -172.96 368.517 124.515 368.517 263.292 GPRESSURE: 39390000 113.518 -208.694 36.0836 -139.485 -176.451 466.604 205.868 156.808 311.988 PRESSAVG: 39390000 -14.4668 16.6351 -27.2725 16.6351 -28.3401 4.02893 -27.2725 4.02893 23.2092 GPRESSAVG: 39390000 -16.4926 17.1957 -28.3836 16.5542 -29.2577 3.13998 -27.1899 3.28396 21.82 TIMING: 39390000 CPU: 6458.37, 0.00935425/step Wall: 6458.37, 0.00935425/step, 27.5691 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39390000 1936.4385 10464.0665 6937.1685 91.8161 -81038.2439 490.1856 0.0000 0.0000 24438.5758 -36679.9929 310.5686 -61118.5687 -36508.0328 311.4825 75.9511 83.0183 351014.3153 -6.5325 -7.9768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39390000 WRITING COORDINATES TO DCD FILE AT STEP 39390000 WRITING COORDINATES TO RESTART FILE AT STEP 39390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39390500 499.136 -148.161 -382.246 -148.161 -379.337 -123.967 -382.246 -123.967 -35.7903 GPRESSURE: 39390500 389.349 -357.991 -360.841 -72.6173 -272.728 -144.771 -317.34 -58.0038 31.2097 PRESSAVG: 39390500 3.66297 21.1917 25.0276 21.1917 -10.2767 -39.231 25.0276 -39.231 6.15048 GPRESSAVG: 39390500 1.4902 20.1517 26.0967 20.5273 -8.60634 -37.8843 25.5721 -37.8208 6.15993 TIMING: 39390500 CPU: 6463.06, 0.00938432/step Wall: 6463.06, 0.00938432/step, 27.6564 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39390500 1919.0644 10392.7556 6866.7863 104.0407 -81081.2644 436.8578 0.0000 0.0000 24303.1399 -37058.6198 308.8475 -61361.7597 -36875.6679 311.6297 28.0027 49.2770 350029.6357 -0.1544 -0.3187 PRESSURE: 39391000 -232.861 37.9058 329.797 37.9058 291.679 -296.981 329.797 -296.981 -81.3129 GPRESSURE: 39391000 -264.388 20.8596 326.92 5.7656 368.014 -364.636 381.245 -356.887 -57.7287 PRESSAVG: 39391000 89.5024 13.4375 26.1603 13.4375 -56.4707 -63.0423 26.1603 -63.0423 15.66 GPRESSAVG: 39391000 90.231 12.6141 26.6668 12.6818 -55.3376 -61.9384 24.1823 -61.1986 16.0818 TIMING: 39391000 CPU: 6467.74, 0.00935072/step Wall: 6467.74, 0.00935073/step, 27.5561 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39391000 1954.2609 10496.4942 6852.1102 90.3440 -81406.1089 587.3947 0.0000 0.0000 24375.3647 -37050.1401 309.7653 -61425.5049 -36886.5595 309.8201 -7.4982 15.2992 348926.4632 16.2306 16.9918 LDB: ============= START OF LOAD BALANCING ============== 6472.99 LDB: ============== END OF LOAD BALANCING =============== 6472.99 LDB: =============== DONE WITH MIGRATION ================ 6472.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6473.36 LDB: Largest compute 166 load 0.041208 is 12.5% of average load 0.329332 LDB: Average compute 0.011242 is 3.4% of average load 0.329332 LDB: TIME 6473.37 LOAD: AVG 0.329332 MAX 0.357635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6473.37 LOAD: AVG 0.329332 MAX 0.357635 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6473.37 LOAD: AVG 0.329332 MAX 0.346792 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6473.38 LDB: =============== DONE WITH MIGRATION ================ 6473.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 39391500 -101.759 -388.54 -43.6435 -388.54 -185.68 -99.9447 -43.6435 -99.9447 89.8398 GPRESSURE: 39391500 -17.1035 -291.125 -44.6364 -196.97 -156.578 -114.974 53.8006 -3.79448 78.6351 PRESSAVG: 39391500 -51.1844 28.6489 -14.6249 28.6489 49.4079 -34.7536 -14.6249 -34.7536 -7.83001 GPRESSAVG: 39391500 -53.3115 29.2106 -15.3534 30.6308 51.2694 -35.8537 -16.7459 -32.9174 -8.59334 TIMING: 39391500 CPU: 6472.41, 0.0093375/step Wall: 6472.41, 0.0093375/step, 27.5158 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39391500 1897.3245 10484.9341 6959.2574 86.1822 -81334.9885 627.9239 0.0000 0.0000 24377.8440 -36901.5224 309.7968 -61279.3663 -36720.3433 311.0850 -65.8664 -31.6820 350376.8950 -3.2022 -3.5451 PRESSURE: 39392000 -350.814 -106.385 -401.47 -106.385 -41.6942 -11.058 -401.47 -11.058 -629.123 GPRESSURE: 39392000 -220.386 -155.267 -173.414 -64.1083 -159.902 -27.7248 -339.143 125.263 -573.496 PRESSAVG: 39392000 -34.6696 -10.7938 -24.3418 -10.7938 0.249696 -51.5328 -24.3418 -51.5328 -29.4663 GPRESSAVG: 39392000 -32.654 -11.5893 -24.2341 -10.8201 -0.658126 -52.4788 -23.476 -50.7707 -28.8875 TIMING: 39392000 CPU: 6477.08, 0.0093361/step Wall: 6477.08, 0.0093361/step, 27.5104 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39392000 1945.6908 10383.1389 6990.6882 83.7190 -81330.9603 621.8455 0.0000 0.0000 24344.2709 -36961.6070 309.3702 -61305.8779 -36783.4459 310.0124 -340.5439 -317.9283 352370.3311 -21.2954 -20.7332 PRESSURE: 39392500 441.524 -2.39394 165.085 -2.39394 -189.647 5.20359 165.085 5.20359 -288.063 GPRESSURE: 39392500 306.953 96.9306 175.938 -44.4915 -41.8314 160.131 -53.1846 102.97 -215.074 PRESSAVG: 39392500 29.6899 -36.1936 -1.25566 -36.1936 -26.9142 -42.0164 -1.25566 -42.0164 12.4825 GPRESSAVG: 39392500 27.6401 -38.4736 -0.491319 -32.1739 -26.1403 -42.5014 -2.76595 -43.7245 14.7133 TIMING: 39392500 CPU: 6481.75, 0.00933947/step Wall: 6481.75, 0.00933947/step, 27.519 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39392500 1881.5837 10471.9391 6922.0655 85.3627 -81446.2283 467.6080 0.0000 0.0000 24399.0922 -37218.5771 310.0668 -61617.6693 -37041.8955 309.9658 -12.0617 16.6827 348924.1958 5.0860 5.4044 LDB: ============= START OF LOAD BALANCING ============== 6487.93 LDB: ============== END OF LOAD BALANCING =============== 6487.93 LDB: =============== DONE WITH MIGRATION ================ 6487.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6488.31 LDB: Largest compute 832 load 0.042301 is 12.8% of average load 0.329231 LDB: Average compute 0.011267 is 3.4% of average load 0.329231 LDB: TIME 6488.31 LOAD: AVG 0.329231 MAX 0.356501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6488.31 LOAD: AVG 0.329231 MAX 0.356501 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6488.31 LOAD: AVG 0.329231 MAX 0.347105 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6488.32 LDB: =============== DONE WITH MIGRATION ================ 6488.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39393000 -19.8413 133.452 -221.159 133.452 -312.326 -103.171 -221.159 -103.171 75.9274 GPRESSURE: 39393000 -73.4627 218.327 -96.8441 360.893 -140.745 -251.811 -248.339 -33.1134 37.9064 PRESSAVG: 39393000 94.8157 21.0904 44.0548 21.0904 -48.7475 -59.6518 44.0548 -59.6518 9.40129 GPRESSAVG: 39393000 94.0383 22.4022 42.0364 20.9724 -48.309 -59.3446 44.1076 -59.288 9.37261 TIMING: 39393000 CPU: 6486.42, 0.00934391/step Wall: 6486.42, 0.00934391/step, 27.5308 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39393000 1859.6018 10483.0030 6950.2809 93.9477 -81666.0095 703.8407 0.0000 0.0000 24450.0246 -37125.3108 310.7141 -61575.3355 -36950.3367 310.4880 -85.4134 -58.7670 349542.7297 18.4898 18.3673 PRESSURE: 39393500 485.258 247.789 102.192 247.789 -132.882 -81.7701 102.192 -81.7701 310.327 GPRESSURE: 39393500 443.584 196.879 53.3535 160.932 -57.9907 -270.071 110.664 102.569 340.946 PRESSAVG: 39393500 46.6067 -14.9628 7.81176 -14.9628 -36.4359 -21.2591 7.81176 -21.2591 1.47913 GPRESSAVG: 39393500 45.932 -17.0443 7.80482 -13.4466 -38.19 -20.862 8.56233 -21.3882 1.51153 TIMING: 39393500 CPU: 6491.12, 0.0094122/step Wall: 6491.12, 0.0094122/step, 27.7307 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39393500 1888.1338 10486.9832 6904.1361 97.3261 -81872.6211 715.9977 0.0000 0.0000 24693.2304 -37086.8139 313.8048 -61780.0443 -36914.4100 310.3705 220.9012 242.1797 349667.4405 3.8833 3.0845 PRESSURE: 39394000 211.679 147.57 -91.3033 147.57 305.156 140.424 -91.3033 140.424 -46.0217 GPRESSURE: 39394000 199.085 105.964 -253.064 -2.0188 260.453 95.0111 123.044 -204.641 76.2574 PRESSAVG: 39394000 -1.04107 10.4459 -87.0419 10.4459 -37.3116 1.41123 -87.0419 1.41123 27.7002 GPRESSAVG: 39394000 -1.97911 9.57076 -87.1689 7.71921 -35.1621 0.639475 -85.7837 0.868782 26.4187 TIMING: 39394000 CPU: 6495.83, 0.00941023/step Wall: 6495.83, 0.00941023/step, 27.7236 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39394000 1903.1928 10491.3745 6890.9080 95.8097 -81520.1328 641.4621 0.0000 0.0000 24468.8880 -37028.4978 310.9538 -61497.3858 -36857.4207 310.1664 156.9376 178.5985 351196.2605 -3.5508 -3.5742 PRESSURE: 39394500 768.346 -65.6885 319.919 -65.6885 239.396 -1.81319 319.919 -1.81319 458.156 GPRESSURE: 39394500 755.431 -231.394 355.179 101.43 423.027 -83.0244 57.0359 68.5857 344.69 PRESSAVG: 39394500 16.8646 29.5378 19.8954 29.5378 -10.252 -8.53773 19.8954 -8.53773 -11.6505 GPRESSAVG: 39394500 16.814 29.9378 19.167 30.2914 -10.1394 -6.41471 19.9845 -9.4642 -12.8045 TIMING: 39394500 CPU: 6500.48, 0.00929203/step Wall: 6500.48, 0.00929203/step, 27.3741 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39394500 1848.3984 10524.6426 6892.9125 89.8998 -81704.0989 813.0850 0.0000 0.0000 24329.7022 -37205.4584 309.1850 -61535.1606 -37020.9790 310.8083 488.6326 507.7161 350072.9698 -1.6793 -2.0433 LDB: ============= START OF LOAD BALANCING ============== 6502.94 LDB: ============== END OF LOAD BALANCING =============== 6502.94 LDB: =============== DONE WITH MIGRATION ================ 6502.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6503.31 LDB: Largest compute 832 load 0.043487 is 13.2% of average load 0.329399 LDB: Average compute 0.011238 is 3.4% of average load 0.329399 LDB: TIME 6503.31 LOAD: AVG 0.329399 MAX 0.35734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6503.32 LOAD: AVG 0.329399 MAX 0.35734 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6503.32 LOAD: AVG 0.329399 MAX 0.346939 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6503.32 LDB: =============== DONE WITH MIGRATION ================ 6503.32 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39395000 WRITING COORDINATES TO RESTART FILE AT STEP 39395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39395000 -78.5845 -110.104 -114.067 -110.104 -196.347 -12.2211 -114.067 -12.2211 290.693 GPRESSURE: 39395000 -47.8833 -92.9979 -93.3246 -153.979 -170.676 173.701 2.12728 -15.4594 206.951 PRESSAVG: 39395000 73.2888 -34.8833 -78.1012 -34.8833 -45.8779 -8.45194 -78.1012 -8.45194 -1.0349 GPRESSAVG: 39395000 71.9936 -35.4881 -78.3208 -35.4524 -46.106 -9.16402 -78.9195 -7.39266 0.696235 TIMING: 39395000 CPU: 6505.14, 0.0093355/step Wall: 6505.14, 0.0093355/step, 27.5008 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39395000 1936.8274 10442.9654 6864.5973 96.1221 -81372.5918 472.4374 0.0000 0.0000 24254.3670 -37305.2753 308.2277 -61559.6423 -37132.5405 309.1487 5.2539 -3.8696 350073.7928 8.7920 8.8613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39395000 PRESSURE: 39395500 841.899 268.537 -86.5367 268.537 301.727 -56.5556 -86.5367 -56.5556 239.166 GPRESSURE: 39395500 858.578 214.767 142.825 108.958 248.58 -16.4679 -164.688 -64.7946 320.357 PRESSAVG: 39395500 103.822 -34.4851 -14.8033 -34.4851 -48.3576 -15.2575 -14.8033 -15.2575 4.61207 GPRESSAVG: 39395500 103.828 -35.179 -13.8868 -34.3492 -47.1564 -16.2189 -15.3031 -12.7421 3.41436 TIMING: 39395500 CPU: 6509.8, 0.00931259/step Wall: 6509.8, 0.00931259/step, 27.432 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39395500 1871.0818 10548.9198 6899.7674 91.1222 -81627.4668 630.4149 0.0000 0.0000 24256.9992 -37329.1615 308.2611 -61586.1607 -37151.2918 309.4463 460.9307 475.8386 349937.1335 20.0256 20.0287 PRESSURE: 39396000 492.366 -122.898 -31.1214 -122.898 462.999 323.54 -31.1214 323.54 203.179 GPRESSURE: 39396000 584.946 78.428 -92.4031 -275.115 379.972 249.937 -122.095 125.498 299.749 PRESSAVG: 39396000 58.634 17.8255 -51.6717 17.8255 -51.1573 -34.6077 -51.6717 -34.6077 13.4942 GPRESSAVG: 39396000 59.1142 17.6807 -51.5893 15.8065 -51.6013 -34.5363 -51.3071 -37.5291 15.2965 TIMING: 39396000 CPU: 6514.46, 0.00931237/step Wall: 6514.46, 0.00931237/step, 27.4301 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39396000 1887.4342 10276.9721 6892.2203 94.2568 -81897.0814 908.9258 0.0000 0.0000 24594.7612 -37242.5110 312.5534 -61837.2722 -37065.7249 310.2670 386.1812 421.5558 349159.8183 6.9903 7.6031 LDB: ============= START OF LOAD BALANCING ============== 6517.86 LDB: ============== END OF LOAD BALANCING =============== 6517.86 LDB: =============== DONE WITH MIGRATION ================ 6517.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6518.23 LDB: Largest compute 1140 load 0.040914 is 12.4% of average load 0.329202 LDB: Average compute 0.011220 is 3.4% of average load 0.329202 LDB: TIME 6518.24 LOAD: AVG 0.329202 MAX 0.362065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6518.24 LOAD: AVG 0.329202 MAX 0.362065 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6518.24 LOAD: AVG 0.329202 MAX 0.346681 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6518.24 LDB: =============== DONE WITH MIGRATION ================ 6518.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 39396500 -94.308 -95.1612 321.506 -95.1612 -268.645 13.6276 321.506 13.6276 290.084 GPRESSURE: 39396500 25.9315 -89.119 316.142 89.1069 -262.847 -13.0797 141.798 34.3315 226.956 PRESSAVG: 39396500 20.0905 -44.888 19.6017 -44.888 -11.3012 31.4963 19.6017 31.4963 0.873762 GPRESSAVG: 39396500 20.7478 -45.9928 17.6942 -42.1401 -12.4219 31.4258 20.2837 33.6819 0.841287 TIMING: 39396500 CPU: 6519.13, 0.00935607/step Wall: 6519.13, 0.00935607/step, 27.5575 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39396500 1904.4623 10437.0980 6893.9547 94.1709 -81476.5622 659.6712 0.0000 0.0000 24203.1780 -37284.0271 307.5771 -61487.2051 -37104.5885 308.3566 -24.2896 -3.3199 349836.3699 3.2210 3.0557 PRESSURE: 39397000 -262.618 86.1565 171.645 86.1565 -70.3852 -137.142 171.645 -137.142 -192.744 GPRESSURE: 39397000 -266.548 91.6171 78.2585 137.134 -32.5126 -128.766 275.93 -278.454 -131.428 PRESSAVG: 39397000 25.9422 -9.24797 8.44947 -9.24797 14.7234 2.79009 8.44947 2.79009 -14.4934 GPRESSAVG: 39397000 26.9764 -10.0378 8.48252 -8.78968 14.7931 1.96067 8.23834 1.1783 -13.3304 TIMING: 39397000 CPU: 6523.76, 0.00925837/step Wall: 6523.76, 0.00925837/step, 27.2685 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39397000 1914.2083 10506.4375 6913.7360 82.0217 -81430.6660 497.3133 0.0000 0.0000 24304.7190 -37212.2302 308.8675 -61516.9492 -37038.8182 309.5208 -175.2491 -143.4964 351077.7144 8.7241 9.4797 PRESSURE: 39397500 460.969 135.946 149.729 135.946 -177.37 67.5985 149.729 67.5985 21.2094 GPRESSURE: 39397500 542.994 -9.98532 96.9773 19.4138 -64.0843 132.674 235.642 20.7317 -100.575 PRESSAVG: 39397500 42.5435 20.528 -18.8896 20.528 -44.6862 -72.003 -18.8896 -72.003 14.0065 GPRESSAVG: 39397500 42.7337 19.884 -18.2134 19.793 -45.3082 -71.0741 -20.1586 -71.1966 14.7662 TIMING: 39397500 CPU: 6528.4, 0.00927786/step Wall: 6528.4, 0.00927786/step, 27.3246 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39397500 1892.7475 10377.9117 6897.7334 85.1403 -81397.8674 614.4142 0.0000 0.0000 24340.7389 -37189.1814 309.3253 -61529.9203 -37007.1620 310.3254 101.6029 126.1116 349947.1392 3.9546 4.0639 LDB: ============= START OF LOAD BALANCING ============== 6532.74 LDB: ============== END OF LOAD BALANCING =============== 6532.74 LDB: =============== DONE WITH MIGRATION ================ 6532.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6533.11 LDB: Largest compute 166 load 0.040839 is 12.4% of average load 0.329790 LDB: Average compute 0.011282 is 3.4% of average load 0.329790 LDB: TIME 6533.11 LOAD: AVG 0.32979 MAX 0.357786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6533.12 LOAD: AVG 0.32979 MAX 0.357786 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6533.12 LOAD: AVG 0.32979 MAX 0.347591 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6533.12 LDB: =============== DONE WITH MIGRATION ================ 6533.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 39398000 126.21 -181.922 71.8696 -181.922 -286.74 197.828 71.8696 197.828 -137.46 GPRESSURE: 39398000 119.807 -47.9594 88.1323 -315.987 -281.801 291.778 9.52912 288.822 -117.306 PRESSAVG: 39398000 28.3672 -10.8852 -31.1127 -10.8852 -55.2891 -49.176 -31.1127 -49.176 -8.87927 GPRESSAVG: 39398000 27.4716 -9.65781 -32.5174 -14.0637 -55.0695 -49.0262 -29.4463 -48.1112 -9.48466 TIMING: 39398000 CPU: 6533.07, 0.00934038/step Wall: 6533.07, 0.00934038/step, 27.5074 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39398000 1871.6457 10380.6575 6887.0684 94.8232 -81421.4636 598.0706 0.0000 0.0000 24434.6555 -37154.5427 310.5188 -61589.1982 -36982.6081 309.4846 -99.3297 -93.0998 350631.6539 -11.9337 -12.3608 PRESSURE: 39398500 -116.434 -135.299 55.3421 -135.299 -418.206 -9.35438 55.3421 -9.35438 264.912 GPRESSURE: 39398500 41.0433 -179.32 -85.8818 20.0947 -346.487 -79.4255 65.0638 -183.524 39.4253 PRESSAVG: 39398500 2.40683 14.7648 16.971 14.7648 -27.2709 -37.7452 16.971 -37.7452 -5.06132 GPRESSAVG: 39398500 3.97563 14.2837 18.5001 14.7042 -27.1741 -38.0613 17.2605 -38.8424 -3.32944 TIMING: 39398500 CPU: 6537.72, 0.00930477/step Wall: 6537.72, 0.00930477/step, 27.4013 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39398500 1902.2815 10590.1851 6924.8189 96.2541 -81363.1298 492.0495 0.0000 0.0000 24424.9672 -36932.5736 310.3957 -61357.5408 -36750.4881 310.9167 -89.9092 -88.6729 349090.5975 -9.9751 -8.8426 PRESSURE: 39399000 -128.625 -414.311 -232.146 -414.311 395.62 193.054 -232.146 193.054 -226.066 GPRESSURE: 39399000 -27.925 -279.731 -277.969 -346.374 394.154 74.642 -212.94 117.873 -205.772 PRESSAVG: 39399000 9.52568 15.9886 26.2512 15.9886 22.521 -34.9257 26.2512 -34.9257 -0.70371 GPRESSAVG: 39399000 10.1129 17.2258 25.7246 14.9469 21.8353 -33.3418 27.199 -35.2777 -0.560315 TIMING: 39399000 CPU: 6542.38, 0.00931815/step Wall: 6542.38, 0.00931815/step, 27.4394 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39399000 1899.0823 10425.0426 6904.8536 106.6680 -81525.0146 706.5826 0.0000 0.0000 24593.3938 -36889.3915 312.5360 -61482.7853 -36710.4908 311.8685 13.6429 53.4859 349343.2163 10.4476 10.4626 LDB: ============= START OF LOAD BALANCING ============== 6547.63 LDB: ============== END OF LOAD BALANCING =============== 6547.63 LDB: =============== DONE WITH MIGRATION ================ 6547.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6548 LDB: Largest compute 1140 load 0.038996 is 11.9% of average load 0.329037 LDB: Average compute 0.011235 is 3.4% of average load 0.329037 LDB: TIME 6548 LOAD: AVG 0.329037 MAX 0.353948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6548.01 LOAD: AVG 0.329037 MAX 0.353948 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6548.01 LOAD: AVG 0.329037 MAX 0.346925 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6548.01 LDB: =============== DONE WITH MIGRATION ================ 6548.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 39399500 -563.654 -25.8811 243.303 -25.8811 -264.377 194.097 243.303 194.097 336.714 GPRESSURE: 39399500 -483.769 -32.066 66.8782 32.5318 -290.839 229.779 156.286 88.9296 356.931 PRESSAVG: 39399500 47.7918 0.926578 12.1004 0.926578 5.09419 -43.1086 12.1004 -43.1086 -17.5919 GPRESSAVG: 39399500 45.0913 0.165323 12.5957 2.25513 6.7253 -44.0358 11.7385 -41.5273 -17.4677 TIMING: 39399500 CPU: 6547.03, 0.00929673/step Wall: 6547.03, 0.00929673/step, 27.375 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39399500 1883.5392 10443.9853 6904.9336 83.0851 -81351.4868 544.4713 0.0000 0.0000 24422.3667 -37069.1057 310.3626 -61491.4724 -36901.6017 310.4687 -163.7725 -139.2257 352074.9900 11.7647 11.4496 WRITING COORDINATES TO DCD FILE AT STEP 39400000 WRITING COORDINATES TO RESTART FILE AT STEP 39400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39400000 387.403 -127.855 23.5332 -127.855 -141.365 276.05 23.5332 276.05 -31.9158 GPRESSURE: 39400000 284.773 -120.124 -18.0055 -4.43731 130.021 345.398 68.129 343.415 -152.886 PRESSAVG: 39400000 -43.0153 9.78425 74.8854 9.78425 61.723 -10.6945 74.8854 -10.6945 12.2585 GPRESSAVG: 39400000 -44.8162 12.0022 75.9785 9.95155 61.4739 -10.5388 75.4915 -12.9032 12.9607 TIMING: 39400000 CPU: 6551.68, 0.00928932/step Wall: 6551.68, 0.00928932/step, 27.3519 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39400000 1928.6717 10384.7495 6897.7302 92.3125 -81737.7375 676.8128 0.0000 0.0000 24332.2514 -37425.2093 309.2174 -61757.4607 -37245.9717 309.0852 71.3742 87.3027 349312.7656 10.3221 9.8728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39400000 PRESSURE: 39400500 -188.525 2.70542 -141.634 2.70542 64.7728 9.13593 -141.634 9.13593 594.36 GPRESSURE: 39400500 -91.4945 89.7021 -139.718 61.1686 76.4885 -124.275 -323.493 134.668 565.058 PRESSAVG: 39400500 35.6291 31.486 10.4842 31.486 28.1641 1.94519 10.4842 1.94519 -2.59022 GPRESSAVG: 39400500 34.5553 30.8628 9.35106 29.9679 28.9216 1.44453 10.3166 3.37723 -3.00817 TIMING: 39400500 CPU: 6556.31, 0.00926522/step Wall: 6556.31, 0.00926522/step, 27.2796 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39400500 1904.1697 10398.0665 6914.9536 95.0205 -81558.0411 467.8749 0.0000 0.0000 24399.3026 -37378.6532 310.0695 -61777.9558 -37209.6931 309.2301 156.8693 183.3507 349380.3036 20.4010 20.1563 LDB: ============= START OF LOAD BALANCING ============== 6562.48 LDB: ============== END OF LOAD BALANCING =============== 6562.48 LDB: =============== DONE WITH MIGRATION ================ 6562.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6562.85 LDB: Largest compute 1972 load 0.040995 is 12.5% of average load 0.328938 LDB: Average compute 0.011254 is 3.4% of average load 0.328938 LDB: TIME 6562.85 LOAD: AVG 0.328938 MAX 0.353823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6562.85 LOAD: AVG 0.328938 MAX 0.353823 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6562.86 LOAD: AVG 0.328938 MAX 0.346747 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6562.86 LDB: =============== DONE WITH MIGRATION ================ 6562.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 39401000 -267.23 -373.015 281.035 -373.015 -874.147 29.8166 281.035 29.8166 -115.253 GPRESSURE: 39401000 -197.021 -259.731 213.875 -446.789 -774.26 227.913 188.514 -220.184 -253.081 PRESSAVG: 39401000 3.05418 21.2759 -1.39545 21.2759 37.7297 16.6969 -1.39545 16.6969 -6.10611 GPRESSAVG: 39401000 3.59189 22.0217 -1.54384 18.9583 36.0854 18.7878 0.228076 14.2037 -6.70075 TIMING: 39401000 CPU: 6560.95, 0.00929048/step Wall: 6560.95, 0.00929048/step, 27.3527 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39401000 1938.2589 10495.8876 6954.1580 97.7637 -81528.6172 608.9867 0.0000 0.0000 24303.9961 -37129.5660 308.8583 -61433.5621 -36956.9164 309.7198 -418.8764 -408.1208 351128.4310 11.5592 10.9922 PRESSURE: 39401500 15.5109 -23.0051 67.8164 -23.0051 92.4469 -162.048 67.8164 -162.048 175.112 GPRESSURE: 39401500 22.9126 -128.728 163.685 103.137 45.2056 -137.35 155.994 -140.532 313.595 PRESSAVG: 39401500 61.6826 0.466335 -12.9472 0.466335 -54.5174 31.6374 -12.9472 31.6374 8.12841 GPRESSAVG: 39401500 60.8389 1.9698 -11.1087 1.05794 -56.1975 31.4246 -11.4228 33.2628 8.02938 TIMING: 39401500 CPU: 6565.59, 0.00926387/step Wall: 6565.59, 0.00926387/step, 27.2731 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39401500 1923.7672 10521.6078 6899.4142 90.8901 -81587.2817 498.9089 0.0000 0.0000 24637.4625 -37015.2311 313.0961 -61652.6937 -36835.4840 310.3137 94.3565 127.2377 349906.3987 5.0979 4.2236 PRESSURE: 39402000 -114.197 -266.002 -327.027 -266.002 -389.518 88.4463 -327.027 88.4463 -315.849 GPRESSURE: 39402000 -194.625 -288.044 -159.01 106.833 -287.283 2.15343 -293.344 257.703 -279.693 PRESSAVG: 39402000 44.4523 -9.8758 49.7161 -9.8758 1.88011 -43.8443 49.7161 -43.8443 -11.397 GPRESSAVG: 39402000 44.1396 -7.04257 50.5769 -8.7458 3.75868 -44.001 48.8536 -44.3927 -9.55775 TIMING: 39402000 CPU: 6570.25, 0.00932311/step Wall: 6570.25, 0.00932311/step, 27.4462 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39402000 1878.2741 10344.8579 6935.7491 79.6564 -81477.3912 480.2785 0.0000 0.0000 24657.3104 -37101.2649 313.3483 -61758.5752 -36922.2659 310.8659 -273.1883 -253.8670 349402.0020 11.6452 12.7802 PRESSURE: 39402500 391.431 -14.8293 -62.8112 -14.8293 -487.01 -25.0828 -62.8112 -25.0828 -160.552 GPRESSURE: 39402500 447.251 180.983 -113.752 -129.502 -492.064 -42.4607 -53.0422 -57.4552 -24.1191 PRESSAVG: 39402500 4.54474 -68.3018 21.9771 -68.3018 -18.2397 4.05074 21.9771 4.05074 -1.98891 GPRESSAVG: 39402500 5.89364 -68.3494 20.5643 -67.3528 -16.155 4.32453 24.3691 3.44998 -4.55113 TIMING: 39402500 CPU: 6574.94, 0.00938026/step Wall: 6574.94, 0.00938026/step, 27.6131 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39402500 1922.1193 10454.3163 6927.8504 87.1377 -81635.5232 747.9992 0.0000 0.0000 24412.4694 -37083.6309 310.2368 -61496.1004 -36905.3220 310.9331 -85.3770 -22.9774 349721.1462 -5.2280 -4.9375 LDB: ============= START OF LOAD BALANCING ============== 6577.4 LDB: ============== END OF LOAD BALANCING =============== 6577.4 LDB: =============== DONE WITH MIGRATION ================ 6577.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6577.77 LDB: Largest compute 1642 load 0.042356 is 12.9% of average load 0.329436 LDB: Average compute 0.011264 is 3.4% of average load 0.329436 LDB: TIME 6577.78 LOAD: AVG 0.329436 MAX 0.360175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6577.78 LOAD: AVG 0.329436 MAX 0.360175 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6577.78 LOAD: AVG 0.329436 MAX 0.34735 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6577.78 LDB: =============== DONE WITH MIGRATION ================ 6577.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39403000 277.962 -27.5278 66.5729 -27.5278 125.643 41.8768 66.5729 41.8768 269.084 GPRESSURE: 39403000 74.4887 -47.949 113.337 -117.589 248.127 134.383 44.1333 -73.0528 391.691 PRESSAVG: 39403000 22.6625 -33.2086 4.93114 -33.2086 -46.2802 26.3577 4.93114 26.3577 23.2958 GPRESSAVG: 39403000 21.4937 -34.0457 4.97085 -31.9223 -46.5981 27.0671 3.22539 25.7247 23.8376 TIMING: 39403000 CPU: 6579.6, 0.00931526/step Wall: 6579.6, 0.00931526/step, 27.4205 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39403000 1951.8021 10610.2521 6935.8261 82.2185 -81387.5012 653.2030 0.0000 0.0000 24185.5020 -36968.6974 307.3525 -61154.1994 -36785.2824 311.4069 224.2295 238.1022 350435.9748 -0.1073 -0.4223 PRESSURE: 39403500 99.9725 -213.548 303.627 -213.548 -197.69 170.942 303.627 170.942 -343.688 GPRESSURE: 39403500 22.2569 -95.4555 165.659 -204.602 -36.0181 323.727 361.549 73.7454 -322.117 PRESSAVG: 39403500 -10.5338 49.2653 81.6511 49.2653 -21.6159 23.4534 81.6511 23.4534 7.32581 GPRESSAVG: 39403500 -11.1442 49.9098 83.8239 46.5981 -22.0836 21.4904 82.8955 25.4346 5.21985 TIMING: 39403500 CPU: 6584.21, 0.00923024/step Wall: 6584.21, 0.00923024/step, 27.1689 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39403500 1930.0654 10442.5540 6930.5938 86.6210 -81494.9632 645.2492 0.0000 0.0000 24437.5251 -37022.3547 310.5552 -61459.8797 -36854.1204 311.8483 -147.1351 -111.9594 350866.8295 -8.2746 -9.3360 PRESSURE: 39404000 166.385 253.892 -125.787 253.892 63.8077 -267.413 -125.787 -267.413 305.765 GPRESSURE: 39404000 220.64 300.633 -71.4605 182.771 140.458 -382.712 -167.872 -284.907 216.959 PRESSAVG: 39404000 -25.2483 -4.71314 6.90098 -4.71314 29.1745 -27.8658 6.90098 -27.8658 17.5714 GPRESSAVG: 39404000 -24.8115 -2.85322 6.23919 -4.35991 29.4056 -28.2474 6.11493 -28.1788 16.8978 TIMING: 39404000 CPU: 6588.83, 0.0092424/step Wall: 6588.83, 0.0092424/step, 27.2035 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39404000 1914.8158 10494.6541 6843.5612 104.5959 -81749.3225 841.6939 0.0000 0.0000 24635.2008 -36914.8008 313.0673 -61550.0015 -36732.6369 311.5915 178.6523 192.6856 349376.5871 7.1659 7.1640 LDB: ============= START OF LOAD BALANCING ============== 6592.21 LDB: ============== END OF LOAD BALANCING =============== 6592.21 LDB: =============== DONE WITH MIGRATION ================ 6592.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6592.58 LDB: Largest compute 3084 load 0.041765 is 12.7% of average load 0.328244 LDB: Average compute 0.011261 is 3.4% of average load 0.328244 LDB: TIME 6592.59 LOAD: AVG 0.328244 MAX 0.354392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6592.59 LOAD: AVG 0.328244 MAX 0.354392 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6592.59 LOAD: AVG 0.328244 MAX 0.34564 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6592.59 LDB: =============== DONE WITH MIGRATION ================ 6592.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 39404500 305.003 -24.727 -70.4144 -24.727 403.966 -481.174 -70.4144 -481.174 131.14 GPRESSURE: 39404500 348.674 121.927 -40.258 93.8257 404.41 -482.108 -65.927 -397.846 73.8072 PRESSAVG: 39404500 75.3456 18.6848 -28.1046 18.6848 -4.43335 -84.2728 -28.1046 -84.2728 -19.4923 GPRESSAVG: 39404500 75.9681 17.8066 -28.1137 20.1499 -3.01881 -82.8797 -28.8003 -84.6469 -18.3199 TIMING: 39404500 CPU: 6593.46, 0.00925691/step Wall: 6593.46, 0.00925691/step, 27.2449 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39404500 1871.6129 10427.1942 6919.5769 92.7832 -81296.0969 412.8365 0.0000 0.0000 24489.8092 -37082.2841 311.2197 -61572.0933 -36903.7565 310.6588 280.0362 275.6302 348956.6423 17.1400 18.2098 WRITING COORDINATES TO DCD FILE AT STEP 39405000 WRITING COORDINATES TO RESTART FILE AT STEP 39405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39405000 -404.76 -201.008 -283.455 -201.008 -407.37 120.041 -283.455 120.041 -3.11564 GPRESSURE: 39405000 -311.646 -148.502 -296.211 -270.735 -438.157 67.2068 -513.727 279.737 7.0697 PRESSAVG: 39405000 -7.31348 51.3686 -10.4912 51.3686 -51.9596 -5.62398 -10.4912 -5.62398 -6.74622 GPRESSAVG: 39405000 -7.01826 51.3535 -11.6026 50.0486 -52.6295 -4.59627 -10.4611 -5.91236 -6.47096 TIMING: 39405000 CPU: 6598.26, 0.00960102/step Wall: 6598.26, 0.00960102/step, 28.2563 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39405000 1924.0807 10402.4733 6876.8630 93.9914 -81237.6770 515.6932 0.0000 0.0000 24399.3595 -37025.2159 310.0702 -61424.5754 -36853.0396 310.0651 -271.7484 -247.5776 351635.5475 -22.0064 -22.0396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39405000 PRESSURE: 39405500 213.748 41.8673 -549.079 41.8673 654.048 -24.3633 -549.079 -24.3633 -292.59 GPRESSURE: 39405500 300.658 -79.8553 -598.037 -73.5084 598.134 -83.0974 -273.267 -109.705 -270.564 PRESSAVG: 39405500 13.4095 21.3548 -18.3402 21.3548 -77.1331 22.5242 -18.3402 22.5242 -17.7633 GPRESSAVG: 39405500 14.4551 19.6677 -17.6872 21.4568 -76.6957 22.9992 -16.2328 22.7166 -17.7567 TIMING: 39405500 CPU: 6602.9, 0.0092757/step Wall: 6602.9, 0.0092757/step, 27.2976 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39405500 1920.1274 10596.6270 6906.7137 94.1860 -81470.8924 664.0405 0.0000 0.0000 24395.4071 -36893.7908 310.0200 -61289.1979 -36708.6507 310.9268 191.7354 209.4095 349256.7288 -27.1623 -26.6658 LDB: ============= START OF LOAD BALANCING ============== 6607.2 LDB: ============== END OF LOAD BALANCING =============== 6607.2 LDB: =============== DONE WITH MIGRATION ================ 6607.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6607.58 LDB: Largest compute 854 load 0.043617 is 13.2% of average load 0.329368 LDB: Average compute 0.011257 is 3.4% of average load 0.329368 LDB: TIME 6607.58 LOAD: AVG 0.329368 MAX 0.356187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6607.58 LOAD: AVG 0.329368 MAX 0.356187 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6607.59 LOAD: AVG 0.329368 MAX 0.346165 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6607.59 LDB: =============== DONE WITH MIGRATION ================ 6607.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 39406000 195.133 -220.473 -381.084 -220.473 51.2103 -287.74 -381.084 -287.74 748.246 GPRESSURE: 39406000 355.318 -204.329 -194.477 -70.0708 -5.76913 -366.792 -374.433 -43.2014 724.829 PRESSAVG: 39406000 31.7158 -9.99121 0.133424 -9.99121 -18.7099 -0.760908 0.133424 -0.760908 -7.02111 GPRESSAVG: 39406000 29.8918 -10.1593 -0.233468 -8.62369 -19.7273 -0.743634 -0.453385 -2.05071 -5.27129 TIMING: 39406000 CPU: 6607.55, 0.0092947/step Wall: 6607.55, 0.0092947/step, 27.3522 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39406000 1914.2370 10546.0836 6879.3469 83.8597 -81276.2267 579.2857 0.0000 0.0000 24491.1423 -36782.2715 311.2366 -61273.4138 -36610.5539 311.9919 331.5296 358.1259 348663.3121 1.9949 1.6311 PRESSURE: 39406500 -205.324 -176.191 5.33357 -176.191 -737.1 65.6956 5.33357 65.6956 -556.271 GPRESSURE: 39406500 -168.072 31.5738 -21.0314 -149.555 -851.022 60.8291 -39.0232 164.76 -344.585 PRESSAVG: 39406500 22.1679 58.741 3.04468 58.741 -1.99605 -5.28874 3.04468 -5.28874 24.9309 GPRESSAVG: 39406500 23.9483 60.0354 2.96777 57.8651 0.330686 -3.40015 1.87223 -3.73127 23.9955 TIMING: 39406500 CPU: 6612.2, 0.00931382/step Wall: 6612.2, 0.00931382/step, 27.4072 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39406500 1924.4767 10339.9003 6895.7379 96.6165 -81185.5680 507.5961 0.0000 0.0000 24605.8933 -36815.3473 312.6949 -61421.2405 -36621.5833 312.3392 -499.5648 -454.5595 349380.3534 15.0342 16.0915 PRESSURE: 39407000 -27.8597 197.774 206.705 197.774 39.3024 42.7034 206.705 42.7034 -545.538 GPRESSURE: 39407000 -42.8538 291.511 97.0391 224.867 172.193 99.4534 274.647 5.06971 -515.215 PRESSAVG: 39407000 -53.6586 57.1416 -54.2546 57.1416 39.639 -5.80117 -54.2546 -5.80117 -21.7721 GPRESSAVG: 39407000 -53.7598 57.0585 -55.1921 57.6998 39.8085 -3.72417 -52.7373 -5.90901 -21.1218 TIMING: 39407000 CPU: 6616.86, 0.00931137/step Wall: 6616.86, 0.00931137/step, 27.3987 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39407000 1937.1817 10395.1644 6853.9928 88.0958 -81179.9397 596.2948 0.0000 0.0000 24523.6659 -36785.5443 311.6499 -61309.2101 -36612.3559 311.2583 -178.0317 -128.6255 349871.1022 -11.9306 -11.6911 LDB: ============= START OF LOAD BALANCING ============== 6622.11 LDB: ============== END OF LOAD BALANCING =============== 6622.11 LDB: =============== DONE WITH MIGRATION ================ 6622.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6622.48 LDB: Largest compute 1272 load 0.039343 is 12.0% of average load 0.328217 LDB: Average compute 0.011219 is 3.4% of average load 0.328217 LDB: TIME 6622.48 LOAD: AVG 0.328217 MAX 0.353252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6622.49 LOAD: AVG 0.328217 MAX 0.353252 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6622.49 LOAD: AVG 0.328217 MAX 0.345464 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6622.49 LDB: =============== DONE WITH MIGRATION ================ 6622.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39407500 153.284 146.332 -117.479 146.332 -613.754 378.296 -117.479 378.296 -299.344 GPRESSURE: 39407500 79.0782 195.682 -68.6826 103.258 -489.294 316.596 -134.303 254.608 -279.06 PRESSAVG: 39407500 -50.7459 21.391 33.7568 21.391 -23.7153 -39.3236 33.7568 -39.3236 -4.22016 GPRESSAVG: 39407500 -49.6433 22.9825 34.9088 18.6752 -23.9473 -38.9058 32.1664 -36.8196 -2.74966 TIMING: 39407500 CPU: 6621.51, 0.00930836/step Wall: 6621.51, 0.00930836/step, 27.3886 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39407500 1859.7254 10407.2606 6965.7654 92.4991 -81322.8330 526.2004 0.0000 0.0000 24565.4464 -36905.9357 312.1809 -61471.3821 -36729.9480 311.4094 -253.2715 -229.7584 350468.6893 -26.2271 -25.4468 PRESSURE: 39408000 303.215 121.464 181.277 121.464 -219.278 -310.519 181.277 -310.519 -523.536 GPRESSURE: 39408000 310.696 96.8356 172.513 158.427 -124.234 -180.905 113.546 -177.634 -630.515 PRESSAVG: 39408000 -38.5262 8.07444 6.70999 8.07444 79.5088 10.0886 6.70999 10.0886 0.742533 GPRESSAVG: 39408000 -39.0948 7.05093 6.65394 8.9943 77.7661 10.0172 4.04462 11.4045 0.904813 TIMING: 39408000 CPU: 6626.17, 0.00931589/step Wall: 6626.17, 0.00931589/step, 27.4094 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39408000 1881.2744 10463.7360 6942.7808 103.1161 -81241.5757 354.3498 0.0000 0.0000 24531.2537 -36965.0648 311.7464 -61496.3184 -36788.8248 310.7765 -146.5332 -148.0179 349881.5652 13.9084 13.1920 PRESSURE: 39408500 214.485 -46.0241 -356.203 -46.0241 -4.15919 -158.192 -356.203 -158.192 -365.768 GPRESSURE: 39408500 160.627 -78.0553 -276.832 24.8231 65.1192 -205.202 -216.539 -23.3253 -306.944 PRESSAVG: 39408500 -3.49372 37.9476 3.7789 37.9476 9.16325 -27.1069 3.7789 -27.1069 7.80936 GPRESSAVG: 39408500 -2.54488 39.2141 3.90827 37.9793 9.2154 -26.5521 4.29948 -29.1341 7.1578 TIMING: 39408500 CPU: 6630.82, 0.00930069/step Wall: 6630.82, 0.00930069/step, 27.3634 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39408500 1884.9150 10456.4806 6934.3439 89.1955 -81345.9739 521.2524 0.0000 0.0000 24371.1108 -37088.6757 309.7112 -61459.7865 -36915.0202 311.0695 -51.8142 -27.0658 349975.9732 4.4930 4.6094 LDB: ============= START OF LOAD BALANCING ============== 6636.98 LDB: ============== END OF LOAD BALANCING =============== 6636.98 LDB: =============== DONE WITH MIGRATION ================ 6636.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6637.35 LDB: Largest compute 3083 load 0.040123 is 12.2% of average load 0.328622 LDB: Average compute 0.011254 is 3.4% of average load 0.328622 LDB: TIME 6637.36 LOAD: AVG 0.328622 MAX 0.353895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6637.36 LOAD: AVG 0.328622 MAX 0.353895 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6637.36 LOAD: AVG 0.328622 MAX 0.345994 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6637.36 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6637.37 PRESSURE: 39409000 91.4664 46.5622 -210.449 46.5622 149.666 449.315 -210.449 449.315 -104.387 GPRESSURE: 39409000 225.339 205.813 -135.458 -113.284 137.812 224.361 -33.4393 478.868 -171.167 PRESSAVG: 39409000 -84.8473 -1.66247 -26.0255 -1.66247 26.8205 -10.0591 -26.0255 -10.0591 15.1638 GPRESSAVG: 39409000 -85.4241 -3.79286 -25.1013 -0.365806 28.4488 -10.2394 -25.5062 -11.4312 17.3692 TIMING: 39409000 CPU: 6635.46, 0.0092767/step Wall: 6635.46, 0.0092767/step, 27.2915 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39409000 1925.9550 10391.2787 6878.1953 75.5946 -81392.7362 575.3299 0.0000 0.0000 24559.3263 -36987.0564 312.1031 -61546.3827 -36820.7675 309.6664 45.5818 63.9947 350186.7442 -14.2877 -13.2020 PRESSURE: 39409500 -653.545 -67.3465 59.42 -67.3465 24.2454 -44.6372 59.42 -44.6372 -329.738 GPRESSURE: 39409500 -688.119 27.2307 -64.274 171.445 43.8593 -8.41851 12.5143 8.39662 -290.749 PRESSAVG: 39409500 15.6911 1.87197 -0.20457 1.87197 6.88421 13.7907 -0.20457 13.7907 -17.3241 GPRESSAVG: 39409500 15.7582 0.0975586 -1.05961 0.661686 7.76494 11.8811 -1.55832 16.2144 -18.4922 TIMING: 39409500 CPU: 6640.08, 0.00924605/step Wall: 6640.08, 0.00924605/step, 27.2001 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39409500 1933.7867 10457.9465 6847.6993 77.3742 -81534.9028 728.8272 0.0000 0.0000 24345.6634 -37143.6054 309.3879 -61489.2688 -36967.0952 309.6573 -319.6790 -311.6694 349804.9153 1.7504 1.6770 WRITING COORDINATES TO DCD FILE AT STEP 39410000 WRITING COORDINATES TO RESTART FILE AT STEP 39410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39410000 -161.022 78.0553 -81.7226 78.0553 -574.136 103.139 -81.7226 103.139 88.1891 GPRESSURE: 39410000 -241.541 227.139 -23.7776 -36.3002 -306.413 -42.2906 -89.0575 80.5744 -29.3613 PRESSAVG: 39410000 30.5197 1.06074 42.0893 1.06074 -46.3408 14.2761 42.0893 14.2761 15.6665 GPRESSAVG: 39410000 29.4375 0.908196 42.4624 0.334532 -46.0851 13.16 41.7758 14.8665 14.3422 TIMING: 39410000 CPU: 6644.73, 0.00930055/step Wall: 6644.73, 0.00930055/step, 27.3591 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39410000 1921.0869 10633.5807 6959.0849 96.2521 -81497.8830 502.6631 0.0000 0.0000 24509.3257 -36875.8896 311.4677 -61385.2154 -36691.3268 310.7224 -215.6561 -192.4385 349769.3687 -0.0515 -0.7685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39410000 PRESSURE: 39410500 -141.916 185.467 -206.533 185.467 -345.662 -242.551 -206.533 -242.551 -58.1035 GPRESSURE: 39410500 -72.1514 124.876 -138.396 282.888 -293.641 -417.46 -240.345 -111.426 -70.1879 PRESSAVG: 39410500 5.69827 33.792 85.1387 33.792 2.63349 9.83034 85.1387 9.83034 -4.99505 GPRESSAVG: 39410500 9.08524 32.7358 83.1497 32.2995 3.19029 8.05216 83.611 10.1676 -7.19295 TIMING: 39410500 CPU: 6649.36, 0.00926234/step Wall: 6649.36, 0.00926234/step, 27.2454 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39410500 1980.9913 10506.3745 6881.8390 98.4911 -81766.9495 783.0565 0.0000 0.0000 24435.2600 -37080.9371 310.5265 -61516.1971 -36902.8923 310.7993 -181.8940 -145.3266 350345.0904 1.1122 1.6942 LDB: ============= START OF LOAD BALANCING ============== 6651.83 LDB: ============== END OF LOAD BALANCING =============== 6651.83 LDB: =============== DONE WITH MIGRATION ================ 6651.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6652.2 LDB: Largest compute 3369 load 0.041731 is 12.7% of average load 0.329586 LDB: Average compute 0.011270 is 3.4% of average load 0.329586 LDB: TIME 6652.2 LOAD: AVG 0.329586 MAX 0.355042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6652.21 LOAD: AVG 0.329586 MAX 0.355042 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6652.21 LOAD: AVG 0.329586 MAX 0.347074 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6652.21 LDB: =============== DONE WITH MIGRATION ================ 6652.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 39411000 -496.636 179.841 -240.682 179.841 -218.132 -325.28 -240.682 -325.28 -172.101 GPRESSURE: 39411000 -508.514 179.102 -229.45 229.713 -26.6133 -329.985 -421.529 -97.5924 -256.236 PRESSAVG: 39411000 41.7922 -32.7906 -48.2321 -32.7906 -33.7624 -8.71971 -48.2321 -8.71971 -11.8231 GPRESSAVG: 39411000 40.7604 -33.9813 -45.9136 -33.2241 -34.2316 -9.07204 -48.5878 -9.62522 -11.4125 TIMING: 39411000 CPU: 6654.01, 0.00928509/step Wall: 6654.01, 0.00928509/step, 27.3111 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39411000 1890.9365 10425.1319 6896.2558 93.7438 -81554.3467 563.0533 0.0000 0.0000 24395.3219 -37289.9036 310.0189 -61685.2254 -37110.6940 309.5695 -295.6233 -263.7876 350698.3884 -1.2644 -1.6279 PRESSURE: 39411500 96.4916 635.663 -97.8127 635.663 562.607 339.654 -97.8127 339.654 69.0053 GPRESSURE: 39411500 258.528 539.531 -9.27048 459.34 401.949 317.637 -80.4358 -34.5397 151.36 PRESSAVG: 39411500 -5.13171 6.66492 61.2357 6.66492 -6.77236 -1.22055 61.2357 -1.22055 1.58416 GPRESSAVG: 39411500 -5.73101 4.35266 61.8862 7.42543 -7.46192 -1.33806 59.1543 -1.23186 0.703001 TIMING: 39411500 CPU: 6658.65, 0.00927881/step Wall: 6658.65, 0.00927881/step, 27.2913 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39411500 1888.3690 10431.6378 6875.9337 85.3343 -81577.6177 662.0134 0.0000 0.0000 24365.3670 -37268.9625 309.6383 -61634.3295 -37093.9528 309.7356 242.7014 270.6122 349646.1836 -3.4400 -4.1633 PRESSURE: 39412000 791.574 -175.411 -197.483 -175.411 420.042 -33.5641 -197.483 -33.5641 -57.1027 GPRESSURE: 39412000 518.315 -337.922 -287.825 -73.2637 501.222 156.496 -133.685 -15.5892 165.45 PRESSAVG: 39412000 50.624 21.506 3.69318 21.506 -92.5357 34.0541 3.69318 34.0541 12.2702 GPRESSAVG: 39412000 49.5332 22.5164 -0.421003 20.2205 -94.5725 34.3784 2.41167 34.7392 12.8187 TIMING: 39412000 CPU: 6663.28, 0.00926266/step Wall: 6663.28, 0.00926266/step, 27.2425 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39412000 1894.5776 10534.3434 6842.4286 92.9157 -81402.4797 667.5230 0.0000 0.0000 24442.1692 -36928.5221 310.6143 -61370.6913 -36759.4085 310.6955 384.8376 394.9956 349051.0092 -9.8805 -10.7402 LDB: ============= START OF LOAD BALANCING ============== 6666.68 LDB: ============== END OF LOAD BALANCING =============== 6666.68 LDB: =============== DONE WITH MIGRATION ================ 6666.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6667.05 LDB: Largest compute 3084 load 0.041113 is 12.5% of average load 0.330044 LDB: Average compute 0.011309 is 3.4% of average load 0.330044 LDB: TIME 6667.05 LOAD: AVG 0.330044 MAX 0.353863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6667.06 LOAD: AVG 0.330044 MAX 0.353863 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6667.06 LOAD: AVG 0.330044 MAX 0.347735 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6667.06 LDB: =============== DONE WITH MIGRATION ================ 6667.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 39412500 21.5437 205.291 -237.58 205.291 -55.1263 31.9238 -237.58 31.9238 -557.655 GPRESSURE: 39412500 83.0317 260.27 -226.967 149.101 -153.496 76.3811 -247.661 14.764 -460.006 PRESSAVG: 39412500 9.85009 9.36592 -16.9975 9.36592 -17.2674 -12.9413 -16.9975 -12.9413 -14.3314 GPRESSAVG: 39412500 10.3519 8.14112 -17.5809 10.5735 -18.7924 -13.065 -20.1576 -13.1588 -13.0718 TIMING: 39412500 CPU: 6667.94, 0.0093174/step Wall: 6667.94, 0.0093174/step, 27.4022 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39412500 1886.2214 10389.9913 6894.3085 92.6151 -81316.6145 465.6031 0.0000 0.0000 24235.5814 -37352.2938 307.9889 -61587.8752 -37176.9646 310.4665 -197.0792 -176.8237 350108.7512 -7.2496 -7.1708 PRESSURE: 39413000 -453.055 -12.2188 -111.525 -12.2188 -161.052 7.73569 -111.525 7.73569 -71.6037 GPRESSURE: 39413000 -422.041 -10.7644 -151.749 -19.4518 -0.745323 -89.1581 -235.949 57.4418 -217.065 PRESSAVG: 39413000 20.6227 -20.9206 -4.77509 -20.9206 -15.4722 -10.4065 -4.77509 -10.4065 22.9541 GPRESSAVG: 39413000 22.325 -19.1277 -5.61116 -21.7702 -14.2378 -10.5653 -2.87913 -10.1252 23.1053 TIMING: 39413000 CPU: 6672.58, 0.00928665/step Wall: 6672.58, 0.00928665/step, 27.3105 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39413000 1892.9031 10544.2856 6919.2619 87.6142 -81312.1309 281.0516 0.0000 0.0000 24136.8468 -37450.1677 306.7342 -61587.0144 -37274.5318 309.0194 -228.5705 -213.2837 349755.3779 9.3682 10.3975 PRESSURE: 39413500 -292.254 15.0279 109.08 15.0279 159.798 135.246 109.08 135.246 84.0776 GPRESSURE: 39413500 -312.41 41.1159 218.857 -78.3248 200.97 106.627 184.957 330.594 138.313 PRESSAVG: 39413500 6.46314 -29.8002 43.1201 -29.8002 10.3836 16.9831 43.1201 16.9831 -10.8172 GPRESSAVG: 39413500 7.48112 -29.3955 43.5734 -27.5188 10.7262 15.963 42.9151 16.8804 -11.857 TIMING: 39413500 CPU: 6677.22, 0.00928234/step Wall: 6677.22, 0.00928233/step, 27.2965 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39413500 1859.2829 10461.3532 6860.0110 88.6425 -81438.5613 429.4961 0.0000 0.0000 24279.5846 -37460.1909 308.5481 -61739.7755 -37283.8926 308.8482 -16.1262 8.9576 350095.9784 2.0098 2.1168 LDB: ============= START OF LOAD BALANCING ============== 6681.54 LDB: ============== END OF LOAD BALANCING =============== 6681.54 LDB: =============== DONE WITH MIGRATION ================ 6681.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6681.91 LDB: Largest compute 1118 load 0.040562 is 12.3% of average load 0.329706 LDB: Average compute 0.011291 is 3.4% of average load 0.329706 LDB: TIME 6681.91 LOAD: AVG 0.329706 MAX 0.358917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6681.91 LOAD: AVG 0.329706 MAX 0.358917 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6681.92 LOAD: AVG 0.329706 MAX 0.347362 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6681.92 LDB: =============== DONE WITH MIGRATION ================ 6681.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 39414000 -213.69 160.264 -186.023 160.264 140.651 93.2015 -186.023 93.2015 -204.436 GPRESSURE: 39414000 -210.283 91.7724 -184.011 20.8041 176.435 119.288 -257.276 216.273 -229.718 PRESSAVG: 39414000 12.8519 -4.52911 24.6374 -4.52911 25.1391 -13.1657 24.6374 -13.1657 -7.29472 GPRESSAVG: 39414000 10.1703 -4.8227 23.048 -2.56481 25.47 -12.7709 25.0123 -12.778 -7.9107 TIMING: 39414000 CPU: 6681.88, 0.00931717/step Wall: 6681.88, 0.00931717/step, 27.3976 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39414000 1937.3718 10473.3103 6829.5504 93.4621 -81487.4736 483.2942 0.0000 0.0000 24623.9199 -37046.5650 312.9240 -61670.4849 -36866.9726 310.8344 -92.4917 -87.8553 350104.4225 10.2321 9.2432 PRESSURE: 39414500 -643.121 -284.831 3.69224 -284.831 -157.773 95.2297 3.69224 95.2297 69.5324 GPRESSURE: 39414500 -632.245 -305.202 22.0437 -205.293 -40.0924 29.5089 -245.27 -66.2379 35.2188 PRESSAVG: 39414500 -33.3721 -3.51876 57.4542 -3.51876 40.8915 33.182 57.4542 33.182 -3.42688 GPRESSAVG: 39414500 -33.0113 -2.57055 56.5997 -3.64365 41.5236 32.0073 55.2087 32.168 -4.33689 TIMING: 39414500 CPU: 6686.53, 0.00929122/step Wall: 6686.53, 0.00929122/step, 27.3201 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39414500 1930.6026 10395.5788 6870.5317 90.4673 -81426.6181 502.2807 0.0000 0.0000 24430.8235 -37206.3336 310.4701 -61637.1570 -37036.5877 310.8054 -243.7874 -212.3730 350771.8391 1.3642 1.3918 WRITING COORDINATES TO DCD FILE AT STEP 39415000 WRITING COORDINATES TO RESTART FILE AT STEP 39415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39415000 337.334 -71.4156 -362.958 -71.4156 -416.305 -208.89 -362.958 -208.89 -217.445 GPRESSURE: 39415000 325.504 -84.8581 -442.793 -98.3925 -347.524 -136.489 -389.025 -313.166 -268.687 PRESSAVG: 39415000 15.194 6.9142 -15.8327 6.9142 -35.3961 9.54931 -15.8327 9.54931 7.59257 GPRESSAVG: 39415000 13.6891 6.82085 -15.068 5.97022 -33.8687 9.72105 -17.8694 9.8115 7.76553 TIMING: 39415000 CPU: 6691.17, 0.0092957/step Wall: 6691.17, 0.0092957/step, 27.332 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39415000 1950.4221 10386.8036 6914.2672 79.6128 -81344.7556 477.8898 0.0000 0.0000 24614.5690 -36921.1911 312.8051 -61535.7601 -36743.3921 311.0221 -98.8053 -96.9025 349659.1919 -4.2032 -4.1380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39415000 LDB: ============= START OF LOAD BALANCING ============== 6696.4 LDB: ============== END OF LOAD BALANCING =============== 6696.4 LDB: =============== DONE WITH MIGRATION ================ 6696.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6696.78 LDB: Largest compute 3310 load 0.040844 is 12.4% of average load 0.329433 LDB: Average compute 0.011283 is 3.4% of average load 0.329433 LDB: TIME 6696.78 LOAD: AVG 0.329433 MAX 0.357818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6696.78 LOAD: AVG 0.329433 MAX 0.357818 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6696.78 LOAD: AVG 0.329433 MAX 0.34616 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6696.79 LDB: =============== DONE WITH MIGRATION ================ 6696.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39415500 81.6605 173.873 -79.4204 173.873 -253.774 -281.233 -79.4204 -281.233 7.63149 GPRESSURE: 39415500 139.674 119.034 -142.309 148.439 -253.374 -134.223 117.852 -271.265 -25.5427 PRESSAVG: 39415500 19.2666 -53.448 -52.5434 -53.448 35.7216 -10.7733 -52.5434 -10.7733 29.3203 GPRESSAVG: 39415500 19.4565 -52.7315 -51.4391 -51.808 33.8753 -11.5925 -51.2367 -10.4398 29.7184 TIMING: 39415500 CPU: 6695.81, 0.00926576/step Wall: 6695.81, 0.00926576/step, 27.2426 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39415500 1859.2245 10463.4367 6904.8266 98.2050 -81557.9045 470.1572 0.0000 0.0000 24360.5873 -37401.4672 309.5775 -61762.0545 -37223.6238 310.0935 -54.8273 -46.4141 349591.1693 28.1028 27.6834 PRESSURE: 39416000 -241.753 -248.798 275.585 -248.798 -105.176 64.0161 275.585 64.0161 -43.4698 GPRESSURE: 39416000 -183.615 -157.847 185.351 -388.14 42.7536 43.7565 447.952 -77.3685 -132.25 PRESSAVG: 39416000 -48.1072 -1.5597 -4.92291 -1.5597 38.8421 -9.19219 -4.92291 -9.19219 13.9495 GPRESSAVG: 39416000 -47.7149 -2.30308 -5.23182 -2.07802 38.801 -7.40258 -4.74448 -9.59703 13.4498 TIMING: 39416000 CPU: 6700.43, 0.00924402/step Wall: 6700.43, 0.00924402/step, 27.1774 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39416000 1880.6046 10430.0200 6889.2877 97.7382 -81254.4697 478.5558 0.0000 0.0000 24266.0898 -37212.1736 308.3766 -61478.2634 -37044.5172 309.2756 -130.1329 -91.0372 349064.1050 1.5615 1.5120 PRESSURE: 39416500 -189.537 284.689 294.058 284.689 84.6222 29.2456 294.058 29.2456 25.0124 GPRESSURE: 39416500 -149.229 228.629 355.296 203.569 88.9358 -74.6656 193.415 166.821 -33.453 PRESSAVG: 39416500 -55.0871 49.5277 49.3915 49.5277 53.5549 17.553 49.3915 17.553 -20.9095 GPRESSAVG: 39416500 -54.0006 49.9618 49.9025 49.9033 53.6758 16.4995 48.3285 17.2385 -20.7451 TIMING: 39416500 CPU: 6705.07, 0.00928253/step Wall: 6705.07, 0.00928253/step, 27.2894 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39416500 1919.8357 10447.5326 6873.0215 83.7998 -81508.4275 561.7092 0.0000 0.0000 24154.1071 -37468.4216 306.9535 -61622.5287 -37291.5440 308.7518 -26.6340 -31.2487 350115.4203 -7.4806 -7.0233 LDB: ============= START OF LOAD BALANCING ============== 6711.24 LDB: ============== END OF LOAD BALANCING =============== 6711.24 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6711.25 LDB: ============= START OF LOAD BALANCING ============== 6711.62 LDB: Largest compute 1382 load 0.040014 is 12.2% of average load 0.329109 LDB: Average compute 0.011265 is 3.4% of average load 0.329109 LDB: TIME 6711.62 LOAD: AVG 0.329109 MAX 0.357611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6711.62 LOAD: AVG 0.329109 MAX 0.357611 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6711.62 LOAD: AVG 0.329109 MAX 0.346453 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6711.63 LDB: =============== DONE WITH MIGRATION ================ 6711.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 39417000 248.73 -354.431 212.527 -354.431 256.803 -266.702 212.527 -266.702 -46.5563 GPRESSURE: 39417000 171.831 -295.611 290.791 -158.238 272.97 -306.134 297.664 -84.4553 14.9859 PRESSAVG: 39417000 -23.5484 -66.1934 17.4846 -66.1934 24.3734 -6.11802 17.4846 -6.11802 -21.3985 GPRESSAVG: 39417000 -24.4217 -67.1488 17.2252 -65.7544 23.2404 -5.29159 19.1268 -4.8494 -21.0332 TIMING: 39417000 CPU: 6709.72, 0.00930894/step Wall: 6709.72, 0.00930894/step, 27.3657 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39417000 1864.9885 10499.3276 6879.9811 79.4304 -81402.0837 469.9933 0.0000 0.0000 24271.8761 -37336.4866 308.4502 -61608.3628 -37151.7233 308.6361 152.9921 153.2621 348490.9710 -6.8578 -7.4048 PRESSURE: 39417500 63.3427 161.856 131.505 161.856 76.6248 -321.034 131.505 -321.034 -101.042 GPRESSURE: 39417500 30.5793 129.826 68.9721 83.5414 -49.9659 -320.489 83.1999 -389.802 74.2874 PRESSAVG: 39417500 -13.1159 -35.8901 17.6376 -35.8901 -26.211 14.7456 17.6376 14.7456 11.312 GPRESSAVG: 39417500 -13.4738 -36.0673 14.9277 -33.564 -26.4392 15.3789 16.8199 14.1871 12.2742 TIMING: 39417500 CPU: 6714.34, 0.0092303/step Wall: 6714.34, 0.0092303/step, 27.1332 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39417500 1881.5085 10456.1703 6890.6004 89.1415 -81387.8817 591.5090 0.0000 0.0000 24286.9968 -37191.9552 308.6423 -61478.9520 -37018.5008 308.9523 12.9751 18.3003 350602.4103 -9.3383 -9.2129 PRESSURE: 39418000 295.409 171.708 -99.9286 171.708 482.142 47.8589 -99.9286 47.8589 -234.292 GPRESSURE: 39418000 343.312 144.951 -5.48803 144.081 365.683 41.215 -222.015 66.3655 -146.422 PRESSAVG: 39418000 -47.2765 -68.1137 17.1555 -68.1137 69.2623 -19.399 17.1555 -19.399 -27.5431 GPRESSAVG: 39418000 -46.4997 -69.826 19.6319 -69.0943 69.1498 -20.0798 18.7629 -17.8236 -28.1082 TIMING: 39418000 CPU: 6718.97, 0.00926596/step Wall: 6718.97, 0.00926596/step, 27.2368 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39418000 1925.1835 10506.8805 6887.8352 101.4995 -81218.3499 470.2470 0.0000 0.0000 24376.5181 -36950.1860 309.7800 -61326.7041 -36771.9179 311.2096 181.0865 187.5245 349919.0005 -1.8524 -1.8194 PRESSURE: 39418500 93.5337 150.938 -2.07696 150.938 20.7442 53.8071 -2.07696 53.8071 -247.865 GPRESSURE: 39418500 -38.1854 187.496 56.5195 148.21 48.8033 33.8355 50.9556 47.3705 -118.597 PRESSAVG: 39418500 -38.2814 -14.6976 -23.3117 -14.6976 57.8359 -20.7277 -23.3117 -20.7277 -0.320726 GPRESSAVG: 39418500 -38.2037 -12.9157 -24.434 -15.8489 57.5896 -19.1859 -25.6374 -21.1854 -0.0743266 TIMING: 39418500 CPU: 6723.63, 0.00932558/step Wall: 6723.63, 0.00932558/step, 27.4107 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39418500 1881.1040 10558.7310 6886.7693 87.6740 -81244.5533 421.3212 0.0000 0.0000 24503.1619 -36905.7918 311.3894 -61408.9537 -36719.0949 310.8233 -44.5291 -35.9931 348754.7527 6.4113 6.4372 LDB: ============= START OF LOAD BALANCING ============== 6726.1 LDB: ============== END OF LOAD BALANCING =============== 6726.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6726.1 LDB: ============= START OF LOAD BALANCING ============== 6726.47 LDB: Largest compute 1184 load 0.040767 is 12.3% of average load 0.330752 LDB: Average compute 0.011306 is 3.4% of average load 0.330752 LDB: TIME 6726.47 LOAD: AVG 0.330752 MAX 0.353212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6726.48 LOAD: AVG 0.330752 MAX 0.353212 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6726.48 LOAD: AVG 0.330752 MAX 0.348577 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6726.48 LDB: =============== DONE WITH MIGRATION ================ 6726.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 39419000 -222.026 -45.0171 -235.837 -45.0171 -6.01184 113.195 -235.837 113.195 201.478 GPRESSURE: 39419000 -183.112 -42.8381 -76.5212 -115.82 -31.4753 39.804 -139.018 76.501 259.286 PRESSAVG: 39419000 -19.6127 -1.71548 -51.9075 -1.71548 27.9021 57.8627 -51.9075 57.8627 -5.99118 GPRESSAVG: 39419000 -19.2787 -1.81416 -49.641 -0.0944034 28.4252 58.2068 -50.4091 55.8398 -7.18598 TIMING: 39419000 CPU: 6728.3, 0.00934026/step Wall: 6728.3, 0.00934027/step, 27.4526 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39419000 1890.8597 10529.1884 6846.1577 100.3497 -81351.5861 498.0798 0.0000 0.0000 24428.4602 -37058.4906 310.4401 -61486.9508 -36886.2974 310.5053 -8.8534 14.8995 349427.5034 0.7661 0.6535 PRESSURE: 39419500 438.83 275.675 -97.9247 275.675 42.2792 -110.779 -97.9247 -110.779 -197.58 GPRESSURE: 39419500 393.194 68.3811 -69.7474 366.537 111.414 55.0262 -277.81 -146.857 -134.977 PRESSAVG: 39419500 -0.137155 -58.0116 4.01956 -58.0116 21.519 -26.9762 4.01956 -26.9762 7.22109 GPRESSAVG: 39419500 0.7503 -60.3202 4.33189 -54.8474 22.2152 -26.2876 4.22831 -24.6277 7.97478 TIMING: 39419500 CPU: 6732.97, 0.00933389/step Wall: 6732.97, 0.00933389/step, 27.4326 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39419500 1883.0272 10413.4190 6847.2230 95.8973 -81359.2271 462.1297 0.0000 0.0000 24452.3147 -37205.2162 310.7432 -61657.5309 -37029.8503 310.8549 94.5097 123.2104 348176.8046 9.5343 10.3134 WRITING COORDINATES TO DCD FILE AT STEP 39420000 WRITING COORDINATES TO RESTART FILE AT STEP 39420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39420000 -255.481 -91.7884 192.943 -91.7884 -806.878 -214.157 192.943 -214.157 147.995 GPRESSURE: 39420000 -291.943 -239.148 66.1386 -81.4217 -707.348 -109.818 273.853 -299.409 81.1559 PRESSAVG: 39420000 -65.2187 -7.97403 21.9469 -7.97403 28.1838 -40.3617 21.9469 -40.3617 25.3321 GPRESSAVG: 39420000 -64.1619 -6.19152 20.3091 -9.2065 28.2962 -41.4777 24.0792 -40.4611 25.8694 TIMING: 39420000 CPU: 6737.64, 0.00932934/step Wall: 6737.64, 0.00932934/step, 27.4179 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39420000 1911.4817 10407.8944 6855.1467 91.9937 -81269.5681 420.8590 0.0000 0.0000 24358.2891 -37223.9035 309.5483 -61582.1926 -37051.2153 310.4439 -304.7881 -306.0451 348344.0100 -3.9010 -3.3321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39420000 LDB: ============= START OF LOAD BALANCING ============== 6741.04 LDB: ============== END OF LOAD BALANCING =============== 6741.04 LDB: =============== DONE WITH MIGRATION ================ 6741.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6741.41 LDB: Largest compute 1316 load 0.041465 is 12.6% of average load 0.329683 LDB: Average compute 0.011321 is 3.4% of average load 0.329683 LDB: TIME 6741.41 LOAD: AVG 0.329683 MAX 0.353704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6741.42 LOAD: AVG 0.329683 MAX 0.353704 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6741.42 LOAD: AVG 0.329683 MAX 0.347511 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6741.42 LDB: =============== DONE WITH MIGRATION ================ 6741.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 39420500 -373.954 207.179 -169.332 207.179 -145.916 -48.2025 -169.332 -48.2025 7.01971 GPRESSURE: 39420500 -261.173 -87.8465 -53.0265 58.5812 -142.337 -156.124 -243.926 44.8293 -75.5473 PRESSAVG: 39420500 8.33092 5.48493 42.7966 5.48493 19.267 -50.4776 42.7966 -50.4776 10.0396 GPRESSAVG: 39420500 7.75436 3.97199 44.9588 3.26359 19.7709 -49.8955 40.0495 -51.5007 9.54836 TIMING: 39420500 CPU: 6742.32, 0.0093607/step Wall: 6742.32, 0.0093607/step, 27.5087 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39420500 1930.7161 10425.2704 6889.2480 84.0911 -81034.8174 214.0493 0.0000 0.0000 24496.0548 -36995.3877 311.2991 -61491.4424 -36827.4992 310.3278 -170.9503 -159.6856 348831.6401 12.5458 12.3579 PRESSURE: 39421000 -271.473 -95.1819 -282.166 -95.1819 -175.8 200.594 -282.166 200.594 55.8843 GPRESSURE: 39421000 -232.607 112.499 -216.273 -132.397 -208.587 124.575 -478.575 28.9986 91.5321 PRESSAVG: 39421000 -47.3785 48.1138 -1.28803 48.1138 -0.95681 -11.9983 -1.28803 -11.9983 -6.57227 GPRESSAVG: 39421000 -48.7995 49.142 -0.851773 48.0961 -2.01752 -12.5326 -0.261746 -11.5115 -6.64775 TIMING: 39421000 CPU: 6746.96, 0.00928733/step Wall: 6746.96, 0.00928733/step, 27.2919 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39421000 1885.8397 10403.0099 6910.7258 91.3483 -81009.1428 399.7651 0.0000 0.0000 24178.2086 -37140.2455 307.2598 -61318.4540 -36967.8768 311.3263 -130.4628 -116.5538 351131.6479 -18.3025 -19.1549 PRESSURE: 39421500 587.867 -62.637 154.256 -62.637 -345.467 -96.9034 154.256 -96.9034 604.017 GPRESSURE: 39421500 422.013 8.32136 118.923 -13.0414 -216.582 -102.215 376.777 72.2179 692.886 PRESSAVG: 39421500 -33.4577 -27.6573 27.1509 -27.6573 41.6327 -27.4206 27.1509 -27.4206 7.78522 GPRESSAVG: 39421500 -33.8482 -27.0255 27.2047 -29.5315 40.4556 -27.643 27.1009 -27.8624 8.73475 TIMING: 39421500 CPU: 6751.64, 0.00936049/step Wall: 6751.64, 0.00936049/step, 27.5055 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39421500 1914.3112 10428.2740 6869.2304 85.5703 -81439.3159 665.2922 0.0000 0.0000 24716.3633 -36760.2746 314.0988 -61476.6378 -36585.7485 311.0785 282.1390 299.4391 349791.7222 5.3201 5.1140 LDB: ============= START OF LOAD BALANCING ============== 6755.96 LDB: ============== END OF LOAD BALANCING =============== 6755.96 LDB: =============== DONE WITH MIGRATION ================ 6755.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6756.34 LDB: Largest compute 1316 load 0.040658 is 12.3% of average load 0.329970 LDB: Average compute 0.011249 is 3.4% of average load 0.329970 LDB: TIME 6756.34 LOAD: AVG 0.32997 MAX 0.363718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6756.35 LOAD: AVG 0.32997 MAX 0.363718 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6756.35 LOAD: AVG 0.32997 MAX 0.347812 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6756.35 LDB: =============== DONE WITH MIGRATION ================ 6756.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 39422000 56.7151 -23.3299 -132.327 -23.3299 -205.034 -5.06805 -132.327 -5.06805 -347.299 GPRESSURE: 39422000 146.503 53.3957 -92.1657 -34.1163 -263.206 94.4039 88.2135 48.838 -306.514 PRESSAVG: 39422000 -44.2399 -5.35529 43.9803 -5.35529 -3.33943 -3.37429 43.9803 -3.37429 -25.132 GPRESSAVG: 39422000 -42.2363 -5.4545 44.3965 -3.44852 -5.55383 -1.56642 44.6987 -3.60595 -26.5428 TIMING: 39422000 CPU: 6756.3, 0.0093217/step Wall: 6756.3, 0.0093217/step, 27.3903 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39422000 1939.2101 10518.1213 6857.0137 92.1052 -81378.9442 650.7046 0.0000 0.0000 24386.2476 -36935.5418 309.9036 -61321.7894 -36757.5381 312.2479 -165.2060 -141.0726 349406.1564 -24.2371 -24.7776 PRESSURE: 39422500 -58.0369 291.549 67.8592 291.549 -65.131 -67.7024 67.8592 -67.7024 750.712 GPRESSURE: 39422500 -9.11314 353.369 77.02 298.557 -42.4162 -50.9138 19.1486 -43.5687 695.788 PRESSAVG: 39422500 -8.81436 -26.4263 8.07575 -26.4263 58.4143 -29.0667 8.07575 -29.0667 -2.82876 GPRESSAVG: 39422500 -11.2344 -28.4898 5.84349 -25.0665 57.4058 -29.2579 6.09809 -27.8419 -1.50459 TIMING: 39422500 CPU: 6760.96, 0.00932059/step Wall: 6760.96, 0.00932059/step, 27.3857 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39422500 1856.9776 10341.9669 6925.9690 78.0792 -81134.1900 547.2705 0.0000 0.0000 24478.7035 -36905.2234 311.0785 -61383.9268 -36718.9615 311.0226 209.1812 214.7528 349234.8636 15.5904 14.8889 PRESSURE: 39423000 53.8432 -262.856 -64.3584 -262.856 -420.343 246.464 -64.3584 246.464 438.527 GPRESSURE: 39423000 25.9161 -396.01 149.162 -195.543 -315.985 214.703 -338.518 285.895 346.094 PRESSAVG: 39423000 -72.0353 10.4419 -24.278 10.4419 73.7353 -3.92727 -24.278 -3.92727 3.32736 GPRESSAVG: 39423000 -71.574 8.26595 -25.7264 11.3404 72.8092 -3.18635 -24.8304 -4.37357 2.54717 TIMING: 39423000 CPU: 6765.68, 0.00944602/step Wall: 6765.68, 0.00944602/step, 27.7529 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39423000 1907.4423 10606.3943 6835.6130 100.8461 -81367.2893 425.0194 0.0000 0.0000 24649.0996 -36842.8747 313.2440 -61491.9743 -36667.7801 311.9679 24.0092 18.6749 347918.1831 1.6758 1.2608 LDB: ============= START OF LOAD BALANCING ============== 6770.96 LDB: ============== END OF LOAD BALANCING =============== 6770.97 LDB: =============== DONE WITH MIGRATION ================ 6770.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6771.35 LDB: Largest compute 1884 load 0.040525 is 12.2% of average load 0.331634 LDB: Average compute 0.011332 is 3.4% of average load 0.331634 LDB: TIME 6771.35 LOAD: AVG 0.331634 MAX 0.360664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6771.36 LOAD: AVG 0.331634 MAX 0.360664 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6771.36 LOAD: AVG 0.331634 MAX 0.349373 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6771.36 LDB: =============== DONE WITH MIGRATION ================ 6771.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39423500 -164.321 408.378 -127.092 408.378 -396.45 -1.74057 -127.092 -1.74057 -184.05 GPRESSURE: 39423500 -205.64 387.608 -74.8771 461.983 -378.772 -93.3233 -125.28 155.367 -36.8409 PRESSAVG: 39423500 -1.58641 -5.43213 -8.81475 -5.43213 30.1408 15.6986 -8.81475 15.6986 -13.8926 GPRESSAVG: 39423500 -0.838736 -1.5249 -8.27967 -8.52015 29.4392 15.9706 -7.75152 17.6099 -14.5137 TIMING: 39423500 CPU: 6770.41, 0.00945738/step Wall: 6770.41, 0.00945738/step, 27.785 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39423500 1941.1162 10532.7665 6905.8388 86.0151 -81011.8142 430.0356 0.0000 0.0000 24363.6626 -36752.3794 309.6166 -61116.0420 -36577.7173 312.5415 -248.2735 -207.0844 349841.5010 4.8872 4.6956 PRESSURE: 39424000 -99.836 -6.98053 257.206 -6.98053 111.132 172.431 257.206 172.431 122.178 GPRESSURE: 39424000 -1.0436 -43.6847 216.705 27.3732 124.872 177.287 207.179 312.951 79.1554 PRESSAVG: 39424000 -41.2667 1.45069 36.5324 1.45069 30.754 4.14264 36.5324 4.14264 -0.39573 GPRESSAVG: 39424000 -42.201 -0.534982 36.5819 2.87381 29.9611 2.78909 35.3591 5.03359 -0.144701 TIMING: 39424000 CPU: 6775.1, 0.0093739/step Wall: 6775.1, 0.00937391/step, 27.5385 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39424000 1887.3069 10389.8860 6931.2391 90.6723 -81307.9076 475.8720 0.0000 0.0000 24312.4195 -37220.5118 308.9654 -61532.9313 -37043.4927 310.5144 44.4912 67.6614 348518.6629 -3.6361 -4.1282 PRESSURE: 39424500 120.298 -285.491 35.4893 -285.491 572.059 107.9 35.4893 107.9 320.694 GPRESSURE: 39424500 125.999 -226.618 -54.3777 -273.898 693.597 42.7275 -133.248 75.1949 198.347 PRESSAVG: 39424500 -90.8098 18.4068 -65.7607 18.4068 15.0089 -10.7657 -65.7607 -10.7657 6.89008 GPRESSAVG: 39424500 -89.9621 19.6344 -65.3943 19.1297 14.6129 -11.0732 -64.2244 -14.008 6.93468 TIMING: 39424500 CPU: 6779.79, 0.00938774/step Wall: 6779.79, 0.00938774/step, 27.5778 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39424500 1921.5485 10399.1653 6882.0861 82.3270 -81903.3869 681.6520 0.0000 0.0000 24553.3248 -37383.2834 312.0268 -61936.6081 -37205.6060 309.9403 337.6833 339.3146 347042.0487 -22.9703 -22.8048 LDB: ============= START OF LOAD BALANCING ============== 6785.99 LDB: ============== END OF LOAD BALANCING =============== 6785.99 LDB: =============== DONE WITH MIGRATION ================ 6786 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6786.37 LDB: Largest compute 3020 load 0.045522 is 13.8% of average load 0.329238 LDB: Average compute 0.011241 is 3.4% of average load 0.329238 LDB: TIME 6786.38 LOAD: AVG 0.329238 MAX 0.358273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6786.38 LOAD: AVG 0.329238 MAX 0.358273 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6786.38 LOAD: AVG 0.329238 MAX 0.346856 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6786.39 LDB: =============== DONE WITH MIGRATION ================ 6786.39 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39425000 WRITING COORDINATES TO RESTART FILE AT STEP 39425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39425000 433.675 191.612 550.262 191.612 -236.529 -154.503 550.262 -154.503 621.981 GPRESSURE: 39425000 400.039 234.994 478.258 132.405 -15.5376 -31.1542 582.653 -217.445 499.615 PRESSAVG: 39425000 -61.5687 3.83583 29.6039 3.83583 33.5804 -15.0729 29.6039 -15.0729 -19.4407 GPRESSAVG: 39425000 -62.1333 5.46817 31.0923 1.36675 32.9744 -14.0106 30.1792 -13.8739 -19.9523 TIMING: 39425000 CPU: 6784.5, 0.00940973/step Wall: 6784.5, 0.00940973/step, 27.6411 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39425000 1873.7324 10451.7970 6847.7650 88.0807 -81396.5273 699.9882 0.0000 0.0000 24162.7252 -37272.4387 307.0631 -61435.1640 -37087.9336 309.7678 273.0426 294.7057 349705.5437 -15.8097 -16.3704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39425000 PRESSURE: 39425500 -908.696 -63.5217 -86.4215 -63.5217 -209.781 -29.609 -86.4215 -29.609 56.8401 GPRESSURE: 39425500 -708.143 22.1761 -28.6181 -194.842 -298.924 -136.145 -110.683 -79.4452 27.9464 PRESSAVG: 39425500 -61.0462 43.0286 75.4622 43.0286 34.7902 -13.4823 75.4622 -13.4823 18.3514 GPRESSAVG: 39425500 -58.6812 41.4247 74.8346 43.501 32.6745 -12.269 77.5852 -10.5661 19.727 TIMING: 39425500 CPU: 6789.16, 0.00931728/step Wall: 6789.16, 0.00931728/step, 27.3682 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39425500 1942.2422 10498.2722 6875.8080 89.1048 -81400.2759 431.9596 0.0000 0.0000 24501.1783 -37061.7109 311.3642 -61562.8892 -36888.0657 310.3624 -353.8793 -326.3734 349945.0952 -2.6349 -2.0933 PRESSURE: 39426000 64.2246 -89.4371 -189.051 -89.4371 -82.5939 91.7552 -189.051 91.7552 123.2 GPRESSURE: 39426000 176.09 -153.261 -275.05 -149.324 -116.628 60.1217 -156.726 110.696 152.901 PRESSAVG: 39426000 -70.0113 -15.2775 -3.28452 -15.2775 15.6183 -1.0038 -3.28452 -1.0038 -8.39398 GPRESSAVG: 39426000 -70.6071 -17.2634 -3.26394 -14.9674 14.7326 -1.8223 -3.67749 -2.26629 -8.24475 TIMING: 39426000 CPU: 6793.8, 0.00928945/step Wall: 6793.8, 0.00928945/step, 27.2852 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39426000 1898.1973 10453.2380 6914.7772 91.9196 -81530.1321 583.9392 0.0000 0.0000 24581.8308 -37006.2299 312.3891 -61588.0607 -36828.4269 311.6960 34.9434 70.7877 349476.2245 -20.9290 -21.3731 PRESSURE: 39426500 98.608 -168.623 -96.8743 -168.623 228.061 -137.636 -96.8743 -137.636 -190.257 GPRESSURE: 39426500 81.8037 49.3526 -116.546 -6.74997 187.888 -166.79 -101.301 -199.281 -68.4634 PRESSAVG: 39426500 -24.3579 -27.7482 -6.26534 -27.7482 62.7223 37.2356 -6.26534 37.2356 -3.22546 GPRESSAVG: 39426500 -25.3724 -26.2844 -5.61712 -25.8069 62.652 36.0923 -7.36106 37.5383 -3.71403 TIMING: 39426500 CPU: 6798.44, 0.00928111/step Wall: 6798.44, 0.0092811/step, 27.2594 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39426500 1893.5440 10421.4689 6892.2533 89.2844 -81521.4625 614.5253 0.0000 0.0000 24701.7625 -36908.6241 313.9132 -61610.3866 -36739.0224 311.2214 45.4708 67.0762 350389.2377 11.7130 11.1885 LDB: ============= START OF LOAD BALANCING ============== 6800.9 LDB: ============== END OF LOAD BALANCING =============== 6800.9 LDB: =============== DONE WITH MIGRATION ================ 6800.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6801.28 LDB: Largest compute 3083 load 0.041200 is 12.5% of average load 0.329593 LDB: Average compute 0.011300 is 3.4% of average load 0.329593 LDB: TIME 6801.28 LOAD: AVG 0.329593 MAX 0.357594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6801.28 LOAD: AVG 0.329593 MAX 0.357594 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6801.28 LOAD: AVG 0.329593 MAX 0.347501 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6801.29 LDB: =============== DONE WITH MIGRATION ================ 6801.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 39427000 -222.985 178.803 -211.4 178.803 -261.408 214.255 -211.4 214.255 30.3179 GPRESSURE: 39427000 -206.872 243.283 -177.157 186.423 -238.804 224.009 -231.78 326.056 41.8373 PRESSAVG: 39427000 24.119 -7.00749 -23.5287 -7.00749 -14.0802 31.6508 -23.5287 31.6508 -11.5152 GPRESSAVG: 39427000 24.2362 -8.84706 -24.7997 -6.11891 -14.5631 33.5476 -22.4286 33.0522 -11.4868 TIMING: 39427000 CPU: 6803.08, 0.00928187/step Wall: 6803.08, 0.00928187/step, 27.2603 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39427000 1902.5283 10507.2095 6845.9244 87.8143 -81416.9615 424.1423 0.0000 0.0000 24543.7967 -37105.5461 311.9058 -61649.3428 -36930.3684 311.3554 -151.3581 -134.6128 350865.9922 -0.4921 -0.6046 PRESSURE: 39427500 206.911 -83.1545 -5.18325 -83.1545 -94.4529 280.675 -5.18325 280.675 387.609 GPRESSURE: 39427500 173.548 -25.6868 42.7248 14.761 45.5881 429.209 -16.4368 142.883 364.352 PRESSAVG: 39427500 -8.80123 -15.8493 17.7464 -15.8493 -32.3399 22.99 17.7464 22.99 -6.03128 GPRESSAVG: 39427500 -8.42856 -14.9391 16.9185 -17.018 -33.4602 23.1997 19.4842 19.9716 -5.04587 TIMING: 39427500 CPU: 6807.73, 0.00929225/step Wall: 6807.73, 0.00929225/step, 27.2895 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39427500 1900.2464 10424.1645 6838.4882 88.4818 -81737.8329 804.8099 0.0000 0.0000 24377.5769 -37304.0652 309.7934 -61681.6420 -37119.5918 311.2347 166.6890 194.4960 349716.8245 -15.7241 -15.6449 PRESSURE: 39428000 435.553 -478.157 -112.399 -478.157 755.237 32.9539 -112.399 32.9539 -253.976 GPRESSURE: 39428000 369.029 -371.62 -42.9216 -330.442 683.324 -0.0642523 -70.9134 -19.9267 -85.1883 PRESSAVG: 39428000 -78.2987 -19.5117 -37.3326 -19.5117 78.0649 10.0542 -37.3326 10.0542 -4.40967 GPRESSAVG: 39428000 -77.352 -18.7353 -38.3896 -20.535 78.2142 10.3522 -37.7362 10.7358 -4.7686 TIMING: 39428000 CPU: 6812.4, 0.00933454/step Wall: 6812.4, 0.00933454/step, 27.4124 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39428000 1923.1042 10571.7710 6855.7120 88.0411 -81454.8874 517.7429 0.0000 0.0000 24261.7595 -37236.7568 308.3216 -61498.5163 -37049.7856 310.1999 312.2713 322.3883 349610.9147 -1.5478 -1.3021 LDB: ============= START OF LOAD BALANCING ============== 6815.79 LDB: ============== END OF LOAD BALANCING =============== 6815.79 LDB: =============== DONE WITH MIGRATION ================ 6815.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6816.17 LDB: Largest compute 1118 load 0.040041 is 12.1% of average load 0.329846 LDB: Average compute 0.011250 is 3.4% of average load 0.329846 LDB: TIME 6816.17 LOAD: AVG 0.329846 MAX 0.360416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6816.18 LOAD: AVG 0.329846 MAX 0.360416 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6816.18 LOAD: AVG 0.329846 MAX 0.347715 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6816.18 LDB: =============== DONE WITH MIGRATION ================ 6816.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 39428500 217.434 -68.5742 -277.547 -68.5742 -86.0709 -15.3632 -277.547 -15.3632 -317.432 GPRESSURE: 39428500 206.234 119.911 -146.636 -79.861 -57.249 -88.8889 -326.525 -89.1794 -275.983 PRESSAVG: 39428500 -79.1473 -5.38063 13.2086 -5.38063 13.8291 14.102 13.2086 14.102 6.73965 GPRESSAVG: 39428500 -77.2711 -6.60741 13.6268 -5.47496 14.6618 11.6529 12.8125 14.5093 7.69839 TIMING: 39428500 CPU: 6817.07, 0.00933961/step Wall: 6817.07, 0.00933961/step, 27.426 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39428500 1876.1235 10350.8026 6846.0061 83.4002 -81527.7761 412.6658 0.0000 0.0000 24303.9117 -37654.8663 308.8573 -61958.7780 -37462.4620 309.3449 -62.0229 -42.3325 349574.6511 -19.5262 -18.3036 PRESSURE: 39429000 -1448.57 93.9755 332.303 93.9755 -795.369 -221.107 332.303 -221.107 -987.768 GPRESSURE: 39429000 -1341.42 -61.5192 342.694 249.587 -868.512 -177.433 165.016 -204.112 -914.451 PRESSAVG: 39429000 -61.4512 46.1067 14.4606 46.1067 67.3994 13.6866 14.4606 13.6866 12.9509 GPRESSAVG: 39429000 -60.7345 44.0643 15.4674 46.8778 69.4826 14.5233 15.9129 14.3482 11.509 TIMING: 39429000 CPU: 6821.76, 0.00938449/step Wall: 6821.76, 0.00938449/step, 27.5565 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39429000 1974.1381 10525.1882 6832.8193 91.3394 -81164.6084 254.3436 0.0000 0.0000 24436.8540 -37049.9258 310.5467 -61486.7798 -36881.0114 309.3890 -1077.2356 -1041.4626 350417.1017 6.2997 6.7524 PRESSURE: 39429500 174.956 376.446 41.8559 376.446 88.8036 -55.6721 41.8559 -55.6721 748.587 GPRESSURE: 39429500 409.351 397.912 -80.111 229.874 -49.7518 -79.6467 38.8181 18.4476 705.612 PRESSAVG: 39429500 37.623 -3.71907 -19.8989 -3.71907 -9.83605 7.43388 -19.8989 7.43388 17.8691 GPRESSAVG: 39429500 36.1188 -4.91444 -18.4034 -4.88067 -12.2859 6.4688 -21.0283 7.5896 18.6964 TIMING: 39429500 CPU: 6826.44, 0.0093608/step Wall: 6826.44, 0.0093608/step, 27.4856 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39429500 1896.5248 10468.4936 6811.5097 90.7950 -81543.6926 514.2311 0.0000 0.0000 24598.3735 -37163.7649 312.5993 -61762.1385 -36984.8508 310.8578 337.4487 355.0702 348599.8925 15.2187 14.1764 LDB: ============= START OF LOAD BALANCING ============== 6830.78 LDB: ============== END OF LOAD BALANCING =============== 6830.78 LDB: =============== DONE WITH MIGRATION ================ 6830.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6831.15 LDB: Largest compute 3083 load 0.043873 is 13.3% of average load 0.329214 LDB: Average compute 0.011311 is 3.4% of average load 0.329214 LDB: TIME 6831.16 LOAD: AVG 0.329214 MAX 0.365699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6831.16 LOAD: AVG 0.329214 MAX 0.365699 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6831.16 LOAD: AVG 0.329214 MAX 0.347021 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6831.16 LDB: =============== DONE WITH MIGRATION ================ 6831.17 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39430000 WRITING COORDINATES TO RESTART FILE AT STEP 39430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39430000 -47.1424 -66.4717 -245.277 -66.4717 -72.0201 89.0121 -245.277 89.0121 83.7499 GPRESSURE: 39430000 -94.6797 -26.9898 -284.845 168.752 -94.1734 259.482 -104.57 135.512 96.5743 PRESSAVG: 39430000 17.1249 38.9382 1.43319 38.9382 18.6771 -5.00639 1.43319 -5.00639 -13.3439 GPRESSAVG: 39430000 14.8813 37.4919 1.396 39.3833 19.0062 -3.91176 2.19821 -7.10587 -14.1098 TIMING: 39430000 CPU: 6831.15, 0.00941856/step Wall: 6831.15, 0.00941856/step, 27.6539 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39430000 1913.0274 10404.8172 6848.9921 89.6542 -81584.0426 562.4961 0.0000 0.0000 24378.5646 -37386.4910 309.8060 -61765.0556 -37210.8021 310.0035 -11.8042 -30.7596 349282.5686 7.4860 6.5926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39430000 PRESSURE: 39430500 196.041 -139.112 -215.751 -139.112 -216.471 -189.843 -215.751 -189.843 143.956 GPRESSURE: 39430500 226.291 -105.875 -40.3294 -13.1188 -232.755 -267.487 -138.145 -139.2 212.948 PRESSAVG: 39430500 -6.73557 -29.5943 -21.726 -29.5943 19.9372 -49.6589 -21.726 -49.6589 -18.1446 GPRESSAVG: 39430500 -5.95418 -29.6461 -21.823 -29.5225 20.7817 -50.9246 -21.4731 -49.0984 -17.1038 TIMING: 39430500 CPU: 6835.84, 0.0093867/step Wall: 6835.84, 0.0093867/step, 27.5591 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39430500 1904.8021 10412.6702 6841.9540 88.1963 -81594.9504 499.2635 0.0000 0.0000 24215.2802 -37632.7841 307.7309 -61848.0643 -37464.0165 308.9084 41.1754 68.8281 349223.7263 -1.6477 -0.7588 PRESSURE: 39431000 -443.822 -167.964 206.988 -167.964 -103.314 -254.792 206.988 -254.792 -814.364 GPRESSURE: 39431000 -522.709 -35.4873 148.422 -202.008 -55.3873 -250.062 125.049 -166.1 -670.708 PRESSAVG: 39431000 -47.716 -23.2809 0.598759 -23.2809 17.2297 -36.3832 0.598759 -36.3832 5.80422 GPRESSAVG: 39431000 -49.2923 -23.0748 1.94277 -23.9436 16.4831 -35.252 -2.72391 -36.0005 6.9822 TIMING: 39431000 CPU: 6840.54, 0.00940067/step Wall: 6840.54, 0.00940067/step, 27.5988 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39431000 1951.7829 10375.1368 6872.8543 88.0176 -81256.4692 277.7522 0.0000 0.0000 24294.0787 -37396.8468 308.7323 -61690.9255 -37222.6154 308.9225 -453.8335 -416.2680 349053.3865 -8.2274 -8.6090 LDB: ============= START OF LOAD BALANCING ============== 6845.85 LDB: ============== END OF LOAD BALANCING =============== 6845.85 LDB: =============== DONE WITH MIGRATION ================ 6845.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6846.22 LDB: Largest compute 3083 load 0.039885 is 12.0% of average load 0.331046 LDB: Average compute 0.011285 is 3.4% of average load 0.331046 LDB: TIME 6846.23 LOAD: AVG 0.331046 MAX 0.360736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6846.23 LOAD: AVG 0.331046 MAX 0.360736 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6846.23 LOAD: AVG 0.331046 MAX 0.349045 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6846.24 LDB: =============== DONE WITH MIGRATION ================ 6846.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 39431500 -8.05364 57.8982 108.042 57.8982 104.01 23.3727 108.042 23.3727 -526.139 GPRESSURE: 39431500 -20.6215 -3.13675 57.903 114.764 -12.0677 150.182 258.874 18.4426 -334.022 PRESSAVG: 39431500 20.1592 4.94593 13.5699 4.94593 -24.6436 -51.9612 13.5699 -51.9612 -5.16858 GPRESSAVG: 39431500 20.6298 3.70206 15.2021 6.47954 -25.8311 -51.6959 13.3515 -53.4337 -6.93707 TIMING: 39431500 CPU: 6845.27, 0.00944522/step Wall: 6845.27, 0.00944522/step, 27.7283 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39431500 1941.7594 10471.5681 6780.4549 84.5405 -81584.2951 467.5515 0.0000 0.0000 24277.2426 -37561.1780 308.5184 -61838.4207 -37389.0413 308.9078 -143.3941 -122.2372 347995.2748 -3.2177 -4.0461 PRESSURE: 39432000 160.964 -207.765 -57.1292 -207.765 -32.272 -177.405 -57.1292 -177.405 518.478 GPRESSURE: 39432000 130.484 -103.986 -223.249 -180.23 125.753 -48.7055 -138.912 -41.5802 503.838 PRESSAVG: 39432000 -64.3196 20.7641 59.0478 20.7641 94.7609 -11.0502 59.0478 -11.0502 -13.1891 GPRESSAVG: 39432000 -65.9181 21.823 57.6954 17.3889 95.7654 -11.899 57.9424 -10.1919 -13.4078 TIMING: 39432000 CPU: 6849.92, 0.00931362/step Wall: 6849.92, 0.00931362/step, 27.3406 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39432000 1923.5764 10540.1450 6799.6862 83.0820 -81447.8597 408.1150 0.0000 0.0000 24240.2840 -37452.9712 308.0487 -61693.2551 -37291.9578 309.3591 215.7234 253.3580 347625.0206 5.7508 5.4798 PRESSURE: 39432500 52.8367 -205.129 -205.622 -205.129 -53.6976 -83.6906 -205.622 -83.6906 582.69 GPRESSURE: 39432500 47.2844 -98.3205 -399.408 -233.464 -31.2577 97.1265 -102.472 -129.926 608.817 PRESSAVG: 39432500 43.2378 -41.2298 -27.7543 -41.2298 -2.99808 -23.0199 -27.7543 -23.0199 14.8271 GPRESSAVG: 39432500 42.373 -41.5345 -26.7898 -40.8188 -2.43499 -22.9946 -29.3589 -23.7148 14.3962 TIMING: 39432500 CPU: 6854.61, 0.00936897/step Wall: 6854.61, 0.00936897/step, 27.5018 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39432500 1906.2892 10367.8943 6783.6540 85.8704 -81610.6645 603.5296 0.0000 0.0000 24394.0062 -37469.4207 310.0022 -61863.4270 -37293.8431 310.0591 193.9430 208.2813 347632.4309 18.3556 18.1114 LDB: ============= START OF LOAD BALANCING ============== 6860.83 LDB: ============== END OF LOAD BALANCING =============== 6860.83 LDB: =============== DONE WITH MIGRATION ================ 6860.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6861.2 LDB: Largest compute 832 load 0.042254 is 12.8% of average load 0.330188 LDB: Average compute 0.011318 is 3.4% of average load 0.330188 LDB: TIME 6861.2 LOAD: AVG 0.330188 MAX 0.354342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6861.21 LOAD: AVG 0.330188 MAX 0.354342 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6861.21 LOAD: AVG 0.330188 MAX 0.348124 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6861.21 LDB: =============== DONE WITH MIGRATION ================ 6861.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 39433000 209.168 191.211 -39.4303 191.211 51.78 -312.527 -39.4303 -312.527 -332.918 GPRESSURE: 39433000 131.302 -25.9818 -24.3594 174.134 122.073 -359.437 -215.258 -171.003 -328.261 PRESSAVG: 39433000 17.3344 -9.89762 -16.0469 -9.89762 2.4163 -50.4564 -16.0469 -50.4564 16.7919 GPRESSAVG: 39433000 17.0981 -11.7734 -16.1781 -9.06431 1.57732 -51.6373 -14.3126 -51.6705 16.8118 TIMING: 39433000 CPU: 6859.31, 0.00940736/step Wall: 6859.31, 0.00940735/step, 27.6132 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39433000 1934.0147 10512.1388 6840.1764 94.1356 -81221.3651 277.4021 0.0000 0.0000 24456.0146 -37107.4828 310.7902 -61563.4974 -36924.5233 309.6519 -23.9899 -24.9622 349516.5246 12.1808 11.8291 PRESSURE: 39433500 -175.836 167.471 402.872 167.471 62.0034 -194.093 402.872 -194.093 -223.619 GPRESSURE: 39433500 -127.18 22.8364 285.395 243.092 1.90464 -207.034 356.839 -190.293 -154.937 PRESSAVG: 39433500 22.0069 53.133 39.3358 53.133 -22.2163 -102.087 39.3358 -102.087 -17.087 GPRESSAVG: 39433500 20.4188 54.0096 39.3335 50.6797 -21.0116 -102.662 38.5654 -102.256 -17.0906 TIMING: 39433500 CPU: 6863.98, 0.00933882/step Wall: 6863.98, 0.00933882/step, 27.4107 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39433500 1926.8709 10446.5291 6937.7784 102.9059 -81346.8893 351.3048 0.0000 0.0000 24222.0998 -37359.4004 307.8176 -61581.5002 -37178.4111 310.8003 -112.4836 -93.4040 347697.4240 -5.7655 -5.8945 PRESSURE: 39434000 -263.62 145.121 301.801 145.121 171.665 271.937 301.801 271.937 -234.243 GPRESSURE: 39434000 -258.904 247.652 312.367 167.662 209.771 366.282 333.4 298.133 -144.019 PRESSAVG: 39434000 -43.6407 62.8497 46.7787 62.8497 49.6807 1.54337 46.7787 1.54337 4.54297 GPRESSAVG: 39434000 -44.5087 63.0077 47.6264 63.6749 50.1493 2.42121 45.8885 0.639189 5.38865 TIMING: 39434000 CPU: 6868.64, 0.00932953/step Wall: 6868.64, 0.00932953/step, 27.3822 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39434000 1880.9497 10342.4545 6834.3207 89.9021 -81063.5484 371.0163 0.0000 0.0000 24374.3397 -37170.5654 309.7523 -61544.9051 -36993.8562 310.4106 -108.7328 -64.3840 350046.3500 3.5276 3.6764 PRESSURE: 39434500 278.558 59.389 -349.559 59.389 -351.3 319.547 -349.559 319.547 381.831 GPRESSURE: 39434500 273.247 98.8682 -483.132 -18.0616 -234.604 482.404 -191.526 94.7842 326.48 PRESSAVG: 39434500 10.1825 -12.604 -19.1294 -12.604 -38.255 42.8536 -19.1294 42.8536 23.9595 GPRESSAVG: 39434500 8.74526 -14.2276 -18.3681 -12.7346 -38.8499 41.7633 -18.7942 45.012 24.1284 TIMING: 39434500 CPU: 6873.34, 0.00938684/step Wall: 6873.34, 0.00938684/step, 27.5491 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39434500 1918.5356 10529.0987 6940.8038 108.7912 -81413.6591 492.8658 0.0000 0.0000 24335.7024 -37087.8616 309.2613 -61423.5640 -36914.2119 310.3755 103.0297 121.7079 349939.2773 -1.3710 -1.9921 LDB: ============= START OF LOAD BALANCING ============== 6875.8 LDB: ============== END OF LOAD BALANCING =============== 6875.8 LDB: =============== DONE WITH MIGRATION ================ 6875.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6876.17 LDB: Largest compute 1184 load 0.041641 is 12.6% of average load 0.329598 LDB: Average compute 0.011255 is 3.4% of average load 0.329598 LDB: TIME 6876.18 LOAD: AVG 0.329598 MAX 0.352681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6876.18 LOAD: AVG 0.329598 MAX 0.352681 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6876.18 LOAD: AVG 0.329598 MAX 0.347448 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6876.18 LDB: =============== DONE WITH MIGRATION ================ 6876.19 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39435000 WRITING COORDINATES TO RESTART FILE AT STEP 39435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39435000 -425.501 -318.468 550.317 -318.468 -178.452 111.903 550.317 111.903 127.53 GPRESSURE: 39435000 -306.326 -305.202 583.728 -222.873 -206.484 -11.152 499.162 31.1262 32.4426 PRESSAVG: 39435000 40.7044 -13.1502 -0.855702 -13.1502 -51.0793 28.6286 -0.855702 28.6286 8.16548 GPRESSAVG: 39435000 42.0891 -11.9006 -3.4799 -14.496 -52.3062 27.7521 -1.10577 28.6672 7.92798 TIMING: 39435000 CPU: 6878.05, 0.00942745/step Wall: 6878.05, 0.00942746/step, 27.667 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39435000 1922.0172 10458.6227 6868.4336 86.7819 -81408.2319 415.2660 0.0000 0.0000 24401.2889 -37255.8217 310.0948 -61657.1105 -37088.0309 310.2865 -158.8077 -160.1223 347760.7720 -0.7365 -0.7630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39435000 PRESSURE: 39435500 95.1467 233.535 438.647 233.535 64.7315 316.881 438.647 316.881 144.195 GPRESSURE: 39435500 164.502 125.965 519.427 220.338 21.3401 298.236 347.766 288.697 131.091 PRESSAVG: 39435500 -35.3356 63.934 -5.95273 63.934 36.9423 11.2762 -5.95273 11.2762 -1.56355 GPRESSAVG: 39435500 -36.5759 61.7175 -5.77551 64.8447 36.2625 13.8534 -7.02636 9.97889 -2.77204 TIMING: 39435500 CPU: 6882.74, 0.00937771/step Wall: 6882.74, 0.00937771/step, 27.5197 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39435500 1915.0802 10412.6972 6848.1713 96.0859 -81507.2296 527.4641 0.0000 0.0000 24397.3824 -37310.3485 310.0451 -61707.7309 -37133.7611 309.4831 101.3578 105.6444 348433.1245 0.0144 -1.0285 PRESSURE: 39436000 137.926 43.9736 -94.7241 43.9736 -203.086 456.14 -94.7241 456.14 316.056 GPRESSURE: 39436000 190.881 -122.594 99.4474 71.5738 -186.524 542.982 -225.515 468.504 325.112 PRESSAVG: 39436000 6.41242 -6.48342 22.2295 -6.48342 -15.1945 0.39778 22.2295 0.39778 1.65233 GPRESSAVG: 39436000 6.20206 -5.48574 21.6894 -8.82178 -14.6693 -0.467883 20.7102 1.05521 2.24277 TIMING: 39436000 CPU: 6887.41, 0.00934363/step Wall: 6887.41, 0.00934363/step, 27.4184 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39436000 1868.6198 10420.8056 6883.9330 82.6182 -81476.8739 539.7403 0.0000 0.0000 24407.2720 -37273.8851 310.1708 -61681.1571 -37089.7407 309.8398 83.6322 109.8230 349461.2699 -2.3766 -2.0748 LDB: ============= START OF LOAD BALANCING ============== 6890.82 LDB: ============== END OF LOAD BALANCING =============== 6890.82 LDB: =============== DONE WITH MIGRATION ================ 6890.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6891.2 LDB: Largest compute 454 load 0.045457 is 13.8% of average load 0.330339 LDB: Average compute 0.011287 is 3.4% of average load 0.330339 LDB: TIME 6891.2 LOAD: AVG 0.330339 MAX 0.36016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6891.2 LOAD: AVG 0.330339 MAX 0.36016 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6891.21 LOAD: AVG 0.330339 MAX 0.347966 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6891.21 LDB: =============== DONE WITH MIGRATION ================ 6891.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 39436500 -246.511 -27.4047 227.119 -27.4047 -362.467 34.9189 227.119 34.9189 209.49 GPRESSURE: 39436500 -242.036 -41.0528 167.528 100.986 -242.879 166.17 167.383 -53.8182 115.715 PRESSAVG: 39436500 -22.0626 29.2614 -17.453 29.2614 -16.609 51.8211 -17.453 51.8211 -26.2955 GPRESSAVG: 39436500 -23.7947 29.8192 -16.6048 28.8163 -17.1454 52.9827 -20.4909 50.0802 -26.321 TIMING: 39436500 CPU: 6892.12, 0.00941801/step Wall: 6892.12, 0.00941801/step, 27.6353 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39436500 1926.1172 10402.2856 6922.6891 78.9749 -81171.9565 400.5089 0.0000 0.0000 24342.0578 -37099.3230 309.3420 -61441.3808 -36931.1112 310.9885 -133.1627 -123.0666 349721.6784 -21.6557 -22.4204 PRESSURE: 39437000 92.4972 17.9313 117.545 17.9313 58.4291 354.317 117.545 354.317 284.99 GPRESSURE: 39437000 83.1058 -0.249722 164.202 238.241 11.8485 325.544 99.803 96.0205 384.064 PRESSAVG: 39437000 -44.8273 -10.6569 21.3993 -10.6569 32.3152 -31.355 21.3993 -31.355 15.1221 GPRESSAVG: 39437000 -44.523 -10.3908 21.7489 -10.9511 31.9268 -33.1715 21.4559 -31.6904 15.1062 TIMING: 39437000 CPU: 6896.78, 0.00931055/step Wall: 6896.78, 0.00931055/step, 27.3187 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39437000 1949.5156 10454.7718 6881.7908 87.0298 -81458.4570 451.9342 0.0000 0.0000 24297.9322 -37335.4826 308.7813 -61633.4148 -37166.9198 310.1459 145.3055 159.6726 348782.3313 0.8700 0.8367 PRESSURE: 39437500 -31.5996 416.445 -39.7464 416.445 88.9166 -124.498 -39.7464 -124.498 -176.573 GPRESSURE: 39437500 -42.7397 363.376 35.6092 241.809 211.497 -63.1585 -55.6306 108.22 -237.64 PRESSAVG: 39437500 -1.54838 1.36265 37.4297 1.36265 -1.37569 -59.8509 37.4297 -59.8509 -14.0709 GPRESSAVG: 39437500 -2.36629 1.26235 35.4825 0.388984 -1.54287 -58.5167 36.8876 -60.9046 -13.2463 TIMING: 39437500 CPU: 6901.42, 0.00928207/step Wall: 6901.42, 0.00928207/step, 27.2339 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39437500 1880.7648 10356.0922 6833.4658 88.9293 -81532.7417 513.2332 0.0000 0.0000 24252.6781 -37607.5783 308.2062 -61860.2565 -37435.2201 308.4703 -39.7521 -22.9610 349115.6571 -5.6650 -5.7185 LDB: ============= START OF LOAD BALANCING ============== 6905.75 LDB: ============== END OF LOAD BALANCING =============== 6905.75 LDB: =============== DONE WITH MIGRATION ================ 6905.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6906.12 LDB: Largest compute 454 load 0.041950 is 12.7% of average load 0.330674 LDB: Average compute 0.011298 is 3.4% of average load 0.330674 LDB: TIME 6906.12 LOAD: AVG 0.330674 MAX 0.359077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6906.12 LOAD: AVG 0.330674 MAX 0.359077 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6906.13 LOAD: AVG 0.330674 MAX 0.348551 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6906.13 LDB: =============== DONE WITH MIGRATION ================ 6906.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 39438000 -164.58 134.71 -115.715 134.71 388.565 -219.47 -115.715 -219.47 -401.567 GPRESSURE: 39438000 -69.4964 176.497 -74.1404 -17.1376 356.944 -78.757 -165.659 -222.343 -356.044 PRESSAVG: 39438000 18.0636 14.4733 16.3524 14.4733 20.6641 -3.76988 16.3524 -3.76988 5.92613 GPRESSAVG: 39438000 19.3031 17.2312 18.2668 12.6531 20.955 -3.5245 15.5133 -4.5863 6.83658 TIMING: 39438000 CPU: 6906.09, 0.00934761/step Wall: 6906.09, 0.00934761/step, 27.4248 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39438000 1953.1772 10339.0654 6876.8353 74.5011 -81316.8005 502.0050 0.0000 0.0000 24556.9690 -37014.2477 312.0732 -61571.2167 -36829.6174 309.3858 -59.1939 -22.8653 349110.7678 14.8846 15.6982 PRESSURE: 39438500 385.194 239.154 297.558 239.154 -204.387 186.481 297.558 186.481 86.4545 GPRESSURE: 39438500 411.275 84.3913 97.7356 270.525 -117.45 101.305 515.548 169.11 32.0118 PRESSAVG: 39438500 -53.4538 5.17509 26.7293 5.17509 25.5764 -30.1429 26.7293 -30.1429 -5.69686 GPRESSAVG: 39438500 -56.3968 4.69832 26.6807 5.51562 26.1012 -30.453 26.801 -30.1127 -4.51086 TIMING: 39438500 CPU: 6910.77, 0.00935901/step Wall: 6910.77, 0.00935901/step, 27.457 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39438500 1929.0677 10534.8517 6869.3748 92.7201 -81505.7597 565.9243 0.0000 0.0000 24358.9946 -37154.8264 309.5573 -61513.8211 -36983.6124 310.9634 89.0872 108.6122 348910.0494 -11.1914 -11.6022 PRESSURE: 39439000 941.655 -127.271 -6.46391 -127.271 -131.472 -82.4742 -6.46391 -82.4742 656.548 GPRESSURE: 39439000 848.812 74.898 17.0235 -172.478 31.7725 -223.599 17.3261 -109.51 627.504 PRESSAVG: 39439000 27.7266 -45.9524 70.1716 -45.9524 29.4458 16.6247 70.1716 16.6247 1.82572 GPRESSAVG: 39439000 27.0486 -48.0331 69.6615 -46.8925 27.5961 16.2561 69.427 16.9304 2.93914 TIMING: 39439000 CPU: 6915.44, 0.00933262/step Wall: 6915.44, 0.00933262/step, 27.3783 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39439000 1870.4223 10487.8784 6867.9007 92.5453 -81407.4526 462.1349 0.0000 0.0000 24362.4791 -37264.0920 309.6016 -61626.5711 -37090.0814 310.4988 488.9101 502.6960 347724.2775 19.6661 19.1946 LDB: ============= START OF LOAD BALANCING ============== 6920.7 LDB: ============== END OF LOAD BALANCING =============== 6920.7 LDB: =============== DONE WITH MIGRATION ================ 6920.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6921.08 LDB: Largest compute 3084 load 0.045336 is 13.7% of average load 0.331428 LDB: Average compute 0.011307 is 3.4% of average load 0.331428 LDB: TIME 6921.08 LOAD: AVG 0.331428 MAX 0.365156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6921.09 LOAD: AVG 0.331428 MAX 0.365156 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6921.09 LOAD: AVG 0.331428 MAX 0.349254 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6921.09 LDB: =============== DONE WITH MIGRATION ================ 6921.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39439500 -338.123 43.6198 230.43 43.6198 -113.026 -29.6509 230.43 -29.6509 -528.198 GPRESSURE: 39439500 -288.469 217.339 143.855 121.68 -121.518 -25.1911 181.824 -47.4932 -474.305 PRESSAVG: 39439500 15.2086 7.14832 57.342 7.14832 1.09794 -13.049 57.342 -13.049 10.4249 GPRESSAVG: 39439500 15.3358 6.88764 56.0369 6.32701 3.22068 -12.4209 58.3121 -13.9585 9.76987 TIMING: 39439500 CPU: 6920.12, 0.00935742/step Wall: 6920.12, 0.00935742/step, 27.4497 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39439500 1872.4398 10493.2016 6861.7685 91.9536 -81649.8564 422.3822 0.0000 0.0000 24532.2749 -37375.8357 311.7593 -61908.1106 -37198.3724 310.6538 -326.4492 -294.7638 348201.3465 8.9105 9.4421 WRITING COORDINATES TO DCD FILE AT STEP 39440000 WRITING COORDINATES TO RESTART FILE AT STEP 39440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39440000 -491.024 -68.5123 -35.03 -68.5123 -160.611 122.895 -35.03 122.895 -62.4619 GPRESSURE: 39440000 -548.141 -22.026 -83.3667 -97.32 -160.19 67.4314 -34.8056 102.806 -5.48667 PRESSAVG: 39440000 -21.5011 54.6643 55.3719 54.6643 77.3733 -26.4298 55.3719 -26.4298 -3.91187 GPRESSAVG: 39440000 -21.4099 55.1418 55.7039 56.2104 75.4705 -26.8602 56.0654 -26.9318 -3.66425 TIMING: 39440000 CPU: 6924.81, 0.00939584/step Wall: 6924.81, 0.00939584/step, 27.5611 hours remaining, 3811.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39440000 1875.0961 10476.0521 6922.0582 95.4478 -81378.9422 353.5175 0.0000 0.0000 24275.8220 -37380.9485 308.5003 -61656.7705 -37209.3274 309.5725 -238.0325 -237.9393 348610.7916 17.3201 16.7988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39440000 PRESSURE: 39440500 -242.217 112.237 63.6048 112.237 -443.172 -101.874 63.6048 -101.874 22.2279 GPRESSURE: 39440500 -136.505 65.2611 61.158 100.7 -484.168 -80.9831 90.4855 -197.489 14.5196 PRESSAVG: 39440500 -41.4668 -1.6388 -7.03935 -1.6388 60.3857 35.8076 -7.03935 35.8076 -7.81328 GPRESSAVG: 39440500 -40.3534 -0.424661 -8.95608 -2.47565 59.3146 36.6927 -7.1463 35.3388 -8.96307 TIMING: 39440500 CPU: 6929.47, 0.00932154/step Wall: 6929.47, 0.00932154/step, 27.3419 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39440500 1918.2325 10459.8775 6881.4262 88.2843 -81418.8022 553.0728 0.0000 0.0000 24473.9443 -37043.9646 311.0181 -61517.9089 -36867.2177 310.7011 -221.0538 -202.0513 349376.1236 3.7019 3.3327 LDB: ============= START OF LOAD BALANCING ============== 6935.69 LDB: ============== END OF LOAD BALANCING =============== 6935.69 LDB: =============== DONE WITH MIGRATION ================ 6935.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6936.06 LDB: Largest compute 3084 load 0.040148 is 12.1% of average load 0.331568 LDB: Average compute 0.011315 is 3.4% of average load 0.331568 LDB: TIME 6936.07 LOAD: AVG 0.331568 MAX 0.35924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6936.07 LOAD: AVG 0.331568 MAX 0.35924 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6936.07 LOAD: AVG 0.331568 MAX 0.34958 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6936.07 LDB: =============== DONE WITH MIGRATION ================ 6936.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 39441000 -823.558 61.197 466.647 61.197 -116.666 279.905 466.647 279.905 309.754 GPRESSURE: 39441000 -669.625 142.047 157.984 126.616 -108.184 61.1447 512.71 246.259 230.466 PRESSAVG: 39441000 -51.6183 20.4955 24.4325 20.4955 62.2869 -2.34703 24.4325 -2.34703 8.32566 GPRESSAVG: 39441000 -52.5783 18.7363 23.5073 20.6706 62.8894 -3.63984 24.4881 -3.15067 8.01715 TIMING: 39441000 CPU: 6934.17, 0.00939855/step Wall: 6934.17, 0.00939855/step, 27.5665 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39441000 1863.2751 10518.6973 6902.4897 88.2599 -81195.0799 359.4697 0.0000 0.0000 24455.8654 -37007.0228 310.7883 -61462.8882 -36829.9139 310.8516 -210.1568 -182.4475 348844.1267 6.3314 6.1094 PRESSURE: 39441500 -224.304 27.4345 93.5612 27.4345 250.558 23.6756 93.5612 23.6756 158.83 GPRESSURE: 39441500 -180.755 41.4623 84.6679 -165.289 312.942 -18.0696 141.847 134.083 184.876 PRESSAVG: 39441500 -57.6071 10.818 13.5351 10.818 63.4297 -58.7138 13.5351 -58.7138 11.4418 GPRESSAVG: 39441500 -57.3003 9.54972 15.0274 10.098 62.004 -59.1806 14.4259 -58.2219 11.7008 TIMING: 39441500 CPU: 6938.82, 0.0092939/step Wall: 6938.82, 0.0092939/step, 27.2582 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39441500 1870.8896 10403.7805 6949.9917 87.8305 -81485.9750 460.0458 0.0000 0.0000 24235.1416 -37478.2954 307.9833 -61713.4370 -37302.1626 310.7094 61.6944 105.6873 349338.2293 5.7548 5.4682 PRESSURE: 39442000 -300.962 140.008 -729.816 140.008 108.47 -70.3436 -729.816 -70.3436 -557.825 GPRESSURE: 39442000 -293.61 251.879 -666.414 106.002 90.5998 -171.116 -560.263 83.4891 -471.286 PRESSAVG: 39442000 18.6036 18.1304 54.4449 18.1304 26.1079 25.5397 54.4449 25.5397 23.6329 GPRESSAVG: 39442000 20.606 19.9871 54.3634 17.4774 27.397 26.3795 56.4555 24.4722 22.188 TIMING: 39442000 CPU: 6943.49, 0.00933434/step Wall: 6943.49, 0.00933434/step, 27.3756 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39442000 1931.8961 10362.9985 6869.1206 83.1426 -81228.2859 267.9267 0.0000 0.0000 24560.1899 -37153.0116 312.1141 -61713.2015 -36974.5754 310.4089 -250.1058 -224.7655 349252.2431 22.7815 23.3970 PRESSURE: 39442500 74.5291 131.024 -148.971 131.024 -205.651 168.194 -148.971 168.194 132.76 GPRESSURE: 39442500 -79.1387 94.5997 -155.047 86.8751 -160.743 125.683 27.1388 140.181 288.594 PRESSAVG: 39442500 -51.948 33.1659 73.3706 33.1659 54.1785 59.2677 73.3706 59.2677 -14.8271 GPRESSAVG: 39442500 -51.8743 35.0291 71.8104 33.1919 53.7909 57.9155 73.954 58.26 -15.393 TIMING: 39442500 CPU: 6948.15, 0.00932768/step Wall: 6948.15, 0.00932768/step, 27.3547 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39442500 1938.7773 10516.8568 6929.3967 96.8636 -81314.7296 613.3339 0.0000 0.0000 24624.8810 -36594.6202 312.9362 -61219.5013 -36418.5897 311.4152 0.5460 16.2374 351208.5340 -4.1989 -4.4921 LDB: ============= START OF LOAD BALANCING ============== 6950.61 LDB: ============== END OF LOAD BALANCING =============== 6950.61 LDB: =============== DONE WITH MIGRATION ================ 6950.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6950.99 LDB: Largest compute 3084 load 0.044472 is 13.5% of average load 0.329681 LDB: Average compute 0.011236 is 3.4% of average load 0.329681 LDB: TIME 6950.99 LOAD: AVG 0.329681 MAX 0.359716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6950.99 LOAD: AVG 0.329681 MAX 0.359716 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6950.99 LOAD: AVG 0.329681 MAX 0.347574 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6951 LDB: =============== DONE WITH MIGRATION ================ 6951 Info: useSync: 1 useProxySync: 0 PRESSURE: 39443000 567.173 407.702 -207.048 407.702 -171.066 -259.498 -207.048 -259.498 -159.873 GPRESSURE: 39443000 563.499 337.799 -219.247 284.331 -147.309 -203.571 -61.875 -289.339 -125.776 PRESSAVG: 39443000 -31.4821 43.0211 60.5374 43.0211 12.5511 -37.811 60.5374 -37.811 -11.6604 GPRESSAVG: 39443000 -31.2466 43.108 61.2089 40.3492 12.3062 -37.3232 60.3434 -34.6762 -10.7101 TIMING: 39443000 CPU: 6952.81, 0.00930863/step Wall: 6952.81, 0.00930863/step, 27.2976 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39443000 1890.8775 10400.2138 6954.8563 87.5305 -81412.0069 569.5725 0.0000 0.0000 24614.1815 -36894.7747 312.8002 -61508.9563 -36711.3877 311.9194 78.7446 96.8047 349495.5773 -10.1971 -9.8835 PRESSURE: 39443500 -595.747 348.208 -159.704 348.208 84.8261 -158.197 -159.704 -158.197 -243.568 GPRESSURE: 39443500 -497.106 262.431 -128.081 297.683 55.7786 -213.097 -187.399 -5.80968 -201.024 PRESSAVG: 39443500 -30.7893 2.51548 25.3772 2.51548 33.9768 -44.1985 25.3772 -44.1985 10.2235 GPRESSAVG: 39443500 -30.7751 0.6206 23.9632 4.35238 32.8164 -43.119 24.2647 -44.5563 8.98706 TIMING: 39443500 CPU: 6957.46, 0.00929885/step Wall: 6957.46, 0.00929885/step, 27.2676 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39443500 1960.8876 10529.0379 6876.2474 90.1458 -81212.6143 451.5045 0.0000 0.0000 24509.9277 -36794.8635 311.4754 -61304.7912 -36614.0031 311.6702 -251.4963 -214.1173 349342.0253 4.4704 3.6761 PRESSURE: 39444000 -533.906 -274.89 -283.235 -274.89 254.262 87.1828 -283.235 87.1828 -443.166 GPRESSURE: 39444000 -385.16 -206.939 -258.882 -203.189 128.995 139.853 -235.367 22.7598 -405.693 PRESSAVG: 39444000 -89.0114 23.2535 -31.0526 23.2535 75.3422 -6.83173 -31.0526 -6.83173 2.00574 GPRESSAVG: 39444000 -89.8123 22.3684 -30.0338 24.3575 74.739 -9.33157 -30.406 -6.99905 2.60545 TIMING: 39444000 CPU: 6962.12, 0.00932839/step Wall: 6962.12, 0.00932839/step, 27.3529 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39444000 1908.7827 10418.8180 6907.4306 89.8720 -81130.1492 314.0690 0.0000 0.0000 24530.1845 -36960.9926 311.7328 -61491.1770 -36777.9020 311.1464 -240.9363 -220.6194 350795.9692 -3.8878 -4.1559 LDB: ============= START OF LOAD BALANCING ============== 6965.51 LDB: ============== END OF LOAD BALANCING =============== 6965.51 LDB: =============== DONE WITH MIGRATION ================ 6965.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6965.89 LDB: Largest compute 3084 load 0.042749 is 12.9% of average load 0.330327 LDB: Average compute 0.011271 is 3.4% of average load 0.330327 LDB: TIME 6965.89 LOAD: AVG 0.330327 MAX 0.355943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.39 MB LDB: TIME 6965.89 LOAD: AVG 0.330327 MAX 0.355943 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: TIME 6965.89 LOAD: AVG 0.330327 MAX 0.347989 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3811.39 MB LDB: ============== END OF LOAD BALANCING =============== 6965.9 LDB: =============== DONE WITH MIGRATION ================ 6965.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39444500 112.939 101.602 100.561 101.602 83.3348 69.6491 100.561 69.6491 -342.346 GPRESSURE: 39444500 103.729 81.0427 98.6845 163.498 119.2 68.2584 -29.8541 74.0919 -326.219 PRESSAVG: 39444500 -54.4581 -31.2943 8.60184 -31.2943 33.2243 -31.7915 8.60184 -31.7915 5.31154 GPRESSAVG: 39444500 -55.0015 -28.7221 9.79787 -32.7876 34.0089 -30.2418 8.26699 -32.9308 4.27274 TIMING: 39444500 CPU: 6966.78, 0.00932669/step Wall: 6966.78, 0.00932669/step, 27.3466 hours remaining, 3811.394531 MB of memory in use. ENERGY: 39444500 1963.3447 10343.9590 6902.4815 77.7286 -81398.9646 594.2621 0.0000 0.0000 24420.2593 -37096.9293 310.3358 -61517.1886 -36928.6267 311.3979 -48.6907 -34.4301 350485.8531 -5.3074 -5.5733 WRITING COORDINATES TO DCD FILE AT STEP 39445000 WRITING COORDINATES TO RESTART FILE AT STEP 39445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39445000 59.4831 438.937 -45.8646 438.937 192.733 218.923 -45.8646 218.923 342.115 GPRESSURE: 39445000 75.7158 243.972 -56.3095 507.537 241.954 156.557 -23.9828 132.181 248.637 PRESSAVG: 39445000 21.0555 17.7544 50.5417 17.7544 31.1296 42.2762 50.5417 42.2762 14.0662 GPRESSAVG: 39445000 20.2411 16.0673 50.4897 18.1808 32.579 42.3961 51.5418 42.8035 14.2376 TIMING: 39445000 CPU: 6971.49, 0.00941739/step Wall: 6971.49, 0.00941739/step, 27.6113 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39445000 1906.8597 10389.2337 6927.0271 76.6198 -81448.9026 683.9544 0.0000 0.0000 24075.7502 -37389.4577 305.9578 -61465.2079 -37221.8797 310.7614 198.1106 188.7689 349613.9108 22.0838 22.3526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39445000 PRESSURE: 39445500 240.875 182.635 142.427 182.635 29.77 -91.2133 142.427 -91.2133 274.192 GPRESSURE: 39445500 257.976 230.243 67.5673 220.038 -5.39795 -187.332 21.4774 67.4217 294.374 PRESSAVG: 39445500 -25.8758 -9.4376 31.2282 -9.4376 70.7248 -43.4825 31.2282 -43.4825 9.35939 GPRESSAVG: 39445500 -25.9158 -8.66487 32.4136 -10.32 70.2149 -43.8119 31.8191 -44.0112 9.95946 TIMING: 39445500 CPU: 6976.18, 0.00938061/step Wall: 6976.18, 0.00938061/step, 27.5021 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39445500 1986.6694 10483.9274 6954.9476 94.9317 -81383.3922 466.4643 0.0000 0.0000 24168.2792 -37228.1725 307.1336 -61396.4517 -37063.0379 309.6535 181.6122 182.3173 349744.4648 18.0695 18.0862 LDB: ============= START OF LOAD BALANCING ============== 6980.52 LDB: ============== END OF LOAD BALANCING =============== 6980.52 LDB: =============== DONE WITH MIGRATION ================ 6980.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6980.9 LDB: Largest compute 1184 load 0.041659 is 12.6% of average load 0.330440 LDB: Average compute 0.011268 is 3.4% of average load 0.330440 LDB: TIME 6980.9 LOAD: AVG 0.33044 MAX 0.368408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 6980.9 LOAD: AVG 0.33044 MAX 0.368408 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.39 MB LDB: TIME 6980.9 LOAD: AVG 0.33044 MAX 0.348135 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 6980.91 LDB: =============== DONE WITH MIGRATION ================ 6980.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 39446000 -517.884 -199.929 -212.758 -199.929 252.542 -149.69 -212.758 -149.69 -417.946 GPRESSURE: 39446000 -468.33 -217.98 -274.029 -252.463 147.875 -174.027 -181.164 -148.967 -284.509 PRESSAVG: 39446000 -49.971 10.3389 -7.54646 10.3389 45.6463 11.2801 -7.54646 11.2801 -14.8582 GPRESSAVG: 39446000 -48.6193 11.4256 -5.72113 10.5359 44.677 12.3806 -7.57214 12.677 -15.7903 TIMING: 39446000 CPU: 6980.87, 0.00936817/step Wall: 6980.87, 0.00936817/step, 27.4643 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39446000 1894.1761 10352.8680 6943.2004 86.0919 -81482.3623 519.3376 0.0000 0.0000 24425.0619 -37261.6264 310.3969 -61686.6883 -37088.6804 309.4311 -227.7627 -201.6546 349994.7179 -6.3943 -6.5775 PRESSURE: 39446500 -238.584 77.5404 356.062 77.5404 353.495 -15.088 356.062 -15.088 -38.3651 GPRESSURE: 39446500 -130.962 187.579 437.122 261.927 246.513 42.0155 234.891 -268.187 71.5247 PRESSAVG: 39446500 -47.022 -3.25041 23.0764 -3.25041 12.9886 -32.8204 23.0764 -32.8204 7.68416 GPRESSAVG: 39446500 -47.1787 -1.39106 22.8385 -4.17459 12.8901 -34.0622 22.9154 -32.9016 8.46085 TIMING: 39446500 CPU: 6985.54, 0.00935345/step Wall: 6985.54, 0.00935345/step, 27.4199 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39446500 1868.5742 10387.7987 6881.6670 92.9685 -81374.7184 511.6490 0.0000 0.0000 24363.8051 -37268.2559 309.6184 -61632.0610 -37090.4440 310.2352 25.5156 62.3588 349637.8849 -8.7831 -8.6092 PRESSURE: 39447000 202.518 -450.023 -76.8614 -450.023 247.049 -87.8328 -76.8614 -87.8328 -256.633 GPRESSURE: 39447000 278.964 -120.913 -111.348 -366.725 275.193 16.1259 -133.863 -2.57665 -251.888 PRESSAVG: 39447000 33.3127 5.31695 13.9022 5.31695 -5.36651 -9.84253 13.9022 -9.84253 -12.0111 GPRESSAVG: 39447000 32.576 5.37961 14.3912 5.90951 -3.52868 -8.2182 16.2312 -9.0242 -12.8478 TIMING: 39447000 CPU: 6990.22, 0.00934578/step Wall: 6990.22, 0.00934578/step, 27.3961 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39447000 1915.7137 10407.9995 6889.5379 97.5539 -81482.1608 490.4667 0.0000 0.0000 24588.3699 -37092.5192 312.4722 -61680.8891 -36908.4265 309.8224 64.3113 100.7563 347809.2420 5.3117 5.3998 LDB: ============= START OF LOAD BALANCING ============== 6995.49 LDB: ============== END OF LOAD BALANCING =============== 6995.49 LDB: =============== DONE WITH MIGRATION ================ 6995.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6995.87 LDB: Largest compute 3084 load 0.043590 is 13.2% of average load 0.330710 LDB: Average compute 0.011292 is 3.4% of average load 0.330710 LDB: TIME 6995.87 LOAD: AVG 0.33071 MAX 0.366613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 6995.87 LOAD: AVG 0.33071 MAX 0.366613 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.39 MB LDB: TIME 6995.88 LOAD: AVG 0.33071 MAX 0.348099 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 6995.88 LDB: =============== DONE WITH MIGRATION ================ 6995.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 39447500 -479.491 208.482 -165.769 208.482 110.01 94.6949 -165.769 94.6949 19.2552 GPRESSURE: 39447500 -400.584 221.174 -7.50783 125.734 -15.431 -17.6634 -359.199 58.1773 99.9525 PRESSAVG: 39447500 9.58248 49.3549 1.15991 49.3549 28.8317 -26.6784 1.15991 -26.6784 -9.9872 GPRESSAVG: 39447500 11.2733 47.8361 -0.3757 47.9008 26.5443 -24.715 0.274879 -28.0644 -9.85362 TIMING: 39447500 CPU: 6994.92, 0.00941347/step Wall: 6994.92, 0.00941347/step, 27.5932 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39447500 1878.2779 10380.4327 6871.9635 98.3395 -81362.7804 385.6867 0.0000 0.0000 24392.7055 -37355.3747 309.9857 -61748.0802 -37181.2932 310.1703 -116.7420 -105.3541 348858.1653 9.4756 9.3213 PRESSURE: 39448000 -9.81203 27.4023 -18.3798 27.4023 -448.222 -164.473 -18.3798 -164.473 -63.6012 GPRESSURE: 39448000 -23.1324 -53.7633 -109.909 1.6887 -387.724 -137.638 -162.872 -128.771 -83.7479 PRESSAVG: 39448000 52.8531 44.3864 4.88713 44.3864 -2.34177 18.4585 4.88713 18.4585 45.5015 GPRESSAVG: 39448000 51.6784 46.2217 5.95991 43.5163 -1.83983 16.6508 2.40824 21.2539 46.9368 TIMING: 39448000 CPU: 6999.63, 0.0094134/step Wall: 6999.63, 0.0094134/step, 27.5917 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39448000 1960.2542 10403.0421 6920.5167 91.8113 -81468.2024 444.2475 0.0000 0.0000 24409.5683 -37238.7622 310.2000 -61648.3305 -37057.6245 310.3618 -173.8785 -164.8682 348287.3345 32.0043 32.2584 PRESSURE: 39448500 146.623 208.959 -1.22524 208.959 -2.24269 60.7532 -1.22524 60.7532 111.514 GPRESSURE: 39448500 272.771 85.947 79.7938 215.926 -22.9137 -55.7132 6.93234 103.949 79.7439 PRESSAVG: 39448500 -25.7626 29.5204 -8.50189 29.5204 21.7849 -0.161381 -8.50189 -0.161381 -3.0345 GPRESSAVG: 39448500 -26.837 28.8348 -7.93809 30.596 22.1125 0.599371 -8.40213 -0.0583309 -4.63478 TIMING: 39448500 CPU: 7004.32, 0.0093771/step Wall: 7004.32, 0.0093771/step, 27.484 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39448500 1935.9438 10487.0893 6905.2166 91.2837 -81339.4180 392.9952 0.0000 0.0000 24427.0063 -37099.8830 310.4216 -61526.8894 -36919.0393 310.0770 85.2982 109.8671 349346.1197 -2.3374 -3.1198 LDB: ============= START OF LOAD BALANCING ============== 7010.53 LDB: ============== END OF LOAD BALANCING =============== 7010.53 LDB: =============== DONE WITH MIGRATION ================ 7010.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7010.91 LDB: Largest compute 3084 load 0.045095 is 13.6% of average load 0.331390 LDB: Average compute 0.011314 is 3.4% of average load 0.331390 LDB: TIME 7010.91 LOAD: AVG 0.33139 MAX 0.372888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7010.91 LOAD: AVG 0.33139 MAX 0.372888 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7010.92 LOAD: AVG 0.33139 MAX 0.349153 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7010.92 LDB: =============== DONE WITH MIGRATION ================ 7010.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 39449000 23.9195 78.4783 -441.087 78.4783 -14.2145 129.312 -441.087 129.312 394.059 GPRESSURE: 39449000 40.995 -103.217 -331.223 -51.0507 147.388 142.459 -362.322 178.04 256.657 PRESSAVG: 39449000 -5.80332 -38.9493 -15.3142 -38.9493 45.8019 76.9957 -15.3142 76.9957 0.821811 GPRESSAVG: 39449000 -5.83005 -39.3531 -16.7985 -39.8002 46.5449 74.3177 -17.125 76.1278 1.13779 TIMING: 39449000 CPU: 7009.02, 0.00940056/step Wall: 7009.02, 0.00940056/step, 27.5515 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39449000 1930.7237 10563.0958 6875.3942 93.6691 -81670.4535 503.3873 0.0000 0.0000 24500.5218 -37203.6616 311.3558 -61704.1835 -37023.3283 310.3119 134.5880 148.3468 348080.8439 13.6068 13.9509 PRESSURE: 39449500 -99.8399 -102.935 489.008 -102.935 -390.651 -110.092 489.008 -110.092 211.831 GPRESSURE: 39449500 -43.2238 8.37318 364.184 -293.897 -381.59 -170.025 486.616 -119.548 229.214 PRESSAVG: 39449500 -10.1542 59.7052 15.4795 59.7052 4.79202 -52.4234 15.4795 -52.4234 -30.3044 GPRESSAVG: 39449500 -10.4538 59.774 13.1117 57.3483 4.52978 -51.6573 16.443 -52.024 -30.36 TIMING: 39449500 CPU: 7013.66, 0.00928968/step Wall: 7013.66, 0.00928968/step, 27.2252 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39449500 1839.1270 10509.2846 6886.7226 84.8945 -81307.2580 443.1568 0.0000 0.0000 24218.5174 -37325.5550 307.7721 -61544.0724 -37148.3651 309.7097 -92.8865 -65.2000 349859.8466 -11.8889 -12.0947 WRITING COORDINATES TO DCD FILE AT STEP 39450000 WRITING COORDINATES TO RESTART FILE AT STEP 39450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39450000 178.149 -199.132 -139.131 -199.132 412.409 -354.592 -139.131 -354.592 363.038 GPRESSURE: 39450000 149.142 -166.359 -96.9302 30.4379 392.603 -363.941 82.9395 -61.5393 482.915 PRESSAVG: 39450000 -16.1941 11.7281 15.7099 11.7281 45.6948 -10.2646 15.7099 -10.2646 20.699 GPRESSAVG: 39450000 -17.6604 12.5057 16.3983 11.8008 46.1753 -10.2553 16.567 -10.0256 19.5538 TIMING: 39450000 CPU: 7018.36, 0.0093941/step Wall: 7018.36, 0.0093941/step, 27.5299 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39450000 1840.0494 10412.5138 6874.0427 89.2487 -81539.2500 486.8175 0.0000 0.0000 24219.5732 -37617.0048 307.7855 -61836.5779 -37430.1908 309.8528 317.8655 341.5531 348721.5834 16.7332 16.0229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39450000 PRESSURE: 39450500 -82.8789 -178.731 -154.367 -178.731 -482.582 274.128 -154.367 274.128 -98.0027 GPRESSURE: 39450500 -64.3107 -225.449 -58.6509 -287.753 -467.584 290.101 -181.544 145.701 -131.56 PRESSAVG: 39450500 -11.387 30.2831 -0.221999 30.2831 48.4447 -44.5219 -0.221999 -44.5219 19.0555 GPRESSAVG: 39450500 -11.6864 30.2522 -0.318346 29.7457 49.1281 -43.2088 -1.15367 -44.5945 17.9274 TIMING: 39450500 CPU: 7023.05, 0.00938056/step Wall: 7023.05, 0.00938056/step, 27.4889 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39450500 1936.5945 10441.2269 6920.6665 96.5987 -81525.5433 593.3606 0.0000 0.0000 24192.0540 -37345.0423 307.4358 -61537.0963 -37163.1367 308.6950 -221.1546 -221.1514 351166.1764 18.7044 18.4564 LDB: ============= START OF LOAD BALANCING ============== 7025.51 LDB: ============== END OF LOAD BALANCING =============== 7025.51 LDB: =============== DONE WITH MIGRATION ================ 7025.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7025.89 LDB: Largest compute 282 load 0.043691 is 13.3% of average load 0.329692 LDB: Average compute 0.011252 is 3.4% of average load 0.329692 LDB: TIME 7025.89 LOAD: AVG 0.329692 MAX 0.367143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7025.9 LOAD: AVG 0.329692 MAX 0.367143 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7025.9 LOAD: AVG 0.329692 MAX 0.347421 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7025.9 LDB: =============== DONE WITH MIGRATION ================ 7025.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39451000 -84.5507 30.7602 -213.754 30.7602 -106.663 158.604 -213.754 158.604 -660.898 GPRESSURE: 39451000 27.4117 36.5449 -91.1809 -61.7725 -53.4953 122.566 -320.778 45.5129 -732.566 PRESSAVG: 39451000 22.9511 -53.9468 -32.4485 -53.9468 -24.1956 13.031 -32.4485 13.031 -11.7791 GPRESSAVG: 39451000 24.0679 -55.7653 -31.8001 -51.4239 -25.1549 13.2432 -31.319 13.4647 -12.3874 TIMING: 39451000 CPU: 7027.76, 0.00941197/step Wall: 7027.76, 0.00941197/step, 27.5797 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39451000 1936.1829 10439.8505 6893.2989 86.2745 -81648.0503 454.8477 0.0000 0.0000 24336.0903 -37501.5054 309.2662 -61837.5958 -37325.9580 308.8512 -284.0373 -252.8832 349209.5346 -4.3412 -4.4914 PRESSURE: 39451500 -291.515 266.979 -285.345 266.979 -602.6 -65.9219 -285.345 -65.9219 -384.561 GPRESSURE: 39451500 -307.658 59.4158 -345.011 193.747 -493.729 -70.8128 -382.853 -165.587 -377.858 PRESSAVG: 39451500 -42.7698 -35.3108 -15.9264 -35.3108 57.6367 34.0742 -15.9264 34.0742 -7.83845 GPRESSAVG: 39451500 -42.6815 -34.9621 -15.3397 -36.3258 58.5553 35.8872 -16.5447 34.0358 -6.0943 TIMING: 39451500 CPU: 7032.47, 0.0094184/step Wall: 7032.47, 0.0094184/step, 27.5972 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39451500 1873.5925 10421.2049 6906.9670 99.1841 -81320.7663 454.6147 0.0000 0.0000 24327.7052 -37237.4979 309.1596 -61565.2030 -37065.0117 309.0847 -426.2252 -393.0816 350110.1723 2.3428 3.2598 PRESSURE: 39452000 -180.594 -310.717 279.344 -310.717 -467.884 228.589 279.344 228.589 -291.668 GPRESSURE: 39452000 -93.7564 -382.129 179.932 -287.757 -579.596 88.6675 -42.6592 277.698 -237.062 PRESSAVG: 39452000 12.6885 15.4443 -13.9401 15.4443 -22.73 28.966 -13.9401 28.966 -2.61706 GPRESSAVG: 39452000 13.168 17.3628 -14.0238 14.3963 -23.5537 28.8187 -12.2402 28.1424 -2.02291 TIMING: 39452000 CPU: 7037.16, 0.00938785/step Wall: 7037.16, 0.00938785/step, 27.5064 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39452000 1908.7339 10425.8440 6900.5511 100.3586 -81284.6370 439.0892 0.0000 0.0000 24501.6955 -37008.3648 311.3707 -61510.0603 -36825.7745 310.1697 -313.3822 -303.4715 349425.2532 -4.2195 -4.1362 LDB: ============= START OF LOAD BALANCING ============== 7040.55 LDB: ============== END OF LOAD BALANCING =============== 7040.55 LDB: =============== DONE WITH MIGRATION ================ 7040.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7040.92 LDB: Largest compute 454 load 0.041714 is 12.7% of average load 0.328622 LDB: Average compute 0.011264 is 3.4% of average load 0.328622 LDB: TIME 7040.92 LOAD: AVG 0.328622 MAX 0.35146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7040.92 LOAD: AVG 0.328622 MAX 0.35146 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7040.92 LOAD: AVG 0.328622 MAX 0.346022 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7040.93 LDB: =============== DONE WITH MIGRATION ================ 7040.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 39452500 -387.986 507.66 -255.429 507.66 6.00034 -293.769 -255.429 -293.769 -698.07 GPRESSURE: 39452500 -260.734 412.949 -168.7 387.168 -53.5417 -463.036 -255.906 -198.149 -594.096 PRESSAVG: 39452500 -22.6928 -17.6076 34.589 -17.6076 20.5185 5.06149 34.589 5.06149 8.37167 GPRESSAVG: 39452500 -23.8664 -16.1278 35.7209 -16.4658 19.2622 5.11277 34.7376 4.26759 9.079 TIMING: 39452500 CPU: 7041.83, 0.00933854/step Wall: 7041.83, 0.00933854/step, 27.3606 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39452500 1896.2838 10424.5530 6906.6763 82.2163 -81405.7160 550.2583 0.0000 0.0000 24573.7193 -36972.0090 312.2860 -61545.7283 -36794.8250 310.8844 -360.0186 -302.7905 348780.1032 2.0658 1.4916 PRESSURE: 39453000 -47.4782 228.693 -140.066 228.693 -313.038 -202.192 -140.066 -202.192 -330.739 GPRESSURE: 39453000 -42.2152 189.023 -159.833 256.438 -312.2 -89.549 -120.756 -377.967 -249.441 PRESSAVG: 39453000 -77.6643 5.50813 29.8673 5.50813 40.9817 -0.848543 29.8673 -0.848543 6.5934 GPRESSAVG: 39453000 -78.6123 3.37478 29.9484 4.92851 41.4807 -1.78455 27.1436 0.569627 5.60009 TIMING: 39453000 CPU: 7046.5, 0.00933633/step Wall: 7046.5, 0.00933633/step, 27.3529 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39453000 1909.3565 10411.7729 6890.1892 79.2006 -81544.8376 479.2598 0.0000 0.0000 24327.3003 -37447.7583 309.1545 -61775.0586 -37263.5755 309.7713 -230.4186 -201.2854 349902.0886 -10.0297 -10.5105 PRESSURE: 39453500 203.248 285.055 28.1303 285.055 70.7115 -87.6872 28.1303 -87.6872 182.838 GPRESSURE: 39453500 243.495 234.776 -47.6464 183.991 71.1859 -132.137 4.07724 -135.889 195.085 PRESSAVG: 39453500 27.8421 -25.4486 -9.52319 -25.4486 -2.52052 -6.74859 -9.52319 -6.74859 -5.33388 GPRESSAVG: 39453500 28.1826 -23.6567 -8.88654 -23.2958 -4.52137 -7.32304 -9.01656 -6.94941 -6.46985 TIMING: 39453500 CPU: 7051.19, 0.00938187/step Wall: 7051.19, 0.00938187/step, 27.485 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39453500 1873.7715 10441.8781 6836.3046 103.4933 -81535.5950 644.5680 0.0000 0.0000 24416.4208 -37219.1586 310.2871 -61635.5795 -37036.6227 309.5254 152.2658 169.9221 349979.6687 6.6626 5.7305 LDB: ============= START OF LOAD BALANCING ============== 7055.54 LDB: ============== END OF LOAD BALANCING =============== 7055.54 LDB: =============== DONE WITH MIGRATION ================ 7055.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7055.93 LDB: Largest compute 454 load 0.041237 is 12.5% of average load 0.330612 LDB: Average compute 0.011263 is 3.4% of average load 0.330612 LDB: TIME 7055.93 LOAD: AVG 0.330612 MAX 0.356333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7055.93 LOAD: AVG 0.330612 MAX 0.356333 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7055.93 LOAD: AVG 0.330612 MAX 0.348564 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7055.94 LDB: =============== DONE WITH MIGRATION ================ 7055.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 39454000 225.412 125.286 -44.3749 125.286 800.298 304.738 -44.3749 304.738 393.73 GPRESSURE: 39454000 250.339 194.283 -53.3269 26.8088 793.469 247.787 119.14 230.983 370.766 PRESSAVG: 39454000 -23.4313 27.1782 25.0416 27.1782 -9.71603 3.36945 25.0416 3.36945 6.6516 GPRESSAVG: 39454000 -25.2574 28.2021 25.8228 25.4178 -9.62754 2.27334 25.7711 1.80283 6.11807 TIMING: 39454000 CPU: 7055.92, 0.00946797/step Wall: 7055.92, 0.00946797/step, 27.7359 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39454000 1939.6738 10437.8445 6872.8694 97.7106 -81548.8151 723.0696 0.0000 0.0000 24297.0542 -37180.5930 308.7701 -61477.6472 -37002.7218 310.1078 473.1469 471.5246 349561.6246 -8.8319 -9.5890 PRESSURE: 39454500 -59.0202 -5.75767 -143.138 -5.75767 -228.875 -123.897 -143.138 -123.897 44.0442 GPRESSURE: 39454500 -61.2922 -102.117 -134.68 -233.341 -208.739 -134.603 -187.46 -264.918 66.9377 PRESSAVG: 39454500 0.718804 9.13493 -18.7868 9.13493 -5.66159 -7.75077 -18.7868 -7.75077 21.6001 GPRESSAVG: 39454500 2.41561 9.04641 -19.293 10.9559 -6.42649 -7.52034 -16.3331 -7.02551 20.7504 TIMING: 39454500 CPU: 7060.6, 0.00936422/step Wall: 7060.6, 0.00936422/step, 27.4306 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39454500 1961.4973 10484.4932 6924.5294 96.8958 -81441.2285 490.6853 0.0000 0.0000 24452.6221 -37030.5055 310.7471 -61483.1276 -36840.0838 309.1818 -81.2838 -67.6978 351089.8796 5.5525 5.5798 WRITING COORDINATES TO DCD FILE AT STEP 39455000 WRITING COORDINATES TO RESTART FILE AT STEP 39455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39455000 172.056 11.4658 252.341 11.4658 336.455 -64.3338 252.341 -64.3338 819.126 GPRESSURE: 39455000 240.502 -189.011 344.648 36.698 466.83 102.581 176.585 -72.8353 662.889 PRESSAVG: 39455000 -38.0781 32.3862 -1.12869 32.3862 16.8978 51.1529 -1.12869 51.1529 -33.4975 GPRESSAVG: 39455000 -38.2839 31.8149 -2.47058 34.1386 18.4172 52.3524 -0.0215442 52.1585 -34.041 TIMING: 39455000 CPU: 7065.3, 0.00938593/step Wall: 7065.3, 0.00938593/step, 27.493 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39455000 1873.5020 10424.3174 6961.3864 85.6009 -81573.2974 609.6832 0.0000 0.0000 24339.2578 -37279.5497 309.3065 -61618.8075 -37101.8545 310.2815 442.5457 456.7403 348832.2573 -18.2259 -17.9692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39455000 LDB: ============= START OF LOAD BALANCING ============== 7070.56 LDB: ============== END OF LOAD BALANCING =============== 7070.56 LDB: =============== DONE WITH MIGRATION ================ 7070.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7070.94 LDB: Largest compute 854 load 0.041638 is 12.6% of average load 0.330492 LDB: Average compute 0.011251 is 3.4% of average load 0.330492 LDB: TIME 7070.94 LOAD: AVG 0.330492 MAX 0.360647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7070.94 LOAD: AVG 0.330492 MAX 0.360647 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7070.95 LOAD: AVG 0.330492 MAX 0.348377 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7070.95 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7070.95 PRESSURE: 39455500 246.688 193.284 327.756 193.284 -125.022 437.379 327.756 437.379 944.936 GPRESSURE: 39455500 225.581 261.492 325.834 221.027 33.4963 395.874 369.746 317.227 872.95 PRESSAVG: 39455500 -17.364 -22.1209 2.04813 -22.1209 44.4238 -16.9332 2.04813 -16.9332 18.1272 GPRESSAVG: 39455500 -17.9703 -20.1349 1.50365 -22.8678 44.016 -18.4267 0.93083 -16.9811 17.765 TIMING: 39455500 CPU: 7069.98, 0.00935844/step Wall: 7069.98, 0.00935845/step, 27.4111 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39455500 1916.8568 10362.2199 6844.5217 83.5690 -81695.5639 715.5858 0.0000 0.0000 24559.4328 -37213.3779 312.1045 -61772.8107 -37027.9203 310.5203 355.5340 377.3425 349524.9246 15.0623 14.6036 PRESSURE: 39456000 80.8369 135.96 153.328 135.96 -3.17505 -157.401 153.328 -157.401 190.498 GPRESSURE: 39456000 68.6547 86.6289 98.8828 84.7815 -35.2897 -225.08 46.57 -147.157 297.952 PRESSAVG: 39456000 -15.0603 4.45332 77.4117 4.45332 26.3858 20.3335 77.4117 20.3335 -11.665 GPRESSAVG: 39456000 -14.6726 6.37009 76.7466 3.02554 27.3048 19.9802 76.9142 21.0093 -11.5994 TIMING: 39456000 CPU: 7074.66, 0.00935969/step Wall: 7074.66, 0.00935969/step, 27.4135 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39456000 1917.9624 10297.3858 6858.0771 96.3541 -81048.3521 409.5382 0.0000 0.0000 24518.1140 -36950.9204 311.5794 -61469.0344 -36771.6633 310.2417 89.3865 110.4390 349135.1642 -0.1132 0.3443 PRESSURE: 39456500 51.6946 -441.179 83.7673 -441.179 -105.486 -115.544 83.7673 -115.544 -87.9922 GPRESSURE: 39456500 119.596 -332.962 -153.791 -471.398 -182.876 -90.1477 38.8057 -163.255 16.8721 PRESSAVG: 39456500 -6.82091 29.8859 43.2922 29.8859 -25.9987 3.97733 43.2922 3.97733 23.9842 GPRESSAVG: 39456500 -6.96033 28.9513 45.9238 28.3017 -26.2859 3.67509 40.1493 4.1263 25.0915 TIMING: 39456500 CPU: 7079.34, 0.00937433/step Wall: 7079.34, 0.00937433/step, 27.4551 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39456500 1883.6891 10514.8973 6897.4328 83.5656 -81215.3883 300.1732 0.0000 0.0000 24264.0579 -37271.5724 308.3508 -61535.6303 -37099.6782 310.5477 -47.2612 -15.4692 350521.5556 -2.9451 -2.7182 LDB: ============= START OF LOAD BALANCING ============== 7085.57 LDB: ============== END OF LOAD BALANCING =============== 7085.57 LDB: =============== DONE WITH MIGRATION ================ 7085.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7085.95 LDB: Largest compute 832 load 0.041953 is 12.7% of average load 0.330406 LDB: Average compute 0.011293 is 3.4% of average load 0.330406 LDB: TIME 7085.95 LOAD: AVG 0.330406 MAX 0.356427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7085.95 LOAD: AVG 0.330406 MAX 0.356427 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7085.95 LOAD: AVG 0.330406 MAX 0.348095 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7085.96 LDB: =============== DONE WITH MIGRATION ================ 7085.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 39457000 -254.316 -83.9021 -41.7828 -83.9021 553.851 184.703 -41.7828 184.703 -27.3689 GPRESSURE: 39457000 -81.0012 -59.6283 -76.2307 -47.2002 474.942 235.799 -85.1804 232.588 -45.1364 PRESSAVG: 39457000 6.67741 0.818662 35.5127 0.818662 -46.0561 52.3658 35.5127 52.3658 -15.7048 GPRESSAVG: 39457000 6.82712 0.919351 35.7574 0.940447 -46.0878 53.8715 37.1409 52.2699 -15.9598 TIMING: 39457000 CPU: 7084.06, 0.00942782/step Wall: 7084.06, 0.00942782/step, 27.6104 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39457000 1912.6589 10303.6342 6858.0191 102.6151 -81424.6429 457.5353 0.0000 0.0000 24473.8719 -37316.3083 311.0171 -61790.1802 -37133.1931 308.2213 90.7218 116.2680 349796.1239 -18.3612 -18.4068 PRESSURE: 39457500 -332.211 158.015 266.543 158.015 142.878 134.66 266.543 134.66 -442.863 GPRESSURE: 39457500 -248.267 203.976 316.74 207.135 3.15456 111.833 73.6354 267.11 -335.033 PRESSAVG: 39457500 -24.6711 -4.79863 30.0602 -4.79863 29.1437 -60.98 30.0602 -60.98 -5.55018 GPRESSAVG: 39457500 -26.0989 -3.17842 28.654 -4.33437 29.7121 -60.8656 28.6059 -58.5911 -6.38921 TIMING: 39457500 CPU: 7088.72, 0.00932957/step Wall: 7088.72, 0.00932957/step, 27.3214 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39457500 1915.2000 10520.8962 6858.2577 85.5741 -81429.0164 400.6092 0.0000 0.0000 24332.7061 -37315.7732 309.2232 -61648.4792 -37137.8323 309.1622 -210.7323 -193.3818 349005.6875 -0.3592 -0.9253 PRESSURE: 39458000 128.637 -97.9577 -30.8559 -97.9577 -147.757 445.329 -30.8559 445.329 -509.44 GPRESSURE: 39458000 102.178 87.647 -30.453 -6.95998 -152.893 262.047 -151.671 257.69 -437.323 PRESSAVG: 39458000 13.4276 -9.4276 -23.8582 -9.4276 -4.8933 9.6268 -23.8582 9.6268 17.8986 GPRESSAVG: 39458000 14.8466 -9.13847 -24.2041 -9.26411 -5.17562 10.2159 -23.4755 7.67513 16.473 TIMING: 39458000 CPU: 7093.4, 0.00936184/step Wall: 7093.4, 0.00936184/step, 27.4146 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39458000 1866.7132 10520.2526 6891.6660 87.4776 -81259.7216 413.3308 0.0000 0.0000 24242.4188 -37237.8626 308.0758 -61480.2814 -37065.4496 308.9085 -176.1866 -162.6796 348604.6707 8.8110 8.7147 PRESSURE: 39458500 -516.82 -59.1986 -344.706 -59.1986 -554.254 -113.57 -344.706 -113.57 -282.33 GPRESSURE: 39458500 -516.473 -53.9562 -369.601 53.6694 -479.291 -123.94 -218.483 -105.136 -331.44 PRESSAVG: 39458500 -1.15603 8.62837 4.46776 8.62837 -14.8255 -17.3889 4.46776 -17.3889 1.46715 GPRESSAVG: 39458500 0.45994 8.77551 5.58994 9.31291 -13.3765 -16.584 2.11621 -18.4343 -1.05289 TIMING: 39458500 CPU: 7098.09, 0.00937188/step Wall: 7098.09, 0.00937188/step, 27.4427 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39458500 1918.9016 10557.2478 6870.5515 92.0290 -81559.4692 447.0692 0.0000 0.0000 24424.6042 -37249.0659 310.3910 -61673.6701 -37068.8513 309.2750 -451.1346 -442.4014 350071.9665 -4.8381 -4.6565 LDB: ============= START OF LOAD BALANCING ============== 7100.55 LDB: ============== END OF LOAD BALANCING =============== 7100.55 LDB: =============== DONE WITH MIGRATION ================ 7100.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7100.94 LDB: Largest compute 1184 load 0.042597 is 13.0% of average load 0.328864 LDB: Average compute 0.011278 is 3.4% of average load 0.328864 LDB: TIME 7100.94 LOAD: AVG 0.328864 MAX 0.371282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7100.94 LOAD: AVG 0.328864 MAX 0.371282 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7100.95 LOAD: AVG 0.328864 MAX 0.346575 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7100.95 LDB: =============== DONE WITH MIGRATION ================ 7100.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 39459000 -162.542 -357.813 438.021 -357.813 161.181 -84.7211 438.021 -84.7211 978.738 GPRESSURE: 39459000 -58.8576 -372.297 398.82 -448.631 231.613 69.6428 107.125 -169.41 814.647 PRESSAVG: 39459000 10.3357 -20.9722 60.1519 -20.9722 13.8954 56.5099 60.1519 56.5099 5.98452 GPRESSAVG: 39459000 11.0172 -22.4472 59.903 -20.5651 11.4492 55.0782 61.7664 57.1986 7.15182 TIMING: 39459000 CPU: 7102.79, 0.00940747/step Wall: 7102.79, 0.00940747/step, 27.5456 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39459000 1891.9326 10503.0538 6915.1523 88.5299 -81327.1617 436.8504 0.0000 0.0000 24414.4756 -37077.1670 310.2623 -61491.6426 -36899.2499 310.2706 325.7923 329.1342 349592.6106 10.0719 9.8727 PRESSURE: 39459500 195.865 120.878 -234.946 120.878 670.101 -102.106 -234.946 -102.106 -132.508 GPRESSURE: 39459500 136.626 51.1819 -70.4995 121.42 771.103 -162.248 -215.476 -133.485 -98.533 PRESSAVG: 39459500 -17.8028 -18.5614 2.36326 -18.5614 46.3975 -9.25019 2.36326 -9.25019 2.83918 GPRESSAVG: 39459500 -18.4222 -18.166 0.887327 -19.7796 46.5946 -9.21034 4.82603 -10.0762 1.73801 TIMING: 39459500 CPU: 7107.46, 0.00933436/step Wall: 7107.46, 0.00933436/step, 27.3302 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39459500 1920.6257 10520.4454 6903.6545 85.3780 -81518.7369 550.4174 0.0000 0.0000 24415.6032 -37122.6127 310.2767 -61538.2159 -36946.8391 311.5188 244.4857 269.7321 349508.5124 10.4780 9.9701 WRITING COORDINATES TO DCD FILE AT STEP 39460000 WRITING COORDINATES TO RESTART FILE AT STEP 39460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39460000 188.563 -122.381 -58.1851 -122.381 160.274 -148.996 -58.1851 -148.996 -60.8174 GPRESSURE: 39460000 153.215 -282.661 17.0075 -165.908 290.18 -157.114 -80.7972 -131.795 -62.0253 PRESSAVG: 39460000 -15.4447 12.7115 -49.282 12.7115 32.6765 -45.9554 -49.282 -45.9554 17.7543 GPRESSAVG: 39460000 -15.7426 12.0499 -48.1725 13.6926 34.2956 -46.4836 -51.1078 -45.0401 18.491 TIMING: 39460000 CPU: 7112.13, 0.00934706/step Wall: 7112.13, 0.00934706/step, 27.3661 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39460000 1940.8939 10390.7251 6877.1043 82.9150 -81604.3508 691.1998 0.0000 0.0000 24206.9974 -37414.5154 307.6257 -61621.5127 -37235.8193 310.2099 96.0068 127.1234 349069.0044 11.6620 12.3480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39460000 LDB: ============= START OF LOAD BALANCING ============== 7115.53 LDB: ============== END OF LOAD BALANCING =============== 7115.53 LDB: =============== DONE WITH MIGRATION ================ 7115.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7115.91 LDB: Largest compute 3083 load 0.042036 is 12.8% of average load 0.329004 LDB: Average compute 0.011278 is 3.4% of average load 0.329004 LDB: TIME 7115.91 LOAD: AVG 0.329004 MAX 0.365544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7115.91 LOAD: AVG 0.329004 MAX 0.365544 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7115.91 LOAD: AVG 0.329004 MAX 0.346791 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7115.92 LDB: =============== DONE WITH MIGRATION ================ 7115.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 39460500 110.699 133.128 397.829 133.128 145.247 311.915 397.829 311.915 -109.27 GPRESSURE: 39460500 125.969 -41.9665 268.817 23.6834 127.374 363.97 353.992 335.946 -60.4461 PRESSAVG: 39460500 -21.6494 -6.4988 21.0025 -6.4988 -3.22473 -1.75071 21.0025 -1.75071 -2.27146 GPRESSAVG: 39460500 -21.7129 -5.4478 20.6119 -5.35871 -2.66528 -1.52074 22.9244 0.0611563 -2.33631 TIMING: 39460500 CPU: 7116.82, 0.00937685/step Wall: 7116.82, 0.00937685/step, 27.452 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39460500 1876.6104 10467.3177 6820.6455 87.1117 -81530.3554 554.5435 0.0000 0.0000 24385.1231 -37339.0034 309.8893 -61724.1266 -37167.3588 308.6265 48.8918 64.2990 349545.7813 -9.0485 -8.9048 PRESSURE: 39461000 137.437 365.224 -238.164 365.224 602.757 -71.5255 -238.164 -71.5255 -354.076 GPRESSURE: 39461000 275.303 337.328 -244.472 342.656 536.059 -93.4317 -107.124 -79.3103 -373.251 PRESSAVG: 39461000 -13.5499 70.9116 -5.00568 70.9116 21.8402 -24.6541 -5.00568 -24.6541 20.864 GPRESSAVG: 39461000 -12.0685 70.4143 -2.54007 72.3519 23.7802 -25.9343 -5.24707 -26.9548 21.4581 TIMING: 39461000 CPU: 7121.51, 0.00936771/step Wall: 7121.51, 0.00936771/step, 27.424 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39461000 1955.8924 10457.0121 6895.8434 93.0274 -81724.3683 505.7744 0.0000 0.0000 24514.3338 -37302.4849 311.5313 -61816.8187 -37131.6867 309.2435 128.7058 146.0369 347775.3314 9.7181 11.0566 PRESSURE: 39461500 -994.929 -140.777 17.106 -140.777 284.526 -185.513 17.106 -185.513 -464.514 GPRESSURE: 39461500 -747.575 -81.7195 78.805 91.359 169.998 -198.112 158.971 -121.177 -541.384 PRESSAVG: 39461500 -52.9508 35.1641 8.56397 35.1641 61.1395 21.0343 8.56397 21.0343 29.8998 GPRESSAVG: 39461500 -51.6026 35.7104 6.9927 33.6508 60.8405 21.7949 9.80109 22.2433 28.3277 TIMING: 39461500 CPU: 7126.2, 0.00939503/step Wall: 7126.2, 0.00939503/step, 27.5026 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39461500 1811.7933 10474.0851 6871.4188 87.6519 -81565.5923 295.3861 0.0000 0.0000 24386.9403 -37638.3167 309.9124 -62025.2571 -37456.0173 309.2181 -391.6388 -372.9871 349503.5639 12.6962 12.5219 LDB: ============= START OF LOAD BALANCING ============== 7130.53 LDB: ============== END OF LOAD BALANCING =============== 7130.54 LDB: =============== DONE WITH MIGRATION ================ 7130.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7130.91 LDB: Largest compute 1184 load 0.043410 is 13.1% of average load 0.331283 LDB: Average compute 0.011324 is 3.4% of average load 0.331283 LDB: TIME 7130.91 LOAD: AVG 0.331283 MAX 0.36163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7130.92 LOAD: AVG 0.331283 MAX 0.36163 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7130.92 LOAD: AVG 0.331283 MAX 0.34924 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7130.92 LDB: =============== DONE WITH MIGRATION ================ 7130.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 39462000 -528.915 202.432 -51.5665 202.432 -299.348 28.2391 -51.5665 28.2391 -379.999 GPRESSURE: 39462000 -550.404 63.6589 -16.6476 351.212 -305.907 28.6252 18.2183 56.0723 -266.564 PRESSAVG: 39462000 3.68723 -9.41793 -13.6265 -9.41793 -29.3449 49.997 -13.6265 49.997 11.1961 GPRESSAVG: 39462000 2.86397 -12.2828 -12.3822 -7.92231 -29.992 49.0986 -16.5973 50.0634 10.0737 TIMING: 39462000 CPU: 7130.89, 0.00937571/step Wall: 7130.89, 0.00937571/step, 27.4448 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39462000 1850.4845 10406.4726 6907.7954 94.5017 -81330.7797 314.5694 0.0000 0.0000 24524.8986 -37232.0575 311.6656 -61756.9561 -37054.3387 308.3927 -402.7541 -374.2917 349822.7192 -4.8205 -5.6848 PRESSURE: 39462500 -80.613 -16.5221 70.4923 -16.5221 -11.0199 382.701 70.4923 382.701 -188.13 GPRESSURE: 39462500 -128.46 100.912 101.434 -1.17153 82.9313 370.861 -38.2545 333.414 -164.349 PRESSAVG: 39462500 -7.30935 41.1116 -50.7273 41.1116 30.8731 13.8283 -50.7273 13.8283 -28.3162 GPRESSAVG: 39462500 -7.0506 41.2047 -51.3229 41.0776 31.8631 14.2178 -51.7063 12.3173 -27.4623 TIMING: 39462500 CPU: 7135.58, 0.00938117/step Wall: 7135.58, 0.00938117/step, 27.4595 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39462500 1906.0069 10432.0076 6863.0570 85.6343 -81164.3011 370.4519 0.0000 0.0000 24460.7581 -37046.3853 310.8505 -61507.1434 -36865.5265 310.6207 -93.2544 -69.9594 349046.8974 -1.5841 -0.8833 PRESSURE: 39463000 -99.3365 48.5836 316.894 48.5836 -86.6703 -16.7761 316.894 -16.7761 260.219 GPRESSURE: 39463000 -66.9076 51.4908 497.557 -4.00851 -29.4615 11.0927 208.041 108.75 265.691 PRESSAVG: 39463000 1.95294 42.1621 26.3469 42.1621 26.5619 26.5335 26.3469 26.5335 18.8309 GPRESSAVG: 39463000 1.46087 43.9864 27.0079 43.5792 27.3034 24.3856 26.3952 28.1548 18.7139 TIMING: 39463000 CPU: 7140.26, 0.00935005/step Wall: 7140.26, 0.00935005/step, 27.3671 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39463000 1872.4643 10298.8495 6849.3295 84.6177 -81171.3800 461.7013 0.0000 0.0000 24356.3076 -37248.1101 309.5231 -61604.4177 -37061.6797 310.4760 24.7373 56.4408 350257.2996 15.7819 15.8260 LDB: ============= START OF LOAD BALANCING ============== 7145.5 LDB: ============== END OF LOAD BALANCING =============== 7145.5 LDB: =============== DONE WITH MIGRATION ================ 7145.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7145.88 LDB: Largest compute 854 load 0.040515 is 12.2% of average load 0.330801 LDB: Average compute 0.011291 is 3.4% of average load 0.330801 LDB: TIME 7145.88 LOAD: AVG 0.330801 MAX 0.358531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7145.88 LOAD: AVG 0.330801 MAX 0.358531 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7145.88 LOAD: AVG 0.330801 MAX 0.348697 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7145.89 LDB: =============== DONE WITH MIGRATION ================ 7145.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39463500 -107.105 -263.799 65.1034 -263.799 -39.2905 -540.896 65.1034 -540.896 839.597 GPRESSURE: 39463500 1.7293 -379.663 -4.80575 -277.435 49.7386 -510.617 132.364 -409.38 715.251 PRESSAVG: 39463500 -2.75227 17.5261 -14.6014 17.5261 -0.0601169 -2.8455 -14.6014 -2.8455 -7.67602 GPRESSAVG: 39463500 -2.9608 17.5547 -14.305 17.7232 0.533688 -2.46911 -14.6477 -2.70769 -7.00607 TIMING: 39463500 CPU: 7144.91, 0.00931381/step Wall: 7144.91, 0.00931381/step, 27.2597 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39463500 1891.1588 10276.2329 6919.3182 88.5661 -81951.2249 841.1628 0.0000 0.0000 24429.7899 -37504.9962 310.4569 -61934.7862 -37318.4379 309.0865 231.0671 255.5731 349699.6894 -3.4961 -3.1444 PRESSURE: 39464000 227.589 -69.8922 161.378 -69.8922 -378.404 -73.4141 161.378 -73.4141 181.07 GPRESSURE: 39464000 259.252 -180.986 184.058 -268.515 -439.621 -165.921 163.134 -228.376 256.886 PRESSAVG: 39464000 33.3354 -55.6677 21.3881 -55.6677 -18.8325 57.0003 21.3881 57.0003 40.401 GPRESSAVG: 39464000 34.9701 -53.6643 23.4088 -56.1952 -18.449 56.629 21.0299 55.5496 41.8102 TIMING: 39464000 CPU: 7149.6, 0.00936406/step Wall: 7149.6, 0.00936406/step, 27.4055 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39464000 1920.5537 10339.7558 6942.9286 93.0262 -81441.2797 476.4121 0.0000 0.0000 24445.1521 -37223.4511 310.6522 -61668.6032 -37046.4486 308.3699 10.0851 25.5056 348383.0183 18.3013 19.4438 PRESSURE: 39464500 239.671 -394.336 -37.1379 -394.336 187.986 497.186 -37.1379 497.186 -181.186 GPRESSURE: 39464500 208.067 -258.543 80.1555 -457.922 204.532 398.87 -137.514 489.401 -155.601 PRESSAVG: 39464500 -10.935 -27.7416 -61.7089 -27.7416 26.2177 16.4198 -61.7089 16.4198 12.248 GPRESSAVG: 39464500 -10.2685 -26.3235 -62.5451 -28.3848 25.0227 15.4139 -64.3345 18.8446 13.0893 TIMING: 39464500 CPU: 7154.27, 0.00934162/step Wall: 7154.27, 0.00934162/step, 27.3385 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39464500 1903.1131 10342.7243 6907.2606 91.3754 -81499.8814 497.8673 0.0000 0.0000 24297.9957 -37459.5450 308.7821 -61757.5407 -37277.4013 309.7013 82.1572 85.6659 349054.6940 9.1769 9.2812 LDB: ============= START OF LOAD BALANCING ============== 7160.46 LDB: ============== END OF LOAD BALANCING =============== 7160.46 LDB: =============== DONE WITH MIGRATION ================ 7160.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7160.84 LDB: Largest compute 1074 load 0.041787 is 12.6% of average load 0.331330 LDB: Average compute 0.011278 is 3.4% of average load 0.331330 LDB: TIME 7160.84 LOAD: AVG 0.33133 MAX 0.366626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7160.84 LOAD: AVG 0.33133 MAX 0.366626 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7160.84 LOAD: AVG 0.33133 MAX 0.349082 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7160.85 LDB: =============== DONE WITH MIGRATION ================ 7160.85 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39465000 WRITING COORDINATES TO RESTART FILE AT STEP 39465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39465000 -223.501 69.4742 56.3799 69.4742 315.47 -0.93331 56.3799 -0.93331 331.86 GPRESSURE: 39465000 -248.13 -17.2602 -4.19682 69.1775 326.961 -101.516 154.352 81.0321 352.163 PRESSAVG: 39465000 -5.12184 -31.2529 -76.895 -31.2529 -68.281 45.076 -76.895 45.076 -1.48022 GPRESSAVG: 39465000 -6.34522 -32.6543 -76.2969 -32.4881 -68.1316 46.9175 -75.8058 43.9477 -0.178931 TIMING: 39465000 CPU: 7158.96, 0.00938331/step Wall: 7158.96, 0.00938331/step, 27.4592 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39465000 1880.2273 10556.0647 6915.2755 97.0721 -81746.6588 563.1741 0.0000 0.0000 24343.8105 -37391.0346 309.3643 -61734.8452 -37215.4814 309.2485 141.2766 143.6648 349898.0434 -24.9610 -24.8853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39465000 PRESSURE: 39465500 -19.651 -64.7692 -374.603 -64.7692 143.355 -320.343 -374.603 -320.343 535.191 GPRESSURE: 39465500 -15.9988 47.5636 -258.666 -122.528 172.688 -378.024 -229.92 -316.077 582.486 PRESSAVG: 39465500 -27.7489 -52.7068 14.5306 -52.7068 -31.2485 -33.3803 14.5306 -33.3803 -25.4035 GPRESSAVG: 39465500 -27.8002 -52.7549 12.2827 -51.2194 -30.7525 -33.9411 14.7281 -34.0078 -25.2444 TIMING: 39465500 CPU: 7163.64, 0.00937296/step Wall: 7163.64, 0.00937296/step, 27.4276 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39465500 1866.2094 10359.1643 6962.0861 102.0226 -81440.9288 534.7546 0.0000 0.0000 24362.0987 -37254.5931 309.5967 -61616.6918 -37071.3956 308.6700 219.6317 246.3918 349743.5926 -28.1336 -27.9323 PRESSURE: 39466000 91.5257 165.263 126.106 165.263 347.381 -377.198 126.106 -377.198 10.958 GPRESSURE: 39466000 138.675 116.109 214.227 160.39 400.079 -364.943 -84.2724 -190.344 48.6432 PRESSAVG: 39466000 -43.7311 -31.2172 13.392 -31.2172 7.02072 -17.492 13.392 -17.492 11.7846 GPRESSAVG: 39466000 -43.2532 -32.5916 14.631 -31.1215 6.08535 -16.5803 12.0456 -18.3511 10.956 TIMING: 39466000 CPU: 7168.31, 0.00932625/step Wall: 7168.31, 0.00932625/step, 27.2896 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39466000 1941.1758 10425.1582 6902.1515 99.4775 -81382.9896 507.9000 0.0000 0.0000 24622.8743 -36884.2522 312.9107 -61507.1265 -36697.7392 311.4318 149.9549 195.7990 348382.8320 -8.3086 -8.7373 PRESSURE: 39466500 134.11 23.1992 4.70268 23.1992 -18.8251 -73.2966 4.70268 -73.2966 205.307 GPRESSURE: 39466500 162.325 -108.626 66.7144 47.4057 95.4817 -172.007 -116.242 -12.0217 176.96 PRESSAVG: 39466500 -13.8243 41.6875 36.7748 41.6875 44.5616 -2.1759 36.7748 -2.1759 -34.9555 GPRESSAVG: 39466500 -15.3174 40.7727 36.1546 40.9996 45.1649 -2.43902 38.7564 -2.17304 -34.1723 TIMING: 39466500 CPU: 7172.99, 0.00936523/step Wall: 7172.99, 0.00936523/step, 27.4024 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39466500 1970.4368 10470.2608 6926.6290 83.6479 -81481.3844 623.0334 0.0000 0.0000 24522.0577 -36885.3188 311.6295 -61407.3765 -36711.0876 311.3755 106.8639 144.9223 351031.8618 -1.4060 -1.4416 LDB: ============= START OF LOAD BALANCING ============== 7175.45 LDB: ============== END OF LOAD BALANCING =============== 7175.45 LDB: =============== DONE WITH MIGRATION ================ 7175.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7175.83 LDB: Largest compute 1140 load 0.043063 is 13.1% of average load 0.328662 LDB: Average compute 0.011239 is 3.4% of average load 0.328662 LDB: TIME 7175.83 LOAD: AVG 0.328662 MAX 0.363709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7175.83 LOAD: AVG 0.328662 MAX 0.363709 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7175.83 LOAD: AVG 0.328662 MAX 0.34654 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7175.84 LDB: =============== DONE WITH MIGRATION ================ 7175.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 39467000 53.7907 -99.6209 158.676 -99.6209 -240.282 -295.009 158.676 -295.009 213.554 GPRESSURE: 39467000 86.767 -31.4442 201.948 -121.613 -274.002 -281.947 200.039 -58.5555 185.689 PRESSAVG: 39467000 -33.5392 46.7918 39.6515 46.7918 -49.9212 25.4202 39.6515 25.4202 4.58733 GPRESSAVG: 39467000 -35.0402 48.5645 37.6026 45.9712 -50.2926 26.5214 39.0636 25.8987 4.26863 TIMING: 39467000 CPU: 7177.67, 0.0093575/step Wall: 7177.67, 0.0093575/step, 27.3785 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39467000 1942.9051 10578.7249 6929.7755 83.5869 -81673.2989 692.8302 0.0000 0.0000 24438.6678 -37006.8086 310.5698 -61445.4764 -36823.1758 311.3284 9.0210 -0.5154 350382.6514 -26.2910 -27.0214 PRESSURE: 39467500 -207.454 -409.365 73.3723 -409.365 410.555 -33.5758 73.3723 -33.5758 718.258 GPRESSURE: 39467500 -120.24 -337.187 -15.2038 -367.016 379.807 -118.611 82.1876 -148.113 696.651 PRESSAVG: 39467500 11.0693 7.52866 71.529 7.52866 20.3481 28.7327 71.529 28.7327 -10.3439 GPRESSAVG: 39467500 11.0672 6.2523 72.2556 6.097 19.9884 28.6987 70.6511 27.0871 -11.5237 TIMING: 39467500 CPU: 7182.34, 0.00935203/step Wall: 7182.34, 0.00935203/step, 27.3612 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39467500 1923.0096 10586.6100 6922.4956 94.9585 -81371.8436 601.8165 0.0000 0.0000 24609.0507 -36633.9027 312.7350 -61242.9534 -36459.7404 311.6639 307.1198 318.7393 349328.9353 7.0245 6.5106 PRESSURE: 39468000 -528.975 -165.749 -169.034 -165.749 363.784 -249.447 -169.034 -249.447 -159.342 GPRESSURE: 39468000 -405.14 -197.09 -80.5025 -237.048 382.344 -265.208 -60.4768 -168.684 -305.407 PRESSAVG: 39468000 -39.9715 -30.0539 16.3096 -30.0539 -2.38038 11.7792 16.3096 11.7792 -2.33232 GPRESSAVG: 39468000 -40.5196 -30.0731 17.7834 -29.2898 -3.70031 9.9173 17.1382 14.7852 -1.49174 TIMING: 39468000 CPU: 7187.03, 0.00936293/step Wall: 7187.03, 0.00936293/step, 27.3918 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39468000 1901.9390 10578.8153 6908.7364 88.2488 -81598.5869 512.6049 0.0000 0.0000 24584.9389 -37023.3036 312.4286 -61608.2425 -36848.0120 312.1311 -108.1777 -109.4008 350207.0498 -14.8947 -15.2372 LDB: ============= START OF LOAD BALANCING ============== 7190.43 LDB: ============== END OF LOAD BALANCING =============== 7190.43 LDB: =============== DONE WITH MIGRATION ================ 7190.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7190.81 LDB: Largest compute 1184 load 0.041338 is 12.5% of average load 0.330522 LDB: Average compute 0.011275 is 3.4% of average load 0.330522 LDB: TIME 7190.82 LOAD: AVG 0.330522 MAX 0.360745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7190.82 LOAD: AVG 0.330522 MAX 0.360745 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7190.82 LOAD: AVG 0.330522 MAX 0.348444 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7190.82 LDB: =============== DONE WITH MIGRATION ================ 7190.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 39468500 -144.681 -61.8326 252.425 -61.8326 -258.432 98.4982 252.425 98.4982 56.0488 GPRESSURE: 39468500 -55.9254 -61.2979 118.517 -12.0314 -238.438 0.258055 540.595 208.179 12.4284 PRESSAVG: 39468500 12.8893 68.6031 74.2802 68.6031 -5.08354 5.68573 74.2802 5.68573 -37.2698 GPRESSAVG: 39468500 12.7327 68.2728 76.6919 67.5265 -6.69344 6.51843 74.5629 3.73838 -36.823 TIMING: 39468500 CPU: 7191.73, 0.00941637/step Wall: 7191.73, 0.00941637/step, 27.5468 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39468500 1894.7994 10385.2095 6913.5217 84.3894 -81360.4385 469.7323 0.0000 0.0000 24547.6071 -37065.1790 311.9542 -61612.7861 -36883.9787 311.0251 -115.6883 -93.9783 350767.9165 -9.8213 -10.2613 PRESSURE: 39469000 -290.598 -215.838 230.63 -215.838 -318.036 190.066 230.63 190.066 185.356 GPRESSURE: 39469000 -251.47 -213.914 194 -174.722 -342.151 168.298 161.898 217.892 216.247 PRESSAVG: 39469000 -80.839 38.2225 46.3243 38.2225 14.5812 31.1094 46.3243 31.1094 -7.92604 GPRESSAVG: 39469000 -80.5284 39.8303 46.011 37.4456 11.852 31.4974 45.6869 30.7815 -5.97828 TIMING: 39469000 CPU: 7196.43, 0.00939474/step Wall: 7196.43, 0.00939474/step, 27.4822 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39469000 1869.4588 10437.2660 6922.4292 98.9586 -81127.8364 380.3000 0.0000 0.0000 24448.7010 -36970.7228 310.6973 -61419.4238 -36794.4699 310.5255 -141.0931 -125.7915 350220.2270 -24.7280 -24.8849 PRESSURE: 39469500 -45.4182 -149.274 317.661 -149.274 -89.9041 473.588 317.661 473.588 -347.804 GPRESSURE: 39469500 -34.9047 -176.291 307.631 -227.658 -64.9822 273.597 455.522 307.224 -313.782 PRESSAVG: 39469500 -41.4382 -0.802706 19.2574 -0.802706 42.6571 44.6846 19.2574 44.6846 21.9993 GPRESSAVG: 39469500 -39.8365 1.75799 18.2386 -0.42686 44.3133 43.7935 18.3256 44.1826 20.7941 TIMING: 39469500 CPU: 7201.16, 0.00945729/step Wall: 7201.16, 0.00945729/step, 27.6639 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39469500 1948.2931 10401.1434 6881.7799 97.5125 -81311.6028 454.1168 0.0000 0.0000 24404.3577 -37124.3994 310.1338 -61528.7571 -36942.1379 309.8315 -161.0421 -137.8897 349293.0745 7.7394 8.4236 LDB: ============= START OF LOAD BALANCING ============== 7205.5 LDB: ============== END OF LOAD BALANCING =============== 7205.5 LDB: =============== DONE WITH MIGRATION ================ 7205.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7205.88 LDB: Largest compute 3083 load 0.040080 is 12.2% of average load 0.329841 LDB: Average compute 0.011274 is 3.4% of average load 0.329841 LDB: TIME 7205.88 LOAD: AVG 0.329841 MAX 0.362912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7205.88 LOAD: AVG 0.329841 MAX 0.362912 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7205.88 LOAD: AVG 0.329841 MAX 0.347025 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7205.88 LDB: =============== DONE WITH MIGRATION ================ 7205.89 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39470000 WRITING COORDINATES TO RESTART FILE AT STEP 39470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39470000 -32.1235 209.327 -78.4168 209.327 250.908 27.7491 -78.4168 27.7491 -17.39 GPRESSURE: 39470000 -170.904 77.5251 76.5671 245.677 336.007 -88.3803 -247.493 -51.633 114.822 PRESSAVG: 39470000 4.68683 -29.0292 5.79675 -29.0292 20.3853 -21.1277 5.79675 -21.1277 11.0643 GPRESSAVG: 39470000 4.91541 -29.2677 7.15052 -28.4449 20.5284 -21.4431 5.8181 -21.557 10.3349 TIMING: 39470000 CPU: 7205.87, 0.00942858/step Wall: 7205.87, 0.00942858/step, 27.5786 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39470000 1875.7457 10497.3545 6956.4532 86.9017 -81289.3952 539.2810 0.0000 0.0000 24304.0995 -37029.5597 308.8597 -61333.6591 -36850.9299 310.0317 67.1314 93.3082 349160.4074 12.0455 11.9262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39470000 PRESSURE: 39470500 356.581 141.1 161.51 141.1 536.359 -100.546 161.51 -100.546 -153.98 GPRESSURE: 39470500 385.68 116.505 139.027 102.108 451.771 -199.921 342.647 25.3049 -63.4569 PRESSAVG: 39470500 -18.5835 -41.3185 23.8685 -41.3185 -15.2217 -12.7152 23.8685 -12.7152 9.51684 GPRESSAVG: 39470500 -19.4242 -41.6114 23.2443 -40.9729 -15.8425 -12.378 24.3418 -10.4809 8.57393 TIMING: 39470500 CPU: 7210.61, 0.00946482/step Wall: 7210.61, 0.00946482/step, 27.6833 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39470500 1918.8984 10380.4443 6919.5347 97.5158 -81583.2397 616.3101 0.0000 0.0000 24470.6826 -37179.8539 310.9766 -61650.5365 -36999.8324 309.8217 246.3199 257.9979 350021.9990 -8.0961 -8.8976 PRESSURE: 39471000 189.547 170.653 -515.935 170.653 -51.934 -85.3931 -515.935 -85.3931 600.037 GPRESSURE: 39471000 204.483 253.025 -554.326 -33.6219 -19.6294 9.22267 -476.04 56.0728 570.733 PRESSAVG: 39471000 46.2829 -46.539 -13.5895 -46.539 12.2851 29.3655 -13.5895 29.3655 -5.35903 GPRESSAVG: 39471000 43.9062 -46.7034 -15.1952 -46.2108 10.6904 30.0028 -13.8909 31.193 -4.15869 TIMING: 39471000 CPU: 7215.3, 0.009394/step Wall: 7215.3, 0.00939401/step, 27.4749 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39471000 1860.9658 10659.9951 6915.9721 83.8334 -81751.6185 718.0440 0.0000 0.0000 24481.2056 -37031.6025 311.1103 -61512.8081 -36853.1510 310.7321 245.8832 251.8620 349651.0043 17.7363 16.8126 LDB: ============= START OF LOAD BALANCING ============== 7220.57 LDB: ============== END OF LOAD BALANCING =============== 7220.57 LDB: =============== DONE WITH MIGRATION ================ 7220.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7220.94 LDB: Largest compute 3084 load 0.041654 is 12.7% of average load 0.328889 LDB: Average compute 0.011253 is 3.4% of average load 0.328889 LDB: TIME 7220.95 LOAD: AVG 0.328889 MAX 0.359359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7220.95 LOAD: AVG 0.328889 MAX 0.359359 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7220.95 LOAD: AVG 0.328889 MAX 0.346747 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7220.95 LDB: =============== DONE WITH MIGRATION ================ 7220.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 39471500 284.792 43.0219 167.342 43.0219 -321.62 177.404 167.342 177.404 151.584 GPRESSURE: 39471500 302.421 -25.8078 365.733 32.5415 -318.735 79.0028 -40.6951 311.445 144.329 PRESSAVG: 39471500 40.3597 4.25726 9.01269 4.25726 -44.9804 -6.06756 9.01269 -6.06756 10.2381 GPRESSAVG: 39471500 41.5058 3.65482 10.1727 3.59723 -46.1307 -6.90317 8.84538 -7.41783 8.52639 TIMING: 39471500 CPU: 7219.98, 0.00935545/step Wall: 7219.98, 0.00935545/step, 27.3608 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39471500 1896.6648 10444.1683 6937.5737 92.0186 -81398.6969 450.5920 0.0000 0.0000 24366.5852 -37211.0943 309.6537 -61577.6795 -37032.6514 310.5650 38.2520 42.6715 349221.0258 1.8725 1.3005 PRESSURE: 39472000 385.194 -339.887 137.326 -339.887 -705.757 229.104 137.326 229.104 -98.4041 GPRESSURE: 39472000 321.951 -341.158 227.071 -250.379 -520.52 29.6068 24.4273 98.0745 -131.7 PRESSAVG: 39472000 -7.86074 5.3702 -4.52854 5.3702 -18.8607 -15.4224 -4.52854 -15.4224 -19.7159 GPRESSAVG: 39472000 -7.56979 5.94486 -6.29264 4.05128 -17.2274 -15.703 -3.83053 -15.8786 -20.2328 TIMING: 39472000 CPU: 7224.65, 0.00933455/step Wall: 7224.65, 0.00933455/step, 27.2984 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39472000 1900.9679 10405.4557 6893.6950 85.6453 -81586.3095 551.4553 0.0000 0.0000 24287.8221 -37461.2682 308.6528 -61749.0903 -37282.5074 309.3406 -139.6558 -110.0896 350288.6132 -15.4791 -15.0100 PRESSURE: 39472500 -675.855 -247.723 161.575 -247.723 232.876 16.3242 161.575 16.3242 -185.709 GPRESSURE: 39472500 -586.095 -205.44 183.758 -171.681 76.797 1.4803 -31.7048 5.13588 -82.3749 PRESSAVG: 39472500 -5.9981 21.0023 -53.3534 21.0023 5.1015 -9.5756 -53.3534 -9.5756 12.6702 GPRESSAVG: 39472500 -7.43929 21.0467 -54.2819 20.8718 5.68035 -10.9135 -52.2045 -9.4505 14.545 TIMING: 39472500 CPU: 7229.32, 0.00933582/step Wall: 7229.32, 0.00933582/step, 27.3008 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39472500 1873.0644 10545.8033 6903.4627 97.8416 -81754.9505 644.9030 0.0000 0.0000 24422.7845 -37267.0909 310.3679 -61689.8754 -37087.6011 308.4303 -209.5626 -197.2244 349764.2273 3.9245 4.2620 LDB: ============= START OF LOAD BALANCING ============== 7235.5 LDB: ============== END OF LOAD BALANCING =============== 7235.5 LDB: =============== DONE WITH MIGRATION ================ 7235.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7235.88 LDB: Largest compute 3319 load 0.043951 is 13.2% of average load 0.331951 LDB: Average compute 0.011301 is 3.4% of average load 0.331951 LDB: TIME 7235.89 LOAD: AVG 0.331951 MAX 0.359534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7235.89 LOAD: AVG 0.331951 MAX 0.359534 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7235.89 LOAD: AVG 0.331951 MAX 0.349362 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7235.89 LDB: =============== DONE WITH MIGRATION ================ 7235.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39473000 -14.2643 -25.9125 -153.662 -25.9125 -88.7564 102.674 -153.662 102.674 -73.8913 GPRESSURE: 39473000 -11.1939 103.141 -171.338 86.6842 -16.7241 121.152 -43.4201 151.671 -72.4094 PRESSAVG: 39473000 -23.6237 -30.999 -48.0872 -30.999 58.1806 -0.809418 -48.0872 -0.809418 23.3583 GPRESSAVG: 39473000 -23.8649 -31.0804 -47.4594 -30.1146 59.6388 -1.79675 -47.5066 -3.48766 21.7788 TIMING: 39473000 CPU: 7234, 0.00935882/step Wall: 7234, 0.00935882/step, 27.3667 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39473000 1928.1862 10432.5748 6884.1506 96.1923 -81625.0202 566.5038 0.0000 0.0000 24441.2576 -37276.1550 310.6027 -61717.4126 -37100.3368 309.8978 -58.9707 -33.4425 348968.6226 19.3051 19.1842 PRESSURE: 39473500 -90.6262 -261.676 405.798 -261.676 103.347 91.7317 405.798 91.7317 -513.844 GPRESSURE: 39473500 -10.5353 -229.91 163.856 -125.27 -86.5437 233.147 382.054 30.5071 -384.222 PRESSAVG: 39473500 13.9999 -19.5998 38.4952 -19.5998 10.3295 -0.763572 38.4952 -0.763572 20.5158 GPRESSAVG: 39473500 14.9097 -18.0855 39.5878 -20.367 11.5093 0.139559 38.8266 -1.21069 19.5176 TIMING: 39473500 CPU: 7238.68, 0.00936999/step Wall: 7238.68, 0.00936999/step, 27.3981 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39473500 1946.9014 10558.7473 6937.0566 90.5191 -81232.8345 485.9067 0.0000 0.0000 24160.8623 -37052.8412 307.0394 -61213.7035 -36897.6588 310.1204 -167.0410 -160.4335 349940.5339 14.9484 15.3122 PRESSURE: 39474000 251.537 7.34901 -115.397 7.34901 314.304 -154.837 -115.397 -154.837 -273.81 GPRESSURE: 39474000 367.15 125.076 -158.99 -24.7491 274.99 -91.3898 -214.506 -106.428 -275.17 PRESSAVG: 39474000 -5.1839 -46.0888 17.5536 -46.0888 33.1535 6.66213 17.5536 6.66213 7.15825 GPRESSAVG: 39474000 -5.04089 -46.6241 17.487 -45.1223 32.0624 4.78719 15.3194 7.47747 8.55986 TIMING: 39474000 CPU: 7243.35, 0.00934195/step Wall: 7243.35, 0.00934195/step, 27.3148 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39474000 1898.0402 10375.0696 7005.4390 83.0221 -81253.9418 502.1290 0.0000 0.0000 24323.3063 -37066.9355 309.1037 -61390.2418 -36892.9758 310.7491 97.3435 122.3232 349079.9134 11.7093 11.8605 PRESSURE: 39474500 16.9387 -53.6906 -51.1049 -53.6906 -307.384 -335.629 -51.1049 -335.629 -74.8483 GPRESSURE: 39474500 106.597 -93.2892 -99.4991 20.6818 -337.937 -311.714 253.713 -72.6472 -43.5302 PRESSAVG: 39474500 42.5671 4.94559 24.1919 4.94559 -31.8968 -37.2468 24.1919 -37.2468 -18.8762 GPRESSAVG: 39474500 41.589 7.4654 23.7904 3.73823 -30.5796 -36.4014 26.9806 -37.2677 -17.6666 TIMING: 39474500 CPU: 7248.01, 0.00932308/step Wall: 7248.01, 0.00932308/step, 27.2583 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39474500 1892.5488 10530.2086 6925.4908 99.0249 -81327.6894 448.0076 0.0000 0.0000 24216.4600 -37215.9487 307.7459 -61432.4087 -37031.6130 309.9885 -121.7645 -91.6233 350562.8597 -2.7353 -2.2191 LDB: ============= START OF LOAD BALANCING ============== 7250.48 LDB: ============== END OF LOAD BALANCING =============== 7250.48 LDB: =============== DONE WITH MIGRATION ================ 7250.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7250.86 LDB: Largest compute 1184 load 0.042020 is 12.7% of average load 0.331744 LDB: Average compute 0.011278 is 3.4% of average load 0.331744 LDB: TIME 7250.86 LOAD: AVG 0.331744 MAX 0.358871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7250.86 LOAD: AVG 0.331744 MAX 0.358871 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7250.87 LOAD: AVG 0.331744 MAX 0.349329 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7250.87 LDB: =============== DONE WITH MIGRATION ================ 7250.87 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39475000 WRITING COORDINATES TO RESTART FILE AT STEP 39475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39475000 101.284 186.381 -316.95 186.381 200.609 72.4614 -316.95 72.4614 30.5053 GPRESSURE: 39475000 99.5848 86.1454 -120.275 259.376 87.016 46.1216 -163.562 179.621 208.081 PRESSAVG: 39475000 -2.12471 14.7653 18.523 14.7653 36.3583 -8.9652 18.523 -8.9652 -14.8702 GPRESSAVG: 39475000 -3.64485 16.0751 21.81 15.0121 35.4982 -9.30095 17.1683 -6.8864 -14.0187 TIMING: 39475000 CPU: 7252.7, 0.00937886/step Wall: 7252.7, 0.00937886/step, 27.4201 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39475000 1879.2809 10491.6857 6929.8136 82.6961 -81870.3460 757.6019 0.0000 0.0000 24342.4744 -37386.7934 309.3473 -61729.2678 -37219.2181 310.3983 110.7997 131.5607 348192.6682 6.4545 5.9449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39475000 PRESSURE: 39475500 -69.3063 -19.465 81.5075 -19.465 -196.834 -168.831 81.5075 -168.831 -96.6062 GPRESSURE: 39475500 -73.3803 -53.2848 27.5425 33.2055 -57.2332 -191.181 75.0418 35.7064 -144.969 PRESSAVG: 39475500 -68.5491 -27.8015 -21.5069 -27.8015 37.1993 15.583 -21.5069 15.583 26.1753 GPRESSAVG: 39475500 -69.0827 -28.2517 -22.2301 -28.7571 37.733 15.3066 -20.1184 13.7646 26.5316 TIMING: 39475500 CPU: 7257.35, 0.00928954/step Wall: 7257.35, 0.00928954/step, 27.1577 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39475500 1948.1083 10390.9271 6866.4706 82.9603 -81666.6374 536.4640 0.0000 0.0000 24270.3293 -37571.3779 308.4305 -61841.7072 -37388.8830 308.6337 -120.9155 -91.8608 348801.6755 -1.7248 -1.6060 PRESSURE: 39476000 -565.145 -338.183 28.4647 -338.183 376.984 -28.3106 28.4647 -28.3106 -254.463 GPRESSURE: 39476000 -566.221 -359.316 128.404 -269.412 318.803 -221.483 -15.8777 -57.0556 -183.557 PRESSAVG: 39476000 -66.0784 -6.99858 22.2285 -6.99858 56.0407 -41.4169 22.2285 -41.4169 6.65082 GPRESSAVG: 39476000 -66.8086 -7.24179 21.8154 -7.25324 55.7415 -43.0908 21.6888 -40.0419 5.7672 TIMING: 39476000 CPU: 7262.02, 0.00934345/step Wall: 7262.02, 0.00934345/step, 27.314 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39476000 1878.0752 10302.3849 6905.8758 95.3763 -81470.5504 543.0710 0.0000 0.0000 24534.4887 -37211.2786 311.7875 -61745.7673 -37027.6468 309.0609 -147.5415 -143.6584 348960.7783 -1.1290 -1.7667 LDB: ============= START OF LOAD BALANCING ============== 7265.42 LDB: ============== END OF LOAD BALANCING =============== 7265.42 LDB: =============== DONE WITH MIGRATION ================ 7265.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7265.8 LDB: Largest compute 1118 load 0.043158 is 13.0% of average load 0.330977 LDB: Average compute 0.011300 is 3.4% of average load 0.330977 LDB: TIME 7265.8 LOAD: AVG 0.330977 MAX 0.360361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7265.8 LOAD: AVG 0.330977 MAX 0.360361 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7265.81 LOAD: AVG 0.330977 MAX 0.348931 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7265.81 LDB: =============== DONE WITH MIGRATION ================ 7265.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 39476500 -164.557 -137.067 -79.7736 -137.067 520.797 -70.0761 -79.7736 -70.0761 592.91 GPRESSURE: 39476500 61.0132 -311.585 43.5723 -148.881 526.108 -168.602 -55.2556 -148.216 460.498 PRESSAVG: 39476500 -42.9317 -34.0657 17.4345 -34.0657 85.655 -31.9125 17.4345 -31.9125 19.1287 GPRESSAVG: 39476500 -41.1972 -34.4865 18.3087 -33.0133 84.6685 -31.9179 18.1234 -31.4189 19.6093 TIMING: 39476500 CPU: 7266.7, 0.00936541/step Wall: 7266.7, 0.00936541/step, 27.3769 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39476500 1963.6931 10429.2356 6893.5606 98.3629 -81775.3938 798.1715 0.0000 0.0000 24330.8530 -37261.5172 309.1996 -61592.3702 -37096.8793 310.2848 316.3834 349.2066 348947.6268 20.6173 21.0269 PRESSURE: 39477000 -196.769 -252.076 -44.5169 -252.076 1.43471 -83.2732 -44.5169 -83.2732 -609.564 GPRESSURE: 39477000 -102.661 -237.932 -84.6756 -195.44 -91.1 -249.66 -186.849 -171.463 -572.022 PRESSAVG: 39477000 -56.0252 -20.6007 -25.4781 -20.6007 105.602 -0.501315 -25.4781 -0.501315 37.5029 GPRESSAVG: 39477000 -56.0683 -21.5863 -27.5569 -22.3216 105.625 -1.28946 -27.5596 -0.830595 38.8893 TIMING: 39477000 CPU: 7271.38, 0.00934896/step Wall: 7271.38, 0.00934896/step, 27.3275 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39477000 1916.6881 10463.4158 6879.8684 96.0328 -81130.6737 388.8614 0.0000 0.0000 24281.5227 -37104.2846 308.5728 -61385.8073 -36936.3676 310.0135 -268.2993 -255.2610 349174.8062 29.0266 29.4821 PRESSURE: 39477500 -293.431 -139.532 159.184 -139.532 -52.8478 249.5 159.184 249.5 582.717 GPRESSURE: 39477500 -78.3451 -366.509 176.447 -168.351 -141.13 242.447 186.37 237 496.432 PRESSAVG: 39477500 -25.6298 2.9858 -11.4251 2.9858 1.02905 49.1759 -11.4251 49.1759 -1.89325 GPRESSAVG: 39477500 -25.2578 2.82117 -8.43341 0.82739 3.63051 49.2155 -9.60425 50.443 -2.02502 TIMING: 39477500 CPU: 7276.06, 0.00936427/step Wall: 7276.06, 0.00936427/step, 27.371 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39477500 1953.6822 10477.9755 6879.8081 90.6012 -81333.6361 570.4087 0.0000 0.0000 24345.9595 -37015.2008 309.3916 -61361.1603 -36841.8839 310.7005 78.8128 92.3189 351052.7494 -8.8313 -7.8841 LDB: ============= START OF LOAD BALANCING ============== 7280.4 LDB: ============== END OF LOAD BALANCING =============== 7280.4 LDB: =============== DONE WITH MIGRATION ================ 7280.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7280.78 LDB: Largest compute 3084 load 0.045820 is 13.9% of average load 0.330389 LDB: Average compute 0.011272 is 3.4% of average load 0.330389 LDB: TIME 7280.78 LOAD: AVG 0.330389 MAX 0.366738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7280.78 LOAD: AVG 0.330389 MAX 0.366738 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7280.79 LOAD: AVG 0.330389 MAX 0.348145 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7280.79 LDB: =============== DONE WITH MIGRATION ================ 7280.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39478000 -101.613 -88.2453 -565.441 -88.2453 124.046 254.331 -565.441 254.331 587.486 GPRESSURE: 39478000 56.1624 -140.794 -599.558 81.7892 173.246 71.2638 -626.485 258.794 431.573 PRESSAVG: 39478000 -42.1527 -27.9325 -23.0367 -27.9325 35.6253 -19.895 -23.0367 -19.895 -26.5523 GPRESSAVG: 39478000 -41.3093 -28.8524 -25.1226 -26.5208 36.2726 -20.036 -20.7835 -18.8837 -24.3359 TIMING: 39478000 CPU: 7280.77, 0.0094292/step Wall: 7280.77, 0.0094292/step, 27.5595 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39478000 1881.3610 10501.1437 6931.7752 81.9394 -81548.1212 695.0242 0.0000 0.0000 24626.1677 -36830.7099 312.9525 -61456.8776 -36655.0806 310.6676 203.3064 220.3273 348894.2432 -11.0266 -9.7909 PRESSURE: 39478500 222.365 132.764 218.996 132.764 98.4685 -149.89 218.996 -149.89 420.062 GPRESSURE: 39478500 355.995 274.255 165.629 21.2182 114.966 -64.2311 87.4022 -8.90731 360.887 PRESSAVG: 39478500 17.7483 -28.2986 32.3254 -28.2986 58.4913 -72.4182 32.3254 -72.4182 7.48919 GPRESSAVG: 39478500 16.1685 -26.2752 31.7549 -27.1154 58.2666 -72.5759 30.9748 -72.5624 6.92194 TIMING: 39478500 CPU: 7285.51, 0.00946442/step Wall: 7285.51, 0.00946442/step, 27.6611 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39478500 1856.0159 10514.2316 6970.6863 91.3125 -81720.5220 650.6463 0.0000 0.0000 24723.8544 -36913.7750 314.1940 -61637.6294 -36739.0036 311.9806 246.9650 277.2825 349522.7192 27.9096 27.1190 PRESSURE: 39479000 606.073 72.9595 -94.8385 72.9595 -749.938 100.38 -94.8385 100.38 -299.166 GPRESSURE: 39479000 569.841 22.8752 -1.90033 -29.5814 -647.702 3.29825 -67.3966 84.7638 -281.114 PRESSAVG: 39479000 -70.3906 -35.3963 0.491953 -35.3963 47.8673 -14.8466 0.491953 -14.8466 -11.9418 GPRESSAVG: 39479000 -71.3641 -38.1276 0.489184 -33.2959 47.5568 -15.2334 2.40281 -15.0284 -12.1682 TIMING: 39479000 CPU: 7290.31, 0.00960035/step Wall: 7290.31, 0.00960035/step, 28.057 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39479000 1862.7487 10426.5031 6901.9459 80.3318 -81450.6322 685.1296 0.0000 0.0000 24307.5924 -37186.3808 308.9040 -61493.9731 -36999.8682 311.5138 -147.6768 -119.6584 350616.5729 -11.4884 -11.9918 LDB: ============= START OF LOAD BALANCING ============== 7295.61 LDB: ============== END OF LOAD BALANCING =============== 7295.61 LDB: =============== DONE WITH MIGRATION ================ 7295.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7295.99 LDB: Largest compute 1184 load 0.042684 is 12.9% of average load 0.329952 LDB: Average compute 0.011259 is 3.4% of average load 0.329952 LDB: TIME 7295.99 LOAD: AVG 0.329952 MAX 0.361097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7296 LOAD: AVG 0.329952 MAX 0.361097 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7296 LOAD: AVG 0.329952 MAX 0.347534 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7296 LDB: =============== DONE WITH MIGRATION ================ 7296 Info: useSync: 1 useProxySync: 0 PRESSURE: 39479500 189.277 54.6911 -222.961 54.6911 426.056 171.934 -222.961 171.934 462.232 GPRESSURE: 39479500 243.76 -86.0068 -112.737 106.796 516.432 26.1746 -291.22 393.026 456.112 PRESSAVG: 39479500 -118.35 -11.9373 9.21329 -11.9373 29.5804 7.17337 9.21329 7.17337 13.6729 GPRESSAVG: 39479500 -120.853 -10.3793 10.4605 -11.783 29.6751 7.88237 7.99894 9.44879 14.427 TIMING: 39479500 CPU: 7295.05, 0.00948753/step Wall: 7295.05, 0.00948753/step, 27.726 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39479500 1886.4806 10516.1899 6943.9068 87.9834 -81556.4883 658.3725 0.0000 0.0000 24365.0869 -37098.4683 309.6347 -61463.5553 -36929.1655 309.3077 359.1884 405.4348 349918.9408 -25.0323 -25.5835 WRITING COORDINATES TO DCD FILE AT STEP 39480000 WRITING COORDINATES TO RESTART FILE AT STEP 39480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39480000 299.193 -293.096 80.8159 -293.096 -55.1959 270.952 80.8159 270.952 335.961 GPRESSURE: 39480000 262.307 -18.664 379.739 -289.253 58.9105 236.759 228.424 329.752 311.004 PRESSAVG: 39480000 11.1382 -38.5713 31.9404 -38.5713 -20.2733 -5.8691 31.9404 -5.8691 -30.9767 GPRESSAVG: 39480000 11.4416 -35.3813 31.5466 -38.8199 -20.7838 -6.11472 32.8363 -6.48404 -30.98 TIMING: 39480000 CPU: 7299.78, 0.00946156/step Wall: 7299.78, 0.00946156/step, 27.6488 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39480000 1899.6755 10365.1682 6931.7007 79.7342 -81098.0081 484.6888 0.0000 0.0000 24324.7290 -37012.3115 309.1218 -61337.0405 -36832.2547 310.3782 193.3195 210.7404 349149.7958 -13.3706 -13.4407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39480000 PRESSURE: 39480500 70.2324 -5.60919 133.826 -5.60919 -88.4327 73.6826 133.826 73.6826 13.4952 GPRESSURE: 39480500 159.822 23.5541 206.577 -8.18955 -26.5073 271.448 44.2458 -11.7787 -125.912 PRESSAVG: 39480500 -68.0464 -19.6194 56.2665 -19.6194 46.5491 43.2317 56.2665 43.2317 8.55098 GPRESSAVG: 39480500 -67.1827 -20.0671 56.3374 -19.804 47.2536 42.9751 55.0326 42.6108 10.537 TIMING: 39480500 CPU: 7304.49, 0.00941999/step Wall: 7304.49, 0.00941999/step, 27.526 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39480500 1978.1857 10351.9675 6931.8227 89.1963 -81526.8376 674.6465 0.0000 0.0000 24397.4027 -37103.6162 310.0454 -61501.0189 -36929.9084 309.8593 -1.5684 2.4673 349880.1102 -4.3154 -3.1307 LDB: ============= START OF LOAD BALANCING ============== 7310.73 LDB: ============== END OF LOAD BALANCING =============== 7310.73 LDB: =============== DONE WITH MIGRATION ================ 7310.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7311.11 LDB: Largest compute 1184 load 0.044085 is 13.3% of average load 0.330550 LDB: Average compute 0.011297 is 3.4% of average load 0.330550 LDB: TIME 7311.11 LOAD: AVG 0.33055 MAX 0.362395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7311.12 LOAD: AVG 0.33055 MAX 0.362395 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7311.12 LOAD: AVG 0.33055 MAX 0.348528 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7311.12 LDB: =============== DONE WITH MIGRATION ================ 7311.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 39481000 -252.404 -148.095 188.789 -148.095 -315.55 -181.85 188.789 -181.85 -285.502 GPRESSURE: 39481000 -243.228 -122.031 158.163 -29.3235 -230.686 -224.815 -27.8295 -89.313 -308.905 PRESSAVG: 39481000 -10.8637 -75.6053 20.1674 -75.6053 -33.5314 -8.88705 20.1674 -8.88705 21.5439 GPRESSAVG: 39481000 -10.864 -74.8695 21.4372 -75.5389 -34.2534 -9.46196 20.2491 -7.35781 22.5929 TIMING: 39481000 CPU: 7309.23, 0.00947587/step Wall: 7309.23, 0.00947587/step, 27.688 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39481000 1864.5941 10391.3153 6920.5044 84.4672 -81178.2975 275.5529 0.0000 0.0000 24369.1568 -37272.7068 309.6864 -61641.8636 -37097.0104 309.3873 -284.4851 -260.9396 348349.4870 -7.6171 -7.5082 PRESSURE: 39481500 19.377 -240.779 7.21304 -240.779 -84.5474 135.176 7.21304 135.176 -225.722 GPRESSURE: 39481500 110.897 -77.7982 -20.9667 -250.017 -45.6486 102.526 153.48 135.594 -234.137 PRESSAVG: 39481500 -30.9821 -73.715 21.8933 -73.715 24.1705 55.1858 21.8933 55.1858 -29.3248 GPRESSAVG: 39481500 -30.8774 -74.0255 20.9179 -74.6028 23.7736 54.5574 23.3157 55.0805 -27.8499 TIMING: 39481500 CPU: 7313.89, 0.00932611/step Wall: 7313.89, 0.00932611/step, 27.2491 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39481500 1861.2222 10478.2442 6942.8844 84.0211 -81221.9312 514.2754 0.0000 0.0000 24251.5361 -37089.7477 308.1917 -61341.2838 -36914.9774 309.3371 -96.9641 -56.2961 350573.8776 -12.0455 -11.6513 PRESSURE: 39482000 285.596 173.389 62.322 173.389 -13.4056 75.5339 62.322 75.5339 41.1361 GPRESSURE: 39482000 196.997 238.75 46.9848 93.7784 166.437 17.3318 44.1562 23.6844 -26.5123 PRESSAVG: 39482000 -4.47719 17.6207 34.9502 17.6207 3.00823 -6.03082 34.9502 -6.03082 -4.93742 GPRESSAVG: 39482000 -3.39114 18.6475 36.9564 18.417 4.26741 -6.38383 34.528 -5.37368 -6.05886 TIMING: 39482000 CPU: 7318.53, 0.00927401/step Wall: 7318.53, 0.00927401/step, 27.0956 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39482000 1864.5391 10470.3058 6897.3125 92.8675 -81262.2619 477.0635 0.0000 0.0000 24370.7925 -37089.3809 309.7072 -61460.1735 -36920.3496 309.0934 104.4422 112.3070 350565.6675 -2.1355 -1.7275 PRESSURE: 39482500 454.482 172.351 -70.8837 172.351 170.398 239.564 -70.8837 239.564 367.696 GPRESSURE: 39482500 474.338 160.399 -64.4704 116.492 110.087 243.447 148.165 -73.0516 413.138 PRESSAVG: 39482500 -5.95224 1.56153 10.5073 1.56153 22.4825 33.0567 10.5073 33.0567 16.4684 GPRESSAVG: 39482500 -6.31008 -0.342991 9.58091 2.05657 21.8893 33.6721 9.1006 31.7897 16.8955 TIMING: 39482500 CPU: 7323.18, 0.00929404/step Wall: 7323.18, 0.00929404/step, 27.1528 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39482500 1869.1802 10476.2868 6930.7218 80.7089 -81662.4744 747.8948 0.0000 0.0000 24419.0315 -37138.6505 310.3202 -61557.6820 -36961.5388 309.1872 330.8585 332.5211 348923.7410 10.9995 10.8249 LDB: ============= START OF LOAD BALANCING ============== 7325.64 LDB: ============== END OF LOAD BALANCING =============== 7325.64 LDB: =============== DONE WITH MIGRATION ================ 7325.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7326.01 LDB: Largest compute 3084 load 0.041709 is 12.6% of average load 0.331564 LDB: Average compute 0.011295 is 3.4% of average load 0.331564 LDB: TIME 7326.01 LOAD: AVG 0.331564 MAX 0.357771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7326.01 LOAD: AVG 0.331564 MAX 0.357771 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7326.02 LOAD: AVG 0.331564 MAX 0.348967 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7326.02 LDB: =============== DONE WITH MIGRATION ================ 7326.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 39483000 -4.64518 104.904 -158.576 104.904 -169.322 -7.25515 -158.576 -7.25515 -250.533 GPRESSURE: 39483000 20.3574 -105.957 -87.433 211.975 -117.157 16.8792 -91.7215 -276.689 -250.339 PRESSAVG: 39483000 56.3737 -20.0246 5.88463 -20.0246 -64.2391 56.4562 5.88463 56.4562 -23.4111 GPRESSAVG: 39483000 55.8558 -18.6433 6.18752 -20.3563 -65.6143 57.6219 7.33796 55.0287 -22.0512 TIMING: 39483000 CPU: 7327.85, 0.00934156/step Wall: 7327.85, 0.00934156/step, 27.2903 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39483000 1874.4911 10498.5629 6859.9002 88.9165 -81503.9660 496.4153 0.0000 0.0000 24528.8330 -37156.8470 311.7156 -61685.6800 -36980.2907 309.9813 -141.5001 -115.7126 350157.6544 -10.4255 -10.6032 PRESSURE: 39483500 -651.616 157.925 -46.019 157.925 -0.865406 21.2787 -46.019 21.2787 236.528 GPRESSURE: 39483500 -570.832 108.029 -78.7941 99.6115 -96.5901 116.246 -7.16128 -69.0728 275.39 PRESSAVG: 39483500 -34.0177 -6.43259 38.4219 -6.43259 23.3604 13.1231 38.4219 13.1231 0.258807 GPRESSAVG: 39483500 -32.9847 -4.79587 37.8624 -5.90511 23.0773 11.2533 37.4199 16.8252 -0.921704 TIMING: 39483500 CPU: 7332.5, 0.00931349/step Wall: 7332.5, 0.00931349/step, 27.207 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39483500 1905.5511 10509.3554 6888.3097 94.7369 -81149.0171 303.5064 0.0000 0.0000 24441.8500 -37005.7076 310.6102 -61447.5576 -36825.1309 309.7835 -138.6510 -130.6773 349854.0585 -3.4662 -3.6097 PRESSURE: 39484000 264.131 -19.9937 -5.98876 -19.9937 -61.9667 -69.001 -5.98876 -69.001 112.706 GPRESSURE: 39484000 442.757 20.0032 -13.7546 -50.5181 -170.334 -250.804 -11.2476 5.98377 79.482 PRESSAVG: 39484000 5.21 -37.2982 -4.43873 -37.2982 -14.9539 -62.5081 -4.43873 -62.5081 14.1268 GPRESSAVG: 39484000 5.10293 -34.8031 -4.01148 -39.0972 -15.4809 -60.5846 -5.37147 -65.6635 14.1521 TIMING: 39484000 CPU: 7337.19, 0.00936686/step Wall: 7337.19, 0.00936686/step, 27.3616 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39484000 1938.0817 10394.4033 6889.8701 85.7462 -81291.2735 523.4390 0.0000 0.0000 24291.7299 -37168.0033 308.7025 -61459.7332 -37000.5747 309.7577 104.9571 117.3017 350924.7833 1.4610 1.2580 LDB: ============= START OF LOAD BALANCING ============== 7340.59 LDB: ============== END OF LOAD BALANCING =============== 7340.59 LDB: =============== DONE WITH MIGRATION ================ 7340.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7340.96 LDB: Largest compute 1074 load 0.043509 is 13.2% of average load 0.329760 LDB: Average compute 0.011263 is 3.4% of average load 0.329760 LDB: TIME 7340.96 LOAD: AVG 0.32976 MAX 0.358135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7340.97 LOAD: AVG 0.32976 MAX 0.358135 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7340.97 LOAD: AVG 0.32976 MAX 0.347309 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7340.97 LDB: =============== DONE WITH MIGRATION ================ 7340.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 39484500 305.756 253.347 -91.0038 253.347 233.573 -11.5904 -91.0038 -11.5904 8.08648 GPRESSURE: 39484500 318.005 -59.3805 44.2076 168.101 286.184 -70.5044 -42.7686 -11.2503 15.5484 PRESSAVG: 39484500 39.0473 25.6815 -0.795055 25.6815 21.356 -22.1209 -0.795055 -22.1209 -2.24034 GPRESSAVG: 39484500 38.4979 24.8745 -0.0982072 25.4429 20.9264 -21.6962 -2.83603 -22.9158 -1.7149 TIMING: 39484500 CPU: 7341.87, 0.009369/step Wall: 7341.87, 0.009369/step, 27.3666 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39484500 1838.7390 10276.9460 6862.2668 93.8984 -81462.2636 695.5735 0.0000 0.0000 24478.6967 -37216.1431 311.0785 -61694.8398 -37024.6673 308.8284 182.4721 206.5791 349241.6478 19.3877 19.2365 WRITING COORDINATES TO DCD FILE AT STEP 39485000 WRITING COORDINATES TO RESTART FILE AT STEP 39485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39485000 -384.645 -163.337 119.777 -163.337 117.197 38.4602 119.777 38.4602 594.985 GPRESSURE: 39485000 -343.464 -178.244 -18.2448 -124.19 148.416 114.379 152.82 -146.578 571.301 PRESSAVG: 39485000 7.61613 -7.67312 7.36312 -7.67312 9.70525 -46.1156 7.36312 -46.1156 -19.9672 GPRESSAVG: 39485000 7.29731 -9.47476 6.54132 -5.36951 10.5907 -47.0845 6.9725 -45.3318 -20.3475 TIMING: 39485000 CPU: 7346.56, 0.00937137/step Wall: 7346.56, 0.00937137/step, 27.3722 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39485000 1883.8597 10463.0622 6872.1239 91.4758 -81180.6865 546.3853 0.0000 0.0000 24363.1927 -36960.5869 309.6106 -61323.7797 -36785.0284 310.6450 109.1789 125.4178 350499.8300 -0.8819 -0.8199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39485000 PRESSURE: 39485500 57.7741 523.788 569.118 523.788 -69.9857 267.775 569.118 267.775 -361.325 GPRESSURE: 39485500 78.9672 488.039 644.357 615.643 -35.0864 214.146 535.031 295.326 -342.161 PRESSAVG: 39485500 18.8617 11.8166 17.4175 11.8166 -40.1092 -41.9487 17.4175 -41.9487 15.284 GPRESSAVG: 39485500 18.9236 12.6082 17.3493 11.106 -40.2814 -45.1587 19.4163 -43.3928 16.6388 TIMING: 39485500 CPU: 7351.31, 0.00950258/step Wall: 7351.31, 0.00950258/step, 27.7541 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39485500 1888.8519 10471.0673 6900.8675 88.3525 -81264.6213 534.6039 0.0000 0.0000 24440.1909 -36940.6873 310.5891 -61380.8782 -36757.4585 311.8189 -124.5122 -99.4266 351034.8595 -1.9878 -1.5730 LDB: ============= START OF LOAD BALANCING ============== 7355.63 LDB: ============== END OF LOAD BALANCING =============== 7355.63 LDB: =============== DONE WITH MIGRATION ================ 7355.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7356.01 LDB: Largest compute 3084 load 0.042266 is 12.8% of average load 0.331023 LDB: Average compute 0.011284 is 3.4% of average load 0.331023 LDB: TIME 7356.01 LOAD: AVG 0.331023 MAX 0.35634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7356.02 LOAD: AVG 0.331023 MAX 0.35634 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7356.02 LOAD: AVG 0.331023 MAX 0.348231 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7356.02 LDB: =============== DONE WITH MIGRATION ================ 7356.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 39486000 -27.521 -15.4895 -353.207 -15.4895 -70.8483 -347.29 -353.207 -347.29 -154.847 GPRESSURE: 39486000 -100.594 117.032 -422.955 -16.4203 96.0159 -348.146 -352.858 -515.824 -177.637 PRESSAVG: 39486000 -7.63819 -32.3748 -28.4816 -32.3748 0.494424 -25.0867 -28.4816 -25.0867 -17.7972 GPRESSAVG: 39486000 -7.51144 -31.4026 -27.9953 -33.0089 1.22998 -24.9436 -28.7346 -24.5812 -18.0374 TIMING: 39486000 CPU: 7355.98, 0.00934675/step Wall: 7355.98, 0.00934675/step, 27.2977 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39486000 1904.2551 10545.0673 6873.1028 93.6788 -81349.9197 525.1380 0.0000 0.0000 24418.6915 -36989.9863 310.3159 -61408.6777 -36817.7755 311.3232 -84.4056 -60.7386 348387.6103 -8.3137 -8.1063 PRESSURE: 39486500 -357.122 -258.991 -39.175 -258.991 -117.166 13.2697 -39.175 13.2697 -38.3041 GPRESSURE: 39486500 -316.807 -183.447 53.1296 -66.6152 5.34044 -214.705 39.3535 53.4705 -108.583 PRESSAVG: 39486500 42.0317 -58.2649 15.8941 -58.2649 19.4256 -23.014 15.8941 -23.014 0.88575 GPRESSAVG: 39486500 41.8654 -59.7743 14.9975 -57.1199 21.3557 -21.8829 17.0258 -22.7992 0.0562171 TIMING: 39486500 CPU: 7360.65, 0.0093436/step Wall: 7360.65, 0.0093436/step, 27.2872 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39486500 1887.1580 10543.1827 6832.6221 76.6124 -81131.3125 460.4104 0.0000 0.0000 24464.1760 -36867.1509 310.8939 -61331.3269 -36687.9436 310.9735 -170.8643 -140.0165 350635.7263 20.7810 21.0924 PRESSURE: 39487000 294.287 -11.9098 5.86998 -11.9098 -520.048 54.3342 5.86998 54.3342 -273.89 GPRESSURE: 39487000 272.843 -136.495 33.5977 -70.69 -435.556 -2.62066 -96.3568 -178.063 -362.829 PRESSAVG: 39487000 12.6681 -67.8351 76.4801 -67.8351 -21.0841 -99.0805 76.4801 -99.0805 -0.240682 GPRESSAVG: 39487000 13.6287 -70.2137 77.4743 -68.3433 -21.5621 -99.0259 78.2691 -98.4231 1.86903 TIMING: 39487000 CPU: 7365.32, 0.00933552/step Wall: 7365.32, 0.00933552/step, 27.2623 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39487000 1910.1746 10446.0613 6903.9168 78.4201 -81309.1310 601.1080 0.0000 0.0000 24538.2264 -36831.2237 311.8350 -61369.4501 -36653.4152 310.9686 -166.5502 -175.1808 350846.8328 -2.8856 -2.0215 LDB: ============= START OF LOAD BALANCING ============== 7370.6 LDB: ============== END OF LOAD BALANCING =============== 7370.6 LDB: =============== DONE WITH MIGRATION ================ 7370.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7370.98 LDB: Largest compute 1074 load 0.041103 is 12.5% of average load 0.329350 LDB: Average compute 0.011238 is 3.4% of average load 0.329350 LDB: TIME 7370.98 LOAD: AVG 0.32935 MAX 0.361595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7370.98 LOAD: AVG 0.32935 MAX 0.361595 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7370.99 LOAD: AVG 0.32935 MAX 0.347007 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7370.99 LDB: =============== DONE WITH MIGRATION ================ 7370.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 39487500 170.783 -175.043 33.0871 -175.043 -73.2451 77.4609 33.0871 77.4609 157.005 GPRESSURE: 39487500 230.698 -256.161 8.82095 -104.863 -130.188 44.8411 65.6472 97.2731 131.059 PRESSAVG: 39487500 31.8237 -20.4155 46.2993 -20.4155 -25.7195 -49.0314 46.2993 -49.0314 14.6963 GPRESSAVG: 39487500 34.4993 -21.5214 44.6376 -19.2651 -24.9404 -49.135 45.9868 -47.9499 14.3666 TIMING: 39487500 CPU: 7370.03, 0.00941056/step Wall: 7370.03, 0.00941056/step, 27.4801 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39487500 1868.3699 10353.2726 6963.4478 82.6121 -81403.1958 626.0040 0.0000 0.0000 24428.8094 -37080.6800 310.4445 -61509.4894 -36895.0963 310.4874 84.8476 77.1897 351169.9285 6.9335 7.9752 PRESSURE: 39488000 452.12 -1.02028 -60.537 -1.02028 291.207 17.0317 -60.537 17.0317 -427.946 GPRESSURE: 39488000 353.452 66.9337 -103.615 41.4177 413.843 214.736 -142.192 -289.161 -436.94 PRESSAVG: 39488000 3.31126 -46.6687 10.376 -46.6687 -47.2867 19.542 10.376 19.542 -10.9369 GPRESSAVG: 39488000 3.88773 -44.3768 10.6917 -47.4702 -47.2953 20.5878 8.46461 19.9061 -11.5707 TIMING: 39488000 CPU: 7374.69, 0.00932234/step Wall: 7374.69, 0.00932233/step, 27.2212 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39488000 1831.8304 10362.1062 6905.8595 102.4089 -81169.2004 336.5312 0.0000 0.0000 24390.1586 -37240.3056 309.9533 -61630.4642 -37066.6223 309.0308 105.1272 110.1185 350539.1581 -18.3041 -18.3261 PRESSURE: 39488500 -83.9663 -52.5546 -317.735 -52.5546 429.141 109.935 -317.735 109.935 -395.488 GPRESSURE: 39488500 -99.4406 -33.3244 -269.083 70.143 355.715 177.848 -317.303 112.453 -271.375 PRESSAVG: 39488500 -10.4324 -63.3983 -12.5494 -63.3983 -12.9957 5.4676 -12.5494 5.4676 -19.8271 GPRESSAVG: 39488500 -11.7589 -60.3156 -11.8805 -63.0756 -13.1257 6.62665 -13.6499 6.29136 -19.771 TIMING: 39488500 CPU: 7379.4, 0.00942973/step Wall: 7379.4, 0.00942973/step, 27.5335 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39488500 1881.3285 10589.1802 6908.4436 77.2937 -81679.9486 681.0972 0.0000 0.0000 24498.1847 -37044.4206 311.3261 -61542.6053 -36858.8933 310.4244 -16.7713 -5.0335 349641.8349 -14.4184 -14.8852 LDB: ============= START OF LOAD BALANCING ============== 7385.59 LDB: ============== END OF LOAD BALANCING =============== 7385.59 LDB: =============== DONE WITH MIGRATION ================ 7385.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7385.97 LDB: Largest compute 1184 load 0.044878 is 13.6% of average load 0.330891 LDB: Average compute 0.011298 is 3.4% of average load 0.330891 LDB: TIME 7385.97 LOAD: AVG 0.330891 MAX 0.357553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7385.97 LOAD: AVG 0.330891 MAX 0.357553 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7385.98 LOAD: AVG 0.330891 MAX 0.348807 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7385.98 LDB: =============== DONE WITH MIGRATION ================ 7385.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 39489000 20.5712 52.8473 -155.638 52.8473 -518.435 164.865 -155.638 164.865 -100.839 GPRESSURE: 39489000 95.1087 84.8244 -217.864 66.4439 -382.131 75.1348 -145.698 190.167 -275.844 PRESSAVG: 39489000 -15.9313 -38.9594 3.48582 -38.9594 60.5471 -18.9615 3.48582 -18.9615 23.4649 GPRESSAVG: 39489000 -18.1634 -39.2286 3.72161 -36.8051 60.2431 -19.4666 1.59791 -17.1147 22.9609 TIMING: 39489000 CPU: 7384.08, 0.00935379/step Wall: 7384.08, 0.00935379/step, 27.3105 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39489000 1844.5980 10482.3625 6833.9055 77.9710 -81153.5682 287.8813 0.0000 0.0000 24207.1598 -37419.6901 307.6277 -61626.8499 -37238.5152 310.0158 -199.5678 -187.6224 349276.1025 22.6936 21.6802 PRESSURE: 39489500 240.028 -371.398 23.9015 -371.398 227.498 -439.411 23.9015 -439.411 -59.1193 GPRESSURE: 39489500 258.248 -355.187 156.902 -320.374 281.922 -496.133 -109.81 -511.693 -179.696 PRESSAVG: 39489500 -70.0886 -57.6293 18.9693 -57.6293 71.2422 -31.5362 18.9693 -31.5362 10.5668 GPRESSAVG: 39489500 -69.4781 -56.9718 18.8953 -55.6206 70.696 -30.9366 20.1157 -32.6576 12.2415 TIMING: 39489500 CPU: 7388.75, 0.00934287/step Wall: 7388.75, 0.00934287/step, 27.2773 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39489500 1859.0908 10395.5458 6889.0145 86.7439 -81392.1017 574.2041 0.0000 0.0000 24246.1508 -37341.3519 308.1232 -61587.5027 -37170.5994 309.1128 136.1356 120.1583 349029.7309 3.9068 4.4865 WRITING COORDINATES TO DCD FILE AT STEP 39490000 WRITING COORDINATES TO RESTART FILE AT STEP 39490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39490000 -464.352 -93.188 -59.2375 -93.188 -250.48 -311.765 -59.2375 -311.765 84.7276 GPRESSURE: 39490000 -435.57 -161.062 -228.31 -121.078 -170.811 -213.322 -168.984 -446.358 15.3599 PRESSAVG: 39490000 -45.3785 -55.9873 -21.8706 -55.9873 -14.7234 -17.0682 -21.8706 -17.0682 -1.75631 GPRESSAVG: 39490000 -44.942 -54.4147 -20.2565 -56.7724 -15.5773 -17.8315 -24.92 -14.711 -1.52986 TIMING: 39490000 CPU: 7393.41, 0.00932561/step Wall: 7393.41, 0.00932561/step, 27.2256 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39490000 1863.4427 10433.4983 6864.8374 91.4876 -81312.3694 422.7068 0.0000 0.0000 24487.9046 -37148.4919 311.1955 -61636.3965 -36977.9575 309.3209 -210.0347 -197.0069 351074.3955 -20.6194 -20.6831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39490000 PRESSURE: 39490500 -72.1544 -82.7405 -111.174 -82.7405 -194.635 179.418 -111.174 179.418 -265.601 GPRESSURE: 39490500 -218.967 51.6224 -53.5509 -45.9724 -248.139 229.937 -163.055 142.028 -40.4496 PRESSAVG: 39490500 -29.0738 32.53 -18.8825 32.53 75.7731 -15.7896 -18.8825 -15.7896 -14.5599 GPRESSAVG: 39490500 -29.2604 32.2483 -19.0355 33.1243 73.7231 -15.9445 -18.2805 -17.3297 -12.6259 TIMING: 39490500 CPU: 7398.08, 0.00932958/step Wall: 7398.08, 0.00932958/step, 27.2359 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39490500 1917.9701 10486.2304 6865.9901 88.6062 -81304.4524 599.3382 0.0000 0.0000 24274.6392 -37071.6782 308.4853 -61346.3174 -36892.6082 309.2320 -177.4635 -169.1854 351417.8615 10.7131 10.6122 LDB: ============= START OF LOAD BALANCING ============== 7400.54 LDB: ============== END OF LOAD BALANCING =============== 7400.54 LDB: =============== DONE WITH MIGRATION ================ 7400.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7400.92 LDB: Largest compute 1074 load 0.042467 is 12.9% of average load 0.328446 LDB: Average compute 0.011220 is 3.4% of average load 0.328446 LDB: TIME 7400.92 LOAD: AVG 0.328446 MAX 0.354861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7400.92 LOAD: AVG 0.328446 MAX 0.354861 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7400.92 LOAD: AVG 0.328446 MAX 0.346116 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7400.93 LDB: =============== DONE WITH MIGRATION ================ 7400.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 39491000 -550 -24.7484 73.2108 -24.7484 -221.385 1.03341 73.2108 1.03341 -541.698 GPRESSURE: 39491000 -599.546 71.5516 195.096 -34.2253 -265.094 90.9462 152.828 -180.843 -417.567 PRESSAVG: 39491000 -66.4432 -16.1366 87.7716 -16.1366 63.0776 -15.0317 87.7716 -15.0317 -14.9597 GPRESSAVG: 39491000 -66.9707 -15.9824 88.2951 -14.1438 65.6846 -13.9062 86.994 -15.3677 -14.556 TIMING: 39491000 CPU: 7402.76, 0.00937087/step Wall: 7402.76, 0.00937087/step, 27.3551 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39491000 1931.7501 10441.6261 6867.2556 100.8993 -81302.3574 510.3500 0.0000 0.0000 24400.9463 -37049.5300 310.0904 -61450.4763 -36875.5304 310.3949 -437.6941 -427.4023 350950.6131 -6.1084 -5.2807 PRESSURE: 39491500 -87.3316 218.486 -260.56 218.486 615.881 -96.9241 -260.56 -96.9241 130.829 GPRESSURE: 39491500 152.079 142.103 -352.165 112.687 503.378 -94.9999 -158.222 -64.6485 123.586 PRESSAVG: 39491500 58.7196 -72.9647 40.5279 -72.9647 -34.8038 26.1072 40.5279 26.1072 -9.65175 GPRESSAVG: 39491500 57.893 -73.6072 38.3838 -74.4492 -32.9639 24.6593 41.4654 25.4993 -10.4661 TIMING: 39491500 CPU: 7407.45, 0.00938105/step Wall: 7407.45, 0.00938105/step, 27.3836 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39491500 1896.9515 10461.7342 6846.1370 84.4307 -81543.7646 829.5089 0.0000 0.0000 24454.9510 -36970.0513 310.7767 -61425.0024 -36790.1081 310.8278 219.7925 259.6809 349976.6020 4.7547 4.8210 PRESSURE: 39492000 458.099 310.233 226.476 310.233 432.531 -27.5748 226.476 -27.5748 156.444 GPRESSURE: 39492000 385.523 139.463 381 237.885 584.443 101.732 348.544 -5.05215 119.47 PRESSAVG: 39492000 22.9776 -11.3118 18.6454 -11.3118 -47.149 -1.67908 18.6454 -1.67908 -3.47944 GPRESSAVG: 39492000 23.8727 -11.5429 18.0633 -8.17332 -48.1345 -2.99384 17.4643 -1.33388 -2.90593 TIMING: 39492000 CPU: 7412.14, 0.00937447/step Wall: 7412.14, 0.00937447/step, 27.363 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39492000 1901.6590 10431.0534 6851.6418 84.5936 -81533.1629 635.1677 0.0000 0.0000 24473.3536 -37155.6938 311.0106 -61629.0474 -36981.7264 310.9436 349.0246 363.1455 349201.2700 -9.2170 -9.0559 LDB: ============= START OF LOAD BALANCING ============== 7415.55 LDB: ============== END OF LOAD BALANCING =============== 7415.55 LDB: =============== DONE WITH MIGRATION ================ 7415.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7415.92 LDB: Largest compute 1074 load 0.045060 is 13.7% of average load 0.329251 LDB: Average compute 0.011246 is 3.4% of average load 0.329251 LDB: TIME 7415.92 LOAD: AVG 0.329251 MAX 0.357009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7415.92 LOAD: AVG 0.329251 MAX 0.357009 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7415.93 LOAD: AVG 0.329251 MAX 0.347106 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7415.93 LDB: =============== DONE WITH MIGRATION ================ 7415.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 39492500 387.04 260.385 -235.758 260.385 -143.567 -24.9264 -235.758 -24.9264 -43.7945 GPRESSURE: 39492500 282.614 183.833 -224.972 189.086 -16.7787 133.316 -386.498 119.232 -20.9809 PRESSAVG: 39492500 -23.1887 12.4355 -2.53057 12.4355 15.05 -68.012 -2.53057 -68.012 1.99396 GPRESSAVG: 39492500 -24.342 10.641 -1.3629 14.4949 16.9337 -68.376 -0.491059 -66.7829 1.45443 TIMING: 39492500 CPU: 7416.82, 0.0093661/step Wall: 7416.82, 0.0093661/step, 27.3373 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39492500 1931.8448 10492.5874 6862.7282 85.5666 -81515.5364 802.4010 0.0000 0.0000 24193.7393 -37146.6691 307.4572 -61340.4084 -36970.7386 310.7770 66.5595 81.6180 350811.8976 -2.0482 -1.9846 PRESSURE: 39493000 -337.034 -82.7356 20.8314 -82.7356 483.337 16.0765 20.8314 16.0765 -1.64538 GPRESSURE: 39493000 -276.936 -104.231 124.112 -60.0817 507.491 53.6357 -93.868 176.932 -80.8593 PRESSAVG: 39493000 -63.8589 -73.7208 68.0465 -73.7208 54.5235 22.7739 68.0465 22.7739 21.9079 GPRESSAVG: 39493000 -63.5619 -75.197 68.9027 -73.579 52.9105 23.7304 67.6971 22.2961 21.3594 TIMING: 39493000 CPU: 7421.46, 0.00927071/step Wall: 7421.46, 0.00927071/step, 27.0576 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39493000 1913.9942 10443.9858 6847.6763 100.3875 -81512.0280 689.5964 0.0000 0.0000 24318.0881 -37198.2996 309.0374 -61516.3877 -37026.9352 310.3735 48.2194 49.8986 349477.3534 4.1908 3.5693 PRESSURE: 39493500 109.649 22.2897 215.708 22.2897 648.228 -300.191 215.708 -300.191 -46.1442 GPRESSURE: 39493500 214.12 161.482 390.78 178.647 536.804 -269.404 183.649 -257.889 -21.5405 PRESSAVG: 39493500 5.87577 0.108734 40.9674 0.108734 14.3678 -47.4828 40.9674 -47.4828 -16.2401 GPRESSAVG: 39493500 6.0611 0.0972275 40.8651 -2.32213 12.8914 -47.9547 40.1954 -45.212 -14.8825 TIMING: 39493500 CPU: 7426.12, 0.00931724/step Wall: 7426.12, 0.00931724/step, 27.1921 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39493500 1872.0845 10484.5790 6889.0993 96.4893 -81488.3755 494.2382 0.0000 0.0000 24513.0376 -37138.8476 311.5149 -61651.8852 -36954.1111 309.0197 237.2444 243.1278 349015.8439 1.3345 1.3567 LDB: ============= START OF LOAD BALANCING ============== 7430.47 LDB: ============== END OF LOAD BALANCING =============== 7430.47 LDB: =============== DONE WITH MIGRATION ================ 7430.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7430.84 LDB: Largest compute 1184 load 0.044178 is 13.4% of average load 0.329559 LDB: Average compute 0.011266 is 3.4% of average load 0.329559 LDB: TIME 7430.85 LOAD: AVG 0.329559 MAX 0.357843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7430.85 LOAD: AVG 0.329559 MAX 0.357843 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7430.85 LOAD: AVG 0.329559 MAX 0.347309 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7430.86 LDB: =============== DONE WITH MIGRATION ================ 7430.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 39494000 -528.293 -50.1291 111.107 -50.1291 -523.484 -343.012 111.107 -343.012 -186.652 GPRESSURE: 39494000 -315.409 -121.24 96.0958 79.1748 -541.171 -367.263 96.2237 -412.843 -348.226 PRESSAVG: 39494000 -11.2836 -20.2837 -5.59449 -20.2837 54.2256 -0.524353 -5.59449 -0.524353 -13.7461 GPRESSAVG: 39494000 -11.6313 -19.0164 -5.23445 -21.5888 53.2952 -0.540891 -2.73525 0.174069 -13.8422 TIMING: 39494000 CPU: 7430.81, 0.0093852/step Wall: 7430.81, 0.0093852/step, 27.3891 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39494000 1945.6149 10443.5726 6866.5064 82.4099 -81345.6862 517.0937 0.0000 0.0000 24299.6938 -37190.7948 308.8037 -61490.4887 -37022.4988 309.4753 -412.8097 -401.6021 348753.9313 9.7319 9.2739 PRESSURE: 39494500 453.413 211.404 135.376 211.404 436.419 -250.992 135.376 -250.992 90.3252 GPRESSURE: 39494500 505.069 228.925 87.157 367.176 388.662 -123.198 198.998 -298.662 173.424 PRESSAVG: 39494500 8.02328 31.1597 55.3351 31.1597 34.1319 -7.35106 55.3351 -7.35106 0.48738 GPRESSAVG: 39494500 8.19427 32.1008 56.4445 30.2119 33.5608 -8.12318 56.6793 -8.63307 0.56544 TIMING: 39494500 CPU: 7435.49, 0.00934973/step Wall: 7435.49, 0.00934973/step, 27.2843 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39494500 1860.1156 10381.5362 6862.3861 90.9156 -81187.5524 476.9533 0.0000 0.0000 24343.8788 -37171.7669 309.3652 -61515.6457 -36981.7238 309.3203 326.7189 355.7185 349815.9356 14.2142 14.1068 WRITING COORDINATES TO DCD FILE AT STEP 39495000 WRITING COORDINATES TO RESTART FILE AT STEP 39495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39495000 107.872 112.529 -207.161 112.529 261.908 -603.225 -207.161 -603.225 284.867 GPRESSURE: 39495000 108.025 189.616 -227.971 -63.9826 363.246 -648.418 25.152 -574.784 251.699 PRESSAVG: 39495000 -55.9991 -25.8747 41.4697 -25.8747 7.68995 -31.5446 41.4697 -31.5446 26.1543 GPRESSAVG: 39495000 -55.3264 -24.2387 42.4947 -26.8284 6.34618 -32.78 38.9525 -29.9774 24.2071 TIMING: 39495000 CPU: 7440.17, 0.00936552/step Wall: 7440.17, 0.00936552/step, 27.3291 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39495000 1918.3360 10460.2828 6848.4193 104.5477 -81072.7591 418.4865 0.0000 0.0000 24416.4204 -36906.2664 310.2870 -61322.6868 -36726.9219 310.7644 218.2159 240.9901 349918.7219 -7.3849 -8.2577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39495000 LDB: ============= START OF LOAD BALANCING ============== 7445.44 LDB: ============== END OF LOAD BALANCING =============== 7445.44 LDB: =============== DONE WITH MIGRATION ================ 7445.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7445.81 LDB: Largest compute 1184 load 0.041706 is 12.6% of average load 0.330590 LDB: Average compute 0.011286 is 3.4% of average load 0.330590 LDB: TIME 7445.81 LOAD: AVG 0.33059 MAX 0.356764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7445.82 LOAD: AVG 0.33059 MAX 0.356764 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7445.82 LOAD: AVG 0.33059 MAX 0.348329 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7445.82 LDB: =============== DONE WITH MIGRATION ================ 7445.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 39495500 238.647 -250.599 335.428 -250.599 317.819 33.4006 335.428 33.4006 -307.726 GPRESSURE: 39495500 131.604 -5.52292 249.274 -40.0302 454.275 18.3724 278.546 -119.39 -271.988 PRESSAVG: 39495500 20.6927 -37.7592 108.293 -37.7592 14.1786 -14.6593 108.293 -14.6593 4.83674 GPRESSAVG: 39495500 20.2147 -37.5184 106.742 -35.8997 12.1283 -14.0078 109.092 -16.0812 4.9327 TIMING: 39495500 CPU: 7444.86, 0.00938021/step Wall: 7444.86, 0.00938021/step, 27.3707 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39495500 1932.1032 10482.0266 6895.2106 67.3646 -81341.4450 581.0430 0.0000 0.0000 24407.3298 -36976.3672 310.1715 -61383.6971 -36794.1637 310.5308 82.9132 104.6305 349849.7542 13.2360 12.4252 PRESSURE: 39496000 46.1477 -95.2408 20.687 -95.2408 261.551 -110.976 20.687 -110.976 -306.624 GPRESSURE: 39496000 6.75754 -49.081 -91.6916 -59.4568 240.316 -207.692 -99.1987 -189.459 -211.024 PRESSAVG: 39496000 -10.2371 -12.6781 68.4973 -12.6781 111.844 28.5201 68.4973 28.5201 8.10886 GPRESSAVG: 39496000 -10.6278 -12.3175 69.2617 -12.752 110.526 25.6075 68.5377 29.534 8.12894 TIMING: 39496000 CPU: 7449.52, 0.00931502/step Wall: 7449.52, 0.00931502/step, 27.1792 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39496000 1938.7418 10377.1877 6892.3169 88.2627 -81680.2252 681.3656 0.0000 0.0000 24549.0246 -37153.3259 311.9722 -61702.3505 -36976.4186 310.7338 0.3582 12.0166 348692.5702 36.5721 36.0091 PRESSURE: 39496500 -298.644 190.188 4.14771 190.188 114.718 24.5621 4.14771 24.5621 -299.065 GPRESSURE: 39496500 -265.904 91.3458 -116.783 252.132 40.787 155.496 -57.2627 -4.95294 -208.906 PRESSAVG: 39496500 -68.9349 -31.1734 36.1404 -31.1734 66.2339 12.3265 36.1404 12.3265 -11.2103 GPRESSAVG: 39496500 -69.0838 -32.8616 36.6736 -29.5399 65.83 12.6922 35.6526 10.1326 -12.6733 TIMING: 39496500 CPU: 7454.18, 0.0093175/step Wall: 7454.18, 0.0093175/step, 27.1851 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39496500 1951.9007 10542.6398 6900.5324 88.5246 -81573.5670 634.3138 0.0000 0.0000 24447.4948 -37008.1609 310.6819 -61455.6557 -36829.0146 310.0195 -160.9969 -144.6742 349888.0839 -4.6371 -5.3090 LDB: ============= START OF LOAD BALANCING ============== 7460.37 LDB: ============== END OF LOAD BALANCING =============== 7460.37 LDB: =============== DONE WITH MIGRATION ================ 7460.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7460.75 LDB: Largest compute 854 load 0.043811 is 13.3% of average load 0.329119 LDB: Average compute 0.011259 is 3.4% of average load 0.329119 LDB: TIME 7460.75 LOAD: AVG 0.329119 MAX 0.35661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7460.75 LOAD: AVG 0.329119 MAX 0.35661 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7460.76 LOAD: AVG 0.329119 MAX 0.34668 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7460.76 LDB: =============== DONE WITH MIGRATION ================ 7460.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39497000 -1.43214 95.9572 172.256 95.9572 177.056 -317.653 172.256 -317.653 286.942 GPRESSURE: 39497000 19.5112 -62.665 342.308 59.3484 238.234 -489.894 178.378 -311.343 174.191 PRESSAVG: 39497000 -15.6852 -78.503 10.7023 -78.503 48.1545 -34.3735 10.7023 -34.3735 22.281 GPRESSAVG: 39497000 -15.0507 -79.7885 11.2463 -76.5067 47.1427 -34.7202 12.4195 -36.3606 22.2266 TIMING: 39497000 CPU: 7458.86, 0.00937421/step Wall: 7458.86, 0.00937421/step, 27.3492 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39497000 1898.2942 10435.7178 6891.2586 83.0464 -81432.2152 573.0361 0.0000 0.0000 24294.3048 -37256.5573 308.7352 -61550.8621 -37083.8851 310.0522 154.1887 143.9788 349817.4522 18.2501 18.1062 PRESSURE: 39497500 -243.298 416.511 -86.5897 416.511 -95.1954 -58.3455 -86.5897 -58.3455 -240.357 GPRESSURE: 39497500 -225.36 393.646 -60.7064 411.416 -77.0718 139.733 -8.02815 -113.389 -244.252 PRESSAVG: 39497500 -31.8945 12.7187 -13.615 12.7187 68.5792 21.7415 -13.615 21.7415 20.6419 GPRESSAVG: 39497500 -29.3308 14.8248 -12.8427 12.3737 66.5447 22.486 -12.8895 23.3786 20.4973 TIMING: 39497500 CPU: 7463.52, 0.0093188/step Wall: 7463.52, 0.0093188/step, 27.1863 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39497500 1883.9933 10327.3961 6858.8943 85.5526 -81769.7790 826.3307 0.0000 0.0000 24456.2049 -37331.4072 310.7926 -61787.6120 -37152.6786 309.3062 -192.9503 -182.2281 349349.2272 19.1089 19.2371 PRESSURE: 39498000 303.315 212.993 107.07 212.993 -287.435 -78.2612 107.07 -78.2612 252.392 GPRESSURE: 39498000 189.369 199.151 104.633 144.934 -273.203 -78.1091 -42.7346 -1.81346 427.853 PRESSAVG: 39498000 -31.4229 -72.0011 31.0522 -72.0011 18.2543 18.526 31.0522 18.526 -5.73056 GPRESSAVG: 39498000 -31.8153 -74.0748 30.3878 -71.0773 19.061 16.9814 31.2374 18.8505 -5.92639 TIMING: 39498000 CPU: 7468.23, 0.0094239/step Wall: 7468.23, 0.0094239/step, 27.4916 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39498000 1906.3977 10335.0658 6906.6902 88.7308 -81656.3595 627.5878 0.0000 0.0000 24218.1717 -37573.7155 307.7677 -61791.8872 -37390.0212 309.0291 89.4241 114.6730 350244.2848 -6.2997 -6.2269 PRESSURE: 39498500 -370.329 214.658 -117.68 214.658 -97.2767 256.942 -117.68 256.942 136.094 GPRESSURE: 39498500 -245.347 45.9609 -124.216 121.141 -82.9686 227.718 -112.328 316.263 43.163 PRESSAVG: 39498500 -39.9905 -49.5308 -8.98319 -49.5308 64.5071 35.3713 -8.98319 35.3713 8.96297 GPRESSAVG: 39498500 -38.8381 -48.5374 -8.83411 -48.7045 63.4417 34.1191 -10.6373 35.7696 7.8612 TIMING: 39498500 CPU: 7472.96, 0.00946121/step Wall: 7472.96, 0.00946121/step, 27.5991 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39498500 1917.3687 10298.0435 6861.3435 83.2660 -81753.8988 772.9312 0.0000 0.0000 24130.7226 -37690.2232 306.6564 -61820.9458 -37509.4956 307.8957 -110.5039 -95.0510 348991.7490 11.1599 10.8216 LDB: ============= START OF LOAD BALANCING ============== 7475.43 LDB: ============== END OF LOAD BALANCING =============== 7475.43 LDB: =============== DONE WITH MIGRATION ================ 7475.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7475.8 LDB: Largest compute 454 load 0.042330 is 12.8% of average load 0.329659 LDB: Average compute 0.011287 is 3.4% of average load 0.329659 LDB: TIME 7475.8 LOAD: AVG 0.329659 MAX 0.357347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7475.8 LOAD: AVG 0.329659 MAX 0.357347 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7475.81 LOAD: AVG 0.329659 MAX 0.347447 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7475.81 LDB: =============== DONE WITH MIGRATION ================ 7475.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 39499000 337.693 -188.793 84.043 -188.793 46.5345 29.8211 84.043 29.8211 746.033 GPRESSURE: 39499000 291.818 -227.546 41.553 -287.554 136.816 -67.7507 8.08015 -26.9206 775.186 PRESSAVG: 39499000 31.6839 -38.7998 16.128 -38.7998 18.054 60.1083 16.128 60.1083 -0.443209 GPRESSAVG: 39499000 31.3913 -38.0621 15.0559 -40.2784 20.9732 59.8276 17.064 60.084 -0.6899 TIMING: 39499000 CPU: 7477.67, 0.00942113/step Wall: 7477.67, 0.00942113/step, 27.4809 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39499000 1874.6121 10345.6752 6867.9866 97.8832 -81395.5435 618.7700 0.0000 0.0000 24480.7735 -37109.8428 311.1049 -61590.6163 -36936.0607 309.1415 376.7538 401.2733 349519.5527 16.4316 17.2249 PRESSURE: 39499500 -256.357 -219.526 -405.54 -219.526 -136.038 -181.599 -405.54 -181.599 487.436 GPRESSURE: 39499500 -158.824 -255.242 -376.659 -264.79 43.7661 -276.632 -428.934 -233.031 266.774 PRESSAVG: 39499500 -104.7 -1.5812 35.6189 -1.5812 46.6821 -31.0301 35.6189 -31.0301 -7.46663 GPRESSAVG: 39499500 -105.69 -2.47904 38.0166 -2.20248 47.3274 -30.9356 32.527 -29.4584 -6.64383 TIMING: 39499500 CPU: 7482.4, 0.00945891/step Wall: 7482.4, 0.00945891/step, 27.5898 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39499500 1956.6650 10382.4025 6807.5397 86.9017 -81519.2304 636.1600 0.0000 0.0000 24490.8549 -37158.7065 311.2330 -61649.5615 -36981.8716 310.3148 31.6803 50.5717 349387.3486 -21.8283 -21.6688 WRITING COORDINATES TO DCD FILE AT STEP 39500000 WRITING COORDINATES TO RESTART FILE AT STEP 39500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39500000 -677.783 -99.053 -203.091 -99.053 -105.632 374.839 -203.091 374.839 278.278 GPRESSURE: 39500000 -522.003 -90.507 -135.006 -273.695 -48.8133 406.774 -227.029 309.476 114.489 PRESSAVG: 39500000 -13.9842 -0.903871 8.0978 -0.903871 36.0002 -9.8805 8.0978 -9.8805 19.9646 GPRESSAVG: 39500000 -15.7733 -2.87161 5.77888 1.5901 36.484 -12.1266 9.04804 -10.6448 19.9958 TIMING: 39500000 CPU: 7487.11, 0.00941428/step Wall: 7487.11, 0.00941428/step, 27.4583 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39500000 1888.3400 10448.2364 6860.3666 84.9131 -81362.1981 409.2752 0.0000 0.0000 24486.9383 -37184.1286 311.1832 -61671.0669 -37006.4094 309.9526 -168.3788 -152.1093 349857.8908 13.9935 13.5689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500000 LDB: ============= START OF LOAD BALANCING ============== 7490.54 LDB: ============== END OF LOAD BALANCING =============== 7490.54 LDB: =============== DONE WITH MIGRATION ================ 7490.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7490.93 LDB: Largest compute 1972 load 0.041653 is 12.6% of average load 0.331205 LDB: Average compute 0.011306 is 3.4% of average load 0.331205 LDB: TIME 7490.93 LOAD: AVG 0.331205 MAX 0.381866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7490.93 LOAD: AVG 0.331205 MAX 0.381866 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7490.94 LOAD: AVG 0.331205 MAX 0.348836 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7490.94 LDB: =============== DONE WITH MIGRATION ================ 7490.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 39500500 -958.499 298.669 260.881 298.669 -10.9119 323.744 260.881 323.744 -248.804 GPRESSURE: 39500500 -895.466 159.405 109.985 250.701 1.36766 156.386 254.729 284.016 -242.212 PRESSAVG: 39500500 -39.8847 23.3572 -1.2874 23.3572 83.4486 29.7278 -1.2874 29.7278 -0.293887 GPRESSAVG: 39500500 -38.5896 22.8473 -1.35859 23.5843 84.0166 28.201 -3.14049 31.0652 -0.853753 TIMING: 39500500 CPU: 7491.83, 0.00942898/step Wall: 7491.83, 0.00942898/step, 27.4999 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39500500 1871.1182 10500.6912 6824.5439 89.3983 -81754.4851 676.6355 0.0000 0.0000 24357.5894 -37434.5088 309.5394 -61792.0982 -37249.6197 310.1383 -406.0716 -378.7700 349270.0977 14.4233 14.8577 PRESSURE: 39501000 -783.924 -276.968 -127.878 -276.968 -417.645 231.461 -127.878 231.461 -187.528 GPRESSURE: 39501000 -804.746 -241.288 -9.77119 -292.08 -437.663 209.282 -158.965 116.936 -4.36595 PRESSAVG: 39501000 -68.0907 -19.0939 65.2582 -19.0939 43.9139 16.0131 65.2582 16.0131 -4.38367 GPRESSAVG: 39501000 -68.7555 -19.356 65.7379 -19.1131 46.0591 17.2352 64.295 15.4251 -3.80961 TIMING: 39501000 CPU: 7496.48, 0.00930808/step Wall: 7496.48, 0.00930808/step, 27.146 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39501000 1921.9753 10470.0461 6887.5007 105.2289 -81365.8047 465.7911 0.0000 0.0000 24264.1976 -37251.0650 308.3526 -61515.2626 -37078.2566 309.3069 -463.0327 -415.5918 349558.4202 -9.5202 -8.8353 PRESSURE: 39501500 -178.51 106.356 -230.168 106.356 -140.539 -407.706 -230.168 -407.706 -165.474 GPRESSURE: 39501500 -209.631 -209.193 -255.983 154.074 -107.82 -411.739 -352.506 -330.427 -87.9347 PRESSAVG: 39501500 -80.9849 -32.7061 -9.88612 -32.7061 54.9659 11.6829 -9.88612 11.6829 16.8935 GPRESSAVG: 39501500 -81.4329 -34.5113 -8.99252 -32.5323 53.5093 11.5232 -10.4301 10.4039 18.256 TIMING: 39501500 CPU: 7501.16, 0.00935577/step Wall: 7501.16, 0.00935576/step, 27.2837 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39501500 1970.8583 10489.0860 6856.8111 95.1848 -81391.3368 484.0104 0.0000 0.0000 24291.9533 -37203.4329 308.7053 -61495.3862 -37025.8731 309.9573 -161.5081 -135.1287 348738.2400 -3.0419 -3.2226 LDB: ============= START OF LOAD BALANCING ============== 7505.49 LDB: ============== END OF LOAD BALANCING =============== 7505.49 LDB: =============== DONE WITH MIGRATION ================ 7505.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7505.87 LDB: Largest compute 3083 load 0.040390 is 12.2% of average load 0.330987 LDB: Average compute 0.011311 is 3.4% of average load 0.330987 LDB: TIME 7505.87 LOAD: AVG 0.330987 MAX 0.363148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7505.88 LOAD: AVG 0.330987 MAX 0.363148 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7505.88 LOAD: AVG 0.330987 MAX 0.348692 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7505.88 LDB: =============== DONE WITH MIGRATION ================ 7505.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 39502000 241.72 -383.942 -130.844 -383.942 196.999 -134.035 -130.844 -134.035 -515.465 GPRESSURE: 39502000 172.786 -361.689 -131.046 -166.418 259.931 -123.419 -82.8538 -185.753 -400.054 PRESSAVG: 39502000 5.99424 -45.6647 -17.214 -45.6647 43.0318 -49.2634 -17.214 -49.2634 -11.1464 GPRESSAVG: 39502000 6.37611 -45.2434 -15.4111 -45.825 44.081 -50.4093 -17.2167 -50.4068 -13.0526 TIMING: 39502000 CPU: 7505.84, 0.00936911/step Wall: 7505.84, 0.00936911/step, 27.3214 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39502000 1933.9883 10537.5332 6892.3510 89.8295 -81521.0744 527.8655 0.0000 0.0000 24236.7415 -37302.7655 308.0037 -61539.5070 -37122.0634 309.4853 -25.5818 10.8879 349467.2267 12.6266 12.4682 PRESSURE: 39502500 -219.298 148.05 -17.5477 148.05 257.319 86.0462 -17.5477 86.0462 488.402 GPRESSURE: 39502500 -44.7221 56.3574 -42.3923 181.628 280.996 -45.9043 137.496 32.9705 370.351 PRESSAVG: 39502500 -31.7529 -44.9177 -19.852 -44.9177 26.7944 -62.7399 -19.852 -62.7399 -67.7493 GPRESSAVG: 39502500 -32.0038 -46.3405 -19.9645 -43.5843 27.2389 -64.9585 -20.3615 -60.2521 -67.5796 TIMING: 39502500 CPU: 7510.47, 0.00924789/step Wall: 7510.47, 0.00924789/step, 26.9666 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39502500 1925.6704 10183.3533 6895.7393 80.4355 -81563.2510 664.2974 0.0000 0.0000 24421.0966 -37392.6585 310.3465 -61813.7551 -37206.4696 309.6954 175.4743 202.2083 349708.8416 -24.2359 -24.1148 PRESSURE: 39503000 160.884 27.1762 182.355 27.1762 884.546 -23.615 182.355 -23.615 -65.0856 GPRESSURE: 39503000 163.055 -8.85847 146.405 -27.2836 857.99 -53.1129 111.31 238.516 -23.9976 PRESSAVG: 39503000 -74.5945 -46.011 -18.6563 -46.011 51.1708 -41.6932 -18.6563 -41.6932 18.8591 GPRESSAVG: 39503000 -76.2836 -44.4438 -19.1591 -45.5388 51.3598 -41.638 -18.2891 -43.2271 17.526 TIMING: 39503000 CPU: 7515.12, 0.00929853/step Wall: 7515.12, 0.00929853/step, 27.113 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39503000 1911.1093 10435.7784 6830.4949 88.9194 -81369.5613 708.5905 0.0000 0.0000 24471.3936 -36923.2753 310.9857 -61394.6688 -36743.4449 310.2601 326.7815 332.3491 349855.9318 -1.5215 -2.4659 LDB: ============= START OF LOAD BALANCING ============== 7520.37 LDB: ============== END OF LOAD BALANCING =============== 7520.37 LDB: =============== DONE WITH MIGRATION ================ 7520.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7520.75 LDB: Largest compute 1184 load 0.041684 is 12.7% of average load 0.328973 LDB: Average compute 0.011279 is 3.4% of average load 0.328973 LDB: TIME 7520.75 LOAD: AVG 0.328973 MAX 0.356531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7520.75 LOAD: AVG 0.328973 MAX 0.356531 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7520.75 LOAD: AVG 0.328973 MAX 0.346744 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7520.76 LDB: =============== DONE WITH MIGRATION ================ 7520.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39503500 -499.923 138.694 -274.543 138.694 -414.675 -359.53 -274.543 -359.53 46.7086 GPRESSURE: 39503500 -352.707 126.049 -355.371 167.665 -433.751 -369.521 -298.62 -192.014 -39.0381 PRESSAVG: 39503500 -25.7716 -12.4204 -71.3315 -12.4204 46.6944 -15.8248 -71.3315 -15.8248 -6.53412 GPRESSAVG: 39503500 -24.2158 -14.1088 -71.3839 -12.4757 48.5909 -14.6367 -72.2105 -16.1169 -5.66616 TIMING: 39503500 CPU: 7519.78, 0.00933671/step Wall: 7519.78, 0.00933671/step, 27.223 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39503500 1950.4117 10419.5816 6853.6557 97.4528 -81183.2093 461.1430 0.0000 0.0000 24639.6480 -36761.3164 313.1239 -61400.9645 -36571.2251 311.9510 -289.2965 -275.1655 350787.0789 4.7962 6.2363 PRESSURE: 39504000 342.182 -153.296 -19.5368 -153.296 -273.049 -48.5187 -19.5368 -48.5187 225.128 GPRESSURE: 39504000 408.373 -151.119 48.3394 -248.64 -313.489 -110.231 97.1849 -26.563 227.417 PRESSAVG: 39504000 22.7157 -0.556695 -47.1974 -0.556695 -17.1612 -26.7816 -47.1974 -26.7816 1.68526 GPRESSAVG: 39504000 22.4586 -1.92509 -46.5449 0.0690238 -17.8727 -26.3922 -49.0436 -26.9261 2.9572 TIMING: 39504000 CPU: 7524.46, 0.00934305/step Wall: 7524.46, 0.00934305/step, 27.2402 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39504000 1892.6410 10435.5966 6904.0432 92.0211 -81151.8484 491.2572 0.0000 0.0000 24485.0528 -36851.2365 311.1592 -61336.2894 -36672.7664 311.3365 98.0870 107.4340 350166.6093 2.4133 2.5144 PRESSURE: 39504500 -543.216 158.605 -24.0951 158.605 189.315 -269.056 -24.0951 -269.056 -95.3101 GPRESSURE: 39504500 -582.126 3.50075 -115.345 232.456 -12.1037 -130.853 -160.786 -193.997 136.43 PRESSAVG: 39504500 -9.48202 -28.5615 -17.8316 -28.5615 20.9178 5.30901 -17.8316 5.30901 -10.4909 GPRESSAVG: 39504500 -11.3937 -25.9274 -17.1234 -30.3146 21.3715 6.56168 -17.9346 6.35409 -10.8976 TIMING: 39504500 CPU: 7529.12, 0.00932243/step Wall: 7529.12, 0.00932243/step, 27.1788 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39504500 1849.3222 10487.2858 6919.1696 88.2631 -81343.2560 463.1627 0.0000 0.0000 24451.0208 -37085.0318 310.7268 -61536.0526 -36905.0846 310.8641 -149.7368 -152.5998 348556.9969 0.3150 -0.3066 LDB: ============= START OF LOAD BALANCING ============== 7535.31 LDB: ============== END OF LOAD BALANCING =============== 7535.31 LDB: =============== DONE WITH MIGRATION ================ 7535.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7535.69 LDB: Largest compute 1184 load 0.040164 is 12.1% of average load 0.331041 LDB: Average compute 0.011299 is 3.4% of average load 0.331041 LDB: TIME 7535.69 LOAD: AVG 0.331041 MAX 0.363151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7535.69 LOAD: AVG 0.331041 MAX 0.363151 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7535.7 LOAD: AVG 0.331041 MAX 0.348774 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7535.7 LDB: =============== DONE WITH MIGRATION ================ 7535.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39505000 WRITING COORDINATES TO RESTART FILE AT STEP 39505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39505000 -56.7442 190.501 -134.057 190.501 110.823 -138.298 -134.057 -138.298 502.805 GPRESSURE: 39505000 69.5835 1.47219 -49.0382 170.697 122.152 -111.967 -371.177 -115.95 386.792 PRESSAVG: 39505000 22.9343 -31.7793 -17.7123 -31.7793 -35.3626 18.2609 -17.7123 18.2609 39.1633 GPRESSAVG: 39505000 25.2176 -31.7353 -14.5432 -32.9041 -36.2243 18.248 -20.988 17.6649 38.0204 TIMING: 39505000 CPU: 7533.81, 0.00939074/step Wall: 7533.81, 0.00939074/step, 27.3766 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39505000 1903.2381 10480.1226 6882.3377 88.5306 -81357.0748 539.3026 0.0000 0.0000 24325.7933 -37137.7499 309.1353 -61463.5432 -36963.0296 310.7121 185.6279 192.8427 348917.7728 8.9117 9.0046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39505000 PRESSURE: 39505500 -196.736 167.425 62.5524 167.425 101.668 -130.085 62.5524 -130.085 87.6396 GPRESSURE: 39505500 -72.323 198.863 89.3962 294.978 125.993 -35.7611 112.018 -125.992 85.4991 PRESSAVG: 39505500 15.9879 -19.4332 -4.77702 -19.4332 -3.57646 -50.6395 -4.77702 -50.6395 20.1612 GPRESSAVG: 39505500 16.2563 -19.0676 -6.25261 -19.1096 -4.97841 -52.6894 -3.84249 -50.0523 20.538 TIMING: 39505500 CPU: 7538.53, 0.00942775/step Wall: 7538.53, 0.00942775/step, 27.4832 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39505500 1965.5820 10473.7215 6893.2891 91.4348 -81653.8969 794.7966 0.0000 0.0000 24454.9739 -36980.0989 310.7770 -61435.0728 -36808.3559 310.6135 -2.4762 46.3898 349231.6196 10.8575 10.6053 PRESSURE: 39506000 179.606 258.892 354.047 258.892 -120.467 109.914 354.047 109.914 -405.784 GPRESSURE: 39506000 157.299 300.592 265.28 389.468 -195.463 130.149 319.35 -16.0728 -277.951 PRESSAVG: 39506000 7.69601 57.1019 14.8011 57.1019 -27.4441 -55.1162 14.8011 -55.1162 5.60547 GPRESSAVG: 39506000 7.40178 56.5266 15.3206 57.6211 -24.7894 -54.3237 13.1525 -55.7038 5.99309 TIMING: 39506000 CPU: 7543.24, 0.00943609/step Wall: 7543.24, 0.00943609/step, 27.5062 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39506000 1890.7847 10340.9339 6833.4300 88.2500 -81419.5482 758.3523 0.0000 0.0000 24413.1769 -37094.6204 310.2458 -61507.7974 -36919.8856 309.8430 -115.5481 -105.3717 351145.6508 -4.7142 -3.7982 PRESSURE: 39506500 -18.5748 76.0358 163.723 76.0358 -61.5052 -11.5006 163.723 -11.5006 392.804 GPRESSURE: 39506500 148.187 -129.756 224.854 5.13947 -5.69383 59.0552 -44.97 -49.8225 290.817 PRESSAVG: 39506500 -7.00968 -33.3116 -4.72884 -33.3116 -20.0859 18.6382 -4.72884 18.6382 -1.58047 GPRESSAVG: 39506500 -7.25924 -35.603 -4.68137 -32.5777 -21.5818 17.8193 -5.4256 17.0675 -0.125373 TIMING: 39506500 CPU: 7547.93, 0.00938127/step Wall: 7547.93, 0.00938127/step, 27.3451 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39506500 1831.8691 10455.4878 6851.5496 105.1971 -81143.3725 495.3024 0.0000 0.0000 24412.2087 -36991.7578 310.2335 -61403.9665 -36811.7658 310.0240 104.2414 144.4370 349959.6049 -9.5587 -9.6555 LDB: ============= START OF LOAD BALANCING ============== 7550.4 LDB: ============== END OF LOAD BALANCING =============== 7550.4 LDB: =============== DONE WITH MIGRATION ================ 7550.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7550.77 LDB: Largest compute 854 load 0.040447 is 12.3% of average load 0.329638 LDB: Average compute 0.011230 is 3.4% of average load 0.329638 LDB: TIME 7550.77 LOAD: AVG 0.329638 MAX 0.358329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7550.78 LOAD: AVG 0.329638 MAX 0.358329 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7550.78 LOAD: AVG 0.329638 MAX 0.347446 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7550.78 LDB: =============== DONE WITH MIGRATION ================ 7550.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39507000 -371.911 226.343 -385.59 226.343 -242.152 327.461 -385.59 327.461 102.357 GPRESSURE: 39507000 -411.372 382.258 -381.073 84.7612 -184.878 232.718 -165.656 328.015 152.323 PRESSAVG: 39507000 -12.8073 2.5856 -35.647 2.5856 9.70947 7.6011 -35.647 7.6011 -12.8687 GPRESSAVG: 39507000 -13.5239 3.37053 -35.9246 1.03283 11.1055 6.31978 -32.5024 8.32786 -11.9556 TIMING: 39507000 CPU: 7552.61, 0.00935441/step Wall: 7552.61, 0.00935441/step, 27.2655 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39507000 1955.5667 10525.0379 6880.7996 90.8227 -81127.4237 559.5607 0.0000 0.0000 24563.8886 -36551.7475 312.1611 -61115.6361 -36377.7451 311.3225 -170.5687 -147.9756 350579.6828 -5.3222 -4.7913 PRESSURE: 39507500 -159.231 132.508 183.962 132.508 -160.731 123.599 183.962 123.599 235.447 GPRESSURE: 39507500 -46.5965 -6.01865 244.116 175.206 -213.395 144.049 235.366 170.982 190.058 PRESSAVG: 39507500 -1.06031 -3.81735 -45.3301 -3.81735 -7.32533 20.2477 -45.3301 20.2477 13.0755 GPRESSAVG: 39507500 0.35483 -4.08483 -43.4777 -4.19194 -7.67484 19.7383 -46.2096 19.8665 13.7489 TIMING: 39507500 CPU: 7557.33, 0.00944263/step Wall: 7557.33, 0.00944263/step, 27.5213 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39507500 1881.2322 10385.5973 6914.2756 80.2587 -81441.4655 666.0389 0.0000 0.0000 24392.2578 -37121.8051 309.9800 -61514.0628 -36941.7095 311.1110 -28.1717 -23.3114 350040.2348 1.5633 2.1430 PRESSURE: 39508000 275.839 79.9833 -43.7523 79.9833 -179.951 33.0287 -43.7523 33.0287 48.2746 GPRESSURE: 39508000 249.994 195.14 30.6221 218.045 -131.756 81.4202 -71.217 167.855 78.9796 PRESSAVG: 39508000 25.9069 -21.659 -13.9842 -21.659 -27.448 -23.2065 -13.9842 -23.2065 -1.87008 GPRESSAVG: 39508000 25.0978 -21.968 -14.0074 -21.6654 -28.1605 -22.3578 -13.8916 -23.4066 -1.42321 TIMING: 39508000 CPU: 7562.03, 0.00939894/step Wall: 7562.03, 0.00939894/step, 27.3927 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39508000 1883.2742 10388.5990 6831.3592 90.2591 -81565.7142 657.3138 0.0000 0.0000 24393.0471 -37321.8618 309.9900 -61714.9089 -37142.1646 309.3215 48.0542 65.7393 349828.7990 -1.1371 -1.4953 LDB: ============= START OF LOAD BALANCING ============== 7565.43 LDB: ============== END OF LOAD BALANCING =============== 7565.43 LDB: =============== DONE WITH MIGRATION ================ 7565.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7565.81 LDB: Largest compute 1382 load 0.042262 is 12.8% of average load 0.330755 LDB: Average compute 0.011262 is 3.4% of average load 0.330755 LDB: TIME 7565.81 LOAD: AVG 0.330755 MAX 0.359883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7565.81 LOAD: AVG 0.330755 MAX 0.359883 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7565.82 LOAD: AVG 0.330755 MAX 0.34871 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7565.82 LDB: =============== DONE WITH MIGRATION ================ 7565.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 39508500 -387.679 35.5597 -86.3554 35.5597 -1002.26 199.096 -86.3554 199.096 -661.207 GPRESSURE: 39508500 -489.604 34.6828 -156.733 100.235 -944.599 121.987 -76.3975 130.31 -583.141 PRESSAVG: 39508500 -5.75621 -7.41129 -101.426 -7.41129 -0.201055 -6.23131 -101.426 -6.23131 -2.29601 GPRESSAVG: 39508500 -4.66283 -8.6907 -103.036 -7.0609 -1.49077 -6.44885 -102.277 -3.90182 -1.7933 TIMING: 39508500 CPU: 7566.7, 0.00934466/step Wall: 7566.7, 0.00934466/step, 27.2332 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39508500 1902.2974 10306.2560 6862.1505 85.7429 -80958.6986 304.5878 0.0000 0.0000 24400.3823 -37097.2816 310.0832 -61497.6639 -36911.4727 309.3759 -683.7149 -672.4482 351465.6297 -2.7511 -2.6490 PRESSURE: 39509000 300.361 -347.606 -126.554 -347.606 -122.071 -229.983 -126.554 -229.983 -207.14 GPRESSURE: 39509000 281.15 -415.322 -93.3858 -235.583 -55.1798 -136.125 -28.3335 -378.532 -186.523 PRESSAVG: 39509000 10.7168 -30.7897 -81.4464 -30.7897 -39.3931 -19.2741 -81.4464 -19.2741 -2.53503 GPRESSAVG: 39509000 12.0641 -30.3649 -80.4888 -32.5562 -39.0531 -19.792 -82.7249 -18.5932 -2.4215 TIMING: 39509000 CPU: 7571.37, 0.00933063/step Wall: 7571.37, 0.00933063/step, 27.191 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39509000 1886.8364 10540.1013 6879.1778 81.1555 -81565.4644 595.5044 0.0000 0.0000 24300.6834 -37282.0055 308.8162 -61582.6889 -37112.2149 310.1489 -9.6168 13.1490 349216.5829 -10.4038 -9.8035 PRESSURE: 39509500 -189.327 308.758 -89.9937 308.758 -121.303 -135.576 -89.9937 -135.576 40.7409 GPRESSURE: 39509500 -163.404 221.591 15.8839 196.793 -49.2193 -297.037 -210.737 91.761 58.2702 PRESSAVG: 39509500 -48.7082 -67.6109 9.40412 -67.6109 37.4841 -48.5182 9.40412 -48.5182 43.51 GPRESSAVG: 39509500 -47.6972 -67.9517 9.66978 -65.5648 38.3799 -49.7396 8.29125 -46.8783 43.4706 TIMING: 39509500 CPU: 7576.04, 0.00934073/step Wall: 7576.04, 0.00934073/step, 27.2192 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39509500 1882.4581 10591.5929 6843.4908 85.3850 -81647.4708 644.2211 0.0000 0.0000 24514.3457 -37085.9773 311.5315 -61600.3230 -36914.2661 310.3824 -89.9629 -51.4511 349662.5223 10.7620 11.3844 LDB: ============= START OF LOAD BALANCING ============== 7580.37 LDB: ============== END OF LOAD BALANCING =============== 7580.37 LDB: =============== DONE WITH MIGRATION ================ 7580.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7580.75 LDB: Largest compute 1184 load 0.040311 is 12.2% of average load 0.330271 LDB: Average compute 0.011261 is 3.4% of average load 0.330271 LDB: TIME 7580.75 LOAD: AVG 0.330271 MAX 0.363044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7580.75 LOAD: AVG 0.330271 MAX 0.363044 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7580.76 LOAD: AVG 0.330271 MAX 0.348095 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7580.76 LDB: =============== DONE WITH MIGRATION ================ 7580.76 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39510000 WRITING COORDINATES TO RESTART FILE AT STEP 39510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39510000 1005.21 -279.024 107.362 -279.024 -4.12523 109.792 107.362 109.792 -179.978 GPRESSURE: 39510000 954.591 -253.876 147.63 -468.189 95.6776 134.975 202.654 180.824 -173.468 PRESSAVG: 39510000 21.0859 -103.872 -28.1711 -103.872 -4.36 -1.44644 -28.1711 -1.44644 -2.78813 GPRESSAVG: 39510000 19.6104 -105.349 -27.3793 -103.825 -5.96975 -1.94121 -29.5372 -2.74642 -1.45716 TIMING: 39510000 CPU: 7580.73, 0.00937351/step Wall: 7580.73, 0.00937352/step, 27.3134 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39510000 1851.9842 10566.3317 6822.5173 79.0369 -81509.5474 665.0905 0.0000 0.0000 24185.8833 -37338.7036 307.3574 -61524.5869 -37168.4827 309.7580 273.7036 292.2668 349765.4547 4.6459 4.0612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39510000 PRESSURE: 39510500 -390.99 -14.9407 -218.521 -14.9407 120.597 197.645 -218.521 197.645 -196.115 GPRESSURE: 39510500 -470.22 3.82299 -200.395 -100.927 136.431 283.44 -178.765 -124.851 -82.1983 PRESSAVG: 39510500 -16.5394 -65.0279 -63.7923 -65.0279 42.6441 -77.9566 -63.7923 -77.9566 10.8616 GPRESSAVG: 39510500 -18.4801 -63.758 -64.2175 -63.3021 42.7941 -77.6005 -63.3803 -79.7688 10.1827 TIMING: 39510500 CPU: 7585.38, 0.00931033/step Wall: 7585.38, 0.00931033/step, 27.128 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39510500 1910.3950 10369.4055 6802.6527 78.2820 -81354.2496 462.2463 0.0000 0.0000 24201.2768 -37529.9913 307.5530 -61731.2681 -37342.7115 308.0831 -155.5029 -138.6624 350180.6128 12.3221 11.4989 PRESSURE: 39511000 54.3668 -117.612 -401.95 -117.612 -171.169 -217.271 -401.95 -217.271 -148.653 GPRESSURE: 39511000 15.8518 -80.7127 -336.469 -132.165 -122.146 -153.742 -360.167 -228.832 -80.4655 PRESSAVG: 39511000 -31.2336 -9.62748 -65.2887 -9.62748 36.6748 -7.65835 -65.2887 -7.65835 0.00509058 GPRESSAVG: 39511000 -31.5591 -7.65173 -63.6444 -10.0611 37.1861 -7.2084 -66.7478 -7.21736 -1.14958 TIMING: 39511000 CPU: 7590.04, 0.00932427/step Wall: 7590.04, 0.00932427/step, 27.1673 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39511000 1961.5794 10455.0766 6866.8175 80.0241 -81665.1495 698.5497 0.0000 0.0000 24421.9266 -37181.1756 310.3570 -61603.1022 -36990.6925 309.1508 -88.4849 -62.2533 349919.8165 1.8154 1.4925 LDB: ============= START OF LOAD BALANCING ============== 7595.32 LDB: ============== END OF LOAD BALANCING =============== 7595.32 LDB: =============== DONE WITH MIGRATION ================ 7595.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7595.7 LDB: Largest compute 1642 load 0.043515 is 13.2% of average load 0.330282 LDB: Average compute 0.011290 is 3.4% of average load 0.330282 LDB: TIME 7595.7 LOAD: AVG 0.330282 MAX 0.367808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7595.7 LOAD: AVG 0.330282 MAX 0.367808 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7595.71 LOAD: AVG 0.330282 MAX 0.348192 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7595.71 LDB: =============== DONE WITH MIGRATION ================ 7595.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 39511500 -191.774 58.8884 0.41309 58.8884 -430.829 219.25 0.41309 219.25 -695.387 GPRESSURE: 39511500 -27.7552 138.977 90.2529 -16.862 -580.957 339.269 47.2194 255.765 -632.076 PRESSAVG: 39511500 -1.48024 -34.6073 -76.4918 -34.6073 -26.0333 -2.09811 -76.4918 -2.09811 39.4739 GPRESSAVG: 39511500 -1.67222 -36.6166 -76.3177 -32.2065 -27.2988 -2.06902 -73.9649 -2.50935 41.5315 TIMING: 39511500 CPU: 7594.74, 0.009384/step Wall: 7594.74, 0.009384/step, 27.34 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39511500 1889.3144 10400.8631 6860.1034 82.3819 -81562.2105 427.0842 0.0000 0.0000 24449.9874 -37452.4762 310.7136 -61902.4636 -37287.5069 309.7923 -439.3301 -413.5961 350030.0513 3.9868 4.1868 PRESSURE: 39512000 -252.099 -143.239 25.1839 -143.239 22.0199 76.3559 25.1839 76.3559 -664.677 GPRESSURE: 39512000 -240.719 -177.301 77.2861 -221.942 3.92989 117.285 -26.8436 -45.5395 -587.543 PRESSAVG: 39512000 -10.6619 -58.0224 15.9078 -58.0224 -33.1221 -49.9841 15.9078 -49.9841 15.6307 GPRESSAVG: 39512000 -9.55552 -57.9188 16.8095 -58.0129 -32.4421 -52.1473 13.8581 -48.7765 14.9961 TIMING: 39512000 CPU: 7599.4, 0.00932154/step Wall: 7599.4, 0.00932154/step, 27.1568 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39512000 1940.9689 10325.2877 6849.5493 93.5788 -81574.8353 456.7866 0.0000 0.0000 24527.3441 -37381.3200 311.6967 -61908.6641 -37199.7375 308.3819 -298.2523 -274.7775 349415.1619 -9.3844 -9.0005 PRESSURE: 39512500 287.351 29.4214 307.232 29.4214 -481.956 88.5126 307.232 88.5126 57.0674 GPRESSURE: 39512500 246.398 77.2989 165.468 -8.35646 -335.137 111.357 382.885 175.539 26.0196 PRESSAVG: 39512500 -4.63028 -49.1505 -8.85816 -49.1505 35.4517 -14.9204 -8.85816 -14.9204 15.2978 GPRESSAVG: 39512500 -5.02 -51.9649 -8.48141 -49.3622 36.3764 -13.8797 -6.80228 -14.7564 15.928 TIMING: 39512500 CPU: 7604.04, 0.00927935/step Wall: 7604.04, 0.00927935/step, 27.0325 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39512500 1869.4624 10380.2028 6867.4502 94.7452 -81608.8441 759.4501 0.0000 0.0000 24242.1225 -37395.4110 308.0720 -61637.5335 -37218.0996 308.9726 -45.8460 -20.9062 350028.9184 15.3731 15.7615 LDB: ============= START OF LOAD BALANCING ============== 7610.23 LDB: ============== END OF LOAD BALANCING =============== 7610.23 LDB: =============== DONE WITH MIGRATION ================ 7610.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7610.6 LDB: Largest compute 3319 load 0.041233 is 12.4% of average load 0.331412 LDB: Average compute 0.011264 is 3.4% of average load 0.331412 LDB: TIME 7610.61 LOAD: AVG 0.331412 MAX 0.358341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7610.61 LOAD: AVG 0.331412 MAX 0.358341 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7610.61 LOAD: AVG 0.331412 MAX 0.349092 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7610.62 LDB: =============== DONE WITH MIGRATION ================ 7610.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 39513000 -468.285 -43.6278 152.751 -43.6278 -420.491 -148.768 152.751 -148.768 279.656 GPRESSURE: 39513000 -391.609 -83.0847 240.758 -59.94 -326.014 -145.197 353.51 -14.6312 191.261 PRESSAVG: 39513000 -56.9686 -71.5283 -69.4139 -71.5283 16.3716 -12.778 -69.4139 -12.778 -8.67079 GPRESSAVG: 39513000 -57.1777 -69.7226 -69.2917 -72.9618 15.3371 -12.6098 -68.0408 -12.2264 -7.54548 TIMING: 39513000 CPU: 7608.71, 0.0093499/step Wall: 7608.71, 0.0093499/step, 27.2368 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39513000 1895.2909 10361.2078 6886.8333 95.1177 -81523.6135 625.3744 0.0000 0.0000 24372.2922 -37287.4972 309.7263 -61659.7894 -37100.7826 308.7374 -203.0402 -175.4539 350306.2832 -16.4226 -16.4620 PRESSURE: 39513500 -18.7454 229.904 -352.638 229.904 709.427 59.3138 -352.638 59.3138 236.117 GPRESSURE: 39513500 88.2745 351.043 -388.984 385.189 500.501 170.689 -313.262 258.316 414.952 PRESSAVG: 39513500 -14.9752 -28.6489 -30.2266 -28.6489 20.5497 -8.48035 -30.2266 -8.48035 13.2604 GPRESSAVG: 39513500 -15.6084 -28.4051 -32.4406 -27.45 19.222 -8.44978 -31.1697 -7.35091 14.1503 TIMING: 39513500 CPU: 7613.36, 0.00930567/step Wall: 7613.36, 0.00930567/step, 27.1066 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39513500 1825.7720 10457.5922 6900.9356 88.5683 -81408.7150 528.9485 0.0000 0.0000 24251.8908 -37355.0077 308.1962 -61606.8985 -37179.5521 309.0717 308.9330 334.5757 350401.0078 6.2783 5.9213 PRESSURE: 39514000 -127.667 129.56 -40.4544 129.56 251.158 50.9101 -40.4544 50.9101 127.365 GPRESSURE: 39514000 -112.691 203.79 -60.1606 57.7363 244.34 18.777 -336.391 73.7384 216.507 PRESSAVG: 39514000 21.8554 -78.9724 -87.5515 -78.9724 5.32539 71.4155 -87.5515 71.4155 -20.8245 GPRESSAVG: 39514000 22.0018 -81.2951 -84.8786 -78.3518 6.40714 70.0384 -87.4806 72.0555 -19.9187 TIMING: 39514000 CPU: 7618.06, 0.00939743/step Wall: 7618.06, 0.00939743/step, 27.3726 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39514000 1898.0470 10412.4910 6861.4790 91.5633 -81631.8619 663.7416 0.0000 0.0000 24257.1736 -37447.3665 308.2633 -61704.5401 -37286.5469 308.8617 83.6186 116.0522 349937.4883 2.1188 2.8301 PRESSURE: 39514500 154.074 -233.378 -451.991 -233.378 457.137 -123.907 -451.991 -123.907 -366.357 GPRESSURE: 39514500 218.581 -221.706 -331.394 -388.858 485.839 -118.581 -240.885 -224.596 -336.082 PRESSAVG: 39514500 -40.0675 -79.5522 -24.7276 -79.5522 75.8076 44.4909 -24.7276 44.4909 14.1737 GPRESSAVG: 39514500 -41.1426 -80.4543 -25.0148 -80.2884 75.6283 45.3626 -24.8509 43.0293 14.5497 TIMING: 39514500 CPU: 7622.75, 0.00937828/step Wall: 7622.75, 0.00937828/step, 27.3155 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39514500 1890.4244 10465.9657 6881.5690 88.0693 -81740.2237 683.8625 0.0000 0.0000 24449.2386 -37281.0941 310.7041 -61730.3327 -37107.1105 308.6975 81.6178 122.7792 350140.2961 16.6379 16.3451 LDB: ============= START OF LOAD BALANCING ============== 7625.22 LDB: ============== END OF LOAD BALANCING =============== 7625.22 LDB: =============== DONE WITH MIGRATION ================ 7625.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7625.59 LDB: Largest compute 1382 load 0.041851 is 12.7% of average load 0.329463 LDB: Average compute 0.011251 is 3.4% of average load 0.329463 LDB: TIME 7625.59 LOAD: AVG 0.329463 MAX 0.359121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7625.59 LOAD: AVG 0.329463 MAX 0.359121 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7625.6 LOAD: AVG 0.329463 MAX 0.34713 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7625.6 LDB: =============== DONE WITH MIGRATION ================ 7625.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39515000 WRITING COORDINATES TO RESTART FILE AT STEP 39515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39515000 154.911 -511.251 -204.485 -511.251 145.705 -118.555 -204.485 -118.555 -197.25 GPRESSURE: 39515000 254.083 -519.001 -177.715 -563.007 119.163 -75.3126 -39.9624 -85.5902 -158.237 PRESSAVG: 39515000 -27.1381 -37.2274 -10.9688 -37.2274 43.4114 60.703 -10.9688 60.703 5.93423 GPRESSAVG: 39515000 -26.985 -36.5699 -11.372 -37.0647 43.4993 60.8183 -10.3039 61.1164 4.37701 TIMING: 39515000 CPU: 7627.44, 0.00936836/step Wall: 7627.44, 0.00936836/step, 27.2854 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39515000 1864.2740 10531.8566 6821.3887 90.2481 -81709.9441 818.8436 0.0000 0.0000 24321.8915 -37261.4415 309.0858 -61583.3330 -37091.4942 309.5349 34.4555 71.6697 351024.2898 7.4025 6.9638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39515000 PRESSURE: 39515500 -260.84 -147.466 -24.4008 -147.466 -494.21 -233.876 -24.4008 -233.876 190.053 GPRESSURE: 39515500 -110.413 -61.2353 -157.359 -218.3 -410.549 -220.269 -75.0305 -122.174 85.3996 PRESSAVG: 39515500 -3.15637 16.2845 55.2512 16.2845 20.8985 19.0278 55.2512 19.0278 -6.44421 GPRESSAVG: 39515500 -2.37948 15.9533 55.2293 16.6058 19.5051 18.4292 56.9552 20.5244 -6.48809 TIMING: 39515500 CPU: 7632.1, 0.00932798/step Wall: 7632.1, 0.00932798/step, 27.1665 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39515500 1917.8743 10413.2569 6840.7243 90.8722 -81503.0294 671.4378 0.0000 0.0000 24343.1074 -37225.7565 309.3554 -61568.8639 -37051.5202 309.9742 -188.3323 -145.1877 351080.6662 3.7660 3.5459 PRESSURE: 39516000 69.7244 -96.1787 282.448 -96.1787 -15.9673 91.9348 282.448 91.9348 4.66517 GPRESSURE: 39516000 64.9989 -148.67 222.624 9.29551 -37.5205 31.9881 311.695 21.5085 41.3845 PRESSAVG: 39516000 39.7799 -16.8879 57.6924 -16.8879 -22.5947 -8.25961 57.6924 -8.25961 14.0825 GPRESSAVG: 39516000 39.3197 -17.7242 57.3256 -15.1499 -21.937 -6.85438 58.0767 -9.15581 12.8575 TIMING: 39516000 CPU: 7636.77, 0.00934534/step Wall: 7636.77, 0.00934534/step, 27.2157 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39516000 1837.4811 10346.0951 6844.3055 99.6250 -81071.6688 482.3481 0.0000 0.0000 24278.9611 -37182.8528 308.5402 -61461.8140 -37006.9741 309.7176 19.4741 22.9543 351190.6705 10.4226 10.0801 LDB: ============= START OF LOAD BALANCING ============== 7640.18 LDB: ============== END OF LOAD BALANCING =============== 7640.18 LDB: =============== DONE WITH MIGRATION ================ 7640.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7640.56 LDB: Largest compute 3309 load 0.040480 is 12.2% of average load 0.330587 LDB: Average compute 0.011255 is 3.4% of average load 0.330587 LDB: TIME 7640.56 LOAD: AVG 0.330587 MAX 0.356661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7640.56 LOAD: AVG 0.330587 MAX 0.356661 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7640.56 LOAD: AVG 0.330587 MAX 0.348079 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7640.57 LDB: =============== DONE WITH MIGRATION ================ 7640.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 39516500 413.687 -189.317 68.2143 -189.317 692.303 -203.698 68.2143 -203.698 -32.8062 GPRESSURE: 39516500 603.912 -67.2977 216.646 -312.377 639.151 -106.04 122.662 -249.646 -123.789 PRESSAVG: 39516500 46.0435 6.7115 -31.0612 6.7115 -9.32661 -26.2403 -31.0612 -26.2403 7.56546 GPRESSAVG: 39516500 46.0866 5.96843 -30.0625 4.07906 -9.14251 -27.3583 -30.8038 -25.6749 6.52972 TIMING: 39516500 CPU: 7641.44, 0.00934316/step Wall: 7641.44, 0.00934316/step, 27.2081 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39516500 1882.8211 10398.6799 6861.0493 96.6875 -81351.9140 633.1184 0.0000 0.0000 24596.6101 -36882.9478 312.5769 -61479.5579 -36693.2454 310.1924 357.7278 373.0916 349771.8211 14.7608 14.4913 PRESSURE: 39517000 118.755 175.324 189.926 175.324 179.288 -203.91 189.926 -203.91 520.798 GPRESSURE: 39517000 308.521 294.014 172.046 63.59 84.0679 -203.096 -23.4492 -43.6489 463.658 PRESSAVG: 39517000 -43.8552 -20.9281 62.131 -20.9281 15.4854 -35.2894 62.131 -35.2894 1.72633 GPRESSAVG: 39517000 -43.6529 -23.3974 60.7536 -19.6931 16.1054 -36.1293 63.4949 -32.2242 1.53637 TIMING: 39517000 CPU: 7646.12, 0.00934547/step Wall: 7646.12, 0.00934547/step, 27.2135 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39517000 1930.8930 10351.5123 6931.5744 78.3028 -81411.2463 740.4328 0.0000 0.0000 24414.0625 -36964.4687 310.2571 -61378.5311 -36786.5882 311.5948 272.9469 285.4158 349352.7171 -8.8811 -8.6704 PRESSURE: 39517500 60.1382 -105.753 -256.805 -105.753 -447.255 -75.4991 -256.805 -75.4991 -415.627 GPRESSURE: 39517500 49.3435 -92.6581 -239.109 -0.227064 -450.768 -21.786 -300.615 -83.7574 -360.11 PRESSAVG: 39517500 -24.0309 -24.6688 -33.1287 -24.6688 1.06118 35.6305 -33.1287 35.6305 4.88171 GPRESSAVG: 39517500 -24.3616 -24.3391 -33.4412 -26.3507 0.698423 34.9435 -32.8842 34.2208 7.27891 TIMING: 39517500 CPU: 7650.8, 0.00936134/step Wall: 7650.8, 0.00936134/step, 27.2584 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39517500 1904.7739 10480.5395 6873.0095 98.2393 -81572.7804 561.0319 0.0000 0.0000 24349.6618 -37305.5244 309.4387 -61655.1863 -37120.7049 310.1927 -267.5812 -253.8447 351641.4893 -6.0293 -5.4614 LDB: ============= START OF LOAD BALANCING ============== 7655.12 LDB: ============== END OF LOAD BALANCING =============== 7655.12 LDB: =============== DONE WITH MIGRATION ================ 7655.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7655.49 LDB: Largest compute 3084 load 0.042231 is 12.9% of average load 0.328629 LDB: Average compute 0.011257 is 3.4% of average load 0.328629 LDB: TIME 7655.5 LOAD: AVG 0.328629 MAX 0.356351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7655.5 LOAD: AVG 0.328629 MAX 0.356351 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7655.5 LOAD: AVG 0.328629 MAX 0.346396 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7655.5 LDB: =============== DONE WITH MIGRATION ================ 7655.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 39518000 33.4445 193.88 -165.165 193.88 -368.327 233.21 -165.165 233.21 347.369 GPRESSURE: 39518000 11.8904 78.2906 -99.3218 315.141 -382.427 217.775 -81.129 120.56 455.305 PRESSAVG: 39518000 13.9085 9.45637 -30.1993 9.45637 12.2711 21.4813 -30.1993 21.4813 24.1813 GPRESSAVG: 39518000 12.8323 10.1184 -32.7183 8.09747 14.4356 20.4887 -28.9909 23.9162 24.6693 TIMING: 39518000 CPU: 7655.45, 0.00930696/step Wall: 7655.45, 0.00930696/step, 27.0988 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39518000 1934.2703 10553.0149 6902.7413 87.6651 -81158.4246 616.9447 0.0000 0.0000 24432.5378 -36631.2506 310.4919 -61063.7884 -36445.4389 310.1892 4.1622 28.2563 351948.2831 16.7869 17.3124 PRESSURE: 39518500 131.698 -427.897 28.4243 -427.897 355.403 -341.008 28.4243 -341.008 -399.336 GPRESSURE: 39518500 216.445 -314.464 75.9451 -418.932 363.936 -314.708 123.345 -358.066 -378.77 PRESSAVG: 39518500 -39.0806 -29.0668 15.5261 -29.0668 -7.90048 60.7433 15.5261 60.7433 -22.3733 GPRESSAVG: 39518500 -38.6281 -28.0218 15.2603 -28.8496 -8.83009 60.0167 16.0381 60.0192 -21.4459 TIMING: 39518500 CPU: 7660.07, 0.00924495/step Wall: 7660.07, 0.00924495/step, 26.9169 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39518500 1926.7311 10427.2010 6923.3677 85.0404 -81276.2188 506.5242 0.0000 0.0000 24325.8559 -37081.4985 309.1361 -61407.3544 -36901.1115 311.7764 29.2550 67.2034 350756.5736 -23.1181 -22.9680 PRESSURE: 39519000 491.509 -137.905 59.0937 -137.905 362.932 -267.163 59.0937 -267.163 748.157 GPRESSURE: 39519000 605.454 10.8757 -35.1804 -416.082 324.546 -179.591 126.587 -262.277 764.906 PRESSAVG: 39519000 -58.6523 -1.19743 95.7764 -1.19743 85.8284 -1.17758 95.7764 -1.17758 10.3771 GPRESSAVG: 39519000 -56.4648 -1.15989 95.8002 -3.10881 84.6824 -1.79838 96.2044 -1.37807 10.1201 TIMING: 39519000 CPU: 7664.74, 0.00932756/step Wall: 7664.74, 0.00932756/step, 27.1562 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39519000 1889.7353 10396.3628 6899.9712 99.4610 -81482.0130 849.5549 0.0000 0.0000 24296.7547 -37050.1730 308.7663 -61346.9277 -36877.5900 309.7810 534.1993 564.9687 349651.3168 12.5178 12.7793 LDB: ============= START OF LOAD BALANCING ============== 7669.99 LDB: ============== END OF LOAD BALANCING =============== 7669.99 LDB: =============== DONE WITH MIGRATION ================ 7669.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7670.36 LDB: Largest compute 1140 load 0.042392 is 12.9% of average load 0.328810 LDB: Average compute 0.011266 is 3.4% of average load 0.328810 LDB: TIME 7670.36 LOAD: AVG 0.32881 MAX 0.353485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7670.36 LOAD: AVG 0.32881 MAX 0.353485 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7670.36 LOAD: AVG 0.32881 MAX 0.346687 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7670.37 LDB: =============== DONE WITH MIGRATION ================ 7670.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 39519500 231.675 -137.179 -233.974 -137.179 568.09 241.83 -233.974 241.83 141.564 GPRESSURE: 39519500 249.854 -199.224 -346.209 -84.2783 688.001 313.717 -218.812 9.80884 113.054 PRESSAVG: 39519500 26.523 -49.605 15.0166 -49.605 8.17336 11.1746 15.0166 11.1746 9.93137 GPRESSAVG: 39519500 26.1215 -49.9904 15.8317 -46.2293 7.12995 9.80105 13.8449 10.1587 10.4012 TIMING: 39519500 CPU: 7669.4, 0.00932706/step Wall: 7669.4, 0.00932706/step, 27.1534 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39519500 1878.9306 10364.7872 6894.1656 99.2251 -81715.2982 764.4673 0.0000 0.0000 24468.0234 -37245.6990 310.9428 -61713.7224 -37061.4467 309.8214 313.7764 350.3029 349789.2735 14.8759 14.5509 WRITING COORDINATES TO DCD FILE AT STEP 39520000 WRITING COORDINATES TO RESTART FILE AT STEP 39520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39520000 -228.561 -263.707 131.902 -263.707 -56.3019 -164.075 131.902 -164.075 211.645 GPRESSURE: 39520000 -376.665 -244.436 197.757 -205.902 123.899 -178.665 212.851 -236.243 198.258 PRESSAVG: 39520000 -14.7101 -52.8659 4.58436 -52.8659 19.6075 6.18073 4.58436 6.18073 -15.4074 GPRESSAVG: 39520000 -16.8007 -53.995 3.80313 -53.254 20.9374 6.84002 4.32159 7.362 -14.9493 TIMING: 39520000 CPU: 7674.11, 0.0094165/step Wall: 7674.11, 0.0094165/step, 27.4125 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39520000 1891.1856 10256.5057 6938.0106 91.6047 -81582.7885 528.4555 0.0000 0.0000 24452.2465 -37424.7799 310.7423 -61877.0263 -37247.1099 309.5129 -24.4059 -18.1693 348926.0000 -3.5034 -3.6042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39520000 PRESSURE: 39520500 103.002 191.171 96.9837 191.171 245.201 61.2237 96.9837 61.2237 111.104 GPRESSURE: 39520500 178.845 232.925 185.273 357.573 178.697 35.5502 177.116 185.126 162.698 PRESSAVG: 39520500 -4.78625 -32.4079 71.5416 -32.4079 52.6662 15.381 71.5416 15.381 -6.00946 GPRESSAVG: 39520500 -2.60521 -32.7715 72.2725 -30.2615 51.4041 16.8017 72.2526 15.8034 -6.722 TIMING: 39520500 CPU: 7678.82, 0.00942509/step Wall: 7678.82, 0.00942509/step, 27.4362 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39520500 1850.5466 10420.1521 6939.6776 85.1448 -81267.2625 489.7207 0.0000 0.0000 24399.8582 -37082.1625 310.0766 -61482.0207 -36894.5661 309.0626 153.1022 173.4133 349558.8124 13.9568 14.0256 LDB: ============= START OF LOAD BALANCING ============== 7685.06 LDB: ============== END OF LOAD BALANCING =============== 7685.06 LDB: =============== DONE WITH MIGRATION ================ 7685.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7685.43 LDB: Largest compute 1074 load 0.043565 is 13.2% of average load 0.330472 LDB: Average compute 0.011272 is 3.4% of average load 0.330472 LDB: TIME 7685.44 LOAD: AVG 0.330472 MAX 0.360225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7685.44 LOAD: AVG 0.330472 MAX 0.360225 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7685.44 LOAD: AVG 0.330472 MAX 0.348197 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7685.44 LDB: =============== DONE WITH MIGRATION ================ 7685.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 39521000 171.531 -172.958 -247.737 -172.958 189.526 79.9304 -247.737 79.9304 243.983 GPRESSURE: 39521000 194.724 -98.817 -246.361 -266.812 277.633 78.4548 -249.125 85.1022 255.022 PRESSAVG: 39521000 22.9484 -35.3516 40.6812 -35.3516 -0.770258 20.5047 40.6812 20.5047 -4.96072 GPRESSAVG: 39521000 24.9091 -33.9333 39.5263 -36.5407 1.4089 19.6347 40.9233 20.8898 -4.55666 TIMING: 39521000 CPU: 7683.54, 0.00944363/step Wall: 7683.54, 0.00944363/step, 27.4888 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39521000 1907.8919 10418.6667 6867.0890 98.1211 -81421.3828 509.1284 0.0000 0.0000 24542.5222 -37077.9636 311.8896 -61620.4858 -36904.7671 310.0711 201.6802 242.4596 349078.3906 5.7392 7.2538 PRESSURE: 39521500 96.379 238.521 65.2742 238.521 361.568 -89.9311 65.2742 -89.9311 -271.462 GPRESSURE: 39521500 57.0502 279.198 -57.7712 -22.9401 305.827 -227.722 149.749 -54.2313 -90.2337 PRESSAVG: 39521500 -37.9363 -35.4469 12.0283 -35.4469 33.5971 -31.6077 12.0283 -31.6077 23.6203 GPRESSAVG: 39521500 -37.2396 -33.7738 13.6487 -34.6415 32.8502 -31.0366 12.9819 -32.8269 23.838 TIMING: 39521500 CPU: 7688.22, 0.00935834/step Wall: 7688.22, 0.00935834/step, 27.2393 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39521500 1936.6112 10302.4348 6908.4411 98.6520 -81518.2014 599.9674 0.0000 0.0000 24487.0907 -37185.0042 311.1851 -61672.0949 -37005.4913 310.7227 62.1614 90.8811 350422.7796 6.4270 6.4829 PRESSURE: 39522000 95.396 29.9249 -203.585 29.9249 -39.1602 -159.12 -203.585 -159.12 722.92 GPRESSURE: 39522000 59.9929 -4.69987 -38.3059 -150.49 -32.8746 -104.413 -144.019 -284.48 700.141 PRESSAVG: 39522000 -23.6892 -2.66082 8.72695 -2.66082 15.8151 -8.49305 8.72695 -8.49305 36.0367 GPRESSAVG: 39522000 -25.1169 -4.16733 9.29108 -4.76039 14.1462 -7.42405 6.54821 -11.498 36.0626 TIMING: 39522000 CPU: 7692.9, 0.00935468/step Wall: 7692.9, 0.00935468/step, 27.2273 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39522000 1901.3022 10425.8941 6865.7541 73.9682 -81724.1307 661.3681 0.0000 0.0000 24343.6494 -37452.1946 309.3623 -61795.8439 -37266.9176 309.4598 259.7185 242.4199 348197.0499 9.3875 8.3640 PRESSURE: 39522500 -306.853 -66.8183 271.539 -66.8183 -386.097 22.7238 271.539 22.7238 -360.083 GPRESSURE: 39522500 -350.474 -94.2909 307.651 -19.6009 -271.226 -77.3247 117.671 137.473 -369.834 PRESSAVG: 39522500 -0.798624 20.1847 10.6148 20.1847 26.3837 -47.2128 10.6148 -47.2128 -10.4389 GPRESSAVG: 39522500 -1.51308 20.9973 10.0603 20.2585 25.6074 -47.7163 11.5773 -45.244 -10.6319 TIMING: 39522500 CPU: 7697.58, 0.00935943/step Wall: 7697.58, 0.00935943/step, 27.2398 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39522500 1905.9982 10520.6137 6836.3502 85.9088 -81480.0252 474.0942 0.0000 0.0000 24217.7453 -37439.3149 307.7623 -61657.0602 -37268.0367 308.7410 -351.0107 -330.5113 350278.3101 5.0488 4.4875 LDB: ============= START OF LOAD BALANCING ============== 7700.04 LDB: ============== END OF LOAD BALANCING =============== 7700.04 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7700.04 LDB: ============= START OF LOAD BALANCING ============== 7700.42 LDB: Largest compute 282 load 0.041864 is 12.7% of average load 0.330409 LDB: Average compute 0.011299 is 3.4% of average load 0.330409 LDB: TIME 7700.42 LOAD: AVG 0.330409 MAX 0.366263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7700.42 LOAD: AVG 0.330409 MAX 0.366263 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7700.42 LOAD: AVG 0.330409 MAX 0.347665 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7700.43 LDB: =============== DONE WITH MIGRATION ================ 7700.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 39523000 -743.107 86.1978 192.316 86.1978 163.679 -461.033 192.316 -461.033 -409.187 GPRESSURE: 39523000 -612.438 153.305 72.778 64.7265 137.671 -337.495 217.428 -264.645 -446.92 PRESSAVG: 39523000 -19.8872 -21.0842 7.59987 -21.0842 58.1034 17.8839 7.59987 17.8839 -15.6105 GPRESSAVG: 39523000 -20.8949 -20.8168 8.78945 -21.4895 58.9406 18.8137 4.63077 16.3821 -14.8105 TIMING: 39523000 CPU: 7702.3, 0.00944303/step Wall: 7702.3, 0.00944303/step, 27.4818 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39523000 1883.6458 10410.2381 6896.6857 84.9743 -81475.4376 507.8894 0.0000 0.0000 24465.8361 -37226.1682 310.9150 -61692.0043 -37039.2460 310.0560 -329.5385 -307.2291 349565.7444 7.5352 7.7451 PRESSURE: 39523500 405.487 256.317 277.47 256.317 10.1425 -466.162 277.47 -466.162 269.528 GPRESSURE: 39523500 295.125 164.634 241.545 178.948 65.5522 -438.478 379.207 -351.81 398.501 PRESSAVG: 39523500 23.4825 -56.3812 81.4575 -56.3812 21.2172 46.4935 81.4575 46.4935 7.41407 GPRESSAVG: 39523500 24.2216 -55.6481 81.2533 -56.6831 20.4756 46.6418 80.578 46.3655 7.56445 TIMING: 39523500 CPU: 7707.03, 0.00945456/step Wall: 7707.03, 0.00945456/step, 27.5141 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39523500 1959.8378 10481.7916 6847.3052 87.4725 -81521.1913 671.6186 0.0000 0.0000 24338.5547 -37134.6108 309.2975 -61473.1655 -36951.9128 310.4611 228.3857 253.0593 348394.8606 17.3713 17.4206 PRESSURE: 39524000 -368.659 -185.058 -44.4585 -185.058 77.5577 185.602 -44.4585 185.602 51.1852 GPRESSURE: 39524000 -277.354 -136.169 -28.7752 -129.985 54.4071 134.797 34.835 115.421 51.4854 PRESSAVG: 39524000 -55.8823 -29.7121 50.1706 -29.7121 4.57078 -1.00457 50.1706 -1.00457 4.4983 GPRESSAVG: 39524000 -56.4052 -31.9721 49.2587 -29.2628 4.90485 -0.450585 52.1633 -1.15602 3.99619 TIMING: 39524000 CPU: 7711.83, 0.00959265/step Wall: 7711.83, 0.00959265/step, 27.9146 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39524000 1911.1589 10468.0644 6917.1194 107.3485 -81702.2508 693.1537 0.0000 0.0000 24515.6242 -37089.7816 311.5477 -61605.4059 -36898.0510 310.3176 -79.9721 -57.1538 348418.7001 -15.6044 -15.8347 LDB: ============= START OF LOAD BALANCING ============== 7715.25 LDB: ============== END OF LOAD BALANCING =============== 7715.25 LDB: =============== DONE WITH MIGRATION ================ 7715.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7715.63 LDB: Largest compute 3084 load 0.043499 is 13.1% of average load 0.331143 LDB: Average compute 0.011297 is 3.4% of average load 0.331143 LDB: TIME 7715.64 LOAD: AVG 0.331143 MAX 0.363006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7715.64 LOAD: AVG 0.331143 MAX 0.363006 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7715.64 LOAD: AVG 0.331143 MAX 0.349089 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7715.64 LDB: =============== DONE WITH MIGRATION ================ 7715.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 39524500 -335.444 102.253 547.737 102.253 -203.154 45.172 547.737 45.172 -255.79 GPRESSURE: 39524500 -444.814 162.089 494.063 223.218 -34.8838 -20.9285 491.765 46.3631 -250.989 PRESSAVG: 39524500 5.19437 -44.7768 24.0041 -44.7768 32.1852 9.45816 24.0041 9.45816 7.16777 GPRESSAVG: 39524500 6.26291 -43.8837 25.3867 -47.2407 31.935 6.03517 23.495 9.12213 5.04678 TIMING: 39524500 CPU: 7716.56, 0.00946195/step Wall: 7716.56, 0.00946195/step, 27.533 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39524500 1925.6447 10488.1921 6912.6908 82.9607 -81204.4977 289.2480 0.0000 0.0000 24408.5366 -37097.2249 310.1869 -61505.7615 -36921.7662 311.0056 -264.7961 -243.5621 349741.0094 14.8491 14.4149 WRITING COORDINATES TO DCD FILE AT STEP 39525000 WRITING COORDINATES TO RESTART FILE AT STEP 39525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39525000 -124.092 79.6259 -365.2 79.6259 -44.0286 -48.8572 -365.2 -48.8572 290.679 GPRESSURE: 39525000 -88.0218 -136.211 -316.813 218.769 -131.194 -78.5519 -254.25 11.7919 427.132 PRESSAVG: 39525000 -13.4778 -4.09239 7.55861 -4.09239 36.2111 29.9037 7.55861 29.9037 -0.810481 GPRESSAVG: 39525000 -13.4699 -5.01683 6.92217 -4.68462 34.4991 29.9719 10.9463 29.6896 -1.60559 TIMING: 39525000 CPU: 7721.22, 0.00933586/step Wall: 7721.22, 0.00933586/step, 27.1648 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39525000 1889.1211 10554.7708 6993.3576 88.8339 -81275.3493 500.5400 0.0000 0.0000 24401.1088 -36847.6171 310.0925 -61248.7259 -36667.3798 310.7633 40.8529 69.3054 349904.1499 7.3076 6.4746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39525000 PRESSURE: 39525500 30.0327 -201.105 67.3223 -201.105 190.959 170.68 67.3223 170.68 172.653 GPRESSURE: 39525500 76.2138 -276.311 -36.7026 -189.862 121.663 103.994 216.702 108.898 185.922 PRESSAVG: 39525500 25.4407 6.38148 44.9636 6.38148 13.7647 -8.13861 44.9636 -8.13861 -4.98647 GPRESSAVG: 39525500 23.9009 5.18245 46.6382 6.2285 14.2746 -8.30258 45.1834 -8.99638 -5.38166 TIMING: 39525500 CPU: 7725.9, 0.00934259/step Wall: 7725.9, 0.00934259/step, 27.183 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39525500 1920.6172 10411.5602 6882.1590 84.3077 -81422.8893 568.8014 0.0000 0.0000 24301.5649 -37253.8790 308.8274 -61555.4439 -37084.7579 310.6935 131.2149 127.9331 348913.4057 11.4063 10.9313 LDB: ============= START OF LOAD BALANCING ============== 7730.22 LDB: ============== END OF LOAD BALANCING =============== 7730.22 LDB: =============== DONE WITH MIGRATION ================ 7730.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7730.59 LDB: Largest compute 3083 load 0.043237 is 13.1% of average load 0.331041 LDB: Average compute 0.011315 is 3.4% of average load 0.331041 LDB: TIME 7730.6 LOAD: AVG 0.331041 MAX 0.363211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7730.6 LOAD: AVG 0.331041 MAX 0.363211 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7730.6 LOAD: AVG 0.331041 MAX 0.348724 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7730.6 LDB: =============== DONE WITH MIGRATION ================ 7730.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39526000 -259.596 37.6078 -48.1785 37.6078 -131.411 181.375 -48.1785 181.375 305.307 GPRESSURE: 39526000 -260.979 154.48 -194.759 216.537 -99.181 156.16 5.19227 -105.225 347.232 PRESSAVG: 39526000 32.0394 -17.1033 -15.3467 -17.1033 -11.1194 -0.876962 -15.3467 -0.876962 34.5114 GPRESSAVG: 39526000 32.5136 -17.4743 -14.2989 -15.6399 -11.9658 -0.8978 -14.0669 -0.95043 35.7694 TIMING: 39526000 CPU: 7730.57, 0.00935427/step Wall: 7730.57, 0.00935427/step, 27.2157 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39526000 1932.3115 10443.1977 6843.1530 93.7584 -81418.0657 534.0397 0.0000 0.0000 24327.4792 -37244.1261 309.1568 -61571.6054 -37069.7883 309.3583 -28.5668 -4.3093 349058.6130 18.4771 18.7724 PRESSURE: 39526500 437.286 57.2954 -60.4427 57.2954 273.047 -140.918 -60.4427 -140.918 443.547 GPRESSURE: 39526500 426.763 -31.0765 -249.784 91.7051 306.985 -201.165 44.7871 -184.485 521.501 PRESSAVG: 39526500 -5.56154 -34.7327 5.01768 -34.7327 -19.3668 36.9042 5.01768 36.9042 11.5373 GPRESSAVG: 39526500 -8.18792 -35.3751 3.7769 -35.5099 -19.6856 36.0587 5.11334 38.1594 11.0263 TIMING: 39526500 CPU: 7735.21, 0.00926438/step Wall: 7735.21, 0.00926438/step, 26.9529 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39526500 1882.3491 10426.7983 6938.6992 96.7822 -81191.4171 490.9732 0.0000 0.0000 24328.7968 -37027.0182 309.1735 -61355.8150 -36853.5564 310.1103 384.6268 418.4163 350042.1599 -4.4637 -5.6157 PRESSURE: 39527000 -526.125 -87.8883 188.322 -87.8883 -570.788 4.91258 188.322 4.91258 -400.21 GPRESSURE: 39527000 -530.429 -142.044 155.709 -111.08 -540.42 20.9729 97.6963 81.0668 -341.229 PRESSAVG: 39527000 -27.2325 -26.3949 -26.9046 -26.3949 -8.58485 55.2534 -26.9046 55.2534 -5.57628 GPRESSAVG: 39527000 -28.2928 -26.3906 -27.098 -27.128 -7.69022 56.8066 -27.4027 52.6861 -5.74492 TIMING: 39527000 CPU: 7739.87, 0.00932972/step Wall: 7739.87, 0.00932972/step, 27.1417 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39527000 1926.2160 10393.2970 6869.1695 86.1559 -81399.6895 450.5782 0.0000 0.0000 24535.7961 -37138.4769 311.8041 -61674.2729 -36965.9515 311.5225 -499.0408 -470.6924 349696.8453 -13.7979 -13.9093 LDB: ============= START OF LOAD BALANCING ============== 7745.13 LDB: ============== END OF LOAD BALANCING =============== 7745.13 LDB: =============== DONE WITH MIGRATION ================ 7745.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7745.51 LDB: Largest compute 1074 load 0.042653 is 12.9% of average load 0.330795 LDB: Average compute 0.011296 is 3.4% of average load 0.330795 LDB: TIME 7745.51 LOAD: AVG 0.330795 MAX 0.358933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7745.51 LOAD: AVG 0.330795 MAX 0.358933 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7745.52 LOAD: AVG 0.330795 MAX 0.348513 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7745.52 LDB: =============== DONE WITH MIGRATION ================ 7745.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 39527500 329.764 206.825 28.0411 206.825 1021.76 388.665 28.0411 388.665 -9.39306 GPRESSURE: 39527500 350.212 35.3697 -65.7511 120.813 952.456 446.538 -96.5269 177.597 95.6093 PRESSAVG: 39527500 33.6529 -15.1035 1.75246 -15.1035 -29.8351 38.4073 1.75246 38.4073 -27.5387 GPRESSAVG: 39527500 34.5287 -14.6231 2.28698 -13.6091 -31.5578 38.4535 -0.282504 38.1215 -29.7734 TIMING: 39527500 CPU: 7744.55, 0.00936436/step Wall: 7744.55, 0.00936437/step, 27.2412 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39527500 1886.8858 10415.7415 6922.9080 96.7762 -81479.6593 616.5969 0.0000 0.0000 24451.9538 -37088.7972 310.7386 -61540.7510 -36907.1772 310.1214 447.3773 466.0926 348957.3332 -7.9070 -8.9342 PRESSURE: 39528000 389.99 -104.787 -513.579 -104.787 -224.436 99.4418 -513.579 99.4418 -250.328 GPRESSURE: 39528000 347.403 -110.873 -473.341 -206.053 -98.1216 20.6398 -366.831 26.319 -281.809 PRESSAVG: 39528000 63.5613 -36.4398 -19.3744 -36.4398 -77.6144 47.0772 -19.3744 47.0772 -6.17508 GPRESSAVG: 39528000 63.3273 -39.0982 -20.0404 -36.1258 -77.979 45.1035 -18.2937 48.5343 -6.88547 TIMING: 39528000 CPU: 7749.23, 0.00935992/step Wall: 7749.23, 0.00935992/step, 27.227 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39528000 1873.0043 10440.2755 6920.4373 102.5887 -81479.6538 607.9893 0.0000 0.0000 24445.3729 -37089.9858 310.6550 -61535.3586 -36915.6664 309.9950 -28.2578 -10.8426 349804.1256 -6.7427 -7.1791 PRESSURE: 39528500 -160.412 -30.146 218.263 -30.146 295.775 29.2821 218.263 29.2821 335.467 GPRESSURE: 39528500 -132.998 -14.1158 105.504 -256.823 89.0168 104.326 421.397 -158.189 545.458 PRESSAVG: 39528500 47.2158 6.98455 -59.1932 6.98455 -73.7984 -21.4495 -59.1932 -21.4495 -26.8255 GPRESSAVG: 39528500 48.3845 7.58205 -59.6627 6.31183 -72.3142 -19.9888 -57.1128 -21.1203 -27.308 TIMING: 39528500 CPU: 7753.91, 0.00935274/step Wall: 7753.91, 0.00935274/step, 27.2048 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39528500 1901.1888 10539.9115 6877.0946 93.1008 -81152.8364 463.6016 0.0000 0.0000 24462.7888 -36815.1505 310.8763 -61277.9392 -36645.4492 310.8095 156.9433 167.1587 350730.9353 -17.8027 -17.0792 LDB: ============= START OF LOAD BALANCING ============== 7760.14 LDB: ============== END OF LOAD BALANCING =============== 7760.14 LDB: =============== DONE WITH MIGRATION ================ 7760.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7760.52 LDB: Largest compute 3084 load 0.040837 is 12.4% of average load 0.329789 LDB: Average compute 0.011300 is 3.4% of average load 0.329789 LDB: TIME 7760.52 LOAD: AVG 0.329789 MAX 0.373454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7760.53 LOAD: AVG 0.329789 MAX 0.373454 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7760.53 LOAD: AVG 0.329789 MAX 0.347569 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7760.53 LDB: =============== DONE WITH MIGRATION ================ 7760.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 39529000 -120.622 260.92 66.9119 260.92 -100.119 -65.6958 66.9119 -65.6958 -87.8302 GPRESSURE: 39529000 -20.3773 48.6972 -55.4063 258.092 -135.314 -105.417 48.2342 67.9219 -94.7555 PRESSAVG: 39529000 20.8374 -1.12046 22.6584 -1.12046 24.6549 30.3234 22.6584 30.3234 -15.8336 GPRESSAVG: 39529000 22.2224 0.186587 23.3043 -2.26249 24.5742 30.6604 19.5151 32.0778 -15.0487 TIMING: 39529000 CPU: 7758.64, 0.00945615/step Wall: 7758.64, 0.00945615/step, 27.5043 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39529000 1892.6764 10507.0273 6929.9245 85.1743 -81290.8726 392.7471 0.0000 0.0000 24509.6458 -36973.6772 311.4718 -61483.3230 -36782.0798 311.8277 -102.8570 -83.4822 349056.2482 9.8862 10.5826 PRESSURE: 39529500 528.469 7.85521 -9.47806 7.85521 425.26 -11.0892 -9.47806 -11.0892 87.638 GPRESSURE: 39529500 738.855 -66.6881 134.184 108.527 291.373 65.1539 -165.594 35.3107 109.258 PRESSAVG: 39529500 58.3972 -37.6245 -0.050077 -37.6245 -34.3344 15.2848 -0.050077 15.2848 -6.63611 GPRESSAVG: 39529500 58.9214 -39.5 -1.45637 -37.4554 -36.5559 16.675 0.561166 14.4536 -8.05296 TIMING: 39529500 CPU: 7763.3, 0.00932049/step Wall: 7763.3, 0.00932049/step, 27.1084 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39529500 1912.4751 10425.2667 6884.2189 84.8896 -81615.5291 636.9842 0.0000 0.0000 24466.4305 -37205.2641 310.9226 -61671.6946 -37027.6389 309.5309 347.1225 379.8288 348341.1161 5.8089 4.7708 WRITING COORDINATES TO DCD FILE AT STEP 39530000 WRITING COORDINATES TO RESTART FILE AT STEP 39530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39530000 -171.784 61.0452 -175.858 61.0452 -120.941 552.295 -175.858 552.295 397.635 GPRESSURE: 39530000 -10.4239 116.812 -241.366 1.6964 -107.974 391.03 -440.217 496.326 296.266 PRESSAVG: 39530000 46.7765 -60.9202 -40.2043 -60.9202 -16.1594 51.038 -40.2043 51.038 0.290121 GPRESSAVG: 39530000 46.2026 -59.6009 -39.0865 -60.127 -16.6103 49.2111 -39.3838 50.9134 1.48385 TIMING: 39530000 CPU: 7767.96, 0.00932439/step Wall: 7767.96, 0.00932439/step, 27.1184 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39530000 1872.8911 10426.4450 6849.2765 87.0890 -81413.9540 592.9258 0.0000 0.0000 24268.1880 -37317.1386 308.4033 -61585.3266 -37139.6213 309.1966 34.9702 59.2895 349803.8209 10.3024 10.3587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39530000 PRESSURE: 39530500 -167.458 -190.13 -97.4604 -190.13 7.8008 417.383 -97.4604 417.383 -348.197 GPRESSURE: 39530500 -175.739 30.0048 -269.036 -82.7659 28.4684 337.882 157.84 371.679 -276.544 PRESSAVG: 39530500 -31.124 -21.6314 -1.43993 -21.6314 -6.00098 13.0142 -1.43993 13.0142 -5.02616 GPRESSAVG: 39530500 -29.9103 -21.3534 -1.57804 -21.0958 -4.19064 14.8704 -2.18249 14.5913 -4.07368 TIMING: 39530500 CPU: 7772.6, 0.00928302/step Wall: 7772.6, 0.00928302/step, 26.9968 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39530500 1881.6523 10397.5477 6922.5623 79.9297 -81366.8036 516.6802 0.0000 0.0000 24354.8125 -37213.6190 309.5041 -61568.4315 -37029.7573 309.5880 -169.2848 -141.2715 349897.6801 -14.0504 -12.7249 LDB: ============= START OF LOAD BALANCING ============== 7775.06 LDB: ============== END OF LOAD BALANCING =============== 7775.06 LDB: =============== DONE WITH MIGRATION ================ 7775.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7775.44 LDB: Largest compute 3084 load 0.042518 is 12.9% of average load 0.330735 LDB: Average compute 0.011290 is 3.4% of average load 0.330735 LDB: TIME 7775.44 LOAD: AVG 0.330735 MAX 0.360639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7775.44 LOAD: AVG 0.330735 MAX 0.360639 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7775.45 LOAD: AVG 0.330735 MAX 0.348676 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7775.45 LDB: =============== DONE WITH MIGRATION ================ 7775.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 39531000 -0.461456 380.456 295.412 380.456 -49.3973 105.067 295.412 105.067 352.405 GPRESSURE: 39531000 -144.186 381.062 146.96 310.818 96.4683 120.003 474.358 340.629 388.553 PRESSAVG: 39531000 -7.39376 -19.8046 41.1824 -19.8046 -25.4896 42.8933 41.1824 42.8933 2.41072 GPRESSAVG: 39531000 -7.79272 -20.5156 39.9158 -21.1656 -24.2169 41.7665 41.6287 42.5645 2.72576 TIMING: 39531000 CPU: 7777.26, 0.00931823/step Wall: 7777.26, 0.00931824/step, 27.0979 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39531000 1860.5755 10355.3309 6976.8306 96.7467 -81446.6577 500.6674 0.0000 0.0000 24351.5637 -37304.9429 309.4628 -61656.5066 -37132.7607 309.3626 100.8488 113.6117 349675.2260 -10.1575 -9.7613 PRESSURE: 39531500 -187.048 -129.815 -68.6454 -129.815 67.1483 162.586 -68.6454 162.586 553.891 GPRESSURE: 39531500 -98.1442 38.6997 -29.6043 -35.324 178.477 62.7542 -149.896 248.118 371.511 PRESSAVG: 39531500 7.8764 -14.5244 -101.034 -14.5244 37.2405 60.1974 -101.034 60.1974 -11.4819 GPRESSAVG: 39531500 6.76259 -11.7213 -98.8667 -16.2262 38.0092 61.3405 -101.046 57.9979 -12.273 TIMING: 39531500 CPU: 7781.91, 0.00929351/step Wall: 7781.91, 0.00929351/step, 27.0248 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39531500 1887.8108 10436.2401 6914.9931 93.6398 -81635.2531 609.0107 0.0000 0.0000 24459.8218 -37233.7367 310.8386 -61693.5585 -37051.2676 309.2634 144.6639 150.6147 350310.2803 11.2117 10.8329 PRESSURE: 39532000 50.097 101.647 -383.875 101.647 0.268002 313.934 -383.875 313.934 43.3083 GPRESSURE: 39532000 -148.337 192.333 -320.116 -16.15 88.78 319.136 -532.866 314.69 162.345 PRESSAVG: 39532000 -6.11607 -78.0284 38.8432 -78.0284 -7.20603 66.9411 38.8432 66.9411 9.394 GPRESSAVG: 39532000 -6.44071 -80.2401 38.1232 -80.555 -7.62823 69.3412 40.0699 65.8915 9.73136 TIMING: 39532000 CPU: 7786.55, 0.00928548/step Wall: 7786.55, 0.00928548/step, 27.0001 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39532000 1867.7112 10316.0897 6854.1487 92.2697 -81404.0803 398.4470 0.0000 0.0000 24306.4476 -37568.9664 308.8895 -61875.4140 -37385.0097 308.5050 31.2244 34.2626 348952.6953 -1.3094 -1.4459 LDB: ============= START OF LOAD BALANCING ============== 7789.95 LDB: ============== END OF LOAD BALANCING =============== 7789.95 LDB: =============== DONE WITH MIGRATION ================ 7789.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7790.32 LDB: Largest compute 1404 load 0.043502 is 13.2% of average load 0.330774 LDB: Average compute 0.011274 is 3.4% of average load 0.330774 LDB: TIME 7790.33 LOAD: AVG 0.330774 MAX 0.365162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7790.33 LOAD: AVG 0.330774 MAX 0.365162 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7790.33 LOAD: AVG 0.330774 MAX 0.348739 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7790.33 LDB: =============== DONE WITH MIGRATION ================ 7790.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39532500 -188.699 122.165 -35.2079 122.165 -325.712 -30.7219 -35.2079 -30.7219 -29.8852 GPRESSURE: 39532500 -215.656 51.0206 -28.2728 149.884 -232.17 21.5981 95.8893 -132.579 -84.0801 PRESSAVG: 39532500 65.2354 -38.6147 -19.27 -38.6147 -32.8994 -9.91325 -19.27 -9.91325 41.6779 GPRESSAVG: 39532500 64.9333 -40.7938 -20.1006 -37.6421 -32.2757 -12.4557 -17.6555 -8.86995 42.3648 TIMING: 39532500 CPU: 7791.22, 0.00933558/step Wall: 7791.22, 0.00933558/step, 27.1445 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39532500 1890.0411 10464.0254 6928.1437 97.4494 -81430.4221 385.7486 0.0000 0.0000 24371.4955 -37293.5184 309.7161 -61665.0140 -37123.1234 309.5216 -181.4320 -177.3019 350043.6051 24.6713 25.0075 PRESSURE: 39533000 -911.695 242.141 45.3092 242.141 -22.8982 -209.726 45.3092 -209.726 9.17878 GPRESSURE: 39533000 -811.666 293.067 266.022 26.1975 -29.4359 -140.662 -31.3658 -87.4955 -35.5086 PRESSAVG: 39533000 -50.4721 -21.6121 12.3044 -21.6121 40.9954 50.1386 12.3044 50.1386 -8.65721 GPRESSAVG: 39533000 -50.9534 -22.8607 12.9257 -22.1564 41.157 51.417 10.1605 49.6126 -7.43493 TIMING: 39533000 CPU: 7795.89, 0.00934529/step Wall: 7795.89, 0.00934529/step, 27.1714 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39533000 1871.1063 10475.2063 6927.3793 93.1667 -81411.1741 461.9654 0.0000 0.0000 24289.8219 -37292.5282 308.6782 -61582.3501 -37117.4648 309.2408 -308.4716 -292.2036 350483.4913 -6.0446 -5.7438 PRESSURE: 39533500 1.41686 -80.4677 -239.806 -80.4677 150.86 54.857 -239.806 54.857 511.839 GPRESSURE: 39533500 -65.8867 -77.7696 -231.775 29.7903 176.105 45.7257 -69.2961 80.5582 610.934 PRESSAVG: 39533500 48.0618 -22.5603 3.02726 -22.5603 -10.7254 15.9028 3.02726 15.9028 -7.18771 GPRESSAVG: 39533500 48.7114 -23.2842 2.64333 -22.7728 -11.7362 15.418 5.35859 16.9856 -7.81691 TIMING: 39533500 CPU: 7800.54, 0.0093035/step Wall: 7800.54, 0.0093035/step, 27.0486 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39533500 1846.4757 10344.8979 6868.5919 87.8594 -81404.5964 661.7219 0.0000 0.0000 24522.2937 -37072.7559 311.6325 -61595.0496 -36906.0017 309.4273 221.3720 240.3839 350457.2218 10.0496 9.7194 LDB: ============= START OF LOAD BALANCING ============== 7804.87 LDB: ============== END OF LOAD BALANCING =============== 7804.87 LDB: =============== DONE WITH MIGRATION ================ 7804.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7805.24 LDB: Largest compute 3020 load 0.042711 is 13.0% of average load 0.328903 LDB: Average compute 0.011242 is 3.4% of average load 0.328903 LDB: TIME 7805.25 LOAD: AVG 0.328903 MAX 0.354472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7805.25 LOAD: AVG 0.328903 MAX 0.354472 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7805.25 LOAD: AVG 0.328903 MAX 0.346675 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7805.25 LDB: =============== DONE WITH MIGRATION ================ 7805.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 39534000 482.412 156.519 -211.917 156.519 31.2715 -402.558 -211.917 -402.558 -292.336 GPRESSURE: 39534000 478.724 164.845 -214.678 1.25827 -67.694 -304.921 -274.08 -436.135 -155.798 PRESSAVG: 39534000 -23.8767 -35.9683 -38.9104 -35.9683 -17.0127 20.5366 -38.9104 20.5366 19.6458 GPRESSAVG: 39534000 -21.3385 -34.9431 -37.9583 -36.477 -13.611 20.0495 -40.1042 20.8213 19.7791 TIMING: 39534000 CPU: 7805.21, 0.00934716/step Wall: 7805.21, 0.00934716/step, 27.1743 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39534000 1965.2795 10468.1063 6908.3170 92.4160 -81453.4941 622.9349 0.0000 0.0000 24393.5483 -37002.8920 309.9964 -61396.4403 -36836.6896 310.1597 73.7824 85.0773 351163.3609 -7.0812 -5.0568 PRESSURE: 39534500 -424.586 -63.7521 -287.765 -63.7521 -171.478 -359.253 -287.765 -359.253 -644.976 GPRESSURE: 39534500 -351.179 -40.4561 -232.226 43.7361 -271.532 -368.273 -281.36 -359.372 -545.434 PRESSAVG: 39534500 -27.8569 -16.7794 -16.2032 -16.7794 -18.97 29.4485 -16.2032 29.4485 -1.91225 GPRESSAVG: 39534500 -27.6375 -16.4174 -15.5813 -14.8199 -20.3686 27.501 -16.3423 30.6101 -1.71919 TIMING: 39534500 CPU: 7809.87, 0.00931742/step Wall: 7809.87, 0.00931742/step, 27.0865 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39534500 1893.1550 10301.7648 6901.4019 85.7910 -81216.8488 599.8903 0.0000 0.0000 24432.9368 -37001.9088 310.4969 -61434.8456 -36823.6638 310.2887 -413.6802 -389.3819 350864.5078 -16.2464 -16.5751 WRITING COORDINATES TO DCD FILE AT STEP 39535000 WRITING COORDINATES TO RESTART FILE AT STEP 39535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39535000 429.1 -400.036 180.042 -400.036 95.0858 110.937 180.042 110.937 -473.791 GPRESSURE: 39535000 322.909 -497.487 145.417 -419.375 186.055 -30.6468 166.692 244.54 -438.025 PRESSAVG: 39535000 -65.8523 -8.12102 13.0635 -8.12102 15.6837 8.69529 13.0635 8.69529 -12.9206 GPRESSAVG: 39535000 -67.0462 -7.44815 12.0343 -6.93805 17.9826 10.0097 11.6032 8.34534 -12.1289 TIMING: 39535000 CPU: 7814.53, 0.0093202/step Wall: 7814.53, 0.0093202/step, 27.0933 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39535000 1914.1848 10438.3611 6875.5990 87.1347 -81107.3533 444.7215 0.0000 0.0000 24289.0962 -37058.2559 308.6690 -61347.3521 -36877.7769 309.9714 16.7981 23.6462 351010.5513 -21.0297 -20.3975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39535000 LDB: ============= START OF LOAD BALANCING ============== 7819.78 LDB: ============== END OF LOAD BALANCING =============== 7819.78 LDB: =============== DONE WITH MIGRATION ================ 7819.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7820.15 LDB: Largest compute 1184 load 0.043032 is 13.0% of average load 0.329877 LDB: Average compute 0.011240 is 3.4% of average load 0.329877 LDB: TIME 7820.15 LOAD: AVG 0.329877 MAX 0.367155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7820.16 LOAD: AVG 0.329877 MAX 0.367155 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7820.16 LOAD: AVG 0.329877 MAX 0.347668 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7820.16 LDB: =============== DONE WITH MIGRATION ================ 7820.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 39535500 -153.988 -123.611 -159.651 -123.611 5.92703 -31.442 -159.651 -31.442 502.858 GPRESSURE: 39535500 -213.44 -205.253 -254.915 -80.3171 65.1545 -2.6129 30.2064 98.3805 531.325 PRESSAVG: 39535500 -48.6483 -46.9101 0.495569 -46.9101 37.0996 50.2612 0.495569 50.2612 -43.4773 GPRESSAVG: 39535500 -47.7383 -46.1669 -0.948435 -45.4554 36.8262 49.3062 1.21333 48.5694 -44.4097 TIMING: 39535500 CPU: 7819.18, 0.00929526/step Wall: 7819.18, 0.00929526/step, 27.0195 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39535500 1937.1367 10403.1434 6897.8473 77.7553 -80944.5026 504.1794 0.0000 0.0000 24221.1278 -36903.3127 307.8052 -61124.4405 -36733.8733 310.3205 118.2656 127.6799 351477.1476 -18.3420 -18.4406 PRESSURE: 39536000 -76.8659 -290.671 385.075 -290.671 -493.214 -317.584 385.075 -317.584 -409.559 GPRESSURE: 39536000 -216.485 -94.6151 412.813 -163.473 -453.014 -206.315 209.596 -279.941 -280.217 PRESSAVG: 39536000 -29.289 24.1503 -11.8872 24.1503 27.8622 2.64709 -11.8872 2.64709 10.1228 GPRESSAVG: 39536000 -28.9006 23.429 -14.3267 22.1316 28.7802 2.18624 -14.0649 -0.386815 10.0937 TIMING: 39536000 CPU: 7823.82, 0.00928717/step Wall: 7823.82, 0.00928717/step, 26.9947 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39536000 1887.7059 10602.4274 6926.2728 100.6693 -81389.0520 411.7300 0.0000 0.0000 24598.2989 -36861.9478 312.5984 -61460.2467 -36678.6533 310.6319 -326.5463 -316.5720 350372.5141 2.8987 3.3244 PRESSURE: 39536500 46.8455 166.909 286.601 166.909 501.055 -566.731 286.601 -566.731 -298.015 GPRESSURE: 39536500 219.749 129.747 172.297 178.771 435.361 -554.629 298.429 -375.752 -285.29 PRESSAVG: 39536500 70.2037 -41.7707 18.4345 -41.7707 -28.709 50.7478 18.4345 50.7478 20.405 GPRESSAVG: 39536500 72.3311 -38.7972 18.1966 -41.7292 -31.8012 51.2231 18.4014 52.4948 19.4871 TIMING: 39536500 CPU: 7828.46, 0.0092784/step Wall: 7828.46, 0.0092784/step, 26.9679 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39536500 1877.3809 10432.6480 6827.7530 93.4161 -81246.8699 493.0517 0.0000 0.0000 24422.5959 -37100.0242 310.3655 -61522.6201 -36922.1566 311.4026 83.2951 123.2733 349974.7878 20.6332 20.0057 LDB: ============= START OF LOAD BALANCING ============== 7834.63 LDB: ============== END OF LOAD BALANCING =============== 7834.63 LDB: =============== DONE WITH MIGRATION ================ 7834.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7835.01 LDB: Largest compute 1084 load 0.040105 is 12.1% of average load 0.330689 LDB: Average compute 0.011244 is 3.4% of average load 0.330689 LDB: TIME 7835.01 LOAD: AVG 0.330689 MAX 0.365294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7835.01 LOAD: AVG 0.330689 MAX 0.365294 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7835.01 LOAD: AVG 0.330689 MAX 0.348381 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7835.02 LDB: =============== DONE WITH MIGRATION ================ 7835.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 39537000 146.793 -166.18 27.3606 -166.18 -156.669 147.906 27.3606 147.906 -124.76 GPRESSURE: 39537000 59.0672 -148.422 89.6016 -3.49129 -114.18 19.8952 -176.578 87.3765 -41.0178 PRESSAVG: 39537000 14.7275 -18.7089 30.5112 -18.7089 -58.8415 5.3078 30.5112 5.3078 12.4084 GPRESSAVG: 39537000 14.1901 -17.2823 30.6315 -21.8227 -56.8256 6.08615 29.2857 4.59148 11.8105 TIMING: 39537000 CPU: 7833.12, 0.00930301/step Wall: 7833.12, 0.00930301/step, 27.0382 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39537000 1885.0739 10440.6210 6884.4302 96.8094 -81386.5303 596.3457 0.0000 0.0000 24621.1827 -36862.0674 312.8892 -61483.2501 -36681.7528 311.1219 -44.8788 -32.0436 350598.9063 -10.5686 -10.2750 PRESSURE: 39537500 63.8677 -25.8463 -235.628 -25.8463 26.013 184.562 -235.628 184.562 190.337 GPRESSURE: 39537500 35.6804 -270.127 -156.076 41.6045 27.2277 245.126 -157.043 85.9999 175.448 PRESSAVG: 39537500 0.814903 -45.4124 -24.116 -45.4124 -45.3184 77.6781 -24.116 77.6781 12.6801 GPRESSAVG: 39537500 -0.115246 -46.7192 -22.0591 -46.2529 -46.9163 78.4997 -23.1055 77.6856 11.8749 TIMING: 39537500 CPU: 7837.74, 0.00924689/step Wall: 7837.74, 0.00924689/step, 26.8738 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39537500 1938.9170 10340.2629 6888.7039 89.1964 -81263.5893 509.1805 0.0000 0.0000 24643.7417 -36853.5869 313.1759 -61497.3286 -36673.6692 311.9630 93.4060 79.4521 350117.7040 -10.6078 -11.7189 PRESSURE: 39538000 408.018 -42.6794 -89.541 -42.6794 -57.5615 136.685 -89.541 136.685 -109.947 GPRESSURE: 39538000 320.85 -19.21 -319.504 126.178 65.6331 117 -248.158 117.453 -23.8626 PRESSAVG: 39538000 68.5563 -61.8936 -23.0469 -61.8936 0.0195005 24.4479 -23.0469 24.4479 7.18757 GPRESSAVG: 39538000 67.4442 -63.5614 -22.9794 -62.3363 1.08662 23.4162 -23.8434 25.4088 7.46415 TIMING: 39538000 CPU: 7842.41, 0.00933675/step Wall: 7842.41, 0.00933675/step, 27.1336 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39538000 1847.9308 10218.5698 6867.7418 95.9076 -81390.5544 695.8950 0.0000 0.0000 24355.6850 -37308.8243 309.5152 -61664.5093 -37135.3706 310.4290 80.1698 120.8736 349630.1457 25.2544 25.3316 PRESSURE: 39538500 -240.424 158.674 74.446 158.674 203.937 -58.3783 74.446 -58.3783 -965.702 GPRESSURE: 39538500 -169.513 105.155 76.634 211.332 142.737 -111.931 -48.094 -187.25 -900.795 PRESSAVG: 39538500 6.88111 -31.9624 22.6638 -31.9624 -23.6215 -10.2477 22.6638 -10.2477 -4.35472 GPRESSAVG: 39538500 6.12227 -33.0179 23.4463 -28.5154 -23.0903 -12.8027 23.1677 -9.196 -4.61329 TIMING: 39538500 CPU: 7847.09, 0.00936252/step Wall: 7847.09, 0.00936252/step, 27.2072 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39538500 1925.6271 10458.1307 6866.8373 94.4804 -81510.1898 563.2047 0.0000 0.0000 24344.5528 -37257.3568 309.3737 -61601.9096 -37086.6262 308.8456 -334.0630 -309.1902 350265.5873 -7.0317 -7.1938 LDB: ============= START OF LOAD BALANCING ============== 7849.55 LDB: ============== END OF LOAD BALANCING =============== 7849.55 LDB: =============== DONE WITH MIGRATION ================ 7849.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7849.92 LDB: Largest compute 238 load 0.041180 is 12.5% of average load 0.330013 LDB: Average compute 0.011274 is 3.4% of average load 0.330013 LDB: TIME 7849.93 LOAD: AVG 0.330013 MAX 0.356281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7849.93 LOAD: AVG 0.330013 MAX 0.356281 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7849.93 LOAD: AVG 0.330013 MAX 0.347942 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7849.93 LDB: =============== DONE WITH MIGRATION ================ 7849.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 39539000 -58.2818 77.7138 64.1133 77.7138 154.208 55.8055 64.1133 55.8055 -109.637 GPRESSURE: 39539000 -41.8634 106.936 45.1405 49.72 31.8634 148.155 -91.4518 62.0884 -33.0614 PRESSAVG: 39539000 54.9446 -22.5645 -54.7101 -22.5645 -12.4639 -29.1302 -54.7101 -29.1302 -26.6096 GPRESSAVG: 39539000 54.4233 -22.5609 -56.6263 -23.6456 -13.5247 -28.8417 -54.6605 -29.5028 -24.8689 TIMING: 39539000 CPU: 7851.74, 0.00931126/step Wall: 7851.74, 0.00931126/step, 27.057 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39539000 1849.1238 10454.9546 6862.2587 94.9402 -81309.8199 566.3041 0.0000 0.0000 24494.7704 -36987.4682 311.2827 -61482.2385 -36806.1819 310.0838 -4.5703 -14.3538 348941.7451 5.2904 5.3432 PRESSURE: 39539500 -538.249 33.1946 -312.208 33.1946 73.3879 -97.1576 -312.208 -97.1576 -67.4551 GPRESSURE: 39539500 -481.191 151.127 -238.902 62.6053 119.952 -74.5603 -190.471 121.121 -102.146 PRESSAVG: 39539500 -21.6144 -48.7789 -16.77 -48.7789 -2.49875 11.7112 -16.77 11.7112 0.236124 GPRESSAVG: 39539500 -21.2395 -48.032 -18.4411 -47.839 -1.24509 13.1953 -14.6703 10.3815 -1.09821 TIMING: 39539500 CPU: 7856.37, 0.00925006/step Wall: 7856.37, 0.00925006/step, 26.8778 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39539500 1907.5160 10269.4099 6900.5234 76.7089 -81117.6164 421.4993 0.0000 0.0000 24534.1837 -37007.7752 311.7836 -61541.9588 -36829.0101 310.1604 -177.4388 -154.4616 349855.7516 -7.9590 -7.8609 WRITING COORDINATES TO DCD FILE AT STEP 39540000 WRITING COORDINATES TO RESTART FILE AT STEP 39540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39540000 -591.439 -52.5821 -118.128 -52.5821 -17.0139 462.963 -118.128 462.963 -126.65 GPRESSURE: 39540000 -533.032 -88.4878 -280.701 78.3735 -6.28908 373.901 134.505 343.242 -125.605 PRESSAVG: 39540000 52.4439 -67.6095 10.3458 -67.6095 -21.8912 -4.46365 10.3458 -4.46365 -9.3281 GPRESSAVG: 39540000 52.5684 -67.425 10.2132 -68.9752 -22.8027 -4.82927 7.67302 -5.79066 -7.4831 TIMING: 39540000 CPU: 7861.03, 0.00932441/step Wall: 7861.03, 0.00932441/step, 27.0926 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39540000 1898.1553 10389.9208 6842.0745 80.6593 -81233.6340 619.4078 0.0000 0.0000 24235.3622 -37168.0541 307.9861 -61403.4163 -36992.0250 309.6866 -245.0342 -221.6420 350311.7724 7.0749 7.4276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39540000 LDB: ============= START OF LOAD BALANCING ============== 7864.42 LDB: ============== END OF LOAD BALANCING =============== 7864.42 LDB: =============== DONE WITH MIGRATION ================ 7864.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7864.8 LDB: Largest compute 166 load 0.041408 is 12.5% of average load 0.330254 LDB: Average compute 0.011261 is 3.4% of average load 0.330254 LDB: TIME 7864.8 LOAD: AVG 0.330254 MAX 0.35447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7864.8 LOAD: AVG 0.330254 MAX 0.35447 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7864.8 LOAD: AVG 0.330254 MAX 0.348033 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7864.8 LDB: =============== DONE WITH MIGRATION ================ 7864.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 39540500 460.436 -102.883 -114.727 -102.883 94.8677 -167.452 -114.727 -167.452 -106.732 GPRESSURE: 39540500 496.25 117.233 -34.1729 -88.7523 -38.1176 -207.395 -90.3636 -246.02 45.2667 PRESSAVG: 39540500 -22.0586 -110.246 15.0545 -110.246 -26.5966 -1.53477 15.0545 -1.53477 -0.698828 GPRESSAVG: 39540500 -21.1934 -110.907 17.2119 -110.942 -26.4452 -2.52103 17.3372 -1.47983 -2.22167 TIMING: 39540500 CPU: 7865.7, 0.00933612/step Wall: 7865.7, 0.00933612/step, 27.1253 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39540500 1875.1383 10364.5253 6923.7324 107.7502 -81435.1813 558.7022 0.0000 0.0000 24398.5753 -37206.7576 310.0603 -61605.3329 -37038.0055 309.8225 149.5241 167.7996 348937.6446 -16.4513 -16.6201 PRESSURE: 39541000 -37.3516 -105.097 10.7188 -105.097 -221.428 -574.033 10.7188 -574.033 -35.4373 GPRESSURE: 39541000 70.1633 -68.0495 -29.2219 -215.23 -216.75 -420.122 109.802 -685.31 -142.081 PRESSAVG: 39541000 54.4159 -46.8026 5.55557 -46.8026 -52.0053 26.4038 5.55557 26.4038 3.23815 GPRESSAVG: 39541000 54.3253 -49.3248 5.72711 -47.6139 -52.5776 27.0653 5.91348 27.8382 3.95292 TIMING: 39541000 CPU: 7870.39, 0.00937815/step Wall: 7870.39, 0.00937815/step, 27.2461 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39541000 1889.3250 10475.1203 6879.4215 103.2574 -81529.2611 563.2220 0.0000 0.0000 24389.2594 -37229.6554 309.9419 -61618.9148 -37061.3031 309.6548 -98.0723 -96.2227 349522.7632 1.8829 1.9002 PRESSURE: 39541500 -172.228 -249.06 70.7244 -249.06 -574.957 -104.639 70.7244 -104.639 -496.731 GPRESSURE: 39541500 -243.973 -317.568 -75.4841 -121.198 -569.121 -93.3021 133.209 164.999 -418.027 PRESSAVG: 39541500 58.364 1.31765 -69.548 1.31765 -35.2931 -7.16122 -69.548 -7.16122 -17.2224 GPRESSAVG: 39541500 56.6385 0.754239 -68.721 1.50434 -34.6261 -5.55987 -69.5365 -8.38075 -15.6594 TIMING: 39541500 CPU: 7875.06, 0.00933717/step Wall: 7875.06, 0.00933717/step, 27.1258 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39541500 1949.4569 10397.8051 6940.6046 77.4024 -81293.1825 325.0645 0.0000 0.0000 24283.6744 -37319.1746 308.6001 -61602.8490 -37153.1183 308.2851 -414.6386 -410.3736 350832.7295 1.9495 2.1176 LDB: ============= START OF LOAD BALANCING ============== 7879.39 LDB: ============== END OF LOAD BALANCING =============== 7879.39 LDB: =============== DONE WITH MIGRATION ================ 7879.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7879.77 LDB: Largest compute 454 load 0.042740 is 12.9% of average load 0.330862 LDB: Average compute 0.011286 is 3.4% of average load 0.330862 LDB: TIME 7879.77 LOAD: AVG 0.330862 MAX 0.358458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7879.77 LOAD: AVG 0.330862 MAX 0.358458 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7879.78 LOAD: AVG 0.330862 MAX 0.348847 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7879.78 LDB: =============== DONE WITH MIGRATION ================ 7879.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 39542000 -319.037 33.7098 -61.0021 33.7098 226.579 84.7125 -61.0021 84.7125 139.603 GPRESSURE: 39542000 -162.868 145.348 98.7138 -14.211 218.11 64.4944 -42.1635 144.285 50.088 PRESSAVG: 39542000 11.1006 -64.6794 11.0266 -64.6794 -18.7254 -11.3854 11.0266 -11.3854 -24.0589 GPRESSAVG: 39542000 9.78683 -66.0367 11.0053 -66.2694 -17.9792 -10.3662 9.94917 -11.4975 -23.8546 TIMING: 39542000 CPU: 7879.75, 0.00938054/step Wall: 7879.75, 0.00938053/step, 27.2505 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39542000 1900.4368 10477.2839 6875.2166 92.4387 -81283.2237 496.2514 0.0000 0.0000 24535.8627 -36905.7337 311.8049 -61441.5963 -36725.4616 309.9838 15.7151 35.1101 350058.9324 -10.5612 -10.6823 PRESSURE: 39542500 111.108 -96.3172 -316.207 -96.3172 -330.073 -94.567 -316.207 -94.567 194.505 GPRESSURE: 39542500 48.1819 74.4302 -260.336 -93.714 -182.413 -136.835 -186.507 -136.176 186.991 PRESSAVG: 39542500 82.1454 3.29348 -64.2501 3.29348 -58.8093 66.1416 -64.2501 66.1416 15.8248 GPRESSAVG: 39542500 83.6715 1.83685 -66.394 1.16853 -57.9428 68.317 -62.4283 64.8782 14.2946 TIMING: 39542500 CPU: 7884.46, 0.00942722/step Wall: 7884.46, 0.00942723/step, 27.3848 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39542500 1881.4597 10419.3605 6867.5946 90.3320 -81441.9374 593.3540 0.0000 0.0000 24527.3584 -37062.4782 311.6969 -61589.8366 -36889.1019 310.8701 -8.1536 17.5863 349493.2085 13.0536 13.3411 PRESSURE: 39543000 -22.071 6.41964 153.737 6.41964 -103.557 42.1973 153.737 42.1973 -333.206 GPRESSURE: 39543000 29.603 -131.842 196.11 81.3523 -61.7266 85.9071 227.699 112.937 -320.925 PRESSAVG: 39543000 26.7931 25.8824 -53.4823 25.8824 -20.1905 42.179 -53.4823 42.179 -2.03645 GPRESSAVG: 39543000 26.1505 24.4128 -55.0078 26.6025 -19.1294 42.6066 -53.935 43.4854 -1.03632 TIMING: 39543000 CPU: 7889.16, 0.00939073/step Wall: 7889.16, 0.00939073/step, 27.2775 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39543000 1962.6562 10474.0960 6888.4320 95.4754 -81377.0644 670.0254 0.0000 0.0000 24365.6309 -36920.7484 309.6416 -61286.3793 -36734.2616 310.9035 -152.9448 -117.6828 348762.8198 1.5220 1.9949 LDB: ============= START OF LOAD BALANCING ============== 7894.41 LDB: ============== END OF LOAD BALANCING =============== 7894.41 LDB: =============== DONE WITH MIGRATION ================ 7894.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7894.79 LDB: Largest compute 1620 load 0.039932 is 12.1% of average load 0.329986 LDB: Average compute 0.011271 is 3.4% of average load 0.329986 LDB: TIME 7894.79 LOAD: AVG 0.329986 MAX 0.355126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7894.79 LOAD: AVG 0.329986 MAX 0.355126 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7894.79 LOAD: AVG 0.329986 MAX 0.347886 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7894.8 LDB: =============== DONE WITH MIGRATION ================ 7894.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39543500 105.841 -150.209 -48.916 -150.209 -946.894 -43.7115 -48.916 -43.7115 -598.505 GPRESSURE: 39543500 5.20104 -53.5604 -148.092 -241.092 -822.726 -1.29122 74.5872 128.927 -547.686 PRESSAVG: 39543500 4.17278 30.8579 36.199 30.8579 -35.1613 -25.4748 36.199 -25.4748 -2.57133 GPRESSAVG: 39543500 2.9186 28.6055 34.1414 31.4243 -35.6473 -27.2586 37.0343 -24.5465 -2.71239 TIMING: 39543500 CPU: 7893.83, 0.00935232/step Wall: 7893.83, 0.00935232/step, 27.1646 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39543500 1928.5141 10499.2176 6954.8206 104.2216 -81147.3431 241.9867 0.0000 0.0000 24500.0931 -36918.4894 311.3504 -61418.5825 -36744.3911 311.7291 -479.8529 -455.0701 349687.6987 -11.1866 -11.8137 PRESSURE: 39544000 -717.351 30.2601 -260.535 30.2601 -233.729 -349.66 -260.535 -349.66 -490.003 GPRESSURE: 39544000 -652.338 25.745 -234.537 -44.8422 -253.019 -320.907 -231.759 -138.448 -450.282 PRESSAVG: 39544000 16.4061 -33.0046 18.0965 -33.0046 -67.1468 1.40314 18.0965 1.40314 13.9902 GPRESSAVG: 39544000 17.9638 -30.7073 16.3919 -33.8607 -68.601 3.63961 18.1201 0.0836597 13.6684 TIMING: 39544000 CPU: 7898.5, 0.0093265/step Wall: 7898.5, 0.0093265/step, 27.0883 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39544000 1933.7284 10438.0400 6976.1830 105.9963 -81081.1169 353.0052 0.0000 0.0000 24431.6720 -36842.4920 310.4809 -61274.1639 -36673.6530 310.7334 -480.3608 -451.8797 350343.6665 -12.2501 -12.3229 PRESSURE: 39544500 -196.677 -30.3057 187.679 -30.3057 -262.163 15.6469 187.679 15.6469 -209.529 GPRESSURE: 39544500 -185.171 -37.8009 259.46 -96.9527 -323.825 2.46271 279.947 38.1784 -169.515 PRESSAVG: 39544500 32.3377 -11.2534 24.7333 -11.2534 -15.8291 50.2251 24.7333 50.2251 2.28936 GPRESSAVG: 39544500 32.7551 -9.81801 25.1274 -12.4093 -15.4165 50.6371 22.7481 49.6879 2.20697 TIMING: 39544500 CPU: 7903.18, 0.00937708/step Wall: 7903.18, 0.00937707/step, 27.2339 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39544500 1896.3830 10417.5405 6957.6126 84.3010 -81222.0180 426.7837 0.0000 0.0000 24471.0078 -36968.3895 310.9808 -61439.3972 -36780.5519 311.0527 -222.7893 -226.1702 349396.1432 6.2660 6.5152 LDB: ============= START OF LOAD BALANCING ============== 7909.39 LDB: ============== END OF LOAD BALANCING =============== 7909.39 LDB: =============== DONE WITH MIGRATION ================ 7909.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7909.77 LDB: Largest compute 454 load 0.041111 is 12.4% of average load 0.330223 LDB: Average compute 0.011259 is 3.4% of average load 0.330223 LDB: TIME 7909.77 LOAD: AVG 0.330223 MAX 0.355932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7909.78 LOAD: AVG 0.330223 MAX 0.355932 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7909.78 LOAD: AVG 0.330223 MAX 0.348048 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7909.78 LDB: =============== DONE WITH MIGRATION ================ 7909.78 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39545000 WRITING COORDINATES TO RESTART FILE AT STEP 39545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39545000 -451.805 -10.9198 9.68825 -10.9198 201.275 185.031 9.68825 185.031 142.801 GPRESSURE: 39545000 -366.582 -131.803 -104.241 -9.72455 178.665 317.711 132.027 201.887 168.079 PRESSAVG: 39545000 8.30257 -10.7686 8.91979 -10.7686 22.3778 56.8696 8.91979 56.8696 30.9375 GPRESSAVG: 39545000 7.28301 -9.71716 11.7545 -11.4754 22.1154 56.013 7.21888 57.1929 31.7699 TIMING: 39545000 CPU: 7907.91, 0.00944426/step Wall: 7907.91, 0.00944427/step, 27.4277 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39545000 1905.6916 10416.5128 6889.5937 98.6009 -81470.2822 665.3180 0.0000 0.0000 24398.5553 -37096.0098 310.0600 -61494.5651 -36914.2931 311.4033 -35.9100 -6.6126 350248.3300 20.5393 20.3895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39545000 PRESSURE: 39545500 -230.929 -49.7935 30.5827 -49.7935 -14.3902 322.219 30.5827 322.219 -188.024 GPRESSURE: 39545500 -240.506 36.4954 -91.5426 -160.294 20.1735 362.765 187.244 258.951 -124.92 PRESSAVG: 39545500 -9.33546 4.87886 -12.7856 4.87886 11.983 15.5957 -12.7856 15.5957 -13.2445 GPRESSAVG: 39545500 -9.2586 5.78325 -15.2427 5.55037 13.7728 16.0787 -11.8448 14.7885 -14.1301 TIMING: 39545500 CPU: 7912.58, 0.00934395/step Wall: 7912.58, 0.00934395/step, 27.1351 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39545500 1920.4282 10513.2332 6935.5866 85.4112 -81338.3045 651.3984 0.0000 0.0000 24407.6084 -36824.6385 310.1751 -61232.2469 -36642.2060 311.6144 -144.4475 -115.0841 353136.1303 -3.5323 -3.2053 PRESSURE: 39546000 -276.818 -117.902 -135.196 -117.902 -119.885 -119.965 -135.196 -119.965 -196.78 GPRESSURE: 39546000 -173.676 124.275 -271.968 -36.0477 -82.115 -118.838 9.52673 -78.2354 -251.173 PRESSAVG: 39546000 -24.1462 19.6693 48.1057 19.6693 48.4578 52.1679 48.1057 52.1679 -8.21979 GPRESSAVG: 39546000 -23.4915 19.0431 48.0021 20.9856 50.3734 51.6711 50.2639 51.4553 -6.57929 TIMING: 39546000 CPU: 7917.25, 0.00934451/step Wall: 7917.25, 0.00934451/step, 27.1354 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39546000 1944.9097 10524.6808 6948.8499 84.6549 -81528.9617 645.9262 0.0000 0.0000 24323.9180 -37056.0223 309.1115 -61379.9403 -36882.0539 310.6752 -197.8278 -168.9881 350815.0437 5.3639 6.7675 PRESSURE: 39546500 290.547 28.0519 -132.608 28.0519 40.2492 -315.699 -132.608 -315.699 -126.21 GPRESSURE: 39546500 281.292 126.582 -132.543 140.965 20.3814 -302.821 35.3756 -401.082 -7.68551 PRESSAVG: 39546500 -56.769 -28.4124 35.4065 -28.4124 38.0926 -21.3978 35.4065 -21.3978 9.48551 GPRESSAVG: 39546500 -56.0163 -29.2195 36.6395 -29.6067 40.7628 -22.2606 34.8018 -22.1756 8.72655 TIMING: 39546500 CPU: 7921.93, 0.0093565/step Wall: 7921.93, 0.0093565/step, 27.1689 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39546500 1927.7534 10519.3310 6886.2598 82.0346 -81607.9120 647.5707 0.0000 0.0000 24540.9675 -37003.9951 311.8698 -61544.9626 -36826.4502 310.1752 68.1953 97.9960 348615.4028 -3.0636 -2.1757 LDB: ============= START OF LOAD BALANCING ============== 7924.39 LDB: ============== END OF LOAD BALANCING =============== 7924.39 LDB: =============== DONE WITH MIGRATION ================ 7924.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7924.77 LDB: Largest compute 3320 load 0.042780 is 13.0% of average load 0.329272 LDB: Average compute 0.011279 is 3.4% of average load 0.329272 LDB: TIME 7924.77 LOAD: AVG 0.329272 MAX 0.362871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7924.78 LOAD: AVG 0.329272 MAX 0.362871 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7924.78 LOAD: AVG 0.329272 MAX 0.347165 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7924.78 LDB: =============== DONE WITH MIGRATION ================ 7924.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 39547000 4.77959 -122.159 -21.4045 -122.159 238.242 175.096 -21.4045 175.096 -201.181 GPRESSURE: 39547000 137.141 -111.319 17.9158 2.50334 121.392 48.8584 -92.9927 223.831 -131.507 PRESSAVG: 39547000 2.5242 22.8854 32.7682 22.8854 -4.73294 19.3362 32.7682 19.3362 4.45977 GPRESSAVG: 39547000 3.1433 25.1925 33.1732 21.3244 -4.43421 17.3098 33.1612 20.2482 3.52096 TIMING: 39547000 CPU: 7926.62, 0.00937185/step Wall: 7926.62, 0.00937185/step, 27.2122 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39547000 1890.3106 10398.2409 6856.5927 89.9751 -81271.2667 406.1814 0.0000 0.0000 24326.1910 -37303.7750 309.1404 -61629.9660 -37133.4062 309.5336 13.9469 42.3420 349378.3353 0.7503 0.7433 PRESSURE: 39547500 -107.484 109.434 6.82927 109.434 -363.31 -76.0536 6.82927 -76.0536 -190.824 GPRESSURE: 39547500 -115.67 99.3578 173.601 169.612 -353.248 -116.856 70.8092 -0.516552 -152.681 PRESSAVG: 39547500 91.0063 -21.4208 28.4394 -21.4208 -51.2705 52.0491 28.4394 52.0491 22.5371 GPRESSAVG: 39547500 89.881 -23.8387 28.3666 -20.7012 -53.9265 52.9501 28.1796 51.9783 23.0839 TIMING: 39547500 CPU: 7931.28, 0.00933895/step Wall: 7931.28, 0.00933895/step, 27.1154 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39547500 1949.0658 10396.2429 6984.8247 107.2431 -81243.3734 395.3363 0.0000 0.0000 24228.1383 -37182.5223 307.8943 -61410.6606 -37007.6501 309.4186 -220.5394 -207.1997 351603.0347 20.7576 19.6795 PRESSURE: 39548000 -428.357 -96.5758 -9.47741 -96.5758 435.93 85.3695 -9.47741 85.3695 -155.594 GPRESSURE: 39548000 -343.951 87.2665 -89.6299 -204.415 389.321 255.945 -73.2073 6.53608 -192.242 PRESSAVG: 39548000 17.6427 0.674688 -26.4627 0.674688 23.5782 17.7362 -26.4627 17.7362 7.13771 GPRESSAVG: 39548000 18.7345 0.862189 -26.2499 0.846741 23.6739 17.3798 -26.2703 16.7915 6.92494 TIMING: 39548000 CPU: 7935.94, 0.00931003/step Wall: 7935.94, 0.00931003/step, 27.0301 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39548000 1884.9940 10440.9433 6974.6833 95.3154 -80952.6903 409.5427 0.0000 0.0000 24513.9866 -36633.2250 311.5269 -61147.2116 -36456.8464 310.5850 -49.3403 -48.9571 350583.3107 16.1195 16.4444 LDB: ============= START OF LOAD BALANCING ============== 7939.34 LDB: ============== END OF LOAD BALANCING =============== 7939.34 LDB: =============== DONE WITH MIGRATION ================ 7939.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7939.71 LDB: Largest compute 1972 load 0.042126 is 12.8% of average load 0.329364 LDB: Average compute 0.011243 is 3.4% of average load 0.329364 LDB: TIME 7939.71 LOAD: AVG 0.329364 MAX 0.35527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7939.72 LOAD: AVG 0.329364 MAX 0.35527 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7939.72 LOAD: AVG 0.329364 MAX 0.347249 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7939.72 LDB: =============== DONE WITH MIGRATION ================ 7939.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 39548500 -344.179 -51.6226 201.292 -51.6226 -58.9113 -215.9 201.292 -215.9 96.6552 GPRESSURE: 39548500 -236.251 55.4212 82.9565 -40.779 -156.141 -322.99 40.701 -173.83 131.549 PRESSAVG: 39548500 -33.7534 -47.3387 -10.8063 -47.3387 63.0314 -42.7493 -10.8063 -42.7493 11.7094 GPRESSAVG: 39548500 -35.4134 -48.0931 -11.8095 -45.5567 62.6682 -43.7729 -12.4374 -43.8892 13.4203 TIMING: 39548500 CPU: 7940.61, 0.00933989/step Wall: 7940.61, 0.00933989/step, 27.1155 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39548500 1921.5143 10462.3790 6922.0536 90.3106 -81109.4275 546.6102 0.0000 0.0000 24516.9089 -36649.6509 311.5641 -61166.5598 -36476.2380 312.0961 -102.1451 -86.9475 351383.2161 13.6625 13.5584 PRESSURE: 39549000 -383.669 133.082 -75.3468 133.082 128.477 254.241 -75.3468 254.241 -122.724 GPRESSURE: 39549000 -379.696 208.428 -54.1458 132.631 262.286 239.684 -29.0331 185.381 -208.301 PRESSAVG: 39549000 18.9279 -60.9884 6.52477 -60.9884 -9.75038 -6.5953 6.52477 -6.5953 -8.98616 GPRESSAVG: 39549000 20.0424 -59.6052 10.0024 -60.7739 -11.3067 -6.54333 8.43843 -7.07243 -10.0194 TIMING: 39549000 CPU: 7945.27, 0.00932793/step Wall: 7945.27, 0.00932793/step, 27.0795 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39549000 1920.9652 10471.9265 6936.3920 86.8957 -81212.5285 640.2327 0.0000 0.0000 24357.8865 -36798.2299 309.5432 -61156.1164 -36615.6592 311.5582 -125.9719 -108.5702 351149.9003 0.0638 -0.4279 PRESSURE: 39549500 23.2022 -92.4967 -127.504 -92.4967 326.416 -508.552 -127.504 -508.552 40.3281 GPRESSURE: 39549500 25.0212 -61.5316 -133.936 -49.4492 204.779 -346.489 -240.383 -322.228 185.39 PRESSAVG: 39549500 17.1023 14.5403 -38.865 14.5403 41.1434 -51.0571 -38.865 -51.0571 -2.79699 GPRESSAVG: 39549500 17.3696 12.7064 -39.3042 14.6823 42.4637 -50.6148 -38.8574 -49.9169 -3.22007 TIMING: 39549500 CPU: 7949.95, 0.0093524/step Wall: 7949.95, 0.0093524/step, 27.1492 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39549500 1867.4473 10352.0274 6893.7051 98.4198 -81487.2454 567.0737 0.0000 0.0000 24486.9154 -37221.6567 311.1829 -61708.5721 -37036.8647 310.1633 129.9820 138.3967 349488.5384 18.4829 18.8711 LDB: ============= START OF LOAD BALANCING ============== 7954.29 LDB: ============== END OF LOAD BALANCING =============== 7954.29 LDB: =============== DONE WITH MIGRATION ================ 7954.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7954.67 LDB: Largest compute 3319 load 0.041569 is 12.6% of average load 0.330701 LDB: Average compute 0.011301 is 3.4% of average load 0.330701 LDB: TIME 7954.67 LOAD: AVG 0.330701 MAX 0.35779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7954.67 LOAD: AVG 0.330701 MAX 0.35779 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7954.67 LOAD: AVG 0.330701 MAX 0.348648 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7954.68 LDB: =============== DONE WITH MIGRATION ================ 7954.68 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39550000 WRITING COORDINATES TO RESTART FILE AT STEP 39550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39550000 458.558 106.498 -102.814 106.498 117.711 -89.8248 -102.814 -89.8248 311.723 GPRESSURE: 39550000 435.435 180.628 22.8423 208.767 64.9201 -155.03 -232.188 70.9952 411.647 PRESSAVG: 39550000 -4.50365 -7.99838 11.3111 -7.99838 -3.05133 -43.6589 11.3111 -43.6589 -20.5064 GPRESSAVG: 39550000 -4.74815 -8.49921 10.2867 -6.4006 -2.95053 -42.7745 11.2168 -44.4704 -19.5589 TIMING: 39550000 CPU: 7954.66, 0.00941219/step Wall: 7954.66, 0.00941219/step, 27.3215 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39550000 1845.0602 10347.7674 6906.1716 99.6246 -81790.9646 829.7224 0.0000 0.0000 24395.1758 -37367.4427 310.0171 -61762.6185 -37181.7938 309.2018 295.9973 304.0009 350277.0686 -9.3538 -9.0858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39550000 PRESSURE: 39550500 -78.4228 458.262 210.061 458.262 33.9182 -307.442 210.061 -307.442 -310.072 GPRESSURE: 39550500 -194.523 430.888 147.307 378.063 62.7113 -207.56 293.12 -282.146 -156.634 PRESSAVG: 39550500 35.3637 11.1539 52.1177 11.1539 -26.3815 -49.6137 52.1177 -49.6137 11.6567 GPRESSAVG: 39550500 34.5274 13.6344 50.8764 8.80009 -25.7427 -50.8179 51.5776 -50.0015 12.2966 TIMING: 39550500 CPU: 7959.43, 0.00953938/step Wall: 7959.43, 0.00953938/step, 27.6894 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39550500 1884.5242 10416.7733 6915.1339 102.5374 -81443.7826 510.1077 0.0000 0.0000 24573.2105 -37041.4956 312.2796 -61614.7062 -36868.1907 310.4134 -118.1922 -96.1485 349695.0941 6.8796 7.0271 PRESSURE: 39551000 127.038 -140.244 -14.3872 -140.244 -106.189 -58.5409 -14.3872 -58.5409 567.988 GPRESSURE: 39551000 160.333 -21.0712 -269.975 -58.1611 71.3525 27.2946 64.6878 -132.629 456.126 PRESSAVG: 39551000 41.4071 -28.6861 39.9286 -28.6861 -14.7017 -33.4952 39.9286 -33.4952 12.6775 GPRESSAVG: 39551000 41.8961 -31.6677 39.9095 -29.4957 -12.7123 -33.8004 39.9511 -34.698 12.4103 TIMING: 39551000 CPU: 7964.1, 0.00935638/step Wall: 7964.1, 0.00935638/step, 27.1569 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39551000 1952.4441 10451.6439 6918.1601 88.5417 -81538.6398 564.9984 0.0000 0.0000 24412.8292 -37150.0223 310.2414 -61562.8515 -36972.0586 310.2626 196.2790 229.2708 348658.5490 13.1276 13.8647 LDB: ============= START OF LOAD BALANCING ============== 7969.36 LDB: ============== END OF LOAD BALANCING =============== 7969.36 LDB: =============== DONE WITH MIGRATION ================ 7969.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7969.74 LDB: Largest compute 3083 load 0.041986 is 12.7% of average load 0.329756 LDB: Average compute 0.011280 is 3.4% of average load 0.329756 LDB: TIME 7969.74 LOAD: AVG 0.329756 MAX 0.363096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7969.74 LOAD: AVG 0.329756 MAX 0.363096 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7969.75 LOAD: AVG 0.329756 MAX 0.34769 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7969.75 LDB: =============== DONE WITH MIGRATION ================ 7969.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 39551500 284.668 1.51951 -168.522 1.51951 545.626 299.937 -168.522 299.937 132.99 GPRESSURE: 39551500 411.316 -96.5721 -165.476 12.8804 510.243 244.491 -143.487 78.6255 93.4522 PRESSAVG: 39551500 26.1829 18.2041 49.11 18.2041 -48.8167 -39.5198 49.11 -39.5198 17.3989 GPRESSAVG: 39551500 26.7916 18.9942 47.2141 16.2508 -49.616 -40.0032 48.2013 -38.7089 18.1784 TIMING: 39551500 CPU: 7968.78, 0.00935549/step Wall: 7968.78, 0.00935549/step, 27.153 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39551500 1939.3380 10474.6682 6872.4121 98.8818 -81607.4614 710.3664 0.0000 0.0000 24379.9967 -37131.7982 309.8242 -61511.7949 -36954.0996 309.6688 321.0946 338.3369 349535.8249 -1.7450 -1.5487 PRESSURE: 39552000 536.474 103.009 -47.0211 103.009 179.456 316.788 -47.0211 316.788 287.638 GPRESSURE: 39552000 415.736 -112.255 -31.8694 144.509 324.678 293.683 78.1132 398.924 341.667 PRESSAVG: 39552000 17.2528 54.2293 12.0676 54.2293 12.1312 -18.6722 12.0676 -18.6722 -20.4179 GPRESSAVG: 39552000 18.1292 55.2567 11.6441 53.4815 11.8135 -19.2621 12.8476 -17.8531 -21.3475 TIMING: 39552000 CPU: 7973.42, 0.0092748/step Wall: 7973.42, 0.0092748/step, 26.9175 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39552000 1853.1508 10448.7708 6868.9336 89.9260 -81346.8609 548.4735 0.0000 0.0000 24520.7829 -37016.8233 311.6133 -61537.6062 -36847.0739 310.7913 334.5227 360.6937 349741.0606 2.9887 2.8650 PRESSURE: 39552500 -140.435 109.423 408.095 109.423 453.7 -289.053 408.095 -289.053 -283.652 GPRESSURE: 39552500 11.2838 57.995 445.575 217.338 345.287 -263.47 468.719 -117.675 -241.506 PRESSAVG: 39552500 -62.7985 -2.57843 6.09555 -2.57843 7.44149 -49.9606 6.09555 -49.9606 -17.0507 GPRESSAVG: 39552500 -64.329 0.0161274 4.54862 -1.73406 8.05185 -49.3212 7.07993 -50.6217 -16.5202 TIMING: 39552500 CPU: 7978.07, 0.00931247/step Wall: 7978.07, 0.00931247/step, 27.0256 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39552500 1899.1100 10455.4212 6903.6314 88.7560 -81188.3550 474.7689 0.0000 0.0000 24500.1905 -36866.4770 311.3516 -61366.6675 -36694.4294 311.4134 9.8711 38.3547 349877.9206 -24.1359 -24.2658 LDB: ============= START OF LOAD BALANCING ============== 7984.29 LDB: ============== END OF LOAD BALANCING =============== 7984.3 LDB: =============== DONE WITH MIGRATION ================ 7984.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7984.67 LDB: Largest compute 3380 load 0.041785 is 12.6% of average load 0.331404 LDB: Average compute 0.011289 is 3.4% of average load 0.331404 LDB: TIME 7984.68 LOAD: AVG 0.331404 MAX 0.363363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7984.68 LOAD: AVG 0.331404 MAX 0.363363 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7984.68 LOAD: AVG 0.331404 MAX 0.349169 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7984.68 LDB: =============== DONE WITH MIGRATION ================ 7984.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 39553000 92.8292 163.66 -214.035 163.66 190.142 -8.23702 -214.035 -8.23702 -593.981 GPRESSURE: 39553000 285.649 119.663 -164.773 220.549 -30.3223 -179.661 -53.6572 -108.919 -503.946 PRESSAVG: 39553000 34.7332 40.7812 15.2552 40.7812 21.7534 22.0945 15.2552 22.0945 40.3306 GPRESSAVG: 39553000 32.7693 38.9321 16.2655 42.1423 21.7011 21.9987 15.2448 21.4174 40.706 TIMING: 39553000 CPU: 7982.78, 0.00941703/step Wall: 7982.78, 0.00941703/step, 27.3277 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39553000 1960.2164 10496.0051 6884.7386 90.1834 -81586.6305 643.4415 0.0000 0.0000 24508.9110 -37003.1345 311.4624 -61512.0455 -36825.8724 311.4724 -103.6701 -82.8730 348745.5538 32.2724 31.7255 PRESSURE: 39553500 -338.764 -313.739 91.88 -313.739 -690.985 331.403 91.88 331.403 -35.0858 GPRESSURE: 39553500 -206.654 -150.832 -177.165 -218.711 -717.028 335.324 30.7882 504.667 -103.02 PRESSAVG: 39553500 -13.2436 52.8196 -21.9271 52.8196 -13.8986 -20.3476 -21.9271 -20.3476 -12.7386 GPRESSAVG: 39553500 -10.3865 54.9276 -22.6539 50.1635 -13.6889 -20.9402 -23.8957 -18.3131 -14.1486 TIMING: 39553500 CPU: 7987.45, 0.00932581/step Wall: 7987.45, 0.00932581/step, 27.0617 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39553500 1860.1413 10462.0857 6871.2252 87.2629 -81209.1586 275.7843 0.0000 0.0000 24263.6352 -37389.0240 308.3454 -61652.6593 -37214.8802 309.7535 -354.9451 -342.2339 349566.6063 -13.2936 -12.7413 PRESSURE: 39554000 -317.189 -180.313 -314.366 -180.313 -627.034 172.289 -314.366 172.289 -329.961 GPRESSURE: 39554000 -188.408 -138.547 -332.106 -146.861 -580.1 88.1271 -449.495 251.525 -344.564 PRESSAVG: 39554000 63.7352 67.8278 -38.4458 67.8278 -76.4518 28.9512 -38.4458 28.9512 -19.9614 GPRESSAVG: 39554000 62.6616 67.7941 -39.3296 67.1116 -76.0786 27.8066 -38.5944 30.903 -19.2802 TIMING: 39554000 CPU: 7992.11, 0.00932545/step Wall: 7992.11, 0.00932545/step, 27.0593 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39554000 1959.9107 10452.2502 6928.4196 92.2075 -81380.6969 546.8224 0.0000 0.0000 24306.8479 -37094.2385 308.8946 -61401.0864 -36920.0687 309.5225 -424.7280 -371.0241 349829.9214 -10.8927 -10.8991 PRESSURE: 39554500 -247.131 -74.9507 155.704 -74.9507 37.3187 191.905 155.704 191.905 -390.785 GPRESSURE: 39554500 -260.81 -206.684 118.925 87.069 49.7228 13.5277 63.0807 206.104 -354.349 PRESSAVG: 39554500 -29.0635 52.0269 -23.3757 52.0269 1.61333 28.9119 -23.3757 28.9119 11.1246 GPRESSAVG: 39554500 -28.8623 50.7771 -24.3686 54.5341 0.661811 28.9267 -23.7814 29.2863 12.4925 TIMING: 39554500 CPU: 7996.77, 0.00932039/step Wall: 7996.77, 0.00932039/step, 27.0434 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39554500 1929.4333 10499.4791 6907.4256 95.7803 -81335.0637 388.3287 0.0000 0.0000 24481.5749 -37033.0418 311.1150 -61514.6167 -36857.9809 310.4644 -200.1993 -188.4787 350387.9973 -5.4419 -5.2360 LDB: ============= START OF LOAD BALANCING ============== 7999.23 LDB: ============== END OF LOAD BALANCING =============== 7999.23 LDB: =============== DONE WITH MIGRATION ================ 7999.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7999.6 LDB: Largest compute 1404 load 0.042299 is 12.8% of average load 0.329774 LDB: Average compute 0.011275 is 3.4% of average load 0.329774 LDB: TIME 7999.6 LOAD: AVG 0.329774 MAX 0.35549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 7999.61 LOAD: AVG 0.329774 MAX 0.35549 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 7999.61 LOAD: AVG 0.329774 MAX 0.347621 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 7999.61 LDB: =============== DONE WITH MIGRATION ================ 7999.61 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39555000 WRITING COORDINATES TO RESTART FILE AT STEP 39555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39555000 -627.679 126.008 -110.683 126.008 -674.683 -58.2851 -110.683 -58.2851 -169.081 GPRESSURE: 39555000 -492.939 52.0686 -194.515 102.484 -485.282 114.182 15.6228 77.9918 -413.045 PRESSAVG: 39555000 81.8535 41.914 -34.4372 41.914 -13.2153 2.56 -34.4372 2.56 6.50009 GPRESSAVG: 39555000 81.5859 43.7533 -33.4219 40.498 -11.639 0.886711 -35.577 5.736 6.65655 TIMING: 39555000 CPU: 8001.43, 0.00932535/step Wall: 8001.43, 0.00932535/step, 27.0565 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39555000 1929.8533 10318.8149 6936.9100 92.1794 -81281.3875 473.3480 0.0000 0.0000 24629.2433 -36901.0386 312.9916 -61530.2819 -36712.0363 311.4438 -490.4812 -463.7554 349745.5816 25.0461 25.5345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39555000 PRESSURE: 39555500 78.4053 -152.519 295.315 -152.519 272.149 81.1634 295.315 81.1634 329.794 GPRESSURE: 39555500 147.875 17.1516 372.238 -19.4377 435.184 17.8875 194.181 72.6354 219.162 PRESSAVG: 39555500 54.9551 -45.6939 -10.0054 -45.6939 -17.0472 7.72328 -10.0054 7.72328 50.5357 GPRESSAVG: 39555500 53.8783 -46.3985 -10.0311 -45.1706 -15.9872 8.26756 -10.2682 6.89764 49.1258 TIMING: 39555500 CPU: 8006.11, 0.00935689/step Wall: 8006.11, 0.00935689/step, 27.1467 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39555500 1873.5134 10435.9482 6910.3310 100.1213 -81384.7731 547.7165 0.0000 0.0000 24344.4049 -37172.7378 309.3719 -61517.1427 -36985.3935 312.2367 226.7828 267.4071 349223.2179 29.4812 29.0056 PRESSURE: 39556000 -640.285 115.367 -199.558 115.367 10.2281 184.815 -199.558 184.815 -531.934 GPRESSURE: 39556000 -531.247 -84.1784 -235.645 210.992 -31.6053 289.631 -397.321 186.482 -430.988 PRESSAVG: 39556000 4.28065 -71.5609 -42.7194 -71.5609 -42.5595 30.2665 -42.7194 30.2665 -19.5263 GPRESSAVG: 39556000 6.05497 -71.5943 -42.7442 -72.941 -43.081 30.1487 -39.2273 32.1244 -19.5852 TIMING: 39556000 CPU: 8010.76, 0.00929867/step Wall: 8010.76, 0.00929867/step, 26.9765 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39556000 1893.3609 10537.3812 6892.1177 83.4156 -81461.8292 460.6951 0.0000 0.0000 24384.7423 -37210.1164 309.8845 -61594.8588 -37030.9705 309.9196 -387.3300 -331.2799 351147.7058 -19.2684 -18.8704 LDB: ============= START OF LOAD BALANCING ============== 8014.15 LDB: ============== END OF LOAD BALANCING =============== 8014.15 LDB: =============== DONE WITH MIGRATION ================ 8014.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8014.53 LDB: Largest compute 3084 load 0.041212 is 12.4% of average load 0.331905 LDB: Average compute 0.011258 is 3.4% of average load 0.331905 LDB: TIME 8014.53 LOAD: AVG 0.331905 MAX 0.361304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8014.54 LOAD: AVG 0.331905 MAX 0.361304 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8014.54 LOAD: AVG 0.331905 MAX 0.349771 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8014.54 LDB: =============== DONE WITH MIGRATION ================ 8014.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 39556500 -294.314 144.979 102.966 144.979 50.9501 52.1601 102.966 52.1601 -587.241 GPRESSURE: 39556500 -341.11 74.1712 208.994 158.326 99.1167 -47.6633 25.2328 79.7361 -550.049 PRESSAVG: 39556500 -48.8799 52.5837 -23.7982 52.5837 34.8243 97.2217 -23.7982 97.2217 2.62431 GPRESSAVG: 39556500 -48.8716 53.26 -20.8448 53.2037 34.0171 97.3541 -24.2582 97.3545 2.30279 TIMING: 39556500 CPU: 8015.43, 0.00934059/step Wall: 8015.43, 0.00934059/step, 27.0968 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39556500 1906.2286 10509.5917 6979.0316 97.0092 -81218.8118 520.9726 0.0000 0.0000 24325.6115 -36880.3667 309.1330 -61205.9782 -36704.2037 310.3560 -276.8681 -264.0143 349298.9421 -3.8104 -4.1839 PRESSURE: 39557000 94.2128 -329.725 207.284 -329.725 -241.448 -230.879 207.284 -230.879 -47.1454 GPRESSURE: 39557000 121.209 -212.416 108.207 -189.893 -133.362 -284.111 45.1728 -128.171 -161.55 PRESSAVG: 39557000 -31.0833 32.4083 20.0559 32.4083 13.7604 15.0078 20.0559 15.0078 27.011 GPRESSAVG: 39557000 -29.6229 33.2279 21.3873 29.7155 12.498 16.4814 19.5659 12.0578 27.3607 TIMING: 39557000 CPU: 8020.09, 0.00931315/step Wall: 8020.09, 0.00931315/step, 27.0159 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39557000 1926.3376 10425.1118 6938.0035 74.8958 -81422.4441 635.6827 0.0000 0.0000 24302.1191 -37120.2937 308.8345 -61422.4127 -36950.0081 310.9494 -64.7934 -57.9014 349450.9524 3.2294 3.4119 PRESSURE: 39557500 300.727 -54.9854 -64.3114 -54.9854 -170.892 243.675 -64.3114 243.675 346.231 GPRESSURE: 39557500 318.918 45.0512 7.86049 -237.211 -91.0584 381.252 -189.107 269.527 325.367 PRESSAVG: 39557500 -31.0122 27.6289 12.2861 27.6289 3.48138 6.77232 12.2861 6.77232 -0.30237 GPRESSAVG: 39557500 -31.8637 27.2165 12.3332 28.2575 2.6499 6.80059 13.6896 7.33389 0.247081 TIMING: 39557500 CPU: 8024.73, 0.00928914/step Wall: 8024.73, 0.00928914/step, 26.9449 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39557500 1894.2367 10509.8742 6891.0328 75.8194 -81610.1781 548.0083 0.0000 0.0000 24581.4549 -37109.7519 312.3843 -61691.2068 -36925.6278 310.8176 158.6891 184.4091 348675.6676 -9.2777 -9.6556 LDB: ============= START OF LOAD BALANCING ============== 8029.06 LDB: ============== END OF LOAD BALANCING =============== 8029.06 LDB: =============== DONE WITH MIGRATION ================ 8029.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8029.44 LDB: Largest compute 1084 load 0.042502 is 12.8% of average load 0.330764 LDB: Average compute 0.011284 is 3.4% of average load 0.330764 LDB: TIME 8029.44 LOAD: AVG 0.330764 MAX 0.357116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8029.44 LOAD: AVG 0.330764 MAX 0.357116 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8029.44 LOAD: AVG 0.330764 MAX 0.348674 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8029.45 LDB: =============== DONE WITH MIGRATION ================ 8029.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 39558000 -251.765 -98.9985 -55.1632 -98.9985 340.343 -49.5993 -55.1632 -49.5993 -191.648 GPRESSURE: 39558000 -113.048 47.7092 -14.1272 -63.6961 170.392 -49.3064 77.2236 -91.2622 -115.358 PRESSAVG: 39558000 -17.9393 52.7464 31.5654 52.7464 -2.08753 -52.6369 31.5654 -52.6369 10.5896 GPRESSAVG: 39558000 -17.9103 53.6764 31.9083 51.7596 -2.17255 -53.6797 32.8892 -50.9321 10.1199 TIMING: 39558000 CPU: 8029.4, 0.0093473/step Wall: 8029.4, 0.0093473/step, 27.1124 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39558000 1898.8993 10557.0427 6875.1167 92.0510 -81575.7420 742.8697 0.0000 0.0000 24271.9587 -37137.8039 308.4512 -61409.7626 -36957.0360 310.9676 -34.3570 -19.3383 350192.7083 -3.1458 -3.3210 PRESSURE: 39558500 11.8413 -1.9284 72.0264 -1.9284 305.951 152.921 72.0264 152.921 -126.59 GPRESSURE: 39558500 8.60597 227.831 53.8644 201.989 397.327 135.307 232.144 139.142 -173.365 PRESSAVG: 39558500 -6.26544 -0.591427 -17.9362 -0.591427 1.45952 52.1934 -17.9362 52.1934 24.7577 GPRESSAVG: 39558500 -6.28443 -1.75069 -17.9276 1.04762 2.5505 52.19 -19.7335 52.8028 24.7572 TIMING: 39558500 CPU: 8034.05, 0.00928635/step Wall: 8034.05, 0.00928635/step, 26.9343 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39558500 1882.8922 10383.0025 6874.9348 87.3024 -81428.8712 688.6572 0.0000 0.0000 24297.8687 -37214.2134 308.7805 -61512.0821 -37039.6057 310.4006 63.7342 77.5225 350310.0532 6.6506 7.0078 PRESSURE: 39559000 -196.281 108.359 184.58 108.359 -174.169 44.9905 184.58 44.9905 2.22808 GPRESSURE: 39559000 -93.1812 151.918 246.318 222.361 -170.162 55.8807 -2.03171 44.7588 -51.337 PRESSAVG: 39559000 -21.5319 15.4035 52.3953 15.4035 41.0485 -31.6031 52.3953 -31.6031 8.24434 GPRESSAVG: 39559000 -20.6293 17.3306 52.2869 14.2548 40.0548 -31.7834 49.5433 -34.1874 8.10104 TIMING: 39559000 CPU: 8038.72, 0.00933996/step Wall: 8038.72, 0.00933996/step, 27.0885 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39559000 1913.4733 10426.8686 6840.7301 89.7769 -81436.9620 537.1597 0.0000 0.0000 24618.4492 -37010.5043 312.8545 -61628.9535 -36831.0124 310.0882 -122.7407 -104.8936 350244.4074 9.2537 9.1755 LDB: ============= START OF LOAD BALANCING ============== 8043.96 LDB: ============== END OF LOAD BALANCING =============== 8043.96 LDB: =============== DONE WITH MIGRATION ================ 8043.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8044.33 LDB: Largest compute 3020 load 0.040618 is 12.3% of average load 0.331036 LDB: Average compute 0.011301 is 3.4% of average load 0.331036 LDB: TIME 8044.34 LOAD: AVG 0.331036 MAX 0.354906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8044.34 LOAD: AVG 0.331036 MAX 0.354906 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8044.34 LOAD: AVG 0.331036 MAX 0.348991 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8044.34 LDB: =============== DONE WITH MIGRATION ================ 8044.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39559500 494.753 3.09036 -174.564 3.09036 649.977 69.3286 -174.564 69.3286 387.566 GPRESSURE: 39559500 493.728 138.267 -170.486 -15.3877 736.854 128.936 -78.6952 52.4596 372.678 PRESSAVG: 39559500 9.80646 17.3092 34.8502 17.3092 -24.9466 -71.8794 34.8502 -71.8794 -18.5079 GPRESSAVG: 39559500 11.1964 17.6959 33.8189 16.6957 -23.9489 -70.5759 33.978 -71.6202 -18.8258 TIMING: 39559500 CPU: 8043.38, 0.0093281/step Wall: 8043.38, 0.0093281/step, 27.0528 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39559500 1934.0761 10507.6516 6874.4384 90.9548 -81441.4081 682.7143 0.0000 0.0000 24142.7906 -37208.7823 306.8097 -61351.5729 -37040.7683 309.6768 510.7652 534.4202 348903.3438 -11.2160 -10.5261 WRITING COORDINATES TO DCD FILE AT STEP 39560000 WRITING COORDINATES TO RESTART FILE AT STEP 39560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39560000 301.424 275.784 -435.377 275.784 99.0836 -321.935 -435.377 -321.935 544.761 GPRESSURE: 39560000 177.385 256.946 -246.722 198.67 410.043 -125.312 -327.594 -419.044 408.825 PRESSAVG: 39560000 -12.8347 66.2039 24.3296 66.2039 -21.2012 -27.0745 24.3296 -27.0745 -5.23979 GPRESSAVG: 39560000 -12.6519 63.5889 25.3461 67.9658 -21.6855 -27.1445 24.8038 -28.3652 -6.34487 TIMING: 39560000 CPU: 8048.05, 0.00932655/step Wall: 8048.05, 0.00932655/step, 27.047 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39560000 1859.2426 10314.3428 6836.4706 102.2246 -81273.1243 678.5696 0.0000 0.0000 24407.9401 -37074.3341 310.1793 -61482.2742 -36885.0489 309.7632 315.0893 332.0841 350120.5301 -13.0919 -13.5608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39560000 PRESSURE: 39560500 -92.5913 -187.094 190.678 -187.094 -226.86 -61.3231 190.678 -61.3231 455.949 GPRESSURE: 39560500 -1.54478 -327.975 249.257 -85.7048 -145.401 -88.4897 277.953 -186.308 383.507 PRESSAVG: 39560500 -10.5443 45.728 7.3976 45.728 -16.7365 -48.3186 7.3976 -48.3186 25.3104 GPRESSAVG: 39560500 -10.0546 45.0393 6.82314 46.0907 -18.3576 -47.6276 7.64408 -48.5925 27.2791 TIMING: 39560500 CPU: 8052.7, 0.00931239/step Wall: 8052.7, 0.00931239/step, 27.0046 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39560500 1923.2710 10383.6968 6884.7929 86.7860 -81512.6709 625.1321 0.0000 0.0000 24423.8672 -37185.1250 310.3817 -61608.9922 -37016.1464 310.2225 45.4990 78.8539 349279.8587 -0.6568 -0.3777 LDB: ============= START OF LOAD BALANCING ============== 8058.88 LDB: ============== END OF LOAD BALANCING =============== 8058.88 LDB: =============== DONE WITH MIGRATION ================ 8058.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8059.25 LDB: Largest compute 1404 load 0.043618 is 13.2% of average load 0.330070 LDB: Average compute 0.011257 is 3.4% of average load 0.330070 LDB: TIME 8059.26 LOAD: AVG 0.33007 MAX 0.356093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8059.26 LOAD: AVG 0.33007 MAX 0.356093 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8059.26 LOAD: AVG 0.33007 MAX 0.347986 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8059.26 LDB: =============== DONE WITH MIGRATION ================ 8059.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 39561000 -426.549 -6.60076 107.827 -6.60076 159.373 155.085 107.827 155.085 392.303 GPRESSURE: 39561000 -247.008 34.9453 215.762 -13.7268 183.678 85.9824 -18.9646 6.15721 264.498 PRESSAVG: 39561000 1.49094 7.31441 18.1082 7.31441 7.36888 -8.73349 18.1082 -8.73349 -13.7796 GPRESSAVG: 39561000 1.29038 7.33959 17.8826 6.60426 9.25714 -7.79307 18.0312 -10.3015 -14.6996 TIMING: 39561000 CPU: 8057.36, 0.00931434/step Wall: 8057.36, 0.00931434/step, 27.009 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39561000 1835.4027 10373.1746 6882.6702 89.0335 -81817.9703 1088.7663 0.0000 0.0000 24665.8791 -36883.0440 313.4572 -61548.9231 -36692.0874 311.1427 41.7088 67.0560 351101.9589 -1.6399 -1.3840 PRESSURE: 39561500 185.405 325.015 184.304 325.015 389.491 32.8419 184.304 32.8419 506.48 GPRESSURE: 39561500 212.09 288.098 337.918 460.986 379.438 21.8239 70.963 263.291 496.44 PRESSAVG: 39561500 48.2914 8.63805 -28.984 8.63805 2.54631 6.01344 -28.984 6.01344 1.30114 GPRESSAVG: 39561500 49.0186 8.42252 -28.116 8.09507 2.55216 6.97778 -28.944 5.16032 1.24918 TIMING: 39561500 CPU: 8061.99, 0.00926836/step Wall: 8061.99, 0.00926836/step, 26.8744 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39561500 1872.0424 10395.8196 6850.2239 86.7887 -81454.3309 634.6634 0.0000 0.0000 24461.7116 -37153.0812 310.8626 -61614.7928 -36973.1835 310.7304 360.4589 362.6559 350464.2285 17.3796 17.6067 PRESSURE: 39562000 261.093 -90.99 -207.68 -90.99 185.781 172.728 -207.68 172.728 372.843 GPRESSURE: 39562000 206.211 -170.296 -177.738 170.158 340.217 91.2097 -307.827 288.961 334.249 PRESSAVG: 39562000 -1.44739 -22.5207 -1.78881 -22.5207 35.1859 4.5128 -1.78881 4.5128 12.9368 GPRESSAVG: 39562000 -1.02824 -23.1806 -0.982565 -21.1308 34.9985 3.7299 -3.19136 4.54368 13.0526 TIMING: 39562000 CPU: 8066.64, 0.0092954/step Wall: 8066.64, 0.0092954/step, 26.9515 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39562000 1873.9486 10408.1551 6884.0061 110.1389 -81463.3453 574.3362 0.0000 0.0000 24481.0363 -37131.7241 311.1082 -61612.7604 -36953.1368 310.2889 273.2393 293.5591 349356.8685 15.5585 15.6743 PRESSURE: 39562500 -339.042 -118.949 -80.1198 -118.949 -5.51887 39.0175 -80.1198 39.0175 -105.973 GPRESSURE: 39562500 -338.758 -48.8816 207.757 -197.895 100.453 52.4693 -38.0097 -47.3096 -136.678 PRESSAVG: 39562500 -3.62166 -9.91818 -29.4463 -9.91818 46.2808 57.2242 -29.4463 57.2242 -14.3334 GPRESSAVG: 39562500 -2.74587 -9.6112 -29.996 -9.88941 44.134 57.3439 -29.2063 58.3452 -12.5201 TIMING: 39562500 CPU: 8071.31, 0.00933526/step Wall: 8071.31, 0.00933526/step, 27.0658 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39562500 1951.9319 10482.5588 6890.9429 86.3337 -81606.1148 695.4270 0.0000 0.0000 24387.4197 -37111.5008 309.9185 -61498.9205 -36932.7194 311.0045 -150.1778 -124.9944 351188.8606 9.4419 9.6227 LDB: ============= START OF LOAD BALANCING ============== 8073.77 LDB: ============== END OF LOAD BALANCING =============== 8073.77 LDB: =============== DONE WITH MIGRATION ================ 8073.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8074.15 LDB: Largest compute 3084 load 0.043676 is 13.2% of average load 0.330548 LDB: Average compute 0.011236 is 3.4% of average load 0.330548 LDB: TIME 8074.15 LOAD: AVG 0.330548 MAX 0.355372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8074.16 LOAD: AVG 0.330548 MAX 0.355372 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8074.16 LOAD: AVG 0.330548 MAX 0.348507 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8074.16 LDB: =============== DONE WITH MIGRATION ================ 8074.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 39563000 355.818 -53.2293 221.288 -53.2293 616.094 -156.691 221.288 -156.691 -58.3844 GPRESSURE: 39563000 414.883 -86.1632 137.405 -218.387 559.91 -271.729 140.417 -89.3974 -49.3987 PRESSAVG: 39563000 8.51694 -28.0641 8.6979 -28.0641 7.10255 30.4978 8.6979 30.4978 -16.2333 GPRESSAVG: 39563000 8.50182 -28.9145 9.00248 -28.1887 8.46988 31.8977 8.09495 30.4415 -16.8951 TIMING: 39563000 CPU: 8075.99, 0.00935966/step Wall: 8075.99, 0.00935966/step, 27.1352 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39563000 1861.6705 10560.9707 6907.9196 81.7362 -81640.0141 552.5208 0.0000 0.0000 24544.4572 -37130.7391 311.9142 -61675.1963 -36960.7669 310.4693 304.5093 308.4648 349476.4033 -0.2046 0.0255 PRESSURE: 39563500 294.536 -290.285 -158.273 -290.285 323.529 322.376 -158.273 322.376 487.004 GPRESSURE: 39563500 289.26 -174.298 -200.923 -270.021 368.402 231.918 -159.514 207.734 491.858 PRESSAVG: 39563500 -19.9487 -44.1279 -18.9978 -44.1279 16.74 -3.88607 -18.9978 -3.88607 19.5179 GPRESSAVG: 39563500 -18.7166 -45.6331 -18.8206 -42.8115 16.9577 -5.92737 -19.6898 -5.99104 20.5411 TIMING: 39563500 CPU: 8080.67, 0.00936141/step Wall: 8080.67, 0.00936141/step, 27.139 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39563500 1869.0815 10456.5924 6861.7654 96.9647 -81439.6067 675.2360 0.0000 0.0000 24371.3914 -37108.5752 309.7148 -61479.9666 -36931.4300 309.6916 368.3560 383.1735 350514.4357 5.4364 6.2607 PRESSURE: 39564000 277.544 87.0371 -19.5528 87.0371 44.6511 -39.9845 -19.5528 -39.9845 318.707 GPRESSURE: 39564000 275.287 154.92 -235.045 33.5818 178.931 15.3177 1.41358 -35.7871 188.237 PRESSAVG: 39564000 -42.3023 -15.7801 10.8988 -15.7801 41.0804 1.70691 10.8988 1.70691 -8.41108 GPRESSAVG: 39564000 -40.5582 -14.9311 10.2938 -15.1232 42.0829 1.419 10.9621 4.08425 -7.76639 TIMING: 39564000 CPU: 8085.35, 0.0093598/step Wall: 8085.35, 0.0093598/step, 27.133 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39564000 1870.3230 10359.8476 6874.8457 81.5831 -81301.4375 513.4570 0.0000 0.0000 24432.5162 -37168.8648 310.4916 -61601.3810 -36992.9606 309.9626 213.6342 214.1518 350681.3457 -3.2110 -2.0806 LDB: ============= START OF LOAD BALANCING ============== 8088.77 LDB: ============== END OF LOAD BALANCING =============== 8088.77 LDB: =============== DONE WITH MIGRATION ================ 8088.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8089.15 LDB: Largest compute 3084 load 0.040480 is 12.2% of average load 0.332370 LDB: Average compute 0.011309 is 3.4% of average load 0.332370 LDB: TIME 8089.15 LOAD: AVG 0.33237 MAX 0.359657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8089.16 LOAD: AVG 0.33237 MAX 0.359657 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8089.16 LOAD: AVG 0.33237 MAX 0.350382 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8089.16 LDB: =============== DONE WITH MIGRATION ================ 8089.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 39564500 -182.254 143.22 335.22 143.22 -42.8637 96.1499 335.22 96.1499 -122.643 GPRESSURE: 39564500 -200.932 -5.44756 321.1 231.961 -47.9904 100.428 439.976 -8.19412 -21.7672 PRESSAVG: 39564500 40.4632 0.0432974 23.4147 0.0432974 36.1534 -21.2076 23.4147 -21.2076 -15.3712 GPRESSAVG: 39564500 38.0438 -0.583174 23.7109 -1.01161 34.2726 -20.4134 23.0387 -25.8616 -13.6505 TIMING: 39564500 CPU: 8090.06, 0.00941603/step Wall: 8090.06, 0.00941603/step, 27.2947 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39564500 1872.9641 10398.5897 6830.0695 85.9238 -81286.6024 466.7795 0.0000 0.0000 24480.7426 -37151.5334 311.1045 -61632.2760 -36967.1659 309.6639 -115.9205 -90.2300 349718.3226 20.4151 19.5553 WRITING COORDINATES TO DCD FILE AT STEP 39565000 WRITING COORDINATES TO RESTART FILE AT STEP 39565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39565000 -203.61 -178.935 155.626 -178.935 -32.6608 -107.946 155.626 -107.946 55.5384 GPRESSURE: 39565000 -93.6705 -209.519 227.576 -309.388 -124.507 -183.09 128.924 -64.1746 3.43236 PRESSAVG: 39565000 38.396 -20.6243 -0.994917 -20.6243 10.7659 22.6163 -0.994917 22.6163 3.25753 GPRESSAVG: 39565000 39.5197 -22.2145 -1.62234 -19.7317 11.7602 21.5393 -0.312132 23.4578 3.189 TIMING: 39565000 CPU: 8094.75, 0.00937821/step Wall: 8094.75, 0.00937821/step, 27.1838 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39565000 1939.1078 10464.1352 6893.3676 89.4405 -81541.3851 728.1621 0.0000 0.0000 24325.0865 -37102.0852 309.1264 -61427.1717 -36930.7480 310.5578 -60.2442 -71.5816 349362.3953 17.4732 18.1563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39565000 PRESSURE: 39565500 146.371 -27.4014 163.201 -27.4014 -510.626 -191.495 163.201 -191.495 -352.767 GPRESSURE: 39565500 124.973 251.125 242.411 -71.9065 -496.244 150.896 26.116 -174.15 -250.746 PRESSAVG: 39565500 -13.1514 -80.9681 34.6193 -80.9681 69.8574 -21.552 34.6193 -21.552 -22.1029 GPRESSAVG: 39565500 -14.5711 -80.7677 35.9018 -79.4268 71.9666 -20.8152 33.6914 -21.6174 -21.8538 TIMING: 39565500 CPU: 8099.42, 0.009345/step Wall: 8099.42, 0.009345/step, 27.0862 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39565500 1913.6926 10365.0278 6874.3710 100.0867 -81166.6920 366.0010 0.0000 0.0000 24508.5679 -37038.9451 311.4581 -61547.5130 -36839.7500 311.4168 -239.0071 -207.3392 349696.5018 11.5344 11.8472 LDB: ============= START OF LOAD BALANCING ============== 8103.75 LDB: ============== END OF LOAD BALANCING =============== 8103.75 LDB: =============== DONE WITH MIGRATION ================ 8103.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8104.13 LDB: Largest compute 3319 load 0.040137 is 12.2% of average load 0.329601 LDB: Average compute 0.011272 is 3.4% of average load 0.329601 LDB: TIME 8104.13 LOAD: AVG 0.329601 MAX 0.355075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8104.13 LOAD: AVG 0.329601 MAX 0.355075 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8104.13 LOAD: AVG 0.329601 MAX 0.347399 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8104.14 LDB: =============== DONE WITH MIGRATION ================ 8104.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 39566000 -399.054 143.306 -222.568 143.306 -139.513 -61.172 -222.568 -61.172 -116.135 GPRESSURE: 39566000 -335.308 60.1367 -8.44999 182.167 -104.269 -94.9679 -300.422 -58.5951 -115.735 PRESSAVG: 39566000 83.4771 -22.3318 -4.56328 -22.3318 -10.0301 -5.92196 -4.56328 -5.92196 -17.9878 GPRESSAVG: 39566000 82.7313 -21.2844 -5.22782 -24.2969 -10.9851 -5.69473 -4.13504 -6.09021 -18.1652 TIMING: 39566000 CPU: 8104.09, 0.00935042/step Wall: 8104.09, 0.00935042/step, 27.1006 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39566000 1894.7932 10404.4444 6843.2023 87.9177 -81641.6751 650.0418 0.0000 0.0000 24502.0126 -37259.2631 311.3748 -61761.2757 -37083.3821 310.4495 -218.2339 -185.1041 350308.2055 18.4864 17.8603 PRESSURE: 39566500 183.04 -217.91 377.702 -217.91 -342.004 217.903 377.702 217.903 -396.093 GPRESSURE: 39566500 184.163 -130.877 305.107 -276.74 -335.363 269.026 334.889 73.4937 -298.588 PRESSAVG: 39566500 -31.297 -54.5631 32.8031 -54.5631 -10.7613 18.9052 32.8031 18.9052 19.998 GPRESSAVG: 39566500 -30.4169 -53.5142 34.0866 -54.1491 -10.5137 16.9327 33.0191 22.0814 20.8754 TIMING: 39566500 CPU: 8108.75, 0.00930694/step Wall: 8108.75, 0.00930694/step, 26.9733 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39566500 1937.4005 10412.6548 6785.0222 85.2372 -81335.5426 637.7576 0.0000 0.0000 24225.9632 -37251.5072 307.8667 -61477.4704 -37072.0368 310.4725 -185.0187 -149.9292 350514.1924 -7.3534 -6.6851 PRESSURE: 39567000 -3.05681 -301.619 197.853 -301.619 152.227 403.703 197.853 403.703 -274.843 GPRESSURE: 39567000 -120.639 -199.32 28.5419 -298.138 322.736 389.466 -12.4396 206.025 -313.037 PRESSAVG: 39567000 -12.3077 -51.5253 -19.3377 -51.5253 -47.2811 3.14164 -19.3377 3.14164 9.32641 GPRESSAVG: 39567000 -11.8428 -51.6894 -18.4493 -53.2132 -48.384 3.11976 -18.4381 1.98266 10.693 TIMING: 39567000 CPU: 8113.41, 0.00932247/step Wall: 8113.41, 0.00932247/step, 27.017 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39567000 1904.2693 10484.0036 6840.1101 91.0377 -81346.5519 382.1447 0.0000 0.0000 24631.4827 -37013.5037 313.0201 -61644.9864 -36842.4050 310.1985 -41.8909 -36.9796 349692.1717 -16.7541 -16.5113 LDB: ============= START OF LOAD BALANCING ============== 8118.66 LDB: ============== END OF LOAD BALANCING =============== 8118.66 LDB: =============== DONE WITH MIGRATION ================ 8118.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8119.03 LDB: Largest compute 454 load 0.041750 is 12.7% of average load 0.329642 LDB: Average compute 0.011255 is 3.4% of average load 0.329642 LDB: TIME 8119.04 LOAD: AVG 0.329642 MAX 0.355111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8119.04 LOAD: AVG 0.329642 MAX 0.355111 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8119.04 LOAD: AVG 0.329642 MAX 0.34756 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8119.04 LDB: =============== DONE WITH MIGRATION ================ 8119.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 39567500 -273.789 -46.8014 -90.2599 -46.8014 -407.079 100.27 -90.2599 100.27 33.8192 GPRESSURE: 39567500 -251.258 -134.592 -168.132 -241.269 -426.573 96.2426 132.798 47.0046 25.5399 PRESSAVG: 39567500 8.33169 -60.9957 24.7388 -60.9957 19.6924 -27.7285 24.7388 -27.7285 -16.5293 GPRESSAVG: 39567500 9.42816 -60.6444 23.7471 -60.4679 18.975 -26.7355 26.729 -26.6838 -16.9184 TIMING: 39567500 CPU: 8118.07, 0.00933263/step Wall: 8118.07, 0.00933263/step, 27.0452 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39567500 1910.2451 10424.4536 6889.7308 98.1226 -81366.4444 498.7942 0.0000 0.0000 24549.9746 -36995.1234 311.9843 -61545.0980 -36819.4820 309.7279 -215.6828 -217.4306 350697.5331 3.8316 3.8283 PRESSURE: 39568000 -193.254 -116.089 -13.1835 -116.089 -91.5005 42.2246 -13.1835 42.2246 -138.029 GPRESSURE: 39568000 -236.977 84.3288 219.412 -83.8763 32.3158 135.82 -306.405 203.31 -146.191 PRESSAVG: 39568000 -0.581832 -52.6607 -4.88193 -52.6607 44.7223 29.8976 -4.88193 29.8976 -19.4559 GPRESSAVG: 39568000 -1.75983 -56.055 -4.99034 -53.0778 44.9056 29.8439 -5.68809 30.2455 -19.2586 TIMING: 39568000 CPU: 8122.72, 0.00928559/step Wall: 8122.72, 0.00928559/step, 26.9076 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39568000 1890.9293 10479.2121 6847.9409 84.3449 -81129.0065 449.8101 0.0000 0.0000 24471.0169 -36905.7523 310.9809 -61376.7693 -36724.6187 310.7964 -140.9281 -116.9509 350385.6978 8.2282 7.9624 PRESSURE: 39568500 -368.808 -125.497 -263.08 -125.497 70.07 177.497 -263.08 177.497 96.562 GPRESSURE: 39568500 -121.154 92.9324 -283.34 73.7804 -132.153 174.409 -234.26 162.238 49.8731 PRESSAVG: 39568500 16.5483 -24.8509 35.601 -24.8509 -3.96152 13.4354 35.601 13.4354 -1.31515 GPRESSAVG: 39568500 16.4644 -26.2111 34.195 -26.6958 -3.96912 13.5884 37.1552 13.4569 -1.58563 TIMING: 39568500 CPU: 8127.38, 0.00933045/step Wall: 8127.38, 0.00933045/step, 27.0363 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39568500 1929.7112 10397.8677 6852.1939 78.4632 -81297.0955 458.4566 0.0000 0.0000 24478.6944 -37101.7084 311.0784 -61580.4028 -36921.9177 310.7037 -67.3921 -67.8113 349892.1326 3.7572 3.6365 LDB: ============= START OF LOAD BALANCING ============== 8133.6 LDB: ============== END OF LOAD BALANCING =============== 8133.6 LDB: =============== DONE WITH MIGRATION ================ 8133.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8133.98 LDB: Largest compute 454 load 0.041535 is 12.6% of average load 0.330474 LDB: Average compute 0.011263 is 3.4% of average load 0.330474 LDB: TIME 8133.99 LOAD: AVG 0.330474 MAX 0.364099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8133.99 LOAD: AVG 0.330474 MAX 0.364099 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8133.99 LOAD: AVG 0.330474 MAX 0.348288 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8133.99 LDB: =============== DONE WITH MIGRATION ================ 8134 Info: useSync: 1 useProxySync: 0 PRESSURE: 39569000 -12.9017 -298.474 345.416 -298.474 -135.769 514.406 345.416 514.406 111.372 GPRESSURE: 39569000 -36.3411 -350.258 522.424 -159.553 -4.80864 461.713 455.071 383.891 54.0535 PRESSAVG: 39569000 24.2084 -27.5831 45.3566 -27.5831 -30.3102 18.7327 45.3566 18.7327 -4.81902 GPRESSAVG: 39569000 24.4979 -30.4433 45.0628 -28.9375 -31.7206 17.8474 43.637 18.1924 -6.03266 TIMING: 39569000 CPU: 8132.09, 0.00941808/step Wall: 8132.09, 0.00941808/step, 27.2889 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39569000 1919.8867 10423.5777 6897.0645 86.6873 -81390.2576 572.3007 0.0000 0.0000 24216.8219 -37273.9186 307.7505 -61490.7406 -37095.3244 309.3869 -12.4329 4.3012 350369.7614 -3.6403 -4.4185 PRESSURE: 39569500 438.22 42.1903 -206.034 42.1903 485.387 -432.649 -206.034 -432.649 -143.399 GPRESSURE: 39569500 382.608 38.6281 -132.478 157.527 476.14 -461.047 -37.8035 -218.115 -91.3811 PRESSAVG: 39569500 17.344 -49.3237 37.048 -49.3237 -32.3558 34.2537 37.048 34.2537 -8.32683 GPRESSAVG: 39569500 16.5122 -48.595 35.4724 -48.7055 -31.204 34.6023 35.5413 34.3456 -8.73148 TIMING: 39569500 CPU: 8136.75, 0.00931231/step Wall: 8136.75, 0.00931231/step, 26.9811 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39569500 1914.6382 10337.8054 6863.2841 85.7656 -81399.0062 669.7437 0.0000 0.0000 24540.3757 -36987.3935 311.8623 -61527.7693 -36810.8385 310.3810 260.0692 255.7889 350290.8182 -7.7796 -7.8078 WRITING COORDINATES TO DCD FILE AT STEP 39570000 WRITING COORDINATES TO RESTART FILE AT STEP 39570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39570000 -87.2181 177.092 -39.6257 177.092 186.515 42.8539 -39.6257 42.8539 673.389 GPRESSURE: 39570000 75.9464 105.657 -8.64207 116.271 183.316 -107.331 -137.461 126.72 559.948 PRESSAVG: 39570000 -21.0613 -18.4186 50.6675 -18.4186 25.6315 -7.54832 50.6675 -7.54832 -8.1575 GPRESSAVG: 39570000 -20.6087 -17.3254 50.689 -22.6437 25.0612 -5.88408 48.8173 -7.93228 -8.63652 TIMING: 39570000 CPU: 8141.37, 0.00925128/step Wall: 8141.37, 0.00925128/step, 26.803 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39570000 1924.8828 10432.0288 6880.7677 100.1339 -81495.9554 619.7588 0.0000 0.0000 24087.1608 -37451.2225 306.1028 -61538.3833 -37272.4773 309.8946 257.5620 273.0701 350421.0588 -1.1958 -1.3947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39570000 PRESSURE: 39570500 -281.074 170.793 49.4742 170.793 -314.504 105.968 49.4742 105.968 -95.1424 GPRESSURE: 39570500 -200.642 -11.5229 77.7258 81.3466 -291.036 112.947 -197.596 163.07 -163.115 PRESSAVG: 39570500 -28.4679 -8.03672 -29.2804 -8.03672 47.0033 11.7104 -29.2804 11.7104 -21.5602 GPRESSAVG: 39570500 -30.7045 -7.26197 -30.4704 -6.61576 47.8766 12.5648 -30.1588 10.093 -20.9931 TIMING: 39570500 CPU: 8146.02, 0.0092877/step Wall: 8146.02, 0.00928771/step, 26.9073 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39570500 1915.1976 10422.0821 6935.8394 95.9317 -81480.2697 602.5141 0.0000 0.0000 24391.3463 -37117.3585 309.9684 -61508.7048 -36947.8818 309.2562 -230.2402 -218.2647 350023.2940 -1.0083 -1.2736 LDB: ============= START OF LOAD BALANCING ============== 8148.48 LDB: ============== END OF LOAD BALANCING =============== 8148.48 LDB: =============== DONE WITH MIGRATION ================ 8148.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8148.85 LDB: Largest compute 3083 load 0.041654 is 12.6% of average load 0.330406 LDB: Average compute 0.011280 is 3.4% of average load 0.330406 LDB: TIME 8148.85 LOAD: AVG 0.330406 MAX 0.356133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8148.86 LOAD: AVG 0.330406 MAX 0.356133 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8148.86 LOAD: AVG 0.330406 MAX 0.348286 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8148.86 LDB: =============== DONE WITH MIGRATION ================ 8148.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 39571000 -537.194 -30.8236 158.974 -30.8236 -307.609 82.6961 158.974 82.6961 -60.8817 GPRESSURE: 39571000 -597.422 -16.2203 163.319 53.4247 -198.494 79.3087 14.7545 -15.8065 -43.9995 PRESSAVG: 39571000 -12.0709 -55.0284 60.7781 -55.0284 -19.53 -24.2091 60.7781 -24.2091 -0.822711 GPRESSAVG: 39571000 -11.0124 -57.4372 61.2151 -54.6025 -18.7798 -23.6791 59.5099 -22.1894 -3.30018 TIMING: 39571000 CPU: 8150.7, 0.00936901/step Wall: 8150.7, 0.00936901/step, 27.1415 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39571000 1940.2552 10539.1802 6857.9747 86.8136 -81094.0771 441.1425 0.0000 0.0000 24421.2350 -36807.4759 310.3482 -61228.7110 -36627.3595 311.0411 -301.8949 -279.9718 349970.2582 -10.8079 -11.0308 PRESSURE: 39571500 -52.463 246.356 93.7077 246.356 461.874 349.955 93.7077 349.955 18.7831 GPRESSURE: 39571500 7.49371 160.248 82.9096 66.534 525.55 405.807 65.6178 364.6 -100.086 PRESSAVG: 39571500 -15.4235 -36.8977 44.2839 -36.8977 -17.5015 -9.24568 44.2839 -9.24568 3.75313 GPRESSAVG: 39571500 -15.3553 -34.9009 42.288 -36.1709 -17.0512 -7.53933 45.2016 -8.29578 4.15389 TIMING: 39571500 CPU: 8155.36, 0.00932516/step Wall: 8155.36, 0.00932516/step, 27.0132 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39571500 1895.1400 10326.3447 6867.7645 89.3908 -81321.4743 447.0415 0.0000 0.0000 24701.5647 -36994.2280 313.9107 -61695.7928 -36813.0301 311.5633 142.7313 144.3192 348241.5375 -9.7240 -9.4175 PRESSURE: 39572000 -158.747 32.5513 -97.1249 32.5513 247.24 318.599 -97.1249 318.599 91.7122 GPRESSURE: 39572000 -210.268 -78.2119 -151.715 -68.54 316.695 229.776 -141.923 195.142 119.388 PRESSAVG: 39572000 25.0432 -1.80974 3.51103 -1.80974 29.1546 -0.131951 3.51103 -0.131951 -2.73215 GPRESSAVG: 39572000 26.1281 -0.304645 4.44255 -1.14232 29.169 -0.42699 2.86579 -0.920269 -2.87967 TIMING: 39572000 CPU: 8160.06, 0.0093922/step Wall: 8160.06, 0.0093922/step, 27.2061 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39572000 1912.9778 10400.6947 6845.5410 82.3685 -81074.2318 412.3618 0.0000 0.0000 24390.1638 -37030.1242 309.9534 -61420.2880 -36855.6294 310.6075 60.0683 75.2717 350253.6904 17.1552 17.4725 LDB: ============= START OF LOAD BALANCING ============== 8163.45 LDB: ============== END OF LOAD BALANCING =============== 8163.45 LDB: =============== DONE WITH MIGRATION ================ 8163.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8163.83 LDB: Largest compute 3084 load 0.044297 is 13.4% of average load 0.330401 LDB: Average compute 0.011304 is 3.4% of average load 0.330401 LDB: TIME 8163.83 LOAD: AVG 0.330401 MAX 0.358203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8163.83 LOAD: AVG 0.330401 MAX 0.358203 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8163.83 LOAD: AVG 0.330401 MAX 0.348177 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8163.84 LDB: =============== DONE WITH MIGRATION ================ 8163.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 39572500 717.07 156.506 118.936 156.506 -270.051 400.062 118.936 400.062 256.79 GPRESSURE: 39572500 751.839 10.951 75.0724 119.382 -261.518 232.846 218.818 219.576 328.292 PRESSAVG: 39572500 -0.826996 -36.8096 26.338 -36.8096 67.8118 -10.6682 26.338 -10.6682 0.555206 GPRESSAVG: 39572500 -0.164193 -38.8781 24.4036 -35.7026 69.0922 -11.1471 26.3144 -9.588 -0.265854 TIMING: 39572500 CPU: 8164.72, 0.00932864/step Wall: 8164.72, 0.00932864/step, 27.0207 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39572500 1877.0117 10385.7003 6905.8774 91.8338 -81348.3048 544.8258 0.0000 0.0000 24489.5817 -37053.4742 311.2168 -61543.0559 -36869.3249 310.7267 234.6029 272.8710 348545.5306 22.5133 22.8874 PRESSURE: 39573000 457.977 260.842 -213.306 260.842 263.289 -309.184 -213.306 -309.184 638.661 GPRESSURE: 39573000 352.847 118.103 -62.6111 196.677 262.542 -317.97 -210.96 -130.702 757.917 PRESSAVG: 39573000 1.10287 -1.80189 57.2611 -1.80189 -44.6594 -12.4025 57.2611 -12.4025 47.9973 GPRESSAVG: 39573000 1.0168 -2.55555 59.5359 -1.4692 -43.2554 -12.0655 57.537 -14.3112 49.8204 TIMING: 39573000 CPU: 8169.37, 0.00929622/step Wall: 8169.37, 0.00929622/step, 26.9255 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39573000 1908.9200 10472.3755 6868.1161 96.0413 -81378.8042 515.9582 0.0000 0.0000 24508.0404 -37009.3527 311.4514 -61517.3930 -36837.5352 311.1953 453.3091 457.7686 349568.2623 1.4803 2.5273 PRESSURE: 39573500 76.7221 205.996 37.1156 205.996 -512.765 -101.505 37.1156 -101.505 158.283 GPRESSURE: 39573500 81.5568 246.495 54.3 122.501 -398.414 -36.6383 92.2243 -75.6378 50.0616 PRESSAVG: 39573500 -24.0836 -26.1888 50.117 -26.1888 -7.01672 -55.1481 50.117 -55.1481 -7.00821 GPRESSAVG: 39573500 -24.9653 -26.9029 50.926 -26.4859 -6.97864 -54.4286 50.8966 -55.3774 -9.31232 TIMING: 39573500 CPU: 8174.02, 0.00929788/step Wall: 8174.02, 0.00929788/step, 26.929 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39573500 1925.9015 10462.5627 6905.4436 87.2233 -81324.7759 441.8743 0.0000 0.0000 24302.6978 -37199.0726 308.8418 -61501.7705 -37030.6013 311.0135 -92.5869 -88.9320 348593.4424 -12.7028 -13.7521 LDB: ============= START OF LOAD BALANCING ============== 8178.35 LDB: ============== END OF LOAD BALANCING =============== 8178.35 LDB: =============== DONE WITH MIGRATION ================ 8178.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8178.72 LDB: Largest compute 1382 load 0.041232 is 12.5% of average load 0.330237 LDB: Average compute 0.011273 is 3.4% of average load 0.330237 LDB: TIME 8178.72 LOAD: AVG 0.330237 MAX 0.360981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8178.72 LOAD: AVG 0.330237 MAX 0.360981 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8178.73 LOAD: AVG 0.330237 MAX 0.34819 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8178.73 LDB: =============== DONE WITH MIGRATION ================ 8178.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 39574000 -494.832 -23.015 -469.533 -23.015 25.1345 51.2757 -469.533 51.2757 -250.597 GPRESSURE: 39574000 -331.693 200.654 -435.644 109.991 -90.2414 75.3113 -300.521 37.2062 -208.895 PRESSAVG: 39574000 -2.69508 9.84632 34.6648 9.84632 -46.6277 21.533 34.6648 21.533 -10.3593 GPRESSAVG: 39574000 -3.09998 11.885 34.0327 11.2742 -45.9461 20.5851 35.067 20.238 -8.85853 TIMING: 39574000 CPU: 8178.69, 0.00933544/step Wall: 8178.69, 0.00933544/step, 27.0365 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39574000 1884.6440 10516.0547 6900.6612 95.4764 -81257.7769 387.2661 0.0000 0.0000 24490.2953 -36983.3793 311.2259 -61473.6746 -36811.9629 310.1132 -240.0980 -210.2766 349664.6162 -19.8940 -19.3015 PRESSURE: 39574500 186.479 -371.122 -31.5816 -371.122 116.061 17.1708 -31.5816 17.1708 -447.397 GPRESSURE: 39574500 153.228 -302.25 36.5247 -200.207 25.6067 39.9347 -36.5675 6.21975 -380.563 PRESSAVG: 39574500 36.9182 -20.3756 44.584 -20.3756 10.1761 25.8381 44.584 25.8381 12.675 GPRESSAVG: 39574500 33.7598 -21.6196 44.4157 -18.4611 10.5517 26.4585 42.5005 25.6809 12.3252 TIMING: 39574500 CPU: 8183.38, 0.00937999/step Wall: 8183.38, 0.00937999/step, 27.1642 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39574500 1926.4169 10469.0053 6904.9157 84.5441 -81294.5772 316.5908 0.0000 0.0000 24495.4842 -37097.6202 311.2918 -61593.1044 -36917.1328 310.3856 -48.2857 -67.2427 349721.7708 19.9231 18.8789 WRITING COORDINATES TO DCD FILE AT STEP 39575000 WRITING COORDINATES TO RESTART FILE AT STEP 39575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39575000 782.194 -12.1327 -45.5165 -12.1327 422.892 296.012 -45.5165 296.012 217.931 GPRESSURE: 39575000 675.607 32.8374 -59.5061 -174.179 616.482 179.468 194.949 243.29 220.066 PRESSAVG: 39575000 39.9429 -69.6137 73.6247 -69.6137 57.0504 58.3794 73.6247 58.3794 22.1214 GPRESSAVG: 39575000 41.0264 -71.358 72.8219 -70.3929 56.2555 57.2493 75.9087 59.0472 24.9094 TIMING: 39575000 CPU: 8188.09, 0.00942745/step Wall: 8188.09, 0.00942745/step, 27.3003 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39575000 1913.7440 10460.1191 6857.9757 90.7736 -81698.0313 667.6536 0.0000 0.0000 24425.8837 -37281.8816 310.4073 -61707.7653 -37110.4307 308.9146 474.3390 504.0518 347272.3235 39.7049 40.7304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39575000 LDB: ============= START OF LOAD BALANCING ============== 8193.37 LDB: ============== END OF LOAD BALANCING =============== 8193.37 LDB: =============== DONE WITH MIGRATION ================ 8193.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8193.74 LDB: Largest compute 1140 load 0.041974 is 12.7% of average load 0.330375 LDB: Average compute 0.011277 is 3.4% of average load 0.330375 LDB: TIME 8193.74 LOAD: AVG 0.330375 MAX 0.353799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8193.74 LOAD: AVG 0.330375 MAX 0.353799 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8193.75 LOAD: AVG 0.330375 MAX 0.348029 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8193.75 LDB: =============== DONE WITH MIGRATION ================ 8193.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 39575500 -386.835 -57.3706 -122.621 -57.3706 -256.086 249.857 -122.621 249.857 14.1038 GPRESSURE: 39575500 -421.732 35.5789 -258.158 -263.664 -138.594 151.215 -79.6425 210.286 15.7057 PRESSAVG: 39575500 1.90698 -84.3847 4.20297 -84.3847 -2.35037 -5.11973 4.20297 -5.11973 -5.66616 GPRESSAVG: 39575500 2.49721 -85.5035 5.23359 -84.6044 -5.65724 -6.09683 2.91805 -4.09941 -5.05494 TIMING: 39575500 CPU: 8192.79, 0.00938529/step Wall: 8192.79, 0.00938529/step, 27.1769 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39575500 1944.0709 10541.8539 6885.4947 80.6508 -81273.6479 578.9437 0.0000 0.0000 24380.8680 -36861.7658 309.8352 -61242.6338 -36682.8153 310.9020 -209.6057 -181.5402 348063.6102 -2.0365 -2.7383 PRESSURE: 39576000 -247.536 -456.725 266.941 -456.725 -499.87 -31.8018 266.941 -31.8018 -708.983 GPRESSURE: 39576000 -273.496 -256.571 236.947 -347.693 -461.297 -130.982 242.141 -101 -666.19 PRESSAVG: 39576000 -8.93916 -43.5726 51.4113 -43.5726 1.28912 37.2896 51.4113 37.2896 -25.5829 GPRESSAVG: 39576000 -9.81538 -45.1875 51.59 -43.9133 3.22715 37.6181 52.0527 37.7162 -24.755 TIMING: 39576000 CPU: 8197.44, 0.00930612/step Wall: 8197.44, 0.00930612/step, 26.9464 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39576000 1912.8716 10350.8168 6821.2991 87.3679 -81346.2251 630.9231 0.0000 0.0000 24560.8945 -36982.0521 312.1230 -61542.9466 -36789.1973 311.1119 -485.4629 -466.9944 350315.4887 -11.0777 -10.4477 PRESSURE: 39576500 92.0849 220.805 -329.58 220.805 -154.361 81.1133 -329.58 81.1133 98.6103 GPRESSURE: 39576500 -9.65273 106.778 -278.51 46.5711 -41.0469 165.939 -385.562 157.787 29.2741 PRESSAVG: 39576500 39.5381 -72.378 -18.388 -72.378 -34.6563 0.092144 -18.388 0.0921439 -9.77986 GPRESSAVG: 39576500 39.3407 -71.7006 -19.8173 -71.4141 -34.8258 -0.913403 -18.6284 0.280899 -9.66832 TIMING: 39576500 CPU: 8202.12, 0.00935235/step Wall: 8202.12, 0.00935235/step, 27.0789 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39576500 1959.7129 10477.6909 6917.1381 93.2350 -81444.8728 682.7332 0.0000 0.0000 24524.0075 -36790.3552 311.6543 -61314.3627 -36597.6686 311.9972 12.1113 -7.1418 350814.7563 -1.6327 -1.7178 LDB: ============= START OF LOAD BALANCING ============== 8208.31 LDB: ============== END OF LOAD BALANCING =============== 8208.31 LDB: =============== DONE WITH MIGRATION ================ 8208.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8208.69 LDB: Largest compute 166 load 0.045312 is 13.6% of average load 0.331959 LDB: Average compute 0.011314 is 3.4% of average load 0.331959 LDB: TIME 8208.69 LOAD: AVG 0.331959 MAX 0.366409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8208.69 LOAD: AVG 0.331959 MAX 0.366409 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8208.7 LOAD: AVG 0.331959 MAX 0.350004 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8208.7 LDB: =============== DONE WITH MIGRATION ================ 8208.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39577000 0.026573 -154.871 165.468 -154.871 -138.886 106.577 165.468 106.577 -74.1914 GPRESSURE: 39577000 83.8638 32.617 149.195 -209.84 14.5714 -46.8695 138.161 -84.0094 -196.697 PRESSAVG: 39577000 83.0818 -3.23199 -35.861 -3.23199 -46.3693 5.82577 -35.861 5.82577 -6.04421 GPRESSAVG: 39577000 83.8428 -2.87877 -34.7196 -0.469888 -48.1675 5.35983 -34.925 6.30737 -5.84453 TIMING: 39577000 CPU: 8206.8, 0.00937061/step Wall: 8206.8, 0.0093706/step, 27.1305 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39577000 1880.6557 10540.8126 6888.6922 98.1245 -81392.1969 502.1755 0.0000 0.0000 24177.7662 -37303.9703 307.2542 -61481.7364 -37130.3770 310.3698 -71.0171 -32.7540 348523.4103 10.2228 9.9436 PRESSURE: 39577500 256.358 -147.879 -267.622 -147.879 28.5903 112.507 -267.622 112.507 249.541 GPRESSURE: 39577500 502.158 -324.434 -309.55 114.089 -46.6337 -30.2619 -243.562 256.053 145.597 PRESSAVG: 39577500 44.3615 19.9956 8.11101 19.9956 -32.8203 56.481 8.11101 56.481 27.1637 GPRESSAVG: 39577500 42.3503 20.8497 9.9886 19.7528 -30.475 57.3673 5.6776 56.2565 27.7192 TIMING: 39577500 CPU: 8211.46, 0.00932002/step Wall: 8211.46, 0.00932002/step, 26.9828 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39577500 1866.4702 10405.0476 6907.5316 88.4807 -81816.7464 703.2904 0.0000 0.0000 24490.2368 -37355.6891 311.2251 -61845.9259 -37174.1201 309.0183 178.1632 200.3738 350107.7532 12.9016 13.1982 PRESSURE: 39578000 641.799 129.584 120.55 129.584 11.8367 -53.9136 120.55 -53.9136 387.986 GPRESSURE: 39578000 680.842 -29.4215 86.5465 106.422 80.1494 -197.032 -17.1509 105.941 354.589 PRESSAVG: 39578000 34.0063 9.16805 -1.014 9.16805 -39.1321 27.455 -1.014 27.455 1.46303 GPRESSAVG: 39578000 34.1242 8.4173 -1.73407 8.30286 -39.942 26.614 -1.02116 29.3461 1.0007 TIMING: 39578000 CPU: 8216.16, 0.0093929/step Wall: 8216.16, 0.0093929/step, 27.1925 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39578000 1857.9044 10331.6214 6924.8817 87.4627 -81166.2704 542.7491 0.0000 0.0000 24523.3704 -36898.2808 311.6462 -61421.6512 -36714.2540 309.3369 347.2072 371.8604 351046.9439 -1.2209 -1.6057 PRESSURE: 39578500 -516.649 -101.912 334.673 -101.912 -182.786 171.167 334.673 171.167 499.715 GPRESSURE: 39578500 -493.123 -162.891 348.242 125.634 -45.9397 89.8335 77.5574 192.981 404.089 PRESSAVG: 39578500 -0.360015 -18.4238 24.2018 -18.4238 -25.364 -14.1156 24.2018 -14.1156 5.66893 GPRESSAVG: 39578500 -0.184246 -18.4934 24.8427 -18.9806 -25.0484 -13.5324 22.0423 -13.618 5.82039 TIMING: 39578500 CPU: 8220.79, 0.00926938/step Wall: 8220.79, 0.00926938/step, 26.8336 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39578500 1950.7223 10463.2526 6875.1962 72.7634 -81438.6051 536.8717 0.0000 0.0000 24529.0166 -37010.7822 311.7179 -61539.7988 -36832.7957 310.8656 -66.5735 -44.9911 351735.5279 -6.6850 -6.4707 LDB: ============= START OF LOAD BALANCING ============== 8223.26 LDB: ============== END OF LOAD BALANCING =============== 8223.26 LDB: =============== DONE WITH MIGRATION ================ 8223.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8223.63 LDB: Largest compute 1620 load 0.040012 is 12.1% of average load 0.329749 LDB: Average compute 0.011231 is 3.4% of average load 0.329749 LDB: TIME 8223.63 LOAD: AVG 0.329749 MAX 0.355174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8223.64 LOAD: AVG 0.329749 MAX 0.355174 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8223.64 LOAD: AVG 0.329749 MAX 0.347617 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8223.64 LDB: =============== DONE WITH MIGRATION ================ 8223.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 39579000 681.242 216.078 252.134 216.078 296.658 -11.5016 252.134 -11.5016 632.796 GPRESSURE: 39579000 697.771 149.029 221.305 96.0763 346.261 -32.2031 168.232 -122.495 564.569 PRESSAVG: 39579000 66.3816 28.4667 39.101 28.4667 -48.6649 -18.7089 39.101 -18.7089 -6.66725 GPRESSAVG: 39579000 67.0582 30.0189 38.8143 27.5104 -51.9629 -18.064 37.7133 -19.5939 -4.13125 TIMING: 39579000 CPU: 8225.48, 0.00937099/step Wall: 8225.48, 0.00937099/step, 27.1264 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39579000 1880.9056 10426.7461 6944.0100 84.9382 -81272.2972 603.3705 0.0000 0.0000 24519.9723 -36812.3544 311.6030 -61332.3267 -36635.2252 310.9621 536.8987 536.2003 349870.2205 3.6832 3.6547 PRESSURE: 39579500 -839.389 -99.0378 9.46346 -99.0378 83.2581 242.72 9.46346 242.72 402.283 GPRESSURE: 39579500 -550.081 -154.727 -57.0404 -87.7786 77.9811 235.342 126.35 113.352 214.38 PRESSAVG: 39579500 99.05 3.34751 6.47428 3.34751 -57.8853 -0.443326 6.47428 -0.443326 -2.84643 GPRESSAVG: 39579500 99.9248 3.44926 6.81695 1.4816 -59.0418 1.38302 6.19898 -1.70625 -1.16464 TIMING: 39579500 CPU: 8230.14, 0.00933523/step Wall: 8230.14, 0.00933523/step, 27.0216 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39579500 1855.8235 10470.9088 6940.3571 91.8563 -81593.6898 634.7622 0.0000 0.0000 24499.2878 -37100.6942 311.3401 -61599.9820 -36927.4523 310.6862 -117.9494 -85.9066 350891.6031 12.7727 13.2394 WRITING COORDINATES TO DCD FILE AT STEP 39580000 WRITING COORDINATES TO RESTART FILE AT STEP 39580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39580000 -394.754 70.2462 94.3966 70.2462 -191.564 3.75215 94.3966 3.75215 -466.149 GPRESSURE: 39580000 -433.565 -132.139 114.341 180.8 -155.177 30.317 -87.994 190.644 -465.602 PRESSAVG: 39580000 38.3251 10.7208 89.3712 10.7208 -33.6653 -28.7703 89.3712 -28.7703 5.2728 GPRESSAVG: 39580000 36.7416 11.444 88.7934 10.4038 -34.1368 -29.0612 89.4406 -29.3025 5.6132 TIMING: 39580000 CPU: 8234.86, 0.00942436/step Wall: 8234.86, 0.00942436/step, 27.2783 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39580000 1932.3327 10510.1790 6820.1258 93.2411 -81194.3795 445.0849 0.0000 0.0000 24352.4284 -37040.9875 309.4738 -61393.4160 -36867.2358 310.4192 -350.8223 -351.4479 350838.1963 3.3109 2.7393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39580000 LDB: ============= START OF LOAD BALANCING ============== 8238.25 LDB: ============== END OF LOAD BALANCING =============== 8238.25 LDB: =============== DONE WITH MIGRATION ================ 8238.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8238.63 LDB: Largest compute 1184 load 0.043426 is 13.1% of average load 0.331378 LDB: Average compute 0.011281 is 3.4% of average load 0.331378 LDB: TIME 8238.63 LOAD: AVG 0.331378 MAX 0.352753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8238.63 LOAD: AVG 0.331378 MAX 0.352753 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8238.63 LOAD: AVG 0.331378 MAX 0.349195 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8238.64 LDB: =============== DONE WITH MIGRATION ================ 8238.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 39580500 585.886 -239.338 304.674 -239.338 460.368 101.683 304.674 101.683 123.43 GPRESSURE: 39580500 686.77 -0.653226 364.629 -315.794 297.14 113.013 469.011 226.948 215.414 PRESSAVG: 39580500 46.478 -29.1151 15.7272 -29.1151 -56.6525 4.10932 15.7272 4.10932 -25.6095 GPRESSAVG: 39580500 47.8722 -29.025 17.3727 -28.6641 -57.6668 4.28503 15.6177 3.05345 -25.1203 TIMING: 39580500 CPU: 8239.53, 0.00933801/step Wall: 8239.53, 0.00933801/step, 27.0271 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39580500 1875.7461 10356.2046 6850.9427 102.4918 -81184.0040 507.8368 0.0000 0.0000 24451.6143 -37039.1677 310.7343 -61490.7819 -36858.6952 310.2450 389.8946 399.7748 349060.2749 -11.9280 -11.6383 PRESSURE: 39581000 -394.178 -155.344 -219.706 -155.344 -498.008 19.2119 -219.706 19.2119 -590.921 GPRESSURE: 39581000 -397.935 -58.5785 -366.764 -215.607 -529.898 -2.78399 -23.9025 7.87476 -452.145 PRESSAVG: 39581000 9.28793 -1.28828 17.1326 -1.28828 -13.7552 6.51455 17.1326 6.51455 1.38272 GPRESSAVG: 39581000 5.13884 -2.27187 17.3232 -1.62192 -11.1769 4.9762 13.7942 7.97359 2.9199 TIMING: 39581000 CPU: 8244.23, 0.00939868/step Wall: 8244.23, 0.00939868/step, 27.2014 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39581000 1930.9052 10341.9701 6867.4830 104.4249 -81257.9340 536.0312 0.0000 0.0000 24275.5515 -37201.5680 308.4969 -61477.1196 -37026.5580 309.4866 -494.3692 -459.9926 350216.7280 -1.0282 -1.0394 PRESSURE: 39581500 663.905 -41.3441 414.125 -41.3441 260.75 115.597 414.125 115.597 -494.922 GPRESSURE: 39581500 498.484 -17.1574 454.651 -234.063 306.109 100.988 400.931 95.8533 -361.588 PRESSAVG: 39581500 14.186 -33.4095 -34.4207 -33.4095 12.717 31.5385 -34.4207 31.5385 -0.747211 GPRESSAVG: 39581500 14.3731 -34.9435 -35.042 -34.2798 13.3099 33.8518 -33.4846 29.3191 -3.15816 TIMING: 39581500 CPU: 8248.9, 0.0093493/step Wall: 8248.9, 0.00934929/step, 27.0571 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39581500 1944.2797 10505.3999 6876.1091 80.6260 -81302.1652 462.6559 0.0000 0.0000 24523.7524 -36909.3422 311.6510 -61433.0946 -36729.0847 311.0812 143.2446 147.6685 349865.2739 8.7186 8.1750 LDB: ============= START OF LOAD BALANCING ============== 8253.24 LDB: ============== END OF LOAD BALANCING =============== 8253.24 LDB: =============== DONE WITH MIGRATION ================ 8253.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8253.61 LDB: Largest compute 3084 load 0.042425 is 12.9% of average load 0.328964 LDB: Average compute 0.011267 is 3.4% of average load 0.328964 LDB: TIME 8253.62 LOAD: AVG 0.328964 MAX 0.358961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8253.62 LOAD: AVG 0.328964 MAX 0.358961 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8253.62 LOAD: AVG 0.328964 MAX 0.346783 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8253.63 LDB: =============== DONE WITH MIGRATION ================ 8253.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 39582000 -318.827 77.572 -259.958 77.572 49.0035 -173.388 -259.958 -173.388 -548.655 GPRESSURE: 39582000 -272.967 -155.815 -228.827 187.855 -27.8664 28.2076 -54.064 -107.536 -469.023 PRESSAVG: 39582000 -46.4575 0.326349 -40.5947 0.326349 -23.0297 15.8196 -40.5947 15.8196 -18.6063 GPRESSAVG: 39582000 -47.1083 2.4994 -39.972 -0.901039 -22.9748 16.0011 -39.9484 16.3449 -17.9701 TIMING: 39582000 CPU: 8253.57, 0.00933255/step Wall: 8253.57, 0.00933255/step, 27.0074 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39582000 1970.8247 10319.1926 6876.3446 92.4592 -81359.8307 480.2840 0.0000 0.0000 24423.9929 -37196.7326 310.3833 -61620.7255 -37011.4415 310.4429 -272.8264 -256.6188 350757.6775 -29.3645 -29.3511 PRESSURE: 39582500 236.444 -308.499 75.5041 -308.499 -585.717 352.684 75.5041 352.684 72.1969 GPRESSURE: 39582500 160.654 -289.569 11.1803 -308.848 -489.944 292.073 -50.7358 425.013 85.616 PRESSAVG: 39582500 20.7154 -9.99867 -8.53052 -9.99867 6.97408 86.8553 -8.53052 86.8553 -3.34634 GPRESSAVG: 39582500 21.9215 -9.74472 -7.95818 -10.3118 7.15838 87.0337 -11.5411 87.2457 -3.67841 TIMING: 39582500 CPU: 8258.2, 0.00926798/step Wall: 8258.2, 0.00926798/step, 26.8192 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39582500 1902.5263 10344.2088 6915.4696 89.5270 -81280.6954 584.6521 0.0000 0.0000 24346.1703 -37098.1413 309.3943 -61444.3116 -36927.6646 309.2114 -92.3585 -81.2244 350121.5861 8.1144 8.4671 PRESSURE: 39583000 -201.398 -106.008 225.846 -106.008 245.553 284.735 225.846 284.735 202.594 GPRESSURE: 39583000 -54.5939 -45.7662 473.024 73.4297 259.31 320.404 167.018 304.621 122.3 PRESSAVG: 39583000 -42.4421 -17.2281 -49.9136 -17.2281 -24.4599 -57.8053 -49.9136 -57.8053 -8.94948 GPRESSAVG: 39583000 -42.8045 -16.1801 -49.8936 -17.371 -23.5552 -56.757 -48.4506 -58.1306 -10.1446 TIMING: 39583000 CPU: 8262.82, 0.00923907/step Wall: 8262.82, 0.00923907/step, 26.7343 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39583000 1843.7020 10431.8460 6829.6606 78.0623 -81442.8145 814.7200 0.0000 0.0000 24516.7726 -36928.0509 311.5623 -61444.8235 -36750.4132 310.3741 82.2497 109.0054 351580.5499 -25.2838 -25.5014 LDB: ============= START OF LOAD BALANCING ============== 8268.08 LDB: ============== END OF LOAD BALANCING =============== 8268.08 LDB: =============== DONE WITH MIGRATION ================ 8268.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8268.46 LDB: Largest compute 3084 load 0.043924 is 13.3% of average load 0.329498 LDB: Average compute 0.011252 is 3.4% of average load 0.329498 LDB: TIME 8268.46 LOAD: AVG 0.329498 MAX 0.362154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8268.46 LOAD: AVG 0.329498 MAX 0.362154 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8268.46 LOAD: AVG 0.329498 MAX 0.347384 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8268.47 LDB: =============== DONE WITH MIGRATION ================ 8268.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 39583500 170.537 94.1844 2.80076 94.1844 -356.964 -246.382 2.80076 -246.382 -294.298 GPRESSURE: 39583500 -32.7023 -9.69345 76.7178 109.524 -134.807 -335.33 15.3026 -31.4513 -260.889 PRESSAVG: 39583500 -10.0308 -21.575 47.9083 -21.575 -48.3535 -26.7897 47.9083 -26.7897 -11.0302 GPRESSAVG: 39583500 -10.4904 -20.9158 48.3951 -23.4559 -47.3687 -28.37 46.6017 -26.4955 -10.4027 TIMING: 39583500 CPU: 8267.48, 0.0093241/step Wall: 8267.48, 0.0093241/step, 26.979 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39583500 1882.0829 10281.8621 6867.9710 95.4878 -81154.1285 547.5396 0.0000 0.0000 24408.7252 -37070.4600 310.1893 -61479.1852 -36895.2793 309.9147 -160.2419 -142.7997 351348.3630 -23.1382 -22.7539 PRESSURE: 39584000 271.295 -202.423 -53.9711 -202.423 -269.005 116.085 -53.9711 116.085 -379.657 GPRESSURE: 39584000 267.218 -226.931 25.7835 -139.851 -41.4329 112.785 175.924 -11.2264 -523.084 PRESSAVG: 39584000 -0.185064 0.0215846 -9.10394 0.0215846 15.8177 5.62303 -9.10394 5.62303 25.2234 GPRESSAVG: 39584000 -0.280114 -0.876717 -10.3998 2.8688 16.4699 5.83386 -9.80869 6.58423 24.1167 TIMING: 39584000 CPU: 8272.12, 0.00928165/step Wall: 8272.12, 0.00928165/step, 26.8549 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39584000 1864.1811 10365.0351 6937.2909 92.5163 -81502.5668 680.9914 0.0000 0.0000 24513.1399 -37049.4121 311.5162 -61562.5520 -36866.1179 311.0680 -125.7888 -99.0997 350420.6499 13.6187 13.4355 PRESSURE: 39584500 103.897 -144.913 -15.4201 -144.913 312.419 131.067 -15.4201 131.067 -219.482 GPRESSURE: 39584500 90.7636 -206.847 167.999 -182.972 365 -29.7983 -115.863 39.6918 -150.407 PRESSAVG: 39584500 1.95125 -7.07051 -60.5916 -7.07051 -26.9887 4.14537 -60.5916 4.14537 23.1745 GPRESSAVG: 39584500 1.74526 -7.33767 -60.5746 -8.18964 -26.1715 5.14443 -60.256 5.49149 22.3729 TIMING: 39584500 CPU: 8276.75, 0.00925293/step Wall: 8276.75, 0.00925293/step, 26.7705 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39584500 1935.6518 10595.8661 6878.8488 94.3217 -81844.2096 834.3916 0.0000 0.0000 24301.6857 -37203.4438 308.8290 -61505.1295 -37035.2362 309.9112 65.6111 101.7856 349942.6681 -0.6210 -0.6844 LDB: ============= START OF LOAD BALANCING ============== 8282.94 LDB: ============== END OF LOAD BALANCING =============== 8282.94 LDB: =============== DONE WITH MIGRATION ================ 8282.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8283.31 LDB: Largest compute 3083 load 0.041269 is 12.6% of average load 0.328713 LDB: Average compute 0.011214 is 3.4% of average load 0.328713 LDB: TIME 8283.31 LOAD: AVG 0.328713 MAX 0.351157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8283.32 LOAD: AVG 0.328713 MAX 0.351157 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8283.32 LOAD: AVG 0.328713 MAX 0.345455 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8283.32 LDB: =============== DONE WITH MIGRATION ================ 8283.32 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39585000 WRITING COORDINATES TO RESTART FILE AT STEP 39585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39585000 -103.862 34.1647 196.423 34.1647 97.0517 -283.23 196.423 -283.23 -277.029 GPRESSURE: 39585000 -25.2082 48.5059 138.566 61.8717 38.3906 -226.233 213.558 -470.106 -255.874 PRESSAVG: 39585000 2.2643 39.0407 58.508 39.0407 -2.23688 -70.3884 58.508 -70.3884 -14.5988 GPRESSAVG: 39585000 2.85009 37.8289 59.8453 38.4172 -2.41976 -71.5485 56.9248 -71.4217 -14.8288 TIMING: 39585000 CPU: 8281.45, 0.0094002/step Wall: 8281.45, 0.0094002/step, 27.1953 hours remaining, 3817.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39585000 1919.5843 10463.8779 6801.6972 89.0019 -81769.4804 830.4889 0.0000 0.0000 24386.1494 -37278.6808 309.9024 -61664.8303 -37111.7928 309.6892 -94.6132 -80.8973 351125.1356 -4.8571 -4.7995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39585000 PRESSURE: 39585500 333.922 36.3319 17.8681 36.3319 342.198 27.8864 17.8681 27.8864 -109.158 GPRESSURE: 39585500 375.806 91.7764 -90.8946 23.2338 282.332 120.783 18.1939 89.5797 -43.6325 PRESSAVG: 39585500 -27.3129 23.7249 -19.4214 23.7249 50.0802 -10.8399 -19.4214 -10.8399 -7.08391 GPRESSAVG: 39585500 -24.6091 23.9911 -18.5489 23.5552 50.7753 -10.3716 -17.023 -9.28296 -7.95948 TIMING: 39585500 CPU: 8286.07, 0.00924711/step Wall: 8286.07, 0.00924711/step, 26.7511 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39585500 1851.5412 10505.6721 6887.9062 87.6923 -81560.4153 557.5355 0.0000 0.0000 24113.2194 -37556.8486 306.4339 -61670.0680 -37377.6326 308.4508 188.9871 204.8352 349761.4973 5.2278 6.0689 PRESSURE: 39586000 -105.117 -295.942 -230.535 -295.942 -634.34 -56.3261 -230.535 -56.3261 -586.958 GPRESSURE: 39586000 -207.802 -379.338 -182.956 -162.195 -542.556 -115.806 -327.345 122.105 -549.646 PRESSAVG: 39586000 25.2962 -2.84339 67.1015 -2.84339 -108.717 -103.918 67.1015 -103.918 -4.54566 GPRESSAVG: 39586000 23.4825 -2.76822 67.7156 -2.25486 -107.615 -104.067 64.3896 -105.41 -3.32969 TIMING: 39586000 CPU: 8290.71, 0.00926782/step Wall: 8290.71, 0.00926782/step, 26.8097 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39586000 1926.9507 10373.4136 6977.6862 102.9151 -81626.0056 568.7408 0.0000 0.0000 24204.0109 -37472.2884 307.5877 -61676.2993 -37306.8661 308.0390 -442.1384 -433.3348 351079.9902 -29.3222 -29.1540 PRESSURE: 39586500 -119.18 -155.371 85.4508 -155.371 345.298 334.292 85.4508 334.292 265.323 GPRESSURE: 39586500 -29.4802 -208.466 -32.3615 -154.574 317.648 341.976 168.751 165.923 359.359 PRESSAVG: 39586500 43.2448 -34.7631 -48.1257 -34.7631 -17.2257 -14.0489 -48.1257 -14.0489 20.0911 GPRESSAVG: 39586500 42.3642 -33.3129 -46.7773 -35.2852 -17.5446 -14.7083 -46.5358 -15.758 19.4437 TIMING: 39586500 CPU: 8295.35, 0.00928453/step Wall: 8295.35, 0.00928453/step, 26.8568 hours remaining, 3817.394531 MB of memory in use. ENERGY: 39586500 1912.4948 10481.0650 6900.5424 83.0988 -81638.9995 561.1804 0.0000 0.0000 24076.3377 -37624.2803 305.9652 -61700.6181 -37441.2865 308.7736 163.8136 215.8424 350218.5203 15.3701 14.7545 LDB: ============= START OF LOAD BALANCING ============== 8297.81 LDB: ============== END OF LOAD BALANCING =============== 8297.81 LDB: =============== DONE WITH MIGRATION ================ 8297.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8298.19 LDB: Largest compute 3020 load 0.043750 is 13.3% of average load 0.329663 LDB: Average compute 0.011282 is 3.4% of average load 0.329663 LDB: TIME 8298.19 LOAD: AVG 0.329663 MAX 0.357819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.39 MB LDB: TIME 8298.19 LOAD: AVG 0.329663 MAX 0.357819 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: TIME 8298.2 LOAD: AVG 0.329663 MAX 0.347463 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3817.39 MB LDB: ============== END OF LOAD BALANCING =============== 8298.2 LDB: =============== DONE WITH MIGRATION ================ 8298.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39587000 -230.212 137.951 -409.823 137.951 -1.87926 -217.139 -409.823 -217.139 185.73 GPRESSURE: 39587000 -92.3757 82.0614 -427.253 -37.7954 -11.8499 -94.4953 -467.996 -281.216 80.6025 PRESSAVG: 39587000 -29.4839 -49.8917 -47.0098 -49.8917 37.683 -56.2289 -47.0098 -56.2289 2.51347 GPRESSAVG: 39587000 -29.2192 -48.0733 -47.6627 -49.789 39.2356 -54.4412 -46.0401 -55.0057 2.48899 TIMING: 39587000 CPU: 8300.01, 0.00932864/step Wall: 8300.01, 0.00932864/step, 26.9831 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39587000 1854.0174 10440.1012 6859.5306 80.8518 -81528.4771 568.2295 0.0000 0.0000 24359.4498 -37366.2966 309.5631 -61725.7465 -37185.7196 308.3953 -15.4536 -7.8744 349656.4057 3.5708 4.1684 PRESSURE: 39587500 -112.071 123.902 256.135 123.902 13.885 -75.7584 256.135 -75.7584 -87.3105 GPRESSURE: 39587500 -208.96 70.9988 406.215 119.428 165.143 -216.929 273.475 -22.1926 -63.0804 PRESSAVG: 39587500 38.7084 -32.2463 -5.00295 -32.2463 -33.0912 -2.57849 -5.00295 -2.57849 10.5692 GPRESSAVG: 39587500 37.9026 -32.2593 -5.16368 -33.3495 -32.5831 -1.80616 -5.65726 -3.35426 9.64632 TIMING: 39587500 CPU: 8304.63, 0.00924277/step Wall: 8304.63, 0.00924278/step, 26.7334 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39587500 1942.6481 10455.6878 6896.2499 90.7793 -81025.3465 448.6606 0.0000 0.0000 24408.2882 -36783.0323 310.1837 -61191.3205 -36597.7454 310.2276 -61.8323 -35.6323 350591.4451 5.3955 4.9886 PRESSURE: 39588000 -188.511 -103.461 144.76 -103.461 -380.028 252.976 144.76 252.976 -170.068 GPRESSURE: 39588000 -77.5061 -43.6895 262.684 -138.532 -322.154 134.317 -106.881 88.4543 -303.551 PRESSAVG: 39588000 -48.2028 30.9466 -24.3889 30.9466 14.7419 4.14235 -24.3889 4.14235 28.2704 GPRESSAVG: 39588000 -48.8953 31.617 -22.4159 30.7932 12.4837 4.37392 -26.0242 4.55293 29.6227 TIMING: 39588000 CPU: 8309.26, 0.00925633/step Wall: 8309.26, 0.00925633/step, 26.7714 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39588000 1897.0445 10491.4249 6946.6955 94.5849 -81706.3215 755.6972 0.0000 0.0000 24564.7725 -36956.1019 312.1723 -61520.8744 -36774.9266 311.3814 -246.2022 -234.4037 349707.3146 -1.7302 -2.2630 LDB: ============= START OF LOAD BALANCING ============== 8312.66 LDB: ============== END OF LOAD BALANCING =============== 8312.66 LDB: =============== DONE WITH MIGRATION ================ 8312.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8313.03 LDB: Largest compute 1140 load 0.041074 is 12.5% of average load 0.329619 LDB: Average compute 0.011255 is 3.4% of average load 0.329619 LDB: TIME 8313.03 LOAD: AVG 0.329619 MAX 0.361518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8313.03 LOAD: AVG 0.329619 MAX 0.361518 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8313.03 LOAD: AVG 0.329619 MAX 0.347403 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8313.04 LDB: =============== DONE WITH MIGRATION ================ 8313.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 39588500 328.219 116.488 212.844 116.488 -190.583 -161.779 212.844 -161.779 -718.046 GPRESSURE: 39588500 243.284 65.8604 235.241 -31.0522 -74.6721 -129.018 119.508 -181.529 -713.431 PRESSAVG: 39588500 37.9086 -40.4755 -10.879 -40.4755 -4.78453 29.6083 -10.879 29.6083 27.0554 GPRESSAVG: 39588500 37.8779 -40.7984 -11.2218 -42.5032 -5.01082 28.7308 -10.0396 30.8739 27.3044 TIMING: 39588500 CPU: 8313.92, 0.00931205/step Wall: 8313.92, 0.00931205/step, 26.9312 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39588500 1911.7773 10503.3434 6883.2541 88.6541 -81638.8866 512.8449 0.0000 0.0000 24600.2753 -37138.7375 312.6235 -61739.0128 -36961.7911 310.6406 -193.4702 -181.6061 350390.5136 20.0598 20.0571 PRESSURE: 39589000 255.462 -446.713 204.955 -446.713 -358.024 -123.773 204.955 -123.773 82.864 GPRESSURE: 39589000 237.014 -206.244 299.784 -169.692 -316.056 -99.9688 70.848 -65.6615 86.4889 PRESSAVG: 39589000 3.22154 -39.3245 14.0144 -39.3245 2.14061 15.7628 14.0144 15.7628 -0.722185 GPRESSAVG: 39589000 2.15777 -40.3732 15.5878 -35.4023 0.210531 16.1984 12.1251 14.8668 0.276884 TIMING: 39589000 CPU: 8318.57, 0.00929798/step Wall: 8318.57, 0.00929797/step, 26.8892 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39589000 1839.8926 10570.2305 6913.8547 91.9947 -81199.2785 374.3597 0.0000 0.0000 24349.9595 -37058.9868 309.4425 -61408.9463 -36879.7683 309.9826 -6.5659 2.4822 349489.3127 1.5467 0.8817 PRESSURE: 39589500 95.6774 86.1201 198.985 86.1201 372.78 60.8321 198.985 60.8321 393.832 GPRESSURE: 39589500 307.339 123.928 212.966 279.684 241.613 -21.0597 0.355008 -5.27013 399.869 PRESSAVG: 39589500 38.8387 -33.8239 -64.5265 -33.8239 -3.48091 22.8611 -64.5265 22.8611 -12.8443 GPRESSAVG: 39589500 40.201 -33.6076 -63.8722 -35.6216 -4.19652 22.8831 -63.6102 21.7175 -13.4685 TIMING: 39589500 CPU: 8323.2, 0.00927387/step Wall: 8323.2, 0.00927387/step, 26.8182 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39589500 1882.1799 10517.2589 6896.6325 77.2017 -81519.6997 712.8430 0.0000 0.0000 24350.0231 -37083.5605 309.4433 -61433.5836 -36913.0973 309.9682 287.4299 316.2735 349197.5119 7.5045 7.5120 LDB: ============= START OF LOAD BALANCING ============== 8327.53 LDB: ============== END OF LOAD BALANCING =============== 8327.53 LDB: =============== DONE WITH MIGRATION ================ 8327.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8327.9 LDB: Largest compute 898 load 0.042153 is 12.8% of average load 0.329676 LDB: Average compute 0.011285 is 3.4% of average load 0.329676 LDB: TIME 8327.91 LOAD: AVG 0.329676 MAX 0.366025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8327.91 LOAD: AVG 0.329676 MAX 0.366025 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8327.91 LOAD: AVG 0.329676 MAX 0.347046 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8327.91 LDB: =============== DONE WITH MIGRATION ================ 8327.92 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39590000 WRITING COORDINATES TO RESTART FILE AT STEP 39590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39590000 345.111 201.147 240.908 201.147 77.0678 -264.953 240.908 -264.953 -502.659 GPRESSURE: 39590000 439.062 258.593 130.011 104.574 -58.4758 -320.404 329.088 -285.397 -421.58 PRESSAVG: 39590000 -4.12846 -28.3384 -84.283 -28.3384 24.2127 -12.2652 -84.283 -12.2652 -0.817745 GPRESSAVG: 39590000 -2.28148 -30.2313 -82.854 -29.5171 22.6942 -8.79666 -83.454 -16.3273 0.883698 TIMING: 39590000 CPU: 8327.87, 0.00934023/step Wall: 8327.87, 0.00934023/step, 27.0088 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39590000 1891.1071 10389.3447 6941.9500 92.0750 -81265.4666 400.8625 0.0000 0.0000 24350.9675 -37199.1598 309.4553 -61550.1274 -37026.9648 310.0087 -26.8265 -13.6645 350423.1456 6.4222 7.0988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39590000 PRESSURE: 39590500 19.2805 -287.453 -228.196 -287.453 -311.99 325.23 -228.196 325.23 43.8879 GPRESSURE: 39590500 53.3703 -272.383 -144.02 -218.481 -330.237 236.247 -71.9203 305.983 27.6712 PRESSAVG: 39590500 24.4513 -63.2425 -56.3388 -63.2425 0.953557 32.9619 -56.3388 32.9619 -20.1543 GPRESSAVG: 39590500 23.7901 -61.1508 -55.0655 -64.0744 3.83511 32.6037 -56.7411 34.3704 -20.2845 TIMING: 39590500 CPU: 8332.52, 0.00928683/step Wall: 8332.52, 0.00928683/step, 26.8531 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39590500 1987.8817 10542.3409 6947.8085 97.2763 -81400.8579 520.3330 0.0000 0.0000 24260.5741 -37044.6433 308.3065 -61305.2174 -36869.7971 309.7603 -82.9404 -83.0650 349542.9443 1.7502 2.4469 PRESSURE: 39591000 -257.663 20.2207 -180.489 20.2207 338.485 149.377 -180.489 149.377 129.336 GPRESSURE: 39591000 -111.633 213.899 -98.82 95.7321 283.246 111.851 -241.766 27.1204 88.847 PRESSAVG: 39591000 -3.45043 -46.3408 -44.0366 -46.3408 43.426 -35.8222 -44.0366 -35.8222 -29.3647 GPRESSAVG: 39591000 -2.82119 -45.5322 -43.1744 -47.0151 42.6868 -37.5586 -46.4779 -35.7768 -29.2765 TIMING: 39591000 CPU: 8337.17, 0.00930552/step Wall: 8337.17, 0.00930552/step, 26.9059 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39591000 1958.2171 10507.0084 6928.8659 91.2689 -81632.5353 706.5237 0.0000 0.0000 24293.7928 -37146.8584 308.7287 -61440.6513 -36969.3469 310.7903 70.0528 86.8199 349290.1362 3.5370 3.5297 LDB: ============= START OF LOAD BALANCING ============== 8342.42 LDB: ============== END OF LOAD BALANCING =============== 8342.42 LDB: =============== DONE WITH MIGRATION ================ 8342.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8342.8 LDB: Largest compute 3367 load 0.040477 is 12.2% of average load 0.330738 LDB: Average compute 0.011302 is 3.4% of average load 0.330738 LDB: TIME 8342.8 LOAD: AVG 0.330738 MAX 0.36201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8342.8 LOAD: AVG 0.330738 MAX 0.36201 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8342.81 LOAD: AVG 0.330738 MAX 0.348657 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8342.81 LDB: =============== DONE WITH MIGRATION ================ 8342.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 39591500 590.937 133.64 355.864 133.64 -135.079 159.069 355.864 159.069 574.283 GPRESSURE: 39591500 526.476 94.6282 239.67 128.751 69.2155 268.885 169.352 89.8094 408.291 PRESSAVG: 39591500 -11.2767 1.80913 27.2014 1.80913 4.96657 -32.1152 27.2014 -32.1152 -6.21774 GPRESSAVG: 39591500 -12.0882 0.920234 25.9339 1.11388 5.77748 -29.9746 27.9749 -32.1912 -5.73232 TIMING: 39591500 CPU: 8341.84, 0.00933657/step Wall: 8341.84, 0.00933657/step, 26.9944 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39591500 1899.0525 10542.0635 6891.0121 86.0208 -81761.9229 630.1458 0.0000 0.0000 24216.1179 -37497.5103 307.7416 -61713.6282 -37314.9772 308.7144 343.3803 334.6610 349700.6036 -4.1759 -4.0144 PRESSURE: 39592000 134.054 50.9714 408.361 50.9714 -238.126 169.338 408.361 169.338 -114.144 GPRESSURE: 39592000 194.923 -11.549 486.322 109.214 -337.92 123.321 248.794 107.863 -4.19378 PRESSAVG: 39592000 16.6208 -36.1743 -6.98807 -36.1743 45.6669 -23.3638 -6.98807 -23.3638 0.135325 GPRESSAVG: 39592000 17.2477 -39.0945 -6.90209 -34.9458 46.1091 -24.7365 -8.2041 -22.764 -0.334565 TIMING: 39592000 CPU: 8346.48, 0.00927271/step Wall: 8346.48, 0.00927271/step, 26.8084 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39592000 1918.4619 10458.7226 6867.9884 96.5977 -81444.4738 482.9806 0.0000 0.0000 24402.4998 -37217.2228 310.1101 -61619.7226 -37034.6795 308.8816 -72.7388 -49.0636 349237.7219 20.8077 21.0074 PRESSURE: 39592500 79.0122 -19.4297 -401.388 -19.4297 59.3296 452.173 -401.388 452.173 -15.7766 GPRESSURE: 39592500 18.9977 -131.341 -315.28 33.6038 -1.62277 325.93 -226.026 471.328 149.906 PRESSAVG: 39592500 -39.0458 -13.5186 -35.8077 -13.5186 13.6213 42.6961 -35.8077 42.6961 16.3595 GPRESSAVG: 39592500 -38.9699 -12.5662 -34.2234 -13.6534 13.3094 42.1849 -35.3827 43.9971 13.8062 TIMING: 39592500 CPU: 8351.13, 0.00930455/step Wall: 8351.13, 0.00930455/step, 26.8992 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39592500 1916.5939 10473.0173 6893.2296 97.2576 -81536.3524 522.9633 0.0000 0.0000 24638.9257 -36994.3650 313.1147 -61633.2907 -36810.1670 310.5318 40.8551 55.7602 349888.0629 -3.0217 -3.9514 LDB: ============= START OF LOAD BALANCING ============== 8357.32 LDB: ============== END OF LOAD BALANCING =============== 8357.32 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8357.32 LDB: ============= START OF LOAD BALANCING ============== 8357.69 LDB: Largest compute 1576 load 0.043521 is 13.2% of average load 0.329396 LDB: Average compute 0.011253 is 3.4% of average load 0.329396 LDB: TIME 8357.69 LOAD: AVG 0.329396 MAX 0.352594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8357.69 LOAD: AVG 0.329396 MAX 0.352594 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8357.7 LOAD: AVG 0.329396 MAX 0.346989 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8357.7 LDB: =============== DONE WITH MIGRATION ================ 8357.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39593000 856.043 163.086 30.2855 163.086 238.829 -343.207 30.2855 -343.207 -136.052 GPRESSURE: 39593000 804.46 25.1213 124.037 324.826 244.965 -178.26 40.1227 -344.125 -82.4029 PRESSAVG: 39593000 -77.8204 59.3362 -26.9784 59.3362 20.3729 4.43133 -26.9784 4.43133 5.22943 GPRESSAVG: 39593000 -80.61 58.7178 -27.9424 58.5318 20.6677 3.01375 -26.8833 3.70017 4.32325 TIMING: 39593000 CPU: 8355.8, 0.0093359/step Wall: 8355.8, 0.0093359/step, 26.9885 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39593000 1939.5747 10545.3761 6889.2018 106.1958 -81822.7204 875.1305 0.0000 0.0000 24578.2653 -36888.9762 312.3438 -61467.2414 -36704.5133 311.4846 319.6068 322.3405 349950.7217 -17.4060 -18.5397 PRESSURE: 39593500 -81.4808 -131.164 -44.234 -131.164 -293.192 -217.928 -44.234 -217.928 -108.829 GPRESSURE: 39593500 -12.6546 -17.3163 17.0006 -121.124 -73.6676 -109.3 26.492 -140.57 -316.432 PRESSAVG: 39593500 -46.1924 52.5776 33.3422 52.5776 105.601 -14.7041 33.3422 -14.7041 -5.27837 GPRESSAVG: 39593500 -46.5482 52.6811 32.9858 51.3213 106.606 -12.5216 32.853 -13.6753 -5.55232 TIMING: 39593500 CPU: 8360.43, 0.00926431/step Wall: 8360.43, 0.00926431/step, 26.7803 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39593500 1926.5946 10498.3382 6900.7477 86.6169 -81606.8523 616.0561 0.0000 0.0000 24370.9235 -37207.5754 309.7089 -61578.4988 -37030.7155 311.3739 -161.1672 -134.2513 350363.2514 18.0434 18.1686 PRESSURE: 39594000 -246.576 -241.494 0.834854 -241.494 -226.843 237.173 0.834854 237.173 -69.0741 GPRESSURE: 39594000 -26.0424 -105.506 68.1955 -73.0517 -163.961 357.154 -86.3475 80.3585 -253.408 PRESSAVG: 39594000 -48.3475 29.7481 63.7601 29.7481 37.6061 -17.4501 63.7601 -17.4501 11.8575 GPRESSAVG: 39594000 -46.6774 31.3967 62.985 28.133 37.3678 -17.7056 62.1775 -15.8676 9.90562 TIMING: 39594000 CPU: 8365.08, 0.00929725/step Wall: 8365.08, 0.00929725/step, 26.8742 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39594000 1852.8011 10597.5211 6916.6464 80.7952 -81330.6190 431.5540 0.0000 0.0000 24443.3663 -37007.9348 310.6295 -61451.3011 -36832.6154 309.6370 -180.8310 -147.8037 349851.9577 0.3720 0.1987 PRESSURE: 39594500 -1044.62 11.7703 -172.057 11.7703 -749.995 -125.387 -172.057 -125.387 -439.113 GPRESSURE: 39594500 -880.733 83.331 58.4602 -104.682 -768.329 19.2157 -386.694 -490.636 -448.309 PRESSAVG: 39594500 -116.739 21.4622 13.1514 21.4622 127.275 -25.9664 13.1514 -25.9664 7.8505 GPRESSAVG: 39594500 -115.546 21.3777 12.2619 23.0172 128.467 -25.3909 11.63 -27.4798 8.71122 TIMING: 39594500 CPU: 8369.71, 0.0092633/step Wall: 8369.71, 0.0092633/step, 26.7748 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39594500 1917.4980 10618.3419 6952.6639 79.0818 -81142.4513 221.9383 0.0000 0.0000 24366.5465 -36986.3808 309.6532 -61352.9274 -36817.4264 310.7780 -744.5762 -699.1239 351869.6875 6.1291 7.2107 LDB: ============= START OF LOAD BALANCING ============== 8372.17 LDB: ============== END OF LOAD BALANCING =============== 8372.17 LDB: =============== DONE WITH MIGRATION ================ 8372.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8372.54 LDB: Largest compute 1084 load 0.040406 is 12.2% of average load 0.329968 LDB: Average compute 0.011262 is 3.4% of average load 0.329968 LDB: TIME 8372.54 LOAD: AVG 0.329968 MAX 0.358088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8372.54 LOAD: AVG 0.329968 MAX 0.358088 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8372.55 LOAD: AVG 0.329968 MAX 0.347461 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8372.55 LDB: =============== DONE WITH MIGRATION ================ 8372.55 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39595000 WRITING COORDINATES TO RESTART FILE AT STEP 39595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39595000 -484.708 -146.078 301.921 -146.078 -289.915 -183.755 301.921 -183.755 -39.7739 GPRESSURE: 39595000 -489.132 -57.4842 241.162 55.1602 -303.71 -299.268 95.9476 -108.246 1.31843 PRESSAVG: 39595000 -4.88701 34.6512 21.9819 34.6512 16.2948 -10.1159 21.9819 -10.1159 28.5958 GPRESSAVG: 39595000 -4.21567 35.4671 21.1529 33.8987 17.245 -10.2795 22.7151 -9.50087 27.708 TIMING: 39595000 CPU: 8374.39, 0.00936072/step Wall: 8374.39, 0.00936072/step, 27.0551 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39595000 1908.4626 10406.3299 6871.9645 94.8680 -81209.0761 371.5629 0.0000 0.0000 24439.1751 -37116.7131 310.5762 -61555.8882 -36947.8533 310.5665 -271.4658 -263.8412 349678.5879 13.3346 13.5791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39595000 PRESSURE: 39595500 -362.541 -219.474 44.9527 -219.474 111.319 -210.38 44.9527 -210.38 -4.56845 GPRESSURE: 39595500 -322.925 -310.3 147.835 -13.3434 198.78 -242.525 -27.3741 -224.464 -77.8479 PRESSAVG: 39595500 20.7244 -11.1577 -4.80693 -11.1577 -28.5455 -5.63234 -4.80693 -5.63234 16.6828 GPRESSAVG: 39595500 19.357 -10.2572 -4.23809 -12.5448 -28.5333 -5.11251 -5.64394 -8.17301 17.6558 TIMING: 39595500 CPU: 8379.07, 0.00936234/step Wall: 8379.07, 0.00936234/step, 27.0585 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39595500 1920.1271 10472.3950 6870.9907 100.4806 -81404.3674 540.8095 0.0000 0.0000 24407.6414 -37091.9231 310.1755 -61499.5645 -36918.3540 309.9827 -85.2637 -67.3310 349757.3352 2.9539 2.8265 PRESSURE: 39596000 51.4382 -168.606 -275.757 -168.606 79.7196 159.171 -275.757 159.171 -206.291 GPRESSURE: 39596000 41.0029 -229.695 -252.557 -79.0299 95.3984 139.842 -155.496 212.461 -145.086 PRESSAVG: 39596000 -54.4253 -11.4191 3.96886 -11.4191 -5.51099 -31.4837 3.96886 -31.4837 -14.0495 GPRESSAVG: 39596000 -55.0142 -14.0374 5.4768 -11.3351 -6.38946 -30.886 4.29641 -31.5775 -14.0518 TIMING: 39596000 CPU: 8383.71, 0.00928682/step Wall: 8383.71, 0.00928682/step, 26.8389 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39596000 1906.5519 10347.5069 6875.9327 97.7561 -81820.2051 685.2327 0.0000 0.0000 24380.0807 -37527.1442 309.8252 -61907.2249 -37347.6796 308.8098 -25.0443 -2.8948 349324.0374 -24.6619 -25.1518 LDB: ============= START OF LOAD BALANCING ============== 8387.11 LDB: ============== END OF LOAD BALANCING =============== 8387.11 LDB: =============== DONE WITH MIGRATION ================ 8387.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8387.48 LDB: Largest compute 3083 load 0.041560 is 12.6% of average load 0.329931 LDB: Average compute 0.011268 is 3.4% of average load 0.329931 LDB: TIME 8387.48 LOAD: AVG 0.329931 MAX 0.353499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8387.49 LOAD: AVG 0.329931 MAX 0.353499 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8387.49 LOAD: AVG 0.329931 MAX 0.347795 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8387.49 LDB: =============== DONE WITH MIGRATION ================ 8387.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39596500 165.327 225.921 85.5834 225.921 -80.6051 -168.957 85.5834 -168.957 102.402 GPRESSURE: 39596500 59.7155 77.2985 64.2984 179.331 2.45607 -133.844 89.7775 -74.4027 139.201 PRESSAVG: 39596500 -33.2708 -3.71947 -42.9988 -3.71947 81.3004 -32.7544 -42.9988 -32.7544 6.59149 GPRESSAVG: 39596500 -34.5463 -3.44437 -42.5333 -3.22625 82.4751 -33.2468 -42.0681 -33.96 6.59078 TIMING: 39596500 CPU: 8388.37, 0.0093073/step Wall: 8388.37, 0.0093073/step, 26.8968 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39596500 1864.9521 10389.3885 6889.6831 94.3077 -81632.4270 666.2775 0.0000 0.0000 24246.8411 -37480.9770 308.1320 -61727.8181 -37321.0224 308.0813 62.3748 67.1241 349115.8604 18.2070 18.1732 PRESSURE: 39597000 -552.104 128.343 288.866 128.343 -222.083 190.113 288.866 190.113 144.454 GPRESSURE: 39597000 -388.675 333.488 358.627 36.543 -171.758 242.006 268.926 -120.281 -25.9887 PRESSAVG: 39597000 -16.8259 -23.6493 -10.693 -23.6493 52.6362 0.560106 -10.693 0.560106 3.48217 GPRESSAVG: 39597000 -15.5543 -24.9894 -11.3429 -24.809 53.206 0.12651 -12.1924 -0.254403 2.23704 TIMING: 39597000 CPU: 8393.01, 0.00929535/step Wall: 8393.01, 0.00929535/step, 26.861 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39597000 1932.0705 10467.7620 6924.8640 97.0367 -81298.3562 521.2599 0.0000 0.0000 24405.8718 -36949.4913 310.1530 -61355.3631 -36765.6626 308.9960 -209.9108 -195.4737 350931.3425 13.0975 13.2963 PRESSURE: 39597500 -170.514 223.16 -16.1029 223.16 -153.913 -185.868 -16.1029 -185.868 -334.831 GPRESSURE: 39597500 -139.778 110.643 -257.628 138.353 -168.817 -100.147 71.9945 -282.742 -319.822 PRESSAVG: 39597500 -19.1598 9.41158 -2.78083 9.41158 47.9968 0.654373 -2.78083 0.654373 4.6269 GPRESSAVG: 39597500 -20.4556 8.84269 -3.48912 9.51681 49.7051 0.0647138 -0.32624 2.90739 4.52306 TIMING: 39597500 CPU: 8397.68, 0.00932683/step Wall: 8397.68, 0.00932683/step, 26.9507 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39597500 1918.5768 10519.1016 6851.8928 96.3942 -81508.4608 663.2918 0.0000 0.0000 24281.1759 -37178.0277 308.5683 -61459.2036 -36999.0309 310.5515 -219.7526 -209.4725 350155.2531 11.1546 11.2575 LDB: ============= START OF LOAD BALANCING ============== 8402.01 LDB: ============== END OF LOAD BALANCING =============== 8402.01 LDB: =============== DONE WITH MIGRATION ================ 8402.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8402.38 LDB: Largest compute 1536 load 0.041493 is 12.5% of average load 0.330654 LDB: Average compute 0.011270 is 3.4% of average load 0.330654 LDB: TIME 8402.39 LOAD: AVG 0.330654 MAX 0.357501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8402.39 LOAD: AVG 0.330654 MAX 0.357501 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8402.39 LOAD: AVG 0.330654 MAX 0.348524 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8402.39 LDB: =============== DONE WITH MIGRATION ================ 8402.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 39598000 -127.522 -267.238 172.057 -267.238 -146.986 64.2738 172.057 64.2738 199.435 GPRESSURE: 39598000 -194.055 -368.559 233.249 -46.1663 19.6566 -58.6231 -142.096 23.7139 101.399 PRESSAVG: 39598000 -43.7825 16.1942 -30.0447 16.1942 19.8201 -14.1366 -30.0447 -14.1366 -19.9053 GPRESSAVG: 39598000 -44.0619 17.337 -29.6678 15.3334 20.2268 -11.825 -31.3483 -13.3648 -20.716 TIMING: 39598000 CPU: 8402.34, 0.00931561/step Wall: 8402.34, 0.00931561/step, 26.9169 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39598000 1892.0810 10536.2318 6853.0194 87.0033 -81261.7420 397.9703 0.0000 0.0000 24040.0736 -37455.3626 305.5044 -61495.4362 -37287.3534 307.8931 -25.0245 -24.3330 349773.2478 -14.6226 -14.8504 PRESSURE: 39598500 158.805 -163.919 -148.881 -163.919 120.3 -46.6108 -148.881 -46.6108 100.414 GPRESSURE: 39598500 177.001 9.28897 -90.979 -72.2606 193.811 -54.2636 -163.974 -197.893 117.241 PRESSAVG: 39598500 -4.76234 -8.65303 -32.4162 -8.65303 2.08126 -35.3666 -32.4162 -35.3666 -11.9915 GPRESSAVG: 39598500 -4.27058 -7.72778 -33.7914 -9.11703 1.98643 -35.0714 -29.9432 -35.9675 -12.5926 TIMING: 39598500 CPU: 8406.99, 0.00930207/step Wall: 8406.99, 0.00930208/step, 26.8765 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39598500 1937.3857 10396.8353 6895.2979 99.7025 -81437.9037 815.0702 0.0000 0.0000 24308.6439 -36984.9681 308.9174 -61293.6119 -36808.5092 309.5982 126.5064 162.6841 349172.0849 -4.8909 -4.9589 PRESSURE: 39599000 72.3258 46.5017 -87.1373 46.5017 -476.484 197.57 -87.1373 197.57 193.539 GPRESSURE: 39599000 78.775 68.0318 29.7952 68.9992 -368.393 294.505 -147.611 -77.7781 129.46 PRESSAVG: 39599000 -22.1038 -1.72545 42.0235 -1.72545 58.6627 0.0579409 42.0235 0.0579409 -2.16347 GPRESSAVG: 39599000 -23.8342 -1.10067 42.986 -2.05152 58.1273 -0.857274 40.7543 1.22917 -3.38041 TIMING: 39599000 CPU: 8411.66, 0.00933893/step Wall: 8411.66, 0.00933893/step, 26.9817 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39599000 1882.8858 10580.3775 6885.3298 88.8527 -81281.9946 405.3639 0.0000 0.0000 24543.5646 -36895.6203 311.9028 -61439.1849 -36720.7636 311.0304 -70.2063 -53.3861 350959.7543 11.4651 10.3042 LDB: ============= START OF LOAD BALANCING ============== 8416.91 LDB: ============== END OF LOAD BALANCING =============== 8416.91 LDB: =============== DONE WITH MIGRATION ================ 8416.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8417.28 LDB: Largest compute 1118 load 0.039710 is 12.0% of average load 0.330142 LDB: Average compute 0.011266 is 3.4% of average load 0.330142 LDB: TIME 8417.28 LOAD: AVG 0.330142 MAX 0.355052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8417.28 LOAD: AVG 0.330142 MAX 0.355052 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8417.29 LOAD: AVG 0.330142 MAX 0.347961 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8417.29 LDB: =============== DONE WITH MIGRATION ================ 8417.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 39599500 -160.699 -137.721 36.8299 -137.721 230.722 91.3394 36.8299 91.3394 215.551 GPRESSURE: 39599500 -15.1595 -234.002 -58.2755 -82.8119 227.002 60.5285 -118.395 54.6772 151.593 PRESSAVG: 39599500 13.7511 -42.9879 8.47398 -42.9879 -54.8728 -14.7168 8.47398 -14.7168 7.45794 GPRESSAVG: 39599500 14.8284 -44.8566 9.18293 -40.2857 -54.8142 -14.2269 8.90216 -13.9978 6.15809 TIMING: 39599500 CPU: 8416.31, 0.00931755/step Wall: 8416.31, 0.00931755/step, 26.9187 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39599500 1926.5476 10518.1714 6899.6825 83.3990 -81471.6406 578.5418 0.0000 0.0000 24643.8802 -36821.4182 313.1776 -61465.2983 -36641.4715 310.7899 95.1915 121.1450 349653.9249 -11.2212 -11.2759 WRITING COORDINATES TO DCD FILE AT STEP 39600000 WRITING COORDINATES TO RESTART FILE AT STEP 39600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39600000 -339.909 -120.917 305.46 -120.917 31.2974 -80.045 305.46 -80.045 -39.3607 GPRESSURE: 39600000 -367.047 -130.07 320.024 -39.6031 106.953 -16.2675 238.568 31.9078 -33.2345 PRESSAVG: 39600000 -49.9309 -28.3393 4.22514 -28.3393 -2.63299 -27.6587 4.22514 -27.6587 -35.5716 GPRESSAVG: 39600000 -50.4787 -28.6486 3.82075 -26.2739 -1.68006 -29.011 3.37705 -27.0558 -35.225 TIMING: 39600000 CPU: 8420.98, 0.00933954/step Wall: 8420.98, 0.00933954/step, 26.9809 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39600000 1934.7242 10547.6858 6896.2910 84.9345 -81268.7810 346.8133 0.0000 0.0000 24434.6813 -37023.6509 310.5191 -61458.3322 -36842.2967 311.1678 -115.9907 -97.7761 351241.4768 -29.3785 -29.1279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39600000 PRESSURE: 39600500 194.464 -11.0566 -65.694 -11.0566 74.9696 92.601 -65.694 92.601 -126.724 GPRESSURE: 39600500 172.671 -63.0248 -12.9917 -17.5874 171.178 191.82 -31.4397 93.5617 -84.8945 PRESSAVG: 39600500 26.2717 -3.05858 26.171 -3.05858 12.5222 6.61177 26.171 6.61177 5.46751 GPRESSAVG: 39600500 26.488 -3.02557 26.1531 -2.66467 12.2528 7.1224 26.6334 7.45127 6.50484 TIMING: 39600500 CPU: 8425.65, 0.00932991/step Wall: 8425.65, 0.00932991/step, 26.9518 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39600500 1941.6960 10609.9298 6865.8903 97.3279 -81187.0356 416.7927 0.0000 0.0000 24512.0205 -36743.3784 311.5019 -61255.3989 -36568.8337 311.9261 47.5700 86.3183 351169.6939 14.7538 15.0819 LDB: ============= START OF LOAD BALANCING ============== 8431.81 LDB: ============== END OF LOAD BALANCING =============== 8431.81 LDB: =============== DONE WITH MIGRATION ================ 8431.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8432.19 LDB: Largest compute 3310 load 0.041595 is 12.6% of average load 0.330531 LDB: Average compute 0.011273 is 3.4% of average load 0.330531 LDB: TIME 8432.19 LOAD: AVG 0.330531 MAX 0.360226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8432.2 LOAD: AVG 0.330531 MAX 0.360226 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8432.2 LOAD: AVG 0.330531 MAX 0.348107 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8432.2 LDB: =============== DONE WITH MIGRATION ================ 8432.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39601000 110.482 49.0723 -37.857 49.0723 -72.0084 -122.129 -37.857 -122.129 285.346 GPRESSURE: 39601000 127.49 122.26 -92.1829 -8.7136 -137.63 -127.601 53.69 79.9293 379.521 PRESSAVG: 39601000 -24.1915 -4.4306 82.883 -4.4306 0.894085 14.7755 82.883 14.7755 13.1823 GPRESSAVG: 39601000 -24.1952 -5.49564 83.6613 -4.40192 1.73238 15.4634 82.544 15.0807 12.3971 TIMING: 39601000 CPU: 8430.3, 0.0093021/step Wall: 8430.3, 0.0093021/step, 26.8701 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39601000 1907.9109 10377.8763 6820.0466 85.1800 -81268.1917 648.3726 0.0000 0.0000 24511.7796 -36917.0256 311.4989 -61428.8053 -36728.4436 312.0455 107.9398 123.1268 350160.2874 -3.3717 -3.3552 PRESSURE: 39601500 170.351 200.458 -147.002 200.458 539.093 162.69 -147.002 162.69 98.192 GPRESSURE: 39601500 235.723 117.3 104.012 5.81973 461.042 265.828 -130.598 84.5916 213.387 PRESSAVG: 39601500 -14.2969 -39.8953 -28.1562 -39.8953 16.5714 24.4366 -28.1562 24.4366 -23.2907 GPRESSAVG: 39601500 -13.1462 -38.594 -28.2171 -40.5697 15.8909 23.503 -26.0078 23.4438 -22.8231 TIMING: 39601500 CPU: 8434.96, 0.00931774/step Wall: 8434.96, 0.00931774/step, 26.914 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39601500 1946.6003 10385.3116 6871.2139 97.1255 -81471.5811 623.5538 0.0000 0.0000 24465.9065 -37081.8696 310.9159 -61547.7761 -36904.0083 310.3835 269.2118 303.3841 350086.4718 -7.0054 -6.6928 PRESSURE: 39602000 -174.109 33.3956 -210.758 33.3956 -330.086 102.191 -210.758 102.191 -858.544 GPRESSURE: 39602000 -119.244 -205.013 -120.487 -47.4036 -251.566 -22.8119 -147.609 100.419 -969.334 PRESSAVG: 39602000 -6.21528 -60.2137 60.9761 -60.2137 54.6882 -60.721 60.9761 -60.721 13.114 GPRESSAVG: 39602000 -5.46918 -60.8433 59.3963 -58.5491 54.2176 -59.0297 62.557 -60.5301 14.444 TIMING: 39602000 CPU: 8439.58, 0.00924501/step Wall: 8439.58, 0.00924501/step, 26.7027 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39602000 1961.4969 10484.9255 6876.8735 93.1336 -81247.7564 431.2083 0.0000 0.0000 24198.6738 -37201.4448 307.5199 -61400.1186 -37033.3064 310.0902 -454.2464 -446.7143 350452.2869 20.5290 21.0642 PRESSURE: 39602500 199.412 -7.34097 -234.659 -7.34097 290.273 -256.279 -234.659 -256.279 -144.038 GPRESSURE: 39602500 158.339 -29.7243 -112.519 39.1555 368.855 -383.066 -160.343 -80.509 -143.503 PRESSAVG: 39602500 -19.5223 11.4227 12.069 11.4227 55.8654 53.5007 12.069 53.5007 -20.2263 GPRESSAVG: 39602500 -20.1662 12.2409 12.4756 11.3238 54.7386 52.5267 13.2598 54.8957 -19.8489 TIMING: 39602500 CPU: 8444.21, 0.00926061/step Wall: 8444.21, 0.00926061/step, 26.7464 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39602500 1891.6125 10464.6976 6887.9134 78.2884 -81432.1371 494.0455 0.0000 0.0000 24491.9826 -37123.5972 311.2473 -61615.5798 -36938.6701 310.0025 115.2159 127.8969 349976.5859 5.3723 4.9078 LDB: ============= START OF LOAD BALANCING ============== 8446.68 LDB: ============== END OF LOAD BALANCING =============== 8446.68 LDB: =============== DONE WITH MIGRATION ================ 8446.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8447.05 LDB: Largest compute 1030 load 0.040276 is 12.2% of average load 0.329794 LDB: Average compute 0.011248 is 3.4% of average load 0.329794 LDB: TIME 8447.05 LOAD: AVG 0.329794 MAX 0.35132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8447.05 LOAD: AVG 0.329794 MAX 0.35132 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8447.05 LOAD: AVG 0.329794 MAX 0.347617 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8447.06 LDB: =============== DONE WITH MIGRATION ================ 8447.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 39603000 212.275 336.526 199.535 336.526 -73.8492 -38.6971 199.535 -38.6971 -653.938 GPRESSURE: 39603000 239.116 390.639 195.972 290.732 -230.623 -39.8979 165.188 38.7424 -506.413 PRESSAVG: 39603000 -35.6883 13.1408 -23.4705 13.1408 13.5045 11.848 -23.4705 11.848 3.695 GPRESSAVG: 39603000 -35.578 13.7749 -24.4312 10.7993 15.2883 12.3163 -21.9151 10.9108 2.96075 TIMING: 39603000 CPU: 8448.86, 0.00929767/step Wall: 8448.86, 0.00929766/step, 26.8522 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39603000 1902.2728 10550.8812 6908.1773 78.0357 -81371.8656 461.8538 0.0000 0.0000 24612.3610 -36858.2837 312.7771 -61470.6448 -36679.4974 310.5014 -171.8375 -165.9732 349144.7658 -6.1629 -5.7763 PRESSURE: 39603500 -725.175 122.77 -114.474 122.77 -11.7267 -310.63 -114.474 -310.63 -164.372 GPRESSURE: 39603500 -732.848 112.57 -274.379 32.1129 -19.2259 -147.279 6.22779 -380.905 -110.194 PRESSAVG: 39603500 1.18985 31.1595 11.5634 31.1595 27.6051 -36.4392 11.5634 -36.4392 -7.76345 GPRESSAVG: 39603500 1.01401 29.1096 11.1394 33.3326 26.6145 -35.7659 10.825 -35.6778 -7.41704 TIMING: 39603500 CPU: 8453.52, 0.00931749/step Wall: 8453.52, 0.00931749/step, 26.9081 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39603500 1898.6035 10472.9097 6930.2673 84.3830 -81496.8974 566.3423 0.0000 0.0000 24361.2745 -37183.1172 309.5862 -61544.3917 -37006.9888 310.5210 -300.4243 -287.4228 350414.1780 7.0105 6.7371 PRESSURE: 39604000 -123.51 -207.096 138.244 -207.096 177.802 179.698 138.244 179.698 54.0586 GPRESSURE: 39604000 -13.5006 -262.052 70.6549 -147.457 190.667 142.681 189.343 55.2146 -61.8165 PRESSAVG: 39604000 17.0684 -77.9682 35.9163 -77.9682 -38.5053 -30.0812 35.9163 -30.0812 -9.78627 GPRESSAVG: 39604000 18.1215 -79.871 34.4251 -79.6387 -37.5558 -32.5696 35.5574 -29.6392 -9.34485 TIMING: 39604000 CPU: 8458.2, 0.00935897/step Wall: 8458.2, 0.00935897/step, 27.0266 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39604000 1933.5041 10473.4492 6894.5553 87.1606 -81527.4374 589.2737 0.0000 0.0000 24172.3517 -37377.1428 307.1854 -61549.4945 -37204.3830 310.1014 36.1169 38.4500 349078.4833 -10.4077 -9.5931 LDB: ============= START OF LOAD BALANCING ============== 8461.59 LDB: ============== END OF LOAD BALANCING =============== 8461.59 LDB: =============== DONE WITH MIGRATION ================ 8461.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8461.97 LDB: Largest compute 454 load 0.043311 is 13.1% of average load 0.329581 LDB: Average compute 0.011245 is 3.4% of average load 0.329581 LDB: TIME 8461.97 LOAD: AVG 0.329581 MAX 0.356573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8461.97 LOAD: AVG 0.329581 MAX 0.356573 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8461.97 LOAD: AVG 0.329581 MAX 0.347295 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8461.98 LDB: =============== DONE WITH MIGRATION ================ 8461.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 39604500 -276.397 -157.369 340.563 -157.369 -402.376 16.3208 340.563 16.3208 122.919 GPRESSURE: 39604500 -341.756 -108.19 305.154 -278.244 -329.552 107.346 229.145 204.658 192.2 PRESSAVG: 39604500 -53.5695 -33.1353 20.615 -33.1353 22.1602 -31.6459 20.615 -31.6459 -9.71658 GPRESSAVG: 39604500 -53.8294 -32.1065 22.6376 -34.2166 24.0682 -31.7283 20.6968 -31.69 -9.92508 TIMING: 39604500 CPU: 8462.88, 0.0093644/step Wall: 8462.88, 0.0093644/step, 27.041 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39604500 1917.8238 10432.5847 6825.3298 88.9594 -81526.7963 555.2526 0.0000 0.0000 24434.9275 -37271.9184 310.5222 -61706.8459 -37100.9726 308.4191 -185.2845 -159.7026 350698.4552 -13.7086 -13.2288 WRITING COORDINATES TO DCD FILE AT STEP 39605000 WRITING COORDINATES TO RESTART FILE AT STEP 39605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39605000 35.6981 -232.584 -150.343 -232.584 -175.473 -132.653 -150.343 -132.653 -366.151 GPRESSURE: 39605000 33.289 -72.0765 -190.508 -198.857 -121.246 -188.305 -196.684 -167.5 -350.019 PRESSAVG: 39605000 -4.49378 -24.1905 -45.5216 -24.1905 15.4164 51.5986 -45.5216 51.5986 8.93454 GPRESSAVG: 39605000 -4.11049 -24.7584 -47.4418 -21.7511 13.93 51.2839 -45.2331 51.7731 8.57596 TIMING: 39605000 CPU: 8467.58, 0.00940224/step Wall: 8467.58, 0.00940224/step, 27.149 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39605000 1891.1744 10356.1059 6888.9849 89.7211 -81408.0236 411.5123 0.0000 0.0000 24370.2994 -37400.2255 309.7009 -61770.5249 -37215.3538 309.0931 -168.6420 -145.9920 348974.2177 6.6191 6.1318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39605000 PRESSURE: 39605500 29.3501 155.558 206.629 155.558 -416.478 107.125 206.629 107.125 378.611 GPRESSURE: 39605500 31.0866 196.646 121.499 41.1981 -319.883 -129.458 351.597 154.164 331.305 PRESSAVG: 39605500 53.9709 -25.7414 -14.9503 -25.7414 -12.5286 -38.1828 -14.9503 -38.1828 -3.71319 GPRESSAVG: 39605500 54.1277 -23.943 -14.7106 -25.475 -11.5105 -40.1492 -10.65 -36.8443 -2.59649 TIMING: 39605500 CPU: 8472.26, 0.00936175/step Wall: 8472.26, 0.00936175/step, 27.0307 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39605500 1881.7847 10362.4728 6868.7061 87.2402 -81350.4210 406.2347 0.0000 0.0000 24306.0332 -37437.9492 308.8842 -61743.9824 -37257.4255 308.6927 -2.8390 14.1697 348148.7457 12.5764 13.3402 LDB: ============= START OF LOAD BALANCING ============== 8476.57 LDB: ============== END OF LOAD BALANCING =============== 8476.57 LDB: =============== DONE WITH MIGRATION ================ 8476.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8476.95 LDB: Largest compute 3083 load 0.043696 is 13.3% of average load 0.328496 LDB: Average compute 0.011287 is 3.4% of average load 0.328496 LDB: TIME 8476.95 LOAD: AVG 0.328496 MAX 0.354533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8476.95 LOAD: AVG 0.328496 MAX 0.354533 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8476.95 LOAD: AVG 0.328496 MAX 0.346328 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8476.96 LDB: =============== DONE WITH MIGRATION ================ 8476.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 39606000 10.1944 13.5419 -85.4806 13.5419 386.736 196.328 -85.4806 196.328 410.703 GPRESSURE: 39606000 107.953 7.90937 -151.673 -202.721 451.868 237.461 -183.01 138.01 274.659 PRESSAVG: 39606000 -46.5185 -10.2388 -29.6199 -10.2388 37.7447 31.7483 -29.6199 31.7483 -15.1756 GPRESSAVG: 39606000 -46.0452 -9.08835 -30.4354 -10.6842 37.6766 31.0679 -30.822 31.1267 -13.9544 TIMING: 39606000 CPU: 8476.92, 0.00930873/step Wall: 8476.92, 0.00930873/step, 26.8764 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39606000 1934.5918 10444.7301 6857.1992 96.2420 -81847.0762 804.9287 0.0000 0.0000 24262.6932 -37446.6912 308.3335 -61709.3844 -37260.2537 308.9470 269.2109 278.1599 348784.1318 -7.9831 -7.4410 PRESSURE: 39606500 -676.702 214.666 153.64 214.666 -606.068 -11.5216 153.64 -11.5216 -276.882 GPRESSURE: 39606500 -640.545 153.768 97.5437 148.773 -462.531 -100.243 208.303 119.195 -402.833 PRESSAVG: 39606500 -34.9502 -43.5299 -62.0043 -43.5299 25.3239 77.7663 -62.0043 77.7663 8.29594 GPRESSAVG: 39606500 -36.2847 -43.4492 -64.4109 -42.1835 27.1471 78.4326 -61.6774 78.7385 5.96749 TIMING: 39606500 CPU: 8481.6, 0.00936063/step Wall: 8481.6, 0.00936063/step, 27.0249 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39606500 1928.5533 10433.2068 6881.2603 102.7604 -81623.9930 561.1552 0.0000 0.0000 24520.0257 -37197.0314 311.6037 -61717.0570 -37013.0974 308.8918 -519.8841 -501.9696 350475.9549 -0.4435 -1.0567 PRESSURE: 39607000 19.196 129.969 -52.8012 129.969 -103.033 -47.4444 -52.8012 -47.4444 -115.704 GPRESSURE: 39607000 -84.2163 100.971 -289.72 273.16 -8.36639 -41.8585 187.634 -28.383 -63.6135 PRESSAVG: 39607000 -21.7793 8.45401 -26.2212 8.45401 5.79807 -20.0777 -26.2212 -20.0777 -5.50854 GPRESSAVG: 39607000 -22.3988 8.43619 -27.0763 10.4368 5.47401 -18.4245 -26.994 -20.8184 -4.90599 TIMING: 39607000 CPU: 8486.24, 0.0092756/step Wall: 8486.24, 0.0092756/step, 26.7781 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39607000 1917.2405 10476.5528 6873.2943 90.1765 -81165.6046 395.3752 0.0000 0.0000 24255.5339 -37157.4314 308.2425 -61412.9653 -36989.4928 309.9366 -66.5136 -52.0654 349813.1824 -7.1632 -7.2769 LDB: ============= START OF LOAD BALANCING ============== 8491.48 LDB: ============== END OF LOAD BALANCING =============== 8491.48 LDB: =============== DONE WITH MIGRATION ================ 8491.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8491.85 LDB: Largest compute 3020 load 0.043340 is 13.1% of average load 0.330772 LDB: Average compute 0.011301 is 3.4% of average load 0.330772 LDB: TIME 8491.86 LOAD: AVG 0.330772 MAX 0.351968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8491.86 LOAD: AVG 0.330772 MAX 0.351968 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8491.86 LOAD: AVG 0.330772 MAX 0.348642 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8491.86 LDB: =============== DONE WITH MIGRATION ================ 8491.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 39607500 -74.3437 251.646 -4.76366 251.646 -8.21889 -37.7948 -4.76366 -37.7948 14.2145 GPRESSURE: 39607500 8.73582 344.195 -31.7969 148.231 72.2906 18.9527 -46.7421 -43.7239 -127.1 PRESSAVG: 39607500 -52.6379 1.49917 22.3158 1.49917 0.542651 -17.9521 22.3158 -17.9521 8.8687 GPRESSAVG: 39607500 -53.2527 1.23234 24.4791 1.25198 0.825156 -19.4035 22.5766 -18.8428 9.23184 TIMING: 39607500 CPU: 8490.89, 0.00929776/step Wall: 8490.89, 0.00929776/step, 26.8408 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39607500 1846.7107 10503.2278 6907.4232 83.5363 -81502.3664 536.0630 0.0000 0.0000 24355.1857 -37270.2197 309.5089 -61625.4054 -37089.1911 309.5216 -22.7827 -15.3578 350305.9491 -14.4089 -14.3986 PRESSURE: 39608000 -176.162 153.226 -231.053 153.226 -145.261 39.8003 -231.053 39.8003 -439.548 GPRESSURE: 39608000 -106.404 239.743 -218.918 140.726 -254.173 -50.379 -239.25 178.585 -402.994 PRESSAVG: 39608000 23.0855 -24.7069 -16.449 -24.7069 16.8446 -23.1867 -16.449 -23.1867 30.7382 GPRESSAVG: 39608000 22.5204 -22.8778 -16.6357 -23.8809 17.6979 -21.6597 -16.1423 -24.4331 30.3202 TIMING: 39608000 CPU: 8495.54, 0.00931635/step Wall: 8495.54, 0.00931635/step, 26.8932 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39608000 1904.0761 10485.7603 6869.8296 93.2657 -80917.3923 441.8037 0.0000 0.0000 24459.6290 -36663.0279 310.8361 -61122.6569 -36487.2416 310.4813 -253.6571 -254.5235 351806.4542 23.5561 23.5128 PRESSURE: 39608500 -692.408 10.5652 16.7903 10.5652 -324.729 42.2369 16.7903 42.2369 79.3887 GPRESSURE: 39608500 -584.052 -85.6409 -127.068 -10.0055 -410.963 -48.0479 83.6802 40.0408 69.4529 PRESSAVG: 39608500 -56.0379 46.2907 13.0302 46.2907 59.5937 5.63745 13.0302 5.63745 10.1218 GPRESSAVG: 39608500 -54.882 47.3275 13.3351 45.137 59.3634 7.30407 13.122 8.60318 9.28031 TIMING: 39608500 CPU: 8500.18, 0.00927479/step Wall: 8500.18, 0.00927478/step, 26.7719 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39608500 1973.4145 10352.8286 6899.2377 92.1758 -81062.0213 451.3350 0.0000 0.0000 24437.1084 -36855.9215 310.5500 -61293.0299 -36672.9918 311.1037 -312.5828 -308.5207 349905.1634 4.5592 4.5872 LDB: ============= START OF LOAD BALANCING ============== 8506.39 LDB: ============== END OF LOAD BALANCING =============== 8506.39 LDB: =============== DONE WITH MIGRATION ================ 8506.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8506.76 LDB: Largest compute 3020 load 0.040544 is 12.4% of average load 0.328043 LDB: Average compute 0.011252 is 3.4% of average load 0.328043 LDB: TIME 8506.77 LOAD: AVG 0.328043 MAX 0.357998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8506.77 LOAD: AVG 0.328043 MAX 0.357998 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8506.77 LOAD: AVG 0.328043 MAX 0.345542 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8506.78 LDB: =============== DONE WITH MIGRATION ================ 8506.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 39609000 -219.923 213.199 -9.65073 213.199 -64.7 -67.4485 -9.65073 -67.4485 -217.173 GPRESSURE: 39609000 -114.95 195.379 93.9461 287.625 -25.9871 -97.1598 158.247 29.0006 -282.999 PRESSAVG: 39609000 -78.4886 26.6832 57.9774 26.6832 60.735 -26.0764 57.9774 -26.0764 -7.92186 GPRESSAVG: 39609000 -78.3172 26.3482 59.3479 23.8158 59.1817 -26.8089 60.9373 -24.8946 -7.16689 TIMING: 39609000 CPU: 8504.87, 0.00938572/step Wall: 8504.87, 0.00938572/step, 27.0908 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39609000 1944.5168 10542.3085 6886.7019 106.5466 -81145.2484 360.1765 0.0000 0.0000 24420.6280 -36884.3701 310.3405 -61304.9981 -36712.1718 312.0361 -167.2653 -141.3122 349869.6810 -8.5585 -8.7675 PRESSURE: 39609500 -488.873 24.9649 55.5824 24.9649 -206.928 -143.579 55.5824 -143.579 -97.1127 GPRESSURE: 39609500 -585.421 293.237 45.5779 69.8762 -65.7965 -19.0923 236.533 -3.36988 -118.782 PRESSAVG: 39609500 34.9798 -44.1575 41.2966 -44.1575 11.2424 17.164 41.2966 17.164 8.59245 GPRESSAVG: 39609500 33.7453 -44.7921 40.8281 -42.5272 11.7146 17.2984 41.8878 15.955 8.19813 TIMING: 39609500 CPU: 8509.54, 0.00933952/step Wall: 8509.54, 0.00933952/step, 26.9562 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39609500 1927.8474 10460.1728 6891.1169 94.2675 -81374.7111 410.9381 0.0000 0.0000 24412.5142 -37177.8542 310.2374 -61590.3684 -36997.9428 310.8719 -264.3046 -256.6662 349079.8378 18.2715 17.8860 WRITING COORDINATES TO DCD FILE AT STEP 39610000 WRITING COORDINATES TO RESTART FILE AT STEP 39610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39610000 408.173 -166.659 -174.346 -166.659 -22.8207 147.016 -174.346 147.016 238.179 GPRESSURE: 39610000 499.31 -271.715 15.2663 -276.787 44.0737 63.954 -31.9966 78.9233 177.471 PRESSAVG: 39610000 6.69932 -25.9807 -44.6791 -25.9807 -14.4166 -15.8567 -44.6791 -15.8567 6.73622 GPRESSAVG: 39610000 6.50778 -25.4772 -45.9827 -24.0257 -14.4984 -16.2176 -44.7874 -14.2554 7.22482 TIMING: 39610000 CPU: 8514.2, 0.00931115/step Wall: 8514.2, 0.00931115/step, 26.873 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39610000 1822.4155 10378.1554 6901.5975 87.6853 -81585.5311 620.1008 0.0000 0.0000 24640.2045 -37135.3720 313.1309 -61775.5766 -36958.0830 309.1588 207.8438 240.2851 348942.7405 -0.3270 -0.2553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39610000 PRESSURE: 39610500 -207.384 -59.4507 -74.3833 -59.4507 260.57 -23.5678 -74.3833 -23.5678 68.9213 GPRESSURE: 39610500 -2.78592 -163.858 45.7647 -149.59 107.041 -61.3955 -155.448 61.7542 121.396 PRESSAVG: 39610500 -25.8851 -27.794 -3.02067 -27.794 -14.6997 57.9586 -3.02067 57.9586 -31.8901 GPRESSAVG: 39610500 -24.3847 -28.7929 -2.23017 -29.6457 -15.9471 57.365 -5.41788 59.3333 -30.8702 TIMING: 39610500 CPU: 8518.85, 0.00929307/step Wall: 8518.85, 0.00929307/step, 26.8195 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39610500 1895.8259 10475.7747 6888.9314 92.2687 -81340.1969 529.2733 0.0000 0.0000 24326.0179 -37132.1051 309.1382 -61458.1230 -36952.5411 309.6559 40.7025 75.2172 348976.8616 -24.1583 -23.7340 LDB: ============= START OF LOAD BALANCING ============== 8521.31 LDB: ============== END OF LOAD BALANCING =============== 8521.31 LDB: =============== DONE WITH MIGRATION ================ 8521.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8521.69 LDB: Largest compute 3084 load 0.041997 is 12.7% of average load 0.330301 LDB: Average compute 0.011295 is 3.4% of average load 0.330301 LDB: TIME 8521.69 LOAD: AVG 0.330301 MAX 0.362941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8521.69 LOAD: AVG 0.330301 MAX 0.362941 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8521.7 LOAD: AVG 0.330301 MAX 0.348153 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8521.7 LDB: =============== DONE WITH MIGRATION ================ 8521.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39611000 -189.104 75.6037 174.665 75.6037 -350.592 93.1848 174.665 93.1848 -155.316 GPRESSURE: 39611000 -190.018 151.727 245.324 -22.6859 -320.855 201.852 166.282 105.47 -204.257 PRESSAVG: 39611000 -22.0893 35.4211 32.1745 35.4211 27.8472 -5.36969 32.1745 -5.36969 1.06131 GPRESSAVG: 39611000 -23.5268 35.138 33.1396 36.2041 28.6552 -5.91375 32.5932 -5.78505 0.261395 TIMING: 39611000 CPU: 8523.52, 0.00934909/step Wall: 8523.52, 0.00934909/step, 26.9799 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39611000 1951.4312 10570.8670 6901.1904 92.3089 -81252.8426 565.7335 0.0000 0.0000 24284.8500 -36886.4615 308.6150 -61171.3116 -36721.4858 310.3712 -231.6708 -238.3768 351172.7046 2.2731 1.7966 PRESSURE: 39611500 461.528 -118.752 -292.465 -118.752 -398.992 -124.646 -292.465 -124.646 6.60934 GPRESSURE: 39611500 400.083 -42.3953 -146.208 20.8347 -323.373 -163.196 -231.115 -114.25 5.69288 PRESSAVG: 39611500 2.41093 13.0122 -48.9583 13.0122 11.6427 19.3288 -48.9583 19.3288 -14.1127 GPRESSAVG: 39611500 1.03723 14.1515 -49.6989 13.7679 9.2618 19.5244 -48.0487 19.769 -13.5184 TIMING: 39611500 CPU: 8528.16, 0.00928361/step Wall: 8528.16, 0.00928361/step, 26.7897 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39611500 1895.4783 10462.3594 6942.2430 94.3014 -81526.3699 632.8914 0.0000 0.0000 24466.5972 -37032.4992 310.9247 -61499.0964 -36854.0445 310.2623 23.0486 27.4676 350955.9397 -0.0197 -1.0731 PRESSURE: 39612000 405.503 -521.355 109.149 -521.355 719.556 161.975 109.149 161.975 -297.071 GPRESSURE: 39612000 346.389 -347.09 126.014 -467.102 735.09 250.271 57.6988 242.221 -197.075 PRESSAVG: 39612000 -59.2978 -18.6519 36.4212 -18.6519 48.5822 29.6365 36.4212 29.6365 -0.235766 GPRESSAVG: 39612000 -60.1844 -19.6028 36.6533 -19.3307 48.9374 31.1624 36.3239 28.9823 -0.0583688 TIMING: 39612000 CPU: 8532.79, 0.00925306/step Wall: 8532.79, 0.00925306/step, 26.7002 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39612000 1951.9764 10377.9961 6903.0112 83.1232 -81557.3726 768.2030 0.0000 0.0000 24445.3641 -37027.6986 310.6549 -61473.0627 -36844.3603 310.5001 275.9962 294.8012 350481.3134 -3.6505 -3.7685 LDB: ============= START OF LOAD BALANCING ============== 8536.17 LDB: ============== END OF LOAD BALANCING =============== 8536.17 LDB: =============== DONE WITH MIGRATION ================ 8536.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8536.54 LDB: Largest compute 3020 load 0.040066 is 12.1% of average load 0.330235 LDB: Average compute 0.011288 is 3.4% of average load 0.330235 LDB: TIME 8536.54 LOAD: AVG 0.330235 MAX 0.353858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8536.54 LOAD: AVG 0.330235 MAX 0.353858 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8536.54 LOAD: AVG 0.330235 MAX 0.347837 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8536.55 LDB: =============== DONE WITH MIGRATION ================ 8536.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 39612500 269.93 229.858 -97.7462 229.858 290.424 332.52 -97.7462 332.52 127.268 GPRESSURE: 39612500 291.973 353.779 -8.26745 143.986 211.526 308.064 -80.6789 251.358 218.669 PRESSAVG: 39612500 -20.6986 -71.7209 0.99471 -71.7209 56.0673 37.7774 0.99471 37.7774 1.22604 GPRESSAVG: 39612500 -18.9328 -71.1067 1.82233 -70.2113 54.8912 36.3124 -0.800442 39.4097 0.640711 TIMING: 39612500 CPU: 8537.41, 0.00923924/step Wall: 8537.41, 0.00923924/step, 26.6591 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39612500 1904.9068 10361.1509 6958.5812 85.2161 -81468.5112 806.1534 0.0000 0.0000 24120.9529 -37231.5498 306.5322 -61352.5028 -37071.7791 309.5181 229.2074 240.7226 349857.7687 12.1982 12.1997 PRESSURE: 39613000 85.1899 20.6878 181.833 20.6878 92.8236 78.1953 181.833 78.1953 -281.894 GPRESSURE: 39613000 86.7775 28.2073 195.676 37.3109 98.5375 10.7234 216.926 117.77 -334.956 PRESSAVG: 39613000 -49.4221 -27.0505 -22.7158 -27.0505 35.6725 18.084 -22.7158 18.084 19.4379 GPRESSAVG: 39613000 -52.2838 -27.5395 -25.403 -27.8554 36.4272 19.7232 -20.4453 18.3955 19.8271 TIMING: 39613000 CPU: 8542.02, 0.0092285/step Wall: 8542.02, 0.0092285/step, 26.6268 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39613000 1868.4227 10448.1937 6813.1492 95.6066 -81364.0627 652.0655 0.0000 0.0000 24302.0877 -37184.5374 308.8341 -61486.6251 -37011.2602 309.3661 -34.6267 -49.8803 350103.4069 1.8961 1.3235 PRESSURE: 39613500 -399.651 38.8819 -39.3543 38.8819 38.7225 -52.0832 -39.3543 -52.0832 -528.143 GPRESSURE: 39613500 -325.853 201.171 -4.03265 -60.642 -41.9989 -123.593 -122.994 -109.634 -499.067 PRESSAVG: 39613500 44.7896 10.8329 -31.0407 10.8329 64.8628 -22.3286 -31.0407 -22.3286 0.745437 GPRESSAVG: 39613500 44.538 9.04787 -31.408 12.561 64.5491 -22.4783 -30.1614 -21.5359 1.21147 TIMING: 39613500 CPU: 8546.68, 0.00931811/step Wall: 8546.68, 0.00931811/step, 26.884 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39613500 1904.3085 10517.5183 6882.2200 91.0204 -81554.9227 632.0319 0.0000 0.0000 24606.2084 -36921.6153 312.6989 -61527.8237 -36740.1614 309.6265 -296.3573 -288.9730 350573.9060 36.7993 36.7662 LDB: ============= START OF LOAD BALANCING ============== 8551 LDB: ============== END OF LOAD BALANCING =============== 8551 LDB: =============== DONE WITH MIGRATION ================ 8551 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8551.38 LDB: Largest compute 3020 load 0.040750 is 12.4% of average load 0.329519 LDB: Average compute 0.011257 is 3.4% of average load 0.329519 LDB: TIME 8551.38 LOAD: AVG 0.329519 MAX 0.354455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8551.38 LOAD: AVG 0.329519 MAX 0.354455 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8551.39 LOAD: AVG 0.329519 MAX 0.346687 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8551.39 LDB: =============== DONE WITH MIGRATION ================ 8551.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 39614000 80.8699 17.0744 151.034 17.0744 -229.941 57.8923 151.034 57.8923 476.701 GPRESSURE: 39614000 187.96 174.49 147.477 -62.1639 -178.402 148.478 159.288 53.0997 349.545 PRESSAVG: 39614000 44.5868 39.4574 27.2261 39.4574 -33.0795 28.1136 27.2261 28.1136 -13.671 GPRESSAVG: 39614000 45.4048 40.9052 27.8033 39.6916 -32.2524 27.9704 26.3016 27.8417 -14.2477 TIMING: 39614000 CPU: 8551.35, 0.00933409/step Wall: 8551.35, 0.00933409/step, 26.9289 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39614000 1870.3916 10433.2907 6905.8560 95.5738 -81351.4632 613.1767 0.0000 0.0000 24329.0397 -37104.1348 309.1766 -61433.1744 -36936.1048 310.3577 109.2098 119.7008 349922.5462 -0.7212 -0.3651 PRESSURE: 39614500 -365.307 -149.18 209.462 -149.18 -460.401 115.483 209.462 115.483 -48.4895 GPRESSURE: 39614500 -349.104 -242.014 333.158 -261.732 -234.405 51.8995 268.48 253.025 -128.167 PRESSAVG: 39614500 -55.7874 76.4088 121.884 76.4088 56.8468 7.66232 121.884 7.66232 15.1958 GPRESSAVG: 39614500 -56.3685 76.4611 120.205 78.3472 57.414 7.33824 123.914 6.04573 14.8902 TIMING: 39614500 CPU: 8555.99, 0.00928421/step Wall: 8555.99, 0.00928421/step, 26.7837 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39614500 1976.7049 10450.4580 6883.9094 87.2016 -81230.2554 412.9956 0.0000 0.0000 24443.4273 -36975.5586 310.6303 -61418.9859 -36791.2483 310.2593 -291.3993 -237.2253 349844.6621 5.4184 5.3119 WRITING COORDINATES TO DCD FILE AT STEP 39615000 WRITING COORDINATES TO RESTART FILE AT STEP 39615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39615000 329.577 134.128 239.494 134.128 174.456 -105.863 239.494 -105.863 -339.529 GPRESSURE: 39615000 393.62 115.49 236.282 100.583 227.508 -107.825 104.876 -324.075 -401.409 PRESSAVG: 39615000 -10.7162 15.1888 4.76956 15.1888 8.74618 -41.0905 4.76956 -41.0905 -10.8162 GPRESSAVG: 39615000 -9.93904 15.7711 5.97686 15.5065 11.9897 -40.1306 5.41874 -38.3909 -10.5115 TIMING: 39615000 CPU: 8560.64, 0.00929015/step Wall: 8560.64, 0.00929015/step, 26.7995 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39615000 1829.1175 10378.3216 6891.9283 83.5853 -81313.4665 552.5450 0.0000 0.0000 24169.7921 -37408.1766 307.1529 -61577.9687 -37235.2755 310.0589 54.8342 73.2394 349913.8452 -4.2621 -2.8203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39615000 LDB: ============= START OF LOAD BALANCING ============== 8565.87 LDB: ============== END OF LOAD BALANCING =============== 8565.87 LDB: =============== DONE WITH MIGRATION ================ 8565.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8566.24 LDB: Largest compute 3020 load 0.041386 is 12.6% of average load 0.328303 LDB: Average compute 0.011238 is 3.4% of average load 0.328303 LDB: TIME 8566.24 LOAD: AVG 0.328303 MAX 0.35049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8566.24 LOAD: AVG 0.328303 MAX 0.35049 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8566.25 LOAD: AVG 0.328303 MAX 0.345884 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8566.25 LDB: =============== DONE WITH MIGRATION ================ 8566.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 39615500 -448.251 43.5036 33.6709 43.5036 -153.653 -341.418 33.6709 -341.418 410.977 GPRESSURE: 39615500 -372.907 115.133 102.999 -61.0589 -50.2893 -225.018 42.6516 -141.827 298.493 PRESSAVG: 39615500 87.1855 -3.17299 -3.23074 -3.17299 -12.2424 42.0285 -3.23074 42.0285 -14.625 GPRESSAVG: 39615500 86.1005 -2.99424 -2.88157 -2.41735 -11.362 41.331 -1.65338 41.4032 -14.7917 TIMING: 39615500 CPU: 8565.27, 0.00927465/step Wall: 8565.27, 0.00927465/step, 26.7535 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39615500 1932.1498 10422.3559 6929.7223 75.5508 -81511.8958 618.6076 0.0000 0.0000 24513.2239 -37020.2856 311.5172 -61533.5095 -36838.5274 309.7472 -63.6423 -41.5675 349934.0027 20.1060 19.9822 PRESSURE: 39616000 380.19 118.156 100.824 118.156 -104.677 -12.6935 100.824 -12.6935 535.953 GPRESSURE: 39616000 499.648 111.544 133.123 -33.0913 -97.4955 -4.73282 76.98 -61.6187 509.876 PRESSAVG: 39616000 -23.0776 2.82276 17.248 2.82276 7.69862 1.2288 17.248 1.2288 24.2661 GPRESSAVG: 39616000 -21.6051 2.59767 17.5065 1.20387 7.9257 0.33831 16.4482 1.75011 22.8249 TIMING: 39616000 CPU: 8569.88, 0.00922394/step Wall: 8569.88, 0.00922394/step, 26.6059 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39616000 1871.0057 10318.3312 6905.0509 94.1473 -81427.7343 615.2164 0.0000 0.0000 24545.8669 -37078.1158 311.9321 -61623.9827 -36891.6598 310.0745 270.4887 304.0092 349605.1781 2.9624 3.0485 PRESSURE: 39616500 -213.198 202.661 -37.9616 202.661 -777.471 -38.1563 -37.9616 -38.1563 -525.05 GPRESSURE: 39616500 -225.999 274.562 -2.40049 217.294 -636.766 -71.4385 89.3876 30.0525 -562.95 PRESSAVG: 39616500 -23.6277 29.8076 34.189 29.8076 24.2008 -0.516527 34.189 -0.516527 -37.0869 GPRESSAVG: 39616500 -24.4807 31.7234 34.8609 31.6718 22.8914 -0.301818 34.5447 -0.47408 -36.4831 TIMING: 39616500 CPU: 8574.51, 0.00924863/step Wall: 8574.51, 0.00924863/step, 26.6759 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39616500 1897.0804 10352.4405 6932.2041 90.9307 -81354.3650 540.2202 0.0000 0.0000 24126.2152 -37415.2740 306.5991 -61541.4891 -37236.5116 309.2572 -505.2400 -475.2386 351898.2226 -12.1713 -12.6908 LDB: ============= START OF LOAD BALANCING ============== 8580.67 LDB: ============== END OF LOAD BALANCING =============== 8580.67 LDB: =============== DONE WITH MIGRATION ================ 8580.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8581.05 LDB: Largest compute 3020 load 0.040828 is 12.4% of average load 0.330058 LDB: Average compute 0.011291 is 3.4% of average load 0.330058 LDB: TIME 8581.05 LOAD: AVG 0.330058 MAX 0.362838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8581.05 LOAD: AVG 0.330058 MAX 0.362838 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8581.05 LOAD: AVG 0.330058 MAX 0.348 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8581.06 LDB: =============== DONE WITH MIGRATION ================ 8581.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 39617000 -368.587 -245.971 506.192 -245.971 29.3045 193.019 506.192 193.019 -115.327 GPRESSURE: 39617000 -429.084 -94.7554 580.856 -39.5204 129.657 113.494 494.015 146.216 -136.029 PRESSAVG: 39617000 -29.1131 0.894163 17.2139 0.894163 -15.8118 -62.1118 17.2139 -62.1118 23.4949 GPRESSAVG: 39617000 -28.6248 -0.0803204 16.368 0.820094 -16.5603 -62.6984 18.7215 -60.1353 24.7586 TIMING: 39617000 CPU: 8579.16, 0.00929713/step Wall: 8579.16, 0.00929713/step, 26.8145 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39617000 1942.6918 10431.9107 6918.7866 81.5809 -81192.8220 451.1914 0.0000 0.0000 24337.2138 -37029.4468 309.2805 -61366.6607 -36849.2437 308.5668 -151.5363 -145.1522 350777.1862 -7.1434 -6.8088 PRESSURE: 39617500 -351.674 -1.38211 -63.6745 -1.38211 -933.091 197.818 -63.6745 197.818 -926.717 GPRESSURE: 39617500 -96.5372 -144.9 6.76637 95.2323 -1122.5 220.857 -83.1101 170.802 -963.618 PRESSAVG: 39617500 -24.3738 -1.92557 -32.6775 -1.92557 4.26091 -45.6413 -32.6775 -45.6413 7.32939 GPRESSAVG: 39617500 -23.3685 -0.353002 -32.8858 -2.36076 4.28118 -44.7996 -33.9986 -46.5308 5.90502 TIMING: 39617500 CPU: 8583.79, 0.00926304/step Wall: 8583.79, 0.00926303/step, 26.7148 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39617500 1946.7963 10355.7290 6918.7626 79.0391 -81244.7408 373.4858 0.0000 0.0000 24351.3953 -37219.5327 309.4607 -61570.9280 -37040.2918 309.5871 -737.1608 -727.5509 349913.6039 -4.2612 -4.3941 PRESSURE: 39618000 7.77681 67.1282 27.5311 67.1282 370.908 -14.5321 27.5311 -14.5321 -6.75275 GPRESSURE: 39618000 40.9593 38.4215 34.0594 93.5239 308.982 -12.801 -64.8238 68.6959 68.838 PRESSAVG: 39618000 32.4489 -15.1925 -22.8224 -15.1925 -40.8339 -49.9883 -22.8224 -49.9883 -16.7764 GPRESSAVG: 39618000 31.7024 -16.2245 -23.1641 -14.5583 -41.9283 -50.9818 -21.4586 -49.2267 -16.596 TIMING: 39618000 CPU: 8588.4, 0.00922619/step Wall: 8588.4, 0.00922619/step, 26.6073 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39618000 1908.5283 10420.2489 6950.8830 81.5538 -81466.9205 653.8305 0.0000 0.0000 24512.7843 -36939.0918 311.5117 -61451.8761 -36760.2082 310.1458 123.9773 139.5931 349321.5439 -8.3871 -8.9406 PRESSURE: 39618500 37.8176 21.0838 244.29 21.0838 -344.108 -309.03 244.29 -309.03 -289.398 GPRESSURE: 39618500 -24.8692 -27.487 218.234 125.451 -254.676 -347.29 324.02 -317.951 -208.516 PRESSAVG: 39618500 -67.5885 14.0848 28.3952 14.0848 -8.39401 -6.10138 28.3952 -6.10138 -8.08936 GPRESSAVG: 39618500 -68.1683 13.9464 28.7253 14.7243 -8.44109 -7.08367 27.3027 -4.16191 -7.21242 TIMING: 39618500 CPU: 8593.05, 0.00929685/step Wall: 8593.05, 0.00929685/step, 26.8098 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39618500 1870.3032 10431.3528 6949.4609 84.8815 -81111.2360 450.4883 0.0000 0.0000 24574.2620 -36750.4873 312.2929 -61324.7493 -36574.3217 310.6327 -198.5630 -162.6868 351366.1575 -28.0240 -27.9406 LDB: ============= START OF LOAD BALANCING ============== 8595.51 LDB: ============== END OF LOAD BALANCING =============== 8595.51 LDB: =============== DONE WITH MIGRATION ================ 8595.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8595.89 LDB: Largest compute 3020 load 0.042559 is 12.9% of average load 0.329441 LDB: Average compute 0.011269 is 3.4% of average load 0.329441 LDB: TIME 8595.89 LOAD: AVG 0.329441 MAX 0.355863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8595.89 LOAD: AVG 0.329441 MAX 0.355863 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8595.89 LOAD: AVG 0.329441 MAX 0.347275 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8595.9 LDB: =============== DONE WITH MIGRATION ================ 8595.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39619000 -143.232 -61.7933 74.7943 -61.7933 -266.648 -39.571 74.7943 -39.571 -5.73254 GPRESSURE: 39619000 -147.499 -17.0231 43.7362 -105.185 -230.053 87.9608 -64.6309 -175.305 -38.0868 PRESSAVG: 39619000 -47.6605 12.065 21.219 12.065 37.0114 35.2813 21.219 35.2813 4.27658 GPRESSAVG: 39619000 -48.2124 13.9113 20.7615 11.8959 37.1219 35.3478 22.4039 34.5484 4.72131 TIMING: 39619000 CPU: 8597.68, 0.00926239/step Wall: 8597.68, 0.00926239/step, 26.7091 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39619000 1902.9429 10502.0069 6902.1161 92.9474 -81562.7057 635.2281 0.0000 0.0000 24436.2347 -37091.2296 310.5388 -61527.4642 -36910.4803 310.6711 -138.5374 -138.5462 351349.6171 -2.1242 -2.1230 PRESSURE: 39619500 -327.223 69.4326 -221.604 69.4326 128.306 212.688 -221.604 212.688 -77.9086 GPRESSURE: 39619500 -219.612 -59.8313 -59.0256 -88.6552 176.603 319.548 -300.835 58.7322 -161.357 PRESSAVG: 39619500 -45.2653 -31.8507 2.62013 -31.8507 53.3922 2.01888 2.62013 2.01888 31.0807 GPRESSAVG: 39619500 -44.0803 -31.8885 1.34303 -32.2816 56.2422 1.15421 1.25717 0.743446 31.8178 TIMING: 39619500 CPU: 8602.3, 0.00923595/step Wall: 8602.3, 0.00923595/step, 26.6316 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39619500 1885.5682 10539.3296 6901.7479 99.7402 -81548.1997 699.5427 0.0000 0.0000 24497.0178 -36925.2534 311.3113 -61422.2712 -36747.9110 311.1518 -92.2755 -68.1218 350144.1677 13.0692 14.6599 WRITING COORDINATES TO DCD FILE AT STEP 39620000 WRITING COORDINATES TO RESTART FILE AT STEP 39620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39620000 -121.82 357.718 41.9843 357.718 -43.1482 33.1516 41.9843 33.1516 -279.87 GPRESSURE: 39620000 -203.815 121.015 -48.1525 199.815 -36.9141 122.949 -153.202 3.9343 -208.267 PRESSAVG: 39620000 -17.4086 -21.5995 -36.6498 -21.5995 17.909 12.8497 -36.6498 12.8497 -13.9801 GPRESSAVG: 39620000 -17.2575 -20.9278 -36.232 -19.6497 19.3671 12.2576 -38.0023 11.8393 -14.8689 TIMING: 39620000 CPU: 8606.94, 0.00927756/step Wall: 8606.94, 0.00927756/step, 26.7503 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39620000 1888.4507 10446.8038 6874.9684 106.3179 -81489.0249 665.8848 0.0000 0.0000 24463.7675 -37042.8319 310.8887 -61506.5994 -36858.7702 310.3593 -148.2793 -149.6653 350149.5690 -4.4932 -4.2531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39620000 LDB: ============= START OF LOAD BALANCING ============== 8610.34 LDB: ============== END OF LOAD BALANCING =============== 8610.34 LDB: =============== DONE WITH MIGRATION ================ 8610.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8610.71 LDB: Largest compute 3367 load 0.040462 is 12.3% of average load 0.329592 LDB: Average compute 0.011261 is 3.4% of average load 0.329592 LDB: TIME 8610.71 LOAD: AVG 0.329592 MAX 0.353775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8610.72 LOAD: AVG 0.329592 MAX 0.353775 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8610.72 LOAD: AVG 0.329592 MAX 0.347299 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8610.72 LDB: =============== DONE WITH MIGRATION ================ 8610.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 39620500 -325.882 138.707 137.376 138.707 -162.95 78.9608 137.376 78.9608 -2.21129 GPRESSURE: 39620500 -352.466 88.6081 120.755 156.545 -185.068 80.6826 -40.9516 -77.5132 19.9851 PRESSAVG: 39620500 -30.7407 -24.7214 -4.44565 -24.7214 51.256 46.2358 -4.44565 46.2358 -23.7619 GPRESSAVG: 39620500 -31.3688 -21.8706 -4.1319 -24.8614 51.6253 44.4628 -2.75417 47.1218 -23.7854 TIMING: 39620500 CPU: 8611.62, 0.0093652/step Wall: 8611.62, 0.0093652/step, 27.0017 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39620500 1946.9028 10388.5310 6894.3543 86.6500 -81634.6333 584.4276 0.0000 0.0000 24363.2943 -37370.4732 309.6119 -61733.7675 -37188.3323 309.6407 -163.6812 -172.5163 351255.0711 -1.0822 -1.1763 PRESSURE: 39621000 85.8661 185.375 -62.8515 185.375 3.49222 42.6273 -62.8515 42.6273 -416.57 GPRESSURE: 39621000 -30.0283 310.128 -120.943 184.858 20.3551 -79.7401 -341.04 -43.0646 -281.066 PRESSAVG: 39621000 -31.8158 -20.4704 14.048 -20.4704 25.5395 71.2321 14.048 71.2321 -4.92223 GPRESSAVG: 39621000 -29.6075 -20.9765 12.8967 -21.7226 23.3532 71.6975 14.1534 70.4261 -6.54871 TIMING: 39621000 CPU: 8616.26, 0.00927692/step Wall: 8616.26, 0.00927692/step, 26.7459 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39621000 1912.1737 10478.4251 6852.9906 91.6824 -81588.7159 531.3089 0.0000 0.0000 24227.1039 -37495.0313 307.8812 -61722.1352 -37321.9266 308.0624 -109.0706 -96.9130 350302.5543 -3.7328 -4.2676 PRESSURE: 39621500 -222.735 131.53 42.1987 131.53 521.489 277.383 42.1987 277.383 -201.212 GPRESSURE: 39621500 -76.0283 -10.2713 -12.7368 88.9573 434.589 91.6828 103.545 502.359 -176.035 PRESSAVG: 39621500 -8.1583 15.2585 -0.129261 15.2585 19.3314 -18.9304 -0.129261 -18.9304 -4.98597 GPRESSAVG: 39621500 -9.831 14.3232 0.134431 13.9406 18.7508 -17.0367 0.181544 -19.1474 -5.09476 TIMING: 39621500 CPU: 8620.88, 0.00924559/step Wall: 8620.88, 0.00924559/step, 26.6543 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39621500 1956.2280 10413.5214 6920.0919 89.3181 -81566.0450 596.4275 0.0000 0.0000 24393.8472 -37196.6109 310.0002 -61590.4581 -37019.5778 309.1687 32.5138 60.8420 349298.0550 2.0624 1.2750 LDB: ============= START OF LOAD BALANCING ============== 8625.2 LDB: ============== END OF LOAD BALANCING =============== 8625.2 LDB: =============== DONE WITH MIGRATION ================ 8625.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8625.57 LDB: Largest compute 3320 load 0.042158 is 12.8% of average load 0.329081 LDB: Average compute 0.011271 is 3.4% of average load 0.329081 LDB: TIME 8625.57 LOAD: AVG 0.329081 MAX 0.356352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8625.57 LOAD: AVG 0.329081 MAX 0.356352 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8625.57 LOAD: AVG 0.329081 MAX 0.346788 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8625.58 LDB: =============== DONE WITH MIGRATION ================ 8625.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39622000 72.7028 90.9441 -71.3112 90.9441 115.918 -51.9394 -71.3112 -51.9394 807.526 GPRESSURE: 39622000 170.802 149.992 193.87 188.399 236.818 -259.079 -164.935 86.6204 661.829 PRESSAVG: 39622000 -61.7629 8.02428 40.6537 8.02428 73.8619 -9.49285 40.6537 -9.49285 7.57207 GPRESSAVG: 39622000 -62.451 10.507 41.0692 6.15181 73.4889 -9.81247 39.7419 -8.98012 7.70911 TIMING: 39622000 CPU: 8625.52, 0.00926558/step Wall: 8625.52, 0.00926558/step, 26.7106 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39622000 1901.3365 10488.3378 6941.6854 94.2148 -81561.8946 796.3252 0.0000 0.0000 24309.6238 -37030.3712 308.9299 -61339.9950 -36850.6552 310.6577 332.0490 356.4832 349094.0811 6.5570 6.2490 PRESSURE: 39622500 274.032 251.481 -310.748 251.481 196.911 137.918 -310.748 137.918 -80.5227 GPRESSURE: 39622500 281.394 236.032 -169.274 186.299 272.036 70.8888 -297.726 -26.5903 -54.3643 PRESSAVG: 39622500 -6.24027 39.2076 11.2964 39.2076 37.2583 -115.352 11.2964 -115.352 4.75902 GPRESSAVG: 39622500 -4.73029 38.3153 10.8203 39.4632 37.2234 -113.622 10.7781 -114.917 3.60193 TIMING: 39622500 CPU: 8630.14, 0.00925959/step Wall: 8630.14, 0.00925959/step, 26.6921 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39622500 1933.2935 10418.5614 6844.8146 96.8972 -81465.5554 558.9445 0.0000 0.0000 24411.1093 -37201.9347 310.2196 -61613.0441 -37023.2510 309.8430 130.1400 166.3551 349866.8503 11.9257 12.0317 PRESSURE: 39623000 605.758 163.133 -305.008 163.133 -223.976 58.5149 -305.008 58.5149 776.341 GPRESSURE: 39623000 338.286 96.2078 -381.155 83.2677 23.4299 3.74687 -165.46 -123.111 839.173 PRESSAVG: 39623000 -84.5753 30.2841 -7.85823 30.2841 14.0882 -55.3805 -7.85823 -55.3805 -16.0451 GPRESSAVG: 39623000 -81.5749 31.4518 -7.47327 28.6958 14.6404 -56.9715 -6.13629 -54.2181 -15.7226 TIMING: 39623000 CPU: 8634.78, 0.00926251/step Wall: 8634.78, 0.00926251/step, 26.6992 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39623000 1905.9316 10490.3088 6925.9921 97.0318 -81617.8802 729.6826 0.0000 0.0000 24433.2226 -37035.7105 310.5006 -61468.9331 -36856.0260 310.5954 386.0409 400.2966 349627.2193 -28.8441 -27.5523 LDB: ============= START OF LOAD BALANCING ============== 8640.01 LDB: ============== END OF LOAD BALANCING =============== 8640.01 LDB: =============== DONE WITH MIGRATION ================ 8640.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8640.38 LDB: Largest compute 1642 load 0.043565 is 13.2% of average load 0.329670 LDB: Average compute 0.011266 is 3.4% of average load 0.329670 LDB: TIME 8640.38 LOAD: AVG 0.32967 MAX 0.358056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8640.39 LOAD: AVG 0.32967 MAX 0.358056 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8640.39 LOAD: AVG 0.32967 MAX 0.347277 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8640.39 LDB: =============== DONE WITH MIGRATION ================ 8640.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 39623500 -503.613 -209.096 -61.9784 -209.096 -200.986 -28.1129 -61.9784 -28.1129 266.537 GPRESSURE: 39623500 -382.289 -252.159 56.8082 49.6752 -189.647 183.391 36.2417 -24.8104 204.859 PRESSAVG: 39623500 -10.8894 -30.3777 -36.7364 -30.3777 47.9645 20.6174 -36.7364 20.6174 23.2148 GPRESSAVG: 39623500 -12.4706 -30.0598 -36.734 -28.7176 48.1619 21.7842 -39.9406 21.6812 22.9909 TIMING: 39623500 CPU: 8639.41, 0.00927087/step Wall: 8639.41, 0.00927088/step, 26.722 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39623500 1907.5125 10506.7643 6937.7943 88.0804 -81846.9681 876.1151 0.0000 0.0000 24543.8123 -36986.8892 311.9060 -61530.7015 -36809.1978 311.0110 -146.0206 -122.3590 349777.1185 20.0966 19.5607 PRESSURE: 39624000 187.004 203.948 -17.5776 203.948 -215.922 229.366 -17.5776 229.366 -27.7069 GPRESSURE: 39624000 198.626 155.426 -152.17 213.258 -246.197 293.625 -13.5219 284.938 19.0765 PRESSAVG: 39624000 -21.2662 -13.815 6.50334 -13.815 36.6722 55.8645 6.50334 55.8645 -25.7808 GPRESSAVG: 39624000 -21.7382 -15.04 6.39401 -15.2609 35.0493 54.7238 5.58584 54.151 -25.8097 TIMING: 39624000 CPU: 8644.01, 0.009197/step Wall: 8644.01, 0.009197/step, 26.5078 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39624000 1932.3729 10604.7917 6872.1885 90.0360 -81604.1193 751.0391 0.0000 0.0000 24426.9539 -36926.7373 310.4209 -61353.6912 -36748.2747 310.4693 -18.8750 -9.4980 351089.6102 -3.4583 -4.1662 PRESSURE: 39624500 75.3663 23.7665 -29.344 23.7665 588.771 -0.467909 -29.344 -0.467909 96.9986 GPRESSURE: 39624500 173.899 -90.5318 -54.9508 -174.038 502.577 -13.0307 61.3714 -130.375 101.387 PRESSAVG: 39624500 -28.0701 -12.1227 27.3398 -12.1227 41.3823 42.6737 27.3398 42.6737 27.7495 GPRESSAVG: 39624500 -27.7919 -9.80772 29.3127 -12.5007 39.2433 43.7867 26.0775 43.1091 28.5897 TIMING: 39624500 CPU: 8648.63, 0.00923166/step Wall: 8648.63, 0.00923166/step, 26.6064 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39624500 1885.1485 10408.4543 6919.2699 90.5746 -81920.1204 937.3771 0.0000 0.0000 24440.4947 -37238.8013 310.5930 -61679.2960 -37062.7462 310.3362 253.7119 259.2877 349523.4209 13.6872 13.3470 LDB: ============= START OF LOAD BALANCING ============== 8654.79 LDB: ============== END OF LOAD BALANCING =============== 8654.79 LDB: =============== DONE WITH MIGRATION ================ 8654.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8655.16 LDB: Largest compute 3083 load 0.041975 is 12.7% of average load 0.329737 LDB: Average compute 0.011272 is 3.4% of average load 0.329737 LDB: TIME 8655.16 LOAD: AVG 0.329737 MAX 0.352881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8655.17 LOAD: AVG 0.329737 MAX 0.352881 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8655.17 LOAD: AVG 0.329737 MAX 0.347286 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8655.17 LDB: =============== DONE WITH MIGRATION ================ 8655.17 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39625000 WRITING COORDINATES TO RESTART FILE AT STEP 39625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39625000 -218.746 8.61306 -180.951 8.61306 252.425 -320.645 -180.951 -320.645 -10.2376 GPRESSURE: 39625000 -192.097 29.5436 -133.117 87.2054 372.045 -172.452 -255.838 -297.539 -66.8979 PRESSAVG: 39625000 -27.2464 3.59999 4.5168 3.59999 48.545 28.8869 4.5168 28.8869 15.5163 GPRESSAVG: 39625000 -27.1741 3.55491 1.55812 4.65424 48.4083 29.0899 4.31637 29.9621 15.5648 TIMING: 39625000 CPU: 8653.28, 0.00930267/step Wall: 8653.28, 0.00930267/step, 26.8098 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39625000 1922.3981 10490.5623 6917.3230 92.2237 -81804.9972 831.9241 0.0000 0.0000 24406.5447 -37144.0213 310.1615 -61550.5660 -36972.9369 310.0528 7.8137 37.6835 350430.7513 12.2716 12.2663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39625000 PRESSURE: 39625500 -620.657 80.9046 -367.29 80.9046 -517.13 1.57057 -367.29 1.57057 -249.411 GPRESSURE: 39625500 -701.614 117.583 -205.682 126.813 -541.452 -173.049 -399.393 153.842 -84.9851 PRESSAVG: 39625500 -15.3774 55.8184 16.3778 55.8184 7.59185 -8.89272 16.3778 -8.89272 0.338951 GPRESSAVG: 39625500 -17.2927 57.4892 17.2143 55.7229 7.42514 -8.67518 16.6733 -8.70531 -1.1904 TIMING: 39625500 CPU: 8657.91, 0.00925969/step Wall: 8657.91, 0.00925969/step, 26.6846 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39625500 1889.7666 10538.1849 6928.9758 100.7518 -81563.4590 608.6833 0.0000 0.0000 24321.2457 -37175.8510 309.0776 -61497.0966 -37002.6116 310.1089 -462.3992 -442.6837 351920.4445 -2.4822 -3.6860 PRESSURE: 39626000 -171.311 135.961 603.389 135.961 13.7325 340.273 603.389 340.273 -103.052 GPRESSURE: 39626000 -48.828 351.617 542.876 69.8218 67.8549 200.468 659.565 261.802 -186.441 PRESSAVG: 39626000 -5.98192 26.199 19.1064 26.199 -1.5246 9.39929 19.1064 9.39929 16.2079 GPRESSAVG: 39626000 -6.80006 25.8057 20.6007 25.1379 0.462408 7.83843 19.4601 11.3113 16.3368 TIMING: 39626000 CPU: 8662.52, 0.00923342/step Wall: 8662.52, 0.00923342/step, 26.6076 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39626000 1968.3007 10541.9758 6918.7002 94.7596 -81428.5245 528.5787 0.0000 0.0000 24493.7106 -36882.4989 311.2693 -61376.2095 -36706.0941 310.8589 -86.8768 -55.8046 349308.0228 2.9004 3.3331 PRESSURE: 39626500 228.442 108.327 -133.388 108.327 160.945 -228.093 -133.388 -228.093 -38.2739 GPRESSURE: 39626500 266.012 88.0668 -185.168 7.4461 161.659 -219.351 -233.249 -8.46934 38.0407 PRESSAVG: 39626500 -15.0349 41.1474 60.3455 41.1474 -12.302 14.6068 60.3455 14.6068 4.67019 GPRESSAVG: 39626500 -15.644 41.3832 58.0167 40.5091 -10.2408 14.8006 60.1393 14.4598 5.43033 TIMING: 39626500 CPU: 8667.15, 0.00925428/step Wall: 8667.15, 0.00925428/step, 26.6665 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39626500 1870.7305 10529.0687 6936.4889 96.7886 -81578.1679 799.4026 0.0000 0.0000 24184.1077 -37161.5809 307.3348 -61345.6886 -36983.2438 309.8167 117.0378 155.2370 349719.4689 -7.5556 -6.8182 LDB: ============= START OF LOAD BALANCING ============== 8669.61 LDB: ============== END OF LOAD BALANCING =============== 8669.62 LDB: =============== DONE WITH MIGRATION ================ 8669.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8669.99 LDB: Largest compute 3084 load 0.041684 is 12.6% of average load 0.330422 LDB: Average compute 0.011279 is 3.4% of average load 0.330422 LDB: TIME 8669.99 LOAD: AVG 0.330422 MAX 0.358513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8670 LOAD: AVG 0.330422 MAX 0.358513 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8670 LOAD: AVG 0.330422 MAX 0.348342 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8670 LDB: =============== DONE WITH MIGRATION ================ 8670 Info: useSync: 1 useProxySync: 0 PRESSURE: 39627000 -101.998 -91.9599 308.114 -91.9599 -262.342 79.2719 308.114 79.2719 -115.069 GPRESSURE: 39627000 -88.5925 -83.6984 294.461 -337.367 -264.222 45.3532 236.823 182.674 -65.7258 PRESSAVG: 39627000 -55.0263 -4.26293 9.99045 -4.26293 11.5884 -30.1831 9.99045 -30.1831 40.8316 GPRESSAVG: 39627000 -54.0175 -4.756 10.8973 -2.3447 11.5466 -28.6121 10.4141 -30.8879 40.1077 TIMING: 39627000 CPU: 8671.78, 0.00925492/step Wall: 8671.78, 0.00925492/step, 26.667 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39627000 1907.4790 10339.5231 6968.8176 79.8093 -81495.8418 582.7112 0.0000 0.0000 24284.3733 -37333.1284 308.6090 -61617.5017 -37163.4171 309.3256 -159.8027 -139.5133 349348.0514 -0.8688 -0.7877 PRESSURE: 39627500 -121.94 -276.133 -302.77 -276.133 256.858 -242.759 -302.77 -242.759 -94.0448 GPRESSURE: 39627500 -57.5198 -147.295 -108.398 -348.545 164.813 -164.665 -226.22 -89.7502 -27.8927 PRESSAVG: 39627500 20.3754 -6.25879 -5.7201 -6.25879 3.39768 18.1807 -5.7201 18.1807 4.66431 GPRESSAVG: 39627500 19.4219 -4.05872 -5.65697 -6.09842 2.53155 19.2418 -4.73397 17.8474 4.50749 TIMING: 39627500 CPU: 8676.41, 0.00925625/step Wall: 8676.41, 0.00925625/step, 26.6696 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39627500 1888.1454 10410.0294 6943.8559 95.0216 -81245.7306 411.4722 0.0000 0.0000 24601.2997 -36895.9063 312.6365 -61497.2060 -36707.7707 310.3109 13.6243 26.4667 350544.7055 9.4791 8.8203 PRESSURE: 39628000 329.026 -310.121 150.15 -310.121 321.485 -22.3423 150.15 -22.3423 474.161 GPRESSURE: 39628000 403.085 -267.008 201.804 -249.524 365.759 45.3311 168.243 36.8747 448.607 PRESSAVG: 39628000 -46.3673 -7.864 -57.6051 -7.864 26.8693 -2.23707 -57.6051 -2.23707 -31.4583 GPRESSAVG: 39628000 -45.343 -7.30218 -57.7982 -5.99412 26.428 -1.92352 -61.5561 -2.28601 -32.5247 TIMING: 39628000 CPU: 8681.06, 0.00930416/step Wall: 8681.06, 0.00930416/step, 26.8063 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39628000 1854.3074 10368.0730 6920.8561 90.7169 -81413.2889 530.2633 0.0000 0.0000 24490.5008 -37158.5715 311.2285 -61649.0722 -36973.1760 310.0226 374.8910 405.8169 350881.7375 -16.9854 -17.1466 LDB: ============= START OF LOAD BALANCING ============== 8684.44 LDB: ============== END OF LOAD BALANCING =============== 8684.44 LDB: =============== DONE WITH MIGRATION ================ 8684.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8684.82 LDB: Largest compute 3319 load 0.040834 is 12.4% of average load 0.328299 LDB: Average compute 0.011233 is 3.4% of average load 0.328299 LDB: TIME 8684.82 LOAD: AVG 0.328299 MAX 0.356019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8684.82 LOAD: AVG 0.328299 MAX 0.356019 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8684.82 LOAD: AVG 0.328299 MAX 0.345871 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8684.83 LDB: =============== DONE WITH MIGRATION ================ 8684.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 39628500 -84.5901 71.9462 -123.242 71.9462 433.617 232.805 -123.242 232.805 -9.84689 GPRESSURE: 39628500 32.323 53.1106 -240.456 62.5694 289.562 193.384 -92.7257 -11.3113 117.047 PRESSAVG: 39628500 44.897 -24.9578 -26.2319 -24.9578 1.58503 12.6848 -26.2319 12.6848 -12.6608 GPRESSAVG: 39628500 45.4049 -25.6055 -27.1165 -26.3487 2.09069 13.3167 -27.4047 12.7552 -12.8169 TIMING: 39628500 CPU: 8685.7, 0.009287/step Wall: 8685.7, 0.009287/step, 26.7556 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39628500 1907.3633 10526.1340 6909.3432 89.2431 -81636.8777 703.6883 0.0000 0.0000 24526.6485 -36974.4573 311.6878 -61501.1058 -36796.0264 310.1495 113.0601 146.3107 349837.4956 11.2738 11.5596 PRESSURE: 39629000 -84.485 -320.71 -371.334 -320.71 -105.412 -23.5321 -371.334 -23.5321 -325.703 GPRESSURE: 39629000 -80.8134 -402.522 -289.766 -467.477 -122.452 91.4882 -222.494 -29.9644 -318.891 PRESSAVG: 39629000 -12.3169 -11.7242 -1.8614 -11.7242 32.9265 -4.07627 -1.8614 -4.07627 -22.5129 GPRESSAVG: 39629000 -11.4443 -11.6449 -0.114747 -11.3262 32.8061 -4.55395 -1.88436 -4.07012 -23.0274 TIMING: 39629000 CPU: 8690.34, 0.00927362/step Wall: 8690.34, 0.00927362/step, 26.7158 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39629000 1910.4331 10428.4728 6913.0654 84.3260 -81670.3891 747.0294 0.0000 0.0000 24240.9609 -37346.1014 308.0573 -61587.0624 -37168.1665 309.9448 -171.8666 -174.0522 348954.7602 -0.6344 -0.5552 PRESSURE: 39629500 238.255 17.6795 57.5498 17.6795 -548.948 -220.203 57.5499 -220.203 434.757 GPRESSURE: 39629500 191.069 81.2392 185.159 -39.6721 -371.127 -86.6567 -105.931 -184.383 327.31 PRESSAVG: 39629500 12.0225 -61.1839 -69.8994 -61.1839 -6.51857 21.137 -69.8994 21.137 7.89589 GPRESSAVG: 39629500 11.8533 -60.9022 -70.4661 -64.1773 -8.43254 19.9499 -69.2015 20.9906 7.92811 TIMING: 39629500 CPU: 8695.04, 0.00939312/step Wall: 8695.04, 0.00939312/step, 27.0587 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39629500 1875.0902 10569.2443 6937.2160 83.7833 -81517.0624 528.7929 0.0000 0.0000 24364.9038 -37158.0319 309.6324 -61522.9357 -36984.7194 310.1863 41.3548 49.0839 350242.0816 4.4666 3.7829 LDB: ============= START OF LOAD BALANCING ============== 8699.35 LDB: ============== END OF LOAD BALANCING =============== 8699.35 LDB: =============== DONE WITH MIGRATION ================ 8699.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8699.72 LDB: Largest compute 3083 load 0.041413 is 12.6% of average load 0.327992 LDB: Average compute 0.011262 is 3.4% of average load 0.327992 LDB: TIME 8699.73 LOAD: AVG 0.327992 MAX 0.35089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8699.73 LOAD: AVG 0.327992 MAX 0.35089 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8699.73 LOAD: AVG 0.327992 MAX 0.345827 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8699.73 LDB: =============== DONE WITH MIGRATION ================ 8699.73 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39630000 WRITING COORDINATES TO RESTART FILE AT STEP 39630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39630000 246.455 -100.671 111.696 -100.671 -29.6575 -94.2724 111.696 -94.2724 643.959 GPRESSURE: 39630000 218.804 -144.507 87.5377 -26.1197 184.895 -29.8515 48.8587 -139.912 458.454 PRESSAVG: 39630000 9.70842 -33.4896 9.87282 -33.4896 -68.2046 39.9713 9.87282 39.9713 25.0688 GPRESSAVG: 39630000 8.66068 -31.3739 9.86149 -34.8617 -66.9331 40.1093 8.78167 41.9873 25.824 TIMING: 39630000 CPU: 8699.69, 0.00931819/step Wall: 8699.69, 0.00931819/step, 26.8416 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39630000 1912.6098 10397.9485 6898.4982 113.4534 -81479.1780 816.3899 0.0000 0.0000 24191.4452 -37148.8330 307.4280 -61340.2782 -36979.2881 309.6434 286.9187 287.3846 352134.8671 -11.1425 -10.8161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39630000 PRESSURE: 39630500 50.7176 34.6298 -113.732 34.6298 123.339 11.7757 -113.732 11.7757 -459.862 GPRESSURE: 39630500 111.289 153.745 -47.8352 20.3008 91.0428 12.8118 18.5551 -30.6385 -426.677 PRESSAVG: 39630500 5.15707 -39.5967 -0.39585 -39.5967 8.53842 20.4027 -0.39585 20.4027 -11.6845 GPRESSAVG: 39630500 4.79789 -40.4335 -1.2006 -38.7026 8.23618 19.8168 -3.15654 19.9293 -10.1664 TIMING: 39630500 CPU: 8704.36, 0.00932488/step Wall: 8704.36, 0.00932488/step, 26.8595 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39630500 1891.9444 10470.0719 6907.9122 86.7878 -81223.2602 538.8452 0.0000 0.0000 24580.5350 -36747.1636 312.3726 -61327.6986 -36566.3603 310.9172 -95.2685 -74.7819 351967.1320 0.6703 0.9559 PRESSURE: 39631000 -178.957 400.987 55.5544 400.987 19.4214 193.708 55.5544 193.708 -300.237 GPRESSURE: 39631000 -88.8601 516.38 137.085 214.738 -20.0189 142.54 57.8589 215.91 -344.471 PRESSAVG: 39631000 1.93992 -20.3211 46.6647 -20.3211 -29.1521 -0.121613 46.6647 -0.121613 12.139 GPRESSAVG: 39631000 1.88013 -19.6191 46.0798 -21.4829 -29.0458 1.16109 47.2736 -1.31259 13.8666 TIMING: 39631000 CPU: 8709.09, 0.0094659/step Wall: 8709.09, 0.0094659/step, 27.2644 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39631000 1918.9502 10496.5364 6935.3321 86.9360 -81258.0586 477.1322 0.0000 0.0000 24651.8547 -36691.3169 313.2790 -61343.1716 -36514.9243 312.7406 -153.2577 -151.1165 351611.6655 -5.0244 -4.4330 LDB: ============= START OF LOAD BALANCING ============== 8714.39 LDB: ============== END OF LOAD BALANCING =============== 8714.39 LDB: =============== DONE WITH MIGRATION ================ 8714.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8714.77 LDB: Largest compute 920 load 0.040383 is 12.3% of average load 0.328238 LDB: Average compute 0.011232 is 3.4% of average load 0.328238 LDB: TIME 8714.77 LOAD: AVG 0.328238 MAX 0.356722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8714.77 LOAD: AVG 0.328238 MAX 0.356722 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8714.77 LOAD: AVG 0.328238 MAX 0.345713 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8714.78 LDB: =============== DONE WITH MIGRATION ================ 8714.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 39631500 145.284 -424.341 -204.13 -424.341 297.49 -173.123 -204.13 -173.123 270.816 GPRESSURE: 39631500 202.077 -339.651 -44.1637 -257.091 305.706 -221.913 -351.559 -166.871 320.33 PRESSAVG: 39631500 6.84236 2.11895 34.6949 2.11895 0.76371 -49.6977 34.6949 -49.6977 -12.1144 GPRESSAVG: 39631500 6.839 -0.112659 34.2258 0.742697 0.468091 -48.7178 35.7521 -49.5639 -14.3222 TIMING: 39631500 CPU: 8713.8, 0.00941345/step Wall: 8713.8, 0.00941345/step, 27.112 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39631500 1886.3056 10482.2709 6907.5422 98.4760 -81178.8425 567.1257 0.0000 0.0000 24612.3865 -36624.7356 312.7774 -61237.1221 -36433.5832 312.5843 237.8635 276.0376 350593.0746 -1.5028 -2.3384 PRESSURE: 39632000 -262.665 -26.7523 -194.9 -26.7523 317.322 159.698 -194.9 159.698 -175.473 GPRESSURE: 39632000 -176.046 -218.283 -168.842 61.3103 217.14 171.961 -119.153 241.858 -158.16 PRESSAVG: 39632000 -14.2276 -73.3306 -6.30381 -73.3306 -22.2732 -3.10344 -6.30381 -3.10344 -4.42586 GPRESSAVG: 39632000 -16.1733 -73.0181 -7.44704 -72.8555 -23.9591 -4.93094 -7.92566 -3.77414 -2.88791 TIMING: 39632000 CPU: 8718.4, 0.00920322/step Wall: 8718.4, 0.00920322/step, 26.5053 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39632000 1866.4530 10415.5874 6990.9563 83.0066 -81428.2662 660.0362 0.0000 0.0000 24567.1847 -36845.0421 312.2030 -61412.2267 -36663.0690 311.9499 -40.2718 -39.0219 351000.8748 -13.6422 -14.3401 PRESSURE: 39632500 347.815 -188.14 -243.565 -188.14 -38.7166 207.972 -243.565 207.972 -81.8238 GPRESSURE: 39632500 405.979 -117.058 -258.103 -282.274 23.9091 136.42 -198.276 151.926 -112.757 PRESSAVG: 39632500 -61.6089 -5.66118 66.051 -5.66118 53.9359 42.4253 66.051 42.4253 -31.2115 GPRESSAVG: 39632500 -60.9587 -5.51436 66.2329 -6.88041 53.9563 42.5764 66.9934 42.2898 -32.485 TIMING: 39632500 CPU: 8723.03, 0.00927058/step Wall: 8723.03, 0.00927058/step, 26.698 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39632500 1938.1520 10471.9154 6942.7345 92.1450 -81754.7104 786.7400 0.0000 0.0000 24544.3884 -36978.6351 311.9133 -61523.0235 -36801.0290 310.9840 75.7583 105.7104 349828.9753 -12.9615 -13.1625 LDB: ============= START OF LOAD BALANCING ============== 8729.19 LDB: ============== END OF LOAD BALANCING =============== 8729.19 LDB: =============== DONE WITH MIGRATION ================ 8729.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8729.57 LDB: Largest compute 3083 load 0.041940 is 12.8% of average load 0.328936 LDB: Average compute 0.011224 is 3.4% of average load 0.328936 LDB: TIME 8729.57 LOAD: AVG 0.328936 MAX 0.35983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8729.57 LOAD: AVG 0.328936 MAX 0.35983 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8729.57 LOAD: AVG 0.328936 MAX 0.346703 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8729.58 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8729.58 PRESSURE: 39633000 -291.918 -136.477 -72.9709 -136.477 -228.492 -307.574 -72.9709 -307.574 -215.194 GPRESSURE: 39633000 -291.749 -160.188 -245.894 -105.646 -247.552 -293.016 -34.3036 -264.581 -118.877 PRESSAVG: 39633000 8.48953 -44.3072 -19.0048 -44.3072 54.7115 -18.5913 -19.0048 -18.5913 -18.3216 GPRESSAVG: 39633000 9.51827 -42.5248 -20.386 -43.0894 55.6934 -19.5022 -17.0825 -20.1048 -18.6664 TIMING: 39633000 CPU: 8727.67, 0.00927599/step Wall: 8727.67, 0.00927599/step, 26.7123 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39633000 1891.9463 10495.8103 6943.4757 98.0520 -81236.4387 552.8549 0.0000 0.0000 24311.7564 -36942.5431 308.9570 -61254.2995 -36766.8185 311.0501 -245.2014 -219.3925 351380.2619 14.9598 15.5151 PRESSURE: 39633500 -216.108 124.598 475.563 124.598 -163.778 4.63428 475.563 4.63428 -510.152 GPRESSURE: 39633500 -176.023 158.252 416.484 61.3039 -148.935 -62.7514 438.153 -41.2346 -517.683 PRESSAVG: 39633500 -44.471 -44.4771 43.7131 -44.4771 48.0044 21.8049 43.7131 21.8049 -27.2993 GPRESSAVG: 39633500 -44.6449 -43.2379 43.3216 -45.5422 46.7743 20.1704 44.7648 21.5425 -27.4705 TIMING: 39633500 CPU: 8732.3, 0.00925237/step Wall: 8732.3, 0.00925237/step, 26.643 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39633500 1885.3858 10490.5515 6868.1516 93.1466 -81079.9723 464.5344 0.0000 0.0000 24390.1621 -36888.0403 309.9534 -61278.2024 -36712.5264 311.0653 -296.6795 -280.8801 351738.2814 -7.9220 -8.4470 PRESSURE: 39634000 127.722 54.2206 -7.91932 54.2206 226.64 16.6138 -7.91932 16.6138 -23.9176 GPRESSURE: 39634000 -18.1166 -118.321 -17.2887 118.723 209.076 63.1577 110.056 104.108 154.102 PRESSAVG: 39634000 -23.2269 -36.3674 26.4039 -36.3674 75.054 -3.11105 26.4039 -3.11105 2.75215 GPRESSAVG: 39634000 -23.0071 -36.4407 26.0917 -36.3188 74.8422 -1.95496 27.4117 -4.15672 3.11148 TIMING: 39634000 CPU: 8736.93, 0.00927067/step Wall: 8736.93, 0.00927067/step, 26.6944 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39634000 1893.9121 10489.2938 6931.6497 95.9457 -81257.0346 634.4437 0.0000 0.0000 24364.9480 -36846.8416 309.6329 -61211.7896 -36678.8662 310.1807 110.1481 115.0205 350237.4593 18.1931 18.3155 PRESSURE: 39634500 -597.123 -223.168 156.758 -223.168 -267.837 168.426 156.758 168.426 -177.47 GPRESSURE: 39634500 -508.324 -157.842 41.7095 -157.436 -264.047 70.9576 150.117 91.0169 -166.206 PRESSAVG: 39634500 -26.5451 14.922 2.58163 14.922 24.8188 7.16695 2.58163 7.16695 9.42701 GPRESSAVG: 39634500 -25.4367 17.3799 4.03392 13.9929 25.135 6.18606 3.68594 8.23778 8.09246 TIMING: 39634500 CPU: 8741.58, 0.00929639/step Wall: 8741.58, 0.00929639/step, 26.7672 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39634500 1908.1102 10450.9280 6895.2077 95.1088 -80964.7782 400.4255 0.0000 0.0000 24142.7504 -37072.2476 306.8092 -61214.9980 -36899.6651 310.3032 -347.4765 -312.8589 351464.4495 2.5669 2.5969 LDB: ============= START OF LOAD BALANCING ============== 8744.04 LDB: ============== END OF LOAD BALANCING =============== 8744.04 LDB: =============== DONE WITH MIGRATION ================ 8744.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8744.41 LDB: Largest compute 920 load 0.043410 is 13.2% of average load 0.328898 LDB: Average compute 0.011246 is 3.4% of average load 0.328898 LDB: TIME 8744.42 LOAD: AVG 0.328898 MAX 0.360259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8744.42 LOAD: AVG 0.328898 MAX 0.360259 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8744.42 LOAD: AVG 0.328898 MAX 0.346374 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8744.42 LDB: =============== DONE WITH MIGRATION ================ 8744.42 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39635000 WRITING COORDINATES TO RESTART FILE AT STEP 39635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39635000 -70.5458 297.261 131.318 297.261 -102.278 -86.1376 131.318 -86.1376 577.659 GPRESSURE: 39635000 -7.05178 141.152 35.4893 184.513 -86.5544 -142.311 121.053 -66.7575 548.413 PRESSAVG: 39635000 -28.5992 -20.3918 55.2865 -20.3918 23.7882 7.90476 55.2865 7.90476 6.02227 GPRESSAVG: 39635000 -28.4466 -20.3694 54.8195 -19.5838 23.056 7.02354 54.9654 8.93209 5.33978 TIMING: 39635000 CPU: 8746.22, 0.00927094/step Wall: 8746.22, 0.00927094/step, 26.6926 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39635000 1923.8365 10556.2149 6914.3807 94.9209 -81623.8189 756.1683 0.0000 0.0000 24335.7258 -37042.5720 309.2616 -61378.2977 -36858.9199 309.5763 134.9453 151.6021 349357.2234 0.4038 -0.0169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39635000 PRESSURE: 39635500 51.7025 -235.267 -297.634 -235.267 -75.4754 -339.133 -297.634 -339.133 479.184 GPRESSURE: 39635500 -0.793463 -192.156 -84.3787 -280.404 -46.6158 -350.077 -318.932 -538.373 523.141 PRESSAVG: 39635500 4.34063 -37.4131 -12.4073 -37.4131 -14.3064 19.0391 -12.4073 19.0391 8.23639 GPRESSAVG: 39635500 4.55627 -39.6713 -12.5226 -38.2883 -13.6494 18.4707 -12.6387 19.1514 8.8039 TIMING: 39635500 CPU: 8750.84, 0.00924897/step Wall: 8750.84, 0.00924897/step, 26.628 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39635500 1902.5169 10541.8884 6918.7346 82.7449 -81457.7479 641.2558 0.0000 0.0000 24351.0703 -37019.5371 309.4566 -61370.6073 -36844.9287 310.4266 151.8036 158.5772 350573.8881 -0.5765 -0.0964 PRESSURE: 39636000 -278.71 -75.638 187.682 -75.638 395.603 -47.2839 187.682 -47.2839 416.694 GPRESSURE: 39636000 -178.775 -53.98 90.2123 -49.0531 524.528 -27.2658 17.9629 76.0288 262.318 PRESSAVG: 39636000 -35.5446 -15.2574 -20.8187 -15.2574 15.1146 24.7294 -20.8187 24.7294 13.2558 GPRESSAVG: 39636000 -35.6111 -14.7578 -20.3673 -11.5697 16.0394 27.3185 -21.9104 23.0254 13.7322 TIMING: 39636000 CPU: 8755.49, 0.00929249/step Wall: 8755.49, 0.00929249/step, 26.752 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39636000 1929.9535 10505.8087 6885.0860 82.3491 -81717.1759 826.8436 0.0000 0.0000 24429.6231 -37057.5119 310.4548 -61487.1349 -36885.5235 311.0004 177.8622 202.6905 349242.8300 -2.3914 -1.9465 LDB: ============= START OF LOAD BALANCING ============== 8758.87 LDB: ============== END OF LOAD BALANCING =============== 8758.87 LDB: =============== DONE WITH MIGRATION ================ 8758.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8759.24 LDB: Largest compute 1084 load 0.041255 is 12.5% of average load 0.329087 LDB: Average compute 0.011221 is 3.4% of average load 0.329087 LDB: TIME 8759.25 LOAD: AVG 0.329087 MAX 0.353372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8759.25 LOAD: AVG 0.329087 MAX 0.353372 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8759.25 LOAD: AVG 0.329087 MAX 0.346426 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8759.25 LDB: =============== DONE WITH MIGRATION ================ 8759.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 39636500 -153.47 -113.747 -52.7861 -113.747 -528.79 229.18 -52.7861 229.18 -32.2394 GPRESSURE: 39636500 -133.819 -37.1431 -139.032 -103.221 -419.215 140.079 104.936 147.271 -73.8187 PRESSAVG: 39636500 -3.6269 7.89067 -18.1722 7.89067 34.5318 62.6589 -18.1722 62.6589 12.4342 GPRESSAVG: 39636500 -2.79448 7.20256 -16.716 6.60557 32.7219 63.9663 -17.2564 65.3276 10.6421 TIMING: 39636500 CPU: 8760.11, 0.0092542/step Wall: 8760.11, 0.0092542/step, 26.6405 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39636500 1912.8492 10422.2231 6927.5924 95.7284 -81126.0795 563.0526 0.0000 0.0000 24406.1860 -36798.4478 310.1570 -61204.6338 -36627.6012 310.7344 -238.1668 -208.9507 351432.3436 14.4464 13.5232 PRESSURE: 39637000 -33.9431 -8.50048 -46.7605 -8.50048 -486.274 143.799 -46.7605 143.799 -426.669 GPRESSURE: 39637000 -64.1683 -219.366 -9.76991 109.422 -509.123 76.283 -285.793 323.574 -396.25 PRESSAVG: 39637000 -26.2467 -27.0731 -16.57 -27.0731 42.1648 -33.4675 -16.57 -33.4675 27.4842 GPRESSAVG: 39637000 -26.7394 -26.5357 -17.7589 -26.8205 42.1338 -33.5323 -15.5824 -33.9654 27.6805 TIMING: 39637000 CPU: 8764.78, 0.00933726/step Wall: 8764.78, 0.00933726/step, 26.8783 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39637000 1853.0322 10213.6434 6930.0857 93.7916 -81226.3776 504.0678 0.0000 0.0000 24393.6253 -37238.1316 309.9974 -61631.7569 -37049.0634 309.9146 -315.6287 -323.1803 351974.4863 14.4674 14.3583 PRESSURE: 39637500 -225.711 110.061 -204.879 110.061 -10.1368 322.568 -204.879 322.568 -152.149 GPRESSURE: 39637500 -313.376 86.5633 -139.24 143.954 170.372 156.28 -272.682 286.427 -196.776 PRESSAVG: 39637500 -65.1522 63.2353 -32.847 63.2353 38.9851 -22.7801 -32.847 -22.7801 14.1395 GPRESSAVG: 39637500 -66.93 63.3447 -31.2512 63.0674 37.3045 -22.3855 -32.7859 -24.0625 13.7113 TIMING: 39637500 CPU: 8769.42, 0.0092716/step Wall: 8769.42, 0.0092716/step, 26.688 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39637500 1900.9688 10378.8609 6912.1142 83.4554 -81266.0274 395.9296 0.0000 0.0000 24325.2596 -37269.4388 309.1286 -61594.6985 -37090.4300 308.3662 -129.3322 -113.2598 351315.7764 -4.0092 -5.3047 LDB: ============= START OF LOAD BALANCING ============== 8773.74 LDB: ============== END OF LOAD BALANCING =============== 8773.74 LDB: =============== DONE WITH MIGRATION ================ 8773.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8774.12 LDB: Largest compute 3084 load 0.040989 is 12.5% of average load 0.329189 LDB: Average compute 0.011247 is 3.4% of average load 0.329189 LDB: TIME 8774.12 LOAD: AVG 0.329189 MAX 0.361967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8774.12 LOAD: AVG 0.329189 MAX 0.361967 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8774.12 LOAD: AVG 0.329189 MAX 0.346935 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8774.13 LDB: =============== DONE WITH MIGRATION ================ 8774.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 39638000 418.867 137.354 -188.5 137.354 497.715 -219.833 -188.5 -219.833 -5.7904 GPRESSURE: 39638000 524.017 161.743 -36.5536 128.032 426.198 -135.262 -175.675 -212.071 14.7429 PRESSAVG: 39638000 35.6431 53.628 -3.74258 53.628 -2.03611 -42.6424 -3.74258 -42.6424 22.063 GPRESSAVG: 39638000 34.5144 53.7034 -1.53098 54.7231 -0.808276 -43.5506 -4.26509 -42.7619 21.3586 TIMING: 39638000 CPU: 8774.07, 0.00930247/step Wall: 8774.07, 0.00930247/step, 26.7756 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39638000 1904.4979 10449.1424 6925.4371 78.9222 -81583.2627 637.5971 0.0000 0.0000 24298.8217 -37288.8442 308.7926 -61587.6659 -37123.3737 309.2860 303.5973 321.6525 349809.9190 18.5567 18.3549 PRESSURE: 39638500 -439.963 28.3686 3.25591 28.3686 -84.9539 44.5299 3.25591 44.5299 -230.017 GPRESSURE: 39638500 -507.523 -126.239 137.023 36.4381 74.9058 -56.7939 111.499 213.865 -191.899 PRESSAVG: 39638500 -5.66933 -12.8957 -16.1165 -12.8957 -23.5171 -63.6119 -16.1165 -63.6119 7.06819 GPRESSAVG: 39638500 -6.25468 -12.438 -15.7101 -13.4919 -23.2381 -61.6916 -17.2331 -65.6111 9.03591 TIMING: 39638500 CPU: 8778.72, 0.00929799/step Wall: 8778.72, 0.00929799/step, 26.7614 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39638500 1906.8450 10592.4490 6876.2040 86.4802 -81375.4125 551.1134 0.0000 0.0000 24292.9024 -37069.4185 308.7174 -61362.3209 -36885.1224 309.9242 -251.6446 -208.1719 349827.3194 -7.3727 -6.8190 PRESSURE: 39639000 20.5051 85.661 93.3231 85.661 489.42 -297.313 93.3231 -297.313 65.4871 GPRESSURE: 39639000 110.527 -0.101592 67.1045 8.46098 365.439 -290.808 23.7666 -172.562 111.443 PRESSAVG: 39639000 -30.5113 -16.5277 -51.2576 -16.5277 38.07 -43.0845 -51.2576 -43.0845 6.59398 GPRESSAVG: 39639000 -29.2102 -17.5551 -51.2335 -18.8383 38.2389 -42.8195 -50.7113 -42.9557 6.05898 TIMING: 39639000 CPU: 8783.37, 0.00929532/step Wall: 8783.37, 0.00929532/step, 26.7524 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39639000 1830.9450 10479.7975 6876.6666 88.0607 -81400.1215 671.7289 0.0000 0.0000 24324.0139 -37128.9088 309.1127 -61452.9227 -36945.2454 310.2608 191.8042 195.8027 351102.6730 4.7176 5.0292 LDB: ============= START OF LOAD BALANCING ============== 8788.63 LDB: ============== END OF LOAD BALANCING =============== 8788.63 LDB: =============== DONE WITH MIGRATION ================ 8788.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8789 LDB: Largest compute 3020 load 0.044003 is 13.4% of average load 0.328885 LDB: Average compute 0.011249 is 3.4% of average load 0.328885 LDB: TIME 8789 LOAD: AVG 0.328885 MAX 0.359181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8789.01 LOAD: AVG 0.328885 MAX 0.359181 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8789.01 LOAD: AVG 0.328885 MAX 0.346624 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8789.01 LDB: =============== DONE WITH MIGRATION ================ 8789.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 39639500 234.026 183.216 -195.737 183.216 -295.737 -56.5941 -195.737 -56.5941 646.515 GPRESSURE: 39639500 314.103 244.607 -122.373 323.743 -203.284 27.0176 -164.403 -58.3324 544.475 PRESSAVG: 39639500 24.3734 -33.4834 -34.0688 -33.4834 21.649 -27.2646 -34.0688 -27.2646 19.1698 GPRESSAVG: 39639500 25.0842 -34.1841 -32.8942 -31.2707 23.3463 -27.7755 -35.2826 -30.0039 19.0983 TIMING: 39639500 CPU: 8788.03, 0.00932825/step Wall: 8788.03, 0.00932826/step, 26.8459 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39639500 1929.1569 10411.1836 6907.6702 102.6352 -81662.4908 807.1870 0.0000 0.0000 24404.4948 -37100.1632 310.1355 -61504.6580 -36935.1703 310.2084 194.9346 218.4313 349667.1339 21.7307 22.5096 WRITING COORDINATES TO DCD FILE AT STEP 39640000 WRITING COORDINATES TO RESTART FILE AT STEP 39640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39640000 52.7007 17.604 -108.801 17.604 -368.322 -165.688 -108.801 -165.688 280.701 GPRESSURE: 39640000 81.9686 37.8308 -32.622 -303.003 -279.822 -67.4924 -108.131 -113.07 241.927 PRESSAVG: 39640000 -8.38339 -34.868 -66.8016 -34.868 -25.1407 -9.98623 -66.8016 -9.98623 -25.2123 GPRESSAVG: 39640000 -10.5852 -36.2338 -69.7911 -34.5036 -25.6941 -8.90341 -65.1407 -7.87153 -25.1669 TIMING: 39640000 CPU: 8792.69, 0.00931676/step Wall: 8792.69, 0.00931676/step, 26.8116 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39640000 1879.6483 10390.8977 6909.4586 83.2666 -81204.2454 491.6267 0.0000 0.0000 24360.0559 -37089.2916 309.5708 -61449.3475 -36906.4453 309.4269 -11.6402 14.6911 350125.9865 -19.5788 -20.4821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39640000 PRESSURE: 39640500 292.754 -225.649 -91.7866 -225.649 -94.9016 450.086 -91.7866 450.086 91.9181 GPRESSURE: 39640500 260.623 -224.512 -106.976 -20.483 -82.4393 241.952 -118.432 302.246 155.778 PRESSAVG: 39640500 -70.1925 12.9657 -25.879 12.9657 21.3951 -8.16419 -25.879 -8.16419 -4.18044 GPRESSAVG: 39640500 -68.0542 13.8506 -23.4524 12.6486 20.8283 -7.93988 -28.7934 -7.27095 -4.70117 TIMING: 39640500 CPU: 8797.37, 0.00935388/step Wall: 8797.37, 0.00935388/step, 26.9171 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39640500 1880.2335 10323.8824 6934.5651 90.5572 -81558.0150 745.3390 0.0000 0.0000 24434.9062 -37148.5316 310.5220 -61583.4378 -36970.7828 309.0935 96.5902 111.3205 350177.9034 -17.6593 -17.3090 LDB: ============= START OF LOAD BALANCING ============== 8803.55 LDB: ============== END OF LOAD BALANCING =============== 8803.55 LDB: =============== DONE WITH MIGRATION ================ 8803.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8803.93 LDB: Largest compute 1642 load 0.042097 is 12.8% of average load 0.327693 LDB: Average compute 0.011173 is 3.4% of average load 0.327693 LDB: TIME 8803.93 LOAD: AVG 0.327693 MAX 0.357656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8803.93 LOAD: AVG 0.327693 MAX 0.357656 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8803.93 LOAD: AVG 0.327693 MAX 0.345091 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8803.94 LDB: =============== DONE WITH MIGRATION ================ 8803.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 39641000 -212.362 70.2858 -731.483 70.2858 -265.721 -604.237 -731.483 -604.237 109.15 GPRESSURE: 39641000 -139.752 102.234 -701.129 121.19 -248.855 -472.899 -631.898 -576.144 27.5276 PRESSAVG: 39641000 64.0811 -42.8096 -77.2111 -42.8096 -60.8258 10.9608 -77.2111 10.9608 -6.8587 GPRESSAVG: 39641000 61.2639 -45.0013 -78.0257 -42.3786 -60.8763 10.9052 -76.9982 9.54595 -6.68231 TIMING: 39641000 CPU: 8802.03, 0.00932945/step Wall: 8802.03, 0.00932945/step, 26.8455 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39641000 1905.8521 10444.5095 6919.8702 92.0540 -81328.4827 590.8442 0.0000 0.0000 24407.2924 -36968.0603 310.1710 -61375.3527 -36785.3141 310.3884 -122.9776 -120.3596 351899.7781 -1.2011 -2.0982 PRESSURE: 39641500 -745.461 58.6843 -157.825 58.6843 6.75258 5.44007 -157.825 5.44007 -640.376 GPRESSURE: 39641500 -594.108 -65.4948 -67.2527 86.9551 -116.98 -111.223 -207.867 136.005 -590.725 PRESSAVG: 39641500 -55.5654 -17.1516 14.4921 -17.1516 65.6479 -9.90168 14.4921 -9.90168 21.9745 GPRESSAVG: 39641500 -53.8441 -18.194 14.8782 -15.2973 66.5364 -8.15786 13.3316 -9.28791 21.1491 TIMING: 39641500 CPU: 8806.67, 0.00927994/step Wall: 8806.67, 0.00927993/step, 26.7017 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39641500 1936.9722 10453.8840 6933.8634 84.3314 -81321.9213 552.5327 0.0000 0.0000 24458.8125 -36901.5251 310.8258 -61360.3376 -36721.4237 311.4024 -459.6948 -433.9374 350288.9312 10.6857 11.2805 PRESSURE: 39642000 -312.467 235.092 86.8061 235.092 555.884 -104.159 86.8061 -104.159 -213.202 GPRESSURE: 39642000 -187.412 260.335 67.4082 222.083 487.352 -59.7532 -34.9666 -235.115 -206.496 PRESSAVG: 39642000 -21.2052 2.6931 -24.4145 2.6931 24.3314 -75.808 -24.4145 -75.808 -42.2196 GPRESSAVG: 39642000 -21.7377 3.94046 -25.1564 3.41231 24.4224 -76.4401 -24.8952 -75.4623 -42.1999 TIMING: 39642000 CPU: 8811.3, 0.00925999/step Wall: 8811.3, 0.00925999/step, 26.643 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39642000 1931.4729 10369.4869 6871.7392 85.6181 -81191.1256 573.9194 0.0000 0.0000 24522.7992 -36836.0898 311.6389 -61358.8891 -36656.4757 310.3467 10.0717 31.1482 350436.3590 -13.0311 -13.1717 PRESSURE: 39642500 -206.206 -417.123 23.9251 -417.123 -336.333 -228.435 23.9251 -228.435 197.066 GPRESSURE: 39642500 -319.467 -366.156 23.3845 -311.579 -166.442 -141.005 15.3758 -259.535 271.383 PRESSAVG: 39642500 -23.0082 -63.1187 -12.449 -63.1187 1.34184 -29.3322 -12.449 -29.3322 12.441 GPRESSAVG: 39642500 -23.0886 -63.7356 -12.8053 -63.572 1.04458 -27.4083 -11.322 -31.302 12.9373 TIMING: 39642500 CPU: 8815.92, 0.00922801/step Wall: 8815.92, 0.00922801/step, 26.5497 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39642500 1886.0404 10433.0268 6976.2980 87.2855 -81289.3290 594.3909 0.0000 0.0000 24461.2432 -36851.0443 310.8567 -61312.2874 -36674.4998 311.3831 -115.1576 -71.5087 351498.5080 -3.0751 -3.0356 LDB: ============= START OF LOAD BALANCING ============== 8818.38 LDB: ============== END OF LOAD BALANCING =============== 8818.38 LDB: =============== DONE WITH MIGRATION ================ 8818.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8818.75 LDB: Largest compute 1074 load 0.042972 is 13.1% of average load 0.328949 LDB: Average compute 0.011232 is 3.4% of average load 0.328949 LDB: TIME 8818.75 LOAD: AVG 0.328949 MAX 0.358896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8818.75 LOAD: AVG 0.328949 MAX 0.358896 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8818.76 LOAD: AVG 0.328949 MAX 0.346263 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8818.76 LDB: =============== DONE WITH MIGRATION ================ 8818.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39643000 -140.771 -299.554 -223.461 -299.554 478.377 -181.309 -223.461 -181.309 32.1163 GPRESSURE: 39643000 -33.5826 -271.329 -272.924 -51.7812 355.926 -24.1396 -41.4884 -183.83 36.2631 PRESSAVG: 39643000 -60.6128 -40.9448 -53.9456 -40.9448 10.1413 24.7499 -53.9456 24.7499 -24.7847 GPRESSAVG: 39643000 -62.2088 -40.9518 -53.5779 -40.3695 10.7481 23.96 -53.5005 23.1229 -22.5683 TIMING: 39643000 CPU: 8820.56, 0.00928865/step Wall: 8820.56, 0.00928865/step, 26.7229 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39643000 1886.1281 10502.8317 6956.7905 96.5901 -81424.7789 633.5133 0.0000 0.0000 24273.2407 -37075.6845 308.4675 -61348.9252 -36894.2918 310.6038 123.2410 119.5356 349493.8659 -25.0854 -24.6763 PRESSURE: 39643500 -247.41 -18.6168 94.5203 -18.6168 -310.197 -4.33123 94.5203 -4.33123 4.09135 GPRESSURE: 39643500 -257.081 -104.883 83.8405 -107.92 -137.006 -95.3015 -36.5758 1.52761 -110.086 PRESSAVG: 39643500 -43.7674 -51.6938 -35.3904 -51.6938 54.8283 -25.3687 -35.3904 -25.3687 15.6054 GPRESSAVG: 39643500 -42.2301 -52.5949 -34.755 -52.0894 55.4377 -24.6291 -36.0522 -25.19 15.4232 TIMING: 39643500 CPU: 8825.2, 0.00927163/step Wall: 8825.2, 0.00927163/step, 26.6727 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39643500 1851.6670 10438.2982 6938.5200 94.9797 -81613.0676 756.5615 0.0000 0.0000 24401.9306 -37131.1106 310.1029 -61533.0412 -36943.0505 310.0200 -184.5051 -168.0574 351457.4753 8.8888 9.5436 PRESSURE: 39644000 -58.9372 -40.8527 -287.582 -40.8527 496.876 -208.828 -287.582 -208.828 445.848 GPRESSURE: 39644000 -54.4926 -52.2725 -328.354 82.995 527.161 -235.304 -391.99 -130.072 542.991 PRESSAVG: 39644000 -89.3186 -28.4951 41.3225 -28.4951 59.9691 -10.9628 41.3225 -10.9628 -16.498 GPRESSAVG: 39644000 -88.6061 -28.1663 40.182 -29.6781 59.8517 -11.5289 40.8563 -9.48407 -15.7678 TIMING: 39644000 CPU: 8829.79, 0.00919834/step Wall: 8829.79, 0.00919834/step, 26.4606 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39644000 1895.7583 10484.7476 6935.5746 92.6065 -81243.7005 548.9175 0.0000 0.0000 24229.3163 -37056.7796 307.9093 -61286.0959 -36888.5074 309.8246 294.5955 338.5531 351140.9672 -15.2825 -14.8407 LDB: ============= START OF LOAD BALANCING ============== 8833.18 LDB: ============== END OF LOAD BALANCING =============== 8833.18 LDB: =============== DONE WITH MIGRATION ================ 8833.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8833.56 LDB: Largest compute 3084 load 0.042492 is 12.9% of average load 0.328922 LDB: Average compute 0.011234 is 3.4% of average load 0.328922 LDB: TIME 8833.56 LOAD: AVG 0.328922 MAX 0.350589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8833.56 LOAD: AVG 0.328922 MAX 0.350589 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8833.56 LOAD: AVG 0.328922 MAX 0.346553 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8833.56 LDB: =============== DONE WITH MIGRATION ================ 8833.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 39644500 -577.419 -196.269 -130.221 -196.269 -501.646 -57.4966 -130.221 -57.4966 -199.77 GPRESSURE: 39644500 -380.789 -100.728 -33.5377 54.3797 -564.344 -98.3826 -72.0414 1.25228 -281.694 PRESSAVG: 39644500 -9.93938 -57.2318 15.9264 -57.2318 12.4982 -10.6442 15.9264 -10.6442 5.86464 GPRESSAVG: 39644500 -10.9625 -59.2451 16.2178 -55.5171 12.8585 -10.3674 18.0373 -11.0942 6.29026 TIMING: 39644500 CPU: 8834.44, 0.00929456/step Wall: 8834.44, 0.00929456/step, 26.7361 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39644500 1866.9785 10250.9594 6894.2606 99.7176 -81005.1278 356.4334 0.0000 0.0000 24554.8260 -36981.9523 312.0459 -61536.7784 -36800.1081 309.6585 -426.2782 -408.9425 350699.8708 2.8078 2.7288 WRITING COORDINATES TO DCD FILE AT STEP 39645000 WRITING COORDINATES TO RESTART FILE AT STEP 39645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39645000 -61.8952 50.9259 35.1545 50.9259 -601.913 27.8091 35.1545 27.8091 -100.263 GPRESSURE: 39645000 -89.2521 -37.7072 28.5361 -18.2874 -523.15 132.76 84.6342 -147.939 -125.688 PRESSAVG: 39645000 -14.9218 -4.74098 24.0039 -4.74098 31.1215 -14.6198 24.0039 -14.6198 9.3695 GPRESSAVG: 39645000 -14.6232 -5.55954 24.5466 -7.33246 32.3215 -13.0989 22.9619 -13.5051 7.82295 TIMING: 39645000 CPU: 8839.1, 0.00931078/step Wall: 8839.1, 0.00931078/step, 26.7814 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39645000 1931.4293 10465.2758 6912.3921 79.7615 -81144.2607 628.7577 0.0000 0.0000 24493.8247 -36632.8197 311.2707 -61126.6444 -36459.0873 311.5064 -254.6903 -246.0298 351026.3006 8.5230 8.5071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39645000 PRESSURE: 39645500 -35.4265 -709.235 -53.741 -709.235 131.931 -27.5075 -53.741 -27.5075 102.209 GPRESSURE: 39645500 -115.614 -616.729 48.542 -506.879 184.575 -38.6956 -41.8947 -49.0093 181.912 PRESSAVG: 39645500 -12.4915 -21.2732 -24.4913 -21.2732 32.5125 -54.3176 -24.4913 -54.3176 -12.8104 GPRESSAVG: 39645500 -12.764 -19.1269 -24.6273 -22.1644 30.4784 -55.1667 -24.9943 -53.8957 -10.9046 TIMING: 39645500 CPU: 8843.72, 0.00924329/step Wall: 8843.72, 0.00924329/step, 26.586 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39645500 1896.5320 10428.4336 7009.6318 93.7635 -81187.9572 565.0673 0.0000 0.0000 24451.8473 -36742.6816 310.7373 -61194.5289 -36575.9130 311.4460 66.2381 83.6240 349983.4366 2.4036 2.2699 LDB: ============= START OF LOAD BALANCING ============== 8848.04 LDB: ============== END OF LOAD BALANCING =============== 8848.04 LDB: =============== DONE WITH MIGRATION ================ 8848.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8848.42 LDB: Largest compute 3381 load 0.042516 is 12.9% of average load 0.329467 LDB: Average compute 0.011250 is 3.4% of average load 0.329467 LDB: TIME 8848.42 LOAD: AVG 0.329467 MAX 0.356744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8848.43 LOAD: AVG 0.329467 MAX 0.356744 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8848.43 LOAD: AVG 0.329467 MAX 0.347191 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8848.43 LDB: =============== DONE WITH MIGRATION ================ 8848.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 39646000 -396.826 -69.6396 220.677 -69.6396 -489.538 349.26 220.677 349.26 -425.107 GPRESSURE: 39646000 -329.007 -51.9051 327.371 39.1176 -467.858 418.797 156.387 326.04 -413.52 PRESSAVG: 39646000 0.877516 17.5271 36.1964 17.5271 18.3218 -45.9765 36.1964 -45.9765 3.17453 GPRESSAVG: 39646000 2.05259 16.8679 36.9257 19.7874 16.9961 -47.2105 37.5042 -45.3178 2.39178 TIMING: 39646000 CPU: 8848.36, 0.00928883/step Wall: 8848.36, 0.00928883/step, 26.7157 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39646000 1894.0399 10350.2458 6967.8636 92.0363 -81454.5082 563.6177 0.0000 0.0000 24694.2989 -36892.4059 313.8184 -61586.7048 -36706.4070 310.6699 -437.1569 -403.4615 351438.1492 7.4579 7.1468 PRESSURE: 39646500 -480.149 -106.792 70.5403 -106.792 88.9454 -358.894 70.5403 -358.894 -180.311 GPRESSURE: 39646500 -356.206 -150.987 -76.139 -152.714 16.412 -223.6 169.982 -203.683 -108.665 PRESSAVG: 39646500 -85.6847 -26.8802 42.8923 -26.8802 60.9824 -30.0399 42.8923 -30.0399 -9.85855 GPRESSAVG: 39646500 -85.249 -30.4094 42.1016 -26.0263 61.8736 -29.5974 42.2939 -31.9558 -11.5452 TIMING: 39646500 CPU: 8852.98, 0.00923273/step Wall: 8852.98, 0.00923273/step, 26.5531 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39646500 1893.0562 10458.4663 6901.0804 88.8937 -81622.8226 703.5621 0.0000 0.0000 24237.9929 -37339.7711 308.0196 -61577.7640 -37158.8002 309.9871 -190.5049 -149.4864 350436.7190 -11.5203 -11.6402 PRESSURE: 39647000 98.329 82.9346 -180.251 82.9346 241.617 -227.566 -180.251 -227.566 -211.781 GPRESSURE: 39647000 17.11 -64.7566 -112.444 234.404 348.563 -157.941 -59.9896 -216.408 -230.022 PRESSAVG: 39647000 -39.7205 -2.87552 -9.29459 -2.87552 42.2395 -25.9806 -9.29459 -25.9806 -2.41206 GPRESSAVG: 39647000 -40.3401 -1.94677 -9.01095 -3.97898 42.3439 -26.787 -9.6744 -27.2481 -4.08895 TIMING: 39647000 CPU: 8857.59, 0.00921409/step Wall: 8857.59, 0.00921409/step, 26.4982 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39647000 1864.3830 10508.2075 6908.5231 93.6828 -81559.8808 644.6611 0.0000 0.0000 24124.4077 -37416.0156 306.5761 -61540.4233 -37248.4432 309.1307 42.7218 45.2169 350373.3089 0.0356 -0.6951 LDB: ============= START OF LOAD BALANCING ============== 8862.83 LDB: ============== END OF LOAD BALANCING =============== 8862.83 LDB: =============== DONE WITH MIGRATION ================ 8862.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8863.2 LDB: Largest compute 3084 load 0.042426 is 12.9% of average load 0.328652 LDB: Average compute 0.011235 is 3.4% of average load 0.328652 LDB: TIME 8863.2 LOAD: AVG 0.328652 MAX 0.354417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8863.2 LOAD: AVG 0.328652 MAX 0.354417 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8863.2 LOAD: AVG 0.328652 MAX 0.346354 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8863.21 LDB: =============== DONE WITH MIGRATION ================ 8863.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 39647500 172.581 111.247 45.9248 111.247 43.231 90.084 45.9248 90.084 266.993 GPRESSURE: 39647500 364.47 208.867 117.917 116.735 -70.5338 126.065 -133.318 -31.3509 330.53 PRESSAVG: 39647500 33.1528 55.8561 -19.4222 55.8561 -30.004 -13.7497 -19.4222 -13.7497 24.3398 GPRESSAVG: 39647500 33.2318 55.5105 -18.1652 55.3163 -31.0969 -13.2955 -18.674 -13.254 25.7079 TIMING: 39647500 CPU: 8862.22, 0.00927281/step Wall: 8862.22, 0.00927281/step, 26.6658 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39647500 1879.5514 10306.3639 6855.3026 89.5981 -81482.6987 720.7134 0.0000 0.0000 24349.4190 -37281.7502 309.4356 -61631.1693 -37104.9864 308.9473 160.9352 208.1555 348995.1603 9.1629 9.2809 PRESSURE: 39648000 60.3642 110.284 81.5016 110.284 562.276 194.966 81.5016 194.966 576.609 GPRESSURE: 39648000 94.9922 115.012 21 43.3698 664.846 57.3376 89.1645 55.3353 547.15 PRESSAVG: 39648000 -51.5015 -36.5382 57.7176 -36.5382 36.825 -3.04529 57.7176 -3.04529 20.048 GPRESSAVG: 39648000 -50.0877 -38.1293 58.1992 -34.6308 33.5566 -3.36656 56.6612 -4.46955 20.4065 TIMING: 39648000 CPU: 8866.85, 0.00925907/step Wall: 8866.85, 0.00925907/step, 26.625 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39648000 1799.5338 10452.4201 6896.6240 100.9228 -81474.3361 651.0537 0.0000 0.0000 24237.5379 -37336.2437 308.0138 -61573.7816 -37152.7337 308.1330 399.7497 435.6629 350410.2400 1.7905 1.2918 PRESSURE: 39648500 -333.021 -339.226 278.216 -339.226 -383.903 193.644 278.216 193.644 274.622 GPRESSURE: 39648500 -295.981 -245.33 249.188 -397.219 -316.546 238.569 263.656 228.277 241.674 PRESSAVG: 39648500 -88.1267 -32.9206 117.145 -32.9206 81.3213 17.3313 117.145 17.3313 -36.6385 GPRESSAVG: 39648500 -88.5001 -34.3104 116.739 -32.6051 82.3124 17.2631 115.65 16.3627 -38.0753 TIMING: 39648500 CPU: 8871.48, 0.00926008/step Wall: 8871.48, 0.00926008/step, 26.6266 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39648500 1923.1114 10346.9554 6854.5988 87.0755 -81407.5873 679.7076 0.0000 0.0000 24298.3962 -37217.7425 308.7872 -61516.1387 -37043.6116 308.8277 -147.4342 -123.6178 351062.5352 -14.4813 -14.7543 LDB: ============= START OF LOAD BALANCING ============== 8877.64 LDB: ============== END OF LOAD BALANCING =============== 8877.64 LDB: =============== DONE WITH MIGRATION ================ 8877.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8878.02 LDB: Largest compute 1184 load 0.041087 is 12.4% of average load 0.331402 LDB: Average compute 0.011314 is 3.4% of average load 0.331402 LDB: TIME 8878.02 LOAD: AVG 0.331402 MAX 0.35849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8878.02 LOAD: AVG 0.331402 MAX 0.35849 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8878.03 LOAD: AVG 0.331402 MAX 0.34892 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8878.03 LDB: =============== DONE WITH MIGRATION ================ 8878.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 39649000 -147.187 231.886 -110.584 231.886 -216.854 200.781 -110.584 200.781 -295.26 GPRESSURE: 39649000 -97.9367 199.262 70.299 -12.6694 -215.357 104.336 32.4358 68.1609 -322.799 PRESSAVG: 39649000 -20.215 -50.5824 11.4798 -50.5824 46.2366 -19.0663 11.4798 -19.0663 -9.49457 GPRESSAVG: 39649000 -20.1352 -49.7212 10.2472 -49.0619 46.2862 -20.2091 9.73684 -19.3752 -10.6019 TIMING: 39649000 CPU: 8876.12, 0.00928397/step Wall: 8876.12, 0.00928397/step, 26.694 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39649000 1912.0851 10472.9619 6917.6056 90.7774 -81511.6757 706.6101 0.0000 0.0000 24456.6875 -36954.9481 310.7988 -61411.6356 -36769.5116 309.6488 -219.7671 -212.0310 349367.8721 5.5090 5.1830 PRESSURE: 39649500 -278.959 -158.725 79.4257 -158.725 -107.95 -149.391 79.4257 -149.391 -334.796 GPRESSURE: 39649500 -121.135 -281.049 39.8077 -78.0675 -197.469 47.2274 -50.4345 -131.139 -331.46 PRESSAVG: 39649500 -38.9485 -23.0488 -73.5342 -23.0488 20.9309 -3.10945 -73.5342 -3.10945 -25.0105 GPRESSAVG: 39649500 -38.0807 -22.9039 -71.7793 -24.9356 20.5232 -1.51926 -74.1485 -1.80802 -26.0979 TIMING: 39649500 CPU: 8880.73, 0.00920555/step Wall: 8880.73, 0.00920555/step, 26.4672 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39649500 1953.3448 10482.5037 6906.6723 86.0594 -81406.0109 685.1048 0.0000 0.0000 24425.2741 -36867.0519 310.3996 -61292.3260 -36687.2109 310.7887 -240.5686 -216.6878 351917.1277 -14.3427 -14.5518 WRITING COORDINATES TO DCD FILE AT STEP 39650000 WRITING COORDINATES TO RESTART FILE AT STEP 39650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39650000 228.618 51.3413 -129.937 51.3413 178.134 -163.956 -129.937 -163.956 112.205 GPRESSURE: 39650000 245.079 212.982 -243.685 30.0983 149.204 -210.868 -10.4433 -112.277 115.5 PRESSAVG: 39650000 -68.7804 24.133 -43.8109 24.133 62.5624 -53.6936 -43.8109 -53.6936 -22.893 GPRESSAVG: 39650000 -70.0888 24.4504 -46.1924 25.0693 60.8404 -53.3167 -45.2602 -52.0623 -22.5403 TIMING: 39650000 CPU: 8885.38, 0.00930786/step Wall: 8885.38, 0.00930786/step, 26.7601 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39650000 1932.6758 10381.2237 6870.4873 85.1228 -81251.0332 472.5563 0.0000 0.0000 24532.7608 -36976.2066 311.7655 -61508.9674 -36792.8946 310.8145 172.9855 169.9276 350167.2994 -9.7036 -10.5963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39650000 PRESSURE: 39650500 -205.405 -117.697 -150.065 -117.697 -207.901 -261.263 -150.065 -261.263 -232.317 GPRESSURE: 39650500 -209.034 -144.538 -191.712 -84.9631 -88.1151 -223.354 -195.868 -296.083 -300.904 PRESSAVG: 39650500 18.0747 16.8475 -31.6126 16.8475 31.4279 5.24826 -31.6126 5.24826 -21.7577 GPRESSAVG: 39650500 19.2898 15.1449 -31.3919 17.2228 30.0694 5.90407 -30.5647 3.83027 -23.0016 TIMING: 39650500 CPU: 8890.03, 0.00930466/step Wall: 8890.03, 0.00930466/step, 26.7496 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39650500 1909.2637 10345.8851 6858.4943 90.3304 -81389.4767 474.5813 0.0000 0.0000 24387.0963 -37323.8256 309.9144 -61710.9219 -37142.4694 310.0830 -215.2078 -199.3510 350678.7243 9.2483 8.7859 LDB: ============= START OF LOAD BALANCING ============== 8892.49 LDB: ============== END OF LOAD BALANCING =============== 8892.49 LDB: =============== DONE WITH MIGRATION ================ 8892.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8892.87 LDB: Largest compute 1074 load 0.043631 is 13.2% of average load 0.329690 LDB: Average compute 0.011237 is 3.4% of average load 0.329690 LDB: TIME 8892.87 LOAD: AVG 0.32969 MAX 0.3538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8892.87 LOAD: AVG 0.32969 MAX 0.3538 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8892.87 LOAD: AVG 0.32969 MAX 0.347177 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8892.88 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8892.88 PRESSURE: 39651000 136.374 83.0225 91.007 83.0225 -108.772 44.1967 91.007 44.1967 23.543 GPRESSURE: 39651000 218.755 159.918 55.6783 -133.228 -14.6559 275.69 53.199 19.9267 -126.629 PRESSAVG: 39651000 7.51586 34.4732 -55.1303 34.4732 -8.21076 -33.4351 -55.1303 -33.4351 4.89114 GPRESSAVG: 39651000 6.91369 34.4384 -54.605 34.3433 -9.44315 -34.0176 -54.3028 -30.5551 4.4174 TIMING: 39651000 CPU: 8894.67, 0.00927876/step Wall: 8894.67, 0.00927876/step, 26.6739 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39651000 1870.9591 10542.4234 6875.2743 86.7945 -81437.2015 753.7481 0.0000 0.0000 24185.6921 -37122.3100 307.3549 -61308.0021 -36949.7044 309.3298 17.0483 25.8233 350355.1920 1.3988 0.6293 PRESSURE: 39651500 486.888 98.6709 239.346 98.6709 -199.429 20.0938 239.346 20.0938 -386.304 GPRESSURE: 39651500 639.832 -65.119 267.186 45.3969 -186.076 -78.4359 7.86651 -152.811 -436.064 PRESSAVG: 39651500 -11.576 3.78342 -5.6283 3.78342 44.3934 -49.1937 -5.6283 -49.1937 -21.4095 GPRESSAVG: 39651500 -12.0154 4.41724 -6.83804 2.32373 43.8739 -48.694 -6.28437 -48.7324 -21.7981 TIMING: 39651500 CPU: 8899.29, 0.00923131/step Wall: 8899.29, 0.00923131/step, 26.5362 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39651500 1906.9874 10383.9974 6879.6167 105.9151 -81120.2344 524.1756 0.0000 0.0000 24209.4590 -37110.0831 307.6570 -61319.5421 -36924.2306 310.3458 -32.9485 5.8974 350217.1995 3.8026 3.3535 PRESSURE: 39652000 -474.42 -243.933 -109.79 -243.933 367.513 -120.919 -109.79 -120.919 347.335 GPRESSURE: 39652000 -245.91 -250.252 32.6814 -203.698 313.462 -122.083 -242.219 -12.1387 244.771 PRESSAVG: 39652000 -30.6634 2.70581 15.5572 2.70581 -6.89278 -13.6383 15.5572 -13.6383 25.0126 GPRESSAVG: 39652000 -31.5303 3.74999 14.3312 3.76261 -8.88225 -14.9822 13.8185 -15.18 26.0343 TIMING: 39652000 CPU: 8903.9, 0.00922775/step Wall: 8903.9, 0.00922775/step, 26.5247 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39652000 1886.5410 10455.2471 6912.7151 103.5275 -81405.6368 693.3571 0.0000 0.0000 24300.3956 -37053.8533 308.8126 -61354.2489 -36870.8678 309.4618 80.1425 104.1078 349734.4100 -4.1812 -4.7927 LDB: ============= START OF LOAD BALANCING ============== 8907.28 LDB: ============== END OF LOAD BALANCING =============== 8907.28 LDB: =============== DONE WITH MIGRATION ================ 8907.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8907.65 LDB: Largest compute 1074 load 0.042042 is 12.7% of average load 0.330187 LDB: Average compute 0.011277 is 3.4% of average load 0.330187 LDB: TIME 8907.65 LOAD: AVG 0.330187 MAX 0.357354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8907.65 LOAD: AVG 0.330187 MAX 0.357354 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8907.66 LOAD: AVG 0.330187 MAX 0.347924 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8907.66 LDB: =============== DONE WITH MIGRATION ================ 8907.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 39652500 -355.634 -106.196 48.5823 -106.196 -253.775 -697.767 48.5823 -697.767 -74.9638 GPRESSURE: 39652500 -494.334 -93.8264 -5.93968 -60.7312 -114.505 -629.616 77.3673 -657.597 3.29817 PRESSAVG: 39652500 -50.4057 -83.8393 -12.3575 -83.8393 71.2909 -60.9461 -12.3575 -60.9461 1.95753 GPRESSAVG: 39652500 -50.3057 -83.4403 -10.5861 -83.7096 71.0014 -60.9262 -11.9938 -61.2205 1.48009 TIMING: 39652500 CPU: 8908.55, 0.00928706/step Wall: 8908.55, 0.00928706/step, 26.6938 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39652500 1859.8840 10444.5326 6937.9335 94.8536 -81001.3084 297.3537 0.0000 0.0000 24365.5999 -37001.1511 309.6412 -61366.7510 -36819.1856 309.2629 -228.1241 -201.8472 351301.0141 7.6142 7.3919 PRESSURE: 39653000 -36.5457 -161.92 -296.031 -161.92 -255.82 -49.7439 -296.031 -49.7439 -197.106 GPRESSURE: 39653000 -24.4419 -192.403 -196.455 -79.1143 -107.394 14.797 -237.248 -29.3866 -342.511 PRESSAVG: 39653000 -28.0406 -44.6288 21.5284 -44.6288 28.968 11.9095 21.5284 11.9095 14.0248 GPRESSAVG: 39653000 -27.2086 -44.3125 22.4524 -43.1868 28.664 10.4163 20.2332 12.4387 14.4445 TIMING: 39653000 CPU: 8913.18, 0.00926821/step Wall: 8913.18, 0.00926821/step, 26.6384 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39653000 1926.2206 10322.8292 6802.9460 71.0898 -81172.8404 538.4222 0.0000 0.0000 24363.0485 -37148.2841 309.6088 -61511.3326 -36965.1259 310.2096 -163.1569 -158.1156 349218.6039 4.9841 5.3000 PRESSURE: 39653500 27.7415 -226.343 -194.761 -226.343 -164.361 168.86 -194.761 168.86 -101.611 GPRESSURE: 39653500 111.067 -189.008 -357.573 -210.274 -277.097 -119.87 -159.603 13.498 -113.426 PRESSAVG: 39653500 -17.2561 -28.4708 74.1238 -28.4708 7.07188 13.3201 74.1238 13.3201 -3.2953 GPRESSAVG: 39653500 -18.3622 -27.0926 74.6057 -28.0609 8.66241 12.613 76.5339 10.7399 -2.84595 TIMING: 39653500 CPU: 8917.8, 0.00924907/step Wall: 8917.8, 0.00924907/step, 26.5821 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39653500 1971.5983 10432.9361 6891.9794 86.9329 -81343.5822 576.9445 0.0000 0.0000 24582.4260 -36800.7650 312.3967 -61383.1910 -36628.0982 310.1582 -79.4104 -93.1519 350213.4697 -4.4932 -4.1819 LDB: ============= START OF LOAD BALANCING ============== 8922.12 LDB: ============== END OF LOAD BALANCING =============== 8922.12 LDB: =============== DONE WITH MIGRATION ================ 8922.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8922.49 LDB: Largest compute 3083 load 0.044234 is 13.4% of average load 0.329905 LDB: Average compute 0.011269 is 3.4% of average load 0.329905 LDB: TIME 8922.49 LOAD: AVG 0.329905 MAX 0.355058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8922.49 LOAD: AVG 0.329905 MAX 0.355058 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8922.5 LOAD: AVG 0.329905 MAX 0.347774 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8922.5 LDB: =============== DONE WITH MIGRATION ================ 8922.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39654000 316.927 -172.999 97.6541 -172.999 187.545 -100.032 97.6541 -100.032 -228.766 GPRESSURE: 39654000 348.517 -194.716 84.6678 -130.715 183.72 -128.665 -38.7628 -364.693 -233.556 PRESSAVG: 39654000 -24.7144 -43.7321 14.9329 -43.7321 -24.6455 28.3458 14.9329 28.3458 45.2703 GPRESSAVG: 39654000 -23.8829 -44.2443 16.1522 -43.9207 -23.9834 27.7617 13.968 26.5891 46.4212 TIMING: 39654000 CPU: 8922.45, 0.00928224/step Wall: 8922.45, 0.00928223/step, 26.6761 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39654000 1893.3897 10283.0323 6933.4902 89.3388 -81525.1129 634.8100 0.0000 0.0000 24456.5497 -37234.5022 310.7970 -61691.0519 -37050.2418 311.2590 91.9021 99.5601 350237.5486 -1.3632 -0.4817 PRESSURE: 39654500 -164.796 169.047 19.8208 169.047 59.7678 356.727 19.8208 356.727 236.255 GPRESSURE: 39654500 -59.0108 51.6463 86.9036 220.065 96.3187 278.507 -15.7557 107.974 191.511 PRESSAVG: 39654500 -61.5719 -29.4228 -52.3647 -29.4228 38.4521 41.2527 -52.3647 41.2527 -9.14998 GPRESSAVG: 39654500 -61.1048 -30.4292 -50.796 -28.9948 37.641 41.4078 -50.218 41.0277 -10.297 TIMING: 39654500 CPU: 8927.09, 0.00928187/step Wall: 8927.09, 0.00928188/step, 26.6738 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39654500 1929.3767 10550.8552 6891.6854 84.2133 -81418.7993 637.1499 0.0000 0.0000 24459.7153 -36865.8033 310.8372 -61325.5187 -36690.0002 311.2644 43.7424 76.2729 349015.1857 -10.7566 -11.2536 WRITING COORDINATES TO DCD FILE AT STEP 39655000 WRITING COORDINATES TO RESTART FILE AT STEP 39655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39655000 476.403 183.702 151.002 183.702 75.9819 -139.413 151.002 -139.413 -114.681 GPRESSURE: 39655000 456.459 145.403 213.109 413.725 148.407 -133.405 103.04 -310.658 -81.7724 PRESSAVG: 39655000 -12.1893 49.0491 -1.23136 49.0491 52.1654 -10.7273 -1.23136 -10.7273 -29.0439 GPRESSAVG: 39655000 -11.9179 48.8037 -0.218916 48.0407 52.1396 -9.19231 -1.43663 -11.121 -29.2716 TIMING: 39655000 CPU: 8931.72, 0.00926688/step Wall: 8931.72, 0.00926688/step, 26.6294 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39655000 1899.9687 10352.1470 6912.9228 81.2855 -81489.1006 664.6395 0.0000 0.0000 24594.7162 -36983.4209 312.5529 -61578.1371 -36805.1700 310.4473 145.9013 174.3643 349747.7710 3.6441 3.6500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39655000 LDB: ============= START OF LOAD BALANCING ============== 8936.95 LDB: ============== END OF LOAD BALANCING =============== 8936.95 LDB: =============== DONE WITH MIGRATION ================ 8936.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8937.32 LDB: Largest compute 454 load 0.045346 is 13.8% of average load 0.328381 LDB: Average compute 0.011222 is 3.4% of average load 0.328381 LDB: TIME 8937.33 LOAD: AVG 0.328381 MAX 0.354323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8937.33 LOAD: AVG 0.328381 MAX 0.354323 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8937.33 LOAD: AVG 0.328381 MAX 0.346184 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8937.33 LDB: =============== DONE WITH MIGRATION ================ 8937.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39655500 -694.028 -38.9523 -226.742 -38.9523 -498.033 120.435 -226.742 120.435 -89.3016 GPRESSURE: 39655500 -594.938 -101.106 -72.5432 64.4841 -531.163 136.191 -69.3399 45.2112 -56.6679 PRESSAVG: 39655500 -52.0834 -15.7933 -8.04507 -15.7933 20.0626 12.5499 -8.04507 12.5499 41.4048 GPRESSAVG: 39655500 -52.2447 -14.4319 -7.51484 -13.3709 20.6054 12.446 -7.58682 10.1579 41.7935 TIMING: 39655500 CPU: 8936.36, 0.00928586/step Wall: 8936.36, 0.00928586/step, 26.6827 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39655500 1933.7854 10322.9650 6902.8815 98.5042 -81008.8549 223.3479 0.0000 0.0000 24485.4899 -37041.8809 311.1648 -61527.3708 -36860.7444 310.0633 -427.1208 -394.2560 351092.4572 3.1280 3.3848 PRESSURE: 39656000 -332.35 -84.0645 202.084 -84.0645 -282.288 207.574 202.084 207.574 -238.765 GPRESSURE: 39656000 -144.504 -35.6006 66.806 -296.895 -362.6 60.6823 126.398 153.072 -320.963 PRESSAVG: 39656000 -33.0205 28.7155 -3.71403 28.7155 13.953 -16.0368 -3.71403 -16.0368 -25.2645 GPRESSAVG: 39656000 -32.198 27.716 -3.64375 27.207 12.2551 -16.9444 -3.95714 -16.2535 -25.1021 TIMING: 39656000 CPU: 8940.99, 0.00924761/step Wall: 8940.99, 0.00924761/step, 26.5715 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39656000 1842.5535 10613.6311 6914.5765 96.8874 -81232.3211 663.9371 0.0000 0.0000 24434.4024 -36666.3332 310.5156 -61100.7356 -36497.6379 311.5409 -284.4675 -276.0223 352116.0219 -14.7773 -15.0150 PRESSURE: 39656500 -90.85 2.07841 -190.371 2.07841 355.395 -168.603 -190.371 -168.603 -589.201 GPRESSURE: 39656500 11.6261 -105.184 -8.79599 -22.2253 395.058 -158.732 -235.899 -181.507 -564.668 PRESSAVG: 39656500 6.73159 -40.8715 4.06812 -40.8715 -14.7541 48.4378 4.06812 48.4378 -29.9628 GPRESSAVG: 39656500 4.59722 -41.9239 5.70215 -41.849 -13.1717 47.8367 1.06724 49.0409 -29.8153 TIMING: 39656500 CPU: 8945.62, 0.00927205/step Wall: 8945.62, 0.00927205/step, 26.6404 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39656500 1951.5977 10471.7195 6947.7946 92.1833 -81546.6529 832.2717 0.0000 0.0000 24292.2836 -36958.8025 308.7095 -61251.0861 -36790.4379 311.3806 -108.2186 -52.6614 350296.5354 -12.6618 -12.7966 LDB: ============= START OF LOAD BALANCING ============== 8951.8 LDB: ============== END OF LOAD BALANCING =============== 8951.8 LDB: =============== DONE WITH MIGRATION ================ 8951.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8952.17 LDB: Largest compute 1140 load 0.040649 is 12.4% of average load 0.328602 LDB: Average compute 0.011233 is 3.4% of average load 0.328602 LDB: TIME 8952.18 LOAD: AVG 0.328602 MAX 0.360536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8952.18 LOAD: AVG 0.328602 MAX 0.360536 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8952.18 LOAD: AVG 0.328602 MAX 0.346185 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8952.18 LDB: =============== DONE WITH MIGRATION ================ 8952.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 39657000 9.56639 82.3883 -332.875 82.3883 -94.4073 -141.397 -332.875 -141.397 190.055 GPRESSURE: 39657000 67.6526 -3.34338 -302.385 10.0853 -140.732 -149.327 -243.354 -165.054 256.271 PRESSAVG: 39657000 23.8293 18.5791 49.3651 18.5791 -38.062 -35.2009 49.3651 -35.2009 -24.887 GPRESSAVG: 39657000 25.9201 19.8196 48.1659 16.1898 -39.0709 -35.6974 50.7338 -35.1918 -24.6453 TIMING: 39657000 CPU: 8950.28, 0.0093162/step Wall: 8950.28, 0.0093162/step, 26.766 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39657000 1900.7469 10408.4327 6908.1707 91.1798 -81399.2344 650.0485 0.0000 0.0000 24273.4011 -37167.2546 308.4695 -61440.6556 -36990.2140 310.2082 35.0715 61.0640 350905.9364 -13.0399 -12.5987 PRESSURE: 39657500 368.236 286.558 245.866 286.558 -699.107 56.899 245.866 56.899 -157.593 GPRESSURE: 39657500 432.854 176.256 311.785 252.921 -759.519 23.6511 252.818 47.1937 -121.05 PRESSAVG: 39657500 60.323 61.7049 -23.3489 61.7049 -57.2791 3.78192 -23.3489 3.78192 -16.8181 GPRESSAVG: 39657500 59.6599 63.4934 -24.5484 59.8094 -57.6635 4.16507 -23.2676 4.78773 -16.4231 TIMING: 39657500 CPU: 8954.91, 0.00925597/step Wall: 8954.91, 0.00925597/step, 26.5916 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39657500 1912.3428 10376.0723 6882.8762 93.6920 -81233.4305 455.4491 0.0000 0.0000 24380.4361 -37132.5620 309.8298 -61512.9981 -36957.7195 309.5039 -162.8215 -149.2384 350462.0889 -4.5914 -4.8089 PRESSURE: 39658000 297.152 103.885 72.8198 103.885 279.374 -65.4055 72.8198 -65.4055 -204.916 GPRESSURE: 39658000 291.356 -49.1746 -9.86662 -37.3944 126.151 -67.6662 14.604 74.3679 1.3017 PRESSAVG: 39658000 12.4025 -14.3437 -23.4634 -14.3437 -0.97761 -2.51539 -23.4634 -2.51539 -2.40028 GPRESSAVG: 39658000 11.4308 -15.7954 -23.7094 -12.6036 -2.90811 -1.40885 -25.9671 -1.39958 -3.41059 TIMING: 39658000 CPU: 8959.56, 0.00930902/step Wall: 8959.56, 0.00930902/step, 26.7427 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39658000 1897.0499 10342.3460 6913.5611 90.8945 -81380.2704 753.1503 0.0000 0.0000 24256.8653 -37126.4033 308.2594 -61383.2686 -36950.5539 309.2495 123.8700 139.6027 349689.7931 3.0082 1.7040 PRESSURE: 39658500 -341.414 8.31031 -105.624 8.31031 33.5487 6.37128 -105.624 6.37128 492.081 GPRESSURE: 39658500 -202.929 -49.1792 -82.1255 -7.95303 20.0776 -195.037 -98.616 168.175 389.384 PRESSAVG: 39658500 -20.5824 -7.95923 10.704 -7.95923 35.4629 39.17 10.704 39.17 -19.1734 GPRESSAVG: 39658500 -20.8927 -8.23184 11.6285 -8.98871 36.1735 38.1169 11.4925 40.6956 -18.2843 TIMING: 39658500 CPU: 8964.21, 0.00929707/step Wall: 8964.21, 0.00929707/step, 26.7071 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39658500 1921.2878 10393.7699 6889.1739 82.2913 -81089.3663 419.6361 0.0000 0.0000 24441.7883 -36941.4191 310.6094 -61383.2074 -36765.0514 309.6416 61.4049 68.8439 350338.8001 -1.4310 -1.0012 LDB: ============= START OF LOAD BALANCING ============== 8966.68 LDB: ============== END OF LOAD BALANCING =============== 8966.68 LDB: =============== DONE WITH MIGRATION ================ 8966.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8967.05 LDB: Largest compute 1382 load 0.040566 is 12.4% of average load 0.327606 LDB: Average compute 0.011215 is 3.4% of average load 0.327606 LDB: TIME 8967.05 LOAD: AVG 0.327606 MAX 0.358817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8967.06 LOAD: AVG 0.327606 MAX 0.358817 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8967.06 LOAD: AVG 0.327606 MAX 0.345182 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8967.06 LDB: =============== DONE WITH MIGRATION ================ 8967.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 39659000 -116.527 -182.101 -339.037 -182.101 -58.9768 -94.3178 -339.037 -94.3178 -294.793 GPRESSURE: 39659000 -64.6176 -131.028 -409.038 -190.31 -90.7828 -137.458 -268.605 -16.1722 -227.956 PRESSAVG: 39659000 9.08166 4.83209 2.60889 4.83209 -66.8731 13.5822 2.60889 13.5822 6.55362 GPRESSAVG: 39659000 9.61351 5.05177 1.42417 5.10818 -68.0782 13.6995 3.98423 13.2423 6.46814 TIMING: 39659000 CPU: 8968.87, 0.00930783/step Wall: 8968.87, 0.00930783/step, 26.7367 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39659000 1864.9045 10440.3679 6945.2803 88.8552 -81178.5733 408.6705 0.0000 0.0000 24532.0049 -36898.4901 311.7559 -61430.4950 -36712.6460 309.0231 -156.7657 -127.7856 350436.2852 -17.0793 -17.3322 PRESSURE: 39659500 -228.823 171.457 73.6718 171.457 -971.535 -166.661 73.6718 -166.661 84.766 GPRESSURE: 39659500 5.38378 224.159 132.081 70.6986 -948.062 -154.821 46.6573 -138.867 -67.9375 PRESSAVG: 39659500 13.3945 -42.9514 -2.08366 -42.9514 -81.3584 56.9531 -2.08366 56.9531 0.184603 GPRESSAVG: 39659500 13.0597 -42.8556 -2.73503 -41.5864 -79.7749 57.925 -0.748856 59.1989 0.345088 TIMING: 39659500 CPU: 8973.5, 0.00926329/step Wall: 8973.5, 0.00926329/step, 26.6075 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39659500 1903.1546 10525.2094 6910.1627 96.7910 -80965.7801 255.4876 0.0000 0.0000 24313.1418 -36961.8330 308.9746 -61274.9748 -36780.3227 309.2287 -371.8641 -336.8720 350879.1916 -22.5931 -22.1234 WRITING COORDINATES TO DCD FILE AT STEP 39660000 WRITING COORDINATES TO RESTART FILE AT STEP 39660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39660000 -338.703 -149.486 384.65 -149.486 -240.659 275.166 384.65 275.166 379.683 GPRESSURE: 39660000 -362.798 -163.797 363.909 -69.1529 -166.242 325.56 119.984 184.746 331.561 PRESSAVG: 39660000 5.62169 -21.3316 -1.74135 -21.3316 0.314834 22.724 -1.74135 22.724 26.7543 GPRESSAVG: 39660000 4.29845 -23.8425 0.200044 -21.3909 -1.4115 22.5848 -4.455 21.9986 26.3389 TIMING: 39660000 CPU: 8978.16, 0.00933163/step Wall: 8978.16, 0.00933163/step, 26.8025 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39660000 1862.8672 10398.9083 6920.4661 85.4645 -81527.1513 594.1139 0.0000 0.0000 24323.3117 -37342.0197 309.1038 -61665.3313 -37148.2468 309.4939 -66.5597 -65.8264 348904.0172 10.8969 9.7420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39660000 LDB: ============= START OF LOAD BALANCING ============== 8981.55 LDB: ============== END OF LOAD BALANCING =============== 8981.55 LDB: =============== DONE WITH MIGRATION ================ 8981.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8981.92 LDB: Largest compute 3083 load 0.046460 is 14.1% of average load 0.329458 LDB: Average compute 0.011309 is 3.4% of average load 0.329458 LDB: TIME 8981.93 LOAD: AVG 0.329458 MAX 0.353272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8981.93 LOAD: AVG 0.329458 MAX 0.353272 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8981.93 LOAD: AVG 0.329458 MAX 0.347283 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8981.93 LDB: =============== DONE WITH MIGRATION ================ 8981.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 39660500 394.038 378.028 -132.305 378.028 274.028 26.1073 -132.305 26.1073 -260.806 GPRESSURE: 39660500 438.089 287.06 -27.5074 330.219 322.663 -3.9102 -26.6499 88.953 -265.561 PRESSAVG: 39660500 7.46484 -25.4095 66.3578 -25.4095 -58.3555 15.5457 66.3578 15.5457 28.0231 GPRESSAVG: 39660500 6.62008 -25.8855 65.9471 -27.3735 -57.2188 16.4132 69.0763 15.0651 27.7709 TIMING: 39660500 CPU: 8982.82, 0.00930583/step Wall: 8982.82, 0.00930583/step, 26.7271 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39660500 1938.3822 10471.2955 6905.6326 92.5263 -81793.4221 725.4623 0.0000 0.0000 24186.9035 -37473.2198 307.3703 -61660.1233 -37303.5038 309.0367 135.7533 165.0638 348646.9476 -7.6225 -7.6093 PRESSURE: 39661000 545.731 156.772 0.154439 156.772 -12.0931 -64.324 0.154439 -64.324 80.8355 GPRESSURE: 39661000 416.478 -94.9431 171.052 190.877 53.849 57.0807 97.0292 -237.968 126.12 PRESSAVG: 39661000 55.6052 -36.0594 58.4086 -36.0594 -58.3995 -33.8147 58.4086 -33.8147 -16.5166 GPRESSAVG: 39661000 55.0834 -35.6369 57.1799 -37.5279 -59.2302 -33.1192 59.3525 -33.8699 -18.2723 TIMING: 39661000 CPU: 8987.47, 0.00929896/step Wall: 8987.47, 0.00929896/step, 26.7061 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39661000 1878.4970 10426.9734 6944.3128 80.5195 -81560.8667 658.8097 0.0000 0.0000 24202.6232 -37369.1311 307.5701 -61571.7543 -37202.7566 308.8485 204.8244 198.8158 348470.4691 -6.4370 -7.4730 PRESSURE: 39661500 58.4496 192.328 -150.551 192.328 -483.549 -91.0573 -150.551 -91.0573 -543.51 GPRESSURE: 39661500 2.94662 74.366 -67.6187 212.408 -383.976 -79.6411 -294.475 -106.091 -483.311 PRESSAVG: 39661500 48.5856 -44.251 48.7238 -44.251 -54.58 -9.65797 48.7238 -9.65797 -7.12795 GPRESSAVG: 39661500 48.9068 -43.492 50.4488 -43.8549 -55.0952 -9.42408 47.5191 -8.51602 -5.95535 TIMING: 39661500 CPU: 8992.12, 0.0093055/step Wall: 8992.12, 0.0093055/step, 26.7236 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39661500 1912.3326 10460.6758 6911.5578 96.6362 -81566.4100 528.8731 0.0000 0.0000 24411.9478 -37244.3867 310.2302 -61656.3344 -37065.7232 309.8854 -322.8698 -288.1133 350184.9332 -4.3741 -4.0479 LDB: ============= START OF LOAD BALANCING ============== 8996.45 LDB: ============== END OF LOAD BALANCING =============== 8996.45 LDB: =============== DONE WITH MIGRATION ================ 8996.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8996.83 LDB: Largest compute 282 load 0.041386 is 12.5% of average load 0.329887 LDB: Average compute 0.011262 is 3.4% of average load 0.329887 LDB: TIME 8996.83 LOAD: AVG 0.329887 MAX 0.35911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 8996.84 LOAD: AVG 0.329887 MAX 0.35911 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 8996.84 LOAD: AVG 0.329887 MAX 0.347639 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 8996.84 LDB: =============== DONE WITH MIGRATION ================ 8996.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 39662000 278.735 -127.386 91.4341 -127.386 147.303 31.4399 91.4341 31.4399 158.899 GPRESSURE: 39662000 250.924 -393.541 56.6774 -225.607 191.032 36.641 103.807 -45.4042 179.337 PRESSAVG: 39662000 38.3505 59.4076 -51.787 59.4076 -59.1298 -24.1271 -51.787 -24.1271 -2.16521 GPRESSAVG: 39662000 38.3329 59.032 -52.1335 58.7303 -60.9767 -24.2842 -52.143 -23.8987 -0.642308 TIMING: 39662000 CPU: 8996.79, 0.00934074/step Wall: 8996.79, 0.00934074/step, 26.8235 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39662000 1898.2148 10547.8026 6971.6748 88.0814 -81449.2462 653.4842 0.0000 0.0000 24379.7843 -36910.2039 309.8215 -61289.9883 -36740.6505 310.6641 194.9790 207.0978 349468.0145 -7.6482 -7.7620 PRESSURE: 39662500 -150.272 152.356 288.442 152.356 -81.4519 56.632 288.442 56.632 -91.9193 GPRESSURE: 39662500 -196.328 213.257 279.829 294.306 -190.772 309.095 327.566 43.5409 109.945 PRESSAVG: 39662500 0.496204 11.5333 14.8958 11.5333 -41.2682 22.9972 14.8958 22.9972 5.79687 GPRESSAVG: 39662500 -0.773402 12.7005 15.6374 9.95249 -42.8107 20.6911 14.0828 23.5502 4.40585 TIMING: 39662500 CPU: 9001.43, 0.00928967/step Wall: 9001.43, 0.00928967/step, 26.6755 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39662500 1911.3855 10428.3873 6952.1983 96.0067 -81523.8079 534.1434 0.0000 0.0000 24184.8048 -37416.8819 307.3436 -61601.6867 -37243.7677 309.4986 -107.8811 -92.3850 349027.5399 -11.6584 -13.0594 PRESSURE: 39663000 -155.228 -199.519 -104.298 -199.519 202.077 -1.67535 -104.298 -1.67535 -97.6658 GPRESSURE: 39663000 -95.3377 -272.43 91.3066 -20.8475 143.801 75.2599 -74.6877 56.0736 -42.1495 PRESSAVG: 39663000 10.4506 9.15826 18.069 9.15826 -70.8358 -18.3375 18.069 -18.3375 -17.2136 GPRESSAVG: 39663000 10.0724 10.5388 16.4163 10.3454 -70.3661 -17.8056 21.1923 -17.8093 -18.7988 TIMING: 39663000 CPU: 9006.1, 0.00932505/step Wall: 9006.1, 0.00932505/step, 26.7759 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39663000 1893.1032 10396.2304 6935.9048 90.9518 -81658.4144 733.4000 0.0000 0.0000 24218.6539 -37390.1704 307.7738 -61608.8243 -37214.5905 308.7407 -16.9390 2.1047 350213.4446 -25.8663 -26.3642 LDB: ============= START OF LOAD BALANCING ============== 9011.35 LDB: ============== END OF LOAD BALANCING =============== 9011.35 LDB: =============== DONE WITH MIGRATION ================ 9011.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9011.73 LDB: Largest compute 216 load 0.040393 is 12.3% of average load 0.329540 LDB: Average compute 0.011251 is 3.4% of average load 0.329540 LDB: TIME 9011.73 LOAD: AVG 0.32954 MAX 0.36062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9011.73 LOAD: AVG 0.32954 MAX 0.36062 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9011.73 LOAD: AVG 0.32954 MAX 0.347347 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9011.74 LDB: =============== DONE WITH MIGRATION ================ 9011.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 39663500 300.639 -151.299 -1.53042 -151.299 -189.834 -141.137 -1.53042 -141.137 7.15002 GPRESSURE: 39663500 277.578 16.5631 -122.221 -41.558 -129.374 -204.053 73.3754 -133.049 9.34851 PRESSAVG: 39663500 -18.0477 42.6949 16.4453 42.6949 23.6942 -55.4113 16.4453 -55.4113 35.7487 GPRESSAVG: 39663500 -18.4229 43.9558 15.1834 41.9503 22.9519 -55.4752 18.1511 -55.3873 36.0382 TIMING: 39663500 CPU: 9010.76, 0.00931761/step Wall: 9010.76, 0.00931761/step, 26.7532 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39663500 1889.4849 10404.2738 6956.4501 84.6783 -81470.4443 525.9118 0.0000 0.0000 24379.7815 -37229.8640 309.8214 -61609.6455 -37062.6798 309.2743 39.3184 52.5177 349436.2230 13.7984 13.5224 PRESSURE: 39664000 452.852 -12.3884 35.6466 -12.3884 142.461 -388.383 35.6466 -388.383 196.434 GPRESSURE: 39664000 345.935 1.06393 -53.1365 -54.0248 163.832 -245.374 81.0996 -313.778 369.67 PRESSAVG: 39664000 -46.4567 -48.4938 21.6051 -48.4938 32.4908 -71.3728 21.6051 -71.3728 1.78124 GPRESSAVG: 39664000 -46.7669 -49.3043 22.0815 -46.5448 31.8965 -71.0968 19.4696 -71.1931 0.711811 TIMING: 39664000 CPU: 9015.4, 0.00929506/step Wall: 9015.4, 0.00929506/step, 26.6871 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39664000 1940.5238 10488.4626 6888.6482 86.0038 -81522.2897 724.1271 0.0000 0.0000 24384.7519 -37009.7724 309.8846 -61394.5243 -36834.5974 310.1651 263.9156 293.1455 350602.5792 -4.0615 -4.7195 PRESSURE: 39664500 222.083 -113.781 12.5917 -113.781 -19.9591 -184.361 12.5917 -184.361 753.104 GPRESSURE: 39664500 172.803 -92.7398 -138.586 48.9104 186.454 -201.236 132.27 -162.594 633.058 PRESSAVG: 39664500 -29.938 16.1963 -5.54499 16.1963 49.248 -40.3186 -5.54499 -40.3186 11.2245 GPRESSAVG: 39664500 -27.4006 16.2002 -5.98471 14.7776 50.0792 -41.866 -5.74429 -38.2923 10.4676 TIMING: 39664500 CPU: 9020.04, 0.00926834/step Wall: 9020.04, 0.00926834/step, 26.6091 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39664500 1871.2962 10462.5687 6874.1428 94.7062 -81545.6454 629.5552 0.0000 0.0000 24601.0989 -37012.2774 312.6340 -61613.3763 -36830.0121 310.6793 318.4091 330.7717 350806.7830 10.1782 11.0487 LDB: ============= START OF LOAD BALANCING ============== 9026.22 LDB: ============== END OF LOAD BALANCING =============== 9026.22 LDB: =============== DONE WITH MIGRATION ================ 9026.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9026.6 LDB: Largest compute 166 load 0.043983 is 13.3% of average load 0.330667 LDB: Average compute 0.011285 is 3.4% of average load 0.330667 LDB: TIME 9026.6 LOAD: AVG 0.330667 MAX 0.362936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9026.6 LOAD: AVG 0.330667 MAX 0.362936 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9026.61 LOAD: AVG 0.330667 MAX 0.348315 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9026.61 LDB: =============== DONE WITH MIGRATION ================ 9026.61 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39665000 WRITING COORDINATES TO RESTART FILE AT STEP 39665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39665000 -27.3538 -188.183 138.032 -188.183 -519.928 179.519 138.032 179.519 -78.444 GPRESSURE: 39665000 150.539 -5.82361 321.839 -111.589 -538.274 265.934 181.985 200.036 -200.436 PRESSAVG: 39665000 -13.875 -45.323 6.9725 -45.323 19.1355 29.884 6.9725 29.884 -0.177935 GPRESSAVG: 39665000 -14.6928 -45.5398 4.59963 -43.9319 20.5607 28.0962 7.61921 28.9469 0.275261 TIMING: 39665000 CPU: 9024.72, 0.00936722/step Wall: 9024.72, 0.00936722/step, 26.8917 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39665000 1884.2234 10533.2069 6933.7849 91.8173 -81704.2226 775.0296 0.0000 0.0000 24409.7927 -37076.3679 310.2028 -61486.1605 -36910.1621 311.0228 -208.5752 -196.0571 349548.4747 1.6942 2.0477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39665000 PRESSURE: 39665500 186.051 -153.027 -72.0165 -153.027 403.791 87.9648 -72.0165 87.9648 275.018 GPRESSURE: 39665500 182.242 -56.2092 -88.4112 -118.951 404.581 158.942 77.9043 49.7967 321.434 PRESSAVG: 39665500 32.5611 -54.5102 -44.8363 -54.5102 -22.1136 57.9022 -44.8363 57.9022 27.5515 GPRESSAVG: 39665500 32.8332 -55.7988 -44.6521 -52.5538 -20.4302 59.9456 -45.2928 56.2048 25.8041 TIMING: 39665500 CPU: 9029.37, 0.00929467/step Wall: 9029.37, 0.00929467/step, 26.6822 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39665500 1903.9168 10402.7408 6852.6775 93.3037 -81988.8654 939.1951 0.0000 0.0000 24549.2486 -37247.7829 311.9750 -61797.0315 -37071.5119 310.9395 288.2869 302.7520 348224.1026 12.6663 12.7357 PRESSURE: 39666000 -398.579 -30.8368 -419.443 -30.8368 734.139 328.678 -419.443 328.678 -81.4119 GPRESSURE: 39666000 -284.896 -180.365 -346.924 -29.7133 606.535 398.437 -148.958 476.053 -66.4093 PRESSAVG: 39666000 -1.92208 14.7541 22.0438 14.7541 -22.1062 66.8173 22.0438 66.8173 18.5373 GPRESSAVG: 39666000 -2.52142 15.3272 20.6996 14.4314 -21.9205 65.5048 23.1107 66.0747 19.8151 TIMING: 39666000 CPU: 9034, 0.00925612/step Wall: 9034, 0.00925612/step, 26.5702 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39666000 1909.0147 10571.7511 6898.3229 99.9231 -81700.4628 666.2455 0.0000 0.0000 24091.0120 -37464.1935 306.1517 -61555.2055 -37292.7107 309.4951 84.7159 85.0767 349029.8100 -1.8303 -1.5423 PRESSURE: 39666500 225.653 203.599 -346.873 203.599 -685.614 -173.717 -346.873 -173.717 -251.893 GPRESSURE: 39666500 276.38 221.599 -180.23 -73.7437 -635.876 -143.337 -344.333 -273.529 -228.376 PRESSAVG: 39666500 -32.1171 -22.6454 -27.7463 -22.6454 40.5351 16.9006 -27.7463 16.9006 7.39002 GPRESSAVG: 39666500 -32.045 -20.2409 -28.8499 -24.2902 40.5243 17.6184 -28.7631 16.0368 6.5845 TIMING: 39666500 CPU: 9038.64, 0.00928982/step Wall: 9038.64, 0.00928982/step, 26.6656 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39666500 1927.0866 10484.8978 6903.3507 88.2328 -81714.8366 690.5706 0.0000 0.0000 24257.6462 -37363.0520 308.2693 -61620.6982 -37194.5090 309.3946 -237.2846 -195.9573 348934.5029 5.2693 5.0213 LDB: ============= START OF LOAD BALANCING ============== 9041.1 LDB: ============== END OF LOAD BALANCING =============== 9041.1 LDB: =============== DONE WITH MIGRATION ================ 9041.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9041.48 LDB: Largest compute 3084 load 0.040749 is 12.3% of average load 0.330472 LDB: Average compute 0.011300 is 3.4% of average load 0.330472 LDB: TIME 9041.48 LOAD: AVG 0.330472 MAX 0.36052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9041.48 LOAD: AVG 0.330472 MAX 0.36052 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9041.48 LOAD: AVG 0.330472 MAX 0.348341 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9041.49 LDB: =============== DONE WITH MIGRATION ================ 9041.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39667000 -397.658 -92.9186 -259.734 -92.9186 -135.188 -19.111 -259.734 -19.111 188.275 GPRESSURE: 39667000 -418.036 -130.194 -318.947 13.8469 95.4997 -76.1382 -373.123 -104.92 57.1041 PRESSAVG: 39667000 -7.90129 -4.39834 12.4498 -4.39834 21.6912 77.9533 12.4498 77.9533 3.62964 GPRESSAVG: 39667000 -7.66008 -5.2705 10.7898 -4.65527 21.5495 78.5901 13.2144 80.2584 3.73239 TIMING: 39667000 CPU: 9043.32, 0.00936177/step Wall: 9043.32, 0.00936177/step, 26.8709 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39667000 1937.6028 10338.9085 6882.3502 79.3066 -81740.5282 601.1373 0.0000 0.0000 24497.5084 -37403.7145 311.3175 -61901.2228 -37224.4638 310.1702 -114.8569 -88.4773 348454.6300 5.8065 5.8739 PRESSURE: 39667500 768.399 328.25 177.045 328.25 26.874 20.6486 177.045 20.6486 -87.9357 GPRESSURE: 39667500 787.525 468.843 67.4939 254.691 149.572 19.5236 212.432 -13.1764 -115.68 PRESSAVG: 39667500 -28.5313 19.6077 -27.0285 19.6077 -3.74748 49.7814 -27.0285 49.7814 -13.3975 GPRESSAVG: 39667500 -29.135 18.8698 -26.0212 19.727 -4.97304 51.568 -25.6891 47.4665 -13.9423 TIMING: 39667500 CPU: 9047.96, 0.00927472/step Wall: 9047.96, 0.00927472/step, 26.6197 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39667500 1920.1905 10391.2302 6877.3080 95.0150 -81852.7190 852.9453 0.0000 0.0000 24513.3070 -37202.7230 311.5183 -61716.0300 -37016.3234 310.4109 235.7790 273.8054 349133.5823 -15.2254 -16.0168 PRESSURE: 39668000 -566.848 36.9973 -109.06 36.9973 200.025 -121.011 -109.06 -121.011 -158.391 GPRESSURE: 39668000 -546.925 121.695 20.6821 31.8943 150.879 -237.612 -117.487 -3.54445 -32.9717 PRESSAVG: 39668000 15.7978 20.2913 -9.04174 20.2913 -29.4793 30.999 -9.04174 30.999 -6.12589 GPRESSAVG: 39668000 15.3376 18.013 -7.32894 21.1739 -29.7936 30.2013 -8.48827 32.3097 -6.44789 TIMING: 39668000 CPU: 9052.6, 0.00927984/step Wall: 9052.6, 0.00927984/step, 26.6331 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39668000 1865.7650 10412.1378 6890.8451 97.2281 -81708.2947 732.6299 0.0000 0.0000 24384.7565 -37324.9323 309.8847 -61709.6888 -37140.3916 309.8621 -175.0713 -143.0061 350276.9489 -6.6025 -6.9680 LDB: ============= START OF LOAD BALANCING ============== 9055.99 LDB: ============== END OF LOAD BALANCING =============== 9055.99 LDB: =============== DONE WITH MIGRATION ================ 9055.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9056.36 LDB: Largest compute 3083 load 0.041015 is 12.4% of average load 0.329889 LDB: Average compute 0.011284 is 3.4% of average load 0.329889 LDB: TIME 9056.36 LOAD: AVG 0.329889 MAX 0.356443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9056.36 LOAD: AVG 0.329889 MAX 0.356443 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9056.37 LOAD: AVG 0.329889 MAX 0.347743 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9056.37 LDB: =============== DONE WITH MIGRATION ================ 9056.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 39668500 -314.512 32.9565 -2.45377 32.9565 -150.43 47.1691 -2.45377 47.1691 371.909 GPRESSURE: 39668500 -214.995 -47.5812 87.6501 -24.8639 -79.595 135.687 -88.4065 -121.033 261.964 PRESSAVG: 39668500 -40.8241 -43.545 31.5426 -43.545 53.8007 12.5163 31.5426 12.5163 6.76894 GPRESSAVG: 39668500 -40.4513 -43.0278 31.2022 -44.5902 55.4037 12.4093 31.449 9.94508 5.27012 TIMING: 39668500 CPU: 9057.25, 0.0093114/step Wall: 9057.25, 0.0093114/step, 26.7224 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39668500 1885.6624 10503.3304 6863.5146 84.6803 -81393.3715 484.8682 0.0000 0.0000 24312.6130 -37258.7026 308.9679 -61571.3156 -37083.8296 309.0978 -31.0110 -10.8754 349885.3031 6.5819 6.7408 PRESSURE: 39669000 -51.7295 -9.28705 91.5774 -9.28705 486.96 -238.908 91.5773 -238.908 -145.821 GPRESSURE: 39669000 -54.9791 -81.5929 -109.96 -36.0679 682.831 -144.496 -131.472 -133.516 -248.063 PRESSAVG: 39669000 -49.7663 -108.932 23.1016 -108.932 84.6477 -18.7817 23.1016 -18.7817 -6.40194 GPRESSAVG: 39669000 -48.9519 -108.369 23.463 -108.957 84.978 -17.2902 23.1433 -15.8384 -6.54218 TIMING: 39669000 CPU: 9061.9, 0.00928379/step Wall: 9061.9, 0.00928379/step, 26.6419 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39669000 1916.4539 10560.2836 6829.9555 79.1409 -81464.9943 557.6640 0.0000 0.0000 24326.6576 -37194.8387 309.1463 -61521.4964 -37026.2875 309.8675 96.4700 126.5964 349815.8843 9.4932 9.8280 PRESSURE: 39669500 -68.2146 -15.5509 -63.7378 -15.5509 -468.414 -283.535 -63.7378 -283.535 -601.855 GPRESSURE: 39669500 -126.098 -93.6151 -212.072 -18.3369 -383.483 -320.515 53.3761 -349.892 -577.863 PRESSAVG: 39669500 -14.5371 -16.4673 22.427 -16.4673 22.3927 -8.86404 22.427 -8.86404 -11.8967 GPRESSAVG: 39669500 -14.512 -18.0845 22.7787 -14.7091 21.7173 -10.2814 25.1878 -10.8552 -11.57 TIMING: 39669500 CPU: 9066.54, 0.00929624/step Wall: 9066.54, 0.00929624/step, 26.6763 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39669500 1916.8221 10386.9995 6929.3998 81.2023 -81327.9714 487.5815 0.0000 0.0000 24283.4897 -37242.4765 308.5977 -61525.9662 -37065.1891 309.1470 -379.4943 -362.4813 349700.6724 -1.3470 -1.4549 LDB: ============= START OF LOAD BALANCING ============== 9070.86 LDB: ============== END OF LOAD BALANCING =============== 9070.86 LDB: =============== DONE WITH MIGRATION ================ 9070.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9071.24 LDB: Largest compute 3083 load 0.041730 is 12.7% of average load 0.328886 LDB: Average compute 0.011251 is 3.4% of average load 0.328886 LDB: TIME 9071.24 LOAD: AVG 0.328886 MAX 0.356102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9071.24 LOAD: AVG 0.328886 MAX 0.356102 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9071.24 LOAD: AVG 0.328886 MAX 0.346572 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9071.25 LDB: =============== DONE WITH MIGRATION ================ 9071.25 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39670000 WRITING COORDINATES TO RESTART FILE AT STEP 39670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39670000 -530.885 -76.7347 167.911 -76.7347 -165.415 -9.72802 167.911 -9.72802 -278.286 GPRESSURE: 39670000 -318.895 -190.373 169.369 170.816 -229.115 -68.5033 97.5726 48.7391 -347.992 PRESSAVG: 39670000 34.2353 15.1026 29.5826 15.1026 -25.8255 9.77788 29.5826 9.77788 35.6918 GPRESSAVG: 39670000 34.4123 13.3031 32.2182 17.1253 -23.6016 9.73341 28.1833 8.87674 34.3619 TIMING: 39670000 CPU: 9071.23, 0.00936716/step Wall: 9071.23, 0.00936715/step, 26.8785 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39670000 1934.5479 10462.0901 6851.0283 79.4161 -81247.8670 621.9479 0.0000 0.0000 24302.6658 -36996.1709 308.8414 -61298.8367 -36820.9003 309.0833 -324.8619 -298.6672 350264.4660 14.7006 15.0575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39670000 PRESSURE: 39670500 -48.0913 -108.575 -107.562 -108.575 -427.728 -63.5231 -107.562 -63.5231 8.68885 GPRESSURE: 39670500 -34.2566 -240.748 -193.495 -92.9861 -365.462 113.428 16.0432 -20.3525 57.1152 PRESSAVG: 39670500 -34.7737 -36.1464 -9.83099 -36.1464 3.83341 70.1465 -9.83099 70.1465 -10.7586 GPRESSAVG: 39670500 -33.019 -39.2573 -9.68811 -37.6407 2.71646 71.6008 -8.47493 69.5503 -11.1274 TIMING: 39670500 CPU: 9075.86, 0.00926815/step Wall: 9075.86, 0.00926815/step, 26.5932 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39670500 1914.2259 10231.7436 6881.9458 85.8935 -81340.4376 557.6478 0.0000 0.0000 24388.5201 -37280.4610 309.9325 -61668.9811 -37106.7794 308.8461 -155.7100 -114.2012 350565.5197 -13.8996 -13.8100 PRESSURE: 39671000 -86.9662 246.861 229.971 246.861 -386.575 -177.399 229.971 -177.399 151.898 GPRESSURE: 39671000 98.8437 172.009 157.574 340.809 -307.788 -237.984 361.328 78.8248 4.675 PRESSAVG: 39671000 0.426804 -4.27538 -6.15068 -4.27538 26.0601 4.38513 -6.15068 4.38513 17.0728 GPRESSAVG: 39671000 1.62089 -2.94488 -5.14754 -2.61303 24.761 4.65565 -7.47683 6.28289 18.9629 TIMING: 39671000 CPU: 9080.57, 0.00941692/step Wall: 9080.57, 0.00941692/step, 27.0187 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39671000 1868.5104 10400.9164 6944.3561 78.2508 -81586.7959 558.3596 0.0000 0.0000 24495.7441 -37240.6585 311.2951 -61736.4026 -37065.4284 309.7607 -107.2143 -68.0898 349146.3487 14.5199 15.1149 LDB: ============= START OF LOAD BALANCING ============== 9085.84 LDB: ============== END OF LOAD BALANCING =============== 9085.84 LDB: =============== DONE WITH MIGRATION ================ 9085.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9086.21 LDB: Largest compute 282 load 0.041331 is 12.6% of average load 0.328851 LDB: Average compute 0.011268 is 3.4% of average load 0.328851 LDB: TIME 9086.21 LOAD: AVG 0.328851 MAX 0.356071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9086.22 LOAD: AVG 0.328851 MAX 0.356071 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9086.22 LOAD: AVG 0.328851 MAX 0.346683 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9086.22 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9086.22 PRESSURE: 39671500 -241.405 25.9751 258.88 25.9751 -478.472 21.3761 258.88 21.3761 -96.2328 GPRESSURE: 39671500 -129.992 21.2602 66.5474 269.828 -450.625 -8.12977 198.534 69.6748 -78.2701 PRESSAVG: 39671500 -3.01047 44.9878 50.5572 44.9878 3.95231 -21.8583 50.5572 -21.8583 2.19724 GPRESSAVG: 39671500 -1.91077 43.2635 50.5459 43.6212 3.72147 -22.8516 50.8881 -22.006 1.69403 TIMING: 39671500 CPU: 9085.25, 0.00935616/step Wall: 9085.25, 0.00935616/step, 26.8431 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39671500 1893.1615 10404.5612 6914.2086 78.3307 -81119.0018 398.5540 0.0000 0.0000 24446.4173 -36983.7685 310.6683 -61430.1857 -36809.6502 309.8669 -272.0366 -219.6291 349940.8605 1.0464 1.1682 PRESSURE: 39672000 -32.7724 75.043 129.904 75.043 -19.6377 -118.605 129.904 -118.605 -164.449 GPRESSURE: 39672000 44.6347 13.004 116.82 135.608 11.4258 -146.514 149.78 80.0252 -108.728 PRESSAVG: 39672000 46.8328 -9.51379 -9.14996 -9.51379 25.3919 -47.5975 -9.14996 -47.5975 28.7601 GPRESSAVG: 39672000 47.7096 -8.86868 -7.66051 -10.8183 25.2862 -45.7954 -8.8985 -48.9289 28.8868 TIMING: 39672000 CPU: 9089.86, 0.00922345/step Wall: 9089.86, 0.00922345/step, 26.461 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39672000 1948.7139 10546.0435 6960.4603 93.7258 -81224.4857 511.2896 0.0000 0.0000 24150.7082 -37013.5442 306.9103 -61164.2525 -36846.4912 310.8393 -72.2862 -17.5557 350404.1576 33.6616 33.9609 PRESSURE: 39672500 183.235 118.832 297.898 118.832 -318.076 -120.854 297.898 -120.854 300.972 GPRESSURE: 39672500 66.9979 -1.91499 246.919 253.062 -154.259 67.326 234.794 -86.9894 261.031 PRESSAVG: 39672500 45.642 22.4378 21.171 22.4378 -62.2929 8.83971 21.171 8.83971 4.32534 GPRESSAVG: 39672500 46.5544 22.4053 19.1501 24.0905 -61.5283 8.25897 21.245 6.81389 3.5961 TIMING: 39672500 CPU: 9094.48, 0.00924722/step Wall: 9094.48, 0.00924722/step, 26.528 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39672500 1905.1055 10390.0324 6966.9299 91.5611 -81473.3282 717.5953 0.0000 0.0000 24579.9193 -36822.1847 312.3648 -61402.1040 -36648.6767 311.0397 55.3769 57.9233 351246.1120 -4.1085 -3.7926 LDB: ============= START OF LOAD BALANCING ============== 9100.64 LDB: ============== END OF LOAD BALANCING =============== 9100.64 LDB: =============== DONE WITH MIGRATION ================ 9100.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9101.01 LDB: Largest compute 1382 load 0.040315 is 12.3% of average load 0.328250 LDB: Average compute 0.011225 is 3.4% of average load 0.328250 LDB: TIME 9101.02 LOAD: AVG 0.32825 MAX 0.358984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9101.02 LOAD: AVG 0.32825 MAX 0.358984 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9101.02 LOAD: AVG 0.32825 MAX 0.346074 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9101.02 LDB: =============== DONE WITH MIGRATION ================ 9101.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 39673000 1086.78 -63.5098 -403.462 -63.5098 163.342 168.009 -403.462 168.009 -243.368 GPRESSURE: 39673000 1078.76 -144.114 -390.042 -32.9514 223.537 281.732 -376.315 155.946 -236.964 PRESSAVG: 39673000 29.1207 12.6902 54.4748 12.6902 -31.1006 32.5157 54.4748 32.5157 3.27001 GPRESSAVG: 39673000 28.774 14.0794 53.8874 12.302 -31.4129 33.1622 55.2441 32.1586 4.62045 TIMING: 39673000 CPU: 9099.12, 0.00927078/step Wall: 9099.12, 0.00927078/step, 26.5943 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39673000 1921.7817 10508.6285 6895.6826 80.2488 -81661.2973 750.4990 0.0000 0.0000 24690.4311 -36814.0255 313.7692 -61504.4566 -36624.3843 311.2449 335.5860 355.1098 349431.7861 0.4300 0.6605 PRESSURE: 39673500 -254.5 -307.622 116.79 -307.622 117.84 143.207 116.79 143.207 95.7852 GPRESSURE: 39673500 -170.584 -190.899 167.451 -410.41 218.512 174.905 42.0267 -60.7511 -59.1777 PRESSAVG: 39673500 40.0184 -22.4716 42.9442 -22.4716 -16.2935 1.11151 42.9442 1.11151 14.0147 GPRESSAVG: 39673500 41.3578 -23.4796 42.4999 -20.4286 -15.4458 -0.281797 40.7541 0.971237 12.8779 TIMING: 39673500 CPU: 9103.74, 0.00924419/step Wall: 9103.74, 0.00924419/step, 26.5167 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39673500 1902.2886 10562.3472 6882.9628 90.9698 -81642.2188 741.4897 0.0000 0.0000 24540.3433 -36921.8175 311.8619 -61462.1608 -36749.2493 311.3275 -13.6251 -3.7500 351369.4824 12.5799 12.9300 PRESSURE: 39674000 -315.087 40.9307 296.739 40.9307 47.9495 -154.416 296.739 -154.416 56.0848 GPRESSURE: 39674000 -246.92 62.1284 212.887 48.5395 101.751 -153.903 202.72 -96.209 7.65647 PRESSAVG: 39674000 -42.0838 -62.6204 8.41774 -62.6204 9.38519 -36.5384 8.41774 -36.5384 8.35699 GPRESSAVG: 39674000 -43.0054 -61.9757 8.0236 -62.5881 8.77656 -36.8457 8.10139 -34.377 8.1694 TIMING: 39674000 CPU: 9108.37, 0.00925538/step Wall: 9108.37, 0.00925538/step, 26.5475 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39674000 1886.7579 10506.2048 6808.0001 97.5024 -81529.0981 665.8543 0.0000 0.0000 24316.1181 -37248.6604 309.0124 -61564.7786 -37070.8217 309.1564 -70.3510 -45.8376 351056.6897 -8.1139 -8.6865 PRESSURE: 39674500 -171.701 -338.733 -440.37 -338.733 -26.1399 -91.1618 -440.37 -91.1618 265.188 GPRESSURE: 39674500 -22.2994 -273.99 -528.976 -207.529 13.8404 -65.787 -324.617 30.3576 181.474 PRESSAVG: 39674500 -18.6523 17.8585 -29.9126 17.8585 -12.3352 4.73528 -29.9126 4.73528 -0.321407 GPRESSAVG: 39674500 -21.7286 16.6647 -30.5669 19.7037 -14.001 4.34307 -31.2778 3.73707 -0.567335 TIMING: 39674500 CPU: 9113.01, 0.00927437/step Wall: 9113.01, 0.00927437/step, 26.6007 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39674500 1931.4095 10177.6383 6853.6602 84.1501 -81466.9946 638.2862 0.0000 0.0000 24387.9682 -37393.8822 309.9255 -61781.8504 -37207.2480 308.6218 22.4489 57.6718 349855.2410 -10.4363 -12.0990 LDB: ============= START OF LOAD BALANCING ============== 9115.47 LDB: ============== END OF LOAD BALANCING =============== 9115.47 LDB: =============== DONE WITH MIGRATION ================ 9115.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9115.85 LDB: Largest compute 282 load 0.043237 is 13.1% of average load 0.329614 LDB: Average compute 0.011283 is 3.4% of average load 0.329614 LDB: TIME 9115.85 LOAD: AVG 0.329614 MAX 0.360524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9115.85 LOAD: AVG 0.329614 MAX 0.360524 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9115.85 LOAD: AVG 0.329614 MAX 0.347077 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9115.86 LDB: =============== DONE WITH MIGRATION ================ 9115.86 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39675000 WRITING COORDINATES TO RESTART FILE AT STEP 39675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39675000 -75.6953 -314.412 173.829 -314.412 -577.109 -23.8503 173.829 -23.8503 -331.981 GPRESSURE: 39675000 -101.408 -415.354 129.035 -117.837 -436.827 -40.2899 123.345 101.432 -366.969 PRESSAVG: 39675000 46.108 -50.8819 9.01827 -50.8819 -18.0261 -71.8109 9.01827 -71.8109 -6.7966 GPRESSAVG: 39675000 46.5103 -49.7107 10.4119 -52.095 -19.666 -72.2395 7.67886 -70.3056 -6.27921 TIMING: 39675000 CPU: 9117.66, 0.00930597/step Wall: 9117.66, 0.00930597/step, 26.6901 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39675000 1908.6002 10375.7222 6878.3819 88.3572 -81234.6450 481.4554 0.0000 0.0000 24135.9198 -37366.2082 306.7224 -61502.1280 -37182.1954 309.3296 -328.2616 -301.7348 350649.1360 7.0951 6.8550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39675000 PRESSURE: 39675500 -714.915 -3.40867 52.866 -3.40867 224.986 -69.6904 52.866 -69.6904 487.36 GPRESSURE: 39675500 -467.723 5.62274 -46.5489 -178.274 138.696 -41.6312 0.757512 -84.1242 356.18 PRESSAVG: 39675500 65.134 -7.5814 48.4725 -7.5814 -79.3538 40.5515 48.4725 40.5515 27.5165 GPRESSAVG: 39675500 65.2767 -4.92052 47.2332 -5.93581 -79.0289 40.6394 48.8115 41.7366 26.8322 TIMING: 39675500 CPU: 9122.28, 0.0092341/step Wall: 9122.28, 0.0092341/step, 26.4826 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39675500 1914.9699 10415.3387 6859.3982 83.6032 -81533.6634 622.7592 0.0000 0.0000 24449.0859 -37188.5082 310.7022 -61637.5942 -37009.0446 309.9194 -0.8565 9.0509 350501.5795 4.4322 4.3600 PRESSURE: 39676000 -279.417 -4.93068 -284.313 -4.93068 -183.369 200.217 -284.313 200.217 -102.553 GPRESSURE: 39676000 -300.387 10.7961 -336.927 -66.9055 -51.2561 239.026 -209.818 167.283 -150.611 PRESSAVG: 39676000 -46.277 -0.294093 12.8757 -0.294093 42.1054 -50.9671 12.8757 -50.9671 25.6573 GPRESSAVG: 39676000 -45.7306 -0.504414 13.9413 -1.12624 43.1794 -50.2289 10.0902 -51.7128 23.7477 TIMING: 39676000 CPU: 9126.92, 0.00927805/step Wall: 9126.92, 0.00927805/step, 26.6074 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39676000 1920.8190 10550.9000 6923.3450 87.2826 -81363.1664 662.9522 0.0000 0.0000 24308.0200 -36909.8476 308.9095 -61217.8676 -36736.5245 309.9043 -188.4463 -167.4180 351189.8646 7.1619 7.0655 LDB: ============= START OF LOAD BALANCING ============== 9130.3 LDB: ============== END OF LOAD BALANCING =============== 9130.3 LDB: =============== DONE WITH MIGRATION ================ 9130.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9130.68 LDB: Largest compute 3083 load 0.042520 is 12.9% of average load 0.329359 LDB: Average compute 0.011245 is 3.4% of average load 0.329359 LDB: TIME 9130.68 LOAD: AVG 0.329359 MAX 0.353438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9130.68 LOAD: AVG 0.329359 MAX 0.353438 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9130.68 LOAD: AVG 0.329359 MAX 0.347025 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9130.69 LDB: =============== DONE WITH MIGRATION ================ 9130.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 39676500 -400.427 143.341 -334.854 143.341 156.441 -18.3312 -334.854 -18.3312 377.424 GPRESSURE: 39676500 -354.502 124.88 -253.403 363.715 141.096 115.661 -228.154 -188.912 468.752 PRESSAVG: 39676500 -10.1062 9.15004 45.0679 9.15004 35.2442 -46.0475 45.0679 -46.0475 6.60584 GPRESSAVG: 39676500 -10.9436 7.93925 45.6697 10.4163 34.1482 -45.5002 46.4694 -44.8856 7.42127 TIMING: 39676500 CPU: 9131.56, 0.00928747/step Wall: 9131.56, 0.00928747/step, 26.6331 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39676500 1856.2278 10355.8800 6974.7517 91.8105 -81481.2964 776.1782 0.0000 0.0000 24396.0800 -37030.3683 310.0286 -61426.4483 -36852.9809 310.4215 44.4797 85.1151 351989.8762 10.5813 10.2086 PRESSURE: 39677000 108.142 -64.8636 386.411 -64.8636 528.432 291.686 386.411 291.686 40.5149 GPRESSURE: 39677000 184.659 -194.617 331.47 -61.2893 534.587 281.851 385.531 476.966 -27.4616 PRESSAVG: 39677000 -22.3889 -11.3408 82.6886 -11.3408 28.1208 35.2305 82.6886 35.2305 -27.9436 GPRESSAVG: 39677000 -24.324 -13.0892 83.0696 -11.9936 28.5953 33.5179 81.1761 34.4804 -27.8396 TIMING: 39677000 CPU: 9136.2, 0.00928159/step Wall: 9136.2, 0.00928159/step, 26.615 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39677000 1887.7275 10455.4539 6921.7977 93.7122 -81301.0283 625.9674 0.0000 0.0000 24470.8708 -36845.4987 310.9790 -61316.3695 -36670.3714 309.0449 225.6963 230.5948 352658.4819 -7.4039 -7.8561 PRESSURE: 39677500 1032.6 -98.1957 -70.7358 -98.1957 355.14 125.116 -70.7358 125.116 288.1 GPRESSURE: 39677500 968.332 -229.619 -18.9678 -119.216 421.373 115.068 -47.0492 366.034 345.19 PRESSAVG: 39677500 -77.3468 -12.1023 -14.0248 -12.1023 45.3246 -22.8903 -14.0248 -22.8903 -11.1825 GPRESSAVG: 39677500 -78.1111 -12.7987 -14.4078 -12.8407 46.2807 -22.8335 -15.5792 -24.2911 -10.6747 TIMING: 39677500 CPU: 9140.88, 0.00935029/step Wall: 9140.88, 0.00935029/step, 26.8106 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39677500 1855.9532 10335.6010 6941.3394 87.9157 -81714.1399 828.1128 0.0000 0.0000 24372.0467 -37293.1712 309.7231 -61665.2179 -37105.8151 309.5157 558.6147 578.2985 350307.6782 -14.4016 -14.1684 LDB: ============= START OF LOAD BALANCING ============== 9145.2 LDB: ============== END OF LOAD BALANCING =============== 9145.2 LDB: =============== DONE WITH MIGRATION ================ 9145.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9145.57 LDB: Largest compute 3084 load 0.040960 is 12.5% of average load 0.327601 LDB: Average compute 0.011215 is 3.4% of average load 0.327601 LDB: TIME 9145.57 LOAD: AVG 0.327601 MAX 0.353751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9145.57 LOAD: AVG 0.327601 MAX 0.353751 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9145.58 LOAD: AVG 0.327601 MAX 0.34496 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9145.58 LDB: =============== DONE WITH MIGRATION ================ 9145.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39678000 44.7011 186.388 102.719 186.388 5.67252 80.3799 102.719 80.3799 231.569 GPRESSURE: 39678000 154.903 16.272 80.582 182.448 4.60046 35.4562 -29.5045 262.611 198.404 PRESSAVG: 39678000 -11.1651 -15.4525 68.7025 -15.4525 10.9353 -45.6148 68.7025 -45.6148 -20.5493 GPRESSAVG: 39678000 -10.1248 -13.4037 68.5583 -15.4328 10.6143 -45.8803 69.1314 -45.3443 -19.6523 TIMING: 39678000 CPU: 9145.51, 0.00926404/step Wall: 9145.51, 0.00926404/step, 26.562 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39678000 1906.7922 10371.7108 6907.9041 86.4124 -81591.8699 838.4680 0.0000 0.0000 24245.3155 -37235.2669 308.1126 -61480.5824 -37067.1303 308.9779 93.9810 119.3024 351466.6355 -6.9264 -6.3876 PRESSURE: 39678500 171.478 -116.729 -35.4463 -116.729 -341.51 202.098 -35.4463 202.098 -257.138 GPRESSURE: 39678500 131.361 -55.3285 111.701 -92.4497 -367.944 143.648 45.6927 105.295 -197.239 PRESSAVG: 39678500 -106.439 -36.8117 -33.8059 -36.8117 34.4287 26.9173 -33.8059 26.9173 -16.5323 GPRESSAVG: 39678500 -107.559 -36.1284 -34.2062 -36.4352 35.5414 28.6521 -35.2493 27.019 -18.1314 TIMING: 39678500 CPU: 9150.13, 0.00924681/step Wall: 9150.13, 0.00924681/step, 26.5114 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39678500 1923.1594 10348.9216 6874.2051 93.6821 -81626.8928 852.3881 0.0000 0.0000 24469.4896 -37065.0469 310.9615 -61534.5366 -36886.0348 309.7366 -142.3897 -144.6076 351028.5095 -29.5140 -30.0495 PRESSURE: 39679000 177.742 250.339 454.979 250.339 -339.748 146.932 454.979 146.932 621.204 GPRESSURE: 39679000 110.557 108.491 501.687 195.361 -69.8522 100.956 317.994 159.83 451.36 PRESSAVG: 39679000 -15.6976 -63.8148 25.5625 -63.8148 -12.3909 -17.537 25.5625 -17.537 0.635848 GPRESSAVG: 39679000 -17.1087 -61.2254 26.688 -64.5378 -11.1926 -19.1282 24.9484 -17.8951 1.53921 TIMING: 39679000 CPU: 9154.78, 0.00929997/step Wall: 9154.78, 0.00929997/step, 26.6625 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39679000 1922.4768 10488.9979 6896.1473 89.2553 -81717.6927 710.3107 0.0000 0.0000 24303.1773 -37307.3275 308.8479 -61610.5048 -37137.2314 309.8673 153.0658 164.0218 350135.8282 -9.1509 -8.9207 LDB: ============= START OF LOAD BALANCING ============== 9160.02 LDB: ============== END OF LOAD BALANCING =============== 9160.02 LDB: =============== DONE WITH MIGRATION ================ 9160.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9160.39 LDB: Largest compute 3084 load 0.045351 is 13.7% of average load 0.330416 LDB: Average compute 0.011272 is 3.4% of average load 0.330416 LDB: TIME 9160.4 LOAD: AVG 0.330416 MAX 0.362401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9160.4 LOAD: AVG 0.330416 MAX 0.362401 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9160.4 LOAD: AVG 0.330416 MAX 0.348169 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9160.41 LDB: =============== DONE WITH MIGRATION ================ 9160.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 39679500 151.883 83.1396 -16.8182 83.1396 48.4594 -328.035 -16.8182 -328.035 352.17 GPRESSURE: 39679500 126.326 -52.1634 -110.258 -39.0888 81.6415 -283.404 92.3184 -339.006 399.546 PRESSAVG: 39679500 2.94912 6.04881 -13.9664 6.04881 -2.17071 -10.2064 -13.9664 -10.2064 14.3727 GPRESSAVG: 39679500 2.37457 4.16721 -13.9381 7.00181 -0.676483 -8.58548 -15.647 -11.4355 13.9444 TIMING: 39679500 CPU: 9159.44, 0.00931487/step Wall: 9159.44, 0.00931487/step, 26.7039 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39679500 1853.3153 10409.3819 6826.7300 99.6908 -81460.5715 697.3198 0.0000 0.0000 24457.7739 -37116.3599 310.8126 -61574.1338 -36935.6322 310.2461 184.1707 202.5045 349452.8379 5.0504 5.2142 WRITING COORDINATES TO DCD FILE AT STEP 39680000 WRITING COORDINATES TO RESTART FILE AT STEP 39680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39680000 -85.774 -171.025 -58.7142 -171.025 -841.873 -100.428 -58.7142 -100.428 -440.266 GPRESSURE: 39680000 -65.7799 -184.267 -5.83527 -133.049 -718.501 -74.8994 -13.1226 -73.3054 -473.519 PRESSAVG: 39680000 -7.51363 18.3233 29.8824 18.3233 -24.7231 42.2742 29.8824 42.2742 18.1066 GPRESSAVG: 39680000 -6.20864 17.8186 29.9487 18.8552 -24.3443 41.3713 31.2864 43.4471 17.7806 TIMING: 39680000 CPU: 9164.1, 0.00933192/step Wall: 9164.1, 0.00933193/step, 26.7515 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39680000 1937.0347 10381.8678 6851.9913 100.8913 -81228.3415 555.1172 0.0000 0.0000 24373.5975 -37027.8419 309.7428 -61401.4394 -36849.8830 310.7651 -455.9710 -419.2666 350008.9480 -4.7100 -4.2575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39680000 PRESSURE: 39680500 165.075 32.4036 -170.294 32.4036 573.913 0.936848 -170.294 0.936848 71.3921 GPRESSURE: 39680500 196.462 68.1541 -195.853 -73.7468 577.855 106.923 -78.9817 -218.821 38.3927 PRESSAVG: 39680500 24.6161 -27.6796 21.5349 -27.6796 -50.4284 -75.0915 21.5349 -75.0915 -1.25939 GPRESSAVG: 39680500 25.0114 -26.7164 23.9842 -27.7232 -49.4515 -73.9516 18.9092 -76.025 -1.8915 TIMING: 39680500 CPU: 9168.76, 0.00931494/step Wall: 9168.76, 0.00931494/step, 26.7015 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39680500 1865.9724 10458.9378 6819.3494 94.8471 -81445.2724 757.0013 0.0000 0.0000 24409.6108 -37039.5536 310.2005 -61449.1645 -36856.2368 309.7273 270.1266 270.9034 350733.1242 -9.0239 -8.7772 LDB: ============= START OF LOAD BALANCING ============== 9174.95 LDB: ============== END OF LOAD BALANCING =============== 9174.95 LDB: =============== DONE WITH MIGRATION ================ 9174.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9175.32 LDB: Largest compute 3083 load 0.041679 is 12.6% of average load 0.329496 LDB: Average compute 0.011276 is 3.4% of average load 0.329496 LDB: TIME 9175.33 LOAD: AVG 0.329496 MAX 0.357165 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9175.33 LOAD: AVG 0.329496 MAX 0.357165 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9175.33 LOAD: AVG 0.329496 MAX 0.346764 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9175.34 LDB: =============== DONE WITH MIGRATION ================ 9175.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39681000 -354.172 21.3912 506.817 21.3912 -433.134 -67.6244 506.817 -67.6244 -477.814 GPRESSURE: 39681000 -221.434 -82.3552 388.758 35.1713 -421.462 35.8892 510.113 -109.371 -572.798 PRESSAVG: 39681000 26.4548 6.70424 -41.5692 6.70424 -33.3919 -78.8764 -41.5692 -78.8764 3.36886 GPRESSAVG: 39681000 25.4927 6.25145 -42.4529 7.44885 -33.7885 -78.7237 -41.766 -77.3694 2.65363 TIMING: 39681000 CPU: 9173.43, 0.00934173/step Wall: 9173.43, 0.00934173/step, 26.777 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39681000 1877.3254 10345.6023 6900.7291 85.4865 -81125.8910 407.7760 0.0000 0.0000 24613.6577 -36895.3140 312.7936 -61508.9717 -36709.5006 311.2561 -421.7067 -405.2313 350462.4629 -1.1894 -1.8807 PRESSURE: 39681500 142.184 -35.276 -277.497 -35.276 471.673 -274.284 -277.497 -274.284 -122.035 GPRESSURE: 39681500 233.526 -81.8289 -348.493 99.5801 490.743 -262.11 -155.173 -55.7889 -237.075 PRESSAVG: 39681500 24.7191 -10.8084 7.60865 -10.8084 36.1874 -11.4945 7.60865 -11.4945 1.31492 GPRESSAVG: 39681500 24.5411 -8.83641 6.41216 -10.2715 35.2681 -10.5388 5.98526 -11.6498 1.24323 TIMING: 39681500 CPU: 9178.08, 0.00928986/step Wall: 9178.08, 0.00928986/step, 26.6271 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39681500 1897.1382 10433.5179 6831.5891 84.5451 -81401.8486 683.3072 0.0000 0.0000 24424.0034 -37047.7478 310.3834 -61471.7512 -36875.4311 311.2412 163.9406 162.3980 349749.4006 20.7405 20.3508 PRESSURE: 39682000 -530.994 -58.3685 -131.89 -58.3685 218.157 -60.2947 -131.89 -60.2947 -149.802 GPRESSURE: 39682000 -328.02 -179.802 -157.056 -138.018 136.689 -93.9523 -103.783 189.067 -196.134 PRESSAVG: 39682000 -12.8123 7.94744 -8.11414 7.94744 43.7524 -13.0201 -8.11414 -13.0201 -16.6427 GPRESSAVG: 39682000 -12.1298 6.827 -9.10997 9.21284 43.9555 -11.8485 -9.50556 -13.2893 -18.425 TIMING: 39682000 CPU: 9182.72, 0.00929395/step Wall: 9182.72, 0.00929395/step, 26.6375 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39682000 1890.3703 10506.5728 6910.8855 94.0837 -81560.0724 500.3666 0.0000 0.0000 24395.3962 -37262.3973 310.0199 -61657.7935 -37085.1862 310.2477 -154.2130 -129.1552 348972.6473 4.7658 4.4669 PRESSURE: 39682500 117.414 -74.6257 -122.723 -74.6257 27.3463 226.928 -122.723 226.928 -560.653 GPRESSURE: 39682500 158.052 150.012 -160.646 -111.54 78.3463 162.883 -113.445 170.478 -580.746 PRESSAVG: 39682500 -25.324 -45.9406 -48.3688 -45.9406 32.4151 1.8455 -48.3688 1.8455 0.278406 GPRESSAVG: 39682500 -25.8976 -46.3008 -47.0345 -46.0995 32.2561 1.59854 -48.8248 3.13693 0.611495 TIMING: 39682500 CPU: 9187.39, 0.00932677/step Wall: 9187.39, 0.00932677/step, 26.7303 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39682500 1858.9941 10372.9509 6871.0059 94.3727 -81251.3055 464.8467 0.0000 0.0000 24467.1186 -37122.0166 310.9313 -61589.1352 -36937.4788 309.2713 -138.6307 -114.7824 350563.1938 2.4565 2.3233 LDB: ============= START OF LOAD BALANCING ============== 9189.85 LDB: ============== END OF LOAD BALANCING =============== 9189.85 LDB: =============== DONE WITH MIGRATION ================ 9189.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9190.22 LDB: Largest compute 3319 load 0.041108 is 12.5% of average load 0.328657 LDB: Average compute 0.011252 is 3.4% of average load 0.328657 LDB: TIME 9190.22 LOAD: AVG 0.328657 MAX 0.357842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9190.23 LOAD: AVG 0.328657 MAX 0.357842 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9190.23 LOAD: AVG 0.328657 MAX 0.346395 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9190.23 LDB: =============== DONE WITH MIGRATION ================ 9190.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 39683000 112.945 152.061 27.5308 152.061 55.4463 129.318 27.5308 129.318 -82.995 GPRESSURE: 39683000 198.087 54.8338 57.0717 182.343 70.2773 160.471 179.084 101.324 -170.153 PRESSAVG: 39683000 -70.4338 -2.53954 15.7265 -2.53954 80.991 53.6903 15.7265 53.6903 -8.65388 GPRESSAVG: 39683000 -68.7177 -4.93599 14.5786 -2.37955 79.7084 52.6998 16.4576 54.4002 -10.1144 TIMING: 39683000 CPU: 9192.05, 0.00931889/step Wall: 9192.05, 0.00931889/step, 26.7064 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39683000 1862.8718 10192.3727 6850.2453 100.1499 -81721.2511 730.4544 0.0000 0.0000 24307.6495 -37677.5076 308.9048 -61985.1571 -37504.5289 309.2946 28.4654 32.7370 350027.4726 0.6344 0.2921 PRESSURE: 39683500 243.282 -89.3726 -27.7413 -89.3726 123.437 235.799 -27.7413 235.799 -132.383 GPRESSURE: 39683500 291.724 -157.115 76.1685 -168.83 60.0783 418.535 157.704 287.842 -40.9949 PRESSAVG: 39683500 -56.6735 31.1358 32.0726 31.1358 44.1853 45.85 32.0726 45.85 10.4451 GPRESSAVG: 39683500 -57.85 30.9361 32.4412 30.2468 44.355 46.0757 30.2871 45.2972 8.25506 TIMING: 39683500 CPU: 9196.69, 0.00928317/step Wall: 9196.69, 0.00928317/step, 26.6027 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39683500 1909.5620 10417.0938 6835.2216 96.1796 -81470.8798 564.7396 0.0000 0.0000 24548.4218 -37099.6613 311.9645 -61648.0831 -36915.0234 309.9693 78.1118 103.6025 350013.2242 -0.6810 -1.7466 PRESSURE: 39684000 -373.867 -22.1414 -256.713 -22.1414 -237.242 105.13 -256.713 105.13 90.1938 GPRESSURE: 39684000 -278.31 -93.5989 -318.046 -115.673 -254.263 100.731 -362.793 132.111 98.7725 PRESSAVG: 39684000 -53.013 68.7457 -10.0516 68.7457 79.7846 -15.4458 -10.0516 -15.4458 1.7599 GPRESSAVG: 39684000 -52.1391 68.3972 -12.9261 69.0502 79.6494 -15.545 -6.35856 -16.8003 1.476 TIMING: 39684000 CPU: 9201.35, 0.00932337/step Wall: 9201.35, 0.00932337/step, 26.7166 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39684000 1942.3711 10548.2315 6877.7922 86.5618 -81512.1844 599.7905 0.0000 0.0000 24223.7072 -37233.7300 307.8380 -61457.4372 -37050.4045 310.5175 -173.6384 -144.6005 350370.5530 9.5105 9.6621 LDB: ============= START OF LOAD BALANCING ============== 9204.75 LDB: ============== END OF LOAD BALANCING =============== 9204.75 LDB: =============== DONE WITH MIGRATION ================ 9204.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9205.12 LDB: Largest compute 166 load 0.040936 is 12.4% of average load 0.329729 LDB: Average compute 0.011271 is 3.4% of average load 0.329729 LDB: TIME 9205.12 LOAD: AVG 0.329729 MAX 0.362688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9205.13 LOAD: AVG 0.329729 MAX 0.362688 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9205.13 LOAD: AVG 0.329729 MAX 0.347401 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9205.13 LDB: =============== DONE WITH MIGRATION ================ 9205.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 39684500 -309.039 174.358 -189.887 174.358 309.58 2.97533 -189.887 2.97533 232.036 GPRESSURE: 39684500 -328.147 230.817 -109.731 175.471 454.779 16.4598 -6.47797 -69.3245 206.541 PRESSAVG: 39684500 2.4948 13.2074 2.56435 13.2074 28.3241 74.8704 2.56435 74.8704 -13.7013 GPRESSAVG: 39684500 1.92249 14.839 3.61771 13.3989 29.9693 75.9717 0.0490314 74.6342 -13.9512 TIMING: 39684500 CPU: 9206.05, 0.00939725/step Wall: 9206.05, 0.00939725/step, 26.927 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39684500 1877.7089 10384.4875 6897.6861 115.3616 -81348.5043 667.5181 0.0000 0.0000 24270.0409 -37135.7012 308.4268 -61405.7421 -36954.1072 310.0081 77.5258 111.0578 349567.3028 5.7059 5.9802 WRITING COORDINATES TO DCD FILE AT STEP 39685000 WRITING COORDINATES TO RESTART FILE AT STEP 39685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39685000 -72.6808 -174.955 92.366 -174.955 441.158 -224.647 92.366 -224.647 245.429 GPRESSURE: 39685000 82.1738 -212.66 226.238 -80.1149 292.326 -207.304 316.891 -174.632 305.286 PRESSAVG: 39685000 -8.8277 55.4669 -9.04322 55.4669 23.8541 44.7364 -9.04322 44.7364 0.0379049 GPRESSAVG: 39685000 -9.6086 57.137 -7.74755 54.219 24.4009 45.8075 -10.414 45.5097 1.95103 TIMING: 39685000 CPU: 9210.77, 0.00945078/step Wall: 9210.77, 0.00945078/step, 27.0791 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39685000 1887.1367 10417.0036 6883.8641 96.0932 -81720.7220 757.1880 0.0000 0.0000 24322.6773 -37356.7591 309.0957 -61679.4364 -37169.3480 309.0634 204.6355 226.5951 350236.7420 5.0214 5.5811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39685000 PRESSURE: 39685500 -537.872 -100.256 400.59 -100.256 -220.523 -37.6082 400.59 -37.6082 -313.918 GPRESSURE: 39685500 -506.706 -195.248 346.752 -213.374 -24.7065 -71.2907 351.253 -323.917 -439.152 PRESSAVG: 39685500 -17.8114 33.7819 -57.8856 33.7819 -9.19976 10.9395 -57.8856 10.9395 -14.0161 GPRESSAVG: 39685500 -18.5583 32.3768 -58.9271 34.4405 -8.18607 12.2737 -57.7434 12.1454 -14.0684 TIMING: 39685500 CPU: 9215.46, 0.00937135/step Wall: 9215.46, 0.00937136/step, 26.8502 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39685500 1899.4451 10368.8885 6845.6200 90.9591 -81451.2738 583.0819 0.0000 0.0000 24101.4646 -37561.8145 306.2845 -61663.2791 -37372.8521 309.4128 -357.4378 -323.5215 351011.1756 -13.6758 -13.6043 LDB: ============= START OF LOAD BALANCING ============== 9219.77 LDB: ============== END OF LOAD BALANCING =============== 9219.77 LDB: =============== DONE WITH MIGRATION ================ 9219.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9220.15 LDB: Largest compute 1030 load 0.039240 is 11.9% of average load 0.329818 LDB: Average compute 0.011284 is 3.4% of average load 0.329818 LDB: TIME 9220.15 LOAD: AVG 0.329818 MAX 0.354791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9220.16 LOAD: AVG 0.329818 MAX 0.354791 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9220.16 LOAD: AVG 0.329818 MAX 0.346804 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9220.16 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9220.16 PRESSURE: 39686000 -367.634 60.622 -201.768 60.622 -41.1261 73.0427 -201.768 73.0427 137.13 GPRESSURE: 39686000 -367.615 78.1549 -21.6486 119.226 115.541 145.461 -462.611 163.041 64.5907 PRESSAVG: 39686000 -8.78402 47.3269 -27.857 47.3269 30.95 81.1215 -27.857 81.1215 20.402 GPRESSAVG: 39686000 -7.95721 46.6717 -28.3528 47.346 30.7248 80.2832 -27.7865 81.2406 20.0791 TIMING: 39686000 CPU: 9220.11, 0.00930857/step Wall: 9220.11, 0.00930857/step, 26.6691 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39686000 1908.8539 10442.1588 6850.7732 92.0286 -81713.3194 683.1074 0.0000 0.0000 24561.8520 -37174.5454 312.1352 -61736.3974 -36992.9754 309.1940 -90.5435 -62.4943 349589.4746 14.1893 14.2822 PRESSURE: 39686500 -378.991 -325.674 -388.185 -325.674 -39.4118 46.0619 -388.185 46.0619 565.604 GPRESSURE: 39686500 -275.877 -411.471 -308.804 -414.073 -60.167 188.138 -420.851 102.114 501.906 PRESSAVG: 39686500 7.81157 42.9708 -48.3052 42.9708 -1.81821 -7.70489 -48.3052 -7.7049 18.3289 GPRESSAVG: 39686500 5.87567 42.0062 -48.7311 43.9369 -0.656434 -6.88861 -47.9095 -8.93726 18.9149 TIMING: 39686500 CPU: 9224.77, 0.00930355/step Wall: 9224.77, 0.00930355/step, 26.6534 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39686500 1911.9305 10417.3379 6944.2720 72.7075 -81523.6310 688.1721 0.0000 0.0000 24537.7653 -36951.4457 311.8291 -61489.2110 -36772.1468 310.4673 49.0671 55.2873 351087.2754 8.1074 8.0447 PRESSURE: 39687000 57.711 25.2028 -167.403 25.2028 663.274 165.731 -167.403 165.731 -36.5438 GPRESSURE: 39687000 146.211 74.1756 -117.503 -103.771 684.413 56.2916 -193.649 344.089 -52.4171 PRESSAVG: 39687000 19.8275 -23.0531 -37.4299 -23.0531 24.5509 38.8464 -37.4299 38.8465 24.071 GPRESSAVG: 39687000 18.9272 -22.1845 -37.2975 -23.3129 25.2574 37.4909 -39.6169 39.3693 23.8201 TIMING: 39687000 CPU: 9229.44, 0.00934769/step Wall: 9229.44, 0.00934769/step, 26.7785 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39687000 1887.2484 10327.3262 6928.1453 103.7263 -81661.2890 721.4843 0.0000 0.0000 24458.3684 -37234.9900 310.8201 -61693.3585 -37059.2257 310.4877 228.1471 259.4023 349943.1463 22.8165 22.6682 LDB: ============= START OF LOAD BALANCING ============== 9234.71 LDB: ============== END OF LOAD BALANCING =============== 9234.71 LDB: =============== DONE WITH MIGRATION ================ 9234.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9235.09 LDB: Largest compute 3084 load 0.039475 is 12.0% of average load 0.330205 LDB: Average compute 0.011267 is 3.4% of average load 0.330205 LDB: TIME 9235.09 LOAD: AVG 0.330205 MAX 0.357835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9235.09 LOAD: AVG 0.330205 MAX 0.357835 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9235.09 LOAD: AVG 0.330205 MAX 0.348167 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9235.1 LDB: =============== DONE WITH MIGRATION ================ 9235.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39687500 202.697 69.4587 -74.0435 69.4587 20.5711 -48.4735 -74.0435 -48.4735 -226.383 GPRESSURE: 39687500 216.286 207.729 78.5396 50.2213 24.9983 -130.61 -196.239 -175.117 -261.409 PRESSAVG: 39687500 10.7127 -25.8984 -42.0602 -25.8984 21.4631 7.6983 -42.0602 7.6983 -5.3222 GPRESSAVG: 39687500 10.2105 -26.1197 -41.9752 -24.3922 19.3379 8.16067 -40.3779 8.39165 -4.76926 TIMING: 39687500 CPU: 9234.13, 0.00937646/step Wall: 9234.13, 0.00937646/step, 26.8596 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39687500 1862.0689 10570.7138 6925.1539 84.1233 -81436.2683 491.0333 0.0000 0.0000 24421.9721 -37081.2030 310.3576 -61503.1751 -36895.5333 310.3076 -1.0381 -6.7084 350876.2561 8.9512 8.2597 PRESSURE: 39688000 -23.2326 -165.445 -56.0771 -165.445 72.6754 27.6244 -56.0771 27.6244 85.319 GPRESSURE: 39688000 -156.426 -139.002 56.703 -86.7111 115.934 19.2574 -110.283 -90.0259 198.219 PRESSAVG: 39688000 10.6989 1.70302 6.98238 1.70302 -16.5003 51.103 6.98238 51.103 -29.9068 GPRESSAVG: 39688000 9.66246 1.87651 7.26213 0.600779 -16.7733 52.506 8.10837 50.3619 -30.2869 TIMING: 39688000 CPU: 9238.76, 0.0092652/step Wall: 9238.76, 0.0092652/step, 26.5397 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39688000 1894.2578 10369.3437 6951.0799 92.5292 -81292.7182 675.8652 0.0000 0.0000 24572.2509 -36737.3916 312.2674 -61309.6425 -36556.4235 310.6096 44.9206 52.5758 351346.2267 -11.9027 -12.4659 PRESSURE: 39688500 -99.6731 124.541 -195.346 124.541 331.929 129.791 -195.346 129.791 -352.833 GPRESSURE: 39688500 -218.533 189.751 -142.604 -0.923128 364.696 206.148 -251.854 240.611 -336.374 PRESSAVG: 39688500 25.1633 10.1538 -50.9274 10.1538 -18.0563 9.45978 -50.9274 9.45978 26.7595 GPRESSAVG: 39688500 24.419 10.0592 -50.9196 9.84411 -18.7899 9.17992 -51.9474 12.0719 28.1424 TIMING: 39688500 CPU: 9243.37, 0.00921428/step Wall: 9243.37, 0.00921428/step, 26.3925 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39688500 1888.4929 10373.7612 6904.0225 94.0851 -81184.8780 597.4622 0.0000 0.0000 24539.2241 -36787.8301 311.8477 -61327.0542 -36599.6748 311.7403 -40.1926 -63.4035 351093.1535 11.2888 11.2572 LDB: ============= START OF LOAD BALANCING ============== 9249.53 LDB: ============== END OF LOAD BALANCING =============== 9249.53 LDB: =============== DONE WITH MIGRATION ================ 9249.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9249.91 LDB: Largest compute 3083 load 0.040926 is 12.4% of average load 0.329558 LDB: Average compute 0.011260 is 3.4% of average load 0.329558 LDB: TIME 9249.91 LOAD: AVG 0.329558 MAX 0.352869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9249.91 LOAD: AVG 0.329558 MAX 0.352869 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9249.91 LOAD: AVG 0.329558 MAX 0.347389 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9249.92 LDB: =============== DONE WITH MIGRATION ================ 9249.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 39689000 -269.274 66.7358 26.4935 66.7358 425.478 13.1921 26.4935 13.1921 -323.471 GPRESSURE: 39689000 -282.972 -45.1288 64.061 -78.3249 496.635 137.416 57.103 -84.6342 -324.984 PRESSAVG: 39689000 -43.2462 -17.9248 -44.7303 -17.9248 35.7362 -37.4126 -44.7303 -37.4126 7.51477 GPRESSAVG: 39689000 -43.0109 -18.9337 -46.5216 -17.7579 36.9757 -37.3234 -43.0769 -37.4317 6.28328 TIMING: 39689000 CPU: 9248.02, 0.00929506/step Wall: 9248.02, 0.00929506/step, 26.6226 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39689000 1871.9075 10478.3361 6897.1474 84.7574 -81326.1060 528.9824 0.0000 0.0000 24405.4456 -37059.5294 310.1476 -61464.9750 -36883.1453 310.0451 -55.7558 -37.1072 350423.5967 0.0016 0.0827 PRESSURE: 39689500 -483.255 128.388 -134.97 128.388 -117.735 -57.7539 -134.97 -57.7539 -430.36 GPRESSURE: 39689500 -509.947 70.8208 -47.2301 236.384 -84.8483 -96.0041 -104.921 -105.451 -400.044 PRESSAVG: 39689500 -64.1616 27.6932 15.2726 27.6932 55.2814 3.12672 15.2726 3.12672 -21.5041 GPRESSAVG: 39689500 -64.0279 27.6115 14.4082 27.367 56.3277 6.28502 15.9427 4.90453 -20.8026 TIMING: 39689500 CPU: 9252.65, 0.00926852/step Wall: 9252.65, 0.00926852/step, 26.5453 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39689500 1922.8628 10471.8786 6892.4853 85.3611 -81438.6073 452.1347 0.0000 0.0000 24233.8379 -37380.0468 307.9668 -61613.8846 -37199.4365 310.4201 -343.7837 -331.6131 350402.8402 -10.1281 -9.5009 WRITING COORDINATES TO DCD FILE AT STEP 39690000 WRITING COORDINATES TO RESTART FILE AT STEP 39690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39690000 -218.642 -141.996 -226.584 -141.996 29.8754 -320.849 -226.584 -320.849 -924.792 GPRESSURE: 39690000 -267.996 42.1241 -159.678 -136.265 29.6172 -423.713 -280.978 -158.265 -878.139 PRESSAVG: 39690000 -30.5256 58.3579 22.7547 58.3579 37.8534 12.6591 22.7547 12.6591 9.50139 GPRESSAVG: 39690000 -31.0249 60.6013 25.041 59.4798 39.749 12.8068 22.4367 13.1571 9.46979 TIMING: 39690000 CPU: 9257.29, 0.0092902/step Wall: 9257.29, 0.0092902/step, 26.6061 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39690000 1958.7742 10573.3002 6890.5015 86.7938 -81417.7357 574.1508 0.0000 0.0000 24460.1768 -36874.0385 310.8431 -61334.2153 -36688.4140 309.9786 -371.1863 -372.1724 350202.7980 5.6097 6.0646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39690000 PRESSURE: 39690500 -151.728 -276.865 81.3849 -276.865 -185.082 -152.036 81.3849 -152.036 -615.622 GPRESSURE: 39690500 -272.752 -302.071 101.243 -228.126 -149.416 -288.38 98.6028 -99.4493 -550.825 PRESSAVG: 39690500 -2.12867 16.5371 36.6827 16.5371 -9.71365 -40.5652 36.6827 -40.5652 17.1223 GPRESSAVG: 39690500 -2.09049 16.581 36.8605 16.5262 -9.6992 -40.1548 37.9242 -40.6226 17.9975 TIMING: 39690500 CPU: 9261.93, 0.00927131/step Wall: 9261.93, 0.00927131/step, 26.5507 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39690500 1866.0361 10358.6815 6889.9343 97.7893 -81269.3491 451.9895 0.0000 0.0000 24232.8263 -37372.0921 307.9539 -61604.9184 -37200.6279 309.9907 -317.4775 -324.3311 350155.1033 1.7600 2.0693 LDB: ============= START OF LOAD BALANCING ============== 9264.39 LDB: ============== END OF LOAD BALANCING =============== 9264.39 LDB: =============== DONE WITH MIGRATION ================ 9264.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9264.76 LDB: Largest compute 1184 load 0.039957 is 12.1% of average load 0.329269 LDB: Average compute 0.011284 is 3.4% of average load 0.329269 LDB: TIME 9264.76 LOAD: AVG 0.329269 MAX 0.355606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9264.77 LOAD: AVG 0.329269 MAX 0.355606 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9264.77 LOAD: AVG 0.329269 MAX 0.347116 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9264.77 LDB: =============== DONE WITH MIGRATION ================ 9264.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 39691000 -231.212 327.816 -184.872 327.816 -858.627 -218.76 -184.872 -218.76 -746.806 GPRESSURE: 39691000 -236.758 -48.1921 -296.822 231.875 -746.742 -354.518 -121.243 -216.097 -790.53 PRESSAVG: 39691000 96.1913 -30.2325 -10.4792 -30.2325 -60.9568 -18.527 -10.4792 -18.527 13.4342 GPRESSAVG: 39691000 94.2074 -30.0923 -9.69716 -29.976 -60.6437 -20.6423 -9.97955 -17.1344 15.2426 TIMING: 39691000 CPU: 9266.56, 0.00925382/step Wall: 9266.56, 0.00925382/step, 26.4994 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39691000 1922.0825 10169.9947 6841.8824 96.7849 -81489.2052 626.9539 0.0000 0.0000 24273.9861 -37557.5207 308.4770 -61831.5068 -37379.7192 308.4427 -612.2150 -591.3434 352270.2960 16.2229 16.2688 PRESSURE: 39691500 -577.075 -161.124 9.2018 -161.124 -418.276 296.901 9.2018 296.901 710.755 GPRESSURE: 39691500 -547.752 -101.122 -102.952 -257.409 -276.956 252.717 -32.9623 318.735 600.865 PRESSAVG: 39691500 -55.2952 4.26753 -47.8722 4.26753 -85.8348 -24.514 -47.8722 -24.514 -39.2433 GPRESSAVG: 39691500 -56.9248 6.00256 -46.4667 5.01235 -85.2674 -24.7453 -48.6416 -26.255 -37.6292 TIMING: 39691500 CPU: 9271.21, 0.00929686/step Wall: 9271.21, 0.00929686/step, 26.6213 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39691500 1866.9370 10395.5821 6826.7618 101.5756 -81384.8390 474.9195 0.0000 0.0000 24410.5412 -37308.5219 310.2123 -61719.0631 -37137.0994 308.0306 -94.8652 -74.6141 351326.1654 -60.1244 -59.9405 PRESSURE: 39692000 -100.453 69.3623 -441.747 69.3623 -88.4733 421.836 -441.747 421.836 -191.437 GPRESSURE: 39692000 41.5059 50.2283 -162.346 -99.192 -79.5491 517.661 -400.68 507.215 -328.788 PRESSAVG: 39692000 23.841 12.5821 -70.7631 12.5821 -14.4078 -51.3757 -70.7631 -51.3757 -9.56817 GPRESSAVG: 39692000 24.4284 11.5781 -72.8891 12.6581 -15.8409 -51.0782 -71.2202 -53.9901 -9.59133 TIMING: 39692000 CPU: 9275.88, 0.00934317/step Wall: 9275.88, 0.00934316/step, 26.7526 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39692000 1945.7880 10335.2237 6850.4140 75.9753 -81331.9673 541.4604 0.0000 0.0000 24346.7184 -37236.3875 309.4013 -61583.1059 -37051.8671 309.6688 -126.7880 -122.2770 350388.9946 -0.0450 -0.3346 LDB: ============= START OF LOAD BALANCING ============== 9279.28 LDB: ============== END OF LOAD BALANCING =============== 9279.28 LDB: =============== DONE WITH MIGRATION ================ 9279.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9279.65 LDB: Largest compute 1576 load 0.040164 is 12.2% of average load 0.328120 LDB: Average compute 0.011213 is 3.4% of average load 0.328120 LDB: TIME 9279.65 LOAD: AVG 0.32812 MAX 0.355013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9279.65 LOAD: AVG 0.32812 MAX 0.355013 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9279.66 LOAD: AVG 0.32812 MAX 0.345456 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9279.66 LDB: =============== DONE WITH MIGRATION ================ 9279.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 39692500 -352.336 18.8919 88.0191 18.8919 -244.493 -110.896 88.0191 -110.896 -452.27 GPRESSURE: 39692500 -361.408 -30.4968 206.954 -129.068 -204.2 -158.656 42.8914 -167.83 -430.99 PRESSAVG: 39692500 -11.2261 -6.02246 -21.4387 -6.02246 -32.887 33.5328 -21.4387 33.5328 18.4404 GPRESSAVG: 39692500 -10.6783 -3.05046 -18.8868 -7.12541 -31.8766 36.4438 -23.0229 32.7648 18.5982 TIMING: 39692500 CPU: 9280.53, 0.00931053/step Wall: 9280.53, 0.00931053/step, 26.6579 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39692500 1930.2465 10393.9466 6868.1879 93.0225 -81388.6411 511.4064 0.0000 0.0000 24587.2662 -37004.5650 312.4582 -61591.8312 -36811.5804 309.4953 -349.6996 -332.1993 350235.0417 -8.5576 -7.9856 PRESSURE: 39693000 111.43 -63.9161 66.5496 -63.9161 535.673 104.515 66.5496 104.515 277.896 GPRESSURE: 39693000 121.806 -136.679 119.494 -49.3788 585.74 124.824 92.371 113.32 251.569 PRESSAVG: 39693000 43.1393 -33.2112 -22.6018 -33.2112 -62.5599 -45.0271 -22.6018 -45.0271 -7.94011 GPRESSAVG: 39693000 42.9497 -36.3184 -21.673 -30.8916 -65.2717 -45.572 -22.2544 -45.4535 -8.00277 TIMING: 39693000 CPU: 9285.2, 0.00933611/step Wall: 9285.2, 0.00933611/step, 26.7298 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39693000 1853.6322 10535.0312 6916.8154 86.8405 -81229.5535 743.7466 0.0000 0.0000 24236.6928 -36856.7949 308.0030 -61093.4877 -36683.4761 310.5797 308.3329 319.7052 350498.3692 -9.1202 -10.1083 PRESSURE: 39693500 -519.619 193.012 -14.094 193.012 -403.8 -291.059 -14.094 -291.059 -149.956 GPRESSURE: 39693500 -494.737 21.6752 -69.8776 308.014 -246.777 -382.729 81.793 -364.119 -191.767 PRESSAVG: 39693500 -62.1215 12.1793 -53.1044 12.1793 8.16639 -20.0813 -53.1044 -20.0813 -1.93578 GPRESSAVG: 39693500 -60.6691 11.2019 -52.3802 13.1406 11.7125 -21.3862 -52.5066 -21.5173 -3.62058 TIMING: 39693500 CPU: 9289.86, 0.00932235/step Wall: 9289.86, 0.00932235/step, 26.6891 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39693500 1947.5831 10427.5005 6841.1643 86.0901 -81292.4187 686.3932 0.0000 0.0000 24521.9769 -36781.7107 311.6285 -61303.6876 -36596.8393 311.5698 -357.7917 -311.0936 351271.3067 -18.6303 -17.5257 LDB: ============= START OF LOAD BALANCING ============== 9294.18 LDB: ============== END OF LOAD BALANCING =============== 9294.18 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9294.18 LDB: ============= START OF LOAD BALANCING ============== 9294.56 LDB: Largest compute 3083 load 0.043510 is 13.2% of average load 0.330286 LDB: Average compute 0.011265 is 3.4% of average load 0.330286 LDB: TIME 9294.57 LOAD: AVG 0.330286 MAX 0.365529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9294.57 LOAD: AVG 0.330286 MAX 0.365529 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9294.57 LOAD: AVG 0.330286 MAX 0.347971 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9294.57 LDB: =============== DONE WITH MIGRATION ================ 9294.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39694000 418.382 -4.78699 -214.888 -4.78699 105.243 -226.153 -214.888 -226.153 177.186 GPRESSURE: 39694000 432.982 84.427 -182.968 -140.116 148.376 -150.97 -196.119 -153.655 119.252 PRESSAVG: 39694000 -32.7992 82.5496 -31.1133 82.5496 61.5195 28.1834 -31.1133 28.1834 -21.7123 GPRESSAVG: 39694000 -32.4001 82.5288 -31.5593 81.7017 61.3305 28.7086 -29.2739 28.0856 -20.8956 TIMING: 39694000 CPU: 9294.54, 0.00935484/step Wall: 9294.54, 0.00935484/step, 26.7808 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39694000 1876.2272 10521.5607 6869.3214 102.3528 -81480.4534 657.4472 0.0000 0.0000 24676.6727 -36776.8714 313.5944 -61453.5441 -36610.6975 312.0518 233.6038 233.5367 349567.1318 2.3360 2.6782 PRESSURE: 39694500 -107.256 132.573 -31.6475 132.573 -172.683 3.94266 -31.6475 3.94266 162.928 GPRESSURE: 39694500 -14.3491 109.714 -28.0784 7.77931 -258.666 20.4326 33.8922 71.1316 244.41 PRESSAVG: 39694500 65.7004 44.4649 17.2255 44.4649 41.3619 -13.1819 17.2255 -13.1819 35.8068 GPRESSAVG: 39694500 64.9338 44.918 17.5859 42.8341 41.8556 -12.697 16.1275 -13.649 34.8445 TIMING: 39694500 CPU: 9299.23, 0.00937965/step Wall: 9299.23, 0.00937965/step, 26.8505 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39694500 1989.7745 10448.4272 6872.1038 88.2564 -81297.4956 572.4600 0.0000 0.0000 24528.8919 -36797.5818 311.7164 -61326.4737 -36627.7553 311.8248 -39.0039 -9.5350 349950.5893 47.6230 47.2113 WRITING COORDINATES TO DCD FILE AT STEP 39695000 WRITING COORDINATES TO RESTART FILE AT STEP 39695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39695000 -333.411 117.967 -242.756 117.967 -301.957 -250.526 -242.756 -250.526 -326.79 GPRESSURE: 39695000 -230.014 83.56 -160.305 263.779 -369.426 -126.53 -223.476 -163.495 -330.949 PRESSAVG: 39695000 16.5107 14.0068 -17.5625 14.0068 37.5693 -46.1964 -17.5625 -46.1964 -18.3687 GPRESSAVG: 39695000 16.3254 13.3785 -17.3142 15.0603 37.3926 -46.8735 -18.2165 -45.576 -18.376 TIMING: 39695000 CPU: 9304.01, 0.00956053/step Wall: 9304.01, 0.00956053/step, 27.367 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39695000 1882.1813 10591.1868 6926.0768 89.8958 -81248.9763 452.3737 0.0000 0.0000 24449.1893 -36858.0725 310.7035 -61307.2618 -36678.4772 311.8399 -320.7192 -310.1295 351347.5411 11.9038 11.7807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39695000 LDB: ============= START OF LOAD BALANCING ============== 9309.27 LDB: ============== END OF LOAD BALANCING =============== 9309.27 LDB: =============== DONE WITH MIGRATION ================ 9309.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9309.65 LDB: Largest compute 1030 load 0.043472 is 13.2% of average load 0.329738 LDB: Average compute 0.011220 is 3.4% of average load 0.329738 LDB: TIME 9309.65 LOAD: AVG 0.329738 MAX 0.366596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9309.65 LOAD: AVG 0.329738 MAX 0.366596 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9309.66 LOAD: AVG 0.329738 MAX 0.347626 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9309.66 LDB: =============== DONE WITH MIGRATION ================ 9309.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 39695500 -112.056 239.707 -17.6165 239.707 -366.754 -66.5741 -17.6165 -66.5741 -131.792 GPRESSURE: 39695500 -87.0087 230.48 -205.728 279.141 -355.173 -132.42 -23.3612 75.7755 -60.2726 PRESSAVG: 39695500 -16.0886 14.1222 -14.7577 14.1222 -12.3822 -53.9361 -14.7577 -53.9361 -5.71669 GPRESSAVG: 39695500 -18.3513 12.9187 -12.9771 13.6082 -10.0049 -54.4253 -16.1242 -54.7816 -4.59847 TIMING: 39695500 CPU: 9308.69, 0.00937084/step Wall: 9308.69, 0.00937083/step, 26.8227 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39695500 1907.8173 10555.5834 6917.8814 87.2115 -81151.2599 384.2990 0.0000 0.0000 24375.4490 -36923.0183 309.7664 -61298.4673 -36751.5128 310.9680 -203.5340 -167.4847 351126.2604 -11.3958 -10.9849 PRESSURE: 39696000 39.6663 52.7288 87.4659 52.7288 546.011 -13.9856 87.4659 -13.9856 129.52 GPRESSURE: 39696000 33.0267 117.665 -14.8141 22.6813 546.932 150.685 144.223 -47.423 245.457 PRESSAVG: 39696000 -29.1325 18.1944 -20.2821 18.1944 26.3628 -24.1302 -20.2821 -24.1302 -12.0779 GPRESSAVG: 39696000 -30.3311 18.3017 -20.459 19.2307 24.8686 -23.5149 -17.8771 -21.6242 -10.3098 TIMING: 39696000 CPU: 9313.38, 0.00936138/step Wall: 9313.38, 0.00936138/step, 26.7943 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39696000 1841.8561 10494.7954 6925.9476 81.5685 -81288.8933 614.7401 0.0000 0.0000 24406.3476 -36923.6382 310.1590 -61329.9858 -36749.9747 310.3707 238.3990 275.1387 350252.5380 -4.9492 -5.2575 PRESSURE: 39696500 -281.066 -156.17 56.866 -156.17 -13.1211 164.534 56.866 164.534 293.744 GPRESSURE: 39696500 -137.237 69.4248 -60.9247 -179.735 -20.0004 88.6693 -3.611 158.669 242.076 PRESSAVG: 39696500 28.8898 -9.57821 -18.9244 -9.57821 -19.7855 11.5928 -18.9244 11.5928 2.21795 GPRESSAVG: 39696500 29.4321 -8.43209 -19.5349 -9.49199 -20.2296 12.3375 -18.8022 9.37335 0.41967 TIMING: 39696500 CPU: 9318.07, 0.00938177/step Wall: 9318.07, 0.00938177/step, 26.8514 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39696500 1918.5831 10462.7966 6815.4142 88.9747 -81329.7986 459.3300 0.0000 0.0000 24411.8210 -37172.8791 310.2286 -61584.7001 -36983.5237 310.4301 -0.1479 28.2796 349239.8235 3.7741 3.2074 LDB: ============= START OF LOAD BALANCING ============== 9324.25 LDB: ============== END OF LOAD BALANCING =============== 9324.25 LDB: =============== DONE WITH MIGRATION ================ 9324.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9324.63 LDB: Largest compute 1184 load 0.040701 is 12.4% of average load 0.329112 LDB: Average compute 0.011268 is 3.4% of average load 0.329112 LDB: TIME 9324.63 LOAD: AVG 0.329112 MAX 0.360312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9324.64 LOAD: AVG 0.329112 MAX 0.360312 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9324.64 LOAD: AVG 0.329112 MAX 0.346571 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9324.64 LDB: =============== DONE WITH MIGRATION ================ 9324.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 39697000 -287.48 -508.819 241.109 -508.819 -414.172 54.8147 241.109 54.8147 533.642 GPRESSURE: 39697000 -224.356 -481.634 253.863 -386.343 -310.551 39.9201 274.015 104.954 529.523 PRESSAVG: 39697000 -26.5243 -81.2665 65.4453 -81.2665 -45.997 27.1623 65.4453 27.1623 -19.8184 GPRESSAVG: 39697000 -26.4801 -81.6732 64.6246 -81.6973 -46.2938 27.497 64.3303 26.9056 -19.5679 TIMING: 39697000 CPU: 9322.74, 0.00934489/step Wall: 9322.74, 0.00934489/step, 26.7446 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39697000 1871.9070 10345.6390 6894.3278 94.5595 -81425.0517 575.0603 0.0000 0.0000 24531.7867 -37111.7714 311.7531 -61643.5581 -36932.1915 309.4118 -56.0034 -1.7949 350069.2773 -30.7799 -30.7806 PRESSURE: 39697500 -127.353 -49.6858 -333.996 -49.6858 313.242 242.879 -333.996 242.879 378.631 GPRESSURE: 39697500 -98.8975 156.074 -334.852 -113.842 533.081 233.338 -449.371 85.2873 215.023 PRESSAVG: 39697500 27.8521 -4.9878 47.0242 -4.9878 23.6156 -8.78149 47.0242 -8.78149 4.43966 GPRESSAVG: 39697500 27.9016 -6.66287 47.8672 -3.84181 21.8661 -9.69889 47.5166 -8.02385 3.35 TIMING: 39697500 CPU: 9327.37, 0.00926628/step Wall: 9327.37, 0.00926627/step, 26.5183 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39697500 1906.8077 10540.2833 6885.2902 88.0640 -81361.1170 701.0056 0.0000 0.0000 24353.4527 -36886.2136 309.4868 -61239.6663 -36718.7634 310.3036 188.1734 216.4024 351351.2490 18.6358 17.7059 PRESSURE: 39698000 -118.488 -13.51 331.844 -13.51 112.724 -121.145 331.844 -121.145 21.5248 GPRESSURE: 39698000 -83.882 -37.3569 234.346 204.642 76.3741 -80.157 346.979 -96.9593 95.5089 PRESSAVG: 39698000 -33.2739 28.0643 12.1948 28.0643 -63.4407 -19.114 12.1948 -19.114 -23.3168 GPRESSAVG: 39698000 -33.3435 28.541 10.393 27.9056 -64.174 -15.8503 12.9795 -19.5913 -23.8809 TIMING: 39698000 CPU: 9332.03, 0.00931088/step Wall: 9332.03, 0.00931088/step, 26.6446 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39698000 1837.1961 10531.9791 6948.3713 85.5278 -81129.7840 563.0216 0.0000 0.0000 24287.5577 -36876.1305 308.6494 -61163.6881 -36697.8254 311.1176 5.2537 29.3337 350727.0030 -40.0105 -40.4662 PRESSURE: 39698500 374.281 89.5329 -108.976 89.5329 39.9811 -275.566 -108.976 -275.566 -228.962 GPRESSURE: 39698500 304.516 75.5203 -117.394 -143.583 -9.12583 -349.646 -235.272 -267.678 -83.2095 PRESSAVG: 39698500 18.0995 -7.47578 -29.4336 -7.47578 7.2547 -100.481 -29.4336 -100.481 8.07421 GPRESSAVG: 39698500 18.5841 -8.84981 -29.1421 -9.35094 8.73159 -102.256 -31.1889 -103.115 7.69538 TIMING: 39698500 CPU: 9336.69, 0.00932023/step Wall: 9336.69, 0.00932023/step, 26.6701 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39698500 1909.5939 10407.7476 6873.8341 95.3730 -81380.4481 602.7579 0.0000 0.0000 24565.5604 -36925.5812 312.1823 -61491.1416 -36753.1076 310.8902 61.7665 70.7270 350631.2959 11.1428 11.6703 LDB: ============= START OF LOAD BALANCING ============== 9339.15 LDB: ============== END OF LOAD BALANCING =============== 9339.15 LDB: =============== DONE WITH MIGRATION ================ 9339.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9339.53 LDB: Largest compute 898 load 0.041877 is 12.7% of average load 0.328841 LDB: Average compute 0.011226 is 3.4% of average load 0.328841 LDB: TIME 9339.53 LOAD: AVG 0.328841 MAX 0.361897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9339.53 LOAD: AVG 0.328841 MAX 0.361897 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9339.54 LOAD: AVG 0.328841 MAX 0.346651 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9339.54 LDB: =============== DONE WITH MIGRATION ================ 9339.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 39699000 -549.514 227.881 253.037 227.881 -225.493 -162.091 253.037 -162.091 -620.147 GPRESSURE: 39699000 -456.93 141.902 263.448 168.246 -292.713 -73.2082 269.631 -180.754 -627.894 PRESSAVG: 39699000 71.6242 6.40594 63.5864 6.40594 -56.0619 -22.5179 63.5864 -22.5179 -4.39433 GPRESSAVG: 39699000 71.655 7.25928 64.5209 10.32 -57.0315 -21.4164 62.6399 -20.8785 -4.19751 TIMING: 39699000 CPU: 9341.41, 0.00945057/step Wall: 9341.41, 0.00945057/step, 27.0417 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39699000 1899.9406 10455.9563 6836.8856 87.8253 -81209.2888 262.7613 0.0000 0.0000 24759.8007 -36906.1190 314.6508 -61665.9197 -36735.0517 310.9541 -465.0515 -459.1789 350221.2647 3.7227 3.4754 PRESSURE: 39699500 4.91641 135.221 73.0596 135.221 -153.035 34.6123 73.0596 34.6123 -370.459 GPRESSURE: 39699500 -51.6331 -77.5726 2.80635 163.808 -154.324 63.6986 8.95418 -0.585794 -245.178 PRESSAVG: 39699500 46.395 -3.90762 17.5707 -3.90762 -36.2944 44.0899 17.5707 44.0899 -3.68638 GPRESSAVG: 39699500 47.1692 -5.04681 15.9781 -3.7714 -35.9434 42.8894 15.7547 42.58 -3.20829 TIMING: 39699500 CPU: 9346.08, 0.0093389/step Wall: 9346.08, 0.0093389/step, 26.7209 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39699500 1949.3682 10546.7931 6905.6275 78.7526 -81399.9668 632.6818 0.0000 0.0000 24444.3469 -36842.3966 310.6419 -61286.7436 -36666.7080 311.4830 -172.8591 -150.3783 349014.7092 2.1381 2.6725 WRITING COORDINATES TO DCD FILE AT STEP 39700000 WRITING COORDINATES TO RESTART FILE AT STEP 39700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39700000 -504.884 143.833 200.765 143.833 -144.607 170.528 200.765 170.528 -68.4968 GPRESSURE: 39700000 -447.124 165.864 186.362 283.642 -36.472 227.697 301.614 270.341 -97.3332 PRESSAVG: 39700000 -12.0418 -29.3672 18.5022 -29.3672 8.66831 9.50335 18.5022 9.50335 -1.38698 GPRESSAVG: 39700000 -10.6642 -28.2889 18.0065 -29.0737 8.20014 9.23172 18.1462 8.36019 -0.948457 TIMING: 39700000 CPU: 9350.79, 0.00942296/step Wall: 9350.79, 0.00942296/step, 26.9601 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39700000 1898.8331 10422.7572 6923.8576 99.2145 -81347.8196 555.2314 0.0000 0.0000 24625.2414 -36822.6844 312.9408 -61447.9258 -36635.2000 311.3771 -239.3294 -193.6430 349759.6495 -1.5868 -1.1375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39700000 LDB: ============= START OF LOAD BALANCING ============== 9354.21 LDB: ============== END OF LOAD BALANCING =============== 9354.21 LDB: =============== DONE WITH MIGRATION ================ 9354.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9354.59 LDB: Largest compute 1074 load 0.041565 is 12.6% of average load 0.330491 LDB: Average compute 0.011270 is 3.4% of average load 0.330491 LDB: TIME 9354.59 LOAD: AVG 0.330491 MAX 0.365424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9354.6 LOAD: AVG 0.330491 MAX 0.365424 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9354.6 LOAD: AVG 0.330491 MAX 0.34814 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9354.6 LDB: =============== DONE WITH MIGRATION ================ 9354.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39700500 -146.121 -250.499 185.73 -250.499 208.7 -184.208 185.73 -184.208 -124.212 GPRESSURE: 39700500 76.9775 -146.482 205.801 -429.147 130.182 -123.651 167.402 -95.144 -183.51 PRESSAVG: 39700500 37.3771 1.47764 -41.2581 1.47764 11.8384 48.9847 -41.2581 48.9847 -2.13144 GPRESSAVG: 39700500 37.3254 0.553121 -42.021 0.620286 11.0912 49.5569 -40.4476 47.6277 -1.81791 TIMING: 39700500 CPU: 9355.48, 0.0093746/step Wall: 9355.48, 0.0093746/step, 26.8205 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39700500 1934.4818 10436.0018 6896.6269 92.9142 -81396.9955 415.7005 0.0000 0.0000 24518.4644 -37102.8060 311.5838 -61621.2704 -36923.8018 311.3948 -20.5440 7.8833 350037.8409 15.6947 15.5329 PRESSURE: 39701000 156.598 -115.618 -236.117 -115.618 -200.545 229.234 -236.117 229.234 -528.714 GPRESSURE: 39701000 185.662 -159.271 -155.294 76.4547 -243.934 80.933 -385.295 297.521 -412.285 PRESSAVG: 39701000 -34.5872 43.762 17.4912 43.762 9.9092 -35.7103 17.4912 -35.7103 16.2927 GPRESSAVG: 39701000 -34.3954 44.4463 17.1899 42.0679 11.5473 -36.7188 18.8258 -34.1084 16.2097 TIMING: 39701000 CPU: 9360.14, 0.00930968/step Wall: 9360.14, 0.00930968/step, 26.6334 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39701000 1880.2087 10374.0010 6939.1726 99.2433 -81305.6956 389.4869 0.0000 0.0000 24399.2637 -37224.3195 310.0690 -61623.5832 -37052.4164 310.0557 -190.8869 -156.8525 350198.6552 -2.7951 -2.2128 PRESSURE: 39701500 90.2984 -54.4091 4.57498 -54.4091 226.859 -460.199 4.57498 -460.199 -325.866 GPRESSURE: 39701500 332.974 12.108 -140.211 32.0767 155.65 -395.967 140.005 -519.303 -475.004 PRESSAVG: 39701500 -15.2867 -39.8833 -26.604 -39.8833 -40.0443 6.80577 -26.604 6.80577 -4.37421 GPRESSAVG: 39701500 -15.4689 -41.5864 -27.9611 -39.7407 -39.3951 8.47959 -25.8892 6.75063 -4.76454 TIMING: 39701500 CPU: 9364.78, 0.00928334/step Wall: 9364.78, 0.00928334/step, 26.5568 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39701500 1920.5642 10481.4173 6889.5503 99.5921 -81375.9691 522.9183 0.0000 0.0000 24296.2334 -37165.6934 308.7597 -61461.9268 -36990.5000 309.5333 -2.9028 4.5400 351576.5802 -19.9017 -19.8762 LDB: ============= START OF LOAD BALANCING ============== 9369.11 LDB: ============== END OF LOAD BALANCING =============== 9369.11 LDB: =============== DONE WITH MIGRATION ================ 9369.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9369.48 LDB: Largest compute 454 load 0.041067 is 12.5% of average load 0.327846 LDB: Average compute 0.011232 is 3.4% of average load 0.327846 LDB: TIME 9369.49 LOAD: AVG 0.327846 MAX 0.355781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9369.49 LOAD: AVG 0.327846 MAX 0.355781 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9369.49 LOAD: AVG 0.327846 MAX 0.345175 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9369.49 LDB: =============== DONE WITH MIGRATION ================ 9369.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39702000 65.5598 222.94 -160.927 222.94 -14.7337 218.283 -160.927 218.283 226.712 GPRESSURE: 39702000 36.7544 98.898 -283.824 124.146 67.5173 238.97 -167.784 95.8744 250.271 PRESSAVG: 39702000 83.5166 -9.89955 -30.8937 -9.89955 -34.3089 -16.7488 -30.8937 -16.7488 -9.0165 GPRESSAVG: 39702000 83.9064 -10.6775 -30.6108 -11.2517 -32.9159 -15.639 -31.7501 -14.7758 -7.60785 TIMING: 39702000 CPU: 9369.44, 0.00931864/step Wall: 9369.44, 0.00931864/step, 26.6565 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39702000 1952.0928 10432.3805 6941.2598 91.6627 -81538.6020 726.2261 0.0000 0.0000 24310.1631 -37084.8171 308.9367 -61394.9801 -36906.4203 309.2933 92.5127 118.1811 349984.9460 13.3971 14.4609 PRESSURE: 39702500 679.938 332.55 -266.356 332.55 -473.17 103.078 -266.356 103.078 -439.661 GPRESSURE: 39702500 566.971 362.001 -327.531 208.248 -396.789 4.30283 -60.2972 75.4244 -302.705 PRESSAVG: 39702500 4.42114 43.0893 67.5606 43.0893 6.88562 -0.0560911 67.5606 -0.0560911 -1.13939 GPRESSAVG: 39702500 4.76962 42.6234 66.5685 43.3742 6.70447 -1.92798 69.004 1.03771 -0.00254912 TIMING: 39702500 CPU: 9374.09, 0.00930019/step Wall: 9374.09, 0.00930019/step, 26.6024 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39702500 1894.5328 10402.5660 6943.8021 101.8844 -81568.5387 528.0517 0.0000 0.0000 24332.4878 -37365.2138 309.2204 -61697.7016 -37194.3394 309.4199 -77.6311 -44.1744 348689.3294 3.3891 3.8238 PRESSURE: 39703000 -268.656 -71.2532 119.719 -71.2532 375.41 126.639 119.719 126.639 579.114 GPRESSURE: 39703000 -258.497 -88.5283 366.812 -152.692 494.507 -33.3276 79.5467 187.605 518.033 PRESSAVG: 39703000 9.34166 2.65464 31.8586 2.65464 23.1212 47.408 31.8586 47.408 -8.67398 GPRESSAVG: 39703000 8.25501 3.10731 33.3031 3.43053 25.6637 47.4118 31.9336 48.3413 -8.75144 TIMING: 39703000 CPU: 9378.71, 0.00925581/step Wall: 9378.71, 0.00925581/step, 26.4742 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39703000 1861.9501 10348.6181 6851.9478 89.3476 -81829.6195 741.7917 0.0000 0.0000 24191.8828 -37744.0813 307.4336 -61935.9641 -37567.8821 308.5532 228.6226 251.3476 348768.8161 7.9296 8.3891 LDB: ============= START OF LOAD BALANCING ============== 9383.95 LDB: ============== END OF LOAD BALANCING =============== 9383.95 LDB: =============== DONE WITH MIGRATION ================ 9383.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9384.32 LDB: Largest compute 788 load 0.041332 is 12.5% of average load 0.330555 LDB: Average compute 0.011257 is 3.4% of average load 0.330555 LDB: TIME 9384.32 LOAD: AVG 0.330555 MAX 0.355241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9384.33 LOAD: AVG 0.330555 MAX 0.355241 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9384.33 LOAD: AVG 0.330555 MAX 0.348059 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9384.33 LDB: =============== DONE WITH MIGRATION ================ 9384.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 39703500 339.834 1.66924 -203.163 1.66924 881.896 66.3258 -203.163 66.3258 752.727 GPRESSURE: 39703500 373.235 -147.15 -247.452 110.821 924.911 259.528 -177.063 -242.993 712.264 PRESSAVG: 39703500 -23.1215 -68.5337 -48.9905 -68.5337 -14.1049 -5.22694 -48.9905 -5.22694 -10.1051 GPRESSAVG: 39703500 -23.469 -70.1627 -50.7827 -67.9034 -12.9633 -3.73909 -47.7062 -4.97766 -8.81289 TIMING: 39703500 CPU: 9383.36, 0.00929756/step Wall: 9383.36, 0.00929756/step, 26.5923 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39703500 1861.9721 10296.5416 6864.3164 89.6014 -81663.4628 845.0447 0.0000 0.0000 24171.4983 -37534.4883 307.1745 -61705.9866 -37366.1708 307.1985 658.1526 670.1368 348999.0758 -15.7772 -15.0817 PRESSURE: 39704000 -184.008 381.665 26.82 381.665 228.998 -5.40699 26.82 -5.40699 -59.3656 GPRESSURE: 39704000 -148.612 16.4979 -55.6836 269.624 269.031 -91.4378 181.679 -8.22838 -112.342 PRESSAVG: 39704000 1.64799 -35.7264 28.3115 -35.7264 28.615 -35.8397 28.3115 -35.8397 -24.8468 GPRESSAVG: 39704000 0.0589728 -37.4369 27.2857 -36.086 29.1425 -35.4411 29.0632 -35.8383 -24.9937 TIMING: 39704000 CPU: 9388.04, 0.00935273/step Wall: 9388.04, 0.00935273/step, 26.7488 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39704000 1874.8068 10337.8545 6840.8309 88.9856 -81335.4266 617.1682 0.0000 0.0000 24328.6075 -37247.1731 309.1711 -61575.7805 -37075.3149 308.6439 -4.7917 2.6925 350115.4499 1.8054 1.4026 PRESSURE: 39704500 275.116 -19.3701 44.9293 -19.3701 480.619 198.199 44.9293 198.199 32.2836 GPRESSURE: 39704500 105.48 -105.049 20.0467 -162.081 578.61 279.896 -216.7 34.5235 172.065 PRESSAVG: 39704500 21.3511 22.8317 29.6534 22.8317 -14.3639 -1.26645 29.6534 -1.26645 8.39263 GPRESSAVG: 39704500 20.4586 24.6715 31.2008 22.9134 -13.0146 -2.68789 27.5711 -0.579888 7.31601 TIMING: 39704500 CPU: 9392.71, 0.00933411/step Wall: 9392.71, 0.00933411/step, 26.6943 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39704500 1825.4615 10347.4059 6886.9279 87.3468 -81527.3859 534.6633 0.0000 0.0000 24484.9824 -37360.5980 311.1583 -61845.5804 -37177.4545 309.2715 262.6729 285.3848 350000.1639 5.1266 4.9200 LDB: ============= START OF LOAD BALANCING ============== 9398.89 LDB: ============== END OF LOAD BALANCING =============== 9398.89 LDB: =============== DONE WITH MIGRATION ================ 9398.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9399.26 LDB: Largest compute 1074 load 0.042113 is 12.8% of average load 0.329394 LDB: Average compute 0.011268 is 3.4% of average load 0.329394 LDB: TIME 9399.26 LOAD: AVG 0.329394 MAX 0.361255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9399.27 LOAD: AVG 0.329394 MAX 0.361255 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9399.27 LOAD: AVG 0.329394 MAX 0.347157 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9399.27 LDB: =============== DONE WITH MIGRATION ================ 9399.28 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39705000 WRITING COORDINATES TO RESTART FILE AT STEP 39705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39705000 25.9412 310.88 190.798 310.88 88.1197 -114.581 190.798 -114.581 -335.146 GPRESSURE: 39705000 -32.025 159.277 459.83 180.699 225.328 -87.0488 242.848 -173.6 -364.571 PRESSAVG: 39705000 -4.12078 -8.20997 20.6349 -8.20997 11.0873 29.4949 20.6349 29.4949 -2.81301 GPRESSAVG: 39705000 -3.2115 -9.27392 21.1565 -9.04297 8.39772 30.4088 22.7459 27.9321 -3.67612 TIMING: 39705000 CPU: 9397.38, 0.00935132/step Wall: 9397.38, 0.00935132/step, 26.7422 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39705000 1872.2305 10418.4750 6919.5173 88.9879 -81231.4918 300.4889 0.0000 0.0000 24382.0707 -37249.7214 309.8505 -61631.7921 -37068.7936 309.3186 -73.6950 -57.0892 351010.2978 1.3845 0.5034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39705000 PRESSURE: 39705500 988.227 -55.7747 -89.0806 -55.7747 61.2343 2.39196 -89.0806 2.39196 -1.20191 GPRESSURE: 39705500 895.88 132.579 -45.4432 -146.241 165.05 163.64 -130.069 -125.321 -45.976 PRESSAVG: 39705500 -36.3696 15.625 -33.3822 15.625 9.80352 -13.3219 -33.3822 -13.3219 -29.698 GPRESSAVG: 39705500 -37.2362 15.0985 -34.5551 14.6866 10.0077 -13.986 -35.636 -12.6277 -29.5966 TIMING: 39705500 CPU: 9402.07, 0.00938207/step Wall: 9402.07, 0.00938207/step, 26.8288 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39705500 1847.7289 10453.5897 6901.3414 93.1055 -81470.5078 686.3637 0.0000 0.0000 24301.0544 -37187.3242 308.8210 -61488.3786 -37005.8977 309.0929 349.4199 338.3179 350438.7801 -18.7547 -18.9417 PRESSURE: 39706000 80.3206 -153.643 111.218 -153.643 -519.75 -141.652 111.218 -141.652 -241.774 GPRESSURE: 39706000 84.771 -18.5255 251.141 -34.035 -468.096 -50.1696 194.441 -210.212 -224.876 PRESSAVG: 39706000 -48.2894 68.3905 -41.8771 68.3905 29.3333 43.7558 -41.8771 43.7558 13.5717 GPRESSAVG: 39706000 -49.287 67.5347 -41.812 69.3271 30.7594 43.1794 -40.4316 41.677 12.1021 TIMING: 39706000 CPU: 9406.75, 0.0093487/step Wall: 9406.75, 0.0093487/step, 26.7321 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39706000 1870.1847 10421.2787 6910.3618 85.8651 -81752.8596 794.5319 0.0000 0.0000 24496.5350 -37174.1024 311.3052 -61670.6374 -37002.5283 309.4648 -227.0679 -202.7337 350148.3268 -1.7948 -2.1418 PRESSURE: 39706500 -186.546 353.097 7.19815 353.097 -345.759 13.727 7.19815 13.727 -683.311 GPRESSURE: 39706500 -411.154 540.255 -51.3877 246.824 -125.387 -114.872 -72.9962 103.355 -611.811 PRESSAVG: 39706500 0.592344 24.0842 23.1682 24.0842 65.4842 15.1909 23.1682 15.1909 -3.35997 GPRESSAVG: 39706500 0.382062 24.3668 24.3216 22.1452 65.8676 15.0772 20.3785 17.5701 -2.2347 TIMING: 39706500 CPU: 9411.44, 0.00939001/step Wall: 9411.44, 0.00939001/step, 26.8489 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39706500 1918.7796 10400.4024 6929.0939 86.2117 -81106.6545 327.7797 0.0000 0.0000 24308.6355 -37135.7517 308.9173 -61444.3872 -36950.4000 310.7250 -405.2053 -382.7844 351647.5927 20.9055 21.3383 LDB: ============= START OF LOAD BALANCING ============== 9413.91 LDB: ============== END OF LOAD BALANCING =============== 9413.91 LDB: =============== DONE WITH MIGRATION ================ 9413.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9414.29 LDB: Largest compute 3381 load 0.042538 is 12.9% of average load 0.328745 LDB: Average compute 0.011218 is 3.4% of average load 0.328745 LDB: TIME 9414.29 LOAD: AVG 0.328745 MAX 0.36179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9414.3 LOAD: AVG 0.328745 MAX 0.36179 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9414.3 LOAD: AVG 0.328745 MAX 0.346375 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9414.3 LDB: =============== DONE WITH MIGRATION ================ 9414.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39707000 470.584 40.0027 -8.65747 40.0027 307.127 45.6646 -8.65747 45.6646 -99.8831 GPRESSURE: 39707000 537.245 63.9904 22.4174 78.5915 125.527 57.0905 102.762 150.393 -13.4917 PRESSAVG: 39707000 -50.7692 41.34 71.065 41.34 44.539 -37.7145 71.065 -37.7145 -36.8757 GPRESSAVG: 39707000 -48.8138 41.7313 72.1389 41.9113 46.1665 -36.1297 70.541 -37.8427 -37.4669 TIMING: 39707000 CPU: 9416.1, 0.00931793/step Wall: 9416.1, 0.00931793/step, 26.6415 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39707000 1927.1051 10428.2794 6877.6681 100.1065 -81758.2591 878.8673 0.0000 0.0000 24286.9511 -37259.2816 308.6417 -61546.2327 -37084.2352 309.9330 225.9426 216.4268 350966.1401 -14.3686 -13.3714 PRESSURE: 39707500 126.053 295.237 248.733 295.237 90.6529 157.372 248.733 157.372 281.97 GPRESSURE: 39707500 162.623 317.724 149.907 159.618 68.3126 365.222 298.633 16.5914 339.371 PRESSAVG: 39707500 41.1887 8.7788 77.0936 8.7788 -41.9266 0.186228 77.0936 0.186228 17.0357 GPRESSAVG: 39707500 41.0715 10.5495 76.2751 6.66574 -39.7418 0.932058 78.014 -1.48734 15.921 TIMING: 39707500 CPU: 9420.73, 0.00925196/step Wall: 9420.73, 0.00925197/step, 26.4516 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39707500 1843.4917 10411.5320 6899.1540 91.4948 -81549.4093 508.9167 0.0000 0.0000 24338.9205 -37455.8996 309.3022 -61794.8201 -37275.9689 308.3911 166.2253 190.1023 349444.7455 5.4326 5.7502 PRESSURE: 39708000 -204.718 312.197 -55.3182 312.197 562.327 -14.3563 -55.3182 -14.3563 56.5026 GPRESSURE: 39708000 -92.0184 291.916 -98.7159 320.68 513.296 58.4439 -29.1151 151.063 31.3672 PRESSAVG: 39708000 18.7953 18.2313 69.7126 18.2313 22.7221 49.6973 69.7126 49.6973 12.8354 GPRESSAVG: 39708000 19.5931 15.946 69.9115 19.6228 20.6304 48.5518 67.6305 51.6019 12.9031 TIMING: 39708000 CPU: 9425.37, 0.00929341/step Wall: 9425.37, 0.00929341/step, 26.5688 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39708000 1831.7231 10447.3880 6888.3607 77.4709 -81333.2949 547.1887 0.0000 0.0000 24356.7082 -37184.4552 309.5282 -61541.1634 -37016.9081 308.8050 138.0374 150.8817 350867.3626 18.1176 17.7089 LDB: ============= START OF LOAD BALANCING ============== 9428.76 LDB: ============== END OF LOAD BALANCING =============== 9428.76 LDB: =============== DONE WITH MIGRATION ================ 9428.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9429.13 LDB: Largest compute 1184 load 0.042097 is 12.8% of average load 0.328939 LDB: Average compute 0.011240 is 3.4% of average load 0.328939 LDB: TIME 9429.14 LOAD: AVG 0.328939 MAX 0.353817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9429.14 LOAD: AVG 0.328939 MAX 0.353817 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9429.14 LOAD: AVG 0.328939 MAX 0.346647 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9429.14 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9429.15 PRESSURE: 39708500 -456.12 -17.108 -137.676 -17.108 -188.838 -12.7712 -137.676 -12.7712 -363.647 GPRESSURE: 39708500 -362.115 -55.1959 5.89065 -144.135 -226.04 39.155 -14.9099 167.976 -356.631 PRESSAVG: 39708500 -1.44182 50.6774 -11.2625 50.6774 17.2257 1.82843 -11.2625 1.82843 21.9812 GPRESSAVG: 39708500 -2.4744 50.505 -12.4166 48.7047 16.4322 2.37645 -11.19 1.1086 21.4085 TIMING: 39708500 CPU: 9430.03, 0.00931732/step Wall: 9430.03, 0.00931732/step, 26.6359 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39708500 1903.7831 10387.5943 6863.0218 85.9713 -81206.8619 522.9763 0.0000 0.0000 24233.4795 -37210.0355 307.9622 -61443.5149 -37043.7382 309.5493 -336.2018 -314.9288 351172.7393 12.5884 11.7888 PRESSURE: 39709000 -332.428 -89.1873 157.391 -89.1873 -257.919 15.3181 157.391 15.3181 9.97386 GPRESSURE: 39709000 -239.044 -87.6028 177.78 77.2441 -360.571 72.7824 127.153 39.1265 109.558 PRESSAVG: 39709000 60.1461 39.7576 60.6528 39.7576 -73.5501 6.35132 60.6528 6.35132 -8.36386 GPRESSAVG: 39709000 57.7774 39.7156 59.3796 40.7729 -73.4112 6.81461 61.5611 5.70311 -7.58982 TIMING: 39709000 CPU: 9434.71, 0.00936061/step Wall: 9434.71, 0.00936061/step, 26.7583 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39709000 1925.4670 10315.1741 6919.4321 94.9448 -81517.1102 642.2207 0.0000 0.0000 24637.4493 -36982.4222 313.0959 -61619.8715 -36800.8454 309.3637 -193.4578 -163.3521 348927.5716 -7.2559 -7.7412 PRESSURE: 39709500 214.784 -240.508 273.054 -240.508 424.238 -125.574 273.054 -125.574 -152.829 GPRESSURE: 39709500 153.515 -265.076 389.184 -58.5611 527.699 -201.451 235.588 -142.722 -157.573 PRESSAVG: 39709500 74.4645 -1.77225 -32.2386 -1.77225 -72.8954 5.05703 -32.2386 5.05703 2.49528 GPRESSAVG: 39709500 74.4561 -3.21109 -31.0643 -1.55223 -72.4163 5.40777 -29.8245 6.70243 3.0464 TIMING: 39709500 CPU: 9439.36, 0.00929558/step Wall: 9439.36, 0.00929558/step, 26.5712 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39709500 1936.9818 10438.0054 6910.0556 81.4476 -81715.2589 820.4719 0.0000 0.0000 24514.9693 -37013.3273 311.5394 -61528.2966 -36834.7051 311.1507 162.0642 174.5470 348042.5529 1.3548 1.6954 LDB: ============= START OF LOAD BALANCING ============== 9443.68 LDB: ============== END OF LOAD BALANCING =============== 9443.68 LDB: =============== DONE WITH MIGRATION ================ 9443.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9444.06 LDB: Largest compute 3084 load 0.041863 is 12.8% of average load 0.327908 LDB: Average compute 0.011239 is 3.4% of average load 0.327908 LDB: TIME 9444.06 LOAD: AVG 0.327908 MAX 0.358129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9444.06 LOAD: AVG 0.327908 MAX 0.358129 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9444.06 LOAD: AVG 0.327908 MAX 0.345729 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9444.07 LDB: =============== DONE WITH MIGRATION ================ 9444.07 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39710000 WRITING COORDINATES TO RESTART FILE AT STEP 39710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39710000 -281.683 172.838 40.9031 172.838 -216.33 6.34304 40.9031 6.34304 267.505 GPRESSURE: 39710000 -289.317 180.651 15.8351 279.941 -120.832 -174.447 48.6809 181.82 186.004 PRESSAVG: 39710000 69.5517 -42.5924 26.8111 -42.5924 -59.6003 -16.1818 26.8111 -16.1818 33.9028 GPRESSAVG: 39710000 68.797 -44.1267 27.4656 -41.2653 -59.7674 -17.8739 26.3836 -13.6404 33.2071 TIMING: 39710000 CPU: 9444.05, 0.00938356/step Wall: 9444.05, 0.00938356/step, 26.8213 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39710000 1866.0941 10456.3449 6926.0554 84.5874 -81284.1122 480.7763 0.0000 0.0000 24570.6292 -36899.6249 312.2468 -61470.2541 -36718.0424 310.7561 -76.8359 -74.7150 350998.2143 14.6181 14.0789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39710000 PRESSURE: 39710500 172.173 51.3708 -187.53 51.3708 -126.848 173.519 -187.53 173.519 -282.925 GPRESSURE: 39710500 248.204 51.0774 -128.282 257.671 -157.872 325.333 -257.114 190.785 -307.53 PRESSAVG: 39710500 13.6142 0.913574 -10.2085 0.913574 -25.6413 -14.0021 -10.2085 -14.0021 1.90364 GPRESSAVG: 39710500 11.89 0.849612 -11.5832 -0.67927 -25.8535 -12.4792 -8.90623 -14.4527 3.92666 TIMING: 39710500 CPU: 9448.72, 0.00932676/step Wall: 9448.72, 0.00932676/step, 26.6577 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39710500 1923.7462 10384.9099 6892.0506 92.8018 -81224.3219 565.6474 0.0000 0.0000 24466.2726 -36898.8933 310.9206 -61365.1659 -36724.9734 311.0072 -79.2000 -72.3992 350732.8050 -3.3745 -3.3456 PRESSURE: 39711000 -134.176 -28.2641 -179.362 -28.2641 -33.0863 289.457 -179.362 289.457 -233.346 GPRESSURE: 39711000 -119.416 -34.0631 -88.539 76.2297 26.0027 228.347 -128.603 219.975 -293.349 PRESSAVG: 39711000 13.0327 -24.284 45.4015 -24.284 1.00132 13.0342 45.4015 13.0342 21.8518 GPRESSAVG: 39711000 13.2544 -25.8301 45.9438 -23.4696 -0.595792 13.4969 45.2857 13.5832 21.2655 TIMING: 39711000 CPU: 9453.37, 0.00930771/step Wall: 9453.37, 0.00930771/step, 26.602 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39711000 1882.8476 10470.3099 6905.6667 91.4794 -81330.8123 546.5274 0.0000 0.0000 24423.1735 -37010.8078 310.3729 -61433.9814 -36826.3191 310.8691 -133.5360 -128.9207 350361.2182 11.9619 11.3080 LDB: ============= START OF LOAD BALANCING ============== 9458.61 LDB: ============== END OF LOAD BALANCING =============== 9458.61 LDB: =============== DONE WITH MIGRATION ================ 9458.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9458.98 LDB: Largest compute 3083 load 0.043334 is 13.1% of average load 0.329873 LDB: Average compute 0.011251 is 3.4% of average load 0.329873 LDB: TIME 9458.99 LOAD: AVG 0.329873 MAX 0.356792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9458.99 LOAD: AVG 0.329873 MAX 0.356792 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9458.99 LOAD: AVG 0.329873 MAX 0.347627 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9458.99 LDB: =============== DONE WITH MIGRATION ================ 9459 Info: useSync: 1 useProxySync: 0 PRESSURE: 39711500 54.4935 -44.7219 170.506 -44.7219 -57.5149 -9.44493 170.506 -9.44493 297.788 GPRESSURE: 39711500 152.506 -55.6251 267.443 -18.8197 -9.24371 -41.5491 104.198 167.246 241.397 PRESSAVG: 39711500 16.0745 -1.77959 50.6542 -1.77959 -51.9845 31.6777 50.6542 31.6777 6.53049 GPRESSAVG: 39711500 16.8284 -2.86648 48.4545 0.567916 -52.5114 31.4336 47.5741 31.497 4.82999 TIMING: 39711500 CPU: 9458.02, 0.00929549/step Wall: 9458.02, 0.0092955/step, 26.5658 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39711500 1875.4706 10475.6926 6855.0416 91.4011 -81340.8734 645.1305 0.0000 0.0000 24457.9132 -36940.2238 310.8143 -61398.1370 -36766.0748 310.2155 98.2555 128.2197 350401.6666 -9.7932 -10.2843 PRESSURE: 39712000 -241.047 74.7678 -50.3356 74.7678 -48.1339 -226.951 -50.3356 -226.951 386.027 GPRESSURE: 39712000 -208.346 64.4489 -121.064 178.656 85.0693 -186.133 74.0643 -131.015 287.43 PRESSAVG: 39712000 -3.27487 -18.9322 64.4524 -18.9322 -14.6452 11.6558 64.4524 11.6558 -25.9851 GPRESSAVG: 39712000 -2.54571 -19.9274 64.3087 -20.8819 -14.9721 12.146 64.1368 13.3503 -24.4084 TIMING: 39712000 CPU: 9462.67, 0.00931227/step Wall: 9462.67, 0.00931227/step, 26.6124 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39712000 1835.9080 10262.9284 6923.8170 86.9263 -81282.5397 638.3898 0.0000 0.0000 24696.1896 -36838.3805 313.8424 -61534.5701 -36658.5668 310.8278 32.2823 54.7176 350583.5434 -14.6350 -13.9754 PRESSURE: 39712500 460.25 -323.062 182.868 -323.062 239.555 -235.716 182.868 -235.716 -224.861 GPRESSURE: 39712500 421.829 -284.68 105.631 -170.179 351.722 -288.315 286.543 -200.29 -209.812 PRESSAVG: 39712500 84.9738 -46.9972 -0.758452 -46.9972 -26.3243 -50.1442 -0.758452 -50.1442 33.0888 GPRESSAVG: 39712500 85.4475 -49.7243 -2.07931 -45.6581 -27.9645 -50.5478 -2.53456 -53.6623 32.4181 TIMING: 39712500 CPU: 9467.33, 0.00931311/step Wall: 9467.33, 0.0093131/step, 26.6135 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39712500 1921.0296 10452.7905 6893.1392 86.2044 -81720.4558 790.5158 0.0000 0.0000 24553.5973 -37023.1791 312.0303 -61576.7764 -36843.4954 310.7736 158.3147 187.9131 350807.1712 30.5794 29.9671 LDB: ============= START OF LOAD BALANCING ============== 9473.52 LDB: ============== END OF LOAD BALANCING =============== 9473.52 LDB: =============== DONE WITH MIGRATION ================ 9473.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9473.89 LDB: Largest compute 1140 load 0.041411 is 12.6% of average load 0.327854 LDB: Average compute 0.011206 is 3.4% of average load 0.327854 LDB: TIME 9473.89 LOAD: AVG 0.327854 MAX 0.357571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9473.9 LOAD: AVG 0.327854 MAX 0.357571 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9473.9 LOAD: AVG 0.327854 MAX 0.345534 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9473.9 LDB: =============== DONE WITH MIGRATION ================ 9473.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39713000 33.8262 226.74 272.139 226.74 -301.808 76.5019 272.139 76.5019 -261.239 GPRESSURE: 39713000 -27.917 139.954 301.555 180.417 -177.895 136.307 267.757 47.0329 -305.834 PRESSAVG: 39713000 -32.4456 3.5099 46.5546 3.5099 9.6534 26.4136 46.5546 26.4136 0.195785 GPRESSAVG: 39713000 -32.901 5.07218 46.9926 -0.204166 11.0456 26.3534 45.1966 24.7418 -0.622696 TIMING: 39713000 CPU: 9472, 0.00933144/step Wall: 9472, 0.00933144/step, 26.6646 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39713000 1928.9845 10325.7220 6916.1319 80.3495 -81316.6674 640.2342 0.0000 0.0000 24323.7916 -37101.4536 309.1099 -61425.2452 -36920.3991 310.3744 -176.4071 -170.5486 351421.9191 -7.5321 -7.4927 PRESSURE: 39713500 -488.397 -125.597 -119.714 -125.597 188.71 142.438 -119.714 142.438 -391.905 GPRESSURE: 39713500 -396.648 -162.774 -106.871 -314.109 131.217 145.394 25.3956 66.8872 -347.894 PRESSAVG: 39713500 31.6568 -44.3538 5.09203 -44.3538 1.54716 -35.3416 5.09203 -35.3416 -30.9654 GPRESSAVG: 39713500 30.5238 -44.7943 3.42159 -44.1208 -0.223022 -36.2829 7.79086 -35.4286 -29.9375 TIMING: 39713500 CPU: 9476.6, 0.00920388/step Wall: 9476.6, 0.00920388/step, 26.2988 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39713500 1953.1246 10448.2242 6955.5220 91.5863 -81351.5635 592.8062 0.0000 0.0000 24315.4596 -36994.8405 309.0040 -61310.3001 -36818.2212 310.1696 -230.5309 -204.4418 350208.2409 0.7462 0.1211 PRESSURE: 39714000 191.525 -24.5844 171.95 -24.5844 -831.964 -168.113 171.95 -168.113 345.524 GPRESSURE: 39714000 138.045 175.609 223.651 -306.784 -653.845 -122.929 83.5434 -322.669 257.673 PRESSAVG: 39714000 -42.139 -38.4209 25.1747 -38.4209 -45.9633 -59.9122 25.1747 -59.9122 7.02823 GPRESSAVG: 39714000 -40.3765 -39.5299 24.6893 -37.7321 -45.7803 -59.3423 24.6943 -60.6133 7.36954 TIMING: 39714000 CPU: 9481.21, 0.00922026/step Wall: 9481.21, 0.00922026/step, 26.3443 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39714000 1954.6450 10494.9968 6841.3733 99.4442 -81268.1614 519.3509 0.0000 0.0000 24319.5829 -37038.7684 309.0564 -61358.3513 -36864.9407 309.9781 -98.3050 -86.0422 350500.0334 -27.0247 -26.2624 PRESSURE: 39714500 -225.481 -65.3763 4.58466 -65.3763 196.052 136.39 4.58466 136.39 -206.929 GPRESSURE: 39714500 -137.678 -25.0811 51.8882 -98.8405 12.5773 -25.9448 36.625 301.232 -125.161 PRESSAVG: 39714500 33.5289 16.8212 19.9842 16.8212 -11.8766 32.9478 19.9842 32.9478 6.06155 GPRESSAVG: 39714500 35.0423 16.0807 18.9588 16.852 -12.3795 33.7844 21.3412 35.0777 5.26178 TIMING: 39714500 CPU: 9485.86, 0.00931197/step Wall: 9485.86, 0.00931197/step, 26.6051 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39714500 1934.8383 10422.2042 6968.3214 88.2357 -81471.5270 692.3949 0.0000 0.0000 24297.9800 -37067.5526 308.7819 -61365.5326 -36889.3314 309.5634 -78.7859 -83.4205 349353.6455 9.2379 9.3082 LDB: ============= START OF LOAD BALANCING ============== 9488.33 LDB: ============== END OF LOAD BALANCING =============== 9488.33 LDB: =============== DONE WITH MIGRATION ================ 9488.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9488.7 LDB: Largest compute 898 load 0.041190 is 12.5% of average load 0.328936 LDB: Average compute 0.011272 is 3.4% of average load 0.328936 LDB: TIME 9488.7 LOAD: AVG 0.328936 MAX 0.351393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9488.7 LOAD: AVG 0.328936 MAX 0.351393 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9488.7 LOAD: AVG 0.328936 MAX 0.346735 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9488.71 LDB: =============== DONE WITH MIGRATION ================ 9488.71 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39715000 WRITING COORDINATES TO RESTART FILE AT STEP 39715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39715000 346.585 -387.64 123.982 -387.64 -4.39568 -269.373 123.982 -269.373 -716.129 GPRESSURE: 39715000 323.838 -243.979 -92.0688 -239.496 52.5049 -231.53 33.4852 -159.86 -684.256 PRESSAVG: 39715000 33.9118 27.5024 51.8142 27.5024 21.1327 -85.4415 51.8142 -85.4415 -16.2857 GPRESSAVG: 39715000 33.3856 30.1861 50.8899 29.9597 24.7721 -87.2941 53.0739 -86.4134 -15.5392 TIMING: 39715000 CPU: 9490.51, 0.00929776/step Wall: 9490.51, 0.00929776/step, 26.5632 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39715000 1908.2391 10305.6794 6894.6857 87.3095 -81434.2364 665.3447 0.0000 0.0000 24563.0885 -37009.8894 312.1509 -61572.9779 -36833.4307 310.0105 -124.6466 -102.6377 349312.2719 12.9196 14.2062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39715000 PRESSURE: 39715500 161.769 -574.706 35.3746 -574.706 394.63 179.041 35.3746 179.041 558.118 GPRESSURE: 39715500 80.8837 -493.648 104.93 -393.962 307.283 210.201 -10.5146 269.688 697.678 PRESSAVG: 39715500 -25.3639 20.6947 -20.8766 20.6947 30.5157 -76.8783 -20.8766 -76.8783 -8.24234 GPRESSAVG: 39715500 -25.3316 19.5888 -20.3096 17.8377 30.4521 -77.3527 -22.1372 -75.6914 -5.88396 TIMING: 39715500 CPU: 9495.16, 0.00929723/step Wall: 9495.16, 0.00929723/step, 26.5604 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39715500 1872.5671 10518.4220 6939.1907 77.8479 -81350.5976 535.1075 0.0000 0.0000 24375.3392 -37032.1231 309.7650 -61407.4623 -36863.0874 310.3364 371.5057 361.9482 349816.9111 -1.0302 -0.2545 PRESSURE: 39716000 -137.867 -150.085 19.7146 -150.085 -301.327 -214.894 19.7146 -214.894 -978.101 GPRESSURE: 39716000 -158.41 -273.132 151.86 -83.9204 -138.138 -242.621 39.3768 -264.571 -939.75 PRESSAVG: 39716000 77.0264 -4.62545 -70.1167 -4.62545 -23.2639 -28.7055 -70.1167 -28.7055 -1.57531 GPRESSAVG: 39716000 77.6865 -5.50369 -71.4455 -3.66406 -22.1685 -28.4008 -68.9195 -31.0728 -0.953716 TIMING: 39716000 CPU: 9499.79, 0.00926235/step Wall: 9499.79, 0.00926235/step, 26.4595 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39716000 1968.4049 10321.0772 6957.1036 84.3360 -81392.4026 510.0234 0.0000 0.0000 24552.2539 -36999.2035 312.0132 -61551.4574 -36813.0183 310.6670 -472.4317 -412.0992 349665.2835 17.3957 18.1881 LDB: ============= START OF LOAD BALANCING ============== 9503.18 LDB: ============== END OF LOAD BALANCING =============== 9503.18 LDB: =============== DONE WITH MIGRATION ================ 9503.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9503.55 LDB: Largest compute 898 load 0.040874 is 12.4% of average load 0.329860 LDB: Average compute 0.011259 is 3.4% of average load 0.329860 LDB: TIME 9503.55 LOAD: AVG 0.32986 MAX 0.357981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9503.56 LOAD: AVG 0.32986 MAX 0.357981 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9503.56 LOAD: AVG 0.32986 MAX 0.347528 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9503.56 LDB: =============== DONE WITH MIGRATION ================ 9503.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 39716500 47.2634 32.2778 -179.726 32.2778 -128.836 -139.077 -179.726 -139.077 192.647 GPRESSURE: 39716500 24.9924 5.79071 -106.855 -45.1913 26.1125 -219.863 -157.904 -141.929 94.1613 PRESSAVG: 39716500 59.517 8.52673 -42.0869 8.52673 -44.5841 -4.42448 -42.0869 -4.42448 10.3601 GPRESSAVG: 39716500 57.723 8.87607 -42.3614 8.50505 -44.1719 -7.3154 -40.2204 -2.1975 11.7862 TIMING: 39716500 CPU: 9504.44, 0.00929007/step Wall: 9504.44, 0.00929007/step, 26.5373 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39716500 1905.5503 10397.0998 6894.2561 87.3064 -81482.2365 643.6349 0.0000 0.0000 24499.1536 -37055.2355 311.3384 -61554.3890 -36876.3674 309.1237 37.0248 48.4221 350939.5775 8.4310 8.4458 PRESSURE: 39717000 10.0503 -114.89 -254.69 -114.89 251.741 -199.904 -254.69 -199.904 117.064 GPRESSURE: 39717000 -34.0163 -220.16 -235.401 -52.1823 267.495 -206.012 -240.598 -126.551 214.048 PRESSAVG: 39717000 -42.3865 -56.74 -60.2856 -56.74 4.45377 -37.3311 -60.2856 -37.3311 9.35406 GPRESSAVG: 39717000 -41.6582 -57.261 -59.9645 -56.0025 2.97111 -34.7556 -61.3423 -38.5264 9.22719 TIMING: 39717000 CPU: 9509.08, 0.0092847/step Wall: 9509.08, 0.0092847/step, 26.5207 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39717000 1880.4515 10477.5581 6921.3081 88.9818 -81658.3141 782.6291 0.0000 0.0000 24376.5750 -37130.8106 309.7807 -61507.3856 -36946.5721 309.2121 126.2849 149.1755 350577.1616 -9.5262 -9.8200 PRESSURE: 39717500 -335.603 -122.85 -245.155 -122.85 356.441 263.373 -245.155 263.373 84.6384 GPRESSURE: 39717500 -178.034 -168.746 -218.022 4.21472 160.009 411.627 -6.85882 211.447 150.419 PRESSAVG: 39717500 15.7309 -60.4336 8.76603 -60.4336 55.9221 0.0922103 8.76603 0.0922103 5.93856 GPRESSAVG: 39717500 16.9786 -60.9722 9.78265 -59.9956 55.8461 1.36273 8.73316 -0.836547 6.09296 TIMING: 39717500 CPU: 9513.77, 0.00936884/step Wall: 9513.77, 0.00936884/step, 26.7598 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39717500 1843.9192 10414.5569 6916.8264 96.4642 -81349.1324 525.9095 0.0000 0.0000 24299.0229 -37252.4332 308.7951 -61551.4561 -37069.7043 309.3524 35.1587 44.1312 349851.4674 25.8639 26.3059 LDB: ============= START OF LOAD BALANCING ============== 9518.1 LDB: ============== END OF LOAD BALANCING =============== 9518.1 LDB: =============== DONE WITH MIGRATION ================ 9518.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9518.48 LDB: Largest compute 3319 load 0.041210 is 12.5% of average load 0.328405 LDB: Average compute 0.011247 is 3.4% of average load 0.328405 LDB: TIME 9518.48 LOAD: AVG 0.328405 MAX 0.357166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9518.48 LOAD: AVG 0.328405 MAX 0.357166 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9518.49 LOAD: AVG 0.328405 MAX 0.346091 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9518.49 LDB: =============== DONE WITH MIGRATION ================ 9518.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39718000 21.075 323.483 -268.011 323.483 9.77072 14.347 -268.011 14.347 124.452 GPRESSURE: 39718000 62.942 186.653 -175.903 173.52 78.5375 133.473 -190.382 -132.931 84.8059 PRESSAVG: 39718000 82.0305 -32.1575 -58.6589 -32.1575 -1.2678 -19.4205 -58.6589 -19.4205 -19.2608 GPRESSAVG: 39718000 82.526 -33.4934 -58.1713 -32.7995 -1.06148 -18.2316 -57.4819 -20.1966 -19.7609 TIMING: 39718000 CPU: 9518.43, 0.00933551/step Wall: 9518.43, 0.00933551/step, 26.6633 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39718000 1944.3822 10446.1343 6901.5716 85.3802 -81728.1381 932.9206 0.0000 0.0000 24396.5499 -37021.1992 310.0345 -61417.7492 -36855.8989 309.2559 51.7658 75.4285 350702.6631 20.5006 20.5679 PRESSURE: 39718500 12.0972 76.3511 -183.395 76.3511 -357.423 73.0024 -183.395 73.0024 -71.9986 GPRESSURE: 39718500 -258.179 -31.1939 -115.876 46.7976 -228.504 -35.3822 -100.142 6.33326 133.846 PRESSAVG: 39718500 30.1554 6.48981 -53.4965 6.48981 -25.3152 -33.1982 -53.4965 -33.1982 -12.2205 GPRESSAVG: 39718500 32.9935 7.03028 -53.6836 5.72136 -26.0522 -32.5678 -53.2515 -32.7809 -12.6316 TIMING: 39718500 CPU: 9523.08, 0.00928897/step Wall: 9523.08, 0.00928897/step, 26.529 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39718500 1891.4775 10360.2233 6935.8609 85.1707 -81341.3803 611.0025 0.0000 0.0000 24405.4070 -37052.2383 310.1471 -61457.6453 -36872.9863 309.2167 -139.1080 -117.6124 350848.5482 -2.4601 -1.8967 PRESSURE: 39719000 372.072 -112.916 -6.87352 -112.916 43.2946 -10.9645 -6.87352 -10.9645 117.306 GPRESSURE: 39719000 496.845 -170.536 -99.8679 -92.6836 -85.5062 11.1669 14.347 -197.702 166.911 PRESSAVG: 39719000 -9.37324 -23.3409 5.58324 -23.3409 21.526 38.9108 5.58324 38.9108 13.1801 GPRESSAVG: 39719000 -8.70869 -22.7688 6.89123 -21.9404 22.1993 39.9107 5.98821 40.1165 11.7588 TIMING: 39719000 CPU: 9527.7, 0.00925326/step Wall: 9527.7, 0.00925326/step, 26.4258 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39719000 1958.1823 10338.5856 6905.7908 86.2445 -81577.7182 825.7326 0.0000 0.0000 24474.7910 -36988.3914 311.0288 -61463.1824 -36810.5546 310.6827 177.5577 192.7499 350456.2469 8.4443 8.4165 LDB: ============= START OF LOAD BALANCING ============== 9532.96 LDB: ============== END OF LOAD BALANCING =============== 9532.96 LDB: =============== DONE WITH MIGRATION ================ 9532.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9533.33 LDB: Largest compute 898 load 0.041696 is 12.7% of average load 0.328842 LDB: Average compute 0.011221 is 3.4% of average load 0.328842 LDB: TIME 9533.33 LOAD: AVG 0.328842 MAX 0.360841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9533.34 LOAD: AVG 0.328842 MAX 0.360841 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9533.34 LOAD: AVG 0.328842 MAX 0.346712 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9533.34 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9533.34 PRESSURE: 39719500 -30.8098 -172.345 -67.0001 -172.345 362.553 278.59 -67.0001 278.59 782.341 GPRESSURE: 39719500 22.1385 -26.5212 -120.815 -245.078 520.707 265.018 -22.1797 162.321 655.707 PRESSAVG: 39719500 -45.4908 0.769633 13.7511 0.769633 28.4276 35.2639 13.7511 35.2639 -2.35528 GPRESSAVG: 39719500 -45.393 -0.182895 13.8281 1.15554 27.2996 36.2469 13.6532 35.4262 -2.21354 TIMING: 39719500 CPU: 9532.36, 0.00931407/step Wall: 9532.36, 0.00931407/step, 26.5981 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39719500 1873.9413 10469.7051 6949.7462 88.1023 -81365.0056 613.8952 0.0000 0.0000 24434.7270 -36934.8884 310.5197 -61369.6154 -36755.9848 309.9556 371.3614 399.5177 351164.5345 -6.4728 -6.7690 WRITING COORDINATES TO DCD FILE AT STEP 39720000 WRITING COORDINATES TO RESTART FILE AT STEP 39720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39720000 360.945 -91.8074 163.822 -91.8074 -508.643 303.918 163.822 303.918 -127.894 GPRESSURE: 39720000 276.145 -223.015 253.609 127.251 -456.746 234.936 130.509 285.354 -24.7712 PRESSAVG: 39720000 -6.24058 2.39267 11.616 2.39267 -8.52471 5.12839 11.616 5.12839 5.15323 GPRESSAVG: 39720000 -6.52717 1.84188 11.8798 2.03474 -8.85216 6.19852 10.4096 4.93368 5.72971 TIMING: 39720000 CPU: 9537, 0.0092704/step Wall: 9537, 0.0092704/step, 26.4721 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39720000 1874.4781 10554.9843 7017.2010 93.5377 -81287.5569 542.4051 0.0000 0.0000 24550.8923 -36654.0584 311.9959 -61204.9507 -36471.8327 311.5673 -91.8637 -68.4575 349775.1730 -3.2040 -3.2165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39720000 PRESSURE: 39720500 -819.553 42.943 -176.919 42.943 -226.763 208.854 -176.919 208.854 -954.099 GPRESSURE: 39720500 -906.53 -153.626 -138.833 97.7517 -225.316 63.0558 -129.355 204.358 -808.324 PRESSAVG: 39720500 45.6187 -32.2446 20.1354 -32.2446 0.268284 -27.7713 20.1354 -27.7713 4.32287 GPRESSAVG: 39720500 44.7628 -31.3775 20.8799 -29.8432 1.23987 -28.937 19.9819 -27.3098 4.84881 TIMING: 39720500 CPU: 9541.65, 0.00931179/step Wall: 9541.65, 0.00931179/step, 26.589 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39720500 1923.8700 10454.6018 6876.1634 83.2478 -81342.0270 561.6884 0.0000 0.0000 24598.5610 -36843.8945 312.6017 -61442.4555 -36662.5674 310.9417 -666.8049 -646.7233 350929.5823 16.7366 16.9505 LDB: ============= START OF LOAD BALANCING ============== 9547.82 LDB: ============== END OF LOAD BALANCING =============== 9547.82 LDB: =============== DONE WITH MIGRATION ================ 9547.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9548.2 LDB: Largest compute 166 load 0.041701 is 12.6% of average load 0.329735 LDB: Average compute 0.011234 is 3.4% of average load 0.329735 LDB: TIME 9548.21 LOAD: AVG 0.329735 MAX 0.358479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9548.21 LOAD: AVG 0.329735 MAX 0.358479 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9548.21 LOAD: AVG 0.329735 MAX 0.347299 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9548.21 LDB: =============== DONE WITH MIGRATION ================ 9548.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 39721000 122.64 -23.8175 -111.085 -23.8175 -262.528 -223.995 -111.085 -223.995 -282.989 GPRESSURE: 39721000 120.918 -86.1804 -89.5299 -216.449 -190.311 -101.701 -112.24 -159.725 -268.264 PRESSAVG: 39721000 -20.0099 -3.71713 -25.3281 -3.71713 -49.15 20.0137 -25.3281 20.0137 8.4293 GPRESSAVG: 39721000 -20.2974 -3.89814 -25.504 -5.2746 -48.0122 19.8154 -25.9431 20.6899 7.6421 TIMING: 39721000 CPU: 9546.32, 0.00932648/step Wall: 9546.32, 0.00932648/step, 26.6297 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39721000 1864.8723 10460.0957 6915.4284 95.8373 -81158.8889 496.4753 0.0000 0.0000 24184.9322 -37141.2478 307.3453 -61326.1799 -36965.2008 309.1615 -140.9591 -112.5524 350720.0187 -20.2435 -20.2225 PRESSURE: 39721500 819.112 135.11 -155.02 135.11 163.694 85.2396 -155.02 85.2396 120.425 GPRESSURE: 39721500 882.146 185.971 -163.329 -11.018 232.478 -10.4977 15.8664 12.2783 75.6452 PRESSAVG: 39721500 56.8472 -22.2137 -17.8842 -22.2137 -50.1932 28.5837 -17.8842 28.5837 -4.03042 GPRESSAVG: 39721500 56.8536 -21.7471 -18.1243 -19.0513 -50.423 28.9454 -18.9474 29.9029 -3.98606 TIMING: 39721500 CPU: 9550.97, 0.00930147/step Wall: 9550.97, 0.00930147/step, 26.557 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39721500 1869.0373 10473.6026 6970.7347 88.9958 -81542.2684 873.6435 0.0000 0.0000 24145.0848 -37121.1697 306.8389 -61266.2545 -36947.9597 308.9052 367.7436 396.7565 348544.5020 0.8745 0.8149 PRESSURE: 39722000 -55.7407 169.304 -375.63 169.304 349.525 -153.258 -375.63 -153.258 51.7031 GPRESSURE: 39722000 84.5778 46.2954 -286.701 253.596 268.515 -52.7442 -279.515 -46.2402 19.3457 PRESSAVG: 39722000 44.5219 17.1325 18.7578 17.1325 -13.7853 39.828 18.7578 39.828 14.4493 GPRESSAVG: 39722000 44.6824 15.6979 19.5227 17.961 -14.6282 40.4179 19.2841 40.6589 15.2407 TIMING: 39722000 CPU: 9555.6, 0.00927264/step Wall: 9555.6, 0.00927264/step, 26.4734 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39722000 1890.6254 10583.9314 6941.3887 79.2158 -81544.6223 689.5381 0.0000 0.0000 24488.9409 -36870.9821 311.2086 -61359.9229 -36681.3804 310.7337 115.1626 124.1460 350069.5807 15.0620 15.0983 PRESSURE: 39722500 -384.7 130.091 -10.2948 130.091 -366.73 215.823 -10.2948 215.823 -1014.09 GPRESSURE: 39722500 -418.576 285.905 -14.0526 3.99385 -408.46 68.2475 137.422 284.8 -884.309 PRESSAVG: 39722500 -45.5799 6.36507 -37.1356 6.36507 37.3277 -1.73223 -37.1356 -1.73223 -3.25096 GPRESSAVG: 39722500 -46.1559 6.4939 -37.7606 6.1608 38.0281 -2.42917 -34.8537 -2.16652 -4.30481 TIMING: 39722500 CPU: 9560.23, 0.00924954/step Wall: 9560.23, 0.00924954/step, 26.4062 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39722500 1894.1848 10427.3078 6910.9473 89.6032 -81154.5097 373.3140 0.0000 0.0000 24390.2777 -37068.8748 309.9548 -61459.1525 -36882.7328 310.5806 -588.5051 -570.4483 352152.4413 -3.8344 -4.1442 LDB: ============= START OF LOAD BALANCING ============== 9562.69 LDB: ============== END OF LOAD BALANCING =============== 9562.69 LDB: =============== DONE WITH MIGRATION ================ 9562.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9563.06 LDB: Largest compute 3083 load 0.041129 is 12.5% of average load 0.329693 LDB: Average compute 0.011238 is 3.4% of average load 0.329693 LDB: TIME 9563.07 LOAD: AVG 0.329693 MAX 0.363754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9563.07 LOAD: AVG 0.329693 MAX 0.363754 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9563.07 LOAD: AVG 0.329693 MAX 0.347609 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9563.07 LDB: =============== DONE WITH MIGRATION ================ 9563.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 39723000 330.82 345.692 -201.567 345.692 -91.6066 54.0162 -201.567 54.0162 -437.771 GPRESSURE: 39723000 440.664 325.602 -95.8827 370.18 -222.778 35.7454 -249.454 180.729 -352.803 PRESSAVG: 39723000 -16.438 -48.3319 7.03966 -48.3319 33.9688 29.8681 7.03966 29.8681 -23.8009 GPRESSAVG: 39723000 -15.6973 -48.335 8.53208 -48.8826 35.3069 29.0423 4.75833 30.579 -21.841 TIMING: 39723000 CPU: 9564.89, 0.00931567/step Wall: 9564.89, 0.00931567/step, 26.5936 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39723000 1947.0070 10338.1749 6916.5240 92.4403 -81338.3736 550.3089 0.0000 0.0000 24199.0964 -37294.8221 307.5253 -61493.9185 -37118.6072 308.6470 -66.1859 -44.9724 350044.4469 -2.0901 -0.7438 PRESSURE: 39723500 -55.5943 -221.732 -31.8946 -221.732 -353.847 -70.1697 -31.8946 -70.1697 137.511 GPRESSURE: 39723500 -69.2388 -24.8137 122.403 -307.839 -160.533 -5.76606 84.9392 -8.99368 35.2111 PRESSAVG: 39723500 35.1968 -4.75499 -26.3172 -4.75499 -20.8043 0.171008 -26.3172 0.171008 18.5974 GPRESSAVG: 39723500 35.242 -3.36217 -27.2638 -4.26958 -21.6938 -0.923971 -24.1585 -0.717304 16.9878 TIMING: 39723500 CPU: 9569.51, 0.00924805/step Wall: 9569.51, 0.00924805/step, 26.3993 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39723500 1954.4711 10552.3600 6923.4337 87.7458 -81700.7407 715.0727 0.0000 0.0000 24291.2573 -37176.4000 308.6965 -61467.6573 -37003.4893 309.4628 -90.6437 -64.8536 351150.4257 10.9966 10.1787 PRESSURE: 39724000 64.5397 88.4511 85.0996 88.4511 -172.453 -19.4615 85.0996 -19.4615 373.161 GPRESSURE: 39724000 102.183 50.4643 24.3295 116.233 -74.7302 6.37971 -10.1613 5.72461 352.719 PRESSAVG: 39724000 34.2816 -28.1673 -17.5699 -28.1673 -22.8777 -12.1167 -17.5699 -12.1167 -14.8993 GPRESSAVG: 39724000 34.7811 -29.2253 -19.0744 -29.5184 -23.7379 -12.0678 -16.5463 -13.8046 -15.8565 TIMING: 39724000 CPU: 9574.15, 0.00928219/step Wall: 9574.15, 0.00928219/step, 26.4955 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39724000 1902.4157 10328.4947 6916.8366 82.9509 -81487.0980 707.0447 0.0000 0.0000 24194.4332 -37354.9222 307.4660 -61549.3554 -37183.1616 308.8929 88.4159 126.7241 350094.4066 -1.1651 -1.6044 LDB: ============= START OF LOAD BALANCING ============== 9577.54 LDB: ============== END OF LOAD BALANCING =============== 9577.54 LDB: =============== DONE WITH MIGRATION ================ 9577.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9577.91 LDB: Largest compute 656 load 0.038723 is 11.8% of average load 0.328741 LDB: Average compute 0.011257 is 3.4% of average load 0.328741 LDB: TIME 9577.91 LOAD: AVG 0.328741 MAX 0.360003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9577.92 LOAD: AVG 0.328741 MAX 0.360003 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9577.92 LOAD: AVG 0.328741 MAX 0.345922 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9577.92 LDB: =============== DONE WITH MIGRATION ================ 9577.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 39724500 29.2532 -64.0931 49.4283 -64.0931 423.247 50.87 49.4283 50.87 370.011 GPRESSURE: 39724500 223.292 -51.0222 146.734 -135.593 346.643 5.34544 -26.6779 418.207 277.53 PRESSAVG: 39724500 -9.78291 -69.6599 -3.55359 -69.6599 15.1751 38.9424 -3.55359 38.9424 -1.88124 GPRESSAVG: 39724500 -8.95085 -68.8418 -4.54199 -70.8178 13.9968 36.9953 -4.94107 40.6449 -2.0622 TIMING: 39724500 CPU: 9578.81, 0.00932301/step Wall: 9578.81, 0.00932301/step, 26.6107 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39724500 1856.5976 10497.6056 6892.3946 88.9987 -81487.6899 577.1772 0.0000 0.0000 24329.4410 -37245.4752 309.1817 -61574.9162 -37067.7239 309.4645 274.1704 282.4882 349389.1997 1.1703 0.9946 WRITING COORDINATES TO DCD FILE AT STEP 39725000 WRITING COORDINATES TO RESTART FILE AT STEP 39725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39725000 48.1481 -226.737 -69.7896 -226.737 255.619 88.4132 -69.7896 88.4132 -98.5746 GPRESSURE: 39725000 -75.4146 9.84561 -37.6151 -309.736 414.179 -9.32071 -233.181 113.451 -108.436 PRESSAVG: 39725000 15.005 -104.729 30.4137 -104.729 -6.03835 -40.5863 30.4137 -40.5863 13.0758 GPRESSAVG: 39725000 14.771 -105.298 30.146 -104.63 -7.55217 -39.6099 29.2585 -42.5786 13.1199 TIMING: 39725000 CPU: 9583.47, 0.00931031/step Wall: 9583.47, 0.00931031/step, 26.5732 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39725000 1836.8380 10405.1432 6951.5170 85.4289 -81364.3196 514.7238 0.0000 0.0000 24373.4376 -37197.2310 309.7408 -61570.6686 -37017.8970 309.2440 68.3974 76.7760 349795.8047 7.3475 6.7796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39725000 PRESSURE: 39725500 -43.4989 35.8966 150.025 35.8966 -168.126 -431.872 150.025 -431.872 -260.98 GPRESSURE: 39725500 7.17058 52.684 94.9474 122.706 -217.382 -344.153 225.448 -214.772 -204.652 PRESSAVG: 39725500 5.60714 1.6927 -63.9771 1.6927 -0.176002 -23.6545 -63.9771 -23.6545 -11.8176 GPRESSAVG: 39725500 4.5512 0.865723 -64.842 3.23163 0.887669 -24.115 -64.2248 -23.7518 -10.4439 TIMING: 39725500 CPU: 9588.13, 0.00933023/step Wall: 9588.13, 0.00933023/step, 26.6287 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39725500 1885.5142 10472.4949 6962.0008 92.2609 -81291.2251 543.7128 0.0000 0.0000 24249.4664 -37085.7751 308.1654 -61335.2415 -36911.1335 308.8879 -157.5350 -138.2878 352001.2611 -2.1288 -1.6684 LDB: ============= START OF LOAD BALANCING ============== 9592.47 LDB: ============== END OF LOAD BALANCING =============== 9592.47 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9592.47 LDB: ============= START OF LOAD BALANCING ============== 9592.84 LDB: Largest compute 3020 load 0.042084 is 12.8% of average load 0.328642 LDB: Average compute 0.011233 is 3.4% of average load 0.328642 LDB: TIME 9592.84 LOAD: AVG 0.328642 MAX 0.355823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9592.85 LOAD: AVG 0.328642 MAX 0.355823 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9592.85 LOAD: AVG 0.328642 MAX 0.346255 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9592.85 LDB: =============== DONE WITH MIGRATION ================ 9592.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 39726000 -118.659 -58.2467 -285.867 -58.2467 -112.353 -418.46 -285.867 -418.46 -267.901 GPRESSURE: 39726000 -68.5791 -148.02 -388.616 -38.2589 -141.065 -463.097 -326.202 -410.384 -238.713 PRESSAVG: 39726000 24.7915 -60.6911 3.67844 -60.6911 17.0471 -47.3813 3.67844 -47.3813 9.28584 GPRESSAVG: 39726000 25.4732 -62.6628 6.66863 -61.7849 15.9534 -48.0122 3.24268 -46.4001 9.49844 TIMING: 39726000 CPU: 9592.79, 0.00931907/step Wall: 9592.79, 0.00931908/step, 26.5956 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39726000 1892.3687 10499.0931 6945.0499 96.0557 -81292.0728 466.5702 0.0000 0.0000 24304.8264 -37088.1088 308.8689 -61392.9353 -36914.3944 309.3810 -166.3043 -149.4526 350104.8135 17.0415 16.9750 PRESSURE: 39726500 -59.0724 -279.321 130.177 -279.321 -617.351 129.19 130.177 129.19 252.927 GPRESSURE: 39726500 -113.469 -278.785 23.881 -438.112 -478.347 54.0649 259.04 275.493 250.456 PRESSAVG: 39726500 48.6212 26.421 -21.9453 26.421 -41.1788 -67.5457 -21.9453 -67.5457 -4.4194 GPRESSAVG: 39726500 48.238 27.4243 -22.4467 26.6877 -39.5074 -67.493 -21.5924 -68.0914 -3.92985 TIMING: 39726500 CPU: 9597.4, 0.00922105/step Wall: 9597.4, 0.00922105/step, 26.3146 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39726500 1911.9197 10372.5280 6914.7193 113.0124 -81300.9060 643.5722 0.0000 0.0000 24293.8095 -37051.3449 308.7289 -61345.1544 -36875.9017 309.8070 -141.1654 -113.7867 351018.8028 1.0077 1.6003 PRESSURE: 39727000 946.632 294.103 88.7277 294.103 -336.889 -237.109 88.7277 -237.109 77.4496 GPRESSURE: 39727000 888.681 323.437 16.2611 205.846 -272.773 -300.055 -52.379 -226.53 147.807 PRESSAVG: 39727000 69.5521 -51.4208 -52.5609 -51.4208 -69.5458 -79.9849 -52.5609 -79.9849 -7.48998 GPRESSAVG: 39727000 70.0719 -51.7909 -50.7693 -52.2141 -71.2399 -79.1824 -52.7865 -81.3104 -8.15464 TIMING: 39727000 CPU: 9601.99, 0.00918451/step Wall: 9601.99, 0.00918452/step, 26.209 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39727000 1938.6819 10483.3764 6925.3022 99.1282 -81615.3179 742.9531 0.0000 0.0000 24337.9821 -37087.8940 309.2902 -61425.8761 -36907.5728 310.0416 229.0641 254.5715 349879.9957 -2.4946 -3.1076 LDB: ============= START OF LOAD BALANCING ============== 9607.23 LDB: ============== END OF LOAD BALANCING =============== 9607.23 LDB: =============== DONE WITH MIGRATION ================ 9607.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9607.6 LDB: Largest compute 1884 load 0.042052 is 12.8% of average load 0.329415 LDB: Average compute 0.011228 is 3.4% of average load 0.329415 LDB: TIME 9607.61 LOAD: AVG 0.329415 MAX 0.36024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9607.61 LOAD: AVG 0.329415 MAX 0.36024 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9607.61 LOAD: AVG 0.329415 MAX 0.347288 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9607.61 LDB: =============== DONE WITH MIGRATION ================ 9607.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 39727500 -131.661 -79.6525 -289.668 -79.6525 -347.201 -109.609 -289.668 -109.609 -343.423 GPRESSURE: 39727500 -248.707 58.5758 -108.811 -137.619 -133.361 -92.0321 -286.162 -38.0255 -366.366 PRESSAVG: 39727500 41.005 -49.6124 -79.1667 -49.6124 -70.9592 -30.3896 -79.1667 -30.3896 3.73456 GPRESSAVG: 39727500 41.3351 -50.025 -77.9322 -49.5446 -71.7673 -31.082 -77.7008 -30.5731 3.3551 TIMING: 39727500 CPU: 9606.64, 0.00928796/step Wall: 9606.64, 0.00928796/step, 26.5029 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39727500 1970.5310 10477.7708 6888.9293 93.3244 -81377.1218 604.6590 0.0000 0.0000 24505.7785 -36836.1289 311.4226 -61341.9074 -36653.4171 310.7543 -274.0950 -249.4780 350199.6597 -8.7399 -9.0257 PRESSURE: 39728000 -542.639 334.92 -27.4808 334.92 -107.231 4.1311 -27.4808 4.1311 -139.241 GPRESSURE: 39728000 -449.072 244.993 -32.0095 235.945 -117.755 186.102 314.945 -43.8796 -234.895 PRESSAVG: 39728000 99.2891 -6.51092 32.3209 -6.51092 -49.6886 -25.9081 32.3209 -25.9081 -0.162649 GPRESSAVG: 39728000 97.8617 -5.6164 31.4013 -6.04756 -51.5232 -25.5239 34.6856 -27.0703 1.32576 TIMING: 39728000 CPU: 9611.27, 0.00926514/step Wall: 9611.27, 0.00926514/step, 26.4365 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39728000 1916.5071 10582.9217 6918.4654 83.4683 -81429.3491 699.4507 0.0000 0.0000 24521.2370 -36707.2990 311.6191 -61228.5360 -36521.1234 311.4215 -263.0369 -267.2410 351972.3938 16.4793 15.8881 PRESSURE: 39728500 -497.36 -403.371 -237.725 -403.371 168.401 -505.263 -237.725 -505.263 -418.588 GPRESSURE: 39728500 -437.84 -320.522 -299.572 -380.308 79.2241 -611.803 -60.028 -386.843 -347.941 PRESSAVG: 39728500 -0.576788 -10.2117 -10.7577 -10.2117 0.616503 -62.172 -10.7577 -62.172 -26.6437 GPRESSAVG: 39728500 -0.0804009 -9.72495 -12.2422 -8.34705 1.60427 -63.8238 -10.2938 -63.2442 -26.8257 TIMING: 39728500 CPU: 9615.92, 0.009297/step Wall: 9615.92, 0.009297/step, 26.5262 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39728500 1947.9395 10454.2936 6939.4023 89.1475 -81446.4105 558.8466 0.0000 0.0000 24531.7868 -36924.9943 311.7531 -61456.7810 -36750.3490 311.3229 -249.1823 -235.5191 350854.2122 -8.8680 -8.4339 LDB: ============= START OF LOAD BALANCING ============== 9622.11 LDB: ============== END OF LOAD BALANCING =============== 9622.11 LDB: =============== DONE WITH MIGRATION ================ 9622.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9622.49 LDB: Largest compute 1884 load 0.043083 is 13.1% of average load 0.330046 LDB: Average compute 0.011267 is 3.4% of average load 0.330046 LDB: TIME 9622.49 LOAD: AVG 0.330046 MAX 0.362727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9622.49 LOAD: AVG 0.330046 MAX 0.362727 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9622.5 LOAD: AVG 0.330046 MAX 0.347961 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9622.5 LDB: =============== DONE WITH MIGRATION ================ 9622.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39729000 -269.974 -122.816 -241.508 -122.816 104.939 213.632 -241.508 213.632 353.525 GPRESSURE: 39729000 -207.569 -51.118 -158.142 -242.377 129.849 156.944 -241.777 192.139 285.449 PRESSAVG: 39729000 2.94627 18.4403 14.0593 18.4403 43.3591 23.8322 14.0593 23.8322 24.9257 GPRESSAVG: 39729000 4.95959 18.4406 14.0663 18.4527 43.618 23.0207 12.3845 27.5321 25.9785 TIMING: 39729000 CPU: 9620.6, 0.00937109/step Wall: 9620.6, 0.00937109/step, 26.7362 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39729000 1914.7792 10555.1553 6901.1496 94.1800 -81524.9701 606.7646 0.0000 0.0000 24297.6685 -37155.2728 308.7779 -61452.9413 -36979.9010 310.3004 62.8299 69.2431 350290.3178 23.7437 24.8520 PRESSURE: 39729500 266.595 236.666 342.313 236.666 -104.805 -288.936 342.313 -288.936 -556.396 GPRESSURE: 39729500 156.137 41.1977 431.162 141.978 -156.225 -266.163 242.254 -163.85 -343.374 PRESSAVG: 39729500 21.9989 -19.7703 -37.8708 -19.7703 4.82189 -13.9624 -37.8708 -13.9624 -0.697423 GPRESSAVG: 39729500 20.1473 -18.3668 -39.1367 -18.7993 4.30035 -13.4408 -35.9368 -13.1202 -2.03533 TIMING: 39729500 CPU: 9625.26, 0.00931405/step Wall: 9625.26, 0.00931404/step, 26.5722 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39729500 1970.0999 10594.3108 6974.0377 95.6727 -81598.9191 550.7362 0.0000 0.0000 24450.5729 -36963.4889 310.7211 -61414.0618 -36788.1189 310.3196 -131.5351 -114.4875 350135.5060 8.7078 7.4708 WRITING COORDINATES TO DCD FILE AT STEP 39730000 WRITING COORDINATES TO RESTART FILE AT STEP 39730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39730000 123.105 434.837 257.617 434.837 649.947 -132.633 257.617 -132.633 -13.3248 GPRESSURE: 39730000 438.585 183.614 201.242 226.752 383.465 79.6693 481.743 -46.5986 -67.5492 PRESSAVG: 39730000 5.85911 -30.2104 6.9297 -30.2104 4.76819 -5.42624 6.9297 -5.42624 7.43784 GPRESSAVG: 39730000 7.65819 -31.0813 6.78787 -30.7212 2.71554 -5.05541 7.09219 -4.05813 6.1965 TIMING: 39730000 CPU: 9629.93, 0.00934252/step Wall: 9629.93, 0.00934252/step, 26.6521 hours remaining, 3823.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39730000 1901.6667 10536.1693 6949.7119 94.5631 -81243.2643 595.8164 0.0000 0.0000 24381.7248 -36783.6121 309.8461 -61165.3369 -36603.5489 310.4814 253.2421 251.5004 349495.9248 6.0217 5.5234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39730000 PRESSURE: 39730500 300.633 40.714 -184.361 40.714 345.738 62.8407 -184.361 62.8407 263.913 GPRESSURE: 39730500 336.413 -33.5357 -41.6465 -59.6455 333.746 57.0116 -176.106 218.087 282.916 PRESSAVG: 39730500 14.3946 -53.1789 -49.052 -53.1789 11.4957 5.55796 -49.052 5.55796 3.26438 GPRESSAVG: 39730500 13.0823 -56.2955 -47.9297 -52.3291 12.3838 5.92424 -50.4906 3.74496 5.08458 TIMING: 39730500 CPU: 9634.58, 0.00928967/step Wall: 9634.58, 0.00928967/step, 26.5001 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39730500 1890.7621 10314.2108 6989.9477 84.2689 -81504.0612 719.3999 0.0000 0.0000 24371.0872 -37134.3847 309.7109 -61505.4719 -36956.3597 311.5525 303.4282 317.6917 349928.4386 9.7182 10.1835 LDB: ============= START OF LOAD BALANCING ============== 9637.04 LDB: ============== END OF LOAD BALANCING =============== 9637.04 LDB: =============== DONE WITH MIGRATION ================ 9637.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9637.41 LDB: Largest compute 898 load 0.042210 is 12.8% of average load 0.329165 LDB: Average compute 0.011250 is 3.4% of average load 0.329165 LDB: TIME 9637.42 LOAD: AVG 0.329165 MAX 0.359279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9637.42 LOAD: AVG 0.329165 MAX 0.359279 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9637.42 LOAD: AVG 0.329165 MAX 0.346605 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9637.42 LDB: =============== DONE WITH MIGRATION ================ 9637.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 39731000 324.466 174.757 83.3012 174.757 -415.279 48.9689 83.3012 48.9689 -285.968 GPRESSURE: 39731000 271.773 239.239 153.954 204.699 -286.538 147.477 -47.779 -103.025 -281.531 PRESSAVG: 39731000 3.25061 -25.7073 -72.317 -25.7073 30.2746 53.9216 -72.317 53.9216 -1.21641 GPRESSAVG: 39731000 4.19802 -26.2481 -70.9327 -26.0172 29.4964 54.0092 -72.309 56.7643 -0.718279 TIMING: 39731000 CPU: 9639.24, 0.00932113/step Wall: 9639.24, 0.00932113/step, 26.5885 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39731000 1916.3286 10521.5747 6959.3880 89.3614 -81009.4842 267.4176 0.0000 0.0000 24462.2964 -36793.1175 310.8700 -61255.4139 -36620.5505 310.3215 -125.5939 -98.7654 351407.5770 10.7696 10.9921 PRESSURE: 39731500 122.167 -276.219 88.1587 -276.219 -258.319 175.547 88.1587 175.547 463.587 GPRESSURE: 39731500 -5.07526 -244.359 150.339 -235.703 -136.556 200.264 -34.6833 118.967 519.898 PRESSAVG: 39731500 16.0359 -46.2138 -58.0241 -46.2138 -15.0283 43.1003 -58.0241 43.1003 0.733459 GPRESSAVG: 39731500 15.7774 -47.7717 -55.9906 -43.6211 -13.974 41.9957 -58.1644 44.0895 -0.479608 TIMING: 39731500 CPU: 9643.9, 0.00932458/step Wall: 9643.9, 0.00932458/step, 26.5971 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39731500 1946.4924 10539.8173 6905.7220 81.0494 -81429.5141 780.8352 0.0000 0.0000 24255.7226 -36919.8751 308.2449 -61175.5977 -36739.0216 311.4375 109.1449 126.0888 351047.7157 0.5804 0.4413 PRESSURE: 39732000 249.55 12.4386 -165.839 12.4386 222.893 146.653 -165.839 146.653 -870.922 GPRESSURE: 39732000 239.593 -158.717 -153.43 -2.00731 141.315 348.616 68.0481 17.9005 -779.529 PRESSAVG: 39732000 22.4811 -40.3933 7.9909 -40.3933 3.67071 -21.0957 7.9909 -21.0957 -0.510975 GPRESSAVG: 39732000 22.6157 -40.0354 8.664 -39.4793 4.27618 -21.0203 7.57597 -21.4338 -2.3987 TIMING: 39732000 CPU: 9648.56, 0.00931435/step Wall: 9648.56, 0.00931435/step, 26.5666 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39732000 1973.4074 10390.3830 6910.1631 80.8087 -81209.8635 607.6519 0.0000 0.0000 24359.5930 -36887.8564 309.5649 -61247.4493 -36709.1079 310.8389 -132.8263 -132.8738 349854.2146 8.5469 8.1644 LDB: ============= START OF LOAD BALANCING ============== 9651.96 LDB: ============== END OF LOAD BALANCING =============== 9651.96 LDB: =============== DONE WITH MIGRATION ================ 9651.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9652.33 LDB: Largest compute 1884 load 0.041681 is 12.6% of average load 0.329919 LDB: Average compute 0.011258 is 3.4% of average load 0.329919 LDB: TIME 9652.33 LOAD: AVG 0.329919 MAX 0.369309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9652.34 LOAD: AVG 0.329919 MAX 0.369309 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9652.34 LOAD: AVG 0.329919 MAX 0.347739 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9652.34 LDB: =============== DONE WITH MIGRATION ================ 9652.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39732500 -529.86 -63.2006 -39.8014 -63.2006 -900.752 1.31232 -39.8014 1.31232 -395.136 GPRESSURE: 39732500 -569.91 44.1931 107.004 -279.028 -649.514 6.12895 -21.1608 29.4332 -521.62 PRESSAVG: 39732500 -28.2786 -64.4588 -8.78549 -64.4588 87.4705 -23.1158 -8.78549 -23.1158 5.60756 GPRESSAVG: 39732500 -27.4058 -63.2305 -9.80834 -63.7624 88.1642 -22.9081 -7.88296 -21.1668 4.09479 TIMING: 39732500 CPU: 9653.21, 0.00930866/step Wall: 9653.21, 0.00930866/step, 26.5491 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39732500 1909.5139 10348.9329 6889.8749 85.0162 -81140.3640 417.5457 0.0000 0.0000 24389.2911 -37100.1892 309.9423 -61489.4804 -36917.4318 310.2699 -608.5828 -580.3483 350972.4255 21.5998 21.6177 PRESSURE: 39733000 -224.581 -171.329 -3.52435 -171.329 349.513 44.2396 -3.52435 44.2396 510.734 GPRESSURE: 39733000 -140.603 -27.7065 28.0042 -148.118 372.055 -25.8169 -137.602 -150.263 514.932 PRESSAVG: 39733000 35.6953 -10.3233 -47.8162 -10.3233 33.8067 -10.8498 -47.8162 -10.8498 27.033 GPRESSAVG: 39733000 35.7282 -10.9752 -45.3807 -10.641 32.4574 -9.05027 -48.1269 -12.3553 28.7163 TIMING: 39733000 CPU: 9657.86, 0.00930369/step Wall: 9657.86, 0.00930369/step, 26.5336 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39733000 1903.8701 10473.8349 6917.5892 87.3008 -81677.5012 759.4195 0.0000 0.0000 24252.0326 -37283.4541 308.1980 -61535.4867 -37104.8418 308.7852 211.8888 248.7946 349407.3283 32.1783 32.3006 PRESSURE: 39733500 284.664 203.303 73.8513 203.303 -54.8355 299.609 73.8513 299.609 439.87 GPRESSURE: 39733500 318.397 76.1635 111.831 75.3963 -10.9313 342.855 33.8446 81.6922 410.432 PRESSAVG: 39733500 38.3964 0.541778 -18.5392 0.541778 -87.3196 16.3733 -18.5392 16.3733 -9.21045 GPRESSAVG: 39733500 37.9007 1.42133 -19.2286 1.71794 -86.1874 14.5688 -18.2864 15.6915 -8.77803 TIMING: 39733500 CPU: 9662.53, 0.00932284/step Wall: 9662.53, 0.00932284/step, 26.5869 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39733500 1895.9824 10369.9189 6945.5819 99.0221 -81490.5020 798.3358 0.0000 0.0000 24494.1710 -36887.4898 311.2751 -61381.6608 -36697.9632 310.6657 223.2327 239.2993 350542.0865 -19.3779 -19.0216 LDB: ============= START OF LOAD BALANCING ============== 9666.86 LDB: ============== END OF LOAD BALANCING =============== 9666.86 LDB: =============== DONE WITH MIGRATION ================ 9666.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9667.24 LDB: Largest compute 1766 load 0.041543 is 12.7% of average load 0.328378 LDB: Average compute 0.011236 is 3.4% of average load 0.328378 LDB: TIME 9667.24 LOAD: AVG 0.328378 MAX 0.353253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.39 MB LDB: TIME 9667.24 LOAD: AVG 0.328378 MAX 0.353253 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: TIME 9667.25 LOAD: AVG 0.328378 MAX 0.346028 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3823.39 MB LDB: ============== END OF LOAD BALANCING =============== 9667.25 LDB: =============== DONE WITH MIGRATION ================ 9667.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 39734000 -444.228 255.603 -4.76703 255.603 91.35 267.323 -4.76703 267.323 -789.432 GPRESSURE: 39734000 -364.413 150.453 -28.9452 192.134 -54.2253 211.208 121.21 325.91 -664.845 PRESSAVG: 39734000 -34.0474 -31.9727 -19.0152 -31.9727 62.3067 7.29999 -19.0152 7.29999 17.1793 GPRESSAVG: 39734000 -34.9916 -31.2397 -20.291 -32.2836 62.1864 9.28053 -18.9199 7.97371 16.4415 TIMING: 39734000 CPU: 9667.2, 0.00935146/step Wall: 9667.2, 0.00935146/step, 26.6672 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39734000 1920.2544 10499.9524 6919.0759 88.5096 -81444.8286 591.3054 0.0000 0.0000 24447.8981 -36977.8328 310.6871 -61425.7309 -36804.1359 311.0294 -380.7700 -361.1611 350991.8764 15.1462 14.5454 PRESSURE: 39734500 -277.36 56.7635 -4.11521 56.7635 72.4094 -73.2935 -4.11521 -73.2935 825.226 GPRESSURE: 39734500 -78.947 130.13 -9.42735 51.2771 24.2809 -133.675 105.204 -6.63848 715.087 PRESSAVG: 39734500 27.3984 -7.98887 -3.02443 -7.98887 25.2734 0.448266 -3.02443 0.448266 -13.1351 GPRESSAVG: 39734500 26.6347 -7.22184 -2.49467 -6.71267 24.4776 1.64221 -4.19151 2.15087 -11.7143 TIMING: 39734500 CPU: 9671.84, 0.00927113/step Wall: 9671.84, 0.00927113/step, 26.4369 hours remaining, 3823.394531 MB of memory in use. ENERGY: 39734500 1912.8071 10507.0406 6893.0099 91.9311 -81530.0138 731.0368 0.0000 0.0000 24387.6871 -37006.5011 309.9219 -61394.1883 -36830.5766 310.9410 206.7583 220.1403 350849.2929 13.1789 13.1326 WRITING COORDINATES TO DCD FILE AT STEP 39735000 WRITING COORDINATES TO RESTART FILE AT STEP 39735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39735000 -402.208 79.2518 33.8287 79.2518 -296.084 -225.592 33.8287 -225.592 87.8207 GPRESSURE: 39735000 -400.111 -61.0687 -94.4842 71.9749 -174.257 -229.005 150.77 -376.771 33.0538 PRESSAVG: 39735000 -97.8712 -69.6366 48.9486 -69.6366 83.1529 16.6225 48.9486 16.6225 -7.69485 GPRESSAVG: 39735000 -97.6932 -70.9795 48.8582 -68.9166 86.2732 18.3067 48.982 17.464 -10.4505 TIMING: 39735000 CPU: 9676.52, 0.00936137/step Wall: 9676.52, 0.00936137/step, 26.6929 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39735000 1921.8457 10548.1401 6898.4659 96.9168 -81423.1391 477.0937 0.0000 0.0000 24465.4123 -37015.2647 310.9096 -61480.6770 -36841.1804 310.9598 -203.4905 -180.4383 349497.9868 -7.4710 -7.2901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39735000 LDB: ============= START OF LOAD BALANCING ============== 9681.85 LDB: ============== END OF LOAD BALANCING =============== 9681.85 LDB: =============== DONE WITH MIGRATION ================ 9681.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9682.22 LDB: Largest compute 166 load 0.042714 is 13.0% of average load 0.328948 LDB: Average compute 0.011206 is 3.4% of average load 0.328948 LDB: TIME 9682.22 LOAD: AVG 0.328948 MAX 0.353645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9682.23 LOAD: AVG 0.328948 MAX 0.353645 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9682.23 LOAD: AVG 0.328948 MAX 0.346674 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9682.23 LDB: =============== DONE WITH MIGRATION ================ 9682.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 39735500 649.704 357.282 97.3766 357.282 -61.0873 136.747 97.3766 136.747 61.4868 GPRESSURE: 39735500 610.09 255.567 37.4936 148.498 -42.0477 132.49 51.2817 -61.2044 113.613 PRESSAVG: 39735500 -30.1693 13.3212 69.6517 13.3212 30.9023 -58.0176 69.6517 -58.0176 14.2275 GPRESSAVG: 39735500 -30.9442 15.8887 71.3517 11.6833 29.685 -59.9844 68.5755 -57.3266 15.2713 TIMING: 39735500 CPU: 9681.26, 0.00948327/step Wall: 9681.26, 0.00948327/step, 27.0392 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39735500 1897.7273 10506.8248 6909.5196 98.6233 -81348.3981 699.2668 0.0000 0.0000 24335.9644 -36900.4718 309.2646 -61236.4363 -36725.8331 310.9901 216.7013 227.2182 349940.6588 4.9869 4.6707 PRESSURE: 39736000 42.0189 1.14475 206.034 1.14475 90.5483 -190.817 206.034 -190.817 -86.8685 GPRESSURE: 39736000 92.6641 2.127 176.517 -148.864 -125.039 -250.637 295.408 -286.098 112.41 PRESSAVG: 39736000 -3.38463 63.4211 28.9503 63.4211 -7.81664 -25.2823 28.9503 -25.2823 25.4857 GPRESSAVG: 39736000 -2.9546 61.8904 30.2645 65.1015 -8.42073 -25.053 29.2085 -24.4838 24.6025 TIMING: 39736000 CPU: 9685.9, 0.00927154/step Wall: 9685.9, 0.00927154/step, 26.4342 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39736000 1909.5391 10396.6631 6911.8339 100.2827 -81267.4558 743.8298 0.0000 0.0000 24483.4265 -36721.8807 311.1386 -61205.3071 -36542.8351 312.0140 15.2329 26.6782 351386.8498 4.7615 4.4090 PRESSURE: 39736500 -239.965 -161.706 298.891 -161.706 166.337 378.972 298.891 378.972 -49.5923 GPRESSURE: 39736500 -208.901 -138.228 107.52 -87.9921 238.486 290.926 350.456 424.124 -15.6727 PRESSAVG: 39736500 1.20525 -57.9143 77.7212 -57.9143 7.72638 -22.7699 77.7212 -22.7699 33.2643 GPRESSAVG: 39736500 0.601883 -57.3158 77.2219 -57.4453 7.00894 -23.686 76.7698 -23.9215 33.2282 TIMING: 39736500 CPU: 9690.53, 0.00926387/step Wall: 9690.53, 0.00926387/step, 26.411 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39736500 1923.1146 10431.3840 6981.5688 84.0079 -81519.6126 697.4434 0.0000 0.0000 24590.6843 -36811.4096 312.5016 -61402.0939 -36624.9871 311.9183 -41.0736 4.6375 350179.3041 14.0653 13.6130 LDB: ============= START OF LOAD BALANCING ============== 9696.71 LDB: ============== END OF LOAD BALANCING =============== 9696.71 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9696.72 LDB: ============= START OF LOAD BALANCING ============== 9697.08 LDB: Largest compute 3083 load 0.042886 is 13.0% of average load 0.328838 LDB: Average compute 0.011216 is 3.4% of average load 0.328838 LDB: TIME 9697.09 LOAD: AVG 0.328838 MAX 0.352537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9697.09 LOAD: AVG 0.328838 MAX 0.352537 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9697.09 LOAD: AVG 0.328838 MAX 0.346286 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9697.09 LDB: =============== DONE WITH MIGRATION ================ 9697.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39737000 -282.668 -163.615 119.548 -163.615 -490.541 -148.324 119.548 -148.324 -31.2301 GPRESSURE: 39737000 -296.712 -144.442 -35.9886 -274.206 -508.916 -116.252 75.4656 -220.42 26.895 PRESSAVG: 39737000 4.67381 41.3874 19.5001 41.3874 -22.6206 2.10322 19.5001 2.10322 9.81425 GPRESSAVG: 39737000 4.22198 40.5761 19.8864 40.3699 -21.3738 2.09763 20.4497 3.47418 8.002 TIMING: 39737000 CPU: 9695.19, 0.00932352/step Wall: 9695.19, 0.00932352/step, 26.5798 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39737000 1932.8843 10320.1594 6866.7146 84.4345 -80653.4450 348.4956 0.0000 0.0000 24408.0241 -36692.7325 310.1803 -61100.7567 -36512.2636 311.1501 -268.1462 -259.5778 352375.8903 -2.7108 -3.0499 PRESSURE: 39737500 -307.382 264.119 -398.115 264.119 -622.934 -55.0054 -398.115 -55.0054 -6.62648 GPRESSURE: 39737500 -324.889 57.7225 -393.004 199.796 -574.397 -120.234 -375.534 -9.7478 18.4983 PRESSAVG: 39737500 -38.6387 -11.0259 19.4522 -11.0259 74.6908 -18.06 19.4522 -18.06 10.0623 GPRESSAVG: 39737500 -38.2231 -11.2566 21.1235 -10.3582 73.2031 -17.6662 18.1137 -18.6192 9.22431 TIMING: 39737500 CPU: 9699.81, 0.00923796/step Wall: 9699.81, 0.00923796/step, 26.3346 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39737500 1927.2319 10506.5440 6915.2497 83.0373 -80887.3876 360.5095 0.0000 0.0000 24467.1626 -36627.6526 310.9319 -61094.8153 -36447.7799 311.4727 -312.3142 -293.5960 350976.3556 15.3715 14.7348 PRESSURE: 39738000 372.742 -125.324 -264.251 -125.324 80.0312 478.193 -264.251 478.193 -16.2346 GPRESSURE: 39738000 371.35 -246.567 -259.364 -128.595 135.016 447.224 -310.328 415.795 -26.5491 PRESSAVG: 39738000 -5.48959 -42.9623 -28.6717 -42.9623 35.9277 21.1576 -28.6717 21.1576 13.5678 GPRESSAVG: 39738000 -7.23146 -43.5511 -28.2338 -43.0163 37.6061 20.284 -29.3741 20.0031 15.2233 TIMING: 39738000 CPU: 9704.42, 0.00923376/step Wall: 9704.42, 0.00923376/step, 26.3214 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39738000 1911.5880 10435.7201 6951.5963 85.1817 -81463.0099 425.2800 0.0000 0.0000 24641.9672 -37011.6766 313.1533 -61653.6437 -36840.2253 310.9111 145.5127 159.9391 350672.1399 14.6686 15.1993 PRESSURE: 39738500 215.912 -72.5065 -108.34 -72.5065 196.527 129.024 -108.34 129.024 332.903 GPRESSURE: 39738500 315.088 -172.63 -188.446 -169.544 208.061 98.4861 -86.0245 87.6366 291.714 PRESSAVG: 39738500 17.0301 -26.0275 -31.2435 -26.0275 8.05537 -44.1827 -31.2435 -44.1827 26.3361 GPRESSAVG: 39738500 19.1176 -25.9572 -32.863 -27.2488 8.87747 -43.6446 -27.9623 -44.5401 25.6513 TIMING: 39738500 CPU: 9709.06, 0.00926714/step Wall: 9709.06, 0.00926714/step, 26.4152 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39738500 1862.8942 10473.0035 6967.8504 88.6262 -81584.7184 637.0045 0.0000 0.0000 24484.7653 -37070.5742 311.1556 -61555.3395 -36892.0821 311.1002 248.4473 271.6209 349224.8944 17.1405 17.8821 LDB: ============= START OF LOAD BALANCING ============== 9711.52 LDB: ============== END OF LOAD BALANCING =============== 9711.52 LDB: =============== DONE WITH MIGRATION ================ 9711.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9711.9 LDB: Largest compute 1074 load 0.042167 is 12.8% of average load 0.329277 LDB: Average compute 0.011281 is 3.4% of average load 0.329277 LDB: TIME 9711.9 LOAD: AVG 0.329277 MAX 0.362158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9711.9 LOAD: AVG 0.329277 MAX 0.362158 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9711.91 LOAD: AVG 0.329277 MAX 0.347164 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9711.91 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9711.91 PRESSURE: 39739000 579.083 -385.725 177.855 -385.725 -624.501 171.519 177.855 171.519 194.87 GPRESSURE: 39739000 402.515 -374.112 52.3012 -383.404 -477.001 283.776 241.416 15.8667 272.913 PRESSAVG: 39739000 -61.2111 25.8211 -26.2408 25.8211 15.7727 -31.8375 -26.2408 -31.8375 -4.74792 GPRESSAVG: 39739000 -60.8475 25.8804 -26.7832 27.3756 16.7898 -32.6698 -26.5449 -31.3902 -5.72039 TIMING: 39739000 CPU: 9713.73, 0.00933888/step Wall: 9713.73, 0.00933888/step, 26.6184 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39739000 1891.5268 10553.2048 6920.8778 85.8515 -81536.8962 631.5022 0.0000 0.0000 24347.8781 -37106.0550 309.4160 -61453.9331 -36931.4151 310.0285 49.8174 66.1422 350488.8315 -16.7288 -16.5927 PRESSURE: 39739500 -593.343 -41.0093 385.707 -41.0093 -476.101 -48.9355 385.707 -48.9355 -282.488 GPRESSURE: 39739500 -418.099 -98.1483 303.15 -33.6576 -478.054 -25.2035 371.162 164.098 -358.71 PRESSAVG: 39739500 -38.6567 -22.8943 13.7619 -22.8943 59.2487 36.4591 13.7619 36.4591 23.4427 GPRESSAVG: 39739500 -38.2112 -23.8259 13.0245 -22.2607 60.9352 35.4284 13.2819 35.0306 24.6225 TIMING: 39739500 CPU: 9718.39, 0.00932832/step Wall: 9718.39, 0.00932831/step, 26.587 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39739500 1959.1980 10467.1822 6916.2172 81.8565 -81514.2704 547.9770 0.0000 0.0000 24538.8044 -37003.0351 311.8423 -61541.8395 -36824.6070 309.9087 -450.6440 -418.2873 351489.1646 14.6782 15.7821 WRITING COORDINATES TO DCD FILE AT STEP 39740000 WRITING COORDINATES TO RESTART FILE AT STEP 39740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39740000 -528.77 -191.792 222.991 -191.792 -260.087 -234.9 222.991 -234.9 -594.806 GPRESSURE: 39740000 -523.986 -283.043 299.297 -208.025 -153.615 -117.288 15.6863 -146.176 -628.91 PRESSAVG: 39740000 13.3357 -31.6022 38.0029 -31.6022 1.58448 -23.8391 38.0029 -23.8391 21.0181 GPRESSAVG: 39740000 15.3477 -31.0086 38.6575 -30.0175 1.5246 -21.5361 39.9032 -23.3047 20.0171 TIMING: 39740000 CPU: 9723.07, 0.00935361/step Wall: 9723.07, 0.00935361/step, 26.6578 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39740000 1911.9831 10467.3619 6869.3957 108.6155 -81595.7187 531.3734 0.0000 0.0000 24600.8286 -37106.1606 312.6305 -61706.9891 -36922.3153 310.6530 -461.2210 -435.5037 349889.4354 11.9794 12.2965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39740000 LDB: ============= START OF LOAD BALANCING ============== 9726.47 LDB: ============== END OF LOAD BALANCING =============== 9726.47 LDB: =============== DONE WITH MIGRATION ================ 9726.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9726.84 LDB: Largest compute 3381 load 0.040650 is 12.3% of average load 0.329192 LDB: Average compute 0.011243 is 3.4% of average load 0.329192 LDB: TIME 9726.85 LOAD: AVG 0.329192 MAX 0.35763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9726.85 LOAD: AVG 0.329192 MAX 0.35763 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9726.85 LOAD: AVG 0.329192 MAX 0.346795 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9726.85 LDB: =============== DONE WITH MIGRATION ================ 9726.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 39740500 -845.286 -160.637 -204.153 -160.637 -829.366 -266.481 -204.153 -266.481 -540.062 GPRESSURE: 39740500 -904.886 -147.331 23.7548 -69.7475 -768.321 -132.709 15.8808 -310.951 -463.66 PRESSAVG: 39740500 -73.1886 -67.7261 44.6089 -67.7261 -1.14288 -94.1847 44.6089 -94.1847 6.55351 GPRESSAVG: 39740500 -73.2274 -66.9837 45.065 -66.6585 -0.656634 -94.7596 44.7013 -94.6385 6.98689 TIMING: 39740500 CPU: 9727.74, 0.009335/step Wall: 9727.74, 0.009335/step, 26.6035 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39740500 1868.6677 10514.2221 6909.9997 102.8929 -81211.9206 325.5185 0.0000 0.0000 24577.4069 -36913.2127 312.3329 -61490.6197 -36737.2244 311.2539 -738.2382 -712.2889 350648.7812 -22.5927 -22.2990 PRESSURE: 39741000 -535.749 -161.868 -328.459 -161.868 -338.202 -33.9223 -328.459 -33.9223 -677.555 GPRESSURE: 39741000 -518.44 -0.521828 -120.944 -47.2698 -329.799 11.8315 -259.757 57.0777 -688.339 PRESSAVG: 39741000 14.6071 -63.2273 -79.0957 -63.2273 10.4373 -34.8947 -79.0957 -34.8947 -4.7544 GPRESSAVG: 39741000 15.8134 -63.62 -77.7432 -65.34 12.4528 -34.2991 -81.1837 -36.3817 -6.20087 TIMING: 39741000 CPU: 9732.39, 0.00930693/step Wall: 9732.39, 0.00930693/step, 26.5222 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39741000 1919.0612 10540.9119 6987.3915 76.7519 -81273.8031 588.1757 0.0000 0.0000 24533.1742 -36628.3367 311.7708 -61161.5109 -36460.8428 311.3822 -517.1691 -512.1927 351243.7740 6.7633 7.3551 PRESSURE: 39741500 -326.816 99.02 274.859 99.02 604.853 -237.028 274.859 -237.028 101.689 GPRESSURE: 39741500 -229.217 75.5408 305.734 140.088 550.062 -239.194 391.992 -228.849 94.2923 PRESSAVG: 39741500 -59.0675 5.47613 -35.9498 5.47613 60.2158 -24.5533 -35.9498 -24.5533 2.95838 GPRESSAVG: 39741500 -56.7081 6.33218 -39.2967 5.21704 58.4289 -24.1638 -33.2951 -22.4504 1.64735 TIMING: 39741500 CPU: 9737.05, 0.00932553/step Wall: 9737.05, 0.00932553/step, 26.5739 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39741500 1845.5202 10538.8067 6932.7469 100.7581 -81615.7095 959.3558 0.0000 0.0000 24539.4339 -36699.0878 311.8503 -61238.5217 -36517.4471 311.7466 126.5754 138.3792 351770.6402 1.3689 1.1227 LDB: ============= START OF LOAD BALANCING ============== 9741.37 LDB: ============== END OF LOAD BALANCING =============== 9741.37 LDB: =============== DONE WITH MIGRATION ================ 9741.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9741.74 LDB: Largest compute 3020 load 0.041717 is 12.7% of average load 0.327498 LDB: Average compute 0.011200 is 3.4% of average load 0.327498 LDB: TIME 9741.74 LOAD: AVG 0.327498 MAX 0.350977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9741.74 LOAD: AVG 0.327498 MAX 0.350977 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9741.75 LOAD: AVG 0.327498 MAX 0.345185 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9741.75 LDB: =============== DONE WITH MIGRATION ================ 9741.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 39742000 637.734 3.3107 -165.024 3.3107 284.429 -56.1265 -165.024 -56.1265 -146.924 GPRESSURE: 39742000 565.488 88.3907 -351.656 40.1618 232.151 -21.1429 -83.3805 10.5484 11.186 PRESSAVG: 39742000 -34.5011 -13.0196 -2.98043 -13.0196 -19.9152 2.87064 -2.98043 2.87064 2.59502 GPRESSAVG: 39742000 -32.3156 -12.3986 -3.47394 -12.1778 -19.457 -0.315931 -5.4626 5.23517 3.75028 TIMING: 39742000 CPU: 9741.71, 0.00931063/step Wall: 9741.71, 0.00931063/step, 26.5301 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39742000 1910.3237 10363.4751 6954.7999 85.6636 -81241.7191 621.1704 0.0000 0.0000 24325.1408 -36981.1454 309.1271 -61306.2862 -36797.9815 310.1841 258.4131 269.6085 350194.4022 -17.2738 -16.0074 PRESSURE: 39742500 252.635 -221.141 -405.117 -221.141 416.099 364.827 -405.117 364.827 241.963 GPRESSURE: 39742500 254.273 -485.669 -366.05 -232.381 516.309 230.663 -313.352 400.21 234.156 PRESSAVG: 39742500 11.6117 -36.5899 11.4085 -36.5899 40.0515 -47.1773 11.4085 -47.1773 41.4707 GPRESSAVG: 39742500 11.6457 -36.3817 11.4742 -37.3725 42.0135 -47.7107 9.52397 -46.4854 42.354 TIMING: 39742500 CPU: 9746.35, 0.00927887/step Wall: 9746.35, 0.00927887/step, 26.4383 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39742500 1889.3577 10523.3229 6905.1054 91.9663 -81536.9220 783.4558 0.0000 0.0000 24144.7250 -37198.9889 306.8343 -61343.7139 -37023.5424 309.5537 303.5658 334.9126 350517.5650 31.0446 32.0044 PRESSURE: 39743000 493.613 335.551 -304.372 335.551 172.878 5.77081 -304.372 5.77081 -402.696 GPRESSURE: 39743000 546.774 383.974 -314.581 160.02 100.588 57.9253 -376.32 91.412 -308.975 PRESSAVG: 39743000 35.1566 -26.7385 -37.5962 -26.7385 -8.98498 -18.3088 -37.5962 -18.3088 -12.1784 GPRESSAVG: 39743000 35.7692 -28.4215 -37.4115 -26.7872 -10.699 -17.5974 -39.3924 -18.2636 -13.1398 TIMING: 39743000 CPU: 9750.97, 0.00924188/step Wall: 9750.97, 0.00924188/step, 26.3317 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39743000 1914.9890 10378.0890 6947.2488 86.5772 -81522.9195 683.3878 0.0000 0.0000 24196.1796 -37316.4482 307.4882 -61512.6277 -37140.5631 308.6972 87.9316 112.7957 351275.6254 4.6644 3.9768 LDB: ============= START OF LOAD BALANCING ============== 9756.22 LDB: ============== END OF LOAD BALANCING =============== 9756.22 LDB: =============== DONE WITH MIGRATION ================ 9756.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9756.59 LDB: Largest compute 1074 load 0.041580 is 12.6% of average load 0.328995 LDB: Average compute 0.011256 is 3.4% of average load 0.328995 LDB: TIME 9756.59 LOAD: AVG 0.328995 MAX 0.365489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9756.6 LOAD: AVG 0.328995 MAX 0.365489 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9756.6 LOAD: AVG 0.328995 MAX 0.346873 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9756.6 LDB: =============== DONE WITH MIGRATION ================ 9756.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39743500 -153.874 -14.8861 -259.083 -14.8861 -148.265 -429.764 -259.083 -429.764 314.792 GPRESSURE: 39743500 -143.893 -148.075 -200.819 156.028 -5.65758 -365.36 -222.585 -457.351 270.764 PRESSAVG: 39743500 -22.1038 -11.7544 -21.6874 -11.7544 29.635 -2.66083 -21.6874 -2.66083 -3.09648 GPRESSAVG: 39743500 -22.193 -12.6845 -22.005 -13.6461 28.9384 -4.42135 -21.2104 -3.52909 -2.71736 TIMING: 39743500 CPU: 9755.63, 0.00932661/step Wall: 9755.63, 0.00932661/step, 26.5718 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39743500 1906.7266 10333.3268 6953.5907 89.1025 -81396.7615 581.2171 0.0000 0.0000 24405.0077 -37127.7902 310.1420 -61532.7979 -36953.9591 308.2599 4.2176 40.4045 350386.0641 1.4783 1.3427 PRESSURE: 39744000 85.5673 -234.717 126.406 -234.717 -100.084 -38.8 126.406 -38.8 -424.31 GPRESSURE: 39744000 215.801 -178.805 219.623 -239.552 -207.993 55.0385 133.684 -154.369 -323.622 PRESSAVG: 39744000 -22.2431 -56.7782 -17.3722 -56.7782 0.0627425 -49.5331 -17.3722 -49.5331 -7.01027 GPRESSAVG: 39744000 -23.0365 -55.2108 -18.8208 -56.2668 -0.384707 -48.4688 -16.4323 -50.2416 -6.70275 TIMING: 39744000 CPU: 9760.27, 0.00928379/step Wall: 9760.27, 0.00928379/step, 26.4485 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39744000 1879.1942 10348.9548 6918.6057 96.3508 -81417.2793 476.2062 0.0000 0.0000 24443.7687 -37254.1988 310.6346 -61697.9675 -37081.1375 309.4819 -146.2757 -105.2716 350103.4807 -9.7302 -10.0413 PRESSURE: 39744500 -197.557 -257.41 204.708 -257.41 197.181 -271.225 204.708 -271.225 -760.303 GPRESSURE: 39744500 -133.153 -346.521 115.912 -68.3363 169.411 -245.533 252.745 -357.532 -793.393 PRESSAVG: 39744500 -31.2145 -53.0025 35.7472 -53.0025 33.8314 -96.3534 35.7472 -96.3534 -14.1948 GPRESSAVG: 39744500 -31.3211 -52.0626 34.5468 -54.2462 33.6685 -95.9544 36.8079 -97.2781 -13.9331 TIMING: 39744500 CPU: 9764.9, 0.00924448/step Wall: 9764.9, 0.00924448/step, 26.3352 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39744500 1894.8158 10420.4401 6912.7173 91.2497 -81183.6292 464.1488 0.0000 0.0000 24579.0735 -36821.1840 312.3541 -61400.2575 -36641.8025 310.3997 -253.5594 -252.3782 350668.9586 -3.8593 -3.8619 LDB: ============= START OF LOAD BALANCING ============== 9771.02 LDB: ============== END OF LOAD BALANCING =============== 9771.02 LDB: =============== DONE WITH MIGRATION ================ 9771.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9771.39 LDB: Largest compute 898 load 0.041362 is 12.6% of average load 0.328717 LDB: Average compute 0.011234 is 3.4% of average load 0.328717 LDB: TIME 9771.39 LOAD: AVG 0.328717 MAX 0.35248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9771.39 LOAD: AVG 0.328717 MAX 0.35248 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9771.39 LOAD: AVG 0.328717 MAX 0.34657 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9771.4 LDB: =============== DONE WITH MIGRATION ================ 9771.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39745000 WRITING COORDINATES TO RESTART FILE AT STEP 39745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39745000 62.1932 -275.495 39.7119 -275.495 -451.411 256.962 39.7119 256.962 -512.899 GPRESSURE: 39745000 161.219 -196.266 -153.449 -10.3849 -533.478 338.306 117.298 242.354 -480.163 PRESSAVG: 39745000 -61.5749 -2.57781 42.3003 -2.57781 76.4922 -92.0188 42.3003 -92.0188 -18.5192 GPRESSAVG: 39745000 -62.0513 -5.07044 40.7537 0.699241 76.526 -90.9757 42.9912 -91.6481 -18.9948 TIMING: 39745000 CPU: 9769.5, 0.00921539/step Wall: 9769.5, 0.00921539/step, 26.2511 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39745000 1893.4245 10500.8237 6971.6138 91.2269 -81236.5066 553.6095 0.0000 0.0000 24465.1062 -36760.7020 310.9058 -61225.8082 -36581.8585 311.6285 -300.7055 -284.1405 352233.4896 -1.2007 -1.5067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39745000 PRESSURE: 39745500 411.639 -1.34515 -27.1475 -1.34515 296.824 -201.389 -27.1475 -201.389 -355.097 GPRESSURE: 39745500 391.849 -138.087 27.8585 -48.599 393.05 -146.439 -30.4646 -246.005 -299.076 PRESSAVG: 39745500 13.0735 -35.8316 35.873 -35.8316 15.5517 -54.2572 35.873 -54.2572 18.6005 GPRESSAVG: 39745500 14.1939 -36.5929 36.7467 -38.3044 16.0454 -54.6976 35.9501 -53.8809 18.7095 TIMING: 39745500 CPU: 9774.13, 0.00924438/step Wall: 9774.13, 0.00924438/step, 26.3324 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39745500 1929.0934 10510.1362 6943.8126 83.5128 -81397.0185 784.8513 0.0000 0.0000 24381.8821 -36763.7300 309.8481 -61145.6121 -36593.7202 311.2457 117.7886 161.9409 350636.1734 15.7419 16.3163 PRESSURE: 39746000 -180.57 61.7132 -7.9287 61.7132 373.36 84.9832 -7.9287 84.9832 194.028 GPRESSURE: 39746000 -216.329 84.4132 -91.4425 0.87219 377.992 71.1647 102.837 61.2378 207.975 PRESSAVG: 39746000 5.5465 -28.2508 55.1447 -28.2508 -52.3963 -21.9374 55.1447 -21.9374 -44.2772 GPRESSAVG: 39746000 5.83345 -27.1519 55.1298 -24.7566 -52.2167 -23.6908 54.4441 -21.0492 -43.2743 TIMING: 39746000 CPU: 9778.77, 0.00929181/step Wall: 9778.77, 0.00929181/step, 26.4662 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39746000 1906.5560 10400.0257 6958.5685 87.4914 -81329.9627 527.1185 0.0000 0.0000 24444.5673 -37005.6352 310.6447 -61450.2025 -36825.6186 311.0191 128.9393 123.2125 351357.1474 -30.3757 -29.8858 PRESSURE: 39746500 134.361 127.289 -394.062 127.289 73.0018 169.762 -394.062 169.762 164.119 GPRESSURE: 39746500 64.5256 52.2847 -399.903 6.92815 160.714 161.054 -424.54 237.019 236.468 PRESSAVG: 39746500 -8.95353 -40.0184 -17.0557 -40.0184 -5.14259 -26.0208 -17.0557 -26.0208 32.3443 GPRESSAVG: 39746500 -8.79361 -40.7162 -15.3357 -40.0835 -4.40065 -26.1653 -17.6959 -27.3796 33.611 TIMING: 39746500 CPU: 9783.41, 0.00927903/step Wall: 9783.41, 0.00927903/step, 26.4285 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39746500 1912.4783 10518.8906 6922.2129 100.3395 -81256.3784 687.2011 0.0000 0.0000 24271.6558 -36843.6000 308.4474 -61115.2558 -36662.1697 310.8655 123.8275 153.9026 351020.1447 6.0827 6.8056 LDB: ============= START OF LOAD BALANCING ============== 9785.87 LDB: ============== END OF LOAD BALANCING =============== 9785.87 LDB: =============== DONE WITH MIGRATION ================ 9785.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9786.25 LDB: Largest compute 1884 load 0.044331 is 13.5% of average load 0.329480 LDB: Average compute 0.011252 is 3.4% of average load 0.329480 LDB: TIME 9786.25 LOAD: AVG 0.32948 MAX 0.359784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9786.25 LOAD: AVG 0.32948 MAX 0.359784 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9786.26 LOAD: AVG 0.32948 MAX 0.347284 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9786.26 LDB: =============== DONE WITH MIGRATION ================ 9786.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 39747000 -537.915 -36.8429 33.1512 -36.8429 23.9887 -125.533 33.1512 -125.533 310.808 GPRESSURE: 39747000 -420.52 -223.523 31.0149 81.0875 14.3692 -127.307 -186.997 -38.6106 231.891 PRESSAVG: 39747000 -34.7064 -35.7503 -39.3346 -35.7503 42.1156 -41.0764 -39.3346 -41.0764 -3.33796 GPRESSAVG: 39747000 -34.361 -37.6938 -39.9137 -36.2348 42.0071 -41.7359 -36.8578 -38.902 -3.96346 TIMING: 39747000 CPU: 9788.1, 0.00936934/step Wall: 9788.1, 0.00936934/step, 26.6844 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39747000 1920.1698 10401.8067 6966.1195 89.7883 -81451.0387 543.4067 0.0000 0.0000 24658.2077 -36871.5401 313.3597 -61529.7477 -36699.1983 310.5040 -67.7059 -58.0868 350132.8818 1.3571 1.2275 PRESSURE: 39747500 -893.988 -148.527 -246.936 -148.527 54.5309 57.6765 -246.936 57.6765 -369.201 GPRESSURE: 39747500 -754.427 -193.142 -203.496 -195.823 -5.95211 36.6012 -212.304 42.746 -407.389 PRESSAVG: 39747500 27.2926 -75.0567 -32.7692 -75.0567 8.8077 -88.7645 -32.7692 -88.7645 -11.4836 GPRESSAVG: 39747500 29.4456 -75.7521 -31.1385 -76.376 9.22101 -88.3337 -33.7452 -90.4111 -10.8308 TIMING: 39747500 CPU: 9792.75, 0.00931693/step Wall: 9792.75, 0.00931693/step, 26.5339 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39747500 1919.5437 10348.3674 6881.2727 85.2189 -81321.5287 591.9443 0.0000 0.0000 24410.7737 -37084.4080 310.2153 -61495.1817 -36909.2101 310.8592 -402.8861 -389.2561 351723.6495 8.2056 9.2786 PRESSURE: 39748000 579.443 -47.5953 -9.79662 -47.5953 -328.275 28.784 -9.79662 28.784 371.827 GPRESSURE: 39748000 580.008 -86.0796 -31.8806 -144.951 -166.3 112.237 -48.7181 65.3665 298.297 PRESSAVG: 39748000 0.917637 -98.3341 62.8709 -98.3341 -4.03065 -28.3453 62.8709 -28.3453 6.46995 GPRESSAVG: 39748000 -0.423751 -98.2683 62.1645 -96.6994 -3.47135 -27.6172 62.1044 -27.6439 6.85639 TIMING: 39748000 CPU: 9797.41, 0.00931685/step Wall: 9797.41, 0.00931685/step, 26.5323 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39748000 1923.4067 10425.8372 6933.9832 78.2567 -81542.4153 826.0369 0.0000 0.0000 24406.0832 -36948.8114 310.1557 -61354.8946 -36775.6466 309.8666 207.6652 237.3349 350331.0043 1.1190 0.9871 LDB: ============= START OF LOAD BALANCING ============== 9800.8 LDB: ============== END OF LOAD BALANCING =============== 9800.8 LDB: =============== DONE WITH MIGRATION ================ 9800.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9801.18 LDB: Largest compute 3366 load 0.043492 is 13.2% of average load 0.328931 LDB: Average compute 0.011237 is 3.4% of average load 0.328931 LDB: TIME 9801.18 LOAD: AVG 0.328931 MAX 0.36875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9801.18 LOAD: AVG 0.328931 MAX 0.36875 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9801.19 LOAD: AVG 0.328931 MAX 0.346613 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9801.19 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9801.19 PRESSURE: 39748500 -219.64 -218.516 -285.102 -218.516 245.745 -130.281 -285.102 -130.281 135.333 GPRESSURE: 39748500 -274.876 7.10788 -153.242 -245.39 274.923 -144.321 -299.101 -33.5693 219.629 PRESSAVG: 39748500 -5.91065 -98.2635 -32.5801 -98.2635 -5.2425 -51.2278 -32.5801 -51.2278 12.41 GPRESSAVG: 39748500 -6.04007 -97.8935 -30.33 -97.6375 -6.09746 -51.2397 -32.4384 -47.8637 13.3482 TIMING: 39748500 CPU: 9802.07, 0.00932209/step Wall: 9802.07, 0.00932209/step, 26.546 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39748500 1870.5412 10313.6812 6914.8257 91.4889 -81320.0844 624.6106 0.0000 0.0000 24377.6362 -37127.3007 309.7942 -61504.9368 -36933.9911 309.8941 53.8126 73.2254 350065.6295 0.4190 0.4036 PRESSURE: 39749000 -86.0775 -69.1214 -333.386 -69.1214 -100.886 -302.385 -333.386 -302.385 -12.7559 GPRESSURE: 39749000 -42.8253 -111.779 -401.009 39.5888 20.2687 -115.928 -169.168 -334.086 -149.733 PRESSAVG: 39749000 -45.9091 -46.82 -23.2678 -46.82 17.2763 -29.7409 -23.2678 -29.7409 -3.06654 GPRESSAVG: 39749000 -46.2292 -45.1121 -25.1113 -48.2552 16.9672 -28.6408 -22.193 -30.8075 -4.11606 TIMING: 39749000 CPU: 9806.71, 0.00927067/step Wall: 9806.71, 0.00927067/step, 26.3982 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39749000 1863.8302 10406.9680 7038.8058 88.1949 -81246.0250 532.7215 0.0000 0.0000 24310.7081 -37004.7965 308.9436 -61315.5046 -36834.1320 309.5774 -66.5730 -57.4297 350898.0615 -10.5665 -11.1260 PRESSURE: 39749500 226.065 11.0576 42.2775 11.0576 234.182 -176.981 42.2775 -176.981 361.059 GPRESSURE: 39749500 57.4868 -36.9696 56.8865 77.9537 373.899 -134.461 25.3122 -171.214 373.96 PRESSAVG: 39749500 -17.1591 -16.8442 0.420091 -16.8442 31.8284 -9.06864 0.420091 -9.06864 -3.01799 GPRESSAVG: 39749500 -17.5066 -18.0518 -1.2417 -17.8955 32.3401 -9.11949 2.14345 -8.39827 -2.58916 TIMING: 39749500 CPU: 9811.36, 0.00929456/step Wall: 9811.36, 0.00929456/step, 26.465 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39749500 1903.4332 10431.5983 6991.1118 76.2806 -81483.2917 765.3737 0.0000 0.0000 24382.3437 -36933.1504 309.8540 -61315.4942 -36753.9728 310.2112 273.7689 268.4487 350416.8490 3.8838 4.0815 LDB: ============= START OF LOAD BALANCING ============== 9815.67 LDB: ============== END OF LOAD BALANCING =============== 9815.67 LDB: =============== DONE WITH MIGRATION ================ 9815.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9816.05 LDB: Largest compute 898 load 0.041572 is 12.6% of average load 0.329385 LDB: Average compute 0.011239 is 3.4% of average load 0.329385 LDB: TIME 9816.05 LOAD: AVG 0.329385 MAX 0.35678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9816.05 LOAD: AVG 0.329385 MAX 0.35678 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9816.05 LOAD: AVG 0.329385 MAX 0.346981 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9816.06 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9816.06 WRITING COORDINATES TO DCD FILE AT STEP 39750000 WRITING COORDINATES TO RESTART FILE AT STEP 39750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39750000 74.7588 -3.72801 47.4098 -3.72801 23.9056 -98.7776 47.4098 -98.7776 68.4744 GPRESSURE: 39750000 78.4846 18.7309 49.5043 116.709 75.5867 -86.0885 103.704 -83.1611 86.4933 PRESSAVG: 39750000 -27.1789 20.1316 37.4144 20.1316 27.9218 -28.8917 37.4144 -28.8917 16.0552 GPRESSAVG: 39750000 -26.562 21.2986 37.7123 20.7337 28.6329 -29.8277 37.9449 -28.5412 15.5847 TIMING: 39750000 CPU: 9816.03, 0.00935434/step Wall: 9816.03, 0.00935434/step, 26.6339 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39750000 1886.0725 10420.5640 6928.6303 95.2419 -81380.5908 738.2645 0.0000 0.0000 24449.2937 -36862.5239 310.7048 -61311.8176 -36683.5506 310.6888 55.7129 80.1882 351094.0393 5.5994 5.8852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39750000 PRESSURE: 39750500 -246.323 239.266 55.9237 239.266 -3.25581 -29.2859 55.9237 -29.2859 92.0767 GPRESSURE: 39750500 -235.927 168.721 227.05 100.142 -4.31556 -26.897 176.048 -128.586 76.4367 PRESSAVG: 39750500 -45.8834 -19.5873 -86.9536 -19.5873 99.9493 -26.1744 -86.9536 -26.1744 -8.46202 GPRESSAVG: 39750500 -45.3271 -17.7766 -86.9497 -21.2357 99.4354 -26.3468 -84.974 -27.0153 -7.97874 TIMING: 39750500 CPU: 9820.65, 0.00923409/step Wall: 9820.65, 0.00923409/step, 26.2902 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39750500 1875.3083 10325.8293 7027.2694 101.2567 -81480.4346 822.9749 0.0000 0.0000 24376.6447 -36951.1513 309.7816 -61327.7960 -36769.9858 309.7433 -52.5008 -54.6019 352500.7247 15.2013 15.3765 PRESSURE: 39751000 -99.0529 54.9548 102.145 54.9548 785.232 410.44 102.145 410.44 516.748 GPRESSURE: 39751000 37.6759 -167.308 -39.3147 187.372 712.728 305.161 117.663 222.325 500.912 PRESSAVG: 39751000 -76.6189 33.8088 -25.4384 33.8088 88.3112 -35.0815 -25.4384 -35.0815 -20.6879 GPRESSAVG: 39751000 -77.0789 34.0468 -24.9996 34.2299 89.0892 -35.4055 -27.455 -35.2087 -21.4778 TIMING: 39751000 CPU: 9825.28, 0.00925799/step Wall: 9825.28, 0.00925799/step, 26.357 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39751000 1851.8742 10547.4260 6977.8234 97.7395 -81648.6346 920.0308 0.0000 0.0000 24282.0520 -36971.6887 308.5795 -61253.7407 -36792.3346 310.4959 400.9758 417.1053 352568.1771 -2.9985 -3.1558 LDB: ============= START OF LOAD BALANCING ============== 9830.51 LDB: ============== END OF LOAD BALANCING =============== 9830.51 LDB: =============== DONE WITH MIGRATION ================ 9830.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9830.88 LDB: Largest compute 920 load 0.041408 is 12.6% of average load 0.328719 LDB: Average compute 0.011230 is 3.4% of average load 0.328719 LDB: TIME 9830.89 LOAD: AVG 0.328719 MAX 0.349783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9830.89 LOAD: AVG 0.328719 MAX 0.349783 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9830.89 LOAD: AVG 0.328719 MAX 0.346287 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9830.89 LDB: =============== DONE WITH MIGRATION ================ 9830.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39751500 269.165 283.073 -136.236 283.073 51.1198 -46.8076 -136.236 -46.8076 -26.1603 GPRESSURE: 39751500 185.239 181.216 -3.1429 222.913 139.008 -155.152 -224.498 -136.813 113.524 PRESSAVG: 39751500 -34.5738 -19.1588 2.445 -19.1588 36.5067 6.62652 2.445 6.62652 28.8439 GPRESSAVG: 39751500 -35.4718 -16.8943 3.94701 -19.1178 36.4294 6.50794 3.67339 7.8981 29.8431 TIMING: 39751500 CPU: 9829.93, 0.00929294/step Wall: 9829.93, 0.00929294/step, 26.4552 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39751500 1949.2659 10445.7054 6959.1355 91.0925 -81265.9978 528.4687 0.0000 0.0000 24557.8895 -36734.4403 312.0849 -61292.3298 -36554.1848 310.3558 98.0413 145.9237 350456.3798 10.2589 10.2669 PRESSURE: 39752000 -484.227 -359.599 -59.1459 -359.599 214.116 -17.7585 -59.1459 -17.7585 -1189.57 GPRESSURE: 39752000 -418.96 -383.366 -83.8703 -285.37 114.579 -10.5788 -129.282 92.4243 -1118.83 PRESSAVG: 39752000 -58.6813 14.6435 -16.395 14.6435 73.6792 -30.2548 -16.395 -30.2548 -6.36762 GPRESSAVG: 39752000 -59.9197 17.8002 -16.0403 14.9418 71.8801 -30.9417 -16.2962 -28.8591 -5.66709 TIMING: 39752000 CPU: 9834.56, 0.00927644/step Wall: 9834.56, 0.00927644/step, 26.4069 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39752000 1942.5396 10502.4730 6938.5125 100.0472 -81377.8058 483.2589 0.0000 0.0000 24489.0643 -36921.9103 311.2102 -61410.9746 -36742.6823 312.2249 -486.5618 -474.4031 350886.6335 2.8767 2.0978 PRESSURE: 39752500 -3.51119 -273.472 -200.291 -273.472 256.21 -132.377 -200.291 -132.377 -285.771 GPRESSURE: 39752500 60.6818 -126.719 -248.199 -211.652 106.033 -45.491 19.1211 -56.4868 -108.985 PRESSAVG: 39752500 -71.5107 6.8017 -15.6907 6.8017 39.6492 62.8112 -15.6907 62.8112 14.454 GPRESSAVG: 39752500 -69.402 6.28596 -14.549 7.54562 39.8415 63.7251 -15.1315 60.5298 13.9445 TIMING: 39752500 CPU: 9839.19, 0.0092479/step Wall: 9839.19, 0.0092479/step, 26.3244 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39752500 2002.0631 10584.7806 7006.0123 94.6469 -81669.2027 867.3153 0.0000 0.0000 24370.6270 -36743.7575 309.7051 -61114.3846 -36579.4639 310.8184 -11.0242 19.2432 350547.6008 -5.8025 -5.2053 LDB: ============= START OF LOAD BALANCING ============== 9845.34 LDB: ============== END OF LOAD BALANCING =============== 9845.34 LDB: =============== DONE WITH MIGRATION ================ 9845.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9845.72 LDB: Largest compute 3317 load 0.043435 is 13.2% of average load 0.328698 LDB: Average compute 0.011239 is 3.4% of average load 0.328698 LDB: TIME 9845.72 LOAD: AVG 0.328698 MAX 0.353696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9845.72 LOAD: AVG 0.328698 MAX 0.353696 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9845.73 LOAD: AVG 0.328698 MAX 0.346229 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9845.73 LDB: =============== DONE WITH MIGRATION ================ 9845.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 39753000 -41.1728 -72.3713 -53.0397 -72.3713 -139.31 -11.4284 -53.0397 -11.4284 2.69393 GPRESSURE: 39753000 -123.658 -15.0924 -14.7472 -5.21755 -117.657 68.7011 -58.2089 -87.5913 79.7621 PRESSAVG: 39753000 -69.0326 11.5184 -28.195 11.5184 45.1165 -38.8227 -28.195 -38.8227 -7.78536 GPRESSAVG: 39753000 -69.8952 11.3493 -28.5245 11.7566 45.4306 -37.8963 -29.5713 -38.0792 -9.09459 TIMING: 39753000 CPU: 9843.83, 0.00928085/step Wall: 9843.83, 0.00928086/step, 26.4169 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39753000 1959.8978 10541.4999 6966.8505 81.3579 -81330.6893 608.0968 0.0000 0.0000 24532.3766 -36640.6098 311.7606 -61172.9864 -36463.5895 311.6676 -59.2628 -53.8510 351891.3779 -10.5672 -11.1864 PRESSURE: 39753500 -29.0976 290.582 -114.765 290.582 170.296 -294.608 -114.765 -294.608 413.864 GPRESSURE: 39753500 144.307 174.294 43.0838 269.22 43.9113 -309.898 -88.8559 -387.013 414.937 PRESSAVG: 39753500 -48.4287 12.979 22.2115 12.979 40.6595 -67.0385 22.2115 -67.0385 8.82883 GPRESSAVG: 39753500 -49.0668 13.5005 20.3886 12.7031 39.7581 -67.0631 22.9124 -66.1925 8.48752 TIMING: 39753500 CPU: 9848.48, 0.00930204/step Wall: 9848.48, 0.00930204/step, 26.4759 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39753500 1916.4340 10498.2646 6908.3943 99.1879 -81351.4473 642.1649 0.0000 0.0000 24473.2207 -36813.7809 311.0089 -61287.0015 -36630.1844 311.5458 185.0207 201.0516 351825.3520 0.3532 -0.2737 PRESSURE: 39754000 -108.984 109.279 -184.459 109.279 -257.661 44.3592 -184.459 44.3592 263.226 GPRESSURE: 39754000 2.97351 -22.6645 -146.066 4.79588 -208.262 -13.7574 -74.4182 -10.7262 188.443 PRESSAVG: 39754000 -44.3499 -63.8961 39.9984 -63.8961 57.8579 35.8088 39.9984 35.8088 4.27336 GPRESSAVG: 39754000 -44.4307 -63.1203 40.195 -61.7792 59.3223 35.8689 40.1714 34.8654 5.38419 TIMING: 39754000 CPU: 9853.13, 0.00929949/step Wall: 9853.13, 0.00929949/step, 26.4674 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39754000 1875.3726 10488.4455 6914.0963 89.9671 -81377.3018 577.5025 0.0000 0.0000 24408.6216 -37023.2963 310.1879 -61431.9178 -36846.5222 309.7533 -34.4729 -5.6154 350621.3016 5.9271 6.7586 PRESSURE: 39754500 -315.392 67.6891 -91.406 67.6891 386.808 -8.63676 -91.406 -8.63676 -677.311 GPRESSURE: 39754500 -295.419 49.6925 -50.2222 79.4149 315.29 43.3639 -118.843 -62.6753 -580.202 PRESSAVG: 39754500 11.2124 -42.3915 -7.90211 -42.3915 13.4392 -56.5492 -7.90211 -56.5492 7.09605 GPRESSAVG: 39754500 10.8774 -41.0298 -8.39551 -42.8348 12.9972 -54.8486 -9.28353 -55.7895 7.47567 TIMING: 39754500 CPU: 9857.8, 0.00933848/step Wall: 9857.8, 0.00933848/step, 26.5771 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39754500 1959.4026 10421.4988 6907.3748 98.9692 -81506.4612 668.3164 0.0000 0.0000 24383.6980 -37067.2014 309.8712 -61450.8994 -36894.6350 310.0769 -201.9649 -186.7771 350787.1932 10.5825 10.4501 LDB: ============= START OF LOAD BALANCING ============== 9860.26 LDB: ============== END OF LOAD BALANCING =============== 9860.26 LDB: =============== DONE WITH MIGRATION ================ 9860.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9860.64 LDB: Largest compute 898 load 0.039782 is 12.1% of average load 0.328672 LDB: Average compute 0.011252 is 3.4% of average load 0.328672 LDB: TIME 9860.65 LOAD: AVG 0.328672 MAX 0.367526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9860.65 LOAD: AVG 0.328672 MAX 0.367526 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9860.65 LOAD: AVG 0.328672 MAX 0.345887 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9860.65 LDB: =============== DONE WITH MIGRATION ================ 9860.65 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39755000 WRITING COORDINATES TO RESTART FILE AT STEP 39755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39755000 12.445 149.843 75.1382 149.843 -164.589 -221.771 75.1382 -221.771 -284.163 GPRESSURE: 39755000 41.6585 171.785 128.596 24.1719 -49.6479 -294.454 176.75 -177.521 -384.137 PRESSAVG: 39755000 -20.547 -22.98 -17.5048 -22.98 59.2013 -68.381 -17.5048 -68.381 14.5899 GPRESSAVG: 39755000 -20.6647 -23.7302 -18.143 -22.5058 58.6901 -68.7764 -16.39 -67.0003 15.0708 TIMING: 39755000 CPU: 9862.46, 0.00931355/step Wall: 9862.46, 0.00931355/step, 26.5048 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39755000 1893.7082 10354.0141 6884.1512 86.1991 -81633.2365 848.9914 0.0000 0.0000 24565.3557 -37000.8167 312.1797 -61566.1724 -36815.5537 311.1033 -145.4358 -130.7089 351289.5227 17.7481 17.6987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39755000 PRESSURE: 39755500 -142.058 356.147 39.3653 356.147 67.4286 -197.71 39.3653 -197.71 -302.469 GPRESSURE: 39755500 11.8149 280.583 -121.04 195.562 140.705 -329.76 96.5888 -174.769 -442.532 PRESSAVG: 39755500 19.0172 -20.2164 25.9826 -20.2164 -19.27 -61.0362 25.9826 -61.0362 -39.527 GPRESSAVG: 39755500 19.9158 -20.0984 24.6972 -19.5666 -18.6148 -59.4563 27.0062 -61.7223 -40.9459 TIMING: 39755500 CPU: 9867.11, 0.00931015/step Wall: 9867.11, 0.00931015/step, 26.4938 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39755500 1937.6391 10450.6173 6911.1267 93.7175 -81302.0851 556.2417 0.0000 0.0000 24250.7483 -37101.9946 308.1817 -61352.7428 -36925.3377 309.4598 -125.6995 -96.6706 350916.3369 -13.2600 -13.2150 PRESSURE: 39756000 231.121 -125.132 69.0741 -125.132 -37.4299 154.663 69.0741 154.663 324.873 GPRESSURE: 39756000 215.746 -152.622 104.142 -165.698 123.144 76.2874 4.45195 184.211 184.51 PRESSAVG: 39756000 -47.298 -58.9462 27.5721 -58.9462 41.0454 -22.5971 27.5721 -22.5971 32.0842 GPRESSAVG: 39756000 -46.8061 -56.7237 25.9501 -58.8222 41.493 -20.5136 27.1414 -22.2677 33.6916 TIMING: 39756000 CPU: 9871.78, 0.00934714/step Wall: 9871.78, 0.00934714/step, 26.5978 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39756000 1914.4247 10427.0832 6910.6151 90.7567 -81695.0067 812.8198 0.0000 0.0000 24349.9795 -37189.3278 309.4427 -61539.3073 -37010.2451 309.9629 172.8549 174.4669 350195.0901 8.6105 9.4595 LDB: ============= START OF LOAD BALANCING ============== 9875.18 LDB: ============== END OF LOAD BALANCING =============== 9875.18 LDB: =============== DONE WITH MIGRATION ================ 9875.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9875.55 LDB: Largest compute 898 load 0.040795 is 12.4% of average load 0.328766 LDB: Average compute 0.011241 is 3.4% of average load 0.328766 LDB: TIME 9875.55 LOAD: AVG 0.328766 MAX 0.35876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9875.55 LOAD: AVG 0.328766 MAX 0.35876 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9875.55 LOAD: AVG 0.328766 MAX 0.346554 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9875.56 LDB: =============== DONE WITH MIGRATION ================ 9875.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 39756500 -1.17145 322.392 292.578 322.392 -191.54 -148.133 292.578 -148.133 -295.382 GPRESSURE: 39756500 9.90864 250.339 385.474 370.132 -153.322 -98.8871 482.017 -191.469 -335.643 PRESSAVG: 39756500 -38.9783 -10.3408 -10.5264 -10.3408 12.0047 -22.3442 -10.5264 -22.3442 -8.76992 GPRESSAVG: 39756500 -38.2029 -11.7044 -9.7624 -11.0934 11.861 -23.0363 -9.7744 -22.0006 -7.78235 TIMING: 39756500 CPU: 9876.41, 0.00924699/step Wall: 9876.41, 0.00924699/step, 26.3115 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39756500 1952.1676 10539.4977 6967.0072 94.2832 -81678.8569 830.5463 0.0000 0.0000 24376.3710 -36918.9839 309.7781 -61295.3549 -36744.6804 309.8585 -162.6980 -159.6855 350280.7547 -11.9145 -11.3748 PRESSURE: 39757000 -287.526 -536.683 104.499 -536.683 -417.571 -321.795 104.499 -321.795 346.195 GPRESSURE: 39757000 -201.762 -383.406 213.881 -559.934 -419.426 -413.247 31.1858 -405.717 275.708 PRESSAVG: 39757000 -50.602 -37.8913 4.51591 -37.8913 27.0943 1.25105 4.51591 1.25105 -16.3806 GPRESSAVG: 39757000 -49.9162 -38.0666 6.88831 -39.0844 27.8467 2.58342 4.02264 1.08675 -16.8172 TIMING: 39757000 CPU: 9881.03, 0.00925027/step Wall: 9881.03, 0.00925027/step, 26.3196 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39757000 1879.7979 10435.6594 6983.2389 99.4162 -81601.1759 572.7520 0.0000 0.0000 24501.9496 -37128.3619 311.3740 -61630.3115 -36938.0220 310.2022 -119.6343 -115.1602 350685.7755 -13.2961 -12.9622 PRESSURE: 39757500 -5.0365 404.044 40.9584 404.044 259.085 205.248 40.9584 205.248 338.04 GPRESSURE: 39757500 -6.40622 302.799 55.9349 307.718 286.407 266.061 8.21988 246.382 378.28 PRESSAVG: 39757500 -14.0027 -64.4283 -15.1108 -64.4283 11.3044 -22.5379 -15.1108 -22.5379 26.2198 GPRESSAVG: 39757500 -13.4802 -64.3279 -14.5358 -63.977 10.8103 -21.6937 -14.3421 -23.9602 24.4079 TIMING: 39757500 CPU: 9885.65, 0.00923846/step Wall: 9885.65, 0.00923846/step, 26.2847 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39757500 1872.5590 10449.3229 6947.4189 82.5009 -81433.1554 670.8299 0.0000 0.0000 24469.8885 -36940.6352 310.9665 -61410.5238 -36761.9862 310.3634 197.3629 219.4269 350276.8538 7.8405 7.2460 LDB: ============= START OF LOAD BALANCING ============== 9889.97 LDB: ============== END OF LOAD BALANCING =============== 9889.97 LDB: =============== DONE WITH MIGRATION ================ 9889.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9890.34 LDB: Largest compute 898 load 0.041990 is 12.8% of average load 0.328961 LDB: Average compute 0.011254 is 3.4% of average load 0.328961 LDB: TIME 9890.34 LOAD: AVG 0.328961 MAX 0.35301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9890.34 LOAD: AVG 0.328961 MAX 0.35301 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9890.35 LOAD: AVG 0.328961 MAX 0.346588 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9890.35 LDB: =============== DONE WITH MIGRATION ================ 9890.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 39758000 306.839 32.7738 -52.548 32.7738 -137.328 76.1591 -52.548 76.1591 133.083 GPRESSURE: 39758000 262.07 -57.4372 -43.3076 57.321 -117.483 -43.2036 -6.71531 160.4 174.358 PRESSAVG: 39758000 31.4721 18.1198 -28.0573 18.1198 -22.5023 -6.49436 -28.0573 -6.49436 35.2429 GPRESSAVG: 39758000 31.2708 16.6054 -27.7345 16.439 -23.0351 -7.8313 -29.0757 -5.7566 34.0257 TIMING: 39758000 CPU: 9890.29, 0.00928616/step Wall: 9890.29, 0.00928616/step, 26.4191 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39758000 1890.4125 10554.8413 6929.6491 96.8146 -81300.9573 457.9275 0.0000 0.0000 24656.8356 -36714.4767 313.3423 -61371.3123 -36531.5824 311.6087 100.8648 106.3149 349808.0169 14.7375 14.0871 PRESSURE: 39758500 347.877 -55.5535 -102.337 -55.5535 484.325 -120.233 -102.337 -120.233 180.105 GPRESSURE: 39758500 376.374 -13.5669 -311.161 74.882 564.325 -110.421 -101.622 -27.9406 113.797 PRESSAVG: 39758500 -47.5382 -26.0326 -59.5476 -26.0326 59.5379 15.7636 -59.5476 15.7636 12.9349 GPRESSAVG: 39758500 -46.7336 -27.9687 -60.9627 -21.948 61.3096 14.7415 -60.678 15.1433 13.341 TIMING: 39758500 CPU: 9894.94, 0.00929606/step Wall: 9894.94, 0.00929606/step, 26.446 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39758500 1890.1336 10471.3028 6929.7132 88.9131 -81278.4212 636.7368 0.0000 0.0000 24586.3296 -36675.2922 312.4463 -61261.6218 -36501.1511 311.5172 337.4353 351.4988 350448.3290 8.3115 9.3057 PRESSURE: 39759000 208.859 -70.9994 68.8069 -70.9994 29.077 -59.7896 68.8069 -59.7896 179.178 GPRESSURE: 39759000 219.261 138.954 107.873 -215.855 11.4661 -102.153 -5.59626 -153.237 269.872 PRESSAVG: 39759000 -54.3711 25.9095 -10.5319 25.9095 44.2615 15.8645 -10.5319 15.8645 -0.204867 GPRESSAVG: 39759000 -53.169 26.8822 -11.3474 24.4884 45.5166 14.511 -9.95999 15.6093 0.133067 TIMING: 39759000 CPU: 9899.61, 0.00933132/step Wall: 9899.61, 0.00933132/step, 26.545 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39759000 1920.4633 10443.1481 6889.4132 91.2087 -81232.3561 625.7778 0.0000 0.0000 24521.5013 -36740.8438 311.6224 -61262.3450 -36572.9471 311.2662 139.0379 166.8666 352260.1999 -3.4382 -2.5064 LDB: ============= START OF LOAD BALANCING ============== 9904.85 LDB: ============== END OF LOAD BALANCING =============== 9904.85 LDB: =============== DONE WITH MIGRATION ================ 9904.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9905.22 LDB: Largest compute 1642 load 0.040941 is 12.4% of average load 0.329310 LDB: Average compute 0.011284 is 3.4% of average load 0.329310 LDB: TIME 9905.22 LOAD: AVG 0.32931 MAX 0.358741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9905.23 LOAD: AVG 0.32931 MAX 0.358741 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9905.23 LOAD: AVG 0.32931 MAX 0.347184 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9905.23 LDB: =============== DONE WITH MIGRATION ================ 9905.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 39759500 153.731 115.64 384.379 115.64 -333.507 -266.679 384.379 -266.679 104.857 GPRESSURE: 39759500 138.917 134.356 277.546 60.2745 -337.233 -314.758 410.559 -389.603 174.607 PRESSAVG: 39759500 3.64693 -22.1937 55.6086 -22.1937 15.5756 14.739 55.6086 14.739 22.2591 GPRESSAVG: 39759500 4.38532 -21.457 56.9821 -20.9187 14.9675 14.8321 54.3609 15.513 23.0039 TIMING: 39759500 CPU: 9904.26, 0.00929462/step Wall: 9904.26, 0.00929462/step, 26.4393 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39759500 1885.8815 10466.3630 6884.9875 110.9861 -81018.5549 387.9331 0.0000 0.0000 24317.1680 -36965.2355 309.0257 -61282.4035 -36795.2444 311.2203 -24.9730 -7.9032 350713.9960 13.8272 14.1189 WRITING COORDINATES TO DCD FILE AT STEP 39760000 WRITING COORDINATES TO RESTART FILE AT STEP 39760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39760000 -138.985 79.5296 -20.4099 79.5296 -481.241 -21.8639 -20.4099 -21.8639 -519.536 GPRESSURE: 39760000 -89.0543 6.7582 111.427 147.836 -349.599 -122.231 144.113 -127.205 -606.663 PRESSAVG: 39760000 15.3114 16.7184 -8.00255 16.7184 28.7207 -70.7443 -8.00255 -70.7443 25.085 GPRESSAVG: 39760000 15.246 16.1381 -8.14238 15.9817 30.4629 -70.7517 -6.45348 -71.0361 25.0196 TIMING: 39760000 CPU: 9908.93, 0.00934512/step Wall: 9908.93, 0.00934512/step, 26.5817 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39760000 1942.2341 10359.0625 6929.1996 110.3806 -81073.0260 658.4240 0.0000 0.0000 24319.1526 -36754.5727 309.0510 -61073.7253 -36575.3843 310.3776 -379.9207 -348.4390 351071.4467 23.0391 23.5762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39760000 PRESSURE: 39760500 -285.026 -149.391 39.9717 -149.391 -243.519 18.09 39.9717 18.09 -95.8854 GPRESSURE: 39760500 -221.463 -246.397 22.7981 -194.079 -106.202 -117.833 22.8392 -147.725 -172.659 PRESSAVG: 39760500 -48.4017 -14.0516 26.1215 -14.0516 78.89 45.4291 26.1215 45.4291 2.73978 GPRESSAVG: 39760500 -48.3614 -13.6684 25.1662 -14.1341 77.3577 44.3239 25.5788 46.4979 1.57964 TIMING: 39760500 CPU: 9913.57, 0.00929123/step Wall: 9913.57, 0.00929123/step, 26.4271 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39760500 1952.9545 10364.2692 6926.6089 84.1139 -81473.0807 653.0971 0.0000 0.0000 24516.3201 -36975.7170 311.5566 -61492.0371 -36796.7920 311.1961 -208.1434 -166.7746 351826.9312 11.0760 10.1920 LDB: ============= START OF LOAD BALANCING ============== 9919.71 LDB: ============== END OF LOAD BALANCING =============== 9919.71 LDB: =============== DONE WITH MIGRATION ================ 9919.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9920.08 LDB: Largest compute 3222 load 0.042562 is 12.9% of average load 0.328698 LDB: Average compute 0.011234 is 3.4% of average load 0.328698 LDB: TIME 9920.09 LOAD: AVG 0.328698 MAX 0.353554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9920.09 LOAD: AVG 0.328698 MAX 0.353554 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9920.09 LOAD: AVG 0.328698 MAX 0.346277 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9920.09 LDB: =============== DONE WITH MIGRATION ================ 9920.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 39761000 -338.337 -103.385 -421.429 -103.385 -153.132 117.353 -421.429 117.353 274.365 GPRESSURE: 39761000 -296.366 -142.572 -267.434 -1.55796 -73.0791 62.1683 -284.958 127.834 256.852 PRESSAVG: 39761000 -36.6008 -23.89 -45.2343 -23.89 -44.4603 -34.1433 -45.2343 -34.1433 -2.22132 GPRESSAVG: 39761000 -36.2704 -25.9164 -46.501 -23.4248 -44.4969 -34.465 -43.2579 -32.1076 -3.50199 TIMING: 39761000 CPU: 9918.19, 0.00923115/step Wall: 9918.19, 0.00923115/step, 26.2549 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39761000 1978.0385 10267.7575 6935.3254 87.4168 -81677.5550 745.4763 0.0000 0.0000 24400.3385 -37263.2019 310.0827 -61663.5404 -37085.7718 309.0971 -72.3681 -37.5310 350277.8460 -27.7608 -28.0898 PRESSURE: 39761500 -518.708 138.948 284.02 138.948 15.5672 -140.2 284.02 -140.2 -28.3181 GPRESSURE: 39761500 -368.239 118.705 195.195 259.677 76.6231 -97.5536 211.98 -77.6877 -140.979 PRESSAVG: 39761500 -71.6488 -13.3339 -29.5087 -13.3339 17.5918 -52.6825 -29.5087 -52.6825 8.87445 GPRESSAVG: 39761500 -69.6787 -15.0593 -29.7489 -12.8112 15.5496 -50.5904 -29.6345 -52.6684 8.86686 TIMING: 39761500 CPU: 9922.8, 0.00921721/step Wall: 9922.8, 0.00921721/step, 26.214 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39761500 1913.8600 10334.0525 6916.2174 98.5330 -81353.2752 544.5163 0.0000 0.0000 24466.1827 -37079.9133 310.9194 -61546.0959 -36906.5906 308.9649 -177.1531 -144.1982 349937.3545 -15.0609 -15.0874 PRESSURE: 39762000 -412.625 -297.347 -188.747 -297.347 -192.404 59.404 -188.747 59.404 227.749 GPRESSURE: 39762000 -524.001 -246.982 -212.752 -277.957 -33.7682 37.8848 -275.518 -4.24706 231.402 PRESSAVG: 39762000 16.5342 3.51824 -30.0333 3.51824 60.0548 26.4505 -30.0333 26.4505 -7.79403 GPRESSAVG: 39762000 15.4118 3.3426 -29.6546 3.46924 58.8842 27.6393 -30.9961 26.318 -7.69698 TIMING: 39762000 CPU: 9927.42, 0.00923927/step Wall: 9927.42, 0.00923927/step, 26.2755 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39762000 1947.4946 10424.7916 6916.3727 92.8318 -81566.5935 535.2612 0.0000 0.0000 24572.2285 -37077.6131 312.2671 -61649.8416 -36892.0655 311.0831 -125.7599 -108.7892 349894.1701 22.9316 22.1997 PRESSURE: 39762500 160.773 330.616 25.1065 330.616 154.297 -143.56 25.1065 -143.56 -274.544 GPRESSURE: 39762500 114.827 217.644 -34.1314 221.108 243.037 -235.788 35.2971 -198.184 -274.478 PRESSAVG: 39762500 -15.1172 18.7394 13.1151 18.7394 31.7026 24.0457 13.1151 24.0457 4.74042 GPRESSAVG: 39762500 -15.5218 17.6605 13.2987 18.7413 32.3931 22.4934 12.7031 24.0619 5.34172 TIMING: 39762500 CPU: 9932.02, 0.0092081/step Wall: 9932.02, 0.00920811/step, 26.1856 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39762500 1900.8352 10508.3808 6908.4897 85.0010 -81585.2852 663.1643 0.0000 0.0000 24374.3243 -37145.0899 309.7521 -61519.4142 -36971.4990 310.9464 13.5087 27.7952 348887.1095 7.1086 7.4044 LDB: ============= START OF LOAD BALANCING ============== 9934.48 LDB: ============== END OF LOAD BALANCING =============== 9934.48 LDB: =============== DONE WITH MIGRATION ================ 9934.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9934.85 LDB: Largest compute 1074 load 0.043702 is 13.3% of average load 0.329197 LDB: Average compute 0.011284 is 3.4% of average load 0.329197 LDB: TIME 9934.86 LOAD: AVG 0.329197 MAX 0.357984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9934.86 LOAD: AVG 0.329197 MAX 0.357984 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9934.86 LOAD: AVG 0.329197 MAX 0.347085 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9934.86 LDB: =============== DONE WITH MIGRATION ================ 9934.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 39763000 22.7194 192.925 13.387 192.925 406.761 253.617 13.387 253.617 -30.5848 GPRESSURE: 39763000 -6.68382 204.628 123.227 102.351 468.187 243.968 0.514961 348.364 -18.988 PRESSAVG: 39763000 -78.0335 18.2346 -62.5329 18.2346 81.1359 -34.6745 -62.5329 -34.6745 -25.1006 GPRESSAVG: 39763000 -77.2117 18.3326 -64.0983 18.6107 81.6102 -33.0356 -60.3233 -37.6504 -24.3398 TIMING: 39763000 CPU: 9936.64, 0.00924082/step Wall: 9936.64, 0.00924082/step, 26.2773 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39763000 1909.5229 10418.3116 6971.9449 94.6572 -81703.8712 739.6050 0.0000 0.0000 24536.1959 -37033.6337 311.8092 -61569.8296 -36858.8084 309.6497 132.9651 147.5051 349901.0261 -7.3327 -6.6471 PRESSURE: 39763500 150.388 154.318 -172.053 154.318 78.6027 -101.889 -172.053 -101.889 -29.0779 GPRESSURE: 39763500 231.478 148.795 -185.397 -94.083 125.865 -82.5342 -326.384 -71.7124 -91.132 PRESSAVG: 39763500 -59.4531 2.5609 -29.5375 2.5609 31.8617 19.2798 -29.5375 19.2798 22.0124 GPRESSAVG: 39763500 -59.6037 2.28381 -27.9122 0.945677 32.1253 18.2535 -29.1488 20.3956 22.3697 TIMING: 39763500 CPU: 9941.25, 0.00921631/step Wall: 9941.25, 0.00921631/step, 26.2063 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39763500 1901.2788 10331.7963 6950.1976 90.9728 -81541.1756 575.6518 0.0000 0.0000 24355.4167 -37335.8617 309.5118 -61691.2784 -37152.0595 310.1440 66.6377 88.7371 349765.0604 -1.8597 -1.7029 PRESSURE: 39764000 124.142 -231.421 49.9763 -231.421 84.5174 -78.8728 49.9763 -78.8728 1013.34 GPRESSURE: 39764000 136.684 -127.483 -91.6719 -461.243 237.065 -30.4154 -17.1889 -68.6767 975.763 PRESSAVG: 39764000 1.0591 -13.7433 -124.989 -13.7433 10.1269 -53.2757 -124.989 -53.2757 -10.0441 GPRESSAVG: 39764000 0.709359 -12.2148 -125.342 -14.2301 9.96514 -51.6351 -126.398 -53.2371 -12.6039 TIMING: 39764000 CPU: 9945.85, 0.00920814/step Wall: 9945.85, 0.00920814/step, 26.1818 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39764000 1806.9614 10224.6416 6872.7011 85.3468 -81453.3711 806.5742 0.0000 0.0000 24277.7895 -37379.3564 308.5253 -61657.1459 -37210.6127 308.5351 407.3332 449.8373 349621.9439 0.3806 -0.6431 LDB: ============= START OF LOAD BALANCING ============== 9949.24 LDB: ============== END OF LOAD BALANCING =============== 9949.24 LDB: =============== DONE WITH MIGRATION ================ 9949.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9949.61 LDB: Largest compute 282 load 0.040309 is 12.2% of average load 0.329269 LDB: Average compute 0.011274 is 3.4% of average load 0.329269 LDB: TIME 9949.62 LOAD: AVG 0.329269 MAX 0.358216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9949.62 LOAD: AVG 0.329269 MAX 0.358216 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9949.62 LOAD: AVG 0.329269 MAX 0.346449 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9949.62 LDB: =============== DONE WITH MIGRATION ================ 9949.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 39764500 401.177 -459.387 -397.423 -459.387 283.079 4.01346 -397.423 4.01346 -114.03 GPRESSURE: 39764500 292.451 -375.734 -324.989 -382.815 306.568 86.0909 -373.855 63.8631 11.4487 PRESSAVG: 39764500 -41.8244 -13.4467 -52.5692 -13.4467 17.7948 -35.666 -52.5692 -35.666 33.8286 GPRESSAVG: 39764500 -40.9525 -14.1101 -50.8931 -9.62788 15.7929 -37.707 -52.3762 -36.4838 33.742 TIMING: 39764500 CPU: 9950.5, 0.00930018/step Wall: 9950.5, 0.00930018/step, 26.4422 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39764500 1941.3981 10351.5634 6931.9645 84.5386 -81707.1551 730.9807 0.0000 0.0000 24274.6463 -37392.0635 308.4854 -61666.7098 -37207.8894 308.5743 190.0755 203.4892 349351.8604 3.2663 2.8608 WRITING COORDINATES TO DCD FILE AT STEP 39765000 WRITING COORDINATES TO RESTART FILE AT STEP 39765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39765000 -23.0443 120.522 178.169 120.522 -286.604 -144.418 178.169 -144.418 -134.35 GPRESSURE: 39765000 -48.6224 -15.8161 130.344 119.674 -153.078 19.7985 85.3075 -171.358 -166.413 PRESSAVG: 39765000 -25.8249 -18.7309 22.8292 -18.7309 -10.7541 -69.5486 22.8292 -69.5486 -5.90138 GPRESSAVG: 39765000 -23.5428 -18.2275 21.1431 -19.8263 -10.4534 -68.3059 23.584 -68.9892 -7.63921 TIMING: 39765000 CPU: 9955.16, 0.00931405/step Wall: 9955.16, 0.00931405/step, 26.4804 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39765000 1895.4727 10460.9365 6914.1047 88.9100 -81699.8206 623.0294 0.0000 0.0000 24393.9345 -37323.4328 310.0013 -61717.3672 -37139.2762 309.6005 -147.9995 -122.7047 349921.4516 -14.1601 -13.8785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39765000 PRESSURE: 39765500 164.848 -11.0712 393.587 -11.0712 157.365 -0.73892 393.587 -0.73892 -128.511 GPRESSURE: 39765500 270.451 23.9014 426.469 33.9954 151.046 33.457 250.57 -100.344 -141.832 PRESSAVG: 39765500 -67.7005 1.69872 -16.7726 1.69872 43.2931 2.38147 -16.7726 2.38147 9.12813 GPRESSAVG: 39765500 -68.5316 2.41528 -19.3905 2.66076 42.0008 2.93875 -17.0567 3.46298 10.2119 TIMING: 39765500 CPU: 9959.82, 0.00932475/step Wall: 9959.82, 0.00932475/step, 26.5095 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39765500 1873.8170 10430.3839 6859.7895 82.0275 -81660.9691 847.6468 0.0000 0.0000 24481.7013 -37085.6031 311.1166 -61567.3044 -36905.2320 309.1776 64.5675 93.2216 350096.3771 -5.0931 -5.4396 LDB: ============= START OF LOAD BALANCING ============== 9964.15 LDB: ============== END OF LOAD BALANCING =============== 9964.15 LDB: =============== DONE WITH MIGRATION ================ 9964.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9964.52 LDB: Largest compute 166 load 0.041729 is 12.6% of average load 0.329992 LDB: Average compute 0.011270 is 3.4% of average load 0.329992 LDB: TIME 9964.53 LOAD: AVG 0.329992 MAX 0.358217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9964.53 LOAD: AVG 0.329992 MAX 0.358217 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9964.53 LOAD: AVG 0.329992 MAX 0.347928 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9964.53 LDB: =============== DONE WITH MIGRATION ================ 9964.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 39766000 -394.915 -48.7983 -504.629 -48.7983 489.043 249.475 -504.629 249.475 1.46585 GPRESSURE: 39766000 -460.117 213.901 -419.299 -147.945 411.862 199.162 -667.667 236.116 190.591 PRESSAVG: 39766000 -27.0816 -32.3075 11.1832 -32.3075 12.8443 -13.5311 11.1832 -13.5311 26.9243 GPRESSAVG: 39766000 -27.5777 -31.719 12.9094 -32.9554 13.3219 -13.8069 11.3295 -11.3535 25.5604 TIMING: 39766000 CPU: 9964.49, 0.00932273/step Wall: 9964.49, 0.00932273/step, 26.5025 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39766000 1917.8623 10522.6843 6940.2970 94.2535 -81359.3368 544.4570 0.0000 0.0000 24499.7348 -36840.0480 311.3458 -61339.7828 -36659.7202 310.5604 31.8644 47.4452 349458.0858 4.2290 3.7682 PRESSURE: 39766500 598.325 -162.676 11.0923 -162.676 381.458 161.025 11.0923 161.025 248.006 GPRESSURE: 39766500 672.788 -222.843 18.3149 -118.144 420.714 -23.1063 -2.9273 153.983 144.586 PRESSAVG: 39766500 6.01615 -25.571 -20.8727 -25.571 -10.3646 -11.7567 -20.8727 -11.7567 -53.0169 GPRESSAVG: 39766500 6.61324 -24.0628 -21.3462 -26.9689 -10.4092 -12.4041 -21.1211 -11.3352 -53.3857 TIMING: 39766500 CPU: 9969.12, 0.00926996/step Wall: 9969.12, 0.00926996/step, 26.3511 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39766500 1869.5623 10462.0328 6913.3403 93.2627 -81503.0046 723.2899 0.0000 0.0000 24370.4033 -37071.1132 309.7023 -61441.5165 -36898.2396 311.0773 409.2632 412.6958 350578.4485 -19.1218 -19.0606 PRESSURE: 39767000 -28.5153 -162.967 2.05049 -162.967 178.633 351.465 2.05049 351.465 -34.8325 GPRESSURE: 39767000 -38.5291 -104.141 -44.1533 -202.021 203.635 326.008 -5.47011 119.203 31.7427 PRESSAVG: 39767000 -27.2448 -29.2593 58.8317 -29.2593 -0.743561 -18.214 58.8317 -18.214 24.9014 GPRESSAVG: 39767000 -26.3137 -27.9459 59.2489 -28.5206 -0.937922 -16.6615 57.8595 -20.2778 25.4329 TIMING: 39767000 CPU: 9973.75, 0.00926228/step Wall: 9973.75, 0.00926229/step, 26.328 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39767000 1859.2420 10619.0249 6909.7683 85.9581 -81409.1705 634.6502 0.0000 0.0000 24439.8108 -36860.7162 310.5843 -61300.5270 -36691.2069 309.9183 38.4284 65.6162 348930.4390 -1.0290 -0.6062 LDB: ============= START OF LOAD BALANCING ============== 9978.98 LDB: ============== END OF LOAD BALANCING =============== 9978.98 LDB: =============== DONE WITH MIGRATION ================ 9978.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9979.35 LDB: Largest compute 1184 load 0.042537 is 12.9% of average load 0.329648 LDB: Average compute 0.011268 is 3.4% of average load 0.329648 LDB: TIME 9979.35 LOAD: AVG 0.329648 MAX 0.353653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9979.35 LOAD: AVG 0.329648 MAX 0.353653 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9979.36 LOAD: AVG 0.329648 MAX 0.347148 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9979.36 LDB: =============== DONE WITH MIGRATION ================ 9979.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39767500 -417.621 30.8572 -68.0759 30.8572 168.159 -376.418 -68.0759 -376.418 122.865 GPRESSURE: 39767500 -281.628 -224.27 -41.6545 71.6976 171.927 -420.989 -38.9986 -512.262 63.9279 PRESSAVG: 39767500 -27.5289 26.5518 20.1633 26.5518 -11.9759 22.2734 20.1633 22.2734 -1.39822 GPRESSAVG: 39767500 -26.5375 25.6107 20.3967 28.0747 -13.4176 21.7996 21.1317 22.5949 1.17556 TIMING: 39767500 CPU: 9978.39, 0.00927566/step Wall: 9978.39, 0.00927565/step, 26.3648 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39767500 1912.5764 10444.0107 6844.4846 87.5678 -81445.4466 705.2582 0.0000 0.0000 24390.9836 -37060.5653 309.9638 -61451.5489 -36891.4472 310.5579 -42.1987 -15.2577 350393.0147 -13.6343 -12.9265 PRESSURE: 39768000 -146.836 98.6581 98.7365 98.6581 -17.4459 267.246 98.7365 267.246 368.88 GPRESSURE: 39768000 -86.3056 160.277 212.648 19.3534 -24.892 285.827 -65.6899 218.548 409.548 PRESSAVG: 39768000 -56.3121 13.4707 38.025 13.4707 63.4335 9.55598 38.025 9.55598 1.32129 GPRESSAVG: 39768000 -56.9869 13.2447 36.9706 15.0029 64.5374 8.58265 37.4059 11.1011 0.211074 TIMING: 39768000 CPU: 9983.02, 0.00925757/step Wall: 9983.02, 0.00925757/step, 26.3121 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39768000 1888.2190 10439.4509 6868.4714 81.5203 -81460.4498 737.2629 0.0000 0.0000 24364.6378 -37080.8876 309.6290 -61445.5254 -36911.8462 309.6294 68.1993 99.4500 349796.9749 2.8142 2.5872 PRESSURE: 39768500 -330.576 -174.081 -304.065 -174.081 -358.603 -26.6117 -304.065 -26.6117 -282.831 GPRESSURE: 39768500 -382.332 -192.283 -289.583 -275.184 -257.174 3.31216 -369.487 101.916 -292.525 PRESSAVG: 39768500 0.20859 -3.9392 -71.2325 -3.9392 -87.8081 40.4779 -71.2325 40.4779 18.7814 GPRESSAVG: 39768500 -0.347425 -4.16658 -70.2068 -4.49704 -86.9982 40.4761 -71.2202 38.6834 19.2645 TIMING: 39768500 CPU: 9987.63, 0.00921698/step Wall: 9987.63, 0.00921698/step, 26.1954 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39768500 1942.1731 10544.4086 6901.6958 80.6011 -81692.0335 686.6234 0.0000 0.0000 24292.6183 -37243.9132 308.7138 -61536.5315 -37067.6104 310.0838 -324.0036 -310.6768 350339.5706 -22.9393 -22.6937 LDB: ============= START OF LOAD BALANCING ============== 9993.77 LDB: ============== END OF LOAD BALANCING =============== 9993.77 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9993.77 LDB: ============= START OF LOAD BALANCING ============== 9994.14 LDB: Largest compute 3020 load 0.043795 is 13.3% of average load 0.329395 LDB: Average compute 0.011250 is 3.4% of average load 0.329395 LDB: TIME 9994.14 LOAD: AVG 0.329395 MAX 0.359434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 9994.15 LOAD: AVG 0.329395 MAX 0.359434 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 9994.15 LOAD: AVG 0.329395 MAX 0.347119 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 9994.15 LDB: =============== DONE WITH MIGRATION ================ 9994.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 39769000 276.953 -151.558 116.416 -151.558 60.026 170.934 116.416 170.934 -78.3596 GPRESSURE: 39769000 184.837 70.5934 -30.5493 -301.516 90.8767 111.74 135.734 -3.82287 40.7002 PRESSAVG: 39769000 -35.4905 -37.5077 -40.1985 -37.5077 58.0777 12.5413 -40.1985 12.5413 5.68188 GPRESSAVG: 39769000 -34.1153 -37.308 -41.6988 -38.1099 58.3303 12.123 -39.5477 12.3823 5.76173 TIMING: 39769000 CPU: 9992.25, 0.00924158/step Wall: 9992.25, 0.00924158/step, 26.2641 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39769000 1994.7521 10324.1021 6935.5735 105.6119 -81419.0519 583.9035 0.0000 0.0000 24226.8469 -37248.2618 307.8779 -61475.1087 -37081.4395 309.2883 86.2063 105.4713 349985.9479 9.4230 9.9923 PRESSURE: 39769500 406.097 54.9676 228.579 54.9676 408.571 -342.037 228.579 -342.037 -154.824 GPRESSURE: 39769500 201.3 443.306 252.478 128.877 528.903 -350.423 120.003 -275.851 43.5231 PRESSAVG: 39769500 -4.4772 -84.591 56.123 -84.591 53.7359 11.541 56.123 11.541 -32.0457 GPRESSAVG: 39769500 -5.49607 -82.9003 56.3954 -85.4747 53.8781 13.627 52.6152 13.9292 -30.9141 TIMING: 39769500 CPU: 9996.87, 0.00924145/step Wall: 9996.87, 0.00924145/step, 26.2624 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39769500 1959.1936 10401.3565 6895.7499 104.6847 -81703.2600 839.0762 0.0000 0.0000 24113.5766 -37389.6224 306.4385 -61503.1990 -37208.7540 308.6413 219.9480 257.9086 350183.2226 5.7377 5.8227 WRITING COORDINATES TO DCD FILE AT STEP 39770000 WRITING COORDINATES TO RESTART FILE AT STEP 39770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39770000 -3.43892 110.451 -270.032 110.451 -457.404 21.482 -270.032 21.482 541.618 GPRESSURE: 39770000 33.5824 97.6582 -424.07 -19.9465 -260.485 164.723 -266.076 65.8242 337.363 PRESSAVG: 39770000 -7.88002 12.1765 -49.0708 12.1765 38.148 38.8759 -49.0708 38.8759 -3.19519 GPRESSAVG: 39770000 -8.2595 12.9838 -48.5405 13.4713 37.2299 38.8837 -49.5203 35.943 -4.23415 TIMING: 39770000 CPU: 10001.7, 0.00960571/step Wall: 10001.7, 0.00960571/step, 27.2962 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39770000 1898.1890 10513.8893 6936.6707 86.9513 -81476.9415 503.4394 0.0000 0.0000 24377.0420 -37160.7598 309.7866 -61537.8018 -36980.6822 309.3175 26.9250 36.8201 350929.5444 9.0243 8.2454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39770000 PRESSURE: 39770500 665.536 -463.436 31.8932 -463.436 124.595 179.687 31.8932 179.687 195.276 GPRESSURE: 39770500 608.027 -426.36 -34.5123 -360.099 150.598 45.9931 253.278 131.357 272.741 PRESSAVG: 39770500 -19.3925 -46.8169 -12.8838 -46.8169 91.2273 -5.74537 -12.8838 -5.74537 30.7768 GPRESSAVG: 39770500 -19.7624 -45.9764 -12.2776 -45.2227 90.5989 -6.20435 -11.2836 -6.19045 30.0543 TIMING: 39770500 CPU: 10006.3, 0.00926348/step Wall: 10006.3, 0.00926348/step, 26.3224 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39770500 1899.5710 10659.6996 6913.0803 90.0062 -81692.0879 611.5699 0.0000 0.0000 24327.5856 -37190.5753 309.1581 -61518.1609 -37018.1653 310.5738 328.4691 343.7888 348536.3379 34.2039 33.6303 LDB: ============= START OF LOAD BALANCING ============== 10008.8 LDB: ============== END OF LOAD BALANCING =============== 10008.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10008.8 LDB: ============= START OF LOAD BALANCING ============== 10009.1 LDB: Largest compute 898 load 0.042089 is 12.8% of average load 0.328949 LDB: Average compute 0.011265 is 3.4% of average load 0.328949 LDB: TIME 10009.1 LOAD: AVG 0.328949 MAX 0.35722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10009.1 LOAD: AVG 0.328949 MAX 0.35722 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10009.1 LOAD: AVG 0.328949 MAX 0.346612 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10009.1 LDB: =============== DONE WITH MIGRATION ================ 10009.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39771000 -31.814 -379.603 -101.835 -379.603 -351.523 64.2915 -101.835 64.2915 220.402 GPRESSURE: 39771000 -7.78333 -365.484 -70.434 -187.147 -175.599 119.759 -107.272 53.266 55.4296 PRESSAVG: 39771000 58.2204 -32.1056 -42.2793 -32.1056 -46.8349 -71.7133 -42.2793 -71.7133 27.4227 GPRESSAVG: 39771000 57.0696 -29.6585 -43.0176 -33.3142 -47.2945 -72.8558 -43.3083 -69.4641 28.6416 TIMING: 39771000 CPU: 10011, 0.00930674/step Wall: 10011, 0.00930674/step, 26.4441 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39771000 1881.8655 10424.5834 6932.0332 97.8312 -81145.4633 388.9932 0.0000 0.0000 24232.0863 -37188.0706 307.9445 -61420.1568 -37022.1243 308.6819 -54.3117 -42.6509 351009.0955 12.9361 12.8055 PRESSURE: 39771500 -287.962 -83.4697 42.4762 -83.4697 304.342 -306.669 42.4762 -306.669 34.7646 GPRESSURE: 39771500 -244.761 87.6555 -6.64599 -80.2429 161.042 -79.7752 68.6768 -290.836 179.063 PRESSAVG: 39771500 24.3132 -42.0185 -8.93842 -42.0185 -5.78943 -47.8981 -8.93842 -47.8981 -38.1031 GPRESSAVG: 39771500 23.0745 -43.7233 -8.61401 -42.4628 -3.36263 -46.3097 -6.6053 -49.2662 -37.4505 TIMING: 39771500 CPU: 10015.6, 0.00929452/step Wall: 10015.6, 0.00929452/step, 26.408 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39771500 1961.0618 10341.7628 6933.8763 92.7168 -80994.6319 332.0292 0.0000 0.0000 24170.3908 -37162.7941 307.1605 -61333.1849 -36986.3519 309.5323 17.0485 31.7815 350692.9159 -6.5265 -5.9129 PRESSURE: 39772000 -143.179 -208.341 -103.307 -208.341 -273.878 -205.269 -103.307 -205.269 -606.822 GPRESSURE: 39772000 -167.352 -258.029 -230.503 -114.485 -230.467 -233.802 -68.1425 -107.478 -509.209 PRESSAVG: 39772000 59.4226 -29.344 -22.6955 -29.344 -26.0814 -1.73455 -22.6955 -1.73455 -14.6646 GPRESSAVG: 39772000 61.3961 -29.4546 -22.253 -30.8659 -23.5488 -3.1829 -23.3354 -1.90608 -15.5456 TIMING: 39772000 CPU: 10020.2, 0.00925585/step Wall: 10020.2, 0.00925585/step, 26.2969 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39772000 1840.7753 10444.6019 6930.1106 90.4217 -81236.6490 438.1467 0.0000 0.0000 24325.0489 -37167.5439 309.1259 -61492.5929 -36998.2703 309.4060 -341.2928 -302.3427 350719.6711 6.2256 7.4339 LDB: ============= START OF LOAD BALANCING ============== 10023.6 LDB: ============== END OF LOAD BALANCING =============== 10023.6 LDB: =============== DONE WITH MIGRATION ================ 10023.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10024 LDB: Largest compute 898 load 0.045161 is 13.7% of average load 0.329811 LDB: Average compute 0.011268 is 3.4% of average load 0.329811 LDB: TIME 10024 LOAD: AVG 0.329811 MAX 0.35429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10024 LOAD: AVG 0.329811 MAX 0.35429 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10024 LOAD: AVG 0.329811 MAX 0.347657 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10024 LDB: =============== DONE WITH MIGRATION ================ 10024 Info: useSync: 1 useProxySync: 0 PRESSURE: 39772500 -96.3252 -236.482 -175.687 -236.482 -291.049 -74.8867 -175.687 -74.8867 167.415 GPRESSURE: 39772500 -112.797 -137.614 34.6517 -128.017 -175.577 -79.8721 -11.2898 -95.2212 164.62 PRESSAVG: 39772500 21.5069 -5.26537 -60.4606 -5.26537 -38.3643 -17.8475 -60.4606 -17.8475 -14.3202 GPRESSAVG: 39772500 18.9198 -6.47858 -61.1306 -3.87683 -40.5296 -17.5214 -58.1808 -17.2869 -12.7197 TIMING: 39772500 CPU: 10024.9, 0.00926354/step Wall: 10024.9, 0.00926354/step, 26.3175 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39772500 1929.0243 10464.3962 6885.6386 85.3195 -81433.8563 613.0696 0.0000 0.0000 24229.7642 -37226.6438 307.9150 -61456.4080 -37055.0655 308.7188 -73.3197 -41.2512 351355.2694 -10.3926 -11.4431 PRESSURE: 39773000 25.2192 -50.3369 31.2787 -50.3369 140.116 -323.831 31.2788 -323.831 286.793 GPRESSURE: 39773000 48.7035 14.8339 -40.7553 46.1253 160.5 -298.04 75.0266 -307.872 338.281 PRESSAVG: 39773000 -39.7259 -17.8005 12.473 -17.8005 27.2839 37.7 12.473 37.7 45.5789 GPRESSAVG: 39773000 -38.5463 -20.3691 12.5656 -18.0952 26.7722 39.1513 11.4889 38.6393 44.0079 TIMING: 39773000 CPU: 10029.5, 0.00925794/step Wall: 10029.5, 0.00925794/step, 26.3003 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39773000 1874.6791 10348.3786 6950.9127 93.3387 -81085.6781 536.4000 0.0000 0.0000 24413.7541 -36868.2150 310.2532 -61281.9691 -36691.1738 309.9501 150.7092 182.4947 351357.8180 11.0457 10.7446 PRESSURE: 39773500 -99.3815 11.4972 294.74 11.4972 -264.437 23.3496 294.74 23.3496 638.597 GPRESSURE: 39773500 -91.6091 76.9952 271.369 63.8724 -82.5096 54.6208 209.78 94.5325 599.404 PRESSAVG: 39773500 19.0274 70.5753 -19.7111 70.5753 0.821671 -64.7689 -19.7111 -64.7689 12.1904 GPRESSAVG: 39773500 19.0783 70.9235 -18.3802 71.9582 0.333186 -66.0538 -20.4985 -65.4386 13.0804 TIMING: 39773500 CPU: 10034.1, 0.00925688/step Wall: 10034.1, 0.00925688/step, 26.296 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39773500 1892.8393 10349.6801 6904.6600 98.7204 -81279.2763 715.8087 0.0000 0.0000 24558.6965 -36758.8712 312.0951 -61317.5676 -36579.9720 309.8524 91.5929 141.7618 352086.9674 10.6798 10.8306 LDB: ============= START OF LOAD BALANCING ============== 10038.4 LDB: ============== END OF LOAD BALANCING =============== 10038.4 LDB: =============== DONE WITH MIGRATION ================ 10038.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10038.8 LDB: Largest compute 3084 load 0.042371 is 12.9% of average load 0.328956 LDB: Average compute 0.011259 is 3.4% of average load 0.328956 LDB: TIME 10038.8 LOAD: AVG 0.328956 MAX 0.363037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10038.8 LOAD: AVG 0.328956 MAX 0.363037 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10038.8 LOAD: AVG 0.328956 MAX 0.346646 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10038.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10038.8 PRESSURE: 39774000 93.0818 188.098 408.996 188.098 -18.7061 -204.846 408.996 -204.846 485.349 GPRESSURE: 39774000 -41.9061 -39.2608 297.711 192.389 -22.9394 -169.298 484.341 -449.285 668.537 PRESSAVG: 39774000 5.71958 -1.39216 20.1737 -1.39216 -69.7414 -8.86333 20.1737 -8.86333 4.66247 GPRESSAVG: 39774000 5.74968 -1.03199 21.0589 -3.18909 -67.3776 -10.2804 20.043 -8.49811 3.17055 TIMING: 39774000 CPU: 10038.8, 0.00935167/step Wall: 10038.8, 0.00935167/step, 26.5639 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39774000 1919.1159 10559.0925 6878.3375 91.2347 -81276.4548 381.7439 0.0000 0.0000 24348.9671 -37097.9633 309.4298 -61446.9304 -36922.2096 310.1238 186.5751 201.2306 350845.5552 -19.7864 -19.4858 PRESSURE: 39774500 346.937 -2.30232 333.636 -2.30232 -334.742 -44.2184 333.636 -44.2184 -166.549 GPRESSURE: 39774500 262.038 -71.9662 359.851 -98.2057 -247.285 -158.398 145.595 -155.485 -131.473 PRESSAVG: 39774500 1.9445 -13.067 -1.73555 -13.067 23.7681 -56.0991 -1.73555 -56.0991 -3.72961 GPRESSAVG: 39774500 4.30247 -12.593 -2.48947 -14.0336 24.2975 -56.1275 -0.572895 -55.7813 -2.97914 TIMING: 39774500 CPU: 10043.5, 0.00932009/step Wall: 10043.5, 0.00932009/step, 26.4729 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39774500 1925.6775 10432.3980 6929.8515 83.9839 -81473.8983 587.2485 0.0000 0.0000 24552.3370 -36962.4019 312.0143 -61514.7389 -36783.6752 310.4849 -51.4510 -38.9066 349480.7485 7.3276 8.5403 WRITING COORDINATES TO DCD FILE AT STEP 39775000 WRITING COORDINATES TO RESTART FILE AT STEP 39775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39775000 -410.809 18.0889 132.254 18.0889 271.767 -287.198 132.254 -287.198 -44.8805 GPRESSURE: 39775000 -266.545 134.548 66.6459 50.0945 168.637 -265.735 119.622 -220.437 -57.9447 PRESSAVG: 39775000 71.1847 -1.76244 -20.068 -1.76244 9.56946 -64.0046 -20.068 -64.0046 5.43024 GPRESSAVG: 39775000 70.7905 -1.52568 -17.7807 0.31231 9.5265 -64.7429 -21.1772 -62.1949 6.98585 TIMING: 39775000 CPU: 10048.1, 0.00925111/step Wall: 10048.1, 0.00925112/step, 26.2757 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39775000 1887.1659 10292.2906 6927.2745 94.1099 -81211.0368 682.7330 0.0000 0.0000 24400.0184 -36927.4444 310.0786 -61327.4628 -36750.2248 311.3678 -61.3076 -51.9506 351611.5426 28.7281 29.1010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39775000 LDB: ============= START OF LOAD BALANCING ============== 10053.3 LDB: ============== END OF LOAD BALANCING =============== 10053.3 LDB: =============== DONE WITH MIGRATION ================ 10053.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10053.7 LDB: Largest compute 1972 load 0.042048 is 12.8% of average load 0.328784 LDB: Average compute 0.011239 is 3.4% of average load 0.328784 LDB: TIME 10053.7 LOAD: AVG 0.328784 MAX 0.36263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10053.7 LOAD: AVG 0.328784 MAX 0.36263 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10053.7 LOAD: AVG 0.328784 MAX 0.346541 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10053.7 LDB: =============== DONE WITH MIGRATION ================ 10053.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39775500 -474.047 -66.1246 -474.957 -66.1246 200.224 51.8766 -474.957 51.8766 -783.814 GPRESSURE: 39775500 -512.618 -128.943 -540.959 -34.0334 328.324 115.524 -341.34 -104.836 -784.406 PRESSAVG: 39775500 -31.8835 -20.9339 -4.85432 -20.9339 43.0728 -75.716 -4.85432 -75.716 -30.7282 GPRESSAVG: 39775500 -32.0663 -20.5227 -7.22178 -20.4252 42.8105 -75.3264 -2.74265 -76.0067 -30.9245 TIMING: 39775500 CPU: 10052.7, 0.00929937/step Wall: 10052.7, 0.00929937/step, 26.4115 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39775500 1844.5284 10391.7038 6875.9935 80.8932 -81270.5556 516.5091 0.0000 0.0000 24511.6861 -37049.2415 311.4977 -61560.9277 -36880.2635 309.6154 -352.5456 -322.9000 350377.8335 -6.5130 -6.7268 PRESSURE: 39776000 -810.839 74.0057 -129.752 74.0057 -457.884 -425.078 -129.752 -425.078 -199.12 GPRESSURE: 39776000 -760.472 -61.8989 -192.767 167.532 -356.407 -269.198 -31.7437 -377.293 -224.556 PRESSAVG: 39776000 -5.96985 -43.9253 -27.031 -43.9253 13.7728 -13.5645 -27.031 -13.5645 -8.82373 GPRESSAVG: 39776000 -4.37449 -43.2489 -24.723 -43.9566 14.1693 -12.764 -27.3727 -15.9247 -9.52845 TIMING: 39776000 CPU: 10057.4, 0.00924454/step Wall: 10057.4, 0.00924454/step, 26.2545 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39776000 1833.7041 10405.6098 6947.4821 94.6337 -81203.0074 392.7242 0.0000 0.0000 24332.4129 -37196.4406 309.2195 -61528.8535 -37019.3801 309.2152 -489.2810 -447.1454 350547.9658 -0.3403 0.0888 PRESSURE: 39776500 -258.853 -210.279 182.48 -210.279 -254.318 -67.0759 182.48 -67.0759 -206.788 GPRESSURE: 39776500 -275.413 -143.233 283.036 -11.9221 -83.2263 -36.3059 55.2132 -101.511 -255.952 PRESSAVG: 39776500 -42.3354 -65.6248 -3.46642 -65.6248 32.2125 -48.2792 -3.46642 -48.2792 32.6624 GPRESSAVG: 39776500 -42.4175 -65.2569 -2.60001 -64.5894 31.3177 -48.6222 -3.52225 -48.7848 31.2508 TIMING: 39776500 CPU: 10062, 0.00924729/step Wall: 10062, 0.00924729/step, 26.261 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39776500 1912.1970 10576.6956 6927.0103 97.0884 -81269.3308 316.6351 0.0000 0.0000 24506.1381 -36933.5664 311.4272 -61439.7044 -36763.4490 310.1536 -239.9865 -204.8638 349450.2586 7.5132 6.7170 LDB: ============= START OF LOAD BALANCING ============== 10068.2 LDB: ============== END OF LOAD BALANCING =============== 10068.2 LDB: =============== DONE WITH MIGRATION ================ 10068.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10068.5 LDB: Largest compute 898 load 0.042492 is 12.9% of average load 0.328504 LDB: Average compute 0.011266 is 3.4% of average load 0.328504 LDB: TIME 10068.5 LOAD: AVG 0.328504 MAX 0.356938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10068.5 LOAD: AVG 0.328504 MAX 0.356938 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10068.5 LOAD: AVG 0.328504 MAX 0.346321 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10068.5 LDB: =============== DONE WITH MIGRATION ================ 10068.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39777000 -148.516 191.75 -84.9656 191.75 -166.258 90.9502 -84.9656 90.9502 106.233 GPRESSURE: 39777000 -92.536 91.7624 -34.6649 159.662 -174.812 270.238 3.65389 64.4797 119.366 PRESSAVG: 39777000 -7.0023 -19.1767 12.9163 -19.1767 -7.71569 -19.15 12.9163 -19.15 15.8352 GPRESSAVG: 39777000 -4.83945 -18.7716 14.4417 -20.0665 -8.48193 -19.1953 12.6386 -18.6942 15.152 TIMING: 39777000 CPU: 10066.6, 0.00933242/step Wall: 10066.6, 0.00933242/step, 26.5015 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39777000 1880.8802 10393.6658 6903.8136 96.5254 -81118.3455 571.7157 0.0000 0.0000 24269.1875 -37002.5575 308.4160 -61271.7449 -36825.2690 310.3025 -69.5135 -49.3272 350552.4466 0.3724 0.6102 PRESSURE: 39777500 343.44 -52.1638 -323.486 -52.1638 36.7215 393.057 -323.486 393.057 -64.6899 GPRESSURE: 39777500 304.85 65.087 -338.82 -250.106 -15.369 282.14 -401.052 208.398 64.156 PRESSAVG: 39777500 6.4602 -82.6217 -32.5596 -82.6217 -5.27687 67.0835 -32.5596 67.0835 5.40199 GPRESSAVG: 39777500 6.2631 -81.0753 -32.48 -82.3453 -2.88087 67.3459 -30.5695 65.4075 5.53392 TIMING: 39777500 CPU: 10071.3, 0.00924484/step Wall: 10071.3, 0.00924484/step, 26.2515 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39777500 1915.4348 10486.9335 6893.9769 94.9705 -81261.8433 653.2572 0.0000 0.0000 24414.5892 -36802.6812 310.2638 -61217.2704 -36636.7458 309.9753 105.1573 117.8791 349983.8635 2.1951 2.9720 PRESSURE: 39778000 -63.9043 -124.742 -185.04 -124.742 -353.649 -369.938 -185.04 -369.938 80.2619 GPRESSURE: 39778000 24.0877 49.589 95.1801 -45.967 -302.563 -365.789 -286.385 -359.053 3.12177 PRESSAVG: 39778000 -42.92 -107.798 -10.0807 -107.798 55.2265 -4.45102 -10.0807 -4.45102 -8.39917 GPRESSAVG: 39778000 -43.5289 -106.958 -12.402 -107.36 55.9624 -5.17373 -10.8695 -4.03621 -8.57228 TIMING: 39778000 CPU: 10075.9, 0.00925154/step Wall: 10075.9, 0.00925154/step, 26.2692 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39778000 1912.0531 10562.4452 6891.7789 96.0273 -81287.5418 431.7996 0.0000 0.0000 24626.4640 -36766.9737 312.9563 -61393.4377 -36586.6017 311.3336 -112.4306 -91.7844 350045.8629 1.3025 1.2871 PRESSURE: 39778500 334.302 -14.7165 -160.27 -14.7165 -322.628 279.725 -160.27 279.725 391.101 GPRESSURE: 39778500 213.05 -84.5486 -72.4659 -135.88 -280.552 404.503 -71.3316 174.624 459.283 PRESSAVG: 39778500 -28.5108 -31.5041 -41.6318 -31.5041 -38.1064 -30.1822 -41.6318 -30.1822 -14.9514 GPRESSAVG: 39778500 -28.4616 -31.436 -39.289 -32.1011 -37.3496 -30.9959 -38.9138 -30.1285 -14.5106 TIMING: 39778500 CPU: 10080.5, 0.00921675/step Wall: 10080.5, 0.00921675/step, 26.1692 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39778500 1876.9777 10459.2278 6912.2102 100.7832 -81106.1236 386.9507 0.0000 0.0000 24408.5739 -36961.4001 310.1873 -61369.9741 -36781.2566 310.5455 134.2585 130.5938 349619.4077 -27.1895 -26.7739 LDB: ============= START OF LOAD BALANCING ============== 10083 LDB: ============== END OF LOAD BALANCING =============== 10083 LDB: =============== DONE WITH MIGRATION ================ 10083 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10083.3 LDB: Largest compute 854 load 0.040513 is 12.3% of average load 0.330101 LDB: Average compute 0.011282 is 3.4% of average load 0.330101 LDB: TIME 10083.3 LOAD: AVG 0.330101 MAX 0.360149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10083.3 LOAD: AVG 0.330101 MAX 0.360149 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10083.3 LOAD: AVG 0.330101 MAX 0.347847 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10083.3 LDB: =============== DONE WITH MIGRATION ================ 10083.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39779000 -433.745 -261.362 -212.992 -261.362 351.151 -5.88186 -212.992 -5.88186 222.466 GPRESSURE: 39779000 -311.116 -216.753 -321.912 -185.121 288.102 104.981 -264.502 -126.59 208.027 PRESSAVG: 39779000 -37.422 -62.5488 16.1163 -62.5488 76.2658 -93.4431 16.1163 -93.4431 -6.52996 GPRESSAVG: 39779000 -36.003 -63.5938 14.5171 -62.1153 75.8697 -90.4807 17.1612 -93.8135 -5.55701 TIMING: 39779000 CPU: 10085.1, 0.0092619/step Wall: 10085.1, 0.0092619/step, 26.2961 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39779000 1904.1994 10413.7470 6897.8282 85.1365 -81459.5712 566.3197 0.0000 0.0000 24446.4565 -37145.8840 310.6688 -61592.3405 -36966.8731 309.5730 46.6240 61.6711 352231.1912 10.7713 11.4366 PRESSURE: 39779500 -554.435 7.28988 219.131 7.28988 -350.472 -432.61 219.131 -432.61 282.886 GPRESSURE: 39779500 -494.361 29.2448 109.452 207.375 -334.344 -496.841 162.73 -577.904 264.145 PRESSAVG: 39779500 -77.8254 -23.7793 -21.4525 -23.7793 19.029 -74.686 -21.4525 -74.686 -20.3885 GPRESSAVG: 39779500 -79.084 -23.4734 -19.1865 -24.8544 19.6423 -72.816 -21.1429 -75.5801 -19.96 TIMING: 39779500 CPU: 10089.7, 0.00918861/step Wall: 10089.7, 0.00918861/step, 26.0867 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39779500 1925.9457 10459.9007 6960.4611 100.7979 -81535.6702 602.9909 0.0000 0.0000 24428.4569 -37057.1171 310.4400 -61485.5739 -36878.2151 309.5458 -207.3407 -188.1868 351254.7805 -26.3950 -26.4673 WRITING COORDINATES TO DCD FILE AT STEP 39780000 WRITING COORDINATES TO RESTART FILE AT STEP 39780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39780000 -326.925 -20.7788 -9.02189 -20.7788 -684.233 -48.5338 -9.02189 -48.5338 -676.29 GPRESSURE: 39780000 -225.772 -18.2047 -14.8842 90.7884 -771.491 -83.2614 -282.273 -99.0603 -628.427 PRESSAVG: 39780000 -18.666 -105.422 -40.3502 -105.422 41.4733 -39.1844 -40.3502 -39.1844 -0.451956 GPRESSAVG: 39780000 -17.7909 -105.789 -40.9192 -106.475 43.5966 -40.2936 -41.6085 -37.9375 -1.43139 TIMING: 39780000 CPU: 10094.3, 0.00924694/step Wall: 10094.3, 0.00924694/step, 26.251 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39780000 1976.1577 10472.2177 6981.6293 76.5445 -81350.5924 470.0784 0.0000 0.0000 24422.5180 -36951.4469 310.3645 -61373.9648 -36770.6985 310.9868 -562.4828 -541.8967 350114.0553 7.4518 8.1248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39780000 LDB: ============= START OF LOAD BALANCING ============== 10097.7 LDB: ============== END OF LOAD BALANCING =============== 10097.7 LDB: =============== DONE WITH MIGRATION ================ 10097.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10098.1 LDB: Largest compute 1884 load 0.042201 is 12.8% of average load 0.329937 LDB: Average compute 0.011268 is 3.4% of average load 0.329937 LDB: TIME 10098.1 LOAD: AVG 0.329937 MAX 0.360083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10098.1 LOAD: AVG 0.329937 MAX 0.360083 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10098.1 LOAD: AVG 0.329937 MAX 0.34779 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10098.1 LDB: =============== DONE WITH MIGRATION ================ 10098.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39780500 -345.586 32.0354 -183.092 32.0354 -30.6163 25.4285 -183.092 25.4285 -387.771 GPRESSURE: 39780500 -438.561 -94.7592 -117.326 -14.9372 26.4236 -91.6489 -226.209 -37.1833 -333.283 PRESSAVG: 39780500 -11.0344 -58.484 -7.07163 -58.484 13.0981 63.901 -7.07163 63.901 -19.9749 GPRESSAVG: 39780500 -11.9513 -60.1616 -6.81251 -58.0278 16.361 63.5597 -5.70564 62.7664 -19.9155 TIMING: 39780500 CPU: 10099, 0.00930972/step Wall: 10099, 0.00930972/step, 26.428 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39780500 1882.4186 10495.8805 6932.8455 76.4710 -81625.8231 620.3381 0.0000 0.0000 24596.2752 -37021.5942 312.5727 -61617.8694 -36838.1882 309.8680 -254.6576 -248.4736 350023.7144 -5.9704 -5.1686 PRESSURE: 39781000 59.816 370.07 228.313 370.07 212.29 46.5119 228.313 46.5119 229.889 GPRESSURE: 39781000 222.099 235.315 54.8034 212.158 222.325 84.4567 114.842 -93.8202 146.971 PRESSAVG: 39781000 5.7828 18.6934 -22.2288 18.6934 35.1093 36.5439 -22.2288 36.5439 19.049 GPRESSAVG: 39781000 7.78932 16.3243 -23.5223 17.5195 34.812 36.1759 -21.814 36.4921 18.0538 TIMING: 39781000 CPU: 10103.6, 0.00928608/step Wall: 10103.6, 0.00928608/step, 26.3596 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39781000 1923.9418 10496.6133 6957.1001 97.8187 -81604.5163 733.8936 0.0000 0.0000 24519.5814 -36875.5675 311.5980 -61395.1489 -36703.8342 311.2842 167.3318 197.1315 348947.5471 19.9804 20.2184 PRESSURE: 39781500 91.4734 264.181 -7.12642 264.181 410.75 -194.699 -7.12642 -194.699 172.684 GPRESSURE: 39781500 115.99 207.979 -44.3757 221.214 340.444 -322.671 -63.6993 -178.343 136.694 PRESSAVG: 39781500 34.4618 30.0049 -43.9663 30.0049 -17.7437 -10.0048 -43.9663 -10.0048 -0.191829 GPRESSAVG: 39781500 32.6053 29.3011 -42.5207 30.344 -18.3297 -7.34469 -42.3869 -10.2763 -1.98343 TIMING: 39781500 CPU: 10108.2, 0.0091855/step Wall: 10108.2, 0.0091855/step, 26.0728 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39781500 1870.1343 10448.8874 6933.1037 103.4827 -81509.3032 437.7330 0.0000 0.0000 24564.8355 -37151.1266 312.1731 -61715.9622 -36968.1542 310.8211 224.9689 197.7095 348404.0817 5.5088 4.0974 LDB: ============= START OF LOAD BALANCING ============== 10112.5 LDB: ============== END OF LOAD BALANCING =============== 10112.5 LDB: =============== DONE WITH MIGRATION ================ 10112.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10112.9 LDB: Largest compute 1734 load 0.041142 is 12.5% of average load 0.329407 LDB: Average compute 0.011249 is 3.4% of average load 0.329407 LDB: TIME 10112.9 LOAD: AVG 0.329407 MAX 0.356397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10112.9 LOAD: AVG 0.329407 MAX 0.356397 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10112.9 LOAD: AVG 0.329407 MAX 0.347133 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10112.9 LDB: =============== DONE WITH MIGRATION ================ 10112.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39782000 92.1255 -31.4446 136.833 -31.4446 -160.243 533.641 136.833 533.641 134.349 GPRESSURE: 39782000 74.0491 34.5252 168.942 39.1574 -186.307 625.911 121.836 499.482 253.906 PRESSAVG: 39782000 126.598 43.1054 23.309 43.1054 -56.3858 12.0571 23.309 12.0571 11.1142 GPRESSAVG: 39782000 126.851 43.3142 25.4942 45.8961 -56.4173 10.9182 22.178 12.4081 10.1404 TIMING: 39782000 CPU: 10112.8, 0.00921447/step Wall: 10112.8, 0.00921447/step, 26.1537 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39782000 1915.6960 10485.0957 6884.7872 79.6764 -81389.7088 630.6264 0.0000 0.0000 24451.0982 -36942.7288 310.7277 -61393.8270 -36764.8636 310.8404 22.0769 47.2162 350049.2904 27.1088 26.8579 PRESSURE: 39782500 -443.89 69.7834 -137.891 69.7834 -74.8971 -173.272 -137.891 -173.272 -797.537 GPRESSURE: 39782500 -417.247 -10.5906 -209.759 136.328 -53.6665 -243.349 103.805 -98.9809 -782.75 PRESSAVG: 39782500 50.2185 75.1522 -33.7757 75.1522 8.75587 4.46163 -33.7757 4.46163 -13.2521 GPRESSAVG: 39782500 49.0486 75.6611 -35.3037 74.8286 10.0044 6.22413 -34.2841 2.03435 -15.2926 TIMING: 39782500 CPU: 10117.5, 0.00928515/step Wall: 10117.5, 0.00928515/step, 26.3531 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39782500 1949.4616 10381.0299 6866.0419 98.0189 -81197.9685 389.7974 0.0000 0.0000 24550.8511 -36962.7676 311.9954 -61513.6187 -36770.3306 311.6949 -438.7748 -417.8881 350386.5150 15.2408 14.5868 PRESSURE: 39783000 -141.865 -2.20774 75.1154 -2.20774 -309.269 361.041 75.1154 361.041 171.626 GPRESSURE: 39783000 70.9437 36.4416 -188.487 2.56781 -364.356 245.964 -153.498 216.908 89.3142 PRESSAVG: 39783000 -45.0633 66.995 7.89624 66.995 40.4697 -23.2288 7.89624 -23.2288 -8.6182 GPRESSAVG: 39783000 -44.1661 66.5571 5.83319 68.8336 40.1867 -22.6517 6.85554 -22.7435 -8.49925 TIMING: 39783000 CPU: 10122.1, 0.00922108/step Wall: 10122.1, 0.00922108/step, 26.1699 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39783000 1904.3171 10376.7457 6866.4875 92.6561 -81395.4755 598.6318 0.0000 0.0000 24528.6355 -37028.0019 311.7131 -61556.6374 -36846.7474 310.2626 -93.1692 -68.0328 350571.5849 -4.4039 -4.1596 LDB: ============= START OF LOAD BALANCING ============== 10127.3 LDB: ============== END OF LOAD BALANCING =============== 10127.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10127.3 LDB: ============= START OF LOAD BALANCING ============== 10127.7 LDB: Largest compute 3317 load 0.040908 is 12.4% of average load 0.328750 LDB: Average compute 0.011263 is 3.4% of average load 0.328750 LDB: TIME 10127.7 LOAD: AVG 0.32875 MAX 0.359764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10127.7 LOAD: AVG 0.32875 MAX 0.359764 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10127.7 LOAD: AVG 0.32875 MAX 0.346286 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10127.7 LDB: =============== DONE WITH MIGRATION ================ 10127.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39783500 104.167 85.2859 -51.2992 85.2859 291.4 -244.528 -51.2992 -244.528 -203.107 GPRESSURE: 39783500 151.787 -85.1904 -114.26 -18.1853 371.825 -162.47 -250.552 -175.639 -289.903 PRESSAVG: 39783500 60.2915 3.84782 6.78211 3.84782 -20.5002 -78.0447 6.78211 -78.0447 -7.16565 GPRESSAVG: 39783500 61.7143 5.55411 11.0425 1.62667 -20.1762 -79.3605 5.53312 -77.3679 -8.48628 TIMING: 39783500 CPU: 10126.7, 0.00925522/step Wall: 10126.7, 0.00925522/step, 26.2655 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39783500 1927.5221 10505.5165 6959.7741 100.0481 -81262.5782 536.5896 0.0000 0.0000 24623.0106 -36610.1171 312.9124 -61233.1277 -36431.5900 311.7489 64.1534 77.9030 349779.5451 10.8752 11.0173 PRESSURE: 39784000 158.779 14.2075 -170.897 14.2075 106.307 220.935 -170.897 220.935 -678.852 GPRESSURE: 39784000 189.627 -5.7198 -240.418 180.902 -19.0298 -18.2145 120.434 288.697 -562.246 PRESSAVG: 39784000 -30.4474 -67.821 -45.6216 -67.821 -29.4071 -19.1128 -45.6216 -19.1128 -29.4246 GPRESSAVG: 39784000 -32.4361 -70.0029 -46.8302 -66.4879 -29.9799 -20.0384 -43.0355 -18.4183 -30.2386 TIMING: 39784000 CPU: 10131.3, 0.00922146/step Wall: 10131.3, 0.00922146/step, 26.1685 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39784000 1857.7639 10423.5413 7008.3347 79.8421 -81398.6610 713.9807 0.0000 0.0000 24414.1927 -36901.0056 310.2587 -61315.1984 -36738.1976 311.0644 -137.9220 -130.5494 350489.1510 -29.7597 -30.8848 PRESSURE: 39784500 257.472 96.1537 -120.18 96.1537 -5.2068 24.3313 -120.18 24.3313 -617.609 GPRESSURE: 39784500 367.028 -23.224 -90.525 232.897 -177.975 180.273 11.7667 159.921 -531.323 PRESSAVG: 39784500 -1.8794 40.8918 24.6509 40.8918 -54.0065 22.2428 24.6509 22.2428 -14.2579 GPRESSAVG: 39784500 -2.68686 43.0478 24.3225 40.2439 -54.2526 23.7024 23.794 22.8556 -14.3375 TIMING: 39784500 CPU: 10136, 0.00925382/step Wall: 10136, 0.00925382/step, 26.259 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39784500 1956.9026 10497.8554 6864.8610 97.4889 -81232.1223 515.4178 0.0000 0.0000 24681.1784 -36618.4183 313.6516 -61299.5966 -36434.6811 311.9154 -121.7811 -114.0901 350481.6180 -23.3813 -23.7590 LDB: ============= START OF LOAD BALANCING ============== 10142.1 LDB: ============== END OF LOAD BALANCING =============== 10142.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10142.1 LDB: ============= START OF LOAD BALANCING ============== 10142.5 LDB: Largest compute 3084 load 0.041841 is 12.8% of average load 0.328044 LDB: Average compute 0.011201 is 3.4% of average load 0.328044 LDB: TIME 10142.5 LOAD: AVG 0.328044 MAX 0.357193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10142.5 LOAD: AVG 0.328044 MAX 0.357193 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10142.5 LOAD: AVG 0.328044 MAX 0.344731 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10142.5 LDB: =============== DONE WITH MIGRATION ================ 10142.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39785000 WRITING COORDINATES TO RESTART FILE AT STEP 39785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39785000 -32.3944 82.3977 40.4007 82.3977 -360.211 -290.075 40.4007 -290.075 91.4239 GPRESSURE: 39785000 -63.4108 12.9072 146.236 38.4325 -385.546 -205.643 -118.239 -467.04 170.408 PRESSAVG: 39785000 23.3038 -6.33648 -2.12746 -6.33648 -39.1874 6.65651 -2.12746 6.65651 -18.398 GPRESSAVG: 39785000 24.7708 -4.87977 -2.37478 -8.84291 -37.8799 6.71204 -1.48261 6.1914 -19.0649 TIMING: 39785000 CPU: 10140.6, 0.00932591/step Wall: 10140.6, 0.00932592/step, 26.4623 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39785000 1875.3965 10546.3301 6873.9836 95.1397 -81444.5123 672.0892 0.0000 0.0000 24517.1669 -36864.4063 311.5673 -61381.5732 -36688.8414 312.1391 -100.3937 -92.8495 350715.8462 -11.4272 -10.7247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39785000 PRESSURE: 39785500 -74.6644 50.5258 149.329 50.5258 25.2204 108.695 149.329 108.695 -216.425 GPRESSURE: 39785500 -104.048 72.1639 97.7527 163.877 157.757 160.774 -45.865 68.9331 -289.457 PRESSAVG: 39785500 11.346 -63.3575 -15.8933 -63.3575 6.34486 7.67807 -15.8933 7.67807 24.5097 GPRESSAVG: 39785500 11.1373 -64.5373 -14.6289 -63.9292 6.26119 6.9771 -15.8237 8.39509 23.954 TIMING: 39785500 CPU: 10145.2, 0.00924182/step Wall: 10145.2, 0.00924182/step, 26.2224 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39785500 1900.5418 10472.5594 6885.1188 102.3967 -81723.3265 623.5336 0.0000 0.0000 24494.5464 -37244.6297 311.2799 -61739.1761 -37063.5554 310.6525 -88.6230 -78.5829 349800.0291 14.0669 13.7842 PRESSURE: 39786000 -96.0292 128.321 -268.737 128.321 -319.846 -106.854 -268.737 -106.854 -242.681 GPRESSURE: 39786000 89.9994 58.8433 -235.879 98.3252 -397.426 -196.015 -138.346 54.0697 -361.387 PRESSAVG: 39786000 17.1906 -9.36315 59.2884 -9.36315 -17.0665 -85.0921 59.2884 -85.0921 -0.967313 GPRESSAVG: 39786000 17.869 -10.9602 58.3942 -10.1902 -16.3805 -84.5665 59.8272 -84.6852 -1.19857 TIMING: 39786000 CPU: 10149.8, 0.00920011/step Wall: 10149.8, 0.0092001/step, 26.1027 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39786000 1916.0625 10329.1425 6894.9645 97.9672 -81498.1296 611.4971 0.0000 0.0000 24584.9336 -37063.5623 312.4285 -61648.4959 -36874.1393 310.4142 -219.5188 -222.9378 349426.5173 -0.2811 0.0966 PRESSURE: 39786500 363.989 -163.046 -37.423 -163.046 39.3441 -268.467 -37.423 -268.467 897.742 GPRESSURE: 39786500 487.374 -135.969 -26.1819 -179.612 33.7427 -234.354 55.919 -379.014 838.842 PRESSAVG: 39786500 1.59626 3.56138 66.94 3.56138 4.76603 -23.5778 66.94 -23.5778 -0.981471 GPRESSAVG: 39786500 -0.161757 4.43147 70.1138 3.86983 7.15778 -23.1166 65.997 -23.8784 -1.75164 TIMING: 39786500 CPU: 10154.5, 0.00925263/step Wall: 10154.5, 0.00925263/step, 26.2505 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39786500 1881.9758 10573.9791 6881.3408 88.3192 -81696.5740 814.5925 0.0000 0.0000 24303.5336 -37152.8328 308.8525 -61456.3665 -36976.9450 310.4567 433.6918 453.3194 349581.3535 1.7936 1.7481 LDB: ============= START OF LOAD BALANCING ============== 10156.9 LDB: ============== END OF LOAD BALANCING =============== 10156.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10156.9 LDB: ============= START OF LOAD BALANCING ============== 10157.3 LDB: Largest compute 454 load 0.041525 is 12.6% of average load 0.329977 LDB: Average compute 0.011282 is 3.4% of average load 0.329977 LDB: TIME 10157.3 LOAD: AVG 0.329977 MAX 0.355795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10157.3 LOAD: AVG 0.329977 MAX 0.355795 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10157.3 LOAD: AVG 0.329977 MAX 0.347835 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10157.3 LDB: =============== DONE WITH MIGRATION ================ 10157.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39787000 -120.471 -157.64 -88.7094 -157.64 36.5646 -177.413 -88.7094 -177.413 -31.7652 GPRESSURE: 39787000 -121.544 12.8754 -11.066 -126.062 3.75169 -79.0091 -158.747 71.2574 -5.1611 PRESSAVG: 39787000 -35.9278 -47.0312 -27.7036 -47.0312 -9.65849 1.66144 -27.7036 1.66144 3.7685 GPRESSAVG: 39787000 -34.3245 -48.963 -30.1168 -45.9844 -8.41966 1.2182 -27.2157 1.34096 3.71671 TIMING: 39787000 CPU: 10159.1, 0.00920434/step Wall: 10159.1, 0.00920434/step, 26.1122 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39787000 1868.6043 10604.9503 6871.8185 95.4114 -81660.9269 650.1352 0.0000 0.0000 24388.8053 -37181.2019 309.9361 -61570.0072 -36998.5270 310.5118 -38.5571 -40.9845 349726.1988 -13.9393 -13.0091 PRESSURE: 39787500 -346.696 250.764 185.21 250.764 -186.509 -161.185 185.21 -161.185 -185.501 GPRESSURE: 39787500 -202.498 324.39 382.188 163.021 -281.847 -158.654 40.5165 -249.464 -164.249 PRESSAVG: 39787500 24.1181 -41.2429 4.97347 -41.2429 46.2174 28.6198 4.97347 28.6198 8.048 GPRESSAVG: 39787500 24.7168 -40.6248 6.13072 -41.5045 47.0636 28.8637 5.07544 27.3606 8.19641 TIMING: 39787500 CPU: 10163.7, 0.00925627/step Wall: 10163.7, 0.00925627/step, 26.2583 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39787500 1943.8265 10409.5076 6880.1176 91.5683 -81324.9947 503.8429 0.0000 0.0000 24585.5880 -36910.5438 312.4369 -61496.1317 -36731.5619 311.1591 -239.5686 -216.1981 350483.2197 26.1278 26.6589 PRESSURE: 39788000 -591.956 -105.95 -9.11734 -105.95 -550.345 120.991 -9.11734 120.991 -158.107 GPRESSURE: 39788000 -586.077 -221.455 -77.9004 -47.5455 -568.406 74.6164 137.888 49.471 -96.3006 PRESSAVG: 39788000 3.1618 -35.9261 -49.8513 -35.9261 11.4535 18.8031 -49.8513 18.8031 2.23074 GPRESSAVG: 39788000 2.78706 -36.6029 -49.6541 -34.0369 11.2552 20.3598 -50.2553 18.6349 1.19869 TIMING: 39788000 CPU: 10168.3, 0.00926944/step Wall: 10168.3, 0.00926944/step, 26.2943 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39788000 1949.0576 10504.3582 6863.2317 91.1293 -81445.1166 599.8101 0.0000 0.0000 24370.1158 -37067.4138 309.6986 -61437.5296 -36889.6272 310.3861 -433.4695 -416.9279 351155.9347 5.6153 5.0803 LDB: ============= START OF LOAD BALANCING ============== 10171.7 LDB: ============== END OF LOAD BALANCING =============== 10171.7 LDB: =============== DONE WITH MIGRATION ================ 10171.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10172.1 LDB: Largest compute 3083 load 0.042188 is 12.8% of average load 0.328721 LDB: Average compute 0.011233 is 3.4% of average load 0.328721 LDB: TIME 10172.1 LOAD: AVG 0.328721 MAX 0.354235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10172.1 LOAD: AVG 0.328721 MAX 0.354235 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10172.1 LOAD: AVG 0.328721 MAX 0.346168 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10172.1 LDB: =============== DONE WITH MIGRATION ================ 10172.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39788500 256.479 -29.9192 392.708 -29.9192 -245.52 212.323 392.708 212.323 -498.332 GPRESSURE: 39788500 227.948 82.7998 306.633 97.3879 -168.575 180.768 288.705 116.056 -489.463 PRESSAVG: 39788500 -41.367 -56.3704 5.56522 -56.3704 27.0617 -3.34942 5.56522 -3.34942 -4.21942 GPRESSAVG: 39788500 -41.4631 -55.9861 5.07742 -57.7187 25.6538 -2.70705 5.00557 -3.07024 -2.95051 TIMING: 39788500 CPU: 10173, 0.00922734/step Wall: 10173, 0.00922734/step, 26.1736 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39788500 1879.7968 10250.3102 6895.8431 87.0216 -81545.2788 537.2174 0.0000 0.0000 24465.2308 -37429.8589 310.9073 -61895.0897 -37257.2767 309.2617 -162.4578 -143.3634 349488.8962 -6.1749 -6.2533 PRESSURE: 39789000 -285.49 3.76905 -181.642 3.76905 -282.646 -16.8792 -181.642 -16.8792 -263.876 GPRESSURE: 39789000 -295.897 -111.624 -250.006 -30.0417 -237.58 40.758 -290.612 59.0634 -230.381 PRESSAVG: 39789000 -5.87245 -45.4398 -22.8287 -45.4398 32.5281 -24.5503 -22.8287 -24.5503 10.6219 GPRESSAVG: 39789000 -5.9054 -41.8249 -20.8361 -46.7564 31.9155 -23.9181 -23.4972 -23.8274 8.34002 TIMING: 39789000 CPU: 10177.5, 0.00917932/step Wall: 10177.5, 0.00917932/step, 26.0361 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39789000 1878.6852 10428.8447 6881.4950 101.7662 -81605.5900 573.8448 0.0000 0.0000 24157.0039 -37583.9502 306.9903 -61740.9542 -37407.2079 308.5724 -277.3374 -254.6195 349975.1484 12.4259 11.4500 PRESSURE: 39789500 -890.77 121.712 -432.993 121.712 111.05 -294.916 -432.993 -294.916 -561.074 GPRESSURE: 39789500 -726.171 147.395 -344.357 78.8232 -37.8061 -362.053 -456.4 -83.9652 -618.099 PRESSAVG: 39789500 -89.544 -66.6429 4.98714 -66.6429 42.3806 -16.2429 4.98714 -16.2429 13.2681 GPRESSAVG: 39789500 -91.1958 -67.4063 4.07613 -66.546 41.1323 -17.0773 7.49972 -15.1449 14.6208 TIMING: 39789500 CPU: 10182.1, 0.00920472/step Wall: 10182.1, 0.00920472/step, 26.1069 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39789500 1900.3864 10364.4578 6847.9754 78.7892 -81597.6865 547.9278 0.0000 0.0000 24440.8355 -37417.3144 310.5973 -61858.1498 -37232.4173 307.7633 -446.9313 -460.6920 351030.0477 -11.2984 -11.8142 LDB: ============= START OF LOAD BALANCING ============== 10186.5 LDB: ============== END OF LOAD BALANCING =============== 10186.5 LDB: =============== DONE WITH MIGRATION ================ 10186.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10186.8 LDB: Largest compute 1184 load 0.045356 is 13.8% of average load 0.329522 LDB: Average compute 0.011255 is 3.4% of average load 0.329522 LDB: TIME 10186.8 LOAD: AVG 0.329522 MAX 0.35151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10186.8 LOAD: AVG 0.329522 MAX 0.35151 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10186.8 LOAD: AVG 0.329522 MAX 0.346951 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10186.8 LDB: =============== DONE WITH MIGRATION ================ 10186.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39790000 WRITING COORDINATES TO RESTART FILE AT STEP 39790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39790000 -448.418 -12.9586 -406.605 -12.9586 -619.29 346.416 -406.605 346.416 -492.949 GPRESSURE: 39790000 -497.861 -180.352 -255.794 0.0133322 -513.69 284.359 -416.106 345.317 -464.686 PRESSAVG: 39790000 -9.92264 9.55426 -21.3007 9.55426 23.44 24.0681 -21.3007 24.0681 -5.77309 GPRESSAVG: 39790000 -8.90168 12.9884 -21.786 9.19503 24.4725 23.6735 -21.8647 23.4328 -5.44498 TIMING: 39790000 CPU: 10186.8, 0.00925086/step Wall: 10186.8, 0.00925086/step, 26.2365 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39790000 1963.6775 10385.0755 6909.4664 96.5131 -81250.8436 522.5795 0.0000 0.0000 24319.7480 -37053.7835 309.0585 -61373.5315 -36871.2416 309.8458 -520.2193 -492.0788 350797.6012 2.5814 3.3753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39790000 PRESSURE: 39790500 -17.8595 -273.49 -501.268 -273.49 365.115 -127.276 -501.268 -127.276 723.34 GPRESSURE: 39790500 -0.860735 -104.019 -498.026 -340.368 330.558 -141.946 -574.232 -111.942 715.697 PRESSAVG: 39790500 -63.0079 -45.6773 -7.3783 -45.6773 10.7101 42.3818 -7.3783 42.3818 -2.92347 GPRESSAVG: 39790500 -62.918 -46.454 -7.11111 -43.6873 10.758 42.2517 -7.07005 41.7971 -3.99326 TIMING: 39790500 CPU: 10191.4, 0.00926509/step Wall: 10191.4, 0.00926509/step, 26.2755 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39790500 1891.0170 10445.0625 6865.3331 83.1333 -81728.2861 744.7192 0.0000 0.0000 24413.7720 -37285.2488 310.2534 -61699.0209 -37115.0508 309.9734 356.8654 348.4647 349407.3845 -18.4071 -18.7177 PRESSURE: 39791000 674.299 -39.2525 -300.982 -39.2525 591.856 -349.515 -300.982 -349.515 38.9979 GPRESSURE: 39791000 576.508 66.2151 -328.723 -59.1224 565.744 -408.544 -318.801 -358.147 239.289 PRESSAVG: 39791000 -1.19233 -38.73 43.8172 -38.73 -14.6012 -11.2338 43.8172 -11.2338 16.1635 GPRESSAVG: 39791000 0.303409 -38.8759 44.9429 -40.3834 -13.9091 -9.69316 45.1338 -11.3761 15.7635 TIMING: 39791000 CPU: 10196, 0.00921984/step Wall: 10196, 0.00921984/step, 26.1459 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39791000 1884.5323 10360.4055 6815.2799 86.7069 -81419.6575 598.4166 0.0000 0.0000 24261.1847 -37413.1316 308.3143 -61674.3164 -37240.5770 308.8511 435.0508 460.5140 350096.4013 0.1233 0.7193 LDB: ============= START OF LOAD BALANCING ============== 10201.2 LDB: ============== END OF LOAD BALANCING =============== 10201.2 LDB: =============== DONE WITH MIGRATION ================ 10201.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10201.6 LDB: Largest compute 1184 load 0.042056 is 12.8% of average load 0.328389 LDB: Average compute 0.011226 is 3.4% of average load 0.328389 LDB: TIME 10201.6 LOAD: AVG 0.328389 MAX 0.358747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10201.6 LOAD: AVG 0.328389 MAX 0.358747 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10201.6 LOAD: AVG 0.328389 MAX 0.346041 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10201.6 LDB: =============== DONE WITH MIGRATION ================ 10201.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39791500 33.0457 -232.439 194.749 -232.439 110.407 166.491 194.749 166.491 131.657 GPRESSURE: 39791500 -61.1708 -218.073 246.755 -250.707 222.948 160.678 125.731 296.479 144.69 PRESSAVG: 39791500 23.8851 -38.2652 4.1327 -38.2652 -22.8441 -11.5215 4.1327 -11.5215 3.99808 GPRESSAVG: 39791500 22.3589 -38.3447 4.06282 -40.5223 -22.9129 -12.049 5.74792 -8.44347 4.92001 TIMING: 39791500 CPU: 10200.6, 0.00925704/step Wall: 10200.6, 0.00925704/step, 26.2501 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39791500 1885.9877 10486.3355 6923.2255 89.0105 -81273.2949 687.8103 0.0000 0.0000 24274.3920 -36926.5334 308.4821 -61200.9255 -36757.7426 309.7889 91.7033 102.1557 351909.0693 1.6797 1.4553 PRESSURE: 39792000 141.408 -76.6229 140.662 -76.6229 180.185 -51.8897 140.662 -51.8897 442.395 GPRESSURE: 39792000 8.96174 -267.305 146.044 -103.685 378.684 -46.2219 74.9767 -5.86995 392.835 PRESSAVG: 39792000 30.9267 -16.8499 20.0919 -16.8499 -32.3299 -30.1774 20.0919 -30.1774 29.9535 GPRESSAVG: 39792000 30.8521 -15.9286 21.3397 -15.3723 -30.9349 -28.2195 18.1442 -32.741 30.7348 TIMING: 39792000 CPU: 10205.3, 0.00926395/step Wall: 10205.3, 0.00926396/step, 26.2685 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39792000 1879.4852 10377.3065 6897.8830 89.9505 -81322.5715 777.3894 0.0000 0.0000 24294.6496 -37005.9072 308.7396 -61300.5568 -36828.0146 310.6245 254.6627 260.1603 351871.3510 9.5168 10.2173 PRESSURE: 39792500 130.634 232.926 -37.222 232.926 23.7339 -166.194 -37.222 -166.194 -383.829 GPRESSURE: 39792500 134.456 287.779 -110.918 55.8907 58.9584 -130.937 -231.146 -232.92 -409.483 PRESSAVG: 39792500 4.01903 -78.1799 -18.6582 -78.1799 -15.2595 -8.34519 -18.6582 -8.34519 10.1785 GPRESSAVG: 39792500 4.08149 -77.9376 -17.8063 -77.0329 -15.8562 -10.3113 -17.8904 -7.47025 11.9871 TIMING: 39792500 CPU: 10209.9, 0.00923908/step Wall: 10209.9, 0.00923908/step, 26.1966 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39792500 1889.0385 10475.1839 6933.1366 93.5285 -81541.6625 811.9360 0.0000 0.0000 24268.8282 -37070.0108 308.4114 -61338.8389 -36900.3486 310.0951 -76.4870 -72.0231 351966.5710 -0.3540 0.0708 LDB: ============= START OF LOAD BALANCING ============== 10216.1 LDB: ============== END OF LOAD BALANCING =============== 10216.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10216.1 LDB: ============= START OF LOAD BALANCING ============== 10216.4 LDB: Largest compute 3084 load 0.046659 is 14.2% of average load 0.327862 LDB: Average compute 0.011258 is 3.4% of average load 0.327862 LDB: TIME 10216.4 LOAD: AVG 0.327862 MAX 0.364763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10216.4 LOAD: AVG 0.327862 MAX 0.364763 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10216.4 LOAD: AVG 0.327862 MAX 0.345622 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10216.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10216.5 PRESSURE: 39793000 -140.383 -213.326 -234.549 -213.326 88.2871 217.541 -234.549 217.541 72.764 GPRESSURE: 39793000 -39.5974 -52.4559 -187.109 -240.609 107.29 194.74 -375.287 284.717 3.37004 PRESSAVG: 39793000 24.9018 -44.5348 -31.101 -44.5348 -17.0833 -20.7787 -31.101 -20.7787 -21.1379 GPRESSAVG: 39793000 26.0215 -45.1289 -31.8235 -45.8298 -17.669 -20.3233 -30.3086 -20.8724 -21.5655 TIMING: 39793000 CPU: 10214.5, 0.00930882/step Wall: 10214.5, 0.00930882/step, 26.3931 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39793000 1901.9896 10419.4120 6882.9714 91.0484 -81453.9341 709.9141 0.0000 0.0000 24322.5310 -37126.0675 309.0939 -61448.5985 -36950.2645 310.3421 6.8893 23.6876 351035.6367 -4.4398 -4.4043 PRESSURE: 39793500 -149.227 -197.245 -172.365 -197.245 353.984 320.794 -172.365 320.794 -174.213 GPRESSURE: 39793500 -73.075 -218.472 -283.083 -300.092 400.372 282.416 -166.119 294.021 -233.06 PRESSAVG: 39793500 -4.08771 -1.97421 34.3773 -1.97421 -28.9479 -19.4512 34.3773 -19.4512 -1.37458 GPRESSAVG: 39793500 -4.47346 0.604736 32.9793 -4.79666 -28.4022 -18.7038 35.8016 -20.2812 -0.121697 TIMING: 39793500 CPU: 10219.2, 0.00928818/step Wall: 10219.2, 0.00928818/step, 26.3333 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39793500 1903.2277 10432.4785 6878.2774 97.9888 -81290.2685 614.7705 0.0000 0.0000 24408.9724 -36954.5534 310.1924 -61363.5258 -36767.3248 311.1105 10.1814 31.4125 350332.6318 -11.4701 -10.9991 PRESSURE: 39794000 -19.4959 -99.9587 38.6899 -99.9587 215.319 21.0913 38.6899 21.0913 336.807 GPRESSURE: 39794000 74.7238 -155.156 31.7203 -51.7047 145.076 132.435 118.851 -42.2892 346.737 PRESSAVG: 39794000 -65.325 -47.3691 -8.64662 -47.3691 -25.6794 3.22633 -8.64662 3.22633 -8.15024 GPRESSAVG: 39794000 -65.0564 -46.9908 -8.92866 -47.0791 -27.0519 4.57987 -8.55172 2.9137 -7.83679 TIMING: 39794000 CPU: 10223.9, 0.00942118/step Wall: 10223.9, 0.00942118/step, 26.709 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39794000 1868.3000 10401.9450 6852.3755 96.4139 -81595.2518 779.3377 0.0000 0.0000 24385.7139 -37211.1658 309.8968 -61596.8797 -37035.0355 310.0540 177.5433 188.8457 351313.5065 -33.0516 -33.3150 PRESSURE: 39794500 442.249 -4.48399 -153.321 -4.48399 -31.1978 93.8657 -153.321 93.8657 -71.5933 GPRESSURE: 39794500 500.275 -78.924 -257.442 -62.85 -40.2276 141.153 -210.922 107.258 -78.5988 PRESSAVG: 39794500 18.3167 -8.93476 -27.7086 -8.93476 -62.788 -17.7666 -27.7086 -17.7666 -5.65416 GPRESSAVG: 39794500 19.2689 -9.73033 -26.0971 -8.98675 -61.6667 -17.4238 -28.6684 -18.9658 -4.99405 TIMING: 39794500 CPU: 10228.6, 0.00929834/step Wall: 10228.6, 0.00929834/step, 26.3595 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39794500 1883.2155 10314.3162 6902.8947 89.8325 -81498.3396 767.8624 0.0000 0.0000 24312.1456 -37228.0726 308.9619 -61540.2182 -37053.8999 309.8566 113.1526 127.1497 349960.6343 -16.7085 -15.7973 LDB: ============= START OF LOAD BALANCING ============== 10231 LDB: ============== END OF LOAD BALANCING =============== 10231 LDB: =============== DONE WITH MIGRATION ================ 10231 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10231.4 LDB: Largest compute 1184 load 0.041738 is 12.7% of average load 0.329548 LDB: Average compute 0.011241 is 3.4% of average load 0.329548 LDB: TIME 10231.4 LOAD: AVG 0.329548 MAX 0.358917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10231.4 LOAD: AVG 0.329548 MAX 0.358917 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10231.4 LOAD: AVG 0.329548 MAX 0.346839 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10231.4 LDB: =============== DONE WITH MIGRATION ================ 10231.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39795000 WRITING COORDINATES TO RESTART FILE AT STEP 39795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39795000 -59.5548 393.822 -312.007 393.822 -178.537 -19.9912 -312.007 -19.9912 -163.097 GPRESSURE: 39795000 46.2798 324.581 -383.43 343.741 -253.653 -38.3071 -233.68 -76.2235 -170.194 PRESSAVG: 39795000 64.8744 -62.9732 -33.7122 -62.9732 -25.3488 -1.9207 -33.7122 -1.9207 0.0567494 GPRESSAVG: 39795000 64.1303 -62.7017 -34.0645 -61.2881 -26.1449 -2.24289 -32.97 -1.92514 1.45605 TIMING: 39795000 CPU: 10233.2, 0.00937002/step Wall: 10233.2, 0.00937002/step, 26.5614 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39795000 1832.4532 10461.7532 6931.6442 90.5590 -81311.0576 542.6116 0.0000 0.0000 24307.8642 -37144.1722 308.9075 -61452.0364 -36957.4236 309.6218 -133.7297 -125.8558 350775.6968 13.1941 13.1472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39795000 PRESSURE: 39795500 -161.981 -43.6746 -406.925 -43.6746 9.75018 69.3931 -406.925 69.3931 214.028 GPRESSURE: 39795500 -77.2077 -166.874 -324.835 -89.1734 -49.0481 14.5668 -312.153 128.177 233.013 PRESSAVG: 39795500 -1.92356 38.7742 -34.4285 38.7742 -58.8031 5.64669 -34.4285 5.64669 19.3214 GPRESSAVG: 39795500 -1.2003 38.2681 -34.4054 36.4275 -56.6534 7.02565 -31.9665 5.47308 18.25 TIMING: 39795500 CPU: 10237.9, 0.00927729/step Wall: 10237.9, 0.00927729/step, 26.2973 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39795500 1879.9252 10271.2990 6915.9349 99.1038 -81220.2736 576.4171 0.0000 0.0000 24536.3761 -36941.2176 311.8115 -61477.5937 -36759.3628 310.5993 20.5991 35.5856 351802.1299 -13.8018 -13.2012 PRESSURE: 39796000 -312.682 22.8363 91.8331 22.8363 593.462 149.473 91.8331 149.473 -6.93653 GPRESSURE: 39796000 -416.831 57.5102 -88.4446 117.189 613.174 -13.846 -13.0562 289.317 71.5455 PRESSAVG: 39796000 5.08321 -19.9605 2.58616 -19.9605 23.0405 -9.29735 2.58616 -9.29735 -35.346 GPRESSAVG: 39796000 4.08616 -19.0441 1.96001 -19.7094 24.0988 -11.4475 0.685364 -9.48993 -34.0703 TIMING: 39796000 CPU: 10242.5, 0.00925722/step Wall: 10242.5, 0.00925722/step, 26.2391 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39796000 1909.4835 10457.2815 6910.9832 96.1182 -81221.0408 598.5770 0.0000 0.0000 24510.5179 -36738.0793 311.4829 -61248.5972 -36562.9519 311.0947 91.2813 89.2963 351704.1503 -2.4074 -1.9618 LDB: ============= START OF LOAD BALANCING ============== 10245.9 LDB: ============== END OF LOAD BALANCING =============== 10245.9 LDB: =============== DONE WITH MIGRATION ================ 10245.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10246.3 LDB: Largest compute 898 load 0.041711 is 12.7% of average load 0.328611 LDB: Average compute 0.011219 is 3.4% of average load 0.328611 LDB: TIME 10246.3 LOAD: AVG 0.328611 MAX 0.349621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10246.3 LOAD: AVG 0.328611 MAX 0.349621 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10246.3 LOAD: AVG 0.328611 MAX 0.346202 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10246.3 LDB: =============== DONE WITH MIGRATION ================ 10246.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39796500 548.567 172.826 12.3906 172.826 10.9331 243.221 12.3906 243.221 699.054 GPRESSURE: 39796500 488.712 145.677 -79.804 164.485 -0.696492 229.872 -80.451 87.9344 778.6 PRESSAVG: 39796500 -50.3456 -10.2509 32.7302 -10.2509 7.17695 45.7642 32.7302 45.7642 4.29163 GPRESSAVG: 39796500 -50.5272 -11.3601 33.0953 -11.5123 6.69412 45.9714 35.8864 44.2483 3.7345 TIMING: 39796500 CPU: 10247.1, 0.00925057/step Wall: 10247.1, 0.00925057/step, 26.2189 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39796500 1898.6896 10562.2491 6935.5833 88.0457 -81406.7768 716.5198 0.0000 0.0000 24162.0616 -37043.6277 307.0546 -61205.6894 -36868.6926 310.9577 419.5182 422.2051 350666.0467 -12.9590 -13.3662 PRESSURE: 39797000 -251.305 -152.799 189.611 -152.799 -94.5116 100.367 189.611 100.367 -10.0784 GPRESSURE: 39797000 -174.132 -58.0228 274.858 -181.165 -76.9817 -74.7307 200.549 114.765 -94.7689 PRESSAVG: 39797000 -63.277 15.3886 -0.248222 15.3886 32.7938 15.8378 -0.248222 15.8378 7.09229 GPRESSAVG: 39797000 -63.7099 13.8219 0.334773 15.6006 31.4961 17.3052 -2.54369 15.436 7.09934 TIMING: 39797000 CPU: 10251.7, 0.00921068/step Wall: 10251.7, 0.00921068/step, 26.1046 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39797000 1819.2391 10426.7217 6942.8732 93.0086 -81453.1897 514.3983 0.0000 0.0000 24344.3168 -37312.6320 309.3707 -61656.9489 -37138.2939 309.2758 -118.6316 -115.2942 350490.0816 -7.7970 -8.3715 PRESSURE: 39797500 -14.0974 63.8574 -343.924 63.8574 180.809 27.168 -343.924 27.168 256.378 GPRESSURE: 39797500 123.506 -43.3813 -216.887 151.016 136.006 127.304 -207.126 -9.63206 210.179 PRESSAVG: 39797500 -16.4758 -12.6126 40.4882 -12.6126 -50.0706 12.1031 40.4882 12.1031 8.05449 GPRESSAVG: 39797500 -15.8341 -14.0719 41.2035 -14.8724 -49.8824 12.6615 39.9418 13.2146 8.68044 TIMING: 39797500 CPU: 10256.4, 0.00923715/step Wall: 10256.4, 0.00923715/step, 26.1783 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39797500 1968.7386 10387.8684 6899.2517 101.8021 -81457.3271 664.3448 0.0000 0.0000 24332.8200 -37102.5016 309.2246 -61435.3216 -36918.8194 309.3258 141.0299 156.5639 352102.2416 -19.4973 -19.0120 LDB: ============= START OF LOAD BALANCING ============== 10260.7 LDB: ============== END OF LOAD BALANCING =============== 10260.7 LDB: =============== DONE WITH MIGRATION ================ 10260.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10261 LDB: Largest compute 1536 load 0.043203 is 13.2% of average load 0.328381 LDB: Average compute 0.011240 is 3.4% of average load 0.328381 LDB: TIME 10261 LOAD: AVG 0.328381 MAX 0.351201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10261 LOAD: AVG 0.328381 MAX 0.351201 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10261 LOAD: AVG 0.328381 MAX 0.346151 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10261 LDB: =============== DONE WITH MIGRATION ================ 10261 Info: useSync: 1 useProxySync: 0 PRESSURE: 39798000 -292.78 -118.552 -346.738 -118.552 312.103 -189.732 -346.738 -189.732 -173.558 GPRESSURE: 39798000 -225.748 -189.034 -344.962 -96.1889 362.649 -121.135 -316.355 -139.461 -264.901 PRESSAVG: 39798000 -28.4236 25.2029 -57.8337 25.2029 21.7436 7.05958 -57.8337 7.05958 -35.3408 GPRESSAVG: 39798000 -29.6162 23.4772 -57.6429 22.86 21.5818 5.31711 -58.3272 8.31192 -35.9673 TIMING: 39798000 CPU: 10261, 0.00929938/step Wall: 10261, 0.00929938/step, 26.3534 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39798000 1911.0849 10502.1280 6905.9755 89.8309 -81747.5752 622.7396 0.0000 0.0000 24364.5757 -37351.2406 309.6282 -61715.8164 -37179.9056 310.5863 -51.4117 -42.6669 349153.2739 -14.0069 -14.6673 PRESSURE: 39798500 -112.786 -480.487 394.059 -480.487 555.593 -442.469 394.059 -442.469 1086.54 GPRESSURE: 39798500 -2.60656 -269.515 278.834 -596.007 468.475 -511.591 555.13 -509.454 1151.63 PRESSAVG: 39798500 -40.5207 -7.61477 -14.5525 -7.61477 11.2152 -27.5944 -14.5525 -27.5944 -11.5135 GPRESSAVG: 39798500 -39.7634 -5.28413 -13.265 -6.95806 12.9813 -27.709 -13.5767 -26.7938 -11.4054 TIMING: 39798500 CPU: 10265.6, 0.00925219/step Wall: 10265.6, 0.00925219/step, 26.2184 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39798500 1917.9796 10448.9889 6879.7390 87.9507 -81419.8167 702.1412 0.0000 0.0000 24388.5543 -36994.4631 309.9329 -61383.0173 -36816.6919 310.0327 509.7837 539.1659 350223.9948 -13.6063 -12.7292 PRESSURE: 39799000 -563.287 133.791 297.008 133.791 89.4865 61.4755 297.008 61.4755 -211.371 GPRESSURE: 39799000 -439.203 91.7968 374.74 148.406 32.3337 207.125 381.283 -111.977 -178.289 PRESSAVG: 39799000 -44.3945 0.273938 3.61055 0.273938 40.9552 0.58711 3.61055 0.58711 7.61116 GPRESSAVG: 39799000 -43.2045 -0.994055 3.47745 0.0955549 39.9156 0.934626 2.9868 -2.0447 8.14686 TIMING: 39799000 CPU: 10270.3, 0.00924712/step Wall: 10270.3, 0.00924712/step, 26.2027 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39799000 1968.3405 10427.1786 6900.9436 98.6250 -81252.6808 537.6869 0.0000 0.0000 24234.5337 -37085.3724 307.9756 -61319.9061 -36897.2204 310.4395 -228.3905 -195.0529 350431.3741 1.3906 1.6193 LDB: ============= START OF LOAD BALANCING ============== 10275.5 LDB: ============== END OF LOAD BALANCING =============== 10275.5 LDB: =============== DONE WITH MIGRATION ================ 10275.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10275.9 LDB: Largest compute 1184 load 0.041759 is 12.7% of average load 0.329582 LDB: Average compute 0.011223 is 3.4% of average load 0.329582 LDB: TIME 10275.9 LOAD: AVG 0.329582 MAX 0.359746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10275.9 LOAD: AVG 0.329582 MAX 0.359746 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10275.9 LOAD: AVG 0.329582 MAX 0.347269 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10275.9 LDB: =============== DONE WITH MIGRATION ================ 10275.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39799500 183.529 291.394 139.517 291.394 117.889 -522.596 139.517 -522.596 364.821 GPRESSURE: 39799500 239.223 398.651 -43.3988 29.3228 80.4438 -581.056 62.6944 -431.563 396.919 PRESSAVG: 39799500 11.3221 -53.1134 26.4098 -53.1134 57.236 -4.71037 26.4098 -4.71037 10.9436 GPRESSAVG: 39799500 12.8109 -52.5143 26.4396 -53.2592 58.6663 -3.19181 28.7129 -5.21463 10.5583 TIMING: 39799500 CPU: 10274.9, 0.00925723/step Wall: 10274.9, 0.00925723/step, 26.2301 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39799500 1863.0786 10335.4618 6871.2139 86.2732 -81343.1186 708.0893 0.0000 0.0000 24700.0647 -36778.9372 313.8916 -61479.0019 -36589.5720 311.2666 222.0796 238.8618 351002.1009 26.5006 27.3452 WRITING COORDINATES TO DCD FILE AT STEP 39800000 WRITING COORDINATES TO RESTART FILE AT STEP 39800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39800000 32.8102 47.4682 -297.198 47.4682 -142.066 118.726 -297.198 118.726 -66.1964 GPRESSURE: 39800000 100.039 -138.595 -304.437 232.985 -139.795 16.2928 -268.643 109.616 -65.3621 PRESSAVG: 39800000 -43.2031 4.38227 42.4752 4.38227 -43.8885 14.8129 42.4752 14.8129 -3.42346 GPRESSAVG: 39800000 -42.7476 6.85401 43.9148 5.10275 -44.2423 13.925 40.9592 17.1288 -3.42309 TIMING: 39800000 CPU: 10279.5, 0.00924654/step Wall: 10279.5, 0.00924654/step, 26.1985 hours remaining, 3829.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39800000 1910.7121 10418.8493 6930.6239 90.1960 -81314.4934 629.5260 0.0000 0.0000 24636.2148 -36698.3714 313.0802 -61334.5862 -36523.6606 311.8512 -58.4842 -35.0391 349170.8194 -30.1717 -30.1377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39800000 PRESSURE: 39800500 548.517 421.151 -373.708 421.151 293.525 170.163 -373.708 170.163 425.51 GPRESSURE: 39800500 415.666 318.046 -330.323 474.755 380.705 165.547 -447.18 109.853 516.645 PRESSAVG: 39800500 -19.3194 41.1456 68.9834 41.1456 14.3984 -1.05488 68.9834 -1.05488 0.38513 GPRESSAVG: 39800500 -18.6671 40.52 69.2263 41.1643 14.0743 -1.78938 69.6907 0.0653917 1.78836 TIMING: 39800500 CPU: 10284.2, 0.00945894/step Wall: 10284.2, 0.00945894/step, 26.799 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39800500 1879.1337 10531.8694 6890.2004 86.1673 -81547.1708 776.7029 0.0000 0.0000 24546.8118 -36836.2852 311.9441 -61383.0970 -36645.7469 312.0937 422.5173 437.6723 349267.0893 -1.5120 -0.9348 LDB: ============= START OF LOAD BALANCING ============== 10290.4 LDB: ============== END OF LOAD BALANCING =============== 10290.4 LDB: =============== DONE WITH MIGRATION ================ 10290.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10290.8 LDB: Largest compute 3084 load 0.046829 is 14.2% of average load 0.328748 LDB: Average compute 0.011259 is 3.4% of average load 0.328748 LDB: TIME 10290.8 LOAD: AVG 0.328748 MAX 0.356743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10290.8 LOAD: AVG 0.328748 MAX 0.356743 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10290.8 LOAD: AVG 0.328748 MAX 0.346575 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10290.8 LDB: =============== DONE WITH MIGRATION ================ 10290.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39801000 237.769 -52.2382 -109.933 -52.2382 24.2111 9.06697 -109.933 9.06697 45.9865 GPRESSURE: 39801000 172.066 -113.231 12.9194 -0.503174 -3.6968 -86.1102 -167.238 -1.65015 186.593 PRESSAVG: 39801000 67.7282 8.35222 -48.1669 8.35222 -16.2875 -22.0884 -48.1669 -22.0884 14.5572 GPRESSAVG: 39801000 69.8242 7.93349 -48.9239 8.22545 -17.1031 -21.4406 -48.0501 -22.3782 15.6363 TIMING: 39801000 CPU: 10288.9, 0.00932928/step Wall: 10288.9, 0.00932928/step, 26.4304 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39801000 1880.8733 10381.7544 6872.8680 84.5143 -81444.0845 487.0162 0.0000 0.0000 24360.2900 -37376.7683 309.5737 -61737.0583 -37196.8530 310.1633 102.6555 118.3206 349847.8898 21.9993 22.7858 PRESSURE: 39801500 99.3612 316.071 -321.579 316.071 -374.472 113.064 -321.579 113.064 -256.554 GPRESSURE: 39801500 59.4755 167.305 -247.155 121.827 -344.732 227.575 -240.779 155.462 -207.711 PRESSAVG: 39801500 49.7179 36.9003 -26.71 36.9003 -93.824 13.3667 -26.71 13.3667 20.3224 GPRESSAVG: 39801500 48.5531 36.8885 -28.3649 35.2408 -94.0154 13.9979 -25.4469 13.5884 19.2057 TIMING: 39801500 CPU: 10293.5, 0.0092349/step Wall: 10293.5, 0.0092349/step, 26.1617 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39801500 1961.4885 10542.0838 6932.2084 99.3678 -81364.1163 360.2552 0.0000 0.0000 24059.7061 -37409.0065 305.7539 -61468.7126 -37240.8016 308.4379 -177.2218 -164.3224 349723.3285 -7.9279 -8.7522 PRESSURE: 39802000 -407.737 -147.538 -264.915 -147.538 -545.54 305.885 -264.915 305.885 280.872 GPRESSURE: 39802000 -385.742 -29.8311 -268.34 -48.9259 -365.547 344.088 -207.375 299.679 204.257 PRESSAVG: 39802000 48.2114 37.6689 -37.5936 37.6689 -70.424 -5.45913 -37.5936 -5.45913 0.546527 GPRESSAVG: 39802000 48.9922 38.0572 -38.6708 39.254 -69.4442 -6.56328 -35.2183 -5.33316 0.203411 TIMING: 39802000 CPU: 10298.1, 0.00926628/step Wall: 10298.1, 0.00926628/step, 26.2493 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39802000 1960.6138 10437.8341 6979.1354 92.4836 -81558.6075 566.1864 0.0000 0.0000 24316.4201 -37205.9341 309.0162 -61522.3542 -37032.9498 309.8446 -224.1348 -182.3440 350246.6503 -7.2220 -6.7496 PRESSURE: 39802500 -161.8 -186.769 280.228 -186.769 -152.894 -146.235 280.228 -146.235 -475.593 GPRESSURE: 39802500 -126.519 -231.395 193.045 -252.683 -183.289 -137.593 264.951 -67.1266 -417.243 PRESSAVG: 39802500 -37.0977 -69.0467 -62.6975 -69.0467 54.2208 -0.426156 -62.6975 -0.426156 -7.59345 GPRESSAVG: 39802500 -36.5078 -69.7566 -62.7886 -68.5496 53.5701 -2.19442 -64.0136 -0.795596 -6.93831 TIMING: 39802500 CPU: 10302.8, 0.00924999/step Wall: 10302.8, 0.00924999/step, 26.2019 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39802500 1907.6171 10577.8750 6967.2355 93.2344 -81251.1618 351.9361 0.0000 0.0000 24333.6398 -37019.6238 309.2351 -61353.2636 -36847.2887 309.7507 -263.4290 -242.3507 350094.6222 3.1765 3.3747 LDB: ============= START OF LOAD BALANCING ============== 10305.2 LDB: ============== END OF LOAD BALANCING =============== 10305.2 LDB: =============== DONE WITH MIGRATION ================ 10305.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10305.6 LDB: Largest compute 898 load 0.041958 is 12.7% of average load 0.329678 LDB: Average compute 0.011267 is 3.4% of average load 0.329678 LDB: TIME 10305.6 LOAD: AVG 0.329678 MAX 0.365926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10305.6 LOAD: AVG 0.329678 MAX 0.365926 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10305.6 LOAD: AVG 0.329678 MAX 0.347582 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10305.6 LDB: =============== DONE WITH MIGRATION ================ 10305.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39803000 -418.629 -240.667 251.466 -240.667 -356.062 -239.502 251.466 -239.502 -207.29 GPRESSURE: 39803000 -479.231 -151.838 265.033 -71.3375 -236.027 -187.519 275.005 -201.81 -267.862 PRESSAVG: 39803000 20.8317 -0.0801267 -21.6819 -0.0801267 -76.435 -34.6595 -21.6819 -34.6595 -0.459547 GPRESSAVG: 39803000 19.4848 0.173273 -22.6424 -0.843165 -76.735 -37.722 -20.2386 -34.7941 1.01853 TIMING: 39803000 CPU: 10307.4, 0.00930171/step Wall: 10307.4, 0.00930171/step, 26.3471 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39803000 1922.9666 10393.0449 6888.1895 82.1980 -81116.2619 407.0694 0.0000 0.0000 24281.1431 -37141.6504 308.5679 -61422.7935 -36965.5706 310.2893 -327.3270 -327.7066 350349.6410 -18.6876 -18.7439 PRESSURE: 39803500 -13.6985 45.7181 182.029 45.7181 -17.643 -71.3621 182.029 -71.3621 -324.076 GPRESSURE: 39803500 14.0266 -79.3243 255.965 100.671 80.1128 -98.5332 396.3 -251.827 -329.717 PRESSAVG: 39803500 -35.1643 -26.9999 -4.08735 -26.9999 61.5775 -50.1462 -4.08735 -50.1462 12.4427 GPRESSAVG: 39803500 -35.9363 -25.652 -4.0396 -27.2996 62.1234 -48.855 -6.21378 -51.7092 10.9348 TIMING: 39803500 CPU: 10312.1, 0.00932779/step Wall: 10312.1, 0.00932779/step, 26.4197 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39803500 1901.1081 10506.1945 6919.5765 89.6859 -81376.2281 469.3473 0.0000 0.0000 24277.9464 -37212.3695 308.5273 -61490.3159 -37039.7806 310.2219 -118.4724 -78.5257 351195.8083 12.9520 12.3740 PRESSURE: 39804000 273.522 96.5805 158.347 96.5805 -351.377 137.433 158.347 137.433 -153.244 GPRESSURE: 39804000 226.412 63.6657 132.873 246.514 -256.792 82.9 178.267 141.327 -124.453 PRESSAVG: 39804000 7.84233 40.1495 7.6063 40.1495 15.4921 -16.4109 7.6063 -16.4109 -0.0677701 GPRESSAVG: 39804000 9.0005 42.796 7.62602 38.7686 14.3091 -16.9788 7.01253 -13.4604 -1.35017 TIMING: 39804000 CPU: 10316.7, 0.00928731/step Wall: 10316.7, 0.00928731/step, 26.3037 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39804000 1931.3221 10532.2424 6927.0122 81.9907 -81169.0935 612.4387 0.0000 0.0000 24336.6864 -36747.4011 309.2738 -61084.0875 -36560.1473 310.7031 -77.0329 -51.6111 351645.6499 7.7555 7.3198 LDB: ============= START OF LOAD BALANCING ============== 10320.1 LDB: ============== END OF LOAD BALANCING =============== 10320.1 LDB: =============== DONE WITH MIGRATION ================ 10320.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10320.5 LDB: Largest compute 1184 load 0.040332 is 12.3% of average load 0.328790 LDB: Average compute 0.011234 is 3.4% of average load 0.328790 LDB: TIME 10320.5 LOAD: AVG 0.32879 MAX 0.363337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.39 MB LDB: TIME 10320.5 LOAD: AVG 0.32879 MAX 0.363337 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: TIME 10320.5 LOAD: AVG 0.32879 MAX 0.346571 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.39 MB LDB: ============== END OF LOAD BALANCING =============== 10320.5 LDB: =============== DONE WITH MIGRATION ================ 10320.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39804500 -18.7109 -18.9732 177.903 -18.9732 432.354 -182.31 177.903 -182.31 406.267 GPRESSURE: 39804500 116.158 56.9135 254.302 13.2719 300.455 20.3661 209.022 -98.5449 416.853 PRESSAVG: 39804500 -52.9109 37.9222 -3.07433 37.9222 -21.1521 27.6551 -3.07433 27.6551 4.15534 GPRESSAVG: 39804500 -54.8278 38.4632 -2.73798 37.9218 -22.4103 29.1401 -4.54205 27.1624 4.24028 TIMING: 39804500 CPU: 10321.4, 0.00927645/step Wall: 10321.4, 0.00927645/step, 26.2717 hours remaining, 3829.394531 MB of memory in use. ENERGY: 39804500 1933.0815 10493.6956 6926.9392 98.5697 -81261.1892 555.3546 0.0000 0.0000 24351.1179 -36902.4308 309.4572 -61253.5486 -36729.4342 310.5423 273.3032 277.8217 350071.1733 -23.3025 -24.3326 WRITING COORDINATES TO DCD FILE AT STEP 39805000 WRITING COORDINATES TO RESTART FILE AT STEP 39805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39805000 71.0735 141.864 146.421 141.864 -305.284 -61.3386 146.421 -61.3386 687.134 GPRESSURE: 39805000 96.798 109.702 16.3116 312.254 -118.517 6.8861 138.476 -26.6013 591.266 PRESSAVG: 39805000 -74.6536 -2.88985 -18.4469 -2.88985 59.6288 -71.8294 -18.4469 -71.8294 5.28453 GPRESSAVG: 39805000 -72.2778 -0.310363 -18.2345 -5.31241 58.299 -71.4187 -18.8808 -71.3171 3.39419 TIMING: 39805000 CPU: 10326, 0.00924191/step Wall: 10326, 0.00924191/step, 26.1726 hours remaining, 3835.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39805000 1896.1193 10346.0252 6947.7948 79.3728 -81558.9922 561.0881 0.0000 0.0000 24484.1130 -37244.4790 311.1473 -61728.5920 -37068.4519 310.9041 150.9745 189.8489 349171.2341 -3.2468 -3.5282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39805000 PRESSURE: 39805500 -174.134 174.958 310.693 174.958 78.4242 -157.228 310.693 -157.228 -267.7 GPRESSURE: 39805500 -206.161 266.095 159.368 24.1268 148.503 -99.7649 292.092 -253.878 -273.438 PRESSAVG: 39805500 -33.3435 -30.3461 9.24477 -30.3461 26.1497 -42.0613 9.24477 -42.0613 4.61987 GPRESSAVG: 39805500 -35.2492 -30.5722 6.97746 -30.4376 28.6997 -44.0113 11.3495 -42.2259 5.87489 TIMING: 39805500 CPU: 10330.6, 0.00928539/step Wall: 10330.6, 0.00928539/step, 26.2944 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39805500 1915.7911 10430.0896 6884.4508 85.2457 -81254.1121 512.6061 0.0000 0.0000 24633.1215 -36792.8074 313.0409 -61425.9289 -36620.5441 310.7143 -121.1366 -110.3654 350019.5099 -0.8580 -0.2249 LDB: ============= START OF LOAD BALANCING ============== 10334.9 LDB: ============== END OF LOAD BALANCING =============== 10334.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10335 LDB: ============= START OF LOAD BALANCING ============== 10335.3 LDB: Largest compute 1184 load 0.041699 is 12.7% of average load 0.328726 LDB: Average compute 0.011244 is 3.4% of average load 0.328726 LDB: TIME 10335.3 LOAD: AVG 0.328726 MAX 0.352119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10335.3 LOAD: AVG 0.328726 MAX 0.352119 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10335.3 LOAD: AVG 0.328726 MAX 0.34653 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10335.3 LDB: =============== DONE WITH MIGRATION ================ 10335.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39806000 -416.974 -209.165 406.877 -209.165 60.5895 -172.494 406.877 -172.494 326.642 GPRESSURE: 39806000 -211.369 -131.116 460.314 -196.473 59.0181 -113.555 366.854 -142.733 231.793 PRESSAVG: 39806000 -34.0724 11.8826 20.9328 11.8826 -1.78194 -79.1401 20.9328 -79.1401 21.3859 GPRESSAVG: 39806000 -32.9582 10.7301 20.6358 11.4348 -4.04555 -79.6218 21.408 -78.0317 21.4465 TIMING: 39806000 CPU: 10335.3, 0.00926618/step Wall: 10335.3, 0.00926617/step, 26.2387 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39806000 1845.8632 10431.9086 6865.8536 88.4007 -81419.2076 646.4043 0.0000 0.0000 24567.3134 -36973.4638 312.2046 -61540.7771 -36797.5923 311.8064 -9.9143 26.4804 350076.3302 -4.8228 -5.1857 PRESSURE: 39806500 -144.487 -130.485 -27.1126 -130.485 27.8941 -222.031 -27.1126 -222.031 164.751 GPRESSURE: 39806500 -11.548 94.3935 -73.8737 -162.042 27.866 -215.132 20.7938 -21.0883 100.796 PRESSAVG: 39806500 4.34827 30.1303 8.73312 30.1303 -7.921 -23.319 8.73312 -23.319 -5.51953 GPRESSAVG: 39806500 3.32211 30.0828 7.55556 30.2769 -7.93844 -24.0986 7.22271 -26.1218 -5.65795 TIMING: 39806500 CPU: 10339.9, 0.00926392/step Wall: 10339.9, 0.00926392/step, 26.231 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39806500 1849.5677 10481.4149 6898.0710 99.4270 -81443.5849 675.0854 0.0000 0.0000 24461.1460 -36978.8730 310.8554 -61440.0190 -36806.5154 310.5458 16.0529 39.0382 349990.2799 -3.0308 -3.4248 PRESSURE: 39807000 431.114 -107.198 84.0875 -107.198 -348.427 -6.36578 84.0875 -6.36578 536.263 GPRESSURE: 39807000 393.041 -253.466 43.6191 -114.934 -307.774 -0.0350453 127.362 50.8335 642.182 PRESSAVG: 39807000 -2.30338 13.1816 44.5862 13.1816 41.7434 -48.1086 44.5862 -48.1086 27.3748 GPRESSAVG: 39807000 -1.84141 12.2369 44.0868 14.3484 42.0155 -48.2726 44.1827 -47.9504 29.337 TIMING: 39807000 CPU: 10344.5, 0.00925479/step Wall: 10344.5, 0.00925479/step, 26.2039 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39807000 1903.7020 10410.6256 6837.7928 88.7631 -81326.8965 575.1803 0.0000 0.0000 24425.3785 -37085.4542 310.4009 -61510.8327 -36899.0055 311.2306 206.3167 242.4829 350748.6158 22.2716 23.1703 LDB: ============= START OF LOAD BALANCING ============== 10349.8 LDB: ============== END OF LOAD BALANCING =============== 10349.8 LDB: =============== DONE WITH MIGRATION ================ 10349.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10350.2 LDB: Largest compute 3084 load 0.041410 is 12.6% of average load 0.329727 LDB: Average compute 0.011258 is 3.4% of average load 0.329727 LDB: TIME 10350.2 LOAD: AVG 0.329727 MAX 0.355413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10350.2 LOAD: AVG 0.329727 MAX 0.355413 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10350.2 LOAD: AVG 0.329727 MAX 0.34754 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10350.2 LDB: =============== DONE WITH MIGRATION ================ 10350.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39807500 -840.532 181.211 37.2774 181.211 -360.978 -220.026 37.2774 -220.026 253.667 GPRESSURE: 39807500 -691.436 108.273 15.51 125.789 -360.546 -231.882 118.609 -115.343 156.919 PRESSAVG: 39807500 -61.3193 -48.6723 66.522 -48.6723 -3.70638 10.466 66.522 10.466 25.8003 GPRESSAVG: 39807500 -61.8145 -46.3579 66.8131 -50.6004 -4.90707 11.4379 65.0302 10.3195 26.4315 TIMING: 39807500 CPU: 10349.2, 0.00931597/step Wall: 10349.2, 0.00931597/step, 26.3759 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39807500 1953.5932 10495.7416 6908.8046 89.7697 -81281.6289 342.9008 0.0000 0.0000 24407.8486 -37082.9705 310.1781 -61490.8191 -36901.2466 310.7562 -315.9478 -298.3546 349590.7736 -13.0751 -13.4300 PRESSURE: 39808000 -415.219 -197.367 219.738 -197.367 370.481 92.4301 219.738 92.4301 62.7926 GPRESSURE: 39808000 -355.89 -169.198 219.81 -279.593 333.544 73.2124 17.9654 213.293 97.7814 PRESSAVG: 39808000 -41.0657 -65.8137 42.5087 -65.8137 22.6722 68.6003 42.5087 68.6003 4.47558 GPRESSAVG: 39808000 -42.3899 -66.4362 40.2266 -67.573 23.2329 66.6972 42.7676 70.6259 4.28468 TIMING: 39808000 CPU: 10353.8, 0.00932222/step Wall: 10353.8, 0.00932222/step, 26.3922 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39808000 1901.6938 10406.0372 6894.1253 92.2102 -81145.5283 433.1887 0.0000 0.0000 24463.9435 -36954.3297 310.8910 -61418.2732 -36775.7347 311.7346 6.0185 25.1451 349714.3706 -4.6393 -4.9574 PRESSURE: 39808500 382.79 -166.642 85.4077 -166.642 -22.9328 -74.0389 85.4077 -74.0389 381.462 GPRESSURE: 39808500 354.528 -237.1 87.7165 -145.379 92.2019 -164.166 35.7617 238.407 351.621 PRESSAVG: 39808500 -17.742 -31.2361 48.2649 -31.2361 55.8341 60.444 48.2649 60.444 -15.1367 GPRESSAVG: 39808500 -16.5272 -30.8741 49.5719 -31.2675 54.9055 59.808 46.438 60.6528 -16.3219 TIMING: 39808500 CPU: 10358.5, 0.00926579/step Wall: 10358.5, 0.00926579/step, 26.2312 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39808500 1904.6466 10444.6050 6933.3226 78.1964 -81385.7879 568.4888 0.0000 0.0000 24552.8111 -36903.7174 312.0203 -61456.5285 -36726.5815 311.2468 247.1066 266.1171 348920.2972 7.6518 7.3521 LDB: ============= START OF LOAD BALANCING ============== 10364.6 LDB: ============== END OF LOAD BALANCING =============== 10364.6 LDB: =============== DONE WITH MIGRATION ================ 10364.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10365 LDB: Largest compute 3020 load 0.042217 is 12.8% of average load 0.330879 LDB: Average compute 0.011293 is 3.4% of average load 0.330879 LDB: TIME 10365 LOAD: AVG 0.330879 MAX 0.354238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10365 LOAD: AVG 0.330879 MAX 0.354238 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10365 LOAD: AVG 0.330879 MAX 0.34866 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10365 LDB: =============== DONE WITH MIGRATION ================ 10365 Info: useSync: 1 useProxySync: 0 PRESSURE: 39809000 -1.07457 -404.593 303.136 -404.593 464.299 296.434 303.136 296.434 640.66 GPRESSURE: 39809000 12.8627 -226.53 227.339 -277.613 413.55 292.549 158.907 173.14 655.94 PRESSAVG: 39809000 7.27609 -27.8361 -16.1985 -27.8361 1.75961 -14.8605 -16.1985 -14.8605 -4.95667 GPRESSAVG: 39809000 5.30143 -29.0538 -15.1086 -27.5114 1.63486 -14.3032 -17.6468 -15.4949 -5.55155 TIMING: 39809000 CPU: 10363.1, 0.00929532/step Wall: 10363.1, 0.00929532/step, 26.3135 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39809000 1900.9309 10441.1577 6899.2663 86.9265 -81558.1051 791.9531 0.0000 0.0000 24337.9922 -37099.8784 309.2904 -61437.8706 -36924.5605 311.0943 367.9616 360.7843 349768.1761 1.3597 0.4616 PRESSURE: 39809500 527.533 152.046 208.3 152.046 592 238.811 208.3 238.811 -63.9194 GPRESSURE: 39809500 451.944 125.547 160.292 18.7984 680.287 45.8042 24.3483 253.381 -46.5818 PRESSAVG: 39809500 -21.8079 -7.80134 -7.55403 -7.80134 39.4206 26.3974 -7.55403 26.3974 6.93699 GPRESSAVG: 39809500 -22.6768 -9.38323 -5.88799 -8.05303 38.4813 27.132 -8.33635 25.8741 7.35985 TIMING: 39809500 CPU: 10367.8, 0.00927465/step Wall: 10367.8, 0.00927465/step, 26.2537 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39809500 1843.3766 10378.3606 6920.7103 99.0866 -81412.9557 600.2729 0.0000 0.0000 24321.8491 -37249.2996 309.0852 -61571.1487 -37076.6344 308.9859 351.8714 361.8829 349958.3121 8.1832 7.7214 WRITING COORDINATES TO DCD FILE AT STEP 39810000 WRITING COORDINATES TO RESTART FILE AT STEP 39810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39810000 -389.044 64.7693 -125.428 64.7693 135.778 244.664 -125.428 244.664 168.406 GPRESSURE: 39810000 -359.501 161.861 26.9924 50.1736 216.223 180.496 -196.475 233.186 104.479 PRESSAVG: 39810000 -26.8583 -47.2761 24.9898 -47.2761 26.9511 -29.8997 24.9898 -29.8997 -2.7724 GPRESSAVG: 39810000 -25.8041 -48 23.1589 -47.0943 29.5889 -30.5944 27.0183 -29.669 -4.15291 TIMING: 39810000 CPU: 10372.4, 0.00930746/step Wall: 10372.4, 0.00930746/step, 26.3453 hours remaining, 3835.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39810000 1842.3194 10357.8482 6911.8269 95.9325 -81208.1264 483.8682 0.0000 0.0000 24285.1235 -37231.2076 308.6185 -61516.3311 -37060.1134 308.9940 -28.2868 -12.9329 351011.9350 -0.8932 -0.1227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39810000 PRESSURE: 39810500 -443.51 238.565 -8.05409 238.565 -225.378 -257.077 -8.05409 -257.077 -423.561 GPRESSURE: 39810500 -326.595 217.437 -13.8985 419.89 -260.583 -202.707 65.8775 -93.4674 -396.643 PRESSAVG: 39810500 -9.79687 -26.2876 25.4089 -26.2876 -17.6554 -24.5408 25.4089 -24.5408 13.2566 GPRESSAVG: 39810500 -9.83163 -25.0687 29.2997 -24.7117 -16.5627 -22.9035 25.2833 -25.2456 13.2793 TIMING: 39810500 CPU: 10377.1, 0.00930304/step Wall: 10377.1, 0.00930304/step, 26.3315 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39810500 1931.4787 10414.8974 6906.2178 92.9204 -81167.4748 442.8192 0.0000 0.0000 24307.3859 -37071.7555 308.9014 -61379.1413 -36910.0830 309.2257 -364.1498 -327.9404 350457.7716 -4.7319 -4.3717 LDB: ============= START OF LOAD BALANCING ============== 10379.5 LDB: ============== END OF LOAD BALANCING =============== 10379.5 LDB: =============== DONE WITH MIGRATION ================ 10379.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10379.9 LDB: Largest compute 166 load 0.040408 is 12.3% of average load 0.329492 LDB: Average compute 0.011270 is 3.4% of average load 0.329492 LDB: TIME 10379.9 LOAD: AVG 0.329492 MAX 0.362288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10379.9 LOAD: AVG 0.329492 MAX 0.362288 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10379.9 LOAD: AVG 0.329492 MAX 0.347072 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10379.9 LDB: =============== DONE WITH MIGRATION ================ 10379.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39811000 -176.128 12.215 -133.384 12.215 43.0978 248.134 -133.384 248.134 -27.3193 GPRESSURE: 39811000 -105.847 -97.1744 -218.815 109.299 204.557 -7.84854 -288.015 108.059 -129.526 PRESSAVG: 39811000 -42.413 -30.1147 6.90536 -30.1147 9.91146 -25.1968 6.90536 -25.1968 11.3552 GPRESSAVG: 39811000 -42.9637 -31.9328 4.95732 -31.2622 12.2589 -26.0775 4.3124 -23.3174 12.3761 TIMING: 39811000 CPU: 10381.7, 0.00927365/step Wall: 10381.7, 0.00927365/step, 26.247 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39811000 1910.2370 10343.3586 6893.2454 91.2034 -81673.3191 768.3971 0.0000 0.0000 24637.5481 -37029.3295 313.0972 -61666.8776 -36851.6303 310.0090 -53.4497 -10.2719 348705.4037 -7.0488 -6.1096 PRESSURE: 39811500 0.829735 32.5907 28.2594 32.5907 489.18 173.797 28.2594 173.797 70.938 GPRESSURE: 39811500 -14.7654 8.36971 100.532 184.228 638.261 293.24 145.489 216.393 84.8948 PRESSAVG: 39811500 -35.0663 1.70966 2.28777 1.70966 30.6021 -20.528 2.28777 -20.528 14.7432 GPRESSAVG: 39811500 -34.6403 2.92094 3.50888 0.467573 30.3104 -19.8972 3.15408 -19.5164 15.091 TIMING: 39811500 CPU: 10386.4, 0.00936217/step Wall: 10386.4, 0.00936217/step, 26.4962 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39811500 1883.6908 10425.1851 6898.8490 88.7034 -81598.7482 625.8445 0.0000 0.0000 24392.3795 -37284.0960 309.9815 -61676.4755 -37099.3700 309.9149 186.9824 236.1302 349262.4878 3.4263 3.5871 PRESSURE: 39812000 298.667 187.077 -15.8674 187.077 -94.051 -99.2911 -15.8674 -99.2911 320.381 GPRESSURE: 39812000 154.923 197.464 144.112 284.296 145.805 -151.471 -15.8149 69.4927 395.29 PRESSAVG: 39812000 -5.19299 16.3104 -1.94479 16.3104 -8.74289 5.79074 -1.94479 5.79074 -6.32889 GPRESSAVG: 39812000 -5.09481 16.1591 -0.315838 16.4535 -7.94624 5.81515 -3.74469 5.37254 -5.28389 TIMING: 39812000 CPU: 10391.1, 0.00934422/step Wall: 10391.1, 0.00934422/step, 26.4441 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39812000 1917.3036 10306.2804 6944.1665 86.1240 -81256.0368 480.6340 0.0000 0.0000 24626.1499 -36895.3785 312.9523 -61521.5283 -36715.2494 309.9837 174.9990 232.0060 350135.1805 -6.7549 -6.1083 LDB: ============= START OF LOAD BALANCING ============== 10394.4 LDB: ============== END OF LOAD BALANCING =============== 10394.4 LDB: =============== DONE WITH MIGRATION ================ 10394.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10394.8 LDB: Largest compute 1184 load 0.042454 is 12.9% of average load 0.330374 LDB: Average compute 0.011268 is 3.4% of average load 0.330374 LDB: TIME 10394.8 LOAD: AVG 0.330374 MAX 0.36125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10394.8 LOAD: AVG 0.330374 MAX 0.36125 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10394.8 LOAD: AVG 0.330374 MAX 0.347965 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10394.8 LDB: =============== DONE WITH MIGRATION ================ 10394.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39812500 203.76 -263.46 42.7198 -263.46 105.157 100.012 42.7198 100.012 118.57 GPRESSURE: 39812500 261.62 -236.21 125.957 -400.168 21.1639 -52.6272 62.9736 287.51 250.502 PRESSAVG: 39812500 11.4262 -29.5724 -27.1886 -29.5724 15.5265 -40.3816 -27.1886 -40.3816 -13.8797 GPRESSAVG: 39812500 11.7299 -28.6625 -28.8076 -29.8164 17.0835 -40.4288 -26.1188 -38.6648 -13.1479 TIMING: 39812500 CPU: 10395.7, 0.00932246/step Wall: 10395.7, 0.00932246/step, 26.3813 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39812500 1831.9257 10310.5843 6881.5773 96.8613 -81578.5722 511.4472 0.0000 0.0000 24391.5304 -37554.6460 309.9707 -61946.1763 -37384.0505 309.5749 142.4957 177.7617 349407.7569 4.3577 5.2218 PRESSURE: 39813000 -119.827 -135.524 31.7194 -135.524 53.9249 58.756 31.7194 58.756 459.683 GPRESSURE: 39813000 -186.499 65.6501 -175.107 -155.119 123.05 33.6375 12.8104 39.4157 547.528 PRESSAVG: 39813000 8.11425 -27.4515 5.70927 -27.4515 13.5744 4.17189 5.70927 4.17189 11.9785 GPRESSAVG: 39813000 7.28475 -27.8558 6.6599 -31.0863 13.2814 3.7991 5.53441 3.19215 12.8296 TIMING: 39813000 CPU: 10400.3, 0.00923748/step Wall: 10400.3, 0.00923748/step, 26.1395 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39813000 1953.6073 10459.7533 6886.9340 85.8697 -81586.8591 680.3044 0.0000 0.0000 24415.7122 -37104.6783 310.2780 -61520.3905 -36926.7060 309.4530 131.2603 161.3598 349797.1970 11.2224 11.1319 PRESSURE: 39813500 -355.783 -121.164 29.4089 -121.164 452.598 113.737 29.4089 113.737 229.64 GPRESSURE: 39813500 -145.485 -98.2663 125.614 -25.8208 436.192 250.544 123.113 178.883 70.4028 PRESSAVG: 39813500 57.1237 -60.5272 -28.2081 -60.5272 -66.9444 -10.5657 -28.2081 -10.5657 7.13751 GPRESSAVG: 39813500 60.0798 -60.9737 -27.6897 -59.4876 -65.8043 -10.4351 -26.9363 -9.03708 7.48427 TIMING: 39813500 CPU: 10405, 0.00928137/step Wall: 10405, 0.00928137/step, 26.2624 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39813500 1900.9166 10386.4898 6948.1330 98.1380 -81375.4983 499.3077 0.0000 0.0000 24599.5152 -36942.9980 312.6138 -61542.5132 -36756.7353 310.8597 108.8183 120.3701 348786.8399 -0.8944 0.5866 LDB: ============= START OF LOAD BALANCING ============== 10409.3 LDB: ============== END OF LOAD BALANCING =============== 10409.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10409.3 LDB: ============= START OF LOAD BALANCING ============== 10409.7 LDB: Largest compute 3020 load 0.043401 is 13.2% of average load 0.329355 LDB: Average compute 0.011265 is 3.4% of average load 0.329355 LDB: TIME 10409.7 LOAD: AVG 0.329355 MAX 0.369059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10409.7 LOAD: AVG 0.329355 MAX 0.369059 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10409.7 LOAD: AVG 0.329355 MAX 0.3471 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10409.7 LDB: =============== DONE WITH MIGRATION ================ 10409.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39814000 44.2776 253.344 52.2259 253.344 -254.376 175.638 52.2259 175.638 -744.921 GPRESSURE: 39814000 30.9111 328.547 78.6321 90.0739 -177.733 240.605 -83.6705 111.054 -725.429 PRESSAVG: 39814000 -15.1802 -25.5099 -23.6314 -25.5099 -19.9494 8.40403 -23.6314 8.40403 4.52198 GPRESSAVG: 39814000 -15.6306 -25.4643 -23.0757 -25.8814 -20.612 7.17978 -25.1113 7.72824 5.65574 TIMING: 39814000 CPU: 10409.6, 0.00930339/step Wall: 10409.6, 0.00930339/step, 26.3234 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39814000 1927.9952 10370.4291 6928.9859 90.8487 -81343.7065 517.1127 0.0000 0.0000 24438.6781 -37069.6567 310.5699 -61508.3348 -36891.4481 310.4327 -318.3397 -290.7503 351627.2758 -10.2025 -10.1956 PRESSURE: 39814500 -121.226 127.968 -0.429929 127.968 304.115 703.019 -0.42993 703.019 534.928 GPRESSURE: 39814500 -34.5593 97.3631 147.857 238.866 406.297 549.459 117.027 600.435 373.833 PRESSAVG: 39814500 25.9481 -1.09593 5.46239 -1.09593 -13.9789 -9.58397 5.46239 -9.58397 21.8558 GPRESSAVG: 39814500 25.1987 0.315418 2.71717 -1.52402 -15.167 -7.59142 8.15217 -9.68934 21.0398 TIMING: 39814500 CPU: 10414.3, 0.00925627/step Wall: 10414.3, 0.00925627/step, 26.1888 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39814500 1894.6844 10461.6119 6929.3232 83.6759 -81272.2957 501.2126 0.0000 0.0000 24442.6921 -36959.0957 310.6209 -61401.7877 -36781.1434 310.6533 239.2723 248.5238 349724.9365 11.2750 10.3572 WRITING COORDINATES TO DCD FILE AT STEP 39815000 WRITING COORDINATES TO RESTART FILE AT STEP 39815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39815000 -16.8977 -76.1264 -12.6811 -76.1264 -202.113 119.634 -12.6811 119.634 -126.174 GPRESSURE: 39815000 69.049 -26.6272 -151.776 -50.889 -230.324 36.3675 32.5432 58.7751 -102.052 PRESSAVG: 39815000 42.3886 23.9616 -60.0469 23.9616 3.1382 38.834 -60.0469 38.834 21.8976 GPRESSAVG: 39815000 42.1448 23.4692 -59.7199 25.8505 3.3948 38.4612 -61.438 39.888 22.0937 TIMING: 39815000 CPU: 10418.9, 0.00926623/step Wall: 10418.9, 0.00926623/step, 26.2157 hours remaining, 3835.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39815000 1919.8735 10382.9100 6961.4971 97.7039 -81315.1110 483.0158 0.0000 0.0000 24314.5385 -37155.5723 308.9923 -61470.1108 -36989.5361 310.7971 -115.0617 -87.7758 349130.4544 22.4748 22.5444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39815000 LDB: ============= START OF LOAD BALANCING ============== 10424.1 LDB: ============== END OF LOAD BALANCING =============== 10424.1 LDB: =============== DONE WITH MIGRATION ================ 10424.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10424.5 LDB: Largest compute 3083 load 0.041767 is 12.7% of average load 0.328987 LDB: Average compute 0.011227 is 3.4% of average load 0.328987 LDB: TIME 10424.5 LOAD: AVG 0.328987 MAX 0.360546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10424.5 LOAD: AVG 0.328987 MAX 0.360546 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10424.5 LOAD: AVG 0.328987 MAX 0.346295 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10424.5 LDB: =============== DONE WITH MIGRATION ================ 10424.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39815500 -443.447 -305.932 -113.79 -305.932 -299.867 -151.667 -113.79 -151.667 -81.3257 GPRESSURE: 39815500 -459.395 -199.07 -126.565 -106.465 -251.374 -40.9599 -320.131 -59.8173 -59.693 PRESSAVG: 39815500 2.23087 -5.11 46.8259 -5.11 -51.6545 48.5484 46.8259 48.5484 -3.71842 GPRESSAVG: 39815500 2.46791 -5.36388 45.7562 -4.39371 -52.9665 48.5497 45.5566 47.9456 -4.20021 TIMING: 39815500 CPU: 10423.5, 0.0092879/step Wall: 10423.5, 0.0092879/step, 26.2757 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39815500 1855.8649 10341.4761 6899.5046 99.4450 -81560.8545 533.6986 0.0000 0.0000 24538.1528 -37292.7126 311.8340 -61830.8654 -37101.3630 309.5416 -274.8800 -256.8206 349881.5135 -17.7140 -18.2329 PRESSURE: 39816000 100.208 -273.456 346.434 -273.456 120.318 -251.25 346.434 -251.25 -213.877 GPRESSURE: 39816000 12.7689 -236.726 384.486 -188.243 187.993 -367.178 225.454 -271.693 -108.174 PRESSAVG: 39816000 10.3522 17.253 -12.3308 17.253 -6.21533 -32.7527 -12.3308 -32.7527 -22.7666 GPRESSAVG: 39816000 8.80429 15.8735 -10.7195 16.6019 -5.72074 -32.7307 -11.2114 -32.1155 -22.4827 TIMING: 39816000 CPU: 10428.2, 0.00932364/step Wall: 10428.2, 0.00932364/step, 26.3755 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39816000 1925.9171 10284.7597 6967.9790 93.5910 -81504.7570 478.1360 0.0000 0.0000 24340.7006 -37413.6736 309.3248 -61754.3742 -37238.5138 308.6539 2.2161 30.8628 348890.5625 -6.2099 -6.4664 PRESSURE: 39816500 292.152 -121.989 39.7508 -121.989 -199.835 -162.016 39.7508 -162.016 45.571 GPRESSURE: 39816500 191.988 -54.9164 0.030962 -130.803 -137.367 -202.799 152.284 -263.582 174.289 PRESSAVG: 39816500 5.43947 -2.16419 35.1472 -2.16419 -4.4016 -40.1224 35.1472 -40.1224 22.6802 GPRESSAVG: 39816500 4.62379 0.265474 35.5981 -1.53586 -5.57753 -40.5016 35.2477 -41.8845 23.0781 TIMING: 39816500 CPU: 10432.8, 0.00926563/step Wall: 10432.8, 0.00926563/step, 26.2101 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39816500 1906.7240 10487.7949 6898.4121 99.0823 -81397.1024 635.3496 0.0000 0.0000 24401.8303 -36967.9093 310.1016 -61369.7396 -36798.9538 309.0866 45.9629 76.3031 350221.9711 7.9060 7.3748 LDB: ============= START OF LOAD BALANCING ============== 10439 LDB: ============== END OF LOAD BALANCING =============== 10439 LDB: =============== DONE WITH MIGRATION ================ 10439 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10439.4 LDB: Largest compute 832 load 0.041414 is 12.6% of average load 0.329459 LDB: Average compute 0.011263 is 3.4% of average load 0.329459 LDB: TIME 10439.4 LOAD: AVG 0.329459 MAX 0.370705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10439.4 LOAD: AVG 0.329459 MAX 0.370705 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10439.4 LOAD: AVG 0.329459 MAX 0.347251 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10439.4 LDB: =============== DONE WITH MIGRATION ================ 10439.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39817000 -87.8157 278.933 165.389 278.933 -487.04 194.591 165.389 194.591 -139.539 GPRESSURE: 39817000 -10.9721 256.024 145.304 232.699 -502.255 159.885 215.886 107.394 -157.482 PRESSAVG: 39817000 -16.6194 23.1671 12.515 23.1671 28.7914 -11.0897 12.515 -11.0897 -3.96498 GPRESSAVG: 39817000 -16.724 22.8204 11.851 20.4547 28.6506 -12.2827 12.2163 -11.5828 -4.28626 TIMING: 39817000 CPU: 10437.5, 0.00934879/step Wall: 10437.5, 0.00934879/step, 26.4441 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39817000 1910.2779 10367.5851 6878.0661 97.0925 -81314.5808 610.4611 0.0000 0.0000 24554.7577 -36896.3403 312.0451 -61451.0980 -36707.8506 311.4968 -238.1315 -223.5699 350616.3041 2.7357 2.5468 PRESSURE: 39817500 -324.577 -152.686 -168.452 -152.686 -341.251 181.239 -168.452 181.239 -31.7649 GPRESSURE: 39817500 -301.844 -209.355 -182.559 -200.684 -191.493 110.577 -7.63959 -19.5526 -200.609 PRESSAVG: 39817500 23.378 -2.58735 32.8269 -2.58735 -0.656108 -23.4623 32.8269 -23.4623 7.57164 GPRESSAVG: 39817500 24.0047 -3.45704 30.7388 -2.89559 -0.70209 -23.5328 33.2493 -24.7914 6.91809 TIMING: 39817500 CPU: 10442.2, 0.00929338/step Wall: 10442.2, 0.00929338/step, 26.2861 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39817500 1891.6644 10461.4788 6917.9275 92.7608 -81389.5291 601.4891 0.0000 0.0000 24475.1447 -36949.0637 311.0333 -61424.2084 -36786.4252 310.4421 -232.5309 -231.3150 350574.2763 10.0978 10.0736 PRESSURE: 39818000 -179.907 39.0933 153.75 39.0933 -4.15357 3.43381 153.75 3.43381 65.4886 GPRESSURE: 39818000 -120.542 8.39156 113.539 122.398 84.4172 -29.3613 170.747 92.032 26.5708 PRESSAVG: 39818000 8.20168 -29.7805 41.0807 -29.7805 31.8422 -9.71049 41.0807 -9.71049 4.76911 GPRESSAVG: 39818000 6.60654 -29.1939 41.6838 -30.1854 33.1468 -8.74667 40.4371 -10.1383 5.17606 TIMING: 39818000 CPU: 10446.8, 0.00926903/step Wall: 10446.8, 0.00926903/step, 26.2159 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39818000 1940.5577 10452.8738 6914.1839 90.7225 -81474.7188 679.8346 0.0000 0.0000 24451.3784 -36945.1680 310.7313 -61396.5464 -36777.2758 310.1781 -39.5240 -3.1848 350839.1065 14.9377 14.9765 PRESSURE: 39818500 -387.234 -29.8703 371.36 -29.8703 36.6762 -438.57 371.36 -438.57 -590.487 GPRESSURE: 39818500 -446.856 123.062 356.949 39.2902 58.3225 -446.973 323.841 -357.505 -478.704 PRESSAVG: 39818500 31.0677 -40.6137 -17.207 -40.6137 -11.9282 -12.0099 -17.207 -12.0099 23.9162 GPRESSAVG: 39818500 31.5097 -42.7021 -17.8997 -42.2097 -12.3143 -12.3887 -17.0344 -11.7607 23.6606 TIMING: 39818500 CPU: 10451.4, 0.00928116/step Wall: 10451.4, 0.00928116/step, 26.2489 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39818500 1925.7245 10529.6661 6976.2838 90.7728 -81516.5207 610.7502 0.0000 0.0000 24404.7256 -36978.5977 310.1384 -61383.3233 -36802.2564 311.0896 -313.6818 -289.0792 350184.4555 14.3519 14.2853 LDB: ============= START OF LOAD BALANCING ============== 10453.9 LDB: ============== END OF LOAD BALANCING =============== 10453.9 LDB: =============== DONE WITH MIGRATION ================ 10453.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10454.3 LDB: Largest compute 1382 load 0.040631 is 12.3% of average load 0.329908 LDB: Average compute 0.011287 is 3.4% of average load 0.329908 LDB: TIME 10454.3 LOAD: AVG 0.329908 MAX 0.36183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10454.3 LOAD: AVG 0.329908 MAX 0.36183 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10454.3 LOAD: AVG 0.329908 MAX 0.347472 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10454.3 LDB: =============== DONE WITH MIGRATION ================ 10454.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39819000 -195.051 -288.162 -50.8989 -288.162 34.5252 -13.4016 -50.8989 -13.4016 -568.171 GPRESSURE: 39819000 -186.132 -186.371 36.3475 -253.641 81.6854 10.1484 -6.60921 35.1714 -564.482 PRESSAVG: 39819000 -15.8695 -66.601 9.18506 -66.601 16.3993 -67.175 9.18506 -67.175 21.335 GPRESSAVG: 39819000 -13.478 -65.103 9.57325 -66.2294 16.5358 -67.8932 7.71195 -68.462 20.0311 TIMING: 39819000 CPU: 10456.1, 0.00926832/step Wall: 10456.1, 0.00926832/step, 26.2113 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39819000 1909.5007 10574.5434 6900.7129 93.0484 -81445.8168 551.4977 0.0000 0.0000 24205.1711 -37211.3426 307.6025 -61416.5136 -37038.1473 310.9284 -242.8989 -222.9764 350359.2291 7.2883 7.6963 PRESSURE: 39819500 -39.0502 -244.52 100.587 -244.52 89.9371 227.544 100.587 227.544 -171.951 GPRESSURE: 39819500 -49.3265 -53.7282 188.976 -249.598 68.7843 158.305 206.063 435.945 -179.427 PRESSAVG: 39819500 -35.58 0.775124 16.0104 0.775124 15.6893 -55.7622 16.0104 -55.7622 22.4987 GPRESSAVG: 39819500 -37.3517 -1.32707 14.6397 -0.438168 16.5175 -55.6458 16.7915 -57.6543 23.8337 TIMING: 39819500 CPU: 10460.7, 0.00925134/step Wall: 10460.7, 0.00925134/step, 26.162 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39819500 1892.3450 10558.7433 6858.1295 88.3803 -81174.4945 522.8173 0.0000 0.0000 24343.9484 -36910.1307 309.3661 -61254.0791 -36741.1129 310.8713 -40.3547 -53.3230 351906.0399 0.8693 0.9998 WRITING COORDINATES TO DCD FILE AT STEP 39820000 WRITING COORDINATES TO RESTART FILE AT STEP 39820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39820000 -264.753 -168.058 30.6175 -168.058 -433.843 229.23 30.6175 229.23 207.962 GPRESSURE: 39820000 -291.509 -241.165 31.41 175.186 -384.69 173.749 21.1893 314.384 220.424 PRESSAVG: 39820000 10.3789 14.2083 14.8021 14.2083 22.6816 45.9418 14.8021 45.9418 -8.83884 GPRESSAVG: 39820000 11.2272 15.2789 16.5117 16.4532 22.3727 46.0861 16.6315 45.9711 -8.03775 TIMING: 39820000 CPU: 10465.3, 0.00926691/step Wall: 10465.3, 0.00926691/step, 26.2048 hours remaining, 3835.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39820000 1874.5110 10464.3492 6869.4011 99.7818 -81484.9237 529.6213 0.0000 0.0000 24318.9032 -37328.3561 309.0478 -61647.2593 -37153.9651 310.3623 -163.5447 -151.9248 350409.0217 8.0739 8.5207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39820000 LDB: ============= START OF LOAD BALANCING ============== 10468.7 LDB: ============== END OF LOAD BALANCING =============== 10468.7 LDB: =============== DONE WITH MIGRATION ================ 10468.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10469.1 LDB: Largest compute 1184 load 0.043560 is 13.2% of average load 0.329294 LDB: Average compute 0.011278 is 3.4% of average load 0.329294 LDB: TIME 10469.1 LOAD: AVG 0.329294 MAX 0.352996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10469.1 LOAD: AVG 0.329294 MAX 0.352996 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10469.1 LOAD: AVG 0.329294 MAX 0.346771 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10469.1 LDB: =============== DONE WITH MIGRATION ================ 10469.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39820500 145.057 449.038 -147.943 449.038 519.279 286.07 -147.943 286.07 349.456 GPRESSURE: 39820500 238.106 392.486 -85.5848 447.169 434.543 388.905 -131.241 356.121 366.36 PRESSAVG: 39820500 37.5943 18.7865 11.7219 18.7865 -31.9938 38.1658 11.7219 38.1658 -22.7714 GPRESSAVG: 39820500 38.7484 18.7548 10.6901 17.8712 -31.3579 38.4885 13.612 38.4741 -21.0267 TIMING: 39820500 CPU: 10469.9, 0.00925497/step Wall: 10469.9, 0.00925497/step, 26.1697 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39820500 1869.4003 10546.6598 6870.5177 89.8394 -81811.2023 574.0533 0.0000 0.0000 24254.1784 -37606.5535 308.2253 -61860.7319 -37434.7747 308.4352 337.9307 346.3364 347658.2377 -5.7236 -4.5454 PRESSURE: 39821000 -88.9462 218.094 -193.122 218.094 -109.187 239.519 -193.122 239.519 288.657 GPRESSURE: 39821000 -84.8058 216.609 -342.423 148.787 -107.603 282.578 143.205 211.14 289.832 PRESSAVG: 39821000 35.3636 11.8839 28.757 11.8839 -2.78166 -16.836 28.757 -16.836 24.5796 GPRESSAVG: 39821000 37.0267 11.7603 31.5451 11.4853 -3.982 -16.8505 27.7301 -15.3776 24.7818 TIMING: 39821000 CPU: 10474.6, 0.00927946/step Wall: 10474.6, 0.00927946/step, 26.2377 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39821000 1904.2710 10417.9777 6815.6935 76.8865 -81701.2776 556.1721 0.0000 0.0000 24369.6204 -37560.6563 309.6923 -61930.2767 -37373.9689 308.7628 30.1748 32.4744 348250.6390 19.0538 19.2755 PRESSURE: 39821500 20.7132 435.065 -360.827 435.065 -22.0779 -401.326 -360.827 -401.326 -375.521 GPRESSURE: 39821500 -68.7869 304.057 -305.598 301.738 15.4604 -310.086 -290.033 -245.815 -201.449 PRESSAVG: 39821500 -5.6195 -5.13709 35.2027 -5.13709 -21.2948 -30.3092 35.2027 -30.3092 -10.226 GPRESSAVG: 39821500 -8.21015 -6.32753 35.8302 -3.68509 -19.9376 -27.7871 35.1443 -31.0983 -11.6753 TIMING: 39821500 CPU: 10479.2, 0.00928789/step Wall: 10479.2, 0.00928789/step, 26.2602 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39821500 1925.1496 10600.4032 6899.6047 88.1119 -81611.6107 643.3176 0.0000 0.0000 24376.4051 -37078.6186 309.7785 -61455.0237 -36894.2327 310.7646 -125.6286 -84.9251 348846.4156 -12.3801 -13.2744 LDB: ============= START OF LOAD BALANCING ============== 10483.5 LDB: ============== END OF LOAD BALANCING =============== 10483.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10483.5 LDB: ============= START OF LOAD BALANCING ============== 10483.9 LDB: Largest compute 1184 load 0.040223 is 12.2% of average load 0.329559 LDB: Average compute 0.011264 is 3.4% of average load 0.329559 LDB: TIME 10483.9 LOAD: AVG 0.329559 MAX 0.357976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10483.9 LOAD: AVG 0.329559 MAX 0.357976 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10483.9 LOAD: AVG 0.329559 MAX 0.347156 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10483.9 LDB: =============== DONE WITH MIGRATION ================ 10483.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39822000 -29.8614 235.174 -117.271 235.174 -778.624 61.2664 -117.271 61.2664 -3.05821 GPRESSURE: 39822000 -47.8658 208.84 -64.1794 162.292 -687.171 35.6388 -174.498 -175.91 -55.1904 PRESSAVG: 39822000 -10.9035 -23.5913 -20.5449 -23.5913 0.458299 25.9761 -20.5449 25.9761 9.89661 GPRESSAVG: 39822000 -9.75132 -20.5119 -19.6233 -25.1574 -1.06761 26.2698 -22.1295 26.4647 11.1265 TIMING: 39822000 CPU: 10483.9, 0.00928259/step Wall: 10483.9, 0.00928259/step, 26.2439 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39822000 1930.5987 10560.4054 6915.1823 89.6239 -81497.6978 369.5919 0.0000 0.0000 24309.4013 -37322.8944 308.9270 -61632.2957 -37142.3289 309.8414 -270.5146 -263.4090 349028.5746 -0.1829 0.1025 PRESSURE: 39822500 -387.532 -234.754 -111.21 -234.754 -170.695 -135.239 -111.21 -135.239 276.797 GPRESSURE: 39822500 -289.304 -315.511 -96.7007 -354.261 -1.13115 -75.8059 -154.351 -3.47966 171.223 PRESSAVG: 39822500 -7.41272 -8.56877 25.6829 -8.56877 12.2317 3.3411 25.6829 3.3411 13.3891 GPRESSAVG: 39822500 -6.79986 -9.03325 27.5933 -6.94996 12.6241 2.6812 24.0525 4.6962 13.2269 TIMING: 39822500 CPU: 10488.5, 0.00927883/step Wall: 10488.5, 0.00927883/step, 26.232 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39822500 1913.1585 10555.1681 6861.5509 83.5228 -81469.3644 654.2748 0.0000 0.0000 24273.5191 -37128.1702 308.4710 -61401.6894 -36949.6883 310.3083 -93.8098 -39.7374 350800.0224 6.0694 6.3504 PRESSURE: 39823000 -254.671 -142.783 187.959 -142.783 156.669 -30.5436 187.959 -30.5436 39.3463 GPRESSURE: 39823000 -304.919 -182.923 250.688 41.5999 230.944 -69.6124 227.306 -67.8939 22.965 PRESSAVG: 39823000 -6.62302 -33.6586 21.4044 -33.6586 7.92928 -35.1032 21.4044 -35.1032 22.0306 GPRESSAVG: 39823000 -7.52067 -34.989 20.3878 -33.355 7.20728 -35.2481 20.9358 -36.6864 22.9681 TIMING: 39823000 CPU: 10493.1, 0.00926053/step Wall: 10493.1, 0.00926053/step, 26.179 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39823000 1902.4928 10506.8185 6901.6433 88.9319 -81134.3456 423.4133 0.0000 0.0000 24389.2085 -36921.8375 309.9412 -61311.0460 -36749.9115 310.7523 -19.5518 -17.0033 351422.5145 7.7789 7.5516 LDB: ============= START OF LOAD BALANCING ============== 10498.4 LDB: ============== END OF LOAD BALANCING =============== 10498.4 LDB: =============== DONE WITH MIGRATION ================ 10498.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10498.8 LDB: Largest compute 1184 load 0.045658 is 13.9% of average load 0.328582 LDB: Average compute 0.011275 is 3.4% of average load 0.328582 LDB: TIME 10498.8 LOAD: AVG 0.328582 MAX 0.358733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10498.8 LOAD: AVG 0.328582 MAX 0.358733 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10498.8 LOAD: AVG 0.328582 MAX 0.346438 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10498.8 LDB: =============== DONE WITH MIGRATION ================ 10498.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39823500 84.5494 -231.403 -308.427 -231.403 232.341 -245.297 -308.427 -245.297 157.084 GPRESSURE: 39823500 35.3358 38.2589 -320.392 -109.78 159.866 -273.535 -402.446 -224.86 350.93 PRESSAVG: 39823500 31.4831 -8.93646 -24.0657 -8.93646 -8.12242 48.0493 -24.0657 48.0493 -0.307789 GPRESSAVG: 39823500 29.7632 -8.84125 -24.4402 -8.94318 -7.57072 48.8398 -23.9715 47.9893 -0.780063 TIMING: 39823500 CPU: 10497.8, 0.00929454/step Wall: 10497.8, 0.00929454/step, 26.2739 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39823500 1914.6826 10406.4397 6899.9546 79.8454 -81401.7097 380.8055 0.0000 0.0000 24677.0823 -37042.8996 313.5996 -61719.9819 -36865.2900 310.9342 157.9915 182.0441 348887.5218 7.6843 7.1375 PRESSURE: 39824000 321.201 29.6985 65.638 29.6985 625.317 73.958 65.638 73.958 523.484 GPRESSURE: 39824000 246.628 35.0632 -114.738 166.357 606.763 53.0805 132.172 -263.483 611.774 PRESSAVG: 39824000 -26.864 -5.36058 -27.6517 -5.36058 18.1382 51.7033 -27.6517 51.7033 29.3388 GPRESSAVG: 39824000 -25.7748 -7.20168 -28.3385 -4.14165 17.0445 51.262 -27.5191 51.0444 31.0931 TIMING: 39824000 CPU: 10502.4, 0.00931127/step Wall: 10502.4, 0.00931127/step, 26.3198 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39824000 1847.4236 10365.8927 6882.1791 80.6994 -81632.9752 768.6895 0.0000 0.0000 24435.2601 -37252.8309 310.5265 -61688.0909 -37070.0938 309.9227 490.0005 488.3885 348946.0132 6.8710 7.4543 PRESSURE: 39824500 477.01 52.6486 -153.355 52.6486 -4.54881 -230.448 -153.355 -230.448 675.172 GPRESSURE: 39824500 351.824 -143.13 -139.731 221.434 203.658 -386.607 -14.6817 -71.172 664.07 PRESSAVG: 39824500 57.4697 -22.7147 -28.0425 -22.7147 -48.6757 -16.593 -28.0425 -16.593 0.884956 GPRESSAVG: 39824500 57.1332 -23.0448 -28.9065 -23.3514 -48.5216 -18.7731 -28.1964 -14.2969 -1.14982 TIMING: 39824500 CPU: 10507.1, 0.00930022/step Wall: 10507.1, 0.00930022/step, 26.2873 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39824500 1889.0614 10452.7311 6798.2563 86.6360 -81503.2485 693.5830 0.0000 0.0000 24328.4220 -37254.5586 309.1688 -61582.9806 -37075.6983 309.4950 382.5445 406.5170 350161.0531 3.2263 2.4873 LDB: ============= START OF LOAD BALANCING ============== 10513.3 LDB: ============== END OF LOAD BALANCING =============== 10513.3 LDB: =============== DONE WITH MIGRATION ================ 10513.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10513.7 LDB: Largest compute 1184 load 0.041288 is 12.6% of average load 0.328348 LDB: Average compute 0.011239 is 3.4% of average load 0.328348 LDB: TIME 10513.7 LOAD: AVG 0.328348 MAX 0.354121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10513.7 LOAD: AVG 0.328348 MAX 0.354121 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10513.7 LOAD: AVG 0.328348 MAX 0.345839 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10513.7 LDB: =============== DONE WITH MIGRATION ================ 10513.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39825000 WRITING COORDINATES TO RESTART FILE AT STEP 39825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39825000 248.06 79.6778 103.572 79.6778 -55.6579 -7.41787 103.572 -7.41787 394.973 GPRESSURE: 39825000 333.182 -66.3379 148.736 -5.17175 -142.601 -14.3012 -19.1438 34.8652 388.848 PRESSAVG: 39825000 66.6502 -42.5125 -2.22118 -42.5125 -22.7597 -13.9612 -2.22118 -13.9612 12.1024 GPRESSAVG: 39825000 65.8924 -44.0343 -0.477137 -41.9081 -23.2304 -13.9622 -4.55135 -14.8588 13.2932 TIMING: 39825000 CPU: 10511.8, 0.00939235/step Wall: 10511.8, 0.00939235/step, 26.5464 hours remaining, 3835.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39825000 1916.4196 10406.5265 6846.0267 93.6837 -81657.9394 723.2724 0.0000 0.0000 24544.4204 -37127.5900 311.9137 -61672.0105 -36945.0169 309.1181 195.7918 193.1429 350027.0599 18.6643 18.6517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39825000 PRESSURE: 39825500 -282.403 -147.085 48.225 -147.085 -403.908 -472.068 48.225 -472.068 -12.2062 GPRESSURE: 39825500 -75.7048 -89.3615 103.115 -125.914 -379.322 -430.144 93.5648 -341.204 -265.579 PRESSAVG: 39825500 -48.2515 -9.51756 28.7567 -9.51756 65.4165 -8.59004 28.7567 -8.59004 21.576 GPRESSAVG: 39825500 -49.1021 -7.81774 28.1572 -11.515 65.8802 -9.51993 29.4802 -8.21851 20.6669 TIMING: 39825500 CPU: 10516.4, 0.0092511/step Wall: 10516.4, 0.0092511/step, 26.1459 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39825500 1887.9812 10372.8373 6905.7058 87.7259 -81312.3849 673.4624 0.0000 0.0000 24347.7032 -37036.9691 309.4138 -61384.6723 -36853.0170 310.8512 -232.8390 -240.2022 352181.0627 12.9137 12.4817 PRESSURE: 39826000 -294.997 118.788 -71.7306 118.788 -254.959 -313.132 -71.7306 -313.132 237.77 GPRESSURE: 39826000 -245.056 153.967 -112.144 16.6403 -142.624 -206.623 100.481 -344.515 124.013 PRESSAVG: 39826000 0.520414 -17.1305 67.3833 -17.1305 42.0257 3.26066 67.3833 3.26066 -17.6477 GPRESSAVG: 39826000 1.58175 -18.7578 65.7192 -16.3471 43.5046 2.70179 68.2602 3.42979 -17.702 TIMING: 39826000 CPU: 10521.1, 0.00928768/step Wall: 10521.1, 0.00928768/step, 26.248 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39826000 1886.8282 10341.6902 6817.0243 90.8255 -80997.0107 533.3583 0.0000 0.0000 24364.4463 -36962.8380 309.6266 -61327.2843 -36791.4395 310.1184 -104.0619 -87.8888 350976.5799 8.2995 9.1281 PRESSURE: 39826500 -379.76 -21.7507 164.743 -21.7507 1.77955 72.4042 164.743 72.4042 -226.549 GPRESSURE: 39826500 -281.556 15.5665 260.149 57.5426 16.7584 143.229 269.767 160.426 -298.267 PRESSAVG: 39826500 -13.8608 -5.10607 57.4673 -5.10607 25.9771 -15.0285 57.4673 -15.0285 20.4377 GPRESSAVG: 39826500 -14.627 -2.8336 57.6995 -5.87903 26.9794 -16.0023 59.561 -14.972 19.375 TIMING: 39826500 CPU: 10525.7, 0.00929415/step Wall: 10525.7, 0.00929415/step, 26.265 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39826500 1908.4217 10572.1491 6913.3469 77.5217 -81334.5280 679.6665 0.0000 0.0000 24336.4728 -36846.9493 309.2711 -61183.4221 -36669.4721 310.4199 -201.5096 -187.6883 351138.5337 10.8513 10.5758 LDB: ============= START OF LOAD BALANCING ============== 10528.2 LDB: ============== END OF LOAD BALANCING =============== 10528.2 LDB: =============== DONE WITH MIGRATION ================ 10528.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10528.5 LDB: Largest compute 1030 load 0.041313 is 12.6% of average load 0.328598 LDB: Average compute 0.011203 is 3.4% of average load 0.328598 LDB: TIME 10528.5 LOAD: AVG 0.328598 MAX 0.357592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10528.5 LOAD: AVG 0.328598 MAX 0.357592 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10528.5 LOAD: AVG 0.328598 MAX 0.346392 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10528.6 LDB: =============== DONE WITH MIGRATION ================ 10528.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39827000 -398.334 -362.617 91.7153 -362.617 669.129 -93.4884 91.7153 -93.4884 30.3639 GPRESSURE: 39827000 -318.701 -284.102 110.991 -207.387 721.346 -222.208 184.997 -178.596 -35.3106 PRESSAVG: 39827000 -29.8262 -48.8092 62.8753 -48.8092 54.1217 -24.9961 62.8753 -24.9961 13.5516 GPRESSAVG: 39827000 -29.2863 -50.2609 62.9788 -47.7674 55.6233 -25.6602 63.2346 -23.9425 11.2282 TIMING: 39827000 CPU: 10530.4, 0.00928712/step Wall: 10530.4, 0.00928712/step, 26.2439 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39827000 1898.7550 10465.5233 6936.8428 84.2354 -81314.0908 621.0370 0.0000 0.0000 24170.8882 -37136.8090 307.1668 -61307.6972 -36962.6333 311.0398 100.3863 122.4449 350478.6412 12.6157 12.5217 PRESSURE: 39827500 -63.2342 23.9004 62.2826 23.9004 -420.195 -5.81441 62.2826 -5.81441 -259.619 GPRESSURE: 39827500 -124.352 5.93013 66.1845 74.2137 -336.994 -2.29896 34.1588 -47.5826 -183.624 PRESSAVG: 39827500 -57.7662 9.79559 -37.6007 9.79559 23.8878 38.7735 -37.6007 38.7735 13.5927 GPRESSAVG: 39827500 -58.967 9.10394 -38.7997 8.87562 24.1512 37.53 -39.8184 38.1951 13.8142 TIMING: 39827500 CPU: 10535, 0.00927191/step Wall: 10535, 0.00927191/step, 26.1996 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39827500 1905.7068 10387.2564 6935.9732 97.9438 -81519.0625 604.2034 0.0000 0.0000 24480.0103 -37107.9686 311.0952 -61587.9789 -36925.0497 309.9525 -247.6825 -214.9900 350955.7228 -6.7619 -7.0005 PRESSURE: 39828000 254.622 27.2647 -71.6078 27.2647 262.783 -157.654 -71.6078 -157.654 182.603 GPRESSURE: 39828000 183.994 173.619 -32.3915 135.742 287.636 -236.423 -10.576 -69.5332 266.009 PRESSAVG: 39828000 -23.1186 -10.6103 -17.3067 -10.6103 31.3445 0.414687 -17.3067 0.414687 -24.8003 GPRESSAVG: 39828000 -23.8804 -9.76815 -17.4219 -11.6061 31.942 2.82079 -18.7841 1.58479 -25.2583 TIMING: 39828000 CPU: 10539.6, 0.0092194/step Wall: 10539.6, 0.0092194/step, 26.0499 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39828000 1927.3214 10443.6180 6963.0205 88.2926 -81487.8998 564.6735 0.0000 0.0000 24469.2440 -37031.7298 310.9583 -61500.9738 -36847.6755 310.2758 233.3357 245.8797 350210.2579 -5.5248 -5.7322 LDB: ============= START OF LOAD BALANCING ============== 10543 LDB: ============== END OF LOAD BALANCING =============== 10543 LDB: =============== DONE WITH MIGRATION ================ 10543 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10543.4 LDB: Largest compute 454 load 0.042136 is 12.8% of average load 0.328008 LDB: Average compute 0.011227 is 3.4% of average load 0.328008 LDB: TIME 10543.4 LOAD: AVG 0.328008 MAX 0.358034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10543.4 LOAD: AVG 0.328008 MAX 0.358034 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10543.4 LOAD: AVG 0.328008 MAX 0.345782 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10543.4 LDB: =============== DONE WITH MIGRATION ================ 10543.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39828500 13.8378 77.6084 325.553 77.6084 -336.085 -385.811 325.553 -385.811 -51.2411 GPRESSURE: 39828500 92.4555 -79.0716 415.415 145.237 -366.099 -336.956 307.599 -256.734 -8.38283 PRESSAVG: 39828500 -4.50727 -34.5896 16.7454 -34.5896 3.45724 38.2068 16.7454 38.2068 -3.55738 GPRESSAVG: 39828500 -5.08657 -33.8396 16.5414 -34.2161 3.90815 38.5851 16.3933 37.7207 -3.97273 TIMING: 39828500 CPU: 10544.2, 0.00923523/step Wall: 10544.2, 0.00923523/step, 26.0934 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39828500 1966.1098 10386.9530 6923.2510 91.8174 -81374.6740 581.2386 0.0000 0.0000 24488.8840 -36936.4202 311.2079 -61425.3042 -36766.8056 311.3727 -124.4960 -94.0087 351118.5844 -1.5358 -1.7171 PRESSURE: 39829000 -481.254 245.322 -465.402 245.322 -369.528 -123.502 -465.402 -123.502 -685.134 GPRESSURE: 39829000 -458.763 206.66 -431.117 183.602 -399.894 21.1465 -247.883 -172.93 -572.092 PRESSAVG: 39829000 -54.4379 -62.5991 31.144 -62.5991 74.3281 -18.9644 31.144 -18.9644 -8.65177 GPRESSAVG: 39829000 -53.4242 -63.7543 31.3795 -62.1405 74.1377 -18.7365 30.8326 -20.6355 -9.30949 TIMING: 39829000 CPU: 10548.8, 0.0092139/step Wall: 10548.8, 0.0092139/step, 26.0318 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39829000 1899.8384 10473.4350 6890.0013 92.5446 -81486.8480 671.7191 0.0000 0.0000 24410.1682 -37049.1414 310.2076 -61459.3096 -36865.4533 310.6874 -511.9722 -476.9163 351849.1962 3.7462 3.8013 PRESSURE: 39829500 323.179 96.2225 122.725 96.2225 7.01223 327.574 122.725 327.574 475.37 GPRESSURE: 39829500 272.109 209.779 292.789 77.8506 186.512 377.373 84.0065 318.139 457.656 PRESSAVG: 39829500 -22.0147 62.5583 18.6808 62.5583 10.9177 -31.2205 18.6808 -31.2205 -6.60763 GPRESSAVG: 39829500 -23.2647 60.493 17.9223 62.7877 11.0996 -32.2674 17.2823 -29.8977 -5.98631 TIMING: 39829500 CPU: 10553.5, 0.00931554/step Wall: 10553.5, 0.00931554/step, 26.3177 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39829500 1908.8280 10389.5347 6880.9795 87.7666 -81622.3449 768.1087 0.0000 0.0000 24458.8612 -37128.2661 310.8264 -61587.1274 -36940.4806 310.2194 268.5204 305.4257 350282.6310 -5.9016 -6.0505 LDB: ============= START OF LOAD BALANCING ============== 10557.8 LDB: ============== END OF LOAD BALANCING =============== 10557.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10557.8 LDB: ============= START OF LOAD BALANCING ============== 10558.2 LDB: Largest compute 1118 load 0.041529 is 12.6% of average load 0.328885 LDB: Average compute 0.011253 is 3.4% of average load 0.328885 LDB: TIME 10558.2 LOAD: AVG 0.328885 MAX 0.354604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10558.2 LOAD: AVG 0.328885 MAX 0.354604 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10558.2 LOAD: AVG 0.328885 MAX 0.346407 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10558.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10558.2 WRITING COORDINATES TO DCD FILE AT STEP 39830000 WRITING COORDINATES TO RESTART FILE AT STEP 39830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39830000 0.839689 181.211 -36.0972 181.211 113.398 165.391 -36.0972 165.391 -188.726 GPRESSURE: 39830000 99.2479 166.262 24.9088 122.036 184.223 165.878 7.68369 125.975 -282.686 PRESSAVG: 39830000 -36.7363 63.0824 26.6574 63.0824 -32.625 -8.26513 26.6574 -8.26513 11.7947 GPRESSAVG: 39830000 -35.8627 61.4475 26.9492 63.8733 -31.7291 -8.9643 28.9008 -7.69929 12.6503 TIMING: 39830000 CPU: 10558.1, 0.00929196/step Wall: 10558.1, 0.00929196/step, 26.2498 hours remaining, 3835.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39830000 1859.2469 10363.7086 6914.1858 90.8365 -81202.4091 569.6588 0.0000 0.0000 24503.7021 -36901.0704 311.3962 -61404.7725 -36716.5699 310.0508 -24.8294 0.2616 351500.7474 -19.1888 -18.3138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39830000 PRESSURE: 39830500 -2.87031 440.529 -85.7936 440.529 -286.617 306.473 -85.7936 306.473 -172.509 GPRESSURE: 39830500 147.36 352.64 7.24452 289.128 -310.856 204.272 -119.205 337.185 -243.512 PRESSAVG: 39830500 -9.57911 38.1362 -17.6002 38.1362 44.4697 -8.0155 -17.6002 -8.0155 61.4856 GPRESSAVG: 39830500 -9.57917 37.6746 -17.8153 37.4649 43.1301 -6.44525 -17.5084 -9.13662 61.7544 TIMING: 39830500 CPU: 10562.8, 0.00924779/step Wall: 10562.8, 0.00924779/step, 26.1237 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39830500 1894.6921 10385.2337 6906.3549 88.2832 -81122.8987 480.0049 0.0000 0.0000 24325.9277 -37042.4023 309.1371 -61368.3300 -36862.8384 310.2287 -153.9988 -135.6695 351414.1137 32.1254 31.7684 PRESSURE: 39831000 110.754 354.658 -1.36706 354.658 -562.799 -68.3977 -1.36706 -68.3977 -17.6925 GPRESSURE: 39831000 81.5498 314.931 204.05 393.914 -401.36 -85.7146 95.4657 -71.6144 -45.7216 PRESSAVG: 39831000 -44.3106 -24.7126 -12.378 -24.7126 -12.6709 9.46522 -12.378 9.46522 -15.7176 GPRESSAVG: 39831000 -42.9958 -22.0551 -13.8284 -24.8914 -13.4071 8.84588 -10.2061 7.98829 -14.0708 TIMING: 39831000 CPU: 10567.4, 0.00924295/step Wall: 10567.4, 0.00924295/step, 26.1088 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39831000 1887.5589 10292.7018 6953.0785 96.4333 -81460.7442 480.4036 0.0000 0.0000 24452.2001 -37298.3679 310.7417 -61750.5681 -37116.0588 308.4876 -156.5791 -121.8439 349333.2496 -24.2330 -23.4912 LDB: ============= START OF LOAD BALANCING ============== 10572.6 LDB: ============== END OF LOAD BALANCING =============== 10572.6 LDB: =============== DONE WITH MIGRATION ================ 10572.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10573 LDB: Largest compute 454 load 0.040450 is 12.3% of average load 0.328426 LDB: Average compute 0.011247 is 3.4% of average load 0.328426 LDB: TIME 10573 LOAD: AVG 0.328426 MAX 0.358348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10573 LOAD: AVG 0.328426 MAX 0.358348 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10573 LOAD: AVG 0.328426 MAX 0.346039 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10573 LDB: =============== DONE WITH MIGRATION ================ 10573 Info: useSync: 1 useProxySync: 0 PRESSURE: 39831500 183.067 -223.775 -337.694 -223.775 -753.293 -190.389 -337.694 -190.389 -31.5159 GPRESSURE: 39831500 102.624 -274.534 -292.49 -140.036 -591.788 -199.423 -163.848 -238.561 -27.1031 PRESSAVG: 39831500 -39.9153 -60.5065 53.4834 -60.5065 52.7305 25.2365 53.4834 25.2365 23.5821 GPRESSAVG: 39831500 -40.9775 -61.3489 54.1113 -60.8383 54.8796 26.3538 53.5426 23.2475 23.6169 TIMING: 39831500 CPU: 10572, 0.00930409/step Wall: 10572, 0.00930409/step, 26.2802 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39831500 1882.9689 10420.1177 6911.7164 86.3748 -81647.5832 584.6518 0.0000 0.0000 24435.5278 -37326.2258 310.5299 -61761.7536 -37148.1988 309.2756 -200.5806 -172.0889 349770.9278 12.1325 12.5063 PRESSURE: 39832000 -184.841 360.487 -223.081 360.487 112.97 1.09158 -223.081 1.09158 -7.63393 GPRESSURE: 39832000 -93.8847 335.809 -413.359 481.453 43.0714 168.708 -22.0756 34.1058 28.4695 PRESSAVG: 39832000 -79.3123 -35.6522 -6.06562 -35.6522 43.9914 47.3565 -6.06562 47.3565 4.00212 GPRESSAVG: 39832000 -77.3095 -35.823 -5.75445 -35.6017 41.316 45.3813 -7.80117 49.4686 3.55979 TIMING: 39832000 CPU: 10576.6, 0.00919431/step Wall: 10576.6, 0.00919431/step, 25.9688 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39832000 1911.3112 10595.9308 6916.1333 91.5781 -81633.5722 804.9959 0.0000 0.0000 24530.4443 -36783.1786 311.7361 -61313.6228 -36608.1617 310.1671 -26.5015 -7.4480 351435.1228 -10.4396 -10.8112 PRESSURE: 39832500 103.36 105.275 -49.011 105.275 -245.88 -294.848 -49.011 -294.848 -393.924 GPRESSURE: 39832500 63.5206 -0.129958 -186.44 143.768 -258.578 -138.626 -72.4992 -133.724 -293.523 PRESSAVG: 39832500 -52.355 -60.6348 -3.65582 -60.6348 28.8243 -25.633 -3.65582 -25.633 -19.4711 GPRESSAVG: 39832500 -51.8811 -61.4592 -4.84054 -60.7979 29.0243 -28.0874 -2.81576 -25.8353 -19.6869 TIMING: 39832500 CPU: 10581.2, 0.00923936/step Wall: 10581.2, 0.00923936/step, 26.0948 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39832500 1938.2557 10534.7098 6890.0408 101.7061 -81127.7459 469.5678 0.0000 0.0000 24651.6644 -36541.8012 313.2766 -61193.4657 -36361.4580 312.3370 -178.8147 -162.8602 351793.0865 -14.3339 -14.1812 LDB: ============= START OF LOAD BALANCING ============== 10587.4 LDB: ============== END OF LOAD BALANCING =============== 10587.4 LDB: =============== DONE WITH MIGRATION ================ 10587.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10587.8 LDB: Largest compute 3083 load 0.041261 is 12.5% of average load 0.328925 LDB: Average compute 0.011245 is 3.4% of average load 0.328925 LDB: TIME 10587.8 LOAD: AVG 0.328925 MAX 0.362982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10587.8 LOAD: AVG 0.328925 MAX 0.362982 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10587.8 LOAD: AVG 0.328925 MAX 0.346376 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10587.8 LDB: =============== DONE WITH MIGRATION ================ 10587.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39833000 531.857 -144.326 130.125 -144.326 -554.841 80.0386 130.125 80.0386 174.41 GPRESSURE: 39833000 537.632 -59.3053 113.211 -25.664 -529.288 -36.6866 82.1071 50.7696 200.326 PRESSAVG: 39833000 -27.807 24.8861 -10.03 24.8861 30.705 -9.55334 -10.03 -9.55334 22.8821 GPRESSAVG: 39833000 -27.7636 24.9611 -10.5399 23.2683 29.1523 -8.59939 -9.68286 -13.0849 21.7103 TIMING: 39833000 CPU: 10585.9, 0.00938894/step Wall: 10585.9, 0.00938894/step, 26.5159 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39833000 1887.9311 10538.3653 6964.6987 81.1230 -81394.9394 487.3812 0.0000 0.0000 24678.2306 -36757.2094 313.6142 -61435.4400 -36577.1224 312.0294 50.4750 69.5566 350835.8164 8.5934 7.6997 PRESSURE: 39833500 107.661 -521.991 -40.4149 -521.991 -248.777 21.0174 -40.4149 21.0174 198.852 GPRESSURE: 39833500 14.1464 -300.28 -178.309 -348.427 -49.5287 -35.0521 22.2807 153.575 171.286 PRESSAVG: 39833500 -63.2115 -54.0094 -7.80545 -54.0094 43.1568 -27.5605 -7.80545 -27.5605 -20.5654 GPRESSAVG: 39833500 -64.0134 -51.6527 -7.24118 -54.4076 44.7349 -27.0021 -7.36694 -25.5147 -20.2616 TIMING: 39833500 CPU: 10590.6, 0.00925327/step Wall: 10590.6, 0.00925327/step, 26.1315 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39833500 1953.6973 10490.0916 6917.3491 103.5527 -81456.2486 688.6536 0.0000 0.0000 24513.1585 -36789.7457 311.5164 -61302.9042 -36610.5441 311.1864 19.2452 45.3012 351277.6756 -13.5400 -13.1800 PRESSURE: 39834000 126.17 49.7272 15.5344 49.7272 -360.974 -31.8382 15.5344 -31.8382 -213.903 GPRESSURE: 39834000 22.3747 282.074 -40.5169 128.153 -362.978 -92.8886 -159.853 -63.0115 -101.611 PRESSAVG: 39834000 -31.0831 -49.325 -77.1108 -49.325 18.5109 -58.1538 -77.1108 -58.1538 -3.44639 GPRESSAVG: 39834000 -31.1856 -53.1534 -76.8705 -47.3538 19.3961 -59.7408 -77.9469 -56.5788 -2.31053 TIMING: 39834000 CPU: 10595.2, 0.00922496/step Wall: 10595.2, 0.00922496/step, 26.0503 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39834000 1926.7793 10547.9974 6943.4659 94.9243 -81427.1086 642.0816 0.0000 0.0000 24562.1743 -36709.6858 312.1393 -61271.8600 -36530.2813 311.9555 -149.5693 -147.4047 352400.0561 -5.3395 -4.7000 PRESSURE: 39834500 157.169 -192.583 -546.85 -192.583 -448.704 -19.4396 -546.85 -19.4396 -160.017 GPRESSURE: 39834500 -6.70222 -114.848 -498.347 66.2921 -248.168 -120.157 -419.794 19.9469 -177.533 PRESSAVG: 39834500 -79.4827 -10.2605 -60.1121 -10.2605 46.4267 -31.792 -60.1121 -31.792 9.50282 GPRESSAVG: 39834500 -79.2958 -9.09619 -59.2595 -9.48826 46.8153 -32.7912 -58.3422 -29.7917 9.51771 TIMING: 39834500 CPU: 10599.8, 0.00920704/step Wall: 10599.8, 0.00920704/step, 25.9984 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39834500 1924.2756 10426.3226 6946.8624 88.0956 -81428.9724 817.3872 0.0000 0.0000 24423.7794 -36802.2497 310.3806 -61226.0291 -36621.1974 311.0297 -150.5171 -144.1344 351940.5868 -7.8511 -7.6543 LDB: ============= START OF LOAD BALANCING ============== 10602.2 LDB: ============== END OF LOAD BALANCING =============== 10602.2 LDB: =============== DONE WITH MIGRATION ================ 10602.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10602.6 LDB: Largest compute 898 load 0.042446 is 12.9% of average load 0.328684 LDB: Average compute 0.011221 is 3.4% of average load 0.328684 LDB: TIME 10602.6 LOAD: AVG 0.328684 MAX 0.354461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10602.6 LOAD: AVG 0.328684 MAX 0.354461 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10602.6 LOAD: AVG 0.328684 MAX 0.346383 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10602.6 LDB: =============== DONE WITH MIGRATION ================ 10602.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39835000 WRITING COORDINATES TO RESTART FILE AT STEP 39835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39835000 47.8403 74.2327 45.0618 74.2327 276.47 270.63 45.0618 270.63 -45.352 GPRESSURE: 39835000 115.095 -165.429 41.7402 87.1758 146.429 132.028 88.9324 200.924 48.7975 PRESSAVG: 39835000 -17.1892 -51.1858 -26.7866 -51.1858 25.5965 52.8048 -26.7866 52.8048 -2.78351 GPRESSAVG: 39835000 -16.1776 -51.2227 -24.8395 -52.3848 24.4479 52.1273 -27.3647 52.418 -3.19587 TIMING: 39835000 CPU: 10604.4, 0.00921911/step Wall: 10604.4, 0.00921911/step, 26.0312 hours remaining, 3835.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39835000 1948.8534 10486.9183 7007.6185 79.2296 -81548.5453 685.2445 0.0000 0.0000 24481.6582 -36859.0229 311.1161 -61340.6810 -36676.9959 310.7546 92.9860 103.4404 350935.8151 1.8746 1.6915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39835000 WRITING VELOCITIES TO RESTART FILE AT STEP 39835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39835500 -543.26 -27.2654 -19.8424 -27.2654 156.984 -139.934 -19.8424 -139.934 250.148 GPRESSURE: 39835500 -417.006 -2.3498 17.4322 -25.4927 202.6 -185.211 -32.3951 -185.137 152.87 PRESSAVG: 39835500 -48.1961 -3.41565 0.362763 -3.41565 50.241 -6.9654 0.362763 -6.9654 2.16806 GPRESSAVG: 39835500 -48.2462 -5.03858 1.44747 -2.83455 49.3156 -6.84342 -0.915454 -6.19632 2.94844 TIMING: 39835500 CPU: 10609, 0.00927905/step Wall: 10609, 0.00927905/step, 26.1992 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39835500 1891.0797 10440.4138 6894.9902 97.2588 -81224.9259 446.8355 0.0000 0.0000 24570.8244 -36883.5235 312.2492 -61454.3479 -36696.0898 310.4931 -45.3763 -20.5123 350612.3137 1.4043 1.3393 PRESSURE: 39836000 277.166 -92.0131 -157.835 -92.0131 78.2618 110.822 -157.835 110.822 -437.345 GPRESSURE: 39836000 197.568 -84.4992 -105.844 -50.1308 240.072 259.915 -332.686 174.753 -421.647 PRESSAVG: 39836000 -25.5643 16.0877 -35.7189 16.0877 52.724 9.36907 -35.7189 9.36907 2.66963 GPRESSAVG: 39836000 -26.3696 16.0322 -36.3034 16.766 52.2537 9.31817 -35.2603 10.5114 5.02187 TIMING: 39836000 CPU: 10613.7, 0.00925389/step Wall: 10613.7, 0.00925389/step, 26.1268 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39836000 1904.3956 10358.5744 6920.0668 87.1570 -81334.0877 553.7384 0.0000 0.0000 24647.7923 -36862.3632 313.2274 -61510.1555 -36678.3642 311.0199 -27.3059 5.3312 349611.8372 9.9431 10.3020 LDB: ============= START OF LOAD BALANCING ============== 10617 LDB: ============== END OF LOAD BALANCING =============== 10617 LDB: =============== DONE WITH MIGRATION ================ 10617 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10617.4 LDB: Largest compute 3310 load 0.041691 is 12.7% of average load 0.328794 LDB: Average compute 0.011230 is 3.4% of average load 0.328794 LDB: TIME 10617.4 LOAD: AVG 0.328794 MAX 0.355721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10617.4 LOAD: AVG 0.328794 MAX 0.355721 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10617.4 LOAD: AVG 0.328794 MAX 0.346238 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10617.4 LDB: =============== DONE WITH MIGRATION ================ 10617.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39836500 311.336 5.68065 87.0114 5.68065 -575.492 -204.469 87.0114 -204.469 -175.379 GPRESSURE: 39836500 462.183 -9.27572 45.1122 -51.6274 -546.223 -206.688 159.739 -52.3621 -268.384 PRESSAVG: 39836500 -11.6685 -41.2556 -35.0076 -41.2556 -10.0597 -12.305 -35.0076 -12.305 42.7738 GPRESSAVG: 39836500 -10.314 -42.7831 -34.6057 -40.2816 -9.10309 -11.3239 -34.9587 -13.2959 43.837 TIMING: 39836500 CPU: 10618.3, 0.00928446/step Wall: 10618.3, 0.00928446/step, 26.2118 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39836500 1924.5249 10521.5682 6925.6016 98.0315 -81225.6428 527.6665 0.0000 0.0000 24416.8825 -36811.3675 310.2929 -61228.2500 -36632.1691 311.0105 -146.5115 -117.4746 351806.8650 7.0152 8.1400 PRESSURE: 39837000 -79.9574 -200.202 155.955 -200.202 -111.235 120.441 155.955 120.441 -79.1753 GPRESSURE: 39837000 -129.925 -277.306 73.9926 -170.667 -20.2783 -28.7147 169.902 176.633 -38.2731 PRESSAVG: 39837000 -26.5303 -22.9747 -61.1852 -22.9747 56.6791 -8.75719 -61.1852 -8.75719 -7.45934 GPRESSAVG: 39837000 -28.824 -22.031 -61.3416 -21.3053 56.7064 -9.66519 -61.2673 -8.84984 -7.25707 TIMING: 39837000 CPU: 10622.9, 0.0092498/step Wall: 10622.9, 0.0092498/step, 26.1127 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39837000 1935.9079 10620.8930 6901.8816 90.9319 -81162.1745 615.4470 0.0000 0.0000 24469.6137 -36527.4994 310.9630 -60997.1131 -36357.4647 310.8607 -90.1225 -62.8254 353015.6642 7.5631 6.8751 PRESSURE: 39837500 256.852 101.514 147.945 101.514 -528.177 -152.877 147.945 -152.877 304.596 GPRESSURE: 39837500 182.007 177.03 170.701 21.7701 -328.51 -198.372 256.037 -144.132 235.271 PRESSAVG: 39837500 -16.1293 -21.4005 -48.9428 -21.4005 -19.3386 -36.1072 -48.9428 -36.1072 7.72744 GPRESSAVG: 39837500 -16.6642 -21.8055 -47.8703 -22.2883 -19.0231 -37.1384 -47.589 -36.8298 6.99534 TIMING: 39837500 CPU: 10627.5, 0.00916351/step Wall: 10627.5, 0.00916351/step, 25.8678 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39837500 1922.7044 10409.7376 6935.4172 88.5799 -81288.1862 743.2887 0.0000 0.0000 24347.6906 -36840.7677 309.4136 -61188.4583 -36658.4304 311.7085 11.0903 29.5895 350677.2834 -9.2468 -9.5640 LDB: ============= START OF LOAD BALANCING ============== 10631.8 LDB: ============== END OF LOAD BALANCING =============== 10631.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10631.8 LDB: ============= START OF LOAD BALANCING ============== 10632.2 LDB: Largest compute 3084 load 0.040481 is 12.3% of average load 0.327993 LDB: Average compute 0.011241 is 3.4% of average load 0.327993 LDB: TIME 10632.2 LOAD: AVG 0.327993 MAX 0.352787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10632.2 LOAD: AVG 0.327993 MAX 0.352787 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10632.2 LOAD: AVG 0.327993 MAX 0.3455 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10632.2 LDB: =============== DONE WITH MIGRATION ================ 10632.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39838000 -155.119 81.9864 -317.65 81.9864 -743.44 -48.2792 -317.65 -48.2792 -40.0751 GPRESSURE: 39838000 -268.538 178.275 -269.127 -102.976 -576.276 7.26329 -144.65 -85.4457 -1.3668 PRESSAVG: 39838000 -19.9782 -8.10655 63.0981 -8.10655 -38.8413 5.18019 63.0981 5.18019 22.7202 GPRESSAVG: 39838000 -20.1999 -9.36269 62.967 -6.71387 -39.8985 4.3316 62.6133 6.58733 23.0278 TIMING: 39838000 CPU: 10632.1, 0.00919023/step Wall: 10632.1, 0.00919023/step, 25.942 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39838000 1916.7200 10474.3320 6928.8279 81.4168 -80996.9061 568.6478 0.0000 0.0000 24349.2687 -36677.6929 309.4337 -61026.9615 -36506.4995 311.2027 -312.8783 -282.0602 351575.0744 -12.0331 -12.3569 PRESSURE: 39838500 -225.785 137.324 -18.9603 137.324 -616.285 22.27 -18.9603 22.27 -121.149 GPRESSURE: 39838500 -217.5 51.4005 -114.802 236.214 -534.644 -15.5844 -17.5301 -4.46023 -179.094 PRESSAVG: 39838500 -65.2858 -40.234 -75.9416 -40.234 20.6981 -9.86984 -75.9416 -9.86984 -9.50108 GPRESSAVG: 39838500 -64.8266 -39.374 -77.4017 -40.7692 21.9276 -8.1098 -76.1156 -9.60312 -9.43421 TIMING: 39838500 CPU: 10636.7, 0.00915505/step Wall: 10636.7, 0.00915505/step, 25.8414 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39838500 1893.4284 10405.6832 6948.2589 96.3990 -80893.9743 404.5121 0.0000 0.0000 24491.6011 -36654.0917 311.2425 -61145.6927 -36470.7935 311.6193 -321.0727 -310.4126 353384.8747 -18.0296 -17.4444 PRESSURE: 39839000 -361.01 -90.0368 -189.801 -90.0368 -124.131 81.4386 -189.801 81.4386 296.921 GPRESSURE: 39839000 -402.446 -167.42 -159.439 -58.4879 -49.805 147.319 -277.34 -10.2589 352.791 PRESSAVG: 39839000 -12.9669 -17.2907 -50.3641 -17.2907 -11.7233 -7.27657 -50.3641 -7.27657 -13.0223 GPRESSAVG: 39839000 -12.4986 -16.4602 -47.9173 -19.4498 -13.4246 -8.03578 -49.5543 -7.08493 -12.9095 TIMING: 39839000 CPU: 10641.3, 0.00926631/step Wall: 10641.3, 0.00926631/step, 26.1542 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39839000 1890.5692 10509.0714 6930.3869 103.0871 -81546.6256 689.8268 0.0000 0.0000 24657.2089 -36766.4753 313.3470 -61423.6842 -36591.9673 311.7286 -62.7400 -33.1533 351036.0030 -12.5708 -12.9443 LDB: ============= START OF LOAD BALANCING ============== 10646.5 LDB: ============== END OF LOAD BALANCING =============== 10646.5 LDB: =============== DONE WITH MIGRATION ================ 10646.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10646.9 LDB: Largest compute 304 load 0.040697 is 12.4% of average load 0.327858 LDB: Average compute 0.011199 is 3.4% of average load 0.327858 LDB: TIME 10646.9 LOAD: AVG 0.327858 MAX 0.358002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10646.9 LOAD: AVG 0.327858 MAX 0.358002 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10646.9 LOAD: AVG 0.327858 MAX 0.345165 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10646.9 LDB: =============== DONE WITH MIGRATION ================ 10646.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39839500 263.941 -293.278 -99.7585 -293.278 213.026 -6.85556 -99.7585 -6.85556 -556.569 GPRESSURE: 39839500 233.964 -220.01 -211.395 -225.368 314.943 -20.4209 44.2766 14.7287 -560.674 PRESSAVG: 39839500 34.052 -92.1547 15.7747 -92.1547 -17.6824 29.8124 15.7747 29.8124 19.1811 GPRESSAVG: 39839500 34.4507 -93.4854 13.5325 -92.5014 -17.0194 28.1997 18.1557 30.7213 18.1815 TIMING: 39839500 CPU: 10645.9, 0.00926382/step Wall: 10645.9, 0.00926382/step, 26.1458 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39839500 1913.8660 10252.8881 6884.3788 93.0320 -81147.9611 640.9727 0.0000 0.0000 24613.0030 -36749.8205 312.7852 -61362.8235 -36571.3831 311.0544 -26.5339 -3.9224 351889.6973 11.8502 11.8709 WRITING COORDINATES TO DCD FILE AT STEP 39840000 WRITING COORDINATES TO RESTART FILE AT STEP 39840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39840000 -91.5778 44.0614 169.39 44.0614 -222.512 -93.1867 169.39 -93.1867 497.023 GPRESSURE: 39840000 -51.073 -65.4722 223.928 -43.4038 -253.452 -70.4651 101.954 -10.9931 576.989 PRESSAVG: 39840000 -43.2228 -81.3562 29.2098 -81.3562 -0.0426577 -62.0948 29.2098 -62.0948 -12.0098 GPRESSAVG: 39840000 -43.3891 -79.0175 30.9543 -80.6425 -3.02486 -62.7406 28.3528 -61.4936 -10.9112 TIMING: 39840000 CPU: 10650.6, 0.00922959/step Wall: 10650.6, 0.00922959/step, 26.048 hours remaining, 3835.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39840000 1904.1082 10546.1593 6872.5230 86.7787 -81070.9959 630.2381 0.0000 0.0000 24247.0264 -36784.1623 308.1344 -61031.1887 -36613.9554 311.0504 60.9776 90.8213 351278.7139 -18.4251 -19.1084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39840000 PRESSURE: 39840500 -220.029 -180.758 -114.317 -180.758 181.985 -217.529 -114.317 -217.529 649.069 GPRESSURE: 39840500 -103.617 21.8086 -108.135 -123.903 149.102 -218.783 -61.7394 -229.344 591.209 PRESSAVG: 39840500 -51.1489 -16.3842 58.0263 -16.3842 43.5984 -34.7655 58.0263 -34.7655 -12.7893 GPRESSAVG: 39840500 -50.526 -14.6028 57.6182 -17.7539 43.1785 -33.4294 56.3842 -36.4099 -15.6783 TIMING: 39840500 CPU: 10655.2, 0.00921219/step Wall: 10655.2, 0.00921219/step, 25.9976 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39840500 1884.6202 10446.5879 6902.9701 98.8730 -81091.8595 421.8134 0.0000 0.0000 24386.8188 -36950.1761 309.9109 -61336.9948 -36769.2062 310.3648 203.6749 212.2314 351148.4240 -6.7799 -7.6753 LDB: ============= START OF LOAD BALANCING ============== 10661.3 LDB: ============== END OF LOAD BALANCING =============== 10661.3 LDB: =============== DONE WITH MIGRATION ================ 10661.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10661.7 LDB: Largest compute 1118 load 0.039725 is 12.1% of average load 0.329101 LDB: Average compute 0.011252 is 3.4% of average load 0.329101 LDB: TIME 10661.7 LOAD: AVG 0.329101 MAX 0.355854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10661.7 LOAD: AVG 0.329101 MAX 0.355854 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10661.7 LOAD: AVG 0.329101 MAX 0.346172 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10661.7 LDB: =============== DONE WITH MIGRATION ================ 10661.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39841000 104.769 -96.4583 51.3393 -96.4583 -7.80061 191.273 51.3393 191.273 -181.563 GPRESSURE: 39841000 93.494 -68.3357 -7.51111 4.32938 63.6268 231.315 -26.4112 240.334 -156.373 PRESSAVG: 39841000 -25.6779 9.07943 37.141 9.07943 44.4686 -40.139 37.141 -40.139 3.7206 GPRESSAVG: 39841000 -26.6415 8.30842 36.3362 8.66861 45.5933 -41.5282 35.0384 -42.8372 4.02988 TIMING: 39841000 CPU: 10659.8, 0.00925756/step Wall: 10659.8, 0.00925756/step, 26.1243 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39841000 1924.0263 10526.3757 6898.6217 75.4737 -81194.2672 508.1201 0.0000 0.0000 24218.4303 -37043.2193 307.7710 -61261.6496 -36874.8269 309.5634 -28.1982 0.2493 349666.6302 7.5038 7.6606 PRESSURE: 39841500 -96.3145 -291.234 4.31709 -291.234 -471.396 -249.944 4.31709 -249.944 -424.167 GPRESSURE: 39841500 -80.747 -357.667 -5.82579 -127.014 -561.826 -142.364 -124.064 -262.912 -334.053 PRESSAVG: 39841500 -53.3357 25.4188 -26.7527 25.4188 70.8706 -2.97193 -26.7527 -2.97193 -19.9523 GPRESSAVG: 39841500 -52.8737 25.5675 -24.5314 27.1031 70.3629 -3.12595 -26.3752 -2.64756 -19.936 TIMING: 39841500 CPU: 10664.4, 0.00921851/step Wall: 10664.4, 0.00921851/step, 26.0128 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39841500 1897.8759 10510.4464 6872.9567 84.1549 -81618.1384 675.7003 0.0000 0.0000 24594.1175 -36982.8867 312.5452 -61577.0042 -36806.1952 309.8078 -330.6258 -325.5420 349930.1118 -0.8058 -0.8156 PRESSURE: 39842000 -57.5445 -229.206 -85.5828 -229.206 482.922 23.8171 -85.5828 23.8171 111.091 GPRESSURE: 39842000 -13.7671 -118.604 -267.865 -170.51 524.166 81.4039 -69.0808 169.625 69.4091 PRESSAVG: 39842000 22.546 -40.1935 -41.5509 -40.1935 6.80793 24.6821 -41.5509 24.6821 -2.56629 GPRESSAVG: 39842000 20.5433 -41.3087 -43.0884 -39.6488 7.9725 25.9238 -39.7724 23.788 -2.51195 TIMING: 39842000 CPU: 10669, 0.00927618/step Wall: 10669, 0.00927618/step, 26.1743 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39842000 1903.0667 10501.1274 6881.0301 92.2727 -81278.6290 579.1856 0.0000 0.0000 24396.8002 -36925.1462 310.0377 -61321.9464 -36752.5602 310.7217 178.8227 193.2695 349667.5020 8.9292 8.6679 PRESSURE: 39842500 326.176 473.252 -280.099 473.252 -453.044 -109.022 -280.099 -109.022 -376.193 GPRESSURE: 39842500 273.925 376.788 -330.72 401.71 -432.329 -126.222 -241.186 118.867 -271.249 PRESSAVG: 39842500 22.9527 5.87525 -5.49497 5.87525 -13.5371 55.7258 -5.49497 55.7258 1.86069 GPRESSAVG: 39842500 23.7453 6.16209 -3.1203 3.79892 -13.2676 55.2832 -4.0409 55.6729 0.160554 TIMING: 39842500 CPU: 10673.7, 0.00932524/step Wall: 10673.7, 0.00932524/step, 26.3114 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39842500 1909.2676 10431.3162 6900.7179 98.8682 -81406.6369 624.0457 0.0000 0.0000 24447.1386 -36995.2828 310.6774 -61442.4213 -36813.5187 310.5463 -167.6873 -143.2179 350098.7991 3.7587 3.5461 LDB: ============= START OF LOAD BALANCING ============== 10676.2 LDB: ============== END OF LOAD BALANCING =============== 10676.2 LDB: =============== DONE WITH MIGRATION ================ 10676.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10676.5 LDB: Largest compute 3083 load 0.043732 is 13.2% of average load 0.330168 LDB: Average compute 0.011268 is 3.4% of average load 0.330168 LDB: TIME 10676.5 LOAD: AVG 0.330168 MAX 0.360276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10676.5 LOAD: AVG 0.330168 MAX 0.360276 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10676.5 LOAD: AVG 0.330168 MAX 0.34803 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10676.5 LDB: =============== DONE WITH MIGRATION ================ 10676.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39843000 -164.661 80.6024 98.8075 80.6024 159.374 -78.2343 98.8075 -78.2343 -368.235 GPRESSURE: 39843000 -147.244 190.508 299.428 54.5409 73.2444 -249.525 101.037 -211.881 -299.816 PRESSAVG: 39843000 -31.0522 1.5467 35.5437 1.5467 -24.7411 53.7348 35.5437 53.7348 -19.3562 GPRESSAVG: 39843000 -31.0839 2.67044 35.0226 2.71336 -26.5815 54.5702 35.0391 52.3692 -20.0424 TIMING: 39843000 CPU: 10678.3, 0.00926845/step Wall: 10678.3, 0.00926845/step, 26.1499 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39843000 1933.3846 10363.0902 6899.2582 90.3350 -81519.6845 745.2507 0.0000 0.0000 24284.5693 -37203.7964 308.6115 -61488.3658 -37025.8590 309.9661 -124.5072 -124.6050 351430.4628 -25.0498 -25.9026 PRESSURE: 39843500 489.464 6.08649 58.4489 6.08649 204.712 331.06 58.4489 331.06 610.319 GPRESSURE: 39843500 332.164 -59.5722 17.1382 -57.4159 276.408 279.808 -98.9103 212.748 737.837 PRESSAVG: 39843500 -37.7968 2.99309 -1.61676 2.99309 8.86714 52.7707 -1.61676 52.7707 1.21082 GPRESSAVG: 39843500 -37.6179 3.45233 -1.38816 1.30846 8.82158 52.4674 -1.43642 51.8675 1.0768 TIMING: 39843500 CPU: 10683, 0.00924359/step Wall: 10683, 0.00924358/step, 26.0785 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39843500 1914.2899 10467.8575 6912.8518 96.1048 -81537.7069 902.3381 0.0000 0.0000 24390.4471 -36853.8176 309.9570 -61244.2647 -36679.2461 309.9246 434.8317 448.8031 351215.5444 -9.2396 -9.2398 PRESSURE: 39844000 530.715 -182.932 36.9063 -182.932 0.150404 26.198 36.9063 26.198 -117.284 GPRESSURE: 39844000 469.917 -239.194 -68.7504 -347.466 -52.8508 -38.0539 190.99 112.163 -29.5253 PRESSAVG: 39844000 17.1676 -38.9357 -47.9886 -38.9357 -29.7637 -19.798 -47.9886 -19.798 7.09904 GPRESSAVG: 39844000 18.3923 -39.6491 -45.8454 -39.0393 -29.5571 -22.3842 -46.842 -20.2487 7.58162 TIMING: 39844000 CPU: 10687.6, 0.00924712/step Wall: 10687.6, 0.00924712/step, 26.0872 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39844000 1944.0025 10430.7949 6897.0828 77.2227 -81792.1191 829.3031 0.0000 0.0000 24303.9806 -37309.7326 308.8581 -61613.7132 -37137.5673 309.9476 137.8605 129.1804 350535.8720 -1.8324 -1.1944 LDB: ============= START OF LOAD BALANCING ============== 10691 LDB: ============== END OF LOAD BALANCING =============== 10691 LDB: =============== DONE WITH MIGRATION ================ 10691 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10691.3 LDB: Largest compute 3020 load 0.042790 is 13.0% of average load 0.329150 LDB: Average compute 0.011262 is 3.4% of average load 0.329150 LDB: TIME 10691.3 LOAD: AVG 0.32915 MAX 0.35148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10691.3 LOAD: AVG 0.32915 MAX 0.35148 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10691.3 LOAD: AVG 0.32915 MAX 0.34704 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10691.3 LDB: =============== DONE WITH MIGRATION ================ 10691.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39844500 62.0686 -233.739 -31.3569 -233.739 462.148 88.0473 -31.3569 88.0473 138.572 GPRESSURE: 39844500 94.9517 -387.259 119.393 -75.5191 451.867 71.0953 -19.7786 213.711 172.524 PRESSAVG: 39844500 16.8283 -13.5499 -7.90998 -13.5499 0.621412 -11.9609 -7.90998 -11.9609 -5.59262 GPRESSAVG: 39844500 16.1421 -14.1559 -6.29589 -10.9673 0.221171 -12.391 -9.6203 -11.8084 -5.02855 TIMING: 39844500 CPU: 10692.2, 0.00928829/step Wall: 10692.2, 0.0092883/step, 26.202 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39844500 1921.4273 10407.3991 6946.9075 80.2280 -81697.3845 727.2894 0.0000 0.0000 24183.8295 -37430.3038 307.3313 -61614.1333 -37260.1155 308.3908 220.9297 239.7807 349791.9839 3.9524 3.7783 WRITING COORDINATES TO DCD FILE AT STEP 39845000 WRITING COORDINATES TO RESTART FILE AT STEP 39845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39845000 309.123 -177.02 94.8967 -177.02 140.647 -61.5497 94.8967 -61.5497 109.109 GPRESSURE: 39845000 295.025 -74.7691 68.4463 -108.59 119.857 88.6761 61.3747 -182.415 172.535 PRESSAVG: 39845000 42.8767 18.9916 -62.342 18.9916 -15.9579 -47.9086 -62.342 -47.9086 13.6179 GPRESSAVG: 39845000 45.8817 18.8732 -61.1109 20.9174 -15.6262 -47.8161 -59.8723 -48.3528 12.1801 TIMING: 39845000 CPU: 10696.9, 0.00933942/step Wall: 10696.9, 0.00933942/step, 26.3449 hours remaining, 3835.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39845000 1904.6537 10387.9751 6953.1627 85.3201 -81812.5581 672.9508 0.0000 0.0000 24257.9464 -37550.5492 308.2731 -61808.4956 -37365.1066 307.9465 186.2932 195.8055 348790.1156 13.5122 14.1452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39845000 PRESSURE: 39845500 200.909 -226.654 6.64395 -226.654 -93.1646 132.702 6.64395 132.702 331.671 GPRESSURE: 39845500 165.667 -151.222 107.266 -201.846 123.985 288.889 37.6404 78.464 195.231 PRESSAVG: 39845500 -41.4215 -40.2752 -6.79029 -40.2752 27.3365 -10.0615 -6.79029 -10.0615 10.7376 GPRESSAVG: 39845500 -39.8954 -38.669 -6.89743 -38.9384 29.3257 -10.6249 -6.78202 -9.46719 8.01757 TIMING: 39845500 CPU: 10701.5, 0.00931/step Wall: 10701.5, 0.00931/step, 26.2607 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39845500 1866.7060 10534.6437 6868.5429 86.5681 -81990.8489 782.1365 0.0000 0.0000 24371.1542 -37481.0975 309.7118 -61852.2517 -37307.6088 307.7662 146.4716 161.6276 350587.0390 -1.1158 -0.8507 LDB: ============= START OF LOAD BALANCING ============== 10705.9 LDB: ============== END OF LOAD BALANCING =============== 10705.9 LDB: =============== DONE WITH MIGRATION ================ 10705.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10706.3 LDB: Largest compute 1884 load 0.043342 is 13.2% of average load 0.327828 LDB: Average compute 0.011230 is 3.4% of average load 0.327828 LDB: TIME 10706.3 LOAD: AVG 0.327828 MAX 0.36259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.39 MB LDB: TIME 10706.3 LOAD: AVG 0.327828 MAX 0.36259 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3835.39 MB LDB: TIME 10706.3 LOAD: AVG 0.327828 MAX 0.345475 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3835.39 MB LDB: ============== END OF LOAD BALANCING =============== 10706.3 LDB: =============== DONE WITH MIGRATION ================ 10706.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39846000 -365.398 -227.381 223.225 -227.381 148.396 541.252 223.225 541.252 -164.57 GPRESSURE: 39846000 -349.874 -99.4405 91.4957 -118.475 159.18 530.606 178.061 374.115 -101.95 PRESSAVG: 39846000 -18.0447 43.1243 17.783 43.1243 12.8784 -1.18552 17.783 -1.18552 -27.9042 GPRESSAVG: 39846000 -17.011 41.1379 16.3668 42.8601 10.5079 -0.765169 19.4112 0.397788 -26.9398 TIMING: 39846000 CPU: 10706.2, 0.00939031/step Wall: 10706.2, 0.00939031/step, 26.4859 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39846000 1893.4995 10354.1928 6890.2041 106.5257 -81759.4598 538.1836 0.0000 0.0000 24297.8941 -37678.9600 308.7808 -61976.8541 -37500.5932 308.0742 -127.1905 -97.5481 350111.9081 -11.0235 -11.1476 PRESSURE: 39846500 -88.3311 56.0152 265.518 56.0152 -281.97 266.567 265.518 266.567 -1041.04 GPRESSURE: 39846500 -150.36 -116.604 252.713 97.5298 -238.879 230.53 292.914 206.138 -930.85 PRESSAVG: 39846500 -22.9808 -6.83126 -35.9443 -6.83126 8.55963 38.9615 -35.9443 38.9615 -1.61075 GPRESSAVG: 39846500 -22.5515 -5.47504 -37.7729 -4.87178 10.6429 39.7051 -34.5841 40.371 -2.10518 TIMING: 39846500 CPU: 10710.9, 0.00926457/step Wall: 10710.9, 0.00926457/step, 26.1299 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39846500 1876.2998 10359.9638 6921.1786 79.5958 -81512.1203 526.7468 0.0000 0.0000 24136.3618 -37611.9736 306.7280 -61748.3355 -37437.2724 307.4631 -470.4470 -440.0296 350395.4343 -5.3440 -4.6713 PRESSURE: 39847000 82.9175 151.803 1.64991 151.803 244.288 -388.381 1.64991 -388.381 713.884 GPRESSURE: 39847000 85.7445 180.665 109.043 117.013 294.231 -259.208 82.5539 -372.684 728.354 PRESSAVG: 39847000 -18.026 -8.84696 22.9602 -8.84696 61.063 -29.2647 22.9602 -29.2647 14.5675 GPRESSAVG: 39847000 -18.2275 -8.99384 24.3314 -8.37619 61.7732 -28.6482 24.9043 -30.4515 14.5575 TIMING: 39847000 CPU: 10715.5, 0.00928336/step Wall: 10715.5, 0.00928336/step, 26.1817 hours remaining, 3835.394531 MB of memory in use. ENERGY: 39847000 1861.3113 10465.9745 6858.7771 86.6343 -81617.0649 773.0053 0.0000 0.0000 24380.0669 -37191.2956 309.8251 -61571.3624 -37014.9729 308.2719 347.0297 369.4433 349487.2595 19.2015 19.3677 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 ============== 10721.1 LDB: Largest compute 1030 load 0.041499 is 12.6% of average load 0.329209 LDB: Average compute 0.011299 is 3.4% of average load 0.329209 LDB: TIME 10721.1 LOAD: AVG 0.329209 MAX 0.356836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10721.1 LOAD: AVG 0.329209 MAX 0.356836 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10721.2 LOAD: AVG 0.329209 MAX 0.347017 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10721.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10721.2 PRESSURE: 39847500 -179.061 -119.15 316.902 -119.15 -9.24859 465.386 316.902 465.386 236.27 GPRESSURE: 39847500 -125.833 -225.508 105.992 -150.694 67.72 483.988 144.057 465.773 174.231 PRESSAVG: 39847500 34.2609 -72.7347 60.9024 -72.7347 1.36659 1.46626 60.9024 1.46626 -11.4131 GPRESSAVG: 39847500 34.3249 -72.7875 60.9777 -72.5348 1.55389 0.711027 60.7313 2.51694 -12.633 TIMING: 39847500 CPU: 10720.2, 0.00932846/step Wall: 10720.2, 0.00932846/step, 26.3075 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39847500 1946.3446 10355.6529 6937.1850 90.7799 -81164.7033 382.1975 0.0000 0.0000 24470.9988 -36981.5446 310.9806 -61452.5434 -36805.2160 311.0836 15.9868 38.7059 348630.1489 8.0715 7.7486 PRESSURE: 39848000 -123.274 206.042 -70.3131 206.042 86.7683 101.561 -70.3131 101.561 152.035 GPRESSURE: 39848000 -48.4111 46.0856 -175.278 214.199 2.25773 27.5866 37.7834 157.701 188.739 PRESSAVG: 39848000 4.07831 -28.0639 -52.3272 -28.0639 -13.8985 9.73786 -52.3272 9.73786 25.7294 GPRESSAVG: 39848000 2.95758 -27.2438 -54.1994 -26.1437 -14.844 8.96668 -52.5075 12.2801 24.9056 TIMING: 39848000 CPU: 10724.8, 0.00920353/step Wall: 10724.8, 0.00920353/step, 25.954 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39848000 1822.1192 10382.1384 6902.6746 85.1785 -81436.1413 687.1429 0.0000 0.0000 24578.5335 -36978.3542 312.3472 -61556.8877 -36799.4844 310.3479 38.5099 47.5285 350956.0420 5.3031 4.3397 PRESSURE: 39848500 -647.1 54.5951 134.414 54.5951 -302.698 -160.407 134.414 -160.407 -42.7272 GPRESSURE: 39848500 -525.322 -26.3767 114.837 -65.7988 -407.533 -200.294 202.988 -4.89106 6.95361 PRESSAVG: 39848500 -69.1877 -60.9888 22.3768 -60.9888 -16.7469 33.4608 22.3768 33.4608 -26.0382 GPRESSAVG: 39848500 -68.8381 -60.1163 24.1307 -61.53 -17.5804 33.4615 20.868 34.5678 -25.7141 TIMING: 39848500 CPU: 10729.4, 0.00916948/step Wall: 10729.4, 0.00916948/step, 25.8567 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39848500 1928.4754 10389.0372 6816.0282 89.1240 -80948.6161 411.0447 0.0000 0.0000 24505.3178 -36809.5888 311.4168 -61314.9066 -36634.9661 310.9632 -330.8418 -308.6340 351748.2497 -37.3242 -37.3775 LDB: ============= START OF LOAD BALANCING ============== 10735.5 LDB: ============== END OF LOAD BALANCING =============== 10735.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10735.5 LDB: ============= START OF LOAD BALANCING ============== 10735.9 LDB: Largest compute 898 load 0.044529 is 13.5% of average load 0.329142 LDB: Average compute 0.011288 is 3.4% of average load 0.329142 LDB: TIME 10735.9 LOAD: AVG 0.329142 MAX 0.360578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10735.9 LOAD: AVG 0.329142 MAX 0.360578 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10735.9 LOAD: AVG 0.329142 MAX 0.346938 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10735.9 LDB: =============== DONE WITH MIGRATION ================ 10735.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39849000 -127.955 77.5952 38.6763 77.5952 -198.947 14.9018 38.6763 14.9018 289.849 GPRESSURE: 39849000 -11.1456 22.5041 76.0639 113.069 -258.217 70.417 52.0515 22.6302 285.667 PRESSAVG: 39849000 -17.8122 12.9247 2.07637 12.9247 64.9971 34.4309 2.07637 34.4309 -1.3003 GPRESSAVG: 39849000 -18.0533 12.5135 1.14413 13.7147 63.292 36.9235 2.36181 33.341 -0.049252 TIMING: 39849000 CPU: 10734, 0.00922753/step Wall: 10734, 0.00922753/step, 26.0191 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39849000 1890.8685 10438.2331 6896.1578 95.5119 -81251.2381 613.2494 0.0000 0.0000 24355.4125 -36961.8049 309.5118 -61317.2174 -36779.1360 310.6447 -12.3509 5.4347 349765.6938 15.2948 15.0631 PRESSURE: 39849500 299.657 6.35316 -334.188 6.35316 526.745 -78.447 -334.188 -78.447 142.284 GPRESSURE: 39849500 297.924 -110.323 -307.774 93.3195 635.042 -0.524655 -324.221 -75.0735 68.5334 PRESSAVG: 39849500 -60.9043 -20.2748 3.75083 -20.2748 34.8384 16.5284 3.75083 16.5284 -1.07508 GPRESSAVG: 39849500 -59.7926 -20.7053 3.57498 -20.672 35.9936 16.621 2.13215 15.6603 -2.03335 TIMING: 39849500 CPU: 10738.6, 0.00926414/step Wall: 10738.6, 0.00926414/step, 26.121 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39849500 1880.2124 10401.3379 6868.1143 88.1958 -81208.8180 577.5847 0.0000 0.0000 24329.2432 -37064.1296 309.1792 -61393.3728 -36877.2407 310.1912 322.8955 333.8331 349801.4492 -9.0470 -8.6108 WRITING COORDINATES TO DCD FILE AT STEP 39850000 WRITING COORDINATES TO RESTART FILE AT STEP 39850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39850000 -251.962 -43.0812 -18.3328 -43.0812 -40.7209 110.643 -18.3328 110.643 -324.494 GPRESSURE: 39850000 -80.022 -172.359 -65.0912 -89.909 -99.9179 -48.5212 88.8189 274.798 -392.03 PRESSAVG: 39850000 25.8958 -7.94063 -40.6055 -7.94063 -24.0728 -5.07059 -40.6055 -5.07059 -12.7439 GPRESSAVG: 39850000 26.6364 -9.02445 -40.9863 -8.06598 -25.3187 -7.38803 -40.8426 -1.40015 -13.2557 TIMING: 39850000 CPU: 10743.3, 0.00936256/step Wall: 10743.3, 0.00936256/step, 26.3972 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39850000 1953.6504 10429.1456 6838.1418 85.3826 -81230.3294 558.2965 0.0000 0.0000 24262.8246 -37102.8879 308.3351 -61365.7125 -36935.4086 309.6422 -205.7255 -190.6566 352114.8304 -3.6403 -3.9793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39850000 PRESSURE: 39850500 74.7753 -58.1103 -102.566 -58.1103 -258.292 -288.237 -102.566 -288.237 -140.154 GPRESSURE: 39850500 38.0409 9.76984 -28.0676 -42.8898 -181.71 -300.429 -207.012 -265.718 -107.019 PRESSAVG: 39850500 32.056 -47.3357 -8.0237 -47.3357 -15.2922 -1.192 -8.0237 -1.192 4.64675 GPRESSAVG: 39850500 32.6168 -46.8072 -8.81432 -46.9978 -16.772 -1.59455 -9.35174 -0.333184 3.04828 TIMING: 39850500 CPU: 10747.9, 0.00924125/step Wall: 10747.9, 0.00924125/step, 26.0539 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39850500 1904.4603 10374.5210 6850.2046 96.9486 -81540.6130 633.3944 0.0000 0.0000 24555.0775 -37126.0065 312.0491 -61681.0841 -36956.4163 309.2094 -107.8902 -83.5626 349577.4151 7.1368 6.2977 LDB: ============= START OF LOAD BALANCING ============== 10750.4 LDB: ============== END OF LOAD BALANCING =============== 10750.4 LDB: =============== DONE WITH MIGRATION ================ 10750.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10750.7 LDB: Largest compute 454 load 0.041494 is 12.6% of average load 0.329574 LDB: Average compute 0.011282 is 3.4% of average load 0.329574 LDB: TIME 10750.8 LOAD: AVG 0.329574 MAX 0.362685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10750.8 LOAD: AVG 0.329574 MAX 0.362685 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10750.8 LOAD: AVG 0.329574 MAX 0.34637 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10750.8 LDB: =============== DONE WITH MIGRATION ================ 10750.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39851000 49.0001 135.433 452.365 135.433 22.1471 -48.367 452.365 -48.367 4.75083 GPRESSURE: 39851000 36.0512 1.43134 330.096 179.686 144.354 -141.546 413.987 -233.319 23.1072 PRESSAVG: 39851000 31.7853 -4.77213 -28.5563 -4.77213 -41.964 -75.0492 -28.5563 -75.0492 -32.9102 GPRESSAVG: 39851000 31.4865 -5.32727 -29.8934 -3.87509 -41.6277 -75.3153 -27.5387 -76.7941 -32.3279 TIMING: 39851000 CPU: 10752.5, 0.00926703/step Wall: 10752.5, 0.00926703/step, 26.1253 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39851000 2008.5136 10460.6150 6901.6525 103.6334 -81304.3189 587.7677 0.0000 0.0000 24259.5810 -36982.5556 308.2939 -61242.1367 -36803.5211 310.9896 25.2993 67.8376 350442.4836 -14.3630 -14.1564 PRESSURE: 39851500 494.363 -60.6263 -244.373 -60.6263 -313.493 276.004 -244.373 276.004 -94.1935 GPRESSURE: 39851500 371.539 -148.955 -109.591 28.1606 -167.343 242.279 -141.786 101.389 -84.7142 PRESSAVG: 39851500 -47.5367 1.35021 19.422 1.35021 42.4137 51.8178 19.422 51.8178 18.6474 GPRESSAVG: 39851500 -47.2745 2.82558 19.603 2.61696 42.1046 52.2432 19.6642 50.8159 17.4381 TIMING: 39851500 CPU: 10757.2, 0.00930304/step Wall: 10757.2, 0.00930304/step, 26.2255 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39851500 1956.4524 10513.9303 6862.6604 82.2650 -81311.1931 546.4151 0.0000 0.0000 24483.4049 -36866.0649 311.1383 -61349.4698 -36698.0867 311.0422 28.8922 39.8273 350385.9883 4.5081 4.0894 PRESSURE: 39852000 -114.269 190.188 76.5328 190.188 376.351 160.051 76.5328 160.051 -138.489 GPRESSURE: 39852000 53.5925 44.2999 117.806 94.1921 341.121 60.923 -31.1245 144.145 -178.698 PRESSAVG: 39852000 14.6389 -24.9498 17.6549 -24.9498 5.29811 18.7482 17.6549 18.7482 -8.79909 GPRESSAVG: 39852000 14.5988 -24.5882 19.0445 -25.0249 4.06137 19.5675 17.3367 17.8303 -7.33841 TIMING: 39852000 CPU: 10761.9, 0.00931612/step Wall: 10761.9, 0.00931612/step, 26.2611 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39852000 1877.4857 10426.1585 6862.4698 82.4815 -81525.2571 613.8214 0.0000 0.0000 24394.5364 -37268.3037 310.0089 -61662.8401 -37098.5013 310.0527 41.1976 72.0050 349820.9116 3.7126 3.7739 LDB: ============= START OF LOAD BALANCING ============== 10765.2 LDB: ============== END OF LOAD BALANCING =============== 10765.2 LDB: =============== DONE WITH MIGRATION ================ 10765.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10765.6 LDB: Largest compute 1118 load 0.042984 is 13.0% of average load 0.330489 LDB: Average compute 0.011288 is 3.4% of average load 0.330489 LDB: TIME 10765.6 LOAD: AVG 0.330489 MAX 0.358158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10765.6 LOAD: AVG 0.330489 MAX 0.358158 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10765.6 LOAD: AVG 0.330489 MAX 0.348434 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10765.6 LDB: =============== DONE WITH MIGRATION ================ 10765.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39852500 274.448 241.362 11.4328 241.362 99.8301 -69.5157 11.4328 -69.5157 13.3218 GPRESSURE: 39852500 337.734 303.644 -47.368 113.577 84.7683 -57.7508 -33.4484 -176.512 11.1219 PRESSAVG: 39852500 14.5267 -51.8641 30.9177 -51.8641 36.8325 45.2332 30.9177 45.2332 21.7823 GPRESSAVG: 39852500 15.1358 -52.4604 31.6853 -51.7279 38.4316 44.0822 31.3965 45.524 22.0972 TIMING: 39852500 CPU: 10766.5, 0.0092643/step Wall: 10766.5, 0.0092643/step, 26.1138 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39852500 1883.0119 10437.3862 6868.3279 91.5260 -81342.2242 636.7360 0.0000 0.0000 24313.1243 -37112.1119 308.9743 -61425.2362 -36938.5931 309.5346 129.2001 144.5415 349436.4206 24.3805 25.2215 PRESSURE: 39853000 147.044 15.2475 160.872 15.2475 717.962 -90.2596 160.872 -90.2596 -368.058 GPRESSURE: 39853000 212.209 83.6936 70.349 25.0645 606.375 -75.268 106.165 -80.7471 -330.804 PRESSAVG: 39853000 10.3516 -24.6896 1.62171 -24.6896 -15.0479 12.2705 1.62171 12.2705 -8.27302 GPRESSAVG: 39853000 11.7172 -23.548 1.43059 -24.4937 -15.0456 12.2751 2.19693 12.6478 -8.44315 TIMING: 39853000 CPU: 10771.1, 0.00922817/step Wall: 10771.1, 0.00922817/step, 26.0106 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39853000 1897.1379 10543.8028 6900.7069 89.5775 -81520.2122 496.6740 0.0000 0.0000 24422.7550 -37169.5581 310.3675 -61592.3131 -36988.6483 309.9464 165.6494 162.5932 347249.4184 -4.3231 -3.9239 PRESSURE: 39853500 83.3821 146.205 -249.736 146.205 241.303 275.227 -249.736 275.227 138.309 GPRESSURE: 39853500 87.2743 149.853 -371.609 160.842 274.972 214.86 -266.617 82.5402 227.871 PRESSAVG: 39853500 7.98635 -4.10831 16.1484 -4.10831 -40.553 -52.1353 16.1484 -52.1353 -19.6826 GPRESSAVG: 39853500 9.60092 -2.52418 15.702 -2.0739 -40.2778 -50.6293 15.5961 -54.7753 -20.0721 TIMING: 39853500 CPU: 10775.7, 0.0092805/step Wall: 10775.7, 0.0092805/step, 26.1568 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39853500 1932.3230 10438.1938 6903.0478 82.5071 -81533.0525 507.9766 0.0000 0.0000 24573.1940 -37095.8103 312.2793 -61669.0043 -36915.6871 310.5668 154.3315 196.7059 348933.6045 -17.4164 -16.9163 LDB: ============= START OF LOAD BALANCING ============== 10780.1 LDB: ============== END OF LOAD BALANCING =============== 10780.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10780.1 LDB: ============= START OF LOAD BALANCING ============== 10780.5 LDB: Largest compute 3020 load 0.041900 is 12.7% of average load 0.329816 LDB: Average compute 0.011292 is 3.4% of average load 0.329816 LDB: TIME 10780.5 LOAD: AVG 0.329816 MAX 0.367651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10780.5 LOAD: AVG 0.329816 MAX 0.367651 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10780.5 LOAD: AVG 0.329816 MAX 0.347014 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10780.5 LDB: =============== DONE WITH MIGRATION ================ 10780.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39854000 296.118 -69.5018 -41.9257 -69.5018 307.756 -181.405 -41.9257 -181.405 313.024 GPRESSURE: 39854000 237.512 -43.3298 -100.073 -134.419 454.912 -194.073 17.3633 -235.756 265.14 PRESSAVG: 39854000 -2.44346 -12.5347 -52.4468 -12.5347 -25.477 5.57874 -52.4468 5.57874 -41.7993 GPRESSAVG: 39854000 -3.14989 -14.9126 -52.1692 -11.1183 -25.4839 5.18773 -51.7571 6.79328 -39.4815 TIMING: 39854000 CPU: 10780.4, 0.00931719/step Wall: 10780.4, 0.00931719/step, 26.2589 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39854000 1907.9076 10600.8870 6926.3887 100.6096 -81482.3880 624.8855 0.0000 0.0000 24308.7407 -37012.9688 308.9186 -61321.7095 -36837.2854 309.8374 305.6330 319.1883 349267.3707 -23.2399 -22.7051 PRESSURE: 39854500 193.914 321.096 180.2 321.096 67.0491 132.152 180.2 132.152 42.7796 GPRESSURE: 39854500 264.964 176.989 122.534 195.53 47.5912 88.3196 280.966 35.0506 74.1576 PRESSAVG: 39854500 -11.8683 35.6976 -20.9489 35.6976 -24.2851 -13.503 -20.9489 -13.503 22.0053 GPRESSAVG: 39854500 -13.2049 35.5143 -23.2768 35.3528 -24.107 -13.4793 -19.4736 -13.7371 22.5972 TIMING: 39854500 CPU: 10785.1, 0.00930428/step Wall: 10785.1, 0.00930428/step, 26.2213 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39854500 1924.6906 10449.8536 6836.3451 88.3162 -81482.9831 602.3112 0.0000 0.0000 24496.3740 -37085.0923 311.3031 -61581.4663 -36904.0808 310.7475 101.2476 128.9044 350438.8116 -4.7161 -4.9049 WRITING COORDINATES TO DCD FILE AT STEP 39855000 WRITING COORDINATES TO RESTART FILE AT STEP 39855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39855000 -357.923 216.314 -271.18 216.314 -199.159 -137.28 -271.18 -137.28 -475.181 GPRESSURE: 39855000 -193.068 234.757 -250.072 268.948 -237.484 -35.8495 -251.3 -254.572 -492.533 PRESSAVG: 39855000 -17.2449 -18.8228 -14.378 -18.8228 73.5159 2.48441 -14.378 2.48441 21.8429 GPRESSAVG: 39855000 -19.2278 -15.8044 -14.036 -18.2635 74.2224 1.06687 -14.2067 1.5127 22.5089 TIMING: 39855000 CPU: 10789.7, 0.00923264/step Wall: 10789.7, 0.00923264/step, 26.0181 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39855000 1939.1785 10623.6663 6882.6702 83.4855 -81088.0043 332.8755 0.0000 0.0000 24224.0121 -37002.1162 307.8419 -61226.1283 -36826.8187 309.8433 -344.0877 -307.6950 349842.0060 26.0380 25.8345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39855000 LDB: ============= START OF LOAD BALANCING ============== 10794.9 LDB: ============== END OF LOAD BALANCING =============== 10794.9 LDB: =============== DONE WITH MIGRATION ================ 10794.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10795.3 LDB: Largest compute 832 load 0.041574 is 12.6% of average load 0.330496 LDB: Average compute 0.011291 is 3.4% of average load 0.330496 LDB: TIME 10795.3 LOAD: AVG 0.330496 MAX 0.359709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10795.3 LOAD: AVG 0.330496 MAX 0.359709 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10795.3 LOAD: AVG 0.330496 MAX 0.3483 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10795.3 LDB: =============== DONE WITH MIGRATION ================ 10795.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39855500 -45.9245 11.3613 29.6282 11.3613 430.841 33.3581 29.6282 33.3581 454.946 GPRESSURE: 39855500 -85.7391 90.4073 -77.3834 -54.5301 534.725 162.689 87.3189 50.9084 429.942 PRESSAVG: 39855500 52.5184 79.6171 -22.5085 79.6171 -14.9156 -38.0779 -22.5085 -38.0779 -1.58922 GPRESSAVG: 39855500 50.7629 78.8539 -23.8781 79.3947 -13.9448 -36.4874 -24.6491 -37.0154 -0.447625 TIMING: 39855500 CPU: 10794.3, 0.00926737/step Wall: 10794.3, 0.00926737/step, 26.1147 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39855500 1896.6679 10482.6880 6879.1021 88.7555 -81672.6251 611.1821 0.0000 0.0000 24500.8084 -37213.4210 311.3595 -61714.2294 -37028.7705 310.2053 279.9542 292.9758 348922.2878 12.0045 12.1235 PRESSURE: 39856000 173.574 220.577 -121.162 220.577 183.55 322.996 -121.162 322.996 -292.873 GPRESSURE: 39856000 199.653 62.333 40.0885 206.7 184.054 183.026 -174.85 212.565 -219.001 PRESSAVG: 39856000 16.8043 47.0733 -34.9272 47.0733 41.2591 15.2945 -34.9272 15.2945 21.6239 GPRESSAVG: 39856000 18.3189 44.8189 -33.864 48.7187 42.3559 17.3889 -34.9411 14.4683 20.5079 TIMING: 39856000 CPU: 10798.9, 0.0092413/step Wall: 10798.9, 0.0092413/step, 26.0399 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39856000 1843.7012 10497.0313 6897.2996 94.2158 -81306.3389 359.4799 0.0000 0.0000 24426.6460 -37187.9650 310.4170 -61614.6111 -37007.6440 310.6906 21.4167 54.9021 349933.1231 26.5624 27.0609 PRESSURE: 39856500 -398.343 350.953 -140.403 350.953 -61.3413 -64.4292 -140.403 -64.4292 -614.147 GPRESSURE: 39856500 -247.214 329.363 -204.355 207.379 -219.441 -36.3258 -212.615 -196.618 -599.626 PRESSAVG: 39856500 -29.1089 72.9877 -10.8545 72.9877 -29.3572 2.62113 -10.8545 2.62113 9.16364 GPRESSAVG: 39856500 -29.8934 73.8012 -12.2059 73.9577 -30.8895 1.91805 -8.81681 3.98054 9.01588 TIMING: 39856500 CPU: 10803.5, 0.00924161/step Wall: 10803.5, 0.00924161/step, 26.0395 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39856500 1865.6588 10368.5704 6871.7246 80.9213 -81216.5008 453.6367 0.0000 0.0000 24524.9968 -37050.9921 311.6669 -61575.9889 -36869.2821 310.1476 -357.9437 -355.4270 350710.2821 -16.4342 -17.2557 LDB: ============= START OF LOAD BALANCING ============== 10809.7 LDB: ============== END OF LOAD BALANCING =============== 10809.7 LDB: =============== DONE WITH MIGRATION ================ 10809.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10810.1 LDB: Largest compute 898 load 0.043341 is 13.2% of average load 0.329022 LDB: Average compute 0.011296 is 3.4% of average load 0.329022 LDB: TIME 10810.1 LOAD: AVG 0.329022 MAX 0.355022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10810.1 LOAD: AVG 0.329022 MAX 0.355022 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10810.1 LOAD: AVG 0.329022 MAX 0.345978 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10810.1 LDB: =============== DONE WITH MIGRATION ================ 10810.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39857000 38.9205 106.045 -147.999 106.045 21.3753 399.03 -147.999 399.03 -18.4417 GPRESSURE: 39857000 91.8577 -26.7971 -77.7376 134.781 -41.4411 481.792 -123.191 305.302 5.84263 PRESSAVG: 39857000 34.1731 119.706 -87.2387 119.706 -24.1712 28.4998 -87.2387 28.4998 29.1354 GPRESSAVG: 39857000 35.0552 120.213 -86.2453 118.37 -23.9615 26.7137 -90.6187 30.345 27.2656 TIMING: 39857000 CPU: 10808.2, 0.00927642/step Wall: 10808.2, 0.00927642/step, 26.1363 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39857000 1936.0810 10467.1907 6911.1947 92.1415 -81788.1649 676.9507 0.0000 0.0000 24431.3808 -37273.2254 310.4772 -61704.6062 -37095.0286 310.1244 13.9514 18.7531 348884.4348 13.0458 12.7864 PRESSURE: 39857500 232.716 -34.3856 100.202 -34.3856 -127.209 -126.749 100.202 -126.749 342.605 GPRESSURE: 39857500 106.139 28.4976 -100.576 -85.1192 -36.6232 -83.5852 271.028 51.8987 448.466 PRESSAVG: 39857500 69.0341 30.1304 -68.2204 30.1304 -61.9907 -0.239887 -68.2204 -0.239887 15.8455 GPRESSAVG: 39857500 69.8818 29.9913 -70.946 29.6511 -61.5801 0.779702 -67.1821 -2.61982 15.1811 TIMING: 39857500 CPU: 10812.8, 0.00923988/step Wall: 10812.8, 0.00923988/step, 26.0321 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39857500 1942.1858 10311.3261 6908.6963 96.1093 -81538.9919 809.2800 0.0000 0.0000 24439.0840 -37032.3104 310.5751 -61471.3944 -36857.4412 309.8994 149.3710 172.6605 350431.4010 7.6296 7.8276 PRESSURE: 39858000 429.456 104.095 -52.1068 104.095 -282.859 -76.9344 -52.1068 -76.9344 -238.499 GPRESSURE: 39858000 314.249 47.3756 120.39 7.91879 -217.781 -138.824 -60.649 -161.996 -164.287 PRESSAVG: 39858000 70.1668 -19.067 6.4155 -19.067 -97.5084 26.6165 6.4155 26.6165 3.48695 GPRESSAVG: 39858000 70.679 -20.1558 9.48803 -19.9442 -95.171 26.3292 7.52233 27.4129 5.24946 TIMING: 39858000 CPU: 10817.4, 0.0092542/step Wall: 10817.4, 0.0092542/step, 26.0711 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39858000 1946.3968 10323.5011 6882.2504 94.3486 -81272.9690 587.7200 0.0000 0.0000 24454.0800 -36984.6721 310.7656 -61438.7520 -36816.7589 310.9800 -30.6342 -22.6065 350799.8420 -7.9516 -6.4142 PRESSURE: 39858500 577.956 99.0577 191.27 99.0577 460.519 -359.868 191.27 -359.868 529.142 GPRESSURE: 39858500 528.924 -15.7018 57.6377 40.4229 510.401 -394.165 276.401 -411.98 564.489 PRESSAVG: 39858500 15.6964 -23.0347 -8.39142 -23.0347 25.6066 22.0922 -8.39142 22.0922 12.4034 GPRESSAVG: 39858500 15.9133 -22.9871 -10.5592 -20.2675 21.8814 21.8098 -7.77267 22.2726 11.8072 TIMING: 39858500 CPU: 10822.1, 0.00928266/step Wall: 10822.1, 0.00928266/step, 26.15 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39858500 1869.2738 10419.5249 6946.2583 92.3892 -81464.8386 672.0997 0.0000 0.0000 24313.4246 -37151.8680 308.9782 -61465.2926 -36977.4961 309.8953 522.5393 534.6045 349876.5756 17.9021 16.5340 LDB: ============= START OF LOAD BALANCING ============== 10824.5 LDB: ============== END OF LOAD BALANCING =============== 10824.5 LDB: =============== DONE WITH MIGRATION ================ 10824.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10824.9 LDB: Largest compute 898 load 0.042946 is 13.1% of average load 0.328634 LDB: Average compute 0.011257 is 3.4% of average load 0.328634 LDB: TIME 10824.9 LOAD: AVG 0.328634 MAX 0.35905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10824.9 LOAD: AVG 0.328634 MAX 0.35905 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10824.9 LOAD: AVG 0.328634 MAX 0.346173 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10824.9 LDB: =============== DONE WITH MIGRATION ================ 10824.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39859000 -373.397 411.753 -268.926 411.753 507.841 281.707 -268.926 281.707 -104.145 GPRESSURE: 39859000 -181.355 237.835 -225.016 412.543 413.807 336.431 -340.49 239.891 -123.819 PRESSAVG: 39859000 40.859 -26.7201 10.0867 -26.7201 12.6989 5.7393 10.0867 5.7393 -22.0008 GPRESSAVG: 39859000 42.7837 -27.8392 10.724 -26.5535 12.0892 7.33383 11.5411 4.986 -21.4782 TIMING: 39859000 CPU: 10826.7, 0.00926111/step Wall: 10826.7, 0.00926111/step, 26.088 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39859000 1882.1464 10410.1865 6931.1965 83.9538 -81845.6723 847.8420 0.0000 0.0000 24269.0952 -37421.2519 308.4148 -61690.3470 -37244.7479 309.4138 10.0998 36.2109 349243.0840 10.5190 11.1316 PRESSURE: 39859500 -617.803 -122.827 2.469 -122.827 37.6538 89.266 2.469 89.266 -206.925 GPRESSURE: 39859500 -595.785 -45.1096 -72.1843 -116.396 200.288 34.3086 -93.7854 204.755 -279.403 PRESSAVG: 39859500 20.8133 -37.2854 19.3965 -37.2854 8.98735 53.9802 19.3965 53.9802 -6.08375 GPRESSAVG: 39859500 21.2087 -38.2871 19.0761 -35.6789 8.12683 55.3201 19.5095 52.8088 -5.82459 TIMING: 39859500 CPU: 10831.4, 0.0092971/step Wall: 10831.4, 0.0092971/step, 26.1881 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39859500 1934.8286 10451.1011 6854.3558 98.4455 -81725.7846 595.0941 0.0000 0.0000 24477.2472 -37314.7123 311.0600 -61791.9595 -37128.9079 309.0571 -262.3580 -224.9667 349241.1998 7.9056 7.8370 WRITING COORDINATES TO DCD FILE AT STEP 39860000 WRITING COORDINATES TO RESTART FILE AT STEP 39860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39860000 -69.8828 277.407 -351.558 277.407 -122.234 -297.028 -351.558 -297.028 -262.568 GPRESSURE: 39860000 -38.336 229.91 -259.935 322.715 -83.2368 -351.46 -289.543 -352.48 -234.914 PRESSAVG: 39860000 -35.5441 48.6203 27.7907 48.6203 34.296 10.739 27.7907 10.739 -34.5127 GPRESSAVG: 39860000 -33.8733 48.1445 27.2262 51.4651 34.5834 9.45181 29.1408 9.05995 -33.8413 TIMING: 39860000 CPU: 10836.4, 0.010133/step Wall: 10836.4, 0.010133/step, 28.5413 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39860000 1878.5753 10459.2580 6858.6693 88.1864 -81453.2712 583.9736 0.0000 0.0000 24364.2692 -37220.3395 309.6243 -61584.6086 -37039.0642 309.0810 -151.5617 -118.8289 349381.3136 -11.9202 -11.0438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39860000 LDB: ============= START OF LOAD BALANCING ============== 10839.8 LDB: ============== END OF LOAD BALANCING =============== 10839.8 LDB: =============== DONE WITH MIGRATION ================ 10839.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10840.2 LDB: Largest compute 1576 load 0.040710 is 12.4% of average load 0.329024 LDB: Average compute 0.011257 is 3.4% of average load 0.329024 LDB: TIME 10840.2 LOAD: AVG 0.329024 MAX 0.35672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10840.2 LOAD: AVG 0.329024 MAX 0.35672 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10840.2 LOAD: AVG 0.329024 MAX 0.34669 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10840.2 LDB: =============== DONE WITH MIGRATION ================ 10840.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39860500 -342.889 193.241 73.9024 193.241 19.0699 -114.825 73.9024 -114.825 -585.313 GPRESSURE: 39860500 -293.002 205.17 13.6729 235.257 32.8178 -120.907 -6.97331 -298.496 -598.663 PRESSAVG: 39860500 -27.1232 58.6855 -28.4538 58.6855 9.09999 -1.15805 -28.4538 -1.15805 3.84672 GPRESSAVG: 39860500 -26.1574 59.0846 -28.7644 57.4451 9.67435 -0.408324 -29.261 -1.69304 2.57185 TIMING: 39860500 CPU: 10841.1, 0.00926254/step Wall: 10841.1, 0.00926255/step, 26.0882 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39860500 1908.2337 10408.7196 6865.8535 83.0153 -81467.2628 625.9475 0.0000 0.0000 24349.6644 -37225.8289 309.4387 -61575.4933 -37052.0817 309.6071 -303.0440 -286.2823 350198.6817 -4.7255 -4.6371 PRESSURE: 39861000 -9.82425 -82.7733 29.6063 -82.7733 542.689 75.6789 29.6063 75.6789 199.879 GPRESSURE: 39861000 -18.0763 65.3674 -88.9154 -35.202 566.201 126.86 42.3554 55.7059 253.389 PRESSAVG: 39861000 -14.294 30.0165 -51.2929 30.0165 6.97046 -25.1962 -51.2929 -25.1962 -3.89239 GPRESSAVG: 39861000 -13.5341 29.1334 -51.3816 30.0469 7.30221 -25.025 -52.278 -24.3564 -5.55462 TIMING: 39861000 CPU: 10845.7, 0.0092836/step Wall: 10845.7, 0.0092836/step, 26.1462 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39861000 1910.2208 10457.4160 6865.6865 112.0614 -81714.2965 877.4996 0.0000 0.0000 24352.3736 -37139.0386 309.4731 -61491.4122 -36961.8719 310.1577 244.2478 267.1711 349509.4364 -3.7386 -3.9288 PRESSURE: 39861500 92.4788 -135.344 -12.2374 -135.344 742.464 535.909 -12.2374 535.909 -480.166 GPRESSURE: 39861500 159.547 -146.89 -72.3583 -48.6199 677.1 539.691 74.3594 294.34 -411.847 PRESSAVG: 39861500 5.54068 -41.9592 -50.3768 -41.9592 -16.5682 9.12345 -50.3768 9.12345 11.4785 GPRESSAVG: 39861500 3.21631 -41.0787 -50.7177 -41.2973 -15.6865 10.2263 -49.4487 9.46405 10.9417 TIMING: 39861500 CPU: 10850.3, 0.0092275/step Wall: 10850.3, 0.0092275/step, 25.987 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39861500 1882.5327 10395.7313 6916.7013 95.0735 -81665.2514 720.3204 0.0000 0.0000 24338.3975 -37316.4946 309.2955 -61654.8921 -37140.5883 309.6373 118.2588 141.6001 349868.5850 0.1503 -0.5095 LDB: ============= START OF LOAD BALANCING ============== 10854.6 LDB: ============== END OF LOAD BALANCING =============== 10854.6 LDB: =============== DONE WITH MIGRATION ================ 10854.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10855 LDB: Largest compute 3083 load 0.043105 is 13.1% of average load 0.329218 LDB: Average compute 0.011235 is 3.4% of average load 0.329218 LDB: TIME 10855 LOAD: AVG 0.329218 MAX 0.358371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10855 LOAD: AVG 0.329218 MAX 0.358371 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10855 LOAD: AVG 0.329218 MAX 0.346889 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10855 LDB: =============== DONE WITH MIGRATION ================ 10855 Info: useSync: 1 useProxySync: 0 PRESSURE: 39862000 682.814 -48.5883 54.3996 -48.5883 69.4204 163.963 54.3996 163.963 57.5303 GPRESSURE: 39862000 825.403 -134.335 110.782 13.1194 106.645 185.345 -41.7655 334.891 -57.7253 PRESSAVG: 39862000 63.5034 -45.8547 15.8621 -45.8547 -69.3465 -15.3945 15.8621 -15.3945 -21.054 GPRESSAVG: 39862000 66.0795 -43.2551 16.3966 -44.844 -68.5391 -13.93 15.0063 -14.9515 -21.7185 TIMING: 39862000 CPU: 10855, 0.009348/step Wall: 10855, 0.009348/step, 26.325 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39862000 1849.8991 10465.8906 6890.0801 96.1000 -81460.7229 607.4546 0.0000 0.0000 24337.9403 -37213.3582 309.2897 -61551.2985 -37031.5710 309.0297 269.9217 291.4410 349078.6409 -8.9657 -8.0594 PRESSURE: 39862500 76.3753 194.702 -43.7527 194.702 198.899 -338.415 -43.7527 -338.415 361.908 GPRESSURE: 39862500 108.706 197.658 59.0526 218.857 276.126 -408.743 9.00961 -169.628 301.454 PRESSAVG: 39862500 14.5948 18.6535 25.0039 18.6535 -33.5649 -56.5201 25.0039 -56.5201 12.8311 GPRESSAVG: 39862500 16.6814 17.004 25.3863 18.0793 -31.5494 -56.7558 24.2107 -55.0883 12.7539 TIMING: 39862500 CPU: 10859.6, 0.00922837/step Wall: 10859.6, 0.00922837/step, 25.9868 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39862500 1850.0586 10506.5410 6906.7539 92.1564 -81522.1546 576.4252 0.0000 0.0000 24413.3680 -37176.8515 310.2483 -61590.2196 -37001.9690 309.2805 212.3940 228.7622 349400.0150 -2.0463 -0.7047 PRESSURE: 39863000 -242.966 138.577 -132.777 138.577 -29.9901 -434.857 -132.777 -434.857 292.08 GPRESSURE: 39863000 -363.932 20.2353 -79.2832 71.5827 128.761 -412.453 -122.977 -363.494 321.199 PRESSAVG: 39863000 10.2576 49.2162 52.3974 49.2162 -20.615 -58.1523 52.3974 -58.1523 18.1305 GPRESSAVG: 39863000 11.4919 48.5062 52.0259 50.4345 -19.4413 -56.8826 53.2114 -58.8506 17.0351 TIMING: 39863000 CPU: 10864.2, 0.00930879/step Wall: 10864.2, 0.00930879/step, 26.212 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39863000 1944.0336 10422.7620 6866.6466 100.2875 -81652.6062 743.7918 0.0000 0.0000 24278.8307 -37296.2541 308.5385 -61575.0848 -37115.4186 309.8202 6.3746 28.6761 349403.1363 2.5911 3.0285 LDB: ============= START OF LOAD BALANCING ============== 10869.5 LDB: ============== END OF LOAD BALANCING =============== 10869.5 LDB: =============== DONE WITH MIGRATION ================ 10869.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10869.9 LDB: Largest compute 898 load 0.048194 is 14.6% of average load 0.329945 LDB: Average compute 0.011274 is 3.4% of average load 0.329945 LDB: TIME 10869.9 LOAD: AVG 0.329945 MAX 0.357739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10869.9 LOAD: AVG 0.329945 MAX 0.357739 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10869.9 LOAD: AVG 0.329945 MAX 0.347266 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10869.9 LDB: =============== DONE WITH MIGRATION ================ 10869.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39863500 336.362 -122.553 354.166 -122.553 311.091 58.5689 354.166 58.5689 -26.418 GPRESSURE: 39863500 344.314 -75.3201 346.914 -116.336 306.731 56.1377 214.443 -217.611 22.4206 PRESSAVG: 39863500 1.61606 -35.9187 55.3858 -35.9187 20.8087 -69.7343 55.3858 -69.7343 9.16638 GPRESSAVG: 39863500 1.12198 -37.4366 53.7203 -36.3788 19.5338 -70.1402 54.4833 -68.8084 10.3069 TIMING: 39863500 CPU: 10868.9, 0.0093225/step Wall: 10868.9, 0.0093225/step, 26.2493 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39863500 1913.0763 10467.1457 6923.9237 97.3397 -81653.3460 841.0682 0.0000 0.0000 24689.7941 -36720.9983 313.7611 -61410.7924 -36537.6665 310.8083 207.0116 224.4883 350775.8526 10.5304 10.3209 PRESSURE: 39864000 -81.3938 -75.5742 77.9119 -75.5742 527.582 -140.27 77.9119 -140.27 1.03971 GPRESSURE: 39864000 -133.703 -26.9594 57.1657 -174.83 576.881 -113.14 -6.4677 -226.516 102.767 PRESSAVG: 39864000 -6.34975 5.23267 68.7283 5.23267 37.17 -40.2286 68.7283 -40.2286 1.9763 GPRESSAVG: 39864000 -6.17368 4.21677 68.3066 6.41073 38.4924 -39.5714 70.0919 -41.1189 1.73797 TIMING: 39864000 CPU: 10873.5, 0.00916594/step Wall: 10873.5, 0.00916594/step, 25.8072 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39864000 1904.9615 10416.0031 6935.9856 85.1676 -81236.2085 633.3194 0.0000 0.0000 24292.0393 -36968.7320 308.7064 -61260.7714 -36788.9031 311.2672 149.0760 181.9814 350576.0964 10.9322 11.3522 PRESSURE: 39864500 -763.751 1.86768 -132.673 1.86768 -156.081 14.4615 -132.673 14.4615 -346.974 GPRESSURE: 39864500 -552.849 68.4175 -194.443 -49.6617 -439.463 129.492 -11.9286 -42.144 -283.653 PRESSAVG: 39864500 -14.7755 -1.04391 10.5399 -1.04391 2.81738 0.657475 10.5399 0.657475 -31.7265 GPRESSAVG: 39864500 -13.8905 -1.68771 11.1603 -0.586498 1.01424 1.47115 10.956 1.08166 -33.4822 TIMING: 39864500 CPU: 10878.1, 0.00921439/step Wall: 10878.1, 0.00921439/step, 25.9423 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39864500 1921.8553 10508.4891 6910.3333 83.0748 -81090.0433 301.8692 0.0000 0.0000 24263.8210 -37100.6006 308.3478 -61364.4217 -36926.6639 309.6220 -422.2688 -425.3216 350543.6980 -14.5615 -15.4528 LDB: ============= START OF LOAD BALANCING ============== 10884.3 LDB: ============== END OF LOAD BALANCING =============== 10884.3 LDB: =============== DONE WITH MIGRATION ================ 10884.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10884.6 LDB: Largest compute 166 load 0.041592 is 12.7% of average load 0.328206 LDB: Average compute 0.011284 is 3.4% of average load 0.328206 LDB: TIME 10884.7 LOAD: AVG 0.328206 MAX 0.357066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10884.7 LOAD: AVG 0.328206 MAX 0.357066 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10884.7 LOAD: AVG 0.328206 MAX 0.345903 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10884.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10884.7 WRITING COORDINATES TO DCD FILE AT STEP 39865000 WRITING COORDINATES TO RESTART FILE AT STEP 39865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39865000 -362.919 136.243 -154.234 136.243 -337.299 50.8987 -154.234 50.8987 224.557 GPRESSURE: 39865000 -410.698 15.3595 23.2847 130.15 -345.041 -71.5648 -8.42758 125.811 319.468 PRESSAVG: 39865000 -46.0144 -16.0675 -9.26295 -16.0675 67.4249 54.094 -9.26295 54.094 8.54612 GPRESSAVG: 39865000 -44.4394 -16.7683 -9.86758 -15.9815 67.5899 53.2717 -8.31685 53.6387 10.7533 TIMING: 39865000 CPU: 10882.8, 0.00932808/step Wall: 10882.8, 0.00932808/step, 26.2611 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39865000 1917.7046 10355.4915 6897.6900 85.2920 -81540.6449 744.9965 0.0000 0.0000 24283.6553 -37255.8150 308.5999 -61539.4704 -37080.5474 308.6244 -158.5533 -145.4237 349702.9913 9.9855 11.3013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39865000 PRESSURE: 39865500 -239.342 38.2198 359.471 38.2198 -318.116 -618.698 359.471 -618.698 -46.0637 GPRESSURE: 39865500 -140.447 266.749 321.295 193.337 -194.184 -750.985 432.794 -622.184 -131.884 PRESSAVG: 39865500 -38.603 -19.1414 40.789 -19.1414 50.0938 -50.8324 40.789 -50.8324 -5.43559 GPRESSAVG: 39865500 -40.8367 -17.9523 40.2005 -18.125 51.4294 -51.4835 38.1114 -51.308 -4.41023 TIMING: 39865500 CPU: 10887.4, 0.00925543/step Wall: 10887.4, 0.00925543/step, 26.0553 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39865500 1928.1043 10372.9774 6906.4149 98.6840 -81420.7306 463.1602 0.0000 0.0000 24342.5220 -37308.8678 309.3479 -61651.3898 -37131.0099 309.2933 -201.1742 -155.5048 348883.9486 2.0184 2.0608 PRESSURE: 39866000 538.378 107.035 -31.2794 107.035 -181.239 -160.438 -31.2794 -160.438 89.7358 GPRESSURE: 39866000 523.369 174.552 -31.9721 26.9485 -20.669 -98.6214 15.3561 -50.4985 -7.38525 PRESSAVG: 39866000 -3.11418 23.0572 36.9628 23.0572 8.62087 14.5925 36.9628 14.5925 -10.9948 GPRESSAVG: 39866000 -4.64094 21.9116 37.024 22.6706 7.6897 16.4665 38.2076 14.638 -8.92616 TIMING: 39866000 CPU: 10892.1, 0.00933392/step Wall: 10892.1, 0.00933392/step, 26.275 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39866000 1881.8466 10427.9207 6924.2274 85.2536 -81441.9797 545.0273 0.0000 0.0000 24501.8101 -37075.8940 311.3722 -61577.7041 -36890.9942 309.8038 148.9585 165.1048 348821.3584 -1.8294 -1.9591 PRESSURE: 39866500 230.318 -210.806 -8.73972 -210.806 447.025 -546.679 -8.73972 -546.679 -11.0877 GPRESSURE: 39866500 184.332 -206.335 -27.7999 -38.1369 512.577 -346.234 -87.2174 -433.263 -62.305 PRESSAVG: 39866500 4.70886 23.6353 34.5219 23.6353 -5.47956 -4.6615 34.5219 -4.6615 33.6655 GPRESSAVG: 39866500 4.81009 23.1862 34.2039 25.6071 -4.06826 -3.66108 32.5569 -2.2857 32.5255 TIMING: 39866500 CPU: 10896.7, 0.00928217/step Wall: 10896.7, 0.00928217/step, 26.128 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39866500 1928.0788 10352.7751 6873.4935 91.1953 -81914.4517 1019.5483 0.0000 0.0000 24410.3530 -37239.0075 310.2099 -61649.3606 -37067.0290 309.8058 222.0852 211.5346 349853.5522 10.9649 11.0891 LDB: ============= START OF LOAD BALANCING ============== 10899.2 LDB: ============== END OF LOAD BALANCING =============== 10899.2 LDB: =============== DONE WITH MIGRATION ================ 10899.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10899.5 LDB: Largest compute 1972 load 0.041668 is 12.7% of average load 0.327939 LDB: Average compute 0.011209 is 3.4% of average load 0.327939 LDB: TIME 10899.5 LOAD: AVG 0.327939 MAX 0.359491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10899.5 LOAD: AVG 0.327939 MAX 0.359491 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10899.5 LOAD: AVG 0.327939 MAX 0.345675 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10899.5 LDB: =============== DONE WITH MIGRATION ================ 10899.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39867000 70.6251 -26.3686 -403.178 -26.3686 -146.276 188.968 -403.178 188.968 -209.046 GPRESSURE: 39867000 9.97381 -101.955 -301.571 10.7992 -90.529 97.0855 -605.006 135.246 -148.897 PRESSAVG: 39867000 -70.6416 49.5683 12.8774 49.5683 62.0743 -26.9165 12.8774 -26.9165 15.2911 GPRESSAVG: 39867000 -71.3456 49.7898 13.8955 48.1369 63.3895 -26.4017 12.5824 -25.7216 14.7825 TIMING: 39867000 CPU: 10901.3, 0.00924177/step Wall: 10901.3, 0.00924177/step, 26.013 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39867000 1912.6127 10366.4453 6900.1576 87.1417 -81660.0336 770.8303 0.0000 0.0000 24315.4384 -37307.4078 309.0038 -61622.8461 -37128.1382 310.0163 -94.8989 -76.4840 349811.0188 2.2413 2.2755 PRESSURE: 39867500 370.992 -379.506 -76.418 -379.506 -25.3983 36.7068 -76.418 36.7068 -102.476 GPRESSURE: 39867500 442.349 -244.181 -151.289 -324.908 -7.21773 14.8468 -141.127 -30.2071 -165.932 PRESSAVG: 39867500 -26.5287 -3.80243 18.4292 -3.80243 32.5322 30.801 18.4292 30.801 -1.90434 GPRESSAVG: 39867500 -27.258 -3.17941 18.608 -4.85566 32.1578 30.1656 19.4365 29.5304 -2.50721 TIMING: 39867500 CPU: 10905.9, 0.0092288/step Wall: 10905.9, 0.0092288/step, 25.9752 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39867500 1876.7150 10416.8239 6830.7757 98.3299 -81697.2878 836.7434 0.0000 0.0000 24482.2374 -37155.6625 311.1235 -61637.8999 -36976.2504 309.2480 81.0393 89.7328 349517.5923 1.3664 0.7975 PRESSURE: 39868000 -716.891 147.689 81.0239 147.689 130.941 366.368 81.0239 366.368 -93.5062 GPRESSURE: 39868000 -467.572 -112.736 42.3041 240.327 -87.8773 253.914 -46.3423 314.464 -121.081 PRESSAVG: 39868000 -70.3527 27.586 29.9251 27.586 57.3233 45.3551 29.9251 45.3551 3.6857 GPRESSAVG: 39868000 -70.7316 25.6185 29.1959 29.0174 56.3438 45.8576 29.6833 46.2356 4.1572 TIMING: 39868000 CPU: 10910.6, 0.00926999/step Wall: 10910.6, 0.00926999/step, 26.0899 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39868000 1902.4383 10453.4621 6891.6070 87.4489 -81077.7144 501.1155 0.0000 0.0000 24340.8716 -36900.7709 309.3270 -61241.6425 -36715.5945 310.1754 -226.4856 -225.5101 350907.1982 -3.1146 -3.4102 LDB: ============= START OF LOAD BALANCING ============== 10914 LDB: ============== END OF LOAD BALANCING =============== 10914 LDB: =============== DONE WITH MIGRATION ================ 10914 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10914.3 LDB: Largest compute 3020 load 0.042656 is 13.0% of average load 0.329005 LDB: Average compute 0.011228 is 3.4% of average load 0.329005 LDB: TIME 10914.3 LOAD: AVG 0.329005 MAX 0.360615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10914.3 LOAD: AVG 0.329005 MAX 0.360615 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10914.3 LOAD: AVG 0.329005 MAX 0.346591 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10914.4 LDB: =============== DONE WITH MIGRATION ================ 10914.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39868500 495.423 204.156 227.553 204.156 -291.541 143.658 227.553 143.658 120.576 GPRESSURE: 39868500 503.636 226.328 246.161 4.69419 -159.7 166.438 177.215 -87.4304 -0.756549 PRESSAVG: 39868500 -15.8942 -40.4567 -12.1889 -40.4567 -1.39087 -9.02588 -12.1889 -9.02588 -14.3172 GPRESSAVG: 39868500 -15.4827 -41.2463 -11.8691 -40.67 -0.663325 -6.82354 -15.3193 -7.64797 -13.3737 TIMING: 39868500 CPU: 10915.2, 0.00931517/step Wall: 10915.2, 0.00931517/step, 26.2157 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39868500 1966.0836 10468.4770 6880.8492 85.3650 -81468.6377 705.7751 0.0000 0.0000 24274.5705 -37087.5172 308.4844 -61362.0877 -36911.1299 310.3433 108.1528 114.3930 350926.1557 -10.5341 -9.8399 PRESSURE: 39869000 -90.3967 11.3462 5.95136 11.3462 -14.3425 251.845 5.95136 251.845 201.341 GPRESSURE: 39869000 -74.282 -133.301 8.18233 -150.817 -36.871 217.448 51.1243 231.909 225.017 PRESSAVG: 39869000 1.71575 12.9055 36.4184 12.9055 32.2763 16.4292 36.4184 16.4292 5.87856 GPRESSAVG: 39869000 2.74377 11.4043 36.3021 11.9429 30.1815 16.4802 37.8036 14.6385 6.32439 TIMING: 39869000 CPU: 10919.9, 0.00926388/step Wall: 10919.9, 0.00926388/step, 26.0701 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39869000 1878.0665 10548.1315 6802.5590 91.2064 -81286.1250 496.9551 0.0000 0.0000 24079.3067 -37389.8998 306.0030 -61469.2066 -37217.8862 310.2330 32.2005 37.9545 351796.4353 13.2902 13.0832 PRESSURE: 39869500 242.769 -252.179 -114.193 -252.179 -133.011 33.3682 -114.193 33.3682 -351.85 GPRESSURE: 39869500 267.688 -209.779 -134.552 -238.898 -83.3345 28.5849 -238.448 174.085 -415.758 PRESSAVG: 39869500 -20.5747 -12.6631 -76.2871 -12.6631 48.1904 -59.399 -76.2871 -59.399 -8.41164 GPRESSAVG: 39869500 -20.547 -13.8695 -78.3438 -11.6409 49.5491 -61.8331 -78.3541 -58.0005 -10.8286 TIMING: 39869500 CPU: 10924.5, 0.00928541/step Wall: 10924.5, 0.00928541/step, 26.1294 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39869500 1857.1483 10435.6960 6899.2296 101.4927 -81233.2431 442.8732 0.0000 0.0000 24273.1911 -37223.6121 308.4669 -61496.8032 -37038.8030 308.8546 -80.6973 -77.1351 349681.6614 6.4014 6.0578 LDB: ============= START OF LOAD BALANCING ============== 10928.8 LDB: ============== END OF LOAD BALANCING =============== 10928.8 LDB: =============== DONE WITH MIGRATION ================ 10928.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10929.2 LDB: Largest compute 1642 load 0.040888 is 12.5% of average load 0.328077 LDB: Average compute 0.011233 is 3.4% of average load 0.328077 LDB: TIME 10929.2 LOAD: AVG 0.328077 MAX 0.360816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10929.2 LOAD: AVG 0.328077 MAX 0.360816 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10929.2 LOAD: AVG 0.328077 MAX 0.345334 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10929.2 LDB: =============== DONE WITH MIGRATION ================ 10929.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39870000 WRITING COORDINATES TO RESTART FILE AT STEP 39870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39870000 118.519 -37.0371 -315.501 -37.0371 -153.065 133.365 -315.501 133.365 -238.281 GPRESSURE: 39870000 50.4579 -50.7401 -494.837 -83.4942 -127.567 93.7235 -205.329 208.833 -143.198 PRESSAVG: 39870000 -7.96512 18.2115 -94.7933 18.2115 -13.5903 1.43959 -94.7933 1.43959 0.684658 GPRESSAVG: 39870000 -7.13604 18.6924 -93.8926 19.4498 -13.1063 1.63564 -96.0863 -0.0308416 2.07481 TIMING: 39870000 CPU: 10929.2, 0.00931864/step Wall: 10929.2, 0.00931864/step, 26.2216 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39870000 1882.1376 10384.4884 6897.9912 85.4758 -81210.9328 529.1928 0.0000 0.0000 24355.6299 -37076.0169 309.5145 -61431.6468 -36901.9023 309.4575 -90.9424 -73.4357 350930.3723 -6.9569 -6.0558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39870000 PRESSURE: 39870500 -420.52 -64.0958 49.7949 -64.0958 -93.2203 -80.3809 49.7949 -80.3809 104.841 GPRESSURE: 39870500 -284.902 -63.1826 101.976 162.805 -81.3131 -20.743 291.206 -183.6 -3.00881 PRESSAVG: 39870500 57.233 -15.5516 -59.7856 -15.5516 -39.7452 9.16581 -59.7856 9.16581 -23.2887 GPRESSAVG: 39870500 57.4955 -15.2048 -61.0953 -15.8782 -40.4028 9.57166 -57.7737 9.00557 -22.5073 TIMING: 39870500 CPU: 10933.8, 0.00925731/step Wall: 10933.8, 0.00925731/step, 26.0477 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39870500 1881.6248 10509.1295 6907.5326 91.8439 -81559.9627 648.8127 0.0000 0.0000 24341.7813 -37179.2378 309.3385 -61521.0191 -37008.5491 309.3057 -136.2999 -123.0747 350253.5445 -1.9337 -1.8049 PRESSURE: 39871000 -181.242 181.061 -31.958 181.061 -696.558 34.7582 -31.958 34.7582 65.5232 GPRESSURE: 39871000 -127.791 206.189 110.593 265.88 -371.374 -8.72963 -105.104 108.556 -143.856 PRESSAVG: 39871000 25.0068 -1.14495 8.85462 -1.14495 -63.7209 -24.7617 8.85462 -24.7617 4.04029 GPRESSAVG: 39871000 24.9513 -2.22958 11.0168 -0.651982 -63.8511 -24.8843 10.7686 -26.6831 3.91879 TIMING: 39871000 CPU: 10938.4, 0.00916899/step Wall: 10938.4, 0.009169/step, 25.798 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39871000 1866.6762 10489.3450 6945.1196 87.2541 -81305.6160 604.9356 0.0000 0.0000 24411.6000 -36900.6856 310.2258 -61312.2856 -36718.9870 310.1590 -270.7589 -214.3403 352397.4776 -11.5579 -11.6603 LDB: ============= START OF LOAD BALANCING ============== 10943.6 LDB: ============== END OF LOAD BALANCING =============== 10943.6 LDB: =============== DONE WITH MIGRATION ================ 10943.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10944 LDB: Largest compute 898 load 0.042022 is 12.7% of average load 0.329793 LDB: Average compute 0.011290 is 3.4% of average load 0.329793 LDB: TIME 10944 LOAD: AVG 0.329793 MAX 0.358822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10944 LOAD: AVG 0.329793 MAX 0.358822 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10944 LOAD: AVG 0.329793 MAX 0.347631 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10944 LDB: =============== DONE WITH MIGRATION ================ 10944 Info: useSync: 1 useProxySync: 0 PRESSURE: 39871500 -121.314 209.326 -316.321 209.326 -13.1445 -22.6791 -316.321 -22.6791 101.236 GPRESSURE: 39871500 -81.6292 101.208 -365.743 120.038 75.823 107.625 -366.131 -210.604 55.0289 PRESSAVG: 39871500 -21.4825 9.54875 29.4205 9.54875 36.0963 15.9172 29.4205 15.9172 -13.5136 GPRESSAVG: 39871500 -22.4224 8.75877 27.4492 8.28626 35.7877 14.181 28.4274 15.7046 -11.6438 TIMING: 39871500 CPU: 10943, 0.00921745/step Wall: 10943, 0.00921745/step, 25.9331 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39871500 1857.2270 10496.5451 6898.2903 82.6069 -81132.2506 585.7877 0.0000 0.0000 24520.5481 -36691.2456 311.6103 -61211.7937 -36516.7075 311.4822 -11.0741 16.4076 350395.3556 0.3668 0.5738 PRESSURE: 39872000 663.102 -69.4002 166.607 -69.4002 208.06 33.5456 166.607 33.5456 -25.5782 GPRESSURE: 39872000 663.632 -142.27 163.793 -171.739 256.25 74.334 108.198 -62.0798 -42.4543 PRESSAVG: 39872000 57.4587 30.9977 -27.3912 30.9977 -21.0039 35.0519 -27.3912 35.0519 35.509 GPRESSAVG: 39872000 58.7498 33.6556 -25.7701 28.2242 -21.6846 34.343 -26.3754 35.343 35.6256 TIMING: 39872000 CPU: 10947.6, 0.00925181/step Wall: 10947.6, 0.00925181/step, 26.0284 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39872000 1873.8351 10459.9035 6864.1282 72.0012 -81392.3717 708.0390 0.0000 0.0000 24374.1616 -37040.3031 309.7500 -61414.4647 -36863.1045 310.9391 281.8611 292.4756 348905.8870 23.9879 24.2303 PRESSURE: 39872500 901.643 -80.014 -69.755 -80.014 189.226 157.541 -69.755 157.541 361.958 GPRESSURE: 39872500 822.965 -69.5683 -174.226 -15.7805 239.364 315.596 122.168 362.942 367.676 PRESSAVG: 39872500 47.6226 -18.3434 -30.1884 -18.3434 -1.90115 12.8258 -30.1884 12.8258 6.3459 GPRESSAVG: 39872500 47.6203 -18.7091 -31.6138 -17.9229 -2.15001 14.1612 -29.5447 11.3199 7.57734 TIMING: 39872500 CPU: 10952.3, 0.00928614/step Wall: 10952.3, 0.00928614/step, 26.1237 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39872500 1909.4567 10438.0720 6856.1957 83.0778 -81458.5261 786.0354 0.0000 0.0000 24556.2585 -36829.4301 312.0641 -61385.6886 -36650.1734 310.8661 484.2755 476.6683 350339.3715 17.3558 17.6825 LDB: ============= START OF LOAD BALANCING ============== 10958.4 LDB: ============== END OF LOAD BALANCING =============== 10958.4 LDB: =============== DONE WITH MIGRATION ================ 10958.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10958.8 LDB: Largest compute 1576 load 0.043645 is 13.3% of average load 0.327776 LDB: Average compute 0.011234 is 3.4% of average load 0.327776 LDB: TIME 10958.8 LOAD: AVG 0.327776 MAX 0.35218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10958.8 LOAD: AVG 0.327776 MAX 0.35218 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10958.8 LOAD: AVG 0.327776 MAX 0.345153 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10958.8 LDB: =============== DONE WITH MIGRATION ================ 10958.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39873000 -39.9128 -311.218 -388.57 -311.218 105.988 482.473 -388.57 482.473 -51.4188 GPRESSURE: 39873000 -54.4177 -246.426 -447.54 -193.408 95.2427 347.248 -254.477 287.793 31.9988 PRESSAVG: 39873000 -61.8766 -19.421 -68.3109 -19.421 43.0745 -14.672 -68.3109 -14.672 17.1397 GPRESSAVG: 39873000 -62.0438 -19.0067 -69.2672 -20.1874 41.8943 -16.8378 -71.2435 -10.7389 16.8697 TIMING: 39873000 CPU: 10956.9, 0.00922774/step Wall: 10956.9, 0.00922774/step, 25.9582 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39873000 1905.6381 10408.9441 6904.4094 96.0042 -81569.4088 766.7349 0.0000 0.0000 24629.6518 -36858.0262 312.9968 -61487.6780 -36671.0196 310.8178 4.8854 24.2746 351501.2030 -0.5541 -1.0933 PRESSURE: 39873500 -294.037 92.9775 122.416 92.9775 -491.365 77.7665 122.416 77.7665 -248.461 GPRESSURE: 39873500 -263.114 193.067 72.5732 106.729 -600.625 129.726 -87.0096 16.8896 -115.865 PRESSAVG: 39873500 -41.2491 6.32014 -37.6774 6.32014 19.8442 -34.4553 -37.6774 -34.4553 -11.1597 GPRESSAVG: 39873500 -42.0428 6.64244 -38.0583 8.10695 19.5596 -32.5392 -40.7091 -37.9143 -12.0942 TIMING: 39873500 CPU: 10961.5, 0.00928187/step Wall: 10961.5, 0.00928187/step, 26.1091 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39873500 1900.9889 10513.6260 6908.1537 83.7038 -81597.3691 635.2330 0.0000 0.0000 24439.5288 -37116.1349 310.5807 -61555.6637 -36941.5667 310.7000 -344.6212 -326.5349 351419.5325 -10.8549 -11.5258 PRESSURE: 39874000 -94.1344 61.2209 -6.40921 61.2209 -490.97 385.583 -6.40921 385.583 -175.319 GPRESSURE: 39874000 -120.073 62.7362 46.8881 -101.047 -478.228 377.12 -173.227 319.352 -31.5433 PRESSAVG: 39874000 -14.4485 35.5127 -12.162 35.5127 -6.42722 -6.50577 -12.162 -6.50577 -3.31134 GPRESSAVG: 39874000 -13.7145 36.5435 -12.2974 37.2116 -5.91228 -7.73033 -13.4193 -5.38528 -2.32948 TIMING: 39874000 CPU: 10966.1, 0.00923002/step Wall: 10966.1, 0.00923003/step, 25.962 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39874000 1903.2990 10530.5971 6937.0390 93.0260 -81298.9168 598.3416 0.0000 0.0000 24486.8193 -36749.7948 311.1817 -61236.6141 -36572.3219 310.5606 -253.4743 -209.9479 350884.7227 -8.0623 -7.3188 PRESSURE: 39874500 108.338 58.4826 88.0495 58.4826 -352.038 18.4591 88.0495 18.4591 -393.471 GPRESSURE: 39874500 87.8661 45.5267 120.579 90.5276 -299.528 -11.512 134.308 -96.9953 -396.75 PRESSAVG: 39874500 -23.494 -1.82998 13.9003 -1.82998 32.705 -21.5499 13.9003 -21.5499 -1.92662 GPRESSAVG: 39874500 -22.9817 -3.01637 13.3332 -0.500327 34.2602 -20.0081 17.6661 -22.0578 -1.90923 TIMING: 39874500 CPU: 10970.7, 0.00922179/step Wall: 10970.7, 0.00922178/step, 25.9375 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39874500 1983.1389 10476.3821 6968.8641 90.5508 -81532.3036 726.2292 0.0000 0.0000 24555.8812 -36731.2572 312.0593 -61287.1384 -36541.0855 312.1351 -212.3904 -202.8038 350964.7287 2.4281 3.1231 LDB: ============= START OF LOAD BALANCING ============== 10973.2 LDB: ============== END OF LOAD BALANCING =============== 10973.2 LDB: =============== DONE WITH MIGRATION ================ 10973.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10973.6 LDB: Largest compute 238 load 0.043350 is 13.2% of average load 0.328567 LDB: Average compute 0.011249 is 3.4% of average load 0.328567 LDB: TIME 10973.6 LOAD: AVG 0.328567 MAX 0.355114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10973.6 LOAD: AVG 0.328567 MAX 0.355114 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10973.6 LOAD: AVG 0.328567 MAX 0.346359 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10973.6 LDB: =============== DONE WITH MIGRATION ================ 10973.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39875000 WRITING COORDINATES TO RESTART FILE AT STEP 39875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39875000 542.201 192.707 523.346 192.707 631.705 36.2933 523.346 36.2933 -150.364 GPRESSURE: 39875000 619.981 96.853 588.44 247.318 598.406 66.3406 461.294 16.5561 -147.684 PRESSAVG: 39875000 -36.7638 46.6163 3.28592 46.6163 20.5142 24.714 3.28592 24.714 -1.42664 GPRESSAVG: 39875000 -37.3765 45.6656 3.60147 45.7588 19.9243 23.1288 1.88388 24.7156 -2.44964 TIMING: 39875000 CPU: 10975.4, 0.00927642/step Wall: 10975.4, 0.00927642/step, 26.0899 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39875000 1861.0002 10576.2306 6904.5767 86.7782 -81717.6140 752.6123 0.0000 0.0000 24493.4540 -37042.9619 311.2660 -61536.4159 -36867.9192 311.4720 341.1805 356.9011 349347.7804 -5.8921 -6.6339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39875000 PRESSURE: 39875500 -10.1299 11.481 -133.2 11.481 -268.923 -245.813 -133.2 -245.813 -739.328 GPRESSURE: 39875500 62.7169 -77.1446 -139.985 65.2245 -231.095 -204.157 -28.4356 -166.475 -744.542 PRESSAVG: 39875500 38.8339 -4.49447 -0.540319 -4.49447 52.1774 84.5405 -0.540319 84.5405 -9.25617 GPRESSAVG: 39875500 39.6229 -6.15474 1.11745 -4.58151 53.5074 85.5692 -0.978266 84.5657 -7.97444 TIMING: 39875500 CPU: 10980, 0.00930486/step Wall: 10980, 0.00930486/step, 26.1686 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39875500 1990.7440 10498.0553 6894.7859 98.9278 -81737.0637 765.0326 0.0000 0.0000 24500.5138 -36989.0043 311.3557 -61489.5181 -36824.3765 310.6770 -339.4603 -304.3067 349209.2975 27.2517 28.3853 PRESSURE: 39876000 50.9173 1.09223 -38.3067 1.09223 -107.199 132.776 -38.3067 132.776 -494.531 GPRESSURE: 39876000 143.251 -137.119 -41.3138 -22.5546 -162.572 48.4733 94.8108 90.6539 -487.523 PRESSAVG: 39876000 -27.2693 43.8408 72.7608 43.8408 -22.9033 35.6043 72.7608 35.6043 17.5007 GPRESSAVG: 39876000 -28.8259 45.2667 73.3203 44.1366 -22.6045 34.9904 70.7702 36.1303 18.9208 TIMING: 39876000 CPU: 10984.6, 0.00922348/step Wall: 10984.6, 0.00922348/step, 25.9385 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39876000 1910.8175 10517.5222 6887.1880 98.8643 -81652.6787 704.5742 0.0000 0.0000 24597.1595 -36936.5530 312.5839 -61533.7125 -36747.3828 311.3008 -183.6043 -168.9479 350276.0371 -10.8906 -10.8365 LDB: ============= START OF LOAD BALANCING ============== 10988 LDB: ============== END OF LOAD BALANCING =============== 10988 LDB: =============== DONE WITH MIGRATION ================ 10988 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10988.4 LDB: Largest compute 166 load 0.041875 is 12.7% of average load 0.328971 LDB: Average compute 0.011265 is 3.4% of average load 0.328971 LDB: TIME 10988.4 LOAD: AVG 0.328971 MAX 0.352478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 10988.4 LOAD: AVG 0.328971 MAX 0.352478 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 10988.4 LOAD: AVG 0.328971 MAX 0.346834 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 10988.4 LDB: =============== DONE WITH MIGRATION ================ 10988.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39876500 -555.477 -159.33 32.4152 -159.33 -456.844 -412.53 32.4152 -412.53 -141.06 GPRESSURE: 39876500 -569.632 -174.753 -18.1839 -127.333 -326.641 -373.649 -169.822 -285.071 -258.98 PRESSAVG: 39876500 -63.832 -8.34016 -23.1057 -8.34016 55.1285 56.2312 -23.1057 56.2312 -17.9901 GPRESSAVG: 39876500 -62.9999 -8.99022 -23.4886 -7.91434 55.7341 56.3253 -22.5861 55.937 -16.8246 TIMING: 39876500 CPU: 10989.3, 0.00927146/step Wall: 10989.3, 0.00927146/step, 26.0721 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39876500 1906.4057 10512.4222 6911.8078 84.6764 -81555.8853 729.0895 0.0000 0.0000 24436.6204 -36974.8632 310.5438 -61411.4836 -36796.3995 311.1223 -384.4605 -385.0845 350684.9937 -8.8979 -8.0302 PRESSURE: 39877000 -532.704 -125.189 96.8428 -125.189 -348.201 111.338 96.8428 111.338 17.413 GPRESSURE: 39877000 -424.108 -51.9812 170.192 13.9286 -253.312 60.3765 -38.8443 -22.3547 -70.6236 PRESSAVG: 39877000 -16.6304 -19.4274 -9.88702 -19.4274 77.4732 65.2198 -9.88702 65.2198 2.2792 GPRESSAVG: 39877000 -16.3919 -18.5445 -9.17394 -17.8419 79.9132 63.2677 -5.38673 64.5807 0.610515 TIMING: 39877000 CPU: 10993.9, 0.00927642/step Wall: 10993.9, 0.00927641/step, 26.0848 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39877000 1885.9818 10538.6450 6902.6014 88.2804 -81596.4694 674.7362 0.0000 0.0000 24331.1621 -37175.0626 309.2036 -61506.2246 -36996.2757 311.5729 -287.8307 -249.3478 351501.4270 21.0407 21.3773 PRESSURE: 39877500 187.648 3.18224 145.571 3.18224 -282.815 -425.209 145.571 -425.209 149.345 GPRESSURE: 39877500 126.762 6.10472 214.643 15.3415 -223.493 -260.884 125.991 -259.563 182.844 PRESSAVG: 39877500 6.24429 -13.7765 -11.5034 -13.7765 36.6026 52.3051 -11.5034 52.3051 2.12671 GPRESSAVG: 39877500 5.52046 -13.869 -11.7435 -12.9413 33.7271 51.9288 -13.2222 51.0499 1.81885 TIMING: 39877500 CPU: 10998.6, 0.00929957/step Wall: 10998.6, 0.00929957/step, 26.1486 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39877500 1888.9105 10400.1000 6919.6478 78.9613 -81526.2230 609.4646 0.0000 0.0000 24494.1345 -37135.0041 311.2746 -61629.1387 -36954.7481 310.0187 18.0596 28.7045 350202.4641 14.9912 13.6888 LDB: ============= START OF LOAD BALANCING ============== 11002.9 LDB: ============== END OF LOAD BALANCING =============== 11002.9 LDB: =============== DONE WITH MIGRATION ================ 11002.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11003.3 LDB: Largest compute 166 load 0.041687 is 12.7% of average load 0.329423 LDB: Average compute 0.011272 is 3.4% of average load 0.329423 LDB: TIME 11003.3 LOAD: AVG 0.329423 MAX 0.354005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11003.3 LOAD: AVG 0.329423 MAX 0.354005 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11003.3 LOAD: AVG 0.329423 MAX 0.347255 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11003.3 LDB: =============== DONE WITH MIGRATION ================ 11003.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39878000 395.941 -173.438 -42.0693 -173.438 857.035 -228.373 -42.0693 -228.373 73.0886 GPRESSURE: 39878000 454.678 -117.12 -36.1987 -2.78125 666.119 -6.65815 -73.1474 -186.881 270.534 PRESSAVG: 39878000 63.0963 -19.6897 -43.2433 -19.6897 -10.0699 26.2403 -43.2433 26.2403 -8.1613 GPRESSAVG: 39878000 63.9323 -18.4855 -46.0517 -18.4428 -10.1626 25.6909 -42.8112 28.4703 -6.74368 TIMING: 39878000 CPU: 11003.2, 0.00934477/step Wall: 11003.2, 0.00934477/step, 26.2744 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39878000 1874.6295 10456.1168 6894.8091 77.7874 -81727.1128 730.5719 0.0000 0.0000 24392.6420 -37300.5560 309.9849 -61693.1980 -37127.6751 309.9545 442.0215 463.7770 350749.2187 14.9550 15.6753 PRESSURE: 39878500 -552.647 274.63 443.781 274.63 -363.964 114.859 443.781 114.859 -782.996 GPRESSURE: 39878500 -529.258 176.467 357.453 398.326 -394.556 100.501 402.618 235.152 -690.289 PRESSAVG: 39878500 12.2265 -21.8696 24.0101 -21.8696 -0.567482 39.4936 24.0101 39.4936 16.0502 GPRESSAVG: 39878500 12.1834 -23.131 25.6663 -22.8751 -0.421602 40.043 21.7016 40.7228 16.5405 TIMING: 39878500 CPU: 11007.8, 0.00919958/step Wall: 11007.8, 0.00919958/step, 25.8649 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39878500 1915.7561 10393.5356 6888.5110 85.6502 -81118.1479 323.5462 0.0000 0.0000 24379.6638 -37131.4849 309.8199 -61511.1487 -36951.1140 309.3017 -566.5360 -538.0344 351828.9706 9.2364 9.4341 PRESSURE: 39879000 -229.801 -102.442 82.0379 -102.442 246.92 -165.977 82.0379 -165.977 222.861 GPRESSURE: 39879000 -243.28 -108.172 122.031 -178.014 181.733 -87.529 -33.3993 -225.267 248.355 PRESSAVG: 39879000 -3.11559 -46.8929 -5.45686 -46.8929 32.337 -39.1482 -5.45686 -39.1482 -0.820982 GPRESSAVG: 39879000 -1.25367 -45.8644 -6.18412 -49.9779 33.7693 -38.847 -2.98735 -41.7597 -2.77456 TIMING: 39879000 CPU: 11012.5, 0.00926729/step Wall: 11012.5, 0.00926729/step, 26.0539 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39879000 1853.0467 10405.8150 6869.1537 90.7369 -81380.2767 624.5806 0.0000 0.0000 24493.0082 -37043.9356 311.2603 -61536.9438 -36869.6731 311.5941 79.9932 62.2691 349908.3644 9.4668 9.9137 LDB: ============= START OF LOAD BALANCING ============== 11017.7 LDB: ============== END OF LOAD BALANCING =============== 11017.7 LDB: =============== DONE WITH MIGRATION ================ 11017.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11018.1 LDB: Largest compute 454 load 0.040359 is 12.3% of average load 0.328155 LDB: Average compute 0.011235 is 3.4% of average load 0.328155 LDB: TIME 11018.1 LOAD: AVG 0.328155 MAX 0.353939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11018.1 LOAD: AVG 0.328155 MAX 0.353939 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11018.1 LOAD: AVG 0.328155 MAX 0.345783 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11018.1 LDB: =============== DONE WITH MIGRATION ================ 11018.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39879500 -246.623 -276.333 -227.086 -276.333 -36.1383 -186.64 -227.086 -186.64 599.083 GPRESSURE: 39879500 -265.635 -415.2 -334.584 -335.226 1.38204 -174.643 -273.993 12.8916 630.371 PRESSAVG: 39879500 -9.82778 -50.1242 -14.4197 -50.1242 0.474107 -49.2976 -14.4197 -49.2976 23.0464 GPRESSAVG: 39879500 -9.58873 -51.0627 -13.3831 -48.0743 -0.0870853 -51 -14.7512 -47.1808 23.2411 TIMING: 39879500 CPU: 11017.1, 0.00928255/step Wall: 11017.1, 0.00928255/step, 26.0956 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39879500 1883.0725 10471.2462 6869.7511 85.8615 -81280.9973 602.6832 0.0000 0.0000 24462.4950 -36905.8879 310.8726 -61368.3830 -36729.7143 311.1328 105.4406 122.0391 350710.5794 4.5643 4.5218 WRITING COORDINATES TO DCD FILE AT STEP 39880000 WRITING COORDINATES TO RESTART FILE AT STEP 39880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39880000 -255.042 -107.439 -454.413 -107.439 -405.267 -15.0628 -454.413 -15.0628 82.2173 GPRESSURE: 39880000 -139.906 -188.185 -506.443 -6.02012 -431.609 142.538 -267.749 70.2593 31.1282 PRESSAVG: 39880000 42.3957 10.0342 -55.0812 10.0342 -30.7083 16.557 -55.0812 16.557 1.25228 GPRESSAVG: 39880000 43.7772 8.6402 -55.6134 11.7365 -32.3293 17.0235 -53.8584 16.7728 1.23407 TIMING: 39880000 CPU: 11021.8, 0.00934004/step Wall: 11021.8, 0.00934004/step, 26.2559 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39880000 1854.1320 10443.7359 6825.6188 86.7607 -81228.8507 466.2123 0.0000 0.0000 24205.4511 -37346.9397 307.6060 -61552.3909 -37171.1812 309.5945 -192.6974 -180.1291 350618.6544 4.3132 4.2273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39880000 PRESSURE: 39880500 -184.934 -71.0823 2.97505 -71.0823 258.459 -100.604 2.97505 -100.604 292.469 GPRESSURE: 39880500 -93.6654 1.80123 -129.817 -100.931 283.685 -172.096 -7.84035 116.832 207.004 PRESSAVG: 39880500 3.14965 31.8352 -27.8763 31.8352 41.5967 16.3927 -27.8763 16.3927 -3.25393 GPRESSAVG: 39880500 1.29813 31.092 -28.2205 30.6786 45.3951 17.0572 -29.5337 16.6455 -3.22594 TIMING: 39880500 CPU: 11026.4, 0.0092384/step Wall: 11026.4, 0.0092384/step, 25.9689 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39880500 1821.3395 10338.8960 6868.2732 86.2704 -81436.0591 572.7564 0.0000 0.0000 24094.4519 -37654.0717 306.1954 -61748.5235 -37485.5258 307.4193 121.9981 132.3411 350976.3271 13.8308 14.4891 LDB: ============= START OF LOAD BALANCING ============== 11032.5 LDB: ============== END OF LOAD BALANCING =============== 11032.5 LDB: =============== DONE WITH MIGRATION ================ 11032.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11032.9 LDB: Largest compute 166 load 0.042394 is 12.9% of average load 0.329228 LDB: Average compute 0.011266 is 3.4% of average load 0.329228 LDB: TIME 11032.9 LOAD: AVG 0.329228 MAX 0.352948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11032.9 LOAD: AVG 0.329228 MAX 0.352948 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11032.9 LOAD: AVG 0.329228 MAX 0.346818 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11032.9 LDB: =============== DONE WITH MIGRATION ================ 11032.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39881000 -95.9057 178.861 175.387 178.861 43.519 -156.442 175.387 -156.442 240.59 GPRESSURE: 39881000 -91.7151 47.4157 -9.37495 92.5449 -23.1815 -73.5021 196.96 -123.12 315.057 PRESSAVG: 39881000 10.6341 -14.911 -95.7864 -14.911 -41.3018 5.72002 -95.7864 5.72002 -22.0525 GPRESSAVG: 39881000 12.0829 -13.0344 -95.2073 -16.2498 -41.4946 5.39419 -95.8991 7.07602 -21.5087 TIMING: 39881000 CPU: 11031, 0.00923359/step Wall: 11031, 0.00923359/step, 25.9541 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39881000 1891.5691 10466.5623 6825.7491 82.6776 -81614.1099 695.1232 0.0000 0.0000 24328.5521 -37323.8766 309.1704 -61652.4286 -37145.7648 308.7752 62.7344 66.7202 351217.3543 -17.5734 -16.9735 PRESSURE: 39881500 539.16 316.818 352.71 316.818 122.959 -189.59 352.71 -189.59 227.069 GPRESSURE: 39881500 632.134 121.251 344.663 279.577 117.123 -124.821 425.447 -93.1837 221.178 PRESSAVG: 39881500 28.8683 30.9555 -37.4165 30.9555 -36.0841 -59.574 -37.4165 -59.574 8.44869 GPRESSAVG: 39881500 29.2748 31.3756 -36.9567 30.7856 -36.0421 -60.4029 -35.5808 -59.885 6.01507 TIMING: 39881500 CPU: 11035.7, 0.00933396/step Wall: 11035.7, 0.00933396/step, 26.2349 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39881500 1898.1178 10447.6291 6888.8062 106.2832 -81560.3320 629.1869 0.0000 0.0000 24356.2675 -37234.0413 309.5226 -61590.3088 -37060.9357 308.4325 296.3961 323.4781 350651.2360 0.4110 -0.2507 PRESSURE: 39882000 154.369 -167.918 -202.098 -167.918 -506.305 208.146 -202.098 208.146 521.365 GPRESSURE: 39882000 189.47 -337.494 -171.546 -206.605 -347.496 290.643 -166.698 106.345 358.233 PRESSAVG: 39882000 20.6863 -0.862248 -16.5668 -0.862248 -8.22364 -26.5142 -16.5668 -26.5142 2.50117 GPRESSAVG: 39882000 19.942 -2.95462 -16.1782 -1.27472 -6.51977 -26.8214 -15.1574 -27.9762 3.15366 TIMING: 39882000 CPU: 11040.3, 0.00918992/step Wall: 11040.3, 0.00918992/step, 25.8288 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39882000 1915.7403 10509.2508 6893.9504 83.3693 -81529.8295 723.9647 0.0000 0.0000 24416.6253 -36986.9287 310.2897 -61403.5540 -36803.0377 310.1976 56.4764 66.7356 351041.6169 4.9879 5.5253 PRESSURE: 39882500 326.936 73.1454 -240.459 73.1454 -262.747 -42.7674 -240.459 -42.7674 -229.686 GPRESSURE: 39882500 521.389 54.3401 -165.018 21.4246 -243.53 -92.087 -156.099 149.662 -359.263 PRESSAVG: 39882500 -0.654591 -26.9329 -30.0538 -26.9329 -1.87046 -68.2755 -30.0538 -68.2755 -23.849 GPRESSAVG: 39882500 0.802725 -26.4958 -29.0027 -26.5432 -4.76035 -67.2299 -29.7676 -66.8649 -23.8764 TIMING: 39882500 CPU: 11044.9, 0.0092048/step Wall: 11044.9, 0.0092048/step, 25.8693 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39882500 1909.0916 10357.9857 6920.3952 102.5297 -81645.0759 779.2104 0.0000 0.0000 24396.7084 -37179.1549 310.0365 -61575.8633 -36992.4122 310.8550 -55.1656 -27.1348 350707.1349 -8.7914 -9.2780 LDB: ============= START OF LOAD BALANCING ============== 11047.3 LDB: ============== END OF LOAD BALANCING =============== 11047.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11047.3 LDB: ============= START OF LOAD BALANCING ============== 11047.7 LDB: Largest compute 898 load 0.042384 is 12.9% of average load 0.328624 LDB: Average compute 0.011273 is 3.4% of average load 0.328624 LDB: TIME 11047.7 LOAD: AVG 0.328624 MAX 0.359528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11047.7 LOAD: AVG 0.328624 MAX 0.359528 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11047.7 LOAD: AVG 0.328624 MAX 0.345678 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11047.7 LDB: =============== DONE WITH MIGRATION ================ 11047.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39883000 -42.7429 -175.211 -110.361 -175.211 -10.7946 -389.754 -110.361 -389.754 90.1523 GPRESSURE: 39883000 -16.907 -75.9213 -58.5625 -115.111 99.7544 -280.092 -39.4069 -363.282 116.028 PRESSAVG: 39883000 22.3085 37.583 -12.6933 37.583 33.0463 -25.3351 -12.6933 -25.3351 -12.2265 GPRESSAVG: 39883000 20.9919 36.8004 -12.8425 37.8446 33.1023 -26.0387 -14.7943 -24.696 -13.3442 TIMING: 39883000 CPU: 11049.5, 0.00925077/step Wall: 11049.5, 0.00925077/step, 25.9972 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39883000 1903.1952 10470.3785 6901.0332 85.5852 -81271.4213 620.7865 0.0000 0.0000 24343.6703 -36946.7724 309.3625 -61290.4427 -36763.0454 311.2623 12.2049 66.2917 350638.8141 14.3761 13.5833 PRESSURE: 39883500 -435.623 -7.21625 -10.1216 -7.21625 -176.2 -86.3499 -10.1216 -86.3499 -5.7363 GPRESSURE: 39883500 -508.752 45.1423 35.3348 -17.6919 -61.8139 -122.612 -119.628 -293.097 20.5374 PRESSAVG: 39883500 50.7815 -11.6296 -3.99026 -11.6296 -21.8125 23.1228 -3.99026 23.1228 -16.6117 GPRESSAVG: 39883500 51.4211 -11.3099 -2.20263 -9.79259 -21.1464 22.3178 -2.90722 22.9609 -17.2808 TIMING: 39883500 CPU: 11054.1, 0.00917554/step Wall: 11054.1, 0.00917554/step, 25.7845 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39883500 1883.2924 10461.9790 6887.9207 85.5411 -81281.5206 494.0318 0.0000 0.0000 24300.5678 -37168.1878 308.8148 -61468.7556 -36993.7633 309.8766 -205.8531 -183.3428 351176.3539 4.1191 4.3313 PRESSURE: 39884000 -200.482 111.03 429.835 111.03 -128.594 227.628 429.835 227.628 48.182 GPRESSURE: 39884000 -162.601 63.6952 367.019 185.033 -135.614 275.379 276.029 189.365 83.7167 PRESSAVG: 39884000 58.2732 66.0287 -23.5697 66.0287 -67.732 -38.0373 -23.5697 -38.0373 -4.11248 GPRESSAVG: 39884000 57.6584 65.5847 -23.1269 65.57 -67.7271 -37.9747 -23.7304 -37.1398 -3.72553 TIMING: 39884000 CPU: 11058.7, 0.00920116/step Wall: 11058.7, 0.00920116/step, 25.8552 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39884000 1953.5851 10504.3018 6844.2432 85.2969 -81357.9822 530.7874 0.0000 0.0000 24457.3732 -36982.3945 310.8075 -61439.7678 -36809.5949 309.8720 -93.6313 -71.4994 352029.9573 -4.5238 -4.5981 LDB: ============= START OF LOAD BALANCING ============== 11062.1 LDB: ============== END OF LOAD BALANCING =============== 11062.1 LDB: =============== DONE WITH MIGRATION ================ 11062.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11062.4 LDB: Largest compute 1184 load 0.043241 is 13.2% of average load 0.327984 LDB: Average compute 0.011216 is 3.4% of average load 0.327984 LDB: TIME 11062.4 LOAD: AVG 0.327984 MAX 0.359107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11062.4 LOAD: AVG 0.327984 MAX 0.359107 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11062.4 LOAD: AVG 0.327984 MAX 0.345523 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11062.4 LDB: =============== DONE WITH MIGRATION ================ 11062.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39884500 -272.424 -381.83 70.09 -381.83 -80.361 -46.7987 70.09 -46.7987 -214.527 GPRESSURE: 39884500 -275.813 -220.706 153.327 -269.2 47.3204 -196.8 90.4451 -38.7232 -275.407 PRESSAVG: 39884500 2.42938 33.5163 -6.11338 33.5163 2.91669 -14.6905 -6.11338 -14.6905 -5.16772 GPRESSAVG: 39884500 2.4698 33.8992 -6.53545 33.7629 4.39489 -14.3185 -6.39935 -15.4202 -4.91068 TIMING: 39884500 CPU: 11063.3, 0.00920343/step Wall: 11063.3, 0.00920343/step, 25.8604 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39884500 1879.8606 10372.3364 6856.7255 95.6518 -81498.3544 667.4501 0.0000 0.0000 24490.7383 -37135.5918 311.2315 -61626.3301 -36955.1082 309.7458 -189.1038 -167.9665 350784.8969 0.0595 0.6513 PRESSURE: 39885000 -65.5256 76.4337 -188.8 76.4337 -408.529 340.352 -188.8 340.352 -182.515 GPRESSURE: 39885000 -57.3245 156.139 -108.799 72.2249 -314.16 429.217 -299.014 317.108 -197.378 PRESSAVG: 39885000 58.7751 58.8087 -34.1518 58.8087 11.6992 -31.7675 -34.1518 -31.7675 -8.0877 GPRESSAVG: 39885000 58.7338 59.6309 -33.9673 59.1297 12.1005 -33.0415 -34.2926 -32.3346 -7.60231 TIMING: 39885000 CPU: 11067.9, 0.00925758/step Wall: 11067.9, 0.00925758/step, 26.0112 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39885000 1844.5327 10426.8764 6934.2777 86.6969 -81549.7590 690.6903 0.0000 0.0000 24466.3647 -37100.3204 310.9217 -61566.6851 -36918.7379 309.6736 -218.8567 -189.6208 350534.1528 20.7955 21.0773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39885000 WRITING COORDINATES TO DCD FILE AT STEP 39885000 WRITING COORDINATES TO RESTART FILE AT STEP 39885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39885500 -335.777 -200.196 110.729 -200.196 -869.309 -295.961 110.729 -295.961 -118.59 GPRESSURE: 39885500 -397.027 -126.886 202.19 -175.381 -799.568 -226.723 102.04 -175.271 -122.488 PRESSAVG: 39885500 66.1386 -25.8709 -27.8955 -25.8709 -99.6233 17.2817 -27.8955 17.2817 22.4546 GPRESSAVG: 39885500 65.0423 -25.6871 -29.0161 -26.5371 -99.798 17.582 -31.2146 15.8079 22.0268 TIMING: 39885500 CPU: 11072.6, 0.00943342/step Wall: 11072.6, 0.00943342/step, 26.504 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39885500 1916.3511 10472.3048 6861.0085 102.5528 -81189.3628 575.1396 0.0000 0.0000 24460.5541 -36801.4521 310.8479 -61262.0062 -36625.6465 311.0038 -441.2251 -439.6942 350826.3698 -3.6767 -4.2430 LDB: ============= START OF LOAD BALANCING ============== 11077 LDB: ============== END OF LOAD BALANCING =============== 11077 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11077 LDB: ============= START OF LOAD BALANCING ============== 11077.4 LDB: Largest compute 1184 load 0.042064 is 12.8% of average load 0.328010 LDB: Average compute 0.011203 is 3.4% of average load 0.328010 LDB: TIME 11077.4 LOAD: AVG 0.32801 MAX 0.355412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11077.4 LOAD: AVG 0.32801 MAX 0.355412 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11077.4 LOAD: AVG 0.32801 MAX 0.345775 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11077.4 LDB: =============== DONE WITH MIGRATION ================ 11077.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39886000 -122.184 -111.016 -264.885 -111.016 -366.251 131.413 -264.885 131.413 -204.524 GPRESSURE: 39886000 -103.103 -46.6927 -8.10017 -71.8314 -275.261 103.046 -92.2502 235.458 -218.355 PRESSAVG: 39886000 -7.89833 -34.1199 -27.1758 -34.1199 14.5667 -65.5611 -27.1758 -65.5611 49.0543 GPRESSAVG: 39886000 -7.54847 -33.7436 -28.4249 -34.1479 14.6391 -64.9717 -26.1935 -64.2256 47.8731 TIMING: 39886000 CPU: 11077.3, 0.00930392/step Wall: 11077.3, 0.00930392/step, 26.1388 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39886000 1926.0628 10521.4683 6821.1770 93.9890 -81350.5181 646.0504 0.0000 0.0000 24268.5160 -37073.2546 308.4075 -61341.7705 -36902.9331 310.3269 -230.9862 -198.9061 351160.7699 18.5742 18.3212 PRESSURE: 39886500 77.894 184.793 585.954 184.793 739.003 -12.7671 585.954 -12.7671 -375.862 GPRESSURE: 39886500 120.383 125.249 605.475 142.674 701.242 12.3362 483.603 -3.85284 -293.647 PRESSAVG: 39886500 5.62389 41.1645 -23.624 41.1645 -29.803 -39.5227 -23.624 -39.5227 17.4019 GPRESSAVG: 39886500 5.09931 41.3455 -22.0242 38.8223 -28.8143 -38.7512 -22.4198 -39.1855 17.4833 TIMING: 39886500 CPU: 11081.9, 0.00921945/step Wall: 11081.9, 0.00921945/step, 25.9003 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39886500 1914.8355 10436.2972 6870.3352 89.3508 -81679.8687 848.9453 0.0000 0.0000 24308.3896 -37211.7151 308.9142 -61520.1047 -37023.2323 309.5182 147.0119 175.9928 350759.6573 -2.2591 -2.0772 PRESSURE: 39887000 18.7891 128.011 -293.188 128.011 -775.324 -164.434 -293.188 -164.434 323.004 GPRESSURE: 39887000 36.8478 50.8085 -278.993 237.299 -648.233 -152.876 -422.42 -235.856 225.361 PRESSAVG: 39887000 -36.287 32.6309 48.7864 32.6309 8.40706 16.0964 48.7864 16.0964 9.28241 GPRESSAVG: 39887000 -35.5027 32.4553 50.7363 32.062 9.1681 16.5564 50.0645 13.7638 10.1769 TIMING: 39887000 CPU: 11086.5, 0.00914424/step Wall: 11086.5, 0.00914424/step, 25.6877 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39887000 1873.1188 10386.7101 6885.2544 80.1849 -81378.6050 637.1552 0.0000 0.0000 24274.4471 -37241.7345 308.4828 -61516.1815 -37067.7713 309.3739 -144.5105 -128.6748 351434.0429 -6.1992 -5.3859 LDB: ============= START OF LOAD BALANCING ============== 11091.7 LDB: ============== END OF LOAD BALANCING =============== 11091.7 LDB: =============== DONE WITH MIGRATION ================ 11091.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11092 LDB: Largest compute 1184 load 0.042111 is 12.8% of average load 0.328256 LDB: Average compute 0.011242 is 3.4% of average load 0.328256 LDB: TIME 11092 LOAD: AVG 0.328256 MAX 0.356566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11092 LOAD: AVG 0.328256 MAX 0.356566 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11092.1 LOAD: AVG 0.328256 MAX 0.345925 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11092.1 LDB: =============== DONE WITH MIGRATION ================ 11092.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39887500 -146.593 31.1471 -110.783 31.1471 134.757 293.175 -110.783 293.175 169.037 GPRESSURE: 39887500 -155.453 -57.6393 -50.7219 -18.2484 201.121 449.751 -103.781 70.0604 238.402 PRESSAVG: 39887500 23.9646 40.7393 -19.5216 40.7393 -28.8177 -22.9946 -19.5216 -22.9946 24.6151 GPRESSAVG: 39887500 22.9075 41.4609 -19.4299 41.8593 -27.9156 -21.9292 -19.5944 -22.6428 22.4349 TIMING: 39887500 CPU: 11091.1, 0.00917997/step Wall: 11091.1, 0.00917997/step, 25.7868 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39887500 1901.1006 10486.3223 6839.2158 92.0268 -81458.9098 732.1259 0.0000 0.0000 24523.4212 -36884.6972 311.6468 -61408.1184 -36702.8010 309.8786 52.4002 94.6901 351160.8902 6.5873 5.8089 PRESSURE: 39888000 -274.305 135.962 22.4862 135.962 -37.3345 -217.798 22.4862 -217.798 -239.587 GPRESSURE: 39888000 -283.362 190.562 184.811 51.7519 14.2557 -336.955 -4.72388 -137.944 -186.191 PRESSAVG: 39888000 -6.38777 0.116131 62.4554 0.116131 -7.28038 36.961 62.4554 36.961 -3.47032 GPRESSAVG: 39888000 -4.13964 0.489451 62.5846 0.372426 -6.80415 36.6446 61.2209 37.5433 -3.20371 TIMING: 39888000 CPU: 11095.7, 0.00922413/step Wall: 11095.7, 0.00922413/step, 25.9096 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39888000 1896.2019 10495.1202 6906.3670 89.4841 -81456.4318 673.6093 0.0000 0.0000 24536.8171 -36858.8322 311.8171 -61395.6493 -36690.1018 310.8847 -183.7422 -151.7656 350222.2091 -5.7128 -4.7158 PRESSURE: 39888500 224.999 -30.207 -184.4 -30.207 -267.959 -361.958 -184.4 -361.958 -155.78 GPRESSURE: 39888500 263.831 16.5967 -103.585 -121.454 -148.265 -246.243 -199.587 -421.254 -222.573 PRESSAVG: 39888500 -68.6874 36.9546 9.96315 36.9546 87.2764 20.05 9.96315 20.05 10.6036 GPRESSAVG: 39888500 -67.4248 34.3089 9.85208 39.6427 86.283 20.0986 10.7979 19.0046 9.93894 TIMING: 39888500 CPU: 11100.3, 0.00921833/step Wall: 11100.3, 0.00921834/step, 25.892 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39888500 1922.2530 10614.1582 6861.2199 80.3926 -81588.4920 786.3011 0.0000 0.0000 24578.8379 -36745.3294 312.3511 -61324.1672 -36577.7577 310.9587 -66.2466 -35.6687 350224.3649 9.7309 9.5990 LDB: ============= START OF LOAD BALANCING ============== 11106.4 LDB: ============== END OF LOAD BALANCING =============== 11106.4 LDB: =============== DONE WITH MIGRATION ================ 11106.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11106.8 LDB: Largest compute 3020 load 0.044477 is 13.5% of average load 0.328904 LDB: Average compute 0.011288 is 3.4% of average load 0.328904 LDB: TIME 11106.8 LOAD: AVG 0.328904 MAX 0.350806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11106.8 LOAD: AVG 0.328904 MAX 0.350806 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11106.8 LOAD: AVG 0.328904 MAX 0.346368 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11106.8 LDB: =============== DONE WITH MIGRATION ================ 11106.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39889000 -72.4551 45.0216 -17.361 45.0216 -447.182 -134.015 -17.361 -134.015 75.7478 GPRESSURE: 39889000 -65.6815 -10.1658 -191.619 -16.0955 -460.528 -16.2682 -55.7357 -213.559 66.8775 PRESSAVG: 39889000 17.2519 -30.8668 28.2033 -30.8668 10.9637 -64.0176 28.2033 -64.0176 25.4708 GPRESSAVG: 39889000 16.9558 -30.4233 26.3287 -30.1526 12.0686 -65.4615 28.571 -63.8223 26.919 TIMING: 39889000 CPU: 11104.9, 0.00926146/step Wall: 11104.9, 0.00926146/step, 26.0118 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39889000 1927.4897 10522.1104 6779.1807 86.1747 -81198.8713 563.3755 0.0000 0.0000 24302.4443 -37018.0961 308.8386 -61320.5404 -36843.9128 311.6635 -147.9631 -153.1107 349585.8920 17.8955 18.6478 PRESSURE: 39889500 -382.807 123.443 37.6277 123.443 197.537 -98.4738 37.6277 -98.4738 2.9922 GPRESSURE: 39889500 -417.618 66.8392 -155.277 46.8265 245.557 -157.336 213.167 -115.589 -4.28523 PRESSAVG: 39889500 33.7378 -55.2427 44.1508 -55.2427 -13.0128 -24.9977 44.1508 -24.9977 2.513 GPRESSAVG: 39889500 33.3917 -54.5983 45.0191 -55.0045 -13.8846 -25.1751 44.6082 -23.6942 3.03652 TIMING: 39889500 CPU: 11109.5, 0.00925868/step Wall: 11109.5, 0.00925868/step, 26.0027 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39889500 1895.8919 10431.5142 6873.3991 82.6295 -81788.1017 894.5175 0.0000 0.0000 24539.3186 -37070.8309 311.8489 -61610.1495 -36895.0804 311.0310 -60.7592 -58.7819 349062.4766 7.7460 7.5146 WRITING COORDINATES TO DCD FILE AT STEP 39890000 WRITING COORDINATES TO RESTART FILE AT STEP 39890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39890000 247.355 -124.217 117.28 -124.217 -243.809 -72.8172 117.28 -72.8172 193.901 GPRESSURE: 39890000 192.032 -218.275 175.004 -97.5037 -128.068 -36.5219 59.7633 -175.337 145.843 PRESSAVG: 39890000 49.0079 -3.79248 29.5465 -3.79248 -18.3506 -60.5037 29.5465 -60.5037 9.29318 GPRESSAVG: 39890000 48.3289 -2.58824 28.3691 -4.60785 -17.1434 -59.7125 29.8948 -62.3997 8.05609 TIMING: 39890000 CPU: 11114.2, 0.00924112/step Wall: 11114.2, 0.00924112/step, 25.9521 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39890000 1919.3762 10372.4996 6859.3905 86.2200 -81353.0974 549.2555 0.0000 0.0000 24562.2981 -37004.0575 312.1409 -61566.3557 -36811.8202 310.6095 65.8158 69.9354 350370.4998 13.3168 13.0805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39890000 PRESSURE: 39890500 -323.005 -314.404 142.452 -314.404 -8.37752 282.956 142.452 282.956 -466.425 GPRESSURE: 39890500 -232.569 -182.532 13.7294 -253.021 46.8843 318.127 213.345 -41.3566 -503.36 PRESSAVG: 39890500 28.5558 0.975508 -11.9264 0.975508 -14.5475 -71.9083 -11.9264 -71.9083 -21.6257 GPRESSAVG: 39890500 29.0882 0.125829 -11.8009 5.13791 -15.7203 -71.6451 -10.4668 -70.9258 -21.6875 TIMING: 39890500 CPU: 11118.8, 0.00922205/step Wall: 11118.8, 0.00922205/step, 25.8973 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39890500 1871.7088 10538.2258 6885.0619 93.9920 -81559.4039 660.8564 0.0000 0.0000 24444.1767 -37065.3822 310.6398 -61509.5590 -36876.8005 311.1915 -265.9361 -229.6814 351810.6826 -2.5391 -2.7732 LDB: ============= START OF LOAD BALANCING ============== 11121.2 LDB: ============== END OF LOAD BALANCING =============== 11121.2 LDB: =============== DONE WITH MIGRATION ================ 11121.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11121.6 LDB: Largest compute 3083 load 0.042915 is 13.1% of average load 0.328763 LDB: Average compute 0.011243 is 3.4% of average load 0.328763 LDB: TIME 11121.6 LOAD: AVG 0.328763 MAX 0.35124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11121.6 LOAD: AVG 0.328763 MAX 0.35124 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11121.6 LOAD: AVG 0.328763 MAX 0.345802 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11121.6 LDB: =============== DONE WITH MIGRATION ================ 11121.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39891000 108.766 92.8383 202.701 92.8383 185.266 -78.5711 202.701 -78.5711 -10.5168 GPRESSURE: 39891000 182.652 124.341 12.6462 52.4231 305.744 -155.519 347.388 55.689 -176.775 PRESSAVG: 39891000 12.0282 -13.8369 30.8902 -13.8369 -15.6179 -15.0699 30.8902 -15.0699 -8.64382 GPRESSAVG: 39891000 13.4511 -14.2341 30.5564 -15.8758 -14.1436 -15.6083 30.3475 -14.5828 -9.67642 TIMING: 39891000 CPU: 11123.4, 0.00919633/step Wall: 11123.4, 0.00919633/step, 25.8238 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39891000 1870.0473 10455.6387 6916.1778 97.4965 -81483.1992 679.5310 0.0000 0.0000 24362.0375 -37102.2705 309.5959 -61464.3079 -36919.4954 310.1530 94.5051 103.8733 350609.1684 -4.0779 -3.4563 PRESSURE: 39891500 98.1729 -234 -46.9735 -234 656.033 -27.1664 -46.9735 -27.1664 115.096 GPRESSURE: 39891500 79.6951 -196.137 -124.853 -216.645 708.974 -13.9452 28.2467 -89.1288 154.018 PRESSAVG: 39891500 46.8777 32.5566 84.9014 32.5566 23.0145 -69.7329 84.9014 -69.7329 -4.95671 GPRESSAVG: 39891500 47.1424 32.6812 84.3477 31.7841 22.0445 -70.2565 86.677 -71.0553 -5.33837 TIMING: 39891500 CPU: 11128, 0.00924959/step Wall: 11128, 0.00924958/step, 25.9721 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39891500 1924.5993 10603.6467 6878.4705 86.0706 -81792.9315 772.0695 0.0000 0.0000 24370.3014 -37157.7735 309.7010 -61528.0749 -36975.3355 309.6405 289.7675 314.2289 349629.8649 21.6452 21.2828 PRESSURE: 39892000 -67.3046 183.261 195.671 183.261 -393.252 -315.4 195.671 -315.4 -169.068 GPRESSURE: 39892000 -222.455 194.493 195.506 225.458 -301.37 -282.258 203.443 -193.134 -25.1792 PRESSAVG: 39892000 79.2301 56.2159 25.9854 56.2159 -74.9724 9.71015 25.9854 9.71015 12.8348 GPRESSAVG: 39892000 79.0802 58.1783 27.2026 56.084 -74.6742 11.2506 25.8795 8.96577 11.2895 TIMING: 39892000 CPU: 11132.6, 0.00924539/step Wall: 11132.6, 0.00924539/step, 25.959 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39892000 1887.9550 10548.4347 6878.3858 100.0301 -81368.0118 582.3752 0.0000 0.0000 24302.5232 -37068.3077 308.8396 -61370.8309 -36898.1667 310.3521 -209.8748 -183.0016 350924.0877 5.6975 5.2318 LDB: ============= START OF LOAD BALANCING ============== 11136 LDB: ============== END OF LOAD BALANCING =============== 11136 LDB: =============== DONE WITH MIGRATION ================ 11136 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11136.4 LDB: Largest compute 166 load 0.044169 is 13.4% of average load 0.329683 LDB: Average compute 0.011281 is 3.4% of average load 0.329683 LDB: TIME 11136.4 LOAD: AVG 0.329683 MAX 0.355442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11136.4 LOAD: AVG 0.329683 MAX 0.355442 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11136.4 LOAD: AVG 0.329683 MAX 0.347581 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11136.4 LDB: =============== DONE WITH MIGRATION ================ 11136.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39892500 544.004 -53.7133 271.021 -53.7133 495.32 -34.3561 271.021 -34.3561 151.542 GPRESSURE: 39892500 496.892 66.6763 382.791 -111.969 503.123 33.936 176.896 -62.3857 225.62 PRESSAVG: 39892500 51.5781 41.9071 31.7997 41.9071 -36.1336 23.505 31.7997 23.505 -15.1572 GPRESSAVG: 39892500 52.0433 43.7543 32.6031 39.7659 -35.335 23.344 28.656 23.4525 -14.8184 TIMING: 39892500 CPU: 11137.2, 0.0092315/step Wall: 11137.2, 0.00923149/step, 25.9187 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39892500 1913.7374 10362.9574 6832.9370 82.9163 -81473.3024 712.7877 0.0000 0.0000 24354.8485 -37213.1181 309.5046 -61567.9666 -37038.2962 310.0299 396.9552 408.5447 350199.7941 0.0958 0.6300 PRESSURE: 39893000 325.239 125.044 -88.7686 125.044 -320.796 160.876 -88.7686 160.876 -142.872 GPRESSURE: 39893000 332.327 58.9201 63.3873 393.163 -325.896 227.309 -45.3887 -63.9764 -36.7155 PRESSAVG: 39893000 6.02211 67.1789 54.7275 67.1789 -24.1876 -29.2017 54.7275 -29.2017 31.6793 GPRESSAVG: 39893000 6.1685 66.0222 54.2315 68.9324 -25.1728 -27.9978 55.5802 -29.1232 33.2821 TIMING: 39893000 CPU: 11141.9, 0.00926706/step Wall: 11141.9, 0.00926706/step, 26.0173 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39893000 1909.6655 10549.9999 6900.0283 88.4610 -81380.5532 816.0454 0.0000 0.0000 24229.2491 -36887.1041 307.9085 -61116.3532 -36705.5579 310.7307 -46.1428 -10.0947 350708.0539 4.5046 4.7593 PRESSURE: 39893500 64.9256 8.78701 -124.951 8.78701 527.875 -332.201 -124.951 -332.201 84.2947 GPRESSURE: 39893500 196.241 -83.6535 -74.3661 -56.5385 510.253 -316.533 -115.086 -284.65 4.44575 PRESSAVG: 39893500 46.5543 61.2886 -13.8145 61.2886 -13.5226 14.3529 -13.8145 14.3529 -8.7707 GPRESSAVG: 39893500 47.2055 62.7409 -15.1967 59.9157 -13.5225 13.3808 -12.7364 17.1438 -7.90395 TIMING: 39893500 CPU: 11146.5, 0.00928849/step Wall: 11146.5, 0.00928849/step, 26.0761 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39893500 1884.3628 10436.6976 6791.2531 93.7495 -81167.5102 614.4966 0.0000 0.0000 24459.0983 -36887.8523 310.8294 -61346.9506 -36707.9049 311.7312 225.6985 236.9800 349443.7521 8.0870 8.5930 LDB: ============= START OF LOAD BALANCING ============== 11150.8 LDB: ============== END OF LOAD BALANCING =============== 11150.8 LDB: =============== DONE WITH MIGRATION ================ 11150.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11151.2 LDB: Largest compute 454 load 0.040708 is 12.4% of average load 0.328390 LDB: Average compute 0.011232 is 3.4% of average load 0.328390 LDB: TIME 11151.2 LOAD: AVG 0.32839 MAX 0.361079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11151.2 LOAD: AVG 0.32839 MAX 0.361079 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11151.2 LOAD: AVG 0.32839 MAX 0.346014 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11151.2 LDB: =============== DONE WITH MIGRATION ================ 11151.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39894000 -442.5 95.5617 -307.529 95.5617 -323.029 -10.7328 -307.529 -10.7328 -261.488 GPRESSURE: 39894000 -386.153 67.2931 -251.9 -103.919 -421.693 -94.3015 -137.2 -98.4955 -181.59 PRESSAVG: 39894000 9.34488 50.3482 -11.0371 50.3482 -2.03898 -41.6596 -11.0371 -41.6596 -18.7788 GPRESSAVG: 39894000 9.48901 48.2223 -10.7972 51.3644 -2.06439 -39.7018 -10.1519 -41.2579 -19.9682 TIMING: 39894000 CPU: 11151.2, 0.0093225/step Wall: 11151.2, 0.0093225/step, 26.1703 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39894000 1956.3715 10474.8143 6897.4591 97.1991 -81302.8191 584.0709 0.0000 0.0000 24445.0945 -36847.8096 310.6514 -61292.9041 -36667.9480 310.7592 -342.3390 -329.8122 351205.0179 -3.8243 -4.1812 PRESSURE: 39894500 390.759 72.5009 17.0547 72.5009 -236.158 -107.086 17.0547 -107.086 -255.504 GPRESSURE: 39894500 357.265 108.746 -100.558 -160.824 -179.035 -53.7447 10.6381 -53.0331 -207.78 PRESSAVG: 39894500 -5.78141 72.0758 -58.8632 72.0758 40.168 -40.0993 -58.8632 -40.0993 -8.62117 GPRESSAVG: 39894500 -4.84643 72.6384 -57.866 73.4768 40.456 -39.1 -61.2418 -40.3931 -9.13873 TIMING: 39894500 CPU: 11155.8, 0.00925203/step Wall: 11155.8, 0.00925203/step, 25.9712 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39894500 1908.1572 10600.3964 6884.6267 78.8668 -81861.5683 775.1096 0.0000 0.0000 24518.2904 -37096.1212 311.5816 -61614.4115 -36914.2820 311.2478 -33.6345 -9.8499 350058.0560 8.5885 8.8236 WRITING COORDINATES TO DCD FILE AT STEP 39895000 WRITING COORDINATES TO RESTART FILE AT STEP 39895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39895000 -20.9827 -142.025 161.623 -142.025 -612.172 327.022 161.623 327.022 -733.717 GPRESSURE: 39895000 -57.4996 -309.091 252.409 -27.9473 -698.477 312.319 150.075 370.444 -577.281 PRESSAVG: 39895000 -17.1492 20.2154 -6.66183 20.2154 8.1104 -2.21108 -6.66183 -2.21108 -4.43085 GPRESSAVG: 39895000 -17.8518 19.7356 -9.35702 21.2808 10.0198 -4.1619 -4.35303 -0.447174 -3.7042 TIMING: 39895000 CPU: 11160.4, 0.00924786/step Wall: 11160.4, 0.00924786/step, 25.9582 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39895000 1981.0149 10477.8841 6831.0349 86.0434 -81491.0496 515.3500 0.0000 0.0000 24393.1469 -37206.5753 309.9913 -61599.7223 -37032.8212 310.2086 -455.6240 -444.4192 350109.3785 -4.4899 -3.8454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39895000 LDB: ============= START OF LOAD BALANCING ============== 11165.7 LDB: ============== END OF LOAD BALANCING =============== 11165.7 LDB: =============== DONE WITH MIGRATION ================ 11165.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11166.1 LDB: Largest compute 1184 load 0.043151 is 13.1% of average load 0.330498 LDB: Average compute 0.011327 is 3.4% of average load 0.330498 LDB: TIME 11166.1 LOAD: AVG 0.330498 MAX 0.358066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11166.1 LOAD: AVG 0.330498 MAX 0.358066 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11166.1 LOAD: AVG 0.330498 MAX 0.348302 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11166.1 LDB: =============== DONE WITH MIGRATION ================ 11166.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39895500 310.894 -204.202 -55.5193 -204.202 451.007 88.2029 -55.5193 88.2029 90.6264 GPRESSURE: 39895500 310.03 -121.803 -3.20848 -77.1493 446.497 -33.3214 -59.0825 -175.144 146.495 PRESSAVG: 39895500 12.7544 72.317 43.9546 72.317 43.6324 -48.1463 43.9546 -48.1463 31.4653 GPRESSAVG: 39895500 13.1403 74.3884 43.8285 72.1979 43.7267 -50.7186 44.7428 -48.0454 31.2847 TIMING: 39895500 CPU: 11165.1, 0.00944136/step Wall: 11165.1, 0.00944135/step, 26.5 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39895500 1848.0920 10553.6292 6809.8505 84.9599 -81708.0087 610.8629 0.0000 0.0000 24536.3208 -37264.2934 311.8108 -61800.6142 -37078.4594 310.1187 284.1756 301.0071 348294.3961 29.2840 29.3839 PRESSURE: 39896000 209.262 258.353 272.754 258.353 59.194 275.496 272.754 275.496 18.0482 GPRESSURE: 39896000 195.533 207.805 308.708 162.864 60.9197 252.8 309.837 264.894 95.2171 PRESSAVG: 39896000 -32.1178 -10.4922 -16.365 -10.4922 -14.6258 5.02168 -16.365 5.02168 -9.48901 GPRESSAVG: 39896000 -33.5485 -11.0417 -15.3694 -11.8075 -11.9684 6.23379 -14.8904 4.51814 -8.36388 TIMING: 39896000 CPU: 11169.8, 0.00933317/step Wall: 11169.8, 0.00933317/step, 26.1951 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39896000 1921.4554 10539.3762 6863.5424 109.4677 -81514.7440 654.7178 0.0000 0.0000 24418.7404 -37007.4440 310.3165 -61426.1844 -36837.4853 310.1614 95.5014 117.2232 349889.5935 -18.7442 -17.9602 PRESSURE: 39896500 -551.04 -94.6964 106.01 -94.6964 -755.85 97.6563 106.01 97.6563 609.144 GPRESSURE: 39896500 -437.659 49.663 98.4458 -252.548 -640.469 30.4165 139.904 52.1377 430.331 PRESSAVG: 39896500 45.3129 2.49186 -46.3761 2.49186 2.38539 -0.055682 -46.3761 -0.055682 1.80782 GPRESSAVG: 39896500 44.7223 0.873418 -47.9708 4.10724 3.61875 0.257092 -48.544 -1.08758 2.7437 TIMING: 39896500 CPU: 11174.5, 0.00935399/step Wall: 11174.5, 0.00935399/step, 26.2522 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39896500 1968.6530 10290.0942 6842.2741 100.8900 -81281.6301 638.9532 0.0000 0.0000 24173.1181 -37267.6474 307.1951 -61440.7655 -37096.3610 309.1762 -232.5822 -215.9325 351682.7611 16.5020 17.0282 LDB: ============= START OF LOAD BALANCING ============== 11180.6 LDB: ============== END OF LOAD BALANCING =============== 11180.6 LDB: =============== DONE WITH MIGRATION ================ 11180.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11181 LDB: Largest compute 898 load 0.041758 is 12.7% of average load 0.328872 LDB: Average compute 0.011255 is 3.4% of average load 0.328872 LDB: TIME 11181 LOAD: AVG 0.328872 MAX 0.353536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11181 LOAD: AVG 0.328872 MAX 0.353536 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11181 LOAD: AVG 0.328872 MAX 0.346711 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11181 LDB: =============== DONE WITH MIGRATION ================ 11181 Info: useSync: 1 useProxySync: 0 PRESSURE: 39897000 -88.8121 251.661 292.038 251.661 -192.501 -50.986 292.038 -50.986 137.299 GPRESSURE: 39897000 -153.313 263.463 293.221 303.388 -90.578 -7.2294 302.99 -273.816 118.627 PRESSAVG: 39897000 4.40691 -16.8125 -58.0987 -16.8125 1.22067 -40.6267 -58.0987 -40.6267 13.737 GPRESSAVG: 39897000 4.20578 -16.5812 -59.4991 -16.6088 2.16035 -39.5998 -59.6855 -40.9778 12.4221 TIMING: 39897000 CPU: 11179.1, 0.00925329/step Wall: 11179.1, 0.00925329/step, 25.9683 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39897000 1905.7372 10337.0365 6883.2015 90.6686 -81502.3462 712.2444 0.0000 0.0000 24148.9543 -37424.5036 306.8881 -61573.4579 -37248.4071 308.1587 -48.0045 -41.7545 350479.8662 6.4549 6.2627 PRESSURE: 39897500 259.752 142.117 -273.857 142.117 -438.779 187.024 -273.857 187.024 -427.926 GPRESSURE: 39897500 112.522 -7.74138 -159.765 264.122 -309.628 290.021 -408.716 243.62 -334.122 PRESSAVG: 39897500 31.7784 15.5339 -29.7204 15.5339 11.6095 17.1301 -29.7204 17.1301 -17.8664 GPRESSAVG: 39897500 29.7863 16.3516 -28.1747 12.4102 11.3223 17.4106 -31.645 18.3896 -17.0533 TIMING: 39897500 CPU: 11183.8, 0.00927214/step Wall: 11183.8, 0.00927214/step, 26.0199 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39897500 1928.1972 10436.8142 6863.2859 82.1983 -81569.5772 796.8066 0.0000 0.0000 24251.5049 -37210.7701 308.1913 -61462.2751 -37045.0113 309.4162 -202.3178 -177.0761 351422.4494 8.5072 8.0184 PRESSURE: 39898000 0.736337 354.296 244.818 354.296 426.268 140.567 244.818 140.567 -573.436 GPRESSURE: 39898000 -53.0564 161.874 154.974 409.121 560.701 79.9942 230.667 275.84 -598.97 PRESSAVG: 39898000 7.94196 44.9614 -52.8197 44.9614 -36.805 1.71622 -52.8197 1.71622 -6.15947 GPRESSAVG: 39898000 8.79881 43.7871 -53.5734 43.0492 -36.7576 2.08045 -52.6191 1.4948 -5.98639 TIMING: 39898000 CPU: 11188.4, 0.00920375/step Wall: 11188.4, 0.00920375/step, 25.8267 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39898000 1909.7037 10462.5352 6851.4444 85.5079 -81301.3990 609.7638 0.0000 0.0000 24453.3458 -36929.0982 310.7563 -61382.4440 -36751.2737 309.8232 -48.8108 -30.4417 349574.0456 -11.6742 -11.3151 PRESSURE: 39898500 -353.714 -358.576 3.24344 -358.576 -369.747 -342.655 3.24344 -342.655 -88.2014 GPRESSURE: 39898500 -355.506 -257.369 107.752 -260.312 -287.279 -281.519 -61.3066 -225.243 -150.006 PRESSAVG: 39898500 68.6439 28.3876 34.2859 28.3876 -85.0312 -5.70435 34.2859 -5.70435 -25.4028 GPRESSAVG: 39898500 66.7678 29.5028 33.4885 27.503 -85.4372 -5.98045 35.6524 -4.28296 -25.1152 TIMING: 39898500 CPU: 11193, 0.00924364/step Wall: 11193, 0.00924364/step, 25.9374 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39898500 1951.6454 10469.9450 6848.4318 79.3323 -81275.7670 566.1566 0.0000 0.0000 24546.1367 -36814.1193 311.9355 -61360.2560 -36639.5638 311.2999 -270.5540 -264.2639 351241.0757 -13.9300 -14.5949 LDB: ============= START OF LOAD BALANCING ============== 11195.4 LDB: ============== END OF LOAD BALANCING =============== 11195.4 LDB: =============== DONE WITH MIGRATION ================ 11195.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11195.8 LDB: Largest compute 1972 load 0.041797 is 12.8% of average load 0.327589 LDB: Average compute 0.011242 is 3.4% of average load 0.327589 LDB: TIME 11195.8 LOAD: AVG 0.327589 MAX 0.349827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11195.8 LOAD: AVG 0.327589 MAX 0.349827 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11195.8 LOAD: AVG 0.327589 MAX 0.344172 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11195.8 LDB: =============== DONE WITH MIGRATION ================ 11195.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39899000 -581.157 311.786 -84.6547 311.786 -238.266 98.0308 -84.6547 98.0308 -93.2005 GPRESSURE: 39899000 -448.152 312.085 59.1143 285.807 -177.299 49.2655 -80.8344 149.687 -211.761 PRESSAVG: 39899000 24.2635 14.2289 39.0667 14.2289 -45.5289 -42.6595 39.0667 -42.6595 8.75997 GPRESSAVG: 39899000 25.7627 14.6047 38.2081 14.439 -48.3357 -42.7672 37.5262 -44.6856 8.56756 TIMING: 39899000 CPU: 11197.6, 0.00928043/step Wall: 11197.6, 0.00928043/step, 26.0393 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39899000 2004.6530 10434.4286 6832.2260 89.4817 -81241.9323 587.7350 0.0000 0.0000 24229.3452 -37064.0628 307.9097 -61293.4080 -36890.9411 311.2052 -304.2078 -279.0707 351273.8275 -4.1685 -4.6685 PRESSURE: 39899500 -383.295 -186.437 -141.095 -186.437 -240.82 51.6788 -141.095 51.6788 62.4006 GPRESSURE: 39899500 -390.028 -245.351 -240.895 -149.325 -182.369 2.41286 -160.715 36.439 95.7034 PRESSAVG: 39899500 -17.32 -42.2236 -28.1764 -42.2236 28.6825 28.3458 -28.1764 28.3458 -10.4343 GPRESSAVG: 39899500 -18.2933 -42.6248 -28.7625 -41.8128 29.2528 29.0341 -26.9557 28.1067 -9.38008 TIMING: 39899500 CPU: 11202.3, 0.00928003/step Wall: 11202.3, 0.00928003/step, 26.0369 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39899500 1879.5973 10358.2287 6831.4019 93.2305 -81573.4891 569.2783 0.0000 0.0000 24207.8756 -37633.8768 307.6368 -61841.7523 -37467.0584 308.8528 -187.2383 -158.8982 350134.7880 0.3094 0.5265 WRITING COORDINATES TO DCD FILE AT STEP 39900000 WRITING COORDINATES TO RESTART FILE AT STEP 39900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39900000 -405.513 -51.2433 137.235 -51.2433 13.845 242.156 137.235 242.156 -310.149 GPRESSURE: 39900000 -325.206 -84.2873 -6.14025 83.758 -140.563 241.082 179.136 0.908283 -246.877 PRESSAVG: 39900000 -3.03166 22.9821 20.9293 22.9821 5.64705 45.9224 20.9293 45.9224 -9.07067 GPRESSAVG: 39900000 -4.68895 24.3378 19.9005 23.4651 5.17386 46.841 22.0543 45.5105 -8.75522 TIMING: 39900000 CPU: 11206.9, 0.00926934/step Wall: 11206.9, 0.00926934/step, 26.0056 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39900000 1923.5004 10446.6117 6867.6390 86.5132 -81625.6364 527.7163 0.0000 0.0000 24199.7156 -37573.9401 307.5331 -61773.6557 -37393.3448 308.0727 -233.9390 -237.5488 351032.1838 -2.1518 -2.7568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39900000 LDB: ============= START OF LOAD BALANCING ============== 11210.3 LDB: ============== END OF LOAD BALANCING =============== 11210.3 LDB: =============== DONE WITH MIGRATION ================ 11210.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11210.7 LDB: Largest compute 3084 load 0.043432 is 13.2% of average load 0.328284 LDB: Average compute 0.011217 is 3.4% of average load 0.328284 LDB: TIME 11210.7 LOAD: AVG 0.328284 MAX 0.3562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11210.7 LOAD: AVG 0.328284 MAX 0.3562 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11210.7 LOAD: AVG 0.328284 MAX 0.345735 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11210.7 LDB: =============== DONE WITH MIGRATION ================ 11210.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39900500 -3.11207 299.154 -110.694 299.154 515.972 167.441 -110.694 167.441 312.033 GPRESSURE: 39900500 -9.0959 218.632 -120.165 151.077 539.534 4.84861 -50.8931 217.165 354.21 PRESSAVG: 39900500 29.2811 35.4913 -13.1599 35.4913 27.9934 -8.81938 -13.1599 -8.81938 1.96447 GPRESSAVG: 39900500 28.2666 33.5755 -11.689 35.3324 28.0261 -8.29756 -14.709 -8.50213 1.05543 TIMING: 39900500 CPU: 11211.5, 0.00927362/step Wall: 11211.5, 0.00927362/step, 26.0164 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39900500 1918.9032 10383.5571 6854.1616 81.0441 -81594.9283 766.6693 0.0000 0.0000 24319.8365 -37270.7565 309.0596 -61590.5930 -37090.7140 308.4884 274.9643 294.8829 349694.5698 19.7463 19.1160 PRESSURE: 39901000 321.564 231.64 151.094 231.64 -149.928 -325.294 151.094 -325.294 216.501 GPRESSURE: 39901000 249.42 341.713 164.217 228.449 -74.6438 -332.37 227.383 -183.638 223.756 PRESSAVG: 39901000 -26.7918 44.5912 -29.3022 44.5912 -28.864 -28.7752 -29.3022 -28.7752 3.7594 GPRESSAVG: 39901000 -28.3478 46.67 -29.9979 44.4835 -28.2852 -28.7806 -28.131 -30.2913 5.83707 TIMING: 39901000 CPU: 11216.1, 0.00923227/step Wall: 11216.1, 0.00923227/step, 25.8991 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39901000 1844.6985 10351.8753 6888.0043 90.3427 -81835.3128 791.3427 0.0000 0.0000 24284.8850 -37584.1643 308.6155 -61869.0492 -37391.9290 308.8083 129.3794 132.8441 351696.0075 -17.2988 -16.9320 PRESSURE: 39901500 240.709 -0.438841 -37.3918 -0.438841 604.513 -268.358 -37.3918 -268.358 115.688 GPRESSURE: 39901500 347.667 -65.4512 -113.896 -180.64 548.164 -240.664 -33.4234 -57.5885 55.6867 PRESSAVG: 39901500 10.2103 39.9842 26.9581 39.9842 -27.3217 10.1621 26.9581 10.1621 -38.6948 GPRESSAVG: 39901500 8.18868 42.0787 27.2103 38.0574 -26.5942 11.8596 26.9573 9.7798 -38.9898 TIMING: 39901500 CPU: 11220.8, 0.00924368/step Wall: 11220.8, 0.00924368/step, 25.9298 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39901500 1852.7216 10353.0833 6790.2092 87.4069 -82018.6575 1052.1645 0.0000 0.0000 24225.6589 -37657.4132 307.8628 -61883.0721 -37477.4818 307.4376 320.3035 317.1728 350016.3009 -18.6021 -19.1318 LDB: ============= START OF LOAD BALANCING ============== 11225.1 LDB: ============== END OF LOAD BALANCING =============== 11225.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11225.1 LDB: ============= START OF LOAD BALANCING ============== 11225.4 LDB: Largest compute 1184 load 0.041795 is 12.7% of average load 0.328106 LDB: Average compute 0.011245 is 3.4% of average load 0.328106 LDB: TIME 11225.4 LOAD: AVG 0.328106 MAX 0.355318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11225.5 LOAD: AVG 0.328106 MAX 0.355318 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11225.5 LOAD: AVG 0.328106 MAX 0.345898 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11225.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11225.5 PRESSURE: 39902000 -392.522 82.6955 215.991 82.6955 -267.902 -135.375 215.991 -135.375 -104.053 GPRESSURE: 39902000 -370.958 71.8183 244.891 95.7393 -153.593 -23.5052 229.977 -180.792 -185.286 PRESSAVG: 39902000 -44.4611 42.5383 -5.74972 42.5383 -41.7439 -7.55349 -5.74972 -7.55349 33.381 GPRESSAVG: 39902000 -42.9837 41.4004 -5.78918 43.7644 -40.7842 -7.59779 -6.01466 -7.78045 31.1661 TIMING: 39902000 CPU: 11225.4, 0.00931293/step Wall: 11225.4, 0.00931293/step, 26.1228 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39902000 1882.1763 10422.0855 6831.1131 106.4476 -81680.7543 659.5849 0.0000 0.0000 24526.5582 -37252.7887 311.6867 -61779.3469 -37071.4899 308.5742 -254.8259 -236.6123 350160.9090 -17.6080 -17.5339 PRESSURE: 39902500 458.311 166.402 -0.0868145 166.402 350.719 -83.9298 -0.0868145 -83.9298 -608.587 GPRESSURE: 39902500 487.657 13.0833 26.045 272.031 434.816 -0.0206445 33.1818 -146.774 -639.459 PRESSAVG: 39902500 -31.0638 78.9198 9.60203 78.9198 28.5004 8.30489 9.60203 8.30489 32.1722 GPRESSAVG: 39902500 -29.7638 76.0417 10.6318 79.4067 28.5412 10.0734 10.8222 7.68754 32.9089 TIMING: 39902500 CPU: 11230, 0.00923753/step Wall: 11230, 0.00923753/step, 25.91 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39902500 1915.2553 10417.6646 6869.9189 94.4334 -81765.5957 884.5841 0.0000 0.0000 24459.0145 -37124.7248 310.8283 -61583.7393 -36946.8557 309.7569 66.8145 94.3381 349555.9259 9.8696 10.5621 PRESSURE: 39903000 469.219 42.4741 -265.948 42.4741 -403.602 -207.783 -265.948 -207.783 0.0733441 GPRESSURE: 39903000 452.996 46.46 -382.963 -7.73189 -337.433 -126.524 -308.149 -120.148 41.8185 PRESSAVG: 39903000 -24.743 61.6012 -28.5343 61.6012 31.0753 12.6131 -28.5343 12.6131 -8.70971 GPRESSAVG: 39903000 -24.7384 62.9271 -29.0042 62.2307 32.2931 11.3402 -29.8678 14.5279 -8.69502 TIMING: 39903000 CPU: 11234.7, 0.00929865/step Wall: 11234.7, 0.00929865/step, 26.0801 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39903000 1924.4200 10466.6295 6831.9642 93.6736 -81547.3101 801.9498 0.0000 0.0000 24239.7019 -37188.9711 308.0413 -61428.6730 -37017.8091 309.9823 21.8968 52.4603 350674.3969 -0.7925 -0.3801 LDB: ============= START OF LOAD BALANCING ============== 11239.9 LDB: ============== END OF LOAD BALANCING =============== 11239.9 LDB: =============== DONE WITH MIGRATION ================ 11239.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11240.3 LDB: Largest compute 1316 load 0.042178 is 12.8% of average load 0.328952 LDB: Average compute 0.011244 is 3.4% of average load 0.328952 LDB: TIME 11240.3 LOAD: AVG 0.328952 MAX 0.356208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11240.3 LOAD: AVG 0.328952 MAX 0.356208 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11240.3 LOAD: AVG 0.328952 MAX 0.346553 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11240.3 LDB: =============== DONE WITH MIGRATION ================ 11240.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39903500 17.4221 203.131 -102.445 203.131 -299.696 52.3687 -102.445 52.3687 385.852 GPRESSURE: 39903500 -12.5158 -28.6282 12.2851 95.507 -163.388 37.1694 -100.216 8.99576 323.015 PRESSAVG: 39903500 -42.2912 33.3608 -24.214 33.3608 -52.826 32.8067 -24.214 32.8067 -24.0917 GPRESSAVG: 39903500 -42.4822 32.8745 -26.3742 31.854 -52.9778 33.6634 -24.9959 31.1344 -24.2128 TIMING: 39903500 CPU: 11239.3, 0.00928409/step Wall: 11239.3, 0.00928409/step, 26.038 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39903500 1920.8006 10281.8857 6842.1571 82.2054 -81595.0673 639.4100 0.0000 0.0000 24276.3345 -37552.2739 308.5068 -61828.6084 -37382.3926 309.2002 34.5261 49.0370 350928.1795 -39.7363 -39.8909 PRESSURE: 39904000 -204.75 194.936 -41.5567 194.936 -76.2305 -301.317 -41.5567 -301.317 -158.045 GPRESSURE: 39904000 -228.574 282.948 14.3717 151.812 33.8965 -395.71 4.7736 -267.019 -164.659 PRESSAVG: 39904000 26.3037 58.9993 -18.8708 58.9993 -26.7814 4.72028 -18.8708 4.72028 14.9038 GPRESSAVG: 39904000 25.1197 60.5592 -16.4258 58.4761 -26.2916 4.68846 -17.6673 4.24315 15.9236 TIMING: 39904000 CPU: 11244, 0.0092725/step Wall: 11244, 0.0092725/step, 26.0042 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39904000 1900.3758 10408.6977 6846.3799 93.4253 -81722.4048 668.0910 0.0000 0.0000 24327.7186 -37477.7165 309.1598 -61805.4350 -37289.5732 308.0726 -146.3421 -119.7788 350262.1302 4.8087 4.9172 PRESSURE: 39904500 -375.046 10.6899 -104.836 10.6899 324.003 251.211 -104.836 251.211 602.855 GPRESSURE: 39904500 -252.994 -44.6336 41.0514 47.3378 292.787 189.137 -132.969 197.571 575.888 PRESSAVG: 39904500 48.5046 1.40858 -0.775013 1.40858 -58.1647 -5.00855 -0.775013 -5.00855 -6.48835 GPRESSAVG: 39904500 47.0541 1.19128 -0.457941 0.245024 -58.1214 -5.89612 -2.17333 -2.98952 -4.84327 TIMING: 39904500 CPU: 11248.6, 0.00931827/step Wall: 11248.6, 0.00931827/step, 26.1313 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39904500 1899.5042 10506.2673 6847.2255 92.3711 -81872.4543 716.9011 0.0000 0.0000 24456.8266 -37353.3585 310.8005 -61810.1851 -37181.8608 309.2487 183.9372 205.2269 349736.4561 -5.3828 -5.3035 LDB: ============= START OF LOAD BALANCING ============== 11254.8 LDB: ============== END OF LOAD BALANCING =============== 11254.8 LDB: =============== DONE WITH MIGRATION ================ 11254.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11255.2 LDB: Largest compute 3366 load 0.041312 is 12.6% of average load 0.328531 LDB: Average compute 0.011265 is 3.4% of average load 0.328531 LDB: TIME 11255.2 LOAD: AVG 0.328531 MAX 0.363333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11255.2 LOAD: AVG 0.328531 MAX 0.363333 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11255.2 LOAD: AVG 0.328531 MAX 0.346362 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11255.2 LDB: =============== DONE WITH MIGRATION ================ 11255.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39905000 WRITING COORDINATES TO RESTART FILE AT STEP 39905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39905000 496.655 10.0347 118.873 10.0347 -28.7465 -20.1772 118.873 -20.1772 -81.2026 GPRESSURE: 39905000 378.055 106.876 251.521 1.90071 126.222 120.593 -23.3572 -25.3525 -71.3831 PRESSAVG: 39905000 18.3864 14.9095 -12.8887 14.9095 19.5328 -24.5208 -12.8887 -24.5208 14.3319 GPRESSAVG: 39905000 18.6812 14.2247 -12.1176 14.0727 19.9879 -24.8966 -12.8895 -24.2995 14.4229 TIMING: 39905000 CPU: 11253.3, 0.00932154/step Wall: 11253.3, 0.00932154/step, 26.1392 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39905000 1899.7601 10387.0387 6843.4066 94.8901 -81698.8079 632.3159 0.0000 0.0000 24405.0688 -37436.3278 310.1428 -61841.3966 -37253.2279 309.1388 128.9020 144.2980 349550.3710 17.4170 17.6973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39905000 PRESSURE: 39905500 305.126 -36.4083 130.109 -36.4083 420.383 -193.482 130.109 -193.482 229.07 GPRESSURE: 39905500 353.592 -116.158 205.529 -82.9144 505.195 -110.261 88.874 -83.3846 147.17 PRESSAVG: 39905500 29.7554 -22.932 -5.54131 -22.932 21.3339 -18.6015 -5.54131 -18.6015 7.78786 GPRESSAVG: 39905500 26.2606 -24.2061 -7.1765 -22.8553 20.3882 -19.0389 -4.91925 -17.827 6.56404 TIMING: 39905500 CPU: 11258, 0.00933198/step Wall: 11258, 0.00933198/step, 26.1671 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39905500 1862.2291 10513.4771 6828.2851 84.3844 -81594.6517 757.8889 0.0000 0.0000 24451.9326 -37096.4545 310.7383 -61548.3871 -36929.2840 309.4119 318.1931 335.3191 349357.8368 19.6257 17.7376 PRESSURE: 39906000 136.746 -352.381 -114.803 -352.381 130.383 113.2 -114.803 113.2 256.847 GPRESSURE: 39906000 35.5188 -251.581 -195.109 -219.838 183.184 27.2533 -213.683 15.8487 374.764 PRESSAVG: 39906000 54.6789 -34.9654 -13.6443 -34.9654 -13.2799 -47.4143 -13.6443 -47.4143 7.16398 GPRESSAVG: 39906000 56.6187 -33.2465 -13.0776 -35.1105 -13.8429 -47.4093 -14.1195 -48.0867 8.2632 TIMING: 39906000 CPU: 11262.6, 0.00929514/step Wall: 11262.6, 0.00929514/step, 26.0626 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39906000 1868.5053 10552.2444 6846.8462 91.5085 -81738.1197 681.5407 0.0000 0.0000 24456.8030 -37240.6715 310.8002 -61697.4746 -37068.6506 310.0424 174.6586 197.8224 350713.1107 16.1877 17.0130 PRESSURE: 39906500 724.565 77.3602 -100.666 77.3602 150.756 -83.0266 -100.666 -83.0266 -591.54 GPRESSURE: 39906500 544.402 -8.79543 -159.497 29.4307 216.283 68.5446 -2.52592 -248.558 -385.306 PRESSAVG: 39906500 2.86325 16.302 -35.797 16.302 2.16403 -17.4365 -35.797 -17.4365 32.4974 GPRESSAVG: 39906500 1.94787 17.4912 -35.5149 15.7467 2.14721 -15.9453 -36.2326 -17.0124 33.18 TIMING: 39906500 CPU: 11267.2, 0.00928031/step Wall: 11267.2, 0.00928031/step, 26.0197 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39906500 1928.7479 10504.0687 6786.7995 86.6107 -81490.7062 689.9263 0.0000 0.0000 24163.8675 -37330.6856 307.0776 -61494.5531 -37169.1036 309.1282 94.5937 125.1261 350101.9110 12.5082 12.4250 LDB: ============= START OF LOAD BALANCING ============== 11269.7 LDB: ============== END OF LOAD BALANCING =============== 11269.7 LDB: =============== DONE WITH MIGRATION ================ 11269.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11270.1 LDB: Largest compute 3310 load 0.040132 is 12.3% of average load 0.327396 LDB: Average compute 0.011252 is 3.4% of average load 0.327396 LDB: TIME 11270.1 LOAD: AVG 0.327396 MAX 0.369135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11270.1 LOAD: AVG 0.327396 MAX 0.369135 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11270.1 LOAD: AVG 0.327396 MAX 0.34513 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11270.1 LDB: =============== DONE WITH MIGRATION ================ 11270.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39907000 -153.091 50.8069 208.442 50.8069 652.511 209.785 208.442 209.785 223.038 GPRESSURE: 39907000 -111.587 36.5896 307.873 109.346 536.97 -27.4733 227.182 325.296 271.499 PRESSAVG: 39907000 1.97307 27.2291 31.6375 27.2291 58.8686 8.08695 31.6375 8.08695 16.7142 GPRESSAVG: 39907000 4.22514 27.5263 31.291 28.2473 58.9075 7.05956 31.623 7.47928 17.2165 TIMING: 39907000 CPU: 11271.9, 0.00931469/step Wall: 11271.9, 0.00931469/step, 26.1148 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39907000 1912.9098 10564.8629 6873.6212 111.2549 -81375.6995 435.5785 0.0000 0.0000 24119.6313 -37357.8409 306.5154 -61477.4722 -37191.3675 309.2451 240.8192 232.2941 348937.3829 25.8519 26.7831 PRESSURE: 39907500 -306.221 -50.8311 -518.524 -50.8311 -241.912 65.5188 -518.524 65.5188 -272.082 GPRESSURE: 39907500 -293.135 20.9124 -447.09 50.4327 -212.834 34.1893 -696.095 -135.4 -245.462 PRESSAVG: 39907500 -25.2633 24.1378 -14.9118 24.1378 27.981 9.57234 -14.9118 9.57234 6.71779 GPRESSAVG: 39907500 -25.4846 24.5142 -17.7869 24.7148 28.2928 10.427 -14.5848 8.07041 8.013 TIMING: 39907500 CPU: 11276.5, 0.00927271/step Wall: 11276.5, 0.00927271/step, 25.9958 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39907500 1857.8155 10513.5164 6865.5123 95.4945 -81305.3525 529.2524 0.0000 0.0000 24545.3438 -36898.4174 311.9254 -61443.7612 -36723.1621 309.3981 -273.4051 -250.4771 351414.1632 3.1452 3.6071 PRESSURE: 39908000 167.804 -346.527 62.3349 -346.527 152.005 -106.359 62.3349 -106.359 559.575 GPRESSURE: 39908000 252.732 -325.586 54.5256 -353.492 172.986 -132.779 -123.91 -91.4135 540.293 PRESSAVG: 39908000 -26.0897 2.55938 -52.0147 2.55938 22.7376 -5.78378 -52.0147 -5.78378 -13.7196 GPRESSAVG: 39908000 -25.5706 2.54517 -50.6349 2.42972 23.0418 -5.76698 -50.3333 -6.99433 -13.8896 TIMING: 39908000 CPU: 11281.2, 0.0092721/step Wall: 11281.2, 0.0092721/step, 25.9928 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39908000 1882.3731 10507.2180 6835.7396 89.4244 -80982.7397 539.7785 0.0000 0.0000 24398.3465 -36729.8596 310.0574 -61128.2061 -36563.1145 310.7450 293.1282 322.0035 351413.4798 -5.6906 -5.4728 LDB: ============= START OF LOAD BALANCING ============== 11284.6 LDB: ============== END OF LOAD BALANCING =============== 11284.6 LDB: =============== DONE WITH MIGRATION ================ 11284.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11284.9 LDB: Largest compute 1184 load 0.039921 is 12.2% of average load 0.327437 LDB: Average compute 0.011230 is 3.4% of average load 0.327437 LDB: TIME 11284.9 LOAD: AVG 0.327437 MAX 0.356076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11284.9 LOAD: AVG 0.327437 MAX 0.356076 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11284.9 LOAD: AVG 0.327437 MAX 0.34517 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11285 LDB: =============== DONE WITH MIGRATION ================ 11285 Info: useSync: 1 useProxySync: 0 PRESSURE: 39908500 -89.6362 191.477 67.9291 191.477 76.6083 -289.94 67.9291 -289.94 98.1901 GPRESSURE: 39908500 -57.6228 125.444 154.085 355.286 59.278 -296.206 46.4762 -202.89 121.053 PRESSAVG: 39908500 37.2544 -48.413 4.73497 -48.413 -23.7271 36.5013 4.73497 36.5013 14.5291 GPRESSAVG: 39908500 38.9043 -50.4787 5.68014 -50.0834 -22.4342 34.736 3.79881 37.0189 14.2229 TIMING: 39908500 CPU: 11285.8, 0.00924989/step Wall: 11285.8, 0.00924989/step, 25.9292 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39908500 1925.4944 10464.2732 6784.2604 91.9299 -81271.2742 566.4822 0.0000 0.0000 24476.4511 -36962.3830 311.0499 -61438.8341 -36784.2237 311.4869 28.3874 40.9027 351470.5393 9.3521 10.2310 PRESSURE: 39909000 -50.2573 150.197 247.006 150.197 -6.98402 69.4957 247.006 69.4957 -301.608 GPRESSURE: 39909000 -1.45426 103.641 147.43 339.152 46.4979 62.8934 220.767 70.1154 -396.032 PRESSAVG: 39909000 -30.8577 -30.8667 -33.2653 -30.8667 52.2216 -24.4769 -33.2653 -24.4769 2.55627 GPRESSAVG: 39909000 -30.7539 -30.0406 -33.1098 -32.1162 53.0983 -26.2324 -34.5025 -24.5891 3.73964 TIMING: 39909000 CPU: 11290.4, 0.00924222/step Wall: 11290.4, 0.00924222/step, 25.9065 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39909000 1938.0474 10449.8677 6794.3870 89.2255 -81582.0975 730.1300 0.0000 0.0000 24326.0579 -37254.3820 309.1387 -61580.4400 -37081.7972 310.1510 -119.6166 -116.9961 352149.6248 7.9734 8.6947 PRESSURE: 39909500 -297.647 99.1992 291.746 99.1992 -213.565 50.6891 291.746 50.6891 35.6466 GPRESSURE: 39909500 -231.027 -55.3474 293.057 41.4826 -235.605 183.395 267.273 -1.2507 59.5597 PRESSAVG: 39909500 12.2566 -15.5545 42.3039 -15.5545 -30.5979 -5.04235 42.3039 -5.04235 15.0705 GPRESSAVG: 39909500 12.0282 -16.1346 43.4019 -16.4091 -30.3013 -5.81822 43.3985 -4.67011 15.5821 TIMING: 39909500 CPU: 11295, 0.00918334/step Wall: 11295, 0.00918334/step, 25.7401 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39909500 1947.5174 10470.9597 6805.1416 84.7664 -81231.5486 589.0097 0.0000 0.0000 24399.3640 -36934.7898 310.0703 -61334.1538 -36745.1008 311.0119 -158.5218 -135.6909 353330.7862 -1.0903 -0.8970 LDB: ============= START OF LOAD BALANCING ============== 11299.3 LDB: ============== END OF LOAD BALANCING =============== 11299.3 LDB: =============== DONE WITH MIGRATION ================ 11299.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11299.7 LDB: Largest compute 1536 load 0.040789 is 12.5% of average load 0.326991 LDB: Average compute 0.011199 is 3.4% of average load 0.326991 LDB: TIME 11299.7 LOAD: AVG 0.326991 MAX 0.352159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11299.7 LOAD: AVG 0.326991 MAX 0.352159 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11299.7 LOAD: AVG 0.326991 MAX 0.344547 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11299.7 LDB: =============== DONE WITH MIGRATION ================ 11299.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39910000 WRITING COORDINATES TO RESTART FILE AT STEP 39910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39910000 -343.774 71.4523 148.805 71.4523 -147.784 138.846 148.805 138.846 117.096 GPRESSURE: 39910000 -105.136 -4.51553 349.729 43.9117 -306.735 64.2194 88.9653 147.898 87.8905 PRESSAVG: 39910000 -30.3863 14.8626 27.0659 14.8626 4.53534 -43.6619 27.0659 -43.6619 14.5372 GPRESSAVG: 39910000 -30.9836 14.8056 26.9149 15.9527 2.99097 -44.467 26.8433 -42.6972 14.1637 TIMING: 39910000 CPU: 11299.6, 0.00924641/step Wall: 11299.6, 0.00924641/step, 25.9156 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39910000 1933.8406 10480.6753 6801.0538 91.7947 -81481.4076 696.2526 0.0000 0.0000 24291.3843 -37186.4063 308.6981 -61477.7906 -37015.4105 309.8183 -124.8206 -107.9935 351410.4033 -3.7712 -4.6096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39910000 PRESSURE: 39910500 -71.8217 -256.568 403.837 -256.568 -79.6725 84.5154 403.837 84.5154 -55.5541 GPRESSURE: 39910500 1.32808 -244.172 381.15 -120.896 -89.3569 82.0071 223.164 58.2614 -53.4858 PRESSAVG: 39910500 37.0947 -14.6121 30.2176 -14.6121 -99.1978 13.7209 30.2176 13.7209 -35.5117 GPRESSAVG: 39910500 36.2208 -14.6685 31.7414 -14.0212 -99.3922 14.2774 28.52 13.8081 -34.8007 TIMING: 39910500 CPU: 11304.3, 0.00929023/step Wall: 11304.3, 0.00929023/step, 26.0372 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39910500 1911.7172 10515.6161 6845.0466 94.4023 -81246.9792 667.5460 0.0000 0.0000 24296.2857 -36916.3653 308.7604 -61212.6510 -36743.5843 309.9919 -69.0161 -47.1715 351374.2062 -32.5383 -32.6574 PRESSURE: 39911000 170.922 -349.588 -217.148 -349.588 -97.4529 204.874 -217.148 204.874 583.884 GPRESSURE: 39911000 166.524 -447.03 -162.779 -224.677 -40.1319 165.518 -137.127 219.644 545.072 PRESSAVG: 39911000 22.533 -50.745 11.0797 -50.745 -26.5792 39.4879 11.0797 39.4879 9.86142 GPRESSAVG: 39911000 22.1861 -49.9301 8.87867 -51.3133 -25.9267 38.0707 10.7703 40.8165 9.19098 TIMING: 39911000 CPU: 11308.9, 0.0092942/step Wall: 11308.9, 0.0092942/step, 26.047 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39911000 1877.9428 10454.8930 6855.8308 93.7791 -81348.7785 683.5934 0.0000 0.0000 24494.4690 -36888.2704 311.2789 -61382.7394 -36706.8820 311.1865 219.1175 223.8216 351144.4662 1.9384 1.8168 LDB: ============= START OF LOAD BALANCING ============== 11314.2 LDB: ============== END OF LOAD BALANCING =============== 11314.2 LDB: =============== DONE WITH MIGRATION ================ 11314.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11314.6 LDB: Largest compute 3083 load 0.042486 is 13.0% of average load 0.327446 LDB: Average compute 0.011228 is 3.4% of average load 0.327446 LDB: TIME 11314.6 LOAD: AVG 0.327446 MAX 0.358089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11314.6 LOAD: AVG 0.327446 MAX 0.358089 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11314.6 LOAD: AVG 0.327446 MAX 0.344756 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11314.6 LDB: =============== DONE WITH MIGRATION ================ 11314.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39911500 264.974 -154.636 161.455 -154.636 611.919 -191.525 161.455 -191.525 364.853 GPRESSURE: 39911500 248.093 13.8342 121.686 -73.6559 494.348 32.4902 86.3121 -355.231 539.197 PRESSAVG: 39911500 28.0063 -64.317 -10.7386 -64.317 -10.6062 -33.9189 -10.7386 -33.9189 -19.7437 GPRESSAVG: 39911500 28.8574 -62.8859 -11.1893 -64.7428 -9.9949 -31.0904 -12.0589 -33.9739 -18.5583 TIMING: 39911500 CPU: 11313.7, 0.00945254/step Wall: 11313.7, 0.00945254/step, 26.4894 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39911500 1927.7388 10436.4332 6840.3301 95.5146 -81784.3223 901.6581 0.0000 0.0000 24413.1187 -37169.5289 310.2451 -61582.6475 -36998.1890 310.4690 413.9157 427.2125 349889.3380 -0.7812 0.1014 PRESSURE: 39912000 -37.0784 -238.108 -66.627 -238.108 -240.53 -269.947 -66.627 -269.947 929.094 GPRESSURE: 39912000 113.638 -66.4307 -33.753 -184.445 -130.788 -128.301 -159.549 -198.486 669.52 PRESSAVG: 39912000 19.703 -37.3901 38.8828 -37.3901 -81.4666 -15.997 38.8828 -15.997 23.3492 GPRESSAVG: 39912000 19.8038 -36.2376 40.1178 -39.6102 -80.4089 -16.7105 38.7364 -13.5465 23.0866 TIMING: 39912000 CPU: 11318.3, 0.00921905/step Wall: 11318.3, 0.00921904/step, 25.8338 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39912000 1864.4391 10366.8228 6849.2305 90.2158 -81461.7799 676.3189 0.0000 0.0000 24383.7280 -37231.0248 309.8716 -61614.7528 -37055.6490 309.0294 217.1616 217.4565 350515.3933 -12.8048 -12.5062 PRESSURE: 39912500 868.927 -264.031 416.149 -264.031 12.4631 26.6236 416.149 26.6236 -106.102 GPRESSURE: 39912500 674.126 -290.469 426.403 -88.2019 80.944 99.2705 434.671 65.2424 -14.9357 PRESSAVG: 39912500 -6.51315 -31.9695 25.2776 -31.9695 24.3211 34.955 25.2776 34.955 -23.7824 GPRESSAVG: 39912500 -6.36522 -31.8723 24.7142 -27.9753 24.2937 36.7722 24.9861 35.7174 -22.622 TIMING: 39912500 CPU: 11322.8, 0.00917335/step Wall: 11322.8, 0.00917335/step, 25.7045 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39912500 1841.2315 10356.6628 6891.8201 76.3712 -81069.0026 440.9946 0.0000 0.0000 24305.5714 -37156.3510 308.8784 -61461.9224 -36988.6218 308.8600 258.4293 246.7113 351694.8718 -1.9915 -1.5645 LDB: ============= START OF LOAD BALANCING ============== 11329 LDB: ============== END OF LOAD BALANCING =============== 11329 LDB: =============== DONE WITH MIGRATION ================ 11329 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11329.3 LDB: Largest compute 3366 load 0.039775 is 12.1% of average load 0.327524 LDB: Average compute 0.011220 is 3.4% of average load 0.327524 LDB: TIME 11329.3 LOAD: AVG 0.327524 MAX 0.357039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11329.3 LOAD: AVG 0.327524 MAX 0.357039 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11329.3 LOAD: AVG 0.327524 MAX 0.344519 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11329.3 LDB: =============== DONE WITH MIGRATION ================ 11329.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39913000 140.695 150.192 -239.334 150.192 583.8 39.2772 -239.334 39.2772 167.077 GPRESSURE: 39913000 12.2438 328.167 -310.242 34.026 688.523 4.51924 -286.482 -53.8408 167.73 PRESSAVG: 39913000 -20.5936 -46.7317 -1.08897 -46.7317 -1.19388 63.5021 -1.08897 63.5021 -9.79155 GPRESSAVG: 39913000 -20.8315 -48.1393 0.332394 -46.3634 -2.16748 63.7779 -0.692366 60.5967 -9.44159 TIMING: 39913000 CPU: 11327.4, 0.0091798/step Wall: 11327.4, 0.0091798/step, 25.7213 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39913000 1903.4933 10474.6186 6823.3032 91.6686 -81646.4245 843.8773 0.0000 0.0000 24313.8506 -37195.6130 308.9836 -61509.4635 -37024.3753 308.8063 297.1908 289.4989 351448.6174 -10.5263 -10.8135 PRESSURE: 39913500 -108.068 319.328 56.9451 319.328 34.4098 -237.869 56.9451 -237.869 -58.4108 GPRESSURE: 39913500 -167.311 395.142 -68.209 74.6035 210.806 -150.875 135.506 -163.615 -94.6942 PRESSAVG: 39913500 16.1525 -25.0578 6.49255 -25.0578 -21.7187 10.1534 6.49255 10.1534 -12.1411 GPRESSAVG: 39913500 16.4905 -23.9051 4.68216 -27.1846 -22.5325 10.2608 9.44353 10.0134 -11.1079 TIMING: 39913500 CPU: 11332.1, 0.0092654/step Wall: 11332.1, 0.0092654/step, 25.9598 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39913500 1881.4773 10427.0206 6871.8233 77.0320 -81279.2189 603.3129 0.0000 0.0000 24245.5971 -37172.9557 308.1162 -61418.5528 -36991.6777 309.6479 -44.0229 -17.0663 351232.1727 -5.9024 -5.7166 PRESSURE: 39914000 0.103318 58.7561 -361.187 58.7561 -228.033 -52.9228 -361.187 -52.9228 -618.171 GPRESSURE: 39914000 4.7281 -42.353 -240.03 102.938 -220.295 173.061 -255.201 -35.8981 -604.627 PRESSAVG: 39914000 -40.2388 -10.495 -45.9301 -10.495 2.78496 37.9932 -45.9301 37.9932 -12.8899 GPRESSAVG: 39914000 -40.8853 -10.7425 -45.9962 -11.5465 3.38211 38.3096 -47.5452 38.4393 -12.8086 TIMING: 39914000 CPU: 11336.7, 0.00930623/step Wall: 11336.7, 0.00930623/step, 26.0729 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39914000 1885.4790 10356.0711 6820.7681 98.5593 -81460.8919 696.3921 0.0000 0.0000 24489.9480 -37113.6743 311.2214 -61603.6223 -36944.3986 309.1835 -282.0333 -273.3978 350874.4454 -16.7812 -16.7706 PRESSURE: 39914500 84.7014 279.509 -178.271 279.509 -350.163 227.443 -178.271 227.443 321.27 GPRESSURE: 39914500 118.909 499.053 -104.391 146.86 -309.971 193.715 -249.603 93.1595 355.405 PRESSAVG: 39914500 -20.0992 23.4441 51.6151 23.4441 7.61969 44.8541 51.6151 44.8541 -4.51608 GPRESSAVG: 39914500 -19.2075 23.4234 55.0126 25.0192 7.96463 44.2801 50.7872 45.2924 -3.05343 TIMING: 39914500 CPU: 11341.4, 0.0092719/step Wall: 11341.4, 0.0092719/step, 25.9755 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39914500 1892.5331 10486.8025 6837.4855 86.1533 -81489.1572 656.9893 0.0000 0.0000 24351.7947 -37177.3989 309.4658 -61529.1935 -37006.7991 309.9928 18.6028 54.7810 350659.9534 -5.6652 -4.7654 LDB: ============= START OF LOAD BALANCING ============== 11343.8 LDB: ============== END OF LOAD BALANCING =============== 11343.8 LDB: =============== DONE WITH MIGRATION ================ 11343.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11344.2 LDB: Largest compute 1118 load 0.042479 is 12.9% of average load 0.328123 LDB: Average compute 0.011251 is 3.4% of average load 0.328123 LDB: TIME 11344.2 LOAD: AVG 0.328123 MAX 0.355938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11344.2 LOAD: AVG 0.328123 MAX 0.355938 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11344.2 LOAD: AVG 0.328123 MAX 0.345487 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11344.2 LDB: =============== DONE WITH MIGRATION ================ 11344.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39915000 WRITING COORDINATES TO RESTART FILE AT STEP 39915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39915000 123.448 -207.766 -264.005 -207.766 545.247 -3.77941 -264.005 -3.77941 699.407 GPRESSURE: 39915000 263.772 -265.219 -189.765 -220.286 416.36 35.9347 -242.861 -33.5749 763.534 PRESSAVG: 39915000 36.4597 -21.9864 -1.02382 -21.9864 -3.83505 -16.0036 -1.02382 -16.0036 9.0833 GPRESSAVG: 39915000 34.3083 -20.9955 -3.5898 -23.6056 -3.74169 -14.6714 0.903478 -18.5561 10.3381 TIMING: 39915000 CPU: 11346, 0.00927115/step Wall: 11346, 0.00927115/step, 25.9721 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39915000 1889.5455 10496.6407 6849.7128 82.9351 -81731.0666 848.3293 0.0000 0.0000 24531.0071 -37032.8962 311.7432 -61563.9033 -36852.1412 310.7006 456.0340 481.2220 349780.0556 13.9026 13.6349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39915000 PRESSURE: 39915500 436.277 161.702 -5.21857 161.702 -396.276 487.013 -5.21857 487.013 -18.261 GPRESSURE: 39915500 339.554 175.187 -73.9385 162.102 -240.306 411.516 -184.04 370.413 -47.0665 PRESSAVG: 39915500 -1.84675 -49.9177 -52.2336 -49.9177 34.3669 57.7525 -52.2336 57.7525 -12.9981 GPRESSAVG: 39915500 -2.5646 -50.7374 -54.7289 -47.9217 33.6171 57.4536 -53.9596 58.264 -13.3474 TIMING: 39915500 CPU: 11350.6, 0.00928592/step Wall: 11350.6, 0.00928592/step, 26.0122 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39915500 1850.5613 10468.2568 6818.0858 86.2843 -81460.9348 693.5124 0.0000 0.0000 24540.0678 -37004.1665 311.8584 -61544.2344 -36829.7017 310.3633 7.2468 17.3939 351249.5323 6.5074 5.9017 PRESSURE: 39916000 -109.005 69.3635 -243.613 69.3635 -106.2 -154.948 -243.613 -154.948 171.209 GPRESSURE: 39916000 -147.907 -93.168 -338.956 176.834 -27.2326 -90.5652 -156.114 -200.757 215.756 PRESSAVG: 39916000 33.9135 12.1756 -21.8416 12.1756 16.4158 58.1299 -21.8416 58.1299 13.3147 GPRESSAVG: 39916000 32.7125 13.4454 -20.3402 10.3549 16.365 59.6097 -22.1374 59.4811 14.116 TIMING: 39916000 CPU: 11355.3, 0.00925176/step Wall: 11355.3, 0.00925177/step, 25.9152 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39916000 1916.8404 10475.4959 6801.5864 88.7181 -81424.2770 548.0690 0.0000 0.0000 24540.3402 -37053.2269 311.8618 -61593.5671 -36878.1575 310.3871 -14.6652 13.5388 350698.3294 21.2147 21.0645 LDB: ============= START OF LOAD BALANCING ============== 11358.7 LDB: ============== END OF LOAD BALANCING =============== 11358.7 LDB: =============== DONE WITH MIGRATION ================ 11358.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11359 LDB: Largest compute 166 load 0.041077 is 12.5% of average load 0.328241 LDB: Average compute 0.011241 is 3.4% of average load 0.328241 LDB: TIME 11359 LOAD: AVG 0.328241 MAX 0.361663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11359 LOAD: AVG 0.328241 MAX 0.361663 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11359 LOAD: AVG 0.328241 MAX 0.346062 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11359 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11359 PRESSURE: 39916500 -188.259 14.2621 -68.9517 14.2621 375.606 -236.079 -68.9517 -236.079 -76.0259 GPRESSURE: 39916500 -139.243 43.7453 -4.58413 -25.368 457.251 -141.418 -38.419 34.9939 -110.498 PRESSAVG: 39916500 -29.038 -28.33 4.14177 -28.33 20.5536 55.6747 4.14177 55.6747 18.2226 GPRESSAVG: 39916500 -28.1865 -28.0812 4.83249 -26.3478 19.9783 55.357 1.89628 56.4657 18.7105 TIMING: 39916500 CPU: 11359.9, 0.00925635/step Wall: 11359.9, 0.00925635/step, 25.9268 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39916500 1924.3513 10476.1639 6880.2590 80.2382 -81433.9275 548.9251 0.0000 0.0000 24586.6646 -36937.3254 312.4505 -61523.9900 -36754.0938 311.4725 37.1068 69.1698 349108.9212 3.2461 3.5008 PRESSURE: 39917000 248.483 -400.853 84.5125 -400.853 -758.408 -311.969 84.5125 -311.969 534.87 GPRESSURE: 39917000 191.385 -416.705 153.203 -556.262 -447.109 -365.042 81.6632 -165.202 309.951 PRESSAVG: 39917000 -19.3992 -41.6553 -30.9315 -41.6553 28.2865 50.218 -30.9315 50.218 0.970314 GPRESSAVG: 39917000 -19.0158 -39.5562 -29.8999 -42.235 30.9838 50.8221 -29.701 50.8905 -0.340061 TIMING: 39917000 CPU: 11364.5, 0.00922438/step Wall: 11364.5, 0.00922438/step, 25.8359 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39917000 1920.5590 10589.9987 6867.9066 87.8527 -81411.9440 588.9315 0.0000 0.0000 24340.2101 -37016.4854 309.3186 -61356.6955 -36842.6288 310.7743 8.3147 18.0760 350360.1686 3.2859 3.8760 PRESSURE: 39917500 329.559 120.064 -113.401 120.064 -303.483 112.233 -113.401 112.233 91.0465 GPRESSURE: 39917500 241.517 71.3255 -55.907 339.839 -205.469 175.795 -53.6644 187.952 96.5739 PRESSAVG: 39917500 65.3765 1.95131 -11.5958 1.95131 -28.9591 -15.9897 -11.5958 -15.9897 7.90535 GPRESSAVG: 39917500 64.5095 0.383654 -14.9989 2.2934 -30.1715 -17.225 -10.2711 -15.3937 8.3384 TIMING: 39917500 CPU: 11369.1, 0.00922146/step Wall: 11369.1, 0.00922146/step, 25.8265 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39917500 1944.2645 10440.3846 6852.1982 84.8109 -81715.3852 658.0102 0.0000 0.0000 24378.3920 -37357.3248 309.8038 -61735.7168 -37180.2596 309.7561 39.0407 44.2072 348678.8220 14.7743 14.2255 LDB: ============= START OF LOAD BALANCING ============== 11373.4 LDB: ============== END OF LOAD BALANCING =============== 11373.4 LDB: =============== DONE WITH MIGRATION ================ 11373.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11373.8 LDB: Largest compute 166 load 0.043684 is 13.3% of average load 0.329228 LDB: Average compute 0.011260 is 3.4% of average load 0.329228 LDB: TIME 11373.8 LOAD: AVG 0.329228 MAX 0.35937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11373.8 LOAD: AVG 0.329228 MAX 0.35937 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11373.8 LOAD: AVG 0.329228 MAX 0.346829 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11373.8 LDB: =============== DONE WITH MIGRATION ================ 11373.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39918000 -150.08 -158.199 60.9347 -158.199 557.529 83.4455 60.9347 83.4455 -62.7907 GPRESSURE: 39918000 -111.401 -58.7642 29.1959 58.0821 535.995 150.535 -2.18649 124.889 -71.9228 PRESSAVG: 39918000 -32.3561 -16.6324 -11.6069 -16.6324 17.621 3.89467 -11.6069 3.89467 14.5838 GPRESSAVG: 39918000 -30.445 -16.5716 -11.2478 -18.1126 16.9951 3.47999 -12.4994 1.83776 14.236 TIMING: 39918000 CPU: 11373.7, 0.00926556/step Wall: 11373.7, 0.00926556/step, 25.9487 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39918000 1928.8820 10394.4402 6876.8735 87.4552 -81626.4313 543.2107 0.0000 0.0000 24493.7568 -37301.8129 311.2698 -61795.5696 -37125.4212 309.4361 114.8864 117.5572 349305.5741 -0.0504 0.2620 PRESSURE: 39918500 431.853 73.2786 232.212 73.2786 -73.5663 -261.835 232.212 -261.835 -390.932 GPRESSURE: 39918500 346.345 -26.9 151.493 148.507 -69.9734 -280.198 287.114 -60.2227 -319.417 PRESSAVG: 39918500 18.7401 27.4989 -43.2978 27.4989 67.7146 -56.109 -43.2978 -56.109 29.7801 GPRESSAVG: 39918500 16.328 26.8522 -45.6605 29.4518 68.4133 -56.4015 -42.128 -55.7393 31.0641 TIMING: 39918500 CPU: 11378.4, 0.0092086/step Wall: 11378.4, 0.0092086/step, 25.7879 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39918500 1881.1775 10534.0891 6917.2718 81.2623 -81635.8543 588.9188 0.0000 0.0000 24497.0708 -37136.0640 311.3120 -61633.1348 -36959.1357 309.7349 -10.8816 -14.3484 349654.8094 38.7449 38.6018 PRESSURE: 39919000 91.1816 -221.671 4.13541 -221.671 172.933 -21.8115 4.13541 -21.8115 550.153 GPRESSURE: 39919000 288.524 -208.447 18.9379 -75.9073 19.2785 49.2092 -133.572 2.30427 503.772 PRESSAVG: 39919000 -39.7306 -69.394 -31.4432 -69.394 -10.6227 4.96527 -31.4432 4.96527 22.7643 GPRESSAVG: 39919000 -39.672 -69.0755 -31.5355 -68.9159 -12.1789 4.85071 -31.4104 3.90547 22.4471 TIMING: 39919000 CPU: 11383, 0.00925132/step Wall: 11383, 0.00925132/step, 25.9063 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39919000 1883.1645 10566.4926 6877.3069 92.3641 -81465.3927 639.7430 0.0000 0.0000 24543.2996 -36863.0220 311.8994 -61406.3216 -36683.4890 311.4051 271.4226 270.5251 350946.2995 -9.1963 -9.8013 LDB: ============= START OF LOAD BALANCING ============== 11388.2 LDB: ============== END OF LOAD BALANCING =============== 11388.2 LDB: =============== DONE WITH MIGRATION ================ 11388.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11388.6 LDB: Largest compute 3369 load 0.041810 is 12.7% of average load 0.329025 LDB: Average compute 0.011260 is 3.4% of average load 0.329025 LDB: TIME 11388.6 LOAD: AVG 0.329025 MAX 0.355105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11388.6 LOAD: AVG 0.329025 MAX 0.355105 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11388.6 LOAD: AVG 0.329025 MAX 0.346843 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11388.6 LDB: =============== DONE WITH MIGRATION ================ 11388.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39919500 -239.51 10.3401 188.011 10.3401 64.1732 293.848 188.011 293.848 434.623 GPRESSURE: 39919500 -234.173 126.872 194.439 122.478 37.5814 176.804 99.0258 275.848 469.92 PRESSAVG: 39919500 35.0692 -41.0088 -13.9842 -41.0088 -17.4525 -64.5427 -13.9842 -64.5427 9.13843 GPRESSAVG: 39919500 34.1071 -39.3763 -15.2431 -40.1587 -18.8121 -64.6831 -15.1833 -63.3537 8.72512 TIMING: 39919500 CPU: 11387.6, 0.0092594/step Wall: 11387.6, 0.0092594/step, 25.9276 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39919500 1880.4916 10525.5557 6878.5924 87.8260 -81148.6411 460.0569 0.0000 0.0000 24460.5615 -36855.5571 310.8480 -61316.1186 -36671.1383 311.4254 86.4288 91.1092 350355.8911 8.9184 8.0067 WRITING COORDINATES TO DCD FILE AT STEP 39920000 WRITING COORDINATES TO RESTART FILE AT STEP 39920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39920000 -602.81 121.64 52.5051 121.64 -293.233 -144.923 52.5051 -144.923 -267.833 GPRESSURE: 39920000 -433.127 -23.9267 31.2875 101.279 -268.913 -105.663 4.49837 -185.921 -397.042 PRESSAVG: 39920000 -26.4904 -48.5859 62.6776 -48.5859 7.72811 -40.3431 62.6776 -40.3431 15.278 GPRESSAVG: 39920000 -27.081 -49.3501 62.2877 -48.5 8.25832 -41.6211 60.5656 -39.5175 14.6146 TIMING: 39920000 CPU: 11392.2, 0.00925932/step Wall: 11392.2, 0.00925932/step, 25.9261 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39920000 1948.3880 10449.3799 6858.5882 93.8433 -81773.5770 582.6478 0.0000 0.0000 24553.4192 -37287.3106 312.0280 -61840.7299 -37109.4123 310.9845 -387.9588 -366.3607 350212.1875 -1.1614 -1.4027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39920000 PRESSURE: 39920500 184.972 142.014 -53.9743 142.014 -60.9928 -175.885 -53.9743 -175.885 -95.2135 GPRESSURE: 39920500 89.7773 218.429 5.7669 150.144 48.5923 -70.6867 180.941 -412.906 -57.9051 PRESSAVG: 39920500 4.76977 -42.59 30.74 -42.59 -22.6375 -54.3993 30.74 -54.3993 -9.24671 GPRESSAVG: 39920500 5.55904 -43.0078 31.5901 -41.543 -23.2773 -54.8936 32.287 -55.5894 -9.72251 TIMING: 39920500 CPU: 11396.8, 0.00922286/step Wall: 11396.8, 0.00922286/step, 25.8227 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39920500 1893.1771 10525.3851 6892.7663 90.9374 -81456.1687 540.6628 0.0000 0.0000 24229.2229 -37284.0171 307.9081 -61513.2400 -37118.0387 309.5370 9.5885 26.8215 350181.1453 -9.0382 -9.1469 LDB: ============= START OF LOAD BALANCING ============== 11403 LDB: ============== END OF LOAD BALANCING =============== 11403 LDB: =============== DONE WITH MIGRATION ================ 11403 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11403.4 LDB: Largest compute 1184 load 0.043053 is 13.1% of average load 0.329904 LDB: Average compute 0.011314 is 3.4% of average load 0.329904 LDB: TIME 11403.4 LOAD: AVG 0.329904 MAX 0.362083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11403.4 LOAD: AVG 0.329904 MAX 0.362083 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11403.4 LOAD: AVG 0.329904 MAX 0.34764 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11403.4 LDB: =============== DONE WITH MIGRATION ================ 11403.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39921000 31.5435 128.615 333.295 128.615 434.25 60.9968 333.295 60.9968 154.349 GPRESSURE: 39921000 131.347 83.6581 314.422 91.2552 254.924 127.579 205.802 -265.524 254.085 PRESSAVG: 39921000 16.7845 -41.5303 49.2944 -41.5303 1.7341 43.6747 49.2944 43.6747 2.64307 GPRESSAVG: 39921000 18.3131 -40.4293 49.6775 -40.4776 1.80572 42.7037 49.6697 43.5668 2.71492 TIMING: 39921000 CPU: 11401.5, 0.00930187/step Wall: 11401.5, 0.00930187/step, 26.0426 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39921000 1885.3053 10428.4204 6877.3261 85.9006 -81623.9443 829.5617 0.0000 0.0000 24405.0301 -37112.4001 310.1423 -61517.4301 -36929.4856 309.2374 206.7140 213.4519 348767.1685 7.0539 7.6113 PRESSURE: 39921500 -430.283 35.7576 -197.028 35.7576 176.532 474.949 -197.028 474.949 -174.357 GPRESSURE: 39921500 -424.473 -63.1228 -150.847 16.7202 316.402 331.901 -176.057 478.817 -204.338 PRESSAVG: 39921500 55.2584 26.2127 2.87724 26.2127 -14.3274 33.3444 2.87724 33.3444 -32.8119 GPRESSAVG: 39921500 54.8318 26.1426 3.38009 25.9672 -13.3858 33.503 3.68412 33.5041 -32.0382 TIMING: 39921500 CPU: 11406.1, 0.0092798/step Wall: 11406.1, 0.0092798/step, 25.9796 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39921500 1906.5660 10466.9905 6908.5701 94.0364 -81449.5052 559.8104 0.0000 0.0000 24239.1547 -37274.3771 308.0343 -61513.5318 -37097.9785 309.8393 -142.7027 -104.1362 350134.5116 2.7064 3.1359 PRESSURE: 39922000 -288.014 212.204 3.92457 212.204 194.203 175.332 3.92457 175.332 -385.024 GPRESSURE: 39922000 -339.357 243.952 -114.272 209.31 269.999 194.899 -17.5194 107.982 -317.58 PRESSAVG: 39922000 -77.0323 -11.361 -6.17504 -11.361 79.4178 69.4404 -6.17504 69.4404 7.38114 GPRESSAVG: 39922000 -76.3197 -11.7121 -6.78061 -10.2589 78.5073 70.6514 -4.86453 68.6783 6.47313 TIMING: 39922000 CPU: 11410.8, 0.00922901/step Wall: 11410.8, 0.00922901/step, 25.8361 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39922000 1908.7613 10226.4434 6830.5200 80.9343 -81476.0933 627.3705 0.0000 0.0000 24454.3376 -37347.7262 310.7689 -61802.0637 -37167.8611 308.8368 -159.6114 -128.9791 349509.4708 3.2555 2.8869 PRESSURE: 39922500 -89.8473 -36.431 -210.805 -36.431 -767.388 -437.652 -210.805 -437.652 -465.742 GPRESSURE: 39922500 -71.3009 176.346 -361.686 -68.6971 -743.662 -384.923 -247.61 -284.744 -458.602 PRESSAVG: 39922500 -23.0738 8.39108 4.39129 8.39108 -6.91697 -2.79251 4.39129 -2.79251 -6.8434 GPRESSAVG: 39922500 -22.0984 9.20268 3.22081 7.79035 -6.09577 -5.86034 5.9156 -0.296914 -7.61711 TIMING: 39922500 CPU: 11415.4, 0.00922019/step Wall: 11415.4, 0.00922019/step, 25.8101 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39922500 1916.3086 10613.9078 6920.9215 92.0900 -81151.0601 420.0938 0.0000 0.0000 24192.9595 -36994.7789 307.4473 -61187.7384 -36824.2946 309.7486 -440.9923 -424.5216 350021.5994 -12.2780 -11.9371 LDB: ============= START OF LOAD BALANCING ============== 11417.8 LDB: ============== END OF LOAD BALANCING =============== 11417.8 LDB: =============== DONE WITH MIGRATION ================ 11417.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11418.2 LDB: Largest compute 3381 load 0.042153 is 12.8% of average load 0.329283 LDB: Average compute 0.011299 is 3.4% of average load 0.329283 LDB: TIME 11418.2 LOAD: AVG 0.329283 MAX 0.360519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11418.2 LOAD: AVG 0.329283 MAX 0.360519 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11418.2 LOAD: AVG 0.329283 MAX 0.347135 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11418.2 LDB: =============== DONE WITH MIGRATION ================ 11418.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39923000 -259.698 83.1713 -243.593 83.1713 -54.9429 63.617 -243.593 63.617 -257.973 GPRESSURE: 39923000 -162.384 135.498 -144.471 42.2439 -231.703 105.021 -190.785 -112.461 -164.017 PRESSAVG: 39923000 -12.7772 -20.8116 25.4217 -20.8116 30.2346 -35.4815 25.4217 -35.4815 -18.008 GPRESSAVG: 39923000 -13.7662 -21.1929 27.1734 -22.6505 32.655 -34.1634 24.9161 -35.9413 -17.731 TIMING: 39923000 CPU: 11420, 0.0093389/step Wall: 11420, 0.0093389/step, 26.1411 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39923000 1939.2125 10465.7427 6845.1939 91.9123 -81302.9396 491.7260 0.0000 0.0000 24467.3970 -37001.7551 310.9349 -61469.1521 -36833.7972 309.3364 -190.8715 -186.0344 350384.4536 -0.1835 0.3859 PRESSURE: 39923500 -189.796 -160.479 174.465 -160.479 -178.221 135.433 174.465 135.433 -255.235 GPRESSURE: 39923500 -173.978 -183.009 145.287 -219.901 -102.379 114.72 301.986 -15.3763 -254.695 PRESSAVG: 39923500 22.6349 -14.571 38.4518 -14.571 -68.4027 -37.1615 38.4518 -37.1615 -2.30009 GPRESSAVG: 39923500 23.5064 -14.6652 36.0567 -12.5195 -69.2621 -37.2346 39.323 -38.0852 -2.20277 TIMING: 39923500 CPU: 11424.7, 0.00927883/step Wall: 11424.7, 0.00927883/step, 25.9717 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39923500 1937.7440 10398.3205 6894.9226 87.9742 -81305.7582 546.7070 0.0000 0.0000 24540.9696 -36899.1203 311.8698 -61440.0899 -36710.7171 310.5159 -207.7507 -177.0175 350865.8956 -16.0226 -15.9862 PRESSURE: 39924000 296.226 -279.963 173.778 -279.963 407.419 -276.482 173.778 -276.482 276.648 GPRESSURE: 39924000 209.168 -193.588 271.913 -231.549 415.926 -207.089 228.573 -259.334 353.291 PRESSAVG: 39924000 -40.398 -43.6838 15.1345 -43.6838 42.8382 -51.364 15.1345 -51.364 -8.03708 GPRESSAVG: 39924000 -42.9674 -43.5461 15.8273 -43.2528 43.7362 -50.4122 15.1267 -51.1621 -7.63399 TIMING: 39924000 CPU: 11429.3, 0.00929563/step Wall: 11429.3, 0.00929563/step, 26.0174 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39924000 1876.2692 10465.2640 6865.1637 86.9281 -81372.9723 621.9409 0.0000 0.0000 24335.5653 -37121.8412 309.2595 -61457.4064 -36941.3197 310.1656 326.7645 326.1282 350337.5213 -1.8657 -2.2884 LDB: ============= START OF LOAD BALANCING ============== 11432.7 LDB: ============== END OF LOAD BALANCING =============== 11432.7 LDB: =============== DONE WITH MIGRATION ================ 11432.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11433.1 LDB: Largest compute 832 load 0.040904 is 12.4% of average load 0.328955 LDB: Average compute 0.011272 is 3.4% of average load 0.328955 LDB: TIME 11433.1 LOAD: AVG 0.328955 MAX 0.359526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11433.1 LOAD: AVG 0.328955 MAX 0.359526 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11433.1 LOAD: AVG 0.328955 MAX 0.346823 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11433.1 LDB: =============== DONE WITH MIGRATION ================ 11433.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39924500 264.001 131.785 458.21 131.785 -261.916 80.0778 458.21 80.0778 -674.154 GPRESSURE: 39924500 256.023 126.174 478.604 152.137 -257.304 242.424 407.355 -21.0099 -544.85 PRESSAVG: 39924500 -12.2087 -75.3181 38.1723 -75.3181 28.7811 -34.9504 38.1723 -34.9504 -5.57807 GPRESSAVG: 39924500 -10.4018 -75.8795 36.3687 -77.6345 26.9959 -36.8677 37.4359 -36.9293 -4.65044 TIMING: 39924500 CPU: 11434, 0.00930429/step Wall: 11434, 0.00930429/step, 26.0404 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39924500 1930.0913 10454.3008 6907.0438 83.4629 -81404.1805 649.7546 0.0000 0.0000 24357.1595 -37022.3676 309.5340 -61379.5272 -36847.9409 311.2762 -224.0230 -182.0437 349816.3573 3.6648 3.9812 WRITING COORDINATES TO DCD FILE AT STEP 39925000 WRITING COORDINATES TO RESTART FILE AT STEP 39925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39925000 226.025 25.2786 385.67 25.2786 372.221 -267.022 385.67 -267.022 329.763 GPRESSURE: 39925000 303.313 -280.734 487.882 139.335 481.513 -205.945 481.846 -310.598 266.507 PRESSAVG: 39925000 15.7648 -39.4622 66.6327 -39.4622 -28.8949 46.7042 66.6327 46.7042 7.77324 GPRESSAVG: 39925000 16.3868 -42.4178 66.7084 -39.0714 -28.6444 46.6402 68.0806 45.1479 7.7793 TIMING: 39925000 CPU: 11438.6, 0.0092877/step Wall: 11438.6, 0.0092877/step, 25.9927 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39925000 1936.1843 10385.9487 6867.1699 93.3365 -81553.0948 776.9995 0.0000 0.0000 24331.7475 -37161.7085 309.2110 -61493.4560 -36989.8514 309.9677 309.3362 350.4443 350528.3873 -1.7856 -1.4928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39925000 PRESSURE: 39925500 229.341 212.721 -44.4739 212.721 -182.576 14.7681 -44.4739 14.7681 52.6468 GPRESSURE: 39925500 49.7209 115.608 -74.7595 68.691 -66.6052 -22.3293 79.3817 -49.8897 145.699 PRESSAVG: 39925500 -13.474 -62.4931 73.867 -62.4931 -45.4605 -58.3566 73.867 -58.3566 16.1772 GPRESSAVG: 39925500 -13.5439 -61.4899 74.0813 -62.0025 -45.4748 -57.8719 74.0592 -58.9504 15.894 TIMING: 39925500 CPU: 11443.3, 0.0093524/step Wall: 11443.3, 0.0093524/step, 26.1724 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39925500 1912.3754 10412.5165 6960.2465 109.3270 -81173.9484 392.5655 0.0000 0.0000 24327.2387 -37059.6788 309.1537 -61386.9175 -36885.8863 310.0097 33.1374 42.9381 350068.4943 -14.2524 -14.3749 LDB: ============= START OF LOAD BALANCING ============== 11447.6 LDB: ============== END OF LOAD BALANCING =============== 11447.6 LDB: =============== DONE WITH MIGRATION ================ 11447.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11448 LDB: Largest compute 3020 load 0.039452 is 12.0% of average load 0.328618 LDB: Average compute 0.011273 is 3.4% of average load 0.328618 LDB: TIME 11448 LOAD: AVG 0.328618 MAX 0.355556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11448 LOAD: AVG 0.328618 MAX 0.355556 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11448 LOAD: AVG 0.328618 MAX 0.346408 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11448 LDB: =============== DONE WITH MIGRATION ================ 11448 Info: useSync: 1 useProxySync: 0 PRESSURE: 39926000 -128.597 156.224 214.768 156.224 -34.2885 234.488 214.768 234.488 -111.508 GPRESSURE: 39926000 -179.382 19.2906 144.822 248.037 20.1292 245.979 324.599 273.743 -80.229 PRESSAVG: 39926000 31.4694 11.6774 46.9849 11.6774 -18.4958 8.84321 46.9849 8.84321 37.5502 GPRESSAVG: 39926000 31.1503 11.8761 47.7357 11.8504 -19.548 10.7284 48.073 8.92834 36.8282 TIMING: 39926000 CPU: 11447.9, 0.00929181/step Wall: 11447.9, 0.00929181/step, 26.0016 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39926000 1908.6680 10417.4958 6865.9855 84.9073 -81483.6201 680.7971 0.0000 0.0000 24293.9443 -37231.8222 308.7306 -61525.7664 -37059.2526 310.2632 -91.4646 -79.8274 348305.7061 16.8413 16.1435 PRESSURE: 39926500 -214.821 111.565 283.445 111.565 -188.231 74.5617 283.445 74.5617 -67.0203 GPRESSURE: 39926500 -310.658 105.336 384.982 33.6514 -258.007 138.853 85.1524 -19.6461 170.399 PRESSAVG: 39926500 -24.4665 -8.67981 16.9518 -8.67981 30.089 -12.8176 16.9518 -12.8176 10.4595 GPRESSAVG: 39926500 -25.2963 -10.0806 15.3578 -8.51873 28.2282 -13.7002 15.272 -12.4263 10.9075 TIMING: 39926500 CPU: 11452.6, 0.00928527/step Wall: 11452.6, 0.00928527/step, 25.982 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39926500 1924.3453 10394.9044 6897.1150 91.7987 -81500.8689 452.0117 0.0000 0.0000 24395.1332 -37345.5605 310.0165 -61740.6937 -37149.8478 308.8596 -156.6907 -132.7552 349358.8592 5.3607 4.6131 PRESSURE: 39927000 -461.656 104.713 392.449 104.713 -328.23 -145.511 392.449 -145.511 287.067 GPRESSURE: 39927000 -302.993 103.141 284.904 114.638 -385.757 -62.7838 266.53 -124.087 239.633 PRESSAVG: 39927000 2.10308 2.19272 38.0868 2.19272 12.8194 2.56491 38.0868 2.56491 11.4004 GPRESSAVG: 39927000 3.80658 1.90605 41.51 2.87181 13.2118 3.2798 37.0566 2.49151 9.34225 TIMING: 39927000 CPU: 11457.2, 0.00927787/step Wall: 11457.2, 0.00927787/step, 25.96 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39927000 1886.4335 10395.6555 6872.9614 96.5265 -81586.9839 724.4329 0.0000 0.0000 24358.7472 -37252.2270 309.5541 -61610.9741 -37080.0171 309.7906 -167.6062 -149.7055 350006.0849 8.7743 8.7869 LDB: ============= START OF LOAD BALANCING ============== 11462.5 LDB: ============== END OF LOAD BALANCING =============== 11462.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11462.5 LDB: ============= START OF LOAD BALANCING ============== 11462.9 LDB: Largest compute 3020 load 0.041710 is 12.7% of average load 0.327536 LDB: Average compute 0.011231 is 3.4% of average load 0.327536 LDB: TIME 11462.9 LOAD: AVG 0.327536 MAX 0.358215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11462.9 LOAD: AVG 0.327536 MAX 0.358215 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11462.9 LOAD: AVG 0.327536 MAX 0.34522 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11462.9 LDB: =============== DONE WITH MIGRATION ================ 11462.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39927500 -552.005 -25.4357 92.7286 -25.4357 67.377 78.2125 92.7286 78.2125 -323.882 GPRESSURE: 39927500 -345.855 -76.0452 -135.365 19.3031 -97.8775 -109.981 155.601 113.936 -321.925 PRESSAVG: 39927500 -18.3931 17.5636 -1.46576 17.5636 17.8615 -18.2847 -1.46576 -18.2847 16.1322 GPRESSAVG: 39927500 -19.9407 15.4443 -2.22806 17.6368 17.6863 -18.4336 1.46457 -18.6035 16.1699 TIMING: 39927500 CPU: 11461.9, 0.00934563/step Wall: 11461.9, 0.00934563/step, 26.1483 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39927500 1893.4899 10461.8114 6873.8175 95.5611 -81172.0168 440.4026 0.0000 0.0000 24261.0420 -37145.8924 308.3125 -61406.9344 -36978.9912 309.0081 -269.5033 -255.2193 352165.1033 5.2002 4.6385 PRESSURE: 39928000 -10.7118 319.967 156.389 319.967 192.754 -291.979 156.389 -291.979 688.538 GPRESSURE: 39928000 127.845 113.521 138.203 324.068 301.77 -269.198 187.049 -335.449 500.694 PRESSAVG: 39928000 49.319 27.3632 7.24814 27.3632 -49.4582 -72.6184 7.24814 -72.6184 -34.4476 GPRESSAVG: 39928000 49.6489 25.5939 6.21348 26.5032 -49.6081 -72.2315 5.6261 -73.9458 -34.6255 TIMING: 39928000 CPU: 11466.5, 0.00922237/step Wall: 11466.5, 0.00922237/step, 25.8022 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39928000 1841.8824 10399.9468 6909.5223 99.1338 -81233.7568 433.8357 0.0000 0.0000 24498.9425 -37050.4933 311.3357 -61549.4358 -36861.5470 309.7467 290.1931 310.1030 351095.9897 -11.5289 -11.5282 PRESSURE: 39928500 -320.687 33.7439 157.864 33.7439 223.421 173.558 157.864 173.558 -422.798 GPRESSURE: 39928500 -196.741 -12.6228 263.526 92.9618 130.411 319.42 12.1535 135.198 -402.727 PRESSAVG: 39928500 53.1855 37.6362 93.9263 37.6362 -34.8413 6.00027 93.9263 6.00027 14.7894 GPRESSAVG: 39928500 52.1021 38.2923 95.3161 37.2672 -36.3897 7.68767 93.1062 5.00504 16.0379 TIMING: 39928500 CPU: 11471.2, 0.00929446/step Wall: 11471.2, 0.00929446/step, 26.0026 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39928500 1881.9247 10347.0455 6901.1773 87.4455 -81440.5663 447.7659 0.0000 0.0000 24439.2489 -37335.9585 310.5772 -61775.2074 -37159.6390 310.1723 -173.3546 -156.3524 350582.7481 11.0445 10.5834 LDB: ============= START OF LOAD BALANCING ============== 11477.3 LDB: ============== END OF LOAD BALANCING =============== 11477.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11477.3 LDB: ============= START OF LOAD BALANCING ============== 11477.7 LDB: Largest compute 1184 load 0.042678 is 12.9% of average load 0.329729 LDB: Average compute 0.011271 is 3.4% of average load 0.329729 LDB: TIME 11477.7 LOAD: AVG 0.329729 MAX 0.360002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11477.7 LOAD: AVG 0.329729 MAX 0.360002 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11477.7 LOAD: AVG 0.329729 MAX 0.347475 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11477.7 LDB: =============== DONE WITH MIGRATION ================ 11477.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39929000 -250.5 281.718 170.745 281.718 733.467 429.026 170.745 429.026 -461.458 GPRESSURE: 39929000 -122.735 428.072 335.93 289.168 652.982 438.455 159.874 255.663 -411.161 PRESSAVG: 39929000 14.2992 11.6101 -27.8714 11.6101 -9.25362 -33.1061 -27.8714 -33.1061 15.3981 GPRESSAVG: 39929000 13.7254 12.9388 -27.4342 10.5482 -7.79893 -35.067 -27.8279 -31.8961 15.3132 TIMING: 39929000 CPU: 11475.8, 0.00932677/step Wall: 11475.8, 0.00932677/step, 26.0916 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39929000 1906.0340 10386.0581 6866.5599 85.9013 -81185.4396 431.6021 0.0000 0.0000 24324.7843 -37184.4999 309.1225 -61509.2842 -37006.5715 309.2727 7.1697 39.6950 349251.6014 6.8145 7.0799 PRESSURE: 39929500 138.031 67.8243 135.553 67.8243 612.645 44.9518 135.553 44.9518 377.029 GPRESSURE: 39929500 193.244 -90.4915 122.727 -71.5915 572.257 207.855 -167.39 -136 455.613 PRESSAVG: 39929500 -3.58941 -30.4539 16.3638 -30.4539 6.8754 -13.7423 16.3638 -13.7423 -0.76386 GPRESSAVG: 39929500 -2.94607 -31.9215 15.478 -30.7389 6.58744 -14.3001 14.4726 -13.6492 0.232196 TIMING: 39929500 CPU: 11480.4, 0.00926701/step Wall: 11480.4, 0.00926701/step, 25.9232 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39929500 1873.6920 10449.5069 6898.8809 90.5040 -81573.3117 765.2638 0.0000 0.0000 24593.1670 -36902.2970 312.5332 -61495.4640 -36733.1145 310.2944 375.9017 407.0383 349885.0954 0.8407 1.2912 WRITING COORDINATES TO DCD FILE AT STEP 39930000 WRITING COORDINATES TO RESTART FILE AT STEP 39930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39930000 -402.526 341.897 185.005 341.897 148.542 214.474 185.005 214.474 -793.262 GPRESSURE: 39930000 -489.51 266 235.183 251.185 198.788 110.224 186.871 99.7909 -758.952 PRESSAVG: 39930000 -2.07754 -11.0803 45.9482 -11.0803 29.5361 -79.4537 45.9482 -79.4537 50.5299 GPRESSAVG: 39930000 -2.89547 -13.2365 45.3611 -9.26297 28.3767 -79.9462 46.1056 -76.746 48.6373 TIMING: 39930000 CPU: 11485.1, 0.00936415/step Wall: 11485.1, 0.00936415/step, 26.1936 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39930000 1932.0670 10466.2687 6899.6364 98.2043 -81166.5269 548.1707 0.0000 0.0000 24461.9546 -36760.2251 310.8657 -61222.1798 -36579.9350 310.5235 -349.0818 -349.8913 350666.3638 25.9962 24.7062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39930000 PRESSURE: 39930500 133.521 130.968 -88.2871 130.968 -84.9464 44.2341 -88.2871 44.2341 36.2616 GPRESSURE: 39930500 95.5549 -70.7435 -134.95 50.5592 -75.3675 104.173 20.0442 139.66 108.479 PRESSAVG: 39930500 6.19105 -7.96408 0.834464 -7.96408 12.8826 -6.57491 0.834464 -6.57491 23.9865 GPRESSAVG: 39930500 5.25449 -8.80884 2.16554 -9.91617 12.2634 -7.62871 0.429138 -8.07867 24.3756 TIMING: 39930500 CPU: 11489.8, 0.00929572/step Wall: 11489.8, 0.00929572/step, 26.0009 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39930500 1909.7561 10384.9307 6939.8646 83.6713 -81434.4766 500.3062 0.0000 0.0000 24435.2468 -37180.7008 310.5263 -61615.9477 -37004.4666 310.4354 28.2788 42.8888 350162.7307 14.3534 13.9645 LDB: ============= START OF LOAD BALANCING ============== 11492.2 LDB: ============== END OF LOAD BALANCING =============== 11492.2 LDB: =============== DONE WITH MIGRATION ================ 11492.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11492.6 LDB: Largest compute 1074 load 0.040577 is 12.3% of average load 0.329748 LDB: Average compute 0.011257 is 3.4% of average load 0.329748 LDB: TIME 11492.6 LOAD: AVG 0.329748 MAX 0.353214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11492.6 LOAD: AVG 0.329748 MAX 0.353214 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11492.6 LOAD: AVG 0.329748 MAX 0.34761 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11492.6 LDB: =============== DONE WITH MIGRATION ================ 11492.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39931000 -261.895 -15.4498 -54.1806 -15.4498 -112.989 45.2857 -54.1806 45.2857 288.231 GPRESSURE: 39931000 -152.451 -23.6021 -129.919 93.1708 -210.213 33.0584 -90.8324 30.5237 369.743 PRESSAVG: 39931000 6.14857 14.5495 -3.63212 14.5495 4.93457 -3.91833 -3.63212 -3.91833 0.202843 GPRESSAVG: 39931000 6.33539 15.1934 -2.50693 15.2061 4.29244 -4.30992 -2.17839 -3.7785 0.615791 TIMING: 39931000 CPU: 11494.4, 0.0093352/step Wall: 11494.4, 0.00933519/step, 26.11 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39931000 1948.5000 10469.5616 6900.5562 96.5385 -81151.9861 479.9117 0.0000 0.0000 24422.7729 -36834.1452 310.3678 -61256.9181 -36665.7312 309.8947 -28.8844 2.3595 349892.7221 3.7620 3.7479 PRESSURE: 39931500 490.453 7.93261 -19.9464 7.93261 353.72 -148.426 -19.9464 -148.426 318.976 GPRESSURE: 39931500 647.912 -51.3113 -60.6371 -200.486 298.883 -282.574 -72.1961 -89.572 343.73 PRESSAVG: 39931500 -16.8961 24.0584 -20.3969 24.0584 -5.63481 1.3367 -20.3969 1.3367 18.1249 GPRESSAVG: 39931500 -15.6793 23.9791 -19.6474 24.1743 -6.8464 -0.169502 -20.211 2.1616 18.8237 TIMING: 39931500 CPU: 11499.1, 0.00937333/step Wall: 11499.1, 0.00937333/step, 26.2154 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39931500 1843.0879 10492.4165 6921.5742 94.2281 -81758.9647 738.4965 0.0000 0.0000 24590.9740 -37078.1874 312.5053 -61669.1614 -36897.7736 310.6318 387.7165 430.1751 349856.4385 -1.4687 -1.2340 PRESSURE: 39932000 842.272 -232.698 -58.9695 -232.698 340.974 -131.661 -58.9695 -131.661 520.898 GPRESSURE: 39932000 924.534 -116.21 -51.9234 -380.398 469.244 -138.402 66.7189 -129.262 444.018 PRESSAVG: 39932000 -5.30919 4.88839 -20.6545 4.88839 76.1621 -78.2905 -20.6545 -78.2905 -2.90622 GPRESSAVG: 39932000 -5.83455 3.00547 -19.4281 6.45109 75.9007 -75.3727 -19.2944 -79.7009 -1.60775 TIMING: 39932000 CPU: 11503.8, 0.00943313/step Wall: 11503.8, 0.00943313/step, 26.3813 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39932000 1906.7691 10527.3787 6872.1822 100.9096 -81129.2771 538.3677 0.0000 0.0000 24367.8081 -36815.8618 309.6693 -61183.6699 -36638.1929 310.7910 568.0481 612.5987 350722.8277 22.6489 22.8195 LDB: ============= START OF LOAD BALANCING ============== 11507.2 LDB: ============== END OF LOAD BALANCING =============== 11507.2 LDB: =============== DONE WITH MIGRATION ================ 11507.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11507.6 LDB: Largest compute 3182 load 0.039603 is 12.1% of average load 0.327873 LDB: Average compute 0.011226 is 3.4% of average load 0.327873 LDB: TIME 11507.6 LOAD: AVG 0.327873 MAX 0.356021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11507.6 LOAD: AVG 0.327873 MAX 0.356021 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11507.6 LOAD: AVG 0.327873 MAX 0.345338 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11507.6 LDB: =============== DONE WITH MIGRATION ================ 11507.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39932500 -96.0651 -188.845 -205.592 -188.845 557.578 -1.17418 -205.592 -1.17418 -105.989 GPRESSURE: 39932500 54.5878 39.7144 -50.6156 -163.394 345.422 -66.0243 -261.183 -29.3209 -19.2933 PRESSAVG: 39932500 28.8924 42.0829 -83.8136 42.0829 31.9174 -52.4972 -83.8136 -52.4972 10.6822 GPRESSAVG: 39932500 28.3432 43.0425 -84.3514 40.9604 31.3358 -52.939 -83.6156 -50.1464 11.4512 TIMING: 39932500 CPU: 11508.5, 0.00930411/step Wall: 11508.5, 0.0093041/step, 26.0192 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39932500 1927.0097 10559.9310 6868.6656 90.1123 -80899.6524 476.4667 0.0000 0.0000 24344.3834 -36633.0837 309.3716 -60977.4671 -36453.9753 311.4388 118.5079 126.9057 351974.8031 23.8307 23.7101 PRESSURE: 39933000 797.982 490.723 -108.966 490.723 370.677 -181.112 -108.966 -181.112 509.456 GPRESSURE: 39933000 872.007 489.389 -68.4833 179.001 446.835 -148.885 8.18526 -181.733 421.147 PRESSAVG: 39933000 22.704 55.382 -1.74547 55.382 16.6698 25.4057 -1.74547 25.4057 8.75495 GPRESSAVG: 39933000 22.8101 56.3491 -1.50954 54.9053 16.8137 23.3268 0.223884 25.0713 8.01944 TIMING: 39933000 CPU: 11513.1, 0.00929614/step Wall: 11513.1, 0.00929614/step, 25.9956 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39933000 1861.7598 10387.6907 6901.7664 79.3741 -81399.6875 615.5124 0.0000 0.0000 24689.2136 -36864.3705 313.7537 -61553.5841 -36678.2995 311.8330 559.3713 579.9964 350061.5863 16.0429 15.8811 PRESSURE: 39933500 -212.325 -88.5867 -198.351 -88.5867 500.713 301.7 -198.351 301.7 -5.21536 GPRESSURE: 39933500 -75.1672 -61.4317 -128.21 -11.8532 477.927 173.035 -322.111 112.243 -91.7587 PRESSAVG: 39933500 61.4935 -48.2552 -6.92118 -48.2552 18.3004 51.3502 -6.92118 51.3502 14.4869 GPRESSAVG: 39933500 63.8698 -49.2899 -6.53041 -46.5459 19.6428 50.4545 -8.11868 53.4635 14.2999 TIMING: 39933500 CPU: 11517.8, 0.00926019/step Wall: 11517.8, 0.00926019/step, 25.8938 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39933500 1840.5870 10444.9881 6865.6427 87.2637 -81237.7906 472.5021 0.0000 0.0000 24617.5120 -36909.2949 312.8425 -61526.8069 -36730.3343 310.8152 94.3908 103.6670 351479.8737 31.4269 32.6041 LDB: ============= START OF LOAD BALANCING ============== 11522.1 LDB: ============== END OF LOAD BALANCING =============== 11522.1 LDB: =============== DONE WITH MIGRATION ================ 11522.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11522.5 LDB: Largest compute 1030 load 0.041934 is 12.7% of average load 0.329371 LDB: Average compute 0.011277 is 3.4% of average load 0.329371 LDB: TIME 11522.5 LOAD: AVG 0.329371 MAX 0.355754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11522.5 LOAD: AVG 0.329371 MAX 0.355754 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11522.5 LOAD: AVG 0.329371 MAX 0.347018 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11522.5 LDB: =============== DONE WITH MIGRATION ================ 11522.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39934000 -41.709 11.5357 198.565 11.5357 675.577 352.588 198.565 352.588 432.127 GPRESSURE: 39934000 -0.456476 -190.688 125.054 -44.8336 725.203 322.356 128.892 401.853 337.237 PRESSAVG: 39934000 15.1943 10.5674 -28.2678 10.5674 4.45212 19.2667 -28.2678 19.2667 6.58999 GPRESSAVG: 39934000 13.9975 12.1228 -28.2046 7.6803 5.16585 19.6181 -28.8404 19.8344 6.92539 TIMING: 39934000 CPU: 11522.4, 0.00929843/step Wall: 11522.4, 0.00929843/step, 25.9994 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39934000 1873.1820 10455.6895 6844.6438 89.7057 -81372.0842 538.6979 0.0000 0.0000 24380.4705 -37189.6947 309.8302 -61570.1652 -37016.2685 309.8734 355.3318 353.9942 349335.8190 8.7455 8.6962 PRESSURE: 39934500 36.2903 -48.1664 -50.493 -48.1664 230.02 -131.249 -50.493 -131.249 391.662 GPRESSURE: 39934500 267.631 108.403 -6.11221 2.74857 202.353 -239.222 -246.238 -65.4804 283.218 PRESSAVG: 39934500 -74.1324 -14.5995 -25.983 -14.5995 -2.22015 7.06468 -25.983 7.06468 -3.33619 GPRESSAVG: 39934500 -73.614 -13.2411 -27.8171 -12.4038 -0.778029 7.72876 -25.0914 7.04869 -3.85823 TIMING: 39934500 CPU: 11527.1, 0.00930802/step Wall: 11527.1, 0.00930802/step, 26.025 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39934500 1917.6642 10435.3161 6870.4928 90.5900 -81598.9170 606.1305 0.0000 0.0000 24315.6648 -37363.0586 309.0066 -61678.7234 -37197.0156 308.7319 219.3240 251.0675 350059.0336 -26.5629 -26.0834 WRITING COORDINATES TO DCD FILE AT STEP 39935000 WRITING COORDINATES TO RESTART FILE AT STEP 39935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39935000 -441.497 -228.571 -12.9344 -228.571 -221.35 309.403 -12.9344 309.403 362.862 GPRESSURE: 39935000 -427.08 -215.13 34.7033 -210.368 -125.642 281.809 34.2335 120.2 312.123 PRESSAVG: 39935000 -31.9894 25.5652 -57.9171 25.5652 39.0773 17.759 -57.9171 17.759 9.84041 GPRESSAVG: 39935000 -32.5853 24.8436 -58.7631 26.1092 37.0417 17.7819 -57.8107 14.8152 11.1499 TIMING: 39935000 CPU: 11531.8, 0.00945694/step Wall: 11531.8, 0.00945694/step, 26.44 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39935000 1894.3056 10289.1228 6866.5882 93.0361 -81476.0921 569.7811 0.0000 0.0000 24432.4275 -37330.8308 310.4905 -61763.2583 -37152.1357 308.9434 -99.9951 -80.1997 350666.4288 5.6428 5.2021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39935000 LDB: ============= START OF LOAD BALANCING ============== 11537.1 LDB: ============== END OF LOAD BALANCING =============== 11537.1 LDB: =============== DONE WITH MIGRATION ================ 11537.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11537.5 LDB: Largest compute 3309 load 0.040152 is 12.2% of average load 0.328781 LDB: Average compute 0.011268 is 3.4% of average load 0.328781 LDB: TIME 11537.5 LOAD: AVG 0.328781 MAX 0.355129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11537.5 LOAD: AVG 0.328781 MAX 0.355129 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11537.5 LOAD: AVG 0.328781 MAX 0.346537 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11537.5 LDB: =============== DONE WITH MIGRATION ================ 11537.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39935500 113.204 -299.587 -365.331 -299.587 401.504 -256.227 -365.331 -256.227 687.746 GPRESSURE: 39935500 260.932 -268.26 -452.869 -402.342 375.913 -196.679 -144.411 -125.087 606.724 PRESSAVG: 39935500 -44.5484 -19.9942 -70.2239 -19.9942 -32.2656 3.91668 -70.2239 3.91668 -22.1449 GPRESSAVG: 39935500 -44.2613 -20.2578 -70.2112 -19.6945 -31.4792 3.32638 -71.5156 5.44984 -21.7599 TIMING: 39935500 CPU: 11536.5, 0.00937329/step Wall: 11536.5, 0.00937329/step, 26.2049 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39935500 1895.7794 10515.6839 6848.9048 87.0345 -81410.9412 669.8414 0.0000 0.0000 24354.9247 -37038.7725 309.5056 -61393.6973 -36871.1265 309.7694 400.8179 414.5230 349499.0273 -32.9863 -32.5001 PRESSURE: 39936000 -146.048 -344.03 67.2661 -344.03 -285.795 24.2151 67.2661 24.2151 -241.061 GPRESSURE: 39936000 -63.7331 -217.358 -58.7637 -108.786 -352.817 35.535 186.633 -81.5576 -215.936 PRESSAVG: 39936000 33.9218 -39.5787 -19.6239 -39.5787 35.1592 19.974 -19.6239 19.974 -6.75896 GPRESSAVG: 39936000 33.8852 -40.0807 -21.3274 -40.9206 35.7926 20.6723 -18.8961 20.6999 -5.98339 TIMING: 39936000 CPU: 11541.1, 0.00929688/step Wall: 11541.1, 0.00929688/step, 25.9899 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39936000 1889.7406 10434.3856 6876.8635 102.8066 -81049.7440 216.8288 0.0000 0.0000 24477.0819 -37052.0369 311.0579 -61529.1188 -36861.3157 310.9997 -224.3011 -210.8287 349556.8202 20.7740 21.2315 PRESSURE: 39936500 -309.356 -431.796 -117.332 -431.796 -291.825 -99.58 -117.332 -99.58 7.60656 GPRESSURE: 39936500 -164.172 -454.798 -186.275 -447.022 -433.861 -96.9577 -203.033 -205.746 12.9698 PRESSAVG: 39936500 -4.85319 -43.8622 -16.9033 -43.8622 -21.67 75.759 -16.9033 75.759 -18.1049 GPRESSAVG: 39936500 -3.73075 -43.0404 -16.9016 -42.2086 -22.8484 78.3295 -15.5728 75.0823 -17.3587 TIMING: 39936500 CPU: 11545.8, 0.00925692/step Wall: 11545.8, 0.00925692/step, 25.8769 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39936500 1938.3921 10470.7789 6858.6075 85.6856 -81449.6935 648.2077 0.0000 0.0000 24389.3314 -37058.6903 309.9428 -61448.0217 -36888.0745 310.4563 -197.8582 -195.0210 351199.1190 -14.8760 -14.6460 LDB: ============= START OF LOAD BALANCING ============== 11551.9 LDB: ============== END OF LOAD BALANCING =============== 11551.9 LDB: =============== DONE WITH MIGRATION ================ 11551.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11552.3 LDB: Largest compute 1338 load 0.039794 is 12.1% of average load 0.328491 LDB: Average compute 0.011221 is 3.4% of average load 0.328491 LDB: TIME 11552.3 LOAD: AVG 0.328491 MAX 0.350392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11552.3 LOAD: AVG 0.328491 MAX 0.350392 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11552.3 LOAD: AVG 0.328491 MAX 0.345482 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11552.3 LDB: =============== DONE WITH MIGRATION ================ 11552.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39937000 171.087 61.3529 118.155 61.3529 -2.70855 -218.479 118.155 -218.479 79.7973 GPRESSURE: 39937000 185.198 98.0646 207.315 135.126 78.877 -166.42 93.7774 -200.893 65.5797 PRESSAVG: 39937000 -12.3409 -22.9231 14.071 -22.9231 -28.9739 68.4688 14.071 68.4688 -7.75116 GPRESSAVG: 39937000 -12.9613 -23.7484 12.6056 -21.786 -28.6702 67.2777 14.5406 67.9525 -8.06593 TIMING: 39937000 CPU: 11550.4, 0.0092774/step Wall: 11550.4, 0.0092774/step, 25.9329 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39937000 1930.6651 10344.8416 6873.6103 84.8787 -81536.0896 809.0753 0.0000 0.0000 24416.5443 -37076.4743 310.2886 -61493.0187 -36898.6040 309.8099 82.7251 109.8850 351947.9173 -16.3553 -16.5658 PRESSURE: 39937500 -620.711 2.05114 -303.073 2.05114 -57.6856 42.9829 -303.073 42.9829 -55.1762 GPRESSURE: 39937500 -448.914 235.158 -464.414 -7.09699 -88.7128 72.2097 -373.57 3.66548 -95.014 PRESSAVG: 39937500 55.8505 31.0388 6.26484 31.0388 -20.5235 8.04641 6.26484 8.04641 13.6477 GPRESSAVG: 39937500 57.558 30.2353 4.26181 29.9836 -20.2359 7.99215 7.18363 8.8346 13.5033 TIMING: 39937500 CPU: 11555.1, 0.00931246/step Wall: 11555.1, 0.00931246/step, 26.0296 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39937500 1894.2564 10724.6633 6840.7742 89.1346 -81393.7504 561.8549 0.0000 0.0000 24374.6181 -36908.4490 309.7558 -61283.0670 -36725.7816 309.7250 -244.5242 -210.8803 350307.3009 16.3249 16.9418 PRESSURE: 39938000 -19.481 -71.3552 80.3779 -71.3552 21.518 -100.444 80.3779 -100.444 -14.5649 GPRESSURE: 39938000 76.2516 67.3444 265.119 -5.97015 57.0979 -33.0471 -1.46898 -134.994 -85.7731 PRESSAVG: 39938000 -2.09097 -36.6904 -33.4183 -36.6904 14.7936 -3.66567 -33.4183 -3.66567 8.54526 GPRESSAVG: 39938000 0.0333605 -35.7535 -31.1101 -35.6702 15.7245 -4.03614 -32.3729 -3.69637 7.52221 TIMING: 39938000 CPU: 11559.7, 0.00928183/step Wall: 11559.7, 0.00928184/step, 25.9427 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39938000 1903.1543 10465.0410 6835.6945 86.9403 -81384.2541 625.9431 0.0000 0.0000 24399.3476 -37068.1333 310.0701 -61467.4808 -36890.7757 310.6924 -4.1760 15.8588 349242.1014 7.0826 7.7600 PRESSURE: 39938500 162.331 -267.136 -317.258 -267.136 -5.81959 -73.969 -317.258 -73.969 -169.298 GPRESSURE: 39938500 178.657 -35.044 -224.966 -148.821 -26.6373 -49.108 -360.065 -76.3312 -67.6277 PRESSAVG: 39938500 -34.204 -78.2089 -45.629 -78.2089 -17.2793 38.0668 -45.629 38.0668 6.87624 GPRESSAVG: 39938500 -35.6944 -75.973 -45.6371 -77.3958 -17.076 39.3107 -46.0331 40.5609 8.70629 TIMING: 39938500 CPU: 11564.3, 0.0092729/step Wall: 11564.3, 0.0092729/step, 25.9165 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39938500 1872.0229 10464.6267 6841.6237 90.2836 -81369.5000 590.2857 0.0000 0.0000 24321.6727 -37188.9848 309.0830 -61510.6575 -37008.3718 309.7870 -4.2620 28.1306 350709.0382 -14.8690 -14.6880 LDB: ============= START OF LOAD BALANCING ============== 11566.8 LDB: ============== END OF LOAD BALANCING =============== 11566.8 LDB: =============== DONE WITH MIGRATION ================ 11566.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11567.2 LDB: Largest compute 3084 load 0.044227 is 13.5% of average load 0.326886 LDB: Average compute 0.011233 is 3.4% of average load 0.326886 LDB: TIME 11567.2 LOAD: AVG 0.326886 MAX 0.352154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11567.2 LOAD: AVG 0.326886 MAX 0.352154 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11567.2 LOAD: AVG 0.326886 MAX 0.344031 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11567.2 LDB: =============== DONE WITH MIGRATION ================ 11567.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39939000 248.362 70.614 56.5246 70.614 203.68 -2.38599 56.5246 -2.38599 -29.6571 GPRESSURE: 39939000 244.129 254.136 -131.228 92.6319 251.436 20.3701 -12.9603 -9.64533 -2.15547 PRESSAVG: 39939000 7.76296 -54.9248 22.9578 -54.9248 -15.1324 39.5183 22.9578 39.5183 -23.1852 GPRESSAVG: 39939000 6.89948 -55.4751 23.4608 -54.1484 -14.2798 38.0129 24.4222 38.6404 -22.9088 TIMING: 39939000 CPU: 11569, 0.00926948/step Wall: 11569, 0.00926948/step, 25.9056 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39939000 1837.3091 10293.8430 6815.9415 82.9511 -81593.4503 772.0704 0.0000 0.0000 24409.9914 -37381.3439 310.2053 -61791.3353 -37204.0825 308.2223 140.7950 164.4700 350379.2211 -10.1849 -10.0964 PRESSURE: 39939500 178.949 -126.508 33.2926 -126.508 -151.022 221.022 33.2926 221.022 -266.446 GPRESSURE: 39939500 198.493 -26.2213 13.9375 63.8598 -88.389 223.901 10.6616 198.001 -241.857 PRESSAVG: 39939500 51.6971 -33.8515 -22.9081 -33.8515 -41.5722 24.3249 -22.9081 24.3249 -25.0546 GPRESSAVG: 39939500 54.8897 -34.2288 -23.4643 -34.7425 -44.0066 23.2383 -22.3549 23.2632 -26.8594 TIMING: 39939500 CPU: 11573.6, 0.0092919/step Wall: 11573.6, 0.0092919/step, 25.967 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39939500 1858.2299 10537.9269 6852.7496 83.2340 -81306.4233 396.8098 0.0000 0.0000 24357.7682 -37219.7049 309.5417 -61577.4731 -37033.9623 309.3493 -79.5061 -43.9177 350368.7623 -4.9766 -5.3254 WRITING COORDINATES TO DCD FILE AT STEP 39940000 WRITING COORDINATES TO RESTART FILE AT STEP 39940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39940000 153.335 49.7272 -220.714 49.7272 -103.291 380.647 -220.714 380.647 -770.371 GPRESSURE: 39940000 176.343 25.8623 -105.027 -55.095 -54.7667 499.343 -160.673 355.483 -825.834 PRESSAVG: 39940000 22.9291 42.0762 -109.151 42.0762 -8.37294 7.26919 -109.151 7.26919 4.21643 GPRESSAVG: 39940000 23.8771 40.7984 -109.517 42.0364 -8.1418 8.62934 -111.006 8.19916 3.42175 TIMING: 39940000 CPU: 11578.3, 0.0093231/step Wall: 11578.3, 0.0093231/step, 26.0529 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39940000 1974.3407 10569.9433 6842.9905 88.1058 -81442.7474 584.7917 0.0000 0.0000 24633.3994 -36749.1760 313.0444 -61382.5754 -36575.9792 310.4313 -240.1091 -234.7525 350906.5199 6.2575 6.3857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39940000 LDB: ============= START OF LOAD BALANCING ============== 11581.7 LDB: ============== END OF LOAD BALANCING =============== 11581.7 LDB: =============== DONE WITH MIGRATION ================ 11581.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11582.1 LDB: Largest compute 3083 load 0.044329 is 13.5% of average load 0.328055 LDB: Average compute 0.011240 is 3.4% of average load 0.328055 LDB: TIME 11582.1 LOAD: AVG 0.328055 MAX 0.35523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11582.1 LOAD: AVG 0.328055 MAX 0.35523 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11582.1 LOAD: AVG 0.328055 MAX 0.345885 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11582.1 LDB: =============== DONE WITH MIGRATION ================ 11582.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39940500 40.7389 -99.66 209.1 -99.66 57.5539 -165.829 209.1 -165.829 90.6274 GPRESSURE: 39940500 -66.0804 -256.343 302.957 -165.292 294.609 -194.734 271.329 -187.694 1.00677 PRESSAVG: 39940500 -87.3423 -9.18238 -11.5959 -9.18238 100.406 -23.0423 -11.5959 -23.0423 0.392972 GPRESSAVG: 39940500 -89.1484 -8.94034 -11.9922 -10.8064 101.194 -21.6999 -11.9064 -24.1286 0.0523981 TIMING: 39940500 CPU: 11582.9, 0.00931473/step Wall: 11582.9, 0.00931473/step, 26.0282 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39940500 1904.8036 10461.9983 6861.8297 90.7915 -81329.0366 592.3618 0.0000 0.0000 24509.3313 -36907.9204 311.4678 -61417.2517 -36728.6461 311.4698 62.9734 76.5119 351473.4843 4.4855 4.0326 PRESSURE: 39941000 -258.506 -67.0963 -163.454 -67.0963 -490.584 -113.63 -163.454 -113.63 129.194 GPRESSURE: 39941000 -169.588 -154.643 -254.64 -136.809 -507.306 -15.7754 -160.902 17.6953 111.665 PRESSAVG: 39941000 -19.2951 -18.3308 -35.8661 -18.3308 38.2002 15.7218 -35.8661 15.7218 -10.2647 GPRESSAVG: 39941000 -19.0797 -17.4142 -37.1852 -17.9121 38.4081 15.3768 -36.1805 17.2389 -9.92315 TIMING: 39941000 CPU: 11587.6, 0.00927705/step Wall: 11587.6, 0.00927705/step, 25.9216 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39941000 1912.9374 10346.6613 6866.5023 79.9070 -81468.7146 518.8471 0.0000 0.0000 24446.2430 -37297.6165 310.6660 -61743.8595 -37127.5692 310.3110 -206.6319 -188.4100 349667.2653 2.8801 3.1351 PRESSURE: 39941500 465.522 242.274 -204.756 242.274 387.567 -41.1033 -204.756 -41.1033 605.128 GPRESSURE: 39941500 542.617 -33.219 -249.765 327.946 363.629 -63.8861 -343.86 62.9591 585.546 PRESSAVG: 39941500 26.8918 -5.36126 -8.14559 -5.36126 -16.234 -12.2939 -8.14559 -12.2939 7.92067 GPRESSAVG: 39941500 26.6284 -4.51946 -7.35635 -3.90519 -14.4715 -11.7421 -8.60624 -11.8924 8.26826 TIMING: 39941500 CPU: 11592.2, 0.00932779/step Wall: 11592.2, 0.00932779/step, 26.0621 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39941500 1858.1091 10336.7874 6873.1799 78.2378 -81620.5570 751.4301 0.0000 0.0000 24349.1496 -37373.6631 309.4322 -61722.8127 -37203.0829 308.4520 486.0723 497.2643 348163.0592 6.1928 6.8084 LDB: ============= START OF LOAD BALANCING ============== 11596.6 LDB: ============== END OF LOAD BALANCING =============== 11596.6 LDB: =============== DONE WITH MIGRATION ================ 11596.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11596.9 LDB: Largest compute 454 load 0.041663 is 12.7% of average load 0.328836 LDB: Average compute 0.011248 is 3.4% of average load 0.328836 LDB: TIME 11596.9 LOAD: AVG 0.328836 MAX 0.361097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11596.9 LOAD: AVG 0.328836 MAX 0.361097 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11596.9 LOAD: AVG 0.328836 MAX 0.346692 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11596.9 LDB: =============== DONE WITH MIGRATION ================ 11596.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39942000 27.1788 230.183 151.204 230.183 2.83486 232.448 151.204 232.448 -889.243 GPRESSURE: 39942000 -53.3279 246.66 70.4584 -29.9389 93.7053 192.837 168.155 370.651 -813.011 PRESSAVG: 39942000 -32.0843 35.7034 -15.669 35.7034 0.0660243 40.7738 -15.669 40.7738 -12.6278 GPRESSAVG: 39942000 -34.1583 35.5866 -16.4089 35.6032 0.88111 41.3926 -14.1263 41.3282 -15.1741 TIMING: 39942000 CPU: 11596.9, 0.00928321/step Wall: 11596.9, 0.00928321/step, 25.9363 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39942000 1904.6816 10425.9057 6830.3117 90.0668 -81576.5026 681.1584 0.0000 0.0000 24290.5785 -37353.8000 308.6878 -61644.3784 -37175.4741 309.4401 -286.4099 -257.5445 350350.4817 -14.8820 -16.1504 PRESSURE: 39942500 182.443 52.2069 211.664 52.2069 47.7533 44.7862 211.664 44.7862 454.164 GPRESSURE: 39942500 225.928 83.5026 295.197 -135.118 27.1965 -68.2105 -37.4328 69.1965 418.783 PRESSAVG: 39942500 62.1358 48.0102 25.5502 48.0102 9.23665 21.3014 25.5502 21.3014 -4.1101 GPRESSAVG: 39942500 61.1114 48.5839 27.8189 45.4977 10.1081 22.551 24.6353 21.1444 -4.66604 TIMING: 39942500 CPU: 11601.5, 0.00928498/step Wall: 11601.5, 0.00928498/step, 25.9399 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39942500 1916.5896 10370.8368 6837.6313 86.9946 -81741.0953 818.5653 0.0000 0.0000 24358.8484 -37351.6294 309.5554 -61710.4778 -37170.3692 308.4630 228.1201 223.9694 348613.1367 22.4208 22.1845 PRESSURE: 39943000 162.717 118.051 -147.343 118.051 159.078 -227.708 -147.343 -227.708 136.978 GPRESSURE: 39943000 158.706 103.719 -87.3457 147.248 179.397 -162.725 -320.697 30.0871 188.179 PRESSAVG: 39943000 8.06308 12.3094 -43.243 12.3094 -1.78232 30.7639 -43.243 30.7639 -20.2704 GPRESSAVG: 39943000 8.82594 9.81869 -43.8161 15.147 -1.30063 30.5529 -41.3215 31.4518 -19.8167 TIMING: 39943000 CPU: 11606.2, 0.00926819/step Wall: 11606.2, 0.00926819/step, 25.8917 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39943000 1913.1545 10432.7638 6804.9282 82.4863 -81808.7458 769.1728 0.0000 0.0000 24514.5812 -37291.6589 311.5345 -61806.2400 -37118.7256 309.1735 152.9245 175.4272 350382.7623 -4.6632 -4.0971 LDB: ============= START OF LOAD BALANCING ============== 11611.4 LDB: ============== END OF LOAD BALANCING =============== 11611.4 LDB: =============== DONE WITH MIGRATION ================ 11611.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11611.8 LDB: Largest compute 1184 load 0.040422 is 12.3% of average load 0.329141 LDB: Average compute 0.011271 is 3.4% of average load 0.329141 LDB: TIME 11611.8 LOAD: AVG 0.329141 MAX 0.359669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11611.8 LOAD: AVG 0.329141 MAX 0.359669 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11611.8 LOAD: AVG 0.329141 MAX 0.346845 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11611.8 LDB: =============== DONE WITH MIGRATION ================ 11611.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39943500 -51.025 332.194 32.0413 332.194 -98.3805 -86.5522 32.0413 -86.5522 173.721 GPRESSURE: 39943500 -82.9317 405.358 32.7425 327.754 -12.1828 -65.2046 118.127 -87.9195 182.08 PRESSAVG: 39943500 57.2423 -3.03141 12.8784 -3.03141 -25.7557 -11.2466 12.8784 -11.2466 -22.9814 GPRESSAVG: 39943500 58.335 -1.98279 14.3746 -1.77768 -26.3722 -13.3561 12.9152 -13.4715 -21.4389 TIMING: 39943500 CPU: 11610.8, 0.00926351/step Wall: 11610.8, 0.00926351/step, 25.8774 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39943500 1862.9109 10333.8788 6822.8705 89.0556 -81754.4530 681.6332 0.0000 0.0000 24363.8525 -37600.2517 309.6190 -61964.1041 -37431.6352 309.0704 8.1051 28.9884 349535.7347 2.8351 3.5080 PRESSURE: 39944000 -574.066 -431.738 63.1682 -431.738 262.689 -140.79 63.1682 -140.79 92.1651 GPRESSURE: 39944000 -436.14 -270.093 61.197 -434.591 169.905 -204.371 78.0605 95.0654 33.7504 PRESSAVG: 39944000 37.4863 -53.4956 -27.1624 -53.4956 -68.9718 -2.65937 -27.1624 -2.65937 -4.23152 GPRESSAVG: 39944000 36.4871 -50.7912 -26.8217 -54.9834 -69.2062 -1.31427 -26.3426 -3.04742 -5.45611 TIMING: 39944000 CPU: 11615.4, 0.00925248/step Wall: 11615.4, 0.00925248/step, 25.8453 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39944000 1901.1030 10489.7831 6809.2469 82.6345 -81530.9088 714.1506 0.0000 0.0000 24185.7805 -37348.2102 307.3560 -61533.9907 -37187.6821 308.9389 -73.0708 -77.4949 349747.6516 -11.9057 -12.7251 PRESSURE: 39944500 -188.43 -56.1954 -110.898 -56.1954 5.42096 -343.35 -110.898 -343.35 358.163 GPRESSURE: 39944500 -23.6235 -176.075 -159.67 98.5875 -136.007 -353.262 -95.9621 -406.375 382.587 PRESSAVG: 39944500 42.7852 -27.2147 -52.2162 -27.2147 -5.13379 -24.3379 -52.2162 -24.3379 -3.16269 GPRESSAVG: 39944500 42.7319 -30.4832 -53.0557 -27.5566 -4.94267 -27.8589 -52.0164 -23.5881 -3.42888 TIMING: 39944500 CPU: 11620.1, 0.00930477/step Wall: 11620.1, 0.00930477/step, 25.99 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39944500 1918.5455 10420.6621 6884.8023 88.4845 -81603.3922 736.6453 0.0000 0.0000 24206.4977 -37347.7549 307.6193 -61554.2526 -37177.8318 309.5158 58.3847 74.3186 349659.0474 11.4963 11.4535 LDB: ============= START OF LOAD BALANCING ============== 11626.2 LDB: ============== END OF LOAD BALANCING =============== 11626.2 LDB: =============== DONE WITH MIGRATION ================ 11626.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11626.6 LDB: Largest compute 1906 load 0.041947 is 12.7% of average load 0.329331 LDB: Average compute 0.011244 is 3.4% of average load 0.329331 LDB: TIME 11626.6 LOAD: AVG 0.329331 MAX 0.356879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11626.6 LOAD: AVG 0.329331 MAX 0.356879 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11626.6 LOAD: AVG 0.329331 MAX 0.347163 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11626.6 LDB: =============== DONE WITH MIGRATION ================ 11626.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39945000 WRITING COORDINATES TO RESTART FILE AT STEP 39945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39945000 -157.656 -92.8545 -148.637 -92.8545 -343.869 -193.071 -148.637 -193.071 -115.067 GPRESSURE: 39945000 -40.6579 -113.849 -111.88 16.5724 -384.233 -149.047 -214.904 -117.287 -77.1671 PRESSAVG: 39945000 -14.3471 -26.7273 -12.3298 -26.7273 -9.65964 43.2314 -12.3298 43.2314 3.03696 GPRESSAVG: 39945000 -14.8337 -27.8345 -10.4474 -26.6026 -11.9529 43.6881 -12.2803 43.7176 1.51074 TIMING: 39945000 CPU: 11624.7, 0.00931967/step Wall: 11624.7, 0.00931967/step, 26.0304 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39945000 1914.8594 10409.3086 6808.0013 85.6723 -81599.6342 567.0014 0.0000 0.0000 24506.2516 -37308.5395 311.4286 -61814.7912 -37123.2885 308.7514 -205.5309 -167.3528 350496.6440 -6.9899 -8.4253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39945000 PRESSURE: 39945500 334.289 -540.085 218.329 -540.085 -258.013 -126.202 218.329 -126.202 55.3401 GPRESSURE: 39945500 312.655 -669.691 -46.8465 -412.118 -238.855 8.69155 90.9193 61.2417 90.8921 PRESSAVG: 39945500 94.4694 -15.5191 0.495049 -15.5191 -42.6597 -48.6908 0.495049 -48.6908 -12.5051 GPRESSAVG: 39945500 93.3504 -17.0679 1.79795 -14.7452 -43.1629 -48.9603 2.27735 -48.7143 -13.4369 TIMING: 39945500 CPU: 11629.4, 0.009303/step Wall: 11629.4, 0.009303/step, 25.9825 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39945500 1908.8662 10565.5650 6895.8402 94.4938 -81474.4341 566.2328 0.0000 0.0000 24286.5121 -37156.9239 308.6362 -61443.4360 -36976.5054 309.9686 43.8721 54.8974 350450.4021 13.1015 12.2502 PRESSURE: 39946000 265.964 226.169 -49.7758 226.169 836.538 160.273 -49.7758 160.273 239.227 GPRESSURE: 39946000 360.683 187.294 -41.8645 393.603 839.876 147.576 -132.291 101.799 202.214 PRESSAVG: 39946000 81.8615 3.69509 5.37564 3.69509 -82.942 41.3066 5.37564 41.3066 -16.2241 GPRESSAVG: 39946000 83.7526 2.26766 4.23313 6.41186 -84.7579 43.6924 4.0648 40.4108 -16.5346 TIMING: 39946000 CPU: 11634, 0.00923941/step Wall: 11634, 0.00923941/step, 25.8036 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39946000 1918.8493 10533.6994 6905.2011 97.3838 -81674.3955 774.3033 0.0000 0.0000 24432.9097 -37012.0489 310.4966 -61444.9587 -36840.0716 309.6566 447.2433 467.5910 350047.5178 -5.7682 -5.8466 PRESSURE: 39946500 -260.693 -166.225 -164.197 -166.225 -283.312 -53.5167 -164.197 -53.5167 -374.55 GPRESSURE: 39946500 -223.746 -86.6914 -169.235 -116.836 -346.329 9.78336 -192.375 29.989 -328.889 PRESSAVG: 39946500 -2.36427 36.5515 -7.54603 36.5515 -12.7016 -38.4065 -7.54603 -38.4065 3.15074 GPRESSAVG: 39946500 -1.71889 36.7144 -6.76028 34.4444 -12.9746 -39.5312 -7.56876 -36.3395 2.60316 TIMING: 39946500 CPU: 11638.7, 0.00933722/step Wall: 11638.7, 0.00933722/step, 26.0755 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39946500 1864.6076 10473.3481 6876.4861 97.5682 -81139.0436 332.7834 0.0000 0.0000 24557.9568 -36936.2933 312.0857 -61494.2501 -36747.4015 310.8510 -306.1848 -299.6548 349441.7677 -3.9717 -4.0301 LDB: ============= START OF LOAD BALANCING ============== 11641.1 LDB: ============== END OF LOAD BALANCING =============== 11641.1 LDB: =============== DONE WITH MIGRATION ================ 11641.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11641.5 LDB: Largest compute 1184 load 0.042909 is 13.0% of average load 0.329503 LDB: Average compute 0.011281 is 3.4% of average load 0.329503 LDB: TIME 11641.5 LOAD: AVG 0.329503 MAX 0.359639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11641.5 LOAD: AVG 0.329503 MAX 0.359639 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11641.5 LOAD: AVG 0.329503 MAX 0.347342 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11641.5 LDB: =============== DONE WITH MIGRATION ================ 11641.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39947000 441.134 -86.1592 -38.5182 -86.1592 -172.325 -92.8868 -38.5182 -92.8868 24.6371 GPRESSURE: 39947000 423.193 -187.455 -150.449 17.1976 -88.5087 -32.4661 205.272 -219.279 4.70478 PRESSAVG: 39947000 46.3093 -52.3072 37.7847 -52.3072 -51.9453 24.7843 37.7847 24.7843 -14.2326 GPRESSAVG: 39947000 46.8248 -51.9947 36.536 -49.9816 -51.9571 23.3899 38.5793 21.7993 -15.4281 TIMING: 39947000 CPU: 11643.3, 0.00930444/step Wall: 11643.3, 0.00930444/step, 25.9826 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39947000 1892.1343 10435.4121 6837.2274 109.7725 -81268.3412 512.0955 0.0000 0.0000 24433.3371 -37048.3622 310.5020 -61481.6994 -36871.8487 310.9195 97.8154 113.1296 350020.5761 -6.6229 -6.8535 PRESSURE: 39947500 114.774 -152.942 -46.529 -152.942 145.11 -135.155 -46.529 -135.155 501.168 GPRESSURE: 39947500 157.799 -184.843 -2.01786 -97.0896 96.8512 55.3722 -54.8738 -273.402 575.453 PRESSAVG: 39947500 -1.97321 -9.0055 26.899 -9.0055 -1.71882 9.16391 26.899 9.16391 19.4686 GPRESSAVG: 39947500 -2.00327 -7.14309 29.2489 -11.4102 -3.40226 11.511 26.0807 8.74999 20.0835 TIMING: 39947500 CPU: 11647.9, 0.00917055/step Wall: 11647.9, 0.00917055/step, 25.6075 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39947500 1894.7524 10395.9729 6913.5514 103.2307 -81579.5126 819.7632 0.0000 0.0000 24628.2937 -36823.9483 312.9796 -61452.2420 -36649.4644 310.4907 253.6838 276.7011 350342.9327 5.2588 4.8927 PRESSURE: 39948000 -72.4143 301.895 -110.149 301.895 156.693 84.1833 -110.149 84.1833 -402.053 GPRESSURE: 39948000 4.58756 360.92 -174.947 231.738 161.253 103.174 62.0263 238.077 -431.14 PRESSAVG: 39948000 -5.99705 -26.4383 -21.7885 -26.4383 26.1132 22.4102 -21.7885 22.4102 -3.41547 GPRESSAVG: 39948000 -5.54189 -27.4606 -20.5027 -25.1847 24.121 20.6067 -21.2784 24.0659 -4.1144 TIMING: 39948000 CPU: 11652.5, 0.00918547/step Wall: 11652.5, 0.00918547/step, 25.6479 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39948000 1954.6873 10556.3932 6831.1285 94.5381 -81533.5615 664.7409 0.0000 0.0000 24339.5025 -37092.5710 309.3096 -61432.0735 -36905.8816 311.4336 -105.9248 -88.4334 351927.5170 5.5669 4.8216 LDB: ============= START OF LOAD BALANCING ============== 11655.9 LDB: ============== END OF LOAD BALANCING =============== 11655.9 LDB: =============== DONE WITH MIGRATION ================ 11655.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11656.3 LDB: Largest compute 1576 load 0.041135 is 12.5% of average load 0.327943 LDB: Average compute 0.011232 is 3.4% of average load 0.327943 LDB: TIME 11656.3 LOAD: AVG 0.327943 MAX 0.363065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11656.3 LOAD: AVG 0.327943 MAX 0.363065 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11656.3 LOAD: AVG 0.327943 MAX 0.345769 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11656.3 LDB: =============== DONE WITH MIGRATION ================ 11656.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39948500 -318.636 -115.908 20.4893 -115.908 187.918 -70.0734 20.4893 -70.0734 347.225 GPRESSURE: 39948500 -344.941 -48.2078 186.43 -215.069 185.084 -233.754 -11.8617 5.4551 405.351 PRESSAVG: 39948500 -7.56238 -11.6825 22.3561 -11.6825 49.4113 17.414 22.3561 17.414 6.06506 GPRESSAVG: 39948500 -10.3319 -10.9075 23.0493 -12.0931 50.0256 17.4373 21.2948 16.6276 4.81324 TIMING: 39948500 CPU: 11657.1, 0.00926496/step Wall: 11657.1, 0.00926496/step, 25.8686 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39948500 1894.0909 10443.5807 6855.8364 84.1825 -81640.0537 680.9560 0.0000 0.0000 24380.3454 -37301.0619 309.8286 -61681.4073 -37114.0611 310.4258 72.1690 81.8314 350488.1931 15.9713 14.8357 PRESSURE: 39949000 -544.746 -230.036 312.223 -230.036 417.796 -121.498 312.223 -121.498 102.933 GPRESSURE: 39949000 -388.506 24.1992 360.272 -190.885 348.041 -74.2665 350.256 31.6063 109.202 PRESSAVG: 39949000 21.084 -20.8345 35.4047 -20.8345 -74.0555 -16.1959 35.4047 -16.1959 2.111 GPRESSAVG: 39949000 21.6699 -23.1483 33.3966 -19.989 -73.8905 -17.0291 35.4035 -14.6252 1.77903 TIMING: 39949000 CPU: 11661.8, 0.00931829/step Wall: 11661.8, 0.00931829/step, 26.0161 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39949000 1921.4376 10374.2640 6886.1505 85.1039 -81613.0284 770.2285 0.0000 0.0000 24372.5723 -37203.2716 309.7298 -61575.8439 -37027.2342 310.1098 -8.0058 22.9124 350166.7129 -16.9535 -16.8139 PRESSURE: 39949500 -18.3252 70.8814 181.26 70.8814 183.056 -143.643 181.26 -143.643 -195.043 GPRESSURE: 39949500 32.6149 168.044 86.1033 10.6352 187.574 -238.461 304.48 -62.7953 -164.051 PRESSAVG: 39949500 13.0168 -15.1349 -27.8174 -15.1349 30.9451 45.4153 -27.8174 45.4153 18.5934 GPRESSAVG: 39949500 13.0169 -16.1745 -27.3508 -17.2512 31.2943 44.6316 -26.2127 45.8362 19.5023 TIMING: 39949500 CPU: 11666.4, 0.00927066/step Wall: 11666.4, 0.00927066/step, 25.8819 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39949500 1915.2156 10484.7285 6856.5790 84.6362 -81792.7552 941.2924 0.0000 0.0000 24522.9331 -36987.3704 311.6406 -61510.3035 -36809.3773 309.9009 -10.1040 18.7128 350972.9593 20.8518 21.2711 LDB: ============= START OF LOAD BALANCING ============== 11670.7 LDB: ============== END OF LOAD BALANCING =============== 11670.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11670.7 LDB: ============= START OF LOAD BALANCING ============== 11671.1 LDB: Largest compute 898 load 0.041260 is 12.6% of average load 0.328184 LDB: Average compute 0.011238 is 3.4% of average load 0.328184 LDB: TIME 11671.1 LOAD: AVG 0.328184 MAX 0.358628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11671.1 LOAD: AVG 0.328184 MAX 0.358628 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11671.1 LOAD: AVG 0.328184 MAX 0.34596 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11671.1 LDB: =============== DONE WITH MIGRATION ================ 11671.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39950000 WRITING COORDINATES TO RESTART FILE AT STEP 39950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39950000 58.3574 -280.521 93.5685 -280.521 194.46 447.049 93.5685 447.049 189.721 GPRESSURE: 39950000 65.088 -377.754 204.313 -343.691 334.961 320.493 -1.47193 319.439 163.982 PRESSAVG: 39950000 17.779 -54.9409 -28.037 -54.9409 -9.65485 29.8957 -28.037 29.8957 8.92912 GPRESSAVG: 39950000 16.6417 -53.8843 -27.8787 -54.154 -7.16357 28.4377 -31.1241 30.6094 10.0097 TIMING: 39950000 CPU: 11671.1, 0.00933322/step Wall: 11671.1, 0.00933322/step, 26.0552 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39950000 1894.3612 10407.8870 6881.8896 86.8665 -81707.3011 741.0654 0.0000 0.0000 24248.6829 -37446.5486 308.1554 -61695.2315 -37269.1552 309.7614 147.5128 188.0104 350773.1133 5.6844 6.4959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39950000 PRESSURE: 39950500 -67.9545 96.617 -137.724 96.617 374.308 -49.1317 -137.724 -49.1317 -57.0303 GPRESSURE: 39950500 -9.39778 132.788 -67.8108 252.387 412.211 6.20843 -107.132 6.08722 -78.9699 PRESSAVG: 39950500 5.44254 -57.5623 7.51954 -57.5623 -13.2143 33.8899 7.51954 33.8899 -8.18352 GPRESSAVG: 39950500 5.07947 -56.2904 8.3853 -54.8602 -13.5549 33.392 7.42236 33.0882 -9.74139 TIMING: 39950500 CPU: 11675.8, 0.00929985/step Wall: 11675.8, 0.00929985/step, 25.9608 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39950500 1895.0198 10522.0478 6853.6493 86.2202 -81560.1454 679.6290 0.0000 0.0000 24309.0364 -37214.5429 308.9224 -61523.5794 -37032.3341 309.0356 83.1076 107.9478 349089.1800 -5.3184 -6.0723 PRESSURE: 39951000 111.233 113.401 150.815 113.401 212.11 -43.792 150.815 -43.792 -7.95788 GPRESSURE: 39951000 225.433 33.6499 150.209 202.565 246.539 -182.368 -85.5639 -7.34392 -75.3883 PRESSAVG: 39951000 -26.2871 18.4834 -41.5396 18.4834 20.372 -12.4718 -41.5396 -12.4718 2.6624 GPRESSAVG: 39951000 -26.5691 18.7674 -39.8907 21.0524 21.5985 -12.3109 -42.9183 -12.4987 2.65607 TIMING: 39951000 CPU: 11680.4, 0.00924141/step Wall: 11680.4, 0.00924142/step, 25.7964 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39951000 1892.7651 10528.1125 6847.6693 96.2095 -81749.5684 746.8186 0.0000 0.0000 24174.9308 -37463.0626 307.2182 -61637.9934 -37290.6901 308.4925 105.1282 132.1944 349703.2900 -1.0842 -0.7715 LDB: ============= START OF LOAD BALANCING ============== 11685.6 LDB: ============== END OF LOAD BALANCING =============== 11685.6 LDB: =============== DONE WITH MIGRATION ================ 11685.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11686 LDB: Largest compute 454 load 0.040382 is 12.2% of average load 0.330542 LDB: Average compute 0.011319 is 3.4% of average load 0.330542 LDB: TIME 11686 LOAD: AVG 0.330542 MAX 0.353574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11686 LOAD: AVG 0.330542 MAX 0.353574 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11686 LOAD: AVG 0.330542 MAX 0.347988 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11686 LDB: =============== DONE WITH MIGRATION ================ 11686 Info: useSync: 1 useProxySync: 0 PRESSURE: 39951500 23.1037 -307.518 186.88 -307.518 292.204 -9.6102 186.88 -9.6102 -432.28 GPRESSURE: 39951500 -30.9478 -396.656 -20.6422 -192.194 305.159 66.9939 216.042 25.4997 -387.085 PRESSAVG: 39951500 27.5724 -50.9187 -15.9752 -50.9187 9.97536 22.7477 -15.9752 22.7477 11.9891 GPRESSAVG: 39951500 28.0075 -51.8282 -17.5451 -51.7102 10.8771 21.0509 -14.5194 20.7394 10.6433 TIMING: 39951500 CPU: 11685, 0.00925704/step Wall: 11685, 0.00925704/step, 25.8387 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39951500 1930.0645 10427.6489 6914.0758 78.7600 -81504.7870 668.6654 0.0000 0.0000 24415.3095 -37070.2630 310.2729 -61485.5726 -36890.1573 309.7746 -38.9909 -37.6247 350839.6577 16.5123 16.5093 PRESSURE: 39952000 107.364 157.579 -98.8947 157.579 156.213 -333.115 -98.8947 -333.115 -205.912 GPRESSURE: 39952000 56.4287 54.5321 -264.69 56.7792 298.869 -233.345 -265.821 -392.321 -210.814 PRESSAVG: 39952000 -41.1234 5.07564 -27.5073 5.07564 29.8017 76.8623 -27.5073 76.8623 13.6111 GPRESSAVG: 39952000 -40.4767 5.57295 -26.6473 5.58119 29.6051 75.6784 -24.5378 77.363 10.7554 TIMING: 39952000 CPU: 11689.7, 0.00931618/step Wall: 11689.7, 0.00931618/step, 26.0025 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39952000 1883.4026 10462.1759 6880.3959 84.8931 -81436.5629 778.4933 0.0000 0.0000 24418.3068 -36928.8953 310.3110 -61347.2021 -36743.7923 310.4368 19.2216 48.1611 351948.0803 0.7631 -0.0387 PRESSURE: 39952500 46.3047 -255.584 80.942 -255.584 250.85 -300.583 80.942 -300.583 15.3837 GPRESSURE: 39952500 178.793 -198.733 72.7789 -266.5 222.696 -146.894 50.9944 -333.679 -32.5415 PRESSAVG: 39952500 -40.2498 11.4225 37.5589 11.4225 38.5384 -0.224204 37.5589 -0.224203 -20.1061 GPRESSAVG: 39952500 -39.6613 11.4543 37.7008 11.9814 39.7313 -2.07282 36.8808 0.0159553 -19.6104 TIMING: 39952500 CPU: 11694.3, 0.00926479/step Wall: 11694.3, 0.00926479/step, 25.8578 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39952500 1911.3601 10546.0898 6853.3788 91.6681 -81204.1272 638.0168 0.0000 0.0000 24675.1151 -36488.4985 313.5746 -61163.6137 -36304.4283 311.8257 104.1794 122.9824 351894.4542 -7.2725 -6.5134 LDB: ============= START OF LOAD BALANCING ============== 11700.5 LDB: ============== END OF LOAD BALANCING =============== 11700.5 LDB: =============== DONE WITH MIGRATION ================ 11700.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11700.9 LDB: Largest compute 166 load 0.043343 is 13.2% of average load 0.328465 LDB: Average compute 0.011217 is 3.4% of average load 0.328465 LDB: TIME 11700.9 LOAD: AVG 0.328465 MAX 0.357949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11700.9 LOAD: AVG 0.328465 MAX 0.357949 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11700.9 LOAD: AVG 0.328465 MAX 0.3463 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11700.9 LDB: =============== DONE WITH MIGRATION ================ 11700.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39953000 -261.776 209.581 161.894 209.581 -347.226 -112.164 161.894 -112.164 -12.4976 GPRESSURE: 39953000 -293.66 67.6089 111.479 290.326 -226.571 -250.449 215.864 -41.6553 -34.4916 PRESSAVG: 39953000 -99.8894 40.5772 2.4034 40.5772 41.184 -11.3401 2.4034 -11.3401 13.1755 GPRESSAVG: 39953000 -99.939 41.1872 2.73425 39.7348 40.9636 -10.5062 1.98931 -9.58291 14.1161 TIMING: 39953000 CPU: 11699, 0.00934587/step Wall: 11699, 0.00934587/step, 26.0828 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39953000 1893.7614 10470.6881 6868.2103 83.6488 -81113.5663 526.5095 0.0000 0.0000 24457.9226 -36812.8257 310.8145 -61270.7483 -36630.8053 312.3830 -207.1665 -184.9075 351422.4936 -15.1766 -14.9531 PRESSURE: 39953500 -221.623 -78.683 -31.6706 -78.683 -107.648 161.464 -31.6706 161.464 248.953 GPRESSURE: 39953500 -182.025 -109.241 -29.0751 -224.956 -105.163 -9.57526 -123.612 170.193 257.111 PRESSAVG: 39953500 5.37673 -10.8083 -79.3138 -10.8083 19.0851 71.9926 -79.3138 71.9926 2.9573 GPRESSAVG: 39953500 3.37885 -10.6462 -79.9719 -11.3046 20.4179 73.3014 -79.3873 71.1698 3.98566 TIMING: 39953500 CPU: 11703.6, 0.00925758/step Wall: 11703.6, 0.00925758/step, 25.8351 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39953500 1939.7216 10455.5739 6886.6270 109.1335 -81451.8099 523.5610 0.0000 0.0000 24442.2862 -37094.9067 310.6158 -61537.1929 -36919.6526 310.7857 -26.7730 -10.0258 349770.5727 9.1397 9.2608 PRESSURE: 39954000 124.025 -22.6861 139.353 -22.6861 480.932 203.396 139.353 203.396 87.2555 GPRESSURE: 39954000 43.9002 -20.2945 110.707 21.7228 571.526 193.645 295.617 124.163 37.0908 PRESSAVG: 39954000 62.9716 41.5522 -40.8249 41.5522 -13.7672 23.6265 -40.8249 23.6265 8.89286 GPRESSAVG: 39954000 64.1627 44.0403 -41.0395 42.387 -13.4617 23.2461 -40.5889 25.0893 8.27356 TIMING: 39954000 CPU: 11708.2, 0.00925292/step Wall: 11708.2, 0.00925292/step, 25.8208 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39954000 1865.0563 10433.8288 6876.8103 105.8011 -81577.5257 608.6780 0.0000 0.0000 24297.7995 -37389.5518 308.7796 -61687.3513 -37215.1674 310.2031 230.7373 217.5055 349611.2840 19.3658 19.6582 PRESSURE: 39954500 273.187 -103.516 186.982 -103.516 -153.467 233.307 186.982 233.307 -76.5943 GPRESSURE: 39954500 286.965 -75.2835 166.577 -61.9431 -91.4379 190.872 90.1487 150.81 -78.8938 PRESSAVG: 39954500 6.9538 62.2601 -11.5864 62.2601 -0.477928 26.5459 -11.5864 26.5459 -12.0035 GPRESSAVG: 39954500 7.15117 62.0104 -11.705 61.4642 1.14929 25.5334 -12.8477 27.9629 -13.2088 TIMING: 39954500 CPU: 11712.9, 0.00926575/step Wall: 11712.9, 0.00926575/step, 25.8553 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39954500 1904.7950 10425.2406 6839.3997 80.2437 -81418.5933 522.5566 0.0000 0.0000 24474.1836 -37172.1741 311.0211 -61646.3577 -36991.7600 309.1004 14.3753 38.8778 351110.8477 -1.8425 -1.6361 LDB: ============= START OF LOAD BALANCING ============== 11715.3 LDB: ============== END OF LOAD BALANCING =============== 11715.3 LDB: =============== DONE WITH MIGRATION ================ 11715.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11715.7 LDB: Largest compute 454 load 0.040348 is 12.3% of average load 0.327876 LDB: Average compute 0.011237 is 3.4% of average load 0.327876 LDB: TIME 11715.7 LOAD: AVG 0.327876 MAX 0.354785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11715.7 LOAD: AVG 0.327876 MAX 0.354785 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11715.7 LOAD: AVG 0.327876 MAX 0.345633 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11715.7 LDB: =============== DONE WITH MIGRATION ================ 11715.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39955000 WRITING COORDINATES TO RESTART FILE AT STEP 39955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39955000 678.511 357.378 289.371 357.378 304.797 -172.916 289.371 -172.916 99.8479 GPRESSURE: 39955000 657.477 102.92 345.163 220.635 384.793 -91.6461 276.254 -241.265 46.0131 PRESSAVG: 39955000 40.8348 24.827 -11.4504 24.827 -30.6565 -7.06134 -11.4504 -7.06134 1.45378 GPRESSAVG: 39955000 39.6179 26.2655 -11.1899 26.5839 -31.4608 -7.56497 -10.0587 -7.18758 1.79822 TIMING: 39955000 CPU: 11717.5, 0.00930465/step Wall: 11717.5, 0.00930465/step, 25.9626 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39955000 1894.6766 10408.9834 6847.8083 87.9331 -81620.7238 557.8542 0.0000 0.0000 24665.6628 -37157.8054 313.4545 -61823.4682 -36976.1154 310.3327 361.0517 362.7612 348354.7249 3.8773 3.3184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39955000 PRESSURE: 39955500 137.818 -203.211 -172.744 -203.211 241.901 -227.43 -172.744 -227.43 446.132 GPRESSURE: 39955500 236.409 -223.202 -219.439 -151.097 190.174 -237.611 -135.557 -120.356 387.57 PRESSAVG: 39955500 3.37317 -74.8813 -27.1998 -74.8813 -35.212 -27.7225 -27.1998 -27.7225 -26.2008 GPRESSAVG: 39955500 4.4845 -75.5156 -26.0007 -74.5549 -34.8062 -27.677 -27.3646 -28.6053 -26.759 TIMING: 39955500 CPU: 11722.1, 0.00926497/step Wall: 11722.1, 0.00926497/step, 25.8505 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39955500 1908.7569 10566.2197 6799.4569 96.4229 -81482.7820 715.8799 0.0000 0.0000 24441.5117 -36954.5341 310.6059 -61396.0458 -36772.8392 310.6462 275.2835 271.3844 349324.1447 -19.3465 -19.0269 PRESSURE: 39956000 -44.7157 -241.451 251.411 -241.451 -220.564 90.6937 251.411 90.6937 -378.656 GPRESSURE: 39956000 -59.6602 -224.304 84.277 -196.254 -216.215 -80.7923 93.219 249.983 -262.994 PRESSAVG: 39956000 5.61551 -26.1392 2.78637 -26.1392 -27.9257 -22.5458 2.78637 -22.5458 10.1517 GPRESSAVG: 39956000 5.7865 -25.9945 3.91878 -26.5276 -30.2763 -24.0072 3.00664 -21.9734 10.8612 TIMING: 39956000 CPU: 11726.8, 0.00932508/step Wall: 11726.8, 0.00932508/step, 26.017 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39956000 1958.0246 10461.3900 6859.4237 91.0508 -81387.9795 552.4822 0.0000 0.0000 24378.4253 -37087.1829 309.8042 -61465.6082 -36906.8209 311.1651 -214.6450 -179.6229 350561.3061 -4.0528 -4.5429 LDB: ============= START OF LOAD BALANCING ============== 11730.2 LDB: ============== END OF LOAD BALANCING =============== 11730.2 LDB: =============== DONE WITH MIGRATION ================ 11730.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11730.6 LDB: Largest compute 3381 load 0.041032 is 12.4% of average load 0.330286 LDB: Average compute 0.011253 is 3.4% of average load 0.330286 LDB: TIME 11730.6 LOAD: AVG 0.330286 MAX 0.356935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11730.6 LOAD: AVG 0.330286 MAX 0.356935 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11730.6 LOAD: AVG 0.330286 MAX 0.347116 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11730.6 LDB: =============== DONE WITH MIGRATION ================ 11730.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39956500 -223.596 23.3668 -34.5264 23.3668 261.1 -84.3858 -34.5264 -84.3858 212.55 GPRESSURE: 39956500 -51.9407 -277.889 -45.0313 -23.8947 193.762 94.1487 -72.2827 -93.1309 140.328 PRESSAVG: 39956500 13.0484 0.493023 -7.21881 0.493023 1.40527 -29.432 -7.21881 -29.432 -5.99336 GPRESSAVG: 39956500 13.7578 -0.224169 -9.68106 -1.36905 2.27064 -28.1594 -5.69792 -30.8916 -6.38284 TIMING: 39956500 CPU: 11731.5, 0.00930587/step Wall: 11731.5, 0.00930587/step, 25.9621 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39956500 1878.1589 10434.7601 6975.7014 87.4805 -80973.8334 461.3481 0.0000 0.0000 24408.6946 -36727.6899 310.1889 -61136.3844 -36545.0126 310.3839 83.3514 94.0499 350713.7425 2.8201 3.2152 PRESSURE: 39957000 505.098 180.486 59.5022 180.486 302.88 315.22 59.5022 315.22 224.771 GPRESSURE: 39957000 430 195.459 23.8828 44.3497 464.9 252.878 -3.61443 438.374 264.557 PRESSAVG: 39957000 -32.9867 -62.2075 -37.0777 -62.2075 31.114 6.11913 -37.0777 6.11913 13.4943 GPRESSAVG: 39957000 -31.7894 -61.2821 -35.4974 -63.5359 29.9383 4.73761 -38.3421 7.44402 13.2092 TIMING: 39957000 CPU: 11736.1, 0.00930451/step Wall: 11736.1, 0.00930451/step, 25.957 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39957000 1913.7796 10434.7266 6850.4692 81.9798 -81300.8383 589.6035 0.0000 0.0000 24492.1300 -36938.1496 311.2492 -61430.2796 -36762.0877 311.0375 344.2497 386.4855 349747.7989 3.8739 3.7860 PRESSURE: 39957500 159.505 -153.178 306.781 -153.178 -184.451 393.165 306.781 393.165 1199.49 GPRESSURE: 39957500 321.5 -345.871 228.29 -129.976 -164.158 495.354 144.216 322.673 1063.29 PRESSAVG: 39957500 -19.6652 -39.591 -74.5467 -39.591 12.6373 31.3566 -74.5467 31.3566 4.55082 GPRESSAVG: 39957500 -19.7502 -40.636 -74.7356 -39.4695 12.1766 32.1869 -77.2517 29.5982 4.67599 TIMING: 39957500 CPU: 11740.8, 0.00932294/step Wall: 11740.8, 0.00932294/step, 26.0071 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39957500 1867.3623 10403.7730 6880.0329 84.8437 -81416.3731 746.9262 0.0000 0.0000 24446.6464 -36986.7886 310.6712 -61433.4351 -36818.3014 310.7623 391.5158 406.8761 349225.9324 -0.8257 -0.9659 LDB: ============= START OF LOAD BALANCING ============== 11745.1 LDB: ============== END OF LOAD BALANCING =============== 11745.1 LDB: =============== DONE WITH MIGRATION ================ 11745.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11745.5 LDB: Largest compute 3319 load 0.041075 is 12.5% of average load 0.329105 LDB: Average compute 0.011274 is 3.4% of average load 0.329105 LDB: TIME 11745.5 LOAD: AVG 0.329105 MAX 0.369856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11745.5 LOAD: AVG 0.329105 MAX 0.369856 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11745.5 LOAD: AVG 0.329105 MAX 0.346145 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11745.5 LDB: =============== DONE WITH MIGRATION ================ 11745.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39958000 -416.282 -27.6201 206.865 -27.6201 -801.268 74.5623 206.865 74.5623 235.991 GPRESSURE: 39958000 -340.478 92.976 182.045 8.27849 -749.101 -83.5533 101.349 25.4117 204.638 PRESSAVG: 39958000 32.9407 -57.9268 -32.1645 -57.9268 -18.8299 -2.05427 -32.1645 -2.05427 2.6229 GPRESSAVG: 39958000 32.4741 -56.9801 -31.7298 -58.9068 -18.5408 -0.853832 -29.6964 -0.271861 1.88779 TIMING: 39958000 CPU: 11745.4, 0.00936271/step Wall: 11745.4, 0.00936271/step, 26.1168 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39958000 1847.1638 10456.9122 6858.0586 94.9223 -80989.5742 359.6140 0.0000 0.0000 24396.3608 -36976.5425 310.0321 -61372.9033 -36791.1809 310.4361 -327.1866 -294.9801 349905.4368 5.5779 5.2737 PRESSURE: 39958500 186.234 69.533 158.159 69.533 -278.183 88.6955 158.159 88.6955 -97.686 GPRESSURE: 39958500 174.103 -10.2516 229.066 70.2513 -192.669 179.698 102.045 4.56397 -77.6135 PRESSAVG: 39958500 44.2358 34.8602 41.944 34.8602 -29.854 13.1082 41.944 13.1082 20.5864 GPRESSAVG: 39958500 46.227 35.3281 40.9317 32.0484 -30.5846 11.7055 40.0792 12.8221 20.0668 TIMING: 39958500 CPU: 11750.1, 0.009273/step Wall: 11750.1, 0.009273/step, 25.8652 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39958500 1845.5023 10541.4309 6876.4047 99.6685 -81906.6827 910.4308 0.0000 0.0000 24529.0715 -37104.1742 311.7186 -61633.2456 -36933.2863 310.6388 -63.2116 -32.0599 350079.1889 11.6561 11.9031 PRESSURE: 39959000 -273.831 -181.583 -136.372 -181.583 -368.958 14.6928 -136.372 14.6928 -778.142 GPRESSURE: 39959000 -441.472 0.661027 -5.78657 -328.612 -204.247 -150.803 -274.376 67.3477 -625.56 PRESSAVG: 39959000 53.819 -57.8208 3.90476 -57.8208 -86.3083 -11.055 3.90476 -11.055 -0.0475429 GPRESSAVG: 39959000 54.3042 -57.6917 5.51886 -57.8407 -86.5961 -10.1579 4.40483 -11.5977 0.182416 TIMING: 39959000 CPU: 11754.7, 0.00926618/step Wall: 11754.7, 0.00926618/step, 25.8449 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39959000 1979.2122 10376.3923 6845.3774 81.1517 -81374.8506 570.6402 0.0000 0.0000 24370.8667 -37151.2101 309.7081 -61522.0768 -36977.2532 309.8590 -473.6434 -423.7597 350447.5586 -10.8456 -10.7032 LDB: ============= START OF LOAD BALANCING ============== 11759.9 LDB: ============== END OF LOAD BALANCING =============== 11759.9 LDB: =============== DONE WITH MIGRATION ================ 11759.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11760.3 LDB: Largest compute 166 load 0.042445 is 12.9% of average load 0.329703 LDB: Average compute 0.011288 is 3.4% of average load 0.329703 LDB: TIME 11760.3 LOAD: AVG 0.329703 MAX 0.351231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11760.3 LOAD: AVG 0.329703 MAX 0.351231 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11760.3 LOAD: AVG 0.329703 MAX 0.347596 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11760.3 LDB: =============== DONE WITH MIGRATION ================ 11760.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39959500 267.578 -15.9921 -438.354 -15.9921 -67.8522 385.406 -438.354 385.406 -299.202 GPRESSURE: 39959500 167.547 -6.92507 -340.86 -50.6962 -27.6389 329.226 -311.723 322.019 -247.697 PRESSAVG: 39959500 94.5097 -22.9871 -60.4465 -22.9871 -28.6438 -40.0437 -60.4465 -40.0437 5.36582 GPRESSAVG: 39959500 94.3697 -25.8362 -60.923 -21.3856 -28.3441 -40.0241 -60.4396 -39.5622 5.79967 TIMING: 39959500 CPU: 11759.4, 0.00927/step Wall: 11759.4, 0.00927/step, 25.8543 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39959500 1959.2117 10511.7536 6910.2693 95.0844 -81554.4132 634.7707 0.0000 0.0000 24425.4285 -37017.8950 310.4015 -61443.3235 -36844.2291 310.8077 -33.1586 -35.9299 348909.8034 23.7439 23.9418 PRESSURE: 39960000 -310.178 -45.6664 367.931 -45.6664 -19.0401 -178.032 367.931 -178.032 -613.496 GPRESSURE: 39960000 -298.806 -4.08129 375.925 69.3933 -124.04 -170.007 48.9918 -193.627 -426.705 PRESSAVG: 39960000 39.0225 -29.6968 -36.6837 -29.6968 2.41908 23.2764 -36.6837 23.2764 -4.08808 GPRESSAVG: 39960000 39.1141 -29.0649 -37.2291 -31.3631 2.49203 19.8796 -36.5524 24.3501 -4.19785 TIMING: 39960000 CPU: 11764, 0.00929518/step Wall: 11764, 0.00929518/step, 25.9232 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39960000 1963.0419 10406.9019 6842.1653 86.1777 -81441.4042 553.3138 0.0000 0.0000 24247.9652 -37341.8383 308.1463 -61589.8035 -37164.4838 309.6350 -314.2380 -283.1838 349774.9892 12.4512 12.4694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39960000 WRITING COORDINATES TO DCD FILE AT STEP 39960000 WRITING COORDINATES TO RESTART FILE AT STEP 39960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39960500 1249.92 266.651 277.434 266.651 222.349 -328.156 277.434 -328.156 515.386 GPRESSURE: 39960500 1109.5 157.923 265.353 71.5811 329.628 -466.837 65.5761 -248.004 636.516 PRESSAVG: 39960500 -61.9451 45.0187 39.8962 45.0187 -28.4058 38.7353 39.8962 38.7353 37.1541 GPRESSAVG: 39960500 -61.3037 44.6164 39.187 44.4092 -28.9576 38.8528 39.9724 36.8907 35.6895 TIMING: 39960500 CPU: 11768.6, 0.00927086/step Wall: 11768.6, 0.00927086/step, 25.8541 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39960500 1884.0107 10371.6654 6873.0084 87.3921 -81379.0037 770.6320 0.0000 0.0000 24297.2684 -37095.0267 308.7728 -61392.2951 -36909.1757 309.5865 662.5503 691.8828 350207.6690 -17.7322 -18.1906 LDB: ============= START OF LOAD BALANCING ============== 11774.8 LDB: ============== END OF LOAD BALANCING =============== 11774.8 LDB: =============== DONE WITH MIGRATION ================ 11774.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11775.2 LDB: Largest compute 3020 load 0.041983 is 12.7% of average load 0.330106 LDB: Average compute 0.011264 is 3.4% of average load 0.330106 LDB: TIME 11775.2 LOAD: AVG 0.330106 MAX 0.356558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11775.2 LOAD: AVG 0.330106 MAX 0.356558 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11775.2 LOAD: AVG 0.330106 MAX 0.347823 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11775.2 LDB: =============== DONE WITH MIGRATION ================ 11775.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39961000 -436.71 21.0187 -85.1123 21.0187 179.864 317.459 -85.1123 317.459 -385.878 GPRESSURE: 39961000 -255.704 72.8143 90.1431 -155.091 140.52 422.289 -161.298 251.439 -481.511 PRESSAVG: 39961000 -17.6408 49.9453 62.3408 49.9453 6.89511 16.8112 62.3408 16.8112 -29.4348 GPRESSAVG: 39961000 -16.5365 48.8183 64.5149 49.9073 6.14322 17.6454 61.6183 17.6839 -29.2115 TIMING: 39961000 CPU: 11773.3, 0.00927082/step Wall: 11773.3, 0.00927082/step, 25.8527 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39961000 1919.3930 10326.9817 6888.9026 98.2391 -81186.6274 542.6814 0.0000 0.0000 24565.8172 -36844.6124 312.1856 -61410.4296 -36659.7595 309.9563 -214.2411 -198.8985 349746.3087 -13.3935 -13.2016 PRESSURE: 39961500 304.946 220.828 67.8019 220.828 301.805 -31.0919 67.8019 -31.0919 275.435 GPRESSURE: 39961500 163.08 354.618 106.095 187.38 346.14 26.847 -116.811 -15.7966 394.911 PRESSAVG: 39961500 25.3758 54.1043 -30.0148 54.1043 15.4156 11.2729 -30.0148 11.2729 8.8517 GPRESSAVG: 39961500 23.9799 54.9505 -30.5551 52.62 17.8065 10.9463 -30.2225 10.9952 9.59131 TIMING: 39961500 CPU: 11777.9, 0.00922899/step Wall: 11777.9, 0.00922899/step, 25.7348 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39961500 1880.2509 10373.6457 6921.3430 78.4825 -81270.3635 762.4976 0.0000 0.0000 24325.1224 -36929.0214 309.1268 -61254.1438 -36752.0208 310.8720 294.0616 301.3768 350518.2952 16.5477 17.1259 PRESSURE: 39962000 88.5526 87.3964 -328.831 87.3964 -170.112 0.223179 -328.831 0.223179 -108.446 GPRESSURE: 39962000 177.214 49.8753 -384.987 -45.6286 -21.5268 19.0624 -141.147 -166.808 -282.794 PRESSAVG: 39962000 -40.8808 -5.40641 26.0217 -5.40641 65.8444 76.4244 26.0217 76.4244 -0.739253 GPRESSAVG: 39962000 -40.2906 -3.26048 27.5002 -7.81955 65.2659 75.8401 27.5557 76.855 -1.45534 TIMING: 39962000 CPU: 11782.6, 0.00933398/step Wall: 11782.6, 0.00933398/step, 26.0263 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39962000 1922.5845 10473.2737 6874.1845 84.5292 -81389.8723 691.3832 0.0000 0.0000 24358.8694 -36985.0478 309.5557 -61343.9172 -36816.3439 309.6809 -63.3353 -42.3689 349464.0664 8.0748 7.8400 PRESSURE: 39962500 315.536 2.71592 306.605 2.71592 -33.554 -352.124 306.605 -352.124 -298.576 GPRESSURE: 39962500 205.222 64.3411 308.062 14.8968 75.0449 -245.933 458.874 -219.108 -314.166 PRESSAVG: 39962500 -11.3098 -17.3732 16.5722 -17.3732 35.2519 56.1903 16.5722 56.1903 -1.7399 GPRESSAVG: 39962500 -10.7834 -18.9729 17.099 -15.6415 35.6562 56.7916 16.3316 55.6332 -2.54733 TIMING: 39962500 CPU: 11787.2, 0.00932437/step Wall: 11787.2, 0.00932437/step, 25.9982 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39962500 1904.2182 10559.1177 6867.3969 71.5155 -81594.7422 929.1877 0.0000 0.0000 24406.2307 -36857.0757 310.1576 -61263.3063 -36679.8165 310.6014 -5.5316 -11.2997 350710.5760 7.4007 7.4418 LDB: ============= START OF LOAD BALANCING ============== 11789.7 LDB: ============== END OF LOAD BALANCING =============== 11789.7 LDB: =============== DONE WITH MIGRATION ================ 11789.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11790 LDB: Largest compute 1884 load 0.042052 is 12.8% of average load 0.329764 LDB: Average compute 0.011259 is 3.4% of average load 0.329764 LDB: TIME 11790.1 LOAD: AVG 0.329764 MAX 0.360306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11790.1 LOAD: AVG 0.329764 MAX 0.360306 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11790.1 LOAD: AVG 0.329764 MAX 0.347517 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11790.1 LDB: =============== DONE WITH MIGRATION ================ 11790.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39963000 135.895 133.606 -10.8225 133.606 29.3268 -29.8158 -10.8225 -29.8158 482.122 GPRESSURE: 39963000 54.4929 134.013 35.6388 135.899 211.724 -197.541 153.682 96.2447 426.959 PRESSAVG: 39963000 26.4486 14.1076 -58.0632 14.1076 6.78098 31.5034 -58.0632 31.5034 22.2581 GPRESSAVG: 39963000 24.9961 12.9344 -60.2275 12.5009 4.00958 29.8377 -58.4421 31.2806 23.3526 TIMING: 39963000 CPU: 11791.9, 0.00931062/step Wall: 11791.9, 0.00931062/step, 25.9585 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39963000 1865.5752 10336.0825 6880.1776 98.0478 -81225.5672 541.0522 0.0000 0.0000 24402.5521 -37102.0797 310.1108 -61504.6318 -36920.1199 311.1373 215.7812 231.0585 349371.5214 18.4959 17.4527 PRESSURE: 39963500 -9.61076 -250.632 19.7251 -250.632 -95.6316 95.2542 19.7251 95.2542 -598.488 GPRESSURE: 39963500 -198.729 -69.2934 43.5739 -210.32 -25.0191 243.648 111 307.228 -464.84 PRESSAVG: 39963500 11.9292 11.4174 -26.8341 11.4174 -25.2732 78.145 -26.8341 78.145 28.4747 GPRESSAVG: 39963500 10.3002 10.4164 -27.9708 12.4097 -24.4995 77.4293 -27.2247 77.4034 28.3029 TIMING: 39963500 CPU: 11796.5, 0.0093103/step Wall: 11796.5, 0.0093103/step, 25.9563 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39963500 1905.1478 10514.1137 6856.6788 78.2682 -81120.4613 370.4494 0.0000 0.0000 24485.6631 -36910.1403 311.1670 -61395.8034 -36734.1502 311.5213 -234.5768 -229.5292 350723.5165 5.0435 4.7012 PRESSURE: 39964000 -388.773 252.247 238.56 252.247 -718.066 148.014 238.56 148.014 -338.44 GPRESSURE: 39964000 -532.007 152.555 343.292 220.891 -650.239 98.0434 59.4394 156.457 -280.377 PRESSAVG: 39964000 49.2063 45.9465 3.06796 45.9465 -34.615 42.1023 3.06796 42.1023 -15.0077 GPRESSAVG: 39964000 50.5361 46.7668 4.06702 47.7957 -36.1658 42.2095 0.865149 42.8152 -17.0048 TIMING: 39964000 CPU: 11801.2, 0.00929384/step Wall: 11801.2, 0.00929384/step, 25.9092 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39964000 1893.7608 10439.0582 6900.6192 101.0555 -81159.6995 440.4965 0.0000 0.0000 24369.4651 -37015.2442 309.6903 -61384.7093 -36833.6624 310.3053 -481.7596 -487.5407 349899.7112 -0.1388 -0.8782 LDB: ============= START OF LOAD BALANCING ============== 11804.6 LDB: ============== END OF LOAD BALANCING =============== 11804.6 LDB: =============== DONE WITH MIGRATION ================ 11804.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11804.9 LDB: Largest compute 1316 load 0.041922 is 12.7% of average load 0.330343 LDB: Average compute 0.011267 is 3.4% of average load 0.330343 LDB: TIME 11804.9 LOAD: AVG 0.330343 MAX 0.362501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11804.9 LOAD: AVG 0.330343 MAX 0.362501 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11804.9 LOAD: AVG 0.330343 MAX 0.348176 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11804.9 LDB: =============== DONE WITH MIGRATION ================ 11804.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39964500 22.3328 -117.585 166.444 -117.585 177.186 14.8982 166.444 14.8982 -448.18 GPRESSURE: 39964500 100.805 -235.675 50.2098 -139.713 143.849 78.1393 230.054 104.668 -401.18 PRESSAVG: 39964500 39.6771 20.4161 -19.0638 20.4161 -13.9015 17.5546 -19.0638 17.5546 -3.72062 GPRESSAVG: 39964500 40.0941 20.7893 -19.0481 19.5354 -15.1661 18.0576 -18.6773 17.923 -3.06269 TIMING: 39964500 CPU: 11805.8, 0.00931379/step Wall: 11805.8, 0.00931379/step, 25.9635 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39964500 1926.5589 10447.0618 6893.1196 89.8787 -81318.3289 648.5291 0.0000 0.0000 24188.6223 -37124.5588 307.3922 -61313.1810 -36954.6368 310.0637 -82.8870 -52.1752 349360.3386 7.3517 7.2884 WRITING COORDINATES TO DCD FILE AT STEP 39965000 WRITING COORDINATES TO RESTART FILE AT STEP 39965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39965000 466.545 410.777 152.947 410.777 196.188 81.1901 152.947 81.1901 -182.65 GPRESSURE: 39965000 450.454 500.05 279.656 320.019 240.139 83.751 106.883 167.723 -187.927 PRESSAVG: 39965000 -44.2339 48.4827 105.186 48.4827 42.7578 -51.821 105.186 -51.821 -24.3138 GPRESSAVG: 39965000 -44.9612 46.9156 105.222 47.0185 43.7663 -51.7061 106.034 -51.1777 -23.5457 TIMING: 39965000 CPU: 11810.5, 0.00932883/step Wall: 11810.5, 0.00932883/step, 26.0041 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39965000 1863.4371 10397.5580 6874.0341 92.4419 -81514.9640 620.5465 0.0000 0.0000 24498.4222 -37168.5242 311.3291 -61666.9464 -36988.5840 310.0866 160.0277 167.5553 350780.7500 -8.5966 -8.2469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39965000 PRESSURE: 39965500 158.436 191.38 -220.7 191.38 301.407 -144.678 -220.7 -144.678 446.619 GPRESSURE: 39965500 112.145 176.803 -319.054 152.734 388.672 -85.1455 -205.904 -232.056 434.353 PRESSAVG: 39965500 42.5994 77.4843 3.58261 77.4843 17.147 -9.86948 3.58261 -9.86948 25.1332 GPRESSAVG: 39965500 43.294 76.5327 2.80328 80.1081 18.1194 -10.1912 3.22428 -9.99404 24.9914 TIMING: 39965500 CPU: 11815.2, 0.00931938/step Wall: 11815.2, 0.00931938/step, 25.9765 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39965500 1893.8020 10351.9459 6899.1341 93.4879 -81499.0795 598.5626 0.0000 0.0000 24367.0631 -37295.0840 309.6598 -61662.1470 -37118.9073 309.6275 302.1543 311.7231 349640.4862 28.2932 28.8016 LDB: ============= START OF LOAD BALANCING ============== 11819.5 LDB: ============== END OF LOAD BALANCING =============== 11819.5 LDB: =============== DONE WITH MIGRATION ================ 11819.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11819.9 LDB: Largest compute 898 load 0.043124 is 13.1% of average load 0.330178 LDB: Average compute 0.011270 is 3.4% of average load 0.330178 LDB: TIME 11819.9 LOAD: AVG 0.330178 MAX 0.354738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11819.9 LOAD: AVG 0.330178 MAX 0.354738 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11819.9 LOAD: AVG 0.330178 MAX 0.347839 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11819.9 LDB: =============== DONE WITH MIGRATION ================ 11819.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39966000 298.679 82.7595 -5.22727 82.7595 392.919 -254.221 -5.22727 -254.221 -108.75 GPRESSURE: 39966000 432.807 159.85 4.84535 19.0237 173.28 -125.15 -75.358 -166.673 -7.7768 PRESSAVG: 39966000 61.1326 93.1665 -38.9882 93.1665 30.9367 23.9735 -38.9882 23.9735 -37.1016 GPRESSAVG: 39966000 61.5306 94.6716 -37.1752 93.0854 31.2858 23.5086 -39.2019 24.8639 -36.6287 TIMING: 39966000 CPU: 11819.8, 0.0093359/step Wall: 11819.8, 0.0093359/step, 26.0212 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39966000 1897.0030 10511.6810 6867.6871 88.4560 -81091.2331 505.7125 0.0000 0.0000 24416.7668 -36803.9267 310.2914 -61220.6935 -36630.4012 310.0503 194.2828 199.4367 349553.1457 18.3226 18.7292 PRESSURE: 39966500 -107.131 13.8545 -197.265 13.8545 -240.899 -329.615 -197.265 -329.615 63.8094 GPRESSURE: 39966500 69.1816 77.8657 -245.925 3.67725 -232.778 -371.453 -13.9295 -227.735 -99.5407 PRESSAVG: 39966500 21.9777 -6.96945 -2.36675 -6.96945 -4.30324 10.8919 -2.36675 10.8919 19.272 GPRESSAVG: 39966500 20.891 -5.23085 -4.42031 -6.29027 -1.73761 11.1929 -3.38059 10.7128 18.6306 TIMING: 39966500 CPU: 11824.5, 0.00927/step Wall: 11824.5, 0.00927/step, 25.8363 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39966500 1930.1832 10469.7176 6851.3931 83.2839 -81500.4310 730.1822 0.0000 0.0000 24551.5721 -36884.0989 312.0046 -61435.6710 -36705.6017 311.5668 -94.7403 -87.7123 350512.1881 12.3155 12.5947 PRESSURE: 39967000 -178.751 73.5734 6.47376 73.5734 135.429 -444.834 6.47376 -444.834 -97.0106 GPRESSURE: 39967000 -120.56 -36.0304 -81.6274 159.224 219.667 -470.56 -91.4627 -479.652 -122.474 PRESSAVG: 39967000 -58.6325 40.4359 16.1182 40.4359 8.84554 -16.0432 16.1182 -16.0432 -6.73415 GPRESSAVG: 39967000 -57.6498 39.5277 16.6682 39.7069 10.0767 -14.1069 15.1919 -15.8244 -8.04612 TIMING: 39967000 CPU: 11829.1, 0.00928941/step Wall: 11829.1, 0.00928941/step, 25.8891 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39967000 1955.7765 10595.4650 6817.5874 97.1598 -81568.3052 659.6404 0.0000 0.0000 24403.8301 -37038.8459 310.1270 -61442.6761 -36868.1072 311.6265 -46.7774 -7.7889 349915.3245 -18.8404 -18.5398 LDB: ============= START OF LOAD BALANCING ============== 11834.3 LDB: ============== END OF LOAD BALANCING =============== 11834.4 LDB: =============== DONE WITH MIGRATION ================ 11834.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11834.7 LDB: Largest compute 898 load 0.044161 is 13.4% of average load 0.329831 LDB: Average compute 0.011270 is 3.4% of average load 0.329831 LDB: TIME 11834.7 LOAD: AVG 0.329831 MAX 0.360039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11834.7 LOAD: AVG 0.329831 MAX 0.360039 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11834.7 LOAD: AVG 0.329831 MAX 0.347688 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11834.7 LDB: =============== DONE WITH MIGRATION ================ 11834.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39967500 -24.7148 54.6171 455.451 54.6171 -5.60095 -218.144 455.451 -218.144 230.86 GPRESSURE: 39967500 48.131 203.785 369.351 154.256 115.671 -269.357 365.268 -165.202 117.289 PRESSAVG: 39967500 11.1336 -12.5231 13.4837 -12.5231 -17.187 -16.0173 13.4837 -16.0173 2.93609 GPRESSAVG: 39967500 11.0468 -13.1121 12.5416 -11.918 -17.2399 -16.7296 12.7604 -16.7623 2.1589 TIMING: 39967500 CPU: 11833.8, 0.0093393/step Wall: 11833.8, 0.0093393/step, 26.0268 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39967500 1928.2308 10467.3902 6910.3246 90.7824 -81536.1608 787.7553 0.0000 0.0000 24601.9949 -36749.6826 312.6454 -61351.6774 -36572.7181 311.4206 66.8480 93.6970 350075.3858 -1.0391 -1.3447 PRESSURE: 39968000 -107.643 -0.370849 283.228 -0.370849 -451.464 177.245 283.228 177.245 -435.399 GPRESSURE: 39968000 -94.5735 168.956 179.908 75.2659 -565.348 178.99 41.3061 -254.339 -390.008 PRESSAVG: 39968000 -17.0923 1.75037 65.39 1.75037 17.565 41.5356 65.39 41.5356 -15.7155 GPRESSAVG: 39968000 -17.3095 0.218755 65.723 3.19801 17.6734 43.1268 64.9215 40.3472 -16.3431 TIMING: 39968000 CPU: 11838.5, 0.00939285/step Wall: 11838.5, 0.00939285/step, 26.1747 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39968000 1930.2681 10585.1749 6895.5479 91.8368 -81424.9550 589.8923 0.0000 0.0000 24388.5092 -36943.7257 309.9323 -61332.2350 -36762.6327 311.3962 -331.5021 -349.9764 350226.6058 -5.0809 -5.3264 PRESSURE: 39968500 69.6926 -62.7293 -75.7096 -62.7293 270.186 -272.06 -75.7096 -272.06 402.461 GPRESSURE: 39968500 96.9743 -21.24 -128.001 30.7629 208.353 -358.599 119.068 16.9137 381.533 PRESSAVG: 39968500 -16.5474 -15.8713 16.4268 -15.8713 -21.6822 -28.5853 16.4268 -28.5853 23.0633 GPRESSAVG: 39968500 -16.6418 -15.1385 17.0209 -13.9824 -21.6281 -31.612 16.2147 -28.4458 23.3621 TIMING: 39968500 CPU: 11843.1, 0.00931865/step Wall: 11843.1, 0.00931865/step, 25.9667 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39968500 1899.9884 10380.5279 6855.9711 86.5570 -81415.5585 650.7335 0.0000 0.0000 24676.1110 -36865.6696 313.5872 -61541.7805 -36677.3922 311.2463 247.4466 228.9536 349262.0009 -5.0554 -4.9692 LDB: ============= START OF LOAD BALANCING ============== 11849.3 LDB: ============== END OF LOAD BALANCING =============== 11849.3 LDB: =============== DONE WITH MIGRATION ================ 11849.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11849.7 LDB: Largest compute 1884 load 0.041920 is 12.7% of average load 0.330049 LDB: Average compute 0.011265 is 3.4% of average load 0.330049 LDB: TIME 11849.7 LOAD: AVG 0.330049 MAX 0.358771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11849.7 LOAD: AVG 0.330049 MAX 0.358771 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11849.7 LOAD: AVG 0.330049 MAX 0.347529 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11849.7 LDB: =============== DONE WITH MIGRATION ================ 11849.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39969000 -372.152 32.4909 -180.29 32.4909 -644.468 158.421 -180.29 158.421 -438.965 GPRESSURE: 39969000 -468.562 -84.6561 -148.225 228.612 -519.298 207.358 -143.962 361.611 -377.013 PRESSAVG: 39969000 -0.330765 49.4543 -11.7144 49.4543 13.4485 -17.856 -11.7144 -17.856 3.29308 GPRESSAVG: 39969000 -0.125524 48.2605 -13.0887 48.5237 13.9449 -16.8682 -12.0399 -18.7128 3.04869 TIMING: 39969000 CPU: 11847.8, 0.00938604/step Wall: 11847.8, 0.00938604/step, 26.1532 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39969000 1928.3070 10439.2458 6920.5276 104.4697 -81404.3473 498.6480 0.0000 0.0000 24511.7662 -37001.3829 311.4987 -61513.1491 -36824.0604 310.4366 -485.1952 -454.9578 350745.7013 5.4703 5.6227 PRESSURE: 39969500 -252.366 63.7155 160.797 63.7155 -422.28 -303.222 160.797 -303.222 -483.254 GPRESSURE: 39969500 -241.858 41.6745 67.2048 29.0495 -430.39 -403.831 150.743 6.85488 -366.219 PRESSAVG: 39969500 -4.16481 10.3077 19.118 10.3077 17.7057 -0.815297 19.118 -0.815297 12.3751 GPRESSAVG: 39969500 -4.25523 9.57301 20.2745 9.86148 18.93 0.596917 17.1548 -0.156678 13.4701 TIMING: 39969500 CPU: 11852.5, 0.00933004/step Wall: 11852.5, 0.00933003/step, 25.9958 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39969500 1972.4307 10556.6760 6868.8699 96.4469 -81140.3674 461.5029 0.0000 0.0000 24374.3705 -36810.0706 309.7527 -61184.4410 -36637.3213 310.8612 -385.9663 -346.1556 350201.4672 8.6387 9.3816 WRITING COORDINATES TO DCD FILE AT STEP 39970000 WRITING COORDINATES TO RESTART FILE AT STEP 39970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39970000 -323.02 421.192 -218.658 421.192 -7.61842 -50.8332 -218.658 -50.8332 395.478 GPRESSURE: 39970000 -223.957 552.463 -209.841 462.793 153.586 -18.8887 -321.178 -167.773 291.543 PRESSAVG: 39970000 62.3792 -2.9146 -63.1746 -2.9146 -32.6564 -26.8057 -63.1746 -26.8057 -3.79458 GPRESSAVG: 39970000 62.1595 -2.00873 -60.4209 -1.76344 -32.1312 -28.3471 -62.8298 -26.5325 -4.63631 TIMING: 39970000 CPU: 11857.1, 0.00933238/step Wall: 11857.1, 0.00933238/step, 26.001 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39970000 1888.4572 10527.7776 6926.9201 103.5611 -81443.4636 643.6431 0.0000 0.0000 24389.6598 -36963.4446 309.9470 -61353.1044 -36790.7901 310.6696 21.6133 73.7238 348960.3505 8.6427 8.4640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39970000 PRESSURE: 39970500 247.161 60.9136 138.655 60.9136 15.8066 -508.759 138.655 -508.759 -147.818 GPRESSURE: 39970500 119.936 138.565 105.592 -88.7031 60.9433 -449.401 13.2782 -625.088 -25.0228 PRESSAVG: 39970500 43.7137 7.27619 -17.5215 7.27619 25.3412 -16.9583 -17.5215 -16.9583 14.6016 GPRESSAVG: 39970500 43.39 8.08335 -18.4128 8.49267 25.0008 -17.4913 -14.8362 -15.0271 13.9817 TIMING: 39970500 CPU: 11861.8, 0.00934731/step Wall: 11861.8, 0.00934731/step, 26.0413 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39970500 1932.1009 10515.5173 6883.8560 92.6120 -81319.6044 650.5254 0.0000 0.0000 24585.4166 -36659.5763 312.4347 -61244.9928 -36478.1121 311.7250 38.3834 51.9522 349921.1470 27.8855 27.4575 LDB: ============= START OF LOAD BALANCING ============== 11864.3 LDB: ============== END OF LOAD BALANCING =============== 11864.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11864.3 LDB: ============= START OF LOAD BALANCING ============== 11864.7 LDB: Largest compute 3020 load 0.041097 is 12.5% of average load 0.329361 LDB: Average compute 0.011296 is 3.4% of average load 0.329361 LDB: TIME 11864.7 LOAD: AVG 0.329361 MAX 0.3581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11864.7 LOAD: AVG 0.329361 MAX 0.3581 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11864.7 LOAD: AVG 0.329361 MAX 0.34725 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11864.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11864.7 PRESSURE: 39971000 59.5517 447.899 34.3639 447.899 17.3725 12.4091 34.3639 12.4091 99.3517 GPRESSURE: 39971000 17.0786 184.514 115.18 420.909 2.36576 15.9578 -10.4889 -25.9518 198.503 PRESSAVG: 39971000 20.762 -52.4772 5.08651 -52.4772 -9.86427 5.01445 5.08651 5.01445 -0.520025 GPRESSAVG: 39971000 19.4287 -52.2375 6.14119 -51.6181 -8.86192 7.16797 5.46449 3.86406 -1.66312 TIMING: 39971000 CPU: 11866.5, 0.00935548/step Wall: 11866.5, 0.00935548/step, 26.0628 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39971000 1892.2939 10527.5358 6928.5243 83.0199 -81490.0551 475.4383 0.0000 0.0000 24477.7191 -37105.5238 311.0660 -61583.2429 -36923.8887 311.7925 58.7587 72.6490 349053.2112 3.4592 2.9679 PRESSURE: 39971500 119.446 -93.9336 -123.279 -93.9336 -183.257 349.195 -123.279 349.195 -199.451 GPRESSURE: 39971500 -3.17887 -272.322 -129.901 -194.389 -101.69 336.065 82.6158 222.826 -122.183 PRESSAVG: 39971500 -12.0143 -7.49146 27.6864 -7.49146 -1.96245 -10.4332 27.6864 -10.4332 7.42909 GPRESSAVG: 39971500 -11.813 -6.50934 28.353 -8.00902 -1.94181 -10.6918 27.117 -11.5128 6.53699 TIMING: 39971500 CPU: 11871.1, 0.00929463/step Wall: 11871.1, 0.00929463/step, 25.892 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39971500 1864.6168 10463.0907 6956.4513 74.1477 -81551.7873 630.8035 0.0000 0.0000 24487.3250 -37075.3523 311.1881 -61562.6773 -36891.5031 309.3448 -87.7539 -75.6838 349817.2075 -2.1826 -2.4059 PRESSURE: 39972000 480.165 -181.051 178.594 -181.051 154.532 -131.958 178.594 -131.958 526.057 GPRESSURE: 39972000 391.734 -229.562 45.8896 -86.444 296.665 -222.278 252.851 81.5414 576.2 PRESSAVG: 39972000 8.99218 -28.2292 -5.64457 -28.2292 35.2507 0.699601 -5.64457 0.699601 -45.1036 GPRESSAVG: 39972000 9.5221 -27.078 -6.93867 -31.5583 35.4237 0.313354 -4.72076 2.44375 -43.4726 TIMING: 39972000 CPU: 11875.8, 0.00928506/step Wall: 11875.8, 0.00928506/step, 25.8641 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39972000 1870.0458 10513.4860 6881.4011 84.5930 -81578.5101 750.6344 0.0000 0.0000 24668.6323 -36809.7175 313.4922 -61478.3497 -36633.2146 310.3319 386.9179 421.5332 350110.2194 -0.2869 0.4911 LDB: ============= START OF LOAD BALANCING ============== 11879.2 LDB: ============== END OF LOAD BALANCING =============== 11879.2 LDB: =============== DONE WITH MIGRATION ================ 11879.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11879.6 LDB: Largest compute 1184 load 0.041987 is 12.7% of average load 0.329934 LDB: Average compute 0.011237 is 3.4% of average load 0.329934 LDB: TIME 11879.6 LOAD: AVG 0.329934 MAX 0.354363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11879.6 LOAD: AVG 0.329934 MAX 0.354363 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11879.6 LOAD: AVG 0.329934 MAX 0.347821 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11879.6 LDB: =============== DONE WITH MIGRATION ================ 11879.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39972500 536.222 -17.4949 -157.007 -17.4949 -141.602 -35.8045 -157.007 -35.8045 711.347 GPRESSURE: 39972500 545.303 -22.3547 -203.548 110.059 -53.91 -66.6144 -150.065 -73.3892 656.487 PRESSAVG: 39972500 110.897 -21.5673 -34.3131 -21.5673 -17.8621 -1.96492 -34.3131 -1.96492 -6.58941 GPRESSAVG: 39972500 110.766 -21.4645 -34.602 -21.3879 -17.7795 -3.29528 -35.6155 -1.57979 -6.64654 TIMING: 39972500 CPU: 11880.5, 0.00933484/step Wall: 11880.5, 0.00933484/step, 26.0014 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39972500 1939.8719 10537.4144 6885.5551 82.4599 -81434.9556 710.8990 0.0000 0.0000 24675.4536 -36603.3018 313.5789 -61278.7554 -36429.6089 312.3027 368.6558 382.6265 350196.0964 28.8151 28.7801 PRESSURE: 39973000 103.116 192.09 205.981 192.09 -53.036 133.703 205.981 133.703 667.233 GPRESSURE: 39973000 274.906 -0.847554 314.678 195.028 -139.945 118.747 237.49 152.481 638.597 PRESSAVG: 39973000 74.1514 -14.696 -11.8172 -14.696 -61.0826 -56.1461 -11.8172 -56.1461 23.5227 GPRESSAVG: 39973000 72.0667 -15.2421 -10.3287 -12.8513 -61.5463 -57.9014 -13.049 -54.4224 22.6974 TIMING: 39973000 CPU: 11885.1, 0.00930546/step Wall: 11885.1, 0.00930546/step, 25.9183 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39973000 1897.5381 10541.6983 6857.5348 88.9759 -81120.2004 464.6760 0.0000 0.0000 24720.5185 -36549.2588 314.1516 -61269.7773 -36365.0338 312.3856 239.1043 257.8528 350751.4324 12.1972 11.0726 PRESSURE: 39973500 -744.212 13.5674 125.435 13.5674 -384.934 -168.718 125.435 -168.718 -533.414 GPRESSURE: 39973500 -580.061 30.6291 46.4882 28.2691 -537.483 -14.804 128.616 -382.728 -479.753 PRESSAVG: 39973500 26.2639 19.5144 47.6629 19.5144 -108.637 -17.5823 47.6629 -17.5823 -2.22185 GPRESSAVG: 39973500 26.1572 20.2842 45.2056 17.9465 -109.203 -15.5378 46.0756 -18.1982 -3.50867 TIMING: 39973500 CPU: 11889.8, 0.00929282/step Wall: 11889.8, 0.00929282/step, 25.8818 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39973500 1920.1806 10601.5862 6872.0717 96.0331 -81255.1084 442.1308 0.0000 0.0000 24667.6547 -36655.4513 313.4798 -61323.1060 -36480.5551 312.8218 -554.1868 -532.4325 350506.4662 -28.1984 -28.8515 LDB: ============= START OF LOAD BALANCING ============== 11894.1 LDB: ============== END OF LOAD BALANCING =============== 11894.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11894.1 LDB: ============= START OF LOAD BALANCING ============== 11894.5 LDB: Largest compute 3020 load 0.043906 is 13.4% of average load 0.328344 LDB: Average compute 0.011209 is 3.4% of average load 0.328344 LDB: TIME 11894.5 LOAD: AVG 0.328344 MAX 0.36096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11894.5 LOAD: AVG 0.328344 MAX 0.36096 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11894.5 LOAD: AVG 0.328344 MAX 0.346168 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11894.5 LDB: =============== DONE WITH MIGRATION ================ 11894.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39974000 244.248 44.7232 -37.0635 44.7232 607.936 509.138 -37.0635 509.138 138.254 GPRESSURE: 39974000 409.581 17.4621 42.0685 27.2606 592.715 523.113 70.5973 440.05 66.0753 PRESSAVG: 39974000 78.1643 16.3145 10.6714 16.3145 -65.8924 -27.508 10.6714 -27.508 3.97198 GPRESSAVG: 39974000 77.3751 16.7335 10.1216 16.1516 -66.488 -27.524 12.5687 -27.2494 4.4099 TIMING: 39974000 CPU: 11894.4, 0.00935862/step Wall: 11894.4, 0.00935862/step, 26.0638 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39974000 1902.3564 10401.5787 6916.8983 93.9453 -81205.3755 736.9163 0.0000 0.0000 24564.0628 -36589.6178 312.1633 -61153.6806 -36405.4453 312.7491 330.1457 356.1237 350418.9534 5.4146 5.0990 PRESSURE: 39974500 -573.12 49.9966 262.614 49.9966 1.26515 -78.5823 262.614 -78.5823 239.373 GPRESSURE: 39974500 -416.682 -13.5468 229.837 86.7681 0.948407 -6.9658 338.155 -77.4096 75.9298 PRESSAVG: 39974500 53.1425 -8.58457 12.7876 -8.58457 -31.4176 -8.24769 12.7876 -8.24769 -4.28572 GPRESSAVG: 39974500 53.8318 -7.23425 13.0927 -9.78433 -30.7874 -6.96133 10.7507 -7.93254 -5.98451 TIMING: 39974500 CPU: 11899.1, 0.0093062/step Wall: 11899.1, 0.0093062/step, 25.9165 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39974500 1915.7884 10325.2330 6923.2399 92.0414 -81201.4767 566.7179 0.0000 0.0000 24470.1230 -36908.3331 310.9695 -61378.4561 -36720.9047 312.3557 -110.8273 -113.2678 349767.6384 5.8131 5.6866 PRESSURE: 39975000 -221.749 -519.351 -117.479 -519.351 -40.059 9.848 -117.479 9.848 -608.931 GPRESSURE: 39975000 -263.581 -482.17 -18.0535 -447.803 -83.6419 -83.1965 -203.795 -35.3561 -524.871 PRESSAVG: 39975000 44.8525 50.1032 -29.7639 50.1032 -46.8536 3.40687 -29.7639 3.40687 -10.7988 GPRESSAVG: 39975000 45.1753 50.2644 -29.4421 49.3376 -46.4052 3.24538 -28.6208 3.51616 -9.60771 TIMING: 39975000 CPU: 11903.8, 0.00937023/step Wall: 11903.8, 0.00937024/step, 26.0935 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39975000 1890.9158 10451.3983 6844.6126 76.4025 -81579.2668 770.6681 0.0000 0.0000 24545.3869 -36999.8825 311.9260 -61545.2694 -36824.9112 310.8643 -290.2463 -290.6979 351156.5299 -4.2667 -3.6125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39975000 WRITING COORDINATES TO DCD FILE AT STEP 39975000 WRITING COORDINATES TO RESTART FILE AT STEP 39975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39975000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11909.1 LDB: ============== END OF LOAD BALANCING =============== 11909.1 LDB: =============== DONE WITH MIGRATION ================ 11909.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11909.4 LDB: Largest compute 1184 load 0.044158 is 13.4% of average load 0.329951 LDB: Average compute 0.011242 is 3.4% of average load 0.329951 LDB: TIME 11909.4 LOAD: AVG 0.329951 MAX 0.357188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11909.4 LOAD: AVG 0.329951 MAX 0.357188 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11909.4 LOAD: AVG 0.329951 MAX 0.347849 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11909.4 LDB: =============== DONE WITH MIGRATION ================ 11909.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39975500 -5.08165 -9.17198 171.56 -9.17198 254.627 -79.9442 171.56 -79.9442 -81.5739 GPRESSURE: 39975500 -55.8072 53.2898 197.948 40.6124 262.116 35.9158 178.097 -154.623 -16.0859 PRESSAVG: 39975500 74.4691 -11.4963 -9.19464 -11.4963 -19.6104 -22.1256 -9.19464 -22.1256 12.7786 GPRESSAVG: 39975500 72.4106 -12.909 -10.4261 -8.89129 -19.5769 -25.6124 -8.73241 -20.9259 12.8144 TIMING: 39975500 CPU: 11908.5, 0.00941892/step Wall: 11908.5, 0.00941892/step, 26.2278 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39975500 1899.8838 10385.4673 6800.2789 89.7857 -81334.4898 621.9153 0.0000 0.0000 24444.9604 -37092.1984 310.6497 -61537.1588 -36914.7384 310.2936 55.9906 63.4077 348748.2999 22.5458 21.8827 PRESSURE: 39976000 -302.321 89.3807 -81.4193 89.3807 671.196 -125.182 -81.4193 -125.182 -227.656 GPRESSURE: 39976000 -221.847 22.8667 -49.9923 -57.2532 712.149 -100.682 -3.44533 -99.1464 -315.89 PRESSAVG: 39976000 -25.1608 -46.6979 37.2673 -46.6979 11.2779 -36.1556 37.2673 -36.1556 -16.8758 GPRESSAVG: 39976000 -24.2705 -47.5749 36.0982 -46.351 11.2289 -34.5725 36.7549 -36.0497 -17.2442 TIMING: 39976000 CPU: 11913.2, 0.00933442/step Wall: 11913.2, 0.00933442/step, 25.9912 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39976000 1927.9468 10460.5957 6879.5559 89.8618 -81367.2501 529.1940 0.0000 0.0000 24268.1742 -37211.9218 308.4031 -61480.0960 -37044.9753 309.6870 47.0732 58.1376 349879.4667 -10.2529 -10.0952 PRESSURE: 39976500 -28.1895 42.6115 110.511 42.6115 -43.2443 -64.3244 110.511 -64.3244 -565.43 GPRESSURE: 39976500 77.659 -36.1992 66.9358 68.8353 -114.395 -84.126 188.401 4.35108 -567.343 PRESSAVG: 39976500 90.358 -35.4434 -16.7458 -35.4434 -16.5267 1.34967 -16.7458 1.34967 -9.16865 GPRESSAVG: 39976500 89.3398 -33.6774 -16.0709 -35.0946 -18.7791 1.67741 -17.701 1.35808 -8.58016 TIMING: 39976500 CPU: 11917.8, 0.00928032/step Wall: 11917.8, 0.00928032/step, 25.8392 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39976500 1888.8503 10405.9652 6889.5990 106.2866 -81522.2413 701.3711 0.0000 0.0000 24463.4430 -37066.7261 310.8846 -61530.1691 -36889.6804 310.1429 -212.2879 -201.3595 349607.6369 21.5542 20.6602 LDB: ============= START OF LOAD BALANCING ============== 11924 LDB: ============== END OF LOAD BALANCING =============== 11924 LDB: =============== DONE WITH MIGRATION ================ 11924 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11924.4 LDB: Largest compute 1184 load 0.043103 is 13.0% of average load 0.330902 LDB: Average compute 0.011282 is 3.4% of average load 0.330902 LDB: TIME 11924.4 LOAD: AVG 0.330902 MAX 0.371005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11924.4 LOAD: AVG 0.330902 MAX 0.371005 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11924.4 LOAD: AVG 0.330902 MAX 0.348825 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11924.4 LDB: =============== DONE WITH MIGRATION ================ 11924.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39977000 -332.054 -24.1173 107.059 -24.1173 -271.322 168.353 107.059 168.353 -687.134 GPRESSURE: 39977000 -281.032 156.457 11.3935 -37.791 -286.951 174.414 135.173 233.283 -608.645 PRESSAVG: 39977000 6.45869 -28.7765 37.1305 -28.7765 28.2482 0.00161012 37.1305 0.00161016 39.8175 GPRESSAVG: 39977000 3.62666 -29.3529 36.3377 -29.3381 29.3629 -0.810894 38.0805 -0.495024 41.888 TIMING: 39977000 CPU: 11922.5, 0.00943002/step Wall: 11922.5, 0.00943002/step, 26.2548 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39977000 2018.2034 10491.6858 6826.4086 97.5832 -81212.4152 339.4306 0.0000 0.0000 24400.2878 -37038.8159 310.0820 -61439.1037 -36874.3752 309.7061 -430.1698 -392.2093 350085.5133 24.8415 24.9592 PRESSURE: 39977500 -144.545 228.242 207.073 228.242 -166.977 62.6334 207.073 62.6334 12.8581 GPRESSURE: 39977500 -85.8856 115.121 322.845 144.373 -110.474 67.6652 243.243 123.071 -76.9412 PRESSAVG: 39977500 -43.8345 16.4399 51.4593 16.4399 -2.95023 71.0664 51.4593 71.0664 1.58978 GPRESSAVG: 39977500 -41.6132 15.2555 52.6529 15.3825 -2.70122 71.2891 52.3658 68.3881 -0.183077 TIMING: 39977500 CPU: 11927.2, 0.00928984/step Wall: 11927.2, 0.00928984/step, 25.8632 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39977500 1887.7220 10600.6061 6881.8417 93.0272 -81305.3723 510.1339 0.0000 0.0000 24489.2539 -36842.7875 311.2126 -61332.0414 -36661.1944 311.2685 -99.5548 -91.1001 350637.1316 -15.0650 -14.8325 PRESSURE: 39978000 346.092 -15.4524 50.2999 -15.4524 184.587 -49.1115 50.2999 -49.1115 938.534 GPRESSURE: 39978000 349.771 22.0209 9.61079 -1.38595 200.417 -70.9134 149.08 -64.4273 879.313 PRESSAVG: 39978000 59.148 -22.5053 -24.1577 -22.5053 -6.47616 -0.647946 -24.1577 -0.647946 51.2284 GPRESSAVG: 39978000 58.0368 -23.3276 -23.3206 -20.8339 -7.41034 -0.734282 -26.4289 -0.491679 53.1893 TIMING: 39978000 CPU: 11931.8, 0.00928801/step Wall: 11931.8, 0.00928801/step, 25.8568 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39978000 1886.8863 10388.3472 6948.9764 76.4765 -81337.2993 523.2353 0.0000 0.0000 24343.1847 -37170.1929 309.3564 -61513.3776 -36994.0640 310.2594 489.7375 476.5002 349305.3491 34.6334 34.6053 PRESSURE: 39978500 952.373 188.972 -110.529 188.972 -213.969 256.308 -110.529 256.308 254.372 GPRESSURE: 39978500 982.801 250.685 -187.592 49.8158 -121.316 145.08 -140.606 277.408 188.711 PRESSAVG: 39978500 12.7372 -54.1811 -90.1098 -54.1811 36.5379 37.1569 -90.1098 37.1569 14.3684 GPRESSAVG: 39978500 11.7667 -54.9638 -88.0853 -53.486 36.6146 36.78 -90.3555 35.8621 14.4744 TIMING: 39978500 CPU: 11936.4, 0.00921673/step Wall: 11936.4, 0.00921673/step, 25.6571 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39978500 1922.9519 10375.8680 6912.4388 96.0459 -81546.7013 720.3439 0.0000 0.0000 24192.3754 -37326.6774 307.4399 -61519.0528 -37144.0990 309.7502 330.9253 350.0654 350155.9365 21.2145 20.9519 LDB: ============= START OF LOAD BALANCING ============== 11938.9 LDB: ============== END OF LOAD BALANCING =============== 11938.9 LDB: =============== DONE WITH MIGRATION ================ 11938.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11939.2 LDB: Largest compute 1184 load 0.043574 is 13.2% of average load 0.329892 LDB: Average compute 0.011265 is 3.4% of average load 0.329892 LDB: TIME 11939.2 LOAD: AVG 0.329892 MAX 0.355445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11939.2 LOAD: AVG 0.329892 MAX 0.355445 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11939.2 LOAD: AVG 0.329892 MAX 0.347543 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11939.2 LDB: =============== DONE WITH MIGRATION ================ 11939.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39979000 32.9735 128.816 88.3372 128.816 -225.886 -306.319 88.3372 -306.319 151.365 GPRESSURE: 39979000 -26.6902 -6.38632 121.144 129.291 -172.45 -176.173 52.041 -273.1 137.038 PRESSAVG: 39979000 35.9224 -13.3977 -34.3964 -13.3977 -28.9041 17.6683 -34.3964 17.6683 -32.8555 GPRESSAVG: 39979000 36.4611 -13.8686 -34.9626 -12.7113 -28.1434 19.8833 -34.8325 16.508 -33.2348 TIMING: 39979000 CPU: 11941, 0.00926058/step Wall: 11941, 0.00926058/step, 25.7779 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39979000 1874.1833 10448.1618 6914.6461 91.5964 -81230.3564 556.6507 0.0000 0.0000 24398.4721 -36946.6460 310.0590 -61345.1181 -36770.4599 310.0443 -13.8492 -20.7009 351587.4517 -8.6124 -8.3057 PRESSURE: 39979500 -310.336 41.2289 175.984 41.2289 536.821 94.1077 175.984 94.1077 -354.728 GPRESSURE: 39979500 -277.629 -141.343 236.828 -50.478 514.583 100.352 69.4539 -9.58607 -248.559 PRESSAVG: 39979500 37.0691 8.79648 -39.9469 8.79648 -22.2453 13.7463 -39.9469 13.7463 16.8696 GPRESSAVG: 39979500 35.2168 9.84539 -40.4206 9.07184 -21.7849 13.6272 -37.7934 12.4495 15.9935 TIMING: 39979500 CPU: 11945.7, 0.00925619/step Wall: 11945.7, 0.00925619/step, 25.7644 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39979500 1904.7514 10445.2739 6853.7660 86.0233 -81352.5382 533.6407 0.0000 0.0000 24672.2057 -36856.8771 313.5376 -61529.0828 -36675.0531 311.4975 -42.7475 -3.8685 350815.3917 10.5645 9.8085 PRESSURE: 39980000 -679.154 -128.155 -129.971 -128.155 -382.303 317.541 -129.971 317.541 -270.204 GPRESSURE: 39980000 -506.89 -204.381 -206.201 -112.592 -414.857 258.102 -51.6675 90.5867 -291.81 PRESSAVG: 39980000 -12.8656 -11.7242 -63.5575 -11.7242 4.32328 34.5412 -63.5575 34.5412 16.207 GPRESSAVG: 39980000 -14.3956 -11.5215 -62.3338 -13.4004 5.70826 32.8854 -66.3365 34.1592 15.3772 TIMING: 39980000 CPU: 11950.3, 0.00933786/step Wall: 11950.3, 0.00933786/step, 25.9904 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39980000 1863.9026 10504.6508 6930.2597 82.3311 -81023.4788 149.5719 0.0000 0.0000 24435.0615 -37057.7011 310.5239 -61492.7626 -36875.8991 310.3230 -443.8869 -404.5192 351345.5862 2.5549 2.2300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39980000 WRITING COORDINATES TO DCD FILE AT STEP 39980000 WRITING COORDINATES TO RESTART FILE AT STEP 39980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11953.7 LDB: ============== END OF LOAD BALANCING =============== 11953.7 LDB: =============== DONE WITH MIGRATION ================ 11953.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11954.1 LDB: Largest compute 3083 load 0.042363 is 12.8% of average load 0.330076 LDB: Average compute 0.011257 is 3.4% of average load 0.330076 LDB: TIME 11954.1 LOAD: AVG 0.330076 MAX 0.362189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11954.1 LOAD: AVG 0.330076 MAX 0.362189 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11954.1 LOAD: AVG 0.330076 MAX 0.347976 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11954.1 LDB: =============== DONE WITH MIGRATION ================ 11954.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39980500 5.06313 -369.789 -60.276 -369.789 -191.821 178.653 -60.276 178.653 -1345.57 GPRESSURE: 39980500 -147.076 -283.698 -28.4673 -205.023 -149.933 71.9429 -178.788 316.56 -1161.65 PRESSAVG: 39980500 -75.0376 -8.44156 -108.421 -8.44156 4.06133 28.0541 -108.421 28.0541 6.14395 GPRESSAVG: 39980500 -76.1643 -6.67371 -108.723 -8.61495 6.39343 28.9765 -106.367 27.104 5.58871 TIMING: 39980500 CPU: 11955, 0.0093528/step Wall: 11955, 0.0093528/step, 26.0307 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39980500 1943.6783 10409.6126 6899.5420 82.2505 -80998.6510 284.8609 0.0000 0.0000 24264.5135 -37114.1932 308.3566 -61378.7067 -36921.8346 310.8420 -510.7776 -486.2208 350240.9558 -21.6108 -21.3941 PRESSURE: 39981000 351.883 260.504 277.215 260.504 67.6285 -286.896 277.215 -286.896 -99.005 GPRESSURE: 39981000 284.668 176.476 175.571 466.072 242.826 -266.989 186.582 -370.289 -93.4755 PRESSAVG: 39981000 58.8277 -31.9522 -60.1486 -31.9522 -45.0704 -14.7679 -60.1486 -14.7679 2.90658 GPRESSAVG: 39981000 59.2261 -32.9477 -60.8362 -33.6835 -46.0021 -13.6318 -60.2107 -15.8237 4.36291 TIMING: 39981000 CPU: 11959.7, 0.00931258/step Wall: 11959.7, 0.00931258/step, 25.9174 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39981000 1899.2039 10401.0606 6877.2362 97.5572 -81559.0555 652.9926 0.0000 0.0000 24342.7933 -37288.2118 309.3514 -61631.0051 -37117.1495 309.2762 106.8356 144.6730 349649.0332 5.5546 5.8623 PRESSURE: 39981500 -218.809 -228.406 -50.7788 -228.406 -310.311 -108.412 -50.7788 -108.412 66.38 GPRESSURE: 39981500 -26.0068 -367.514 -11.8257 -181.541 -238.173 -95.3777 -52.1765 -107.607 -152.513 PRESSAVG: 39981500 42.0033 -37.8394 1.21906 -37.8394 -35.4467 16.0052 1.21906 16.0052 32.2089 GPRESSAVG: 39981500 42.5521 -36.3038 0.526905 -34.8686 -36.6111 15.722 1.29341 16.7023 32.0247 TIMING: 39981500 CPU: 11964.3, 0.0093056/step Wall: 11964.3, 0.0093056/step, 25.8967 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39981500 1898.2237 10364.6079 6963.7199 103.9273 -81501.1652 666.3631 0.0000 0.0000 24571.8511 -36932.4722 312.2623 -61504.3233 -36751.3942 310.2941 -154.2466 -138.8976 351764.8368 12.9218 12.6552 LDB: ============= START OF LOAD BALANCING ============== 11968.6 LDB: ============== END OF LOAD BALANCING =============== 11968.6 LDB: =============== DONE WITH MIGRATION ================ 11968.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11969 LDB: Largest compute 1184 load 0.042954 is 13.0% of average load 0.329749 LDB: Average compute 0.011252 is 3.4% of average load 0.329749 LDB: TIME 11969 LOAD: AVG 0.329749 MAX 0.355672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11969 LOAD: AVG 0.329749 MAX 0.355672 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11969 LOAD: AVG 0.329749 MAX 0.347393 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11969 LDB: =============== DONE WITH MIGRATION ================ 11969 Info: useSync: 1 useProxySync: 0 PRESSURE: 39982000 243.949 -86.0499 -447.826 -86.0499 -278.53 -175.205 -447.826 -175.205 234.96 GPRESSURE: 39982000 133.452 -87.9975 -427.935 96.5052 -27.9308 -73.1325 -237.558 -178.03 168.095 PRESSAVG: 39982000 11.059 -31.1194 -33.215 -31.1194 -31.0656 4.2356 -33.215 4.2356 -7.18395 GPRESSAVG: 39982000 10.5884 -29.6548 -33.7541 -31.3742 -30.5291 3.99545 -33.6916 4.59732 -7.86003 TIMING: 39982000 CPU: 11969, 0.00932081/step Wall: 11969, 0.00932081/step, 25.9377 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39982000 1927.2762 10349.1877 6914.3813 97.7951 -81307.4679 613.1063 0.0000 0.0000 24561.2687 -36844.4528 312.1278 -61405.7214 -36672.8581 311.5929 66.7930 91.2056 350583.0214 -9.0635 -9.2669 PRESSURE: 39982500 -70.7845 -202.369 175.644 -202.369 36.4615 218.146 175.644 218.146 505.458 GPRESSURE: 39982500 22.4055 -250.697 112.42 -219.919 16.8745 226.769 -48.923 267.885 477.196 PRESSAVG: 39982500 39.3315 -22.246 -54.9216 -22.246 -25.8216 68.5411 -54.9216 68.5411 -23.0337 GPRESSAVG: 39982500 41.8549 -21.5205 -55.1904 -21.3532 -27.6756 68.2626 -57.2815 66.1656 -22.7243 TIMING: 39982500 CPU: 11973.6, 0.00927811/step Wall: 11973.6, 0.00927811/step, 25.8176 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39982500 1972.5894 10480.3076 6877.6560 82.8645 -81623.1621 800.9346 0.0000 0.0000 24292.7768 -37116.0332 308.7158 -61408.8100 -36942.3233 310.5649 157.0449 172.1587 349783.3686 -3.1746 -2.8483 PRESSURE: 39983000 587.406 -12.8459 -27.958 -12.8459 142.286 -176.853 -27.958 -176.853 268.643 GPRESSURE: 39983000 459.402 44.6926 -15.847 66.4122 194.513 -32.8123 17.4809 -212.002 320.549 PRESSAVG: 39983000 6.10896 -40.7911 -4.74391 -40.7911 32.5942 -23.8118 -4.74391 -23.8118 -3.17299 GPRESSAVG: 39983000 3.57731 -41.4867 -4.85072 -40.0646 33.5764 -24.2076 -4.64841 -24.4264 -1.46555 TIMING: 39983000 CPU: 11978.3, 0.00932854/step Wall: 11978.3, 0.00932854/step, 25.9567 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39983000 1885.0956 10486.3565 6836.5374 90.2837 -81359.4417 686.2016 0.0000 0.0000 24285.2420 -37089.7248 308.6200 -61374.9668 -36921.8126 310.0519 332.7782 324.8215 350766.6794 11.8434 11.8961 LDB: ============= START OF LOAD BALANCING ============== 11983.5 LDB: ============== END OF LOAD BALANCING =============== 11983.5 LDB: =============== DONE WITH MIGRATION ================ 11983.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11983.9 LDB: Largest compute 1184 load 0.043524 is 13.2% of average load 0.329911 LDB: Average compute 0.011232 is 3.4% of average load 0.329911 LDB: TIME 11983.9 LOAD: AVG 0.329911 MAX 0.35803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11983.9 LOAD: AVG 0.329911 MAX 0.35803 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11983.9 LOAD: AVG 0.329911 MAX 0.347621 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11983.9 LDB: =============== DONE WITH MIGRATION ================ 11983.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39983500 -80.8141 48.0968 -227.065 48.0968 623.094 94.8694 -227.065 94.8694 -94.8886 GPRESSURE: 39983500 125.754 -3.80762 54.0154 15.2702 586.814 21.6721 -159.066 20.8818 -229.27 PRESSAVG: 39983500 28.0461 -37.0635 -24.2064 -37.0635 9.43624 -9.89645 -24.2064 -9.89645 -16.2015 GPRESSAVG: 39983500 29.4204 -37.6577 -26.057 -36.6326 8.62366 -10.2235 -22.5655 -8.97743 -17.0834 TIMING: 39983500 CPU: 11982.9, 0.00931085/step Wall: 11982.9, 0.00931085/step, 25.9062 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39983500 1911.0918 10523.6771 6933.5282 92.8778 -81409.2083 620.0758 0.0000 0.0000 24510.0030 -36817.9546 311.4763 -61327.9575 -36628.6224 311.0731 149.1304 161.0994 350218.4235 7.0936 6.9869 PRESSURE: 39984000 -115.19 -206.917 -327.421 -206.917 -488.088 34.5756 -327.421 34.5756 -603.606 GPRESSURE: 39984000 -85.4211 -355.576 -222.337 -175.382 -513.303 11.8264 -332.425 42.4611 -532.076 PRESSAVG: 39984000 22.944 -49.6778 20.8556 -49.6778 -18.9847 -48.0351 20.8556 -48.0351 -4.41448 GPRESSAVG: 39984000 23.239 -50.8892 22.0031 -51.0331 -18.5665 -49.6426 20.6978 -47.4757 -5.11938 TIMING: 39984000 CPU: 11987.6, 0.00926127/step Wall: 11987.6, 0.00926127/step, 25.7669 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39984000 1953.4414 10410.7109 6867.6001 80.5015 -81289.9428 594.5210 0.0000 0.0000 24322.2940 -37060.8739 309.0909 -61383.1679 -36880.2705 310.4531 -402.2948 -376.9335 352695.3534 -0.1517 -0.1490 PRESSURE: 39984500 219.274 -247.549 -256.231 -247.549 95.5196 -130.269 -256.231 -130.269 -182.037 GPRESSURE: 39984500 178.911 -67.0232 -141.693 -292.151 256.446 -351.627 -443.777 -18.438 -208.267 PRESSAVG: 39984500 3.85877 -45.3412 19.5925 -45.3412 -10.2954 -56.0772 19.5925 -56.0772 18.1059 GPRESSAVG: 39984500 2.94805 -45.5171 19.968 -45.3928 -8.83484 -56.6118 18.0629 -56.5944 17.5078 TIMING: 39984500 CPU: 11992.2, 0.00928508/step Wall: 11992.2, 0.00928508/step, 25.8319 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39984500 1926.4342 10345.9546 6823.5849 87.8134 -81566.8211 796.6974 0.0000 0.0000 24391.5507 -37194.7859 309.9710 -61586.3366 -37014.7204 309.3724 44.2522 75.6969 350724.4093 3.8897 3.8737 LDB: ============= START OF LOAD BALANCING ============== 11998.4 LDB: ============== END OF LOAD BALANCING =============== 11998.4 LDB: =============== DONE WITH MIGRATION ================ 11998.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11998.8 LDB: Largest compute 216 load 0.043649 is 13.2% of average load 0.330448 LDB: Average compute 0.011274 is 3.4% of average load 0.330448 LDB: TIME 11998.8 LOAD: AVG 0.330448 MAX 0.35994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 11998.8 LOAD: AVG 0.330448 MAX 0.35994 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 11998.8 LOAD: AVG 0.330448 MAX 0.34836 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 11998.8 LDB: =============== DONE WITH MIGRATION ================ 11998.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39985000 -326.974 -7.83423 -171.795 -7.83423 -495.974 24.937 -171.795 24.937 19.5618 GPRESSURE: 39985000 -422.549 -146.538 -269.506 -99.474 -408.608 -5.45066 -210.845 165.483 62.5582 PRESSAVG: 39985000 -27.2203 -101.264 23.0997 -101.264 28.4837 -35.4195 23.0997 -35.4195 3.30324 GPRESSAVG: 39985000 -25.6439 -101.087 22.1301 -103.28 28.5331 -36.662 23.0585 -37.1882 3.52969 TIMING: 39985000 CPU: 11996.9, 0.00935887/step Wall: 11996.9, 0.00935886/step, 26.0358 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39985000 1888.5284 10465.1637 6890.9156 91.5620 -81369.7412 559.3767 0.0000 0.0000 24403.6049 -37070.5899 310.1242 -61474.1948 -36891.4167 309.2846 -267.7953 -256.1998 349875.1260 1.5222 2.1396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39985000 WRITING COORDINATES TO DCD FILE AT STEP 39985000 WRITING COORDINATES TO RESTART FILE AT STEP 39985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39985500 -233.486 -5.22802 -449.08 -5.22802 198.843 -321.904 -449.08 -321.904 -124.562 GPRESSURE: 39985500 -66.1353 -186.933 -406.296 8.18822 137.646 -311.283 -375.521 -146.88 -101.875 PRESSAVG: 39985500 68.7745 -49.8267 16.0696 -49.8267 -24.0298 4.33771 16.0696 4.33771 8.88257 GPRESSAVG: 39985500 68.534 -50.0056 16.5433 -50.2543 -23.8109 5.67138 15.3348 5.18105 8.66851 TIMING: 39985500 CPU: 12001.5, 0.00925478/step Wall: 12001.5, 0.00925478/step, 25.745 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39985500 1966.2878 10574.6674 6886.2538 89.9529 -81362.1899 517.0420 0.0000 0.0000 24565.7184 -36762.2677 312.1843 -61327.9861 -36583.2545 311.3820 -53.0683 -10.1215 348462.8177 17.8757 17.7972 PRESSURE: 39986000 464.279 30.7808 -366.169 30.7808 136.176 28.9539 -366.169 28.9539 -360.125 GPRESSURE: 39986000 413.866 25.2783 -528.777 171.043 107.353 36.2878 -123.624 110.847 -242.077 PRESSAVG: 39986000 56.4651 -1.02968 -28.667 -1.02968 -7.94222 32.1096 -28.667 32.1096 14.4708 GPRESSAVG: 39986000 56.4308 1.11275 -28.4436 -2.95404 -8.31368 32.4248 -30.0594 33.0588 14.0518 TIMING: 39986000 CPU: 12006.1, 0.0092431/step Wall: 12006.1, 0.0092431/step, 25.7112 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39986000 1880.7531 10411.3755 6868.4327 81.6337 -81795.5958 901.8177 0.0000 0.0000 24571.7542 -37079.8289 312.2610 -61651.5831 -36907.1350 312.2609 80.1098 93.0473 349711.9063 20.9979 20.7230 PRESSURE: 39986500 -367.356 215.761 132.266 215.761 -348.971 58.6136 132.266 58.6136 489.009 GPRESSURE: 39986500 -207.814 -55.9695 168.397 138.568 -543.628 -23.2622 25.0557 4.15712 523.989 PRESSAVG: 39986500 19.6085 14.318 -37.0764 14.318 -17.9695 2.48508 -37.0764 2.48508 -6.88854 GPRESSAVG: 39986500 20.667 14.7838 -37.1163 12.484 -17.4376 1.68925 -36.389 2.9632 -7.14961 TIMING: 39986500 CPU: 12010.8, 0.00927878/step Wall: 12010.8, 0.00927878/step, 25.8092 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39986500 1892.9787 10382.4153 6874.3567 92.1544 -81196.5383 272.9050 0.0000 0.0000 24305.9227 -37375.8055 308.8828 -61681.7282 -37197.0004 309.6665 -75.7726 -75.8176 349644.2003 -1.7499 -1.3068 LDB: ============= START OF LOAD BALANCING ============== 12013.2 LDB: ============== END OF LOAD BALANCING =============== 12013.2 LDB: =============== DONE WITH MIGRATION ================ 12013.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12013.6 LDB: Largest compute 898 load 0.042453 is 12.8% of average load 0.330891 LDB: Average compute 0.011279 is 3.4% of average load 0.330891 LDB: TIME 12013.6 LOAD: AVG 0.330891 MAX 0.35763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12013.6 LOAD: AVG 0.330891 MAX 0.35763 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12013.6 LOAD: AVG 0.330891 MAX 0.348475 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12013.6 LDB: =============== DONE WITH MIGRATION ================ 12013.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39987000 -34.3644 -45.8185 -7.09502 -45.8185 467.619 207.233 -7.09502 207.233 -2.85077 GPRESSURE: 39987000 -72.4837 -116.874 -79.9058 -185.617 472.788 98.9902 -36.7667 141.052 37.6928 PRESSAVG: 39987000 11.1292 5.48621 -31.4522 5.48621 -52.1685 94.2911 -31.4522 94.2911 0.618261 GPRESSAVG: 39987000 12.6204 3.85041 -31.7827 6.25704 -53.843 94.4333 -31.4673 94.7238 0.187547 TIMING: 39987000 CPU: 12015.4, 0.00927707/step Wall: 12015.4, 0.00927707/step, 25.8031 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39987000 1899.4646 10438.2584 6896.9508 90.2386 -81184.5864 460.0844 0.0000 0.0000 24254.4291 -37145.1606 308.2284 -61399.5897 -36972.5003 309.8992 143.4679 145.9990 350123.4385 -13.4737 -13.6783 PRESSURE: 39987500 26.0455 -243.26 -190.844 -243.26 -232.48 149.9 -190.844 149.9 -377.223 GPRESSURE: 39987500 -93.0578 -214.946 -154.815 -157.126 -293.256 169.283 -166.547 184.04 -200.612 PRESSAVG: 39987500 -18.0221 0.27768 2.46265 0.27768 22.5682 20.4863 2.46265 20.4863 10.4917 GPRESSAVG: 39987500 -18.6075 0.0652462 3.83151 -0.221876 21.8202 22.0448 1.60037 18.9909 10.5883 TIMING: 39987500 CPU: 12020.1, 0.00929067/step Wall: 12020.1, 0.00929067/step, 25.8397 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39987500 1910.9623 10567.5298 6897.9503 88.7850 -81070.8305 273.6722 0.0000 0.0000 24346.0794 -36985.8515 309.3931 -61331.9309 -36811.1544 310.4032 -194.5524 -195.6418 348537.1450 5.0126 4.6003 PRESSURE: 39988000 635.64 -16.7312 -31.9857 -16.7312 452.721 109.47 -31.9857 109.47 -609.889 GPRESSURE: 39988000 637.479 -7.13837 10.9143 90.8401 377.763 159.15 79.5075 153.96 -501.643 PRESSAVG: 39988000 -12.0325 -61.2273 10.8671 -61.2273 37.576 -17.5044 10.8671 -17.5044 -6.07002 GPRESSAVG: 39988000 -12.6399 -60.8516 12.1746 -59.8455 37.2191 -19.2129 10.2818 -16.9632 -7.16983 TIMING: 39988000 CPU: 12024.7, 0.00928071/step Wall: 12024.7, 0.00928071/step, 25.8107 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39988000 1837.7745 10507.2979 6898.9655 93.1472 -81467.2679 581.1242 0.0000 0.0000 24559.2757 -36989.6828 312.1025 -61548.9585 -36809.1480 311.1654 159.4906 171.1996 348706.3980 6.4912 5.8031 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 ============== 12028.5 LDB: Largest compute 1184 load 0.041293 is 12.5% of average load 0.331480 LDB: Average compute 0.011306 is 3.4% of average load 0.331480 LDB: TIME 12028.5 LOAD: AVG 0.33148 MAX 0.358421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12028.5 LOAD: AVG 0.33148 MAX 0.358421 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12028.5 LOAD: AVG 0.33148 MAX 0.349395 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12028.5 LDB: =============== DONE WITH MIGRATION ================ 12028.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39988500 42.4273 369.522 4.44245 369.522 244.794 -330.046 4.44245 -330.046 -2.75303 GPRESSURE: 39988500 268.674 427.062 62.3864 433.017 200.822 -402.529 13.2232 -141.493 -51.4461 PRESSAVG: 39988500 -5.20459 20.2798 43.8154 20.2798 10.8634 30.3079 43.8154 30.3079 -34.9125 GPRESSAVG: 39988500 -4.27646 21.5759 45.4387 18.2944 9.7749 30.9701 42.6451 30.3468 -33.9379 TIMING: 39988500 CPU: 12029.3, 0.00924817/step Wall: 12029.3, 0.00924817/step, 25.7189 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39988500 1885.7205 10392.2220 6909.7308 86.3935 -81231.8824 395.9402 0.0000 0.0000 24241.0197 -37320.8557 308.0580 -61561.8754 -37139.7816 310.5095 94.8229 139.3499 350471.8048 -9.7512 -9.4798 PRESSURE: 39989000 24.9288 316.638 161.519 316.638 -240.652 164.677 161.519 164.677 -350.979 GPRESSURE: 39989000 -20.1261 293.331 256.389 275.782 -283.451 140.931 189.146 64.709 -241.544 PRESSAVG: 39989000 -0.298433 19.779 23.8992 19.779 26.3008 16.4392 23.8992 16.4392 -10.1622 GPRESSAVG: 39989000 -1.55459 19.358 23.5162 19.2311 25.3052 17.5605 23.8671 16.1903 -10.9031 TIMING: 39989000 CPU: 12034, 0.00925666/step Wall: 12034, 0.00925667/step, 25.7412 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39989000 1928.4993 10399.1635 6862.8905 86.2085 -81599.5334 685.8163 0.0000 0.0000 23998.2045 -37638.7510 304.9723 -61636.9555 -37463.4235 307.7367 -188.9007 -181.7068 349417.3112 5.2801 4.2825 PRESSURE: 39989500 -546.916 -42.8499 -91.3133 -42.8499 70.0795 -154.565 -91.3133 -154.565 92.5967 GPRESSURE: 39989500 -541.444 21.7671 -81.6613 28.2527 89.1106 -288.432 -10.8822 -248.706 130.506 PRESSAVG: 39989500 10.8388 -19.6934 17.3666 -19.6934 -38.3001 31.701 17.3666 31.701 -7.62414 GPRESSAVG: 39989500 9.95875 -19.669 18.6101 -20.3869 -38.158 33.0803 15.0558 32.5582 -6.67707 TIMING: 39989500 CPU: 12038.6, 0.00933826/step Wall: 12038.6, 0.00933826/step, 25.9668 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39989500 1887.9027 10501.5657 6815.9658 92.5006 -81470.4814 667.9803 0.0000 0.0000 24209.0399 -37295.5263 307.6516 -61504.5662 -37116.4508 308.5940 -128.0800 -107.2758 351278.1294 -11.6951 -11.6255 LDB: ============= START OF LOAD BALANCING ============== 12042.9 LDB: ============== END OF LOAD BALANCING =============== 12042.9 LDB: =============== DONE WITH MIGRATION ================ 12042.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12043.3 LDB: Largest compute 898 load 0.043061 is 13.1% of average load 0.329872 LDB: Average compute 0.011262 is 3.4% of average load 0.329872 LDB: TIME 12043.3 LOAD: AVG 0.329872 MAX 0.357999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12043.3 LOAD: AVG 0.329872 MAX 0.357999 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12043.3 LOAD: AVG 0.329872 MAX 0.347748 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12043.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12043.3 PRESSURE: 39990000 176.387 -158.469 405.508 -158.469 427.186 -115.94 405.508 -115.94 393.497 GPRESSURE: 39990000 257.212 19.3568 418.056 -132.853 439.229 -94.1696 320.305 -210.656 338.75 PRESSAVG: 39990000 16.3094 10.4683 21.3013 10.4683 19.9275 41.4697 21.3013 41.4697 11.5131 GPRESSAVG: 39990000 15.2851 11.5695 21.1366 8.50184 19.0689 42.7294 24.8098 41.5378 11.1612 TIMING: 39990000 CPU: 12043.3, 0.00933255/step Wall: 12043.3, 0.00933255/step, 25.9497 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39990000 1915.1349 10529.1093 6867.7473 85.4773 -81565.7776 618.4763 0.0000 0.0000 24207.5878 -37342.2447 307.6332 -61549.8325 -37172.3761 308.9369 332.3566 345.0637 348637.1913 15.9167 15.1717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39990000 WRITING COORDINATES TO DCD FILE AT STEP 39990000 WRITING COORDINATES TO RESTART FILE AT STEP 39990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39990500 209.837 167.114 137.67 167.114 169.212 245.808 137.67 245.808 -317.238 GPRESSURE: 39990500 143.452 195.796 47.9346 149.315 151.991 198.808 14.8746 75.1925 -245.697 PRESSAVG: 39990500 15.0542 -48.4783 12.3215 -48.4783 41.2685 8.59283 12.3215 8.59283 42.4955 GPRESSAVG: 39990500 15.8772 -49.3582 11.8654 -47.6472 39.796 9.6876 12.6542 7.30034 43.2607 TIMING: 39990500 CPU: 12048, 0.00932624/step Wall: 12048, 0.00932624/step, 25.9308 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39990500 1932.3892 10465.1709 6850.3687 79.0899 -81633.5804 718.4650 0.0000 0.0000 24496.4483 -37091.6484 311.3041 -61588.0967 -36909.3952 309.8223 20.6037 16.5819 350449.1038 32.9394 32.9780 PRESSURE: 39991000 171.478 150.212 328.415 150.212 87.0294 211.308 328.415 211.308 -595.399 GPRESSURE: 39991000 251.372 47.7515 258.541 42.3101 -80.9056 92.6618 172.349 225.662 -478.073 PRESSAVG: 39991000 52.7798 -1.50641 13.9724 -1.50641 -37.5015 25.144 13.9724 25.144 -6.70401 GPRESSAVG: 39991000 51.4678 0.277239 13.4446 -1.78058 -37.9446 25.4256 12.5597 27.7581 -6.11156 TIMING: 39991000 CPU: 12052.6, 0.00922959/step Wall: 12052.6, 0.00922959/step, 25.6608 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39991000 1947.8226 10330.3580 6857.0138 93.9990 -81624.6587 605.9506 0.0000 0.0000 24364.8960 -37424.6187 309.6323 -61789.5146 -37245.5940 308.8670 -112.2972 -102.5355 350902.4858 2.8581 2.4706 LDB: ============= START OF LOAD BALANCING ============== 12057.8 LDB: ============== END OF LOAD BALANCING =============== 12057.8 LDB: =============== DONE WITH MIGRATION ================ 12057.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12058.2 LDB: Largest compute 3309 load 0.041420 is 12.6% of average load 0.328927 LDB: Average compute 0.011240 is 3.4% of average load 0.328927 LDB: TIME 12058.2 LOAD: AVG 0.328927 MAX 0.35084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12058.2 LOAD: AVG 0.328927 MAX 0.35084 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12058.2 LOAD: AVG 0.328927 MAX 0.346676 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12058.2 LDB: =============== DONE WITH MIGRATION ================ 12058.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39991500 161.29 -33.4792 -236.916 -33.4792 -464.362 162.089 -236.916 162.089 -122.309 GPRESSURE: 39991500 37.1673 99.5262 -241.389 -71.2178 -359.176 159.021 -296.94 174.441 -73.6369 PRESSAVG: 39991500 27.3018 -47.6311 2.87401 -47.6311 -35.9359 16.0236 2.87401 16.0236 -5.84414 GPRESSAVG: 39991500 28.6498 -47.5718 4.16045 -46.1996 -37.6919 16.2332 3.16748 17.5186 -7.44524 TIMING: 39991500 CPU: 12057.2, 0.00922574/step Wall: 12057.2, 0.00922574/step, 25.6488 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39991500 1860.1574 10419.0090 6955.9786 101.7377 -81171.2843 441.3678 0.0000 0.0000 24297.6809 -37095.3530 308.7781 -61393.0339 -36917.4658 308.5475 -141.7935 -131.8819 350974.4443 -4.8261 -5.4958 PRESSURE: 39992000 294.72 119.134 -81.0875 119.134 -59.3526 252.977 -81.0875 252.977 820.273 GPRESSURE: 39992000 299.749 36.4963 -81.3309 244.677 105.074 51.952 -229.817 189.643 695.565 PRESSAVG: 39992000 18.6278 -9.33577 4.77428 -9.33577 -41.5082 -6.25219 4.77428 -6.25219 -3.04939 GPRESSAVG: 39992000 18.4622 -10.5596 5.40542 -10.0874 -40.9332 -7.25154 4.48239 -8.42247 -5.22518 TIMING: 39992000 CPU: 12061.8, 0.009251/step Wall: 12061.8, 0.009251/step, 25.7178 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39992000 1858.8224 10509.1347 6894.6422 92.7228 -81327.3884 653.5713 0.0000 0.0000 24567.6024 -36750.8927 312.2083 -61318.4951 -36573.1007 310.5789 351.8800 366.7959 349892.3290 -8.6433 -9.2320 PRESSURE: 39992500 505.046 68.7034 -17.921 68.7034 301.328 -36.4237 -17.921 -36.4237 71.9309 GPRESSURE: 39992500 624.122 220.39 2.86527 207.829 255.698 -76.8568 2.00002 -58.5146 72.2534 PRESSAVG: 39992500 0.0295275 61.7299 30.197 61.7299 -10.0919 14.4457 30.197 14.4457 29.6729 GPRESSAVG: 39992500 0.28273 62.9272 29.8193 64.3687 -10.0566 14.0532 29.2831 13.3055 29.7889 TIMING: 39992500 CPU: 12066.5, 0.00931061/step Wall: 12066.5, 0.00931061/step, 25.8822 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39992500 1940.1039 10439.0938 6841.1323 91.4390 -81529.0266 856.5318 0.0000 0.0000 24625.4079 -36735.3179 312.9429 -61360.7258 -36554.1780 311.7790 292.7681 317.3579 350218.8202 6.5368 6.6717 LDB: ============= START OF LOAD BALANCING ============== 12072.7 LDB: ============== END OF LOAD BALANCING =============== 12072.7 LDB: =============== DONE WITH MIGRATION ================ 12072.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12073 LDB: Largest compute 3320 load 0.040856 is 12.4% of average load 0.329433 LDB: Average compute 0.011298 is 3.4% of average load 0.329433 LDB: TIME 12073 LOAD: AVG 0.329433 MAX 0.357744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12073 LOAD: AVG 0.329433 MAX 0.357744 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12073 LOAD: AVG 0.329433 MAX 0.347306 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12073 LDB: =============== DONE WITH MIGRATION ================ 12073 Info: useSync: 1 useProxySync: 0 PRESSURE: 39993000 -33.1308 114.197 196.615 114.197 -158.266 100.952 196.615 100.952 252.174 GPRESSURE: 39993000 214.601 95.2028 155.713 327.682 -261.128 231.909 60.4728 -16.9793 166.568 PRESSAVG: 39993000 48.2739 26.6244 65.6941 26.6244 -43.3032 -0.654741 65.6941 -0.654741 10.0455 GPRESSAVG: 39993000 49.2346 25.8883 63.0411 26.945 -42.1547 -0.503959 66.1527 -0.436452 9.26315 TIMING: 39993000 CPU: 12071.1, 0.0093615/step Wall: 12071.1, 0.0093615/step, 26.0224 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39993000 1879.6562 10478.1997 6898.9949 90.3030 -81219.3544 453.2374 0.0000 0.0000 24612.7985 -36806.1648 312.7826 -61418.9632 -36618.0959 310.7128 20.2590 40.0136 350617.0913 5.0054 5.4477 PRESSURE: 39993500 242.246 -29.6747 239.661 -29.6747 -96.8035 86.4084 239.661 86.4084 -289.282 GPRESSURE: 39993500 249.367 4.12596 364.133 50.0433 -116.672 169.397 369.243 119.178 -210.437 PRESSAVG: 39993500 29.335 -38.1385 68.1924 -38.1385 -41.7623 -17.997 68.1924 -17.997 -0.356573 GPRESSAVG: 39993500 28.5281 -38.6158 68.0984 -36.0051 -41.551 -18.6108 69.8517 -19.6123 0.363612 TIMING: 39993500 CPU: 12075.8, 0.00934509/step Wall: 12075.8, 0.00934509/step, 25.9755 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39993500 1953.7607 10479.2443 6891.7067 98.4486 -80991.8352 355.7395 0.0000 0.0000 24596.0800 -36616.8553 312.5702 -61212.9354 -36439.1659 312.3634 -47.9463 -25.9140 349229.9025 -4.2613 -4.2198 PRESSURE: 39994000 -326.319 -295.07 9.42413 -295.07 -187.555 208.826 9.42413 208.826 -700.968 GPRESSURE: 39994000 -363.812 -287.944 111.106 -270.132 -253.691 94.3477 42.0265 270.02 -582.313 PRESSAVG: 39994000 -65.1946 -10.9657 -44.0118 -10.9657 56.6114 -29.0191 -44.0118 -29.0191 20.5265 GPRESSAVG: 39994000 -65.4848 -11.294 -44.6921 -11.0542 56.1947 -30.6071 -43.4001 -29.9922 18.7114 TIMING: 39994000 CPU: 12080.5, 0.00928195/step Wall: 12080.5, 0.00928195/step, 25.7987 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39994000 1928.2529 10471.1509 6802.2204 91.6393 -81012.0538 435.4413 0.0000 0.0000 24419.6524 -36863.6968 310.3281 -61283.3492 -36681.3785 312.4329 -404.9470 -399.9387 350060.0688 3.9811 3.1404 PRESSURE: 39994500 30.8486 -268.378 -297.159 -268.378 -325.115 -271.782 -297.159 -271.782 -275.851 GPRESSURE: 39994500 14.2733 -183.644 -166.733 -345.882 -179.306 -231.465 -296.738 -193.285 -290.805 PRESSAVG: 39994500 -39.4334 -36.9999 -20.8326 -36.9999 31.6394 -67.5884 -20.8326 -67.5884 -3.01198 GPRESSAVG: 39994500 -39.3905 -36.9225 -19.1387 -39.6495 31.2631 -66.769 -21.3706 -66.6694 -2.40816 TIMING: 39994500 CPU: 12085.1, 0.00931982/step Wall: 12085.1, 0.00931982/step, 25.9026 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39994500 1933.7523 10452.7526 6882.7975 101.0620 -81495.0131 447.7082 0.0000 0.0000 24514.9708 -37161.9696 311.5394 -61676.9404 -36990.1208 309.7531 -190.0390 -151.9460 349169.8310 -3.6020 -3.5118 LDB: ============= START OF LOAD BALANCING ============== 12087.6 LDB: ============== END OF LOAD BALANCING =============== 12087.6 LDB: =============== DONE WITH MIGRATION ================ 12087.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12088 LDB: Largest compute 1184 load 0.042898 is 13.0% of average load 0.330238 LDB: Average compute 0.011304 is 3.4% of average load 0.330238 LDB: TIME 12088 LOAD: AVG 0.330238 MAX 0.356272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12088 LOAD: AVG 0.330238 MAX 0.356272 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12088 LOAD: AVG 0.330238 MAX 0.34775 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12088 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12088 WRITING COORDINATES TO DCD FILE AT STEP 39995000 WRITING COORDINATES TO RESTART FILE AT STEP 39995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39995000 -217.34 -115.962 192.307 -115.962 -346.604 -512.177 192.307 -512.177 -248.111 GPRESSURE: 39995000 -300.203 -22.8031 208.103 -166.204 -178.972 -434 330.686 -464.067 -257.878 PRESSAVG: 39995000 -53.2817 -58.0624 6.74233 -58.0624 22.7943 4.45662 6.74233 4.45662 21.3869 GPRESSAVG: 39995000 -53.6249 -58.0881 5.91103 -59.651 22.1122 2.99122 7.87521 4.06713 21.0398 TIMING: 39995000 CPU: 12089.8, 0.00941433/step Wall: 12089.8, 0.00941433/step, 26.164 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39995000 1902.3588 10447.9798 6862.0269 84.0093 -81113.7101 531.3059 0.0000 0.0000 24303.1800 -36982.8494 308.8480 -61286.0294 -36803.6199 310.9883 -270.6848 -245.6843 351899.2735 -3.0335 -3.4910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39995000 PRESSURE: 39995500 71.1811 -102.387 139.831 -102.387 438.464 248.478 139.831 248.478 341.761 GPRESSURE: 39995500 89.7454 -20.223 154.408 -23.1085 490.751 135.822 254.006 197.709 294.989 PRESSAVG: 39995500 -58.5764 -68.141 35.4683 -68.141 21.41 -50.1259 35.4683 -50.1259 -6.31374 GPRESSAVG: 39995500 -57.9908 -67.6216 35.9505 -66.4041 22.6467 -51.2034 34.5433 -49.3225 -5.70109 TIMING: 39995500 CPU: 12094.5, 0.0093229/step Wall: 12094.5, 0.0093229/step, 25.9086 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39995500 1924.8994 10393.5213 6907.7470 112.2737 -81326.5288 574.9627 0.0000 0.0000 24568.1270 -36844.9976 312.2150 -61413.1246 -36660.3318 310.5847 283.8021 291.8286 349179.3552 -14.4934 -13.6817 PRESSURE: 39996000 197.231 -339.062 -4.48841 -339.062 501.203 51.851 -4.48841 51.851 -155.854 GPRESSURE: 39996000 305.151 -295.112 -237.8 -225.288 484.711 -81.5411 26.8054 228.196 -179.343 PRESSAVG: 39996000 6.55818 -109.087 5.54919 -109.087 -17.1119 17.8996 5.54919 17.8996 -6.54782 GPRESSAVG: 39996000 9.24622 -108.417 2.65682 -107.607 -18.1841 16.7885 5.91691 16.5139 -6.23617 TIMING: 39996000 CPU: 12099.1, 0.00932621/step Wall: 12099.1, 0.00932621/step, 25.9165 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39996000 1873.0747 10516.7366 6834.3668 82.0744 -81427.5860 586.6259 0.0000 0.0000 24416.6945 -37118.0132 310.2905 -61534.7077 -36932.7026 310.3336 180.8598 203.5061 349581.4020 -5.7005 -5.0580 LDB: ============= START OF LOAD BALANCING ============== 12102.5 LDB: ============== END OF LOAD BALANCING =============== 12102.5 LDB: =============== DONE WITH MIGRATION ================ 12102.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12102.9 LDB: Largest compute 732 load 0.042028 is 12.8% of average load 0.328964 LDB: Average compute 0.011264 is 3.4% of average load 0.328964 LDB: TIME 12102.9 LOAD: AVG 0.328964 MAX 0.350702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12102.9 LOAD: AVG 0.328964 MAX 0.350702 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12102.9 LOAD: AVG 0.328964 MAX 0.346856 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12102.9 LDB: =============== DONE WITH MIGRATION ================ 12102.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39996500 -266.542 87.5515 65.8659 87.5515 -318.623 -130.11 65.8659 -130.11 28.054 GPRESSURE: 39996500 -120.539 94.9132 17.6134 233.725 -361.745 -134.054 115.715 23.4033 5.4369 PRESSAVG: 39996500 52.2524 -84.1784 47.4799 -84.1784 -22.0059 -35.5807 47.4799 -35.5807 14.7946 GPRESSAVG: 39996500 50.8309 -85.8718 49.8359 -83.239 -21.6999 -34.5576 47.9184 -35.0336 15.3618 TIMING: 39996500 CPU: 12103.8, 0.00931934/step Wall: 12103.8, 0.00931934/step, 25.8961 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39996500 1896.6570 10487.5765 6846.2141 82.2371 -81511.0263 572.6541 0.0000 0.0000 24272.7868 -37352.9006 308.4617 -61625.6874 -37173.6311 310.0280 -185.7036 -158.9492 350642.5437 15.0137 14.8310 PRESSURE: 39997000 3.7293 -34.9232 308.748 -34.9232 -497.346 -17.374 308.748 -17.374 694.852 GPRESSURE: 39997000 47.5538 30.0281 483.251 9.65567 -323.693 69.1769 121.016 -131.4 593.311 PRESSAVG: 39997000 9.88762 -90.7389 0.102407 -90.7389 -27.2056 -18.0247 0.102407 -18.0247 18.3094 GPRESSAVG: 39997000 8.71965 -91.5242 -2.2695 -93.3926 -26.0097 -17.4459 -0.687517 -17.9676 19.4397 TIMING: 39997000 CPU: 12108.5, 0.00929425/step Wall: 12108.5, 0.00929425/step, 25.8251 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39997000 1875.3058 10488.1181 6882.7178 93.7248 -81518.9618 672.2453 0.0000 0.0000 24600.9608 -36905.8892 312.6322 -61506.8500 -36721.9305 310.7452 67.0787 105.7240 350689.1684 0.3305 0.7166 PRESSURE: 39997500 -274.924 60.5347 71.1398 60.5347 -165.793 22.7404 71.1398 22.7404 -297.698 GPRESSURE: 39997500 -312.145 -26.5738 80.4553 13.2397 -89.135 -92.4447 189.147 -173.618 -289.767 PRESSAVG: 39997500 -33.2758 23.0926 -53.9007 23.0926 35.8552 45.8231 -53.9007 45.8231 -28.6453 GPRESSAVG: 39997500 -33.302 23.2689 -53.5205 24.4025 35.7851 44.0401 -52.659 45.8609 -28.8087 TIMING: 39997500 CPU: 12113.1, 0.00927964/step Wall: 12113.1, 0.00927964/step, 25.7832 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39997500 1932.8907 10452.5105 6884.6788 88.7690 -81420.2349 704.1358 0.0000 0.0000 24217.7515 -37139.4987 307.7623 -61357.2502 -36964.2126 310.3138 -246.1380 -230.3488 352484.9932 -8.6886 -8.7752 LDB: ============= START OF LOAD BALANCING ============== 12117.4 LDB: ============== END OF LOAD BALANCING =============== 12117.4 LDB: =============== DONE WITH MIGRATION ================ 12117.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12117.8 LDB: Largest compute 1184 load 0.042006 is 12.8% of average load 0.328956 LDB: Average compute 0.011220 is 3.4% of average load 0.328956 LDB: TIME 12117.8 LOAD: AVG 0.328956 MAX 0.360261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12117.8 LOAD: AVG 0.328956 MAX 0.360261 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12117.8 LOAD: AVG 0.328956 MAX 0.346456 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12117.8 LDB: =============== DONE WITH MIGRATION ================ 12117.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39998000 29.5524 -320.809 21.5754 -320.809 262.997 43.9942 21.5754 43.9942 -232.294 GPRESSURE: 39998000 120.188 -296.615 137.738 -351.284 301.881 -213.733 114.74 -17.9241 -226.155 PRESSAVG: 39998000 -23.8974 -66.7101 -0.570955 -66.7101 -15.1022 57.7589 -0.570955 57.7589 32.5511 GPRESSAVG: 39998000 -24.4552 -65.1653 -0.874515 -67.2433 -16.0794 57.3043 0.299771 58.5642 32.121 TIMING: 39998000 CPU: 12117.8, 0.00931713/step Wall: 12117.8, 0.00931713/step, 25.8861 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39998000 1899.4044 10420.9669 6913.9744 75.2743 -81491.2663 663.6907 0.0000 0.0000 24501.1248 -37016.8306 311.3635 -61517.9554 -36840.5016 310.4319 20.0851 65.3046 350168.2149 -2.1495 -2.8045 PRESSURE: 39998500 546.432 -212.554 -362.275 -212.554 125.785 -246.685 -362.275 -246.685 552.329 GPRESSURE: 39998500 550.052 -195.546 -422.034 -329.683 194.374 -335.266 -230.73 -269.468 522.994 PRESSAVG: 39998500 -50.6814 4.13038 14.7394 4.13038 33.2681 -4.95881 14.7394 -4.95881 1.16365 GPRESSAVG: 39998500 -50.2093 5.48275 15.2471 5.81659 35.1035 -6.72197 16.8931 -5.19438 0.599072 TIMING: 39998500 CPU: 12122.4, 0.00931425/step Wall: 12122.4, 0.00931425/step, 25.8768 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39998500 1839.0154 10509.0953 6892.3472 96.5213 -81452.4893 697.1392 0.0000 0.0000 24245.5882 -37172.7828 308.1161 -61418.3709 -36990.9866 310.1964 408.1820 422.4733 349713.1391 -5.4166 -4.8356 PRESSURE: 39999000 -336.407 -50.1121 -415.947 -50.1121 -187.467 -345.77 -415.947 -345.77 11.6096 GPRESSURE: 39999000 -229.651 -109.755 -403.598 65.8753 -283.061 -167.309 -394.161 -243.751 39.715 PRESSAVG: 39999000 28.6975 -3.56406 -73.6581 -3.56406 20.3606 -57.9739 -73.6581 -57.9739 -16.0485 GPRESSAVG: 39999000 28.0942 -5.30479 -72.6147 -3.96471 20.7599 -58.558 -72.7446 -57.6118 -15.422 TIMING: 39999000 CPU: 12127.1, 0.00935302/step Wall: 12127.1, 0.00935302/step, 25.9832 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39999000 1896.7643 10502.0558 6888.3931 88.8737 -81522.1666 604.8835 0.0000 0.0000 24630.3024 -36910.8937 313.0051 -61541.1961 -36742.6008 310.3756 -170.7546 -157.6658 349624.1207 11.0032 11.1440 LDB: ============= START OF LOAD BALANCING ============== 12132.3 LDB: ============== END OF LOAD BALANCING =============== 12132.3 LDB: =============== DONE WITH MIGRATION ================ 12132.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12132.7 LDB: Largest compute 3083 load 0.041766 is 12.7% of average load 0.330033 LDB: Average compute 0.011288 is 3.4% of average load 0.330033 LDB: TIME 12132.7 LOAD: AVG 0.330033 MAX 0.359504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12132.7 LOAD: AVG 0.330033 MAX 0.359504 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12132.7 LOAD: AVG 0.330033 MAX 0.347942 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12132.7 LDB: =============== DONE WITH MIGRATION ================ 12132.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39999500 -178.144 -143.952 -21.6707 -143.952 -217.577 323.956 -21.6707 323.956 -245.516 GPRESSURE: 39999500 -145.336 10.8479 118.066 -70.5809 -212.887 376.74 -147.625 285.636 -182.582 PRESSAVG: 39999500 34.534 -16.127 -11.9702 -16.127 -60.1199 22.1797 -11.9702 22.1797 -24.3372 GPRESSAVG: 39999500 36.553 -14.99 -11.5344 -16.419 -59.7804 23.487 -11.8853 20.5 -25.6799 TIMING: 39999500 CPU: 12131.8, 0.00935137/step Wall: 12131.8, 0.00935137/step, 25.9773 hours remaining, 3841.394531 MB of memory in use. ENERGY: 39999500 2000.6644 10548.1418 6900.2607 94.4001 -81338.2174 442.6243 0.0000 0.0000 24277.6427 -37074.4833 308.5234 -61352.1260 -36905.3041 310.6397 -213.7454 -180.2683 349740.5017 -16.6410 -16.3024 WRITING COORDINATES TO DCD FILE AT STEP 40000000 WRITING COORDINATES TO RESTART FILE AT STEP 40000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40000000 328.973 102.274 88.0434 102.274 -212.806 -104.561 88.0434 -104.561 798.543 GPRESSURE: 40000000 300.842 234.819 -50.8131 -18.1813 30.3241 -116.005 89.3424 51.8933 635.362 PRESSAVG: 40000000 92.9169 19.9739 7.91904 19.9739 -74.5257 -17.3124 7.91904 -17.3124 35.6085 GPRESSAVG: 40000000 93.08 21.835 9.29521 20.1997 -73.6643 -18.8493 8.59103 -15.5242 34.3835 TIMING: 40000000 CPU: 12136.4, 0.00928112/step Wall: 12136.4, 0.00928112/step, 25.7809 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000000 1907.9556 10457.2585 6910.6230 87.3163 -81824.2534 764.5887 0.0000 0.0000 24396.7654 -37299.7459 310.0373 -61696.5113 -37112.5781 310.3212 304.9033 322.1759 348786.5603 17.9999 17.9331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000000 PRESSURE: 40000500 -531.532 81.1344 -61.7468 81.1344 -319.62 169.93 -61.7468 169.93 55.5534 GPRESSURE: 40000500 -489.051 199.345 101.564 157.214 -286.027 77.2932 -238.112 29.0911 19.8084 PRESSAVG: 40000500 -14.4948 66.111 43.5668 66.111 -19.9696 -1.24146 43.5668 -1.24146 -21.3793 GPRESSAVG: 40000500 -15.8475 63.6529 43.0216 65.062 -20.0352 -0.453882 43.1474 -5.0166 -21.0227 TIMING: 40000500 CPU: 12141, 0.00929575/step Wall: 12141, 0.00929574/step, 25.8202 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40000500 1920.0845 10613.1684 6902.8496 82.1177 -81691.5159 699.9053 0.0000 0.0000 24348.1413 -37125.2491 309.4193 -61473.3904 -36947.7067 310.6331 -265.1996 -251.7563 350790.4608 -18.6145 -18.9685 LDB: ============= START OF LOAD BALANCING ============== 12147.2 LDB: ============== END OF LOAD BALANCING =============== 12147.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12147.2 LDB: ============= START OF LOAD BALANCING ============== 12147.6 LDB: Largest compute 3381 load 0.039819 is 12.1% of average load 0.329626 LDB: Average compute 0.011274 is 3.4% of average load 0.329626 LDB: TIME 12147.6 LOAD: AVG 0.329626 MAX 0.363556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12147.6 LOAD: AVG 0.329626 MAX 0.363556 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12147.6 LOAD: AVG 0.329626 MAX 0.347375 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12147.6 LDB: =============== DONE WITH MIGRATION ================ 12147.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40001000 0.308051 307.478 -74.6282 307.478 6.2115 487.812 -74.6282 487.812 470.065 GPRESSURE: 40001000 19.5765 256.041 -44.1672 198.833 5.13719 293.909 -220.514 363.715 547.951 PRESSAVG: 40001000 47.0004 18.7618 43.0637 18.7618 -19.5803 16.3797 43.0637 16.3797 -5.61355 GPRESSAVG: 40001000 48.9488 19.7118 41.4354 18.6319 -20.7346 16.0615 41.8716 18.3314 -6.39294 TIMING: 40001000 CPU: 12145.7, 0.00934112/step Wall: 12145.7, 0.00934112/step, 25.945 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40001000 1888.6944 10431.8855 6850.6065 82.8600 -81248.9109 454.8272 0.0000 0.0000 24582.5631 -36957.4743 312.3984 -61540.0374 -36776.0752 310.6104 158.8616 190.8882 351019.0832 7.2688 7.2737 PRESSURE: 40001500 121.739 -16.6286 -65.3278 -16.6286 -344.235 19.2003 -65.3278 19.2003 -346.615 GPRESSURE: 40001500 130.481 -71.7737 -2.99231 -7.85707 -250.262 57.3107 -331.117 138.144 -338.15 PRESSAVG: 40001500 -61.7628 25.4014 8.12764 25.4014 26.7118 34.7442 8.12764 34.7442 -16.2616 GPRESSAVG: 40001500 -61.2327 25.7207 9.87899 27.48 26.0078 33.2612 9.22463 34.5871 -15.8451 TIMING: 40001500 CPU: 12150.4, 0.00928049/step Wall: 12150.4, 0.00928049/step, 25.7753 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40001500 1914.0904 10484.6998 6931.0432 91.0955 -81333.3266 553.9949 0.0000 0.0000 24441.6220 -36916.7808 310.6073 -61358.4028 -36735.2810 311.9861 -189.7037 -152.6435 350335.7729 -17.1042 -17.0233 PRESSURE: 40002000 -403.922 -252.899 -50.8974 -252.899 -73.3485 -211.602 -50.8974 -211.602 157.622 GPRESSURE: 40002000 -376.201 -372.549 -219.385 -265.398 -51.8631 -84.6711 -35.1408 -285.409 162.681 PRESSAVG: 40002000 10.4324 1.58864 55.3774 1.58864 -33.4983 -16.7709 55.3774 -16.7709 -22.6718 GPRESSAVG: 40002000 11.2222 1.16358 55.5392 2.98447 -33.033 -15.3871 54.2678 -17.5788 -21.1268 TIMING: 40002000 CPU: 12155, 0.009293/step Wall: 12155, 0.009293/step, 25.8087 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40002000 1894.4562 10373.4581 6918.3542 85.3459 -81490.0299 612.1856 0.0000 0.0000 24619.4971 -36986.7328 312.8678 -61606.2299 -36806.3378 311.3348 -106.5496 -88.4611 350170.1051 -15.2459 -14.3125 PRESSURE: 40002500 -82.9832 -58.2768 -164.713 -58.2768 241.289 44.5805 -164.713 44.5805 -207.84 GPRESSURE: 40002500 -112.35 31.4328 -313.598 -64.1797 296.416 -54.4026 -42.9695 110.567 -134.867 PRESSAVG: 40002500 -39.5956 -1.12728 -50.3343 -1.12728 -43.9181 -23.3432 -50.3343 -23.3432 11.2249 GPRESSAVG: 40002500 -37.412 -4.00387 -51.7838 -1.31653 -45.6733 -23.1756 -52.0306 -20.9887 10.9551 TIMING: 40002500 CPU: 12159.7, 0.00931153/step Wall: 12159.7, 0.00931153/step, 25.8589 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40002500 1907.2131 10364.1132 6851.2342 88.2571 -81588.7198 613.0938 0.0000 0.0000 24815.2475 -36949.5608 315.3554 -61764.8083 -36757.7794 310.6738 -16.5116 16.3998 349574.1098 -24.0963 -24.0434 LDB: ============= START OF LOAD BALANCING ============== 12162.1 LDB: ============== END OF LOAD BALANCING =============== 12162.1 LDB: =============== DONE WITH MIGRATION ================ 12162.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12162.5 LDB: Largest compute 898 load 0.044220 is 13.4% of average load 0.329653 LDB: Average compute 0.011282 is 3.4% of average load 0.329653 LDB: TIME 12162.5 LOAD: AVG 0.329653 MAX 0.358904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12162.5 LOAD: AVG 0.329653 MAX 0.358904 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12162.5 LOAD: AVG 0.329653 MAX 0.347037 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12162.5 LDB: =============== DONE WITH MIGRATION ================ 12162.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40003000 -49.251 367.721 18.1971 367.721 -228.317 35.8413 18.1971 35.8413 -363.881 GPRESSURE: 40003000 -78.7806 261.855 28.545 231.744 -228.694 -45.2269 -120.473 -0.887448 -277.623 PRESSAVG: 40003000 -32.642 11.6876 -40.9571 11.6876 -52.6225 -80.893 -40.9571 -80.893 -0.454861 GPRESSAVG: 40003000 -33.1514 14.5633 -42.9476 12.2365 -50.5417 -81.2531 -39.5258 -83.018 -1.13469 TIMING: 40003000 CPU: 12164.3, 0.00935466/step Wall: 12164.3, 0.00935466/step, 25.9774 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40003000 1938.0115 10412.0442 6868.4489 87.8028 -81270.2406 547.5998 0.0000 0.0000 24458.4124 -36957.9211 310.8207 -61416.3335 -36781.8623 311.1695 -213.8164 -195.0325 350394.8726 -28.5731 -28.2759 PRESSURE: 40003500 -37.5483 39.1333 -66.912 39.1333 87.3493 -175.517 -66.912 -175.517 -709.067 GPRESSURE: 40003500 11.909 84.5754 -138.868 84.2343 82.0638 -20.0305 -116 -31.866 -742.644 PRESSAVG: 40003500 -3.28045 -17.5006 -88.3898 -17.5006 -6.74544 15.3608 -88.3898 15.3608 11.0694 GPRESSAVG: 40003500 -3.02399 -17.5475 -87.8913 -16.0235 -8.45846 15.5089 -87.618 18.366 10.7008 TIMING: 40003500 CPU: 12169, 0.00930749/step Wall: 12169, 0.00930749/step, 25.8451 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40003500 1885.2461 10475.4587 6855.4882 87.0098 -81376.8845 416.5828 0.0000 0.0000 24434.2345 -37222.8645 310.5134 -61657.0990 -37050.1614 310.0417 -219.7554 -216.2239 350086.7499 0.3478 -0.2605 PRESSURE: 40004000 2.57079 -67.3741 269.699 -67.3741 10.0152 -29.1338 269.699 -29.1338 145.262 GPRESSURE: 40004000 -46.874 -171.703 187.851 40.6573 107.74 26.9898 -60.7242 57.7064 189.746 PRESSAVG: 40004000 -1.09203 -9.10288 32.6576 -9.10288 -3.36294 35.8229 32.6576 35.8229 -20.9382 GPRESSAVG: 40004000 -2.27357 -8.07597 31.8827 -8.01551 -5.73011 36.7613 32.5051 32.53 -19.2511 TIMING: 40004000 CPU: 12173.7, 0.00936528/step Wall: 12173.7, 0.00936528/step, 26.0043 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40004000 1901.7034 10519.0257 6855.0961 82.9417 -81223.3671 359.6856 0.0000 0.0000 24241.2097 -37263.7049 308.0604 -61504.9145 -37089.0790 309.5096 52.6161 83.5372 350297.3771 -8.4644 -9.0849 LDB: ============= START OF LOAD BALANCING ============== 12177.1 LDB: ============== END OF LOAD BALANCING =============== 12177.1 LDB: =============== DONE WITH MIGRATION ================ 12177.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12177.5 LDB: Largest compute 3319 load 0.041179 is 12.5% of average load 0.329951 LDB: Average compute 0.011249 is 3.4% of average load 0.329951 LDB: TIME 12177.5 LOAD: AVG 0.329951 MAX 0.35368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12177.5 LOAD: AVG 0.329951 MAX 0.35368 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12177.5 LOAD: AVG 0.329951 MAX 0.34753 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12177.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12177.5 PRESSURE: 40004500 528.245 223.852 -230.979 223.852 373.103 -73.5981 -230.979 -73.5981 -249.248 GPRESSURE: 40004500 486.621 312.074 -234.027 124.847 401.228 -83.8824 -96.218 17.3491 -112.543 PRESSAVG: 40004500 56.7693 2.09057 -2.24793 2.09057 -4.09185 29.6597 -2.24793 29.6597 27.4962 GPRESSAVG: 40004500 54.2717 2.15698 -2.07132 5.05513 -2.57108 29.9521 -2.56596 29.1808 27.4706 TIMING: 40004500 CPU: 12178.4, 0.00935506/step Wall: 12178.4, 0.00935506/step, 25.9746 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40004500 1863.4624 10551.5158 6832.9898 87.0408 -81380.6565 597.2207 0.0000 0.0000 24318.9008 -37129.5262 309.0478 -61448.4270 -36954.8913 310.2805 217.3665 258.4352 349116.6781 26.7246 26.3904 WRITING COORDINATES TO DCD FILE AT STEP 40005000 WRITING COORDINATES TO RESTART FILE AT STEP 40005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40005000 -422.083 141.689 96.9766 141.689 364.944 -370.772 96.9766 -370.772 -28.0914 GPRESSURE: 40005000 -249.536 199.255 -89.2332 36.8204 263.351 -144.515 -42.7934 -422.226 -99.6884 PRESSAVG: 40005000 9.7386 1.31221 15.7787 1.31221 -27.9958 -35.4573 15.7787 -35.4573 7.37603 GPRESSAVG: 40005000 8.34632 0.684388 14.8398 -0.0837284 -27.2161 -36.526 17.319 -36.3205 5.48553 TIMING: 40005000 CPU: 12183.1, 0.00946943/step Wall: 12183.1, 0.00946943/step, 26.2908 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40005000 1906.4766 10390.7617 6831.1575 96.2424 -81408.2271 701.0047 0.0000 0.0000 24573.8417 -36908.7424 312.2876 -61482.5841 -36734.2767 310.0884 -28.4101 -28.6245 350101.4719 -3.6271 -4.4614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40005000 PRESSURE: 40005500 275.893 -31.9357 -66.6323 -31.9357 268.962 -36.6329 -66.6323 -36.6329 -232.692 GPRESSURE: 40005500 412.247 74.9175 -65.0352 78.4176 224.36 -28.4526 -91.9136 71.0575 -270.366 PRESSAVG: 40005500 33.98 -15.4733 -16.1292 -15.4733 5.31681 21.9663 -16.1292 21.9663 11.0209 GPRESSAVG: 40005500 33.8423 -14.9854 -16.0506 -16.4035 3.9471 22.1578 -15.7119 21.9696 10.4099 TIMING: 40005500 CPU: 12187.8, 0.00944413/step Wall: 12187.8, 0.00944413/step, 26.2193 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40005500 1952.7612 10562.4637 6910.8417 88.5559 -81667.0207 697.1013 0.0000 0.0000 24479.7390 -36975.5578 311.0917 -61455.2967 -36806.4617 311.2345 104.0544 122.0802 348755.7259 16.7725 16.0664 LDB: ============= START OF LOAD BALANCING ============== 12192.2 LDB: ============== END OF LOAD BALANCING =============== 12192.2 LDB: =============== DONE WITH MIGRATION ================ 12192.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12192.6 LDB: Largest compute 1184 load 0.042224 is 12.8% of average load 0.329374 LDB: Average compute 0.011244 is 3.4% of average load 0.329374 LDB: TIME 12192.6 LOAD: AVG 0.329374 MAX 0.370098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12192.6 LOAD: AVG 0.329374 MAX 0.370098 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12192.6 LOAD: AVG 0.329374 MAX 0.346895 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12192.6 LDB: =============== DONE WITH MIGRATION ================ 12192.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40006000 -346.151 60.5029 -238.996 60.5029 220.919 198.701 -238.996 198.701 -15.67 GPRESSURE: 40006000 -246.493 155.24 -66.5459 10.7184 261.57 238.671 -187.409 402.776 -110.718 PRESSAVG: 40006000 -5.86563 -22.7656 -2.32601 -22.7656 -11.9736 35.9145 -2.32601 35.9145 -3.55152 GPRESSAVG: 40006000 -7.72656 -21.4266 -2.16019 -23.4761 -12.1077 33.3018 -2.31106 35.7946 -4.12961 TIMING: 40006000 CPU: 12192.5, 0.00945081/step Wall: 12192.5, 0.00945081/step, 26.2365 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40006000 1865.8305 10352.6268 6850.6326 88.6584 -81318.2885 592.3274 0.0000 0.0000 24527.0318 -37041.1810 311.6927 -61568.2127 -36856.3476 311.2022 -46.9672 -31.8800 349248.9234 -7.1302 -7.9880 PRESSURE: 40006500 93.1357 290.275 3.67358 290.275 -155.609 312.772 3.67358 312.772 -75.1946 GPRESSURE: 40006500 148.061 228.561 147.988 175.844 -129.661 85.6198 38.0925 513.52 -100.094 PRESSAVG: 40006500 14.9066 2.48662 23.2595 2.48662 -11.8847 43.2483 23.2595 43.2483 0.587812 GPRESSAVG: 40006500 16.3502 5.21383 23.2779 1.47681 -10.3817 44.0573 23.8048 42.4616 -0.626215 TIMING: 40006500 CPU: 12197.2, 0.00929981/step Wall: 12197.2, 0.00929981/step, 25.816 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40006500 1888.4863 10396.8899 6843.0712 88.0174 -81259.1983 568.3678 0.0000 0.0000 24294.3876 -37179.9780 308.7362 -61474.3656 -37005.0991 309.8561 -45.8891 -27.2315 349383.8781 1.2033 1.7808 PRESSURE: 40007000 -173.13 -182.231 -242.896 -182.231 145.741 -240.825 -242.896 -240.825 -554.416 GPRESSURE: 40007000 -128.849 -204.493 -297.351 -52.5253 61.0204 -100.595 -286.289 -136.644 -499.242 PRESSAVG: 40007000 -46.8557 2.35564 31.7963 2.35564 24.6408 -2.50267 31.7963 -2.50267 7.0643 GPRESSAVG: 40007000 -48.7994 1.13719 30.264 3.63453 22.816 -1.89936 30.211 -5.45951 6.30162 TIMING: 40007000 CPU: 12201.8, 0.00930206/step Wall: 12201.8, 0.00930206/step, 25.821 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40007000 1895.6706 10525.9431 6911.9810 73.8969 -81640.9850 726.6034 0.0000 0.0000 24528.5002 -36978.3899 311.7114 -61506.8901 -36796.4433 310.2673 -193.9350 -189.0234 350394.9848 -5.0502 -6.5606 LDB: ============= START OF LOAD BALANCING ============== 12207.1 LDB: ============== END OF LOAD BALANCING =============== 12207.1 LDB: =============== DONE WITH MIGRATION ================ 12207.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12207.5 LDB: Largest compute 166 load 0.041633 is 12.7% of average load 0.328824 LDB: Average compute 0.011222 is 3.4% of average load 0.328824 LDB: TIME 12207.5 LOAD: AVG 0.328824 MAX 0.363562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12207.5 LOAD: AVG 0.328824 MAX 0.363562 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12207.5 LOAD: AVG 0.328824 MAX 0.346612 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12207.5 LDB: =============== DONE WITH MIGRATION ================ 12207.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40007500 -151.447 -258.549 111.803 -258.549 95.7349 -130.058 111.803 -130.058 -329.806 GPRESSURE: 40007500 -159.635 -225.201 -3.06165 -327.45 67.9673 -12.1748 -1.45906 -210.13 -215.108 PRESSAVG: 40007500 -9.87874 -65.5237 42.0387 -65.5237 -0.494538 18.9458 42.0387 18.9458 -3.24129 GPRESSAVG: 40007500 -11.4938 -64.4926 41.7688 -65.13 -0.476576 19.5234 44.8813 18.7316 -4.07883 TIMING: 40007500 CPU: 12206.5, 0.00929592/step Wall: 12206.5, 0.00929592/step, 25.8026 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40007500 1904.6791 10472.2265 6911.8193 96.4255 -81469.7277 735.9114 0.0000 0.0000 24497.1367 -36851.5292 311.3128 -61348.6659 -36666.9002 311.6181 -128.5059 -102.2585 351066.6587 -4.5382 -5.3497 PRESSURE: 40008000 -447.296 -135.269 151.202 -135.269 -143.486 194.343 151.202 194.343 -268.413 GPRESSURE: 40008000 -448.547 -84.8051 173.263 -24.5466 -156.642 124.214 13.0436 -18.3035 -177.737 PRESSAVG: 40008000 -19.9218 -68.2094 -13.8815 -68.2094 -9.97433 -41.55 -13.8815 -41.55 26.6032 GPRESSAVG: 40008000 -18.5114 -67.1313 -13.5408 -67.4354 -10.95 -40.988 -13.8778 -40.8217 25.6377 TIMING: 40008000 CPU: 12211.1, 0.00920847/step Wall: 12211.1, 0.00920847/step, 25.5586 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40008000 1886.1832 10342.5329 6875.1709 89.8808 -81364.6508 505.8601 0.0000 0.0000 24416.2638 -37248.7592 310.2851 -61665.0230 -37074.3552 310.4225 -286.3982 -260.9752 349407.7829 -1.0976 -1.2746 PRESSURE: 40008500 42.7468 -38.1376 -180.321 -38.1376 -125.222 256.71 -180.321 256.71 -129.307 GPRESSURE: 40008500 -21.195 -81.4548 -48.1411 -69.2333 -89.1144 280.625 -22.3813 284.543 -107.124 PRESSAVG: 40008500 59.6865 -24.5935 -9.54342 -24.5935 -69.1764 0.136375 -9.54342 0.136375 4.99488 GPRESSAVG: 40008500 60.1814 -25.6068 -8.22322 -23.518 -68.4566 2.01331 -12.0175 1.72454 4.66687 TIMING: 40008500 CPU: 12215.7, 0.00928167/step Wall: 12215.7, 0.00928167/step, 25.7605 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40008500 1853.7135 10447.1987 6878.7351 89.4270 -81474.6162 649.3876 0.0000 0.0000 24431.6197 -37124.5347 310.4802 -61556.1545 -36942.4494 309.4575 -70.5939 -72.4780 350789.1692 -1.4983 -1.2028 LDB: ============= START OF LOAD BALANCING ============== 12221.9 LDB: ============== END OF LOAD BALANCING =============== 12221.9 LDB: =============== DONE WITH MIGRATION ================ 12221.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12222.3 LDB: Largest compute 656 load 0.042950 is 13.0% of average load 0.329989 LDB: Average compute 0.011279 is 3.4% of average load 0.329989 LDB: TIME 12222.3 LOAD: AVG 0.329989 MAX 0.358994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12222.3 LOAD: AVG 0.329989 MAX 0.358994 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12222.3 LOAD: AVG 0.329989 MAX 0.347803 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12222.3 LDB: =============== DONE WITH MIGRATION ================ 12222.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40009000 28.0844 -91.92 -103.429 -91.92 402.095 -2.84519 -103.429 -2.84519 -148.981 GPRESSURE: 40009000 97.8109 75.1073 -85.5411 -299.394 376.001 3.31271 -108.87 -105.101 -128.908 PRESSAVG: 40009000 43.5214 -22.9031 41.7287 -22.9031 12.9945 -32.9985 41.7287 -32.9985 40.0652 GPRESSAVG: 40009000 46.1105 -23.5798 42.618 -21.3465 12.8393 -32.1003 40.9634 -34.2671 40.5907 TIMING: 40009000 CPU: 12220.4, 0.00934592/step Wall: 12220.4, 0.00934592/step, 25.9375 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40009000 1932.4871 10453.7193 6858.1253 81.5108 -81644.1768 592.5386 0.0000 0.0000 24555.8631 -37169.9327 312.0591 -61725.7958 -36987.3308 309.2583 93.7328 114.9680 349313.0251 32.1937 33.1801 PRESSURE: 40009500 -263.759 -98.816 173.495 -98.816 -212.574 -245.222 173.495 -245.222 -384.084 GPRESSURE: 40009500 -218.396 -25.0049 238.034 6.72754 -299.834 -216.934 77.6596 -280.787 -302.462 PRESSAVG: 40009500 -10.2821 -38.7987 12.508 -38.7987 5.49903 -20.935 12.508 -20.935 40.0383 GPRESSAVG: 40009500 -8.66748 -38.7879 14.3996 -37.6005 5.8869 -21.5671 10.3184 -22.2424 41.1056 TIMING: 40009500 CPU: 12225, 0.00929251/step Wall: 12225, 0.00929251/step, 25.788 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40009500 1917.9095 10510.2010 6884.9369 98.3958 -81194.2808 635.8968 0.0000 0.0000 24497.2289 -36649.7118 311.3140 -61146.9407 -36476.5343 311.0998 -286.8053 -273.5637 351722.5298 11.7517 12.7750 WRITING COORDINATES TO DCD FILE AT STEP 40010000 WRITING COORDINATES TO RESTART FILE AT STEP 40010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40010000 -319.288 -122.341 -17.989 -122.341 47.5906 -218.598 -17.989 -218.598 -19.4755 GPRESSURE: 40010000 -174.621 -143.535 -93.6515 -44.6594 132.358 -99.7478 132.21 -37.3983 -84.885 PRESSAVG: 40010000 73.4892 -2.68918 26.2127 -2.68918 -8.63939 -37.2143 26.2127 -37.2143 25.2827 GPRESSAVG: 40010000 72.2579 -3.5725 24.2135 -3.21783 -8.55426 -38.6416 27.6218 -35.7552 26.7587 TIMING: 40010000 CPU: 12229.7, 0.00934116/step Wall: 12229.7, 0.00934116/step, 25.9217 hours remaining, 3841.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40010000 1861.0352 10435.8137 6909.4615 82.9258 -81243.1809 453.7211 0.0000 0.0000 24515.7709 -36984.4526 311.5496 -61500.2236 -36806.8378 312.0061 -97.0578 -42.3825 348753.2683 30.0442 30.1541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40010000 PRESSURE: 40010500 -227.611 -412.041 132.242 -412.041 -267.275 109.112 132.242 109.112 -326.205 GPRESSURE: 40010500 -258.969 -263.263 -93.8123 -223.141 -241.52 71.4491 389.322 122.996 -297.474 PRESSAVG: 40010500 49.6253 -6.55556 16.9173 -6.55556 -15.6783 -75.6202 16.9173 -75.6202 -7.54082 GPRESSAVG: 40010500 48.7418 -5.53981 19.3912 -6.61703 -14.227 -76.8248 17.8451 -75.9407 -7.34414 TIMING: 40010500 CPU: 12234.4, 0.00931606/step Wall: 12234.4, 0.00931606/step, 25.8508 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40010500 1884.0517 10385.0806 6891.2415 86.5646 -80976.0369 281.9626 0.0000 0.0000 24626.6306 -36820.5054 312.9584 -61447.1360 -36644.9584 311.0733 -273.6969 -265.9880 349977.1516 8.8020 9.0569 LDB: ============= START OF LOAD BALANCING ============== 12236.8 LDB: ============== END OF LOAD BALANCING =============== 12236.8 LDB: =============== DONE WITH MIGRATION ================ 12236.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12237.2 LDB: Largest compute 1972 load 0.039010 is 11.8% of average load 0.329288 LDB: Average compute 0.011246 is 3.4% of average load 0.329288 LDB: TIME 12237.2 LOAD: AVG 0.329288 MAX 0.358063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12237.2 LOAD: AVG 0.329288 MAX 0.358063 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12237.2 LOAD: AVG 0.329288 MAX 0.346828 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12237.2 LDB: =============== DONE WITH MIGRATION ================ 12237.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40011000 -394.575 89.9339 -66.6575 89.9339 -247.299 65.6385 -66.6575 65.6385 -204.784 GPRESSURE: 40011000 -464.141 -8.4211 -135.712 4.55141 -127.836 17.6351 76.5904 119.166 -240.288 PRESSAVG: 40011000 -4.08985 9.40379 77.8999 9.40379 -54.6472 38.3098 77.8999 38.3098 26.2068 GPRESSAVG: 40011000 -3.06448 8.04493 78.2237 9.39858 -55.5157 38.9992 75.6527 36.8353 27.8585 TIMING: 40011000 CPU: 12239.1, 0.00937166/step Wall: 12239.1, 0.00937166/step, 26.0038 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40011000 1917.8248 10350.5727 6839.4274 91.6038 -81353.0566 602.6788 0.0000 0.0000 24514.3984 -37036.5508 311.5322 -61550.9492 -36861.7076 310.7631 -282.2195 -277.4219 352005.4269 -10.8434 -10.2406 PRESSURE: 40011500 113.132 -130.352 -480.682 -130.352 468.311 -233.823 -480.682 -233.823 -28.7984 GPRESSURE: 40011500 205.742 -139.853 -583.013 0.359969 370.67 -213.706 -316.33 -10.0784 71.5359 PRESSAVG: 40011500 16.2276 1.5925 1.53883 1.5925 15.5647 -56.2839 1.53883 -56.2839 13.7549 GPRESSAVG: 40011500 15.0761 3.07332 0.433125 2.3951 16.7611 -54.674 2.26966 -56.3067 13.2707 TIMING: 40011500 CPU: 12243.7, 0.00930934/step Wall: 12243.7, 0.00930934/step, 25.8295 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40011500 1835.3665 10587.4981 6872.8560 95.7365 -81317.9234 529.1856 0.0000 0.0000 24524.1884 -36873.0923 311.6566 -61397.2807 -36698.2945 311.3319 184.2151 215.9829 349924.0248 15.1824 15.0359 PRESSURE: 40012000 493.613 -311.367 160.13 -311.367 32.565 -95.5405 160.13 -95.5405 321.402 GPRESSURE: 40012000 484.278 -246.406 143.957 -298.762 116.807 -164.837 106.981 -22.6586 367.635 PRESSAVG: 40012000 26.8507 -45.1833 0.436867 -45.1833 -0.251139 15.1955 0.436867 15.1955 5.56599 GPRESSAVG: 40012000 27.3587 -46.0825 1.65289 -44.7695 1.4864 15.4545 1.98228 15.6556 6.65141 TIMING: 40012000 CPU: 12248.4, 0.00930562/step Wall: 12248.4, 0.00930562/step, 25.8179 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40012000 1879.9954 10521.0827 6846.0148 78.7236 -81346.1288 619.0265 0.0000 0.0000 24576.1500 -36825.1359 312.3169 -61401.2859 -36642.8858 311.6059 282.5266 322.9067 350662.4292 10.7218 11.8322 LDB: ============= START OF LOAD BALANCING ============== 12251.8 LDB: ============== END OF LOAD BALANCING =============== 12251.8 LDB: =============== DONE WITH MIGRATION ================ 12251.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12252.1 LDB: Largest compute 3083 load 0.041402 is 12.6% of average load 0.329221 LDB: Average compute 0.011229 is 3.4% of average load 0.329221 LDB: TIME 12252.1 LOAD: AVG 0.329221 MAX 0.3524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12252.1 LOAD: AVG 0.329221 MAX 0.3524 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12252.1 LOAD: AVG 0.329221 MAX 0.346969 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12252.1 LDB: =============== DONE WITH MIGRATION ================ 12252.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40012500 176.108 -59.5001 92.2811 -59.5001 -95.6108 -145.479 92.2811 -145.479 114.89 GPRESSURE: 40012500 109.943 70.6279 129.852 16.0555 44.8626 -125.247 49.5061 63.5147 130.255 PRESSAVG: 40012500 1.3352 8.19654 72.9015 8.19654 33.5008 -20.8678 72.9015 -20.8678 -9.00563 GPRESSAVG: 40012500 0.973421 7.8846 71.6339 7.6656 34.3639 -19.422 73.6146 -20.6063 -11.1275 TIMING: 40012500 CPU: 12253, 0.00926855/step Wall: 12253, 0.00926856/step, 25.7138 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40012500 1868.8002 10475.6097 6875.5417 92.0196 -81058.6644 554.3287 0.0000 0.0000 24301.2119 -36891.1525 308.8230 -61192.3644 -36711.4277 311.0940 65.1290 95.0202 350913.1624 8.6101 8.0700 PRESSURE: 40013000 -698.716 -291.488 -362.286 -291.488 -553.468 -148.936 -362.286 -148.936 -62.1973 GPRESSURE: 40013000 -555.05 -252.42 -250.66 -256.524 -615.086 -37.668 -158.034 -225.314 -42.388 PRESSAVG: 40013000 4.16408 -29.0545 29.8242 -29.0545 -40.3365 1.51539 29.8242 1.51539 -2.98392 GPRESSAVG: 40013000 3.80586 -29.2821 31.501 -29.3588 -40.3183 -1.3367 30.2065 4.17471 -3.64082 TIMING: 40013000 CPU: 12257.7, 0.00932876/step Wall: 12257.7, 0.00932876/step, 25.8795 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40013000 1959.2426 10534.9962 6922.9901 82.8196 -81019.1909 382.8167 0.0000 0.0000 24367.4678 -36768.8579 309.6650 -61136.3256 -36601.9965 310.9760 -438.1273 -404.1747 350858.1734 -13.0521 -13.3844 PRESSURE: 40013500 -335.255 -67.7518 -20.7615 -67.7518 653.477 -42.5353 -20.7615 -42.5353 -140.316 GPRESSURE: 40013500 -260.481 -249.449 68.9267 58.3283 524.423 -47.427 84.2316 -197.704 -69.2755 PRESSAVG: 40013500 -33.6043 1.6827 33.6922 1.6827 6.12576 5.19096 33.6922 5.19096 -48.9187 GPRESSAVG: 40013500 -33.2158 4.12034 32.4044 1.24676 4.66517 6.92098 35.1868 5.13793 -48.3912 TIMING: 40013500 CPU: 12262.3, 0.00931241/step Wall: 12262.3, 0.00931241/step, 25.8329 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40013500 1902.3293 10374.4612 6896.0789 100.9165 -81414.3651 714.2067 0.0000 0.0000 24583.9127 -36842.4598 312.4156 -61426.3725 -36658.6299 311.8602 59.3020 64.8891 350319.0731 -25.4657 -25.6473 LDB: ============= START OF LOAD BALANCING ============== 12266.6 LDB: ============== END OF LOAD BALANCING =============== 12266.6 LDB: =============== DONE WITH MIGRATION ================ 12266.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12267 LDB: Largest compute 3368 load 0.040559 is 12.4% of average load 0.327845 LDB: Average compute 0.011239 is 3.4% of average load 0.327845 LDB: TIME 12267 LOAD: AVG 0.327845 MAX 0.353596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.39 MB LDB: TIME 12267 LOAD: AVG 0.327845 MAX 0.353596 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: TIME 12267 LOAD: AVG 0.327845 MAX 0.344629 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3841.39 MB LDB: ============== END OF LOAD BALANCING =============== 12267 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12267 PRESSURE: 40014000 -355.72 20.8301 -21.5285 20.8301 34.0542 -496.267 -21.5285 -496.267 -643.893 GPRESSURE: 40014000 -271.371 -17.7298 16.2356 214.199 2.13137 -477.856 -232.225 -511.214 -677.442 PRESSAVG: 40014000 15.4041 37.2774 28.5805 37.2774 29.5182 54.0689 28.5805 54.0689 17.6357 GPRESSAVG: 40014000 13.9806 37.1149 29.9469 38.237 29.3847 53.8311 28.3114 55.4895 18.4675 TIMING: 40014000 CPU: 12267, 0.00927907/step Wall: 12267, 0.00927907/step, 25.7391 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40014000 1888.4340 10541.3670 6858.6334 107.5752 -81338.2362 591.4941 0.0000 0.0000 24254.8692 -37095.8632 308.2340 -61350.7325 -36920.5689 310.9101 -321.8531 -315.5602 351407.3540 20.8527 20.6109 PRESSURE: 40014500 328.87 -124.817 -578.51 -124.817 -662.498 276.909 -578.51 276.909 35.5723 GPRESSURE: 40014500 182.441 -59.6987 -432.081 -13.4239 -626.647 233.08 -408.547 336.947 167.643 PRESSAVG: 40014500 39.2015 70.6645 18.3814 70.6645 -67.4248 -10.74 18.3814 -10.74 -13.6921 GPRESSAVG: 40014500 37.9948 72.318 17.3124 71.0598 -67.6055 -12.6543 18.0867 -8.64636 -13.8117 TIMING: 40014500 CPU: 12271.7, 0.00937137/step Wall: 12271.7, 0.00937137/step, 25.9938 hours remaining, 3841.394531 MB of memory in use. ENERGY: 40014500 1915.2465 10395.9630 6835.3074 89.7207 -81268.2381 564.0662 0.0000 0.0000 24201.6871 -37266.2472 307.5582 -61467.9343 -37095.7207 310.0168 -99.3520 -92.1877 349964.0773 -13.9718 -14.4742 WRITING COORDINATES TO DCD FILE AT STEP 40015000 WRITING COORDINATES TO RESTART FILE AT STEP 40015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40015000 692.881 -210.801 -114.558 -210.801 455.409 -132.302 -114.558 -132.302 146.326 GPRESSURE: 40015000 797.348 15.3244 -239.602 -65.8616 524.24 50.6765 -44.2212 -214.186 85.5645 PRESSAVG: 40015000 24.9936 -53.4455 -4.36148 -53.4455 -55.3774 -28.2162 -4.36148 -28.2162 40.5609 GPRESSAVG: 40015000 25.7383 -56.1714 -5.0968 -53.6881 -54.2617 -28.0659 -4.84532 -28.0608 39.2515 TIMING: 40015000 CPU: 12276.3, 0.00939575/step Wall: 12276.3, 0.00939575/step, 26.0601 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40015000 1915.8276 10539.8171 6851.8708 86.4584 -81488.0601 704.0611 0.0000 0.0000 24377.3575 -37012.6675 309.7906 -61390.0250 -36839.2288 310.7886 431.5388 469.0509 350046.5325 3.3923 3.5761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40015000 LDB: ============= START OF LOAD BALANCING ============== 12281.6 LDB: ============== END OF LOAD BALANCING =============== 12281.6 LDB: =============== DONE WITH MIGRATION ================ 12281.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12282 LDB: Largest compute 1184 load 0.042342 is 12.8% of average load 0.330124 LDB: Average compute 0.011264 is 3.4% of average load 0.330124 LDB: TIME 12282 LOAD: AVG 0.330124 MAX 0.359733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12282 LOAD: AVG 0.330124 MAX 0.359733 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12282 LOAD: AVG 0.330124 MAX 0.348047 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12282 LDB: =============== DONE WITH MIGRATION ================ 12282 Info: useSync: 1 useProxySync: 0 PRESSURE: 40015500 258.274 -119.705 175.524 -119.705 -178.046 -155.907 175.524 -155.907 590.702 GPRESSURE: 40015500 213.041 -172.626 68.4441 -131.539 -107.677 -70.9826 -30.1681 -124.32 597.181 PRESSAVG: 40015500 52.0775 -15.0752 -8.18249 -15.0752 -16.3051 -39.2389 -8.18249 -39.2389 -3.20955 GPRESSAVG: 40015500 51.503 -18.9506 -10.4874 -14.8382 -16.9691 -38.5082 -8.88416 -39.5841 -4.99699 TIMING: 40015500 CPU: 12281, 0.00933826/step Wall: 12281, 0.00933826/step, 25.8994 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40015500 1917.9374 10398.1957 6811.5043 97.1483 -81319.1690 597.7875 0.0000 0.0000 24237.4988 -37259.0971 308.0133 -61496.5959 -37077.4423 310.0938 223.6436 234.1819 350625.4807 10.8543 9.8456 PRESSURE: 40016000 35.9353 97.7173 -12.7888 97.7173 197.096 -306.196 -12.7888 -306.196 29.265 GPRESSURE: 40016000 44.6968 141.775 48.8724 183.207 102.224 -290.11 -2.31181 -253.303 180.944 PRESSAVG: 40016000 16.0044 -28.8504 -50.0717 -28.8504 -50.5884 -23.266 -50.0717 -23.266 6.09259 GPRESSAVG: 40016000 13.6302 -29.8661 -49.0291 -29.5059 -51.605 -24.8279 -51.0485 -21.6124 6.53386 TIMING: 40016000 CPU: 12285.6, 0.00924319/step Wall: 12285.6, 0.00924319/step, 25.6345 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40016000 1932.8942 10535.1198 6898.2211 96.4927 -81488.0907 890.6619 0.0000 0.0000 24178.9880 -36955.7130 307.2697 -61134.7011 -36776.3061 309.2192 87.4320 109.2885 351310.1592 -9.4971 -10.4803 PRESSURE: 40016500 -618.52 -50.2497 37.811 -50.2497 81.5644 -132.944 37.811 -132.944 -748.139 GPRESSURE: 40016500 -544.344 -37.0618 16.079 172.763 -58.2772 -294.516 -13.4513 -57.8082 -629.356 PRESSAVG: 40016500 6.87325 -32.7277 51.8421 -32.7277 -0.942095 -0.272556 51.8421 -0.272556 11.1597 GPRESSAVG: 40016500 7.94826 -32.1244 50.903 -32.8553 0.291372 -0.618439 51.8606 -1.31904 9.02741 TIMING: 40016500 CPU: 12290.3, 0.00924876/step Wall: 12290.3, 0.00924876/step, 25.6486 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40016500 1936.7118 10413.9399 6889.1153 78.9340 -81007.3624 469.8845 0.0000 0.0000 24424.8155 -36793.9614 310.3937 -61218.7769 -36619.1433 311.4924 -428.3651 -410.6592 352368.6852 5.6969 5.7557 LDB: ============= START OF LOAD BALANCING ============== 12296.4 LDB: ============== END OF LOAD BALANCING =============== 12296.4 LDB: =============== DONE WITH MIGRATION ================ 12296.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12296.8 LDB: Largest compute 1404 load 0.043713 is 13.3% of average load 0.327898 LDB: Average compute 0.011194 is 3.4% of average load 0.327898 LDB: TIME 12296.8 LOAD: AVG 0.327898 MAX 0.355249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12296.8 LOAD: AVG 0.327898 MAX 0.355249 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12296.8 LOAD: AVG 0.327898 MAX 0.34549 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12296.8 LDB: =============== DONE WITH MIGRATION ================ 12296.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40017000 -332.799 199.809 -163.184 199.809 251.727 122.483 -163.184 122.483 240.11 GPRESSURE: 40017000 -261.523 195.183 -92.3579 156.254 197.02 94.102 -44.7823 151.761 283.504 PRESSAVG: 40017000 -22.7011 -19.9458 -15.7315 -19.9458 20.5311 20.5696 -15.7315 20.5696 -10.951 GPRESSAVG: 40017000 -22.8809 -19.7073 -16.1023 -20.1287 20.7971 21.6489 -14.2514 20.7101 -10.4441 TIMING: 40017000 CPU: 12294.9, 0.00929309/step Wall: 12294.9, 0.00929309/step, 25.7703 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40017000 1919.9645 10382.7277 6910.4272 86.5563 -81210.6748 622.7028 0.0000 0.0000 24407.4558 -36880.8406 310.1731 -61288.2963 -36704.9423 311.0545 53.0128 73.0004 353170.4100 -4.3737 -4.1760 PRESSURE: 40017500 135.012 -61.9155 -39.6531 -61.9155 -32.7982 131.159 -39.6531 131.159 375.899 GPRESSURE: 40017500 288.349 -39.7025 19.5135 47.9854 -250.073 -25.3 96.285 -63.8052 502.87 PRESSAVG: 40017500 -1.25182 -25.8922 -21.6093 -25.8922 -2.00338 -53.316 -21.6093 -53.316 4.1404 GPRESSAVG: 40017500 -0.423133 -27.4953 -22.0556 -25.3469 -4.10022 -52.8255 -20.6435 -55.9821 5.19856 TIMING: 40017500 CPU: 12299.6, 0.00930689/step Wall: 12299.6, 0.00930689/step, 25.8072 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40017500 1836.0881 10304.5252 6889.1184 83.6204 -81392.9267 652.3107 0.0000 0.0000 24461.0066 -37166.2574 310.8537 -61627.2640 -36984.9811 310.2921 159.3710 180.3820 350631.9369 0.2951 0.2251 PRESSURE: 40018000 -197.6 23.786 -290.673 23.786 3.86925 -233.27 -290.673 -233.27 230.459 GPRESSURE: 40018000 -57.3439 1.70058 -186.968 258.322 55.511 -187.675 -175.12 -196.824 173.113 PRESSAVG: 40018000 9.25097 -67.9962 -31.9459 -67.9962 -3.93069 41.7268 -31.9459 41.7268 -12.9563 GPRESSAVG: 40018000 11.5881 -65.1503 -31.2555 -67.2954 -3.29226 41.4976 -32.7168 42.3514 -15.6763 TIMING: 40018000 CPU: 12304.2, 0.00934996/step Wall: 12304.2, 0.00934996/step, 25.9254 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40018000 1822.2855 10460.2628 6921.1805 88.6631 -81254.0536 590.4970 0.0000 0.0000 24499.8534 -36871.3112 311.3473 -61371.1646 -36698.4315 310.2932 12.2426 57.0934 350630.4877 -2.5453 -2.4602 PRESSURE: 40018500 124.999 -175.448 67.6273 -175.448 -526.572 -100.086 67.6273 -100.086 -437.716 GPRESSURE: 40018500 43.7596 -251.024 82.2297 -285.709 -477.916 161.45 19.495 -105.928 -335.216 PRESSAVG: 40018500 19.3455 48.0264 -16.3409 48.0264 -67.7053 2.07874 -16.3409 2.07874 -1.34603 GPRESSAVG: 40018500 20.3882 48.2214 -17.752 43.018 -66.8771 1.40229 -15.8455 5.5022 -1.17717 TIMING: 40018500 CPU: 12308.9, 0.00931004/step Wall: 12308.9, 0.00931004/step, 25.8134 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40018500 1918.1156 10358.7797 6848.6503 90.8390 -81398.4858 706.0550 0.0000 0.0000 24361.9272 -37114.1190 309.5945 -61476.0461 -36933.3978 310.8035 -279.7628 -256.4576 351323.0435 -16.5686 -15.8887 LDB: ============= START OF LOAD BALANCING ============== 12311.4 LDB: ============== END OF LOAD BALANCING =============== 12311.4 LDB: =============== DONE WITH MIGRATION ================ 12311.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12311.7 LDB: Largest compute 3084 load 0.043339 is 13.2% of average load 0.329228 LDB: Average compute 0.011244 is 3.4% of average load 0.329228 LDB: TIME 12311.7 LOAD: AVG 0.329228 MAX 0.354554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12311.7 LOAD: AVG 0.329228 MAX 0.354554 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12311.7 LOAD: AVG 0.329228 MAX 0.346682 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12311.7 LDB: =============== DONE WITH MIGRATION ================ 12311.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40019000 219.732 208.625 75.314 208.625 185.162 -180.157 75.314 -180.157 317.826 GPRESSURE: 40019000 135.925 230.328 148.207 222.962 204.224 -304.432 123.433 -20.2151 353.936 PRESSAVG: 40019000 42.4692 -14.7365 29.7803 -14.7365 -31.8035 -67.5789 29.7803 -67.5789 -3.5645 GPRESSAVG: 40019000 43.0653 -15.068 30.0181 -13.4305 -30.6094 -66.8856 28.9617 -69.2831 -3.23364 TIMING: 40019000 CPU: 12313.6, 0.00932355/step Wall: 12313.6, 0.00932355/step, 25.8495 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40019000 1933.4652 10366.8219 6852.1391 93.4847 -81410.7522 723.4102 0.0000 0.0000 24477.1695 -36964.2616 311.0591 -61441.4311 -36784.9249 310.5871 240.9067 231.3617 351039.5688 2.3671 3.0741 PRESSURE: 40019500 353.583 -160.717 -43.0276 -160.717 -188.353 -31.5883 -43.0276 -31.5883 -236.66 GPRESSURE: 40019500 321.914 -443.053 5.27389 -247.487 -154.187 -119.981 -301.74 59.5906 -259.953 PRESSAVG: 40019500 15.0919 -7.15672 38.5422 -7.15672 -42.967 -0.806211 38.5422 -0.806211 -2.13374 GPRESSAVG: 40019500 14.2761 -7.28401 40.7678 -9.20309 -41.7868 -1.36199 36.383 -1.62799 -2.33932 TIMING: 40019500 CPU: 12318.2, 0.00929351/step Wall: 12318.2, 0.0092935/step, 25.7649 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40019500 1949.8562 10461.3616 6841.7294 85.9662 -81303.6610 657.3892 0.0000 0.0000 24573.2797 -36734.0787 312.2804 -61307.3584 -36553.9112 310.4866 -23.8100 -30.7421 349932.8570 -10.0029 -9.9500 WRITING COORDINATES TO DCD FILE AT STEP 40020000 WRITING COORDINATES TO RESTART FILE AT STEP 40020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40020000 194.833 -124.207 6.5241 -124.207 681.21 429.926 6.5241 429.926 967.613 GPRESSURE: 40020000 290.021 -25.8708 -35.3284 -98.3124 728.872 349.963 -38.7425 454.004 835.39 PRESSAVG: 40020000 -2.34783 -14.5859 13.6165 -14.5859 -22.7031 48.344 13.6165 48.344 0.9315 GPRESSAVG: 40020000 0.724172 -14.8323 14.5072 -14.0656 -22.2243 47.0255 11.9489 48.0023 0.318634 TIMING: 40020000 CPU: 12322.8, 0.00928941/step Wall: 12322.8, 0.00928941/step, 25.7523 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40020000 1874.2889 10386.0562 6950.3184 95.3188 -81248.3398 548.2830 0.0000 0.0000 24208.0244 -37186.0499 307.6387 -61394.0744 -37012.3617 310.0563 614.5519 618.0944 349584.7918 -8.0398 -7.0605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40020000 LDB: ============= START OF LOAD BALANCING ============== 12326.3 LDB: ============== END OF LOAD BALANCING =============== 12326.3 LDB: =============== DONE WITH MIGRATION ================ 12326.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12326.6 LDB: Largest compute 1184 load 0.043796 is 13.2% of average load 0.330875 LDB: Average compute 0.011304 is 3.4% of average load 0.330875 LDB: TIME 12326.6 LOAD: AVG 0.330875 MAX 0.358629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12326.6 LOAD: AVG 0.330875 MAX 0.358629 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12326.6 LOAD: AVG 0.330875 MAX 0.348351 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12326.6 LDB: =============== DONE WITH MIGRATION ================ 12326.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40020500 -266.36 18.4635 34.3447 18.4635 93.9724 107.392 34.3447 107.392 -525.849 GPRESSURE: 40020500 -247.095 66.1117 41.5056 108.383 108.877 99.336 -133.608 116.906 -472.935 PRESSAVG: 40020500 -24.5665 -43.6501 21.6154 -43.6501 40.0481 16.9998 21.6154 16.9998 35.2744 GPRESSAVG: 40020500 -23.1043 -42.8654 20.1438 -43.9414 38.6552 16.7489 22.7127 15.4959 35.8925 TIMING: 40020500 CPU: 12327.5, 0.00932564/step Wall: 12327.5, 0.00932564/step, 25.8515 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40020500 1890.0516 10451.4298 6873.5443 87.8479 -81359.0169 434.7097 0.0000 0.0000 24289.2275 -37332.2060 308.6707 -61621.4334 -37147.3318 309.7794 -232.7457 -203.7178 349996.4281 16.9187 17.1478 PRESSURE: 40021000 -154.22 -266.028 72.8569 -266.028 -113.676 -191.175 72.8569 -191.175 91.4059 GPRESSURE: 40021000 -104.808 -185.086 28.1118 -253.131 -45.9126 -14.1661 291.969 -288.958 53.7081 PRESSAVG: 40021000 -8.84909 -1.20196 -7.44699 -1.20196 -57.5804 -7.701 -7.44699 -7.701 -0.906369 GPRESSAVG: 40021000 -8.10381 -2.40111 -7.15537 -1.58894 -57.6244 -6.90474 -5.30063 -7.49785 -0.627099 TIMING: 40021000 CPU: 12332.1, 0.00926741/step Wall: 12332.1, 0.00926741/step, 25.6887 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40021000 1905.1976 10442.1915 6927.9386 106.3282 -81425.1811 552.6949 0.0000 0.0000 24296.7231 -37194.1071 308.7659 -61490.8301 -37005.5931 309.9725 -58.8298 -32.3374 350865.2220 -22.4453 -22.1184 PRESSURE: 40021500 494.907 242.327 142.099 242.327 23.782 -73.4604 142.099 -73.4604 153.356 GPRESSURE: 40021500 692.45 36.2036 173.754 225.448 -61.9772 -195.145 81.8913 -123.814 135.751 PRESSAVG: 40021500 61.5958 51.8057 -4.59632 51.8057 -33.2074 -45.0223 -4.59632 -45.0223 25.0011 GPRESSAVG: 40021500 61.7458 52.2329 -3.86421 53.0198 -32.3426 -45.392 -4.59067 -42.8159 23.5508 TIMING: 40021500 CPU: 12336.8, 0.00930758/step Wall: 12336.8, 0.00930758/step, 25.7988 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40021500 1904.0020 10497.8938 6925.4129 104.3817 -81593.1879 783.0854 0.0000 0.0000 24331.7435 -37046.6687 309.2110 -61378.4122 -36869.8844 309.9422 224.0148 255.4080 351085.6549 17.7965 17.6514 LDB: ============= START OF LOAD BALANCING ============== 12341.1 LDB: ============== END OF LOAD BALANCING =============== 12341.1 LDB: =============== DONE WITH MIGRATION ================ 12341.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12341.5 LDB: Largest compute 1140 load 0.041654 is 12.7% of average load 0.328894 LDB: Average compute 0.011236 is 3.4% of average load 0.328894 LDB: TIME 12341.5 LOAD: AVG 0.328894 MAX 0.36268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12341.5 LOAD: AVG 0.328894 MAX 0.36268 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12341.5 LOAD: AVG 0.328894 MAX 0.346742 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12341.5 LDB: =============== DONE WITH MIGRATION ================ 12341.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40022000 -336.338 89.2036 237.753 89.2036 -442.213 81.4679 237.753 81.4679 -94.6577 GPRESSURE: 40022000 -260 118.102 209.688 51.0209 -424.645 104.407 81.2221 21.9036 -108.865 PRESSAVG: 40022000 105.536 -8.99686 27.0904 -8.99686 -125.087 -43.6223 27.0904 -43.6223 0.748725 GPRESSAVG: 40022000 104.916 -8.8083 26.7034 -8.9253 -124.518 -44.4074 29.8246 -43.7762 0.0255482 TIMING: 40022000 CPU: 12341.5, 0.00934041/step Wall: 12341.5, 0.00934041/step, 25.8885 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40022000 1964.1347 10501.8022 6891.0392 84.5871 -81590.4404 707.6977 0.0000 0.0000 24436.7388 -37004.4408 310.5453 -61441.1796 -36831.8038 310.6066 -291.0696 -264.5033 350864.1104 -6.2673 -6.5253 PRESSURE: 40022500 -286.075 -81.641 -105.602 -81.641 -475.646 -113.428 -105.602 -113.428 710.825 GPRESSURE: 40022500 -182.195 -119.694 -142.21 -108.084 -350.441 -132.797 29.5182 -169.074 550.641 PRESSAVG: 40022500 60.0831 -11.1639 73.2037 -11.1639 -61.5143 -111.486 73.2037 -111.486 -13.0471 GPRESSAVG: 40022500 59.1431 -10.6565 71.8868 -12.609 -60.3852 -111.661 72.0742 -110.596 -13.1109 TIMING: 40022500 CPU: 12346.1, 0.00925339/step Wall: 12346.1, 0.00925339/step, 25.646 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40022500 1924.3865 10504.3981 6875.4538 78.6807 -81227.0698 326.7613 0.0000 0.0000 24649.9314 -36867.4580 313.2545 -61517.3895 -36692.0368 311.0999 -16.9653 6.0016 349452.8937 -4.8261 -4.7843 PRESSURE: 40023000 70.1153 89.5038 99.6581 89.5038 421.167 -77.1133 99.6581 -77.1133 -49.4597 GPRESSURE: 40023000 164.156 218.436 45.3831 97.9195 389.139 3.21464 -78.0263 -2.79278 -89.205 PRESSAVG: 40023000 20.334 40.1259 57.4286 40.1259 0.879007 -73.7309 57.4286 -73.7309 24.2227 GPRESSAVG: 40023000 20.4637 40.6207 58.1224 39.2063 3.22561 -74.2292 55.7939 -73.2019 24.5697 TIMING: 40023000 CPU: 12350.8, 0.00932504/step Wall: 12350.8, 0.00932505/step, 25.8433 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40023000 1874.3707 10429.2374 6892.6145 90.7048 -81541.9719 611.5554 0.0000 0.0000 24521.7524 -37121.7367 311.6256 -61643.4891 -36947.6259 310.9150 147.2741 154.6964 350092.3491 15.1452 16.0863 LDB: ============= START OF LOAD BALANCING ============== 12356 LDB: ============== END OF LOAD BALANCING =============== 12356 LDB: =============== DONE WITH MIGRATION ================ 12356 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12356.4 LDB: Largest compute 3084 load 0.043358 is 13.2% of average load 0.329698 LDB: Average compute 0.011269 is 3.4% of average load 0.329698 LDB: TIME 12356.4 LOAD: AVG 0.329698 MAX 0.358276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12356.4 LOAD: AVG 0.329698 MAX 0.358276 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12356.4 LOAD: AVG 0.329698 MAX 0.347544 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12356.4 LDB: =============== DONE WITH MIGRATION ================ 12356.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40023500 -366.117 -137 -67.3089 -137 -1120.2 329.764 -67.3089 329.764 -304.934 GPRESSURE: 40023500 -325.299 -75.6999 -42.516 -206.167 -1078.59 272.869 -120.181 405.38 -284.988 PRESSAVG: 40023500 89.6468 -46.1255 -62.6314 -46.1255 -92.7115 -15.1317 -62.6314 -15.1317 -25.8717 GPRESSAVG: 40023500 91.2795 -45.2349 -61.5442 -46.5496 -94.8603 -15.0192 -63.7324 -14.7899 -23.9059 TIMING: 40023500 CPU: 12355.4, 0.00932238/step Wall: 12355.4, 0.00932238/step, 25.8347 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40023500 1933.9219 10408.4021 6905.2618 89.7926 -81210.6612 392.3026 0.0000 0.0000 24391.7852 -37089.1948 309.9740 -61480.9800 -36914.1194 310.2539 -597.0849 -562.9584 350936.8998 -9.6455 -9.1622 PRESSURE: 40024000 -435.931 -214.495 -75.6097 -214.495 -496.944 -79.0035 -75.6097 -79.0035 -218.682 GPRESSURE: 40024000 -266.503 -453.624 -139.29 -280.747 -497.698 -88.196 -62.3874 12.7566 -377.398 PRESSAVG: 40024000 -1.71305 -69 83.4156 -69 -17.8249 -19.8661 83.4156 -19.8661 5.65908 GPRESSAVG: 40024000 -1.48584 -69.0491 83.4152 -70.1199 -17.6139 -19.1728 84.5881 -20.4322 7.38494 TIMING: 40024000 CPU: 12360.1, 0.00927041/step Wall: 12360.1, 0.00927041/step, 25.6893 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40024000 1850.1091 10422.1496 6917.8305 83.2243 -81397.9771 672.7715 0.0000 0.0000 24263.3293 -37188.5629 308.3415 -61451.8922 -37019.2436 310.1384 -383.8522 -380.5331 350681.7537 -4.6263 -3.9049 PRESSURE: 40024500 -547.938 -178.672 -48.4902 -178.672 -25.4295 137.746 -48.4902 137.746 31.2244 GPRESSURE: 40024500 -495.335 -184.861 98.1019 -33.2921 12.6258 101.186 -60.4654 212.293 -42.8666 PRESSAVG: 40024500 -30.1754 -38.9324 44.1895 -38.9324 23.5145 -34.3142 44.1895 -34.3142 -4.16751 GPRESSAVG: 40024500 -28.9972 -38.7624 45.1959 -39.4093 24.2213 -35.607 41.6893 -33.232 -4.13765 TIMING: 40024500 CPU: 12364.7, 0.00922333/step Wall: 12364.7, 0.00922333/step, 25.5576 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40024500 1950.9608 10366.2137 6860.6089 89.4890 -81403.3051 670.5533 0.0000 0.0000 24660.6858 -36804.7936 313.3912 -61465.4793 -36624.9896 310.5447 -180.7143 -175.1920 351273.9607 -3.6095 -2.9712 LDB: ============= START OF LOAD BALANCING ============== 12370.8 LDB: ============== END OF LOAD BALANCING =============== 12370.8 LDB: =============== DONE WITH MIGRATION ================ 12370.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12371.2 LDB: Largest compute 832 load 0.040971 is 12.5% of average load 0.328909 LDB: Average compute 0.011230 is 3.4% of average load 0.328909 LDB: TIME 12371.2 LOAD: AVG 0.328909 MAX 0.354444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12371.2 LOAD: AVG 0.328909 MAX 0.354444 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12371.2 LOAD: AVG 0.328909 MAX 0.346674 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12371.2 LDB: =============== DONE WITH MIGRATION ================ 12371.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40025000 WRITING COORDINATES TO RESTART FILE AT STEP 40025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40025000 -300.497 -160.719 -352.055 -160.719 149.047 268.124 -352.055 268.124 619.515 GPRESSURE: 40025000 -23.756 -59.3519 -221.163 -245.366 11.6996 216.345 -266.855 145.739 546.789 PRESSAVG: 40025000 38.4178 20.924 -9.85039 20.924 -9.71732 -3.07205 -9.85039 -3.07205 2.67547 GPRESSAVG: 40025000 37.2123 21.418 -8.86143 18.9593 -13.2274 -3.96652 -6.57568 -3.4717 4.36315 TIMING: 40025000 CPU: 12369.3, 0.00931982/step Wall: 12369.3, 0.00931982/step, 25.8237 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40025000 1933.9246 10289.2367 6825.1237 101.2260 -81400.1884 683.0435 0.0000 0.0000 24579.6202 -36988.0136 312.3610 -61567.6338 -36813.6217 311.3289 156.0218 178.2441 351580.8054 10.4586 9.4493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40025000 PRESSURE: 40025500 -25.2944 25.8049 -306.133 25.8049 345.104 4.90862 -306.133 4.90862 541.337 GPRESSURE: 40025500 58.454 13.1008 -335.977 28.4592 327.075 8.10866 -293.19 -3.86284 572.914 PRESSAVG: 40025500 -43.8011 -41.3518 13.3482 -41.3518 11.6977 5.12027 13.3482 5.12027 7.01867 GPRESSAVG: 40025500 -44.0361 -43.7747 12.5961 -39.835 12.6381 5.01032 12.1302 6.88554 7.35388 TIMING: 40025500 CPU: 12374, 0.00928046/step Wall: 12374, 0.00928046/step, 25.7133 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40025500 1913.6100 10423.6445 6899.5509 89.5160 -81437.1622 857.0633 0.0000 0.0000 24389.7925 -36863.9849 309.9487 -61253.7774 -36691.8497 310.8669 287.0487 319.4809 350368.2022 -8.3616 -8.0147 PRESSURE: 40026000 -441.205 253.625 189.13 253.625 105.11 -29.5879 189.13 -29.5879 323.497 GPRESSURE: 40026000 -261.248 194.233 243.303 94.4363 -56.1268 -77.6003 109.937 241.38 361.636 PRESSAVG: 40026000 -60.8385 19.5136 -27.5004 19.5136 79.0809 -52.9949 -27.5004 -52.9949 23.7382 GPRESSAVG: 40026000 -59.7994 19.8221 -27.2936 18.7489 79.8199 -53.1254 -28.3698 -52.7056 24.1147 TIMING: 40026000 CPU: 12378.6, 0.00929639/step Wall: 12378.6, 0.00929639/step, 25.7562 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40026000 1901.3604 10485.6965 6956.6415 90.7240 -81580.4271 777.8839 0.0000 0.0000 24642.2128 -36725.9080 313.1564 -61368.1208 -36553.0260 311.3465 -4.1994 14.7538 352057.0000 13.9935 14.7117 PRESSURE: 40026500 219.962 38.0332 367.453 38.0332 163.998 -157.154 367.453 -157.154 76.5409 GPRESSURE: 40026500 215.542 137.614 233.161 92.7263 198.475 -275.676 377.579 115.966 66.056 PRESSAVG: 40026500 -13.1922 -41.1673 2.94136 -41.1673 31.7733 -22.9502 2.94136 -22.9502 0.51604 GPRESSAVG: 40026500 -14.2732 -40.6094 3.25172 -40.1086 31.8797 -23.1299 4.17554 -21.7494 1.58658 TIMING: 40026500 CPU: 12383.3, 0.00932186/step Wall: 12383.3, 0.00932186/step, 25.8254 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40026500 1877.6857 10471.4772 6881.2369 93.4649 -81265.0782 385.6808 0.0000 0.0000 24502.7256 -37052.8071 311.3838 -61555.5327 -36872.4600 311.2490 153.5004 160.0243 349871.1807 6.3657 6.3977 LDB: ============= START OF LOAD BALANCING ============== 12385.7 LDB: ============== END OF LOAD BALANCING =============== 12385.7 LDB: =============== DONE WITH MIGRATION ================ 12385.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12386.1 LDB: Largest compute 3310 load 0.042753 is 13.0% of average load 0.328666 LDB: Average compute 0.011250 is 3.4% of average load 0.328666 LDB: TIME 12386.1 LOAD: AVG 0.328666 MAX 0.35915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12386.1 LOAD: AVG 0.328666 MAX 0.35915 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12386.1 LOAD: AVG 0.328666 MAX 0.346359 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12386.1 LDB: =============== DONE WITH MIGRATION ================ 12386.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40027000 226.772 123.258 419.447 123.258 219.406 -35.5136 419.447 -35.5136 58.757 GPRESSURE: 40027000 302.626 268.279 277.767 132.946 205.394 -189.034 466.139 -21.1444 99.4664 PRESSAVG: 40027000 21.8206 14.9109 8.88183 14.9109 -18.8967 3.63922 8.88183 3.63922 27.2882 GPRESSAVG: 40027000 20.1228 14.2913 8.26716 14.0272 -19.3329 4.3739 9.13552 4.28993 28.4091 TIMING: 40027000 CPU: 12387.9, 0.00932841/step Wall: 12387.9, 0.00932841/step, 25.8423 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40027000 1918.7624 10398.9894 6834.2506 91.7010 -81402.7535 698.7031 0.0000 0.0000 24143.7814 -37316.5656 306.8223 -61460.3470 -37141.7246 309.4382 168.3115 202.4955 350243.2353 10.0707 9.7330 PRESSURE: 40027500 8.97028 -87.567 70.0835 -87.567 -260.586 209.476 70.0835 209.476 64.7138 GPRESSURE: 40027500 -206.268 -174.487 -1.63479 -27.1414 36.4055 234.68 -11.4504 313.588 48.9215 PRESSAVG: 40027500 23.6917 20.4267 10.9469 20.4267 -14.8738 -8.39239 10.9469 -8.39239 -20.2719 GPRESSAVG: 40027500 23.7852 22.0352 11.426 21.3069 -11.164 -10.0825 10.592 -9.7857 -21.867 TIMING: 40027500 CPU: 12392.6, 0.00927788/step Wall: 12392.6, 0.00927788/step, 25.701 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40027500 1910.4906 10350.7646 6879.8372 85.5721 -81527.8181 672.3876 0.0000 0.0000 24231.1815 -37397.5844 307.9330 -61628.7659 -37221.5296 308.7090 -62.3006 -40.3136 350844.8396 -3.8180 -3.0819 PRESSURE: 40028000 -74.0464 143.107 -187.388 143.107 -30.405 131.344 -187.388 131.344 538.116 GPRESSURE: 40028000 104.712 160.763 -186.844 113.511 29.0741 187.734 -231.946 191.993 422.015 PRESSAVG: 40028000 -74.824 -30.5608 -24.1434 -30.5608 19.7338 4.42626 -24.1434 4.42626 -16.0371 GPRESSAVG: 40028000 -74.6606 -31.1843 -24.2978 -29.893 22.7732 5.62973 -23.3042 3.17329 -16.7926 TIMING: 40028000 CPU: 12397.2, 0.00929774/step Wall: 12397.2, 0.00929774/step, 25.7547 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40028000 1916.8264 10513.3150 6828.1481 81.7016 -81560.1106 807.1256 0.0000 0.0000 24393.5297 -37019.4642 309.9961 -61412.9938 -36845.2213 309.8767 144.5549 185.2669 351174.3121 -23.7091 -22.8933 LDB: ============= START OF LOAD BALANCING ============== 12400.6 LDB: ============== END OF LOAD BALANCING =============== 12400.6 LDB: =============== DONE WITH MIGRATION ================ 12400.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12401 LDB: Largest compute 1184 load 0.042035 is 12.8% of average load 0.327606 LDB: Average compute 0.011212 is 3.4% of average load 0.327606 LDB: TIME 12401 LOAD: AVG 0.327606 MAX 0.351152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12401 LOAD: AVG 0.327606 MAX 0.351152 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12401 LOAD: AVG 0.327606 MAX 0.345416 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12401 LDB: =============== DONE WITH MIGRATION ================ 12401 Info: useSync: 1 useProxySync: 0 PRESSURE: 40028500 -165.931 100.524 47.896 100.524 -123.964 174.986 47.896 174.986 -1.67194 GPRESSURE: 40028500 -13.6082 30.3277 1.19198 2.99631 -286.641 178.559 5.46153 224.273 24.0125 PRESSAVG: 40028500 20.4279 -28.6593 8.90483 -28.6593 -71.6076 -3.39598 8.90483 -3.39598 -18.1916 GPRESSAVG: 40028500 19.3852 -27.5055 10.3331 -28.4345 -70.6901 -2.26821 8.88468 -0.796064 -17.0174 TIMING: 40028500 CPU: 12401.9, 0.00932145/step Wall: 12401.9, 0.00932145/step, 25.8191 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40028500 1933.3033 10446.7168 6882.5504 91.3518 -81665.7419 778.9389 0.0000 0.0000 24365.7066 -37167.1740 309.6426 -61532.8806 -36995.9330 309.7720 -97.1890 -92.0790 351886.1008 -23.1238 -22.7741 PRESSURE: 40029000 276.875 -180.477 47.3946 -180.477 -140.779 -282.461 47.3946 -282.461 472.772 GPRESSURE: 40029000 275.305 -312.212 130.526 -23.1817 -127.558 -240.85 38.5814 -149.648 457.779 PRESSAVG: 40029000 5.12669 -76.4591 5.21493 -76.4591 22.9588 37.4211 5.21493 37.4211 -20.5058 GPRESSAVG: 40029000 7.33719 -76.318 5.97328 -74.466 24.1391 36.5367 3.22641 37.156 -20.3512 TIMING: 40029000 CPU: 12406.5, 0.00930597/step Wall: 12406.5, 0.00930597/step, 25.775 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40029000 1867.0104 10435.7515 6902.6417 88.7970 -81742.7860 624.2508 0.0000 0.0000 24374.1782 -37450.1564 309.7502 -61824.3346 -37268.5227 310.2161 202.9560 201.8419 348929.7790 2.5266 3.7084 PRESSURE: 40029500 -129.604 -56.6036 216.176 -56.6036 -277.694 -103.249 216.176 -103.249 32.6692 GPRESSURE: 40029500 -295.746 118.007 132.755 -118.493 -91.0959 -122.98 340.756 -62.2533 123.594 PRESSAVG: 40029500 46.3616 -20.3237 30.629 -20.3237 -17.4385 -60.1179 30.629 -60.1179 -15.1143 GPRESSAVG: 40029500 45.4753 -20.9442 29.4217 -21.4375 -15.7142 -58.1797 29.4193 -59.0478 -15.4351 TIMING: 40029500 CPU: 12411.2, 0.00933177/step Wall: 12411.2, 0.00933178/step, 25.8451 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40029500 1887.2421 10393.9738 6858.0172 91.2731 -81382.9020 490.7841 0.0000 0.0000 24377.3217 -37284.2901 309.7902 -61661.6118 -37112.8266 309.2153 -124.8765 -87.7492 351449.0486 4.6030 4.7753 LDB: ============= START OF LOAD BALANCING ============== 12415.5 LDB: ============== END OF LOAD BALANCING =============== 12415.5 LDB: =============== DONE WITH MIGRATION ================ 12415.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12415.9 LDB: Largest compute 1184 load 0.043325 is 13.2% of average load 0.327891 LDB: Average compute 0.011230 is 3.4% of average load 0.327891 LDB: TIME 12415.9 LOAD: AVG 0.327891 MAX 0.354857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12415.9 LOAD: AVG 0.327891 MAX 0.354857 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12415.9 LOAD: AVG 0.327891 MAX 0.345467 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12415.9 LDB: =============== DONE WITH MIGRATION ================ 12415.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40030000 WRITING COORDINATES TO RESTART FILE AT STEP 40030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40030000 -137.131 420.391 194.252 420.391 -234.854 41.8198 194.252 41.8198 22.1875 GPRESSURE: 40030000 -133.541 431.814 140.041 267.461 -175.013 158.486 189.378 138.136 43.4573 PRESSAVG: 40030000 14.1706 13.729 1.66481 13.729 -3.62542 -17.4946 1.66481 -17.4946 -8.69577 GPRESSAVG: 40030000 16.2318 12.0479 2.46881 12.6084 -4.66387 -17.6008 1.69386 -18.0107 -8.19469 TIMING: 40030000 CPU: 12415.9, 0.00935978/step Wall: 12415.9, 0.00935978/step, 25.9214 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40030000 1914.0546 10375.5308 6894.7253 108.3415 -81636.2472 699.1419 0.0000 0.0000 24478.0384 -37166.4148 311.0701 -61644.4533 -36991.9294 310.3298 -116.5991 -88.3658 351615.3229 0.6165 1.1244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40030000 PRESSURE: 40030500 132.038 -272.385 -116.598 -272.385 587.917 78.2213 -116.598 78.2213 -152.193 GPRESSURE: 40030500 232.084 -130.331 -268.172 -166.578 568.412 131.727 25.1011 44.6268 -154.327 PRESSAVG: 40030500 -33.5343 -43.27 -20.7236 -43.27 27.8598 5.57725 -20.7236 5.57725 24.7674 GPRESSAVG: 40030500 -32.3133 -42.6306 -19.6638 -43.9469 28.049 5.83856 -21.199 6.91426 23.8731 TIMING: 40030500 CPU: 12420.5, 0.00931064/step Wall: 12420.5, 0.00931064/step, 25.784 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40030500 1895.4024 10504.8070 6834.8944 100.4631 -81754.8914 792.6161 0.0000 0.0000 24468.2100 -37158.4984 310.9452 -61626.7084 -36983.4973 309.4054 189.2540 215.3897 350384.6863 6.3643 6.5363 PRESSURE: 40031000 258.719 -37.8627 -112.953 -37.8627 393.383 443.375 -112.953 443.375 109.828 GPRESSURE: 40031000 228.054 -30.086 -134.346 165.448 484.896 235.416 -487.181 401.812 85.4888 PRESSAVG: 40031000 -4.07188 0.505145 52.7133 0.505145 44.2934 19.7317 52.7133 19.7317 0.96851 GPRESSAVG: 40031000 -3.89042 -0.776672 52.4277 0.792371 46.1002 19.6059 51.7931 20.8844 1.00414 TIMING: 40031000 CPU: 12425.2, 0.00929646/step Wall: 12425.2, 0.00929646/step, 25.7434 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40031000 1922.6022 10505.4908 6852.3043 98.9191 -81322.1144 555.7374 0.0000 0.0000 24366.6400 -37020.4207 309.6544 -61387.0607 -36846.4359 310.9289 253.9769 266.1462 349913.9683 13.7300 14.4046 LDB: ============= START OF LOAD BALANCING ============== 12430.5 LDB: ============== END OF LOAD BALANCING =============== 12430.5 LDB: =============== DONE WITH MIGRATION ================ 12430.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12430.8 LDB: Largest compute 1620 load 0.039783 is 12.0% of average load 0.330571 LDB: Average compute 0.011302 is 3.4% of average load 0.330571 LDB: TIME 12430.8 LOAD: AVG 0.330571 MAX 0.358202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12430.8 LOAD: AVG 0.330571 MAX 0.358202 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12430.8 LOAD: AVG 0.330571 MAX 0.348508 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12430.8 LDB: =============== DONE WITH MIGRATION ================ 12430.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40031500 -65.7166 -143.434 -14.133 -143.434 -51.8222 172.931 -14.133 172.931 -382.396 GPRESSURE: 40031500 -184.164 -126.734 93.6391 -53.7467 -11.4683 58.2937 58.7209 184.196 -243.652 PRESSAVG: 40031500 -95.5379 -4.62654 -10.0426 -4.62654 59.0744 76.0898 -10.0426 76.0898 7.83015 GPRESSAVG: 40031500 -96.3104 -5.56335 -11.1927 -5.12478 58.3146 78.0295 -9.50606 74.7042 7.54691 TIMING: 40031500 CPU: 12429.9, 0.00935617/step Wall: 12429.9, 0.00935617/step, 25.9075 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40031500 1868.3327 10436.0266 6860.0522 90.3755 -81284.0880 301.2624 0.0000 0.0000 24411.5380 -37316.5006 310.2250 -61728.0386 -37142.1424 309.4829 -166.6450 -146.4279 348267.8252 -9.5444 -10.1496 PRESSURE: 40032000 -14.7292 75.355 -97.0474 75.355 310.317 -115.219 -97.0474 -115.219 -377.139 GPRESSURE: 40032000 -10.4305 67.5398 -60.9245 73.7805 244.434 -161.519 -126.775 -227.574 -253.581 PRESSAVG: 40032000 -30.4006 -36.0337 -24.1966 -36.0337 42.124 97.9028 -24.1966 97.9028 11.3867 GPRESSAVG: 40032000 -31.5766 -36.7114 -23.8636 -36.9401 41.6691 95.6717 -23.0391 98.4387 11.5134 TIMING: 40032000 CPU: 12434.5, 0.00922414/step Wall: 12434.5, 0.00922414/step, 25.5406 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40032000 1956.1149 10525.9602 6866.0006 71.5191 -81528.4242 664.9936 0.0000 0.0000 24311.5357 -37132.3001 308.9542 -61443.8357 -36957.7822 309.8525 -27.1837 -6.5258 349763.1794 7.7034 7.2020 PRESSURE: 40032500 477.352 240.497 347.863 240.497 9.79894 -156.252 347.863 -156.252 86.8149 GPRESSURE: 40032500 544.398 333.901 335.059 255.802 32.2957 -136.203 283.546 -20.7596 82.5109 PRESSAVG: 40032500 24.7138 -20.7392 7.61762 -20.7392 35.1106 -62.7327 7.61762 -62.7327 -6.89245 GPRESSAVG: 40032500 24.5155 -20.9742 8.18995 -19.3691 34.152 -61.6679 9.18406 -61.9619 -7.83144 TIMING: 40032500 CPU: 12439.1, 0.00926402/step Wall: 12439.1, 0.00926402/step, 25.6498 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40032500 1879.5444 10502.1939 6888.3868 88.5637 -81554.8216 551.4285 0.0000 0.0000 24382.9110 -37261.7933 309.8612 -61644.7043 -37081.9667 309.4929 191.3220 219.7348 349855.2685 17.6440 16.9454 LDB: ============= START OF LOAD BALANCING ============== 12445.3 LDB: ============== END OF LOAD BALANCING =============== 12445.3 LDB: =============== DONE WITH MIGRATION ================ 12445.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12445.7 LDB: Largest compute 1184 load 0.042781 is 13.0% of average load 0.328528 LDB: Average compute 0.011265 is 3.4% of average load 0.328528 LDB: TIME 12445.7 LOAD: AVG 0.328528 MAX 0.361848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12445.7 LOAD: AVG 0.328528 MAX 0.361848 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12445.7 LOAD: AVG 0.328528 MAX 0.346384 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12445.7 LDB: =============== DONE WITH MIGRATION ================ 12445.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40033000 -353.815 -83.2548 84.3346 -83.2548 -125.941 137.189 84.3346 137.189 518.483 GPRESSURE: 40033000 -211.021 -126.45 6.28394 92.3587 -52.0867 101.006 47.7591 48.667 367.19 PRESSAVG: 40033000 35.1152 -60.517 15.7937 -60.517 -10.0977 -9.72805 15.7937 -9.72805 5.56302 GPRESSAVG: 40033000 33.9325 -61.4148 14.2958 -60.0639 -8.3543 -10.9795 15.9699 -9.77822 6.13684 TIMING: 40033000 CPU: 12443.8, 0.00929337/step Wall: 12443.8, 0.00929337/step, 25.7297 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40033000 1917.5057 10417.7566 6854.9525 93.3706 -81298.5376 531.0604 0.0000 0.0000 24229.1195 -37254.7723 307.9068 -61483.8918 -37067.5233 310.0170 12.9089 34.6942 350965.7531 10.1935 10.5717 PRESSURE: 40033500 -397.991 -170.752 162.747 -170.752 -201.745 -234.142 162.747 -234.142 -3.93519 GPRESSURE: 40033500 -320.536 -206.822 23.2151 -189.826 -168.107 -228.226 118.608 -279.631 -43.2246 PRESSAVG: 40033500 76.411 -20.6921 -29.7844 -20.6921 12.4064 -7.56166 -29.7844 -7.56166 -30.4989 GPRESSAVG: 40033500 75.0974 -20.9714 -29.0996 -22.7231 11.5979 -6.77598 -28.1402 -4.72218 -29.1595 TIMING: 40033500 CPU: 12448.4, 0.00927546/step Wall: 12448.4, 0.00927546/step, 25.6789 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40033500 1904.4819 10452.1482 6820.8747 81.9393 -81484.7344 687.5688 0.0000 0.0000 24309.6624 -37228.0591 308.9304 -61537.7215 -37045.9966 310.4060 -201.2236 -177.2892 350439.7783 19.4395 19.1786 PRESSURE: 40034000 -458.153 8.51997 199.928 8.51996 -580.114 42.7657 199.928 42.7657 -142.578 GPRESSURE: 40034000 -369.638 90.0161 104.815 -52.5431 -417.547 15.5541 203.147 -13.7581 -258.976 PRESSAVG: 40034000 26.1269 -31.9875 2.87259 -31.9875 8.4444 -45.3092 2.87259 -45.3092 29.4344 GPRESSAVG: 40034000 24.361 -32.6517 2.31658 -31.3664 9.31791 -44.1657 2.47955 -46.3062 29.5515 TIMING: 40034000 CPU: 12453.1, 0.00934946/step Wall: 12453.1, 0.00934946/step, 25.8824 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40034000 1965.1200 10402.4916 6887.9702 102.6318 -81294.1801 482.3902 0.0000 0.0000 24213.1580 -37240.4182 307.7040 -61453.5762 -37070.8947 309.9487 -393.6152 -348.7202 350945.6301 21.3352 21.0768 PRESSURE: 40034500 -227.763 -182.429 -63.927 -182.429 -377.926 215.585 -63.927 215.585 58.9855 GPRESSURE: 40034500 -125.428 164.193 0.971028 -63.9615 -447.157 347.531 124.608 199.144 124.602 PRESSAVG: 40034500 55.7713 11.821 -12.4985 11.821 -83.3737 -6.66372 -12.4985 -6.66372 -25.792 GPRESSAVG: 40034500 57.7927 11.3685 -13.1185 11.5024 -82.2166 -5.47162 -12.0003 -7.48297 -25.4586 TIMING: 40034500 CPU: 12457.7, 0.00930454/step Wall: 12457.7, 0.00930454/step, 25.7568 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40034500 1915.8076 10535.8980 6858.6927 105.8762 -81701.7344 670.6954 0.0000 0.0000 24520.8708 -37093.8938 311.6144 -61614.7645 -36916.9962 310.4253 -182.2347 -149.3276 350431.1229 -17.7981 -16.6275 LDB: ============= START OF LOAD BALANCING ============== 12460.2 LDB: ============== END OF LOAD BALANCING =============== 12460.2 LDB: =============== DONE WITH MIGRATION ================ 12460.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12460.6 LDB: Largest compute 1184 load 0.041833 is 12.7% of average load 0.328896 LDB: Average compute 0.011253 is 3.4% of average load 0.328896 LDB: TIME 12460.6 LOAD: AVG 0.328896 MAX 0.364637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12460.6 LOAD: AVG 0.328896 MAX 0.364637 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12460.6 LOAD: AVG 0.328896 MAX 0.346288 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12460.6 LDB: =============== DONE WITH MIGRATION ================ 12460.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40035000 WRITING COORDINATES TO RESTART FILE AT STEP 40035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40035000 679.348 -107.009 63.7741 -107.009 299.305 -102.421 63.7741 -102.421 43.1906 GPRESSURE: 40035000 592.195 38.0792 13.2349 -201.331 439.458 -106.037 -42.7322 56.6594 35.7443 PRESSAVG: 40035000 64.7664 -60.6901 -4.71065 -60.6901 -72.0526 -6.08776 -4.71065 -6.08776 -1.136 GPRESSAVG: 40035000 64.1462 -61.334 -5.83414 -60.9532 -70.8298 -6.82088 -4.60755 -5.14433 -0.108929 TIMING: 40035000 CPU: 12462.4, 0.00936748/step Wall: 12462.4, 0.00936748/step, 25.9297 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40035000 1949.8511 10435.4709 6958.5790 88.1732 -81470.9323 703.0001 0.0000 0.0000 24152.2048 -37183.6533 306.9294 -61335.8581 -37008.1442 310.4164 340.6148 355.7993 349822.7717 -2.8074 -2.2642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40035000 PRESSURE: 40035500 380.389 7.67011 -321.244 7.67011 104.689 -180.958 -321.244 -180.958 -13.841 GPRESSURE: 40035500 362.685 -202.372 -368.771 62.1637 176.664 -247.987 -183.098 -37.5961 68.0834 PRESSAVG: 40035500 29.4093 -56.2308 0.486168 -56.2308 -48.9195 49.578 0.486168 49.578 25.4275 GPRESSAVG: 40035500 30.4516 -56.0471 0.427254 -55.4719 -48.8262 48.5188 1.58066 52.5681 25.7725 TIMING: 40035500 CPU: 12467.1, 0.00935418/step Wall: 12467.1, 0.00935418/step, 25.8916 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40035500 1906.1989 10443.5382 6842.8900 85.4264 -81644.9834 653.9208 0.0000 0.0000 24342.7950 -37370.2141 309.3514 -61713.0092 -37202.5930 309.3089 157.0792 202.4775 348177.1749 1.9724 2.4660 PRESSURE: 40036000 259.633 278.622 -63.418 278.622 -54.7832 -152.088 -63.418 -152.088 -104.072 GPRESSURE: 40036000 305.895 161.737 10.407 259.271 -114.442 -132.476 -159.429 -58.2614 -22.8683 PRESSAVG: 40036000 4.92272 31.3685 -7.09891 31.3685 -10.1151 -9.11676 -7.09891 -9.11675 29.5984 GPRESSAVG: 40036000 3.50752 31.9803 -9.06488 29.2336 -10.9797 -9.79678 -5.07459 -8.94697 32.3411 TIMING: 40036000 CPU: 12471.7, 0.00928332/step Wall: 12471.7, 0.00928332/step, 25.6942 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40036000 1875.7889 10512.4657 6801.6548 89.6343 -81681.0445 755.3053 0.0000 0.0000 24313.3710 -37332.8245 308.9775 -61646.1955 -37167.3914 309.5419 33.5926 56.1948 350204.9797 8.1353 8.2896 LDB: ============= START OF LOAD BALANCING ============== 12475.1 LDB: ============== END OF LOAD BALANCING =============== 12475.1 LDB: =============== DONE WITH MIGRATION ================ 12475.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12475.5 LDB: Largest compute 3309 load 0.041716 is 12.6% of average load 0.330671 LDB: Average compute 0.011278 is 3.4% of average load 0.330671 LDB: TIME 12475.5 LOAD: AVG 0.330671 MAX 0.363104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12475.5 LOAD: AVG 0.330671 MAX 0.363104 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12475.5 LOAD: AVG 0.330671 MAX 0.348359 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12475.5 LDB: =============== DONE WITH MIGRATION ================ 12475.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40036500 100.925 151.236 -142.838 151.236 -117.132 0.740415 -142.838 0.740415 -37.2932 GPRESSURE: 40036500 104.969 162.36 -348.622 86.6432 7.27527 -18.5007 115.431 -52.592 -94.2343 PRESSAVG: 40036500 -8.3786 58.9358 57.2205 58.9358 -2.41062 -1.84578 57.2205 -1.84578 17.7065 GPRESSAVG: 40036500 -8.67049 56.2138 59.2812 58.9905 -0.399049 -2.14872 57.6241 -3.95349 16.9716 TIMING: 40036500 CPU: 12476.4, 0.00930168/step Wall: 12476.4, 0.00930168/step, 25.7437 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40036500 1883.2476 10594.7700 6834.6619 95.5233 -81487.3976 644.9092 0.0000 0.0000 24234.2849 -37200.0007 307.9724 -61434.2856 -37019.7946 309.7264 -17.8334 6.0034 351354.9063 2.3058 2.6340 PRESSURE: 40037000 -199.861 231.87 -125.153 231.87 -770.693 -39.2037 -125.153 -39.2037 -467.979 GPRESSURE: 40037000 -233.567 294.472 47.2014 235.134 -570.566 52.894 -104.153 -80.0827 -608.017 PRESSAVG: 40037000 -24.5614 17.238 23.1616 17.238 -27.6352 44.5555 23.1616 44.5555 -12.5295 GPRESSAVG: 40037000 -24.6316 16.7959 23.9101 16.1847 -28.3339 44.8902 22.6574 47.2671 -12.4445 TIMING: 40037000 CPU: 12481, 0.00933407/step Wall: 12481, 0.00933407/step, 25.832 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40037000 1887.7061 10485.8710 6926.8710 81.3611 -81214.0386 324.4405 0.0000 0.0000 24371.3815 -37136.4075 309.7147 -61507.7890 -36968.2912 309.4698 -479.5110 -470.7167 352073.1391 -21.5753 -21.8033 PRESSURE: 40037500 628.91 -4.72522 -44.824 -4.72522 441.585 -46.9039 -44.824 -46.9039 23.6278 GPRESSURE: 40037500 687.365 222.982 14.0603 7.55379 351.014 17.3 -132.667 3.06588 89.1079 PRESSAVG: 40037500 -39.3395 -22.4962 48.1798 -22.4962 50.239 7.63886 48.1798 7.63886 -1.04327 GPRESSAVG: 40037500 -39.5138 -22.511 49.0059 -23.7604 50.6673 7.13375 48.7194 6.90356 -1.70022 TIMING: 40037500 CPU: 12485.7, 0.00932309/step Wall: 12485.7, 0.00932309/step, 25.8004 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40037500 1859.1147 10389.9343 6912.4260 79.0551 -81554.4485 760.3518 0.0000 0.0000 24097.3305 -37456.2361 306.2320 -61553.5666 -37284.6748 308.2581 364.7075 375.8290 349643.3271 3.2854 3.1511 LDB: ============= START OF LOAD BALANCING ============== 12490 LDB: ============== END OF LOAD BALANCING =============== 12490 LDB: =============== DONE WITH MIGRATION ================ 12490 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12490.4 LDB: Largest compute 1030 load 0.041395 is 12.6% of average load 0.329297 LDB: Average compute 0.011279 is 3.4% of average load 0.329297 LDB: TIME 12490.4 LOAD: AVG 0.329297 MAX 0.36607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12490.4 LOAD: AVG 0.329297 MAX 0.36607 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12490.4 LOAD: AVG 0.329297 MAX 0.347162 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12490.4 LDB: =============== DONE WITH MIGRATION ================ 12490.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40038000 78.7187 -265.199 -302.807 -265.199 399.696 274.237 -302.807 274.237 863.296 GPRESSURE: 40038000 209.909 -152.482 -288.549 -50.8376 512.022 347.363 -263.359 285.936 646.137 PRESSAVG: 40038000 17.5895 -1.55896 -3.44496 -1.55896 -4.20368 -47.2065 -3.44496 -47.2065 -5.69195 GPRESSAVG: 40038000 16.6358 -2.35659 -3.19347 -2.11296 -2.7234 -47.1278 -2.80841 -48.6527 -6.87965 TIMING: 40038000 CPU: 12490.4, 0.00931303/step Wall: 12490.4, 0.00931303/step, 25.7712 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40038000 1930.3149 10288.2533 6858.2200 97.7787 -81321.6062 575.9999 0.0000 0.0000 24384.7072 -37186.3322 309.8840 -61571.0394 -37007.7101 309.0567 447.2372 456.0226 347917.8655 2.5646 2.3443 PRESSURE: 40038500 -443.984 -190.875 156.377 -190.875 44.7774 35.3204 156.377 35.3204 255.698 GPRESSURE: 40038500 -425.399 -47.9783 138.139 -72.5557 -19.2551 2.11815 -64.1179 67.0072 322.68 PRESSAVG: 40038500 76.8675 -13.7047 16.8448 -13.7047 -81.0909 37.7093 16.8448 37.7093 25.9252 GPRESSAVG: 40038500 77.4611 -13.3669 17.1333 -14.3944 -81.9182 37.4614 16.7782 37.5239 26.0749 TIMING: 40038500 CPU: 12495, 0.00924922/step Wall: 12495, 0.00924922/step, 25.5934 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40038500 1898.0034 10333.3422 6871.4211 89.1867 -81157.2352 305.6423 0.0000 0.0000 24555.9195 -37103.7200 312.0598 -61659.6395 -36933.0820 309.9810 -47.8362 -40.6582 350398.3793 7.2339 7.2059 PRESSURE: 40039000 19.2828 -35.4478 32.677 -35.4478 -170.178 -230.16 32.677 -230.16 -351.243 GPRESSURE: 40039000 -42.3588 -198.002 136.548 -178.212 -137.545 -192.853 170.001 -190.383 -276.662 PRESSAVG: 40039000 3.48766 -30.1801 22.6504 -30.1801 39.0926 77.6772 22.6504 77.6772 -9.56885 GPRESSAVG: 40039000 3.78963 -29.3203 21.9022 -32.5306 40.524 76.8452 24.2385 77.7179 -8.9818 TIMING: 40039000 CPU: 12499.6, 0.0093111/step Wall: 12499.6, 0.00931109/step, 25.7633 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40039000 1925.0316 10415.8743 6846.5258 84.6966 -81423.8586 516.5120 0.0000 0.0000 24417.2397 -37217.9786 310.2975 -61635.2183 -37039.9810 310.5284 -167.3793 -152.1887 350028.9342 11.0038 11.7773 LDB: ============= START OF LOAD BALANCING ============== 12504.9 LDB: ============== END OF LOAD BALANCING =============== 12504.9 LDB: =============== DONE WITH MIGRATION ================ 12504.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12505.3 LDB: Largest compute 1184 load 0.040772 is 12.3% of average load 0.330629 LDB: Average compute 0.011271 is 3.4% of average load 0.330629 LDB: TIME 12505.3 LOAD: AVG 0.330629 MAX 0.358017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12505.3 LOAD: AVG 0.330629 MAX 0.358017 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12505.3 LOAD: AVG 0.330629 MAX 0.348385 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12505.3 LDB: =============== DONE WITH MIGRATION ================ 12505.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40039500 51.4717 -140.293 16.33 -140.293 520.067 57.0315 16.33 57.0315 404.802 GPRESSURE: 40039500 195.858 -114.854 13.8717 104.886 509.514 145.932 19.2054 109.013 321.923 PRESSAVG: 40039500 37.6719 -44.9824 50.6343 -44.9824 -60.7884 9.99419 50.6343 9.99419 33.4447 GPRESSAVG: 40039500 35.4104 -41.827 51.6295 -44.7075 -58.8877 12.0357 49.7137 12.075 32.0473 TIMING: 40039500 CPU: 12504.3, 0.00932784/step Wall: 12504.3, 0.00932784/step, 25.8083 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40039500 1859.9124 10397.4951 6805.6420 86.4845 -81091.5309 442.8949 0.0000 0.0000 24360.1244 -37138.9777 309.5716 -61499.1021 -36955.0880 309.7738 325.4470 342.4319 348816.2145 3.4428 2.8567 WRITING COORDINATES TO DCD FILE AT STEP 40040000 WRITING COORDINATES TO RESTART FILE AT STEP 40040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40040000 -255.868 110.987 -86.1223 110.987 -540.319 158.794 -86.1223 158.794 -93.4517 GPRESSURE: 40040000 -167.579 186.823 -66.1987 143.904 -591.605 145.17 -131.457 167.83 -70.5102 PRESSAVG: 40040000 21.3097 35.9872 -43.0236 35.9872 -19.734 39.7529 -43.0236 39.7529 -24.3803 GPRESSAVG: 40040000 20.1108 34.5478 -44.7937 36.8612 -21.1502 41.2658 -43.0027 40.1818 -22.9289 TIMING: 40040000 CPU: 12509, 0.00930144/step Wall: 12509, 0.00930144/step, 25.734 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40040000 1917.4403 10482.9258 6873.2683 97.3123 -81181.8692 262.4473 0.0000 0.0000 24204.6593 -37343.8160 307.5960 -61548.4753 -37175.3432 309.9628 -296.5461 -276.5649 350939.3254 -7.6016 -7.9894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40040000 PRESSURE: 40040500 79.1192 103.611 69.5443 103.611 -181.307 -234.452 69.5443 -234.452 97.5849 GPRESSURE: 40040500 33.6122 73.456 93.6524 50.7761 -126.468 -284.273 200.305 -357.108 147.087 PRESSAVG: 40040500 10.7298 28.9683 -27.8435 28.9683 -10.163 17.4825 -27.8435 17.4825 14.3827 GPRESSAVG: 40040500 10.3994 27.7331 -24.6811 28.7393 -8.41478 16.4824 -28.3504 16.3347 13.2742 TIMING: 40040500 CPU: 12513.6, 0.00930803/step Wall: 12513.6, 0.00930803/step, 25.7509 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40040500 1882.2143 10457.1527 6881.1210 102.8665 -81420.1504 522.8895 0.0000 0.0000 24391.3994 -37182.5070 309.9691 -61573.9064 -37011.2893 309.9621 -1.5342 18.0772 348592.8638 4.9832 5.0863 LDB: ============= START OF LOAD BALANCING ============== 12519.8 LDB: ============== END OF LOAD BALANCING =============== 12519.8 LDB: =============== DONE WITH MIGRATION ================ 12519.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12520.1 LDB: Largest compute 1184 load 0.043888 is 13.3% of average load 0.328892 LDB: Average compute 0.011245 is 3.4% of average load 0.328892 LDB: TIME 12520.1 LOAD: AVG 0.328892 MAX 0.35674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12520.1 LOAD: AVG 0.328892 MAX 0.35674 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12520.1 LOAD: AVG 0.328892 MAX 0.346729 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12520.2 LDB: =============== DONE WITH MIGRATION ================ 12520.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40041000 342.938 19.8135 215.089 19.8135 257.51 -326.187 215.089 -326.187 373.003 GPRESSURE: 40041000 176.206 -68.8344 190.441 43.1056 478.678 -183.051 182.844 -166.914 376.355 PRESSAVG: 40041000 22.8324 -7.93209 -24.9369 -7.93209 9.63145 -18.3077 -24.9369 -18.3077 23.5457 GPRESSAVG: 40041000 22.0978 -8.63491 -25.7509 -5.29483 9.47422 -19.4974 -25.3896 -19.8379 23.2086 TIMING: 40041000 CPU: 12518.3, 0.0092812/step Wall: 12518.3, 0.0092812/step, 25.6754 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40041000 1935.9163 10376.3376 6917.8979 101.5759 -81432.1307 516.5266 0.0000 0.0000 24454.3951 -37129.4813 310.7696 -61583.8765 -36953.0654 310.5897 324.4838 343.7461 348108.8133 18.6698 18.2602 PRESSURE: 40041500 -252.887 -78.9795 -71.5184 -78.9795 -379.644 -69.0442 -71.5184 -69.0442 -247.141 GPRESSURE: 40041500 -206.248 -95.7862 0.364413 -17.2724 -265.995 235.583 -343.717 6.46618 -347.598 PRESSAVG: 40041500 38.3659 -3.7299 -24.3258 -3.7299 -61.7533 -30.9576 -24.3258 -30.9576 44.0828 GPRESSAVG: 40041500 39.2618 -3.02473 -22.0466 -4.35548 -60.5921 -28.3804 -24.4893 -30.7976 43.3921 TIMING: 40041500 CPU: 12522.9, 0.0092588/step Wall: 12522.9, 0.0092588/step, 25.6122 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40041500 1904.5902 10529.6152 6813.2146 96.8366 -81567.1538 669.4179 0.0000 0.0000 24239.2709 -37314.2084 308.0358 -61553.4793 -37136.6316 309.9041 -293.2243 -273.2801 351882.1027 6.8985 7.3539 PRESSURE: 40042000 446.258 -329.965 41.9269 -329.965 -290.989 209.522 41.9269 209.522 173.799 GPRESSURE: 40042000 589.93 -200.957 93.2184 -162.377 -332.859 31.7333 66.297 306.342 212.369 PRESSAVG: 40042000 61.9157 5.97859 -10.9012 5.97859 -68.7105 29.9137 -10.9012 29.9137 -19.0982 GPRESSAVG: 40042000 60.6221 5.18785 -12.5885 6.46067 -68.2586 29.2533 -9.80923 31.2959 -17.9766 TIMING: 40042000 CPU: 12527.5, 0.00921237/step Wall: 12527.5, 0.00921237/step, 25.4824 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40042000 1869.4950 10462.5355 6884.5572 96.7801 -81648.6253 657.9202 0.0000 0.0000 24484.2827 -37193.0546 311.1495 -61677.3373 -37020.7399 310.0328 109.6892 156.4802 349576.2514 -8.6310 -8.5377 PRESSURE: 40042500 -105.391 85.3333 141.788 85.3333 -413.575 -331.211 141.788 -331.211 -80.2269 GPRESSURE: 40042500 -179.025 201.347 225.471 45.8443 -306.351 -295.917 94.9701 -304.385 -86.9057 PRESSAVG: 40042500 27.9404 29.6393 15.5316 29.6393 -38.3659 -24.3537 15.5316 -24.3537 -10.2098 GPRESSAVG: 40042500 27.6071 29.5143 14.3586 29.5808 -37.0923 -24.7512 16.7787 -25.3211 -9.08668 TIMING: 40042500 CPU: 12532.1, 0.00922481/step Wall: 12532.1, 0.00922481/step, 25.5156 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40042500 1876.8577 10411.1619 6872.0098 84.1365 -81506.1227 576.4686 0.0000 0.0000 24667.5955 -37017.8927 313.4790 -61685.4882 -36827.3232 310.8095 -199.7309 -190.7605 348126.2532 -6.8784 -6.1907 LDB: ============= START OF LOAD BALANCING ============== 12534.6 LDB: ============== END OF LOAD BALANCING =============== 12534.6 LDB: =============== DONE WITH MIGRATION ================ 12534.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12534.9 LDB: Largest compute 1576 load 0.041063 is 12.4% of average load 0.331306 LDB: Average compute 0.011301 is 3.4% of average load 0.331306 LDB: TIME 12534.9 LOAD: AVG 0.331306 MAX 0.354387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12534.9 LOAD: AVG 0.331306 MAX 0.354387 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12534.9 LOAD: AVG 0.331306 MAX 0.348092 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12534.9 LDB: =============== DONE WITH MIGRATION ================ 12534.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40043000 -15.8537 -153.371 -47.2613 -153.371 175.033 -214.393 -47.2613 -214.393 20.5177 GPRESSURE: 40043000 -107.674 -168.797 52.2253 66.9462 158.035 -151.273 -229.231 -335.316 179.66 PRESSAVG: 40043000 79.7973 -12.7044 14.943 -12.7044 -48.3338 -12.305 14.943 -12.305 -8.43989 GPRESSAVG: 40043000 81.4109 -13.8718 13.7776 -12.6831 -49.1657 -12.5655 15.0863 -13.0435 -8.77888 TIMING: 40043000 CPU: 12536.8, 0.00930278/step Wall: 12536.8, 0.00930278/step, 25.7299 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40043000 1921.5356 10565.6646 6877.4121 95.7163 -81586.1372 643.9521 0.0000 0.0000 24572.2083 -36909.6481 312.2668 -61481.8564 -36722.0563 311.3120 59.8989 76.6740 348956.9006 7.6745 7.8221 PRESSURE: 40043500 226.851 336.673 295.266 336.673 -674.458 77.3885 295.266 77.3885 -256.867 GPRESSURE: 40043500 273.312 304.708 416.039 187.992 -582.317 106.364 118.806 72.9006 -363.912 PRESSAVG: 40043500 44.0266 67.4019 36.1588 67.4019 -14.5861 -3.28831 36.1588 -3.28831 -3.19159 GPRESSAVG: 40043500 43.6996 67.1086 36.6563 66.6643 -13.99 -4.99765 36.0027 -3.57209 -2.24809 TIMING: 40043500 CPU: 12541.4, 0.00924577/step Wall: 12541.4, 0.00924577/step, 25.571 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40043500 1919.6721 10386.0810 6908.3805 95.9373 -81484.3481 469.7637 0.0000 0.0000 24464.2610 -37240.2525 310.8950 -61704.5135 -37046.5045 310.7260 -234.8248 -224.3058 350416.4756 8.7496 9.1538 PRESSURE: 40044000 484.564 104.019 -27.6407 104.019 108.879 192.478 -27.6407 192.478 151.099 GPRESSURE: 40044000 341.768 -6.58917 93.7174 161.418 194.882 201.338 67.8862 177.718 261.844 PRESSAVG: 40044000 60.9639 22.3322 40.3092 22.3322 -28.5649 -31.1585 40.3092 -31.1585 20.1956 GPRESSAVG: 40044000 59.545 22.7786 40.1444 21.4276 -27.1583 -33.0975 42.6783 -30.2195 20.8174 TIMING: 40044000 CPU: 12546, 0.00927472/step Wall: 12546, 0.00927472/step, 25.6498 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40044000 1929.0981 10529.7581 6865.4308 87.6714 -81430.9889 558.6770 0.0000 0.0000 24390.4146 -37069.9388 309.9566 -61460.3534 -36889.8713 310.4995 248.1807 266.1646 348645.0320 17.5315 17.7347 LDB: ============= START OF LOAD BALANCING ============== 12549.4 LDB: ============== END OF LOAD BALANCING =============== 12549.4 LDB: =============== DONE WITH MIGRATION ================ 12549.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12549.8 LDB: Largest compute 3084 load 0.040448 is 12.3% of average load 0.329296 LDB: Average compute 0.011262 is 3.4% of average load 0.329296 LDB: TIME 12549.8 LOAD: AVG 0.329296 MAX 0.358689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12549.8 LOAD: AVG 0.329296 MAX 0.358689 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12549.8 LOAD: AVG 0.329296 MAX 0.347199 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12549.8 LDB: =============== DONE WITH MIGRATION ================ 12549.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40044500 -505.4 94.7957 345.021 94.7957 -233.384 -17.1766 345.021 -17.1766 13.8889 GPRESSURE: 40044500 -539.658 63.6643 378.174 107.441 -107.696 210.646 311.673 -109.033 -94.18 PRESSAVG: 40044500 26.9953 5.92482 -34.7043 5.92482 -3.70086 12.2216 -34.7043 12.2216 -12.8622 GPRESSAVG: 40044500 28.1567 6.56631 -33.5177 5.59566 -4.57279 13.2606 -34.5851 10.1938 -11.0388 TIMING: 40044500 CPU: 12550.7, 0.00929331/step Wall: 12550.7, 0.00929331/step, 25.6999 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40044500 1931.8756 10307.0158 6888.0354 80.3743 -81029.0309 221.6536 0.0000 0.0000 24342.1269 -37257.9493 309.3429 -61600.0762 -37079.2836 309.4187 -241.6317 -247.1781 350966.9644 3.4774 4.1817 WRITING COORDINATES TO DCD FILE AT STEP 40045000 WRITING COORDINATES TO RESTART FILE AT STEP 40045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40045000 -421.772 -202.052 -6.06248 -202.052 16.7583 257.705 -6.06248 257.705 -496.199 GPRESSURE: 40045000 -339.827 -289.086 13.0945 -287.144 51.3447 304.904 -138.877 139.213 -437.745 PRESSAVG: 40045000 5.27954 -7.01697 -26.7048 -7.01697 7.08481 -13.8312 -26.7048 -13.8312 -14.3167 GPRESSAVG: 40045000 4.90254 -7.14429 -26.3692 -6.28246 7.15377 -12.1825 -26.7804 -14.1574 -14.5051 TIMING: 40045000 CPU: 12555.3, 0.00934342/step Wall: 12555.3, 0.00934342/step, 25.8371 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40045000 1934.4081 10480.2063 6884.2895 101.0367 -81730.9747 591.0711 0.0000 0.0000 24524.7609 -37215.2022 311.6639 -61739.9631 -37037.2535 309.6602 -300.4043 -242.0759 349737.2972 -0.6508 -0.8163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40045000 PRESSURE: 40045500 17.3821 -56.5011 -169.384 -56.5011 259.697 358.987 -169.384 358.987 -330.314 GPRESSURE: 40045500 14.3996 -87.2792 -16.5536 -116.161 220.193 382.046 -184.995 361.975 -213.654 PRESSAVG: 40045500 24.3307 -0.930272 -95.0256 -0.930272 -29.7024 13.8409 -95.0256 13.8409 13.6692 GPRESSAVG: 40045500 24.8469 -0.403434 -95.58 -0.379617 -28.2754 13.5191 -92.6505 15.3063 12.8896 TIMING: 40045500 CPU: 12560, 0.00936686/step Wall: 12560, 0.00936686/step, 25.9007 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40045500 1895.7732 10464.7966 6846.9656 106.4933 -81375.2446 501.6284 0.0000 0.0000 24510.5103 -37049.0773 311.4828 -61559.5876 -36881.2912 309.8617 -17.7449 6.9796 350860.2974 2.7658 3.1537 LDB: ============= START OF LOAD BALANCING ============== 12564.3 LDB: ============== END OF LOAD BALANCING =============== 12564.3 LDB: =============== DONE WITH MIGRATION ================ 12564.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12564.7 LDB: Largest compute 3084 load 0.043219 is 13.1% of average load 0.329454 LDB: Average compute 0.011242 is 3.4% of average load 0.329454 LDB: TIME 12564.7 LOAD: AVG 0.329454 MAX 0.365098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12564.7 LOAD: AVG 0.329454 MAX 0.365098 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12564.7 LOAD: AVG 0.329454 MAX 0.347284 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12564.7 LDB: =============== DONE WITH MIGRATION ================ 12564.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40046000 -783.034 50.8593 -115.711 50.8593 110.89 -177.341 -115.711 -177.341 -435.573 GPRESSURE: 40046000 -658.372 64.2249 -278.481 -44.0961 127.016 -49.8266 -51.2622 -256.425 -486.462 PRESSAVG: 40046000 32.9107 -8.76231 0.545585 -8.76231 -16.9245 -21.6753 0.545585 -21.6753 -24.9602 GPRESSAVG: 40046000 29.8682 -8.50459 -0.489548 -7.11147 -16.9083 -21.3645 -0.752657 -24.2311 -25.7161 TIMING: 40046000 CPU: 12564.7, 0.0092906/step Wall: 12564.7, 0.0092906/step, 25.6885 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40046000 1972.8355 10542.0539 6850.4405 99.0309 -81265.9834 446.7769 0.0000 0.0000 24443.5560 -36911.2896 310.6319 -61354.8456 -36729.3644 311.4349 -369.2388 -339.2725 350552.2683 -2.9913 -4.2520 PRESSURE: 40046500 -120.974 90.5127 216.49 90.5127 195.004 137.721 216.49 137.721 -12.0566 GPRESSURE: 40046500 -48.6276 -25.7086 171.956 89.9111 111.696 129.494 98.46 172.351 66.9503 PRESSAVG: 40046500 39.2939 -63.5763 -9.5045 -63.5763 -31.5403 -6.77562 -9.5045 -6.77562 23.3475 GPRESSAVG: 40046500 41.4511 -62.5372 -8.34719 -62.4906 -33.7202 -7.47779 -9.61885 -5.45449 25.2426 TIMING: 40046500 CPU: 12569.3, 0.00928195/step Wall: 12569.3, 0.00928195/step, 25.6633 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40046500 1903.7020 10551.2785 6802.2656 85.8164 -81417.2775 651.8538 0.0000 0.0000 24446.6681 -36975.6932 310.6714 -61422.3613 -36805.8208 311.0723 20.6576 43.3394 351224.6840 10.3670 10.9912 PRESSURE: 40047000 637.386 -175.023 -22.1801 -175.023 -269.917 -110.904 -22.1801 -110.904 -332.025 GPRESSURE: 40047000 648.45 -8.14899 -175.33 -174.38 2.86036 -46.7158 13.2637 -131.728 -541.519 PRESSAVG: 40047000 54.3522 -23.1493 -9.01577 -23.1493 -53.745 34.3529 -9.01577 34.3529 -8.86194 GPRESSAVG: 40047000 53.9249 -23.8771 -8.07073 -23.245 -53.1315 35.3496 -7.74573 34.1513 -9.42225 TIMING: 40047000 CPU: 12573.9, 0.00923515/step Wall: 12573.9, 0.00923515/step, 25.5326 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40047000 1906.0395 10606.3096 6844.6738 84.3385 -81557.6201 741.9384 0.0000 0.0000 24380.8428 -36993.4775 309.8349 -61374.3203 -36811.6896 310.1792 11.8144 36.5970 351485.4570 -2.7516 -2.8763 LDB: ============= START OF LOAD BALANCING ============== 12579.2 LDB: ============== END OF LOAD BALANCING =============== 12579.2 LDB: =============== DONE WITH MIGRATION ================ 12579.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12579.5 LDB: Largest compute 3380 load 0.040441 is 12.3% of average load 0.329928 LDB: Average compute 0.011250 is 3.4% of average load 0.329928 LDB: TIME 12579.5 LOAD: AVG 0.329928 MAX 0.355983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12579.5 LOAD: AVG 0.329928 MAX 0.355983 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12579.5 LOAD: AVG 0.329928 MAX 0.347734 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12579.5 LDB: =============== DONE WITH MIGRATION ================ 12579.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40047500 475.798 294.584 -125.583 294.584 -49.0441 84.9436 -125.583 84.9436 -674.887 GPRESSURE: 40047500 520.837 268.502 -13.8721 325.785 -167.6 -11.5283 -52.993 249.618 -605.543 PRESSAVG: 40047500 79.3723 -19.7117 -30.1468 -19.7117 -57.2684 15.9949 -30.1468 15.9949 -20.2145 GPRESSAVG: 40047500 78.3737 -21.2161 -28.733 -18.2005 -56.0829 15.5232 -29.2627 13.4356 -18.7758 TIMING: 40047500 CPU: 12578.6, 0.00928892/step Wall: 12578.6, 0.00928892/step, 25.68 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40047500 1940.3802 10456.9569 6880.4660 102.9089 -81553.5724 826.5503 0.0000 0.0000 24476.4036 -36869.9065 311.0493 -61346.3101 -36694.3814 310.8610 -82.7112 -84.1018 350425.4340 0.6298 1.1717 PRESSURE: 40048000 673.518 -328.735 277.945 -328.735 392.43 141.263 277.945 141.263 459.907 GPRESSURE: 40048000 764.988 -395.523 387.127 -395.166 393.575 164.216 238.933 216.072 466.81 PRESSAVG: 40048000 79.01 26.1332 -21.2823 26.1332 -42.2749 -24.4998 -21.2823 -24.4998 7.10296 GPRESSAVG: 40048000 78.0383 24.735 -21.6025 26.1344 -43.4467 -27.128 -20.7981 -22.6397 5.71775 TIMING: 40048000 CPU: 12583.2, 0.00923175/step Wall: 12583.2, 0.00923175/step, 25.5206 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40048000 1919.8252 10498.1212 6950.7146 93.6584 -81807.9328 973.2209 0.0000 0.0000 24370.3522 -37002.0403 309.7016 -61372.3925 -36830.4518 310.1360 508.6184 541.7910 350491.5166 14.6127 13.4365 PRESSURE: 40048500 -274.701 -110.015 53.9515 -110.015 149.552 170.26 53.9515 170.26 161.22 GPRESSURE: 40048500 -273.385 -244.987 87.47 -75.1392 108.597 327.362 43.3093 183.082 163.195 PRESSAVG: 40048500 45.5857 -30.2274 -30.7937 -30.2274 1.71436 -15.8562 -30.7937 -15.8562 3.53941 GPRESSAVG: 40048500 47.0747 -31.5651 -32.3124 -30.8745 1.10351 -13.7437 -29.944 -13.9854 0.795721 TIMING: 40048500 CPU: 12587.8, 0.00929841/step Wall: 12587.8, 0.00929841/step, 25.7036 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40048500 1916.4380 10518.6975 6872.6382 91.1494 -81522.2401 648.7954 0.0000 0.0000 24315.6420 -37158.8795 309.0063 -61474.5215 -36982.7483 310.7169 12.0235 -0.5313 350875.0347 16.9465 16.3247 LDB: ============= START OF LOAD BALANCING ============== 12594 LDB: ============== END OF LOAD BALANCING =============== 12594 LDB: =============== DONE WITH MIGRATION ================ 12594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12594.4 LDB: Largest compute 1184 load 0.040641 is 12.3% of average load 0.329417 LDB: Average compute 0.011228 is 3.4% of average load 0.329417 LDB: TIME 12594.4 LOAD: AVG 0.329417 MAX 0.355573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12594.4 LOAD: AVG 0.329417 MAX 0.355573 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12594.4 LOAD: AVG 0.329417 MAX 0.347284 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12594.4 LDB: =============== DONE WITH MIGRATION ================ 12594.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40049000 235.187 56.9264 188.545 56.9264 239.36 -390.222 188.545 -390.222 407.82 GPRESSURE: 40049000 321.408 213.676 134.033 145.915 146.83 -354.638 313.84 -298.902 499.852 PRESSAVG: 40049000 20.5292 -3.11414 18.8489 -3.11414 -35.3347 1.52369 18.8489 1.52369 -13.383 GPRESSAVG: 40049000 20.6292 -2.45015 17.5467 -4.28544 -35.8406 0.867009 17.6077 -1.85919 -14.8442 TIMING: 40049000 CPU: 12592.5, 0.00929169/step Wall: 12592.5, 0.00929169/step, 25.6838 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40049000 1911.9505 10343.4431 6846.0144 84.1189 -81491.2669 610.6072 0.0000 0.0000 24412.1537 -37282.9791 310.2328 -61695.1328 -37103.8510 310.1465 294.1226 322.6966 350314.7645 -9.3961 -10.0185 PRESSURE: 40049500 -459.432 -438.518 -293.195 -438.518 -95.3655 242.859 -293.195 242.859 349.327 GPRESSURE: 40049500 -284.315 -468.273 -257.834 -408.292 -45.7671 368.182 -182.14 109.479 210.109 PRESSAVG: 40049500 63.4287 -15.3944 9.17931 -15.3944 -49.3016 -31.5794 9.17931 -31.5794 -20.0364 GPRESSAVG: 40049500 63.2386 -16.4095 10.6138 -13.2851 -48.7787 -32.4574 11.7744 -30.3099 -19.9229 TIMING: 40049500 CPU: 12597.1, 0.00929471/step Wall: 12597.1, 0.00929471/step, 25.6908 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40049500 1869.0353 10461.9288 6868.8071 77.5165 -81647.4884 642.6902 0.0000 0.0000 24501.5571 -37225.9535 311.3690 -61727.5106 -37051.4353 309.7998 -68.4903 -39.9912 350886.1107 -1.9697 -1.8210 WRITING COORDINATES TO DCD FILE AT STEP 40050000 WRITING COORDINATES TO RESTART FILE AT STEP 40050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40050000 -66.9228 -297.191 56.2213 -297.191 -421.362 -92.5041 56.2213 -92.5041 -302.883 GPRESSURE: 40050000 -37.6862 -280.246 104.377 -8.97748 -400.359 -111.797 114.755 -188.434 -336.811 PRESSAVG: 40050000 51.2128 -46.7533 14.263 -46.7533 4.59416 -16.2707 14.263 -16.2707 1.19749 GPRESSAVG: 40050000 50.5841 -46.0729 15.6353 -46.7425 4.03066 -14.9121 13.0761 -15.0292 1.40984 TIMING: 40050000 CPU: 12601.8, 0.00942068/step Wall: 12601.8, 0.00942068/step, 26.0377 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40050000 1846.0919 10561.5685 6857.8423 81.8280 -81326.4286 504.8016 0.0000 0.0000 24315.2542 -37159.0421 309.0014 -61474.2963 -36978.7549 310.0160 -263.7226 -258.2854 351725.9137 19.0015 18.6749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40050000 PRESSURE: 40050500 504.085 -48.0051 -39.4815 -48.0051 195.59 -78.8995 -39.4815 -78.8995 698.608 GPRESSURE: 40050500 450.243 -93.4692 -40.2693 -15.6081 297.346 116.899 -110.022 -169.443 683.364 PRESSAVG: 40050500 75.8796 -41.2935 2.29614 -41.2935 -44.7872 -5.83433 2.29614 -5.83433 -1.6382 GPRESSAVG: 40050500 75.9857 -40.6754 2.1572 -42.6733 -45.7286 -3.79513 1.5256 -6.26139 -1.83498 TIMING: 40050500 CPU: 12606.5, 0.00930431/step Wall: 12606.5, 0.00930431/step, 25.7148 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40050500 1903.0566 10467.4290 6899.2924 99.7116 -81589.3823 707.8476 0.0000 0.0000 24564.7535 -36947.2916 312.1721 -61512.0451 -36780.4278 310.7249 466.0942 476.9845 349167.7695 9.8181 9.4740 LDB: ============= START OF LOAD BALANCING ============== 12608.9 LDB: ============== END OF LOAD BALANCING =============== 12608.9 LDB: =============== DONE WITH MIGRATION ================ 12608.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12609.3 LDB: Largest compute 1184 load 0.042313 is 12.9% of average load 0.328903 LDB: Average compute 0.011275 is 3.4% of average load 0.328903 LDB: TIME 12609.3 LOAD: AVG 0.328903 MAX 0.358841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12609.3 LOAD: AVG 0.328903 MAX 0.358841 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12609.3 LOAD: AVG 0.328903 MAX 0.346445 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12609.3 LDB: =============== DONE WITH MIGRATION ================ 12609.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40051000 767.804 36.1662 -129.375 36.1662 499.757 155.23 -129.375 155.23 82.8154 GPRESSURE: 40051000 799.741 -27.0942 39.4622 -102.653 552.366 95.3162 -159.06 161.322 52.8592 PRESSAVG: 40051000 94.4423 -4.80608 -40.765 -4.80608 -40.4412 -9.35867 -40.765 -9.35867 39.5664 GPRESSAVG: 40051000 93.6826 -5.36218 -41.4426 -3.33505 -38.5808 -10.0159 -39.7713 -7.73068 38.1151 TIMING: 40051000 CPU: 12611.1, 0.00927698/step Wall: 12611.1, 0.00927698/step, 25.638 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40051000 1915.8907 10510.7719 6896.7039 92.6772 -81679.6469 809.1074 0.0000 0.0000 24530.1332 -36924.3624 311.7321 -61454.4956 -36743.2613 310.7797 450.1256 468.3222 350122.3711 31.1891 31.0723 PRESSURE: 40051500 25.0468 107.63 -137.421 107.63 171.866 208.92 -137.421 208.92 902.743 GPRESSURE: 40051500 -3.74446 313.633 -178.413 -29.2169 326.28 89.334 -222.921 262.802 757.334 PRESSAVG: 40051500 14.1625 -41.628 -27.7622 -41.628 -93.8223 2.86488 -27.7622 2.86488 -10.7713 GPRESSAVG: 40051500 14.7157 -42.8614 -29.3224 -43.3003 -94.4136 3.39716 -27.9156 3.96536 -11.4064 TIMING: 40051500 CPU: 12615.8, 0.00926098/step Wall: 12615.8, 0.00926098/step, 25.5925 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40051500 1883.9226 10474.2575 6940.6027 87.1823 -81176.6793 704.4276 0.0000 0.0000 24607.0763 -36479.2104 312.7099 -61086.2867 -36300.2594 311.9001 366.5518 359.9565 350746.1704 -30.1437 -30.3681 PRESSURE: 40052000 -198.689 73.9775 422.531 73.9775 -562.901 9.88263 422.531 9.88263 -485.027 GPRESSURE: 40052000 -212.29 -6.2549 498.797 -53.7877 -541.922 22.7374 269.871 -79.3253 -368.326 PRESSAVG: 40052000 -17.4562 -28.0263 19.1771 -28.0263 -2.80333 4.79295 19.1771 4.79295 2.29109 GPRESSAVG: 40052000 -17.3507 -29.4667 17.8658 -26.4539 -4.24696 5.38337 19.3668 3.68011 4.49513 TIMING: 40052000 CPU: 12620.4, 0.00924652/step Wall: 12620.4, 0.00924652/step, 25.5512 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40052000 1851.4828 10381.1850 6887.3138 82.6186 -81198.6435 551.0657 0.0000 0.0000 24555.6966 -36889.2809 312.0570 -61444.9775 -36709.4066 311.6248 -415.5387 -374.1794 353514.3782 -5.9895 -5.7009 LDB: ============= START OF LOAD BALANCING ============== 12623.8 LDB: ============== END OF LOAD BALANCING =============== 12623.8 LDB: =============== DONE WITH MIGRATION ================ 12623.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12624.1 LDB: Largest compute 3084 load 0.040973 is 12.5% of average load 0.328276 LDB: Average compute 0.011228 is 3.4% of average load 0.328276 LDB: TIME 12624.2 LOAD: AVG 0.328276 MAX 0.362187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12624.2 LOAD: AVG 0.328276 MAX 0.362187 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12624.2 LOAD: AVG 0.328276 MAX 0.345877 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12624.2 LDB: =============== DONE WITH MIGRATION ================ 12624.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40052500 407.885 16.993 8.73884 16.993 266.54 -163.667 8.73884 -163.667 705.452 GPRESSURE: 40052500 576.954 -78.6875 -25.6603 -45.849 335.379 -121.837 61.4801 -95.0786 625.672 PRESSAVG: 40052500 30.7776 -49.2817 -65.9258 -49.2817 -13.5003 -52.8994 -65.9258 -52.8994 4.80155 GPRESSAVG: 40052500 31.1841 -49.7678 -65.4405 -48.1989 -13.4302 -52.1099 -65.9344 -54.0965 5.74148 TIMING: 40052500 CPU: 12625, 0.00929966/step Wall: 12625, 0.00929966/step, 25.6968 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40052500 1867.9927 10459.6644 6921.5676 95.9198 -81502.1166 759.6831 0.0000 0.0000 24292.5929 -37104.6961 308.7134 -61397.2891 -36932.4044 310.0840 459.9590 512.6685 350445.9452 7.3596 7.8318 PRESSURE: 40053000 449.556 -198.846 -130.551 -198.846 -163.634 -83.7742 -130.551 -83.7742 -149.912 GPRESSURE: 40053000 329.705 -154.775 -41.198 -141.644 -133.401 -1.41899 -39.9672 -94.4467 2.66005 PRESSAVG: 40053000 9.53873 25.3131 -34.7329 25.3131 -35.6646 -1.27094 -34.7329 -1.27094 -18.1456 GPRESSAVG: 40053000 10.5552 25.8584 -34.8817 26.8016 -34.5592 -1.24497 -36.3035 -0.473697 -16.7059 TIMING: 40053000 CPU: 12629.6, 0.00923091/step Wall: 12629.6, 0.00923091/step, 25.5055 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40053000 1924.2518 10351.0311 6903.9852 97.0361 -81598.5306 711.7942 0.0000 0.0000 24613.0297 -36997.4025 312.7856 -61610.4322 -36816.0636 310.1828 45.3365 66.3212 351462.6214 -14.7572 -13.5699 PRESSURE: 40053500 550.009 -123.786 25.5844 -123.786 503.679 49.6934 25.5844 49.6934 606.552 GPRESSURE: 40053500 512.352 36.6139 -256.528 -70.7342 504.518 -8.93313 -109.535 86.3031 646.315 PRESSAVG: 40053500 33.7891 -20.8865 -68.4675 -20.8865 -14.1526 -34.0381 -68.4675 -34.0381 5.36413 GPRESSAVG: 40053500 34.3104 -18.5615 -68.9648 -20.5737 -14.2866 -34.4322 -71.3647 -33.5841 6.64398 TIMING: 40053500 CPU: 12634.3, 0.00931744/step Wall: 12634.3, 0.00931744/step, 25.7433 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40053500 1921.4169 10461.4669 6846.1739 97.4711 -81899.8615 977.4311 0.0000 0.0000 24343.6389 -37252.2627 309.3621 -61595.9016 -37074.7953 309.6456 553.4132 554.3950 350237.8342 8.3336 8.8892 LDB: ============= START OF LOAD BALANCING ============== 12638.6 LDB: ============== END OF LOAD BALANCING =============== 12638.6 LDB: =============== DONE WITH MIGRATION ================ 12638.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12639 LDB: Largest compute 1642 load 0.043663 is 13.2% of average load 0.330019 LDB: Average compute 0.011262 is 3.4% of average load 0.330019 LDB: TIME 12639 LOAD: AVG 0.330019 MAX 0.351913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12639 LOAD: AVG 0.330019 MAX 0.351913 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12639 LOAD: AVG 0.330019 MAX 0.347623 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12639 LDB: =============== DONE WITH MIGRATION ================ 12639 Info: useSync: 1 useProxySync: 0 PRESSURE: 40054000 -388.839 -86.2144 -65.5664 -86.2144 128.69 -306.547 -65.5664 -306.547 -389.963 GPRESSURE: 40054000 -335.08 -140.68 -100.851 -98.6438 165.2 -152.327 -136.114 -239.751 -431.048 PRESSAVG: 40054000 -22.0321 -40.4769 22.7338 -40.4769 31.2621 -47.8007 22.7338 -47.8007 -1.80377 GPRESSAVG: 40054000 -21.2945 -40.5831 24.7782 -40.0847 31.5041 -48.8027 22.1547 -48.7619 -2.05731 TIMING: 40054000 CPU: 12638.9, 0.0092888/step Wall: 12638.9, 0.0092888/step, 25.6629 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40054000 1893.7451 10409.3780 6892.6522 100.6398 -81498.9544 703.5748 0.0000 0.0000 24478.3624 -37020.6023 311.0742 -61498.9646 -36850.0945 310.3698 -216.7040 -200.3096 350970.3919 2.4754 2.7174 PRESSURE: 40054500 -7.83549 72.0185 -202.757 72.0185 -115.361 197.975 -202.757 197.975 261.78 GPRESSURE: 40054500 51.1755 229.953 -189.396 -68.2937 -137.943 101.104 -262.313 -12.3729 333.728 PRESSAVG: 40054500 -17.5044 -56.346 -3.19818 -56.346 24.8698 20.2794 -3.19818 20.2794 39.0297 GPRESSAVG: 40054500 -17.967 -57.5202 -2.13397 -55.6042 25.4987 21.687 -2.77566 22.4784 38.9204 TIMING: 40054500 CPU: 12643.6, 0.00928315/step Wall: 12643.6, 0.00928315/step, 25.646 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40054500 1903.0920 10397.8377 6886.7752 95.9468 -81414.5019 721.1471 0.0000 0.0000 24435.7067 -36973.9965 310.5321 -61409.7031 -36789.3536 310.9884 46.1946 82.3204 352088.7483 15.4650 15.4840 WRITING COORDINATES TO DCD FILE AT STEP 40055000 WRITING COORDINATES TO RESTART FILE AT STEP 40055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40055000 173.498 -285.871 -44.887 -285.871 213.884 -169.831 -44.887 -169.831 -3.28797 GPRESSURE: 40055000 233.472 -296.751 -1.21812 -191.3 235.252 -180.496 41.2837 91.4761 -31.5955 PRESSAVG: 40055000 -35.1876 3.69072 91.2836 3.69072 20.9589 -15.712 91.2836 -15.712 -24.3164 GPRESSAVG: 40055000 -33.7004 3.80454 90.1092 1.43913 20.287 -16.2784 92.9663 -14.7114 -25.3312 TIMING: 40055000 CPU: 12648.2, 0.00929039/step Wall: 12648.2, 0.00929039/step, 25.6647 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40055000 1817.6084 10414.8754 6907.2249 98.4307 -81812.1613 826.2078 0.0000 0.0000 24399.2550 -37348.5591 310.0689 -61747.8141 -37177.4735 310.5011 128.0313 145.7094 349205.1450 -12.8484 -12.9149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40055000 LDB: ============= START OF LOAD BALANCING ============== 12653.5 LDB: ============== END OF LOAD BALANCING =============== 12653.5 LDB: =============== DONE WITH MIGRATION ================ 12653.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12653.9 LDB: Largest compute 1382 load 0.044723 is 13.6% of average load 0.328572 LDB: Average compute 0.011255 is 3.4% of average load 0.328572 LDB: TIME 12653.9 LOAD: AVG 0.328572 MAX 0.361191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12653.9 LOAD: AVG 0.328572 MAX 0.361191 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12653.9 LOAD: AVG 0.328572 MAX 0.346399 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12653.9 LDB: =============== DONE WITH MIGRATION ================ 12653.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40055500 11.7024 -222.9 -181.321 -222.9 203.643 102.992 -181.321 102.992 -321.89 GPRESSURE: 40055500 54.7483 -231.363 -320.82 -124.226 72.4754 194.967 -51.5696 69.6044 -186.344 PRESSAVG: 40055500 35.4772 -41.4457 -33.8333 -41.4457 -11.8904 -20.0215 -33.8333 -20.0215 14.4941 GPRESSAVG: 40055500 35.8925 -40.8281 -35.6364 -39.6314 -10.7383 -20.2915 -32.703 -19.6686 14.0715 TIMING: 40055500 CPU: 12652.9, 0.00934579/step Wall: 12652.9, 0.00934579/step, 25.8165 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40055500 1902.1175 10365.0467 6946.4257 87.6674 -81531.7710 773.8680 0.0000 0.0000 24471.0634 -36985.5824 310.9815 -61456.6458 -36813.0084 309.8110 -35.5148 -19.7069 351703.5132 12.6937 13.0752 PRESSURE: 40056000 -30.089 93.9574 -115.443 93.9574 19.8769 96.5687 -115.443 96.5687 176.46 GPRESSURE: 40056000 55.3346 171.242 -89.2662 -62.1338 66.7914 118.421 -386.444 -121.375 76.4429 PRESSAVG: 40056000 21.0397 -18.761 -7.71742 -18.761 6.54588 -37.3268 -7.71742 -37.3268 4.44473 GPRESSAVG: 40056000 19.5947 -16.0606 -6.11953 -20.0599 6.73637 -36.188 -7.97865 -38.4234 4.69797 TIMING: 40056000 CPU: 12657.5, 0.0092757/step Wall: 12657.5, 0.0092757/step, 25.6215 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40056000 1884.9419 10447.2660 6948.9569 81.3114 -81676.9030 795.6158 0.0000 0.0000 24600.4399 -36918.3712 312.6256 -61518.8111 -36738.2173 311.0800 55.4161 66.1896 350785.9322 10.6768 10.3430 PRESSURE: 40056500 -25.6209 -160.01 -39.9333 -160.01 368.587 -99.2919 -39.9333 -99.2919 -119.65 GPRESSURE: 40056500 64.1295 -73.56 -0.111703 -139.233 352.762 10.2976 -81.112 79.4756 -206.392 PRESSAVG: 40056500 -41.8401 -21.265 22.2136 -21.265 89.752 -39.6683 22.2136 -39.6683 11.3415 GPRESSAVG: 40056500 -39.8132 -19.4205 21.7873 -17.8284 89.0627 -38.3728 19.8115 -37.4487 12.5686 TIMING: 40056500 CPU: 12662.2, 0.00938447/step Wall: 12662.2, 0.00938447/step, 25.9207 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40056500 1899.0711 10457.0829 6967.9075 85.9960 -81571.6577 832.3848 0.0000 0.0000 24425.1841 -36904.0312 310.3984 -61329.2153 -36727.8708 311.0060 74.4389 70.1667 349035.0945 19.7511 20.6060 LDB: ============= START OF LOAD BALANCING ============== 12668.4 LDB: ============== END OF LOAD BALANCING =============== 12668.4 LDB: =============== DONE WITH MIGRATION ================ 12668.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12668.8 LDB: Largest compute 1382 load 0.041722 is 12.6% of average load 0.330145 LDB: Average compute 0.011283 is 3.4% of average load 0.330145 LDB: TIME 12668.8 LOAD: AVG 0.330145 MAX 0.366597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12668.8 LOAD: AVG 0.330145 MAX 0.366597 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12668.8 LOAD: AVG 0.330145 MAX 0.348069 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12668.8 LDB: =============== DONE WITH MIGRATION ================ 12668.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40057000 -290.464 207.837 170.838 207.837 -386.346 -50.5231 170.838 -50.5231 141.785 GPRESSURE: 40057000 -242.296 285.101 107.435 141.174 -491.66 -96.6814 142.979 -14.8362 212.836 PRESSAVG: 40057000 -3.37958 58.0962 -35.8189 58.0962 8.82113 -6.37738 -35.8189 -6.37738 12.7048 GPRESSAVG: 40057000 -3.63039 58.5328 -36.5322 57.1995 9.3055 -8.50626 -33.3211 -6.97458 12.1249 TIMING: 40057000 CPU: 12666.9, 0.00937942/step Wall: 12666.9, 0.00937942/step, 25.9054 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40057000 1889.2681 10356.9820 6919.9467 91.1656 -81433.6809 565.1869 0.0000 0.0000 24448.2601 -37162.8716 310.6917 -61611.1317 -36994.3325 309.8386 -178.3418 -173.7067 349981.8312 6.0488 5.9333 PRESSURE: 40057500 -51.2734 -335.61 51.3492 -335.61 -469.16 -49.1781 51.3492 -49.1781 -691.691 GPRESSURE: 40057500 -126.066 -352.525 147.426 -118.042 -351.734 118.798 130.501 -77.4069 -655.655 PRESSAVG: 40057500 29.1652 -16.2967 65.2215 -16.2967 5.58014 -10.1257 65.2215 -10.1257 0.563518 GPRESSAVG: 40057500 31.2431 -15.921 65.9837 -16.5641 4.76176 -7.95571 65.5655 -10.6931 1.23473 TIMING: 40057500 CPU: 12671.5, 0.00923651/step Wall: 12671.5, 0.00923651/step, 25.5094 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40057500 1938.0549 10596.2387 6881.3456 86.6119 -81413.8177 769.9764 0.0000 0.0000 24597.4779 -36544.1124 312.5879 -61141.5902 -36376.3246 311.2051 -404.0415 -377.8185 351838.3525 11.7696 12.4132 PRESSURE: 40058000 -748.819 -271.094 -32.2085 -271.094 -411.945 -318.184 -32.2085 -318.184 -282.493 GPRESSURE: 40058000 -669.134 -251.073 -37.5792 -136.647 -422.755 -190.541 -63.3999 -377.449 -333.604 PRESSAVG: 40058000 51.102 -67.4009 -18.6526 -67.4009 -29.9614 30.2751 -18.6526 30.2751 29.1475 GPRESSAVG: 40058000 53.3523 -66.3379 -18.3547 -67.4888 -30.4327 29.9289 -18.2903 31.9549 27.7062 TIMING: 40058000 CPU: 12676.2, 0.00930274/step Wall: 12676.2, 0.00930274/step, 25.6911 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40058000 1939.9123 10432.0933 6910.8758 94.1792 -80987.8631 408.1763 0.0000 0.0000 24529.7834 -36672.8428 311.7277 -61202.6262 -36496.1342 312.5176 -481.0853 -475.1645 351570.3578 16.7627 16.8753 PRESSURE: 40058500 59.6608 -72.4142 213.679 -72.4142 -278.28 331.128 213.679 331.128 -124.893 GPRESSURE: 40058500 92.6469 -15.9667 205.237 -191.423 -241.467 206.469 164.304 297.097 -149.282 PRESSAVG: 40058500 21.501 -28.1561 -23.107 -28.1561 -34.0843 -13.9769 -23.107 -13.9769 18.5507 GPRESSAVG: 40058500 19.6969 -29.5333 -21.279 -27.9032 -32.7176 -14.7917 -23.2241 -14.7087 16.6092 TIMING: 40058500 CPU: 12680.8, 0.00929672/step Wall: 12680.8, 0.00929672/step, 25.6731 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40058500 1897.6268 10368.9091 6949.8382 98.8706 -81529.7252 700.3846 0.0000 0.0000 24409.7695 -37104.3264 310.2025 -61514.0960 -36927.3952 311.0700 -114.5040 -99.3673 350332.5675 1.9892 1.1962 LDB: ============= START OF LOAD BALANCING ============== 12683.3 LDB: ============== END OF LOAD BALANCING =============== 12683.3 LDB: =============== DONE WITH MIGRATION ================ 12683.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12683.7 LDB: Largest compute 898 load 0.040690 is 12.3% of average load 0.329585 LDB: Average compute 0.011247 is 3.4% of average load 0.329585 LDB: TIME 12683.7 LOAD: AVG 0.329585 MAX 0.356417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12683.7 LOAD: AVG 0.329585 MAX 0.356417 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12683.7 LOAD: AVG 0.329585 MAX 0.347341 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12683.7 LDB: =============== DONE WITH MIGRATION ================ 12683.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40059000 -422.909 19.7425 111.353 19.7425 -414.574 -186.677 111.353 -186.677 -464.345 GPRESSURE: 40059000 -415.029 -26.3462 49.7766 359.205 -405.381 -328.585 100.935 -303.879 -440.246 PRESSAVG: 40059000 7.40178 17.9578 45.8842 17.9578 -56.6688 -85.8574 45.8842 -85.8574 9.39753 GPRESSAVG: 40059000 6.74937 17.937 47.0553 16.3489 -55.5322 -86.8362 45.6564 -86.2662 8.99755 TIMING: 40059000 CPU: 12685.5, 0.0092957/step Wall: 12685.5, 0.0092957/step, 25.669 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40059000 1917.3590 10415.9471 6881.5201 100.8841 -81107.6358 290.4318 0.0000 0.0000 24300.9214 -37200.5723 308.8193 -61501.4938 -37024.3338 310.2236 -433.9424 -420.2187 350975.2630 -13.2898 -13.2617 PRESSURE: 40059500 -155.307 -34.1126 196.022 -34.1126 90.4196 457.302 196.022 457.302 -686.701 GPRESSURE: 40059500 -173.073 50.6601 229.149 13.7294 14.5577 420.159 62.1695 211.571 -521.025 PRESSAVG: 40059500 55.081 12.7938 44.5266 12.7938 -12.6682 -10.3713 44.5266 -10.3713 -3.99021 GPRESSAVG: 40059500 53.4367 13.2266 44.7077 11.644 -12.9918 -10.5524 44.0101 -8.95781 -2.03412 TIMING: 40059500 CPU: 12690.1, 0.00925656/step Wall: 12690.1, 0.00925656/step, 25.5597 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40059500 1936.8018 10480.0021 6852.5866 77.0516 -81394.6933 479.9653 0.0000 0.0000 24237.2569 -37331.0290 308.0102 -61568.2859 -37153.5986 308.8675 -250.5295 -226.5134 349714.8234 12.8075 12.8036 WRITING COORDINATES TO DCD FILE AT STEP 40060000 WRITING COORDINATES TO RESTART FILE AT STEP 40060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40060000 -526.444 193.164 -176.323 193.164 68.4936 298.225 -176.323 298.225 -772.079 GPRESSURE: 40060000 -383.161 318.405 -131.251 191.019 7.79467 249.515 -183.677 172.991 -730.339 PRESSAVG: 40060000 8.549 -0.394734 -21.7198 -0.394734 51.4619 -15.6862 -21.7198 -15.6862 7.50303 GPRESSAVG: 40060000 7.51244 1.58034 -20.8887 -1.45529 54.0362 -14.3344 -19.8934 -16.6737 7.37868 TIMING: 40060000 CPU: 12694.8, 0.00932984/step Wall: 12694.8, 0.00932984/step, 25.7607 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40060000 1981.8277 10417.1306 6850.0265 102.0382 -81481.7070 441.7467 0.0000 0.0000 24354.8493 -37334.0881 309.5046 -61688.9374 -37153.4098 309.3204 -410.0099 -368.5684 350027.2980 22.5047 22.9758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40060000 LDB: ============= START OF LOAD BALANCING ============== 12698.2 LDB: ============== END OF LOAD BALANCING =============== 12698.2 LDB: =============== DONE WITH MIGRATION ================ 12698.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12698.5 LDB: Largest compute 898 load 0.041333 is 12.5% of average load 0.329794 LDB: Average compute 0.011277 is 3.4% of average load 0.329794 LDB: TIME 12698.5 LOAD: AVG 0.329794 MAX 0.356815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12698.6 LOAD: AVG 0.329794 MAX 0.356815 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12698.6 LOAD: AVG 0.329794 MAX 0.34748 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12698.6 LDB: =============== DONE WITH MIGRATION ================ 12698.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40060500 -672.976 -458.903 -4.83801 -458.903 487.251 105.308 -4.83801 105.308 -18.9585 GPRESSURE: 40060500 -620.033 -574.871 -83.7635 -366.657 465.26 254.503 -59.4612 -137.247 75.1878 PRESSAVG: 40060500 35.6279 -28.3614 35.2545 -28.3614 -21.3102 0.312921 35.2545 0.312921 4.06531 GPRESSAVG: 40060500 35.3554 -29.3595 36.9301 -26.8707 -19.4806 -0.459452 35.4003 1.44179 4.64429 TIMING: 40060500 CPU: 12699.4, 0.00930316/step Wall: 12699.4, 0.00930316/step, 25.6858 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40060500 1935.1537 10499.8281 6908.1618 92.9436 -81333.2686 541.5748 0.0000 0.0000 24429.1723 -36926.4343 310.4491 -61355.6066 -36750.9049 309.9715 -68.2277 -26.5284 350504.6296 6.1277 6.8397 PRESSURE: 40061000 -39.5379 393.57 -197.966 393.57 129.073 -164.091 -197.966 -164.091 -23.6382 GPRESSURE: 40061000 84.4492 119.638 -199.016 459.05 107.594 -45.5793 -333.653 -151.496 -41.8295 PRESSAVG: 40061000 -2.2338 -49.7549 30.637 -49.7549 -9.00192 39.6238 30.637 39.6238 2.13396 GPRESSAVG: 40061000 -1.1938 -51.4237 29.8398 -49.4908 -8.73714 40.7891 29.0014 37.9593 0.793838 TIMING: 40061000 CPU: 12704.1, 0.0092504/step Wall: 12704.1, 0.0092504/step, 25.5388 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40061000 1862.7536 10285.0156 6835.2127 72.1777 -81570.8877 814.6300 0.0000 0.0000 24269.5016 -37431.5967 308.4200 -61701.0982 -37262.9266 309.4759 21.9657 50.0711 350966.1106 -3.0339 -3.0457 PRESSURE: 40061500 121.405 -68.2414 -282.589 -68.2414 -91.2009 178.88 -282.589 178.88 -82.5273 GPRESSURE: 40061500 298.408 -131.39 -230.577 -223.639 -198.152 193.094 -52.4058 248.296 -36.7041 PRESSAVG: 40061500 -67.4144 -15.904 -14.4318 -15.904 19.4424 -32.2286 -14.4318 -32.2286 -2.75924 GPRESSAVG: 40061500 -68.413 -17.5134 -12.2088 -15.9695 18.9824 -32.986 -14.6344 -32.0954 -3.2016 TIMING: 40061500 CPU: 12708.7, 0.00918623/step Wall: 12708.7, 0.00918623/step, 25.3604 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40061500 1882.9630 10423.9547 6852.4083 79.2211 -81316.8401 533.3022 0.0000 0.0000 24461.8863 -37083.1046 310.8648 -61544.9908 -36900.2001 309.1671 -17.4411 21.1838 350705.6096 -16.9104 -17.5441 LDB: ============= START OF LOAD BALANCING ============== 12713 LDB: ============== END OF LOAD BALANCING =============== 12713 LDB: =============== DONE WITH MIGRATION ================ 12713 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12713.3 LDB: Largest compute 1184 load 0.046579 is 14.1% of average load 0.329522 LDB: Average compute 0.011227 is 3.4% of average load 0.329522 LDB: TIME 12713.3 LOAD: AVG 0.329522 MAX 0.35934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12713.3 LOAD: AVG 0.329522 MAX 0.35934 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12713.3 LOAD: AVG 0.329522 MAX 0.347222 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12713.3 LDB: =============== DONE WITH MIGRATION ================ 12713.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40062000 60.6426 -153.555 206.441 -153.555 137.743 -10.169 206.441 -10.169 565.305 GPRESSURE: 40062000 282.542 -108.1 255.79 -177.23 162.485 6.83252 77.1182 253.752 403.354 PRESSAVG: 40062000 -26.5425 -32.4421 38.5876 -32.4421 49.4421 54.433 38.5876 54.433 25.9317 GPRESSAVG: 40062000 -24.5448 -30.1956 39.549 -32.9093 49.1301 53.4142 39.2103 55.884 25.0195 TIMING: 40062000 CPU: 12713.3, 0.00925867/step Wall: 12713.3, 0.00925867/step, 25.5591 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40062000 1953.5235 10385.9914 6798.8152 78.1065 -81773.0189 974.7982 0.0000 0.0000 24532.8907 -37048.8933 311.7672 -61581.7840 -36873.9107 310.4394 254.5636 282.7936 350866.6165 16.2771 16.5349 PRESSURE: 40062500 197.835 -412.245 115.644 -412.245 278.555 -134.182 115.644 -134.182 -47.213 GPRESSURE: 40062500 385.747 -414.133 101.118 -536.094 102.157 -46.9828 196.73 -20.5679 -7.23967 PRESSAVG: 40062500 -8.99634 1.83092 24.1669 1.83092 2.66338 34.5352 24.1669 34.5352 35.6483 GPRESSAVG: 40062500 -9.07059 0.442957 24.3257 1.03884 1.06211 33.4718 25.5488 34.9673 35.0986 TIMING: 40062500 CPU: 12717.9, 0.00923799/step Wall: 12717.9, 0.00923799/step, 25.5007 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40062500 1904.4878 10380.4398 6939.5541 92.5525 -81546.2331 881.5713 0.0000 0.0000 24465.2791 -36882.3484 310.9080 -61347.6275 -36698.4904 311.1919 143.0591 160.2216 352611.1898 9.7718 9.0300 PRESSURE: 40063000 -546.3 -144.58 -106.091 -144.58 -497.651 -2.40442 -106.091 -2.40442 -208.86 GPRESSURE: 40063000 -338.352 -210.322 -86.4533 -49.0273 -622.788 -56.8937 -57.9149 0.833055 -276.559 PRESSAVG: 40063000 22.1101 -1.65706 -17.288 -1.65706 -12.2575 11.8797 -17.288 11.8797 -0.116752 GPRESSAVG: 40063000 23.4742 -1.4926 -17.496 -0.323954 -14.0544 14.1818 -18.2036 12.6329 0.739162 TIMING: 40063000 CPU: 12722.6, 0.00933934/step Wall: 12722.6, 0.00933934/step, 25.7792 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40063000 1893.1461 10466.2591 6848.0354 98.1509 -81298.4504 472.1980 0.0000 0.0000 24529.2747 -36991.3862 311.7212 -61520.6610 -36807.9499 310.9003 -417.6036 -412.5662 350911.7523 3.2453 3.3863 LDB: ============= START OF LOAD BALANCING ============== 12727.8 LDB: ============== END OF LOAD BALANCING =============== 12727.8 LDB: =============== DONE WITH MIGRATION ================ 12727.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12728.2 LDB: Largest compute 3380 load 0.041623 is 12.7% of average load 0.328211 LDB: Average compute 0.011218 is 3.4% of average load 0.328211 LDB: TIME 12728.2 LOAD: AVG 0.328211 MAX 0.355667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12728.2 LOAD: AVG 0.328211 MAX 0.355667 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12728.2 LOAD: AVG 0.328211 MAX 0.345759 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12728.2 LDB: =============== DONE WITH MIGRATION ================ 12728.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40063500 238.335 321.871 190.903 321.871 90.3627 -270.597 190.903 -270.597 104.118 GPRESSURE: 40063500 265.861 287.762 310.263 95.8242 169.157 -382.077 16.8263 -248.742 57.6806 PRESSAVG: 40063500 77.2034 6.46295 14.0779 6.46295 -105.345 35.6158 14.0779 35.6158 -15.2716 GPRESSAVG: 40063500 77.2621 7.14696 12.5264 6.5981 -104.233 33.2368 14.6935 33.8551 -14.7988 TIMING: 40063500 CPU: 12727.2, 0.00930305/step Wall: 12727.2, 0.00930305/step, 25.6777 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40063500 1848.9132 10361.7354 6920.5970 85.7892 -81410.5927 621.9468 0.0000 0.0000 24254.8645 -37316.7465 308.2340 -61571.6111 -37143.4853 310.8622 144.2717 164.2330 351305.0916 -14.4710 -13.9231 PRESSURE: 40064000 -11.2815 -33.7931 127.27 -33.7931 10.104 -157.326 127.27 -157.326 -95.1439 GPRESSURE: 40064000 -22.3073 -64.4485 154.145 -73.2937 118.052 -209.107 125.628 -149.5 -154.634 PRESSAVG: 40064000 -3.52199 4.70306 28.3906 4.70306 -51.2367 -25.8403 28.3906 -25.8403 -16.8075 GPRESSAVG: 40064000 -2.28585 6.43344 31.343 2.53438 -51.6102 -24.2766 27.8304 -25.0186 -16.8731 TIMING: 40064000 CPU: 12731.9, 0.00928589/step Wall: 12731.9, 0.00928589/step, 25.6291 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40064000 1896.8324 10542.5039 6921.6875 77.9574 -81695.2580 733.2630 0.0000 0.0000 24468.6639 -37054.3500 310.9510 -61523.0138 -36869.6576 309.5267 -32.1071 -19.6299 351400.0026 -23.8554 -23.5897 PRESSURE: 40064500 161.102 31.0688 29.9404 31.0688 -376.503 -238.486 29.9404 -238.486 -87.8818 GPRESSURE: 40064500 254.786 80.3528 76.5013 19.5745 -260.963 -226.022 -162.165 -126.803 -246.838 PRESSAVG: 40064500 91.617 -41.6859 1.03507 -41.6859 -97.4427 24.1621 1.03507 24.1621 -11.6372 GPRESSAVG: 40064500 92.8507 -43.7267 0.545802 -43.0137 -97.2757 24.9093 1.4772 26.2584 -11.3061 TIMING: 40064500 CPU: 12736.5, 0.00924182/step Wall: 12736.5, 0.00924182/step, 25.5062 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40064500 1931.4036 10341.7223 6881.7978 97.3350 -81404.3418 489.0715 0.0000 0.0000 24454.5333 -37208.4783 310.7714 -61663.0116 -37021.8516 309.6992 -101.0942 -84.3382 349489.9517 -5.8210 -5.2437 LDB: ============= START OF LOAD BALANCING ============== 12742.7 LDB: ============== END OF LOAD BALANCING =============== 12742.7 LDB: =============== DONE WITH MIGRATION ================ 12742.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12743.1 LDB: Largest compute 1184 load 0.043034 is 13.1% of average load 0.329585 LDB: Average compute 0.011273 is 3.4% of average load 0.329585 LDB: TIME 12743.1 LOAD: AVG 0.329585 MAX 0.362137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12743.1 LOAD: AVG 0.329585 MAX 0.362137 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12743.1 LOAD: AVG 0.329585 MAX 0.347163 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12743.1 LDB: =============== DONE WITH MIGRATION ================ 12743.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40065000 WRITING COORDINATES TO RESTART FILE AT STEP 40065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40065000 77.1823 -455.956 413.956 -455.956 -316.602 391.665 413.956 391.665 -251.241 GPRESSURE: 40065000 177.665 -409.318 327.036 -418.09 -342.692 321.137 295.681 485.141 -296.549 PRESSAVG: 40065000 77.0782 5.81441 31.6129 5.81441 -47.3049 -14.3988 31.6129 -14.3988 5.34141 GPRESSAVG: 40065000 76.808 7.41126 30.4922 6.2133 -48.4944 -15.8865 32.8062 -13.6836 6.21018 TIMING: 40065000 CPU: 12741.2, 0.00941477/step Wall: 12741.2, 0.00941477/step, 25.9822 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40065000 1896.9180 10620.3521 6926.4150 97.1066 -81636.3182 581.6380 0.0000 0.0000 24352.8916 -37160.9970 309.4797 -61513.8886 -36992.4116 309.0730 -163.5537 -153.8587 349977.9393 11.7049 11.5079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40065000 PRESSURE: 40065500 -191.684 456.582 -13.2786 456.582 53.5465 -21.8865 -13.2786 -21.8865 -188.118 GPRESSURE: 40065500 -153.217 430.053 1.82021 245.902 82.2188 31.9694 -35.3386 -129.952 -214.563 PRESSAVG: 40065500 31.7155 -3.94163 -16.6902 -3.94163 -6.24147 8.1064 -16.6902 8.1064 -29.3816 GPRESSAVG: 40065500 30.65 -4.77725 -17.0949 -2.42881 -3.83031 8.48087 -14.1662 8.7031 -31.4631 TIMING: 40065500 CPU: 12745.8, 0.00925226/step Wall: 12745.8, 0.00925226/step, 25.5324 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40065500 1902.0532 10409.0118 6948.6396 84.7577 -81350.9572 670.2733 0.0000 0.0000 24522.6007 -36813.6210 311.6364 -61336.2217 -36626.5763 310.6702 -108.7518 -95.1872 350455.2883 -1.3025 -1.5478 PRESSURE: 40066000 35.9402 42.8946 -252.219 42.8946 -506.607 251.489 -252.219 251.489 -249.139 GPRESSURE: 40066000 41.1534 -73.4329 -399.468 -60.3951 -500.555 118.013 -118.519 74.3237 -280.204 PRESSAVG: 40066000 -17.4709 24.4917 34.7782 24.4917 14.2064 -4.52243 34.7782 -4.52243 57.5387 GPRESSAVG: 40066000 -18.7759 24.7414 35.092 20.481 13.6823 -3.49871 31.1602 -4.96941 59.8555 TIMING: 40066000 CPU: 12750.4, 0.00924638/step Wall: 12750.4, 0.00924638/step, 25.5149 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40066000 1918.3530 10458.4553 6976.2117 92.6312 -81092.4249 418.5221 0.0000 0.0000 23988.8241 -37239.4276 304.8531 -61228.2516 -37066.0493 311.2270 -239.9354 -246.5353 350493.5557 18.0914 18.2540 PRESSURE: 40066500 86.2455 -254.619 191.119 -254.619 199.848 57.7199 191.119 57.7199 171.221 GPRESSURE: 40066500 23.5403 -199.762 206.469 -49.8797 168.652 20.0253 245.522 104.987 258.453 PRESSAVG: 40066500 -9.1178 -6.70243 43.7606 -6.70243 2.51836 45.2015 43.7606 45.2015 -25.6473 GPRESSAVG: 40066500 -9.50721 -7.82391 42.8516 -6.23406 2.97278 44.2032 43.3764 45.1355 -26.7759 TIMING: 40066500 CPU: 12755.1, 0.00923718/step Wall: 12755.1, 0.00923718/step, 25.4882 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40066500 1883.9113 10345.6948 6892.2290 89.5943 -81128.9917 470.5410 0.0000 0.0000 24328.5466 -37118.4747 309.1703 -61447.0213 -36936.2076 309.2204 152.4385 150.2150 351311.3195 -10.7489 -11.1034 LDB: ============= START OF LOAD BALANCING ============== 12757.5 LDB: ============== END OF LOAD BALANCING =============== 12757.5 LDB: =============== DONE WITH MIGRATION ================ 12757.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12757.9 LDB: Largest compute 1184 load 0.042418 is 12.9% of average load 0.328839 LDB: Average compute 0.011223 is 3.4% of average load 0.328839 LDB: TIME 12757.9 LOAD: AVG 0.328839 MAX 0.350089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12757.9 LOAD: AVG 0.328839 MAX 0.350089 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12757.9 LOAD: AVG 0.328839 MAX 0.346682 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12757.9 LDB: =============== DONE WITH MIGRATION ================ 12757.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40067000 -198.954 -126.337 -39.918 -126.337 96.9269 -292 -39.918 -292 -286.992 GPRESSURE: 40067000 -323.624 -194.756 -13.0413 -157.84 194.929 -201.435 51.4867 -213.902 -191.606 PRESSAVG: 40067000 26.107 25.9572 27.062 25.9572 -30.3407 13.5336 27.062 13.5336 1.98964 GPRESSAVG: 40067000 27.3714 25.3114 25.4663 26.7634 -31.4545 15.6055 27.2936 14.0014 1.60585 TIMING: 40067000 CPU: 12759.7, 0.00928175/step Wall: 12759.7, 0.00928175/step, 25.6099 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40067000 1885.8591 10393.4688 6902.9516 87.4605 -81239.2198 467.3078 0.0000 0.0000 24569.0475 -36933.1245 312.2267 -61502.1720 -36749.3819 310.5769 -129.6732 -106.7672 349154.0329 -0.7480 -0.8258 PRESSURE: 40067500 -361.916 -285.465 130.033 -285.465 341.19 -93.0315 130.033 -93.0315 -4.48932 GPRESSURE: 40067500 -461.727 -113.636 98.4379 -173.75 444.64 -38.1646 155.477 35.3127 14.9282 PRESSAVG: 40067500 -7.88403 -4.40026 -5.04057 -4.40026 10.0985 -55.5731 -5.04057 -55.5731 7.5234 GPRESSAVG: 40067500 -8.05348 -4.3638 -4.83289 -4.08012 8.50583 -54.4771 -4.6715 -55.1088 8.36435 TIMING: 40067500 CPU: 12764.3, 0.00924302/step Wall: 12764.3, 0.00924302/step, 25.5017 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40067500 1955.0493 10404.6857 6844.6435 82.7169 -81307.0659 537.6454 0.0000 0.0000 24535.1316 -36947.1936 311.7956 -61482.3252 -36761.7089 311.5030 -8.4049 -0.7195 349733.6275 3.2460 2.9389 PRESSURE: 40068000 -250.584 256.556 -390.32 256.556 262.796 31.7238 -390.32 31.7238 -197.764 GPRESSURE: 40068000 -269.736 207.84 -216.462 374.102 212.018 -2.81658 -316.164 128.525 -58.9162 PRESSAVG: 40068000 -60.5894 -27.7814 -21.7505 -27.7814 39.4078 4.8295 -21.7505 4.8295 -7.04796 GPRESSAVG: 40068000 -60.6463 -25.6043 -22.2958 -28.0692 40.2224 6.14206 -21.271 4.2377 -7.1955 TIMING: 40068000 CPU: 12768.9, 0.00923757/step Wall: 12768.9, 0.00923757/step, 25.4854 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40068000 1904.7608 10445.8271 6945.3688 99.0474 -81860.0704 797.0448 0.0000 0.0000 24615.1401 -37052.8814 312.8124 -61668.0215 -36873.8175 310.5241 -61.8508 -38.8780 350107.9998 -9.4099 -9.2065 LDB: ============= START OF LOAD BALANCING ============== 12772.3 LDB: ============== END OF LOAD BALANCING =============== 12772.3 LDB: =============== DONE WITH MIGRATION ================ 12772.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12772.7 LDB: Largest compute 1576 load 0.041543 is 12.7% of average load 0.328210 LDB: Average compute 0.011252 is 3.4% of average load 0.328210 LDB: TIME 12772.7 LOAD: AVG 0.32821 MAX 0.361943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12772.7 LOAD: AVG 0.32821 MAX 0.361943 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12772.7 LOAD: AVG 0.32821 MAX 0.346063 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12772.7 LDB: =============== DONE WITH MIGRATION ================ 12772.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40068500 -94.1596 -57.7325 -93.6026 -57.7325 -522.597 408.962 -93.6026 408.962 25.4517 GPRESSURE: 40068500 -62.1135 -61.9935 -93.4292 44.5651 -489.171 290.412 -53.2185 456.139 -8.73033 PRESSAVG: 40068500 -7.94433 -51.0245 -53.544 -51.0245 -26.0743 -42.2875 -53.544 -42.2875 -24.8616 GPRESSAVG: 40068500 -7.80505 -50.8995 -53.5227 -48.3495 -26.2235 -44.4441 -53.1007 -41.8076 -24.116 TIMING: 40068500 CPU: 12773.6, 0.00932161/step Wall: 12773.6, 0.00932161/step, 25.716 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40068500 1948.8909 10355.3298 6917.6369 89.9821 -81559.6003 635.4972 0.0000 0.0000 24322.4977 -37289.7657 309.0935 -61612.2634 -37107.3738 310.2496 -197.1015 -186.6717 350056.2806 -19.6267 -19.3815 PRESSURE: 40069000 -62.9775 -131.619 -323.976 -131.619 -790.166 -134.418 -323.976 -134.418 -768.03 GPRESSURE: 40069000 -41.1569 -102.204 -318.087 -89.192 -808.967 -227.319 -301.492 29.582 -669.81 PRESSAVG: 40069000 15.6751 -9.37019 -43.2477 -9.37019 -11.5018 19.7463 -43.2477 19.7463 -6.78535 GPRESSAVG: 40069000 15.7971 -9.4312 -44.0034 -10.5944 -9.89539 19.6769 -43.3699 18.3687 -4.51557 TIMING: 40069000 CPU: 12778.2, 0.00926526/step Wall: 12778.2, 0.00926526/step, 25.5593 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40069000 1946.7782 10446.9618 6893.0731 89.1690 -81353.8674 420.7015 0.0000 0.0000 24204.0283 -37353.1556 307.5879 -61557.1839 -37172.4106 309.0379 -540.3913 -506.6449 350231.4508 -0.8707 0.4621 PRESSURE: 40069500 -170.51 328.248 314.815 328.248 312.381 316.796 314.815 316.796 -165.004 GPRESSURE: 40069500 98.7821 229.701 256.848 192.749 166.206 295.201 374.958 123.19 -196.244 PRESSAVG: 40069500 75.5345 31.4213 -35.5156 31.4213 -78.5479 20.0884 -35.5156 20.0884 18.3697 GPRESSAVG: 40069500 76.778 31.9557 -37.5219 32.0228 -77.8712 19.4365 -37.9107 20.8188 17.8469 TIMING: 40069500 CPU: 12782.9, 0.00923581/step Wall: 12782.9, 0.00923581/step, 25.4767 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40069500 1911.8235 10308.1371 6944.1457 77.9080 -81537.3603 710.7482 0.0000 0.0000 24294.8523 -37289.7455 308.7421 -61584.5978 -37110.3653 309.9984 -7.7107 22.9145 351134.6604 5.1188 5.5846 LDB: ============= START OF LOAD BALANCING ============== 12787.2 LDB: ============== END OF LOAD BALANCING =============== 12787.2 LDB: =============== DONE WITH MIGRATION ================ 12787.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12787.5 LDB: Largest compute 3309 load 0.043652 is 13.3% of average load 0.329436 LDB: Average compute 0.011272 is 3.4% of average load 0.329436 LDB: TIME 12787.5 LOAD: AVG 0.329436 MAX 0.355787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12787.5 LOAD: AVG 0.329436 MAX 0.355787 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12787.5 LOAD: AVG 0.329436 MAX 0.347145 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12787.5 LDB: =============== DONE WITH MIGRATION ================ 12787.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40070000 WRITING COORDINATES TO RESTART FILE AT STEP 40070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40070000 391.668 47.9865 -6.48867 47.9865 -830.613 35.8085 -6.48867 35.8085 341.482 GPRESSURE: 40070000 232.571 -25.0854 55.376 30.1899 -650.797 -31.5086 -13.319 9.05525 329.644 PRESSAVG: 40070000 63.4342 -11.2043 -71.6449 -11.2043 1.15164 -17.8688 -71.6449 -17.8688 19.1618 GPRESSAVG: 40070000 61.7705 -10.4234 -71.9596 -10.7062 1.09504 -17.4746 -70.2756 -17.3479 20.4624 TIMING: 40070000 CPU: 12787.5, 0.00930278/step Wall: 12787.5, 0.00930278/step, 25.6602 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40070000 1962.5398 10296.2966 6914.7157 80.7389 -81296.3100 568.6488 0.0000 0.0000 24418.7510 -37054.6193 310.3167 -61473.3702 -36872.6908 309.8994 -32.4875 -29.5271 351010.6221 27.9159 27.7760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40070000 PRESSURE: 40070500 8.11181 -209.786 41.1862 -209.786 -47.5494 158.106 41.1862 158.106 -433.783 GPRESSURE: 40070500 -7.56018 -170.089 12.4344 -96.0301 -1.86844 77.6872 73.8908 45.0615 -401.549 PRESSAVG: 40070500 27.2674 -24.2272 27.5 -24.2272 -29.8577 -39.2392 27.5 -39.2392 -16.1828 GPRESSAVG: 40070500 26.0642 -24.559 27.7851 -24.3104 -30.2377 -38.1309 28.7135 -40.0163 -17.9888 TIMING: 40070500 CPU: 12792.1, 0.00923746/step Wall: 12792.1, 0.00923746/step, 25.4787 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40070500 1964.9269 10383.1165 6877.8949 99.2852 -81094.7994 448.3921 0.0000 0.0000 24506.5031 -36814.6807 311.4318 -61321.1838 -36628.3580 310.5324 -157.7402 -136.9926 351687.0463 -6.2577 -7.3875 PRESSURE: 40071000 122.44 383.89 -71.0101 383.89 155.776 188.084 -71.0101 188.084 -67.0235 GPRESSURE: 40071000 282.253 320.837 78.598 292.059 88.0087 122.842 -112.217 83.6426 -77.2485 PRESSAVG: 40071000 44.4988 -23.1952 4.35521 -23.1952 -39.8585 -37.8662 4.35521 -37.8662 -6.25221 GPRESSAVG: 40071000 42.4183 -22.4798 4.28882 -24.0574 -39.4417 -37.1444 3.08261 -35.8945 -5.10039 TIMING: 40071000 CPU: 12796.7, 0.00925445/step Wall: 12796.7, 0.00925445/step, 25.5243 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40071000 1927.4910 10345.8532 6898.8265 94.6446 -81351.4284 596.2464 0.0000 0.0000 24669.8057 -36818.5611 313.5071 -61488.3667 -36632.1337 311.8317 70.3977 97.6710 349640.9619 -0.5373 -0.7079 LDB: ============= START OF LOAD BALANCING ============== 12802 LDB: ============== END OF LOAD BALANCING =============== 12802 LDB: =============== DONE WITH MIGRATION ================ 12802 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12802.4 LDB: Largest compute 3309 load 0.042712 is 13.0% of average load 0.328486 LDB: Average compute 0.011240 is 3.4% of average load 0.328486 LDB: TIME 12802.4 LOAD: AVG 0.328486 MAX 0.353295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12802.4 LOAD: AVG 0.328486 MAX 0.353295 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12802.4 LOAD: AVG 0.328486 MAX 0.346065 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12802.4 LDB: =============== DONE WITH MIGRATION ================ 12802.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40071500 -63.1323 -82.6991 97.8851 -82.6991 95.8549 49.1296 97.8851 49.1296 726.376 GPRESSURE: 40071500 -127.453 19.4136 160.186 -218.97 252.435 -20.2074 79.984 125.445 664.216 PRESSAVG: 40071500 35.5639 8.05629 -4.96776 8.05629 -5.62676 48.8009 -4.96776 48.8009 4.10041 GPRESSAVG: 40071500 36.7005 8.78033 -4.82125 8.3379 -4.86033 50.1321 -6.59903 49.9671 2.17412 TIMING: 40071500 CPU: 12801.4, 0.00935483/step Wall: 12801.4, 0.00935483/step, 25.7998 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40071500 1881.2029 10313.5212 6830.7484 92.9732 -81524.8036 574.0490 0.0000 0.0000 24633.8798 -37198.4291 313.0506 -61832.3089 -37021.7181 311.1701 253.0328 263.0662 349194.5493 11.3459 11.3381 PRESSURE: 40072000 218.16 -236.988 -21.5396 -236.988 84.53 415.699 -21.5396 415.699 72.6509 GPRESSURE: 40072000 154.518 -93.9416 -51.5821 -214.478 95.0736 355.017 163.792 494.613 174.65 PRESSAVG: 40072000 52.1788 -33.1204 25.73 -33.1204 5.80298 39.998 25.73 39.998 -17.9033 GPRESSAVG: 40072000 52.5754 -35.3518 26.4524 -32.7933 6.99262 40.5432 28.7768 38.322 -17.4706 TIMING: 40072000 CPU: 12806.1, 0.00929356/step Wall: 12806.1, 0.00929356/step, 25.6296 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40072000 1884.4716 10244.0930 6921.2457 85.6837 -81454.4338 658.2319 0.0000 0.0000 24411.7878 -37248.9201 310.2282 -61660.7079 -37076.7809 309.7474 125.1137 141.4140 349608.5260 13.3595 14.0325 PRESSURE: 40072500 151.18 129.779 227.915 129.779 -367.479 139.802 227.915 139.802 -611.486 GPRESSURE: 40072500 262.944 33.0426 206.654 -64.3879 -336.651 34.2068 293.738 293.452 -630.19 PRESSAVG: 40072500 27.1528 -31.0791 35.3393 -31.0791 -85.1708 -10.1541 35.3393 -10.1541 23.0188 GPRESSAVG: 40072500 26.8106 -31.6537 37.2111 -30.1745 -88.1247 -9.42118 34.137 -9.25073 23.6714 TIMING: 40072500 CPU: 12810.7, 0.00933287/step Wall: 12810.7, 0.00933287/step, 25.7367 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40072500 1943.6037 10327.8276 6867.7766 87.7470 -81467.8794 616.6596 0.0000 0.0000 24383.3060 -37240.9590 309.8662 -61624.2650 -37069.2268 309.9743 -275.9284 -234.6323 349534.6180 -11.6664 -12.5475 LDB: ============= START OF LOAD BALANCING ============== 12816.9 LDB: ============== END OF LOAD BALANCING =============== 12816.9 LDB: =============== DONE WITH MIGRATION ================ 12816.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12817.3 LDB: Largest compute 1536 load 0.041260 is 12.5% of average load 0.328825 LDB: Average compute 0.011265 is 3.4% of average load 0.328825 LDB: TIME 12817.3 LOAD: AVG 0.328825 MAX 0.359368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12817.3 LOAD: AVG 0.328825 MAX 0.359368 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12817.3 LOAD: AVG 0.328825 MAX 0.3466 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12817.3 LDB: =============== DONE WITH MIGRATION ================ 12817.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40073000 -448.382 176.565 -37.5972 176.565 355.396 110.746 -37.5972 110.746 109.737 GPRESSURE: 40073000 -308.141 110.585 -0.266491 95.0413 395.102 120.113 -66.7143 166.927 4.4509 PRESSAVG: 40073000 17.0495 -35.9184 -2.01821 -35.9184 -25.1924 56.6333 -2.01821 56.6333 17.5709 GPRESSAVG: 40073000 18.3483 -34.6394 -3.42075 -35.0222 -24.9127 55.5218 -1.00753 58.63 16.573 TIMING: 40073000 CPU: 12815.4, 0.00929429/step Wall: 12815.4, 0.00929429/step, 25.629 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40073000 1854.0651 10307.7834 6944.1836 83.6489 -81445.9046 465.1553 0.0000 0.0000 24239.3253 -37551.7429 308.0365 -61791.0682 -37362.9294 308.8129 5.5835 30.4708 349719.6406 3.1427 3.3362 PRESSURE: 40073500 832.195 -16.2099 470.392 -16.2099 -480.7 -106.958 470.392 -106.958 -502.992 GPRESSURE: 40073500 767.524 -50.5516 412.617 121.901 -450.661 -155.894 560.915 -113.771 -435.734 PRESSAVG: 40073500 24.7199 3.87073 45.6463 3.87073 -50.1064 46.8479 45.6463 46.8479 -24.1563 GPRESSAVG: 40073500 24.9464 4.88431 46.3987 0.901557 -50.5651 47.8833 45.0616 44.1977 -23.553 TIMING: 40073500 CPU: 12820, 0.00928264/step Wall: 12820, 0.00928264/step, 25.5956 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40073500 1911.1962 10483.4186 6942.6038 99.5309 -81686.8132 550.8275 0.0000 0.0000 24317.9341 -37381.3021 309.0355 -61699.2362 -37209.2439 308.2603 -50.4989 -39.6237 348543.7947 -16.5143 -16.3906 PRESSURE: 40074000 -441.518 -71.7698 25.9833 -71.7698 -73.6589 -569.579 25.9833 -569.579 -242.582 GPRESSURE: 40074000 -258.984 -178.78 77.3837 -95.5556 -196.819 -606.714 -65.6493 -374.162 -235.935 PRESSAVG: 40074000 -8.21086 -43.2907 54.9541 -43.2907 41.3406 -5.73194 54.9541 -5.73194 28.1394 GPRESSAVG: 40074000 -8.40899 -44.6357 56.1368 -43.2195 40.5284 -4.18053 53.9626 -7.22017 27.3384 TIMING: 40074000 CPU: 12824.7, 0.00935707/step Wall: 12824.7, 0.00935707/step, 25.7995 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40074000 1943.1033 10421.6577 6928.7904 82.7868 -81531.6521 679.9555 0.0000 0.0000 24286.6528 -37188.7055 308.6379 -61475.3583 -37012.1148 309.7295 -252.5864 -230.5794 350378.6636 20.4231 19.8192 PRESSURE: 40074500 -508.882 56.2919 170.612 56.2919 -32.1567 186.437 170.612 186.437 -232.637 GPRESSURE: 40074500 -326.18 32.1335 190.113 14.9978 -108.988 228.181 -89.1208 180.424 -238.945 PRESSAVG: 40074500 -54.8008 -51.0376 21.8758 -51.0376 78.0792 -15.1113 21.8758 -15.1113 8.83231 GPRESSAVG: 40074500 -54.8554 -50.5192 23.6194 -50.0158 77.9024 -14.1023 22.3207 -14.373 8.35659 TIMING: 40074500 CPU: 12829.4, 0.00935866/step Wall: 12829.4, 0.00935866/step, 25.8026 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40074500 1912.4821 10394.2627 6949.8331 91.6808 -81513.9941 614.9651 0.0000 0.0000 24288.4502 -37262.3202 308.6608 -61550.7704 -37085.7543 309.6518 -257.8918 -224.7044 350428.9610 10.7036 10.4678 LDB: ============= START OF LOAD BALANCING ============== 12831.8 LDB: ============== END OF LOAD BALANCING =============== 12831.8 LDB: =============== DONE WITH MIGRATION ================ 12831.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12832.2 LDB: Largest compute 3083 load 0.043195 is 13.1% of average load 0.328874 LDB: Average compute 0.011244 is 3.4% of average load 0.328874 LDB: TIME 12832.2 LOAD: AVG 0.328874 MAX 0.360199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12832.2 LOAD: AVG 0.328874 MAX 0.360199 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12832.2 LOAD: AVG 0.328874 MAX 0.346712 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12832.2 LDB: =============== DONE WITH MIGRATION ================ 12832.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40075000 WRITING COORDINATES TO RESTART FILE AT STEP 40075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40075000 542.353 198.094 43.2313 198.094 -222.788 14.8322 43.2313 14.8322 131.547 GPRESSURE: 40075000 411.721 246.119 155.731 203.154 -80.0036 23.5404 5.33487 -0.0321452 179.017 PRESSAVG: 40075000 -30.6891 -76.6554 23.6279 -76.6554 3.87982 60.5048 23.6279 60.5048 29.2371 GPRESSAVG: 40075000 -30.5621 -75.8731 22.7581 -78.3055 1.30455 61.3578 22.7902 58.8647 31.0522 TIMING: 40075000 CPU: 12834, 0.00932346/step Wall: 12834, 0.00932346/step, 25.7042 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40075000 1903.7142 10397.1550 6899.8864 94.4843 -81682.0638 856.2045 0.0000 0.0000 24485.4850 -37045.1343 311.1647 -61530.6193 -36856.9766 310.0674 150.3707 170.2448 350787.2384 0.8093 0.5982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40075000 PRESSURE: 40075500 -266.231 298.009 277.509 298.009 -62.8906 233.047 277.509 233.047 185.714 GPRESSURE: 40075500 -234.072 364.91 185.991 264.946 41.6762 156.768 115.353 270.912 160.282 PRESSAVG: 40075500 63.2268 -77.0798 51.7687 -77.0798 -7.60749 33.2864 51.7687 33.2864 1.7662 GPRESSAVG: 40075500 62.9259 -76.8341 51.0005 -78.0492 -7.46794 33.7819 53.0222 34.3425 2.30188 TIMING: 40075500 CPU: 12838.7, 0.00926906/step Wall: 12838.7, 0.00926906/step, 25.553 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40075500 1917.0195 10420.0964 6893.2360 79.5666 -81284.0797 573.8077 0.0000 0.0000 24214.4810 -37185.8724 307.7208 -61400.3534 -37017.6788 309.2760 -47.8025 -10.7047 352032.4016 19.1285 19.2533 PRESSURE: 40076000 331.169 -69.304 -198.633 -69.304 -494.574 312.701 -198.633 312.701 -552.076 GPRESSURE: 40076000 284.92 -180.993 -223.008 71.0803 -344.952 352.658 -62.4138 187.82 -571.644 PRESSAVG: 40076000 15.3771 -69.0517 46.4724 -69.0517 -4.64102 -33.1862 46.4724 -33.1862 13.4509 GPRESSAVG: 40076000 14.9912 -70.9649 46.8113 -70.1525 -3.88033 -34.4545 48.5302 -32.2775 12.0293 TIMING: 40076000 CPU: 12843.3, 0.00931246/step Wall: 12843.3, 0.00931246/step, 25.6714 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40076000 1913.5218 10423.7036 6870.4258 87.7823 -81649.9215 754.6768 0.0000 0.0000 24461.4893 -37138.3219 310.8598 -61599.8112 -36959.1465 309.3503 -238.4939 -210.5584 350541.0363 8.0623 7.7134 LDB: ============= START OF LOAD BALANCING ============== 12846.7 LDB: ============== END OF LOAD BALANCING =============== 12846.7 LDB: =============== DONE WITH MIGRATION ================ 12846.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12847.1 LDB: Largest compute 216 load 0.043432 is 13.2% of average load 0.329695 LDB: Average compute 0.011243 is 3.4% of average load 0.329695 LDB: TIME 12847.1 LOAD: AVG 0.329695 MAX 0.360278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12847.1 LOAD: AVG 0.329695 MAX 0.360278 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12847.1 LOAD: AVG 0.329695 MAX 0.347623 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12847.1 LDB: =============== DONE WITH MIGRATION ================ 12847.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40076500 -53.2772 87.5296 61.9451 87.5296 -129.991 -2.30035 61.9451 -2.30035 -516.48 GPRESSURE: 40076500 -92.0168 81.9829 123.476 77.2136 -136.307 -78.3362 -75.5244 -144.12 -374.065 PRESSAVG: 40076500 59.5411 -43.175 2.41072 -43.175 -70.1445 12.1755 2.41072 12.1755 -27.0464 GPRESSAVG: 40076500 59.6426 -42.6238 4.2495 -41.6279 -69.7265 14.0377 2.38692 12.9835 -28.6681 TIMING: 40076500 CPU: 12848, 0.00934508/step Wall: 12848, 0.00934508/step, 25.76 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40076500 1980.8785 10452.6054 6898.3339 85.9014 -81546.0677 727.0490 0.0000 0.0000 24566.7070 -36834.5925 312.1969 -61401.2995 -36641.2508 310.4356 -233.2496 -200.7962 351240.3295 -12.5499 -12.9174 PRESSURE: 40077000 468.761 -219.711 32.6369 -219.711 -173.555 163.522 32.6369 163.522 588.583 GPRESSURE: 40077000 326.127 -250.146 227.914 -189.801 -121.292 189.385 5.82992 128.436 738.698 PRESSAVG: 40077000 42.0418 -18.447 40.7792 -18.447 -49.0521 -11.8968 40.7792 -11.8968 24.7875 GPRESSAVG: 40077000 41.4222 -19.5814 39.9766 -17.82 -49.0686 -14.2433 39.6128 -10.9195 25.6262 TIMING: 40077000 CPU: 12852.6, 0.00924449/step Wall: 12852.6, 0.00924448/step, 25.4814 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40077000 1922.1864 10484.8026 6918.8131 91.4660 -81449.6441 753.8111 0.0000 0.0000 24516.0635 -36762.5015 311.5533 -61278.5649 -36580.9718 311.1585 294.5966 314.5110 351352.6805 5.9257 5.9933 PRESSURE: 40077500 972.235 -21.3819 -356.3 -21.3819 167.826 37.5931 -356.3 37.5931 54.615 GPRESSURE: 40077500 788.655 -122.173 -149.946 -171.62 305.003 34.6957 -427.363 -54.3915 131.837 PRESSAVG: 40077500 15.628 -50.4475 50.7418 -50.4475 -46.8641 -62.7522 50.7418 -62.7522 -9.3111 GPRESSAVG: 40077500 14.5239 -50.5795 50.7242 -50.0116 -46.0957 -62.7988 51.9897 -61.8836 -9.44248 TIMING: 40077500 CPU: 12857.3, 0.00932507/step Wall: 12857.3, 0.00932507/step, 25.7022 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40077500 1908.8137 10435.4365 6883.2433 84.9515 -81724.6941 851.8669 0.0000 0.0000 24313.4311 -37246.9512 308.9782 -61560.3822 -37072.1860 310.0272 398.2253 408.4982 350312.8532 -13.5157 -13.6714 LDB: ============= START OF LOAD BALANCING ============== 12861.6 LDB: ============== END OF LOAD BALANCING =============== 12861.6 LDB: =============== DONE WITH MIGRATION ================ 12861.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12862 LDB: Largest compute 3083 load 0.041609 is 12.6% of average load 0.329114 LDB: Average compute 0.011212 is 3.4% of average load 0.329114 LDB: TIME 12862 LOAD: AVG 0.329114 MAX 0.364923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12862 LOAD: AVG 0.329114 MAX 0.364923 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12862 LOAD: AVG 0.329114 MAX 0.346727 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12862 LDB: =============== DONE WITH MIGRATION ================ 12862 Info: useSync: 1 useProxySync: 0 PRESSURE: 40078000 -139.485 3.7462 -145.811 3.7462 51.3482 -177.679 -145.811 -177.679 -346.161 GPRESSURE: 40078000 -245.24 -78.2451 -11.8869 222.333 110.863 -207.907 -108.194 -210.576 -310.255 PRESSAVG: 40078000 52.2046 -60.5512 29.1343 -60.5512 -44.8854 24.0761 29.1343 24.0761 4.70516 GPRESSAVG: 40078000 51.7914 -60.0825 31.1948 -60.5936 -42.9659 22.8219 29.8407 25.1633 2.91143 TIMING: 40078000 CPU: 12862, 0.00933264/step Wall: 12862, 0.00933265/step, 25.7218 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40078000 1888.2483 10476.4999 6885.2952 91.6225 -81508.8754 713.0172 0.0000 0.0000 24310.8123 -37143.3800 308.9450 -61454.1923 -36958.9049 309.3770 -144.7661 -148.2106 351560.4562 4.0081 3.9123 PRESSURE: 40078500 173.284 130.619 -125.324 130.619 -171.765 -144.402 -125.324 -144.402 755.276 GPRESSURE: 40078500 131.043 72.1332 -140.35 118.935 -72.5217 -215.824 -96.341 -267.647 842.227 PRESSAVG: 40078500 11.3809 -40.1749 -0.437353 -40.1749 -58.3514 36.8314 -0.437353 36.8314 2.38947 GPRESSAVG: 40078500 12.2114 -40.7578 -0.579192 -40.8158 -57.7256 36.6855 -2.96483 34.7176 3.40241 TIMING: 40078500 CPU: 12866.6, 0.00936301/step Wall: 12866.6, 0.00936301/step, 25.8042 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40078500 1880.6213 10464.3893 6861.4338 87.7319 -81581.3924 755.6511 0.0000 0.0000 24178.0844 -37353.4806 307.2582 -61531.5649 -37172.8988 309.2999 252.2650 300.2496 351060.2158 -14.8603 -14.0373 PRESSURE: 40079000 -65.4391 -311.926 222.127 -311.926 63.0341 -64.1017 222.127 -64.1017 319.782 GPRESSURE: 40079000 89.6199 -206.945 110.568 -63.7459 -18.146 -87.2552 325.508 59.36 265.648 PRESSAVG: 40079000 54.1175 19.2695 11.9998 19.2695 -39.7374 -28.668 11.9998 -28.668 -4.60061 GPRESSAVG: 40079000 54.1125 19.7068 13.0482 19.6675 -41.2337 -28.2208 12.0614 -27.1955 -5.1052 TIMING: 40079000 CPU: 12871.3, 0.00926094/step Wall: 12871.3, 0.00926094/step, 25.5216 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40079000 1889.1681 10347.6542 6878.3743 85.0876 -81726.1231 724.7782 0.0000 0.0000 24615.9202 -37185.1404 312.8223 -61801.0606 -37007.7521 309.0407 105.7924 112.3738 351603.2698 3.2598 2.5912 LDB: ============= START OF LOAD BALANCING ============== 12876.5 LDB: ============== END OF LOAD BALANCING =============== 12876.5 LDB: =============== DONE WITH MIGRATION ================ 12876.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12876.9 LDB: Largest compute 1404 load 0.044493 is 13.5% of average load 0.330073 LDB: Average compute 0.011255 is 3.4% of average load 0.330073 LDB: TIME 12876.9 LOAD: AVG 0.330073 MAX 0.355167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12876.9 LOAD: AVG 0.330073 MAX 0.355167 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12876.9 LOAD: AVG 0.330073 MAX 0.347932 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12876.9 LDB: =============== DONE WITH MIGRATION ================ 12876.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40079500 -416.887 57.1222 162.796 57.1222 -385.715 101.626 162.796 101.626 -389.303 GPRESSURE: 40079500 -364.995 148.164 89.0055 63.3476 -305.792 184.223 320.206 245.435 -494.842 PRESSAVG: 40079500 24.0177 -62.0135 -1.82827 -62.0135 -15.951 -26.7021 -1.82827 -26.7021 1.84756 GPRESSAVG: 40079500 22.8019 -61.7835 -1.60195 -60.3959 -17.78 -25.7499 -1.07259 -28.1204 0.517874 TIMING: 40079500 CPU: 12875.9, 0.00930815/step Wall: 12875.9, 0.00930815/step, 25.6504 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40079500 1927.6810 10454.2164 6883.1426 93.4273 -81547.8078 556.0448 0.0000 0.0000 24235.6432 -37397.6526 307.9897 -61633.2957 -37227.9307 309.6683 -397.3015 -388.5429 351603.5402 3.3048 1.8466 WRITING COORDINATES TO DCD FILE AT STEP 40080000 WRITING COORDINATES TO RESTART FILE AT STEP 40080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40080000 434.377 219.524 -63.773 219.524 -199.293 -176.552 -63.773 -176.552 -126.876 GPRESSURE: 40080000 344.938 162.579 12.3529 310.54 14.9288 -90.9359 4.47405 -99.9459 -201.666 PRESSAVG: 40080000 -21.0682 -5.35863 -50.2134 -5.35863 0.42502 -34.2935 -50.2134 -34.2935 20.8264 GPRESSAVG: 40080000 -20.0864 -4.32604 -49.2151 -4.19462 0.434415 -37.8727 -50.6967 -34.9662 21.5589 TIMING: 40080000 CPU: 12880.6, 0.00930265/step Wall: 12880.6, 0.00930265/step, 25.634 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40080000 1938.7647 10403.2203 6869.6319 96.1707 -81669.4112 756.1980 0.0000 0.0000 24579.4436 -37025.9819 312.3588 -61605.4256 -36849.4935 309.3470 36.0692 52.7335 349899.0536 0.0611 0.6356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40080000 PRESSURE: 40080500 -141.848 293.73 22.6925 293.73 -111.013 -233.953 22.6925 -233.953 164.794 GPRESSURE: 40080500 -181.283 360.008 -41.1919 175.362 24.6822 -278.345 -47.2286 -241.593 174.118 PRESSAVG: 40080500 -34.1789 -36.6825 22.7534 -36.6825 3.48013 20.9083 22.7534 20.9083 -8.59594 GPRESSAVG: 40080500 -33.4778 -38.0628 22.7022 -36.3098 2.97289 22.9371 25.597 22.5686 -8.00929 TIMING: 40080500 CPU: 12885.2, 0.00926158/step Wall: 12885.2, 0.00926158/step, 25.5195 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40080500 1921.3717 10511.2794 6886.6397 89.1988 -81584.9148 881.7499 0.0000 0.0000 24283.5812 -37011.0941 308.5989 -61294.6753 -36822.7447 309.7845 -29.3553 5.8391 351011.7527 -13.0982 -12.8381 LDB: ============= START OF LOAD BALANCING ============== 12891.4 LDB: ============== END OF LOAD BALANCING =============== 12891.4 LDB: =============== DONE WITH MIGRATION ================ 12891.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12891.8 LDB: Largest compute 1184 load 0.042303 is 12.8% of average load 0.329212 LDB: Average compute 0.011292 is 3.4% of average load 0.329212 LDB: TIME 12891.8 LOAD: AVG 0.329212 MAX 0.356838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12891.8 LOAD: AVG 0.329212 MAX 0.356838 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12891.8 LOAD: AVG 0.329212 MAX 0.34703 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12891.8 LDB: =============== DONE WITH MIGRATION ================ 12891.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40081000 -415.053 161.367 -4.84965 161.367 123.038 -89.3155 -4.84965 -89.3155 -5.79744 GPRESSURE: 40081000 -225.829 223.952 -26.7614 26.449 45.803 5.3231 -51.945 -18.8731 6.85686 PRESSAVG: 40081000 -20.26 7.23701 -4.97891 7.23701 11.4617 63.9129 -4.97891 63.9129 -19.0777 GPRESSAVG: 40081000 -18.3867 6.62632 -3.8074 6.37328 13.141 64.5865 -4.32745 64.57 -20.2437 TIMING: 40081000 CPU: 12889.9, 0.00935378/step Wall: 12889.9, 0.00935378/step, 25.7723 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40081000 1875.9383 10456.0406 6930.6916 83.6248 -81363.5273 443.0971 0.0000 0.0000 24293.1414 -37280.9935 308.7204 -61574.1349 -37106.0063 309.6521 -99.2710 -57.7230 348955.1790 -9.2920 -8.4965 PRESSURE: 40081500 218.937 46.733 -5.20446 46.733 -68.4534 -161.523 -5.20446 -161.523 -218.945 GPRESSURE: 40081500 130.471 -30.163 -174.623 339.816 -92.0458 -33.5621 -151.944 -343.777 -103.707 PRESSAVG: 40081500 34.4197 38.2909 12.7515 38.2909 -51.7246 -1.21251 12.7515 -1.21251 -36.3089 GPRESSAVG: 40081500 32.0711 37.3289 12.0295 39.0885 -52.3625 -0.797635 12.6598 -0.390526 -36.1857 TIMING: 40081500 CPU: 12894.5, 0.00928353/step Wall: 12894.5, 0.00928353/step, 25.5774 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40081500 1890.7689 10516.7723 6888.5224 85.3042 -81587.1860 733.1580 0.0000 0.0000 24444.7278 -37027.9324 310.6468 -61472.6601 -36852.6492 309.3378 -22.8205 -21.7606 349726.6091 -17.8713 -18.8257 PRESSURE: 40082000 -122.831 162.319 210.068 162.319 -356.23 -276.906 210.068 -276.906 -438.374 GPRESSURE: 40082000 -102.868 -22.1375 187.268 78.7102 -418.153 -352.478 75.823 -304.63 -364.507 PRESSAVG: 40082000 -20.9475 16.0843 -32.4903 16.0843 11.0605 -51.5597 -32.4903 -51.5597 10.1276 GPRESSAVG: 40082000 -20.3281 18.3495 -31.8928 14.4034 11.808 -52.1129 -31.4387 -51.8027 11.0412 TIMING: 40082000 CPU: 12899.2, 0.00927372/step Wall: 12899.2, 0.00927372/step, 25.5491 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40082000 1888.8821 10386.6572 6923.4284 92.9418 -81131.7850 393.2683 0.0000 0.0000 24577.0831 -36869.5241 312.3288 -61446.6072 -36693.1207 311.1459 -305.8118 -295.1761 350944.3891 0.0802 0.8404 PRESSURE: 40082500 -9.41157 36.5674 56.9888 36.5674 403.065 103.747 56.9888 103.747 271.115 GPRESSURE: 40082500 201.503 74.2512 -19.7396 142.44 174.003 90.1701 87.5513 66.2244 332.976 PRESSAVG: 40082500 43.8785 68.536 -24.7157 68.536 12.6676 3.81211 -24.7157 3.81211 6.0591 GPRESSAVG: 40082500 43.4243 68.5961 -25.32 68.0974 12.4948 3.80128 -25.8917 2.46859 6.94155 TIMING: 40082500 CPU: 12903.8, 0.00925349/step Wall: 12903.8, 0.00925349/step, 25.4921 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40082500 1841.4807 10474.7600 6908.2846 92.5984 -81323.9693 552.7546 0.0000 0.0000 24287.4547 -37166.6364 308.6481 -61454.0911 -36991.1616 310.0348 221.5897 236.1606 349716.8061 20.8684 20.9536 LDB: ============= START OF LOAD BALANCING ============== 12906.3 LDB: ============== END OF LOAD BALANCING =============== 12906.3 LDB: =============== DONE WITH MIGRATION ================ 12906.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12906.6 LDB: Largest compute 1536 load 0.043219 is 13.1% of average load 0.329674 LDB: Average compute 0.011256 is 3.4% of average load 0.329674 LDB: TIME 12906.6 LOAD: AVG 0.329674 MAX 0.354566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12906.6 LOAD: AVG 0.329674 MAX 0.354566 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12906.6 LOAD: AVG 0.329674 MAX 0.346944 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12906.6 LDB: =============== DONE WITH MIGRATION ================ 12906.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40083000 46.0202 -28.2153 -192.309 -28.2153 79.1977 424.143 -192.309 424.143 385.075 GPRESSURE: 40083000 -57.7811 -44.5054 -246.819 -103.069 253.714 445.622 -192.564 609.513 423.604 PRESSAVG: 40083000 -20.5409 -19.2263 -7.15102 -19.2263 9.93966 -32.0371 -7.15102 -32.0371 0.21901 GPRESSAVG: 40083000 -21.3053 -19.407 -6.53831 -18.5523 9.11194 -32.8221 -8.1471 -30.2059 1.64102 TIMING: 40083000 CPU: 12908.5, 0.00937522/step Wall: 12908.5, 0.00937522/step, 25.8261 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40083000 1887.1445 10452.2170 6887.9315 79.3495 -81366.8761 727.7900 0.0000 0.0000 24265.5575 -37066.8861 308.3699 -61332.4435 -36894.8523 309.8143 170.0975 206.5124 350383.9468 -3.4607 -3.5175 PRESSURE: 40083500 -1045.77 351.303 367.407 351.303 -185.359 207.395 367.407 207.395 -221.834 GPRESSURE: 40083500 -910.816 469.331 365.511 243.165 -252.135 143.254 227.785 271.398 -174.774 PRESSAVG: 40083500 -74.4317 -8.9979 39.0374 -8.9979 87.8387 15.17 39.0374 15.17 -15.3305 GPRESSAVG: 40083500 -74.5356 -8.61196 38.85 -9.28027 87.0771 17.0012 38.0561 15.4721 -16.2457 TIMING: 40083500 CPU: 12913.1, 0.00929639/step Wall: 12913.1, 0.00929639/step, 25.6077 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40083500 1865.9129 10320.4420 6859.5449 97.0985 -81341.6753 646.6908 0.0000 0.0000 24356.0026 -37195.9837 309.5192 -61551.9862 -37023.8255 310.2805 -484.3227 -445.9085 349305.9369 -0.6411 -1.2347 PRESSURE: 40084000 104.901 -57.6175 147.398 -57.6175 135.706 -452.195 147.398 -452.195 -7.78222 GPRESSURE: 40084000 192.245 -157.638 -106.661 70.4353 153.9 -606.618 269.127 -228.922 -39.3325 PRESSAVG: 40084000 -7.30365 -4.21078 65.2402 -4.21078 1.20856 0.242589 65.2402 0.242589 3.15695 GPRESSAVG: 40084000 -7.6564 -3.62445 64.8594 -3.61239 2.63559 -1.57374 65.1457 0.463109 2.65406 TIMING: 40084000 CPU: 12917.8, 0.00934375/step Wall: 12917.8, 0.00934375/step, 25.7369 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40084000 1905.8976 10450.2168 6861.1321 88.0134 -81407.9747 578.2136 0.0000 0.0000 24178.5834 -37345.9178 307.2646 -61524.5012 -37169.8493 309.2726 77.6084 102.2709 350070.3357 -0.9794 -0.7889 LDB: ============= START OF LOAD BALANCING ============== 12921.2 LDB: ============== END OF LOAD BALANCING =============== 12921.2 LDB: =============== DONE WITH MIGRATION ================ 12921.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12921.6 LDB: Largest compute 898 load 0.041481 is 12.6% of average load 0.329666 LDB: Average compute 0.011272 is 3.4% of average load 0.329666 LDB: TIME 12921.6 LOAD: AVG 0.329666 MAX 0.356439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12921.6 LOAD: AVG 0.329666 MAX 0.356439 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12921.6 LOAD: AVG 0.329666 MAX 0.347456 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12921.6 LDB: =============== DONE WITH MIGRATION ================ 12921.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40084500 462.291 -136.381 -63.9674 -136.381 -231.303 -91.643 -63.9674 -91.643 -317.389 GPRESSURE: 40084500 117.716 10.556 15.2762 -262.295 -174.825 -90.4764 81.0438 -259.109 -78.609 PRESSAVG: 40084500 -29.0012 -14.54 -11.9905 -14.54 46.4556 -31.8837 -11.9905 -31.8837 3.05817 GPRESSAVG: 40084500 -28.1386 -13.5771 -11.0515 -16.3253 47.3588 -30.4675 -9.69801 -31.4212 3.15587 TIMING: 40084500 CPU: 12922.5, 0.00933279/step Wall: 12922.5, 0.00933279/step, 25.7053 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40084500 1948.0692 10568.1019 6873.2782 88.4864 -81733.2864 707.4231 0.0000 0.0000 24544.3796 -37003.5479 311.9132 -61547.9276 -36821.6246 310.4105 -28.8003 -45.2393 348817.0611 6.8375 7.4587 WRITING COORDINATES TO DCD FILE AT STEP 40085000 WRITING COORDINATES TO RESTART FILE AT STEP 40085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40085000 -216.354 -193.352 86.8417 -193.352 -360.21 -113.126 86.8417 -113.126 -177.914 GPRESSURE: 40085000 -261.999 -455.291 13.7661 -19.8277 -290.309 -187.205 81.8498 -54.921 -151.622 PRESSAVG: 40085000 -6.45604 -3.61363 -16.9016 -3.61363 27.2599 15.9469 -16.9016 15.9469 -2.36966 GPRESSAVG: 40085000 -7.04574 -3.67571 -16.5212 -5.26858 27.7651 16.4724 -19.5233 15.2203 -2.78956 TIMING: 40085000 CPU: 12927.1, 0.00933458/step Wall: 12927.1, 0.00933458/step, 25.709 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40085000 1901.3414 10498.7686 6827.2608 82.3121 -81230.3289 497.1109 0.0000 0.0000 24569.8149 -36853.7201 312.2364 -61423.5350 -36683.1077 311.1400 -251.4925 -234.6437 350063.4213 6.1447 5.9766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40085000 PRESSURE: 40085500 -745.033 -216.789 -82.4202 -216.789 -568.003 63.8407 -82.4202 63.8407 -459.232 GPRESSURE: 40085500 -863.899 -203.154 -74.8585 -156.344 -487.933 88.6822 -88.1037 340.703 -282.962 PRESSAVG: 40085500 -66.5557 5.66701 6.1285 5.66701 74.771 -45.9497 6.1285 -45.9497 -22.263 GPRESSAVG: 40085500 -66.1802 8.71367 3.84973 6.14102 74.1372 -45.6536 7.54452 -46.0793 -23.3186 TIMING: 40085500 CPU: 12931.8, 0.00931843/step Wall: 12931.8, 0.00931843/step, 25.6632 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40085500 1915.0404 10425.8396 6883.2204 91.9285 -81231.5802 522.3485 0.0000 0.0000 24368.0117 -37025.1910 309.6719 -61393.2027 -36840.2972 311.5453 -590.7563 -544.9313 350193.1545 -4.6826 -5.1205 LDB: ============= START OF LOAD BALANCING ============== 12936.1 LDB: ============== END OF LOAD BALANCING =============== 12936.1 LDB: =============== DONE WITH MIGRATION ================ 12936.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12936.5 LDB: Largest compute 920 load 0.042644 is 12.9% of average load 0.329857 LDB: Average compute 0.011241 is 3.4% of average load 0.329857 LDB: TIME 12936.5 LOAD: AVG 0.329857 MAX 0.358049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12936.5 LOAD: AVG 0.329857 MAX 0.358049 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12936.5 LOAD: AVG 0.329857 MAX 0.347469 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12936.5 LDB: =============== DONE WITH MIGRATION ================ 12936.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40086000 -135.236 95.5103 244.378 95.5103 627.667 -125.898 244.378 -125.898 340.836 GPRESSURE: 40086000 66.0607 262.411 172.703 -166.186 431.806 -65.0465 225.93 -110.486 425.799 PRESSAVG: 40086000 -0.680196 -59.7259 8.44199 -59.7259 47.9721 34.1988 8.44199 34.1988 -45.617 GPRESSAVG: 40086000 -0.681178 -61.5345 10.0936 -58.9903 47.7078 34.5888 9.24524 34.9513 -46.6376 TIMING: 40086000 CPU: 12936.4, 0.00927383/step Wall: 12936.4, 0.00927383/step, 25.5391 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40086000 1890.4428 10517.3522 6896.2168 87.6790 -81404.5144 635.8247 0.0000 0.0000 24278.9433 -37098.0555 308.5400 -61376.9988 -36919.8718 310.6093 277.7559 307.8885 350498.1886 0.5583 0.1297 PRESSURE: 40086500 167.394 -28.0774 86.1215 -28.0774 -132.348 253.628 86.1215 253.628 10.7178 GPRESSURE: 40086500 168.409 -73.8454 -18.1513 -64.0408 -82.9434 332.133 306.181 195.182 122.811 PRESSAVG: 40086500 -8.7951 -53.7739 16.3594 -53.7739 49.6201 -33.5732 16.3594 -33.5732 13.6696 GPRESSAVG: 40086500 -7.20465 -51.0449 16.2903 -53.7203 48.615 -35.0172 18.4015 -32.7225 13.1853 TIMING: 40086500 CPU: 12941, 0.00923421/step Wall: 12941, 0.00923421/step, 25.4287 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40086500 1896.5130 10456.6483 6955.3947 99.8090 -81518.6579 797.1235 0.0000 0.0000 24403.0872 -36910.0821 310.1176 -61313.1693 -36731.0640 310.0959 15.2548 69.4255 350567.0546 18.1649 18.1986 PRESSURE: 40087000 70.2284 -20.3138 46.3823 -20.3138 -562.242 64.4618 46.3823 64.4618 652.456 GPRESSURE: 40087000 72.5041 5.98402 -44.9751 -39.9437 -455.78 110.737 133.388 22.0207 594.962 PRESSAVG: 40087000 14.8691 -26.1045 -17.2755 -26.1045 -31.3925 -34.6671 -17.2755 -34.6671 -10.6525 GPRESSAVG: 40087000 14.9652 -27.0762 -17.1747 -27.8604 -31.4492 -34.9207 -17.6851 -34.1495 -8.61483 TIMING: 40087000 CPU: 12945.7, 0.00931761/step Wall: 12945.7, 0.00931761/step, 25.6571 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40087000 1960.2162 10394.2603 6851.0131 86.1981 -81343.7438 711.2613 0.0000 0.0000 24402.3054 -36938.4896 310.1077 -61340.7949 -36748.5386 310.7379 53.4808 70.5620 351464.6674 -9.0586 -8.3663 LDB: ============= START OF LOAD BALANCING ============== 12951 LDB: ============== END OF LOAD BALANCING =============== 12951 LDB: =============== DONE WITH MIGRATION ================ 12951 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12951.3 LDB: Largest compute 1536 load 0.043670 is 13.2% of average load 0.329622 LDB: Average compute 0.011228 is 3.4% of average load 0.329622 LDB: TIME 12951.3 LOAD: AVG 0.329622 MAX 0.3545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12951.4 LOAD: AVG 0.329622 MAX 0.3545 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12951.4 LOAD: AVG 0.329622 MAX 0.347284 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12951.4 LDB: =============== DONE WITH MIGRATION ================ 12951.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40087500 350.579 216.976 68.0787 216.976 698.795 -45.8015 68.0787 -45.8015 45.8922 GPRESSURE: 40087500 507.052 209.16 97.7426 212.135 518.044 -4.41664 137.061 -42.7852 86.5358 PRESSAVG: 40087500 28.4606 -53.8693 -46.7277 -53.8693 -85.9599 -43.6038 -46.7277 -43.6038 -10.6507 GPRESSAVG: 40087500 29.463 -54.5765 -46.7385 -51.3161 -87.0666 -43.7527 -46.2743 -42.7837 -10.1231 TIMING: 40087500 CPU: 12950.4, 0.00934637/step Wall: 12950.4, 0.00934637/step, 25.735 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40087500 1886.2104 10472.3326 6908.0899 98.6363 -81739.8269 725.8856 0.0000 0.0000 24555.1516 -37093.5205 312.0501 -61648.6721 -36910.3628 311.5467 365.0888 370.5440 349425.0758 -22.7166 -22.5756 PRESSURE: 40088000 208.965 73.9214 -133.535 73.9214 -551.644 255.575 -133.535 255.575 359.955 GPRESSURE: 40088000 24.5141 83.3563 -177.2 186.936 -344.205 206.83 -67.8944 224.127 421.867 PRESSAVG: 40088000 -6.47375 -59.2511 -15.9874 -59.2511 -8.61259 -29.8894 -15.9874 -29.8894 -13.7466 GPRESSAVG: 40088000 -6.89024 -59.7684 -17.7985 -58.5119 -8.4976 -28.4057 -14.918 -28.426 -12.9226 TIMING: 40088000 CPU: 12955, 0.00931653/step Wall: 12955, 0.00931653/step, 25.6515 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40088000 1872.9914 10363.6862 6874.9604 101.8423 -81592.3995 741.8019 0.0000 0.0000 24340.0787 -37297.0386 309.3169 -61637.1173 -37118.4540 309.9305 5.7584 34.0586 350861.7086 -9.6110 -9.4368 PRESSURE: 40088500 -240.31 229.991 -162.152 229.991 -458.297 -33.0558 -162.152 -33.0558 446.296 GPRESSURE: 40088500 -160.482 -123.16 -36.5296 197.291 -439.883 -88.5323 -356.491 -132.521 415.744 PRESSAVG: 40088500 -56.5296 -25.3726 -67.8774 -25.3726 -10.7912 45.4585 -67.8774 45.4585 -1.34747 GPRESSAVG: 40088500 -55.643 -24.115 -68.3631 -25.048 -10.0848 45.6202 -68.3324 45.3105 -0.396011 TIMING: 40088500 CPU: 12959.7, 0.00931258/step Wall: 12959.7, 0.00931258/step, 25.6393 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40088500 1853.8598 10378.4411 6841.3259 86.5068 -81476.9067 533.1234 0.0000 0.0000 24498.5668 -37285.0829 311.3310 -61783.6496 -37113.7014 309.9336 -84.1038 -61.5404 350436.8635 -22.8894 -22.0413 LDB: ============= START OF LOAD BALANCING ============== 12965.9 LDB: ============== END OF LOAD BALANCING =============== 12965.9 LDB: =============== DONE WITH MIGRATION ================ 12965.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12966.3 LDB: Largest compute 1536 load 0.044392 is 13.4% of average load 0.330398 LDB: Average compute 0.011254 is 3.4% of average load 0.330398 LDB: TIME 12966.3 LOAD: AVG 0.330398 MAX 0.36041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12966.3 LOAD: AVG 0.330398 MAX 0.36041 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12966.3 LOAD: AVG 0.330398 MAX 0.347935 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12966.3 LDB: =============== DONE WITH MIGRATION ================ 12966.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40089000 215.031 227.648 -141.963 227.648 252.5 223.342 -141.963 223.342 48.9073 GPRESSURE: 40089000 154.886 220.696 -227.728 136.374 276.711 357.71 -29.8153 174.761 145.396 PRESSAVG: 40089000 -9.2492 -56.2073 4.31852 -56.2073 9.32025 49.7404 4.31852 49.7404 14.1864 GPRESSAVG: 40089000 -9.98859 -55.3328 4.43417 -56.6337 10.4665 49.5113 2.44614 49.33 15.0796 TIMING: 40089000 CPU: 12964.4, 0.00937391/step Wall: 12964.4, 0.00937391/step, 25.8069 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40089000 1921.3238 10311.9557 6872.0009 104.1503 -81692.2226 684.1429 0.0000 0.0000 24476.1867 -37322.4623 311.0466 -61798.6490 -37145.8123 309.8283 172.1462 192.3311 349570.2042 4.7525 5.1858 PRESSURE: 40089500 -276.766 63.6366 -26.4738 63.6366 72.7225 19.7818 -26.4738 19.7818 361.515 GPRESSURE: 40089500 -198.602 23.4997 -23.4368 128.238 33.8167 113.268 -112.506 3.33046 391.967 PRESSAVG: 40089500 -57.6338 -30.4828 -53.3712 -30.4828 5.53974 22.4864 -53.3712 22.4864 0.832786 GPRESSAVG: 40089500 -57.7902 -32.7805 -53.2514 -29.7673 4.55028 24.0437 -50.2683 20.8321 2.29231 TIMING: 40089500 CPU: 12969, 0.0093276/step Wall: 12969, 0.0093276/step, 25.6781 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40089500 1935.4117 10536.5092 6859.8631 94.2524 -81642.9461 664.1236 0.0000 0.0000 24366.4416 -37186.3446 309.6519 -61552.7862 -37013.0781 309.4039 52.4904 75.7273 350939.0116 -17.0871 -16.9825 WRITING COORDINATES TO DCD FILE AT STEP 40090000 WRITING COORDINATES TO RESTART FILE AT STEP 40090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40090000 -593.372 119.645 117.046 119.645 -465.702 -358.741 117.046 -358.741 -300.219 GPRESSURE: 40090000 -571.836 101.066 145.593 86.5328 -462.462 -28.8351 49.4565 -356.485 -278.984 PRESSAVG: 40090000 -16.8176 -39.3722 -32.3331 -39.3722 12.635 19.1935 -32.3331 19.1935 -16.5226 GPRESSAVG: 40090000 -15.9896 -40.2817 -33.0922 -40.6029 12.0878 18.3608 -32.3518 20.6507 -17.3348 TIMING: 40090000 CPU: 12973.7, 0.00939819/step Wall: 12973.7, 0.00939819/step, 25.8711 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40090000 1913.3497 10534.8359 6876.8664 84.7033 -81050.7855 217.5005 0.0000 0.0000 24551.3485 -36872.1813 312.0017 -61423.5298 -36699.5107 311.0082 -453.0973 -437.7605 350990.0493 -6.9017 -7.0789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40090000 PRESSURE: 40090500 -18.0094 -178.504 -88.7536 -178.504 -99.5882 80.0167 -88.7536 80.0167 -101.235 GPRESSURE: 40090500 7.56635 -43.8187 76.4619 -121.115 -152.888 95.5446 -251.744 97.0572 -44.7309 PRESSAVG: 40090500 -10.8884 -41.0547 17.7653 -41.0547 6.49764 5.07912 17.7653 5.07912 9.48309 GPRESSAVG: 40090500 -10.7687 -38.936 17.989 -40.3932 6.15545 3.61231 17.286 6.30853 8.60119 TIMING: 40090500 CPU: 12978.4, 0.00936303/step Wall: 12978.4, 0.00936303/step, 25.773 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40090500 1894.3134 10544.5063 6898.3269 94.4280 -81427.7234 498.4553 0.0000 0.0000 24582.1903 -36915.5032 312.3937 -61497.6935 -36737.7551 311.0376 -72.9443 -63.3508 349064.4933 1.6975 1.3293 LDB: ============= START OF LOAD BALANCING ============== 12980.9 LDB: ============== END OF LOAD BALANCING =============== 12980.9 LDB: =============== DONE WITH MIGRATION ================ 12980.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12981.3 LDB: Largest compute 1884 load 0.041578 is 12.6% of average load 0.330291 LDB: Average compute 0.011270 is 3.4% of average load 0.330291 LDB: TIME 12981.3 LOAD: AVG 0.330291 MAX 0.361533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12981.3 LOAD: AVG 0.330291 MAX 0.361533 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12981.3 LOAD: AVG 0.330291 MAX 0.348033 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12981.3 LDB: =============== DONE WITH MIGRATION ================ 12981.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40091000 -122.505 -16.8344 -58.852 -16.8344 -166.743 -38.9209 -58.852 -38.9209 28.9457 GPRESSURE: 40091000 -73.4672 63.655 -59.3642 -86.0153 -133.842 -32.6884 -133.527 17.4586 -45.6829 PRESSAVG: 40091000 10.7692 -47.556 -6.383 -47.556 13.1967 -9.88308 -6.383 -9.88308 12.7519 GPRESSAVG: 40091000 8.59743 -49.0654 -5.2718 -46.2242 13.0698 -12.0264 -7.79631 -11.3407 12.268 TIMING: 40091000 CPU: 12983.1, 0.00939726/step Wall: 12983.1, 0.00939726/step, 25.866 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40091000 1915.5360 10340.8486 6876.3739 80.8513 -81332.4260 455.2580 0.0000 0.0000 24435.3496 -37228.2086 310.5276 -61663.5582 -37050.0348 311.2778 -86.7675 -84.3306 349535.3530 12.2393 11.3118 PRESSURE: 40091500 -103.298 -334.897 -40.5045 -334.897 133.223 57.1071 -40.5045 57.1071 -25.8915 GPRESSURE: 40091500 -10.5319 -185.207 -60.0747 -315.733 -6.89167 158.872 0.543609 30.3815 59.1763 PRESSAVG: 40091500 10.6698 21.4744 -30.2156 21.4744 27.1378 -19.6493 -30.2156 -19.6493 21.1096 GPRESSAVG: 40091500 11.0353 23.5294 -30.834 21.3386 27.0004 -19.7133 -27.6028 -21.8387 19.1982 TIMING: 40091500 CPU: 12987.8, 0.00934262/step Wall: 12987.8, 0.00934262/step, 25.7143 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40091500 1915.1844 10424.4381 6841.8049 85.3279 -81725.0075 872.1724 0.0000 0.0000 24306.9152 -37279.1646 308.8954 -61586.0798 -37108.3492 310.0640 1.3446 13.9176 350582.6547 19.6391 19.0780 PRESSURE: 40092000 331.205 163.833 105.552 163.833 580.903 -224.604 105.552 -224.604 25.1794 GPRESSURE: 40092000 190.64 27.7436 92.8944 234.761 771.851 -159.951 120.917 -186.152 -1.03351 PRESSAVG: 40092000 21.9476 27.4494 -29.9712 27.4494 39.7042 3.19217 -29.9712 3.19217 30.7563 GPRESSAVG: 40092000 23.3805 27.4111 -29.9401 27.2089 41.6896 3.27351 -28.7043 2.59277 28.7747 TIMING: 40092000 CPU: 12992.4, 0.00928646/step Wall: 12992.4, 0.00928646/step, 25.5584 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40092000 1929.4497 10491.8139 6871.2949 93.9969 -81824.3378 788.5785 0.0000 0.0000 24504.0100 -37145.1938 311.4001 -61649.2038 -36957.6794 310.6940 312.4293 320.4860 348983.1231 30.8027 31.2816 LDB: ============= START OF LOAD BALANCING ============== 12995.8 LDB: ============== END OF LOAD BALANCING =============== 12995.8 LDB: =============== DONE WITH MIGRATION ================ 12995.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12996.2 LDB: Largest compute 3020 load 0.041553 is 12.6% of average load 0.329016 LDB: Average compute 0.011261 is 3.4% of average load 0.329016 LDB: TIME 12996.2 LOAD: AVG 0.329016 MAX 0.352455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 12996.2 LOAD: AVG 0.329016 MAX 0.352455 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 12996.2 LOAD: AVG 0.329016 MAX 0.346695 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 12996.2 LDB: =============== DONE WITH MIGRATION ================ 12996.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40092500 -258.701 80.7212 83.6701 80.7212 -166.69 -134.02 83.6701 -134.02 387.898 GPRESSURE: 40092500 -178.474 68.2993 99.7218 114.138 -167.699 -238.438 -58.269 -266.354 399.209 PRESSAVG: 40092500 -53.6408 83.5229 45.9352 83.5229 23.3883 10.8862 45.9352 10.8862 0.616835 GPRESSAVG: 40092500 -52.9828 83.4065 43.2934 85.9426 23.0001 11.2459 47.6678 12.4501 -0.920139 TIMING: 40092500 CPU: 12997.1, 0.0093231/step Wall: 12997.1, 0.0093231/step, 25.658 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40092500 1933.7893 10446.1266 6908.6997 83.3339 -81302.3306 458.3487 0.0000 0.0000 24329.9868 -37142.0455 309.1886 -61472.0323 -36953.4329 310.6635 -12.4978 17.6790 350062.0497 -9.8786 -10.3009 PRESSURE: 40093000 206.158 181.888 37.8861 181.888 357.411 20.0579 37.8861 20.0579 315.21 GPRESSURE: 40093000 98.0252 197.116 -80.0709 163.875 399.408 127.351 103.125 -215.301 447.958 PRESSAVG: 40093000 59.1129 12.2376 -14.6656 12.2376 -78.5108 -45.4887 -14.6656 -45.4887 -6.07703 GPRESSAVG: 40093000 59.0126 13.8617 -12.8394 11.0853 -79.1589 -46.2429 -15.3057 -47.2621 -4.15232 TIMING: 40093000 CPU: 13001.8, 0.00941719/step Wall: 13001.8, 0.00941719/step, 25.9156 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40093000 1935.0497 10421.2262 6850.5454 93.8014 -81506.4347 654.7938 0.0000 0.0000 24272.8675 -37278.1507 308.4628 -61551.0182 -37109.1634 309.2757 292.9266 315.1303 349922.0154 -8.4917 -8.0996 PRESSURE: 40093500 155.234 137.78 98 137.78 149.156 -30.0327 98 -30.0327 272.31 GPRESSURE: 40093500 29.6412 -82.4411 119.459 69.5773 302.515 16.5702 -107.551 -12.2723 312.378 PRESSAVG: 40093500 5.9436 -30.7032 26.6876 -30.7032 29.5496 34.491 26.6876 34.491 17.7004 GPRESSAVG: 40093500 4.61385 -28.5678 24.0509 -29.5292 30.4021 32.4535 26.3411 33.6775 15.0263 TIMING: 40093500 CPU: 13006.5, 0.00933032/step Wall: 13006.5, 0.00933032/step, 25.6752 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40093500 1912.5242 10452.1571 6910.4768 86.9250 -81398.7702 686.1767 0.0000 0.0000 24235.6149 -37114.8955 307.9893 -61350.5105 -36936.5515 309.4100 192.2333 214.8445 349288.6698 17.7312 16.6808 LDB: ============= START OF LOAD BALANCING ============== 13010.8 LDB: ============== END OF LOAD BALANCING =============== 13010.8 LDB: =============== DONE WITH MIGRATION ================ 13010.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13011.2 LDB: Largest compute 3083 load 0.043878 is 13.3% of average load 0.330168 LDB: Average compute 0.011301 is 3.4% of average load 0.330168 LDB: TIME 13011.2 LOAD: AVG 0.330168 MAX 0.361743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13011.2 LOAD: AVG 0.330168 MAX 0.361743 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13011.2 LOAD: AVG 0.330168 MAX 0.347863 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13011.2 LDB: =============== DONE WITH MIGRATION ================ 13011.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40094000 -101.229 -197.578 -448.833 -197.578 -727.379 -484.296 -448.833 -484.296 -77.465 GPRESSURE: 40094000 -10.0208 -94.3693 -440.437 -266.315 -543.486 -531.214 -517.405 -301.609 -267.176 PRESSAVG: 40094000 -34.3668 5.91122 5.38529 5.91122 11.8935 -27.8114 5.38529 -27.8114 22.6102 GPRESSAVG: 40094000 -34.0151 5.30911 6.46292 5.02774 12.3355 -26.8346 3.7994 -28.0516 22.8123 TIMING: 40094000 CPU: 13011.1, 0.00933611/step Wall: 13011.1, 0.00933611/step, 25.6899 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40094000 1881.1925 10408.4318 6939.5298 95.6518 -81078.6403 442.1180 0.0000 0.0000 24407.6099 -36904.1065 310.1751 -61311.7164 -36712.6509 311.3136 -302.0245 -273.5608 349198.5381 0.0456 0.3776 PRESSURE: 40094500 -452.503 44.4321 -74.7042 44.4321 -71.4876 25.2627 -74.7042 25.2627 -288.467 GPRESSURE: 40094500 -365.231 84.5657 -210.31 121.779 -31.9488 -25.3867 -17.2078 -103.131 -354.909 PRESSAVG: 40094500 -24.1714 57.8663 -0.0439496 57.8663 35.0322 13.4542 -0.0439496 13.4542 -4.04464 GPRESSAVG: 40094500 -22.2195 59.1928 1.4194 59.3246 34.2348 13.7513 0.212762 12.1331 -1.07272 TIMING: 40094500 CPU: 13015.8, 0.00929532/step Wall: 13015.8, 0.00929532/step, 25.5763 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40094500 1906.5273 10364.8510 6876.2226 88.4756 -81332.2947 357.8856 0.0000 0.0000 24425.9126 -37312.4200 310.4077 -61738.3325 -37136.6212 309.7704 -270.8189 -250.6960 349333.9709 2.2721 3.6475 WRITING COORDINATES TO DCD FILE AT STEP 40095000 WRITING COORDINATES TO RESTART FILE AT STEP 40095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40095000 486.871 16.4982 307.411 16.4982 -147.737 -36.4211 307.411 -36.4211 20.8803 GPRESSURE: 40095000 603.636 202.57 155.417 94.0267 -163.686 -27.4611 410.653 -83.4848 40.7804 PRESSAVG: 40095000 27.2771 26.7089 22.9437 26.7089 14.5149 14.5397 22.9437 14.5397 18.6434 GPRESSAVG: 40095000 27.4198 26.7171 23.9347 26.3712 15.0126 14.1553 22.6801 15.7857 18.7123 TIMING: 40095000 CPU: 13020.5, 0.00939132/step Wall: 13020.5, 0.00939132/step, 25.8392 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40095000 1947.8445 10396.0161 6895.6905 93.2898 -81464.9214 563.6314 0.0000 0.0000 24298.2173 -37270.2319 308.7849 -61568.4491 -37091.0464 309.1588 120.0046 160.2433 349344.4994 20.1451 20.3816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40095000 LDB: ============= START OF LOAD BALANCING ============== 13025.8 LDB: ============== END OF LOAD BALANCING =============== 13025.8 LDB: =============== DONE WITH MIGRATION ================ 13025.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13026.1 LDB: Largest compute 1184 load 0.043029 is 13.0% of average load 0.331591 LDB: Average compute 0.011305 is 3.4% of average load 0.331591 LDB: TIME 13026.1 LOAD: AVG 0.331591 MAX 0.366457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13026.1 LOAD: AVG 0.331591 MAX 0.366457 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13026.1 LOAD: AVG 0.331591 MAX 0.349578 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13026.1 LDB: =============== DONE WITH MIGRATION ================ 13026.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40095500 82.4596 -350.474 112.683 -350.474 35.6959 -197.179 112.683 -197.179 856.235 GPRESSURE: 40095500 58.4929 -357.374 154.463 -395.873 144.69 -285.34 124.87 -52.7917 792.534 PRESSAVG: 40095500 88.4812 -19.9362 -31.2088 -19.9362 -6.36562 59.3001 -31.2088 59.3001 -33.4774 GPRESSAVG: 40095500 88.4481 -19.9901 -31.8136 -20.8496 -7.32466 60.4752 -30.9146 60.963 -33.6817 TIMING: 40095500 CPU: 13025.2, 0.00937808/step Wall: 13025.2, 0.00937808/step, 25.8014 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40095500 1900.4866 10466.8543 6861.3644 92.7245 -81703.6198 607.5360 0.0000 0.0000 24568.5722 -37206.0817 312.2206 -61774.6539 -37030.1321 310.3706 324.7968 331.9056 348801.7115 16.2127 15.8139 PRESSURE: 40096000 824.393 144.758 108.465 144.758 390.478 -371.548 108.465 -371.548 953.914 GPRESSURE: 40096000 755.919 11.7833 128.147 155.131 447.018 -296.496 76.6693 -339.472 980.962 PRESSAVG: 40096000 -41.1577 12.9141 -24.3077 12.9141 23.8751 5.0904 -24.3077 5.0904 -45.9127 GPRESSAVG: 40096000 -42.5809 12.4994 -25.6129 12.7355 21.9494 4.84597 -24.2961 3.01078 -44.3864 TIMING: 40096000 CPU: 13029.8, 0.00930258/step Wall: 13029.8, 0.00930258/step, 25.5924 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40096000 1920.1831 10489.6396 6868.3110 81.7950 -81565.9209 790.7652 0.0000 0.0000 24362.5880 -37052.6390 309.6029 -61415.2270 -36874.1379 311.0612 722.9285 727.9663 348890.8930 -21.0651 -21.6726 PRESSURE: 40096500 -88.2182 365.901 189.567 365.901 329.319 101.955 189.567 101.955 406.792 GPRESSURE: 40096500 98.951 81.5666 129.539 421.878 211.359 70.2441 77.3013 232.755 351.784 PRESSAVG: 40096500 -70.9367 8.03584 6.32998 8.03584 36.6111 -18.0231 6.32998 -18.0231 6.95662 GPRESSAVG: 40096500 -71.3701 10.1547 6.70172 8.0726 38.5312 -18.2537 6.84381 -18.1457 6.36781 TIMING: 40096500 CPU: 13034.5, 0.00934482/step Wall: 13034.5, 0.00934482/step, 25.7073 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40096500 1863.2695 10472.1017 6828.1810 78.9082 -81610.2484 720.9406 0.0000 0.0000 24522.6582 -37124.1893 311.6371 -61646.8475 -36936.4055 310.1779 215.9641 220.6979 349064.7164 -9.1230 -8.8237 LDB: ============= START OF LOAD BALANCING ============== 13040.7 LDB: ============== END OF LOAD BALANCING =============== 13040.7 LDB: =============== DONE WITH MIGRATION ================ 13040.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13041.1 LDB: Largest compute 1184 load 0.042662 is 12.9% of average load 0.329948 LDB: Average compute 0.011297 is 3.4% of average load 0.329948 LDB: TIME 13041.1 LOAD: AVG 0.329948 MAX 0.361222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13041.1 LOAD: AVG 0.329948 MAX 0.361222 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13041.1 LOAD: AVG 0.329948 MAX 0.347499 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13041.1 LDB: =============== DONE WITH MIGRATION ================ 13041.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40097000 83.2703 18.8093 104.935 18.8093 312.547 356.215 104.935 356.215 -11.4995 GPRESSURE: 40097000 159.702 86.7997 159.15 -93.6746 286.24 291.811 9.61256 330.978 -35.965 PRESSAVG: 40097000 -12.213 -4.92878 11.7562 -4.92878 92.4997 -4.29998 11.7562 -4.29998 12.0497 GPRESSAVG: 40097000 -11.0271 -5.42114 13.9922 -4.90103 92.0801 -2.51887 9.9055 -3.96014 10.9678 TIMING: 40097000 CPU: 13039.2, 0.00934041/step Wall: 13039.2, 0.00934041/step, 25.6939 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40097000 1938.8707 10582.6711 6890.6236 97.5521 -81588.5690 616.1953 0.0000 0.0000 24445.7968 -37016.8595 310.6604 -61462.6563 -36842.8313 311.2006 128.1058 136.6590 348844.4336 30.7788 30.6736 PRESSURE: 40097500 -114.437 -324.218 176.413 -324.218 491.497 465.777 176.413 465.777 387.555 GPRESSURE: 40097500 -62.1681 -245.38 81.8256 -283.704 567.275 488.929 282.325 418.1 343.937 PRESSAVG: 40097500 -66.5394 33.8037 6.99816 33.8037 41.7699 56.345 6.99816 56.345 -6.1974 GPRESSAVG: 40097500 -64.6182 33.1146 5.91479 33.4651 40.702 56.0466 7.00444 59.0209 -5.10163 TIMING: 40097500 CPU: 13043.8, 0.00930456/step Wall: 13043.8, 0.00930456/step, 25.594 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40097500 1911.2791 10416.3256 6813.6805 85.8623 -81285.1291 484.1152 0.0000 0.0000 24351.3652 -37222.5010 309.4603 -61573.8663 -37052.4371 310.2492 254.8719 283.0146 350008.7174 -10.3223 -9.6726 PRESSURE: 40098000 -14.7954 300.019 -257.697 300.019 20.7936 502.875 -257.697 502.875 -143.481 GPRESSURE: 40098000 85.4555 149.079 -175.372 204.031 -29.1374 448.846 -282.178 575.103 -135.806 PRESSAVG: 40098000 -9.9569 14.7499 -64.5534 14.7499 15.3244 -3.09913 -64.5534 -3.09913 -5.47236 GPRESSAVG: 40098000 -9.79808 13.5049 -64.6239 11.5472 16.2153 -1.70281 -62.8812 -4.31849 -5.41826 TIMING: 40098000 CPU: 13048.5, 0.00929456/step Wall: 13048.5, 0.00929456/step, 25.5652 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40098000 1941.0704 10445.8894 6826.7016 84.7683 -81326.0493 507.9109 0.0000 0.0000 24469.1991 -37050.5096 310.9578 -61519.7086 -36874.7091 310.2733 -45.8275 -26.4960 350554.9802 -0.0350 0.3330 PRESSURE: 40098500 589.474 93.3794 22.7422 93.3794 156.905 214.573 22.7422 214.573 -56.5504 GPRESSURE: 40098500 624.44 69.1882 -117.74 58.2905 142.026 269.544 -20.1101 127.712 -0.976497 PRESSAVG: 40098500 5.87569 9.26476 3.43911 9.26476 -11.0758 -29.0139 3.43911 -29.0139 6.55635 GPRESSAVG: 40098500 7.06828 8.97264 3.35519 8.87188 -11.7931 -28.9294 5.3081 -29.7849 8.3556 TIMING: 40098500 CPU: 13053.1, 0.00929608/step Wall: 13053.1, 0.00929608/step, 25.5681 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40098500 1936.5143 10489.7718 6922.7222 91.7897 -81423.7455 708.9084 0.0000 0.0000 24597.3223 -36676.7167 312.5860 -61274.0390 -36497.6790 311.2010 229.9428 255.1633 348562.5122 0.4521 1.2102 LDB: ============= START OF LOAD BALANCING ============== 13055.6 LDB: ============== END OF LOAD BALANCING =============== 13055.6 LDB: =============== DONE WITH MIGRATION ================ 13055.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13056 LDB: Largest compute 3310 load 0.040472 is 12.3% of average load 0.330248 LDB: Average compute 0.011266 is 3.4% of average load 0.330248 LDB: TIME 13056 LOAD: AVG 0.330248 MAX 0.355551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13056 LOAD: AVG 0.330248 MAX 0.355551 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13056 LOAD: AVG 0.330248 MAX 0.348048 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13056 LDB: =============== DONE WITH MIGRATION ================ 13056 Info: useSync: 1 useProxySync: 0 PRESSURE: 40099000 -211.536 -204.252 -87.1255 -204.252 326.942 -72.6995 -87.1255 -72.6995 -460.595 GPRESSURE: 40099000 -232.822 -214.441 -40.5793 -71.4245 263.225 12.3976 -212.167 -276.598 -326.815 PRESSAVG: 40099000 22.3823 25.7414 -37.525 25.7414 29.1693 -65.1032 -37.525 -65.1032 -13.8211 GPRESSAVG: 40099000 22.462 25.3282 -37.7707 25.3963 29.5038 -65.4038 -38.6321 -65.8539 -13.9901 TIMING: 40099000 CPU: 13057.8, 0.00935952/step Wall: 13057.8, 0.00935952/step, 25.7413 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40099000 1937.3655 10414.3666 6858.7455 83.6985 -81533.5403 694.1153 0.0000 0.0000 24499.0315 -37046.2175 311.3369 -61545.2490 -36873.3888 311.1656 -115.0630 -98.8039 350434.1854 12.5768 12.6585 PRESSURE: 40099500 -76.1039 127.599 -52.0555 127.599 -568.156 -363.85 -52.0555 -363.85 -420.254 GPRESSURE: 40099500 -81.5266 247.081 -30.3327 237.493 -510.773 -293.51 -62.599 -356.784 -445.04 PRESSAVG: 40099500 1.39848 19.376 -4.72705 19.376 56.0938 -33.8486 -4.72705 -33.8486 9.74209 GPRESSAVG: 40099500 1.29024 19.4449 -4.52094 18.902 56.1567 -34.8983 -4.14958 -33.8303 10.2022 TIMING: 40099500 CPU: 13062.4, 0.00930439/step Wall: 13062.4, 0.00930439/step, 25.5884 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40099500 1963.1882 10481.3881 6865.3867 89.3174 -81505.1851 507.9124 0.0000 0.0000 24383.5682 -37214.4240 309.8696 -61597.9922 -37033.7566 310.5274 -354.8377 -345.7800 350655.8504 22.4115 22.5497 WRITING COORDINATES TO DCD FILE AT STEP 40100000 WRITING COORDINATES TO RESTART FILE AT STEP 40100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40100000 -551.029 249.13 -53.0227 249.13 264.613 -151.629 -53.0227 -151.629 -546.731 GPRESSURE: 40100000 -400.099 183.273 -16.4231 323.775 52.8084 -113.778 -23.1605 -67.5727 -409.971 PRESSAVG: 40100000 -4.03183 -1.48743 -59.9057 -1.48743 0.436875 25.9389 -59.9057 25.9389 -2.35319 GPRESSAVG: 40100000 -4.43482 -1.6831 -59.4632 -2.186 0.392783 26.1323 -58.7411 25.4986 -3.05706 TIMING: 40100000 CPU: 13067.1, 0.00929535/step Wall: 13067.1, 0.00929535/step, 25.5622 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40100000 1937.6351 10459.5011 6862.7314 91.0466 -81270.7334 522.3949 0.0000 0.0000 24483.6361 -36913.7882 311.1412 -61397.4243 -36744.1250 309.4836 -277.7156 -252.4207 350244.5284 -1.9827 -2.3664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40100000 LDB: ============= START OF LOAD BALANCING ============== 13070.5 LDB: ============== END OF LOAD BALANCING =============== 13070.5 LDB: =============== DONE WITH MIGRATION ================ 13070.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13070.9 LDB: Largest compute 1140 load 0.046062 is 14.0% of average load 0.328574 LDB: Average compute 0.011237 is 3.4% of average load 0.328574 LDB: TIME 13070.9 LOAD: AVG 0.328574 MAX 0.355188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13070.9 LOAD: AVG 0.328574 MAX 0.355188 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13070.9 LOAD: AVG 0.328574 MAX 0.345836 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13070.9 LDB: =============== DONE WITH MIGRATION ================ 13070.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40100500 527.82 45.8477 169.139 45.8477 334.239 -46.6502 169.139 -46.6502 -151.675 GPRESSURE: 40100500 595.541 -152.689 293.304 -112.15 327.971 -76.6565 -38.0494 -72.3231 -154.371 PRESSAVG: 40100500 -5.09898 -37.2665 -7.56361 -37.2665 37.8528 -57.3554 -7.56361 -57.3554 -32.4151 GPRESSAVG: 40100500 -7.3957 -36.6714 -9.59317 -38.7789 37.9856 -57.9102 -7.31348 -56.7017 -32.223 TIMING: 40100500 CPU: 13071.8, 0.00934219/step Wall: 13071.8, 0.00934219/step, 25.6897 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40100500 1882.7464 10374.0458 6946.1064 91.3097 -81548.0898 757.2781 0.0000 0.0000 24261.9273 -37234.6760 308.3237 -61496.6034 -37065.4609 310.1387 236.7947 256.3800 350657.2256 0.1129 -0.5443 PRESSURE: 40101000 -162.227 265.054 -247.593 265.054 -206.943 39.3651 -247.593 39.3651 -111.72 GPRESSURE: 40101000 -92.0007 122.58 -177.546 261.187 -276.863 -71.6514 -307.431 176.171 -37.4114 PRESSAVG: 40101000 7.44466 6.04052 11.5946 6.04052 -15.2972 -41.642 11.5946 -41.642 18.5466 GPRESSAVG: 40101000 7.55069 6.83363 12.0628 6.36504 -18.0776 -41.1075 11.8231 -41.57 19.0999 TIMING: 40101000 CPU: 13076.5, 0.00937146/step Wall: 13076.5, 0.00937146/step, 25.7689 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40101000 1915.3667 10443.2237 6866.4825 92.9664 -81080.0792 353.3653 0.0000 0.0000 24392.9794 -37015.6953 309.9892 -61408.6747 -36850.2230 309.5799 -160.2966 -135.4251 350248.9176 3.5647 2.8577 PRESSURE: 40101500 -133.574 -55.5215 62.0383 -55.5215 145.378 17.3566 62.0383 17.3566 -243.523 GPRESSURE: 40101500 -250.027 -135.833 -46.4031 -181.953 174.59 -119.75 39.4025 6.18393 -107.562 PRESSAVG: 40101500 9.50504 22.0647 46.235 22.0647 20.9424 10.6181 46.235 10.6181 -2.47539 GPRESSAVG: 40101500 10.526 21.7469 45.3169 23.7544 19.9148 10.746 46.0526 9.80411 -1.29952 TIMING: 40101500 CPU: 13081.1, 0.00937891/step Wall: 13081.1, 0.00937891/step, 25.7881 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40101500 1854.5185 10539.0499 6872.8287 92.6278 -81264.4130 628.5268 0.0000 0.0000 24418.6946 -36858.1667 310.3159 -61276.8613 -36686.5536 310.8457 -77.2394 -60.9999 351888.0755 9.3240 9.7138 LDB: ============= START OF LOAD BALANCING ============== 13085.5 LDB: ============== END OF LOAD BALANCING =============== 13085.5 LDB: =============== DONE WITH MIGRATION ================ 13085.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13085.9 LDB: Largest compute 1184 load 0.041531 is 12.6% of average load 0.329140 LDB: Average compute 0.011279 is 3.4% of average load 0.329140 LDB: TIME 13085.9 LOAD: AVG 0.32914 MAX 0.365833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13085.9 LOAD: AVG 0.32914 MAX 0.365833 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13085.9 LOAD: AVG 0.32914 MAX 0.346745 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13085.9 LDB: =============== DONE WITH MIGRATION ================ 13085.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40102000 -282.578 -255.878 55.1657 -255.878 -338.213 -132.112 55.1657 -132.112 -200.573 GPRESSURE: 40102000 -340.799 -142.515 -9.99984 -278.278 -313.513 -138.191 119.238 26.4904 -157.799 PRESSAVG: 40102000 -27.6629 21.9221 -12.022 21.9221 30.6777 -43.0935 -12.022 -43.0935 -13.584 GPRESSAVG: 40102000 -27.9883 21.2078 -12.7723 22.274 30.7167 -42.9659 -12.1877 -42.6701 -11.8116 TIMING: 40102000 CPU: 13085.9, 0.00942969/step Wall: 13085.9, 0.00942969/step, 25.9264 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40102000 1934.8744 10550.2628 6865.8341 79.1804 -81258.4779 364.2204 0.0000 0.0000 24464.1215 -36999.9843 310.8932 -61464.1058 -36816.9483 310.1400 -273.7881 -270.7035 349824.5185 -3.5231 -3.0277 PRESSURE: 40102500 -282.316 57.6405 69.4658 57.6405 -104.388 -379.6 69.4658 -379.6 133.297 GPRESSURE: 40102500 -206.256 70.9082 31.8972 143.123 -66.9236 -429.102 -67.9883 -402.283 96.9284 PRESSAVG: 40102500 -55.2342 14.7246 61.7757 14.7246 4.455 -15.9505 61.7757 -15.9505 21.2106 GPRESSAVG: 40102500 -54.3463 15.513 61.9208 14.3159 4.73474 -15.7651 62.3353 -15.8448 20.2804 TIMING: 40102500 CPU: 13090.5, 0.00933548/step Wall: 13090.5, 0.00933548/step, 25.6661 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40102500 1850.9060 10611.5972 6837.7732 105.2846 -81124.1233 537.6806 0.0000 0.0000 24233.5400 -36947.3417 307.9630 -61180.8817 -36777.3010 310.2600 -84.4691 -58.7505 350879.6156 -9.8562 -9.7771 PRESSURE: 40103000 -5.02671 -141.076 -137.814 -141.076 257.059 -72.992 -137.814 -72.992 -28.8499 GPRESSURE: 40103000 113.13 -40.3723 -23.692 -168.499 134.483 -262.49 -168.944 -91.1271 -25.1933 PRESSAVG: 40103000 -38.7403 11.2027 3.03812 11.2027 8.82344 -22.4817 3.03812 -22.4817 -40.5425 GPRESSAVG: 40103000 -39.5059 11.8436 3.39123 12.1685 9.19848 -24.8863 1.22542 -22.2137 -40.5375 TIMING: 40103000 CPU: 13095.2, 0.00931047/step Wall: 13095.2, 0.00931047/step, 25.596 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40103000 1923.3021 10498.0650 6878.8553 106.1348 -81198.0202 400.8378 0.0000 0.0000 24323.0261 -37067.7991 309.1002 -61390.8252 -36883.5879 310.5903 74.3941 74.1398 349753.6594 -23.4864 -23.6150 LDB: ============= START OF LOAD BALANCING ============== 13100.4 LDB: ============== END OF LOAD BALANCING =============== 13100.4 LDB: =============== DONE WITH MIGRATION ================ 13100.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13100.8 LDB: Largest compute 454 load 0.043794 is 13.3% of average load 0.330390 LDB: Average compute 0.011296 is 3.4% of average load 0.330390 LDB: TIME 13100.8 LOAD: AVG 0.33039 MAX 0.367038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13100.8 LOAD: AVG 0.33039 MAX 0.367038 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13100.8 LOAD: AVG 0.33039 MAX 0.347362 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13100.8 LDB: =============== DONE WITH MIGRATION ================ 13100.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40103500 -418.666 -63.0095 -372.61 -63.0095 94.3447 -124.294 -372.61 -124.294 -125.025 GPRESSURE: 40103500 -412.943 110.258 -382.329 -162.389 94.3426 -66.4147 -182.148 -43.4958 -120.897 PRESSAVG: 40103500 38.6962 21.2224 -21.9539 21.2224 7.18147 -82.8475 -21.9539 -82.8475 -12.1532 GPRESSAVG: 40103500 39.2289 22.0941 -23.7733 22.2048 6.65408 -80.5917 -22.5738 -82.4699 -11.8722 TIMING: 40103500 CPU: 13099.9, 0.00935893/step Wall: 13099.9, 0.00935893/step, 25.728 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40103500 1906.5009 10431.9016 6877.2327 89.7869 -81352.0076 404.4895 0.0000 0.0000 24420.6281 -37221.4678 310.3405 -61642.0959 -37044.7965 310.3446 -149.7820 -146.4993 349399.3346 11.2415 11.3369 PRESSURE: 40104000 177.076 -151.964 56.2709 -151.964 413.838 -26.9061 56.2709 -26.9061 61.5234 GPRESSURE: 40104000 301.905 -74.1049 25.7604 78.8262 551.178 -142.31 -43.377 -56.0062 -99.4132 PRESSAVG: 40104000 -7.74558 -35.9791 14.9113 -35.9791 45.3652 -92.1347 14.9113 -92.1347 29.4644 GPRESSAVG: 40104000 -8.06419 -36.0026 16.2264 -33.8833 45.4095 -91.5531 15.546 -91.9445 27.1683 TIMING: 40104000 CPU: 13104.5, 0.00928138/step Wall: 13104.5, 0.00928138/step, 25.5135 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40104000 1853.8845 10385.1430 6895.9974 96.0868 -81532.7059 724.8295 0.0000 0.0000 24316.8227 -37259.9421 309.0213 -61576.7648 -37090.7997 309.2664 217.4792 251.2232 349408.0410 22.3613 21.5045 PRESSURE: 40104500 -585.269 -184.954 -181.054 -184.954 -137.263 -166.037 -181.054 -166.037 70.4385 GPRESSURE: 40104500 -509.411 -325.696 -118.565 -201.669 -101.612 -108.398 -112.627 -130.63 17.0904 PRESSAVG: 40104500 -31.8375 59.2494 64.8859 59.2494 18.1485 -11.9159 64.8859 -11.9159 -20.9992 GPRESSAVG: 40104500 -32.2832 58.3113 64.9266 59.0859 18.6566 -13.83 62.8278 -12.3002 -21.2437 TIMING: 40104500 CPU: 13109.2, 0.00931193/step Wall: 13109.2, 0.00931193/step, 25.5962 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40104500 1912.3009 10434.6373 6886.6003 101.5332 -80981.5328 244.9643 0.0000 0.0000 24232.3022 -37169.1945 307.9473 -61401.4968 -36996.1154 309.5015 -217.3648 -197.9773 350641.1241 -11.5628 -11.6234 LDB: ============= START OF LOAD BALANCING ============== 13115.3 LDB: ============== END OF LOAD BALANCING =============== 13115.3 LDB: =============== DONE WITH MIGRATION ================ 13115.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13115.7 LDB: Largest compute 656 load 0.041919 is 12.7% of average load 0.330359 LDB: Average compute 0.011276 is 3.4% of average load 0.330359 LDB: TIME 13115.7 LOAD: AVG 0.330359 MAX 0.361272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13115.7 LOAD: AVG 0.330359 MAX 0.361272 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13115.7 LOAD: AVG 0.330359 MAX 0.347745 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13115.7 LDB: =============== DONE WITH MIGRATION ================ 13115.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40105000 WRITING COORDINATES TO RESTART FILE AT STEP 40105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40105000 -337.892 141.181 -11.9713 141.181 -294.926 -110.754 -11.9713 -110.754 136.902 GPRESSURE: 40105000 -303.102 53.4374 -13.8366 62.6063 -274.946 -320.081 -86.3674 -130.57 130.539 PRESSAVG: 40105000 -49.6182 -36.7027 -16.7636 -36.7027 3.12284 -3.67703 -16.7636 -3.67703 -21.9968 GPRESSAVG: 40105000 -49.458 -37.1129 -17.9312 -35.8302 4.40283 -3.51941 -16.7682 -4.82394 -22.4244 TIMING: 40105000 CPU: 13113.8, 0.00938075/step Wall: 13113.8, 0.00938075/step, 25.784 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40105000 1904.8029 10446.9474 6913.8106 100.2313 -81187.1997 379.9817 0.0000 0.0000 24477.4768 -36963.9491 311.0630 -61441.4259 -36773.3298 309.7917 -165.3052 -149.1693 350448.2553 -22.8307 -22.4932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40105000 PRESSURE: 40105500 -599.182 71.6447 -345.415 71.6447 -629.177 -130.861 -345.415 -130.861 -668.397 GPRESSURE: 40105500 -671.467 81.8657 -234.31 -56.2085 -532.171 -244.781 -356.573 -196.337 -615.241 PRESSAVG: 40105500 5.24545 -43.4761 -16.3431 -43.4761 -15.8117 -20.7269 -16.3431 -20.7269 -32.2314 GPRESSAVG: 40105500 4.33893 -44.7394 -16.6273 -44.0242 -14.4405 -21.6883 -16.4404 -20.174 -31.1772 TIMING: 40105500 CPU: 13118.5, 0.00927911/step Wall: 13118.5, 0.00927911/step, 25.5034 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40105500 1924.2654 10542.9949 6814.2940 100.7082 -81317.0772 433.3733 0.0000 0.0000 24604.2372 -36897.2041 312.6738 -61501.4414 -36717.3276 311.0661 -632.2517 -606.2931 350325.7040 -14.2659 -13.7596 PRESSURE: 40106000 318.59 -17.575 87.5833 -17.575 -155.816 379.367 87.5833 379.367 267.794 GPRESSURE: 40106000 420.726 43.5132 -7.90402 -231.224 -300.953 357.978 104.614 515.557 380.658 PRESSAVG: 40106000 54.5025 -27.4539 23.0267 -27.4539 12.2628 44.018 23.0267 44.018 5.03627 GPRESSAVG: 40106000 56.0324 -27.4567 23.9786 -28.2793 11.6362 44.9326 25.8007 41.8473 4.00575 TIMING: 40106000 CPU: 13123.2, 0.00936833/step Wall: 13123.2, 0.00936832/step, 25.7473 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40106000 1891.1206 10458.6528 6897.3837 98.5960 -81376.5482 656.9829 0.0000 0.0000 24442.3095 -36931.5028 310.6161 -61373.8123 -36756.1885 310.9781 143.5227 166.8100 350064.1792 23.9339 23.8914 PRESSURE: 40106500 269.044 -124.072 -151.303 -124.072 -20.3151 209.982 -151.303 209.982 -17.9988 GPRESSURE: 40106500 217.217 -53.466 -40.8 -310.817 206.667 118.547 -218.604 181.262 -110.793 PRESSAVG: 40106500 -39.8765 -22.5687 10.9554 -22.5687 45.9781 23.3527 10.9554 23.3527 22.5215 GPRESSAVG: 40106500 -41.4191 -21.5624 11.1571 -23.0148 46.2343 23.4575 10.6885 23.8151 23.1896 TIMING: 40106500 CPU: 13127.8, 0.00935521/step Wall: 13127.8, 0.00935522/step, 25.71 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40106500 1901.2572 10485.0320 6856.6854 98.3582 -81682.9989 736.3496 0.0000 0.0000 24525.4193 -37079.8973 311.6722 -61605.3166 -36895.8812 311.7226 76.9102 104.3639 348715.9885 9.5410 9.3350 LDB: ============= START OF LOAD BALANCING ============== 13130.3 LDB: ============== END OF LOAD BALANCING =============== 13130.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13130.3 LDB: ============= START OF LOAD BALANCING ============== 13130.7 LDB: Largest compute 1140 load 0.043042 is 13.1% of average load 0.329673 LDB: Average compute 0.011287 is 3.4% of average load 0.329673 LDB: TIME 13130.7 LOAD: AVG 0.329673 MAX 0.370073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13130.7 LOAD: AVG 0.329673 MAX 0.370073 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13130.7 LOAD: AVG 0.329673 MAX 0.34712 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13130.7 LDB: =============== DONE WITH MIGRATION ================ 13130.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40107000 -176.613 -298.127 -210.168 -298.127 -117.447 35.1466 -210.168 35.1466 -465.405 GPRESSURE: 40107000 -144.892 -184.632 -227.572 -204.732 -158.539 -26.6664 -146.316 175.232 -424.837 PRESSAVG: 40107000 -18.2915 -0.762381 -42.7358 -0.762381 4.09606 25.2661 -42.7358 25.2661 -12.1392 GPRESSAVG: 40107000 -18.6347 -1.57661 -41.8382 -0.468991 2.79074 25.3512 -43.3807 24.8138 -11.9938 TIMING: 40107000 CPU: 13132.5, 0.00929918/step Wall: 13132.5, 0.00929918/step, 25.5547 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40107000 1984.9145 10475.2202 6882.8056 84.0374 -81030.6370 305.6767 0.0000 0.0000 24282.2986 -37015.6841 308.5826 -61297.9827 -36835.3542 310.9728 -253.1549 -242.7558 351179.8404 -8.7782 -9.2792 PRESSURE: 40107500 25.0786 -371.935 -284.787 -371.935 420.399 -208.025 -284.787 -208.025 -93.8496 GPRESSURE: 40107500 -0.325816 -414.006 -221.903 -332.019 533.844 -195.271 -154.214 -2.30239 -97.8108 PRESSAVG: 40107500 -51.9325 -39.6041 -0.545417 -39.6041 3.99166 -3.18457 -0.545417 -3.18457 -7.15821 GPRESSAVG: 40107500 -51.3903 -38.5215 1.0373 -40.713 2.19786 -3.61026 -0.979635 -3.87281 -6.73899 TIMING: 40107500 CPU: 13137.1, 0.0092527/step Wall: 13137.1, 0.0092527/step, 25.4256 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40107500 1960.5603 10604.8841 6852.2836 105.1929 -81794.7346 814.4521 0.0000 0.0000 24633.8610 -36823.5006 313.0503 -61457.3616 -36640.3210 311.3254 117.2093 145.2358 350564.6086 -18.3663 -18.6438 PRESSURE: 40108000 66.7333 -258.289 -137.626 -258.289 -299.451 -149.373 -137.626 -149.373 231.922 GPRESSURE: 40108000 158.237 -295.063 -84.586 -184.77 -370.383 -96.7471 -169.553 -37.5902 188.13 PRESSAVG: 40108000 13.0908 -44.5127 -1.18585 -44.5127 -14.4885 7.84487 -1.18585 7.84487 -24.6557 GPRESSAVG: 40108000 14.2951 -45.9968 -0.658802 -43.4905 -14.9222 8.521 -2.74214 10.0542 -23.2164 TIMING: 40108000 CPU: 13141.8, 0.00928984/step Wall: 13141.8, 0.00928984/step, 25.5264 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40108000 1857.4639 10504.3428 6885.4033 92.6920 -81282.7038 483.7043 0.0000 0.0000 24372.8796 -37086.2179 309.7337 -61459.0975 -36902.2727 310.5506 -0.2652 -8.0056 350813.2079 -8.6845 -7.9478 LDB: ============= START OF LOAD BALANCING ============== 13145.2 LDB: ============== END OF LOAD BALANCING =============== 13145.2 LDB: =============== DONE WITH MIGRATION ================ 13145.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13145.5 LDB: Largest compute 1906 load 0.042358 is 12.8% of average load 0.329954 LDB: Average compute 0.011248 is 3.4% of average load 0.329954 LDB: TIME 13145.5 LOAD: AVG 0.329954 MAX 0.359985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13145.5 LOAD: AVG 0.329954 MAX 0.359985 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13145.5 LOAD: AVG 0.329954 MAX 0.347834 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13145.6 LDB: =============== DONE WITH MIGRATION ================ 13145.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40108500 -203.59 -208.561 373.743 -208.561 584.724 -364.046 373.743 -364.046 -165.859 GPRESSURE: 40108500 -40.959 -262.189 291.179 -308.373 325.798 -293.485 207.023 -194.057 -77.7458 PRESSAVG: 40108500 26.6471 -94.0682 63.0775 -94.0682 -16.883 -10.6164 63.0775 -10.6164 23.5614 GPRESSAVG: 40108500 26.3335 -94.1164 61.4625 -94.3558 -16.2817 -9.16368 63.6175 -11.6289 25.167 TIMING: 40108500 CPU: 13146.4, 0.00936433/step Wall: 13146.4, 0.00936433/step, 25.7298 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40108500 1862.2221 10350.0890 6876.6881 88.2889 -81461.4616 698.2783 0.0000 0.0000 24399.0555 -37186.8397 310.0664 -61585.8952 -37021.1593 310.4548 71.7581 69.0311 350873.9675 11.1085 11.7396 PRESSURE: 40109000 345.544 -423.319 27.4861 -423.319 -288.51 -229.74 27.4861 -229.74 272.86 GPRESSURE: 40109000 270.428 -420.028 -16.2397 -339.122 -139.747 -311.404 223.576 -303.103 213.321 PRESSAVG: 40109000 34.3364 -66.5157 71.2034 -66.5157 -28.8562 -67.0318 71.2034 -67.0318 -44.0073 GPRESSAVG: 40109000 33.4891 -69.4163 70.6579 -67.5237 -28.2602 -67.2052 73.8144 -65.3508 -45.4075 TIMING: 40109000 CPU: 13151.1, 0.00926365/step Wall: 13151.1, 0.00926365/step, 25.4519 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40109000 1879.9007 10353.7160 6872.9466 92.5753 -81158.0570 358.6953 0.0000 0.0000 24348.8476 -37251.3755 309.4283 -61600.2231 -37079.5052 309.6232 109.9647 114.6672 350863.3372 -12.8423 -13.3929 PRESSURE: 40109500 123.778 405.366 -220.117 405.366 -359.056 -103.129 -220.117 -103.129 -383.481 GPRESSURE: 40109500 85.2923 343.472 -116.309 252.792 -224.655 -170.985 -253.8 -136.683 -395.321 PRESSAVG: 40109500 -42.5325 -106.065 26.7681 -106.065 12.9895 -64.3384 26.7681 -64.3384 8.47617 GPRESSAVG: 40109500 -43.3938 -104.254 26.9178 -107.049 12.6413 -63.5764 27.8485 -65.2464 7.24613 TIMING: 40109500 CPU: 13155.7, 0.0092446/step Wall: 13155.7, 0.0092446/step, 25.3983 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40109500 1868.8228 10443.2942 6936.9056 91.1640 -81594.5915 689.0351 0.0000 0.0000 24373.0398 -37192.3301 309.7358 -61565.3698 -37008.1657 309.7177 -206.2532 -178.2280 349919.7445 -7.0223 -7.8354 LDB: ============= START OF LOAD BALANCING ============== 13160 LDB: ============== END OF LOAD BALANCING =============== 13160 LDB: =============== DONE WITH MIGRATION ================ 13160 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13160.4 LDB: Largest compute 1404 load 0.043136 is 13.1% of average load 0.329556 LDB: Average compute 0.011258 is 3.4% of average load 0.329556 LDB: TIME 13160.4 LOAD: AVG 0.329556 MAX 0.352568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13160.4 LOAD: AVG 0.329556 MAX 0.352568 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13160.4 LOAD: AVG 0.329556 MAX 0.347456 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13160.4 LDB: =============== DONE WITH MIGRATION ================ 13160.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40110000 WRITING COORDINATES TO RESTART FILE AT STEP 40110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40110000 -691.602 -64.6184 313.465 -64.6184 -407.688 -190.825 313.465 -190.825 -332.634 GPRESSURE: 40110000 -648.855 -135.699 245.21 8.48168 -440.217 7.37235 146.705 -64.3277 -387.086 PRESSAVG: 40110000 -13.8625 -74.2427 33.4155 -74.2427 0.468389 2.43618 33.4155 2.43618 11.1175 GPRESSAVG: 40110000 -14.0188 -74.516 33.9015 -74.8224 -1.00993 1.22135 32.0428 2.51793 12.197 TIMING: 40110000 CPU: 13160.4, 0.00931202/step Wall: 13160.4, 0.00931202/step, 25.5822 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40110000 1956.8753 10551.1642 6843.6969 79.3208 -81075.5212 254.1119 0.0000 0.0000 24305.1005 -37085.2514 308.8724 -61390.3519 -36911.9201 309.7766 -477.3082 -492.0530 351048.3505 -0.7589 -0.9439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40110000 PRESSURE: 40110500 17.7354 15.3621 -299.159 15.3621 393.792 70.5326 -299.159 70.5326 -207.624 GPRESSURE: 40110500 18.5697 -14.9755 -318.449 117.977 408.329 25.5638 -277.959 38.9559 -112.588 PRESSAVG: 40110500 33.2594 -79.4732 13.8571 -79.4732 -18.892 -12.2056 13.8571 -12.2056 -17.1965 GPRESSAVG: 40110500 34.5708 -79.3533 13.9406 -76.9666 -19.722 -12.4214 16.9582 -13.2756 -17.8021 TIMING: 40110500 CPU: 13165.1, 0.00946715/step Wall: 13165.1, 0.00946715/step, 26.0071 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40110500 1956.1472 10521.6184 6857.0923 95.8594 -81336.1717 579.9234 0.0000 0.0000 24362.9852 -36962.5459 309.6080 -61325.5310 -36788.7909 309.9898 67.9678 104.7702 348764.1886 -0.9430 -0.9844 PRESSURE: 40111000 -158.312 67.0261 52.4106 67.0261 350.62 -192.514 52.4106 -192.514 78.276 GPRESSURE: 40111000 -102.652 84.9725 7.69677 -59.4521 309.106 -178.167 49.6679 -181.063 77.1547 PRESSAVG: 40111000 -16.466 -108.25 -14.905 -108.25 -31.7285 26.4006 -14.905 26.4006 -20.335 GPRESSAVG: 40111000 -15.8587 -108.872 -15.7988 -109.402 -32.2537 27.3594 -15.0008 27.9743 -20.6428 TIMING: 40111000 CPU: 13169.8, 0.0093524/step Wall: 13169.8, 0.0093524/step, 25.6905 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40111000 1953.8316 10476.8503 6902.9885 96.9709 -81296.6760 582.2136 0.0000 0.0000 24126.1936 -37157.6275 306.5988 -61283.8211 -36986.5950 310.5026 90.1944 94.5363 350365.5400 -22.8432 -22.9184 LDB: ============= START OF LOAD BALANCING ============== 13175 LDB: ============== END OF LOAD BALANCING =============== 13175 LDB: =============== DONE WITH MIGRATION ================ 13175 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13175.4 LDB: Largest compute 454 load 0.041526 is 12.6% of average load 0.329675 LDB: Average compute 0.011274 is 3.4% of average load 0.329675 LDB: TIME 13175.4 LOAD: AVG 0.329675 MAX 0.355569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13175.4 LOAD: AVG 0.329675 MAX 0.355569 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13175.4 LOAD: AVG 0.329675 MAX 0.347437 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13175.4 LDB: =============== DONE WITH MIGRATION ================ 13175.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40111500 316.666 261.457 70.675 261.457 -371.479 410.341 70.675 410.341 292.083 GPRESSURE: 40111500 292.115 166.635 131.781 15.5277 -289.238 439.987 103.841 326.421 314.991 PRESSAVG: 40111500 17.9084 -64.6506 -43.9204 -64.6506 8.18193 20.8666 -43.9204 20.8666 2.29306 GPRESSAVG: 40111500 18.8097 -66.5829 -44.6455 -65.2865 8.18406 21.6211 -43.3272 19.1308 2.407 TIMING: 40111500 CPU: 13174.4, 0.00934382/step Wall: 13174.4, 0.00934382/step, 25.6657 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40111500 1892.5892 10553.5450 6904.4044 86.2388 -81411.1681 495.6462 0.0000 0.0000 24309.9438 -37168.8008 308.9339 -61478.7446 -36998.4446 309.3037 79.0899 105.9560 350080.8770 9.4611 9.8002 PRESSURE: 40112000 -78.433 259.039 -79.9867 259.039 298.442 -79.7475 -79.9867 -79.7475 304.139 GPRESSURE: 40112000 -53.0376 347.477 -19.2464 -70.8768 272.342 101.994 8.29659 -171.913 330.721 PRESSAVG: 40112000 -23.1517 -26.6889 22.5929 -26.6889 -9.81761 -9.70338 22.5929 -9.70338 -6.8359 GPRESSAVG: 40112000 -23.7328 -26.5343 22.4337 -28.583 -8.75086 -9.48778 24.7184 -9.9288 -6.71574 TIMING: 40112000 CPU: 13179.1, 0.00927897/step Wall: 13179.1, 0.00927897/step, 25.4862 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40112000 1893.4777 10478.0812 6908.5549 92.5844 -81581.7741 656.7761 0.0000 0.0000 24472.5066 -37079.7932 310.9998 -61552.2998 -36893.9750 309.8937 174.7159 183.3417 349947.7259 -13.2684 -13.0665 PRESSURE: 40112500 96.5943 -212.797 -6.25399 -212.797 306.358 173.127 -6.25399 173.127 -58.0863 GPRESSURE: 40112500 139.699 -306.393 10.4147 -241.021 233.841 226.322 -9.58684 169.988 31.3691 PRESSAVG: 40112500 -20.4305 -39.0811 26.436 -39.0811 23.7218 11.7941 26.436 11.7941 8.60431 GPRESSAVG: 40112500 -19.894 -39.916 26.7018 -38.2954 23.3589 11.9285 25.8172 11.5661 8.88312 TIMING: 40112500 CPU: 13183.7, 0.00922076/step Wall: 13183.7, 0.00922076/step, 25.3251 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40112500 1900.9361 10473.8035 6888.0087 82.8655 -81185.0395 616.1177 0.0000 0.0000 24360.9413 -36862.3669 309.5820 -61223.3082 -36690.0444 310.5581 114.9553 134.9700 351024.4799 3.9652 4.1160 LDB: ============= START OF LOAD BALANCING ============== 13189.9 LDB: ============== END OF LOAD BALANCING =============== 13189.9 LDB: =============== DONE WITH MIGRATION ================ 13189.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13190.2 LDB: Largest compute 1536 load 0.043227 is 13.1% of average load 0.330355 LDB: Average compute 0.011291 is 3.4% of average load 0.330355 LDB: TIME 13190.2 LOAD: AVG 0.330355 MAX 0.356186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13190.2 LOAD: AVG 0.330355 MAX 0.356186 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13190.2 LOAD: AVG 0.330355 MAX 0.348167 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13190.2 LDB: =============== DONE WITH MIGRATION ================ 13190.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40113000 286.051 246.923 55.8461 246.923 38.8598 -204.66 55.8461 -204.66 -84.1457 GPRESSURE: 40113000 356.95 127.949 0.293622 128.641 104.588 -106.006 189.029 -205.032 -208.201 PRESSAVG: 40113000 -35.1699 -65.2344 1.57566 -65.2344 11.3139 1.1909 1.57566 1.1909 -43.119 GPRESSAVG: 40113000 -33.5324 -63.7872 1.52477 -65.7471 10.8434 -0.16857 2.88671 -0.839636 -44.2747 TIMING: 40113000 CPU: 13188.3, 0.00929827/step Wall: 13188.3, 0.00929827/step, 25.5367 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40113000 1885.4792 10425.9999 6920.6573 86.9869 -81269.3314 579.5121 0.0000 0.0000 24439.6247 -36931.0714 310.5819 -61370.6961 -36748.8645 310.9763 80.2550 84.4455 349256.7323 -22.3250 -22.3212 PRESSURE: 40113500 -70.849 -204.434 -379.798 -204.434 -121.69 89.3594 -379.798 89.3594 704.446 GPRESSURE: 40113500 89.5415 -51.2473 -359.753 -114.48 -171.479 -58.7732 -412.58 130.339 727.203 PRESSAVG: 40113500 -0.223162 -99.7444 -65.7762 -99.7444 52.4326 8.51461 -65.7762 8.51461 7.06402 GPRESSAVG: 40113500 1.87549 -100.522 -66.1362 -99.3142 52.6048 9.57955 -66.0085 7.08383 6.96756 TIMING: 40113500 CPU: 13193, 0.00925586/step Wall: 13193, 0.00925586/step, 25.4189 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40113500 1935.0426 10480.0565 6854.7489 86.0484 -81240.7623 648.6824 0.0000 0.0000 24467.4599 -36768.7235 310.9357 -61236.1834 -36599.5933 311.0929 170.6356 215.0887 350991.3894 19.7578 20.4826 PRESSURE: 40114000 44.8378 -138.108 210.994 -138.108 -200.107 77.9872 210.994 77.9872 362.977 GPRESSURE: 40114000 16.6343 -239.499 116.603 -71.381 -166.202 50.275 429.829 -65.7725 409.085 PRESSAVG: 40114000 3.14184 -78.3624 -19.2988 -78.3624 -14.4734 16.2066 -19.2988 16.2066 -45.3915 GPRESSAVG: 40114000 3.79572 -78.6248 -20.6195 -76.9473 -15.4765 15.1356 -19.9509 17.8057 -47.6497 TIMING: 40114000 CPU: 13197.6, 0.00923241/step Wall: 13197.6, 0.00923241/step, 25.3532 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40114000 1898.5805 10442.7026 6855.0596 115.5294 -81357.0842 617.2794 0.0000 0.0000 24449.6416 -36978.2911 310.7092 -61427.9327 -36804.8434 310.8251 69.2360 86.5060 350422.7333 -18.9077 -19.7768 PRESSURE: 40114500 -62.8586 214.161 -86.3122 214.161 -172.931 161.38 -86.3122 161.38 -144.299 GPRESSURE: 40114500 -182.689 177.794 -28.6533 9.05254 -75.4953 211.671 -40.6001 54.1966 -110.209 PRESSAVG: 40114500 7.27695 -52.5278 -38.3224 -52.5278 -34.2531 23.6654 -38.3224 23.6654 22.9304 GPRESSAVG: 40114500 7.26696 -51.3594 -38.102 -54.0802 -35.008 23.2072 -38.6421 20.4059 22.0448 TIMING: 40114500 CPU: 13202.2, 0.00928777/step Wall: 13202.2, 0.00928777/step, 25.504 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40114500 1882.8367 10513.1832 6874.8910 98.2131 -81298.5942 534.4739 0.0000 0.0000 24389.4278 -37005.5684 309.9440 -61394.9961 -36823.4532 310.1538 -126.6964 -122.7976 350184.7037 -1.3486 -1.8987 LDB: ============= START OF LOAD BALANCING ============== 13204.7 LDB: ============== END OF LOAD BALANCING =============== 13204.7 LDB: =============== DONE WITH MIGRATION ================ 13204.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13205.1 LDB: Largest compute 1338 load 0.041528 is 12.6% of average load 0.330011 LDB: Average compute 0.011252 is 3.4% of average load 0.330011 LDB: TIME 13205.1 LOAD: AVG 0.330011 MAX 0.367363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13205.1 LOAD: AVG 0.330011 MAX 0.367363 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13205.1 LOAD: AVG 0.330011 MAX 0.347683 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13205.1 LDB: =============== DONE WITH MIGRATION ================ 13205.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40115000 WRITING COORDINATES TO RESTART FILE AT STEP 40115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40115000 290.275 -52.9044 -167.132 -52.9044 -221.891 -120.95 -167.132 -120.95 -453.483 GPRESSURE: 40115000 278.606 46.391 -118.849 -65.5678 -143.657 -119.007 -68.1821 -141.049 -496.872 PRESSAVG: 40115000 20.8034 -35.5897 -5.51999 -35.5897 8.62443 37.061 -5.51999 37.061 -30.8428 GPRESSAVG: 40115000 21.8542 -35.5327 -6.87181 -34.9888 7.42767 36.5929 -6.41194 38.6517 -30.1655 TIMING: 40115000 CPU: 13206.9, 0.00933574/step Wall: 13206.9, 0.00933574/step, 25.6344 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40115000 1973.5486 10418.8829 6879.5514 85.9354 -81372.1782 676.1581 0.0000 0.0000 24079.8770 -37258.2248 306.0102 -61338.1019 -37079.0735 310.0247 -128.3661 -120.6408 350418.4223 -0.4717 -0.2945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40115000 PRESSURE: 40115500 302.818 431.792 -287.124 431.792 -381.495 17.5099 -287.124 17.5099 30.706 GPRESSURE: 40115500 203.833 450.952 -147.251 304.24 -184.242 -31.7426 -417.685 28.1234 -12.7333 PRESSAVG: 40115500 52.6075 -54.3992 -31.1715 -54.3992 43.8999 1.04361 -31.1715 1.04361 15.4415 GPRESSAVG: 40115500 50.0028 -54.1023 -30.6682 -51.1373 44.3174 2.14994 -32.9088 0.668181 15.608 TIMING: 40115500 CPU: 13211.5, 0.00927636/step Wall: 13211.5, 0.00927636/step, 25.4701 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40115500 1900.3792 10441.7547 6881.1112 98.7697 -81699.1533 785.4177 0.0000 0.0000 24360.3300 -37231.3907 309.5742 -61591.7208 -37047.8089 310.5600 -15.9901 2.2859 350053.8799 37.3163 36.6427 PRESSURE: 40116000 -21.5664 -53.1137 121.809 -53.1137 317.161 -155.315 121.809 -155.315 167.12 GPRESSURE: 40116000 7.08848 -225.33 22.6601 -21.4733 331.089 -208.152 32.4516 -238.412 175.406 PRESSAVG: 40116000 58.8763 -54.3293 -56.0587 -54.3293 -48.1321 -26.7034 -56.0587 -26.7034 -24.3875 GPRESSAVG: 40116000 59.2531 -53.8071 -54.8835 -52.596 -49.3153 -26.5014 -55.2871 -26.3638 -25.6954 TIMING: 40116000 CPU: 13216.2, 0.00934015/step Wall: 13216.2, 0.00934015/step, 25.6439 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40116000 1878.2866 10404.5573 6876.8200 101.1906 -81274.9664 578.1383 0.0000 0.0000 24476.8034 -36959.1701 311.0544 -61435.9736 -36781.6599 310.1381 154.2384 171.1944 350989.0588 -4.5478 -5.2525 LDB: ============= START OF LOAD BALANCING ============== 13219.6 LDB: ============== END OF LOAD BALANCING =============== 13219.6 LDB: =============== DONE WITH MIGRATION ================ 13219.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13220 LDB: Largest compute 3366 load 0.041721 is 12.7% of average load 0.328478 LDB: Average compute 0.011232 is 3.4% of average load 0.328478 LDB: TIME 13220 LOAD: AVG 0.328478 MAX 0.361289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13220 LOAD: AVG 0.328478 MAX 0.361289 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13220 LOAD: AVG 0.328478 MAX 0.345902 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13220 LDB: =============== DONE WITH MIGRATION ================ 13220 Info: useSync: 1 useProxySync: 0 PRESSURE: 40116500 265.454 -126.002 -17.6148 -126.002 138.539 184.644 -17.6148 184.644 185.545 GPRESSURE: 40116500 174.475 -193.017 -23.2987 109.767 288.411 144.027 44.735 135.433 226.025 PRESSAVG: 40116500 49.2259 -67.2488 -8.22413 -67.2488 -22.1804 -24.5968 -8.22413 -24.5968 -1.77954 GPRESSAVG: 40116500 47.7898 -66.7526 -9.33277 -66.1149 -22.3539 -24.1006 -8.85774 -27.5506 -2.48246 TIMING: 40116500 CPU: 13220.8, 0.00928337/step Wall: 13220.8, 0.00928337/step, 25.4867 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40116500 1896.0686 10456.2557 6903.2725 94.9465 -81746.3961 839.5809 0.0000 0.0000 24453.1944 -37103.0775 310.7544 -61556.2720 -36917.3972 309.8263 196.5123 229.6368 351372.9571 8.4220 7.6512 PRESSURE: 40117000 85.2976 -278.869 261.933 -278.869 54.0636 78.0507 261.933 78.0507 230.943 GPRESSURE: 40117000 163.484 -215.916 275.885 -350.031 -4.20367 79.1093 370.825 265.957 239.914 PRESSAVG: 40117000 33.1847 -91.9889 -11.558 -91.9889 7.5426 0.990211 -11.558 0.990211 13.7357 GPRESSAVG: 40117000 34.6212 -93.4018 -11.8312 -92.248 7.77819 -0.834248 -10.6865 2.3279 12.1972 TIMING: 40117000 CPU: 13225.5, 0.00922479/step Wall: 13225.5, 0.00922479/step, 25.3246 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40117000 1852.9039 10431.7575 6932.5463 103.0907 -81414.6089 681.1639 0.0000 0.0000 24430.4509 -36982.6957 310.4653 -61413.1466 -36798.2957 309.7809 123.4346 133.0647 349184.3379 18.1543 18.1989 PRESSURE: 40117500 -446.07 87.006 -2.64607 87.006 268.983 -194.231 -2.64607 -194.231 125.094 GPRESSURE: 40117500 -393.036 257.432 169.238 -60.4452 165.475 -91.5774 -32.821 -170.753 171.621 PRESSAVG: 40117500 -74.2959 41.3476 -52.4995 41.3476 74.8367 7.92409 -52.4995 7.92409 -42.7523 GPRESSAVG: 40117500 -74.4583 41.0699 -53.5094 40.272 75.3041 7.04547 -54.7448 6.59068 -42.4656 TIMING: 40117500 CPU: 13230.1, 0.00928123/step Wall: 13230.1, 0.00928123/step, 25.4783 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40117500 1920.2252 10350.3921 6829.8825 94.2536 -81121.4790 493.0295 0.0000 0.0000 24441.6553 -36992.0408 310.6077 -61433.6961 -36815.7937 309.4147 -17.3313 -18.6467 350304.5211 -14.0705 -13.8733 LDB: ============= START OF LOAD BALANCING ============== 13234.4 LDB: ============== END OF LOAD BALANCING =============== 13234.4 LDB: =============== DONE WITH MIGRATION ================ 13234.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13234.8 LDB: Largest compute 3083 load 0.040786 is 12.4% of average load 0.330237 LDB: Average compute 0.011252 is 3.4% of average load 0.330237 LDB: TIME 13234.8 LOAD: AVG 0.330237 MAX 0.35502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13234.8 LOAD: AVG 0.330237 MAX 0.35502 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13234.8 LOAD: AVG 0.330237 MAX 0.348198 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13234.8 LDB: =============== DONE WITH MIGRATION ================ 13234.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40118000 -96.096 93.3324 156.58 93.3324 517.62 15.0697 156.58 15.0697 521.69 GPRESSURE: 40118000 -218.934 22.0257 140.017 -146.341 540.619 83.2459 159.466 184.465 638.975 PRESSAVG: 40118000 34.6096 47.0846 -14.2405 47.0846 -47.0998 -19.2288 -14.2405 -19.2288 10.1526 GPRESSAVG: 40118000 32.9029 47.3766 -12.6226 46.8885 -47.7381 -19.3563 -15.2734 -20.4448 10.4102 TIMING: 40118000 CPU: 13234.8, 0.00930909/step Wall: 13234.8, 0.00930909/step, 25.5534 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40118000 1867.0326 10446.7746 6847.7767 94.8548 -81365.4133 548.8735 0.0000 0.0000 24487.8533 -37072.2478 311.1948 -61560.1011 -36905.2237 310.4633 314.4046 320.2198 349828.7310 -0.7792 -1.4750 PRESSURE: 40118500 -495.272 319.894 -139.895 319.894 -254.521 -10.5947 -139.895 -10.5947 107.168 GPRESSURE: 40118500 -370.56 80.7797 -70.9855 187.565 -250.671 46.1962 -5.74931 -19.3155 33.8657 PRESSAVG: 40118500 26.3725 -39.0493 -27.0186 -39.0493 37.2724 -24.5029 -27.0186 -24.5029 22.279 GPRESSAVG: 40118500 27.6361 -42.3385 -25.4835 -37.7731 35.5347 -24.734 -28.1472 -27.0252 19.9734 TIMING: 40118500 CPU: 13239.4, 0.00924285/step Wall: 13239.4, 0.00924285/step, 25.3703 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40118500 1974.9299 10439.1378 6867.1451 86.7248 -81258.7972 370.4489 0.0000 0.0000 24276.3007 -37244.1100 308.5064 -61520.4107 -37068.2605 309.5879 -214.2082 -195.7884 350167.7365 28.6413 27.7147 PRESSURE: 40119000 87.5893 12.5642 365.857 12.5642 -301.534 -62.6471 365.857 -62.6471 54.4806 GPRESSURE: 40119000 196.264 -33.6689 403.095 -141.076 -407.011 -1.11503 330.518 -175.611 128.167 PRESSAVG: 40119000 -14.632 14.0335 -58.9421 14.0335 -12.0554 -1.99246 -58.9421 -1.99246 19.2935 GPRESSAVG: 40119000 -15.4552 13.1783 -59.8892 17.0301 -13.1735 -0.529855 -59.836 -5.13628 20.5966 TIMING: 40119000 CPU: 13244, 0.00926047/step Wall: 13244, 0.00926047/step, 25.4174 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40119000 1882.3650 10577.6801 6889.2272 82.7322 -81188.1490 389.3157 0.0000 0.0000 24164.4892 -37202.3396 307.0855 -61366.8288 -37016.6792 308.5284 -53.1548 -27.5268 350952.6575 -2.4646 -2.6773 LDB: ============= START OF LOAD BALANCING ============== 13249.3 LDB: ============== END OF LOAD BALANCING =============== 13249.3 LDB: =============== DONE WITH MIGRATION ================ 13249.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13249.6 LDB: Largest compute 1184 load 0.043271 is 13.1% of average load 0.329091 LDB: Average compute 0.011229 is 3.4% of average load 0.329091 LDB: TIME 13249.6 LOAD: AVG 0.329091 MAX 0.362049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13249.6 LOAD: AVG 0.329091 MAX 0.362049 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13249.6 LOAD: AVG 0.329091 MAX 0.346759 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13249.6 LDB: =============== DONE WITH MIGRATION ================ 13249.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40119500 208.073 -192.44 141.257 -192.44 84.1013 319.789 141.257 319.789 446.449 GPRESSURE: 40119500 335.299 -252.299 119.915 -176.521 35.9945 351.887 140.561 376.215 419.193 PRESSAVG: 40119500 28.1428 -33.4657 45.27 -33.4657 -17.0873 -44.0533 45.27 -44.0533 -8.42608 GPRESSAVG: 40119500 26.942 -32.6608 43.3887 -34.1027 -15.4546 -42.8888 47.3691 -44.2868 -7.99988 TIMING: 40119500 CPU: 13248.7, 0.00932608/step Wall: 13248.7, 0.00932608/step, 25.5962 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40119500 1941.4986 10351.6351 6853.6218 80.3545 -81570.4017 735.3340 0.0000 0.0000 24486.1963 -37121.7616 311.1738 -61607.9579 -36937.1592 309.4928 246.2078 263.4955 350944.8017 0.8765 1.1625 WRITING COORDINATES TO DCD FILE AT STEP 40120000 WRITING COORDINATES TO RESTART FILE AT STEP 40120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40120000 192.298 64.1631 241.822 64.1631 -310.405 403.505 241.822 403.505 -209.674 GPRESSURE: 40120000 265.917 -113.188 69.7745 79.5444 -184.395 413.78 232.138 149.257 -252.515 PRESSAVG: 40120000 9.80525 7.42842 4.89394 7.42842 22.3109 -51.0749 4.89394 -51.0749 8.84235 GPRESSAVG: 40120000 8.69383 7.42773 2.96437 8.52196 20.3974 -49.7897 7.82525 -49.9075 8.41731 TIMING: 40120000 CPU: 13253.3, 0.00926554/step Wall: 13253.3, 0.00926555/step, 25.4288 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40120000 1898.7375 10473.3209 6901.2950 99.8428 -81405.2536 701.1807 0.0000 0.0000 24238.0720 -37092.8047 308.0206 -61330.8767 -36928.7049 310.4158 -109.2606 -56.9978 350740.7624 13.6528 12.5029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40120000 PRESSURE: 40120500 648.781 124.763 -214.736 124.763 -199.985 -1.76235 -214.736 -1.76235 -42.2157 GPRESSURE: 40120500 554.095 -25.509 -163.346 261.914 -110.079 65.1337 -141 -102.566 53.2056 PRESSAVG: 40120500 50.9915 34.3913 -16.3867 34.3913 -54.0811 -30.5084 -16.3867 -30.5084 13.1356 GPRESSAVG: 40120500 50.7544 33.1097 -16.6983 33.9443 -54.3698 -29.8919 -15.8062 -30.6937 12.9174 TIMING: 40120500 CPU: 13257.9, 0.0092718/step Wall: 13257.9, 0.0092718/step, 25.4446 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40120500 1967.3233 10320.3021 6893.7534 96.0144 -81800.8220 892.4581 0.0000 0.0000 24414.0481 -37216.9226 310.2569 -61630.9707 -37049.9969 309.8062 135.5265 165.7405 351172.2039 3.3486 3.1007 LDB: ============= START OF LOAD BALANCING ============== 13264.1 LDB: ============== END OF LOAD BALANCING =============== 13264.1 LDB: =============== DONE WITH MIGRATION ================ 13264.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13264.5 LDB: Largest compute 798 load 0.043244 is 13.2% of average load 0.328282 LDB: Average compute 0.011233 is 3.4% of average load 0.328282 LDB: TIME 13264.5 LOAD: AVG 0.328282 MAX 0.358029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13264.5 LOAD: AVG 0.328282 MAX 0.358029 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13264.5 LOAD: AVG 0.328282 MAX 0.345376 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13264.5 LDB: =============== DONE WITH MIGRATION ================ 13264.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40121000 -232.102 302.605 -291.204 302.605 59.3834 -400.66 -291.204 -400.66 -475.661 GPRESSURE: 40121000 -294.116 13.577 -302.726 203.528 109.403 -242.235 -280.665 -171.465 -411.029 PRESSAVG: 40121000 79.3718 40.0549 5.78708 40.0549 -14.7383 -16.259 5.78708 -16.259 -10.4164 GPRESSAVG: 40121000 78.9117 37.8507 5.4397 37.9696 -12.9279 -17.6136 6.16949 -15.7448 -10.4008 TIMING: 40121000 CPU: 13262.6, 0.00931459/step Wall: 13262.6, 0.00931459/step, 25.5608 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40121000 1938.8829 10538.8901 6919.0555 84.5390 -81530.3576 525.4989 0.0000 0.0000 24381.7783 -37141.7129 309.8468 -61523.4912 -36964.3146 309.2014 -216.1265 -198.5809 349941.5114 18.0724 18.5277 PRESSURE: 40121500 -212.845 462.01 -205.744 462.01 352.36 -57.6801 -205.744 -57.6801 -176.191 GPRESSURE: 40121500 -165.889 311.203 -176.903 382.483 316.317 -14.4286 -155.804 113.474 -146.362 PRESSAVG: 40121500 -18.4294 18.0047 -57.4006 18.0047 -18.7656 -12.2066 -57.4006 -12.2066 -18.3417 GPRESSAVG: 40121500 -18.2942 17.0823 -55.8043 17.1954 -18.5091 -11.5399 -59.4249 -10.8646 -17.5646 TIMING: 40121500 CPU: 13267.3, 0.00931509/step Wall: 13267.3, 0.00931509/step, 25.5609 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40121500 1900.0985 10538.8657 6929.7846 81.8483 -81652.8779 705.2291 0.0000 0.0000 24356.1345 -37140.9172 309.5209 -61497.0517 -36954.6816 309.3268 -12.2254 1.3554 350770.1019 -18.5122 -18.1226 PRESSURE: 40122000 15.9487 13.4431 123.657 13.4431 -165.846 0.960264 123.657 0.960264 -69.5756 GPRESSURE: 40122000 -57.9915 59.607 244.441 59.4454 -160.145 113.993 188.456 62.2666 -5.91999 PRESSAVG: 40122000 79.1422 2.63047 -7.73655 2.63047 -83.3622 -24.9641 -7.73655 -24.9641 -3.07999 GPRESSAVG: 40122000 80.0104 3.15416 -9.30866 4.11534 -84.3705 -23.9358 -6.64792 -26.8836 -4.54428 TIMING: 40122000 CPU: 13271.9, 0.00925336/step Wall: 13271.9, 0.00925336/step, 25.3902 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40122000 1905.4795 10627.7322 6898.0057 94.0860 -81396.1870 501.2792 0.0000 0.0000 24282.7128 -37086.8917 308.5879 -61369.6044 -36914.7488 309.6122 -73.1575 -74.6854 351353.2851 -2.4333 -2.9681 PRESSURE: 40122500 -320.213 20.0314 30.7222 20.0314 -515.002 221.694 30.7222 221.694 148.392 GPRESSURE: 40122500 -295.092 50.1396 53.3385 11.2925 -477.576 282.388 11.8106 26.816 110.133 PRESSAVG: 40122500 -41.8505 57.753 21.1001 57.753 -15.5744 4.85563 21.1001 4.85563 -24.6672 GPRESSAVG: 40122500 -41.2284 58.2926 21.1405 54.0727 -15.1805 5.15679 19.2746 4.5461 -24.82 TIMING: 40122500 CPU: 13276.5, 0.00924672/step Wall: 13276.5, 0.00924672/step, 25.3707 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40122500 1962.3165 10326.5965 6947.4457 94.9354 -81320.8406 611.2376 0.0000 0.0000 24269.1145 -37109.1944 308.4151 -61378.3090 -36933.7854 309.9400 -228.9408 -220.8453 350804.0242 -27.3640 -27.0763 LDB: ============= START OF LOAD BALANCING ============== 13279 LDB: ============== END OF LOAD BALANCING =============== 13279 LDB: =============== DONE WITH MIGRATION ================ 13279 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13279.3 LDB: Largest compute 1884 load 0.042832 is 13.0% of average load 0.329827 LDB: Average compute 0.011244 is 3.4% of average load 0.329827 LDB: TIME 13279.3 LOAD: AVG 0.329827 MAX 0.361845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13279.3 LOAD: AVG 0.329827 MAX 0.361845 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13279.3 LOAD: AVG 0.329827 MAX 0.347405 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13279.3 LDB: =============== DONE WITH MIGRATION ================ 13279.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40123000 197.337 -169.997 22.2979 -169.997 -203.801 -114.299 22.2979 -114.299 71.3032 GPRESSURE: 40123000 302.734 -93.1125 76.3748 -292.119 -245.757 -10.089 -13.5653 -112.33 -3.62222 PRESSAVG: 40123000 64.8516 31.659 44.2379 31.659 -34.4247 45.0524 44.2379 45.0524 30.5565 GPRESSAVG: 40123000 65.4843 33.7963 43.9555 32.2087 -35.3192 46.0637 46.3626 47.0986 29.7533 TIMING: 40123000 CPU: 13281.2, 0.0093061/step Wall: 13281.2, 0.0093061/step, 25.5323 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40123000 1978.3815 10459.4935 6852.4966 82.9346 -81415.9694 652.6772 0.0000 0.0000 24552.0436 -36837.9424 312.0106 -61389.9860 -36666.0816 310.5802 21.6128 17.7850 350671.8691 20.3278 19.9728 PRESSURE: 40123500 -251.277 72.2276 285.854 72.2276 -102.738 -169.748 285.854 -169.748 542.705 GPRESSURE: 40123500 -298.075 -133.818 335.08 140.189 43.9096 -124.5 132.373 -43.7916 492.714 PRESSAVG: 40123500 134.568 3.69545 63.0861 3.69545 -119.367 71.5922 63.0861 71.5922 14.9155 GPRESSAVG: 40123500 136.495 1.72285 62.2002 4.46701 -118.42 71.7825 61.095 69.7124 15.7728 TIMING: 40123500 CPU: 13285.8, 0.00933106/step Wall: 13285.8, 0.00933106/step, 25.5995 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40123500 1946.7039 10501.7094 6856.8086 91.7035 -81400.5917 693.1681 0.0000 0.0000 24547.6019 -36762.8962 311.9541 -61310.4981 -36594.8848 311.4030 62.8966 79.5163 350087.7751 10.0389 11.2826 PRESSURE: 40124000 147.806 -342.178 -155.251 -342.178 72.2645 273.706 -155.251 273.706 308.256 GPRESSURE: 40124000 166.001 -405.402 -236.899 -113.239 113.579 166.253 12.6262 268.148 309.364 PRESSAVG: 40124000 96.0998 -17.5838 -12.659 -17.5838 -7.72782 114.767 -12.659 114.767 17.3858 GPRESSAVG: 40124000 96.702 -16.5286 -13.8244 -15.1502 -7.6675 114.46 -12.956 113.994 16.6083 TIMING: 40124000 CPU: 13290.5, 0.00940865/step Wall: 13290.5, 0.00940865/step, 25.8111 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40124000 1967.9036 10494.0852 6884.3502 81.5005 -81573.6780 815.9197 0.0000 0.0000 24482.5446 -36847.3742 311.1274 -61329.9188 -36673.2440 311.1738 176.1088 196.3147 348767.7651 35.2526 35.2143 LDB: ============= START OF LOAD BALANCING ============== 13293.9 LDB: ============== END OF LOAD BALANCING =============== 13293.9 LDB: =============== DONE WITH MIGRATION ================ 13293.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13294.3 LDB: Largest compute 3310 load 0.040583 is 12.3% of average load 0.330623 LDB: Average compute 0.011306 is 3.4% of average load 0.330623 LDB: TIME 13294.3 LOAD: AVG 0.330623 MAX 0.371433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13294.3 LOAD: AVG 0.330623 MAX 0.371433 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13294.3 LOAD: AVG 0.330623 MAX 0.348337 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13294.3 LDB: =============== DONE WITH MIGRATION ================ 13294.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40124500 -130.153 -140.44 444.698 -140.44 -436.529 -37.5841 444.698 -37.5841 -415.21 GPRESSURE: 40124500 -92.5903 -80.0148 355.468 -99.7806 -443.065 -94.5035 467.339 215.921 -385.987 PRESSAVG: 40124500 66.3454 -37.7469 7.26461 -37.7469 -37.448 19.4945 7.26461 19.4945 4.25118 GPRESSAVG: 40124500 65.5733 -38.9985 7.28703 -38.76 -37.7091 18.2993 7.5093 19.4198 5.34088 TIMING: 40124500 CPU: 13295.2, 0.00932964/step Wall: 13295.2, 0.00932964/step, 25.593 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40124500 1882.8891 10546.6493 6885.3944 103.7262 -81307.7049 460.9458 0.0000 0.0000 24444.9854 -36983.1147 310.6501 -61428.1001 -36797.8344 311.2452 -327.2977 -307.2141 350384.2484 11.0495 11.0683 WRITING COORDINATES TO DCD FILE AT STEP 40125000 WRITING COORDINATES TO RESTART FILE AT STEP 40125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40125000 -111.334 148.832 94.0775 148.832 160.15 -4.39485 94.0775 -4.39485 -518.029 GPRESSURE: 40125000 36.6376 273.902 84.3271 93.5154 34.632 74.4872 53.0652 -59.649 -451.157 PRESSAVG: 40125000 76.529 -0.439345 45.8711 -0.439345 -59.0645 -10.8328 45.8711 -10.8328 -6.02428 GPRESSAVG: 40125000 75.5222 -2.16449 47.328 -1.32913 -60.1223 -8.77196 45.2616 -12.2585 -6.9202 TIMING: 40125000 CPU: 13299.9, 0.00937828/step Wall: 13299.9, 0.00937828/step, 25.7251 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40125000 1940.4982 10422.2332 6888.0139 94.0429 -81710.2690 687.1077 0.0000 0.0000 24303.0356 -37375.3375 308.8461 -61678.3731 -37204.9975 310.2691 -156.4044 -126.6292 349458.7964 3.8134 2.8266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40125000 PRESSURE: 40125500 754.671 -47.8756 347.982 -47.8756 45.0149 -21.1129 347.982 -21.1129 -268.671 GPRESSURE: 40125500 765.272 31.0465 214.601 16.4041 44.1294 43.2647 342.49 -120.021 -268.259 PRESSAVG: 40125500 68.5029 25.0603 6.3112 25.0603 -58.7374 -8.40264 6.3112 -8.40264 -20.6391 GPRESSAVG: 40125500 67.9819 24.0489 5.20971 24.534 -58.1117 -9.88096 6.50442 -8.39165 -21.5715 TIMING: 40125500 CPU: 13304.6, 0.00934876/step Wall: 13304.6, 0.00934876/step, 25.6429 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40125500 1897.3173 10482.2798 6889.4741 95.0694 -81679.5704 747.1845 0.0000 0.0000 24061.5535 -37506.6916 305.7774 -61568.2451 -37332.7840 309.2337 177.0052 180.3809 349388.5791 -3.6246 -3.9004 LDB: ============= START OF LOAD BALANCING ============== 13308.9 LDB: ============== END OF LOAD BALANCING =============== 13308.9 LDB: =============== DONE WITH MIGRATION ================ 13308.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13309.3 LDB: Largest compute 3020 load 0.040948 is 12.4% of average load 0.329704 LDB: Average compute 0.011258 is 3.4% of average load 0.329704 LDB: TIME 13309.3 LOAD: AVG 0.329704 MAX 0.358272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13309.3 LOAD: AVG 0.329704 MAX 0.358272 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13309.3 LOAD: AVG 0.329704 MAX 0.347197 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13309.3 LDB: =============== DONE WITH MIGRATION ================ 13309.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40126000 545.985 108.446 -108.885 108.446 -230.693 -66.9938 -108.885 -66.9938 -358.32 GPRESSURE: 40126000 478.314 145.739 -105.794 91.8655 -113.629 -197.031 -227.09 -226.944 -392.801 PRESSAVG: 40126000 81.6182 -3.64337 -5.7205 -3.64337 -34.4583 7.83655 -5.7205 7.83655 7.17347 GPRESSAVG: 40126000 80.7275 -4.79366 -3.99785 -1.55095 -35.4924 7.05908 -4.13898 8.28845 8.0801 TIMING: 40126000 CPU: 13309.3, 0.00941226/step Wall: 13309.3, 0.00941226/step, 25.8157 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40126000 1859.4545 10540.3328 6852.0935 90.8467 -81519.2047 642.2786 0.0000 0.0000 24557.6884 -36976.5102 312.0823 -61534.1986 -36806.8011 309.2721 -14.3428 -9.3720 350044.5409 18.1111 17.7717 PRESSURE: 40126500 384.876 -219.35 -124.657 -219.35 162.688 -237.987 -124.657 -237.987 -89.3499 GPRESSURE: 40126500 408.647 -141.356 -113.45 -176.194 98.0012 -26.2212 -19.39 -233.133 -76.5953 PRESSAVG: 40126500 58.39 -34.2998 23.6533 -34.2998 -44.5475 -14.4233 23.6533 -14.4233 15.3797 GPRESSAVG: 40126500 58.2848 -36.8369 22.8611 -33.083 -45.0299 -13.3435 22.8654 -15.046 14.8549 TIMING: 40126500 CPU: 13313.9, 0.00932461/step Wall: 13313.9, 0.00932461/step, 25.574 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40126500 1902.7787 10567.1076 6867.5398 93.2327 -81395.7565 766.0916 0.0000 0.0000 24429.8839 -36769.1222 310.4581 -61199.0061 -36592.8468 311.0655 152.7381 143.3511 350691.5587 9.7408 9.3699 PRESSURE: 40127000 -137.062 337.254 23.2361 337.254 42.9783 204.124 23.2361 204.124 -419.005 GPRESSURE: 40127000 25.9518 415.292 99.9179 243.529 -23.5534 240.181 63.6746 151.598 -423.508 PRESSAVG: 40127000 39.842 14.986 12.2959 14.986 -12.5468 14.5911 12.2959 14.5911 -5.51461 GPRESSAVG: 40127000 38.2836 14.8971 11.7514 15.4682 -11.598 12.9738 11.5318 15.8974 -5.74361 TIMING: 40127000 CPU: 13318.6, 0.00932405/step Wall: 13318.6, 0.00932405/step, 25.5712 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40127000 1879.5909 10487.0854 6812.2364 88.0124 -81175.6732 642.0233 0.0000 0.0000 24388.5858 -36878.1390 309.9333 -61266.7248 -36697.0371 310.8043 -171.0293 -140.3697 351155.0942 7.2602 6.9807 LDB: ============= START OF LOAD BALANCING ============== 13323.9 LDB: ============== END OF LOAD BALANCING =============== 13323.9 LDB: =============== DONE WITH MIGRATION ================ 13323.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13324.2 LDB: Largest compute 3310 load 0.041828 is 12.7% of average load 0.328373 LDB: Average compute 0.011231 is 3.4% of average load 0.328373 LDB: TIME 13324.2 LOAD: AVG 0.328373 MAX 0.361606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13324.2 LOAD: AVG 0.328373 MAX 0.361606 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13324.2 LOAD: AVG 0.328373 MAX 0.346173 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13324.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13324.2 PRESSURE: 40127500 -57.4276 297.454 571.717 297.454 -25.5155 -130.451 571.717 -130.451 -312.792 GPRESSURE: 40127500 -92.7906 303.586 589.128 290.582 38.1509 -182.611 314.325 12.8449 -247.686 PRESSAVG: 40127500 22.7547 56.7933 5.99179 56.7933 -6.44232 -4.98805 5.99179 -4.98805 20.1123 GPRESSAVG: 40127500 22.9548 57.3258 8.65165 55.995 -7.57978 -4.84378 2.30867 -5.37829 18.1871 TIMING: 40127500 CPU: 13323.3, 0.00940252/step Wall: 13323.3, 0.00940252/step, 25.7851 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40127500 1886.9764 10363.4460 6857.6704 80.1500 -81085.6725 575.7299 0.0000 0.0000 24589.9958 -36731.7039 312.4929 -61321.6998 -36550.2421 310.7913 -131.9119 -100.7752 349410.5686 12.1416 11.1874 PRESSURE: 40128000 -456.556 181.188 168.882 181.188 -520.413 -283.688 168.882 -283.688 -455.379 GPRESSURE: 40128000 -343.886 155.443 216.174 124.376 -444.024 -412.083 242.69 -111.596 -560.702 PRESSAVG: 40128000 90.7057 -0.0313935 70.4179 -0.0313935 -69.8719 -68.5108 70.4179 -68.5108 12.9917 GPRESSAVG: 40128000 92.8729 -0.191059 69.459 -2.44773 -70.4689 -69.8911 71.3392 -67.589 11.9782 TIMING: 40128000 CPU: 13327.9, 0.00930951/step Wall: 13327.9, 0.00930951/step, 25.5288 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40128000 1905.4930 10575.6870 6836.3527 91.0178 -80967.0902 390.5345 0.0000 0.0000 24562.6438 -36605.3613 312.1453 -61168.0051 -36430.7645 311.2401 -477.4492 -449.5373 351546.2135 11.2752 11.4607 PRESSURE: 40128500 -333.966 -6.51975 195.622 -6.51975 -277.098 -188.322 195.622 -188.322 -251.843 GPRESSURE: 40128500 -236.168 153.199 140.309 109.191 -252.047 -275.108 256.588 -193.099 -330.2 PRESSAVG: 40128500 82.6645 -8.22848 18.797 -8.22848 -67.7401 -60.1106 18.797 -60.1106 18.4292 GPRESSAVG: 40128500 82.7685 -8.05569 17.9847 -6.67661 -68.2161 -60.1631 18.3467 -62.2246 17.9915 TIMING: 40128500 CPU: 13332.6, 0.00933862/step Wall: 13332.6, 0.00933862/step, 25.6073 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40128500 1910.2574 10425.2741 6850.6959 93.3795 -81115.5057 478.8705 0.0000 0.0000 24629.5440 -36727.4844 312.9955 -61357.0283 -36544.7598 312.8622 -287.6355 -272.8050 352215.5768 11.1179 10.8479 LDB: ============= START OF LOAD BALANCING ============== 13338.8 LDB: ============== END OF LOAD BALANCING =============== 13338.8 LDB: =============== DONE WITH MIGRATION ================ 13338.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13339.1 LDB: Largest compute 1184 load 0.041833 is 12.7% of average load 0.328398 LDB: Average compute 0.011233 is 3.4% of average load 0.328398 LDB: TIME 13339.1 LOAD: AVG 0.328398 MAX 0.349049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13339.1 LOAD: AVG 0.328398 MAX 0.349049 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13339.1 LOAD: AVG 0.328398 MAX 0.346003 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13339.1 LDB: =============== DONE WITH MIGRATION ================ 13339.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40129000 370.326 25.9638 120.876 25.9638 558.804 -144.124 120.876 -144.124 156.557 GPRESSURE: 40129000 426.597 141.891 88.9008 -53.7531 580.524 -115.763 -42.7527 -198.422 160.655 PRESSAVG: 40129000 43.3198 24.989 -13.1355 24.989 0.461483 -57.5598 -13.1355 -57.5598 -10.73 GPRESSAVG: 40129000 41.8354 24.4158 -11.833 23.15 1.05248 -57.779 -13.3812 -55.2711 -12.0005 TIMING: 40129000 CPU: 13337.2, 0.00925122/step Wall: 13337.2, 0.00925122/step, 25.3663 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40129000 1936.9520 10466.0333 6853.7990 92.3887 -81415.8284 632.6848 0.0000 0.0000 24183.6529 -37250.3177 307.3290 -61433.9706 -37073.2258 310.3620 361.8956 389.2585 351131.0386 11.0171 10.2958 PRESSURE: 40129500 -5.38689 118.758 127.245 118.758 -516.516 64.349 127.245 64.349 -544.219 GPRESSURE: 40129500 113.279 194.112 69.4136 13.626 -553.719 75.3453 -44.4273 6.71508 -581.807 PRESSAVG: 40129500 17.5559 -47.4543 36.5118 -47.4543 -39.2406 -27.7249 36.5118 -27.7249 -1.13514 GPRESSAVG: 40129500 16.6819 -48.1415 36.7231 -46.8141 -38.6572 -28.217 36.8642 -25.2916 -0.941951 TIMING: 40129500 CPU: 13341.9, 0.00923169/step Wall: 13341.9, 0.00923169/step, 25.3115 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40129500 1941.9772 10538.2057 6809.3825 91.1719 -81320.2826 656.9119 0.0000 0.0000 24557.9951 -36724.6381 312.0862 -61282.6333 -36541.7609 311.0404 -355.3740 -340.7488 351972.6207 -7.6066 -7.6391 WRITING COORDINATES TO DCD FILE AT STEP 40130000 WRITING COORDINATES TO RESTART FILE AT STEP 40130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40130000 -67.1843 -266.589 307.145 -266.589 -363.993 118.757 307.145 118.757 -375.124 GPRESSURE: 40130000 97.9874 -391.218 270.671 -68.0347 -388.43 162.904 293.88 26.9066 -469.287 PRESSAVG: 40130000 61.4865 45.3466 37.355 45.3466 -66.4257 0.496342 37.355 0.496342 39.061 GPRESSAVG: 40130000 62.2755 45.1089 36.5041 43.9081 -64.8381 1.12236 35.721 -0.935317 39.203 TIMING: 40130000 CPU: 13346.5, 0.00930675/step Wall: 13346.5, 0.00930675/step, 25.516 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40130000 1967.9868 10546.9267 6830.1727 86.8576 -81343.5313 694.7265 0.0000 0.0000 24482.3577 -36734.5034 311.1250 -61216.8610 -36560.4801 311.7130 -268.7672 -253.2434 351911.2051 11.3739 12.2135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40130000 PRESSURE: 40130500 367.764 -304.316 -123.5 -304.316 423.338 9.55481 -123.5 9.55481 517.754 GPRESSURE: 40130500 377.267 -178.3 -38.1071 -173.669 527.645 97.8684 -157.676 50.4191 431.445 PRESSAVG: 40130500 95.8305 -20.834 28.5848 -20.834 -96.4947 -30.0496 28.5848 -30.0496 -3.68152 GPRESSAVG: 40130500 96.0082 -21.1961 28.5702 -20.3099 -94.3762 -29.3161 29.6236 -28.6995 -5.06325 TIMING: 40130500 CPU: 13351.1, 0.00928614/step Wall: 13351.1, 0.00928614/step, 25.4582 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40130500 1985.3625 10429.1069 6812.0891 97.4138 -81333.2253 815.6205 0.0000 0.0000 24610.0517 -36583.5809 312.7477 -61193.6325 -36402.4928 313.0333 436.2854 445.4522 349876.4884 -1.4486 -1.1438 LDB: ============= START OF LOAD BALANCING ============== 13353.6 LDB: ============== END OF LOAD BALANCING =============== 13353.6 LDB: =============== DONE WITH MIGRATION ================ 13353.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13354 LDB: Largest compute 832 load 0.043687 is 13.3% of average load 0.328321 LDB: Average compute 0.011243 is 3.4% of average load 0.328321 LDB: TIME 13354 LOAD: AVG 0.328321 MAX 0.353028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13354 LOAD: AVG 0.328321 MAX 0.353028 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13354 LOAD: AVG 0.328321 MAX 0.346174 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13354 LDB: =============== DONE WITH MIGRATION ================ 13354 Info: useSync: 1 useProxySync: 0 PRESSURE: 40131000 140.518 384.055 -412.825 384.055 96.4562 -226.284 -412.825 -226.284 168.511 GPRESSURE: 40131000 261.314 224.512 -336.957 143.36 196.372 -304.285 -445.821 -143.336 47.9615 PRESSAVG: 40131000 20.1041 -55.9001 68.1591 -55.9001 -63.3338 -32.3781 68.1591 -32.3781 -35.033 GPRESSAVG: 40131000 19.6478 -56.383 67.7401 -57.1008 -66.1311 -32.7357 66.4264 -31.7651 -33.9261 TIMING: 40131000 CPU: 13355.8, 0.00932603/step Wall: 13355.8, 0.00932603/step, 25.5663 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40131000 1872.7360 10367.4851 6852.6005 89.7904 -81522.8576 685.8768 0.0000 0.0000 24495.9969 -37158.3718 311.2983 -61654.3687 -36968.9203 311.4242 135.1618 168.5492 350912.1200 -26.0876 -26.8032 PRESSURE: 40131500 97.1143 216.249 98.0627 216.249 36.8244 -414.579 98.0627 -414.579 -63.9 GPRESSURE: 40131500 56.5085 227.607 101.684 92.5943 14.8882 -363.241 53.5421 -406.705 75.2702 PRESSAVG: 40131500 14.2016 -20.2413 -16.7236 -20.2413 -45.2378 26.6946 -16.7236 26.6946 13.9363 GPRESSAVG: 40131500 13.8802 -19.4398 -15.9402 -20.4443 -42.5458 26.0635 -15.4866 25.4615 14.5412 TIMING: 40131500 CPU: 13360.5, 0.00932026/step Wall: 13360.5, 0.00932026/step, 25.5492 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40131500 1917.2553 10451.6449 6843.3229 85.2739 -81477.3400 657.9904 0.0000 0.0000 24583.8411 -36938.0116 312.4147 -61521.8526 -36758.1994 310.3461 23.3462 48.8890 350038.5553 -5.7000 -4.7081 PRESSURE: 40132000 648.475 -183.31 152.786 -183.31 262.969 -135.164 152.786 -135.164 -19.4786 GPRESSURE: 40132000 581.748 -63.3089 142.399 -261.946 257.186 27.7917 -12.3156 -111.856 83.6589 PRESSAVG: 40132000 116.936 -68.6608 5.78009 -68.6608 -86.0355 -31.904 5.78009 -31.904 -9.79755 GPRESSAVG: 40132000 115.538 -69.6457 5.33395 -68.6695 -85.4308 -30.9245 4.98554 -31.5328 -10.596 TIMING: 40132000 CPU: 13365.1, 0.00930902/step Wall: 13365.1, 0.00930902/step, 25.5171 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40132000 1838.6887 10402.7534 6884.4485 92.2740 -81567.5252 791.8049 0.0000 0.0000 24293.0770 -37264.4787 308.7196 -61557.5557 -37090.7047 310.0779 297.3218 307.5311 350594.9993 7.0342 6.5038 LDB: ============= START OF LOAD BALANCING ============== 13368.5 LDB: ============== END OF LOAD BALANCING =============== 13368.5 LDB: =============== DONE WITH MIGRATION ================ 13368.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13368.9 LDB: Largest compute 898 load 0.042313 is 12.8% of average load 0.329492 LDB: Average compute 0.011249 is 3.4% of average load 0.329492 LDB: TIME 13368.9 LOAD: AVG 0.329492 MAX 0.362462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13368.9 LOAD: AVG 0.329492 MAX 0.362462 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13368.9 LOAD: AVG 0.329492 MAX 0.346742 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13368.9 LDB: =============== DONE WITH MIGRATION ================ 13368.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40132500 -391.534 -226.534 85.6633 -226.534 -112.347 -108.308 85.6633 -108.308 -235.659 GPRESSURE: 40132500 -364.153 -182.865 61.0329 -318.77 -94.1534 33.4244 -6.71776 -193.004 -212.022 PRESSAVG: 40132500 -24.9476 -34.7637 -22.0907 -34.7637 2.57218 12.1982 -22.0907 12.1982 -11.943 GPRESSAVG: 40132500 -25.7224 -35.7795 -20.1842 -37.1137 3.33753 13.1604 -22.0014 11.2059 -10.1509 TIMING: 40132500 CPU: 13369.8, 0.0093371/step Wall: 13369.8, 0.0093371/step, 25.5927 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40132500 1880.5629 10336.0797 6895.6625 86.2216 -81238.9495 495.0484 0.0000 0.0000 24471.3296 -37074.0448 310.9848 -61545.3744 -36900.0813 308.9313 -246.5134 -223.4427 350089.7628 -11.4395 -10.8452 PRESSURE: 40133000 342.676 184.016 51.9185 184.016 -401.278 -49.9028 51.9185 -49.9028 -331.736 GPRESSURE: 40133000 208.83 254.874 60.3823 56.9294 -319.848 -28.1829 157.364 130.06 -303.173 PRESSAVG: 40133000 30.1269 -41.0242 29.868 -41.0242 -47.1842 -21.993 29.868 -21.993 -1.95686 GPRESSAVG: 40133000 32.5354 -41.9502 29.3685 -39.4817 -49.9233 -21.6377 30.1311 -21.687 -3.5172 TIMING: 40133000 CPU: 13374.5, 0.00933367/step Wall: 13374.5, 0.00933367/step, 25.582 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40133000 1922.1263 10382.7920 6877.4388 90.4826 -81696.4729 739.4799 0.0000 0.0000 24450.6818 -37233.4715 310.7224 -61684.1533 -37057.5431 309.3911 -130.1126 -138.0635 350017.1765 -6.3381 -6.9684 PRESSURE: 40133500 217.49 8.54903 -157.914 8.54903 -245.324 34.0075 -157.914 34.0075 172.147 GPRESSURE: 40133500 150.068 -77.0945 -173.823 -65.7084 -67.6124 124.27 -210.473 -11.3216 129.147 PRESSAVG: 40133500 120.143 12.5723 32.916 12.5723 -78.8765 -51.6185 32.916 -51.6185 -12.9485 GPRESSAVG: 40133500 119.603 12.5567 31.9775 12.1608 -77.7904 -52.1159 31.4289 -47.8601 -13.3714 TIMING: 40133500 CPU: 13379.1, 0.00933414/step Wall: 13379.1, 0.00933415/step, 25.582 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40133500 1874.4168 10436.7989 6857.8809 86.1221 -81565.6044 676.4478 0.0000 0.0000 24377.9958 -37255.9421 309.7987 -61633.9379 -37074.9596 310.1010 48.1042 70.5343 350676.7609 9.4392 9.4805 LDB: ============= START OF LOAD BALANCING ============== 13383.5 LDB: ============== END OF LOAD BALANCING =============== 13383.5 LDB: =============== DONE WITH MIGRATION ================ 13383.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13383.8 LDB: Largest compute 1184 load 0.041594 is 12.6% of average load 0.329157 LDB: Average compute 0.011272 is 3.4% of average load 0.329157 LDB: TIME 13383.8 LOAD: AVG 0.329157 MAX 0.363337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13383.8 LOAD: AVG 0.329157 MAX 0.363337 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13383.8 LOAD: AVG 0.329157 MAX 0.346927 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13383.8 LDB: =============== DONE WITH MIGRATION ================ 13383.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40134000 20.0264 -206.811 113.964 -206.811 194.022 -81.426 113.964 -81.426 160.245 GPRESSURE: 40134000 1.22787 -201.749 -37.6239 -488.612 176.769 -128.259 272.438 62.599 237.281 PRESSAVG: 40134000 65.1806 -13.9983 -6.10711 -13.9983 -22.3599 -23.3134 -6.10711 -23.3134 13.6504 GPRESSAVG: 40134000 65.7455 -12.9694 -7.00823 -15.6464 -20.3605 -23.8138 -7.18797 -21.46 13.5406 TIMING: 40134000 CPU: 13383.8, 0.00931965/step Wall: 13383.8, 0.00931965/step, 25.541 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40134000 1907.6016 10461.2830 6906.4728 85.3519 -81741.8479 770.0453 0.0000 0.0000 24505.0084 -37106.0849 311.4128 -61611.0933 -36929.8431 310.1504 124.7644 138.4261 349222.7800 18.8237 19.6418 PRESSURE: 40134500 646.917 -136.471 -261.828 -136.471 110.102 580.966 -261.828 580.966 81.3961 GPRESSURE: 40134500 459.541 -13.3307 -381.048 -34.4026 163.556 618.069 -113.522 558.294 242.604 PRESSAVG: 40134500 -17.7066 -79.876 22.6631 -79.876 -3.31922 -21.4822 22.6631 -21.4822 -11.1322 GPRESSAVG: 40134500 -17.9131 -77.7341 22.7694 -78.6726 -4.17406 -22.2961 22.8399 -21.9782 -12.5632 TIMING: 40134500 CPU: 13388.4, 0.00923075/step Wall: 13388.4, 0.00923075/step, 25.2961 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40134500 1921.0955 10520.0161 6860.0043 89.3166 -81721.4810 718.6497 0.0000 0.0000 24316.3595 -37296.0393 309.0155 -61612.3988 -37118.7961 309.6551 279.4717 288.5670 351318.2823 -10.7193 -11.5501 WRITING COORDINATES TO DCD FILE AT STEP 40135000 WRITING COORDINATES TO RESTART FILE AT STEP 40135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40135000 -111.947 -132.024 -5.84615 -132.024 175.806 107.206 -5.84615 107.206 -110.105 GPRESSURE: 40135000 20.8572 -78.1525 -14.226 -110.809 221.239 88.0099 -215.137 45.3893 -174.912 PRESSAVG: 40135000 32.0377 -30.5225 15.6055 -30.5225 -32.3676 -34.9257 15.6055 -34.9257 -4.55541 GPRESSAVG: 40135000 32.7196 -30.5713 15.1964 -31.851 -32.9818 -35.9196 15.0517 -34.9294 -2.83194 TIMING: 40135000 CPU: 13393.1, 0.0092996/step Wall: 13393.1, 0.0092996/step, 25.4835 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40135000 1919.8988 10422.2579 6910.4848 92.8519 -81567.4704 659.1624 0.0000 0.0000 24492.7847 -37070.0299 311.2575 -61562.8146 -36895.1470 310.4410 -15.4155 22.3945 350111.3525 -1.6284 -1.0314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40135000 LDB: ============= START OF LOAD BALANCING ============== 13398.3 LDB: ============== END OF LOAD BALANCING =============== 13398.3 LDB: =============== DONE WITH MIGRATION ================ 13398.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13398.7 LDB: Largest compute 1140 load 0.042494 is 13.0% of average load 0.327963 LDB: Average compute 0.011240 is 3.4% of average load 0.327963 LDB: TIME 13398.7 LOAD: AVG 0.327963 MAX 0.355578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13398.7 LOAD: AVG 0.327963 MAX 0.355578 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13398.7 LOAD: AVG 0.327963 MAX 0.345635 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13398.7 LDB: =============== DONE WITH MIGRATION ================ 13398.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40135500 -832.218 162.029 124.565 162.029 -170.634 -25.6294 124.565 -25.6294 -77.3138 GPRESSURE: 40135500 -698.942 165.662 134.273 -17.3316 -259.394 2.9396 51.1244 -84.2811 -167.441 PRESSAVG: 40135500 -29.7629 9.50355 -25.5452 9.50355 20.9348 -34.5702 -25.5452 -34.5702 -21.7821 GPRESSAVG: 40135500 -28.6479 9.6134 -25.9114 11.4793 22.4658 -33.8273 -25.1595 -33.3456 -21.9528 TIMING: 40135500 CPU: 13397.7, 0.0092751/step Wall: 13397.7, 0.0092751/step, 25.4151 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40135500 1893.1653 10368.6858 6827.9620 95.3242 -81597.2449 696.5622 0.0000 0.0000 24155.2426 -37560.3028 306.9680 -61715.5454 -37377.4551 310.1574 -360.0553 -375.2592 350285.3643 -10.2034 -9.3783 PRESSURE: 40136000 -382.686 27.9319 19.9328 27.9319 -192.963 -72.7702 19.9328 -72.7702 -425.956 GPRESSURE: 40136000 -310.672 140.448 -16.8558 -20.3825 -366.455 -120.036 99.5241 -105.652 -323.477 PRESSAVG: 40136000 22.0475 -20.6725 -10.5041 -20.6725 20.7449 -39.7299 -10.5041 -39.7299 15.3643 GPRESSAVG: 40136000 23.0256 -21.7464 -8.96508 -19.2497 20.4471 -38.758 -11.0787 -41.3489 14.0874 TIMING: 40136000 CPU: 13402.3, 0.00929481/step Wall: 13402.3, 0.00929481/step, 25.4678 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40136000 1847.6068 10437.1818 6799.9442 92.0700 -81297.2244 362.6582 0.0000 0.0000 24430.3883 -37327.3751 310.4646 -61757.7634 -37152.6972 308.3498 -333.8683 -333.5344 350985.7444 19.3855 19.1867 PRESSURE: 40136500 201.782 126.055 74.6872 126.055 489.228 287.255 74.6872 287.255 -142.313 GPRESSURE: 40136500 157.749 87.9669 107.476 70.4957 458.975 331.223 1.82753 309.646 19.4558 PRESSAVG: 40136500 -5.59902 -8.28492 19.2723 -8.28492 -13.5294 -61.0031 19.2723 -61.0031 1.80385 GPRESSAVG: 40136500 -5.23185 -8.06783 20.3424 -10.5363 -12.7719 -62.0592 19.6415 -58.9852 2.16502 TIMING: 40136500 CPU: 13407, 0.00926693/step Wall: 13407, 0.00926692/step, 25.3901 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40136500 1875.4095 10408.1957 6863.1818 91.4194 -81513.6245 653.8042 0.0000 0.0000 24458.4144 -37163.1995 310.8207 -61621.6139 -36985.6755 309.2439 182.8992 212.0599 350070.8904 -5.7748 -5.2796 LDB: ============= START OF LOAD BALANCING ============== 13413.1 LDB: ============== END OF LOAD BALANCING =============== 13413.1 LDB: =============== DONE WITH MIGRATION ================ 13413.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13413.5 LDB: Largest compute 1184 load 0.041057 is 12.5% of average load 0.328706 LDB: Average compute 0.011261 is 3.4% of average load 0.328706 LDB: TIME 13413.5 LOAD: AVG 0.328706 MAX 0.350014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13413.5 LOAD: AVG 0.328706 MAX 0.350014 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13413.5 LOAD: AVG 0.328706 MAX 0.346495 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13413.5 LDB: =============== DONE WITH MIGRATION ================ 13413.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40137000 347.936 -206.132 107.574 -206.132 329.714 23.0173 107.574 23.0173 -215.901 GPRESSURE: 40137000 331.748 -252.201 93.3346 -186.491 407.64 -75.5653 177.573 -97.7301 -261.055 PRESSAVG: 40137000 -35.2848 13.4744 -34.3747 13.4744 12.0614 -9.74272 -34.3747 -9.74272 37.1673 GPRESSAVG: 40137000 -35.0802 10.8613 -33.7937 14.032 12.2228 -7.9542 -35.2838 -8.16921 37.091 TIMING: 40137000 CPU: 13411.6, 0.00925244/step Wall: 13411.6, 0.00925244/step, 25.3491 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40137000 1927.1305 10410.8454 6871.6253 98.9443 -81755.9452 692.2200 0.0000 0.0000 24428.7082 -37326.4716 310.4432 -61755.1798 -37153.5781 310.4306 153.9162 159.4446 349044.9705 4.6480 4.7445 PRESSURE: 40137500 737.73 -67.8672 36.437 -67.8672 129.188 51.1294 36.437 51.1294 774.226 GPRESSURE: 40137500 663.199 -30.5419 53.6864 -153.032 242.595 147.558 65.981 -70.5436 776.479 PRESSAVG: 40137500 19.4785 -53.5017 -5.56326 -53.5017 12.9907 0.997873 -5.56326 0.997873 2.1149 GPRESSAVG: 40137500 19.7841 -55.2995 -4.56671 -51.3302 13.5971 1.4936 -5.79093 1.69516 0.419826 TIMING: 40137500 CPU: 13416.2, 0.00929057/step Wall: 13416.2, 0.00929057/step, 25.4523 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40137500 1878.7628 10431.9882 6930.0362 90.2083 -81550.7246 747.1717 0.0000 0.0000 24495.5736 -36976.9837 311.2929 -61472.5573 -36795.6170 310.4929 547.0480 560.7577 349555.3264 11.5280 11.2670 PRESSURE: 40138000 261.795 183.661 -195.314 183.661 -69.0706 385.512 -195.314 385.512 111.878 GPRESSURE: 40138000 201.935 183.25 -151.774 152.498 -73.1076 268.576 -183.25 534.376 177.238 PRESSAVG: 40138000 -12.6297 58.1125 62.049 58.1125 7.10206 -14.2025 62.049 -14.2025 -22.2797 GPRESSAVG: 40138000 -13.4299 59.3065 61.6936 58.102 7.17943 -14.7689 63.8506 -16.4659 -22.3739 TIMING: 40138000 CPU: 13420.9, 0.00925293/step Wall: 13420.9, 0.00925293/step, 25.3479 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40138000 1959.7296 10497.9062 6885.5020 93.8005 -81717.5790 730.5358 0.0000 0.0000 24331.7881 -37218.3169 309.2115 -61550.1049 -37043.2317 310.1401 101.5341 102.0216 348956.8044 -9.2691 -9.5415 PRESSURE: 40138500 408.361 -355.689 316.155 -355.689 116.051 -130.361 316.155 -130.361 36.9337 GPRESSURE: 40138500 436.445 -336.834 434.666 -300.705 213.886 -75.978 291.588 -49.515 -56.7828 PRESSAVG: 40138500 39.3148 -2.63 -5.8679 -2.63 -23.7223 10.9458 -5.8679 10.9458 18.651 GPRESSAVG: 40138500 38.3361 -5.23099 -6.93054 -1.46839 -24.45 11.0836 -7.79725 12.8216 20.0267 TIMING: 40138500 CPU: 13425.5, 0.00926197/step Wall: 13425.5, 0.00926197/step, 25.3714 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40138500 1862.2319 10340.7136 6877.1993 90.1513 -81770.7877 897.2390 0.0000 0.0000 24488.8693 -37214.3833 311.2077 -61703.2526 -37027.2510 309.3167 187.1150 197.8496 349188.3217 11.4145 11.3043 LDB: ============= START OF LOAD BALANCING ============== 13428 LDB: ============== END OF LOAD BALANCING =============== 13428 LDB: =============== DONE WITH MIGRATION ================ 13428 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13428.3 LDB: Largest compute 920 load 0.041647 is 12.6% of average load 0.329322 LDB: Average compute 0.011243 is 3.4% of average load 0.329322 LDB: TIME 13428.3 LOAD: AVG 0.329322 MAX 0.359472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13428.3 LOAD: AVG 0.329322 MAX 0.359472 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13428.3 LOAD: AVG 0.329322 MAX 0.347182 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13428.3 LDB: =============== DONE WITH MIGRATION ================ 13428.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40139000 -93.5603 245.221 -66.4731 245.221 -67.4758 140.636 -66.4731 140.636 43.7777 GPRESSURE: 40139000 9.70331 283.693 -70.8602 195.27 8.13757 173.616 -169.284 142.79 -49.3987 PRESSAVG: 40139000 27.6419 16.9873 6.34818 16.9873 5.88137 -17.7892 6.34818 -17.7892 -3.08487 GPRESSAVG: 40139000 26.6235 17.2385 5.15413 15.4043 6.55475 -18.1017 4.64786 -19.7549 -5.4726 TIMING: 40139000 CPU: 13430.1, 0.00924608/step Wall: 13430.1, 0.00924608/step, 25.3266 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40139000 1931.9240 10495.2255 6867.0574 81.0647 -81514.6351 680.6344 0.0000 0.0000 24458.3120 -37000.4171 310.8194 -61458.7291 -36820.1091 310.2840 -39.0861 -10.5193 351000.9879 10.1461 9.2352 PRESSURE: 40139500 156.447 -57.7725 243.892 -57.7725 -248.01 -162.092 243.892 -162.092 393.52 GPRESSURE: 40139500 247.393 -50.8933 295.405 -332.302 -136.348 -314.783 138.865 -242.579 199.347 PRESSAVG: 40139500 -17.8662 25.0318 23.6344 25.0318 25.704 -1.9942 23.6344 -1.9942 -3.34185 GPRESSAVG: 40139500 -21.2389 25.0966 25.5879 24.9799 26.5709 -1.24952 23.4356 -2.93651 -4.82827 TIMING: 40139500 CPU: 13434.8, 0.00925793/step Wall: 13434.8, 0.00925793/step, 25.3577 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40139500 1899.2314 10373.5717 6861.2253 85.1444 -81113.3717 448.6853 0.0000 0.0000 24521.3927 -36924.1210 311.6210 -61445.5137 -36731.6973 310.9508 100.6524 103.4637 349883.0121 1.4986 0.1679 WRITING COORDINATES TO DCD FILE AT STEP 40140000 WRITING COORDINATES TO RESTART FILE AT STEP 40140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40140000 -387.169 64.6035 381.185 64.6035 -266.118 -233.479 381.185 -233.479 -234.085 GPRESSURE: 40140000 -402.683 76.0796 289.73 -147.153 -261.23 -205.246 327.948 -266.978 -152.937 PRESSAVG: 40140000 15.243 -51.1964 -31.2426 -51.1964 -23.2582 -19.8327 -31.2426 -19.8327 2.41688 GPRESSAVG: 40140000 13.8467 -50.7255 -32.6429 -48.8048 -22.3943 -19.5038 -29.7771 -17.6491 1.98974 TIMING: 40140000 CPU: 13439.4, 0.00925717/step Wall: 13439.4, 0.00925716/step, 25.3543 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40140000 1920.6419 10510.7309 6834.5897 85.5874 -81134.3809 545.7326 0.0000 0.0000 24625.7610 -36611.3374 312.9474 -61237.0984 -36435.4638 312.0008 -295.7907 -272.2833 351499.3540 -1.8661 -2.1860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40140000 LDB: ============= START OF LOAD BALANCING ============== 13442.8 LDB: ============== END OF LOAD BALANCING =============== 13442.8 LDB: =============== DONE WITH MIGRATION ================ 13442.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13443.1 LDB: Largest compute 166 load 0.041043 is 12.5% of average load 0.329080 LDB: Average compute 0.011251 is 3.4% of average load 0.329080 LDB: TIME 13443.1 LOAD: AVG 0.32908 MAX 0.351653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13443.2 LOAD: AVG 0.32908 MAX 0.351653 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13443.2 LOAD: AVG 0.32908 MAX 0.346794 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13443.2 LDB: =============== DONE WITH MIGRATION ================ 13443.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40140500 -326.678 -2.16366 101.05 -2.16366 34.9335 15.0298 101.05 15.0298 258.477 GPRESSURE: 40140500 -195.244 -84.9752 237.219 -256.573 49.2433 48.6518 -47.0697 -87.3491 122.409 PRESSAVG: 40140500 39.9405 -50.7691 44.0551 -50.7691 4.66129 38.3459 44.0551 38.3459 -3.12848 GPRESSAVG: 40140500 39.3748 -51.2447 44.8666 -52.0826 3.66533 38.3681 43.739 36.4095 -1.72234 TIMING: 40140500 CPU: 13444.1, 0.00935758/step Wall: 13444.1, 0.00935758/step, 25.6281 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40140500 1926.2106 10507.9708 6865.9743 84.4242 -81457.1091 624.0353 0.0000 0.0000 24590.8136 -36857.6804 312.5033 -61448.4940 -36673.3147 312.2098 -11.0891 -7.8640 350515.6020 13.8244 13.7726 PRESSURE: 40141000 -88.4779 -104.108 -201.754 -104.108 -327.456 -4.95384 -201.754 -4.95384 -271.226 GPRESSURE: 40141000 -60.5698 -56.5186 -240.128 -62.455 -313.638 -135.125 -373.192 -82.4244 -313.744 PRESSAVG: 40141000 3.07495 -38.7072 43.6615 -38.7072 -19.5398 28.4369 43.6615 28.4369 21.1793 GPRESSAVG: 40141000 4.03169 -37.87 43.3339 -37.7768 -20.2722 27.6279 44.4689 29.4514 22.0216 TIMING: 40141000 CPU: 13448.7, 0.0093093/step Wall: 13448.7, 0.0093093/step, 25.4946 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40141000 1924.2301 10522.9775 6876.0762 92.9166 -81327.2954 476.2372 0.0000 0.0000 24495.8542 -36939.0035 311.2965 -61434.8578 -36761.6665 311.0710 -229.0536 -229.3175 349952.9311 1.5715 1.9270 PRESSURE: 40141500 -262.042 -1.05412 178.623 -1.05412 192.188 106.044 178.623 106.044 -123.622 GPRESSURE: 40141500 -231.675 71.0428 43.5887 4.94011 204.682 193.932 299.793 66.3926 -113.012 PRESSAVG: 40141500 -41.3059 -51.8373 62.2012 -51.8373 72.2424 -15.7451 62.2012 -15.7451 -13.54 GPRESSAVG: 40141500 -41.7408 -53.8875 60.5893 -49.438 71.1732 -14.8589 63.1498 -15.9402 -12.9996 TIMING: 40141500 CPU: 13453.4, 0.00928047/step Wall: 13453.4, 0.00928047/step, 25.4143 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40141500 1898.2769 10574.7917 6891.1351 91.9844 -81132.2286 373.5073 0.0000 0.0000 24291.6029 -37010.9302 308.7009 -61302.5331 -36833.3419 311.1018 -64.4920 -46.6684 350964.6068 5.7988 5.4776 LDB: ============= START OF LOAD BALANCING ============== 13457.7 LDB: ============== END OF LOAD BALANCING =============== 13457.7 LDB: =============== DONE WITH MIGRATION ================ 13457.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13458.1 LDB: Largest compute 3084 load 0.040964 is 12.5% of average load 0.328586 LDB: Average compute 0.011244 is 3.4% of average load 0.328586 LDB: TIME 13458.1 LOAD: AVG 0.328586 MAX 0.35668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13458.1 LOAD: AVG 0.328586 MAX 0.35668 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13458.1 LOAD: AVG 0.328586 MAX 0.346168 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13458.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13458.1 PRESSURE: 40142000 686.823 -173.87 485.662 -173.87 566.839 -185.125 485.662 -185.125 761.964 GPRESSURE: 40142000 664.397 31.2825 434.746 -1.52896 572.171 -90.0744 346.749 -335.077 837.938 PRESSAVG: 40142000 34.3143 -63.9074 -7.74022 -63.9074 -39.6561 -21.7101 -7.74022 -21.7101 -2.0696 GPRESSAVG: 40142000 33.6951 -62.3411 -7.73821 -65.0279 -42.15 -24.9149 -7.92822 -20.4844 -2.31342 TIMING: 40142000 CPU: 13458, 0.00930687/step Wall: 13458, 0.00930687/step, 25.4853 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40142000 1923.0557 10452.4960 6862.5949 78.8300 -81997.4992 1033.9160 0.0000 0.0000 24386.4299 -37260.1768 309.9059 -61646.6067 -37080.8021 309.2680 671.8754 691.5019 349419.6316 -2.4705 -3.5895 PRESSURE: 40142500 -546.264 -334.39 -0.919497 -334.39 -232.894 -134.727 -0.919497 -134.727 -280.728 GPRESSURE: 40142500 -456.742 -186.886 -120.452 -293.59 -304.855 -118.847 181.646 -94.1103 -247.872 PRESSAVG: 40142500 38.928 -57.7061 -11.6532 -57.7061 -2.09369 -30.7762 -11.6532 -30.7762 25.5057 GPRESSAVG: 40142500 39.4694 -58.6969 -10.6175 -59.6061 -1.1456 -30.9785 -11.0821 -32.5551 23.413 TIMING: 40142500 CPU: 13462.7, 0.00929932/step Wall: 13462.7, 0.00929932/step, 25.4633 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40142500 1891.4196 10352.1747 6891.8171 91.6534 -81363.8916 435.3616 0.0000 0.0000 24482.1281 -37219.3370 311.1221 -61701.4651 -37029.3171 309.2904 -353.2951 -336.4897 350956.7940 20.7800 20.5789 PRESSURE: 40143000 -298.098 -389.344 -247.613 -389.344 35.4803 -103.295 -247.613 -103.295 217.778 GPRESSURE: 40143000 -150.881 -520.255 -276.909 -460.343 68.8938 -83.024 -164.298 -211.513 127.02 PRESSAVG: 40143000 31.1749 -12.7986 61.6129 -12.7986 -49.5955 7.29837 61.6129 7.29837 13.0965 GPRESSAVG: 40143000 29.5531 -11.0314 62.3644 -12.9081 -49.5326 7.62645 63.2011 7.12116 13.8957 TIMING: 40143000 CPU: 13467.3, 0.00924786/step Wall: 13467.3, 0.00924786/step, 25.3212 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40143000 1944.3161 10551.2449 6895.2616 93.7507 -81646.8668 755.7713 0.0000 0.0000 24433.4150 -36973.1070 310.5030 -61406.5220 -36793.0147 310.3157 -14.9464 15.0111 351026.1482 -1.7747 -2.0279 LDB: ============= START OF LOAD BALANCING ============== 13472.5 LDB: ============== END OF LOAD BALANCING =============== 13472.5 LDB: =============== DONE WITH MIGRATION ================ 13472.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13472.9 LDB: Largest compute 898 load 0.044497 is 13.6% of average load 0.327984 LDB: Average compute 0.011195 is 3.4% of average load 0.327984 LDB: TIME 13472.9 LOAD: AVG 0.327984 MAX 0.365003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13472.9 LOAD: AVG 0.327984 MAX 0.365003 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13472.9 LOAD: AVG 0.327984 MAX 0.344795 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13472.9 LDB: =============== DONE WITH MIGRATION ================ 13472.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40143500 -35.9638 -30.4504 381.086 -30.4504 649.853 406.758 381.086 406.758 -95.7457 GPRESSURE: 40143500 -63.2712 -87.8107 354.772 163.805 506.96 410.155 218.481 319.695 181.952 PRESSAVG: 40143500 0.972108 -24.221 20.0223 -24.221 31.0099 -39.3258 20.0223 -39.3258 9.01794 GPRESSAVG: 40143500 1.7239 -24.9075 19.5905 -23.6347 31.2157 -40.9442 17.7029 -36.4651 9.55811 TIMING: 40143500 CPU: 13471.9, 0.00928304/step Wall: 13471.9, 0.00928304/step, 25.4162 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40143500 1865.8256 10421.1593 6879.6586 88.3031 -81495.5303 619.8850 0.0000 0.0000 24618.2081 -37002.4906 312.8514 -61620.6987 -36830.9091 310.6325 172.7146 208.5468 350206.7456 13.6666 14.1659 PRESSURE: 40144000 -78.372 20.1984 -144.656 20.1984 190.283 99.3306 -144.656 99.3306 230.679 GPRESSURE: 40144000 5.9833 -87.5736 -162.204 -78.7151 310.496 203.398 -240.595 -119.517 118.862 PRESSAVG: 40144000 -15.7391 14.4773 20.5297 14.4773 18.2581 15.3546 20.5297 15.3546 20.4697 GPRESSAVG: 40144000 -16.4454 14.4772 21.4916 15.153 19.8613 16.3914 20.341 13.5189 19.7923 TIMING: 40144000 CPU: 13476.6, 0.00930127/step Wall: 13476.6, 0.00930127/step, 25.4648 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40144000 1896.3181 10415.6958 6834.1922 90.1634 -81510.3796 757.1126 0.0000 0.0000 24215.7218 -37301.1757 307.7365 -61516.8975 -37124.5341 310.6015 114.1966 145.1138 350667.2076 7.6629 7.7361 PRESSURE: 40144500 -167.799 -99.6707 39.4062 -99.6707 190.156 133.755 39.4062 133.755 -63.5647 GPRESSURE: 40144500 -38.6327 -92.6111 130.618 -154.949 220.809 228.452 -53.4488 32.2764 -152.072 PRESSAVG: 40144500 -11.9996 -7.75705 41.5372 -7.75705 1.58911 -22.8443 41.5372 -22.8443 55.3704 GPRESSAVG: 40144500 -11.5512 -5.74229 42.6122 -8.16031 0.0271471 -22.6316 42.2202 -22.2112 53.8823 TIMING: 40144500 CPU: 13481.2, 0.00929618/step Wall: 13481.2, 0.00929618/step, 25.4496 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40144500 1923.2093 10524.1784 6882.6377 88.1217 -81355.1642 576.2925 0.0000 0.0000 24222.4591 -37138.2655 307.8222 -61360.7247 -36963.3674 309.9451 -13.7360 10.0348 349837.1430 14.9866 14.1194 LDB: ============= START OF LOAD BALANCING ============== 13487.4 LDB: ============== END OF LOAD BALANCING =============== 13487.4 LDB: =============== DONE WITH MIGRATION ================ 13487.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13487.8 LDB: Largest compute 1884 load 0.042150 is 12.9% of average load 0.327720 LDB: Average compute 0.011194 is 3.4% of average load 0.327720 LDB: TIME 13487.8 LOAD: AVG 0.32772 MAX 0.359328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13487.8 LOAD: AVG 0.32772 MAX 0.359328 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13487.8 LOAD: AVG 0.32772 MAX 0.345392 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13487.8 LDB: =============== DONE WITH MIGRATION ================ 13487.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40145000 WRITING COORDINATES TO RESTART FILE AT STEP 40145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40145000 61.2025 -140.043 235.533 -140.043 -417.387 -24.6242 235.533 -24.6242 -242.95 GPRESSURE: 40145000 163.292 -126.865 226.294 -329.05 -502.546 -89.4134 321.264 68.5792 -154.012 PRESSAVG: 40145000 -20.6943 -94.4457 86.0554 -94.4457 27.7834 35.2603 86.0554 35.2603 16.1721 GPRESSAVG: 40145000 -20.3139 -92.8708 87.1148 -93.2274 28.9455 35.4873 86.9398 35.3067 16.9649 TIMING: 40145000 CPU: 13485.9, 0.00932116/step Wall: 13485.9, 0.00932116/step, 25.5167 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40145000 1916.1739 10464.9360 6824.6493 88.0048 -81189.6608 539.7517 0.0000 0.0000 24539.6979 -36816.4471 311.8537 -61356.1450 -36631.4364 311.7876 -199.7113 -164.4221 351671.2401 7.7537 8.5322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40145000 PRESSURE: 40145500 -22.9254 315.429 -42.5346 315.429 67.3318 188.514 -42.5346 188.514 278.002 GPRESSURE: 40145500 -32.7318 136.208 -24.3658 225.865 105.234 242.998 -11.3394 230.687 243.189 PRESSAVG: 40145500 -87.7615 -10.4122 9.1773 -10.4122 16.1701 39.1039 9.1773 39.1039 -7.52358 GPRESSAVG: 40145500 -88.388 -9.04605 6.14212 -11.0698 16.2928 40.6725 9.69189 38.2939 -8.11285 TIMING: 40145500 CPU: 13490.5, 0.00926239/step Wall: 13490.5, 0.00926239/step, 25.3545 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40145500 1929.8323 10450.8135 6929.1412 103.5180 -81627.1816 718.4997 0.0000 0.0000 24585.3650 -36910.0120 312.4340 -61495.3770 -36723.9144 311.9439 107.4694 105.2305 349884.2250 -26.3717 -26.7360 PRESSURE: 40146000 426.314 -433.211 167.867 -433.211 142.822 -89.0566 167.867 -89.0566 -55.1166 GPRESSURE: 40146000 395.796 -340.354 36.9884 -254.444 143.413 -21.5869 4.93063 -148.2 29.4819 PRESSAVG: 40146000 0.510654 -32.2107 23.0958 -32.2107 28.4689 -38.332 23.0958 -38.332 12.2098 GPRESSAVG: 40146000 -0.0192025 -32.3283 23.3601 -34.0104 30.5775 -38.6176 22.4848 -38.6338 11.5743 TIMING: 40146000 CPU: 13495.2, 0.00930559/step Wall: 13495.2, 0.00930559/step, 25.4715 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40146000 1902.7479 10360.4287 6883.3772 80.3069 -81613.7694 838.6649 0.0000 0.0000 24543.8754 -37004.3683 311.9068 -61548.2437 -36828.1756 311.3416 171.3395 189.5635 351148.1246 13.7298 14.0442 PRESSURE: 40146500 36.5623 267.512 328.558 267.512 211.693 -126.374 328.558 -126.374 638.541 GPRESSURE: 40146500 96.471 72.5815 294.288 238.369 272.322 -33.1985 315.096 -289.754 586.478 PRESSAVG: 40146500 -21.2191 -16.091 -9.13883 -16.091 52.8055 28.4848 -9.13883 28.4848 16.8422 GPRESSAVG: 40146500 -19.3606 -18.7777 -8.08319 -16.2981 51.5243 27.4455 -9.3377 28.4893 18.5283 TIMING: 40146500 CPU: 13499.8, 0.00932031/step Wall: 13499.8, 0.00932031/step, 25.5105 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40146500 1875.7879 10505.2609 6856.7832 82.3047 -81444.8090 695.1946 0.0000 0.0000 24555.6130 -36873.8648 312.0559 -61429.4778 -36690.0201 310.9915 295.5987 318.4237 350803.7069 16.1429 16.8973 LDB: ============= START OF LOAD BALANCING ============== 13502.3 LDB: ============== END OF LOAD BALANCING =============== 13502.3 LDB: =============== DONE WITH MIGRATION ================ 13502.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13502.7 LDB: Largest compute 3084 load 0.044253 is 13.5% of average load 0.328461 LDB: Average compute 0.011212 is 3.4% of average load 0.328461 LDB: TIME 13502.7 LOAD: AVG 0.328461 MAX 0.353782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13502.7 LOAD: AVG 0.328461 MAX 0.353782 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13502.7 LOAD: AVG 0.328461 MAX 0.345698 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13502.7 LDB: =============== DONE WITH MIGRATION ================ 13502.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40147000 12.8462 -216.05 406.44 -216.05 512.445 27.5939 406.44 27.5939 270.585 GPRESSURE: 40147000 18.1938 17.6784 327.164 -54.047 573.614 77.1192 114.213 197.004 205.807 PRESSAVG: 40147000 -37.24 47.2053 -30.6965 47.2053 37.1094 19.7234 -30.6965 19.7234 11.0461 GPRESSAVG: 40147000 -36.0944 47.9835 -30.34 48.5751 37.6819 21.1102 -30.3614 18.5747 10.5657 TIMING: 40147000 CPU: 13504.5, 0.00927999/step Wall: 13504.5, 0.00928/step, 25.3988 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40147000 1875.6509 10497.8461 6838.7636 93.1867 -81447.4533 688.5850 0.0000 0.0000 24402.8919 -37050.5291 310.1151 -61453.4210 -36871.7870 310.2081 265.2920 265.8714 349406.6120 3.6385 4.0511 PRESSURE: 40147500 -397.211 178.78 -61.9146 178.78 -75.5203 146.97 -61.9146 146.97 -464.81 GPRESSURE: 40147500 -348.463 292.51 -10.4336 173.417 -118.757 180.464 -33.3561 21.7474 -368.041 PRESSAVG: 40147500 -52.7537 28.386 4.78187 28.386 70.4873 54.1364 4.78188 54.1364 40.543 GPRESSAVG: 40147500 -52.5931 29.8083 3.0555 27.5632 69.3794 53.231 5.26851 55.2647 43.0818 TIMING: 40147500 CPU: 13509.1, 0.00931137/step Wall: 13509.1, 0.00931137/step, 25.4834 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40147500 1904.0554 10509.9516 6875.8287 97.0758 -81461.8663 601.9771 0.0000 0.0000 24415.2124 -37057.7653 310.2717 -61472.9777 -36884.4740 311.0457 -312.5140 -278.4200 349852.5940 19.4255 19.9560 PRESSURE: 40148000 -216.945 244.641 181.447 244.641 405.546 140.614 181.447 140.614 297.856 GPRESSURE: 40148000 -73.0752 138.63 115.483 306.522 248.856 52.0823 154.761 33.4991 259.24 PRESSAVG: 40148000 -70.5538 64.0243 -28.5179 64.0243 45.176 -15.3068 -28.5179 -15.3068 -17.4567 GPRESSAVG: 40148000 -70.6888 62.0139 -27.1159 66.9413 43.9038 -15.1887 -28.5306 -16.1963 -17.0117 TIMING: 40148000 CPU: 13513.8, 0.00933056/step Wall: 13513.8, 0.00933056/step, 25.5346 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40148000 1899.5239 10470.0554 6923.4955 92.1632 -81524.2431 603.2063 0.0000 0.0000 24468.8492 -37066.9496 310.9533 -61535.7988 -36889.3568 310.1428 162.1522 145.0070 350097.7694 -14.2781 -14.5989 LDB: ============= START OF LOAD BALANCING ============== 13517.2 LDB: ============== END OF LOAD BALANCING =============== 13517.2 LDB: =============== DONE WITH MIGRATION ================ 13517.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13517.5 LDB: Largest compute 898 load 0.041510 is 12.6% of average load 0.328571 LDB: Average compute 0.011259 is 3.4% of average load 0.328571 LDB: TIME 13517.5 LOAD: AVG 0.328571 MAX 0.356169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13517.5 LOAD: AVG 0.328571 MAX 0.356169 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13517.5 LOAD: AVG 0.328571 MAX 0.34624 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13517.5 LDB: =============== DONE WITH MIGRATION ================ 13517.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40148500 -436.831 39.8345 210.084 39.8345 -663.485 -57.1228 210.084 -57.1228 110.84 GPRESSURE: 40148500 -337.955 82.2083 217.431 113.671 -677.181 -51.3263 54.9251 127.832 144.575 PRESSAVG: 40148500 -68.452 6.12693 38.8753 6.12693 105.128 6.44154 38.8753 6.44154 -10.4516 GPRESSAVG: 40148500 -70.0601 5.10782 38.015 8.16845 106.862 5.82874 38.5586 7.74209 -9.93899 TIMING: 40148500 CPU: 13518.4, 0.0092924/step Wall: 13518.4, 0.0092924/step, 25.4289 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40148500 1877.4062 10548.3357 6886.2551 101.8027 -81214.0220 330.0804 0.0000 0.0000 24443.6716 -37026.4704 310.6334 -61470.1420 -36837.1263 310.3868 -329.8256 -290.1873 350405.6949 8.7416 8.9541 PRESSURE: 40149000 -287.012 -23.3727 94.9739 -23.3727 784.084 279.242 94.9739 279.242 -104.456 GPRESSURE: 40149000 -215.426 -146.848 217.912 17.3599 608.229 329.943 122.73 124.253 45.1518 PRESSAVG: 40149000 -7.42486 42.585 27.2744 42.585 9.87467 58.657 27.2744 58.657 -11.7636 GPRESSAVG: 40149000 -5.11171 41.1092 25.7597 41.458 8.8364 58.376 27.1604 58.1755 -11.2032 TIMING: 40149000 CPU: 13523.1, 0.00933063/step Wall: 13523.1, 0.00933063/step, 25.5322 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40149000 1921.4721 10415.0165 6847.5850 86.9872 -81704.7910 683.3078 0.0000 0.0000 24453.3780 -37297.0445 310.7567 -61750.4225 -37116.1708 309.8555 130.8719 145.9848 349125.1067 -3.1046 -2.4928 PRESSURE: 40149500 87.3576 9.19032 -135.837 9.19032 143.365 165.137 -135.837 165.137 -92.093 GPRESSURE: 40149500 141.534 44.9475 -25.8382 72.3916 106.754 142.389 -258.684 264.504 -60.9751 PRESSAVG: 40149500 -31.9522 15.0114 94.4868 15.0114 77.4383 12.1786 94.4868 12.1786 30.4942 GPRESSAVG: 40149500 -32.0219 17.0838 95.6944 13.9775 75.6055 13.1555 94.3127 14.8453 29.8366 TIMING: 40149500 CPU: 13527.8, 0.00930512/step Wall: 13527.8, 0.00930512/step, 25.4611 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40149500 1905.4778 10430.3008 6871.5288 100.7724 -81630.2195 555.7229 0.0000 0.0000 24231.3651 -37535.0518 307.9353 -61766.4169 -37351.0754 309.0005 46.2098 62.4374 349025.3754 25.3267 24.4734 LDB: ============= START OF LOAD BALANCING ============== 13532.1 LDB: ============== END OF LOAD BALANCING =============== 13532.1 LDB: =============== DONE WITH MIGRATION ================ 13532.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13532.5 LDB: Largest compute 898 load 0.042185 is 12.8% of average load 0.329553 LDB: Average compute 0.011283 is 3.4% of average load 0.329553 LDB: TIME 13532.5 LOAD: AVG 0.329553 MAX 0.356343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13532.5 LOAD: AVG 0.329553 MAX 0.356343 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13532.5 LOAD: AVG 0.329553 MAX 0.347355 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13532.5 LDB: =============== DONE WITH MIGRATION ================ 13532.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40150000 -398.892 -112.761 92.031 -112.761 273.762 -8.65778 92.031 -8.65778 320.326 GPRESSURE: 40150000 -330.744 11.0881 -3.81727 -68.8496 291.619 -21.0208 53.2386 -86.7434 324.608 PRESSAVG: 40150000 -20.9837 35.155 61.9018 35.155 3.80521 -9.7255 61.9018 -9.7255 -7.82448 GPRESSAVG: 40150000 -22.0482 35.4145 60.5339 33.4561 5.64657 -10.3375 62.6816 -10.82 -7.33796 TIMING: 40150000 CPU: 13532.4, 0.00935783/step Wall: 13532.4, 0.00935783/step, 25.6041 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40150000 1852.4166 10354.3862 6880.9764 92.3892 -81686.3030 662.5511 0.0000 0.0000 24375.5520 -37468.0314 309.7677 -61843.5834 -37287.1750 309.1381 65.0653 95.1610 348933.7852 -8.3343 -7.9132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40150000 WRITING COORDINATES TO DCD FILE AT STEP 40150000 WRITING COORDINATES TO RESTART FILE AT STEP 40150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40150500 -92.25 36.3381 323.816 36.3381 252.401 -1.12913 323.816 -1.12913 328.365 GPRESSURE: 40150500 31.0334 -70.659 322.989 28.7484 223.869 -80.7151 350.065 -22.4231 251.868 PRESSAVG: 40150500 -17.3499 -15.9724 -11.8006 -15.9724 69.4288 -31.3477 -11.8006 -31.3477 37.2518 GPRESSAVG: 40150500 -15.8245 -15.6822 -11.8068 -17.7184 68.4516 -31.0617 -10.3546 -30.674 35.5676 TIMING: 40150500 CPU: 13537.1, 0.00933009/step Wall: 13537.1, 0.00933009/step, 25.5269 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40150500 1908.9067 10523.0970 6824.7704 99.2509 -81635.8363 744.5908 0.0000 0.0000 24276.3231 -37258.8973 308.5067 -61535.2204 -37084.2604 309.8986 162.8389 168.9233 349087.9161 29.7769 29.3982 PRESSURE: 40151000 -545.254 263.016 -225.981 263.016 -117.91 117.391 -225.981 117.391 -149.18 GPRESSURE: 40151000 -522.835 241.352 -352.373 66.4372 -229.097 246.638 -296.921 12.0879 -50.4707 PRESSAVG: 40151000 -78.4728 4.7856 -14.3303 4.7856 62.6856 10.2685 -14.3303 10.2685 -17.0632 GPRESSAVG: 40151000 -79.803 6.09242 -13.7368 4.8812 63.6679 9.98381 -14.6317 10.6191 -17.4774 TIMING: 40151000 CPU: 13541.7, 0.00927843/step Wall: 13541.7, 0.00927843/step, 25.3842 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40151000 1871.0832 10530.0877 6908.9464 82.5621 -81474.6470 447.7964 0.0000 0.0000 24360.9527 -37273.2183 309.5822 -61634.1711 -37085.7888 309.5709 -270.7809 -267.4674 349314.1498 -10.9502 -11.2042 LDB: ============= START OF LOAD BALANCING ============== 13547 LDB: ============== END OF LOAD BALANCING =============== 13547 LDB: =============== DONE WITH MIGRATION ================ 13547 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13547.3 LDB: Largest compute 3309 load 0.040754 is 12.4% of average load 0.329556 LDB: Average compute 0.011300 is 3.4% of average load 0.329556 LDB: TIME 13547.3 LOAD: AVG 0.329556 MAX 0.356949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13547.4 LOAD: AVG 0.329556 MAX 0.356949 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13547.4 LOAD: AVG 0.329556 MAX 0.347224 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13547.4 LDB: =============== DONE WITH MIGRATION ================ 13547.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40151500 -287.924 -318.946 267.686 -318.946 -24.8589 -20.898 267.686 -20.898 221.677 GPRESSURE: 40151500 -275.003 -153.657 276.894 -401.838 16.8565 -119.529 271.241 -200.65 156.713 PRESSAVG: 40151500 -91.9483 -8.60944 62.665 -8.60944 96.9315 11.9947 62.665 11.9947 -20.0077 GPRESSAVG: 40151500 -92.9102 -6.63978 61.1098 -10.4565 96.3081 9.6014 60.1742 11.263 -19.1526 TIMING: 40151500 CPU: 13546.4, 0.00928952/step Wall: 13546.4, 0.00928952/step, 25.4133 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40151500 1877.7911 10497.0326 6891.1717 89.9965 -81731.9564 581.7373 0.0000 0.0000 24452.2734 -37341.9538 310.7427 -61794.2271 -37159.7536 309.7361 -30.3685 -33.8111 349141.9581 -5.0082 -5.2516 PRESSURE: 40152000 207.058 101.098 -76.0176 101.098 98.947 98.847 -76.0176 98.847 -345.171 GPRESSURE: 40152000 109.928 -43.577 -165.503 21.6858 83.5623 -47.313 -55.0718 -27.1811 -220.347 PRESSAVG: 40152000 -23.1817 -50.4975 73.3566 -50.4975 -6.91536 38.5616 73.3566 38.5616 18.1538 GPRESSAVG: 40152000 -23.0843 -50.7708 72.7285 -50.149 -6.52018 38.1905 74.4215 37.5504 18.6915 TIMING: 40152000 CPU: 13551, 0.00930559/step Wall: 13551, 0.00930559/step, 25.456 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40152000 1870.8399 10445.7118 6887.0921 78.3630 -80916.3325 295.0486 0.0000 0.0000 24305.7574 -37033.5196 308.8807 -61339.2770 -36850.7528 309.9297 -13.0555 -8.9522 351377.8351 -3.9811 -3.6377 PRESSURE: 40152500 -465.846 -122.112 -215.788 -122.112 -35.9861 122.376 -215.788 122.376 337.269 GPRESSURE: 40152500 -343.491 -77.2518 -213.537 -45.4442 -195.685 265.799 -445.854 -106.538 388.725 PRESSAVG: 40152500 -8.27965 -28.7632 48.3569 -28.7632 6.00139 -11.4493 48.3569 -11.4493 -5.29936 GPRESSAVG: 40152500 -8.4547 -29.4125 47.8382 -28.4274 6.17697 -8.877 50.1809 -11.2991 -5.16339 TIMING: 40152500 CPU: 13555.7, 0.00936129/step Wall: 13555.7, 0.00936129/step, 25.607 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40152500 1949.2979 10321.0785 6866.7870 94.9434 -81243.2418 442.9039 0.0000 0.0000 24395.0773 -37173.1537 310.0158 -61568.2310 -36996.8002 310.3702 -54.8545 -50.1501 349708.0665 -2.5259 -2.4804 LDB: ============= START OF LOAD BALANCING ============== 13561.9 LDB: ============== END OF LOAD BALANCING =============== 13561.9 LDB: =============== DONE WITH MIGRATION ================ 13561.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13562.3 LDB: Largest compute 898 load 0.041301 is 12.5% of average load 0.329780 LDB: Average compute 0.011280 is 3.4% of average load 0.329780 LDB: TIME 13562.3 LOAD: AVG 0.32978 MAX 0.358235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13562.3 LOAD: AVG 0.32978 MAX 0.358235 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13562.3 LOAD: AVG 0.32978 MAX 0.347594 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13562.3 LDB: =============== DONE WITH MIGRATION ================ 13562.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40153000 103.275 -224.442 -21.335 -224.442 411.485 318.287 -21.335 318.287 -205.244 GPRESSURE: 40153000 66.4068 -207.034 19.2851 -44.9046 445.223 209.984 75.7926 356.773 -105.291 PRESSAVG: 40153000 -32.4376 5.73423 -42.9475 5.73423 14.5181 0.886691 -42.9475 0.886691 -4.01885 GPRESSAVG: 40153000 -31.8271 7.00718 -42.178 3.82118 13.2259 0.279822 -42.8392 2.19733 -3.69667 TIMING: 40153000 CPU: 13560.4, 0.00940411/step Wall: 13560.4, 0.00940411/step, 25.7228 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40153000 1845.0768 10445.8351 6948.2722 98.2321 -81595.4563 604.9098 0.0000 0.0000 24234.5680 -37418.5622 307.9760 -61653.1303 -37247.0309 308.9805 103.1721 135.4464 349507.9711 -7.3128 -7.4326 PRESSURE: 40153500 39.8313 148.295 -48.3726 148.295 -36.5389 -58.2672 -48.3726 -58.2672 323.078 GPRESSURE: 40153500 79.2443 272.675 -71.8104 295.292 -178.27 -19.9858 -107.593 21.4348 473.136 PRESSAVG: 40153500 -48.854 34.7597 -16.3278 34.7597 55.6511 2.40323 -16.3278 2.40323 6.11022 GPRESSAVG: 40153500 -47.3836 36.0692 -15.6642 36.5947 55.3536 3.19365 -16.5573 2.85111 6.71148 TIMING: 40153500 CPU: 13565.1, 0.00933697/step Wall: 13565.1, 0.00933696/step, 25.5379 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40153500 1897.2586 10509.4719 6817.6126 100.8234 -81843.9511 747.8891 0.0000 0.0000 24358.8404 -37412.0553 309.5553 -61770.8956 -37244.4983 309.6673 108.7900 124.7033 349531.6732 4.3024 4.8938 PRESSURE: 40154000 -153.746 -25.9486 -38.9915 -25.9486 -220.191 420.934 -38.9915 420.934 190.066 GPRESSURE: 40154000 -24.2198 -44.8302 -119.027 128.778 -242.347 347.645 -104.929 373.756 150.472 PRESSAVG: 40154000 13.3843 12.1372 -62.0753 12.1372 6.82947 1.18322 -62.0753 1.18322 -8.62995 GPRESSAVG: 40154000 13.5858 11.629 -60.8294 12.0134 6.16793 1.31802 -63.7314 -0.151042 -7.67073 TIMING: 40154000 CPU: 13569.7, 0.00931087/step Wall: 13569.7, 0.00931087/step, 25.4652 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40154000 1893.6836 10346.8309 6906.2282 78.8262 -81242.8509 357.3118 0.0000 0.0000 24482.5609 -37177.4093 311.1276 -61659.9702 -36984.9285 309.0129 -61.2905 -38.6983 350150.6821 3.8613 4.0277 PRESSURE: 40154500 -231.915 361.578 -197.292 361.578 21.5656 194.681 -197.292 194.681 -656.214 GPRESSURE: 40154500 -232.361 411.312 -243.017 192.91 16.2265 172.541 -350.208 53.039 -605.666 PRESSAVG: 40154500 -65.7518 -0.403646 -34.4793 -0.403646 64.297 9.87798 -34.4793 9.87798 -2.25473 GPRESSAVG: 40154500 -65.5137 -2.73883 -34.5413 -0.288496 62.6711 8.86598 -34.1287 8.84905 -2.19382 TIMING: 40154500 CPU: 13574.4, 0.0092857/step Wall: 13574.4, 0.0092857/step, 25.3951 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40154500 1913.9425 10468.0487 6910.0548 96.1127 -81378.2280 640.1486 0.0000 0.0000 24448.5682 -36901.3526 310.6956 -61349.9208 -36721.4816 310.9401 -288.8547 -273.9335 349889.6067 -1.2365 -1.6788 LDB: ============= START OF LOAD BALANCING ============== 13576.8 LDB: ============== END OF LOAD BALANCING =============== 13576.8 LDB: =============== DONE WITH MIGRATION ================ 13576.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13577.2 LDB: Largest compute 282 load 0.040450 is 12.2% of average load 0.330395 LDB: Average compute 0.011302 is 3.4% of average load 0.330395 LDB: TIME 13577.2 LOAD: AVG 0.330395 MAX 0.355742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13577.2 LOAD: AVG 0.330395 MAX 0.355742 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13577.2 LOAD: AVG 0.330395 MAX 0.347876 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13577.2 LDB: =============== DONE WITH MIGRATION ================ 13577.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40155000 WRITING COORDINATES TO RESTART FILE AT STEP 40155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40155000 243.026 60.4774 -211.943 60.4774 274.504 19.8964 -211.943 19.8964 351.603 GPRESSURE: 40155000 236.744 132.53 -58.0529 52.5993 409.292 -6.06815 -436.181 100.129 323.924 PRESSAVG: 40155000 -82.5439 -30.0643 59.548 -30.0643 115.251 22.6137 59.548 22.6137 -8.76356 GPRESSAVG: 40155000 -83.4885 -29.1217 60.8864 -31.138 114.891 24.0316 58.8494 23.8354 -6.99446 TIMING: 40155000 CPU: 13579, 0.00929637/step Wall: 13579, 0.00929637/step, 25.423 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40155000 1929.3692 10333.8656 6876.3060 89.5707 -81407.5576 650.5509 0.0000 0.0000 24474.8466 -37053.0486 311.0295 -61527.8952 -36867.4438 311.0006 289.7109 323.3198 349879.3517 7.9810 8.1362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40155000 PRESSURE: 40155500 34.8851 146.705 -182.977 146.705 306.428 176.254 -182.977 176.254 -72.2757 GPRESSURE: 40155500 105.976 57.2199 -69.3113 208.594 341.624 298.709 -177.523 62.5529 -85.0671 PRESSAVG: 40155500 -32.367 16.8254 73.5438 16.8254 61.1624 36.6335 73.5438 36.6335 10.1064 GPRESSAVG: 40155500 -31.1992 15.9934 72.9557 15.0511 61.6889 36.5147 73.7228 36.0892 7.67447 TIMING: 40155500 CPU: 13583.7, 0.00928516/step Wall: 13583.7, 0.00928516/step, 25.391 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40155500 1949.9125 10505.6040 6899.3550 94.1510 -81374.2027 500.4276 0.0000 0.0000 24391.3352 -37033.4175 309.9683 -61424.7526 -36862.4038 310.2444 89.6792 120.8441 349277.6930 12.9673 12.7214 PRESSURE: 40156000 127.162 220.799 81.3126 220.799 32.7101 -119.919 81.3126 -119.919 -209.196 GPRESSURE: 40156000 63.1117 137.167 153.265 321.497 12.8437 -152.042 16.7779 -57.4989 -95.6508 PRESSAVG: 40156000 -59.6251 27.547 -9.40557 27.547 69.4703 43.6162 -9.40557 43.6162 2.44513 GPRESSAVG: 40156000 -60.059 29.1894 -9.69112 27.0789 68.2705 43.3353 -9.17475 44.0625 2.19968 TIMING: 40156000 CPU: 13588.3, 0.00933069/step Wall: 13588.3, 0.00933069/step, 25.5143 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40156000 1861.2125 10416.8616 6896.6102 101.2712 -81212.2740 477.5308 0.0000 0.0000 24227.8057 -37230.9821 307.8901 -61458.7878 -37053.1539 310.4176 -16.4410 -6.5651 349740.5892 4.0968 3.4704 LDB: ============= START OF LOAD BALANCING ============== 13591.7 LDB: ============== END OF LOAD BALANCING =============== 13591.7 LDB: =============== DONE WITH MIGRATION ================ 13591.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13592.1 LDB: Largest compute 1118 load 0.040974 is 12.4% of average load 0.330157 LDB: Average compute 0.011278 is 3.4% of average load 0.330157 LDB: TIME 13592.1 LOAD: AVG 0.330157 MAX 0.360622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13592.1 LOAD: AVG 0.330157 MAX 0.360622 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13592.1 LOAD: AVG 0.330157 MAX 0.347382 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13592.1 LDB: =============== DONE WITH MIGRATION ================ 13592.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40156500 -329.24 -34.8207 -133.293 -34.8207 449.701 332.148 -133.293 332.148 -120.942 GPRESSURE: 40156500 -279.907 -18.4303 -166.937 -201.914 343.926 284.28 -142.536 218.985 -31.0166 PRESSAVG: 40156500 -59.3264 23.0368 -6.14809 23.0368 61.0495 -30.0251 -6.14809 -30.0251 -9.73306 GPRESSAVG: 40156500 -59.0755 23.9277 -9.86063 22.8188 60.3593 -30.5246 -1.87706 -28.7 -10.3322 TIMING: 40156500 CPU: 13593, 0.0093207/step Wall: 13593, 0.0093207/step, 25.4856 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40156500 1877.5855 10472.1294 6921.8238 83.7022 -81480.0069 516.9724 0.0000 0.0000 24234.2475 -37373.5462 307.9720 -61607.7937 -37206.2188 309.5691 -0.1605 11.0009 348767.3861 -2.6700 -3.0161 PRESSURE: 40157000 -537.885 4.53113 22.6478 4.53113 105.048 449.144 22.6478 449.144 262.934 GPRESSURE: 40157000 -405.923 -31.1756 110.71 310.372 81.0884 415.26 7.75387 403.832 220.574 PRESSAVG: 40157000 -32.6523 -20.4671 40.5238 -20.4671 10.4602 33.0593 40.5238 33.0593 -30.6255 GPRESSAVG: 40157000 -30.6171 -22.1516 41.7169 -18.8794 9.57194 37.0286 39.4109 33.0912 -29.7278 TIMING: 40157000 CPU: 13597.6, 0.00925865/step Wall: 13597.6, 0.00925864/step, 25.3147 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40157000 1914.8787 10474.8536 6915.9698 88.6035 -81530.2758 726.1003 0.0000 0.0000 24669.8837 -36739.9863 313.5081 -61409.8700 -36557.8332 310.6103 -56.6344 -34.7535 351293.7012 -17.6059 -16.9243 PRESSURE: 40157500 -179.417 -124.701 -184.977 -124.701 376.152 -359.337 -184.977 -359.337 5.46761 GPRESSURE: 40157500 -294.76 -308.456 -62.2279 -47.4879 462.558 -339.588 -35.1495 -337.671 75.6705 PRESSAVG: 40157500 -25.118 -16.0718 -37.8138 -16.0718 23.9769 -4.0954 -37.8138 -4.0954 -1.51898 GPRESSAVG: 40157500 -26.2516 -15.5166 -36.7591 -16.0051 25.8342 -6.07553 -37.7873 -6.14491 -2.45574 TIMING: 40157500 CPU: 13602.3, 0.00927377/step Wall: 13602.3, 0.00927377/step, 25.3547 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40157500 1911.6739 10511.9285 6923.6326 91.0916 -81411.8231 616.9392 0.0000 0.0000 24498.8949 -36857.6625 311.3351 -61356.5574 -36677.7821 310.9444 67.4009 81.1560 350801.9426 -0.8867 -0.9577 LDB: ============= START OF LOAD BALANCING ============== 13606.6 LDB: ============== END OF LOAD BALANCING =============== 13606.6 LDB: =============== DONE WITH MIGRATION ================ 13606.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13607 LDB: Largest compute 898 load 0.040844 is 12.4% of average load 0.328936 LDB: Average compute 0.011237 is 3.4% of average load 0.328936 LDB: TIME 13607 LOAD: AVG 0.328936 MAX 0.358753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13607 LOAD: AVG 0.328936 MAX 0.358753 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13607 LOAD: AVG 0.328936 MAX 0.346726 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13607 LDB: =============== DONE WITH MIGRATION ================ 13607 Info: useSync: 1 useProxySync: 0 PRESSURE: 40158000 -344.549 -107.73 -60.6835 -107.73 45.2916 69.4695 -60.6835 69.4695 -687.56 GPRESSURE: 40158000 -368.379 -43.4541 -43.6146 -176.268 92.6652 163.478 29.8149 104.137 -658.472 PRESSAVG: 40158000 -72.6035 -51.8033 -14.5763 -51.8033 70.2121 19.1138 -14.5763 19.1138 -6.16012 GPRESSAVG: 40158000 -71.1442 -55.0223 -13.8702 -52.3252 68.7257 19.629 -16.1977 19.372 -5.40365 TIMING: 40158000 CPU: 13606.9, 0.00930174/step Wall: 13606.9, 0.00930174/step, 25.4299 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40158000 1930.9852 10572.9149 6941.3459 83.1095 -81214.4692 465.1167 0.0000 0.0000 24446.9584 -36774.0387 310.6751 -61220.9971 -36605.7564 311.7518 -328.9391 -311.3953 350566.5957 -2.8505 -2.6074 PRESSURE: 40158500 -2.76822 233.002 -25.7863 233.002 158.844 -141.877 -25.7863 -141.877 -458.022 GPRESSURE: 40158500 -122.746 316.458 -151.422 14.7433 178.755 -260.85 -126.49 -16.1617 -376.995 PRESSAVG: 40158500 -63.7752 -7.12396 17.2707 -7.12396 8.90086 22.2747 17.2707 22.2747 2.32067 GPRESSAVG: 40158500 -63.1478 -7.66181 15.2186 -6.89816 8.99597 22.2886 17.4272 21.819 2.12652 TIMING: 40158500 CPU: 13611.5, 0.00924361/step Wall: 13611.5, 0.00924361/step, 25.2697 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40158500 1899.5043 10337.8636 6907.6222 82.6147 -81484.5219 587.3380 0.0000 0.0000 24318.5067 -37351.0725 309.0427 -61669.5792 -37173.7813 309.4541 -100.6487 -106.9955 350635.6662 -17.5179 -17.3418 PRESSURE: 40159000 212.266 -107.498 -83.0406 -107.498 169.273 532.491 -83.0406 532.491 424.127 GPRESSURE: 40159000 327.132 -67.7659 -16.116 -173.486 91.3424 510.651 2.1656 371.884 397.682 PRESSAVG: 40159000 31.8125 -47.3714 20.4267 -47.3714 28.7913 70.766 20.4267 70.766 -1.98297 GPRESSAVG: 40159000 31.412 -46.7442 21.6395 -50.0318 29.2986 71.2068 21.3134 71.9039 -2.60823 TIMING: 40159000 CPU: 13616.2, 0.00934583/step Wall: 13616.2, 0.00934583/step, 25.5479 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40159000 1874.0927 10491.5826 6880.6263 92.1993 -81516.1019 735.5666 0.0000 0.0000 24374.0589 -37067.9756 309.7487 -61442.0345 -36888.0021 309.4085 268.5554 272.0520 350148.2659 19.5403 19.3675 LDB: ============= START OF LOAD BALANCING ============== 13621.5 LDB: ============== END OF LOAD BALANCING =============== 13621.5 LDB: =============== DONE WITH MIGRATION ================ 13621.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13621.9 LDB: Largest compute 1184 load 0.042470 is 12.9% of average load 0.330285 LDB: Average compute 0.011292 is 3.4% of average load 0.330285 LDB: TIME 13621.9 LOAD: AVG 0.330285 MAX 0.359838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13621.9 LOAD: AVG 0.330285 MAX 0.359838 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13621.9 LOAD: AVG 0.330285 MAX 0.348242 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13621.9 LDB: =============== DONE WITH MIGRATION ================ 13621.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40159500 -384.437 47.9192 -112.273 47.9192 -621.164 53.102 -112.273 53.102 -60.5339 GPRESSURE: 40159500 -433.272 92.1938 -112.93 168.52 -574.854 34.4291 -194.56 132.655 -22.2941 PRESSAVG: 40159500 -49.249 -59.4984 14.089 -59.4984 1.77936 45.5695 14.089 45.5695 9.56556 GPRESSAVG: 40159500 -48.0823 -59.29 13.826 -59.4988 2.76886 45.1838 14.2172 45.393 7.318 TIMING: 40159500 CPU: 13620.9, 0.009455/step Wall: 13620.9, 0.009455/step, 25.845 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40159500 1963.3418 10645.8216 6940.9327 95.1524 -81157.2512 566.9714 0.0000 0.0000 24444.3485 -36500.6828 310.6420 -60945.0313 -36327.1077 311.5513 -355.3783 -343.4736 352026.6777 -12.6347 -12.6652 WRITING COORDINATES TO DCD FILE AT STEP 40160000 WRITING COORDINATES TO RESTART FILE AT STEP 40160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40160000 348.599 173.189 -96.8011 173.189 -162.493 15.3658 -96.8011 15.3658 -257.111 GPRESSURE: 40160000 345.099 154.753 -88.467 78.3375 -148.954 14.4708 -81.5711 -41.9035 -187.943 PRESSAVG: 40160000 -7.1937 3.28544 43.975 3.28544 10.1283 40.9779 43.975 40.9779 11.1439 GPRESSAVG: 40160000 -7.73425 4.42408 42.1714 4.32945 9.99755 42.1089 43.0983 42.1395 12.6306 TIMING: 40160000 CPU: 13625.7, 0.00954101/step Wall: 13625.7, 0.00954101/step, 26.0788 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40160000 1936.3713 10538.9391 6971.1910 84.8239 -81131.3938 623.0770 0.0000 0.0000 24587.7155 -36389.2760 312.4639 -60976.9916 -36209.6786 312.9235 -23.6684 2.7338 350736.3270 4.6929 4.9646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40160000 PRESSURE: 40160500 118.205 -329.848 -47.1707 -329.848 140.301 119.315 -47.1707 119.315 -171.84 GPRESSURE: 40160500 72.1245 -290.214 -103.482 -296.608 138.928 -8.04984 -157.412 117.153 -42.8052 PRESSAVG: 40160500 -35.5588 -74.3886 6.25541 -74.3886 -12.5616 -32.5151 6.25541 -32.5151 -18.2182 GPRESSAVG: 40160500 -35.5422 -73.6667 6.71509 -74.1149 -13.4528 -32.4883 5.50636 -30.9954 -17.6787 TIMING: 40160500 CPU: 13630.4, 0.00930086/step Wall: 13630.4, 0.00930086/step, 25.4211 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40160500 1896.1645 10497.0647 6911.0113 94.3717 -80991.2127 442.5406 0.0000 0.0000 24344.0098 -36806.0501 309.3668 -61150.0599 -36628.3414 311.6936 28.8885 56.0826 352112.9574 -22.1129 -22.2245 LDB: ============= START OF LOAD BALANCING ============== 13636.5 LDB: ============== END OF LOAD BALANCING =============== 13636.5 LDB: =============== DONE WITH MIGRATION ================ 13636.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13636.9 LDB: Largest compute 1184 load 0.043507 is 13.2% of average load 0.328718 LDB: Average compute 0.011253 is 3.4% of average load 0.328718 LDB: TIME 13636.9 LOAD: AVG 0.328718 MAX 0.354158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13636.9 LOAD: AVG 0.328718 MAX 0.354158 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13636.9 LOAD: AVG 0.328718 MAX 0.346372 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13636.9 LDB: =============== DONE WITH MIGRATION ================ 13636.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40161000 -42.7749 -348.183 20.4296 -348.183 68.4061 180.623 20.4296 180.623 -109.76 GPRESSURE: 40161000 -101.887 -303.312 79.5396 -332.022 132.021 69.5503 224.153 158.575 -85.3311 PRESSAVG: 40161000 40.588 -26.9544 108.49 -26.9544 37.4376 -11.5107 108.49 -11.5107 3.09541 GPRESSAVG: 40161000 38.9803 -28.7882 107.993 -27.0863 38.0195 -12.9419 106.619 -12.5471 2.51493 TIMING: 40161000 CPU: 13635, 0.00926841/step Wall: 13635, 0.00926841/step, 25.3311 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40161000 1883.3988 10532.3603 6927.0660 81.4115 -81325.1523 610.3327 0.0000 0.0000 24276.7798 -37013.8032 308.5125 -61290.5830 -36840.0032 310.8170 -28.0428 -18.3991 349814.4698 27.0403 26.5049 PRESSURE: 40161500 168.295 -283.542 222.348 -283.542 267.753 173.139 222.348 173.139 212.229 GPRESSURE: 40161500 193.298 -333.328 336.474 -194.176 188.967 76.7634 143.307 -43.388 317.59 PRESSAVG: 40161500 -53.6105 -34.8164 29.6985 -34.8164 38.8594 8.95021 29.6985 8.95021 15.8872 GPRESSAVG: 40161500 -53.3766 -31.3991 29.2333 -36.2437 38.5214 7.61888 29.9171 8.59986 15.7309 TIMING: 40161500 CPU: 13639.6, 0.0092533/step Wall: 13639.6, 0.0092533/step, 25.2885 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40161500 1859.4725 10529.9840 6866.3339 86.8865 -81383.3100 526.9176 0.0000 0.0000 24534.3692 -36979.3464 311.7860 -61513.7156 -36806.6887 309.5489 216.0924 233.2850 349867.3172 0.3787 0.2919 PRESSURE: 40162000 -384.902 -19.0137 307.517 -19.0137 -162.886 80.1046 307.517 80.1046 -468.021 GPRESSURE: 40162000 -483.158 19.3099 231.246 63.3978 -118.018 133.153 430.691 97.2452 -324.817 PRESSAVG: 40162000 -53.2623 -9.16307 -38.2393 -9.16307 102.041 -56.7519 -38.2393 -56.7519 5.00639 GPRESSAVG: 40162000 -54.4502 -7.85022 -39.0644 -8.62498 104.874 -57.4994 -39.3266 -55.9958 4.95562 TIMING: 40162000 CPU: 13644.3, 0.00929804/step Wall: 13644.3, 0.00929804/step, 25.4095 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40162000 1982.7156 10388.9207 6902.8544 92.3358 -81655.6113 713.4859 0.0000 0.0000 24397.1878 -37178.1111 310.0426 -61575.2989 -37007.4153 309.7622 -338.6031 -308.6644 351634.7428 17.9283 18.4598 PRESSURE: 40162500 382.676 195.903 89.4003 195.903 170.155 253.159 89.4003 253.159 261.152 GPRESSURE: 40162500 411.609 195.745 40.5846 147.4 290.343 188.845 15.0913 85.9991 179.152 PRESSAVG: 40162500 -38.895 -46.8017 5.70307 -46.8017 40.4175 65.1061 5.70307 65.1061 14.3404 GPRESSAVG: 40162500 -38.2311 -45.3777 5.22209 -47.934 41.0706 63.5211 8.74999 63.3131 13.4884 TIMING: 40162500 CPU: 13648.9, 0.00926139/step Wall: 13648.9, 0.00926139/step, 25.308 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40162500 1875.9602 10363.0088 6840.3801 79.2804 -81530.7027 806.8925 0.0000 0.0000 24366.5009 -37198.6798 309.6527 -61565.1807 -37023.6199 310.1351 271.3274 293.7014 351657.6110 5.2876 5.4426 LDB: ============= START OF LOAD BALANCING ============== 13651.4 LDB: ============== END OF LOAD BALANCING =============== 13651.4 LDB: =============== DONE WITH MIGRATION ================ 13651.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13651.7 LDB: Largest compute 1338 load 0.040766 is 12.4% of average load 0.328203 LDB: Average compute 0.011220 is 3.4% of average load 0.328203 LDB: TIME 13651.7 LOAD: AVG 0.328203 MAX 0.355327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13651.7 LOAD: AVG 0.328203 MAX 0.355327 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13651.7 LOAD: AVG 0.328203 MAX 0.345801 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13651.7 LDB: =============== DONE WITH MIGRATION ================ 13651.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40163000 71.5629 250.801 226.892 250.801 1007.01 -402.659 226.892 -402.659 303.177 GPRESSURE: 40163000 109.184 136.136 121.013 163.336 922.497 -394.434 288.636 -218.27 427.822 PRESSAVG: 40163000 -44.7037 -34.8004 5.43496 -34.8004 55.9636 -57.1279 5.43496 -57.1279 -7.83088 GPRESSAVG: 40163000 -43.8886 -34.158 6.48253 -34.043 54.182 -58.0047 3.71449 -54.6175 -6.64221 TIMING: 40163000 CPU: 13653.5, 0.00926098/step Wall: 13653.5, 0.00926098/step, 25.3056 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40163000 1932.8521 10429.7905 6909.0969 84.8292 -81546.8059 796.4039 0.0000 0.0000 24254.7003 -37139.1330 308.2319 -61393.8333 -36958.3268 309.8734 460.5835 486.5011 350033.0608 1.1430 1.2171 PRESSURE: 40163500 499.108 77.2133 105.943 77.2133 287.395 136.07 105.943 136.07 411.649 GPRESSURE: 40163500 666.505 113.931 50.9404 -287.177 250.352 56.7351 133.112 131.581 321.085 PRESSAVG: 40163500 -16.2875 -19.3087 -9.95785 -19.3087 58.5794 -6.1443 -9.95785 -6.1443 -34.0391 GPRESSAVG: 40163500 -15.291 -18.0577 -8.47965 -19.0572 57.8194 -5.37611 -9.84846 -8.11981 -33.9109 TIMING: 40163500 CPU: 13658.2, 0.00927327/step Wall: 13658.2, 0.00927327/step, 25.3379 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40163500 1940.6102 10539.7050 6863.8305 89.5661 -81417.1801 571.2650 0.0000 0.0000 24470.7309 -36941.4725 310.9772 -61412.2034 -36764.8075 310.6510 399.3843 412.6474 350137.6144 2.7509 2.8725 PRESSURE: 40164000 -158.028 134.426 557.655 134.426 422.174 92.4076 557.655 92.4076 576.48 GPRESSURE: 40164000 -41.1945 341.202 454.091 36.164 463.967 127.791 435.469 114.224 441.195 PRESSAVG: 40164000 1.8468 -2.72701 12.6259 -2.72701 9.13735 11.1244 12.6259 11.1244 -9.62688 GPRESSAVG: 40164000 1.39183 -2.3496 14.4134 -1.91039 9.53281 11.9085 12.786 11.8 -9.05863 TIMING: 40164000 CPU: 13662.8, 0.00922074/step Wall: 13662.8, 0.00922073/step, 25.1931 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40164000 1942.5037 10467.7149 6851.0190 87.9374 -81525.3674 857.2583 0.0000 0.0000 24413.5294 -36905.4048 310.2503 -61318.9342 -36734.6006 311.2194 280.2086 287.9892 350028.0222 0.4524 0.6220 LDB: ============= START OF LOAD BALANCING ============== 13666.2 LDB: ============== END OF LOAD BALANCING =============== 13666.2 LDB: =============== DONE WITH MIGRATION ================ 13666.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13666.5 LDB: Largest compute 3310 load 0.040713 is 12.4% of average load 0.328289 LDB: Average compute 0.011229 is 3.4% of average load 0.328289 LDB: TIME 13666.5 LOAD: AVG 0.328289 MAX 0.349653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13666.5 LOAD: AVG 0.328289 MAX 0.349653 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13666.5 LOAD: AVG 0.328289 MAX 0.345451 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13666.5 LDB: =============== DONE WITH MIGRATION ================ 13666.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40164500 3.08598 71.6252 61.3871 71.6252 354.1 -43.6763 61.3871 -43.6763 151.421 GPRESSURE: 40164500 177.761 228.243 -155.053 67.7928 188.07 248.683 268.8 0.609484 71.8495 PRESSAVG: 40164500 0.656472 -15.0077 -9.66804 -15.0077 -12.7535 -27.465 -9.66804 -27.465 -4.52032 GPRESSAVG: 40164500 0.656369 -14.5624 -10.878 -15.4848 -11.267 -27.0691 -10.169 -23.9774 -5.16116 TIMING: 40164500 CPU: 13667.4, 0.00928756/step Wall: 13667.4, 0.00928757/step, 25.3744 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40164500 1917.7887 10477.0236 6861.3646 94.7428 -81422.2176 833.5537 0.0000 0.0000 24682.7090 -36555.0351 313.6711 -61237.7441 -36391.5232 311.1707 169.5356 145.8936 350353.3670 -5.5391 -5.2573 WRITING COORDINATES TO DCD FILE AT STEP 40165000 WRITING COORDINATES TO RESTART FILE AT STEP 40165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40165000 -682.858 -69.9308 54.4546 -69.9308 -422.263 -155.371 54.4546 -155.371 -220.202 GPRESSURE: 40165000 -666.186 97.4028 65.941 -131.254 -353.805 -191.379 228.784 -107.88 -244.368 PRESSAVG: 40165000 -28.3375 35.906 -78.0296 35.906 61.1767 -0.756011 -78.0296 -0.756011 -23.9701 GPRESSAVG: 40165000 -28.1614 35.9694 -77.9901 36.9067 59.5946 -1.73749 -78.6513 -1.69347 -22.9774 TIMING: 40165000 CPU: 13672.1, 0.00936114/step Wall: 13672.1, 0.00936114/step, 25.5741 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40165000 1921.5906 10520.1001 6880.2800 82.1703 -81258.4133 527.4840 0.0000 0.0000 24468.9184 -36857.8699 310.9542 -61326.7883 -36681.6914 312.1480 -441.7742 -421.4530 351805.6744 2.9563 2.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40165000 PRESSURE: 40165500 -174.882 125.907 400.745 125.907 56.9037 137.66 400.745 137.66 153.581 GPRESSURE: 40165500 -174.799 119.806 348.261 -32.497 85.8476 178.688 272.66 -95.3291 107.555 PRESSAVG: 40165500 10.9784 -11.575 -0.694333 -11.575 -7.70907 3.46716 -0.694333 3.46716 -3.04208 GPRESSAVG: 40165500 11.1418 -11.3728 -2.05701 -12.9966 -7.43374 4.05721 -0.828122 3.6611 -2.66 TIMING: 40165500 CPU: 13676.8, 0.00931469/step Wall: 13676.8, 0.00931469/step, 25.4459 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40165500 1912.3879 10430.9807 6844.9115 81.1448 -81285.6699 597.8094 0.0000 0.0000 24428.4488 -36989.9868 310.4399 -61418.4356 -36824.7842 310.7967 11.8675 6.2011 350117.9618 0.0758 0.3494 LDB: ============= START OF LOAD BALANCING ============== 13681.1 LDB: ============== END OF LOAD BALANCING =============== 13681.1 LDB: =============== DONE WITH MIGRATION ================ 13681.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13681.5 LDB: Largest compute 1184 load 0.043477 is 13.2% of average load 0.330476 LDB: Average compute 0.011271 is 3.4% of average load 0.330476 LDB: TIME 13681.5 LOAD: AVG 0.330476 MAX 0.357251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13681.5 LOAD: AVG 0.330476 MAX 0.357251 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13681.5 LOAD: AVG 0.330476 MAX 0.348179 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13681.5 LDB: =============== DONE WITH MIGRATION ================ 13681.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40166000 -465.226 380.615 -187.541 380.615 -392.429 99.7559 -187.541 99.7559 -269.82 GPRESSURE: 40166000 -601.973 197.844 -13.7246 322.159 -285.271 13.0624 -237.219 136.888 -214.99 PRESSAVG: 40166000 -53.2365 -1.35822 -48.773 -1.35822 71.2765 -7.69584 -48.773 -7.69584 -1.44131 GPRESSAVG: 40166000 -52.214 -3.19412 -47.2381 -0.237221 70.1978 -8.14824 -48.7727 -8.20811 -1.56585 TIMING: 40166000 CPU: 13681.4, 0.00931692/step Wall: 13681.4, 0.00931692/step, 25.4507 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40166000 1876.1895 10467.9613 6934.1138 88.5960 -81031.6646 327.4817 0.0000 0.0000 24392.3648 -36944.9575 309.9813 -61337.3223 -36774.6487 310.7802 -375.8249 -367.4116 348731.7615 5.5329 5.4727 PRESSURE: 40166500 109.241 -230.497 -9.51574 -230.497 -18.1996 463.488 -9.51574 463.488 282.173 GPRESSURE: 40166500 168.012 -177.798 -9.26773 -277.026 38.2816 574.402 -4.03441 348.715 195.69 PRESSAVG: 40166500 -74.217 5.9232 -58.2499 5.9232 77.4002 -13.4776 -58.2499 -13.4776 -10.4124 GPRESSAVG: 40166500 -75.9942 8.17733 -57.4841 7.95043 78.6165 -14.6782 -57.1456 -12.9578 -9.27792 TIMING: 40166500 CPU: 13686.1, 0.0092814/step Wall: 13686.1, 0.0092814/step, 25.3524 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40166500 1889.1871 10523.7364 6916.9893 78.2845 -81299.4516 684.2731 0.0000 0.0000 24440.0723 -36766.9088 310.5876 -61206.9812 -36591.8122 310.9682 124.4049 133.9946 351041.9656 -2.4097 -2.2185 PRESSURE: 40167000 591.892 37.5287 -166.696 37.5287 471.824 42.3578 -166.696 42.3578 440.014 GPRESSURE: 40167000 468.184 -103.494 -288.653 5.82337 577.154 30.6348 -65.195 42.598 472.549 PRESSAVG: 40167000 -32.4702 26.8453 16.4946 26.8453 33.3158 -24.0688 16.4946 -24.0688 1.66854 GPRESSAVG: 40167000 -32.2084 24.7624 15.666 26.7273 34.9109 -24.0572 16.1187 -24.2316 1.62802 TIMING: 40167000 CPU: 13690.7, 0.00932665/step Wall: 13690.7, 0.00932665/step, 25.4747 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40167000 1894.8939 10546.8967 6914.2584 98.5620 -81737.0992 734.3081 0.0000 0.0000 24366.2229 -37181.9573 309.6491 -61548.1802 -37013.1607 310.9231 501.2432 505.9626 349074.1133 0.8380 1.4435 LDB: ============= START OF LOAD BALANCING ============== 13696 LDB: ============== END OF LOAD BALANCING =============== 13696 LDB: =============== DONE WITH MIGRATION ================ 13696 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13696.3 LDB: Largest compute 898 load 0.041451 is 12.6% of average load 0.329500 LDB: Average compute 0.011277 is 3.4% of average load 0.329500 LDB: TIME 13696.3 LOAD: AVG 0.3295 MAX 0.354596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13696.3 LOAD: AVG 0.3295 MAX 0.354596 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13696.3 LOAD: AVG 0.3295 MAX 0.347373 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13696.4 LDB: =============== DONE WITH MIGRATION ================ 13696.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40167500 -170.362 -47.1431 -508.122 -47.1431 80.646 41.7759 -508.122 41.7759 -11.7967 GPRESSURE: 40167500 -263.127 -195.349 -649.408 -149.134 188.639 -146.495 -261.126 -263.187 -30.7846 PRESSAVG: 40167500 -55.274 40.6778 -14.5955 40.6778 79.4132 -23.9899 -14.5955 -23.9899 17.2082 GPRESSAVG: 40167500 -55.5947 40.6687 -16.29 40.8955 78.7124 -24.5748 -14.888 -24.3121 18.5005 TIMING: 40167500 CPU: 13695.4, 0.00930421/step Wall: 13695.4, 0.00930421/step, 25.4121 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40167500 1958.0076 10620.7185 6952.9795 89.7609 -81496.4791 710.6518 0.0000 0.0000 24222.7297 -36941.6311 307.8256 -61164.3608 -36764.5593 310.3496 -33.8375 -35.0911 350459.5186 13.7825 13.8727 PRESSURE: 40168000 -411.454 251.804 43.8589 251.804 -458.552 -263.119 43.8589 -263.119 109.897 GPRESSURE: 40168000 -445.702 286.588 -73.4562 191.789 -185.092 -171.989 8.22888 -168.17 -38.5543 PRESSAVG: 40168000 -9.63914 64.9501 6.86724 64.9501 12.693 -41.4632 6.86724 -41.4632 18.4361 GPRESSAVG: 40168000 -7.65264 64.0194 5.09998 64.339 13.0661 -43.0672 8.00418 -41.0259 17.1717 TIMING: 40168000 CPU: 13700, 0.00921136/step Wall: 13700, 0.00921136/step, 25.1573 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40168000 1916.1286 10476.4686 6904.9418 95.1147 -81194.1468 478.2608 0.0000 0.0000 24210.5085 -37112.7238 307.6703 -61323.2323 -36948.6688 310.5977 -253.3695 -223.1161 351142.5507 7.1633 7.5284 PRESSURE: 40168500 51.0513 259.247 175.809 259.247 89.8151 -197.167 175.809 -197.167 -177.89 GPRESSURE: 40168500 58.2585 379.237 270.956 70.9419 109.334 -237.069 -136.62 -218.339 -172.337 PRESSAVG: 40168500 -6.92195 61.0723 19.5544 61.0723 15.8277 61.1856 19.5544 61.1856 7.7609 GPRESSAVG: 40168500 -8.16546 60.8879 20.5876 61.7093 13.5559 61.5233 16.2399 62.455 9.25344 TIMING: 40168500 CPU: 13704.6, 0.00927176/step Wall: 13704.6, 0.00927176/step, 25.3209 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40168500 1947.6722 10409.2863 6881.4935 90.5998 -81584.0741 773.2400 0.0000 0.0000 24516.3031 -36965.4791 311.5564 -61481.7823 -36779.9093 309.9440 -12.3411 -1.5816 351789.2502 5.5556 4.8813 LDB: ============= START OF LOAD BALANCING ============== 13710.8 LDB: ============== END OF LOAD BALANCING =============== 13710.8 LDB: =============== DONE WITH MIGRATION ================ 13710.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13711.1 LDB: Largest compute 1184 load 0.042291 is 12.8% of average load 0.329429 LDB: Average compute 0.011279 is 3.4% of average load 0.329429 LDB: TIME 13711.1 LOAD: AVG 0.329429 MAX 0.353563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13711.2 LOAD: AVG 0.329429 MAX 0.353563 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13711.2 LOAD: AVG 0.329429 MAX 0.347194 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13711.2 LDB: =============== DONE WITH MIGRATION ================ 13711.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40169000 -589.336 -50.601 95.3383 -50.601 -438.422 -22.1805 95.3383 -22.1805 -364.639 GPRESSURE: 40169000 -617.203 -123.821 61.0234 -14.9785 -429.256 -11.8817 88.2356 141.555 -327.021 PRESSAVG: 40169000 -3.96282 32.3203 17.2671 32.3203 -29.0514 8.59963 17.2671 8.59963 -8.88028 GPRESSAVG: 40169000 -1.80257 31.964 18.7514 31.5607 -28.9355 10.1815 16.4765 8.98579 -9.19969 TIMING: 40169000 CPU: 13709.2, 0.0092724/step Wall: 13709.2, 0.0092724/step, 25.3214 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40169000 1910.8885 10323.5269 6893.3372 103.3443 -81464.1595 477.4580 0.0000 0.0000 24431.9501 -37323.6544 310.4844 -61755.6045 -37138.3411 309.1997 -464.1323 -457.8266 350982.5212 -13.9648 -13.3126 PRESSURE: 40169500 -16.8402 391.147 405.659 391.147 342.991 276.991 405.659 276.991 -343.049 GPRESSURE: 40169500 -66.7631 119.571 455.39 289.125 316.695 241.728 248.718 133.291 -235.977 PRESSAVG: 40169500 -16.0042 38.4302 35.5995 38.4302 14.0469 -16.6396 35.5995 -16.6396 -1.96135 GPRESSAVG: 40169500 -18.1457 38.1611 35.2391 39.3084 14.2974 -17.1411 36.6956 -17.2303 -2.22423 TIMING: 40169500 CPU: 13713.9, 0.00932795/step Wall: 13713.9, 0.00932796/step, 25.4718 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40169500 1894.7023 10478.7736 6868.3089 86.4916 -81957.0944 771.8137 0.0000 0.0000 24611.4523 -37245.5520 312.7655 -61857.0044 -37061.1350 309.7086 -5.6328 4.6517 348773.5914 -1.3062 -2.0242 WRITING COORDINATES TO DCD FILE AT STEP 40170000 WRITING COORDINATES TO RESTART FILE AT STEP 40170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40170000 254.269 -30.1017 -266.623 -30.1017 -88.6074 58.4789 -266.623 58.4789 -22.5196 GPRESSURE: 40170000 231.996 152.181 -281.892 17.8531 -46.3882 131.39 -358.122 21.1717 18.326 PRESSAVG: 40170000 -48.2875 60.2951 3.43941 60.2951 20.5759 -37.4132 3.43941 -37.4132 20.7492 GPRESSAVG: 40170000 -47.6432 60.0354 3.69323 60.0951 20.5448 -37.3138 0.984707 -35.5874 20.3803 TIMING: 40170000 CPU: 13718.6, 0.00944406/step Wall: 13718.6, 0.00944406/step, 25.7875 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40170000 1858.2186 10497.0965 6909.9053 87.7094 -81664.6617 809.6696 0.0000 0.0000 24336.1598 -37165.9025 309.2671 -61502.0623 -36981.3043 309.8225 47.7141 67.9778 350129.1521 -2.3208 -2.2394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40170000 PRESSURE: 40170500 163.567 98.6587 78.599 98.6587 588.587 6.8005 78.599 6.8005 651.753 GPRESSURE: 40170500 158.964 21.2019 33.3413 77.9176 620.066 67.9169 -133.02 -5.0544 725.742 PRESSAVG: 40170500 -68.4966 2.3442 3.2633 2.3442 15.7874 -61.3361 3.2633 -61.3361 -27.9112 GPRESSAVG: 40170500 -69.2818 0.390872 3.27039 1.04572 13.7791 -62.5849 3.81362 -60.5883 -26.5821 TIMING: 40170500 CPU: 13723.3, 0.00933884/step Wall: 13723.3, 0.00933884/step, 25.4989 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40170500 1888.7523 10530.7845 6888.4468 101.0896 -81597.6573 894.8147 0.0000 0.0000 24519.3539 -36774.4155 311.5951 -61293.7694 -36596.5308 310.4967 467.9691 501.5908 351752.7919 -26.8735 -27.3616 LDB: ============= START OF LOAD BALANCING ============== 13725.8 LDB: ============== END OF LOAD BALANCING =============== 13725.8 LDB: =============== DONE WITH MIGRATION ================ 13725.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13726.1 LDB: Largest compute 1184 load 0.040068 is 12.2% of average load 0.327853 LDB: Average compute 0.011194 is 3.4% of average load 0.327853 LDB: TIME 13726.2 LOAD: AVG 0.327853 MAX 0.36149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13726.2 LOAD: AVG 0.327853 MAX 0.36149 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13726.2 LOAD: AVG 0.327853 MAX 0.34534 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13726.2 LDB: =============== DONE WITH MIGRATION ================ 13726.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40171000 409.377 -113.129 34.8787 -113.129 160.91 -156.507 34.8787 -156.507 909.154 GPRESSURE: 40171000 367.416 13.2736 -58.953 -101.22 341.938 -227.317 -5.13314 -46.3475 818.712 PRESSAVG: 40171000 -74.545 19.2839 4.37996 19.2839 56.8696 -24.5234 4.37996 -24.5234 15.091 GPRESSAVG: 40171000 -77.0473 20.6456 3.89638 19.3314 56.914 -25.1759 5.22415 -23.5553 13.5307 TIMING: 40171000 CPU: 13727.9, 0.00927494/step Wall: 13727.9, 0.00927494/step, 25.3232 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40171000 1907.2434 10349.1013 6908.1222 82.7077 -81437.6057 952.5767 0.0000 0.0000 24423.9301 -36813.9244 310.3825 -61237.8545 -36637.2344 311.0731 493.1472 509.3552 351574.1580 -0.8615 -2.2009 PRESSURE: 40171500 -511.782 -44.6008 -502.039 -44.6008 -154.355 165.67 -502.039 165.67 28.6416 GPRESSURE: 40171500 -435.43 -57.1532 -402.179 -179.537 -222.817 65.1462 -428.85 160.929 95.4719 PRESSAVG: 40171500 -73.1151 36.4061 7.33141 36.4061 47.5629 -0.566673 7.33141 -0.566673 -3.08107 GPRESSAVG: 40171500 -71.6137 36.6152 5.42135 36.9489 47.6277 -1.47226 6.94882 0.662312 -2.09506 TIMING: 40171500 CPU: 13732.6, 0.00925345/step Wall: 13732.6, 0.00925345/step, 25.2632 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40171500 1822.5224 10324.4134 6860.9865 95.1083 -81022.3090 438.8746 0.0000 0.0000 24512.6038 -36967.8000 311.5094 -61480.4037 -36791.2422 310.7488 -212.4987 -187.5916 350616.8449 -9.5444 -8.6937 PRESSURE: 40172000 -131.807 -194.089 -4.52126 -194.089 -44.5075 22.8973 -4.52126 22.8973 473.038 GPRESSURE: 40172000 -149.858 -68.7922 -45.3361 -439.031 -37.885 -33.563 246.581 -58.4077 522.176 PRESSAVG: 40172000 -59.3168 28.1247 -15.4846 28.1247 27.0842 -4.66361 -15.4846 -4.66361 20.57 GPRESSAVG: 40172000 -60.2047 27.907 -14.7365 28.3815 27.3382 -2.34128 -15.8031 -6.90999 20.3863 TIMING: 40172000 CPU: 13737.2, 0.00929896/step Wall: 13737.2, 0.00929896/step, 25.3862 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40172000 1910.2406 10545.8832 6917.1290 82.4668 -81573.4029 734.9912 0.0000 0.0000 24304.1100 -37078.5820 308.8598 -61382.6921 -36901.9237 310.6184 98.9077 111.4776 350814.0979 -3.8875 -4.1600 LDB: ============= START OF LOAD BALANCING ============== 13740.6 LDB: ============== END OF LOAD BALANCING =============== 13740.6 LDB: =============== DONE WITH MIGRATION ================ 13740.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13741 LDB: Largest compute 3020 load 0.043470 is 13.2% of average load 0.328700 LDB: Average compute 0.011233 is 3.4% of average load 0.328700 LDB: TIME 13741 LOAD: AVG 0.3287 MAX 0.352358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13741 LOAD: AVG 0.3287 MAX 0.352358 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13741 LOAD: AVG 0.3287 MAX 0.346565 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13741 LDB: =============== DONE WITH MIGRATION ================ 13741 Info: useSync: 1 useProxySync: 0 PRESSURE: 40172500 -173.346 47.1923 32.7968 47.1923 -43.2786 142.959 32.7968 142.959 -428.76 GPRESSURE: 40172500 -90.9887 -34.1426 -4.71997 -52.9639 -203.347 81.2658 62.1752 175.886 -295.241 PRESSAVG: 40172500 -2.41566 -2.42163 45.7308 -2.42163 11.5385 37.8566 45.7308 37.8566 -3.07044 GPRESSAVG: 40172500 -2.74864 -4.72344 45.2702 -1.19976 11.4672 36.6509 45.4456 38.7603 -2.62922 TIMING: 40172500 CPU: 13741.9, 0.00931002/step Wall: 13741.9, 0.00931002/step, 25.4151 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40172500 1948.4430 10491.4326 6941.5746 81.6918 -81616.8552 645.5313 0.0000 0.0000 24270.0367 -37238.1453 308.4268 -61508.1819 -37056.7886 308.4526 -215.1285 -196.5257 351413.4629 2.0175 2.0298 PRESSURE: 40173000 -654.462 99.263 205.862 99.263 19.8456 202.784 205.862 202.784 -55.3186 GPRESSURE: 40173000 -622.162 193.59 109.431 172.751 28.3657 233.833 282.723 117.577 -63.2022 PRESSAVG: 40173000 -19.0693 29.4048 -7.39265 29.4048 24.2806 -22.6076 -7.39265 -22.6076 4.32545 GPRESSAVG: 40173000 -18.8493 28.9663 -7.71959 25.9252 24.3046 -22.9304 -7.53837 -24.0398 2.86063 TIMING: 40173000 CPU: 13746.5, 0.00932117/step Wall: 13746.5, 0.00932117/step, 25.4442 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40173000 1862.6951 10555.6469 6853.9453 79.4159 -81632.1825 679.1243 0.0000 0.0000 24261.0310 -37340.3239 308.3123 -61601.3549 -37175.3367 309.1397 -229.9783 -218.9995 351070.7452 3.1789 2.7720 PRESSURE: 40173500 415.167 111.587 43.4277 111.587 406.914 326.285 43.4277 326.285 494.918 GPRESSURE: 40173500 521.264 323.819 -54.1161 112.395 398.547 349.782 88.1031 27.9402 467.63 PRESSAVG: 40173500 25.2177 41.2065 38.2087 41.2065 5.41186 -26.9751 38.2087 -26.9751 2.24722 GPRESSAVG: 40173500 27.2965 40.9226 38.438 43.2402 4.15468 -27.2187 37.6796 -27.9518 1.96979 TIMING: 40173500 CPU: 13751.2, 0.00926883/step Wall: 13751.2, 0.00926883/step, 25.3001 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40173500 1919.8581 10382.0662 6867.3572 91.1093 -81706.1540 809.6315 0.0000 0.0000 24271.4365 -37364.6953 308.4446 -61636.1318 -37190.5021 309.3934 438.9998 462.4803 350474.9897 10.9589 11.1403 LDB: ============= START OF LOAD BALANCING ============== 13755.5 LDB: ============== END OF LOAD BALANCING =============== 13755.5 LDB: =============== DONE WITH MIGRATION ================ 13755.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13755.9 LDB: Largest compute 454 load 0.043321 is 13.2% of average load 0.328556 LDB: Average compute 0.011207 is 3.4% of average load 0.328556 LDB: TIME 13755.9 LOAD: AVG 0.328556 MAX 0.354318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13755.9 LOAD: AVG 0.328556 MAX 0.354318 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13755.9 LOAD: AVG 0.328556 MAX 0.346397 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13755.9 LDB: =============== DONE WITH MIGRATION ================ 13755.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40174000 -189.282 82.0298 -47.4802 82.0298 154.96 45.0943 -47.4802 45.0943 -213.322 GPRESSURE: 40174000 -280.512 145.311 -48.6574 -55.2727 246.776 -17.8827 -24.4618 -8.83274 -206.038 PRESSAVG: 40174000 -42.48 22.1286 -9.76785 22.1286 -29.3786 -48.5612 -9.76785 -48.5612 5.93136 GPRESSAVG: 40174000 -42.5429 21.0592 -9.89154 21.2288 -29.4402 -47.7169 -7.11757 -49.5505 5.05618 TIMING: 40174000 CPU: 13755.8, 0.00927094/step Wall: 13755.8, 0.00927094/step, 25.3045 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40174000 1922.2041 10473.3963 6882.1639 81.3573 -81909.7046 776.0306 0.0000 0.0000 24285.3412 -37489.2112 308.6213 -61774.5524 -37315.7528 308.5246 -82.5479 -79.9248 349860.0374 -21.9757 -22.3090 PRESSURE: 40174500 45.6165 -33.3155 -453.293 -33.3155 -230.23 93.7695 -453.293 93.7695 405.213 GPRESSURE: 40174500 242.801 131.888 -419.256 -24.4014 -149.086 151.903 -265.738 41.8447 236.051 PRESSAVG: 40174500 46.9912 22.8115 -2.55184 22.8115 -29.1083 -30.2522 -2.55184 -30.2522 32.1845 GPRESSAVG: 40174500 47.8124 22.5928 -1.29575 23.6372 -28.8872 -29.0626 -4.2082 -28.6929 33.4594 TIMING: 40174500 CPU: 13760.5, 0.0093301/step Wall: 13760.5, 0.0093301/step, 25.4647 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40174500 1911.8316 10342.4624 6915.6961 89.5795 -81341.7499 539.2163 0.0000 0.0000 24261.6810 -37281.2831 308.3206 -61542.9641 -37106.5432 309.4132 73.5334 109.9218 349561.1820 16.6891 17.4615 PRESSURE: 40175000 -136.121 40.0143 -35.7824 40.0143 -144.045 -352.882 -35.7824 -352.882 -533.527 GPRESSURE: 40175000 -44.6276 27.6304 148.639 2.1582 -59.1041 -297.569 51.2005 -385.72 -679.461 PRESSAVG: 40175000 -74.3463 81.466 -6.36639 81.466 52.7719 -22.3071 -6.36639 -22.3071 -25.5931 GPRESSAVG: 40175000 -74.4229 81.8751 -7.58459 80.3579 53.3634 -21.2058 -7.40815 -21.3395 -24.8718 TIMING: 40175000 CPU: 13765.1, 0.0092482/step Wall: 13765.1, 0.0092482/step, 25.2399 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40175000 1922.6980 10379.8779 6874.8374 88.9047 -81440.5584 554.0404 0.0000 0.0000 24209.5768 -37410.6232 307.6585 -61620.2000 -37234.4808 308.7245 -271.2308 -261.0643 350134.7516 -15.7225 -15.3104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40175000 WRITING COORDINATES TO DCD FILE AT STEP 40175000 WRITING COORDINATES TO RESTART FILE AT STEP 40175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40175000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13770.4 LDB: ============== END OF LOAD BALANCING =============== 13770.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13770.4 LDB: ============= START OF LOAD BALANCING ============== 13770.7 LDB: Largest compute 898 load 0.042627 is 12.9% of average load 0.329324 LDB: Average compute 0.011236 is 3.4% of average load 0.329324 LDB: TIME 13770.7 LOAD: AVG 0.329324 MAX 0.356529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13770.7 LOAD: AVG 0.329324 MAX 0.356529 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13770.8 LOAD: AVG 0.329324 MAX 0.347049 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13770.8 LDB: =============== DONE WITH MIGRATION ================ 13770.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40175500 368.753 -404.491 -17.753 -404.491 -53.2679 -196.527 -17.753 -196.527 93.1437 GPRESSURE: 40175500 367.869 -335.57 19.4111 -428.333 52.8761 -85.1047 -93.7763 -100.105 82.6154 PRESSAVG: 40175500 -105.784 28.7101 -11.4738 28.7101 89.2601 -48.9956 -11.4738 -48.9956 8.49938 GPRESSAVG: 40175500 -106.377 29.9586 -11.9177 28.1969 90.0916 -47.9734 -11.1932 -47.8839 7.85404 TIMING: 40175500 CPU: 13769.8, 0.0093837/step Wall: 13769.8, 0.0093837/step, 25.6084 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40175500 1872.3059 10341.0847 6848.2417 87.6773 -81613.7860 536.3329 0.0000 0.0000 24408.1030 -37520.0406 310.1813 -61928.1436 -37337.8817 308.4512 136.2097 167.7868 348953.9655 -2.6750 -2.8104 PRESSURE: 40176000 -358.3 -354.895 -388.384 -354.895 730.714 -194.428 -388.384 -194.428 -341.86 GPRESSURE: 40176000 -129.813 -319.435 -407.432 -266.153 514.741 -166.597 -350.508 -110.235 -311.425 PRESSAVG: 40176000 -42.9536 -64.8638 -9.32625 -64.8638 12.9609 -6.87937 -9.32625 -6.87937 17.8123 GPRESSAVG: 40176000 -44.2611 -65.4084 -10.1532 -62.7953 11.1928 -6.23498 -8.65704 -5.96919 16.8025 TIMING: 40176000 CPU: 13774.4, 0.00929309/step Wall: 13774.4, 0.00929309/step, 25.3598 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40176000 1906.0820 10368.0099 6845.8968 86.5966 -81580.1430 743.4683 0.0000 0.0000 24367.1829 -37262.9066 309.6613 -61630.0894 -37091.2939 308.9411 10.1847 24.5010 349600.6104 -4.0601 -5.4219 PRESSURE: 40176500 -262.255 -253.876 -345.333 -253.876 131.822 -128.835 -345.333 -128.835 342.649 GPRESSURE: 40176500 -84.4349 -152.528 -241.045 -392.96 161.981 -156.747 -327.359 -88.9681 228.162 PRESSAVG: 40176500 -7.89642 -34.4712 -5.6008 -34.4712 -27.4505 -10.3931 -5.6008 -10.3931 -9.27654 GPRESSAVG: 40176500 -6.91693 -34.5224 -4.31687 -34.5338 -29.3568 -8.5989 -4.77169 -9.60134 -8.56558 TIMING: 40176500 CPU: 13779.1, 0.00940543/step Wall: 13779.1, 0.00940543/step, 25.6651 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40176500 1871.6248 10436.8228 6861.5855 90.7065 -81610.0461 766.6845 0.0000 0.0000 24501.7256 -37080.8964 311.3711 -61582.6219 -36898.4227 310.9795 70.7383 101.9030 350734.6020 -14.8745 -14.9464 LDB: ============= START OF LOAD BALANCING ============== 13785.3 LDB: ============== END OF LOAD BALANCING =============== 13785.3 LDB: =============== DONE WITH MIGRATION ================ 13785.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13785.7 LDB: Largest compute 898 load 0.043410 is 13.2% of average load 0.329287 LDB: Average compute 0.011258 is 3.4% of average load 0.329287 LDB: TIME 13785.7 LOAD: AVG 0.329287 MAX 0.357743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13785.7 LOAD: AVG 0.329287 MAX 0.357743 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13785.7 LOAD: AVG 0.329287 MAX 0.346765 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13785.7 LDB: =============== DONE WITH MIGRATION ================ 13785.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40177000 -210.101 113.915 86.2584 113.915 537.94 45.7541 86.2584 45.7541 -465.31 GPRESSURE: 40177000 -200.162 152.028 154.812 -10.5555 592.497 49.2015 74.6958 71.3633 -477.49 PRESSAVG: 40177000 14.7567 2.90701 10.3991 2.90701 32.9626 16.0864 10.3991 16.0864 -5.77543 GPRESSAVG: 40177000 12.4927 1.99717 11.9996 1.21588 34.9924 14.1367 10.3983 15.8133 -6.80285 TIMING: 40177000 CPU: 13783.8, 0.00938717/step Wall: 13783.8, 0.00938717/step, 25.6139 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40177000 1855.9644 10461.5779 6884.5430 82.9307 -81667.0802 752.7720 0.0000 0.0000 24549.2859 -37080.0062 311.9755 -61629.2921 -36899.9028 310.1118 -45.8236 -28.3847 351053.3183 13.9813 13.5608 PRESSURE: 40177500 130.428 -186.447 361.408 -186.447 512.646 -50.5998 361.408 -50.5998 -24.6415 GPRESSURE: 40177500 212.764 -124.49 291.972 -193.037 550.301 51.34 263.401 -205.419 -103.29 PRESSAVG: 40177500 -60.378 -31.0358 -1.44647 -31.0358 46.4466 6.43085 -1.44647 6.43085 -0.74297 GPRESSAVG: 40177500 -59.3105 -31.0906 -3.45369 -29.991 45.5827 6.59549 -1.34636 6.92812 -3.49071 TIMING: 40177500 CPU: 13788.5, 0.00924836/step Wall: 13788.5, 0.00924836/step, 25.2339 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40177500 1890.0654 10489.8260 6909.7122 97.4522 -81736.3939 826.2447 0.0000 0.0000 24373.1117 -37149.9817 309.7367 -61523.0934 -36971.2829 310.6406 206.1442 219.9249 349817.4678 -4.8915 -5.7395 PRESSURE: 40178000 585.262 94.196 333.925 94.196 -146.275 -188.359 333.925 -188.359 -276.382 GPRESSURE: 40178000 451.53 -64.3045 292.903 182.666 -70.9224 -15.981 203.881 -208.127 -121.856 PRESSAVG: 40178000 1.80316 -5.18255 46.9208 -5.18255 30.3767 -32.7493 46.9208 -32.7493 6.02455 GPRESSAVG: 40178000 2.04306 -9.48432 46.6644 -6.10308 29.3829 -30.7794 47.6894 -34.1118 5.90256 TIMING: 40178000 CPU: 13793.1, 0.00929423/step Wall: 13793.1, 0.00929423/step, 25.3577 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40178000 1933.3840 10564.3809 6905.6031 97.8381 -81533.5957 686.5628 0.0000 0.0000 24419.7127 -36926.1140 310.3289 -61345.8267 -36745.7284 311.0587 54.2017 86.2507 349302.6681 12.7348 12.4428 PRESSURE: 40178500 276.089 407.364 115.079 407.364 -12.1428 -64.635 115.079 -64.635 616.613 GPRESSURE: 40178500 349.538 384.46 86.2801 317.055 86.6751 -52.2314 159.954 -145.166 444.243 PRESSAVG: 40178500 33.4163 -14.669 4.44801 -14.669 -42.4616 -62.0881 4.44801 -62.0881 3.49662 GPRESSAVG: 40178500 32.3497 -13.1556 3.77601 -14.5003 -41.8468 -63.2186 5.06999 -62.3575 3.06486 TIMING: 40178500 CPU: 13797.7, 0.00929529/step Wall: 13797.7, 0.00929529/step, 25.3594 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40178500 1902.2274 10449.2140 6826.9569 81.8470 -81471.1261 676.8272 0.0000 0.0000 24426.7986 -37107.2550 310.4189 -61534.0535 -36934.0701 310.4352 293.5197 293.4855 350379.8490 -1.8496 -2.1441 LDB: ============= START OF LOAD BALANCING ============== 13800.2 LDB: ============== END OF LOAD BALANCING =============== 13800.2 LDB: =============== DONE WITH MIGRATION ================ 13800.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13800.6 LDB: Largest compute 1118 load 0.043048 is 13.1% of average load 0.329527 LDB: Average compute 0.011257 is 3.4% of average load 0.329527 LDB: TIME 13800.6 LOAD: AVG 0.329527 MAX 0.350161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13800.6 LOAD: AVG 0.329527 MAX 0.350161 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13800.6 LOAD: AVG 0.329527 MAX 0.347204 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13800.6 LDB: =============== DONE WITH MIGRATION ================ 13800.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40179000 -589.815 -365.956 103.394 -365.956 -561.365 251.283 103.394 251.283 -461.075 GPRESSURE: 40179000 -641.189 -258.693 24.3526 -295.948 -571.408 37.4672 36.6554 182.059 -346.487 PRESSAVG: 40179000 -63.4667 10.6349 2.21485 10.6349 47.0706 -13.9879 2.21485 -13.9879 16.0991 GPRESSAVG: 40179000 -63.0751 11.3415 2.02227 12.3851 46.5247 -14.0382 1.99122 -15.9741 16.1776 TIMING: 40179000 CPU: 13802.4, 0.00921885/step Wall: 13802.4, 0.00921885/step, 25.1495 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40179000 1916.3844 10464.6651 6884.0722 90.6306 -81575.1593 598.5329 0.0000 0.0000 24253.4180 -37367.4559 308.2156 -61620.8740 -37191.5639 309.9863 -537.4182 -519.6945 350219.6045 -0.0990 -0.1242 PRESSURE: 40179500 -288.069 86.9725 -226.043 86.9725 -258.059 -43.4192 -226.043 -43.4192 -352.921 GPRESSURE: 40179500 -355.087 100.378 -285.91 -58.5219 -220.609 60.0484 3.35775 50.4718 -227.815 PRESSAVG: 40179500 -21.3941 0.27122 -32.2857 0.27122 -48.6783 -7.19125 -32.2857 -7.19125 -6.40302 GPRESSAVG: 40179500 -23.6083 -2.27424 -32.512 -0.915228 -49.1222 -8.62554 -33.4681 -6.93604 -6.06072 TIMING: 40179500 CPU: 13807, 0.00921558/step Wall: 13807, 0.00921558/step, 25.1393 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40179500 1909.4964 10427.3906 6901.2466 87.0593 -81612.1765 646.3137 0.0000 0.0000 24267.0948 -37373.5751 308.3894 -61640.6699 -37201.1949 308.4798 -299.6828 -267.8369 352163.9374 -25.4918 -26.2637 WRITING COORDINATES TO DCD FILE AT STEP 40180000 WRITING COORDINATES TO RESTART FILE AT STEP 40180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40180000 -50.1987 200.225 -127.64 200.225 39.3065 -83.9704 -127.64 -83.9704 410.737 GPRESSURE: 40180000 200.776 112.862 -169.502 273.686 -29.6424 -126.124 -152.259 21.6345 385.02 PRESSAVG: 40180000 37.7651 28.1217 -25.5465 28.1217 18.652 57.4361 -25.5465 57.4361 15.506 GPRESSAVG: 40180000 36.0228 27.6891 -25.3782 30.9457 17.8355 57.5292 -26.6184 57.9117 16.4449 TIMING: 40180000 CPU: 13811.6, 0.00926149/step Wall: 13811.6, 0.00926149/step, 25.2633 hours remaining, 3847.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40180000 1841.4794 10411.3446 6908.3833 90.3443 -81546.0763 670.5237 0.0000 0.0000 24332.9046 -37291.0964 309.2257 -61624.0010 -37113.8314 310.0339 133.2816 185.3847 349198.2882 23.9744 23.4344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40180000 LDB: ============= START OF LOAD BALANCING ============== 13815 LDB: ============== END OF LOAD BALANCING =============== 13815 LDB: =============== DONE WITH MIGRATION ================ 13815 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13815.4 LDB: Largest compute 1404 load 0.042951 is 13.0% of average load 0.329444 LDB: Average compute 0.011274 is 3.4% of average load 0.329444 LDB: TIME 13815.4 LOAD: AVG 0.329444 MAX 0.351068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13815.4 LOAD: AVG 0.329444 MAX 0.351068 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13815.4 LOAD: AVG 0.329444 MAX 0.347146 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13815.4 LDB: =============== DONE WITH MIGRATION ================ 13815.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40180500 -125.941 256.964 145.276 256.964 -114.098 267.641 145.276 267.641 -131.645 GPRESSURE: 40180500 -183.047 124.058 186.387 -7.57031 -64.4425 181.259 -98.1083 238.36 -88.0786 PRESSAVG: 40180500 58.1936 14.2686 -36.1316 14.2686 -10.8931 44.6275 -36.1316 44.6275 7.61094 GPRESSAVG: 40180500 58.5413 14.6478 -36.1511 14.7502 -11.4037 44.566 -35.2984 45.4361 9.52532 TIMING: 40180500 CPU: 13816.2, 0.00924713/step Wall: 13816.2, 0.00924713/step, 25.2228 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40180500 1909.5458 10535.5005 6893.2824 78.7018 -81291.3065 554.8576 0.0000 0.0000 24329.3435 -36990.0750 309.1805 -61319.4185 -36810.0963 310.4797 -123.8945 -111.8561 349621.3996 18.3038 18.8876 PRESSURE: 40181000 186.154 85.9364 40.1444 85.9364 223.636 10.2595 40.1444 10.2595 821.822 GPRESSURE: 40181000 227.011 58.195 187.128 31.4901 179.289 -28.6025 121.189 173.536 860.91 PRESSAVG: 40181000 -44.0591 -10.7033 -52.1618 -10.7033 68.892 19.2214 -52.1618 19.2214 20.5545 GPRESSAVG: 40181000 -43.8292 -10.332 -50.9753 -8.9474 70.1174 18.0926 -52.992 17.8361 19.4887 TIMING: 40181000 CPU: 13820.8, 0.00923847/step Wall: 13820.8, 0.00923847/step, 25.1979 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40181000 1897.5325 10448.4585 6933.3791 86.6174 -81712.2937 863.3759 0.0000 0.0000 24613.3766 -36869.5537 312.7900 -61482.9303 -36682.7976 311.4868 410.5375 422.4033 350004.6554 15.1291 15.2590 PRESSURE: 40181500 -166.547 -15.5896 247.969 -15.5896 461.834 -122.602 247.969 -122.602 -37.9749 GPRESSURE: 40181500 -188.047 91.1817 324.82 -144.942 471.004 -33.0278 326.351 -31.6938 44.863 PRESSAVG: 40181500 -26.6381 -38.1425 -77.9879 -38.1425 33.4681 31.4204 -77.9879 31.4204 1.23726 GPRESSAVG: 40181500 -26.2006 -38.7098 -76.9847 -40.3828 33.8384 32.6676 -78.0489 31.2683 -0.294687 TIMING: 40181500 CPU: 13825.5, 0.00929787/step Wall: 13825.5, 0.00929787/step, 25.3586 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40181500 1898.9870 10438.0680 6854.7808 77.5345 -81262.7640 427.1553 0.0000 0.0000 24474.9613 -37091.2771 311.0310 -61566.2384 -36914.4198 311.5683 85.7708 109.2732 350154.3845 2.6891 2.4477 LDB: ============= START OF LOAD BALANCING ============== 13829.8 LDB: ============== END OF LOAD BALANCING =============== 13829.8 LDB: =============== DONE WITH MIGRATION ================ 13829.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13830.2 LDB: Largest compute 1382 load 0.042078 is 12.8% of average load 0.329701 LDB: Average compute 0.011265 is 3.4% of average load 0.329701 LDB: TIME 13830.2 LOAD: AVG 0.329701 MAX 0.35627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13830.2 LOAD: AVG 0.329701 MAX 0.35627 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13830.2 LOAD: AVG 0.329701 MAX 0.347618 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13830.2 LDB: =============== DONE WITH MIGRATION ================ 13830.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40182000 334.012 -118.903 25.199 -118.903 101.246 148.539 25.199 148.539 -174.279 GPRESSURE: 40182000 574.268 -50.8208 166.774 -192.861 124.305 179.462 15.1984 111.987 -341.929 PRESSAVG: 40182000 -3.04902 -0.460341 -23.1128 -0.460341 11.7607 24.2865 -23.1128 24.2865 1.91765 GPRESSAVG: 40182000 -2.10017 -0.526208 -24.28 0.865246 12.2239 23.3542 -21.7414 23.6953 2.65106 TIMING: 40182000 CPU: 13830.1, 0.0093061/step Wall: 13830.1, 0.0093061/step, 25.3798 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40182000 2013.3230 10391.2901 6909.7079 88.6562 -81555.6757 758.6332 0.0000 0.0000 24292.4796 -37101.5858 308.7120 -61394.0653 -36922.8317 310.4349 86.9930 118.8813 348120.5990 3.5431 4.2583 PRESSURE: 40182500 83.4314 -369.141 -67.9222 -369.141 -499.321 199.868 -67.9222 199.868 233.556 GPRESSURE: 40182500 84.8001 -111.459 -13.9637 -337.254 -402.815 323.384 92.6243 63.176 207.641 PRESSAVG: 40182500 34.8239 -26.7 -43.1657 -26.7 -28.6327 69.5657 -43.1657 69.5657 -15.7733 GPRESSAVG: 40182500 34.8054 -25.957 -42.045 -27.0787 -28.3037 70.0967 -43.1231 68.3687 -15.3492 TIMING: 40182500 CPU: 13834.8, 0.00923335/step Wall: 13834.8, 0.00923335/step, 25.1801 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40182500 1915.5388 10571.0845 6872.7482 87.8613 -81311.2146 567.6876 0.0000 0.0000 24471.9850 -36824.3091 310.9932 -61296.2941 -36640.7663 310.7110 -60.7776 -36.7913 350310.2796 -3.1940 -2.9492 PRESSURE: 40183000 225.936 -151.093 -31.3417 -151.093 -267.712 -89.6494 -31.3417 -89.6494 -215.769 GPRESSURE: 40183000 248.353 -55.3664 -73.3176 -77.5848 -196.627 -101.533 -84.439 -236.927 -258.791 PRESSAVG: 40183000 22.2334 -69.0802 -22.3234 -69.0802 21.9684 65.095 -22.3234 65.095 5.29868 GPRESSAVG: 40183000 22.8127 -71.1097 -22.2547 -67.0037 21.4795 64.4916 -21.871 64.62 7.1402 TIMING: 40183000 CPU: 13839.4, 0.00927187/step Wall: 13839.4, 0.00927187/step, 25.2839 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40183000 1949.1638 10356.0853 6929.3262 86.8643 -81259.7315 632.1063 0.0000 0.0000 24311.1767 -36995.0088 308.9496 -61306.1855 -36809.8727 311.0119 -85.8483 -69.0217 349979.5633 16.5002 17.1441 LDB: ============= START OF LOAD BALANCING ============== 13844.6 LDB: ============== END OF LOAD BALANCING =============== 13844.6 LDB: =============== DONE WITH MIGRATION ================ 13844.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13845 LDB: Largest compute 3083 load 0.042169 is 12.8% of average load 0.330029 LDB: Average compute 0.011262 is 3.4% of average load 0.330029 LDB: TIME 13845 LOAD: AVG 0.330029 MAX 0.355166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13845 LOAD: AVG 0.330029 MAX 0.355166 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13845 LOAD: AVG 0.330029 MAX 0.347461 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13845 LDB: =============== DONE WITH MIGRATION ================ 13845 Info: useSync: 1 useProxySync: 0 PRESSURE: 40183500 -6.4707 310.197 -251.491 310.197 603.838 114.512 -251.491 114.512 106.688 GPRESSURE: 40183500 -6.1136 63.0753 -409.387 241.182 596.985 312.357 -139.044 -6.61226 147.993 PRESSAVG: 40183500 103.277 17.6434 -37.8572 17.6434 -43.4281 16.5113 -37.8572 16.5113 -12.2657 GPRESSAVG: 40183500 104.359 17.5782 -38.6703 16.5704 -43.7947 16.0618 -38.9255 17.7859 -11.5124 TIMING: 40183500 CPU: 13844, 0.00928795/step Wall: 13844, 0.00928795/step, 25.3264 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40183500 1901.4429 10589.0766 6879.4711 103.2890 -81536.7449 711.1614 0.0000 0.0000 24456.0178 -36896.2860 310.7903 -61352.3039 -36719.9185 311.7394 234.6849 246.2883 350613.6134 15.8609 16.3506 PRESSURE: 40184000 -65.433 -121.735 -344.797 -121.735 -433.474 -216.804 -344.797 -216.804 -100.683 GPRESSURE: 40184000 24.6208 -112.838 -413.13 -52.6497 -545.606 -184.523 -453.642 -35.5199 -112.325 PRESSAVG: 40184000 75.4967 68.9973 -4.81045 68.9973 -8.6669 46.2978 -4.81045 46.2978 29.559 GPRESSAVG: 40184000 75.7747 70.125 -3.96312 70.2276 -8.25496 46.3092 -4.3858 46.0816 30.1852 TIMING: 40184000 CPU: 13848.7, 0.00934993/step Wall: 13848.7, 0.00934993/step, 25.4941 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40184000 1914.7131 10441.2896 6835.9302 85.2707 -81460.9715 577.1112 0.0000 0.0000 24692.8514 -36913.8053 313.8000 -61606.6567 -36728.8020 310.7316 -199.8632 -211.1034 349902.9067 32.1296 32.5683 PRESSURE: 40184500 -201.725 87.6407 75.2993 87.6407 -463.574 -11.5141 75.2993 -11.5141 271.952 GPRESSURE: 40184500 -246.666 -21.2871 0.037752 90.8287 -285.472 194.482 -26.6166 -25.5249 249.216 PRESSAVG: 40184500 12.3555 5.71124 -40.3833 5.71124 28.5676 6.63876 -40.3833 6.63876 -5.45025 GPRESSAVG: 40184500 13.1017 5.18636 -41.6941 5.00441 29.5959 6.33956 -40.5686 6.66509 -4.23832 TIMING: 40184500 CPU: 13853.4, 0.00932805/step Wall: 13853.4, 0.00932805/step, 25.4332 hours remaining, 3847.394531 MB of memory in use. ENERGY: 40184500 1935.2162 10546.9933 6924.4697 92.3219 -81424.7532 657.8927 0.0000 0.0000 24206.7138 -37061.1456 307.6221 -61267.8594 -36889.2800 310.7015 -131.1156 -94.3074 351813.5493 11.8243 12.8198 LDB: ============= START OF LOAD BALANCING ============== 13859.5 LDB: ============== END OF LOAD BALANCING =============== 13859.5 LDB: =============== DONE WITH MIGRATION ================ 13859.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13859.9 LDB: Largest compute 1642 load 0.042473 is 13.0% of average load 0.327242 LDB: Average compute 0.011211 is 3.4% of average load 0.327242 LDB: TIME 13859.9 LOAD: AVG 0.327242 MAX 0.358081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3847.39 MB LDB: TIME 13859.9 LOAD: AVG 0.327242 MAX 0.358081 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: TIME 13859.9 LOAD: AVG 0.327242 MAX 0.344752 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3847.39 MB LDB: ============== END OF LOAD BALANCING =============== 13859.9 LDB: =============== DONE WITH MIGRATION ================ 13859.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40185000 WRITING COORDINATES TO RESTART FILE AT STEP 40185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40185000 133.843 142.607 -686.321 142.607 248.597 -48.7464 -686.321 -48.7464 96.8994 GPRESSURE: 40185000 225.6 146.492 -746.105 -59.8669 175.485 -172.909 -507.842 6.49339 114.251 PRESSAVG: 40185000 -10.1578 47.0479 -9.95773 47.0479 15.5498 -30.8859 -9.95773 -30.8859 28.6876 GPRESSAVG: 40185000 -9.86451 45.2879 -10.6179 47.4154 14.3069 -30.4331 -11.0073 -28.5877 30.0899 TIMING: 40185000 CPU: 13858, 0.00932018/step Wall: 13858, 0.00932018/step, 25.4104 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40185000 1925.7447 10446.4625 6869.2145 92.8063 -81705.1558 879.2910 0.0000 0.0000 24423.0607 -37068.5761 310.3714 -61491.6368 -36896.8704 310.4400 159.7797 171.7786 350564.7798 11.3599 11.5107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40185000 PRESSURE: 40185500 249.569 222.695 -27.915 222.695 -426.366 -121.861 -27.915 -121.861 -403.388 GPRESSURE: 40185500 242.308 220.33 -8.55374 209.672 -335.451 -43.9117 -74.7032 -268.366 -354.826 PRESSAVG: 40185500 69.3593 -32.1416 -43.8684 -32.1416 -53.4502 7.05009 -43.8684 7.05009 -11.3062 GPRESSAVG: 40185500 68.1425 -30.7193 -43.7885 -32.3352 -53.9489 6.86343 -43.6565 5.95416 -9.63427 TIMING: 40185500 CPU: 13862.6, 0.00921868/step Wall: 13862.6, 0.00921868/step, 25.1324 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40185500 1880.1981 10392.9664 6866.4364 91.7214 -81233.6394 507.5018 0.0000 0.0000 24471.8920 -37022.9234 310.9920 -61494.8154 -36840.5503 309.5855 -193.3948 -149.3229 350731.2981 1.5343 1.5198 PRESSURE: 40186000 411.849 -25.4868 235.36 -25.4868 105.03 -75.7156 235.36 -75.7156 -171 GPRESSURE: 40186000 441.694 -23.2442 377.295 -129.747 208.444 -86.4103 193.791 87.6746 -186.139 PRESSAVG: 40186000 19.9124 19.7661 -33.0483 19.7661 12.0763 6.63631 -33.0483 6.63631 18.3552 GPRESSAVG: 40186000 19.3995 20.7639 -31.7034 21.3648 12.0699 7.98468 -34.2965 7.28615 18.8384 TIMING: 40186000 CPU: 13867.3, 0.00928185/step Wall: 13867.3, 0.00928185/step, 25.3034 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40186000 1901.3393 10381.1664 6881.5469 91.6762 -81589.3973 672.3533 0.0000 0.0000 24439.0259 -37222.2893 310.5743 -61661.3152 -37041.2386 309.5402 115.2928 154.6665 349050.6594 16.7813 16.7693 PRESSURE: 40186500 -401.08 218.446 -248.356 218.446 12.6477 23.3985 -248.356 23.3985 -467.611 GPRESSURE: 40186500 -305.428 233.622 -225.001 179.609 -189.898 -100.962 -178.988 150.719 -326.299 PRESSAVG: 40186500 39.3688 15.9464 -2.60074 15.9464 -25.5443 -16.6536 -2.60074 -16.6536 4.55059 GPRESSAVG: 40186500 38.4501 14.2886 -4.94981 16.4409 -25.6668 -15.343 -0.431351 -15.7962 6.31256 TIMING: 40186500 CPU: 13871.9, 0.00925183/step Wall: 13871.9, 0.00925183/step, 25.2202 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40186500 1949.7035 10419.1053 6944.6590 99.2387 -81341.5926 491.6219 0.0000 0.0000 24281.8223 -37155.4419 308.5766 -61437.2642 -36983.2251 309.5323 -285.3479 -273.8750 350159.2964 6.1251 6.3653 LDB: ============= START OF LOAD BALANCING ============== 13874.4 LDB: ============== END OF LOAD BALANCING =============== 13874.4 LDB: =============== DONE WITH MIGRATION ================ 13874.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13874.7 LDB: Largest compute 1972 load 0.044867 is 13.6% of average load 0.330077 LDB: Average compute 0.011285 is 3.4% of average load 0.330077 LDB: TIME 13874.7 LOAD: AVG 0.330077 MAX 0.351993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 13874.8 LOAD: AVG 0.330077 MAX 0.351993 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 13874.8 LOAD: AVG 0.330077 MAX 0.348017 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 13874.8 LDB: =============== DONE WITH MIGRATION ================ 13874.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40187000 -404.595 255.758 -207.132 255.758 -67.6211 -134.329 -207.132 -134.329 -251.294 GPRESSURE: 40187000 -380.05 209.415 -185.995 200.474 10.9243 -84.9649 -167.687 -250.57 -265.311 PRESSAVG: 40187000 -37.4723 32.4949 15.8077 32.4949 39.7232 1.42245 15.8077 1.42245 -26.653 GPRESSAVG: 40187000 -38.6837 32.5907 16.5518 30.855 40.3829 2.17859 16.5959 1.82015 -27.0122 TIMING: 40187000 CPU: 13876.5, 0.00924725/step Wall: 13876.5, 0.00924725/step, 25.2065 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40187000 1930.5513 10422.8531 6852.6808 80.7313 -81455.0249 581.4074 0.0000 0.0000 24606.0059 -36980.7952 312.6963 -61586.8011 -36800.5333 310.1675 -241.1700 -211.4788 350462.2040 -8.1340 -8.4377 PRESSURE: 40187500 -39.3032 -43.6471 -233.315 -43.6471 -86.1527 -72.3984 -233.315 -72.3984 -85.9101 GPRESSURE: 40187500 77.4921 -146.273 -304.959 -80.9855 -31.668 -134.201 -166.693 147.511 -201.879 PRESSAVG: 40187500 13.1856 1.75649 -55.7718 1.75649 -19.8929 43.9854 -55.7718 43.9854 -12.129 GPRESSAVG: 40187500 13.5237 -0.634561 -56.5508 3.22332 -20.5894 43.9441 -56.3978 44.4139 -9.91243 TIMING: 40187500 CPU: 13881.2, 0.00925809/step Wall: 13881.2, 0.00925809/step, 25.2347 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40187500 1937.8044 10442.2230 6888.4025 87.2499 -81532.6472 725.4937 0.0000 0.0000 24359.8070 -37091.6667 309.5676 -61451.4737 -36904.5098 310.3318 -70.4553 -52.0183 349632.5651 -6.2788 -5.6594 PRESSURE: 40188000 85.4146 -122.414 -85.0416 -122.414 -129.028 24.7933 -85.0416 24.7933 180.301 GPRESSURE: 40188000 118.12 -60.1051 41.5462 -269.846 -53.1271 52.6887 -111.696 97.4918 146.415 PRESSAVG: 40188000 -38.8424 7.11702 4.25721 7.11702 -10.3396 -47.6415 4.25721 -47.6415 -7.75777 GPRESSAVG: 40188000 -37.9685 7.81388 1.07342 6.67197 -11.1975 -48.4733 4.35001 -48.1251 -8.95985 TIMING: 40188000 CPU: 13885.8, 0.00928291/step Wall: 13885.8, 0.0092829/step, 25.3011 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40188000 1861.0210 10441.5917 6924.9161 90.8646 -81764.3891 871.3013 0.0000 0.0000 24363.5034 -37211.1909 309.6146 -61574.6943 -37026.3792 310.4053 45.5627 70.4692 351073.4962 -18.9799 -19.3753 LDB: ============= START OF LOAD BALANCING ============== 13889.2 LDB: ============== END OF LOAD BALANCING =============== 13889.2 LDB: =============== DONE WITH MIGRATION ================ 13889.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13889.6 LDB: Largest compute 1382 load 0.042444 is 12.9% of average load 0.328554 LDB: Average compute 0.011216 is 3.4% of average load 0.328554 LDB: TIME 13889.6 LOAD: AVG 0.328554 MAX 0.359435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 13889.6 LOAD: AVG 0.328554 MAX 0.359435 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 13889.6 LOAD: AVG 0.328554 MAX 0.346189 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 13889.6 LDB: =============== DONE WITH MIGRATION ================ 13889.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40188500 183.03 404.921 88.0127 404.921 -244.742 0.697089 88.0127 0.697089 -50.4008 GPRESSURE: 40188500 255.981 348 47.1392 327.639 -230.214 -8.0025 -16.6937 -4.24071 -53.1092 PRESSAVG: 40188500 -7.53367 61.7357 -64.9919 61.7357 29.537 31.6961 -64.9919 31.6961 -11.6707 GPRESSAVG: 40188500 -7.35733 58.9604 -64.0896 62.9427 29.29 31.6039 -65.6673 30.3948 -11.4607 TIMING: 40188500 CPU: 13890.4, 0.00924487/step Wall: 13890.4, 0.00924487/step, 25.1961 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40188500 1906.2788 10426.9599 6962.1526 101.8041 -81567.1967 695.2484 0.0000 0.0000 24374.5975 -37100.1554 309.7556 -61474.7529 -36919.0180 310.5586 -37.3709 -9.1139 350899.7330 3.4442 3.4907 PRESSURE: 40189000 -138.66 -62.3916 -395.213 -62.3916 -69.1418 -221.659 -395.213 -221.659 414.468 GPRESSURE: 40189000 -142.855 -93.5885 -324.178 -174.406 186.722 -146.072 -495.204 -152.817 266.79 PRESSAVG: 40189000 -63.3616 9.86498 -74.0158 9.86498 -25.2609 -32.0267 -74.0158 -32.0267 3.95058 GPRESSAVG: 40189000 -63.0094 11.3005 -74.9597 9.63132 -25.4693 -32.4434 -73.5208 -31.8933 2.07851 TIMING: 40189000 CPU: 13895.1, 0.00927617/step Wall: 13895.1, 0.00927617/step, 25.2801 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40189000 1825.6399 10383.7966 6869.8977 96.5358 -81259.7716 574.9778 0.0000 0.0000 24074.5404 -37434.3834 305.9424 -61508.9238 -37259.0417 309.0288 68.8886 103.5521 349962.7466 -28.2240 -28.8001 PRESSURE: 40189500 -30.6431 209.199 -164.106 209.199 297.016 -133.186 -164.106 -133.186 -83.7103 GPRESSURE: 40189500 -7.39956 299.818 -90.2467 274.281 336.154 -80.4447 -247.568 -213.874 -172.165 PRESSAVG: 40189500 -71.2272 36.154 -6.2053 36.154 88.9824 6.35422 -6.2053 6.35422 10.4621 GPRESSAVG: 40189500 -73.0266 33.5677 -6.16987 35.5259 89.6483 6.894 -8.2166 5.11543 10.4931 TIMING: 40189500 CPU: 13899.7, 0.009182/step Wall: 13899.7, 0.009182/step, 25.0222 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40189500 1882.7879 10483.2044 6868.5204 104.5751 -81869.2865 831.9886 0.0000 0.0000 24594.2609 -37103.9492 312.5471 -61698.2101 -36936.9377 309.1711 60.8874 52.1965 350027.9597 9.4058 9.0382 LDB: ============= START OF LOAD BALANCING ============== 13904 LDB: ============== END OF LOAD BALANCING =============== 13904 LDB: =============== DONE WITH MIGRATION ================ 13904 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13904.3 LDB: Largest compute 1084 load 0.041027 is 12.5% of average load 0.329018 LDB: Average compute 0.011234 is 3.4% of average load 0.329018 LDB: TIME 13904.3 LOAD: AVG 0.329018 MAX 0.355872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 13904.3 LOAD: AVG 0.329018 MAX 0.355872 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 13904.3 LOAD: AVG 0.329018 MAX 0.346839 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 13904.3 LDB: =============== DONE WITH MIGRATION ================ 13904.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40190000 WRITING COORDINATES TO RESTART FILE AT STEP 40190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40190000 -166.396 -36.1389 -188.752 -36.1389 160.798 -21.1207 -188.752 -21.1207 -47.9095 GPRESSURE: 40190000 7.55235 -110.593 -140.216 10.7087 49.5873 -96.8759 -311.127 -158.311 -22.6921 PRESSAVG: 40190000 -10.6275 51.3538 -33.3365 51.3538 38.3378 63.8674 -33.3365 63.8674 -0.609683 GPRESSAVG: 40190000 -9.85253 53.4036 -32.8508 51.98 37.403 62.2543 -31.8353 64.5022 -0.35708 TIMING: 40190000 CPU: 13904.3, 0.00929172/step Wall: 13904.3, 0.00929172/step, 25.3199 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40190000 1915.0338 10499.8841 6887.2413 90.9028 -81398.9049 528.7475 0.0000 0.0000 24598.9608 -36878.1347 312.6068 -61477.0954 -36693.9467 310.7054 -17.8359 11.4825 349591.1421 9.0335 9.0645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40190000 PRESSURE: 40190500 -200.609 -255.834 -18.9725 -255.834 126.349 69.4869 -18.9725 69.4869 722.05 GPRESSURE: 40190500 -114.169 -392.471 53.6116 -87.0601 170.833 4.70741 -222.996 135.447 600.805 PRESSAVG: 40190500 -10.714 -32.0588 -61.2677 -32.0588 -2.6489 22.3359 -61.2677 22.3359 13.6032 GPRESSAVG: 40190500 -11.1224 -32.9337 -61.421 -29.7022 -1.36351 22.3766 -63.6129 23.5305 13.693 TIMING: 40190500 CPU: 13908.9, 0.00924745/step Wall: 13908.9, 0.00924745/step, 25.198 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40190500 1876.7574 10410.3841 6883.3892 87.7848 -81548.8937 832.0461 0.0000 0.0000 24284.6913 -37173.8408 308.6130 -61458.5322 -37001.7773 310.1699 215.9301 219.1563 350319.7416 0.0801 0.4024 PRESSURE: 40191000 -24.0294 -184.497 44.8247 -184.497 -215.807 -48.7674 44.8247 -48.7674 -195.774 GPRESSURE: 40191000 -44.1806 -208.399 26.3682 -94.4358 -191.54 -8.86598 56.4677 119.435 -93.6594 PRESSAVG: 40191000 58.5312 -1.00449 9.27294 -1.00449 -24.6412 -22.4738 9.27294 -22.4738 14.5821 GPRESSAVG: 40191000 59.3917 0.64814 8.48885 -0.360881 -23.978 -22.7678 9.05633 -23.0758 14.7038 TIMING: 40191000 CPU: 13913.6, 0.00927062/step Wall: 13913.6, 0.00927062/step, 25.2599 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40191000 1907.7581 10417.0719 6852.9130 94.4680 -81292.0706 353.5293 0.0000 0.0000 24377.1804 -37289.1500 309.7884 -61666.3304 -37114.5683 309.3083 -145.2034 -109.7935 350160.2715 16.1574 16.7058 LDB: ============= START OF LOAD BALANCING ============== 13918.8 LDB: ============== END OF LOAD BALANCING =============== 13918.8 LDB: =============== DONE WITH MIGRATION ================ 13918.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13919.2 LDB: Largest compute 898 load 0.041142 is 12.5% of average load 0.329924 LDB: Average compute 0.011274 is 3.4% of average load 0.329924 LDB: TIME 13919.2 LOAD: AVG 0.329924 MAX 0.352546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 13919.2 LOAD: AVG 0.329924 MAX 0.352546 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 13919.2 LOAD: AVG 0.329924 MAX 0.34723 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 13919.2 LDB: =============== DONE WITH MIGRATION ================ 13919.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40191500 754.321 115.693 -311.409 115.693 -156.756 164.951 -311.409 164.951 -52.3977 GPRESSURE: 40191500 677.861 76.7749 -337.696 41.4633 -245.748 266.951 -347.376 -80.2018 108.478 PRESSAVG: 40191500 24.4922 25.8344 -0.710144 25.8344 -49.1918 -38.7472 -0.710144 -38.7472 -9.29688 GPRESSAVG: 40191500 25.681 25.63 -0.490903 25.1034 -49.3164 -38.2991 -0.522873 -40.2087 -8.44486 TIMING: 40191500 CPU: 13918.2, 0.00927183/step Wall: 13918.2, 0.00927183/step, 25.2619 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40191500 1852.0792 10370.1361 6896.7239 96.6643 -81285.8625 453.2229 0.0000 0.0000 24567.0343 -37050.0017 312.2011 -61617.0361 -36858.9091 309.3295 181.7224 180.1971 348733.6225 -11.3322 -10.6934 PRESSURE: 40192000 -327.36 -47.5307 65.6616 -47.5307 -225.221 -101.48 65.6616 -101.48 -373.647 GPRESSURE: 40192000 -338.798 14.0437 -110.063 -103.293 -224.038 -163.483 -24.9547 -114.037 -305.695 PRESSAVG: 40192000 50.7261 34.7297 47.8429 34.7297 3.24879 -6.8654 47.8429 -6.8654 -4.80111 GPRESSAVG: 40192000 51.7527 34.8247 48.5399 35.886 3.83625 -6.97363 45.3937 -6.06018 -4.91033 TIMING: 40192000 CPU: 13922.8, 0.00925136/step Wall: 13922.8, 0.00925136/step, 25.2048 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40192000 1965.4121 10409.7416 6936.7332 95.4269 -81836.0282 664.0343 0.0000 0.0000 24243.3683 -37521.3118 308.0879 -61764.6801 -37343.0998 309.1002 -308.7424 -289.5104 349527.3166 16.3912 16.8929 PRESSURE: 40192500 -107.431 4.63483 279.807 4.63483 -508.748 114.494 279.807 114.494 -582.832 GPRESSURE: 40192500 -81.1414 84.5129 255.151 -179.315 -501.873 70.6898 209.964 260.029 -566.08 PRESSAVG: 40192500 78.0945 14.5639 37.2777 14.5639 -66.6728 39.8055 37.2777 39.8055 -6.56049 GPRESSAVG: 40192500 76.81 14.0207 35.3573 14.8349 -67.4077 39.253 39.1767 40.7 -4.93978 TIMING: 40192500 CPU: 13927.5, 0.00927831/step Wall: 13927.5, 0.00927831/step, 25.2769 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40192500 1867.5853 10327.8041 6903.1184 78.7919 -81565.8379 619.7033 0.0000 0.0000 24485.2003 -37283.6346 311.1611 -61768.8349 -37102.6304 308.5411 -399.6703 -383.0315 350391.3511 1.6204 1.4875 LDB: ============= START OF LOAD BALANCING ============== 13933.6 LDB: ============== END OF LOAD BALANCING =============== 13933.6 LDB: =============== DONE WITH MIGRATION ================ 13933.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13934 LDB: Largest compute 3381 load 0.044100 is 13.4% of average load 0.329808 LDB: Average compute 0.011249 is 3.4% of average load 0.329808 LDB: TIME 13934 LOAD: AVG 0.329808 MAX 0.353944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 13934 LOAD: AVG 0.329808 MAX 0.353944 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 13934 LOAD: AVG 0.329808 MAX 0.347617 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 13934 LDB: =============== DONE WITH MIGRATION ================ 13934 Info: useSync: 1 useProxySync: 0 PRESSURE: 40193000 -55.2165 -239.392 69.6544 -239.392 230.969 190.768 69.6544 190.768 64.0103 GPRESSURE: 40193000 -59.0235 -254.214 148.992 -284.055 298.222 146.17 -26.6566 334.58 12.0764 PRESSAVG: 40193000 -10.1746 -21.5581 4.21466 -21.5581 -27.848 -52.0287 4.21466 -52.0287 7.61413 GPRESSAVG: 40193000 -10.7733 -21.8187 5.71223 -19.3066 -27.8226 -53.0717 2.2575 -53.1424 9.26102 TIMING: 40193000 CPU: 13932.1, 0.00928258/step Wall: 13932.1, 0.00928258/step, 25.2873 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40193000 1909.8738 10350.9560 6929.6515 92.1395 -81591.4034 521.1138 0.0000 0.0000 24654.5213 -37133.1476 313.3129 -61787.6689 -36944.1303 309.3152 79.9209 83.7584 350092.2795 -10.1362 -9.7783 PRESSURE: 40193500 487.197 -61.1612 160.646 -61.1612 458.319 -304.185 160.646 -304.185 472.668 GPRESSURE: 40193500 448.653 -50.857 216.829 -18.9386 533.829 -344.405 145.265 -332.491 467.146 PRESSAVG: 40193500 23.2943 -24.3116 -15.5387 -24.3116 -25.1131 1.11371 -15.5387 1.11371 19.3427 GPRESSAVG: 40193500 23.0803 -24.2196 -14.335 -22.0748 -24.6768 0.21415 -14.478 1.37986 19.4426 TIMING: 40193500 CPU: 13936.7, 0.00925006/step Wall: 13936.7, 0.00925006/step, 25.1974 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40193500 1910.9760 10514.8157 6850.1145 91.8992 -81760.0078 836.7553 0.0000 0.0000 24330.7400 -37224.7070 309.1982 -61555.4471 -37048.5354 309.7890 472.7282 483.2093 349735.0466 5.8413 5.9487 PRESSURE: 40194000 -134.006 -65.7043 -6.00626 -65.7043 -500.855 14.7093 -6.00626 14.7093 -291.342 GPRESSURE: 40194000 -17.5602 -17.2783 26.9923 -154.263 -552.979 106.074 -20.5471 -46.9977 -339.331 PRESSAVG: 40194000 83.766 -27.9217 1.09418 -27.9217 -90.385 27.5875 1.09418 27.5875 26.8099 GPRESSAVG: 40194000 84.4945 -26.3139 1.67988 -30.0571 -89.67 28.3529 1.96083 26.3567 27.5652 TIMING: 40194000 CPU: 13941.3, 0.00920094/step Wall: 13941.3, 0.00920094/step, 25.0623 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40194000 1940.9911 10391.4045 6937.7335 92.3610 -81358.8693 478.7848 0.0000 0.0000 24276.2176 -37241.3766 308.5053 -61517.5942 -37073.6009 308.9977 -308.7343 -303.2902 350758.0652 6.7303 7.4632 PRESSURE: 40194500 -209.847 108.01 -133.701 108.01 401.316 -8.54341 -133.701 -8.54341 642.747 GPRESSURE: 40194500 -209.699 -20.3728 -57.2587 317.105 437.004 38.724 -71.9086 195.925 652.556 PRESSAVG: 40194500 31.4848 -15.9968 8.15509 -15.9968 -5.97718 22.3049 8.15509 22.3049 13.1639 GPRESSAVG: 40194500 31.3311 -17.5281 6.77548 -14.6611 -5.07566 23.4888 8.15066 23.5877 13.8737 TIMING: 40194500 CPU: 13946, 0.00925659/step Wall: 13946, 0.00925659/step, 25.2126 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40194500 1884.9558 10324.4304 6906.8366 79.2117 -81167.0700 606.9470 0.0000 0.0000 24246.7254 -37117.9631 308.1305 -61364.6884 -36941.7670 309.6850 278.0718 293.2870 351676.9138 12.8905 13.3764 LDB: ============= START OF LOAD BALANCING ============== 13948.4 LDB: ============== END OF LOAD BALANCING =============== 13948.4 LDB: =============== DONE WITH MIGRATION ================ 13948.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13948.8 LDB: Largest compute 1184 load 0.043220 is 13.1% of average load 0.329336 LDB: Average compute 0.011215 is 3.4% of average load 0.329336 LDB: TIME 13948.8 LOAD: AVG 0.329336 MAX 0.356899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 13948.8 LOAD: AVG 0.329336 MAX 0.356899 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 13948.8 LOAD: AVG 0.329336 MAX 0.347069 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 13948.8 LDB: =============== DONE WITH MIGRATION ================ 13948.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40195000 WRITING COORDINATES TO RESTART FILE AT STEP 40195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40195000 384.377 -183.954 78.1688 -183.954 16.043 131.731 78.1688 131.731 86.0144 GPRESSURE: 40195000 469.148 -215.083 58.5531 -57.8887 89.407 71.4056 162.132 38.5229 -32.761 PRESSAVG: 40195000 16.1315 -12.2997 33.6851 -12.2997 -8.71036 11.6802 33.6851 11.6802 -1.58638 GPRESSAVG: 40195000 14.9722 -13.9032 33.6728 -12.5917 -8.33291 10.8957 32.6272 9.05012 -1.96164 TIMING: 40195000 CPU: 13950.6, 0.00934659/step Wall: 13950.6, 0.00934659/step, 25.4565 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40195000 1888.8492 10481.7544 6899.0686 87.7138 -81353.2565 576.7519 0.0000 0.0000 24294.6483 -37124.4703 308.7396 -61419.1185 -36951.2140 309.9619 162.1449 175.2646 351242.3960 1.9449 1.5592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40195000 PRESSURE: 40195500 -114.952 -64.9705 236.415 -64.9705 -87.6753 -95.2059 236.415 -95.2059 -998.043 GPRESSURE: 40195500 -96.6954 -147.148 87.9583 36.0766 -89.7781 -167.376 261.344 -83.6695 -1007.96 PRESSAVG: 40195500 31.6138 -35.7104 95.0297 -35.7104 -14.7915 -8.25249 95.0297 -8.25249 -5.03297 GPRESSAVG: 40195500 30.2671 -32.007 96.2482 -33.8408 -13.3155 -8.2393 93.0299 -7.38091 -3.93768 TIMING: 40195500 CPU: 13955.3, 0.00929616/step Wall: 13955.3, 0.00929616/step, 25.3178 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40195500 1979.8387 10458.4449 6923.3533 87.6439 -81259.7608 455.5670 0.0000 0.0000 24261.3263 -37093.5868 308.3161 -61354.9131 -36917.3200 309.2003 -400.2236 -398.1457 352088.6042 3.9298 4.3380 PRESSURE: 40196000 -162.294 205.452 -42.7252 205.452 231.892 -226.002 -42.7252 -226.002 -19.1507 GPRESSURE: 40196000 -70.947 101.259 -128.716 181.712 303.141 -296.161 -157.345 -161.97 -167.181 PRESSAVG: 40196000 101.164 -50.8983 -13.6158 -50.8983 -88.0831 64.1946 -13.6158 64.1946 -8.24156 GPRESSAVG: 40196000 100.741 -54.1263 -12.5694 -51.6426 -89.097 64.2837 -12.9696 64.261 -9.32253 TIMING: 40196000 CPU: 13959.9, 0.00933138/step Wall: 13959.9, 0.00933138/step, 25.4125 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40196000 1864.9416 10387.8566 6900.1559 91.0168 -81283.5545 463.2205 0.0000 0.0000 24546.7238 -37029.6393 311.9430 -61576.3631 -36846.3616 310.0016 16.8158 21.6710 351377.9430 1.6130 0.7739 LDB: ============= START OF LOAD BALANCING ============== 13963.3 LDB: ============== END OF LOAD BALANCING =============== 13963.3 LDB: =============== DONE WITH MIGRATION ================ 13963.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13963.7 LDB: Largest compute 3084 load 0.043342 is 13.2% of average load 0.328828 LDB: Average compute 0.011216 is 3.4% of average load 0.328828 LDB: TIME 13963.7 LOAD: AVG 0.328828 MAX 0.362716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 13963.7 LOAD: AVG 0.328828 MAX 0.362716 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 13963.7 LOAD: AVG 0.328828 MAX 0.346702 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 13963.7 LDB: =============== DONE WITH MIGRATION ================ 13963.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40196500 563.299 -141.013 -174.558 -141.013 34.6742 -318.258 -174.558 -318.258 1241.24 GPRESSURE: 40196500 757.158 -247.3 15.2081 -228.895 69.4856 -178.956 -141.022 -209.493 1048.27 PRESSAVG: 40196500 -13.7989 -6.36399 -64.6238 -6.36399 -19.2465 -13.3582 -64.6238 -13.3582 10.5285 GPRESSAVG: 40196500 -13.9405 -6.0748 -64.207 -6.20394 -19.7726 -13.1632 -64.0485 -10.1287 8.94298 TIMING: 40196500 CPU: 13964.6, 0.00933721/step Wall: 13964.6, 0.00933721/step, 25.427 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40196500 1912.2008 10417.9639 6887.1166 91.1734 -81692.5813 763.4533 0.0000 0.0000 24630.7386 -36989.9348 313.0106 -61620.6733 -36808.6354 310.5244 613.0708 624.9710 350995.3917 -7.5057 -8.2567 PRESSURE: 40197000 -261.657 -352.738 -241.416 -352.738 -182.818 -21.5833 -241.416 -21.5833 -28.4852 GPRESSURE: 40197000 -375.005 -309.801 -235.048 -441.055 -83.2511 -188.645 -56.6008 38.9951 -31.5084 PRESSAVG: 40197000 0.291765 -21.4525 -1.14186 -21.4525 9.01279 9.66213 -1.14186 9.66213 0.802617 GPRESSAVG: 40197000 -0.688306 -21.2828 -0.507528 -22.9183 10.67 11.2959 -1.57785 9.63709 0.832578 TIMING: 40197000 CPU: 13969.3, 0.00935652/step Wall: 13969.3, 0.00935652/step, 25.4783 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40197000 1913.3739 10445.1646 6932.6695 78.9459 -81202.1991 489.9049 0.0000 0.0000 24238.1112 -37104.0291 308.0211 -61342.1402 -36928.6357 310.1764 -157.6535 -163.2547 351307.9512 3.3691 3.6048 PRESSURE: 40197500 -53.7 -24.4093 36.5272 -24.4093 443.329 -103.719 36.5272 -103.719 -247.777 GPRESSURE: 40197500 0.23393 32.4741 164.936 -104.201 380.944 -32.5893 12.9005 -261.425 -189.737 PRESSAVG: 40197500 19.681 -8.90508 33.9817 -8.90508 -50.201 -42.2479 33.9817 -42.2479 -7.582 GPRESSAVG: 40197500 21.3297 -5.68208 33.6411 -7.14434 -49.4715 -43.7397 33.9122 -40.2987 -6.9373 TIMING: 40197500 CPU: 13974, 0.00935223/step Wall: 13974, 0.00935223/step, 25.4653 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40197500 1923.8975 10536.5119 6913.0289 83.0005 -81542.4734 802.3048 0.0000 0.0000 24395.6672 -36888.0625 310.0233 -61283.7297 -36720.2724 309.3265 47.2840 63.8137 350884.1959 -12.7007 -11.6931 LDB: ============= START OF LOAD BALANCING ============== 13978.3 LDB: ============== END OF LOAD BALANCING =============== 13978.3 LDB: =============== DONE WITH MIGRATION ================ 13978.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13978.7 LDB: Largest compute 3084 load 0.042538 is 12.9% of average load 0.328665 LDB: Average compute 0.011218 is 3.4% of average load 0.328665 LDB: TIME 13978.7 LOAD: AVG 0.328665 MAX 0.35981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 13978.7 LOAD: AVG 0.328665 MAX 0.35981 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 13978.7 LOAD: AVG 0.328665 MAX 0.345694 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 13978.7 LDB: =============== DONE WITH MIGRATION ================ 13978.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40198000 254.578 164.837 394.058 164.837 210.399 146.286 394.058 146.286 247.098 GPRESSURE: 40198000 356.251 119.182 281.204 219.102 218.195 111.508 414.458 318.042 203.145 PRESSAVG: 40198000 18.8292 76.9951 29.7437 76.9951 -26.6134 -0.329532 29.7437 -0.329532 18.2656 GPRESSAVG: 40198000 19.9508 72.7644 30.2838 77.0669 -26.3891 -0.0145483 30.9309 -1.26923 17.2858 TIMING: 40198000 CPU: 13978.6, 0.009302/step Wall: 13978.6, 0.009302/step, 25.3273 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40198000 1937.2158 10570.5132 6854.0856 91.3938 -81631.5714 836.5331 0.0000 0.0000 24384.5210 -36957.3090 309.8817 -61341.8300 -36789.1163 310.6884 237.3582 259.1967 350942.6797 3.4938 3.6158 PRESSURE: 40198500 -424.996 438.97 171.652 438.97 -540.576 -44.1162 171.652 -44.1162 -67.1319 GPRESSURE: 40198500 -423.549 385.347 228.01 689.986 -458.086 -172.733 32.3634 48.6405 -11.0469 PRESSAVG: 40198500 45.6008 5.80882 19.2808 5.80882 -32.6191 -7.15007 19.2808 -7.15007 -27.1377 GPRESSAVG: 40198500 44.2344 7.84118 20.6986 5.95513 -32.4251 -7.25768 18.8178 -6.45238 -27.7316 TIMING: 40198500 CPU: 13983.2, 0.00922852/step Wall: 13983.2, 0.00922852/step, 25.1259 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40198500 1959.2401 10297.4762 6888.9868 99.9953 -81407.1938 606.0773 0.0000 0.0000 24422.9137 -37132.5045 310.3696 -61555.4182 -36953.4996 310.8745 -344.2346 -297.5607 350146.0340 -4.7187 -5.3074 PRESSURE: 40199000 -364.376 146.578 221.451 146.578 -462.398 -22.9009 221.451 -22.9009 -180.353 GPRESSURE: 40199000 -132.428 313.871 265.567 76.997 -532.291 -77.5094 200.723 -104.821 -357.846 PRESSAVG: 40199000 27.7024 58.5435 -21.7825 58.5435 33.034 -15.4972 -21.7825 -15.4972 14.8799 GPRESSAVG: 40199000 28.1526 59.3017 -23.1249 58.2027 32.0651 -13.9146 -20.5761 -15.7863 14.0322 TIMING: 40199000 CPU: 13987.9, 0.00928811/step Wall: 13987.9, 0.00928811/step, 25.2869 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40199000 1918.1646 10411.4066 6927.5428 86.6189 -81396.4094 629.0495 0.0000 0.0000 24506.2442 -36917.3828 311.4285 -61423.6270 -36743.5761 310.9722 -335.7089 -340.8547 351425.9677 25.2054 24.7500 LDB: ============= START OF LOAD BALANCING ============== 13993.2 LDB: ============== END OF LOAD BALANCING =============== 13993.2 LDB: =============== DONE WITH MIGRATION ================ 13993.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13993.6 LDB: Largest compute 3084 load 0.043173 is 13.1% of average load 0.329860 LDB: Average compute 0.011280 is 3.4% of average load 0.329860 LDB: TIME 13993.6 LOAD: AVG 0.32986 MAX 0.362749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 13993.6 LOAD: AVG 0.32986 MAX 0.362749 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 13993.6 LOAD: AVG 0.32986 MAX 0.34736 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 13993.6 LDB: =============== DONE WITH MIGRATION ================ 13993.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40199500 -313.197 114.638 98.5625 114.638 466.085 -7.11522 98.5625 -7.11522 5.23986 GPRESSURE: 40199500 -268.637 -119.628 118.814 18.8826 376.157 18.1777 -5.4466 -238.863 102.29 PRESSAVG: 40199500 -34.8746 -7.93956 -25.1269 -7.93956 -7.28302 2.43451 -25.1269 2.43451 -9.81316 GPRESSAVG: 40199500 -35.0865 -9.77634 -25.7426 -10.125 -7.74257 2.80313 -26.7251 2.14004 -9.94142 TIMING: 40199500 CPU: 13992.6, 0.00942183/step Wall: 13992.6, 0.00942183/step, 25.6496 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40199500 1937.0022 10613.4456 6844.6622 84.7092 -81680.2524 833.5549 0.0000 0.0000 24335.4342 -37031.4441 309.2579 -61366.8783 -36857.8709 310.6814 52.7092 69.9365 350807.8386 -17.3236 -17.5902 WRITING COORDINATES TO DCD FILE AT STEP 40200000 WRITING COORDINATES TO RESTART FILE AT STEP 40200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40200000 446.651 -49.1761 26.0459 -49.1761 62.3668 -174.398 26.0459 -174.398 533.632 GPRESSURE: 40200000 499.909 -18.4665 74.9634 15.5089 -25.2764 -287.711 -21.3384 -168.003 535.353 PRESSAVG: 40200000 37.4947 -1.44758 -30.8203 -1.44758 4.44248 -107.845 -30.8203 -107.845 15.8192 GPRESSAVG: 40200000 37.4873 -0.157859 -29.7515 -1.86897 6.34084 -109.051 -32.7204 -106.578 16.2439 TIMING: 40200000 CPU: 13997.2, 0.00924975/step Wall: 13997.2, 0.00924975/step, 25.1799 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40200000 1889.2312 10409.6151 6961.0449 108.6663 -81666.5811 713.5565 0.0000 0.0000 24343.7836 -37240.6836 309.3640 -61584.4672 -37066.6706 310.4863 347.5497 336.6616 348454.2364 19.2521 20.0240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40200000 PRESSURE: 40200500 233.159 363.692 -353.208 363.692 -61.6175 44.3907 -353.208 44.3907 71.1984 GPRESSURE: 40200500 236.574 367.604 -181.94 168.091 68.5812 -19.1579 -373.467 -77.7428 -50.1396 PRESSAVG: 40200500 20.0829 -13.7576 26.4116 -13.7576 -10.5908 -18.3326 26.4116 -18.3326 -7.09325 GPRESSAVG: 40200500 19.4857 -12.6986 26.98 -12.1889 -8.18915 -19.2821 26.2362 -15.6146 -6.79182 TIMING: 40200500 CPU: 14001.9, 0.00931225/step Wall: 14001.9, 0.00931225/step, 25.3487 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40200500 1896.2367 10426.9847 6943.4987 81.5483 -81180.4975 471.3333 0.0000 0.0000 24309.7848 -37051.1110 308.9319 -61360.8958 -36868.7454 309.7588 80.9132 85.0053 350333.8028 0.7996 1.5016 LDB: ============= START OF LOAD BALANCING ============== 14008 LDB: ============== END OF LOAD BALANCING =============== 14008 LDB: =============== DONE WITH MIGRATION ================ 14008 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14008.4 LDB: Largest compute 3083 load 0.043536 is 13.3% of average load 0.328509 LDB: Average compute 0.011250 is 3.4% of average load 0.328509 LDB: TIME 14008.4 LOAD: AVG 0.328509 MAX 0.360072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14008.4 LOAD: AVG 0.328509 MAX 0.360072 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14008.4 LOAD: AVG 0.328509 MAX 0.346251 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14008.4 LDB: =============== DONE WITH MIGRATION ================ 14008.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40201000 226.573 -208.143 150.335 -208.143 -502.483 103.174 150.335 103.174 -137.565 GPRESSURE: 40201000 88.2984 -284.74 -17.7987 -141.522 -338.006 189.181 211.204 311.776 -186.528 PRESSAVG: 40201000 -40.5544 71.5392 5.59853 71.5392 22.0327 -27.4236 5.59853 -27.4236 45.0626 GPRESSAVG: 40201000 -42.3636 72.9869 4.67219 72.606 21.5621 -26.3642 6.63657 -25.7719 45.7152 TIMING: 40201000 CPU: 14006.5, 0.00930973/step Wall: 14006.5, 0.00930973/step, 25.3406 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40201000 1884.5334 10469.7517 6926.7385 84.8445 -81678.1310 613.0245 0.0000 0.0000 24652.5523 -37046.6861 313.2878 -61699.2384 -36866.2136 310.5139 -137.8249 -145.4120 350423.9162 8.8469 8.3046 PRESSURE: 40201500 -201.953 103.837 -12.2598 103.837 -254.148 -345.795 -12.2598 -345.795 -107.688 GPRESSURE: 40201500 -362.625 95.3328 116.453 32.9454 -57.1279 -320.019 -90.9615 -284.279 -85.0818 PRESSAVG: 40201500 50.777 -42.2656 -49.1958 -42.2656 -16.8379 -39.0066 -49.1958 -39.0066 12.5881 GPRESSAVG: 40201500 51.1331 -41.9314 -49.6575 -41.8595 -17.3017 -37.3279 -49.5882 -39.953 13.9186 TIMING: 40201500 CPU: 14011.2, 0.00927787/step Wall: 14011.2, 0.00927787/step, 25.2526 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40201500 1894.4928 10515.3778 6934.4702 86.9526 -81241.0078 513.5877 0.0000 0.0000 24503.7082 -36792.4186 311.3963 -61296.1268 -36605.9649 310.0740 -187.9296 -168.2782 351621.9478 15.5091 15.9167 PRESSURE: 40202000 599.337 -75.4428 -386.373 -75.4428 652.305 -178.12 -386.373 -178.12 67.2183 GPRESSURE: 40202000 671.641 -108.101 -234.318 -155.094 647.026 -154.315 -316.465 -147.312 82.2271 PRESSAVG: 40202000 73.8602 -35.0695 -18.9904 -35.0695 -33.989 -26.8514 -18.9904 -26.8514 -2.6624 GPRESSAVG: 40202000 74.5618 -34.5876 -18.3653 -36.5401 -33.4575 -28.8895 -19.372 -24.0262 -3.74201 TIMING: 40202000 CPU: 14015.8, 0.00925105/step Wall: 14015.8, 0.00925105/step, 25.1783 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40202000 1938.0699 10508.0650 6894.2521 100.1073 -81628.3175 900.6460 0.0000 0.0000 24738.9705 -36548.2069 314.3861 -61287.1773 -36367.0479 312.4244 439.6201 466.9646 349853.1758 12.4029 12.4541 PRESSURE: 40202500 -334.142 73.6735 174.231 73.6735 -69.9093 172.635 174.231 172.635 -468.427 GPRESSURE: 40202500 -370.401 -55.7256 179.589 101.464 71.174 113.614 251.879 358.729 -450.113 PRESSAVG: 40202500 19.5559 4.47405 -43.9613 4.47405 -15.5475 -13.7123 -43.9613 -13.7123 -20.6636 GPRESSAVG: 40202500 18.9354 3.76008 -44.0403 7.03917 -15.2911 -12.5665 -41.9898 -13.4325 -18.5072 TIMING: 40202500 CPU: 14020.4, 0.00927755/step Wall: 14020.4, 0.00927755/step, 25.2491 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40202500 1923.6024 10450.1265 6944.3509 106.7603 -81076.5085 491.7627 0.0000 0.0000 24557.4841 -36602.4217 312.0797 -61159.9058 -36417.1180 312.5122 -290.8262 -249.7799 350713.5779 -5.5517 -4.9543 LDB: ============= START OF LOAD BALANCING ============== 14022.9 LDB: ============== END OF LOAD BALANCING =============== 14022.9 LDB: =============== DONE WITH MIGRATION ================ 14022.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14023.3 LDB: Largest compute 3083 load 0.042920 is 13.0% of average load 0.329401 LDB: Average compute 0.011259 is 3.4% of average load 0.329401 LDB: TIME 14023.3 LOAD: AVG 0.329401 MAX 0.362441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14023.3 LOAD: AVG 0.329401 MAX 0.362441 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14023.3 LOAD: AVG 0.329401 MAX 0.34717 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14023.3 LDB: =============== DONE WITH MIGRATION ================ 14023.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40203000 154.297 2.37097 -213.656 2.37097 -40.6561 30.7637 -213.656 30.7637 -54.9429 GPRESSURE: 40203000 121.035 -58.6439 -120.011 68.6929 -110.049 10.2925 -25.0092 -17.9925 119.138 PRESSAVG: 40203000 18.2086 2.47192 -25.0957 2.47192 52.0905 -6.71207 -25.0957 -6.71207 -25.7827 GPRESSAVG: 40203000 17.9914 2.89234 -25.1455 0.915423 51.6945 -7.23901 -25.6974 -6.06818 -25.0981 TIMING: 40203000 CPU: 14025.1, 0.00930097/step Wall: 14025.1, 0.00930097/step, 25.3116 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40203000 1946.1356 10391.8407 6911.9977 101.1184 -81241.2779 598.2389 0.0000 0.0000 24460.1502 -36831.7964 310.8428 -61291.9466 -36651.0671 311.8862 19.5659 43.3746 350159.1959 14.8388 14.8626 PRESSURE: 40203500 -260.632 533.019 -209.148 533.019 -67.6122 -133.837 -209.148 -133.837 391.571 GPRESSURE: 40203500 -207.299 300.334 -115.342 562.41 55.0496 -117.49 -170.937 -99.6277 251.079 PRESSAVG: 40203500 21.6627 28.1742 -76.632 28.1742 27.6148 34.985 -76.632 34.985 30.9224 GPRESSAVG: 40203500 23.6233 26.1593 -76.5483 26.6261 27.1759 34.2069 -78.0471 34.4364 30.3323 TIMING: 40203500 CPU: 14029.7, 0.00931776/step Wall: 14029.7, 0.00931776/step, 25.356 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40203500 1892.0560 10504.6951 6904.3350 83.7649 -81189.0840 456.0598 0.0000 0.0000 24445.0419 -36903.1313 310.6508 -61348.1732 -36726.7317 311.0877 21.1090 32.9432 350446.9327 26.7333 27.0438 PRESSURE: 40204000 152.221 148.778 -361.215 148.778 135.441 9.59022 -361.215 9.59022 564.264 GPRESSURE: 40204000 78.2358 120.21 -480.885 254.725 228.651 97.1921 -180.056 54.1849 577.763 PRESSAVG: 40204000 14.0299 12.7376 -47.0791 12.7376 -26.0964 -29.5625 -47.0791 -29.5625 47.2125 GPRESSAVG: 40204000 14.8524 13.1841 -47.222 14.6398 -24.6962 -27.8044 -44.5426 -30.5785 46.5951 TIMING: 40204000 CPU: 14034.4, 0.00930679/step Wall: 14034.4, 0.00930679/step, 25.3248 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40204000 1929.5909 10301.8698 6955.0496 94.0285 -81636.2098 767.6238 0.0000 0.0000 24465.4094 -37122.6378 310.9096 -61588.0472 -36935.6265 310.6887 283.9752 294.8830 349341.8885 11.7154 12.2504 LDB: ============= START OF LOAD BALANCING ============== 14037.8 LDB: ============== END OF LOAD BALANCING =============== 14037.8 LDB: =============== DONE WITH MIGRATION ================ 14037.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14038.1 LDB: Largest compute 1184 load 0.042063 is 12.8% of average load 0.328555 LDB: Average compute 0.011255 is 3.4% of average load 0.328555 LDB: TIME 14038.1 LOAD: AVG 0.328555 MAX 0.35826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14038.1 LOAD: AVG 0.328555 MAX 0.35826 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14038.1 LOAD: AVG 0.328555 MAX 0.345868 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14038.1 LDB: =============== DONE WITH MIGRATION ================ 14038.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40204500 386.322 -83.9794 -0.281929 -83.9794 -332.824 -149.752 -0.281929 -149.752 -250.36 GPRESSURE: 40204500 190.197 -20.7961 -32.0335 -35.551 -115.601 -119.538 60.7353 -84.7029 -201.202 PRESSAVG: 40204500 -1.31043 -29.2413 -50.4606 -29.2413 -24.41 -11.1663 -50.4606 -11.1663 5.73902 GPRESSAVG: 40204500 -1.42971 -29.2817 -52.1526 -28.8004 -24.4684 -10.2437 -52.1597 -11.196 7.02175 TIMING: 40204500 CPU: 14039, 0.00922155/step Wall: 14039, 0.00922155/step, 25.0916 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40204500 1836.8585 10449.9949 6877.2762 91.0629 -81589.3368 659.9111 0.0000 0.0000 24357.9873 -37316.2459 309.5445 -61674.2332 -37138.2851 309.3541 -65.6207 -42.2020 350028.4702 -6.6605 -6.2921 WRITING COORDINATES TO DCD FILE AT STEP 40205000 WRITING COORDINATES TO RESTART FILE AT STEP 40205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40205000 481.229 -110.488 -26.3419 -110.488 -32.9348 101.597 -26.3419 101.597 359.851 GPRESSURE: 40205000 383 -58.4747 -7.55676 -115.734 62.3298 -31.7743 -73.2963 42.8109 357.495 PRESSAVG: 40205000 -74.9442 1.94863 14.6029 1.94863 31.8624 37.0731 14.6029 37.0731 -13.8463 GPRESSAVG: 40205000 -73.9078 3.19021 16.6415 2.4073 32.0013 36.1053 13.0179 37.764 -13.525 TIMING: 40205000 CPU: 14043.6, 0.00925345/step Wall: 14043.6, 0.00925345/step, 25.1771 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40205000 1888.0552 10305.2770 6920.0314 91.7364 -81095.6799 506.6251 0.0000 0.0000 24359.5592 -37024.3956 309.5644 -61383.9548 -36848.0225 309.2423 269.3818 267.6083 350385.2425 -18.9760 -18.4772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40205000 PRESSURE: 40205500 -105.649 -71.6973 -254.713 -71.6973 3.1463 -346.959 -254.713 -346.959 366.821 GPRESSURE: 40205500 64.618 -229.739 -246.977 -145.779 69.7701 -372.51 -185.216 -477.666 207.266 PRESSAVG: 40205500 -6.33018 3.87845 -1.55144 3.87845 -69.6973 -9.47467 -1.55144 -9.47467 10.8126 GPRESSAVG: 40205500 -2.82816 6.1494 -3.16529 1.48733 -70.379 -7.43662 -3.01329 -11.0094 10.6616 TIMING: 40205500 CPU: 14048.2, 0.00922642/step Wall: 14048.2, 0.00922642/step, 25.1023 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40205500 1928.4576 10369.7948 6870.2197 98.0695 -81006.7615 450.6655 0.0000 0.0000 24372.8950 -36916.6595 309.7339 -61289.5545 -36735.7654 310.0047 88.1061 113.8848 351154.9409 -21.7383 -20.8485 LDB: ============= START OF LOAD BALANCING ============== 14052.5 LDB: ============== END OF LOAD BALANCING =============== 14052.5 LDB: =============== DONE WITH MIGRATION ================ 14052.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14052.9 LDB: Largest compute 1158 load 0.042676 is 12.9% of average load 0.329891 LDB: Average compute 0.011256 is 3.4% of average load 0.329891 LDB: TIME 14052.9 LOAD: AVG 0.329891 MAX 0.359084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14052.9 LOAD: AVG 0.329891 MAX 0.359084 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14052.9 LOAD: AVG 0.329891 MAX 0.34767 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14052.9 LDB: =============== DONE WITH MIGRATION ================ 14052.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40206000 40.9776 -149.043 443.734 -149.043 192.032 507.463 443.734 507.463 389.065 GPRESSURE: 40206000 76.5654 -77.4464 403.243 -138.313 136.347 458.553 472.34 622.212 449.664 PRESSAVG: 40206000 36.965 -15.643 8.78975 -15.643 14.8187 -2.2286 8.78975 -2.2286 3.40949 GPRESSAVG: 40206000 37.8975 -13.8607 9.64369 -13.0988 13.2966 -1.97978 9.66228 -1.70105 3.93496 TIMING: 40206000 CPU: 14052.9, 0.00923382/step Wall: 14052.9, 0.00923382/step, 25.1211 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40206000 1909.1517 10456.7754 6894.2312 94.6505 -81249.9326 567.8216 0.0000 0.0000 24566.4275 -36760.8747 312.1934 -61327.3022 -36589.7176 311.0810 207.3579 220.8587 348390.3158 18.3977 18.3763 PRESSURE: 40206500 36.179 326.374 -77.289 326.374 47.6237 -244.315 -77.289 -244.315 235.846 GPRESSURE: 40206500 -112.618 119.153 -112.233 473.138 238.003 -272.005 28.1765 -199.592 252.688 PRESSAVG: 40206500 41.09 -11.0059 -5.16566 -11.0059 -14.8932 -3.76138 -5.16566 -3.76138 32.9502 GPRESSAVG: 40206500 39.9757 -8.66163 -5.49747 -9.93094 -16.2927 -3.20314 -2.08081 -5.68501 31.9219 TIMING: 40206500 CPU: 14057.5, 0.00924565/step Wall: 14057.5, 0.00924565/step, 25.152 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40206500 1949.6816 10301.6402 6854.3133 96.9547 -81386.7439 701.6821 0.0000 0.0000 24693.1787 -36789.2933 313.8041 -61482.4720 -36603.6710 311.1052 106.5494 126.0241 349793.5084 19.7156 18.5349 PRESSURE: 40207000 -36.6092 -104.059 -100.76 -104.059 -622.952 -4.02404 -100.76 -4.02404 16.5459 GPRESSURE: 40207000 -16.8618 -156.047 -82.5416 -30.4761 -498.172 -57.9655 -55.2919 53.2059 -29.7346 PRESSAVG: 40207000 72.1034 -14.1846 -25.1109 -14.1846 -41.075 -29.2629 -25.1109 -29.2629 11.3764 GPRESSAVG: 40207000 73.5328 -11.894 -26.121 -17.2898 -41.1338 -31.022 -24.9649 -29.8742 10.6174 TIMING: 40207000 CPU: 14062.1, 0.0092403/step Wall: 14062.1, 0.0092403/step, 25.1362 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40207000 1907.8314 10473.0239 6899.7282 97.7573 -81010.6241 242.5946 0.0000 0.0000 24383.3434 -37006.3452 309.8667 -61389.6886 -36834.1939 310.4058 -214.3386 -181.5894 349314.4965 14.1349 14.3388 LDB: ============= START OF LOAD BALANCING ============== 14067.4 LDB: ============== END OF LOAD BALANCING =============== 14067.4 LDB: =============== DONE WITH MIGRATION ================ 14067.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14067.7 LDB: Largest compute 1382 load 0.043938 is 13.4% of average load 0.328495 LDB: Average compute 0.011267 is 3.4% of average load 0.328495 LDB: TIME 14067.7 LOAD: AVG 0.328495 MAX 0.366611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14067.7 LOAD: AVG 0.328495 MAX 0.366611 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14067.7 LOAD: AVG 0.328495 MAX 0.345688 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14067.7 LDB: =============== DONE WITH MIGRATION ================ 14067.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40207500 -191.995 78.9928 -340.399 78.9928 -133.679 74.0459 -340.399 74.0459 133.737 GPRESSURE: 40207500 -191.336 60.6405 -165.048 -47.9876 -118.037 191.943 -410.209 -66.3282 138.488 PRESSAVG: 40207500 101.58 -35.331 8.61465 -35.331 -58.715 -15.7296 8.61465 -15.7296 -5.06921 GPRESSAVG: 40207500 101.626 -36.4405 8.25471 -32.5687 -58.8807 -14.6495 8.99206 -15.8469 -3.19174 TIMING: 40207500 CPU: 14066.8, 0.00933005/step Wall: 14066.8, 0.00933005/step, 25.379 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40207500 1888.1939 10291.5610 6891.1877 87.1060 -81418.5611 655.1227 0.0000 0.0000 24632.8873 -36972.5024 313.0379 -61605.3898 -36782.5776 310.5349 -63.9789 -56.9619 350242.8340 12.5985 13.1846 PRESSURE: 40208000 -396.463 -132.091 -172.394 -132.091 -432.585 -143.146 -172.394 -143.146 -689.485 GPRESSURE: 40208000 -297.958 21.1198 -308.878 35.5921 -457.345 -170.192 -149.285 -50.4256 -746.344 PRESSAVG: 40208000 27.9906 -39.3741 -26.8652 -39.3741 -40.3253 12.7147 -26.8652 12.7147 17.363 GPRESSAVG: 40208000 28.4483 -41.3062 -27.554 -37.6383 -41.7655 12.6307 -25.8539 13.3684 16.9344 TIMING: 40208000 CPU: 14071.4, 0.00920703/step Wall: 14071.4, 0.00920703/step, 25.0431 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40208000 1908.5198 10457.7976 6878.2769 86.0072 -81327.5544 450.0618 0.0000 0.0000 24456.7547 -37090.1363 310.7996 -61546.8910 -36901.8587 309.7727 -506.1777 -500.5491 349621.7544 1.6761 1.2058 PRESSURE: 40208500 103.986 -81.7371 234.764 -81.7371 115.815 -17.641 234.764 -17.641 -59.0062 GPRESSURE: 40208500 75.6922 -135.777 123.077 -9.05844 243.117 -189.148 257.869 43.3609 -145.229 PRESSAVG: 40208500 24.3517 -12.3742 -13.1732 -12.3742 50.7256 -2.33554 -13.1732 -2.33554 -7.55622 GPRESSAVG: 40208500 24.1502 -10.4404 -15.5224 -14.5416 51.0031 -1.79479 -12.3475 -2.1422 -6.89463 TIMING: 40208500 CPU: 14076, 0.00928324/step Wall: 14076, 0.00928324/step, 25.2491 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40208500 1912.0839 10469.7069 6870.8712 83.6211 -81708.6053 840.0399 0.0000 0.0000 24396.9706 -37135.3117 310.0399 -61532.2823 -36968.5069 309.3239 53.5984 57.8600 350904.6946 22.5070 22.7529 LDB: ============= START OF LOAD BALANCING ============== 14082.2 LDB: ============== END OF LOAD BALANCING =============== 14082.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14082.2 LDB: ============= START OF LOAD BALANCING ============== 14082.6 LDB: Largest compute 1642 load 0.040888 is 12.4% of average load 0.329403 LDB: Average compute 0.011260 is 3.4% of average load 0.329403 LDB: TIME 14082.6 LOAD: AVG 0.329403 MAX 0.360183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14082.6 LOAD: AVG 0.329403 MAX 0.360183 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14082.6 LOAD: AVG 0.329403 MAX 0.347005 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14082.6 LDB: =============== DONE WITH MIGRATION ================ 14082.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40209000 204.66 149.936 -140.244 149.936 -41.0492 33.2692 -140.244 33.2692 206.859 GPRESSURE: 40209000 340.734 80.9446 -170.702 36.2726 -76.0201 187.933 -248.001 156.586 132.358 PRESSAVG: 40209000 -63.3474 54.7991 17.5071 54.7991 30.8488 30.2403 17.5071 30.2403 -37.5738 GPRESSAVG: 40209000 -61.2035 53.5977 18.3602 53.6055 30.2959 30.5346 17.1226 29.1832 -38.8207 TIMING: 40209000 CPU: 14080.7, 0.00932105/step Wall: 14080.7, 0.00932105/step, 25.3507 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40209000 1881.0132 10484.6258 6952.4704 88.5388 -81615.3514 646.9078 0.0000 0.0000 24513.6217 -37048.1739 311.5223 -61561.7955 -36860.2855 310.3914 123.4899 132.3573 349448.3557 -23.3574 -23.2428 PRESSURE: 40209500 -174.399 26.712 -208.728 26.712 -71.0369 241.096 -208.728 241.096 40.5638 GPRESSURE: 40209500 -253.096 0.820087 -166.344 -21.515 32.4744 382.385 -235.953 166.9 9.18301 PRESSAVG: 40209500 -19.5213 62.5878 -37.8998 62.5878 -57.151 10.889 -37.8998 10.889 8.77509 GPRESSAVG: 40209500 -20.6037 64.4002 -39.7566 61.121 -56.1397 9.53964 -36.7372 11.56 9.67739 TIMING: 40209500 CPU: 14085.3, 0.00925476/step Wall: 14085.3, 0.00925476/step, 25.1691 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40209500 1900.9816 10479.3274 6792.0961 76.4088 -81703.9511 764.3150 0.0000 0.0000 24183.1776 -37507.6445 307.3230 -61690.8220 -37331.4321 309.9379 -68.2908 -70.4794 351077.7104 -22.6324 -22.3553 WRITING COORDINATES TO DCD FILE AT STEP 40210000 WRITING COORDINATES TO RESTART FILE AT STEP 40210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40210000 154.515 419.136 71.4538 419.136 233.671 -61.849 71.4538 -61.849 -504.233 GPRESSURE: 40210000 177.761 332.122 49.1536 291.446 130.978 -146.056 -65.524 -203.956 -347.096 PRESSAVG: 40210000 22.2618 15.9207 22.9372 15.9207 9.92144 -1.9406 22.9372 -1.9406 1.74142 GPRESSAVG: 40210000 22.2417 14.1285 22.8395 16.6052 9.56163 -3.06404 22.9168 -1.66538 1.52027 TIMING: 40210000 CPU: 14090, 0.00935642/step Wall: 14090, 0.00935642/step, 25.4443 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40210000 1907.3315 10283.1768 6862.4922 86.9370 -81481.2413 602.1899 0.0000 0.0000 24354.1908 -37384.9231 309.4962 -61739.1139 -37205.6973 309.3821 -38.6823 -12.7857 349861.4828 11.3082 11.1079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40210000 PRESSURE: 40210500 449.16 33.1856 -17.0302 33.1856 91.5261 368.849 -17.0302 368.849 -16.8195 GPRESSURE: 40210500 402.888 247.777 -42.2092 -97.811 325.781 135.664 -184.526 294.219 -198.538 PRESSAVG: 40210500 -17.1277 -21.4335 9.35473 -21.4335 6.88818 40.0236 9.35473 40.0236 20.4622 GPRESSAVG: 40210500 -16.2898 -22.0202 9.9122 -22.5384 8.29557 39.9858 8.62824 39.7303 17.8295 TIMING: 40210500 CPU: 14094.7, 0.00937823/step Wall: 14094.7, 0.00937823/step, 25.5023 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40210500 1901.4030 10448.8699 6830.4837 79.1459 -81678.4742 793.8344 0.0000 0.0000 24424.3873 -37200.3500 310.3883 -61624.7373 -37018.0739 308.7358 174.6223 176.7103 349873.2256 3.4076 3.2784 LDB: ============= START OF LOAD BALANCING ============== 14097.1 LDB: ============== END OF LOAD BALANCING =============== 14097.1 LDB: =============== DONE WITH MIGRATION ================ 14097.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14097.5 LDB: Largest compute 3083 load 0.041370 is 12.5% of average load 0.330854 LDB: Average compute 0.011268 is 3.4% of average load 0.330854 LDB: TIME 14097.5 LOAD: AVG 0.330854 MAX 0.372272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14097.5 LOAD: AVG 0.330854 MAX 0.372272 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14097.5 LOAD: AVG 0.330854 MAX 0.348402 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14097.5 LDB: =============== DONE WITH MIGRATION ================ 14097.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40211000 -154.026 11.4774 -29.1061 11.4774 189.998 -281.794 -29.1061 -281.794 33.896 GPRESSURE: 40211000 75.8878 32.4868 19.6182 21.0708 63.2542 -366.639 58.034 -232.369 112.057 PRESSAVG: 40211000 28.5163 46.9851 24.4861 46.9851 -46.6748 -25.0559 24.4861 -25.0559 -30.2773 GPRESSAVG: 40211000 28.257 46.47 23.9969 46.1269 -49.232 -21.8573 24.3249 -25.4114 -30.983 TIMING: 40211000 CPU: 14099.3, 0.00935523/step Wall: 14099.3, 0.00935523/step, 25.4384 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40211000 1860.0005 10471.0143 6900.5548 96.1428 -81876.6531 882.2078 0.0000 0.0000 24607.8702 -37058.8627 312.7200 -61666.7328 -36877.1479 309.9733 23.2892 83.7331 350814.7621 -16.1453 -17.3193 PRESSURE: 40211500 -202.346 250.559 309.143 250.559 -477.291 158.102 309.143 158.102 159.706 GPRESSURE: 40211500 -81.2558 184.314 235.958 201.213 -429.548 80.5781 261.658 -9.69921 14.1137 PRESSAVG: 40211500 8.98031 16.7874 -32.8403 16.7874 43.934 -5.52529 -32.8403 -5.52529 4.26499 GPRESSAVG: 40211500 7.71807 17.4395 -33.1137 16.7647 44.8686 -7.24593 -33.1004 -5.23736 3.53638 TIMING: 40211500 CPU: 14104, 0.00932611/step Wall: 14104, 0.00932611/step, 25.3579 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40211500 1928.9353 10457.5689 6853.5160 89.1260 -81511.2350 577.5087 0.0000 0.0000 24369.0739 -37235.5062 309.6854 -61604.5800 -37059.8307 310.0793 -173.3103 -165.5634 349204.9730 19.0598 18.7077 PRESSURE: 40212000 369.107 343.171 173.065 343.171 -55.7917 -154.477 173.065 -154.477 90.563 GPRESSURE: 40212000 416.814 309.503 200.756 355.383 43.4593 -264.317 25.174 18.0673 -42.2466 PRESSAVG: 40212000 45.0415 51.4049 -11.5095 51.4049 -3.29302 9.89709 -11.5095 9.89709 9.88224 GPRESSAVG: 40212000 46.8231 51.9694 -12.3241 51.3415 -4.07399 10.4349 -9.92698 11.6513 9.18963 TIMING: 40212000 CPU: 14108.7, 0.00947015/step Wall: 14108.7, 0.00947016/step, 25.7483 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40212000 1911.6812 10482.8662 6903.9154 84.7018 -81648.3559 715.9973 0.0000 0.0000 24391.1645 -37158.0295 309.9661 -61549.1941 -36980.2127 309.9017 134.6262 139.3422 349065.0156 17.2102 17.3129 LDB: ============= START OF LOAD BALANCING ============== 14112.1 LDB: ============== END OF LOAD BALANCING =============== 14112.1 LDB: =============== DONE WITH MIGRATION ================ 14112.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14112.5 LDB: Largest compute 1184 load 0.041756 is 12.7% of average load 0.329828 LDB: Average compute 0.011279 is 3.4% of average load 0.329828 LDB: TIME 14112.5 LOAD: AVG 0.329828 MAX 0.35394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14112.5 LOAD: AVG 0.329828 MAX 0.35394 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14112.5 LOAD: AVG 0.329828 MAX 0.347053 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14112.5 LDB: =============== DONE WITH MIGRATION ================ 14112.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40212500 637.154 146.061 -141.592 146.061 168.975 -8.28655 -141.592 -8.28655 430.195 GPRESSURE: 40212500 675.981 291.545 -275.355 -26.7334 134.294 -14.8935 -164.417 -155.032 475.376 PRESSAVG: 40212500 -12.4651 11.7434 -32.5526 11.7434 -7.33554 -10.8022 -32.5526 -10.8022 18.0906 GPRESSAVG: 40212500 -12.7787 12.9843 -30.3073 12.2451 -6.7526 -12.4502 -35.962 -11.6864 17.1056 TIMING: 40212500 CPU: 14113.4, 0.00927384/step Wall: 14113.4, 0.00927384/step, 25.2132 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40212500 1892.9415 10363.7185 6887.3458 95.3845 -81456.8466 589.3640 0.0000 0.0000 24456.7616 -37171.3307 310.7997 -61628.0923 -36997.1997 309.9163 412.1078 428.5502 348956.4430 -0.5700 -0.8086 PRESSURE: 40213000 -75.6196 -255.842 497.857 -255.842 -60.2324 126.543 497.857 126.543 -207.856 GPRESSURE: 40213000 -38.6749 -196.068 267.704 -237.301 -64.6948 132.699 546.522 115.494 -197.643 PRESSAVG: 40213000 8.07056 80.3917 39.0274 80.3917 13.1608 -23.3059 39.0274 -23.3059 8.90583 GPRESSAVG: 40213000 9.04392 78.8733 37.7655 79.1694 11.5981 -24.1507 40.9033 -20.8319 7.81423 TIMING: 40213000 CPU: 14118, 0.00930549/step Wall: 14118, 0.00930549/step, 25.298 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40213000 1908.8899 10365.0081 6923.1899 85.2548 -81664.6892 733.1746 0.0000 0.0000 24144.9252 -37504.2468 306.8369 -61649.1720 -37324.0540 309.5668 -114.5694 -100.3375 350584.8095 10.0457 9.4854 PRESSURE: 40213500 -236.169 -251.074 -101.958 -251.074 213.876 178.267 -101.958 178.267 -167.246 GPRESSURE: 40213500 -239.704 -328.373 -149.348 -110.618 221.092 94.5835 -60.4576 -24.837 -164.385 PRESSAVG: 40213500 7.76563 62.8063 -69.3023 62.8063 -37.8126 -16.6449 -69.3023 -16.6449 13.135 GPRESSAVG: 40213500 6.35603 61.3133 -68.6306 64.8195 -37.9462 -16.0694 -68.6819 -16.9848 12.2973 TIMING: 40213500 CPU: 14122.7, 0.00924129/step Wall: 14122.7, 0.00924129/step, 25.1222 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40213500 1919.2599 10310.0930 6877.6231 83.6068 -81346.5334 537.6890 0.0000 0.0000 24354.3520 -37263.9096 309.4983 -61618.2616 -37092.6469 308.3663 -63.1798 -60.9992 350859.7431 -5.6373 -6.4310 LDB: ============= START OF LOAD BALANCING ============== 14127 LDB: ============== END OF LOAD BALANCING =============== 14127 LDB: =============== DONE WITH MIGRATION ================ 14127 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14127.3 LDB: Largest compute 1382 load 0.042545 is 12.9% of average load 0.329463 LDB: Average compute 0.011250 is 3.4% of average load 0.329463 LDB: TIME 14127.3 LOAD: AVG 0.329463 MAX 0.356965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14127.3 LOAD: AVG 0.329463 MAX 0.356965 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14127.3 LOAD: AVG 0.329463 MAX 0.347323 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14127.3 LDB: =============== DONE WITH MIGRATION ================ 14127.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40214000 -98.8515 -18.1618 396.363 -18.1618 -146.457 -133.551 396.363 -133.551 107.087 GPRESSURE: 40214000 -97.4395 -18.9315 369.13 -30.9041 -80.1245 -150.605 195.157 -169.412 156.705 PRESSAVG: 40214000 -28.9726 27.7129 28.8248 27.7129 29.2458 -66.4722 28.8248 -66.4722 -25.7156 GPRESSAVG: 40214000 -26.9905 31.0119 28.2508 27.5085 29.1739 -65.9947 27.4001 -67.0414 -27.5065 TIMING: 40214000 CPU: 14127.3, 0.00926213/step Wall: 14127.3, 0.00926213/step, 25.1776 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40214000 1919.3215 10503.2677 6882.4739 89.7362 -81412.2740 603.7920 0.0000 0.0000 24526.1271 -36887.5554 311.6812 -61413.6826 -36710.6624 309.5809 -46.0739 -6.9531 351109.8411 -8.4808 -8.4410 PRESSURE: 40214500 310.6 138.95 -416.199 138.95 378.554 -75.1241 -416.199 -75.1241 -514.752 GPRESSURE: 40214500 197.638 269.607 -387.7 -7.31636 414.942 -34.2188 -130.116 10.7634 -342.752 PRESSAVG: 40214500 35.4466 43.9781 29.1669 43.9781 47.4376 -25.0786 29.1669 -25.0786 23.7063 GPRESSAVG: 40214500 33.9819 44.15 30.4466 45.867 47.5638 -23.9358 28.0789 -24.9495 24.9386 TIMING: 40214500 CPU: 14131.9, 0.0092574/step Wall: 14131.9, 0.0092574/step, 25.1634 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40214500 1903.5564 10285.0367 6866.6956 89.1857 -81093.1951 480.8391 0.0000 0.0000 24355.5014 -37112.3802 309.5129 -61467.8816 -36929.2690 310.4178 58.1338 89.9428 349976.0995 35.5301 35.4948 WRITING COORDINATES TO DCD FILE AT STEP 40215000 WRITING COORDINATES TO RESTART FILE AT STEP 40215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40215000 -264.582 59.3622 -127.936 59.3622 264.512 -263.519 -127.936 -263.519 459.665 GPRESSURE: 40215000 -77.6335 0.965392 -86.2042 -31.6927 122.413 -271.821 -194.181 -130.24 445.512 PRESSAVG: 40215000 -50.6827 22.0398 16.9738 22.0398 47.363 -113.149 16.9738 -113.149 16.5035 GPRESSAVG: 40215000 -49.4968 21.4668 16.349 21.8951 46.8776 -112.709 16.5886 -112.094 15.6555 TIMING: 40215000 CPU: 14136.6, 0.00932237/step Wall: 14136.6, 0.00932237/step, 25.3387 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40215000 1907.1962 10445.1399 6886.7078 84.2875 -81486.8081 690.0995 0.0000 0.0000 24313.5860 -37159.7912 308.9802 -61473.3772 -36981.3553 309.5407 153.1984 163.4304 349179.9602 4.3946 4.3454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40215000 LDB: ============= START OF LOAD BALANCING ============== 14141.8 LDB: ============== END OF LOAD BALANCING =============== 14141.8 LDB: =============== DONE WITH MIGRATION ================ 14141.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14142.2 LDB: Largest compute 3083 load 0.044489 is 13.5% of average load 0.330333 LDB: Average compute 0.011272 is 3.4% of average load 0.330333 LDB: TIME 14142.2 LOAD: AVG 0.330333 MAX 0.358693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14142.2 LOAD: AVG 0.330333 MAX 0.358693 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14142.2 LOAD: AVG 0.330333 MAX 0.347569 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14142.2 LDB: =============== DONE WITH MIGRATION ================ 14142.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40215500 -695.209 44.5053 -234.824 44.5053 -506.488 271.011 -234.824 271.011 -378.034 GPRESSURE: 40215500 -783.835 54.7138 -434.61 186.895 -300.005 292.483 -47.5319 177.299 -421.478 PRESSAVG: 40215500 -24.8162 15.8721 47.8168 15.8721 34.8821 27.6552 47.8168 27.6552 14.0553 GPRESSAVG: 40215500 -23.9655 17.4059 49.5379 16.5611 35.2751 28.9591 45.449 25.7641 13.2248 TIMING: 40215500 CPU: 14141.2, 0.00930655/step Wall: 14141.2, 0.00930655/step, 25.2944 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40215500 1894.4093 10431.6035 6993.5278 77.9787 -81140.6779 382.0316 0.0000 0.0000 24429.7261 -36931.4009 310.4561 -61361.1270 -36753.6428 309.6112 -526.5772 -501.7726 349776.7572 8.0404 8.1781 PRESSURE: 40216000 105.487 -158.166 22.2808 -158.166 142.498 -214.961 22.2808 -214.961 -302.488 GPRESSURE: 40216000 83.2952 -84.2832 67.2582 -191.606 218.124 -186.752 195.251 -215.331 -310.314 PRESSAVG: 40216000 -42.5721 -9.79321 13.8098 -9.79321 20.6051 16.7394 13.8098 16.7394 16.6483 GPRESSAVG: 40216000 -42.4688 -10.0836 12.7115 -10.1859 19.1758 16.8238 13.9995 17.214 17.3739 TIMING: 40216000 CPU: 14145.9, 0.00927239/step Wall: 14145.9, 0.00927239/step, 25.2003 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40216000 1852.0555 10404.1565 6927.0695 84.8089 -81430.5116 770.2674 0.0000 0.0000 24397.6667 -36994.4870 310.0487 -61392.1537 -36812.1805 310.4971 -18.1680 -2.9651 350059.4266 -1.7729 -1.9730 PRESSURE: 40216500 133.269 146.938 162.849 146.938 519.071 -98.8816 162.849 -98.8816 -580.826 GPRESSURE: 40216500 73.1603 161.696 111.683 203.693 461.325 -126.142 194.077 -9.48487 -469.984 PRESSAVG: 40216500 12.0847 -26.8745 51.9782 -26.8745 -16.1026 38.4796 51.9782 38.4796 -14.392 GPRESSAVG: 40216500 14.9858 -26.083 53.7928 -27.3154 -18.117 37.1119 53.6006 37.6873 -15.7952 TIMING: 40216500 CPU: 14150.5, 0.00923434/step Wall: 14150.5, 0.00923434/step, 25.0956 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40216500 1900.4454 10490.1302 6929.6539 108.0880 -81501.3794 639.4546 0.0000 0.0000 24414.9863 -37018.6210 310.2688 -61433.6073 -36846.7962 310.5039 23.8383 21.5002 350563.2507 -6.1366 -6.3088 LDB: ============= START OF LOAD BALANCING ============== 14156.6 LDB: ============== END OF LOAD BALANCING =============== 14156.6 LDB: =============== DONE WITH MIGRATION ================ 14156.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14157 LDB: Largest compute 1576 load 0.043287 is 13.1% of average load 0.330052 LDB: Average compute 0.011236 is 3.4% of average load 0.330052 LDB: TIME 14157 LOAD: AVG 0.330052 MAX 0.357925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14157 LOAD: AVG 0.330052 MAX 0.357925 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14157 LOAD: AVG 0.330052 MAX 0.347994 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14157 LDB: =============== DONE WITH MIGRATION ================ 14157 Info: useSync: 1 useProxySync: 0 PRESSURE: 40217000 -97.5904 83.7755 -118.571 83.7755 -56.118 92.1599 -118.571 92.1599 174.695 GPRESSURE: 40217000 12.0692 126.223 139.184 163.841 -173.533 14.3057 95.5334 173.905 225.155 PRESSAVG: 40217000 -18.4343 5.09459 44.5834 5.09459 -16.8866 15.3699 44.5834 15.3699 -9.66164 GPRESSAVG: 40217000 -18.0332 6.93205 45.1675 6.08839 -17.2888 15.1241 43.8632 14.926 -7.47675 TIMING: 40217000 CPU: 14155.1, 0.00928844/step Wall: 14155.1, 0.00928844/step, 25.2413 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40217000 1821.0430 10533.2895 6906.5450 87.7239 -81113.3286 533.3265 0.0000 0.0000 24484.4186 -36746.9822 311.1512 -61231.4007 -36565.2592 311.5705 6.9956 21.2303 350211.0120 -14.9942 -14.2662 PRESSURE: 40217500 214.972 -103.809 -90.7951 -103.809 -705.199 286.788 -90.7951 286.788 -468.328 GPRESSURE: 40217500 211.122 -163.829 -29.3971 -88.1806 -658.204 187.934 -51.915 -136.811 -381.645 PRESSAVG: 40217500 8.87074 25.2477 -2.38485 25.2477 22.2885 54.255 -2.38485 54.255 -11.4728 GPRESSAVG: 40217500 8.91408 24.6153 -3.12125 26.2804 21.9574 56.301 -1.33481 54.5636 -11.6719 TIMING: 40217500 CPU: 14159.7, 0.00924824/step Wall: 14159.7, 0.00924824/step, 25.1308 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40217500 1904.1800 10317.2168 6922.4205 100.3091 -81177.6969 600.4132 0.0000 0.0000 24225.4595 -37107.6977 307.8603 -61333.1572 -36932.7288 310.3324 -319.5184 -276.2423 351451.2994 6.5621 6.3999 PRESSURE: 40218000 92.1983 -137.887 -271.021 -137.887 558.695 139.755 -271.021 139.755 9.05892 GPRESSURE: 40218000 128.764 -117.277 -251.018 -38.022 592.241 112.176 -148.963 332.026 -9.37971 PRESSAVG: 40218000 -21.731 24.2639 -1.39433 24.2639 0.729827 0.117119 -1.39433 0.117119 8.17487 GPRESSAVG: 40218000 -20.2065 23.0147 -1.26187 23.6569 1.16943 -0.566931 -0.837204 1.56538 7.73202 TIMING: 40218000 CPU: 14164.4, 0.00930191/step Wall: 14164.4, 0.00930191/step, 25.2754 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40218000 1879.8157 10312.8821 6867.1706 84.4769 -81088.5045 504.1793 0.0000 0.0000 24404.3041 -37035.6759 310.1331 -61439.9800 -36849.7689 310.3509 219.9840 237.2084 350944.8201 -4.2754 -3.7684 PRESSURE: 40218500 406.514 -303.16 240.919 -303.16 -17.1924 240.019 240.919 240.019 -140.937 GPRESSURE: 40218500 272.17 -342.911 253.006 -395.993 135.492 426.711 251.628 5.85284 -149.313 PRESSAVG: 40218500 -46.8586 30.5913 -0.551843 30.5913 -0.829932 -13.5805 -0.551843 -13.5805 -49.7989 GPRESSAVG: 40218500 -45.9586 32.4448 -1.64967 31.8182 -1.61443 -14.5118 -0.471926 -12.9477 -47.2384 TIMING: 40218500 CPU: 14169.1, 0.00931876/step Wall: 14169.1, 0.00931876/step, 25.3198 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40218500 1939.9822 10399.3159 6880.2978 84.1478 -81340.9782 504.9435 0.0000 0.0000 24371.0148 -37161.2762 309.7100 -61532.2911 -36976.3995 309.4518 82.7949 86.1164 351197.2335 -32.4958 -31.6038 LDB: ============= START OF LOAD BALANCING ============== 14171.5 LDB: ============== END OF LOAD BALANCING =============== 14171.5 LDB: =============== DONE WITH MIGRATION ================ 14171.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14171.9 LDB: Largest compute 3084 load 0.041890 is 12.7% of average load 0.329326 LDB: Average compute 0.011253 is 3.4% of average load 0.329326 LDB: TIME 14171.9 LOAD: AVG 0.329326 MAX 0.355048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14171.9 LOAD: AVG 0.329326 MAX 0.355048 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14171.9 LOAD: AVG 0.329326 MAX 0.347113 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14171.9 LDB: =============== DONE WITH MIGRATION ================ 14171.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40219000 -494.353 -137.468 -79.0131 -137.468 54.389 71.5043 -79.0131 71.5043 -249.929 GPRESSURE: 40219000 -403.784 -302.356 -81.3346 -108.032 137.68 162.532 -133.812 103.584 -311.106 PRESSAVG: 40219000 25.2642 16.1787 -21.5464 16.1787 -2.24598 34.9473 -21.5464 34.9473 0.193426 GPRESSAVG: 40219000 24.0826 17.3638 -23.572 16.1031 -1.91102 34.1819 -20.3389 36.0105 1.56169 TIMING: 40219000 CPU: 14173.7, 0.00934933/step Wall: 14173.7, 0.00934933/step, 25.4016 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40219000 1974.9560 10477.2115 6913.8945 88.4067 -81265.6269 465.2016 0.0000 0.0000 24227.2489 -37118.7075 307.8830 -61345.9565 -36948.3581 309.3524 -229.9643 -192.4033 350594.1392 7.7372 7.9111 PRESSURE: 40219500 -103.186 84.3626 -194.496 84.3626 -68.582 136.553 -194.496 136.553 -62.9567 GPRESSURE: 40219500 -62.1066 240.872 -221.016 -27.4628 42.79 158.92 -20.719 25.5562 -131.276 PRESSAVG: 40219500 -17.129 -25.6987 2.2264 -25.6987 -5.73008 68.9523 2.2264 68.9523 16.081 GPRESSAVG: 40219500 -16.6099 -25.4703 4.7385 -28.0247 -6.93889 68.386 3.39166 67.7719 15.3083 TIMING: 40219500 CPU: 14178.4, 0.00931582/step Wall: 14178.4, 0.00931582/step, 25.3093 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40219500 1891.1558 10392.3123 6870.7930 85.1553 -81296.8315 532.6466 0.0000 0.0000 24492.7452 -37032.0234 311.2570 -61524.7686 -36851.0785 310.4805 -78.2416 -50.1976 349313.0993 -2.2594 -2.7468 WRITING COORDINATES TO DCD FILE AT STEP 40220000 WRITING COORDINATES TO RESTART FILE AT STEP 40220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40220000 -11.785 -50.8739 -19.6016 -50.8739 -238.054 55.2687 -19.6016 55.2687 -390.942 GPRESSURE: 40220000 -101.476 -255.48 -64.3113 -118.67 -188.787 186.043 52.8535 64.3278 -316.475 PRESSAVG: 40220000 14.6251 -27.7487 -8.81035 -27.7487 20.1103 49.9743 -8.81035 49.9743 -2.29547 GPRESSAVG: 40220000 15.8076 -26.5224 -11.5081 -27.9119 19.7782 50.2043 -8.40718 51.829 -1.89834 TIMING: 40220000 CPU: 14183.1, 0.00937181/step Wall: 14183.1, 0.00937181/step, 25.4601 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40220000 1939.0389 10480.7256 6904.7824 89.9636 -81376.6856 527.9747 0.0000 0.0000 24477.6569 -36956.5435 311.0652 -61434.2004 -36768.9691 311.3384 -213.5940 -202.2458 349445.0222 10.8133 11.2291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40220000 LDB: ============= START OF LOAD BALANCING ============== 14186.5 LDB: ============== END OF LOAD BALANCING =============== 14186.5 LDB: =============== DONE WITH MIGRATION ================ 14186.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14186.9 LDB: Largest compute 1184 load 0.042375 is 12.9% of average load 0.329658 LDB: Average compute 0.011276 is 3.4% of average load 0.329658 LDB: TIME 14186.9 LOAD: AVG 0.329658 MAX 0.361579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14186.9 LOAD: AVG 0.329658 MAX 0.361579 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14186.9 LOAD: AVG 0.329658 MAX 0.346906 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14186.9 LDB: =============== DONE WITH MIGRATION ================ 14186.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40220500 128.028 -204.225 135.428 -204.225 -140.121 -274.587 135.428 -274.587 150.695 GPRESSURE: 40220500 4.60347 -267.225 267.161 -113.452 -12.43 -217.462 -65.4115 -214.074 252.546 PRESSAVG: 40220500 0.671654 -6.5529 0.1092 -6.5529 -24.734 51.7064 0.1092 51.7064 -0.878587 GPRESSAVG: 40220500 0.65304 -7.02306 1.44476 -5.82295 -23.6008 51.5967 -1.0513 52.9171 -0.733076 TIMING: 40220500 CPU: 14187.8, 0.00936076/step Wall: 14187.8, 0.00936076/step, 25.4288 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40220500 1897.0901 10514.4565 6870.7381 91.8755 -81373.9557 548.0663 0.0000 0.0000 24575.8263 -36875.9029 312.3128 -61451.7293 -36689.2777 311.6261 46.2005 81.5733 350527.7948 -8.3136 -7.8936 PRESSURE: 40221000 705.298 -12.0683 -70.712 -12.0683 234.527 -68.3136 -70.712 -68.3136 138.997 GPRESSURE: 40221000 717.741 -216.064 -86.0373 -139.962 264.269 -83.4351 -253.623 -189.4 179.017 PRESSAVG: 40221000 -31.5543 -19.9614 19.6298 -19.9614 91.6274 31.3801 19.6298 31.3801 -6.14658 GPRESSAVG: 40221000 -30.3606 -19.2029 20.6286 -21.2419 91.3494 32.6185 20.5322 31.1633 -6.39452 TIMING: 40221000 CPU: 14192.4, 0.00928956/step Wall: 14192.4, 0.00928956/step, 25.2341 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40221000 1914.3033 10582.7761 6898.3543 78.6033 -81464.2966 633.0967 0.0000 0.0000 24728.4467 -36628.7162 314.2523 -61357.1628 -36445.3881 311.9920 359.6076 387.0086 348943.7851 17.9755 18.1981 PRESSURE: 40221500 -294.631 31.1876 -242.576 31.1876 -214.237 15.4787 -242.576 15.4787 -581.308 GPRESSURE: 40221500 -312.901 -128.092 -27.2513 160.993 -101.541 16.1996 -125.422 19.0649 -561.682 PRESSAVG: 40221500 -0.464207 -24.9531 29.9665 -24.9531 22.5184 -12.9181 29.9665 -12.9181 -27.2004 GPRESSAVG: 40221500 -2.10143 -25.5691 30.0735 -24.3778 21.6138 -13.7359 30.6707 -12.2043 -26.5252 TIMING: 40221500 CPU: 14197, 0.00928928/step Wall: 14197, 0.00928928/step, 25.232 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40221500 1942.5900 10453.9407 6947.6068 89.4871 -81457.6180 675.4471 0.0000 0.0000 24373.0564 -36975.4899 309.7360 -61348.5463 -36794.9385 311.2207 -363.3917 -325.3744 350990.0661 -1.7154 -2.3376 LDB: ============= START OF LOAD BALANCING ============== 14201.4 LDB: ============== END OF LOAD BALANCING =============== 14201.4 LDB: =============== DONE WITH MIGRATION ================ 14201.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14201.8 LDB: Largest compute 458 load 0.042178 is 12.8% of average load 0.328481 LDB: Average compute 0.011242 is 3.4% of average load 0.328481 LDB: TIME 14201.8 LOAD: AVG 0.328481 MAX 0.352996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14201.8 LOAD: AVG 0.328481 MAX 0.352996 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14201.8 LOAD: AVG 0.328481 MAX 0.34544 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14201.8 LDB: =============== DONE WITH MIGRATION ================ 14201.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40222000 -85.3435 191.783 -180.783 191.783 1.50576 237.307 -180.783 237.307 120.605 GPRESSURE: 40222000 -188.049 75.9958 -232.079 35.2137 19.3887 344.077 -125.273 84.0681 211.92 PRESSAVG: 40222000 -53.4528 2.90071 -31.6633 2.90071 78.921 60.2195 -31.6633 60.2195 -4.71959 GPRESSAVG: 40222000 -53.044 3.45664 -32.1011 1.98515 78.7318 60.1067 -30.0943 61.3543 -6.29509 TIMING: 40222000 CPU: 14201.7, 0.00934622/step Wall: 14201.7, 0.00934622/step, 25.3854 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40222000 1906.2030 10479.2086 6895.8374 96.1333 -81371.6182 708.8787 0.0000 0.0000 24333.6169 -36951.7403 309.2348 -61285.3571 -36777.0116 310.7426 12.2559 14.4201 350234.8165 6.9162 6.4642 PRESSURE: 40222500 643.278 276.482 91.0281 276.482 -143.871 240.133 91.0281 240.133 249.05 GPRESSURE: 40222500 696.752 210.23 33.1531 84.9958 13.2084 78.2167 56.3981 223.809 133.949 PRESSAVG: 40222500 4.0472 1.83234 -49.2794 1.83234 -22.1398 75.4215 -49.2794 75.4215 16.7434 GPRESSAVG: 40222500 4.88983 2.39251 -50.1486 4.23765 -22.6732 73.9093 -50.1361 76.842 16.3724 TIMING: 40222500 CPU: 14206.4, 0.00930423/step Wall: 14206.4, 0.00930423/step, 25.27 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40222500 1928.1305 10383.0341 6921.0133 82.8623 -81339.2588 620.7453 0.0000 0.0000 24542.3279 -36861.1454 311.8871 -61403.4733 -36676.6038 311.2741 249.4858 281.3029 348067.7718 -0.4497 -0.4703 PRESSURE: 40223000 -328.003 11.5993 159.27 11.5993 -120.379 -0.765622 159.27 -0.765622 -290.079 GPRESSURE: 40223000 -176.481 -75.4468 191.141 -201.207 -187.823 10.805 357.857 16.7852 -317.54 PRESSAVG: 40223000 59.362 37.3247 42.2505 37.3247 5.13263 -30.0872 42.2505 -30.0872 -20.0142 GPRESSAVG: 40223000 60.1667 35.3384 42.7632 39.6569 3.93598 -31.005 42.2854 -28.0347 -21.5274 TIMING: 40223000 CPU: 14211, 0.0093076/step Wall: 14211, 0.0093076/step, 25.2779 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40223000 1933.6849 10464.7914 6840.4736 85.5764 -81394.8660 501.6136 0.0000 0.0000 24763.5441 -36805.1819 314.6983 -61568.7260 -36627.1659 311.5431 -246.1535 -227.2813 350151.5475 14.8268 14.1918 LDB: ============= START OF LOAD BALANCING ============== 14216.3 LDB: ============== END OF LOAD BALANCING =============== 14216.3 LDB: =============== DONE WITH MIGRATION ================ 14216.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14216.6 LDB: Largest compute 3083 load 0.041184 is 12.5% of average load 0.328308 LDB: Average compute 0.011233 is 3.4% of average load 0.328308 LDB: TIME 14216.6 LOAD: AVG 0.328308 MAX 0.36505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14216.6 LOAD: AVG 0.328308 MAX 0.36505 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14216.7 LOAD: AVG 0.328308 MAX 0.346119 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14216.7 LDB: =============== DONE WITH MIGRATION ================ 14216.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40223500 308.104 -78.3329 -173.199 -78.3329 -261.655 63.8521 -173.199 63.8521 240.2 GPRESSURE: 40223500 107.317 -117.547 -146.717 282.493 -34.3096 43.4361 -91.3897 76.717 262.815 PRESSAVG: 40223500 -17.9539 0.39627 -47.6703 0.39627 13.4906 -0.219284 -47.6703 -0.219284 -6.21163 GPRESSAVG: 40223500 -18.5999 -2.00962 -47.3663 3.34263 14.3329 1.26406 -47.252 -0.486189 -4.86504 TIMING: 40223500 CPU: 14215.7, 0.00930478/step Wall: 14215.7, 0.00930478/step, 25.2689 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40223500 1925.0386 10394.5836 6874.4273 90.4296 -81332.2507 536.5557 0.0000 0.0000 24547.0947 -36964.1211 311.9477 -61511.2158 -36789.0523 311.3844 95.5497 111.9406 350676.5873 -3.5583 -3.0440 PRESSURE: 40224000 -420.653 -158.681 62.0271 -158.681 -339.698 226.941 62.0271 226.941 -266.444 GPRESSURE: 40224000 -247.055 -2.43619 193.679 -253.435 -227.319 206.344 210.136 125.183 -430.49 PRESSAVG: 40224000 17.5208 -23.3641 -3.77857 -23.3641 27.2771 11.1699 -3.77857 11.1699 -18.5296 GPRESSAVG: 40224000 19.8587 -22.8818 -4.71023 -23.0695 26.063 9.57177 -2.89049 12.3861 -18.8654 TIMING: 40224000 CPU: 14220.3, 0.00928185/step Wall: 14220.3, 0.00928185/step, 25.2054 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40224000 1928.6038 10356.5310 6928.9297 108.6632 -81155.4985 454.1409 0.0000 0.0000 24514.7874 -36863.8425 311.5371 -61378.6300 -36679.5597 310.8387 -342.2651 -301.6217 349658.8992 8.7561 9.0188 PRESSURE: 40224500 -184.626 -55.9963 216.066 -55.9963 -35.2865 -240.724 216.066 -240.724 -180.838 GPRESSURE: 40224500 -329.215 -68.9958 74.2463 101.551 104.505 -279.406 246.387 -349.536 -142.149 PRESSAVG: 40224500 -31.1843 23.4479 68.6286 23.4479 68.1638 -21.5987 68.6286 -21.5987 20.627 GPRESSAVG: 40224500 -32.9351 23.8528 68.8905 24.4479 67.5654 -22.3745 70.2901 -23.4371 21.8905 TIMING: 40224500 CPU: 14225, 0.00927328/step Wall: 14225, 0.00927328/step, 25.1808 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40224500 1859.4073 10381.4493 6827.8016 107.9699 -81257.6039 528.3906 0.0000 0.0000 24320.8616 -37231.7236 309.0727 -61552.5852 -37041.8924 310.9319 -133.5835 -122.2864 350431.1811 19.2022 18.8403 LDB: ============= START OF LOAD BALANCING ============== 14231.1 LDB: ============== END OF LOAD BALANCING =============== 14231.1 LDB: =============== DONE WITH MIGRATION ================ 14231.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14231.5 LDB: Largest compute 1184 load 0.040906 is 12.4% of average load 0.329861 LDB: Average compute 0.011244 is 3.4% of average load 0.329861 LDB: TIME 14231.5 LOAD: AVG 0.329861 MAX 0.351436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14231.5 LOAD: AVG 0.329861 MAX 0.351436 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14231.5 LOAD: AVG 0.329861 MAX 0.347069 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14231.5 LDB: =============== DONE WITH MIGRATION ================ 14231.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40225000 WRITING COORDINATES TO RESTART FILE AT STEP 40225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40225000 115.118 65.9816 271.434 65.9816 172.156 145.911 271.434 145.911 223.216 GPRESSURE: 40225000 182.56 30.8661 452.297 163.371 82.6448 135.853 197.825 14.0049 369.029 PRESSAVG: 40225000 9.9622 18.0027 -22.1165 18.0027 -31.0938 60.9796 -22.1165 60.9796 -28.8175 GPRESSAVG: 40225000 11.407 17.4951 -20.9025 16.4226 -32.6409 62.1115 -22.0227 58.3202 -29.8333 TIMING: 40225000 CPU: 14229.6, 0.00932733/step Wall: 14229.6, 0.00932733/step, 25.3263 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40225000 1904.4046 10414.9728 6955.9264 85.7323 -81495.3563 631.9309 0.0000 0.0000 24414.5969 -37087.7924 310.2639 -61502.3893 -36906.7439 308.8821 170.1635 211.4114 349580.0803 -16.6497 -17.0224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40225000 PRESSURE: 40225500 165.151 113.373 -32.7488 113.373 287.806 -118.018 -32.7488 -118.018 241.013 GPRESSURE: 40225500 401.772 166.674 -79.5183 187.877 126.96 -36.2798 180.631 -161.664 182.836 PRESSAVG: 40225500 54.6323 -74.1749 9.71452 -74.1749 0.167223 -7.70372 9.71452 -7.70372 -2.89583 GPRESSAVG: 40225500 55.5228 -75.578 10.2134 -73.8499 -0.315542 -8.5349 8.6818 -4.57409 -2.9966 TIMING: 40225500 CPU: 14234.3, 0.00937945/step Wall: 14234.3, 0.00937945/step, 25.4665 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40225500 1892.6705 10459.5586 6897.0908 94.9424 -81346.8582 673.9005 0.0000 0.0000 24393.1293 -36935.5661 309.9911 -61328.6954 -36759.2377 309.6408 231.3234 237.1894 349132.0494 17.3012 17.4036 PRESSURE: 40226000 34.6195 4.88292 123.579 4.88292 102.909 -145.742 123.579 -145.742 -169.118 GPRESSURE: 40226000 90.2693 63.5224 -120.73 30.9973 121.001 -130.378 139.348 -185.444 -132.655 PRESSAVG: 40226000 25.3935 -51.8278 27.7086 -51.8278 33.0532 9.91163 27.7086 9.91163 -6.95185 GPRESSAVG: 40226000 24.2838 -51.8721 27.541 -51.2859 30.6161 9.86497 25.9973 6.91716 -4.99612 TIMING: 40226000 CPU: 14239, 0.00932835/step Wall: 14239, 0.00932835/step, 25.3265 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40226000 1910.7333 10392.5363 6917.2911 92.4565 -80957.0635 284.9190 0.0000 0.0000 24324.5601 -37034.5671 309.1197 -61359.1272 -36853.9841 310.0787 -10.5298 26.2052 349356.3731 17.1650 16.6346 PRESSURE: 40226500 -92.3083 164.13 292.319 164.13 311.143 91.5398 292.319 91.5398 245.626 GPRESSURE: 40226500 -87.6333 134.779 289.416 118.281 376.502 1.32368 369.095 -110.874 233.99 PRESSAVG: 40226500 23.442 -37.3457 39.8494 -37.3457 12.286 -40.6371 39.8494 -40.6371 23.6595 GPRESSAVG: 40226500 24.233 -38.8458 39.6917 -36.5197 13.1245 -40.6252 41.7714 -41.2047 22.9344 TIMING: 40226500 CPU: 14243.7, 0.00936259/step Wall: 14243.7, 0.00936258/step, 25.4181 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40226500 1824.0963 10447.0107 6893.8535 92.1588 -81028.4069 287.1088 0.0000 0.0000 24521.9474 -36962.2314 311.6281 -61484.1788 -36783.7051 310.0848 154.8204 174.2859 349952.8455 19.7958 20.0973 LDB: ============= START OF LOAD BALANCING ============== 14246.1 LDB: ============== END OF LOAD BALANCING =============== 14246.1 LDB: =============== DONE WITH MIGRATION ================ 14246.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14246.5 LDB: Largest compute 454 load 0.042099 is 12.7% of average load 0.330713 LDB: Average compute 0.011299 is 3.4% of average load 0.330713 LDB: TIME 14246.5 LOAD: AVG 0.330713 MAX 0.362316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14246.5 LOAD: AVG 0.330713 MAX 0.362316 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14246.5 LOAD: AVG 0.330713 MAX 0.348553 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14246.5 LDB: =============== DONE WITH MIGRATION ================ 14246.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40227000 93.4536 21.5017 -385.817 21.5017 -22.6601 125.822 -385.817 125.822 118.917 GPRESSURE: 40227000 114.768 -34.98 -339.213 -44.7779 48.5629 102.932 -326.118 184.923 18.16 PRESSAVG: 40227000 44.4379 -17.7698 8.47635 -17.7698 -43.2112 -39.5182 8.47635 -39.5182 23.6372 GPRESSAVG: 40227000 45.8296 -17.1134 9.51435 -18.9134 -43.9475 -40.408 8.97632 -39.7352 24.4405 TIMING: 40227000 CPU: 14248.3, 0.00934278/step Wall: 14248.3, 0.00934278/step, 25.3631 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40227000 1918.5445 10374.1638 6819.6884 85.2535 -81526.8003 713.0365 0.0000 0.0000 24456.7520 -37159.3615 310.7996 -61616.1136 -36988.3461 310.0962 63.2369 60.4970 348914.3862 8.2880 8.7742 PRESSURE: 40227500 461.358 54.2651 160.693 54.2651 103.086 -36.8492 160.693 -36.8492 114.042 GPRESSURE: 40227500 398.257 154.49 -70.3139 -46.7351 248.235 43.6135 155.801 74.769 73.3554 PRESSAVG: 40227500 7.50847 0.131176 17.2003 0.131176 30.673 -2.8757 17.2003 -2.8757 13.915 GPRESSAVG: 40227500 8.90995 -1.14503 16.4829 -0.470876 29.8703 -3.80134 16.7539 -4.26698 14.5249 TIMING: 40227500 CPU: 14253, 0.00932052/step Wall: 14253, 0.00932052/step, 25.3013 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40227500 1909.2309 10423.2412 6920.3776 86.5879 -81434.2612 420.7431 0.0000 0.0000 24492.7199 -37181.3607 311.2567 -61674.0806 -37000.4186 310.2256 226.1619 239.9493 349295.0470 17.3655 17.7684 PRESSURE: 40228000 -269.291 263.545 38.5782 263.545 -300.05 131.925 38.5782 131.925 307.095 GPRESSURE: 40228000 -269.206 22.9526 111.258 253.315 -273.829 286.97 53.0045 -59.5044 396.157 PRESSAVG: 40228000 -21.5972 24.234 27.8315 24.234 -30.209 0.318879 27.8315 0.31888 21.5947 GPRESSAVG: 40228000 -22.8105 20.3983 29.9501 27.4751 -29.7755 0.734716 27.1236 0.396074 20.5483 TIMING: 40228000 CPU: 14257.7, 0.0094544/step Wall: 14257.7, 0.0094544/step, 25.6634 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40228000 1909.7281 10323.8985 6858.9184 85.2022 -81428.6401 514.1655 0.0000 0.0000 24420.6102 -37316.1172 310.3403 -61736.7274 -37135.0203 309.7068 -87.4153 -48.9595 350012.9437 -10.0705 -10.6792 LDB: ============= START OF LOAD BALANCING ============== 14261.1 LDB: ============== END OF LOAD BALANCING =============== 14261.1 LDB: =============== DONE WITH MIGRATION ================ 14261.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14261.5 LDB: Largest compute 1272 load 0.045053 is 13.7% of average load 0.329130 LDB: Average compute 0.011270 is 3.4% of average load 0.329130 LDB: TIME 14261.5 LOAD: AVG 0.32913 MAX 0.364569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14261.5 LOAD: AVG 0.32913 MAX 0.364569 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14261.5 LOAD: AVG 0.32913 MAX 0.346713 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14261.5 LDB: =============== DONE WITH MIGRATION ================ 14261.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40228500 447.725 26.3546 -10.1914 26.3546 173.251 -92.5274 -10.1914 -92.5274 251.497 GPRESSURE: 40228500 590.707 -158.566 73.4818 -40.7085 158.53 -123.554 7.77287 21.0582 234.892 PRESSAVG: 40228500 18.1347 54.043 8.93508 54.043 -20.185 -7.84801 8.93508 -7.84801 -10.2766 GPRESSAVG: 40228500 19.325 54.4295 9.35176 54.3696 -18.46 -7.75921 5.80557 -8.6209 -10.297 TIMING: 40228500 CPU: 14262.4, 0.00943305/step Wall: 14262.4, 0.00943305/step, 25.6042 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40228500 1835.3591 10450.8064 6887.9750 80.0691 -81615.9462 620.7742 0.0000 0.0000 24306.3917 -37434.5708 308.8888 -61740.9624 -37259.6150 309.2959 290.8242 328.0434 348331.7008 -4.1090 -3.1440 PRESSURE: 40229000 -421.347 28.6089 -96.5572 28.6089 111.68 -518.943 -96.5572 -518.943 -494.12 GPRESSURE: 40229000 -431.587 105.226 -47.5677 -131.971 138.618 -433.842 -79.4769 -367.464 -412.104 PRESSAVG: 40229000 29.9543 -53.9487 -25.6628 -53.9487 -32.5414 -32.2064 -25.6628 -32.2064 24.331 GPRESSAVG: 40229000 27.7891 -54.4881 -25.9852 -53.756 -31.2821 -32.37 -23.4325 -31.0194 23.7469 TIMING: 40229000 CPU: 14267.1, 0.0093214/step Wall: 14267.1, 0.0093214/step, 25.2998 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40229000 1931.8917 10418.5697 6905.1862 88.2921 -81549.9572 569.2077 0.0000 0.0000 24349.7353 -37287.0744 309.4396 -61636.8097 -37121.6160 309.3555 -267.9293 -235.0244 349429.6452 7.2480 6.7513 PRESSURE: 40229500 285.433 -219.689 138.16 -219.689 330.767 -16.7111 138.16 -16.7111 97.7738 GPRESSURE: 40229500 306.469 -113.815 323.232 -225.544 209.083 -145.371 15.0172 -43.1613 196.779 PRESSAVG: 40229500 -7.7888 -58.5792 6.92065 -58.5792 -18.5013 -29.8248 6.92065 -29.8248 20.6321 GPRESSAVG: 40229500 -5.6709 -56.5773 8.5051 -59.8177 -20.0259 -31.6537 8.14651 -29.0515 21.3826 TIMING: 40229500 CPU: 14271.8, 0.00934273/step Wall: 14271.8, 0.00934273/step, 25.3564 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40229500 1856.2485 10366.6883 6961.4062 93.0526 -81468.9378 566.4900 0.0000 0.0000 24415.1517 -37209.9006 310.2709 -61625.0523 -37031.3805 309.4900 237.9911 237.4439 348466.8162 -1.8860 -1.4381 LDB: ============= START OF LOAD BALANCING ============== 14276.1 LDB: ============== END OF LOAD BALANCING =============== 14276.1 LDB: =============== DONE WITH MIGRATION ================ 14276.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14276.5 LDB: Largest compute 898 load 0.041411 is 12.6% of average load 0.329767 LDB: Average compute 0.011301 is 3.4% of average load 0.329767 LDB: TIME 14276.5 LOAD: AVG 0.329767 MAX 0.364443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14276.5 LOAD: AVG 0.329767 MAX 0.364443 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14276.5 LOAD: AVG 0.329767 MAX 0.347672 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14276.5 LDB: =============== DONE WITH MIGRATION ================ 14276.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40230000 WRITING COORDINATES TO RESTART FILE AT STEP 40230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40230000 376.613 -92.0862 244.695 -92.0862 592.629 -294.688 244.695 -294.688 521.862 GPRESSURE: 40230000 292.028 -134.814 234.228 -155.793 687.093 -206.107 60.044 -47.1261 541.028 PRESSAVG: 40230000 12.5835 -0.0220433 7.52823 -0.0220433 -11.0325 31.471 7.52823 31.471 -2.48789 GPRESSAVG: 40230000 11.9791 -2.10644 7.21779 -0.839648 -8.90772 31.7309 7.85185 30.9904 -2.04429 TIMING: 40230000 CPU: 14276.5, 0.00938232/step Wall: 14276.5, 0.00938232/step, 25.4626 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40230000 1865.1292 10374.9288 6885.8468 91.5396 -81385.6556 723.9134 0.0000 0.0000 24448.1451 -36996.1528 310.6902 -61444.2979 -36818.5274 310.2419 497.0345 506.7162 349649.6616 -0.3123 0.3424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40230000 PRESSURE: 40230500 -50.7368 232.816 92.613 232.816 684.83 205.392 92.613 205.392 2.76813 GPRESSURE: 40230500 -90.5856 217.104 191.305 48.0366 769.593 11.3679 -208.082 113.977 -24.3369 PRESSAVG: 40230500 -26.2023 -15.8036 10.1368 -15.8036 20.7005 -5.77274 10.1368 -5.77274 14.6711 GPRESSAVG: 40230500 -25.1543 -15.8569 9.00728 -13.0491 18.8783 -6.35741 7.70021 -8.19145 15.3619 TIMING: 40230500 CPU: 14281.1, 0.00935456/step Wall: 14281.1, 0.00935456/step, 25.3859 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40230500 1932.4348 10284.3333 6860.4019 89.0753 -80993.3505 490.0907 0.0000 0.0000 24308.9412 -37028.0734 308.9212 -61337.0145 -36856.4220 310.4851 212.2870 218.2234 350187.8114 3.0564 3.0287 PRESSURE: 40231000 -346.17 -101.771 153.636 -101.771 -90.3415 162.508 153.636 162.508 -90.2085 GPRESSURE: 40231000 -359.714 22.5329 70.6121 -12.9138 22.795 41.4695 170 158.834 -113.429 PRESSAVG: 40231000 25.9231 16.8481 17.6659 16.8481 -48.6936 -5.30188 17.6659 -5.30188 2.08228 GPRESSAVG: 40231000 24.3503 18.28 17.447 16.3166 -48.6975 -6.39073 16.7696 -4.65573 1.67243 TIMING: 40231000 CPU: 14285.8, 0.00925263/step Wall: 14285.8, 0.00925263/step, 25.108 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40231000 1940.3041 10499.4430 6892.0842 84.0772 -81238.4594 576.3675 0.0000 0.0000 24404.6367 -36841.5467 310.1373 -61246.1834 -36661.8299 309.6409 -175.5732 -150.1160 350378.1270 -6.8961 -7.5583 LDB: ============= START OF LOAD BALANCING ============== 14291 LDB: ============== END OF LOAD BALANCING =============== 14291 LDB: =============== DONE WITH MIGRATION ================ 14291 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14291.4 LDB: Largest compute 1184 load 0.040345 is 12.3% of average load 0.329312 LDB: Average compute 0.011271 is 3.4% of average load 0.329312 LDB: TIME 14291.4 LOAD: AVG 0.329312 MAX 0.358566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14291.4 LOAD: AVG 0.329312 MAX 0.358566 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14291.4 LOAD: AVG 0.329312 MAX 0.34721 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14291.4 LDB: =============== DONE WITH MIGRATION ================ 14291.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40231500 -413.279 -160.429 -0.936214 -160.429 23.5592 -154.662 -0.936214 -154.662 -185.772 GPRESSURE: 40231500 -330.81 -164.092 -2.20517 -113.911 -5.77488 -162.746 -49.5431 -227.059 -163.118 PRESSAVG: 40231500 -27.5613 9.64355 -20.6509 9.64355 -29.1176 -24.2125 -20.6509 -24.2125 -1.4158 GPRESSAVG: 40231500 -26.4709 9.54293 -19.5842 12.0829 -28.0597 -24.1084 -19.7887 -23.716 -2.79736 TIMING: 40231500 CPU: 14290.4, 0.00931211/step Wall: 14290.4, 0.00931211/step, 25.2682 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40231500 1848.9329 10405.9568 6876.4311 94.7203 -81163.1545 467.1969 0.0000 0.0000 24397.1984 -37072.7180 310.0428 -61469.9164 -36886.8546 310.3322 -191.8304 -166.5677 350372.2021 -19.3649 -19.1093 PRESSURE: 40232000 -395.283 169.466 301.41 169.466 -190.215 -77.7079 301.41 -77.7079 -110.794 GPRESSURE: 40232000 -238.685 112.462 398.305 143.787 -320.093 -148.262 180.85 -175.087 -95.0597 PRESSAVG: 40232000 -15.1878 -65.3841 8.97106 -65.3841 5.5625 -12.2378 8.97106 -12.2378 -4.40583 GPRESSAVG: 40232000 -15.8454 -65.7908 9.02918 -66.1189 3.48765 -10.6737 9.02554 -11.5507 -2.15446 TIMING: 40232000 CPU: 14295, 0.00926289/step Wall: 14295, 0.00926289/step, 25.1333 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40232000 1846.0080 10451.1940 6877.3490 96.5062 -80828.9937 246.6157 0.0000 0.0000 24269.7334 -37041.5874 308.4229 -61311.3208 -36860.1076 310.0999 -232.0973 -217.9459 351305.2180 -4.6770 -4.8374 PRESSURE: 40232500 -602.201 115.063 -64.3987 115.063 -279.894 248.979 -64.3987 248.979 -17.7139 GPRESSURE: 40232500 -546.193 96.7914 -18.5322 72.9981 -376.092 216.326 -254.156 218.599 47.0785 PRESSAVG: 40232500 0.972837 -53.6933 -58.0202 -53.6933 -54.4325 33.4584 -58.0202 33.4584 26.1078 GPRESSAVG: 40232500 1.36501 -53.135 -56.0219 -54.0531 -54.6071 33.3518 -57.9584 33.2583 24.1871 TIMING: 40232500 CPU: 14299.7, 0.00932897/step Wall: 14299.7, 0.00932897/step, 25.3113 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40232500 1906.8421 10378.8350 6864.9402 94.5840 -81321.8948 608.2289 0.0000 0.0000 24324.0592 -37144.4055 309.1133 -61468.4647 -36968.8678 309.8669 -299.9365 -291.7353 350364.1553 -9.1173 -9.6850 LDB: ============= START OF LOAD BALANCING ============== 14305.9 LDB: ============== END OF LOAD BALANCING =============== 14305.9 LDB: =============== DONE WITH MIGRATION ================ 14305.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14306.3 LDB: Largest compute 1642 load 0.041306 is 12.5% of average load 0.330297 LDB: Average compute 0.011301 is 3.4% of average load 0.330297 LDB: TIME 14306.3 LOAD: AVG 0.330297 MAX 0.357257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14306.3 LOAD: AVG 0.330297 MAX 0.357257 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14306.3 LOAD: AVG 0.330297 MAX 0.348259 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14306.3 LDB: =============== DONE WITH MIGRATION ================ 14306.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40233000 68.8096 -38.9465 -228.081 -38.9465 -83.1543 -59.2428 -228.081 -59.2428 283.02 GPRESSURE: 40233000 185.974 65.9413 -177.612 -9.1044 -55.6524 60.7821 -376.511 -59.5075 186.269 PRESSAVG: 40233000 20.1771 31.7248 40.3526 31.7248 -12.493 18.0127 40.3526 18.0127 -4.77459 GPRESSAVG: 40233000 19.9509 33.1085 40.7671 31.5303 -11.3468 16.5721 39.86 18.7882 -4.09454 TIMING: 40233000 CPU: 14304.4, 0.00932983/step Wall: 14304.4, 0.00932983/step, 25.3124 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40233000 1929.0660 10408.0824 6876.6521 77.0148 -81564.1600 695.6749 0.0000 0.0000 24236.9896 -37340.6802 308.0068 -61577.6698 -37167.4959 309.5181 89.5584 105.5302 348988.9316 0.9699 1.5032 PRESSURE: 40233500 131.551 150.936 -235.728 150.936 317.665 83.4172 -235.728 83.4172 -251.504 GPRESSURE: 40233500 180.577 129.203 -248.203 114.722 223.755 72.0036 -254.877 207.31 -170.859 PRESSAVG: 40233500 44.7577 18.6502 -11.4059 18.6502 -50.4098 32.2014 -11.4059 32.2014 16.3041 GPRESSAVG: 40233500 43.7298 17.3742 -12.6978 14.9561 -50.1696 30.1154 -9.90577 30.7159 16.1849 TIMING: 40233500 CPU: 14309, 0.00930229/step Wall: 14309, 0.00930229/step, 25.2363 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40233500 1930.6281 10417.1322 6879.3602 78.0679 -81515.2670 377.9675 0.0000 0.0000 24242.5405 -37589.5706 308.0774 -61832.1111 -37412.9242 309.0178 65.9039 77.8241 347460.1970 3.5506 3.2483 PRESSURE: 40234000 -453.396 105.357 241.266 105.357 -427.486 382.822 241.266 382.822 -240.203 GPRESSURE: 40234000 -367.549 147.483 301.384 156.224 -383.332 218.684 304.822 567.553 -292.334 PRESSAVG: 40234000 27.323 16.374 -10.7109 16.374 -37.0318 58.4709 -10.7109 58.4709 10.2057 GPRESSAVG: 40234000 25.8298 17.5965 -9.55509 15.9549 -35.151 59.216 -12.0518 57.4926 11.2398 TIMING: 40234000 CPU: 14313.7, 0.00931752/step Wall: 14313.7, 0.00931752/step, 25.2764 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40234000 1948.6038 10451.8436 6813.3951 84.7715 -81557.5421 551.9022 0.0000 0.0000 24290.7312 -37416.2947 308.6898 -61707.0259 -37240.0972 308.6806 -373.6953 -347.7382 350195.9395 0.1656 0.6395 PRESSURE: 40234500 -373.199 121.549 -119.529 121.549 649.214 592.152 -119.529 592.152 55.1565 GPRESSURE: 40234500 -313.546 -27.0845 -71.796 158.504 637.266 445.538 -189.191 384.644 50.5001 PRESSAVG: 40234500 43.5561 33.5156 -9.5833 33.5156 -59.3434 1.69649 -9.5833 1.69649 -29.6258 GPRESSAVG: 40234500 43.5416 34.1559 -9.92755 32.8515 -59.8438 -0.0339545 -9.8047 0.887963 -29.4504 TIMING: 40234500 CPU: 14318.3, 0.0092662/step Wall: 14318.3, 0.0092662/step, 25.1359 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40234500 1995.3874 10397.1887 6866.5219 81.9238 -81486.2898 629.9504 0.0000 0.0000 24348.4293 -37166.8884 309.4230 -61515.3177 -37007.5652 309.3161 110.3904 124.7401 350004.5672 -15.1377 -15.2509 LDB: ============= START OF LOAD BALANCING ============== 14320.8 LDB: ============== END OF LOAD BALANCING =============== 14320.8 LDB: =============== DONE WITH MIGRATION ================ 14320.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14321.2 LDB: Largest compute 1184 load 0.041561 is 12.6% of average load 0.330800 LDB: Average compute 0.011267 is 3.4% of average load 0.330800 LDB: TIME 14321.2 LOAD: AVG 0.3308 MAX 0.357209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14321.2 LOAD: AVG 0.3308 MAX 0.357209 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14321.2 LOAD: AVG 0.3308 MAX 0.348768 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14321.2 LDB: =============== DONE WITH MIGRATION ================ 14321.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40235000 WRITING COORDINATES TO RESTART FILE AT STEP 40235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40235000 215.872 -48.0947 132.123 -48.0947 220.713 -55.2353 132.123 -55.2353 -365.331 GPRESSURE: 40235000 222.892 -12.6573 224.734 88.7595 263.929 -5.98068 146.791 -130.373 -276.027 PRESSAVG: 40235000 -20.4337 14.3781 -19.902 14.3781 28.3631 0.525833 -19.902 0.525833 -17.8591 GPRESSAVG: 40235000 -20.6727 14.911 -18.2471 15.0734 28.839 -0.54016 -21.3024 2.85229 -17.4688 TIMING: 40235000 CPU: 14323, 0.00932982/step Wall: 14323, 0.00932982/step, 25.3071 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40235000 1884.1339 10420.3057 6799.9523 94.3057 -81181.7319 539.2357 0.0000 0.0000 24396.7710 -37047.0277 310.0373 -61443.7987 -36865.0629 310.7609 23.7514 70.2648 350137.4815 -3.3099 -3.1008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40235000 PRESSURE: 40235500 -197.993 -50.877 68.8703 -50.877 80.8207 397.476 68.8703 397.476 154.223 GPRESSURE: 40235500 -100.04 -18.7899 -24.4408 -33.3675 14.8868 284.24 198.655 223.151 150.749 PRESSAVG: 40235500 34.7087 19.5674 -14.2023 19.5674 -71.198 -19.5842 -14.2023 -19.5842 -14.1706 GPRESSAVG: 40235500 32.9479 21.0926 -14.6513 18.1898 -72.0107 -18.0478 -13.7559 -21.5426 -14.2145 TIMING: 40235500 CPU: 14327.6, 0.00930237/step Wall: 14327.6, 0.00930237/step, 25.2314 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40235500 1911.3674 10591.6722 6835.8430 94.0531 -81336.2503 508.5362 0.0000 0.0000 24251.3526 -37143.4258 308.1893 -61394.7784 -36975.7631 309.2673 12.3505 21.8652 350738.8399 -16.8866 -17.7591 PRESSURE: 40236000 46.3997 -128.151 -302.227 -128.151 59.9255 -303.198 -302.227 -303.198 -234.65 GPRESSURE: 40236000 54.9648 -165.501 -201.561 4.26571 89.9559 -89.0979 -335.063 -308.807 -192.945 PRESSAVG: 40236000 19.9244 22.4868 -31.5881 22.4868 -37.4008 16.3876 -31.5881 16.3876 -14.225 GPRESSAVG: 40236000 18.6835 24.3489 -31.9705 23.3213 -39.026 15.5155 -30.6708 17.8171 -13.7105 TIMING: 40236000 CPU: 14332.3, 0.00941985/step Wall: 14332.3, 0.00941985/step, 25.5487 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40236000 1939.4844 10499.8460 6848.8495 99.1397 -81342.0112 499.1548 0.0000 0.0000 24425.4478 -37030.0890 310.4018 -61455.5368 -36855.9624 309.8735 -42.7751 -16.0080 350542.5957 -10.5671 -11.3510 LDB: ============= START OF LOAD BALANCING ============== 14335.8 LDB: ============== END OF LOAD BALANCING =============== 14335.8 LDB: =============== DONE WITH MIGRATION ================ 14335.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14336.1 LDB: Largest compute 1184 load 0.045522 is 13.8% of average load 0.330606 LDB: Average compute 0.011259 is 3.4% of average load 0.330606 LDB: TIME 14336.1 LOAD: AVG 0.330606 MAX 0.353687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14336.1 LOAD: AVG 0.330606 MAX 0.353687 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14336.1 LOAD: AVG 0.330606 MAX 0.348327 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14336.1 LDB: =============== DONE WITH MIGRATION ================ 14336.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40236500 216.308 -66.2091 317.112 -66.2091 338.31 134.67 317.112 134.67 720.062 GPRESSURE: 40236500 326.448 1.94409 276.478 -28.5708 166.767 119.387 273.194 123.179 913.074 PRESSAVG: 40236500 16.7821 43.2077 5.53864 43.2077 6.58396 -58.2638 5.53864 -58.2638 3.89691 GPRESSAVG: 40236500 16.1349 40.4467 6.61107 42.3053 5.56904 -58.1209 7.00553 -56.9423 4.08459 TIMING: 40236500 CPU: 14337, 0.00939646/step Wall: 14337, 0.00939646/step, 25.484 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40236500 1901.1197 10270.5378 6839.5258 92.6975 -81578.3019 812.8819 0.0000 0.0000 24358.0135 -37303.5257 309.5448 -61661.5392 -37116.7159 309.4842 424.8933 468.7628 350009.4930 9.0877 8.5962 PRESSURE: 40237000 10.4962 0.390646 -0.312094 0.390646 507.549 -60.3543 -0.312094 -60.3543 -309.922 GPRESSURE: 40237000 84.8214 -28.7065 25.9053 -81.3919 474.254 -41.8989 -61.8986 -35.0824 -292.224 PRESSAVG: 40237000 -4.7372 -11.1093 1.62368 -11.1093 -20.154 -4.40552 1.62368 -4.40552 0.64207 GPRESSAVG: 40237000 -5.84096 -9.95862 -0.191876 -10.5818 -22.3943 -5.35246 2.32567 -3.13656 3.04691 TIMING: 40237000 CPU: 14341.7, 0.00928527/step Wall: 14341.7, 0.00928527/step, 25.1811 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40237000 1854.4572 10457.9618 6794.4695 88.9477 -81311.0067 698.2384 0.0000 0.0000 24616.0838 -36800.8483 312.8244 -61416.9321 -36625.3756 310.2701 69.3745 88.9506 350052.6118 -8.0830 -8.3961 PRESSURE: 40237500 55.9846 -581.45 144.013 -581.45 -106.959 -50.9914 144.013 -50.9914 398.704 GPRESSURE: 40237500 161.969 -551.966 187.668 -489.511 -123.734 -121.821 126.541 56.2276 444.054 PRESSAVG: 40237500 88.9787 41.5613 50.3889 41.5613 -36.6575 38.2319 50.3889 38.2319 15.6877 GPRESSAVG: 40237500 89.8317 41.6581 50.1307 40.6368 -36.2447 38.5694 50.0955 40.3843 15.4491 TIMING: 40237500 CPU: 14346.3, 0.00923324/step Wall: 14346.3, 0.00923324/step, 25.0388 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40237500 1856.7192 10357.3614 6881.0607 96.3572 -81140.3840 473.9220 0.0000 0.0000 24347.3525 -37127.6110 309.4093 -61474.9635 -36941.7988 310.8926 115.9100 160.7632 349271.0113 22.6696 23.0120 LDB: ============= START OF LOAD BALANCING ============== 14350.6 LDB: ============== END OF LOAD BALANCING =============== 14350.6 LDB: =============== DONE WITH MIGRATION ================ 14350.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14351 LDB: Largest compute 3083 load 0.043123 is 13.0% of average load 0.330558 LDB: Average compute 0.011257 is 3.4% of average load 0.330558 LDB: TIME 14351 LOAD: AVG 0.330558 MAX 0.356447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14351 LOAD: AVG 0.330558 MAX 0.356447 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14351 LOAD: AVG 0.330558 MAX 0.348439 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14351 LDB: =============== DONE WITH MIGRATION ================ 14351 Info: useSync: 1 useProxySync: 0 PRESSURE: 40238000 559.001 -18.4045 205.984 -18.4045 364.531 -193 205.984 -193 -135.135 GPRESSURE: 40238000 560.767 -103.812 234.642 -144.568 408.506 -206.612 392.922 -51.4069 -150.436 PRESSAVG: 40238000 24.2056 20.4241 -6.54704 20.4241 -12.6784 31.984 -6.54704 31.984 -20.5021 GPRESSAVG: 40238000 24.4666 21.533 -8.49777 21.903 -13.8687 32.9274 -4.60582 33.3418 -18.404 TIMING: 40238000 CPU: 14350.9, 0.00928917/step Wall: 14350.9, 0.00928917/step, 25.1891 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40238000 1884.9998 10402.8726 6911.7125 89.5521 -81030.3705 492.8573 0.0000 0.0000 24458.3834 -36789.9929 310.8203 -61248.3762 -36606.3299 310.9022 262.7990 272.9457 350610.2906 -2.9916 -2.6020 PRESSURE: 40238500 -200.781 -180.007 171.22 -180.007 -409.899 35.2702 171.22 35.2702 734.423 GPRESSURE: 40238500 -211.427 -245.489 164.346 -135.636 -199.581 154.534 218.077 210.932 594.454 PRESSAVG: 40238500 -23.0912 115.049 13.5906 115.049 -26.7476 60.0107 13.5906 60.0107 1.79376 GPRESSAVG: 40238500 -25.0933 115.435 13.0708 114.486 -25.2456 60.5924 13.3375 59.1511 1.1654 TIMING: 40238500 CPU: 14355.6, 0.00922802/step Wall: 14355.6, 0.00922802/step, 25.022 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40238500 1875.8674 10310.3174 6794.6909 89.3142 -81293.3919 689.5221 0.0000 0.0000 24443.9192 -37089.7608 310.6365 -61533.6800 -36909.3410 310.9079 41.2475 61.1487 351266.5309 -16.0150 -16.3912 PRESSURE: 40239000 -278.359 -162.355 114.85 -162.355 -455.674 -333.84 114.85 -333.84 -307.229 GPRESSURE: 40239000 -287.249 -254.334 78.5489 -109.654 -385.729 -225.574 14.8257 -271.755 -255.08 PRESSAVG: 40239000 -18.0433 34.9322 10.4899 34.9322 22.8153 -7.30256 10.4899 -7.30256 4.63489 GPRESSAVG: 40239000 -17.6342 34.7827 11.542 34.0373 23.6727 -8.57864 9.79633 -6.18925 6.03725 TIMING: 40239000 CPU: 14360.2, 0.00927378/step Wall: 14360.2, 0.00927378/step, 25.1448 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40239000 1901.4386 10456.6250 6848.7564 87.5751 -81251.6642 342.1164 0.0000 0.0000 24525.1569 -37089.9958 311.6689 -61615.1527 -36907.7524 309.9734 -347.0874 -309.3528 349881.1801 3.1356 4.0253 LDB: ============= START OF LOAD BALANCING ============== 14365.4 LDB: ============== END OF LOAD BALANCING =============== 14365.4 LDB: =============== DONE WITH MIGRATION ================ 14365.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14365.8 LDB: Largest compute 832 load 0.041971 is 12.8% of average load 0.328812 LDB: Average compute 0.011241 is 3.4% of average load 0.328812 LDB: TIME 14365.8 LOAD: AVG 0.328812 MAX 0.355841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14365.8 LOAD: AVG 0.328812 MAX 0.355841 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14365.8 LOAD: AVG 0.328812 MAX 0.346507 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14365.8 LDB: =============== DONE WITH MIGRATION ================ 14365.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40239500 -275.897 6.08182 -121.454 6.08182 -101.608 -126.523 -121.454 -126.523 726.681 GPRESSURE: 40239500 -198.463 -12.0637 -205.543 58.2326 -100.932 -325.874 -36.4435 -124.759 681.613 PRESSAVG: 40239500 -38.3746 -27.7993 0.272872 -27.7993 40.42 -25.1686 0.272872 -25.1686 -14.0134 GPRESSAVG: 40239500 -39.887 -28.6987 0.621222 -26.2472 40.767 -24.452 0.587817 -25.6283 -14.7797 TIMING: 40239500 CPU: 14364.8, 0.00928022/step Wall: 14364.8, 0.00928022/step, 25.161 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40239500 1852.6822 10417.9705 6822.9465 93.8738 -81164.2450 616.7262 0.0000 0.0000 24140.5377 -37219.5082 306.7811 -61360.0459 -37040.3490 309.6953 116.3923 127.4061 350347.0555 -3.9894 -4.6332 WRITING COORDINATES TO DCD FILE AT STEP 40240000 WRITING COORDINATES TO RESTART FILE AT STEP 40240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40240000 -312.623 -154.449 244.378 -154.449 583.158 33.2055 244.378 33.2055 -215.86 GPRESSURE: 40240000 -327.72 -151.084 326.473 -155.048 604.467 73.6234 207.952 -209.814 -128.684 PRESSAVG: 40240000 -57.1371 15.1405 -22.2368 15.1405 27.5377 48.0913 -22.2368 48.0913 1.1454 GPRESSAVG: 40240000 -57.6206 12.8692 -23.9656 14.009 29.1641 48.9349 -22.9098 47.1671 -0.197339 TIMING: 40240000 CPU: 14369.5, 0.00924275/step Wall: 14369.5, 0.00924275/step, 25.0581 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40240000 1936.3495 10354.4439 6790.0911 86.8717 -81378.9429 578.9596 0.0000 0.0000 24443.0322 -37189.1949 310.6252 -61632.2271 -37010.2688 308.9037 18.2251 49.3544 350063.2753 -9.4847 -9.5513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40240000 PRESSURE: 40240500 363.092 -245.717 -70.451 -245.717 441.48 81.6007 -70.451 81.6007 442.391 GPRESSURE: 40240500 316.106 -139.433 -106.388 -193.018 560.819 104.238 -67.9186 180.133 399.555 PRESSAVG: 40240500 -56.1859 -20.5238 -32.6657 -20.5238 54.3792 -17.7294 -32.6657 -17.7294 -8.68112 GPRESSAVG: 40240500 -56.2706 -19.2293 -33.7502 -19.5768 52.4825 -17.5273 -31.5923 -17.0004 -8.82997 TIMING: 40240500 CPU: 14374.1, 0.00927306/step Wall: 14374.1, 0.00927306/step, 25.139 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40240500 1926.1198 10472.8732 6891.8418 90.6725 -81399.5748 644.0483 0.0000 0.0000 24389.3946 -36984.6247 309.9436 -61374.0193 -36805.4736 311.2779 415.6545 425.4935 350410.2389 -3.4959 -4.2060 LDB: ============= START OF LOAD BALANCING ============== 14380.3 LDB: ============== END OF LOAD BALANCING =============== 14380.3 LDB: =============== DONE WITH MIGRATION ================ 14380.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14380.6 LDB: Largest compute 3319 load 0.044351 is 13.4% of average load 0.330484 LDB: Average compute 0.011266 is 3.4% of average load 0.330484 LDB: TIME 14380.6 LOAD: AVG 0.330484 MAX 0.354722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14380.6 LOAD: AVG 0.330484 MAX 0.354722 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14380.6 LOAD: AVG 0.330484 MAX 0.348066 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14380.6 LDB: =============== DONE WITH MIGRATION ================ 14380.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40241000 328.748 -83.7423 -326.63 -83.7423 318.635 -375.003 -326.63 -375.003 309.879 GPRESSURE: 40241000 357.438 -119.744 -232.791 -82.5978 423.662 -345.335 -322.76 -271.08 254.405 PRESSAVG: 40241000 -117.997 13.6356 -81.509 13.6356 34.1368 35.0158 -81.509 35.0158 -19.083 GPRESSAVG: 40241000 -116.943 13.2327 -81.5825 12.7445 32.7105 33.3941 -80.229 34.8135 -21.0182 TIMING: 40241000 CPU: 14378.7, 0.00929223/step Wall: 14378.7, 0.00929223/step, 25.1897 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40241000 1934.7576 10374.7563 6866.4068 96.3683 -81661.5181 782.3857 0.0000 0.0000 24788.6150 -36818.2283 315.0169 -61606.8433 -36639.0030 310.8870 319.0874 345.1681 349154.3145 -34.3145 -35.0836 PRESSURE: 40241500 354.64 2.68626 132.397 2.68626 460.016 -13.6007 132.397 -13.6007 11.7849 GPRESSURE: 40241500 389.958 -69.3193 201.374 -155.958 388.783 75.2571 121.153 62.7038 80.0675 PRESSAVG: 40241500 -65.6353 -23.0535 -45.7865 -23.0535 67.0671 -2.38593 -45.7865 -2.38593 -31.4141 GPRESSAVG: 40241500 -65.6018 -24.0011 -46.6484 -22.9883 66.7308 -3.36713 -45.1365 -2.11419 -32.7409 TIMING: 40241500 CPU: 14383.4, 0.00930218/step Wall: 14383.4, 0.00930218/step, 25.2154 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40241500 1860.1331 10484.0162 6808.8081 93.7360 -81422.2278 684.9203 0.0000 0.0000 24510.9689 -36979.6453 311.4886 -61490.6141 -36793.3773 312.0070 275.4802 286.2695 350106.3337 -9.9941 -10.5373 PRESSURE: 40242000 181.588 -211.899 -78.4131 -211.899 -9.4311 -287.966 -78.4131 -287.966 637.467 GPRESSURE: 40242000 242.565 -412.485 -200.329 -145.148 36.5489 -317.914 -185.101 -173.771 590.2 PRESSAVG: 40242000 -50.8373 -25.3076 20.9601 -25.3076 22.4723 51.7193 20.9601 51.7193 7.72858 GPRESSAVG: 40242000 -50.2596 -24.3807 19.9495 -26.4248 21.5582 52.6744 22.5758 49.2038 9.18544 TIMING: 40242000 CPU: 14388.1, 0.00935812/step Wall: 14388.1, 0.00935812/step, 25.3657 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40242000 1890.4720 10522.3403 6874.8747 94.5391 -81373.2230 710.4647 0.0000 0.0000 24317.7225 -36962.8099 309.0328 -61280.5324 -36791.7271 311.0630 269.8746 289.7716 350258.9034 -6.8788 -6.5053 PRESSURE: 40242500 -494.024 -206.537 -141.167 -206.537 -666.751 23.4664 -141.167 23.4664 417.584 GPRESSURE: 40242500 -304.717 -385.65 -25.3631 -142.463 -717.289 119.063 -112.878 -155.023 291.475 PRESSAVG: 40242500 36.6137 -68.5428 -19.9419 -68.5428 -36.308 -16.9115 -19.9419 -16.9115 5.14967 GPRESSAVG: 40242500 35.5167 -69.6577 -20.099 -69.5109 -35.7144 -16.1842 -19.9449 -18.4702 4.703 TIMING: 40242500 CPU: 14392.7, 0.0093116/step Wall: 14392.7, 0.0093116/step, 25.2383 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40242500 1958.4895 10483.4527 6876.0252 89.6066 -81374.6191 579.3047 0.0000 0.0000 24303.2043 -37084.5362 308.8483 -61387.7405 -36913.5256 311.0174 -247.7305 -243.5102 350133.3798 1.8185 1.5018 LDB: ============= START OF LOAD BALANCING ============== 14395.2 LDB: ============== END OF LOAD BALANCING =============== 14395.2 LDB: =============== DONE WITH MIGRATION ================ 14395.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14395.6 LDB: Largest compute 3084 load 0.040285 is 12.2% of average load 0.330307 LDB: Average compute 0.011236 is 3.4% of average load 0.330307 LDB: TIME 14395.6 LOAD: AVG 0.330307 MAX 0.364005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14395.6 LOAD: AVG 0.330307 MAX 0.364005 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14395.6 LOAD: AVG 0.330307 MAX 0.347867 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14395.6 LDB: =============== DONE WITH MIGRATION ================ 14395.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40243000 11.0373 -55.4584 -146.319 -55.4584 277.054 250.909 -146.319 250.909 612.387 GPRESSURE: 40243000 139.794 -66.9264 25.4296 54.7762 200.773 416.931 -162.484 421.091 569.614 PRESSAVG: 40243000 17.2467 -83.2747 56.5757 -83.2747 -44.6202 78.6324 56.5757 78.6324 0.683003 GPRESSAVG: 40243000 17.3146 -83.067 55.8084 -85.966 -44.1055 76.6722 56.0443 78.1788 1.39413 TIMING: 40243000 CPU: 14397.4, 0.00930556/step Wall: 14397.4, 0.00930556/step, 25.2206 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40243000 1879.1000 10490.8047 6885.8021 82.9116 -81101.1770 359.2272 0.0000 0.0000 24455.2128 -36948.1186 310.7800 -61403.3314 -36775.9349 311.4514 300.1595 303.3937 349742.9489 -8.8969 -8.4656 PRESSURE: 40243500 284.235 -89.3468 -49.3175 -89.3468 -10.5591 -69.4845 -49.3175 -69.4845 424.446 GPRESSURE: 40243500 273.962 -220.261 95.1395 -196.618 34.6879 -100.378 -158.213 30.4904 410.573 PRESSAVG: 40243500 12.4648 -70.2529 4.85544 -70.2529 -31.7674 140.645 4.85544 140.645 -4.56517 GPRESSAVG: 40243500 14.5789 -69.772 5.47109 -69.215 -31.3483 143.009 6.17683 140.562 -5.20343 TIMING: 40243500 CPU: 14402, 0.00929591/step Wall: 14402, 0.00929591/step, 25.1932 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40243500 1921.4452 10395.7224 6819.7324 97.7167 -81313.9316 504.0001 0.0000 0.0000 24520.9572 -37054.3575 311.6155 -61575.3148 -36867.0607 311.0112 232.7071 239.7408 349445.3505 -7.9559 -7.3243 PRESSURE: 40244000 -212.311 -103.765 -532.095 -103.765 -867.21 -189.998 -532.095 -189.998 109.655 GPRESSURE: 40244000 -247.198 -184.088 -392.476 -17.0392 -721.763 -271.23 -232.805 -79.6771 -4.8404 PRESSAVG: 40244000 78.2509 -7.31488 -7.51229 -7.31488 -84.1833 26.0579 -7.51229 26.0579 -0.73841 GPRESSAVG: 40244000 77.4734 -6.39826 -8.22877 -6.63435 -82.8687 25.218 -8.45327 26.0706 -0.98128 TIMING: 40244000 CPU: 14406.7, 0.0092886/step Wall: 14406.7, 0.0092886/step, 25.1721 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40244000 1870.2188 10532.4685 6854.0500 78.5405 -81172.0202 481.0289 0.0000 0.0000 24266.7977 -37088.9159 308.3856 -61355.7135 -36919.0877 310.0510 -323.2890 -324.6003 350204.1474 -2.2236 -2.1255 LDB: ============= START OF LOAD BALANCING ============== 14410.1 LDB: ============== END OF LOAD BALANCING =============== 14410.1 LDB: =============== DONE WITH MIGRATION ================ 14410.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14410.4 LDB: Largest compute 1184 load 0.045856 is 13.9% of average load 0.330238 LDB: Average compute 0.011241 is 3.4% of average load 0.330238 LDB: TIME 14410.4 LOAD: AVG 0.330238 MAX 0.362416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14410.4 LOAD: AVG 0.330238 MAX 0.362416 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14410.4 LOAD: AVG 0.330238 MAX 0.347795 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14410.5 LDB: =============== DONE WITH MIGRATION ================ 14410.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40244500 556.233 266.511 -152.691 266.511 142.485 174.636 -152.691 174.636 276.948 GPRESSURE: 40244500 592.888 286.133 50.342 254.849 210.315 -19.2885 -56.9687 209.747 259.798 PRESSAVG: 40244500 9.5773 85.9464 -23.7177 85.9464 17.9847 -15.2561 -23.7177 -15.2561 -2.66789 GPRESSAVG: 40244500 11.5905 86.8534 -21.7244 88.0908 17.5738 -14.7037 -23.067 -17.4241 -3.73659 TIMING: 40244500 CPU: 14411.4, 0.00936641/step Wall: 14411.4, 0.00936641/step, 25.3817 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40244500 1912.3008 10390.9168 6904.7295 84.2769 -81523.2775 860.8408 0.0000 0.0000 24443.4891 -36926.7238 310.6310 -61370.2128 -36744.4911 311.0829 325.2217 354.3332 350965.3556 8.2980 8.4759 WRITING COORDINATES TO DCD FILE AT STEP 40245000 WRITING COORDINATES TO RESTART FILE AT STEP 40245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40245000 -170.591 180.117 -219.679 180.117 -211.925 289.91 -219.679 289.91 68.7273 GPRESSURE: 40245000 -316.753 247.588 -292.121 140.763 -148.487 295.639 -132.401 265.685 162.527 PRESSAVG: 40245000 -38.7344 -11.4089 4.90956 -11.4089 -22.3344 58.6334 4.90956 58.6334 15.1797 GPRESSAVG: 40245000 -39.9986 -10.8115 3.58548 -12.4508 -21.9603 58.1886 7.61141 61.0671 16.7416 TIMING: 40245000 CPU: 14416, 0.009358/step Wall: 14416, 0.009358/step, 25.3576 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40245000 1952.4047 10311.8546 6903.8938 88.5621 -81387.8519 467.5225 0.0000 0.0000 24448.0696 -37215.5445 310.6893 -61663.6141 -37035.1036 310.2692 -104.5963 -100.9043 350766.5032 -15.2964 -15.0724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40245000 PRESSURE: 40245500 154.533 50.3951 70.9941 50.3951 122.56 -197.417 70.9941 -197.417 346.74 GPRESSURE: 40245500 250.606 -16.5708 77.6352 -2.00578 113.449 -262.746 81.0176 -307.747 355.354 PRESSAVG: 40245500 -24.2375 -1.35636 -1.72546 -1.35636 31.0557 76.6111 -1.72546 76.6111 13.5888 GPRESSAVG: 40245500 -23.7603 -0.694621 -2.40365 -1.95143 31.3751 77.2916 -2.7472 76.0476 13.4628 TIMING: 40245500 CPU: 14420.7, 0.00929174/step Wall: 14420.7, 0.00929174/step, 25.1768 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40245500 1869.0074 10371.6116 6893.8605 91.7099 -81500.2275 615.4458 0.0000 0.0000 24474.2827 -37184.3095 311.0224 -61658.5923 -37004.3879 310.4811 207.9443 239.8027 349035.1902 6.8023 7.0258 LDB: ============= START OF LOAD BALANCING ============== 14425 LDB: ============== END OF LOAD BALANCING =============== 14425 LDB: =============== DONE WITH MIGRATION ================ 14425 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14425.4 LDB: Largest compute 1184 load 0.041377 is 12.6% of average load 0.329417 LDB: Average compute 0.011257 is 3.4% of average load 0.329417 LDB: TIME 14425.4 LOAD: AVG 0.329417 MAX 0.356856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14425.4 LOAD: AVG 0.329417 MAX 0.356856 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14425.4 LOAD: AVG 0.329417 MAX 0.347188 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14425.4 LDB: =============== DONE WITH MIGRATION ================ 14425.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40246000 112.087 277.099 -208.75 277.099 328 -103.833 -208.75 -103.833 359.423 GPRESSURE: 40246000 283.4 207.379 -186.116 318.505 381.077 -208.737 -68.8563 -118.381 187.72 PRESSAVG: 40246000 26.6362 -12.2113 -28.4436 -12.2113 -0.145762 74.747 -28.4436 74.747 17.159 GPRESSAVG: 40246000 26.6563 -11.1122 -29.2705 -12.8691 -1.183 75.4784 -28.3304 75.9038 15.9971 TIMING: 40246000 CPU: 14425.3, 0.00932552/step Wall: 14425.3, 0.00932552/step, 25.267 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40246000 1892.1302 10524.8828 6883.0221 95.5913 -81441.8539 439.1256 0.0000 0.0000 24526.4474 -37080.6545 311.6853 -61607.1019 -36899.5883 310.5823 266.5034 284.0655 348597.5071 14.5498 13.8235 PRESSURE: 40246500 -121.186 133.75 -297.433 133.75 -761.229 60.4459 -297.433 60.4459 -95.6956 GPRESSURE: 40246500 -274.197 11.6524 -252.82 310.323 -695.583 49.7313 -247.634 -185.781 34.6396 PRESSAVG: 40246500 10.6607 -38.1369 39.2356 -38.1369 -45.2806 21.0067 39.2356 21.0067 17.7464 GPRESSAVG: 40246500 8.61223 -37.9063 39.1498 -37.1353 -44.209 22.3147 37.9797 19.1966 17.8687 TIMING: 40246500 CPU: 14430, 0.0092605/step Wall: 14430, 0.0092605/step, 25.0895 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40246500 1888.2522 10404.8755 6910.3945 87.9148 -81395.7446 310.4871 0.0000 0.0000 24420.8568 -37372.9637 310.3434 -61793.8205 -37190.0885 310.1306 -326.0369 -311.7136 350409.3670 -5.6245 -5.9094 PRESSURE: 40247000 424.264 -154.622 -397.695 -154.622 8.87804 -104.537 -397.695 -104.537 -196.948 GPRESSURE: 40247000 204.875 -347.086 -306.3 -110.076 98.7718 10.1651 -382.716 -247.07 -101.295 PRESSAVG: 40247000 25.7 -8.83318 -12.4215 -8.83318 -25.5924 58.12 -12.4215 58.12 15.095 GPRESSAVG: 40247000 25.9019 -8.23035 -14.7539 -9.01465 -25.8914 58.6946 -12.5515 57.6205 14.8084 TIMING: 40247000 CPU: 14434.6, 0.00928957/step Wall: 14434.6, 0.00928957/step, 25.167 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40247000 1925.6022 10492.2917 6886.4609 75.1072 -81409.7674 718.8511 0.0000 0.0000 24510.2309 -36801.2234 311.4792 -61311.4543 -36624.5737 310.6860 78.7311 67.4507 350622.5364 5.0675 4.9397 LDB: ============= START OF LOAD BALANCING ============== 14439.9 LDB: ============== END OF LOAD BALANCING =============== 14439.9 LDB: =============== DONE WITH MIGRATION ================ 14439.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14440.2 LDB: Largest compute 1184 load 0.040757 is 12.3% of average load 0.330061 LDB: Average compute 0.011262 is 3.4% of average load 0.330061 LDB: TIME 14440.2 LOAD: AVG 0.330061 MAX 0.368105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14440.2 LOAD: AVG 0.330061 MAX 0.368105 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14440.2 LOAD: AVG 0.330061 MAX 0.347576 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14440.2 LDB: =============== DONE WITH MIGRATION ================ 14440.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40247500 -190.916 -28.934 266.518 -28.934 -86.1151 -8.79754 266.518 -8.79754 -248.605 GPRESSURE: 40247500 -345.917 2.52886 151.484 -45.2957 -60.8353 -117.395 112.693 148.891 -71.5572 PRESSAVG: 40247500 45.1379 -12.6778 1.96126 -12.6778 -36.9572 38.6756 1.96126 38.6756 -8.34914 GPRESSAVG: 40247500 46.1893 -15.3809 -0.140009 -11.8625 -36.6227 36.7867 1.99511 40.7685 -7.79719 TIMING: 40247500 CPU: 14439.3, 0.00928332/step Wall: 14439.3, 0.00928332/step, 25.1488 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40247500 1887.2415 10486.5922 6887.3008 74.7113 -81124.2569 442.4509 0.0000 0.0000 24369.6007 -36976.3595 309.6921 -61345.9602 -36800.4883 311.0106 -175.2120 -159.4366 349465.6665 -0.0561 0.5898 PRESSURE: 40248000 -217.754 265.817 194.279 265.817 -89.4311 43.6888 194.279 43.6888 145.624 GPRESSURE: 40248000 -126.24 100.988 318.3 333.646 -145.244 32.9927 118.232 14.5454 175.824 PRESSAVG: 40248000 48.9443 11.2818 -13.9792 11.2818 -2.98832 11.3545 -13.9792 11.3545 -11.2887 GPRESSAVG: 40248000 49.3666 12.0059 -14.4738 12.0772 -1.89195 12.4296 -14.4872 10.736 -11.3885 TIMING: 40248000 CPU: 14443.9, 0.00931092/step Wall: 14443.9, 0.00931092/step, 25.2222 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40248000 1937.1014 10493.8610 6902.9392 84.9439 -81494.3698 492.2912 0.0000 0.0000 24452.8715 -37130.3615 310.7503 -61583.2330 -36952.8167 311.6096 -53.8538 -31.8866 348597.8054 11.5558 12.0287 PRESSURE: 40248500 517.554 214.217 -186.577 214.217 -115.444 -34.8149 -186.577 -34.8149 124.568 GPRESSURE: 40248500 705.674 116.785 -497.994 240.14 -216.582 -127.836 77.468 59.6286 184.946 PRESSAVG: 40248500 25.0117 25.2273 -47.6944 25.2273 -15.1119 29.4478 -47.6944 29.4478 4.65792 GPRESSAVG: 40248500 24.3413 27.5641 -48.5947 24.5768 -17.4106 28.4681 -47.2969 31.1191 5.04576 TIMING: 40248500 CPU: 14448.6, 0.00933183/step Wall: 14448.6, 0.00933183/step, 25.2776 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40248500 1868.8052 10339.9280 6842.6253 115.6060 -81531.8141 597.3997 0.0000 0.0000 24346.5958 -37420.8541 309.3997 -61767.4498 -37234.4800 309.6356 175.5595 224.6790 348887.2219 4.8526 3.9921 LDB: ============= START OF LOAD BALANCING ============== 14454.8 LDB: ============== END OF LOAD BALANCING =============== 14454.8 LDB: =============== DONE WITH MIGRATION ================ 14454.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14455.2 LDB: Largest compute 1140 load 0.041789 is 12.6% of average load 0.330995 LDB: Average compute 0.011303 is 3.4% of average load 0.330995 LDB: TIME 14455.2 LOAD: AVG 0.330995 MAX 0.358862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14455.2 LOAD: AVG 0.330995 MAX 0.358862 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14455.2 LOAD: AVG 0.330995 MAX 0.348952 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14455.2 LDB: =============== DONE WITH MIGRATION ================ 14455.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40249000 -155.281 -263.562 -15.9032 -263.562 -525.83 113.159 -15.9032 113.159 87.3855 GPRESSURE: 40249000 -176.944 -92.9665 8.05327 -258.327 -429.895 27.5341 -26.6062 26.8844 80.2542 PRESSAVG: 40249000 -23.7212 -24.3056 -32.8892 -24.3056 6.362 52.3684 -32.8892 52.3684 10.939 GPRESSAVG: 40249000 -24.3614 -25.6113 -31.9908 -23.0323 9.25405 52.8177 -35.5229 50.2361 10.2684 TIMING: 40249000 CPU: 14453.3, 0.00943973/step Wall: 14453.3, 0.00943973/step, 25.5686 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40249000 1942.4389 10343.5738 6863.3563 83.9950 -81146.2638 382.4655 0.0000 0.0000 24164.3516 -37366.0826 307.0837 -61530.4343 -37189.8793 309.4380 -197.9087 -175.5281 348623.0116 -2.1401 -1.6130 PRESSURE: 40249500 -196.403 -55.6907 7.95424 -55.6907 -77.9869 -139.213 7.95424 -139.213 177.057 GPRESSURE: 40249500 -175.665 106.386 45.3663 -205.021 -110.827 -307.932 -168.299 56.4195 245.444 PRESSAVG: 40249500 25.9731 -56.7953 -35.5294 -56.7953 -40.4822 17.3086 -35.5294 17.3086 18.9825 GPRESSAVG: 40249500 26.2398 -58.9894 -34.9074 -58.2943 -42.1162 17.8754 -36.255 17.9866 17.8496 TIMING: 40249500 CPU: 14457.9, 0.00928143/step Wall: 14457.9, 0.00928143/step, 25.1385 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40249500 1881.3372 10398.2343 6843.4970 93.6346 -81350.8832 442.3118 0.0000 0.0000 24308.3313 -37383.5371 308.9134 -61691.8684 -37197.2005 308.8907 -32.4443 -13.6827 348370.2625 1.4911 0.6578 WRITING COORDINATES TO DCD FILE AT STEP 40250000 WRITING COORDINATES TO RESTART FILE AT STEP 40250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40250000 34.2079 -151.019 77.319 -151.019 78.5701 -115.013 77.319 -115.013 -324.475 GPRESSURE: 40250000 84.8999 -190.877 111.835 -119.724 22.9135 19.2096 1.90548 -211.488 -297.806 PRESSAVG: 40250000 32.2011 -81.4642 28.39 -81.4642 -75.0306 39.857 28.39 39.857 -7.32098 GPRESSAVG: 40250000 31.3932 -81.6271 26.9518 -79.6284 -75.3728 39.6467 27.4492 39.0963 -7.33749 TIMING: 40250000 CPU: 14462.6, 0.00931757/step Wall: 14462.6, 0.00931757/step, 25.2351 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40250000 1856.1504 10393.7354 6884.8586 96.5173 -81425.6470 451.1800 0.0000 0.0000 24328.5467 -37414.6586 309.1703 -61743.2053 -37224.9433 309.0556 -70.5657 -63.3309 347995.6964 -16.7168 -17.1057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40250000 PRESSURE: 40250500 405.58 -13.8039 -18.4351 -13.8039 -252.48 -270.737 -18.4351 -270.737 140.319 GPRESSURE: 40250500 276.402 -136.727 161.348 -29.6795 -2.13944 -308.909 23.2739 -317.517 135.96 PRESSAVG: 40250500 -65.8688 -28.7709 30.9419 -28.7709 85.3505 38.2111 30.9419 38.2111 -20.5043 GPRESSAVG: 40250500 -64.3543 -28.4645 32.0915 -30.3348 84.078 38.9289 30.88 40.4394 -19.9767 TIMING: 40250500 CPU: 14467.2, 0.00927502/step Wall: 14467.2, 0.00927503/step, 25.1186 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40250500 1883.8923 10453.2309 6864.8406 89.8598 -81740.3290 660.3961 0.0000 0.0000 24389.9177 -37398.1916 309.9502 -61788.1093 -37229.6584 308.9922 97.8066 136.7408 349377.2265 -0.3409 -0.0843 LDB: ============= START OF LOAD BALANCING ============== 14469.7 LDB: ============== END OF LOAD BALANCING =============== 14469.7 LDB: =============== DONE WITH MIGRATION ================ 14469.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14470.1 LDB: Largest compute 3083 load 0.043719 is 13.3% of average load 0.329917 LDB: Average compute 0.011283 is 3.4% of average load 0.329917 LDB: TIME 14470.1 LOAD: AVG 0.329917 MAX 0.356626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14470.1 LOAD: AVG 0.329917 MAX 0.356626 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14470.1 LOAD: AVG 0.329917 MAX 0.347235 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14470.1 LDB: =============== DONE WITH MIGRATION ================ 14470.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40251000 -716.199 -77.0634 -17.8566 -77.0634 211.538 -75.7836 -17.8566 -75.7836 -279.792 GPRESSURE: 40251000 -584.875 -12.1999 66.3987 -69.4421 53.9596 -44.2585 -158.9 -206.922 -202.751 PRESSAVG: 40251000 -29.6475 -30.931 42.7375 -30.931 19.7607 23.3847 42.7375 23.3847 1.59904 GPRESSAVG: 40251000 -28.0504 -31.457 44.3788 -30.3859 18.7752 23.5546 42.9132 21.0921 0.352372 TIMING: 40251000 CPU: 14471.9, 0.00928287/step Wall: 14471.9, 0.00928287/step, 25.1385 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40251000 1919.1529 10437.1457 6882.3384 95.6161 -81464.6359 503.4445 0.0000 0.0000 24552.2354 -37074.7029 312.0130 -61626.9383 -36885.5562 309.7302 -261.4844 -244.5556 349179.7891 -2.7626 -2.9743 PRESSURE: 40251500 -486.357 -199.135 -46.8878 -199.135 -315.523 -562.662 -46.8878 -562.662 -412.381 GPRESSURE: 40251500 -424.427 -219.261 24.6806 88.019 -241.784 -663.697 92.8237 -714.348 -485.371 PRESSAVG: 40251500 -29.8021 8.72165 -10.9925 8.72165 24.979 -50.6028 -10.9925 -50.6028 -0.517035 GPRESSAVG: 40251500 -30.5992 7.28989 -12.4956 6.32961 26.176 -49.7798 -10.4351 -50.5895 -1.92296 TIMING: 40251500 CPU: 14476.5, 0.00927044/step Wall: 14476.5, 0.00927045/step, 25.1036 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40251500 1924.2468 10436.2791 6879.0980 90.5589 -81322.8547 517.5988 0.0000 0.0000 24390.7801 -37084.2930 309.9612 -61475.0731 -36907.9781 310.2918 -404.7538 -383.8607 349812.4006 -1.7800 -2.1154 PRESSURE: 40252000 31.2384 181.855 98.5769 181.855 -465.849 241.225 98.5769 241.225 -163.976 GPRESSURE: 40252000 47.2132 293.311 93.2864 92.6514 -398.453 158.41 131.655 170.578 -144.968 PRESSAVG: 40252000 -32.6313 -24.1245 6.42689 -24.1245 14.6281 -1.35362 6.42689 -1.35362 9.42938 GPRESSAVG: 40252000 -31.6742 -23.0685 6.22365 -23.488 13.8983 -2.79033 7.32938 -1.88954 10.3919 TIMING: 40252000 CPU: 14481.2, 0.00934939/step Wall: 14481.2, 0.00934939/step, 25.3161 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40252000 1874.8096 10430.4323 6919.0897 83.3669 -81598.1987 613.4311 0.0000 0.0000 24353.2357 -37323.8335 309.4841 -61677.0692 -37157.3357 309.0603 -199.5289 -165.4026 348994.8493 -2.8579 -2.4613 LDB: ============= START OF LOAD BALANCING ============== 14484.6 LDB: ============== END OF LOAD BALANCING =============== 14484.6 LDB: =============== DONE WITH MIGRATION ================ 14484.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14485 LDB: Largest compute 1184 load 0.041825 is 12.6% of average load 0.331241 LDB: Average compute 0.011275 is 3.4% of average load 0.331241 LDB: TIME 14485 LOAD: AVG 0.331241 MAX 0.359562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14485 LOAD: AVG 0.331241 MAX 0.359562 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14485 LOAD: AVG 0.331241 MAX 0.3489 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14485 LDB: =============== DONE WITH MIGRATION ================ 14485 Info: useSync: 1 useProxySync: 0 PRESSURE: 40252500 -38.9093 -275.93 12.4754 -275.93 171.607 -173.58 12.4754 -173.58 -300.206 GPRESSURE: 40252500 -27.8923 -209.305 40.9354 -350.618 261.923 -58.9374 79.4135 0.320496 -330.626 PRESSAVG: 40252500 -0.0584732 -25.2691 -52.7668 -25.2691 -1.88715 37.6904 -52.7668 37.6904 4.51286 GPRESSAVG: 40252500 -0.704064 -24.3739 -52.0979 -26.8805 -1.08611 37.951 -50.0838 38.1895 4.88611 TIMING: 40252500 CPU: 14485.9, 0.00938283/step Wall: 14485.9, 0.00938283/step, 25.4053 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40252500 1921.5208 10576.9937 6822.1977 98.3953 -81741.4672 780.9452 0.0000 0.0000 24524.8274 -37016.5871 311.6647 -61541.4145 -36835.2379 310.4257 -55.8361 -32.1985 348274.8994 0.8557 1.0320 PRESSURE: 40253000 -377.731 -261.91 88.5142 -261.91 230.469 -42.6358 88.5142 -42.6358 -281.526 GPRESSURE: 40253000 -402.471 -189.235 161.292 -332.631 337.411 -92.5524 4.22446 -184.381 -330.136 PRESSAVG: 40253000 -66.7729 -2.92726 0.322493 -2.92726 81.9633 1.23157 0.322493 1.23157 8.63405 GPRESSAVG: 40253000 -65.684 -4.10787 2.33873 -4.02215 83.3312 2.48645 -1.41768 0.331136 7.41051 TIMING: 40253000 CPU: 14490.6, 0.00934822/step Wall: 14490.6, 0.00934822/step, 25.3103 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40253000 1974.6706 10426.6208 6885.5232 107.2835 -81478.4692 529.0892 0.0000 0.0000 24388.1720 -37167.1100 309.9281 -61555.2820 -36986.2233 310.6240 -142.9293 -131.7318 349361.2039 7.9415 8.3526 PRESSURE: 40253500 365.278 485.026 187.01 485.026 -126.96 -67.5531 187.01 -67.5531 297.21 GPRESSURE: 40253500 340.531 616.431 159.473 476.813 -9.90054 -16.6896 319.688 170.409 333.653 PRESSAVG: 40253500 -82.1495 -40.8802 -1.0746 -40.8802 101.116 0.581163 -1.0746 0.581163 0.431278 GPRESSAVG: 40253500 -83.0206 -41.8185 -1.8736 -40.0989 101.272 0.545691 -1.33277 1.3986 0.554499 TIMING: 40253500 CPU: 14495.2, 0.0092675/step Wall: 14495.2, 0.0092675/step, 25.0905 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40253500 1896.5951 10487.1339 6873.0152 80.1764 -81266.2891 438.4400 0.0000 0.0000 24425.7034 -37065.2251 310.4050 -61490.9284 -36881.6248 310.3864 178.5093 221.4278 347369.9896 6.4661 6.2687 LDB: ============= START OF LOAD BALANCING ============== 14499.5 LDB: ============== END OF LOAD BALANCING =============== 14499.5 LDB: =============== DONE WITH MIGRATION ================ 14499.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14499.9 LDB: Largest compute 454 load 0.042933 is 13.0% of average load 0.330916 LDB: Average compute 0.011319 is 3.4% of average load 0.330916 LDB: TIME 14499.9 LOAD: AVG 0.330916 MAX 0.368116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14499.9 LOAD: AVG 0.330916 MAX 0.368116 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14499.9 LOAD: AVG 0.330916 MAX 0.348729 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14499.9 LDB: =============== DONE WITH MIGRATION ================ 14499.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40254000 -96.2054 248.24 -200.394 248.24 -76.7048 372.701 -200.394 372.701 -334.037 GPRESSURE: 40254000 -112.094 149.25 -181.442 245.414 38.0315 290.741 -135.498 320.889 -376.511 PRESSAVG: 40254000 -3.96975 -10.7195 6.213 -10.7195 -38.681 47.1039 6.213 47.1039 1.13493 GPRESSAVG: 40254000 -4.75054 -10.9673 6.34276 -8.44613 -39.082 45.5998 5.95275 47.4704 0.928756 TIMING: 40254000 CPU: 14499.9, 0.00934393/step Wall: 14499.9, 0.00934393/step, 25.2961 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40254000 1930.7763 10500.0756 6862.8963 95.2663 -81748.2166 678.8099 0.0000 0.0000 24459.4182 -37220.9741 310.8335 -61680.3923 -37049.0366 310.5282 -168.9824 -150.1911 348982.0413 -13.8386 -14.3013 PRESSURE: 40254500 73.6132 399.411 -188.479 399.411 -218.426 -203.551 -188.479 -203.551 -360.771 GPRESSURE: 40254500 96.1285 297.882 -283.513 237.777 -162.51 -328.626 -212.051 89.1247 -382.69 PRESSAVG: 40254500 24.6472 78.5144 63.8293 78.5144 24.8901 -6.7759 63.8293 -6.7759 -9.62813 GPRESSAVG: 40254500 25.2769 77.3296 64.4381 77.4294 25.0528 -7.03698 65.8782 -4.80838 -9.08087 TIMING: 40254500 CPU: 14504.5, 0.00929132/step Wall: 14504.5, 0.00929132/step, 25.1524 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40254500 1900.1071 10485.1691 6926.4818 94.6146 -81579.5790 569.1508 0.0000 0.0000 24227.8336 -37376.2221 307.8905 -61604.0557 -37198.7887 309.5344 -168.5277 -149.6902 349422.7085 13.3031 13.7496 WRITING COORDINATES TO DCD FILE AT STEP 40255000 WRITING COORDINATES TO RESTART FILE AT STEP 40255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40255000 155.15 -73.2954 -178.386 -73.2954 657.226 225.521 -178.386 225.521 151.066 GPRESSURE: 40255000 241.599 -200.366 -264.015 110.228 662.143 109.889 -10.8714 319.69 194.585 PRESSAVG: 40255000 22.7544 -26.684 44.3982 -26.684 21.5645 32.6857 44.3982 32.6857 15.4766 GPRESSAVG: 40255000 22.5528 -27.2853 45.9143 -25.9603 24.1062 33.3336 43.8187 31.5315 16.5594 TIMING: 40255000 CPU: 14509.3, 0.00963836/step Wall: 14509.3, 0.00963836/step, 26.0905 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40255000 1919.4368 10578.9852 6901.1724 77.5454 -81845.9848 827.2516 0.0000 0.0000 24329.9178 -37211.6756 309.1878 -61541.5934 -37044.8544 309.1765 321.1471 366.1090 348888.8049 19.9318 21.0728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40255000 LDB: ============= START OF LOAD BALANCING ============== 14514.6 LDB: ============== END OF LOAD BALANCING =============== 14514.6 LDB: =============== DONE WITH MIGRATION ================ 14514.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14515 LDB: Largest compute 1536 load 0.040398 is 12.2% of average load 0.331084 LDB: Average compute 0.011297 is 3.4% of average load 0.331084 LDB: TIME 14515 LOAD: AVG 0.331084 MAX 0.366487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14515 LOAD: AVG 0.331084 MAX 0.366487 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14515 LOAD: AVG 0.331084 MAX 0.348701 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14515 LDB: =============== DONE WITH MIGRATION ================ 14515 Info: useSync: 1 useProxySync: 0 PRESSURE: 40255500 298.255 -161.655 -23.5729 -161.655 -567.322 49.8812 -23.5729 49.8812 -454.7 GPRESSURE: 40255500 256.745 -201.967 207.85 -30.324 -611.749 15.3463 -12.2186 126.358 -359.476 PRESSAVG: 40255500 -45.2158 15.9345 -7.2438 15.9345 78.4284 -7.12797 -7.2438 -7.12797 16.792 GPRESSAVG: 40255500 -44.1236 17.8132 -8.74402 15.5389 77.045 -9.14983 -9.41387 -6.62131 16.7205 TIMING: 40255500 CPU: 14514, 0.00934266/step Wall: 14514, 0.00934266/step, 25.2888 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40255500 1898.3384 10440.4891 6917.8079 89.4919 -81248.1346 470.2906 0.0000 0.0000 24493.9484 -36937.7684 311.2723 -61431.7168 -36766.7342 311.2825 -241.2559 -238.1597 349681.1754 16.6682 16.5473 PRESSURE: 40256000 176.502 -336.544 -132.94 -336.544 606.749 -26.8069 -132.94 -26.8069 855.932 GPRESSURE: 40256000 176.584 -303.922 -66.6959 -225.354 660.161 -120.664 -40.3912 40.8986 803.307 PRESSAVG: 40256000 4.2417 -22.4495 -76.9214 -22.4495 19.0909 -6.78301 -76.9214 -6.78301 -0.821091 GPRESSAVG: 40256000 3.387 -19.8656 -77.7467 -23.0325 19.7069 -6.12447 -76.3853 -4.94918 -2.24876 TIMING: 40256000 CPU: 14518.6, 0.00926679/step Wall: 14518.6, 0.00926679/step, 25.0821 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40256000 1886.8078 10458.9655 6885.9418 90.2933 -81454.5538 858.4172 0.0000 0.0000 24492.2348 -36781.8934 311.2505 -61274.1282 -36608.7424 310.9646 546.3945 546.6840 350080.1044 7.5038 6.9484 PRESSURE: 40256500 44.8132 -24.2822 -224.737 -24.2822 -460.181 -46.5643 -224.737 -46.5643 -115.621 GPRESSURE: 40256500 140.633 -162.818 -150.521 -114.338 -516.04 135.088 -100.885 -127.64 -71.9195 PRESSAVG: 40256500 6.46107 -18.0407 2.95026 -18.0407 -21.8768 18.688 2.95026 18.688 -24.7091 GPRESSAVG: 40256500 4.79498 -19.0913 0.883985 -17.9933 -23.272 17.9399 2.27852 18.4917 -24.3222 TIMING: 40256500 CPU: 14523.3, 0.00925916/step Wall: 14523.3, 0.00925916/step, 25.0602 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40256500 1898.3939 10476.3915 6820.8192 93.3095 -81131.9182 477.6642 0.0000 0.0000 24744.7557 -36620.5841 314.4596 -61365.3398 -36444.6841 312.5037 -176.9965 -149.1088 349505.8082 -13.3749 -14.2664 LDB: ============= START OF LOAD BALANCING ============== 14529.4 LDB: ============== END OF LOAD BALANCING =============== 14529.4 LDB: =============== DONE WITH MIGRATION ================ 14529.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14529.8 LDB: Largest compute 3083 load 0.041891 is 12.7% of average load 0.328943 LDB: Average compute 0.011243 is 3.4% of average load 0.328943 LDB: TIME 14529.8 LOAD: AVG 0.328943 MAX 0.351519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14529.8 LOAD: AVG 0.328943 MAX 0.351519 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14529.8 LOAD: AVG 0.328943 MAX 0.346097 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14529.8 LDB: =============== DONE WITH MIGRATION ================ 14529.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40257000 648.677 66.7843 -75.3809 66.7843 -98.6325 251.807 -75.3809 251.807 -349.41 GPRESSURE: 40257000 623.683 82.344 8.11981 50.4373 -21.9211 208.468 8.93935 194.636 -373.298 PRESSAVG: 40257000 0.913007 0.333456 -22.9165 0.333456 -39.2981 39.9382 -22.9165 39.9382 7.6071 GPRESSAVG: 40257000 0.810909 0.781655 -22.5549 0.823531 -40.2694 38.5572 -26.1664 39.7206 8.29823 TIMING: 40257000 CPU: 14527.9, 0.00929521/step Wall: 14527.9, 0.00929521/step, 25.1564 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40257000 1889.6007 10527.4867 6866.6264 91.1269 -81074.7441 449.6367 0.0000 0.0000 24330.6591 -36919.6075 309.1972 -61250.2666 -36743.4877 311.2589 66.8781 76.1544 350107.2357 -10.2593 -10.3868 PRESSURE: 40257500 -40.6359 304.11 140.795 304.11 426.714 199.491 140.795 199.491 324.294 GPRESSURE: 40257500 67.8267 79.8371 173.324 166.259 423.641 147.646 202.31 147.454 235.528 PRESSAVG: 40257500 31.7543 54.5623 0.134269 54.5623 -16.284 -26.9712 0.134269 -26.9712 16.035 GPRESSAVG: 40257500 32.5991 53.1334 -0.616269 52.6116 -16.7006 -26.3857 0.158615 -28.7385 14.0645 TIMING: 40257500 CPU: 14532.6, 0.00931771/step Wall: 14532.6, 0.00931771/step, 25.2161 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40257500 1870.9917 10534.0037 6961.8173 89.0991 -81403.0532 615.3529 0.0000 0.0000 24489.7953 -36841.9931 311.2195 -61331.7885 -36664.8342 310.6592 236.7906 242.3317 350870.8024 10.5018 9.9877 PRESSURE: 40258000 226.653 -287.348 -39.6358 -287.348 351.958 15.3599 -39.6358 15.3599 585.735 GPRESSURE: 40258000 385.739 -438.427 -24.9109 -69.2643 351.253 108.558 140.251 85.6406 501.235 PRESSAVG: 40258000 -14.1495 47.9861 22.0863 47.9861 4.18598 43.5129 22.0863 43.5129 -24.9049 GPRESSAVG: 40258000 -14.0722 46.3474 22.9772 48.255 4.12564 42.9043 20.148 41.458 -24.8934 TIMING: 40258000 CPU: 14537.2, 0.00927675/step Wall: 14537.2, 0.00927675/step, 25.1039 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40258000 1881.4530 10451.9637 6891.2254 95.2448 -81375.9971 684.8534 0.0000 0.0000 24521.3175 -36849.9393 311.6201 -61371.2568 -36674.0403 310.9871 388.1151 412.7421 350570.8927 -11.6228 -11.6133 PRESSURE: 40258500 -58.1042 28.8545 12.216 28.8545 540.919 137.084 12.216 137.084 47.6922 GPRESSURE: 40258500 14.4626 51.0056 114.205 -52.1971 447.697 198.039 -55.2114 127.876 118.653 PRESSAVG: 40258500 2.16472 4.70312 -61.7606 4.70312 -14.2413 1.52656 -61.7606 1.52656 45.5284 GPRESSAVG: 40258500 1.81369 6.53109 -61.8151 5.22021 -15.0541 2.58004 -61.7957 2.65992 45.7314 TIMING: 40258500 CPU: 14541.8, 0.00928764/step Wall: 14541.8, 0.00928764/step, 25.1321 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40258500 1942.5931 10355.3116 6816.1453 105.4958 -81356.7208 729.2592 0.0000 0.0000 24392.8183 -37015.0974 309.9871 -61407.9158 -36827.5892 310.6565 176.8357 193.6042 350817.8664 11.1506 10.8303 LDB: ============= START OF LOAD BALANCING ============== 14544.3 LDB: ============== END OF LOAD BALANCING =============== 14544.3 LDB: =============== DONE WITH MIGRATION ================ 14544.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14544.7 LDB: Largest compute 3369 load 0.043431 is 13.2% of average load 0.328711 LDB: Average compute 0.011233 is 3.4% of average load 0.328711 LDB: TIME 14544.7 LOAD: AVG 0.328711 MAX 0.358001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14544.7 LOAD: AVG 0.328711 MAX 0.358001 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14544.7 LOAD: AVG 0.328711 MAX 0.346591 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14544.7 LDB: =============== DONE WITH MIGRATION ================ 14544.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40259000 32.6062 198.665 -180.443 198.665 483.208 -56.3002 -180.443 -56.3002 66.6953 GPRESSURE: 40259000 2.90588 -76.7558 -168.845 124.938 537.996 21.2371 -72.3372 -217.81 111.367 PRESSAVG: 40259000 -16.2241 -10.7726 -15.4441 -10.7726 3.609 7.37588 -15.4441 7.37588 8.40012 GPRESSAVG: 40259000 -12.9958 -9.9419 -17.8402 -10.9862 3.04721 7.96244 -15.0775 10.1781 8.4568 TIMING: 40259000 CPU: 14546.5, 0.00927625/step Wall: 14546.5, 0.00927625/step, 25.1 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40259000 1930.7939 10546.1970 6909.0780 90.3639 -81165.4203 537.4384 0.0000 0.0000 24437.9341 -36713.6150 310.5604 -61151.5491 -36546.7173 310.6007 194.1698 217.4230 350537.5636 -1.4050 -0.4973 PRESSURE: 40259500 -14.1862 -517.096 370.966 -517.096 -196.748 -132.547 370.966 -132.547 175.028 GPRESSURE: 40259500 145.787 -571.359 314.372 -301.443 -182.347 -205.794 308.178 -86.0458 111.595 PRESSAVG: 40259500 -14.6562 -8.33021 -33.993 -8.33021 39.2647 9.13241 -33.993 9.13241 -33.1038 GPRESSAVG: 40259500 -15.866 -7.9074 -30.9861 -8.82969 39.6918 8.46626 -34.1889 6.26 -32.8678 TIMING: 40259500 CPU: 14551.1, 0.00928134/step Wall: 14551.1, 0.00928134/step, 25.1125 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40259500 1906.3944 10480.1145 6872.5361 96.4940 -81434.6746 638.5079 0.0000 0.0000 24654.9338 -36785.6939 313.3181 -61440.6277 -36600.4405 311.5221 -11.9686 25.0117 349555.3626 -2.8318 -3.0140 WRITING COORDINATES TO DCD FILE AT STEP 40260000 WRITING COORDINATES TO RESTART FILE AT STEP 40260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40260000 -419.835 -155.404 314.262 -155.404 -210.883 315.659 314.262 315.659 93.24 GPRESSURE: 40260000 -491.297 -70.5501 264.265 -140.761 -34.18 222.089 277.49 213.758 -11.2857 PRESSAVG: 40260000 27.2894 -37.682 -26.6187 -37.682 -23.3352 21.8645 -26.6187 21.8645 48.9199 GPRESSAVG: 40260000 26.2948 -37.6423 -26.5947 -35.7546 -23.0427 20.2611 -27.9264 24.9535 48.1184 TIMING: 40260000 CPU: 14555.8, 0.00937403/step Wall: 14555.8, 0.00937403/step, 25.3619 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40260000 1913.3832 10554.6701 6853.0665 80.2827 -81744.6979 656.5816 0.0000 0.0000 24557.1205 -37129.5932 312.0751 -61686.7137 -36955.1889 310.4897 -179.1591 -178.9210 349065.9664 17.6247 17.1235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40260000 LDB: ============= START OF LOAD BALANCING ============== 14559.2 LDB: ============== END OF LOAD BALANCING =============== 14559.2 LDB: =============== DONE WITH MIGRATION ================ 14559.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14559.6 LDB: Largest compute 1620 load 0.041877 is 12.7% of average load 0.330566 LDB: Average compute 0.011294 is 3.4% of average load 0.330566 LDB: TIME 14559.6 LOAD: AVG 0.330566 MAX 0.366804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14559.6 LOAD: AVG 0.330566 MAX 0.366804 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14559.6 LOAD: AVG 0.330566 MAX 0.346814 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14559.6 LDB: =============== DONE WITH MIGRATION ================ 14559.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40260500 384.412 112.727 126.698 112.727 18.7867 -215.148 126.698 -215.148 -30.3855 GPRESSURE: 40260500 505.8 139 -1.43768 219.449 46.4029 -138.692 179.272 -80.6433 -189.529 PRESSAVG: 40260500 8.2656 7.71768 0.127667 7.71768 -1.99802 22.7104 0.127667 22.7104 -5.46556 GPRESSAVG: 40260500 10.931 7.58021 0.0260298 7.02139 -3.68368 23.3576 0.595902 20.8309 -4.16494 TIMING: 40260500 CPU: 14560.5, 0.00932928/step Wall: 14560.5, 0.00932928/step, 25.2396 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40260500 1901.0968 10470.2399 6840.0973 83.1762 -81631.1418 709.2806 0.0000 0.0000 24335.6420 -37291.6090 309.2605 -61627.2510 -37100.6452 309.8118 124.2710 120.8915 350733.9964 0.2673 1.0275 PRESSURE: 40261000 596.242 129.826 115.01 129.826 253.411 -122.255 115.01 -122.255 -199.9 GPRESSURE: 40261000 518.745 110.563 250.276 70.1036 251.988 -171.135 134.083 -190.971 -106.238 PRESSAVG: 40261000 17.2366 15.5999 38.1944 15.5999 -27.1363 -20.5223 38.1944 -20.5223 18.3979 GPRESSAVG: 40261000 16.9786 15.8383 36.887 17.296 -27.086 -20.2052 38.5766 -21.1473 16.3301 TIMING: 40261000 CPU: 14565.1, 0.00924801/step Wall: 14565.1, 0.00924801/step, 25.0184 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40261000 1862.1837 10537.1131 6798.5989 79.1183 -81386.0369 665.7085 0.0000 0.0000 24466.6100 -36976.7045 310.9249 -61443.3145 -36803.4254 310.3499 216.5842 221.4982 351064.8203 2.8327 2.0742 PRESSURE: 40261500 362.621 -93.2184 2.1716 -93.2184 275.504 -177.184 2.1716 -177.184 563.691 GPRESSURE: 40261500 321.734 -94.0185 39.7715 -76.6944 332.505 -141.391 -170.849 -331.602 556.166 PRESSAVG: 40261500 26.8083 40.3793 28.8529 40.3793 -70.703 -72.453 28.8529 -72.453 -1.28184 GPRESSAVG: 40261500 26.5964 41.6529 31.0276 39.9584 -70.4291 -72.2856 29.1744 -71.9193 -1.90011 TIMING: 40261500 CPU: 14569.7, 0.00928877/step Wall: 14569.7, 0.00928877/step, 25.1274 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40261500 1872.5668 10607.0076 6877.1846 89.5205 -81450.9598 794.7964 0.0000 0.0000 24381.1711 -36828.7127 309.8391 -61209.8839 -36652.1427 311.0720 400.6053 403.4682 351340.7143 -15.0589 -15.2443 LDB: ============= START OF LOAD BALANCING ============== 14574.1 LDB: ============== END OF LOAD BALANCING =============== 14574.1 LDB: =============== DONE WITH MIGRATION ================ 14574.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14574.5 LDB: Largest compute 1184 load 0.046030 is 14.0% of average load 0.328354 LDB: Average compute 0.011243 is 3.4% of average load 0.328354 LDB: TIME 14574.5 LOAD: AVG 0.328354 MAX 0.361379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14574.5 LOAD: AVG 0.328354 MAX 0.361379 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14574.5 LOAD: AVG 0.328354 MAX 0.345806 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14574.5 LDB: =============== DONE WITH MIGRATION ================ 14574.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40262000 5.40093 -385.657 -250.4 -385.657 -244.068 -176.204 -250.4 -176.204 -7.14399 GPRESSURE: 40262000 21.2456 -303.834 -259.08 -241.487 -150.186 -81.8121 -186.789 -63.4374 7.54917 PRESSAVG: 40262000 25.7619 -16.6612 30.3697 -16.6612 -20.8174 -60.7497 30.3697 -60.7497 -14.2403 GPRESSAVG: 40262000 25.5154 -15.709 28.2835 -16.02 -21.878 -60.5915 31.5351 -60.6453 -12.272 TIMING: 40262000 CPU: 14574.4, 0.00935221/step Wall: 14574.4, 0.00935221/step, 25.2977 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40262000 1913.4416 10450.2391 6883.7528 88.5455 -81261.1966 710.5161 0.0000 0.0000 24471.6643 -36743.0372 310.9891 -61214.7015 -36568.7829 311.1356 -81.9371 -40.4638 351600.9920 -3.0986 -2.8782 PRESSURE: 40262500 378.328 108.795 -50.7017 108.795 283.96 421.123 -50.7017 421.123 107.136 GPRESSURE: 40262500 350.552 119.001 -116.845 80.8121 288.422 501.522 120.738 373.756 107.409 PRESSAVG: 40262500 -29.9889 -18.0449 14.4081 -18.0449 20.34 7.29872 14.4081 7.29872 18.8266 GPRESSAVG: 40262500 -27.7915 -15.6143 15.0533 -19.4089 19.7809 6.31255 14.1712 7.35296 17.0171 TIMING: 40262500 CPU: 14579, 0.00924183/step Wall: 14579, 0.00924183/step, 24.9979 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40262500 1903.1770 10566.8837 6849.3669 117.3687 -81420.6287 687.9367 0.0000 0.0000 24326.6294 -36969.2665 309.1460 -61295.8959 -36799.8754 310.8300 256.4750 248.7945 350580.7634 3.0592 3.0022 PRESSURE: 40263000 522.207 -85.4957 120.433 -85.4957 -133.33 -204.438 120.433 -204.438 190.105 GPRESSURE: 40263000 499.341 -77.2163 162.327 89.8429 28.8364 -182.449 256.79 -220.444 176.295 PRESSAVG: 40263000 32.7156 29.6279 71.2106 29.6279 -30.5372 -5.10648 71.2106 -5.10648 -12.3735 GPRESSAVG: 40263000 31.9573 29.435 71.0707 29.3652 -31.7535 -6.12141 69.0647 -4.38297 -12.5281 TIMING: 40263000 CPU: 14583.7, 0.00926364/step Wall: 14583.7, 0.00926364/step, 25.0556 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40263000 1917.4991 10380.2974 6839.1250 106.1723 -81669.0557 837.9298 0.0000 0.0000 24319.3770 -37268.6552 309.0538 -61588.0322 -37089.1764 310.3871 192.9940 234.8242 349662.9002 -3.3984 -4.1081 LDB: ============= START OF LOAD BALANCING ============== 14588.9 LDB: ============== END OF LOAD BALANCING =============== 14588.9 LDB: =============== DONE WITH MIGRATION ================ 14588.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14589.3 LDB: Largest compute 1536 load 0.041519 is 12.7% of average load 0.327948 LDB: Average compute 0.011228 is 3.4% of average load 0.327948 LDB: TIME 14589.3 LOAD: AVG 0.327948 MAX 0.354773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14589.3 LOAD: AVG 0.327948 MAX 0.354773 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14589.3 LOAD: AVG 0.327948 MAX 0.345132 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14589.3 LDB: =============== DONE WITH MIGRATION ================ 14589.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40263500 -104.114 -144.642 54.0048 -144.642 113.837 477.743 54.0048 477.743 260.797 GPRESSURE: 40263500 -130.448 -127.927 163.037 -95.9514 79.7234 508.725 79.2794 388.677 332.196 PRESSAVG: 40263500 57.0657 -26.2013 -6.93766 -26.2013 -18.8896 24.9807 -6.93766 24.9807 -3.59613 GPRESSAVG: 40263500 56.7499 -25.7437 -8.363 -25.2167 -19.2988 24.7051 -5.4642 26.3694 -4.82752 TIMING: 40263500 CPU: 14588.3, 0.00927172/step Wall: 14588.3, 0.00927172/step, 25.0761 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40263500 1900.7658 10489.4667 6853.1828 103.9742 -81500.6786 767.9815 0.0000 0.0000 24404.0143 -36981.2933 310.1294 -61385.3076 -36817.8596 309.9654 90.1733 93.8238 351416.4843 11.5266 10.8745 PRESSURE: 40264000 80.8723 155.399 -132.937 155.399 406.57 -115.153 -132.937 -115.153 -251.116 GPRESSURE: 40264000 46.2638 162.588 61.1973 30.713 516.61 -290.935 -150.005 -82.8975 -314.982 PRESSAVG: 40264000 5.66297 -62.3285 17.047 -62.3285 -30.2575 73.0642 17.047 73.0642 -8.20767 GPRESSAVG: 40264000 8.11297 -60.2761 18.0205 -62.4545 -31.5793 74.7014 16.6707 70.5857 -6.44929 TIMING: 40264000 CPU: 14592.9, 0.00926096/step Wall: 14592.9, 0.00926096/step, 25.0458 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40264000 1912.3689 10447.9013 6767.9401 87.4780 -81266.2417 451.0897 0.0000 0.0000 24531.4956 -37067.9681 311.7494 -61599.4637 -36892.0093 311.1846 78.7752 82.6304 350689.2706 -10.9341 -9.9719 PRESSURE: 40264500 301.528 -393.996 -417.539 -393.996 115.717 -116.956 -417.539 -116.956 100.164 GPRESSURE: 40264500 270.446 -251.467 -246.711 -342.493 65.5477 -48.2019 -401.029 13.6951 156.646 PRESSAVG: 40264500 41.4505 -13.8925 6.41244 -13.8925 -10.1495 -29.672 6.41244 -29.672 -22.6524 GPRESSAVG: 40264500 41.1914 -14.1673 4.07676 -14.0372 -10.4094 -30.6803 7.06914 -28.4581 -23.0993 TIMING: 40264500 CPU: 14597.6, 0.00927559/step Wall: 14597.6, 0.00927559/step, 25.084 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40264500 1877.2389 10371.5762 6891.9671 85.2016 -81373.3246 638.0594 0.0000 0.0000 24296.5214 -37212.7600 308.7634 -61509.2814 -37038.9345 309.7578 172.4697 164.2134 351421.2167 2.8829 2.5609 LDB: ============= START OF LOAD BALANCING ============== 14603.8 LDB: ============== END OF LOAD BALANCING =============== 14603.8 LDB: =============== DONE WITH MIGRATION ================ 14603.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14604.2 LDB: Largest compute 832 load 0.040530 is 12.3% of average load 0.330016 LDB: Average compute 0.011272 is 3.4% of average load 0.330016 LDB: TIME 14604.2 LOAD: AVG 0.330016 MAX 0.360074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14604.2 LOAD: AVG 0.330016 MAX 0.360074 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14604.2 LOAD: AVG 0.330016 MAX 0.347965 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14604.2 LDB: =============== DONE WITH MIGRATION ================ 14604.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40265000 WRITING COORDINATES TO RESTART FILE AT STEP 40265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40265000 -45.3045 44.5389 131.843 44.5389 -237.539 -61.558 131.843 -61.558 -335.53 GPRESSURE: 40265000 -154.41 102.511 101.558 69.7696 -117.622 -113.237 191.547 -9.86184 -273.095 PRESSAVG: 40265000 18.7829 18.1702 12.0327 18.1702 -28.9918 -2.47975 12.0327 -2.47975 -14.0718 GPRESSAVG: 40265000 18.2607 17.5182 10.8391 19.0092 -30.2637 -2.62733 10.76 -2.02714 -15.9088 TIMING: 40265000 CPU: 14602.3, 0.00939905/step Wall: 14602.3, 0.00939905/step, 25.4166 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40265000 1895.0539 10546.1951 6884.6270 107.8019 -81430.5526 707.8468 0.0000 0.0000 24484.0840 -36804.9439 311.1469 -61289.0279 -36622.6840 310.9418 -206.1246 -181.7089 350053.8566 -8.0936 -9.3039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40265000 PRESSURE: 40265500 -533.125 142.614 269.049 142.614 -308.144 261.843 269.049 261.843 166.884 GPRESSURE: 40265500 -317.923 106.158 268.499 276.511 -301.723 413.249 195.726 137.76 34.3806 PRESSAVG: 40265500 -16.3767 26.3242 4.82526 26.3242 7.84752 -10.6971 4.82526 -10.6971 -11.4764 GPRESSAVG: 40265500 -17.0741 27.6277 6.06577 25.5052 8.16776 -10.4133 4.65075 -10.8325 -12.3193 TIMING: 40265500 CPU: 14606.9, 0.00924541/step Wall: 14606.9, 0.00924542/step, 24.9999 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40265500 1933.7190 10473.9573 6890.9016 92.3814 -81196.9121 410.8047 0.0000 0.0000 24178.8932 -37216.2549 307.2685 -61395.1481 -37039.7256 310.2430 -224.7951 -195.0883 350211.8398 -6.6685 -7.0752 PRESSURE: 40266000 27.5955 -99.3555 78.4126 -99.3555 -644.659 -250.186 78.4126 -250.186 -42.3859 GPRESSURE: 40266000 6.20425 -62.9419 30.9146 -282.696 -500.652 -122.217 -48.4017 -434.277 -79.6582 PRESSAVG: 40266000 43.2897 3.44103 -14.9848 3.44103 13.0705 2.09781 -14.9848 2.09781 25.9549 GPRESSAVG: 40266000 42.7913 3.8476 -14.1406 2.94926 14.09 2.14774 -16.269 3.02596 26.1192 TIMING: 40266000 CPU: 14611.5, 0.00924374/step Wall: 14611.5, 0.00924374/step, 24.994 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40266000 1937.3078 10500.5434 6850.9184 81.3761 -81362.3345 468.9368 0.0000 0.0000 24696.3157 -36826.9363 313.8440 -61523.2520 -36642.7938 311.2039 -219.8165 -191.3685 350014.4743 27.4384 27.6668 PRESSURE: 40266500 -79.9825 168.466 -8.95336 168.466 190.848 144.057 -8.95336 144.057 650.021 GPRESSURE: 40266500 -256.721 174.714 -137.565 236.307 293.695 64.9342 119.594 209.048 769.993 PRESSAVG: 40266500 -0.628283 -14.4137 42.2896 -14.4137 -20.8881 10.7545 42.2896 10.7545 -26.272 GPRESSAVG: 40266500 -3.27479 -15.6552 41.8644 -12.7402 -20.2759 11.8433 44.754 7.9809 -25.4589 TIMING: 40266500 CPU: 14616.2, 0.00925468/step Wall: 14616.2, 0.00925468/step, 25.0223 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40266500 1942.8294 10451.6565 6881.4889 92.7740 -81414.5576 572.9819 0.0000 0.0000 24587.7329 -36885.0938 312.4641 -61472.8268 -36710.7413 311.2093 253.6287 268.9889 351456.4098 -15.9294 -16.3365 LDB: ============= START OF LOAD BALANCING ============== 14618.6 LDB: ============== END OF LOAD BALANCING =============== 14618.6 LDB: =============== DONE WITH MIGRATION ================ 14618.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14619 LDB: Largest compute 3084 load 0.041280 is 12.5% of average load 0.329966 LDB: Average compute 0.011240 is 3.4% of average load 0.329966 LDB: TIME 14619 LOAD: AVG 0.329966 MAX 0.366233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14619 LOAD: AVG 0.329966 MAX 0.366233 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14619 LOAD: AVG 0.329966 MAX 0.347903 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14619 LDB: =============== DONE WITH MIGRATION ================ 14619 Info: useSync: 1 useProxySync: 0 PRESSURE: 40267000 85.9622 -106.674 20.3982 -106.674 198.946 163.181 20.3982 163.181 397.135 GPRESSURE: 40267000 126.323 -100.527 40.0516 -63.736 187.188 53.3771 90.71 40.2357 380.366 PRESSAVG: 40267000 18.5819 -15.2432 -56.0547 -15.2432 -53.942 25.6139 -56.0547 25.6139 28.2924 GPRESSAVG: 40267000 19.6162 -16.1754 -56.7432 -14.6075 -55.7348 25.9493 -56.7093 24.829 27.1656 TIMING: 40267000 CPU: 14620.8, 0.0092716/step Wall: 14620.8, 0.0092716/step, 25.0668 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40267000 1894.8426 10444.1774 6902.8212 94.9335 -81370.1447 625.2279 0.0000 0.0000 24316.0441 -37092.0979 309.0115 -61408.1420 -36926.7915 310.9955 227.3475 231.2923 352029.0816 -2.3559 -2.9843 PRESSURE: 40267500 -154.345 54.8721 -177.04 54.8721 -67.2875 113.693 -177.04 113.693 -473.543 GPRESSURE: 40267500 -161.986 52.8332 -256.716 -35.3466 -8.00728 235.27 -340.065 114.722 -515.604 PRESSAVG: 40267500 23.6136 -22.4919 -17.8367 -22.4919 -12.1387 -26.6142 -17.8367 -26.6142 20.2902 GPRESSAVG: 40267500 20.4336 -22.3319 -18.5275 -23.3179 -12.1809 -26.238 -18.4755 -26.3583 20.9878 TIMING: 40267500 CPU: 14625.4, 0.00922042/step Wall: 14625.4, 0.00922042/step, 24.9271 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40267500 1904.0142 10446.0605 6864.9615 93.1469 -81082.2040 626.7874 0.0000 0.0000 24333.9132 -36813.3203 309.2385 -61147.2335 -36637.1812 310.6839 -231.7253 -228.5322 350656.1777 10.5883 9.7468 PRESSURE: 40268000 84.2249 191.51 123.734 191.51 -391.384 280.564 123.734 280.564 -645.453 GPRESSURE: 40268000 169.115 314.74 123.6 116.224 -471.435 255.018 218.241 43.5221 -565.053 PRESSAVG: 40268000 12.8693 -42.2904 -46.002 -42.2904 -46.7951 52.487 -46.002 52.487 27.747 GPRESSAVG: 40268000 14.7725 -42.0935 -46.1491 -42.5932 -48.1385 51.6828 -45.6988 51.6376 28.0184 TIMING: 40268000 CPU: 14630, 0.00926113/step Wall: 14630, 0.00926114/step, 25.0359 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40268000 1883.1289 10574.8944 6899.7836 81.4544 -81352.4848 572.7371 0.0000 0.0000 24551.0729 -36789.4135 311.9982 -61340.4864 -36614.3837 311.9799 -317.5374 -289.1244 351861.6386 -2.0596 -1.7825 LDB: ============= START OF LOAD BALANCING ============== 14633.4 LDB: ============== END OF LOAD BALANCING =============== 14633.4 LDB: =============== DONE WITH MIGRATION ================ 14633.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14633.8 LDB: Largest compute 1316 load 0.043594 is 13.2% of average load 0.329354 LDB: Average compute 0.011236 is 3.4% of average load 0.329354 LDB: TIME 14633.8 LOAD: AVG 0.329354 MAX 0.354009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14633.8 LOAD: AVG 0.329354 MAX 0.354009 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14633.8 LOAD: AVG 0.329354 MAX 0.346312 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14633.8 LDB: =============== DONE WITH MIGRATION ================ 14633.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40268500 -196.633 280.891 3.75387 280.891 48.1642 -96.753 3.75387 -96.753 144.631 GPRESSURE: 40268500 -98.3091 255.088 27.0435 523.092 51.3266 -19.3586 -27.4735 -226.061 112.566 PRESSAVG: 40268500 34.243 18.3975 24.7264 18.3975 -31.7152 3.07102 24.7264 3.07102 -21.5499 GPRESSAVG: 40268500 34.9006 18.5558 25.3557 21.6772 -31.9759 3.55469 23.17 3.59309 -21.5986 TIMING: 40268500 CPU: 14634.7, 0.00930035/step Wall: 14634.7, 0.00930035/step, 25.1406 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40268500 1935.0168 10469.0250 6898.5578 85.6450 -81253.6509 581.8345 0.0000 0.0000 24451.1264 -36832.4453 310.7281 -61283.5717 -36665.2368 311.3984 -1.2794 21.8611 351365.9400 -6.3407 -6.2246 PRESSURE: 40269000 -380.634 -140.859 170.593 -140.859 -116.082 -11.9551 170.593 -11.9551 -534.618 GPRESSURE: 40269000 -134.465 63.7672 170.841 -250.563 -191.598 -131.622 126.15 32.0482 -607.58 PRESSAVG: 40269000 77.8647 -11.3221 22.6863 -11.3221 -24.0871 36.9383 22.6863 36.9383 21.2947 GPRESSAVG: 40269000 78.1934 -11.5312 23.8365 -13.4273 -23.717 36.6799 21.2321 36.0856 23.2399 TIMING: 40269000 CPU: 14639.3, 0.0092943/step Wall: 14639.3, 0.00929431/step, 25.123 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40269000 1950.7098 10547.3864 6861.0911 92.0399 -80742.5152 182.9350 0.0000 0.0000 24534.1902 -36574.1627 311.7837 -61108.3529 -36393.0704 311.3018 -343.7780 -311.2143 351515.3699 25.0241 25.9054 PRESSURE: 40269500 -801.389 -164.684 -7.63385 -164.684 152.248 -33.3162 -7.63385 -33.3162 -166.256 GPRESSURE: 40269500 -784.282 -308.804 143.369 -218.545 204.209 96.6195 -29.0757 53.2759 -216.978 PRESSAVG: 40269500 -12.1235 -31.5089 -23.9628 -31.5089 -6.31875 14.5479 -23.9628 14.5479 9.98064 GPRESSAVG: 40269500 -9.88957 -31.303 -22.7759 -31.4495 -6.1321 13.9752 -22.9657 14.4318 9.57581 TIMING: 40269500 CPU: 14643.9, 0.00923992/step Wall: 14643.9, 0.00923992/step, 24.9747 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40269500 1920.5474 10538.7761 6841.9901 92.0982 -81186.6250 599.9368 0.0000 0.0000 24555.1294 -36638.1469 312.0498 -61193.2763 -36458.6866 312.5385 -271.7990 -265.6840 350943.7550 -2.8205 -2.1486 LDB: ============= START OF LOAD BALANCING ============== 14648.3 LDB: ============== END OF LOAD BALANCING =============== 14648.3 LDB: =============== DONE WITH MIGRATION ================ 14648.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14648.6 LDB: Largest compute 1140 load 0.043046 is 13.1% of average load 0.328725 LDB: Average compute 0.011208 is 3.4% of average load 0.328725 LDB: TIME 14648.6 LOAD: AVG 0.328725 MAX 0.350922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14648.6 LOAD: AVG 0.328725 MAX 0.350922 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14648.6 LOAD: AVG 0.328725 MAX 0.346539 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14648.6 LDB: =============== DONE WITH MIGRATION ================ 14648.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40270000 WRITING COORDINATES TO RESTART FILE AT STEP 40270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40270000 432.82 150.292 366.578 150.292 476.657 102.733 366.578 102.733 552.195 GPRESSURE: 40270000 427.036 190.471 455.018 77.5166 532.404 165.426 255.31 158.188 574.448 PRESSAVG: 40270000 -43.8121 45.1052 7.33449 45.1052 -43.4946 -17.3483 7.33449 -17.3483 -5.11187 GPRESSAVG: 40270000 -42.6354 44.8698 9.41791 43.1431 -43.6464 -15.3729 5.86297 -19.0259 -3.6452 TIMING: 40270000 CPU: 14648.6, 0.00930622/step Wall: 14648.6, 0.00930622/step, 25.1526 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40270000 1841.0663 10566.1573 6896.4993 83.7769 -81409.1118 750.3001 0.0000 0.0000 24577.1249 -36694.1870 312.3293 -61271.3119 -36508.3385 311.9700 487.2241 511.2962 350153.9526 -30.8062 -29.9756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40270000 PRESSURE: 40270500 144.057 212.155 -192.298 212.155 45.7755 -203.656 -192.298 -203.656 576.484 GPRESSURE: 40270500 89.2573 307.109 -95.5282 195.943 180.394 -236.29 -222.282 -326.041 570.866 PRESSAVG: 40270500 67.5932 -9.2382 5.47805 -9.2382 -62.8682 0.913316 5.47805 0.913316 -29.0723 GPRESSAVG: 40270500 67.0629 -8.4865 4.88979 -8.05236 -62.8363 0.521006 6.36836 1.53934 -28.5544 TIMING: 40270500 CPU: 14653.2, 0.00928484/step Wall: 14653.2, 0.00928484/step, 25.0936 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40270500 1889.5754 10454.9435 6834.7414 94.8668 -81579.3259 835.9901 0.0000 0.0000 24510.2802 -36958.9285 311.4798 -61469.2087 -36788.3210 311.0804 255.4388 280.1725 351220.2424 -8.1157 -8.1093 PRESSURE: 40271000 151.916 24.149 -116.169 24.149 -160.35 47.8399 -116.169 47.8399 -191.22 GPRESSURE: 40271000 167.075 -14.5383 -4.47717 -40.0856 -134.502 -117.908 -320.99 210.783 -161.617 PRESSAVG: 40271000 30.0271 1.50591 -24.3333 1.50591 -18.9752 -47.0083 -24.3333 -47.0083 -12.0785 GPRESSAVG: 40271000 29.9367 2.65386 -24.6544 1.76534 -17.4194 -46.6282 -25.353 -48.2416 -12.4642 TIMING: 40271000 CPU: 14657.9, 0.0093128/step Wall: 14657.9, 0.0093128/step, 25.1678 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40271000 1943.9632 10381.8498 6834.2490 80.0958 -81635.4112 666.3418 0.0000 0.0000 24285.1607 -37443.7509 308.6190 -61728.9116 -37269.5079 309.6541 -66.5512 -43.0146 350944.2143 -0.3422 0.0177 LDB: ============= START OF LOAD BALANCING ============== 14663.2 LDB: ============== END OF LOAD BALANCING =============== 14663.2 LDB: =============== DONE WITH MIGRATION ================ 14663.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14663.5 LDB: Largest compute 1316 load 0.041614 is 12.7% of average load 0.328863 LDB: Average compute 0.011280 is 3.4% of average load 0.328863 LDB: TIME 14663.5 LOAD: AVG 0.328863 MAX 0.356896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14663.5 LOAD: AVG 0.328863 MAX 0.356896 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14663.5 LOAD: AVG 0.328863 MAX 0.345585 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14663.5 LDB: =============== DONE WITH MIGRATION ================ 14663.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40271500 -280.808 290.268 -354.505 290.268 -692.44 -37.4702 -354.505 -37.4702 -51.009 GPRESSURE: 40271500 -133.774 215.328 -277.97 25.5246 -740.124 -54.2907 -126.108 -82.1903 -131.594 PRESSAVG: 40271500 39.1588 -43.2885 -20.9551 -43.2885 -29.211 36.838 -20.9551 36.838 -9.29138 GPRESSAVG: 40271500 39.8334 -42.3362 -20.1567 -45.2432 -29.9632 36.4496 -19.6646 37.4422 -10.7198 TIMING: 40271500 CPU: 14662.6, 0.00932727/step Wall: 14662.6, 0.00932727/step, 25.2057 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40271500 1908.0429 10381.0151 6873.4999 96.1147 -81295.0471 616.7802 0.0000 0.0000 24298.9204 -37120.6740 308.7938 -61419.5943 -36949.4844 309.2280 -341.4191 -335.1639 351604.4012 0.2188 -0.2832 PRESSURE: 40272000 -39.176 156.511 -234.332 156.511 -218.642 -97.8603 -234.332 -97.8603 156.056 GPRESSURE: 40272000 -63.5976 164.115 -121.79 142.911 -204.838 -73.8738 -270.686 -168.939 256.648 PRESSAVG: 40272000 -28.5914 -61.6465 -8.13626 -61.6465 23.279 5.29335 -8.13626 5.29335 -3.82862 GPRESSAVG: 40272000 -29.6788 -61.9346 -8.43284 -60.5244 23.4553 6.81488 -9.09139 4.02606 -3.26538 TIMING: 40272000 CPU: 14667.2, 0.00935272/step Wall: 14667.2, 0.00935272/step, 25.2731 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40272000 1903.6396 10376.5200 6911.5167 92.4818 -81454.2191 600.1026 0.0000 0.0000 24290.1224 -37279.8360 308.6820 -61569.9584 -37096.4167 309.5142 -33.9206 -3.9292 349881.9834 -3.0470 -3.1630 PRESSURE: 40272500 135.158 -42.8449 -85.7426 -42.8449 106.698 23.8877 -85.7426 23.8877 -210.615 GPRESSURE: 40272500 252.697 0.120824 -61.7234 -81.794 114.217 34.3179 118.73 278.785 -322.95 PRESSAVG: 40272500 16.5252 -33.188 -18.3254 -33.188 7.83008 26.0521 -18.3254 26.0521 10.7716 GPRESSAVG: 40272500 16.6441 -31.0241 -18.3636 -33.9127 5.20018 24.6404 -16.0526 27.1039 10.1649 TIMING: 40272500 CPU: 14671.9, 0.00932641/step Wall: 14671.9, 0.00932641/step, 25.2007 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40272500 1881.6652 10426.7596 6819.8906 97.1308 -81259.4590 551.8342 0.0000 0.0000 24453.1460 -37029.0325 310.7538 -61482.1785 -36848.0618 310.2108 10.4135 14.6546 349781.7948 11.7089 10.6697 LDB: ============= START OF LOAD BALANCING ============== 14678.1 LDB: ============== END OF LOAD BALANCING =============== 14678.1 LDB: =============== DONE WITH MIGRATION ================ 14678.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14678.5 LDB: Largest compute 656 load 0.041114 is 12.5% of average load 0.329725 LDB: Average compute 0.011264 is 3.4% of average load 0.329725 LDB: TIME 14678.5 LOAD: AVG 0.329725 MAX 0.362113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14678.5 LOAD: AVG 0.329725 MAX 0.362113 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14678.5 LOAD: AVG 0.329725 MAX 0.34727 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14678.5 LDB: =============== DONE WITH MIGRATION ================ 14678.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40273000 124.152 -46.0268 97.3115 -46.0268 526.496 114.946 97.3115 114.946 -37.0843 GPRESSURE: 40273000 144.81 49.55 77.1091 -70.6091 626.197 201.708 -115.032 115.154 -21.3002 PRESSAVG: 40273000 28.85 -11.1134 35.5106 -11.1134 37.8071 -32.3143 35.5106 -32.3143 -21.4742 GPRESSAVG: 40273000 27.4106 -9.32608 36.0332 -11.7687 37.7638 -33.7852 32.4388 -30.8211 -21.0539 TIMING: 40273000 CPU: 14676.6, 0.00942101/step Wall: 14676.6, 0.00942101/step, 25.4551 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40273000 1917.8264 10397.9285 6862.7567 83.5018 -81289.9646 617.4403 0.0000 0.0000 24546.6636 -36863.8472 311.9422 -61410.5108 -36683.3576 310.3592 204.5214 249.9023 349059.1181 15.0610 14.7069 PRESSURE: 40273500 -50.3566 -231.799 -184.284 -231.799 -43.9853 302.205 -184.284 302.205 -51.3995 GPRESSURE: 40273500 -11.7946 -200.32 -221.048 -20.4158 61.2031 406.313 -153.705 126.926 -135.733 PRESSAVG: 40273500 52.2335 -25.5124 -38.3623 -25.5124 -27.213 21.844 -38.3623 21.844 -14.9757 GPRESSAVG: 40273500 51.3816 -24.9193 -37.2826 -28.0524 -25.5045 21.2116 -36.7238 19.0174 -13.5217 TIMING: 40273500 CPU: 14681.3, 0.00935548/step Wall: 14681.3, 0.00935548/step, 25.2767 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40273500 1872.3854 10368.7070 6868.4593 87.8240 -81115.7080 440.9987 0.0000 0.0000 24465.2703 -37012.0633 310.9078 -61477.3336 -36827.0781 310.8832 -48.5805 -28.7747 350166.2570 3.3483 4.1185 PRESSURE: 40274000 86.4292 -59.9956 -339.117 -59.9956 334.54 -39.1079 -339.117 -39.1079 403.917 GPRESSURE: 40274000 135.685 -90.39 -337.414 -127.279 287.449 152.871 -135.638 11.9376 438.874 PRESSAVG: 40274000 74.3365 -72.3133 -31.7825 -72.3133 -27.5356 -34.0717 -31.7825 -34.0717 -36.1682 GPRESSAVG: 40274000 72.5047 -72.2214 -32.895 -72.69 -27.5925 -33.9317 -32.1334 -33.5863 -36.5019 TIMING: 40274000 CPU: 14685.9, 0.00931571/step Wall: 14685.9, 0.00931572/step, 25.168 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40274000 1897.0672 10394.4669 6902.1328 82.8640 -81420.5679 663.8382 0.0000 0.0000 24333.4188 -37146.7799 309.2323 -61480.1987 -36961.1421 310.5351 274.9619 287.3361 350123.3784 3.5442 2.8035 PRESSURE: 40274500 -69.3101 -41.8875 118.883 -41.8875 -307.494 -262.942 118.883 -262.942 121.954 GPRESSURE: 40274500 -157.908 -4.6528 86.5203 -137.447 -197.071 -149.779 14.8158 -255.077 138.55 PRESSAVG: 40274500 -8.56956 -17.5441 -0.246869 -17.5441 36.136 11.5127 -0.246869 11.5127 -20.3903 GPRESSAVG: 40274500 -10.1974 -18.7548 1.23495 -15.5999 37.5127 11.2689 -1.10373 11.2528 -20.2134 TIMING: 40274500 CPU: 14690.6, 0.00928093/step Wall: 14690.6, 0.00928093/step, 25.0727 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40274500 1873.7439 10476.9717 6828.8673 98.4642 -81308.5782 558.6895 0.0000 0.0000 24499.0892 -36972.7524 311.3376 -61471.8416 -36791.9628 310.0032 -84.9499 -72.1427 350044.7865 2.3920 2.3673 LDB: ============= START OF LOAD BALANCING ============== 14693 LDB: ============== END OF LOAD BALANCING =============== 14693 LDB: =============== DONE WITH MIGRATION ================ 14693 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14693.4 LDB: Largest compute 3083 load 0.045016 is 13.7% of average load 0.329465 LDB: Average compute 0.011244 is 3.4% of average load 0.329465 LDB: TIME 14693.4 LOAD: AVG 0.329465 MAX 0.358585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14693.4 LOAD: AVG 0.329465 MAX 0.358585 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14693.4 LOAD: AVG 0.329465 MAX 0.346995 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14693.4 LDB: =============== DONE WITH MIGRATION ================ 14693.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40275000 WRITING COORDINATES TO RESTART FILE AT STEP 40275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40275000 265.013 -130.782 386.884 -130.782 -17.5835 -79.8525 386.884 -79.8525 293.623 GPRESSURE: 40275000 176.704 -300.833 241.109 -274.937 29.1463 19.3478 421.319 167.737 412.184 PRESSAVG: 40275000 32.9259 -69.7288 -12.7283 -69.7288 -74.4087 -7.28531 -12.7283 -7.28531 -12.8438 GPRESSAVG: 40275000 32.6608 -69.4355 -13.2899 -72.16 -73.8316 -7.61728 -13.1196 -5.85741 -12.5897 TIMING: 40275000 CPU: 14695.3, 0.00946187/step Wall: 14695.3, 0.00946187/step, 25.5602 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40275000 1855.4516 10586.5261 6849.4699 96.6828 -81207.7554 530.4625 0.0000 0.0000 24326.8440 -36962.3187 309.1487 -61289.1626 -36791.0625 310.3800 180.3508 206.0115 350253.7599 -18.1089 -17.9202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40275000 PRESSURE: 40275500 65.1205 194.131 -132.795 194.131 297.277 228.487 -132.795 228.487 399.676 GPRESSURE: 40275500 18.9577 78.7102 -273.189 117.545 336.469 318.5 -69.1258 227.278 462.268 PRESSAVG: 40275500 23.1115 2.59363 23.0672 2.59363 -15.4432 58.9857 23.0672 58.9857 -6.0912 GPRESSAVG: 40275500 22.988 3.37448 24.4922 2.37474 -16.5132 59.1071 22.601 58.0804 -7.29004 TIMING: 40275500 CPU: 14699.9, 0.00922062/step Wall: 14699.9, 0.00922061/step, 24.9072 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40275500 1866.1076 10464.6350 6861.1029 98.3570 -81450.9641 639.1985 0.0000 0.0000 24382.1430 -37139.4200 309.8514 -61521.5630 -36966.7108 310.3721 254.0245 272.5650 350225.1365 0.5257 -0.2718 PRESSURE: 40276000 -266.989 -167.605 -124.191 -167.605 -64.3073 208.732 -124.191 208.732 -735.619 GPRESSURE: 40276000 -312.857 -98.5199 -142.624 -116.628 -176.041 251.431 -154.914 200.791 -521.651 PRESSAVG: 40276000 -23.0942 19.0207 -17.4671 19.0207 31.9995 47.0523 -17.4671 47.0523 -1.1697 GPRESSAVG: 40276000 -22.9113 20.0906 -17.106 17.3469 32.8477 48.6087 -19.4078 48.9492 0.0535833 TIMING: 40276000 CPU: 14704.6, 0.00931653/step Wall: 14704.6, 0.00931653/step, 25.165 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40276000 1906.0292 10478.6986 6887.2591 86.5079 -81206.8433 447.4382 0.0000 0.0000 24416.9211 -36983.9893 310.2934 -61400.9104 -36806.5648 310.6288 -355.6384 -336.8496 349455.8715 2.5785 3.3300 LDB: ============= START OF LOAD BALANCING ============== 14708 LDB: ============== END OF LOAD BALANCING =============== 14708 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14708 LDB: ============= START OF LOAD BALANCING ============== 14708.4 LDB: Largest compute 166 load 0.039934 is 12.1% of average load 0.329144 LDB: Average compute 0.011250 is 3.4% of average load 0.329144 LDB: TIME 14708.4 LOAD: AVG 0.329144 MAX 0.363575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14708.4 LOAD: AVG 0.329144 MAX 0.363575 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14708.4 LOAD: AVG 0.329144 MAX 0.346928 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14708.4 LDB: =============== DONE WITH MIGRATION ================ 14708.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40276500 -391.215 410.892 130.713 410.892 -153.173 260.872 130.713 260.872 -177.912 GPRESSURE: 40276500 -343.154 346.261 198.735 276.045 -176.148 107.677 -23.2699 219.721 -155.725 PRESSAVG: 40276500 -13.9558 12.0872 -7.365 12.0872 10.9911 44.2454 -7.365 44.2454 -5.01543 GPRESSAVG: 40276500 -13.5074 9.01255 -6.34741 13.38 11.6292 42.0313 -6.28671 42.4359 -5.75742 TIMING: 40276500 CPU: 14709.3, 0.00936124/step Wall: 14709.3, 0.00936124/step, 25.2845 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40276500 1983.7022 10490.3265 6842.4946 93.5825 -81450.7036 664.4372 0.0000 0.0000 24502.9772 -36873.1835 311.3870 -61376.1607 -36694.6002 310.7847 -240.7663 -225.0088 351424.7392 -2.6600 -2.5452 PRESSURE: 40277000 381.317 36.2396 -282.146 36.2396 -174.161 312.049 -282.146 312.049 465.79 GPRESSURE: 40277000 267.499 -24.2787 -162.584 -49.7462 -181.491 273.542 -85.1581 308.066 592.052 PRESSAVG: 40277000 -5.84964 16.9835 24.2066 16.9835 38.3429 -3.97366 24.2066 -3.97366 42.7842 GPRESSAVG: 40277000 -7.05654 19.3398 23.3425 15.707 38.0333 -4.52555 24.4418 -4.06152 42.5822 TIMING: 40277000 CPU: 14713.9, 0.00934112/step Wall: 14713.9, 0.00934112/step, 25.2288 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40277000 1915.7886 10452.9202 6864.1168 88.4840 -81311.1667 605.7421 0.0000 0.0000 24510.7600 -36873.3550 311.4859 -61384.1150 -36686.9865 311.8832 224.3153 226.0199 350868.6098 25.0925 24.5197 PRESSURE: 40277500 -232.086 -249.637 71.4398 -249.637 -107.077 159.701 71.4398 159.701 -638.473 GPRESSURE: 40277500 -128.765 -115.125 -82.1669 37.1407 -155.811 35.3005 -15.6045 107.106 -596.2 PRESSAVG: 40277500 -65.5185 9.71387 28.6203 9.71387 18.7691 -4.27365 28.6203 -4.27365 -25.5077 GPRESSAVG: 40277500 -65.3632 8.60428 30.6335 11.8864 18.0499 -3.26068 27.5977 -5.919 -26.6953 TIMING: 40277500 CPU: 14718.7, 0.00943276/step Wall: 14718.7, 0.00943276/step, 25.475 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40277500 1868.2515 10414.7987 6890.2136 86.5226 -81074.4936 418.8392 0.0000 0.0000 24604.6582 -36791.2097 312.6792 -61395.8679 -36617.4875 311.5693 -325.8789 -293.5919 350611.5103 -24.0857 -24.6695 LDB: ============= START OF LOAD BALANCING ============== 14723 LDB: ============== END OF LOAD BALANCING =============== 14723 LDB: =============== DONE WITH MIGRATION ================ 14723 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14723.4 LDB: Largest compute 3020 load 0.041230 is 12.5% of average load 0.331051 LDB: Average compute 0.011260 is 3.4% of average load 0.331051 LDB: TIME 14723.4 LOAD: AVG 0.331051 MAX 0.378101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14723.4 LOAD: AVG 0.331051 MAX 0.378101 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14723.4 LOAD: AVG 0.331051 MAX 0.348629 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14723.4 LDB: =============== DONE WITH MIGRATION ================ 14723.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40278000 285.846 168.098 12.9354 168.098 -78.7387 174.405 12.9354 174.405 363.561 GPRESSURE: 40278000 192.992 93.9645 42.4268 117.581 32.1756 29.789 -196.809 149.504 414.414 PRESSAVG: 40278000 -48.883 13.4619 -37.1977 13.4619 6.19761 -5.73971 -37.1977 -5.73971 5.20458 GPRESSAVG: 40278000 -47.6281 12.3288 -39.8191 9.94682 7.9339 -6.0523 -36.5817 -5.24807 3.48308 TIMING: 40278000 CPU: 14723.4, 0.00951209/step Wall: 14723.4, 0.00951208/step, 25.6879 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40278000 1913.3686 10413.7168 6814.3990 95.3973 -81522.3800 548.4717 0.0000 0.0000 24493.1385 -37243.8880 311.2620 -61737.0265 -37067.5338 311.6207 190.2230 213.1938 350716.0512 -12.4936 -12.0704 PRESSURE: 40278500 -207.584 -297.258 -69.5486 -297.258 -277.164 -434.514 -69.5486 -434.514 -681.634 GPRESSURE: 40278500 -178.634 -133.49 -243.473 -308.089 -269.324 -228.155 -83.8312 -286.404 -621.224 PRESSAVG: 40278500 -56.4533 42.219 -27.786 42.219 35.353 39.9186 -27.786 39.9186 -4.35891 GPRESSAVG: 40278500 -54.7519 40.7783 -26.2934 43.1478 33.2968 41.6909 -27.173 40.3012 -4.07868 TIMING: 40278500 CPU: 14728.1, 0.00928645/step Wall: 14728.1, 0.00928646/step, 25.0773 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40278500 1948.2321 10690.6217 6879.5157 102.4228 -81420.5214 508.6438 0.0000 0.0000 24133.8265 -37157.2588 306.6958 -61291.0853 -36988.8995 309.2398 -388.7940 -356.3942 351021.2947 -8.4864 -8.5113 PRESSURE: 40279000 577.663 -391.051 -258.01 -391.051 102.198 -69.1862 -258.01 -69.1862 15.9097 GPRESSURE: 40279000 599.874 -325.778 -290.236 -301.952 27.7333 212.154 -292.16 -292.734 71.396 PRESSAVG: 40279000 -31.9022 -7.88009 -36.5561 -7.88009 48.9606 5.29624 -36.5561 5.29624 -4.05593 GPRESSAVG: 40279000 -32.2988 -7.69949 -37.2747 -7.39439 48.5205 5.76523 -36.1677 4.45029 -3.5992 TIMING: 40279000 CPU: 14732.7, 0.00937186/step Wall: 14732.7, 0.00937186/step, 25.3066 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40279000 1866.7745 10492.8607 6872.8018 94.6470 -81576.8945 663.0769 0.0000 0.0000 24344.4807 -37242.2528 309.3728 -61586.7335 -37066.9517 310.1701 231.9237 233.0009 348848.2720 4.3342 4.2075 LDB: ============= START OF LOAD BALANCING ============== 14738 LDB: ============== END OF LOAD BALANCING =============== 14738 LDB: =============== DONE WITH MIGRATION ================ 14738 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14738.4 LDB: Largest compute 1972 load 0.040231 is 12.2% of average load 0.330696 LDB: Average compute 0.011275 is 3.4% of average load 0.330696 LDB: TIME 14738.4 LOAD: AVG 0.330696 MAX 0.365189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14738.4 LOAD: AVG 0.330696 MAX 0.365189 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14738.4 LOAD: AVG 0.330696 MAX 0.348579 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14738.4 LDB: =============== DONE WITH MIGRATION ================ 14738.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40279500 -305.65 13.7814 -153.316 13.7814 -22.2285 -35.6754 -153.316 -35.6754 -643.608 GPRESSURE: 40279500 -334.125 146.459 -86.4581 134.001 29.8124 -1.9378 -126.601 -137.216 -644.002 PRESSAVG: 40279500 1.62097 -29.466 -16.592 -29.466 49.6014 -52.9481 -16.592 -52.9481 9.53915 GPRESSAVG: 40279500 0.926997 -29.7158 -15.7101 -29.0829 50.075 -54.1777 -17.1648 -55.0315 9.7887 TIMING: 40279500 CPU: 14737.4, 0.0093818/step Wall: 14737.4, 0.0093818/step, 25.3322 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40279500 1868.5070 10488.7229 6886.4002 85.9115 -81321.1663 442.2159 0.0000 0.0000 24212.1127 -37337.2961 307.6907 -61549.4088 -37156.0749 309.5454 -323.8287 -316.1050 350166.8872 20.2538 20.2636 WRITING COORDINATES TO DCD FILE AT STEP 40280000 WRITING COORDINATES TO RESTART FILE AT STEP 40280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40280000 -198.989 186.692 -80.8153 186.692 -291.064 77.1263 -80.8153 77.1263 -528.35 GPRESSURE: 40280000 -245.217 341.395 -64.5883 -4.60901 -235.651 214.677 -29.2277 71.2986 -528.601 PRESSAVG: 40280000 -37.2762 -9.21701 -52.9896 -9.21701 64.7297 -20.483 -52.9896 -20.483 15.9081 GPRESSAVG: 40280000 -37.0366 -7.72954 -53.6611 -10.2271 63.5504 -22.5688 -50.9185 -22.6569 15.3589 TIMING: 40280000 CPU: 14742.1, 0.00927209/step Wall: 14742.1, 0.00927209/step, 25.0347 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40280000 1921.8647 10561.9130 6810.9511 97.7224 -81362.6249 570.3404 0.0000 0.0000 24422.0459 -36977.7874 310.3585 -61399.8333 -36795.0623 310.3146 -339.4677 -336.4895 350375.5805 14.4538 13.9575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40280000 PRESSURE: 40280500 11.8525 -0.328889 -107.09 -0.328889 105.458 -199.237 -107.09 -199.237 -118.721 GPRESSURE: 40280500 -106.128 -138.645 -23.8981 -34.8434 87.9222 -4.88786 -104.836 -281.751 28.5206 PRESSAVG: 40280500 -32.117 -8.0359 -12.4302 -8.0359 87.1077 -56.2506 -12.4302 -56.2506 6.54769 GPRESSAVG: 40280500 -31.2872 -10.0249 -13.1568 -6.43719 88.1344 -56.8874 -14.9162 -54.417 6.4652 TIMING: 40280500 CPU: 14746.7, 0.00936294/step Wall: 14746.7, 0.00936294/step, 25.2786 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40280500 1901.6652 10432.1249 6868.5196 74.2723 -81273.7228 672.8211 0.0000 0.0000 24308.1608 -37016.1589 308.9113 -61324.3197 -36849.2891 310.7524 -0.4701 3.4384 349898.9592 20.5128 21.1042 LDB: ============= START OF LOAD BALANCING ============== 14752.9 LDB: ============== END OF LOAD BALANCING =============== 14752.9 LDB: =============== DONE WITH MIGRATION ================ 14752.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14753.3 LDB: Largest compute 1184 load 0.043290 is 13.1% of average load 0.329514 LDB: Average compute 0.011241 is 3.4% of average load 0.329514 LDB: TIME 14753.3 LOAD: AVG 0.329514 MAX 0.358465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14753.3 LOAD: AVG 0.329514 MAX 0.358465 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14753.3 LOAD: AVG 0.329514 MAX 0.347386 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14753.3 LDB: =============== DONE WITH MIGRATION ================ 14753.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40281000 -285.374 -81.3272 -305.668 -81.3272 -77.0742 -17.7651 -305.668 -17.7651 -67.4551 GPRESSURE: 40281000 -201.3 -163.313 -262.904 -127.738 -119.481 -122.436 -247.291 90.2295 -122.44 PRESSAVG: 40281000 -12.675 -4.50427 -43.127 -4.50427 -1.31264 20.3299 -43.127 20.3299 13.3657 GPRESSAVG: 40281000 -12.1981 -5.35378 -42.7595 -6.04361 -0.0604428 20.5151 -43.1747 19.7467 13.3021 TIMING: 40281000 CPU: 14751.4, 0.00933107/step Wall: 14751.4, 0.00933108/step, 25.1913 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40281000 1963.8651 10534.8016 6860.0480 100.3985 -81295.9649 492.6859 0.0000 0.0000 24443.6338 -36900.5319 310.6329 -61344.1657 -36723.8174 310.2878 -143.3011 -147.7403 351195.2779 -0.2073 0.3478 PRESSURE: 40281500 44.9269 51.427 -42.2789 51.427 144.743 -157.322 -42.2789 -157.322 47.5689 GPRESSURE: 40281500 38.933 1.57832 22.9076 104.913 225.438 -68.9913 -229.468 -26.4491 -2.13942 PRESSAVG: 40281500 -15.7968 22.8124 -36.573 22.8124 10.5718 14.9052 -36.573 14.9052 -20.5441 GPRESSAVG: 40281500 -16.4777 23.6508 -34.7047 25.5198 9.6955 13.9201 -35.6857 17.3832 -20.4553 TIMING: 40281500 CPU: 14756, 0.00925733/step Wall: 14756, 0.00925733/step, 24.9909 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40281500 1935.1260 10563.4705 6793.7195 93.3679 -81140.8719 558.3940 0.0000 0.0000 24592.5498 -36604.2441 312.5253 -61196.7939 -36412.8570 312.3212 79.0796 87.4105 351287.7212 -8.5897 -9.0792 PRESSURE: 40282000 -318.429 -1.64178 45.6725 -1.64178 -450.982 96.3382 45.6725 96.3382 -301.845 GPRESSURE: 40282000 -375.86 61.258 87.6854 -135.605 -236.618 -119.773 -70.393 15.4981 -405.672 PRESSAVG: 40282000 -51.2247 36.3237 -30.3968 36.3237 12.7544 7.85661 -30.3968 7.85661 6.60671 GPRESSAVG: 40282000 -49.6172 37.2933 -29.2116 34.8959 11.3826 9.18351 -30.9468 6.27556 4.84918 TIMING: 40282000 CPU: 14760.7, 0.00928071/step Wall: 14760.7, 0.00928071/step, 25.0528 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40282000 1923.9270 10466.6269 6843.8285 93.3950 -81287.3810 539.3991 0.0000 0.0000 24603.7722 -36816.4322 312.6679 -61420.2044 -36637.8137 311.6045 -357.0856 -339.3835 349222.3436 -10.6212 -11.1285 PRESSURE: 40282500 -238.795 -282.162 -98.398 -282.162 -155.821 -4.52739 -98.398 -4.52739 444.854 GPRESSURE: 40282500 -226.983 -240.322 -119.596 -238.216 -59.4446 -18.4019 2.22502 69.5586 386.664 PRESSAVG: 40282500 -36.2614 33.9675 -43.5918 33.9675 39.9062 32.2707 -43.5918 32.2707 21.4574 GPRESSAVG: 40282500 -36.0225 32.313 -41.1868 32.7202 40.6192 31.1648 -45.0323 33.4591 19.2774 TIMING: 40282500 CPU: 14765.3, 0.00930354/step Wall: 14765.3, 0.00930354/step, 25.1131 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40282500 1934.1183 10375.7333 6927.8655 98.4323 -81570.7053 857.9357 0.0000 0.0000 24557.8604 -36818.7598 312.0845 -61376.6202 -36638.2781 311.0264 16.7460 33.4122 350010.4904 8.3674 7.9580 LDB: ============= START OF LOAD BALANCING ============== 14767.8 LDB: ============== END OF LOAD BALANCING =============== 14767.8 LDB: =============== DONE WITH MIGRATION ================ 14767.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14768.2 LDB: Largest compute 454 load 0.042130 is 12.8% of average load 0.330399 LDB: Average compute 0.011248 is 3.4% of average load 0.330399 LDB: TIME 14768.2 LOAD: AVG 0.330399 MAX 0.361052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14768.2 LOAD: AVG 0.330399 MAX 0.361052 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14768.2 LOAD: AVG 0.330399 MAX 0.347876 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14768.2 LDB: =============== DONE WITH MIGRATION ================ 14768.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40283000 -5.9038 265.873 -362.85 265.873 -218.219 -194.187 -362.85 -194.187 161.056 GPRESSURE: 40283000 -98.3446 109.642 -383.522 250.475 -4.02819 -226.74 -394.012 -88.4049 130.078 PRESSAVG: 40283000 -34.5327 16.5491 -46.1576 16.5491 29.6888 3.1244 -46.1576 3.1244 35.0372 GPRESSAVG: 40283000 -34.3469 15.4679 -46.277 16.1293 30.0633 2.0589 -45.3744 2.28437 34.4303 TIMING: 40283000 CPU: 14770, 0.00927223/step Wall: 14770, 0.00927223/step, 25.0273 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40283000 1922.7021 10526.3936 6890.2136 94.4120 -81579.3631 858.4106 0.0000 0.0000 24413.5757 -36873.6554 310.2509 -61287.2311 -36691.1474 310.9991 -21.0222 9.2352 351233.1223 10.0644 10.0489 PRESSURE: 40283500 152.027 230.145 -11.2771 230.145 187.092 -132.993 -11.2771 -132.993 -377.254 GPRESSURE: 40283500 203.903 242.804 -4.63019 110.756 74.5215 -52.7593 -217.537 -216.052 -269.591 PRESSAVG: 40283500 -30.1785 22.6795 -34.7479 22.6795 32.13 -0.161365 -34.7479 -0.161365 0.505922 GPRESSAVG: 40283500 -29.2117 23.7021 -35.3564 23.0176 32.5742 -0.954931 -36.6173 -0.749223 -0.70869 TIMING: 40283500 CPU: 14774.6, 0.00922482/step Wall: 14774.6, 0.00922482/step, 24.8981 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40283500 1922.5796 10565.6810 6850.7836 93.6704 -81372.4807 480.5185 0.0000 0.0000 24516.0348 -36943.2127 311.5530 -61459.2475 -36759.6954 311.7693 -12.7116 2.9448 350267.4424 0.8191 0.8846 PRESSURE: 40284000 -692.753 -223.201 -150.46 -223.201 -147.462 -233.369 -150.46 -233.369 497.691 GPRESSURE: 40284000 -644.4 -170.836 -40.2542 -328.709 -116.92 -206.528 -87.9374 -317.707 507.207 PRESSAVG: 40284000 18.696 2.9632 24.4599 2.9632 -15.7943 20.431 24.4599 20.431 19.7104 GPRESSAVG: 40284000 20.1324 2.53783 23.9732 3.48139 -16.2042 20.7296 25.9681 20.0034 19.3563 TIMING: 40284000 CPU: 14779.2, 0.00926156/step Wall: 14779.2, 0.00926156/step, 24.9959 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40284000 1942.8877 10572.5487 6855.5374 73.9138 -81494.9458 493.3426 0.0000 0.0000 24465.3287 -37091.3869 310.9086 -61556.7156 -36910.2713 310.4900 -114.1746 -84.7039 350933.1859 7.5374 7.7615 LDB: ============= START OF LOAD BALANCING ============== 14782.6 LDB: ============== END OF LOAD BALANCING =============== 14782.6 LDB: =============== DONE WITH MIGRATION ================ 14782.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14783 LDB: Largest compute 1184 load 0.041329 is 12.5% of average load 0.330297 LDB: Average compute 0.011277 is 3.4% of average load 0.330297 LDB: TIME 14783 LOAD: AVG 0.330297 MAX 0.359555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14783 LOAD: AVG 0.330297 MAX 0.359555 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14783 LOAD: AVG 0.330297 MAX 0.348083 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14783 LDB: =============== DONE WITH MIGRATION ================ 14783 Info: useSync: 1 useProxySync: 0 PRESSURE: 40284500 -754.213 15.0233 -212.71 15.0233 -785.39 -46.7305 -212.71 -46.7305 -434.953 GPRESSURE: 40284500 -778.713 39.7008 -93.1476 92.3644 -733.796 -52.8785 -149.363 -107.554 -447.115 PRESSAVG: 40284500 22.101 12.7452 0.79491 12.7452 6.69501 -19.792 0.79491 -19.792 -16.0693 GPRESSAVG: 40284500 22.6191 11.9288 0.33945 15.5906 6.24815 -20.2154 -1.26113 -19.9424 -15.685 TIMING: 40284500 CPU: 14783.9, 0.00927611/step Wall: 14783.9, 0.00927611/step, 25.0339 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40284500 1926.1237 10432.8065 6845.3980 87.6186 -81536.2948 548.6802 0.0000 0.0000 24285.8035 -37409.8643 308.6272 -61695.6678 -37234.4306 309.8775 -658.1854 -653.2078 351391.3089 4.2422 4.3941 WRITING COORDINATES TO DCD FILE AT STEP 40285000 WRITING COORDINATES TO RESTART FILE AT STEP 40285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40285000 -193.897 37.7848 -254.921 37.7848 433.381 -271.348 -254.921 -271.348 441.658 GPRESSURE: 40285000 -250.388 -68.646 -238.451 91.7093 418.637 -255.386 -418.308 -331.296 492.431 PRESSAVG: 40285000 -74.7997 25.7449 -48.896 25.7449 34.9712 -0.119846 -48.896 -0.119846 -5.55271 GPRESSAVG: 40285000 -73.1764 27.7872 -49.9183 24.3425 36.4866 -1.72979 -49.5385 1.07242 -3.74775 TIMING: 40285000 CPU: 14788.5, 0.00932913/step Wall: 14788.5, 0.00932913/step, 25.1757 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40285000 1851.9179 10526.8533 6904.9378 108.7781 -81908.3931 882.8037 0.0000 0.0000 24406.2842 -37226.8183 310.1582 -61633.1024 -37049.5161 308.7792 227.0472 220.2266 350230.1429 -15.1271 -13.4792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40285000 PRESSURE: 40285500 840.143 268.173 127.421 268.173 258.76 185.474 127.421 185.474 -10.5053 GPRESSURE: 40285500 645.117 259.066 58.6401 253.163 279.036 -80.5632 164.212 36.6355 207.094 PRESSAVG: 40285500 -66.3336 -0.408531 -5.92406 -0.408531 47.9993 0.1823 -5.92406 0.1823 -8.15208 GPRESSAVG: 40285500 -67.6844 -0.0154886 -4.96896 1.98966 49.3113 0.760304 -5.38103 -1.01376 -8.27563 TIMING: 40285500 CPU: 14793.2, 0.00935503/step Wall: 14793.2, 0.00935503/step, 25.2443 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40285500 1881.5872 10491.2352 6853.1868 93.6823 -81747.7361 565.6500 0.0000 0.0000 24346.9788 -37515.4158 309.4046 -61862.3946 -37339.9083 309.5741 362.7993 377.0826 349360.4657 -8.8288 -8.8829 LDB: ============= START OF LOAD BALANCING ============== 14797.5 LDB: ============== END OF LOAD BALANCING =============== 14797.5 LDB: =============== DONE WITH MIGRATION ================ 14797.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14797.9 LDB: Largest compute 3320 load 0.040439 is 12.2% of average load 0.330601 LDB: Average compute 0.011300 is 3.4% of average load 0.330601 LDB: TIME 14797.9 LOAD: AVG 0.330601 MAX 0.355021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14797.9 LOAD: AVG 0.330601 MAX 0.355021 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14797.9 LOAD: AVG 0.330601 MAX 0.348538 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14797.9 LDB: =============== DONE WITH MIGRATION ================ 14797.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40286000 -78.4286 -14.5652 259.606 -14.5652 -17.3779 85.474 259.606 85.474 -557.402 GPRESSURE: 40286000 -99.4933 -28.262 62.3255 -0.243132 50.8619 5.75336 550.333 286.77 -563.497 PRESSAVG: 40286000 -25.5068 0.569728 -41.7794 0.569728 34.2199 -18.9483 -41.7794 -18.9483 10.8159 GPRESSAVG: 40286000 -23.5181 1.49918 -42.0633 1.01214 34.3375 -18.9027 -40.3243 -19.546 13.6195 TIMING: 40286000 CPU: 14797.8, 0.00930997/step Wall: 14797.8, 0.00930997/step, 25.1214 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40286000 1932.1636 10419.5236 6858.1566 99.5723 -81396.5785 296.0616 0.0000 0.0000 24152.9309 -37638.1698 306.9386 -61791.1007 -37465.2301 308.4925 -217.7361 -204.0429 349137.8785 6.5097 8.1463 PRESSURE: 40286500 -254.78 47.7834 -79.7609 47.7834 -352.504 -132.942 -79.7609 -132.942 -168.08 GPRESSURE: 40286500 -117.19 -173.682 -11.1587 15.3539 -454.791 -49.8769 -12.7739 70.575 -158.211 PRESSAVG: 40286500 42.3223 5.96249 5.49091 5.96249 -33.971 -40.8853 5.49091 -40.8853 20.9695 GPRESSAVG: 40286500 42.4299 5.33393 6.03131 3.82696 -34.7251 -41.1755 5.77622 -41.7985 21.3518 TIMING: 40286500 CPU: 14802.5, 0.00937093/step Wall: 14802.5, 0.00937093/step, 25.2846 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40286500 1868.7640 10367.3479 6847.4681 81.0810 -81543.2390 518.7122 0.0000 0.0000 24124.9893 -37734.8764 306.5835 -61859.8657 -37559.2040 307.7376 -258.4547 -243.3974 349925.1297 9.7736 9.6855 PRESSURE: 40287000 23.3628 294.255 69.3746 294.255 -691.785 -75.361 69.3746 -75.361 505.823 GPRESSURE: 40287000 61.8885 261.668 -28.6177 283.566 -585.691 -244.108 -82.1617 -119.275 427.633 PRESSAVG: 40287000 -13.0688 36.2353 46.343 36.2353 22.6631 32.6316 46.343 32.6316 2.7025 GPRESSAVG: 40287000 -13.1601 35.1222 46.7893 34.7177 23.1541 32.6127 46.3734 31.5507 3.17592 TIMING: 40287000 CPU: 14807.2, 0.00941178/step Wall: 14807.2, 0.00941178/step, 25.3935 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40287000 1845.5992 10382.0816 6845.6231 106.8014 -81586.1983 689.5403 0.0000 0.0000 24424.7878 -37291.7649 310.3934 -61716.5527 -37100.5979 309.0056 -54.1996 -32.0566 350584.5777 4.0989 4.3899 LDB: ============= START OF LOAD BALANCING ============== 14812.5 LDB: ============== END OF LOAD BALANCING =============== 14812.5 LDB: =============== DONE WITH MIGRATION ================ 14812.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14812.9 LDB: Largest compute 3020 load 0.044125 is 13.4% of average load 0.329270 LDB: Average compute 0.011258 is 3.4% of average load 0.329270 LDB: TIME 14812.9 LOAD: AVG 0.32927 MAX 0.359555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14812.9 LOAD: AVG 0.32927 MAX 0.359555 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14812.9 LOAD: AVG 0.32927 MAX 0.346689 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14812.9 LDB: =============== DONE WITH MIGRATION ================ 14812.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40287500 113.259 -207.532 6.20256 -207.532 324.041 -0.681559 6.20256 -0.681559 -0.135932 GPRESSURE: 40287500 245.587 -128.882 -23.3861 -139.492 422.162 -130.166 36.1306 -36.2219 -156.722 PRESSAVG: 40287500 -0.388037 39.6319 101.725 39.6319 8.71461 18.8359 101.725 18.8359 15.0621 GPRESSAVG: 40287500 1.40572 40.4037 102.216 39.648 8.21612 20.529 101.816 18.4108 13.5407 TIMING: 40287500 CPU: 14811.9, 0.00941087/step Wall: 14811.9, 0.00941087/step, 25.3897 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40287500 1909.7036 10451.2964 6862.4432 90.0469 -81751.8498 756.1595 0.0000 0.0000 24394.6949 -37287.5052 310.0110 -61682.2001 -37109.5427 309.3959 145.7212 170.3423 349896.4070 7.7962 7.7209 PRESSURE: 40288000 -50.2891 336.705 -189.867 336.705 -81.4694 -1.46515 -189.867 -1.46515 658.835 GPRESSURE: 40288000 -70.5691 172.718 -200.313 362.391 68.4283 35.9205 -147.404 175.684 592.084 PRESSAVG: 40288000 -19.2451 -2.26733 -2.22129 -2.26733 59.3702 -5.28884 -2.22129 -5.28884 20.6042 GPRESSAVG: 40288000 -20.8988 -1.83091 -1.82964 -2.41117 59.577 -4.48161 -3.55481 -3.49535 21.5471 TIMING: 40288000 CPU: 14816.6, 0.00939451/step Wall: 14816.6, 0.00939451/step, 25.3443 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40288000 1887.0102 10509.9322 6820.4654 79.2678 -81805.3564 790.7853 0.0000 0.0000 24421.6711 -37296.2244 310.3538 -61717.8956 -37111.4576 309.5506 175.6922 196.6479 350384.9610 20.2431 20.0751 PRESSURE: 40288500 102.917 51.8549 39.8179 51.8549 19.2514 268.096 39.8179 268.096 -284.869 GPRESSURE: 40288500 69.2991 -35.4705 -70.321 84.8578 101.364 154.723 110.603 361.151 -309.321 PRESSAVG: 40288500 44.8548 -1.39605 42.0022 -1.39605 -24.285 12.2554 42.0022 12.2554 -5.62225 GPRESSAVG: 40288500 45.6437 -0.176482 40.2046 -0.429532 -23.0668 11.017 43.3478 9.34306 -4.43443 TIMING: 40288500 CPU: 14821.3, 0.00930936/step Wall: 14821.3, 0.00930936/step, 25.1133 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40288500 1963.5900 10586.3153 6830.5501 84.6600 -81496.1633 679.1777 0.0000 0.0000 24429.4556 -36922.4146 310.4527 -61351.8702 -36755.9045 310.6380 -54.2334 -46.2194 350614.1733 4.9825 6.0475 LDB: ============= START OF LOAD BALANCING ============== 14827.5 LDB: ============== END OF LOAD BALANCING =============== 14827.5 LDB: =============== DONE WITH MIGRATION ================ 14827.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14827.9 LDB: Largest compute 3310 load 0.039853 is 12.1% of average load 0.329193 LDB: Average compute 0.011234 is 3.4% of average load 0.329193 LDB: TIME 14827.9 LOAD: AVG 0.329193 MAX 0.360404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14827.9 LOAD: AVG 0.329193 MAX 0.360404 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14827.9 LOAD: AVG 0.329193 MAX 0.346724 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14827.9 LDB: =============== DONE WITH MIGRATION ================ 14827.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40289000 203.764 144.5 422.687 144.5 189.914 -17.5138 422.687 -17.5138 -158.63 GPRESSURE: 40289000 46.5412 138.563 395.354 45.9117 263.297 245.104 376.235 -133.522 -70.5492 PRESSAVG: 40289000 43.3018 -10.5051 -34.1987 -10.5051 -73.0899 -19.2079 -34.1987 -19.2079 -9.99511 GPRESSAVG: 40289000 42.6668 -11.1625 -34.4416 -9.39574 -73.0119 -20.2818 -33.7299 -17.6789 -9.31692 TIMING: 40289000 CPU: 14826, 0.00932977/step Wall: 14826, 0.00932977/step, 25.1671 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40289000 1935.5698 10572.4788 6888.5196 84.6640 -81411.2521 666.9547 0.0000 0.0000 24384.9059 -36878.1592 309.8866 -61263.0651 -36698.7820 310.9977 78.3495 79.7631 350479.6278 -13.2611 -13.2207 PRESSURE: 40289500 -208.357 56.8732 -58.4889 56.8732 -599.551 32.6546 -58.4889 32.6546 105.095 GPRESSURE: 40289500 -294.117 -16.7961 -158.474 61.2999 -549.783 86.0634 -66.2249 135.263 172.028 PRESSAVG: 40289500 25.0674 -49.8003 30.4469 -49.8003 -10.6518 47.8485 30.4469 47.8485 -14.9927 GPRESSAVG: 40289500 24.0561 -50.1513 30.1301 -50.3992 -10.3126 48.3895 30.3345 47.7485 -14.4429 TIMING: 40289500 CPU: 14830.6, 0.00931507/step Wall: 14830.6, 0.00931507/step, 25.1261 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40289500 1887.8489 10463.0103 6884.6449 83.6380 -81063.9095 372.6580 0.0000 0.0000 24420.6493 -36951.4601 310.3408 -61372.1094 -36765.1789 310.8563 -234.2709 -223.9572 351913.3418 -0.1924 -0.2331 WRITING COORDINATES TO DCD FILE AT STEP 40290000 WRITING COORDINATES TO RESTART FILE AT STEP 40290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40290000 -134.811 -198.184 -376.121 -198.184 346.41 -154.131 -376.121 -154.131 -33.402 GPRESSURE: 40290000 -231.731 -123.583 -341.012 5.50319 457.736 -329.011 -435.127 114.001 -18.5691 PRESSAVG: 40290000 54.5782 -5.08154 -42.9521 -5.08154 -5.55991 -36.6385 -42.9521 -36.6385 6.54672 GPRESSAVG: 40290000 55.0014 -4.93241 -42.3761 -4.03144 -4.59954 -37.428 -42.8738 -37.8841 6.67073 TIMING: 40290000 CPU: 14835.3, 0.0093218/step Wall: 14835.3, 0.0093218/step, 25.143 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40290000 1930.6751 10621.4016 6876.2565 85.9280 -81706.1781 833.4535 0.0000 0.0000 24412.5017 -36945.9617 310.2372 -61358.4633 -36772.6680 311.2089 59.3992 69.1456 349822.8335 18.5217 19.0242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40290000 PRESSURE: 40290500 -415.515 305.366 -395.479 305.366 -266.849 -47.9096 -395.479 -47.9096 -329.63 GPRESSURE: 40290500 -281.012 309.651 -552.613 372.669 -351.454 -36.7142 -181.247 7.82976 -346.044 PRESSAVG: 40290500 -36.2226 -37.0952 34.2939 -37.0952 -2.67562 -67.3588 34.2939 -67.3588 2.8697 GPRESSAVG: 40290500 -36.3787 -36.8912 33.8682 -35.7426 -4.45485 -65.3571 34.1886 -69.4332 2.61935 TIMING: 40290500 CPU: 14839.9, 0.00931865/step Wall: 14839.9, 0.00931865/step, 25.1332 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40290500 1877.2815 10419.0817 6937.3830 78.2852 -81458.1429 552.1688 0.0000 0.0000 24362.6933 -37231.2495 309.6043 -61593.9428 -37054.9339 310.0001 -337.3314 -326.1700 350368.9973 -12.0095 -12.7381 LDB: ============= START OF LOAD BALANCING ============== 14842.4 LDB: ============== END OF LOAD BALANCING =============== 14842.4 LDB: =============== DONE WITH MIGRATION ================ 14842.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14842.8 LDB: Largest compute 1184 load 0.040366 is 12.2% of average load 0.330239 LDB: Average compute 0.011262 is 3.4% of average load 0.330239 LDB: TIME 14842.8 LOAD: AVG 0.330239 MAX 0.358494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14842.8 LOAD: AVG 0.330239 MAX 0.358494 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14842.8 LOAD: AVG 0.330239 MAX 0.347646 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14842.8 LDB: =============== DONE WITH MIGRATION ================ 14842.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40291000 137.188 196.396 -194.74 196.396 608.044 56.5998 -194.74 56.5998 614.906 GPRESSURE: 40291000 157.864 181.505 -192.181 120.976 617.609 45.5007 -238.901 26.2269 644.021 PRESSAVG: 40291000 -3.83998 -11.1039 -15.1757 -11.1039 -2.73861 -29.7488 -15.1757 -29.7488 -18.2074 GPRESSAVG: 40291000 -4.2433 -9.70071 -16.9727 -11.191 -3.29601 -30.9723 -16.3984 -30.0788 -20.5133 TIMING: 40291000 CPU: 14844.6, 0.00929435/step Wall: 14844.6, 0.00929435/step, 25.0663 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40291000 1894.6929 10418.1130 6845.2551 84.7932 -81671.0498 764.8516 0.0000 0.0000 24230.2036 -37433.1403 307.9206 -61663.3439 -37256.1146 308.7216 453.3794 473.1644 350337.9180 -8.2620 -9.3509 PRESSURE: 40291500 -87.5149 357.935 164.946 357.935 -119.396 58.4908 164.946 58.4908 46.9137 GPRESSURE: 40291500 -209.579 246.368 199.273 294.058 -100.479 108.44 3.42995 -56.4275 180.283 PRESSAVG: 40291500 -28.0743 -41.2434 -31.2067 -41.2434 55.6473 74.8612 -31.2067 74.8612 -4.53067 GPRESSAVG: 40291500 -27.2317 -41.7683 -31.4979 -42.1017 56.3621 74.3966 -30.9564 73.8751 -4.10902 TIMING: 40291500 CPU: 14849.3, 0.00933467/step Wall: 14849.3, 0.00933467/step, 25.1738 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40291500 1842.5489 10386.5093 6930.4489 83.7180 -81304.1445 626.2556 0.0000 0.0000 24288.5706 -37146.0932 308.6623 -61434.6638 -36964.2695 308.9317 -53.3325 -43.2584 350335.0267 7.6808 8.3405 PRESSURE: 40292000 -533.451 -3.04173 347.996 -3.04173 210.442 -122.217 347.996 -122.217 554.814 GPRESSURE: 40292000 -553.879 -49.7322 284.595 -34.8186 167.362 -1.03863 492.259 -68.4189 607.78 PRESSAVG: 40292000 0.321312 1.16494 60.7637 1.16494 -17.0593 -18.4049 60.7637 -18.4049 -24.8008 GPRESSAVG: 40292000 1.12317 0.984989 58.1282 3.53617 -16.3846 -20.495 62.2616 -20.0808 -23.1775 TIMING: 40292000 CPU: 14853.9, 0.00934018/step Wall: 14853.9, 0.00934018/step, 25.1873 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40292000 1888.4803 10457.9050 6939.7130 83.6448 -81648.6180 729.0377 0.0000 0.0000 24344.1025 -37205.7348 309.3680 -61549.8372 -37034.5708 309.6820 77.2684 73.7542 349643.1455 -13.8463 -12.8130 LDB: ============= START OF LOAD BALANCING ============== 14857.3 LDB: ============== END OF LOAD BALANCING =============== 14857.3 LDB: =============== DONE WITH MIGRATION ================ 14857.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14857.7 LDB: Largest compute 3020 load 0.043449 is 13.2% of average load 0.329920 LDB: Average compute 0.011290 is 3.4% of average load 0.329920 LDB: TIME 14857.7 LOAD: AVG 0.32992 MAX 0.356699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14857.7 LOAD: AVG 0.32992 MAX 0.356699 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14857.7 LOAD: AVG 0.32992 MAX 0.347647 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14857.7 LDB: =============== DONE WITH MIGRATION ================ 14857.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40292500 -536.884 -41.014 126.445 -41.014 -294.34 -9.0585 126.445 -9.0585 -308.455 GPRESSURE: 40292500 -500.551 2.35818 236.204 -141.97 -329.859 -52.6503 208.89 19.1175 -214.366 PRESSAVG: 40292500 55.3069 -20.5609 -10.5578 -20.5609 7.08586 -3.17747 -10.5578 -3.17747 10.5455 GPRESSAVG: 40292500 55.8478 -19.9324 -9.99871 -21.067 9.57248 -1.54042 -11.7689 -1.95639 9.79027 TIMING: 40292500 CPU: 14858.6, 0.00932572/step Wall: 14858.6, 0.00932572/step, 25.1471 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40292500 1923.7878 10389.6321 6907.9727 94.1077 -81510.0843 397.3705 0.0000 0.0000 24498.8701 -37298.3435 311.3348 -61797.2136 -37114.6873 309.9869 -379.8931 -348.2583 348911.8623 24.3128 25.0702 PRESSURE: 40293000 -146.694 -151.96 -356.551 -151.96 122.522 421.482 -356.551 421.482 -467.507 GPRESSURE: 40293000 -194.281 -124.084 -166.9 -210.827 64.0056 471.801 -324.902 310.175 -216.89 PRESSAVG: 40293000 50.7194 -39.6533 -39.8793 -39.6533 -7.41737 -31.3384 -39.8793 -31.3384 3.78086 GPRESSAVG: 40293000 50.7258 -40.3639 -38.363 -39.0269 -7.75548 -32.7258 -40.042 -31.1841 3.41952 TIMING: 40293000 CPU: 14863.2, 0.00925167/step Wall: 14863.2, 0.00925167/step, 24.9461 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40293000 1901.8503 10383.0925 6844.9762 94.9939 -80957.8441 288.4517 0.0000 0.0000 24276.3420 -37168.1375 308.5069 -61444.4795 -36994.4945 309.5921 -163.8932 -115.7215 351617.8588 15.6943 15.4633 PRESSURE: 40293500 180.2 141.181 -14.5152 141.181 121.762 271.957 -14.5152 271.957 -199.172 GPRESSURE: 40293500 322.148 150.356 25.8412 101.001 28.792 95.9654 19.2018 291.421 -191.598 PRESSAVG: 40293500 26.1426 -30.3285 -32.5877 -30.3285 -47.1542 24.453 -32.5877 24.453 16.5206 GPRESSAVG: 40293500 26.0074 -30.2376 -33.115 -28.742 -47.5904 23.8365 -32.1137 25.7977 15.616 TIMING: 40293500 CPU: 14867.9, 0.00930062/step Wall: 14867.9, 0.00930062/step, 25.0768 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40293500 1892.8720 10419.6961 6845.5612 99.4038 -81407.0092 696.8126 0.0000 0.0000 24036.4545 -37416.2090 305.4584 -61452.6635 -37243.2773 309.3266 34.2631 53.1143 351193.3557 -1.4970 -1.9890 LDB: ============= START OF LOAD BALANCING ============== 14872.2 LDB: ============== END OF LOAD BALANCING =============== 14872.2 LDB: =============== DONE WITH MIGRATION ================ 14872.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14872.6 LDB: Largest compute 1184 load 0.042362 is 12.8% of average load 0.330168 LDB: Average compute 0.011288 is 3.4% of average load 0.330168 LDB: TIME 14872.6 LOAD: AVG 0.330168 MAX 0.36492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14872.6 LOAD: AVG 0.330168 MAX 0.36492 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14872.6 LOAD: AVG 0.330168 MAX 0.347862 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14872.6 LDB: =============== DONE WITH MIGRATION ================ 14872.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40294000 -198.548 -365.263 -372.868 -365.263 -254.983 198.489 -372.868 198.489 146.733 GPRESSURE: 40294000 -202.184 -461.118 -322.359 -452.64 -166.755 100.833 -450.587 91.0207 99.9351 PRESSAVG: 40294000 43.2125 37.834 -65.55 37.834 -39.5044 -6.8056 -65.55 -6.8056 -7.79801 GPRESSAVG: 40294000 43.6081 38.7338 -66.5759 34.9934 -40.3358 -6.59486 -65.6065 -7.57376 -8.08007 TIMING: 40294000 CPU: 14872.5, 0.00933314/step Wall: 14872.5, 0.00933314/step, 25.1632 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40294000 1875.3229 10546.9986 6868.4049 95.7963 -81863.6465 652.6454 0.0000 0.0000 24286.1623 -37538.3161 308.6317 -61824.4784 -37363.1077 309.0810 -102.2662 -89.6679 350586.7190 -1.3633 -1.6026 PRESSURE: 40294500 430.942 97.2255 -246.269 97.2255 -171.95 139.194 -246.269 139.194 569.399 GPRESSURE: 40294500 448.093 131.286 -164.767 54.112 -35.1435 32.6717 -377.687 135.859 457.018 PRESSAVG: 40294500 66.9282 -11.4471 9.10737 -11.4471 -15.9757 23.0652 9.10737 23.0652 -15.8807 GPRESSAVG: 40294500 66.2038 -12.8616 7.83025 -10.6831 -15.7946 23.5725 10.523 22.888 -16.4756 TIMING: 40294500 CPU: 14877.2, 0.00930333/step Wall: 14877.2, 0.00930333/step, 25.0815 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40294500 1929.4996 10584.0564 6818.7191 86.1979 -81753.9304 841.8658 0.0000 0.0000 24365.5901 -37128.0013 309.6411 -61493.5914 -36954.2430 309.3267 276.1303 289.9891 349372.7075 11.6906 11.3112 PRESSURE: 40295000 169.447 364.436 -22.7599 364.436 778.487 632.226 -22.7599 632.226 444.084 GPRESSURE: 40295000 259.476 214.925 -48.6708 138.877 758.949 794.699 -43.3695 460.964 437.25 PRESSAVG: 40295000 16.306 19.8845 27.2349 19.8845 -14.6887 40.501 27.235 40.501 -4.72089 GPRESSAVG: 40295000 18.6302 20.8061 25.7572 21.0321 -16.1139 40.6923 27.7403 41.0211 -5.41664 TIMING: 40295000 CPU: 14881.8, 0.00928867/step Wall: 14881.8, 0.00928867/step, 25.0407 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40295000 1898.3560 10467.6093 6831.7589 82.0944 -81208.0134 467.9676 0.0000 0.0000 24508.1084 -36952.1189 311.4522 -61460.2273 -36775.2693 311.4141 464.0058 485.2247 348736.4023 -1.0345 -0.9668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40295000 WRITING COORDINATES TO DCD FILE AT STEP 40295000 WRITING COORDINATES TO RESTART FILE AT STEP 40295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40295000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14887.1 LDB: ============== END OF LOAD BALANCING =============== 14887.1 LDB: =============== DONE WITH MIGRATION ================ 14887.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14887.5 LDB: Largest compute 454 load 0.042835 is 13.0% of average load 0.329939 LDB: Average compute 0.011283 is 3.4% of average load 0.329939 LDB: TIME 14887.5 LOAD: AVG 0.329939 MAX 0.357139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14887.5 LOAD: AVG 0.329939 MAX 0.357139 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14887.5 LOAD: AVG 0.329939 MAX 0.347576 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14887.5 LDB: =============== DONE WITH MIGRATION ================ 14887.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40295500 -82.7104 24.4011 362.69 24.4011 524.285 382.808 362.69 382.808 -36.0543 GPRESSURE: 40295500 8.06488 11.723 308.374 45.5135 338.49 341.055 286.223 251.94 123.551 PRESSAVG: 40295500 -49.1754 -25.5186 -6.54454 -25.5186 56.6566 46.7935 -6.54454 46.7935 41.9099 GPRESSAVG: 40295500 -49.8294 -26.6795 -4.9099 -25.4921 55.7071 45.9756 -7.26073 44.8845 43.1064 TIMING: 40295500 CPU: 14886.5, 0.00932706/step Wall: 14886.5, 0.00932706/step, 25.1429 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40295500 1891.9367 10413.2884 6836.5012 109.7468 -81594.5290 595.4903 0.0000 0.0000 24646.8754 -37100.6902 313.2157 -61747.5656 -36917.9192 310.0642 135.1736 156.7021 349698.4396 16.4637 16.3280 PRESSURE: 40296000 -220.514 283.156 -54.6217 283.156 -138.583 -246.846 -54.6217 -246.846 -534.01 GPRESSURE: 40296000 -225.008 220.592 -97.7718 311.98 -55.634 -327.408 20.4321 -360.511 -561.778 PRESSAVG: 40296000 -8.16308 -10.986 -17.3567 -10.986 28.851 103.561 -17.3567 103.561 5.75237 GPRESSAVG: 40296000 -7.696 -12.4985 -16.9585 -10.6957 29.8092 102.274 -16.4543 106.502 5.36712 TIMING: 40296000 CPU: 14891.1, 0.00926813/step Wall: 14891.1, 0.00926813/step, 24.9827 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40296000 1938.8723 10394.2614 6830.7273 94.7848 -81298.9371 465.5930 0.0000 0.0000 24520.2236 -37054.4747 311.6062 -61574.6983 -36869.8621 310.5721 -297.7023 -280.8068 350893.7234 8.8134 9.1601 PRESSURE: 40296500 -375.544 -209.401 -17.7789 -209.401 -244.691 -25.278 -17.7789 -25.278 -147.636 GPRESSURE: 40296500 -308.306 -362.356 139.516 35.2433 -304.325 59.2179 -94.0687 -73.2043 -130.727 PRESSAVG: 40296500 -0.811935 -6.0458 24.7344 -6.0458 -2.96668 46.0735 24.7344 46.0735 6.85743 GPRESSAVG: 40296500 -0.255483 -6.27016 23.7295 -5.36287 -6.15394 47.3166 26.8051 42.3568 5.72624 TIMING: 40296500 CPU: 14895.8, 0.00927703/step Wall: 14895.8, 0.00927703/step, 25.0055 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40296500 1878.9682 10557.8936 6893.3104 85.9673 -81283.5514 440.7964 0.0000 0.0000 24372.7001 -37053.9153 309.7314 -61426.6154 -36881.1758 310.5903 -255.9568 -247.7857 349563.7044 1.0263 -0.2277 LDB: ============= START OF LOAD BALANCING ============== 14901.9 LDB: ============== END OF LOAD BALANCING =============== 14901.9 LDB: =============== DONE WITH MIGRATION ================ 14901.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14902.3 LDB: Largest compute 1184 load 0.040150 is 12.2% of average load 0.328960 LDB: Average compute 0.011227 is 3.4% of average load 0.328960 LDB: TIME 14902.3 LOAD: AVG 0.32896 MAX 0.353647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14902.3 LOAD: AVG 0.32896 MAX 0.353647 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14902.3 LOAD: AVG 0.32896 MAX 0.346841 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14902.3 LDB: =============== DONE WITH MIGRATION ================ 14902.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40297000 52.6235 158.725 -140.852 158.725 -358.287 -34.3342 -140.852 -34.3342 212.541 GPRESSURE: 40297000 24.9728 62.9995 -110.965 87.0161 -293.579 -127.988 -173.952 162.542 219.612 PRESSAVG: 40297000 24.9654 -5.08441 -6.66783 -5.08441 -23.4759 -22.6028 -6.66783 -22.6028 -5.8772 GPRESSAVG: 40297000 23.042 -4.5453 -4.89935 -5.27133 -21.9458 -21.9145 -7.6251 -20.6509 -6.9203 TIMING: 40297000 CPU: 14900.4, 0.00930511/step Wall: 14900.4, 0.00930511/step, 25.0799 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40297000 1943.0756 10484.1982 6846.0724 91.4781 -81276.7143 556.1330 0.0000 0.0000 24442.8300 -36912.9270 310.6227 -61355.7570 -36732.4372 310.7410 -31.0407 -16.3315 351038.5322 -1.4625 -1.9414 PRESSURE: 40297500 700.669 106.032 -138.493 106.032 168.286 125.27 -138.493 125.27 173.549 GPRESSURE: 40297500 550.84 148.134 -193.445 -127.569 160.116 71.8494 -52.8857 5.21529 392.978 PRESSAVG: 40297500 7.26251 13.4889 -19.0901 13.4889 -37.524 19.9629 -19.0901 19.9629 16.4023 GPRESSAVG: 40297500 7.18896 13.0668 -20.6901 14.953 -38.4438 18.4627 -17.8353 20.5554 19.0026 TIMING: 40297500 CPU: 14905.1, 0.0092941/step Wall: 14905.1, 0.0092941/step, 25.0489 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40297500 1868.4123 10481.2145 6876.4633 97.6706 -81371.6102 592.8618 0.0000 0.0000 24467.6490 -36987.3386 310.9381 -61454.9876 -36805.7072 310.8585 347.5012 367.9779 350977.0065 -4.6197 -4.0841 PRESSURE: 40298000 175.259 61.8725 339.846 61.8725 -197.176 72.5015 339.846 72.5015 336.873 GPRESSURE: 40298000 211.882 -94.5804 358.518 42.2703 -107.486 210.506 305.184 -77.2531 228.394 PRESSAVG: 40298000 -3.1454 -29.1703 -59.2123 -29.1703 -24.3812 25.3859 -59.2123 25.3859 -8.11772 GPRESSAVG: 40298000 -2.86097 -28.5812 -58.9476 -29.6062 -22.6787 25.2406 -61.2347 22.7347 -10.0939 TIMING: 40298000 CPU: 14909.8, 0.0094142/step Wall: 14909.8, 0.0094142/step, 25.3713 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40298000 1908.8040 10476.5432 6864.9604 88.0467 -81545.4187 464.8171 0.0000 0.0000 24611.0158 -37131.2314 312.7600 -61742.2472 -36946.7522 310.2792 104.9855 110.9300 349235.5986 -11.8814 -11.8778 PRESSURE: 40298500 -70.3097 -8.06664 76.4089 -8.06664 -4.02987 104.344 76.4089 104.344 -306.7 GPRESSURE: 40298500 -91.8946 49.3001 134.401 -99.936 143.17 196.239 200.57 106.509 -349.552 PRESSAVG: 40298500 -7.50071 29.2878 -97.7073 29.2878 -12.2101 33.1287 -97.7073 33.1287 3.14544 GPRESSAVG: 40298500 -7.63424 28.1801 -97.6589 28.8249 -10.7477 30.9912 -96.5483 32.7218 3.96367 TIMING: 40298500 CPU: 14914.4, 0.00932938/step Wall: 14914.4, 0.00932938/step, 25.1414 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40298500 1888.2623 10450.8600 6853.0589 90.4491 -81674.3640 700.8984 0.0000 0.0000 24454.7994 -37236.0359 310.7748 -61690.8353 -37054.0589 310.4801 -127.0132 -99.4254 350855.4490 -5.5218 -4.8061 LDB: ============= START OF LOAD BALANCING ============== 14916.9 LDB: ============== END OF LOAD BALANCING =============== 14916.9 LDB: =============== DONE WITH MIGRATION ================ 14916.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14917.3 LDB: Largest compute 1184 load 0.042225 is 12.8% of average load 0.329393 LDB: Average compute 0.011231 is 3.4% of average load 0.329393 LDB: TIME 14917.3 LOAD: AVG 0.329393 MAX 0.354849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14917.3 LOAD: AVG 0.329393 MAX 0.354849 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14917.3 LOAD: AVG 0.329393 MAX 0.347113 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14917.3 LDB: =============== DONE WITH MIGRATION ================ 14917.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40299000 -699.313 -444.311 -63.8558 -444.311 -185.556 -86.0139 -63.8558 -86.0139 -263.652 GPRESSURE: 40299000 -608.728 -391.791 40.954 -439.919 -127.429 -26.5927 10.7775 47.3844 -321.397 PRESSAVG: 40299000 -8.31059 -21.277 -45.2987 -21.277 51.619 -31.6302 -45.2987 -31.6302 -25.6953 GPRESSAVG: 40299000 -7.41105 -21.0306 -46.8769 -22.8143 51.8453 -30.8366 -43.952 -31.7689 -25.2526 TIMING: 40299000 CPU: 14919.1, 0.00924214/step Wall: 14919.1, 0.00924214/step, 24.905 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40299000 1876.2571 10292.9347 6907.1486 87.0763 -81312.2555 515.7436 0.0000 0.0000 24518.7872 -37114.3080 311.5879 -61633.0953 -36918.0744 309.5910 -382.8405 -352.5182 350093.4884 5.8710 6.3939 PRESSURE: 40299500 -165.719 -217.737 -681.859 -217.737 199.112 -52.3801 -681.859 -52.3801 -33.3137 GPRESSURE: 40299500 -44.5279 -100.963 -541.579 -201.439 101.53 -55.5083 -528.294 -78.1698 41.7887 PRESSAVG: 40299500 -35.8697 -63.805 27.1776 -63.805 57.779 21.4744 27.1776 21.4744 12.8481 GPRESSAVG: 40299500 -36.4522 -64.0692 28.4204 -64.6565 58.4172 20.9977 26.9939 22.0519 12.3023 TIMING: 40299500 CPU: 14923.7, 0.00928198/step Wall: 14923.7, 0.00928198/step, 25.0111 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40299500 1911.3044 10465.9662 6844.4064 94.6385 -81188.6354 581.6454 0.0000 0.0000 24250.4529 -37040.2215 308.1779 -61290.6744 -36857.5326 310.4660 0.0267 32.9302 349296.2859 11.5858 11.4224 WRITING COORDINATES TO DCD FILE AT STEP 40300000 WRITING COORDINATES TO RESTART FILE AT STEP 40300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40300000 12.9016 -23.6085 35.3736 -23.6085 -57.1394 114.279 35.3736 114.279 -94.8155 GPRESSURE: 40300000 4.4059 82.9723 -41.4321 117.906 28.7931 215.115 -40.8185 154.872 -109.086 PRESSAVG: 40300000 97.5393 -52.4184 -18.0775 -52.4184 -11.1654 10.5727 -18.0775 10.5727 12.3321 GPRESSAVG: 40300000 97.4051 -53.2815 -18.5751 -50.9383 -12.9548 11.3906 -19.8729 9.36023 11.6131 TIMING: 40300000 CPU: 14928.3, 0.00925336/step Wall: 14928.3, 0.00925336/step, 24.9327 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40300000 1901.2731 10464.9105 6897.0056 96.6713 -81315.8476 622.8385 0.0000 0.0000 24377.3870 -36955.7616 309.7910 -61333.1486 -36781.8089 311.2946 -46.3511 -25.2955 350494.5209 32.9020 32.0212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40300000 LDB: ============= START OF LOAD BALANCING ============== 14931.7 LDB: ============== END OF LOAD BALANCING =============== 14931.7 LDB: =============== DONE WITH MIGRATION ================ 14931.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14932.1 LDB: Largest compute 1184 load 0.043896 is 13.3% of average load 0.330358 LDB: Average compute 0.011259 is 3.4% of average load 0.330358 LDB: TIME 14932.1 LOAD: AVG 0.330358 MAX 0.359551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14932.1 LOAD: AVG 0.330358 MAX 0.359551 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14932.1 LOAD: AVG 0.330358 MAX 0.34652 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14932.1 LDB: =============== DONE WITH MIGRATION ================ 14932.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40300500 0.723183 -112.532 -31.1672 -112.532 305.757 -270.257 -31.1672 -270.257 88.8297 GPRESSURE: 40300500 60.8952 -63.4507 -1.68152 14.9763 350.805 -291.148 -133.384 -177.568 21.8091 PRESSAVG: 40300500 -36.0759 -15.9586 -62.5576 -15.9586 4.15658 -7.0757 -62.5576 -7.0757 3.80734 GPRESSAVG: 40300500 -36.9732 -13.196 -62.6848 -16.4442 5.3458 -5.23007 -61.7783 -7.28633 3.59601 TIMING: 40300500 CPU: 14933, 0.00933049/step Wall: 14933, 0.00933049/step, 25.1392 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40300500 1973.5061 10452.7695 6890.5411 95.2466 -81443.0304 636.0595 0.0000 0.0000 24409.7690 -36985.1385 310.2025 -61394.9075 -36812.0298 311.5354 131.7699 144.5030 349733.3490 -9.3707 -9.3438 PRESSURE: 40301000 158.55 12.425 -79.0349 12.425 -0.0834997 -344.799 -79.0349 -344.799 889.418 GPRESSURE: 40301000 270.993 -0.789112 28.2802 -168.764 12.4891 -180.315 -244.548 -369.043 833.49 PRESSAVG: 40301000 -67.138 -54.9836 -23.6096 -54.9836 70.8043 22.7316 -23.6096 22.7316 12.6101 GPRESSAVG: 40301000 -69.7927 -55.4679 -22.7795 -53.2145 70.4267 20.3102 -24.8388 23.6457 12.079 TIMING: 40301000 CPU: 14937.6, 0.00927135/step Wall: 14937.6, 0.00927135/step, 24.9786 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40301000 1857.4278 10411.7369 6852.6106 82.2676 -81363.2336 683.0151 0.0000 0.0000 24463.9355 -37012.2401 310.8909 -61476.1756 -36827.9272 310.7143 349.2946 372.3239 351903.6233 5.4255 4.2376 PRESSURE: 40301500 -176.776 -124.208 -223.844 -124.208 258.827 -23.2796 -223.844 -23.2796 -913.263 GPRESSURE: 40301500 -268.407 -239.167 -177.819 -75.8744 346.409 99.5777 -345.697 -185.339 -888.182 PRESSAVG: 40301500 -94.1469 -55.8721 16.5079 -55.8721 20.4504 -15.0896 16.5079 -15.0896 -27.0121 GPRESSAVG: 40301500 -94.1591 -55.118 15.2188 -58.2229 20.8753 -14.7075 16.7027 -13.9995 -26.9412 TIMING: 40301500 CPU: 14942.2, 0.009212/step Wall: 14942.2, 0.009212/step, 24.8174 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40301500 1959.6331 10437.6234 6834.9127 90.1823 -81081.9334 445.9948 0.0000 0.0000 24518.1375 -36795.4497 311.5797 -61313.5872 -36626.3035 310.9449 -277.0706 -270.0601 351520.7142 -33.5696 -33.4083 LDB: ============= START OF LOAD BALANCING ============== 14946.5 LDB: ============== END OF LOAD BALANCING =============== 14946.5 LDB: =============== DONE WITH MIGRATION ================ 14946.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14946.9 LDB: Largest compute 3084 load 0.043244 is 13.2% of average load 0.328651 LDB: Average compute 0.011261 is 3.4% of average load 0.328651 LDB: TIME 14946.9 LOAD: AVG 0.328651 MAX 0.362591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14946.9 LOAD: AVG 0.328651 MAX 0.362591 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14946.9 LOAD: AVG 0.328651 MAX 0.346354 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14946.9 LDB: =============== DONE WITH MIGRATION ================ 14946.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40302000 -453.017 12.2939 69.6733 12.2939 -100.026 108.918 69.6733 108.918 149.212 GPRESSURE: 40302000 -447.217 -25.1374 -18.1932 39.28 -67.661 222.751 -143.636 127.495 153.415 PRESSAVG: 40302000 -25.7238 -36.4396 -2.6137 -36.4396 -21.7292 -3.35556 -2.6137 -3.35556 -18.6354 GPRESSAVG: 40302000 -25.0652 -37.1694 -2.2492 -37.7702 -22.7705 -3.77616 -2.12109 -3.00291 -18.4806 TIMING: 40302000 CPU: 14946.9, 0.00929464/step Wall: 14946.9, 0.00929464/step, 25.0387 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40302000 1902.0952 10477.4444 6872.0456 106.3983 -81044.4866 454.5764 0.0000 0.0000 24220.3373 -37011.5894 307.7952 -61231.9267 -36842.0969 311.1543 -134.6102 -120.4879 351180.7589 -22.0294 -22.1054 PRESSURE: 40302500 -442.919 254.835 237.692 254.835 -760.119 -95.6847 237.692 -95.6847 -673.159 GPRESSURE: 40302500 -348.13 287.093 169.853 161.306 -799.881 -91.0068 188.472 61.065 -654.197 PRESSAVG: 40302500 34.6249 1.39435 -22.065 1.39435 13.4519 -90.1246 -22.065 -90.1246 9.87106 GPRESSAVG: 40302500 33.2249 0.215264 -22.4739 1.7341 11.875 -90.5517 -20.6451 -91.3191 9.56728 TIMING: 40302500 CPU: 14951.5, 0.00923531/step Wall: 14951.5, 0.00923531/step, 24.8776 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40302500 1982.8357 10449.2646 6812.1376 96.6162 -81354.5977 371.9264 0.0000 0.0000 24451.5697 -37190.2476 310.7337 -61641.8173 -37009.9921 310.5229 -625.3990 -600.7358 350923.8428 19.3159 18.2224 PRESSURE: 40303000 -526.617 103.095 -172.506 103.095 -940.947 75.9298 -172.506 75.9298 -503.595 GPRESSURE: 40303000 -364.294 280.592 -118.221 275.32 -975.379 71.7784 -61.1911 157.185 -556.482 PRESSAVG: 40303000 52.6306 45.5792 -17.8729 45.5792 -53.9515 -6.14076 -17.8729 -6.14076 -2.7016 GPRESSAVG: 40303000 51.9292 45.3125 -16.5918 45.6598 -53.8004 -2.32777 -17.4 -6.88027 -3.25028 TIMING: 40303000 CPU: 14956.1, 0.00928417/step Wall: 14956.1, 0.00928417/step, 25.0079 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40303000 1924.1627 10434.6009 6868.2926 80.4067 -81371.7327 647.2395 0.0000 0.0000 24462.7110 -36954.3193 310.8753 -61417.0303 -36778.3937 309.6893 -657.0527 -632.0514 351652.3302 -1.3408 -1.7071 LDB: ============= START OF LOAD BALANCING ============== 14961.4 LDB: ============== END OF LOAD BALANCING =============== 14961.4 LDB: =============== DONE WITH MIGRATION ================ 14961.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14961.8 LDB: Largest compute 1184 load 0.041818 is 12.7% of average load 0.328479 LDB: Average compute 0.011231 is 3.4% of average load 0.328479 LDB: TIME 14961.8 LOAD: AVG 0.328479 MAX 0.353508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14961.8 LOAD: AVG 0.328479 MAX 0.353508 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14961.8 LOAD: AVG 0.328479 MAX 0.346153 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14961.8 LDB: =============== DONE WITH MIGRATION ================ 14961.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40303500 297.624 -325.464 -141.999 -325.464 92.0177 203.82 -141.999 203.82 -240.509 GPRESSURE: 40303500 279.387 -62.4801 -66.0728 -205.898 23.5132 137.45 -205.051 264.4 -89.6042 PRESSAVG: 40303500 14.2369 -4.89155 5.50097 -4.89155 -10.118 -18.4471 5.50097 -18.4471 17.1694 GPRESSAVG: 40303500 12.7097 -5.37514 6.25602 -5.8063 -9.00535 -17.0223 4.00453 -18.3676 17.2857 TIMING: 40303500 CPU: 14960.8, 0.00929412/step Wall: 14960.8, 0.00929412/step, 25.0335 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40303500 1882.6395 10594.2652 6816.9537 88.9401 -81495.3277 648.4081 0.0000 0.0000 24581.3276 -36882.7936 312.3827 -61464.1212 -36697.6505 310.7958 49.7108 71.0987 350885.6943 7.0961 6.9967 PRESSURE: 40304000 116.081 50.7969 -361.49 50.7969 327.945 -60.5336 -361.49 -60.5336 -614.369 GPRESSURE: 40304000 12.7529 110.51 -346.006 -114.337 367.395 -67.8929 -208.203 -196.208 -417.261 PRESSAVG: 40304000 13.1078 15.0812 -38.1586 15.0812 -11.3428 -34.0338 -38.1586 -34.0338 4.80286 GPRESSAVG: 40304000 12.9245 10.9311 -38.5755 14.8288 -11.3274 -35.8928 -38.2207 -34.4542 4.11828 TIMING: 40304000 CPU: 14965.4, 0.00926759/step Wall: 14965.4, 0.00926759/step, 24.9607 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40304000 1919.3429 10386.3561 6864.8417 84.8482 -81413.0458 629.5493 0.0000 0.0000 24295.2122 -37232.8954 308.7467 -61528.1076 -37050.1560 309.9422 -56.7810 -12.3709 351482.5954 2.1893 1.9051 PRESSURE: 40304500 241.142 106.299 55.192 106.299 171.552 -22.1443 55.192 -22.1443 313.771 GPRESSURE: 40304500 81.482 29.5009 72.2435 91.0547 233.932 -96.6783 117.791 34.1847 383.848 PRESSAVG: 40304500 19.9328 -21.5749 -57.1085 -21.5749 3.48051 -5.22085 -57.1085 -5.22085 -9.67865 GPRESSAVG: 40304500 18.8485 -19.8752 -57.4632 -22.5334 3.18265 -7.08166 -57.9717 -2.57064 -8.72278 TIMING: 40304500 CPU: 14970, 0.00924464/step Wall: 14970, 0.00924464/step, 24.8976 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40304500 1905.6610 10584.2758 6838.5660 86.5162 -81666.0741 759.5528 0.0000 0.0000 24557.6110 -36933.8913 312.0813 -61491.5024 -36759.1144 310.2156 242.1548 233.0875 350623.4808 4.5782 4.4361 LDB: ============= START OF LOAD BALANCING ============== 14976.2 LDB: ============== END OF LOAD BALANCING =============== 14976.2 LDB: =============== DONE WITH MIGRATION ================ 14976.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14976.6 LDB: Largest compute 1184 load 0.040645 is 12.4% of average load 0.327635 LDB: Average compute 0.011222 is 3.4% of average load 0.327635 LDB: TIME 14976.6 LOAD: AVG 0.327635 MAX 0.353574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14976.6 LOAD: AVG 0.327635 MAX 0.353574 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14976.6 LOAD: AVG 0.327635 MAX 0.345239 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14976.6 LDB: =============== DONE WITH MIGRATION ================ 14976.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40305000 WRITING COORDINATES TO RESTART FILE AT STEP 40305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40305000 75.5481 97.0355 -9.60812 97.0355 -113.533 185.056 -9.60812 185.056 122.759 GPRESSURE: 40305000 54.5146 221.761 95.7845 159.284 18.2101 239.181 80.5886 161.785 57.6426 PRESSAVG: 40305000 -26.4248 -39.2316 -1.31607 -39.2316 -22.5477 -45.999 -1.31607 -45.999 15.494 GPRESSAVG: 40305000 -25.7494 -38.3471 -0.162997 -37.1819 -22.7619 -45.0732 -2.59775 -47.1945 15.4438 TIMING: 40305000 CPU: 14974.7, 0.00931565/step Wall: 14974.7, 0.00931565/step, 25.0876 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40305000 1927.3528 10427.5523 6835.0184 86.1859 -80980.2945 372.4987 0.0000 0.0000 24456.2047 -36875.4818 310.7926 -61331.6865 -36697.9868 311.2432 28.2579 43.4558 352516.5326 -11.1595 -11.0225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40305000 PRESSURE: 40305500 287.105 -209.564 -192.955 -209.564 398.639 -123.627 -192.955 -123.627 -171.542 GPRESSURE: 40305500 354.827 -247.283 -200.072 -150.588 221.949 -41.1362 -175.61 -146.32 -0.322754 PRESSAVG: 40305500 -51.5285 21.8558 -39.1298 21.8558 2.26796 -29.6302 -39.1298 -29.6302 -4.13919 GPRESSAVG: 40305500 -50.8144 22.0057 -40.0455 21.8885 1.73456 -28.5917 -38.7103 -30.4871 -3.33677 TIMING: 40305500 CPU: 14979.3, 0.00923065/step Wall: 14979.3, 0.00923066/step, 24.8574 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40305500 1905.7284 10452.3108 6893.7248 96.6535 -81320.2825 581.0977 0.0000 0.0000 24505.9343 -36884.8331 311.4246 -61390.7674 -36713.1546 311.2045 171.4009 192.1508 351213.9593 -17.7999 -17.4722 PRESSURE: 40306000 82.2314 127.97 -27.4999 127.97 -250.164 -302.819 -27.4999 -302.819 -295.159 GPRESSURE: 40306000 -32.0101 136.882 -146.989 111.019 -46.0288 -396.04 22.1849 -316.484 -374.01 PRESSAVG: 40306000 -0.202618 -29.9465 11.863 -29.9465 22.7711 -36.3333 11.863 -36.3333 9.87464 GPRESSAVG: 40306000 -1.24672 -29.9281 10.9131 -30.3487 23.4479 -35.7893 13.3059 -37.9904 10.1325 TIMING: 40306000 CPU: 14983.9, 0.00923953/step Wall: 14983.9, 0.00923953/step, 24.88 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40306000 1885.8062 10490.0726 6910.8060 92.5095 -81254.2476 445.2797 0.0000 0.0000 24627.9330 -36801.8408 312.9750 -61429.7737 -36621.4678 311.7306 -154.3639 -150.6828 351133.2695 10.8144 10.7779 PRESSURE: 40306500 -782.413 -253.757 116.641 -253.757 163.075 145.275 116.641 145.275 462.337 GPRESSURE: 40306500 -557.566 -255.238 96.2505 -44.4004 53.8661 288.038 115.548 215.436 376.358 PRESSAVG: 40306500 -22.2035 -61.0245 -50.7132 -61.0245 6.79034 -41.7904 -50.7132 -41.7904 -4.352 GPRESSAVG: 40306500 -23.0602 -61.605 -50.1558 -61.3288 5.43963 -40.3644 -48.7484 -41.4118 -5.20388 TIMING: 40306500 CPU: 14988.6, 0.00928155/step Wall: 14988.6, 0.00928155/step, 24.9919 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40306500 1930.4893 10585.9992 6848.0047 87.8265 -81297.4916 537.9131 0.0000 0.0000 24708.9728 -36598.2859 314.0048 -61307.2586 -36418.3043 312.1787 -52.3336 -42.4470 351032.2259 -6.5884 -7.6081 LDB: ============= START OF LOAD BALANCING ============== 14991 LDB: ============== END OF LOAD BALANCING =============== 14991 LDB: =============== DONE WITH MIGRATION ================ 14991 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14991.4 LDB: Largest compute 454 load 0.041290 is 12.5% of average load 0.329306 LDB: Average compute 0.011257 is 3.4% of average load 0.329306 LDB: TIME 14991.4 LOAD: AVG 0.329306 MAX 0.35903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 14991.4 LOAD: AVG 0.329306 MAX 0.35903 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 14991.4 LOAD: AVG 0.329306 MAX 0.347201 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 14991.4 LDB: =============== DONE WITH MIGRATION ================ 14991.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40307000 14.2196 -130.27 -488.542 -130.27 561.055 26.8251 -488.542 26.8251 164.83 GPRESSURE: 40307000 46.3995 50.5675 -401.924 -25.7336 717.799 3.82376 -468.341 4.07726 160.802 PRESSAVG: 40307000 -4.06893 -54.5628 -18.8989 -54.5628 8.59362 -65.5808 -18.8989 -65.5808 15.7457 GPRESSAVG: 40307000 -4.08842 -54.1813 -18.6653 -55.0302 9.57902 -67.9496 -19.4642 -68.1514 18.0695 TIMING: 40307000 CPU: 14993.3, 0.00936096/step Wall: 14993.3, 0.00936096/step, 25.2044 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40307000 1895.7002 10515.1278 6896.0967 96.4479 -81569.4737 927.7867 0.0000 0.0000 24281.6352 -36956.6792 308.5742 -61238.3144 -36777.2416 311.6547 246.7018 308.3335 349924.4215 6.7568 7.8534 PRESSURE: 40307500 -427.177 104.586 -98.4426 104.586 -704.959 130.662 -98.4426 130.662 611.039 GPRESSURE: 40307500 -415.387 11.1106 -30.1512 39.5077 -627.669 197.12 -253.982 304.204 537.946 PRESSAVG: 40307500 25.0606 28.5201 -20.6288 28.5201 -40.6112 -40.0811 -20.6288 -40.0811 -9.50526 GPRESSAVG: 40307500 26.4091 30.8569 -21.753 29.4898 -42.1101 -38.9614 -20.4353 -38.4231 -8.63669 TIMING: 40307500 CPU: 14997.9, 0.00939422/step Wall: 14997.9, 0.00939422/step, 25.2926 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40307500 1947.6867 10470.2448 6870.4230 94.3468 -81406.4780 542.3098 0.0000 0.0000 24358.3170 -37123.1499 309.5487 -61481.4670 -36949.2291 309.9372 -173.6987 -168.3696 350119.1003 -8.3520 -8.1126 PRESSURE: 40308000 10.5424 -169.904 -255.812 -169.904 -398.273 14.8172 -255.812 14.8172 11.7365 GPRESSURE: 40308000 11.3443 -66.5676 -173.83 -26.5518 -421.211 29.9004 -239.549 -114.713 92.2538 PRESSAVG: 40308000 -12.1501 -25.1891 7.17566 -25.1891 -8.70084 -30.7344 7.17566 -30.7344 -6.45881 GPRESSAVG: 40308000 -11.0569 -27.0291 6.63947 -25.4382 -9.62359 -30.2459 7.36928 -31.1259 -7.74174 TIMING: 40308000 CPU: 15002.6, 0.0093206/step Wall: 15002.6, 0.0093206/step, 25.0931 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40308000 1884.4078 10358.5379 6898.9174 84.7166 -81428.5340 616.6157 0.0000 0.0000 24441.0458 -37144.2929 310.6000 -61585.3386 -36961.0877 310.3392 -125.3315 -105.8710 349855.8662 -9.1033 -9.4741 LDB: ============= START OF LOAD BALANCING ============== 15006 LDB: ============== END OF LOAD BALANCING =============== 15006 LDB: =============== DONE WITH MIGRATION ================ 15006 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15006.4 LDB: Largest compute 1184 load 0.044602 is 13.6% of average load 0.329146 LDB: Average compute 0.011245 is 3.4% of average load 0.329146 LDB: TIME 15006.4 LOAD: AVG 0.329146 MAX 0.356392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15006.4 LOAD: AVG 0.329146 MAX 0.356392 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15006.4 LOAD: AVG 0.329146 MAX 0.34683 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15006.4 LDB: =============== DONE WITH MIGRATION ================ 15006.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40308500 106.626 88.5162 -135.661 88.5162 114.567 -137.884 -135.661 -137.884 80.9698 GPRESSURE: 40308500 108.277 151.007 -51.3505 55.2748 182.518 -103.272 12.9636 -105.072 198.003 PRESSAVG: 40308500 -20.1885 32.1224 -11.7918 32.1224 25.2339 10.1208 -11.7918 10.1208 -11.526 GPRESSAVG: 40308500 -18.2152 33.4442 -10.3823 31.804 24.2293 8.84792 -12.5844 8.62183 -11.029 TIMING: 40308500 CPU: 15007.3, 0.00934938/step Wall: 15007.3, 0.00934938/step, 25.1693 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40308500 1879.6247 10447.0605 6825.7916 96.0803 -81716.1232 794.3011 0.0000 0.0000 24585.5855 -37087.6795 312.4368 -61673.2650 -36907.1523 309.6293 100.7211 162.9327 351028.1868 -2.1602 -1.6716 PRESSURE: 40309000 99.5833 288.203 -101.068 288.203 351.067 42.4741 -101.068 42.4741 319.717 GPRESSURE: 40309000 170.456 214.139 -93.7964 423.262 217.835 80.9474 -163.251 -119.405 512.489 PRESSAVG: 40309000 -18.3862 11.5725 5.57514 11.5725 30.6625 -4.60316 5.57514 -4.60316 3.27951 GPRESSAVG: 40309000 -19.7531 10.3161 6.5114 11.9079 31.9729 -3.75605 7.35734 -6.19455 3.46547 TIMING: 40309000 CPU: 15012, 0.00934381/step Wall: 15012, 0.00934381/step, 25.153 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40309000 1867.4124 10560.1625 6887.8404 90.6832 -81295.6587 666.9250 0.0000 0.0000 24513.9461 -36708.6891 311.5264 -61222.6352 -36529.7046 311.4235 256.7891 300.2601 351811.7630 5.1853 5.2284 PRESSURE: 40309500 -91.2591 248.868 -414.55 248.868 -372.34 -249.076 -414.55 -249.076 -35.5927 GPRESSURE: 40309500 -20.3374 198.463 -381.51 229.417 -399.126 -89.1009 -221.021 -186.014 -14.3845 PRESSAVG: 40309500 -29.4575 66.7744 0.160164 66.7744 22.1679 45.6464 0.160164 45.6464 4.06365 GPRESSAVG: 40309500 -30.3471 66.2812 0.712441 66.8075 21.9898 45.8998 -1.27888 46.2285 5.15906 TIMING: 40309500 CPU: 15016.6, 0.00926964/step Wall: 15016.6, 0.00926964/step, 24.9521 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40309500 1885.2340 10412.9658 6830.3964 96.9246 -81278.9682 543.4843 0.0000 0.0000 24549.7422 -36960.2208 311.9813 -61509.9630 -36779.5248 311.0108 -166.3972 -144.6160 351338.9312 -1.0753 -1.0661 LDB: ============= START OF LOAD BALANCING ============== 15020.9 LDB: ============== END OF LOAD BALANCING =============== 15020.9 LDB: =============== DONE WITH MIGRATION ================ 15020.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15021.3 LDB: Largest compute 3083 load 0.042323 is 12.9% of average load 0.329183 LDB: Average compute 0.011260 is 3.4% of average load 0.329183 LDB: TIME 15021.3 LOAD: AVG 0.329183 MAX 0.363647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15021.3 LOAD: AVG 0.329183 MAX 0.363647 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15021.3 LOAD: AVG 0.329183 MAX 0.346886 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15021.3 LDB: =============== DONE WITH MIGRATION ================ 15021.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40310000 WRITING COORDINATES TO RESTART FILE AT STEP 40310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40310000 -280.173 121.251 117.214 121.251 -277.618 343.156 117.214 343.156 -40.974 GPRESSURE: 40310000 -362.931 198.353 102.652 74.4899 -245.017 361.762 193.135 162.588 96.3274 PRESSAVG: 40310000 -35.7909 11.1054 14.9515 11.1054 57.6336 34.4319 14.9515 34.4319 2.16788 GPRESSAVG: 40310000 -35.5962 12.9888 13.9155 11.8874 55.8327 33.5571 13.6303 35.1328 2.03433 TIMING: 40310000 CPU: 15021.3, 0.00933668/step Wall: 15021.3, 0.00933668/step, 25.1312 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40310000 1864.7247 10409.2805 6849.1264 93.9904 -81486.7188 538.2692 0.0000 0.0000 24329.3194 -37402.0082 309.1802 -61731.3276 -37219.0432 309.3083 -199.5885 -170.5404 349994.7554 8.0035 7.4236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40310000 PRESSURE: 40310500 -500.39 -251.066 -350.718 -251.066 -14.3901 37.8545 -350.718 37.8545 -188.224 GPRESSURE: 40310500 -565.348 -247.513 -324.084 -382.888 153.722 67.2301 -197.882 -25.2166 -242.205 PRESSAVG: 40310500 -29.2209 -29.8196 -40.4644 -29.8196 39.3884 23.7656 -40.4644 23.7656 -16.3905 GPRESSAVG: 40310500 -29.2164 -30.9404 -41.3299 -32.8206 41.6309 23.7097 -39.46 22.3748 -19.8336 TIMING: 40310500 CPU: 15025.9, 0.0093789/step Wall: 15025.9, 0.0093789/step, 25.2436 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40310500 1914.6217 10435.8552 6888.2426 78.5705 -81379.8691 536.4838 0.0000 0.0000 24207.9076 -37318.1876 307.6372 -61526.0952 -37155.3483 308.6056 -234.3349 -217.9435 348600.7291 -2.0744 -2.4730 PRESSURE: 40311000 -1032.24 189.397 -57.5144 189.397 239.473 -271.304 -57.5144 -271.304 34.8029 GPRESSURE: 40311000 -875.523 118.531 -95.0062 234.184 156.1 -65.8616 -260.631 -297.464 -38.4666 PRESSAVG: 40311000 -22.2549 -19.0696 -58.6474 -19.0696 14.3074 23.8822 -58.6474 23.8822 8.88492 GPRESSAVG: 40311000 -21.648 -18.5101 -58.6157 -19.5735 14.1707 24.1086 -58.4126 22.341 7.85754 TIMING: 40311000 CPU: 15030.6, 0.00930206/step Wall: 15030.6, 0.00930206/step, 25.0355 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40311000 1946.6919 10401.0595 6835.7179 86.0631 -81317.3786 545.1559 0.0000 0.0000 24585.4586 -36917.2317 312.4352 -61502.6903 -36739.4667 310.0506 -252.6548 -252.6298 350509.8510 0.3125 0.1268 LDB: ============= START OF LOAD BALANCING ============== 15035.8 LDB: ============== END OF LOAD BALANCING =============== 15035.8 LDB: =============== DONE WITH MIGRATION ================ 15035.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15036.2 LDB: Largest compute 3316 load 0.043078 is 13.1% of average load 0.329298 LDB: Average compute 0.011242 is 3.4% of average load 0.329298 LDB: TIME 15036.2 LOAD: AVG 0.329298 MAX 0.356197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15036.2 LOAD: AVG 0.329298 MAX 0.356197 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15036.2 LOAD: AVG 0.329298 MAX 0.346496 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15036.2 LDB: =============== DONE WITH MIGRATION ================ 15036.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40311500 18.1093 42.7373 396.452 42.7373 50.1528 -114.027 396.452 -114.027 83.6114 GPRESSURE: 40311500 37.0805 -12.4138 211.708 36.3228 21.6164 -134.714 303.198 -224.989 160.056 PRESSAVG: 40311500 42.58 -54.4261 -19.5982 -54.4261 -19.7018 20.0319 -19.5982 20.0319 -14.6504 GPRESSAVG: 40311500 42.2125 -55.2078 -18.3929 -52.421 -19.814 20.8385 -22.4447 19.6509 -12.9499 TIMING: 40311500 CPU: 15035.2, 0.0092805/step Wall: 15035.2, 0.0092805/step, 24.9761 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40311500 1904.0572 10399.0272 6881.6042 89.6809 -81300.0747 669.7154 0.0000 0.0000 24355.3127 -37000.6771 309.5105 -61355.9898 -36819.2674 309.8529 50.6245 72.9177 350812.0356 2.7426 3.1495 PRESSURE: 40312000 231.027 -309.523 -139.276 -309.523 152.118 -82.7609 -139.276 -82.7609 216.97 GPRESSURE: 40312000 111.487 -179.994 -170.043 -161.685 256.936 -108.141 -75.7566 -44.1355 276.589 PRESSAVG: 40312000 -16.7127 -17.0668 -11.372 -17.0668 16.2682 -49.1791 -11.372 -49.1791 -13.2493 GPRESSAVG: 40312000 -18.8052 -15.1977 -10.4278 -16.7901 14.5412 -48.4103 -12.7582 -48.5284 -12.7643 TIMING: 40312000 CPU: 15039.9, 0.00930222/step Wall: 15039.9, 0.00930222/step, 25.0333 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40312000 1881.4146 10439.4751 6910.6949 99.2759 -81687.5411 837.3254 0.0000 0.0000 24672.1542 -36847.2009 313.5369 -61519.3551 -36668.4753 311.7892 200.0385 215.0041 349695.0992 -4.5646 -5.6761 PRESSURE: 40312500 -224.617 377.349 -500.597 377.349 526.404 -153.898 -500.597 -153.898 -209.532 GPRESSURE: 40312500 -236.161 340.398 -498.311 387.758 545.015 -117.203 -592.756 28.3877 -213.582 PRESSAVG: 40312500 -40.3136 -9.02441 3.02598 -9.02441 52.5894 -21.6833 3.02598 -21.6833 0.769643 GPRESSAVG: 40312500 -39.3791 -10.9811 2.49103 -6.84371 53.7019 -21.3334 3.46755 -22.6075 0.97009 TIMING: 40312500 CPU: 15044.5, 0.00929522/step Wall: 15044.5, 0.00929522/step, 25.0132 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40312500 1878.4543 10526.8030 6875.7452 82.8798 -81334.7003 711.8511 0.0000 0.0000 24344.4055 -36914.5614 309.3719 -61258.9668 -36736.6195 311.5775 30.7518 31.7572 349791.9863 4.3485 5.0976 LDB: ============= START OF LOAD BALANCING ============== 15050.7 LDB: ============== END OF LOAD BALANCING =============== 15050.7 LDB: =============== DONE WITH MIGRATION ================ 15050.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15051.1 LDB: Largest compute 1184 load 0.043340 is 13.2% of average load 0.329223 LDB: Average compute 0.011257 is 3.4% of average load 0.329223 LDB: TIME 15051.1 LOAD: AVG 0.329223 MAX 0.354566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15051.1 LOAD: AVG 0.329223 MAX 0.354566 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15051.1 LOAD: AVG 0.329223 MAX 0.347034 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15051.1 LDB: =============== DONE WITH MIGRATION ================ 15051.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40313000 -296.906 -185.542 -118.837 -185.542 -319.009 -289.462 -118.837 -289.462 258.42 GPRESSURE: 40313000 -180.389 -139.496 -79.4713 -53.2858 -307.835 -147.594 -163.109 -299.124 232.646 PRESSAVG: 40313000 11.9609 -45.7666 -19.1192 -45.7666 -16.0017 -21.3192 -19.1192 -21.3192 -21.2928 GPRESSAVG: 40313000 11.0813 -46.5094 -18.932 -44.2787 -15.7393 -20.4623 -20.925 -20.0784 -20.1658 TIMING: 40313000 CPU: 15049.2, 0.00939885/step Wall: 15049.2, 0.00939885/step, 25.2907 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40313000 1929.0353 10470.9010 6854.3496 80.5900 -81626.4052 540.4011 0.0000 0.0000 24313.8592 -37437.2690 308.9837 -61751.1281 -37265.2132 309.7732 -119.1653 -85.1928 349286.6986 -8.4445 -8.2746 PRESSURE: 40313500 -261.707 -217.633 273.945 -217.633 -505.754 66.3607 273.945 66.3607 13.8322 GPRESSURE: 40313500 -236.588 -8.06843 281.497 -224.104 -533.813 226.527 253.403 -85.7502 121.141 PRESSAVG: 40313500 -17.4569 -7.03738 20.2598 -7.03738 36.0983 -20.7355 20.2598 -20.7355 38.6296 GPRESSAVG: 40313500 -15.9984 -4.27416 20.1654 -7.43989 35.9378 -21.1807 19.1949 -21.5776 38.2267 TIMING: 40313500 CPU: 15053.9, 0.00934359/step Wall: 15053.9, 0.00934359/step, 25.1407 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40313500 1896.8014 10215.5981 6882.1348 99.5964 -81292.6717 585.2810 0.0000 0.0000 24388.3891 -37224.8709 309.9308 -61613.2600 -37053.2842 308.8070 -251.2098 -216.4199 349883.5360 19.0903 19.3887 PRESSURE: 40314000 352.184 -35.4224 248.965 -35.4224 -528.187 5.27903 248.965 5.27903 -40.5704 GPRESSURE: 40314000 287.59 -72.2589 212.267 -126.274 -415.921 116.326 351.174 69.0438 -53.1173 PRESSAVG: 40314000 43.286 5.40314 91.308 5.40314 -40.7173 76.3166 91.308 76.3166 -2.13173 GPRESSAVG: 40314000 43.429 4.68956 92.7598 5.66465 -40.6859 76.3956 90.7068 75.9122 -3.88172 TIMING: 40314000 CPU: 15058.6, 0.00933762/step Wall: 15058.6, 0.00933762/step, 25.1234 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40314000 1932.1559 10587.9777 6851.4441 92.7522 -81528.3690 637.7020 0.0000 0.0000 24378.5884 -37047.7485 309.8063 -61426.3370 -36885.6016 309.4135 -72.1911 -60.4827 349985.6975 0.1457 -0.3795 PRESSURE: 40314500 -153.462 322.508 275.219 322.508 22.6281 134.701 275.219 134.701 -254.173 GPRESSURE: 40314500 -47.5531 123.536 350.754 344.693 90.7717 125.064 226.995 220.813 -319.886 PRESSAVG: 40314500 6.16758 0.760621 18.4873 0.760621 20.2042 48.8049 18.4873 48.8049 15.1107 GPRESSAVG: 40314500 5.72235 2.96685 20.0607 1.28652 19.242 47.1358 18.4401 50.8793 15.7107 TIMING: 40314500 CPU: 15063.3, 0.0093477/step Wall: 15063.3, 0.00934769/step, 25.1492 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40314500 1911.4878 10534.7947 6925.9066 81.3789 -81508.0537 495.2383 0.0000 0.0000 24387.5314 -37171.7160 309.9199 -61559.2474 -36995.8392 310.6478 -128.3355 -92.2225 350198.7228 13.8275 13.5583 LDB: ============= START OF LOAD BALANCING ============== 15065.7 LDB: ============== END OF LOAD BALANCING =============== 15065.7 LDB: =============== DONE WITH MIGRATION ================ 15065.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15066.1 LDB: Largest compute 1184 load 0.041155 is 12.5% of average load 0.329434 LDB: Average compute 0.011250 is 3.4% of average load 0.329434 LDB: TIME 15066.1 LOAD: AVG 0.329434 MAX 0.364595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15066.1 LOAD: AVG 0.329434 MAX 0.364595 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15066.1 LOAD: AVG 0.329434 MAX 0.347136 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15066.1 LDB: =============== DONE WITH MIGRATION ================ 15066.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40315000 223.969 382.39 236.585 382.39 -475.81 -81.3754 236.585 -81.3754 -22.5814 GPRESSURE: 40315000 161.977 273.6 293.424 297.343 -395.199 -69.7298 61.8416 -2.52733 66.8462 PRESSAVG: 40315000 55.2713 49.4438 55.9571 49.4438 -16.1951 46.5966 55.9571 46.5966 7.67266 GPRESSAVG: 40315000 52.6307 49.4652 54.088 50.6195 -13.9408 48.1162 57.1856 45.5455 7.27078 TIMING: 40315000 CPU: 15067.9, 0.00935761/step Wall: 15067.9, 0.00935761/step, 25.1746 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40315000 1900.0262 10352.1217 6885.3752 102.0971 -81334.8492 511.7241 0.0000 0.0000 24380.2997 -37203.2053 309.8280 -61583.5050 -37013.9272 310.1257 -91.4741 -55.4587 350552.8572 15.5830 15.3202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40315000 WRITING COORDINATES TO DCD FILE AT STEP 40315000 WRITING COORDINATES TO RESTART FILE AT STEP 40315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40315500 -97.7825 18.5457 -27.904 18.5457 -379.579 83.181 -27.904 83.181 -293.1 GPRESSURE: 40315500 -88.5264 171.576 -0.915096 3.53692 -394.129 127.755 129.356 23.8626 -199.937 PRESSAVG: 40315500 -10.9428 -16.324 -11.9211 -16.324 -3.56113 78.1593 -11.9211 78.1593 -7.73884 GPRESSAVG: 40315500 -8.44674 -15.9938 -11.2963 -14.9711 -4.09353 76.9212 -11.8664 78.0848 -7.83667 TIMING: 40315500 CPU: 15072.6, 0.00935654/step Wall: 15072.6, 0.00935655/step, 25.1704 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40315500 1915.8542 10476.4391 6892.7394 92.5162 -81179.3043 523.9884 0.0000 0.0000 24531.2056 -36746.5614 311.7458 -61277.7669 -36565.3769 311.3369 -256.8206 -227.5307 350475.9900 -7.4143 -6.7923 PRESSURE: 40316000 -658.367 -129.54 -74.1576 -129.54 -335.043 -85.7265 -74.1576 -85.7265 288.499 GPRESSURE: 40316000 -630.895 -147.425 53.5996 -32.9025 -190.879 -201.314 -182.64 -198.869 201.243 PRESSAVG: 40316000 54.4841 67.7472 -12.5181 67.7472 -26.2886 35.0714 -12.5181 35.0714 -20.3936 GPRESSAVG: 40316000 54.8468 66.513 -11.107 66.8691 -26.2721 36.0627 -11.6855 32.4072 -20.8963 TIMING: 40316000 CPU: 15077.3, 0.00939916/step Wall: 15077.3, 0.00939916/step, 25.2837 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40316000 1929.2087 10525.1265 6869.2545 87.4168 -81073.3022 435.8457 0.0000 0.0000 24405.4870 -36820.9631 310.1481 -61226.4501 -36639.5034 310.9069 -234.9701 -206.8436 351674.7666 2.6007 2.5595 LDB: ============= START OF LOAD BALANCING ============== 15080.7 LDB: ============== END OF LOAD BALANCING =============== 15080.7 LDB: =============== DONE WITH MIGRATION ================ 15080.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15081.1 LDB: Largest compute 3309 load 0.042341 is 12.9% of average load 0.329415 LDB: Average compute 0.011241 is 3.4% of average load 0.329415 LDB: TIME 15081.1 LOAD: AVG 0.329415 MAX 0.355115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15081.1 LOAD: AVG 0.329415 MAX 0.355115 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15081.1 LOAD: AVG 0.329415 MAX 0.347259 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15081.1 LDB: =============== DONE WITH MIGRATION ================ 15081.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40316500 340.902 -48.4121 -167.225 -48.4121 -176.792 199.581 -167.225 199.581 -118.137 GPRESSURE: 40316500 109.731 -97.3255 -68.2357 -133.69 58.3393 445.813 -137.103 193.917 -82.4502 PRESSAVG: 40316500 -16.3125 -3.58493 43.8527 -3.58493 -18.7613 -16.7907 43.8527 -16.7907 -15.4052 GPRESSAVG: 40316500 -18.3205 -3.10824 43.1998 -2.39908 -18.4277 -16.6148 43.2471 -16.8926 -15.8494 TIMING: 40316500 CPU: 15082, 0.00935611/step Wall: 15082, 0.00935611/step, 25.1666 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40316500 1850.7032 10483.3471 6930.3707 96.6515 -81368.3107 460.9113 0.0000 0.0000 24452.3457 -37093.9812 310.7436 -61546.3269 -36909.1596 311.1040 15.3246 28.5400 349903.9636 -16.8263 -17.5325 PRESSURE: 40317000 -430.228 -346.106 20.5288 -346.106 -208.867 259.135 20.5288 259.135 170.774 GPRESSURE: 40317000 -378.07 -154.847 85.1755 -340.457 -177.692 201.959 28.155 184.482 182.961 PRESSAVG: 40317000 -21.0701 -9.18877 -47.0604 -9.18877 24.3411 63.5095 -47.0604 63.5095 -3.17779 GPRESSAVG: 40317000 -20.4271 -8.83712 -47.2535 -11.8066 22.6631 61.1954 -47.3711 64.9056 -2.28461 TIMING: 40317000 CPU: 15086.6, 0.00929574/step Wall: 15086.6, 0.00929574/step, 25.003 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40317000 1921.9763 10439.8710 6862.5473 92.2930 -81493.4715 508.1819 0.0000 0.0000 24410.0073 -37258.5946 310.2055 -61668.6020 -37072.6129 309.6543 -156.1071 -124.2671 349286.0645 0.0311 -0.0162 PRESSURE: 40317500 414.594 23.5496 250.252 23.5496 28.5558 -219.15 250.252 -219.15 19.4049 GPRESSURE: 40317500 332.969 -7.01773 254.611 -52.5889 110.464 -252.452 340.966 -162.53 -18.0983 PRESSAVG: 40317500 -13.1227 -0.751793 1.18418 -0.751793 -2.67318 -15.6587 1.18418 -15.6587 -21.6308 GPRESSAVG: 40317500 -10.5738 -2.90582 1.29317 1.16281 -5.19417 -15.3825 -0.733603 -16.5465 -22.0988 TIMING: 40317500 CPU: 15091.3, 0.00936973/step Wall: 15091.3, 0.00936973/step, 25.2007 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40317500 1872.3580 10513.2481 6894.1576 96.2155 -81499.0442 711.8455 0.0000 0.0000 24249.3391 -37161.8803 308.1638 -61411.2195 -36982.1369 309.2213 154.1849 141.7782 351080.5660 -12.4756 -12.6223 LDB: ============= START OF LOAD BALANCING ============== 15095.6 LDB: ============== END OF LOAD BALANCING =============== 15095.6 LDB: =============== DONE WITH MIGRATION ================ 15095.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15096 LDB: Largest compute 454 load 0.044357 is 13.5% of average load 0.329017 LDB: Average compute 0.011235 is 3.4% of average load 0.329017 LDB: TIME 15096 LOAD: AVG 0.329017 MAX 0.354497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15096 LOAD: AVG 0.329017 MAX 0.354497 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15096 LOAD: AVG 0.329017 MAX 0.346796 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15096 LDB: =============== DONE WITH MIGRATION ================ 15096 Info: useSync: 1 useProxySync: 0 PRESSURE: 40318000 61.8102 -325.698 -575.942 -325.698 805.967 -314.013 -575.942 -314.013 208.115 GPRESSURE: 40318000 124.736 -349.81 -589.795 -211.679 638.511 -251.154 -588.988 -342.179 377.641 PRESSAVG: 40318000 11.0269 38.0725 -56.9151 38.0725 -41.8597 -36.5285 -56.9151 -36.5285 -4.45426 GPRESSAVG: 40318000 11.8284 39.2313 -58.19 38.453 -41.2717 -36.5503 -56.3598 -37.9183 -4.34165 TIMING: 40318000 CPU: 15096, 0.00930052/step Wall: 15096, 0.00930051/step, 25.0132 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40318000 1910.9665 10465.3581 6923.9744 87.9102 -81482.6488 702.7518 0.0000 0.0000 24463.5173 -36928.1706 310.8856 -61391.6878 -36745.7757 310.1502 358.6307 380.2961 350733.5999 -11.7623 -11.2616 PRESSURE: 40318500 -70.1187 48.0251 436.181 48.0251 354.582 -116.538 436.181 -116.538 39.7335 GPRESSURE: 40318500 -30.5386 -20.4912 281.755 -54.1374 398.701 -53.3923 322.893 -3.67562 29.7248 PRESSAVG: 40318500 -8.80304 11.6202 -10.6956 11.6202 39.9712 -37.9545 -10.6956 -37.9545 15.3702 GPRESSAVG: 40318500 -9.74076 11.4455 -11.5177 12.964 39.9494 -39.5712 -10.7537 -36.3874 15.694 TIMING: 40318500 CPU: 15100.6, 0.00930178/step Wall: 15100.6, 0.00930179/step, 25.0153 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40318500 1884.6973 10382.8027 6882.6800 90.8103 -81585.3153 693.8738 0.0000 0.0000 24471.9840 -37178.4673 310.9932 -61650.4512 -37010.3916 310.2931 108.0657 132.6290 350027.4997 15.5128 15.3009 PRESSURE: 40319000 785.671 657.078 126.898 657.078 264.161 199.806 126.898 199.806 -281.073 GPRESSURE: 40319000 641.559 549.059 84.4966 593.146 270.473 109.564 248.352 176.967 -92.7528 PRESSAVG: 40319000 -40.0211 -13.1346 33.2736 -13.1346 7.40363 -41.5606 33.2736 -41.5606 -24.9867 GPRESSAVG: 40319000 -38.5945 -14.974 33.2698 -11.3329 6.99942 -41.417 33.4924 -42.3017 -23.764 TIMING: 40319000 CPU: 15105.3, 0.00938067/step Wall: 15105.3, 0.00938067/step, 25.2262 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40319000 1861.8118 10524.0978 6860.8778 88.6396 -81266.0790 386.6317 0.0000 0.0000 24447.7007 -37096.3195 310.6846 -61544.0202 -36916.5018 309.2055 256.2529 273.0929 349236.6541 -19.2014 -18.4530 LDB: ============= START OF LOAD BALANCING ============== 15110.6 LDB: ============== END OF LOAD BALANCING =============== 15110.6 LDB: =============== DONE WITH MIGRATION ================ 15110.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15110.9 LDB: Largest compute 1184 load 0.043591 is 13.3% of average load 0.328792 LDB: Average compute 0.011262 is 3.4% of average load 0.328792 LDB: TIME 15110.9 LOAD: AVG 0.328792 MAX 0.35899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15110.9 LOAD: AVG 0.328792 MAX 0.35899 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15110.9 LOAD: AVG 0.328792 MAX 0.346664 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15110.9 LDB: =============== DONE WITH MIGRATION ================ 15111 Info: useSync: 1 useProxySync: 0 PRESSURE: 40319500 -258.143 57.3925 -82.779 57.3925 166.885 -4.94632 -82.779 -4.94632 -219.059 GPRESSURE: 40319500 -111.375 6.88865 -67.4458 57.0655 101.185 185.217 -95.6626 -107.518 -232.344 PRESSAVG: 40319500 -59.8443 40.0888 -40.0709 40.0888 41.9171 21.2361 -40.0709 21.2361 25.8237 GPRESSAVG: 40319500 -58.8701 42.4916 -40.6052 39.6668 41.8294 22.1567 -39.0771 22.6127 26.9986 TIMING: 40319500 CPU: 15110, 0.0093072/step Wall: 15110, 0.0093072/step, 25.0273 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40319500 1887.7183 10461.2095 6873.4819 95.3702 -81633.9250 688.8701 0.0000 0.0000 24429.4575 -37197.8174 310.4527 -61627.2749 -37022.0911 310.4692 -103.4389 -80.8447 349316.3621 2.6322 3.3193 WRITING COORDINATES TO DCD FILE AT STEP 40320000 WRITING COORDINATES TO RESTART FILE AT STEP 40320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40320000 324.55 258.185 516.706 258.185 -211.214 491.141 516.706 491.141 -183.297 GPRESSURE: 40320000 172.727 138.464 472.49 352.05 -21.9184 405.404 492.856 331.46 -134.514 PRESSAVG: 40320000 -20.1122 16.395 52.4572 16.395 29.2869 -69.4193 52.4572 -69.4193 -1.25228 GPRESSAVG: 40320000 -20.2563 14.9845 51.8369 18.0129 29.1281 -71.2985 52.4558 -69.0786 -1.49958 TIMING: 40320000 CPU: 15114.6, 0.00929807/step Wall: 15114.6, 0.00929807/step, 25.0015 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40320000 1874.6396 10523.8645 6889.1578 92.6723 -81247.8505 500.4883 0.0000 0.0000 24382.4778 -36984.5502 309.8557 -61367.0280 -36809.7211 310.1881 -23.3200 5.4316 350759.3104 2.6408 2.4574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40320000 PRESSURE: 40320500 53.0396 -207.139 370.093 -207.139 83.0293 28.5123 370.093 28.5123 558.01 GPRESSURE: 40320500 123.394 -193.796 220.971 -118.791 106.63 64.9994 286.576 -23.8413 551.253 PRESSAVG: 40320500 27.5043 -28.4427 29.1074 -28.4427 9.37034 0.536062 29.1074 0.536062 -18.4263 GPRESSAVG: 40320500 26.5722 -27.7331 30.062 -29.211 10.7712 1.9428 29.4853 0.219029 -18.8833 TIMING: 40320500 CPU: 15119.2, 0.00922072/step Wall: 15119.2, 0.00922072/step, 24.7922 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40320500 1908.2402 10454.3911 6888.0544 92.6724 -81878.3434 925.2035 0.0000 0.0000 24460.3530 -37149.4288 310.8453 -61609.7818 -36966.9648 309.6404 231.3595 260.4256 349325.6645 6.1495 6.1534 LDB: ============= START OF LOAD BALANCING ============== 15125.4 LDB: ============== END OF LOAD BALANCING =============== 15125.4 LDB: =============== DONE WITH MIGRATION ================ 15125.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15125.8 LDB: Largest compute 1184 load 0.042867 is 13.0% of average load 0.330487 LDB: Average compute 0.011279 is 3.4% of average load 0.330487 LDB: TIME 15125.8 LOAD: AVG 0.330487 MAX 0.355163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15125.8 LOAD: AVG 0.330487 MAX 0.355163 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15125.8 LOAD: AVG 0.330487 MAX 0.348394 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15125.8 LDB: =============== DONE WITH MIGRATION ================ 15125.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40321000 -54.2669 144.884 73.8717 144.884 -513.828 211.208 73.8717 211.208 -341.515 GPRESSURE: 40321000 -84.83 255.383 239.384 14.879 -392.203 111.872 29.7823 319.803 -312.67 PRESSAVG: 40321000 -12.8242 1.65161 68.6255 1.65161 39.5397 28.3902 68.6255 28.3902 5.04219 GPRESSAVG: 40321000 -13.4617 -0.0889681 68.5973 2.25654 40.9908 27.768 66.4727 27.8968 6.79714 TIMING: 40321000 CPU: 15123.9, 0.00930825/step Wall: 15123.9, 0.00930825/step, 25.0263 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40321000 1922.3565 10552.0810 6993.8447 82.3417 -81972.3051 865.8709 0.0000 0.0000 24471.2487 -37084.5616 310.9838 -61555.8103 -36910.1700 311.3986 -303.2032 -263.2340 348778.8314 10.5859 11.4421 PRESSURE: 40321500 -194.653 -395.705 64.3831 -395.705 -292.517 -45.0991 64.3831 -45.0991 468.847 GPRESSURE: 40321500 -145.019 -288.859 1.54086 -265.842 -228.868 -8.0237 54.1665 -31.3904 483.686 PRESSAVG: 40321500 -31.9219 -41.6216 34.8071 -41.6216 -0.593663 24.4719 34.8071 24.4719 22.2984 GPRESSAVG: 40321500 -30.9404 -42.1068 34.5419 -44.0474 -2.35472 24.2197 34.8728 24.4624 19.8139 TIMING: 40321500 CPU: 15128.5, 0.00922671/step Wall: 15128.5, 0.00922671/step, 24.8058 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40321500 1965.7474 10637.4876 6907.7995 86.0178 -81567.2525 714.1152 0.0000 0.0000 24421.7324 -36834.3526 310.3546 -61256.0850 -36658.4893 310.7694 -6.1077 36.5997 350038.0658 -3.4057 -4.4937 PRESSURE: 40322000 137.127 -225.641 157.105 -225.641 -45.6929 -101.786 157.105 -101.786 -612.238 GPRESSURE: 40322000 164.946 -242.498 121.275 -314.718 -34.7447 -101.724 135.314 -122.573 -537.242 PRESSAVG: 40322000 38.6211 -21.538 65.1708 -21.538 4.87458 42.2971 65.1708 42.2971 3.03845 GPRESSAVG: 40322000 37.5295 -20.8338 64.3802 -20.9348 4.52045 42.2254 66.1901 41.9896 3.47673 TIMING: 40322000 CPU: 15133.1, 0.00926469/step Wall: 15133.1, 0.00926469/step, 24.9066 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40322000 1951.1476 10427.5401 6857.1771 87.7015 -81391.0199 610.3134 0.0000 0.0000 24820.0892 -36637.0510 315.4169 -61457.1401 -36448.7352 312.2213 -173.6011 -135.6803 349852.5490 15.5114 15.1756 PRESSURE: 40322500 -1045.08 -66.0629 102.012 -66.0629 -175.578 10.0381 102.012 10.0381 -239.879 GPRESSURE: 40322500 -750.862 -225.677 31.3813 35.0938 -326.567 47.5164 93.9736 70.844 -334.741 PRESSAVG: 40322500 15.899 -49.84 8.19399 -49.84 -18.6318 40.4684 8.19399 40.4684 43.3778 GPRESSAVG: 40322500 16.3277 -49.1674 8.17366 -51.3917 -17.6156 39.0307 6.98313 40.1855 42.0971 TIMING: 40322500 CPU: 15137.7, 0.00923334/step Wall: 15137.7, 0.00923334/step, 24.821 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40322500 1916.4857 10526.5724 6890.5667 86.4445 -81097.2001 439.1994 0.0000 0.0000 24474.0945 -36763.8369 311.0200 -61237.9315 -36585.9042 312.0264 -486.8469 -470.7234 351044.8442 13.5484 13.6031 LDB: ============= START OF LOAD BALANCING ============== 15140.2 LDB: ============== END OF LOAD BALANCING =============== 15140.2 LDB: =============== DONE WITH MIGRATION ================ 15140.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15140.6 LDB: Largest compute 3310 load 0.042743 is 13.0% of average load 0.329690 LDB: Average compute 0.011240 is 3.4% of average load 0.329690 LDB: TIME 15140.6 LOAD: AVG 0.32969 MAX 0.358329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15140.6 LOAD: AVG 0.32969 MAX 0.358329 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15140.6 LOAD: AVG 0.32969 MAX 0.347458 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15140.6 LDB: =============== DONE WITH MIGRATION ================ 15140.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40323000 -537.93 58.0153 -196.103 58.0153 -601.569 -209.47 -196.103 -209.47 -83.5509 GPRESSURE: 40323000 -544.022 44.7322 -120.992 19.4378 -577.277 -111.968 -251.56 -158.545 -36.174 PRESSAVG: 40323000 -31.9904 13.5667 21.1423 13.5667 30.9482 -21.9242 21.1423 -21.9242 28.7678 GPRESSAVG: 40323000 -31.0335 14.4464 21.797 12.2907 31.2039 -21.1168 22.0015 -20.1058 28.6174 TIMING: 40323000 CPU: 15142.4, 0.00930346/step Wall: 15142.4, 0.00930346/step, 25.0082 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40323000 1946.7355 10483.7771 6892.6785 82.8485 -80993.9700 469.2095 0.0000 0.0000 24473.4737 -36645.2473 311.0121 -61118.7210 -36467.4802 312.4298 -407.6832 -385.8243 351112.6176 9.2419 9.5959 PRESSURE: 40323500 -776.042 -192.471 -28.0512 -192.471 -211.622 36.8371 -28.0512 36.8371 -734.478 GPRESSURE: 40323500 -820.18 -134.52 236.263 -212.165 -227.289 148.733 -52.2099 -126.469 -585.248 PRESSAVG: 40323500 -24.9306 1.0626 18.8672 1.0626 -3.98998 22.6545 18.8672 22.6545 -9.40215 GPRESSAVG: 40323500 -24.9052 0.337772 18.9566 0.0616419 -2.0426 22.2 20.4505 21.1329 -11.5132 TIMING: 40323500 CPU: 15147, 0.00926008/step Wall: 15147, 0.00926008/step, 24.8903 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40323500 1988.1082 10470.0446 6874.3746 75.9970 -81436.7596 839.1465 0.0000 0.0000 24540.4224 -36648.6662 311.8629 -61189.0886 -36472.9338 312.6957 -574.0476 -544.2391 352588.7716 -12.7742 -12.8203 PRESSURE: 40324000 137.29 -392.396 22.4502 -392.396 490.994 525.014 22.4502 525.014 332.023 GPRESSURE: 40324000 135.922 -351.663 -19.2002 -386.561 440.842 399.139 84.0298 435.258 481.635 PRESSAVG: 40324000 -57.3825 0.284106 9.10302 0.284106 32.796 84.8932 9.10302 84.8932 -15.4953 GPRESSAVG: 40324000 -57.5292 -0.83135 8.49736 0.936652 31.9639 85.8109 10.0881 82.4412 -15.263 TIMING: 40324000 CPU: 15151.7, 0.00929722/step Wall: 15151.7, 0.00929722/step, 24.9889 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40324000 1893.0145 10528.2080 6848.0266 90.8699 -81062.1659 545.5671 0.0000 0.0000 24579.4428 -36577.0370 312.3588 -61156.4797 -36396.8994 311.9896 320.1022 352.7997 350918.1680 -13.3606 -13.6094 LDB: ============= START OF LOAD BALANCING ============== 15155.1 LDB: ============== END OF LOAD BALANCING =============== 15155.1 LDB: =============== DONE WITH MIGRATION ================ 15155.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15155.4 LDB: Largest compute 3083 load 0.041080 is 12.5% of average load 0.329098 LDB: Average compute 0.011223 is 3.4% of average load 0.329098 LDB: TIME 15155.4 LOAD: AVG 0.329098 MAX 0.350215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15155.4 LOAD: AVG 0.329098 MAX 0.350215 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15155.4 LOAD: AVG 0.329098 MAX 0.346694 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15155.4 LDB: =============== DONE WITH MIGRATION ================ 15155.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40324500 -229.858 -83.8387 235.468 -83.8387 186.388 165.977 235.468 165.977 621.435 GPRESSURE: 40324500 -71.0058 -81.6967 167.21 -193.921 256.921 241.419 201.697 116.4 439.507 PRESSAVG: 40324500 14.6277 -53.8532 17.5736 -53.8532 30.0143 -14.5153 17.5736 -14.5153 -7.98507 GPRESSAVG: 40324500 15.4652 -55.4966 19.0678 -54.8854 29.3859 -15.6602 17.2393 -15.2215 -9.39775 TIMING: 40324500 CPU: 15156.3, 0.00930178/step Wall: 15156.3, 0.00930178/step, 24.9998 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40324500 1878.0400 10408.9964 6838.5179 107.1791 -81145.6523 571.9388 0.0000 0.0000 24625.9451 -36715.0350 312.9497 -61340.9800 -36535.2439 312.6762 192.6548 208.4739 350199.8729 12.2190 11.8178 WRITING COORDINATES TO DCD FILE AT STEP 40325000 WRITING COORDINATES TO RESTART FILE AT STEP 40325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40325000 179.928 -146.744 28.9007 -146.744 220.906 -11.8148 28.9007 -11.8148 -326.976 GPRESSURE: 40325000 165.561 -183.659 76.8099 -87.554 251.655 84.4965 83.6654 -99.5906 -325.845 PRESSAVG: 40325000 51.1756 -13.2554 42.7283 -13.2554 13.187 66.1805 42.7283 66.1805 10.1103 GPRESSAVG: 40325000 46.9808 -12.4128 43.8068 -13.3474 14.8125 65.869 46.7598 66.6503 12.9872 TIMING: 40325000 CPU: 15161, 0.00938182/step Wall: 15161, 0.00938182/step, 25.2136 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40325000 1928.9235 10439.9727 6803.5613 97.3429 -81069.9499 474.0761 0.0000 0.0000 24438.5699 -36887.5035 310.5685 -61326.0733 -36704.2598 312.2098 24.6194 30.4570 350150.6419 24.8243 24.9268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40325000 PRESSURE: 40325500 -278.049 255.496 98.2085 255.496 -20.6971 43.0084 98.2085 43.0084 133.568 GPRESSURE: 40325500 -142.033 196.85 101.261 227.893 -36.2501 25.4389 243.383 -143.795 63.8452 PRESSAVG: 40325500 -60.9433 5.3103 33.5215 5.3103 9.27427 27.7171 33.5215 27.7171 -9.65502 GPRESSAVG: 40325500 -58.5297 6.37966 32.5714 3.60467 7.24924 27.6914 32.0615 26.3416 -10.4509 TIMING: 40325500 CPU: 15165.7, 0.00928326/step Wall: 15165.7, 0.00928326/step, 24.9475 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40325500 1912.6158 10433.7653 6873.4846 83.5210 -81205.2876 604.2811 0.0000 0.0000 24227.2323 -37070.3874 307.8828 -61297.6197 -36896.3669 310.3511 -55.0595 -38.1460 351153.7905 -20.4413 -20.5771 LDB: ============= START OF LOAD BALANCING ============== 15170 LDB: ============== END OF LOAD BALANCING =============== 15170 LDB: =============== DONE WITH MIGRATION ================ 15170 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15170.4 LDB: Largest compute 1576 load 0.041235 is 12.5% of average load 0.330291 LDB: Average compute 0.011260 is 3.4% of average load 0.330291 LDB: TIME 15170.4 LOAD: AVG 0.330291 MAX 0.354415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15170.4 LOAD: AVG 0.330291 MAX 0.354415 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15170.4 LOAD: AVG 0.330291 MAX 0.348139 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15170.4 LDB: =============== DONE WITH MIGRATION ================ 15170.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40326000 -215.988 249.155 -291.306 249.155 -158.898 -137.785 -291.306 -137.785 -217.139 GPRESSURE: 40326000 -241.762 283.304 -297.35 361.041 -113.534 -64.4207 -73.4551 -329.127 -146.363 PRESSAVG: 40326000 -9.65801 38.5747 17.4769 38.5747 -29.7064 -0.0103112 17.4769 -0.0103111 5.11208 GPRESSAVG: 40326000 -10.1223 38.6519 17.9629 39.8291 -30.0919 -0.547438 17.6249 -2.28734 6.68114 TIMING: 40326000 CPU: 15170.3, 0.00932837/step Wall: 15170.3, 0.00932837/step, 25.0674 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40326000 1930.6266 10541.7008 6902.2035 87.1864 -81284.4885 466.8399 0.0000 0.0000 24417.7912 -36938.1402 310.3045 -61355.9314 -36760.7022 310.6084 -197.3417 -167.2199 349587.9016 -11.4175 -11.1777 PRESSURE: 40326500 -114.557 215.922 105.852 215.922 -228.15 -314.564 105.852 -314.564 464.179 GPRESSURE: 40326500 -141.697 192.412 108.94 211.438 -154.535 -263.98 133.99 -504.063 429.993 PRESSAVG: 40326500 28.891 -7.21037 28.2979 -7.21037 -33.0439 0.752137 28.2979 0.752137 -9.95704 GPRESSAVG: 40326500 29.5544 -8.86557 27.1184 -5.50967 -34.2736 1.45963 28.5344 1.70178 -10.4717 TIMING: 40326500 CPU: 15175, 0.00930121/step Wall: 15175, 0.00930121/step, 24.9931 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40326500 1891.5919 10595.8556 6796.4773 93.0209 -81379.9449 579.7915 0.0000 0.0000 24394.7045 -37028.5033 310.0111 -61423.2077 -36845.2683 310.6745 40.4911 44.5870 349198.5886 -4.7033 -5.0636 PRESSURE: 40327000 -2.82891 -239.685 156.448 -239.685 179.241 -339.277 156.448 -339.277 -621.072 GPRESSURE: 40327000 -55.3163 -291.581 161.561 -351.33 -65.6431 -396.716 191.83 -222.396 -300.311 PRESSAVG: 40327000 48.4817 41.9609 18.0899 41.9609 -38.2735 20.8396 18.0899 20.8396 30.8888 GPRESSAVG: 40327000 49.3817 42.0935 18.0622 42.0371 -38.0884 21.1622 19.7087 21.1084 28.5448 TIMING: 40327000 CPU: 15179.7, 0.00937652/step Wall: 15179.7, 0.00937652/step, 25.1942 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40327000 1908.9965 10457.5151 6840.1766 90.2620 -81394.6779 669.4215 0.0000 0.0000 24377.8819 -37050.4242 309.7973 -61428.3062 -36872.5927 310.2416 -148.2199 -140.4234 350179.5136 13.6990 13.2794 LDB: ============= START OF LOAD BALANCING ============== 15184.9 LDB: ============== END OF LOAD BALANCING =============== 15184.9 LDB: =============== DONE WITH MIGRATION ================ 15184.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15185.3 LDB: Largest compute 1184 load 0.042619 is 12.9% of average load 0.329257 LDB: Average compute 0.011238 is 3.4% of average load 0.329257 LDB: TIME 15185.3 LOAD: AVG 0.329257 MAX 0.351834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15185.3 LOAD: AVG 0.329257 MAX 0.351834 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15185.3 LOAD: AVG 0.329257 MAX 0.346513 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15185.3 LDB: =============== DONE WITH MIGRATION ================ 15185.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40327500 136.678 -282.575 11.7583 -282.575 278.35 386.544 11.7583 386.544 618.723 GPRESSURE: 40327500 262.446 -174.989 106.26 -74.0493 315.526 326.512 -91.1136 390.858 507.34 PRESSAVG: 40327500 5.33823 -32.6984 8.76613 -32.6984 6.59404 35.5411 8.76613 35.5411 4.55682 GPRESSAVG: 40327500 3.59917 -31.1442 8.01752 -33.4748 7.11545 34.8436 8.54661 33.7641 5.58744 TIMING: 40327500 CPU: 15184.3, 0.00930496/step Wall: 15184.3, 0.00930496/step, 25.0006 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40327500 1905.3178 10339.5848 6814.7880 87.4426 -81486.3420 763.0821 0.0000 0.0000 24428.6667 -37147.4599 310.4427 -61576.1266 -36962.4099 310.2536 344.5838 361.7706 350939.7118 5.4964 5.4340 PRESSURE: 40328000 -221.198 171.088 -28.5434 171.088 266.528 -207.161 -28.5434 -207.161 31.9146 GPRESSURE: 40328000 -74.1102 182.776 48.3781 -3.61495 216.271 -223.159 -79.3481 -253.112 45.0454 PRESSAVG: 40328000 -22.2495 40.5258 3.69746 40.5258 -28.5621 23.7017 3.69746 23.7017 17.3806 GPRESSAVG: 40328000 -20.9943 40.699 3.86653 41.069 -27.9985 23.7481 4.37441 24.5863 17.2477 TIMING: 40328000 CPU: 15189, 0.00943834/step Wall: 15189, 0.00943833/step, 25.3577 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40328000 1929.1804 10460.2496 6807.5202 84.9669 -81420.2950 561.3891 0.0000 0.0000 24521.8841 -37055.1048 311.6273 -61576.9889 -36881.9907 309.6561 25.7481 62.4020 349876.2016 -11.1437 -10.5817 PRESSURE: 40328500 230.388 -223.498 -151.303 -223.498 49.9027 168.123 -151.303 168.123 -169.278 GPRESSURE: 40328500 45.2221 -308.251 -214.209 -101.695 126.543 200.98 4.56712 -27.7091 5.9725 PRESSAVG: 40328500 23.5364 -12.0776 8.72662 -12.0776 55.8313 -66.0895 8.72662 -66.0895 -8.08132 GPRESSAVG: 40328500 22.2965 -13.5271 8.71776 -10.9716 56.7421 -67.3736 6.78038 -66.2191 -6.86704 TIMING: 40328500 CPU: 15193.7, 0.0093051/step Wall: 15193.7, 0.0093051/step, 24.9984 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40328500 1907.4824 10602.5171 6856.2640 95.6846 -81211.9580 520.1630 0.0000 0.0000 24191.5337 -37038.3131 307.4292 -61229.8469 -36863.2553 310.4612 37.0043 59.2459 349260.3042 23.7621 24.0572 LDB: ============= START OF LOAD BALANCING ============== 15199.9 LDB: ============== END OF LOAD BALANCING =============== 15199.9 LDB: =============== DONE WITH MIGRATION ================ 15199.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15200.2 LDB: Largest compute 1184 load 0.041870 is 12.7% of average load 0.329204 LDB: Average compute 0.011221 is 3.4% of average load 0.329204 LDB: TIME 15200.3 LOAD: AVG 0.329204 MAX 0.354722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15200.3 LOAD: AVG 0.329204 MAX 0.354722 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15200.3 LOAD: AVG 0.329204 MAX 0.346874 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15200.3 LDB: =============== DONE WITH MIGRATION ================ 15200.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40329000 205.147 -171.91 36.8376 -171.91 288.569 -131.322 36.8376 -131.322 -831.622 GPRESSURE: 40329000 290.239 -222.827 193.395 -148.625 239.105 -260.847 -42.981 32.2908 -780.846 PRESSAVG: 40329000 -16.5644 3.25668 -29.8683 3.25668 9.9158 -21.4427 -29.8683 -21.4427 15.1477 GPRESSAVG: 40329000 -14.9924 2.91763 -30.577 3.8626 9.74032 -23.4881 -28.3066 -22.1708 14.1199 TIMING: 40329000 CPU: 15198.4, 0.00934429/step Wall: 15198.4, 0.00934429/step, 25.1024 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40329000 1905.5026 10447.9054 6880.9643 92.9942 -81437.4079 712.4476 0.0000 0.0000 24455.7761 -36941.8176 310.7872 -61397.5938 -36770.0541 309.2956 -112.6354 -83.8341 351166.0843 2.8330 2.9560 PRESSURE: 40329500 336.899 52.9062 45.6744 52.9062 -34.7976 94.5825 45.6744 94.5825 396.858 GPRESSURE: 40329500 291.059 15.752 216.21 -22.8605 -7.05959 192.335 69.3341 5.24428 501.326 PRESSAVG: 40329500 -32.9054 -25.1882 -20.8094 -25.1882 15.5505 -7.49611 -20.8094 -7.49611 13.2149 GPRESSAVG: 40329500 -32.847 -25.6648 -20.3046 -25.5553 15.1916 -7.69047 -19.846 -5.47757 13.8544 TIMING: 40329500 CPU: 15203, 0.00931684/step Wall: 15203, 0.00931684/step, 25.0274 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40329500 1892.9733 10435.9154 6913.9642 94.7190 -81541.1223 852.1825 0.0000 0.0000 24636.9510 -36714.4169 313.0896 -61351.3679 -36532.7754 311.5257 232.9863 261.7750 351209.7516 -1.3800 -1.2670 WRITING COORDINATES TO DCD FILE AT STEP 40330000 WRITING COORDINATES TO RESTART FILE AT STEP 40330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40330000 -282.553 57.2315 335.9 57.2315 -306.745 41.1498 335.9 41.1498 -392.993 GPRESSURE: 40330000 -315.003 327.054 241.97 279.802 -334.739 30.4262 190.101 -70.775 -352.308 PRESSAVG: 40330000 41.7483 14.7474 33.7339 14.7474 -15.0708 33.819 33.7339 33.819 5.46606 GPRESSAVG: 40330000 40.571 15.77 34.4957 16.2134 -13.6897 33.6455 34.0993 35.2409 3.73141 TIMING: 40330000 CPU: 15207.7, 0.00936894/step Wall: 15207.7, 0.00936895/step, 25.166 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40330000 1935.9554 10466.3277 6834.0367 80.9631 -81357.0650 430.4496 0.0000 0.0000 24557.9416 -37051.3910 312.0855 -61609.3325 -36878.8684 311.7649 -327.4306 -334.0167 349769.7969 10.7145 10.2042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40330000 PRESSURE: 40330500 -265.378 -114.11 211.911 -114.11 -234.46 -75.0584 211.911 -75.0584 -4.12914 GPRESSURE: 40330500 -144.121 -105.2 163.175 -166.193 -152.917 28.6134 108.485 -90.7435 -188.591 PRESSAVG: 40330500 -12.3806 63.7178 24.6743 63.7178 8.04803 5.68599 24.6743 5.68599 -5.6433 GPRESSAVG: 40330500 -14.0229 62.3109 24.4322 63.3128 5.94135 7.7993 24.9582 6.3765 -5.82042 TIMING: 40330500 CPU: 15212.4, 0.00936764/step Wall: 15212.4, 0.00936764/step, 25.1612 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40330500 1891.8748 10359.7213 6856.9696 90.2068 -81299.6444 444.0912 0.0000 0.0000 24743.4854 -36913.2953 314.4434 -61656.7807 -36721.9811 310.8558 -167.9893 -161.8763 351113.3608 -3.3253 -4.6340 LDB: ============= START OF LOAD BALANCING ============== 15214.8 LDB: ============== END OF LOAD BALANCING =============== 15214.8 LDB: =============== DONE WITH MIGRATION ================ 15214.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15215.2 LDB: Largest compute 920 load 0.041370 is 12.6% of average load 0.328194 LDB: Average compute 0.011239 is 3.4% of average load 0.328194 LDB: TIME 15215.2 LOAD: AVG 0.328194 MAX 0.354841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15215.2 LOAD: AVG 0.328194 MAX 0.354841 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15215.2 LOAD: AVG 0.328194 MAX 0.34586 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15215.2 LDB: =============== DONE WITH MIGRATION ================ 15215.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40331000 -519.837 125.041 -115.015 125.041 169.028 49.342 -115.015 49.342 -417.786 GPRESSURE: 40331000 -459.308 155.426 2.33162 136.199 164.524 102.203 -139.513 303.369 -388.393 PRESSAVG: 40331000 -104.239 6.91768 3.55431 6.91768 76.1415 18.8499 3.55431 18.8499 3.79126 GPRESSAVG: 40331000 -104.732 6.48984 5.07929 7.14451 75.7345 17.2331 5.18132 18.1739 5.53295 TIMING: 40331000 CPU: 15217, 0.00926433/step Wall: 15217, 0.00926433/step, 24.8825 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40331000 1876.8296 10431.4766 6858.0225 103.9842 -81013.5993 604.7854 0.0000 0.0000 24377.8949 -36760.6061 309.7975 -61138.5010 -36580.1973 311.5345 -256.1984 -227.7256 351580.5374 -8.1021 -7.8215 PRESSURE: 40331500 151.091 386.05 181.171 386.05 145.099 125.155 181.171 125.155 -33.5972 GPRESSURE: 40331500 253.407 328.886 109.348 68.9293 188.63 192.387 333.749 128.434 -135.079 PRESSAVG: 40331500 -22.7436 -24.3818 8.38405 -24.3818 90.9879 29.1941 8.38405 29.1941 3.83466 GPRESSAVG: 40331500 -23.4354 -25.051 9.84846 -25.394 91.2385 26.698 8.42569 31.0601 3.4325 TIMING: 40331500 CPU: 15221.6, 0.00926562/step Wall: 15221.6, 0.00926562/step, 24.8846 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40331500 1947.9072 10499.6365 6880.3211 86.7284 -81475.4165 772.2039 0.0000 0.0000 24430.2991 -36858.3204 310.4634 -61288.6195 -36685.7167 310.5596 87.5312 102.3192 350582.0244 24.0263 23.7452 PRESSURE: 40332000 -714.398 -458.59 -233.797 -458.59 -704.665 34.6067 -233.797 34.6067 30.541 GPRESSURE: 40332000 -639.111 -639.922 -135.202 -399.499 -667.7 -43.4799 -290.433 103.935 -95.2882 PRESSAVG: 40332000 -40.5878 10.5606 129.945 10.5606 19.516 -44.4105 129.945 -44.4105 -4.80533 GPRESSAVG: 40332000 -41.6591 9.60395 130.837 12.1551 20.8527 -42.1741 129.037 -43.7643 -4.50088 TIMING: 40332000 CPU: 15226.3, 0.00932658/step Wall: 15226.3, 0.00932658/step, 25.0471 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40332000 1952.9237 10625.5869 6877.6678 81.7907 -81285.2397 597.3039 0.0000 0.0000 24336.8469 -36813.1198 309.2758 -61149.9667 -36632.5830 311.5143 -462.8408 -467.3661 351526.2463 -8.6257 -8.4358 LDB: ============= START OF LOAD BALANCING ============== 15229.7 LDB: ============== END OF LOAD BALANCING =============== 15229.7 LDB: =============== DONE WITH MIGRATION ================ 15229.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15230.1 LDB: Largest compute 656 load 0.042045 is 12.7% of average load 0.331277 LDB: Average compute 0.011287 is 3.4% of average load 0.331277 LDB: TIME 15230.1 LOAD: AVG 0.331277 MAX 0.35914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15230.1 LOAD: AVG 0.331277 MAX 0.35914 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15230.1 LOAD: AVG 0.331277 MAX 0.349227 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15230.1 LDB: =============== DONE WITH MIGRATION ================ 15230.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40332500 -26.7778 -175.696 85.1317 -175.696 -204.857 187.158 85.1317 187.158 -154.065 GPRESSURE: 40332500 60.2259 -14.5926 101.912 -201.141 -256.153 347.978 14.9022 120.941 -126.556 PRESSAVG: 40332500 4.05042 13.9794 -0.241091 13.9794 58.3618 27.8167 -0.241091 27.8167 26.5309 GPRESSAVG: 40332500 3.969 14.7237 -1.73052 13.0507 60.1023 28.8237 -2.84655 25.096 28.7319 TIMING: 40332500 CPU: 15231, 0.00930314/step Wall: 15231, 0.00930314/step, 24.9828 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40332500 1995.4411 10499.0523 6842.4729 82.7734 -81089.4286 326.6004 0.0000 0.0000 24426.4532 -36916.6353 310.4145 -61343.0885 -36739.8725 310.6679 -128.5666 -107.4942 349450.2628 29.6477 30.9344 PRESSURE: 40333000 130.151 60.4509 -154.567 60.4509 508.135 -32.0817 -154.567 -32.0817 -102.68 GPRESSURE: 40333000 22.4874 166.852 -62.5883 174.302 688.805 -100.006 -78.398 -13.9045 -132.093 PRESSAVG: 40333000 -38.116 57.5658 -49.5724 57.5658 32.5102 93.8887 -49.5724 93.8887 32.9408 GPRESSAVG: 40333000 -38.5499 57.1086 -50.2944 59.7105 31.4404 94.196 -45.947 94.9196 33.6434 TIMING: 40333000 CPU: 15235.6, 0.00928781/step Wall: 15235.6, 0.00928781/step, 24.9404 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40333000 1888.5860 10506.2771 6865.2360 95.0062 -81519.9106 737.9117 0.0000 0.0000 24638.1089 -36788.7846 313.1043 -61426.8935 -36609.4862 310.8209 178.5353 193.0665 349259.2443 9.1117 8.8447 PRESSURE: 40333500 -64.6897 -144.956 420.067 -144.956 -358.974 182.31 420.067 182.31 -229.466 GPRESSURE: 40333500 -81.5161 11.854 386.839 -224.946 -254.364 246.659 322.708 174.338 -263.488 PRESSAVG: 40333500 -18.9877 25.242 17.9287 25.242 40.1518 78.8415 17.9287 78.8415 11.9864 GPRESSAVG: 40333500 -19.9201 27.0738 18.2319 25.7222 42.0382 79.175 17.4007 80.8893 9.04298 TIMING: 40333500 CPU: 15240.3, 0.0093166/step Wall: 15240.3, 0.00931659/step, 25.0163 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40333500 1952.5702 10378.8286 6884.1948 75.2120 -81523.4561 789.3487 0.0000 0.0000 24554.6030 -36888.6989 312.0431 -61443.3018 -36698.6327 311.4751 -217.7097 -199.7893 351365.7424 11.0502 10.3870 LDB: ============= START OF LOAD BALANCING ============== 15244.6 LDB: ============== END OF LOAD BALANCING =============== 15244.6 LDB: =============== DONE WITH MIGRATION ================ 15244.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15244.9 LDB: Largest compute 3083 load 0.040251 is 12.2% of average load 0.329604 LDB: Average compute 0.011229 is 3.4% of average load 0.329604 LDB: TIME 15244.9 LOAD: AVG 0.329604 MAX 0.356938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15244.9 LOAD: AVG 0.329604 MAX 0.356938 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15245 LOAD: AVG 0.329604 MAX 0.347521 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15245 LDB: =============== DONE WITH MIGRATION ================ 15245 Info: useSync: 1 useProxySync: 0 PRESSURE: 40334000 301.232 -152.129 -18.8619 -152.129 244.93 -639.016 -18.8619 -639.016 717.065 GPRESSURE: 40334000 422.12 -204.084 -53.6611 15.5225 286.907 -739.85 -4.33862 -605.193 554.69 PRESSAVG: 40334000 -84.0466 72.2432 23.3265 72.2432 69.2258 6.33551 23.3265 6.33551 -17.8822 GPRESSAVG: 40334000 -83.7756 71.6335 24.0278 73.1189 70.01 6.86345 22.4484 6.15287 -17.0735 TIMING: 40334000 CPU: 15244.9, 0.00926461/step Wall: 15244.9, 0.00926461/step, 24.8755 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40334000 1911.3598 10417.3180 6788.7585 84.3061 -81743.1589 823.1775 0.0000 0.0000 24552.5969 -37165.6422 312.0176 -61718.2391 -36987.0871 311.1672 421.0754 421.2388 349089.3625 -10.9010 -10.2797 PRESSURE: 40334500 429.179 -116.559 56.547 -116.559 267.361 -15.9587 56.547 -15.9587 615.158 GPRESSURE: 40334500 482.347 -270.947 78.5007 131.461 166.887 -47.5934 38.7072 174.753 694.086 PRESSAVG: 40334500 38.6763 71.9526 6.31747 71.9526 12.9281 3.51736 6.31747 3.51736 18.1309 GPRESSAVG: 40334500 37.9506 70.4745 6.95689 73.4204 13.2213 2.20745 6.58472 4.25802 18.1064 TIMING: 40334500 CPU: 15249.5, 0.00923299/step Wall: 15249.5, 0.00923299/step, 24.7893 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40334500 1868.8311 10519.1985 6851.6669 95.9340 -81800.3620 912.9650 0.0000 0.0000 24421.1814 -37130.5852 310.3476 -61551.7665 -36954.2643 310.0288 437.2326 447.7732 350702.5988 23.2451 23.0927 WRITING COORDINATES TO DCD FILE AT STEP 40335000 WRITING COORDINATES TO RESTART FILE AT STEP 40335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40335000 -511.341 -265.549 -152.604 -265.549 -66.3439 23.0606 -152.604 23.0606 -60.7496 GPRESSURE: 40335000 -501.434 -303.817 -165.474 -344.857 174.196 -10.3629 -142.09 -24.5835 -238.373 PRESSAVG: 40335000 -4.10301 29.8736 -23.2935 29.8736 3.97732 -28.1539 -23.2935 -28.1539 12.6939 GPRESSAVG: 40335000 -3.80207 30.695 -22.959 28.5252 3.40051 -28.3906 -25.3452 -29.5511 12.972 TIMING: 40335000 CPU: 15254.2, 0.00933396/step Wall: 15254.2, 0.00933396/step, 25.0591 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40335000 2025.9434 10327.6677 6874.4787 80.0758 -81591.3224 654.8679 0.0000 0.0000 24515.2216 -37113.0672 311.5426 -61628.2888 -36942.0894 310.3584 -212.8115 -188.5371 350418.9040 4.1894 4.1901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40335000 LDB: ============= START OF LOAD BALANCING ============== 15259.5 LDB: ============== END OF LOAD BALANCING =============== 15259.5 LDB: =============== DONE WITH MIGRATION ================ 15259.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15259.8 LDB: Largest compute 1118 load 0.041989 is 12.8% of average load 0.328626 LDB: Average compute 0.011243 is 3.4% of average load 0.328626 LDB: TIME 15259.8 LOAD: AVG 0.328626 MAX 0.35232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15259.8 LOAD: AVG 0.328626 MAX 0.35232 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15259.8 LOAD: AVG 0.328626 MAX 0.346291 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15259.9 LDB: =============== DONE WITH MIGRATION ================ 15259.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40335500 -760.375 179.575 126.084 179.575 -266.799 -207.386 126.084 -207.386 473.011 GPRESSURE: 40335500 -570.267 278.23 10.6696 383.252 -324.006 -69.1864 343.294 -215.258 469.82 PRESSAVG: 40335500 -20.6843 95.1722 -12.8338 95.1722 20.3006 -7.17704 -12.8338 -7.17704 20.7035 GPRESSAVG: 40335500 -20.1274 95.0383 -13.6468 95.4258 19.0987 -7.27763 -11.3929 -9.12297 20.4953 TIMING: 40335500 CPU: 15258.9, 0.00938578/step Wall: 15258.9, 0.00938578/step, 25.1969 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40335500 1951.6426 10413.1338 6812.9103 98.4938 -81330.2687 616.1599 0.0000 0.0000 24350.7983 -37087.1300 309.4531 -61437.9282 -36907.0556 309.8888 -184.7210 -141.4840 350616.0025 6.7732 6.4888 PRESSURE: 40336000 -178.793 301.618 -283.034 301.618 -230.872 -304.169 -283.034 -304.169 -402.668 GPRESSURE: 40336000 -318.769 335.163 -226.358 261.311 -133.896 -201.355 -344.408 -255.148 -341.667 PRESSAVG: 40336000 12.9779 46.6739 -47.0046 46.6739 -46.2269 -30.5111 -47.0046 -30.5111 -15.9798 GPRESSAVG: 40336000 11.371 48.5249 -45.4646 46.9037 -45.0552 -30.8154 -46.5289 -28.3834 -15.2563 TIMING: 40336000 CPU: 15263.5, 0.00922219/step Wall: 15263.5, 0.00922219/step, 24.7565 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40336000 1906.4932 10454.7765 6821.7933 83.5317 -81442.7502 735.4047 0.0000 0.0000 24342.4909 -37098.2599 309.3475 -61440.7508 -36928.7356 309.2745 -270.7778 -264.7773 351672.2686 -16.4096 -16.3135 PRESSURE: 40336500 -123.624 199.306 78.9013 199.306 409.374 106.039 78.9013 106.039 643.043 GPRESSURE: 40336500 170.324 261.126 192.477 232.325 205.194 98.3045 -36.4034 218.316 605.366 PRESSAVG: 40336500 -19.2131 37.5362 -78.6991 37.5362 -22.0046 12.6705 -78.6991 12.6705 12.0341 GPRESSAVG: 40336500 -19.6882 36.3024 -77.5811 39.2303 -20.86 12.4598 -79.3495 12.0515 11.8376 TIMING: 40336500 CPU: 15268.1, 0.00924837/step Wall: 15268.1, 0.00924837/step, 24.8255 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40336500 1920.3098 10569.6556 6844.5124 89.7508 -81505.2066 869.2669 0.0000 0.0000 24311.6419 -36900.0692 308.9555 -61211.7111 -36720.1555 310.4087 309.5977 326.9615 351379.0767 -9.7279 -9.5702 LDB: ============= START OF LOAD BALANCING ============== 15274.3 LDB: ============== END OF LOAD BALANCING =============== 15274.3 LDB: =============== DONE WITH MIGRATION ================ 15274.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15274.6 LDB: Largest compute 1118 load 0.041663 is 12.7% of average load 0.327596 LDB: Average compute 0.011214 is 3.4% of average load 0.327596 LDB: TIME 15274.6 LOAD: AVG 0.327596 MAX 0.351353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15274.6 LOAD: AVG 0.327596 MAX 0.351353 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15274.6 LOAD: AVG 0.327596 MAX 0.344935 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15274.6 LDB: =============== DONE WITH MIGRATION ================ 15274.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40337000 -349.672 7.11707 -103.239 7.11707 -518.773 -212.698 -103.239 -212.698 -158.84 GPRESSURE: 40337000 -368.686 275.833 -101.442 -134.785 -503.17 -93.3322 -11.4101 -193.228 -80.4948 PRESSAVG: 40337000 -54.7119 13.6154 -12.5526 13.6154 16.2305 1.3814 -12.5526 1.3814 3.38799 GPRESSAVG: 40337000 -54.608 14.0165 -14.6484 15.4144 15.773 4.20653 -11.7017 3.72517 3.1414 TIMING: 40337000 CPU: 15272.7, 0.00924428/step Wall: 15272.7, 0.00924428/step, 24.8132 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40337000 1892.7375 10363.1220 6876.8573 83.2872 -81461.1503 598.7833 0.0000 0.0000 24552.9214 -37093.4417 312.0217 -61646.3631 -36915.9054 309.7789 -342.4282 -317.4504 351047.7953 -11.6978 -11.8979 PRESSURE: 40337500 283.522 -0.326159 202.62 -0.326159 39.6533 40.1003 202.62 40.1003 242.932 GPRESSURE: 40337500 340.313 32.8589 257.144 -24.4723 100.455 -136.928 218.367 47.6783 116.361 PRESSAVG: 40337500 -41.2446 13.5359 -11.7958 13.5359 18.4845 -56.01 -11.7958 -56.01 48.8181 GPRESSAVG: 40337500 -42.7614 12.4487 -10.7745 12.8635 15.8467 -57.7506 -13.4864 -56.6069 48.7272 TIMING: 40337500 CPU: 15277.4, 0.0092859/step Wall: 15277.4, 0.00928589/step, 24.9236 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40337500 1946.6757 10545.7926 6902.9671 78.3003 -81715.5161 937.2034 0.0000 0.0000 24456.6442 -36847.9327 310.7982 -61304.5769 -36672.8184 310.9914 188.7024 185.7100 349354.5127 8.6860 7.2708 PRESSURE: 40338000 314.288 -89.3225 311.592 -89.3225 -886.187 -209.299 311.592 -209.299 74.6792 GPRESSURE: 40338000 239.388 -151.391 275.454 -54.1909 -685.86 -200.15 210.124 -43.0345 -4.15241 PRESSAVG: 40338000 -34.3622 1.66326 58.5565 1.66326 35.3112 -33.6803 58.5565 -33.6803 4.54749 GPRESSAVG: 40338000 -35.1107 2.06822 58.3518 2.05288 35.0887 -34.2309 57.9166 -32.1084 5.74494 TIMING: 40338000 CPU: 15282, 0.00923741/step Wall: 15282, 0.00923742/step, 24.7922 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40338000 1919.2651 10449.2676 6906.2989 85.3221 -81475.5550 665.3435 0.0000 0.0000 24412.9250 -37037.1329 310.2426 -61450.0579 -36863.9331 310.3730 -165.7399 -150.2080 349872.1384 1.8322 1.9077 PRESSURE: 40338500 -692.888 330.249 -59.2698 330.249 504.996 164.018 -59.2698 164.018 -318.31 GPRESSURE: 40338500 -545.539 226.087 40.1964 128.163 323.168 131.674 77.7044 83.3987 -275.939 PRESSAVG: 40338500 -76.6891 -6.72672 -47.7049 -6.72672 1.28457 -14.0745 -47.7049 -14.0745 -15.3049 GPRESSAVG: 40338500 -75.4269 -6.76918 -47.3508 -5.52802 1.57042 -13.5444 -46.9794 -15.131 -16.8896 TIMING: 40338500 CPU: 15286.6, 0.0092041/step Wall: 15286.6, 0.0092041/step, 24.7015 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40338500 1903.9230 10430.4192 6827.3250 87.2343 -81312.9542 579.8082 0.0000 0.0000 24385.5331 -37098.7113 309.8945 -61484.2444 -36926.7619 310.5612 -168.7341 -166.1034 351042.1303 -30.2365 -30.2487 LDB: ============= START OF LOAD BALANCING ============== 15289.1 LDB: ============== END OF LOAD BALANCING =============== 15289.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15289.1 LDB: ============= START OF LOAD BALANCING ============== 15289.4 LDB: Largest compute 1184 load 0.042916 is 13.0% of average load 0.329008 LDB: Average compute 0.011241 is 3.4% of average load 0.329008 LDB: TIME 15289.4 LOAD: AVG 0.329008 MAX 0.351863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15289.4 LOAD: AVG 0.329008 MAX 0.351863 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15289.4 LOAD: AVG 0.329008 MAX 0.346539 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15289.4 LDB: =============== DONE WITH MIGRATION ================ 15289.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40339000 -250.493 -144.832 -270.026 -144.832 173.369 -160.819 -270.026 -160.819 -283.648 GPRESSURE: 40339000 -163.681 -49.9054 -315.77 -119.655 161.996 -27.7862 -181.097 -204.139 -364.587 PRESSAVG: 40339000 -26.8903 -16.9229 -23.0793 -16.9229 34.4717 20.7452 -23.0793 20.7452 5.73764 GPRESSAVG: 40339000 -29.0146 -17.3691 -23.8779 -15.1013 34.0256 22.4419 -23.0096 21.253 6.53318 TIMING: 40339000 CPU: 15291.2, 0.00930932/step Wall: 15291.2, 0.00930932/step, 24.9826 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40339000 1858.9554 10376.3071 6857.4326 92.1283 -81351.8579 541.8575 0.0000 0.0000 24361.7368 -37263.4401 309.5921 -61625.1770 -37091.4201 309.7664 -120.2575 -122.0908 350031.3765 4.4397 3.8481 PRESSURE: 40339500 -8.69128 289.995 241.018 289.995 -62.7524 60.222 241.018 60.222 506.406 GPRESSURE: 40339500 153.966 162.921 217.324 217.217 -134.004 167.99 193.647 -42.1938 416.607 PRESSAVG: 40339500 -22.5894 -9.14242 52.2111 -9.14242 37.925 38.5919 52.2111 38.5919 -22.0939 GPRESSAVG: 40339500 -22.1911 -10.5568 51.4873 -11.3201 38.0247 36.6237 52.9039 39.0246 -21.6698 TIMING: 40339500 CPU: 15295.9, 0.00924875/step Wall: 15295.9, 0.00924874/step, 24.8187 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40339500 1875.0802 10497.7125 6855.2801 96.3776 -81515.7782 832.0853 0.0000 0.0000 24199.0393 -37160.2032 307.5245 -61359.2425 -36987.9857 309.8251 144.9876 145.5228 351379.1205 -2.2527 -1.9454 WRITING COORDINATES TO DCD FILE AT STEP 40340000 WRITING COORDINATES TO RESTART FILE AT STEP 40340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40340000 268.373 -1.72829 498.866 -1.72829 -184.273 67.0921 498.866 67.0921 -509.116 GPRESSURE: 40340000 326.303 7.82043 291.701 94.1626 -163.988 6.73909 331.289 -3.4349 -480.503 PRESSAVG: 40340000 -61.5644 -32.1501 32.7599 -32.1501 43.4434 52.0444 32.7599 52.0444 21.2586 GPRESSAVG: 40340000 -60.9517 -30.9893 32.9706 -33.8285 44.0856 52.7918 32.8633 51.7838 22.7839 TIMING: 40340000 CPU: 15300.5, 0.00925598/step Wall: 15300.5, 0.00925598/step, 24.8369 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40340000 1835.0110 10477.1751 6886.1907 81.8380 -81526.4705 611.1645 0.0000 0.0000 24525.5484 -37109.5428 311.6739 -61635.0912 -36920.5808 309.5341 -141.6721 -106.0622 350772.4736 1.0459 1.9726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40340000 LDB: ============= START OF LOAD BALANCING ============== 15303.9 LDB: ============== END OF LOAD BALANCING =============== 15303.9 LDB: =============== DONE WITH MIGRATION ================ 15303.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15304.2 LDB: Largest compute 1184 load 0.040517 is 12.3% of average load 0.329630 LDB: Average compute 0.011288 is 3.4% of average load 0.329630 LDB: TIME 15304.3 LOAD: AVG 0.32963 MAX 0.35188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15304.3 LOAD: AVG 0.32963 MAX 0.35188 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15304.3 LOAD: AVG 0.32963 MAX 0.347221 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15304.3 LDB: =============== DONE WITH MIGRATION ================ 15304.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40340500 -55.7745 -327.894 57.4131 -327.894 12.2005 298.203 57.4131 298.203 380.993 GPRESSURE: 40340500 -1.01016 -410.123 -46.988 -14.3222 71.2788 239.753 51.0314 227.575 332.398 PRESSAVG: 40340500 51.5622 -20.5536 -10.009 -20.5536 8.11341 55.223 -10.009 55.223 -7.50163 GPRESSAVG: 40340500 52.8387 -21.0227 -10.2345 -17.9451 6.24514 55.4927 -10.4362 56.1594 -6.77273 TIMING: 40340500 CPU: 15305.1, 0.00920513/step Wall: 15305.1, 0.00920513/step, 24.6992 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40340500 1888.3352 10544.7997 6826.1040 83.7158 -81465.3200 835.4447 0.0000 0.0000 24418.3150 -36868.6056 310.3111 -61286.9206 -36686.2115 311.1552 112.4731 134.2223 351199.9229 17.3913 17.4370 PRESSURE: 40341000 -294.272 193.147 -242.045 193.147 -142.951 -71.3944 -242.045 -71.3944 -150.687 GPRESSURE: 40341000 -124.642 138.367 -224.487 238.18 -104.061 16.8476 -241.204 50.0297 -316.817 PRESSAVG: 40341000 -15.2834 32.6647 -8.29755 32.6647 46.4086 -13.647 -8.29755 -13.647 -3.49421 GPRESSAVG: 40341000 -14.7626 34.5593 -10.3814 33.6216 46.1596 -12.7808 -8.2731 -14.2483 -2.80792 TIMING: 40341000 CPU: 15309.7, 0.00926144/step Wall: 15309.7, 0.00926144/step, 24.849 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40341000 1916.1940 10502.6222 6849.1401 98.4734 -81480.5960 717.3165 0.0000 0.0000 24516.4598 -36880.3900 311.5584 -61396.8498 -36706.2942 311.1353 -195.9698 -181.8399 350851.7855 9.2103 9.5297 PRESSURE: 40341500 -419.497 -106.928 266.575 -106.928 -176.147 15.1659 266.575 15.1659 127.439 GPRESSURE: 40341500 -431.321 -30.6955 355.343 -139.323 -235.133 54.2537 -32.4163 175.543 232.56 PRESSAVG: 40341500 20.803 37.0376 3.26396 37.0376 7.0996 -5.08046 3.26397 -5.08046 19.3225 GPRESSAVG: 40341500 20.3242 35.9704 1.10176 36.2708 7.52557 -6.04242 3.04406 -4.03326 21.1035 TIMING: 40341500 CPU: 15314.3, 0.00922791/step Wall: 15314.3, 0.00922791/step, 24.7577 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40341500 1926.0978 10478.9459 6837.3012 90.0202 -81219.6598 535.2905 0.0000 0.0000 24324.6472 -37027.3571 309.1208 -61352.0043 -36857.0002 309.9808 -156.0683 -144.6313 351188.3224 15.7417 16.3178 LDB: ============= START OF LOAD BALANCING ============== 15318.7 LDB: ============== END OF LOAD BALANCING =============== 15318.7 LDB: =============== DONE WITH MIGRATION ================ 15318.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15319 LDB: Largest compute 1184 load 0.044164 is 13.5% of average load 0.327940 LDB: Average compute 0.011204 is 3.4% of average load 0.327940 LDB: TIME 15319 LOAD: AVG 0.32794 MAX 0.354877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15319 LOAD: AVG 0.32794 MAX 0.354877 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15319 LOAD: AVG 0.32794 MAX 0.345663 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15319 LDB: =============== DONE WITH MIGRATION ================ 15319 Info: useSync: 1 useProxySync: 0 PRESSURE: 40342000 -98.8779 65.9426 138.388 65.9426 486.58 199.081 138.388 199.081 -359.105 GPRESSURE: 40342000 -155.263 -23.0969 13.4405 82.7976 669.08 97.853 121.2 161.46 -493.351 PRESSAVG: 40342000 -66.6867 -20.9649 -11.4082 -20.9649 5.62905 59.1184 -11.4082 59.1184 -6.43758 GPRESSAVG: 40342000 -65.5999 -19.9139 -12.1103 -21.1978 4.48557 59.9545 -11.1861 58.3651 -5.60649 TIMING: 40342000 CPU: 15319, 0.00927661/step Wall: 15319, 0.00927661/step, 24.8871 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40342000 1906.0031 10465.1515 6827.8040 82.9826 -81361.4172 667.4488 0.0000 0.0000 24328.6700 -37083.3571 309.1719 -61412.0272 -36907.4293 310.0622 9.5324 6.8222 351927.7310 -22.4984 -22.2403 PRESSURE: 40342500 -173.896 151.311 180.723 151.311 -14.1634 35.8465 180.723 35.8465 110.567 GPRESSURE: 40342500 -145.193 158.912 169.513 145.599 -2.34967 -5.47017 68.9978 86.3451 117.11 PRESSAVG: 40342500 -30.5587 11.8409 13.202 11.8409 63.1537 -20.0603 13.202 -20.0603 1.25109 GPRESSAVG: 40342500 -32.1163 10.9602 12.1048 12.8828 61.7125 -21.5288 13.729 -16.7484 0.124479 TIMING: 40342500 CPU: 15323.6, 0.00930371/step Wall: 15323.6, 0.00930371/step, 24.9585 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40342500 1906.8671 10404.0688 6837.3207 103.2304 -81468.1174 648.7797 0.0000 0.0000 24417.7089 -37150.1420 310.3034 -61567.8508 -36973.3037 309.8781 -25.8309 -10.1440 351545.6716 11.2820 9.9069 PRESSURE: 40343000 392.245 -110.856 -36.1628 -110.856 -251.595 -255.551 -36.1628 -255.551 320.976 GPRESSURE: 40343000 349.932 -147.958 -22.8509 -170.823 -133.811 -201.269 23.5025 -196.529 238.336 PRESSAVG: 40343000 -36.5485 -21.7793 8.7743 -21.7793 -13.4134 -25.3967 8.7743 -25.3967 -5.93942 GPRESSAVG: 40343000 -38.1981 -22.4887 8.54632 -20.7554 -11.8764 -24.7474 8.23574 -26.722 -5.85325 TIMING: 40343000 CPU: 15328.3, 0.00930709/step Wall: 15328.3, 0.00930709/step, 24.9663 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40343000 1923.4961 10460.3651 6843.8162 89.8553 -81370.8768 576.8723 0.0000 0.0000 24217.3098 -37259.1621 307.7567 -61476.4718 -37083.7049 309.5138 153.8753 151.4854 350026.3805 -18.6338 -18.6426 LDB: ============= START OF LOAD BALANCING ============== 15333.5 LDB: ============== END OF LOAD BALANCING =============== 15333.5 LDB: =============== DONE WITH MIGRATION ================ 15333.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15333.9 LDB: Largest compute 1184 load 0.041193 is 12.5% of average load 0.329604 LDB: Average compute 0.011218 is 3.4% of average load 0.329604 LDB: TIME 15333.9 LOAD: AVG 0.329604 MAX 0.353578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15333.9 LOAD: AVG 0.329604 MAX 0.353578 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15333.9 LOAD: AVG 0.329604 MAX 0.347484 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15333.9 LDB: =============== DONE WITH MIGRATION ================ 15333.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40343500 -330.176 -182.451 197.822 -182.451 -83.0368 81.4691 197.822 81.4691 68.5561 GPRESSURE: 40343500 -227.162 -315.156 207.912 -91.5811 -86.8713 119.629 173.98 176.834 75.8467 PRESSAVG: 40343500 -13.6072 7.40903 11.666 7.40903 28.0262 44.4595 11.666 44.4595 -3.02552 GPRESSAVG: 40343500 -12.9085 5.6365 12.6633 7.15824 26.7625 45.1303 8.04639 45.1969 -3.64028 TIMING: 40343500 CPU: 15332.9, 0.0092631/step Wall: 15332.9, 0.0092631/step, 24.847 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40343500 1913.4349 10471.0716 6831.6324 90.6489 -81415.1424 571.6546 0.0000 0.0000 24323.6151 -37213.0848 309.1077 -61536.6999 -37039.2124 308.9648 -114.8854 -79.3954 351484.7534 3.7978 3.4046 PRESSURE: 40344000 -294.69 183.032 -48.8423 183.032 -192.659 -20.5497 -48.8423 -20.5497 -196.922 GPRESSURE: 40344000 -238.71 48.955 -4.04662 204.752 -132.958 -102.563 51.5123 215.091 -285.373 PRESSAVG: 40344000 -34.2854 22.6568 62.6364 22.6568 3.12732 43.1237 62.6364 43.1237 -10.3381 GPRESSAVG: 40344000 -34.8678 21.431 60.0169 20.5186 4.17745 43.1866 64.6531 40.6035 -9.73049 TIMING: 40344000 CPU: 15337.5, 0.00923818/step Wall: 15337.5, 0.00923818/step, 24.7788 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40344000 1890.0361 10492.8871 6936.6873 95.5976 -81413.1944 663.9569 0.0000 0.0000 24430.7945 -36903.2349 310.4697 -61334.0294 -36728.8747 310.0003 -228.0907 -219.0136 351503.8336 -13.8321 -13.4736 PRESSURE: 40344500 158.643 -214.399 101.159 -214.399 458.969 152.702 101.159 152.702 103.253 GPRESSURE: 40344500 287.288 -229.149 51.7752 -286.528 378.606 47.5691 -64.8758 102.188 138.387 PRESSAVG: 40344500 3.7971 -0.726396 11.0215 -0.726396 -66.5731 -37.3182 11.0215 -37.3182 -26.8036 GPRESSAVG: 40344500 5.92525 -0.690197 13.4415 -1.17716 -65.9464 -38.2107 9.96605 -38.1165 -26.8033 TIMING: 40344500 CPU: 15342.2, 0.00930155/step Wall: 15342.2, 0.00930155/step, 24.9475 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40344500 1857.0954 10429.5871 6995.6242 95.2159 -81626.8086 754.8453 0.0000 0.0000 24332.6554 -37161.7854 309.2226 -61494.4408 -36988.0229 310.0651 240.2884 268.0935 349378.0123 -29.8598 -28.9415 LDB: ============= START OF LOAD BALANCING ============== 15348.4 LDB: ============== END OF LOAD BALANCING =============== 15348.4 LDB: =============== DONE WITH MIGRATION ================ 15348.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15348.8 LDB: Largest compute 1118 load 0.043019 is 13.1% of average load 0.329521 LDB: Average compute 0.011296 is 3.4% of average load 0.329521 LDB: TIME 15348.8 LOAD: AVG 0.329521 MAX 0.358236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15348.8 LOAD: AVG 0.329521 MAX 0.358236 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15348.8 LOAD: AVG 0.329521 MAX 0.347059 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15348.8 LDB: =============== DONE WITH MIGRATION ================ 15348.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40345000 WRITING COORDINATES TO RESTART FILE AT STEP 40345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40345000 332.802 -377.283 -253.956 -377.283 -297.082 150.424 -253.956 150.424 -46.6395 GPRESSURE: 40345000 275.593 -130.321 -457.644 -319.727 -245.585 72.4462 -280.619 234.764 27.5874 PRESSAVG: 40345000 19.0173 -57.1883 -43.3148 -57.1883 -55.7485 12.791 -43.3148 12.791 30.0409 GPRESSAVG: 40345000 20.64 -55.3055 -43.8003 -58.375 -57.2345 10.9736 -42.1651 14.6701 29.3602 TIMING: 40345000 CPU: 15346.9, 0.00937762/step Wall: 15346.9, 0.00937762/step, 25.1503 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40345000 1931.9803 10562.0876 6960.0334 92.6119 -81311.0421 542.0736 0.0000 0.0000 24363.2989 -36858.9564 309.6120 -61222.2553 -36684.5235 310.6641 -3.6398 19.1982 349908.4801 -2.2301 -2.4114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40345000 PRESSURE: 40345500 -171.002 -204.649 -327.238 -204.649 332.616 -75.4824 -327.238 -75.4824 -314.749 GPRESSURE: 40345500 -153.234 -220.187 -254.656 -127.745 351.157 -135.381 -307.656 127.697 -257.415 PRESSAVG: 40345500 25.1303 -46.7017 -29.6276 -46.7017 3.85263 22.8084 -29.6276 22.8084 3.33619 GPRESSAVG: 40345500 25.9917 -45.5347 -30.2923 -45.8417 4.61756 22.5404 -28.9191 22.605 2.57635 TIMING: 40345500 CPU: 15351.5, 0.00922571/step Wall: 15351.5, 0.00922571/step, 24.7416 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40345500 1888.0883 10437.2356 6906.6690 88.8013 -80933.1833 427.2598 0.0000 0.0000 24294.4054 -36890.7238 308.7365 -61185.1293 -36715.3088 310.1897 -51.0447 -19.8309 350862.4507 10.7730 11.0619 PRESSURE: 40346000 -67.1485 -178.395 1.62179 -178.395 26.0129 33.6591 1.62179 33.6591 416.773 GPRESSURE: 40346000 -48.8821 -201.752 -120.959 -220.215 258.85 -6.01745 -181.409 -78.6055 226.026 PRESSAVG: 40346000 -62.8255 -20.9331 -86.5453 -20.9331 27.2751 55.0135 -86.5453 55.0135 2.68641 GPRESSAVG: 40346000 -62.8478 -19.9893 -86.6334 -20.5185 25.8716 56.5504 -88.609 56.0252 4.34484 TIMING: 40346000 CPU: 15356.1, 0.00924102/step Wall: 15356.1, 0.00924102/step, 24.7813 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40346000 1840.3120 10484.6195 6850.5685 93.6189 -81525.7066 771.2582 0.0000 0.0000 24182.5930 -37302.7365 307.3155 -61485.3295 -37114.6041 309.1742 125.2124 145.3316 350999.1361 -10.9546 -10.8771 PRESSURE: 40346500 -213.766 224.872 16.2146 224.872 -346.964 58.3046 16.2146 58.3046 -76.5054 GPRESSURE: 40346500 -206.029 108.046 103.069 141.688 -303.426 16.2704 243.692 60.1079 -145.495 PRESSAVG: 40346500 -8.51526 8.70195 -33.1087 8.70195 18.6601 -31.8602 -33.1087 -31.8602 15.794 GPRESSAVG: 40346500 -8.19219 9.43549 -33.4192 7.94822 18.3601 -30.8448 -32.0522 -31.8915 17.3946 TIMING: 40346500 CPU: 15360.7, 0.00926911/step Wall: 15360.7, 0.00926911/step, 24.8554 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40346500 1954.8653 10446.5713 6876.4231 103.9108 -81318.3729 341.5637 0.0000 0.0000 24348.4900 -37246.5487 309.4238 -61595.0387 -37065.7199 308.9718 -212.4119 -218.3167 350706.8650 8.6463 9.1875 LDB: ============= START OF LOAD BALANCING ============== 15363.2 LDB: ============== END OF LOAD BALANCING =============== 15363.2 LDB: =============== DONE WITH MIGRATION ================ 15363.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15363.6 LDB: Largest compute 732 load 0.042652 is 12.9% of average load 0.330614 LDB: Average compute 0.011290 is 3.4% of average load 0.330614 LDB: TIME 15363.6 LOAD: AVG 0.330614 MAX 0.358709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15363.6 LOAD: AVG 0.330614 MAX 0.358709 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15363.6 LOAD: AVG 0.330614 MAX 0.347812 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15363.6 LDB: =============== DONE WITH MIGRATION ================ 15363.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40347000 227.668 -283.527 -3.96917 -283.527 -184.981 -5.74685 -3.96917 -5.74685 387.218 GPRESSURE: 40347000 160.22 -223.703 162.647 -340.496 -185.092 -36.3803 -49.3446 -162.839 433.496 PRESSAVG: 40347000 68.4504 7.79703 -14.0657 7.79703 -50.4141 8.8587 -14.0657 8.8587 -0.531085 GPRESSAVG: 40347000 67.8613 5.62479 -16.3264 8.28279 -49.9501 12.7244 -13.7381 8.51311 -0.319502 TIMING: 40347000 CPU: 15365.4, 0.00927738/step Wall: 15365.4, 0.00927738/step, 24.8763 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40347000 1902.4813 10483.3430 6912.0890 83.8241 -81276.3084 273.9163 0.0000 0.0000 24457.7296 -37162.9251 310.8120 -61620.6547 -36980.8750 310.0460 143.3019 136.2080 348873.3120 5.8351 5.8639 PRESSURE: 40347500 89.3399 92.0632 -51.8913 92.0632 240.022 -57.3425 -51.8913 -57.3425 -408.709 GPRESSURE: 40347500 171.307 27.6333 -67.4044 81.8642 205.856 45.2527 -56.0771 -189.026 -397.247 PRESSAVG: 40347500 12.0489 -70.7251 -35.576 -70.7251 85.8438 53.4043 -35.576 53.4043 -0.261999 GPRESSAVG: 40347500 10.928 -69.3007 -34.8449 -70.1401 85.5646 51.8286 -36.0454 51.8076 -0.0508069 TIMING: 40347500 CPU: 15370, 0.00925446/step Wall: 15370, 0.00925446/step, 24.8135 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40347500 1884.3981 10329.4792 6856.2293 89.4447 -81435.2683 589.3894 0.0000 0.0000 24433.0849 -37253.2427 310.4988 -61686.3276 -37073.3363 309.5976 -26.4492 -6.6946 349841.4212 32.5436 32.1473 PRESSURE: 40348000 -56.6405 -63.482 140.238 -63.482 365.16 55.3288 140.238 55.3288 776.424 GPRESSURE: 40348000 -101.935 -270.974 113.316 -76.6611 455.299 123.045 153.005 -32.9117 794.242 PRESSAVG: 40348000 48.0595 -4.48552 27.7896 -4.48552 9.16281 60.8616 27.7896 60.8616 24.9193 GPRESSAVG: 40348000 49.5372 -4.16706 25.9914 -4.65606 10.0287 60.3202 27.9633 60.4529 24.0641 TIMING: 40348000 CPU: 15374.6, 0.00925707/step Wall: 15374.6, 0.00925708/step, 24.8193 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40348000 1895.8033 10534.0761 6886.1566 79.5657 -81377.1327 524.3311 0.0000 0.0000 24584.8037 -36872.3962 312.4269 -61457.2000 -36689.1338 310.1601 361.6477 382.5356 349050.8970 27.3805 27.8767 LDB: ============= START OF LOAD BALANCING ============== 15378 LDB: ============== END OF LOAD BALANCING =============== 15378 LDB: =============== DONE WITH MIGRATION ================ 15378 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15378.4 LDB: Largest compute 166 load 0.042540 is 12.9% of average load 0.330256 LDB: Average compute 0.011284 is 3.4% of average load 0.330256 LDB: TIME 15378.4 LOAD: AVG 0.330256 MAX 0.353286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15378.4 LOAD: AVG 0.330256 MAX 0.353286 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15378.4 LOAD: AVG 0.330256 MAX 0.347782 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15378.4 LDB: =============== DONE WITH MIGRATION ================ 15378.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40348500 -239.159 -158.46 93.7068 -158.46 64.9923 -105.482 93.7068 -105.482 74.2044 GPRESSURE: 40348500 -151.781 -144.654 63.6614 -207.068 -8.03628 -145.423 135.283 -163.22 189.673 PRESSAVG: 40348500 3.7318 9.87609 39.7766 9.87609 -34.4536 -39.9568 39.7766 -39.9568 -10.1921 GPRESSAVG: 40348500 3.90851 6.14787 43.4001 12.387 -35.8721 -41.081 38.9114 -38.0668 -10.2459 TIMING: 40348500 CPU: 15379.3, 0.0093239/step Wall: 15379.3, 0.0093239/step, 24.9971 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40348500 1894.2237 10545.0333 6879.9189 88.0106 -81436.9860 699.0887 0.0000 0.0000 24518.1329 -36812.5778 311.5796 -61330.7107 -36632.3762 311.5093 -33.3207 9.9518 350614.0846 -13.6380 -14.0698 PRESSURE: 40349000 -110.883 34.9471 539.381 34.9471 486.768 322.173 539.381 322.173 75.0363 GPRESSURE: 40349000 32.68 17.9225 552.729 208.176 210.82 360.999 324.876 131.036 244.047 PRESSAVG: 40349000 8.33994 12.555 -6.76749 12.555 -1.26312 -27.5597 -6.76749 -27.5597 4.67565 GPRESSAVG: 40349000 9.74927 13.0895 -7.54184 13.3673 -2.8391 -27.8617 -7.38449 -28.6107 3.43226 TIMING: 40349000 CPU: 15384, 0.00929416/step Wall: 15384, 0.00929417/step, 24.9161 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40349000 1969.9861 10684.2584 6946.7827 89.1467 -81872.3320 944.7505 0.0000 0.0000 24301.5399 -36935.8677 308.8271 -61237.4077 -36762.8826 311.7604 150.3069 162.5157 349928.9742 3.9175 3.4475 PRESSURE: 40349500 -176.13 -18.3159 19.3062 -18.3159 260.284 35.1723 19.3062 35.1723 80.9344 GPRESSURE: 40349500 -60.8439 20.1551 -73.5185 181.994 297.38 73.9248 119.885 170.002 17.8357 PRESSAVG: 40349500 -48.2116 36.0262 -28.3775 36.0262 9.30531 -10.6601 -28.3775 -10.6601 -23.6098 GPRESSAVG: 40349500 -48.4046 35.5498 -26.9606 34.678 9.3923 -12.593 -27.3027 -10.817 -23.7038 TIMING: 40349500 CPU: 15388.6, 0.00928291/step Wall: 15388.6, 0.00928291/step, 24.8846 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40349500 1893.9386 10459.1548 6902.4601 88.8736 -81498.2104 621.9374 0.0000 0.0000 24394.3055 -37137.5403 310.0060 -61531.8458 -36946.6729 310.5122 55.0294 84.7905 350020.8532 -20.8387 -20.9054 LDB: ============= START OF LOAD BALANCING ============== 15392.9 LDB: ============== END OF LOAD BALANCING =============== 15392.9 LDB: =============== DONE WITH MIGRATION ================ 15392.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15393.3 LDB: Largest compute 1118 load 0.042260 is 12.8% of average load 0.328923 LDB: Average compute 0.011279 is 3.4% of average load 0.328923 LDB: TIME 15393.3 LOAD: AVG 0.328923 MAX 0.357471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15393.3 LOAD: AVG 0.328923 MAX 0.357471 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15393.3 LOAD: AVG 0.328923 MAX 0.346425 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15393.3 LDB: =============== DONE WITH MIGRATION ================ 15393.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40350000 WRITING COORDINATES TO RESTART FILE AT STEP 40350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40350000 620.26 -204.304 -441.805 -204.304 633.471 187.508 -441.805 187.508 21.1421 GPRESSURE: 40350000 489.077 -149.223 -298.817 -166.288 739.485 137.567 -243.868 62.6216 84.5028 PRESSAVG: 40350000 2.11593 92.8104 -33.4835 92.8104 26.5355 1.79574 -33.4835 1.79574 20.5057 GPRESSAVG: 40350000 2.56756 91.8577 -34.7779 94.792 26.2375 0.587489 -33.6844 1.93662 22.3424 TIMING: 40350000 CPU: 15393.3, 0.00936361/step Wall: 15393.3, 0.00936361/step, 25.0997 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40350000 1926.5979 10451.5490 6918.5462 83.7393 -81726.1968 755.6049 0.0000 0.0000 24405.0908 -37185.0688 310.1431 -61590.1595 -37003.7395 309.6917 424.9577 437.6883 349784.2222 16.3857 17.0492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40350000 PRESSURE: 40350500 430.372 -35.1924 299.345 -35.1924 399.059 385.702 299.345 385.702 245.888 GPRESSURE: 40350500 382.235 -57.2711 374.905 -41.5792 435.887 359.549 218.091 361.048 266.118 PRESSAVG: 40350500 -27.3443 -37.7266 -12.6681 -37.7266 14.36 14.1868 -12.6681 14.1868 -15.4231 GPRESSAVG: 40350500 -26.5449 -38.107 -11.9597 -38.6297 14.3215 14.4295 -11.9167 15.7597 -15.9385 TIMING: 40350500 CPU: 15397.9, 0.00928168/step Wall: 15397.9, 0.00928168/step, 24.8788 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40350500 1927.8068 10304.6707 6937.2736 96.7189 -81515.1720 899.9582 0.0000 0.0000 24317.3442 -37031.3996 309.0280 -61348.7438 -36853.6544 310.2474 358.4399 361.4134 350766.3429 -9.4691 -9.3873 PRESSURE: 40351000 289.11 40.2941 -133.892 40.2941 359.817 -289.937 -133.892 -289.937 274.367 GPRESSURE: 40351000 257.24 17.5146 -116.402 -30.8579 315.196 -297.05 3.16559 -194.665 409.788 PRESSAVG: 40351000 -64.5565 -33.697 -27.6306 -33.697 15.4004 56.9711 -27.6306 56.9711 -9.47564 GPRESSAVG: 40351000 -65.0242 -32.306 -27.7666 -33.516 16.9181 57.5785 -28.4867 57.2241 -10.1998 TIMING: 40351000 CPU: 15402.6, 0.00933139/step Wall: 15402.6, 0.00933139/step, 25.0107 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40351000 1951.3412 10485.1674 6893.4817 95.4009 -81488.8358 779.0412 0.0000 0.0000 24368.5584 -36915.8450 309.6788 -61284.4034 -36748.7899 309.2619 307.7646 327.4078 352048.0032 -19.5439 -19.4353 LDB: ============= START OF LOAD BALANCING ============== 15407.9 LDB: ============== END OF LOAD BALANCING =============== 15407.9 LDB: =============== DONE WITH MIGRATION ================ 15407.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15408.2 LDB: Largest compute 454 load 0.040474 is 12.3% of average load 0.329222 LDB: Average compute 0.011225 is 3.4% of average load 0.329222 LDB: TIME 15408.2 LOAD: AVG 0.329222 MAX 0.365343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15408.2 LOAD: AVG 0.329222 MAX 0.365343 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15408.3 LOAD: AVG 0.329222 MAX 0.346916 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15408.3 LDB: =============== DONE WITH MIGRATION ================ 15408.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40351500 612.305 34.9772 165.023 34.9772 -168.099 288.057 165.023 288.057 -155.096 GPRESSURE: 40351500 653.353 65.3882 277.021 -126.552 -196.081 221.167 115.283 167.361 -172.737 PRESSAVG: 40351500 -59.0267 -43.1012 -28.6034 -43.1012 68.7758 27.8471 -28.6034 27.8471 12.9985 GPRESSAVG: 40351500 -60.1789 -43.7006 -28.3304 -43.5332 68.2329 28.7515 -28.7337 24.7187 11.7099 TIMING: 40351500 CPU: 15407.3, 0.00944521/step Wall: 15407.3, 0.00944521/step, 25.3145 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40351500 1886.3000 10294.9464 6863.9065 85.6212 -81305.4367 754.2066 0.0000 0.0000 24472.4125 -36948.0434 310.9986 -61420.4559 -36759.4272 310.6922 96.3701 94.8452 350786.1985 7.5825 6.5880 PRESSURE: 40352000 395.248 52.6765 -101.713 52.6765 347.097 -47.2664 -101.713 -47.2664 -68.1606 GPRESSURE: 40352000 310.181 -36.5382 -16.2004 -7.44108 414.298 -38.3018 -99.3066 -63.0612 18.9691 PRESSAVG: 40352000 -20.4712 73.8544 11.626 73.8544 25.4312 -7.1631 11.626 -7.1631 1.81295 GPRESSAVG: 40352000 -19.9373 75.1769 10.7816 75.0923 25.4752 -6.98126 12.2114 -4.72121 1.73722 TIMING: 40352000 CPU: 15412, 0.00931441/step Wall: 15412, 0.00931441/step, 24.9626 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40352000 1898.2403 10439.1611 6938.1113 98.2489 -81045.1213 451.9155 0.0000 0.0000 24425.2157 -36794.2285 310.3988 -61219.4442 -36621.2195 310.8341 224.7282 247.8160 349817.6264 2.2577 2.4250 PRESSURE: 40352500 -508.315 -273.955 -318.871 -273.955 -558.058 53.4008 -318.871 53.4008 -433.77 GPRESSURE: 40352500 -481.014 -261.401 -173.171 -130.718 -619.581 118.622 -321.766 83.095 -336.63 PRESSAVG: 40352500 -2.70795 -11.3749 10.7178 -11.3749 35.6561 -29.622 10.7178 -29.622 15.7826 GPRESSAVG: 40352500 -3.83054 -12.2462 13.3587 -10.3909 35.6924 -30.0137 9.64128 -27.6809 17.2103 TIMING: 40352500 CPU: 15416.6, 0.00926053/step Wall: 15416.6, 0.00926053/step, 24.8169 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40352500 1915.3328 10362.6717 6917.6865 86.8818 -80744.1496 199.4618 0.0000 0.0000 24096.8938 -37165.2213 306.2265 -61262.1151 -36985.2341 310.0788 -500.0479 -479.0749 351884.1314 16.2436 16.3574 LDB: ============= START OF LOAD BALANCING ============== 15422.8 LDB: ============== END OF LOAD BALANCING =============== 15422.8 LDB: =============== DONE WITH MIGRATION ================ 15422.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15423.2 LDB: Largest compute 1316 load 0.040409 is 12.2% of average load 0.330314 LDB: Average compute 0.011241 is 3.4% of average load 0.330314 LDB: TIME 15423.2 LOAD: AVG 0.330314 MAX 0.357414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15423.2 LOAD: AVG 0.330314 MAX 0.357414 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15423.2 LOAD: AVG 0.330314 MAX 0.348171 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15423.2 LDB: =============== DONE WITH MIGRATION ================ 15423.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40353000 -66.5124 75.474 361.793 75.474 -715.788 7.71178 361.793 7.71178 218.953 GPRESSURE: 40353000 -79.8506 34.2299 380.941 118.279 -656.063 -82.8455 391.106 201.023 264.734 PRESSAVG: 40353000 -53.8191 -0.103543 -27.4803 -0.103543 -4.80076 8.79025 -27.4803 8.79025 -22.8666 GPRESSAVG: 40353000 -53.5549 3.11321 -26.9038 -1.22569 -5.06644 6.42505 -27.3809 8.44249 -23.002 TIMING: 40353000 CPU: 15421.3, 0.00935542/step Wall: 15421.3, 0.00935542/step, 25.0699 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40353000 1930.1683 10522.6164 6856.0205 94.7162 -81098.4906 419.8595 0.0000 0.0000 24401.7165 -36873.3933 310.1002 -61275.1098 -36691.6919 310.0659 -187.7826 -157.0598 350576.2836 -27.1622 -27.2078 PRESSURE: 40353500 762.476 -119.937 -95.4293 -119.937 259.972 21.1335 -95.4293 21.1335 -24.3975 GPRESSURE: 40353500 679.291 -288.074 -201.272 -59.6165 334.95 -28.5149 -62.2791 33.4683 50.7926 PRESSAVG: 40353500 -14.5312 -4.23735 -9.77729 -4.23735 23.1907 -15.2951 -9.77729 -15.2951 12.1449 GPRESSAVG: 40353500 -13.6911 -4.12792 -8.77482 -3.79963 24.7515 -15.8498 -10.1297 -16.4919 11.4047 TIMING: 40353500 CPU: 15425.9, 0.00931903/step Wall: 15425.9, 0.00931903/step, 24.9711 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40353500 1893.0920 10403.7541 6920.1142 93.9892 -81318.3123 591.3856 0.0000 0.0000 24321.5986 -37094.3785 309.0820 -61415.9772 -36912.1405 310.0920 332.6834 355.0112 351687.6712 6.9348 7.4884 PRESSURE: 40354000 130.249 -38.9223 -203.222 -38.9223 30.1729 333.397 -203.222 333.397 245.27 GPRESSURE: 40354000 160.647 -45.7171 -299.395 4.4641 204.263 153.031 -142.357 295.319 163.523 PRESSAVG: 40354000 39.0027 -38.1797 18.0529 -38.1797 -20.769 -42.3869 18.0529 -42.3869 -6.75493 GPRESSAVG: 40354000 39.3925 -37.1233 17.6161 -39.9635 -21.1382 -42.7248 17.1025 -44.7708 -7.11842 TIMING: 40354000 CPU: 15430.6, 0.00930754/step Wall: 15430.6, 0.00930754/step, 24.939 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40354000 1857.5618 10331.5994 6904.4657 85.7925 -81720.6088 810.8548 0.0000 0.0000 24576.1012 -37154.2335 312.3163 -61730.3347 -36972.0012 309.6938 135.2306 176.1443 349579.4669 3.8263 3.7120 PRESSURE: 40354500 37.0133 46.8614 45.2893 46.8614 -251.989 228.906 45.2893 228.906 187.222 GPRESSURE: 40354500 -31.3798 84.5055 74.3086 -19.6034 -148.124 40.7325 39.9355 47.509 201.669 PRESSAVG: 40354500 36.1631 49.3273 46.8241 49.3273 9.87925 -11.793 46.8241 -11.793 2.66771 GPRESSAVG: 40354500 35.4994 47.8758 48.8204 49.1499 9.04021 -10.9373 45.1583 -13.1612 1.73461 TIMING: 40354500 CPU: 15435.2, 0.00932048/step Wall: 15435.2, 0.00932048/step, 24.9724 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40354500 1891.5800 10445.7170 6939.3824 88.9463 -81616.4203 768.8842 0.0000 0.0000 24522.1529 -36959.7574 311.6307 -61481.9103 -36799.4588 309.5326 -9.2510 7.3882 350672.9548 16.2367 15.4247 LDB: ============= START OF LOAD BALANCING ============== 15437.7 LDB: ============== END OF LOAD BALANCING =============== 15437.7 LDB: =============== DONE WITH MIGRATION ================ 15437.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15438.1 LDB: Largest compute 3084 load 0.040986 is 12.4% of average load 0.330294 LDB: Average compute 0.011256 is 3.4% of average load 0.330294 LDB: TIME 15438.1 LOAD: AVG 0.330294 MAX 0.365669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15438.1 LOAD: AVG 0.330294 MAX 0.365669 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15438.1 LOAD: AVG 0.330294 MAX 0.348243 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15438.1 LDB: =============== DONE WITH MIGRATION ================ 15438.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40355000 WRITING COORDINATES TO RESTART FILE AT STEP 40355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40355000 -67.1286 5.24534 1.56622 5.24534 119.827 304.544 1.56622 304.544 175.714 GPRESSURE: 40355000 -123.225 77.3933 19.4775 1.93368 185.788 343.913 -4.91333 319.272 180.446 PRESSAVG: 40355000 2.22899 54.923 25.4555 54.923 10.1294 8.30869 25.4555 8.30869 -62.8628 GPRESSAVG: 40355000 3.53924 53.5447 24.2705 55.7366 10.0739 8.49129 27.9188 7.51752 -62.0215 TIMING: 40355000 CPU: 15439.9, 0.00937661/step Wall: 15439.9, 0.00937661/step, 25.1215 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40355000 1878.1601 10413.1239 6918.5728 94.9441 -81329.3781 675.7492 0.0000 0.0000 24132.1187 -37216.7092 306.6741 -61348.8279 -37035.7528 309.9824 76.1377 81.0030 350394.9194 -16.8348 -16.1361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40355000 PRESSURE: 40355500 -550.939 67.3733 13.8868 67.3733 -279.669 -456.168 13.8868 -456.168 37.3706 GPRESSURE: 40355500 -507.173 308.199 18.0357 121.672 -234.101 -439.987 -43.7814 -447.982 77.7676 PRESSAVG: 40355500 -27.4772 -20.6927 24.7975 -20.6927 72.9995 58.4759 24.7975 58.4759 7.33703 GPRESSAVG: 40355500 -28.589 -20.7434 25.8752 -19.7935 73.3606 59.0946 24.7639 57.1848 5.73763 TIMING: 40355500 CPU: 15444.6, 0.00934278/step Wall: 15444.6, 0.00934277/step, 25.0296 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40355500 1881.6829 10342.3697 6947.5146 89.1294 -81475.9232 788.1766 0.0000 0.0000 24246.9663 -37180.0836 308.1336 -61427.0499 -37006.2290 309.0053 -264.4124 -221.1689 350960.9289 17.6198 16.8364 PRESSURE: 40356000 -19.8631 -16.5931 86.6071 -16.5931 199.062 -157.23 86.6071 -157.23 -310.35 GPRESSURE: 40356000 -64.0577 43.9294 71.4067 -31.4252 238.56 -136.683 113.365 -297.685 -198.337 PRESSAVG: 40356000 -8.04463 40.5986 -60.2587 40.5986 44.4522 13.809 -60.2587 13.809 -17.287 GPRESSAVG: 40356000 -7.58561 39.8039 -61.0061 38.9581 43.0896 12.2944 -60.5739 14.962 -16.9336 TIMING: 40356000 CPU: 15449.2, 0.00925654/step Wall: 15449.2, 0.00925654/step, 24.7972 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40356000 1918.2182 10330.7592 6944.7729 99.3453 -81539.1071 673.1865 0.0000 0.0000 24543.4783 -37029.3467 311.9017 -61572.8250 -36850.1205 308.7946 -43.7172 -7.9449 350388.6690 6.3736 6.1901 LDB: ============= START OF LOAD BALANCING ============== 15452.6 LDB: ============== END OF LOAD BALANCING =============== 15452.6 LDB: =============== DONE WITH MIGRATION ================ 15452.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15453 LDB: Largest compute 454 load 0.041087 is 12.4% of average load 0.331059 LDB: Average compute 0.011285 is 3.4% of average load 0.331059 LDB: TIME 15453 LOAD: AVG 0.331059 MAX 0.356504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15453 LOAD: AVG 0.331059 MAX 0.356504 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15453 LOAD: AVG 0.331059 MAX 0.348686 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15453 LDB: =============== DONE WITH MIGRATION ================ 15453 Info: useSync: 1 useProxySync: 0 PRESSURE: 40356500 -178.352 -180.294 127.797 -180.294 104.936 -510.706 127.797 -510.706 -378.467 GPRESSURE: 40356500 -67.5993 65.2316 170.689 -313.769 174.2 -566.498 -2.20247 -346.863 -410.692 PRESSAVG: 40356500 -82.1027 -29.5922 1.87963 -29.5922 67.9982 -14.7367 1.87963 -14.7367 3.18692 GPRESSAVG: 40356500 -82.8147 -27.3929 2.30536 -27.9727 67.7568 -16.4777 0.31568 -14.21 1.59775 TIMING: 40356500 CPU: 15453.9, 0.00936827/step Wall: 15453.9, 0.00936827/step, 25.0953 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40356500 1949.5319 10517.0182 6938.9025 85.0479 -81413.1582 439.3318 0.0000 0.0000 24436.2411 -37047.0848 310.5389 -61483.3259 -36880.1160 310.6887 -150.6278 -101.3637 349375.4130 -3.6392 -4.4867 PRESSURE: 40357000 -255.664 -253.343 147.207 -253.343 -320.824 386.502 147.207 386.502 -95.4085 GPRESSURE: 40357000 -166.025 -60.3582 312.369 -238.526 -234.446 323.306 125.469 311.428 -270.862 PRESSAVG: 40357000 -42.2933 -22.2395 38.9655 -22.2395 13.8841 48.251 38.9655 48.251 6.02131 GPRESSAVG: 40357000 -40.1167 -21.4978 39.7699 -23.0468 15.3201 48.4002 41.7434 46.9467 6.24291 TIMING: 40357000 CPU: 15458.6, 0.00938859/step Wall: 15458.6, 0.00938859/step, 25.1484 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40357000 1929.6596 10431.4376 6919.8191 103.2160 -81560.0581 608.8595 0.0000 0.0000 24285.8844 -37281.1819 308.6282 -61567.0663 -37104.5550 310.2149 -223.9655 -223.7776 351404.8951 -7.4626 -6.1846 PRESSURE: 40357500 125.962 -121.12 88.8737 -121.12 1101.31 -225.19 88.8737 -225.19 51.2181 GPRESSURE: 40357500 293.859 -28.0296 192.875 -180.08 805.198 -82.3712 161.903 -254.973 240.943 PRESSAVG: 40357500 -57.7786 15.6507 31.7735 15.6507 34.586 -35.5572 31.7735 -35.5572 7.35865 GPRESSAVG: 40357500 -58.5004 14.6888 34.4244 15.2572 34.4144 -34.5652 32.6243 -35.6698 8.77366 TIMING: 40357500 CPU: 15463.3, 0.0093046/step Wall: 15463.3, 0.0093046/step, 24.9221 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40357500 1855.3065 10427.4023 6953.9032 79.5575 -81543.4940 717.9286 0.0000 0.0000 24361.7889 -37147.6069 309.5928 -61509.3959 -36976.4163 309.5470 426.1639 446.6668 350526.8551 -5.2780 -5.1041 LDB: ============= START OF LOAD BALANCING ============== 15467.6 LDB: ============== END OF LOAD BALANCING =============== 15467.6 LDB: =============== DONE WITH MIGRATION ================ 15467.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15468 LDB: Largest compute 1576 load 0.043013 is 13.1% of average load 0.329015 LDB: Average compute 0.011242 is 3.4% of average load 0.329015 LDB: TIME 15468 LOAD: AVG 0.329015 MAX 0.357719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15468 LOAD: AVG 0.329015 MAX 0.357719 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15468 LOAD: AVG 0.329015 MAX 0.346641 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15468 LDB: =============== DONE WITH MIGRATION ================ 15468 Info: useSync: 1 useProxySync: 0 PRESSURE: 40358000 -8.52873 96.5732 -58.4635 96.5732 -32.6142 -123.291 -58.4635 -123.291 282.286 GPRESSURE: 40358000 59.4914 112.63 101.587 -51.4273 15.5718 -196.978 -113.705 -48.4199 249.76 PRESSAVG: 40358000 -36.834 -15.8895 -29.3051 -15.8895 21.4646 -42.8187 -29.3051 -42.8187 -19.9487 GPRESSAVG: 40358000 -36.3773 -18.666 -30.2621 -14.868 21.511 -42.9096 -31.8512 -42.5743 -20.7081 TIMING: 40358000 CPU: 15467.9, 0.00929835/step Wall: 15467.9, 0.00929835/step, 24.9041 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40358000 1887.4750 10596.2366 6909.7850 86.1647 -81605.0130 582.1174 0.0000 0.0000 24332.4629 -37210.7713 309.2201 -61543.2342 -37049.9092 309.5888 80.3811 108.2744 350173.3030 -11.7727 -11.8581 PRESSURE: 40358500 404.321 -11.7367 262.979 -11.7367 102.835 242.399 262.979 242.399 92.4784 GPRESSURE: 40358500 330.151 62.358 203.239 41.6847 217.256 143.659 116.885 375.509 63.0681 PRESSAVG: 40358500 -36.5717 -28.1846 17.5028 -28.1846 53.4155 -37.8177 17.5028 -37.8177 11.1323 GPRESSAVG: 40358500 -37.5955 -28.2094 17.5393 -30.8025 52.3953 -36.9728 20.2118 -36.6809 10.3864 TIMING: 40358500 CPU: 15472.6, 0.00938735/step Wall: 15472.6, 0.00938735/step, 25.1411 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40358500 1880.5779 10431.0397 6970.9300 96.4784 -81807.9971 686.1814 0.0000 0.0000 24488.1810 -37254.6087 311.1990 -61742.7897 -37075.0684 309.4926 199.8780 203.4918 349703.6273 9.3254 8.3954 PRESSURE: 40359000 -169.707 -303.949 65.1677 -303.949 -139.678 -378.273 65.1677 -378.273 -242.564 GPRESSURE: 40359000 -154.747 -405.399 23.9532 -308.827 -72.0034 -410.356 24.307 -340.563 -324.158 PRESSAVG: 40359000 10.7503 -12.6379 37.305 -12.6379 34.6173 -14.4432 37.305 -14.4432 16.0678 GPRESSAVG: 40359000 10.1455 -11.5545 36.4718 -12.1587 34.321 -14.1549 36.4324 -14.3854 16.0582 TIMING: 40359000 CPU: 15477.3, 0.0094152/step Wall: 15477.3, 0.0094152/step, 25.2144 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40359000 1884.1956 10477.3203 6903.0050 88.3333 -81453.6076 604.5734 0.0000 0.0000 24443.1255 -37053.0546 310.6264 -61496.1801 -36877.2671 310.4964 -183.9831 -183.6363 349950.3306 20.4785 20.1749 LDB: ============= START OF LOAD BALANCING ============== 15482.6 LDB: ============== END OF LOAD BALANCING =============== 15482.6 LDB: =============== DONE WITH MIGRATION ================ 15482.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15482.9 LDB: Largest compute 3020 load 0.041310 is 12.5% of average load 0.329802 LDB: Average compute 0.011255 is 3.4% of average load 0.329802 LDB: TIME 15482.9 LOAD: AVG 0.329802 MAX 0.363786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15483 LOAD: AVG 0.329802 MAX 0.363786 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15483 LOAD: AVG 0.329802 MAX 0.347705 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15483 LDB: =============== DONE WITH MIGRATION ================ 15483 Info: useSync: 1 useProxySync: 0 PRESSURE: 40359500 -356.355 243.104 -201.777 243.104 -240.981 -167.621 -201.777 -167.621 -186.578 GPRESSURE: 40359500 -348.92 272.855 -240.596 303.009 -184.943 -328.698 -2.79868 -154.588 -260.344 PRESSAVG: 40359500 -21.5465 53.8987 -67.8279 53.8987 -2.93425 -81.5102 -67.8279 -81.5102 -32.7995 GPRESSAVG: 40359500 -22.1656 54.9401 -67.3752 55.8542 -2.6729 -81.4895 -67.2006 -81.1262 -33.5452 TIMING: 40359500 CPU: 15482, 0.00936499/step Wall: 15482, 0.00936499/step, 25.0787 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40359500 1860.3878 10513.8861 6911.3505 100.3849 -81394.6593 499.9734 0.0000 0.0000 24519.5210 -36989.1556 311.5973 -61508.6766 -36802.2674 310.4944 -261.3047 -264.7356 350824.3231 -19.0934 -19.4613 WRITING COORDINATES TO DCD FILE AT STEP 40360000 WRITING COORDINATES TO RESTART FILE AT STEP 40360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40360000 -112.112 -165.186 -229.741 -165.186 248.671 -82.8593 -229.741 -82.8593 -137.713 GPRESSURE: 40360000 -103.377 -202.465 -262.814 -504.744 312.53 -150.323 -74.3163 175.069 -179.917 PRESSAVG: 40360000 -46.0645 45.4889 29.3367 45.4889 56.4448 4.9308 29.3367 4.9308 -1.40146 GPRESSAVG: 40360000 -46.3308 46.1399 28.2046 44.7422 56.2392 6.61843 29.8344 7.43999 -1.30501 TIMING: 40360000 CPU: 15486.7, 0.00933124/step Wall: 15486.7, 0.00933124/step, 24.987 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40360000 1909.7878 10446.6885 6887.5609 105.6596 -81659.6031 738.1187 0.0000 0.0000 24443.6383 -37128.1493 310.6329 -61571.7876 -36954.8602 310.6538 -0.3844 9.7454 351045.4620 2.9929 2.8678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40360000 PRESSURE: 40360500 -551.77 -101.459 2.62421 -101.459 -406.433 -306.778 2.62421 -306.778 -568.799 GPRESSURE: 40360500 -521.491 -65.6909 11.1727 36.0815 -564.555 -259.564 93.9265 -247.789 -475.717 PRESSAVG: 40360500 -63.1193 41.2144 -58.5574 41.2144 47.6336 -30.1835 -58.5574 -30.1835 3.51041 GPRESSAVG: 40360500 -63.8655 40.0897 -59.2871 43.6545 46.8462 -29.3647 -57.5994 -32.7104 2.94414 TIMING: 40360500 CPU: 15491.3, 0.00932959/step Wall: 15491.3, 0.00932959/step, 24.9813 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40360500 1966.9370 10466.6660 6884.4345 81.9276 -81552.3880 605.3612 0.0000 0.0000 24492.0784 -37054.9833 311.2485 -61547.0617 -36874.6154 310.2070 -509.0005 -520.5879 351810.8050 -3.9918 -4.6917 LDB: ============= START OF LOAD BALANCING ============== 15497.5 LDB: ============== END OF LOAD BALANCING =============== 15497.5 LDB: =============== DONE WITH MIGRATION ================ 15497.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15497.9 LDB: Largest compute 454 load 0.041411 is 12.6% of average load 0.328570 LDB: Average compute 0.011204 is 3.4% of average load 0.328570 LDB: TIME 15497.9 LOAD: AVG 0.32857 MAX 0.356517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15497.9 LOAD: AVG 0.32857 MAX 0.356517 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15497.9 LOAD: AVG 0.32857 MAX 0.345936 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15497.9 LDB: =============== DONE WITH MIGRATION ================ 15497.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40361000 155.7 1.94881 -129.965 1.94881 -101.048 -189.926 -129.965 -189.926 -125.62 GPRESSURE: 40361000 149.341 3.69016 -43.033 54.6504 -51.4872 -244.068 -74.5017 -76.3126 -36.2946 PRESSAVG: 40361000 -12.9114 32.8873 -0.386963 32.8873 -16.6612 -23.5647 -0.386963 -23.5647 0.542974 GPRESSAVG: 40361000 -12.4015 32.7159 0.267861 33.6056 -15.0262 -23.9257 -0.420957 -23.8663 1.62284 TIMING: 40361000 CPU: 15496, 0.00935393/step Wall: 15496, 0.00935393/step, 25.0452 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40361000 1949.4039 10549.2846 6877.6697 87.3356 -81629.9073 792.4874 0.0000 0.0000 24340.5077 -37033.2185 309.3223 -61373.7261 -36852.2999 311.1319 -23.6558 20.5197 352020.1778 -9.6766 -8.6016 PRESSURE: 40361500 5.66557 -54.0922 -370.692 -54.0922 -348.206 109.679 -370.692 109.679 -304.591 GPRESSURE: 40361500 -6.46857 8.03761 -325.822 66.396 -271.192 217.999 -319.37 81.9998 -314.48 PRESSAVG: 40361500 -49.6614 20.6996 11.8091 20.6996 19.1372 -53.7649 11.8091 -53.7649 22.4542 GPRESSAVG: 40361500 -48.7088 21.7134 13.4239 19.2702 18.6516 -53.3427 11.4886 -54.8073 21.2685 TIMING: 40361500 CPU: 15500.7, 0.00930011/step Wall: 15500.7, 0.00930011/step, 24.8998 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40361500 1884.5669 10395.2986 6954.1662 85.5643 -81539.5330 656.0045 0.0000 0.0000 24449.1365 -37114.7960 310.7028 -61563.9326 -36937.0617 310.8967 -215.7104 -197.3799 349956.2924 -2.6900 -2.9296 PRESSURE: 40362000 -165.25 -158.743 -259.909 -158.743 141.58 -66.6629 -259.909 -66.6629 -194.377 GPRESSURE: 40362000 -78.1518 -92.7165 -235.814 -67.2602 84.0085 63.5427 -328.136 -117.989 -121.606 PRESSAVG: 40362000 -1.82117 15.6392 12.6515 15.6392 -8.54207 17.3974 12.6515 17.3974 5.27827 GPRESSAVG: 40362000 -0.536763 15.4514 13.3497 14.7719 -8.86331 17.0114 9.90127 16.586 6.16505 TIMING: 40362000 CPU: 15505.3, 0.00929232/step Wall: 15505.3, 0.00929232/step, 24.8776 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40362000 1904.4650 10384.6083 6868.4032 97.6620 -81518.3416 584.2058 0.0000 0.0000 24587.6023 -37091.3950 312.4624 -61678.9972 -36909.1539 310.8086 -72.6824 -38.5830 350508.9704 -1.6950 -1.0783 PRESSURE: 40362500 -397.109 -67.104 -475.559 -67.104 -629.048 -68.5804 -475.559 -68.5804 -314.125 GPRESSURE: 40362500 -447.334 42.457 -481.737 77.6424 -753.051 11.6658 -456.178 35.5996 -117.516 PRESSAVG: 40362500 10.1414 48.3337 13.1543 48.3337 -23.9206 -62.5371 13.1543 -62.5371 2.39806 GPRESSAVG: 40362500 9.86841 49.3318 12.7543 46.5964 -24.9572 -62.2263 16.0225 -62.503 1.25873 TIMING: 40362500 CPU: 15509.9, 0.00925913/step Wall: 15509.9, 0.00925913/step, 24.7875 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40362500 1972.3866 10452.7119 6907.7739 98.8005 -81049.6942 339.9350 0.0000 0.0000 24162.6935 -37115.3928 307.0627 -61278.0863 -36947.0190 310.0786 -446.7606 -439.3003 350634.5738 -3.7937 -4.6100 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 ============== 15512.8 LDB: Largest compute 3083 load 0.043959 is 13.3% of average load 0.330218 LDB: Average compute 0.011248 is 3.4% of average load 0.330218 LDB: TIME 15512.8 LOAD: AVG 0.330218 MAX 0.352665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15512.8 LOAD: AVG 0.330218 MAX 0.352665 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15512.8 LOAD: AVG 0.330218 MAX 0.347742 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15512.8 LDB: =============== DONE WITH MIGRATION ================ 15512.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40363000 -263.485 18.0842 44.77 18.0842 334.392 212.174 44.77 212.174 -14.3378 GPRESSURE: 40363000 -192.028 290.908 -128.001 138.727 262.814 141.584 134.486 420.832 104.304 PRESSAVG: 40363000 -7.41822 -4.13389 -15.0885 -4.13389 12.8256 -27.6361 -15.0885 -27.6361 7.5278 GPRESSAVG: 40363000 -8.908 -3.87364 -13.5347 -4.92598 12.5127 -28.6469 -15.9467 -26.6428 8.26533 TIMING: 40363000 CPU: 15514.6, 0.00927242/step Wall: 15514.6, 0.00927242/step, 24.8218 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40363000 1938.5695 10394.8143 6906.0398 86.6859 -81653.9107 712.2585 0.0000 0.0000 24427.0267 -37188.5161 310.4218 -61615.5428 -37013.6326 310.6220 18.8562 58.3633 350106.0873 4.3117 3.9567 PRESSURE: 40363500 451.624 160.225 158.423 160.225 102.813 84.924 158.423 84.924 465.634 GPRESSURE: 40363500 356.135 137.606 106.921 324.854 256.578 75.1854 197.088 109.72 507.994 PRESSAVG: 40363500 20.9547 51.7946 47.8805 51.7946 57.4962 -44.3005 47.8805 -44.3005 5.63565 GPRESSAVG: 40363500 20.8198 52.4254 47.833 52.9371 58.4616 -44.037 46.7573 -44.071 5.13677 TIMING: 40363500 CPU: 15519.2, 0.00926014/step Wall: 15519.2, 0.00926014/step, 24.7876 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40363500 1886.2908 10310.9747 6902.3596 76.7407 -81476.6285 785.7842 0.0000 0.0000 24364.4928 -37149.9856 309.6271 -61514.4784 -36961.6902 309.8236 340.0235 373.5691 350960.0109 28.0288 28.1394 PRESSURE: 40364000 455.45 -3.99043 166.333 -3.99043 232.504 -155.699 166.333 -155.699 -291.048 GPRESSURE: 40364000 515.545 116.518 144.985 73.4903 226.988 -265.351 266.384 -142.92 -329.519 PRESSAVG: 40364000 28.2033 52.077 49.4441 52.077 18.9303 -21.2185 49.4441 -21.2185 28.748 GPRESSAVG: 40364000 26.9175 53.8117 50.7716 50.3279 18.1039 -20.5778 49.3463 -23.2563 28.1263 TIMING: 40364000 CPU: 15523.8, 0.00922988/step Wall: 15523.8, 0.00922988/step, 24.7053 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40364000 1918.2733 10260.7721 6874.6010 93.7300 -81483.6286 687.0838 0.0000 0.0000 24533.2895 -37115.8788 311.7722 -61649.1683 -36931.1998 309.6562 132.3020 137.6710 351853.5694 25.2939 24.3826 LDB: ============= START OF LOAD BALANCING ============== 15527.2 LDB: ============== END OF LOAD BALANCING =============== 15527.2 LDB: =============== DONE WITH MIGRATION ================ 15527.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15527.6 LDB: Largest compute 1184 load 0.042122 is 12.8% of average load 0.328510 LDB: Average compute 0.011226 is 3.4% of average load 0.328510 LDB: TIME 15527.6 LOAD: AVG 0.32851 MAX 0.358244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15527.6 LOAD: AVG 0.32851 MAX 0.358244 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15527.6 LOAD: AVG 0.32851 MAX 0.346277 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15527.6 LDB: =============== DONE WITH MIGRATION ================ 15527.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40364500 334.052 122.239 47.9217 122.239 -134.744 -147.29 47.9217 -147.29 -92.8303 GPRESSURE: 40364500 248.003 86.7234 174.214 -114.19 -17.6086 -351.718 152.402 -181.641 -47.5889 PRESSAVG: 40364500 11.1984 39.7271 8.80196 39.7271 22.5808 -6.29625 8.80196 -6.29625 4.40813 GPRESSAVG: 40364500 10.5293 38.703 8.02039 40.9675 19.7985 -6.62773 10.1446 -4.432 5.90381 TIMING: 40364500 CPU: 15528.5, 0.00928758/step Wall: 15528.5, 0.00928758/step, 24.8585 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40364500 1918.4837 10441.0198 6890.2858 98.3442 -81423.9740 564.3068 0.0000 0.0000 24529.7554 -36981.7784 311.7273 -61511.5338 -36804.1180 310.1237 35.4926 60.9351 350597.3948 12.7291 12.0772 WRITING COORDINATES TO DCD FILE AT STEP 40365000 WRITING COORDINATES TO RESTART FILE AT STEP 40365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40365000 -536.605 -189.121 -319.321 -189.121 -277.894 88.2426 -319.321 88.2426 624.269 GPRESSURE: 40365000 -482.037 -133.275 -307.716 -33.4491 -165.168 19.9143 -153.673 94.8023 547.666 PRESSAVG: 40365000 -30.1478 30.4571 19.2999 30.4571 40.1905 1.77305 19.2999 1.77305 -27.9508 GPRESSAVG: 40365000 -29.95 29.689 19.8688 31.9356 39.9058 2.95248 17.5387 -1.23174 -29.5601 TIMING: 40365000 CPU: 15533.1, 0.00926719/step Wall: 15533.1, 0.0092672/step, 24.8026 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40365000 1883.7377 10356.7618 6848.3427 83.2453 -81404.5627 482.4615 0.0000 0.0000 24637.8419 -37112.1717 313.1009 -61750.0137 -36919.3043 309.3857 -63.4102 -33.1798 349840.1409 -5.9694 -6.5348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40365000 PRESSURE: 40365500 -1076.54 -202.697 -222.945 -202.697 75.2735 -171.316 -222.945 -171.316 35.9599 GPRESSURE: 40365500 -909.532 -235.545 -226.828 -95.941 61.4603 -126.584 -173.211 -115.462 -39.0083 PRESSAVG: 40365500 -45.2596 69.3276 -19.5671 69.3276 0.484556 -45.4389 -19.5671 -45.4389 -12.4847 GPRESSAVG: 40365500 -44.4065 69.3516 -17.9652 68.1993 -1.0808 -46.3747 -20.734 -45.6962 -12.1953 TIMING: 40365500 CPU: 15537.7, 0.0092947/step Wall: 15537.7, 0.0092947/step, 24.8749 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40365500 1892.1702 10582.6394 6929.3315 99.6692 -81492.3340 450.4752 0.0000 0.0000 24438.6635 -37099.3849 310.5697 -61538.0484 -36921.9724 308.8330 -321.7687 -295.6935 351655.2716 -19.0866 -19.2275 LDB: ============= START OF LOAD BALANCING ============== 15542 LDB: ============== END OF LOAD BALANCING =============== 15542 LDB: =============== DONE WITH MIGRATION ================ 15542 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15542.4 LDB: Largest compute 1316 load 0.042680 is 13.0% of average load 0.329296 LDB: Average compute 0.011268 is 3.4% of average load 0.329296 LDB: TIME 15542.4 LOAD: AVG 0.329296 MAX 0.357541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15542.4 LOAD: AVG 0.329296 MAX 0.357541 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15542.4 LOAD: AVG 0.329296 MAX 0.346671 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15542.4 LDB: =============== DONE WITH MIGRATION ================ 15542.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40366000 117.667 135.46 95.2099 135.46 402.899 521.888 95.2099 521.888 -320.023 GPRESSURE: 40366000 50.2828 156.311 48.4609 54.3347 463.722 464.371 117.487 371.179 -283.26 PRESSAVG: 40366000 44.2358 73.3417 24.6713 73.3417 -9.0382 -20.7485 24.6713 -20.7485 -7.2217 GPRESSAVG: 40366000 43.8645 73.5215 24.1511 70.9454 -7.86886 -22.2689 23.1599 -21.0659 -6.67942 TIMING: 40366000 CPU: 15542.4, 0.0092703/step Wall: 15542.4, 0.0092703/step, 24.8083 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40366000 1879.3047 10432.9925 6898.7048 100.4473 -81584.5060 817.6490 0.0000 0.0000 24544.1298 -36911.2778 311.9100 -61455.4076 -36727.0855 309.8700 66.8475 76.9149 351109.4408 9.3253 9.7721 PRESSURE: 40366500 203.69 -689.902 -49.2425 -689.902 -345.827 283.059 -49.2425 283.059 -234.009 GPRESSURE: 40366500 107.062 -628.513 -99.8071 -425.422 -239.217 271.355 -137.956 133.335 -88.5138 PRESSAVG: 40366500 -25.1327 84.0811 27.0994 84.0811 84.1476 -39.1047 27.0994 -39.1047 25.8058 GPRESSAVG: 40366500 -25.8709 85.283 25.2778 86.7078 83.6318 -38.1887 28.945 -38.3017 24.4001 TIMING: 40366500 CPU: 15547, 0.00931442/step Wall: 15547, 0.00931442/step, 24.9251 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40366500 1895.8366 10524.7774 6894.7110 96.5579 -81561.2462 729.8807 0.0000 0.0000 24274.8467 -37144.6360 308.4879 -61419.4827 -36958.5504 310.1018 -125.3820 -73.5562 352673.0306 28.2736 27.3870 PRESSURE: 40367000 -150.095 -69.3333 -79.3288 -69.3333 243.291 178.475 -79.3288 178.475 -502.823 GPRESSURE: 40367000 -139.271 -25.5118 67.043 -37.5146 272.824 74.2351 -114.658 193.876 -457.597 PRESSAVG: 40367000 -3.7406 70.8061 40.3044 70.8061 42.2656 -7.73349 40.3044 -7.73349 -19.9806 GPRESSAVG: 40367000 -0.263041 70.6543 40.9261 69.9689 39.4512 -7.14496 38.4749 -7.89043 -21.2232 TIMING: 40367000 CPU: 15551.7, 0.0092727/step Wall: 15551.7, 0.0092727/step, 24.8122 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40367000 1929.5297 10313.5422 6905.8745 109.1487 -81263.6356 643.1668 0.0000 0.0000 24556.3462 -36806.0273 312.0652 -61362.3736 -36632.3503 309.8045 -136.5423 -108.0145 351698.2749 6.1815 5.9883 LDB: ============= START OF LOAD BALANCING ============== 15556.9 LDB: ============== END OF LOAD BALANCING =============== 15556.9 LDB: =============== DONE WITH MIGRATION ================ 15556.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15557.3 LDB: Largest compute 3083 load 0.041187 is 12.5% of average load 0.328799 LDB: Average compute 0.011224 is 3.4% of average load 0.328799 LDB: TIME 15557.3 LOAD: AVG 0.328799 MAX 0.35607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15557.3 LOAD: AVG 0.328799 MAX 0.35607 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15557.3 LOAD: AVG 0.328799 MAX 0.346622 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15557.3 LDB: =============== DONE WITH MIGRATION ================ 15557.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40367500 -236.23 -124.532 94.4586 -124.532 -43.2222 -364.722 94.4586 -364.722 261.472 GPRESSURE: 40367500 -185.538 -140.047 144.537 -240.209 -63.3137 -334.731 130.855 -358.722 269.792 PRESSAVG: 40367500 16.6123 33.1654 -32.4702 33.1654 -8.25401 -29.4104 -32.4702 -29.4104 -11.8695 GPRESSAVG: 40367500 15.258 33.6742 -33.0044 34.5755 -10.5925 -29.1822 -31.468 -28.6446 -11.9369 TIMING: 40367500 CPU: 15556.3, 0.00931014/step Wall: 15556.3, 0.00931014/step, 24.9111 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40367500 1894.7017 10417.0097 6851.8196 82.4691 -81160.4696 569.9101 0.0000 0.0000 24356.3632 -36988.1963 309.5238 -61344.5595 -36816.0881 311.2003 -5.9933 6.9802 352251.0519 -1.1704 -2.4238 PRESSURE: 40368000 129.423 -35.6996 5.77249 -35.6996 -147.371 -142.055 5.77249 -142.055 298.198 GPRESSURE: 40368000 -47.3149 103.317 18.2095 -170.94 54.1761 -142.504 63.306 -171.442 299.567 PRESSAVG: 40368000 -16.5767 30.0676 12.7308 30.0676 25.013 -58.1538 12.7308 -58.1538 -6.25452 GPRESSAVG: 40368000 -16.4719 31.915 12.4776 31.3598 26.4631 -61.3371 12.7284 -58.4032 -5.33688 TIMING: 40368000 CPU: 15560.9, 0.00922582/step Wall: 15560.9, 0.00922582/step, 24.6842 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40368000 1924.8522 10472.0557 6902.8391 89.6478 -81298.4351 636.6740 0.0000 0.0000 24311.4742 -36960.8920 308.9534 -61272.3661 -36788.8802 310.3049 93.4165 102.1427 349967.5926 0.7273 1.5514 PRESSURE: 40368500 176.258 20.4983 -3.12587 20.4983 92.5501 309.293 -3.12587 309.293 -157.682 GPRESSURE: 40368500 158.048 -114.8 -100.919 -88.5526 124.739 304.476 -225.549 354.479 -61.1759 PRESSAVG: 40368500 -57.6784 71.8582 16.8706 71.8582 18.0307 -51.9376 16.8706 -51.9376 6.03623 GPRESSAVG: 40368500 -57.0034 68.6274 17.4126 72.5322 16.4116 -49.7051 17.1403 -53.0239 5.33716 TIMING: 40368500 CPU: 15565.6, 0.00927897/step Wall: 15565.6, 0.00927897/step, 24.8251 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40368500 1864.4445 10423.1224 6897.7155 109.1370 -81547.6849 715.1903 0.0000 0.0000 24456.6335 -37081.4418 310.7981 -61538.0753 -36909.0875 310.6394 37.0420 73.8705 351286.6255 -11.2038 -11.7515 LDB: ============= START OF LOAD BALANCING ============== 15571.7 LDB: ============== END OF LOAD BALANCING =============== 15571.7 LDB: =============== DONE WITH MIGRATION ================ 15571.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15572.1 LDB: Largest compute 3084 load 0.042673 is 12.9% of average load 0.330596 LDB: Average compute 0.011231 is 3.4% of average load 0.330596 LDB: TIME 15572.1 LOAD: AVG 0.330596 MAX 0.354337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15572.1 LOAD: AVG 0.330596 MAX 0.354337 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15572.1 LOAD: AVG 0.330596 MAX 0.348192 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15572.1 LDB: =============== DONE WITH MIGRATION ================ 15572.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40369000 -461.374 -71.8987 187.696 -71.8987 211.846 -53.4794 187.696 -53.4794 -305.261 GPRESSURE: 40369000 -437.398 -56.2164 211.81 -8.01454 257.074 18.2827 146.088 -162.706 -263.723 PRESSAVG: 40369000 9.28866 38.2164 -28.864 38.2164 -14.2416 -26.1312 -28.864 -26.1312 -18.4762 GPRESSAVG: 40369000 8.40697 38.9823 -29.279 38.5805 -14.8898 -25.3621 -27.4612 -23.2471 -17.8701 TIMING: 40369000 CPU: 15570.2, 0.00926627/step Wall: 15570.2, 0.00926627/step, 24.7899 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40369000 1871.5824 10347.1056 6893.6992 107.8328 -81325.4727 493.7990 0.0000 0.0000 24293.1760 -37318.2777 308.7208 -61611.4537 -37146.5048 309.7199 -184.9297 -148.0154 351450.6137 -7.8097 -8.1176 PRESSURE: 40369500 719.862 436.887 -99.8874 436.887 335.071 36.7496 -99.8874 36.7496 157.703 GPRESSURE: 40369500 765.985 267.512 146.686 364.21 318.165 22.0955 -253.671 162.042 207.95 PRESSAVG: 40369500 1.24986 82.3763 40.3421 82.3763 12.9673 -32.7868 40.3421 -32.7868 14.1397 GPRESSAVG: 40369500 1.74608 82.4906 41.0084 81.9215 15.3021 -33.2786 40.6328 -30.641 14.7061 TIMING: 40369500 CPU: 15574.8, 0.00927393/step Wall: 15574.8, 0.00927392/step, 24.809 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40369500 1886.0202 10310.8951 6922.1332 90.7294 -81607.7218 734.4825 0.0000 0.0000 24397.3067 -37266.1549 310.0441 -61663.4615 -37083.0610 308.8390 404.2121 430.6997 349443.5758 9.4523 10.5848 WRITING COORDINATES TO DCD FILE AT STEP 40370000 WRITING COORDINATES TO RESTART FILE AT STEP 40370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40370000 -397.158 197.608 -79.9117 197.608 213.261 -67.2307 -79.9117 -67.2307 -363.941 GPRESSURE: 40370000 -369.044 266.351 -57.0738 275.282 148.454 -20.3925 -229.314 -44.136 -255.853 PRESSAVG: 40370000 -22.9445 116.352 29.4504 116.352 4.0248 -16.3022 29.4504 -16.3022 15.3498 GPRESSAVG: 40370000 -21.6487 115.63 28.0362 116.202 2.14983 -17.342 27.9171 -14.7977 16.0649 TIMING: 40370000 CPU: 15579.5, 0.00934473/step Wall: 15579.5, 0.00934473/step, 24.9972 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40370000 1919.9228 10317.4500 6888.2414 84.4534 -81390.1791 632.6801 0.0000 0.0000 24180.2060 -37367.2254 307.2852 -61547.4314 -37188.9146 309.7340 -182.6131 -158.8140 349374.2939 -1.1900 -1.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40370000 PRESSURE: 40370500 -310.454 -51.3647 -117.059 -51.3647 592.003 -21.905 -117.059 -21.905 278.196 GPRESSURE: 40370500 -184.901 53.3408 -189.743 -28.5153 480.215 28.4824 -78.5546 -47.5461 282.453 PRESSAVG: 40370500 -50.5155 33.1896 22.7669 33.1896 55.4017 -50.8906 22.7669 -50.8906 -13.5827 GPRESSAVG: 40370500 -50.1913 33.7173 22.4392 33.1023 54.2663 -50.2813 22.2296 -49.4243 -12.9058 TIMING: 40370500 CPU: 15584.1, 0.00927079/step Wall: 15584.1, 0.00927079/step, 24.7981 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40370500 1908.4595 10527.8847 6885.7448 95.5521 -81897.2464 723.0259 0.0000 0.0000 24341.0821 -37415.4974 309.3296 -61756.5795 -37231.0776 308.9916 186.5820 192.5893 349498.2440 -2.8988 -2.9436 LDB: ============= START OF LOAD BALANCING ============== 15586.6 LDB: ============== END OF LOAD BALANCING =============== 15586.6 LDB: =============== DONE WITH MIGRATION ================ 15586.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15587 LDB: Largest compute 1316 load 0.041366 is 12.5% of average load 0.331204 LDB: Average compute 0.011275 is 3.4% of average load 0.331204 LDB: TIME 15587 LOAD: AVG 0.331204 MAX 0.358987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15587 LOAD: AVG 0.331204 MAX 0.358987 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15587 LOAD: AVG 0.331204 MAX 0.348672 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15587 LDB: =============== DONE WITH MIGRATION ================ 15587 Info: useSync: 1 useProxySync: 0 PRESSURE: 40371000 -315.272 113.889 180.89 113.889 31.3538 -190.7 180.89 -190.7 -465.039 GPRESSURE: 40371000 -299.005 258.548 -150.723 28.8869 -63.8092 -148.489 244.748 -141.896 -341.282 PRESSAVG: 40371000 13.6755 22.6185 25.9919 22.6185 6.53499 7.18882 25.9919 7.18882 8.06199 GPRESSAVG: 40371000 13.766 21.8348 24.9646 21.5446 7.23674 5.90246 26.4283 4.9826 8.83523 TIMING: 40371000 CPU: 15588.8, 0.00932497/step Wall: 15588.8, 0.00932497/step, 24.9417 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40371000 1928.9110 10582.9517 6891.3612 93.1347 -81953.1259 691.0400 0.0000 0.0000 24478.9205 -37286.8069 311.0813 -61765.7274 -37107.1790 309.3190 -249.6524 -234.6986 349652.6395 9.4242 9.9460 PRESSURE: 40371500 -471.625 -216.661 -122.246 -216.661 438.224 -250.89 -122.246 -250.89 391.327 GPRESSURE: 40371500 -417.705 -88.8929 -265.567 -313.609 546.662 -266.899 -170.177 -227.989 329.327 PRESSAVG: 40371500 64.3905 52.4342 -45.0671 52.4342 17.2057 15.3684 -45.0671 15.3684 19.0611 GPRESSAVG: 40371500 63.4419 53.3258 -45.3684 50.7497 16.8028 13.8709 -45.2196 15.6211 18.4344 TIMING: 40371500 CPU: 15593.5, 0.00941649/step Wall: 15593.5, 0.00941648/step, 25.1852 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40371500 1960.6434 10362.1254 6857.2235 95.0988 -81459.6869 633.6909 0.0000 0.0000 24259.1994 -37291.7056 308.2891 -61550.9050 -37115.1777 308.9441 119.3085 152.7615 351107.7568 33.5524 32.8930 PRESSURE: 40372000 20.7259 311.138 -290.608 311.138 198.46 317.174 -290.608 317.174 342.605 GPRESSURE: 40372000 60.9263 201.412 -298.605 76.0077 276.714 398.977 -190.362 277.679 238.581 PRESSAVG: 40372000 -24.9455 -7.51245 4.09106 -7.51245 33.4309 -19.4717 4.09106 -19.4717 -26.0716 GPRESSAVG: 40372000 -25.6346 -7.61278 5.9597 -5.43949 34.3383 -19.5884 3.74502 -19.1555 -25.3811 TIMING: 40372000 CPU: 15598.2, 0.00931929/step Wall: 15598.2, 0.00931929/step, 24.9239 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40372000 1862.3021 10409.3313 6882.2532 87.3455 -81422.2420 685.3794 0.0000 0.0000 24417.0727 -37078.5578 310.2953 -61495.6305 -36894.3527 309.4672 187.2637 192.0740 350638.4160 -5.8620 -5.5591 LDB: ============= START OF LOAD BALANCING ============== 15601.6 LDB: ============== END OF LOAD BALANCING =============== 15601.6 LDB: =============== DONE WITH MIGRATION ================ 15601.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15602 LDB: Largest compute 1118 load 0.045636 is 13.8% of average load 0.331036 LDB: Average compute 0.011250 is 3.4% of average load 0.331036 LDB: TIME 15602 LOAD: AVG 0.331036 MAX 0.355352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15602 LOAD: AVG 0.331036 MAX 0.355352 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15602 LOAD: AVG 0.331036 MAX 0.348629 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15602 LDB: =============== DONE WITH MIGRATION ================ 15602 Info: useSync: 1 useProxySync: 0 PRESSURE: 40372500 49.772 120.264 -468.489 120.264 356.398 172.412 -468.489 172.412 -426.493 GPRESSURE: 40372500 113.262 139.688 -483.433 113.873 363.082 114 -461.849 113.138 -386.651 PRESSAVG: 40372500 12.1158 2.1374 10.4616 2.1374 40.2589 -0.208044 10.4616 -0.208044 6.41623 GPRESSAVG: 40372500 12.7577 1.96906 10.7424 3.53468 39.2329 0.114886 12.3516 -0.325954 6.82797 TIMING: 40372500 CPU: 15602.9, 0.00941452/step Wall: 15602.9, 0.00941452/step, 25.1773 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40372500 1928.9297 10331.0029 6865.0923 84.4308 -82064.0734 1002.1702 0.0000 0.0000 24470.6546 -37381.7929 310.9763 -61852.4475 -37200.4408 310.0227 -6.7742 29.8978 349597.5695 19.5970 19.6062 PRESSURE: 40373000 -355.815 102.231 471.88 102.231 -479.79 -3.04149 471.88 -3.04149 -506.94 GPRESSURE: 40373000 -343.511 193.046 397.315 73.7374 -421.976 -92.3981 460.24 -157.212 -503.697 PRESSAVG: 40373000 -47.4272 6.97748 -27.0652 6.97748 58.6911 -69.45 -27.0652 -69.45 18.1831 GPRESSAVG: 40373000 -48.2154 7.36875 -25.2364 7.26511 57.6417 -68.2079 -27.349 -68.884 19.9245 TIMING: 40373000 CPU: 15607.6, 0.00933324/step Wall: 15607.6, 0.00933324/step, 24.9586 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40373000 1905.5517 10439.4487 6841.0838 88.8002 -81335.7702 509.1963 0.0000 0.0000 24372.7866 -37178.9031 309.7325 -61551.6896 -37004.0016 309.5711 -447.5150 -423.0614 351223.1949 9.8157 9.7836 PRESSURE: 40373500 37.2629 189.939 300.53 189.939 66.5349 -71.5627 300.53 -71.5627 167.806 GPRESSURE: 40373500 154.785 31.3243 307.921 291.322 46.3264 -138.585 273.843 -23.1361 123.786 PRESSAVG: 40373500 19.9924 50.0693 -12.0023 50.0693 -42.749 -31.892 -12.0023 -31.892 -10.8735 GPRESSAVG: 40373500 18.6649 48.8712 -12.9518 51.7038 -43.1561 -28.9006 -10.0131 -31.6811 -10.2851 TIMING: 40373500 CPU: 15612.2, 0.00931293/step Wall: 15612.2, 0.00931293/step, 24.903 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40373500 1868.2053 10478.6318 6881.0385 86.0808 -81531.3745 708.7254 0.0000 0.0000 24542.2927 -36966.4000 311.8866 -61508.6926 -36787.9360 309.8450 90.5345 108.2993 351821.8305 -11.2100 -11.5921 LDB: ============= START OF LOAD BALANCING ============== 15616.5 LDB: ============== END OF LOAD BALANCING =============== 15616.5 LDB: =============== DONE WITH MIGRATION ================ 15616.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15616.9 LDB: Largest compute 454 load 0.044016 is 13.4% of average load 0.329608 LDB: Average compute 0.011239 is 3.4% of average load 0.329608 LDB: TIME 15616.9 LOAD: AVG 0.329608 MAX 0.358447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15616.9 LOAD: AVG 0.329608 MAX 0.358447 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15616.9 LOAD: AVG 0.329608 MAX 0.347167 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15616.9 LDB: =============== DONE WITH MIGRATION ================ 15616.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40374000 -733.375 121.35 -305.519 121.35 -261.24 94.3568 -305.519 94.3568 153.94 GPRESSURE: 40374000 -740.098 86.2994 -345.988 44.3321 -223.01 96.1393 -241.502 -2.18505 140.867 PRESSAVG: 40374000 -30.45 28.1138 -3.19802 28.1138 10.2158 0.914143 -3.19802 0.914143 11.3667 GPRESSAVG: 40374000 -31.0948 26.9388 -3.11332 26.6008 9.27822 0.39893 -2.77231 -2.18014 10.6111 TIMING: 40374000 CPU: 15616.9, 0.00935617/step Wall: 15616.9, 0.00935617/step, 25.0174 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40374000 1955.9492 10539.3570 6848.5480 92.4752 -81394.7257 539.7682 0.0000 0.0000 24369.1293 -37049.4988 309.6861 -61418.6281 -36874.9526 310.0547 -280.2247 -274.0807 351399.7603 -2.9558 -3.7352 PRESSURE: 40374500 -315.617 -287.715 -411.483 -287.715 -683.156 227.508 -411.483 227.508 118.172 GPRESSURE: 40374500 -239.308 -381.016 -335.014 -440.098 -505.474 206.229 -424.324 216.759 -98.2477 PRESSAVG: 40374500 -50.3854 42.8909 1.18294 42.8909 24.8877 -32.89 1.18294 -32.89 -10.7329 GPRESSAVG: 40374500 -49.7938 42.777 1.67092 41.0127 24.1053 -36.2476 0.0282545 -32.8271 -10.3977 TIMING: 40374500 CPU: 15621.5, 0.00926975/step Wall: 15621.5, 0.00926975/step, 24.785 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40374500 1891.6416 10491.2139 6881.2911 82.9092 -81455.3045 686.9833 0.0000 0.0000 24442.0943 -36979.1713 310.6133 -61421.2655 -36808.2965 311.1654 -293.5338 -281.0100 351660.4289 -12.0769 -12.0288 WRITING COORDINATES TO DCD FILE AT STEP 40375000 WRITING COORDINATES TO RESTART FILE AT STEP 40375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40375000 152.225 49.3116 323.866 49.3116 535.079 -233.4 323.866 -233.4 659.881 GPRESSURE: 40375000 167.379 -51.8068 180.838 116.114 556.65 -80.7625 489.109 -295.411 654.533 PRESSAVG: 40375000 -116.181 1.59972 -20.8253 1.59972 119.606 -22.5364 -20.8253 -22.5364 13.843 GPRESSAVG: 40375000 -117.859 1.8112 -21.3982 1.83448 117.755 -22.7531 -20.1672 -22.3728 15.3233 TIMING: 40375000 CPU: 15626.2, 0.00930166/step Wall: 15626.2, 0.00930166/step, 24.869 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40375000 1852.4112 10457.9966 6879.8753 85.7180 -81162.1213 595.2020 0.0000 0.0000 24384.8186 -36906.0995 309.8854 -61290.9182 -36741.7050 310.6749 449.0618 459.5208 351869.6314 5.7559 5.0731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40375000 LDB: ============= START OF LOAD BALANCING ============== 15631.4 LDB: ============== END OF LOAD BALANCING =============== 15631.4 LDB: =============== DONE WITH MIGRATION ================ 15631.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15631.8 LDB: Largest compute 1118 load 0.041425 is 12.6% of average load 0.329343 LDB: Average compute 0.011225 is 3.4% of average load 0.329343 LDB: TIME 15631.8 LOAD: AVG 0.329343 MAX 0.355572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15631.8 LOAD: AVG 0.329343 MAX 0.355572 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15631.8 LOAD: AVG 0.329343 MAX 0.347248 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15631.8 LDB: =============== DONE WITH MIGRATION ================ 15631.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40375500 -788.346 -155.837 -219.667 -155.837 -490.557 -226.989 -219.667 -226.989 -554.493 GPRESSURE: 40375500 -664.748 8.61321 -282.48 -75.2085 -574.73 -156.984 -343.306 -35.8148 -492.727 PRESSAVG: 40375500 3.32079 -8.7164 -91.0459 -8.7164 51.1278 18.3287 -91.0459 18.3287 1.9277 GPRESSAVG: 40375500 6.46722 -8.50805 -92.6049 -10.5262 51.1756 19.2584 -90.8332 17.6578 2.8609 TIMING: 40375500 CPU: 15630.9, 0.00935457/step Wall: 15630.9, 0.00935457/step, 25.0092 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40375500 1872.9844 10454.1002 6875.1457 84.1528 -81268.1481 501.1162 0.0000 0.0000 24403.3662 -37077.2826 310.1212 -61480.6488 -36892.2767 310.6637 -611.1322 -577.4018 352016.4719 18.7921 20.1679 PRESSURE: 40376000 82.9942 147.807 -118.448 147.807 -317.23 -168.021 -118.448 -168.021 187.57 GPRESSURE: 40376000 68.9427 116.521 -129.591 116.204 -286.994 -126.425 25.9833 -169.754 228.587 PRESSAVG: 40376000 -24.6479 30.1017 -121.41 30.1017 0.281165 -29.9226 -121.41 -29.9226 12.0431 GPRESSAVG: 40376000 -22.7235 27.3431 -120.143 32.2242 -0.89385 -31.2384 -121.752 -29.4412 12.4687 TIMING: 40376000 CPU: 15635.5, 0.00930847/step Wall: 15635.5, 0.00930847/step, 24.8846 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40376000 1955.8102 10566.3043 6882.9547 81.9651 -81748.5220 771.7280 0.0000 0.0000 24357.4705 -37132.2892 309.5379 -61489.7597 -36954.9169 310.5585 -15.5553 3.5119 349758.2775 -4.1079 -3.7162 PRESSURE: 40376500 89.9263 130.8 164.418 130.8 151.98 -82.6462 164.418 -82.6462 359.999 GPRESSURE: 40376500 38.0772 187.982 19.0657 146.858 190.17 -137.281 80.1678 -149.675 470.998 PRESSAVG: 40376500 -15.9725 7.57202 -23.661 7.57202 12.8199 51.8379 -23.661 51.8379 3.64424 GPRESSAVG: 40376500 -17.1039 5.89105 -24.1238 6.45667 13.7271 52.115 -21.4143 53.5799 5.09779 TIMING: 40376500 CPU: 15640.2, 0.00929832/step Wall: 15640.2, 0.00929832/step, 24.8562 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40376500 1889.8859 10493.5098 6855.3942 81.6023 -81377.2403 682.6783 0.0000 0.0000 24303.2653 -37070.9045 308.8491 -61374.1698 -36906.4593 309.8709 200.6351 233.0815 350725.8308 0.1639 0.5736 LDB: ============= START OF LOAD BALANCING ============== 15646.3 LDB: ============== END OF LOAD BALANCING =============== 15646.3 LDB: =============== DONE WITH MIGRATION ================ 15646.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15646.7 LDB: Largest compute 454 load 0.043900 is 13.4% of average load 0.328598 LDB: Average compute 0.011235 is 3.4% of average load 0.328598 LDB: TIME 15646.7 LOAD: AVG 0.328598 MAX 0.351579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15646.7 LOAD: AVG 0.328598 MAX 0.351579 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15646.7 LOAD: AVG 0.328598 MAX 0.346245 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15646.7 LDB: =============== DONE WITH MIGRATION ================ 15646.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40377000 -68.9409 -199.922 50.4664 -199.922 -599.828 262.441 50.4664 262.441 -143.316 GPRESSURE: 40377000 -202.778 -193.262 193.645 -203.75 -503.724 201.315 90.6167 208.452 -51.6007 PRESSAVG: 40377000 -22.5001 -20.2019 18.254 -20.2019 48.008 -42.0847 18.254 -42.0847 -7.10602 GPRESSAVG: 40377000 -21.7371 -18.9994 18.7368 -20.5851 47.054 -41.9367 17.367 -42.84 -7.88034 TIMING: 40377000 CPU: 15644.8, 0.00931992/step Wall: 15644.8, 0.00931992/step, 24.9127 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40377000 1889.4387 10345.1106 6854.7932 99.3260 -81231.7381 495.6946 0.0000 0.0000 24366.5260 -37180.8489 309.6530 -61547.3749 -36994.6641 309.7386 -270.6951 -252.7010 351681.6488 6.1340 5.8122 PRESSURE: 40377500 207.821 -74.4596 360.076 -74.4596 107.361 -63.2747 360.076 -63.2747 -644.034 GPRESSURE: 40377500 176.816 -219.763 297.557 84.3822 184.464 -141.354 333.312 59.5204 -607.627 PRESSAVG: 40377500 -36.5357 8.01529 15.6498 8.01529 36.488 -29.5345 15.6498 -29.5345 -32.0217 GPRESSAVG: 40377500 -35.762 6.8101 16.0584 9.51557 37.3902 -28.9239 16.0488 -29.6917 -31.5698 TIMING: 40377500 CPU: 15649.5, 0.00930628/step Wall: 15649.5, 0.00930628/step, 24.8749 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40377500 1889.1812 10467.1113 6840.6308 90.9465 -81419.8146 621.8436 0.0000 0.0000 24554.4762 -36955.6250 312.0415 -61510.1012 -36775.5981 310.4850 -109.6175 -82.1158 350642.9933 -10.6898 -9.9805 PRESSURE: 40378000 348.287 131.581 24.6534 131.581 374.026 270.351 24.6534 270.351 -245.2 GPRESSURE: 40378000 315.388 143.923 6.5165 229.705 374.4 356.473 167.383 230.811 -161.067 PRESSAVG: 40378000 -56.693 74.6294 30.6338 74.6294 51.6357 44.6824 30.6338 44.6824 1.38921 GPRESSAVG: 40378000 -56.3375 74.2992 30.4719 75.2044 51.1042 43.8805 29.5999 43.8995 2.49649 TIMING: 40378000 CPU: 15654.1, 0.00931708/step Wall: 15654.1, 0.00931708/step, 24.9025 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40378000 1875.8206 10362.3565 6910.5478 89.2460 -81264.5145 568.5568 0.0000 0.0000 24434.7054 -37023.2814 310.5194 -61457.9868 -36842.3476 310.9871 159.0374 176.2406 350794.3312 -1.2227 -0.9123 PRESSURE: 40378500 -34.3391 126.451 65.1605 126.451 185.005 327.792 65.1605 327.792 -117.404 GPRESSURE: 40378500 -15.5939 262.944 37.1962 188.895 284.068 255.374 152.172 427.129 -184.24 PRESSAVG: 40378500 -12.4222 -17.7882 22.4049 -17.7882 -3.10654 -23.556 22.4049 -23.556 34.2065 GPRESSAVG: 40378500 -13.8381 -18.1013 22.992 -17.2977 -1.79379 -24.6996 21.8869 -20.9441 34.9269 TIMING: 40378500 CPU: 15658.8, 0.00934866/step Wall: 15658.8, 0.00934866/step, 24.9856 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40378500 1912.6678 10634.2677 6943.4479 82.9743 -81639.3740 843.8730 0.0000 0.0000 24249.9802 -36972.1630 308.1719 -61222.1432 -36799.3429 310.4801 11.0875 28.0781 350611.9272 6.2259 6.4317 LDB: ============= START OF LOAD BALANCING ============== 15661.3 LDB: ============== END OF LOAD BALANCING =============== 15661.3 LDB: =============== DONE WITH MIGRATION ================ 15661.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15661.6 LDB: Largest compute 1084 load 0.042116 is 12.8% of average load 0.327932 LDB: Average compute 0.011209 is 3.4% of average load 0.327932 LDB: TIME 15661.6 LOAD: AVG 0.327932 MAX 0.360824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15661.6 LOAD: AVG 0.327932 MAX 0.360824 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15661.6 LOAD: AVG 0.327932 MAX 0.345321 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15661.6 LDB: =============== DONE WITH MIGRATION ================ 15661.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40379000 259.618 -7.77703 38.2017 -7.77703 51.3538 -409.775 38.2017 -409.775 74.891 GPRESSURE: 40379000 169.36 5.49692 154.512 138.989 -51.5289 -325.104 2.9389 -169.058 284.961 PRESSAVG: 40379000 -30.3359 78.4512 84.5386 78.4512 37.9582 -20.4992 84.5386 -20.4992 14.1711 GPRESSAVG: 40379000 -29.9618 79.7327 83.1151 78.2763 37.2261 -18.0628 84.253 -19.9473 15.6046 TIMING: 40379000 CPU: 15663.5, 0.00933063/step Wall: 15663.5, 0.00933063/step, 24.9361 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40379000 1909.5085 10408.5612 6808.4380 82.0774 -81262.5054 619.6395 0.0000 0.0000 24297.8057 -37136.4750 308.7797 -61434.2808 -36959.8112 310.9660 128.6210 134.2641 350521.0585 7.2644 7.6230 PRESSURE: 40379500 -278.895 -184.608 55.7084 -184.608 -243.734 228.04 55.7084 228.04 364.555 GPRESSURE: 40379500 -231.262 -225.594 141.412 -218.685 -313.732 252.41 59.9516 218.762 434.341 PRESSAVG: 40379500 -19.0185 32.4346 15.913 32.4346 1.1434 -5.13397 15.913 -5.13397 2.02481 GPRESSAVG: 40379500 -19.8371 30.7436 16.0014 31.2505 1.15874 -4.67602 15.9324 -4.64586 0.749766 TIMING: 40379500 CPU: 15668.1, 0.00933675/step Wall: 15668.1, 0.00933675/step, 24.9512 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40379500 1956.3270 10499.2257 6857.7222 87.1133 -81250.5509 516.6276 0.0000 0.0000 24349.1104 -36984.4248 309.4317 -61333.5353 -36806.0726 309.7483 -52.6912 -36.8843 349938.1155 -5.2834 -5.9762 WRITING COORDINATES TO DCD FILE AT STEP 40380000 WRITING COORDINATES TO RESTART FILE AT STEP 40380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40380000 594.163 -57.7134 277.278 -57.7134 786.368 -199.997 277.278 -199.997 625.332 GPRESSURE: 40380000 623.535 15.9599 352.988 -182.078 860.839 -169.342 271.031 2.69787 548.275 PRESSAVG: 40380000 45.9661 75.1756 6.51338 75.1756 23.8608 15.0604 6.51338 15.0604 9.16906 GPRESSAVG: 40380000 46.2552 77.1 6.02903 74.9891 24.3472 13.5395 4.50723 15.7858 9.09525 TIMING: 40380000 CPU: 15672.8, 0.00933411/step Wall: 15672.8, 0.00933411/step, 24.9428 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40380000 1872.8583 10432.0128 6905.4966 103.3856 -81581.3383 676.7779 0.0000 0.0000 24484.4767 -37106.3304 311.1519 -61590.8071 -36934.9804 309.9492 668.6209 677.5497 349701.9138 26.3320 26.5659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40380000 LDB: ============= START OF LOAD BALANCING ============== 15676.2 LDB: ============== END OF LOAD BALANCING =============== 15676.2 LDB: =============== DONE WITH MIGRATION ================ 15676.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15676.6 LDB: Largest compute 1118 load 0.043560 is 13.2% of average load 0.329439 LDB: Average compute 0.011262 is 3.4% of average load 0.329439 LDB: TIME 15676.6 LOAD: AVG 0.329439 MAX 0.356005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15676.6 LOAD: AVG 0.329439 MAX 0.356005 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15676.6 LOAD: AVG 0.329439 MAX 0.346286 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15676.6 LDB: =============== DONE WITH MIGRATION ================ 15676.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40380500 46.2246 -217.315 -212.918 -217.315 -188.934 110.671 -212.918 110.671 426.04 GPRESSURE: 40380500 -8.29571 -325.861 -91.3192 -129.488 -40.177 87.6052 -408.231 -238.81 348.428 PRESSAVG: 40380500 21.8261 20.5969 -38.7733 20.5969 -17.5312 -41.7767 -38.7733 -41.7767 16.2324 GPRESSAVG: 40380500 21.051 18.7245 -39.783 21.38 -17.9315 -41.6291 -40.0763 -41.9783 17.612 TIMING: 40380500 CPU: 15677.5, 0.00933671/step Wall: 15677.5, 0.00933671/step, 24.9485 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40380500 1892.7017 10364.6382 6906.2080 95.7373 -81613.8922 764.4651 0.0000 0.0000 24322.9140 -37267.2278 309.0988 -61590.1418 -37093.2631 309.7278 94.4439 99.9851 351125.3717 6.8424 6.9105 PRESSURE: 40381000 271.835 164.678 18.2381 164.678 425.295 0.762577 18.2381 0.762577 647.381 GPRESSURE: 40381000 340.469 30.3677 148.589 2.87925 449.693 -60.4509 136.844 -70.2056 639.766 PRESSAVG: 40381000 -25.6732 13.4838 45.6577 13.4838 -44.5828 -55.938 45.6577 -55.938 -12.142 GPRESSAVG: 40381000 -27.9844 10.827 46.5787 13.5116 -42.9534 -56.3922 46.7398 -55.5521 -10.5579 TIMING: 40381000 CPU: 15682.2, 0.00937086/step Wall: 15682.2, 0.00937086/step, 25.0384 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40381000 1875.8329 10514.7662 6895.8789 86.4015 -81605.6099 807.3273 0.0000 0.0000 24232.2127 -37193.1905 307.9461 -61425.4032 -37019.4066 309.2355 448.1701 476.6429 350359.8346 -27.4660 -27.1652 PRESSURE: 40381500 -830.407 -46.1863 161.113 -46.1863 56.386 80.4527 161.113 80.4527 395.1 GPRESSURE: 40381500 -744.934 86.3243 265.87 10.906 120.232 68.1618 85.7248 181.229 286.7 PRESSAVG: 40381500 -15.4547 59.7529 8.95324 59.7529 0.135361 -63.1327 8.95324 -63.1327 -9.38608 GPRESSAVG: 40381500 -15.3209 62.1848 8.73001 59.8335 -0.76377 -64.209 9.5365 -62.2606 -7.85022 TIMING: 40381500 CPU: 15686.8, 0.00933735/step Wall: 15686.8, 0.00933735/step, 24.9476 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40381500 1916.4520 10605.1996 6880.3683 83.6824 -81476.7945 583.6831 0.0000 0.0000 24432.6338 -36974.7753 310.4931 -61407.4091 -36803.3950 309.8324 -126.3069 -112.6673 349567.7140 -8.2351 -7.9783 LDB: ============= START OF LOAD BALANCING ============== 15691.1 LDB: ============== END OF LOAD BALANCING =============== 15691.1 LDB: =============== DONE WITH MIGRATION ================ 15691.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15691.5 LDB: Largest compute 1184 load 0.042770 is 13.0% of average load 0.329510 LDB: Average compute 0.011262 is 3.4% of average load 0.329510 LDB: TIME 15691.5 LOAD: AVG 0.32951 MAX 0.35635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15691.5 LOAD: AVG 0.32951 MAX 0.35635 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15691.5 LOAD: AVG 0.32951 MAX 0.34741 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15691.5 LDB: =============== DONE WITH MIGRATION ================ 15691.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40382000 74.3276 0.0745309 97.0217 0.0745308 -101.525 -314.157 97.0217 -314.157 122.311 GPRESSURE: 40382000 -8.56328 -154.521 57.7991 -80.0568 -16.5021 -304.568 110.026 -84.4403 222.039 PRESSAVG: 40382000 -36.0764 31.25 -39.9334 31.25 68.506 -9.77049 -39.9334 -9.77049 7.31344 GPRESSAVG: 40382000 -35.9577 29.609 -41.0587 31.483 69.9368 -9.60427 -40.1105 -11.5274 8.29321 TIMING: 40382000 CPU: 15691.5, 0.00930433/step Wall: 15691.5, 0.00930433/step, 24.8581 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40382000 1901.2006 10442.8204 6884.4205 76.9446 -81428.8973 700.5324 0.0000 0.0000 24648.2199 -36774.7588 313.2328 -61422.9788 -36594.7263 311.7024 31.7043 65.6580 350827.5592 13.2477 14.0908 PRESSURE: 40382500 -164.355 52.2192 104.44 52.2192 39.0437 28.0431 104.44 28.0431 -77.1922 GPRESSURE: 40382500 -153.7 92.7708 172.247 4.26966 156.557 10.9988 -169.548 53.5138 -131.333 PRESSAVG: 40382500 -1.79798 41.9182 -5.26318 41.9182 79.1893 -28.6488 -5.26318 -28.6488 -7.30931 GPRESSAVG: 40382500 -1.75335 44.0017 -5.00282 42.5329 79.409 -27.3039 -5.8203 -30.0115 -7.55085 TIMING: 40382500 CPU: 15696.1, 0.00928709/step Wall: 15696.1, 0.00928709/step, 24.8107 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40382500 1946.9636 10410.8988 6920.2117 81.6570 -81343.2316 504.0004 0.0000 0.0000 24418.4995 -37061.0005 310.3135 -61479.5000 -36889.0364 311.5700 -67.5010 -42.8253 350089.8290 23.3607 23.3683 PRESSURE: 40383000 205.928 -53.4431 348.296 -53.4431 390.589 218.972 348.296 218.972 317.537 GPRESSURE: 40383000 196.586 277.05 265.6 -30.5896 447.539 221.845 497.585 -10.9091 369.606 PRESSAVG: 40383000 0.440271 -5.37166 11.9658 -5.37166 10.137 -55.1446 11.9658 -55.1446 -2.26788 GPRESSAVG: 40383000 0.98052 -4.9063 12.6776 -6.0466 13.8646 -54.8194 12.6954 -53.7208 -0.816945 TIMING: 40383000 CPU: 15700.8, 0.00930666/step Wall: 15700.8, 0.00930666/step, 24.8617 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40383000 1874.2121 10399.9853 6847.4900 90.5724 -81663.2956 726.0150 0.0000 0.0000 24459.0506 -37265.9702 310.8288 -61725.0208 -37090.4423 310.6128 304.6847 337.9105 350052.2140 2.7698 4.6761 LDB: ============= START OF LOAD BALANCING ============== 15706 LDB: ============== END OF LOAD BALANCING =============== 15706 LDB: =============== DONE WITH MIGRATION ================ 15706 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15706.4 LDB: Largest compute 282 load 0.041099 is 12.5% of average load 0.329180 LDB: Average compute 0.011240 is 3.4% of average load 0.329180 LDB: TIME 15706.4 LOAD: AVG 0.32918 MAX 0.360858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15706.4 LOAD: AVG 0.32918 MAX 0.360858 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15706.4 LOAD: AVG 0.32918 MAX 0.346434 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15706.4 LDB: =============== DONE WITH MIGRATION ================ 15706.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40383500 -422.618 128.134 -42.9513 128.134 -596.236 276.608 -42.9513 276.608 -504.462 GPRESSURE: 40383500 -383.493 119.932 133.074 87.0376 -538.174 397.965 74.073 138.598 -578.202 PRESSAVG: 40383500 36.3213 44.4762 40.5589 44.4762 -10.5636 -1.79581 40.5589 -1.79581 12.9947 GPRESSAVG: 40383500 38.5403 45.754 41.7725 43.0451 -12.4636 -0.930184 41.0892 -3.56147 11.4572 TIMING: 40383500 CPU: 15705.4, 0.00931206/step Wall: 15705.4, 0.00931206/step, 24.8749 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40383500 1911.8284 10489.1360 6893.4059 94.2433 -81325.0305 427.6531 0.0000 0.0000 24409.7765 -37098.9873 310.2026 -61508.7638 -36908.8589 310.6060 -507.7722 -499.9564 351112.2952 12.9175 12.5113 PRESSURE: 40384000 620.328 367.126 -178.17 367.126 635.849 -134.503 -178.17 -134.503 763.126 GPRESSURE: 40384000 572.228 355.564 38.976 235.109 745.098 -77.087 -171.627 -120.984 757.174 PRESSAVG: 40384000 46.0879 19.1862 78.4526 19.1862 -25.7407 -49.1087 78.4526 -49.1087 17.88 GPRESSAVG: 40384000 46.9012 16.4971 79.0653 19.5697 -25.8668 -50.1619 77.0202 -49.5544 16.5981 TIMING: 40384000 CPU: 15710.1, 0.00927465/step Wall: 15710.1, 0.00927465/step, 24.7736 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40384000 1879.8991 10383.1683 6951.5932 79.8295 -81698.8039 725.0984 0.0000 0.0000 24571.2380 -37107.9775 312.2545 -61679.2156 -36943.1554 310.3751 673.1008 691.5001 349186.8496 12.7424 12.5442 PRESSURE: 40384500 101.1 -33.6731 -143.47 -33.6731 235.155 206.201 -143.47 206.201 52.9075 GPRESSURE: 40384500 45.6783 149.785 -72.1237 -183.897 297.954 148.654 -163.929 63.4185 68.8988 PRESSAVG: 40384500 39.1041 0.74811 -20.9003 0.74811 5.55815 -17.8937 -20.9003 -17.8937 41.1269 GPRESSAVG: 40384500 39.4465 -0.672389 -21.4515 -1.08224 5.98134 -18.3058 -22.9902 -18.9722 40.7966 TIMING: 40384500 CPU: 15714.7, 0.00932143/step Wall: 15714.7, 0.00932143/step, 24.8973 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40384500 1872.5033 10391.1634 6925.4425 90.1320 -81599.5217 662.9457 0.0000 0.0000 24270.8167 -37386.5180 308.4367 -61657.3347 -37212.7219 309.4651 129.7207 137.5102 350017.5661 28.5964 28.7415 LDB: ============= START OF LOAD BALANCING ============== 15720.9 LDB: ============== END OF LOAD BALANCING =============== 15720.9 LDB: =============== DONE WITH MIGRATION ================ 15720.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15721.3 LDB: Largest compute 3083 load 0.042535 is 12.9% of average load 0.329884 LDB: Average compute 0.011272 is 3.4% of average load 0.329884 LDB: TIME 15721.3 LOAD: AVG 0.329884 MAX 0.366054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15721.3 LOAD: AVG 0.329884 MAX 0.366054 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15721.3 LOAD: AVG 0.329884 MAX 0.347759 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15721.3 LDB: =============== DONE WITH MIGRATION ================ 15721.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40385000 WRITING COORDINATES TO RESTART FILE AT STEP 40385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40385000 -501.116 357.005 -37.4951 357.005 -173.553 -212.877 -37.4951 -212.877 -64.6901 GPRESSURE: 40385000 -411.354 377.657 -75.6732 256.842 -221.8 -309.697 -19.809 -100.94 -24.0143 PRESSAVG: 40385000 -30.8365 44.6495 -42.2758 44.6495 64.3707 -47.0799 -42.2758 -47.0799 -3.97805 GPRESSAVG: 40385000 -31.3571 43.0904 -44.4538 46.1585 64.5473 -45.7722 -39.3881 -45.7383 -2.97025 TIMING: 40385000 CPU: 15719.4, 0.0093646/step Wall: 15719.4, 0.00936461/step, 25.0113 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40385000 1869.9148 10326.2388 6949.5462 84.1172 -81353.2234 590.6263 0.0000 0.0000 24154.6597 -37378.1205 306.9606 -61532.7802 -37198.2808 308.3123 -246.4532 -219.0563 349435.3310 9.8520 10.0733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40385000 PRESSURE: 40385500 329.571 138.963 308.052 138.963 99.5904 -74.9098 308.052 -74.9098 18.8643 GPRESSURE: 40385500 418.675 167.765 405.81 108.441 126.198 -9.84391 119.854 -114.645 -106.153 PRESSAVG: 40385500 -45.8407 50.1899 -43.0421 50.1899 84.7749 -25.1194 -43.0421 -25.1194 -21.3175 GPRESSAVG: 40385500 -44.1491 50.253 -40.8441 49.8882 85.8743 -24.9339 -42.5242 -24.4003 -21.4134 TIMING: 40385500 CPU: 15724, 0.00922336/step Wall: 15724, 0.00922336/step, 24.6328 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40385500 1871.6033 10431.5554 6967.1052 87.1694 -81341.1266 607.7193 0.0000 0.0000 24611.5809 -36764.3931 312.7672 -61375.9740 -36586.6301 310.3245 149.3419 146.2401 350111.7241 5.8723 6.7706 PRESSURE: 40386000 -348.306 325.267 187.357 325.267 226.693 85.6359 187.357 85.6359 388.331 GPRESSURE: 40386000 -412.144 254.917 38.7964 310.15 400.305 -23.374 189.487 -20.2047 332.882 PRESSAVG: 40386000 3.34322 41.9396 -45.4049 41.9396 17.0259 22.274 -45.4049 22.274 12.8646 GPRESSAVG: 40386000 4.70117 41.6004 -45.5775 41.4089 16.5517 22.4445 -46.3414 21.8142 11.3871 TIMING: 40386000 CPU: 15728.7, 0.00930509/step Wall: 15728.7, 0.00930509/step, 24.8498 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40386000 1881.1892 10340.2086 6921.5277 102.5960 -81085.5706 472.9528 0.0000 0.0000 24658.5141 -36708.5822 313.3636 -61367.0964 -36522.1601 311.9382 88.9061 107.0145 350099.9942 11.0779 10.8800 PRESSURE: 40386500 -64.7783 206.455 135.878 206.455 199.965 -25.4208 135.878 -25.4208 -343.726 GPRESSURE: 40386500 77.5881 222.77 135.913 174.214 98.4568 0.455334 86.7236 12.3154 -343.863 PRESSAVG: 40386500 21.4723 -4.00928 -65.8058 -4.00928 41.0174 -24.124 -65.8058 -24.124 -1.76725 GPRESSAVG: 40386500 21.5318 -5.40582 -68.7432 -2.41729 39.5914 -23.8751 -65.182 -23.6858 -1.34075 TIMING: 40386500 CPU: 15733.4, 0.00940889/step Wall: 15733.4, 0.00940889/step, 25.1257 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40386500 1920.0755 10478.3645 6996.8127 87.2115 -81071.9859 544.8561 0.0000 0.0000 24512.4357 -36532.2300 311.5072 -61044.6656 -36359.9086 312.6234 -69.5131 -55.9394 350291.1492 20.2408 19.9275 LDB: ============= START OF LOAD BALANCING ============== 15735.8 LDB: ============== END OF LOAD BALANCING =============== 15735.8 LDB: =============== DONE WITH MIGRATION ================ 15735.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15736.2 LDB: Largest compute 3020 load 0.042240 is 12.8% of average load 0.330680 LDB: Average compute 0.011258 is 3.4% of average load 0.330680 LDB: TIME 15736.2 LOAD: AVG 0.33068 MAX 0.357516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15736.2 LOAD: AVG 0.33068 MAX 0.357516 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15736.2 LOAD: AVG 0.33068 MAX 0.348492 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15736.2 LDB: =============== DONE WITH MIGRATION ================ 15736.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40387000 -84.8583 90.9221 372.251 90.9221 -163.924 139.742 372.251 139.742 -42.2071 GPRESSURE: 40387000 -56.83 130.837 342.602 314.84 -100.246 40.0883 433.656 42.6683 -90.1922 PRESSAVG: 40387000 -8.97076 46.6712 -1.803 46.6712 38.3918 -81.5349 -1.803 -81.5349 -12.7138 GPRESSAVG: 40387000 -10.1162 46.7553 -1.43032 45.2131 38.5125 -80.7672 -0.885142 -81.1472 -12.0743 TIMING: 40387000 CPU: 15738.1, 0.0093459/step Wall: 15738.1, 0.0093459/step, 24.9562 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40387000 1924.6469 10421.5662 6864.8586 72.5722 -81415.8043 773.2268 0.0000 0.0000 24711.4757 -36647.4579 314.0366 -61358.9336 -36463.5812 312.7198 -96.9964 -82.4229 351566.9192 5.5691 5.4407 PRESSURE: 40387500 -424.786 147.092 93.4878 147.092 4.40877 -464.427 93.4878 -464.427 22.2813 GPRESSURE: 40387500 -242.985 35.8704 94.2562 177.261 -90.1865 -445.355 142.737 -456.178 -4.25849 PRESSAVG: 40387500 24.5331 18.2792 48.7747 18.2792 -23.5172 -11.7294 48.7747 -11.7294 7.99769 GPRESSAVG: 40387500 23.5065 18.5179 47.034 16.3358 -22.2223 -13.0345 45.649 -11.0489 8.48355 TIMING: 40387500 CPU: 15742.7, 0.00933196/step Wall: 15742.7, 0.00933196/step, 24.9176 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40387500 1932.3792 10408.3127 6912.1145 90.4027 -81379.7282 573.4703 0.0000 0.0000 24482.8507 -36980.1980 311.1313 -61463.0487 -36805.4322 311.3245 -132.6985 -112.4765 351529.6492 3.0045 3.2559 PRESSURE: 40388000 619.036 -1.48787 10.788 -1.48787 38.986 158.159 10.788 158.159 546.22 GPRESSURE: 40388000 521.466 93.348 136.709 -57.6339 255.714 147.761 86.886 0.445674 475.417 PRESSAVG: 40388000 10.7329 29.1494 -47.8469 29.1494 -60.297 -12.8052 -47.8469 -12.8052 14.4109 GPRESSAVG: 40388000 10.4791 27.7084 -46.5205 32.1491 -60.2585 -12.7186 -49.0147 -14.0339 15.343 TIMING: 40388000 CPU: 15747.3, 0.00924043/step Wall: 15747.3, 0.00924043/step, 24.6719 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40388000 1849.8262 10438.7996 6927.1185 90.5136 -81323.3164 653.3769 0.0000 0.0000 24245.0916 -37118.5900 308.1098 -61363.6816 -36939.0299 309.7470 401.4142 417.5326 351111.9577 -11.7177 -11.4788 LDB: ============= START OF LOAD BALANCING ============== 15750.7 LDB: ============== END OF LOAD BALANCING =============== 15750.7 LDB: =============== DONE WITH MIGRATION ================ 15750.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15751.1 LDB: Largest compute 1404 load 0.040792 is 12.4% of average load 0.328335 LDB: Average compute 0.011227 is 3.4% of average load 0.328335 LDB: TIME 15751.1 LOAD: AVG 0.328335 MAX 0.351825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15751.1 LOAD: AVG 0.328335 MAX 0.351825 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15751.1 LOAD: AVG 0.328335 MAX 0.346189 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15751.1 LDB: =============== DONE WITH MIGRATION ================ 15751.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40388500 261.464 148.794 -170.869 148.794 222.924 -127.242 -170.869 -127.242 198.369 GPRESSURE: 40388500 220.323 -17.3221 4.71454 113.641 249.081 -205.434 -140.314 -108.741 249.08 PRESSAVG: 40388500 14.3356 71.7753 -14.8286 71.7753 -47.0664 -7.99642 -14.8286 -7.99642 10.4065 GPRESSAVG: 40388500 13.8267 71.9447 -16.5928 73.3175 -48.7718 -8.86572 -14.6809 -7.4891 10.702 TIMING: 40388500 CPU: 15752, 0.00923917/step Wall: 15752, 0.00923917/step, 24.6673 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40388500 1878.7994 10513.5568 6894.0482 77.5992 -81534.4595 713.3026 0.0000 0.0000 24330.6753 -37126.4780 309.1974 -61457.1533 -36960.0843 309.7904 227.5856 239.4947 350041.0519 -7.4414 -8.0810 PRESSURE: 40389000 98.3356 132.346 -68.3796 132.346 -179.511 -22.8514 -68.3796 -22.8514 -517.221 GPRESSURE: 40389000 47.8624 66.4876 0.639331 124.393 -13.0937 76.4772 -215.511 -24.4164 -521.65 PRESSAVG: 40389000 22.7778 31.027 -115.62 31.027 -34.6339 -36.2435 -115.62 -36.2435 17.2852 GPRESSAVG: 40389000 21.2592 32.9255 -113.664 33.3134 -33.7191 -34.2242 -115.619 -36.5357 17.0185 TIMING: 40389000 CPU: 15756.6, 0.00924484/step Wall: 15756.6, 0.00924484/step, 24.6812 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40389000 1964.9915 10481.1477 6914.5896 96.4434 -81525.7486 782.7511 0.0000 0.0000 24349.1044 -36936.7208 309.4316 -61285.8252 -36760.9703 309.5906 -199.4652 -162.2937 350924.8562 1.8097 1.5196 PRESSURE: 40389500 173.667 -187.069 -255.639 -187.069 62.1349 -212.869 -255.639 -212.869 419.074 GPRESSURE: 40389500 287.872 -248.824 -132.128 14.453 127.536 -124.782 -82.439 -261.577 317.837 PRESSAVG: 40389500 59.0035 -30.2487 51.3548 -30.2487 8.62779 8.40243 51.3548 8.40243 -6.73797 GPRESSAVG: 40389500 60.2659 -30.3594 49.9312 -30.4073 9.60164 9.31164 51.9582 7.42104 -7.33461 TIMING: 40389500 CPU: 15761.2, 0.00926506/step Wall: 15761.2, 0.00926506/step, 24.7339 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40389500 1907.4162 10550.9683 6931.1391 86.8157 -81389.4153 561.7462 0.0000 0.0000 24403.5182 -36947.8117 310.1231 -61351.3299 -36775.5618 310.1250 218.2922 244.4149 349039.3224 20.2978 20.8443 LDB: ============= START OF LOAD BALANCING ============== 15765.5 LDB: ============== END OF LOAD BALANCING =============== 15765.5 LDB: =============== DONE WITH MIGRATION ================ 15765.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15765.9 LDB: Largest compute 1140 load 0.042177 is 12.8% of average load 0.330765 LDB: Average compute 0.011274 is 3.4% of average load 0.330765 LDB: TIME 15765.9 LOAD: AVG 0.330765 MAX 0.365617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15765.9 LOAD: AVG 0.330765 MAX 0.365617 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15765.9 LOAD: AVG 0.330765 MAX 0.348395 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15765.9 LDB: =============== DONE WITH MIGRATION ================ 15765.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40390000 WRITING COORDINATES TO RESTART FILE AT STEP 40390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40390000 87.3856 84.3288 -132.807 84.3288 284.903 36.9804 -132.807 36.9804 -433.634 GPRESSURE: 40390000 50.5318 51.9988 -162.594 110.688 388.52 -48.0699 -204.005 137.319 -445.025 PRESSAVG: 40390000 91.1648 37.7105 -21.2837 37.7105 -40.1743 3.53873 -21.2837 3.53873 -4.95457 GPRESSAVG: 40390000 90.6212 39.029 -20.171 37.2948 -41.0262 1.94185 -21.4536 4.44509 -3.32218 TIMING: 40390000 CPU: 15765.9, 0.00936156/step Wall: 15765.9, 0.00936156/step, 24.9902 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40390000 1951.4010 10554.6460 6877.1985 82.0352 -81489.9589 634.7735 0.0000 0.0000 24238.2294 -37151.6754 308.0226 -61389.9048 -36978.6190 310.2977 -20.4486 -1.9912 350484.5016 15.3453 15.4243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40390000 WRITING VELOCITIES TO RESTART FILE AT STEP 40390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40390500 171.448 79.8667 330.058 79.8667 -42.1603 341.811 330.058 341.811 205.688 GPRESSURE: 40390500 163.594 86.6436 280.367 166.403 -20.7507 302.551 328.971 231.514 248.918 PRESSAVG: 40390500 -1.4537 76.3127 -42.5199 76.3127 19.8052 -19.2049 -42.5199 -19.2049 22.1479 GPRESSAVG: 40390500 -0.391002 75.9975 -40.3304 75.3546 20.0593 -19.603 -42.2556 -20.6774 21.5768 TIMING: 40390500 CPU: 15770.5, 0.00928749/step Wall: 15770.5, 0.00928749/step, 24.7911 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40390500 1869.5994 10405.0096 6928.2414 90.1995 -81824.5859 790.9465 0.0000 0.0000 24498.7233 -37241.8663 311.3330 -61740.5896 -37054.4478 310.0666 111.6585 130.5872 350277.0551 13.4998 13.7484 PRESSURE: 40391000 109.928 -119.585 -33.2151 -119.585 153.002 -261.799 -33.2151 -261.799 -176.098 GPRESSURE: 40391000 121.373 -74.1529 -42.4866 -77.5954 219.428 -190.66 -208.297 -326.736 -233.526 PRESSAVG: 40391000 -38.5409 30.1277 -10.8017 30.1277 9.63883 -77.921 -10.8017 -77.921 -2.11747 GPRESSAVG: 40391000 -37.1814 32.1376 -11.3631 29.4467 11.2851 -77.8037 -12.296 -77.3089 -4.11995 TIMING: 40391000 CPU: 15775.2, 0.00925658/step Wall: 15775.2, 0.00925658/step, 24.7074 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40391000 1835.9708 10554.3276 6879.8844 78.9866 -81642.3186 710.8898 0.0000 0.0000 24321.0665 -37261.1929 309.0753 -61582.2594 -37086.1567 308.6900 28.9444 35.7584 349668.0731 -10.3398 -10.0054 LDB: ============= START OF LOAD BALANCING ============== 15780.4 LDB: ============== END OF LOAD BALANCING =============== 15780.4 LDB: =============== DONE WITH MIGRATION ================ 15780.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15780.8 LDB: Largest compute 1140 load 0.042418 is 12.9% of average load 0.329123 LDB: Average compute 0.011248 is 3.4% of average load 0.329123 LDB: TIME 15780.8 LOAD: AVG 0.329123 MAX 0.352047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15780.8 LOAD: AVG 0.329123 MAX 0.352047 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15780.8 LOAD: AVG 0.329123 MAX 0.345801 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15780.8 LDB: =============== DONE WITH MIGRATION ================ 15780.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40391500 152.822 83.3534 -145.521 83.3534 221.231 47.7452 -145.521 47.7452 -129.993 GPRESSURE: 40391500 128.312 10.8032 -193.882 -195.786 287.075 -19.7699 -270.859 79.5094 -120.164 PRESSAVG: 40391500 31.918 28.4716 -41.9689 28.4716 -2.14231 33.6764 -41.9689 33.6764 33.1405 GPRESSAVG: 40391500 32.7008 24.9324 -41.2904 28.0267 -0.683138 34.0187 -42.3514 36.47 33.3132 TIMING: 40391500 CPU: 15779.8, 0.00925321/step Wall: 15779.8, 0.0092532/step, 24.6971 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40391500 1945.8958 10425.1804 6881.3227 94.4663 -81766.5095 760.6279 0.0000 0.0000 24568.8955 -37090.1210 312.2247 -61659.0165 -36909.5376 309.7556 81.3534 98.4076 349154.3645 20.9720 21.7770 PRESSURE: 40392000 -205.523 -174.616 -252.608 -174.616 -572.249 62.492 -252.608 62.492 23.3095 GPRESSURE: 40392000 -264.71 -125.245 -247.579 -84.81 -487.167 -123.527 -264.262 24.9285 88.1025 PRESSAVG: 40392000 93.2721 12.9921 -83.8137 12.9921 0.558501 44.8536 -83.8137 44.8536 18.2829 GPRESSAVG: 40392000 92.0562 12.1063 -84.4152 13.4318 1.75456 43.4011 -84.8112 43.4595 19.3028 TIMING: 40392000 CPU: 15784.4, 0.00931324/step Wall: 15784.4, 0.00931324/step, 24.856 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40392000 1930.8356 10382.5631 6929.6193 82.8389 -81267.4278 520.7536 0.0000 0.0000 24483.1874 -36937.6300 311.1355 -61420.8174 -36767.2263 310.7113 -251.4874 -221.2582 351618.5992 37.3712 37.7045 PRESSURE: 40392500 -261.406 -197.601 220.158 -197.601 -570.626 113.732 220.158 113.732 -72.4565 GPRESSURE: 40392500 -153.156 -115.897 253.737 -300.538 -475.538 63.7042 76.2661 159.455 -181.63 PRESSAVG: 40392500 45.0231 -1.8987 -67.9882 -1.8987 -75.8699 14.4573 -67.9882 14.4573 10.1681 GPRESSAVG: 40392500 44.9534 -1.41418 -69.651 -0.755787 -76.3764 14.073 -68.2559 12.0158 10.4111 TIMING: 40392500 CPU: 15789.1, 0.00932255/step Wall: 15789.1, 0.00932255/step, 24.8796 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40392500 1931.6774 10519.9555 6889.9322 91.9827 -81461.6566 557.3206 0.0000 0.0000 24545.3260 -36925.4622 311.9252 -61470.7882 -36740.4179 310.0478 -301.4961 -270.1079 350211.3124 -6.8929 -7.0040 LDB: ============= START OF LOAD BALANCING ============== 15795.3 LDB: ============== END OF LOAD BALANCING =============== 15795.3 LDB: =============== DONE WITH MIGRATION ================ 15795.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15795.6 LDB: Largest compute 1140 load 0.044845 is 13.6% of average load 0.329044 LDB: Average compute 0.011240 is 3.4% of average load 0.329044 LDB: TIME 15795.6 LOAD: AVG 0.329044 MAX 0.360649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15795.6 LOAD: AVG 0.329044 MAX 0.360649 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15795.7 LOAD: AVG 0.329044 MAX 0.346803 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15795.7 LDB: =============== DONE WITH MIGRATION ================ 15795.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40393000 -127.746 -51.8758 11.2271 -51.8758 200.714 -533.828 11.2271 -533.828 264.482 GPRESSURE: 40393000 -36.5738 95.6169 137.463 -69.43 199.103 -434.701 -16.9458 -387.312 243.899 PRESSAVG: 40393000 53.7851 -42.777 -34.825 -42.777 -49.4008 -2.95583 -34.825 -2.95583 10.1253 GPRESSAVG: 40393000 54.1455 -43.5347 -34.9289 -42.9676 -49.0905 -2.73181 -37.0621 -2.65392 10.0085 TIMING: 40393000 CPU: 15793.8, 0.0092859/step Wall: 15793.8, 0.0092859/step, 24.7805 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40393000 1847.3914 10355.9087 6928.5945 89.9866 -81626.7888 823.6418 0.0000 0.0000 24163.3708 -37417.8950 307.0713 -61581.2658 -37239.6345 308.8114 112.4833 135.4762 349670.4323 4.8365 5.0212 PRESSURE: 40393500 -28.3755 -158.142 -279.92 -158.142 7.31976 -16.8045 -279.92 -16.8045 -263.944 GPRESSURE: 40393500 28.723 -92.1043 -248.001 -105.787 144.562 -110.177 11.243 -55.7457 -356.736 PRESSAVG: 40393500 9.56214 -74.023 -53.3869 -74.023 -37.0838 16.2852 -53.3869 16.2852 3.49887 GPRESSAVG: 40393500 8.47827 -71.0705 -53.4648 -73.928 -37.2779 16.1827 -52.7416 13.9597 3.10537 TIMING: 40393500 CPU: 15798.4, 0.00921266/step Wall: 15798.4, 0.00921266/step, 24.5837 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40393500 1911.5989 10454.3218 6940.5131 99.2603 -81461.7246 634.4212 0.0000 0.0000 24472.2819 -36949.3274 310.9969 -61421.6093 -36769.3992 309.2626 -95.0000 -61.1504 350734.5450 -8.0076 -8.5648 PRESSURE: 40394000 -248.613 162.383 -117.557 162.383 595.458 493.126 -117.557 493.126 -38.6887 GPRESSURE: 40394000 -149.301 233.257 -7.39489 326.296 527.413 431.033 -110.91 367.115 0.304383 PRESSAVG: 40394000 46.0665 -66.9449 -47.9587 -66.9449 6.86673 31.9805 -47.9587 31.9805 1.34028 GPRESSAVG: 40394000 46.4271 -67.8109 -46.3797 -65.887 8.28388 30.2628 -47.8759 30.4072 2.07624 TIMING: 40394000 CPU: 15803, 0.0093005/step Wall: 15803, 0.0093005/step, 24.8168 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40394000 1982.9411 10506.7926 6974.2012 86.0802 -81432.6436 709.4539 0.0000 0.0000 24400.6926 -36772.4819 310.0872 -61173.1745 -36603.3700 311.5375 102.7190 126.1387 349061.8379 18.0912 18.9291 PRESSURE: 40394500 -39.7218 7.19682 77.9632 7.19682 509.51 -161.29 77.9632 -161.29 -445.586 GPRESSURE: 40394500 14.0619 -105.702 94.1578 23.3083 427.534 -270.9 -21.2274 -284.158 -307.561 PRESSAVG: 40394500 -33.2886 13.0437 19.8004 13.0437 40.8818 80.341 19.8004 80.341 1.83589 GPRESSAVG: 40394500 -34.4404 13.8235 20.2232 13.1531 40.4629 80.0627 20.018 79.9575 1.40248 TIMING: 40394500 CPU: 15807.7, 0.00935374/step Wall: 15807.7, 0.00935374/step, 24.9576 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40394500 1917.6339 10457.2029 6920.8323 85.9784 -81453.5869 686.1155 0.0000 0.0000 24294.8951 -37090.9289 308.7427 -61385.8240 -36907.5689 310.8031 8.0675 44.6781 350143.1955 3.1430 2.4750 LDB: ============= START OF LOAD BALANCING ============== 15810.1 LDB: ============== END OF LOAD BALANCING =============== 15810.1 LDB: =============== DONE WITH MIGRATION ================ 15810.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15810.5 LDB: Largest compute 3083 load 0.041770 is 12.7% of average load 0.329729 LDB: Average compute 0.011277 is 3.4% of average load 0.329729 LDB: TIME 15810.5 LOAD: AVG 0.329729 MAX 0.353371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15810.5 LOAD: AVG 0.329729 MAX 0.353371 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15810.5 LOAD: AVG 0.329729 MAX 0.347614 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15810.5 LDB: =============== DONE WITH MIGRATION ================ 15810.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40395000 WRITING COORDINATES TO RESTART FILE AT STEP 40395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40395000 596.952 -386.822 402.125 -386.822 -13.7335 -194.833 402.125 -194.833 -484.104 GPRESSURE: 40395000 447.751 -537.43 356.794 -136.908 19.792 -161.527 496.966 -133.894 -332.444 PRESSAVG: 40395000 -32.1557 -23.6037 35.4108 -23.6037 30.0264 -6.32356 35.4108 -6.32356 11.0116 GPRESSAVG: 40395000 -31.9983 -22.4479 33.8321 -24.557 30.7883 -6.2177 34.3775 -6.88079 10.8012 TIMING: 40395000 CPU: 15812.4, 0.00933519/step Wall: 15812.4, 0.00933519/step, 24.9068 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40395000 1940.5576 10476.6660 6952.0237 87.3464 -81355.5676 459.3862 0.0000 0.0000 24379.3669 -37060.2207 309.8162 -61439.5876 -36885.9423 309.3941 33.0383 45.0331 350756.9263 2.9608 3.1971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40395000 PRESSURE: 40395500 259.691 140.359 326.738 140.359 222.133 0.521797 326.738 0.521797 -476.548 GPRESSURE: 40395500 253.683 -32.3994 392.244 153.127 261.951 5.8431 395.833 21.4842 -496.958 PRESSAVG: 40395500 -25.7512 32.2025 96.4491 32.2025 -33.4259 -17.6457 96.4491 -17.6457 34.1719 GPRESSAVG: 40395500 -26.9459 32.7459 95.6758 33.2102 -33.9027 -15.633 95.3065 -17.7014 34.5753 TIMING: 40395500 CPU: 15817, 0.00929532/step Wall: 15817, 0.00929532/step, 24.7991 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40395500 1918.4033 10429.6492 6919.0513 78.1942 -81526.2413 711.5026 0.0000 0.0000 24245.6466 -37223.7941 308.1168 -61469.4406 -37050.4900 309.5499 1.7587 6.2253 350922.0447 -8.3351 -8.7578 PRESSURE: 40396000 488.484 97.0902 -36.527 97.0902 -474.909 87.8134 -36.527 87.8134 265.87 GPRESSURE: 40396000 551.709 48.1842 27.0197 16.7667 -507.585 30.542 -36.2497 -13.1573 281.995 PRESSAVG: 40396000 -1.31335 45.4837 39.256 45.4837 -10.5711 4.95782 39.256 4.95782 -18.4816 GPRESSAVG: 40396000 -0.0190362 45.9197 41.6019 45.1347 -12.1595 3.77244 38.6476 3.37682 -18.2675 TIMING: 40396000 CPU: 15821.6, 0.00928982/step Wall: 15821.6, 0.00928982/step, 24.7832 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40396000 1978.1946 10326.0065 6883.8419 100.7137 -81450.6551 634.2761 0.0000 0.0000 24359.9168 -37167.7056 309.5690 -61527.6223 -36987.7918 309.5372 93.1483 108.7065 349618.3964 -10.1220 -10.1487 LDB: ============= START OF LOAD BALANCING ============== 15825 LDB: ============== END OF LOAD BALANCING =============== 15825 LDB: =============== DONE WITH MIGRATION ================ 15825 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15825.4 LDB: Largest compute 3310 load 0.042527 is 12.9% of average load 0.329503 LDB: Average compute 0.011254 is 3.4% of average load 0.329503 LDB: TIME 15825.4 LOAD: AVG 0.329503 MAX 0.355325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15825.4 LOAD: AVG 0.329503 MAX 0.355325 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15825.4 LOAD: AVG 0.329503 MAX 0.346642 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15825.4 LDB: =============== DONE WITH MIGRATION ================ 15825.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40396500 -221.551 -26.874 376.838 -26.874 44.4807 129.845 376.838 129.845 -134.61 GPRESSURE: 40396500 -184.787 19.0863 389.01 -164.647 -55.1418 129.786 187.956 70.1818 -69.3915 PRESSAVG: 40396500 5.83 -1.94233 9.80119 -1.94233 -19.6665 -3.98508 9.80119 -3.98508 -18.6644 GPRESSAVG: 40396500 5.95033 -2.96525 11.4497 -3.29163 -19.0389 -4.17781 8.22211 -4.36481 -21.6188 TIMING: 40396500 CPU: 15826.3, 0.00928248/step Wall: 15826.3, 0.00928248/step, 24.7623 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40396500 1890.3451 10423.5993 6869.7366 89.4020 -81425.2974 598.4147 0.0000 0.0000 24490.7701 -37063.0296 311.2319 -61553.7997 -36885.8573 310.8285 -103.8935 -103.1068 350134.5253 -10.8336 -11.5691 PRESSURE: 40397000 23.5956 -44.945 114.07 -44.945 263.121 111.556 114.07 111.556 -134.679 GPRESSURE: 40397000 -15.0811 12.4647 268.327 -50.1876 284.817 196.93 -95.1818 14.5239 -81.2389 PRESSAVG: 40397000 49.5766 -22.0269 -44.2166 -22.0269 5.88189 -9.95674 -44.2166 -9.95674 -31.1876 GPRESSAVG: 40397000 49.5752 -20.3347 -44.4671 -20.9495 6.49494 -9.61317 -43.4653 -7.95553 -30.7341 TIMING: 40397000 CPU: 15830.9, 0.00925718/step Wall: 15830.9, 0.00925718/step, 24.6935 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40397000 1904.0471 10486.3385 6932.5852 81.8116 -81415.3096 560.0126 0.0000 0.0000 24282.8613 -37167.6534 308.5898 -61450.5147 -36997.5173 309.6365 50.6791 62.8325 349019.9329 8.0903 8.4454 PRESSURE: 40397500 -118.823 -22.3133 -54.3363 -22.3133 6.74415 -387.993 -54.3363 -387.993 220.002 GPRESSURE: 40397500 11.2478 96.3862 -97.1775 15.1373 121.251 -330.041 -83.5843 -184.948 112.286 PRESSAVG: 40397500 19.8308 -59.0818 12.486 -59.0818 -0.602867 25.1245 12.486 25.1245 -9.42869 GPRESSAVG: 40397500 19.7481 -59.1843 12.5125 -56.9472 -0.805136 23.763 13.8742 26.6993 -9.50323 TIMING: 40397500 CPU: 15835.5, 0.00925842/step Wall: 15835.5, 0.00925842/step, 24.6955 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40397500 1910.9783 10429.5361 6872.7772 91.5623 -81545.3090 790.6497 0.0000 0.0000 24412.3105 -37037.4949 310.2348 -61449.8054 -36865.7550 309.9003 35.9742 81.5950 349509.3887 3.2664 3.1466 LDB: ============= START OF LOAD BALANCING ============== 15839.9 LDB: ============== END OF LOAD BALANCING =============== 15839.9 LDB: =============== DONE WITH MIGRATION ================ 15839.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15840.2 LDB: Largest compute 3084 load 0.041659 is 12.6% of average load 0.330094 LDB: Average compute 0.011289 is 3.4% of average load 0.330094 LDB: TIME 15840.2 LOAD: AVG 0.330094 MAX 0.355247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15840.2 LOAD: AVG 0.330094 MAX 0.355247 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15840.2 LOAD: AVG 0.330094 MAX 0.34736 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15840.2 LDB: =============== DONE WITH MIGRATION ================ 15840.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40398000 202.138 -128.77 -337.001 -128.77 41.0225 -138.122 -337.001 -138.122 43.1245 GPRESSURE: 40398000 261.79 -63.4985 -197.545 -122.436 175.355 -100.518 -366.906 25.9095 -82.0767 PRESSAVG: 40398000 -10.8922 -57.0157 -1.91989 -57.0157 -14.5369 25.4244 -1.91989 25.4244 19.7073 GPRESSAVG: 40398000 -9.7087 -58.4776 -2.50078 -55.7931 -12.7863 26.667 -4.84505 26.4493 18.8999 TIMING: 40398000 CPU: 15840.2, 0.00927397/step Wall: 15840.2, 0.00927397/step, 24.7357 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40398000 1928.9410 10374.8293 6920.4087 87.7852 -81371.8752 638.2237 0.0000 0.0000 24289.0361 -37132.6512 308.6682 -61421.6873 -36965.3284 311.2581 95.4282 118.3563 349864.8001 -1.9072 -1.1984 PRESSURE: 40398500 471.594 -46.6774 -151.9 -46.6774 541.45 -201.614 -151.9 -201.614 -166.384 GPRESSURE: 40398500 466.106 -24.054 -234.842 -74.265 625.211 -170.562 -150.479 -243.135 -180.021 PRESSAVG: 40398500 64.5106 -28.3683 1.97636 -28.3683 -24.9242 12.4121 1.97636 12.4121 3.12713 GPRESSAVG: 40398500 64.6526 -26.7518 2.0635 -30.711 -24.4276 12.2579 3.78878 12.0225 4.31501 TIMING: 40398500 CPU: 15844.8, 0.00929921/step Wall: 15844.8, 0.00929921/step, 24.8018 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40398500 1870.8255 10291.5768 6870.9644 87.4337 -81547.5691 782.2459 0.0000 0.0000 24511.1236 -37133.3992 311.4905 -61644.5228 -36960.4932 310.0383 282.2199 303.7654 350297.5417 14.2379 14.8467 PRESSURE: 40399000 92.4487 -120.347 277.311 -120.347 224.208 -417.009 277.311 -417.009 -266.058 GPRESSURE: 40399000 186.016 -31.5141 215.166 -73.256 90.3901 -312.772 186.72 -468.669 -162.529 PRESSAVG: 40399000 99.9687 -8.42346 -64.2178 -8.42346 -73.4253 -30.2794 -64.2178 -30.2794 -20.7673 GPRESSAVG: 40399000 98.1653 -8.81232 -64.9797 -9.27691 -74.4355 -29.5956 -63.2055 -30.8005 -20.9646 TIMING: 40399000 CPU: 15849.5, 0.00925719/step Wall: 15849.5, 0.00925719/step, 24.6884 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40399000 1894.0339 10473.5639 6889.4352 95.3900 -81404.5663 493.0497 0.0000 0.0000 24575.7500 -36983.3435 312.3118 -61559.0935 -36804.7199 309.3929 16.8662 37.9590 350060.3412 1.9254 0.9217 LDB: ============= START OF LOAD BALANCING ============== 15854.7 LDB: ============== END OF LOAD BALANCING =============== 15854.7 LDB: =============== DONE WITH MIGRATION ================ 15854.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15855.1 LDB: Largest compute 1118 load 0.042516 is 12.9% of average load 0.329757 LDB: Average compute 0.011267 is 3.4% of average load 0.329757 LDB: TIME 15855.1 LOAD: AVG 0.329757 MAX 0.352954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15855.1 LOAD: AVG 0.329757 MAX 0.352954 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15855.1 LOAD: AVG 0.329757 MAX 0.347343 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15855.1 LDB: =============== DONE WITH MIGRATION ================ 15855.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40399500 -87.3419 119.15 216.986 119.15 590.975 52.4793 216.986 52.4793 -72.682 GPRESSURE: 40399500 -40.3947 86.2703 174.426 -52.8669 627.731 88.5153 -33.4548 120.104 -120.675 PRESSAVG: 40399500 44.7867 15.4338 25.6786 15.4338 -6.93194 -112.936 25.6786 -112.936 -46.1186 GPRESSAVG: 40399500 44.7231 16.5094 27.0247 13.1593 -5.90093 -113.775 25.6661 -112.14 -44.4197 TIMING: 40399500 CPU: 15854.1, 0.00926762/step Wall: 15854.1, 0.00926762/step, 24.7149 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40399500 1848.6950 10463.8850 6966.4125 93.5106 -81284.0226 503.8647 0.0000 0.0000 24403.9203 -37003.7345 310.1282 -61407.6548 -36829.1514 310.6269 143.6502 155.5538 349190.4532 -2.7546 -1.8659 WRITING COORDINATES TO DCD FILE AT STEP 40400000 WRITING COORDINATES TO RESTART FILE AT STEP 40400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40400000 -490.858 295.947 -386.365 295.947 -163.211 -408.323 -386.365 -408.323 95.3331 GPRESSURE: 40400000 -415.931 167.141 -81.4572 95.5968 -183.654 -451.028 -222.553 -520.034 132.488 PRESSAVG: 40400000 1.53903 -4.89464 6.22903 -4.89464 2.68185 -26.4904 6.22903 -26.4904 18.5877 GPRESSAVG: 40400000 1.06549 -2.82703 5.96063 -3.19967 2.85408 -26.2848 6.96017 -26.7242 18.0538 TIMING: 40400000 CPU: 15858.7, 0.00926777/step Wall: 15858.7, 0.00926777/step, 24.7141 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40400000 1888.2528 10485.4927 6909.4053 88.3911 -81132.1402 424.7353 0.0000 0.0000 24609.2528 -36726.6101 312.7376 -61335.8629 -36541.2321 311.4108 -186.2452 -155.6987 349843.5482 7.6029 7.3244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40400000 PRESSURE: 40400500 305.962 -76.2808 134.365 -76.2808 -739.364 -218.914 134.365 -218.914 -66.8445 GPRESSURE: 40400500 251.664 -73.616 306.18 -36.4361 -656.248 -247.443 189.134 -241.479 -51.3729 PRESSAVG: 40400500 -7.17647 33.6381 -29.7248 33.6381 19.8644 17.7167 -29.7248 17.7167 2.56486 GPRESSAVG: 40400500 -6.2771 34.1283 -31.3115 32.3187 20.8053 16.6157 -29.9296 15.3807 4.01187 TIMING: 40400500 CPU: 15863.4, 0.00927389/step Wall: 15863.4, 0.00927389/step, 24.7291 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40400500 1966.9438 10574.4013 6869.7011 97.9255 -81413.3717 647.2051 0.0000 0.0000 24583.0855 -36674.1094 312.4050 -61257.1949 -36501.4842 311.2534 -166.7490 -151.9857 350658.9447 5.0843 6.1800 LDB: ============= START OF LOAD BALANCING ============== 15869.5 LDB: ============== END OF LOAD BALANCING =============== 15869.5 LDB: =============== DONE WITH MIGRATION ================ 15869.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15869.9 LDB: Largest compute 1118 load 0.040361 is 12.2% of average load 0.330276 LDB: Average compute 0.011284 is 3.4% of average load 0.330276 LDB: TIME 15869.9 LOAD: AVG 0.330276 MAX 0.354078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15869.9 LOAD: AVG 0.330276 MAX 0.354078 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15869.9 LOAD: AVG 0.330276 MAX 0.348034 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15869.9 LDB: =============== DONE WITH MIGRATION ================ 15869.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40401000 136.275 -28.8414 236.691 -28.8414 486.024 273.71 236.691 273.71 839.389 GPRESSURE: 40401000 113.841 87.6165 106.852 21.5083 496.052 284.694 173.706 246.918 892.407 PRESSAVG: 40401000 -6.88486 -2.6759 31.4933 -2.6759 0.375944 74.9555 31.4933 74.9555 2.01322 GPRESSAVG: 40401000 -6.24756 -2.26044 30.1866 -3.29807 1.93717 72.597 32.6975 75.6693 3.909 TIMING: 40401000 CPU: 15868, 0.00927702/step Wall: 15868, 0.00927702/step, 24.7362 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40401000 1884.4377 10385.6516 6981.7349 81.4759 -81323.3025 526.5833 0.0000 0.0000 24573.5989 -36889.8203 312.2845 -61463.4192 -36706.1299 311.3360 487.2291 500.7667 348971.8526 -1.4986 -0.1338 PRESSURE: 40401500 -157.452 -68.8617 -219.874 -68.8617 198.818 -121.239 -219.874 -121.239 -173.261 GPRESSURE: 40401500 -87.7695 -200.076 -311.68 -76.4324 103.191 -230.655 43.8242 -184.919 -143.169 PRESSAVG: 40401500 50.8013 -9.40704 46.1639 -9.40704 -89.7528 43.7971 46.1639 43.7971 -36.3995 GPRESSAVG: 40401500 51.5437 -8.73557 48.3673 -10.8535 -91.8129 43.5955 46.0256 44.2491 -35.0084 TIMING: 40401500 CPU: 15872.7, 0.00937072/step Wall: 15872.7, 0.00937072/step, 24.9847 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40401500 1928.3600 10430.1039 6919.0222 83.3451 -81461.9392 533.1152 0.0000 0.0000 24527.1487 -37040.8440 311.6942 -61567.9927 -36865.1625 311.0389 -43.9648 -42.5825 348931.1541 -25.1170 -25.0925 PRESSURE: 40402000 -531.37 -269.27 -110.922 -269.27 -323.718 -27.9893 -110.922 -27.9893 -161.55 GPRESSURE: 40402000 -494.694 -138.584 -79.3431 -198.529 -368.14 -42.9624 -41.6471 45.1515 -104.167 PRESSAVG: 40402000 45.335 -40.505 -28.0703 -40.505 -2.5072 -9.01481 -28.0703 -9.01481 -10.9654 GPRESSAVG: 40402000 44.3113 -41.8239 -27.0567 -38.3651 -2.23699 -7.98689 -27.7472 -8.15338 -8.86592 TIMING: 40402000 CPU: 15877.4, 0.00933227/step Wall: 15877.4, 0.00933227/step, 24.8809 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40402000 1939.9975 10482.9826 6846.7811 98.5910 -81401.0976 487.3171 0.0000 0.0000 24338.9350 -37206.4934 309.3024 -61545.4284 -37031.9372 309.8358 -338.8795 -322.3337 350357.4503 10.6208 11.0695 PRESSURE: 40402500 -680.415 -50.2948 111.9 -50.2948 130.666 218.643 111.9 218.643 -259.37 GPRESSURE: 40402500 -716.952 9.00656 -2.4962 27.1854 189.515 135.442 -120.953 206.977 -198.721 PRESSAVG: 40402500 26.8472 -74.5389 -54.0197 -74.5389 -1.4848 18.2301 -54.0197 18.2301 -13.3452 GPRESSAVG: 40402500 26.9744 -73.2455 -55.2745 -73.7094 0.773368 19.0528 -55.997 17.6774 -15.4587 TIMING: 40402500 CPU: 15882, 0.00932135/step Wall: 15882, 0.00932135/step, 24.8505 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40402500 1908.8598 10496.3288 6926.1321 85.3891 -81536.8608 586.9463 0.0000 0.0000 24304.4096 -37228.7951 308.8636 -61533.2047 -37055.1395 310.1243 -269.7064 -242.0530 350270.4450 4.0057 4.0964 LDB: ============= START OF LOAD BALANCING ============== 15884.5 LDB: ============== END OF LOAD BALANCING =============== 15884.5 LDB: =============== DONE WITH MIGRATION ================ 15884.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15884.8 LDB: Largest compute 1620 load 0.040542 is 12.3% of average load 0.329874 LDB: Average compute 0.011253 is 3.4% of average load 0.329874 LDB: TIME 15884.8 LOAD: AVG 0.329874 MAX 0.358757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15884.9 LOAD: AVG 0.329874 MAX 0.358757 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15884.9 LOAD: AVG 0.329874 MAX 0.347318 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15884.9 LDB: =============== DONE WITH MIGRATION ================ 15884.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40403000 -307.027 -57.2201 -111.18 -57.2201 191.068 -190.215 -111.18 -190.215 57.8331 GPRESSURE: 40403000 -309.067 -138.583 -170.341 -72.2337 225.591 -233.507 -159.895 -192.979 71.8983 PRESSAVG: 40403000 -3.22734 -28.3242 -31.0073 -28.3242 4.86563 26.0121 -31.0073 26.0121 -33.0519 GPRESSAVG: 40403000 -4.10453 -25.993 -30.1358 -29.7247 6.25122 26.0301 -28.4461 28.4526 -31.5739 TIMING: 40403000 CPU: 15886.7, 0.0092845/step Wall: 15886.7, 0.0092845/step, 24.7509 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40403000 1861.9876 10421.4200 6867.8399 98.6678 -81388.3049 521.4991 0.0000 0.0000 24415.2512 -37201.6393 310.2722 -61616.8905 -37015.4394 310.3611 -19.3753 -3.8591 350006.6840 -10.4712 -9.8091 PRESSURE: 40403500 -135.298 339.365 -245.552 339.365 -97.0987 -253.249 -245.552 -253.249 -148.188 GPRESSURE: 40403500 -205.959 311.027 -238.344 226.102 58.4092 -255.292 -272.238 -229.743 -210.425 PRESSAVG: 40403500 -66.1111 5.91127 36.6711 5.91127 61.4212 -4.78797 36.6711 -4.78797 31.7726 GPRESSAVG: 40403500 -68.2963 6.02644 38.1205 5.68183 62.0801 -1.85643 37.431 -4.51358 31.4754 TIMING: 40403500 CPU: 15891.3, 0.00928812/step Wall: 15891.3, 0.00928812/step, 24.7593 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40403500 1914.4431 10406.4324 6906.8587 91.0975 -81280.9573 475.5891 0.0000 0.0000 24482.9994 -37003.5372 311.1331 -61486.5366 -36837.2640 310.8923 -126.8616 -119.3248 349568.5871 9.0276 8.4197 PRESSURE: 40404000 -57.3474 -87.5413 -189.559 -87.5413 73.2389 109.373 -189.559 109.373 -615.106 GPRESSURE: 40404000 -81.1921 -262.254 -204.189 18.0616 127.289 115.186 -268.121 -84.2142 -576.285 PRESSAVG: 40404000 5.76954 -48.5353 28.8047 -48.5353 29.7587 45.5791 28.8047 45.5791 30.035 GPRESSAVG: 40404000 5.50961 -48.3331 28.2644 -48.3717 28.6744 46.0075 27.8496 42.6442 31.1429 TIMING: 40404000 CPU: 15896, 0.00934672/step Wall: 15896, 0.00934672/step, 24.9142 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40404000 1985.8272 10429.9984 6914.2091 93.3005 -81158.6890 429.1315 0.0000 0.0000 24393.0875 -36913.1347 309.9905 -61306.2222 -36740.5017 311.1522 -199.7381 -176.7292 349704.2816 21.8544 21.7757 LDB: ============= START OF LOAD BALANCING ============== 15899.4 LDB: ============== END OF LOAD BALANCING =============== 15899.4 LDB: =============== DONE WITH MIGRATION ================ 15899.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15899.7 LDB: Largest compute 1184 load 0.041494 is 12.6% of average load 0.329418 LDB: Average compute 0.011268 is 3.4% of average load 0.329418 LDB: TIME 15899.7 LOAD: AVG 0.329418 MAX 0.354815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15899.7 LOAD: AVG 0.329418 MAX 0.354815 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15899.7 LOAD: AVG 0.329418 MAX 0.34589 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15899.8 LDB: =============== DONE WITH MIGRATION ================ 15899.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40404500 -193.747 -110.817 285.899 -110.817 -455.319 52.3554 285.899 52.3554 -151.968 GPRESSURE: 40404500 -222.793 20.0456 193.901 -23.8466 -380.793 47.4826 125.589 29.6826 -90.0306 PRESSAVG: 40404500 15.3037 -19.9624 12.0903 -19.9624 17.486 -24.2709 12.0903 -24.2709 17.3213 GPRESSAVG: 40404500 14.8604 -21.1763 10.9268 -19.1413 17.9308 -24.6262 13.3625 -24.804 17.9471 TIMING: 40404500 CPU: 15900.6, 0.00932611/step Wall: 15900.6, 0.00932611/step, 24.858 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40404500 1969.1547 10291.3624 6862.8705 92.2607 -81258.0883 486.6083 0.0000 0.0000 24659.5461 -36896.2855 313.3767 -61555.8316 -36721.8917 311.4050 -267.0113 -231.2054 348232.6032 16.7037 16.9128 WRITING COORDINATES TO DCD FILE AT STEP 40405000 WRITING COORDINATES TO RESTART FILE AT STEP 40405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40405000 95.3206 -152.226 -15.6456 -152.226 -351.806 -27.5903 -15.6456 -27.5903 -60.7063 GPRESSURE: 40405000 101.268 -25.1191 -97.3347 -195.508 -243.412 89.6644 63.3687 -76.3949 -88.5113 PRESSAVG: 40405000 17.3212 27.2068 34.4308 27.2068 -9.45885 -23.1143 34.4308 -23.1143 14.1615 GPRESSAVG: 40405000 17.8091 25.8549 34.4667 24.8982 -9.25133 -22.3129 33.651 -23.6652 15.2009 TIMING: 40405000 CPU: 15905.3, 0.00926554/step Wall: 15905.3, 0.00926554/step, 24.6952 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40405000 1850.6682 10412.7096 6842.7071 84.2579 -81433.5611 452.2207 0.0000 0.0000 24415.5743 -37375.4234 310.2763 -61790.9977 -37208.7105 309.8155 -105.7307 -76.8851 350072.3583 7.3413 7.9196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40405000 PRESSURE: 40405500 -134.519 53.587 -162.696 53.587 361.867 -53.981 -162.696 -53.981 12.0876 GPRESSURE: 40405500 -149.261 190.983 -107.931 14.5862 528.344 35.2637 -72.6176 -110.873 -42.3192 PRESSAVG: 40405500 4.33002 16.0657 25.6957 16.0657 -31.4302 -11.2429 25.6957 -11.2429 18.2761 GPRESSAVG: 40405500 6.33107 18.483 26.6066 16.4214 -32.1851 -11.7803 25.8031 -11.6062 19.4061 TIMING: 40405500 CPU: 15910, 0.00955039/step Wall: 15910, 0.00955039/step, 25.4531 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40405500 1885.2337 10411.8881 6931.4388 80.5648 -81748.2823 659.4548 0.0000 0.0000 24328.8283 -37450.8737 309.1739 -61779.7020 -37270.6696 309.6156 79.8120 112.2547 348901.4273 -2.9413 -2.1493 LDB: ============= START OF LOAD BALANCING ============== 15914.4 LDB: ============== END OF LOAD BALANCING =============== 15914.4 LDB: =============== DONE WITH MIGRATION ================ 15914.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15914.7 LDB: Largest compute 3084 load 0.042705 is 12.9% of average load 0.329853 LDB: Average compute 0.011305 is 3.4% of average load 0.329853 LDB: TIME 15914.7 LOAD: AVG 0.329853 MAX 0.352684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15914.7 LOAD: AVG 0.329853 MAX 0.352684 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15914.7 LOAD: AVG 0.329853 MAX 0.34778 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15914.7 LDB: =============== DONE WITH MIGRATION ================ 15914.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40406000 -523.997 59.6488 13.8037 59.6488 -68.1891 -129.501 13.8037 -129.501 -514.122 GPRESSURE: 40406000 -383.818 158.599 -186.896 -65.6968 -105.554 -139.184 -40.5877 19.1717 -582.215 PRESSAVG: 40406000 -5.49853 32.5321 -64.813 32.5321 -6.53834 -32.6856 -64.813 -32.6856 7.21078 GPRESSAVG: 40406000 -5.1816 32.4445 -64.9074 31.4192 -7.38422 -30.6395 -63.8072 -29.4978 7.53569 TIMING: 40406000 CPU: 15914.7, 0.00927272/step Wall: 15914.7, 0.00927272/step, 24.7118 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40406000 1854.2101 10534.6868 6851.0730 93.5247 -81439.5291 527.1165 0.0000 0.0000 24349.2516 -37229.6664 309.4335 -61578.9180 -37049.5080 309.2557 -368.7691 -357.1959 349493.1927 -1.6087 -1.6767 PRESSURE: 40406500 -325.063 101.559 75.3963 101.559 129.394 168.303 75.3963 168.303 -278.531 GPRESSURE: 40406500 -183.074 -79.0264 183.365 234.68 -35.3407 147.825 10.9624 139.554 -209.849 PRESSAVG: 40406500 -58.0974 25.3322 -13.8414 25.3322 54.7187 4.02149 -13.8414 4.02149 12.2519 GPRESSAVG: 40406500 -59.239 25.8632 -13.6112 26.4395 57.1866 5.2141 -10.9774 4.73702 11.4755 TIMING: 40406500 CPU: 15919.3, 0.00926678/step Wall: 15919.3, 0.00926677/step, 24.6947 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40406500 1875.1625 10527.9940 6880.2411 85.0251 -81586.8548 477.7325 0.0000 0.0000 24404.8201 -37335.8795 310.1396 -61740.6996 -37159.1736 309.5983 -158.0668 -142.7545 349831.6094 2.9577 3.1410 PRESSURE: 40407000 -152.003 -336.752 8.77848 -336.752 196.067 173.772 8.77848 173.772 47.4636 GPRESSURE: 40407000 -20.3637 -351.241 -129.818 -440.71 172.227 164.677 -109.511 131.138 27.8632 PRESSAVG: 40407000 2.42201 -33.0759 27.404 -33.0759 50.1112 6.21439 27.404 6.21439 -43.3713 GPRESSAVG: 40407000 1.01643 -32.1495 27.4044 -33.4742 52.1533 4.81466 26.8522 8.9557 -42.9603 TIMING: 40407000 CPU: 15924, 0.00927998/step Wall: 15924, 0.00927998/step, 24.7286 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40407000 1899.8965 10583.5045 6842.4399 97.7119 -81811.4932 721.0907 0.0000 0.0000 24561.1393 -37105.7104 312.1262 -61666.8497 -36926.5931 310.2988 30.5093 59.9087 349086.1385 3.0540 3.4031 LDB: ============= START OF LOAD BALANCING ============== 15929.2 LDB: ============== END OF LOAD BALANCING =============== 15929.2 LDB: =============== DONE WITH MIGRATION ================ 15929.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15929.6 LDB: Largest compute 282 load 0.040390 is 12.2% of average load 0.331314 LDB: Average compute 0.011293 is 3.4% of average load 0.331314 LDB: TIME 15929.6 LOAD: AVG 0.331314 MAX 0.359219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15929.6 LOAD: AVG 0.331314 MAX 0.359219 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15929.6 LOAD: AVG 0.331314 MAX 0.349037 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15929.6 LDB: =============== DONE WITH MIGRATION ================ 15929.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40407500 91.0945 187.441 -64.7437 187.441 -162.442 -120.629 -64.7437 -120.629 -105.005 GPRESSURE: 40407500 26.3228 322.888 -178.348 147.85 -137.988 -103.726 144.239 -242.375 -3.33778 PRESSAVG: 40407500 -30.7293 -54.851 51.1238 -54.851 79.4755 -3.51531 51.1238 -3.51531 20.4958 GPRESSAVG: 40407500 -30.8487 -54.0107 50.1562 -54.0254 79.6391 -3.50276 51.2852 -3.61519 18.6861 TIMING: 40407500 CPU: 15928.6, 0.00932091/step Wall: 15928.6, 0.00932091/step, 24.8363 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40407500 1928.6488 10479.8903 6852.0614 86.5618 -81404.6801 500.0672 0.0000 0.0000 24433.5296 -37123.9210 310.5045 -61557.4506 -36940.3628 310.0974 -58.7844 -38.3343 349295.5088 23.0807 22.4922 PRESSURE: 40408000 -539.391 -63.1997 -33.8768 -63.1997 -87.8343 434.314 -33.8768 434.314 -526.674 GPRESSURE: 40408000 -493.793 30.6449 -207.843 -160.201 -41.5368 299.965 -37.3902 477.584 -573.186 PRESSAVG: 40408000 45.0786 -10.067 7.95362 -10.067 -7.84141 7.41773 7.95362 7.41773 34.8206 GPRESSAVG: 40408000 43.7356 -10.4595 9.37361 -10.1264 -7.42468 9.00173 10.2062 8.00089 35.6151 TIMING: 40408000 CPU: 15933.3, 0.0093002/step Wall: 15933.3, 0.0093002/step, 24.7799 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40408000 1890.5192 10356.8879 6894.2355 87.5627 -81520.3310 480.9937 0.0000 0.0000 24281.2143 -37528.9177 308.5688 -61810.1320 -37347.7269 309.3531 -384.6329 -369.5052 351575.0296 24.0193 23.9754 PRESSURE: 40408500 -1078.06 -428.055 -72.8687 -428.055 -864.071 269.614 -72.8687 269.614 27.0622 GPRESSURE: 40408500 -1001.77 -407.668 -153.619 -332.847 -825.653 200.24 -176.645 332.099 -33.3309 PRESSAVG: 40408500 -26.9865 -48.3997 20.6451 -48.3997 11.1952 68.0722 20.6451 68.0722 -8.52406 GPRESSAVG: 40408500 -26.865 -49.8335 20.2468 -47.6843 12.6113 67.2681 20.6889 68.0618 -8.36622 TIMING: 40408500 CPU: 15937.9, 0.00931939/step Wall: 15937.9, 0.00931938/step, 24.8297 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40408500 1889.3943 10389.0813 6873.7855 88.8379 -81119.1011 313.1509 0.0000 0.0000 24253.8586 -37310.9925 308.2212 -61564.8511 -37121.9205 308.7068 -638.3549 -620.2521 351250.3392 -8.1051 -7.5400 LDB: ============= START OF LOAD BALANCING ============== 15944.1 LDB: ============== END OF LOAD BALANCING =============== 15944.1 LDB: =============== DONE WITH MIGRATION ================ 15944.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15944.4 LDB: Largest compute 1382 load 0.040011 is 12.2% of average load 0.327992 LDB: Average compute 0.011206 is 3.4% of average load 0.327992 LDB: TIME 15944.5 LOAD: AVG 0.327992 MAX 0.350752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15944.5 LOAD: AVG 0.327992 MAX 0.350752 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15944.5 LOAD: AVG 0.327992 MAX 0.345502 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15944.5 LDB: =============== DONE WITH MIGRATION ================ 15944.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40409000 -814.845 101.248 212.574 101.248 -655.141 143.955 212.574 143.955 -497.126 GPRESSURE: 40409000 -843.067 52.8407 110.215 188.075 -616.355 67.3743 350.173 240.802 -401.064 PRESSAVG: 40409000 -65.3289 -41.754 13.0075 -41.754 -22.0594 18.9214 13.0075 18.9214 -34.5779 GPRESSAVG: 40409000 -66.2053 -39.217 14.3064 -41.8933 -21.8975 19.9432 13.7525 17.4519 -34.7832 TIMING: 40409000 CPU: 15942.6, 0.00926128/step Wall: 15942.6, 0.00926128/step, 24.6736 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40409000 1895.2326 10454.3691 6879.2422 91.3560 -81102.6671 354.6737 0.0000 0.0000 24582.7595 -36845.0340 312.4009 -61427.7935 -36671.4986 309.7952 -655.7037 -620.1622 352043.8745 -40.6554 -40.9620 PRESSURE: 40409500 111.19 337.171 -409.692 337.171 -56.0903 213.985 -409.692 213.985 186.143 GPRESSURE: 40409500 29.7919 251.587 -314.207 522.387 60.8988 165.525 -216.058 339.669 255.135 PRESSAVG: 40409500 6.21981 -26.4708 -10.0643 -26.4708 79.3418 4.86465 -10.0643 4.86465 2.97102 GPRESSAVG: 40409500 7.65809 -26.6397 -10.3722 -28.183 81.2518 6.78855 -10.0998 3.29303 2.77452 TIMING: 40409500 CPU: 15947.2, 0.00928686/step Wall: 15947.2, 0.00928685/step, 24.7404 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40409500 1899.9120 10478.9299 6890.2047 92.8095 -81228.3508 656.1625 0.0000 0.0000 24385.1290 -36825.2033 309.8894 -61210.3323 -36640.9715 311.8654 80.4143 115.2752 350431.9574 29.5109 30.5615 WRITING COORDINATES TO DCD FILE AT STEP 40410000 WRITING COORDINATES TO RESTART FILE AT STEP 40410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40410000 -429.809 297.363 -80.8435 297.363 288.26 118.292 -80.8435 118.292 49.4 GPRESSURE: 40410000 -383.597 17.0405 108.788 180.491 289.615 207.672 -79.0152 206.407 32.0384 PRESSAVG: 40410000 -24.6337 -17.3216 -34.759 -17.3216 16.9523 -10.5268 -34.759 -10.5268 7.57265 GPRESSAVG: 40410000 -24.1625 -16.9731 -34.2177 -16.2758 14.1042 -10.0313 -35.8584 -10.1704 8.66317 TIMING: 40410000 CPU: 15951.8, 0.00928335/step Wall: 15951.8, 0.00928335/step, 24.7298 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40410000 1904.8504 10363.8258 6910.3895 88.1418 -81169.5562 388.6355 0.0000 0.0000 24459.4110 -37054.3021 310.8334 -61513.7131 -36873.9494 311.2360 -30.7165 -20.6481 351196.8566 -0.0362 -0.4650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40410000 PRESSURE: 40410500 288.17 177.897 -28.4229 177.897 127.039 -74.4545 -28.4229 -74.4545 249.297 GPRESSURE: 40410500 414.172 52.077 -149.717 155.901 135.559 -54.2943 -83.3957 98.4325 248.936 PRESSAVG: 40410500 2.38916 -12.2607 -37.3734 -12.2607 20.534 -0.691819 -37.3734 -0.691819 19.253 GPRESSAVG: 40410500 0.841014 -10.4458 -37.3759 -12.6412 22.0897 -1.05495 -36.8916 0.399783 19.8972 TIMING: 40410500 CPU: 15956.5, 0.00925908/step Wall: 15956.5, 0.00925908/step, 24.6639 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40410500 1855.6748 10361.6269 6858.3949 96.4491 -81402.6833 669.5821 0.0000 0.0000 24317.3042 -37243.6512 309.0275 -61560.9554 -37074.5143 309.4826 221.5019 266.2226 350240.3326 14.0587 14.2760 LDB: ============= START OF LOAD BALANCING ============== 15958.9 LDB: ============== END OF LOAD BALANCING =============== 15958.9 LDB: =============== DONE WITH MIGRATION ================ 15958.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15959.3 LDB: Largest compute 1576 load 0.040299 is 12.3% of average load 0.328112 LDB: Average compute 0.011247 is 3.4% of average load 0.328112 LDB: TIME 15959.3 LOAD: AVG 0.328112 MAX 0.353607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15959.3 LOAD: AVG 0.328112 MAX 0.353607 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15959.3 LOAD: AVG 0.328112 MAX 0.345013 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15959.3 LDB: =============== DONE WITH MIGRATION ================ 15959.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40411000 -260.631 105.241 -61.7337 105.241 -331.591 -157.474 -61.7337 -157.474 -19.3227 GPRESSURE: 40411000 -209.092 -100.036 -156.84 -50.1145 -343.546 -314.052 -135.603 -138.27 21.4397 PRESSAVG: 40411000 -48.0135 28.7116 -58.6685 28.7116 24.9903 49.2737 -58.6685 49.2737 12.7875 GPRESSAVG: 40411000 -45.4136 29.3818 -57.1798 29.6898 26.2482 48.9546 -59.1344 45.39 12.1693 TIMING: 40411000 CPU: 15961.1, 0.00924053/step Wall: 15961.1, 0.00924052/step, 24.6132 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40411000 1898.3409 10352.2973 6873.1836 90.4837 -81013.3311 284.1616 0.0000 0.0000 24470.4702 -37044.3938 310.9739 -61514.8640 -36873.1460 309.8681 -203.8480 -177.0662 350965.2028 -3.4119 -2.3321 PRESSURE: 40411500 -11.7473 -173.922 63.144 -173.922 693.032 188.839 63.144 188.839 667.888 GPRESSURE: 40411500 78.3837 -68.7834 -61.1471 -180.926 719.113 310.498 -27.3466 210.684 619.802 PRESSAVG: 40411500 -40.7703 22.8029 -23.2345 22.8029 17.5997 73.3141 -23.2345 73.3141 26.3272 GPRESSAVG: 40411500 -40.8775 23.7828 -23.1573 22.2876 16.546 73.767 -21.8837 72.9096 26.384 TIMING: 40411500 CPU: 15965.7, 0.00931783/step Wall: 15965.7, 0.00931783/step, 24.8178 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40411500 1902.7653 10492.9763 6919.2869 86.7100 -81528.1949 678.3349 0.0000 0.0000 24262.2044 -37185.9171 308.3273 -61448.1215 -37007.6352 310.5470 449.7242 472.4330 349404.2580 1.0522 0.6841 PRESSURE: 40412000 -197.181 214.184 -180.025 214.184 6.52609 16.6643 -180.025 16.6643 -418.475 GPRESSURE: 40412000 -97.2022 200.405 -144.469 217.037 32.7041 115.308 -344.586 -22.2682 -405.476 PRESSAVG: 40412000 -19.9201 -1.50253 -34.7215 -1.50253 44.7656 22.9808 -34.7215 22.9808 -22.1061 GPRESSAVG: 40412000 -19.5638 -2.30008 -34.1909 -1.21017 43.9361 22.5066 -34.9658 25.5887 -22.7053 TIMING: 40412000 CPU: 15970.4, 0.0092859/step Wall: 15970.4, 0.0092859/step, 24.7314 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40412000 1930.4013 10280.3605 6905.1898 93.9326 -81457.4643 552.7286 0.0000 0.0000 24305.3992 -37389.4523 308.8762 -61694.8515 -37205.4145 309.9292 -203.0432 -156.6580 349983.9385 0.9131 0.5556 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 ============== 15974.2 LDB: Largest compute 1084 load 0.039995 is 12.1% of average load 0.329442 LDB: Average compute 0.011240 is 3.4% of average load 0.329442 LDB: TIME 15974.2 LOAD: AVG 0.329442 MAX 0.360174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15974.2 LOAD: AVG 0.329442 MAX 0.360174 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15974.2 LOAD: AVG 0.329442 MAX 0.347248 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15974.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15974.2 PRESSURE: 40412500 375.6 306.873 237.678 306.873 163.62 21.7038 237.678 21.7038 68.459 GPRESSURE: 40412500 293.124 217.416 154.192 173.654 286.192 51.6079 222.478 -37.2668 92.8279 PRESSAVG: 40412500 10.8177 5.27133 -15.9802 5.27133 32.4383 19.8607 -15.9802 19.8607 -18.1171 GPRESSAVG: 40412500 11.311 5.57446 -15.095 5.36885 32.107 19.0147 -15.2165 19.729 -19.2008 TIMING: 40412500 CPU: 15975.1, 0.00932536/step Wall: 15975.1, 0.00932536/step, 24.8352 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40412500 1845.9491 10406.8058 6884.3869 97.6756 -81349.2756 583.4073 0.0000 0.0000 24213.7080 -37317.3429 307.7110 -61531.0508 -37155.4214 309.4869 202.5597 224.0477 349583.1847 8.3796 8.0724 PRESSURE: 40413000 65.7182 226.96 256.37 226.96 -89.2725 282.805 256.37 282.805 110.695 GPRESSURE: 40413000 3.43301 220.201 243.42 31.2057 -65.9215 287.223 154.245 305.915 132.63 PRESSAVG: 40413000 39.5614 2.8409 -24.9314 2.8409 -28.6468 22.4326 -24.9314 22.4326 33.6931 GPRESSAVG: 40413000 39.2864 3.90275 -26.9846 2.56607 -27.554 23.578 -23.6528 22.0339 33.8714 TIMING: 40413000 CPU: 15979.7, 0.00928651/step Wall: 15979.7, 0.00928651/step, 24.7305 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40413000 1889.1398 10396.6993 6880.3969 100.7716 -81401.0792 550.3270 0.0000 0.0000 24558.6336 -37025.1109 312.0943 -61583.7445 -36841.8318 310.6936 29.0468 23.3804 349979.1271 14.8692 15.2013 PRESSURE: 40413500 489.5 187.535 -289.897 187.535 102.232 161.347 -289.897 161.347 -3.5173 GPRESSURE: 40413500 499.451 125.996 -166.57 167.094 170.58 154.02 -174.53 -2.31621 -38.2957 PRESSAVG: 40413500 -12.1703 16.3645 24.5869 16.3645 32.4377 43.2531 24.5869 43.2531 10.7277 GPRESSAVG: 40413500 -12.061 17.1077 25.9346 18.2769 29.462 42.0763 24.7411 44.665 9.89549 TIMING: 40413500 CPU: 15984.3, 0.00929391/step Wall: 15984.3, 0.00929391/step, 24.7489 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40413500 1893.4906 10374.6391 6931.5965 89.0208 -81640.6948 810.7284 0.0000 0.0000 24570.1357 -36971.0837 312.2405 -61541.2194 -36789.8464 310.6023 196.0715 210.5783 350495.5526 10.3317 9.0988 LDB: ============= START OF LOAD BALANCING ============== 15988.7 LDB: ============== END OF LOAD BALANCING =============== 15988.7 LDB: =============== DONE WITH MIGRATION ================ 15988.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15989 LDB: Largest compute 1140 load 0.042770 is 13.0% of average load 0.329118 LDB: Average compute 0.011280 is 3.4% of average load 0.329118 LDB: TIME 15989 LOAD: AVG 0.329118 MAX 0.361524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 15989 LOAD: AVG 0.329118 MAX 0.361524 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 15989 LOAD: AVG 0.329118 MAX 0.346902 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 15989.1 LDB: =============== DONE WITH MIGRATION ================ 15989.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40414000 314.026 168.361 -131.561 168.361 -303.753 -180.975 -131.561 -180.975 49.2794 GPRESSURE: 40414000 294.384 24.6415 -105.006 84.6069 -185.584 -30.3617 -105.051 -228.043 30.7745 PRESSAVG: 40414000 44.5402 -0.967463 20.5601 -0.967463 28.591 -0.572011 20.5601 -0.572011 18.3276 GPRESSAVG: 40414000 43.713 -1.91979 21.7728 -2.08252 28.1165 0.67954 18.1923 -2.54286 18.1433 TIMING: 40414000 CPU: 15989, 0.00933006/step Wall: 15989, 0.00933006/step, 24.8439 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40414000 1897.4160 10432.7924 6844.8855 88.8435 -81381.9342 448.9814 0.0000 0.0000 24392.2406 -37276.7747 309.9798 -61669.0153 -37103.2730 310.8440 19.8510 46.5249 349656.6310 30.4863 29.9909 PRESSURE: 40414500 -816.027 176.078 236.093 176.078 501.764 -278.121 236.093 -278.121 226.329 GPRESSURE: 40414500 -721.268 232.486 335.709 64.4954 471.859 -241.689 134.073 -164.204 242.632 PRESSAVG: 40414500 10.9363 31.4719 11.97 31.4719 -8.09866 -29.7153 11.97 -29.7153 8.12914 GPRESSAVG: 40414500 11.405 30.5975 11.4954 32.5088 -7.57874 -30.1509 13.4472 -28.4367 9.49698 TIMING: 40414500 CPU: 15993.7, 0.00938213/step Wall: 15993.7, 0.00938213/step, 24.9812 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40414500 1878.8955 10475.4696 6829.2145 87.1917 -81682.4003 731.6466 0.0000 0.0000 24112.7952 -37567.1872 306.4285 -61679.9824 -37390.3742 308.5932 -29.3116 -2.2589 350081.3446 3.6556 4.4411 WRITING COORDINATES TO DCD FILE AT STEP 40415000 WRITING COORDINATES TO RESTART FILE AT STEP 40415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40415000 -436.368 -376.431 -394.388 -376.431 -652.245 -11.8189 -394.388 -11.8189 -411.555 GPRESSURE: 40415000 -501.361 -271.628 -140.28 -315.22 -666.399 -34.5769 -566.32 -95.7542 -259.915 PRESSAVG: 40415000 -40.9039 -14.1364 -42.0588 -14.1364 12.9852 -46.1259 -42.0588 -46.1259 2.47762 GPRESSAVG: 40415000 -38.502 -15.1154 -41.5836 -14.1349 13.0842 -44.1363 -43.964 -48.689 3.21091 TIMING: 40415000 CPU: 15998.4, 0.00932667/step Wall: 15998.4, 0.00932667/step, 24.8323 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40415000 1896.5368 10400.7604 6873.2716 90.9885 -81386.9560 501.3935 0.0000 0.0000 24139.3082 -37484.6970 306.7655 -61624.0052 -37306.1934 308.5334 -500.0558 -475.8917 349769.3754 -8.4803 -7.4023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40415000 LDB: ============= START OF LOAD BALANCING ============== 16003.6 LDB: ============== END OF LOAD BALANCING =============== 16003.6 LDB: =============== DONE WITH MIGRATION ================ 16003.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16004 LDB: Largest compute 3084 load 0.042356 is 12.8% of average load 0.330123 LDB: Average compute 0.011251 is 3.4% of average load 0.330123 LDB: TIME 16004 LOAD: AVG 0.330123 MAX 0.361166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16004 LOAD: AVG 0.330123 MAX 0.361166 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16004 LOAD: AVG 0.330123 MAX 0.347512 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16004 LDB: =============== DONE WITH MIGRATION ================ 16004 Info: useSync: 1 useProxySync: 0 PRESSURE: 40415500 243.826 323.64 255.065 323.64 299.837 -26.3827 255.065 -26.3827 417.031 GPRESSURE: 40415500 254.184 180.684 360.067 206.541 390.167 -100.218 104.183 -209.86 330.865 PRESSAVG: 40415500 -38.2525 -5.12116 -47.3788 -5.12116 56.7743 -11.9999 -47.3788 -11.9999 -27.0843 GPRESSAVG: 40415500 -37.4238 -6.31525 -47.7579 -5.10746 56.692 -10.416 -50.3412 -10.3183 -26.5852 TIMING: 40415500 CPU: 16003, 0.00930544/step Wall: 16003, 0.00930544/step, 24.7745 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40415500 1853.8179 10269.7075 6941.2873 96.9425 -81859.8042 799.3066 0.0000 0.0000 24465.6253 -37433.1172 310.9123 -61898.7424 -37249.4051 308.5369 320.2312 325.0720 349957.1331 -2.8542 -2.4390 PRESSURE: 40416000 78.3779 -356.509 -104.174 -356.509 -155.736 324.337 -104.174 324.337 389.252 GPRESSURE: 40416000 -14.1628 -269.414 -157.674 -291.918 -78.6627 273.795 33.1279 346.934 478.655 PRESSAVG: 40416000 -5.38677 -13.0665 -36.475 -13.0665 19.9705 -5.20038 -36.475 -5.20038 -3.33032 GPRESSAVG: 40416000 -5.89833 -12.7075 -35.9223 -12.8888 20.7845 -6.2015 -36.0156 -5.5278 -3.48526 TIMING: 40416000 CPU: 16007.7, 0.00928289/step Wall: 16007.7, 0.00928289/step, 24.7131 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40416000 1897.4261 10429.0985 6905.1934 94.9475 -81605.9948 714.3356 0.0000 0.0000 24305.1892 -37259.8045 308.8735 -61564.9937 -37090.7852 308.9204 103.9645 128.6098 350295.3553 3.7511 3.8003 PRESSURE: 40416500 68.3283 -110.175 -367.914 -110.175 438.086 42.3908 -367.914 42.3908 -63.9272 GPRESSURE: 40416500 237.04 -194.667 -328.056 -230.914 285.401 80.7547 -236.694 -89.7091 -13.7024 PRESSAVG: 40416500 2.59419 -0.518098 -0.2922 -0.518098 28.7988 -2.13578 -0.2922 -2.13578 21.9259 GPRESSAVG: 40416500 3.00742 -1.40745 -0.651139 -0.169883 28.4262 -4.31536 -0.0699024 -2.08423 21.0327 TIMING: 40416500 CPU: 16012.3, 0.0092568/step Wall: 16012.3, 0.0092568/step, 24.6424 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40416500 1819.0215 10531.6845 6873.8788 96.7072 -81617.7483 680.9917 0.0000 0.0000 24543.3311 -37072.1335 311.8998 -61615.4646 -36882.8028 309.6326 147.4958 169.5798 350375.2856 17.7729 17.4888 LDB: ============= START OF LOAD BALANCING ============== 16018.4 LDB: ============== END OF LOAD BALANCING =============== 16018.4 LDB: =============== DONE WITH MIGRATION ================ 16018.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16018.8 LDB: Largest compute 3084 load 0.043225 is 13.1% of average load 0.329982 LDB: Average compute 0.011265 is 3.4% of average load 0.329982 LDB: TIME 16018.8 LOAD: AVG 0.329982 MAX 0.351132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16018.8 LOAD: AVG 0.329982 MAX 0.351132 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16018.8 LOAD: AVG 0.329982 MAX 0.346949 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16018.8 LDB: =============== DONE WITH MIGRATION ================ 16018.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40417000 -263.222 -46.6015 -323.158 -46.6015 721.609 -88.7069 -323.158 -88.7069 395.562 GPRESSURE: 40417000 -196.498 23.2014 -467.128 -52.9518 779.438 -95.2208 -401.447 -64.8909 339.588 PRESSAVG: 40417000 -52.7286 1.85163 -22.6941 1.85163 54.1293 21.0227 -22.6941 21.0227 10.8892 GPRESSAVG: 40417000 -52.1423 1.09588 -22.4235 1.77005 51.8416 19.514 -22.9103 19.6569 9.90296 TIMING: 40417000 CPU: 16016.9, 0.00926986/step Wall: 16016.9, 0.00926986/step, 24.6759 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40417000 1918.0452 10536.7413 6831.4612 77.9133 -81632.9728 775.8865 0.0000 0.0000 24495.4932 -36997.4322 311.2919 -61492.9254 -36825.7564 309.8791 284.6494 307.5094 349238.5276 4.0967 3.2007 PRESSURE: 40417500 38.2043 -19.6622 -316.912 -19.6622 309.296 287.39 -316.912 287.39 155.354 GPRESSURE: 40417500 39.3552 85.2291 -353.235 -35.5796 332.466 313.123 -241.815 121.226 138.436 PRESSAVG: 40417500 44.2176 31.1281 -24.9973 31.1281 5.52185 43.6683 -24.9973 43.6683 9.9315 GPRESSAVG: 40417500 45.0297 27.7081 -24.1629 31.5462 8.71061 45.8488 -26.624 41.981 10.5828 TIMING: 40417500 CPU: 16021.6, 0.00937522/step Wall: 16021.6, 0.00937522/step, 24.955 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40417500 1974.3326 10504.6427 6872.9246 92.2292 -81390.9698 651.9940 0.0000 0.0000 24379.3145 -36915.5322 309.8155 -61294.8467 -36736.7256 310.4861 167.6182 170.0856 349878.1440 19.8903 21.4410 PRESSURE: 40418000 81.1228 -26.2818 228.89 -26.2818 -55.6832 186.903 228.89 186.903 -298.406 GPRESSURE: 40418000 211.634 -114.427 217.538 -43.2911 -95.819 52.7284 182.614 -23.5379 -249.256 PRESSAVG: 40418000 -14.1134 25.0455 23.864 25.0455 -12.6781 -24.5002 23.864 -24.5002 12.5622 GPRESSAVG: 40418000 -13.0919 25.2398 25.2233 24.2263 -12.7906 -23.8153 26.186 -23.983 13.4243 TIMING: 40418000 CPU: 16026.3, 0.0093066/step Wall: 16026.3, 0.0093066/step, 24.7711 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40418000 1943.4385 10427.0320 6876.5003 89.1448 -81334.3256 606.3827 0.0000 0.0000 24506.3583 -36885.4691 311.4300 -61391.8274 -36710.7780 310.6861 -90.9888 -44.4801 351741.7082 -4.7431 -4.1528 PRESSURE: 40418500 366.8 30.4619 -90.4722 30.4619 439.259 -210.687 -90.4722 -210.687 192.33 GPRESSURE: 40418500 402.453 -93.2451 -25.2798 8.33789 478.095 -115.014 -142.241 -264.954 188.032 PRESSAVG: 40418500 -36.6326 -10.8184 4.79113 -10.8184 89.0615 48.6303 4.79113 48.6303 8.75135 GPRESSAVG: 40418500 -36.1438 -11.304 5.20849 -9.261 90.5641 47.4567 2.29382 48.046 7.86267 TIMING: 40418500 CPU: 16030.9, 0.00928305/step Wall: 16030.9, 0.00928305/step, 24.7071 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40418500 1883.5907 10449.7217 6855.2336 100.3913 -81255.1991 570.8559 0.0000 0.0000 24400.6512 -36994.7547 310.0867 -61395.4059 -36816.7371 310.7137 332.7964 356.1934 350667.2767 20.3934 20.7610 LDB: ============= START OF LOAD BALANCING ============== 16033.4 LDB: ============== END OF LOAD BALANCING =============== 16033.4 LDB: =============== DONE WITH MIGRATION ================ 16033.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16033.7 LDB: Largest compute 1140 load 0.043625 is 13.2% of average load 0.329600 LDB: Average compute 0.011256 is 3.4% of average load 0.329600 LDB: TIME 16033.7 LOAD: AVG 0.3296 MAX 0.356562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16033.7 LOAD: AVG 0.3296 MAX 0.356562 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16033.8 LOAD: AVG 0.3296 MAX 0.347319 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16033.8 LDB: =============== DONE WITH MIGRATION ================ 16033.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40419000 -284.661 187.024 80.1785 187.024 -22.6765 13.3685 80.1785 13.3685 -790.52 GPRESSURE: 40419000 -203.533 295.895 149.933 115.181 -73.7559 -2.93286 118.229 -177.221 -753.77 PRESSAVG: 40419000 13.7434 5.47987 31.6521 5.47987 1.35983 -68.5687 31.6521 -68.5687 -5.67203 GPRESSAVG: 40419000 12.8036 6.74324 31.895 3.49399 2.24109 -68.4726 30.8334 -66.6972 -3.71737 TIMING: 40419000 CPU: 16035.6, 0.00934104/step Wall: 16035.6, 0.00934104/step, 24.8601 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40419000 1899.2817 10272.0582 6882.7001 90.3206 -81350.3882 518.4759 0.0000 0.0000 24486.9159 -37200.6358 311.1829 -61687.5517 -37021.0163 309.7059 -365.9524 -343.6861 351489.5292 3.1437 3.7758 PRESSURE: 40419500 466.072 175.343 102.614 175.343 32.4808 -197.71 102.614 -197.71 -218.768 GPRESSURE: 40419500 265.695 93.6027 45.9731 99.4019 132.74 -150.195 42.3212 -158.579 -104.391 PRESSAVG: 40419500 -6.34565 -24.5526 -53.0888 -24.5526 -6.19541 -67.2526 -53.0888 -67.2526 -28.1486 GPRESSAVG: 40419500 -5.45367 -26.339 -54.0667 -22.1585 -4.57429 -66.5273 -53.6343 -65.991 -29.1217 TIMING: 40419500 CPU: 16040.2, 0.00929748/step Wall: 16040.2, 0.00929748/step, 24.7429 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40419500 1919.2958 10514.2412 6942.6567 86.5323 -81419.6964 596.3280 0.0000 0.0000 24460.0475 -36900.5949 310.8415 -61360.6424 -36725.5017 309.9175 93.2616 98.0147 350396.7150 -13.5632 -13.0499 WRITING COORDINATES TO DCD FILE AT STEP 40420000 WRITING COORDINATES TO RESTART FILE AT STEP 40420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40420000 232.061 112.044 344.866 112.044 -318.382 202.461 344.866 202.461 -234.483 GPRESSURE: 40420000 190.751 16.1545 280.287 40.2368 -289.339 91.0372 307.144 331.081 -166.619 PRESSAVG: 40420000 -46.3241 -7.74878 -51.3585 -7.74878 -38.7283 -52.8915 -51.3585 -52.8915 -13.835 GPRESSAVG: 40420000 -45.9692 -6.47617 -49.2174 -6.24256 -39.2265 -52.8215 -49.8742 -53.263 -14.7853 TIMING: 40420000 CPU: 16044.8, 0.00925111/step Wall: 16044.8, 0.00925111/step, 24.6182 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40420000 1938.8314 10483.8838 6867.8994 80.3989 -81789.9456 924.1876 0.0000 0.0000 24485.6332 -37009.1114 311.1666 -61494.7446 -36844.3748 310.6594 -106.9348 -88.4023 351251.1133 -32.9625 -33.3270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40420000 LDB: ============= START OF LOAD BALANCING ============== 16048.2 LDB: ============== END OF LOAD BALANCING =============== 16048.2 LDB: =============== DONE WITH MIGRATION ================ 16048.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16048.6 LDB: Largest compute 1084 load 0.040125 is 12.2% of average load 0.328953 LDB: Average compute 0.011206 is 3.4% of average load 0.328953 LDB: TIME 16048.6 LOAD: AVG 0.328953 MAX 0.351135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16048.6 LOAD: AVG 0.328953 MAX 0.351135 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16048.6 LOAD: AVG 0.328953 MAX 0.34619 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16048.6 LDB: =============== DONE WITH MIGRATION ================ 16048.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40420500 156.557 165.262 94.1433 165.262 -263.683 428.195 94.1433 428.195 141.331 GPRESSURE: 40420500 71.4854 78.8646 -12.0732 279.706 -203.144 495.397 126.632 287.305 329.461 PRESSAVG: 40420500 -14.3758 -13.5936 -27.0359 -13.5936 -21.2167 10.6919 -27.0359 10.6919 -2.57806 GPRESSAVG: 40420500 -14.6682 -13.204 -26.544 -14.4976 -20.5774 10.9657 -28.3678 10.9392 -0.756283 TIMING: 40420500 CPU: 16049.5, 0.00928895/step Wall: 16049.5, 0.00928894/step, 24.7176 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40420500 1942.3687 10344.3826 6904.4525 87.4042 -81502.9355 620.4859 0.0000 0.0000 24451.8644 -37151.9771 310.7375 -61603.8415 -36981.6554 309.9205 11.4017 65.9342 351343.1772 -12.7235 -12.0006 PRESSURE: 40421000 146.259 233.358 38.8826 233.358 -466.531 -287.747 38.8826 -287.747 401.04 GPRESSURE: 40421000 184.351 59.7789 170.032 159.854 -418.934 -295.524 103.344 -249.328 440.188 PRESSAVG: 40421000 -9.30515 -44.8815 -56.9142 -44.8815 26.3564 -29.8956 -56.9142 -29.8956 -32.0829 GPRESSAVG: 40421000 -9.17612 -44.4781 -56.9767 -46.6079 25.7693 -31.0169 -55.3267 -28.8098 -31.94 TIMING: 40421000 CPU: 16054.1, 0.00927565/step Wall: 16054.1, 0.00927565/step, 24.681 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40421000 1896.9386 10525.0535 6884.0180 83.7665 -81035.6836 505.5220 0.0000 0.0000 24300.3934 -36839.9916 308.8126 -61140.3850 -36671.6887 310.4974 26.9228 68.5350 350502.2436 -5.0106 -5.1156 PRESSURE: 40421500 -83.5632 -176.563 -47.4266 -176.563 -451.612 -211.332 -47.4266 -211.332 -925.725 GPRESSURE: 40421500 -182.884 -103.818 109.429 -37.8366 -264.954 -117.131 2.41728 -250.55 -951.409 PRESSAVG: 40421500 -28.8173 -23.9351 -12.3065 -23.9351 52.1547 -71.2607 -12.3065 -71.2607 18.7102 GPRESSAVG: 40421500 -29.5152 -24.1625 -12.3192 -22.8038 52.9408 -69.4362 -13.7343 -73.2045 18.1272 TIMING: 40421500 CPU: 16058.8, 0.00927061/step Wall: 16058.8, 0.00927061/step, 24.6663 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40421500 1906.7356 10433.8847 6854.1704 81.3671 -80944.2412 439.0969 0.0000 0.0000 24352.8694 -36876.1170 309.4794 -61228.9864 -36696.6942 310.8552 -486.9666 -466.4160 351254.0370 14.0159 13.8509 LDB: ============= START OF LOAD BALANCING ============== 16063.1 LDB: ============== END OF LOAD BALANCING =============== 16063.1 LDB: =============== DONE WITH MIGRATION ================ 16063.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16063.5 LDB: Largest compute 1272 load 0.041004 is 12.4% of average load 0.329527 LDB: Average compute 0.011253 is 3.4% of average load 0.329527 LDB: TIME 16063.5 LOAD: AVG 0.329527 MAX 0.354948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16063.5 LOAD: AVG 0.329527 MAX 0.354948 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16063.5 LOAD: AVG 0.329527 MAX 0.347 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16063.5 LDB: =============== DONE WITH MIGRATION ================ 16063.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40422000 -245.389 -599.686 -1.04009 -599.686 -13.7713 -12.8648 -1.04009 -12.8648 412.089 GPRESSURE: 40422000 -114.525 -456.272 -100.351 -421.134 39.4262 95.5011 85.8225 -120.297 260.958 PRESSAVG: 40422000 70.3294 56.2491 -58.7131 56.2491 -17.6024 5.22499 -58.7131 5.22499 -14.9449 GPRESSAVG: 40422000 72.2699 54.0412 -60.5346 57.4141 -20.0389 4.12059 -58.2791 5.47573 -12.9581 TIMING: 40422000 CPU: 16063.4, 0.00932202/step Wall: 16063.4, 0.00932202/step, 24.8018 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40422000 1927.4310 10374.5906 6855.1128 98.3556 -81491.4320 694.3470 0.0000 0.0000 24337.0915 -37204.5035 309.2789 -61541.5950 -37031.2464 310.1186 50.9763 61.9529 350527.1953 12.5940 13.0910 PRESSURE: 40422500 9.58908 207.859 124.544 207.859 173.675 184.605 124.544 184.605 -122.063 GPRESSURE: 40422500 4.47558 269.4 -70.5237 67.3613 222.909 40.4673 34.2577 203.88 -164.763 PRESSAVG: 40422500 4.34802 56.222 -54.4246 56.222 4.78574 38.8925 -54.4246 38.8925 -23.5909 GPRESSAVG: 40422500 5.87741 57.6465 -53.1437 56.4255 2.779 38.7556 -55.4155 38.4558 -24.3019 TIMING: 40422500 CPU: 16068.1, 0.00924431/step Wall: 16068.1, 0.00924431/step, 24.5937 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40422500 1865.2806 10455.2402 6864.1036 80.5807 -81572.9051 786.0571 0.0000 0.0000 24359.4312 -37162.2117 309.5628 -61521.6429 -36985.1064 308.9860 20.4005 20.8738 350952.4355 -4.8190 -5.2152 PRESSURE: 40423000 108.456 -40.2534 28.9822 -40.2534 12.8346 -7.98232 28.9822 -7.98232 160.531 GPRESSURE: 40423000 181.563 -255.289 125.439 -27.6147 -20.1653 144.222 -4.18137 29.2972 114.148 PRESSAVG: 40423000 48.5918 12.1793 -9.45404 12.1793 -30.9237 1.11457 -9.45404 1.11457 -47.3525 GPRESSAVG: 40423000 46.9896 11.987 -8.08591 10.2174 -33.1798 1.95196 -9.20264 0.98568 -46.3594 TIMING: 40423000 CPU: 16072.7, 0.009261/step Wall: 16072.7, 0.009261/step, 24.6368 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40423000 1853.0836 10418.1944 6831.6243 85.0487 -81323.9197 558.8771 0.0000 0.0000 24358.5134 -37218.5782 309.5512 -61577.0915 -37029.7389 309.5268 93.9405 91.8486 349896.4511 -9.8948 -10.8499 LDB: ============= START OF LOAD BALANCING ============== 16077.9 LDB: ============== END OF LOAD BALANCING =============== 16077.9 LDB: =============== DONE WITH MIGRATION ================ 16077.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16078.3 LDB: Largest compute 1184 load 0.042561 is 12.9% of average load 0.330540 LDB: Average compute 0.011275 is 3.4% of average load 0.330540 LDB: TIME 16078.3 LOAD: AVG 0.33054 MAX 0.35517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16078.3 LOAD: AVG 0.33054 MAX 0.35517 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16078.3 LOAD: AVG 0.33054 MAX 0.34845 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16078.3 LDB: =============== DONE WITH MIGRATION ================ 16078.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40423500 -183.818 198.53 -145.568 198.53 257.013 264.128 -145.568 264.128 135.73 GPRESSURE: 40423500 129.45 108.368 -27.8457 320.44 227.344 248.306 -486.017 40.0993 -55.5778 PRESSAVG: 40423500 60.7472 10.726 -13.287 10.726 -16.9309 4.65126 -13.287 4.65126 15.7744 GPRESSAVG: 40423500 62.7117 9.51872 -12.5357 10.0899 -15.5339 4.71254 -13.1877 3.93402 15.0055 TIMING: 40423500 CPU: 16077.3, 0.00930358/step Wall: 16077.3, 0.00930358/step, 24.7488 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40423500 1832.9342 10508.9474 6848.9407 86.0476 -81370.7161 500.8842 0.0000 0.0000 24344.4793 -37248.4827 309.3728 -61592.9620 -37072.1027 308.9602 69.6416 100.4053 349212.5979 19.8636 20.7278 PRESSURE: 40424000 -370.162 45.3129 90.5519 45.3129 -717.613 -208.988 90.5519 -208.988 286.583 GPRESSURE: 40424000 -382.026 7.21464 52.951 119.612 -577.929 -345.391 215.713 111.566 202.441 PRESSAVG: 40424000 27.5573 -2.32339 -48.5594 -2.32339 -55.3072 -11.595 -48.5594 -11.595 14.6441 GPRESSAVG: 40424000 27.3611 -2.08461 -49.6632 -0.649729 -54.9037 -10.9268 -48.8849 -8.96332 13.9894 TIMING: 40424000 CPU: 16082, 0.00928343/step Wall: 16082, 0.00928343/step, 24.6939 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40424000 1877.3743 10490.3702 6808.0409 89.5499 -81142.0633 286.5886 0.0000 0.0000 24251.2956 -37338.8437 308.1886 -61590.1394 -37164.2933 309.9165 -267.0640 -252.5046 351488.0321 -4.3686 -4.5178 PRESSURE: 40424500 -64.4678 -235.629 -307.443 -235.629 650.526 -167.714 -307.443 -167.714 77.3636 GPRESSURE: 40424500 -107.943 -143.034 -292.241 -61.2334 682.616 -237.903 -348.129 -173.275 207.395 PRESSAVG: 40424500 47.9941 21.2126 -21.4917 21.2126 -46.4111 -26.7344 -21.4917 -26.7344 -5.65175 GPRESSAVG: 40424500 49.6067 21.2993 -22.6507 20.3326 -46.4142 -25.3243 -21.5552 -28.0395 -5.12107 TIMING: 40424500 CPU: 16086.6, 0.00930097/step Wall: 16086.6, 0.00930097/step, 24.7393 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40424500 1912.3776 10602.8650 6805.9201 89.6267 -81226.3945 420.4199 0.0000 0.0000 24419.8666 -36975.3184 310.3308 -61395.1850 -36800.1832 310.0575 221.1405 260.6896 350095.9857 -1.3562 -0.6428 LDB: ============= START OF LOAD BALANCING ============== 16092.8 LDB: ============== END OF LOAD BALANCING =============== 16092.8 LDB: =============== DONE WITH MIGRATION ================ 16092.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16093.2 LDB: Largest compute 1184 load 0.042919 is 13.0% of average load 0.329837 LDB: Average compute 0.011279 is 3.4% of average load 0.329837 LDB: TIME 16093.2 LOAD: AVG 0.329837 MAX 0.352627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16093.2 LOAD: AVG 0.329837 MAX 0.352627 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16093.2 LOAD: AVG 0.329837 MAX 0.347495 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16093.2 LDB: =============== DONE WITH MIGRATION ================ 16093.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40425000 WRITING COORDINATES TO RESTART FILE AT STEP 40425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40425000 86.4341 -99.9506 97.8381 -99.9506 241.032 142.987 97.8381 142.987 -81.6221 GPRESSURE: 40425000 55.1913 -210.03 61.0557 -211.595 217.18 180.308 269.836 -50.2424 41.1422 PRESSAVG: 40425000 -13.8905 15.7098 6.51925 15.7098 -13.7057 1.64763 6.51925 1.64763 0.267989 GPRESSAVG: 40425000 -15.9323 16.5894 5.73821 15.2755 -14.4247 2.63231 6.45858 2.46813 0.983203 TIMING: 40425000 CPU: 16091.3, 0.00935733/step Wall: 16091.3, 0.00935733/step, 24.8879 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40425000 1869.0384 10448.1014 6810.6517 100.1557 -81518.3888 743.0275 0.0000 0.0000 24388.2794 -37159.1347 309.9294 -61547.4141 -37001.3353 310.6333 81.9481 104.5044 349774.2907 -9.1094 -9.7913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40425000 PRESSURE: 40425500 -434.415 165.053 -14.0287 165.053 -306.776 87.4979 -14.0287 87.4979 -229.937 GPRESSURE: 40425500 -422.797 146.103 -23.1045 220.556 -300.476 -19.6806 -65.7489 208.33 -267.228 PRESSAVG: 40425500 37.5936 -45.9372 -44.5679 -45.9372 -0.645741 32.1229 -44.5679 32.1229 -13.8638 GPRESSAVG: 40425500 37.8513 -48.6183 -41.043 -44.3671 -0.473656 30.815 -45.0878 31.8252 -14.8964 TIMING: 40425500 CPU: 16095.9, 0.0092558/step Wall: 16095.9, 0.00925581/step, 24.6166 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40425500 1913.7250 10597.6771 6882.1759 90.7279 -81300.0217 497.6186 0.0000 0.0000 24242.5209 -37075.5762 308.0771 -61318.0971 -36906.9634 309.9454 -323.7092 -330.1671 350403.3781 7.6947 7.4937 PRESSURE: 40426000 477.584 251.992 318.525 251.992 -40.8719 202.063 318.525 202.063 147.255 GPRESSURE: 40426000 404.713 153.267 379.13 180.01 60.5018 28.7247 60.311 77.3879 208.139 PRESSAVG: 40426000 -9.81705 7.19005 -1.27153 7.19005 5.81059 9.87674 -1.27153 9.87674 -8.79752 GPRESSAVG: 40426000 -12.6191 7.36767 -4.15037 6.86958 5.87252 9.59914 -3.49034 10.4344 -8.20968 TIMING: 40426000 CPU: 16100.5, 0.00922659/step Wall: 16100.5, 0.00922659/step, 24.5376 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40426000 1931.7623 10485.0714 6849.7080 81.2186 -81719.1824 859.7748 0.0000 0.0000 24487.2206 -37024.4266 311.1868 -61511.6473 -36839.7135 309.7830 194.6558 224.4513 349073.2450 -4.2680 -4.9854 PRESSURE: 40426500 35.5105 302.118 550.247 302.118 309.566 19.9006 550.247 19.9006 55.6714 GPRESSURE: 40426500 -81.4143 301.374 301.138 49.1889 384.454 -85.5421 454.275 -103.803 149.485 PRESSAVG: 40426500 -43.4885 22.4774 -8.78418 22.4774 17.8446 -35.908 -8.78418 -35.908 -13.0005 GPRESSAVG: 40426500 -42.7156 22.403 -10.5401 21.1802 17.2556 -36.0357 -8.42529 -36.1292 -12.8839 TIMING: 40426500 CPU: 16105.2, 0.00923965/step Wall: 16105.2, 0.00923965/step, 24.5711 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40426500 1940.0018 10613.0963 6864.8804 90.5930 -81765.7992 815.6573 0.0000 0.0000 24295.3565 -37146.2139 308.7486 -61441.5703 -36972.7553 310.5520 133.5825 150.8416 350343.6819 -12.8815 -12.7813 LDB: ============= START OF LOAD BALANCING ============== 16107.6 LDB: ============== END OF LOAD BALANCING =============== 16107.6 LDB: =============== DONE WITH MIGRATION ================ 16107.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16108 LDB: Largest compute 1272 load 0.043365 is 13.2% of average load 0.329249 LDB: Average compute 0.011252 is 3.4% of average load 0.329249 LDB: TIME 16108 LOAD: AVG 0.329249 MAX 0.35546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16108 LOAD: AVG 0.329249 MAX 0.35546 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16108 LOAD: AVG 0.329249 MAX 0.346828 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16108 LDB: =============== DONE WITH MIGRATION ================ 16108 Info: useSync: 1 useProxySync: 0 PRESSURE: 40427000 -157.779 -25.546 49.8668 -25.546 409.093 -373.601 49.8668 -373.601 -379.389 GPRESSURE: 40427000 -213.874 -8.22276 198.52 -66.2051 391.499 -316.675 112.962 -314.363 -247.407 PRESSAVG: 40427000 -18.912 64.3888 32.8669 64.3888 51.3613 14.1148 32.8669 14.1148 15.3124 GPRESSAVG: 40427000 -18.1883 65.6117 34.7941 63.2746 52.604 15.8896 32.1807 14.5532 16.0608 TIMING: 40427000 CPU: 16109.8, 0.00929382/step Wall: 16109.8, 0.00929382/step, 24.7138 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40427000 1954.2630 10365.1158 6896.9418 80.5356 -81481.4994 497.7028 0.0000 0.0000 24559.5477 -37127.3927 312.1059 -61686.9404 -36945.8450 310.2025 -42.6917 -23.2605 348893.9705 15.9206 16.8255 PRESSURE: 40427500 72.4486 -254.243 -242.151 -254.243 -1.14005 37.0048 -242.151 37.0048 -526.371 GPRESSURE: 40427500 187.656 -143.803 -194.278 -192.836 -10.5564 -115.487 -221.563 189.073 -629.459 PRESSAVG: 40427500 -2.53275 59.6242 53.367 59.6242 23.7236 -24.3646 53.367 -24.3646 6.29195 GPRESSAVG: 40427500 -4.30473 61.2293 55.1069 60.783 24.1381 -25.4035 57.1281 -23.3393 6.45729 TIMING: 40427500 CPU: 16114.5, 0.00929524/step Wall: 16114.5, 0.00929524/step, 24.7163 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40427500 1959.3183 10398.5031 6820.6802 82.0553 -81232.4737 433.3229 0.0000 0.0000 24255.4794 -37283.1144 308.2418 -61538.5937 -37088.1335 310.1267 -151.6876 -150.7866 350160.2997 9.1609 8.7636 PRESSURE: 40428000 571.973 -57.4706 -38.7044 -57.4706 583.276 343.274 -38.7044 343.274 865.489 GPRESSURE: 40428000 574.106 -49.891 90.6319 -161.93 629.355 367.188 -77.6511 455.551 836.985 PRESSAVG: 40428000 13.6844 -2.97195 -3.91467 -2.97195 -16.722 15.0683 -3.91467 15.0683 17.3583 GPRESSAVG: 40428000 13.9917 -2.26954 -2.59143 -4.18443 -16.1014 13.9787 -5.01262 15.9102 16.6259 TIMING: 40428000 CPU: 16119.1, 0.00924256/step Wall: 16119.1, 0.00924256/step, 24.5749 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40428000 1985.2356 10419.9565 6876.7657 91.7996 -81691.8696 833.3809 0.0000 0.0000 24493.1277 -36991.6035 311.2619 -61484.7312 -36817.6097 309.4913 673.5795 680.1486 348410.9713 4.7736 4.8387 LDB: ============= START OF LOAD BALANCING ============== 16122.5 LDB: ============== END OF LOAD BALANCING =============== 16122.5 LDB: =============== DONE WITH MIGRATION ================ 16122.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16122.8 LDB: Largest compute 656 load 0.042794 is 13.0% of average load 0.330277 LDB: Average compute 0.011303 is 3.4% of average load 0.330277 LDB: TIME 16122.8 LOAD: AVG 0.330277 MAX 0.350868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16122.9 LOAD: AVG 0.330277 MAX 0.350868 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16122.9 LOAD: AVG 0.330277 MAX 0.348217 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16122.9 LDB: =============== DONE WITH MIGRATION ================ 16122.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40428500 444.398 255.089 -54.0782 255.089 492.95 156.063 -54.0782 156.063 -193.091 GPRESSURE: 40428500 410.994 262.123 -1.6719 272.122 372.491 259.156 -13.0517 174.287 0.504019 PRESSAVG: 40428500 41.0165 -2.3002 23.1848 -2.3002 -60.7774 38.3116 23.1848 38.3116 25.9573 GPRESSAVG: 40428500 40.5732 -2.5784 23.3935 0.809519 -61.1298 37.7982 21.6078 36.9918 25.9101 TIMING: 40428500 CPU: 16123.7, 0.0092613/step Wall: 16123.7, 0.0092613/step, 24.6235 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40428500 1879.6749 10463.9810 6896.7599 85.8857 -81328.7342 519.1820 0.0000 0.0000 24496.9865 -36986.2642 311.3109 -61483.2507 -36804.5997 311.2906 248.0855 261.3295 349790.6684 2.0655 1.7845 PRESSURE: 40429000 -322.396 40.6008 -123.404 40.6008 -35.3611 -42.4584 -123.404 -42.4584 -337.375 GPRESSURE: 40429000 -441.914 124.673 -146.323 92.715 165.991 -58.2346 9.71602 84.5756 -348.765 PRESSAVG: 40429000 -35.3986 32.6797 57.833 32.6797 31.459 14.8932 57.833 14.8932 30.7951 GPRESSAVG: 40429000 -35.594 33.0643 58.7741 29.3225 31.5216 15.4698 58.4042 16.4315 30.0721 TIMING: 40429000 CPU: 16128.3, 0.00924333/step Wall: 16128.3, 0.00924333/step, 24.5744 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40429000 1911.4528 10337.6580 6872.1603 82.9278 -81307.8077 427.4920 0.0000 0.0000 24579.9989 -37096.1179 312.3658 -61676.1168 -36911.6495 310.6102 -231.7109 -208.2296 349085.1460 8.9518 8.6666 PRESSURE: 40429500 92.9158 -252.143 155.933 -252.143 58.067 286.778 155.933 286.778 50.7333 GPRESSURE: 40429500 184.31 -44.5006 243.142 -245.399 80.4062 205.346 1.45679 346.055 14.6025 PRESSAVG: 40429500 -28.8909 16.0438 58.3979 16.0438 32.0888 2.57961 58.3979 2.57961 -5.38956 GPRESSAVG: 40429500 -27.3184 16.9826 59.1268 17.5625 31.7191 1.498 59.5358 3.48394 -3.60733 TIMING: 40429500 CPU: 16133, 0.00929222/step Wall: 16133, 0.00929222/step, 24.7031 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40429500 1885.3965 10266.1271 6903.5141 86.1930 -81506.9292 652.7390 0.0000 0.0000 24500.0954 -37212.8641 311.3504 -61712.9595 -37036.4007 309.5556 67.2387 93.1061 349268.3983 -0.7306 0.2645 LDB: ============= START OF LOAD BALANCING ============== 16137.3 LDB: ============== END OF LOAD BALANCING =============== 16137.3 LDB: =============== DONE WITH MIGRATION ================ 16137.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16137.7 LDB: Largest compute 1184 load 0.042735 is 12.9% of average load 0.331641 LDB: Average compute 0.011283 is 3.4% of average load 0.331641 LDB: TIME 16137.7 LOAD: AVG 0.331641 MAX 0.362534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16137.7 LOAD: AVG 0.331641 MAX 0.362534 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16137.7 LOAD: AVG 0.331641 MAX 0.349673 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16137.7 LDB: =============== DONE WITH MIGRATION ================ 16137.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40430000 218.22 -307.854 63.1495 -307.854 42.2943 -44.825 63.1495 -44.825 -373.151 GPRESSURE: 40430000 265.941 -221.192 94.588 -361.157 43.7633 -65.4402 109.203 -121.558 -356.308 PRESSAVG: 40430000 16.2988 -22.4044 55.9087 -22.4044 30.6038 29.578 55.9087 29.578 -14.3106 GPRESSAVG: 40430000 15.992 -22.8976 55.1276 -21.2606 30.2521 28.7568 56.8 29.5007 -15.0877 TIMING: 40430000 CPU: 16137.7, 0.00934697/step Wall: 16137.7, 0.00934697/step, 24.8474 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40430000 1944.7121 10530.3876 6919.4262 86.1337 -80990.9722 307.9910 0.0000 0.0000 24183.7631 -37018.5585 307.3304 -61202.3216 -36855.1710 309.6011 -37.5455 -15.5347 349430.0398 10.8640 10.3855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40430000 WRITING COORDINATES TO DCD FILE AT STEP 40430000 WRITING COORDINATES TO RESTART FILE AT STEP 40430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40430500 91.3211 -330.557 -95.2449 -330.557 262.232 160.018 -95.2449 160.018 -229.982 GPRESSURE: 40430500 103.969 -138.296 -55.1841 -385.625 168.49 -36.7778 40.599 89.9315 -134.318 PRESSAVG: 40430500 -36.2776 -13.2325 -0.624865 -13.2325 18.3145 7.06755 -0.624865 7.06755 -2.18765 GPRESSAVG: 40430500 -36.3385 -14.206 -0.560945 -16.0453 18.2618 7.35843 -3.27782 6.32523 -0.883128 TIMING: 40430500 CPU: 16142.3, 0.00926823/step Wall: 16142.3, 0.00926823/step, 24.6368 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40430500 1911.3422 10363.1428 6939.4854 94.2782 -81531.9607 698.1389 0.0000 0.0000 24261.9494 -37263.6239 308.3240 -61525.5733 -37090.0462 309.2495 41.1904 46.0470 349330.3942 -6.7169 -6.3200 PRESSURE: 40431000 -61.2307 -70.4376 351.769 -70.4376 354.006 -174.872 351.769 -174.872 164.201 GPRESSURE: 40431000 -103.01 67.0353 241.124 149.601 432.109 -161.604 455.808 -282.807 160.203 PRESSAVG: 40431000 -29.6181 26.0371 64.558 26.0371 -19.1129 63.3428 64.558 63.3428 -0.516332 GPRESSAVG: 40431000 -29.2311 25.0207 64.5437 31.018 -17.8125 63.8972 62.5315 63.1996 -0.172548 TIMING: 40431000 CPU: 16146.9, 0.00929598/step Wall: 16146.9, 0.00929598/step, 24.7092 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40431000 1964.2384 10468.1250 6966.8611 101.6402 -81332.3259 384.5531 0.0000 0.0000 24292.1554 -37154.7527 308.7079 -61446.9081 -36984.4215 309.5961 152.3252 163.1007 349495.4962 -16.4158 -15.7387 LDB: ============= START OF LOAD BALANCING ============== 16152.2 LDB: ============== END OF LOAD BALANCING =============== 16152.2 LDB: =============== DONE WITH MIGRATION ================ 16152.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16152.6 LDB: Largest compute 1118 load 0.044906 is 13.6% of average load 0.329356 LDB: Average compute 0.011269 is 3.4% of average load 0.329356 LDB: TIME 16152.6 LOAD: AVG 0.329356 MAX 0.353055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16152.6 LOAD: AVG 0.329356 MAX 0.353055 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16152.6 LOAD: AVG 0.329356 MAX 0.346352 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16152.6 LDB: =============== DONE WITH MIGRATION ================ 16152.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40431500 -343.67 -234.227 166.343 -234.227 5.21264 -92.3607 166.343 -92.3607 363.054 GPRESSURE: 40431500 -191.322 -247.956 147.461 -44.9722 -96.6823 -55.7059 88.955 -50.1028 368.596 PRESSAVG: 40431500 24.1214 40.1201 44.0156 40.1201 16.926 -56.8772 44.0156 -56.8772 21.9523 GPRESSAVG: 40431500 25.4871 42.6105 44.4219 39.0597 15.0527 -56.7002 43.9322 -56.5799 23.0971 TIMING: 40431500 CPU: 16151.6, 0.0093484/step Wall: 16151.6, 0.0093484/step, 24.8473 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40431500 1898.7761 10400.3302 6922.1332 87.7565 -81486.0581 518.2463 0.0000 0.0000 24551.1931 -37107.6227 311.9998 -61658.8158 -36927.2344 309.9651 8.1988 26.8641 348129.7990 20.9999 21.2123 PRESSURE: 40432000 -416.632 -475.852 133.67 -475.852 -173.361 56.8595 133.67 56.8595 -555.296 GPRESSURE: 40432000 -441.601 -377.7 193.512 -330.428 -36.0494 127.681 196.602 2.60879 -643.98 PRESSAVG: 40432000 8.83259 -9.07975 68.4344 -9.07975 32.3674 35.9532 68.4344 35.9532 -27.2618 GPRESSAVG: 40432000 8.816 -8.27513 67.8478 -9.52439 32.5454 35.1857 68.5512 35.7383 -26.6885 TIMING: 40432000 CPU: 16156.3, 0.00939317/step Wall: 16156.3, 0.00939317/step, 24.965 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40432000 1897.2431 10470.0181 6904.6632 96.1627 -81286.8924 361.1713 0.0000 0.0000 24227.7041 -37329.9300 307.8888 -61557.6341 -37151.1935 309.6059 -381.7628 -373.8769 349339.1954 4.6461 4.8910 PRESSURE: 40432500 15.8852 32.7297 358.443 32.7297 -146.773 10.3816 358.443 10.3816 -337.682 GPRESSURE: 40432500 85.1459 103.05 348.722 207.669 -149.939 -0.642759 281.87 -153.305 -349.101 PRESSAVG: 40432500 -26.9877 30.7465 48.0748 30.7465 12.8002 -10.2347 48.0748 -10.2347 -0.932129 GPRESSAVG: 40432500 -26.3422 32.6145 46.8702 33.6758 14.33 -8.20371 47.7371 -10.3782 -1.89629 TIMING: 40432500 CPU: 16161, 0.00931691/step Wall: 16161, 0.00931691/step, 24.761 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40432500 1936.5925 10448.9035 6880.7362 99.7778 -81545.0468 705.2751 0.0000 0.0000 24434.3937 -37039.3680 310.5155 -61473.7617 -36853.1936 310.1948 -156.1901 -137.9647 350483.5812 -5.0399 -4.6361 LDB: ============= START OF LOAD BALANCING ============== 16167.1 LDB: ============== END OF LOAD BALANCING =============== 16167.1 LDB: =============== DONE WITH MIGRATION ================ 16167.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16167.5 LDB: Largest compute 732 load 0.043087 is 13.1% of average load 0.328864 LDB: Average compute 0.011240 is 3.4% of average load 0.328864 LDB: TIME 16167.5 LOAD: AVG 0.328864 MAX 0.357345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16167.5 LOAD: AVG 0.328864 MAX 0.357345 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16167.5 LOAD: AVG 0.328864 MAX 0.345959 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16167.5 LDB: =============== DONE WITH MIGRATION ================ 16167.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40433000 -135.325 121.251 205.549 121.251 -505.817 317.57 205.549 317.57 -347.257 GPRESSURE: 40433000 -91.0474 0.872073 202.978 12.7416 -530.623 183.33 189.49 354.837 -299.18 PRESSAVG: 40433000 16.894 15.4294 6.53326 15.4294 -78.679 -27.6674 6.53326 -27.6674 -4.10048 GPRESSAVG: 40433000 16.8193 16.4414 8.06293 15.8294 -79.939 -30.4777 8.72881 -26.6279 -3.31221 TIMING: 40433000 CPU: 16165.6, 0.00932717/step Wall: 16165.6, 0.00932717/step, 24.7869 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40433000 1922.5302 10486.2007 6936.0694 88.4028 -81425.0146 690.4101 0.0000 0.0000 24493.9435 -36807.4578 311.2722 -61301.4013 -36643.8558 310.5353 -329.4664 -306.9502 351710.6668 -21.9618 -22.1439 PRESSURE: 40433500 454.382 -102.591 87.4758 -102.591 789.621 -251.008 87.4758 -251.008 112.034 GPRESSURE: 40433500 281.001 -115.91 11.0824 21.0353 790.583 -128.505 -63.9232 -291.639 316.651 PRESSAVG: 40433500 49.8905 61.3382 11.0418 61.3382 -14.1413 17.244 11.0418 17.244 -6.89711 GPRESSAVG: 40433500 46.3777 61.4677 9.96256 62.319 -14.333 18.0098 8.91695 15.8654 -7.93087 TIMING: 40433500 CPU: 16170.3, 0.00927264/step Wall: 16170.3, 0.00927264/step, 24.6407 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40433500 1958.2491 10510.7593 6920.7325 88.2255 -81562.4867 782.2619 0.0000 0.0000 24249.5420 -37052.7164 308.1663 -61302.2584 -36885.6782 310.6727 452.0126 462.7449 348809.3757 9.6174 8.0379 PRESSURE: 40434000 545.538 -11.0399 179.757 -11.0399 164.649 111.729 179.757 111.729 364.061 GPRESSURE: 40434000 579.993 136.35 223.429 -7.57154 264.31 7.71858 46.6134 267.241 342.795 PRESSAVG: 40434000 -47.9431 50.8912 9.40635 50.8912 26.9008 4.0996 9.40635 4.0996 -7.56542 GPRESSAVG: 40434000 -46.2222 54.648 10.5293 50.9226 25.1179 4.96027 9.36745 4.62631 -7.64711 TIMING: 40434000 CPU: 16174.9, 0.00927016/step Wall: 16174.9, 0.00927016/step, 24.6329 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40434000 1899.7384 10375.2246 6921.0167 75.1824 -81684.4295 807.3057 0.0000 0.0000 24743.2516 -36862.7102 314.4405 -61605.9618 -36680.2876 311.0942 358.0828 395.6992 349556.9266 -9.5359 -9.5838 PRESSURE: 40434500 -56.8546 -38.7066 -31.1752 -38.7066 -218.846 231.483 -31.1752 231.483 159.422 GPRESSURE: 40434500 40.4277 -135.297 26.3811 -10.5045 -293.644 210.494 -118.422 376.08 266.768 PRESSAVG: 40434500 57.9283 97.4222 -12.1373 97.4222 -2.04552 0.422303 -12.1373 0.422303 9.59951 GPRESSAVG: 40434500 58.1255 95.9787 -14.3574 96.583 -0.561866 0.328988 -11.3601 2.07178 9.58441 TIMING: 40434500 CPU: 16179.5, 0.00925537/step Wall: 16179.5, 0.00925537/step, 24.5923 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40434500 1942.1302 10472.2892 6933.0734 83.3982 -81419.2381 581.9394 0.0000 0.0000 24476.4119 -36929.9958 311.0494 -61406.4077 -36761.8883 310.8233 -38.7593 4.5172 351232.4373 21.8274 22.3827 LDB: ============= START OF LOAD BALANCING ============== 16182 LDB: ============== END OF LOAD BALANCING =============== 16182 LDB: =============== DONE WITH MIGRATION ================ 16182 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16182.4 LDB: Largest compute 1140 load 0.042353 is 12.9% of average load 0.328991 LDB: Average compute 0.011234 is 3.4% of average load 0.328991 LDB: TIME 16182.4 LOAD: AVG 0.328991 MAX 0.361011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16182.4 LOAD: AVG 0.328991 MAX 0.361011 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16182.4 LOAD: AVG 0.328991 MAX 0.346854 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16182.4 LDB: =============== DONE WITH MIGRATION ================ 16182.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40435000 WRITING COORDINATES TO RESTART FILE AT STEP 40435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40435000 -183.55 195.112 99.1711 195.112 -279.86 -176.475 99.1711 -176.475 -102.878 GPRESSURE: 40435000 -88.8373 239.146 -92.0782 -40.1901 -249.21 -232.85 145.148 -202.061 -177.792 PRESSAVG: 40435000 4.13747 61.3705 1.52261 61.3705 11.0424 -38.0401 1.52261 -38.0401 34.617 GPRESSAVG: 40435000 3.68255 61.8831 3.48673 60.2564 11.5816 -36.5271 2.3915 -39.1524 35.0955 TIMING: 40435000 CPU: 16184.2, 0.00934816/step Wall: 16184.2, 0.00934816/step, 24.8375 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40435000 1957.6498 10383.5163 6928.3429 93.3379 -81305.0125 610.0728 0.0000 0.0000 24292.8955 -37039.1973 308.7173 -61332.0929 -36869.7915 310.1076 -188.7626 -171.9462 349401.7699 16.5990 16.7866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40435000 PRESSURE: 40435500 92.2047 27.6578 339.767 27.6578 428.396 171.231 339.767 171.231 -264.784 GPRESSURE: 40435500 48.5449 -64.0774 439.114 -93.1721 353.051 67.5618 319.491 123.111 -183.956 PRESSAVG: 40435500 -38.2313 32.7808 59.5943 32.7808 17.5101 -38.626 59.5943 -38.626 22.3743 GPRESSAVG: 40435500 -36.6339 31.4124 60.0415 33.9027 15.5611 -38.7768 57.6688 -37.2773 25.2935 TIMING: 40435500 CPU: 16188.9, 0.00930647/step Wall: 16188.9, 0.00930647/step, 24.7255 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40435500 1913.2749 10468.3207 6930.8466 98.8358 -81390.3802 608.7743 0.0000 0.0000 24379.2243 -36991.1036 309.8144 -61370.3279 -36816.5275 309.9088 85.2722 72.5467 349858.9891 0.5510 1.4069 PRESSURE: 40436000 -437.408 115.279 46.0846 115.279 201.27 -194.127 46.0846 -194.127 292.222 GPRESSURE: 40436000 -328.5 81.2511 39.9876 206.502 144.469 -60.0744 -3.05694 -253.113 315.715 PRESSAVG: 40436000 -22.3318 -5.46613 -16.5479 -5.46613 6.83434 10.7478 -16.5479 10.7478 19.0927 GPRESSAVG: 40436000 -23.4833 -4.8261 -16.7209 -6.80796 7.20714 9.80693 -16.7616 13.7466 19.2109 TIMING: 40436000 CPU: 16193.5, 0.00924248/step Wall: 16193.5, 0.00924248/step, 24.5542 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40436000 1898.7269 10455.6824 6909.1233 77.9460 -81534.4244 745.0969 0.0000 0.0000 24451.0936 -36996.7553 310.7277 -61447.8489 -36827.7860 310.6055 18.6949 43.8947 350079.5259 1.1984 0.9783 LDB: ============= START OF LOAD BALANCING ============== 16196.9 LDB: ============== END OF LOAD BALANCING =============== 16196.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16196.9 LDB: ============= START OF LOAD BALANCING ============== 16197.2 LDB: Largest compute 3369 load 0.041257 is 12.5% of average load 0.329000 LDB: Average compute 0.011277 is 3.4% of average load 0.329000 LDB: TIME 16197.2 LOAD: AVG 0.329 MAX 0.352023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16197.2 LOAD: AVG 0.329 MAX 0.352023 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16197.2 LOAD: AVG 0.329 MAX 0.346666 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16197.2 LDB: =============== DONE WITH MIGRATION ================ 16197.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40436500 -287.981 -135.474 -263.535 -135.474 -296.086 -250.437 -263.535 -250.437 426.349 GPRESSURE: 40436500 -293.691 -88.6807 -230.117 -171.005 -300.242 -275.066 -57.6352 -67.5614 425.825 PRESSAVG: 40436500 11.9875 -22.9492 3.43991 -22.9492 -16.7974 -12.4136 3.43991 -12.4136 2.76297 GPRESSAVG: 40436500 11.9473 -21.625 1.86937 -20.6937 -16.371 -11.1472 3.88413 -12.722 2.61403 TIMING: 40436500 CPU: 16198.1, 0.00922923/step Wall: 16198.1, 0.00922923/step, 24.5177 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40436500 1894.2153 10427.1668 6904.2678 86.3486 -81325.2888 578.9863 0.0000 0.0000 24180.0864 -37254.2176 307.2837 -61434.3040 -37084.9912 309.2329 -52.5726 -56.0359 349776.6853 -0.6823 -0.6032 PRESSURE: 40437000 277.453 271.111 -47.8361 271.111 656.034 349.947 -47.8361 349.947 380.25 GPRESSURE: 40437000 471.888 297.904 95.6865 291.55 578.143 252.674 141.449 252.776 314.449 PRESSAVG: 40437000 24.8313 24.5786 -11.7807 24.5786 -21.9613 44.0355 -11.7807 44.0355 17.9197 GPRESSAVG: 40437000 25.387 23.5963 -10.2464 24.2289 -21.5024 44.8779 -11.9828 43.0558 18.2517 TIMING: 40437000 CPU: 16202.7, 0.0092011/step Wall: 16202.7, 0.00920111/step, 24.4417 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40437000 1919.7654 10340.9996 6904.5646 85.2276 -81666.5120 800.5986 0.0000 0.0000 24535.7260 -37079.6301 311.8032 -61615.3561 -36903.7677 309.6082 437.9123 454.8268 347868.8655 6.9299 7.3788 PRESSURE: 40437500 -1.30348 -252.304 -52.5343 -252.304 -130.49 -53.0438 -52.5343 -53.0438 17.4408 GPRESSURE: 40437500 35.9779 -145.051 2.59793 -177.163 -121.618 -81.2569 -56.8502 -29.6041 117.025 PRESSAVG: 40437500 17.6733 20.1991 -142.844 20.1991 15.8138 8.81348 -142.844 8.81348 3.58163 GPRESSAVG: 40437500 17.4997 21.3789 -142.979 20.662 14.6363 9.7238 -143.376 8.33482 3.53866 TIMING: 40437500 CPU: 16207.3, 0.00924118/step Wall: 16207.3, 0.00924118/step, 24.5469 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40437500 1909.5169 10371.1447 6841.9594 78.4201 -81336.3687 478.3403 0.0000 0.0000 24399.8777 -37257.1096 310.0768 -61656.9873 -37079.5307 309.3341 -38.1175 10.4617 349926.4579 12.3562 11.8916 LDB: ============= START OF LOAD BALANCING ============== 16211.6 LDB: ============== END OF LOAD BALANCING =============== 16211.6 LDB: =============== DONE WITH MIGRATION ================ 16211.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16212 LDB: Largest compute 1184 load 0.042303 is 12.8% of average load 0.329246 LDB: Average compute 0.011213 is 3.4% of average load 0.329246 LDB: TIME 16212 LOAD: AVG 0.329246 MAX 0.3517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16212 LOAD: AVG 0.329246 MAX 0.3517 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16212 LOAD: AVG 0.329246 MAX 0.346922 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16212 LDB: =============== DONE WITH MIGRATION ================ 16212 Info: useSync: 1 useProxySync: 0 PRESSURE: 40438000 718.483 37.9985 -199.888 37.9985 -184.192 324.642 -199.888 324.642 268.93 GPRESSURE: 40438000 597.754 59.1149 -145.232 -116.776 1.1793 266.124 -244.873 289.071 257.83 PRESSAVG: 40438000 -7.1974 54.2254 -45.8185 54.2254 -25.3514 -6.70363 -45.8185 -6.70363 9.6921 GPRESSAVG: 40438000 -6.33297 54.3141 -45.9057 53.0276 -25.3789 -6.59296 -46.7832 -7.08449 9.98776 TIMING: 40438000 CPU: 16211.9, 0.00923581/step Wall: 16211.9, 0.00923581/step, 24.5313 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40438000 1905.7145 10303.4300 6898.4058 91.4311 -81669.3342 809.0175 0.0000 0.0000 24423.7162 -37237.6190 310.3798 -61661.3352 -37060.7967 308.8746 267.7400 285.5876 349942.3595 -7.6189 -7.2414 PRESSURE: 40438500 235.812 56.5362 -363.036 56.5362 -391.975 -149.907 -363.036 -149.907 -65.489 GPRESSURE: 40438500 306.551 -21.3294 -361.096 -3.2655 -410.669 -238.851 -459.384 -185.746 -90.5618 PRESSAVG: 40438500 6.83141 -18.8485 -81.959 -18.8485 -3.60056 3.99847 -81.959 3.99847 -2.59718 GPRESSAVG: 40438500 8.01233 -19.3825 -84.3627 -18.0825 -4.57681 3.13433 -79.431 2.98284 -1.5923 TIMING: 40438500 CPU: 16216.5, 0.00921056/step Wall: 16216.5, 0.00921057/step, 24.463 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40438500 1883.4038 10295.2717 6875.4248 89.1991 -81320.6326 425.1955 0.0000 0.0000 24264.7008 -37487.4371 308.3590 -61752.1378 -37306.5371 308.7082 -73.8839 -64.8932 350279.5600 0.2112 0.6144 PRESSURE: 40439000 122.855 61.7975 117.736 61.7975 -260.752 368.339 117.736 368.339 -61.7575 GPRESSURE: 40439000 193.742 64.2065 -16.053 104.933 -317.794 319.121 202.53 280.841 13.5149 PRESSAVG: 40439000 -6.40592 18.7318 -3.04093 18.7318 31.5334 -9.37377 -3.04093 -9.37377 -8.40216 GPRESSAVG: 40439000 -6.90926 21.0736 -0.677803 17.0934 31.8225 -9.99733 -4.32611 -10.2242 -8.74006 TIMING: 40439000 CPU: 16221.2, 0.00927234/step Wall: 16221.2, 0.00927234/step, 24.6258 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40439000 1938.0292 10325.2379 6919.8932 91.8203 -81540.1340 593.4014 0.0000 0.0000 24236.5823 -37435.1697 308.0016 -61671.7520 -37263.4410 307.9370 -66.5517 -36.8457 349730.9212 5.5751 5.3910 LDB: ============= START OF LOAD BALANCING ============== 16226.4 LDB: ============== END OF LOAD BALANCING =============== 16226.4 LDB: =============== DONE WITH MIGRATION ================ 16226.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16226.8 LDB: Largest compute 1184 load 0.040937 is 12.5% of average load 0.328483 LDB: Average compute 0.011223 is 3.4% of average load 0.328483 LDB: TIME 16226.8 LOAD: AVG 0.328483 MAX 0.3596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16226.8 LOAD: AVG 0.328483 MAX 0.3596 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16226.8 LOAD: AVG 0.328483 MAX 0.34547 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16226.8 LDB: =============== DONE WITH MIGRATION ================ 16226.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40439500 163.675 122.608 -370.907 122.608 116.903 3.44166 -370.907 3.44166 -228.633 GPRESSURE: 40439500 96.1941 134.118 -285.173 138.359 188.186 17.0689 -365.173 20.7282 -171.017 PRESSAVG: 40439500 10.2355 4.41615 14.4837 4.41615 -16.9806 -13.5414 14.4837 -13.5414 14.0436 GPRESSAVG: 40439500 10.3904 5.85472 15.115 4.24383 -18.4382 -13.9889 17.3191 -12.7522 13.2826 TIMING: 40439500 CPU: 16225.8, 0.00926462/step Wall: 16225.8, 0.00926462/step, 24.604 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40439500 1895.6410 10490.9427 6916.1645 89.3104 -81599.7935 612.4877 0.0000 0.0000 24115.3225 -37479.9247 306.4607 -61595.2473 -37310.4291 308.6330 17.3149 37.7877 350376.7548 2.4328 1.7449 WRITING COORDINATES TO DCD FILE AT STEP 40440000 WRITING COORDINATES TO RESTART FILE AT STEP 40440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40440000 331.238 -306.35 -151.064 -306.35 548.095 226.569 -151.064 226.569 -112.262 GPRESSURE: 40440000 331.295 -99.469 -89.2441 -190.358 354.564 223.235 104.298 112.988 82.337 PRESSAVG: 40440000 -22.3493 36.5604 -35.9553 36.5604 32.6437 -41.46 -35.9553 -41.46 16.0133 GPRESSAVG: 40440000 -23.4083 34.7875 -35.4208 35.4167 33.6004 -41.9588 -35.3776 -39.3084 17.1498 TIMING: 40440000 CPU: 16230.4, 0.0092537/step Wall: 16230.4, 0.0092537/step, 24.5737 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40440000 1923.5437 10451.9331 6911.0231 82.8047 -81987.0221 987.3802 0.0000 0.0000 24316.6040 -37313.7333 309.0186 -61630.3373 -37133.6331 308.0204 255.6904 256.0653 349644.9647 8.7692 9.1140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40440000 PRESSURE: 40440500 -353.959 219.081 60.0916 219.081 -127.762 129.756 60.0916 129.756 101.941 GPRESSURE: 40440500 -317.743 -22.0941 68.195 293.354 -48.4753 216.169 249.84 162.426 -16.7675 PRESSAVG: 40440500 -30.3685 -17.6346 9.18931 -17.6346 35.5645 -1.19835 9.18931 -1.19835 -9.02498 GPRESSAVG: 40440500 -30.4882 -17.422 9.41962 -18.6909 34.254 -0.518727 9.31558 -0.789574 -8.1917 TIMING: 40440500 CPU: 16235.1, 0.00924547/step Wall: 16235.1, 0.00924547/step, 24.5506 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40440500 1936.3022 10395.0287 6903.1619 101.1507 -81564.3784 420.1167 0.0000 0.0000 24440.6700 -37367.9481 310.5952 -61808.6181 -37191.1975 308.4510 -126.5935 -127.6618 349909.9567 -1.2763 -1.4753 LDB: ============= START OF LOAD BALANCING ============== 16241.2 LDB: ============== END OF LOAD BALANCING =============== 16241.2 LDB: =============== DONE WITH MIGRATION ================ 16241.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16241.6 LDB: Largest compute 1140 load 0.041228 is 12.5% of average load 0.329511 LDB: Average compute 0.011264 is 3.4% of average load 0.329511 LDB: TIME 16241.6 LOAD: AVG 0.329511 MAX 0.358671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16241.6 LOAD: AVG 0.329511 MAX 0.358671 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16241.6 LOAD: AVG 0.329511 MAX 0.347181 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16241.6 LDB: =============== DONE WITH MIGRATION ================ 16241.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40441000 -161.58 683.456 630.577 683.456 3.68333 541.458 630.577 541.458 323.458 GPRESSURE: 40441000 -82.0629 515.063 575.005 712.403 -61.242 454.874 548.886 606.342 385.013 PRESSAVG: 40441000 36.4476 36.2644 45.5446 36.2644 39.9822 73.6968 45.5446 73.6968 -33.2688 GPRESSAVG: 40441000 35.3605 35.7348 43.6746 37.5798 38.9275 72.1782 44.9294 73.0527 -32.589 TIMING: 40441000 CPU: 16239.7, 0.00931453/step Wall: 16239.7, 0.00931453/step, 24.7327 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40441000 1846.1795 10281.2463 6875.0960 88.3745 -81288.3663 418.2558 0.0000 0.0000 24331.4122 -37447.8020 309.2068 -61779.2142 -37268.7867 308.9932 55.1871 80.5694 349570.2127 14.3870 13.8997 PRESSURE: 40441500 59.6133 217.205 -3.91276 217.205 -203.509 -173.893 -3.91276 -173.893 -113.581 GPRESSURE: 40441500 15.1627 311.209 -15.0615 155.975 -200.157 -178.623 84.8578 -131.388 6.71813 PRESSAVG: 40441500 -22.2053 37.9778 19.7985 37.9778 -12.543 87.5742 19.7985 87.5742 16.4315 GPRESSAVG: 40441500 -22.1504 40.1073 19.0709 34.9177 -11.6549 87.4291 18.6744 86.7536 15.5569 TIMING: 40441500 CPU: 16244.3, 0.00925953/step Wall: 16244.3, 0.00925953/step, 24.5853 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40441500 1891.0927 10376.0941 6927.0819 89.1202 -80972.3334 262.3673 0.0000 0.0000 24351.3442 -37075.2330 309.4601 -61426.5773 -36902.8922 309.7915 -85.8255 -59.4253 350748.4703 -6.1056 -6.0828 PRESSURE: 40442000 380.738 102.91 -65.2708 102.91 -98.7758 33.8944 -65.2708 33.8944 -704.247 GPRESSURE: 40442000 378.197 125.257 -76.2072 104.515 -83.2997 -22.8869 -42.5994 69.915 -620.552 PRESSAVG: 40442000 49.2077 -1.11443 -35.2366 -1.11443 -48.7629 17.4518 -35.2366 17.4518 -0.786233 GPRESSAVG: 40442000 49.5167 -0.329474 -33.1557 -0.22498 -51.7914 18.671 -36.4333 17.1094 -1.04555 TIMING: 40442000 CPU: 16249, 0.00922937/step Wall: 16249, 0.00922937/step, 24.504 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40442000 1893.7358 10271.5645 6898.3986 82.8053 -81424.5535 527.8606 0.0000 0.0000 24592.0337 -37158.1551 312.5188 -61750.1888 -36977.2497 309.9116 -140.7615 -108.5515 351053.1080 -0.1138 -1.1068 PRESSURE: 40442500 -408.022 -148.793 -35.8189 -148.793 35.5719 91.0803 -35.8189 91.0803 -308.648 GPRESSURE: 40442500 -361.849 -205.486 -8.33813 -5.34966 68.0015 227.665 92.2693 -160.89 -303.025 PRESSAVG: 40442500 -1.43924 19.7937 -0.372935 19.7937 -38.7266 13.3123 -0.372935 13.3123 -13.0008 GPRESSAVG: 40442500 -0.195611 19.2324 -0.943595 18.7774 -39.583 13.9331 -0.82261 13.1462 -12.9916 TIMING: 40442500 CPU: 16253.5, 0.00919191/step Wall: 16253.5, 0.00919191/step, 24.4033 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40442500 1885.0337 10380.1528 6906.1951 96.8111 -81664.4688 754.4923 0.0000 0.0000 24295.7602 -37346.0237 308.7537 -61641.7839 -37161.7099 309.3775 -227.0329 -198.9575 351271.2875 -17.7222 -17.5901 LDB: ============= START OF LOAD BALANCING ============== 16256 LDB: ============== END OF LOAD BALANCING =============== 16256 LDB: =============== DONE WITH MIGRATION ================ 16256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16256.4 LDB: Largest compute 1140 load 0.042326 is 12.9% of average load 0.327986 LDB: Average compute 0.011215 is 3.4% of average load 0.327986 LDB: TIME 16256.4 LOAD: AVG 0.327986 MAX 0.357657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16256.4 LOAD: AVG 0.327986 MAX 0.357657 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16256.4 LOAD: AVG 0.327986 MAX 0.345544 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16256.4 LDB: =============== DONE WITH MIGRATION ================ 16256.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40443000 50.3613 -164.562 -31.2988 -164.562 409.854 -140.058 -31.2988 -140.058 -277.549 GPRESSURE: 40443000 186.596 -158.809 30.5215 -165.179 241.221 -104.281 -209.01 -199.602 -170.424 PRESSAVG: 40443000 -10.0203 4.03119 31.6575 4.03119 -8.28456 -22.6258 31.6575 -22.6258 10.6175 GPRESSAVG: 40443000 -12.3423 5.47112 30.5045 4.22505 -8.12121 -22.8717 35.281 -21.2466 11.2227 TIMING: 40443000 CPU: 16258.2, 0.00929747/step Wall: 16258.2, 0.00929747/step, 24.6822 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40443000 1879.3435 10282.0551 6934.1438 92.3331 -81626.6522 770.2708 0.0000 0.0000 24287.8785 -37380.6273 308.6535 -61668.5059 -37190.8213 307.5765 60.8886 85.7977 350722.1598 -2.5624 -3.0803 PRESSURE: 40443500 -35.1606 85.5796 -206.994 85.5796 384.813 -178.688 -206.994 -178.688 78.5867 GPRESSURE: 40443500 88.7846 62.1867 -122.382 1.67009 305.502 14.256 -295.596 -132.785 100.843 PRESSAVG: 40443500 -10.1296 4.07965 7.07591 4.07965 -5.97545 11.5568 7.07591 11.5568 -1.4719 GPRESSAVG: 40443500 -12.0762 4.07753 9.46835 4.61572 -6.77159 13.5427 5.37094 11.756 -0.143962 TIMING: 40443500 CPU: 16262.8, 0.00927899/step Wall: 16262.8, 0.00927899/step, 24.6319 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40443500 1855.2626 10431.2435 6940.6575 77.1434 -81591.8143 605.0917 0.0000 0.0000 24437.5570 -37244.8585 310.5557 -61682.4156 -37065.6167 308.8552 142.7464 165.0429 351077.5916 -5.8590 -6.3306 PRESSURE: 40444000 118.012 64.6853 275.731 64.6853 -48.0405 254.419 275.731 254.419 -414.746 GPRESSURE: 40444000 34.5221 58.8528 74.2043 78.641 81.7842 353.102 92.2545 152.66 -425.081 PRESSAVG: 40444000 39.7233 13.8595 42.3268 13.8595 -10.1743 17.2103 42.3268 17.2103 -28.3802 GPRESSAVG: 40444000 40.7526 13.555 44.0799 13.4694 -10.1452 16.897 42.6744 15.1157 -27.643 TIMING: 40444000 CPU: 16267.5, 0.00940792/step Wall: 16267.5, 0.00940792/step, 24.9728 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40444000 1920.4759 10429.5195 6946.6780 85.1101 -81533.8176 556.5171 0.0000 0.0000 24506.0124 -37089.5046 311.4256 -61595.5170 -36908.8572 309.7365 -114.9251 -102.9249 350019.8068 0.3896 0.9881 LDB: ============= START OF LOAD BALANCING ============== 16270.9 LDB: ============== END OF LOAD BALANCING =============== 16270.9 LDB: =============== DONE WITH MIGRATION ================ 16270.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16271.3 LDB: Largest compute 3310 load 0.041509 is 12.6% of average load 0.328229 LDB: Average compute 0.011228 is 3.4% of average load 0.328229 LDB: TIME 16271.3 LOAD: AVG 0.328229 MAX 0.354133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16271.3 LOAD: AVG 0.328229 MAX 0.354133 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16271.3 LOAD: AVG 0.328229 MAX 0.34529 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16271.3 LDB: =============== DONE WITH MIGRATION ================ 16271.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40444500 199.869 -334.659 198.143 -334.659 -50.0124 347.17 198.143 347.17 231.991 GPRESSURE: 40444500 122.508 -149.511 399.822 -81.2192 135.987 258.201 184.906 367.206 269.274 PRESSAVG: 40444500 21.5652 -10.0914 27.3722 -10.0914 8.46357 -33.1034 27.3722 -33.1034 -3.2933 GPRESSAVG: 40444500 20.6609 -10.2927 28.2517 -10.3641 9.12631 -33.5889 28.3572 -33.6225 -3.77865 TIMING: 40444500 CPU: 16272.2, 0.009336/step Wall: 16272.2, 0.009336/step, 24.7806 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40444500 1928.5611 10329.2738 6953.9885 97.9584 -81414.5367 686.4054 0.0000 0.0000 24464.4483 -36953.9013 310.8974 -61418.3496 -36781.4128 310.2967 127.2825 175.9228 352135.5026 8.9118 8.6695 WRITING COORDINATES TO DCD FILE AT STEP 40445000 WRITING COORDINATES TO RESTART FILE AT STEP 40445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40445000 9.4785 324.769 156.921 324.769 382.352 140.344 156.921 140.344 -301.689 GPRESSURE: 40445000 -20.712 357.341 -115.309 285.773 374.32 -110.289 110.639 -189.892 -133.093 PRESSAVG: 40445000 40.192 -20.6815 -38.8742 -20.6815 12.5497 37.6625 -38.8742 37.6625 -3.83948 GPRESSAVG: 40445000 38.9161 -18.3521 -39.4418 -19.7554 14.0187 35.667 -38.3213 37.1683 -4.84425 TIMING: 40445000 CPU: 16276.8, 0.00926191/step Wall: 16276.8, 0.00926191/step, 24.5827 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40445000 1878.9668 10303.9814 6992.6219 94.5329 -81244.0401 593.8835 0.0000 0.0000 24485.4966 -36894.5570 311.1649 -61380.0536 -36716.2762 311.3779 30.0472 73.5051 351109.5152 16.3007 16.0302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40445000 PRESSURE: 40445500 81.7545 -131.136 128.939 -131.136 -456.498 259.944 128.939 259.944 -235.056 GPRESSURE: 40445500 -18.57 -29.5066 -76.8354 -170.543 -248.694 148.812 105.176 213.468 -257.777 PRESSAVG: 40445500 26.9952 3.58625 -6.29862 3.58625 -25.277 38.1048 -6.29862 38.1048 4.83562 GPRESSAVG: 40445500 27.3909 3.28888 -6.89293 2.96059 -26.9342 37.818 -6.47843 38.7021 5.9359 TIMING: 40445500 CPU: 16281.5, 0.00934669/step Wall: 16281.5, 0.00934669/step, 24.8064 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40445500 1913.5405 10469.9236 6950.6282 85.3659 -81143.3428 410.4073 0.0000 0.0000 24556.6654 -36756.8120 312.0693 -61313.4774 -36573.1710 311.5150 -203.2667 -175.0137 351065.2337 2.1846 2.1309 LDB: ============= START OF LOAD BALANCING ============== 16285.8 LDB: ============== END OF LOAD BALANCING =============== 16285.8 LDB: =============== DONE WITH MIGRATION ================ 16285.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16286.2 LDB: Largest compute 1140 load 0.043118 is 13.1% of average load 0.328152 LDB: Average compute 0.011203 is 3.4% of average load 0.328152 LDB: TIME 16286.2 LOAD: AVG 0.328152 MAX 0.35679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16286.2 LOAD: AVG 0.328152 MAX 0.35679 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16286.2 LOAD: AVG 0.328152 MAX 0.345037 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16286.2 LDB: =============== DONE WITH MIGRATION ================ 16286.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40446000 178.684 -103.765 34.7591 -103.765 -388.461 -80.2658 34.7591 -80.2658 -772.699 GPRESSURE: 40446000 53.1699 -76.0137 111.351 -55.3969 -400.252 -139.52 100.06 126.894 -622.38 PRESSAVG: 40446000 16.1671 -20.9654 23.1693 -20.9654 -41.7504 31.8256 23.1693 31.8256 0.802199 GPRESSAVG: 40446000 15.1669 -20.1201 23.7879 -21.3133 -41.4987 32.574 22.6802 32.0958 1.46826 TIMING: 40446000 CPU: 16286.2, 0.00935662/step Wall: 16286.2, 0.00935661/step, 24.8314 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40446000 1878.0876 10599.5906 6850.3666 93.2995 -81002.2680 340.6318 0.0000 0.0000 24183.4218 -37056.8702 307.3261 -61240.2920 -36878.8110 310.7053 -327.4918 -323.1539 351973.8079 -8.2604 -8.2879 PRESSURE: 40446500 -332.645 259.119 24.7211 259.119 -151.986 252.215 24.7211 252.215 400.211 GPRESSURE: 40446500 -262.246 192.834 36.0472 385.28 -127.305 220.933 -95.3683 62.225 327.641 PRESSAVG: 40446500 -40.5146 -15.7865 25.0073 -15.7865 18.1963 -4.52055 25.0073 -4.52055 -11.3969 GPRESSAVG: 40446500 -39.0935 -17.2311 25.6241 -16.4508 19.4694 -4.60992 23.3069 -3.8492 -12.9011 TIMING: 40446500 CPU: 16290.9, 0.00936892/step Wall: 16290.9, 0.00936892/step, 24.8628 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40446500 1897.8904 10422.3089 6925.9246 93.3044 -81484.9890 549.2955 0.0000 0.0000 24255.4312 -37340.8339 308.2412 -61596.2651 -37159.7984 309.4441 -28.1398 -20.6365 348894.6859 -11.2384 -10.8417 PRESSURE: 40447000 208.173 -197.407 70.5331 -197.407 -110.046 292.757 70.5331 292.757 -68.1451 GPRESSURE: 40447000 100.272 -300.496 -1.45897 -85.2618 -1.9602 237.766 135.595 236.679 -71.3126 PRESSAVG: 40447000 -43.799 56.4675 -3.5697 56.4675 28.2685 50.052 -3.5697 50.052 3.86497 GPRESSAVG: 40447000 -46.0371 56.3958 -4.13134 56.1074 27.9033 50.146 -3.28909 48.3234 4.51123 TIMING: 40447000 CPU: 16295.6, 0.00938386/step Wall: 16295.6, 0.00938386/step, 24.9011 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40447000 1922.5744 10405.1029 6915.5276 78.5576 -81456.9066 488.8109 0.0000 0.0000 24372.1354 -37274.1977 309.7243 -61646.3331 -37100.7759 308.6402 9.9938 8.9996 349771.1256 -3.8885 -4.5409 LDB: ============= START OF LOAD BALANCING ============== 16300.8 LDB: ============== END OF LOAD BALANCING =============== 16300.8 LDB: =============== DONE WITH MIGRATION ================ 16300.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16301.2 LDB: Largest compute 1184 load 0.041348 is 12.5% of average load 0.329793 LDB: Average compute 0.011285 is 3.4% of average load 0.329793 LDB: TIME 16301.2 LOAD: AVG 0.329793 MAX 0.350891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16301.2 LOAD: AVG 0.329793 MAX 0.350891 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16301.2 LOAD: AVG 0.329793 MAX 0.347649 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16301.2 LDB: =============== DONE WITH MIGRATION ================ 16301.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40447500 265.947 -17.4414 -78.2379 -17.4414 902.148 -137.914 -78.2379 -137.914 353.004 GPRESSURE: 40447500 349.527 34.631 -15.4487 3.26884 882.139 -42.7862 35.2735 -60.5596 324.922 PRESSAVG: 40447500 1.29607 19.8535 23.1975 19.8535 41.6653 -43.222 23.1975 -43.222 25.3174 GPRESSAVG: 40447500 0.615285 16.8969 23.2286 20.0397 43.3274 -44.0081 21.7112 -46.8006 24.9668 TIMING: 40447500 CPU: 16300.2, 0.00936261/step Wall: 16300.2, 0.00936261/step, 24.8434 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40447500 1844.4527 10414.8933 6896.7609 97.3054 -81472.4249 619.4301 0.0000 0.0000 24295.8218 -37303.7608 308.7545 -61599.5826 -37126.4203 309.7452 507.0328 518.8625 349350.3654 22.7596 22.9698 PRESSURE: 40448000 -399.471 -176.509 137.722 -176.509 208.033 298.624 137.722 298.624 240.22 GPRESSURE: 40448000 -367.989 -72.4459 84.0669 -253.199 193.711 159.833 73.9298 230.174 262.242 PRESSAVG: 40448000 -8.7489 61.5895 27.2676 61.5895 13.8009 -21.7394 27.2676 -21.7394 2.75267 GPRESSAVG: 40448000 -9.00427 60.5774 25.4567 61.3872 13.0792 -21.4833 30.7042 -22.5282 3.45452 TIMING: 40448000 CPU: 16304.9, 0.00932642/step Wall: 16304.9, 0.00932642/step, 24.7461 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40448000 1861.3567 10429.1787 6843.5626 84.7517 -81490.1063 557.2079 0.0000 0.0000 24352.3169 -37361.7318 309.4724 -61714.0487 -37183.8987 309.5690 16.2604 29.3217 350194.0228 2.6016 2.5098 PRESSURE: 40448500 -1.07281 58.1349 -210.548 58.1349 552.364 -118.093 -210.548 -118.093 580.061 GPRESSURE: 40448500 51.1537 112.676 -41.457 -19.9179 629.424 -73.6796 -196.43 -68.3549 470.987 PRESSAVG: 40448500 -38.8147 37.2442 50.3625 37.2442 35.5232 25.6359 50.3625 25.6359 22.1337 GPRESSAVG: 40448500 -39.8966 36.8816 50.7889 36.6877 34.7978 25.5417 50.308 25.9637 20.422 TIMING: 40448500 CPU: 16309.6, 0.00932556/step Wall: 16309.6, 0.00932556/step, 24.7425 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40448500 1875.2930 10309.4659 6949.5963 84.0711 -81409.4292 693.3913 0.0000 0.0000 24346.6025 -37151.0091 309.3998 -61497.6116 -36973.0303 308.8492 377.1174 383.8548 350082.5901 6.2807 5.1077 LDB: ============= START OF LOAD BALANCING ============== 16315.8 LDB: ============== END OF LOAD BALANCING =============== 16315.8 LDB: =============== DONE WITH MIGRATION ================ 16315.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16316.1 LDB: Largest compute 1140 load 0.043315 is 13.1% of average load 0.330699 LDB: Average compute 0.011277 is 3.4% of average load 0.330699 LDB: TIME 16316.1 LOAD: AVG 0.330699 MAX 0.363621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16316.1 LOAD: AVG 0.330699 MAX 0.363621 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16316.1 LOAD: AVG 0.330699 MAX 0.348412 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16316.1 LDB: =============== DONE WITH MIGRATION ================ 16316.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40449000 207.855 -169.43 79.3247 -169.43 72.3054 11.6408 79.3247 11.6408 -176.296 GPRESSURE: 40449000 250.651 -31.2973 222.406 -108.211 159.654 -24.8183 147.371 -61.6814 -190.641 PRESSAVG: 40449000 -65.9319 53.0105 39.2844 53.0105 88.3985 41.1509 39.2844 41.1509 -2.95812 GPRESSAVG: 40449000 -65.0873 54.7226 39.4143 51.7107 88.4318 39.6403 38.9389 39.914 -2.759 TIMING: 40449000 CPU: 16314.2, 0.00934062/step Wall: 16314.2, 0.00934062/step, 24.7812 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40449000 1934.4181 10497.2672 6895.2641 90.1290 -81847.1513 895.0276 0.0000 0.0000 24188.1802 -37346.8652 307.3865 -61535.0454 -37167.9677 309.6521 34.6216 73.2214 349466.5420 6.5028 6.8618 PRESSURE: 40449500 132.854 -45.0791 197.437 -45.0791 769.359 103.026 197.437 103.026 99.1381 GPRESSURE: 40449500 255.389 -98.3553 377.026 28.469 751.281 96.834 194.353 133.46 30.6795 PRESSAVG: 40449500 -78.6761 67.055 31.5193 67.055 52.6381 -4.4388 31.5193 -4.4388 7.5355 GPRESSAVG: 40449500 -78.2087 67.3548 33.8455 65.2326 52.2293 -3.42137 29.875 -6.20206 7.7547 TIMING: 40449500 CPU: 16318.9, 0.00929999/step Wall: 16318.9, 0.00929999/step, 24.6721 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40449500 1842.3016 10387.1048 6926.7920 83.3326 -81627.9561 805.9081 0.0000 0.0000 24274.0183 -37308.4987 308.4774 -61582.5170 -37125.5083 309.3301 333.7835 345.7831 350086.9148 -6.1675 -6.0749 WRITING COORDINATES TO DCD FILE AT STEP 40450000 WRITING COORDINATES TO RESTART FILE AT STEP 40450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40450000 -483.254 369.386 -58.8716 369.386 -618.211 114.739 -58.8716 114.739 -282.142 GPRESSURE: 40450000 -503.268 281.352 -72.0225 273.562 -555.868 197.097 -95.5561 -98.081 -294.169 PRESSAVG: 40450000 -26.5006 16.9186 -27.2144 16.9186 8.22672 45.0136 -27.2144 45.0136 26.0059 GPRESSAVG: 40450000 -27.2111 15.9024 -27.2745 17.7555 8.17932 43.244 -27.1867 44.1077 26.2179 TIMING: 40450000 CPU: 16323.6, 0.00934167/step Wall: 16323.6, 0.00934167/step, 24.7814 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40450000 1884.3602 10416.8761 6898.5757 88.7798 -81440.9440 515.1682 0.0000 0.0000 24664.2158 -36972.9682 313.4361 -61637.1840 -36781.3623 310.4608 -461.2024 -451.1015 350896.4938 2.5774 2.3954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40450000 PRESSURE: 40450500 -594.057 282.64 -141.757 282.64 83.8704 -111.594 -141.757 -111.594 -88.7361 GPRESSURE: 40450500 -440.981 264.33 -153.107 269.061 -7.64123 -196.329 15.791 -101.695 -95.5487 PRESSAVG: 40450500 -75.0347 -11.7999 -13.7626 -11.7999 30.9819 48.39 -13.7626 48.39 11.1728 GPRESSAVG: 40450500 -75.1342 -14.1093 -13.5954 -10.1001 31.8208 48.7054 -12.1414 48.3657 12.5499 TIMING: 40450500 CPU: 16328.2, 0.00932826/step Wall: 16328.2, 0.00932826/step, 24.7445 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40450500 1989.0882 10521.4530 6924.4455 98.6018 -81444.3892 609.2825 0.0000 0.0000 24476.3272 -36825.1909 311.0484 -61301.5181 -36659.3944 311.0564 -199.6410 -181.3904 351030.2700 -10.9600 -10.2545 LDB: ============= START OF LOAD BALANCING ============== 16330.7 LDB: ============== END OF LOAD BALANCING =============== 16330.7 LDB: =============== DONE WITH MIGRATION ================ 16330.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16331.1 LDB: Largest compute 1184 load 0.042476 is 12.9% of average load 0.329470 LDB: Average compute 0.011259 is 3.4% of average load 0.329470 LDB: TIME 16331.1 LOAD: AVG 0.32947 MAX 0.356828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16331.1 LOAD: AVG 0.32947 MAX 0.356828 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16331.1 LOAD: AVG 0.32947 MAX 0.347352 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16331.1 LDB: =============== DONE WITH MIGRATION ================ 16331.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40451000 53.1643 -53.6846 15.9792 -53.6846 -643.939 129.827 15.9792 129.827 -34.7209 GPRESSURE: 40451000 -26.3877 163.005 155.382 -180.201 -494.847 191.973 -124.598 -41.868 66.4209 PRESSAVG: 40451000 -29.0859 6.8384 2.56391 6.8384 51.3814 23.3547 2.56391 23.3547 9.2804 GPRESSAVG: 40451000 -27.7829 9.14197 3.71358 7.39992 50.8774 24.0605 3.65455 24.4876 9.54068 TIMING: 40451000 CPU: 16332.9, 0.00932103/step Wall: 16332.9, 0.00932103/step, 24.724 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40451000 1983.8209 10469.0024 6927.1465 85.0994 -81238.3019 395.0870 0.0000 0.0000 24455.6674 -36922.4784 310.7858 -61378.1458 -36747.0363 311.2229 -208.4986 -151.6046 350511.0861 10.5253 10.8784 PRESSURE: 40451500 909.414 -280.821 -70.036 -280.821 174.025 83.4873 -70.036 83.4873 -105.409 GPRESSURE: 40451500 763.981 -274.627 -90.93 -259.442 168.946 72.6372 -34.7696 196.87 125.534 PRESSAVG: 40451500 -60.7786 -5.71113 1.34383 -5.71113 4.64953 17.2632 1.34383 17.2632 -9.69668 GPRESSAVG: 40451500 -60.637 -5.55937 1.34987 -6.68505 4.82082 18.2959 2.4284 16.9807 -9.35158 TIMING: 40451500 CPU: 16337.6, 0.00935329/step Wall: 16337.6, 0.00935329/step, 24.8083 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40451500 1938.8833 10539.5363 6897.1473 84.7570 -81611.1073 790.5854 0.0000 0.0000 24367.9613 -36992.2368 309.6712 -61360.1981 -36815.0791 310.2846 326.0098 352.8201 350965.0296 -21.9419 -21.7226 PRESSURE: 40452000 369.147 -39.3586 -184.741 -39.3586 -539.601 -26.6645 -184.741 -26.6645 -398.831 GPRESSURE: 40452000 165.017 -52.0772 -143.008 -82.4693 -240.653 23.2087 -223.871 -126.507 -345.628 PRESSAVG: 40452000 10.841 3.36455 41.9548 3.36455 77.0433 -2.33953 41.9548 -2.33953 -10.4044 GPRESSAVG: 40452000 8.97624 1.71903 41.8513 2.94055 78.6036 -2.38905 43.7871 -2.83026 -9.70286 TIMING: 40452000 CPU: 16342.2, 0.00932579/step Wall: 16342.2, 0.00932579/step, 24.7341 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40452000 1901.7678 10424.5366 6878.1891 106.6877 -81487.8426 599.4069 0.0000 0.0000 24554.8463 -37022.4081 312.0462 -61577.2545 -36839.9304 311.0095 -189.7618 -140.4210 351038.7541 25.8266 25.9590 LDB: ============= START OF LOAD BALANCING ============== 16345.6 LDB: ============== END OF LOAD BALANCING =============== 16345.6 LDB: =============== DONE WITH MIGRATION ================ 16345.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16346 LDB: Largest compute 3309 load 0.045543 is 13.9% of average load 0.328017 LDB: Average compute 0.011246 is 3.4% of average load 0.328017 LDB: TIME 16346 LOAD: AVG 0.328017 MAX 0.358805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16346 LOAD: AVG 0.328017 MAX 0.358805 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16346 LOAD: AVG 0.328017 MAX 0.345339 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16346 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16346 PRESSURE: 40452500 -279.42 -50.4042 212.79 -50.4042 -584.816 389.862 212.79 389.862 -658.946 GPRESSURE: 40452500 -340.723 -52.1099 75.1108 -135.376 -496.179 338.628 80.9921 350.939 -573.698 PRESSAVG: 40452500 -28.048 13.1201 35.4213 13.1201 5.13146 28.2906 35.4213 28.2906 -6.43337 GPRESSAVG: 40452500 -27.9052 12.9257 34.3107 14.1592 3.95183 26.7011 34.4292 29.4413 -5.85263 TIMING: 40452500 CPU: 16346.9, 0.00934539/step Wall: 16346.9, 0.00934539/step, 24.7848 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40452500 1921.7107 10436.0129 6871.5947 84.7538 -81272.8828 477.7988 0.0000 0.0000 24479.8694 -37001.1425 311.0934 -61481.0119 -36822.2472 310.7222 -507.7275 -470.2002 351072.5895 -9.7833 -9.9353 PRESSURE: 40453000 105.641 -40.4254 82.7568 -40.4254 -295.19 78.2903 82.7568 78.2903 213.21 GPRESSURE: 40453000 129.244 -41.8699 141.933 73.4663 -167.869 160.948 344.076 28.2779 90.4361 PRESSAVG: 40453000 29.1066 10.7605 50.7449 10.7605 70.6547 20.9021 50.7449 20.9021 1.16721 GPRESSAVG: 40453000 27.8947 10.3701 51.0244 10.0834 70.6141 20.5376 51.949 23.2023 1.73297 TIMING: 40453000 CPU: 16351.6, 0.0093334/step Wall: 16351.6, 0.0093334/step, 24.7517 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40453000 1825.0095 10400.3953 6915.3784 88.1317 -81308.7945 698.8262 0.0000 0.0000 24603.3689 -36777.6844 312.6628 -61381.0533 -36595.5144 311.2593 7.8868 17.2704 350684.7955 33.6429 33.4139 PRESSURE: 40453500 -196.295 1.60072 407.885 1.60072 -22.13 -8.14561 407.885 -8.14561 -146.539 GPRESSURE: 40453500 -215.174 131.95 476.941 14.4527 172.909 -94.5691 363.951 -195.471 -233.319 PRESSAVG: 40453500 -24.5966 55.4565 46.0169 55.4565 49.8204 -6.03567 46.0169 -6.03567 -5.78787 GPRESSAVG: 40453500 -23.7736 57.2467 47.0324 55.0653 51.1884 -5.62561 44.7349 -8.72043 -4.69063 TIMING: 40453500 CPU: 16356.2, 0.00931019/step Wall: 16356.2, 0.00931019/step, 24.6888 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40453500 1872.5933 10422.0863 6882.7292 82.0304 -81353.4061 582.8843 0.0000 0.0000 24118.4506 -37392.6320 306.5004 -61511.0826 -37219.8518 308.6481 -121.6547 -91.8616 350174.0008 6.4787 7.5747 LDB: ============= START OF LOAD BALANCING ============== 16360.6 LDB: ============== END OF LOAD BALANCING =============== 16360.6 LDB: =============== DONE WITH MIGRATION ================ 16360.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16360.9 LDB: Largest compute 3310 load 0.042427 is 12.9% of average load 0.329129 LDB: Average compute 0.011238 is 3.4% of average load 0.329129 LDB: TIME 16360.9 LOAD: AVG 0.329129 MAX 0.358135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16360.9 LOAD: AVG 0.329129 MAX 0.358135 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16360.9 LOAD: AVG 0.329129 MAX 0.346662 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16360.9 LDB: =============== DONE WITH MIGRATION ================ 16360.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40454000 188.454 168.736 -65.3069 168.736 -96.6105 -523.581 -65.3069 -523.581 -322.032 GPRESSURE: 40454000 251.299 390.379 -57.1349 126.105 -63.7248 -390.405 -107.236 -297.75 -351.056 PRESSAVG: 40454000 -21.9818 40.8944 37.6669 40.8944 -35.7245 -39.7646 37.6669 -39.7646 -4.59235 GPRESSAVG: 40454000 -21.8584 40.995 37.8743 38.68 -37.8162 -40.1848 37.4012 -40.8704 -4.86858 TIMING: 40454000 CPU: 16360.9, 0.0093593/step Wall: 16360.9, 0.0093593/step, 24.8178 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40454000 1854.5825 10446.9717 6878.8404 92.5218 -81327.0468 494.4536 0.0000 0.0000 24512.6391 -37047.0377 311.5098 -61559.6768 -36876.6573 309.1794 -76.7294 -54.4940 351078.8699 -20.7662 -21.5144 PRESSURE: 40454500 -187.331 33.1615 142.103 33.1615 -513.439 210.775 142.103 210.775 -649.385 GPRESSURE: 40454500 -54.958 100.46 108.238 47.4539 -433.876 238.882 247.659 399.649 -803.449 PRESSAVG: 40454500 -13.3609 66.3624 4.67302 66.3624 -30.5431 -6.17486 4.67302 -6.17486 1.28101 GPRESSAVG: 40454500 -13.3468 66.9886 3.95846 66.217 -29.406 -6.14783 6.44712 -7.31966 0.743826 TIMING: 40454500 CPU: 16365.6, 0.00930663/step Wall: 16365.6, 0.00930663/step, 24.6768 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40454500 1939.0757 10493.2568 6978.7383 105.8476 -81053.2931 405.1170 0.0000 0.0000 24252.3112 -36878.9465 308.2015 -61131.2577 -36707.9173 310.5870 -450.0519 -430.7609 352082.9483 -14.2076 -14.0030 WRITING COORDINATES TO DCD FILE AT STEP 40455000 WRITING COORDINATES TO RESTART FILE AT STEP 40455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40455000 707.143 30.8143 132.159 30.8143 233.747 134.417 132.159 134.417 328.574 GPRESSURE: 40455000 705.01 218.478 158.396 -143.096 202.664 135.767 222.663 64.7782 374.606 PRESSAVG: 40455000 -3.45558 6.26977 -4.16306 6.26977 31.7265 -5.83945 -4.16306 -5.83945 -10.0289 GPRESSAVG: 40455000 -5.75356 4.64402 -3.42381 6.20837 30.0269 -5.19579 -1.62741 -7.86328 -9.14379 TIMING: 40455000 CPU: 16370.2, 0.00932983/step Wall: 16370.2, 0.00932983/step, 24.737 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40455000 1883.2851 10435.9091 6896.3220 86.5009 -81756.4244 843.2155 0.0000 0.0000 24346.5552 -37264.6366 309.3992 -61611.1917 -37084.3843 309.6288 423.1548 427.4266 349984.0409 6.0807 5.0432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40455000 LDB: ============= START OF LOAD BALANCING ============== 16375.5 LDB: ============== END OF LOAD BALANCING =============== 16375.5 LDB: =============== DONE WITH MIGRATION ================ 16375.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16375.9 LDB: Largest compute 3083 load 0.041587 is 12.6% of average load 0.331182 LDB: Average compute 0.011251 is 3.4% of average load 0.331182 LDB: TIME 16375.9 LOAD: AVG 0.331182 MAX 0.360592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16375.9 LOAD: AVG 0.331182 MAX 0.360592 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16375.9 LOAD: AVG 0.331182 MAX 0.349143 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16375.9 LDB: =============== DONE WITH MIGRATION ================ 16375.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40455500 -194.727 -129.883 49.0208 -129.883 -160.21 -45.7695 49.0208 -45.7695 -650.759 GPRESSURE: 40455500 -183.707 32.2166 87.6843 -92.2528 -101.614 -36.2619 -61.3887 2.92879 -640.256 PRESSAVG: 40455500 16.5409 -9.84868 0.572845 -9.84868 -17.0244 -59.7065 0.572845 -59.7065 0.941771 GPRESSAVG: 40455500 17.5008 -9.91069 1.30669 -9.97565 -17.0256 -60.1318 2.91166 -60.2525 0.879438 TIMING: 40455500 CPU: 16374.9, 0.00935352/step Wall: 16374.9, 0.00935352/step, 24.7985 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40455500 1940.1522 10315.2030 6881.0339 87.7501 -81232.4968 411.9291 0.0000 0.0000 24371.3272 -37225.1013 309.7140 -61596.4285 -37049.2792 308.7174 -335.2319 -308.5258 350997.3238 0.1528 0.4515 PRESSURE: 40456000 -234.513 -179.069 141.615 -179.069 187.032 -112.284 141.615 -112.284 57.2026 GPRESSURE: 40456000 -298.412 -41.8037 325.025 -63.0363 318.243 -237.597 161.19 124.33 51.7169 PRESSAVG: 40456000 43.3445 36.1669 36.1115 36.1669 -47.9251 -36.1516 36.1115 -36.1516 -27.1527 GPRESSAVG: 40456000 41.7876 35.6611 36.3462 38.4435 -47.4314 -36.0996 36.6562 -38.0023 -26.6447 TIMING: 40456000 CPU: 16379.5, 0.0092439/step Wall: 16379.5, 0.0092439/step, 24.5066 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40456000 1900.2719 10423.7779 6925.1752 95.6318 -81518.7250 646.7965 0.0000 0.0000 24372.1688 -37154.9030 309.7247 -61527.0718 -36980.0962 308.9212 3.2405 23.8494 350848.2067 -10.5777 -10.7628 PRESSURE: 40456500 -804.31 142.204 -75.6055 142.204 -325.959 445.684 -75.6055 445.684 -807.52 GPRESSURE: 40456500 -750.876 53.3281 -26.5375 187.691 -314.642 423.913 -78.0634 355.447 -802.772 PRESSAVG: 40456500 2.75882 40.0615 -28.2455 40.0615 27.2208 121.051 -28.2455 121.051 12.1913 GPRESSAVG: 40456500 4.61022 39.9548 -28.2986 42.2332 27.2703 120.432 -29.5239 119.54 11.8158 TIMING: 40456500 CPU: 16384.1, 0.00924002/step Wall: 16384.1, 0.00924002/step, 24.495 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40456500 1934.3353 10431.3812 6885.7520 83.7244 -81322.2134 441.2316 0.0000 0.0000 24267.6110 -37278.1780 308.3960 -61545.7890 -37100.7446 309.3441 -645.9298 -622.7633 351742.8283 14.0570 14.5655 LDB: ============= START OF LOAD BALANCING ============== 16390.3 LDB: ============== END OF LOAD BALANCING =============== 16390.3 LDB: =============== DONE WITH MIGRATION ================ 16390.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16390.7 LDB: Largest compute 898 load 0.043097 is 13.0% of average load 0.330345 LDB: Average compute 0.011284 is 3.4% of average load 0.330345 LDB: TIME 16390.7 LOAD: AVG 0.330345 MAX 0.35708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16390.7 LOAD: AVG 0.330345 MAX 0.35708 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16390.7 LOAD: AVG 0.330345 MAX 0.347862 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16390.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16390.7 PRESSURE: 40457000 192.257 -183.804 7.63948 -183.804 -95.0575 145.373 7.63948 145.373 261.356 GPRESSURE: 40457000 152.434 2.90254 -56.7056 -75.117 -90.5645 47.57 49.4427 -44.8999 335.69 PRESSAVG: 40457000 53.18 -8.88207 25.3608 -8.88207 -84.3128 92.9605 25.3608 92.9605 -18.8284 GPRESSAVG: 40457000 53.0606 -8.25629 24.4926 -9.53671 -85.9843 91.4025 24.824 92.1487 -17.6349 TIMING: 40457000 CPU: 16388.8, 0.00935717/step Wall: 16388.8, 0.00935717/step, 24.8043 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40457000 1894.2443 10419.8395 6887.2517 92.9111 -81355.2936 533.1757 0.0000 0.0000 24273.1332 -37254.7381 308.4661 -61527.8712 -37078.7344 310.1996 119.5185 132.5198 349674.5877 -16.6537 -16.8529 PRESSURE: 40457500 -414.65 53.0335 430.293 53.0335 -154.466 143.742 430.293 143.742 364.778 GPRESSURE: 40457500 -335.99 209.424 422.836 42.2828 -108.521 274.697 243.7 255.966 296.009 PRESSAVG: 40457500 67.9971 -33.3921 43.204 -33.3921 1.18322 23.5844 43.204 23.5844 -9.14498 GPRESSAVG: 40457500 69.6143 -33.7949 44.3684 -33.4918 0.674717 21.7936 44.5022 25.2463 -10.8689 TIMING: 40457500 CPU: 16393.5, 0.00929907/step Wall: 16393.5, 0.00929907/step, 24.649 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40457500 1856.4943 10581.6721 6821.3931 95.0913 -81363.3711 467.4245 0.0000 0.0000 24368.1899 -37173.1060 309.6741 -61541.2959 -36999.3177 309.5105 -68.1127 -49.5008 350197.1243 20.0118 19.8067 PRESSURE: 40458000 391.674 55.3546 109.203 55.3546 404.37 183.922 109.203 183.922 534.597 GPRESSURE: 40458000 583.142 -19.0536 32.9977 143.623 433.451 156.8 49.156 263.759 372.454 PRESSAVG: 40458000 48.0327 -16.0594 -34.8868 -16.0594 -2.21578 9.90969 -34.8868 9.90969 20.5105 GPRESSAVG: 40458000 47.428 -17.2803 -34.9499 -15.9321 -1.92301 12.0375 -35.7492 9.4507 17.9885 TIMING: 40458000 CPU: 16398.2, 0.00936219/step Wall: 16398.2, 0.00936219/step, 24.815 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40458000 1874.3161 10516.1687 6861.6847 89.9496 -81433.3603 609.6285 0.0000 0.0000 24548.2896 -36933.3230 311.9629 -61481.6126 -36749.7300 310.4793 443.5468 463.0158 350401.9409 22.1091 21.1645 PRESSURE: 40458500 324.402 7.28887 -96.7957 7.28887 -48.0043 132.07 -96.7957 132.07 20.8441 GPRESSURE: 40458500 287.942 82.7759 -129.213 -34.3709 90.0646 139.632 19.4903 271.469 -37.0456 PRESSAVG: 40458500 44.1577 -20.7131 -18.4539 -20.7131 -18.2729 82.0531 -18.4539 82.0531 -21.5797 GPRESSAVG: 40458500 45.2048 -21.2033 -18.0008 -20.3662 -18.485 82.1839 -20.8163 83.3698 -21.3376 TIMING: 40458500 CPU: 16402.8, 0.00933053/step Wall: 16402.8, 0.00933053/step, 24.7298 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40458500 1888.8066 10443.7916 6934.2507 89.9143 -81419.2443 594.1227 0.0000 0.0000 24380.5185 -37087.8400 309.8308 -61468.3585 -36913.5406 311.1827 99.0807 113.6537 348450.9328 1.4350 1.7941 LDB: ============= START OF LOAD BALANCING ============== 16405.3 LDB: ============== END OF LOAD BALANCING =============== 16405.3 LDB: =============== DONE WITH MIGRATION ================ 16405.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16405.7 LDB: Largest compute 3084 load 0.040914 is 12.4% of average load 0.330210 LDB: Average compute 0.011283 is 3.4% of average load 0.330210 LDB: TIME 16405.7 LOAD: AVG 0.33021 MAX 0.356778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16405.7 LOAD: AVG 0.33021 MAX 0.356778 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16405.7 LOAD: AVG 0.33021 MAX 0.347961 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16405.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16405.7 PRESSURE: 40459000 -170.76 26.5452 121.808 26.5452 -397.424 -292.279 121.808 -292.279 -207.538 GPRESSURE: 40459000 -35.6774 19.1656 47.5898 -124.244 -490.536 -273.159 -117.85 -215.403 -185.752 PRESSAVG: 40459000 18.9299 26.8127 -43.9708 26.8127 -74.2848 44.376 -43.9708 44.376 -16.7851 GPRESSAVG: 40459000 18.772 26.1945 -45.1078 25.6512 -72.8571 44.32 -41.9079 43.883 -15.2103 TIMING: 40459000 CPU: 16407.5, 0.0092667/step Wall: 16407.5, 0.0092667/step, 24.5593 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40459000 1899.1312 10521.9753 6881.6777 83.9442 -80813.8045 174.1353 0.0000 0.0000 24529.7276 -36723.2132 311.7270 -61252.9409 -36550.1192 311.1943 -258.5741 -237.3216 351744.8287 -24.0467 -23.0985 PRESSURE: 40459500 576.622 -347 -135.992 -347 421.306 -47.0925 -135.992 -47.0925 358.362 GPRESSURE: 40459500 649.439 -272.818 -127.593 -444.477 384.369 -45.3885 -32.4789 -196.337 416.036 PRESSAVG: 40459500 50.3902 32.0863 -41.7307 32.0863 21.4518 -14.3902 -41.7307 -14.3902 18.2596 GPRESSAVG: 40459500 51.339 31.3447 -40.7737 32.8261 20.0832 -15.1326 -43.3653 -16.4423 19.1724 TIMING: 40459500 CPU: 16412.1, 0.00925642/step Wall: 16412.1, 0.00925642/step, 24.5308 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40459500 1914.7776 10492.1119 6939.5831 87.0471 -81593.8170 856.8679 0.0000 0.0000 24510.7946 -36792.6348 311.4864 -61303.4294 -36620.3884 311.9482 452.0966 483.2817 350241.7808 30.0339 30.1982 WRITING COORDINATES TO DCD FILE AT STEP 40460000 WRITING COORDINATES TO RESTART FILE AT STEP 40460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40460000 -195.031 21.1803 -111.868 21.1803 7.76159 406.973 -111.868 406.973 275.042 GPRESSURE: 40460000 -130.416 20.1019 -225.516 -53.1169 90.7693 412.233 -41.3815 151.694 230.546 PRESSAVG: 40460000 10.0312 -9.41435 -18.0883 -9.41435 -15.4129 21.004 -18.0883 21.004 -66.1876 GPRESSAVG: 40460000 11.1855 -8.77801 -19.2771 -9.80259 -15.0462 19.6818 -18.094 21.7362 -65.2193 TIMING: 40460000 CPU: 16416.7, 0.0093137/step Wall: 16416.7, 0.0093137/step, 24.6813 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40460000 1899.5554 10471.8009 6911.4674 83.0226 -81624.1907 735.5157 0.0000 0.0000 24377.7274 -37145.1013 309.7953 -61522.8287 -36973.0978 309.8283 29.2575 63.6330 350699.6087 -23.8564 -23.0267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40460000 LDB: ============= START OF LOAD BALANCING ============== 16420.1 LDB: ============== END OF LOAD BALANCING =============== 16420.1 LDB: =============== DONE WITH MIGRATION ================ 16420.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16420.5 LDB: Largest compute 454 load 0.040766 is 12.4% of average load 0.329696 LDB: Average compute 0.011263 is 3.4% of average load 0.329696 LDB: TIME 16420.5 LOAD: AVG 0.329696 MAX 0.353962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16420.5 LOAD: AVG 0.329696 MAX 0.353962 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16420.5 LOAD: AVG 0.329696 MAX 0.347533 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16420.5 LDB: =============== DONE WITH MIGRATION ================ 16420.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40460500 -328.927 76.6721 -208.557 76.6721 -19.5922 -384.544 -208.557 -384.544 -315.803 GPRESSURE: 40460500 -491.312 217.086 -209.907 166.344 203.109 -381.126 -22.4489 -300.516 -295.802 PRESSAVG: 40460500 -19.2897 26.061 24.1733 26.061 19.7629 14.2645 24.1733 14.2645 15.8786 GPRESSAVG: 40460500 -21.3246 25.0326 23.7914 27.502 19.6919 16.5166 24.4113 15.1284 16.517 TIMING: 40460500 CPU: 16421.4, 0.00933017/step Wall: 16421.4, 0.00933017/step, 24.7237 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40460500 1902.4545 10472.5460 6870.0153 86.9115 -81588.1744 714.4051 0.0000 0.0000 24265.7272 -37276.1149 308.3720 -61541.8420 -37094.2831 309.3170 -221.4407 -194.6687 350427.1676 5.4506 4.9614 PRESSURE: 40461000 67.5665 167.469 -266.191 167.469 -254.547 387.764 -266.191 387.764 26.2587 GPRESSURE: 40461000 25.3242 278.193 -125.871 79.5979 -264.203 302.969 -255.588 436.824 84.7041 PRESSAVG: 40461000 -18.147 49.1431 -62.7543 49.1431 -46.0347 46.6945 -62.7543 46.6945 -21.032 GPRESSAVG: 40461000 -15.8971 48.8083 -61.7686 48.1802 -47.0699 47.1305 -64.8339 48.6756 -23.0755 TIMING: 40461000 CPU: 16426.1, 0.00930318/step Wall: 16426.1, 0.00930318/step, 24.6508 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40461000 1887.7231 10532.4851 6948.4808 89.0352 -81255.2315 505.6827 0.0000 0.0000 24359.3458 -36932.4788 309.5617 -61291.8247 -36762.8299 310.1816 -53.5739 -51.3914 350892.3433 -28.4046 -28.6808 PRESSURE: 40461500 15.0725 148.452 41.4103 148.452 281.275 71.4697 41.4103 71.4697 95.3773 GPRESSURE: 40461500 -3.85774 214.527 154.869 36.2579 319.21 61.0957 122.68 56.7191 99.0767 PRESSAVG: 40461500 23.1276 55.124 -0.412352 55.124 -56.1598 59.7457 -0.412352 59.7457 7.68371 GPRESSAVG: 40461500 21.5262 55.4329 -1.80716 55.8767 -53.7975 58.3593 -0.760398 58.7025 5.26213 TIMING: 40461500 CPU: 16430.7, 0.00928107/step Wall: 16430.7, 0.00928107/step, 24.591 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40461500 1948.4584 10511.4224 6936.2830 99.1884 -81646.0504 846.0630 0.0000 0.0000 24410.0533 -36894.5818 310.2061 -61304.6351 -36720.1438 310.6141 130.5748 138.1431 350548.3225 -8.4495 -9.0031 LDB: ============= START OF LOAD BALANCING ============== 16435 LDB: ============== END OF LOAD BALANCING =============== 16435 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16435 LDB: ============= START OF LOAD BALANCING ============== 16435.4 LDB: Largest compute 1118 load 0.041346 is 12.5% of average load 0.330174 LDB: Average compute 0.011249 is 3.4% of average load 0.330174 LDB: TIME 16435.4 LOAD: AVG 0.330174 MAX 0.352687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16435.4 LOAD: AVG 0.330174 MAX 0.352687 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16435.4 LOAD: AVG 0.330174 MAX 0.347193 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16435.4 LDB: =============== DONE WITH MIGRATION ================ 16435.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40462000 -339.338 -284.535 189.551 -284.535 -204.709 -156.528 189.551 -156.528 -158.038 GPRESSURE: 40462000 -240.529 -216.181 63.5695 -233.532 -148.321 -56.7703 181.116 -220.771 -269.529 PRESSAVG: 40462000 -4.62093 41.4352 -36.4254 41.4352 -54.2824 30.7962 -36.4254 30.7962 7.76262 GPRESSAVG: 40462000 -3.44835 41.5932 -36.3192 41.828 -53.5044 31.8516 -38.8207 32.4869 6.87521 TIMING: 40462000 CPU: 16435.3, 0.00930805/step Wall: 16435.3, 0.00930805/step, 24.6612 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40462000 1960.3650 10470.1360 6903.0045 85.8486 -81571.4219 669.7624 0.0000 0.0000 24425.8861 -37056.4193 310.4073 -61482.3054 -36887.1225 310.1123 -234.0282 -219.4598 350091.4860 -17.0469 -16.6925 PRESSURE: 40462500 253.611 -24.3542 320.947 -24.3542 203.997 265.449 320.947 265.449 130.991 GPRESSURE: 40462500 221.597 -162.545 287.963 74.6538 240.272 205.321 215.568 378.386 210.935 PRESSAVG: 40462500 48.8464 44.781 4.85668 44.781 -11.9899 -17.4391 4.85668 -17.4391 8.19502 GPRESSAVG: 40462500 48.4529 42.9822 6.33526 44.6146 -12.306 -17.9031 4.3682 -19.8546 8.37311 TIMING: 40462500 CPU: 16440, 0.00928084/step Wall: 16440, 0.00928084/step, 24.5878 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40462500 1871.0284 10453.4547 6926.0328 78.7001 -81552.6574 657.2323 0.0000 0.0000 24312.1914 -37254.0177 308.9625 -61566.2091 -37073.1213 309.5659 196.1998 224.2681 349684.9362 15.0172 14.8400 PRESSURE: 40463000 685.033 -36.6122 166.503 -36.6122 -267.361 -49.7151 166.503 -49.7151 -190.651 GPRESSURE: 40463000 632.396 -35.0363 140.188 -1.96283 -121.855 -80.5734 256.991 -285.713 -205.22 PRESSAVG: 40463000 -2.59034 21.3583 -62.6378 21.3583 -31.8359 -54.1733 -62.6378 -54.1733 -11.8127 GPRESSAVG: 40463000 -0.611578 20.1225 -64.1877 20.4608 -32.7545 -53.7461 -61.8779 -54.2612 -11.229 TIMING: 40463000 CPU: 16444.6, 0.0092553/step Wall: 16444.6, 0.0092553/step, 24.5188 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40463000 1955.0041 10406.2121 6927.6047 93.5434 -81472.4547 641.7657 0.0000 0.0000 24398.1307 -37050.1940 310.0546 -61448.3247 -36862.0902 310.5369 75.6734 101.7740 349978.1248 -15.4130 -14.8650 LDB: ============= START OF LOAD BALANCING ============== 16449.9 LDB: ============== END OF LOAD BALANCING =============== 16449.9 LDB: =============== DONE WITH MIGRATION ================ 16449.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16450.2 LDB: Largest compute 1184 load 0.042812 is 13.0% of average load 0.329961 LDB: Average compute 0.011259 is 3.4% of average load 0.329961 LDB: TIME 16450.2 LOAD: AVG 0.329961 MAX 0.34968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16450.2 LOAD: AVG 0.329961 MAX 0.34968 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16450.2 LOAD: AVG 0.329961 MAX 0.347137 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16450.2 LDB: =============== DONE WITH MIGRATION ================ 16450.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40463500 222.434 -25.6246 -315.913 -25.6246 -497.152 672.889 -315.913 672.889 190.599 GPRESSURE: 40463500 237.095 44.2415 -177.341 92.8452 -421.409 497.277 -208.589 348.898 211.365 PRESSAVG: 40463500 60.0722 22.6523 -21.9866 22.6523 -77.9181 -0.397453 -21.9866 -0.397453 -3.59821 GPRESSAVG: 40463500 59.417 24.0154 -22.7789 22.8102 -77.0394 0.142086 -22.4817 -3.21876 -6.27263 TIMING: 40463500 CPU: 16449.3, 0.009281/step Wall: 16449.3, 0.009281/step, 24.5856 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40463500 1900.6734 10282.3304 6820.6928 100.6853 -81459.4349 648.5189 0.0000 0.0000 24405.4482 -37301.0858 310.1476 -61706.5340 -37116.5992 309.4723 -28.0395 9.0172 351394.6920 -7.1480 -7.9650 PRESSURE: 40464000 168.487 -219.122 -200.336 -219.122 -92.6435 -422.358 -200.336 -422.358 -4.89144 GPRESSURE: 40464000 380.936 -201.299 -225.867 -80.3765 -183.077 -286.632 -147.586 -489.706 -111.977 PRESSAVG: 40464000 25.1434 39.5298 -2.09609 39.5298 20.4555 -11.457 -2.09609 -11.457 9.37032 GPRESSAVG: 40464000 24.4079 38.2816 -3.67563 39.5717 20.1818 -11.8642 -0.766981 -12.1591 9.187 TIMING: 40464000 CPU: 16453.9, 0.00933888/step Wall: 16453.9, 0.00933888/step, 24.7377 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40464000 1914.4858 10457.7061 6867.2423 89.1510 -81544.4861 701.6217 0.0000 0.0000 24402.6217 -37111.6575 310.1117 -61514.2792 -36931.1485 309.0627 23.6506 28.6271 351383.2458 18.3231 17.9256 PRESSURE: 40464500 111.161 -47.3767 -385.564 -47.3767 76.2503 196.218 -385.564 196.218 455.195 GPRESSURE: 40464500 118.803 48.2383 -338.707 -251.213 127.19 36.9297 -332.482 120.097 433.754 PRESSAVG: 40464500 -17.0614 17.643 22.4644 17.643 34.5219 -12.2238 22.4644 -12.2238 5.71025 GPRESSAVG: 40464500 -17.0214 18.0815 22.8421 17.8149 33.8393 -11.5047 21.0505 -13.7293 6.77625 TIMING: 40464500 CPU: 16458.6, 0.00933066/step Wall: 16458.6, 0.00933066/step, 24.7146 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40464500 1862.4162 10268.1233 6940.8007 94.4539 -81245.7785 516.9350 0.0000 0.0000 24393.2920 -37169.7574 309.9931 -61563.0495 -36993.1338 309.6040 214.2021 226.5825 350641.6266 7.7236 7.8647 LDB: ============= START OF LOAD BALANCING ============== 16464.8 LDB: ============== END OF LOAD BALANCING =============== 16464.8 LDB: =============== DONE WITH MIGRATION ================ 16464.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16465.2 LDB: Largest compute 3084 load 0.040384 is 12.3% of average load 0.328647 LDB: Average compute 0.011238 is 3.4% of average load 0.328647 LDB: TIME 16465.2 LOAD: AVG 0.328647 MAX 0.352247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16465.2 LOAD: AVG 0.328647 MAX 0.352247 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16465.2 LOAD: AVG 0.328647 MAX 0.346335 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16465.2 LDB: =============== DONE WITH MIGRATION ================ 16465.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40465000 309.165 -302.158 -192.803 -302.158 251.858 -33.8939 -192.803 -33.8939 690.698 GPRESSURE: 40465000 361.608 -50.1869 -101.169 -428.362 264.159 108.834 -127.243 -125.338 627.597 PRESSAVG: 40465000 48.2557 -6.11262 17.2675 -6.11262 -4.36348 -41.7444 17.2675 -41.7444 -9.41128 GPRESSAVG: 40465000 47.0662 -6.93706 18.004 -4.65179 -3.89869 -42.0741 19.2791 -43.3589 -10.4175 TIMING: 40465000 CPU: 16463.3, 0.00935698/step Wall: 16463.3, 0.00935698/step, 24.783 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40465000 1930.3894 10443.8831 6893.4869 81.2670 -81685.5875 799.2324 0.0000 0.0000 24536.4771 -37000.8516 311.8127 -61537.3287 -36816.9442 310.6256 417.2403 417.7880 350544.0654 11.4936 10.9167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40465000 WRITING COORDINATES TO DCD FILE AT STEP 40465000 WRITING COORDINATES TO RESTART FILE AT STEP 40465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40465500 -538.195 114.338 -24.6185 114.338 -531.932 261.07 -24.6185 261.07 -994.991 GPRESSURE: 40465500 -486.512 224.965 24.3968 19.5505 -654.487 198.672 -176.294 41.3386 -899.67 PRESSAVG: 40465500 -0.562534 90.4914 1.77312 90.4914 -52.5755 36.6399 1.77312 36.6399 17.7834 GPRESSAVG: 40465500 0.458526 89.8606 2.36238 89.7696 -53.5532 36.6832 1.42604 34.9513 14.6989 TIMING: 40465500 CPU: 16467.9, 0.00928823/step Wall: 16467.9, 0.00928823/step, 24.5996 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40465500 1928.0213 10592.5824 6958.0210 90.1123 -81353.5898 461.7288 0.0000 0.0000 24335.1843 -36987.9396 309.2547 -61323.1239 -36817.1810 310.6992 -688.3725 -680.2233 352324.3772 -11.7849 -12.7986 PRESSURE: 40466000 -193.832 223.619 -178.493 223.619 -651.495 -410.889 -178.493 -410.889 -119.721 GPRESSURE: 40466000 -324.807 46.0368 -412.515 299.343 -531.044 -367.806 -135.146 -404.629 -43.6895 PRESSAVG: 40466000 21.1526 40.4319 -8.24428 40.4319 -32.1167 -23.5279 -8.24428 -23.5279 24.9207 GPRESSAVG: 40466000 21.2567 40.9258 -9.52315 38.9355 -30.4983 -23.1602 -7.63954 -22.5489 25.1184 TIMING: 40466000 CPU: 16472.6, 0.00932006/step Wall: 16472.6, 0.00932006/step, 24.6826 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40466000 1863.9624 10459.0859 6940.5362 85.6069 -81356.3749 689.1185 0.0000 0.0000 24471.2942 -36846.7708 310.9844 -61318.0650 -36678.5606 311.1738 -321.6827 -299.8469 352074.2718 4.6522 5.2922 PRESSURE: 40466500 0.553121 -392.824 -164.756 -392.824 300.424 -14.4612 -164.756 -14.4612 556.294 GPRESSURE: 40466500 171.132 -357.528 -276.667 -384.164 371.068 64.7566 -243.658 -25.1609 433.518 PRESSAVG: 40466500 55.8753 -65.9556 18.8282 -65.9556 -33.5968 68.8288 18.8282 68.8288 3.37496 GPRESSAVG: 40466500 55.1405 -65.595 19.8074 -64.6746 -33.8325 67.7931 19.8545 67.9139 2.86413 TIMING: 40466500 CPU: 16477.2, 0.00926288/step Wall: 16477.2, 0.00926288/step, 24.5299 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40466500 1878.1910 10441.0462 6895.9269 93.6460 -81313.0774 640.8703 0.0000 0.0000 24515.9678 -36847.4293 311.5521 -61363.3971 -36669.4517 310.6637 285.7572 325.2397 351496.6583 8.5512 8.0574 LDB: ============= START OF LOAD BALANCING ============== 16479.7 LDB: ============== END OF LOAD BALANCING =============== 16479.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16479.7 LDB: ============= START OF LOAD BALANCING ============== 16480 LDB: Largest compute 1118 load 0.040477 is 12.3% of average load 0.328943 LDB: Average compute 0.011222 is 3.4% of average load 0.328943 LDB: TIME 16480 LOAD: AVG 0.328943 MAX 0.353643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16480 LOAD: AVG 0.328943 MAX 0.353643 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16480 LOAD: AVG 0.328943 MAX 0.346655 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16480.1 LDB: =============== DONE WITH MIGRATION ================ 16480.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40467000 408.344 -160.228 -277.768 -160.228 179.964 93.93 -277.768 93.93 177.886 GPRESSURE: 40467000 411.539 -78.0833 -232.46 -179.465 229.939 178.555 -46.0671 212.604 99.2626 PRESSAVG: 40467000 4.98418 9.22862 -5.83425 9.22862 -18.8852 10.1907 -5.83425 10.1907 2.48441 GPRESSAVG: 40467000 8.07963 10.5971 -6.13967 7.73014 -19.413 10.0253 -6.57063 11.9233 0.299058 TIMING: 40467000 CPU: 16481.8, 0.00928438/step Wall: 16481.8, 0.00928438/step, 24.5856 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40467000 1888.8163 10471.7794 6892.1961 91.0415 -81423.1613 685.9029 0.0000 0.0000 24506.1634 -36887.2617 311.4275 -61393.4252 -36706.6733 311.3619 255.3983 246.9135 351186.1047 -3.8055 -3.6781 PRESSURE: 40467500 -246.599 -52.3601 196.334 -52.3601 -268.464 -71.3152 196.334 -71.3152 38.3372 GPRESSURE: 40467500 -240.427 185.813 190.503 97.8347 -179.3 -126.337 -28.3452 74.6508 9.75878 PRESSAVG: 40467500 -29.0826 42.5117 -76.8141 42.5117 -45.8754 -65.9126 -76.8141 -65.9126 6.94301 GPRESSAVG: 40467500 -30.9934 41.8701 -76.4629 42.8905 -45.4029 -65.9035 -77.0203 -64.098 7.38539 TIMING: 40467500 CPU: 16486.5, 0.00922987/step Wall: 16486.5, 0.00922987/step, 24.4399 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40467500 1885.9356 10425.6289 6898.3298 86.2301 -81423.6847 603.1117 0.0000 0.0000 24437.4299 -37087.0187 310.5540 -61524.4486 -36907.7072 311.2073 -158.9088 -136.6560 349895.0212 -22.6717 -23.0036 PRESSURE: 40468000 -343.343 -173.998 295.135 -173.998 -15.2668 51.3583 295.135 51.3583 402.204 GPRESSURE: 40468000 -147.85 -260.023 284.956 -301.48 -104.598 209.751 254.438 -74.0665 396.263 PRESSAVG: 40468000 16.7852 46.441 15.1341 46.441 -49.8387 -11.0867 15.1341 -11.0867 -8.81735 GPRESSAVG: 40468000 18.8097 44.4374 15.0313 47.4203 -51.8697 -12.1542 15.9379 -12.6807 -9.69765 TIMING: 40468000 CPU: 16491.1, 0.00923428/step Wall: 16491.1, 0.00923428/step, 24.4503 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40468000 1935.5669 10322.8822 6967.2402 98.3044 -81591.1256 745.8252 0.0000 0.0000 24665.3258 -36855.9810 313.4502 -61521.3067 -36679.0810 311.0682 14.5314 47.9384 349910.9687 -13.9569 -14.2525 LDB: ============= START OF LOAD BALANCING ============== 16494.5 LDB: ============== END OF LOAD BALANCING =============== 16494.5 LDB: =============== DONE WITH MIGRATION ================ 16494.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16494.8 LDB: Largest compute 1118 load 0.043867 is 13.3% of average load 0.328900 LDB: Average compute 0.011218 is 3.4% of average load 0.328900 LDB: TIME 16494.9 LOAD: AVG 0.3289 MAX 0.352947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16494.9 LOAD: AVG 0.3289 MAX 0.352947 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16494.9 LOAD: AVG 0.3289 MAX 0.346655 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16494.9 LDB: =============== DONE WITH MIGRATION ================ 16494.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40468500 -700.296 -415.575 -335.759 -415.575 -648.337 24.312 -335.759 24.312 219.296 GPRESSURE: 40468500 -665.506 -314.383 -296.857 -488.76 -548.643 10.2128 -278.459 17.6712 124.478 PRESSAVG: 40468500 16.7154 47.2617 -23.7728 47.2617 -10.1743 -44.5133 -23.7728 -44.5133 -7.91287 GPRESSAVG: 40468500 18.0011 47.1593 -22.758 47.5169 -10.0366 -44.5015 -23.9245 -44.473 -6.28759 TIMING: 40468500 CPU: 16495.7, 0.00928515/step Wall: 16495.7, 0.00928515/step, 24.5837 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40468500 1923.5729 10535.3768 6922.8874 96.6759 -81529.8682 662.3396 0.0000 0.0000 24445.9670 -36943.0486 310.6625 -61389.0156 -36764.2180 310.3046 -376.4456 -363.2238 350950.4292 -0.4573 0.5590 PRESSURE: 40469000 350.396 -109.253 -196.782 -109.253 346.701 49.303 -196.782 49.303 512.181 GPRESSURE: 40469000 391.701 90.3826 -257.125 -90.8725 311.869 51.9401 -302.492 99.7167 469.142 PRESSAVG: 40469000 51.2964 27.1505 11.6028 27.1505 -65.4889 -48.2562 11.6028 -48.2562 -9.76875 GPRESSAVG: 40469000 52.1226 26.9344 9.71724 26.839 -63.2616 -49.2563 12.5107 -49.1438 -10.7653 TIMING: 40469000 CPU: 16500.3, 0.00923165/step Wall: 16500.3, 0.00923165/step, 24.4408 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40469000 1923.7545 10592.9172 6907.8545 85.8142 -81708.8464 975.8039 0.0000 0.0000 24306.7632 -36915.9388 308.8935 -61222.7020 -36743.0027 310.7417 403.0929 390.9040 350571.6506 -7.9871 -7.3014 PRESSURE: 40469500 -23.7039 81.3145 325.278 81.3145 -40.0123 66.4129 325.278 66.4129 129.473 GPRESSURE: 40469500 77.7088 28.4873 459.266 -104.296 -158.433 -120.527 238.944 60.4198 260.627 PRESSAVG: 40469500 42.7483 17.1281 11.9458 17.1281 29.7391 -27.3506 11.9458 -27.3506 35.9445 GPRESSAVG: 40469500 42.7765 16.2292 13.0294 17.346 31.0044 -24.6228 12.4418 -25.6036 36.0319 TIMING: 40469500 CPU: 16504.9, 0.00919968/step Wall: 16504.9, 0.00919968/step, 24.3549 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40469500 1947.3123 10469.1395 6900.4118 85.7217 -81892.1052 983.9957 0.0000 0.0000 24617.7818 -36887.7424 312.8460 -61505.5242 -36712.8316 310.7837 21.9190 59.9677 351119.9939 36.1439 36.6042 LDB: ============= START OF LOAD BALANCING ============== 16509.2 LDB: ============== END OF LOAD BALANCING =============== 16509.2 LDB: =============== DONE WITH MIGRATION ================ 16509.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16509.6 LDB: Largest compute 3084 load 0.043134 is 13.1% of average load 0.328220 LDB: Average compute 0.011218 is 3.4% of average load 0.328220 LDB: TIME 16509.6 LOAD: AVG 0.32822 MAX 0.355994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16509.6 LOAD: AVG 0.32822 MAX 0.355994 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16509.6 LOAD: AVG 0.32822 MAX 0.345743 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16509.6 LDB: =============== DONE WITH MIGRATION ================ 16509.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40470000 WRITING COORDINATES TO RESTART FILE AT STEP 40470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40470000 172.401 -151.644 -148.042 -151.644 -591.065 -137.555 -148.042 -137.555 -18.4653 GPRESSURE: 40470000 148.448 -59.8737 81.1344 -345.309 -396.073 -66.1393 -61.5085 -174.061 -65.6837 PRESSAVG: 40470000 20.3439 36.5279 28.6584 36.5279 3.99134 47.5479 28.6584 47.5479 -10.1986 GPRESSAVG: 40470000 19.9254 35.8778 27.7401 36.5954 4.35972 47.8088 25.2791 46.511 -9.43774 TIMING: 40470000 CPU: 16509.6, 0.00927382/step Wall: 16509.6, 0.00927382/step, 24.5499 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40470000 1978.2692 10512.8115 6960.5802 103.3863 -81233.1358 506.8072 0.0000 0.0000 24458.0199 -36713.2614 310.8157 -61171.2813 -36534.6307 312.2882 -145.7097 -104.4363 351456.4007 4.7122 4.9491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40470000 PRESSURE: 40470500 43.7138 -51.1856 -31.6076 -51.1856 443.492 -227.437 -31.6076 -227.437 561.128 GPRESSURE: 40470500 21.8285 -46.4541 -38.7181 -176.429 536.832 -166.836 107.655 -111.74 585.067 PRESSAVG: 40470500 79.9738 50.256 3.13178 50.256 -55.2639 48.6168 3.13178 48.6168 -24.9415 GPRESSAVG: 40470500 78.76 48.8844 2.51423 49.1081 -54.2016 48.1169 3.85317 48.205 -24.9999 TIMING: 40470500 CPU: 16514.2, 0.00926231/step Wall: 16514.2, 0.00926231/step, 24.5181 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40470500 1956.3625 10480.0893 6894.9477 84.0122 -81482.6621 688.9250 0.0000 0.0000 24539.0604 -36839.2649 311.8456 -61378.3253 -36654.9079 313.1607 349.4448 381.2426 350169.4424 -0.0772 -0.1472 PRESSURE: 40471000 69.8356 -166.546 -70.4587 -166.546 244.4 100.166 -70.4587 100.166 381.862 GPRESSURE: 40471000 172.343 -12.556 -100.922 -74.1527 300.496 200.589 -245.819 13.0495 263.871 PRESSAVG: 40471000 18.9678 29.5148 1.99057 29.5148 24.0604 18.5617 1.99057 18.5617 -14.1482 GPRESSAVG: 40471000 20.68 28.7729 1.20809 27.7333 23.6505 15.0915 0.302367 18.858 -12.9916 TIMING: 40471000 CPU: 16518.8, 0.00925187/step Wall: 16518.8, 0.00925187/step, 24.4892 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40471000 1963.5799 10322.9223 6918.4477 84.8626 -81732.8096 907.7388 0.0000 0.0000 24596.0462 -36939.2121 312.5698 -61535.2583 -36751.9248 311.1419 232.0326 245.5698 350536.4928 9.6267 10.4463 LDB: ============= START OF LOAD BALANCING ============== 16524.1 LDB: ============== END OF LOAD BALANCING =============== 16524.1 LDB: =============== DONE WITH MIGRATION ================ 16524.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16524.5 LDB: Largest compute 920 load 0.041934 is 12.8% of average load 0.328575 LDB: Average compute 0.011236 is 3.4% of average load 0.328575 LDB: TIME 16524.5 LOAD: AVG 0.328575 MAX 0.366118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16524.5 LOAD: AVG 0.328575 MAX 0.366118 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16524.5 LOAD: AVG 0.328575 MAX 0.346217 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16524.5 LDB: =============== DONE WITH MIGRATION ================ 16524.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40471500 -88.5615 -37.1673 127.777 -37.1673 -43.4637 -58.7955 127.777 -58.7955 57.4403 GPRESSURE: 40471500 -31.1547 -138.278 37.8724 17.9963 -45.7892 158.261 188.483 -160.857 97.2773 PRESSAVG: 40471500 38.4847 -74.656 34.4628 -74.656 -17.8439 44.53 34.4628 44.53 11.5165 GPRESSAVG: 40471500 39.2544 -75.4076 35.1344 -72.0217 -20.1496 44.554 35.5392 41.377 11.9895 TIMING: 40471500 CPU: 16523.5, 0.00931809/step Wall: 16523.5, 0.00931809/step, 24.6632 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40471500 1914.2234 10484.5042 6927.1165 93.5360 -81356.9488 457.4398 0.0000 0.0000 24473.9542 -37006.1747 311.0182 -61480.1289 -36833.1420 311.2091 -24.8616 6.7778 350383.1571 10.7191 10.3648 PRESSURE: 40472000 -284.292 -98.7732 -115.783 -98.7732 529.373 94.6406 -115.783 94.6406 569.68 GPRESSURE: 40472000 -270.356 18.6206 -77.2519 -195.688 662.913 181.758 -185.9 43.2515 512.087 PRESSAVG: 40472000 28.0781 -12.9376 23.9007 -12.9376 -16.4663 73.6294 23.9007 73.6294 0.897574 GPRESSAVG: 40472000 27.7398 -12.9719 23.4781 -14.5577 -14.8942 72.3938 24.7001 73.2682 1.90132 TIMING: 40472000 CPU: 16528.1, 0.00930556/step Wall: 16528.1, 0.00930556/step, 24.6287 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40472000 1868.2155 10352.5498 6920.8808 101.1733 -81247.6564 435.7334 0.0000 0.0000 24520.0176 -37049.0860 311.6036 -61569.1036 -36866.7996 310.2499 271.5872 301.5481 350123.4636 4.1698 4.9156 PRESSURE: 40472500 111.477 41.0046 -114.019 41.0046 10.3163 64.8643 -114.019 64.8643 423.561 GPRESSURE: 40472500 75.7561 166.588 -131.625 -133.887 90.8298 103.67 -155.444 161.941 421.375 PRESSAVG: 40472500 64.447 13.0548 -28.932 13.0548 -57.5267 -53.4244 -28.932 -53.4244 -23.491 GPRESSAVG: 40472500 64.5547 14.06 -27.4872 13.8423 -58.8111 -53.7152 -29.6545 -52.0118 -22.1534 TIMING: 40472500 CPU: 16532.8, 0.00929931/step Wall: 16532.8, 0.00929931/step, 24.6109 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40472500 1874.3361 10338.5737 6928.8929 107.5114 -81526.2276 659.2011 0.0000 0.0000 24346.4684 -37271.2439 309.3981 -61617.7123 -37092.3649 309.7702 181.7848 195.9870 350007.3245 -5.5236 -5.4699 LDB: ============= START OF LOAD BALANCING ============== 16539 LDB: ============== END OF LOAD BALANCING =============== 16539 LDB: =============== DONE WITH MIGRATION ================ 16539 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16539.3 LDB: Largest compute 1030 load 0.040886 is 12.4% of average load 0.330104 LDB: Average compute 0.011272 is 3.4% of average load 0.330104 LDB: TIME 16539.4 LOAD: AVG 0.330104 MAX 0.360145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16539.4 LOAD: AVG 0.330104 MAX 0.360145 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16539.4 LOAD: AVG 0.330104 MAX 0.347154 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16539.4 LDB: =============== DONE WITH MIGRATION ================ 16539.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40473000 -162.175 -277.377 78.5057 -277.377 -518.494 -546.673 78.5057 -546.673 -116.776 GPRESSURE: 40473000 -59.9731 -81.8045 88.3587 -180.204 -434.146 -397.834 208.255 -297.631 -192.246 PRESSAVG: 40473000 -0.755208 -2.2222 29.1847 -2.2222 -14.2533 -11.3738 29.1847 -11.3738 -36.466 GPRESSAVG: 40473000 -0.763186 -1.5177 29.1896 -3.76722 -14.8171 -11.318 29.5166 -11.0957 -36.5263 TIMING: 40473000 CPU: 16537.5, 0.00933821/step Wall: 16537.5, 0.00933821/step, 24.7125 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40473000 1904.0453 10495.9111 6927.0272 86.2087 -81253.0952 411.5038 0.0000 0.0000 24313.9416 -37114.4575 308.9847 -61428.3991 -36935.9056 310.1160 -265.8149 -228.7883 350741.8325 -17.1582 -17.3689 PRESSURE: 40473500 38.0992 -109.461 -78.1416 -109.461 -220.313 -16.3389 -78.1416 -16.3389 0.18679 GPRESSURE: 40473500 129.277 -124.796 -50.8644 -201.512 -266.989 -19.043 -174.813 -22.74 55.9487 PRESSAVG: 40473500 58.7175 26.5171 3.61738 26.5171 -2.44412 8.1627 3.61738 8.1627 16.9892 GPRESSAVG: 40473500 60.2321 26.0864 5.99697 25.819 -1.72127 8.17525 4.52492 6.94076 17.2868 TIMING: 40473500 CPU: 16542.1, 0.00929707/step Wall: 16542.1, 0.00929707/step, 24.6024 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40473500 1919.2646 10430.3383 6926.4690 75.4317 -81465.1490 592.5949 0.0000 0.0000 24452.1802 -37068.8702 310.7415 -61521.0504 -36886.0364 311.2788 -60.6756 -27.2542 348359.4242 24.4208 25.2659 PRESSURE: 40474000 -363.878 67.2689 -288.04 67.2689 -578.822 477.521 -288.04 477.521 146.832 GPRESSURE: 40474000 -181.715 -30.4091 -380.835 233.422 -596.347 458.115 -275.992 195.106 23.2468 PRESSAVG: 40474000 38.4854 -12.3616 -21.5033 -12.3616 -55.6419 26.2515 -21.5033 26.2515 4.3883 GPRESSAVG: 40474000 37.9173 -13.5052 -23.0263 -11.177 -53.8429 26.8391 -22.0464 28.8692 2.83379 TIMING: 40474000 CPU: 16546.8, 0.00938413/step Wall: 16546.8, 0.00938412/step, 24.8314 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40474000 1930.6457 10410.8021 6913.2851 90.1609 -81602.4541 653.6382 0.0000 0.0000 24307.0275 -37296.8947 308.8969 -61603.9222 -37123.3685 310.0894 -265.2893 -251.6052 348985.0370 -4.2561 -4.3639 PRESSURE: 40474500 385.536 409.575 -146.97 409.575 514.806 195.382 -146.97 195.382 971.55 GPRESSURE: 40474500 594.862 350.314 -163.92 530.99 423.828 93.5543 -219.277 116.17 910.786 PRESSAVG: 40474500 75.6985 61.8406 -2.16017 61.8406 -48.2412 -22.2991 -2.16017 -22.2991 2.3661 GPRESSAVG: 40474500 75.2542 60.4571 0.212916 59.6665 -48.3693 -23.2359 -1.62309 -20.4363 5.06519 TIMING: 40474500 CPU: 16551.5, 0.00934468/step Wall: 16551.5, 0.00934468/step, 24.7258 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40474500 1818.2854 10419.3152 6878.7400 91.6401 -81581.1364 714.0923 0.0000 0.0000 24390.9495 -37268.1139 309.9634 -61659.0633 -37091.2928 309.8646 623.9639 643.1586 348957.6532 9.9411 10.6500 LDB: ============= START OF LOAD BALANCING ============== 16553.9 LDB: ============== END OF LOAD BALANCING =============== 16553.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16553.9 LDB: ============= START OF LOAD BALANCING ============== 16554.3 LDB: Largest compute 454 load 0.040974 is 12.4% of average load 0.329809 LDB: Average compute 0.011280 is 3.4% of average load 0.329809 LDB: TIME 16554.3 LOAD: AVG 0.329809 MAX 0.365199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16554.3 LOAD: AVG 0.329809 MAX 0.365199 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16554.3 LOAD: AVG 0.329809 MAX 0.347737 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16554.3 LDB: =============== DONE WITH MIGRATION ================ 16554.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40475000 WRITING COORDINATES TO RESTART FILE AT STEP 40475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40475000 -263.111 -21.3451 205.258 -21.3451 29.3826 113.896 205.258 113.896 167.312 GPRESSURE: 40475000 -282.626 -22.4749 91.7096 8.28576 4.35069 64.2154 109.704 -72.2117 258.548 PRESSAVG: 40475000 -17.229 42.7168 -6.25196 42.7168 1.01212 -7.95957 -6.25196 -7.95957 3.26876 GPRESSAVG: 40475000 -17.03 41.2729 -7.45249 41.8215 1.80269 -6.79556 -5.43035 -8.69042 1.26019 TIMING: 40475000 CPU: 16556.2, 0.00939101/step Wall: 16556.2, 0.00939101/step, 24.847 hours remaining, 3853.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40475000 1867.5759 10206.0598 6885.0928 83.4896 -81417.8904 601.3384 0.0000 0.0000 24308.9662 -37465.3676 308.9215 -61774.3338 -37285.4766 309.2344 -22.1386 -6.5758 349496.5600 -4.3160 -4.6557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40475000 PRESSURE: 40475500 -413.351 67.4941 -194.981 67.4941 -485.738 154.585 -194.981 154.585 -666.523 GPRESSURE: 40475500 -426.654 -100.287 -281.617 419.429 -495.05 190.334 -93.7671 -78.7161 -540.793 PRESSAVG: 40475500 -1.78184 90.1558 -3.93585 90.1558 24.8384 -17.4832 -3.93585 -17.4832 -3.22549 GPRESSAVG: 40475500 -2.14675 89.8726 -4.92409 90.7284 27.1085 -18.3957 -3.77759 -16.0097 -2.79417 TIMING: 40475500 CPU: 16560.8, 0.00929772/step Wall: 16560.8, 0.00929772/step, 24.5989 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40475500 1950.2049 10439.9031 6882.6225 90.6923 -81313.4740 472.0653 0.0000 0.0000 24198.4630 -37279.5229 307.5172 -61477.9859 -37107.0638 308.8079 -521.8706 -487.4991 350202.1891 6.6104 7.3892 PRESSURE: 40476000 -290.301 31.9611 78.1793 31.9611 -90.8545 322.441 78.1793 322.441 57.6363 GPRESSURE: 40476000 -255.105 -84.9071 151.272 -57.7912 -54.6476 212.997 225.437 242.827 1.56476 PRESSAVG: 40476000 -15.8052 26.2838 -54.1116 26.2838 29.7894 -32.3389 -54.1116 -32.3389 1.46949 GPRESSAVG: 40476000 -17.3959 27.4793 -54.8244 26.0654 31.6992 -31.9357 -54.5774 -31.8806 1.18923 TIMING: 40476000 CPU: 16565.5, 0.00932393/step Wall: 16565.5, 0.00932393/step, 24.667 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40476000 1900.5716 10472.2421 6865.7561 103.5084 -81368.4816 539.6741 0.0000 0.0000 24245.2568 -37241.4727 308.1119 -61486.7294 -37072.9675 309.4715 -107.8397 -102.7294 350810.3173 5.1512 5.1642 LDB: ============= START OF LOAD BALANCING ============== 16568.9 LDB: ============== END OF LOAD BALANCING =============== 16568.9 LDB: =============== DONE WITH MIGRATION ================ 16568.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16569.2 LDB: Largest compute 3083 load 0.042573 is 12.9% of average load 0.328765 LDB: Average compute 0.011252 is 3.4% of average load 0.328765 LDB: TIME 16569.2 LOAD: AVG 0.328765 MAX 0.352349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16569.2 LOAD: AVG 0.328765 MAX 0.352349 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16569.2 LOAD: AVG 0.328765 MAX 0.346645 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16569.2 LDB: =============== DONE WITH MIGRATION ================ 16569.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40476500 356.237 -77.7512 -28.8569 -77.7512 833.126 102.459 -28.8569 102.459 21.0415 GPRESSURE: 40476500 483.524 -122.798 10.6848 -102.466 876.241 179.192 -38.0396 173.357 32.9772 PRESSAVG: 40476500 -39.508 -20.2811 -0.592359 -20.2811 30.6096 -31.738 -0.592359 -31.738 -32.902 GPRESSAVG: 40476500 -38.8491 -19.3587 0.492443 -18.9025 30.0047 -33.4236 -1.41184 -32.2879 -32.3707 TIMING: 40476500 CPU: 16570.2, 0.00936299/step Wall: 16570.2, 0.00936299/step, 24.769 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40476500 1907.1201 10413.2088 6895.4210 92.2222 -81374.3355 677.9953 0.0000 0.0000 24315.8391 -37072.5290 309.0088 -61388.3681 -36897.5414 309.4480 403.4682 464.2474 348882.0029 -13.9335 -13.7384 PRESSURE: 40477000 -377.935 -211.327 133.809 -211.327 51.531 31.2736 133.809 31.2736 -126.741 GPRESSURE: 40477000 -293.514 -52.6155 262.09 -207.787 63.7027 -88.3687 -96.7569 8.65799 -147.873 PRESSAVG: 40477000 16.5906 -31.976 -36.2288 -31.976 44.2007 8.51596 -36.2288 8.51596 2.21637 GPRESSAVG: 40477000 17.1082 -31.0827 -37.948 -31.7807 43.2502 7.01634 -35.9108 6.31054 3.8633 TIMING: 40477000 CPU: 16574.9, 0.00939758/step Wall: 16574.9, 0.00939758/step, 24.8592 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40477000 1946.0669 10296.6871 6900.3824 95.8825 -81291.7464 447.2553 0.0000 0.0000 24381.6084 -37223.8638 309.8447 -61605.4722 -37045.4737 309.6014 -151.0484 -125.8947 349423.8512 21.0025 21.4072 PRESSURE: 40477500 516.506 117.353 -230.05 117.353 -379.815 69.5162 -230.05 69.5162 835.841 GPRESSURE: 40477500 480.209 150.124 -232.229 -38.9198 -102.748 18.1879 -106.421 170.266 659.049 PRESSAVG: 40477500 23.7358 -26.2933 -31.3411 -26.2933 -37.7806 -38.9099 -31.3411 -38.9099 -3.16944 GPRESSAVG: 40477500 23.095 -26.6319 -28.8176 -23.7937 -36.0008 -37.9733 -32.0967 -36.5087 -3.38968 TIMING: 40477500 CPU: 16579.5, 0.00931634/step Wall: 16579.5, 0.00931634/step, 24.643 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40477500 1898.5228 10505.1152 6854.3131 93.3791 -81651.4530 773.2006 0.0000 0.0000 24349.4783 -37177.4439 309.4363 -61526.9222 -37005.8376 310.5309 324.1774 345.5034 349388.8209 -5.7381 -5.4318 LDB: ============= START OF LOAD BALANCING ============== 16583.9 LDB: ============== END OF LOAD BALANCING =============== 16583.9 LDB: =============== DONE WITH MIGRATION ================ 16583.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16584.2 LDB: Largest compute 1030 load 0.043189 is 13.1% of average load 0.329674 LDB: Average compute 0.011261 is 3.4% of average load 0.329674 LDB: TIME 16584.2 LOAD: AVG 0.329674 MAX 0.355739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16584.2 LOAD: AVG 0.329674 MAX 0.355739 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16584.2 LOAD: AVG 0.329674 MAX 0.347508 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16584.2 LDB: =============== DONE WITH MIGRATION ================ 16584.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40478000 456.295 84.3934 -260.619 84.3934 203.468 -176.172 -260.619 -176.172 -519.315 GPRESSURE: 40478000 447.213 74.0458 -111.725 156.611 111.736 -192.461 -273.362 -118.351 -400.054 PRESSAVG: 40478000 4.56197 32.5229 -53.0439 32.5229 -78.134 -1.63309 -53.0439 -1.63309 -4.17681 GPRESSAVG: 40478000 3.36359 30.8789 -55.2655 34.2372 -79.4356 -1.74073 -53.8719 -2.50823 -3.78251 TIMING: 40478000 CPU: 16584.2, 0.00936483/step Wall: 16584.2, 0.00936483/step, 24.77 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40478000 1893.8564 10351.3087 6852.5973 94.0543 -81562.7563 647.4628 0.0000 0.0000 24395.6073 -37327.8695 310.0226 -61723.4768 -37158.8527 310.0523 46.8161 52.9649 349747.5563 -25.9163 -26.6182 PRESSURE: 40478500 24.624 -163.606 287.426 -163.606 300.117 118.669 287.426 118.669 147.066 GPRESSURE: 40478500 126.195 -274.213 206.459 -56.0587 320.672 270.15 138.813 92.8994 77.7115 PRESSAVG: 40478500 10.2906 54.6861 26.0192 54.6861 9.8788 -17.8784 26.0192 -17.8784 16.2814 GPRESSAVG: 40478500 11.5975 54.9618 26.3868 54.3734 8.93494 -16.5171 26.2307 -16.694 16.6395 TIMING: 40478500 CPU: 16588.9, 0.00933785/step Wall: 16588.9, 0.00933785/step, 24.6973 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40478500 1894.0754 10392.0054 6901.2961 95.5388 -81608.7051 589.5033 0.0000 0.0000 24383.9518 -37352.3343 309.8744 -61736.2861 -37173.8280 309.6322 157.2690 174.8597 349353.9632 12.1503 12.3907 PRESSURE: 40479000 -122.429 -97.3589 170.582 -97.3589 301.235 -242.653 170.582 -242.653 -166.126 GPRESSURE: 40479000 -165.789 -199.744 73.9161 -203.493 332.954 -196.317 336.21 -273.567 -44.7884 PRESSAVG: 40479000 6.64672 -12.1372 24.3728 -12.1372 -22.3369 -39.1775 24.3728 -39.1775 -4.4555 GPRESSAVG: 40479000 6.86476 -10.0067 22.8122 -14.168 -20.839 -38.955 26.0327 -39.8686 -4.17261 TIMING: 40479000 CPU: 16593.5, 0.00931117/step Wall: 16593.5, 0.00931117/step, 24.6254 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40479000 1919.8368 10394.2387 6861.4814 79.4750 -81609.3337 793.4661 0.0000 0.0000 24383.0542 -37177.7813 309.8630 -61560.8355 -37005.9261 309.6538 4.2267 40.7920 350739.5156 -6.7152 -6.0489 LDB: ============= START OF LOAD BALANCING ============== 16598.8 LDB: ============== END OF LOAD BALANCING =============== 16598.8 LDB: =============== DONE WITH MIGRATION ================ 16598.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16599.2 LDB: Largest compute 1338 load 0.043393 is 13.1% of average load 0.330420 LDB: Average compute 0.011305 is 3.4% of average load 0.330420 LDB: TIME 16599.2 LOAD: AVG 0.33042 MAX 0.351698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3853.39 MB LDB: TIME 16599.2 LOAD: AVG 0.33042 MAX 0.351698 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: TIME 16599.2 LOAD: AVG 0.33042 MAX 0.348239 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3853.39 MB LDB: ============== END OF LOAD BALANCING =============== 16599.2 LDB: =============== DONE WITH MIGRATION ================ 16599.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40479500 -207.492 -120.053 -97.9483 -120.053 -410.629 160.807 -97.9483 160.807 221.186 GPRESSURE: 40479500 -268.956 -232.054 -91.6101 43.4294 -157.438 98.3524 -153.114 157.333 157.964 PRESSAVG: 40479500 27.2672 -6.36311 -39.6478 -6.36311 -7.92227 -0.951341 -39.6478 -0.951341 -0.265169 GPRESSAVG: 40479500 26.733 -5.98336 -41.0575 -6.4494 -6.63331 -0.0644257 -38.5613 1.12458 -1.54197 TIMING: 40479500 CPU: 16598.2, 0.0093552/step Wall: 16598.2, 0.0093552/step, 24.7406 hours remaining, 3853.394531 MB of memory in use. ENERGY: 40479500 1929.4727 10471.2848 6952.0330 102.3885 -81337.2206 633.8563 0.0000 0.0000 24322.5087 -36925.6767 309.0936 -61248.1853 -36747.2308 310.0913 -132.3118 -89.4769 350972.6903 6.3599 6.1859 WRITING COORDINATES TO DCD FILE AT STEP 40480000 WRITING COORDINATES TO RESTART FILE AT STEP 40480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40480000 389.048 -122.459 117.146 -122.459 162.651 153.621 117.146 153.621 -122.165 GPRESSURE: 40480000 304.168 -95.05 113.556 -106.266 308.309 341.054 73.982 145.65 -176.683 PRESSAVG: 40480000 -17.3192 21.1918 -23.3641 21.1918 8.93804 70.7593 -23.3641 70.7593 -15.8881 GPRESSAVG: 40480000 -17.6643 20.162 -25.0306 23.4792 8.84773 70.2024 -25.6837 68.2571 -15.7228 TIMING: 40480000 CPU: 16602.9, 0.00935592/step Wall: 16602.9, 0.00935593/step, 24.7412 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40480000 1952.4795 10464.8903 6861.6786 82.3305 -81458.8029 615.8162 0.0000 0.0000 24364.2809 -37117.3270 309.6245 -61481.6079 -36932.6622 310.5859 143.1778 145.2650 350143.3778 -8.0898 -8.1798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40480000 PRESSURE: 40480500 -182.38 143.38 12.7265 143.38 -242.909 429.136 12.7265 429.136 160.393 GPRESSURE: 40480500 -169.64 -135.91 178.585 78.7145 -154.378 495.559 57.602 372.75 136.536 PRESSAVG: 40480500 4.45776 28.9585 12.9581 28.9585 14.6639 66.2335 12.9581 66.2335 -25.1872 GPRESSAVG: 40480500 5.38719 32.4676 14.4235 27.3088 16.056 65.0118 13.4119 66.833 -25.881 TIMING: 40480500 CPU: 16607.6, 0.00934775/step Wall: 16607.6, 0.00934775/step, 24.7183 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40480500 1919.8415 10464.3422 6854.0362 88.5325 -81384.7243 600.1581 0.0000 0.0000 24322.7978 -37135.0160 309.0973 -61457.8138 -36965.7001 309.3008 -88.2988 -62.4940 349422.1877 -2.0219 -1.4793 LDB: ============= START OF LOAD BALANCING ============== 16613.7 LDB: ============== END OF LOAD BALANCING =============== 16613.7 LDB: =============== DONE WITH MIGRATION ================ 16613.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16614.1 LDB: Largest compute 788 load 0.040903 is 12.4% of average load 0.329561 LDB: Average compute 0.011255 is 3.4% of average load 0.329561 LDB: TIME 16614.1 LOAD: AVG 0.329561 MAX 0.351259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16614.1 LOAD: AVG 0.329561 MAX 0.351259 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16614.1 LOAD: AVG 0.329561 MAX 0.347422 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16614.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16614.1 PRESSURE: 40481000 -322.799 -11.1946 522.485 -11.1946 224.711 -406.542 522.485 -406.542 185.455 GPRESSURE: 40481000 -311.883 -250.977 564.564 -58.3835 207.039 -292.2 407.334 -292.543 222.726 PRESSAVG: 40481000 -38.7915 1.01179 -39.2481 1.01179 16.4236 24.5994 -39.2481 24.5994 21.8701 GPRESSAVG: 40481000 -37.663 2.39432 -38.2662 1.71209 15.9503 25.0024 -39.2005 24.0593 22.839 TIMING: 40481000 CPU: 16612.2, 0.00933213/step Wall: 16612.2, 0.00933213/step, 24.6757 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40481000 1925.1651 10390.7312 6821.9877 99.9581 -81544.5016 705.8325 0.0000 0.0000 24344.8781 -37255.9487 309.3779 -61600.8268 -37081.5797 309.1331 29.1223 39.2938 349604.4190 -0.1659 0.3754 PRESSURE: 40481500 -504.009 288.127 -152.274 288.127 -56.3588 -119.244 -152.274 -119.244 -244.426 GPRESSURE: 40481500 -393.323 318.725 -39.6095 300.281 -148.197 -172.864 -39.1615 -41.9813 -217.424 PRESSAVG: 40481500 -20.2337 -37.6825 4.901 -37.6825 6.58443 13.5295 4.901 13.5295 -13.2433 GPRESSAVG: 40481500 -19.837 -36.769 3.44479 -37.2397 5.22358 14.4118 7.23509 13.713 -13.3355 TIMING: 40481500 CPU: 16616.9, 0.00930412/step Wall: 16616.9, 0.00930412/step, 24.6003 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40481500 1892.8186 10436.5385 6869.2118 89.4038 -81249.0006 442.8768 0.0000 0.0000 24297.9904 -37220.1607 308.7820 -61518.1511 -37041.0288 309.4877 -268.2646 -252.9813 351209.3765 -8.9642 -9.3163 PRESSURE: 40482000 -119.63 131.142 47.0896 131.142 289.805 5.45103 47.0896 5.45103 499.029 GPRESSURE: 40482000 -62.2394 102.34 81.0431 90.0137 301.1 111.871 -69.8816 95.9116 492.915 PRESSAVG: 40482000 0.92363 -30.3116 1.16837 -30.3116 0.313142 -9.49419 1.16837 -9.49419 11.479 GPRESSAVG: 40482000 2.85887 -31.0878 0.624011 -29.1809 0.481652 -9.46027 0.689635 -9.73071 13.15 TIMING: 40482000 CPU: 16621.5, 0.00931928/step Wall: 16621.5, 0.00931929/step, 24.6392 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40482000 1876.6088 10594.3719 6865.2824 83.1847 -81625.5686 641.3488 0.0000 0.0000 24285.3187 -37279.4533 308.6210 -61564.7720 -37103.2130 309.0106 223.0679 243.9255 349111.0454 4.2386 5.4969 PRESSURE: 40482500 -292.055 169.489 157.837 169.489 -173.658 233.646 157.837 233.646 -116.065 GPRESSURE: 40482500 -190.623 162.277 251.277 218.692 -233.353 157.546 127.86 371.305 -106.563 PRESSAVG: 40482500 17.9871 -21.9553 76.844 -21.9553 -2.30586 26.1297 76.844 26.1297 14.0813 GPRESSAVG: 40482500 17.3107 -21.8959 75.7217 -24.6951 -0.98255 25.1926 76.3041 26.6224 13.137 TIMING: 40482500 CPU: 16626.2, 0.00931652/step Wall: 16626.2, 0.00931652/step, 24.6306 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40482500 1899.7782 10444.4120 6834.7540 100.2177 -81626.8421 615.5238 0.0000 0.0000 24392.5157 -37339.6407 309.9833 -61732.1564 -37160.5735 308.9111 -193.9260 -176.8464 349273.6249 9.9209 9.8217 LDB: ============= START OF LOAD BALANCING ============== 16628.7 LDB: ============== END OF LOAD BALANCING =============== 16628.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16628.7 LDB: ============= START OF LOAD BALANCING ============== 16629 LDB: Largest compute 3084 load 0.041743 is 12.7% of average load 0.329572 LDB: Average compute 0.011261 is 3.4% of average load 0.329572 LDB: TIME 16629 LOAD: AVG 0.329572 MAX 0.350039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16629 LOAD: AVG 0.329572 MAX 0.350039 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16629 LOAD: AVG 0.329572 MAX 0.347052 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16629 LDB: =============== DONE WITH MIGRATION ================ 16629 Info: useSync: 1 useProxySync: 0 PRESSURE: 40483000 260.97 62.5415 324.643 62.5415 28.8147 -31.739 324.643 -31.739 -173.161 GPRESSURE: 40483000 299.507 172.317 433.874 288.655 -22.4495 99.0752 24.3357 15.432 -105.972 PRESSAVG: 40483000 24.3354 25.0839 34.1595 25.0839 -52.0435 24.5947 34.1595 24.5947 -40.0006 GPRESSAVG: 40483000 24.0802 24.3044 32.9879 26.2348 -51.4692 24.6808 34.6266 25.8449 -39.0613 TIMING: 40483000 CPU: 16630.8, 0.00931629/step Wall: 16630.8, 0.00931629/step, 24.6286 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40483000 1912.3914 10436.1060 6830.1902 93.6044 -81677.0557 470.8395 0.0000 0.0000 24348.9564 -37584.9677 309.4297 -61933.9242 -37400.5285 309.6967 38.8744 57.0283 347454.3205 -22.5696 -22.1501 PRESSURE: 40483500 -83.752 153.644 -31.4614 153.644 227.084 -248.499 -31.4614 -248.499 -98.5193 GPRESSURE: 40483500 -29.1022 48.1906 -14.5948 141.154 203.063 -178.514 -31.6713 -382.967 -83.47 PRESSAVG: 40483500 42.8905 23.7368 -16.9022 23.7368 -9.08822 15.3275 -16.9022 15.3275 -26.0688 GPRESSAVG: 40483500 42.0319 24.3702 -17.2222 24.3988 -8.58204 15.991 -17.1343 13.4271 -24.9358 TIMING: 40483500 CPU: 16635.5, 0.00931063/step Wall: 16635.5, 0.00931063/step, 24.6124 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40483500 1919.4780 10317.6073 6836.3638 90.4792 -81780.4152 792.9251 0.0000 0.0000 24437.7750 -37385.7867 310.5584 -61823.5617 -37206.6766 309.1599 14.9374 30.1636 349437.7298 2.5778 2.8380 PRESSURE: 40484000 -125.519 -37.391 -295.263 -37.391 -27.5135 -148.635 -295.263 -148.635 -47.4444 GPRESSURE: 40484000 -122.525 47.8085 -248.987 81.8582 -75.0727 -324.887 -143.252 -53.1691 105.66 PRESSAVG: 40484000 -52.1464 -26.625 -24.9866 -26.625 30.6927 11.4252 -24.9866 11.4252 5.77324 GPRESSAVG: 40484000 -50.0699 -25.6743 -25.0379 -25.8189 31.184 10.1943 -25.7072 11.8275 4.48839 TIMING: 40484000 CPU: 16640.2, 0.00930972/step Wall: 16640.2, 0.00930972/step, 24.6087 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40484000 1891.8087 10400.4604 6861.2276 91.7273 -81315.4951 462.8180 0.0000 0.0000 24374.9672 -37232.4860 309.7603 -61607.4531 -37069.8228 308.9514 -66.8257 -30.6459 349891.8035 -5.2268 -4.7992 LDB: ============= START OF LOAD BALANCING ============== 16643.5 LDB: ============== END OF LOAD BALANCING =============== 16643.5 LDB: =============== DONE WITH MIGRATION ================ 16643.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16643.9 LDB: Largest compute 1338 load 0.041018 is 12.5% of average load 0.328473 LDB: Average compute 0.011253 is 3.4% of average load 0.328473 LDB: TIME 16643.9 LOAD: AVG 0.328473 MAX 0.354844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16643.9 LOAD: AVG 0.328473 MAX 0.354844 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16643.9 LOAD: AVG 0.328473 MAX 0.346313 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16643.9 LDB: =============== DONE WITH MIGRATION ================ 16643.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40484500 -293.547 125.406 -10.1946 125.406 -250.246 -527.467 -10.1946 -527.467 1121.01 GPRESSURE: 40484500 -124.935 191.676 -139.751 198.72 -203.734 -482.421 -161.852 -349.871 966.127 PRESSAVG: 40484500 22.0367 -26.6491 25.0862 -26.6491 -5.08449 24.4335 25.0862 24.4335 -24.3009 GPRESSAVG: 40484500 21.3782 -28.849 26.4681 -26.3072 -5.27063 27.2731 25.4116 22.6953 -24.2527 TIMING: 40484500 CPU: 16644.8, 0.0092967/step Wall: 16644.8, 0.0092967/step, 24.573 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40484500 1898.3732 10572.6463 6878.0698 84.8924 -81622.6083 585.6344 0.0000 0.0000 24435.4598 -37167.5324 310.5290 -61602.9922 -37001.1104 309.3496 192.4050 212.4859 349344.9078 -2.4495 -2.7150 WRITING COORDINATES TO DCD FILE AT STEP 40485000 WRITING COORDINATES TO RESTART FILE AT STEP 40485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40485000 -291.682 -89.2774 -192.22 -89.2774 -315.476 114.72 -192.22 114.72 -751.884 GPRESSURE: 40485000 -271.617 -10.9453 -315.171 -189.419 -262.844 84.9178 -270.033 -83.124 -756.757 PRESSAVG: 40485000 32.1486 21.5899 14.0585 21.5899 -48.4006 -10.3211 14.0585 -10.3211 -4.57673 GPRESSAVG: 40485000 29.9575 21.4597 13.6932 21.2661 -49.5179 -10.1165 15.4876 -11.2766 -4.46415 TIMING: 40485000 CPU: 16649.5, 0.00932056/step Wall: 16649.5, 0.00932056/step, 24.6348 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40485000 1976.6329 10392.5764 6875.0408 90.9322 -81559.5017 461.1369 0.0000 0.0000 24311.5583 -37451.6241 308.9544 -61763.1825 -37272.7898 309.8886 -453.0138 -430.4062 349205.1358 -6.9429 -8.0082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40485000 PRESSURE: 40485500 378.854 27.4243 -101.279 27.4243 -449.321 -43.1705 -101.279 -43.1705 -93.4022 GPRESSURE: 40485500 253.811 50.0418 -307.116 -57.9596 -284.049 158.551 -251.213 -14.7491 -111.746 PRESSAVG: 40485500 -3.43134 -2.0202 -21.4391 -2.0202 37.6036 0.277409 -21.4391 0.277409 -26.8018 GPRESSAVG: 40485500 -1.61359 -2.31057 -21.763 -1.02121 38.0528 1.52979 -21.6583 0.207857 -26.5841 TIMING: 40485500 CPU: 16654.1, 0.00934334/step Wall: 16654.1, 0.00934334/step, 24.6937 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40485500 1912.1645 10412.2529 6871.3932 90.6187 -81565.8259 534.9553 0.0000 0.0000 24313.7022 -37430.7390 308.9817 -61744.4412 -37254.6122 308.7690 -54.6229 -47.3284 348315.3377 2.4568 3.2850 LDB: ============= START OF LOAD BALANCING ============== 16658.5 LDB: ============== END OF LOAD BALANCING =============== 16658.5 LDB: =============== DONE WITH MIGRATION ================ 16658.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16658.8 LDB: Largest compute 3310 load 0.040114 is 12.1% of average load 0.330963 LDB: Average compute 0.011296 is 3.4% of average load 0.330963 LDB: TIME 16658.8 LOAD: AVG 0.330963 MAX 0.363053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16658.9 LOAD: AVG 0.330963 MAX 0.363053 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16658.9 LOAD: AVG 0.330963 MAX 0.348945 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16658.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16658.9 PRESSURE: 40486000 172.724 -29.1799 -36.4581 -29.1799 293.868 287.391 -36.4581 287.391 94.5598 GPRESSURE: 40486000 101.592 -75.0732 123.938 72.2933 309.836 364.242 -164.276 275.422 206.386 PRESSAVG: 40486000 38.829 -12.2836 31.9993 -12.2836 0.386125 -9.64275 31.9993 -9.64275 -6.39791 GPRESSAVG: 40486000 37.1176 -13.2816 30.7675 -13.7398 1.01127 -9.62449 33.7092 -11.1773 -6.82521 TIMING: 40486000 CPU: 16658.8, 0.00937618/step Wall: 16658.8, 0.00937618/step, 24.7792 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40486000 1897.3814 10296.2068 6847.3778 92.0687 -81374.3873 585.0254 0.0000 0.0000 24172.8550 -37483.4722 307.1918 -61656.3272 -37307.3016 309.3883 187.0506 205.9379 350087.8034 10.9391 10.4345 PRESSURE: 40486500 398.184 -83.3452 -5.34317 -83.3452 229.851 -84.5988 -5.34317 -84.5988 -333.851 GPRESSURE: 40486500 441.895 -162.876 100.896 -86.451 220.133 -100.877 -11.9189 40.869 -368.438 PRESSAVG: 40486500 46.16 -15.0415 10.6218 -15.0415 -28.6097 -2.93345 10.6218 -2.93345 -24.7965 GPRESSAVG: 40486500 44.325 -17.0067 11.0196 -16.7542 -29.7026 -1.39175 9.24257 -3.20699 -24.6996 TIMING: 40486500 CPU: 16663.5, 0.00939979/step Wall: 16663.5, 0.00939979/step, 24.8402 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40486500 1948.8676 10342.5753 6874.1551 92.5283 -81509.9218 586.8547 0.0000 0.0000 24440.5000 -37224.4409 310.5931 -61664.9409 -37038.5625 308.9954 98.0613 97.8634 349871.0423 -2.4154 -3.3591 PRESSURE: 40487000 -189.291 -123.767 -8.92266 -123.767 -256.463 -183.007 -8.92266 -183.007 61.297 GPRESSURE: 40487000 -137.636 -110.9 -45.5 -49.1809 -299.064 -164.483 51.364 -249.022 72.2203 PRESSAVG: 40487000 56.3439 -34.249 -19.2921 -34.249 -27.1902 54.2918 -19.2921 54.2918 11.8943 GPRESSAVG: 40487000 54.9718 -34.276 -19.1489 -34.1161 -26.5436 56.3821 -18.9998 52.6916 10.2485 TIMING: 40487000 CPU: 16668.2, 0.0094113/step Wall: 16668.2, 0.0094113/step, 24.8694 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40487000 1873.8891 10305.6225 6873.3585 83.7341 -81273.9034 401.7090 0.0000 0.0000 24373.8763 -37361.7138 309.7464 -61735.5901 -37173.5005 309.4148 -128.1522 -121.4931 350509.4666 13.6827 12.8922 LDB: ============= START OF LOAD BALANCING ============== 16673.5 LDB: ============== END OF LOAD BALANCING =============== 16673.5 LDB: =============== DONE WITH MIGRATION ================ 16673.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16673.9 LDB: Largest compute 1030 load 0.040400 is 12.3% of average load 0.328844 LDB: Average compute 0.011251 is 3.4% of average load 0.328844 LDB: TIME 16673.9 LOAD: AVG 0.328844 MAX 0.366393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16673.9 LOAD: AVG 0.328844 MAX 0.366393 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16673.9 LOAD: AVG 0.328844 MAX 0.346431 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16673.9 LDB: =============== DONE WITH MIGRATION ================ 16673.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40487500 -437.155 462.605 28.7104 462.605 123.38 390.547 28.7104 390.547 -554.032 GPRESSURE: 40487500 -530.853 530.089 -0.0517255 170.677 126.318 374.101 73.7192 417.284 -450.293 PRESSAVG: 40487500 50.7875 -71.7882 0.735159 -71.7882 -44.627 3.04861 0.735159 3.04861 7.94669 GPRESSAVG: 40487500 50.2919 -71.5723 0.0533871 -72.3661 -44.5858 3.20837 -0.10379 3.81807 7.06029 TIMING: 40487500 CPU: 16672.9, 0.00937101/step Wall: 16672.9, 0.00937102/step, 24.7616 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40487500 1889.4151 10468.8225 6874.5102 103.8737 -81335.1917 590.4067 0.0000 0.0000 24361.2959 -37046.8675 309.5865 -61408.1635 -36868.7391 309.8388 -289.2692 -284.9429 351719.9184 4.7024 4.2555 PRESSURE: 40488000 85.2663 197.147 -63.3803 197.147 124.329 -80.6879 -63.3803 -80.6879 210.163 GPRESSURE: 40488000 95.7008 126.206 69.1792 434.386 143.849 -69.7593 -174.714 -51.9891 260.374 PRESSAVG: 40488000 28.2243 13.5572 -58.5065 13.5572 19.6921 65.5978 -58.5065 65.5978 14.6755 GPRESSAVG: 40488000 27.3084 12.8554 -59.1197 13.018 18.812 65.5449 -57.3054 66.1291 13.7799 TIMING: 40488000 CPU: 16677.6, 0.00936207/step Wall: 16677.6, 0.00936207/step, 24.7367 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40488000 1881.0617 10283.3451 6902.8036 88.6732 -81370.4827 591.4531 0.0000 0.0000 24422.4739 -37200.6721 310.3640 -61623.1460 -37026.1652 310.0300 139.9194 166.6410 350751.0046 20.8640 19.9668 PRESSURE: 40488500 448.562 205.38 -539.728 205.38 655.901 90.471 -539.728 90.471 61.3922 GPRESSURE: 40488500 490.746 77.258 -349.857 292.828 596.568 71.7723 -599.33 -12.2818 116.406 PRESSAVG: 40488500 33.4102 -6.52061 -3.53923 -6.52061 -43.923 13.692 -3.53923 13.692 2.46295 GPRESSAVG: 40488500 33.9511 -5.13783 -3.11816 -5.31688 -45.0479 13.5348 -3.44443 13.9383 4.98904 TIMING: 40488500 CPU: 16682.3, 0.00936002/step Wall: 16682.3, 0.00936001/step, 24.7299 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40488500 1907.4043 10441.7025 6872.5260 86.7148 -81459.9851 650.4065 0.0000 0.0000 24261.3427 -37239.8883 308.3163 -61501.2311 -37057.9820 310.2758 388.6183 401.2398 350442.1715 -2.6833 -2.0359 LDB: ============= START OF LOAD BALANCING ============== 16688.5 LDB: ============== END OF LOAD BALANCING =============== 16688.5 LDB: =============== DONE WITH MIGRATION ================ 16688.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16688.8 LDB: Largest compute 1338 load 0.041323 is 12.5% of average load 0.330178 LDB: Average compute 0.011275 is 3.4% of average load 0.330178 LDB: TIME 16688.9 LOAD: AVG 0.330178 MAX 0.357103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16688.9 LOAD: AVG 0.330178 MAX 0.357103 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16688.9 LOAD: AVG 0.330178 MAX 0.348 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16688.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16688.9 PRESSURE: 40489000 -733.532 -94.5826 -56.9584 -94.5826 -222.927 28.4919 -56.9584 28.4919 30.8156 GPRESSURE: 40489000 -646.233 -88.6047 -54.9298 -172.665 -230.265 20.0936 -7.01079 12.7696 62.0363 PRESSAVG: 40489000 39.9915 -18.6473 -29.7325 -18.6473 -27.8623 -41.0944 -29.7325 -41.0944 15.7861 GPRESSAVG: 40489000 39.5604 -19.0483 -28.8771 -19.3552 -28.8946 -41.0674 -29.5629 -40.4659 16.1228 TIMING: 40489000 CPU: 16687, 0.00935449/step Wall: 16687, 0.00935449/step, 24.7141 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40489000 1977.7362 10366.4438 6818.5297 84.7045 -81320.6834 482.1588 0.0000 0.0000 24068.8991 -37522.2113 305.8707 -61591.1104 -37344.2355 308.8733 -308.5476 -271.4872 350307.1949 9.3051 8.9295 PRESSURE: 40489500 -237.496 -214.31 -146.393 -214.31 1.88861 -65.8206 -146.393 -65.8206 122.158 GPRESSURE: 40489500 -149.698 -291.421 -100.562 -170.764 -31.0925 -113.256 -168.966 -62.4996 195.463 PRESSAVG: 40489500 2.42408 -9.78883 -14.0344 -9.78883 -14.303 -5.14512 -14.0344 -5.14512 -7.50617 GPRESSAVG: 40489500 4.41529 -11.9688 -14.7235 -10.0902 -15.5945 -7.05988 -14.467 -4.82973 -7.52672 TIMING: 40489500 CPU: 16691.6, 0.00930519/step Wall: 16691.6, 0.00930519/step, 24.5825 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40489500 1861.9002 10470.5220 6846.4256 87.0611 -81294.4764 473.1838 0.0000 0.0000 24313.0487 -37242.3351 308.9734 -61555.3838 -37064.8965 309.4822 -37.8166 4.8906 350210.7336 -6.4617 -6.2353 WRITING COORDINATES TO DCD FILE AT STEP 40490000 WRITING COORDINATES TO RESTART FILE AT STEP 40490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40490000 173.89 -206.068 54.294 -206.068 96.7901 -122.032 54.294 -122.032 790.296 GPRESSURE: 40490000 175.127 -150.863 56.0965 -69.2352 223.51 -135.248 27.2022 -129.131 758.623 PRESSAVG: 40490000 128.034 -71.9445 17.813 -71.9445 -98.8889 -38.7832 17.813 -38.7832 1.65401 GPRESSAVG: 40490000 126.473 -69.1977 18.5574 -71.4371 -97.1965 -35.9465 15.25 -39.8079 1.40704 TIMING: 40490000 CPU: 16696.3, 0.00935785/step Wall: 16696.3, 0.00935785/step, 24.7203 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40490000 1885.1822 10348.2165 6884.6010 88.6542 -81508.7946 765.4387 0.0000 0.0000 24239.5511 -37297.1509 308.0394 -61536.7020 -37126.9272 309.0406 353.6589 385.7533 350090.7974 10.2663 10.2279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40490000 PRESSURE: 40490500 -713.307 66.2001 226.864 66.2001 -212.615 81.5891 226.864 81.5891 -594.394 GPRESSURE: 40490500 -649.227 222.431 314.493 -6.02028 -316.649 8.5 244.131 -48.7802 -517.128 PRESSAVG: 40490500 22.3527 -6.02372 -48.8053 -6.02372 -61.6192 -24.1619 -48.8053 -24.1619 -17.7447 GPRESSAVG: 40490500 22.4046 -9.78836 -48.4008 -6.09128 -61.5349 -25.2701 -48.3216 -23.7911 -18.8654 TIMING: 40490500 CPU: 16701, 0.00939915/step Wall: 16701, 0.00939915/step, 24.8281 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40490500 1920.2646 10445.3406 6894.3019 100.4296 -81008.1559 310.4237 0.0000 0.0000 24327.5369 -37009.8586 309.1575 -61337.3956 -36833.9287 309.4801 -506.7718 -494.3349 350460.2464 -19.0037 -19.3319 LDB: ============= START OF LOAD BALANCING ============== 16703.5 LDB: ============== END OF LOAD BALANCING =============== 16703.5 LDB: =============== DONE WITH MIGRATION ================ 16703.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16703.8 LDB: Largest compute 282 load 0.040436 is 12.3% of average load 0.330082 LDB: Average compute 0.011271 is 3.4% of average load 0.330082 LDB: TIME 16703.8 LOAD: AVG 0.330082 MAX 0.360106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16703.8 LOAD: AVG 0.330082 MAX 0.360106 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16703.8 LOAD: AVG 0.330082 MAX 0.347911 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16703.8 LDB: =============== DONE WITH MIGRATION ================ 16703.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40491000 -241.739 63.3524 -411.881 63.3524 -14.895 -254.834 -411.881 -254.834 103.752 GPRESSURE: 40491000 -332.16 194.929 -232.851 60.391 69.6162 -319.778 -564.549 -280.219 151.182 PRESSAVG: 40491000 18.5375 -27.2192 -44.3868 -27.2192 16.5093 46.8175 -44.3868 46.8175 0.225657 GPRESSAVG: 40491000 19.1052 -24.2429 -43.4685 -26.8758 16.6301 46.7937 -43.8536 47.6028 -0.256078 TIMING: 40491000 CPU: 16705.7, 0.00933602/step Wall: 16705.7, 0.00933602/step, 24.6601 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40491000 1920.8200 10441.8405 6896.8229 97.3348 -81671.0405 728.1192 0.0000 0.0000 24378.0709 -37208.0323 309.7997 -61586.1032 -37025.9704 310.1882 -50.9607 -37.1207 350725.0866 11.7575 11.8264 PRESSURE: 40491500 -329.973 61.4182 -100.903 61.4182 -204.872 -289.075 -100.903 -289.075 -345.887 GPRESSURE: 40491500 -271.797 -20.9172 8.17227 -107.096 -171.808 -382.15 -243.671 -187.942 -398.734 PRESSAVG: 40491500 71.7402 -23.4241 -83.2095 -23.4241 -87.3227 -8.83546 -83.2095 -8.83546 -7.47371 GPRESSAVG: 40491500 71.2274 -25.8334 -81.359 -24.3134 -86.4197 -8.89441 -83.9304 -8.87094 -8.32973 TIMING: 40491500 CPU: 16710.3, 0.00933614/step Wall: 16710.3, 0.00933614/step, 24.6591 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40491500 1873.1190 10441.6361 6840.0101 93.1748 -81694.9961 655.9183 0.0000 0.0000 24456.5602 -37334.5775 310.7972 -61791.1378 -37140.4963 309.5807 -293.5771 -280.7796 350413.8689 -7.6854 -7.8407 PRESSURE: 40492000 231.38 493.769 77.1711 493.769 -229.293 495.249 77.1711 495.249 556.778 GPRESSURE: 40492000 195.183 541.351 -136.966 509.009 -30.9919 474.746 -162.224 349.867 480.791 PRESSAVG: 40492000 3.41091 -65.2353 -4.27433 -65.2353 -13.1378 -7.59218 -4.27433 -7.59218 -28.1886 GPRESSAVG: 40492000 4.95462 -64.057 -4.04748 -64.4192 -12.6591 -8.2276 -5.45063 -9.28556 -29.9179 TIMING: 40492000 CPU: 16715, 0.00940641/step Wall: 16715, 0.00940641/step, 24.8434 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40492000 1882.8412 10484.0189 6894.8809 87.0060 -81503.2258 693.7222 0.0000 0.0000 24444.4180 -37016.3385 310.6428 -61460.7566 -36831.4309 310.0691 186.2881 214.9940 350479.8003 -12.6385 -12.5408 LDB: ============= START OF LOAD BALANCING ============== 16718.4 LDB: ============== END OF LOAD BALANCING =============== 16718.4 LDB: =============== DONE WITH MIGRATION ================ 16718.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16718.8 LDB: Largest compute 3083 load 0.039996 is 12.2% of average load 0.328414 LDB: Average compute 0.011243 is 3.4% of average load 0.328414 LDB: TIME 16718.8 LOAD: AVG 0.328414 MAX 0.355524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16718.8 LOAD: AVG 0.328414 MAX 0.355524 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16718.8 LOAD: AVG 0.328414 MAX 0.346105 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16718.8 LDB: =============== DONE WITH MIGRATION ================ 16718.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40492500 -10.2773 -310.649 143.279 -310.649 160.844 -379.874 143.279 -379.874 -186.345 GPRESSURE: 40492500 -88.3212 -132.671 141.722 -247.283 117.252 -316.339 22.8981 -385.065 -69.498 PRESSAVG: 40492500 43.9969 -24.6077 19.0991 -24.6077 -35.7365 -5.91388 19.0991 -5.91388 15.6156 GPRESSAVG: 40492500 43.7552 -25.2023 19.2864 -23.0269 -33.455 -5.75332 19.9392 -4.13185 15.5198 TIMING: 40492500 CPU: 16719.7, 0.00931817/step Wall: 16719.7, 0.00931816/step, 24.609 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40492500 1884.3721 10492.4683 6801.4816 94.3207 -81639.1042 567.0405 0.0000 0.0000 24536.0547 -37263.3663 311.8074 -61799.4210 -37084.4858 310.4330 -11.9263 -13.5225 349187.1063 7.9587 8.6067 PRESSURE: 40493000 277.43 -96.8185 -138.869 -96.8185 -91.1862 233.823 -138.869 233.823 680.19 GPRESSURE: 40493000 431.389 -256.409 -9.62545 -292.16 -227.304 120.791 -129.947 171.642 762.843 PRESSAVG: 40493000 11.0741 -7.01365 72.4183 -7.01365 -61.141 -15.2187 72.4183 -15.2187 1.17888 GPRESSAVG: 40493000 14.4946 -6.48947 71.7755 -7.94498 -62.4781 -15.5438 71.8042 -16.5023 0.0247246 TIMING: 40493000 CPU: 16724.4, 0.00933447/step Wall: 16724.4, 0.00933447/step, 24.6508 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40493000 1888.5858 10537.9402 6858.5145 97.3183 -81730.4744 629.6528 0.0000 0.0000 24515.8122 -37202.6507 311.5501 -61718.4629 -37026.6835 310.1576 288.8115 322.3093 349304.1829 -16.2960 -15.9863 PRESSURE: 40493500 98.8878 -311.685 78.0178 -311.685 45.0007 -61.9632 78.0178 -61.9632 -563.213 GPRESSURE: 40493500 18.6282 -186.06 -29.144 -294.859 12.548 18.6937 92.7615 54.6139 -399.516 PRESSAVG: 40493500 53.4632 0.994915 10.4159 0.994915 -12.6249 -12.3918 10.4159 -12.3918 -5.72098 GPRESSAVG: 40493500 53.8358 0.783071 12.3039 1.38043 -14.2812 -13.3019 11.3852 -11.8762 -5.80063 TIMING: 40493500 CPU: 16729, 0.00934398/step Wall: 16729, 0.00934398/step, 24.6746 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40493500 1935.7357 10481.3797 6914.1777 92.6178 -81746.3724 654.9336 0.0000 0.0000 24265.7665 -37401.7612 308.3725 -61667.5278 -37223.9821 309.9618 -139.7747 -122.7798 349134.4259 11.7058 11.2513 LDB: ============= START OF LOAD BALANCING ============== 16733.4 LDB: ============== END OF LOAD BALANCING =============== 16733.4 LDB: =============== DONE WITH MIGRATION ================ 16733.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16733.7 LDB: Largest compute 166 load 0.042088 is 12.8% of average load 0.329860 LDB: Average compute 0.011256 is 3.4% of average load 0.329860 LDB: TIME 16733.7 LOAD: AVG 0.32986 MAX 0.35145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16733.7 LOAD: AVG 0.32986 MAX 0.35145 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16733.7 LOAD: AVG 0.32986 MAX 0.347708 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16733.7 LDB: =============== DONE WITH MIGRATION ================ 16733.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40494000 14.8759 118.736 143.397 118.736 397.461 -218.429 143.397 -218.429 73.8863 GPRESSURE: 40494000 84.2276 164.692 103.174 -26.5601 342.252 -297.765 24.3913 -36.7997 89.2097 PRESSAVG: 40494000 -8.68794 -23.4947 -0.493409 -23.4947 -10.6452 19.722 -0.493409 19.722 -2.62789 GPRESSAVG: 40494000 -9.89926 -22.7653 -1.17971 -23.99 -9.28937 20.5878 -0.0537595 20.6804 -0.779298 TIMING: 40494000 CPU: 16733.7, 0.00938257/step Wall: 16733.7, 0.00938257/step, 24.7752 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40494000 1924.3546 10389.8373 6841.0101 86.4463 -81369.8054 658.0751 0.0000 0.0000 24225.4082 -37244.6738 307.8596 -61470.0820 -37065.1937 309.9009 162.0745 171.8966 351443.3738 -7.3203 -6.6560 PRESSURE: 40494500 -945.072 146.876 207.548 146.876 -299.9 61.9795 207.548 61.9795 17.5186 GPRESSURE: 40494500 -785.892 42.7564 285.918 223.54 -205.853 3.52315 114.098 27.9051 -113.637 PRESSAVG: 40494500 -43.6899 -26.4202 48.2716 -26.4202 5.63127 24.1169 48.2716 24.1169 23.6448 GPRESSAVG: 40494500 -42.3963 -26.4298 47.9636 -26.4889 6.33335 23.9674 49.7278 25.3648 22.0302 TIMING: 40494500 CPU: 16738.4, 0.00936698/step Wall: 16738.4, 0.00936698/step, 24.7327 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40494500 1895.9639 10442.4339 6921.0700 93.1698 -81423.9952 489.7187 0.0000 0.0000 24466.9889 -37114.6500 310.9297 -61581.6390 -36939.7753 309.6717 -409.1510 -368.4606 350238.8044 -4.8046 -4.6776 WRITING COORDINATES TO DCD FILE AT STEP 40495000 WRITING COORDINATES TO RESTART FILE AT STEP 40495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40495000 172.022 -233.449 -91.1263 -233.449 683.218 6.81426 -91.1263 6.81426 814.445 GPRESSURE: 40495000 229.919 -350.723 -66.783 -304.463 583.414 -28.0434 23.3091 122.627 898.314 PRESSAVG: 40495000 -45.0417 19.8145 1.19339 19.8145 -2.45097 -7.17592 1.19339 -7.17592 -16.1402 GPRESSAVG: 40495000 -44.6857 20.7064 0.342502 19.0962 -3.59065 -8.08158 2.7622 -7.96905 -15.2291 TIMING: 40495000 CPU: 16743.1, 0.0093091/step Wall: 16743.1, 0.0093091/step, 24.5786 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40495000 1875.8311 10417.0036 6895.9325 93.8293 -81660.0351 737.6338 0.0000 0.0000 24404.3646 -37235.4402 310.1338 -61639.8048 -37053.4066 309.7827 556.5618 570.5490 350612.5804 -21.2109 -21.1685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40495000 LDB: ============= START OF LOAD BALANCING ============== 16748.3 LDB: ============== END OF LOAD BALANCING =============== 16748.3 LDB: =============== DONE WITH MIGRATION ================ 16748.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16748.7 LDB: Largest compute 3241 load 0.039237 is 11.9% of average load 0.329482 LDB: Average compute 0.011234 is 3.4% of average load 0.329482 LDB: TIME 16748.7 LOAD: AVG 0.329482 MAX 0.359265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16748.7 LOAD: AVG 0.329482 MAX 0.359265 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16748.7 LOAD: AVG 0.329482 MAX 0.346905 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16748.7 LDB: =============== DONE WITH MIGRATION ================ 16748.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40495500 611.341 150.111 30.8938 150.111 60.8314 -405.825 30.8938 -405.825 -331.193 GPRESSURE: 40495500 719.957 20.6709 -50.8961 86.4059 -69.5555 -461.424 103.629 -466.467 -228.392 PRESSAVG: 40495500 -3.85559 12.1282 55.6524 12.1282 26.4271 -2.66676 55.6524 -2.66676 -21.3201 GPRESSAVG: 40495500 -3.10163 13.107 55.6075 13.3372 27.3863 -3.5446 56.0202 -2.41645 -23.1926 TIMING: 40495500 CPU: 16747.7, 0.00931048/step Wall: 16747.7, 0.00931048/step, 24.581 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40495500 1956.1499 10298.6990 6877.6123 106.0123 -81504.4424 707.9443 0.0000 0.0000 24284.2803 -37273.7443 308.6078 -61558.0246 -37092.0030 309.3557 113.6597 140.6700 350618.3247 0.4171 0.3640 PRESSURE: 40496000 54.6521 -267.564 -336.486 -267.564 355.13 159.1 -336.486 159.1 270.794 GPRESSURE: 40496000 50.9642 -120.652 -378.527 -96.492 347.02 52.872 -101.059 116 306.369 PRESSAVG: 40496000 11.2604 -24.2752 -13.74 -24.2752 28.275 -10.4129 -13.74 -10.4129 -24.3431 GPRESSAVG: 40496000 11.7779 -25.962 -11.5865 -24.6466 26.5651 -8.25986 -16.3113 -11.7367 -24.6829 TIMING: 40496000 CPU: 16752.4, 0.00934692/step Wall: 16752.4, 0.00934692/step, 24.6759 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40496000 1885.7853 10432.0600 6885.0070 93.9142 -81394.4456 482.4460 0.0000 0.0000 24416.8396 -37198.3935 310.2924 -61615.2332 -37021.3735 309.6079 226.8585 234.7843 350534.7697 5.0641 4.5534 PRESSURE: 40496500 454.824 46.2219 407.819 46.2219 649.417 103.181 407.819 103.181 268.798 GPRESSURE: 40496500 468.289 106.452 425.717 120.001 644.137 219.521 332.006 -108.181 293.042 PRESSAVG: 40496500 6.35489 -36.687 51.9188 -36.687 0.0501557 34.1664 51.9188 34.1664 -17.186 GPRESSAVG: 40496500 6.87449 -36.2408 52.1063 -37.1859 -0.6273 34.1594 51.2905 34.9954 -17.0003 TIMING: 40496500 CPU: 16757.1, 0.00939757/step Wall: 16757.1, 0.00939757/step, 24.8083 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40496500 1860.3329 10440.6137 6832.3554 98.4528 -81399.3764 614.3760 0.0000 0.0000 24440.1341 -37113.1114 310.5884 -61553.2455 -36939.0578 310.9862 457.6797 468.4896 349582.9582 -3.5936 -3.5844 LDB: ============= START OF LOAD BALANCING ============== 16763.3 LDB: ============== END OF LOAD BALANCING =============== 16763.3 LDB: =============== DONE WITH MIGRATION ================ 16763.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16763.7 LDB: Largest compute 1030 load 0.039966 is 12.1% of average load 0.329183 LDB: Average compute 0.011239 is 3.4% of average load 0.329183 LDB: TIME 16763.7 LOAD: AVG 0.329183 MAX 0.349732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16763.7 LOAD: AVG 0.329183 MAX 0.349732 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16763.7 LOAD: AVG 0.329183 MAX 0.347032 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16763.7 LDB: =============== DONE WITH MIGRATION ================ 16763.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40497000 407.931 85.2571 -84.162 85.2571 -572.754 -43.1316 -84.162 -43.1316 -37.1314 GPRESSURE: 40497000 327.066 61.6822 -45.9753 57.187 -553.957 159.981 104.007 -12.2949 80.3801 PRESSAVG: 40497000 40.8394 -12.1127 0.00292097 -12.1127 15.6098 13.044 0.00292102 13.044 39.091 GPRESSAVG: 40497000 41.2573 -11.7464 -0.304204 -14.5326 15.6464 13.3095 1.95578 14.2061 39.9139 TIMING: 40497000 CPU: 16761.8, 0.00938235/step Wall: 16761.8, 0.00938235/step, 24.7668 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40497000 1912.5104 10575.9700 6924.0964 92.4859 -81842.1743 911.4268 0.0000 0.0000 24401.2870 -37024.3979 310.0947 -61425.6849 -36846.9326 310.7412 -67.3179 -48.8369 350684.0281 31.8467 32.2725 PRESSURE: 40497500 -213.826 159.043 28.8752 159.043 -377.694 205.682 28.8752 205.682 -316.824 GPRESSURE: 40497500 -114.576 216.136 49.4155 77.7454 -483.632 91.971 -178.952 232.641 -263.673 PRESSAVG: 40497500 16.2932 -32.5694 64.7688 -32.5694 -8.42537 -34.7293 64.7688 -34.7293 1.359 GPRESSAVG: 40497500 16.9471 -34.0654 64.6932 -30.8536 -6.42914 -34.2514 65.6119 -33.8184 0.05952 TIMING: 40497500 CPU: 16766.4, 0.00933618/step Wall: 16766.4, 0.00933618/step, 24.6436 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40497500 1929.7913 10499.9759 6892.9486 88.7461 -81593.1569 605.1461 0.0000 0.0000 24526.0691 -37050.4799 311.6805 -61576.5490 -36868.6046 310.7702 -302.7815 -287.2935 351296.5884 3.0756 3.5258 PRESSURE: 40498000 -288.748 -5.21426 -268.918 -5.21426 -548.67 -149.205 -268.918 -149.205 9.9749 GPRESSURE: 40498000 -194.499 -182.25 -178.501 -77.6861 -477.436 -289.065 -186.077 -95.8503 6.40395 PRESSAVG: 40498000 57.6118 -51.4257 -15.5967 -51.4257 -5.6604 -2.85698 -15.5967 -2.85698 22.5973 GPRESSAVG: 40498000 56.2285 -49.589 -15.076 -51.3705 -5.67261 -2.85834 -15.5931 -3.80054 23.2868 TIMING: 40498000 CPU: 16771.1, 0.00935019/step Wall: 16771.1, 0.00935019/step, 24.6793 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40498000 1949.2105 10372.6975 6947.9067 86.4732 -81542.7409 669.7814 0.0000 0.0000 24553.4325 -36963.2390 312.0282 -61516.6715 -36785.5900 311.2229 -275.8142 -221.8437 349764.4844 24.8496 24.6143 PRESSURE: 40498500 322.352 400.47 96.6711 400.47 351.704 507.15 96.6711 507.15 409.882 GPRESSURE: 40498500 408.209 138.777 191.344 452.066 394.506 395.474 106.557 422.897 369.41 PRESSAVG: 40498500 -43.6211 -44.6921 -12.6269 -44.6921 -18.35 -32.6446 -12.6269 -32.6446 -5.00223 GPRESSAVG: 40498500 -43.0902 -43.7093 -13.0449 -44.8833 -18.6446 -31.6534 -12.799 -33.3172 -5.80067 TIMING: 40498500 CPU: 16775.8, 0.0093224/step Wall: 16775.8, 0.0093224/step, 24.6047 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40498500 1887.2915 10525.0587 6857.0196 81.1479 -81404.7673 643.2715 0.0000 0.0000 24347.3268 -37063.6513 309.4090 -61410.9780 -36883.8915 309.6927 361.3129 390.7082 349949.2471 -22.3245 -22.5118 LDB: ============= START OF LOAD BALANCING ============== 16778.2 LDB: ============== END OF LOAD BALANCING =============== 16778.2 LDB: =============== DONE WITH MIGRATION ================ 16778.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16778.6 LDB: Largest compute 3084 load 0.040682 is 12.3% of average load 0.329934 LDB: Average compute 0.011258 is 3.4% of average load 0.329934 LDB: TIME 16778.6 LOAD: AVG 0.329934 MAX 0.349823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16778.6 LOAD: AVG 0.329934 MAX 0.349823 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16778.6 LOAD: AVG 0.329934 MAX 0.347201 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16778.6 LDB: =============== DONE WITH MIGRATION ================ 16778.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40499000 33.3489 -56.7124 328.46 -56.7124 -306.159 44.7105 328.46 44.7105 255.266 GPRESSURE: 40499000 -14.3024 47.2717 399.63 -73.1707 -171.262 102.881 211.068 -12.9837 172.263 PRESSAVG: 40499000 5.93505 -16.6123 76.0704 -16.6123 -5.53535 2.92445 76.0704 2.92445 2.8673 GPRESSAVG: 40499000 6.39433 -16.8026 75.4915 -16.3677 -4.56468 1.59346 77.4482 4.31446 2.79946 TIMING: 40499000 CPU: 16780.5, 0.00935913/step Wall: 16780.5, 0.00935913/step, 24.7003 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40499000 1861.2014 10603.5705 6832.3728 94.2794 -81154.7166 376.3041 0.0000 0.0000 24583.1751 -36803.8132 312.4062 -61386.9883 -36627.4448 311.4640 -5.8481 -4.4337 348571.3437 1.0890 1.5430 PRESSURE: 40499500 -96.3469 187.669 -187.781 187.669 -158.899 208.091 -187.781 208.091 130.246 GPRESSURE: 40499500 -232.418 220.314 -226.992 79.87 -108.426 250.696 -230.506 134.263 305.712 PRESSAVG: 40499500 6.25711 -10.8685 15.5683 -10.8685 -22.6686 -54.2832 15.5683 -54.2832 4.31245 GPRESSAVG: 40499500 7.11274 -12.866 17.2369 -12.1914 -23.817 -54.7216 15.8228 -57.5564 4.73056 TIMING: 40499500 CPU: 16785.1, 0.00934478/step Wall: 16785.1, 0.00934478/step, 24.6611 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40499500 1910.2940 10568.1683 6815.5453 94.8298 -81497.4540 673.9714 0.0000 0.0000 24422.5241 -37012.1210 310.3646 -61434.6451 -36836.4361 311.7357 -41.6668 -11.7106 348441.6949 -4.0330 -3.9912 WRITING COORDINATES TO DCD FILE AT STEP 40500000 WRITING COORDINATES TO RESTART FILE AT STEP 40500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40500000 -22.5996 -240.079 305.066 -240.079 -88.8925 -200.191 305.066 -200.191 370.493 GPRESSURE: 40500000 -71.5285 -212.665 393.783 -158.456 -35.3616 -200.214 403.126 -205.768 422.192 PRESSAVG: 40500000 21.2885 -6.82466 -1.08375 -6.82466 -40.9112 34.3686 -1.08375 34.3686 -3.08759 GPRESSAVG: 40500000 20.9201 -7.11546 -0.372005 -6.48837 -40.8112 33.0806 -1.14864 32.6235 -3.14971 TIMING: 40500000 CPU: 16789.8, 0.00938825/step Wall: 16789.8, 0.00938825/step, 24.7745 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40500000 1880.0587 10404.9154 6935.2442 87.7318 -81265.9747 582.6487 0.0000 0.0000 24364.8370 -37010.5389 309.6315 -61375.3758 -36829.2037 310.7975 86.3337 105.1005 349811.2068 -7.5701 -7.6803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500000 LDB: ============= START OF LOAD BALANCING ============== 16793.2 LDB: ============== END OF LOAD BALANCING =============== 16793.2 LDB: =============== DONE WITH MIGRATION ================ 16793.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16793.6 LDB: Largest compute 454 load 0.040021 is 12.2% of average load 0.328662 LDB: Average compute 0.011257 is 3.4% of average load 0.328662 LDB: TIME 16793.6 LOAD: AVG 0.328662 MAX 0.354182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16793.6 LOAD: AVG 0.328662 MAX 0.354182 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16793.6 LOAD: AVG 0.328662 MAX 0.346186 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16793.6 LDB: =============== DONE WITH MIGRATION ================ 16793.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40500500 511.487 10.9787 360.457 10.9787 81.1429 223.741 360.457 223.741 338.602 GPRESSURE: 40500500 555.535 -70.4695 360.578 155.956 75.0055 47.136 107.338 256.803 359.491 PRESSAVG: 40500500 22.0681 27.7451 36.7516 27.7451 31.8403 34.3505 36.7516 34.3505 10.5564 GPRESSAVG: 40500500 21.9269 29.0164 35.9132 28.6502 31.1919 33.228 39.3344 32.5578 9.94847 TIMING: 40500500 CPU: 16794.5, 0.00935486/step Wall: 16794.5, 0.00935486/step, 24.6851 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40500500 1863.4421 10474.1521 6933.7350 90.4839 -81552.7040 702.2940 0.0000 0.0000 24268.9281 -37219.6688 308.4127 -61488.5969 -37038.8665 310.0805 310.4105 330.0105 350468.2218 21.4883 21.0224 PRESSURE: 40501000 -386.553 58.7785 31.8284 58.7785 -690.413 -211.791 31.8284 -211.791 -344.601 GPRESSURE: 40501000 -303.24 91.0205 -22.5336 47.9913 -678.349 -52.1431 52.5505 -296.213 -378.281 PRESSAVG: 40501000 21.8927 -79.4062 18.0514 -79.4062 8.87701 -8.84291 18.0514 -8.84291 -29.1606 GPRESSAVG: 40501000 20.3768 -80.8529 18.4677 -80.7583 9.57471 -8.87713 15.3184 -8.07108 -27.8446 TIMING: 40501000 CPU: 16799.2, 0.00931337/step Wall: 16799.2, 0.00931337/step, 24.5744 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40501000 1861.8301 10145.9641 6927.1891 87.7091 -81155.1480 333.5547 0.0000 0.0000 24480.4080 -37318.4929 311.1002 -61798.9009 -37123.4484 309.2703 -473.8558 -453.2897 350755.5984 0.5364 0.7023 PRESSURE: 40501500 -89.0802 -137.546 -121.346 -137.546 -93.8192 -201.231 -121.346 -201.231 645.842 GPRESSURE: 40501500 -25.5509 -169.922 -181.149 -88.8608 -28.8612 -64.6635 -272.832 -142.682 606.02 PRESSAVG: 40501500 37.5295 -49.2214 48.0517 -49.2214 -77.8134 -8.50904 48.0517 -8.50904 -3.55637 GPRESSAVG: 40501500 38.1678 -49.3885 47.2887 -50.9719 -76.2891 -8.30796 49.1982 -6.75341 -4.40488 TIMING: 40501500 CPU: 16803.8, 0.00937437/step Wall: 16803.8, 0.00937437/step, 24.734 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40501500 1836.3706 10361.6129 6877.1819 97.9731 -81548.1810 558.8616 0.0000 0.0000 24181.5556 -37634.6252 307.3024 -61816.1808 -37461.6524 308.1947 154.3141 183.8692 349782.2000 -14.6134 -14.1754 LDB: ============= START OF LOAD BALANCING ============== 16808.2 LDB: ============== END OF LOAD BALANCING =============== 16808.2 LDB: =============== DONE WITH MIGRATION ================ 16808.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16808.5 LDB: Largest compute 282 load 0.041361 is 12.6% of average load 0.328607 LDB: Average compute 0.011249 is 3.4% of average load 0.328607 LDB: TIME 16808.5 LOAD: AVG 0.328607 MAX 0.351234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16808.6 LOAD: AVG 0.328607 MAX 0.351234 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16808.6 LOAD: AVG 0.328607 MAX 0.345731 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16808.6 LDB: =============== DONE WITH MIGRATION ================ 16808.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40502000 27.3532 48.6165 -3.07823 48.6165 -566.086 -234.465 -3.07823 -234.465 -231.918 GPRESSURE: 40502000 6.18436 -33.1217 -36.1627 46.8559 -576.752 -174.452 5.64383 -188.468 -216.388 PRESSAVG: 40502000 81.5812 -28.1365 -22.4144 -28.1365 -54.9116 -3.81762 -22.4144 -3.81762 13.7592 GPRESSAVG: 40502000 82.6303 -30.9963 -21.6625 -27.1591 -55.0029 -3.05151 -21.9601 -4.34808 13.1109 TIMING: 40502000 CPU: 16808.5, 0.00934193/step Wall: 16808.5, 0.00934193/step, 24.6471 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40502000 1886.3568 10245.8997 6907.6630 93.3652 -81359.0978 453.9311 0.0000 0.0000 24470.7982 -37301.0837 310.9781 -61771.8819 -37118.9057 307.8526 -256.8835 -262.3187 350832.9861 13.4763 13.5794 PRESSURE: 40502500 -56.2806 -63.9082 158.425 -63.9082 161.681 14.0147 158.425 14.0147 -107.139 GPRESSURE: 40502500 -113.414 -65.0754 -34.255 -92.3694 186.34 33.0889 265.097 318.825 -27.1425 PRESSAVG: 40502500 25.3063 -26.4335 -12.9048 -26.4335 -56.3747 -30.9014 -12.9048 -30.9014 -23.2051 GPRESSAVG: 40502500 25.0882 -25.8999 -11.5777 -25.3282 -54.717 -32.4777 -12.1759 -30.4035 -22.8503 TIMING: 40502500 CPU: 16813.2, 0.009383/step Wall: 16813.2, 0.009383/step, 24.7542 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40502500 1895.7501 10441.7392 6878.0879 88.6581 -81154.7763 412.3223 0.0000 0.0000 24575.6405 -36862.5781 312.3104 -61438.2186 -36672.4827 310.0051 -0.5797 15.2610 351144.1294 -18.0912 -17.4930 PRESSURE: 40503000 -668.872 -72.6388 -128.744 -72.6388 -35.0278 -29.2378 -128.744 -29.2378 -658.757 GPRESSURE: 40503000 -679.813 -113.419 -286.92 61.9262 -8.50571 -10.8928 -96.7713 -47.3271 -643.266 PRESSAVG: 40503000 -25.8114 35.368 -4.24405 35.368 -37.0713 33.5431 -4.24405 33.5431 1.3508 GPRESSAVG: 40503000 -24.3832 35.7256 -6.65783 33.9653 -37.3796 34.4885 -2.65766 31.9666 1.10597 TIMING: 40503000 CPU: 16817.9, 0.00932059/step Wall: 16817.9, 0.00932059/step, 24.5882 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40503000 1897.3660 10448.0369 6891.6719 99.7238 -81025.2510 442.6504 0.0000 0.0000 24247.9852 -36997.8168 308.1466 -61245.8020 -36814.0722 309.9853 -454.2190 -443.8616 352377.0066 -20.5106 -20.2189 LDB: ============= START OF LOAD BALANCING ============== 16823.1 LDB: ============== END OF LOAD BALANCING =============== 16823.1 LDB: =============== DONE WITH MIGRATION ================ 16823.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16823.5 LDB: Largest compute 3083 load 0.041241 is 12.5% of average load 0.329275 LDB: Average compute 0.011222 is 3.4% of average load 0.329275 LDB: TIME 16823.5 LOAD: AVG 0.329275 MAX 0.356685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16823.5 LOAD: AVG 0.329275 MAX 0.356685 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16823.5 LOAD: AVG 0.329275 MAX 0.346276 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16823.5 LDB: =============== DONE WITH MIGRATION ================ 16823.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40503500 -121.484 404.154 -165.271 404.154 -325.251 -207.543 -165.271 -207.543 158.338 GPRESSURE: 40503500 -99.1907 382.083 28.2195 368.371 -289.148 -194.784 27.8639 -286.124 155.979 PRESSAVG: 40503500 48.198 24.6777 2.66714 24.6777 -33.304 -59.9477 2.66714 -59.9477 -27.7869 GPRESSAVG: 40503500 48.1813 24.5687 3.88684 25.8079 -34.2548 -60.4226 3.47903 -60.5737 -26.9456 TIMING: 40503500 CPU: 16822.5, 0.00928891/step Wall: 16822.5, 0.00928891/step, 24.5034 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40503500 1905.3990 10412.0492 6870.7181 83.3837 -81561.6457 678.8162 0.0000 0.0000 24591.6706 -37019.6088 312.5141 -61611.2793 -36843.5358 310.4424 -96.1322 -77.4533 351573.9075 -4.2976 -4.3397 PRESSURE: 40504000 127.693 2.3847 78.0925 2.3847 39.7815 -21.1935 78.0925 -21.1935 465.576 GPRESSURE: 40504000 281.065 134.705 16.9508 -8.85745 118.154 -62.1364 -100.288 13.8937 330.972 PRESSAVG: 40504000 6.90027 58.7092 -4.56036 58.7092 30.5007 -15.0578 -4.56036 -15.0578 -11.6247 GPRESSAVG: 40504000 5.75256 59.4852 -6.32851 59.1193 29.2642 -15.1355 -4.5244 -12.7346 -10.024 TIMING: 40504000 CPU: 16827.2, 0.00929917/step Wall: 16827.2, 0.00929917/step, 24.5292 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40504000 1862.5368 10463.5566 6860.8123 87.9791 -81618.8281 645.3573 0.0000 0.0000 24365.1085 -37333.4774 309.6350 -61698.5859 -37154.6089 310.0031 211.0168 243.3969 349904.2339 8.5921 8.3309 PRESSURE: 40504500 575.898 24.7758 -279.57 24.7758 13.8484 51.8993 -279.57 51.8993 201.594 GPRESSURE: 40504500 511.398 -149.418 -185.731 40.921 287.388 78.2892 -501.886 49.2699 119.617 PRESSAVG: 40504500 19.9648 37.8023 46.8188 37.8023 30.4982 30.2815 46.8188 30.2815 20.7001 GPRESSAVG: 40504500 17.3693 38.5067 46.5241 37.9799 30.9564 33.224 47.0541 27.5788 23.6659 TIMING: 40504500 CPU: 16831.8, 0.00935345/step Wall: 16831.8, 0.00935345/step, 24.671 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40504500 1870.1979 10528.6793 6877.7316 83.7830 -81513.7644 673.2984 0.0000 0.0000 24339.2152 -37140.8591 309.3059 -61480.0743 -36968.0570 308.9602 263.7804 306.1342 349859.6643 23.7210 23.9972 LDB: ============= START OF LOAD BALANCING ============== 16838 LDB: ============== END OF LOAD BALANCING =============== 16838 LDB: =============== DONE WITH MIGRATION ================ 16838 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16838.4 LDB: Largest compute 454 load 0.040892 is 12.4% of average load 0.329063 LDB: Average compute 0.011243 is 3.4% of average load 0.329063 LDB: TIME 16838.4 LOAD: AVG 0.329063 MAX 0.351374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16838.4 LOAD: AVG 0.329063 MAX 0.351374 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16838.4 LOAD: AVG 0.329063 MAX 0.346958 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16838.4 LDB: =============== DONE WITH MIGRATION ================ 16838.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40505000 WRITING COORDINATES TO RESTART FILE AT STEP 40505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40505000 -78.3446 -102.469 5.24906 -102.469 -385.333 -206.555 5.24906 -206.555 137.508 GPRESSURE: 40505000 -50.8823 -127.184 52.5844 -18.4079 -298.773 -341.843 21.8748 -179.856 114.348 PRESSAVG: 40505000 -26.1676 45.3859 11.3704 45.3859 -2.16851 47.7167 11.3704 47.7167 4.45234 GPRESSAVG: 40505000 -25.6137 45.7735 13.5715 45.585 -2.95571 48.2905 12.5063 49.2271 5.09894 TIMING: 40505000 CPU: 16836.5, 0.00939262/step Wall: 16836.5, 0.00939262/step, 24.773 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40505000 1908.2645 10432.0932 6847.3484 105.2989 -81636.2558 773.7552 0.0000 0.0000 24503.0078 -37066.4877 311.3874 -61569.4956 -36892.5187 309.7558 -108.7232 -78.4357 349687.8598 -7.9613 -7.8235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40505000 PRESSURE: 40505500 -79.1805 -237.638 -167.502 -237.638 159.408 -85.9005 -167.502 -85.9005 -503.203 GPRESSURE: 40505500 -128.977 -38.4811 -230.159 -44.2284 197.443 11.0552 -159.278 68.519 -410.152 PRESSAVG: 40505500 44.172 -37.7448 8.61571 -37.7448 -54.6229 -35.7753 8.61571 -35.7753 20.6911 GPRESSAVG: 40505500 46.5067 -36.839 9.03913 -36.0088 -53.7625 -35.5441 7.25121 -37.452 20.8297 TIMING: 40505500 CPU: 16841.2, 0.00929873/step Wall: 16841.2, 0.00929873/step, 24.5241 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40505500 1874.4347 10498.5949 6892.0680 90.5152 -81312.4499 547.1978 0.0000 0.0000 24472.4442 -36937.1950 310.9990 -61409.6393 -36765.7104 310.4728 -140.9915 -113.8953 351550.2797 3.4134 4.5246 PRESSURE: 40506000 -224.222 529.928 -17.7252 529.928 403.334 19.5617 -17.7252 19.5617 84.6337 GPRESSURE: 40506000 -62.074 315.851 -56.2308 430.58 345.545 -87.3457 1.97457 73.09 54.5103 PRESSAVG: 40506000 14.8254 -38.5407 -14.6586 -38.5407 -29.2483 -49.2212 -14.6586 -49.2212 16.5944 GPRESSAVG: 40506000 15.3417 -40.1753 -15.3936 -39.3118 -30.7417 -50.6292 -15.0179 -50.639 18.2435 TIMING: 40506000 CPU: 16845.8, 0.00932443/step Wall: 16845.8, 0.00932443/step, 24.5906 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40506000 1885.0442 10408.3355 6905.2306 90.2252 -81161.5845 371.0830 0.0000 0.0000 24454.2180 -37047.4481 310.7674 -61501.6660 -36872.2155 309.8727 87.9155 112.6605 350288.7518 0.7239 0.9478 PRESSURE: 40506500 -148.185 259.879 31.1698 259.879 33.5531 -77.3159 31.1698 -77.3159 -68.8318 GPRESSURE: 40506500 -54.6621 172.437 3.41929 177.665 138.945 16.4414 -101.802 -25.1661 -221.54 PRESSAVG: 40506500 -26.5029 21.4049 20.0772 21.4049 43.4883 24.6897 20.0772 24.6897 -3.29731 GPRESSAVG: 40506500 -26.7126 22.8362 19.7044 21.2864 44.6924 26.8368 18.1896 22.4919 -3.89988 TIMING: 40506500 CPU: 16850.5, 0.00932654/step Wall: 16850.5, 0.00932654/step, 24.5949 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40506500 1868.8853 10334.3484 6959.8817 90.4035 -81681.3133 774.6937 0.0000 0.0000 24306.5009 -37346.5997 308.8902 -61653.1006 -37165.9961 309.7601 -61.1546 -45.7526 350398.9312 4.5627 4.6933 LDB: ============= START OF LOAD BALANCING ============== 16853 LDB: ============== END OF LOAD BALANCING =============== 16853 LDB: =============== DONE WITH MIGRATION ================ 16853 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16853.3 LDB: Largest compute 1884 load 0.040456 is 12.3% of average load 0.329606 LDB: Average compute 0.011243 is 3.4% of average load 0.329606 LDB: TIME 16853.3 LOAD: AVG 0.329606 MAX 0.351802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16853.4 LOAD: AVG 0.329606 MAX 0.351802 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16853.4 LOAD: AVG 0.329606 MAX 0.347521 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16853.4 LDB: =============== DONE WITH MIGRATION ================ 16853.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40507000 -255.469 346.089 192.355 346.089 100.221 -539.419 192.355 -539.419 -17.3997 GPRESSURE: 40507000 -164.666 290.621 182.218 405.669 39.3837 -516.493 311.215 -557.739 32.9728 PRESSAVG: 40507000 31.1706 11.7605 -11.8168 11.7605 -15.0582 -27.8796 -11.8168 -27.8796 -5.27931 GPRESSAVG: 40507000 31.7893 12.0736 -12.7579 10.8343 -14.7638 -27.919 -12.1265 -24.6252 -5.59632 TIMING: 40507000 CPU: 16855.2, 0.0093083/step Wall: 16855.2, 0.0093083/step, 24.5455 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40507000 1914.7921 10487.7358 6794.6775 97.4897 -81628.0244 594.4458 0.0000 0.0000 24643.0659 -37095.8178 313.1673 -61738.8837 -36906.5744 309.3539 -57.5491 -30.7698 348540.6016 3.6110 3.8097 PRESSURE: 40507500 766.483 -117.891 181.612 -117.891 836.015 260.599 181.612 260.599 446.349 GPRESSURE: 40507500 813.859 -284.248 92.6045 -75.37 722.431 327.06 258.694 231.224 545.034 PRESSAVG: 40507500 48.1282 -65.5941 -26.4761 -65.5941 40.4074 5.93693 -26.4761 5.93693 15.51 GPRESSAVG: 40507500 48.7801 -65.2475 -26.7451 -65.8502 39.3661 7.98152 -23.4103 6.1826 14.6196 TIMING: 40507500 CPU: 16859.8, 0.0092914/step Wall: 16859.8, 0.0092914/step, 24.4996 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40507500 1906.5053 10381.2501 6873.3475 91.3290 -81711.8484 719.4490 0.0000 0.0000 24412.5843 -37327.3833 310.2383 -61739.9676 -37155.7513 309.2252 682.9491 693.7745 348073.4381 34.6818 34.2553 PRESSURE: 40508000 -358.33 -128.626 -194.487 -128.626 -317.615 -79.4799 -194.487 -79.4799 -92.9885 GPRESSURE: 40508000 -448.774 -197.658 -241.543 20.5543 -196.333 -162.654 -179.913 -375.998 -107.161 PRESSAVG: 40508000 16.1547 -3.19997 -16.328 -3.19997 -25.3598 -13.8835 -16.328 -13.8835 6.353 GPRESSAVG: 40508000 14.542 -5.62051 -16.7786 -0.927731 -25.0196 -13.036 -15.0909 -12.8384 5.43006 TIMING: 40508000 CPU: 16864.5, 0.00928029/step Wall: 16864.5, 0.00928029/step, 24.469 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40508000 1877.9916 10386.7887 6887.2696 96.9546 -81340.3066 493.8306 0.0000 0.0000 24324.6162 -37272.8554 309.1204 -61597.4716 -37090.8312 309.4210 -256.3113 -250.7559 349909.7404 -0.9507 -1.6825 LDB: ============= START OF LOAD BALANCING ============== 16867.8 LDB: ============== END OF LOAD BALANCING =============== 16867.8 LDB: =============== DONE WITH MIGRATION ================ 16867.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16868.2 LDB: Largest compute 454 load 0.041629 is 12.6% of average load 0.329858 LDB: Average compute 0.011266 is 3.4% of average load 0.329858 LDB: TIME 16868.2 LOAD: AVG 0.329858 MAX 0.355408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16868.2 LOAD: AVG 0.329858 MAX 0.355408 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16868.2 LOAD: AVG 0.329858 MAX 0.347553 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16868.2 LDB: =============== DONE WITH MIGRATION ================ 16868.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40508500 -353.579 115.339 -61.2774 115.339 83.221 -156.45 -61.2774 -156.45 393.453 GPRESSURE: 40508500 -398.515 214.566 -0.376234 126.909 194.492 -271.863 -49.5278 -213.683 345.089 PRESSAVG: 40508500 12.4107 -21.4023 -31.018 -21.4023 77.0556 27.7899 -31.018 27.7899 27.3211 GPRESSAVG: 40508500 12.8759 -21.4458 -31.0335 -23.5471 76.6701 28.2234 -30.4671 30.7521 28.0589 TIMING: 40508500 CPU: 16869.1, 0.00938777/step Wall: 16869.1, 0.00938777/step, 24.7511 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40508500 1883.8738 10267.8908 6882.0578 99.1239 -81326.2553 514.2689 0.0000 0.0000 24338.7918 -37340.2483 309.3005 -61679.0401 -37158.8057 309.5983 41.0320 47.0220 349849.9785 38.9291 39.2016 PRESSURE: 40509000 -380.357 156.231 -52.2344 156.231 -634.202 30.8024 -52.2344 30.8024 -570.245 GPRESSURE: 40509000 -399.407 192.864 16.2359 68.9718 -544.056 155.6 -34.9052 -4.37474 -606.543 PRESSAVG: 40509000 32.4689 3.22109 -63.2498 3.22109 -27.0934 24.2406 -63.2498 24.2406 5.58946 GPRESSAVG: 40509000 32.0173 4.13803 -62.6227 1.71645 -24.3968 22.7394 -61.166 23.4148 4.71649 TIMING: 40509000 CPU: 16873.8, 0.00931287/step Wall: 16873.8, 0.00931287/step, 24.5524 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40509000 1939.2023 10438.5357 6793.4906 83.0685 -81186.5835 467.8728 0.0000 0.0000 24294.9564 -37169.4571 308.7435 -61464.4136 -36990.6453 309.6288 -528.2681 -516.6686 351106.1347 3.6550 4.1123 PRESSURE: 40509500 -828.57 -428.749 -19.5561 -428.749 639.721 98.0309 -19.5561 98.0309 457.685 GPRESSURE: 40509500 -678.854 -363.343 67.5743 -299.375 528.002 105.062 -102.176 -134.642 392.784 PRESSAVG: 40509500 0.67386 -32.3144 46.1619 -32.3144 59.0782 39.8186 46.1619 39.8186 -23.3552 GPRESSAVG: 40509500 -0.519214 -33.5651 44.8627 -31.9162 58.5274 41.665 47.193 40.5335 -23.796 TIMING: 40509500 CPU: 16878.4, 0.00925762/step Wall: 16878.4, 0.00925762/step, 24.4054 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40509500 1919.7923 10419.5739 6846.3163 81.9161 -81387.5332 642.1650 0.0000 0.0000 24292.0578 -37185.7119 308.7066 -61477.7697 -37008.7434 309.4732 89.6118 80.6439 351019.2040 12.1323 11.4040 LDB: ============= START OF LOAD BALANCING ============== 16882.7 LDB: ============== END OF LOAD BALANCING =============== 16882.7 LDB: =============== DONE WITH MIGRATION ================ 16882.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16883.1 LDB: Largest compute 1576 load 0.041129 is 12.4% of average load 0.330368 LDB: Average compute 0.011271 is 3.4% of average load 0.330368 LDB: TIME 16883.1 LOAD: AVG 0.330368 MAX 0.354597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16883.1 LOAD: AVG 0.330368 MAX 0.354597 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16883.1 LOAD: AVG 0.330368 MAX 0.347463 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16883.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16883.1 WRITING COORDINATES TO DCD FILE AT STEP 40510000 WRITING COORDINATES TO RESTART FILE AT STEP 40510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40510000 -467.952 -83.1077 -268.297 -83.1077 -291.85 -47.7583 -268.297 -47.7583 -518.526 GPRESSURE: 40510000 -326.416 -93.3834 -219.049 -191.431 -391.418 -54.3382 -59.9578 52.6461 -537.252 PRESSAVG: 40510000 -40.8522 -16.7855 24.8443 -16.7855 59.4415 -5.44883 24.8443 -5.44883 13.5963 GPRESSAVG: 40510000 -42.2114 -16.6084 25.5252 -14.8891 61.1244 -4.31093 23.0516 -7.15883 15.2321 TIMING: 40510000 CPU: 16883.1, 0.00932504/step Wall: 16883.1, 0.00932504/step, 24.5818 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40510000 1939.9469 10537.6960 6813.5313 93.5095 -81132.5468 493.6116 0.0000 0.0000 24555.3918 -36698.8598 312.0531 -61254.2515 -36506.0617 310.4990 -426.1095 -418.3620 350423.4565 10.7285 11.3817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40510000 PRESSURE: 40510500 -589.727 365.892 504.266 365.892 -132.374 257.844 504.266 257.844 -274.78 GPRESSURE: 40510500 -689.667 166.592 271.713 515.449 -84.2245 253.61 471.257 171.949 -217.539 PRESSAVG: 40510500 -14.4187 -15.8522 58.7574 -15.8522 -32.3208 -33.1053 58.7574 -33.1053 -2.00327 GPRESSAVG: 40510500 -15.3532 -16.0848 57.6543 -15.5811 -32.8825 -33.5901 59.1797 -31.1245 -2.4143 TIMING: 40510500 CPU: 16887.7, 0.00926863/step Wall: 16887.7, 0.00926863/step, 24.4319 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40510500 1962.4288 10505.1493 6807.8823 92.1306 -81190.9737 418.5474 0.0000 0.0000 24430.9197 -36973.9155 310.4713 -61404.8352 -36794.9169 311.4847 -332.2938 -330.4766 351631.5812 -16.2476 -16.8833 PRESSURE: 40511000 -21.5346 -182.823 -332.506 -182.823 -198.846 37.9565 -332.506 37.9565 -143.379 GPRESSURE: 40511000 -33.3654 -143.337 -230.129 -96.8723 -149.447 6.16647 -357.101 102.255 -132.073 PRESSAVG: 40511000 7.57457 24.8923 30.5669 24.8923 -44.0104 -3.72674 30.5669 -3.72674 8.23866 GPRESSAVG: 40511000 8.30807 25.7177 31.3232 23.3979 -43.4464 -2.99909 30.6092 -4.52497 7.94528 TIMING: 40511000 CPU: 16892.4, 0.0093081/step Wall: 16892.4, 0.0093081/step, 24.5346 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40511000 1936.5630 10421.1998 6871.7175 89.4307 -81593.4646 658.7824 0.0000 0.0000 24447.6156 -37168.1555 310.6835 -61615.7711 -36973.1064 310.6372 -121.2533 -104.9620 350112.8230 -9.3991 -9.0643 LDB: ============= START OF LOAD BALANCING ============== 16897.6 LDB: ============== END OF LOAD BALANCING =============== 16897.6 LDB: =============== DONE WITH MIGRATION ================ 16897.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16898 LDB: Largest compute 3316 load 0.040457 is 12.3% of average load 0.329894 LDB: Average compute 0.011244 is 3.4% of average load 0.329894 LDB: TIME 16898 LOAD: AVG 0.329894 MAX 0.35203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16898 LOAD: AVG 0.329894 MAX 0.35203 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16898 LOAD: AVG 0.329894 MAX 0.347826 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16898 LDB: =============== DONE WITH MIGRATION ================ 16898 Info: useSync: 1 useProxySync: 0 PRESSURE: 40511500 429.844 -298.169 33.1413 -298.169 -0.548469 -73.5835 33.1413 -73.5835 204.78 GPRESSURE: 40511500 453.543 -272.072 84.6572 -342.709 27.3376 -198.722 213.764 10.0316 219.507 PRESSAVG: 40511500 51.5241 42.5686 0.0436143 42.5686 21.7462 -53.5459 0.0436144 -53.5459 12.8932 GPRESSAVG: 40511500 51.1705 44.8226 -0.869467 42.4815 21.9813 -54.3932 0.399691 -53.2549 10.8695 TIMING: 40511500 CPU: 16897, 0.00931013/step Wall: 16897, 0.00931013/step, 24.5386 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40511500 1895.3669 10352.0897 6847.2619 87.6028 -81532.2762 597.5613 0.0000 0.0000 24405.1238 -37347.2700 310.1435 -61752.3937 -37170.7539 308.9688 211.3585 233.4627 349920.2781 28.7211 28.0071 PRESSURE: 40512000 -27.0019 524.544 -27.5954 524.544 -85.6588 150.721 -27.5954 150.721 -420.808 GPRESSURE: 40512000 12.9162 316.044 19.9573 293.948 -161.404 107.085 112.687 432.429 -341.855 PRESSAVG: 40512000 3.44494 19.7917 17.9677 19.7917 19.0001 -24.6335 17.9677 -24.6335 25.3247 GPRESSAVG: 40512000 3.5687 18.2877 19.725 19.3266 18.9694 -23.9752 16.7661 -23.7194 25.4954 TIMING: 40512000 CPU: 16901.7, 0.00932128/step Wall: 16901.7, 0.00932128/step, 24.5668 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40512000 1895.9555 10244.8821 6833.7376 92.9773 -81103.8248 437.7041 0.0000 0.0000 24137.5825 -37460.9857 306.7435 -61598.5682 -37289.3945 308.8004 -177.8229 -163.4476 349693.2229 15.9233 16.0112 PRESSURE: 40512500 46.0554 53.4876 -203.437 53.4876 413.033 73.12 -203.437 73.12 -102.043 GPRESSURE: 40512500 29.2024 -58.7533 -228.408 123.349 300.98 149.891 -6.33207 -24.7477 116.109 PRESSAVG: 40512500 -15.6507 0.699472 36.0975 0.699473 18.8937 -7.59547 36.0975 -7.59547 9.06344 GPRESSAVG: 40512500 -16.2534 2.53798 36.1879 1.08375 17.9552 -8.86704 36.6644 -8.83038 8.49499 TIMING: 40512500 CPU: 16906.4, 0.0093528/step Wall: 16906.4, 0.0093528/step, 24.6485 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40512500 1822.1508 10309.2672 6801.8335 104.7669 -80855.8817 485.4424 0.0000 0.0000 24363.5493 -36968.8716 309.6152 -61332.4208 -36787.5324 309.3201 119.0150 148.7638 351666.1011 4.1022 3.3989 LDB: ============= START OF LOAD BALANCING ============== 16912.5 LDB: ============== END OF LOAD BALANCING =============== 16912.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16912.5 LDB: ============= START OF LOAD BALANCING ============== 16912.9 LDB: Largest compute 1184 load 0.040176 is 12.2% of average load 0.328895 LDB: Average compute 0.011234 is 3.4% of average load 0.328895 LDB: TIME 16912.9 LOAD: AVG 0.328895 MAX 0.355588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16912.9 LOAD: AVG 0.328895 MAX 0.355588 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16912.9 LOAD: AVG 0.328895 MAX 0.346757 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16912.9 LDB: =============== DONE WITH MIGRATION ================ 16912.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40513000 -363.23 -242.964 -152.26 -242.964 -102.053 205.094 -152.26 205.094 -76.0675 GPRESSURE: 40513000 -209.331 -134.127 22.0363 -169.201 -144.008 200.343 -113.055 153.291 -98.9762 PRESSAVG: 40513000 -45.2849 36.8694 -22.6387 36.8694 4.45081 1.63088 -22.6387 1.63088 2.30044 GPRESSAVG: 40513000 -45.6436 36.3423 -22.7073 39.2173 4.397 4.23294 -22.5975 2.15907 3.28918 TIMING: 40513000 CPU: 16911, 0.00930847/step Wall: 16911, 0.00930847/step, 24.5304 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40513000 1867.0148 10257.8167 6861.3553 94.5719 -81108.5038 414.2568 0.0000 0.0000 24365.1540 -37248.3344 309.6355 -61613.4884 -37076.4659 308.6377 -180.4499 -150.7717 351419.0234 -12.8445 -12.6525 PRESSURE: 40513500 137.512 114.714 -92.6731 114.714 259.849 6.12397 -92.6731 6.12397 85.2712 GPRESSURE: 40513500 215.621 -21.4873 -177.425 20.931 263.249 35.1241 -46.4344 121.123 33.3876 PRESSAVG: 40513500 -7.24834 -5.38581 5.40452 -5.38581 -6.54691 -29.5458 5.40452 -29.5458 -26.8805 GPRESSAVG: 40513500 -7.67949 -5.2752 5.17177 -4.8111 -7.38536 -28.6273 7.7877 -31.0009 -28.1578 TIMING: 40513500 CPU: 16915.6, 0.00924185/step Wall: 16915.6, 0.00924185/step, 24.3536 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40513500 1950.4154 10430.1984 6809.2170 93.7926 -81418.3427 725.2716 0.0000 0.0000 24322.2663 -37087.1813 309.0905 -61409.4476 -36921.6652 309.0834 160.8773 170.7526 351504.3102 -13.5586 -14.4075 PRESSURE: 40514000 -552.687 -33.7269 93.2524 -33.7269 -99.6161 128.247 93.2524 128.247 -143.211 GPRESSURE: 40514000 -519.909 187.524 -9.4375 59.9026 -100.196 61.5309 53.0493 -54.8504 -38.46 PRESSAVG: 40514000 -71.4528 35.6873 -27.4675 35.6873 -6.03827 -49.5534 -27.4675 -49.5534 -9.00657 GPRESSAVG: 40514000 -72.0635 36.6275 -27.9373 34.9647 -5.75195 -50.2198 -27.4058 -50.4988 -9.46024 TIMING: 40514000 CPU: 16920.3, 0.00925195/step Wall: 16920.3, 0.00925195/step, 24.3789 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40514000 1888.3896 10543.8480 6864.3222 93.8427 -81019.6789 218.4285 0.0000 0.0000 24458.0739 -36952.7741 310.8164 -61410.8480 -36777.1292 310.1874 -265.1715 -219.5216 350376.9736 -28.8326 -29.0919 PRESSURE: 40514500 203.978 -40.9582 148.464 -40.9582 0.838199 -87.4743 148.464 -87.4743 -140.705 GPRESSURE: 40514500 315.9 -54.814 262.722 179.182 -50.4406 -83.0247 108.696 -101.564 -105.813 PRESSAVG: 40514500 44.3099 10.2424 26.1322 10.2424 12.7134 -31.7908 26.1322 -31.7908 -0.447449 GPRESSAVG: 40514500 45.2206 9.58806 25.3172 12.8227 12.8591 -33.7982 25.8603 -31.3771 -0.325826 TIMING: 40514500 CPU: 16924.9, 0.00927494/step Wall: 16924.9, 0.00927494/step, 24.4382 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40514500 1866.3123 10490.7224 6813.2270 83.5485 -81370.7669 534.0192 0.0000 0.0000 24322.4681 -37260.4695 309.0931 -61582.9376 -37072.6436 310.6384 21.3704 53.2154 349066.4884 18.8586 19.2513 LDB: ============= START OF LOAD BALANCING ============== 16927.4 LDB: ============== END OF LOAD BALANCING =============== 16927.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16927.4 LDB: ============= START OF LOAD BALANCING ============== 16927.7 LDB: Largest compute 1536 load 0.039496 is 12.0% of average load 0.330027 LDB: Average compute 0.011290 is 3.4% of average load 0.330027 LDB: TIME 16927.7 LOAD: AVG 0.330027 MAX 0.355073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16927.8 LOAD: AVG 0.330027 MAX 0.355073 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16927.8 LOAD: AVG 0.330027 MAX 0.347633 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16927.8 LDB: =============== DONE WITH MIGRATION ================ 16927.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40515000 WRITING COORDINATES TO RESTART FILE AT STEP 40515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40515000 297.454 72.5538 -306.451 72.5538 255.29 -146.252 -306.451 -146.252 498.317 GPRESSURE: 40515000 245.782 144.175 -50.4018 -113.266 355.032 -346.101 -357.83 -183.094 480.781 PRESSAVG: 40515000 45.8351 11.8204 55.1975 11.8204 63.8112 -69.0137 55.1975 -69.0137 9.33344 GPRESSAVG: 40515000 44.0289 13.8298 55.8689 9.29664 63.7613 -67.8132 54.9436 -67.8121 7.89972 TIMING: 40515000 CPU: 16929.6, 0.00941221/step Wall: 16929.6, 0.00941221/step, 24.7986 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40515000 1888.8651 10521.8126 6850.2946 108.0493 -81530.2841 651.8565 0.0000 0.0000 24367.5851 -37141.8209 309.6664 -61509.4060 -36973.8372 309.7614 350.3538 360.5315 350327.2369 39.6599 38.5633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40515000 PRESSURE: 40515500 -302.731 -184.08 55.5265 -184.08 264.118 -65.4161 55.5265 -65.4161 -434.218 GPRESSURE: 40515500 -455.613 -391.38 -5.6343 -221.453 330.782 77.1766 14.7316 -124.043 -321.147 PRESSAVG: 40515500 -28.4666 -23.3739 35.9723 -23.3739 6.8501 5.95519 35.9723 5.95519 -16.2964 GPRESSAVG: 40515500 -27.3454 -26.2362 36.5217 -24.4349 6.20881 6.00977 34.6506 7.67864 -15.8429 TIMING: 40515500 CPU: 16934.3, 0.00928849/step Wall: 16934.3, 0.00928849/step, 24.4713 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40515500 1929.3900 10538.0394 6863.3006 90.9594 -81273.4611 507.5035 0.0000 0.0000 24379.6677 -36964.6005 309.8200 -61344.2681 -36799.9245 310.5636 -157.6102 -148.6593 350869.7735 -12.6376 -12.3265 PRESSURE: 40516000 -389.36 184.018 -55.5333 184.018 32.1599 -106.591 -55.5333 -106.591 -832.108 GPRESSURE: 40516000 -282.96 362.023 56.3176 168.892 -30.9324 -146.201 -139.032 -53.1246 -781.828 PRESSAVG: 40516000 35.8957 1.88083 38.7449 1.88083 -61.1317 12.8411 38.7449 12.8411 17.8912 GPRESSAVG: 40516000 37.6581 1.05216 39.7646 1.23225 -62.3031 12.319 38.5879 10.6878 18.0976 TIMING: 40516000 CPU: 16938.9, 0.00931907/step Wall: 16938.9, 0.00931907/step, 24.5506 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40516000 1975.6580 10538.1256 6871.5963 106.8755 -81306.4195 490.9304 0.0000 0.0000 24735.7314 -36587.5023 314.3449 -61323.2337 -36399.2874 311.8201 -396.4359 -365.2401 350339.6810 -2.4483 -2.1825 LDB: ============= START OF LOAD BALANCING ============== 16942.3 LDB: ============== END OF LOAD BALANCING =============== 16942.3 LDB: =============== DONE WITH MIGRATION ================ 16942.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16942.7 LDB: Largest compute 454 load 0.041984 is 12.8% of average load 0.328824 LDB: Average compute 0.011245 is 3.4% of average load 0.328824 LDB: TIME 16942.7 LOAD: AVG 0.328824 MAX 0.351261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16942.7 LOAD: AVG 0.328824 MAX 0.351261 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16942.7 LOAD: AVG 0.328824 MAX 0.346261 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16942.7 LDB: =============== DONE WITH MIGRATION ================ 16942.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40516500 -34.1109 56.6145 143.791 56.6145 -290.18 16.8508 143.791 16.8508 -34.3025 GPRESSURE: 40516500 -54.8494 72.801 125.083 22.8729 -287.496 2.25693 171.001 -126.31 5.18445 PRESSAVG: 40516500 3.25753 -53.7102 24.2371 -53.7102 15.6892 -3.41909 24.2371 -3.41909 -7.94803 GPRESSAVG: 40516500 2.55413 -53.2679 24.0577 -53.8273 16.3682 -4.05633 24.7217 -3.16983 -6.37209 TIMING: 40516500 CPU: 16943.6, 0.00933166/step Wall: 16943.6, 0.00933166/step, 24.5824 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40516500 1920.2478 10472.9804 6867.5107 76.4292 -81092.6622 460.3690 0.0000 0.0000 24780.9807 -36514.1445 314.9199 -61295.1252 -36326.3397 313.3429 -119.5311 -112.3871 350121.5245 3.6662 4.1834 PRESSURE: 40517000 -509.37 -48.6596 72.5917 -48.6596 -162.761 -467.052 72.5917 -467.052 -426.986 GPRESSURE: 40517000 -272.403 25.1674 -16.7846 -96.6616 -202.69 -406.931 -103.194 -605.408 -575.84 PRESSAVG: 40517000 26.6986 -29.52 37.47 -29.52 -38.0364 54.2556 37.47 54.2556 19.5657 GPRESSAVG: 40517000 27.4447 -29.1884 37.3516 -27.8302 -39.028 54.9814 37.9261 55.3635 19.2303 TIMING: 40517000 CPU: 16948.2, 0.00932537/step Wall: 16948.2, 0.00932537/step, 24.5646 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40517000 1892.8482 10384.6814 6872.3302 93.6594 -80963.0606 363.0191 0.0000 0.0000 24528.7231 -36827.7992 311.7142 -61356.5223 -36644.9527 312.2885 -366.3721 -350.3106 352011.7386 2.7427 2.5490 PRESSURE: 40517500 81.0394 -206.149 -367.204 -206.149 389.888 -111.923 -367.204 -111.923 -52.2788 GPRESSURE: 40517500 194.316 -344.641 -391.079 -8.13686 449.371 -202.245 -340.262 -73.1322 -236.782 PRESSAVG: 40517500 5.80057 -70.9902 -92.5479 -70.9902 -25.7326 12.39 -92.5479 12.39 -7.57148 GPRESSAVG: 40517500 3.97162 -69.0765 -89.9496 -71.3169 -22.7164 12.2603 -92.5639 11.531 -7.44604 TIMING: 40517500 CPU: 16952.9, 0.00932037/step Wall: 16952.9, 0.00932037/step, 24.5501 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40517500 1824.9667 10499.9392 6883.8541 99.5389 -81311.6460 680.6807 0.0000 0.0000 24625.4553 -36697.2111 312.9435 -61322.6664 -36518.5937 311.9465 139.5495 135.6352 350373.2999 -9.1678 -8.7303 LDB: ============= START OF LOAD BALANCING ============== 16957.2 LDB: ============== END OF LOAD BALANCING =============== 16957.2 LDB: =============== DONE WITH MIGRATION ================ 16957.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16957.6 LDB: Largest compute 454 load 0.042818 is 13.0% of average load 0.330051 LDB: Average compute 0.011247 is 3.4% of average load 0.330051 LDB: TIME 16957.6 LOAD: AVG 0.330051 MAX 0.357021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16957.6 LOAD: AVG 0.330051 MAX 0.357021 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16957.6 LOAD: AVG 0.330051 MAX 0.347827 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16957.6 LDB: =============== DONE WITH MIGRATION ================ 16957.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40518000 -289.772 43.1247 -51.8162 43.1247 478.711 -144.268 -51.8162 -144.268 -722.257 GPRESSURE: 40518000 -296.152 -174.518 -21.4013 146.49 357.752 -194.757 90.2975 -169.482 -536.118 PRESSAVG: 40518000 -48.1699 -111.304 9.92312 -111.304 13.5685 -17.9546 9.92312 -17.9546 7.07103 GPRESSAVG: 40518000 -48.3845 -114.193 8.23034 -111.893 14.6087 -18.8011 11.1679 -16.977 7.34223 TIMING: 40518000 CPU: 16957.6, 0.00937657/step Wall: 16957.6, 0.00937657/step, 24.6969 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40518000 2007.1477 10425.0566 6847.6712 102.0577 -81282.2007 633.5111 0.0000 0.0000 24444.9995 -36821.7570 310.6502 -61266.7565 -36646.0518 310.2861 -177.7727 -158.1727 349944.3436 -9.1768 -8.8112 PRESSURE: 40518500 -930.862 116.229 -352.903 116.229 -333.741 -195.064 -352.903 -195.064 117.933 GPRESSURE: 40518500 -783.45 -103.421 -155.677 68.2542 -374.753 -302.626 -354.249 -210.015 48.9442 PRESSAVG: 40518500 -39.2288 -81.6502 -39.1968 -81.6502 -18.057 -47.8539 -39.1968 -47.8539 -22.9235 GPRESSAVG: 40518500 -38.4159 -81.4961 -39.4791 -84.1956 -18.2155 -47.4452 -37.8949 -48.7888 -24.0154 TIMING: 40518500 CPU: 16962.2, 0.00927725/step Wall: 16962.2, 0.00927725/step, 24.434 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40518500 1858.1458 10402.2979 6900.0179 96.4999 -81073.2522 408.2662 0.0000 0.0000 24661.4567 -36746.5679 313.4010 -61408.0246 -36573.3906 310.4858 -382.2230 -369.7528 352099.0473 -26.7364 -26.8823 PRESSURE: 40519000 -657.029 116.738 -370.874 116.738 -553.211 161.976 -370.874 161.976 702.664 GPRESSURE: 40519000 -685.643 196.945 -332.332 171.231 -474.061 180.247 -263.513 56.3695 660.86 PRESSAVG: 40519000 -36.5159 -1.99135 -87.6673 -1.99135 36.7643 18.5443 -87.6673 18.5443 -10.4712 GPRESSAVG: 40519000 -35.9836 -3.79397 -87.1685 -0.0773953 37.9535 20.7064 -88.6374 18.193 -11.2701 TIMING: 40519000 CPU: 16966.9, 0.00934253/step Wall: 16966.9, 0.00934253/step, 24.6046 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40519000 1881.3806 10401.9263 6813.5782 85.3666 -81242.5413 426.1710 0.0000 0.0000 24401.6382 -37232.4803 310.0992 -61634.1186 -37053.3954 311.6191 -169.1922 -166.2810 350717.0172 -3.4076 -3.1000 LDB: ============= START OF LOAD BALANCING ============== 16972.2 LDB: ============== END OF LOAD BALANCING =============== 16972.2 LDB: =============== DONE WITH MIGRATION ================ 16972.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16972.5 LDB: Largest compute 282 load 0.043170 is 13.1% of average load 0.329822 LDB: Average compute 0.011263 is 3.4% of average load 0.329822 LDB: TIME 16972.5 LOAD: AVG 0.329822 MAX 0.356954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16972.5 LOAD: AVG 0.329822 MAX 0.356954 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16972.5 LOAD: AVG 0.329822 MAX 0.347672 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16972.5 LDB: =============== DONE WITH MIGRATION ================ 16972.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40519500 41.5478 -58.1601 -27.7981 -58.1601 -20.281 196.676 -27.7981 196.676 385.221 GPRESSURE: 40519500 61.6631 1.08899 -107.606 -70.3101 159.376 148.508 -289.342 115.796 307.702 PRESSAVG: 40519500 -3.39466 5.11073 -20.0067 5.11073 0.15525 -17.1097 -20.0067 -17.1097 -41.0037 GPRESSAVG: 40519500 -2.97791 5.16037 -22.9866 4.07167 1.48305 -19.3545 -17.7513 -17.5726 -42.0018 TIMING: 40519500 CPU: 16971.6, 0.00931091/step Wall: 16971.6, 0.00931091/step, 24.52 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40519500 1882.0441 10449.8540 6809.5014 96.0082 -81327.8767 552.1759 0.0000 0.0000 24462.7216 -37075.5714 310.8754 -61538.2930 -36897.4800 310.1298 135.4958 176.2470 349807.3026 -14.7477 -14.4989 WRITING COORDINATES TO DCD FILE AT STEP 40520000 WRITING COORDINATES TO RESTART FILE AT STEP 40520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40520000 163.055 -215.993 11.5552 -215.993 394.163 103.567 11.5552 103.567 -173.146 GPRESSURE: 40520000 128.595 -317.811 35.2164 -145.257 351.897 208.737 128.299 13.2714 -16.4316 PRESSAVG: 40520000 11.1812 -9.93834 -44.0766 -9.93834 8.13407 -17.0279 -44.0766 -17.0279 1.30851 GPRESSAVG: 40520000 12.6327 -9.33724 -46.3493 -11.6141 6.74219 -18.8529 -44.3456 -15.9953 1.74068 TIMING: 40520000 CPU: 16976.2, 0.00933221/step Wall: 16976.2, 0.00933221/step, 24.5748 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40520000 1876.7568 10456.8263 6836.8928 87.3362 -81451.8454 776.9888 0.0000 0.0000 24445.6195 -36971.4250 310.6581 -61417.0445 -36799.1698 310.0916 128.0238 154.6866 351415.5515 6.8746 7.0385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40520000 PRESSURE: 40520500 157.756 286.733 156.285 286.733 53.8571 433.586 156.285 433.586 36.2804 GPRESSURE: 40520500 235.419 337.478 327.091 254.963 2.65712 404.721 140.31 236.106 30.7918 PRESSAVG: 40520500 -7.5567 -48.6258 -48.2645 -48.6258 15.0465 -43.2342 -48.2645 -43.2342 -3.3879 GPRESSAVG: 40520500 -10.1929 -49.449 -47.7791 -48.8249 16.1136 -43.6205 -48.368 -44.0515 -3.73111 TIMING: 40520500 CPU: 16980.9, 0.00929902/step Wall: 16980.9, 0.00929901/step, 24.4861 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40520500 1890.5454 10505.3633 6825.5133 93.1984 -81353.1064 644.0168 0.0000 0.0000 24425.9371 -36968.5322 310.4080 -61394.4693 -36783.8182 310.2867 82.6310 89.6228 351243.9552 1.3673 0.7299 LDB: ============= START OF LOAD BALANCING ============== 16987 LDB: ============== END OF LOAD BALANCING =============== 16987 LDB: =============== DONE WITH MIGRATION ================ 16987 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16987.4 LDB: Largest compute 3083 load 0.041960 is 12.7% of average load 0.329780 LDB: Average compute 0.011265 is 3.4% of average load 0.329780 LDB: TIME 16987.4 LOAD: AVG 0.32978 MAX 0.354903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 16987.4 LOAD: AVG 0.32978 MAX 0.354903 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 16987.4 LOAD: AVG 0.32978 MAX 0.347308 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 16987.4 LDB: =============== DONE WITH MIGRATION ================ 16987.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40521000 -247.11 -212.835 313.833 -212.835 -183.743 -360.4 313.833 -360.4 -509.348 GPRESSURE: 40521000 -283.879 -304.218 517.169 -122.731 -233.374 -104.521 272.714 -324.582 -393.747 PRESSAVG: 40521000 2.11846 4.5305 -12.5717 4.5305 8.87181 20.6833 -12.5717 20.6833 -11.9673 GPRESSAVG: 40521000 2.66865 6.73154 -10.8936 6.30422 8.03899 21.0204 -11.6173 21.515 -10.4864 TIMING: 40521000 CPU: 16985.5, 0.00929591/step Wall: 16985.5, 0.00929591/step, 24.4766 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40521000 1918.4117 10484.4619 6864.8100 78.0291 -81102.2731 370.4392 0.0000 0.0000 24309.5762 -37076.5451 308.9293 -61386.1212 -36908.6401 309.6964 -313.4005 -303.6667 350245.2791 -0.3257 0.0737 PRESSURE: 40521500 -54.2068 -78.493 340.335 -78.493 -102.605 88.0726 340.335 88.0726 -268.978 GPRESSURE: 40521500 37.1795 -91.6068 274.808 -224.644 9.16088 44.7789 210.57 180.121 -368.284 PRESSAVG: 40521500 -29.0481 -56.74 25.059 -56.74 -7.32471 52.3399 25.059 52.3399 -19.7733 GPRESSAVG: 40521500 -27.8754 -58.5568 23.7998 -57.0895 -4.94286 53.0398 25.0245 54.6877 -18.6373 TIMING: 40521500 CPU: 16990.2, 0.00930315/step Wall: 16990.2, 0.00930315/step, 24.4944 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40521500 1874.7214 10446.6845 6885.1390 89.3342 -81531.2852 715.4181 0.0000 0.0000 24526.8023 -36993.1858 311.6898 -61519.9881 -36820.0979 310.3007 -141.9299 -107.3147 350111.6619 -18.7154 -17.1518 PRESSURE: 40522000 266.598 -33.9036 104.5 -33.9036 127.782 -116.611 104.5 -116.611 131.714 GPRESSURE: 40522000 277.496 -89.1614 181.742 -78.5394 192.898 -138.943 10.7039 -70.5785 65.0094 PRESSAVG: 40522000 11.1372 -19.3473 32.3216 -19.3473 25.435 65.625 32.3216 65.625 -26.7126 GPRESSAVG: 40522000 10.089 -19.4801 31.2224 -19.916 24.6 66.3975 32.8265 66.3231 -25.4603 TIMING: 40522000 CPU: 16994.8, 0.00928094/step Wall: 16994.8, 0.00928094/step, 24.4347 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40522000 1940.3820 10518.0195 6910.5867 96.9084 -81358.9139 570.9701 0.0000 0.0000 24332.3843 -36989.6629 309.2191 -61322.0472 -36804.9823 310.4612 175.3647 178.4677 349444.4870 3.2865 3.0762 PRESSURE: 40522500 -425.905 -47.2963 20.5528 -47.2963 244.659 -77.8232 20.5528 -77.8232 -158.83 GPRESSURE: 40522500 -280.829 -189.548 8.51669 -0.426767 255.279 -311.331 11.7598 12.8322 -245.728 PRESSAVG: 40522500 7.95594 -5.55445 25.6892 -5.55445 30.4984 -21.699 25.6892 -21.699 6.64363 GPRESSAVG: 40522500 6.93351 -5.75835 26.3699 -3.69296 28.223 -22.2171 26.3815 -21.9763 6.46075 TIMING: 40522500 CPU: 16999.5, 0.00926995/step Wall: 16999.5, 0.00926996/step, 24.4044 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40522500 1923.0156 10432.6090 6864.4314 92.9905 -81125.2901 446.5797 0.0000 0.0000 24433.4695 -36932.1944 310.5037 -61365.6639 -36752.2984 310.8105 -113.3586 -90.4260 350334.2894 15.0327 13.8724 LDB: ============= START OF LOAD BALANCING ============== 17001.9 LDB: ============== END OF LOAD BALANCING =============== 17001.9 LDB: =============== DONE WITH MIGRATION ================ 17001.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17002.3 LDB: Largest compute 1576 load 0.042608 is 12.9% of average load 0.330583 LDB: Average compute 0.011274 is 3.4% of average load 0.330583 LDB: TIME 17002.3 LOAD: AVG 0.330583 MAX 0.361841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17002.3 LOAD: AVG 0.330583 MAX 0.361841 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17002.3 LOAD: AVG 0.330583 MAX 0.34776 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17002.3 LDB: =============== DONE WITH MIGRATION ================ 17002.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40523000 -95.4991 240.227 116.81 240.227 440.593 60.1746 116.81 60.1746 -33.713 GPRESSURE: 40523000 44.2832 150.198 67.7599 185.777 273.382 9.23729 76.7248 226.39 104.814 PRESSAVG: 40523000 -3.38277 -33.8167 36.9415 -33.8167 35.6531 13.8579 36.9415 13.8579 26.4517 GPRESSAVG: 40523000 -3.71643 -33.5943 36.2699 -34.1202 34.9231 14.3247 37.7842 14.8432 26.2371 TIMING: 40523000 CPU: 17004.1, 0.00926974/step Wall: 17004.1, 0.00926974/step, 24.4026 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40523000 1956.4896 10466.1620 6869.9143 88.2341 -81536.0316 604.7833 0.0000 0.0000 24611.7812 -36938.6670 312.7697 -61550.4482 -36755.9790 310.6905 103.7935 140.8262 350087.8219 19.5740 19.1479 PRESSURE: 40523500 25.1131 13.1197 234.267 13.1197 -89.7723 -77.5985 234.267 -77.5985 367.083 GPRESSURE: 40523500 37.8974 71.3454 165.728 -25.1515 -8.89027 13.6619 102.196 -212.556 245.796 PRESSAVG: 40523500 50.6446 -37.6064 -57.29 -37.6064 -36.5991 43.7479 -57.29 43.7479 9.33871 GPRESSAVG: 40523500 49.5125 -38.1656 -56.4483 -37.4791 -34.3699 43.9966 -54.9372 44.8828 10.4162 TIMING: 40523500 CPU: 17008.7, 0.00930977/step Wall: 17008.7, 0.00930977/step, 24.5067 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40523500 1880.0751 10501.7521 6938.3749 93.7501 -81157.1317 435.3229 0.0000 0.0000 24498.8154 -36809.0412 311.3341 -61307.8566 -36631.6966 310.9936 100.8080 91.6011 348941.7853 7.7947 8.5196 PRESSURE: 40524000 -513.778 264.989 128.018 264.989 -250.953 -42.7237 128.018 -42.7237 -4.98056 GPRESSURE: 40524000 -471.106 310.028 81.9656 148.754 -345.205 -34.2528 175.937 112.765 68.1044 PRESSAVG: 40524000 -39.1487 -59.8017 -49.3203 -59.8017 28.803 13.08 -49.3203 13.08 -14.337 GPRESSAVG: 40524000 -38.8687 -58.2765 -48.8209 -60.6296 29.7988 13.4877 -50.4218 14.9516 -14.7233 TIMING: 40524000 CPU: 17013.4, 0.00925606/step Wall: 17013.4, 0.00925606/step, 24.364 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40524000 1900.9694 10356.5261 6998.2712 90.9126 -81228.0657 497.7051 0.0000 0.0000 24677.9507 -36705.7306 313.6106 -61383.6813 -36531.6463 311.0311 -256.5707 -249.4023 349925.2306 -8.2276 -7.9311 LDB: ============= START OF LOAD BALANCING ============== 17016.8 LDB: ============== END OF LOAD BALANCING =============== 17016.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17016.8 LDB: ============= START OF LOAD BALANCING ============== 17017.1 LDB: Largest compute 166 load 0.041521 is 12.6% of average load 0.329355 LDB: Average compute 0.011281 is 3.4% of average load 0.329355 LDB: TIME 17017.1 LOAD: AVG 0.329355 MAX 0.354838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17017.1 LOAD: AVG 0.329355 MAX 0.354838 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17017.1 LOAD: AVG 0.329355 MAX 0.346865 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17017.1 LDB: =============== DONE WITH MIGRATION ================ 17017.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40524500 -555.796 -247.995 -186.469 -247.995 3.98933 -345.601 -186.469 -345.601 -178.454 GPRESSURE: 40524500 -607.028 -143.736 -195.753 -215.336 -44.5565 -345.828 -270.05 -320.468 -82.3525 PRESSAVG: 40524500 -29.1235 -28.7818 -15.0851 -28.7818 20.0072 -14.4214 -15.0851 -14.4214 -8.40887 GPRESSAVG: 40524500 -28.3325 -29.8569 -14.5328 -29.6815 19.9 -14.9714 -16.2533 -14.1383 -8.48205 TIMING: 40524500 CPU: 17018, 0.00928984/step Wall: 17018, 0.00928984/step, 24.4516 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40524500 1927.4387 10392.1596 6958.4318 85.6712 -81000.1722 380.1272 0.0000 0.0000 24516.8479 -36739.4958 311.5633 -61256.3437 -36547.3170 310.9662 -243.4202 -244.6455 350150.5513 -5.8417 -5.6382 WRITING COORDINATES TO DCD FILE AT STEP 40525000 WRITING COORDINATES TO RESTART FILE AT STEP 40525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40525000 -282.201 8.44356 -123.796 8.44356 161.425 -318.959 -123.796 -318.959 -358.548 GPRESSURE: 40525000 -386.434 40.7647 -89.4704 139.527 236.168 -381.936 -263.471 -212.454 -249.974 PRESSAVG: 40525000 14.6515 -30.0429 -27.2784 -30.0429 61.5871 18.8661 -27.2784 18.8661 -0.603399 GPRESSAVG: 40525000 13.4968 -30.6156 -27.0675 -28.9227 60.0285 17.5769 -25.7088 19.1022 -0.40783 TIMING: 40525000 CPU: 17022.7, 0.00944424/step Wall: 17022.7, 0.00944424/step, 24.8567 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40525000 1919.2112 10447.9152 6908.7230 99.2931 -81431.7841 577.0583 0.0000 0.0000 24586.4798 -36893.1036 312.4482 -61479.5833 -36705.8724 312.1275 -159.7749 -133.4131 349518.9731 25.2117 24.3725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40525000 PRESSURE: 40525500 111.056 -100.619 218.104 -100.619 530.435 93.7958 218.104 93.7958 373.266 GPRESSURE: 40525500 45.6778 -36.2842 311.259 -115.871 654.108 134.261 145.324 79.5268 390.259 PRESSAVG: 40525500 -29.6065 -58.1429 -3.63759 -58.1429 46.8176 21.8433 -3.63759 21.8433 -21.718 GPRESSAVG: 40525500 -27.5176 -58.8984 -2.95556 -59.3178 49.0455 20.4886 -3.1019 19.7723 -22.1586 TIMING: 40525500 CPU: 17027.5, 0.00950146/step Wall: 17027.5, 0.00950146/step, 25.006 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40525500 1922.7011 10403.6020 6909.5728 91.7956 -81482.5024 800.4330 0.0000 0.0000 24417.9522 -36936.4457 310.3065 -61354.3979 -36764.9331 310.8328 338.2525 363.3483 350372.7771 -1.5023 -0.2103 LDB: ============= START OF LOAD BALANCING ============== 17031.8 LDB: ============== END OF LOAD BALANCING =============== 17031.8 LDB: =============== DONE WITH MIGRATION ================ 17031.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17032.2 LDB: Largest compute 282 load 0.041191 is 12.5% of average load 0.330682 LDB: Average compute 0.011300 is 3.4% of average load 0.330682 LDB: TIME 17032.2 LOAD: AVG 0.330682 MAX 0.365138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17032.2 LOAD: AVG 0.330682 MAX 0.365138 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17032.2 LOAD: AVG 0.330682 MAX 0.348445 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17032.2 LDB: =============== DONE WITH MIGRATION ================ 17032.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40526000 -74.3166 -297.738 332.829 -297.738 -320.077 -79.7593 332.829 -79.7593 -1560.86 GPRESSURE: 40526000 -115.774 -274.372 262.63 -239.119 -351.18 -142.22 229.929 -119.137 -1442.43 PRESSAVG: 40526000 -58.2763 -28.1437 -65.1942 -28.1437 76.9551 14.2884 -65.1942 14.2884 -1.62705 GPRESSAVG: 40526000 -57.8841 -29.0749 -64.0281 -26.3406 77.5235 14.8122 -67.007 14.973 -2.4132 TIMING: 40526000 CPU: 17032.2, 0.00934831/step Wall: 17032.2, 0.00934831/step, 24.6016 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40526000 1941.0027 10383.6779 6879.2189 81.7067 -81230.8075 520.9330 0.0000 0.0000 24316.0377 -37108.2307 309.0114 -61424.2684 -36939.0943 310.6236 -651.7504 -636.4624 350778.6018 5.6839 5.7421 PRESSURE: 40526500 157.725 -364.908 112.81 -364.908 257.571 -41.5163 112.81 -41.5163 43.3778 GPRESSURE: 40526500 181.452 -118.794 212.553 -208.457 170.191 -19.7235 76.8039 57.651 142.222 PRESSAVG: 40526500 -17.7987 -3.08225 -66.2308 -3.08225 27.2318 -50.2138 -66.2308 -50.2138 -43.6568 GPRESSAVG: 40526500 -17.9284 -3.47747 -65.8682 -1.76856 26.7828 -50.7183 -66.4061 -49.7506 -43.6122 TIMING: 40526500 CPU: 17036.8, 0.00927997/step Wall: 17036.8, 0.00927997/step, 24.4205 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40526500 1882.8691 10403.9314 6894.9022 109.4658 -81216.8031 689.2739 0.0000 0.0000 24393.7799 -36842.5808 309.9993 -61236.3606 -36668.9741 310.5776 152.8913 164.6218 350141.9677 -11.4079 -11.5859 PRESSURE: 40527000 125.56 353.232 102.691 353.232 390.705 -12.2481 102.691 -12.2481 305.256 GPRESSURE: 40527000 321.726 258.156 -12.1355 206.454 229.729 -51.3623 112.254 -76.5076 308.316 PRESSAVG: 40527000 -25.4751 -20.2643 -52.2939 -20.2643 18.722 -14.9654 -52.2939 -14.9654 -28.6019 GPRESSAVG: 40527000 -25.3694 -19.1656 -52.8571 -22.6223 19.1383 -15.9877 -52.7406 -15.6721 -29.0481 TIMING: 40527000 CPU: 17041.5, 0.00930823/step Wall: 17041.5, 0.00930823/step, 24.4936 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40527000 1834.6084 10622.5443 6900.9005 87.5314 -81333.8001 688.1964 0.0000 0.0000 24338.6025 -36861.4167 309.2981 -61200.0192 -36672.6110 310.4993 273.8405 286.5906 350300.1042 -11.7850 -11.7597 LDB: ============= START OF LOAD BALANCING ============== 17046.7 LDB: ============== END OF LOAD BALANCING =============== 17046.7 LDB: =============== DONE WITH MIGRATION ================ 17046.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17047.1 LDB: Largest compute 1030 load 0.041682 is 12.7% of average load 0.329438 LDB: Average compute 0.011258 is 3.4% of average load 0.329438 LDB: TIME 17047.1 LOAD: AVG 0.329438 MAX 0.357797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17047.1 LOAD: AVG 0.329438 MAX 0.357797 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17047.1 LOAD: AVG 0.329438 MAX 0.347285 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17047.1 LDB: =============== DONE WITH MIGRATION ================ 17047.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40527500 244.08 -31.8404 30.6394 -31.8404 -304.036 -506.563 30.6394 -506.563 -308.43 GPRESSURE: 40527500 190.385 -18.6879 -42.8922 139.838 -213.265 -485.141 216.659 -382.337 -327.977 PRESSAVG: 40527500 -55.3925 -6.35788 17.4408 -6.35788 84.1417 -0.127137 17.4408 -0.127137 -18.2573 GPRESSAVG: 40527500 -56.1513 -7.1514 16.2733 -7.33592 84.3886 1.02553 16.7321 1.64413 -18.1938 TIMING: 40527500 CPU: 17046.1, 0.00930794/step Wall: 17046.1, 0.00930794/step, 24.4915 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40527500 1934.5619 10392.9383 6937.2346 83.3810 -81191.2598 446.0260 0.0000 0.0000 24552.1589 -36844.9591 312.0120 -61397.1180 -36672.5026 311.3087 -122.7953 -116.9523 349783.8682 3.4973 3.3478 PRESSURE: 40528000 -463.078 88.4791 147.204 88.4791 -260.977 -16.3324 147.204 -16.3324 -77.0747 GPRESSURE: 40528000 -550.65 111.312 246.017 -60.3765 -125.85 -257.238 -41.3724 268.603 -39.9146 PRESSAVG: 40528000 10.9118 -12.0443 19.3163 -12.0443 34.805 29.2577 19.3163 29.2577 0.0945342 GPRESSAVG: 40528000 10.5967 -12.5485 20.623 -11.4415 33.7466 29.0471 17.1944 29.2144 -1.96398 TIMING: 40528000 CPU: 17050.7, 0.009242/step Wall: 17050.7, 0.009242/step, 24.3167 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40528000 1922.4132 10497.2329 6914.6064 83.3170 -81540.7521 631.7597 0.0000 0.0000 24650.7182 -36840.7045 313.2645 -61491.4228 -36666.0671 311.5161 -267.0433 -238.8049 348305.5490 15.2705 14.1264 PRESSURE: 40528500 -118.339 345.849 -307.835 345.849 442.275 197.065 -307.835 197.065 199.093 GPRESSURE: 40528500 -158.647 237.517 -379.225 259.59 626.709 248.934 -261.162 230.868 168.42 PRESSAVG: 40528500 60.8361 36.9184 -16.3608 36.9184 -22.4607 5.99217 -16.3608 5.99217 -18.624 GPRESSAVG: 40528500 58.9726 36.8674 -17.6376 35.9522 -22.7585 6.60565 -14.9201 7.02718 -18.6696 TIMING: 40528500 CPU: 17055.4, 0.00927573/step Wall: 17055.4, 0.00927573/step, 24.4042 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40528500 1928.1555 10442.4687 6911.4365 85.9565 -81483.6788 570.4726 0.0000 0.0000 24624.6991 -36920.4899 312.9339 -61545.1890 -36742.3892 311.7138 174.3433 212.1608 351205.4455 6.5838 5.8482 LDB: ============= START OF LOAD BALANCING ============== 17061.5 LDB: ============== END OF LOAD BALANCING =============== 17061.5 LDB: =============== DONE WITH MIGRATION ================ 17061.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17061.9 LDB: Largest compute 1184 load 0.041693 is 12.6% of average load 0.329681 LDB: Average compute 0.011267 is 3.4% of average load 0.329681 LDB: TIME 17061.9 LOAD: AVG 0.329681 MAX 0.358306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17061.9 LOAD: AVG 0.329681 MAX 0.358306 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17061.9 LOAD: AVG 0.329681 MAX 0.347249 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17061.9 LDB: =============== DONE WITH MIGRATION ================ 17061.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40529000 -891.105 -138.845 -241.324 -138.845 -777.54 -211.164 -241.324 -211.164 -685.005 GPRESSURE: 40529000 -715.55 -165.705 -157.788 26.8663 -935.723 -338.861 -161.184 -178.542 -663.655 PRESSAVG: 40529000 18.718 14.404 25.669 14.404 -20.874 21.2585 25.669 21.2585 25.2721 GPRESSAVG: 40529000 18.7189 15.1197 25.5652 14.5727 -20.3763 22.4088 25.876 21.3646 25.5396 TIMING: 40529000 CPU: 17060, 0.00928064/step Wall: 17060, 0.00928064/step, 24.4158 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40529000 1996.4207 10436.8513 6913.0310 74.9896 -81362.4471 414.4440 0.0000 0.0000 24545.0294 -36981.6812 311.9214 -61526.7105 -36800.2076 311.0988 -784.5498 -771.6426 350668.9651 7.7054 7.9607 PRESSURE: 40529500 -198.897 -107.739 391.761 -107.739 139.578 6.64266 391.761 6.64266 -659.302 GPRESSURE: 40529500 -118.588 110.475 411.383 -33.4593 0.523605 42.4602 295.926 -11.7249 -511.025 PRESSAVG: 40529500 29.5858 1.82278 37.094 1.82278 13.6844 16.161 37.094 16.161 -19.0158 GPRESSAVG: 40529500 29.6819 3.33951 36.6923 2.09364 14.06 13.7574 38.1572 18.7876 -19.7124 TIMING: 40529500 CPU: 17064.6, 0.00922428/step Wall: 17064.6, 0.00922428/step, 24.2663 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40529500 1957.0385 10520.4995 6843.6753 91.5527 -81347.5261 550.4772 0.0000 0.0000 24631.7383 -36752.5445 313.0233 -61384.2829 -36577.4098 310.8679 -239.5405 -209.6964 351053.5776 8.0848 8.0098 WRITING COORDINATES TO DCD FILE AT STEP 40530000 WRITING COORDINATES TO RESTART FILE AT STEP 40530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40530000 -123.611 -363.053 -301.079 -363.053 -98.4771 -93.0298 -301.079 -93.0298 82.4217 GPRESSURE: 40530000 -128.208 -186.908 -292.165 -335.593 -123.843 -118.182 -85.9758 -21.1096 183.772 PRESSAVG: 40530000 -16.3322 -9.89123 -14.461 -9.89123 -6.01797 18.2354 -14.461 18.2354 -16.4384 GPRESSAVG: 40530000 -16.7632 -10.593 -15.2361 -9.16478 -1.787 20.2159 -14.2282 17.2498 -16.57 TIMING: 40530000 CPU: 17069.3, 0.00926442/step Wall: 17069.3, 0.00926442/step, 24.3706 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40530000 1864.7838 10531.2597 6839.7254 95.5019 -81156.5888 530.7666 0.0000 0.0000 24431.1685 -36863.3829 310.4745 -61294.5514 -36677.9969 311.6871 -46.5556 -22.7596 350537.1468 -12.9295 -11.7067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40530000 PRESSURE: 40530500 -201.344 -65.2039 -251.181 -65.2039 -351.769 -296.305 -251.181 -296.305 -6.00784 GPRESSURE: 40530500 -62.0994 -103.657 -83.2979 -122.883 -430.582 -308.435 -180.579 -373.432 -75.944 PRESSAVG: 40530500 45.3782 54.6731 -50.5509 54.6731 17.5255 -5.56316 -50.5509 -5.56316 -5.79888 GPRESSAVG: 40530500 43.737 55.4663 -50.9391 52.9743 17.991 -4.33083 -50.082 -3.8913 -4.52322 TIMING: 40530500 CPU: 17073.9, 0.0092378/step Wall: 17073.9, 0.00923779/step, 24.2992 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40530500 1924.2337 10462.3607 6858.6583 91.2542 -81373.4543 603.5882 0.0000 0.0000 24443.2170 -36990.1422 310.6276 -61433.3592 -36819.3764 311.0058 -186.3735 -189.5417 350721.5132 19.0349 19.0683 LDB: ============= START OF LOAD BALANCING ============== 17076.3 LDB: ============== END OF LOAD BALANCING =============== 17076.3 LDB: =============== DONE WITH MIGRATION ================ 17076.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17076.7 LDB: Largest compute 1030 load 0.043251 is 13.2% of average load 0.328816 LDB: Average compute 0.011246 is 3.4% of average load 0.328816 LDB: TIME 17076.7 LOAD: AVG 0.328816 MAX 0.353761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17076.7 LOAD: AVG 0.328816 MAX 0.353761 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17076.7 LOAD: AVG 0.328816 MAX 0.34669 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17076.7 LDB: =============== DONE WITH MIGRATION ================ 17076.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40531000 611.984 118.02 211.205 118.02 168.37 145.785 211.205 145.785 173.757 GPRESSURE: 40531000 564.867 123.08 217.978 37.8926 224.974 166.367 316.167 247.637 132.218 PRESSAVG: 40531000 39.1147 15.7733 27.2849 15.7733 -7.40813 -77.0856 27.2849 -77.0856 -0.750159 GPRESSAVG: 40531000 38.7321 14.9844 27.8407 16.329 -9.43513 -75.0391 27.0194 -76.429 -1.06561 TIMING: 40531000 CPU: 17078.5, 0.0092394/step Wall: 17078.5, 0.0092394/step, 24.3022 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40531000 1913.7682 10386.7734 6896.9395 82.1454 -81498.6720 751.0731 0.0000 0.0000 24472.8684 -36995.1038 311.0044 -61467.9722 -36816.9230 311.2293 318.0369 307.3531 349446.4378 10.3188 9.4104 PRESSURE: 40531500 234.323 -441.781 -49.7681 -441.781 282.782 60.0549 -49.7681 60.0549 51.2288 GPRESSURE: 40531500 123.611 -392.116 83.736 -357.184 246.862 1.45299 -61.6926 127.498 245.224 PRESSAVG: 40531500 44.5709 -33.1142 -63.2194 -33.1142 -20.8748 -0.126268 -63.2194 -0.126268 13.1404 GPRESSAVG: 40531500 45.2431 -31.326 -62.0152 -32.4101 -20.8427 -0.491637 -62.3185 -2.94288 12.5341 TIMING: 40531500 CPU: 17083.1, 0.00921462/step Wall: 17083.1, 0.00921462/step, 24.2357 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40531500 1935.9318 10506.6055 6854.5475 92.2777 -81258.6667 549.2600 0.0000 0.0000 24165.5349 -37154.5093 307.0988 -61320.0442 -36979.1037 309.9116 189.4444 205.2323 350689.0932 12.2789 12.3115 PRESSURE: 40532000 197.178 251.531 -25.1811 251.531 -119.109 -71.5039 -25.1811 -71.5039 286.829 GPRESSURE: 40532000 270.055 241.746 93.5485 78.7573 2.09914 4.71108 177.145 -92.5112 142.369 PRESSAVG: 40532000 57.0037 18.446 -12.0356 18.446 51.5493 32.278 -12.0356 32.278 -17.9479 GPRESSAVG: 40532000 57.5642 18.8926 -11.9339 19.068 51.4077 29.5181 -13.4453 32.4406 -18.7243 TIMING: 40532000 CPU: 17087.7, 0.00919664/step Wall: 17087.7, 0.00919664/step, 24.1872 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40532000 1908.8359 10509.1618 6880.9032 85.5888 -81423.0709 466.6500 0.0000 0.0000 24453.4233 -37118.5079 310.7573 -61571.9311 -36936.4704 309.4729 121.6328 138.1745 348869.2279 30.2017 30.0825 LDB: ============= START OF LOAD BALANCING ============== 17091.1 LDB: ============== END OF LOAD BALANCING =============== 17091.1 LDB: =============== DONE WITH MIGRATION ================ 17091.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17091.5 LDB: Largest compute 3084 load 0.041972 is 12.7% of average load 0.331093 LDB: Average compute 0.011298 is 3.4% of average load 0.331093 LDB: TIME 17091.5 LOAD: AVG 0.331093 MAX 0.357907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17091.5 LOAD: AVG 0.331093 MAX 0.357907 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17091.5 LOAD: AVG 0.331093 MAX 0.348967 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17091.5 LDB: =============== DONE WITH MIGRATION ================ 17091.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40532500 430.657 138.064 -763.1 138.064 -96.4863 -379.333 -763.1 -379.333 -316.676 GPRESSURE: 40532500 212.147 225.169 -679.43 43.6671 19.5325 -345.937 -533.321 -341.264 -152.19 PRESSAVG: 40532500 -2.17917 40.5792 -27.8582 40.5792 26.355 16.0088 -27.8582 16.0088 -10.3899 GPRESSAVG: 40532500 -2.85902 37.847 -27.6325 41.6576 25.3859 16.7831 -27.7442 15.0186 -11.0431 TIMING: 40532500 CPU: 17092.3, 0.00927745/step Wall: 17092.3, 0.00927745/step, 24.3984 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40532500 1945.1612 10546.5372 6851.5163 89.6581 -81435.8596 527.0451 0.0000 0.0000 24555.9964 -36919.9453 312.0608 -61475.9417 -36745.1996 310.4625 5.8315 26.4963 350425.5589 4.5953 3.8279 PRESSURE: 40533000 42.1617 56.1209 331.55 56.1209 30.4923 168.455 331.55 168.455 208.641 GPRESSURE: 40533000 114.498 165.795 313.765 -94.1674 82.254 62.4178 354.768 300.989 100.332 PRESSAVG: 40533000 -44.1814 -4.51797 16.9548 -4.51797 -55.057 3.11613 16.9548 3.11613 6.65481 GPRESSAVG: 40533000 -44.9157 -3.37688 16.8417 -4.60408 -56.3222 2.65867 17.2451 3.02736 7.57245 TIMING: 40533000 CPU: 17097, 0.0092885/step Wall: 17097, 0.0092885/step, 24.4262 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40533000 1899.1865 10406.9172 6916.9606 92.3742 -81421.0256 558.8988 0.0000 0.0000 24388.2788 -37158.4095 309.9294 -61546.6883 -36982.4716 311.5060 93.7650 99.0280 350587.7374 -30.8612 -31.2218 PRESSURE: 40533500 -335.751 -149.743 236.111 -149.743 -370.11 -76.7098 236.111 -76.7098 -668.242 GPRESSURE: 40533500 -398.71 46.8933 365.655 -149.484 -214.006 -8.99925 6.68701 -53.4422 -691.513 PRESSAVG: 40533500 -8.87506 -20.7373 -7.39042 -20.7373 8.39603 -42.6956 -7.39042 -42.6956 -1.89734 GPRESSAVG: 40533500 -5.53732 -21.8189 -7.30537 -22.8965 6.97838 -43.1579 -7.36342 -41.684 -2.32962 TIMING: 40533500 CPU: 17101.6, 0.00924749/step Wall: 17101.6, 0.00924749/step, 24.3171 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40533500 1933.7138 10423.2726 6967.5434 99.6113 -81554.9306 605.3905 0.0000 0.0000 24527.6957 -36997.7032 311.7011 -61525.3989 -36818.6891 310.6812 -458.0342 -434.7428 350245.4247 -0.7921 -0.2962 LDB: ============= START OF LOAD BALANCING ============== 17105.9 LDB: ============== END OF LOAD BALANCING =============== 17105.9 LDB: =============== DONE WITH MIGRATION ================ 17105.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17106.3 LDB: Largest compute 3381 load 0.040102 is 12.2% of average load 0.329621 LDB: Average compute 0.011288 is 3.4% of average load 0.329621 LDB: TIME 17106.3 LOAD: AVG 0.329621 MAX 0.359981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17106.3 LOAD: AVG 0.329621 MAX 0.359981 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17106.3 LOAD: AVG 0.329621 MAX 0.347532 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17106.3 LDB: =============== DONE WITH MIGRATION ================ 17106.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40534000 -272.637 3.91278 -46.5905 3.91278 45.5805 -265.549 -46.5905 -265.549 158.257 GPRESSURE: 40534000 -217.34 63.4498 -80.5195 13.2018 145.371 -332.034 -77.6137 -226.639 79.8856 PRESSAVG: 40534000 -67.3932 17.0897 10.1536 17.0897 48.8151 15.1881 10.1536 15.1881 10.2436 GPRESSAVG: 40534000 -68.5159 16.3133 10.7612 16.7758 47.7914 16.272 11.8119 9.91357 10.4264 TIMING: 40534000 CPU: 17106.3, 0.00929669/step Wall: 17106.3, 0.00929669/step, 24.4451 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40534000 1947.0499 10471.8895 6841.3791 92.8261 -81609.4247 661.9665 0.0000 0.0000 24304.3663 -37289.9472 308.8630 -61594.3135 -37115.4312 310.8345 -22.9330 2.6389 350631.7903 -2.7782 -3.4327 PRESSURE: 40534500 -132.533 -98.6901 254.728 -98.6901 -307.156 405.964 254.728 405.964 -9.05607 GPRESSURE: 40534500 -122.622 -117.464 200.922 -202.426 -160.397 398.883 80.1578 427.293 -106.933 PRESSAVG: 40534500 -78.3832 36.6905 -17.1038 36.6905 108.953 41.4957 -17.1038 41.4957 31.1574 GPRESSAVG: 40534500 -79.9974 35.4906 -17.3609 36.2132 109.481 42.0853 -18.034 43.7376 31.0098 TIMING: 40534500 CPU: 17110.9, 0.00925892/step Wall: 17110.9, 0.00925892/step, 24.3445 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40534500 1913.1684 10447.9857 6842.2580 84.1029 -81614.1629 582.7098 0.0000 0.0000 24393.7923 -37350.1458 309.9995 -61743.9381 -37166.1554 310.0100 -149.5816 -129.9842 349278.6487 20.5759 20.1644 WRITING COORDINATES TO DCD FILE AT STEP 40535000 WRITING COORDINATES TO RESTART FILE AT STEP 40535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40535000 -3.93802 -174.195 74.5729 -174.195 -131.82 449.152 74.5729 449.152 -303.988 GPRESSURE: 40535000 -66.1487 -136.944 32.241 -102.546 -24.2676 317.157 118.634 291.654 -279.763 PRESSAVG: 40535000 -69.3096 25.0449 8.35788 25.0449 49.4689 30.7364 8.35788 30.7364 -6.80049 GPRESSAVG: 40535000 -69.1773 28.1846 8.28278 26.3858 50.187 30.9652 10.4611 31.962 -8.22647 TIMING: 40535000 CPU: 17115.7, 0.00955197/step Wall: 17115.7, 0.00955197/step, 25.1137 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40535000 1914.7789 10440.5868 6879.0658 89.4285 -81497.6678 489.5599 0.0000 0.0000 24385.7378 -37298.5101 309.8971 -61684.2479 -37114.0477 309.7410 -146.5822 -123.3932 351018.1720 -8.8804 -9.0723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40535000 LDB: ============= START OF LOAD BALANCING ============== 17120.9 LDB: ============== END OF LOAD BALANCING =============== 17120.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17120.9 LDB: ============= START OF LOAD BALANCING ============== 17121.3 LDB: Largest compute 1030 load 0.041207 is 12.5% of average load 0.329940 LDB: Average compute 0.011293 is 3.4% of average load 0.329940 LDB: TIME 17121.3 LOAD: AVG 0.32994 MAX 0.359826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17121.3 LOAD: AVG 0.32994 MAX 0.359826 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17121.3 LOAD: AVG 0.32994 MAX 0.347219 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17121.3 LDB: =============== DONE WITH MIGRATION ================ 17121.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40535500 211.586 330.497 92.307 330.497 504.457 111.773 92.307 111.773 -453.825 GPRESSURE: 40535500 335.233 292.632 137.779 169.746 397.628 138.983 68.9753 110.152 -436.362 PRESSAVG: 40535500 17.7207 31.8002 25.8612 31.8002 16.6893 -56.533 25.8612 -56.533 -8.98486 GPRESSAVG: 40535500 15.7587 31.0166 26.284 29.4397 17.0121 -55.7701 27.1938 -55.8565 -7.03878 TIMING: 40535500 CPU: 17120.3, 0.00933387/step Wall: 17120.3, 0.00933387/step, 24.539 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40535500 1860.2657 10380.2973 6946.4030 101.4701 -81448.3949 455.4062 0.0000 0.0000 24479.1978 -37225.3549 311.0848 -61704.5526 -37046.6982 309.1132 87.4060 98.8332 348427.5799 8.4751 8.5773 PRESSURE: 40536000 93.0224 265.571 -98.7978 265.571 393.004 -161.554 -98.7978 -161.554 -526.825 GPRESSURE: 40536000 260.267 284.108 -2.4261 210.409 336.783 -174.609 -134.489 -268.063 -551.992 PRESSAVG: 40536000 -34.9347 -17.1964 26.9543 -17.1964 41.8924 -62.5478 26.9543 -62.5478 -12.415 GPRESSAVG: 40536000 -36.4029 -17.6321 27.4751 -17.4913 41.9559 -64.015 25.7489 -61.7709 -12.4414 TIMING: 40536000 CPU: 17125, 0.00927282/step Wall: 17125, 0.00927282/step, 24.3772 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40536000 1860.0720 10318.5943 6855.3959 87.0540 -81524.6918 605.2351 0.0000 0.0000 24485.7081 -37312.6324 311.1676 -61798.3405 -37121.4732 309.3455 -13.5994 15.0192 349418.0887 -1.8191 -2.2961 PRESSURE: 40536500 259.705 75.3045 276.884 75.3045 372.042 267.494 276.884 267.494 -491.436 GPRESSURE: 40536500 297.026 176.997 202.331 -279.614 320.69 186.621 267.797 263.875 -471.268 PRESSAVG: 40536500 -29.0019 9.04595 31.6785 9.04595 74.2435 -51.4442 31.6785 -51.4442 -11.3152 GPRESSAVG: 40536500 -29.1815 9.54805 29.9631 9.78537 74.7344 -50.86 32.204 -51.5619 -10.8439 TIMING: 40536500 CPU: 17129.6, 0.00921539/step Wall: 17129.6, 0.00921539/step, 24.225 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40536500 1943.8220 10329.6343 6899.1756 86.7174 -81712.5336 789.8594 0.0000 0.0000 24398.9073 -37264.4176 310.0645 -61663.3248 -37075.8801 309.3953 46.7702 48.8160 350764.0380 11.3088 11.5697 LDB: ============= START OF LOAD BALANCING ============== 17135.7 LDB: ============== END OF LOAD BALANCING =============== 17135.7 LDB: =============== DONE WITH MIGRATION ================ 17135.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17136.1 LDB: Largest compute 166 load 0.042819 is 13.0% of average load 0.329652 LDB: Average compute 0.011261 is 3.4% of average load 0.329652 LDB: TIME 17136.1 LOAD: AVG 0.329652 MAX 0.354146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17136.1 LOAD: AVG 0.329652 MAX 0.354146 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17136.1 LOAD: AVG 0.329652 MAX 0.347374 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17136.1 LDB: =============== DONE WITH MIGRATION ================ 17136.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40537000 143.49 -272.048 -575.29 -272.048 330.972 78.7671 -575.29 78.7671 298.553 GPRESSURE: 40537000 227.408 -192.013 -342.032 -375.006 406.014 157.362 -570.666 15.4408 294.777 PRESSAVG: 40537000 -28.3295 13.8091 21.3357 13.8091 18.949 25.7775 21.3357 25.7775 -1.76125 GPRESSAVG: 40537000 -27.9765 13.8144 23.2426 13.0368 19.2703 24.5456 19.9717 26.6323 -4.19388 TIMING: 40537000 CPU: 17134.2, 0.00930561/step Wall: 17134.2, 0.00930562/step, 24.4608 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40537000 1854.4907 10416.1367 6873.4445 81.7870 -81327.4458 534.0684 0.0000 0.0000 24380.6323 -37186.8863 309.8322 -61567.5185 -37014.1204 309.6709 257.6717 309.3999 350038.0365 -3.7139 -4.3000 PRESSURE: 40537500 82.9457 35.9913 38.281 35.9913 199.421 -284.118 38.281 -284.118 -10.1463 GPRESSURE: 40537500 96.6778 208.963 9.32274 -33.2101 183.601 -138.873 100.437 -235.219 34.3706 PRESSAVG: 40537500 -80.4364 21.508 -1.11659 21.508 83.6908 29.1082 -1.11659 29.1082 13.7217 GPRESSAVG: 40537500 -80.6952 22.5563 -0.949742 22.1834 83.3469 30.8736 -0.0250581 26.8147 13.8106 TIMING: 40537500 CPU: 17138.9, 0.00928406/step Wall: 17138.9, 0.00928406/step, 24.4029 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40537500 1930.7705 10373.6188 6880.4675 78.4733 -81042.3092 422.2202 0.0000 0.0000 24298.8296 -37057.9292 308.7927 -61356.7588 -36876.6370 309.5139 90.7401 104.8832 350375.7819 5.6587 5.4874 PRESSURE: 40538000 183.692 -223.116 25.6877 -223.116 78.191 -133.344 25.6877 -133.344 -284.218 GPRESSURE: 40538000 271.705 -155.573 -5.4504 -141.981 147.151 -241.01 -58.7969 -133.764 -419.559 PRESSAVG: 40538000 19.6355 -28.1593 84.1727 -28.1593 18.9285 -64.4859 84.1727 -64.4859 4.7668 GPRESSAVG: 40538000 20.576 -29.272 83.7593 -26.3718 18.7602 -62.2754 85.089 -64.2425 4.48328 TIMING: 40538000 CPU: 17143.5, 0.00928148/step Wall: 17143.5, 0.00928148/step, 24.3948 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40538000 1960.4972 10630.0573 6863.8910 88.0207 -81382.6252 503.7316 0.0000 0.0000 24111.7938 -37224.6336 306.4158 -61336.4274 -37048.1529 309.8156 -7.4449 -0.2344 349314.3707 14.4436 14.6065 PRESSURE: 40538500 108.863 163.117 -235.205 163.117 467.715 -60.357 -235.205 -60.357 -111.695 GPRESSURE: 40538500 117.407 85.0341 -282.204 199.9 356.846 -4.92779 -140.635 -107.773 5.48523 PRESSAVG: 40538500 -12.6309 58.5636 23.1043 58.5636 7.54078 -51.3967 23.1043 -51.3967 10.3967 GPRESSAVG: 40538500 -12.906 58.034 23.7195 56.8974 7.74609 -51.7906 21.404 -50.808 9.75197 TIMING: 40538500 CPU: 17148.1, 0.00927435/step Wall: 17148.1, 0.00927435/step, 24.3748 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40538500 1918.3216 10562.1461 6914.3561 105.0563 -81658.4402 729.2495 0.0000 0.0000 24485.8799 -36943.4307 311.1697 -61429.3106 -36765.3676 310.0274 154.9610 159.9130 348698.7374 1.7688 1.5307 LDB: ============= START OF LOAD BALANCING ============== 17150.6 LDB: ============== END OF LOAD BALANCING =============== 17150.6 LDB: =============== DONE WITH MIGRATION ================ 17150.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17151 LDB: Largest compute 3084 load 0.039900 is 12.1% of average load 0.328769 LDB: Average compute 0.011272 is 3.4% of average load 0.328769 LDB: TIME 17151 LOAD: AVG 0.328769 MAX 0.357446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17151 LOAD: AVG 0.328769 MAX 0.357446 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17151 LOAD: AVG 0.328769 MAX 0.346462 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17151 LDB: =============== DONE WITH MIGRATION ================ 17151 Info: useSync: 1 useProxySync: 0 PRESSURE: 40539000 -340.241 81.0239 208.813 81.0239 57.3866 36.907 208.813 36.907 -334.042 GPRESSURE: 40539000 -328.518 34.7127 320.551 -28.2615 53.7586 83.5019 7.85801 -22.767 -241.548 PRESSAVG: 40539000 -12.0862 8.81193 -20.4018 8.81193 24.09 -72.1108 -20.4018 -72.1108 11.4353 GPRESSAVG: 40539000 -11.7889 8.30983 -20.8948 9.69125 24.0849 -73.7676 -19.3968 -70.9383 9.59047 TIMING: 40539000 CPU: 17152.8, 0.0093114/step Wall: 17152.8, 0.0093114/step, 24.4709 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40539000 1937.2280 10485.7943 6849.4267 94.8358 -81101.3287 471.0389 0.0000 0.0000 24363.2447 -36899.7603 309.6113 -61263.0050 -36733.8350 310.7501 -205.6322 -172.1024 350457.7367 7.8130 7.2955 PRESSURE: 40539500 -569.867 -2.12936 225.008 -2.12936 -53.3906 -330.988 225.008 -330.988 -1.63709 GPRESSURE: 40539500 -554.398 -287.883 295.491 33.754 -55.0483 -338.946 475.323 -320.199 58.1559 PRESSAVG: 40539500 -4.19964 25.6439 36.5393 25.6439 66.2278 8.68959 36.5393 8.68959 -4.37918 GPRESSAVG: 40539500 -3.90436 25.046 35.4904 25.9237 63.144 9.91161 36.3306 7.71869 -3.32273 TIMING: 40539500 CPU: 17157.4, 0.00925045/step Wall: 17157.4, 0.00925045/step, 24.3094 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40539500 1875.4139 10438.0370 6866.4322 92.2111 -81095.9790 474.9285 0.0000 0.0000 24369.8100 -36979.1463 309.6947 -61348.9563 -36804.3077 310.1303 -208.2981 -183.7636 351122.5764 19.2163 18.6390 PRESSURE: 40540000 835.313 -183.7 -123.047 -183.7 232.651 -157.55 -123.047 -157.55 -139.784 GPRESSURE: 40540000 661.496 -243.427 -49.4717 -66.2072 309.83 -153.486 -33.2325 -183.54 23.1886 PRESSAVG: 40540000 -5.87132 53.7729 -25.88 53.7729 5.77112 -80.3182 -25.88 -80.3182 11.0657 GPRESSAVG: 40540000 -7.18752 54.5186 -25.488 54.0776 5.82378 -79.6977 -26.271 -82.1642 11.4063 TIMING: 40540000 CPU: 17162.1, 0.00925947/step Wall: 17162.1, 0.00925947/step, 24.3318 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40540000 1960.6732 10353.8776 6838.2381 87.9267 -81194.4477 641.7284 0.0000 0.0000 24347.2157 -36964.7881 309.4076 -61312.0038 -36790.7655 310.4816 309.3933 331.5046 351025.1290 3.6552 3.3475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40540000 WRITING COORDINATES TO DCD FILE AT STEP 40540000 WRITING COORDINATES TO RESTART FILE AT STEP 40540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17165.4 LDB: ============== END OF LOAD BALANCING =============== 17165.4 LDB: =============== DONE WITH MIGRATION ================ 17165.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17165.8 LDB: Largest compute 1906 load 0.040710 is 12.4% of average load 0.327571 LDB: Average compute 0.011204 is 3.4% of average load 0.327571 LDB: TIME 17165.8 LOAD: AVG 0.327571 MAX 0.354664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17165.8 LOAD: AVG 0.327571 MAX 0.354664 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17165.8 LOAD: AVG 0.327571 MAX 0.345379 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17165.8 LDB: =============== DONE WITH MIGRATION ================ 17165.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40540500 -133.677 -9.26336 -255.884 -9.26336 56.1489 261.659 -255.884 261.659 -184.921 GPRESSURE: 40540500 -36.1225 -25.8576 -149.406 26.1739 54.2949 160.188 -284.21 227.725 -248.861 PRESSAVG: 40540500 -21.3983 -6.96455 -59.1982 -6.96455 64.8358 -52.5631 -59.1982 -52.5631 4.32245 GPRESSAVG: 40540500 -21.1771 -5.05427 -59.8144 -6.46857 64.3883 -52.5175 -59.6812 -52.7917 3.47638 TIMING: 40540500 CPU: 17166.7, 0.00928106/step Wall: 17166.7, 0.00928105/step, 24.3873 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40540500 1909.1722 10549.7444 6896.3468 96.2360 -81454.0556 784.3233 0.0000 0.0000 24335.8854 -36882.3475 309.2636 -61218.2328 -36708.3460 310.0245 -87.4829 -76.8960 351638.5364 15.9200 15.5625 PRESSURE: 40541000 -583.061 23.9031 -31.906 23.9031 -182.076 -120.998 -31.906 -120.998 -419.076 GPRESSURE: 40541000 -420.597 264.742 -2.78464 10.8943 -265.691 -153.823 -29.1629 -62.2058 -389.158 PRESSAVG: 40541000 63.3399 29.1413 -28.6077 29.1413 -1.23712 32.6865 -28.6077 32.6865 -6.78624 GPRESSAVG: 40541000 62.6594 27.077 -27.8522 26.6504 -0.851711 31.2251 -29.8419 34.771 -5.64681 TIMING: 40541000 CPU: 17171.3, 0.00921315/step Wall: 17171.3, 0.00921316/step, 24.2076 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40541000 1896.5819 10546.6272 6878.5568 88.3838 -81502.4561 697.7686 0.0000 0.0000 24461.4438 -36933.0940 310.8592 -61394.5378 -36755.0470 311.1284 -394.7377 -358.4822 350755.9181 18.4388 18.7203 PRESSURE: 40541500 205.618 139.402 112.011 139.402 94.6708 217.416 112.011 217.416 72.8344 GPRESSURE: 40541500 81.3741 81.2428 241.984 79.0436 303.192 199.543 59.7419 187.62 75.041 PRESSAVG: 40541500 11.9977 28.1936 29.5434 28.1936 -3.48698 -4.62546 29.5434 -4.62546 -12.7888 GPRESSAVG: 40541500 11.4512 30.2681 31.7785 26.2024 -3.20206 -2.10328 27.9271 -4.58143 -12.9884 TIMING: 40541500 CPU: 17175.9, 0.00924422/step Wall: 17175.9, 0.00924422/step, 24.2879 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40541500 1868.5360 10372.6415 6873.1660 91.1361 -81324.4445 682.5137 0.0000 0.0000 24373.0766 -37063.3747 309.7362 -61436.4513 -36892.0662 311.0443 124.3744 153.2025 349970.9760 -1.4260 -1.5797 LDB: ============= START OF LOAD BALANCING ============== 17180.2 LDB: ============== END OF LOAD BALANCING =============== 17180.2 LDB: =============== DONE WITH MIGRATION ================ 17180.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17180.6 LDB: Largest compute 1884 load 0.041284 is 12.5% of average load 0.329660 LDB: Average compute 0.011265 is 3.4% of average load 0.329660 LDB: TIME 17180.6 LOAD: AVG 0.32966 MAX 0.351626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17180.6 LOAD: AVG 0.32966 MAX 0.351626 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17180.6 LOAD: AVG 0.32966 MAX 0.347577 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17180.6 LDB: =============== DONE WITH MIGRATION ================ 17180.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40542000 171.643 -328.458 -325.25 -328.458 -600.701 -155.387 -325.25 -155.387 -11.7227 GPRESSURE: 40542000 220.334 -276.116 -288.286 -233.921 -496.434 -221.762 -217.66 66.5079 -103.824 PRESSAVG: 40542000 44.4706 61.3044 -21.8975 61.3044 -56.1767 -58.4841 -21.8975 -58.4841 -36.233 GPRESSAVG: 40542000 44.0176 59.9809 -21.3055 64.759 -55.6911 -57.6782 -20.1336 -56.7531 -35.6678 TIMING: 40542000 CPU: 17180.6, 0.00925585/step Wall: 17180.6, 0.00925585/step, 24.3172 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40542000 1909.0155 10503.7102 6846.0148 83.0851 -81474.5670 668.4322 0.0000 0.0000 24510.6134 -36953.6957 311.4841 -61464.3091 -36784.6717 310.0979 -146.9268 -126.6414 350365.3082 -15.9797 -15.7805 PRESSURE: 40542500 404.255 -94.9029 442.207 -94.9029 -321.241 114.623 442.207 114.623 76.0786 GPRESSURE: 40542500 323.272 19.101 250.771 -50.6089 -252.84 92.2481 393.906 39.52 140.909 PRESSAVG: 40542500 41.9303 25.6336 -58.718 25.6336 12.6049 -33.9594 -58.718 -33.9594 29.4678 GPRESSAVG: 40542500 41.0834 25.8731 -59.1398 23.0593 11.6845 -34.6213 -58.0086 -35.4682 31.533 TIMING: 40542500 CPU: 17185.2, 0.00924456/step Wall: 17185.2, 0.00924456/step, 24.2862 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40542500 1926.8496 10456.4695 6853.1165 93.2123 -81434.3856 612.8745 0.0000 0.0000 24295.4955 -37196.3675 308.7503 -61491.8631 -37025.4450 309.4341 53.0310 70.4469 349373.4161 28.0010 28.1003 PRESSURE: 40543000 311.304 -146.258 121.612 -146.258 -381.302 53.1026 121.612 53.1026 -54.0201 GPRESSURE: 40543000 264.538 -143.757 110.144 67.17 -399.119 -156.83 22.5701 91.4072 -5.28976 PRESSAVG: 40543000 68.181 12.2659 27.8714 12.2659 -72.6672 -17.7568 27.8714 -17.7568 14.9418 GPRESSAVG: 40543000 71.1166 11.8818 27.1953 15.4157 -72.1935 -18.671 27.7093 -16.4232 16.3123 TIMING: 40543000 CPU: 17189.8, 0.00924638/step Wall: 17189.8, 0.00924638/step, 24.2897 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40543000 1921.7865 10298.1005 6863.3368 84.9099 -81535.3751 627.6253 0.0000 0.0000 24354.8994 -37384.7166 309.5052 -61739.6160 -37211.4592 309.0158 -41.3394 -46.6236 349963.3030 3.4852 5.0785 LDB: ============= START OF LOAD BALANCING ============== 17195 LDB: ============== END OF LOAD BALANCING =============== 17195 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17195 LDB: ============= START OF LOAD BALANCING ============== 17195.4 LDB: Largest compute 732 load 0.041042 is 12.5% of average load 0.329375 LDB: Average compute 0.011257 is 3.4% of average load 0.329375 LDB: TIME 17195.4 LOAD: AVG 0.329375 MAX 0.351022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17195.4 LOAD: AVG 0.329375 MAX 0.351022 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17195.4 LOAD: AVG 0.329375 MAX 0.347087 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17195.4 LDB: =============== DONE WITH MIGRATION ================ 17195.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40543500 -489.621 53.4263 255.624 53.4263 -122.851 -117.001 255.624 -117.001 236.72 GPRESSURE: 40543500 -408.246 119.904 246.639 169.998 -176.31 -38.7328 318.781 -258.109 245.718 PRESSAVG: 40543500 -23.7824 41.1699 -23.5145 41.1699 6.23376 -75.8938 -23.5145 -75.8938 0.491868 GPRESSAVG: 40543500 -22.3609 41.2602 -22.6031 42.2643 6.04119 -75.3693 -20.684 -74.2645 -0.822546 TIMING: 40543500 CPU: 17194.4, 0.00928506/step Wall: 17194.4, 0.00928506/step, 24.39 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40543500 1917.0105 10544.9981 6903.0638 85.4192 -81465.7551 484.1136 0.0000 0.0000 24302.9060 -37228.2440 308.8445 -61531.1500 -37059.9802 309.2789 -125.2509 -112.9461 349999.2487 -5.6856 -5.7141 PRESSURE: 40544000 780.876 39.4777 -19.4316 39.4777 31.5317 231.31 -19.4316 231.31 710.027 GPRESSURE: 40544000 775.165 -6.15772 119.821 124.348 39.4355 178.093 102.834 438.223 730.833 PRESSAVG: 40544000 35.8504 7.45416 -11.2666 7.45416 -24.8906 -48.2302 -11.2666 -48.2302 -2.70698 GPRESSAVG: 40544000 36.0412 7.01906 -12.1005 8.72201 -23.8904 -48.3784 -12.711 -48.194 -1.38838 TIMING: 40544000 CPU: 17199.1, 0.00930013/step Wall: 17199.1, 0.00930013/step, 24.4284 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40544000 1897.6188 10614.3978 6849.3080 92.3261 -81534.5316 716.1000 0.0000 0.0000 24371.7029 -36993.0781 309.7188 -61364.7810 -36815.2976 310.2943 507.4783 515.1447 350764.0413 2.7510 3.5875 PRESSURE: 40544500 -504.808 -14.6002 -21.8412 -14.6002 -527.977 -115.017 -21.8412 -115.017 -152.144 GPRESSURE: 40544500 -433.747 81.9713 -48.4487 197.47 -383.327 -31.8325 -117.743 -87.6936 -226.852 PRESSAVG: 40544500 72.8863 35.0796 -10.0035 35.0796 -99.1881 -25.8313 -10.0035 -25.8313 -16.8903 GPRESSAVG: 40544500 73.7091 36.01 -10.6325 35.3855 -97.6898 -26.6025 -9.03171 -26.3572 -16.9615 TIMING: 40544500 CPU: 17203.7, 0.00927601/step Wall: 17203.7, 0.00927601/step, 24.3637 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40544500 1947.7228 10414.5700 6926.4805 91.1636 -81494.6092 713.2170 0.0000 0.0000 24293.7949 -37107.6604 308.7287 -61401.4553 -36932.3060 310.9015 -394.9766 -347.9754 351240.5601 -14.3974 -13.6474 LDB: ============= START OF LOAD BALANCING ============== 17209.9 LDB: ============== END OF LOAD BALANCING =============== 17209.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17209.9 LDB: ============= START OF LOAD BALANCING ============== 17210.3 LDB: Largest compute 166 load 0.040749 is 12.4% of average load 0.328649 LDB: Average compute 0.011214 is 3.4% of average load 0.328649 LDB: TIME 17210.3 LOAD: AVG 0.328649 MAX 0.352495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17210.3 LOAD: AVG 0.328649 MAX 0.352495 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17210.3 LOAD: AVG 0.328649 MAX 0.34557 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17210.3 LDB: =============== DONE WITH MIGRATION ================ 17210.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40545000 WRITING COORDINATES TO RESTART FILE AT STEP 40545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40545000 209.213 372.241 62.9063 372.241 -155.887 257.559 62.9063 257.559 -263.027 GPRESSURE: 40545000 309.965 162.369 53.3064 321.695 -75.5858 180.691 36.0576 350.265 -350.87 PRESSAVG: 40545000 36.282 -3.57385 -32.0667 -3.57385 -24.7495 -57.5275 -32.0667 -57.5275 -8.8375 GPRESSAVG: 40545000 35.7974 -3.90977 -32.2576 -5.3893 -25.1985 -58.3995 -30.7394 -55.4096 -6.95587 TIMING: 40545000 CPU: 17208.4, 0.00932701/step Wall: 17208.4, 0.00932701/step, 24.4964 hours remaining, 3859.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40545000 1890.1978 10340.6454 6888.3961 89.3750 -81275.0686 692.2234 0.0000 0.0000 24383.0792 -36991.1518 309.8633 -61374.2309 -36821.1856 309.9089 -69.9002 -38.8305 351735.2101 0.8984 1.2144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40545000 PRESSURE: 40545500 550.374 -115.655 65.1463 -115.655 594.903 -128.068 65.1463 -128.068 684.276 GPRESSURE: 40545500 570.643 41.6464 79.4966 -1.94441 639.271 -186.74 236.657 -48.6237 689.604 PRESSAVG: 40545500 -38.3104 20.6571 -19.4272 20.6571 16.1615 -6.80192 -19.4272 -6.80192 14.5916 GPRESSAVG: 40545500 -39.1471 19.3714 -20.3692 22.6953 15.9068 -8.21035 -19.0397 -4.72335 13.1687 TIMING: 40545500 CPU: 17213, 0.00931372/step Wall: 17213, 0.00931373/step, 24.4602 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40545500 1917.7412 10432.7316 6948.0645 92.3557 -81555.1125 820.5544 0.0000 0.0000 24416.7229 -36926.9422 310.2909 -61343.6652 -36744.8434 310.3531 609.8508 633.1728 349656.6760 -2.5191 -3.3572 PRESSURE: 40546000 42.5997 -227.725 129.101 -227.725 -804.07 -40.3401 129.101 -40.3401 -281.526 GPRESSURE: 40546000 -41.7109 -194.178 13.9648 -43.865 -815.1 -23.9744 229.879 -35.4384 -81.7633 PRESSAVG: 40546000 7.66668 -38.9559 2.97809 -38.9559 -19.362 4.35414 2.97809 4.35414 -9.94263 GPRESSAVG: 40546000 8.63451 -39.5116 4.16113 -38.1236 -18.0524 6.70572 2.64407 3.78549 -10.6245 TIMING: 40546000 CPU: 17217.7, 0.00922992/step Wall: 17217.7, 0.00922992/step, 24.2388 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40546000 1942.4763 10536.9477 6857.7781 88.8556 -81212.3004 467.9211 0.0000 0.0000 24534.0821 -36784.2396 311.7823 -61318.3217 -36599.5736 311.1957 -347.6655 -312.8581 350517.3717 -7.2127 -6.6808 PRESSURE: 40546500 7.01992 325.046 359.252 325.046 15.5579 94.102 359.252 94.102 6.68048 GPRESSURE: 40546500 22.1565 119.183 355.615 389.512 69.7834 10.7585 193.753 35.1833 51.5104 PRESSAVG: 40546500 -39.4139 73.2434 -30.8976 73.2434 -58.9436 -4.2041 -30.8976 -4.2041 -20.5482 GPRESSAVG: 40546500 -37.6078 73.18 -31.8462 71.8882 -56.7623 -5.6269 -31.8105 -2.71017 -22.3431 TIMING: 40546500 CPU: 17222.3, 0.00927969/step Wall: 17222.3, 0.00927969/step, 24.3682 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40546500 1958.8152 10396.2419 6920.8917 95.3021 -81580.6716 649.1951 0.0000 0.0000 24502.4407 -37057.7848 311.3802 -61560.2255 -36881.2045 311.1301 9.7528 47.8168 351210.5495 -39.6352 -38.9044 LDB: ============= START OF LOAD BALANCING ============== 17224.8 LDB: ============== END OF LOAD BALANCING =============== 17224.8 LDB: =============== DONE WITH MIGRATION ================ 17224.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17225.1 LDB: Largest compute 1030 load 0.043295 is 13.1% of average load 0.329257 LDB: Average compute 0.011269 is 3.4% of average load 0.329257 LDB: TIME 17225.1 LOAD: AVG 0.329257 MAX 0.351223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17225.1 LOAD: AVG 0.329257 MAX 0.351223 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17225.1 LOAD: AVG 0.329257 MAX 0.347133 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17225.1 LDB: =============== DONE WITH MIGRATION ================ 17225.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40547000 331.066 50.9898 95.3145 50.9898 -227.658 54.255 95.3145 54.255 333.169 GPRESSURE: 40547000 444.114 113.859 111.875 268.993 -196.751 40.2374 124.76 130.972 233.282 PRESSAVG: 40547000 -5.80834 46.6498 -2.36108 46.6498 28.9313 49.6529 -2.36108 49.6529 -29.4082 GPRESSAVG: 40547000 -5.49734 46.9331 -1.50127 46.9335 27.1378 50.5352 -3.28741 51.266 -29.3551 TIMING: 40547000 CPU: 17226.9, 0.00929248/step Wall: 17226.9, 0.00929248/step, 24.4005 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40547000 1902.8224 10446.2290 6836.4776 77.7625 -81678.0648 665.9073 0.0000 0.0000 24466.4456 -37282.4204 310.9228 -61748.8660 -37104.8410 310.1629 145.5256 160.2150 349178.3028 -2.0951 -2.5715 PRESSURE: 40547500 42.2661 -50.555 -94.7036 -50.555 160.68 -143.041 -94.7036 -143.041 1.49171 GPRESSURE: 40547500 2.39558 -2.9867 -212.256 -163.683 288.777 -104.252 -193.603 -337.559 -24.8137 PRESSAVG: 40547500 -24.5657 15.7076 -20.1325 15.7076 2.05931 -15.8851 -20.1325 -15.8851 16.4235 GPRESSAVG: 40547500 -23.4878 13.5309 -22.2561 16.1366 1.49906 -14.9072 -18.5632 -17.6843 17.2622 TIMING: 40547500 CPU: 17231.6, 0.00925747/step Wall: 17231.6, 0.00925747/step, 24.3073 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40547500 1914.9687 10370.9361 6940.9115 96.6757 -81680.8463 802.8718 0.0000 0.0000 24305.1188 -37249.3636 308.8726 -61554.4824 -37083.4400 309.7457 68.1459 88.7864 349908.6590 -2.0276 -1.5755 PRESSURE: 40548000 120.091 -296.602 -68.3207 -296.602 249.046 130.157 -68.3207 130.157 81.209 GPRESSURE: 40548000 142.595 -143.423 -97.1886 -428.644 328.575 94.5825 -149.381 53.7952 65.3868 PRESSAVG: 40548000 -34.6757 2.34601 -21.9444 2.34601 -1.84173 -21.1436 -21.9444 -21.1436 4.22494 GPRESSAVG: 40548000 -34.6442 1.71563 -21.6063 2.77961 -1.23118 -22.5569 -22.4046 -21.3136 4.78931 TIMING: 40548000 CPU: 17236.2, 0.00929168/step Wall: 17236.2, 0.00929168/step, 24.3958 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40548000 1835.8311 10437.3339 6862.1471 99.7443 -81536.7816 686.6221 0.0000 0.0000 24056.3408 -37558.7623 305.7111 -61615.1031 -37396.4649 308.1305 150.1152 178.8524 349235.0840 -10.7642 -10.3620 LDB: ============= START OF LOAD BALANCING ============== 17239.6 LDB: ============== END OF LOAD BALANCING =============== 17239.6 LDB: =============== DONE WITH MIGRATION ================ 17239.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17240 LDB: Largest compute 1030 load 0.043623 is 13.2% of average load 0.330048 LDB: Average compute 0.011303 is 3.4% of average load 0.330048 LDB: TIME 17240 LOAD: AVG 0.330048 MAX 0.353892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17240 LOAD: AVG 0.330048 MAX 0.353892 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17240 LOAD: AVG 0.330048 MAX 0.34745 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17240 LDB: =============== DONE WITH MIGRATION ================ 17240 Info: useSync: 1 useProxySync: 0 PRESSURE: 40548500 -75.6914 -39.6898 -79.6213 -39.6898 -7.91286 433.395 -79.6213 433.395 -119.61 GPRESSURE: 40548500 82.2691 -51.2952 38.0065 -43.7193 -14.2265 479.399 79.299 565.291 -258.431 PRESSAVG: 40548500 -8.7466 -33.2872 -37.2227 -33.2872 38.8215 18.0809 -37.2227 18.0809 -0.911479 GPRESSAVG: 40548500 -7.52387 -35.2707 -36.8641 -32.543 38.304 18.5801 -40.3349 17.1315 -0.871261 TIMING: 40548500 CPU: 17240.9, 0.00934473/step Wall: 17240.9, 0.00934473/step, 24.5338 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40548500 1889.1365 10453.6908 6946.9323 81.2466 -81941.6560 652.3300 0.0000 0.0000 24259.9017 -37658.4180 308.2980 -61918.3198 -37488.8138 307.8699 -67.7380 -63.4628 348722.0943 9.7211 9.9696 PRESSURE: 40549000 -161.082 -48.5771 54.8818 -48.5771 -37.2126 -88.5173 54.8818 -88.5173 546.833 GPRESSURE: 40549000 14.546 -142.305 -38.1211 28.0736 -69.5698 -135.582 109.848 -110.196 459.737 PRESSAVG: 40549000 -15.6206 -27.9105 -35.7069 -27.9105 -18.0585 19.6304 -35.7069 19.6304 1.28302 GPRESSAVG: 40549000 -14.9053 -25.6893 -38.2285 -26.1005 -17.1067 19.0927 -34.6512 20.6925 1.0056 TIMING: 40549000 CPU: 17245.5, 0.00927784/step Wall: 17245.5, 0.00927784/step, 24.3569 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40549000 1912.3185 10381.3542 6913.4483 102.0015 -81793.2303 772.1569 0.0000 0.0000 24093.7366 -37618.2143 306.1863 -61711.9510 -37435.5436 307.5933 116.1794 134.9044 349887.5904 -10.7987 -10.3355 PRESSURE: 40549500 103.897 482.64 -21.6865 482.64 117.095 369.858 -21.6865 369.858 -2.27786 GPRESSURE: 40549500 279.863 409.849 75.2399 417.331 64.2486 419.237 -81.5867 301.781 -52.9471 PRESSAVG: 40549500 19.7537 -35.7633 -11.6207 -35.7633 14.1416 42.0676 -11.6207 42.0676 -14.302 GPRESSAVG: 40549500 19.4658 -35.793 -11.1574 -33.6051 13.42 41.7053 -12.4388 43.2004 -14.5377 TIMING: 40549500 CPU: 17250.2, 0.0092776/step Wall: 17250.2, 0.00927759/step, 24.355 hours remaining, 3859.394531 MB of memory in use. ENERGY: 40549500 1878.5645 10401.3881 6894.9453 93.4080 -82078.4868 910.0310 0.0000 0.0000 24369.0772 -37531.0729 309.6854 -61900.1500 -37358.3368 308.3256 72.9048 97.0549 348997.4869 6.5311 6.1160 LDB: ============= START OF LOAD BALANCING ============== 17254.5 LDB: ============== END OF LOAD BALANCING =============== 17254.5 LDB: =============== DONE WITH MIGRATION ================ 17254.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17254.9 LDB: Largest compute 3083 load 0.040339 is 12.2% of average load 0.329888 LDB: Average compute 0.011248 is 3.4% of average load 0.329888 LDB: TIME 17254.9 LOAD: AVG 0.329888 MAX 0.35768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3859.39 MB LDB: TIME 17254.9 LOAD: AVG 0.329888 MAX 0.35768 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3859.39 MB LDB: TIME 17254.9 LOAD: AVG 0.329888 MAX 0.347775 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3859.39 MB LDB: ============== END OF LOAD BALANCING =============== 17254.9 LDB: =============== DONE WITH MIGRATION ================ 17254.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40550000 WRITING COORDINATES TO RESTART FILE AT STEP 40550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40550000 -29.8519 36.2215 79.4943 36.2215 -14.5106 -346.764 79.4943 -346.764 -105.475 GPRESSURE: 40550000 44.2346 110.984 50.2529 -2.75571 95.4393 -286.817 -101.912 -275.133 -183.234 PRESSAVG: 40550000 46.135 -43.8073 -30.0992 -43.8073 -15.8559 30.7679 -30.0992 30.7679 13.4226 GPRESSAVG: 40550000 45.3955 -44.1252 -27.8193 -44.3904 -14.8851 30.6648 -31.2704 30.3029 12.9521 TIMING: 40550000 CPU: 17254.8, 0.00930407/step Wall: 17254.8, 0.00930408/step, 24.4232 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40550000 1902.8301 10342.2155 6888.0073 83.0646 -81702.8572 701.9837 0.0000 0.0000 24669.1584 -37115.5976 313.4989 -61784.7560 -36923.3345 308.9098 -49.9458 -14.5201 349875.7527 14.5672 14.4875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40550000 PRESSURE: 40550500 -113.62 270.554 -139.818 270.554 -414.422 118.884 -139.818 118.884 313.762 GPRESSURE: 40550500 -34.7226 434.676 70.5506 250.55 -486.334 150.395 -240.669 327.134 352.538 PRESSAVG: 40550500 19.8712 7.367 4.74148 7.367 -40.0074 -53.0521 4.74148 -53.0521 26.7822 GPRESSAVG: 40550500 20.4518 8.57754 5.10247 5.25806 -42.2343 -51.6291 6.5582 -52.566 26.2801 TIMING: 40550500 CPU: 17259.4, 0.00924821/step Wall: 17259.4, 0.00924821/step, 24.2753 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40550500 1895.4146 10565.4538 6874.2884 89.0051 -80960.7579 262.3950 0.0000 0.0000 24376.9322 -36897.2689 309.7852 -61274.2011 -36714.1760 309.6882 -71.4266 -56.1729 349849.4880 2.2153 1.4992 PRESSURE: 40551000 -264.495 10.6805 316.811 10.6805 344.165 4.54303 316.811 4.54303 -171.585 GPRESSURE: 40551000 -152.066 2.44962 175.55 -208.664 218.073 -134.198 226.599 62.9012 -117.83 PRESSAVG: 40551000 35.8055 -90.0689 -49.931 -90.0689 -14.4505 25.0807 -49.931 25.0807 -44.6663 GPRESSAVG: 40551000 34.5349 -90.4278 -48.4625 -90.3528 -14.1672 25.3871 -48.3032 24.2646 -43.8495 TIMING: 40551000 CPU: 17264.1, 0.0092558/step Wall: 17264.1, 0.0092558/step, 24.2939 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40551000 1922.9721 10393.6720 6900.6577 95.8403 -81502.4331 609.7580 0.0000 0.0000 24509.9845 -37069.5485 311.4761 -61579.5331 -36887.5912 310.7522 -30.6384 -17.2742 349987.8098 -7.7704 -7.8273 LDB: ============= START OF LOAD BALANCING ============== 17269.3 LDB: ============== END OF LOAD BALANCING =============== 17269.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17269.3 LDB: ============= START OF LOAD BALANCING ============== 17269.7 LDB: Largest compute 1316 load 0.041991 is 12.7% of average load 0.329427 LDB: Average compute 0.011264 is 3.4% of average load 0.329427 LDB: TIME 17269.7 LOAD: AVG 0.329427 MAX 0.352452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17269.7 LOAD: AVG 0.329427 MAX 0.352452 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17269.7 LOAD: AVG 0.329427 MAX 0.345239 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17269.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17269.7 PRESSURE: 40551500 -431.673 316.074 375.429 316.074 139.848 -36.7696 375.429 -36.7696 -322.719 GPRESSURE: 40551500 -483.886 329.345 144.262 322.612 153.956 -4.01793 414.765 -110.94 -243.299 PRESSAVG: 40551500 30.5458 -21.5314 -3.33007 -21.5314 -27.9265 -50.4482 -3.33007 -50.4482 1.92992 GPRESSAVG: 40551500 30.5138 -20.532 -3.50098 -23.5466 -26.6944 -51.0331 -2.09482 -50.5937 1.25332 TIMING: 40551500 CPU: 17268.7, 0.0092773/step Wall: 17268.7, 0.0092773/step, 24.3491 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40551500 1925.3175 10560.4026 6893.8124 98.5640 -81439.9625 653.6052 0.0000 0.0000 24299.0533 -37009.2074 308.7955 -61308.2607 -36829.2538 311.0061 -204.8478 -191.0763 349706.9463 1.5164 1.6909 PRESSURE: 40552000 376.566 -151.588 58.9752 -151.588 246.852 288.372 58.9752 288.372 -588.731 GPRESSURE: 40552000 426.124 -284.107 -83.3221 -116.566 240.825 222.091 204.209 241.043 -566.56 PRESSAVG: 40552000 1.05307 -22.6754 7.0157 -22.6754 -33.0874 -9.05396 7.0157 -9.05396 6.95229 GPRESSAVG: 40552000 2.50322 -23.2643 5.27023 -22.9982 -31.5474 -10.0291 6.56505 -10.8603 6.22723 TIMING: 40552000 CPU: 17273.3, 0.00926117/step Wall: 17273.3, 0.00926117/step, 24.3054 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40552000 1916.1693 10394.1474 6885.0072 106.9304 -81688.5396 768.3891 0.0000 0.0000 24340.5725 -37277.3237 309.3232 -61617.8961 -37103.8689 310.0635 11.5621 33.4631 348740.6410 -8.3607 -7.6056 PRESSURE: 40552500 314.377 32.9962 232.424 32.9962 122.284 214.267 232.424 214.267 -210.675 GPRESSURE: 40552500 287.939 85.093 161.904 131.181 170.109 137.904 227.884 275.682 -191.822 PRESSAVG: 40552500 47.6216 -41.6413 10.6197 -41.6413 -84.869 63.8602 10.6197 63.8602 0.829336 GPRESSAVG: 40552500 48.894 -40.7697 11.828 -40.7764 -85.543 65.3614 9.63907 64.98 0.640653 TIMING: 40552500 CPU: 17278, 0.0093398/step Wall: 17278, 0.0093398/step, 24.5105 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40552500 1938.3047 10607.7069 6899.0182 99.8047 -81840.2551 826.5260 0.0000 0.0000 24435.6562 -37033.2384 310.5315 -61468.8946 -36856.4053 311.0587 75.3289 88.7421 349714.6435 -12.1394 -12.0028 LDB: ============= START OF LOAD BALANCING ============== 17284.2 LDB: ============== END OF LOAD BALANCING =============== 17284.2 LDB: =============== DONE WITH MIGRATION ================ 17284.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17284.6 LDB: Largest compute 1536 load 0.042775 is 12.9% of average load 0.330617 LDB: Average compute 0.011283 is 3.4% of average load 0.330617 LDB: TIME 17284.6 LOAD: AVG 0.330617 MAX 0.365539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17284.6 LOAD: AVG 0.330617 MAX 0.365539 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17284.6 LOAD: AVG 0.330617 MAX 0.348235 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17284.6 LDB: =============== DONE WITH MIGRATION ================ 17284.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40553000 615.903 130.034 -33.8634 130.034 -324.298 -480.288 -33.8634 -480.288 1.70619 GPRESSURE: 40553000 676.119 56.4164 -70.8424 174.833 -234.476 -248.199 -27.1688 -425.489 -60.5686 PRESSAVG: 40553000 57.3448 5.6535 -38.9652 5.6535 -24.3541 15.5692 -38.9652 15.5692 -26.2436 GPRESSAVG: 40553000 57.9699 4.78449 -38.628 6.07144 -24.1183 17.9994 -36.2166 16.4461 -27.1913 TIMING: 40553000 CPU: 17282.7, 0.00932871/step Wall: 17282.7, 0.00932871/step, 24.4801 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40553000 1949.5189 10388.6721 6888.7995 94.7680 -81718.3623 798.1751 0.0000 0.0000 24393.7024 -37204.7263 309.9983 -61598.4287 -37028.5441 310.5295 97.7705 127.0248 348802.4185 2.2491 2.2201 PRESSURE: 40553500 -268.797 102.717 -188.197 102.717 318.515 -38.0077 -188.197 -38.0077 -274.727 GPRESSURE: 40553500 -394.067 -1.38421 -101.999 166.442 425.392 -187.306 -347.264 16.9719 -223.736 PRESSAVG: 40553500 49.5022 14.3701 9.56903 14.3701 -12.1273 21.1406 9.56903 21.1406 -20.1874 GPRESSAVG: 40553500 49.0597 16.3286 9.60367 13.8437 -12.2742 19.616 7.3239 20.3579 -19.8865 TIMING: 40553500 CPU: 17287.3, 0.00929495/step Wall: 17287.3, 0.00929496/step, 24.3902 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40553500 1867.9231 10389.7171 6857.6167 80.9784 -81477.8665 667.9960 0.0000 0.0000 24287.7396 -37325.8956 308.6518 -61613.6351 -37147.6599 309.3627 -75.0032 -64.1370 349719.9239 5.7292 5.6330 PRESSURE: 40554000 -619.785 108.745 457.965 108.745 -638.834 27.3835 457.965 27.3835 -503.879 GPRESSURE: 40554000 -439.896 171.943 325.96 -8.35192 -683.883 -9.12751 401.257 116.851 -584.759 PRESSAVG: 40554000 31.0202 -5.26823 -39.3 -5.26823 -1.90269 21.1828 -39.3 21.1828 -8.47452 GPRESSAVG: 40554000 31.627 -4.75402 -38.9002 -5.56776 -1.87677 23.3371 -38.4744 22.0749 -8.55435 TIMING: 40554000 CPU: 17292, 0.0092929/step Wall: 17292, 0.00929289/step, 24.3835 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40554000 1959.8000 10454.8439 6860.8707 106.4264 -81411.8689 367.6780 0.0000 0.0000 24376.0753 -37286.1747 309.7743 -61662.2499 -37108.4773 309.7423 -587.4992 -569.5129 349478.2335 6.8810 7.0653 PRESSURE: 40554500 -16.7702 90.1822 78.2693 90.1822 -238.445 -158.362 78.2693 -158.362 -268.405 GPRESSURE: 40554500 -80.1139 132.97 30.8045 39.0821 -240.678 -87.8055 71.0234 -107.612 -102.781 PRESSAVG: 40554500 71.7994 30.5836 3.20032 30.5836 21.4427 -51.5842 3.20032 -51.5842 15.2038 GPRESSAVG: 40554500 71.0032 30.3735 1.6387 29.0032 22.3679 -53.1697 2.97902 -53.3514 14.6585 TIMING: 40554500 CPU: 17296.6, 0.00927268/step Wall: 17296.6, 0.00927268/step, 24.3292 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40554500 1905.3590 10402.1957 6797.4395 93.6163 -81114.1264 351.4043 0.0000 0.0000 24382.6601 -37181.4515 309.8580 -61564.1116 -36996.4622 309.9286 -174.5399 -141.1908 351643.8912 36.1486 36.0099 LDB: ============= START OF LOAD BALANCING ============== 17299.1 LDB: ============== END OF LOAD BALANCING =============== 17299.1 LDB: =============== DONE WITH MIGRATION ================ 17299.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17299.4 LDB: Largest compute 1030 load 0.041025 is 12.5% of average load 0.329115 LDB: Average compute 0.011220 is 3.4% of average load 0.329115 LDB: TIME 17299.4 LOAD: AVG 0.329115 MAX 0.363954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17299.5 LOAD: AVG 0.329115 MAX 0.363954 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17299.5 LOAD: AVG 0.329115 MAX 0.346771 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17299.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17299.5 WRITING COORDINATES TO DCD FILE AT STEP 40555000 WRITING COORDINATES TO RESTART FILE AT STEP 40555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40555000 -219.149 -283.149 100.836 -283.149 -80.0764 -173.81 100.836 -173.81 -215.274 GPRESSURE: 40555000 -158.221 -249.075 108.533 -280.541 -91.0893 -203.45 280.226 -131.717 -217.921 PRESSAVG: 40555000 -27.1519 -35.0633 -13.7176 -35.0633 -7.03269 -71.6194 -13.7176 -71.6194 -14.5702 GPRESSAVG: 40555000 -28.3197 -35.3929 -13.751 -34.0536 -5.36062 -70.1257 -13.4761 -71.1725 -15.0957 TIMING: 40555000 CPU: 17301.4, 0.00949684/step Wall: 17301.4, 0.00949684/step, 24.916 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40555000 1874.4655 10539.5411 6838.8642 88.3579 -81752.2295 661.6724 0.0000 0.0000 24390.7118 -37358.6166 309.9603 -61749.3284 -37181.9709 309.4645 -171.5001 -155.7436 350830.4646 -16.2516 -16.2587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40555000 PRESSURE: 40555500 83.6346 36.5459 5.62533 36.5459 -33.4454 358.984 5.62533 358.984 410.48 GPRESSURE: 40555500 154.848 101.643 49.1859 151.541 95.3993 233.143 -197.962 263.539 246.013 PRESSAVG: 40555500 41.0588 -27.0502 -3.19975 -27.0502 -28.8199 -15.1077 -3.19975 -15.1077 15.3038 GPRESSAVG: 40555500 40.5445 -27.4688 -3.83113 -25.5034 -28.3535 -14.4328 -3.79686 -16.9504 15.9949 TIMING: 40555500 CPU: 17306, 0.00926965/step Wall: 17306, 0.00926965/step, 24.3187 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40555500 1952.6035 10409.9093 6819.3750 89.1288 -81360.8158 477.7655 0.0000 0.0000 24390.3064 -37221.7274 309.9552 -61612.0338 -37043.0586 309.3136 153.5564 165.4203 351026.0539 9.1809 9.3953 PRESSURE: 40556000 393.39 9.14381 82.7108 9.14381 87.2676 305.574 82.7108 305.574 -686.339 GPRESSURE: 40556000 443.714 -39.3113 98.1909 5.30587 216.378 205.89 59.7161 208.006 -759.771 PRESSAVG: 40556000 -27.6241 -14.4171 32.7351 -14.4171 8.98478 14.0431 32.7351 14.0431 -0.679827 GPRESSAVG: 40556000 -27.4859 -13.0033 33.7033 -15.8234 9.83785 14.6179 31.5236 13.9193 -1.40786 TIMING: 40556000 CPU: 17310.6, 0.00927554/step Wall: 17310.6, 0.00927554/step, 24.3328 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40556000 1890.9354 10279.4412 6874.1304 80.5533 -81549.3187 782.5041 0.0000 0.0000 24326.5072 -37315.2471 309.1444 -61641.7543 -37125.1992 309.9461 -68.5603 -33.2261 350853.1161 -6.4397 -6.3520 LDB: ============= START OF LOAD BALANCING ============== 17314 LDB: ============== END OF LOAD BALANCING =============== 17314 LDB: =============== DONE WITH MIGRATION ================ 17314 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17314.4 LDB: Largest compute 3310 load 0.041120 is 12.5% of average load 0.329283 LDB: Average compute 0.011236 is 3.4% of average load 0.329283 LDB: TIME 17314.4 LOAD: AVG 0.329283 MAX 0.362989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17314.4 LOAD: AVG 0.329283 MAX 0.362989 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17314.4 LOAD: AVG 0.329283 MAX 0.347054 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17314.4 LDB: =============== DONE WITH MIGRATION ================ 17314.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40556500 -244.655 17.638 59.4686 17.638 -388.337 273.7 59.4686 273.7 -138.161 GPRESSURE: 40556500 -337.823 64.2413 156.904 94.7147 -250.297 212.785 -77.0254 262.594 -67.7295 PRESSAVG: 40556500 48.1843 20.7922 7.5952 20.7922 -30.4672 37.6072 7.5952 37.6072 16.4585 GPRESSAVG: 40556500 48.767 21.9708 8.46573 19.8059 -30.5808 37.0894 8.55091 36.6548 15.5919 TIMING: 40556500 CPU: 17315.3, 0.00929065/step Wall: 17315.3, 0.00929065/step, 24.3712 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40556500 1894.9988 10482.3338 6870.6293 78.7540 -81220.1854 309.7480 0.0000 0.0000 24422.7178 -37161.0036 310.3671 -61583.7215 -36988.2522 309.4134 -257.0509 -218.6164 350711.8752 11.3919 11.2594 PRESSURE: 40557000 347.893 385.224 -358.811 385.224 -287.11 239.635 -358.811 239.635 -459.637 GPRESSURE: 40557000 161.86 368.658 -333.39 328.17 -105.407 104.766 -193.465 299.46 -365.442 PRESSAVG: 40557000 5.33176 19.6696 17.6559 19.6696 1.45708 44.0432 17.6559 44.0432 -31.9758 GPRESSAVG: 40557000 5.65359 17.8438 16.9993 20.0088 2.25613 43.4482 18.7483 45.9498 -32.9592 TIMING: 40557000 CPU: 17319.9, 0.0092519/step Wall: 17319.9, 0.0092519/step, 24.2682 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40557000 1893.4644 10324.2249 6892.6573 91.3960 -81783.0601 885.1299 0.0000 0.0000 24527.5600 -37168.6277 311.6994 -61696.1877 -36981.0650 310.1058 -132.9512 -102.9964 349803.2257 -8.3957 -8.3498 PRESSURE: 40557500 515.042 -51.9001 301.705 -51.9001 98.0393 -7.03236 301.705 -7.03236 119.717 GPRESSURE: 40557500 401.37 -147.191 288.509 71.2109 198.125 -13.5019 258.574 39.4906 207.361 PRESSAVG: 40557500 -59.1748 55.5443 1.11194 55.5443 69.4218 17.8716 1.11194 17.8716 -24.1341 GPRESSAVG: 40557500 -58.8256 55.8337 1.34059 55.3882 67.1356 18.0126 -1.15307 19.5061 -23.7967 TIMING: 40557500 CPU: 17324.5, 0.00925995/step Wall: 17324.5, 0.00925995/step, 24.2881 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40557500 1960.3894 10469.6507 6904.5400 82.6477 -81730.4152 659.7293 0.0000 0.0000 24336.6817 -37316.7765 309.2737 -61653.4582 -37144.6301 310.3154 244.2662 268.9518 349456.3470 -4.6290 -5.1622 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 3020 load 0.039914 is 12.1% of average load 0.329370 LDB: Average compute 0.011259 is 3.4% of average load 0.329370 LDB: TIME 17329.2 LOAD: AVG 0.32937 MAX 0.352268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17329.2 LOAD: AVG 0.32937 MAX 0.352268 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17329.2 LOAD: AVG 0.32937 MAX 0.347245 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17329.2 LDB: =============== DONE WITH MIGRATION ================ 17329.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40558000 293.773 74.3501 -410.748 74.3501 42.1659 544.313 -410.748 544.313 155.973 GPRESSURE: 40558000 166.421 46.659 -516.278 163.954 71.4495 511.065 -293.424 504.922 304.246 PRESSAVG: 40558000 -78.3378 55.7138 -26.0596 55.7138 56.9606 8.40301 -26.0596 8.40301 22.7528 GPRESSAVG: 40558000 -80.3421 56.0115 -27.1754 54.3043 58.0414 9.56352 -27.0662 7.21533 22.71 TIMING: 40558000 CPU: 17329.2, 0.0093102/step Wall: 17329.2, 0.0093102/step, 24.4186 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40558000 1946.7481 10438.5819 6910.2970 101.1964 -81424.5303 680.3371 0.0000 0.0000 24272.4960 -37074.8738 308.4580 -61347.3698 -36888.8706 310.3945 163.9705 180.7053 349495.5998 0.4585 0.1365 PRESSURE: 40558500 427.654 228.41 302.975 228.41 96.9757 83.3556 302.975 83.3556 201.042 GPRESSURE: 40558500 559.135 122.5 330.09 256.546 86.1518 -112.388 203.324 146.205 159.663 PRESSAVG: 40558500 9.01013 2.79249 37.8595 2.79249 55.0105 -31.5762 37.8595 -31.5762 -0.846766 GPRESSAVG: 40558500 8.95788 4.06688 37.5444 2.95789 52.8753 -33.3846 37.955 -30.7468 -1.0278 TIMING: 40558500 CPU: 17333.8, 0.00924807/step Wall: 17333.8, 0.00924807/step, 24.2543 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40558500 1948.6363 10430.6408 6862.3456 102.2750 -81634.9649 726.5314 0.0000 0.0000 24535.6499 -37028.8859 311.8022 -61564.5358 -36849.0781 311.2063 241.8907 268.3168 350561.2308 21.0580 20.2685 PRESSURE: 40559000 -187.461 62.6294 109.953 62.6294 -693.249 167.306 109.953 167.306 -134.858 GPRESSURE: 40559000 -274.028 196.129 138.019 -100.7 -580.225 293.074 42.7257 91.1653 -106.748 PRESSAVG: 40559000 18.6675 39.3892 -6.4758 39.3892 -3.76776 -9.91861 -6.4758 -9.91861 26.4036 GPRESSAVG: 40559000 17.6538 41.7795 -5.3738 37.9575 -3.86274 -10.0668 -6.60006 -10.1707 26.1355 TIMING: 40559000 CPU: 17338.5, 0.00935014/step Wall: 17338.5, 0.00935014/step, 24.5207 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40559000 1919.3070 10410.3823 6907.8587 80.9925 -81382.4781 446.2524 0.0000 0.0000 24193.7451 -37423.9401 307.4573 -61617.6852 -37251.5397 310.3646 -338.5225 -320.3339 348969.6573 13.7678 13.3088 LDB: ============= START OF LOAD BALANCING ============== 17343.7 LDB: ============== END OF LOAD BALANCING =============== 17343.7 LDB: =============== DONE WITH MIGRATION ================ 17343.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17344.1 LDB: Largest compute 3084 load 0.040783 is 12.3% of average load 0.330401 LDB: Average compute 0.011266 is 3.4% of average load 0.330401 LDB: TIME 17344.1 LOAD: AVG 0.330401 MAX 0.357801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17344.1 LOAD: AVG 0.330401 MAX 0.357801 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17344.1 LOAD: AVG 0.330401 MAX 0.347878 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17344.1 LDB: =============== DONE WITH MIGRATION ================ 17344.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40559500 -80.0686 20.9548 385.77 20.9548 -371.911 -139.687 385.77 -139.687 146.681 GPRESSURE: 40559500 0.291393 110.074 379.875 3.03372 -318.507 -199.163 235.645 -231.761 109.491 PRESSAVG: 40559500 48.283 36.6317 15.9822 36.6317 -88.0783 -25.9312 15.9822 -25.9312 9.95802 GPRESSAVG: 40559500 49.573 35.9593 18.9563 37.9145 -86.2288 -25.5986 15.7562 -27.3879 8.61649 TIMING: 40559500 CPU: 17343.1, 0.00926123/step Wall: 17343.1, 0.00926123/step, 24.2863 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40559500 1923.7826 10502.3352 6889.8216 95.4988 -81583.2811 471.7676 0.0000 0.0000 24413.9766 -37286.0987 310.2560 -61700.0753 -37109.6477 309.1675 -101.7664 -69.5749 348785.1176 -9.9458 -9.3464 WRITING COORDINATES TO DCD FILE AT STEP 40560000 WRITING COORDINATES TO RESTART FILE AT STEP 40560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40560000 86.1897 -174.438 37.6621 -174.438 -485.144 108.728 37.6621 108.728 -307.186 GPRESSURE: 40560000 82.6019 -137.698 78.203 -95.4374 -456.801 140.89 3.36137 285.488 -320.686 PRESSAVG: 40560000 -33.0744 9.63716 39.2809 9.63716 49.4541 7.41608 39.2809 7.41608 -2.96852 GPRESSAVG: 40560000 -32.476 8.67552 37.7974 11.5445 48.5514 6.46559 39.4381 8.84269 -3.57129 TIMING: 40560000 CPU: 17347.8, 0.00928979/step Wall: 17347.8, 0.00928979/step, 24.3599 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40560000 1927.3769 10397.4233 6905.1514 76.4670 -81671.0232 631.9917 0.0000 0.0000 24546.5078 -37186.1051 311.9402 -61732.6129 -37009.4181 309.2513 -235.3802 -231.6284 349780.1210 4.4704 4.1680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40560000 PRESSURE: 40560500 152.805 305.677 40.7836 305.677 405.055 -130.35 40.7836 -130.35 268.134 GPRESSURE: 40560500 236.514 236.014 175.93 82.2021 405.726 -79.5781 -152.048 15.5832 216.558 PRESSAVG: 40560500 8.19532 -3.82164 34.3231 -3.82164 37.9558 -17.0286 34.3231 -17.0286 -9.45536 GPRESSAVG: 40560500 7.7923 -3.1295 35.1896 -2.73004 36.3441 -14.9792 33.8942 -16.75 -9.81398 TIMING: 40560500 CPU: 17352.4, 0.00930033/step Wall: 17352.4, 0.00930033/step, 24.3862 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40560500 1908.9690 10394.1755 6879.5564 96.9473 -81840.8091 854.8669 0.0000 0.0000 24450.0666 -37256.2273 310.7146 -61706.2940 -37088.4582 309.5514 275.3313 286.2660 349432.0631 12.2319 11.4408 LDB: ============= START OF LOAD BALANCING ============== 17358.6 LDB: ============== END OF LOAD BALANCING =============== 17358.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17358.6 LDB: ============= START OF LOAD BALANCING ============== 17358.9 LDB: Largest compute 3083 load 0.043017 is 13.1% of average load 0.329547 LDB: Average compute 0.011267 is 3.4% of average load 0.329547 LDB: TIME 17358.9 LOAD: AVG 0.329547 MAX 0.35567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17358.9 LOAD: AVG 0.329547 MAX 0.35567 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17358.9 LOAD: AVG 0.329547 MAX 0.34733 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17358.9 LDB: =============== DONE WITH MIGRATION ================ 17359 Info: useSync: 1 useProxySync: 0 PRESSURE: 40561000 378.654 -80.2543 139.133 -80.2542 409.623 178.533 139.133 178.533 975.231 GPRESSURE: 40561000 369.782 -231.076 185.67 -7.63876 499.304 20.1535 180.328 160.822 944.588 PRESSAVG: 40561000 44.9237 34.2188 -53.0827 34.2188 -44.8683 -21.2411 -53.0827 -21.2411 -4.90617 GPRESSAVG: 40561000 43.5914 33.873 -52.5355 33.1757 -46.2451 -22.0758 -54.8246 -21.6463 -6.27102 TIMING: 40561000 CPU: 17357, 0.00926692/step Wall: 17357, 0.00926692/step, 24.2974 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40561000 1913.9768 10368.9428 6878.4227 90.0684 -81478.3017 802.7699 0.0000 0.0000 24269.5848 -37154.5363 308.4210 -61424.1211 -36985.8498 309.4861 587.8359 604.5579 349423.0032 -1.6169 -2.9749 PRESSURE: 40561500 -231.223 98.9893 162.71 98.9893 -7.15812 -38.2053 162.71 -38.2053 -193.244 GPRESSURE: 40561500 -129.013 88.5447 137.632 305.739 70.2276 7.74751 37.0671 -135.956 -276.667 PRESSAVG: 40561500 -26.6199 30.0594 -20.9994 30.0594 -42.6566 0.758658 -20.9994 0.758658 2.23424 GPRESSAVG: 40561500 -26.9169 30.823 -21.1151 30.8928 -41.5879 0.331279 -20.4464 1.51126 3.23272 TIMING: 40561500 CPU: 17361.7, 0.00922401/step Wall: 17361.7, 0.00922401/step, 24.1835 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40561500 1918.9230 10487.9808 6869.9845 85.0535 -81586.5850 676.9462 0.0000 0.0000 24260.3650 -37287.3321 308.3039 -61547.6971 -37114.8691 309.0508 -143.8750 -111.8176 350234.6089 -22.3474 -21.7573 PRESSURE: 40562000 102.439 -137.494 -147.102 -137.494 -206.722 313.421 -147.102 313.421 -57.4247 GPRESSURE: 40562000 103.117 -333.732 -44.6745 -202.487 -186.759 210.258 -35.4148 347.594 -28.61 PRESSAVG: 40562000 6.82126 5.76476 -7.13134 5.76476 4.66713 -29.4063 -7.13134 -29.4063 -26.6147 GPRESSAVG: 40562000 5.39986 5.84659 -7.38447 4.46076 4.08405 -28.3574 -6.35644 -30.7433 -25.7355 TIMING: 40562000 CPU: 17366.3, 0.00922271/step Wall: 17366.3, 0.00922271/step, 24.1789 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40562000 1890.2197 10442.6425 6809.8998 81.7379 -81366.9274 536.4610 0.0000 0.0000 24692.9985 -36912.9680 313.8018 -61605.9666 -36731.4491 310.1657 -53.9027 -37.4173 349714.4205 -5.0421 -5.4172 PRESSURE: 40562500 -756.49 -79.1577 181.45 -79.1577 -184.431 69.5578 181.45 69.5578 261.838 GPRESSURE: 40562500 -821.609 50.2652 264.056 -220.665 -100.476 26.0704 151.063 89.9388 336.455 PRESSAVG: 40562500 32.8363 -77 -49.2434 -77 -43.8264 7.44459 -49.2434 7.44459 7.07828 GPRESSAVG: 40562500 32.3949 -77.1885 -47.8296 -77.7224 -43.3918 5.92274 -50.0676 8.6248 5.20669 TIMING: 40562500 CPU: 17370.9, 0.0092445/step Wall: 17370.9, 0.0092445/step, 24.2347 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40562500 1950.8011 10353.9673 6916.7462 95.9476 -81478.5617 636.4528 0.0000 0.0000 24458.7018 -37065.9449 310.8244 -61524.6467 -36892.2682 311.0253 -226.3614 -195.2100 350732.0575 -1.3040 -1.9301 LDB: ============= START OF LOAD BALANCING ============== 17373.4 LDB: ============== END OF LOAD BALANCING =============== 17373.4 LDB: =============== DONE WITH MIGRATION ================ 17373.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17373.7 LDB: Largest compute 3083 load 0.040551 is 12.3% of average load 0.329416 LDB: Average compute 0.011246 is 3.4% of average load 0.329416 LDB: TIME 17373.7 LOAD: AVG 0.329416 MAX 0.355077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17373.7 LOAD: AVG 0.329416 MAX 0.355077 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17373.7 LOAD: AVG 0.329416 MAX 0.346859 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17373.7 LDB: =============== DONE WITH MIGRATION ================ 17373.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40563000 -93.4192 -175.427 263.727 -175.427 49.4995 -71.0793 263.727 -71.0793 -28.7816 GPRESSURE: 40563000 -66.3501 -273.299 196.824 -216.099 0.953986 -39.6648 285.039 -231.065 18.1958 PRESSAVG: 40563000 -70.3928 26.7377 -7.36275 26.7377 95.5899 6.66376 -7.36275 6.66376 16.9294 GPRESSAVG: 40563000 -70.3964 27.0113 -7.47398 28.2845 95.5095 6.41346 -6.49123 4.56137 17.8793 TIMING: 40563000 CPU: 17375.5, 0.00926708/step Wall: 17375.5, 0.00926708/step, 24.2926 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40563000 1868.7507 10548.1466 6887.1409 96.8950 -81556.0584 657.9688 0.0000 0.0000 24415.7463 -37081.4101 310.2785 -61497.1564 -36906.2438 310.5593 -24.2338 -15.7334 349753.4347 14.0422 14.3308 PRESSURE: 40563500 381.763 501.307 -428.083 501.307 268.268 185.141 -428.083 185.141 -506.646 GPRESSURE: 40563500 489.059 413.053 -500.044 354.982 228.752 198.414 -347.389 158.995 -597.086 PRESSAVG: 40563500 -28.0871 3.47947 18.5387 3.47947 -1.43355 58.096 18.5387 58.096 17.9952 GPRESSAVG: 40563500 -27.8891 3.21044 19.6302 5.00709 -0.579397 58.6566 18.5151 55.8054 17.8558 TIMING: 40563500 CPU: 17380.1, 0.00921164/step Wall: 17380.1, 0.00921164/step, 24.146 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40563500 1893.2933 10552.9250 6862.1827 92.1454 -81670.5054 824.0107 0.0000 0.0000 24545.6622 -36900.2861 311.9295 -61445.9483 -36727.0717 310.8400 47.7953 40.2417 350341.5214 -3.8418 -3.5376 PRESSURE: 40564000 -123.43 -188.127 43.5979 -188.127 -51.1963 -34.9915 43.5979 -34.9915 132.849 GPRESSURE: 40564000 -85.3413 -181.974 86.3233 -145.434 -68.3399 -4.88078 -156.718 -75.2462 181.426 PRESSAVG: 40564000 32.9578 57.351 -20.2593 57.351 -14.5958 -14.4758 -20.2593 -14.4758 28.266 GPRESSAVG: 40564000 34.0677 56.9732 -19.6933 57.0076 -14.9955 -14.033 -19.8413 -13.5364 27.9183 TIMING: 40564000 CPU: 17384.7, 0.00922622/step Wall: 17384.7, 0.00922622/step, 24.183 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40564000 1924.4602 10421.7025 6901.0062 100.1576 -81310.3100 652.8101 0.0000 0.0000 24509.5425 -36800.6309 311.4705 -61310.1734 -36619.3361 311.6729 -13.9257 9.2481 350116.3771 15.5426 15.6635 LDB: ============= START OF LOAD BALANCING ============== 17388.1 LDB: ============== END OF LOAD BALANCING =============== 17388.1 LDB: =============== DONE WITH MIGRATION ================ 17388.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17388.5 LDB: Largest compute 1884 load 0.040249 is 12.2% of average load 0.328772 LDB: Average compute 0.011249 is 3.4% of average load 0.328772 LDB: TIME 17388.5 LOAD: AVG 0.328772 MAX 0.35353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17388.5 LOAD: AVG 0.328772 MAX 0.35353 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17388.5 LOAD: AVG 0.328772 MAX 0.346639 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17388.5 LDB: =============== DONE WITH MIGRATION ================ 17388.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40564500 336.084 487.115 243.598 487.115 84.8822 -177.513 243.598 -177.513 626.805 GPRESSURE: 40564500 314.645 436.822 278.743 556.893 233.627 -121.446 216.007 -187.621 484.361 PRESSAVG: 40564500 1.06379 53.2868 -22.9415 53.2868 6.52199 31.6738 -22.9415 31.6738 -27.7247 GPRESSAVG: 40564500 -0.807932 54.3095 -23.5079 52.2783 5.95491 32.6457 -23.265 29.6889 -25.7483 TIMING: 40564500 CPU: 17389.4, 0.00927274/step Wall: 17389.4, 0.00927273/step, 24.3036 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40564500 1864.9450 10507.1537 6876.9591 85.8622 -81335.6940 613.5375 0.0000 0.0000 24362.6400 -37024.5964 309.6036 -61387.2364 -36849.1611 311.0565 349.2568 344.2111 350377.7471 -6.7130 -6.8671 WRITING COORDINATES TO DCD FILE AT STEP 40565000 WRITING COORDINATES TO RESTART FILE AT STEP 40565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40565000 58.3237 -26.6489 58.7312 -26.6489 -749.757 -2.69447 58.7312 -2.69447 -45.1421 GPRESSURE: 40565000 3.61121 28.7317 14.1916 28.8652 -549.637 -154.861 219.709 -102.987 -108.102 PRESSAVG: 40565000 34.4835 -8.93359 46.0759 -8.93359 -39.3556 24.7833 46.0759 24.7833 -0.514033 GPRESSAVG: 40565000 34.4107 -8.44765 47.922 -8.98203 -39.1789 23.8451 45.6985 26.5361 -1.15106 TIMING: 40565000 CPU: 17394.1, 0.0093436/step Wall: 17394.1, 0.0093436/step, 24.488 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40565000 1984.9107 10345.1506 6899.0056 76.3883 -81051.1180 383.3841 0.0000 0.0000 24364.7477 -36997.5311 309.6304 -61362.2788 -36817.2906 310.3114 -245.5252 -218.0425 350421.1897 -1.7954 -1.9731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40565000 PRESSURE: 40565500 384.781 -248.983 -138.878 -248.983 -103.82 65.3369 -138.878 65.3369 -165.694 GPRESSURE: 40565500 317.238 -193.648 -97.5761 -315.049 -148.58 -16.6912 -162.051 26.3325 8.7764 PRESSAVG: 40565500 70.628 14.0564 -67.5661 14.0564 -19.352 5.05543 -67.5661 5.05543 -3.94512 GPRESSAVG: 40565500 70.8444 16.1069 -68.5806 13.6783 -18.8352 3.56685 -67.3135 6.89598 -5.19291 TIMING: 40565500 CPU: 17398.7, 0.00930695/step Wall: 17398.7, 0.00930695/step, 24.3907 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40565500 1952.5500 10517.4199 6907.2534 98.9066 -81368.7969 699.4764 0.0000 0.0000 24513.9637 -36679.2269 311.5266 -61193.1906 -36492.2417 311.5201 38.4227 59.1449 350438.9569 15.7770 15.6055 LDB: ============= START OF LOAD BALANCING ============== 17403 LDB: ============== END OF LOAD BALANCING =============== 17403 LDB: =============== DONE WITH MIGRATION ================ 17403 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17403.4 LDB: Largest compute 3381 load 0.040818 is 12.4% of average load 0.330474 LDB: Average compute 0.011292 is 3.4% of average load 0.330474 LDB: TIME 17403.4 LOAD: AVG 0.330474 MAX 0.355567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17403.4 LOAD: AVG 0.330474 MAX 0.355567 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17403.4 LOAD: AVG 0.330474 MAX 0.348339 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17403.4 LDB: =============== DONE WITH MIGRATION ================ 17403.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40566000 86.6106 -47.0489 -193.624 -47.0489 155.652 -180.473 -193.624 -180.473 134.108 GPRESSURE: 40566000 9.82592 42.3916 -133.004 153.36 209.989 -91.7419 -343.148 -151.173 214.854 PRESSAVG: 40566000 5.48324 5.73644 -35.1087 5.73644 -27.1191 -9.49427 -35.1087 -9.49427 6.24341 GPRESSAVG: 40566000 7.083 3.70301 -33.6361 6.03553 -27.6352 -5.44775 -35.5711 -11.2449 4.88685 TIMING: 40566000 CPU: 17403.4, 0.00931935/step Wall: 17403.4, 0.00931935/step, 24.4219 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40566000 1893.2178 10490.7824 6938.5971 98.7010 -81339.1576 599.5990 0.0000 0.0000 24336.0492 -36982.2111 309.2657 -61318.2603 -36804.8933 311.4232 125.4568 144.8895 349626.6876 -5.1308 -5.2218 PRESSURE: 40566500 562.357 -68.0819 107.558 -68.0819 122.232 -105.59 107.558 -105.59 202.076 GPRESSURE: 40566500 611.018 138.246 241.694 -191.167 148.167 64.342 79.5969 -49.517 217.266 PRESSAVG: 40566500 57.6911 13.9991 3.45037 13.9991 -62.9184 -52.0214 3.45037 -52.0214 5.51051 GPRESSAVG: 40566500 56.95 15.9039 0.532799 12.6327 -61.1166 -51.8468 2.28142 -52.2482 5.23727 TIMING: 40566500 CPU: 17408.1, 0.00937308/step Wall: 17408.1, 0.00937307/step, 24.5614 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40566500 1893.2727 10560.5748 6886.4653 91.4405 -81342.1007 507.2634 0.0000 0.0000 24243.5617 -37159.5223 308.0903 -61403.0840 -36997.6328 310.3988 295.5550 325.4837 349862.5636 0.0944 0.3569 PRESSURE: 40567000 602.355 246.81 -119.409 246.81 409.166 91.8044 -119.409 91.8044 43.9809 GPRESSURE: 40567000 690.424 292.467 -176.081 268.918 275.732 -93.4489 3.84082 -1.42007 109.228 PRESSAVG: 40567000 17.6823 -44.8788 -10.7934 -44.8788 -31.848 -27.8896 -10.7934 -27.8896 -21.6362 GPRESSAVG: 40567000 16.444 -46.3609 -10.3533 -44.5192 -32.848 -27.282 -9.14725 -28.9788 -21.691 TIMING: 40567000 CPU: 17412.7, 0.00934122/step Wall: 17412.7, 0.00934122/step, 24.4766 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40567000 1868.5715 10722.1141 6832.7639 102.1105 -81796.2963 696.6570 0.0000 0.0000 24392.5155 -37181.5638 309.9833 -61574.0793 -37015.1904 310.5348 351.8340 358.4613 348704.1659 -11.9340 -12.6983 LDB: ============= START OF LOAD BALANCING ============== 17418 LDB: ============== END OF LOAD BALANCING =============== 17418 LDB: =============== DONE WITH MIGRATION ================ 17418 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17418.4 LDB: Largest compute 3226 load 0.039620 is 12.0% of average load 0.330599 LDB: Average compute 0.011294 is 3.4% of average load 0.330599 LDB: TIME 17418.4 LOAD: AVG 0.330599 MAX 0.359982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17418.4 LOAD: AVG 0.330599 MAX 0.359982 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17418.4 LOAD: AVG 0.330599 MAX 0.348355 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17418.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17418.4 PRESSURE: 40567500 501.12 358.444 103.19 358.444 -148.582 -209.859 103.19 -209.859 660.231 GPRESSURE: 40567500 469.128 255.306 -27.4229 426.711 47.819 -138.135 77.4393 -28.5029 605.603 PRESSAVG: 40567500 4.18007 -6.96146 -13.4163 -6.96146 -20.4068 -7.71179 -13.4163 -7.71179 -0.685682 GPRESSAVG: 40567500 6.06612 -6.98367 -15.4493 -6.46942 -19.8915 -8.03704 -13.3183 -4.39178 -1.0861 TIMING: 40567500 CPU: 17417.5, 0.00945386/step Wall: 17417.5, 0.00945386/step, 24.7704 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40567500 1861.0535 10545.4983 6908.4094 92.6538 -81926.3751 797.0061 0.0000 0.0000 24412.0668 -37309.6871 310.2317 -61721.7539 -37137.0492 310.2776 337.5896 374.1834 349377.5401 -5.6375 -4.9705 PRESSURE: 40568000 95.9429 18.5846 151.698 18.5846 -88.4562 -280.432 151.698 -280.432 -121.274 GPRESSURE: 40568000 3.89246 114.036 222.038 128.621 -55.7955 -163.67 86.9055 -415.41 -26.2999 PRESSAVG: 40568000 31.2231 10.2046 25.2745 10.2046 -33.4186 4.21545 25.2745 4.21545 -12.2888 GPRESSAVG: 40568000 30.4664 12.5698 27.3691 10.1371 -34.1256 5.04542 23.3616 4.08648 -11.734 TIMING: 40568000 CPU: 17422.1, 0.00930149/step Wall: 17422.1, 0.00930149/step, 24.3699 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40568000 1962.3146 10480.4617 6871.2855 81.3733 -81626.3846 603.1571 0.0000 0.0000 24386.1230 -37241.6693 309.9020 -61627.7923 -37067.5665 310.2602 -37.9290 -26.0676 348812.8682 -4.8281 -5.1311 PRESSURE: 40568500 -165.53 372.563 29.5926 372.563 -77.4803 -29.2855 29.5926 -29.2855 -345.584 GPRESSURE: 40568500 -82.2543 372.999 -93.9322 251.358 -97.492 -124.121 149.894 7.1927 -398.697 PRESSAVG: 40568500 -26.3799 48.5431 42.4738 48.5431 31.8207 -17.1354 42.4738 -17.1354 14.8567 GPRESSAVG: 40568500 -26.1911 46.9324 40.6179 50.275 29.8186 -17.2258 43.1225 -16.9505 13.0499 TIMING: 40568500 CPU: 17426.8, 0.00931671/step Wall: 17426.8, 0.00931671/step, 24.4085 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40568500 1905.2399 10444.4897 6875.9005 86.5583 -81245.5877 536.0749 0.0000 0.0000 24363.8766 -37033.4479 309.6193 -61397.3245 -36843.9912 311.0656 -196.1981 -192.8145 349566.9493 6.7658 5.5591 LDB: ============= START OF LOAD BALANCING ============== 17432.9 LDB: ============== END OF LOAD BALANCING =============== 17432.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17432.9 LDB: ============= START OF LOAD BALANCING ============== 17433.3 LDB: Largest compute 898 load 0.041996 is 12.7% of average load 0.330380 LDB: Average compute 0.011267 is 3.4% of average load 0.330380 LDB: TIME 17433.3 LOAD: AVG 0.33038 MAX 0.354684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17433.3 LOAD: AVG 0.33038 MAX 0.354684 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17433.3 LOAD: AVG 0.33038 MAX 0.347437 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17433.3 LDB: =============== DONE WITH MIGRATION ================ 17433.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40569000 79.7761 -29.204 153.383 -29.204 46.7594 -63.008 153.383 -63.008 48.8638 GPRESSURE: 40569000 155.944 108.961 105.495 -3.61481 60.1241 -32.2112 148.626 -155.036 23.5484 PRESSAVG: 40569000 25.404 75.506 -63.1945 75.506 -40.4002 20.7765 -63.1945 20.7765 -15.0166 GPRESSAVG: 40569000 24.1032 75.6058 -62.7961 75.9809 -40.7075 21.0498 -63.4435 20.916 -15.2608 TIMING: 40569000 CPU: 17431.4, 0.00929411/step Wall: 17431.4, 0.00929411/step, 24.348 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40569000 1876.0755 10270.4947 6880.4054 86.5736 -81533.3402 563.7489 0.0000 0.0000 24292.6605 -37563.3815 308.7143 -61856.0420 -37380.1764 308.2290 58.4664 79.8723 349762.0410 -10.0042 -10.6217 PRESSURE: 40569500 -392.811 338.699 -144.924 338.699 115.793 176.435 -144.924 176.435 -253.556 GPRESSURE: 40569500 -298.485 473.029 -73.6464 254.22 -41.5188 210.72 -160.994 105.538 -183.71 PRESSAVG: 40569500 16.7784 108.119 -32.5539 108.119 -9.68419 41.4173 -32.5539 41.4173 19.7543 GPRESSAVG: 40569500 15.6131 108.896 -30.8114 107.963 -10.016 41.6172 -32.0955 40.6311 20.0858 TIMING: 40569500 CPU: 17436, 0.00924141/step Wall: 17436, 0.00924141/step, 24.2087 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40569500 1917.6305 10323.6484 6833.2464 86.3999 -81205.3646 529.6899 0.0000 0.0000 24431.8340 -37082.9155 310.4829 -61514.7495 -36903.1165 308.9404 -176.8580 -174.5713 350890.0068 8.9495 8.5609 WRITING COORDINATES TO DCD FILE AT STEP 40570000 WRITING COORDINATES TO RESTART FILE AT STEP 40570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40570000 36.8272 -375.642 -177.945 -375.642 249.562 -181.431 -177.945 -181.431 -211.182 GPRESSURE: 40570000 202.788 -361.861 10.4432 -229.447 207.249 -7.25562 -3.26387 -84.1818 -212.86 PRESSAVG: 40570000 39.5249 33.1494 84.3088 33.1494 -25.6982 32.7197 84.3088 32.7197 -2.37441 GPRESSAVG: 40570000 38.3153 32.3108 82.901 33.476 -24.8916 31.7025 85.0071 33.3236 -1.81768 TIMING: 40570000 CPU: 17440.7, 0.00928357/step Wall: 17440.7, 0.00928357/step, 24.3178 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40570000 1926.4426 10379.0786 6880.5749 91.8868 -81375.3031 793.5624 0.0000 0.0000 24557.7588 -36745.9990 312.0832 -61303.7578 -36562.8979 310.8162 25.0693 65.7255 350022.3800 3.8175 3.8687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40570000 PRESSURE: 40570500 -475.372 115.668 -67.0409 115.668 453.532 -124.799 -67.0409 -124.799 25.0168 GPRESSURE: 40570500 -366.092 34.1748 -95.9836 129.282 353.249 -57.1328 -227.623 -177.158 105.349 PRESSAVG: 40570500 18.0367 7.01324 25.1862 7.01324 -45.6106 -40.9479 25.1862 -40.9479 8.13633 GPRESSAVG: 40570500 17.2542 6.63722 23.8271 6.90564 -45.2 -40.6857 23.9 -42.5855 8.31278 TIMING: 40570500 CPU: 17445.3, 0.00929984/step Wall: 17445.3, 0.00929984/step, 24.3591 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40570500 1905.0120 10390.9318 6852.0269 94.4179 -81724.8528 744.6631 0.0000 0.0000 24558.5571 -37179.2439 312.0933 -61737.8010 -37007.4337 310.8704 1.0587 30.8354 350755.7349 -6.4792 -6.5444 LDB: ============= START OF LOAD BALANCING ============== 17447.8 LDB: ============== END OF LOAD BALANCING =============== 17447.8 LDB: =============== DONE WITH MIGRATION ================ 17447.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17448.2 LDB: Largest compute 3083 load 0.040425 is 12.3% of average load 0.329749 LDB: Average compute 0.011251 is 3.4% of average load 0.329749 LDB: TIME 17448.2 LOAD: AVG 0.329749 MAX 0.354515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17448.2 LOAD: AVG 0.329749 MAX 0.354515 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17448.2 LOAD: AVG 0.329749 MAX 0.3474 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17448.2 LDB: =============== DONE WITH MIGRATION ================ 17448.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40571000 -149.154 575.769 -40.5294 575.769 -88.2126 40.191 -40.5294 40.191 663.656 GPRESSURE: 40571000 -181.657 505.275 -86.6409 576.667 -4.74535 74.4935 -17.8174 -83.3149 629.037 PRESSAVG: 40571000 15.9369 60.8021 -2.08627 60.8021 -22.2798 11.6432 -2.08627 11.6432 15.1912 GPRESSAVG: 40571000 16.9395 62.141 -2.46515 60.853 -23.3178 12.1176 -2.13779 11.6031 13.2595 TIMING: 40571000 CPU: 17450, 0.0093327/step Wall: 17450, 0.0093327/step, 24.4439 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40571000 1882.9193 10527.6896 6860.2431 88.0453 -81556.0751 766.9709 0.0000 0.0000 24290.9934 -37139.2136 308.6931 -61430.2070 -36958.2924 310.6013 142.0964 147.5449 350305.8791 2.9495 2.2937 PRESSURE: 40571500 366.64 -180.765 103.769 -180.765 362.913 193.215 103.769 193.215 -45.7735 GPRESSURE: 40571500 496.127 -174.751 20.5139 -121.941 248.341 299.569 210.088 450.487 -21.8955 PRESSAVG: 40571500 -12.0913 40.6352 15.2062 40.6352 -50.2553 -50.003 15.2062 -50.003 -12.289 GPRESSAVG: 40571500 -12.7923 39.2272 17.3947 40.6795 -50.2034 -50.4986 15.9389 -49.2032 -11.3799 TIMING: 40571500 CPU: 17454.6, 0.0093/step Wall: 17454.6, 0.0093/step, 24.357 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40571500 1898.8119 10522.4717 6923.5564 82.8441 -81495.8689 656.2282 0.0000 0.0000 24592.0341 -36819.9224 312.5188 -61411.9566 -36653.3431 311.0920 227.9264 240.8578 349451.2770 -24.8785 -24.7918 PRESSURE: 40572000 330.534 24.6529 330.623 24.6529 35.0763 -117.437 330.623 -117.437 452.657 GPRESSURE: 40572000 246.387 -78.4817 236.542 196.241 92.9779 -41.5735 308.431 5.57657 546.296 PRESSAVG: 40572000 -0.301676 53.1228 50.0275 53.1228 -69.9205 14.3676 50.0275 14.3676 -15.7697 GPRESSAVG: 40572000 0.368403 52.6976 50.1373 52.8946 -70.811 15.1598 48.9869 14.1732 -16.6711 TIMING: 40572000 CPU: 17459.3, 0.00929857/step Wall: 17459.3, 0.00929857/step, 24.3519 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40572000 1870.3700 10472.3697 6890.0179 97.7639 -81002.8174 479.5988 0.0000 0.0000 24370.6370 -36822.0601 309.7052 -61192.6971 -36647.7821 312.0147 272.7557 295.2202 350933.3961 -28.6639 -29.0379 LDB: ============= START OF LOAD BALANCING ============== 17462.7 LDB: ============== END OF LOAD BALANCING =============== 17462.7 LDB: =============== DONE WITH MIGRATION ================ 17462.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17463 LDB: Largest compute 3083 load 0.041501 is 12.6% of average load 0.330256 LDB: Average compute 0.011267 is 3.4% of average load 0.330256 LDB: TIME 17463.1 LOAD: AVG 0.330256 MAX 0.360319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17463.1 LOAD: AVG 0.330256 MAX 0.360319 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17463.1 LOAD: AVG 0.330256 MAX 0.347071 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17463.1 LDB: =============== DONE WITH MIGRATION ================ 17463.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40572500 -629.347 -39.2332 276.895 -39.2332 -232.038 -38.8973 276.895 -38.8973 156.852 GPRESSURE: 40572500 -389.137 91.1382 138.599 -24.491 -221.869 38.4436 360.032 124.464 22.5051 PRESSAVG: 40572500 -63.3593 -4.83849 80.9865 -4.83849 -6.66329 -4.17642 80.9865 -4.17642 -9.8819 GPRESSAVG: 40572500 -62.9455 -6.00676 79.5512 -6.32956 -7.48407 -4.77255 80.9222 -5.65413 -8.65458 TIMING: 40572500 CPU: 17464, 0.00934084/step Wall: 17464, 0.00934084/step, 24.4613 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40572500 1935.4665 10457.1582 6924.4759 103.3235 -81179.4750 562.9908 0.0000 0.0000 24353.5517 -36842.5084 309.4881 -61196.0601 -36669.3216 311.7271 -234.8446 -196.1669 350661.1014 -26.6348 -26.3614 PRESSURE: 40573000 -749.513 -291.616 -74.2563 -291.616 111.349 -34.9453 -74.2563 -34.9453 337.381 GPRESSURE: 40573000 -743.791 -324.596 101.368 -429.156 183.374 -66.1314 -9.61472 5.40911 357.043 PRESSAVG: 40573000 -7.16183 10.0303 36.9855 10.0303 51.7885 -47.4901 36.9855 -47.4901 23.8492 GPRESSAVG: 40573000 -5.66228 12.3831 36.4905 9.98765 48.4349 -46.7787 38.4876 -47.2889 23.9494 TIMING: 40573000 CPU: 17468.6, 0.00932273/step Wall: 17468.6, 0.00932274/step, 24.4126 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40573000 1922.4902 10452.1134 6877.6976 98.3520 -81262.4917 444.2755 0.0000 0.0000 24482.8364 -36984.7267 311.1311 -61467.5630 -36808.9448 311.2046 -100.2611 -67.7912 349437.8888 22.8253 22.2407 PRESSURE: 40573500 -194.198 -122.264 59.6984 -122.264 13.5468 43.7175 59.6984 43.7175 338.107 GPRESSURE: 40573500 -28.2916 -108.16 -35.7823 -85.7429 -62.0032 32.5177 -89.3013 60.5639 353.015 PRESSAVG: 40573500 -62.5641 -22.2902 -47.8541 -22.2902 -18.9773 14.1669 -47.8541 14.1669 -17.0958 GPRESSAVG: 40573500 -61.0627 -19.8958 -47.3579 -22.3506 -17.6426 14.2998 -48.1298 15.0343 -15.9846 TIMING: 40573500 CPU: 17473.3, 0.00929563/step Wall: 17473.3, 0.00929562/step, 24.3403 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40573500 1841.2627 10500.0472 6943.3312 85.9391 -81030.7601 538.0481 0.0000 0.0000 24383.1452 -36738.9867 309.8642 -61122.1319 -36564.4366 310.8775 52.4853 87.5734 351160.9742 -32.8790 -31.5633 LDB: ============= START OF LOAD BALANCING ============== 17477.6 LDB: ============== END OF LOAD BALANCING =============== 17477.6 LDB: =============== DONE WITH MIGRATION ================ 17477.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17478 LDB: Largest compute 3309 load 0.041884 is 12.7% of average load 0.329894 LDB: Average compute 0.011227 is 3.4% of average load 0.329894 LDB: TIME 17478 LOAD: AVG 0.329894 MAX 0.353433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17478 LOAD: AVG 0.329894 MAX 0.353433 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17478 LOAD: AVG 0.329894 MAX 0.347449 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17478 LDB: =============== DONE WITH MIGRATION ================ 17478 Info: useSync: 1 useProxySync: 0 PRESSURE: 40574000 -684.695 51.2516 125.378 51.2516 -178.8 289.396 125.378 289.396 -342.671 GPRESSURE: 40574000 -761.264 23.0821 -55.5427 -263.182 -305.641 199.755 -185.969 208.505 -129.366 PRESSAVG: 40574000 15.5987 -1.93411 9.27882 -1.93411 -25.1148 17.1408 9.27882 17.1408 -4.14799 GPRESSAVG: 40574000 15.2825 -3.84197 8.42859 -2.66483 -26.4506 18.3248 10.1655 15.8198 -3.82314 TIMING: 40574000 CPU: 17477.9, 0.00930724/step Wall: 17477.9, 0.00930724/step, 24.3695 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40574000 1908.3886 10445.4485 6880.1719 90.3841 -81417.3915 693.0688 0.0000 0.0000 24455.1903 -36944.7393 310.7797 -61399.9296 -36760.3041 311.6512 -402.0553 -398.7571 351809.4729 -4.5547 -4.9971 PRESSURE: 40574500 373.405 74.98 93.77 74.98 709.671 -227.547 93.77 -227.547 92.1968 GPRESSURE: 40574500 355.927 -76.1966 43.7321 4.75894 633.544 -205.051 142.311 -353.784 264.101 PRESSAVG: 40574500 16.6641 9.13207 31.6793 9.13207 6.2359 18.5183 31.6793 18.5183 29.1903 GPRESSAVG: 40574500 15.0806 8.72745 31.7696 10.983 6.07094 19.1577 32.1621 17.6503 29.1427 TIMING: 40574500 CPU: 17482.6, 0.00926576/step Wall: 17482.6, 0.00926576/step, 24.2596 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40574500 1914.2800 10410.9243 6844.1222 96.0665 -81228.4755 695.8783 0.0000 0.0000 24542.7683 -36724.4357 311.8927 -61267.2040 -36541.8557 310.3851 391.7576 417.8571 352291.9354 17.3634 16.7648 WRITING COORDINATES TO DCD FILE AT STEP 40575000 WRITING COORDINATES TO RESTART FILE AT STEP 40575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40575000 -304.964 140.588 95.272 140.588 127.567 201.157 95.272 201.157 342.037 GPRESSURE: 40575000 -188.617 160.585 86.9229 269.08 193.982 226.813 154.58 54.5381 235.755 PRESSAVG: 40575000 11.4637 80.7554 46.4119 80.7554 -12.8397 -11.0971 46.4119 -11.0971 -23.0607 GPRESSAVG: 40575000 10.9838 78.9071 48.0294 80.9946 -14.1782 -11.8144 46.2141 -10.7275 -22.9109 TIMING: 40575000 CPU: 17487.2, 0.0093577/step Wall: 17487.2, 0.0093577/step, 24.499 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40575000 1916.2219 10509.8604 6946.4251 85.9603 -81357.0256 685.0408 0.0000 0.0000 24367.8626 -36845.6544 309.6700 -61213.5170 -36676.6789 310.5961 54.8800 80.3736 351813.0005 -8.1456 -8.7018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40575000 LDB: ============= START OF LOAD BALANCING ============== 17492.5 LDB: ============== END OF LOAD BALANCING =============== 17492.5 LDB: =============== DONE WITH MIGRATION ================ 17492.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17492.9 LDB: Largest compute 3310 load 0.045994 is 14.0% of average load 0.328545 LDB: Average compute 0.011228 is 3.4% of average load 0.328545 LDB: TIME 17492.9 LOAD: AVG 0.328545 MAX 0.358794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17492.9 LOAD: AVG 0.328545 MAX 0.358794 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17492.9 LOAD: AVG 0.328545 MAX 0.346349 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17492.9 LDB: =============== DONE WITH MIGRATION ================ 17492.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40575500 305.978 224.577 -92.6272 224.577 -552.093 12.6744 -92.6273 12.6744 103.811 GPRESSURE: 40575500 192.733 153.8 16.4552 163.786 -453.783 -38.4839 -100.668 100.903 112.041 PRESSAVG: 40575500 -17.6546 54.7417 5.37306 54.7417 -41.4845 20.9254 5.37306 20.9254 42.5995 GPRESSAVG: 40575500 -18.0109 55.3832 5.742 52.0896 -40.5867 19.5744 8.24652 22.2677 44.3323 TIMING: 40575500 CPU: 17491.9, 0.00937333/step Wall: 17491.9, 0.00937333/step, 24.5386 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40575500 1857.2149 10508.3721 6846.6235 87.7855 -81003.7328 522.6925 0.0000 0.0000 24295.0432 -36886.0011 308.7446 -61181.0443 -36704.4549 310.4437 -47.4345 -49.6694 351757.0445 -5.5132 -4.7551 PRESSURE: 40576000 478.674 431.471 220.751 431.471 729.332 188.72 220.751 188.72 -91.0578 GPRESSURE: 40576000 482.051 440.115 200.784 209.597 655.841 80.8628 268.273 47.6486 15.5367 PRESSAVG: 40576000 -54.2812 -27.1414 15.9039 -27.1414 49.2253 36.0457 15.9039 36.0457 9.64222 GPRESSAVG: 40576000 -56.2897 -28.7483 15.0416 -23.8202 48.3222 35.1399 16.0498 37.4896 10.4114 TIMING: 40576000 CPU: 17496.6, 0.0092873/step Wall: 17496.6, 0.0092873/step, 24.3121 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40576000 1895.7927 10521.0750 6874.7881 90.5788 -80947.7907 584.9260 0.0000 0.0000 24418.2326 -36562.3976 310.3101 -60980.6302 -36385.1936 311.9740 372.3162 384.4763 350148.7794 1.5288 0.8146 PRESSURE: 40576500 -184.506 85.1169 -99.4282 85.1169 158.362 104.351 -99.4282 104.351 -69.5072 GPRESSURE: 40576500 -33.3765 232.769 0.54478 132.596 23.7648 130.529 -77.3616 132.594 -36.1251 PRESSAVG: 40576500 -50.1768 18.8564 52.4599 18.8564 66.3635 30.1881 52.4599 30.1881 -13.1939 GPRESSAVG: 40576500 -48.3622 19.5283 52.6727 18.0259 65.0417 31.9738 53.907 27.5689 -13.4558 TIMING: 40576500 CPU: 17501.2, 0.00929618/step Wall: 17501.2, 0.00929618/step, 24.334 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40576500 1928.1192 10443.8981 6880.1682 94.5219 -80978.7447 388.4639 0.0000 0.0000 24605.1158 -36638.4576 312.6850 -61243.5734 -36462.1913 311.7949 -31.8836 -15.2456 350764.1982 0.9976 1.0746 LDB: ============= START OF LOAD BALANCING ============== 17507.4 LDB: ============== END OF LOAD BALANCING =============== 17507.4 LDB: =============== DONE WITH MIGRATION ================ 17507.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17507.8 LDB: Largest compute 3083 load 0.042395 is 12.9% of average load 0.329099 LDB: Average compute 0.011235 is 3.4% of average load 0.329099 LDB: TIME 17507.8 LOAD: AVG 0.329099 MAX 0.365794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17507.8 LOAD: AVG 0.329099 MAX 0.365794 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17507.8 LOAD: AVG 0.329099 MAX 0.346435 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17507.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17507.8 PRESSURE: 40577000 234.139 508.505 136.11 508.505 569.713 92.6948 136.11 92.6948 382.556 GPRESSURE: 40577000 266.874 441.649 113.667 465.572 530.735 115.945 95.7395 -106.555 458.723 PRESSAVG: 40577000 -16.4905 32.2607 -1.34624 32.2607 36.2999 39.8786 -1.34624 39.8786 5.41874 GPRESSAVG: 40577000 -16.1102 30.5604 0.414343 30.5625 39.4514 39.3868 -1.25941 38.8129 3.10583 TIMING: 40577000 CPU: 17505.9, 0.0093231/step Wall: 17505.9, 0.0093231/step, 24.4032 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40577000 1915.3490 10485.9096 6898.9397 90.8121 -81166.3657 602.1457 0.0000 0.0000 24394.9154 -36778.2942 310.0138 -61173.2096 -36597.5200 311.2930 395.4695 418.7774 350599.9787 8.4094 8.8157 PRESSURE: 40577500 -145.091 149.5 -39.0938 149.5 -372.269 -284.368 -39.0938 -284.368 -595.117 GPRESSURE: 40577500 -216.323 23.0026 82.0379 182.149 -266.538 -212.476 -136.894 -267.515 -560.035 PRESSAVG: 40577500 -51.652 4.41741 2.69329 4.41741 51.2984 -49.159 2.69329 -49.159 -0.409984 GPRESSAVG: 40577500 -52.0551 4.28864 1.02479 3.80546 52.01 -48.762 1.49644 -46.7113 -0.564025 TIMING: 40577500 CPU: 17510.5, 0.00923254/step Wall: 17510.5, 0.00923254/step, 24.1649 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40577500 1903.5516 10427.2806 6940.1509 109.9273 -81534.3707 719.0569 0.0000 0.0000 24342.4668 -37091.9366 309.3472 -61434.4034 -36915.0126 310.6576 -370.8259 -347.6321 350260.7700 -0.2545 -0.2030 PRESSURE: 40578000 415.783 251.527 -7.29201 251.527 70.8728 167.317 -7.29201 167.317 -168.665 GPRESSURE: 40578000 387.722 355.775 59.9451 257.547 124.872 246.492 -87.1401 -50.5695 -155.865 PRESSAVG: 40578000 -10.9656 -0.682187 8.0344 -0.682186 53.4829 28.8613 8.0344 28.8613 -30.0955 GPRESSAVG: 40578000 -11.5764 0.965057 8.11882 -0.566811 54.6373 28.7765 9.62604 28.2379 -30.052 TIMING: 40578000 CPU: 17515.1, 0.0092187/step Wall: 17515.1, 0.0092187/step, 24.1274 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40578000 1915.0917 10366.8926 6908.9183 87.9696 -81264.2264 629.1219 0.0000 0.0000 24393.7967 -36962.4356 309.9995 -61356.2323 -36782.6103 310.1805 105.9966 118.9095 350900.3790 4.1406 4.3363 PRESSURE: 40578500 -417.167 18.818 -368.356 18.818 5.41691 -345.312 -368.356 -345.312 492.105 GPRESSURE: 40578500 -481.161 160.084 -288.022 -67.6281 79.1784 -223.247 -350.741 -440.986 490.947 PRESSAVG: 40578500 54.4693 82.8626 26.7986 82.8626 5.36451 28.5936 26.7986 28.5936 3.89089 GPRESSAVG: 40578500 52.6337 83.1829 25.6485 81.8664 6.55944 28.4843 26.7639 29.0161 5.32651 TIMING: 40578500 CPU: 17519.7, 0.0092661/step Wall: 17519.7, 0.0092661/step, 24.2502 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40578500 1907.2351 10509.1950 6856.1323 97.7695 -81320.3266 653.7401 0.0000 0.0000 24382.6091 -36913.6455 309.8574 -61296.2546 -36729.7875 310.1079 26.7852 29.6548 348838.5268 21.2416 21.5065 LDB: ============= START OF LOAD BALANCING ============== 17522.2 LDB: ============== END OF LOAD BALANCING =============== 17522.2 LDB: =============== DONE WITH MIGRATION ================ 17522.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17522.6 LDB: Largest compute 1184 load 0.041558 is 12.6% of average load 0.330940 LDB: Average compute 0.011287 is 3.4% of average load 0.330940 LDB: TIME 17522.6 LOAD: AVG 0.33094 MAX 0.356458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17522.6 LOAD: AVG 0.33094 MAX 0.356458 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17522.6 LOAD: AVG 0.33094 MAX 0.348316 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17522.6 LDB: =============== DONE WITH MIGRATION ================ 17522.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40579000 -574.722 -295.239 -135.021 -295.239 -620.221 58.4973 -135.021 58.4973 -678.081 GPRESSURE: 40579000 -536.358 -428.696 -187.096 -271.1 -584.899 64.9181 -41.6488 -89.2982 -669.122 PRESSAVG: 40579000 -37.9285 42.187 -24.3112 42.187 46.8892 4.22117 -24.3112 4.22117 -33.9727 GPRESSAVG: 40579000 -38.3432 40.2975 -25.7926 41.7958 48.0037 4.86583 -21.505 6.84405 -35.1015 TIMING: 40579000 CPU: 17524.4, 0.00929001/step Wall: 17524.4, 0.00929001/step, 24.3114 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40579000 1943.3492 10471.1981 6935.8885 90.2274 -80887.3178 274.9257 0.0000 0.0000 24378.4122 -36793.3167 309.8040 -61171.7289 -36613.3888 311.3210 -624.3413 -596.7932 349591.5908 -8.3373 -8.4803 PRESSURE: 40579500 203.323 217.513 -249.984 217.513 458.056 -236.052 -249.984 -236.052 410.989 GPRESSURE: 40579500 281.578 -98.7643 -278.607 281.082 461.503 -410.926 -271.438 52.5014 380.452 PRESSAVG: 40579500 47.5353 10.6256 -16.8491 10.6256 -31.5826 -37.2973 -16.8491 -37.2973 -16.5715 GPRESSAVG: 40579500 48.9407 9.68238 -16.4877 11.4743 -31.121 -39.6809 -20.0437 -37.63 -16.8423 TIMING: 40579500 CPU: 17529, 0.00925733/step Wall: 17529, 0.00925733/step, 24.2246 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40579500 1892.0793 10313.2059 6916.7661 92.5509 -81263.5099 640.2914 0.0000 0.0000 24527.6379 -36880.9784 311.7004 -61408.6162 -36703.2608 311.1441 357.4560 374.5111 349170.4467 -0.2063 0.3258 WRITING COORDINATES TO DCD FILE AT STEP 40580000 WRITING COORDINATES TO RESTART FILE AT STEP 40580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40580000 115.304 -140.434 -142.472 -140.434 495.537 -366.009 -142.472 -366.009 -10.074 GPRESSURE: 40580000 124.46 -299.097 -117.299 -130.591 380.073 -284.618 -275.62 -266.677 135.911 PRESSAVG: 40580000 -22.0368 36.8368 -34.1384 36.8368 12.247 -90.6681 -34.1384 -90.6681 0.562081 GPRESSAVG: 40580000 -22.09 37.4428 -33.685 35.2311 11.9639 -89.3913 -33.3933 -92.2895 1.24574 TIMING: 40580000 CPU: 17533.7, 0.00933174/step Wall: 17533.7, 0.00933174/step, 24.418 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40580000 1961.7887 10459.5230 6919.4035 106.6488 -81612.7008 721.7275 0.0000 0.0000 24455.8860 -36987.7233 310.7886 -61443.6093 -36805.6225 311.2171 200.2554 213.4815 349218.3428 -3.0759 -2.9601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40580000 LDB: ============= START OF LOAD BALANCING ============== 17537.1 LDB: ============== END OF LOAD BALANCING =============== 17537.1 LDB: =============== DONE WITH MIGRATION ================ 17537.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17537.4 LDB: Largest compute 1576 load 0.042147 is 12.7% of average load 0.330657 LDB: Average compute 0.011313 is 3.4% of average load 0.330657 LDB: TIME 17537.4 LOAD: AVG 0.330657 MAX 0.359058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17537.4 LOAD: AVG 0.330657 MAX 0.359058 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17537.4 LOAD: AVG 0.330657 MAX 0.348571 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17537.4 LDB: =============== DONE WITH MIGRATION ================ 17537.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40580500 -194.887 -18.2767 -362.326 -18.2767 -256.04 182.055 -362.326 182.055 -122.737 GPRESSURE: 40580500 -228.1 -36.2568 -349.471 -141.791 -229.2 96.8632 -349.422 -9.91485 -37.4925 PRESSAVG: 40580500 7.66978 -45.7315 1.76189 -45.7315 44.2405 -68.5443 1.76189 -68.5443 18.1175 GPRESSAVG: 40580500 8.52839 -47.9379 1.17598 -46.1915 44.8692 -68.5047 1.39023 -68.0512 18.9913 TIMING: 40580500 CPU: 17538.3, 0.00931423/step Wall: 17538.3, 0.00931423/step, 24.3709 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40580500 1885.9891 10452.8043 6968.2791 97.8984 -81244.5229 419.5452 0.0000 0.0000 24507.1043 -36912.9027 311.4395 -61420.0070 -36734.7127 311.1339 -191.2213 -164.9310 350109.5776 23.3426 24.1296 PRESSURE: 40581000 67.2774 105.211 437.641 105.211 299.529 45.8112 437.641 45.8112 -151.603 GPRESSURE: 40581000 39.0864 -50.7621 449.733 218.47 283.21 -136.558 159.235 66.4159 -46.7435 PRESSAVG: 40581000 5.8933 -32.2849 4.26485 -32.2849 13.4154 -65.7052 4.26485 -65.7052 7.45702 GPRESSAVG: 40581000 5.28152 -32.4407 4.4599 -32.5842 12.9194 -64.9871 1.83722 -65.7465 7.05445 TIMING: 40581000 CPU: 17543, 0.00926723/step Wall: 17543, 0.00926723/step, 24.2467 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40581000 1900.8953 10427.3334 6868.6558 94.8246 -81446.7710 627.6069 0.0000 0.0000 24412.2673 -37115.1877 310.2343 -61527.4550 -36931.4276 310.8200 71.7342 91.8510 350273.7208 8.9219 8.4184 PRESSURE: 40581500 207.316 285.579 -128.919 285.579 -77.1771 136.748 -128.919 136.748 329.647 GPRESSURE: 40581500 226.647 148.527 -55.9456 343.943 -62.9566 126.259 -263.796 45.7174 284.672 PRESSAVG: 40581500 37.532 35.6549 -26.6758 35.6549 -70.6681 -1.3006 -26.6758 -1.3006 -10.3332 GPRESSAVG: 40581500 38.2976 38.1563 -26.575 35.1293 -71.5021 -0.956618 -25.8814 -3.5991 -11.5637 TIMING: 40581500 CPU: 17547.6, 0.00924333/step Wall: 17547.6, 0.00924333/step, 24.1829 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40581500 1909.4973 10391.7663 6866.9408 84.6334 -81506.1061 718.3094 0.0000 0.0000 24460.6198 -37074.3391 310.8487 -61534.9589 -36889.6580 309.8279 153.2618 149.4542 349934.2118 -14.4898 -14.9227 LDB: ============= START OF LOAD BALANCING ============== 17551.9 LDB: ============== END OF LOAD BALANCING =============== 17551.9 LDB: =============== DONE WITH MIGRATION ================ 17551.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17552.2 LDB: Largest compute 1184 load 0.039978 is 12.1% of average load 0.329879 LDB: Average compute 0.011247 is 3.4% of average load 0.329879 LDB: TIME 17552.3 LOAD: AVG 0.329879 MAX 0.355792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17552.3 LOAD: AVG 0.329879 MAX 0.355792 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17552.3 LOAD: AVG 0.329879 MAX 0.347441 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17552.3 LDB: =============== DONE WITH MIGRATION ================ 17552.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40582000 82.8633 -53.5976 30.0637 -53.5976 422.237 31.8731 30.0637 31.8731 341.539 GPRESSURE: 40582000 122.633 -178.402 13.6688 142.61 494.329 -85.7346 -26.3016 -8.7817 321.901 PRESSAVG: 40582000 57.0245 16.3187 -32.1185 16.3187 -8.32137 -19.6506 -32.1185 -19.6506 -8.99407 GPRESSAVG: 40582000 56.7681 16.2406 -33.9168 17.0883 -6.55496 -18.311 -31.6249 -22.0058 -9.73169 TIMING: 40582000 CPU: 17552.2, 0.0092509/step Wall: 17552.2, 0.0092509/step, 24.2014 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40582000 1832.0804 10335.8992 6891.1716 90.9573 -81633.8044 868.4619 0.0000 0.0000 24146.3165 -37468.9175 306.8545 -61615.2340 -37295.5224 309.5613 282.2133 312.9541 350280.1841 13.2364 13.4938 PRESSURE: 40582500 -236.331 67.5675 184.559 67.5675 -462.42 190.145 184.559 190.145 -172.052 GPRESSURE: 40582500 -289.419 -1.39893 168.541 -37.0662 -288.564 188.319 205.48 367.088 -157.62 PRESSAVG: 40582500 50.6292 -7.13658 32.6581 -7.13658 13.163 -51.7133 32.6581 -51.7133 19.0079 GPRESSAVG: 40582500 51.2941 -9.01072 33.9526 -7.93178 13.1632 -53.84 32.1342 -51.0669 17.8962 TIMING: 40582500 CPU: 17556.8, 0.00924871/step Wall: 17556.8, 0.00924871/step, 24.1944 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40582500 1945.4392 10325.6401 6890.1133 91.1761 -81705.2376 818.6157 0.0000 0.0000 24576.7678 -37057.4854 312.3248 -61634.2532 -36883.6162 308.9817 -290.2677 -245.2011 350287.8554 27.6000 27.4512 PRESSURE: 40583000 -100.403 80.4707 -85.966 80.4707 -645.463 -114.198 -85.966 -114.198 -176.802 GPRESSURE: 40583000 -248.052 -44.0877 -66.9187 76.2102 -519.366 -37.1085 73.3643 -66.4451 -135.742 PRESSAVG: 40583000 59.4606 34.6099 -63.3777 34.6099 -16.0009 22.5339 -63.3777 22.5339 -6.64868 GPRESSAVG: 40583000 58.6593 35.2034 -63.4348 33.494 -16.4574 22.3101 -62.4901 23.6393 -7.14367 TIMING: 40583000 CPU: 17561.5, 0.00928016/step Wall: 17561.5, 0.00928016/step, 24.2754 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40583000 1888.9406 10284.9781 6902.3360 84.0691 -81296.4376 709.0404 0.0000 0.0000 24384.6058 -37042.4676 309.8827 -61427.0734 -36858.0557 309.8231 -307.5556 -301.0532 351168.1784 12.2703 11.6861 LDB: ============= START OF LOAD BALANCING ============== 17566.7 LDB: ============== END OF LOAD BALANCING =============== 17566.7 LDB: =============== DONE WITH MIGRATION ================ 17566.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17567.1 LDB: Largest compute 3083 load 0.041351 is 12.5% of average load 0.330798 LDB: Average compute 0.011259 is 3.4% of average load 0.330798 LDB: TIME 17567.1 LOAD: AVG 0.330798 MAX 0.358963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17567.1 LOAD: AVG 0.330798 MAX 0.358963 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17567.1 LOAD: AVG 0.330798 MAX 0.348338 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17567.1 LDB: =============== DONE WITH MIGRATION ================ 17567.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40583500 93.3485 -251.585 6.35323 -251.585 320.143 -73.845 6.35323 -73.845 -189.478 GPRESSURE: 40583500 96.2895 -351.868 -32.8724 -283.304 349.166 104.897 57.7507 62.9139 -137.684 PRESSAVG: 40583500 21.1189 22.3604 -91.8103 22.3604 -29.3773 22.2137 -91.8103 22.2137 20.0832 GPRESSAVG: 40583500 22.3488 20.9893 -92.1196 22.6421 -30.5415 21.6445 -89.9837 24.214 20.012 TIMING: 40583500 CPU: 17566.1, 0.00924384/step Wall: 17566.1, 0.00924384/step, 24.1791 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40583500 1846.9680 10372.1687 6925.8288 81.9924 -81237.1917 446.2447 0.0000 0.0000 24374.1247 -37189.8644 309.7495 -61563.9891 -37009.0023 309.2117 74.6711 102.5907 350873.4973 3.9416 3.9398 PRESSURE: 40584000 273.245 -54.1783 -34.6271 -54.1783 -553.885 143.781 -34.6271 143.781 420.095 GPRESSURE: 40584000 321.664 -168.774 -143.857 -41.3141 -358.862 124.307 -4.36376 45.7028 247.263 PRESSAVG: 40584000 13.401 75.4105 -15.7221 75.4105 -24.2241 -5.97121 -15.7221 -5.97121 4.76439 GPRESSAVG: 40584000 12.5956 77.6483 -15.0395 75.5325 -23.6822 -5.33922 -16.7473 -6.28676 3.70508 TIMING: 40584000 CPU: 17570.7, 0.00924499/step Wall: 17570.7, 0.00924499/step, 24.1808 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40584000 1911.2024 10475.4202 6840.7676 87.4399 -80993.5862 484.5648 0.0000 0.0000 24464.1985 -36729.9929 310.8942 -61194.1914 -36553.1684 309.5362 46.4848 70.0217 349404.9102 -2.0196 -2.4605 PRESSURE: 40584500 171.004 74.5397 -210.04 74.5397 279.505 41.9913 -210.04 41.9913 -94.9763 GPRESSURE: 40584500 158.304 14.5706 -158.931 -4.17084 384.112 -23.5529 -248.075 52.5029 -114.929 PRESSAVG: 40584500 43.9895 10.6274 -19.4331 10.6274 25.1836 1.19103 -19.4331 1.19103 -21.6236 GPRESSAVG: 40584500 45.5306 9.59118 -18.3449 11.8073 25.2135 1.99349 -20.2614 1.99062 -21.7484 TIMING: 40584500 CPU: 17575.3, 0.0092679/step Wall: 17575.3, 0.0092679/step, 24.2394 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40584500 1966.2732 10605.0121 6915.5715 92.1564 -81350.9432 661.8029 0.0000 0.0000 24472.0607 -36638.0663 310.9941 -61110.1271 -36469.9667 311.7309 118.5109 142.4958 349180.4580 15.8498 16.3319 LDB: ============= START OF LOAD BALANCING ============== 17581.5 LDB: ============== END OF LOAD BALANCING =============== 17581.5 LDB: =============== DONE WITH MIGRATION ================ 17581.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17581.9 LDB: Largest compute 3084 load 0.042227 is 12.8% of average load 0.329042 LDB: Average compute 0.011257 is 3.4% of average load 0.329042 LDB: TIME 17581.9 LOAD: AVG 0.329042 MAX 0.351479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17581.9 LOAD: AVG 0.329042 MAX 0.351479 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17581.9 LOAD: AVG 0.329042 MAX 0.346897 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17581.9 LDB: =============== DONE WITH MIGRATION ================ 17581.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40585000 WRITING COORDINATES TO RESTART FILE AT STEP 40585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40585000 360.395 394.988 -96.6574 394.988 838.245 -543.878 -96.6574 -543.878 809.74 GPRESSURE: 40585000 443.037 449.527 -263.435 384.302 806.004 -406.137 -89.9015 -573.884 818.456 PRESSAVG: 40585000 -30.2327 4.75504 -66.5507 4.75504 4.12873 -28.8747 -66.5507 -28.8747 -22.9008 GPRESSAVG: 40585000 -31.4793 3.84437 -64.8691 3.98049 4.45357 -29.7322 -66.9505 -29.2007 -21.7983 TIMING: 40585000 CPU: 17580, 0.00934077/step Wall: 17580, 0.00934077/step, 24.4287 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40585000 1906.0191 10557.7469 6950.6294 103.6870 -81633.4870 903.9224 0.0000 0.0000 24443.2789 -36768.2031 310.6284 -61211.4820 -36585.3003 311.4082 669.4604 689.1658 348144.8019 -16.3349 -16.2747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40585000 PRESSURE: 40585500 180.28 222.106 34.5384 222.106 116.547 -14.7036 34.5384 -14.7036 -390.88 GPRESSURE: 40585500 29.4507 179.589 88.5306 355.991 338.401 61.0667 -0.319915 -13.1389 -416.645 PRESSAVG: 40585500 0.810745 77.149 -15.8865 77.149 13.3557 -78.5015 -15.8865 -78.5015 0.306073 GPRESSAVG: 40585500 -2.29101 75.0834 -17.2447 77.6603 15.7509 -78.894 -16.608 -76.7343 0.457491 TIMING: 40585500 CPU: 17584.6, 0.00925964/step Wall: 17584.6, 0.00925964/step, 24.2152 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40585500 1915.3076 10390.6698 6958.0468 91.4948 -81517.7593 594.1591 0.0000 0.0000 24313.9999 -37254.0814 308.9855 -61568.0813 -37067.4567 309.3774 -31.3507 -16.2642 349904.0292 4.8242 4.6391 PRESSURE: 40586000 -263.344 -215.5 -118.665 -215.5 -429.252 307.34 -118.665 307.34 -118.981 GPRESSURE: 40586000 -254.364 -162.105 -190.693 59.6246 -378.283 133.854 15.836 249.044 -147.672 PRESSAVG: 40586000 -64.7229 30.2513 -4.7107 30.2513 39.6673 -11.2045 -4.7107 -11.2045 3.73437 GPRESSAVG: 40586000 -63.6858 31.5148 -6.86303 28.4622 36.9826 -10.6633 -5.23793 -10.946 4.24311 TIMING: 40586000 CPU: 17589.3, 0.00932258/step Wall: 17589.3, 0.00932258/step, 24.3785 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40586000 1936.9087 10590.7413 6934.7576 104.3962 -81134.2798 410.4918 0.0000 0.0000 24405.6589 -36751.3253 310.1503 -61156.9842 -36572.5953 310.5584 -270.5257 -260.1062 350376.0732 -7.1071 -7.4867 PRESSURE: 40586500 -503.368 -209.173 -288.257 -209.173 206.897 217.599 -288.257 217.599 486.476 GPRESSURE: 40586500 -277.772 -196.648 -340.855 -182.723 104.81 369.138 -165.116 550.172 449.643 PRESSAVG: 40586500 -43.2422 81.2127 -26.998 81.2127 2.43431 31.5101 -26.998 31.5101 -10.4405 GPRESSAVG: 40586500 -40.8189 83.3651 -25.3455 81.3447 1.39169 31.0455 -27.9227 30.2912 -10.6974 TIMING: 40586500 CPU: 17593.9, 0.00925227/step Wall: 17593.9, 0.00925227/step, 24.1934 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40586500 1828.4558 10484.7821 6902.5925 79.6034 -81268.8892 478.7891 0.0000 0.0000 24629.6913 -36864.9749 312.9973 -61494.6663 -36676.6851 310.2590 63.3348 92.2267 350750.4073 -17.0828 -16.7082 LDB: ============= START OF LOAD BALANCING ============== 17596.4 LDB: ============== END OF LOAD BALANCING =============== 17596.4 LDB: =============== DONE WITH MIGRATION ================ 17596.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17596.8 LDB: Largest compute 1404 load 0.041465 is 12.6% of average load 0.329928 LDB: Average compute 0.011241 is 3.4% of average load 0.329928 LDB: TIME 17596.8 LOAD: AVG 0.329928 MAX 0.359026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17596.8 LOAD: AVG 0.329928 MAX 0.359026 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17596.8 LOAD: AVG 0.329928 MAX 0.347681 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17596.8 LDB: =============== DONE WITH MIGRATION ================ 17596.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40587000 -545.587 -89.0049 273.438 -89.0049 -281.417 -156.203 273.438 -156.203 -389.373 GPRESSURE: 40587000 -509.965 -157.017 160.643 -91.632 -247.866 -119.321 187.502 -118.565 -384.29 PRESSAVG: 40587000 -50.34 33.3839 -13.953 33.3839 7.49672 29.4769 -13.953 29.4769 -33.4674 GPRESSAVG: 40587000 -51.1812 33.5057 -14.9576 34.0274 6.63659 28.795 -16.0227 29.7177 -32.7636 TIMING: 40587000 CPU: 17598.6, 0.00928533/step Wall: 17598.6, 0.00928533/step, 24.2786 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40587000 1905.2608 10295.6900 6915.3927 88.0042 -81168.0454 418.2332 0.0000 0.0000 24305.6559 -37239.8087 308.8794 -61545.4646 -37065.9711 309.3271 -405.4592 -380.7067 350366.8642 -25.4369 -25.7694 PRESSURE: 40587500 -82.343 -237.746 18.9105 -237.746 -394.255 -55.4928 18.9105 -55.4928 714.067 GPRESSURE: 40587500 -74.4439 -205.854 -82.5537 -248.571 -238.437 60.706 -59.5426 -130.403 602.575 PRESSAVG: 40587500 6.86173 44.8471 26.077 44.8471 -0.461308 -30.5957 26.077 -30.5957 35.1069 GPRESSAVG: 40587500 6.33847 43.9986 27.282 45.1484 1.33107 -28.3857 26.1629 -32.121 34.6805 TIMING: 40587500 CPU: 17603.2, 0.00921783/step Wall: 17603.2, 0.00921783/step, 24.1008 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40587500 1864.9878 10386.6589 6854.5159 89.2385 -81418.8884 643.6438 0.0000 0.0000 24457.8465 -37121.9969 310.8135 -61579.8434 -36942.2644 308.8414 79.1563 96.5647 350422.4297 13.8358 14.1167 PRESSURE: 40588000 16.977 147.245 -190.83 147.245 -329.365 17.9567 -190.83 17.9567 -260.919 GPRESSURE: 40588000 -42.7646 42.3763 -244.577 157.771 -230.971 63.1305 -213.695 -103.423 -236.588 PRESSAVG: 40588000 -74.8615 25.8461 -19.2537 25.8461 65.5106 -76.2648 -19.2537 -76.2648 22.2322 GPRESSAVG: 40588000 -74.3054 25.77 -18.7112 25.669 66.7394 -76.8913 -19.7493 -77.7886 20.937 TIMING: 40588000 CPU: 17607.8, 0.00927143/step Wall: 17607.8, 0.00927143/step, 24.2396 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40588000 1890.5896 10451.4819 6905.6433 91.0381 -81484.6512 632.6467 0.0000 0.0000 24377.8977 -37135.3540 309.7975 -61513.2517 -36968.3641 309.4550 -191.1025 -170.1078 349472.5985 4.2937 4.4570 LDB: ============= START OF LOAD BALANCING ============== 17611.2 LDB: ============== END OF LOAD BALANCING =============== 17611.2 LDB: =============== DONE WITH MIGRATION ================ 17611.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17611.6 LDB: Largest compute 282 load 0.040713 is 12.4% of average load 0.329515 LDB: Average compute 0.011285 is 3.4% of average load 0.329515 LDB: TIME 17611.6 LOAD: AVG 0.329515 MAX 0.363666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17611.6 LOAD: AVG 0.329515 MAX 0.363666 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17611.6 LOAD: AVG 0.329515 MAX 0.347384 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17611.6 LDB: =============== DONE WITH MIGRATION ================ 17611.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40588500 188.933 269.535 332.372 269.535 -31.0308 -201.732 332.372 -201.732 307.269 GPRESSURE: 40588500 226.774 272.841 332.086 154.573 58.6063 -274.105 497.298 -239.167 261.985 PRESSAVG: 40588500 -13.1899 39.6371 -31.9302 39.6371 19.8684 65.2939 -31.9302 65.2939 22.4829 GPRESSAVG: 40588500 -12.9863 39.1654 -31.4953 38.2437 20.9097 63.5388 -31.8005 67.2568 22.8228 TIMING: 40588500 CPU: 17612.5, 0.00931249/step Wall: 17612.5, 0.00931249/step, 24.3457 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40588500 1892.5846 10458.4115 6859.2508 91.5385 -81610.6243 619.3370 0.0000 0.0000 24389.3834 -37300.1186 309.9435 -61689.5020 -37126.7287 308.9893 155.0569 182.4552 349982.3731 9.7205 10.2487 PRESSURE: 40589000 389.303 -114.725 -156.928 -114.725 -189.199 -104.727 -156.928 -104.727 -381.422 GPRESSURE: 40589000 377.305 -42.3843 -170.946 -36.1968 -41.4593 92.1052 -88.4616 -162.341 -462.064 PRESSAVG: 40589000 -36.2162 19.2561 -27.7137 19.2561 9.57296 11.2823 -27.7137 11.2823 -9.74789 GPRESSAVG: 40589000 -37.5732 19.934 -27.2375 22.8071 8.54068 11.7835 -27.743 12.0326 -9.30349 TIMING: 40589000 CPU: 17617.1, 0.00924248/step Wall: 17617.1, 0.00924248/step, 24.1614 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40589000 1908.7577 10510.1203 6887.2203 88.1761 -81664.6929 677.2464 0.0000 0.0000 24321.5132 -37271.6588 309.0810 -61593.1720 -37095.1473 309.5511 -60.4391 -42.0726 350866.3251 -12.1304 -12.7787 PRESSURE: 40589500 -31.0058 403.597 65.4972 403.597 -859.665 150.926 65.4972 150.926 77.5191 GPRESSURE: 40589500 -134.369 368.553 91.4362 198.523 -757.035 132.452 169.082 146.819 115.309 PRESSAVG: 40589500 4.95997 36.4008 24.9288 36.4008 -8.04646 -29.1897 24.9288 -29.1897 14.5669 GPRESSAVG: 40589500 5.04655 37.1373 24.3158 36.9318 -7.72046 -28.1447 26.544 -30.1006 14.7307 TIMING: 40589500 CPU: 17621.7, 0.00926758/step Wall: 17621.7, 0.00926758/step, 24.2257 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40589500 1912.6306 10467.6696 6908.6793 83.2733 -81428.1865 687.0879 0.0000 0.0000 24390.5263 -36978.3194 309.9580 -61368.8457 -36805.9312 309.2693 -271.0505 -258.6983 352053.7865 3.8268 4.0189 LDB: ============= START OF LOAD BALANCING ============== 17626.1 LDB: ============== END OF LOAD BALANCING =============== 17626.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17626.1 LDB: ============= START OF LOAD BALANCING ============== 17626.4 LDB: Largest compute 3084 load 0.042304 is 12.8% of average load 0.329731 LDB: Average compute 0.011256 is 3.4% of average load 0.329731 LDB: TIME 17626.4 LOAD: AVG 0.329731 MAX 0.355228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17626.4 LOAD: AVG 0.329731 MAX 0.355228 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17626.4 LOAD: AVG 0.329731 MAX 0.347518 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17626.4 LDB: =============== DONE WITH MIGRATION ================ 17626.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40590000 WRITING COORDINATES TO RESTART FILE AT STEP 40590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40590000 771.425 324.917 -175.047 324.917 82.2603 -65.9748 -175.047 -65.9748 439.825 GPRESSURE: 40590000 619.3 411.862 -220.267 310.641 108.104 -14.195 -234.797 -24.8523 608.774 PRESSAVG: 40590000 44.2142 60.6246 1.5695 60.6246 -32.5835 -22.6607 1.5695 -22.6607 0.366999 GPRESSAVG: 40590000 44.4223 59.0887 2.40603 59.9836 -32.9927 -22.3385 2.62641 -22.5616 0.0342853 TIMING: 40590000 CPU: 17626.4, 0.00932294/step Wall: 17626.4, 0.00932293/step, 24.3691 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40590000 1902.7864 10321.9277 6928.0643 96.6255 -81653.4169 804.8852 0.0000 0.0000 24531.4034 -37067.7244 311.7483 -61599.1278 -36879.8246 309.6637 431.1703 445.3925 348915.3669 3.9992 3.8213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40590000 PRESSURE: 40590500 332.575 167.87 -15.2396 167.87 111.767 -16.8646 -15.2396 -16.8646 344.211 GPRESSURE: 40590500 329.907 201.289 221.611 331.603 173.71 -214.376 -201.009 6.45525 366.572 PRESSAVG: 40590500 19.2389 93.4907 -24.3489 93.4907 2.36255 -10.0583 -24.3489 -10.0583 -13.9036 GPRESSAVG: 40590500 18.9287 94.3711 -25.3912 90.7409 4.33725 -11.4929 -25.1158 -11.2702 -14.3536 TIMING: 40590500 CPU: 17631, 0.00928701/step Wall: 17631, 0.00928701/step, 24.2739 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40590500 1915.3823 10484.9938 6844.1699 87.1044 -81259.0071 588.1908 0.0000 0.0000 24466.1521 -36873.0138 310.9190 -61339.1659 -36701.3338 310.6144 262.8511 290.0632 349765.4583 2.5660 2.9708 PRESSURE: 40591000 42.9218 82.6688 217.579 82.6688 -337.707 67.099 217.579 67.099 289.844 GPRESSURE: 40591000 1.03789 116.187 199.713 -102.917 -203.055 186.983 73.4288 30.4915 284.748 PRESSAVG: 40591000 27.5321 71.5412 -44.794 71.5412 2.06785 -16.3592 -44.794 -16.3592 13.499 GPRESSAVG: 40591000 27.3138 70.773 -44.5916 70.7648 1.26106 -15.2382 -45.7943 -16.7309 14.2416 TIMING: 40591000 CPU: 17635.7, 0.00932528/step Wall: 17635.7, 0.00932528/step, 24.3727 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40591000 1930.9454 10368.8956 6904.1544 101.5367 -81379.4477 568.7248 0.0000 0.0000 24514.5782 -36990.6126 311.5344 -61505.1908 -36809.6050 310.4633 -1.6471 27.5770 349523.4456 14.3663 14.2722 LDB: ============= START OF LOAD BALANCING ============== 17641 LDB: ============== END OF LOAD BALANCING =============== 17641 LDB: =============== DONE WITH MIGRATION ================ 17641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17641.3 LDB: Largest compute 3084 load 0.042177 is 12.8% of average load 0.329214 LDB: Average compute 0.011234 is 3.4% of average load 0.329214 LDB: TIME 17641.3 LOAD: AVG 0.329214 MAX 0.367029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17641.3 LOAD: AVG 0.329214 MAX 0.367029 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17641.3 LOAD: AVG 0.329214 MAX 0.346671 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17641.4 LDB: =============== DONE WITH MIGRATION ================ 17641.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40591500 -235.415 73.1687 -114.028 73.1687 159.166 332.458 -114.028 332.458 221.557 GPRESSURE: 40591500 -125.183 146.239 -58.3019 -35.0544 142.864 367.597 -218.941 196.983 132.859 PRESSAVG: 40591500 15.7125 57.3576 -56.9032 57.3576 34.9591 -18.6613 -56.9032 -18.6613 15.5704 GPRESSAVG: 40591500 18.0258 56.0307 -56.8375 58.0971 34.6954 -18.529 -57.2381 -18.5877 16.1494 TIMING: 40591500 CPU: 17640.4, 0.00933142/step Wall: 17640.4, 0.00933142/step, 24.3874 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40591500 1871.9175 10431.2455 6899.6814 97.5794 -81495.6502 713.5508 0.0000 0.0000 24445.9403 -37035.7354 310.6622 -61481.6757 -36845.6791 310.1891 48.4357 50.1799 350674.4287 22.0807 22.9569 PRESSURE: 40592000 305.958 -356.845 -380.745 -356.845 -532.151 250.966 -380.745 250.966 102.881 GPRESSURE: 40592000 295.11 -497.092 -480.706 -472.426 -304.431 217.011 -378.409 50.6079 -11.8789 PRESSAVG: 40592000 32.7138 29.8609 -83.7299 29.8609 -14.8144 -18.5001 -83.7299 -18.5001 10.2637 GPRESSAVG: 40592000 31.1888 28.3387 -84.8885 30.8793 -13.0301 -18.433 -81.7951 -16.682 10.6414 TIMING: 40592000 CPU: 17645, 0.00921418/step Wall: 17645, 0.00921418/step, 24.0797 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40592000 1892.2590 10384.1919 6915.7287 86.1338 -81331.0108 679.8260 0.0000 0.0000 24633.9461 -36738.9253 313.0514 -61372.8714 -36556.5363 310.9846 -41.1036 -7.0665 349516.9457 9.3877 9.6000 PRESSURE: 40592500 -253.379 206.463 -111.606 206.463 433.279 36.5117 -111.606 36.5117 241.378 GPRESSURE: 40592500 -75.2178 231.543 -178.978 204.083 425.513 106.12 -75.8905 -179.675 160.288 PRESSAVG: 40592500 3.14444 61.3592 -76.7525 61.3592 39.0336 -59.7105 -76.7525 -59.7105 6.26305 GPRESSAVG: 40592500 3.23794 63.6854 -75.4856 60.5806 39.1307 -60.049 -76.8557 -58.3042 6.09752 TIMING: 40592500 CPU: 17649.6, 0.00926622/step Wall: 17649.6, 0.00926622/step, 24.2144 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40592500 1879.4081 10329.9298 6862.0043 92.3136 -81369.2544 651.5038 0.0000 0.0000 24657.0644 -36897.0304 313.3452 -61554.0948 -36722.4576 311.2272 140.4261 170.1945 349460.7734 16.1470 16.1554 LDB: ============= START OF LOAD BALANCING ============== 17655.8 LDB: ============== END OF LOAD BALANCING =============== 17655.8 LDB: =============== DONE WITH MIGRATION ================ 17655.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17656.1 LDB: Largest compute 3083 load 0.043094 is 13.1% of average load 0.328808 LDB: Average compute 0.011235 is 3.4% of average load 0.328808 LDB: TIME 17656.1 LOAD: AVG 0.328808 MAX 0.362659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17656.1 LOAD: AVG 0.328808 MAX 0.362659 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17656.1 LOAD: AVG 0.328808 MAX 0.346564 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17656.2 LDB: =============== DONE WITH MIGRATION ================ 17656.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40593000 338.662 228.671 -168.632 228.671 -84.0743 -218.775 -168.632 -218.775 283.982 GPRESSURE: 40593000 407.259 37.0585 -53.0196 57.9706 3.2124 -218.966 -378.05 -148.357 234.02 PRESSAVG: 40593000 -38.5479 -23.0126 5.27812 -23.0126 29.7657 -31.3307 5.27812 -31.3307 -11.0079 GPRESSAVG: 40593000 -40.3782 -24.2083 3.70333 -24.1253 29.8164 -30.716 3.7345 -32.1078 -13.4362 TIMING: 40593000 CPU: 17654.2, 0.00927778/step Wall: 17654.2, 0.00927778/step, 24.2434 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40593000 1901.2232 10383.5251 6943.1685 90.3966 -81471.7682 677.2606 0.0000 0.0000 24259.8511 -37216.3432 308.2973 -61476.1943 -37047.3079 310.2812 179.5231 214.8307 349741.6089 -6.5967 -7.9993 PRESSURE: 40593500 -284.604 -197.522 -167.044 -197.522 156.038 -172.424 -167.044 -172.424 -69.4465 GPRESSURE: 40593500 -243.883 -248.415 -232.504 39.9181 81.9286 -160.929 56.2286 -47.1962 64.8678 PRESSAVG: 40593500 -7.4677 -27.6254 2.02005 -27.6254 -0.334138 -88.8306 2.02005 -88.8306 -2.46916 GPRESSAVG: 40593500 -7.44795 -26.9 3.78826 -27.5404 -3.15796 -91.9088 3.46642 -89.7254 -0.984195 TIMING: 40593500 CPU: 17658.9, 0.00936345/step Wall: 17658.9, 0.00936345/step, 24.4659 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40593500 1952.0077 10486.2587 6868.7301 101.4985 -81521.7822 740.3618 0.0000 0.0000 24437.1371 -36935.7883 310.5503 -61372.9254 -36759.5229 310.7632 -66.0039 -32.3623 350626.1556 -3.4237 -3.8634 PRESSURE: 40594000 -116.037 79.1065 -74.6782 79.1065 -360.425 207.961 -74.6782 207.961 563.004 GPRESSURE: 40594000 -77.785 13.0824 -98.6302 199.854 -256.116 188.736 -110.892 176.118 486.129 PRESSAVG: 40594000 -45.0358 -0.0182835 16.8384 -0.0182835 38.2921 -45.1541 16.8384 -45.1541 -19.8426 GPRESSAVG: 40594000 -46.6731 0.318032 17.7352 1.93329 40.0261 -44.9868 17.2369 -44.9523 -20.1348 TIMING: 40594000 CPU: 17663.6, 0.00933086/step Wall: 17663.6, 0.00933086/step, 24.3795 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40594000 1844.3828 10289.0683 6891.5453 94.7947 -81183.0463 427.5817 0.0000 0.0000 24624.1015 -37011.5720 312.9263 -61635.6735 -36827.6759 310.6927 28.8473 50.7427 350601.2931 -8.8621 -8.9273 PRESSURE: 40594500 576.758 -143.63 58.0345 -143.63 62.657 93.7656 58.0345 93.7656 -43.828 GPRESSURE: 40594500 505.863 34.0557 39.0526 -155.095 180.663 -56.9416 -64.471 7.8854 -9.43809 PRESSAVG: 40594500 -8.41258 -2.00837 -4.97704 -2.00837 23.6232 -7.78063 -4.97704 -7.78063 40.1121 GPRESSAVG: 40594500 -8.52106 -0.248635 -2.45907 -4.02267 25.6959 -8.38205 -6.17409 -6.69595 41.1869 TIMING: 40594500 CPU: 17668.2, 0.00929476/step Wall: 17668.2, 0.00929476/step, 24.2838 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40594500 1880.8779 10477.8205 6908.4828 86.2652 -81436.5046 834.0188 0.0000 0.0000 24598.7952 -36650.2443 312.6047 -61249.0395 -36473.9740 311.3707 198.5291 225.6962 350300.1016 18.4409 19.4539 LDB: ============= START OF LOAD BALANCING ============== 17670.7 LDB: ============== END OF LOAD BALANCING =============== 17670.7 LDB: =============== DONE WITH MIGRATION ================ 17670.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17671.1 LDB: Largest compute 3083 load 0.044039 is 13.4% of average load 0.329316 LDB: Average compute 0.011246 is 3.4% of average load 0.329316 LDB: TIME 17671.1 LOAD: AVG 0.329316 MAX 0.360501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17671.1 LOAD: AVG 0.329316 MAX 0.360501 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17671.1 LOAD: AVG 0.329316 MAX 0.346741 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17671.1 LDB: =============== DONE WITH MIGRATION ================ 17671.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40595000 WRITING COORDINATES TO RESTART FILE AT STEP 40595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40595000 -184.096 -196.98 171.54 -196.98 159.419 162.184 171.54 162.184 -134.142 GPRESSURE: 40595000 -241.824 -455.124 86.367 -46.8146 234.997 84.8961 -19.6435 80.034 -118.978 PRESSAVG: 40595000 -14.3678 -56.0809 20.9779 -56.0809 13.3482 -31.0448 20.9779 -31.0448 -3.50263 GPRESSAVG: 40595000 -15.4275 -57.6381 21.3209 -56.2816 11.026 -31.8816 21.3044 -29.1848 -3.00385 TIMING: 40595000 CPU: 17672.9, 0.0093044/step Wall: 17672.9, 0.0093044/step, 24.3077 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40595000 1888.3488 10524.3578 6894.3589 88.3667 -81391.6598 757.4091 0.0000 0.0000 24382.5672 -36856.2514 309.8568 -61238.8185 -36678.4349 311.0871 -52.9398 -41.9351 351405.3296 -1.5074 -2.4684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40595000 PRESSURE: 40595500 -123.615 245.211 -77.0723 245.211 -760.363 -247.39 -77.0723 -247.39 -127.335 GPRESSURE: 40595500 -52.3038 299.136 -40.6263 186.192 -673.66 -204.302 -182.904 -326.304 -204.623 PRESSAVG: 40595500 40.4499 24.9863 39.5662 24.9863 -4.95931 9.79587 39.5662 9.79587 11.545 GPRESSAVG: 40595500 39.6314 24.9811 36.8031 23.1021 -4.75599 10.4011 41.6755 10.6054 10.7216 TIMING: 40595500 CPU: 17677.5, 0.00927303/step Wall: 17677.5, 0.00927303/step, 24.2245 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40595500 1840.3790 10537.1683 6837.4277 84.1097 -81331.6984 600.1346 0.0000 0.0000 24470.7850 -36961.6942 310.9779 -61432.4792 -36778.3214 310.5784 -337.1041 -310.1956 350708.8972 15.6785 15.1990 PRESSURE: 40596000 16.878 70.1148 -262.811 70.1148 712.67 -218.713 -262.811 -218.713 203.936 GPRESSURE: 40596000 15.978 82.888 -299.8 71.8171 841.715 -278.909 -339.657 -170.106 139.936 PRESSAVG: 40596000 9.27048 5.8429 -3.13149 5.8429 14.4911 -2.87051 -3.13149 -2.87051 10.0586 GPRESSAVG: 40596000 10.6222 6.59919 -1.44476 7.38705 14.1581 -1.39416 -5.98206 -3.04687 10.2664 TIMING: 40596000 CPU: 17682.2, 0.00929926/step Wall: 17682.2, 0.00929925/step, 24.2917 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40596000 1982.4639 10599.8841 6872.4166 84.6216 -81437.6066 705.3046 0.0000 0.0000 24419.9995 -36772.9164 310.3325 -61192.9160 -36601.7410 310.4604 311.1614 332.5432 349329.4205 11.2734 11.6822 LDB: ============= START OF LOAD BALANCING ============== 17685.6 LDB: ============== END OF LOAD BALANCING =============== 17685.6 LDB: =============== DONE WITH MIGRATION ================ 17685.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17685.9 LDB: Largest compute 3083 load 0.040588 is 12.3% of average load 0.330932 LDB: Average compute 0.011268 is 3.4% of average load 0.330932 LDB: TIME 17685.9 LOAD: AVG 0.330932 MAX 0.351662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17686 LOAD: AVG 0.330932 MAX 0.351662 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17686 LOAD: AVG 0.330932 MAX 0.348933 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17686 LDB: =============== DONE WITH MIGRATION ================ 17686 Info: useSync: 1 useProxySync: 0 PRESSURE: 40596500 -560.373 -176.693 239.107 -176.693 482.966 -23.7616 239.107 -23.7616 152.381 GPRESSURE: 40596500 -569.205 -245.063 225.706 -132.712 484.689 -108.672 134.175 -47.8275 228.599 PRESSAVG: 40596500 -4.13898 47.3237 -16.1352 47.3237 33.1343 -64.4503 -16.1352 -64.4503 4.42355 GPRESSAVG: 40596500 -4.77132 45.1821 -16.2582 46.2809 31.3574 -65.2992 -14.5276 -64.2229 3.43948 TIMING: 40596500 CPU: 17686.9, 0.00934279/step Wall: 17686.9, 0.00934279/step, 24.4041 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40596500 1933.8034 10420.1431 6826.2221 94.2461 -81139.2380 452.1677 0.0000 0.0000 24550.9403 -36861.7153 311.9965 -61412.6556 -36683.1541 311.3756 24.9912 48.0276 350038.3649 11.1396 10.0085 PRESSURE: 40597000 237.711 -297.412 421.191 -297.412 186.43 -186.252 421.191 -186.252 -88.3169 GPRESSURE: 40597000 189.805 -160.976 406.422 -270.41 316.776 -107.326 274.357 -137.167 -56.7292 PRESSAVG: 40597000 -2.4248 14.4765 -26.381 14.4765 25.1491 -41.4128 -26.381 -41.4128 7.69213 GPRESSAVG: 40597000 -3.32282 14.1388 -25.1689 17.4657 25.2592 -41.0425 -23.9872 -42.3753 7.65114 TIMING: 40597000 CPU: 17691.5, 0.00931028/step Wall: 17691.5, 0.00931028/step, 24.3179 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40597000 1889.2469 10311.4107 6886.9402 87.8536 -81282.3544 700.5448 0.0000 0.0000 24357.1242 -37049.2341 309.5335 -61406.3583 -36864.9979 310.6790 111.9414 149.9504 349531.0981 10.1388 9.8625 PRESSURE: 40597500 80.9935 290.213 -90.6644 290.213 -83.8874 25.6409 -90.6644 25.6409 296.063 GPRESSURE: 40597500 229.992 279.305 -32.8102 231.836 -118.638 94.4558 -15.2341 163.511 163.948 PRESSAVG: 40597500 -31.2104 58.6351 16.2956 58.6351 62.9862 -85.2757 16.2956 -85.2757 -2.40004 GPRESSAVG: 40597500 -32.1567 59.4445 14.1478 59.8229 62.772 -83.175 18.1247 -84.3787 -1.82415 TIMING: 40597500 CPU: 17696.1, 0.00926448/step Wall: 17696.1, 0.00926448/step, 24.197 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40597500 1874.6968 10577.0693 6862.4012 92.4155 -81411.3174 772.9293 0.0000 0.0000 24421.1335 -36810.6719 310.3469 -61231.8054 -36637.6883 310.3990 97.7229 91.7673 350649.4112 9.7919 9.5970 LDB: ============= START OF LOAD BALANCING ============== 17700.5 LDB: ============== END OF LOAD BALANCING =============== 17700.5 LDB: =============== DONE WITH MIGRATION ================ 17700.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17700.8 LDB: Largest compute 3084 load 0.043644 is 13.3% of average load 0.329338 LDB: Average compute 0.011244 is 3.4% of average load 0.329338 LDB: TIME 17700.8 LOAD: AVG 0.329338 MAX 0.357577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17700.8 LOAD: AVG 0.329338 MAX 0.357577 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17700.8 LOAD: AVG 0.329338 MAX 0.346577 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17700.8 LDB: =============== DONE WITH MIGRATION ================ 17700.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40598000 -701.051 254.589 -134.865 254.589 731.607 -88.0559 -134.865 -88.0559 207.67 GPRESSURE: 40598000 -701.043 239.076 -77.3131 34.8396 726.127 -89.2123 -115.458 -28.2355 280.799 PRESSAVG: 40598000 -33.759 83.8221 -44.0808 83.8221 46.1282 38.8603 -44.0808 38.8603 6.16883 GPRESSAVG: 40598000 -30.2411 82.0321 -43.7153 79.8412 46.0095 38.7526 -44.2172 38.5677 6.1711 TIMING: 40598000 CPU: 17700.8, 0.00928304/step Wall: 17700.8, 0.00928304/step, 24.2442 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40598000 1872.6700 10503.7310 6939.1132 88.2248 -81475.6145 612.8140 0.0000 0.0000 24466.7053 -36992.3561 310.9261 -61459.0614 -36803.4626 311.0326 79.4086 101.9610 349425.9930 6.1793 7.3131 PRESSURE: 40598500 -96.4803 74.2923 -6.20557 74.2923 -65.7302 -175.951 -6.20557 -175.951 259.494 GPRESSURE: 40598500 -83.6016 8.37326 -19.9669 -63.093 -19.7815 -172.051 40.2069 -146.506 307.019 PRESSAVG: 40598500 -12.8495 35.9683 16.2245 35.9683 2.17221 -71.6585 16.2245 -71.6585 8.07747 GPRESSAVG: 40598500 -13.2538 37.9761 16.2379 37.0919 0.982991 -71.0006 14.6146 -70.9604 8.09374 TIMING: 40598500 CPU: 17705.4, 0.00922084/step Wall: 17705.4, 0.00922084/step, 24.0805 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40598500 1861.8126 10372.2002 6800.5822 90.2757 -81277.8783 664.8495 0.0000 0.0000 24616.1923 -36871.9659 312.8258 -61488.1582 -36698.2990 309.4995 32.4280 67.8785 350523.3179 -0.8666 -1.3924 PRESSURE: 40599000 184.739 340.209 -20.5981 340.209 -139.069 -85.1997 -20.5981 -85.1997 122.354 GPRESSURE: 40599000 293.714 330.088 46.5423 352.894 -110.943 -55.0583 -137.561 -173.7 104.428 PRESSAVG: 40599000 -0.952906 -5.95384 10.6444 -5.95384 -36.2313 -28.7613 10.6444 -28.7613 17.3847 GPRESSAVG: 40599000 -1.74928 -8.0958 10.1431 -8.58897 -35.7395 -28.9193 9.95707 -29.8234 17.9524 TIMING: 40599000 CPU: 17710, 0.0092263/step Wall: 17710, 0.00922631/step, 24.0935 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40599000 1881.0931 10414.5541 6892.4876 84.4108 -81372.1569 624.1873 0.0000 0.0000 24456.4420 -37018.9820 310.7956 -61475.4240 -36835.8313 310.4006 56.0081 95.7333 349949.0805 -6.5998 -6.5121 LDB: ============= START OF LOAD BALANCING ============== 17715.3 LDB: ============== END OF LOAD BALANCING =============== 17715.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17715.3 LDB: ============= START OF LOAD BALANCING ============== 17715.6 LDB: Largest compute 3083 load 0.041816 is 12.7% of average load 0.329576 LDB: Average compute 0.011248 is 3.4% of average load 0.329576 LDB: TIME 17715.6 LOAD: AVG 0.329576 MAX 0.3657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17715.6 LOAD: AVG 0.329576 MAX 0.3657 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17715.6 LOAD: AVG 0.329576 MAX 0.347111 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17715.7 LDB: =============== DONE WITH MIGRATION ================ 17715.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40599500 38.884 174.319 -209.617 174.319 25.9447 135.396 -209.617 135.396 -104.742 GPRESSURE: 40599500 33.7741 115.774 -88.4948 328.701 27.7642 180.797 -235.099 68.6895 -73.2981 PRESSAVG: 40599500 9.26599 -16.2912 44.4459 -16.2912 -5.86508 -49.6949 44.4459 -49.6949 2.44161 GPRESSAVG: 40599500 9.32355 -14.8508 43.2145 -13.1561 -5.67111 -50.1338 45.771 -47.3215 2.85012 TIMING: 40599500 CPU: 17714.7, 0.00935281/step Wall: 17714.7, 0.00935281/step, 24.4225 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40599500 1936.0283 10475.1981 6831.2284 91.6115 -81077.9422 463.7514 0.0000 0.0000 24295.1963 -36984.9281 308.7465 -61280.1245 -36811.1824 310.2379 -13.3045 -3.9199 349911.7007 1.9475 2.1675 WRITING COORDINATES TO DCD FILE AT STEP 40600000 WRITING COORDINATES TO RESTART FILE AT STEP 40600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40600000 -428.588 299.696 78.9649 299.696 -491.526 -290.807 78.9649 -290.807 225.267 GPRESSURE: 40600000 -368.822 237.123 18.9723 387.976 -547.067 -212.548 396.467 -21.6937 316.821 PRESSAVG: 40600000 -15.8709 -1.86428 18.8749 -1.86428 -7.58214 -72.233 18.8749 -72.233 12.6241 GPRESSAVG: 40600000 -15.8376 -2.03635 17.752 -5.1113 -6.68911 -70.9851 18.7729 -72.0433 12.7663 TIMING: 40600000 CPU: 17719.3, 0.00929802/step Wall: 17719.3, 0.00929802/step, 24.2782 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40600000 1905.5160 10518.3660 6839.0290 86.1879 -80983.7970 414.9353 0.0000 0.0000 24436.3347 -36783.4281 310.5401 -61219.7628 -36614.5553 310.9098 -231.6157 -199.6891 351170.5774 -3.6097 -3.2534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40600000 PRESSURE: 40600500 104.287 229.08 -89.5647 229.08 -239.802 129.666 -89.5647 129.666 -470.255 GPRESSURE: 40600500 95.4623 223.385 -49.9234 199.048 -225.794 -26.2183 -137.243 169.955 -379.168 PRESSAVG: 40600500 -18.6039 -30.383 84.8645 -30.383 -26.3243 -83.8915 84.8645 -83.8915 -18.5624 GPRESSAVG: 40600500 -17.6827 -31.5031 84.8256 -31.0843 -27.528 -85.0639 84.6457 -83.724 -17.3055 TIMING: 40600500 CPU: 17724, 0.00927696/step Wall: 17724, 0.00927696/step, 24.2219 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40600500 1939.7596 10342.9352 6857.6787 86.5351 -81363.7697 573.3703 0.0000 0.0000 24334.9871 -37228.5036 309.2522 -61563.4908 -37066.5914 309.4364 -201.9234 -169.8334 350133.7872 -21.1635 -20.8387 LDB: ============= START OF LOAD BALANCING ============== 17730.1 LDB: ============== END OF LOAD BALANCING =============== 17730.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17730.1 LDB: ============= START OF LOAD BALANCING ============== 17730.5 LDB: Largest compute 166 load 0.041835 is 12.7% of average load 0.329081 LDB: Average compute 0.011218 is 3.4% of average load 0.329081 LDB: TIME 17730.5 LOAD: AVG 0.329081 MAX 0.357703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17730.5 LOAD: AVG 0.329081 MAX 0.357703 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17730.5 LOAD: AVG 0.329081 MAX 0.345937 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17730.5 LDB: =============== DONE WITH MIGRATION ================ 17730.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40601000 -20.6638 -555.996 -273.477 -555.996 -628.385 241.793 -273.477 241.793 217.96 GPRESSURE: 40601000 -129.418 -506.454 -317.753 -488.974 -422.316 271.534 -100.285 243.356 134.946 PRESSAVG: 40601000 -57.2006 1.19859 -16.9595 1.19859 55.7037 -40.214 -16.9595 -40.214 -11.7032 GPRESSAVG: 40601000 -57.5704 2.93575 -17.6409 2.13601 54.3645 -39.8479 -15.6156 -41.0691 -11.9575 TIMING: 40601000 CPU: 17728.6, 0.00928366/step Wall: 17728.6, 0.00928366/step, 24.2381 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40601000 1906.6583 10415.3071 6879.2047 85.0072 -81362.9438 682.4646 0.0000 0.0000 24399.6093 -36994.6926 310.0734 -61394.3019 -36810.5108 309.2311 -143.6962 -138.9292 351975.1226 -4.4000 -5.0545 PRESSURE: 40601500 -550.947 -284.525 -134.161 -284.525 292.738 120.883 -134.161 120.883 537.833 GPRESSURE: 40601500 -478.522 -282.868 -160.239 -273.099 208.16 197.025 -226.83 197.374 521.949 PRESSAVG: 40601500 -85.5266 -10.2166 76.86 -10.2166 19.3292 -8.38733 76.86 -8.38733 -6.25525 GPRESSAVG: 40601500 -85.6189 -8.11376 77.1686 -9.22046 18.6693 -8.05467 77.8666 -9.5358 -4.63641 TIMING: 40601500 CPU: 17733.2, 0.00922512/step Wall: 17733.2, 0.00922512/step, 24.084 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40601500 1881.5250 10453.3195 6830.8281 93.1657 -81423.6409 771.7673 0.0000 0.0000 24528.5811 -36864.4541 311.7124 -61393.0353 -36682.5386 309.9033 93.2079 83.8623 349528.3403 -24.1509 -23.8620 PRESSURE: 40602000 -717.463 194.149 -118.294 194.149 -302.171 -22.9532 -118.294 -22.9532 -721.746 GPRESSURE: 40602000 -718.511 190.91 -211.011 278.861 -293.848 -15.3869 -95.7376 76.4126 -635.757 PRESSAVG: 40602000 -44.4323 63.2262 1.73899 63.2262 79.6052 61.3981 1.73899 61.3981 9.31311 GPRESSAVG: 40602000 -43.6849 60.8971 1.66636 63.2152 80.2246 60.846 1.87109 62.4644 9.66573 TIMING: 40602000 CPU: 17737.9, 0.00929412/step Wall: 17737.9, 0.00929412/step, 24.2628 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40602000 1903.3923 10448.4019 6841.9184 90.5445 -81255.1851 511.9234 0.0000 0.0000 24313.9759 -37145.0287 308.9852 -61459.0047 -36973.3950 310.7172 -580.4602 -549.3719 350148.4355 14.8287 15.4018 PRESSURE: 40602500 194.355 -162.92 16.0787 -162.92 279.077 -156.002 16.0787 -156.002 301.565 GPRESSURE: 40602500 276.073 20.8602 18.6653 -192.861 160.182 -56.4151 73.8563 -188.267 368.534 PRESSAVG: 40602500 9.7046 -16.9869 -35.1464 -16.9869 -45.7452 -29.9042 -35.1464 -29.9042 -3.94801 GPRESSAVG: 40602500 9.08458 -15.9203 -33.7808 -16.1787 -47.7915 -30.6648 -33.9661 -26.4231 -4.71356 TIMING: 40602500 CPU: 17742.5, 0.00929367/step Wall: 17742.5, 0.00929367/step, 24.2603 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40602500 1879.5169 10335.6335 6920.3886 99.4810 -81737.9349 802.4731 0.0000 0.0000 24303.7020 -37396.7398 308.8546 -61700.4418 -37215.9872 309.7834 258.3325 268.2632 349444.7043 -13.3295 -14.4735 LDB: ============= START OF LOAD BALANCING ============== 17745 LDB: ============== END OF LOAD BALANCING =============== 17745 LDB: =============== DONE WITH MIGRATION ================ 17745 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17745.4 LDB: Largest compute 1576 load 0.041046 is 12.4% of average load 0.329911 LDB: Average compute 0.011261 is 3.4% of average load 0.329911 LDB: TIME 17745.4 LOAD: AVG 0.329911 MAX 0.351385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17745.4 LOAD: AVG 0.329911 MAX 0.351385 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17745.4 LOAD: AVG 0.329911 MAX 0.34777 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17745.4 LDB: =============== DONE WITH MIGRATION ================ 17745.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40603000 277.607 -44.1423 -324.716 -44.1423 94.3951 -87.9738 -324.716 -87.9738 211.627 GPRESSURE: 40603000 332.591 -126.012 -331.603 -144.666 148.4 -106.071 -212.119 -229.592 212.634 PRESSAVG: 40603000 -33.5439 -36.7358 -41.584 -36.7358 74.1272 -6.59152 -41.584 -6.59152 -21.6384 GPRESSAVG: 40603000 -32.1452 -37.1384 -40.9689 -37.2534 74.9321 -5.1426 -42.7829 -6.98022 -21.354 TIMING: 40603000 CPU: 17747.2, 0.00929186/step Wall: 17747.2, 0.00929186/step, 24.2543 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40603000 1858.0161 10408.6120 6911.4117 78.6737 -81546.3000 705.9231 0.0000 0.0000 24261.3846 -37322.2788 308.3168 -61583.6634 -37148.2187 309.2569 194.5433 231.2083 350277.5208 6.3150 7.1443 PRESSURE: 40603500 -16.171 120.575 203.814 120.575 -162.966 252.168 203.814 252.168 25.3068 GPRESSURE: 40603500 -70.7085 42.8315 216.113 353.888 -78.2707 143.781 264.255 206.633 -37.2045 PRESSAVG: 40603500 -106.893 -4.28219 50.1053 -4.28219 50.9687 -0.910676 50.1053 -0.910676 12.2288 GPRESSAVG: 40603500 -106.967 -6.005 50.3885 -4.50257 50.7589 -0.419372 51.7339 -0.0794461 11.4582 TIMING: 40603500 CPU: 17751.8, 0.00930036/step Wall: 17751.8, 0.00930036/step, 24.2752 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40603500 1923.5199 10538.2415 6890.8215 90.4881 -81275.6782 703.2646 0.0000 0.0000 24175.8022 -36953.5404 307.2292 -61129.3426 -36785.5589 309.2391 -51.2767 -62.0612 351576.5087 -14.5652 -14.9167 PRESSURE: 40604000 -23.5186 -18.5066 -16.7858 -18.5066 -199.093 -21.629 -16.7858 -21.629 684.189 GPRESSURE: 40604000 -67.7507 -85.8172 31.3259 -86.804 -46.7837 -37.1015 -125.531 84.4088 612.191 PRESSAVG: 40604000 -19.2066 38.0081 -33.2529 38.0081 47.6122 6.82115 -33.2529 6.82115 8.62536 GPRESSAVG: 40604000 -20.8055 38.3482 -33.2943 36.1041 47.8956 7.86718 -32.7197 6.27089 7.51239 TIMING: 40604000 CPU: 17756.5, 0.00932617/step Wall: 17756.5, 0.00932617/step, 24.3413 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40604000 1864.5736 10423.4163 6874.0315 99.9204 -81421.2874 728.2935 0.0000 0.0000 24519.9528 -36911.0992 311.6028 -61431.0521 -36730.0525 310.5834 153.8592 165.8856 350838.6351 12.3437 11.5342 LDB: ============= START OF LOAD BALANCING ============== 17759.9 LDB: ============== END OF LOAD BALANCING =============== 17759.9 LDB: =============== DONE WITH MIGRATION ================ 17759.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17760.2 LDB: Largest compute 454 load 0.042115 is 12.8% of average load 0.329665 LDB: Average compute 0.011235 is 3.4% of average load 0.329665 LDB: TIME 17760.2 LOAD: AVG 0.329665 MAX 0.355011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17760.2 LOAD: AVG 0.329665 MAX 0.355011 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17760.2 LOAD: AVG 0.329665 MAX 0.347585 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17760.2 LDB: =============== DONE WITH MIGRATION ================ 17760.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40604500 382.492 56.3544 29.4423 56.3544 -31.0732 -245.017 29.4423 -245.017 95.7539 GPRESSURE: 40604500 284.731 30.4584 66.8092 -127.597 84.5968 -204.504 8.09803 -168.938 108.355 PRESSAVG: 40604500 10.8769 -34.2218 61.8175 -34.2218 -41.2295 28.983 61.8175 28.983 22.3434 GPRESSAVG: 40604500 10.5947 -33.5395 62.3491 -34.3547 -40.2504 29.8029 64.3579 28.3214 21.291 TIMING: 40604500 CPU: 17761.2, 0.00935453/step Wall: 17761.2, 0.00935453/step, 24.414 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40604500 1893.1406 10459.0144 6898.4835 87.2367 -81417.7408 847.7042 0.0000 0.0000 24449.4126 -36782.7489 310.7063 -61232.1614 -36615.5585 310.5400 149.0575 159.2274 351203.2859 -2.6697 -2.7882 PRESSURE: 40605000 519.851 -103.337 83.9029 -103.337 765.151 107.18 83.9029 107.18 -117.365 GPRESSURE: 40605000 464.376 97.0033 67.3084 -106.764 654.447 11.5591 77.1685 92.3974 80.7439 PRESSAVG: 40605000 -48.656 -9.46369 41.7447 -9.46369 76.0701 -40.1437 41.7447 -40.1437 -6.09593 GPRESSAVG: 40605000 -49.0565 -8.58715 41.384 -9.4603 74.655 -40.3412 40.4209 -40.2728 -5.91758 TIMING: 40605000 CPU: 17765.9, 0.00941156/step Wall: 17765.9, 0.00941156/step, 24.5615 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40605000 1916.2912 10329.3813 6854.4344 95.0733 -81596.3191 784.6579 0.0000 0.0000 24456.1371 -37160.3440 310.7918 -61616.4810 -36984.3664 309.6697 389.2126 399.8558 350093.0247 7.1061 6.5603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40605000 WRITING COORDINATES TO DCD FILE AT STEP 40605000 WRITING COORDINATES TO RESTART FILE AT STEP 40605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40605500 -764.233 -69.8616 128.476 -69.8616 -33.4898 101.388 128.476 101.388 -121.756 GPRESSURE: 40605500 -727.763 31.14 60.045 -46.4424 39.3147 -119.094 180.813 159.126 -194.762 PRESSAVG: 40605500 -59.2899 -9.90781 1.85938 -9.90781 57.6806 -10.901 1.85938 -10.901 3.70049 GPRESSAVG: 40605500 -59.0413 -8.17155 -0.499242 -11.434 57.3164 -11.0761 2.1955 -10.6278 3.22224 TIMING: 40605500 CPU: 17770.6, 0.00940083/step Wall: 17770.6, 0.00940083/step, 24.5323 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40605500 1877.8510 10456.0609 6892.6075 94.0819 -81313.6039 413.1860 0.0000 0.0000 24436.7217 -37143.0949 310.5450 -61579.8166 -36959.5968 308.8197 -306.4930 -294.4037 351005.2094 0.6971 0.4991 LDB: ============= START OF LOAD BALANCING ============== 17774.9 LDB: ============== END OF LOAD BALANCING =============== 17774.9 LDB: =============== DONE WITH MIGRATION ================ 17774.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17775.3 LDB: Largest compute 3083 load 0.045422 is 13.8% of average load 0.328909 LDB: Average compute 0.011261 is 3.4% of average load 0.328909 LDB: TIME 17775.3 LOAD: AVG 0.328909 MAX 0.357594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17775.3 LOAD: AVG 0.328909 MAX 0.357594 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17775.3 LOAD: AVG 0.328909 MAX 0.346175 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17775.3 LDB: =============== DONE WITH MIGRATION ================ 17775.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40606000 -426.002 -186.995 -391.005 -186.995 614.873 313.06 -391.005 313.06 557.281 GPRESSURE: 40606000 -171.679 -99.9831 -377.662 -293.395 599.624 351.171 -230.436 256.356 345.492 PRESSAVG: 40606000 6.59363 -8.97625 38.2952 -8.97625 -46.9528 9.74227 38.2952 9.74227 15.3301 GPRESSAVG: 40606000 5.6599 -9.92441 39.4232 -9.24336 -47.6297 10.8243 37.9942 7.08516 15.2091 TIMING: 40606000 CPU: 17775.2, 0.00936175/step Wall: 17775.2, 0.00936175/step, 24.429 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40606000 1905.7260 10530.3813 6868.5699 96.5991 -81606.1697 653.1001 0.0000 0.0000 24518.6274 -37033.1659 311.5859 -61551.7933 -36859.9394 310.0954 248.7174 257.8125 350861.7573 -8.3430 -8.9202 PRESSURE: 40606500 909.325 -213.445 60.3152 -213.445 309.265 -235.38 60.3152 -235.38 341.154 GPRESSURE: 40606500 741.026 -272.266 191.422 -67.1084 289.489 -231.043 101.551 -74.8725 552.084 PRESSAVG: 40606500 -53.7126 -20.8881 8.28054 -20.8881 41.7425 5.42574 8.28054 5.42574 -11.9688 GPRESSAVG: 40606500 -52.9623 -22.3243 8.17418 -18.9445 41.9379 4.28319 8.76603 7.67658 -10.0806 TIMING: 40606500 CPU: 17779.9, 0.00930798/step Wall: 17779.9, 0.00930798/step, 24.2874 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40606500 1853.8713 10401.8808 6829.3992 103.8898 -81240.6414 611.0602 0.0000 0.0000 24458.3476 -36982.1925 310.8199 -61440.5401 -36794.4767 310.5914 519.9148 527.5331 351734.0835 -7.9797 -7.0350 PRESSURE: 40607000 -406.689 -75.7614 190.443 -75.7614 -63.3321 46.856 190.443 46.856 141.42 GPRESSURE: 40607000 -412.965 -148.402 157.567 16.5923 -43.6583 -39.4477 88.3549 -23.4438 189.054 PRESSAVG: 40607000 -61.3054 -32.5612 58.2606 -32.5612 42.8585 0.529166 58.2606 0.529166 -34.1602 GPRESSAVG: 40607000 -60.685 -31.6087 58.2309 -34.3483 42.3988 0.0179641 59.2012 -0.582651 -34.1966 TIMING: 40607000 CPU: 17784.5, 0.00920129/step Wall: 17784.5, 0.00920129/step, 24.0077 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40607000 1901.7904 10448.8383 6896.0287 103.8800 -81205.6008 663.2098 0.0000 0.0000 24595.5947 -36596.2587 312.5640 -61191.8535 -36419.7211 311.1520 -109.5337 -89.1898 351754.5466 -17.5357 -17.4942 LDB: ============= START OF LOAD BALANCING ============== 17789.7 LDB: ============== END OF LOAD BALANCING =============== 17789.7 LDB: =============== DONE WITH MIGRATION ================ 17789.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17790.1 LDB: Largest compute 1536 load 0.044672 is 13.5% of average load 0.329802 LDB: Average compute 0.011265 is 3.4% of average load 0.329802 LDB: TIME 17790.1 LOAD: AVG 0.329802 MAX 0.361594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17790.1 LOAD: AVG 0.329802 MAX 0.361594 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17790.1 LOAD: AVG 0.329802 MAX 0.347395 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17790.1 LDB: =============== DONE WITH MIGRATION ================ 17790.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40607500 22.584 -67.9974 403.613 -67.9974 82.6031 -6.10702 403.613 -6.10701 19.0771 GPRESSURE: 40607500 136.029 -98.0142 446.534 -143.194 151.598 -93.6011 179.223 122.816 -129.046 PRESSAVG: 40607500 9.88932 -36.0608 -28.2645 -36.0608 -5.95739 -39.5205 -28.2645 -39.5205 -17.5456 GPRESSAVG: 40607500 9.1974 -34.2875 -27.6485 -38.1401 -5.53918 -38.5996 -27.7484 -40.7621 -17.7163 TIMING: 40607500 CPU: 17789.1, 0.00924396/step Wall: 17789.1, 0.00924396/step, 24.1177 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40607500 1919.5472 10362.6079 6789.5018 79.8122 -81249.0652 614.7824 0.0000 0.0000 24621.3015 -36861.5122 312.8907 -61482.8137 -36668.1575 311.4437 41.4214 52.8604 351336.8568 -4.5379 -4.6860 PRESSURE: 40608000 -395.307 217.181 -41.4574 217.181 -149.543 -144.606 -41.4574 -144.606 145.558 GPRESSURE: 40608000 -322.677 270.649 -34.0502 242.103 -108.058 -66.4447 -151.586 -351.332 123.271 PRESSAVG: 40608000 -12.1325 -9.13909 44.8241 -9.13909 65.29 -19.9585 44.8241 -19.9585 40.2373 GPRESSAVG: 40608000 -13.5094 -9.96902 44.0571 -8.33682 64.6019 -20.8918 43.1558 -20.7244 41.0197 TIMING: 40608000 CPU: 17793.8, 0.00927839/step Wall: 17793.8, 0.00927839/step, 24.2063 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40608000 1924.2062 10355.5693 6856.8291 91.3302 -81212.1957 472.9255 0.0000 0.0000 24459.2337 -37052.1018 310.8311 -61511.3355 -36874.3611 311.1117 -133.0973 -102.4880 351283.4159 31.1316 30.7041 PRESSURE: 40608500 -255.853 -284.134 11.4464 -284.134 -214.404 -64.475 11.4464 -64.475 320.473 GPRESSURE: 40608500 -20.6573 -137.762 -42.1758 -277.017 -248.339 -134.946 -67.2464 127.354 154.521 PRESSAVG: 40608500 -49.3203 -7.38682 -0.853955 -7.38682 3.56899 -35.6446 -0.853955 -35.6446 -17.9905 GPRESSAVG: 40608500 -49.2328 -6.86985 0.466885 -7.04735 4.44628 -34.883 -1.7758 -36.1695 -18.42 TIMING: 40608500 CPU: 17798.4, 0.00925399/step Wall: 17798.4, 0.00925399/step, 24.1413 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40608500 1970.3956 10511.5712 6834.0855 89.4283 -81415.9788 597.2009 0.0000 0.0000 24430.6160 -36982.6813 310.4674 -61413.2973 -36803.7484 310.5501 -49.9282 -38.1585 351002.5420 -21.2473 -21.0688 LDB: ============= START OF LOAD BALANCING ============== 17804.6 LDB: ============== END OF LOAD BALANCING =============== 17804.6 LDB: =============== DONE WITH MIGRATION ================ 17804.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17804.9 LDB: Largest compute 1184 load 0.042217 is 12.8% of average load 0.329863 LDB: Average compute 0.011235 is 3.4% of average load 0.329863 LDB: TIME 17804.9 LOAD: AVG 0.329863 MAX 0.361413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17804.9 LOAD: AVG 0.329863 MAX 0.361413 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17804.9 LOAD: AVG 0.329863 MAX 0.347625 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17804.9 LDB: =============== DONE WITH MIGRATION ================ 17805 Info: useSync: 1 useProxySync: 0 PRESSURE: 40609000 636.116 82.8139 27.6619 82.8139 -85.5622 -28.0121 27.6619 -28.0121 91.6706 GPRESSURE: 40609000 646.872 19.8374 17.7481 235.762 -7.87161 -182.572 115.124 -114.186 59.4229 PRESSAVG: 40609000 95.6645 8.99378 16.5501 8.99378 -28.4304 -41.5418 16.5501 -41.5418 18.9604 GPRESSAVG: 40609000 94.583 7.37426 16.632 8.89291 -29.4635 -41.8842 18.3813 -40.9987 18.6931 TIMING: 40609000 CPU: 17803, 0.00933493/step Wall: 17803, 0.00933493/step, 24.3512 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40609000 1941.3781 10444.7792 6862.0516 100.3358 -81477.6714 613.3100 0.0000 0.0000 24332.4415 -37183.3752 309.2198 -61515.8167 -37012.1640 310.5243 214.0749 232.8076 349867.9716 28.7315 27.9375 PRESSURE: 40609500 472.866 196.179 2.37185 196.179 59.8366 137.349 2.37185 137.349 -686.759 GPRESSURE: 40609500 445.649 306.675 -34.333 138.655 36.0163 85.9269 -19.6642 50.6397 -623.462 PRESSAVG: 40609500 -29.5689 9.49998 25.3115 9.49998 12.5573 -17.9119 25.3115 -17.9119 -24.5215 GPRESSAVG: 40609500 -29.3159 10.2683 24.462 10.1056 11.771 -16.4321 26.7252 -17.1608 -24.4412 TIMING: 40609500 CPU: 17807.7, 0.00924723/step Wall: 17807.7, 0.00924723/step, 24.1211 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40609500 1892.9362 10469.1633 6835.5293 88.4865 -81744.5570 862.4192 0.0000 0.0000 24595.8154 -37000.2071 312.5668 -61596.0225 -36812.7146 310.6255 -51.3522 -47.2654 350168.3850 -13.8443 -13.9954 WRITING COORDINATES TO DCD FILE AT STEP 40610000 WRITING COORDINATES TO RESTART FILE AT STEP 40610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40610000 -13.05 -15.5503 207.912 -15.5503 -141.208 -127.936 207.912 -127.936 -309.775 GPRESSURE: 40610000 -17.0097 -12.5867 248.005 -32.5603 -250.131 -167.734 88.9414 -123.791 -216.147 PRESSAVG: 40610000 -6.76006 -25.2954 31.3987 -25.2954 24.0591 17.4452 31.3987 17.4452 -30.7838 GPRESSAVG: 40610000 -6.4401 -27.275 34.2156 -27.1838 25.0182 18.8394 29.5151 18.4597 -31.4044 TIMING: 40610000 CPU: 17812.3, 0.00919227/step Wall: 17812.3, 0.00919227/step, 23.9765 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40610000 1883.4070 10297.0044 6897.6911 80.8413 -81227.4489 661.3116 0.0000 0.0000 24492.3800 -36914.8134 311.2524 -61407.1934 -36732.5603 310.2333 -154.6774 -161.0959 352142.4872 -4.4949 -4.2754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40610000 PRESSURE: 40610500 281.878 334.431 186.28 334.431 -72.0526 -101.244 186.28 -101.244 594.28 GPRESSURE: 40610500 307.347 326.613 68.4707 185.375 -104.803 -52.3553 194.913 38.6566 596.314 PRESSAVG: 40610500 -11.4364 36.7252 17.948 36.7252 -34.5133 0.448906 17.948 0.448906 -39.4989 GPRESSAVG: 40610500 -11.6575 35.9891 16.6128 37.5856 -36.4452 0.569376 20.1738 -0.54411 -38.2726 TIMING: 40610500 CPU: 17816.9, 0.00921648/step Wall: 17816.9, 0.00921648/step, 24.0384 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40610500 1867.7922 10389.1451 6860.3066 95.2442 -81498.8623 803.9366 0.0000 0.0000 24536.3808 -36946.0568 311.8115 -61482.4376 -36771.5110 309.9632 268.0351 266.2864 350897.4062 -28.4829 -28.7917 LDB: ============= START OF LOAD BALANCING ============== 17819.3 LDB: ============== END OF LOAD BALANCING =============== 17819.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17819.3 LDB: ============= START OF LOAD BALANCING ============== 17819.7 LDB: Largest compute 1140 load 0.039110 is 11.9% of average load 0.327639 LDB: Average compute 0.011199 is 3.4% of average load 0.327639 LDB: TIME 17819.7 LOAD: AVG 0.327639 MAX 0.351106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17819.7 LOAD: AVG 0.327639 MAX 0.351106 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17819.7 LOAD: AVG 0.327639 MAX 0.344917 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17819.7 LDB: =============== DONE WITH MIGRATION ================ 17819.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40611000 207.563 226.859 -262.538 226.859 -306.98 125.818 -262.538 125.818 642.939 GPRESSURE: 40611000 90.7609 284.038 -256.876 111.507 -218.624 272.305 -321.545 -47.4484 712.714 PRESSAVG: 40611000 -2.64606 19.3849 8.02788 19.3849 -19.6201 52.8534 8.02788 52.8534 6.03586 GPRESSAVG: 40611000 -1.4813 17.2551 8.43042 21.056 -19.31 51.8673 8.65795 51.7992 5.17844 TIMING: 40611000 CPU: 17821.5, 0.00922696/step Wall: 17821.5, 0.00922696/step, 24.0644 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40611000 1941.2106 10396.4183 6852.1850 96.9346 -81247.0853 609.9005 0.0000 0.0000 24369.6643 -36980.7721 309.6929 -61350.4364 -36813.1973 310.0758 181.1739 194.9501 352404.7103 -5.4101 -5.2043 PRESSURE: 40611500 -106.58 45.8147 -11.0895 45.8147 306.559 14.5497 -11.0895 14.5497 -476.418 GPRESSURE: 40611500 -102.152 -46.0157 -112.622 -102.909 357.361 62.598 62.8637 21.1768 -407.555 PRESSAVG: 40611500 37.9765 2.68574 -55.6825 2.68574 -37.7807 33.9478 -55.6825 33.9478 -14.6334 GPRESSAVG: 40611500 37.5384 3.17531 -57.8407 2.22164 -35.8113 34.9544 -55.9183 38.1057 -14.9744 TIMING: 40611500 CPU: 17826.1, 0.00919199/step Wall: 17826.1, 0.00919199/step, 23.9719 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40611500 1965.9244 10311.1374 6847.6752 94.0926 -81361.9227 596.3121 0.0000 0.0000 24417.7355 -37129.0455 310.3038 -61546.7810 -36947.0505 309.9334 -92.1464 -50.7822 353703.8561 -4.8126 -4.4158 PRESSURE: 40612000 343.828 -22.0609 -203.455 -22.0609 -75.0649 19.9674 -203.455 19.9674 -137.133 GPRESSURE: 40612000 359.819 101.828 -109.537 67.9121 -1.48811 114.881 -9.21629 -95.9028 -176.63 PRESSAVG: 40612000 -8.91127 18.7713 -35.5626 18.7713 -51.8555 1.58878 -35.5626 1.58878 15.7742 GPRESSAVG: 40612000 -6.82553 19.3957 -33.3187 19.1943 -52.7789 1.78087 -37.9678 2.47283 14.9162 TIMING: 40612000 CPU: 17830.7, 0.00920569/step Wall: 17830.7, 0.00920569/step, 24.0064 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40612000 1860.9258 10244.9879 6850.3612 84.6049 -81182.9208 610.7405 0.0000 0.0000 24341.0024 -37190.2982 309.3286 -61531.3006 -37013.6433 308.4180 43.8768 60.5669 351876.8258 -14.9975 -14.8961 LDB: ============= START OF LOAD BALANCING ============== 17834.1 LDB: ============== END OF LOAD BALANCING =============== 17834.1 LDB: =============== DONE WITH MIGRATION ================ 17834.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17834.4 LDB: Largest compute 3084 load 0.040744 is 12.4% of average load 0.329276 LDB: Average compute 0.011231 is 3.4% of average load 0.329276 LDB: TIME 17834.4 LOAD: AVG 0.329276 MAX 0.353535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17834.4 LOAD: AVG 0.329276 MAX 0.353535 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17834.4 LOAD: AVG 0.329276 MAX 0.346938 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17834.4 LDB: =============== DONE WITH MIGRATION ================ 17834.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40612500 -450.321 91.3735 -299.444 91.3735 -465.06 -137.629 -299.444 -137.629 -688.975 GPRESSURE: 40612500 -515.828 119.175 -270.952 85.1699 -498.668 -218.707 -248.883 41.6208 -485.921 PRESSAVG: 40612500 6.01142 15.1125 -12.7959 15.1125 -64.9168 -7.47168 -12.7959 -7.47168 -4.57893 GPRESSAVG: 40612500 6.41805 15.7966 -12.2591 16.1482 -63.3516 -5.55352 -10.9294 -8.45755 -6.12333 TIMING: 40612500 CPU: 17835.3, 0.00925433/step Wall: 17835.3, 0.00925433/step, 24.132 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40612500 1921.9805 10443.2130 6891.5118 80.8994 -80995.3420 344.4406 0.0000 0.0000 24374.3299 -36938.9668 309.7522 -61313.2966 -36762.0850 310.0220 -534.7854 -500.1389 351082.5666 -21.1614 -21.0189 PRESSURE: 40613000 -19.4737 166.69 202.256 166.69 245.979 -45.7374 202.256 -45.7374 -317.51 GPRESSURE: 40613000 137.219 236.854 168.289 208.032 125.612 -30.4005 128.071 9.40285 -262.785 PRESSAVG: 40613000 49.4868 14.691 29.5017 14.691 -24.1445 21.3885 29.5017 21.3885 4.78995 GPRESSAVG: 40613000 49.8272 14.601 28.0551 12.9413 -24.3496 21.7111 30.7328 21.0522 5.84072 TIMING: 40613000 CPU: 17839.9, 0.009257/step Wall: 17839.9, 0.009257/step, 24.1376 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40613000 1918.3834 10499.5486 6810.8887 94.4474 -81484.7646 599.5195 0.0000 0.0000 24416.5179 -37145.4591 310.2883 -61561.9770 -36966.5683 310.3750 -30.3349 0.0157 351564.0671 10.0441 10.4395 PRESSURE: 40613500 -491.379 131.02 20.0118 131.02 -226.984 65.0293 20.0118 65.0293 -659.065 GPRESSURE: 40613500 -452.949 26.8582 -36.5666 239.951 -242.754 94.4495 90.4958 150.445 -630.617 PRESSAVG: 40613500 51.8161 1.05412 -62.5284 1.05412 -61.3543 -75.9931 -62.5284 -75.9931 -12.2738 GPRESSAVG: 40613500 53.0256 1.80537 -62.3761 0.829305 -61.3248 -77.6087 -62.7044 -74.9074 -12.826 TIMING: 40613500 CPU: 17844.6, 0.00921872/step Wall: 17844.6, 0.00921872/step, 24.0365 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40613500 1928.2802 10503.2142 6875.2139 93.9175 -81143.7614 479.3333 0.0000 0.0000 24246.0349 -37017.7675 308.1218 -61263.8024 -36851.9743 309.6285 -459.1428 -442.1066 350680.0497 -7.2707 -7.0417 LDB: ============= START OF LOAD BALANCING ============== 17848.9 LDB: ============== END OF LOAD BALANCING =============== 17848.9 LDB: =============== DONE WITH MIGRATION ================ 17848.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17849.2 LDB: Largest compute 3309 load 0.040706 is 12.4% of average load 0.327904 LDB: Average compute 0.011209 is 3.4% of average load 0.327904 LDB: TIME 17849.2 LOAD: AVG 0.327904 MAX 0.350517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17849.2 LOAD: AVG 0.327904 MAX 0.350517 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17849.2 LOAD: AVG 0.327904 MAX 0.345478 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17849.2 LDB: =============== DONE WITH MIGRATION ================ 17849.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40614000 216.081 -223.125 -10.1924 -223.125 -223.9 -92.9904 -10.1924 -92.9904 -108.316 GPRESSURE: 40614000 275.54 -209.148 -172.962 -119.555 -160.838 -135.003 74.5098 59.4236 -172.566 PRESSAVG: 40614000 44.3175 -5.86371 31.8201 -5.86371 -24.5893 -42.1493 31.8201 -42.1493 14.6528 GPRESSAVG: 40614000 43.1116 -5.57823 31.1538 -6.26181 -25.2848 -41.9622 27.6034 -41.7366 15.2387 TIMING: 40614000 CPU: 17849.2, 0.0092451/step Wall: 17849.2, 0.0092451/step, 24.104 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40614000 1945.7193 10524.3937 6857.5348 98.6949 -81302.9208 618.0714 0.0000 0.0000 24330.1065 -36928.4003 309.1902 -61258.5067 -36761.2919 310.3195 -38.7116 -19.2879 350397.4356 11.4603 11.0218 PRESSURE: 40614500 -219.636 -147.954 120.854 -147.954 -17.1417 -321.573 120.854 -321.573 306.361 GPRESSURE: 40614500 -192.952 -71.3667 110.34 -22.1829 6.96593 -363.371 -88.745 -318.866 287.093 PRESSAVG: 40614500 -10.7683 -21.3012 -31.4201 -21.3012 30.5251 -7.07987 -31.4201 -7.07987 33.8027 GPRESSAVG: 40614500 -9.52195 -21.2907 -31.0894 -20.7933 29.9326 -9.42616 -29.9749 -5.58098 33.8615 TIMING: 40614500 CPU: 17853.8, 0.00927033/step Wall: 17853.8, 0.00927033/step, 24.1685 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40614500 1887.2793 10530.2674 6896.7565 90.7829 -81601.5850 687.8339 0.0000 0.0000 24344.3435 -37164.3215 309.3711 -61508.6650 -36989.4818 310.2324 23.1944 33.7023 349810.2694 17.8531 18.0907 WRITING COORDINATES TO DCD FILE AT STEP 40615000 WRITING COORDINATES TO RESTART FILE AT STEP 40615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40615000 -145.091 141.955 -103.472 141.955 -37.8559 402.074 -103.472 402.074 5.90225 GPRESSURE: 40615000 -0.281625 65.4801 -228.576 96.5458 -35.9458 529.64 -50.677 230.782 -108.852 PRESSAVG: 40615000 55.7512 -33.2549 16.8976 -33.2549 -38.8308 11.7036 16.8976 11.7036 -24.9483 GPRESSAVG: 40615000 59.1431 -33.3715 15.416 -34.698 -37.7473 9.77308 16.7491 8.70895 -26.198 TIMING: 40615000 CPU: 17858.5, 0.00934498/step Wall: 17858.5, 0.00934498/step, 24.3618 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40615000 1896.2704 10512.6871 6836.3606 90.3231 -81264.7313 453.1341 0.0000 0.0000 24593.6693 -36882.2867 312.5396 -61475.9560 -36701.5845 310.9122 -59.0148 -48.3600 350207.2508 -2.6760 -1.6007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40615000 LDB: ============= START OF LOAD BALANCING ============== 17863.7 LDB: ============== END OF LOAD BALANCING =============== 17863.7 LDB: =============== DONE WITH MIGRATION ================ 17863.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17864.1 LDB: Largest compute 1184 load 0.042429 is 12.9% of average load 0.328148 LDB: Average compute 0.011227 is 3.4% of average load 0.328148 LDB: TIME 17864.1 LOAD: AVG 0.328148 MAX 0.350164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17864.1 LOAD: AVG 0.328148 MAX 0.350164 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17864.1 LOAD: AVG 0.328148 MAX 0.345542 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17864.1 LDB: =============== DONE WITH MIGRATION ================ 17864.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40615500 616.329 -5.85699 -10.8759 -5.85699 -377.089 -40.1662 -10.8759 -40.1662 -323.58 GPRESSURE: 40615500 359.971 240.684 -9.29961 90.0345 -106.098 -158.704 116.095 7.98747 -308.43 PRESSAVG: 40615500 -12.3324 21.3827 23.3904 21.3827 40.7863 -46.1122 23.3904 -46.1122 -4.15221 GPRESSAVG: 40615500 -14.0813 22.6683 23.7773 20.1574 40.3932 -45.7052 23.5714 -46.7077 -3.96549 TIMING: 40615500 CPU: 17863.1, 0.00928184/step Wall: 17863.1, 0.00928184/step, 24.1959 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40615500 1937.3081 10554.3779 6864.9188 90.4982 -81585.4096 815.4838 0.0000 0.0000 24329.4121 -36993.4108 309.1813 -61322.8228 -36816.2031 311.3708 -28.1135 -18.1859 351514.7270 8.1006 7.4488 PRESSURE: 40616000 -36.2318 269.162 -62.2011 269.162 -83.9492 -106.186 -62.2011 -106.186 204.513 GPRESSURE: 40616000 -5.53646 307.537 26.1684 140.409 -88.9497 -99.7877 39.5328 -46.2537 173.875 PRESSAVG: 40616000 -39.4972 -15.0413 61.0688 -15.0413 22.7807 17.6095 61.0688 17.6095 -3.44293 GPRESSAVG: 40616000 -39.3053 -16.1164 63.1209 -17.1651 23.2072 14.78 59.4217 17.6849 -2.58712 TIMING: 40616000 CPU: 17867.7, 0.00923405/step Wall: 17867.7, 0.00923405/step, 24.0701 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40616000 1921.5761 10419.6816 6894.5951 83.6715 -81357.9522 563.4243 0.0000 0.0000 24449.8580 -37025.1455 310.7120 -61475.0035 -36843.6016 310.5101 28.1107 26.4629 350659.5164 -6.7198 -6.2284 PRESSURE: 40616500 373.838 -33.736 412.421 -33.736 350.781 208.138 412.421 208.138 -53.4232 GPRESSURE: 40616500 494.661 -179.03 310.184 -14.1853 272.95 268.1 391.852 98.3269 30.602 PRESSAVG: 40616500 37.9892 -11.5633 24.1644 -11.5633 -12.8301 48.3125 24.1644 48.3125 -7.88957 GPRESSAVG: 40616500 39.1061 -11.3938 24.7777 -11.4978 -12.2229 48.6793 24.7066 46.178 -8.28337 TIMING: 40616500 CPU: 17872.4, 0.0092302/step Wall: 17872.4, 0.0092302/step, 24.0588 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40616500 1907.2907 10361.5925 6920.8735 82.6089 -81782.6097 819.4342 0.0000 0.0000 24424.0976 -37266.7123 310.3846 -61690.8099 -37089.8667 310.3339 223.7319 266.0711 350450.4712 5.7565 6.1999 LDB: ============= START OF LOAD BALANCING ============== 17878.5 LDB: ============== END OF LOAD BALANCING =============== 17878.5 LDB: =============== DONE WITH MIGRATION ================ 17878.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17878.9 LDB: Largest compute 3084 load 0.040865 is 12.4% of average load 0.329076 LDB: Average compute 0.011205 is 3.4% of average load 0.329076 LDB: TIME 17878.9 LOAD: AVG 0.329076 MAX 0.355507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17878.9 LOAD: AVG 0.329076 MAX 0.355507 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17878.9 LOAD: AVG 0.329076 MAX 0.345977 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17878.9 LDB: =============== DONE WITH MIGRATION ================ 17878.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40617000 115.963 -162.474 -126.679 -162.474 -231.679 -104.032 -126.679 -104.032 406.107 GPRESSURE: 40617000 184.727 -154.073 -149.655 -87.0038 -62.929 -179.269 14.7459 43.4996 273.872 PRESSAVG: 40617000 42.3893 -67.386 -25.8404 -67.386 14.3661 -10.3859 -25.8404 -10.3859 0.280186 GPRESSAVG: 40617000 42.3539 -66.2974 -26.0595 -63.6295 13.3114 -9.30814 -26.0108 -9.84718 0.886781 TIMING: 40617000 CPU: 17877, 0.00926986/step Wall: 17877, 0.00926986/step, 24.1609 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40617000 1958.9764 10429.4510 6872.2963 99.3381 -81500.0171 799.0888 0.0000 0.0000 24565.0179 -36775.8486 312.1754 -61340.8665 -36596.4536 310.6583 96.7968 131.8899 351691.8885 19.0118 18.8507 PRESSURE: 40617500 142.053 -104.837 194.731 -104.837 182.596 -64.1731 194.731 -64.1731 262.412 GPRESSURE: 40617500 60.2791 -121.459 275.69 -74.9118 234.64 -106.159 296.05 -221.806 329.139 PRESSAVG: 40617500 20.5538 -45.5042 -22.0296 -45.5042 -50.5558 -12.1593 -22.0296 -12.1593 -3.91394 GPRESSAVG: 40617500 19.6989 -44.3313 -21.9698 -43.2389 -51.226 -12.0386 -20.7253 -12.7435 -4.16119 TIMING: 40617500 CPU: 17881.6, 0.00928982/step Wall: 17881.6, 0.00928982/step, 24.2116 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40617500 1899.6264 10531.9581 6866.7944 80.7664 -81494.3659 685.4912 0.0000 0.0000 24503.8591 -36925.8704 311.3982 -61429.7294 -36748.0996 311.2317 195.6870 208.0195 350959.1747 -11.3053 -11.8961 PRESSURE: 40618000 -506.566 111.473 299.684 111.473 -80.54 -394.138 299.684 -394.138 157.015 GPRESSURE: 40618000 -359.135 14.6517 68.4912 23.4867 -98.5011 -466.899 293.585 -168.835 142.094 PRESSAVG: 40618000 35.6329 35.1054 23.5797 35.1054 -48.9841 65.4119 23.5797 65.4119 -16.1376 GPRESSAVG: 40618000 35.3283 34.2295 26.517 32.5853 -49.7816 65.9152 23.527 65.5099 -14.6885 TIMING: 40618000 CPU: 17886.3, 0.00929437/step Wall: 17886.3, 0.00929437/step, 24.2222 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40618000 1944.2216 10409.4447 6913.1819 87.8756 -81440.6008 601.7891 0.0000 0.0000 24395.9634 -37088.1245 310.0271 -61484.0879 -36906.8269 310.5228 -143.3637 -105.1807 350024.0737 -9.8296 -9.7140 PRESSURE: 40618500 476.714 169.631 233.107 169.631 299.317 30.4924 233.107 30.4924 -34.1917 GPRESSURE: 40618500 395.766 165.397 270.141 -2.60771 242.642 -65.4066 97.2578 31.0861 65.8974 PRESSAVG: 40618500 29.6462 -39.3218 -32.9872 -39.3218 -3.51291 61.5546 -32.9872 61.5546 3.86685 GPRESSAVG: 40618500 30.2536 -38.4903 -33.9572 -41.3687 0.567598 60.5698 -29.1735 60.5874 3.91399 TIMING: 40618500 CPU: 17891, 0.0094036/step Wall: 17891, 0.0094036/step, 24.5055 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40618500 1885.8800 10441.2427 6907.0633 75.0149 -81673.9764 882.2169 0.0000 0.0000 24379.3337 -37103.2249 309.8157 -61482.5586 -36923.9109 310.2999 247.2797 234.7685 349571.5026 10.0001 11.5784 LDB: ============= START OF LOAD BALANCING ============== 17893.4 LDB: ============== END OF LOAD BALANCING =============== 17893.4 LDB: =============== DONE WITH MIGRATION ================ 17893.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17893.8 LDB: Largest compute 3083 load 0.043351 is 13.2% of average load 0.328907 LDB: Average compute 0.011238 is 3.4% of average load 0.328907 LDB: TIME 17893.8 LOAD: AVG 0.328907 MAX 0.35434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17893.8 LOAD: AVG 0.328907 MAX 0.35434 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17893.8 LOAD: AVG 0.328907 MAX 0.34656 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17893.8 LDB: =============== DONE WITH MIGRATION ================ 17893.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40619000 991.054 285.808 -261.407 285.808 20.9248 71.6885 -261.407 71.6885 385.641 GPRESSURE: 40619000 823.98 242.671 -226.51 120.377 189.748 83.5075 -195.126 209.017 427.122 PRESSAVG: 40619000 42.5261 71.0734 -21.3452 71.0734 -26.7778 38.5501 -21.3452 38.5501 18.421 GPRESSAVG: 40619000 44.6947 72.5223 -21.2194 69.5487 -28.0163 35.6375 -20.5828 38.5472 19.1849 TIMING: 40619000 CPU: 17895.6, 0.0092767/step Wall: 17895.6, 0.0092767/step, 24.1735 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40619000 1840.3293 10379.4072 6868.9954 97.7105 -81663.5027 910.2326 0.0000 0.0000 24376.2568 -37190.5712 309.7766 -61566.8279 -37000.6210 310.2056 465.8732 480.2832 350989.2441 11.3898 11.9544 PRESSURE: 40619500 -345.73 -201.796 92.5595 -201.796 -36.701 -196.241 92.5595 -196.241 297.678 GPRESSURE: 40619500 -337.198 -219.559 83.8276 -95.8065 80.8384 -178.34 151.955 -356.044 282.137 PRESSAVG: 40619500 4.79526 -34.2984 -8.96169 -34.2984 -21.5537 24.215 -8.96169 24.215 -2.83117 GPRESSAVG: 40619500 5.19737 -37.6298 -8.54237 -34.0719 -20.3258 26.478 -9.65543 22.747 -2.48866 TIMING: 40619500 CPU: 17900.2, 0.00923745/step Wall: 17900.2, 0.00923745/step, 24.07 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40619500 1896.9525 10461.7932 6900.1850 95.1100 -81794.8797 905.0086 0.0000 0.0000 24325.2407 -37210.5897 309.1283 -61535.8304 -37037.0506 309.3232 -28.2511 8.5925 351181.0596 -6.5299 -5.8724 WRITING COORDINATES TO DCD FILE AT STEP 40620000 WRITING COORDINATES TO RESTART FILE AT STEP 40620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40620000 156.496 -3.28497 -153.473 -3.28497 203.803 142.556 -153.473 142.556 -493.924 GPRESSURE: 40620000 36.4977 -85.1067 -143.317 -46.8545 311.718 156.296 -215.273 157.935 -457.264 PRESSAVG: 40620000 -56.4171 52.0201 66.666 52.0201 30.5606 0.261466 66.666 0.261466 5.70175 GPRESSAVG: 40620000 -55.2986 50.2254 64.9403 51.0027 31.3957 -1.55429 66.7127 -0.208593 7.51916 TIMING: 40620000 CPU: 17904.9, 0.00937815/step Wall: 17904.9, 0.00937815/step, 24.4353 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40620000 1950.4957 10350.3427 6964.8159 95.0668 -81596.5505 693.5722 0.0000 0.0000 24513.0127 -37029.2444 311.5146 -61542.2571 -36845.6689 309.9460 -44.5420 -36.3493 349915.8352 -6.7182 -5.4613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40620000 LDB: ============= START OF LOAD BALANCING ============== 17908.3 LDB: ============== END OF LOAD BALANCING =============== 17908.3 LDB: =============== DONE WITH MIGRATION ================ 17908.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17908.7 LDB: Largest compute 3083 load 0.042558 is 12.9% of average load 0.331165 LDB: Average compute 0.011290 is 3.4% of average load 0.331165 LDB: TIME 17908.7 LOAD: AVG 0.331165 MAX 0.366098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17908.7 LOAD: AVG 0.331165 MAX 0.366098 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17908.7 LOAD: AVG 0.331165 MAX 0.348486 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17908.7 LDB: =============== DONE WITH MIGRATION ================ 17908.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40620500 -754.186 -285.394 116.625 -285.394 -313.849 -97.7257 116.625 -97.7257 -335.363 GPRESSURE: 40620500 -674.441 -232.503 54.1665 -330.895 -257.804 -143.258 79.1991 -2.97712 -392.658 PRESSAVG: 40620500 -40.8109 -31.1529 0.342088 -31.1529 46.2398 16.4078 0.342088 16.4078 -2.27648 GPRESSAVG: 40620500 -39.9353 -30.5282 0.161915 -30.7915 46.9975 14.9892 1.66612 17.6567 -1.53196 TIMING: 40620500 CPU: 17909.6, 0.00940078/step Wall: 17909.6, 0.00940078/step, 24.493 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40620500 1901.0013 10372.5625 6920.9075 95.3863 -81479.2018 590.6971 0.0000 0.0000 24360.3075 -37238.3395 309.5740 -61598.6471 -37068.6865 309.4556 -467.7995 -441.6343 352429.7323 1.0508 1.8434 PRESSURE: 40621000 32.7108 410.681 -223.928 410.681 -157.594 -105.267 -223.928 -105.267 516.683 GPRESSURE: 40621000 104.097 430.364 -208.579 221.677 -188.37 -203.55 -357.897 -239.073 505.405 PRESSAVG: 40621000 17.8326 31.5331 -56.0914 31.5331 -17.2602 36.2226 -56.0914 36.2226 18.2235 GPRESSAVG: 40621000 16.8555 33.7557 -56.454 32.0952 -16.44 37.2392 -55.7171 38.8601 18.7661 TIMING: 40621000 CPU: 17914.3, 0.00931731/step Wall: 17914.3, 0.00931731/step, 24.2742 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40621000 1906.0379 10477.3042 6909.0469 99.3142 -81800.8848 851.1439 0.0000 0.0000 24405.2199 -37152.8178 310.1447 -61558.0378 -36968.7746 310.0723 130.5999 140.3771 350076.8454 6.2653 6.3939 PRESSURE: 40621500 -91.6827 105.922 138.177 105.922 -3.65192 -143.844 138.177 -143.844 22.811 GPRESSURE: 40621500 -173.577 72.6465 65.5568 240.201 75.6516 -152.215 67.1065 -141.839 83.0895 PRESSAVG: 40621500 -20.9981 -34.2311 13.6848 -34.2311 42.2414 9.07125 13.6848 9.07125 -25.1721 GPRESSAVG: 40621500 -20.3485 -35.1491 14.7184 -35.6699 41.9673 6.37357 12.3402 7.00899 -26.2439 TIMING: 40621500 CPU: 17918.9, 0.0093049/step Wall: 17918.9, 0.0093049/step, 24.2406 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40621500 1951.9734 10563.2683 6851.3396 93.8060 -81514.8275 654.9775 0.0000 0.0000 24302.6753 -37096.7874 308.8416 -61399.4627 -36916.4033 310.6668 -24.1746 -4.9452 351122.8925 -1.3096 -1.5417 LDB: ============= START OF LOAD BALANCING ============== 17923.3 LDB: ============== END OF LOAD BALANCING =============== 17923.3 LDB: =============== DONE WITH MIGRATION ================ 17923.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17923.7 LDB: Largest compute 1576 load 0.044274 is 13.5% of average load 0.329111 LDB: Average compute 0.011236 is 3.4% of average load 0.329111 LDB: TIME 17923.7 LOAD: AVG 0.329111 MAX 0.362177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17923.7 LOAD: AVG 0.329111 MAX 0.362177 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17923.7 LOAD: AVG 0.329111 MAX 0.34548 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17923.7 LDB: =============== DONE WITH MIGRATION ================ 17923.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40622000 145.144 172.736 -99.6093 172.736 12.0485 -15.8303 -99.6093 -15.8303 177.383 GPRESSURE: 40622000 305.643 -59.2844 -28.4998 169.996 -72.435 72.66 -291.545 -15.1155 151.204 PRESSAVG: 40622000 -27.0186 -29.8036 49.7434 -29.8036 20.3649 -42.2909 49.7434 -42.2909 -9.2211 GPRESSAVG: 40622000 -26.5814 -32.5449 49.3804 -29.9979 19.2122 -42.1418 48.0706 -40.7087 -7.99347 TIMING: 40622000 CPU: 17923.6, 0.00937227/step Wall: 17923.6, 0.00937227/step, 24.4148 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40622000 1908.1046 10441.3077 6916.9764 91.7274 -81770.2145 843.6759 0.0000 0.0000 24492.5790 -37075.8435 311.2549 -61568.4226 -36890.5207 310.0596 111.5252 128.1373 349888.0250 -5.2916 -5.1209 PRESSURE: 40622500 470.429 -33.9037 83.4265 -33.9037 -550.042 -308.424 83.4265 -308.424 -912.209 GPRESSURE: 40622500 354.435 -21.9667 130.918 68.6338 -453.055 -270.081 119.975 -407.718 -868.044 PRESSAVG: 40622500 29.1822 -25.4975 31.2582 -25.4975 -7.41035 -26.4673 31.2582 -26.4673 21.3833 GPRESSAVG: 40622500 29.5397 -26.0774 30.5433 -24.8655 -6.15714 -25.6151 32.2045 -26.9558 19.5499 TIMING: 40622500 CPU: 17928.3, 0.00927745/step Wall: 17928.3, 0.00927745/step, 24.1665 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40622500 1959.4127 10493.3008 6930.1010 92.0032 -81048.5088 462.0649 0.0000 0.0000 24275.7554 -36835.8708 308.4995 -61111.6262 -36658.2021 311.3173 -330.6071 -322.2214 352190.2463 14.3851 14.3108 PRESSURE: 40623000 -494.493 -31.9434 -187.977 -31.9434 29.955 -360.479 -187.977 -360.479 12.3489 GPRESSURE: 40623000 -410.16 -31.8783 -144.192 -29.9904 50.8379 -424.211 -327.106 -462.179 -50.2839 PRESSAVG: 40623000 -0.32645 -13.8949 53.9505 -13.8949 -17.7245 -65.7982 53.9505 -65.7982 -4.99623 GPRESSAVG: 40623000 0.0533708 -14.264 54.7212 -14.2766 -19.4809 -65.8226 53.2511 -66.4243 -3.4043 TIMING: 40623000 CPU: 17932.9, 0.00925308/step Wall: 17932.9, 0.00925308/step, 24.1017 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40623000 1892.0962 10359.9644 6881.2351 87.9317 -81211.6838 592.8506 0.0000 0.0000 24376.9876 -37020.6181 309.7859 -61397.6057 -36842.0725 310.7796 -150.7298 -136.5353 351634.4972 -7.6824 -7.6106 LDB: ============= START OF LOAD BALANCING ============== 17938.2 LDB: ============== END OF LOAD BALANCING =============== 17938.2 LDB: =============== DONE WITH MIGRATION ================ 17938.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17938.5 LDB: Largest compute 3083 load 0.044747 is 13.6% of average load 0.328813 LDB: Average compute 0.011235 is 3.4% of average load 0.328813 LDB: TIME 17938.5 LOAD: AVG 0.328813 MAX 0.358432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17938.5 LOAD: AVG 0.328813 MAX 0.358432 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17938.5 LOAD: AVG 0.328813 MAX 0.346346 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17938.5 LDB: =============== DONE WITH MIGRATION ================ 17938.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40623500 115.727 -264.386 -107.296 -264.386 -447.153 149.766 -107.296 149.766 -61.6247 GPRESSURE: 40623500 112.794 13.2584 -261.311 -138.245 -439.428 141.145 39.8261 287.446 17.8586 PRESSAVG: 40623500 17.3602 5.18658 17.5205 5.18658 -17.6384 -10.2858 17.5205 -10.2858 0.156304 GPRESSAVG: 40623500 17.0824 3.5002 17.0426 6.07615 -16.9626 -11.1184 15.4701 -10.2298 -1.14962 TIMING: 40623500 CPU: 17937.6, 0.00932104/step Wall: 17937.6, 0.00932104/step, 24.2774 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40623500 1864.3902 10391.0778 6989.3585 84.2785 -81329.8450 595.3044 0.0000 0.0000 24243.1327 -37162.3028 308.0849 -61405.4356 -36983.5147 309.9173 -131.0170 -102.9251 351780.4152 -0.0407 -0.3433 PRESSURE: 40624000 -204.026 -49.2765 85.4286 -49.2765 405.43 297.403 85.4286 297.403 204.662 GPRESSURE: 40624000 -18.4802 24.6627 114.829 -138.712 416.906 142.975 95.3889 190.603 71.0606 PRESSAVG: 40624000 -61.515 9.51464 50.6385 9.51464 35.3643 -24.3075 50.6385 -24.3075 13.6868 GPRESSAVG: 40624000 -60.2898 10.2484 50.6283 6.49991 36.5587 -25.5251 52.5138 -23.5093 12.9385 TIMING: 40624000 CPU: 17942.2, 0.00925881/step Wall: 17942.2, 0.00925881/step, 24.1141 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40624000 1932.6028 10426.6322 6917.9328 85.3895 -81625.7968 851.2444 0.0000 0.0000 24472.0962 -36939.8991 310.9946 -61411.9953 -36764.9575 309.4932 135.3550 156.4954 350499.7819 -4.1546 -3.5975 PRESSURE: 40624500 -27.5635 -55.6051 -273.228 -55.6051 102.268 52.2423 -273.228 52.2423 189.718 GPRESSURE: 40624500 141.621 -30.773 -177.059 -163.314 8.78475 76.8656 -368.18 117.764 188.136 PRESSAVG: 40624500 25.1589 6.54073 12.8683 6.54073 -7.19988 -1.59598 12.8683 -1.59598 -0.890368 GPRESSAVG: 40624500 21.3581 6.3039 14.079 6.75957 -7.44455 0.495833 9.93914 -0.456865 -1.0614 TIMING: 40624500 CPU: 17946.8, 0.0092431/step Wall: 17946.8, 0.0092431/step, 24.0718 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40624500 1910.2889 10514.2002 6855.7847 93.1316 -81459.4670 736.0952 0.0000 0.0000 24477.8395 -36872.1270 311.0676 -61349.9665 -36697.7271 310.4797 88.1408 112.8473 351320.3867 5.6895 4.2841 LDB: ============= START OF LOAD BALANCING ============== 17953 LDB: ============== END OF LOAD BALANCING =============== 17953 LDB: =============== DONE WITH MIGRATION ================ 17953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17953.4 LDB: Largest compute 3367 load 0.041172 is 12.5% of average load 0.329603 LDB: Average compute 0.011254 is 3.4% of average load 0.329603 LDB: TIME 17953.4 LOAD: AVG 0.329603 MAX 0.349564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17953.4 LOAD: AVG 0.329603 MAX 0.349564 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17953.4 LOAD: AVG 0.329603 MAX 0.346916 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17953.4 LDB: =============== DONE WITH MIGRATION ================ 17953.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40625000 WRITING COORDINATES TO RESTART FILE AT STEP 40625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40625000 -85.219 -26.3343 25.717 -26.3343 -647.123 42.5882 25.717 42.5882 663.377 GPRESSURE: 40625000 26.5454 -268.9 112.664 -91.8246 -463.856 -2.29671 28.1242 158.866 423.926 PRESSAVG: 40625000 -12.0126 0.60551 -25.871 0.60551 55.9888 -17.4816 -25.871 -17.4816 2.2818 GPRESSAVG: 40625000 -12.2516 0.605215 -28.0106 2.31529 55.6154 -16.2539 -26.5564 -17.3062 2.18873 TIMING: 40625000 CPU: 17951.5, 0.00934/step Wall: 17951.5, 0.00934/step, 24.3229 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40625000 1940.5826 10327.2795 6897.2232 93.3389 -81493.4950 770.4786 0.0000 0.0000 24446.8101 -37017.7822 310.6732 -61464.5923 -36847.8930 310.9973 -22.9884 -4.4617 350195.7074 15.4193 15.1842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40625000 PRESSURE: 40625500 38.59 90.4813 -143.075 90.4813 0.779646 -557.597 -143.075 -557.597 490.843 GPRESSURE: 40625500 32.0132 83.9268 58.5934 1.25253 -6.31209 -352.457 -4.21373 -591.058 540.672 PRESSAVG: 40625500 4.8961 54.3935 82.9218 54.3935 23.2204 -10.3948 82.9218 -10.3948 -18.6978 GPRESSAVG: 40625500 5.93076 54.2221 85.3749 56.4189 24.7407 -11.2423 79.8912 -8.51323 -17.2657 TIMING: 40625500 CPU: 17956.1, 0.00929722/step Wall: 17956.1, 0.00929722/step, 24.2102 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40625500 1883.0208 10381.0995 6979.9007 92.0027 -81068.0145 465.1183 0.0000 0.0000 24322.0978 -36944.7747 309.0884 -61266.8724 -36768.9001 310.1198 176.7376 188.7911 351160.2473 3.1396 4.4686 PRESSURE: 40626000 106.445 198.216 -158.006 198.216 -297.344 -157.229 -158.006 -157.229 -180.428 GPRESSURE: 40626000 54.2061 184.617 -67.8232 116.726 -260.78 -152.38 -221.915 19.5383 -120.975 PRESSAVG: 40626000 65.0923 2.89293 -39.9951 2.89293 -28.7045 11.5428 -39.9951 11.5428 -4.41858 GPRESSAVG: 40626000 65.0586 1.9006 -40.4755 1.09488 -28.3799 9.39556 -40.5791 12.124 -4.39105 TIMING: 40626000 CPU: 17960.8, 0.00931328/step Wall: 17960.8, 0.00931328/step, 24.2508 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40626000 1916.2421 10360.6769 6928.4144 73.9036 -81264.9160 535.3440 0.0000 0.0000 24220.7503 -37229.5846 307.8004 -61450.3349 -37042.8594 309.9300 -123.7757 -109.1827 350776.8106 10.6564 10.7625 PRESSURE: 40626500 478.711 -16.8867 -66.4702 -16.8867 173.838 -197.06 -66.4702 -197.06 92.4882 GPRESSURE: 40626500 458.542 32.9834 1.70011 -17.6001 281.692 -142.848 -190.663 -287.994 104.452 PRESSAVG: 40626500 24.3799 68.2882 -2.41982 68.2882 -14.8884 57.0743 -2.41982 57.0743 3.59517 GPRESSAVG: 40626500 22.7047 67.684 -1.1049 69.4904 -12.9436 57.4287 -2.6889 56.4128 2.26805 TIMING: 40626500 CPU: 17965.4, 0.0092614/step Wall: 17965.4, 0.0092614/step, 24.1144 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40626500 1902.4593 10493.7672 6954.8639 93.0744 -81628.5661 697.6123 0.0000 0.0000 24240.8303 -37245.9587 308.0556 -61486.7890 -37071.1786 308.7688 248.3455 281.5619 350394.5401 4.3622 4.0097 LDB: ============= START OF LOAD BALANCING ============== 17967.9 LDB: ============== END OF LOAD BALANCING =============== 17967.9 LDB: =============== DONE WITH MIGRATION ================ 17967.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17968.2 LDB: Largest compute 1140 load 0.040897 is 12.4% of average load 0.330079 LDB: Average compute 0.011236 is 3.4% of average load 0.330079 LDB: TIME 17968.3 LOAD: AVG 0.330079 MAX 0.359488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17968.3 LOAD: AVG 0.330079 MAX 0.359488 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17968.3 LOAD: AVG 0.330079 MAX 0.347903 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17968.3 LDB: =============== DONE WITH MIGRATION ================ 17968.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40627000 -124.188 190.815 -1.89825 190.815 468.691 -322.478 -1.89825 -322.478 -128.435 GPRESSURE: 40627000 -54.1024 258.55 51.6559 -43.7111 464.525 -175.785 123.295 -288.176 -199.36 PRESSAVG: 40627000 21.6506 24.109 -2.33206 24.109 -22.9297 -40.0437 -2.33206 -40.0437 -13.8547 GPRESSAVG: 40627000 22.6488 24.2677 -4.3422 23.3217 -19.7231 -40.6209 -4.31517 -41.6103 -13.7683 TIMING: 40627000 CPU: 17970.1, 0.00935008/step Wall: 17970.1, 0.00935008/step, 24.344 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40627000 1869.9707 10563.0123 6928.3936 102.0402 -81501.3916 691.8026 0.0000 0.0000 24401.6222 -36944.5500 310.0990 -61346.1722 -36776.6397 310.3323 72.0225 70.3542 351398.3744 -5.0446 -3.6142 PRESSURE: 40627500 3.24662 -175.361 84.1802 -175.361 146.461 0.315884 84.1802 0.315884 281.564 GPRESSURE: 40627500 77.6449 26.1766 115.595 -138.257 43.1149 90.5714 53.5402 93.437 322.734 PRESSAVG: 40627500 67.7868 77.9555 -70.217 77.9555 -25.374 4.05953 -70.217 4.05953 8.62086 GPRESSAVG: 40627500 67.8219 77.1332 -71.4131 79.9186 -26.1516 4.12648 -69.6911 2.76761 9.97105 TIMING: 40627500 CPU: 17974.7, 0.00929007/step Wall: 17974.7, 0.00929007/step, 24.1864 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40627500 1874.4542 10536.4167 6897.7975 96.2740 -81335.7499 739.2887 0.0000 0.0000 24269.3434 -36922.1754 308.4180 -61191.5188 -36748.4565 311.1640 143.7570 147.8314 350234.3918 17.0112 17.2138 PRESSURE: 40628000 428.748 177.121 -174.258 177.121 -8.19985 299.41 -174.258 299.41 58.365 GPRESSURE: 40628000 339.462 118.991 -65.7356 117.699 -18.3073 246.568 -360.155 253.005 187.97 PRESSAVG: 40628000 44.1194 30.8324 1.6377 30.8324 -32.9245 -1.98689 1.63771 -1.98689 -4.05907 GPRESSAVG: 40628000 42.5976 30.6081 2.61482 30.3561 -33.3507 -3.80611 1.3446 -1.25257 -1.83442 TIMING: 40628000 CPU: 17979.4, 0.00923777/step Wall: 17979.4, 0.00923777/step, 24.049 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40628000 1866.7081 10315.0207 6861.0447 82.9831 -81062.8610 550.6368 0.0000 0.0000 24556.6555 -36829.8122 312.0692 -61386.4677 -36642.8367 311.6062 159.6376 169.7085 350162.0382 2.3786 2.4708 LDB: ============= START OF LOAD BALANCING ============== 17982.8 LDB: ============== END OF LOAD BALANCING =============== 17982.8 LDB: =============== DONE WITH MIGRATION ================ 17982.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17983.1 LDB: Largest compute 1272 load 0.042388 is 12.9% of average load 0.327850 LDB: Average compute 0.011217 is 3.4% of average load 0.327850 LDB: TIME 17983.1 LOAD: AVG 0.32785 MAX 0.352188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17983.1 LOAD: AVG 0.32785 MAX 0.352188 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17983.1 LOAD: AVG 0.32785 MAX 0.345127 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17983.1 LDB: =============== DONE WITH MIGRATION ================ 17983.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40628500 78.5629 0.867973 -251.899 0.867973 -218.059 150.179 -251.899 150.179 37.2838 GPRESSURE: 40628500 13.4129 32.4962 -326.854 -5.33371 -47.5273 208.853 -297.432 311.907 -47.0508 PRESSAVG: 40628500 -22.1125 0.208937 41.551 0.208938 15.8439 48.6504 41.551 48.6504 -3.44802 GPRESSAVG: 40628500 -21.2846 0.443518 39.8796 1.19205 14.0056 48.6469 41.2457 47.2403 -2.77166 TIMING: 40628500 CPU: 17984, 0.00928788/step Wall: 17984, 0.00928788/step, 24.1782 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40628500 1861.7128 10407.1185 6883.7423 84.0005 -81278.9616 712.3201 0.0000 0.0000 24268.8147 -37061.2527 308.4113 -61330.0674 -36880.0635 310.6889 -34.0706 -27.0551 351179.9263 -3.2389 -3.3502 PRESSURE: 40629000 -772.978 -111.173 -10.0143 -111.173 -612.909 -234.838 -10.0143 -234.838 58.9829 GPRESSURE: 40629000 -820.611 -163.559 -9.739 -106.905 -455.288 -269.023 116.383 -111.383 23.0021 PRESSAVG: 40629000 24.6675 -6.9651 -70.7722 -6.9651 -48.9228 -0.0311745 -70.7722 -0.0311745 0.161341 GPRESSAVG: 40629000 23.192 -6.74754 -69.5014 -5.23375 -48.8341 0.587637 -71.8454 0.484254 0.124197 TIMING: 40629000 CPU: 17988.6, 0.00926467/step Wall: 17988.6, 0.00926467/step, 24.1164 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40629000 1872.3672 10427.8910 6834.6703 97.5797 -81050.9442 398.8522 0.0000 0.0000 24379.3615 -37040.2224 309.8161 -61419.5839 -36856.0279 310.0698 -442.3013 -417.6320 351560.7239 -8.0313 -8.5060 PRESSURE: 40629500 206.174 -249.087 -100.453 -249.087 -39.3195 -196.66 -100.453 -196.66 619.428 GPRESSURE: 40629500 172.546 -101.304 -215.797 -317.536 -28.8119 -28.1595 -144.045 -74.8596 642.355 PRESSAVG: 40629500 1.08919 -57.9591 -26.8473 -57.9591 -22.1564 -66.1281 -26.8473 -66.1281 11.4521 GPRESSAVG: 40629500 2.29673 -58.7749 -29.4327 -58.5312 -23.7909 -63.3471 -26.4974 -64.0398 11.9031 TIMING: 40629500 CPU: 17993.3, 0.00928017/step Wall: 17993.3, 0.00928017/step, 24.1555 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40629500 1874.9336 10384.8220 6921.4933 98.6974 -81448.3838 709.6332 0.0000 0.0000 24488.6198 -36970.1845 311.2046 -61458.8043 -36798.4205 309.8623 262.0942 262.0299 351097.7419 -3.2050 -3.1970 LDB: ============= START OF LOAD BALANCING ============== 17997.6 LDB: ============== END OF LOAD BALANCING =============== 17997.6 LDB: =============== DONE WITH MIGRATION ================ 17997.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17998 LDB: Largest compute 454 load 0.040626 is 12.3% of average load 0.329809 LDB: Average compute 0.011271 is 3.4% of average load 0.329809 LDB: TIME 17998 LOAD: AVG 0.329809 MAX 0.354301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 17998 LOAD: AVG 0.329809 MAX 0.354301 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 17998 LOAD: AVG 0.329809 MAX 0.347669 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 17998 LDB: =============== DONE WITH MIGRATION ================ 17998 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40630000 WRITING COORDINATES TO RESTART FILE AT STEP 40630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40630000 63.6658 76.7585 -228.477 76.7585 -148.206 -475.253 -228.477 -475.253 -170.609 GPRESSURE: 40630000 -87.8466 130.578 -293.88 105.898 50.2279 -365.071 -232.357 -286.484 -162.841 PRESSAVG: 40630000 4.70607 7.78814 -32.4778 7.78814 -26.055 18.2733 -32.4778 18.2733 5.92104 GPRESSAVG: 40630000 4.77695 7.56144 -30.7329 6.74594 -26.1958 19.8483 -32.5102 14.857 4.59951 TIMING: 40630000 CPU: 17997.9, 0.00931728/step Wall: 17997.9, 0.00931728/step, 24.2508 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40630000 1933.1306 10492.1626 6913.3815 93.1191 -81453.2159 622.2241 0.0000 0.0000 24327.2623 -37071.9358 309.1540 -61399.1980 -36887.8224 309.9760 -85.0498 -66.8200 350563.5189 -5.1426 -5.6064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40630000 PRESSURE: 40630500 332.204 189.268 -407.414 189.268 302.926 -332.941 -407.414 -332.941 218.272 GPRESSURE: 40630500 488.183 29.0257 -297.871 346.548 238.009 -296.078 -469.065 -426.588 182.789 PRESSAVG: 40630500 32.8274 52.2242 -12.0701 52.2242 -34.5406 6.66925 -12.0701 6.66925 11.3702 GPRESSAVG: 40630500 33.291 52.3281 -11.1363 52.5765 -35.4075 5.49406 -11.0144 7.26029 11.5524 TIMING: 40630500 CPU: 18002.6, 0.00926679/step Wall: 18002.6, 0.00926679/step, 24.1181 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40630500 1877.5055 10525.0096 6923.7305 92.3819 -81848.0963 854.1184 0.0000 0.0000 24728.3547 -36846.9957 314.2511 -61575.3504 -36669.4451 310.0872 284.4673 302.9935 350318.1272 3.2190 3.1453 PRESSURE: 40631000 -510.962 218.805 39.368 218.805 -215.767 -67.0999 39.368 -67.0999 -460.096 GPRESSURE: 40631000 -283.039 123.203 142.516 302.877 -364.063 -153.213 158.956 -73.7235 -516.163 PRESSAVG: 40631000 6.73151 68.1817 -87.2389 68.1817 -4.16513 -2.2571 -87.2389 -2.2571 14.0309 GPRESSAVG: 40631000 5.48913 69.1222 -86.8758 65.5189 -4.59004 0.386648 -85.6747 -2.45434 13.8613 TIMING: 40631000 CPU: 18007.2, 0.00923425/step Wall: 18007.2, 0.00923425/step, 24.0321 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40631000 1924.4838 10653.0710 6854.6380 86.4940 -81018.8368 449.5147 0.0000 0.0000 24354.5367 -36696.0987 309.5006 -61050.6353 -36520.3530 311.0709 -395.6085 -387.7549 351816.0232 5.5324 4.9201 LDB: ============= START OF LOAD BALANCING ============== 18012.4 LDB: ============== END OF LOAD BALANCING =============== 18012.4 LDB: =============== DONE WITH MIGRATION ================ 18012.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18012.8 LDB: Largest compute 1272 load 0.042202 is 12.8% of average load 0.329786 LDB: Average compute 0.011231 is 3.4% of average load 0.329786 LDB: TIME 18012.8 LOAD: AVG 0.329786 MAX 0.353894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18012.8 LOAD: AVG 0.329786 MAX 0.353894 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18012.8 LOAD: AVG 0.329786 MAX 0.347422 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18012.8 LDB: =============== DONE WITH MIGRATION ================ 18012.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40631500 23.3204 -79.0369 -184.626 -79.0369 -211.354 325.773 -184.626 325.773 -540.143 GPRESSURE: 40631500 -97.1561 -130.819 -111.093 -39.2578 -189.645 142.54 -100.373 234.054 -330.375 PRESSAVG: 40631500 70.5397 20.5858 42.3885 20.5858 -53.9403 48.45 42.3885 48.45 -4.11268 GPRESSAVG: 40631500 69.1597 20.2145 41.4235 21.8452 -54.2718 49.7163 44.7318 47.9275 -4.11463 TIMING: 40631500 CPU: 18011.8, 0.0092614/step Wall: 18011.8, 0.0092614/step, 24.1015 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40631500 1954.7269 10508.6555 6824.0785 83.1582 -81403.4556 756.0019 0.0000 0.0000 24110.1806 -37166.6541 306.3953 -61276.8346 -36988.4520 310.4281 -242.7254 -205.7254 350555.1180 4.1622 3.5911 PRESSURE: 40632000 -125.284 149.161 199.73 149.161 -442.161 -9.65629 199.73 -9.65629 -71.0925 GPRESSURE: 40632000 -74.2539 116.484 72.2919 209.167 -386.589 -63.1046 151.13 95.1129 -84.6278 PRESSAVG: 40632000 -46.7015 31.9648 20.9617 31.9648 18.3283 22.4268 20.9617 22.4268 5.57873 GPRESSAVG: 40632000 -45.7849 33.994 20.5084 30.4422 19.3233 21.0602 19.335 24.3736 5.4215 TIMING: 40632000 CPU: 18016.4, 0.00923642/step Wall: 18016.4, 0.00923642/step, 24.0352 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40632000 1928.9324 10319.5694 6885.2868 87.3530 -81192.6619 436.3140 0.0000 0.0000 24417.5226 -37117.6837 310.3011 -61535.2063 -36936.0031 308.9432 -212.8458 -181.8234 350009.7447 -7.5981 -7.0134 PRESSURE: 40632500 643.417 69.5275 -284.733 69.5275 -193.46 105.702 -284.733 105.702 -523.099 GPRESSURE: 40632500 591.654 47.4443 -221.315 75.2008 -227.33 133.325 -189.318 -12.1404 -425.133 PRESSAVG: 40632500 -2.65147 -11.7536 53.917 -11.7536 -51.6665 21.3341 53.917 21.3341 44.269 GPRESSAVG: 40632500 -2.20613 -12.302 53.6679 -12.3672 -49.6151 20.6196 53.8743 19.8381 44.8497 TIMING: 40632500 CPU: 18021.1, 0.00924648/step Wall: 18021.1, 0.00924648/step, 24.0601 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40632500 1889.1103 10456.5559 6856.4261 92.8368 -81306.3499 687.3855 0.0000 0.0000 24396.6654 -36927.3700 310.0360 -61324.0354 -36755.3203 309.9158 -24.3808 -20.2696 350429.2526 -3.3497 -2.3238 LDB: ============= START OF LOAD BALANCING ============== 18027.2 LDB: ============== END OF LOAD BALANCING =============== 18027.2 LDB: =============== DONE WITH MIGRATION ================ 18027.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18027.6 LDB: Largest compute 3083 load 0.043496 is 13.2% of average load 0.328778 LDB: Average compute 0.011226 is 3.4% of average load 0.328778 LDB: TIME 18027.6 LOAD: AVG 0.328778 MAX 0.354512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18027.6 LOAD: AVG 0.328778 MAX 0.354512 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18027.6 LOAD: AVG 0.328778 MAX 0.345816 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18027.6 LDB: =============== DONE WITH MIGRATION ================ 18027.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40633000 282.96 263.679 -114.7 263.679 385.438 23.3373 -114.7 23.3373 709.086 GPRESSURE: 40633000 412.906 288.506 -91.0228 157.948 356.258 -113.981 -33.1672 137.783 661.033 PRESSAVG: 40633000 22.2122 -16.2127 -2.06055 -16.2127 -52.1142 7.12518 -2.06055 7.12518 9.11794 GPRESSAVG: 40633000 19.9293 -14.208 -2.53332 -14.8489 -52.4789 7.8463 -1.62091 7.02251 9.69911 TIMING: 40633000 CPU: 18025.7, 0.00926764/step Wall: 18025.7, 0.00926764/step, 24.1139 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40633000 1953.4740 10495.6735 6879.4116 72.0445 -81493.3942 885.1577 0.0000 0.0000 24560.8115 -36646.8215 312.1220 -61207.6330 -36471.2254 311.0025 459.1615 476.7322 351313.4812 -6.9280 -7.6168 PRESSURE: 40633500 13.2907 47.0444 126.047 47.0444 80.847 -107.55 126.047 -107.55 -377.852 GPRESSURE: 40633500 -58.1026 43.3617 141.135 13.0139 94.7534 -35.8682 198.345 -96.3924 -330.176 PRESSAVG: 40633500 39.7131 53.7505 24.8063 53.7505 -11.5689 39.1367 24.8063 39.1367 -13.1246 GPRESSAVG: 40633500 39.1009 54.9868 25.3759 54.2319 -10.0827 39.2102 22.7508 39.6185 -14.4048 TIMING: 40633500 CPU: 18030.3, 0.00923737/step Wall: 18030.3, 0.00923737/step, 24.0338 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40633500 1949.3588 10510.5907 6959.8908 94.4193 -81496.5156 561.1589 0.0000 0.0000 24301.2665 -37119.8305 308.8237 -61421.0970 -36939.8264 311.6097 -94.5715 -97.8417 349503.3314 5.0065 4.8712 PRESSURE: 40634000 -392.537 376.135 57.3469 376.135 -272.886 -62.1469 57.3469 -62.1469 273.667 GPRESSURE: 40634000 -368.811 399.352 -27.4112 503.691 -132.9 -137.45 95.6539 -205.289 207.329 PRESSAVG: 40634000 12.8638 23.7425 72.2741 23.7425 -30.9579 -42.5068 72.2741 -42.5068 -17.7837 GPRESSAVG: 40634000 13.597 23.15 72.696 25.5567 -31.5946 -41.733 74.3171 -41.9226 -16.1741 TIMING: 40634000 CPU: 18034.9, 0.00923579/step Wall: 18034.9, 0.00923579/step, 24.0284 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40634000 1909.6250 10427.1576 6920.7419 85.2706 -81245.5426 519.6480 0.0000 0.0000 24485.4559 -36897.6437 311.1644 -61383.0996 -36720.4757 309.9106 -130.5855 -98.1271 351165.1509 -11.9593 -11.3906 PRESSURE: 40634500 392.614 52.7541 1.36235 52.7541 245.619 183.452 1.36235 183.452 -258.339 GPRESSURE: 40634500 379.759 -0.776126 -131.921 -183.508 268.147 193.231 -98.3128 245.64 -162.668 PRESSAVG: 40634500 101.404 -34.2491 66.3478 -34.2491 -52.8728 8.9196 66.3478 8.9196 17.554 GPRESSAVG: 40634500 100.916 -35.4844 68.0376 -34.4262 -51.5435 8.52275 65.4585 9.38687 17.3496 TIMING: 40634500 CPU: 18039.6, 0.00928748/step Wall: 18039.6, 0.00928749/step, 24.1617 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40634500 1943.5690 10357.5666 6823.3883 97.7656 -81151.4961 629.8147 0.0000 0.0000 24450.4508 -36848.9411 310.7195 -61299.3919 -36661.8789 310.6198 126.6313 161.7461 350956.3620 22.0285 22.2406 LDB: ============= START OF LOAD BALANCING ============== 18042 LDB: ============== END OF LOAD BALANCING =============== 18042 LDB: =============== DONE WITH MIGRATION ================ 18042 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18042.4 LDB: Largest compute 3083 load 0.040830 is 12.4% of average load 0.329871 LDB: Average compute 0.011229 is 3.4% of average load 0.329871 LDB: TIME 18042.4 LOAD: AVG 0.329871 MAX 0.35862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18042.4 LOAD: AVG 0.329871 MAX 0.35862 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18042.4 LOAD: AVG 0.329871 MAX 0.347646 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18042.4 LDB: =============== DONE WITH MIGRATION ================ 18042.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40635000 WRITING COORDINATES TO RESTART FILE AT STEP 40635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40635000 556.997 12.2699 -14.7453 12.2699 138.427 -38.2452 -14.7453 -38.2452 -400.82 GPRESSURE: 40635000 390.854 86.3007 26.0783 74.2719 284.187 -13.7011 -2.25033 -112.393 -349.31 PRESSAVG: 40635000 29.221 -24.6814 88.4785 -24.6814 -37.7393 58.5573 88.4785 58.5573 -2.60321 GPRESSAVG: 40635000 30.9923 -26.9387 88.1006 -21.9016 -35.7389 57.4476 89.9429 58.8978 -3.87697 TIMING: 40635000 CPU: 18044.2, 0.009289/step Wall: 18044.2, 0.009289/step, 24.1643 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40635000 1954.5604 10505.4744 6845.0535 87.0795 -81334.7362 577.9289 0.0000 0.0000 24531.4938 -36833.1456 311.7494 -61364.6394 -36656.4362 310.1058 98.2012 108.5771 350199.9829 -3.7072 -2.8745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40635000 PRESSURE: 40635500 177.115 -112.631 157.391 -112.631 23.5057 -70.2878 157.391 -70.2878 108.864 GPRESSURE: 40635500 187.521 -241.043 58.5377 -182.07 69.9987 70.8622 169.269 72.0713 132.491 PRESSAVG: 40635500 -26.3378 27.1507 24.5703 27.1507 0.144139 -20.9951 24.5703 -20.9951 0.517601 GPRESSAVG: 40635500 -26.7109 25.9678 25.2783 25.973 0.855847 -20.4455 24.8355 -20.1562 0.284259 TIMING: 40635500 CPU: 18048.9, 0.0092907/step Wall: 18048.9, 0.0092907/step, 24.1674 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40635500 1932.6260 10406.2405 6860.4247 100.6473 -81585.5816 864.9486 0.0000 0.0000 24385.9088 -37034.7858 309.8993 -61420.6946 -36854.1446 311.3416 103.1616 130.0034 349931.3927 -8.5587 -8.5236 PRESSURE: 40636000 151.193 -122.878 34.7353 -122.878 331.833 419.469 34.7353 419.469 329.831 GPRESSURE: 40636000 214.859 -28.4917 127.592 99.1153 290.923 388.245 69.3829 402.435 407.578 PRESSAVG: 40636000 -5.29486 49.2837 61.9429 49.2837 -13.2038 -12.7163 61.9429 -12.7163 10.6381 GPRESSAVG: 40636000 -6.67121 50.4081 64.6504 49.3951 -13.6645 -12.5685 62.8904 -12.5172 10.0041 TIMING: 40636000 CPU: 18053.5, 0.00926618/step Wall: 18053.5, 0.00926618/step, 24.1024 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40636000 1938.5997 10518.2425 6889.2313 87.9887 -81260.7180 574.6572 0.0000 0.0000 24366.9654 -36885.0331 309.6586 -61251.9985 -36712.5908 311.7478 270.9521 304.4533 349268.9301 -2.6202 -3.4439 LDB: ============= START OF LOAD BALANCING ============== 18056.9 LDB: ============== END OF LOAD BALANCING =============== 18056.9 LDB: =============== DONE WITH MIGRATION ================ 18056.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18057.3 LDB: Largest compute 1272 load 0.040570 is 12.3% of average load 0.330197 LDB: Average compute 0.011272 is 3.4% of average load 0.330197 LDB: TIME 18057.3 LOAD: AVG 0.330197 MAX 0.353257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18057.3 LOAD: AVG 0.330197 MAX 0.353257 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18057.3 LOAD: AVG 0.330197 MAX 0.347701 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18057.3 LDB: =============== DONE WITH MIGRATION ================ 18057.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40636500 212.925 210.089 -105.777 210.089 632.389 -344.072 -105.777 -344.072 -429.289 GPRESSURE: 40636500 264.102 328.624 -175.722 52.0379 496.157 -298.121 -227.629 -494.131 -267.235 PRESSAVG: 40636500 -32.0497 5.92959 46.6798 5.92959 21.5702 25.4473 46.6798 25.4473 19.3611 GPRESSAVG: 40636500 -31.825 6.60623 45.2439 5.68596 22.3829 22.6815 46.4144 27.4179 18.9293 TIMING: 40636500 CPU: 18058.1, 0.00931448/step Wall: 18058.1, 0.00931448/step, 24.2267 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40636500 1930.3397 10486.2542 6938.5398 82.0173 -81822.2844 833.9480 0.0000 0.0000 24305.2860 -37245.8993 308.8747 -61551.1854 -37074.4160 310.1533 138.6751 164.3410 350173.9383 2.9605 3.1624 PRESSURE: 40637000 -145.406 57.9655 211.447 57.9655 -506.26 132.703 211.447 132.703 -112.851 GPRESSURE: 40637000 -249.828 106.66 155.664 164.933 -445.756 157.507 140.092 288.489 -72.8531 PRESSAVG: 40637000 18.485 33.3611 8.7593 33.3611 -41.2917 -27.6502 8.7593 -27.6502 -1.44785 GPRESSAVG: 40637000 16.4735 33.9848 7.71771 35.9326 -40.1209 -27.559 10.3207 -27.7725 -2.89902 TIMING: 40637000 CPU: 18062.8, 0.00933968/step Wall: 18062.8, 0.00933968/step, 24.291 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40637000 1905.4134 10422.1419 6911.1114 101.3068 -81312.2702 561.4134 0.0000 0.0000 24395.3070 -37015.5762 310.0187 -61410.8832 -36827.8997 309.1698 -254.8393 -256.1457 350893.6314 -8.0849 -8.8488 PRESSURE: 40637500 86.2467 112.198 -93.2786 112.198 495.06 -63.0485 -93.2786 -63.0485 76.5599 GPRESSURE: 40637500 62.0278 78.6997 17.678 44.2234 456.253 -41.1178 -134.365 -108.894 128.062 PRESSAVG: 40637500 -7.32864 20.2695 -45.1899 20.2695 29.2852 46.5853 -45.1899 46.5853 9.98545 GPRESSAVG: 40637500 -8.68468 19.0678 -45.3301 21.3136 31.7459 47.9644 -46.7293 45.0662 9.93797 TIMING: 40637500 CPU: 18067.5, 0.00933053/step Wall: 18067.5, 0.00933053/step, 24.2659 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40637500 1860.2986 10380.9963 6898.3685 94.7468 -81332.3792 563.7102 0.0000 0.0000 24467.6551 -37066.6036 310.9381 -61534.2588 -36886.6538 310.7734 219.2887 215.4477 349571.2176 10.6473 10.9997 LDB: ============= START OF LOAD BALANCING ============== 18071.9 LDB: ============== END OF LOAD BALANCING =============== 18071.9 LDB: =============== DONE WITH MIGRATION ================ 18071.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18072.2 LDB: Largest compute 1030 load 0.041900 is 12.7% of average load 0.329947 LDB: Average compute 0.011260 is 3.4% of average load 0.329947 LDB: TIME 18072.3 LOAD: AVG 0.329947 MAX 0.359833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18072.3 LOAD: AVG 0.329947 MAX 0.359833 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18072.3 LOAD: AVG 0.329947 MAX 0.347673 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18072.3 LDB: =============== DONE WITH MIGRATION ================ 18072.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40638000 -106.592 -72.7695 -191.019 -72.7695 -181.189 107.712 -191.019 107.712 -551.313 GPRESSURE: 40638000 -163.239 -118.069 -202.947 -81.8277 -78.9728 54.8529 -83.8335 12.6191 -551.064 PRESSAVG: 40638000 -3.22259 81.6868 -20.6371 81.6868 27.3239 29.849 -20.6371 29.849 -22.6112 GPRESSAVG: 40638000 -2.73905 81.2022 -20.2394 81.9934 25.9707 30.1054 -19.0089 28.3402 -22.7768 TIMING: 40638000 CPU: 18072.2, 0.00944538/step Wall: 18072.2, 0.00944538/step, 24.5632 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40638000 1910.9243 10451.0056 6887.2696 91.4604 -81560.0736 807.8079 0.0000 0.0000 24324.7359 -37086.8699 309.1219 -61411.6058 -36907.1027 310.2163 -279.6981 -264.4254 351007.1342 0.4967 0.1516 PRESSURE: 40638500 272.546 -23.0796 256.698 -23.0796 449.275 -56.5333 256.698 -56.5333 308.367 GPRESSURE: 40638500 392.935 76.7879 116.128 152.374 574.447 -9.10717 230.675 73.4404 110.36 PRESSAVG: 40638500 23.918 62.0329 15.5354 62.0329 0.549085 20.5095 15.5354 20.5095 11.5311 GPRESSAVG: 40638500 23.6523 60.7481 15.2805 63.6711 0.0348251 19.878 15.559 22.6407 11.9673 TIMING: 40638500 CPU: 18076.8, 0.00921809/step Wall: 18076.8, 0.00921809/step, 23.9709 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40638500 1965.3573 10505.7422 6894.0702 93.3659 -81834.7602 832.4579 0.0000 0.0000 24505.0233 -37038.7433 311.4130 -61543.7667 -36857.3943 311.1856 343.3961 359.2472 349422.2375 11.9994 11.8848 PRESSURE: 40639000 -42.4087 455.301 -74.9787 455.301 38.7656 -141.933 -74.9787 -141.933 -690.932 GPRESSURE: 40639000 -81.574 255.977 1.35647 426.908 196.925 -125.911 -112.742 -71.4976 -760.582 PRESSAVG: 40639000 -12.2012 19.7613 2.81583 19.7613 12.9208 23.4957 2.81583 23.4957 11.2989 GPRESSAVG: 40639000 -11.6964 20.4348 1.18916 18.2475 10.7538 24.184 3.73141 23.601 10.4786 TIMING: 40639000 CPU: 18081.5, 0.0092836/step Wall: 18081.5, 0.0092836/step, 24.1399 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40639000 1966.5472 10362.0582 6901.1618 94.4361 -81568.2409 674.6389 0.0000 0.0000 24676.0158 -36893.3830 313.5860 -61569.3988 -36710.6527 312.0180 -231.5251 -215.0771 350334.1772 4.0062 3.1787 LDB: ============= START OF LOAD BALANCING ============== 18086.7 LDB: ============== END OF LOAD BALANCING =============== 18086.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18086.7 LDB: ============= START OF LOAD BALANCING ============== 18087.1 LDB: Largest compute 282 load 0.040884 is 12.4% of average load 0.330340 LDB: Average compute 0.011248 is 3.4% of average load 0.330340 LDB: TIME 18087.1 LOAD: AVG 0.33034 MAX 0.358794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18087.1 LOAD: AVG 0.33034 MAX 0.358794 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18087.1 LOAD: AVG 0.33034 MAX 0.347684 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18087.1 LDB: =============== DONE WITH MIGRATION ================ 18087.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40639500 -252.738 71.686 36.9633 71.686 -152.06 -75.6555 36.9633 -75.6555 194.915 GPRESSURE: 40639500 -97.1609 117.74 11.7809 16.9805 -156.789 8.97986 4.00996 3.81639 95.679 PRESSAVG: 40639500 -39.9527 -31.1952 -27.0114 -31.1952 -8.72055 -1.50717 -27.0114 -1.50717 1.45563 GPRESSAVG: 40639500 -39.6472 -30.5062 -26.8163 -32.2808 -10.0145 -1.3986 -27.108 -4.07672 2.38124 TIMING: 40639500 CPU: 18086.1, 0.0092873/step Wall: 18086.1, 0.0092873/step, 24.1483 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40639500 1953.0476 10481.5299 6899.6305 91.9349 -81266.0182 653.4580 0.0000 0.0000 24407.8526 -36778.5647 310.1782 -61186.4173 -36607.8297 311.5381 -69.9612 -52.7571 350098.9691 -15.7392 -15.7602 PRESSURE: 40640000 59.9023 -145.873 -107.149 -145.873 143.983 -337.209 -107.149 -337.209 91.4555 GPRESSURE: 40640000 63.1691 -140.122 -170.735 42.7664 217.266 -378.803 -247.684 -124.548 70.0658 PRESSAVG: 40640000 -70.5975 -25.441 -48.2775 -25.441 4.06613 38.6399 -48.2775 38.6399 -3.79291 GPRESSAVG: 40640000 -72.1653 -24.377 -48.4175 -25.3115 6.1356 36.7825 -49.5766 39.7968 -5.3373 TIMING: 40640000 CPU: 18090.8, 0.00933123/step Wall: 18090.8, 0.00933123/step, 24.2612 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40640000 1957.8692 10539.8221 6848.9840 88.6376 -81494.6461 730.8620 0.0000 0.0000 24555.5825 -36772.8887 312.0555 -61328.4712 -36592.6565 311.5181 98.4468 116.8336 352040.3366 -23.4414 -23.7890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40640000 WRITING COORDINATES TO DCD FILE AT STEP 40640000 WRITING COORDINATES TO RESTART FILE AT STEP 40640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40640500 232.954 -431.37 26.6425 -431.37 -529.299 -17.0378 26.6425 -17.0378 -311.149 GPRESSURE: 40640500 186.087 -417.114 -29.3084 -359.475 -454.358 -33.3105 43.6461 91.9622 -315.958 PRESSAVG: 40640500 -56.8357 -25.8514 13.4061 -25.8514 14.9313 -0.68465 13.4061 -0.68465 12.133 GPRESSAVG: 40640500 -57.6793 -26.0309 13.6909 -26.0828 15.463 -0.136151 12.8151 -1.62623 13.4633 TIMING: 40640500 CPU: 18095.4, 0.00925622/step Wall: 18095.4, 0.00925622/step, 24.0649 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40640500 1946.0548 10537.1034 6889.3732 91.7214 -81757.6590 824.3675 0.0000 0.0000 24417.4990 -37051.5397 310.3008 -61469.0387 -36884.9205 310.6367 -202.4980 -194.7430 350086.5751 -9.9238 -9.5843 LDB: ============= START OF LOAD BALANCING ============== 18101.5 LDB: ============== END OF LOAD BALANCING =============== 18101.5 LDB: =============== DONE WITH MIGRATION ================ 18101.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18101.9 LDB: Largest compute 1620 load 0.039010 is 11.8% of average load 0.330032 LDB: Average compute 0.011256 is 3.4% of average load 0.330032 LDB: TIME 18101.9 LOAD: AVG 0.330032 MAX 0.354847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18101.9 LOAD: AVG 0.330032 MAX 0.354847 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18101.9 LOAD: AVG 0.330032 MAX 0.347871 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18101.9 LDB: =============== DONE WITH MIGRATION ================ 18101.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40641000 -207.484 -261.652 -234.978 -261.652 242.619 -232.593 -234.978 -232.593 -824.768 GPRESSURE: 40641000 -165.93 -187.284 -393.081 -136.897 167.576 -209.346 28.6907 -149.532 -700.836 PRESSAVG: 40641000 -63.771 -44.6756 19.6462 -44.6756 73.6084 63.4868 19.6462 63.4868 8.10183 GPRESSAVG: 40641000 -62.407 -43.8337 18.0725 -43.1078 73.7107 64.0969 20.7993 65.0098 8.79804 TIMING: 40641000 CPU: 18100, 0.0092671/step Wall: 18100, 0.0092671/step, 24.0919 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40641000 1939.1191 10452.8965 6879.2481 97.8203 -81581.3029 625.4830 0.0000 0.0000 24301.3113 -37285.4246 308.8242 -61586.7359 -37099.7392 309.2571 -263.2112 -233.0635 349465.3422 5.9798 6.7006 PRESSURE: 40641500 -78.8892 -97.1239 273.588 -97.1239 -57.7312 -182.003 273.588 -182.003 -566.323 GPRESSURE: 40641500 6.39871 -144.866 40.1681 4.14015 -71.2507 -119.554 252.656 -249.149 -500.763 PRESSAVG: 40641500 -49.6637 -41.9377 -6.83513 -41.9377 -11.0373 39.0934 -6.83513 39.0934 -23.1732 GPRESSAVG: 40641500 -49.2229 -40.1407 -7.24066 -43.4287 -10.4508 38.6693 -7.11091 39.2368 -23.1147 TIMING: 40641500 CPU: 18104.7, 0.00931356/step Wall: 18104.7, 0.00931356/step, 24.2114 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40641500 1949.4351 10465.6704 6875.3605 101.2986 -81693.9065 766.1041 0.0000 0.0000 24395.4388 -37140.5991 310.0204 -61536.0379 -36970.8189 309.8912 -234.3144 -188.5382 349535.7397 -27.9581 -27.5961 PRESSURE: 40642000 868.56 -260.967 -51.9216 -260.967 281.06 -68.1135 -51.9216 -68.1135 734.727 GPRESSURE: 40642000 834.793 -272.266 -115.467 -201.218 449.325 -250.237 -3.99563 60.3042 620.44 PRESSAVG: 40642000 -34.1142 12.0258 -20.2929 12.0258 35.2244 -51.1048 -20.2929 -51.1048 19.4184 GPRESSAVG: 40642000 -34.3178 11.7717 -20.0497 12.913 35.6049 -49.6395 -18.434 -51.271 19.8994 TIMING: 40642000 CPU: 18109.3, 0.00933213/step Wall: 18109.3, 0.00933213/step, 24.2584 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40642000 1897.0847 10410.2938 6905.6214 72.5642 -81560.2679 822.7404 0.0000 0.0000 24691.3204 -36760.6430 313.7805 -61451.9634 -36578.8709 310.8547 628.1154 634.8528 350137.1655 6.8429 7.0622 PRESSURE: 40642500 -260.563 -9.23542 21.8524 -9.23542 50.419 143.556 21.8524 143.556 -212.874 GPRESSURE: 40642500 -301.547 -80.1354 30.5336 50.6154 78.2625 125.719 -46.9327 47.9807 -54.258 PRESSAVG: 40642500 2.38399 20.9165 12.1726 20.9165 -6.30492 -6.91591 12.1726 -6.91591 0.00766276 GPRESSAVG: 40642500 2.24278 19.8089 10.7118 20.9324 -4.75163 -7.14406 10.8336 -8.05132 -1.28321 TIMING: 40642500 CPU: 18114, 0.00934544/step Wall: 18114, 0.00934544/step, 24.2917 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40642500 1924.7389 10584.0590 6853.0896 87.0188 -81276.7851 606.0521 0.0000 0.0000 24485.2644 -36736.5623 311.1619 -61221.8268 -36556.5342 311.4167 -141.0062 -92.5141 349956.4344 -1.3044 -1.2640 LDB: ============= START OF LOAD BALANCING ============== 18116.5 LDB: ============== END OF LOAD BALANCING =============== 18116.5 LDB: =============== DONE WITH MIGRATION ================ 18116.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18116.9 LDB: Largest compute 1030 load 0.041304 is 12.5% of average load 0.330258 LDB: Average compute 0.011254 is 3.4% of average load 0.330258 LDB: TIME 18116.9 LOAD: AVG 0.330258 MAX 0.353952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18116.9 LOAD: AVG 0.330258 MAX 0.353952 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18116.9 LOAD: AVG 0.330258 MAX 0.34756 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18116.9 LDB: =============== DONE WITH MIGRATION ================ 18116.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40643000 -457.862 140.105 -155.737 140.105 -337.827 44.9944 -155.737 44.9944 -117.182 GPRESSURE: 40643000 -445.068 123.944 -61.334 -90.0131 -106.851 55.5329 -117.507 -66.3433 -261.286 PRESSAVG: 40643000 72.1667 54.9298 37.4151 54.9298 -12.9239 29.5855 37.4151 29.5855 37.788 GPRESSAVG: 40643000 72.3517 56.5052 36.2533 52.7282 -11.36 29.4695 37.5705 29.5886 34.8055 TIMING: 40643000 CPU: 18118.7, 0.00935452/step Wall: 18118.7, 0.00935452/step, 24.3139 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40643000 1912.7420 10292.7430 6887.6736 89.7477 -81375.1588 523.4769 0.0000 0.0000 24521.3448 -37147.4309 311.6204 -61668.7757 -36974.4144 311.2442 -304.2903 -271.0686 350463.5312 32.3436 31.9324 PRESSURE: 40643500 -136.94 102.956 -135.611 102.956 170.06 168.162 -135.611 168.162 4.0626 GPRESSURE: 40643500 -0.777024 83.7067 -144.194 -98.7389 161.887 72.0728 -204.166 20.5883 -43.1223 PRESSAVG: 40643500 5.64179 39.3486 20.1883 39.3486 -28.9406 -39.3747 20.1883 -39.3747 11.7854 GPRESSAVG: 40643500 5.1439 38.3885 19.3868 35.7868 -27.9446 -38.7566 19.9044 -38.1696 12.1496 TIMING: 40643500 CPU: 18123.3, 0.00928068/step Wall: 18123.3, 0.00928068/step, 24.1207 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40643500 1920.1046 10358.3367 6872.6514 89.5323 -81667.7279 800.1776 0.0000 0.0000 24422.5065 -37204.4188 310.3644 -61626.9253 -37027.2153 309.8453 12.3943 39.3292 349919.7910 -3.8378 -3.5504 PRESSURE: 40644000 -388.138 2.57664 123.869 2.57664 -95.5651 -16.5411 123.869 -16.5411 -75.9231 GPRESSURE: 40644000 -270.505 108.403 40.4158 -71.7374 -112.057 -53.911 23.3376 69.7486 -26.5649 PRESSAVG: 40644000 -16.2323 0.196517 9.02634 0.196517 2.66847 -45.8119 9.02634 -45.8119 -8.10349 GPRESSAVG: 40644000 -16.2054 0.450027 8.36368 1.94556 2.516 -45.6436 10.1955 -45.5582 -7.64776 TIMING: 40644000 CPU: 18128, 0.00927647/step Wall: 18128, 0.00927647/step, 24.1085 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40644000 1899.3123 10257.0343 6877.1669 80.6854 -81155.3689 402.1513 0.0000 0.0000 24413.8376 -37225.1812 310.2542 -61639.0188 -37041.7494 309.0550 -186.5419 -136.3754 349103.3106 -7.2224 -7.1124 LDB: ============= START OF LOAD BALANCING ============== 18131.3 LDB: ============== END OF LOAD BALANCING =============== 18131.3 LDB: =============== DONE WITH MIGRATION ================ 18131.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18131.7 LDB: Largest compute 166 load 0.041006 is 12.4% of average load 0.330888 LDB: Average compute 0.011268 is 3.4% of average load 0.330888 LDB: TIME 18131.7 LOAD: AVG 0.330888 MAX 0.357512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18131.7 LOAD: AVG 0.330888 MAX 0.357512 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18131.7 LOAD: AVG 0.330888 MAX 0.348631 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18131.7 LDB: =============== DONE WITH MIGRATION ================ 18131.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40644500 122.579 163.861 -460.254 163.861 265.655 -61.8509 -460.254 -61.8509 69.9116 GPRESSURE: 40644500 33.0934 214.37 -515.734 198.516 346.06 -64.0568 -316.738 84.646 145.109 PRESSAVG: 40644500 -1.86484 8.98324 24.9309 8.98324 -16.6302 6.25175 24.9309 6.25175 9.83245 GPRESSAVG: 40644500 -2.02153 8.08076 26.3175 8.6193 -16.9711 4.89372 24.6811 8.23512 10.3786 TIMING: 40644500 CPU: 18132.6, 0.00925362/step Wall: 18132.6, 0.00925362/step, 24.0478 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40644500 1934.5989 10328.5921 6932.1348 82.3092 -81701.5214 797.0491 0.0000 0.0000 24342.1300 -37284.7072 309.3430 -61626.8372 -37106.3111 310.0602 152.7151 174.7544 350419.6768 -2.8875 -2.8713 WRITING COORDINATES TO DCD FILE AT STEP 40645000 WRITING COORDINATES TO RESTART FILE AT STEP 40645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40645000 -700 197.376 201.116 197.376 -540.657 -239.423 201.116 -239.423 -493.104 GPRESSURE: 40645000 -730.879 108.28 184.523 199.606 -459.742 -112.869 296.659 -127.253 -480.863 PRESSAVG: 40645000 13.3047 49.1574 34.373 49.1574 -34.241 -18.0886 34.373 -18.0886 10.3696 GPRESSAVG: 40645000 11.4091 47.8868 34.0235 48.3904 -35.5466 -19.9092 33.7832 -18.2342 9.38542 TIMING: 40645000 CPU: 18137.3, 0.00945449/step Wall: 18137.3, 0.00945449/step, 24.5685 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40645000 1873.6750 10423.7996 6906.0109 82.5865 -81227.2076 375.7678 0.0000 0.0000 24191.8023 -37373.5655 307.4326 -61565.3678 -37197.0396 308.9940 -577.9204 -557.1613 350561.3732 -3.5222 -4.9174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40645000 PRESSURE: 40645500 -398.802 -0.189416 317.417 -0.189416 -815.877 127.796 317.417 127.796 -321.207 GPRESSURE: 40645500 -427.014 41.859 274.794 -68.6332 -714.194 101.759 440.64 58.6938 -333.902 PRESSAVG: 40645500 -26.4059 26.9512 -3.85707 26.9512 21.843 18.6616 -3.85707 18.6616 -19.4905 GPRESSAVG: 40645500 -26.232 26.8252 -2.13289 27.2713 22.357 18.8126 -5.32788 18.8701 -19.6375 TIMING: 40645500 CPU: 18142, 0.00928684/step Wall: 18142, 0.00928684/step, 24.1316 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40645500 1944.0556 10479.3460 6928.3834 88.4747 -81397.4204 487.8152 0.0000 0.0000 24225.8752 -37243.4703 307.8656 -61469.3455 -37072.6651 309.6997 -511.9618 -491.7034 350608.0246 -8.0178 -7.8375 LDB: ============= START OF LOAD BALANCING ============== 18146.3 LDB: ============== END OF LOAD BALANCING =============== 18146.3 LDB: =============== DONE WITH MIGRATION ================ 18146.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18146.7 LDB: Largest compute 454 load 0.041142 is 12.5% of average load 0.330124 LDB: Average compute 0.011287 is 3.4% of average load 0.330124 LDB: TIME 18146.7 LOAD: AVG 0.330124 MAX 0.3537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18146.7 LOAD: AVG 0.330124 MAX 0.3537 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18146.7 LOAD: AVG 0.330124 MAX 0.347955 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18146.7 LDB: =============== DONE WITH MIGRATION ================ 18146.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40646000 173.744 -120.56 -41.241 -120.56 -129.785 -427.517 -41.241 -427.517 53.9482 GPRESSURE: 40646000 27.4267 -64.2258 85.9179 -150.88 -74.1697 -423.829 -122.204 -200.083 137.591 PRESSAVG: 40646000 -66.7868 37.6725 6.18661 37.6725 37.3382 -52.4553 6.18661 -52.4553 -22.7562 GPRESSAVG: 40646000 -66.9596 36.137 4.94704 37.4648 37.2864 -53.2356 4.61196 -54.1538 -24.3856 TIMING: 40646000 CPU: 18146.6, 0.00930257/step Wall: 18146.6, 0.00930257/step, 24.1712 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40646000 1939.8912 10497.2698 6850.2347 96.4929 -81778.1073 707.6859 0.0000 0.0000 24404.1788 -37282.3541 310.1315 -61686.5329 -37103.3752 310.4119 32.6358 30.2827 349206.3791 -17.4016 -18.0196 PRESSURE: 40646500 255.037 167.208 -225.971 167.208 805.054 695.488 -225.971 695.488 6.21256 GPRESSURE: 40646500 242.08 -2.86473 -298.121 132.889 778.647 636.007 -32.2158 632.929 123.778 PRESSAVG: 40646500 43.041 83.4094 28.6802 83.4094 -12.2005 37.6525 28.6802 37.6525 8.39327 GPRESSAVG: 40646500 42.3936 84.0863 27.2869 81.8497 -12.1407 38.8072 28.7868 39.0194 9.00238 TIMING: 40646500 CPU: 18151.2, 0.00924442/step Wall: 18151.2, 0.00924442/step, 24.0188 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40646500 1902.6202 10332.1282 6937.2628 93.4726 -81438.0087 548.6200 0.0000 0.0000 24644.8636 -36979.0413 313.1901 -61623.9049 -36799.7770 310.7798 355.4345 381.5017 348974.8971 13.0779 13.0851 PRESSURE: 40647000 -232.319 97.2533 -56.7616 97.2533 111.37 -41.3186 -56.7616 -41.3186 26.2838 GPRESSURE: 40647000 -299.76 43.6067 46.8132 195.406 58.9347 34.0218 133.196 -157.373 167.837 PRESSAVG: 40647000 -14.8909 47.1959 -36.6695 47.1959 8.00691 37.2429 -36.6695 37.2429 -7.47166 GPRESSAVG: 40647000 -16.5036 45.3058 -36.5608 47.3997 8.20917 37.7528 -37.3313 36.6663 -5.3662 TIMING: 40647000 CPU: 18155.9, 0.00931627/step Wall: 18155.9, 0.00931627/step, 24.2042 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40647000 1895.5339 10454.8050 6894.3121 79.8970 -81331.2861 490.2720 0.0000 0.0000 24467.0360 -37049.4301 310.9303 -61516.4661 -36864.0330 309.8902 -31.5550 -24.3291 349135.8712 -4.7852 -4.5535 LDB: ============= START OF LOAD BALANCING ============== 18161.1 LDB: ============== END OF LOAD BALANCING =============== 18161.1 LDB: =============== DONE WITH MIGRATION ================ 18161.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18161.5 LDB: Largest compute 1184 load 0.039485 is 12.0% of average load 0.329968 LDB: Average compute 0.011251 is 3.4% of average load 0.329968 LDB: TIME 18161.5 LOAD: AVG 0.329968 MAX 0.353287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18161.5 LOAD: AVG 0.329968 MAX 0.353287 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18161.5 LOAD: AVG 0.329968 MAX 0.347236 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18161.5 LDB: =============== DONE WITH MIGRATION ================ 18161.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40647500 -545.619 306.046 -34.9159 306.046 -144.366 111.282 -34.9159 111.282 -31.3361 GPRESSURE: 40647500 -435.637 235.841 -109.899 236.601 -56.6827 -34.5338 -205.835 -95.4781 -120.092 PRESSAVG: 40647500 -96.1622 49.2417 -34.2102 49.2417 119.33 -19.6712 -34.2102 -19.6712 8.579 GPRESSAVG: 40647500 -95.8591 49.1914 -33.6755 50.6249 117.621 -18.2185 -35.376 -19.0968 8.25881 TIMING: 40647500 CPU: 18160.6, 0.00929494/step Wall: 18160.6, 0.00929494/step, 24.1475 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40647500 1926.9836 10441.5682 6845.3874 85.5629 -81537.1554 787.8050 0.0000 0.0000 24539.5617 -36910.2867 311.8519 -61449.8485 -36719.3966 310.3171 -240.4404 -204.1373 351186.0339 10.5824 10.0068 PRESSURE: 40648000 -81.8062 -8.4454 -78.7581 -8.4454 -205.999 -111.245 -78.7581 -111.245 -464.442 GPRESSURE: 40648000 -212.977 -15.7101 -53.7708 -6.27883 -53.2117 -138.581 6.50827 -167.508 -423.352 PRESSAVG: 40648000 14.5442 55.5871 -21.7467 55.5871 36.1395 -10.214 -21.7467 -10.214 -20.9276 GPRESSAVG: 40648000 13.6722 53.5221 -21.5728 56.8196 35.1345 -8.55298 -21.5974 -9.36842 -21.2127 TIMING: 40648000 CPU: 18165.2, 0.00921471/step Wall: 18165.2, 0.00921471/step, 23.9378 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40648000 1898.4282 10382.3894 6920.1411 100.8469 -81161.1664 505.8886 0.0000 0.0000 24253.0925 -37100.3797 308.2115 -61353.4722 -36920.0381 309.9010 -250.7492 -229.8469 352041.5835 9.9187 9.1980 PRESSURE: 40648500 -88.1463 130.995 -223.283 130.995 -452.227 -61.0287 -223.283 -61.0287 105.059 GPRESSURE: 40648500 -29.3401 35.6585 -211.477 149.316 -485.538 -215.233 -235.835 81.8183 118.455 PRESSAVG: 40648500 -21.6262 73.9511 -36.838 73.9511 15.392 25.7068 -36.838 25.7068 8.66205 GPRESSAVG: 40648500 -20.5196 73.0829 -37.3347 74.0639 11.5828 25.8065 -36.7373 26.4856 8.47666 TIMING: 40648500 CPU: 18169.8, 0.00925227/step Wall: 18169.8, 0.00925227/step, 24.034 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40648500 1935.7570 10416.8351 6932.8261 94.9725 -81434.6546 827.8689 0.0000 0.0000 24396.8720 -36829.5229 310.0386 -61226.3950 -36661.2007 310.2846 -145.1047 -132.1411 351278.4446 0.8093 -0.1534 LDB: ============= START OF LOAD BALANCING ============== 18175.9 LDB: ============== END OF LOAD BALANCING =============== 18175.9 LDB: =============== DONE WITH MIGRATION ================ 18175.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18176.3 LDB: Largest compute 282 load 0.041143 is 12.5% of average load 0.330295 LDB: Average compute 0.011253 is 3.4% of average load 0.330295 LDB: TIME 18176.3 LOAD: AVG 0.330295 MAX 0.355496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18176.3 LOAD: AVG 0.330295 MAX 0.355496 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18176.3 LOAD: AVG 0.330295 MAX 0.347996 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18176.3 LDB: =============== DONE WITH MIGRATION ================ 18176.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40649000 262.006 -207.568 -124.244 -207.568 -153.863 -17.1838 -124.244 -17.1838 2.36607 GPRESSURE: 40649000 247.463 -224.48 -144.298 -238.709 -82.3919 -71.7777 36.3465 -25.1835 26.6145 PRESSAVG: 40649000 -15.2335 -16.3165 -57.0522 -16.3165 -1.57747 0.419575 -57.0522 0.419575 -11.5024 GPRESSAVG: 40649000 -15.7928 -15.6592 -57.6962 -15.7075 -0.599359 -1.5959 -56.0108 1.10437 -10.598 TIMING: 40649000 CPU: 18174.4, 0.00926173/step Wall: 18174.4, 0.00926173/step, 24.0573 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40649000 1909.6956 10328.9946 6932.3405 89.6829 -81442.2036 687.3797 0.0000 0.0000 24572.9930 -36921.1172 312.2768 -61494.1103 -36742.0379 311.0076 36.8361 63.8951 349874.5238 -9.4378 -8.9968 PRESSURE: 40649500 -290.612 33.0329 64.5323 33.0329 195.429 58.3279 64.5323 58.3279 -462.151 GPRESSURE: 40649500 -119.41 157.534 83.0809 146.454 188.541 70.3138 -121.637 89.2126 -547.796 PRESSAVG: 40649500 64.4802 -12.1988 -78.4423 -12.1988 2.38287 -17.5962 -78.4423 -17.5962 -7.40874 GPRESSAVG: 40649500 64.3596 -10.129 -76.9132 -11.3708 1.76389 -18.6657 -78.9676 -17.14 -7.68216 TIMING: 40649500 CPU: 18179, 0.00919812/step Wall: 18179, 0.00919812/step, 23.8908 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40649500 1915.7360 10441.0352 6865.2092 91.4140 -81040.7958 257.0622 0.0000 0.0000 24648.5378 -36821.8015 313.2368 -61470.3393 -36645.1988 311.0041 -185.7777 -159.5549 347571.4553 19.8181 19.4804 WRITING COORDINATES TO DCD FILE AT STEP 40650000 WRITING COORDINATES TO RESTART FILE AT STEP 40650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40650000 -225.043 -344.718 56.5703 -344.718 -706.102 77.3744 56.5703 77.3744 250.523 GPRESSURE: 40650000 -94.3021 -237.294 123.182 -254.591 -668.348 87.0769 126.978 123.236 46.634 PRESSAVG: 40650000 44.9059 32.5414 -22.8637 32.5414 -11.6455 30.8203 -22.8637 30.8203 -18.8197 GPRESSAVG: 40650000 44.027 30.6497 -22.9431 32.3877 -13.7895 32.2947 -21.6804 29.7658 -18.4815 TIMING: 40650000 CPU: 18183.6, 0.00926503/step Wall: 18183.6, 0.00926503/step, 24.0633 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40650000 1937.0254 10435.0310 6930.1501 88.5060 -81281.6251 466.5966 0.0000 0.0000 24439.4079 -36984.9082 310.5792 -61424.3161 -36806.2236 311.6042 -226.8739 -238.6719 350145.5077 4.8135 3.9187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40650000 PRESSURE: 40650500 -543.219 -35.9562 194.639 -35.9562 -538.039 -230.302 194.639 -230.302 -523.092 GPRESSURE: 40650500 -382.364 57.446 253.315 86.9658 -643.85 -390.923 393.084 -123.133 -532.125 PRESSAVG: 40650500 56.9035 39.4086 59.7526 39.4086 -14.3626 47.5007 59.7526 47.5007 10.8337 GPRESSAVG: 40650500 56.9305 39.8244 60.5126 39.9316 -12.9455 48.2831 58.5711 48.2718 11.0642 TIMING: 40650500 CPU: 18188.3, 0.00933906/step Wall: 18188.3, 0.00933906/step, 24.2543 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40650500 1930.8748 10555.5352 6894.8938 92.9312 -81357.1992 445.1086 0.0000 0.0000 24427.2468 -37010.6087 310.4246 -61437.8555 -36830.3143 311.3184 -534.7833 -519.4463 350687.7102 17.7915 18.3497 LDB: ============= START OF LOAD BALANCING ============== 18190.8 LDB: ============== END OF LOAD BALANCING =============== 18190.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18190.8 LDB: ============= START OF LOAD BALANCING ============== 18191.2 LDB: Largest compute 1184 load 0.042885 is 13.0% of average load 0.329595 LDB: Average compute 0.011276 is 3.4% of average load 0.329595 LDB: TIME 18191.2 LOAD: AVG 0.329595 MAX 0.359904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18191.2 LOAD: AVG 0.329595 MAX 0.359904 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18191.2 LOAD: AVG 0.329595 MAX 0.347067 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18191.2 LDB: =============== DONE WITH MIGRATION ================ 18191.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40651000 92.0669 76.4425 -24.9997 76.4425 262.706 -169.253 -24.9997 -169.253 283.064 GPRESSURE: 40651000 137.816 87.0797 91.3967 138.597 142.899 -215.747 98.4612 -87.8844 435.383 PRESSAVG: 40651000 -15.9437 20.0462 41.9793 20.0462 -57.2173 35.6827 41.9793 35.6827 12.8659 GPRESSAVG: 40651000 -17.4001 20.6711 41.6405 19.5185 -56.3115 36.5046 42.1046 36.1129 13.6952 TIMING: 40651000 CPU: 18193, 0.00928722/step Wall: 18193, 0.00928722/step, 24.1184 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40651000 1924.0460 10482.3031 6886.3399 80.1912 -81120.3420 462.3609 0.0000 0.0000 24363.5777 -36921.5233 309.6155 -61285.1010 -36745.6547 310.8568 212.6123 238.6994 349683.4234 -20.0983 -20.0055 PRESSURE: 40651500 248.57 84.2917 -330.355 84.2917 -134.101 223.104 -330.355 223.104 -36.9616 GPRESSURE: 40651500 337.794 214.982 -369.133 37.3071 -113.602 190.439 -203.104 263.221 -110.663 PRESSAVG: 40651500 27.48 -4.32735 52.6058 -4.32735 -17.478 21.5398 52.6058 21.5398 -0.700953 GPRESSAVG: 40651500 29.0905 -4.02164 53.8172 -2.59587 -18.6325 21.4804 52.7365 21.0523 -0.361195 TIMING: 40651500 CPU: 18197.6, 0.00929215/step Wall: 18197.6, 0.00929215/step, 24.1299 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40651500 1868.8451 10564.4477 6931.6074 90.1777 -81070.5053 498.8171 0.0000 0.0000 24607.7759 -36508.8344 312.7188 -61116.6103 -36325.0263 312.7028 25.8358 37.8427 351590.0751 3.1003 3.3656 PRESSURE: 40652000 371.978 253.49 482.833 253.49 216.069 -225.05 482.833 -225.05 -398.147 GPRESSURE: 40652000 405.94 273.382 454.464 70.2006 256.769 -112.892 454.149 -154.614 -495.031 PRESSAVG: 40652000 25.6442 49.0671 5.17618 49.0671 -28.1187 45.64 5.17618 45.64 3.94887 GPRESSAVG: 40652000 24.1975 49.3761 4.99301 48.4159 -29.7109 44.1743 5.02871 44.455 4.72608 TIMING: 40652000 CPU: 18202.3, 0.00928857/step Wall: 18202.3, 0.00928857/step, 24.1193 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40652000 1864.2285 10409.8880 6858.3432 97.6172 -81400.2337 767.5910 0.0000 0.0000 24514.6459 -36887.9201 311.5353 -61402.5659 -36704.4355 312.2181 63.3002 55.8929 350069.0304 0.4915 -0.2625 LDB: ============= START OF LOAD BALANCING ============== 18205.6 LDB: ============== END OF LOAD BALANCING =============== 18205.6 LDB: =============== DONE WITH MIGRATION ================ 18205.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18206 LDB: Largest compute 1536 load 0.042314 is 12.8% of average load 0.329417 LDB: Average compute 0.011255 is 3.4% of average load 0.329417 LDB: TIME 18206 LOAD: AVG 0.329417 MAX 0.361326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18206 LOAD: AVG 0.329417 MAX 0.361326 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18206 LOAD: AVG 0.329417 MAX 0.346338 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18206 LDB: =============== DONE WITH MIGRATION ================ 18206 Info: useSync: 1 useProxySync: 0 PRESSURE: 40652500 -446.68 -41.7504 178.07 -41.7504 -22.8925 386.564 178.07 386.564 420.925 GPRESSURE: 40652500 -341.739 5.55543 219.75 113.154 -129.742 370.18 224.455 319.182 501.897 PRESSAVG: 40652500 0.370941 -49.2056 -0.247735 -49.2056 6.24236 0.0101322 -0.247735 0.0101322 -52.7768 GPRESSAVG: 40652500 1.72484 -51.248 0.548778 -46.2374 7.21893 1.16389 -1.43485 -2.35665 -53.9478 TIMING: 40652500 CPU: 18206.9, 0.00924595/step Wall: 18206.9, 0.00924595/step, 24.0074 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40652500 1883.3911 10517.9536 6892.8373 80.8746 -81599.9712 785.2876 0.0000 0.0000 24425.7781 -37013.8488 310.4060 -61439.6269 -36843.7451 310.9569 -16.2156 10.1386 351317.3397 -15.3878 -15.0014 PRESSURE: 40653000 -217.67 192.513 -290.078 192.513 280.212 -184.238 -290.078 -184.238 604.322 GPRESSURE: 40653000 -49.4902 52.7695 -479.152 140.651 240.784 -108.596 -321.266 -58.3693 493.168 PRESSAVG: 40653000 -7.72508 -23.7751 4.96985 -23.7751 19.372 16.1498 4.96985 16.1498 -13.491 GPRESSAVG: 40653000 -6.74162 -23.6647 4.35657 -23.0734 21.3617 17.2353 3.77023 17.6047 -13.8607 TIMING: 40653000 CPU: 18211.5, 0.00925684/step Wall: 18211.5, 0.00925684/step, 24.0343 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40653000 1947.2250 10492.3434 6887.3643 99.4176 -81603.3465 619.5936 0.0000 0.0000 24407.3325 -37150.0702 310.1716 -61557.4026 -36974.9251 310.9386 222.2880 228.1538 349132.4541 -0.6147 0.2531 PRESSURE: 40653500 -254.548 -37.8244 374.675 -37.8244 52.2205 165.192 374.675 165.192 19.573 GPRESSURE: 40653500 -172.879 -73.1771 273.721 -34.6036 85.4681 100.719 307.242 52.2846 43.2734 PRESSAVG: 40653500 -30.8743 -12.5192 6.68245 -12.5192 5.61505 -58.2875 6.68245 -58.2875 -17.7772 GPRESSAVG: 40653500 -32.2189 -11.4142 7.06271 -12.9886 3.55753 -58.7643 7.29962 -59.653 -18.8662 TIMING: 40653500 CPU: 18216.1, 0.00924922/step Wall: 18216.1, 0.00924922/step, 24.0133 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40653500 1901.2608 10350.8766 6875.3777 97.9582 -81674.5531 753.5749 0.0000 0.0000 24675.4305 -37020.0745 313.5786 -61695.5050 -36827.1421 309.6948 -60.9180 -14.7124 350246.0402 -14.3455 -15.8425 LDB: ============= START OF LOAD BALANCING ============== 18220.5 LDB: ============== END OF LOAD BALANCING =============== 18220.5 LDB: =============== DONE WITH MIGRATION ================ 18220.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18220.8 LDB: Largest compute 282 load 0.041044 is 12.5% of average load 0.329041 LDB: Average compute 0.011265 is 3.4% of average load 0.329041 LDB: TIME 18220.8 LOAD: AVG 0.329041 MAX 0.365654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18220.8 LOAD: AVG 0.329041 MAX 0.365654 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18220.8 LOAD: AVG 0.329041 MAX 0.346547 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18220.8 LDB: =============== DONE WITH MIGRATION ================ 18220.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40654000 -79.1792 74.2798 -228.698 74.2798 11.1999 238.693 -228.698 238.693 -247.145 GPRESSURE: 40654000 -81.9933 70.7203 -312.943 -114.785 97.4312 203.002 -150.971 -15.872 -324.272 PRESSAVG: 40654000 38.0433 -1.74077 23.0333 -1.74077 38.8733 64.3138 23.0333 64.3138 -3.13623 GPRESSAVG: 40654000 38.6382 -3.85925 23.0923 -2.56466 38.677 64.2373 22.1787 65.7777 -2.44267 TIMING: 40654000 CPU: 18220.8, 0.00932594/step Wall: 18220.8, 0.00932594/step, 24.2112 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40654000 1887.1775 10420.2584 6910.0111 95.5138 -81389.8062 536.7347 0.0000 0.0000 24455.3715 -37084.7391 310.7820 -61540.1106 -36905.7988 309.9588 -105.0415 -102.9448 349931.5766 24.5935 24.9575 PRESSURE: 40654500 314.643 -4.51418 18.3983 -4.51418 -128.343 -129.662 18.3983 -129.662 -494.697 GPRESSURE: 40654500 248.184 -33.2467 -134.943 -108.489 -20.399 -228.529 -33.9316 22.5486 -462.94 PRESSAVG: 40654500 -22.585 -18.6202 -30.7125 -18.6202 -5.25848 -12.4082 -30.7125 -12.4082 -23.4942 GPRESSAVG: 40654500 -22.45 -18.6444 -30.456 -19.4927 -6.4083 -11.6458 -30.1336 -11.8523 -22.0841 TIMING: 40654500 CPU: 18225.4, 0.00921372/step Wall: 18225.4, 0.00921372/step, 23.9186 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40654500 1889.4300 10482.3566 6878.5222 103.8654 -81482.7033 598.9148 0.0000 0.0000 24556.7518 -36972.8625 312.0704 -61529.6144 -36799.7870 310.4342 -102.7991 -78.3851 350341.4843 -17.1126 -16.9808 WRITING COORDINATES TO DCD FILE AT STEP 40655000 WRITING COORDINATES TO RESTART FILE AT STEP 40655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40655000 58.9913 191.077 -174.924 191.077 -12.8833 85.1944 -174.924 85.1944 417.204 GPRESSURE: 40655000 65.1335 184.929 -69.2989 218.903 13.7061 234.981 -321.691 41.5577 481.848 PRESSAVG: 40655000 -17.9732 -0.341138 3.21298 -0.341138 34.0568 -7.83129 3.21298 -7.83129 -14.8422 GPRESSAVG: 40655000 -18.7443 -1.59026 2.8502 1.54758 33.7938 -7.6352 3.46662 -9.56848 -14.768 TIMING: 40655000 CPU: 18230, 0.00926778/step Wall: 18230, 0.00926777/step, 24.0576 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40655000 1880.1017 10532.8409 6932.6773 86.5741 -81219.9464 674.9416 0.0000 0.0000 24345.9708 -36766.8400 309.3918 -61112.8109 -36588.1494 311.3879 154.4373 186.8959 350969.6826 0.4138 0.0939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40655000 LDB: ============= START OF LOAD BALANCING ============== 18235.2 LDB: ============== END OF LOAD BALANCING =============== 18235.2 LDB: =============== DONE WITH MIGRATION ================ 18235.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18235.6 LDB: Largest compute 1536 load 0.040294 is 12.2% of average load 0.328947 LDB: Average compute 0.011215 is 3.4% of average load 0.328947 LDB: TIME 18235.6 LOAD: AVG 0.328947 MAX 0.35664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18235.6 LOAD: AVG 0.328947 MAX 0.35664 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18235.6 LOAD: AVG 0.328947 MAX 0.346573 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18235.6 LDB: =============== DONE WITH MIGRATION ================ 18235.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40655500 63.6009 83.4062 -7.44299 83.4062 29.2755 -227.845 -7.44299 -227.845 213.879 GPRESSURE: 40655500 263.927 68.5043 153.044 1.18599 31.1505 -88.381 -139.569 -104.416 90.0498 PRESSAVG: 40655500 10.8397 -12.5735 -21.5923 -12.5735 -24.0947 15.7768 -21.5923 15.7768 30.0496 GPRESSAVG: 40655500 10.5782 -12.5289 -20.974 -8.78663 -25.1299 14.8305 -20.6844 15.909 30.3793 TIMING: 40655500 CPU: 18234.6, 0.00922715/step Wall: 18234.6, 0.00922715/step, 23.9509 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40655500 1882.4787 10359.7918 6843.4560 90.8505 -81442.7372 701.3097 0.0000 0.0000 24601.8751 -36962.9754 312.6438 -61564.8506 -36781.7877 310.5181 102.2519 128.3756 350380.0632 5.5982 5.2759 PRESSURE: 40656000 137.371 173.228 -41.2471 173.228 354.252 -113.002 -41.2471 -113.002 -369.391 GPRESSURE: 40656000 308.26 200.442 -99.2582 141.09 366.668 -83.0492 -67.5046 267.239 -453.811 PRESSAVG: 40656000 -75.2086 -46.614 -5.17395 -46.614 -12.9433 -14.3471 -5.17395 -14.3471 -7.24285 GPRESSAVG: 40656000 -75.4135 -45.1316 -6.87177 -47.7524 -14.0802 -12.2462 -4.19062 -13.7672 -6.27751 TIMING: 40656000 CPU: 18239.3, 0.00925576/step Wall: 18239.3, 0.00925576/step, 24.0238 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40656000 1904.2328 10364.0582 6923.5778 100.3561 -81305.3481 678.2038 0.0000 0.0000 24391.0466 -36943.8727 309.9646 -61334.9193 -36764.5238 310.8585 40.7440 73.7058 350781.2507 -31.7983 -31.9237 PRESSURE: 40656500 -311.174 228.346 -9.40124 228.346 151.651 -105.067 -9.40124 -105.067 -592.741 GPRESSURE: 40656500 -276.617 123.477 176.689 90.3772 65.5659 -210.923 -72.0847 -202.321 -511.736 PRESSAVG: 40656500 1.21893 3.41404 -46.8715 3.41404 -34.6218 -29.119 -46.8715 -29.119 -6.88887 GPRESSAVG: 40656500 -0.135223 2.78095 -43.9851 3.55206 -35.2781 -28.9622 -48.2682 -29.3334 -6.69594 TIMING: 40656500 CPU: 18243.9, 0.00926357/step Wall: 18243.9, 0.00926357/step, 24.0428 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40656500 1927.3666 10621.1944 6933.0858 91.1640 -81439.3466 689.8925 0.0000 0.0000 24527.7024 -36648.9408 311.7012 -61176.6432 -36481.7007 311.5972 -250.7548 -240.9289 351215.5304 -13.4306 -14.0364 LDB: ============= START OF LOAD BALANCING ============== 18250.1 LDB: ============== END OF LOAD BALANCING =============== 18250.1 LDB: =============== DONE WITH MIGRATION ================ 18250.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18250.4 LDB: Largest compute 1184 load 0.040357 is 12.2% of average load 0.330305 LDB: Average compute 0.011263 is 3.4% of average load 0.330305 LDB: TIME 18250.4 LOAD: AVG 0.330305 MAX 0.353862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18250.5 LOAD: AVG 0.330305 MAX 0.353862 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18250.5 LOAD: AVG 0.330305 MAX 0.347806 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18250.5 LDB: =============== DONE WITH MIGRATION ================ 18250.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40657000 -45.1406 34.6599 221.098 34.6599 568.636 297.347 221.098 297.347 269.622 GPRESSURE: 40657000 169.243 232.016 113.442 189.996 376.803 218.864 412.166 178.461 316.68 PRESSAVG: 40657000 -2.85004 57.2874 -31.1774 57.2874 -74.3525 11.4619 -31.1774 11.4619 -29.3586 GPRESSAVG: 40657000 -1.41467 58.0669 -33.406 57.2647 -73.0799 11.0622 -30.3745 13.4594 -30.3725 TIMING: 40657000 CPU: 18248.6, 0.00929555/step Wall: 18248.6, 0.00929555/step, 24.1245 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40657000 1891.9012 10498.9020 6838.2240 88.1483 -81276.8806 703.7621 0.0000 0.0000 24478.3819 -36777.5610 311.0745 -61255.9429 -36608.2439 310.8916 264.3725 287.5754 349319.6909 -35.5204 -34.9557 PRESSURE: 40657500 410.518 169.265 -181.153 169.265 154.242 -240.847 -181.153 -240.847 -465 GPRESSURE: 40657500 387.138 149.8 -318.657 155.115 218.904 -341.124 49.8153 -143.573 -407.877 PRESSAVG: 40657500 -3.03476 98.6682 54.6348 98.6682 6.13958 39.9537 54.6348 39.9537 -1.05074 GPRESSAVG: 40657500 -2.96192 98.68 56.2782 98.9354 7.69655 40.5675 54.402 37.8921 -1.77559 TIMING: 40657500 CPU: 18253.2, 0.0093067/step Wall: 18253.2, 0.0093067/step, 24.1522 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40657500 1902.7092 10450.4747 6874.8641 85.5134 -81430.0404 641.6246 0.0000 0.0000 24553.7677 -36921.0867 312.0325 -61474.8544 -36744.9146 311.1339 33.2533 66.0552 349803.1120 0.6847 0.9863 PRESSURE: 40658000 699.185 120.439 -73.0693 120.439 285.975 311.686 -73.0693 311.686 379.526 GPRESSURE: 40658000 714.78 80.1705 -122.621 205.494 278.026 295.685 -91.459 400.649 387.014 PRESSAVG: 40658000 43.2404 23.1577 -22.8191 23.1577 -8.48306 -28.2419 -22.8191 -28.2419 14.6841 GPRESSAVG: 40658000 43.0634 24.435 -23.2349 23.9296 -8.78314 -27.7719 -22.5851 -25.6825 14.3936 TIMING: 40658000 CPU: 18257.8, 0.00927925/step Wall: 18257.8, 0.00927925/step, 24.0796 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40658000 1865.3273 10447.3015 6867.3260 86.9192 -81540.1141 681.9831 0.0000 0.0000 24429.2398 -37162.0171 310.4500 -61591.2569 -36972.2673 310.8617 454.8954 459.9402 349722.8238 16.4805 16.2246 PRESSURE: 40658500 -210.24 12.1053 -367.434 12.1053 2.74155 167.207 -367.434 167.207 87.9392 GPRESSURE: 40658500 -199.241 -42.568 -255.961 73.751 190.471 -12.3696 -356.618 451.195 12.7788 PRESSAVG: 40658500 -44.8953 41.9778 -2.00906 41.9778 -37.3782 -68.5776 -2.00906 -68.5776 2.93696 GPRESSAVG: 40658500 -45.9451 40.5588 -3.99184 40.6585 -36.6895 -69.107 -0.469974 -69.004 2.841 TIMING: 40658500 CPU: 18262.5, 0.00930472/step Wall: 18262.5, 0.00930472/step, 24.1445 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40658500 1979.1705 10401.9927 6900.0339 91.0439 -81791.3143 656.8058 0.0000 0.0000 24492.5396 -37269.7279 311.2544 -61762.2675 -37092.7365 310.2226 -39.8531 1.3362 348310.7571 -26.4455 -26.5979 LDB: ============= START OF LOAD BALANCING ============== 18265 LDB: ============== END OF LOAD BALANCING =============== 18265 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18265 LDB: ============= START OF LOAD BALANCING ============== 18265.3 LDB: Largest compute 3084 load 0.042613 is 12.9% of average load 0.329874 LDB: Average compute 0.011300 is 3.4% of average load 0.329874 LDB: TIME 18265.3 LOAD: AVG 0.329874 MAX 0.357653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18265.3 LOAD: AVG 0.329874 MAX 0.357653 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18265.3 LOAD: AVG 0.329874 MAX 0.347608 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18265.3 LDB: =============== DONE WITH MIGRATION ================ 18265.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40659000 471.717 -106.981 -289.325 -106.981 144.551 -336.19 -289.325 -336.19 -58.7768 GPRESSURE: 40659000 286.211 -195.265 -293.627 42.8964 243.668 -322.684 -204.736 -197.076 63.832 PRESSAVG: 40659000 28.3505 46.1718 34.805 46.1718 69.237 -34.8075 34.805 -34.8075 22.9685 GPRESSAVG: 40659000 27.7721 45.7818 36.3151 47.4796 68.8872 -32.2357 35.2465 -37.141 24.2573 TIMING: 40659000 CPU: 18267.2, 0.00930547/step Wall: 18267.2, 0.00930547/step, 24.1451 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40659000 1891.4554 10452.3963 6913.7171 81.7933 -81714.0785 718.6077 0.0000 0.0000 24220.0283 -37436.0805 307.7913 -61656.1088 -37262.2720 309.7401 185.8303 197.9039 350089.6902 40.1853 40.3055 PRESSURE: 40659500 -250.656 55.2156 -145.905 55.2156 -149.073 256.403 -145.905 256.403 -759.027 GPRESSURE: 40659500 -219.399 173.616 -205.183 -93.5024 -115.685 311.546 -212.987 -38.3301 -785.754 PRESSAVG: 40659500 31.7157 -7.19931 -49.2488 -7.19931 -62.2018 -18.9164 -49.2488 -18.9164 4.80264 GPRESSAVG: 40659500 33.0544 -8.6364 -48.4619 -5.34848 -63.3308 -20.1586 -51.4739 -18.3761 3.10352 TIMING: 40659500 CPU: 18271.8, 0.00929363/step Wall: 18271.8, 0.00929363/step, 24.1131 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40659500 1887.7645 10511.4618 6880.8160 95.2000 -81588.5223 586.6526 0.0000 0.0000 24346.3283 -37280.2990 309.3963 -61626.6274 -37097.4248 309.5752 -386.2520 -373.6129 350476.4974 -8.5611 -9.0576 WRITING COORDINATES TO DCD FILE AT STEP 40660000 WRITING COORDINATES TO RESTART FILE AT STEP 40660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40660000 55.544 259.839 -29.8341 259.839 -666.901 6.20828 -29.8341 6.20828 -207.988 GPRESSURE: 40660000 -1.17705 180.198 -4.31212 169.868 -640.212 -134.339 -2.65784 79.4305 -117.534 PRESSAVG: 40660000 12.7521 39.531 -57.3493 39.531 21.9026 20.1659 -57.3493 20.1659 10.1348 GPRESSAVG: 40660000 13.0075 39.8953 -57.9633 37.7556 20.5344 20.5886 -56.1312 21.7479 11.6443 TIMING: 40660000 CPU: 18276.5, 0.00931345/step Wall: 18276.5, 0.00931345/step, 24.1632 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40660000 1926.7198 10384.8189 6888.6849 88.8190 -81543.8596 624.5305 0.0000 0.0000 24296.7774 -37333.5091 308.7666 -61630.2865 -37154.0938 309.0059 -273.1150 -252.9745 351334.8829 14.9298 15.0621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40660000 LDB: ============= START OF LOAD BALANCING ============== 18279.9 LDB: ============== END OF LOAD BALANCING =============== 18279.9 LDB: =============== DONE WITH MIGRATION ================ 18279.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18280.2 LDB: Largest compute 454 load 0.041126 is 12.5% of average load 0.328784 LDB: Average compute 0.011245 is 3.4% of average load 0.328784 LDB: TIME 18280.2 LOAD: AVG 0.328784 MAX 0.355758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18280.2 LOAD: AVG 0.328784 MAX 0.355758 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18280.2 LOAD: AVG 0.328784 MAX 0.346478 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18280.2 LDB: =============== DONE WITH MIGRATION ================ 18280.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40660500 381.445 -286.657 182.141 -286.657 371.901 -285.465 182.141 -285.465 -262.233 GPRESSURE: 40660500 498.692 -273.948 130.709 -184.998 147.812 -424.855 69.4789 -48.5886 -71.4437 PRESSAVG: 40660500 -70.3186 58.4931 12.369 58.4931 50.9543 31.2081 12.369 31.2081 6.22137 GPRESSAVG: 40660500 -70.3989 58.7545 13.1631 60.3712 51.9682 31.3043 12.0874 30.3731 5.64858 TIMING: 40660500 CPU: 18281.1, 0.00937482/step Wall: 18281.1, 0.00937482/step, 24.3211 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40660500 1870.2371 10280.8255 6930.0101 81.7212 -81467.8277 625.6748 0.0000 0.0000 24313.3986 -37365.9605 308.9778 -61679.3591 -37194.0989 309.5491 163.7043 191.6868 349186.8578 -4.3809 -4.2607 PRESSURE: 40661000 -346.917 508.856 -267.258 508.856 -289.638 200.377 -267.258 200.377 181.089 GPRESSURE: 40661000 -179.58 404.094 -123.409 504.82 -367.429 59.5681 -306.254 74.6892 110.72 PRESSAVG: 40661000 -27.6095 55.845 37.9696 55.845 -30.6016 -23.9898 37.9696 -23.9898 -15.1388 GPRESSAVG: 40661000 -26.7194 56.8596 37.3111 53.3289 -31.3913 -25.2414 37.5116 -23.8161 -14.5008 TIMING: 40661000 CPU: 18285.8, 0.00933011/step Wall: 18285.8, 0.00933011/step, 24.2039 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40661000 1881.2634 10483.2841 6874.5112 96.2846 -81429.2239 520.6507 0.0000 0.0000 24238.9933 -37334.2368 308.0323 -61573.2300 -37159.2862 309.2096 -151.8220 -145.4296 349076.7916 -24.4500 -24.2038 PRESSURE: 40661500 259.213 18.5007 88.9549 18.5007 32.3418 -58.0451 88.9549 -58.0451 135.825 GPRESSURE: 40661500 236.285 -151.772 80.9431 93.8614 40.769 -121.143 90.3602 -162.912 255.441 PRESSAVG: 40661500 11.6239 52.506 -26.7964 52.506 -5.51235 -11.1059 -26.7964 -11.1059 -0.222323 GPRESSAVG: 40661500 14.3396 53.8531 -26.7956 53.7247 -5.77374 -10.1128 -25.718 -10.2673 0.323534 TIMING: 40661500 CPU: 18290.4, 0.00925537/step Wall: 18290.4, 0.00925537/step, 24.0087 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40661500 1894.3746 10418.9700 6871.7779 103.1793 -81515.0546 553.3053 0.0000 0.0000 24364.5589 -37308.8886 309.6280 -61673.4475 -37140.0024 309.5221 142.4601 177.4981 348474.5540 1.9631 2.9631 LDB: ============= START OF LOAD BALANCING ============== 18294.8 LDB: ============== END OF LOAD BALANCING =============== 18294.8 LDB: =============== DONE WITH MIGRATION ================ 18294.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18295.1 LDB: Largest compute 832 load 0.040744 is 12.3% of average load 0.330092 LDB: Average compute 0.011286 is 3.4% of average load 0.330092 LDB: TIME 18295.1 LOAD: AVG 0.330092 MAX 0.363964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18295.1 LOAD: AVG 0.330092 MAX 0.363964 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18295.1 LOAD: AVG 0.330092 MAX 0.347955 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18295.1 LDB: =============== DONE WITH MIGRATION ================ 18295.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40662000 280.939 144.276 -213.349 144.276 609.054 -29.5171 -213.349 -29.5171 -24.4173 GPRESSURE: 40662000 310.079 56.5062 -141.777 -15.9684 576.127 18.2139 -161.078 -71.352 66.7378 PRESSAVG: 40662000 -6.26464 2.01048 11.2798 2.01048 -39.684 -39.8881 11.2798 -39.8881 -18.8147 GPRESSAVG: 40662000 -8.90384 1.35481 10.974 4.32541 -40.2336 -40.7398 11.139 -39.9954 -20.1768 TIMING: 40662000 CPU: 18295.1, 0.00936389/step Wall: 18295.1, 0.00936389/step, 24.2889 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40662000 1895.7971 10464.2740 6854.0200 92.7722 -81490.1237 710.0471 0.0000 0.0000 24300.9989 -37172.2144 308.8203 -61473.2133 -37001.5863 309.5093 288.5251 317.6481 347462.2950 -21.5878 -23.1048 PRESSURE: 40662500 -556.696 244.988 -11.3106 244.988 -175.407 -143.649 -11.3106 -143.649 161.257 GPRESSURE: 40662500 -501.339 218.465 -24.8146 42.7369 -112.608 -46.7949 78.8682 -68.6044 100.262 PRESSAVG: 40662500 11.4685 -1.33867 -33.7466 -1.33867 44.9473 23.4677 -33.7466 23.4677 31.5075 GPRESSAVG: 40662500 10.999 -3.23352 -36.4913 -1.74006 45.3232 22.1443 -31.5136 26.1449 31.5872 TIMING: 40662500 CPU: 18299.8, 0.0092729/step Wall: 18299.8, 0.0092729/step, 24.0516 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40662500 1915.0940 10428.0779 6870.2709 103.6773 -81653.4314 779.6412 0.0000 0.0000 24317.6210 -37239.0492 309.0315 -61556.6702 -37054.4336 309.0742 -190.2816 -171.2284 349608.9037 29.3078 29.3031 PRESSURE: 40663000 136.941 179.999 -109.075 179.999 609.247 215.187 -109.075 215.187 50.5299 GPRESSURE: 40663000 150.096 340.521 -246.204 318.56 611.04 188.845 38.8083 300.673 85.5839 PRESSAVG: 40663000 29.1102 9.42785 -21.3675 9.42785 -62.7571 28.9906 -21.3675 28.9906 10.8089 GPRESSAVG: 40663000 27.801 8.72387 -20.9238 9.33317 -63.0767 29.9266 -23.2515 28.4206 10.341 TIMING: 40663000 CPU: 18304.4, 0.00929676/step Wall: 18304.4, 0.00929676/step, 24.1122 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40663000 1908.7570 10568.7658 6854.8060 103.3864 -81530.5417 700.4070 0.0000 0.0000 24225.2884 -37169.1310 307.8581 -61394.4194 -37003.5107 309.7834 265.5728 282.2399 349646.8265 -7.6127 -8.3116 LDB: ============= START OF LOAD BALANCING ============== 18309.6 LDB: ============== END OF LOAD BALANCING =============== 18309.6 LDB: =============== DONE WITH MIGRATION ================ 18309.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18310 LDB: Largest compute 1404 load 0.040113 is 12.2% of average load 0.329271 LDB: Average compute 0.011232 is 3.4% of average load 0.329271 LDB: TIME 18310 LOAD: AVG 0.329271 MAX 0.361684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18310 LOAD: AVG 0.329271 MAX 0.361684 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18310 LOAD: AVG 0.329271 MAX 0.346468 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18310 LDB: =============== DONE WITH MIGRATION ================ 18310 Info: useSync: 1 useProxySync: 0 PRESSURE: 40663500 287.517 -11.4412 -97.3134 -11.4412 -151.215 -3.95336 -97.3134 -3.95336 254.801 GPRESSURE: 40663500 284.114 -81.6706 -143.525 -83.2233 -88.8875 -5.97339 -141.119 -81.7669 272.764 PRESSAVG: 40663500 1.08431 8.12488 12.7057 8.12488 -22.7171 -18.812 12.7057 -18.812 20.9302 GPRESSAVG: 40663500 2.65382 7.83226 13.3905 8.77754 -23.4129 -15.4743 12.5225 -18.7118 18.5536 TIMING: 40663500 CPU: 18309.1, 0.00931106/step Wall: 18309.1, 0.00931106/step, 24.148 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40663500 1850.4042 10387.4792 6802.2588 87.5682 -81382.7050 640.6021 0.0000 0.0000 24409.1419 -37205.2507 310.1946 -61614.3926 -37027.6705 310.0378 130.3676 155.9968 349960.8308 -0.2342 -0.7351 PRESSURE: 40664000 -52.5037 -534.295 -202.95 -534.295 40.4497 190.64 -202.95 190.64 171.588 GPRESSURE: 40664000 27.1893 -429.967 14.0083 -541.758 30.8507 283.436 29.243 -29.3695 173.588 PRESSAVG: 40664000 35.5454 13.1354 -1.10363 13.1354 -12.7998 -2.74118 -1.10363 -2.74118 -11.5172 GPRESSAVG: 40664000 35.0885 13.1255 -0.934902 14.4254 -14.6494 -1.82457 0.838054 -3.4426 -10.238 TIMING: 40664000 CPU: 18313.7, 0.0092495/step Wall: 18313.7, 0.0092495/step, 23.987 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40664000 1922.4909 10525.6230 6853.2332 97.3063 -81530.5554 748.1987 0.0000 0.0000 24367.5128 -37016.1904 309.6655 -61383.7032 -36840.2504 309.6210 53.1780 77.2094 350553.9474 3.7428 3.4004 PRESSURE: 40664500 102.236 171.971 -61.1122 171.971 248.359 -363.024 -61.1122 -363.024 64.768 GPRESSURE: 40664500 220.408 182.735 -18.026 18.4184 176.679 -335.729 187.178 -216.147 -7.25422 PRESSAVG: 40664500 9.46312 -32.8413 -38.6744 -32.8413 -8.99325 -4.23589 -38.6744 -4.23589 -19.0713 GPRESSAVG: 40664500 6.96848 -32.3346 -38.3199 -33.0931 -8.46331 -5.05665 -39.6403 -5.19493 -19.3564 TIMING: 40664500 CPU: 18318.3, 0.00925322/step Wall: 18318.3, 0.00925322/step, 23.9954 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40664500 1908.8587 10468.2211 6818.5869 82.2588 -81406.0630 637.5066 0.0000 0.0000 24496.8443 -36993.7867 311.3091 -61490.6310 -36818.5499 311.1296 138.4545 129.9441 351520.9713 -6.2005 -6.9504 LDB: ============= START OF LOAD BALANCING ============== 18324.5 LDB: ============== END OF LOAD BALANCING =============== 18324.5 LDB: =============== DONE WITH MIGRATION ================ 18324.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18324.8 LDB: Largest compute 1884 load 0.043452 is 13.2% of average load 0.328803 LDB: Average compute 0.011232 is 3.4% of average load 0.328803 LDB: TIME 18324.8 LOAD: AVG 0.328803 MAX 0.355863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18324.9 LOAD: AVG 0.328803 MAX 0.355863 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18324.9 LOAD: AVG 0.328803 MAX 0.34663 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18324.9 LDB: =============== DONE WITH MIGRATION ================ 18324.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40665000 WRITING COORDINATES TO RESTART FILE AT STEP 40665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40665000 -278.703 -23.8728 -43.3557 -23.8728 -15.9145 -26.8706 -43.3557 -26.8706 -148.76 GPRESSURE: 40665000 -99.8444 24.5184 12.9935 -43.3767 -149.129 -102.783 97.8069 -90.4393 -158.921 PRESSAVG: 40665000 51.4966 -29.7719 55.4886 -29.7719 -76.1543 -2.66533 55.4886 -2.66533 -26.9746 GPRESSAVG: 40665000 51.0324 -30.4126 56.117 -30.6135 -76.3023 -2.96069 54.83 -2.00018 -26.489 TIMING: 40665000 CPU: 18323, 0.00931215/step Wall: 18323, 0.00931215/step, 24.1469 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40665000 1888.1040 10465.2236 6900.9950 102.2524 -81237.6992 480.4573 0.0000 0.0000 24604.2027 -36796.4641 312.6734 -61400.6668 -36620.7991 310.7293 -147.7926 -135.9647 350669.0293 -17.2108 -17.2529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40665000 PRESSURE: 40665500 -251.043 -46.277 -69.5895 -46.277 64.1009 122.356 -69.5895 122.356 384.082 GPRESSURE: 40665500 -246.997 -48.9327 -129.922 -118.02 174.677 81.9883 -23.9174 115.142 325.895 PRESSAVG: 40665500 -21.3732 -59.849 -38.0571 -59.849 56.6978 -34.0157 -38.0571 -34.0157 5.37227 GPRESSAVG: 40665500 -19.9955 -56.839 -37.2239 -60.3952 58.1079 -33.032 -39.5784 -36.1874 6.1322 TIMING: 40665500 CPU: 18327.6, 0.00925791/step Wall: 18327.6, 0.00925792/step, 24.005 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40665500 1901.6907 10544.7136 6831.5939 98.6213 -81226.9013 454.7449 0.0000 0.0000 24542.6140 -36852.9230 311.8907 -61395.5370 -36676.5626 310.8397 65.7132 84.5251 349425.1748 13.5656 14.7482 PRESSURE: 40666000 -187.358 67.4536 109.146 67.4536 -464.747 177.627 109.146 177.627 -308.869 GPRESSURE: 40666000 -267.388 232.192 5.80489 9.22796 -397.758 191.286 310.624 215.651 -263.444 PRESSAVG: 40666000 73.1463 -7.71183 -28.3043 -7.71183 -42.2579 32.407 -28.3043 32.407 4.95733 GPRESSAVG: 40666000 72.1667 -8.84172 -29.7343 -8.19645 -42.0962 32.2924 -27.1907 33.7956 6.15435 TIMING: 40666000 CPU: 18332.3, 0.00939105/step Wall: 18332.3, 0.00939105/step, 24.3489 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40666000 1907.0950 10310.3793 6883.4777 86.3666 -81582.9389 706.6046 0.0000 0.0000 24324.0744 -37364.9412 309.1135 -61689.0156 -37183.3155 309.5682 -320.3247 -309.5302 349600.2719 11.9486 12.0750 PRESSURE: 40666500 136.146 108.173 -362.958 108.173 -172.079 312.2 -362.958 312.2 266.461 GPRESSURE: 40666500 75.9488 219.725 -411.903 54.2296 -84.0426 307.339 -227.567 320.773 330.173 PRESSAVG: 40666500 54.05 -2.87388 10.8838 -2.87388 -75.4712 8.10694 10.8838 8.10694 39.0695 GPRESSAVG: 40666500 55.7998 -3.68522 11.6593 -4.3398 -76.6849 7.97375 10.8429 8.8985 40.0759 TIMING: 40666500 CPU: 18337, 0.0093389/step Wall: 18337, 0.0093389/step, 24.2124 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40666500 1910.2942 10356.1060 6833.3924 85.5849 -82002.4554 972.3032 0.0000 0.0000 24357.3814 -37487.3933 309.5368 -61844.7747 -37311.5990 308.6095 76.8424 107.3596 350005.2335 5.8828 6.3969 LDB: ============= START OF LOAD BALANCING ============== 18339.4 LDB: ============== END OF LOAD BALANCING =============== 18339.4 LDB: =============== DONE WITH MIGRATION ================ 18339.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18339.8 LDB: Largest compute 1576 load 0.041921 is 12.7% of average load 0.329095 LDB: Average compute 0.011258 is 3.4% of average load 0.329095 LDB: TIME 18339.8 LOAD: AVG 0.329095 MAX 0.356997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18339.8 LOAD: AVG 0.329095 MAX 0.356997 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18339.8 LOAD: AVG 0.329095 MAX 0.346839 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18339.8 LDB: =============== DONE WITH MIGRATION ================ 18339.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40667000 -257.457 -214.107 -16.8173 -214.107 53.0322 -73.6777 -16.8173 -73.6777 -873.329 GPRESSURE: 40667000 -186.334 -142.348 102.347 -174.939 95.0971 -8.26887 53.2826 -92.0569 -892.489 PRESSAVG: 40667000 26.5151 -19.3298 -52.3824 -19.3298 -74.4941 31.2276 -52.3824 31.2276 8.57539 GPRESSAVG: 40667000 27.538 -19.3224 -49.6008 -19.3385 -73.7497 31.0935 -49.7701 30.8078 8.60348 TIMING: 40667000 CPU: 18341.6, 0.00927331/step Wall: 18341.6, 0.00927331/step, 24.041 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40667000 1910.8354 10429.3705 6888.9552 91.6562 -81269.8840 494.1071 0.0000 0.0000 24455.3967 -36999.5630 310.7824 -61454.9596 -36814.4679 309.2503 -359.2514 -327.9086 349672.5356 -13.1346 -12.5361 PRESSURE: 40667500 -167.301 -38.7745 -0.259226 -38.7745 16.607 -85.8853 -0.259226 -85.8853 237.476 GPRESSURE: 40667500 -87.4733 -178.425 38.9799 38.6476 30.7613 -74.9862 -25.13 -22.4395 187.812 PRESSAVG: 40667500 -1.79382 -10.5894 -25.2439 -10.5894 -68.7546 -9.10578 -25.2439 -9.10578 35.1451 GPRESSAVG: 40667500 -0.829356 -11.6794 -24.7925 -7.92404 -66.48 -9.57896 -26.2098 -8.69014 34.7579 TIMING: 40667500 CPU: 18346.3, 0.00932004/step Wall: 18346.3, 0.00932004/step, 24.1609 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40667500 1922.3442 10311.1646 6880.6560 93.6650 -81183.5035 557.8661 0.0000 0.0000 24400.1390 -37017.6687 310.0801 -61417.8077 -36844.0115 310.4093 28.9274 43.7000 350280.0668 -11.8011 -10.8505 PRESSURE: 40668000 575.682 -307.16 -132.652 -307.16 -383.994 203.915 -132.652 203.915 3.11868 GPRESSURE: 40668000 587.761 -184.493 -365.794 -126.009 -207.277 162.709 -138.981 65.8455 -90.3972 PRESSAVG: 40668000 41.5008 -32.0638 -1.50606 -32.0638 -13.7366 -15.4236 -1.50606 -15.4236 9.23657 GPRESSAVG: 40668000 41.5148 -30.1076 -2.23531 -33.0261 -13.1248 -15.4204 -1.32241 -14.1182 7.88892 TIMING: 40668000 CPU: 18350.9, 0.00930399/step Wall: 18350.9, 0.009304/step, 24.118 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40668000 1888.2408 10492.8789 6923.9883 88.4578 -81392.7694 645.7309 0.0000 0.0000 24485.5030 -36867.9697 311.1650 -61353.4727 -36681.5317 309.9039 64.9357 96.6954 349979.3572 12.3336 12.0930 LDB: ============= START OF LOAD BALANCING ============== 18354.3 LDB: ============== END OF LOAD BALANCING =============== 18354.3 LDB: =============== DONE WITH MIGRATION ================ 18354.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18354.7 LDB: Largest compute 3381 load 0.041700 is 12.6% of average load 0.329799 LDB: Average compute 0.011202 is 3.4% of average load 0.329799 LDB: TIME 18354.7 LOAD: AVG 0.329799 MAX 0.352464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18354.7 LOAD: AVG 0.329799 MAX 0.352464 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18354.7 LOAD: AVG 0.329799 MAX 0.347632 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18354.7 LDB: =============== DONE WITH MIGRATION ================ 18354.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40668500 97.4902 11.5791 -145.775 11.5791 -31.5683 -283.964 -145.775 -283.964 -2.87314 GPRESSURE: 40668500 197.064 42.7258 -86.3657 36.9125 -32.2989 -341.812 -97.8699 -300.542 -15.431 PRESSAVG: 40668500 86.3758 -27.0468 7.66574 -27.0468 -24.8515 6.37055 7.66574 6.37055 -14.2763 GPRESSAVG: 40668500 87.9585 -26.7935 9.30774 -27.8603 -26.5066 6.82913 9.82503 5.44581 -15.4705 TIMING: 40668500 CPU: 18355.6, 0.00930714/step Wall: 18355.6, 0.00930714/step, 24.1249 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40668500 1882.2178 10376.5609 6894.8768 88.6552 -81287.8411 632.7542 0.0000 0.0000 24591.1539 -36821.6223 312.5076 -61412.7761 -36650.3426 311.5218 21.0163 49.7779 351884.5336 15.7493 15.3271 PRESSURE: 40669000 324.143 215.803 -19.6463 215.803 126.082 222.18 -19.6463 222.18 108.913 GPRESSURE: 40669000 312.375 267.272 -118.067 -67.4358 150.354 46.5067 -166.126 206.753 136.615 PRESSAVG: 40669000 -12.8599 13.8152 15.3816 13.8152 -15.9906 4.32359 15.3816 4.32359 18.7821 GPRESSAVG: 40669000 -14.997 15.13 13.9194 14.0318 -15.03 4.85487 12.6151 5.66886 17.2236 TIMING: 40669000 CPU: 18360.2, 0.00931077/step Wall: 18360.2, 0.00931077/step, 24.133 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40669000 1908.9434 10453.8179 6893.4755 87.6709 -81323.9995 714.3326 0.0000 0.0000 24503.8486 -36761.9107 311.3981 -61265.7592 -36591.5282 311.7687 186.3795 199.7811 350888.8006 -3.3561 -4.2678 PRESSURE: 40669500 -144.788 -15.3173 -308.765 -15.3173 -292.41 -66.9448 -308.765 -66.9448 394.094 GPRESSURE: 40669500 25.4671 -27.1718 -471.585 -16.3937 -310.974 -39.0514 -256.383 55.5665 390.87 PRESSAVG: 40669500 42.7244 7.39583 -5.83911 7.39583 24.6825 17.3992 -5.83911 17.3992 -8.8873 GPRESSAVG: 40669500 45.4048 4.75162 -5.05282 10.4814 24.9983 16.0787 -4.80313 16.0704 -9.50647 TIMING: 40669500 CPU: 18364.9, 0.00936498/step Wall: 18364.9, 0.00936498/step, 24.2722 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40669500 1922.9043 10330.0670 6906.5535 78.3362 -81157.2294 682.6307 0.0000 0.0000 24299.2656 -36937.4721 308.7982 -61236.7377 -36760.0089 310.9259 -14.3679 35.1211 352964.7118 19.5065 20.2989 LDB: ============= START OF LOAD BALANCING ============== 18369.2 LDB: ============== END OF LOAD BALANCING =============== 18369.2 LDB: =============== DONE WITH MIGRATION ================ 18369.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18369.6 LDB: Largest compute 3083 load 0.039428 is 12.0% of average load 0.327981 LDB: Average compute 0.011220 is 3.4% of average load 0.327981 LDB: TIME 18369.6 LOAD: AVG 0.327981 MAX 0.370645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18369.6 LOAD: AVG 0.327981 MAX 0.370645 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18369.6 LOAD: AVG 0.327981 MAX 0.345715 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18369.6 LDB: =============== DONE WITH MIGRATION ================ 18369.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40670000 WRITING COORDINATES TO RESTART FILE AT STEP 40670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40670000 -343.138 19.8062 250.924 19.8062 592.185 -203.661 250.924 -203.661 -138.837 GPRESSURE: 40670000 -368.164 145.988 205.329 -158.204 560.491 -157.652 152.161 -190.229 -55.1882 PRESSAVG: 40670000 2.05546 -11.0225 11.9048 -11.0225 3.82303 17.2495 11.9048 17.2495 -5.91651 GPRESSAVG: 40670000 1.11711 -10.0256 12.5973 -10.3522 3.84649 16.2292 11.549 17.3488 -5.65941 TIMING: 40670000 CPU: 18369.6, 0.00936391/step Wall: 18369.6, 0.00936391/step, 24.2681 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40670000 1908.9468 10482.1301 6855.1830 88.1778 -81570.8589 642.5406 0.0000 0.0000 24459.1950 -37134.6856 310.8306 -61593.8806 -36960.4586 310.5053 36.7370 45.7132 351603.4967 -0.0127 -0.2319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40670000 PRESSURE: 40670500 681.118 76.9965 -238.016 76.9965 28.9519 -552.434 -238.016 -552.434 -163.172 GPRESSURE: 40670500 659.006 12.8868 -267.15 257.039 94.0447 -413.038 -105.025 -498.75 -157.807 PRESSAVG: 40670500 78.5799 31.703 -0.592638 31.703 -19.5995 -37.3947 -0.592638 -37.3947 7.51001 GPRESSAVG: 40670500 79.2579 29.9036 -0.338998 33.8286 -19.6135 -36.2446 0.568809 -36.8936 7.7975 TIMING: 40670500 CPU: 18374.2, 0.00925411/step Wall: 18374.2, 0.00925411/step, 23.9823 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40670500 1899.2822 10343.4110 6913.6817 88.0540 -81799.1564 940.6141 0.0000 0.0000 24295.1922 -37318.9212 308.7465 -61614.1134 -37146.4814 309.0358 182.2994 198.4145 349180.4661 22.1635 22.4806 PRESSURE: 40671000 -23.7923 75.0849 -120.016 75.0849 140.309 133.331 -120.016 133.331 -147.578 GPRESSURE: 40671000 33.3748 1.66372 -60.5064 93.6902 145.059 144.422 -191.904 190.388 -152.975 PRESSAVG: 40671000 41.7885 22.2245 -13.0472 22.2245 -40.3476 -38.5004 -13.0472 -38.5004 0.848631 GPRESSAVG: 40671000 42.6096 22.9539 -11.2455 20.417 -41.368 -38.5132 -14.3165 -40.5034 1.75343 TIMING: 40671000 CPU: 18378.8, 0.00925091/step Wall: 18378.8, 0.00925091/step, 23.9727 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40671000 1883.9473 10368.9162 6878.4603 84.2944 -82111.7050 820.6358 0.0000 0.0000 24425.8287 -37649.6224 310.4066 -62075.4511 -37466.3727 308.9457 -10.3539 8.4864 348493.9893 0.7632 0.9983 LDB: ============= START OF LOAD BALANCING ============== 18384.1 LDB: ============== END OF LOAD BALANCING =============== 18384.1 LDB: =============== DONE WITH MIGRATION ================ 18384.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18384.4 LDB: Largest compute 1184 load 0.042459 is 12.9% of average load 0.329961 LDB: Average compute 0.011284 is 3.4% of average load 0.329961 LDB: TIME 18384.5 LOAD: AVG 0.329961 MAX 0.360323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18384.5 LOAD: AVG 0.329961 MAX 0.360323 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18384.5 LOAD: AVG 0.329961 MAX 0.347461 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18384.5 LDB: =============== DONE WITH MIGRATION ================ 18384.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40671500 116.585 337.272 -107.285 337.272 -378.681 -150.414 -107.285 -150.414 -26.2226 GPRESSURE: 40671500 95.8073 185.602 134.896 451.434 -399.633 -21.0623 -73.3768 -259.485 33.1607 PRESSAVG: 40671500 60.7673 -5.83835 57.2839 -5.83835 -58.0715 25.7474 57.2839 25.7474 4.13062 GPRESSAVG: 40671500 60.3846 -5.62628 56.1012 -4.33594 -57.9606 24.1606 59.5866 25.9347 6.1219 TIMING: 40671500 CPU: 18383.5, 0.00930609/step Wall: 18383.5, 0.00930609/step, 24.1144 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40671500 1873.9991 10513.3744 6875.4497 79.1869 -81542.9983 657.7682 0.0000 0.0000 24257.5973 -37285.6227 308.2687 -61543.2200 -37106.4117 309.0072 -96.1063 -90.2217 349936.3498 2.2755 2.8486 PRESSURE: 40672000 -70.5315 -149.588 -7.87664 -149.588 112.511 -20.8048 -7.87664 -20.8048 -95.1258 GPRESSURE: 40672000 130.275 -191.017 17.9143 -219.633 111.286 -2.14565 -26.2068 -156.378 -206.456 PRESSAVG: 40672000 28.587 22.6618 -13.3745 22.6618 -37.4393 -38.253 -13.3745 -38.253 -34.5035 GPRESSAVG: 40672000 27.7282 22.197 -13.2809 22.9064 -37.6119 -36.7083 -12.9775 -38.1796 -33.8217 TIMING: 40672000 CPU: 18388.2, 0.00934757/step Wall: 18388.2, 0.00934757/step, 24.2206 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40672000 1906.4962 10271.8749 6858.5868 83.6261 -81866.3007 853.0020 0.0000 0.0000 24355.0912 -37537.6235 309.5077 -61892.7147 -37345.3780 309.3265 -17.7153 11.7020 349789.7153 -14.4519 -14.5685 PRESSURE: 40672500 -671.748 113.948 15.5098 113.948 -302.775 -117.962 15.5098 -117.962 5.20597 GPRESSURE: 40672500 -696.208 158.388 -4.15 169.639 -204.269 -111.367 -6.80247 -93.0099 -27.9635 PRESSAVG: 40672500 27.2393 25.2519 -12.155 25.2519 33.5372 -26.0408 -12.155 -26.0408 0.613287 GPRESSAVG: 40672500 26.2945 25.7345 -12.4679 24.5262 31.0057 -26.3138 -12.1829 -24.0381 -0.678365 TIMING: 40672500 CPU: 18392.8, 0.00928208/step Wall: 18392.8, 0.00928208/step, 24.0496 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40672500 1957.6904 10373.9705 6906.1533 83.4667 -81763.4054 746.8108 0.0000 0.0000 24365.0671 -37330.2467 309.6344 -61695.3138 -37149.2267 308.9727 -323.1055 -309.4801 350085.7008 20.4633 18.8739 LDB: ============= START OF LOAD BALANCING ============== 18399 LDB: ============== END OF LOAD BALANCING =============== 18399 LDB: =============== DONE WITH MIGRATION ================ 18399 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18399.3 LDB: Largest compute 1576 load 0.041831 is 12.7% of average load 0.328610 LDB: Average compute 0.011253 is 3.4% of average load 0.328610 LDB: TIME 18399.3 LOAD: AVG 0.32861 MAX 0.358618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18399.3 LOAD: AVG 0.32861 MAX 0.358618 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18399.3 LOAD: AVG 0.32861 MAX 0.346165 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18399.4 LDB: =============== DONE WITH MIGRATION ================ 18399.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40673000 152.739 330.541 -114.763 330.541 467.586 195.152 -114.763 195.152 -176.828 GPRESSURE: 40673000 301.601 261.839 -220.054 228.027 308.237 112.213 -177.497 202.439 -84.5386 PRESSAVG: 40673000 41.4301 14.5331 30.9432 14.5331 -75.2808 31.0359 30.9432 31.0359 14.9263 GPRESSAVG: 40673000 44.0712 14.1682 31.4748 15.5494 -77.2577 29.1628 30.6563 28.8879 16.663 TIMING: 40673000 CPU: 18397.5, 0.00930186/step Wall: 18397.5, 0.00930186/step, 24.0996 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40673000 1912.9179 10369.1431 6914.7768 90.7657 -81738.2138 765.0442 0.0000 0.0000 24411.9503 -37273.6158 310.2302 -61685.5662 -37091.3070 309.4850 147.8323 175.0996 350470.0461 -6.3081 -5.5079 PRESSURE: 40673500 -562.601 -416.018 -79.2892 -416.018 -74.2947 -155.702 -79.2892 -155.702 233.586 GPRESSURE: 40673500 -319.578 -340.044 37.4999 -391.654 -170.605 -114.434 -325.566 -237.379 114.664 PRESSAVG: 40673500 40.55 -8.30773 -52.0124 -8.30773 -67.921 51.8435 -52.0124 51.8435 -12.0151 GPRESSAVG: 40673500 40.3545 -7.72789 -51.5685 -8.22466 -68.1537 53.3898 -52.5397 52.0921 -12.4233 TIMING: 40673500 CPU: 18402.1, 0.00928363/step Wall: 18402.1, 0.00928363/step, 24.0511 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40673500 1899.4694 10338.6775 6868.2046 87.2834 -81246.1575 547.1986 0.0000 0.0000 24254.6575 -37250.6667 308.2313 -61505.3242 -37083.5451 309.8382 -134.4364 -125.1732 350692.6629 -13.1287 -13.4075 PRESSURE: 40674000 -124.138 122.098 -190.678 122.098 -201.716 258.06 -190.678 258.06 158.914 GPRESSURE: 40674000 -132.416 -8.40955 -103.966 193.471 -177.448 333.84 -226.451 305.034 164.595 PRESSAVG: 40674000 36.6241 14.3395 -18.5396 14.3395 11.07 1.09425 -18.5396 1.09425 41.2988 GPRESSAVG: 40674000 36.4144 15.2602 -18.7469 16.3327 10.899 -0.120875 -18.2108 1.34965 43.2879 TIMING: 40674000 CPU: 18406.8, 0.00931533/step Wall: 18406.8, 0.00931533/step, 24.1319 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40674000 1881.4764 10314.6558 6900.8007 98.3378 -81413.8500 635.4002 0.0000 0.0000 24219.7830 -37363.3962 307.7882 -61583.1792 -37190.6144 309.6045 -55.6464 -48.4231 349863.8987 29.6643 30.2004 PRESSURE: 40674500 -46.239 111.383 -118.525 111.383 435.883 304.006 -118.525 304.006 32.367 GPRESSURE: 40674500 41.715 -2.29274 -170.026 39.8758 432.781 311.329 -116.128 267.758 4.87131 PRESSAVG: 40674500 92.7193 -25.2738 -4.87776 -25.2738 -72.1443 10.6779 -4.87776 10.6779 -4.91393 GPRESSAVG: 40674500 93.8404 -24.8469 -4.98297 -25.9215 -72.2372 12.2639 -5.60893 12.2587 -7.18216 TIMING: 40674500 CPU: 18411.5, 0.00940044/step Wall: 18411.5, 0.00940044/step, 24.3511 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40674500 1898.3197 10435.0028 6828.7514 76.3842 -81446.1009 760.8831 0.0000 0.0000 24455.4917 -36991.2681 310.7836 -61446.7598 -36814.0005 309.8581 140.6705 159.7892 349052.5417 5.2204 4.8070 LDB: ============= START OF LOAD BALANCING ============== 18413.9 LDB: ============== END OF LOAD BALANCING =============== 18413.9 LDB: =============== DONE WITH MIGRATION ================ 18413.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18414.3 LDB: Largest compute 798 load 0.042592 is 12.9% of average load 0.329206 LDB: Average compute 0.011252 is 3.4% of average load 0.329206 LDB: TIME 18414.3 LOAD: AVG 0.329206 MAX 0.356363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18414.3 LOAD: AVG 0.329206 MAX 0.356363 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18414.3 LOAD: AVG 0.329206 MAX 0.346848 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18414.3 LDB: =============== DONE WITH MIGRATION ================ 18414.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40675000 WRITING COORDINATES TO RESTART FILE AT STEP 40675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40675000 -86.7193 201.705 17.5489 201.705 -23.3235 128.293 17.5489 128.293 662.784 GPRESSURE: 40675000 -100.087 112.717 130.928 110.628 9.39013 134.764 -78.4736 162.229 679.948 PRESSAVG: 40675000 -4.26842 44.4987 -47.3079 44.4987 -79.8847 -0.143977 -47.3079 -0.143977 -28.0457 GPRESSAVG: 40675000 -5.8999 42.2835 -47.052 43.7465 -78.6659 -1.90056 -48.2955 0.726784 -28.3859 TIMING: 40675000 CPU: 18416.2, 0.00942997/step Wall: 18416.2, 0.00942997/step, 24.4262 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40675000 1899.3442 10558.2301 6854.8741 90.7826 -81473.7878 493.3450 0.0000 0.0000 24442.3849 -37134.8269 310.6170 -61577.2118 -36947.7855 310.6921 184.2471 196.4168 349955.8604 -37.3996 -37.6506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40675000 PRESSURE: 40675500 -152.219 160.327 -204.024 160.327 -436.228 268.506 -204.024 268.506 -51.0655 GPRESSURE: 40675500 -115.57 177.52 -201.775 320.876 -324.372 204.008 -46.8984 397.716 -106.65 PRESSAVG: 40675500 -74.2211 40.7269 -65.1205 40.7269 21.9607 -37.6908 -65.1205 -37.6908 26.6176 GPRESSAVG: 40675500 -73.7233 40.5013 -66.3544 39.3717 21.6309 -36.0877 -62.7226 -38.8791 25.8511 TIMING: 40675500 CPU: 18420.8, 0.00935709/step Wall: 18420.8, 0.00935709/step, 24.2362 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40675500 1867.8174 10518.2804 6870.5269 90.4613 -81144.5098 483.8019 0.0000 0.0000 24404.9191 -36908.7029 310.1409 -61313.6220 -36732.2204 310.9434 -213.1708 -182.1972 351329.0612 -8.5476 -8.7471 PRESSURE: 40676000 -90.3549 -146.39 -108.359 -146.39 9.77813 396.496 -108.359 396.496 97.3033 GPRESSURE: 40676000 -166.304 -197.279 -24.5818 -167.926 112.324 384.467 -112.66 50.1857 97.4449 PRESSAVG: 40676000 -21.1054 14.4096 -13.1153 14.4096 48.8706 -23.5965 -13.1153 -23.5965 -0.54705 GPRESSAVG: 40676000 -21.0884 13.4472 -12.9804 14.262 46.7078 -25.0334 -11.8749 -24.9517 1.47711 TIMING: 40676000 CPU: 18425.5, 0.0092212/step Wall: 18425.5, 0.0092212/step, 23.8829 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40676000 1911.5359 10591.1179 6887.3112 92.6024 -81092.8392 417.6522 0.0000 0.0000 24338.6070 -36854.0127 309.2982 -61192.6196 -36670.3511 310.4500 5.5755 14.4883 350105.3124 9.0727 9.0322 LDB: ============= START OF LOAD BALANCING ============== 18428.8 LDB: ============== END OF LOAD BALANCING =============== 18428.8 LDB: =============== DONE WITH MIGRATION ================ 18428.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18429.2 LDB: Largest compute 282 load 0.041228 is 12.5% of average load 0.329121 LDB: Average compute 0.011250 is 3.4% of average load 0.329121 LDB: TIME 18429.2 LOAD: AVG 0.329121 MAX 0.354456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18429.2 LOAD: AVG 0.329121 MAX 0.354456 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18429.2 LOAD: AVG 0.329121 MAX 0.346395 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18429.2 LDB: =============== DONE WITH MIGRATION ================ 18429.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40676500 523.315 145.483 -279.521 145.483 -196.009 166.866 -279.521 166.866 -12.6709 GPRESSURE: 40676500 525.237 114.424 -189.511 -58.3076 -202.449 129.624 -256.695 17.3688 51.1654 PRESSAVG: 40676500 -27.2887 19.1972 24.8377 19.1972 -29.023 -16.6498 24.8377 -16.6498 32.6604 GPRESSAVG: 40676500 -28.0856 18.6786 26.2127 19.5681 -30.2761 -17.033 23.227 -17.7074 31.7642 TIMING: 40676500 CPU: 18430.1, 0.0092561/step Wall: 18430.1, 0.0092561/step, 23.972 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40676500 1936.8497 10485.7693 6829.8683 98.6013 -81030.1189 535.5092 0.0000 0.0000 24594.9911 -36548.5299 312.5563 -61143.5210 -36367.0603 311.4841 104.8781 124.6514 349878.7418 -7.8838 -8.8658 PRESSURE: 40677000 334.191 317.619 117.514 317.619 68.7285 32.5826 117.514 32.5826 442.31 GPRESSURE: 40677000 295.615 380.162 189.675 415.183 143.934 78.5343 101.344 56.2148 474.999 PRESSAVG: 40677000 31.308 48.653 -9.59825 48.653 17.8069 -45.9655 -9.59825 -45.9655 5.7472 GPRESSAVG: 40677000 31.2274 48.0137 -11.1226 46.4677 18.2595 -45.8792 -10.1224 -46.8833 4.07764 TIMING: 40677000 CPU: 18434.7, 0.00921619/step Wall: 18434.7, 0.00921618/step, 23.8674 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40677000 1897.3131 10456.5025 6838.8347 81.1473 -81443.6092 770.2175 0.0000 0.0000 24369.5472 -37030.0470 309.6914 -61399.5942 -36860.3017 311.7592 281.7431 304.8492 349579.6365 18.2874 17.8548 PRESSURE: 40677500 157.304 -147.414 -62.9516 -147.414 716.952 408.478 -62.9516 408.478 27.0371 GPRESSURE: 40677500 180.027 -114.787 -6.41211 -99.9254 728.265 421.704 -8.8273 236.276 26.6484 PRESSAVG: 40677500 68.3939 30.2033 -8.94504 30.2033 -36.8495 -35.0813 -8.94504 -35.0813 -4.09733 GPRESSAVG: 40677500 68.5523 28.6427 -8.22038 31.2228 -37.1361 -33.8589 -8.86361 -32.9516 -3.59175 TIMING: 40677500 CPU: 18439.3, 0.00921354/step Wall: 18439.3, 0.00921355/step, 23.8592 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40677500 1866.1535 10401.6357 6866.4331 87.0514 -81318.1003 724.9114 0.0000 0.0000 24378.7724 -36993.1428 309.8086 -61371.9152 -36825.4419 309.5548 300.4309 311.6468 350032.1708 9.1490 9.2748 LDB: ============= START OF LOAD BALANCING ============== 18443.6 LDB: ============== END OF LOAD BALANCING =============== 18443.6 LDB: =============== DONE WITH MIGRATION ================ 18443.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18444 LDB: Largest compute 1184 load 0.041739 is 12.7% of average load 0.328945 LDB: Average compute 0.011236 is 3.4% of average load 0.328945 LDB: TIME 18444 LOAD: AVG 0.328945 MAX 0.351546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18444 LOAD: AVG 0.328945 MAX 0.351546 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18444 LOAD: AVG 0.328945 MAX 0.346738 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18444 LDB: =============== DONE WITH MIGRATION ================ 18444 Info: useSync: 1 useProxySync: 0 PRESSURE: 40678000 20.7672 -5.12798 69.7244 -5.12798 498.72 250.968 69.7244 250.968 291.071 GPRESSURE: 40678000 30.7546 93.5825 86.296 34.1731 496.271 263.635 207.182 198.982 370.667 PRESSAVG: 40678000 37.4435 58.7318 -30.616 58.7318 -42.4207 -26.9654 -30.616 -26.9654 0.230102 GPRESSAVG: 40678000 36.4534 62.2055 -31.3941 56.2612 -39.861 -26.5318 -31.4368 -27.4373 -0.942962 TIMING: 40678000 CPU: 18443.9, 0.0092797/step Wall: 18443.9, 0.0092797/step, 24.0293 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40678000 1899.3228 10377.4308 6990.7635 80.0546 -81107.1399 708.5630 0.0000 0.0000 24245.0086 -36805.9966 308.1087 -61051.0052 -36640.9223 309.8791 270.1860 299.2308 349339.1944 -1.5824 -1.4502 PRESSURE: 40678500 23.7649 40.4647 308.506 40.4647 75.1841 -208.342 308.506 -208.342 94.0325 GPRESSURE: 40678500 107.468 -112.726 429.634 3.88637 2.82086 -371.85 282.081 -199.827 179.08 PRESSAVG: 40678500 -30.3654 -13.5038 -1.59232 -13.5038 38.5567 -21.4162 -1.59232 -21.4162 2.0328 GPRESSAVG: 40678500 -28.7827 -16.9258 -0.828506 -14.5482 37.8064 -21.6044 -0.95716 -21.0458 1.81779 TIMING: 40678500 CPU: 18448.5, 0.00922249/step Wall: 18448.5, 0.00922249/step, 23.8798 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40678500 1839.2944 10293.4456 6820.6668 88.8628 -81293.0276 589.2486 0.0000 0.0000 24641.3231 -37020.1862 313.1451 -61661.5093 -36835.6075 310.6069 64.3271 96.4564 351407.5626 3.4080 3.6138 PRESSURE: 40679000 153.594 -56.69 -154.917 -56.69 -221.749 120.242 -154.917 120.242 217.414 GPRESSURE: 40679000 111.989 -125.521 -173.321 -284.887 -23.4418 112.599 -146.592 82.1517 85.8311 PRESSAVG: 40679000 -43.8297 13.5718 -0.906009 13.5718 -3.33957 -38.108 -0.906009 -38.108 4.96402 GPRESSAVG: 40679000 -43.4244 13.9304 -1.30889 13.908 -3.28261 -39.4662 -0.000107022 -38.402 4.42786 TIMING: 40679000 CPU: 18453.2, 0.0092883/step Wall: 18453.2, 0.0092883/step, 24.049 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40679000 1853.4151 10481.1940 6896.0493 91.7971 -80898.6401 402.1992 0.0000 0.0000 24439.0508 -36734.9345 310.5746 -61173.9853 -36565.9108 310.8133 49.7529 58.1261 351185.3243 -14.0684 -14.0931 LDB: ============= START OF LOAD BALANCING ============== 18458.4 LDB: ============== END OF LOAD BALANCING =============== 18458.4 LDB: =============== DONE WITH MIGRATION ================ 18458.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18458.8 LDB: Largest compute 1184 load 0.040837 is 12.4% of average load 0.329078 LDB: Average compute 0.011242 is 3.4% of average load 0.329078 LDB: TIME 18458.8 LOAD: AVG 0.329078 MAX 0.352559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18458.8 LOAD: AVG 0.329078 MAX 0.352559 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18458.8 LOAD: AVG 0.329078 MAX 0.346859 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18458.8 LDB: =============== DONE WITH MIGRATION ================ 18458.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40679500 124.087 -161.432 428.268 -161.432 153.488 -328.336 428.268 -328.336 -462.359 GPRESSURE: 40679500 68.0191 -108.679 436.96 -195.164 120.518 -180.397 359.764 -393.467 -340.335 PRESSAVG: 40679500 20.3481 -1.45407 -34.8082 -1.45407 -74.8333 -31.9754 -34.8082 -31.9754 5.06667 GPRESSAVG: 40679500 21.1978 -2.20656 -36.0473 -0.730132 -75.0688 -31.0735 -31.1921 -31.2892 2.95131 TIMING: 40679500 CPU: 18457.8, 0.00925451/step Wall: 18457.8, 0.00925451/step, 23.9602 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40679500 1914.7110 10533.7439 6908.0356 89.0612 -80934.4450 357.9288 0.0000 0.0000 24387.0138 -36743.9506 309.9133 -61130.9644 -36567.0019 311.5551 -61.5946 -50.5990 351753.2695 -16.4728 -16.9732 WRITING COORDINATES TO DCD FILE AT STEP 40680000 WRITING COORDINATES TO RESTART FILE AT STEP 40680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40680000 505.235 152.919 -275.643 152.919 -38.5455 -174.816 -275.643 -174.816 26.119 GPRESSURE: 40680000 437.313 77.5654 -333.639 -38.2606 161.977 -45.8435 -320.829 -82.2831 -42.9937 PRESSAVG: 40680000 23.9556 67.8773 -62.4437 67.8773 -6.95487 -38.848 -62.4437 -38.848 -3.37175 GPRESSAVG: 40680000 23.5537 69.3916 -61.6762 66.5746 -8.45828 -37.8917 -62.9365 -36.969 -3.12498 TIMING: 40680000 CPU: 18462.4, 0.00924977/step Wall: 18462.4, 0.00924977/step, 23.9466 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40680000 1844.3321 10394.3882 6911.9127 90.9569 -81415.6722 535.3200 0.0000 0.0000 24357.6665 -37281.0958 309.5404 -61638.7624 -37094.6365 310.5653 164.2696 185.4322 349352.3034 4.5430 3.9902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40680000 PRESSURE: 40680500 257.358 -423.379 -213.758 -423.379 334.216 70.5869 -213.758 70.5869 651.745 GPRESSURE: 40680500 195.236 -361.799 -254.26 -391.088 371.106 168.583 -198.633 18.5017 735.308 PRESSAVG: 40680500 44.9152 -17.0223 -8.41956 -17.0223 12.8687 -63.7406 -8.41956 -63.7406 2.85253 GPRESSAVG: 40680500 45.7805 -16.1536 -8.44783 -15.0742 12.2616 -63.2952 -9.91702 -63.3897 2.13887 TIMING: 40680500 CPU: 18467.1, 0.00922798/step Wall: 18467.1, 0.00922798/step, 23.8889 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40680500 1825.3293 10297.6152 6866.8043 103.2574 -81334.7293 633.9507 0.0000 0.0000 24357.8904 -37249.8821 309.5432 -61607.7724 -37060.8991 309.1005 414.4398 433.8834 351560.0687 20.2121 20.0603 LDB: ============= START OF LOAD BALANCING ============== 18473.2 LDB: ============== END OF LOAD BALANCING =============== 18473.2 LDB: =============== DONE WITH MIGRATION ================ 18473.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18473.6 LDB: Largest compute 166 load 0.041042 is 12.5% of average load 0.329460 LDB: Average compute 0.011256 is 3.4% of average load 0.329460 LDB: TIME 18473.6 LOAD: AVG 0.32946 MAX 0.35637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18473.6 LOAD: AVG 0.32946 MAX 0.35637 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18473.6 LOAD: AVG 0.32946 MAX 0.34707 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18473.6 LDB: =============== DONE WITH MIGRATION ================ 18473.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40681000 -71.0573 280.376 185.715 280.376 32.8345 198.233 185.715 198.233 -416.432 GPRESSURE: 40681000 -12.5635 115.99 113.085 147.834 -86.3629 350.983 -88.8056 116.439 -330.103 PRESSAVG: 40681000 15.9106 -2.20513 7.27422 -2.20513 -25.7589 32.9751 7.27422 32.9751 -2.13097 GPRESSAVG: 40681000 18.0752 -1.33695 8.10065 -1.91182 -24.7148 31.4251 9.68021 31.6368 -2.20103 TIMING: 40681000 CPU: 18471.7, 0.00927212/step Wall: 18471.7, 0.00927212/step, 24.0019 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40681000 1876.1521 10392.3937 6870.5138 87.8467 -81384.2496 486.9179 0.0000 0.0000 24474.9017 -37195.5235 311.0302 -61670.4252 -37012.9262 308.8515 -151.5517 -143.0097 350090.4591 -3.9931 -2.9469 PRESSURE: 40681500 -389.502 100.359 174.614 100.359 -423.306 2.06321 174.614 2.06322 320.997 GPRESSURE: 40681500 -267.247 206.339 73.8628 135.852 -264.999 96.3675 15.7809 200.38 129.57 PRESSAVG: 40681500 -9.59555 36.5776 -29.6625 36.5776 2.3509 -34.4154 -29.6625 -34.4154 9.87058 GPRESSAVG: 40681500 -10.8798 37.6545 -29.114 36.9333 5.13532 -34.8293 -28.42 -34.6971 9.25558 TIMING: 40681500 CPU: 18476.3, 0.00930259/step Wall: 18476.3, 0.00930259/step, 24.0795 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40681500 1879.7048 10333.4624 6885.2433 94.9284 -81273.8146 561.5455 0.0000 0.0000 24286.9867 -37231.9434 308.6422 -61518.9301 -37055.9895 309.3352 -163.9370 -134.2253 352046.0741 0.8753 1.1704 PRESSURE: 40682000 642.666 -8.7055 35.4988 -8.7055 465.554 -155.798 35.4988 -155.798 257.159 GPRESSURE: 40682000 593.716 -119.614 105.354 123.901 354.78 -158.373 44.1977 37.3793 431.637 PRESSAVG: 40682000 9.11511 -52.1522 -24.027 -52.1522 -11.6984 0.0500106 -24.027 0.0500107 15.5183 GPRESSAVG: 40682000 8.5977 -53.036 -23.5357 -51.8246 -13.0622 0.458899 -26.0961 -0.592793 17.3454 TIMING: 40682000 CPU: 18481, 0.0092547/step Wall: 18481, 0.0092547/step, 23.9542 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40682000 1888.8991 10409.5744 6959.6306 86.5417 -81553.6192 833.5208 0.0000 0.0000 24475.2500 -36900.2025 311.0347 -61375.4525 -36718.1579 308.7778 455.1262 460.0442 350184.7675 4.3117 4.2936 PRESSURE: 40682500 -112.742 93.8273 20.7518 93.8273 330.215 59.4992 20.7518 59.4992 1236.67 GPRESSURE: 40682500 5.33099 122.109 -26.4264 106.973 252.831 2.50152 91.7529 -99.9904 1233.6 PRESSAVG: 40682500 -31.7564 18.9604 -21.7337 18.9604 20.0631 -9.56249 -21.7337 -9.56249 20.2401 GPRESSAVG: 40682500 -31.4204 16.8919 -21.9869 20.494 17.9742 -11.8817 -19.9655 -9.25532 19.2984 TIMING: 40682500 CPU: 18485.6, 0.00924512/step Wall: 18485.6, 0.00924512/step, 23.9282 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40682500 1839.3273 10501.7161 6889.6040 95.3436 -81309.7994 690.9334 0.0000 0.0000 24479.0087 -36813.8664 311.0824 -61292.8750 -36639.1019 310.5378 484.7156 497.2526 351339.5629 2.8489 1.9507 LDB: ============= START OF LOAD BALANCING ============== 18488.1 LDB: ============== END OF LOAD BALANCING =============== 18488.1 LDB: =============== DONE WITH MIGRATION ================ 18488.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18488.4 LDB: Largest compute 454 load 0.042610 is 13.0% of average load 0.328527 LDB: Average compute 0.011208 is 3.4% of average load 0.328527 LDB: TIME 18488.4 LOAD: AVG 0.328527 MAX 0.358245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18488.4 LOAD: AVG 0.328527 MAX 0.358245 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18488.4 LOAD: AVG 0.328527 MAX 0.346079 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18488.4 LDB: =============== DONE WITH MIGRATION ================ 18488.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40683000 -559.798 -26.3857 -119.587 -26.3857 474.586 -95.4341 -119.587 -95.4341 -49.488 GPRESSURE: 40683000 -520.649 -17.6859 -187.974 158.688 326.651 98.8345 -140.28 -301.874 86.4792 PRESSAVG: 40683000 -54.4721 -7.50019 -47.5074 -7.50019 36.6815 -13.3356 -47.5074 -13.3356 -18.1669 GPRESSAVG: 40683000 -54.6035 -6.31486 -48.1191 -7.12583 37.1914 -11.9628 -48.5309 -12.259 -18.8427 TIMING: 40683000 CPU: 18490.3, 0.00932093/step Wall: 18490.3, 0.00932093/step, 24.1231 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40683000 1902.4547 10493.9393 6952.3584 91.6152 -81421.7352 508.3627 0.0000 0.0000 24299.2107 -37173.7941 308.7975 -61473.0049 -37008.8516 310.2801 -44.8999 -35.8395 351859.1529 -11.9859 -12.0849 PRESSURE: 40683500 -83.6042 -150.506 -225.541 -150.506 -104.803 -211.559 -225.541 -211.559 -92.63 GPRESSURE: 40683500 -139.82 -117.365 -255.67 -258.147 159.824 -147.896 -129.961 -140.725 -162.275 PRESSAVG: 40683500 -16.8713 -9.3393 -37.3049 -9.3393 -1.22411 -18.9263 -37.3049 -18.9263 -1.72892 GPRESSAVG: 40683500 -16.7872 -9.3045 -37.4673 -10.1425 -2.64816 -18.0333 -37.5357 -20.024 -3.7915 TIMING: 40683500 CPU: 18494.9, 0.00927811/step Wall: 18494.9, 0.00927811/step, 24.011 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40683500 1927.4241 10439.2202 6905.2445 89.9361 -81450.4078 665.5687 0.0000 0.0000 24564.7292 -36858.2851 312.1718 -61423.0143 -36676.4028 310.5260 -93.6790 -47.4234 351073.6769 -6.6081 -7.7423 PRESSURE: 40684000 372.419 239.358 6.64681 239.358 256.338 260.8 6.64681 260.8 504.231 GPRESSURE: 40684000 335.477 355.359 1.26591 300.779 373.826 310.861 -140.012 119.553 495.601 PRESSAVG: 40684000 54.8423 1.87684 -41.8973 1.87684 -0.363282 20.3914 -41.8973 20.3914 9.89989 GPRESSAVG: 40684000 53.5953 3.23182 -40.6527 0.695677 -0.0263979 21.2469 -40.6731 21.1971 11.2877 TIMING: 40684000 CPU: 18499.5, 0.00923891/step Wall: 18499.5, 0.00923891/step, 23.9083 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40684000 1954.9437 10428.8991 6847.0141 92.1120 -81590.7504 854.4579 0.0000 0.0000 24542.4544 -36870.8691 311.8887 -61413.3235 -36688.5662 310.4095 377.6629 401.6348 350964.1523 21.4596 21.6189 LDB: ============= START OF LOAD BALANCING ============== 18502.9 LDB: ============== END OF LOAD BALANCING =============== 18502.9 LDB: =============== DONE WITH MIGRATION ================ 18502.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18503.3 LDB: Largest compute 3309 load 0.042063 is 12.8% of average load 0.328443 LDB: Average compute 0.011203 is 3.4% of average load 0.328443 LDB: TIME 18503.3 LOAD: AVG 0.328443 MAX 0.355845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18503.3 LOAD: AVG 0.328443 MAX 0.355845 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18503.3 LOAD: AVG 0.328443 MAX 0.34609 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18503.3 LDB: =============== DONE WITH MIGRATION ================ 18503.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40684500 511.911 13.3314 160.173 13.3314 -231.182 214.15 160.173 214.15 162.659 GPRESSURE: 40684500 496.034 -123.625 120.652 28.0479 -142.442 140.613 301.185 262.736 125.46 PRESSAVG: 40684500 -0.289321 34.8172 -7.1827 34.8172 44.3298 -43.4003 -7.1827 -43.4003 -19.8565 GPRESSAVG: 40684500 0.790643 34.884 -6.94219 33.2433 44.2472 -43.324 -8.23295 -43.8098 -20.0599 TIMING: 40684500 CPU: 18504.1, 0.00923707/step Wall: 18504.1, 0.00923707/step, 23.9022 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40684500 1944.6945 10409.9001 6812.0704 92.9558 -81338.1023 501.4345 0.0000 0.0000 24514.9442 -37062.1028 311.5391 -61577.0470 -36886.9014 310.3884 147.7962 159.6839 351487.8022 8.0613 8.3260 PRESSURE: 40685000 -525.521 -0.911699 287.347 -0.911699 89.3884 -285.562 287.347 -285.562 -531.929 GPRESSURE: 40685000 -396.557 -255.916 276.226 95.6261 -49.7342 -205.857 244.081 -121.187 -464.797 PRESSAVG: 40685000 -21.5901 -5.9707 4.05386 -5.9707 -15.2546 -27.7945 4.05386 -27.7945 24.206 GPRESSAVG: 40685000 -22.7555 -4.79886 5.74628 -5.98287 -15.9111 -28.7348 1.20568 -26.4356 24.8901 TIMING: 40685000 CPU: 18508.8, 0.00923755/step Wall: 18508.8, 0.00923755/step, 23.9022 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40685000 1887.6520 10513.1191 6880.3398 80.9906 -81571.3953 736.5803 0.0000 0.0000 24287.9194 -37184.7940 308.6540 -61472.7134 -37008.3305 309.2276 -322.6873 -303.6959 351504.5083 -4.2129 -4.5922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40685000 WRITING COORDINATES TO DCD FILE AT STEP 40685000 WRITING COORDINATES TO RESTART FILE AT STEP 40685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40685500 -309.765 12.0785 68.9385 12.0785 -353.248 -243.638 68.9385 -243.638 -8.97016 GPRESSURE: 40685500 -294.518 114.129 74.3537 72.2437 -335.51 -202.121 -11.5193 -157.107 -15.3155 PRESSAVG: 40685500 0.886009 -44.1254 36.1621 -44.1254 -0.34909 53.9447 36.1621 53.9447 1.62359 GPRESSAVG: 40685500 0.688797 -43.8224 34.5344 -42.7627 0.118379 56.0538 36.305 53.5549 1.25742 TIMING: 40685500 CPU: 18513.4, 0.00923682/step Wall: 18513.4, 0.00923682/step, 23.899 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40685500 1883.3885 10400.1975 6907.4882 87.7407 -81423.7167 668.2159 0.0000 0.0000 24315.8903 -37160.7956 309.0095 -61476.6859 -36992.8001 310.2411 -223.9946 -215.1146 350859.9359 0.7202 0.6882 LDB: ============= START OF LOAD BALANCING ============== 18517.7 LDB: ============== END OF LOAD BALANCING =============== 18517.7 LDB: =============== DONE WITH MIGRATION ================ 18517.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18518 LDB: Largest compute 1184 load 0.039974 is 12.2% of average load 0.327655 LDB: Average compute 0.011187 is 3.4% of average load 0.327655 LDB: TIME 18518 LOAD: AVG 0.327655 MAX 0.355216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18518 LOAD: AVG 0.327655 MAX 0.355216 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18518 LOAD: AVG 0.327655 MAX 0.345219 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18518 LDB: =============== DONE WITH MIGRATION ================ 18518 Info: useSync: 1 useProxySync: 0 PRESSURE: 40686000 -602.614 -291.705 166.933 -291.705 607.945 -303.946 166.933 -303.946 -476.484 GPRESSURE: 40686000 -529.384 -295.037 65.5495 -357.326 510.808 -378.832 303.857 -179.384 -391.829 PRESSAVG: 40686000 -7.72628 53.8972 13.5623 53.8972 48.5874 -21.4742 13.5623 -21.4742 25.2824 GPRESSAVG: 40686000 -7.8073 55.223 13.9001 53.0942 47.911 -24.0416 15.9327 -19.6106 25.2192 TIMING: 40686000 CPU: 18518, 0.00920344/step Wall: 18518, 0.00920344/step, 23.8113 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40686000 1935.0792 10547.2911 6904.7573 94.5473 -81288.2475 553.9196 0.0000 0.0000 24299.3156 -36953.3375 308.7989 -61252.6531 -36780.0543 310.5132 -157.0510 -136.8016 350426.3204 22.0479 21.7743 PRESSURE: 40686500 -99.0002 15.3542 -571.688 15.3542 -229.966 -592.856 -571.688 -592.856 61.4137 GPRESSURE: 40686500 -221.241 97.1387 -522.961 147.892 -21.6482 -566.2 -370.981 -768.585 119.619 PRESSAVG: 40686500 -6.59034 9.12037 -6.03534 9.12037 29.363 -22.1596 -6.03534 -22.1596 31.9474 GPRESSAVG: 40686500 -5.09718 9.72616 -6.38871 7.39365 29.9457 -22.9075 -6.98619 -24.3658 31.4455 TIMING: 40686500 CPU: 18522.6, 0.00924777/step Wall: 18522.6, 0.00924777/step, 23.9247 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40686500 1873.7381 10581.5393 6921.4067 88.3783 -81363.1569 478.3141 0.0000 0.0000 24544.7566 -36875.0237 311.9180 -61419.7802 -36697.0138 310.7287 -89.1842 -41.0900 350726.0188 18.2400 18.7647 PRESSURE: 40687000 -199.3 187.126 234.427 187.126 462.889 -165.729 234.427 -165.729 784.627 GPRESSURE: 40687000 -202.528 93.1381 226.075 292.88 532.097 -173.679 211.594 4.53306 791.501 PRESSAVG: 40687000 -1.55054 39.2429 24.9434 39.2429 35.0027 -14.9621 24.9434 -14.9621 -5.07764 GPRESSAVG: 40687000 -0.502716 38.9826 24.9505 41.3287 33.0457 -14.9111 24.3536 -13.3395 -4.52005 TIMING: 40687000 CPU: 18527.2, 0.00923656/step Wall: 18527.2, 0.00923656/step, 23.8945 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40687000 1880.3407 10512.9319 6922.9744 91.4510 -81419.9655 800.2893 0.0000 0.0000 24309.9030 -36902.0750 308.9334 -61211.9781 -36724.7925 311.4981 349.4051 373.6903 351493.8640 9.4582 9.3410 LDB: ============= START OF LOAD BALANCING ============== 18532.4 LDB: ============== END OF LOAD BALANCING =============== 18532.4 LDB: =============== DONE WITH MIGRATION ================ 18532.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18532.8 LDB: Largest compute 1184 load 0.042065 is 12.8% of average load 0.329423 LDB: Average compute 0.011219 is 3.4% of average load 0.329423 LDB: TIME 18532.8 LOAD: AVG 0.329423 MAX 0.351795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18532.8 LOAD: AVG 0.329423 MAX 0.351795 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18532.8 LOAD: AVG 0.329423 MAX 0.347255 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18532.8 LDB: =============== DONE WITH MIGRATION ================ 18532.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40687500 609.243 -313.907 -65.1006 -313.907 -91.4718 63.2159 -65.1006 63.2159 -247.103 GPRESSURE: 40687500 591.931 -284.582 -53.6582 -352.927 -40.192 141.923 -196.388 65.6867 -223.628 PRESSAVG: 40687500 -7.68692 -9.53401 31.0013 -9.53401 -12.3682 -6.33155 31.0013 -6.33155 -2.37457 GPRESSAVG: 40687500 -7.21312 -7.53501 30.4573 -8.16505 -14.1324 -5.377 31.6072 -4.141 -4.50047 TIMING: 40687500 CPU: 18531.8, 0.0092312/step Wall: 18531.8, 0.0092312/step, 23.8793 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40687500 1881.5358 10567.8393 6932.5149 96.6495 -81406.7431 597.5709 0.0000 0.0000 24372.0811 -36958.5517 309.7236 -61330.6328 -36775.0109 310.5264 90.2226 109.3706 350200.5851 -7.4766 -8.6153 PRESSURE: 40688000 257.537 -55.3575 -386.831 -55.3575 328.889 -78.2458 -386.831 -78.2458 55.1653 GPRESSURE: 40688000 419.198 60.2223 -371.002 -64.3827 152.778 -88.4353 -202.953 -52.7642 167.827 PRESSAVG: 40688000 10.7109 51.9317 -23.7496 51.9317 32.8001 -87.7792 -23.7496 -87.7792 -21.2202 GPRESSAVG: 40688000 10.5757 53.1303 -23.4473 52.6801 33.3894 -89.5247 -23.6585 -89.7729 -21.5198 TIMING: 40688000 CPU: 18536.5, 0.00927279/step Wall: 18536.5, 0.00927279/step, 23.9856 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40688000 1870.5589 10358.3422 6871.0332 95.7466 -81341.4395 635.6716 0.0000 0.0000 24517.9928 -36992.0942 311.5778 -61510.0870 -36806.3506 310.6529 213.8639 246.6012 349890.0804 7.4303 7.4817 PRESSURE: 40688500 521.65 -178.347 -240.392 -178.347 135.741 -326.803 -240.392 -326.803 313.854 GPRESSURE: 40688500 348.77 -136.173 -302.484 -57.8536 281.181 -177.528 -107.107 -134.019 363.571 PRESSAVG: 40688500 -9.95836 -11.5679 -37.4447 -11.5679 54.8778 -11.2253 -37.4447 -11.2253 -30.9355 GPRESSAVG: 40688500 -8.56019 -10.5364 -36.2235 -12.471 54.2702 -10.8359 -35.1238 -12.4935 -32.1615 TIMING: 40688500 CPU: 18541.1, 0.00924348/step Wall: 18541.1, 0.00924348/step, 23.9085 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40688500 1923.2784 10480.5263 6847.1719 96.9271 -81305.8369 664.6118 0.0000 0.0000 24450.4045 -36842.9168 310.7189 -61293.3213 -36670.2638 310.2484 323.7483 331.1739 350447.8875 4.6613 4.5162 LDB: ============= START OF LOAD BALANCING ============== 18547.2 LDB: ============== END OF LOAD BALANCING =============== 18547.2 LDB: =============== DONE WITH MIGRATION ================ 18547.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18547.6 LDB: Largest compute 1272 load 0.040379 is 12.3% of average load 0.327688 LDB: Average compute 0.011213 is 3.4% of average load 0.327688 LDB: TIME 18547.6 LOAD: AVG 0.327688 MAX 0.348327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18547.6 LOAD: AVG 0.327688 MAX 0.348327 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18547.6 LOAD: AVG 0.327688 MAX 0.344981 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18547.6 LDB: =============== DONE WITH MIGRATION ================ 18547.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40689000 439.616 137.914 -87.3659 137.914 195.144 7.19235 -87.3659 7.19235 45.1898 GPRESSURE: 40689000 473.757 127.88 55.6545 305.762 150.697 13.4437 36.2583 -57.1433 113.031 PRESSAVG: 40689000 -16.0954 -4.91348 32.0533 -4.91348 -15.459 46.0049 32.0533 46.0049 4.2951 GPRESSAVG: 40689000 -14.5329 -2.77705 31.6469 -3.98245 -15.4483 44.9853 31.3248 47.5942 4.58296 TIMING: 40689000 CPU: 18545.7, 0.0092322/step Wall: 18545.7, 0.00923221/step, 23.8781 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40689000 1886.3096 10554.2810 6860.5848 94.9914 -81057.3721 643.8634 0.0000 0.0000 24217.5421 -36799.7998 307.7597 -61017.3419 -36630.6981 311.0889 226.6499 245.8286 351490.4347 -9.0865 -8.4661 PRESSURE: 40689500 110.975 228.227 -17.5988 228.227 201.26 111.126 -17.5988 111.126 610.19 GPRESSURE: 40689500 80.838 175.687 -40.5986 306.625 222.168 0.16765 232.215 278.854 613.629 PRESSAVG: 40689500 -9.27811 -0.749732 30.3457 -0.749732 52.0892 30.9726 30.3457 30.9726 -33.2303 GPRESSAVG: 40689500 -8.05053 0.298953 30.1737 -1.50913 52.6376 32.8164 30.1469 31.701 -34.3349 TIMING: 40689500 CPU: 18550.3, 0.00926107/step Wall: 18550.3, 0.00926107/step, 23.9514 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40689500 1803.9304 10385.4505 6916.6008 78.4191 -81391.6960 714.9255 0.0000 0.0000 24396.6937 -37095.6760 310.0364 -61492.3697 -36904.8591 310.6000 307.4748 305.5449 350733.9938 3.1936 3.4174 WRITING COORDINATES TO DCD FILE AT STEP 40690000 WRITING COORDINATES TO RESTART FILE AT STEP 40690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40690000 344.234 -131.287 -143.189 -131.287 9.05832 -146.611 -143.189 -146.611 246.495 GPRESSURE: 40690000 400.062 15.6426 -233.525 -89.4242 -5.90338 -26.7809 -137.29 -32.1025 237.919 PRESSAVG: 40690000 -30.2948 0.00704253 14.5607 0.00704257 32.9429 29.8648 14.5607 29.8648 -33.6286 GPRESSAVG: 40690000 -30.922 -0.887026 13.6306 -0.0851321 30.4608 31.3848 14.9408 29.7468 -34.0751 TIMING: 40690000 CPU: 18555, 0.00930087/step Wall: 18555, 0.00930087/step, 24.0531 hours remaining, 3865.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40690000 1944.5979 10419.5604 6907.5267 88.9585 -81351.2621 667.3019 0.0000 0.0000 24248.8112 -37074.5056 308.1570 -61323.3167 -36899.2773 309.8215 199.9293 210.6924 351398.7277 -10.3269 -11.5121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40690000 PRESSURE: 40690500 -97.8248 -66.0899 -357.266 -66.0899 13.2388 3.90524 -357.266 3.90524 -249.961 GPRESSURE: 40690500 -46.6541 -181.945 -366.611 47.8437 -113.432 -48.119 -135.457 188.104 -160.833 PRESSAVG: 40690500 -11.2483 -13.5378 25.4136 -13.5378 7.44736 10.5453 25.4136 10.5453 -20.7256 GPRESSAVG: 40690500 -11.3995 -13.462 25.9144 -14.4884 7.36079 10.6957 25.9804 8.45781 -20.8413 TIMING: 40690500 CPU: 18559.6, 0.00921165/step Wall: 18559.6, 0.00921165/step, 23.8211 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40690500 1867.6558 10516.9278 6916.6263 80.4030 -81468.6856 692.0167 0.0000 0.0000 24517.5949 -36877.4611 311.5728 -61395.0560 -36701.1199 309.9690 -111.5157 -106.9730 352700.6624 -8.1755 -8.2933 LDB: ============= START OF LOAD BALANCING ============== 18562.1 LDB: ============== END OF LOAD BALANCING =============== 18562.1 LDB: =============== DONE WITH MIGRATION ================ 18562.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18562.4 LDB: Largest compute 454 load 0.044007 is 13.4% of average load 0.328863 LDB: Average compute 0.011205 is 3.4% of average load 0.328863 LDB: TIME 18562.4 LOAD: AVG 0.328863 MAX 0.348984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18562.4 LOAD: AVG 0.328863 MAX 0.348984 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18562.4 LOAD: AVG 0.328863 MAX 0.346581 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18562.4 LDB: =============== DONE WITH MIGRATION ================ 18562.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40691000 -117.414 113.636 76.2343 113.636 81.428 228.253 76.2343 228.253 -1.72529 GPRESSURE: 40691000 -265.404 -154.626 -81.7049 -2.22603 208.642 223.161 69.0777 46.7839 91.438 PRESSAVG: 40691000 17.2676 -9.65238 -3.75404 -9.65238 -24.7042 16.7653 -3.75404 16.7653 38.0294 GPRESSAVG: 40691000 15.952 -7.67601 -3.96763 -10.713 -23.7215 16.2131 -3.42857 22.0234 38.3993 TIMING: 40691000 CPU: 18564.2, 0.00929613/step Wall: 18564.2, 0.00929613/step, 24.0383 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40691000 1931.9545 10397.1511 6921.0809 91.3623 -81472.2551 690.9673 0.0000 0.0000 24269.6509 -37170.0882 308.4219 -61439.7391 -36998.4084 310.3637 -12.5705 11.5587 352289.5004 10.1976 10.2099 PRESSURE: 40691500 50.8737 -52.2161 213.331 -52.2161 -15.6577 77.1213 213.331 77.1213 -333.777 GPRESSURE: 40691500 14.6879 -171.672 164.098 159.41 -9.22166 3.80887 140.644 -109.302 -201.751 PRESSAVG: 40691500 22.4717 -65.7625 -8.67865 -65.7625 -14.9093 5.60365 -8.67865 5.60365 -1.03776 GPRESSAVG: 40691500 20.9382 -63.9825 -10.333 -65.5218 -14.6203 7.70547 -10.5546 1.50677 -0.692285 TIMING: 40691500 CPU: 18568.9, 0.00923253/step Wall: 18568.9, 0.00923252/step, 23.8725 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40691500 1973.2979 10531.0317 6934.4114 98.3889 -81726.6270 888.8627 0.0000 0.0000 24367.6862 -36932.9483 309.6677 -61300.6344 -36748.8888 309.9626 -99.5203 -65.4282 351312.3805 2.1749 1.8752 PRESSURE: 40692000 17.1304 187.938 407.741 187.938 -182.806 -121.214 407.741 -121.214 -307.467 GPRESSURE: 40692000 42.2746 81.9284 355.107 65.0057 -43.3351 -143.995 359.74 18.9099 -378.744 PRESSAVG: 40692000 -43.9113 29.8776 71.8408 29.8776 51.939 8.10635 71.8408 8.10635 22.6721 GPRESSAVG: 40692000 -43.9438 28.0366 73.3484 29.1646 54.3961 10.1181 69.2686 11.0185 21.296 TIMING: 40692000 CPU: 18573.5, 0.00922935/step Wall: 18573.5, 0.00922935/step, 23.863 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40692000 1928.8521 10310.2097 6876.8154 90.0966 -81565.9019 690.8259 0.0000 0.0000 24630.9189 -37038.1832 313.0129 -61669.1021 -36855.3258 310.5480 -157.7142 -126.6013 351386.4463 10.2332 10.5828 LDB: ============= START OF LOAD BALANCING ============== 18576.9 LDB: ============== END OF LOAD BALANCING =============== 18576.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18576.9 LDB: ============= START OF LOAD BALANCING ============== 18577.2 LDB: Largest compute 3083 load 0.044937 is 13.6% of average load 0.330387 LDB: Average compute 0.011265 is 3.4% of average load 0.330387 LDB: TIME 18577.2 LOAD: AVG 0.330387 MAX 0.356134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18577.2 LOAD: AVG 0.330387 MAX 0.356134 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18577.2 LOAD: AVG 0.330387 MAX 0.348287 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18577.2 LDB: =============== DONE WITH MIGRATION ================ 18577.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40692500 -479.584 203.219 -330.965 203.219 -363.312 -442.345 -330.965 -442.345 -186.857 GPRESSURE: 40692500 -508.517 142.226 -373.691 375.781 -419.061 -293.79 -459.387 -413.186 -60.6904 PRESSAVG: 40692500 -12.4078 21.9162 -19.3345 21.9162 -8.87188 -4.52323 -19.3345 -4.52323 6.39017 GPRESSAVG: 40692500 -11.751 23.1242 -19.6778 23.5576 -10.6915 -4.07013 -19.0443 -3.90888 8.73132 TIMING: 40692500 CPU: 18578.1, 0.00928442/step Wall: 18578.1, 0.00928442/step, 24.0041 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40692500 1974.8165 10490.4953 6918.9614 96.0200 -81607.4015 649.3777 0.0000 0.0000 24461.9882 -37015.7425 310.8661 -61477.7307 -36847.5485 310.6867 -343.2511 -329.4230 350314.2487 -4.9632 -4.5704 PRESSURE: 40693000 -530.275 352.866 274.25 352.866 -222.689 -73.6182 274.25 -73.6182 -162.48 GPRESSURE: 40693000 -350.209 316.635 310.189 367.074 -259.552 -93.7114 229.249 -107.586 -232.489 PRESSAVG: 40693000 -53.6155 8.99091 12.6341 8.99091 -6.24024 10.3108 12.6341 10.3108 12.6259 GPRESSAVG: 40693000 -53.8888 10.0555 11.3499 4.76959 -4.86574 8.81724 13.3379 8.77922 11.8043 TIMING: 40693000 CPU: 18582.7, 0.00926971/step Wall: 18582.7, 0.00926971/step, 23.9648 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40693000 1856.1297 10408.7595 6893.9442 89.7226 -81347.5357 668.8104 0.0000 0.0000 24250.2495 -37179.9198 308.1753 -61430.1693 -37001.0700 309.9120 -305.1476 -280.7498 351143.1949 -15.7433 -15.6501 PRESSURE: 40693500 -133.858 -306.392 214.422 -306.392 197.982 -129.455 214.422 -129.455 -193.569 GPRESSURE: 40693500 -133.992 -145.362 72.276 -36.2851 244.028 -5.94085 152.584 -257.164 -112.494 PRESSAVG: 40693500 9.49097 19.6429 1.07838 19.6429 15.9601 -34.2518 1.07838 -34.2518 -3.42525 GPRESSAVG: 40693500 8.96246 19.6069 2.90527 18.9191 15.9379 -33.419 -1.29692 -35.063 -3.2608 TIMING: 40693500 CPU: 18587.4, 0.00925467/step Wall: 18587.4, 0.00925467/step, 23.9246 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40693500 1952.4224 10417.6860 6943.1118 92.4680 -81836.8267 712.3898 0.0000 0.0000 24165.0845 -37553.6642 307.0930 -61718.7487 -37384.4755 308.6358 -43.1483 -0.8194 348562.0924 7.3419 7.2132 LDB: ============= START OF LOAD BALANCING ============== 18591.7 LDB: ============== END OF LOAD BALANCING =============== 18591.7 LDB: =============== DONE WITH MIGRATION ================ 18591.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18592 LDB: Largest compute 3083 load 0.041663 is 12.6% of average load 0.330026 LDB: Average compute 0.011290 is 3.4% of average load 0.330026 LDB: TIME 18592.1 LOAD: AVG 0.330026 MAX 0.360618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3865.39 MB LDB: TIME 18592.1 LOAD: AVG 0.330026 MAX 0.360618 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: TIME 18592.1 LOAD: AVG 0.330026 MAX 0.346906 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3865.39 MB LDB: ============== END OF LOAD BALANCING =============== 18592.1 LDB: =============== DONE WITH MIGRATION ================ 18592.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40694000 106.472 -100.42 -60.8679 -100.42 168.754 -36.0658 -60.8679 -36.0658 -316.105 GPRESSURE: 40694000 231.199 14.5932 -220.302 33.2249 185.365 -82.1269 -123.067 66.1318 -347.292 PRESSAVG: 40694000 -23.8343 34.8155 -6.15251 34.8155 46.7737 -37.1308 -6.15251 -37.1308 22.9198 GPRESSAVG: 40694000 -25.5808 34.4861 -6.48356 34.9244 49.4941 -38.9525 -6.27255 -37.5234 23.5984 TIMING: 40694000 CPU: 18592, 0.00926598/step Wall: 18592, 0.00926598/step, 23.9526 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40694000 1941.4513 10430.4515 6921.4807 86.5813 -81639.1151 746.2955 0.0000 0.0000 24238.3773 -37274.4775 308.0245 -61512.8548 -37107.1686 308.1641 -13.6263 23.0905 349134.2406 15.2864 15.8372 PRESSURE: 40694500 -333.593 -196.274 -248.927 -196.274 781.234 -257.302 -248.927 -257.302 129.12 GPRESSURE: 40694500 -355.316 -212.729 -218.034 -208.975 797.001 -189.015 -273.477 -245.133 197.911 PRESSAVG: 40694500 7.99644 5.17788 -37.4016 5.17788 18.8704 -8.92198 -37.4016 -8.92198 -3.1067 GPRESSAVG: 40694500 8.11772 4.46519 -39.623 4.65839 18.3241 -8.59041 -37.7188 -8.21936 -2.93222 TIMING: 40694500 CPU: 18596.6, 0.00927298/step Wall: 18596.6, 0.00927298/step, 23.9694 hours remaining, 3865.394531 MB of memory in use. ENERGY: 40694500 1882.1887 10367.4343 6883.2415 90.7851 -81482.0690 677.6098 0.0000 0.0000 24249.7270 -37331.0826 308.1687 -61580.8096 -37167.1271 309.4414 192.2535 213.1986 349279.2180 7.9200 7.8365 WRITING COORDINATES TO DCD FILE AT STEP 40695000 WRITING COORDINATES TO RESTART FILE AT STEP 40695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40695000 44.9209 300.413 -41.8561 300.413 -104.792 19.345 -41.8561 19.345 -424.995 GPRESSURE: 40695000 71.4281 227.677 -72.9662 155.49 -172.596 16.3861 -94.0111 -4.55457 -292.059 PRESSAVG: 40695000 -17.6792 -2.8987 -6.23972 -2.8987 87.5273 -55.0632 -6.23972 -55.0632 14.3355 GPRESSAVG: 40695000 -18.3595 -1.25885 -7.7046 -3.30894 88.4396 -57.2505 -5.08056 -56.3544 13.796 TIMING: 40695000 CPU: 18601.3, 0.00935673/step Wall: 18601.3, 0.00935673/step, 24.1846 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40695000 1918.3130 10449.3877 6902.6190 82.4672 -81302.2188 646.7265 0.0000 0.0000 24466.4635 -36836.2418 310.9230 -61302.7053 -36656.7056 309.9029 -161.6220 -131.0753 351539.2095 28.0612 27.9587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40695000 LDB: ============= START OF LOAD BALANCING ============== 18606.6 LDB: ============== END OF LOAD BALANCING =============== 18606.6 LDB: =============== DONE WITH MIGRATION ================ 18606.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18606.9 LDB: Largest compute 3310 load 0.041100 is 12.5% of average load 0.328364 LDB: Average compute 0.011241 is 3.4% of average load 0.328364 LDB: TIME 18606.9 LOAD: AVG 0.328364 MAX 0.357142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18606.9 LOAD: AVG 0.328364 MAX 0.357142 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18606.9 LOAD: AVG 0.328364 MAX 0.345366 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18606.9 LDB: =============== DONE WITH MIGRATION ================ 18606.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40695500 341.066 324.838 322.03 324.838 132.535 45.115 322.03 45.115 -133.807 GPRESSURE: 40695500 192.81 340.158 214.264 349.903 264.275 -176.59 356.025 -117.283 -50.6128 PRESSAVG: 40695500 -48.1813 31.8607 -0.875816 31.8607 45.6603 -50.7119 -0.875816 -50.7119 -7.77716 GPRESSAVG: 40695500 -50.2896 31.7103 -1.02177 33.5627 43.9127 -49.206 -0.482813 -50.6293 -7.41284 TIMING: 40695500 CPU: 18606, 0.00928418/step Wall: 18606, 0.00928418/step, 23.9957 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40695500 1918.4577 10541.9380 6862.4766 100.8700 -81008.7145 435.6075 0.0000 0.0000 24235.9009 -36913.4637 307.9930 -61149.3646 -36736.7189 310.6594 113.2647 135.4906 350545.1284 -3.4327 -4.5966 PRESSURE: 40696000 -117.56 -130.541 -312.144 -130.541 377.058 -36.6648 -312.144 -36.6648 408.884 GPRESSURE: 40696000 -41.3416 -133.358 -346.51 -63.479 504.839 -25.8414 -165.108 -48.0833 281.2 PRESSAVG: 40696000 1.91905 37.0613 -35.0169 37.0613 39.4635 -16.0632 -35.0169 -16.0632 5.05688 GPRESSAVG: 40696000 2.30617 37.5858 -34.7911 35.679 38.1353 -15.2518 -35.4554 -17.6006 3.62304 TIMING: 40696000 CPU: 18610.6, 0.00923379/step Wall: 18610.6, 0.00923379/step, 23.8642 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40696000 1922.0129 10313.4634 6867.7625 76.4225 -81138.9494 528.1143 0.0000 0.0000 24293.4751 -37137.6988 308.7246 -61431.1739 -36961.9613 310.5662 222.7939 248.2324 350245.3031 15.4798 14.6882 PRESSURE: 40696500 266.61 -343.202 130.071 -343.202 180.799 205.562 130.071 205.562 501.046 GPRESSURE: 40696500 250.931 -217.63 251.832 -77.5868 188.185 228.397 78.5221 221.232 544.557 PRESSAVG: 40696500 -1.93213 -3.37401 16.6979 -3.37401 -28.1353 9.38562 16.6979 9.38562 3.95519 GPRESSAVG: 40696500 -1.00093 -5.27039 16.0889 -4.10522 -28.1264 11.2354 16.2664 11.6713 3.10975 TIMING: 40696500 CPU: 18615.2, 0.00924414/step Wall: 18615.2, 0.00924414/step, 23.8897 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40696500 1887.8244 10405.7263 6887.5460 87.3926 -81166.9419 625.4733 0.0000 0.0000 24491.6946 -36781.2846 311.2436 -61272.9792 -36612.5784 310.5122 316.1516 327.8913 351277.8358 -8.7041 -8.6725 LDB: ============= START OF LOAD BALANCING ============== 18621.4 LDB: ============== END OF LOAD BALANCING =============== 18621.4 LDB: =============== DONE WITH MIGRATION ================ 18621.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18621.7 LDB: Largest compute 3084 load 0.043413 is 13.2% of average load 0.329870 LDB: Average compute 0.011238 is 3.4% of average load 0.329870 LDB: TIME 18621.8 LOAD: AVG 0.32987 MAX 0.351484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18621.8 LOAD: AVG 0.32987 MAX 0.351484 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18621.8 LOAD: AVG 0.32987 MAX 0.34767 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18621.8 LDB: =============== DONE WITH MIGRATION ================ 18621.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40697000 -890.538 -163.327 257.754 -163.327 -517.868 116.163 257.754 116.163 -21.4298 GPRESSURE: 40697000 -861.789 -97.6369 333.118 -206.501 -530.409 61.499 351.645 78.6913 44.8065 PRESSAVG: 40697000 3.7235 -70.0588 -11.5465 -70.0588 -1.65462 -0.997849 -11.5465 -0.997849 -17.2804 GPRESSAVG: 40697000 4.95446 -70.162 -11.9655 -71.5059 -2.25751 -1.05667 -11.8883 -1.89847 -17.6223 TIMING: 40697000 CPU: 18619.9, 0.00930064/step Wall: 18619.9, 0.00930064/step, 24.0344 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40697000 1997.1495 10553.7010 6869.6864 82.0831 -81252.1440 451.4563 0.0000 0.0000 24399.6685 -36898.3992 310.0742 -61298.0677 -36719.1648 310.9978 -476.6120 -449.1305 350208.1549 -5.0705 -4.9751 PRESSURE: 40697500 -272.815 70.7066 -189.854 70.7066 315.907 -3.31286 -189.854 -3.31286 -215.852 GPRESSURE: 40697500 -195.582 131.017 -151.764 136.413 158.81 -125.221 -240.117 104.702 -192.028 PRESSAVG: 40697500 14.1903 -46.888 -45.2447 -46.888 41.3191 -45.813 -45.2447 -45.813 -0.142164 GPRESSAVG: 40697500 13.4464 -46.7652 -45.0076 -46.8482 39.969 -44.9564 -46.5316 -46.043 -1.9875 TIMING: 40697500 CPU: 18624.5, 0.00925855/step Wall: 18624.5, 0.00925855/step, 23.9243 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40697500 1951.3266 10398.6260 6916.5875 89.6700 -81354.5060 592.8948 0.0000 0.0000 24356.9226 -37048.4784 309.5309 -61405.4010 -36869.2146 311.3544 -57.5868 -76.2665 349853.2779 18.4557 17.1426 PRESSURE: 40698000 174.834 167.118 -45.8184 167.118 329.506 -304.363 -45.8184 -304.363 95.1783 GPRESSURE: 40698000 141.953 120.875 -178.257 275.494 488.722 -75.8469 -171.212 -424.33 65.293 PRESSAVG: 40698000 -9.40529 -12.3928 -28.4107 -12.3928 7.13265 -62.7365 -28.4107 -62.7365 8.0408 GPRESSAVG: 40698000 -8.03279 -13.4289 -30.3997 -12.4227 6.19708 -65.2927 -28.2631 -64.1038 8.41187 TIMING: 40698000 CPU: 18629.1, 0.00930406/step Wall: 18629.1, 0.00930406/step, 24.0407 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40698000 1937.1215 10360.1863 6856.8198 90.5524 -81363.1432 694.9558 0.0000 0.0000 24177.6825 -37245.8249 307.2531 -61423.5074 -37062.8590 309.7801 199.8394 231.9893 349611.0915 1.9227 2.1921 PRESSURE: 40698500 27.6571 198.984 201.044 198.984 442.881 16.2171 201.044 16.2171 -657.953 GPRESSURE: 40698500 10.9128 127.318 154.031 374.796 432.517 36.6936 371.198 -101.158 -581.56 PRESSAVG: 40698500 -88.2542 21.4383 -47.189 21.4383 40.2522 -8.83655 -47.189 -8.83655 -8.93926 GPRESSAVG: 40698500 -88.9937 20.9964 -45.3765 20.6918 39.4387 -8.19487 -46.9995 -9.04515 -9.07532 TIMING: 40698500 CPU: 18633.8, 0.00931372/step Wall: 18633.8, 0.00931373/step, 24.0643 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40698500 1907.0615 10532.3440 6898.1052 89.8680 -81507.6424 504.4419 0.0000 0.0000 24409.5461 -37166.2757 310.1997 -61575.8217 -36989.0714 310.1980 -62.4716 -46.0433 348696.4416 -18.9804 -19.5434 LDB: ============= START OF LOAD BALANCING ============== 18636.3 LDB: ============== END OF LOAD BALANCING =============== 18636.3 LDB: =============== DONE WITH MIGRATION ================ 18636.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18636.6 LDB: Largest compute 3310 load 0.040724 is 12.3% of average load 0.330540 LDB: Average compute 0.011282 is 3.4% of average load 0.330540 LDB: TIME 18636.6 LOAD: AVG 0.33054 MAX 0.363346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18636.6 LOAD: AVG 0.33054 MAX 0.363346 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18636.6 LOAD: AVG 0.33054 MAX 0.348485 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18636.6 LDB: =============== DONE WITH MIGRATION ================ 18636.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40699000 -392.991 12.1092 -273.881 12.1092 -92.2328 -117.063 -273.881 -117.063 -542.056 GPRESSURE: 40699000 -259.405 44.2983 -180.564 -38.1884 -8.82825 -45.474 26.5909 -16.0756 -689.693 PRESSAVG: 40699000 -9.10575 -9.58635 54.241 -9.58635 15.5258 -11.5141 54.241 -11.5141 8.5343 GPRESSAVG: 40699000 -10.1836 -10.1482 53.8802 -9.27091 15.2504 -12.0892 54.8349 -10.9574 7.29857 TIMING: 40699000 CPU: 18638.5, 0.00935928/step Wall: 18638.5, 0.00935928/step, 24.1807 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40699000 1939.9928 10527.4874 6915.8514 88.5947 -81065.3464 480.6545 0.0000 0.0000 24239.0721 -36873.6934 308.0333 -61112.7656 -36701.6970 310.5182 -342.4264 -319.3085 349421.9272 4.9848 4.1218 PRESSURE: 40699500 -569.783 -206.629 38.085 -206.629 -512.226 367.121 38.085 367.121 -62.329 GPRESSURE: 40699500 -477.695 -46.0963 -73.5764 -114.943 -559.251 285.485 71.0597 376.409 7.45981 PRESSAVG: 40699500 -33.974 1.61354 2.18198 1.61354 -14.5546 -27.6437 2.18198 -27.6437 14.8099 GPRESSAVG: 40699500 -33.1393 3.85143 2.59685 1.43797 -13.5544 -28.1443 -1.05253 -29.7927 13.6917 TIMING: 40699500 CPU: 18643.2, 0.00935953/step Wall: 18643.2, 0.00935953/step, 24.1801 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40699500 1935.0575 10444.1020 6893.2671 91.1305 -81168.1819 585.9703 0.0000 0.0000 24343.7304 -36874.9242 309.3633 -61218.6545 -36688.9164 310.6145 -381.4459 -343.1621 350701.7002 -11.2396 -11.0007 WRITING COORDINATES TO DCD FILE AT STEP 40700000 WRITING COORDINATES TO RESTART FILE AT STEP 40700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40700000 -688.385 -111.044 207.283 -111.044 -217.639 61.2608 207.283 61.2608 136.35 GPRESSURE: 40700000 -631.357 31.9277 108.751 37.7243 -184.524 72.6573 179.517 37.9802 80.8174 PRESSAVG: 40700000 9.13512 80.8652 12.0264 80.8652 7.2982 1.06573 12.0264 1.06573 -9.3274 GPRESSAVG: 40700000 9.25645 78.799 12.3687 80.421 8.92487 2.01384 10.8242 2.25749 -10.8907 TIMING: 40700000 CPU: 18647.8, 0.00936368/step Wall: 18647.8, 0.00936368/step, 24.1895 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40700000 1880.5363 10447.2009 6936.8864 91.6207 -81583.9918 753.1308 0.0000 0.0000 24551.1676 -36923.4492 311.9994 -61474.6168 -36741.1792 310.9298 -256.5579 -245.0209 351139.0043 2.3686 2.4302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40700000 LDB: ============= START OF LOAD BALANCING ============== 18651.2 LDB: ============== END OF LOAD BALANCING =============== 18651.2 LDB: =============== DONE WITH MIGRATION ================ 18651.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18651.6 LDB: Largest compute 3084 load 0.041544 is 12.6% of average load 0.328821 LDB: Average compute 0.011223 is 3.4% of average load 0.328821 LDB: TIME 18651.6 LOAD: AVG 0.328821 MAX 0.361674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18651.6 LOAD: AVG 0.328821 MAX 0.361674 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18651.6 LOAD: AVG 0.328821 MAX 0.34669 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18651.6 LDB: =============== DONE WITH MIGRATION ================ 18651.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40700500 -654.849 -1.85565 -78.4886 -1.85565 155.604 168.771 -78.4886 168.771 -181.94 GPRESSURE: 40700500 -579.02 -47.9267 13.6357 -101.052 51.5256 152.224 77.56 -8.39575 -73.3293 PRESSAVG: 40700500 -37.2046 79.8033 26.0468 79.8033 4.33218 -9.30074 26.0468 -9.30074 23.0965 GPRESSAVG: 40700500 -35.9756 80.9011 23.668 79.7984 4.81977 -9.61309 26.2619 -9.51086 23.09 TIMING: 40700500 CPU: 18652.5, 0.00931017/step Wall: 18652.5, 0.00931017/step, 24.05 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40700500 1947.1095 10353.6530 6904.4813 85.3169 -81140.7371 375.7493 0.0000 0.0000 24363.1005 -37111.3266 309.6095 -61474.4270 -36935.3186 310.3074 -227.0616 -200.2746 350249.6422 -3.2586 -2.6886 PRESSURE: 40701000 6.11151 134.071 -456.352 134.071 400.88 -329.245 -456.352 -329.245 249.149 GPRESSURE: 40701000 -9.73201 55.4493 -246.674 -118.733 488.082 -142.769 -594.533 -433.283 203.439 PRESSAVG: 40701000 -17.1062 -1.54128 11.9218 -1.54128 3.64576 -27.2516 11.9218 -27.2516 -14.0665 GPRESSAVG: 40701000 -17.0042 -1.50732 12.8712 -1.05083 3.7596 -27.3992 10.5283 -26.8749 -13.2828 TIMING: 40701000 CPU: 18657.1, 0.0092691/step Wall: 18657.1, 0.0092691/step, 23.9426 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40701000 1836.1782 10366.4177 6933.5910 91.1884 -81275.2326 591.4773 0.0000 0.0000 24170.5826 -37285.7974 307.1629 -61456.3799 -37118.7539 310.2258 218.7137 227.2630 351103.9147 -9.1756 -8.8425 PRESSURE: 40701500 -20.8933 201.384 65.3323 201.384 591.841 -226.257 65.3323 -226.257 206.811 GPRESSURE: 40701500 48.404 127.056 11.7444 116.88 580.627 -262.453 100.755 -303.616 131.216 PRESSAVG: 40701500 -54.2456 43.8345 22.2858 43.8345 97.8213 -28.0989 22.2858 -28.0989 10.8825 GPRESSAVG: 40701500 -53.4285 44.8082 21.3254 44.2109 98.1149 -27.6087 24.3747 -28.9126 11.836 TIMING: 40701500 CPU: 18661.7, 0.00924651/step Wall: 18661.7, 0.00924651/step, 23.883 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40701500 1968.4752 10499.1636 6915.3928 86.7868 -81416.0398 740.1148 0.0000 0.0000 24335.0414 -36871.0652 309.2529 -61206.1067 -36697.8820 309.7203 259.2531 253.4158 349784.7497 18.1527 18.8408 LDB: ============= START OF LOAD BALANCING ============== 18666.1 LDB: ============== END OF LOAD BALANCING =============== 18666.1 LDB: =============== DONE WITH MIGRATION ================ 18666.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18666.4 LDB: Largest compute 454 load 0.046391 is 14.0% of average load 0.330498 LDB: Average compute 0.011274 is 3.4% of average load 0.330498 LDB: TIME 18666.4 LOAD: AVG 0.330498 MAX 0.365761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18666.4 LOAD: AVG 0.330498 MAX 0.365761 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18666.4 LOAD: AVG 0.330498 MAX 0.347751 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18666.5 LDB: =============== DONE WITH MIGRATION ================ 18666.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40702000 -160.214 194.615 175.583 194.615 -207.897 41.2472 175.583 41.2472 188.711 GPRESSURE: 40702000 -120.905 156.86 19.2189 42.2262 -170.422 37.0692 91.7729 -36.3982 151.203 PRESSAVG: 40702000 10.2619 60.7162 23.7179 60.7162 25.7488 -27.8937 23.7179 -27.8937 9.34225 GPRESSAVG: 40702000 11.388 61.4774 24.7223 59.9378 26.7866 -25.028 19.3445 -30.2918 9.08211 TIMING: 40702000 CPU: 18666.4, 0.00930325/step Wall: 18666.4, 0.00930324/step, 24.0282 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40702000 1942.3591 10366.3867 6909.0314 101.7368 -81324.7696 543.5631 0.0000 0.0000 24320.0502 -37141.6422 309.0624 -61461.6924 -36963.0316 310.1945 -59.8003 -46.7077 349786.3176 15.1176 15.7522 PRESSURE: 40702500 -70.15 -81.214 23.5325 -81.214 -93.109 172.876 23.5325 172.876 -234.305 GPRESSURE: 40702500 -86.9432 -72.2882 124.93 84.187 -70.3455 172.672 157.757 258.677 -254.765 PRESSAVG: 40702500 31.6047 6.93275 0.261178 6.93275 11.135 -4.98406 0.261178 -4.98406 -6.54621 GPRESSAVG: 40702500 31.7605 8.60819 -0.743872 7.32544 12.3222 -7.47172 2.10217 -5.68755 -6.66796 TIMING: 40702500 CPU: 18671, 0.00924716/step Wall: 18671, 0.00924716/step, 23.8821 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40702500 1892.7624 10530.7204 6924.3545 90.5015 -81443.2062 532.1513 0.0000 0.0000 24542.4510 -36930.2651 311.8887 -61472.7161 -36743.0949 310.3470 -132.5214 -137.3513 350606.0774 12.0645 12.4716 PRESSURE: 40703000 277.759 -186.407 -540.468 -186.407 360.307 -206.745 -540.468 -206.745 -473.946 GPRESSURE: 40703000 209.985 -134.708 -264.587 -239.265 515.843 -179.532 -417.199 -82.0991 -494.582 PRESSAVG: 40703000 29.85 -1.82978 -52.057 -1.82978 -12.5476 -14.6008 -52.057 -14.6008 19.4415 GPRESSAVG: 40703000 30.1871 -0.940026 -52.1536 0.407206 -11.3515 -13.7246 -52.8938 -12.4379 19.5257 TIMING: 40703000 CPU: 18675.7, 0.00931197/step Wall: 18675.7, 0.00931197/step, 24.0482 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40703000 1946.4123 10545.3656 6842.4260 91.0991 -81645.2130 717.2619 0.0000 0.0000 24513.4966 -36989.1516 311.5207 -61502.6482 -36806.6798 311.1097 54.7069 77.0820 348796.8125 12.2480 12.7871 LDB: ============= START OF LOAD BALANCING ============== 18680.9 LDB: ============== END OF LOAD BALANCING =============== 18680.9 LDB: =============== DONE WITH MIGRATION ================ 18680.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18681.3 LDB: Largest compute 454 load 0.042516 is 12.9% of average load 0.330323 LDB: Average compute 0.011287 is 3.4% of average load 0.330323 LDB: TIME 18681.3 LOAD: AVG 0.330323 MAX 0.364048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18681.3 LOAD: AVG 0.330323 MAX 0.364048 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18681.3 LOAD: AVG 0.330323 MAX 0.347673 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18681.3 LDB: =============== DONE WITH MIGRATION ================ 18681.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40703500 207.996 84.1553 -193.12 84.1553 378.488 -10.767 -193.12 -10.767 -682.009 GPRESSURE: 40703500 254.484 151.916 -184.584 -127.889 234.55 -117.174 -70.4994 117.111 -588.515 PRESSAVG: 40703500 42.4114 -5.56196 -16.739 -5.56196 -54.5272 -44.283 -16.739 -44.283 43.0145 GPRESSAVG: 40703500 43.3365 -5.4851 -14.8552 -5.76087 -53.7793 -44.6614 -17.983 -42.9424 43.5677 TIMING: 40703500 CPU: 18680.3, 0.00934202/step Wall: 18680.3, 0.00934202/step, 24.1245 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40703500 1902.5049 10503.9075 6904.5708 80.9355 -81491.4789 773.2695 0.0000 0.0000 24369.5425 -36956.7482 309.6913 -61326.2907 -36788.2282 311.6561 -31.8416 -33.1603 350033.5974 10.2996 11.0416 PRESSURE: 40704000 -233.77 -38.1933 -15.2581 -38.1933 67.6589 -33.78 -15.2581 -33.78 255.832 GPRESSURE: 40704000 -201.496 -67.3291 -156.173 -119.176 116.395 -113.445 -307.651 1.55421 264.876 PRESSAVG: 40704000 77.4126 -5.09381 -22.6244 -5.09381 -17.3635 -53.1942 -22.6244 -53.1942 -19.9903 GPRESSAVG: 40704000 76.3393 -5.28667 -23.1335 -3.19885 -17.8341 -54.2786 -23.2343 -52.7692 -20.326 TIMING: 40704000 CPU: 18685, 0.00924459/step Wall: 18685, 0.00924459/step, 23.8716 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40704000 1900.7564 10479.1275 6897.7587 83.1947 -81665.2467 815.4006 0.0000 0.0000 24542.7191 -36946.2897 311.8921 -61489.0089 -36770.0435 311.0606 29.9070 59.9252 348756.7853 13.3529 12.7264 PRESSURE: 40704500 -127.566 77.333 109.205 77.333 -735.921 -233.706 109.205 -233.706 -117.184 GPRESSURE: 40704500 -150.037 54.249 367.311 -73.3015 -713.738 -294.229 -24.1982 -183.101 -93.285 PRESSAVG: 40704500 0.516189 41.3493 11.0504 41.3493 -0.104594 -40.8987 11.0504 -40.8987 16.6105 GPRESSAVG: 40704500 1.705 42.2179 9.97593 40.9132 -0.547177 -40.068 11.569 -42.0732 15.7161 TIMING: 40704500 CPU: 18689.6, 0.00929939/step Wall: 18689.6, 0.00929939/step, 24.0118 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40704500 1958.9981 10510.9300 6936.4138 96.5717 -80960.6993 332.5861 0.0000 0.0000 24295.8530 -36829.3465 308.7549 -61125.1995 -36650.9595 311.5679 -326.8901 -319.0202 350048.5033 5.6740 5.6246 LDB: ============= START OF LOAD BALANCING ============== 18695.8 LDB: ============== END OF LOAD BALANCING =============== 18695.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18695.8 LDB: ============= START OF LOAD BALANCING ============== 18696.2 LDB: Largest compute 898 load 0.041044 is 12.5% of average load 0.329162 LDB: Average compute 0.011243 is 3.4% of average load 0.329162 LDB: TIME 18696.2 LOAD: AVG 0.329162 MAX 0.361667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18696.2 LOAD: AVG 0.329162 MAX 0.361667 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18696.2 LOAD: AVG 0.329162 MAX 0.346895 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18696.2 LDB: =============== DONE WITH MIGRATION ================ 18696.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40705000 WRITING COORDINATES TO RESTART FILE AT STEP 40705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40705000 -261.771 318.827 599.868 318.827 -226.731 101.79 599.868 101.79 -593.651 GPRESSURE: 40705000 -230.675 163.91 669.236 228.256 -277.023 9.34353 304.078 106.857 -488.59 PRESSAVG: 40705000 7.50602 7.88949 -18.8525 7.88949 -34.5736 -20.591 -18.8525 -20.591 28.9634 GPRESSAVG: 40705000 6.81467 5.05749 -20.2151 6.21492 -34.5161 -18.927 -18.5208 -22.4169 30.133 TIMING: 40705000 CPU: 18694.3, 0.00935928/step Wall: 18694.3, 0.00935928/step, 24.1652 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40705000 1935.6007 10553.2999 6895.3730 85.6512 -80770.5475 297.6059 0.0000 0.0000 24330.2871 -36672.7297 309.1925 -61003.0168 -36497.9053 311.9314 -360.7174 -332.0960 353151.0661 0.6319 0.8105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40705000 PRESSURE: 40705500 170.516 171.468 -182.993 171.468 -203.644 137.18 -182.993 137.18 -215.348 GPRESSURE: 40705500 69.4862 66.0263 -192.128 48.0452 -91.6717 199.894 -196.666 130.482 -223.194 PRESSAVG: 40705500 33.5118 35.4838 -32.9613 35.4838 -44.2813 32.8064 -32.9613 32.8064 -18.66 GPRESSAVG: 40705500 32.9117 37.7053 -33.456 35.6303 -43.716 32.9174 -32.0122 33.9955 -18.3173 TIMING: 40705500 CPU: 18699, 0.00931828/step Wall: 18699, 0.00931828/step, 24.058 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40705500 1929.8264 10376.5537 6883.5366 101.7533 -81401.9517 626.8088 0.0000 0.0000 24491.7369 -36991.7362 311.2442 -61483.4731 -36808.4181 311.3791 -82.8253 -81.7930 350529.9325 -9.8099 -9.7072 PRESSURE: 40706000 -232.696 -131.166 209.848 -131.166 -2.09399 -417.36 209.848 -417.36 -44.0219 GPRESSURE: 40706000 -171.922 -142.549 71.7644 -66.4242 91.5187 -407.091 5.81212 -488.601 -120.738 PRESSAVG: 40706000 79.0378 37.2148 -32.9313 37.2148 -31.7874 -38.3619 -32.9313 -38.3619 -35.0917 GPRESSAVG: 40706000 78.5573 38.8762 -35.1228 37.2618 -30.9041 -37.8554 -32.8506 -38.5737 -35.525 TIMING: 40706000 CPU: 18703.6, 0.00933067/step Wall: 18703.6, 0.00933068/step, 24.0887 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40706000 1855.5060 10372.3213 6940.5147 104.5157 -81262.5937 454.4626 0.0000 0.0000 24199.6511 -37335.6223 307.5323 -61535.2734 -37150.9415 309.1689 -92.9374 -67.0469 349761.0910 4.0529 4.0427 PRESSURE: 40706500 392.364 -203.696 56.2367 -203.696 -345.302 300.219 56.2367 300.219 85.1629 GPRESSURE: 40706500 304.186 -160.15 42.204 -260.359 -286.209 153.745 112.961 211.539 158.829 PRESSAVG: 40706500 -18.8555 30.9612 -32.8409 30.9612 -41.8116 9.71343 -32.8409 9.71343 18.8749 GPRESSAVG: 40706500 -17.6201 30.2486 -32.0819 32.8255 -41.5298 10.17 -34.8063 9.28201 19.4269 TIMING: 40706500 CPU: 18708.3, 0.00926658/step Wall: 18708.3, 0.00926658/step, 23.9219 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40706500 1901.5511 10363.0631 6833.1520 75.7993 -81452.7893 591.5792 0.0000 0.0000 24391.7652 -37295.8794 309.9737 -61687.6446 -37111.1060 309.7376 44.0748 58.9356 350158.1665 -13.9307 -13.2410 LDB: ============= START OF LOAD BALANCING ============== 18710.7 LDB: ============== END OF LOAD BALANCING =============== 18710.7 LDB: =============== DONE WITH MIGRATION ================ 18710.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18711.1 LDB: Largest compute 3084 load 0.039946 is 12.1% of average load 0.329566 LDB: Average compute 0.011260 is 3.4% of average load 0.329566 LDB: TIME 18711.1 LOAD: AVG 0.329566 MAX 0.355201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18711.1 LOAD: AVG 0.329566 MAX 0.355201 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18711.1 LOAD: AVG 0.329566 MAX 0.347171 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18711.1 LDB: =============== DONE WITH MIGRATION ================ 18711.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40707000 -399.995 166.017 124.385 166.017 -251.237 -53.5457 124.385 -53.5457 438.03 GPRESSURE: 40707000 -175.194 173.5 244.666 -24.7444 -317.235 -47.6083 217.659 -112.113 393.878 PRESSAVG: 40707000 50.1903 26.4463 -9.52558 26.4463 -9.35814 -14.8793 -9.52558 -14.8793 12.0028 GPRESSAVG: 40707000 51.6765 26.3561 -9.28551 26.8834 -9.85222 -15.9109 -10.179 -14.8911 11.8675 TIMING: 40707000 CPU: 18712.9, 0.00929476/step Wall: 18712.9, 0.00929477/step, 23.9934 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40707000 1933.0915 10385.1051 6899.0002 96.9852 -81441.1472 696.5782 0.0000 0.0000 24376.6761 -37053.7109 309.7820 -61430.3870 -36882.4541 310.2258 -71.0671 -32.8502 349985.9568 17.6117 17.8972 PRESSURE: 40707500 -238.008 144.249 68.9809 144.249 -80.6726 91.1966 68.9809 91.1966 -493.018 GPRESSURE: 40707500 -275.907 52.4323 80.2295 -12.3686 41.9043 96.8842 -28.7695 160.307 -562.812 PRESSAVG: 40707500 -3.48684 66.2726 26.7996 66.2726 15.4453 50.5288 26.7996 50.5288 -14.5178 GPRESSAVG: 40707500 -3.5879 65.6612 24.8661 63.7725 16.5521 53.7324 27.0368 49.964 -14.3602 TIMING: 40707500 CPU: 18717.5, 0.00928222/step Wall: 18717.5, 0.00928222/step, 23.9597 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40707500 1893.2482 10282.8428 6929.3300 91.6274 -81371.9006 543.9312 0.0000 0.0000 24311.5660 -37319.3550 308.9545 -61630.9211 -37148.3370 309.7137 -270.5663 -265.6048 349418.2910 -0.8531 -0.4653 PRESSURE: 40708000 14.0347 -289.371 47.595 -289.371 -342.192 339.564 47.595 339.564 280.301 GPRESSURE: 40708000 51.7926 -204.303 42.2396 -342.284 -280.865 186.06 107.246 325.129 217.086 PRESSAVG: 40708000 24.6771 -10.8725 43.6132 -10.8725 3.60831 18.1266 43.6132 18.1266 -15.6661 GPRESSAVG: 40708000 23.8064 -10.1781 44.2638 -10.9597 4.00444 18.0454 45.1868 18.7213 -15.4769 TIMING: 40708000 CPU: 18722.2, 0.00931001/step Wall: 18722.2, 0.00931001/step, 24.0302 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40708000 1917.5506 10546.2810 6876.9720 93.6658 -81294.1895 480.2494 0.0000 0.0000 24414.4530 -36965.0178 310.2620 -61379.4708 -36791.2851 309.9528 -15.9519 -3.9953 351457.4441 4.2064 4.1113 LDB: ============= START OF LOAD BALANCING ============== 18725.6 LDB: ============== END OF LOAD BALANCING =============== 18725.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18725.6 LDB: ============= START OF LOAD BALANCING ============== 18726 LDB: Largest compute 3084 load 0.041904 is 12.7% of average load 0.329045 LDB: Average compute 0.011239 is 3.4% of average load 0.329045 LDB: TIME 18726 LOAD: AVG 0.329045 MAX 0.355055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18726 LOAD: AVG 0.329045 MAX 0.355055 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18726 LOAD: AVG 0.329045 MAX 0.34681 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18726 LDB: =============== DONE WITH MIGRATION ================ 18726 Info: useSync: 1 useProxySync: 0 PRESSURE: 40708500 298.478 133.259 -353.575 133.259 577.737 30.1828 -353.575 30.1828 523.562 GPRESSURE: 40708500 322.254 82.2231 -374.082 218.833 456.707 139.753 -298.824 -210.45 617.562 PRESSAVG: 40708500 103.544 17.6282 72.3108 17.6282 -58.172 29.0214 72.3108 29.0214 13.2216 GPRESSAVG: 40708500 103.008 19.1224 70.8989 16.3441 -55.98 29.2999 74.1229 28.9447 13.4143 TIMING: 40708500 CPU: 18726.9, 0.0093295/step Wall: 18726.9, 0.0093295/step, 24.0792 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40708500 1900.3302 10382.9105 6898.1490 89.7236 -81618.1542 875.0482 0.0000 0.0000 24416.3127 -37055.6799 310.2857 -61471.9927 -36875.0710 310.1808 466.5922 465.5078 349959.2707 19.5312 20.1474 PRESSURE: 40709000 -204.694 46.8268 399.65 46.8268 -58.8008 92.9098 399.65 92.9098 483.717 GPRESSURE: 40709000 -153.601 -34.7304 544.856 183.855 -104.307 54.6532 272.392 240.507 517.76 PRESSAVG: 40709000 43.884 52.3531 19.1896 52.3531 -23.2857 56.1577 19.1896 56.1577 5.29359 GPRESSAVG: 40709000 44.2108 50.5559 19.094 53.9438 -23.2398 57.7627 16.9705 56.0989 4.41204 TIMING: 40709000 CPU: 18731.5, 0.00927601/step Wall: 18731.5, 0.00927601/step, 23.9398 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40709000 1911.6735 10386.6475 6945.1690 92.0213 -81235.8712 592.8305 0.0000 0.0000 24383.3010 -36924.2284 309.8662 -61307.5294 -36747.3808 309.8697 73.4072 86.6174 350233.7727 8.6306 8.4610 PRESSURE: 40709500 446.347 128.144 -288.094 128.144 -683.628 -171.26 -288.094 -171.26 556.419 GPRESSURE: 40709500 490.03 -36.4823 -415.491 16.0958 -666.54 -259.056 -299.354 43.0798 527.049 PRESSAVG: 40709500 57.4893 68.0942 71.7362 68.0942 -49.9635 66.491 71.7362 66.491 -2.78543 GPRESSAVG: 40709500 58.3807 68.2695 71.6912 69.0947 -49.4889 66.8503 71.3036 67.8275 -1.7792 TIMING: 40709500 CPU: 18736.2, 0.00929254/step Wall: 18736.2, 0.00929254/step, 23.9812 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40709500 1850.0716 10409.1118 6951.5076 96.1525 -81272.2743 639.0686 0.0000 0.0000 24481.9440 -36844.4182 311.1197 -61326.3623 -36655.7161 310.7295 106.3791 116.8464 350477.6345 1.5801 2.3709 LDB: ============= START OF LOAD BALANCING ============== 18740.5 LDB: ============== END OF LOAD BALANCING =============== 18740.5 LDB: =============== DONE WITH MIGRATION ================ 18740.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18740.8 LDB: Largest compute 3083 load 0.040250 is 12.2% of average load 0.330442 LDB: Average compute 0.011283 is 3.4% of average load 0.330442 LDB: TIME 18740.8 LOAD: AVG 0.330442 MAX 0.358675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18740.8 LOAD: AVG 0.330442 MAX 0.358675 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18740.8 LOAD: AVG 0.330442 MAX 0.348041 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18740.8 LDB: =============== DONE WITH MIGRATION ================ 18740.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40710000 WRITING COORDINATES TO RESTART FILE AT STEP 40710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40710000 -254.296 -112.677 57.7566 -112.677 31.3908 64.7356 57.7566 64.7356 -429.195 GPRESSURE: 40710000 -73.538 -137.028 53.2272 -175.053 -35.4747 30.5012 98.0299 16.6554 -512.511 PRESSAVG: 40710000 -40.6462 -0.395849 -1.34879 -0.395849 4.85955 21.7931 -1.34879 21.7931 -5.7247 GPRESSAVG: 40710000 -42.3508 -0.559377 -1.70792 -1.21087 3.9974 22.4732 -0.974727 21.6041 -5.29223 TIMING: 40710000 CPU: 18740.8, 0.00930117/step Wall: 18740.8, 0.00930117/step, 24.0022 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40710000 1937.7757 10557.8593 6918.3433 102.8535 -81204.8572 566.9460 0.0000 0.0000 24347.9960 -36773.0834 309.4175 -61121.0794 -36591.5384 311.5384 -217.3667 -207.1746 350214.6636 -13.8371 -14.5486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40710000 PRESSURE: 40710500 46.3453 -52.5613 29.4902 -52.5613 -749.349 -147.533 29.4902 -147.533 -509.637 GPRESSURE: 40710500 -13.1937 -96.7179 -93.7162 -187.225 -666.045 -382.321 -24.0292 -84.5612 -531.541 PRESSAVG: 40710500 37.5266 37.73 -17.2121 37.73 -63.3687 -27.5027 -17.2121 -27.5027 3.13964 GPRESSAVG: 40710500 37.0982 36.2748 -18.0167 36.7079 -64.0968 -27.7409 -17.2274 -25.852 2.06708 TIMING: 40710500 CPU: 18745.4, 0.00928127/step Wall: 18745.4, 0.00928127/step, 23.9495 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40710500 1939.9712 10481.9882 6921.8905 84.8831 -81207.8201 483.9962 0.0000 0.0000 24395.1946 -36899.8964 310.0173 -61295.0910 -36716.2470 311.3735 -404.2136 -403.5931 351069.1132 -7.5675 -8.3105 PRESSURE: 40711000 974.818 -103.82 165.221 -103.82 -290.879 -276.489 165.221 -276.489 239.505 GPRESSURE: 40711000 965.237 -180.064 260.93 -206.639 -217.539 -256.856 248.746 -96.836 251.707 PRESSAVG: 40711000 -44.4551 -13.3999 -17.151 -13.3999 -23.6317 -5.38429 -17.151 -5.38429 2.6574 GPRESSAVG: 40711000 -43.0057 -15.1023 -14.5039 -14.0832 -22.2786 -6.38669 -18.0132 -3.99577 1.19048 TIMING: 40711000 CPU: 18750.1, 0.00923032/step Wall: 18750.1, 0.00923032/step, 23.8168 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40711000 1892.4374 10444.3389 6880.8271 88.0027 -81750.9019 1023.4565 0.0000 0.0000 24446.8426 -36974.9965 310.6737 -61421.8392 -36802.2529 311.1659 307.8146 333.1349 351287.7669 -21.8098 -21.3646 LDB: ============= START OF LOAD BALANCING ============== 18755.3 LDB: ============== END OF LOAD BALANCING =============== 18755.3 LDB: =============== DONE WITH MIGRATION ================ 18755.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18755.7 LDB: Largest compute 1184 load 0.042459 is 12.9% of average load 0.328999 LDB: Average compute 0.011227 is 3.4% of average load 0.328999 LDB: TIME 18755.7 LOAD: AVG 0.328999 MAX 0.353678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18755.7 LOAD: AVG 0.328999 MAX 0.353678 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18755.7 LOAD: AVG 0.328999 MAX 0.34679 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18755.7 LDB: =============== DONE WITH MIGRATION ================ 18755.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40711500 -198.781 22.2944 32.0024 22.2944 -601.808 -137.282 32.0024 -137.282 -168.739 GPRESSURE: 40711500 -172.235 45.6452 75.6832 135.859 -595.369 -20.9601 153.464 -109.162 -162.146 PRESSAVG: 40711500 70.9902 -4.30578 26.7547 -4.30578 -47.2488 -65.9372 26.7547 -65.9372 -4.00419 GPRESSAVG: 40711500 71.2284 -5.59628 28.2275 -3.84271 -46.5355 -66.0466 26.8409 -66.7689 -3.38372 TIMING: 40711500 CPU: 18754.7, 0.00923805/step Wall: 18754.7, 0.00923805/step, 23.8355 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40711500 1928.4652 10503.0510 6937.4832 89.3582 -81650.9370 754.1726 0.0000 0.0000 24277.4947 -37160.9123 308.5216 -61438.4069 -36989.8563 311.5550 -323.1094 -309.9166 351149.7099 6.5791 7.1031 PRESSURE: 40712000 4.69904 94.2119 230.814 94.2119 226.796 -22.1131 230.814 -22.1131 -42.6718 GPRESSURE: 40712000 59.8243 2.71875 106.633 226.817 256.535 -71.4145 224.006 -129.818 -48.3445 PRESSAVG: 40712000 69.4701 22.189 58.0075 22.189 -29.037 78.7585 58.0075 78.7585 -27.5407 GPRESSAVG: 40712000 69.5207 21.3704 57.4882 22.198 -30.417 78.5546 56.4126 77.3471 -27.7835 TIMING: 40712000 CPU: 18759.3, 0.00922402/step Wall: 18759.3, 0.00922402/step, 23.798 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40712000 1920.8339 10551.1578 6875.7445 79.1745 -81111.3298 539.5570 0.0000 0.0000 24369.6700 -36775.1921 309.6929 -61144.8621 -36599.7932 309.9837 62.9411 89.3383 350844.2378 4.2975 3.7734 PRESSURE: 40712500 191.002 9.85582 10.3714 9.85582 -290.791 -21.2355 10.3714 -21.2355 195.811 GPRESSURE: 40712500 120.727 195.377 -27.9455 -139.977 -192.073 63.0239 176.775 -21.4002 264.3 PRESSAVG: 40712500 11.1405 27.1442 -25.1263 27.1442 -28.9854 -23.2804 -25.1263 -23.2804 -15.8181 GPRESSAVG: 40712500 10.4779 26.679 -24.1096 26.4142 -28.573 -23.0638 -24.3243 -22.6768 -16.467 TIMING: 40712500 CPU: 18763.9, 0.00925084/step Wall: 18763.9, 0.00925084/step, 23.8659 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40712500 1903.9411 10510.0794 6903.7620 97.7219 -81264.0170 454.9398 0.0000 0.0000 24391.7536 -37001.8193 309.9736 -61393.5729 -36823.1314 309.9988 32.0074 64.3183 351485.6030 -11.2210 -11.5207 LDB: ============= START OF LOAD BALANCING ============== 18770.1 LDB: ============== END OF LOAD BALANCING =============== 18770.1 LDB: =============== DONE WITH MIGRATION ================ 18770.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18770.4 LDB: Largest compute 1184 load 0.040230 is 12.2% of average load 0.328989 LDB: Average compute 0.011206 is 3.4% of average load 0.328989 LDB: TIME 18770.4 LOAD: AVG 0.328989 MAX 0.355319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18770.4 LOAD: AVG 0.328989 MAX 0.355319 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18770.4 LOAD: AVG 0.328989 MAX 0.346368 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18770.4 LDB: =============== DONE WITH MIGRATION ================ 18770.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40713000 12.1689 -432.435 228.183 -432.435 -531.467 66.5821 228.183 66.5821 354.909 GPRESSURE: 40713000 -37.4028 -244.923 145.286 -518.632 -423.595 103.854 153.056 66.9259 333.344 PRESSAVG: 40713000 30.8414 -1.44758 -23.1394 -1.44758 -51.8753 2.57143 -23.1394 2.57143 -0.275096 GPRESSAVG: 40713000 31.7428 -0.974833 -21.9794 -0.774426 -52.5582 1.58189 -21.0612 -0.396515 -2.78232 TIMING: 40713000 CPU: 18768.5, 0.00924053/step Wall: 18768.5, 0.00924053/step, 23.838 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40713000 1899.2361 10373.3586 6941.9601 79.7458 -81406.5612 640.9851 0.0000 0.0000 24789.4421 -36681.8334 315.0275 -61471.2755 -36508.6805 310.8883 -54.7964 -42.5514 350590.7801 -7.1030 -7.8659 PRESSURE: 40713500 -463.942 -245.865 -196.623 -245.865 -96.0261 25.5788 -196.623 25.5788 455.969 GPRESSURE: 40713500 -347.472 -233.323 -236.592 -382.456 -167.398 106.192 -237.891 58.986 426.112 PRESSAVG: 40713500 -23.3439 7.86642 2.31325 7.86642 -5.81039 -0.283596 2.31325 -0.283596 21.702 GPRESSAVG: 40713500 -22.6408 6.93572 0.460041 8.15746 -5.49101 0.765021 0.916374 1.16043 19.6311 TIMING: 40713500 CPU: 18773.1, 0.00921808/step Wall: 18773.1, 0.00921808/step, 23.7788 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40713500 1885.0739 10368.9900 6873.6720 90.7630 -81261.1954 575.6001 0.0000 0.0000 24315.2214 -37151.8749 309.0010 -61467.0963 -36978.9548 310.1543 -34.6662 -29.5858 351333.1425 -2.4841 -2.8336 PRESSURE: 40714000 445.067 -183.44 36.5434 -183.44 591.126 500.368 36.5434 500.368 86.2972 GPRESSURE: 40714000 476.873 -83.4304 64.1667 -95.9614 483.738 546.545 29.3884 368.615 225.398 PRESSAVG: 40714000 40.7802 69.2375 16.8244 69.2375 -11.1213 85.3106 16.8244 85.3106 1.45624 GPRESSAVG: 40714000 41.4162 70.3738 16.9438 68.7305 -11.657 84.9922 14.6377 83.7923 2.74143 TIMING: 40714000 CPU: 18777.8, 0.00925931/step Wall: 18777.8, 0.00925931/step, 23.8839 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40714000 1891.0733 10373.4091 6902.8586 101.1025 -81527.1838 752.2572 0.0000 0.0000 24313.2546 -37193.2286 308.9760 -61506.4831 -37016.4781 309.7060 374.1635 395.3364 350698.3096 10.3717 10.8335 PRESSURE: 40714500 -421.093 -9.34992 34.4302 -9.34992 -253.708 239.898 34.4302 239.898 127.382 GPRESSURE: 40714500 -256.351 99.74 100.396 226.488 -279.712 174.465 135.612 202.934 69.2135 PRESSAVG: 40714500 -1.0904 -43.549 -0.0952091 -43.549 12.7609 36.6193 -0.0952091 36.6193 -7.6784 GPRESSAVG: 40714500 0.39458 -44.2569 -0.0715468 -44.9136 13.3122 35.2052 3.37271 37.3807 -7.75907 TIMING: 40714500 CPU: 18782.4, 0.00924495/step Wall: 18782.4, 0.00924494/step, 23.8455 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40714500 1911.5683 10496.9033 6914.5774 88.8940 -81247.1397 490.2730 0.0000 0.0000 24279.8182 -37065.1054 308.5511 -61344.9236 -36883.6485 309.2384 -182.4730 -155.6162 350873.8541 1.3307 1.9826 LDB: ============= START OF LOAD BALANCING ============== 18784.9 LDB: ============== END OF LOAD BALANCING =============== 18784.9 LDB: =============== DONE WITH MIGRATION ================ 18784.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18785.2 LDB: Largest compute 3084 load 0.039513 is 12.0% of average load 0.329614 LDB: Average compute 0.011232 is 3.4% of average load 0.329614 LDB: TIME 18785.2 LOAD: AVG 0.329614 MAX 0.351302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18785.2 LOAD: AVG 0.329614 MAX 0.351302 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18785.2 LOAD: AVG 0.329614 MAX 0.347302 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18785.2 LDB: =============== DONE WITH MIGRATION ================ 18785.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40715000 WRITING COORDINATES TO RESTART FILE AT STEP 40715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40715000 85.3141 -241.463 33.0313 -241.463 495.807 337.445 33.0313 337.445 108.604 GPRESSURE: 40715000 268.622 -94.5814 189.332 -232.56 425.017 364.565 182.73 307.261 71.0416 PRESSAVG: 40715000 -26.4894 -56.4037 2.56841 -56.4037 -49.628 -10.1529 2.56841 -10.1529 8.43017 GPRESSAVG: 40715000 -27.0483 -54.7388 2.75266 -57.1999 -49.2108 -9.48061 2.23034 -10.6995 8.00813 TIMING: 40715000 CPU: 18787.1, 0.00937791/step Wall: 18787.1, 0.00937791/step, 24.1872 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40715000 1875.6406 10431.2743 6879.7338 97.8726 -81375.8840 696.4251 0.0000 0.0000 24390.2201 -37004.7175 309.9541 -61394.9376 -36833.6298 310.3476 229.9083 254.8936 350286.3363 -22.5624 -22.7503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40715000 PRESSURE: 40715500 -279.368 -130.665 505.297 -130.665 229.11 -202.371 505.297 -202.371 -384.848 GPRESSURE: 40715500 -241.768 -49.68 442.286 -271.461 94.7007 -258.194 598.687 -38.7232 -207.731 PRESSAVG: 40715500 46.0608 -74.1247 9.73928 -74.1247 -5.0947 3.20543 9.73928 3.20543 -16.769 GPRESSAVG: 40715500 45.1592 -76.2853 10.83 -72.3275 -5.92734 2.45934 9.19604 5.56712 -18.8112 TIMING: 40715500 CPU: 18791.7, 0.00929416/step Wall: 18791.7, 0.00929416/step, 23.9699 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40715500 1893.7505 10465.3279 6855.8691 102.1235 -81309.9117 517.4799 0.0000 0.0000 24653.3427 -36822.0180 313.2979 -61475.3608 -36645.9398 310.1256 -145.0355 -118.2664 351156.8158 8.0657 6.8069 PRESSURE: 40716000 105.277 -271.569 -244.704 -271.569 415.091 26.1446 -244.704 26.1446 -30.4959 GPRESSURE: 40716000 128.433 -246.262 -96.964 -140.264 287.15 51.6192 -320.967 -145.694 90.0862 PRESSAVG: 40716000 -4.91666 -6.081 20.9051 -6.081 29.1673 7.03031 20.9051 7.03031 -13.8842 GPRESSAVG: 40716000 -6.72994 -5.77205 21.6462 -4.66229 29.6042 7.75804 22.4637 5.04101 -13.9873 TIMING: 40716000 CPU: 18796.3, 0.00920895/step Wall: 18796.3, 0.00920895/step, 23.7489 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40716000 1895.9120 10361.3626 6845.5128 84.1950 -81760.7020 777.8097 0.0000 0.0000 24482.6536 -37313.2563 311.1287 -61795.9099 -37136.1510 310.5946 163.2908 168.5564 351088.2607 3.4555 2.9623 LDB: ============= START OF LOAD BALANCING ============== 18799.7 LDB: ============== END OF LOAD BALANCING =============== 18799.7 LDB: =============== DONE WITH MIGRATION ================ 18799.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18800.1 LDB: Largest compute 1184 load 0.042472 is 13.0% of average load 0.327757 LDB: Average compute 0.011217 is 3.4% of average load 0.327757 LDB: TIME 18800.1 LOAD: AVG 0.327757 MAX 0.352427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18800.1 LOAD: AVG 0.327757 MAX 0.352427 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18800.1 LOAD: AVG 0.327757 MAX 0.345582 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18800.1 LDB: =============== DONE WITH MIGRATION ================ 18800.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40716500 157.997 -15.2829 5.27646 -15.2829 -44.0161 90.6824 5.27646 90.6824 661.646 GPRESSURE: 40716500 120.311 61.9939 92.9647 -114.256 56.3266 68.2931 88.003 31.7551 581.155 PRESSAVG: 40716500 -47.7557 -34.3075 8.49778 -34.3075 32.2771 -8.69172 8.49778 -8.69172 7.36359 GPRESSAVG: 40716500 -48.1049 -34.9618 10.3605 -34.9015 31.251 -10.5365 6.84017 -6.15945 7.10135 TIMING: 40716500 CPU: 18801, 0.0092407/step Wall: 18801, 0.0092407/step, 23.8295 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40716500 1920.1540 10471.8547 6902.8087 93.8509 -81486.4368 731.4951 0.0000 0.0000 24385.8396 -36980.4338 309.8984 -61366.2734 -36807.7796 309.1488 258.5425 252.5978 350245.7926 -2.7050 -3.2508 PRESSURE: 40717000 -387.589 30.8922 -217.421 30.8922 -132.204 168.734 -217.421 168.734 -326.033 GPRESSURE: 40717000 -419.114 5.5539 -312.7 66.6259 -110.178 110.585 -175.111 34.4715 -224.713 PRESSAVG: 40717000 21.9654 -38.7982 -5.82649 -38.7982 8.57173 -12.8905 -5.82649 -12.8905 13.2996 GPRESSAVG: 40717000 19.9358 -38.0465 -5.88835 -37.6116 8.41013 -12.9858 -4.55125 -10.8442 12.1722 TIMING: 40717000 CPU: 18805.6, 0.0092723/step Wall: 18805.6, 0.0092723/step, 23.9097 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40717000 1949.5429 10438.2524 6840.7183 92.1747 -81248.1651 642.0123 0.0000 0.0000 24369.4935 -36915.9710 309.6907 -61285.4645 -36734.8116 310.3022 -281.9423 -251.3348 350351.5567 14.6122 13.5060 PRESSURE: 40717500 -17.7999 -14.0629 -41.4349 -14.0629 42.4008 -23 -41.4349 -23 311.856 GPRESSURE: 40717500 39.2376 -58.4137 -68.2705 57.4545 -28.1715 103.746 -22.7814 -67.4754 359.355 PRESSAVG: 40717500 -12.4986 -28.3667 -2.82492 -28.3667 -31.1468 8.54245 -2.82492 8.54245 11.6447 GPRESSAVG: 40717500 -12.1912 -28.6323 -1.85928 -28.5314 -29.9389 8.60593 0.100187 8.85891 12.7029 TIMING: 40717500 CPU: 18810.2, 0.00921374/step Wall: 18810.2, 0.00921374/step, 23.7574 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40717500 1876.5645 10455.5362 6873.6907 82.3177 -81205.5020 483.9800 0.0000 0.0000 24635.0697 -36798.3432 313.0657 -61433.4129 -36622.5124 311.0890 112.1522 123.4736 350157.5863 -10.6669 -9.8090 LDB: ============= START OF LOAD BALANCING ============== 18814.5 LDB: ============== END OF LOAD BALANCING =============== 18814.5 LDB: =============== DONE WITH MIGRATION ================ 18814.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18814.9 LDB: Largest compute 3083 load 0.040295 is 12.2% of average load 0.329154 LDB: Average compute 0.011257 is 3.4% of average load 0.329154 LDB: TIME 18814.9 LOAD: AVG 0.329154 MAX 0.35921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18814.9 LOAD: AVG 0.329154 MAX 0.35921 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18814.9 LOAD: AVG 0.329154 MAX 0.346187 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18814.9 LDB: =============== DONE WITH MIGRATION ================ 18814.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40718000 232.894 -84.579 -2.16244 -84.579 -56.9941 -20.2318 -2.16244 -20.2318 -521.403 GPRESSURE: 40718000 116.183 -24.9839 -15.0002 -327.352 92.8628 48.9649 135.122 -50.2188 -467.385 PRESSAVG: 40718000 58.123 20.2953 24.7438 20.2953 -67.9071 -10.6298 24.7438 -10.6298 -14.3656 GPRESSAVG: 40718000 59.5018 21.0453 25.0495 19.7577 -67.1977 -10.5066 23.3085 -8.80584 -16.1808 TIMING: 40718000 CPU: 18814.8, 0.00925258/step Wall: 18814.8, 0.00925258/step, 23.8562 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40718000 1931.0235 10493.6378 6893.6681 93.7840 -81182.1268 402.7602 0.0000 0.0000 24369.3712 -36997.8820 309.6891 -61367.2532 -36810.5129 310.6836 -115.1677 -86.1133 350051.8906 -8.0499 -7.9589 PRESSURE: 40718500 384.403 179.147 -143.919 179.147 35.7273 -59.8456 -143.919 -59.8456 -52.6299 GPRESSURE: 40718500 397.684 265.332 -169.453 110.448 144.135 -102.96 -11.5422 -179.731 -99.0483 PRESSAVG: 40718500 36.4452 -56.2267 -51.6495 -56.2267 -24.3125 6.70324 -51.6495 6.70324 23.0986 GPRESSAVG: 40718500 36.2883 -56.9029 -50.4762 -55.5471 -25.4082 6.21345 -52.2707 7.31407 22.0379 TIMING: 40718500 CPU: 18819.4, 0.00923239/step Wall: 18819.4, 0.00923239/step, 23.8029 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40718500 1889.5678 10445.2567 6866.6415 87.9540 -81499.7616 615.0631 0.0000 0.0000 24410.2395 -37185.0390 310.2085 -61595.2785 -37012.6501 310.5986 122.5002 147.5902 350157.1567 11.7438 10.9727 PRESSURE: 40719000 -688.016 25.3671 -57.417 25.3671 -1145.07 -64.0069 -57.417 -64.0069 -61.9 GPRESSURE: 40719000 -702.306 176.958 -216.008 -6.92101 -1045.77 -93.9322 -74.6394 -155.332 -83.8639 PRESSAVG: 40719000 39.697 -41.4115 13.2486 -41.4115 -30.075 55.4257 13.2486 55.4257 13.7125 GPRESSAVG: 40719000 38.9524 -41.8942 11.5432 -38.3071 -28.6032 55.1589 13.8748 58.1915 12.7195 TIMING: 40719000 CPU: 18824.1, 0.0092395/step Wall: 18824.1, 0.0092395/step, 23.8199 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40719000 1949.7230 10486.8365 6842.5664 86.0416 -81099.3328 360.9987 0.0000 0.0000 24480.5588 -36892.6078 311.1021 -61373.1667 -36710.7925 310.7286 -631.6608 -610.6471 351143.1566 7.7782 7.6896 LDB: ============= START OF LOAD BALANCING ============== 18829.3 LDB: ============== END OF LOAD BALANCING =============== 18829.3 LDB: =============== DONE WITH MIGRATION ================ 18829.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18829.7 LDB: Largest compute 898 load 0.042932 is 13.0% of average load 0.329216 LDB: Average compute 0.011255 is 3.4% of average load 0.329216 LDB: TIME 18829.7 LOAD: AVG 0.329216 MAX 0.358642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18829.7 LOAD: AVG 0.329216 MAX 0.358642 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18829.7 LOAD: AVG 0.329216 MAX 0.346987 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18829.7 LDB: =============== DONE WITH MIGRATION ================ 18829.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40719500 187.301 -369.616 -14.1757 -369.616 275.354 -302.923 -14.1757 -302.923 197.735 GPRESSURE: 40719500 164.153 -409.733 -53.722 -384.408 198.9 -233.22 -209.911 -428.032 363.445 PRESSAVG: 40719500 4.10941 -12.5937 -8.83595 -12.5937 -26.8165 -5.72296 -8.83595 -5.72296 -20.7711 GPRESSAVG: 40719500 4.82014 -10.2035 -8.71322 -12.518 -27.1621 -4.3873 -8.16628 -6.81431 -20.1598 TIMING: 40719500 CPU: 18828.7, 0.00930581/step Wall: 18828.7, 0.0093058/step, 23.9896 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40719500 1909.6226 10491.2199 6894.0003 94.7940 -81310.7709 644.7514 0.0000 0.0000 24528.9653 -36747.4173 311.7173 -61276.3826 -36562.5026 310.7917 220.1300 242.1663 351156.0205 -14.4927 -14.1673 WRITING COORDINATES TO DCD FILE AT STEP 40720000 WRITING COORDINATES TO RESTART FILE AT STEP 40720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40720000 403.025 74.7782 -4.43313 74.7782 -171.449 347.63 -4.43313 347.63 -425.09 GPRESSURE: 40720000 261.719 150.609 171.025 87.448 69.5948 234.399 58.8197 218.739 -516.62 PRESSAVG: 40720000 -7.28642 -69.6422 -32.7799 -69.6422 18.4478 6.348 -32.7799 6.348 -20.3576 GPRESSAVG: 40720000 -7.69365 -69.9074 -32.5825 -69.1148 17.7193 6.42294 -34.8613 4.45129 -21.3409 TIMING: 40720000 CPU: 18833.4, 0.009275/step Wall: 18833.4, 0.009275/step, 23.9089 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40720000 1862.8955 10485.4425 6865.4516 75.9607 -81470.5115 500.5873 0.0000 0.0000 24526.2678 -37153.9062 311.6830 -61680.1740 -36980.7866 311.0866 -64.5048 -61.7687 349586.1345 -3.0654 -3.7718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40720000 PRESSURE: 40720500 -7.15714 -70.5149 -142.535 -70.5149 -263.51 -437.08 -142.535 -437.08 -146.34 GPRESSURE: 40720500 -47.8738 91.8314 -377.476 15.2112 -301.345 -420.572 -162.64 -388.247 -83.1458 PRESSAVG: 40720500 38.6216 -37.5379 -24.5172 -37.5379 -3.13484 -44.4178 -24.5172 -44.4178 0.00420899 GPRESSAVG: 40720500 38.5132 -37.1243 -25.5234 -38.2158 -2.20464 -43.6063 -25.4287 -47.4591 0.501112 TIMING: 40720500 CPU: 18838, 0.00928608/step Wall: 18838, 0.00928608/step, 23.9361 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40720500 1929.9405 10460.8558 6861.6432 100.7631 -81444.7184 550.5865 0.0000 0.0000 24315.6463 -37225.2829 309.0064 -61540.9293 -37036.7930 309.4816 -139.0024 -144.1217 349638.9914 11.8303 12.2699 LDB: ============= START OF LOAD BALANCING ============== 18844.2 LDB: ============== END OF LOAD BALANCING =============== 18844.2 LDB: =============== DONE WITH MIGRATION ================ 18844.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18844.5 LDB: Largest compute 3083 load 0.041744 is 12.6% of average load 0.330024 LDB: Average compute 0.011259 is 3.4% of average load 0.330024 LDB: TIME 18844.5 LOAD: AVG 0.330024 MAX 0.367963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18844.5 LOAD: AVG 0.330024 MAX 0.367963 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18844.5 LOAD: AVG 0.330024 MAX 0.347826 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18844.5 LDB: =============== DONE WITH MIGRATION ================ 18844.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40721000 14.8388 -9.73553 -174.97 -9.73553 -386.128 414.747 -174.97 414.747 -156.261 GPRESSURE: 40721000 54.9962 59.5207 -132.581 2.86327 -358.818 375.625 -64.9286 312.358 -160.552 PRESSAVG: 40721000 42.1547 -44.9249 35.6537 -44.9249 2.56535 -7.31523 35.6537 -7.31523 3.63292 GPRESSAVG: 40721000 43.8569 -44.81 33.5683 -44.1122 1.6376 -7.79994 36.7888 -8.67297 3.82509 TIMING: 40721000 CPU: 18842.6, 0.00930793/step Wall: 18842.6, 0.00930794/step, 23.9912 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40721000 1954.4209 10504.1371 6878.6088 93.9967 -81572.7218 610.5815 0.0000 0.0000 24321.9226 -37209.0542 309.0862 -61530.9768 -37032.0247 309.1813 -175.8501 -154.7913 349763.0673 16.1177 16.4399 PRESSURE: 40721500 -405.226 63.7869 161.608 63.7869 -210.392 -66.0316 161.608 -66.0316 -776.582 GPRESSURE: 40721500 -381.447 -4.84775 77.9326 -29.5287 -282.194 -91.537 225.67 -82.8125 -692.194 PRESSAVG: 40721500 37.7032 44.3972 -28.4411 44.3972 -49.3385 -5.52359 -28.4411 -5.52359 -11.3974 GPRESSAVG: 40721500 37.4827 44.6738 -30.4747 45.3086 -49.342 -6.0783 -29.2958 -3.52881 -10.9955 TIMING: 40721500 CPU: 18847.3, 0.0092214/step Wall: 18847.3, 0.0092214/step, 23.7669 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40721500 1909.5637 10459.5006 6832.8799 99.2096 -81250.8659 523.4606 0.0000 0.0000 24498.7253 -36927.5260 311.3330 -61426.2514 -36749.9358 309.7416 -464.0665 -451.9449 351546.0278 -7.6776 -7.6183 PRESSURE: 40722000 233.586 252.486 45.052 252.486 431.911 90.0488 45.052 90.0488 -180.932 GPRESSURE: 40722000 263.575 298.258 62.4378 93.9067 259.057 17.2005 18.541 -35.5274 -82.6636 PRESSAVG: 40722000 63.9246 -1.12722 -46.7837 -1.12722 -53.7204 -84.4326 -46.7837 -84.4326 -1.02288 GPRESSAVG: 40722000 66.4132 0.435977 -47.5002 -2.67227 -54.8364 -83.0779 -46.729 -86.9978 -0.686608 TIMING: 40722000 CPU: 18851.9, 0.00923057/step Wall: 18851.9, 0.00923057/step, 23.7892 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40722000 1883.5739 10417.3619 6842.0200 98.3254 -81297.9625 607.5456 0.0000 0.0000 24352.5712 -37096.5645 309.4756 -61449.1357 -36920.8214 310.4464 161.5219 146.6560 350451.7861 3.0604 3.6301 PRESSURE: 40722500 -171.084 253.499 24.6964 253.499 -348.407 125.341 24.6964 125.341 16.7593 GPRESSURE: 40722500 -164.659 184.714 25.3743 87.5749 -227.604 170.735 204.138 -27.5894 -48.6343 PRESSAVG: 40722500 35.0487 17.0706 -2.01315 17.0706 -3.02021 -6.32104 -2.01315 -6.32104 -0.686622 GPRESSAVG: 40722500 34.6972 17.5723 -1.57835 17.1117 -1.49295 -6.22452 -1.2393 -5.65526 -1.10046 TIMING: 40722500 CPU: 18856.5, 0.00931715/step Wall: 18856.5, 0.00931715/step, 24.0111 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40722500 1897.2698 10427.4908 6849.6282 82.8045 -81202.5354 464.8064 0.0000 0.0000 24382.0458 -37098.4900 309.8502 -61480.5358 -36913.9060 310.2659 -167.5771 -146.9656 350643.6584 10.4473 10.7013 LDB: ============= START OF LOAD BALANCING ============== 18859 LDB: ============== END OF LOAD BALANCING =============== 18859 LDB: =============== DONE WITH MIGRATION ================ 18859 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18859.4 LDB: Largest compute 898 load 0.041879 is 12.7% of average load 0.329879 LDB: Average compute 0.011269 is 3.4% of average load 0.329879 LDB: TIME 18859.4 LOAD: AVG 0.329879 MAX 0.361454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18859.4 LOAD: AVG 0.329879 MAX 0.361454 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18859.4 LOAD: AVG 0.329879 MAX 0.347675 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18859.4 LDB: =============== DONE WITH MIGRATION ================ 18859.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40723000 -451.187 232.701 19.5384 232.701 412.032 23.7426 19.5384 23.7426 -27.5095 GPRESSURE: 40723000 -308.451 228.431 19.456 235.748 274.605 50.1545 71.6677 103.43 -28.4053 PRESSAVG: 40723000 -30.0376 -6.29953 -18.6504 -6.29953 -20.0629 -51.0474 -18.6504 -51.0474 -0.635581 GPRESSAVG: 40723000 -30.8458 -5.31273 -19.476 -6.1921 -19.0389 -51.2845 -20.7267 -50.6097 1.3774 TIMING: 40723000 CPU: 18861.2, 0.00931037/step Wall: 18861.2, 0.00931037/step, 23.9923 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40723000 1845.3136 10486.9486 6875.4659 85.9476 -81301.8106 413.2387 0.0000 0.0000 24224.0185 -37370.8778 307.8420 -61594.8963 -37199.1687 309.6099 -22.2217 -20.7505 349626.3131 -16.9120 -16.1691 PRESSURE: 40723500 57.2778 195.764 -16.7939 195.764 -88.4344 -41.2782 -16.7939 -41.2782 277.713 GPRESSURE: 40723500 126.051 113.26 -105.702 139.864 -26.8014 -131.291 19.6052 -51.7988 247.076 PRESSAVG: 40723500 44.5468 38.4672 -16.6124 38.4672 37.2687 -41.571 -16.6124 -41.571 -3.58034 GPRESSAVG: 40723500 45.0284 40.8788 -16.7296 38.774 37.2403 -39.9598 -13.9115 -43.3698 -4.58607 TIMING: 40723500 CPU: 18865.8, 0.00928226/step Wall: 18865.8, 0.00928226/step, 23.9186 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40723500 1833.7120 10362.0088 6870.5590 86.0655 -81301.2651 466.0164 0.0000 0.0000 24469.4339 -37213.4695 310.9608 -61682.9034 -37032.5559 309.4742 82.1854 115.4419 351292.9085 26.0784 25.8942 PRESSURE: 40724000 -125.134 -29.3131 256.094 -29.3131 -138.305 -31.5288 256.094 -31.5288 407.054 GPRESSURE: 40724000 -159.283 16.365 71.971 -81.8625 -54.9166 -46.6172 175.627 -25.5992 413.885 PRESSAVG: 40724000 9.42939 33.9344 47.1331 33.9344 -17.8654 -94.1844 47.1331 -94.1844 -5.51237 GPRESSAVG: 40724000 11.2521 32.2291 46.1505 33.0893 -16.8502 -94.1688 48.1322 -93.5003 -4.38787 TIMING: 40724000 CPU: 18870.5, 0.00927846/step Wall: 18870.5, 0.00927846/step, 23.9075 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40724000 1893.4278 10479.9405 6861.9455 85.0367 -81746.7117 852.1876 0.0000 0.0000 24345.0940 -37229.0796 309.3806 -61574.1736 -37048.0424 310.0361 47.8719 66.5620 350026.3055 -4.6494 -3.3287 LDB: ============= START OF LOAD BALANCING ============== 18873.9 LDB: ============== END OF LOAD BALANCING =============== 18873.9 LDB: =============== DONE WITH MIGRATION ================ 18873.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18874.2 LDB: Largest compute 3084 load 0.042768 is 13.0% of average load 0.329091 LDB: Average compute 0.011213 is 3.4% of average load 0.329091 LDB: TIME 18874.2 LOAD: AVG 0.329091 MAX 0.355786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18874.2 LOAD: AVG 0.329091 MAX 0.355786 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18874.2 LOAD: AVG 0.329091 MAX 0.346782 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18874.2 LDB: =============== DONE WITH MIGRATION ================ 18874.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40724500 -617.826 374.47 123.511 374.47 37.7263 458.16 123.511 458.16 -195.053 GPRESSURE: 40724500 -523.475 444.83 261.566 295.734 87.8557 308.031 37.6951 370.371 -279.931 PRESSAVG: 40724500 16.0156 -39.6101 22.0227 -39.6101 -23.8322 -66.9279 22.0227 -66.9279 -4.06768 GPRESSAVG: 40724500 14.0295 -39.1398 23.5442 -38.4183 -25.5678 -66.4438 21.6003 -66.7592 -3.15665 TIMING: 40724500 CPU: 18875.1, 0.00926606/step Wall: 18875.1, 0.00926606/step, 23.8743 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40724500 1863.5820 10468.1328 6901.1554 96.7122 -81474.4957 558.8157 0.0000 0.0000 24288.6794 -37297.4182 308.6637 -61586.0976 -37113.9197 309.2385 -258.3843 -238.5169 350575.4585 -3.9614 -4.8983 WRITING COORDINATES TO DCD FILE AT STEP 40725000 WRITING COORDINATES TO RESTART FILE AT STEP 40725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40725000 -265.325 -41.7183 528.539 -41.7183 -277.584 281.884 528.539 281.884 -1121.34 GPRESSURE: 40725000 -317.373 -9.04481 420.131 94.5219 -314.675 348.198 484.132 192.68 -988.375 PRESSAVG: 40725000 -67.0261 35.4259 8.90142 35.4259 54.5861 -21.5692 8.90142 -21.5692 -29.4615 GPRESSAVG: 40725000 -67.0797 36.0092 9.31889 36.2692 56.1968 -21.5727 8.34748 -20.471 -28.9128 TIMING: 40725000 CPU: 18879.7, 0.009228/step Wall: 18879.7, 0.009228/step, 23.7749 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40725000 1877.1931 10518.6684 6851.6109 96.4092 -81488.8290 577.2969 0.0000 0.0000 24384.9689 -37182.6816 309.8874 -61567.6505 -37000.3622 308.4772 -554.7499 -540.1412 351441.6870 -13.9672 -13.2652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40725000 PRESSURE: 40725500 -249.003 323.945 -102.125 323.945 355.871 -38.3556 -102.125 -38.3556 257.041 GPRESSURE: 40725500 -179.922 319.334 -144.845 195.981 332.034 -55.8263 15.9911 27.4104 303.026 PRESSAVG: 40725500 -1.18077 10.3578 -46.2257 10.3578 -4.26546 -18.8578 -46.2257 -18.8578 16.9297 GPRESSAVG: 40725500 0.487331 10.4963 -45.5323 10.3502 -2.82243 -18.0697 -46.8299 -17.9282 15.3189 TIMING: 40725500 CPU: 18884.3, 0.00921574/step Wall: 18884.3, 0.00921574/step, 23.742 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40725500 1951.3222 10399.6866 6818.4134 78.4016 -81338.6750 544.2521 0.0000 0.0000 24315.2650 -37231.3341 309.0016 -61546.5991 -37056.9155 309.8519 121.3028 151.7127 350225.2094 3.8278 4.3279 LDB: ============= START OF LOAD BALANCING ============== 18888.6 LDB: ============== END OF LOAD BALANCING =============== 18888.6 LDB: =============== DONE WITH MIGRATION ================ 18888.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18889 LDB: Largest compute 3083 load 0.045502 is 13.8% of average load 0.329643 LDB: Average compute 0.011225 is 3.4% of average load 0.329643 LDB: TIME 18889 LOAD: AVG 0.329643 MAX 0.356448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18889 LOAD: AVG 0.329643 MAX 0.356448 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18889 LOAD: AVG 0.329643 MAX 0.347521 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18889 LDB: =============== DONE WITH MIGRATION ================ 18889 Info: useSync: 1 useProxySync: 0 PRESSURE: 40726000 -14.8991 198.433 259.607 198.433 778.659 418.436 259.607 418.436 -157.702 GPRESSURE: 40726000 -14.0877 100.424 203.83 114.788 811.053 301.414 125.714 418.896 -80.1325 PRESSAVG: 40726000 -61.9709 24.9441 -4.49304 24.9441 60.1589 1.99897 -4.49304 1.99897 1.07023 GPRESSAVG: 40726000 -61.9665 25.1002 -5.67383 26.7914 58.9363 2.76851 -3.13906 2.15981 1.5842 TIMING: 40726000 CPU: 18888.9, 0.00924824/step Wall: 18888.9, 0.00924824/step, 23.8245 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40726000 1914.0098 10405.9105 6922.4738 80.8324 -81393.8563 602.0209 0.0000 0.0000 24522.6720 -36945.9368 311.6373 -61468.6088 -36765.6930 310.1213 202.0190 238.9441 350065.4752 -0.2473 -0.4820 PRESSURE: 40726500 -533.393 -270.084 -125.722 -270.084 -526.731 -376.832 -125.722 -376.832 -291.644 GPRESSURE: 40726500 -659.374 -89.9357 -202.547 -160.088 -378.386 -387.788 -92.9182 -138.348 -286.206 PRESSAVG: 40726500 -2.36926 -3.31794 -7.90213 -3.31794 -7.55983 16.5465 -7.90213 16.5465 24.8989 GPRESSAVG: 40726500 -3.68147 -1.08274 -8.46611 -4.70998 -7.19273 15.1341 -8.43596 18.1194 25.1009 TIMING: 40726500 CPU: 18893.6, 0.00922121/step Wall: 18893.6, 0.00922121/step, 23.7536 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40726500 1890.6864 10438.7692 6902.7674 86.0187 -81178.6352 447.7036 0.0000 0.0000 24432.6033 -36980.0866 310.4927 -61412.6899 -36796.5356 310.2198 -450.5894 -441.3223 351034.8744 4.9899 4.7422 PRESSURE: 40727000 -46.4227 -289.612 -242.969 -289.612 -422.659 149.153 -242.969 149.153 -67.1553 GPRESSURE: 40727000 -124.621 -221.599 -146.835 -182.209 -333.329 41.381 -203.054 159.544 17.8375 PRESSAVG: 40727000 13.0677 4.92807 0.697694 4.92807 -18.5218 -40.846 0.697694 -40.846 -13.8881 GPRESSAVG: 40727000 14.2865 5.78725 0.0531771 5.00301 -20.1663 -39.3283 -0.710354 -40.5372 -15.2771 TIMING: 40727000 CPU: 18898.2, 0.00925218/step Wall: 18898.2, 0.00925218/step, 23.8321 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40727000 1877.3004 10432.1088 6938.2221 97.7831 -81262.1734 449.8892 0.0000 0.0000 24453.5590 -37013.3107 310.7590 -61466.8698 -36838.5197 309.8179 -178.7457 -146.7042 349943.1713 -6.4474 -7.0523 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 ============== 18903.8 LDB: Largest compute 3083 load 0.042740 is 12.9% of average load 0.330757 LDB: Average compute 0.011301 is 3.4% of average load 0.330757 LDB: TIME 18903.8 LOAD: AVG 0.330757 MAX 0.356479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18903.8 LOAD: AVG 0.330757 MAX 0.356479 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18903.8 LOAD: AVG 0.330757 MAX 0.34873 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18903.8 LDB: =============== DONE WITH MIGRATION ================ 18903.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40727500 121.864 -248.131 90.347 -248.131 -392.833 202.133 90.347 202.133 -227.132 GPRESSURE: 40727500 173.654 -102.209 -25.5184 -165.562 -327.544 274.146 176.854 69.1544 -252.58 PRESSAVG: 40727500 20.5001 14.5197 -10.3314 14.5197 -36.7648 39.689 -10.3314 39.689 -1.4024 GPRESSAVG: 40727500 20.563 13.6699 -12.3775 15.7567 -36.9513 38.7985 -9.17683 39.4734 0.231054 TIMING: 40727500 CPU: 18902.8, 0.00931086/step Wall: 18902.8, 0.00931086/step, 23.9819 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40727500 2008.0589 10421.5278 6855.5306 87.5178 -81501.1961 587.3229 0.0000 0.0000 24418.3628 -37122.8753 310.3117 -61541.2380 -36956.0872 309.9976 -166.0337 -135.4902 349842.5311 -5.8890 -5.3858 PRESSURE: 40728000 27.5252 219.11 -67.2612 219.11 -225.861 -166.823 -67.2612 -166.823 175.802 GPRESSURE: 40728000 59.0189 398.8 -150.337 321.875 -113.112 -154.358 -12.9736 -73.4392 136.64 PRESSAVG: 40728000 -34.5004 -23.6695 -25.3388 -23.6695 54.7195 -4.55716 -25.3388 -4.55716 -2.82909 GPRESSAVG: 40728000 -34.9916 -25.0137 -25.8998 -22.8424 54.6671 -3.45228 -25.5988 -3.71887 -0.500461 TIMING: 40728000 CPU: 18907.4, 0.00921077/step Wall: 18907.4, 0.00921077/step, 23.7228 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40728000 1868.3712 10390.2687 6841.6985 96.5176 -81147.1895 472.3234 0.0000 0.0000 24362.9073 -37115.1027 309.6070 -61478.0100 -36938.2780 309.2065 -7.5115 27.5155 349974.1492 5.7967 6.3917 PRESSURE: 40728500 -150.258 6.53923 -76.0397 6.53923 145.085 -96.4962 -76.0397 -96.4962 -149.068 GPRESSURE: 40728500 -211.968 51.9961 -139.566 -92.7047 384.614 94.4325 -117.606 -99.2312 -209.192 PRESSAVG: 40728500 -8.96728 -22.3479 -47.0335 -22.3479 33.7456 13.4146 -47.0335 13.4146 -6.74058 GPRESSAVG: 40728500 -9.85971 -24.0431 -46.4087 -22.8379 33.7856 12.9425 -47.9317 13.2906 -5.26891 TIMING: 40728500 CPU: 18912, 0.00919948/step Wall: 18912, 0.00919947/step, 23.6925 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40728500 1951.9638 10473.5426 6852.4003 91.6401 -80824.9017 464.3819 0.0000 0.0000 24215.2387 -36775.7342 307.7304 -60990.9729 -36594.8342 310.7124 -51.4138 -12.1817 350452.4435 6.0126 6.2190 LDB: ============= START OF LOAD BALANCING ============== 18918.2 LDB: ============== END OF LOAD BALANCING =============== 18918.2 LDB: =============== DONE WITH MIGRATION ================ 18918.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18918.6 LDB: Largest compute 3084 load 0.045156 is 13.7% of average load 0.329283 LDB: Average compute 0.011249 is 3.4% of average load 0.329283 LDB: TIME 18918.6 LOAD: AVG 0.329283 MAX 0.356799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18918.6 LOAD: AVG 0.329283 MAX 0.356799 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18918.6 LOAD: AVG 0.329283 MAX 0.345734 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18918.6 LDB: =============== DONE WITH MIGRATION ================ 18918.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40729000 -96.3857 193.96 -194.871 193.96 -347.76 -371.994 -194.871 -371.994 -839.026 GPRESSURE: 40729000 -82.3683 219.739 -265.586 270.075 -320.57 -513.089 -94.9068 -307.348 -790.762 PRESSAVG: 40729000 -67.6624 36.6933 -24.8421 36.6933 51.9031 41.4433 -24.8421 41.4433 -17.5265 GPRESSAVG: 40729000 -68.3104 38.0388 -25.169 36.1413 52.4012 43.4287 -27.6814 40.8586 -16.4852 TIMING: 40729000 CPU: 18916.7, 0.00928405/step Wall: 18916.7, 0.00928405/step, 23.909 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40729000 1921.9417 10608.5766 6874.8681 84.9509 -80939.3610 292.9960 0.0000 0.0000 24454.6519 -36701.3757 310.7729 -61156.0276 -36531.8857 311.7420 -427.7239 -397.9002 350680.2715 -11.0953 -10.7981 PRESSURE: 40729500 -67.9785 -202.549 19.1669 -202.549 -262.543 26.1611 19.1669 26.1611 -70.8143 GPRESSURE: 40729500 46.2273 -80.1614 -89.0798 -109.975 -366.392 94.9757 -40.0273 -124.349 -25.8587 PRESSAVG: 40729500 37.5139 -14.3476 -47.4712 -14.3476 -42.6618 6.12712 -47.4712 6.12712 -29.6904 GPRESSAVG: 40729500 36.4082 -17.3024 -47.9458 -14.2222 -41.4677 4.08383 -45.7469 6.05094 -29.5994 TIMING: 40729500 CPU: 18921.3, 0.00920481/step Wall: 18921.3, 0.00920481/step, 23.7037 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40729500 1930.2413 10372.6007 6866.3914 90.1756 -81461.3244 679.9053 0.0000 0.0000 24380.5781 -37141.4320 309.8316 -61522.0101 -36962.4789 310.9924 -133.7784 -115.3412 351121.2918 -11.6128 -11.5530 WRITING COORDINATES TO DCD FILE AT STEP 40730000 WRITING COORDINATES TO RESTART FILE AT STEP 40730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40730000 -102.029 -189.412 -27.4097 -189.412 301.527 -97.1347 -27.4097 -97.1347 -455.106 GPRESSURE: 40730000 -99.4801 -127.845 17.4845 -280.397 204.526 -235.899 -72.1783 -161.379 -353.279 PRESSAVG: 40730000 -10.6552 -63.6125 22.3724 -63.6125 -22.8425 -19.9745 22.3724 -19.9745 33.6298 GPRESSAVG: 40730000 -11.1522 -63.2842 23.7171 -61.5125 -24.4723 -20.9892 23.2952 -18.8033 33.718 TIMING: 40730000 CPU: 18925.9, 0.00924245/step Wall: 18925.9, 0.00924245/step, 23.7993 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40730000 1900.7567 10389.1591 6865.7611 90.7651 -81352.4669 641.1289 0.0000 0.0000 24356.1965 -37108.6995 309.5217 -61464.8960 -36935.6123 309.8266 -85.2028 -82.7443 350696.6950 0.0440 -0.6355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40730000 PRESSURE: 40730500 201.638 -104.606 -99.9146 -104.606 370.074 86.6621 -99.9146 86.6621 -203.603 GPRESSURE: 40730500 379.992 3.85926 -249.802 -116.556 157.406 29.0769 -203.514 193.807 -112.847 PRESSAVG: 40730500 -25.2683 -35.4439 -5.16644 -35.4439 3.51789 -28.4449 -5.16644 -28.4449 -2.09545 GPRESSAVG: 40730500 -26.704 -34.0317 -4.98112 -39.0219 3.60476 -27.3911 -6.76602 -29.3711 -1.94066 TIMING: 40730500 CPU: 18930.5, 0.00920237/step Wall: 18930.5, 0.00920237/step, 23.6948 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40730500 1898.4845 10412.8867 6897.3308 90.7011 -81475.8371 638.2485 0.0000 0.0000 24500.2988 -37037.8866 311.3530 -61538.1854 -36862.6563 310.0649 122.7033 141.5168 350068.2263 -7.9486 -8.3466 LDB: ============= START OF LOAD BALANCING ============== 18933 LDB: ============== END OF LOAD BALANCING =============== 18933 LDB: =============== DONE WITH MIGRATION ================ 18933 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18933.3 LDB: Largest compute 3083 load 0.040848 is 12.4% of average load 0.330050 LDB: Average compute 0.011243 is 3.4% of average load 0.330050 LDB: TIME 18933.3 LOAD: AVG 0.33005 MAX 0.356594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18933.4 LOAD: AVG 0.33005 MAX 0.356594 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18933.4 LOAD: AVG 0.33005 MAX 0.34643 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18933.4 LDB: =============== DONE WITH MIGRATION ================ 18933.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40731000 8.23041 169.37 14.9132 169.37 215.929 195.422 14.9132 195.422 386.397 GPRESSURE: 40731000 42.2561 21.1059 115.558 277.59 184.515 146.616 157.754 277.916 459.223 PRESSAVG: 40731000 72.9808 -9.022 10.0874 -9.022 -53.6689 39.5737 10.0874 39.5737 -17.9125 GPRESSAVG: 40731000 74.0412 -11.1748 9.55484 -7.81266 -54.2871 40.4587 12.2695 39.9604 -17.8641 TIMING: 40731000 CPU: 18935.1, 0.00927038/step Wall: 18935.1, 0.00927038/step, 23.8686 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40731000 1845.6921 10477.1751 6863.2445 81.8675 -81181.3952 599.2689 0.0000 0.0000 24396.2845 -36917.8624 310.0312 -61314.1470 -36735.9032 309.6344 203.5187 228.6646 350137.2796 0.4665 0.6300 PRESSURE: 40731500 121.509 -341.794 322.578 -341.794 99.9176 -138.696 322.578 -138.696 -153.364 GPRESSURE: 40731500 87.9502 -86.0714 163.218 -360.47 2.96713 -145.627 179.737 -9.85619 -28.6047 PRESSAVG: 40731500 13.5526 5.83284 27.4163 5.83284 27.1003 -45.6495 27.4163 -45.6495 0.130062 GPRESSAVG: 40731500 12.6765 7.4039 26.5378 4.61239 26.1309 -45.3335 27.9143 -45.0536 -1.05375 TIMING: 40731500 CPU: 18939.7, 0.00920131/step Wall: 18939.7, 0.00920131/step, 23.6895 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40731500 1956.8272 10487.0329 6918.2908 97.9011 -81138.6937 587.1898 0.0000 0.0000 24474.7866 -36616.6652 311.0288 -61091.4519 -36436.4634 311.0442 22.6875 20.7709 351984.6573 13.5943 12.5845 PRESSURE: 40732000 332.384 295.726 182.444 295.726 -156.283 -173.518 182.444 -173.518 286.984 GPRESSURE: 40732000 404.913 67.7852 120.8 297.572 -78.2337 -168.713 222.826 -81.0195 189.111 PRESSAVG: 40732000 11.2787 -41.0648 -9.23182 -41.0648 26.6915 4.48479 -9.23182 4.48479 12.226 GPRESSAVG: 40732000 11.3697 -41.7746 -8.0531 -41.0347 26.0685 5.63696 -7.53563 4.82187 11.9473 TIMING: 40732000 CPU: 18944.4, 0.00925072/step Wall: 18944.4, 0.00925072/step, 23.8155 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40732000 1913.5767 10505.5046 6846.9473 103.2858 -81213.5102 540.0911 0.0000 0.0000 24445.7713 -36858.3334 310.6600 -61304.1048 -36683.3187 311.8347 154.3615 171.9299 350804.0781 16.7321 16.4618 LDB: ============= START OF LOAD BALANCING ============== 18947.8 LDB: ============== END OF LOAD BALANCING =============== 18947.8 LDB: =============== DONE WITH MIGRATION ================ 18947.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18948.1 LDB: Largest compute 3083 load 0.041813 is 12.7% of average load 0.328111 LDB: Average compute 0.011234 is 3.4% of average load 0.328111 LDB: TIME 18948.1 LOAD: AVG 0.328111 MAX 0.360325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18948.1 LOAD: AVG 0.328111 MAX 0.360325 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18948.1 LOAD: AVG 0.328111 MAX 0.345399 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18948.1 LDB: =============== DONE WITH MIGRATION ================ 18948.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40732500 -59.296 -357.288 -232.763 -357.288 -73.5539 104.412 -232.763 104.412 -96.8846 GPRESSURE: 40732500 -57.7267 -495.259 -218.893 -437.062 -100.246 -28.1776 -125.171 140.229 -42.9782 PRESSAVG: 40732500 12.2353 -16.5547 0.436558 -16.5547 24.0547 14.009 0.436558 14.009 -21.9917 GPRESSAVG: 40732500 12.0244 -18.2498 -0.216348 -14.146 22.4046 12.6184 0.933054 12.9401 -22.5833 TIMING: 40732500 CPU: 18949, 0.00928389/step Wall: 18949, 0.00928389/step, 23.8996 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40732500 1972.3558 10479.5184 6898.0563 93.2212 -81743.0584 742.9051 0.0000 0.0000 24377.2347 -37179.7668 309.7891 -61557.0015 -36998.5906 310.8426 -76.5782 -66.9837 349665.3333 4.7661 3.9486 PRESSURE: 40733000 -4.40587 231.163 -216.72 231.163 452.155 166.512 -216.72 166.512 -189.013 GPRESSURE: 40733000 0.137169 206.929 -219.63 234.265 392.5 238.509 -103.547 -51.9417 -95.4194 PRESSAVG: 40733000 -22.0984 -40.7383 18.8046 -40.7383 25.6947 18.3666 18.8046 18.3666 -24.1088 GPRESSAVG: 40733000 -22.4177 -41.4213 19.7129 -38.0736 27.5982 17.5453 16.6982 16.9969 -23.8153 TIMING: 40733000 CPU: 18953.6, 0.0092083/step Wall: 18953.6, 0.0092083/step, 23.7037 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40733000 1925.4566 10499.9691 6876.0149 96.7519 -81537.4323 653.3871 0.0000 0.0000 24161.3762 -37324.4766 307.0459 -61485.8527 -37152.8775 310.0394 86.2456 99.0726 349294.9966 -6.8375 -6.2116 PRESSURE: 40733500 146.9 -243.929 -230.343 -243.929 -312.565 295.672 -230.343 295.672 -62.6852 GPRESSURE: 40733500 169.768 -176.071 -222.834 -234.224 -272.021 246.991 -158.744 107.366 -40.6343 PRESSAVG: 40733500 -1.43956 -19.8946 -60.869 -19.8946 -6.26874 5.03144 -60.869 5.03144 -0.102844 GPRESSAVG: 40733500 -0.737347 -19.2272 -59.8826 -18.3069 -5.31699 5.20755 -60.7727 3.03477 1.22801 TIMING: 40733500 CPU: 18958.2, 0.0092194/step Wall: 18958.2, 0.0092194/step, 23.731 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40733500 1936.7657 10436.2424 6878.3404 92.9657 -81644.5757 668.8358 0.0000 0.0000 24226.9535 -37404.4722 307.8793 -61631.4257 -37229.9375 308.6851 -76.1168 -47.6291 348948.5712 -2.6037 -1.6088 LDB: ============= START OF LOAD BALANCING ============== 18962.5 LDB: ============== END OF LOAD BALANCING =============== 18962.5 LDB: =============== DONE WITH MIGRATION ================ 18962.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18962.9 LDB: Largest compute 3083 load 0.041651 is 12.6% of average load 0.330765 LDB: Average compute 0.011241 is 3.4% of average load 0.330765 LDB: TIME 18962.9 LOAD: AVG 0.330765 MAX 0.354994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18962.9 LOAD: AVG 0.330765 MAX 0.354994 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18962.9 LOAD: AVG 0.330765 MAX 0.347985 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18962.9 LDB: =============== DONE WITH MIGRATION ================ 18962.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40734000 162.79 -103.126 -211.067 -103.126 -549.407 -93.172 -211.067 -93.172 -96.6822 GPRESSURE: 40734000 34.2766 -11.5189 -39.7071 -115.113 -514.821 -97.5707 -186.769 -96.0947 -37.5469 PRESSAVG: 40734000 69.698 0.572592 38.9282 0.572592 -40.9042 19.9111 38.9282 19.9111 1.47286 GPRESSAVG: 40734000 68.3372 -0.054064 38.3024 -1.17418 -41.9766 18.9282 39.0748 19.8237 0.198799 TIMING: 40734000 CPU: 18962.8, 0.00922951/step Wall: 18962.8, 0.00922951/step, 23.7557 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40734000 1897.5490 10450.9642 6890.7237 104.5530 -81540.8540 626.1265 0.0000 0.0000 24245.2080 -37325.7297 308.1113 -61570.9377 -37148.7935 308.6110 -161.0995 -172.6970 350767.5255 10.0889 8.8531 PRESSURE: 40734500 -295.935 -76.4458 67.1261 -76.4458 77.8696 109.262 67.1261 109.262 -483.57 GPRESSURE: 40734500 -326.737 118.01 234.82 8.58085 24.1046 213.554 -21.4747 -22.3991 -365.005 PRESSAVG: 40734500 -4.05996 40.6444 26.1662 40.6444 -32.8407 -25.905 26.1662 -25.905 -1.27377 GPRESSAVG: 40734500 -4.12118 39.2086 25.4173 39.7595 -33.5572 -24.9459 23.6493 -24.4162 -0.383699 TIMING: 40734500 CPU: 18967.5, 0.00923265/step Wall: 18967.5, 0.00923265/step, 23.7625 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40734500 1909.0432 10459.5974 6877.0042 85.0371 -81706.8581 772.6149 0.0000 0.0000 24333.5921 -37269.9693 309.2345 -61603.5613 -37087.8542 309.6870 -233.8782 -222.5455 350138.1452 -12.7248 -12.6874 WRITING COORDINATES TO DCD FILE AT STEP 40735000 WRITING COORDINATES TO RESTART FILE AT STEP 40735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40735000 -336.21 568.936 63.3964 568.936 -59.5097 -189.403 63.3964 -189.403 337.225 GPRESSURE: 40735000 -246.655 451.581 3.89959 475.338 -98.0779 -77.4019 -105.66 -227.576 399.304 PRESSAVG: 40735000 -12.1291 36.5715 60.7929 36.5715 17.0136 -69.5097 60.7929 -69.5097 2.6965 GPRESSAVG: 40735000 -12.663 35.99 59.8091 37.7975 14.8321 -71.1119 59.914 -69.4782 1.46464 TIMING: 40735000 CPU: 18972.1, 0.0092817/step Wall: 18972.1, 0.0092817/step, 23.8875 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40735000 1959.5969 10420.0528 6867.6626 100.2685 -81754.3430 720.9289 0.0000 0.0000 24467.3033 -37218.5301 310.9337 -61685.8334 -37055.3029 309.9482 -19.4982 18.1904 349444.2012 2.5270 1.2113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40735000 LDB: ============= START OF LOAD BALANCING ============== 18977.4 LDB: ============== END OF LOAD BALANCING =============== 18977.4 LDB: =============== DONE WITH MIGRATION ================ 18977.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18977.7 LDB: Largest compute 3084 load 0.042323 is 12.8% of average load 0.330338 LDB: Average compute 0.011303 is 3.4% of average load 0.330338 LDB: TIME 18977.7 LOAD: AVG 0.330338 MAX 0.359576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18977.7 LOAD: AVG 0.330338 MAX 0.359576 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18977.7 LOAD: AVG 0.330338 MAX 0.348121 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18977.7 LDB: =============== DONE WITH MIGRATION ================ 18977.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40735500 -421.572 -183.815 143.995 -183.815 96.57 -487.605 143.995 -487.605 315.966 GPRESSURE: 40735500 -272.714 -42.3096 94.6989 -224.467 14.4017 -398.808 144.268 -579.424 329.279 PRESSAVG: 40735500 34.6971 51.845 1.40552 51.845 6.48769 -4.81112 1.40552 -4.81112 -7.18499 GPRESSAVG: 40735500 34.1402 48.6073 2.37074 51.3759 5.06952 -3.76901 -0.937029 -5.0369 -6.40447 TIMING: 40735500 CPU: 18976.8, 0.00930097/step Wall: 18976.8, 0.00930098/step, 23.9358 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40735500 1910.3428 10361.2184 6886.9619 101.8520 -81499.7813 630.4346 0.0000 0.0000 24315.8358 -37293.1357 309.0088 -61608.9715 -37106.5899 309.8114 -3.0122 23.6557 349342.0215 11.3333 10.9351 PRESSURE: 40736000 -49.8762 89.5057 15.6628 89.5057 -293.366 406.6 15.6628 406.6 151.239 GPRESSURE: 40736000 -130.917 -16.4593 23.6098 69.7522 -91.1835 350.647 78.6475 313.025 133.033 PRESSAVG: 40736000 22.8286 8.79654 74.7028 8.79654 -30.0677 -9.22532 74.7028 -9.22532 9.8125 GPRESSAVG: 40736000 21.4637 8.54638 75.1686 9.01604 -29.1896 -10.2915 74.1871 -9.98649 10.5364 TIMING: 40736000 CPU: 18981.4, 0.00921756/step Wall: 18981.4, 0.00921756/step, 23.7199 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40736000 1943.2240 10390.0132 6892.3132 84.8543 -81335.2855 475.9827 0.0000 0.0000 24278.2695 -37270.6286 308.5314 -61548.8981 -37090.7625 310.0084 -64.0010 -29.6891 349123.4374 0.8578 0.9368 PRESSURE: 40736500 -260.521 110.534 23.9212 110.534 -288.002 -39.9389 23.9212 -39.9389 333.197 GPRESSURE: 40736500 -136.923 202.79 -204.755 165.201 -197.454 -213.427 -30.1378 -66.9415 257.951 PRESSAVG: 40736500 -3.93625 66.1492 75.7316 66.1492 -3.30228 19.4023 75.7316 19.4023 15.8837 GPRESSAVG: 40736500 -3.08374 65.0091 75.7513 66.1805 -3.14475 20.2971 76.1476 19.5524 14.054 TIMING: 40736500 CPU: 18986, 0.00921266/step Wall: 18986, 0.00921266/step, 23.706 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40736500 1912.7806 10322.6875 6905.1138 80.3545 -81174.8012 361.3584 0.0000 0.0000 24318.5996 -37273.9067 309.0439 -61592.5063 -37101.5173 309.8848 -71.7752 -25.4754 349739.0395 2.8817 2.6085 LDB: ============= START OF LOAD BALANCING ============== 18992.1 LDB: ============== END OF LOAD BALANCING =============== 18992.1 LDB: =============== DONE WITH MIGRATION ================ 18992.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18992.5 LDB: Largest compute 1184 load 0.042782 is 13.0% of average load 0.330039 LDB: Average compute 0.011287 is 3.4% of average load 0.330039 LDB: TIME 18992.5 LOAD: AVG 0.330039 MAX 0.352855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 18992.5 LOAD: AVG 0.330039 MAX 0.352855 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 18992.5 LOAD: AVG 0.330039 MAX 0.346951 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 18992.5 LDB: =============== DONE WITH MIGRATION ================ 18992.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40737000 -10.3898 -3.54362 37.5925 -3.54362 653.944 279.36 37.5925 279.36 209.099 GPRESSURE: 40737000 144.434 32.4961 82.9442 -60.2384 512.071 246.765 97.4348 188.015 184.58 PRESSAVG: 40737000 43.3088 31.7829 13.4826 31.7829 -4.64008 -50.9198 13.4826 -50.9198 9.02974 GPRESSAVG: 40737000 41.5881 31.0114 13.009 31.3284 -5.25122 -51.6977 16.2911 -48.776 8.77427 TIMING: 40737000 CPU: 18990.6, 0.00926902/step Wall: 18990.6, 0.00926902/step, 23.8497 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40737000 1872.8152 10401.4964 6885.6008 94.8253 -81367.7870 369.4887 0.0000 0.0000 24563.1908 -37180.3698 312.1522 -61743.5605 -37005.4101 309.7328 284.2178 280.3619 349151.6256 15.8995 15.0370 PRESSURE: 40737500 -13.4148 -173.704 190.09 -173.704 -546.807 145.917 190.09 145.917 -377.656 GPRESSURE: 40737500 128.561 -327.312 282.418 -338.702 -498.71 49.1864 81.5758 252.978 -503.043 PRESSAVG: 40737500 23.0163 -42.6872 40.2 -42.6872 -9.92979 26.6976 40.2 26.6976 22.2683 GPRESSAVG: 40737500 24.4148 -40.9261 41.7398 -43.2873 -8.88684 27.7545 38.6413 27.7845 22.9454 TIMING: 40737500 CPU: 18995.2, 0.00921428/step Wall: 18995.2, 0.00921427/step, 23.7076 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40737500 1969.7408 10546.5699 6832.9117 86.2520 -81604.2301 626.8136 0.0000 0.0000 24437.1612 -37104.7810 310.5506 -61541.9422 -36927.5545 310.4759 -312.6261 -291.0639 350030.2733 11.7849 12.8244 PRESSURE: 40738000 -85.3684 53.0367 -256.971 53.0367 119.616 137.08 -256.971 137.08 91.4697 GPRESSURE: 40738000 57.4775 198.573 -251.709 9.39462 149.915 145.366 -365.258 117.907 -34.4517 PRESSAVG: 40738000 31.4019 -33.9052 26.8766 -33.9052 -41.2988 4.23823 26.8766 4.23823 -14.8998 GPRESSAVG: 40738000 30.3833 -34.5317 25.8589 -33.0727 -41.9368 4.98801 26.3773 2.87301 -13.4103 TIMING: 40738000 CPU: 18999.8, 0.00924288/step Wall: 18999.8, 0.00924288/step, 23.7799 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40738000 1838.3375 10485.3695 6895.2075 82.9069 -81304.1876 609.3884 0.0000 0.0000 24263.1637 -37129.8142 308.3394 -61392.9778 -36951.3406 309.7772 41.9057 57.6468 350844.7323 -8.2656 -8.3212 PRESSURE: 40738500 -232.66 1.25237 34.3963 1.25237 -779.557 -135.387 34.3963 -135.387 -289.104 GPRESSURE: 40738500 -277.893 37.5851 115.725 -47.1138 -599.739 -172.106 -104.753 -309.797 -331.061 PRESSAVG: 40738500 6.4004 -22.6503 -0.51891 -22.6503 -50.5919 -24.1348 -0.51891 -24.1348 -20.5766 GPRESSAVG: 40738500 6.19391 -24.2048 -0.688821 -24.2024 -50.0244 -24.09 -2.50033 -23.4717 -21.0263 TIMING: 40738500 CPU: 19004.4, 0.00923377/step Wall: 19004.4, 0.00923377/step, 23.7551 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40738500 1941.9487 10453.7706 6860.7453 91.2993 -81459.5660 552.3452 0.0000 0.0000 24322.8434 -37236.6135 309.0979 -61559.4569 -37064.9672 309.5050 -433.7737 -402.8974 351506.6083 -21.5893 -21.6189 LDB: ============= START OF LOAD BALANCING ============== 19006.9 LDB: ============== END OF LOAD BALANCING =============== 19006.9 LDB: =============== DONE WITH MIGRATION ================ 19006.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19007.3 LDB: Largest compute 3083 load 0.043660 is 13.3% of average load 0.329359 LDB: Average compute 0.011215 is 3.4% of average load 0.329359 LDB: TIME 19007.3 LOAD: AVG 0.329359 MAX 0.354143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19007.3 LOAD: AVG 0.329359 MAX 0.354143 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19007.3 LOAD: AVG 0.329359 MAX 0.347222 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19007.3 LDB: =============== DONE WITH MIGRATION ================ 19007.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40739000 -1129.51 -67.8673 -42.1804 -67.8673 -182.814 -453.204 -42.1804 -453.204 -509.908 GPRESSURE: 40739000 -1079.08 -93.7025 -15.1611 -185.365 -231.187 -472.53 -86.479 -429.266 -481.684 PRESSAVG: 40739000 5.95086 -25.4951 9.06294 -25.4951 -10.101 -68.6224 9.06294 -68.6224 6.06593 GPRESSAVG: 40739000 4.55894 -23.5553 9.78934 -25.2947 -8.64861 -69.9284 8.07327 -67.8746 5.10781 TIMING: 40739000 CPU: 19009.1, 0.00924876/step Wall: 19009.1, 0.00924876/step, 23.7924 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40739000 1962.2809 10505.7490 6939.1590 101.5057 -81095.7688 345.8604 0.0000 0.0000 24458.1322 -36783.0816 310.8171 -61241.2138 -36606.6632 310.6325 -607.4099 -597.3188 350632.3104 0.6386 0.3394 PRESSURE: 40739500 167.937 -173.353 -60.3718 -173.353 -44.8334 -450.75 -60.3718 -450.75 -136.069 GPRESSURE: 40739500 46.7986 -54.8398 -166.899 -117.823 103.554 -402.375 308.505 -194.365 -84.0672 PRESSAVG: 40739500 -1.3546 49.6791 -17.9828 49.6791 -2.18058 -29.3321 -17.9828 -29.3321 -26.0472 GPRESSAVG: 40739500 -2.69293 49.3211 -18.4913 53.2962 -3.24404 -28.6098 -18.0118 -29.202 -24.8818 TIMING: 40739500 CPU: 19013.7, 0.00918931/step Wall: 19013.7, 0.00918931/step, 23.6382 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40739500 1929.3632 10505.8637 6925.9507 82.6175 -81622.1159 594.1650 0.0000 0.0000 24494.7743 -37089.3815 311.2828 -61584.1558 -36907.1330 311.6193 -4.3216 22.0951 349332.7362 -9.8608 -10.2729 PRESSURE: 40740000 32.0193 -147.42 75.0978 -147.42 574.444 387.209 75.0978 387.209 463.414 GPRESSURE: 40740000 43.237 -327.681 55.0289 -204.08 619.866 259.527 147.231 186.132 445.602 PRESSAVG: 40740000 4.58032 -26.2456 -32.5696 -26.2456 -18.6103 -9.90706 -32.5696 -9.90706 -11.7664 GPRESSAVG: 40740000 4.17756 -26.8216 -32.7063 -25.9007 -19.1493 -10.0749 -31.7605 -9.08266 -10.7166 TIMING: 40740000 CPU: 19018.2, 0.00916524/step Wall: 19018.2, 0.00916524/step, 23.575 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40740000 1899.2585 10487.0882 6920.3231 85.7102 -81704.4880 924.2009 0.0000 0.0000 24290.4067 -37097.5005 308.6856 -61387.9071 -36913.7332 309.9641 356.6256 369.5683 351346.4113 -8.5988 -8.5628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40740000 WRITING COORDINATES TO DCD FILE AT STEP 40740000 WRITING COORDINATES TO RESTART FILE AT STEP 40740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19021.7 LDB: ============== END OF LOAD BALANCING =============== 19021.7 LDB: =============== DONE WITH MIGRATION ================ 19021.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19022.1 LDB: Largest compute 1316 load 0.039529 is 12.0% of average load 0.330593 LDB: Average compute 0.011271 is 3.4% of average load 0.330593 LDB: TIME 19022.1 LOAD: AVG 0.330593 MAX 0.360953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19022.1 LOAD: AVG 0.330593 MAX 0.360953 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19022.1 LOAD: AVG 0.330593 MAX 0.348476 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19022.1 LDB: =============== DONE WITH MIGRATION ================ 19022.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40740500 -243.267 -127.165 256.643 -127.165 171.997 -337.912 256.643 -337.912 89.2268 GPRESSURE: 40740500 -287.866 62.5017 230.034 -13.233 153.641 -296.046 332.062 -344.862 142.074 PRESSAVG: 40740500 -11.5159 -4.43057 37.5978 -4.43057 -6.9729 41.1275 37.5978 41.1275 28.7474 GPRESSAVG: 40740500 -11.8437 -2.81301 37.6748 -4.29659 -6.56908 41.0032 37.6889 40.6699 30.6951 TIMING: 40740500 CPU: 19023, 0.00944901/step Wall: 19023, 0.00944901/step, 24.3036 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40740500 1885.0091 10543.8038 6861.2433 97.4111 -81211.0046 525.9803 0.0000 0.0000 24227.0965 -37070.4605 307.8811 -61297.5570 -36890.0591 310.1146 5.9856 2.6165 351052.9588 3.4195 4.0941 PRESSURE: 40741000 316.89 17.2585 81.2144 17.2585 866.225 213.186 81.2144 213.186 280.59 GPRESSURE: 40741000 442.323 143.333 21.7972 -30.1485 662.46 115.28 85.4148 91.356 391.51 PRESSAVG: 40741000 -9.15645 25.5179 74.2217 25.5179 -33.3544 16.6202 74.2217 16.6202 -34.3487 GPRESSAVG: 40741000 -9.79221 23.342 73.8733 24.1305 -34.3613 15.0329 73.5622 14.6065 -34.8222 TIMING: 40741000 CPU: 19027.6, 0.00923976/step Wall: 19027.6, 0.00923976/step, 23.7642 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40741000 1930.9216 10412.5069 6853.7960 90.5564 -81508.7696 755.1434 0.0000 0.0000 24396.4904 -37069.3550 310.0338 -61465.8454 -36884.7336 310.3484 487.9020 498.7644 349139.7122 -25.6198 -26.3252 PRESSURE: 40741500 -203.398 -242.245 -125.332 -242.245 -307.61 -40.5921 -125.332 -40.5921 -275.509 GPRESSURE: 40741500 -254.817 -309.075 -301.152 -140.733 -254.435 -148.348 163.881 -28.7051 -211.448 PRESSAVG: 40741500 -26.9646 -4.03844 11.6573 -4.03844 15.5082 7.19391 11.6573 7.19391 22.1626 GPRESSAVG: 40741500 -25.9556 -4.23848 11.642 -2.68287 16.8128 8.5429 12.7805 8.40278 22.9928 TIMING: 40741500 CPU: 19032.2, 0.00924279/step Wall: 19032.2, 0.00924279/step, 23.7707 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40741500 1855.6010 10417.9874 6922.0020 90.4973 -81227.2069 443.9552 0.0000 0.0000 24520.6522 -36976.5119 311.6116 -61497.1641 -36798.4953 310.5543 -262.1721 -240.2331 351142.3518 3.5687 4.6167 LDB: ============= START OF LOAD BALANCING ============== 19036.5 LDB: ============== END OF LOAD BALANCING =============== 19036.5 LDB: =============== DONE WITH MIGRATION ================ 19036.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19036.9 LDB: Largest compute 1972 load 0.041055 is 12.5% of average load 0.329138 LDB: Average compute 0.011242 is 3.4% of average load 0.329138 LDB: TIME 19036.9 LOAD: AVG 0.329138 MAX 0.353504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19036.9 LOAD: AVG 0.329138 MAX 0.353504 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19036.9 LOAD: AVG 0.329138 MAX 0.346228 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19036.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19036.9 PRESSURE: 40742000 416.006 -221.721 89.1138 -221.721 1177.17 -69.3589 89.1138 -69.3589 54.9837 GPRESSURE: 40742000 437.464 -342.65 109.126 -131.236 1097.38 59.9867 124.076 -205.754 180.065 PRESSAVG: 40742000 -2.32203 -7.17046 72.2386 -7.17046 26.8428 23.3976 72.2386 23.3976 -11.5099 GPRESSAVG: 40742000 -1.87218 -7.22216 72.8041 -6.51895 26.9589 23.0927 71.8644 23.4754 -11.3008 TIMING: 40742000 CPU: 19036.8, 0.00926148/step Wall: 19036.8, 0.00926148/step, 23.8174 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40742000 1974.5589 10495.4460 6899.1164 93.6879 -81648.0931 728.0647 0.0000 0.0000 24528.5121 -36928.7071 311.7115 -61457.2192 -36752.7544 310.6793 549.3856 571.6377 350149.1209 4.3370 4.5953 PRESSURE: 40742500 -105.742 -89.266 -266.47 -89.266 190.107 200.175 -266.47 200.175 -9.83688 GPRESSURE: 40742500 -137.686 -125.673 -331.096 -88.5301 221.999 278.257 -307.638 159.197 11.3482 PRESSAVG: 40742500 -4.03279 0.788644 39.6878 0.788644 7.0436 -25.2772 39.6878 -25.2772 8.77455 GPRESSAVG: 40742500 -5.4829 2.3882 39.8277 0.885359 6.5917 -25.921 39.8201 -29.0488 6.16488 TIMING: 40742500 CPU: 19041.5, 0.0092203/step Wall: 19041.5, 0.0092203/step, 23.7103 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40742500 1960.5012 10490.1590 6912.8450 95.6226 -81661.8392 820.6159 0.0000 0.0000 24519.5712 -36862.5242 311.5979 -61382.0954 -36684.5828 310.6959 24.8428 31.8868 350223.6362 3.9285 2.4246 PRESSURE: 40743000 354.883 326.269 197.732 326.269 287.085 -103.11 197.732 -103.11 13.4755 GPRESSURE: 40743000 327.006 215.055 166.415 170.463 391.541 -167.42 188.12 -181.698 10.4825 PRESSAVG: 40743000 -8.53255 17.0167 30.606 17.0167 36.6787 -10.0069 30.606 -10.0069 14.6341 GPRESSAVG: 40743000 -10.1933 18.1772 30.6009 17.8217 38.9451 -8.59425 31.8499 -9.12886 15.7951 TIMING: 40743000 CPU: 19046.1, 0.00924629/step Wall: 19046.1, 0.00924629/step, 23.7758 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40743000 1987.8887 10511.3188 6923.0604 92.6867 -81770.9376 927.0312 0.0000 0.0000 24293.3721 -37035.5798 308.7233 -61328.9519 -36856.9595 311.9531 218.4813 243.0098 349959.7224 14.2601 14.8490 LDB: ============= START OF LOAD BALANCING ============== 19051.3 LDB: ============== END OF LOAD BALANCING =============== 19051.3 LDB: =============== DONE WITH MIGRATION ================ 19051.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19051.7 LDB: Largest compute 1184 load 0.043588 is 13.3% of average load 0.328882 LDB: Average compute 0.011257 is 3.4% of average load 0.328882 LDB: TIME 19051.7 LOAD: AVG 0.328882 MAX 0.35816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19051.7 LOAD: AVG 0.328882 MAX 0.35816 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19051.7 LOAD: AVG 0.328882 MAX 0.346746 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19051.7 LDB: =============== DONE WITH MIGRATION ================ 19051.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40743500 -380.459 35.4146 -18.1617 35.4146 -177.922 70.7236 -18.1617 70.7236 399.526 GPRESSURE: 40743500 -410.978 -133.448 -72.0456 55.9303 -30.767 152.552 -114.392 206.17 310.343 PRESSAVG: 40743500 -49.4613 40.0482 -4.73173 40.0482 0.380825 22.4125 -4.73173 22.4125 -28.7926 GPRESSAVG: 40743500 -48.6145 40.7123 -6.61057 39.4685 1.30239 21.8341 -5.38316 23.4041 -29.8005 TIMING: 40743500 CPU: 19050.7, 0.00927721/step Wall: 19050.7, 0.00927721/step, 23.854 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40743500 1913.6060 10382.8933 6862.2812 93.3021 -81379.6218 507.0927 0.0000 0.0000 24434.7089 -37185.7376 310.5195 -61620.4464 -37012.1971 310.1726 -52.9516 -43.8008 350651.8390 -25.9577 -25.7042 PRESSURE: 40744000 -112.869 125.19 -171.73 125.19 -199.238 -12.891 -171.73 -12.891 -546.03 GPRESSURE: 40744000 -189.596 122.075 -212.7 131.509 -148.749 152.024 -79.6345 -143.666 -444.067 PRESSAVG: 40744000 25.8469 35.0096 52.223 35.0096 30.7658 -5.69798 52.223 -5.69798 -5.88689 GPRESSAVG: 40744000 25.9585 34.2485 52.3475 36.4727 30.5012 -6.65459 51.9871 -7.30729 -5.63303 TIMING: 40744000 CPU: 19055.4, 0.00926938/step Wall: 19055.4, 0.00926938/step, 23.8326 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40744000 1934.4752 10418.3372 6807.0469 86.2914 -81571.0895 635.0738 0.0000 0.0000 24227.4259 -37462.4391 307.8853 -61689.8650 -37282.1137 308.9429 -286.0455 -260.8044 350061.4565 16.9086 16.9422 PRESSURE: 40744500 177.386 -160.644 -5.98455 -160.644 -545.771 -44.2371 -5.98455 -44.2371 468.257 GPRESSURE: 40744500 283.574 -107.368 183.863 -145.594 -515.518 -31.8715 -167.557 133.645 426.334 PRESSAVG: 40744500 61.4826 28.5678 11.191 28.5678 -43.9791 2.71059 11.191 2.71059 10.1682 GPRESSAVG: 40744500 61.3802 27.888 12.8405 27.3803 -43.4976 2.54286 10.4908 3.61006 10.2787 TIMING: 40744500 CPU: 19060, 0.00922535/step Wall: 19060, 0.00922534/step, 23.7181 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40744500 1899.3693 10346.3444 6890.9225 91.8146 -81694.8825 719.2037 0.0000 0.0000 24278.4274 -37468.8008 308.5334 -61747.2282 -37295.3591 309.0408 33.2909 64.7966 351730.4183 9.2239 9.3871 LDB: ============= START OF LOAD BALANCING ============== 19066.1 LDB: ============== END OF LOAD BALANCING =============== 19066.1 LDB: =============== DONE WITH MIGRATION ================ 19066.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19066.5 LDB: Largest compute 216 load 0.038502 is 11.7% of average load 0.329455 LDB: Average compute 0.011229 is 3.4% of average load 0.329455 LDB: TIME 19066.5 LOAD: AVG 0.329455 MAX 0.367857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19066.5 LOAD: AVG 0.329455 MAX 0.367857 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19066.5 LOAD: AVG 0.329455 MAX 0.347052 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19066.5 LDB: =============== DONE WITH MIGRATION ================ 19066.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40745000 WRITING COORDINATES TO RESTART FILE AT STEP 40745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40745000 215.96 64.5533 -156.292 64.5533 -114.897 99.1866 -156.292 99.1866 -456.701 GPRESSURE: 40745000 95.8094 -79.3235 -277.618 45.5955 50.5644 52.8734 -140.345 112.777 -429.422 PRESSAVG: 40745000 43.3058 33.4079 -2.77127 33.4079 -46.186 -13.9514 -2.77127 -13.9514 -8.22275 GPRESSAVG: 40745000 45.6899 34.8543 -3.54692 31.244 -46.9961 -14.6267 -2.92756 -15.7397 -9.70184 TIMING: 40745000 CPU: 19064.6, 0.00925167/step Wall: 19064.6, 0.00925167/step, 23.7845 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40745000 1902.1536 10486.1260 6860.6349 82.2582 -81369.9943 497.6444 0.0000 0.0000 24324.2300 -37216.9472 309.1155 -61541.1772 -37039.7244 309.4338 -118.5461 -94.3495 350384.0998 -3.7010 -3.6694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40745000 PRESSURE: 40745500 -553.208 16.9049 310.676 16.9049 -123.586 -231.986 310.676 -231.986 -199.579 GPRESSURE: 40745500 -553.11 89.7567 297.319 -61.2115 -131.407 -245.598 142.481 -102.382 -120.484 PRESSAVG: 40745500 -35.8605 5.75239 -6.68985 5.75239 -15.6403 -26.7654 -6.68985 -26.7654 -6.02871 GPRESSAVG: 40745500 -37.7101 5.71431 -5.1011 5.5794 -14.453 -24.1318 -6.3106 -25.8923 -5.37341 TIMING: 40745500 CPU: 19069.2, 0.00922634/step Wall: 19069.2, 0.00922634/step, 23.7181 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40745500 1891.6941 10392.4810 6865.1013 88.0941 -81429.3703 604.1946 0.0000 0.0000 24413.1593 -37174.6460 310.2456 -61587.8053 -37001.6063 309.8989 -292.1245 -268.3336 350105.9623 -19.1765 -19.1788 PRESSURE: 40746000 451.974 -183.965 -64.3424 -183.965 -96.298 -244.094 -64.3424 -244.094 -401.769 GPRESSURE: 40746000 519.443 -366.064 31.276 -147.359 -268.322 -187.822 -1.62621 -121.056 -204.546 PRESSAVG: 40746000 -28.8277 -16.6659 -12.098 -16.6659 5.36202 -4.99655 -12.098 -4.99655 19.9174 GPRESSAVG: 40746000 -28.6504 -16.7577 -12.8026 -17.9868 5.02081 -8.43769 -12.7774 -6.45842 19.0024 TIMING: 40746000 CPU: 19073.8, 0.009239/step Wall: 19073.8, 0.009239/step, 23.7494 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40746000 1947.2368 10351.4051 6824.9214 76.3890 -81447.2658 698.6546 0.0000 0.0000 24365.4705 -37183.1883 309.6396 -61548.6588 -37004.2384 310.7353 -15.3644 15.5249 350056.3029 -1.1827 -1.5424 PRESSURE: 40746500 662.676 -36.0352 168.49 -36.0352 -66.9996 205.631 168.49 205.631 47.9467 GPRESSURE: 40746500 480.646 3.66828 72.87 42.3722 -24.5464 286.998 63.3341 56.8988 208.668 PRESSAVG: 40746500 49.9839 8.77648 8.35132 8.77648 -45.1279 -16.8112 8.35132 -16.8112 -7.95683 GPRESSAVG: 40746500 50.7895 7.61249 9.70358 7.45937 -43.4396 -13.4246 7.03357 -16.1612 -9.14769 TIMING: 40746500 CPU: 19078.5, 0.00926285/step Wall: 19078.5, 0.00926285/step, 23.8094 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40746500 1933.9236 10453.6703 6871.2744 95.2589 -81349.9290 674.3655 0.0000 0.0000 24431.6822 -36889.7540 310.4810 -61321.4362 -36714.5798 310.1347 214.5409 221.5890 350515.2327 -1.0336 -0.5993 LDB: ============= START OF LOAD BALANCING ============== 19080.9 LDB: ============== END OF LOAD BALANCING =============== 19080.9 LDB: =============== DONE WITH MIGRATION ================ 19080.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19081.3 LDB: Largest compute 3020 load 0.040187 is 12.2% of average load 0.329895 LDB: Average compute 0.011243 is 3.4% of average load 0.329895 LDB: TIME 19081.3 LOAD: AVG 0.329895 MAX 0.352598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19081.3 LOAD: AVG 0.329895 MAX 0.352598 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19081.3 LOAD: AVG 0.329895 MAX 0.347188 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19081.3 LDB: =============== DONE WITH MIGRATION ================ 19081.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40747000 11.3916 -270.495 292.183 -270.495 97.3086 233.947 292.183 233.947 777.504 GPRESSURE: 40747000 112.826 -237.767 291.882 -183.955 318.554 70.8015 305.48 334.327 614.019 PRESSAVG: 40747000 25.3275 -11.7625 9.89468 -11.7625 -85.1073 53.8299 9.89468 53.8299 11.6301 GPRESSAVG: 40747000 26.0139 -10.5873 9.73231 -10.9678 -86.6027 52.1371 9.81929 54.5076 10.0717 TIMING: 40747000 CPU: 19083.1, 0.00926083/step Wall: 19083.1, 0.00926083/step, 23.8029 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40747000 1933.1714 10418.2828 6795.8880 91.4792 -81480.5755 659.3799 0.0000 0.0000 24537.3190 -37045.0552 311.8234 -61582.3742 -36859.2343 311.2387 295.4015 348.4665 351192.3332 -16.0499 -16.8390 PRESSURE: 40747500 -102.65 -38.8159 -75.9322 -38.8159 103.02 -38.1336 -75.9322 -38.1336 -79.6018 GPRESSURE: 40747500 -114.367 -26.7271 104.52 -46.4863 289.032 30.6148 -37.4763 -19.0585 -173.519 PRESSAVG: 40747500 8.78533 -19.8937 2.75705 -19.8937 11.5494 -14.3921 2.75705 -14.3921 8.97161 GPRESSAVG: 40747500 9.67577 -19.4761 2.67475 -19.9095 11.7706 -14.6107 4.3857 -14.1052 8.52292 TIMING: 40747500 CPU: 19087.7, 0.00926323/step Wall: 19087.7, 0.00926323/step, 23.8078 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40747500 1931.6737 10428.9921 6820.5818 90.7427 -81284.7455 380.7896 0.0000 0.0000 24499.1182 -37132.8475 311.3380 -61631.9657 -36954.5764 311.0342 -26.4105 0.3821 350634.9856 9.7688 9.9898 PRESSURE: 40748000 -421.465 -42.6306 36.826 -42.6306 -102.175 43.8476 36.826 43.8476 228.353 GPRESSURE: 40748000 -391.043 -193.859 -24.4583 67.1918 -38.3261 54.3589 242.098 -14.9602 134.292 PRESSAVG: 40748000 -20.4442 -48.4215 -3.92642 -48.4215 -6.37511 25.4036 -3.92642 25.4036 12.2231 GPRESSAVG: 40748000 -22.033 -50.176 -3.86159 -46.7086 -6.35723 26.2919 -4.52694 24.1199 14.1431 TIMING: 40748000 CPU: 19092.4, 0.00929707/step Wall: 19092.4, 0.00929707/step, 23.8935 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40748000 1951.5907 10442.3032 6855.8350 81.2315 -81304.1642 474.0939 0.0000 0.0000 24312.2530 -37186.8568 308.9633 -61499.1098 -37015.3180 309.8923 -98.4294 -98.3591 350500.3687 -4.8654 -4.7491 LDB: ============= START OF LOAD BALANCING ============== 19095.8 LDB: ============== END OF LOAD BALANCING =============== 19095.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19095.8 LDB: ============= START OF LOAD BALANCING ============== 19096.1 LDB: Largest compute 1184 load 0.041206 is 12.5% of average load 0.330052 LDB: Average compute 0.011263 is 3.4% of average load 0.330052 LDB: TIME 19096.1 LOAD: AVG 0.330052 MAX 0.352527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19096.1 LOAD: AVG 0.330052 MAX 0.352527 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19096.1 LOAD: AVG 0.330052 MAX 0.347234 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19096.1 LDB: =============== DONE WITH MIGRATION ================ 19096.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40748500 391.732 -180.398 -151.354 -180.398 -181.881 -188.48 -151.354 -188.48 -273.679 GPRESSURE: 40748500 398.188 -30.6649 -147.499 -194.226 -351.057 -87.1911 -104.552 -331.75 -122.339 PRESSAVG: 40748500 -28.8777 26.2078 -36.9219 26.2078 21.0254 23.984 -36.9219 23.984 11.1545 GPRESSAVG: 40748500 -28.5197 28.2425 -36.4194 27.1324 18.8028 23.2753 -37.0494 26.0031 11.5843 TIMING: 40748500 CPU: 19097, 0.00928569/step Wall: 19097, 0.00928569/step, 23.8629 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40748500 1902.1878 10447.8230 6816.2589 92.3355 -81610.7485 823.8034 0.0000 0.0000 24441.2670 -37087.0729 310.6028 -61528.3399 -36907.3740 309.1860 -21.2762 -25.0690 350908.7105 1.1008 0.6225 PRESSURE: 40749000 11.9424 -46.881 -156.041 -46.881 81.9639 -139.55 -156.041 -139.55 -300.212 GPRESSURE: 40749000 33.3561 13.3706 -254.948 -139.724 117.42 -141.98 -181.99 -179.272 -304.804 PRESSAVG: 40749000 20.5453 0.872163 -81.8491 0.872163 44.0906 -11.8208 -81.8491 -11.8208 3.90432 GPRESSAVG: 40749000 21.2229 2.4926 -81.5726 1.05987 43.8934 -13.4897 -80.5562 -11.5932 4.97063 TIMING: 40749000 CPU: 19101.7, 0.00929382/step Wall: 19101.7, 0.00929382/step, 23.8825 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40749000 1870.1812 10453.0561 6933.2462 100.1255 -81268.1029 525.2766 0.0000 0.0000 24473.0699 -36913.1472 311.0070 -61386.2172 -36727.0446 311.2518 -68.7687 -51.3426 350193.0051 22.8468 23.3623 PRESSURE: 40749500 316.348 54.4788 -85.2961 54.4788 117.914 -155.949 -85.2961 -155.949 117.606 GPRESSURE: 40749500 410.795 -208.78 -132.05 106.56 -10.3596 -98.9812 -78.0749 -267.819 144.758 PRESSAVG: 40749500 -5.50013 -49.8226 -57.3336 -49.8226 -15.1344 -17.8581 -57.3336 -17.8581 -11.8606 GPRESSAVG: 40749500 -3.68428 -49.1312 -58.0112 -52.4263 -16.0265 -18.073 -56.7916 -15.8288 -12.7178 TIMING: 40749500 CPU: 19106.3, 0.00925954/step Wall: 19106.3, 0.00925954/step, 23.7932 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40749500 1918.4337 10599.2535 6936.6603 96.2795 -81550.8237 691.9650 0.0000 0.0000 24282.1967 -37026.0351 308.5813 -61308.2318 -36854.4444 310.5351 183.9562 181.7312 351330.3244 -10.8317 -10.8095 LDB: ============= START OF LOAD BALANCING ============== 19110.6 LDB: ============== END OF LOAD BALANCING =============== 19110.6 LDB: =============== DONE WITH MIGRATION ================ 19110.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19111 LDB: Largest compute 1184 load 0.042932 is 13.1% of average load 0.328070 LDB: Average compute 0.011236 is 3.4% of average load 0.328070 LDB: TIME 19111 LOAD: AVG 0.32807 MAX 0.35112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19111 LOAD: AVG 0.32807 MAX 0.35112 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19111 LOAD: AVG 0.32807 MAX 0.345809 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19111 LDB: =============== DONE WITH MIGRATION ================ 19111 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40750000 WRITING COORDINATES TO RESTART FILE AT STEP 40750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40750000 100.061 -62.5541 48.8352 -62.5541 364.987 -10.0933 48.8352 -10.0933 228.255 GPRESSURE: 40750000 55.4547 -69.5903 93.3962 125.17 535.815 -170.279 27.0091 -254.762 165.675 PRESSAVG: 40750000 42.1086 -51.134 32.1466 -51.134 25.0137 -7.67558 32.1466 -7.67558 2.43712 GPRESSAVG: 40750000 42.9495 -49.7752 33.2668 -50.5361 25.5747 -6.36546 31.4393 -7.40315 2.02804 TIMING: 40750000 CPU: 19111, 0.00936099/step Wall: 19111, 0.00936099/step, 24.0525 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40750000 1849.2263 10270.1026 6896.9174 88.5798 -81378.7781 598.5753 0.0000 0.0000 24506.5370 -37168.8398 311.4323 -61675.3768 -36989.6211 309.8538 231.1013 252.3150 350421.4025 23.1865 23.5174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40750000 PRESSURE: 40750500 418.521 -332.55 -247.574 -332.55 -495.251 -192.444 -247.574 -192.444 -125.091 GPRESSURE: 40750500 541.176 -257.81 -27.1773 -297.25 -390.94 -248.718 -297.413 -84.4499 -254.445 PRESSAVG: 40750500 -18.811 -89.3061 9.38464 -89.3061 65.6858 -29.0877 9.38464 -29.0877 25.2477 GPRESSAVG: 40750500 -20.009 -89.8006 9.6138 -88.5461 67.658 -29.1582 8.14119 -26.2602 24.2475 TIMING: 40750500 CPU: 19115.6, 0.00926727/step Wall: 19115.6, 0.00926727/step, 23.8104 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40750500 1895.4407 10515.1509 6874.8276 93.6785 -81256.3348 644.0048 0.0000 0.0000 24295.9092 -36937.3231 308.7556 -61233.2323 -36763.9785 309.8254 -67.2738 -34.7363 350837.7618 24.0409 23.9655 PRESSURE: 40751000 -143.391 -197.678 -483.034 -197.678 -0.685245 473.428 -483.034 473.428 72.338 GPRESSURE: 40751000 -189.507 -310.095 -394.341 -188.385 36.4907 612.729 -274.895 347.723 65.6045 PRESSAVG: 40751000 -80.5764 -33.812 38.4814 -33.812 61.5341 13.5312 38.4814 13.5312 -16.1014 GPRESSAVG: 40751000 -78.36 -33.9041 37.5345 -33.2987 60.9664 15.5919 37.3641 12.2877 -15.8222 TIMING: 40751000 CPU: 19120.2, 0.00921584/step Wall: 19120.2, 0.00921584/step, 23.677 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40751000 1920.5179 10354.9855 6874.0876 108.6830 -81122.2638 557.3322 0.0000 0.0000 24435.3575 -36871.3001 310.5277 -61306.6576 -36697.2939 310.6094 -23.9128 -29.1373 352205.1746 -11.7146 -11.0719 LDB: ============= START OF LOAD BALANCING ============== 19125.4 LDB: ============== END OF LOAD BALANCING =============== 19125.4 LDB: =============== DONE WITH MIGRATION ================ 19125.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19125.8 LDB: Largest compute 1184 load 0.044061 is 13.4% of average load 0.328597 LDB: Average compute 0.011220 is 3.4% of average load 0.328597 LDB: TIME 19125.8 LOAD: AVG 0.328597 MAX 0.354074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19125.8 LOAD: AVG 0.328597 MAX 0.354074 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19125.8 LOAD: AVG 0.328597 MAX 0.34635 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19125.8 LDB: =============== DONE WITH MIGRATION ================ 19125.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40751500 180.05 -87.7066 95.049 -87.7066 759.742 -132.3 95.049 -132.3 -565.023 GPRESSURE: 40751500 358.541 -301.702 81.2786 -57.3447 611.507 -231.195 15.689 -5.15977 -510.46 PRESSAVG: 40751500 -20.4321 39.5191 56.2408 39.5191 8.80624 16.4217 56.2408 16.4217 -6.22993 GPRESSAVG: 40751500 -19.7828 38.4086 56.8634 40.195 8.68657 15.5273 56.8734 16.8872 -6.10055 TIMING: 40751500 CPU: 19124.9, 0.00930266/step Wall: 19124.9, 0.00930266/step, 23.8988 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40751500 1894.5595 10479.8044 6883.3071 92.7852 -81318.0968 740.4355 0.0000 0.0000 24431.3825 -36795.8226 310.4772 -61227.2051 -36620.5189 310.8686 124.9229 153.1960 350818.7194 -5.9519 -5.7323 PRESSURE: 40752000 -80.2528 -52.3636 49.9608 -52.3636 274.565 -23.4686 49.9608 -23.4686 -80.8066 GPRESSURE: 40752000 24.008 -205.377 -125.863 132.945 244.705 -48.3358 41.7136 -12.1239 -150.408 PRESSAVG: 40752000 23.5785 0.60325 33.6164 0.60325 97.3114 39.1975 33.6164 39.1975 -11.6541 GPRESSAVG: 40752000 23.4573 1.59279 32.8078 1.41061 98.4384 39.4542 32.9418 38.074 -13.0354 TIMING: 40752000 CPU: 19129.5, 0.00929242/step Wall: 19129.5, 0.00929242/step, 23.8712 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40752000 1892.4422 10412.8437 6917.9295 92.1917 -81453.4515 659.5841 0.0000 0.0000 24088.9256 -37389.5347 306.1252 -61478.4603 -37216.5740 310.3853 37.8353 39.4351 351094.8156 36.4119 36.2868 PRESSURE: 40752500 -493.029 -673.555 -441.774 -673.555 -534.427 24.9446 -441.774 24.9446 -435.583 GPRESSURE: 40752500 -529.957 -689.365 -353.433 -556.19 -455.621 57.5422 -227.826 -116.197 -460.045 PRESSAVG: 40752500 25.2958 -9.27792 -9.31949 -9.27792 -30.0065 19.7043 -9.31949 19.7043 -27.75 GPRESSAVG: 40752500 26.0446 -10.3221 -11.4819 -9.21375 -31.4224 19.1828 -9.97975 18.5182 -27.8816 TIMING: 40752500 CPU: 19134.2, 0.00932035/step Wall: 19134.2, 0.00932035/step, 23.9417 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40752500 1920.8579 10320.1232 6869.4867 94.2763 -81150.9931 509.0171 0.0000 0.0000 24434.0759 -37003.1560 310.5114 -61437.2319 -36827.5906 309.7467 -487.6796 -481.8742 351261.9932 -10.8202 -11.0865 LDB: ============= START OF LOAD BALANCING ============== 19140.4 LDB: ============== END OF LOAD BALANCING =============== 19140.4 LDB: =============== DONE WITH MIGRATION ================ 19140.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19140.7 LDB: Largest compute 732 load 0.041700 is 12.7% of average load 0.327843 LDB: Average compute 0.011233 is 3.4% of average load 0.327843 LDB: TIME 19140.7 LOAD: AVG 0.327843 MAX 0.353631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19140.7 LOAD: AVG 0.327843 MAX 0.353631 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19140.7 LOAD: AVG 0.327843 MAX 0.345626 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19140.7 LDB: =============== DONE WITH MIGRATION ================ 19140.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40753000 -1026.32 60.3243 -1.58482 60.3243 -45.3577 28.7096 -1.58482 28.7096 180.952 GPRESSURE: 40753000 -835.459 200.004 -22.8293 6.7561 -66.0515 105.414 88.2778 -78.3682 97.538 PRESSAVG: 40753000 -43.3185 3.27359 -30.8873 3.27359 37.5612 2.08936 -30.8873 2.08936 14.9076 GPRESSAVG: 40753000 -43.5714 4.80416 -29.1743 2.71013 36.5612 3.00093 -31.6604 4.02829 13.1107 TIMING: 40753000 CPU: 19138.8, 0.00936675/step Wall: 19138.8, 0.00936675/step, 24.0595 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40753000 1889.2822 10445.0872 6869.0307 84.5790 -81197.0939 584.3898 0.0000 0.0000 24680.2797 -36644.4453 313.6402 -61324.7250 -36466.2398 310.9354 -296.9090 -267.9908 351302.4592 3.0501 2.0335 PRESSURE: 40753500 88.036 -283.031 -342.372 -283.031 251.394 -43.7684 -342.372 -43.7684 -107.777 GPRESSURE: 40753500 132.646 -118.796 -417.955 -301.982 362.631 -24.4814 -478.364 39.3048 -121.246 PRESSAVG: 40753500 -51.0769 2.8666 -26.4487 2.8666 14.3412 10.1217 -26.4487 10.1217 -14.5422 GPRESSAVG: 40753500 -51.7754 5.6203 -25.9465 3.09718 13.4916 9.78954 -23.9025 10.2784 -12.8139 TIMING: 40753500 CPU: 19143.5, 0.00924383/step Wall: 19143.5, 0.00924383/step, 23.7425 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40753500 1906.3187 10487.0120 6843.5317 85.8538 -81368.5500 714.6322 0.0000 0.0000 24580.0497 -36751.1519 312.3665 -61331.2015 -36569.8351 311.7845 77.2178 124.6767 350845.4541 -17.0926 -17.0326 PRESSURE: 40754000 91.8908 29.7858 -120.128 29.7858 380.456 -68.4266 -120.128 -68.4266 365.658 GPRESSURE: 40754000 85.0993 215.913 -102.537 54.124 479.652 -95.2494 -143.519 53.2241 248.608 PRESSAVG: 40754000 13.3153 49.6197 -12.8097 49.6197 -6.07276 -13.165 -12.8097 -13.165 -35.7555 GPRESSAVG: 40754000 14.462 46.2315 -14.3545 50.1382 -5.62086 -12.3343 -13.1466 -13.0337 -36.4627 TIMING: 40754000 CPU: 19148.1, 0.00929473/step Wall: 19148.1, 0.00929473/step, 23.872 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40754000 1865.4455 10503.4010 6835.1896 99.2110 -81253.9290 477.2182 0.0000 0.0000 24516.4407 -36957.0230 311.5581 -61473.4637 -36777.1548 311.5624 279.3348 271.1200 350987.2306 -9.5043 -9.2072 PRESSURE: 40754500 -15.4667 215.351 295.84 215.351 -103.96 -238.645 295.84 -238.645 28.363 GPRESSURE: 40754500 -28.3381 105.806 232.41 148.19 -184.596 -210.043 267.538 29.3966 191.219 PRESSAVG: 40754500 -62.2235 91.2603 -44.5947 91.2603 115.016 -6.45265 -44.5947 -6.45265 15.1553 GPRESSAVG: 40754500 -61.2529 90.2716 -44.0056 91.0272 114.606 -7.96066 -44.5458 -6.51997 15.2613 TIMING: 40754500 CPU: 19152.8, 0.00933393/step Wall: 19152.8, 0.00933393/step, 23.9713 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40754500 1894.9180 10542.6124 6832.0759 93.5452 -81039.5074 306.9984 0.0000 0.0000 24484.3520 -36885.0055 311.1503 -61369.3575 -36713.5562 311.0003 -30.3545 -7.2384 351743.2411 22.6492 22.8716 LDB: ============= START OF LOAD BALANCING ============== 19155.2 LDB: ============== END OF LOAD BALANCING =============== 19155.2 LDB: =============== DONE WITH MIGRATION ================ 19155.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19155.6 LDB: Largest compute 1184 load 0.042486 is 12.9% of average load 0.328750 LDB: Average compute 0.011242 is 3.4% of average load 0.328750 LDB: TIME 19155.6 LOAD: AVG 0.32875 MAX 0.355434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19155.6 LOAD: AVG 0.32875 MAX 0.355434 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19155.6 LOAD: AVG 0.32875 MAX 0.346271 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19155.6 LDB: =============== DONE WITH MIGRATION ================ 19155.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40755000 WRITING COORDINATES TO RESTART FILE AT STEP 40755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40755000 203.485 -335.313 168.835 -335.313 532.564 146.176 168.835 146.176 541.527 GPRESSURE: 40755000 281.708 -234.746 -53.11 -287.348 502.546 281.004 180.772 98.3225 601.29 PRESSAVG: 40755000 4.23304 14.4021 -48.0507 14.4021 44.6468 7.44262 -48.0507 7.44262 19.2196 GPRESSAVG: 40755000 1.6846 14.4953 -49.485 14.2257 45.8133 7.79079 -48.924 7.43961 19.9329 TIMING: 40755000 CPU: 19157.5, 0.00933929/step Wall: 19157.5, 0.00933929/step, 23.9838 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40755000 1935.9418 10476.6098 6835.9975 85.1842 -81522.1967 757.2697 0.0000 0.0000 24417.1064 -37014.0875 310.2958 -61431.1939 -36845.9511 310.5813 425.8586 461.8481 350732.3709 22.6998 22.4769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40755000 PRESSURE: 40755500 71.8941 -39.2726 -181.34 -39.2726 -391.978 -168.274 -181.34 -168.274 -473.324 GPRESSURE: 40755500 75.789 -220.618 38.0682 -185.291 -309.504 -68.0043 -50.0872 -245.366 -538.7 PRESSAVG: 40755500 -29.0604 -42.6139 -17.4939 -42.6139 42.0796 23.1469 -17.4939 23.1469 -17.5106 GPRESSAVG: 40755500 -26.5481 -40.9638 -16.2969 -42.0658 41.7424 22.0974 -17.8693 23.7085 -17.6738 TIMING: 40755500 CPU: 19162.1, 0.00929018/step Wall: 19162.1, 0.00929018/step, 23.8564 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40755500 1912.9253 10510.1206 6862.8311 96.1374 -81258.5230 554.8633 0.0000 0.0000 24551.2541 -36770.3911 312.0005 -61321.6452 -36593.2326 311.6246 -264.4693 -257.4717 351316.2199 -1.4972 -0.8265 PRESSURE: 40756000 -234.459 -170.257 113.925 -170.257 -482.597 -3.19754 113.925 -3.19754 -891.314 GPRESSURE: 40756000 -150.231 1.89101 184.956 -157.607 -588.123 24.4375 110.991 9.14217 -846.4 PRESSAVG: 40756000 -38.314 68.7923 12.7875 68.7923 -13.4684 31.3677 12.7875 31.3677 26.5984 GPRESSAVG: 40756000 -39.3567 68.8028 11.3194 70.6201 -12.5148 31.7347 11.4556 32.2042 26.3322 TIMING: 40756000 CPU: 19166.7, 0.00923247/step Wall: 19166.7, 0.00923247/step, 23.7069 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40756000 1870.1449 10563.9384 6890.3702 85.7455 -81183.8095 430.6798 0.0000 0.0000 24761.3216 -36581.6092 314.6701 -61342.9307 -36407.7317 311.8766 -536.1233 -528.2514 352625.3868 -8.3947 -8.5131 LDB: ============= START OF LOAD BALANCING ============== 19170.1 LDB: ============== END OF LOAD BALANCING =============== 19170.1 LDB: =============== DONE WITH MIGRATION ================ 19170.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19170.5 LDB: Largest compute 1184 load 0.042142 is 12.8% of average load 0.328241 LDB: Average compute 0.011212 is 3.4% of average load 0.328241 LDB: TIME 19170.5 LOAD: AVG 0.328241 MAX 0.358209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19170.5 LOAD: AVG 0.328241 MAX 0.358209 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19170.5 LOAD: AVG 0.328241 MAX 0.345252 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19170.5 LDB: =============== DONE WITH MIGRATION ================ 19170.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40756500 -202.871 -354.81 -123.565 -354.81 -463.895 -73.2843 -123.565 -73.2843 -441.481 GPRESSURE: 40756500 -179.243 -238.153 -12.3076 -358.748 -327.798 -38.8746 -251.744 59.679 -479.048 PRESSAVG: 40756500 2.73058 15.4028 -31.9416 15.4028 -17.8639 -7.18888 -31.9416 -7.18888 -13.0274 GPRESSAVG: 40756500 3.49314 15.3781 -31.54 16.2746 -16.1794 -5.05553 -31.764 -8.56067 -11.2469 TIMING: 40756500 CPU: 19171.3, 0.00924704/step Wall: 19171.3, 0.00924704/step, 23.7431 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40756500 1975.0384 10419.6722 6958.4137 93.2701 -81372.2727 627.7877 0.0000 0.0000 24413.2277 -36884.8628 310.2465 -61298.0905 -36711.2007 311.6314 -369.4157 -328.6964 351045.8102 -9.3869 -7.9777 PRESSURE: 40757000 57.0885 339.576 231.024 339.576 -495.158 -235.082 231.024 -235.082 -346.748 GPRESSURE: 40757000 90.1976 315.911 129.033 89.5835 -465.91 -159.754 158.151 -140.169 -333.455 PRESSAVG: 40757000 24.7913 -44.7838 -10.7839 -44.7838 20.0707 -20.0083 -10.7839 -20.0083 -6.81184 GPRESSAVG: 40757000 25.2154 -44.0239 -12.1176 -41.5476 18.9049 -20.0003 -11.6916 -20.2296 -6.88422 TIMING: 40757000 CPU: 19176, 0.00925542/step Wall: 19176, 0.00925542/step, 23.7633 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40757000 1924.9589 10360.2502 6869.8036 96.2692 -81131.6112 550.2443 0.0000 0.0000 24380.0006 -36950.0844 309.8242 -61330.0850 -36764.1641 311.4031 -261.6056 -236.3892 350639.4054 12.6834 12.4120 PRESSURE: 40757500 -208.837 228.259 63.3762 228.259 -26.6536 -87.735 63.3762 -87.735 -406.027 GPRESSURE: 40757500 -60.8142 281.595 65.9354 69.0931 -68.8918 121.195 21.6293 -309.823 -427.402 PRESSAVG: 40757500 -6.62646 23.4895 -41.9251 23.4895 37.8444 6.16557 -41.9251 6.16557 17.8631 GPRESSAVG: 40757500 -6.36723 21.9971 -40.9775 24.7041 38.3114 6.05736 -42.1473 5.39592 20.0949 TIMING: 40757500 CPU: 19180.6, 0.00924937/step Wall: 19180.6, 0.00924937/step, 23.7465 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40757500 1948.0966 10550.4423 6895.5363 88.8599 -81454.8277 682.1109 0.0000 0.0000 24277.9008 -37011.8808 308.5267 -61289.7816 -36833.7480 310.8980 -213.8393 -185.7028 351275.5579 16.3604 17.3464 LDB: ============= START OF LOAD BALANCING ============== 19184.9 LDB: ============== END OF LOAD BALANCING =============== 19184.9 LDB: =============== DONE WITH MIGRATION ================ 19184.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19185.3 LDB: Largest compute 3309 load 0.042269 is 12.8% of average load 0.329159 LDB: Average compute 0.011228 is 3.4% of average load 0.329159 LDB: TIME 19185.3 LOAD: AVG 0.329159 MAX 0.356151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19185.3 LOAD: AVG 0.329159 MAX 0.356151 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19185.3 LOAD: AVG 0.329159 MAX 0.347026 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19185.3 LDB: =============== DONE WITH MIGRATION ================ 19185.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40758000 -390.437 185.425 -295.33 185.425 -42.3241 -129.869 -295.33 -129.869 -492.197 GPRESSURE: 40758000 -205.88 304.529 -275.542 164.676 -75.1276 -268.23 -193.236 -86.1284 -612.508 PRESSAVG: 40758000 -6.16341 7.65192 -13.7685 7.65192 -13.6493 1.68347 -13.7685 1.68347 -38.6596 GPRESSAVG: 40758000 -5.43374 9.94871 -16.4364 7.67689 -13.5392 2.4187 -10.993 0.0547216 -38.8611 TIMING: 40758000 CPU: 19185.2, 0.00927324/step Wall: 19185.2, 0.00927324/step, 23.8065 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40758000 1905.0071 10440.9133 6925.0185 96.3404 -81411.0216 478.0207 0.0000 0.0000 24356.6310 -37209.0905 309.5272 -61565.7215 -37043.8259 309.4074 -308.3195 -297.8384 350116.5465 -19.4908 -19.2780 PRESSURE: 40758500 239.935 -91.3611 413.618 -91.3611 163.309 82.1553 413.618 82.1553 -209.5 GPRESSURE: 40758500 291.228 -171.912 470.916 -12.0032 215.549 36.8887 170.515 298.49 -237.912 PRESSAVG: 40758500 -45.0555 54.6037 -32.264 54.6037 68.1044 -6.19296 -32.264 -6.19296 15.8668 GPRESSAVG: 40758500 -46.2121 53.1359 -31.7329 56.4778 69.529 -5.85937 -32.1341 -4.71723 15.492 TIMING: 40758500 CPU: 19189.8, 0.0092244/step Wall: 19189.8, 0.0092244/step, 23.6798 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40758500 1887.2291 10473.2633 6890.3627 104.2997 -81416.0926 728.2516 0.0000 0.0000 24301.0709 -37031.6152 308.8212 -61332.6861 -36861.5145 310.3867 64.5811 89.6214 351706.4514 12.9719 12.9363 PRESSURE: 40759000 79.0995 160.081 -266.525 160.081 -153.646 -217.933 -266.525 -217.933 381.372 GPRESSURE: 40759000 209.08 165.33 -310.632 247.913 -40.0867 -224.284 -213.827 -109.889 248.956 PRESSAVG: 40759000 -29.2306 23.6767 -68.5413 23.6767 46.6057 5.69766 -68.5413 5.69766 13.108 GPRESSAVG: 40759000 -28.4338 23.7198 -68.753 24.7138 46.0977 5.50939 -66.7418 5.27452 13.773 TIMING: 40759000 CPU: 19194.4, 0.00916716/step Wall: 19194.4, 0.00916716/step, 23.5316 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40759000 1897.9584 10378.1512 6857.1055 88.5092 -81661.9132 628.3812 0.0000 0.0000 24412.3230 -37399.4846 310.2350 -61811.8076 -37218.4146 309.4195 102.2753 139.3166 349816.6252 10.1611 10.4790 LDB: ============= START OF LOAD BALANCING ============== 19199.6 LDB: ============== END OF LOAD BALANCING =============== 19199.6 LDB: =============== DONE WITH MIGRATION ================ 19199.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19200 LDB: Largest compute 454 load 0.041338 is 12.6% of average load 0.329380 LDB: Average compute 0.011260 is 3.4% of average load 0.329380 LDB: TIME 19200 LOAD: AVG 0.32938 MAX 0.355285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19200 LOAD: AVG 0.32938 MAX 0.355285 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19200 LOAD: AVG 0.32938 MAX 0.347226 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19200 LDB: =============== DONE WITH MIGRATION ================ 19200 Info: useSync: 1 useProxySync: 0 PRESSURE: 40759500 211.399 -143.204 345.482 -143.204 21.6569 38.6689 345.482 38.6689 547.196 GPRESSURE: 40759500 123.078 -153.489 376.519 -118.584 77.3698 15.0022 321.157 56.4657 602.662 PRESSAVG: 40759500 -60.5001 4.54648 -29.938 4.54648 56.1044 -8.06002 -29.938 -8.06002 39.3954 GPRESSAVG: 40759500 -60.8547 3.01168 -29.5363 5.39139 57.058 -7.51436 -30.2015 -7.62164 39.4041 TIMING: 40759500 CPU: 19199, 0.00923336/step Wall: 19199, 0.00923336/step, 23.7002 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40759500 1930.9560 10485.7396 6901.0642 89.7573 -81644.9971 700.7055 0.0000 0.0000 24514.6087 -37022.1658 311.5348 -61536.7745 -36853.7916 310.6483 260.0839 267.7033 349731.4826 11.6666 11.8691 WRITING COORDINATES TO DCD FILE AT STEP 40760000 WRITING COORDINATES TO RESTART FILE AT STEP 40760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40760000 -252.459 207.709 -73.5508 207.709 -286.969 193.739 -73.5508 193.739 -113.91 GPRESSURE: 40760000 -340.946 188.404 -10.1834 315.623 -180.493 82.2712 -51.9338 239.152 -99.3882 PRESSAVG: 40760000 -18.6321 -6.07258 24.6272 -6.07258 -15.6659 -24.3784 24.6272 -24.3784 -15.3898 GPRESSAVG: 40760000 -18.6731 -4.65931 24.7277 -7.53251 -16.2053 -24.876 26.8646 -22.3086 -15.3125 TIMING: 40760000 CPU: 19203.7, 0.00928569/step Wall: 19203.7, 0.0092857/step, 23.8333 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40760000 1900.3603 10430.4814 6873.6047 101.8763 -81534.0627 699.5638 0.0000 0.0000 24339.0856 -37189.0907 309.3043 -61528.1762 -37005.8705 310.4005 -217.7792 -206.9423 351590.0815 -16.5626 -16.7303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40760000 PRESSURE: 40760500 -388.189 172.306 -18.8894 172.306 -356.031 -260.137 -18.8894 -260.137 303.949 GPRESSURE: 40760500 -269.451 199.439 54.4728 315.421 -372.248 -191.901 245.368 -172.81 281.891 PRESSAVG: 40760500 -35.4536 -33.7106 -15.6367 -33.7106 60.2089 -25.3464 -15.6367 -25.3464 -11.7923 GPRESSAVG: 40760500 -35.8479 -36.0753 -15.7521 -33.3008 62.0407 -24.1442 -15.2487 -27.3308 -10.1479 TIMING: 40760500 CPU: 19208.3, 0.00925378/step Wall: 19208.3, 0.00925378/step, 23.7501 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40760500 1890.8728 10453.7657 6882.5337 95.0192 -81699.5321 606.8183 0.0000 0.0000 24470.6513 -37299.8710 310.9762 -61770.5223 -37120.2298 309.9772 -146.7568 -119.9362 349326.0359 4.3210 5.3483 LDB: ============= START OF LOAD BALANCING ============== 19214.4 LDB: ============== END OF LOAD BALANCING =============== 19214.4 LDB: =============== DONE WITH MIGRATION ================ 19214.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19214.8 LDB: Largest compute 1184 load 0.041223 is 12.5% of average load 0.331107 LDB: Average compute 0.011291 is 3.4% of average load 0.331107 LDB: TIME 19214.8 LOAD: AVG 0.331107 MAX 0.352923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19214.8 LOAD: AVG 0.331107 MAX 0.352923 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19214.8 LOAD: AVG 0.331107 MAX 0.348309 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19214.8 LDB: =============== DONE WITH MIGRATION ================ 19214.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40761000 -442.083 -101.99 -54.154 -101.99 -46.1641 315.514 -54.154 315.514 -215.32 GPRESSURE: 40761000 -421.999 -1.28086 -43.8412 -283.577 69.6127 351.072 68.167 213.347 -219.633 PRESSAVG: 40761000 -65.878 52.7443 32.811 52.7443 49.9921 -8.38383 32.811 -8.38383 -0.00468698 GPRESSAVG: 40761000 -65.0947 52.6615 32.3841 52.1126 50.9888 -9.34154 31.7228 -5.59553 -0.571766 TIMING: 40761000 CPU: 19212.9, 0.00922627/step Wall: 19212.9, 0.00922627/step, 23.6782 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40761000 1917.3967 10504.9973 6923.9996 86.8026 -81392.5644 601.6278 0.0000 0.0000 24383.5577 -36974.1828 309.8694 -61357.7405 -36804.4880 310.6440 -234.5226 -190.6730 349892.4032 -5.2969 -4.8925 PRESSURE: 40761500 -41.4273 41.0844 -22.9727 41.0844 215.303 435.781 -22.9727 435.781 316.365 GPRESSURE: 40761500 131.25 -113.449 72.766 32.258 171.085 480.45 -4.52556 284.779 248.984 PRESSAVG: 40761500 -17.1741 37.9594 -8.90707 37.9594 -35.8003 22.1486 -8.90707 22.1486 -10.233 GPRESSAVG: 40761500 -16.7317 37.6977 -9.02775 38.6042 -36.2933 21.6518 -10.3838 21.8289 -9.05888 TIMING: 40761500 CPU: 19217.5, 0.00922085/step Wall: 19217.5, 0.00922085/step, 23.663 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40761500 1871.8158 10445.9215 6906.2354 88.4179 -81349.5920 617.4535 0.0000 0.0000 24306.9395 -37112.8084 308.8958 -61419.7479 -36943.6201 310.5640 163.4134 183.7730 349893.0080 -21.0691 -20.6946 PRESSURE: 40762000 254.859 -89.1654 -21.7145 -89.1654 206.937 -42.0956 -21.7145 -42.0956 -297.717 GPRESSURE: 40762000 328.453 -278.338 93.0673 -119.428 246.683 -46.9477 14.9679 -136.29 -286.663 PRESSAVG: 40762000 -47.2624 -6.65603 16.6496 -6.65603 69.5814 43.216 16.6496 43.216 19.0812 GPRESSAVG: 40762000 -46.1578 -7.04427 18.04 -7.74983 69.9574 43.5425 17.872 43.9665 18.3395 TIMING: 40762000 CPU: 19222.2, 0.00928695/step Wall: 19222.2, 0.00928695/step, 23.8313 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40762000 1958.8955 10482.1047 6853.4387 96.5484 -81538.7629 688.3629 0.0000 0.0000 24319.3746 -37140.0381 309.0538 -61459.4127 -36970.7669 310.3778 54.6929 96.1578 348851.6919 13.8001 14.0464 PRESSURE: 40762500 -213.027 -137.441 342.697 -137.441 173.749 125.617 342.697 125.617 -195.887 GPRESSURE: 40762500 -115.055 -273.167 350.932 -94.6125 59.7245 169.826 345.403 55.7126 -133.74 PRESSAVG: 40762500 -29.2675 12.3728 11.5656 12.3728 36.5755 -6.08281 11.5656 -6.08281 11.8037 GPRESSAVG: 40762500 -29.712 12.6578 13.2535 12.6769 35.548 -6.08661 9.91443 -6.99741 12.6891 TIMING: 40762500 CPU: 19226.8, 0.0093279/step Wall: 19226.8, 0.0093279/step, 23.9351 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40762500 1921.1454 10603.9214 6843.0646 96.8561 -81358.1075 608.7266 0.0000 0.0000 24164.0760 -37120.3173 307.0802 -61284.3933 -36935.7340 309.5170 -78.3886 -63.0235 350254.8903 6.3706 6.1750 LDB: ============= START OF LOAD BALANCING ============== 19229.3 LDB: ============== END OF LOAD BALANCING =============== 19229.3 LDB: =============== DONE WITH MIGRATION ================ 19229.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19229.7 LDB: Largest compute 454 load 0.041802 is 12.6% of average load 0.330667 LDB: Average compute 0.011299 is 3.4% of average load 0.330667 LDB: TIME 19229.7 LOAD: AVG 0.330667 MAX 0.351016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19229.7 LOAD: AVG 0.330667 MAX 0.351016 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19229.7 LOAD: AVG 0.330667 MAX 0.348319 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19229.7 LDB: =============== DONE WITH MIGRATION ================ 19229.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40763000 153.762 78.9255 107.662 78.9255 15.5509 491.169 107.662 491.169 -148.965 GPRESSURE: 40763000 320.58 60.88 110.258 97.313 22.939 347.86 99.6115 343.967 -172.401 PRESSAVG: 40763000 -0.874732 6.16423 -36.3361 6.16423 65.5795 4.10048 -36.3361 4.10048 14.6902 GPRESSAVG: 40763000 -0.0426271 5.83435 -37.9156 7.19436 66.45 3.25325 -37.2497 4.70406 16.058 TIMING: 40763000 CPU: 19231.5, 0.00929233/step Wall: 19231.5, 0.00929233/step, 23.8426 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40763000 1895.4970 10444.8358 6854.7994 91.9564 -81302.7076 701.9627 0.0000 0.0000 24300.9552 -37012.7010 308.8197 -61313.6563 -36835.3098 310.6931 6.7824 57.0393 350428.0252 26.4650 27.4884 PRESSURE: 40763500 -586.681 204.417 11.3856 204.417 -196.27 -220.137 11.3856 -220.137 -261.483 GPRESSURE: 40763500 -439.861 203.889 -71.3863 244.951 -169.996 -332.277 37.1279 -205.712 -353.092 PRESSAVG: 40763500 -62.9889 -23.5678 33.3768 -23.5678 46.4525 9.46962 33.3768 9.46962 19.8151 GPRESSAVG: 40763500 -61.4411 -22.2448 33.3248 -24.5251 47.2319 9.18566 31.7274 9.85014 19.9522 TIMING: 40763500 CPU: 19236.1, 0.00920624/step Wall: 19236.1, 0.00920624/step, 23.6204 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40763500 1935.2481 10364.9736 6884.7322 75.0079 -81200.1149 412.9175 0.0000 0.0000 24632.4244 -36894.8111 313.0321 -61527.2355 -36713.5316 309.9853 -348.1447 -320.9827 350782.3472 1.0929 1.9143 PRESSURE: 40764000 -33.8724 32.4947 327.897 32.4947 -304.631 -80.1385 327.897 -80.1385 231.009 GPRESSURE: 40764000 -159.837 61.9551 304.097 -0.370689 -78.1954 -33.5521 280.188 43.8581 198.483 PRESSAVG: 40764000 -23.6948 12.2901 -7.82765 12.2901 22.7561 -45.2968 -7.82765 -45.2968 32.8165 GPRESSAVG: 40764000 -21.8815 13.9759 -6.96919 10.8794 21.4133 -46.0767 -9.05562 -43.1953 33.2247 TIMING: 40764000 CPU: 19240.7, 0.00927746/step Wall: 19240.7, 0.00927746/step, 23.8018 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40764000 1837.2352 10513.4613 6889.3886 73.8949 -80955.5539 577.3601 0.0000 0.0000 24421.2026 -36643.0114 310.3478 -61064.2140 -36473.8585 311.2655 -35.8314 -13.1831 352308.5104 10.6259 10.9189 LDB: ============= START OF LOAD BALANCING ============== 19244.1 LDB: ============== END OF LOAD BALANCING =============== 19244.1 LDB: =============== DONE WITH MIGRATION ================ 19244.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19244.5 LDB: Largest compute 1184 load 0.041194 is 12.5% of average load 0.328468 LDB: Average compute 0.011221 is 3.4% of average load 0.328468 LDB: TIME 19244.5 LOAD: AVG 0.328468 MAX 0.353325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19244.5 LOAD: AVG 0.328468 MAX 0.353325 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19244.5 LOAD: AVG 0.328468 MAX 0.345984 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19244.5 LDB: =============== DONE WITH MIGRATION ================ 19244.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40764500 -136.189 -302.434 14.0902 -302.434 -138.706 192.226 14.0902 192.226 252.256 GPRESSURE: 40764500 -291.109 -203.506 47.4342 -140.848 38.0789 273.04 11.7504 -5.10725 331.285 PRESSAVG: 40764500 -46.1748 26.818 5.79383 26.818 20.7711 34.3629 5.79383 34.3629 14.0546 GPRESSAVG: 40764500 -46.9346 28.7898 6.66729 26.2027 21.7121 34.6901 6.94905 32.7523 14.7666 TIMING: 40764500 CPU: 19245.4, 0.00928074/step Wall: 19245.4, 0.00928074/step, 23.809 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40764500 1898.7917 10356.1855 6893.3072 101.3878 -81154.9331 595.9309 0.0000 0.0000 24420.7744 -36888.5554 310.3424 -61309.3298 -36707.9561 310.8477 -7.5460 26.0850 351201.7495 -3.7830 -3.4853 WRITING COORDINATES TO DCD FILE AT STEP 40765000 WRITING COORDINATES TO RESTART FILE AT STEP 40765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40765000 168.029 154.143 -53.2455 154.143 487.67 68.5653 -53.2455 68.5653 350.021 GPRESSURE: 40765000 159.312 -22.1887 -20.0603 -58.4299 610.203 140.691 -107.992 96.5852 307.673 PRESSAVG: 40765000 -8.81236 64.4503 -19.5806 64.4503 11.2018 7.5147 -19.5806 7.5147 18.9721 GPRESSAVG: 40765000 -8.90003 64.5668 -20.0381 64.0033 10.4521 8.28978 -18.8288 5.84804 18.49 TIMING: 40765000 CPU: 19250, 0.00932287/step Wall: 19250, 0.00932288/step, 23.9158 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40765000 1897.6131 10571.7480 6806.0229 81.3980 -80983.6000 475.7447 0.0000 0.0000 24258.6958 -36892.3775 308.2827 -61151.0733 -36717.9512 309.9488 335.2398 359.0624 350681.9467 7.1205 6.6807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40765000 PRESSURE: 40765500 -178.614 -318.355 -85.413 -318.355 -291.007 0.43236 -85.413 0.43236 -166.832 GPRESSURE: 40765500 -52.6763 -344.668 141.316 -437.035 -303.32 -91.7265 -68.3394 26.9572 -224.449 PRESSAVG: 40765500 17.9645 43.8783 -53.6859 43.8783 -47.3022 43.0255 -53.6859 43.0255 15.8537 GPRESSAVG: 40765500 17.4706 44.2936 -52.3088 42.2161 -45.2328 39.4814 -52.8704 44.641 14.967 TIMING: 40765500 CPU: 19254.7, 0.00929158/step Wall: 19254.7, 0.00929158/step, 23.8342 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40765500 1843.6232 10386.4517 6894.1813 88.2871 -81474.1214 609.2489 0.0000 0.0000 24454.5327 -37197.7965 310.7714 -61652.3292 -37012.6910 310.3018 -212.1511 -193.4815 349898.5020 -4.4947 -4.2651 LDB: ============= START OF LOAD BALANCING ============== 19259 LDB: ============== END OF LOAD BALANCING =============== 19259 LDB: =============== DONE WITH MIGRATION ================ 19259 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19259.4 LDB: Largest compute 1316 load 0.041506 is 12.6% of average load 0.328548 LDB: Average compute 0.011244 is 3.4% of average load 0.328548 LDB: TIME 19259.4 LOAD: AVG 0.328548 MAX 0.352951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19259.4 LOAD: AVG 0.328548 MAX 0.352951 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19259.4 LOAD: AVG 0.328548 MAX 0.346135 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19259.4 LDB: =============== DONE WITH MIGRATION ================ 19259.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40766000 666.999 139.118 317.178 139.118 269.281 201.744 317.178 201.744 348.876 GPRESSURE: 40766000 580.669 147.479 330.007 -193.975 274.757 115.51 247.275 276.856 436.39 PRESSAVG: 40766000 75.0121 38.9851 -32.9544 38.9851 -48.1021 24.5578 -32.9544 24.5578 19.2246 GPRESSAVG: 40766000 75.4508 38.82 -32.8885 39.252 -48.5032 24.7947 -34.6251 24.5504 21.4365 TIMING: 40766000 CPU: 19259.3, 0.00932683/step Wall: 19259.3, 0.00932683/step, 23.9233 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40766000 1868.0595 10486.5942 6869.7355 95.5629 -81799.7049 878.0134 0.0000 0.0000 24247.9556 -37353.7839 308.1462 -61601.7394 -37174.8003 309.2456 428.3850 430.6055 349645.4971 15.3782 16.1281 PRESSURE: 40766500 -245.474 386.504 -49.419 386.504 -196.989 114.748 -49.419 114.748 -186.234 GPRESSURE: 40766500 -283.231 317.111 -167.646 398.696 17.8778 -18.9433 -162.08 13.1661 -276.474 PRESSAVG: 40766500 20.6128 7.44468 2.02572 7.44468 -47.7308 -7.9541 2.02572 -7.9541 -23.1522 GPRESSAVG: 40766500 23.1523 8.70445 3.07206 7.85701 -47.6677 -7.91436 0.400798 -8.05497 -25.0883 TIMING: 40766500 CPU: 19264, 0.00927362/step Wall: 19264, 0.00927362/step, 23.7855 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40766500 1899.7686 10318.1069 6892.6787 77.0204 -81096.2297 421.5716 0.0000 0.0000 24486.2907 -37000.7928 311.1750 -61487.0835 -36819.2666 308.5742 -209.5654 -180.6090 351266.0691 -16.7567 -16.5346 PRESSURE: 40767000 60.5405 162.807 164.343 162.807 235.656 203.953 164.343 203.953 254.288 GPRESSURE: 40767000 140.682 111.725 53.3015 165.315 144.413 144.262 128.345 103.679 340.015 PRESSAVG: 40767000 96.7722 62.3982 20.3185 62.3982 -94.9052 26.5986 20.3185 26.5986 0.203318 GPRESSAVG: 40767000 97.5743 62.7404 20.811 62.4529 -94.0253 26.0405 23.5611 27.1205 0.842674 TIMING: 40767000 CPU: 19268.6, 0.00922833/step Wall: 19268.6, 0.00922833/step, 23.6681 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40767000 1913.2428 10396.3755 6850.5031 83.4742 -81513.5623 739.1386 0.0000 0.0000 24474.4596 -37056.3685 311.0246 -61530.8281 -36874.1038 310.1122 183.4950 208.3700 350977.8446 0.6901 1.4639 LDB: ============= START OF LOAD BALANCING ============== 19273.8 LDB: ============== END OF LOAD BALANCING =============== 19273.8 LDB: =============== DONE WITH MIGRATION ================ 19273.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19274.2 LDB: Largest compute 656 load 0.040074 is 12.2% of average load 0.328812 LDB: Average compute 0.011233 is 3.4% of average load 0.328812 LDB: TIME 19274.2 LOAD: AVG 0.328812 MAX 0.35303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19274.2 LOAD: AVG 0.328812 MAX 0.35303 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19274.2 LOAD: AVG 0.328812 MAX 0.346449 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19274.2 LDB: =============== DONE WITH MIGRATION ================ 19274.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40767500 -504.056 -325.606 -105.216 -325.606 -400.697 146.887 -105.216 146.887 375.985 GPRESSURE: 40767500 -472.802 -402.891 -55.3685 -166.757 -318.731 114.134 51.3367 5.28918 353.718 PRESSAVG: 40767500 18.6622 -16.47 24.7442 -16.47 -56.6387 9.4008 24.7442 9.4008 -7.97486 GPRESSAVG: 40767500 17.4526 -16.9324 24.8963 -16.8995 -59.401 7.5609 22.7638 10.9434 -6.35651 TIMING: 40767500 CPU: 19273.2, 0.00925841/step Wall: 19273.2, 0.00925841/step, 23.744 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40767500 1931.0682 10468.1192 6871.0826 95.8287 -81177.4736 520.3430 0.0000 0.0000 24263.4000 -37027.6319 308.3424 -61291.0319 -36853.0062 310.5524 -176.2559 -145.9381 351503.1669 -15.3171 -16.1016 PRESSURE: 40768000 357.697 -128.176 66.9063 -128.176 -258.622 -503.886 66.9063 -503.886 -94.9298 GPRESSURE: 40768000 385.719 -139.613 63.6919 -162.492 -206.431 -569.644 0.224549 -341.46 -44.9009 PRESSAVG: 40768000 -64.1347 -54.7461 20.2311 -54.7461 -0.0358317 -35.6321 20.2311 -35.6321 26.3037 GPRESSAVG: 40768000 -63.0088 -53.5892 21.822 -53.7162 0.338295 -34.2365 20.1109 -37.2025 24.9282 TIMING: 40768000 CPU: 19277.9, 0.00930527/step Wall: 19277.9, 0.00930527/step, 23.8628 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40768000 1937.6512 10412.5811 6851.1586 95.2858 -81568.9365 719.0787 0.0000 0.0000 24496.2129 -37056.9681 311.3011 -61553.1811 -36874.2733 309.8777 1.3816 44.7958 351199.3344 -12.6223 -12.5808 PRESSURE: 40768500 -102.922 66.2342 203.02 66.2342 382.74 192.785 203.02 192.785 99.9399 GPRESSURE: 40768500 -105.301 128.476 215.101 205.655 357.172 154.924 127.132 192.91 228.405 PRESSAVG: 40768500 -27.1964 -39.7738 25.2049 -39.7738 -59.0185 -6.5142 25.2049 -6.5142 -14.3238 GPRESSAVG: 40768500 -27.6929 -39.3661 23.7209 -39.5563 -59.7013 -5.98702 23.1754 -7.17865 -13.8715 TIMING: 40768500 CPU: 19282.5, 0.00921728/step Wall: 19282.5, 0.00921728/step, 23.6359 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40768500 1905.6020 10356.9787 6790.7415 98.7589 -81272.4596 574.3159 0.0000 0.0000 24459.9866 -37086.0758 310.8407 -61546.0625 -36902.7280 310.2779 126.5861 160.0919 351399.1440 -33.5129 -33.7552 LDB: ============= START OF LOAD BALANCING ============== 19288.6 LDB: ============== END OF LOAD BALANCING =============== 19288.6 LDB: =============== DONE WITH MIGRATION ================ 19288.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19289 LDB: Largest compute 732 load 0.042367 is 12.9% of average load 0.328620 LDB: Average compute 0.011230 is 3.4% of average load 0.328620 LDB: TIME 19289 LOAD: AVG 0.32862 MAX 0.358877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19289 LOAD: AVG 0.32862 MAX 0.358877 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19289 LOAD: AVG 0.32862 MAX 0.346047 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19289 LDB: =============== DONE WITH MIGRATION ================ 19289 Info: useSync: 1 useProxySync: 0 PRESSURE: 40769000 -160.647 -99.8919 -128.512 -99.8919 238.181 -103.556 -128.512 -103.556 76.9134 GPRESSURE: 40769000 -117.391 21.575 -9.20564 -142.144 228.722 -133.171 -260.308 -59.4755 178.992 PRESSAVG: 40769000 47.9422 -28.49 -17.6255 -28.49 -9.58955 -1.04473 -17.6255 -1.04473 10.6487 GPRESSAVG: 40769000 46.9287 -27.3426 -15.4144 -29.47 -10.7216 -1.75866 -19.4577 3.33708 11.3835 TIMING: 40769000 CPU: 19287.1, 0.00926827/step Wall: 19287.1, 0.00926827/step, 23.7654 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40769000 1964.8152 10419.8549 6836.8316 91.2727 -81362.0032 740.1439 0.0000 0.0000 24325.5430 -36983.5419 309.1322 -61309.0849 -36819.5074 310.4881 51.4824 96.7744 350800.9184 16.3338 15.8636 PRESSURE: 40769500 -88.5891 117.242 18.8991 117.242 -472.237 73.9581 18.8991 73.9581 -364.929 GPRESSURE: 40769500 -157.474 164.887 84.9459 142.389 -327.337 24.0758 157.764 -81.2396 -386.551 PRESSAVG: 40769500 -0.31324 -39.1479 25.0183 -39.1479 -4.94247 -16.0561 25.0183 -16.0561 25.3735 GPRESSAVG: 40769500 0.131704 -39.8669 24.7101 -39.8267 -4.6788 -15.8687 26.1164 -16.672 26.7923 TIMING: 40769500 CPU: 19291.7, 0.00922548/step Wall: 19291.7, 0.00922548/step, 23.6544 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40769500 1860.4392 10429.9936 6846.3329 86.5851 -81182.6447 428.7848 0.0000 0.0000 24307.3283 -37223.1808 308.9007 -61530.5091 -37051.4258 309.9546 -308.5851 -290.4541 351219.6199 6.7059 7.4151 WRITING COORDINATES TO DCD FILE AT STEP 40770000 WRITING COORDINATES TO RESTART FILE AT STEP 40770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40770000 230.109 -109.245 115.878 -109.245 86.6823 29.8581 115.878 29.8581 39.5016 GPRESSURE: 40770000 160.781 -95.0685 73.4918 93.4858 352.607 -66.6332 89.462 134.195 -43.9373 PRESSAVG: 40770000 15.1192 -42.3164 38.0324 -42.3164 -20.6671 -17.521 38.0324 -17.521 -5.94632 GPRESSAVG: 40770000 15.0313 -42.246 38.7826 -40.4518 -22.0286 -18.683 35.2011 -14.953 -5.219 TIMING: 40770000 CPU: 19296.4, 0.00931558/step Wall: 19296.4, 0.00931558/step, 23.8841 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40770000 1912.8517 10399.9181 6826.5842 86.4694 -81653.3262 840.2028 0.0000 0.0000 24333.8845 -37253.4155 309.2382 -61587.3000 -37078.1300 309.3261 118.7644 156.4835 350781.5802 -3.8314 -4.0721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40770000 PRESSURE: 40770500 -117.716 9.79882 -238.543 9.79882 -592.199 35.6001 -238.543 35.6001 -163.084 GPRESSURE: 40770500 -50.217 -120.488 -242.871 147.408 -543.613 67.6158 -110.689 -47.9605 -239.575 PRESSAVG: 40770500 -19.9243 -33.3219 17.6693 -33.3219 51.5219 -52.7741 17.6693 -52.7741 41.9271 GPRESSAVG: 40770500 -20.2021 -32.1896 17.0031 -32.7497 51.5005 -51.1694 16.7274 -54.5442 40.6756 TIMING: 40770500 CPU: 19301, 0.00924235/step Wall: 19301, 0.00924235/step, 23.6951 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40770500 1918.5374 10463.0477 6828.4552 94.3081 -81284.6067 563.9208 0.0000 0.0000 24509.8811 -36906.4564 311.4748 -61416.3375 -36723.9504 310.0003 -290.9998 -277.8015 351026.5842 24.5083 23.9913 LDB: ============= START OF LOAD BALANCING ============== 19303.5 LDB: ============== END OF LOAD BALANCING =============== 19303.5 LDB: =============== DONE WITH MIGRATION ================ 19303.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19303.8 LDB: Largest compute 1184 load 0.042156 is 12.9% of average load 0.328061 LDB: Average compute 0.011202 is 3.4% of average load 0.328061 LDB: TIME 19303.8 LOAD: AVG 0.328061 MAX 0.353066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19303.8 LOAD: AVG 0.328061 MAX 0.353066 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19303.8 LOAD: AVG 0.328061 MAX 0.345783 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19303.9 LDB: =============== DONE WITH MIGRATION ================ 19303.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40771000 -164.28 303.956 -21.7337 303.956 -415.836 88.3371 -21.7337 88.3371 483.153 GPRESSURE: 40771000 -72.2546 194.854 -45.3248 108.272 -455.093 136.925 258.148 -23.0823 498.464 PRESSAVG: 40771000 26.9119 -33.3541 -12.7392 -33.3541 -13.758 16.8091 -12.7392 16.8091 -16.2918 GPRESSAVG: 40771000 26.2556 -32.9061 -11.8333 -32.6847 -15.7186 15.9308 -12.8835 16.877 -14.0708 TIMING: 40771000 CPU: 19305.6, 0.00925603/step Wall: 19305.6, 0.00925603/step, 23.7289 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40771000 1904.0370 10395.9052 6850.6519 85.2885 -81463.5022 636.3052 0.0000 0.0000 24480.0176 -37111.2969 311.0952 -61591.3144 -36934.9308 310.3858 -32.3212 -9.6277 351812.0875 -1.0460 -1.1779 PRESSURE: 40771500 -6.88684 85.5033 -351.476 85.5033 -77.8772 -306.215 -351.476 -306.215 687.776 GPRESSURE: 40771500 111.333 64.3753 -373.387 89.8682 -59.0167 -264.931 -314.057 -410.758 568.216 PRESSAVG: 40771500 -32.0934 -8.13336 -28.7394 -8.13336 27.2422 46.7807 -28.7394 46.7807 31.8409 GPRESSAVG: 40771500 -32.3758 -9.14316 -30.5677 -7.99909 28.6239 46.0184 -27.0074 47.3491 32.2367 TIMING: 40771500 CPU: 19310.3, 0.00926846/step Wall: 19310.3, 0.00926846/step, 23.7594 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40771500 1864.7599 10441.2329 6880.0273 89.2323 -81336.6354 559.7743 0.0000 0.0000 24182.3778 -37319.2308 307.3128 -61501.6085 -37151.2063 309.9413 201.0041 206.8441 351031.7540 8.9966 9.4949 PRESSURE: 40772000 -203.805 90.5354 -47.3085 90.5354 -490.102 148.697 -47.3085 148.697 147.392 GPRESSURE: 40772000 -47.5659 141.836 149.507 -64.6144 -370.522 170.93 -110.92 121.56 -26.2066 PRESSAVG: 40772000 -12.4841 -37.6979 12.983 -37.6979 16.3933 5.7886 12.983 5.7886 4.72579 GPRESSAVG: 40772000 -14.302 -38.1912 12.7407 -37.2734 15.9162 7.59464 10.8317 4.00885 4.01941 TIMING: 40772000 CPU: 19314.9, 0.00933408/step Wall: 19314.9, 0.00933409/step, 23.9264 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40772000 1977.1400 10348.3022 6875.7961 96.0590 -81733.3456 817.1858 0.0000 0.0000 24457.7402 -37161.1222 310.8121 -61618.8624 -36986.3527 309.7928 -182.1714 -148.0981 350659.6247 2.8783 1.8779 LDB: ============= START OF LOAD BALANCING ============== 19318.3 LDB: ============== END OF LOAD BALANCING =============== 19318.3 LDB: =============== DONE WITH MIGRATION ================ 19318.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19318.7 LDB: Largest compute 3310 load 0.042151 is 12.8% of average load 0.329745 LDB: Average compute 0.011210 is 3.4% of average load 0.329745 LDB: TIME 19318.7 LOAD: AVG 0.329745 MAX 0.350573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19318.7 LOAD: AVG 0.329745 MAX 0.350573 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19318.7 LOAD: AVG 0.329745 MAX 0.347039 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19318.7 LDB: =============== DONE WITH MIGRATION ================ 19318.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40772500 -122.857 -26.9264 -78.715 -26.9264 42.0951 135.819 -78.715 135.819 -322.477 GPRESSURE: 40772500 -138.103 85.7957 -62.8244 -99.0552 6.25627 118.8 170.865 174.324 -179.828 PRESSAVG: 40772500 14.3476 -41.547 -3.79538 -41.547 -73.4466 11.2554 -3.79538 11.2554 -5.54936 GPRESSAVG: 40772500 14.793 -40.1713 -3.15557 -45.028 -75.7795 13.0317 -5.34616 11.6166 -7.02189 TIMING: 40772500 CPU: 19319.6, 0.00937307/step Wall: 19319.6, 0.00937307/step, 24.025 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40772500 1926.6551 10375.1663 6926.0440 89.5234 -81399.0135 594.8430 0.0000 0.0000 24430.8823 -37055.8993 310.4708 -61486.7816 -36872.5297 309.3866 -134.4129 -103.8918 350123.2425 -21.5495 -22.6695 PRESSURE: 40773000 217.384 -298.32 237.998 -298.32 161.423 -311.467 237.998 -311.467 -95.3489 GPRESSURE: 40773000 179.593 -63.3891 56.3198 -167.28 251.028 -199.821 250.198 -326.581 -2.59592 PRESSAVG: 40773000 42.8477 -37.865 6.0148 -37.865 17.8015 53.5193 6.0148 53.5193 -33.6885 GPRESSAVG: 40773000 41.4293 -38.282 4.66132 -34.6668 17.6896 52.0472 7.60454 51.2795 -31.81 TIMING: 40773000 CPU: 19324.3, 0.00929458/step Wall: 19324.3, 0.00929458/step, 23.8225 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40773000 1894.2045 10377.3081 6864.3173 87.4683 -81611.3524 657.9825 0.0000 0.0000 24382.4839 -37347.5878 309.8558 -61730.0717 -37163.3230 310.0260 94.4861 142.6751 348657.2518 8.9869 9.1030 PRESSURE: 40773500 -312.808 336.507 -41.4351 336.507 378.921 -123.466 -41.4351 -123.466 -157.13 GPRESSURE: 40773500 -358.869 242.039 -125.385 314.206 340.492 -131.353 77.8618 -125.488 -70.7552 PRESSAVG: 40773500 -26.9192 11.522 -47.3452 11.522 4.93897 -1.14624 -47.3452 -1.14624 2.15878 GPRESSAVG: 40773500 -28.2552 11.2093 -45.4937 12.2796 4.56753 -2.52864 -48.3345 -0.323783 1.61616 TIMING: 40773500 CPU: 19328.9, 0.00930649/step Wall: 19328.9, 0.00930649/step, 23.8518 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40773500 1974.9622 10578.0472 6890.9070 94.4360 -81593.0104 757.7723 0.0000 0.0000 24479.0109 -36817.8748 311.0825 -61296.8856 -36631.5175 309.7528 -30.3387 -29.7108 350322.3613 -6.6071 -7.3572 LDB: ============= START OF LOAD BALANCING ============== 19333.2 LDB: ============== END OF LOAD BALANCING =============== 19333.2 LDB: =============== DONE WITH MIGRATION ================ 19333.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19333.6 LDB: Largest compute 3084 load 0.043513 is 13.2% of average load 0.328451 LDB: Average compute 0.011230 is 3.4% of average load 0.328451 LDB: TIME 19333.6 LOAD: AVG 0.328451 MAX 0.361553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19333.6 LOAD: AVG 0.328451 MAX 0.361553 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19333.6 LOAD: AVG 0.328451 MAX 0.346315 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19333.6 LDB: =============== DONE WITH MIGRATION ================ 19333.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40774000 28.1374 -60.5337 -109.323 -60.5337 10.922 74.8598 -109.323 74.8598 451.198 GPRESSURE: 40774000 13.5188 -75.4431 35.7899 64.5839 148.549 -20.7457 -125.852 281.001 423.498 PRESSAVG: 40774000 -9.36114 0.615282 24.4205 0.615282 78.4495 -23.4681 24.4205 -23.4681 23.2113 GPRESSAVG: 40774000 -8.70582 -0.0684456 21.8451 -0.336676 78.5272 -23.2509 24.245 -23.6649 25.4835 TIMING: 40774000 CPU: 19333.6, 0.00930615/step Wall: 19333.6, 0.00930615/step, 23.8496 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40774000 1878.2013 10533.2889 6889.5431 94.6126 -81590.4376 685.6954 0.0000 0.0000 24376.9844 -37132.1119 309.7859 -61509.0963 -36958.3151 311.0938 163.4192 195.1886 349859.7735 30.7666 31.7683 PRESSURE: 40774500 819.159 -238.034 23.8303 -238.034 -342.178 80.1121 23.8303 80.1121 -252.865 GPRESSURE: 40774500 689.6 -401.176 -44.3448 -251.72 -290.804 -85.308 101.124 123.521 -174.608 PRESSAVG: 40774500 -52.7432 -19.4109 -11.6217 -19.4109 41.4395 -26.7107 -11.6217 -26.7107 -12.648 GPRESSAVG: 40774500 -52.7498 -19.1791 -13.1065 -20.2552 39.535 -28.3778 -13.0051 -26.4704 -12.6436 TIMING: 40774500 CPU: 19338.2, 0.00931113/step Wall: 19338.2, 0.00931113/step, 23.8611 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40774500 1897.7042 10522.9393 6861.4209 93.0027 -81546.9322 708.7454 0.0000 0.0000 24393.5463 -37069.5735 309.9964 -61463.1198 -36892.2243 309.6198 74.7054 74.7292 350596.7884 -7.9839 -8.6195 WRITING COORDINATES TO DCD FILE AT STEP 40775000 WRITING COORDINATES TO RESTART FILE AT STEP 40775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40775000 -172.499 374.356 -138.221 374.356 138.219 380.353 -138.221 380.353 135.018 GPRESSURE: 40775000 -26.2646 282.559 -231.043 146.099 114.382 171.956 -92.2104 327.201 16.03 PRESSAVG: 40775000 -22.0364 -14.9695 20.2709 -14.9695 28.0167 -7.79351 20.2709 -7.79351 -29.8837 GPRESSAVG: 40775000 -23.7253 -14.0386 18.8442 -16.3171 28.821 -8.26366 20.6939 -9.25101 -29.7746 TIMING: 40775000 CPU: 19342.9, 0.00928074/step Wall: 19342.9, 0.00928074/step, 23.7819 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40775000 2009.4664 10405.6705 6825.4664 84.9432 -81355.4029 806.2405 0.0000 0.0000 24530.9459 -36692.6699 311.7425 -61223.6158 -36509.3956 311.2369 33.5792 34.7159 351743.5078 -7.9678 -8.2263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40775000 LDB: ============= START OF LOAD BALANCING ============== 19348.1 LDB: ============== END OF LOAD BALANCING =============== 19348.1 LDB: =============== DONE WITH MIGRATION ================ 19348.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19348.5 LDB: Largest compute 1184 load 0.042251 is 12.9% of average load 0.328466 LDB: Average compute 0.011184 is 3.4% of average load 0.328466 LDB: TIME 19348.5 LOAD: AVG 0.328466 MAX 0.355924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19348.5 LOAD: AVG 0.328466 MAX 0.355924 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19348.5 LOAD: AVG 0.328466 MAX 0.344766 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19348.5 LDB: =============== DONE WITH MIGRATION ================ 19348.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40775500 -234.771 -139.689 -481.816 -139.689 -478.894 310.422 -481.816 310.422 -507.218 GPRESSURE: 40775500 -124.621 -263.603 -340.965 -87.0433 -535.492 373.166 -409.039 364.323 -564.49 PRESSAVG: 40775500 8.05796 -33.9183 -19.3075 -33.9183 55.5471 66.7494 -19.3075 66.7494 35.7859 GPRESSAVG: 40775500 8.91254 -33.9253 -18.7896 -36.2207 56.6727 65.0583 -21.7073 67.2454 37.2509 TIMING: 40775500 CPU: 19347.5, 0.0093522/step Wall: 19347.5, 0.00935219/step, 23.9637 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40775500 1957.7930 10505.7264 6834.8821 86.7776 -81057.4864 423.7255 0.0000 0.0000 24424.1582 -36824.4236 310.3854 -61248.5817 -36641.4121 312.3027 -406.9608 -408.2010 352396.3775 33.1303 34.2787 PRESSURE: 40776000 -495.361 -380.813 177.882 -380.813 -9.03253 148.814 177.882 148.814 138.756 GPRESSURE: 40776000 -399.495 -211.796 180.023 -251.173 88.1565 86.5933 375.13 317.863 80.307 PRESSAVG: 40776000 12.4783 -19.5134 5.55128 -19.5134 -30.0501 71.3132 5.55128 71.3132 -21.5464 GPRESSAVG: 40776000 13.467 -17.22 4.30902 -19.8211 -31.1276 72.1909 6.0003 69.2902 -20.8157 TIMING: 40776000 CPU: 19352.2, 0.00923373/step Wall: 19352.2, 0.00923374/step, 23.6589 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40776000 1932.8938 10493.0168 6815.0377 87.4819 -81067.7790 463.7632 0.0000 0.0000 24552.6366 -36722.9490 312.0181 -61275.5855 -36542.1959 311.5861 -121.8792 -77.0106 352210.1264 -13.0394 -12.8254 PRESSURE: 40776500 263.744 111.059 36.4319 111.059 -117.259 -226.404 36.4319 -226.404 -196.283 GPRESSURE: 40776500 185.789 185.202 43.6998 35.8532 -142.668 -221.579 90.5568 -35.7786 -154.916 PRESSAVG: 40776500 -22.4449 -17.1594 -67.5912 -17.1594 76.6925 83.4396 -67.5912 83.4396 -2.5108 GPRESSAVG: 40776500 -22.4836 -18.0073 -67.504 -18.0442 77.9579 84.5159 -66.9527 86.2431 -2.55249 TIMING: 40776500 CPU: 19356.8, 0.00934109/step Wall: 19356.8, 0.00934109/step, 23.9326 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40776500 1872.8900 10453.0192 6891.4736 85.7407 -81331.8169 608.5313 0.0000 0.0000 24418.7286 -37001.4335 310.3164 -61420.1621 -36817.9184 310.4043 -16.5995 -37.2650 350557.9178 17.2456 17.6406 LDB: ============= START OF LOAD BALANCING ============== 19363 LDB: ============== END OF LOAD BALANCING =============== 19363 LDB: =============== DONE WITH MIGRATION ================ 19363 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19363.4 LDB: Largest compute 1030 load 0.041645 is 12.7% of average load 0.328776 LDB: Average compute 0.011186 is 3.4% of average load 0.328776 LDB: TIME 19363.4 LOAD: AVG 0.328776 MAX 0.366066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19363.4 LOAD: AVG 0.328776 MAX 0.366066 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19363.4 LOAD: AVG 0.328776 MAX 0.346436 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19363.4 LDB: =============== DONE WITH MIGRATION ================ 19363.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40777000 136.122 -66.4684 -228.366 -66.4684 -669.895 43.8149 -228.366 43.8149 107.92 GPRESSURE: 40777000 -28.1992 -61.8577 12.0595 -5.16014 -532.906 105.443 -268.01 155.763 170.365 PRESSAVG: 40777000 38.0259 49.5106 -26.8521 49.5106 -53.6464 15.814 -26.8521 15.814 22.6431 GPRESSAVG: 40777000 36.2702 46.2057 -25.1554 49.5029 -50.9561 16.259 -24.9515 14.4575 21.8879 TIMING: 40777000 CPU: 19361.5, 0.00939835/step Wall: 19361.5, 0.00939835/step, 24.0781 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40777000 1936.3734 10498.4288 6826.3478 95.0056 -81194.3234 689.8993 0.0000 0.0000 24209.6564 -36938.6122 307.6595 -61148.2686 -36766.4062 310.4781 -141.9509 -130.2466 351860.6561 2.3409 2.4007 PRESSURE: 40777500 -90.9233 -113.379 267.91 -113.379 561.346 508.689 267.91 508.689 178.98 GPRESSURE: 40777500 -67.0887 -65.1511 253.328 -111.239 414.782 477.873 278.854 525.26 387.595 PRESSAVG: 40777500 2.51416 -58.1479 -18.3902 -58.1479 -23.5533 -2.81989 -18.3902 -2.81989 14.1889 GPRESSAVG: 40777500 0.97695 -57.3364 -18.5028 -60.2957 -21.8171 -1.5613 -19.5682 -3.23108 15.2285 TIMING: 40777500 CPU: 19366.2, 0.00928205/step Wall: 19366.2, 0.00928205/step, 23.7788 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40777500 1943.0795 10386.9641 6853.1229 93.2393 -81217.4385 589.5536 0.0000 0.0000 24512.9007 -36838.5783 311.5131 -61351.4790 -36663.5608 310.8378 216.4674 245.0962 351911.1455 -2.2834 -1.8706 PRESSURE: 40778000 -203.723 -509.517 -224.859 -509.517 -436.001 302.371 -224.859 302.371 -487.53 GPRESSURE: 40778000 -165.662 -400.621 -230.994 -334.061 -474.402 132.903 -273.713 124.295 -443.611 PRESSAVG: 40778000 53.7161 -4.73446 -28.6835 -4.73446 -75.8112 21.4189 -28.6835 21.4189 -3.38537 GPRESSAVG: 40778000 51.1114 -4.14655 -27.5086 -3.62743 -75.2304 21.1757 -28.3271 20.9329 -1.6562 TIMING: 40778000 CPU: 19370.8, 0.00925003/step Wall: 19370.8, 0.00925003/step, 23.6955 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40778000 1890.9646 10348.4443 6869.3597 84.4921 -81577.0923 843.6011 0.0000 0.0000 24550.0969 -36990.1337 311.9858 -61540.2306 -36801.2464 311.6962 -375.7514 -361.2251 351513.2424 -8.4935 -8.5917 PRESSURE: 40778500 119.703 -106.676 -188.029 -106.676 -35.8041 -98.2315 -188.029 -98.2315 584.634 GPRESSURE: 40778500 179.753 -258.88 -66.8905 -140.791 -81.9223 -106.124 -263.049 -187.738 647.248 PRESSAVG: 40778500 25.7837 -14.8453 20.8486 -14.8453 -41.0905 56.8586 20.8486 56.8586 -3.41231 GPRESSAVG: 40778500 27.5211 -16.3846 21.0498 -16.457 -39.4171 57.4787 20.6211 55.009 -4.35568 TIMING: 40778500 CPU: 19375.4, 0.00925306/step Wall: 19375.4, 0.00925306/step, 23.702 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40778500 1917.6658 10407.1812 6896.0007 102.6713 -81324.9510 710.6643 0.0000 0.0000 24397.6935 -36893.0742 310.0491 -61290.7677 -36715.8656 310.3466 222.8444 248.3596 352647.7729 -6.2397 -5.4172 LDB: ============= START OF LOAD BALANCING ============== 19377.9 LDB: ============== END OF LOAD BALANCING =============== 19377.9 LDB: =============== DONE WITH MIGRATION ================ 19377.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19378.3 LDB: Largest compute 1184 load 0.040418 is 12.3% of average load 0.329026 LDB: Average compute 0.011192 is 3.4% of average load 0.329026 LDB: TIME 19378.3 LOAD: AVG 0.329026 MAX 0.358907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19378.3 LOAD: AVG 0.329026 MAX 0.358907 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19378.3 LOAD: AVG 0.329026 MAX 0.346329 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19378.3 LDB: =============== DONE WITH MIGRATION ================ 19378.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40779000 -129.316 299.46 293.916 299.46 -352.278 -231.188 293.916 -231.188 136.326 GPRESSURE: 40779000 -79.3522 193.927 159.756 138.755 -296.349 -345.993 235.656 -166.607 60.0089 PRESSAVG: 40779000 -15.2635 6.4822 -6.72398 6.4822 -4.46537 83.9524 -6.72398 83.9524 43.7878 GPRESSAVG: 40779000 -16.4972 5.6986 -7.15274 5.97679 -3.38531 84.7194 -8.45798 82.9632 45.1802 TIMING: 40779000 CPU: 19380.1, 0.00927271/step Wall: 19380.1, 0.00927271/step, 23.751 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40779000 1946.1201 10436.5365 6874.0729 95.6183 -81095.3483 623.2610 0.0000 0.0000 24549.4529 -36570.2867 311.9776 -61119.7396 -36388.0022 310.8875 -115.0893 -105.2307 353125.8146 8.0197 8.4326 PRESSURE: 40779500 422.513 213.925 181.534 213.925 186.317 72.8547 181.534 72.8547 351.213 GPRESSURE: 40779500 549.003 75.7132 174.432 -32.8199 225.668 354.644 84.747 231.862 244.406 PRESSAVG: 40779500 -58.1798 23.56 -28.6881 23.56 -14.671 70.1496 -28.6881 70.1496 -10.2019 GPRESSAVG: 40779500 -57.3895 25.7812 -29.9257 21.6753 -15.572 69.0675 -27.3622 69.7826 -10.0477 TIMING: 40779500 CPU: 19384.7, 0.0092629/step Wall: 19384.7, 0.0092629/step, 23.7246 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40779500 1922.0814 10443.4586 6864.4245 81.5854 -81390.2337 721.4363 0.0000 0.0000 24434.2164 -36923.0311 310.5132 -61357.2476 -36746.9276 311.1687 320.0143 339.6927 350367.5316 -27.6842 -27.6697 WRITING COORDINATES TO DCD FILE AT STEP 40780000 WRITING COORDINATES TO RESTART FILE AT STEP 40780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40780000 -347.639 73.6812 -85.2831 73.6812 -16.8397 165.164 -85.2831 165.164 113.98 GPRESSURE: 40780000 -291.419 91.4901 -109.408 -22.5342 86.0837 54.6037 -129.684 253.17 -1.83269 PRESSAVG: 40780000 -11.5723 70.4395 -0.546627 70.4395 25.2671 21.2674 -0.546627 21.2674 4.45358 GPRESSAVG: 40780000 -12.0054 68.1775 1.939 71.2437 26.0574 21.7323 -0.252943 21.592 5.21523 TIMING: 40780000 CPU: 19389.4, 0.00932981/step Wall: 19389.4, 0.00932981/step, 23.8947 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40780000 1870.2076 10535.6610 6855.7292 90.9021 -81065.4169 496.9735 0.0000 0.0000 24594.7021 -36621.2415 312.5527 -61215.9436 -36443.8617 312.8295 -83.4995 -69.0559 350874.3963 6.0494 6.4224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40780000 LDB: ============= START OF LOAD BALANCING ============== 19392.8 LDB: ============== END OF LOAD BALANCING =============== 19392.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19392.8 LDB: ============= START OF LOAD BALANCING ============== 19393.1 LDB: Largest compute 1184 load 0.040991 is 12.5% of average load 0.328810 LDB: Average compute 0.011218 is 3.4% of average load 0.328810 LDB: TIME 19393.1 LOAD: AVG 0.32881 MAX 0.354518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19393.1 LOAD: AVG 0.32881 MAX 0.354518 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19393.1 LOAD: AVG 0.32881 MAX 0.346124 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19393.1 LDB: =============== DONE WITH MIGRATION ================ 19393.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40780500 394.643 250.896 181.128 250.896 587.181 -46.5118 181.128 -46.5118 -147.491 GPRESSURE: 40780500 526.023 174.627 94.1985 370.014 562.981 -3.28414 51.4367 -129.444 -128.744 PRESSAVG: 40780500 2.03066 50.4992 -40.8143 50.4992 0.391718 34.8562 -40.8143 34.8562 -15.7252 GPRESSAVG: 40780500 3.17749 49.5325 -41.4294 50.6999 -0.136238 35.2562 -41.1955 35.4653 -15.9269 TIMING: 40780500 CPU: 19394, 0.00933795/step Wall: 19394, 0.00933794/step, 23.9142 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40780500 1930.4418 10496.7286 6892.4973 86.4564 -81501.0397 758.4123 0.0000 0.0000 24368.1551 -36968.3482 309.6737 -61336.5033 -36793.7901 311.4865 278.1109 320.0864 349580.8647 -4.4343 -4.2952 PRESSURE: 40781000 -595.352 15.4177 -27.9455 15.4177 -1107.26 226.282 -27.9455 226.282 -46.2117 GPRESSURE: 40781000 -629.275 233.26 -221.961 101.341 -906.982 119.962 38.4939 163.905 -193.702 PRESSAVG: 40781000 -44.0936 6.45339 -31.4848 6.45339 14.4861 35.7736 -31.4848 35.7736 17.3784 GPRESSAVG: 40781000 -43.8648 7.18395 -31.6317 6.88828 13.3077 36.4879 -33.6467 36.7829 17.2866 TIMING: 40781000 CPU: 19398.7, 0.00924545/step Wall: 19398.7, 0.00924545/step, 23.6761 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40781000 1979.3087 10311.0817 6845.6995 83.1719 -81229.0508 519.7705 0.0000 0.0000 24353.1216 -37136.8969 309.4826 -61490.0186 -36952.8857 310.0780 -582.9407 -576.6533 351965.1431 -4.0764 -4.4235 PRESSURE: 40781500 339.889 -173.396 -350.843 -173.396 268.922 57.4877 -350.843 57.4877 268.731 GPRESSURE: 40781500 352.039 -129.151 -186.39 -97.0075 251.717 124.314 -387.969 -128.281 287.471 PRESSAVG: 40781500 3.24972 20.1464 1.60444 20.1464 -1.02363 -7.93927 1.60444 -7.93927 6.99886 GPRESSAVG: 40781500 3.08953 19.838 1.82432 19.5373 -1.4633 -8.96859 1.82845 -8.14633 7.1714 TIMING: 40781500 CPU: 19403.3, 0.00922276/step Wall: 19403.3, 0.00922276/step, 23.6167 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40781500 1923.9240 10381.4525 6921.7255 96.0531 -81463.5520 749.4301 0.0000 0.0000 24506.6073 -36884.3595 311.4332 -61390.9668 -36711.1582 310.1006 292.5143 297.0758 350620.7312 3.0750 2.9325 LDB: ============= START OF LOAD BALANCING ============== 19407.6 LDB: ============== END OF LOAD BALANCING =============== 19407.6 LDB: =============== DONE WITH MIGRATION ================ 19407.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19407.9 LDB: Largest compute 1184 load 0.041587 is 12.6% of average load 0.329341 LDB: Average compute 0.011208 is 3.4% of average load 0.329341 LDB: TIME 19407.9 LOAD: AVG 0.329341 MAX 0.353435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19407.9 LOAD: AVG 0.329341 MAX 0.353435 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19407.9 LOAD: AVG 0.329341 MAX 0.346454 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19407.9 LDB: =============== DONE WITH MIGRATION ================ 19407.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40782000 352.019 -164.168 221.067 -164.168 164.74 122.434 221.067 122.434 301.762 GPRESSURE: 40782000 315.004 -92.9038 282.958 -259.404 153.625 165.847 165.554 19.962 387.081 PRESSAVG: 40782000 49.9515 18.3171 -32.5628 18.3171 -6.46934 85.328 -32.5628 85.328 7.10508 GPRESSAVG: 40782000 49.5439 17.9503 -33.0633 17.9523 -6.33618 85.5629 -31.2524 84.0405 7.49341 TIMING: 40782000 CPU: 19407.9, 0.00924832/step Wall: 19407.9, 0.00924832/step, 23.6808 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40782000 1917.7841 10463.3976 6924.5320 100.8258 -81119.3636 637.1847 0.0000 0.0000 24410.4343 -36665.2052 310.2110 -61075.6395 -36490.6383 311.6288 272.8403 285.2370 352495.1743 16.8624 16.9004 PRESSURE: 40782500 202.116 -237.465 -50.7839 -237.465 622.866 -6.93711 -50.7839 -6.93711 -177.701 GPRESSURE: 40782500 123.93 -196.695 -21.7655 -377.897 618.44 -62.8039 -71.7685 20.7651 -86.2659 PRESSAVG: 40782500 -42.1109 -20.9017 -30.7529 -20.9017 10.904 29.7671 -30.7529 29.7671 -4.24606 GPRESSAVG: 40782500 -42.1059 -20.3931 -32.5329 -20.8528 10.9037 30.1135 -32.7513 29.4887 -3.12985 TIMING: 40782500 CPU: 19412.5, 0.00919265/step Wall: 19412.5, 0.00919265/step, 23.537 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40782500 1902.1745 10571.8769 6879.2478 81.5390 -81214.7080 687.1395 0.0000 0.0000 24336.6740 -36756.0564 309.2736 -61092.7303 -36580.7945 311.0720 215.7601 218.7012 353663.0481 -11.8177 -11.4440 PRESSURE: 40783000 -438.752 -223.914 -376.314 -223.914 135.749 -143.629 -376.314 -143.629 247.402 GPRESSURE: 40783000 -243.126 -20.2165 -385.158 -156.002 -37.9029 -216.333 -347.917 42.2319 226.725 PRESSAVG: 40783000 -52.2504 -25.8124 -26.4081 -25.8124 37.0028 -31.1739 -26.4081 -31.1739 4.96563 GPRESSAVG: 40783000 -52.2466 -26.4805 -25.9296 -26.8705 36.203 -31.6202 -24.1373 -30.607 4.76591 TIMING: 40783000 CPU: 19417.1, 0.00925999/step Wall: 19417.1, 0.00925999/step, 23.7081 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40783000 1896.7696 10400.2200 6847.7770 92.7882 -81560.1528 780.0670 0.0000 0.0000 24688.9823 -36853.5487 313.7508 -61542.5310 -36672.6869 311.8702 -18.5338 -18.1011 351025.4600 -3.4274 -3.7592 LDB: ============= START OF LOAD BALANCING ============== 19422.3 LDB: ============== END OF LOAD BALANCING =============== 19422.3 LDB: =============== DONE WITH MIGRATION ================ 19422.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19422.7 LDB: Largest compute 1184 load 0.042014 is 12.7% of average load 0.329800 LDB: Average compute 0.011213 is 3.4% of average load 0.329800 LDB: TIME 19422.7 LOAD: AVG 0.3298 MAX 0.36743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19422.7 LOAD: AVG 0.3298 MAX 0.36743 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19422.7 LOAD: AVG 0.3298 MAX 0.347084 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19422.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19422.7 PRESSURE: 40783500 -197.531 92.9751 -8.65159 92.9751 -242.83 -88.4975 -8.65159 -88.4975 -421.193 GPRESSURE: 40783500 -159.53 -1.94953 123.424 168.322 -168.19 -68.7793 -22.0559 -90.1866 -447.475 PRESSAVG: 40783500 -25.7681 16.4913 -24.6828 16.4913 67.7017 7.33942 -24.6828 7.33942 20.2837 GPRESSAVG: 40783500 -24.5963 14.9419 -23.7042 19.8746 67.6246 7.14641 -24.3974 5.64743 19.6038 TIMING: 40783500 CPU: 19421.8, 0.00930148/step Wall: 19421.8, 0.00930148/step, 23.8131 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40783500 1959.4959 10533.6074 6860.9502 94.3999 -81526.9353 605.2810 0.0000 0.0000 24311.8570 -37161.3440 308.9582 -61473.2010 -36992.1186 310.3910 -287.1846 -258.3981 350638.6799 20.7391 20.8774 PRESSURE: 40784000 -113.18 67.4112 -6.81481 67.4112 -101.795 35.1183 -6.81481 35.1183 99.529 GPRESSURE: 40784000 -88.3511 156.416 25.07 232.439 -102.81 56.496 25.1411 -25.5835 57.6116 PRESSAVG: 40784000 0.759997 1.45822 -62.8455 1.45822 3.71707 -7.72933 -62.8455 -7.72933 -8.29251 GPRESSAVG: 40784000 1.45707 0.312325 -63.7273 2.73513 4.23641 -5.28832 -63.5629 -7.81535 -8.23465 TIMING: 40784000 CPU: 19426.4, 0.00929482/step Wall: 19426.4, 0.00929482/step, 23.7947 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40784000 1949.5766 10446.2991 6872.1507 93.3333 -81443.4373 631.3939 0.0000 0.0000 24398.8594 -37051.8244 310.0639 -61450.6838 -36869.4154 310.4861 -38.4818 -44.5167 351207.1935 -1.2718 -0.8471 PRESSURE: 40784500 -305.719 34.8115 -328.168 34.8115 -172.102 255.137 -328.168 255.137 -446.104 GPRESSURE: 40784500 -289.427 20.915 -333.305 -154.391 -184.527 299.755 -315.762 41.7059 -383.056 PRESSAVG: 40784500 -34.446 -23.7089 -5.1424 -23.7089 64.7032 -54.5798 -5.1424 -54.5798 12.0343 GPRESSAVG: 40784500 -33.6337 -22.0394 -5.35054 -24.7582 63.7752 -54.8975 -5.03236 -55.4795 11.619 TIMING: 40784500 CPU: 19431.1, 0.00934896/step Wall: 19431.1, 0.00934895/step, 23.932 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40784500 1953.2075 10313.6283 6838.4080 82.3813 -81539.8599 703.6345 0.0000 0.0000 24339.1882 -37309.4121 309.3056 -61648.6004 -37133.9859 309.6221 -307.9747 -285.6702 351642.5645 14.0972 13.9202 LDB: ============= START OF LOAD BALANCING ============== 19437.3 LDB: ============== END OF LOAD BALANCING =============== 19437.3 LDB: =============== DONE WITH MIGRATION ================ 19437.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19437.7 LDB: Largest compute 166 load 0.040187 is 12.2% of average load 0.328653 LDB: Average compute 0.011198 is 3.4% of average load 0.328653 LDB: TIME 19437.7 LOAD: AVG 0.328653 MAX 0.356814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19437.7 LOAD: AVG 0.328653 MAX 0.356814 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19437.7 LOAD: AVG 0.328653 MAX 0.345713 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19437.7 LDB: =============== DONE WITH MIGRATION ================ 19437.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40785000 WRITING COORDINATES TO RESTART FILE AT STEP 40785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40785000 370.343 70.5558 -59.6234 70.5558 -479.577 -143.282 -59.6234 -143.282 28.7125 GPRESSURE: 40785000 427.514 -139.28 -90.658 39.778 -626.558 -148.3 -112.05 -150.56 174.176 PRESSAVG: 40785000 14.7545 7.79978 -19.9997 7.79978 43.2798 24.6712 -19.9997 24.6712 1.92325 GPRESSAVG: 40785000 11.765 6.25232 -21.5316 7.76801 44.4826 22.0544 -18.9035 25.376 1.82325 TIMING: 40785000 CPU: 19435.8, 0.00940498/step Wall: 19435.8, 0.00940498/step, 24.0741 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40785000 1899.9480 10444.8245 6888.3393 84.0849 -80961.1289 300.6194 0.0000 0.0000 24543.2354 -36800.0775 311.8986 -61343.3129 -36611.8243 309.5238 -26.8404 -8.2896 351365.4911 19.9859 19.3570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40785000 PRESSURE: 40785500 91.9481 -163.481 119.492 -163.481 227.935 -87.4226 119.492 -87.4226 258.561 GPRESSURE: 40785500 51.1417 -292.462 253.948 -255.744 270.598 -31.5742 293.373 -194.409 277.972 PRESSAVG: 40785500 -26.9656 28.0929 41.2912 28.0929 71.989 -37.4101 41.2912 -37.4101 42.4142 GPRESSAVG: 40785500 -25.8656 27.6558 40.3407 27.8539 70.7605 -37.6708 42.1827 -39.9333 40.5331 TIMING: 40785500 CPU: 19440.4, 0.00924953/step Wall: 19440.4, 0.00924953/step, 23.6749 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40785500 1917.4476 10384.6109 6892.8531 79.6835 -81238.1555 617.0769 0.0000 0.0000 24397.9432 -36948.5403 310.0522 -61346.4835 -36777.3960 310.4066 192.8145 199.9040 349677.4468 29.1459 28.4760 PRESSURE: 40786000 103.542 -317.332 212.729 -317.332 -22.8667 6.20266 212.729 6.20266 245.133 GPRESSURE: 40786000 70.2178 -247.888 196.381 -207.88 73.543 44.0269 108.253 20.8168 233.935 PRESSAVG: 40786000 -18.8806 26.599 -38.0915 26.599 46.3348 -35.0204 -38.0915 -35.0204 -15.7396 GPRESSAVG: 40786000 -17.9856 28.1575 -36.6741 27.2716 48.0156 -34.7902 -40.0829 -33.858 -17.5281 TIMING: 40786000 CPU: 19445, 0.00926442/step Wall: 19445, 0.00926442/step, 23.7118 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40786000 1921.1402 10403.3606 6896.1899 79.7131 -81182.7309 591.2283 0.0000 0.0000 24633.0680 -36658.0308 313.0402 -61291.0988 -36471.7098 311.9324 108.6027 125.8987 350929.4734 3.9049 4.1673 PRESSURE: 40786500 -218.438 -23.5659 -144.907 -23.5659 330.538 258.109 -144.907 258.109 254.55 GPRESSURE: 40786500 -99.5237 -185.841 22.1566 -16.5879 190.126 346.229 -6.9786 150.447 334.436 PRESSAVG: 40786500 -27.1298 -4.62687 -52.9654 -4.62687 49.1366 40.0181 -52.9654 40.0181 37.4465 GPRESSAVG: 40786500 -28.0044 -5.04549 -53.8875 -5.91229 49.7821 40.9444 -54.2484 39.9184 36.9943 TIMING: 40786500 CPU: 19449.7, 0.00930825/step Wall: 19449.7, 0.00930825/step, 23.8227 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40786500 1905.5560 10454.0716 6878.7088 92.7817 -81212.0489 736.0935 0.0000 0.0000 24608.2678 -36536.5694 312.7251 -61144.8372 -36348.8696 312.2613 122.2165 141.6795 350375.6894 19.8178 19.5907 LDB: ============= START OF LOAD BALANCING ============== 19452.2 LDB: ============== END OF LOAD BALANCING =============== 19452.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19452.2 LDB: ============= START OF LOAD BALANCING ============== 19452.5 LDB: Largest compute 3083 load 0.041488 is 12.6% of average load 0.330305 LDB: Average compute 0.011211 is 3.4% of average load 0.330305 LDB: TIME 19452.5 LOAD: AVG 0.330305 MAX 0.360361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19452.5 LOAD: AVG 0.330305 MAX 0.360361 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19452.6 LOAD: AVG 0.330305 MAX 0.348145 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19452.6 LDB: =============== DONE WITH MIGRATION ================ 19452.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40787000 97.55 13.1248 19.6058 13.1248 -274.494 -75.4602 19.6058 -75.4602 55.8978 GPRESSURE: 40787000 94.7643 156.43 -83.2045 -89.5099 -114.062 -71.9076 -6.23101 27.1346 -7.73224 PRESSAVG: 40787000 -24.7866 7.68709 -26.7097 7.68709 0.826352 -71.7438 -26.7097 -71.7438 45.8213 GPRESSAVG: 40787000 -24.6153 7.8374 -25.7235 8.88084 3.48494 -73.5094 -27.7386 -71.6192 43.2777 TIMING: 40787000 CPU: 19454.4, 0.00934607/step Wall: 19454.4, 0.00934607/step, 23.9182 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40787000 1980.4337 10522.1350 6884.0170 85.9853 -81058.8518 604.6734 0.0000 0.0000 24625.3526 -36356.2548 312.9422 -60981.6074 -36175.2972 312.6718 -40.3488 -9.0099 351678.0538 7.2870 7.3825 PRESSURE: 40787500 -182.454 -163.125 -184.142 -163.125 -38.5732 376.902 -184.142 376.902 405.892 GPRESSURE: 40787500 -55.2027 -17.6542 -201.233 -15.6093 -36.3436 368.982 -315.447 187.584 301.066 PRESSAVG: 40787500 -88.8227 -10.9131 1.65293 -10.9131 4.89424 -19.0715 1.65293 -19.0715 22.6185 GPRESSAVG: 40787500 -89.2216 -9.00775 1.30215 -10.4428 3.25692 -18.7345 2.33016 -20.899 23.0678 TIMING: 40787500 CPU: 19459, 0.00923731/step Wall: 19459, 0.00923731/step, 23.6385 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40787500 1859.0696 10396.0546 6890.0309 82.8660 -81150.6092 467.7356 0.0000 0.0000 24664.0158 -36790.8367 313.4335 -61454.8525 -36619.7677 312.7148 61.6217 69.8400 351594.0514 -20.4367 -20.9656 PRESSURE: 40788000 799.35 -116.936 -209.075 -116.936 354.454 112.218 -209.075 112.218 175.781 GPRESSURE: 40788000 619.484 -292.985 -154.58 -170.378 388.698 50.9566 -130.689 -93.7531 367.752 PRESSAVG: 40788000 -54.2631 -9.12824 -17.3203 -9.12824 -12.0531 -29.5942 -17.3203 -29.5942 12.9897 GPRESSAVG: 40788000 -58.7279 -10.131 -17.3542 -8.24069 -12.6747 -31.4169 -16.1062 -30.245 14.8869 TIMING: 40788000 CPU: 19463.6, 0.00925763/step Wall: 19463.6, 0.00925763/step, 23.6892 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40788000 1898.2020 10524.7882 6899.8561 88.0270 -81314.8201 717.5764 0.0000 0.0000 24390.1690 -36796.2013 309.9534 -61186.3704 -36608.4869 311.3261 443.1950 458.6448 351129.4044 -17.7755 -18.8386 LDB: ============= START OF LOAD BALANCING ============== 19467 LDB: ============== END OF LOAD BALANCING =============== 19467 LDB: =============== DONE WITH MIGRATION ================ 19467 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19467.4 LDB: Largest compute 1184 load 0.040285 is 12.2% of average load 0.329946 LDB: Average compute 0.011221 is 3.4% of average load 0.329946 LDB: TIME 19467.4 LOAD: AVG 0.329946 MAX 0.363775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19467.4 LOAD: AVG 0.329946 MAX 0.363775 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19467.4 LOAD: AVG 0.329946 MAX 0.347646 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19467.4 LDB: =============== DONE WITH MIGRATION ================ 19467.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40788500 -477.207 -148.451 -166.062 -148.451 73.4445 -298.36 -166.062 -298.36 289.194 GPRESSURE: 40788500 -401.339 -167.377 -174.269 -258.449 49.1465 -227.416 -238.088 -249.313 212.971 PRESSAVG: 40788500 -46.2395 -40.3929 -16.0805 -40.3929 -35.4302 -38.9873 -16.0805 -38.9873 8.32365 GPRESSAVG: 40788500 -45.0326 -40.4448 -16.2764 -39.3029 -36.6804 -39.5624 -17.4951 -39.5705 6.09646 TIMING: 40788500 CPU: 19468.3, 0.00926568/step Wall: 19468.3, 0.00926568/step, 23.7086 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40788500 1955.5081 10454.7328 6876.3142 101.7731 -81212.9389 506.2370 0.0000 0.0000 24409.1746 -36909.1991 310.1950 -61318.3737 -36728.0921 310.4689 -38.1896 -46.4070 351597.3653 -24.4487 -25.2055 PRESSURE: 40789000 -291.124 -82.6149 -124.568 -82.6149 -256.323 -191.335 -124.568 -191.335 200.7 GPRESSURE: 40789000 -266.971 -20.1181 -180.701 -129.76 -174.927 -174.091 -199.03 -167.033 181.468 PRESSAVG: 40789000 2.0125 -53.9767 -11.0219 -53.9767 39.0397 33.8368 -11.0219 33.8368 -2.99956 GPRESSAVG: 40789000 2.12511 -52.3712 -12.6043 -54.6612 38.7564 33.6104 -11.4161 34.7811 -3.01677 TIMING: 40789000 CPU: 19472.9, 0.00925828/step Wall: 19472.9, 0.00925828/step, 23.6883 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40789000 1886.8561 10514.4987 6851.3401 94.5404 -81290.2705 718.0656 0.0000 0.0000 24083.8064 -37141.1633 306.0601 -61224.9697 -36969.2627 310.5116 -115.5826 -86.8100 350790.8992 12.6842 12.6216 PRESSURE: 40789500 23.7836 12.6125 -19.608 12.6125 -201.173 98.4274 -19.608 98.4274 343.786 GPRESSURE: 40789500 86.9474 -52.8226 18.117 -77.4704 -147.968 132.418 -48.4638 32.5829 286.356 PRESSAVG: 40789500 -11.745 1.37803 27.166 1.37803 56.9788 31.4065 27.166 31.4065 -9.55559 GPRESSAVG: 40789500 -10.3234 1.14729 30.1724 0.0821166 57.9074 31.5713 25.4328 30.2257 -10.1097 TIMING: 40789500 CPU: 19477.5, 0.00927805/step Wall: 19477.5, 0.00927805/step, 23.7376 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40789500 1907.0035 10438.0211 6874.6918 90.9826 -81405.0060 639.9358 0.0000 0.0000 24478.2937 -36976.0775 311.0733 -61454.3712 -36807.6846 310.4054 55.4656 75.1118 351236.4347 11.8927 12.4914 LDB: ============= START OF LOAD BALANCING ============== 19481.8 LDB: ============== END OF LOAD BALANCING =============== 19481.8 LDB: =============== DONE WITH MIGRATION ================ 19481.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19482.2 LDB: Largest compute 732 load 0.039846 is 12.0% of average load 0.331101 LDB: Average compute 0.011231 is 3.4% of average load 0.331101 LDB: TIME 19482.2 LOAD: AVG 0.331101 MAX 0.362653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19482.2 LOAD: AVG 0.331101 MAX 0.362653 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19482.2 LOAD: AVG 0.331101 MAX 0.349036 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19482.2 LDB: =============== DONE WITH MIGRATION ================ 19482.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40790000 WRITING COORDINATES TO RESTART FILE AT STEP 40790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40790000 -193.986 -312.6 -244.558 -312.6 -139.67 -60.2309 -244.558 -60.2309 -136.474 GPRESSURE: 40790000 -114.218 -365.855 -273.102 -455.302 -180.719 -56.4723 -159.728 -32.6841 -163.52 PRESSAVG: 40790000 46.7506 15.8263 -4.46718 15.8263 -4.5528 23.0828 -4.46718 23.0828 22.3829 GPRESSAVG: 40790000 47.7419 15.0544 -5.26303 15.736 -5.29098 22.8123 -2.54758 21.814 22.4581 TIMING: 40790000 CPU: 19482.2, 0.00931765/step Wall: 19482.2, 0.00931765/step, 23.8376 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40790000 1956.7180 10532.6569 6841.4436 97.6768 -81355.0509 600.6642 0.0000 0.0000 24334.6491 -36991.2424 309.2479 -61325.8915 -36817.0824 309.8506 -156.7098 -152.8189 349948.6733 21.5269 21.6364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40790000 PRESSURE: 40790500 -577.131 224.688 -79.9643 224.688 50.5446 86.2184 -79.9643 86.2184 -182.486 GPRESSURE: 40790500 -408.875 202.771 -114.388 9.99497 -39.0709 132.938 -47.3708 16.0127 -185.091 PRESSAVG: 40790500 42.3498 44.0966 -30.1543 44.0966 5.91904 -4.27004 -30.1543 -4.27004 4.24444 GPRESSAVG: 40790500 42.7089 44.6267 -29.6158 43.5603 5.03131 -4.06287 -31.2067 -4.1375 4.13127 TIMING: 40790500 CPU: 19486.8, 0.00929646/step Wall: 19486.8, 0.00929646/step, 23.7821 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40790500 1945.2227 10413.3603 6868.0342 97.0472 -81556.2588 717.1012 0.0000 0.0000 24419.6839 -37095.8094 310.3285 -61515.4933 -36925.2995 309.6818 -236.3573 -211.0122 351023.3248 17.5044 17.2905 PRESSURE: 40791000 -318.642 -16.8756 105.985 -16.8756 250.432 3.25837 105.985 3.25837 -489.792 GPRESSURE: 40791000 -180.835 -41.393 31.8962 87.1903 154.324 45.6774 266.285 180.033 -482.086 PRESSAVG: 40791000 -11.7774 38.8963 23.5011 38.8963 33.4792 38.2408 23.5011 38.2408 22.1288 GPRESSAVG: 40791000 -10.2222 40.9582 22.062 38.4708 33.2413 37.9729 23.5449 37.1415 21.5286 TIMING: 40791000 CPU: 19491.5, 0.00932733/step Wall: 19491.5, 0.00932733/step, 23.8598 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40791000 1869.8611 10416.4188 6864.5086 82.4113 -81096.5299 467.8170 0.0000 0.0000 24574.9596 -36820.5535 312.3018 -61395.5131 -36645.0944 310.3968 -186.0009 -169.5324 351985.8352 14.6102 14.8492 LDB: ============= START OF LOAD BALANCING ============== 19496.8 LDB: ============== END OF LOAD BALANCING =============== 19496.8 LDB: =============== DONE WITH MIGRATION ================ 19496.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19497.2 LDB: Largest compute 1184 load 0.043658 is 13.3% of average load 0.329084 LDB: Average compute 0.011197 is 3.4% of average load 0.329084 LDB: TIME 19497.2 LOAD: AVG 0.329084 MAX 0.35708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19497.2 LOAD: AVG 0.329084 MAX 0.35708 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19497.2 LOAD: AVG 0.329084 MAX 0.34627 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19497.2 LDB: =============== DONE WITH MIGRATION ================ 19497.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40791500 -249.033 -69.4177 -288.737 -69.4177 494.389 -71.4777 -288.737 -71.4777 400.525 GPRESSURE: 40791500 -132.444 -83.5709 -154.314 -114.892 542.547 91.4807 -168.064 -148.615 235.001 PRESSAVG: 40791500 -11.0157 26.7891 1.97003 26.7891 26.8999 45.1779 1.97003 45.1779 -7.43072 GPRESSAVG: 40791500 -11.2511 29.2921 2.0359 26.5678 27.4485 45.7372 1.35589 46.9267 -8.50349 TIMING: 40791500 CPU: 19496.2, 0.00940871/step Wall: 19496.2, 0.00940871/step, 24.0667 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40791500 1882.1587 10455.5931 6861.5174 98.2977 -81486.9878 818.6276 0.0000 0.0000 24368.2110 -37002.5823 309.6744 -61370.7933 -36824.6794 310.7020 215.2935 215.0345 351352.8177 2.8178 2.5646 PRESSURE: 40792000 134.3 269.646 -63.3928 269.646 -51.1093 -257.262 -63.3928 -257.262 -395.316 GPRESSURE: 40792000 116.922 382.88 -22.222 232.336 53.5927 -116.201 6.17612 -166.682 -468.491 PRESSAVG: 40792000 3.36133 -21.5766 5.06032 -21.5766 -16.9062 -53.8891 5.06032 -53.8891 16.2764 GPRESSAVG: 40792000 1.10019 -19.9353 6.35734 -22.1073 -16.5923 -53.4406 5.65373 -56.8741 17.747 TIMING: 40792000 CPU: 19500.9, 0.00931985/step Wall: 19500.9, 0.00931985/step, 23.8381 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40792000 1839.5048 10310.7881 6912.3200 80.7631 -81505.8638 691.3622 0.0000 0.0000 24351.2987 -37319.8269 309.4595 -61671.1256 -37139.3730 308.8942 -104.0420 -99.3253 350295.2066 0.9105 0.7516 PRESSURE: 40792500 -132.684 -177.362 -143.218 -177.362 -47.8546 177.797 -143.218 177.797 -18.1289 GPRESSURE: 40792500 -2.63574 -247.914 -159.099 113.425 -3.72238 206.949 -146.191 218.22 -158.902 PRESSAVG: 40792500 36.4636 44.1733 27.6748 44.1733 -15.2899 -15.7364 27.6748 -15.7364 -27.4412 GPRESSAVG: 40792500 37.1753 42.1096 26.9826 46.7889 -15.429 -16.9286 26.0742 -13.7115 -28.0728 TIMING: 40792500 CPU: 19505.5, 0.00932441/step Wall: 19505.5, 0.00932441/step, 23.8485 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40792500 1915.5623 10326.0077 6831.6522 89.5519 -81615.8741 687.9883 0.0000 0.0000 24283.7517 -37481.3600 308.6011 -61765.1117 -37308.4558 308.4684 -66.2224 -55.0868 350791.0448 -2.0891 -2.1088 LDB: ============= START OF LOAD BALANCING ============== 19511.7 LDB: ============== END OF LOAD BALANCING =============== 19511.7 LDB: =============== DONE WITH MIGRATION ================ 19511.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19512.1 LDB: Largest compute 3084 load 0.040402 is 12.3% of average load 0.328976 LDB: Average compute 0.011233 is 3.4% of average load 0.328976 LDB: TIME 19512.1 LOAD: AVG 0.328976 MAX 0.353419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19512.1 LOAD: AVG 0.328976 MAX 0.353419 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19512.1 LOAD: AVG 0.328976 MAX 0.346518 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19512.1 LDB: =============== DONE WITH MIGRATION ================ 19512.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40793000 283.201 527.439 35.2477 527.439 254.023 337.245 35.2477 337.245 36.3484 GPRESSURE: 40793000 417.026 422.49 192.813 552.518 168.48 369.299 -42.4705 143.659 83.4141 PRESSAVG: 40793000 -39.5937 7.19533 -59.0499 7.19533 34.6403 -12.07 -59.0499 -12.07 -1.80475 GPRESSAVG: 40793000 -40.7506 9.74758 -59.5881 4.76936 35.0477 -12.7672 -56.4085 -10.3604 -2.92832 TIMING: 40793000 CPU: 19510.2, 0.00929083/step Wall: 19510.2, 0.00929083/step, 23.7613 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40793000 1883.3482 10496.0651 6852.8034 84.9375 -81825.6528 818.5588 0.0000 0.0000 24393.0073 -37296.9325 309.9895 -61689.9398 -37124.5276 308.8699 191.1907 222.9734 349850.9018 -2.2527 -2.8771 PRESSURE: 40793500 38.6432 -186.361 -27.6449 -186.361 -180.406 17.8311 -27.6449 17.8311 -63.1451 GPRESSURE: 40793500 125.223 -168.649 19.7256 29.1529 -124.052 -3.54211 94.3081 -134.564 -179.036 PRESSAVG: 40793500 -36.1789 10.4021 -48.0345 10.4021 0.173451 16.1579 -48.0345 16.1579 30.2366 GPRESSAVG: 40793500 -36.9743 9.06643 -47.0335 9.24512 1.64085 17.2231 -48.3793 16.1689 30.5936 TIMING: 40793500 CPU: 19514.8, 0.00927446/step Wall: 19514.8, 0.00927446/step, 23.7181 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40793500 1859.2213 10525.0289 6907.9191 87.4038 -81491.1088 521.7872 0.0000 0.0000 24285.0684 -37304.6801 308.6178 -61589.7486 -37124.9369 308.9885 -68.3025 -59.2885 350271.7922 -1.9230 -1.5799 PRESSURE: 40794000 -112.246 87.7195 142.765 87.7195 -71.0257 -246.548 142.765 -246.548 -12.1981 GPRESSURE: 40794000 -62.639 -40.6772 -16.8244 49.2869 -110.501 -172.182 63.7537 -141.009 9.39911 PRESSAVG: 40794000 28.3102 25.3674 36.5721 25.3674 -19.6324 -40.5967 36.5721 -40.5967 -4.51842 GPRESSAVG: 40794000 27.8567 24.8179 35.5757 23.6284 -20.8362 -41.1768 37.676 -39.3695 -5.20508 TIMING: 40794000 CPU: 19519.5, 0.00934099/step Wall: 19519.5, 0.00934099/step, 23.887 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40794000 1915.4975 10490.7186 6867.6242 83.3585 -81328.4654 604.1260 0.0000 0.0000 24365.0947 -37002.0459 309.6348 -61367.1406 -36823.3767 310.1352 -65.1566 -54.5803 350412.3061 1.3865 0.6051 PRESSURE: 40794500 192.278 19.4412 215.44 19.4412 132.091 -171.131 215.44 -171.131 606.838 GPRESSURE: 40794500 157.696 78.3804 272.995 50.8718 229.473 -229.862 208.218 -256.48 594.097 PRESSAVG: 40794500 30.3916 -54.1944 4.13315 -54.1944 -39.5214 -44.3752 4.13315 -44.3752 -7.8621 GPRESSAVG: 40794500 29.7678 -51.8471 5.08837 -56.1288 -39.0665 -43.0674 4.65603 -46.2227 -6.46697 TIMING: 40794500 CPU: 19524.2, 0.00938679/step Wall: 19524.2, 0.00938679/step, 24.0028 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40794500 1938.3438 10518.6143 6898.2122 85.9888 -81475.7012 733.5719 0.0000 0.0000 24459.9549 -36841.0153 310.8403 -61300.9702 -36656.9312 311.3941 310.4021 327.0885 351430.1964 -5.6640 -5.2552 LDB: ============= START OF LOAD BALANCING ============== 19526.6 LDB: ============== END OF LOAD BALANCING =============== 19526.6 LDB: =============== DONE WITH MIGRATION ================ 19526.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19527 LDB: Largest compute 166 load 0.041870 is 12.7% of average load 0.330179 LDB: Average compute 0.011223 is 3.4% of average load 0.330179 LDB: TIME 19527 LOAD: AVG 0.330179 MAX 0.361356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19527 LOAD: AVG 0.330179 MAX 0.361356 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19527 LOAD: AVG 0.330179 MAX 0.347919 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19527 LDB: =============== DONE WITH MIGRATION ================ 19527 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40795000 WRITING COORDINATES TO RESTART FILE AT STEP 40795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40795000 -8.91942 -396.115 -173.662 -396.115 -116.015 -150.354 -173.662 -150.354 225.549 GPRESSURE: 40795000 -49.2219 -265.705 -234.006 -460.277 -33.7097 -213.905 -77.1915 -192.256 250.725 PRESSAVG: 40795000 56.9601 -42.3091 19.1824 -42.3091 18.2954 -37.5219 19.1824 -37.5219 39.3538 GPRESSAVG: 40795000 56.5732 -43.4247 19.8091 -42.5649 16.7993 -37.7036 17.8883 -35.9818 37.7466 TIMING: 40795000 CPU: 19528.8, 0.00932176/step Wall: 19528.8, 0.00932175/step, 23.8352 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40795000 1887.9211 10263.9317 6917.7243 84.8995 -81553.5088 704.9592 0.0000 0.0000 24439.3983 -37254.6748 310.5791 -61694.0731 -37073.2081 311.5323 33.5384 55.9311 350638.9217 38.2031 37.0397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40795000 PRESSURE: 40795500 128.731 -26.276 -137.34 -26.276 -41.4402 328.635 -137.34 328.635 -29.3268 GPRESSURE: 40795500 141.154 -11.5954 -228.258 195.57 50.0205 284.926 18.817 288.564 -57.3271 PRESSAVG: 40795500 32.1599 -12.0504 16.9626 -12.0504 -52.9673 -67.9795 16.9626 -67.9795 -38.5719 GPRESSAVG: 40795500 31.2287 -11.9056 17.1277 -9.71416 -54.6544 -65.6833 16.7124 -67.825 -37.3097 TIMING: 40795500 CPU: 19533.5, 0.00925534/step Wall: 19533.5, 0.00925534/step, 23.6641 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40795500 1938.5047 10482.9661 6833.5078 87.3001 -81817.5946 770.4033 0.0000 0.0000 24465.9003 -37239.0123 310.9158 -61704.9126 -37063.4293 309.1369 19.3212 44.6158 348952.4813 -19.7931 -20.2451 PRESSURE: 40796000 320.782 -180.889 38.6767 -180.889 100.346 287.428 38.6767 287.428 -44.8331 GPRESSURE: 40796000 327.499 -254.976 81.7953 -195.628 -108.465 253.979 156.607 55.7474 217.377 PRESSAVG: 40796000 1.89144 56.2746 -25.1944 56.2746 -8.10741 -15.0033 -25.1944 -15.0033 -3.07114 GPRESSAVG: 40796000 2.39081 57.7434 -24.961 57.7729 -7.86848 -14.8716 -24.2733 -15.4615 -1.71893 TIMING: 40796000 CPU: 19538.1, 0.00931884/step Wall: 19538.1, 0.00931884/step, 23.8252 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40796000 1895.4541 10478.3428 6849.9832 91.4196 -81500.0137 639.8696 0.0000 0.0000 24279.9951 -37264.9492 308.5533 -61544.9443 -37099.4821 309.6393 125.4319 145.4701 350123.3817 -3.0957 -2.3989 LDB: ============= START OF LOAD BALANCING ============== 19541.5 LDB: ============== END OF LOAD BALANCING =============== 19541.5 LDB: =============== DONE WITH MIGRATION ================ 19541.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19541.9 LDB: Largest compute 732 load 0.043211 is 13.1% of average load 0.330866 LDB: Average compute 0.011265 is 3.4% of average load 0.330866 LDB: TIME 19541.9 LOAD: AVG 0.330866 MAX 0.359703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19541.9 LOAD: AVG 0.330866 MAX 0.359703 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19541.9 LOAD: AVG 0.330866 MAX 0.348623 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19541.9 LDB: =============== DONE WITH MIGRATION ================ 19541.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40796500 -195.819 -23.698 246.946 -23.698 -348.311 -299.158 246.946 -299.158 -258.583 GPRESSURE: 40796500 -222.74 83.3292 229.519 -36.6528 -186.476 -394.233 210.747 -134.808 -344.031 PRESSAVG: 40796500 -0.536105 -19.2833 39.9081 -19.2832 -31.4115 -9.84149 39.9081 -9.84149 25.1067 GPRESSAVG: 40796500 -1.29608 -18.6703 39.63 -19.2704 -30.8611 -10.2631 40.1956 -9.31601 22.5908 TIMING: 40796500 CPU: 19542.8, 0.00939969/step Wall: 19542.8, 0.00939969/step, 24.0306 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40796500 1911.2379 10457.5646 6889.5702 85.3503 -81745.8638 744.3204 0.0000 0.0000 24488.0545 -37169.7659 311.1974 -61657.8203 -36993.8714 310.0131 -267.5712 -251.0827 350927.0400 -2.2803 -3.1888 PRESSURE: 40797000 164.135 -17.5552 -8.71651 -17.5552 399.873 114.907 -8.71651 114.907 -387.951 GPRESSURE: 40797000 170.796 -153.748 9.06343 -167.724 400.427 56.0754 -155.191 204.232 -319.7 PRESSAVG: 40797000 20.5848 -7.21548 -37.1131 -7.21548 -8.79376 56.4088 -37.1131 56.4088 0.323468 GPRESSAVG: 40797000 18.9017 -6.25166 -36.1794 -8.18544 -8.21733 57.0681 -38.9276 56.1401 1.05797 TIMING: 40797000 CPU: 19547.5, 0.0093176/step Wall: 19547.5, 0.0093176/step, 23.8194 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40797000 1922.1567 10479.9263 6854.9051 97.6037 -81225.1314 614.5135 0.0000 0.0000 24213.7686 -37042.2575 307.7117 -61256.0261 -36862.3724 309.1774 58.6855 83.8408 352186.2739 4.0382 3.9141 PRESSURE: 40797500 -80.5398 68.3828 -9.35867 68.3828 -549.51 -449.879 -9.35867 -449.879 -274.525 GPRESSURE: 40797500 -228.078 251.806 -11.7339 -186.744 -407.808 -388.844 -96.3107 -433.604 -203.171 PRESSAVG: 40797500 9.78813 30.6376 -11.7099 30.6376 -11.7507 -53.5958 -11.7099 -53.5958 -19.3112 GPRESSAVG: 40797500 11.2409 31.4756 -11.6605 32.1273 -10.4233 -54.6044 -13.2727 -53.602 -19.7484 TIMING: 40797500 CPU: 19552.1, 0.00928873/step Wall: 19552.1, 0.00928872/step, 23.7443 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40797500 1927.7619 10326.2764 6870.8015 110.1444 -81521.1198 675.9680 0.0000 0.0000 24304.9889 -37305.1786 308.8710 -61610.1676 -37119.8112 309.7611 -301.5249 -279.6860 352072.6145 -7.0912 -6.3103 LDB: ============= START OF LOAD BALANCING ============== 19556.5 LDB: ============== END OF LOAD BALANCING =============== 19556.5 LDB: =============== DONE WITH MIGRATION ================ 19556.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19556.8 LDB: Largest compute 166 load 0.041656 is 12.7% of average load 0.329229 LDB: Average compute 0.011245 is 3.4% of average load 0.329229 LDB: TIME 19556.8 LOAD: AVG 0.329229 MAX 0.360498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19556.8 LOAD: AVG 0.329229 MAX 0.360498 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19556.8 LOAD: AVG 0.329229 MAX 0.346189 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19556.8 LDB: =============== DONE WITH MIGRATION ================ 19556.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40798000 -416.495 270.787 133.262 270.787 176.27 88.1111 133.262 88.1111 -326.466 GPRESSURE: 40798000 -464.959 373.977 283.02 188.318 230.008 109.061 222.489 77.1219 -223.268 PRESSAVG: 40798000 23.2095 -51.059 -5.34174 -51.059 19.1636 -38.5572 -5.34174 -38.5572 -3.86934 GPRESSAVG: 40798000 22.9115 -51.5481 -4.20489 -50.8569 20.2482 -37.4702 -5.25822 -39.1328 -4.00433 TIMING: 40798000 CPU: 19556.8, 0.00938073/step Wall: 19556.8, 0.00938073/step, 23.9782 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40798000 1963.4020 10335.2082 6893.8673 76.6344 -81754.6415 795.8662 0.0000 0.0000 24537.6674 -37151.9959 311.8279 -61689.6633 -36973.0983 309.3592 -188.8968 -152.7397 349065.5966 12.8346 13.0518 PRESSURE: 40798500 -167.069 210.509 -15.0587 210.509 97.6293 328.234 -15.0587 328.234 717.514 GPRESSURE: 40798500 -79.2534 133.592 -86.5526 111.212 171.012 400.747 -18.1977 434.742 664.36 PRESSAVG: 40798500 -61.2742 -18.9031 -28.8753 -18.9031 50.059 37.1755 -28.8753 37.1755 52.6805 GPRESSAVG: 40798500 -60.8768 -19.9073 -28.0863 -18.1478 48.183 36.8135 -27.9463 35.5034 53.6968 TIMING: 40798500 CPU: 19561.4, 0.0092712/step Wall: 19561.4, 0.00927119/step, 23.6969 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40798500 1898.6484 10490.5909 6906.7627 96.4622 -81601.1913 794.3804 0.0000 0.0000 24386.4911 -37027.8557 309.9067 -61414.3468 -36860.7446 310.5416 216.0245 252.0395 350614.7810 13.8218 13.6677 PRESSURE: 40799000 -264.912 230.348 -180.078 230.348 -202.306 99.6612 -180.078 99.6612 22.4409 GPRESSURE: 40799000 -287.231 102.889 -98.6926 390.355 -149.31 24.1403 -44.0781 105.698 52.817 PRESSAVG: 40799000 1.77723 -61.1537 -40.313 -61.1537 28.0324 35.7694 -40.313 35.7694 18.6426 GPRESSAVG: 40799000 0.808633 -60.501 -39.6414 -61.7763 27.7697 36.6268 -40.0422 35.377 18.8498 TIMING: 40799000 CPU: 19566.1, 0.00932374/step Wall: 19566.1, 0.00932375/step, 23.8299 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40799000 1938.8654 10541.9667 6874.2350 95.3073 -81209.5264 614.8127 0.0000 0.0000 24425.3148 -36719.0247 310.4001 -61144.3394 -36548.3636 311.2976 -148.2593 -127.9082 351633.4694 16.1507 15.8094 LDB: ============= START OF LOAD BALANCING ============== 19571.4 LDB: ============== END OF LOAD BALANCING =============== 19571.4 LDB: =============== DONE WITH MIGRATION ================ 19571.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19571.7 LDB: Largest compute 732 load 0.043440 is 13.2% of average load 0.330036 LDB: Average compute 0.011241 is 3.4% of average load 0.330036 LDB: TIME 19571.7 LOAD: AVG 0.330036 MAX 0.363714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19571.7 LOAD: AVG 0.330036 MAX 0.363714 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19571.7 LOAD: AVG 0.330036 MAX 0.347532 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19571.7 LDB: =============== DONE WITH MIGRATION ================ 19571.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40799500 225.721 139.724 -125.886 139.724 315.777 179.524 -125.886 179.524 510.104 GPRESSURE: 40799500 126.564 126.093 -111.352 65.1529 427.207 84.5793 122.86 70.0125 591.104 PRESSAVG: 40799500 22.2497 -27.194 14.9178 -27.194 -43.4085 65.3637 14.9178 65.3637 -12.9178 GPRESSAVG: 40799500 21.4298 -26.6269 14.2707 -26.4772 -42.2252 66.4349 16.8964 65.2675 -12.8446 TIMING: 40799500 CPU: 19570.8, 0.00931263/step Wall: 19570.8, 0.00931263/step, 23.8002 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40799500 1905.2641 10662.9706 6835.5383 92.1686 -81555.8044 737.1559 0.0000 0.0000 24456.8335 -36865.8734 310.8006 -61322.7069 -36695.7448 311.7910 350.5338 381.6251 350624.7128 -11.3588 -11.2133 PRESSURE: 40800000 -168.263 51.8999 137.797 51.8999 45.9264 14.0941 137.797 14.0941 -230.957 GPRESSURE: 40800000 -82.9966 277.029 99.0781 168.591 -10.1432 59.2623 113.56 -196.333 -214.846 PRESSAVG: 40800000 -21.4956 1.21456 -35.7604 1.21456 8.37586 72.9902 -35.7604 72.9902 -15.9328 GPRESSAVG: 40800000 -22.3105 1.37014 -38.1012 1.57494 9.79593 71.136 -36.1622 72.463 -16.3937 TIMING: 40800000 CPU: 19575.4, 0.00927105/step Wall: 19575.4, 0.00927105/step, 23.6927 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40800000 1917.5717 10563.7124 6831.1871 87.7035 -81234.5137 437.5053 0.0000 0.0000 24353.8598 -37042.9739 309.4920 -61396.8337 -36870.8637 310.9517 -117.7647 -102.6618 350858.7295 -9.6842 -9.6361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40800000 WRITING COORDINATES TO DCD FILE AT STEP 40800000 WRITING COORDINATES TO RESTART FILE AT STEP 40800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40800500 295.349 94.2726 -101.755 94.2726 184.08 65.3024 -101.755 65.3024 925.636 GPRESSURE: 40800500 254.051 -15.1496 -210.426 158.996 242.104 38.5535 -134.016 105.455 990.442 PRESSAVG: 40800500 0.144124 -36.8632 -26.1243 -36.8632 -36.3062 50.9265 -26.1243 50.9265 26.0847 GPRESSAVG: 40800500 0.101163 -38.628 -27.2288 -35.4916 -36.3077 50.2592 -25.1335 51.1753 26.5099 TIMING: 40800500 CPU: 19580, 0.00927359/step Wall: 19580, 0.00927359/step, 23.6979 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40800500 1873.1939 10354.8205 6858.6103 93.2334 -81758.6027 788.6245 0.0000 0.0000 24402.0284 -37388.0917 310.1042 -61790.1201 -37215.3006 309.5300 468.3549 495.5324 350250.7691 -3.3591 -3.2322 LDB: ============= START OF LOAD BALANCING ============== 19586.2 LDB: ============== END OF LOAD BALANCING =============== 19586.2 LDB: =============== DONE WITH MIGRATION ================ 19586.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19586.6 LDB: Largest compute 3319 load 0.042169 is 12.8% of average load 0.330116 LDB: Average compute 0.011264 is 3.4% of average load 0.330116 LDB: TIME 19586.6 LOAD: AVG 0.330116 MAX 0.356196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19586.6 LOAD: AVG 0.330116 MAX 0.356196 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19586.6 LOAD: AVG 0.330116 MAX 0.34697 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19586.6 LDB: =============== DONE WITH MIGRATION ================ 19586.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40801000 -726.477 -110.136 37.2199 -110.136 -208.992 85.0833 37.2199 85.0833 104.736 GPRESSURE: 40801000 -458.05 -260.652 80.784 -25.4329 -257.363 -2.84953 -23.5927 -33.4591 5.28439 PRESSAVG: 40801000 85.4059 8.07617 60.4576 8.07617 -43.3252 -36.9426 60.4576 -36.9426 -19.3348 GPRESSAVG: 40801000 84.504 7.10138 61.9588 6.80917 -45.5763 -34.5619 60.1201 -37.2714 -19.9159 TIMING: 40801000 CPU: 19584.7, 0.00930396/step Wall: 19584.7, 0.00930396/step, 23.7742 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40801000 1895.4373 10328.9345 6861.3561 69.8177 -81576.1953 568.8135 0.0000 0.0000 24396.6557 -37455.1805 310.0359 -61851.8362 -37278.4479 308.7875 -276.9109 -236.7094 349650.0634 7.5820 6.3372 PRESSURE: 40801500 -193.895 -464.744 -61.6806 -464.744 -461.744 262.7 -61.6806 262.7 237.093 GPRESSURE: 40801500 -325.576 -405.394 -142.487 -344.222 -340.781 143.262 -156.34 320.983 258.767 PRESSAVG: 40801500 67.9104 -20.3471 -21.9534 -20.3471 -0.834397 71.8842 -21.9534 71.8842 -24.5312 GPRESSAVG: 40801500 68.8461 -19.0477 -22.4728 -19.82 -0.239535 70.9953 -21.8295 69.5149 -24.8177 TIMING: 40801500 CPU: 19589.3, 0.00921878/step Wall: 19589.3, 0.00921878/step, 23.5553 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40801500 1920.9927 10571.9422 6884.1256 96.2167 -81534.5211 604.3509 0.0000 0.0000 24422.2449 -37034.6481 310.3611 -61456.8930 -36863.4776 308.5274 -139.5152 -135.8632 349413.6294 14.1816 14.5963 PRESSURE: 40802000 483.62 70.1865 113.869 70.1865 138.004 266.727 113.869 266.727 277.569 GPRESSURE: 40802000 433.263 314.129 218.181 185.177 164.514 106.801 13.7427 314.683 304.291 PRESSAVG: 40802000 104.794 -66.1405 19.6564 -66.1405 1.9749 40.5513 19.6564 40.5513 3.20938 GPRESSAVG: 40802000 102.931 -65.8901 20.6779 -66.9464 2.62628 38.5755 20.7445 40.0047 3.97514 TIMING: 40802000 CPU: 19594, 0.00931724/step Wall: 19594, 0.00931724/step, 23.8055 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40802000 1909.3937 10562.7613 6893.4010 88.0429 -81408.8607 704.4798 0.0000 0.0000 24424.3044 -36826.4775 310.3872 -61250.7820 -36664.4470 309.9546 299.7309 300.6891 350721.9226 36.6596 36.5108 PRESSURE: 40802500 461.189 69.8888 -42.0938 69.8888 113.015 -17.192 -42.0938 -17.192 -67.5831 GPRESSURE: 40802500 499.512 73.2747 -48.8314 -132.238 -4.42752 -36.4012 78.7443 82.4882 29.6936 PRESSAVG: 40802500 -14.2358 -47.2908 45.5134 -47.2908 9.39796 -32.1914 45.5134 -32.1914 -20.9688 GPRESSAVG: 40802500 -12.101 -46.6999 44.8288 -49.0078 9.46949 -33.1098 46.059 -31.0182 -20.4004 TIMING: 40802500 CPU: 19598.6, 0.00925328/step Wall: 19598.6, 0.00925328/step, 23.6408 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40802500 1942.5819 10649.6104 6926.3553 90.1788 -81520.5640 716.0624 0.0000 0.0000 24664.8843 -36530.8910 313.4446 -61195.7753 -36359.9310 311.7180 168.8735 174.9260 349648.0389 -8.6022 -7.6773 LDB: ============= START OF LOAD BALANCING ============== 19601 LDB: ============== END OF LOAD BALANCING =============== 19601 LDB: =============== DONE WITH MIGRATION ================ 19601 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19601.4 LDB: Largest compute 3084 load 0.040228 is 12.2% of average load 0.328953 LDB: Average compute 0.011237 is 3.4% of average load 0.328953 LDB: TIME 19601.4 LOAD: AVG 0.328953 MAX 0.357381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19601.4 LOAD: AVG 0.328953 MAX 0.357381 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19601.4 LOAD: AVG 0.328953 MAX 0.346194 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19601.4 LDB: =============== DONE WITH MIGRATION ================ 19601.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40803000 -168.55 -153.289 -70.316 -153.289 208.536 -16.8507 -70.316 -16.8507 -187.617 GPRESSURE: 40803000 -99.4866 143.042 40.239 -135.635 171.344 -80.6837 -89.6844 33.1385 -170.317 PRESSAVG: 40803000 40.519 -9.73981 23.6282 -9.73981 -16.9492 32.8347 23.6282 32.8347 -12.9143 GPRESSAVG: 40803000 40.2793 -10.6687 23.1244 -8.42799 -16.3477 31.3495 23.6898 31.7721 -11.8669 TIMING: 40803000 CPU: 19603.2, 0.0093085/step Wall: 19603.2, 0.00930851/step, 23.7806 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40803000 1883.8804 10534.3792 6853.1439 95.5974 -81026.4231 433.1477 0.0000 0.0000 24536.2241 -36690.0503 311.8095 -61226.2744 -36507.6351 311.4152 -49.2106 -32.8200 351099.7210 3.5519 4.0215 PRESSURE: 40803500 22.1199 -206.636 121.468 -206.636 -410.278 -86.1825 121.468 -86.1825 402.328 GPRESSURE: 40803500 172.188 -132.838 228.878 -221.371 -405.094 -220.905 302.486 -49.2777 348.134 PRESSAVG: 40803500 11.7267 -15.4177 51.8209 -15.4177 -23.1352 -37.869 51.8209 -37.869 9.48353 GPRESSAVG: 40803500 11.8618 -15.1573 49.9418 -14.1534 -22.6493 -35.6886 51.2599 -37.6613 9.26305 TIMING: 40803500 CPU: 19607.9, 0.0093101/step Wall: 19607.9, 0.0093101/step, 23.7834 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40803500 1914.6872 10504.3729 6867.4557 91.0412 -81456.4305 663.1895 0.0000 0.0000 24624.9167 -36790.7673 312.9366 -61415.6840 -36615.4757 312.0190 4.7235 38.4093 351359.2995 -0.6416 -0.5082 PRESSURE: 40804000 -524.101 -206.9 73.8658 -206.9 -583.204 16.8056 73.8658 16.8056 270.387 GPRESSURE: 40804000 -419.852 -203.915 122.27 -129.915 -511.78 44.04 7.32926 304.285 114.146 PRESSAVG: 40804000 63.3697 -5.15804 -39.5662 -5.15804 -38.6001 1.0278 -39.5662 1.0278 -17.3412 GPRESSAVG: 40804000 64.0457 -4.14898 -38.6267 -5.35477 -38.6934 1.58253 -40.8387 0.392379 -17.9446 TIMING: 40804000 CPU: 19612.6, 0.00933045/step Wall: 19612.6, 0.00933045/step, 23.8341 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40804000 1936.2499 10359.9170 6872.2261 80.3897 -81104.6664 575.5398 0.0000 0.0000 24508.5684 -36771.7754 311.4581 -61280.3439 -36600.0165 311.3033 -278.9726 -272.4951 350967.9753 2.4761 2.4692 LDB: ============= START OF LOAD BALANCING ============== 19615.9 LDB: ============== END OF LOAD BALANCING =============== 19615.9 LDB: =============== DONE WITH MIGRATION ================ 19615.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19616.3 LDB: Largest compute 1084 load 0.043715 is 13.2% of average load 0.330562 LDB: Average compute 0.011292 is 3.4% of average load 0.330562 LDB: TIME 19616.3 LOAD: AVG 0.330562 MAX 0.359759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19616.3 LOAD: AVG 0.330562 MAX 0.359759 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19616.3 LOAD: AVG 0.330562 MAX 0.348228 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19616.3 LDB: =============== DONE WITH MIGRATION ================ 19616.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40804500 -795.522 -250.197 -276.081 -250.197 -256.575 40.4097 -276.081 40.4097 -244.169 GPRESSURE: 40804500 -576.014 -216.669 -371.69 -200.432 -227.188 65.5019 -280.054 147.716 -496.037 PRESSAVG: 40804500 55.3859 -16.8266 -30.2656 -16.8266 6.49939 56.7885 -30.2656 56.7885 12.6643 GPRESSAVG: 40804500 54.9609 -17.336 -29.4166 -17.999 7.42228 57.6597 -29.8205 55.8282 11.2989 TIMING: 40804500 CPU: 19617.2, 0.00928065/step Wall: 19617.2, 0.00928065/step, 23.7056 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40804500 1941.4516 10590.3920 6891.1802 80.4981 -81602.6330 615.2707 0.0000 0.0000 24444.7048 -37039.1356 310.6465 -61483.8403 -36854.5578 311.5136 -432.0886 -433.0800 350128.2688 24.8499 24.5607 WRITING COORDINATES TO DCD FILE AT STEP 40805000 WRITING COORDINATES TO RESTART FILE AT STEP 40805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40805000 -159.155 242.62 -401.473 242.62 -38.1379 124.18 -401.473 124.18 51.0444 GPRESSURE: 40805000 85.938 215.849 -244.953 261.37 -46.6294 120.822 -382.723 246.295 -76.859 PRESSAVG: 40805000 51.7308 -46.405 -17.7622 -46.405 -38.9779 -17.9703 -17.7622 -17.9703 -14.588 GPRESSAVG: 40805000 52.4572 -46.5624 -17.8373 -46.9247 -41.7913 -17.6997 -17.9944 -17.5246 -15.162 TIMING: 40805000 CPU: 19621.8, 0.00928729/step Wall: 19621.8, 0.00928729/step, 23.7213 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40805000 1934.1322 10515.1393 6880.4622 80.8831 -81123.3854 583.8159 0.0000 0.0000 24392.6246 -36736.3281 309.9846 -61128.9528 -36563.3908 312.0504 -48.7494 -12.5168 351029.3714 -0.6117 -1.4987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40805000 PRESSURE: 40805500 -91.4335 324.087 45.1616 324.087 680.524 -153.315 45.1616 -153.315 -777.403 GPRESSURE: 40805500 29.2548 228.416 69.1237 208.406 576.411 -148.927 111.46 -177.261 -774.35 PRESSAVG: 40805500 33.997 -15.2116 -9.16789 -15.2116 12.4483 25.046 -9.16789 25.046 26.2219 GPRESSAVG: 40805500 33.2993 -15.7988 -7.12304 -16.2272 13.8356 25.9971 -9.85809 23.3405 25.4917 TIMING: 40805500 CPU: 19626.5, 0.00930592/step Wall: 19626.5, 0.00930592/step, 23.7676 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40805500 1935.4755 10392.9271 6885.2795 102.2692 -81623.9756 881.3747 0.0000 0.0000 24295.1840 -37131.4657 308.7464 -61426.6497 -36959.2162 311.2688 -62.7709 -56.2282 351340.3714 24.2224 24.2089 LDB: ============= START OF LOAD BALANCING ============== 19630.8 LDB: ============== END OF LOAD BALANCING =============== 19630.8 LDB: =============== DONE WITH MIGRATION ================ 19630.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19631.2 LDB: Largest compute 3309 load 0.041419 is 12.6% of average load 0.330024 LDB: Average compute 0.011255 is 3.4% of average load 0.330024 LDB: TIME 19631.2 LOAD: AVG 0.330024 MAX 0.358713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19631.2 LOAD: AVG 0.330024 MAX 0.358713 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19631.2 LOAD: AVG 0.330024 MAX 0.347897 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19631.2 LDB: =============== DONE WITH MIGRATION ================ 19631.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40806000 -42.4126 10.5108 -66.1057 10.5108 -427.198 181.329 -66.1057 181.329 298.426 GPRESSURE: 40806000 -37.0151 33.7595 -176.999 -119.318 -309.674 169.839 -121.96 201.645 258.934 PRESSAVG: 40806000 73.8409 -10.451 -7.20641 -10.451 -89.2026 11.9553 -7.20641 11.9553 3.69211 GPRESSAVG: 40806000 73.2855 -8.93459 -8.07124 -9.98289 -90.7425 12.3029 -6.29771 13.8565 3.77482 TIMING: 40806000 CPU: 19631.1, 0.00927643/step Wall: 19631.1, 0.00927643/step, 23.691 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40806000 1891.7927 10468.7368 6850.4954 91.4810 -81709.6922 683.5381 0.0000 0.0000 24242.3339 -37481.3143 308.0747 -61723.6482 -37307.1762 309.0168 -57.0614 -29.2519 349861.9296 -3.8899 -4.5607 PRESSURE: 40806500 -215.71 336.996 41.8328 336.996 -481.384 229.684 41.8328 229.684 -38.1645 GPRESSURE: 40806500 -154.702 206.344 42.5258 259.796 -358.394 208.103 -34.0023 216.938 -157.485 PRESSAVG: 40806500 102.936 9.74027 -62.2337 9.74027 -51.3414 42.5874 -62.2337 42.5874 27.7051 GPRESSAVG: 40806500 101.478 5.52542 -61.5618 8.24862 -50.8078 42.0297 -61.4289 41.7678 28.2029 TIMING: 40806500 CPU: 19635.8, 0.00926869/step Wall: 19635.8, 0.00926869/step, 23.6699 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40806500 1874.4897 10349.6137 6853.6266 84.7907 -81771.3246 821.5214 0.0000 0.0000 24250.6257 -37536.6568 308.1801 -61787.2825 -37363.9133 308.3737 -245.0862 -223.5270 349374.8249 26.4332 26.2910 PRESSURE: 40807000 66.3496 -422.719 112.842 -422.719 -26.5948 -22.9688 112.842 -22.9688 48.5059 GPRESSURE: 40807000 58.3964 -135.588 124.477 -510.159 -121.126 -25.1094 49.7896 -158.963 202.512 PRESSAVG: 40807000 32.0146 -20.2576 -2.66387 -20.2576 -81.6205 -9.23442 -2.66387 -9.23442 8.69502 GPRESSAVG: 40807000 31.1092 -19.9075 -3.70715 -18.8316 -80.48 -8.20458 -2.84084 -10.6334 8.31085 TIMING: 40807000 CPU: 19640.4, 0.0093097/step Wall: 19640.4, 0.0093097/step, 23.7733 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40807000 1903.2132 10435.3249 6831.9442 82.6578 -81453.1345 577.9596 0.0000 0.0000 24353.4838 -37268.5510 309.4872 -61622.0348 -37096.9264 308.1968 29.4202 46.5943 349558.7662 -13.6370 -13.6866 LDB: ============= START OF LOAD BALANCING ============== 19645.6 LDB: ============== END OF LOAD BALANCING =============== 19645.7 LDB: =============== DONE WITH MIGRATION ================ 19645.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19646 LDB: Largest compute 3310 load 0.040573 is 12.3% of average load 0.330547 LDB: Average compute 0.011284 is 3.4% of average load 0.330547 LDB: TIME 19646 LOAD: AVG 0.330547 MAX 0.354481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19646 LOAD: AVG 0.330547 MAX 0.354481 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19646 LOAD: AVG 0.330547 MAX 0.348218 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19646 LDB: =============== DONE WITH MIGRATION ================ 19646 Info: useSync: 1 useProxySync: 0 PRESSURE: 40807500 -79.9503 112.653 326.198 112.653 -665.661 34.9081 326.198 34.9081 -97.4843 GPRESSURE: 40807500 -160.128 -48.9887 380.608 118.122 -541.671 83.458 215.767 133.092 -162.023 PRESSAVG: 40807500 59.9814 -43.1002 39.1315 -43.1002 -37.5105 -4.98142 39.1315 -4.98142 -9.28136 GPRESSAVG: 40807500 59.2449 -41.5787 37.8345 -41.4904 -37.0331 -5.35465 37.5076 -5.40996 -9.07937 TIMING: 40807500 CPU: 19645.1, 0.00931542/step Wall: 19645.1, 0.00931542/step, 23.7867 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40807500 1951.4527 10481.5993 6854.9282 95.2001 -81214.3946 571.5957 0.0000 0.0000 24068.7716 -37190.8469 305.8691 -61259.6185 -37019.1878 308.9440 -281.0320 -287.9406 348498.8861 4.3965 4.3775 PRESSURE: 40808000 28.168 -15.3519 154.192 -15.3519 219.437 -161.299 154.192 -161.299 197.643 GPRESSURE: 40808000 188.204 -6.5871 60.2597 2.94924 238.401 -253.951 301.126 -179.005 56.1041 PRESSAVG: 40808000 55.7132 -10.1312 48.577 -10.1312 -31.0628 -13.3467 48.577 -13.3467 17.6972 GPRESSAVG: 40808000 53.9534 -10.9748 48.1502 -11.1124 -30.3964 -13.5167 47.1561 -11.5042 17.5186 TIMING: 40808000 CPU: 19649.8, 0.00937246/step Wall: 19649.8, 0.00937246/step, 23.931 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40808000 1860.3313 10444.3313 6851.1679 86.0443 -81407.0340 627.4100 0.0000 0.0000 24382.9088 -37154.8404 309.8612 -61537.7492 -36985.8615 310.0622 148.4162 160.9032 350442.5570 14.1159 13.6919 PRESSURE: 40808500 225.438 106.547 78.1439 106.547 -146.403 -227.591 78.1439 -227.591 777.099 GPRESSURE: 40808500 256.943 -45.0682 37.6976 -22.5701 -34.027 -367.079 169.163 -193.062 698.278 PRESSAVG: 40808500 49.0053 36.2143 -10.8479 36.2143 4.88565 -28.9065 -10.8479 -28.9065 13.9431 GPRESSAVG: 40808500 48.1442 35.8608 -12.2239 35.7928 5.66621 -32.3706 -9.81862 -31.6009 14.5472 TIMING: 40808500 CPU: 19654.5, 0.00938543/step Wall: 19654.5, 0.00938543/step, 23.9628 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40808500 1921.6068 10453.3405 6882.2163 88.3366 -81609.6636 656.1088 0.0000 0.0000 24391.4726 -37216.5820 309.9700 -61608.0546 -37038.9133 309.8188 285.3780 307.0646 348811.9799 22.6114 22.7859 LDB: ============= START OF LOAD BALANCING ============== 19660.6 LDB: ============== END OF LOAD BALANCING =============== 19660.6 LDB: =============== DONE WITH MIGRATION ================ 19660.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19661 LDB: Largest compute 3084 load 0.040688 is 12.3% of average load 0.330703 LDB: Average compute 0.011258 is 3.4% of average load 0.330703 LDB: TIME 19661 LOAD: AVG 0.330703 MAX 0.360318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19661 LOAD: AVG 0.330703 MAX 0.360318 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19661 LOAD: AVG 0.330703 MAX 0.348599 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19661 LDB: =============== DONE WITH MIGRATION ================ 19661 Info: useSync: 1 useProxySync: 0 PRESSURE: 40809000 452.987 -117.434 32.8113 -117.434 -48.7299 -184.7 32.8113 -184.7 95.5086 GPRESSURE: 40809000 376.016 -220.498 82.6146 18.5805 -30.7721 -98.0368 87.6772 -19.7243 137.205 PRESSAVG: 40809000 2.22238 16.2059 -6.71073 16.2059 24.6812 -46.4422 -6.71073 -46.4422 -1.51664 GPRESSAVG: 40809000 1.5199 14.7014 -5.83044 17.0104 24.168 -45.0494 -6.89986 -46.0644 -1.49999 TIMING: 40809000 CPU: 19659.1, 0.0093235/step Wall: 19659.1, 0.0093235/step, 23.8034 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40809000 1932.0365 10495.2836 6864.3522 93.8000 -81536.8324 532.0388 0.0000 0.0000 24407.5469 -37211.7743 310.1743 -61619.3212 -37033.4019 309.6800 166.5885 160.8165 348992.2037 8.4623 8.0626 PRESSURE: 40809500 -248.018 -190.781 149.574 -190.781 255.742 81.167 149.574 81.167 -336.164 GPRESSURE: 40809500 -86.6738 -141.244 199.691 -256.168 184.772 148.754 165.915 -251.58 -299.719 PRESSAVG: 40809500 30.6424 -13.5883 30.0905 -13.5883 20.8643 -13.1233 30.0905 -13.1233 -0.915476 GPRESSAVG: 40809500 31.34 -10.6326 29.0181 -14.7938 22.8653 -13.1813 29.6882 -14.3271 -2.18073 TIMING: 40809500 CPU: 19663.8, 0.0092708/step Wall: 19663.8, 0.00927079/step, 23.6676 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40809500 1898.5660 10397.5295 6840.6107 96.0245 -81699.2507 610.8760 0.0000 0.0000 24324.3240 -37531.3200 309.1167 -61855.6440 -37353.7801 309.0590 -109.4800 -67.2070 348892.6202 16.8637 17.3415 WRITING COORDINATES TO DCD FILE AT STEP 40810000 WRITING COORDINATES TO RESTART FILE AT STEP 40810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40810000 11.5321 -91.4779 59.2497 -91.4779 -99.6383 239.855 59.2497 239.855 -114.685 GPRESSURE: 40810000 45.6688 -67.5998 68.0646 -107.566 -72.1147 228.404 125.305 246.671 -225.861 PRESSAVG: 40810000 15.5714 -12.5249 -40.5264 -12.5249 36.9094 -1.55136 -40.5264 -1.55136 20.2052 GPRESSAVG: 40810000 16.5432 -13.3349 -40.3003 -10.9453 35.3677 -3.3125 -40.2496 -1.57764 21.6774 TIMING: 40810000 CPU: 19668.4, 0.00930468/step Wall: 19668.4, 0.00930469/step, 23.7528 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40810000 1917.4681 10494.8031 6811.6244 94.3082 -81605.8402 567.0960 0.0000 0.0000 24410.3663 -37310.1741 310.2101 -61720.5404 -37131.8663 308.8873 -67.5969 -84.1021 349440.7246 24.2287 24.5294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40810000 PRESSURE: 40810500 -379.78 22.715 -101.001 22.715 -239.304 220.391 -101.001 220.391 -35.7516 GPRESSURE: 40810500 -304.316 -42.9417 -40.9878 15.3302 -163.56 179.695 -59.7316 261.97 -188.899 PRESSAVG: 40810500 4.24634 -34.342 -40.1426 -34.342 35.7631 -65.3452 -40.1426 -65.3452 -8.57067 GPRESSAVG: 40810500 4.13939 -34.638 -39.4193 -35.277 35.6797 -65.1065 -40.1836 -65.559 -8.55158 TIMING: 40810500 CPU: 19673.1, 0.00939447/step Wall: 19673.1, 0.00939447/step, 23.9807 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40810500 1912.8888 10480.8083 6889.8693 98.5235 -81282.7235 410.2208 0.0000 0.0000 24444.6837 -37045.7291 310.6462 -61490.4128 -36859.6850 310.2091 -218.2786 -218.9248 350158.4600 10.4796 10.4225 LDB: ============= START OF LOAD BALANCING ============== 19675.6 LDB: ============== END OF LOAD BALANCING =============== 19675.6 LDB: =============== DONE WITH MIGRATION ================ 19675.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19675.9 LDB: Largest compute 3310 load 0.040991 is 12.4% of average load 0.330346 LDB: Average compute 0.011269 is 3.4% of average load 0.330346 LDB: TIME 19675.9 LOAD: AVG 0.330346 MAX 0.360443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19675.9 LOAD: AVG 0.330346 MAX 0.360443 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19675.9 LOAD: AVG 0.330346 MAX 0.347992 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19675.9 LDB: =============== DONE WITH MIGRATION ================ 19676 Info: useSync: 1 useProxySync: 0 PRESSURE: 40811000 370.438 190.524 101.607 190.524 300.745 -190.109 101.607 -190.109 29.4312 GPRESSURE: 40811000 132.978 159.879 274.335 170.369 416.268 -144.763 -63.0831 -234.694 193.037 PRESSAVG: 40811000 -39.3713 -5.88476 -56.4878 -5.88476 103.761 10.1515 -56.4878 10.1515 24.0995 GPRESSAVG: 40811000 -39.5553 -6.10326 -55.8982 -6.82437 104.496 11.9504 -57.3627 10.6732 23.4834 TIMING: 40811000 CPU: 19677.8, 0.00934811/step Wall: 19677.8, 0.00934811/step, 23.861 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40811000 1863.5136 10440.2622 6843.8654 82.1328 -81697.2013 906.9624 0.0000 0.0000 24455.5634 -37104.9014 310.7845 -61560.4648 -36925.7581 310.4893 233.5381 247.4275 350969.6309 29.4965 29.4746 PRESSURE: 40811500 105.843 -11.3924 -328.992 -11.3924 75.9167 20.4119 -328.992 20.4119 104.1 GPRESSURE: 40811500 263.298 -23.2674 -366.246 73.6801 27.7002 37.592 -382.337 201.72 96.7558 PRESSAVG: 40811500 -49.1628 -42.864 -28.3054 -42.864 87.2252 29.0534 -28.3054 29.0534 -22.2324 GPRESSAVG: 40811500 -49.7364 -43.1282 -29.708 -42.9937 86.2919 28.0818 -28.9392 29.4394 -22.3043 TIMING: 40811500 CPU: 19682.4, 0.00927286/step Wall: 19682.4, 0.00927286/step, 23.6677 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40811500 1962.0952 10497.4690 6879.1512 92.4989 -81505.4616 625.9463 0.0000 0.0000 24414.8065 -37033.4945 310.2665 -61448.3010 -36854.5340 309.8878 95.2867 129.2512 351291.7861 5.2767 4.7504 PRESSURE: 40812000 96.4393 -144.625 -52.89 -144.625 281.483 -138.22 -52.89 -138.22 -666.265 GPRESSURE: 40812000 128.444 -191.652 -53.836 -218.597 282.843 -86.5956 18.7428 -109.562 -667.168 PRESSAVG: 40812000 -89.3748 2.19549 -90.2791 2.19549 30.552 7.05208 -90.2791 7.05208 10.7022 GPRESSAVG: 40812000 -89.8376 3.83415 -90.2077 2.32294 29.2716 5.97432 -90.3824 9.0331 9.33168 TIMING: 40812000 CPU: 19687.1, 0.00939845/step Wall: 19687.1, 0.00939845/step, 23.9869 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40812000 1916.1265 10452.9908 6827.5428 94.6268 -81499.1793 586.5910 0.0000 0.0000 24304.9851 -37316.3165 308.8709 -61621.3016 -37138.9058 309.9642 -96.1144 -85.2937 350696.8593 -16.0402 -17.0781 LDB: ============= START OF LOAD BALANCING ============== 19690.5 LDB: ============== END OF LOAD BALANCING =============== 19690.5 LDB: =============== DONE WITH MIGRATION ================ 19690.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19690.9 LDB: Largest compute 732 load 0.042505 is 12.9% of average load 0.328658 LDB: Average compute 0.011228 is 3.4% of average load 0.328658 LDB: TIME 19690.9 LOAD: AVG 0.328658 MAX 0.363744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19690.9 LOAD: AVG 0.328658 MAX 0.363744 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19690.9 LOAD: AVG 0.328658 MAX 0.346526 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19690.9 LDB: =============== DONE WITH MIGRATION ================ 19690.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40812500 428.002 281.413 -204.767 281.413 151.492 58.1574 -204.767 58.1574 -45.8086 GPRESSURE: 40812500 391.818 -72.4919 -215 414.106 192.629 156.103 -252.522 231.097 60.6043 PRESSAVG: 40812500 -84.6369 -24.926 -53.9561 -24.926 23.7859 -55.489 -53.9561 -55.489 -3.80499 GPRESSAVG: 40812500 -85.3849 -26.8564 -56.1992 -23.547 24.1605 -55.6776 -52.4333 -53.86 -3.55983 TIMING: 40812500 CPU: 19691.8, 0.0093696/step Wall: 19691.8, 0.0093696/step, 23.912 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40812500 1877.3495 10445.3667 6872.5003 83.7790 -81562.3158 761.2244 0.0000 0.0000 24291.2046 -37230.8913 308.6958 -61522.0960 -37059.4378 309.3112 177.8951 215.0170 350223.5547 -21.5520 -21.5948 PRESSURE: 40813000 -123.914 -92.0867 -157.702 -92.0867 -117.912 303.595 -157.702 303.595 51.629 GPRESSURE: 40813000 -147.843 77.0095 -148.303 -110.466 -140.056 213.926 -97.4222 437.82 102.165 PRESSAVG: 40813000 -106.207 7.84905 -67.847 7.84905 121.684 -59.6016 -67.847 -59.6016 -3.13867 GPRESSAVG: 40813000 -104.375 9.7252 -67.4635 4.34941 121.298 -58.6472 -66.3585 -59.141 -1.4574 TIMING: 40813000 CPU: 19696.5, 0.00932238/step Wall: 19696.5, 0.00932238/step, 23.7902 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40813000 1914.9071 10392.3551 6929.0398 93.0707 -81535.7398 667.3183 0.0000 0.0000 24503.9623 -37035.0866 311.3995 -61539.0488 -36848.0006 310.5119 -63.3990 -61.9115 349985.4202 4.1129 5.1553 PRESSURE: 40813500 145.687 269.837 -339.223 269.837 207.925 250.837 -339.223 250.837 -183.707 GPRESSURE: 40813500 124.51 303.869 -277.541 247.506 221.942 219.758 -205.43 164.992 -97.974 PRESSAVG: 40813500 -76.4872 3.30022 -56.9674 3.30022 71.3936 12.0881 -56.9674 12.0881 6.03777 GPRESSAVG: 40813500 -76.8435 1.24231 -56.7811 4.71486 72.0436 13.2975 -58.1963 11.2159 6.42968 TIMING: 40813500 CPU: 19701.1, 0.00931201/step Wall: 19701.1, 0.00931201/step, 23.7624 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40813500 1929.6013 10472.4124 6874.6560 92.3355 -81155.8005 651.7201 0.0000 0.0000 24321.2109 -36813.8643 309.0771 -61135.0753 -36634.0489 311.3912 56.6352 82.8260 351526.5178 0.3147 0.5433 LDB: ============= START OF LOAD BALANCING ============== 19705.4 LDB: ============== END OF LOAD BALANCING =============== 19705.4 LDB: =============== DONE WITH MIGRATION ================ 19705.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19705.8 LDB: Largest compute 732 load 0.042669 is 12.9% of average load 0.330310 LDB: Average compute 0.011229 is 3.4% of average load 0.330310 LDB: TIME 19705.8 LOAD: AVG 0.33031 MAX 0.355745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19705.8 LOAD: AVG 0.33031 MAX 0.355745 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19705.8 LOAD: AVG 0.33031 MAX 0.34813 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19705.8 LDB: =============== DONE WITH MIGRATION ================ 19705.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40814000 167.424 -236.261 -61.036 -236.261 88.3204 36.9506 -61.036 36.9506 464.208 GPRESSURE: 40814000 172.299 -155.819 -11.1827 -195.802 138.196 65.0448 -351.018 -101.524 454.158 PRESSAVG: 40814000 -69.582 7.82791 -62.585 7.82791 84.5649 42.5809 -62.585 42.5809 25.1069 GPRESSAVG: 40814000 -69.5126 6.45504 -62.544 9.12314 84.8286 42.2969 -63.4109 41.1517 24.5083 TIMING: 40814000 CPU: 19705.8, 0.00933999/step Wall: 19705.8, 0.00933999/step, 23.8325 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40814000 1951.1119 10445.7065 6922.7384 93.4167 -81368.2981 598.9453 0.0000 0.0000 24409.4552 -36946.9241 310.1985 -61356.3793 -36778.7446 310.9122 239.9842 254.8842 350092.0847 13.3633 13.2748 PRESSURE: 40814500 121.215 19.6149 -120.671 19.6149 127.929 -377.522 -120.671 -377.522 31.62 GPRESSURE: 40814500 246.003 89.8623 -274.704 -75.5522 141.767 -352.36 -32.5195 -362.151 -5.98413 PRESSAVG: 40814500 -11.6368 -72.3435 -43.4254 -72.3435 28.0161 -41.0562 -43.4254 -41.0562 -11.8748 GPRESSAVG: 40814500 -9.93825 -73.2295 -47.171 -72.8381 26.1483 -38.9868 -41.9608 -40.9095 -11.3016 TIMING: 40814500 CPU: 19710.4, 0.00932163/step Wall: 19710.4, 0.00932163/step, 23.7844 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40814500 1869.5344 10345.5203 6831.0697 81.4623 -81301.3992 613.7138 0.0000 0.0000 24484.3373 -37075.7614 311.1501 -61560.0986 -36892.4467 310.4330 93.5879 127.2621 349898.9157 1.5015 1.6362 WRITING COORDINATES TO DCD FILE AT STEP 40815000 WRITING COORDINATES TO RESTART FILE AT STEP 40815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40815000 -577.905 -109.173 26.2698 -109.173 306.842 -189.018 26.2698 -189.018 -23.15 GPRESSURE: 40815000 -594.513 -136.966 -10.2208 -73.0685 448.826 -248.017 -102.693 -61.2109 -56.3893 PRESSAVG: 40815000 -47.0376 -41.4121 -43.9697 -41.4121 65.7862 -12.1461 -43.9697 -12.1461 -8.1377 GPRESSAVG: 40815000 -47.0478 -43.0938 -44.1478 -40.4682 65.8954 -11.405 -44.4924 -9.81444 -8.99935 TIMING: 40815000 CPU: 19715.1, 0.00934449/step Wall: 19715.1, 0.00934449/step, 23.8414 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40815000 1895.8555 10532.0497 6833.9191 89.2281 -81409.2432 694.0036 0.0000 0.0000 24241.9493 -37122.2379 308.0698 -61364.1872 -36953.0410 309.8561 -98.0712 -67.3587 351170.7809 3.5370 3.2827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40815000 LDB: ============= START OF LOAD BALANCING ============== 19720.4 LDB: ============== END OF LOAD BALANCING =============== 19720.4 LDB: =============== DONE WITH MIGRATION ================ 19720.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19720.8 LDB: Largest compute 1140 load 0.040592 is 12.3% of average load 0.330720 LDB: Average compute 0.011234 is 3.4% of average load 0.330720 LDB: TIME 19720.8 LOAD: AVG 0.33072 MAX 0.356925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19720.8 LOAD: AVG 0.33072 MAX 0.356925 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19720.8 LOAD: AVG 0.33072 MAX 0.348472 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19720.8 LDB: =============== DONE WITH MIGRATION ================ 19720.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40815500 -219.522 101.817 -225.515 101.817 -187.974 37.2565 -225.515 37.2565 -326.27 GPRESSURE: 40815500 -179.273 91.7796 -99.5882 -13.3578 -220.938 -40.0471 -183.843 47.1226 -275.831 PRESSAVG: 40815500 -38.9782 9.51941 46.8227 9.51941 89.2717 -7.14857 46.8227 -7.14857 20.9727 GPRESSAVG: 40815500 -39.387 9.67956 45.1527 9.7527 86.7524 -8.1739 49.1015 -9.90149 20.9389 TIMING: 40815500 CPU: 19719.8, 0.00938642/step Wall: 19719.8, 0.00938642/step, 23.9471 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40815500 1897.3482 10351.9548 6950.9980 89.7177 -81803.7443 809.6127 0.0000 0.0000 24548.5416 -37155.5713 311.9661 -61704.1130 -36979.6471 309.3902 -244.5888 -225.3471 351070.0445 23.7554 22.7681 PRESSURE: 40816000 124.387 -283.238 106.868 -283.238 149.757 -112.332 106.868 -112.332 -4.96133 GPRESSURE: 40816000 186.587 -485.896 231.394 -146.115 93.0971 -95.3356 246.533 -194.303 57.2118 PRESSAVG: 40816000 43.7872 18.5969 7.41507 18.5969 -10.725 -6.11293 7.41507 -6.11293 -4.79903 GPRESSAVG: 40816000 44.3062 19.4631 5.43373 20.1596 -9.60706 -6.93239 8.13619 -5.37692 -4.35704 TIMING: 40816000 CPU: 19724.5, 0.00932996/step Wall: 19724.5, 0.00932996/step, 23.8018 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40816000 1903.5556 10360.9518 6848.4745 107.9048 -81683.6663 769.3258 0.0000 0.0000 24357.4693 -37335.9846 309.5379 -61693.4539 -37150.9877 309.5385 89.7279 112.2986 351415.9158 9.4210 10.1140 PRESSURE: 40816500 361.743 -152.061 96.2611 -152.061 -81.8187 -177.826 96.2611 -177.826 -312.714 GPRESSURE: 40816500 257.754 -253.73 176.04 -121.326 -98.1328 -187.283 -240.246 -319.64 -83.6673 PRESSAVG: 40816500 -49.9694 6.19834 34.7849 6.19834 -1.62858 -41.1962 34.7849 -41.1962 30.5864 GPRESSAVG: 40816500 -50.1988 6.76769 37.6611 8.02051 -1.83488 -39.4084 32.5277 -41.8901 30.1019 TIMING: 40816500 CPU: 19729.1, 0.00934425/step Wall: 19729.1, 0.00934425/step, 23.8369 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40816500 1891.0177 10251.3901 6890.4691 81.3933 -81788.6289 762.0538 0.0000 0.0000 24216.9103 -37695.3946 307.7516 -61912.3049 -37526.3678 308.3003 -10.9300 25.3181 350932.6037 -7.0038 -7.3106 LDB: ============= START OF LOAD BALANCING ============== 19735.3 LDB: ============== END OF LOAD BALANCING =============== 19735.3 LDB: =============== DONE WITH MIGRATION ================ 19735.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19735.7 LDB: Largest compute 732 load 0.042371 is 12.9% of average load 0.328640 LDB: Average compute 0.011196 is 3.4% of average load 0.328640 LDB: TIME 19735.7 LOAD: AVG 0.32864 MAX 0.356022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19735.7 LOAD: AVG 0.32864 MAX 0.356022 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19735.7 LOAD: AVG 0.32864 MAX 0.346506 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19735.7 LDB: =============== DONE WITH MIGRATION ================ 19735.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40817000 151.044 -335.881 122.702 -335.881 69.5202 -94.1171 122.702 -94.1171 629.505 GPRESSURE: 40817000 185.808 -384.594 88.647 -235.447 112.009 -17.4391 73.252 -14.5265 639.95 PRESSAVG: 40817000 -84.6087 -59.5934 -29.1851 -59.5934 40.7806 62.0604 -29.1851 62.0604 -4.14392 GPRESSAVG: 40817000 -84.8092 -58.8496 -30.6817 -59.6242 39.4611 60.505 -29.6198 61.4821 -3.3127 TIMING: 40817000 CPU: 19733.8, 0.00936304/step Wall: 19733.8, 0.00936304/step, 23.8835 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40817000 1877.2470 10343.2051 6870.1153 92.9876 -81775.0984 708.6506 0.0000 0.0000 24389.1683 -37493.7245 309.9407 -61882.8928 -37308.4645 307.7664 283.3564 312.5890 352319.0859 -15.9907 -16.2203 PRESSURE: 40817500 208.65 28.0857 -270.15 28.0857 67.8747 363.122 -270.15 363.122 265.586 GPRESSURE: 40817500 44.8507 201.681 -96.5793 5.69748 245.545 278.636 -74.9859 289.264 315.082 PRESSAVG: 40817500 -24.7198 3.20668 -26.581 3.20668 11.6251 20.4362 -26.581 20.4362 -18.5994 GPRESSAVG: 40817500 -24.1429 3.71828 -25.1071 3.30732 10.3967 20.8937 -27.0464 21.042 -19.7773 TIMING: 40817500 CPU: 19738.5, 0.00935146/step Wall: 19738.5, 0.00935146/step, 23.8527 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40817500 1899.1486 10527.7550 6897.0377 92.1471 -81511.2644 498.0945 0.0000 0.0000 24586.9833 -37010.0983 312.4546 -61597.0816 -36829.2845 309.6443 180.7035 201.8258 351320.2306 -10.5647 -11.1745 PRESSURE: 40818000 -193.155 -59.2659 -19.2944 -59.2659 -22.4466 180.054 -19.2944 180.054 -350.21 GPRESSURE: 40818000 -172.122 -126 25.8486 -82.6142 -78.3519 178.293 122.957 129.149 -213.615 PRESSAVG: 40818000 -28.1814 24.4837 37.5897 24.4837 48.2291 4.8121 37.5897 4.8121 -27.4378 GPRESSAVG: 40818000 -29.4382 21.7038 37.3006 26.1952 47.6251 4.56473 38.0017 4.30803 -28.1002 TIMING: 40818000 CPU: 19743.2, 0.00931852/step Wall: 19743.2, 0.00931852/step, 23.7674 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40818000 1925.5312 10308.0700 6862.0693 92.4269 -81449.7118 642.2766 0.0000 0.0000 24540.2448 -37079.0931 311.8606 -61619.3379 -36892.8994 310.2046 -188.6040 -154.6964 350630.5818 -2.4634 -3.3045 PRESSURE: 40818500 744.477 97.3115 -255.721 97.3115 146.489 15.995 -255.721 15.995 74.5738 GPRESSURE: 40818500 771.641 94.8621 -264.062 -203.004 98.9531 -46.2183 -174.914 -87.1692 143.469 PRESSAVG: 40818500 -18.4151 -23.7559 -22.2932 -23.7559 -18.4303 20.9297 -22.2932 20.9297 3.66887 GPRESSAVG: 40818500 -19.9496 -25.0786 -22.4913 -21.6906 -16.4151 19.9026 -20.431 22.6757 4.88025 TIMING: 40818500 CPU: 19747.8, 0.00935718/step Wall: 19747.8, 0.00935718/step, 23.8647 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40818500 1882.7179 10321.1012 6853.1355 78.9111 -81591.1170 762.6369 0.0000 0.0000 24451.2611 -37241.3533 310.7298 -61692.6145 -37049.5937 309.5432 321.8464 338.0209 349999.5678 -11.0588 -10.4948 LDB: ============= START OF LOAD BALANCING ============== 19750.3 LDB: ============== END OF LOAD BALANCING =============== 19750.3 LDB: =============== DONE WITH MIGRATION ================ 19750.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19750.7 LDB: Largest compute 3020 load 0.041578 is 12.7% of average load 0.328354 LDB: Average compute 0.011202 is 3.4% of average load 0.328354 LDB: TIME 19750.7 LOAD: AVG 0.328354 MAX 0.356063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19750.7 LOAD: AVG 0.328354 MAX 0.356063 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19750.7 LOAD: AVG 0.328354 MAX 0.346036 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19750.7 LDB: =============== DONE WITH MIGRATION ================ 19750.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40819000 -544.533 68.3521 -170.38 68.3521 61.8807 -188.636 -170.38 -188.636 -117.869 GPRESSURE: 40819000 -434.772 -60.8317 -274.825 160.813 31.5481 -292.586 -294.771 -29.7948 -183.034 PRESSAVG: 40819000 44.1508 -25.1518 15.6144 -25.1518 28.6491 -26.9518 15.6144 -26.9518 -8.94195 GPRESSAVG: 40819000 42.7891 -24.4741 15.1616 -26.3177 28.1103 -27.5407 12.8726 -28.7433 -10.2261 TIMING: 40819000 CPU: 19752.5, 0.00925166/step Wall: 19752.5, 0.00925166/step, 23.5943 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40819000 1963.1872 10327.8025 6899.2607 92.9817 -81287.7226 672.4237 0.0000 0.0000 24496.9904 -36835.0764 311.3109 -61332.0668 -36649.1302 310.1642 -200.1740 -195.4194 350871.5460 21.2860 20.2244 PRESSURE: 40819500 183.973 -302.11 -134.521 -302.11 -510.426 169.655 -134.521 169.655 -85.205 GPRESSURE: 40819500 142.504 -325.344 -226.426 -84.2944 -485.995 240.015 -57.7641 50.2252 -0.879933 PRESSAVG: 40819500 11.4058 -22.4835 -16.6965 -22.4835 12.955 -29.634 -16.6965 -29.634 -0.214792 GPRESSAVG: 40819500 10.6326 -22.6491 -16.9318 -25.0922 12.0783 -30.4972 -15.531 -30.3645 0.800381 TIMING: 40819500 CPU: 19757.1, 0.00929638/step Wall: 19757.1, 0.00929638/step, 23.7071 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40819500 1904.8003 10391.4002 6906.7444 94.7700 -81547.0568 621.5183 0.0000 0.0000 24420.8057 -37207.0179 310.3428 -61627.8236 -37044.0499 311.5832 -137.2193 -114.7903 350534.6732 8.0487 7.8371 WRITING COORDINATES TO DCD FILE AT STEP 40820000 WRITING COORDINATES TO RESTART FILE AT STEP 40820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40820000 -0.988853 132.866 -256.686 132.866 19.0988 234.21 -256.686 234.21 -35.0485 GPRESSURE: 40820000 117.86 189.995 -210.054 -34.5875 -65.4228 5.81558 -128.595 218.455 -109.423 PRESSAVG: 40820000 9.31446 9.24132 44.3418 9.24132 26.2599 -35.7833 44.3418 -35.7833 -4.94581 GPRESSAVG: 40820000 7.9377 9.2423 45.2984 9.87962 26.5879 -34.622 48.1289 -33.4419 -6.0133 TIMING: 40820000 CPU: 19761.8, 0.00935608/step Wall: 19761.8, 0.00935608/step, 23.858 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40820000 1865.0157 10330.0299 6856.9479 89.5792 -81552.7047 784.2082 0.0000 0.0000 24197.7770 -37429.1469 307.5085 -61626.9239 -37243.0307 308.9339 -5.6462 -18.9953 352141.2396 10.2095 9.5041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40820000 LDB: ============= START OF LOAD BALANCING ============== 19765.2 LDB: ============== END OF LOAD BALANCING =============== 19765.2 LDB: =============== DONE WITH MIGRATION ================ 19765.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19765.6 LDB: Largest compute 454 load 0.042860 is 13.0% of average load 0.329158 LDB: Average compute 0.011208 is 3.4% of average load 0.329158 LDB: TIME 19765.6 LOAD: AVG 0.329158 MAX 0.352648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19765.6 LOAD: AVG 0.329158 MAX 0.352648 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19765.6 LOAD: AVG 0.329158 MAX 0.346401 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19765.6 LDB: =============== DONE WITH MIGRATION ================ 19765.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40820500 338.006 -26.3714 56.8024 -26.3714 -448.454 31.6808 56.8024 31.6808 -450.392 GPRESSURE: 40820500 129.692 143.13 166.062 -67.1541 -252.581 35.014 69.8799 -103.23 -289.028 PRESSAVG: 40820500 55.0134 -27.7274 2.54571 -27.7274 -42.3914 -17.7044 2.54571 -17.7044 -13.0099 GPRESSAVG: 40820500 54.3539 -27.7113 2.48696 -25.7934 -39.3877 -16.4476 0.933743 -19.934 -15.8386 TIMING: 40820500 CPU: 19766.4, 0.00924997/step Wall: 19766.4, 0.00924997/step, 23.5861 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40820500 1900.3645 10380.0086 6854.1766 81.6467 -81204.6916 585.9065 0.0000 0.0000 24196.7629 -37205.8258 307.4956 -61402.5887 -37039.0664 308.4915 -186.9471 -137.3055 351599.3071 -0.1293 -0.2908 PRESSURE: 40821000 108.436 110.31 -106.656 110.31 -252.883 -271.825 -106.656 -271.825 -1066.3 GPRESSURE: 40821000 129.527 -42.2813 -193.959 153.574 -231.311 -210.514 -90.6315 -182.12 -1066.52 PRESSAVG: 40821000 -30.356 -24.9161 64.6424 -24.9161 -24.1687 -28.3066 64.6424 -28.3066 6.93939 GPRESSAVG: 40821000 -29.4878 -24.3758 64.8256 -24.1801 -27.0314 -29.0465 63.3154 -25.9067 7.36648 TIMING: 40821000 CPU: 19771, 0.00925995/step Wall: 19771, 0.00925995/step, 23.6103 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40821000 1951.8069 10334.8115 6881.4124 91.5984 -81437.7396 733.8680 0.0000 0.0000 24451.9192 -36992.3232 310.7382 -61444.2424 -36811.1980 309.3390 -403.5814 -389.4344 351045.2379 -15.8617 -16.3842 PRESSURE: 40821500 -554.914 -146.913 -338.817 -146.913 325.503 207.744 -338.817 207.744 116.668 GPRESSURE: 40821500 -419.013 -97.3672 -456.445 -110.694 370.682 221.735 -244.681 99.2279 38.9687 PRESSAVG: 40821500 -18.5698 12.3676 7.18314 12.3676 -16.2769 -16.0937 7.18314 -16.0937 4.24226 GPRESSAVG: 40821500 -17.5279 14.5412 7.07274 12.4416 -18.1704 -16.4036 9.50805 -16.245 3.33624 TIMING: 40821500 CPU: 19775.7, 0.00924118/step Wall: 19775.7, 0.00924118/step, 23.5612 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40821500 1926.6302 10377.8988 6858.4910 77.5072 -81409.3800 668.6809 0.0000 0.0000 24690.3239 -36809.8479 313.7678 -61500.1717 -36629.7661 311.5258 -37.5811 -3.1210 351353.4826 -10.2015 -10.7874 LDB: ============= START OF LOAD BALANCING ============== 19780 LDB: ============== END OF LOAD BALANCING =============== 19780 LDB: =============== DONE WITH MIGRATION ================ 19780 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19780.3 LDB: Largest compute 3083 load 0.047511 is 14.4% of average load 0.330097 LDB: Average compute 0.011249 is 3.4% of average load 0.330097 LDB: TIME 19780.3 LOAD: AVG 0.330097 MAX 0.356951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19780.3 LOAD: AVG 0.330097 MAX 0.356951 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19780.3 LOAD: AVG 0.330097 MAX 0.347925 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19780.4 LDB: =============== DONE WITH MIGRATION ================ 19780.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40822000 -544.51 -37.3835 237.945 -37.3835 -102.151 129.322 237.945 129.322 -5.35214 GPRESSURE: 40822000 -331.103 -204.834 331.944 126.355 -132.894 157.585 -30.9294 -131.446 -95.6676 PRESSAVG: 40822000 -22.2049 -9.17584 -4.80559 -9.17584 40.7685 12.1379 -4.80559 12.1379 23.5952 GPRESSAVG: 40822000 -23.5594 -8.25381 -5.71574 -7.46518 42.4144 11.9323 -6.68202 11.2959 22.4392 TIMING: 40822000 CPU: 19780.3, 0.0092654/step Wall: 19780.3, 0.0092654/step, 23.6216 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40822000 1904.3772 10364.3539 6874.6442 83.5243 -81342.7013 577.6312 0.0000 0.0000 24354.3152 -37183.8552 309.4978 -61538.1704 -37010.9473 310.8174 -217.3377 -186.5546 351373.3824 14.0529 13.7648 PRESSURE: 40822500 -252.427 126.155 -22.9965 126.155 -532.721 -108.941 -22.9965 -108.941 119.446 GPRESSURE: 40822500 -140.978 146.541 -110.783 103.678 -636.038 -211.056 140.262 -94.6859 187.874 PRESSAVG: 40822500 -25.1665 47.8299 12.6823 47.8299 -5.28729 12.7651 12.6823 12.7651 11.3153 GPRESSAVG: 40822500 -25.5547 48.0419 12.1761 47.4627 -6.75189 13.3034 12.5683 11.0443 11.8976 TIMING: 40822500 CPU: 19784.9, 0.00929715/step Wall: 19784.9, 0.00929715/step, 23.7013 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40822500 1872.2848 10271.6024 6913.5676 93.9385 -81265.1306 557.9059 0.0000 0.0000 24326.3745 -37229.4569 309.1427 -61555.8314 -37046.3394 308.9535 -221.9009 -196.3806 351040.4569 -6.3795 -6.8030 PRESSURE: 40823000 340.364 51.698 72.1078 51.698 152.143 297.767 72.1078 297.767 -13.858 GPRESSURE: 40823000 409.914 -38.8469 45.348 13.9536 75.9987 413.743 -4.01266 308.285 67.6615 PRESSAVG: 40823000 -35.0969 75.5317 27.6795 75.5317 6.01811 -1.80601 27.6795 -1.80601 -4.88912 GPRESSAVG: 40823000 -36.1193 74.6704 27.1247 76.0444 6.13775 -1.7011 28.6202 -0.980375 -2.84905 TIMING: 40823000 CPU: 19789.6, 0.00925636/step Wall: 19789.6, 0.00925635/step, 23.596 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40823000 1965.1649 10453.6055 6872.3370 85.1744 -81699.1524 900.2487 0.0000 0.0000 24370.3650 -37052.2570 309.7018 -61422.6220 -36870.3830 309.8590 159.5498 184.5248 351381.7798 -11.3226 -10.9435 LDB: ============= START OF LOAD BALANCING ============== 19794.8 LDB: ============== END OF LOAD BALANCING =============== 19794.8 LDB: =============== DONE WITH MIGRATION ================ 19794.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19795.2 LDB: Largest compute 3020 load 0.040882 is 12.4% of average load 0.329320 LDB: Average compute 0.011190 is 3.4% of average load 0.329320 LDB: TIME 19795.2 LOAD: AVG 0.32932 MAX 0.360986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19795.2 LOAD: AVG 0.32932 MAX 0.360986 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19795.2 LOAD: AVG 0.32932 MAX 0.346902 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19795.2 LDB: =============== DONE WITH MIGRATION ================ 19795.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40823500 6.55864 -167.336 237.625 -167.336 447.814 67.8335 237.625 67.8335 -163.349 GPRESSURE: 40823500 124.853 -94.6043 257.119 -166.156 442.327 242.215 48.0195 32.025 -153.459 PRESSAVG: 40823500 32.46 39.5778 -21.1877 39.5778 -21.8822 44.387 -21.1877 44.387 16.9276 GPRESSAVG: 40823500 33.9329 39.8501 -19.6569 40.112 -22.8269 44.7408 -21.3346 43.3972 17.3277 TIMING: 40823500 CPU: 19794.2, 0.00927243/step Wall: 19794.2, 0.00927243/step, 23.6357 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40823500 1862.3448 10488.2855 6833.7031 89.1767 -81190.2313 393.0086 0.0000 0.0000 24282.9499 -37240.7627 308.5909 -61523.7126 -37066.9350 309.1604 97.0078 137.9069 350131.8128 9.1685 9.4779 PRESSURE: 40824000 511.797 30.1141 51.2667 30.1141 193.198 14.8805 51.2667 14.8805 -270.861 GPRESSURE: 40824000 400.089 -51.7209 117.491 225.748 234.344 70.6747 42.924 -125.864 -203.847 PRESSAVG: 40824000 -1.0522 33.8667 -5.00726 33.8667 2.83668 62.8612 -5.00726 62.8612 9.44736 GPRESSAVG: 40824000 -1.35326 36.2319 -6.47974 35.0167 2.68542 62.2909 -5.87873 61.7443 9.86072 TIMING: 40824000 CPU: 19798.8, 0.00923873/step Wall: 19798.8, 0.00923873/step, 23.5485 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40824000 1890.4858 10331.9638 6866.5308 94.4134 -81192.3591 526.2241 0.0000 0.0000 24357.3988 -37125.3424 309.5370 -61482.7412 -36936.4316 307.9242 144.7112 143.5287 351148.5647 3.7439 3.7310 PRESSURE: 40824500 262.216 255.876 -232.068 255.876 -306.591 175.399 -232.068 175.399 -91.3283 GPRESSURE: 40824500 278.896 270.65 -138.053 78.104 -206.62 29.557 -271.285 177.619 -135.535 PRESSAVG: 40824500 48.2314 45.7378 -24.5492 45.7378 -56.4307 -2.95795 -24.5492 -2.95795 -18.798 GPRESSAVG: 40824500 48.4716 45.5809 -26.1607 45.1008 -56.2915 -3.62408 -26.9726 -1.36505 -18.6419 TIMING: 40824500 CPU: 19803.5, 0.00924449/step Wall: 19803.5, 0.00924449/step, 23.5619 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40824500 1877.7972 10500.0719 6854.0445 98.4859 -81232.1274 647.3337 0.0000 0.0000 24504.6962 -36749.6979 311.4089 -61254.3942 -36569.0160 309.8484 -45.2341 -21.0863 351958.3909 -8.9991 -8.8206 LDB: ============= START OF LOAD BALANCING ============== 19809.6 LDB: ============== END OF LOAD BALANCING =============== 19809.6 LDB: =============== DONE WITH MIGRATION ================ 19809.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19810 LDB: Largest compute 3083 load 0.046390 is 14.1% of average load 0.329088 LDB: Average compute 0.011200 is 3.4% of average load 0.329088 LDB: TIME 19810 LOAD: AVG 0.329088 MAX 0.356785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19810 LOAD: AVG 0.329088 MAX 0.356785 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19810 LOAD: AVG 0.329088 MAX 0.346262 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19810 LDB: =============== DONE WITH MIGRATION ================ 19810 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40825000 WRITING COORDINATES TO RESTART FILE AT STEP 40825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40825000 110.817 9.67862 286.14 9.67862 -391.494 -218.492 286.14 -218.492 30.2252 GPRESSURE: 40825000 110.003 10.4753 125.922 -51.1131 -389.75 -270.414 254.73 -286.27 96.8924 PRESSAVG: 40825000 23.8382 29.4723 -10.1731 29.4723 16.248 84.8704 -10.1731 84.8704 -15.0562 GPRESSAVG: 40825000 25.4084 28.8969 -9.74591 27.8923 17.2038 82.0395 -8.60238 87.044 -16.9386 TIMING: 40825000 CPU: 19808.1, 0.00927833/step Wall: 19808.1, 0.00927832/step, 23.6468 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40825000 1861.1969 10507.9279 6860.4443 92.0530 -81135.0496 606.2331 0.0000 0.0000 24406.2337 -36800.9606 310.1576 -61207.1942 -36623.3338 311.5305 -83.4839 -60.9516 352459.1680 8.3433 8.5579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40825000 PRESSURE: 40825500 -424.455 12.1715 -45.7627 12.1715 -245.546 273.553 -45.7627 273.553 -666.8 GPRESSURE: 40825500 -279.162 -129.307 -181.803 60.7115 -294.563 192.206 -83.5474 363.13 -718.359 PRESSAVG: 40825500 10.7374 23.7564 -30.4033 23.7564 -23.055 -18.3325 -30.4033 -18.3325 12.1393 GPRESSAVG: 40825500 11.7629 22.4427 -31.1107 22.2137 -23.011 -17.0718 -31.7217 -20.6365 12.5112 TIMING: 40825500 CPU: 19812.7, 0.00924744/step Wall: 19812.7, 0.00924744/step, 23.5668 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40825500 1955.7878 10674.5715 6840.0048 83.7980 -81445.4047 548.2178 0.0000 0.0000 24417.7171 -36925.3076 310.3035 -61343.0247 -36742.0692 310.9115 -445.6006 -430.6946 351850.6249 -0.0594 0.4211 PRESSURE: 40826000 -394.934 91.8652 -157.203 91.8652 -114.741 228.979 -157.203 228.979 -445.484 GPRESSURE: 40826000 -297.219 -37.0801 -60.5716 -54.4302 -113.904 132.467 -198.165 71.7802 -464.551 PRESSAVG: 40826000 9.3482 -32.4503 -19.3933 -32.4503 47.5289 58.0767 -19.3933 58.0767 -9.43002 GPRESSAVG: 40826000 9.31486 -31.1001 -20.7039 -33.6858 48.9263 58.0329 -19.0994 59.1018 -9.47772 TIMING: 40826000 CPU: 19817.4, 0.00935788/step Wall: 19817.4, 0.00935787/step, 23.847 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40826000 1880.3369 10468.8486 6917.1214 83.4224 -81420.6326 714.0778 0.0000 0.0000 24478.1061 -36878.7194 311.0710 -61356.8254 -36705.8451 310.4858 -318.3864 -291.8910 351469.4269 15.8157 16.2545 PRESSURE: 40826500 153.809 -91.444 -47.8411 -91.444 462.019 0.780244 -47.8411 0.780244 -14.2679 GPRESSURE: 40826500 233.605 -8.07409 -127.888 48.4412 383.237 -176.521 -107.075 169.167 -18.7195 PRESSAVG: 40826500 -50.0826 17.7667 9.91875 17.7667 35.5597 10.3135 9.91875 10.3135 10.4317 GPRESSAVG: 40826500 -51.6179 16.9781 10.8198 20.3478 35.1745 9.93201 8.87292 8.8735 8.5559 TIMING: 40826500 CPU: 19822.1, 0.00936407/step Wall: 19822.1, 0.00936407/step, 23.8615 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40826500 1911.6931 10544.4342 6883.3419 85.9145 -81256.0389 696.0621 0.0000 0.0000 24694.9270 -36439.6661 313.8263 -61134.5931 -36273.0353 311.4020 200.5200 199.3743 351868.4577 -1.3638 -2.6291 LDB: ============= START OF LOAD BALANCING ============== 19824.5 LDB: ============== END OF LOAD BALANCING =============== 19824.5 LDB: =============== DONE WITH MIGRATION ================ 19824.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19824.9 LDB: Largest compute 1140 load 0.040072 is 12.2% of average load 0.328408 LDB: Average compute 0.011195 is 3.4% of average load 0.328408 LDB: TIME 19824.9 LOAD: AVG 0.328408 MAX 0.351461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19824.9 LOAD: AVG 0.328408 MAX 0.351461 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19824.9 LOAD: AVG 0.328408 MAX 0.346187 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19824.9 LDB: =============== DONE WITH MIGRATION ================ 19824.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40827000 64.8215 -225.586 -11.054 -225.586 -144.003 110.95 -11.054 110.95 330.59 GPRESSURE: 40827000 76.6373 -177.932 -39.674 -188.766 6.69245 192.384 44.0554 91.0644 185.403 PRESSAVG: 40827000 10.3024 16.3233 -43.6763 16.3233 -26.6542 21.0577 -43.6763 21.0577 17.4651 GPRESSAVG: 40827000 11.1447 17.2698 -44.1858 14.0561 -27.0293 21.8849 -43.4766 22.3426 17.4463 TIMING: 40827000 CPU: 19826.7, 0.00933405/step Wall: 19826.7, 0.00933404/step, 23.7837 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40827000 1859.7730 10460.4654 6863.6648 83.7561 -81448.1969 863.4844 0.0000 0.0000 24550.7049 -36766.3483 311.9936 -61317.0532 -36580.0643 312.0636 83.8030 89.5777 352990.2296 0.3711 0.5206 PRESSURE: 40827500 -22.0994 -152.494 -119.659 -152.494 -292.091 101.703 -119.659 101.703 -497.198 GPRESSURE: 40827500 -31.5791 -145.963 -94.6599 -26.8803 -206.308 128.557 -186.182 45.2074 -451.398 PRESSAVG: 40827500 5.28722 -5.91397 -2.39714 -5.91397 -30.2681 -38.9982 -2.39714 -38.9982 20.6821 GPRESSAVG: 40827500 4.23578 -5.8725 -3.18441 -3.07789 -29.7022 -38.2043 -1.98642 -37.7512 20.1559 TIMING: 40827500 CPU: 19831.4, 0.00929083/step Wall: 19831.4, 0.00929083/step, 23.6723 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40827500 1892.4641 10377.1030 6836.0367 94.9799 -81213.4768 640.6072 0.0000 0.0000 24419.1954 -36953.0905 310.3223 -61372.2859 -36778.5341 310.5059 -270.4628 -229.7617 352108.0505 -1.4329 -1.7702 PRESSURE: 40828000 323.625 -36.3135 13.54 -36.3135 212.871 -494.825 13.54 -494.825 43.3402 GPRESSURE: 40828000 269.088 82.5062 185.133 5.08339 340.438 -256.349 39.177 -425.948 -43.6147 PRESSAVG: 40828000 139.767 -7.2688 51.4222 -7.2688 -64.7475 10.3014 51.4222 10.3014 -25.4853 GPRESSAVG: 40828000 139.29 -8.43892 52.282 -8.32878 -65.9137 9.91629 50.0888 10.5341 -25.9283 TIMING: 40828000 CPU: 19836.1, 0.00933137/step Wall: 19836.1, 0.00933137/step, 23.7743 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40828000 1902.2108 10374.3022 6876.6058 82.5699 -81695.9228 846.0857 0.0000 0.0000 24418.3135 -37195.8349 310.3111 -61614.1484 -37016.0866 309.5245 193.2785 188.6373 351655.5233 16.5115 15.8159 LDB: ============= START OF LOAD BALANCING ============== 19839.5 LDB: ============== END OF LOAD BALANCING =============== 19839.5 LDB: =============== DONE WITH MIGRATION ================ 19839.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19839.8 LDB: Largest compute 3083 load 0.040394 is 12.2% of average load 0.330124 LDB: Average compute 0.011240 is 3.4% of average load 0.330124 LDB: TIME 19839.8 LOAD: AVG 0.330124 MAX 0.358356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19839.8 LOAD: AVG 0.330124 MAX 0.358356 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19839.8 LOAD: AVG 0.330124 MAX 0.348068 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19839.8 LDB: =============== DONE WITH MIGRATION ================ 19839.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40828500 -590.965 -154.237 -74.074 -154.237 753.956 -50.7258 -74.074 -50.7258 549.722 GPRESSURE: 40828500 -450.978 -136.627 -68.6116 -194.582 669.962 -4.32369 89.4597 -24.1518 581.397 PRESSAVG: 40828500 -11.9864 59.3812 30.6491 59.3812 -11.3723 -32.9164 30.6491 -32.9164 2.2263 GPRESSAVG: 40828500 -9.88379 60.0014 30.5366 58.7544 -13.5117 -31.8704 28.4278 -33.0802 1.74199 TIMING: 40828500 CPU: 19840.7, 0.00929698/step Wall: 19840.7, 0.00929698/step, 23.6854 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40828500 1904.9968 10518.0143 6885.1009 96.4632 -81622.3773 832.8336 0.0000 0.0000 24142.3547 -37242.6138 306.8042 -61384.9686 -37073.2037 309.2345 237.5708 266.7936 351550.6193 -7.0441 -7.2178 PRESSURE: 40829000 469.169 50.347 107.33 50.347 627.318 -147.383 107.33 -147.383 -24.8903 GPRESSURE: 40829000 602.954 134.794 125.134 84.375 562.139 -171.813 190.982 -241.637 -45.9568 PRESSAVG: 40829000 15.312 -12.5077 23.9076 -12.5077 25.0407 18.1505 23.9076 18.1505 17.4642 GPRESSAVG: 40829000 15.7207 -11.0369 25.2758 -12.0426 25.5359 18.6283 25.701 18.6511 17.9387 TIMING: 40829000 CPU: 19845.4, 0.00932092/step Wall: 19845.4, 0.00932091/step, 23.745 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40829000 1888.4921 10504.5329 6914.5841 101.2476 -81434.3899 690.3859 0.0000 0.0000 24352.7156 -36982.4316 309.4775 -61335.1473 -36802.5041 310.1839 357.1989 373.0456 350961.4902 19.2723 19.7318 PRESSURE: 40829500 559.636 -102.745 257.926 -102.745 180.22 -48.7311 257.926 -48.7311 561.891 GPRESSURE: 40829500 661.848 -173.956 -22.2493 -237.997 213.067 111.196 143.164 -88.5385 450.069 PRESSAVG: 40829500 -13.9102 15.3254 -25.3861 15.3254 -17.6972 -11.1546 -25.3861 -11.1546 -7.63199 GPRESSAVG: 40829500 -12.764 15.9676 -25.5544 16.8506 -16.978 -10.6493 -26.0559 -12.5137 -7.90889 TIMING: 40829500 CPU: 19850, 0.00932597/step Wall: 19850, 0.00932597/step, 23.7566 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40829500 1871.0111 10440.4497 6865.5992 86.3985 -81296.9635 802.1616 0.0000 0.0000 24444.7381 -36786.6052 310.6469 -61231.3433 -36597.3959 309.6251 433.9155 441.6611 351630.0162 -13.0798 -12.5503 LDB: ============= START OF LOAD BALANCING ============== 19854.3 LDB: ============== END OF LOAD BALANCING =============== 19854.3 LDB: =============== DONE WITH MIGRATION ================ 19854.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19854.7 LDB: Largest compute 3320 load 0.042734 is 13.0% of average load 0.328800 LDB: Average compute 0.011192 is 3.4% of average load 0.328800 LDB: TIME 19854.7 LOAD: AVG 0.3288 MAX 0.348574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19854.7 LOAD: AVG 0.3288 MAX 0.348574 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19854.7 LOAD: AVG 0.3288 MAX 0.346409 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19854.7 LDB: =============== DONE WITH MIGRATION ================ 19854.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40830000 WRITING COORDINATES TO RESTART FILE AT STEP 40830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40830000 -142.048 239.751 -397.675 239.751 -149.434 -252.922 -397.675 -252.922 -494.695 GPRESSURE: 40830000 -152.326 247.912 -509.793 271.23 -182.91 -289.007 -371.862 92.7523 -402.124 PRESSAVG: 40830000 -18.6084 -30.0821 20.8655 -30.0821 9.147 -45.4777 20.8655 -45.4777 0.930377 GPRESSAVG: 40830000 -18.1494 -31.5383 19.9582 -31.8221 10.9007 -44.9903 19.5119 -45.6846 1.02786 TIMING: 40830000 CPU: 19854.7, 0.0093221/step Wall: 19854.7, 0.0093221/step, 23.7454 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40830000 1889.9126 10481.6934 6922.2335 96.6399 -81185.4192 512.1457 0.0000 0.0000 24549.5322 -36733.2620 311.9786 -61282.7942 -36558.1643 310.4188 -262.0591 -245.7867 351361.5449 -2.8437 -2.0736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40830000 PRESSURE: 40830500 -265.486 293.455 163.463 293.455 57.6283 102.075 163.463 102.075 -42.1176 GPRESSURE: 40830500 -141.6 177.673 318.352 314.516 96.4137 154.445 73.5405 115.207 -112.682 PRESSAVG: 40830500 26.3374 26.655 24.8519 26.655 -13.0492 10.7267 24.8519 10.7267 24.9821 GPRESSAVG: 40830500 24.7638 26.2309 24.1121 28.1634 -11.0998 11.2834 25.499 11.2755 24.3985 TIMING: 40830500 CPU: 19859.4, 0.00941312/step Wall: 19859.4, 0.00941312/step, 23.976 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40830500 1916.5588 10507.6754 6883.5905 84.7607 -81403.7047 632.6788 0.0000 0.0000 24513.7374 -36864.7032 311.5238 -61378.4406 -36687.0848 311.0056 -83.3252 -52.6229 350409.2889 12.7567 12.6875 PRESSURE: 40831000 -443.546 209.527 -319.521 209.527 -16.1244 122.621 -319.521 122.621 -808.042 GPRESSURE: 40831000 -486.401 106.511 -362.884 340.023 43.1732 17.3471 -288.234 73.6141 -716.614 PRESSAVG: 40831000 29.4891 13.493 -9.50637 13.493 -25.7816 1.33724 -9.50637 1.33724 -10.674 GPRESSAVG: 40831000 30.2188 15.1357 -9.7936 12.9602 -24.2881 3.71367 -7.84407 2.08381 -10.6157 TIMING: 40831000 CPU: 19864, 0.00926246/step Wall: 19864, 0.00926246/step, 23.591 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40831000 1888.2835 10498.1993 6868.3023 95.2379 -81617.2393 811.8554 0.0000 0.0000 24604.5541 -36850.8069 312.6779 -61455.3610 -36672.7443 311.0107 -422.5706 -386.6138 351962.8323 -2.3222 -1.5617 LDB: ============= START OF LOAD BALANCING ============== 19869.3 LDB: ============== END OF LOAD BALANCING =============== 19869.3 LDB: =============== DONE WITH MIGRATION ================ 19869.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19869.6 LDB: Largest compute 1140 load 0.041036 is 12.5% of average load 0.328754 LDB: Average compute 0.011211 is 3.4% of average load 0.328754 LDB: TIME 19869.6 LOAD: AVG 0.328754 MAX 0.356863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19869.6 LOAD: AVG 0.328754 MAX 0.356863 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19869.7 LOAD: AVG 0.328754 MAX 0.346217 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19869.7 LDB: =============== DONE WITH MIGRATION ================ 19869.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40831500 468.898 130.668 176.774 130.668 99.4517 -163.131 176.774 -163.131 726.788 GPRESSURE: 40831500 473.293 -18.0539 278.966 204.137 363.745 -57.6851 165.417 -316.742 488.537 PRESSAVG: 40831500 39.9488 -3.85945 37.5165 -3.85945 -52.1015 50.7209 37.5165 50.7209 -6.99441 GPRESSAVG: 40831500 41.0524 -4.80294 38.3587 -4.98636 -52.338 51.7002 37.8482 50.5413 -7.3311 TIMING: 40831500 CPU: 19868.7, 0.00931361/step Wall: 19868.7, 0.00931361/step, 23.7199 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40831500 1918.0412 10330.4743 6878.6366 86.5576 -81412.5928 663.2095 0.0000 0.0000 24497.5299 -37038.1436 311.3178 -61535.6735 -36859.3367 310.2103 431.7126 441.8585 350243.0920 -6.3824 -6.2055 PRESSURE: 40832000 372.457 303.385 25.7053 303.385 -242.885 -232.378 25.7053 -232.378 104.417 GPRESSURE: 40832000 359.894 411.811 -62.7644 236.613 -137.099 -291.487 -46.9169 -331.216 78.5408 PRESSAVG: 40832000 29.9727 -20.8347 25.4441 -20.8347 -28.1695 -42.5854 25.4441 -42.5854 1.16131 GPRESSAVG: 40832000 29.6276 -21.299 26.646 -20.5705 -27.5764 -42.504 24.586 -42.7689 1.4837 TIMING: 40832000 CPU: 19873.3, 0.00931918/step Wall: 19873.3, 0.00931917/step, 23.7328 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40832000 1862.1223 10403.5649 6922.1028 98.3004 -81321.8425 542.7898 0.0000 0.0000 24529.9276 -36963.0347 311.7295 -61492.9623 -36775.9966 309.3590 77.9962 100.4454 349989.7282 0.9882 1.1783 PRESSURE: 40832500 84.0557 -225.901 -117.09 -225.901 829.163 -191.127 -117.09 -191.127 393.172 GPRESSURE: 40832500 210.834 -306.878 -114.616 -251.628 745.58 -214.504 27.8465 -22.5718 401.899 PRESSAVG: 40832500 12.458 -46.4904 2.59714 -46.4904 -11.4203 -2.47009 2.59714 -2.47009 11.0708 GPRESSAVG: 40832500 11.7439 -45.8051 0.460676 -45.8078 -12.115 -3.64763 4.15146 -2.71338 10.2334 TIMING: 40832500 CPU: 19878, 0.00935206/step Wall: 19878, 0.00935206/step, 23.8153 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40832500 1861.9197 10510.9282 6940.7254 92.2768 -81342.7871 743.9719 0.0000 0.0000 24461.9856 -36730.9795 310.8661 -61192.9651 -36551.1302 311.4071 435.4634 452.7710 351096.8543 4.0361 3.2874 LDB: ============= START OF LOAD BALANCING ============== 19884.2 LDB: ============== END OF LOAD BALANCING =============== 19884.2 LDB: =============== DONE WITH MIGRATION ================ 19884.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19884.6 LDB: Largest compute 1404 load 0.041937 is 12.7% of average load 0.329602 LDB: Average compute 0.011217 is 3.4% of average load 0.329602 LDB: TIME 19884.6 LOAD: AVG 0.329602 MAX 0.354464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19884.6 LOAD: AVG 0.329602 MAX 0.354464 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19884.6 LOAD: AVG 0.329602 MAX 0.347499 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19884.6 LDB: =============== DONE WITH MIGRATION ================ 19884.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40833000 -246.103 484.62 390.951 484.62 -278.702 -59.3887 390.951 -59.3887 -123.684 GPRESSURE: 40833000 -296.721 449.572 235.996 431.341 -227.719 -31.4575 355.359 29.0395 -72.7012 PRESSAVG: 40833000 37.0659 27.9605 17.4265 27.9605 -40.6353 -11.5795 17.4265 -11.5795 -22.3684 GPRESSAVG: 40833000 39.8026 26.4429 17.0477 27.7571 -42.2103 -9.90982 19.3175 -8.5492 -23.5258 TIMING: 40833000 CPU: 19882.7, 0.00934707/step Wall: 19882.7, 0.00934707/step, 23.8013 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40833000 1902.1259 10543.0667 6967.0354 84.8025 -81537.6862 698.2742 0.0000 0.0000 24528.2104 -36814.1711 311.7077 -61342.3814 -36632.7313 311.7533 -216.1632 -199.0469 350617.3487 -8.6459 -8.6445 PRESSURE: 40833500 183.604 166.415 75.173 166.415 200.012 221.191 75.173 221.191 -128.639 GPRESSURE: 40833500 188.452 133.999 64.0079 -91.4089 89.1608 247.944 -5.19253 72.9427 21.0426 PRESSAVG: 40833500 27.6263 -35.4108 29.9454 -35.4108 19.5523 -78.1045 29.9454 -78.1045 10.1611 GPRESSAVG: 40833500 27.2863 -35.3121 30.4952 -36.1941 19.508 -82.7485 29.0196 -77.3655 10.283 TIMING: 40833500 CPU: 19887.3, 0.00931066/step Wall: 19887.3, 0.00931066/step, 23.7073 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40833500 1838.0213 10428.6137 6945.9997 105.1722 -81572.3630 677.2005 0.0000 0.0000 24454.6566 -37122.6991 310.7730 -61577.3557 -36935.0771 310.7826 84.9923 99.5519 349145.7405 19.1132 19.0258 PRESSURE: 40834000 460.434 214.102 -58.5893 214.102 466.867 -201.647 -58.5893 -201.647 275.83 GPRESSURE: 40834000 315.1 85.5526 12.6619 38.7641 430.187 -185.799 24.4905 -190.585 389.24 PRESSAVG: 40834000 7.41725 12.2847 -0.6275 12.2847 17.311 -36.3887 -0.6275 -36.3887 -4.71884 GPRESSAVG: 40834000 7.93469 12.0561 -1.16499 12.5232 18.1214 -36.0754 0.665036 -36.5113 -5.11203 TIMING: 40834000 CPU: 19892, 0.00931565/step Wall: 19892, 0.00931565/step, 23.7187 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40834000 1908.2856 10441.8269 6897.6493 80.6722 -81878.1793 963.3839 0.0000 0.0000 24285.9106 -37300.4508 308.6285 -61586.3613 -37117.4574 309.8651 401.0434 378.1754 350713.4150 6.6698 6.9813 PRESSURE: 40834500 -43.4811 -248.834 -134.166 -248.834 104.054 -211.022 -134.166 -211.022 364.07 GPRESSURE: 40834500 54.0164 -226.001 -82.7489 -229.385 123.548 -50.4126 -260.529 -201.269 290.156 PRESSAVG: 40834500 5.99507 -51.7325 -52.9461 -51.7325 -31.4843 20.8646 -52.9461 20.8646 -11.8768 GPRESSAVG: 40834500 8.27701 -53.641 -53.6527 -50.5434 -30.1576 21.3105 -50.4037 21.7444 -12.7778 TIMING: 40834500 CPU: 19896.6, 0.00926979/step Wall: 19896.6, 0.00926979/step, 23.6006 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40834500 1935.0526 10408.6771 6887.2360 94.7491 -81500.7287 784.0532 0.0000 0.0000 24283.9598 -37107.0008 308.6037 -61390.9607 -36940.0945 309.8845 141.5478 155.9068 350053.9395 -12.4553 -11.5528 LDB: ============= START OF LOAD BALANCING ============== 19899.1 LDB: ============== END OF LOAD BALANCING =============== 19899.1 LDB: =============== DONE WITH MIGRATION ================ 19899.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19899.5 LDB: Largest compute 732 load 0.042892 is 13.0% of average load 0.329753 LDB: Average compute 0.011236 is 3.4% of average load 0.329753 LDB: TIME 19899.5 LOAD: AVG 0.329753 MAX 0.353204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19899.5 LOAD: AVG 0.329753 MAX 0.353204 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19899.5 LOAD: AVG 0.329753 MAX 0.347305 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19899.5 LDB: =============== DONE WITH MIGRATION ================ 19899.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40835000 WRITING COORDINATES TO RESTART FILE AT STEP 40835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40835000 -525.335 -165.192 132.176 -165.192 206.785 121.786 132.176 121.786 398.326 GPRESSURE: 40835000 -286.065 -159.036 31.3448 -269.076 62.517 70.7377 -21.1986 18.4762 309.25 PRESSAVG: 40835000 16.4193 13.2285 4.42041 13.2285 -67.7683 40.4881 4.42041 40.4881 -10.8745 GPRESSAVG: 40835000 14.7071 15.1267 4.92631 12.4421 -68.0182 38.7981 3.82958 38.4344 -10.9644 TIMING: 40835000 CPU: 19901.3, 0.00931582/step Wall: 19901.3, 0.00931582/step, 23.7165 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40835000 1984.7138 10449.4783 6938.0538 90.8941 -81471.8926 706.3176 0.0000 0.0000 24260.0865 -37042.3486 308.3003 -61302.4350 -36874.5550 310.8283 26.5919 28.5674 350590.4742 -20.7412 -21.4252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40835000 PRESSURE: 40835500 -48.5812 -58.7963 536.135 -58.7963 -23.9217 47.5777 536.135 47.5777 -295.184 GPRESSURE: 40835500 53.6819 102.235 535.565 -213.654 -58.3496 12.4723 579.454 -91.5021 -289.601 PRESSAVG: 40835500 -9.68999 -10.1131 -90.1768 -10.1131 -21.5125 19.0264 -90.1768 19.0264 10.4548 GPRESSAVG: 40835500 -7.68521 -10.6589 -89.1647 -8.8038 -22.6523 18.0183 -90.5114 20.1414 11.7313 TIMING: 40835500 CPU: 19905.9, 0.00926654/step Wall: 19905.9, 0.00926654/step, 23.5898 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40835500 1952.4702 10548.5725 6906.9670 97.5609 -81456.1444 610.4615 0.0000 0.0000 24223.0617 -37117.0505 307.8298 -61340.1122 -36938.8028 310.4330 -122.5622 -98.0896 351011.2778 -6.9159 -6.2021 PRESSURE: 40836000 491.738 125.836 215.965 125.836 310.307 17.9597 215.965 17.9597 144.078 GPRESSURE: 40836000 433.928 191.039 210.557 199.036 413.405 112.683 157.667 -153.981 127.178 PRESSAVG: 40836000 -37.6251 -36.3578 22.4277 -36.3578 57.6684 4.83198 22.4277 4.83198 -15.2478 GPRESSAVG: 40836000 -34.9378 -33.896 20.4592 -35.9324 59.6268 3.88513 22.9383 3.93464 -14.493 TIMING: 40836000 CPU: 19910.6, 0.00926553/step Wall: 19910.6, 0.00926553/step, 23.5859 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40836000 1910.9157 10462.7016 6922.8899 90.9483 -81675.8936 848.4127 0.0000 0.0000 24309.5170 -37130.5083 308.9285 -61440.0253 -36962.0897 310.0175 315.3743 324.8371 351100.8669 1.5985 3.3987 LDB: ============= START OF LOAD BALANCING ============== 19914 LDB: ============== END OF LOAD BALANCING =============== 19914 LDB: =============== DONE WITH MIGRATION ================ 19914 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19914.3 LDB: Largest compute 1140 load 0.040145 is 12.2% of average load 0.328637 LDB: Average compute 0.011233 is 3.4% of average load 0.328637 LDB: TIME 19914.3 LOAD: AVG 0.328637 MAX 0.36407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19914.3 LOAD: AVG 0.328637 MAX 0.36407 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19914.3 LOAD: AVG 0.328637 MAX 0.346396 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19914.3 LDB: =============== DONE WITH MIGRATION ================ 19914.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40836500 -57.0407 -110.714 -415.137 -110.714 290.418 -259.581 -415.137 -259.581 661.921 GPRESSURE: 40836500 39.9409 -60.5809 -301.077 -52.8551 201.653 -291.538 -440.77 -249.441 751.356 PRESSAVG: 40836500 45.7976 4.97359 -6.47894 4.97359 -39.4111 -3.53016 -6.47894 -3.53016 -4.59546 GPRESSAVG: 40836500 46.8831 3.07375 -4.44781 2.71153 -39.2536 -3.28914 -7.71671 -4.27186 -5.85164 TIMING: 40836500 CPU: 19915.2, 0.0093127/step Wall: 19915.2, 0.0093127/step, 23.7047 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40836500 1913.0923 10444.0663 6899.6410 93.8162 -81719.4760 768.4055 0.0000 0.0000 24737.5742 -36862.8805 314.3683 -61600.4547 -36688.2579 310.3358 298.4327 330.9835 349531.3774 0.5970 0.5926 PRESSURE: 40837000 109.115 -231.714 -107.504 -231.714 363.58 16.2176 -107.504 16.2176 214.355 GPRESSURE: 40837000 173.824 -157.892 -127.538 -127.926 354.771 93.2432 5.87996 -45.9137 169.649 PRESSAVG: 40837000 10.5009 -46.5624 41.628 -46.5624 35.9335 36.1732 41.628 36.1732 -30.0332 GPRESSAVG: 40837000 9.94743 -45.9932 40.8319 -45.3909 34.7127 38.6718 43.6908 32.4865 -30.6593 TIMING: 40837000 CPU: 19919.9, 0.00933183/step Wall: 19919.9, 0.00933183/step, 23.7521 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40837000 1898.5120 10482.1838 6887.1885 91.5750 -81585.8748 585.0653 0.0000 0.0000 24557.2892 -37084.0610 312.0772 -61641.3501 -36905.8074 311.5572 229.0165 232.7478 349491.3060 5.4671 4.6670 PRESSURE: 40837500 -386.135 -211.911 125.951 -211.911 339.291 -97.6521 125.951 -97.6521 66.7389 GPRESSURE: 40837500 -350.697 -272.317 143.054 -84.583 296.85 -215 94.0943 22.0908 97.5215 PRESSAVG: 40837500 -0.33133 14.8519 32.775 14.8519 -25.0412 64.658 32.775 64.658 -15.5701 GPRESSAVG: 40837500 1.70986 14.5786 32.552 13.8781 -23.3542 64.8976 33.7862 65.5181 -15.0426 TIMING: 40837500 CPU: 19924.6, 0.00941973/step Wall: 19924.6, 0.00941973/step, 23.9745 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40837500 1835.4701 10502.0681 6845.0569 103.2914 -81618.5048 610.3458 0.0000 0.0000 24440.5389 -37281.7337 310.5935 -61722.2726 -37102.8202 310.0434 6.6317 14.5582 349127.8595 -13.6475 -12.2290 LDB: ============= START OF LOAD BALANCING ============== 19928.9 LDB: ============== END OF LOAD BALANCING =============== 19928.9 LDB: =============== DONE WITH MIGRATION ================ 19928.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19929.3 LDB: Largest compute 3083 load 0.043369 is 13.2% of average load 0.329170 LDB: Average compute 0.011261 is 3.4% of average load 0.329170 LDB: TIME 19929.3 LOAD: AVG 0.32917 MAX 0.355342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19929.3 LOAD: AVG 0.32917 MAX 0.355342 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19929.3 LOAD: AVG 0.32917 MAX 0.347004 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19929.3 LDB: =============== DONE WITH MIGRATION ================ 19929.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40838000 -318.628 168.003 51.6203 168.003 -28.4671 87.1747 51.6203 87.1747 164.455 GPRESSURE: 40838000 -246.936 17.8366 -30.9719 -71.7008 -106.063 48.6075 93.6849 81.7494 217.88 PRESSAVG: 40838000 28.2782 -35.5499 39.5151 -35.5499 1.2797 11.7309 39.5151 11.7309 16.2545 GPRESSAVG: 40838000 25.9008 -34.3954 38.4535 -38.5192 1.32897 11.2186 39.4677 14.054 16.9729 TIMING: 40838000 CPU: 19929.3, 0.00933375/step Wall: 19929.3, 0.00933375/step, 23.7544 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40838000 1922.3812 10467.5858 6855.1209 84.9928 -81473.7559 566.0514 0.0000 0.0000 24247.3845 -37330.2392 308.1389 -61577.6237 -37166.7388 309.8608 -60.8799 -45.0394 349920.8347 15.2708 14.7342 PRESSURE: 40838500 84.9863 -50.7658 563.5 -50.7658 -76.0017 -138.548 563.5 -138.548 -277.165 GPRESSURE: 40838500 178.974 30.9658 460.362 -80.5495 -67.0657 -273.199 611.467 -79.7504 -370.125 PRESSAVG: 40838500 -28.9514 -58.1801 17.4737 -58.1801 0.286543 -25.6439 17.4737 -25.6439 19.5556 GPRESSAVG: 40838500 -29.1405 -56.6453 16.5998 -57.4284 0.418483 -24.724 18.7912 -26.4298 18.1824 TIMING: 40838500 CPU: 19933.9, 0.00935569/step Wall: 19933.9, 0.00935569/step, 23.8089 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40838500 1929.8670 10497.7814 6806.4699 84.9791 -81506.4081 599.8386 0.0000 0.0000 24145.4914 -37441.9806 306.8440 -61587.4721 -37266.5896 308.7956 -89.3933 -86.0723 349734.2862 -3.0364 -3.5132 PRESSURE: 40839000 96.2786 -201.383 -127.87 -201.383 -28.7461 -28.1528 -127.87 -28.1528 384.181 GPRESSURE: 40839000 44.047 -203.13 -275.58 -76.9254 0.587509 32.745 -108.513 -10.5462 500.686 PRESSAVG: 40839000 17.4652 1.87479 16.6531 1.87479 -27.5362 36.065 16.6531 36.065 -4.80698 GPRESSAVG: 40839000 17.9998 1.4371 16.2278 1.2148 -26.9602 36.2897 16.4866 34.994 -4.61656 TIMING: 40839000 CPU: 19938.6, 0.00939676/step Wall: 19938.6, 0.00939676/step, 23.9121 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40839000 1899.8819 10540.5229 6864.1100 80.8172 -81792.3692 730.6422 0.0000 0.0000 24395.4722 -37280.9228 310.0208 -61676.3950 -37104.0944 310.4443 150.5712 181.7734 350675.7632 -4.9593 -4.5256 LDB: ============= START OF LOAD BALANCING ============== 19943.9 LDB: ============== END OF LOAD BALANCING =============== 19943.9 LDB: =============== DONE WITH MIGRATION ================ 19943.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19944.3 LDB: Largest compute 3380 load 0.040330 is 12.3% of average load 0.328862 LDB: Average compute 0.011255 is 3.4% of average load 0.328862 LDB: TIME 19944.3 LOAD: AVG 0.328862 MAX 0.357472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19944.3 LOAD: AVG 0.328862 MAX 0.357472 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19944.3 LOAD: AVG 0.328862 MAX 0.346479 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19944.3 LDB: =============== DONE WITH MIGRATION ================ 19944.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40839500 221.689 30.4582 98.4131 30.4582 3.46046 293.869 98.4131 293.869 469.404 GPRESSURE: 40839500 165.87 -130.596 -8.57524 28.9167 94.5487 208.031 2.56394 532.971 503.699 PRESSAVG: 40839500 -75.812 -101.377 19.6616 -101.377 63.7156 -50.7515 19.6616 -50.7515 35.94 GPRESSAVG: 40839500 -74.1859 -102.3 18.0191 -101.394 63.1821 -50.7283 20.2883 -49.262 35.3685 TIMING: 40839500 CPU: 19943.4, 0.00941785/step Wall: 19943.4, 0.00941785/step, 23.9645 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40839500 1900.8301 10425.9988 6916.1401 87.1459 -81642.2757 708.1981 0.0000 0.0000 24372.2222 -37231.7404 309.7254 -61603.9627 -37056.7321 310.4201 231.5179 254.7059 349272.2274 7.9479 8.1216 WRITING COORDINATES TO DCD FILE AT STEP 40840000 WRITING COORDINATES TO RESTART FILE AT STEP 40840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40840000 -255.082 -212.065 -149.944 -212.065 -287.631 57.4649 -149.944 57.4649 -688.835 GPRESSURE: 40840000 -252.803 -204.589 -35.7579 -317.104 -318.093 -59.375 -143.817 87.3347 -669.828 PRESSAVG: 40840000 25.6704 -45.8947 -19.2775 -45.8947 61.0334 -48.0861 -19.2775 -48.0861 39.641 GPRESSAVG: 40840000 25.2865 -45.1919 -20.3196 -44.8935 60.8232 -45.756 -17.9622 -50.4699 40.7668 TIMING: 40840000 CPU: 19948.1, 0.00945111/step Wall: 19948.1, 0.00945111/step, 24.0478 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40840000 1968.2216 10284.5662 6883.0823 95.8283 -81241.6242 440.7210 0.0000 0.0000 24599.7967 -36969.4082 312.6174 -61569.2049 -36785.9479 310.8227 -410.5162 -413.5749 350192.5127 42.1149 42.2922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40840000 PRESSURE: 40840500 444.251 -352.951 149.129 -352.951 -4.15395 -279.844 149.129 -279.844 212.989 GPRESSURE: 40840500 542.398 -243.61 271.672 -408.012 -112.173 -234.178 131.523 -217.853 329.862 PRESSAVG: 40840500 -36.5598 -65.9174 23.3099 -65.9174 43.8337 -35.5774 23.3099 -35.5774 -34.2464 GPRESSAVG: 40840500 -37.712 -65.3458 24.5616 -66.4323 46.0559 -35.9463 23.013 -36.1772 -32.7134 TIMING: 40840500 CPU: 19952.7, 0.00927034/step Wall: 19952.7, 0.00927034/step, 23.5866 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40840500 1932.4909 10433.4670 6882.0505 100.4788 -81503.6128 721.3914 0.0000 0.0000 24499.7400 -36933.9942 311.3459 -61433.7342 -36752.5510 310.7789 217.6953 253.3621 349764.7705 -8.9908 -8.1232 LDB: ============= START OF LOAD BALANCING ============== 19958.9 LDB: ============== END OF LOAD BALANCING =============== 19958.9 LDB: =============== DONE WITH MIGRATION ================ 19958.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19959.3 LDB: Largest compute 1316 load 0.041276 is 12.5% of average load 0.329917 LDB: Average compute 0.011255 is 3.4% of average load 0.329917 LDB: TIME 19959.3 LOAD: AVG 0.329917 MAX 0.356531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19959.3 LOAD: AVG 0.329917 MAX 0.356531 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19959.3 LOAD: AVG 0.329917 MAX 0.347639 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19959.3 LDB: =============== DONE WITH MIGRATION ================ 19959.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40841000 -149.637 -224.711 167.023 -224.711 162.755 174.05 167.023 174.05 158.026 GPRESSURE: 40841000 -4.48227 -216.553 250.096 -171.922 58.6167 127.72 30.0519 120.57 184.436 PRESSAVG: 40841000 -22.2249 -10.5842 -1.02686 -10.5842 10.2146 9.78874 -1.02686 9.78874 -8.78297 GPRESSAVG: 40841000 -21.5996 -8.95505 -0.0981999 -9.5821 7.9181 10.9954 -0.0172759 7.75804 -8.74682 TIMING: 40841000 CPU: 19957.4, 0.00935496/step Wall: 19957.4, 0.00935496/step, 23.8006 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40841000 1890.6579 10584.1436 6904.3282 82.4302 -81767.4472 709.6888 0.0000 0.0000 24358.2714 -37237.9271 309.5481 -61596.1985 -37059.6164 311.1191 57.0481 79.5233 349980.8174 -6.9311 -7.4761 PRESSURE: 40841500 20.9944 -287.51 -100.956 -287.51 -606.286 -257.037 -100.956 -257.037 217.133 GPRESSURE: 40841500 -15.3464 -126.078 -16.2999 -253.566 -579.055 -195.997 -168.833 -181.102 316.011 PRESSAVG: 40841500 -0.0869702 -15.8875 0.834623 -15.8875 1.35089 -40.4758 0.834623 -40.4758 18.3994 GPRESSAVG: 40841500 -0.161694 -15.7081 1.51251 -14.0175 0.952921 -41.201 -1.00823 -38.6685 19.7925 TIMING: 40841500 CPU: 19962, 0.00926318/step Wall: 19962, 0.00926317/step, 23.5658 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40841500 1953.6193 10473.5107 6887.1868 88.3455 -81608.7621 639.9650 0.0000 0.0000 24407.0902 -37159.0446 310.1685 -61566.1348 -36978.7922 310.9119 -122.7195 -92.7966 349733.2016 6.5544 6.8612 PRESSURE: 40842000 511.72 -232.814 156.818 -232.814 -154.789 -26.1394 156.818 -26.1394 991.261 GPRESSURE: 40842000 440.609 -297.039 10.5778 -270.925 41.9011 29.8411 196.56 -134.091 949.106 PRESSAVG: 40842000 -16.8019 -6.14196 5.03532 -6.14196 -40.9783 -46.7238 5.03532 -46.7238 -4.8329 GPRESSAVG: 40842000 -17.6581 -6.50013 6.79239 -4.66195 -39.11 -46.1335 3.68035 -47.1476 -4.16015 TIMING: 40842000 CPU: 19966.7, 0.00931468/step Wall: 19966.7, 0.00931468/step, 23.6955 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40842000 1917.7149 10432.4204 6880.9062 93.1263 -81679.7746 867.8464 0.0000 0.0000 24482.8904 -37004.8700 311.1318 -61487.7604 -36832.7601 310.2759 449.3972 477.2052 349211.5116 -20.8710 -20.3094 PRESSURE: 40842500 -494.156 22.6286 -418.2 22.6286 -50.1014 -364.994 -418.2 -364.994 -405.991 GPRESSURE: 40842500 -439.212 41.0698 -384.896 72.788 -16.2737 -439.348 -226.854 -369.859 -363.488 PRESSAVG: 40842500 48.0097 -4.42525 -23.9274 -4.42525 -76.5775 -90.5505 -23.9274 -90.5505 -15.5968 GPRESSAVG: 40842500 49.2893 -4.20443 -24.4862 -5.60714 -74.7944 -89.4782 -23.3208 -90.7256 -16.2888 TIMING: 40842500 CPU: 19971.3, 0.0092857/step Wall: 19971.3, 0.0092857/step, 23.6205 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40842500 1879.7779 10368.1527 6862.1809 100.8930 -81183.1535 474.1663 0.0000 0.0000 24510.6333 -36987.3494 311.4843 -61497.9827 -36797.7039 311.2025 -316.7494 -272.9913 351493.6860 -14.7215 -13.9313 LDB: ============= START OF LOAD BALANCING ============== 19973.8 LDB: ============== END OF LOAD BALANCING =============== 19973.8 LDB: =============== DONE WITH MIGRATION ================ 19973.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19974.2 LDB: Largest compute 1734 load 0.040149 is 12.2% of average load 0.329264 LDB: Average compute 0.011244 is 3.4% of average load 0.329264 LDB: TIME 19974.2 LOAD: AVG 0.329264 MAX 0.351345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19974.2 LOAD: AVG 0.329264 MAX 0.351345 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19974.2 LOAD: AVG 0.329264 MAX 0.346475 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19974.2 LDB: =============== DONE WITH MIGRATION ================ 19974.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40843000 -372.937 -220.019 -49.147 -220.019 -402.433 141.56 -49.147 141.56 -151.337 GPRESSURE: 40843000 -412.883 -135.453 22.6675 2.39696 -315.066 163.804 -69.0045 98.8715 -155.645 PRESSAVG: 40843000 21.4893 -27.8114 -10.2995 -27.8114 -1.78788 -66.9897 -10.2995 -66.9897 18.4281 GPRESSAVG: 40843000 20.9137 -28.3297 -10.1083 -28.1059 -2.41954 -67.1519 -11.2447 -64.4955 18.1899 TIMING: 40843000 CPU: 19976, 0.00927972/step Wall: 19976, 0.00927972/step, 23.604 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40843000 1929.0476 10417.1149 6864.1756 90.6056 -81520.3781 603.6482 0.0000 0.0000 24539.6374 -37076.1489 311.8529 -61615.7863 -36898.1278 310.8368 -308.9024 -294.5315 350784.7053 12.7099 12.2280 PRESSURE: 40843500 -48.4549 146.254 -101.475 146.254 85.225 -19.1244 -101.475 -19.1244 -427.694 GPRESSURE: 40843500 -68.1748 217.658 -91.8314 160.725 75.3077 82.5933 -11.9315 -77.8277 -337.999 PRESSAVG: 40843500 63.6634 -16.6002 14.6917 -16.6002 -1.66922 43.1243 14.6917 43.1243 -32.175 GPRESSAVG: 40843500 64.1447 -17.2584 16.2676 -16.4745 -1.37817 46.0156 13.0735 43.058 -32.0779 TIMING: 40843500 CPU: 19980.6, 0.00930284/step Wall: 19980.6, 0.00930284/step, 23.6615 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40843500 1933.1870 10513.0047 6893.9859 90.9663 -81866.0175 705.7688 0.0000 0.0000 24323.9635 -37405.1413 309.1121 -61729.1048 -37232.3329 309.2250 -130.3081 -110.2887 350225.0816 9.9397 10.2295 PRESSURE: 40844000 183.636 -183.216 -122.718 -183.216 -197.971 27.3951 -122.718 27.3951 125.615 GPRESSURE: 40844000 68.5758 -168.727 -19.9464 -78.6047 -71.9227 -29.2352 -181.386 -14.2204 104.045 PRESSAVG: 40844000 42.7867 -19.1575 -36.7173 -19.1575 -9.64881 -19.979 -36.7173 -19.979 21.3163 GPRESSAVG: 40844000 42.6635 -17.6573 -38.7332 -19.3794 -8.5421 -21.0323 -35.8135 -20.5713 20.601 TIMING: 40844000 CPU: 19985.2, 0.00926801/step Wall: 19985.2, 0.00926801/step, 23.5717 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40844000 1879.9594 10475.1171 6922.9749 84.2714 -81618.4113 837.2688 0.0000 0.0000 24277.7805 -37141.0392 308.5252 -61418.8197 -36966.9213 309.2064 37.0933 33.5660 352021.6515 18.1514 18.2408 LDB: ============= START OF LOAD BALANCING ============== 19988.6 LDB: ============== END OF LOAD BALANCING =============== 19988.6 LDB: =============== DONE WITH MIGRATION ================ 19988.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19989 LDB: Largest compute 1316 load 0.043518 is 13.3% of average load 0.328099 LDB: Average compute 0.011200 is 3.4% of average load 0.328099 LDB: TIME 19989 LOAD: AVG 0.328099 MAX 0.354543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 19989 LOAD: AVG 0.328099 MAX 0.354543 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 19989 LOAD: AVG 0.328099 MAX 0.345917 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 19989 LDB: =============== DONE WITH MIGRATION ================ 19989 Info: useSync: 1 useProxySync: 0 PRESSURE: 40844500 125.815 -66.468 -182.142 -66.468 254.745 122.847 -182.142 122.847 -72.638 GPRESSURE: 40844500 183.176 -201.556 -43.4147 -103 271.299 237.214 -336.403 71.006 -37.6959 PRESSAVG: 40844500 9.9698 -3.53066 -27.1389 -3.53066 21.4519 45.6783 -27.1389 45.6783 -2.38745 GPRESSAVG: 40844500 9.57326 -4.0898 -28.6893 -2.72933 22.1676 44.7989 -27.9391 46.3847 -1.91364 TIMING: 40844500 CPU: 19989.9, 0.00930458/step Wall: 19989.9, 0.00930458/step, 23.6633 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40844500 1907.9845 10380.5101 6932.7008 78.1981 -81652.8341 892.2179 0.0000 0.0000 24367.8155 -37093.4073 309.6694 -61461.2228 -36915.1693 309.7812 102.6408 138.9265 351389.5136 9.6781 9.9424 WRITING COORDINATES TO DCD FILE AT STEP 40845000 WRITING COORDINATES TO RESTART FILE AT STEP 40845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40845000 272.371 -213.027 82.9069 -213.027 -90.39 49.273 82.9069 49.273 -483.129 GPRESSURE: 40845000 251.898 -86.1066 77.7016 -64.9177 -163.218 -149.654 83.2674 -109.956 -346.282 PRESSAVG: 40845000 74.0195 -5.29562 -27.8223 -5.29562 -74.0035 3.32699 -27.8223 3.32699 20.3457 GPRESSAVG: 40845000 75.1899 -7.4204 -28.2943 -5.60288 -74.1486 2.45294 -29.0003 3.08405 20.8393 TIMING: 40845000 CPU: 19994.5, 0.00925914/step Wall: 19994.5, 0.00925914/step, 23.5465 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40845000 1927.2516 10448.6795 6915.8336 101.5706 -81568.4862 730.8285 0.0000 0.0000 24562.8703 -36881.4521 312.1482 -61444.3224 -36701.5073 310.5746 -100.3827 -85.8673 352070.0719 6.7872 7.2935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40845000 PRESSURE: 40845500 207.518 -137.04 -102.744 -137.04 -426.662 -97.7023 -102.744 -97.7023 -384.139 GPRESSURE: 40845500 253.62 -114.701 -79.1477 -84.7073 -370.546 -253.062 96.671 22.2311 -321.235 PRESSAVG: 40845500 26.2033 35.3676 -2.39971 35.3676 -23.8965 -40.2655 -2.39971 -40.2655 -10.9981 GPRESSAVG: 40845500 26.4516 36.6728 -2.32141 35.3865 -24.2215 -42.4493 -1.89275 -38.4351 -11.241 TIMING: 40845500 CPU: 19999.1, 0.00921695/step Wall: 19999.1, 0.00921695/step, 23.4379 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40845500 1961.3333 10377.5930 6876.6366 92.2718 -81675.6975 797.6789 0.0000 0.0000 24439.9406 -37130.2433 310.5859 -61570.1839 -36947.6889 310.2854 -201.0943 -146.0535 350705.1426 -2.8971 -3.0036 LDB: ============= START OF LOAD BALANCING ============== 20003.4 LDB: ============== END OF LOAD BALANCING =============== 20003.4 LDB: =============== DONE WITH MIGRATION ================ 20003.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20003.8 LDB: Largest compute 1316 load 0.041665 is 12.6% of average load 0.329521 LDB: Average compute 0.011250 is 3.4% of average load 0.329521 LDB: TIME 20003.8 LOAD: AVG 0.329521 MAX 0.35803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20003.8 LOAD: AVG 0.329521 MAX 0.35803 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20003.8 LOAD: AVG 0.329521 MAX 0.346301 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20003.8 LDB: =============== DONE WITH MIGRATION ================ 20003.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40846000 -15.2561 76.9766 137.118 76.9766 111.178 160.835 137.118 160.835 -82.888 GPRESSURE: 40846000 -7.56153 -46.7273 85.0767 216.34 135.361 -34.3611 -50.2169 365.192 -57.2028 PRESSAVG: 40846000 65.7163 -21.1978 -0.809973 -21.1978 -74.8747 80.8531 -0.809973 80.8531 35.3321 GPRESSAVG: 40846000 66.3352 -22.0523 -2.10429 -20.1289 -75.7377 81.4596 1.05905 81.6153 35.7747 TIMING: 40846000 CPU: 20003.8, 0.00927995/step Wall: 20003.8, 0.00927995/step, 23.5969 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40846000 1901.9811 10355.8369 6875.4224 95.4682 -81641.5007 883.4366 0.0000 0.0000 24337.6812 -37191.6743 309.2864 -61529.3555 -37021.8926 309.2936 4.3446 23.5321 350773.2487 8.7246 8.7907 PRESSURE: 40846500 -267.5 -521.769 -22.6669 -521.769 -30.5177 -286.005 -22.6669 -286.005 372.973 GPRESSURE: 40846500 -71.9399 -583.235 -152.164 -433.803 -139.485 -254.024 -47.1213 -150.769 311.544 PRESSAVG: 40846500 1.18071 -39.4759 72.2826 -39.4759 23.1108 16.4096 72.2826 16.4096 11.1795 GPRESSAVG: 40846500 1.53146 -38.7123 74.1662 -39.5914 23.4264 17.5104 72.6054 18.8613 10.9232 TIMING: 40846500 CPU: 20008.4, 0.00920522/step Wall: 20008.4, 0.00920522/step, 23.4055 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40846500 1929.2834 10503.0029 6947.5544 85.6817 -81662.6983 812.9331 0.0000 0.0000 24465.1345 -36919.1083 310.9061 -61384.2428 -36737.4030 309.5585 24.9852 33.3728 349997.7609 11.8237 11.9603 PRESSURE: 40847000 -724.401 -119.225 22.0289 -119.225 -257.074 -137.833 22.0289 -137.833 -356.906 GPRESSURE: 40847000 -639.787 -116.826 -17.1521 84.3712 -170.708 -90.1632 -86.2383 42.9192 -467.23 PRESSAVG: 40847000 -6.21956 -16.4217 -29.1167 -16.4217 -16.0133 7.66466 -29.1167 7.66466 -0.668278 GPRESSAVG: 40847000 -5.88298 -17.0853 -28.2478 -16.8574 -16.4219 6.67065 -31.484 8.35249 -0.896639 TIMING: 40847000 CPU: 20013, 0.00925905/step Wall: 20013, 0.00925905/step, 23.5411 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40847000 1845.6923 10421.1724 6902.9223 89.4942 -81166.2391 423.6196 0.0000 0.0000 24598.4848 -36884.8535 312.6007 -61483.3383 -36688.7678 311.9476 -446.1271 -425.9081 351699.9116 -7.6337 -7.7338 LDB: ============= START OF LOAD BALANCING ============== 20018.3 LDB: ============== END OF LOAD BALANCING =============== 20018.3 LDB: =============== DONE WITH MIGRATION ================ 20018.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20018.6 LDB: Largest compute 3309 load 0.042086 is 12.8% of average load 0.328540 LDB: Average compute 0.011207 is 3.4% of average load 0.328540 LDB: TIME 20018.6 LOAD: AVG 0.32854 MAX 0.352984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20018.6 LOAD: AVG 0.32854 MAX 0.352984 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20018.6 LOAD: AVG 0.32854 MAX 0.345965 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20018.6 LDB: =============== DONE WITH MIGRATION ================ 20018.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40847500 -78.6619 -251.123 221.928 -251.123 -749.925 -134.374 221.928 -134.374 88.8484 GPRESSURE: 40847500 -69.8357 -210.765 157.805 -273.563 -568.441 -197.071 169.601 -240.78 -44.7793 PRESSAVG: 40847500 70.3081 -20.9542 31.5383 -20.9542 -54.4815 49.5997 31.5383 49.5997 23.426 GPRESSAVG: 40847500 69.7997 -21.5931 30.7064 -19.1456 -53.7692 48.3621 30.9699 49.8482 22.7672 TIMING: 40847500 CPU: 20017.7, 0.00930464/step Wall: 20017.7, 0.00930464/step, 23.6558 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40847500 1876.3347 10470.2720 6877.8851 108.4214 -81560.5725 602.5776 0.0000 0.0000 24435.7948 -37189.2870 310.5333 -61625.0818 -37015.2989 309.7867 -246.5794 -227.6854 350029.3165 13.0842 12.9326 PRESSURE: 40848000 52.2932 -148.245 -257.547 -148.245 -41.7788 -13.3308 -257.547 -13.3308 21.6978 GPRESSURE: 40848000 180.301 -143.276 -246.656 -72.7532 8.20277 -93.1431 -260.507 -27.7114 -111.389 PRESSAVG: 40848000 55.0253 -94.441 16.3608 -94.441 9.63839 56.399 16.3608 56.399 6.02732 GPRESSAVG: 40848000 55.0561 -97.1044 18.9463 -94.5722 8.47211 57.3306 17.2331 56.2794 5.72969 TIMING: 40848000 CPU: 20022.3, 0.0092536/step Wall: 20022.3, 0.0092536/step, 23.5247 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40848000 1941.6642 10471.5800 6898.8966 91.0560 -81670.0465 696.2059 0.0000 0.0000 24273.3120 -37297.3319 308.4684 -61570.6439 -37126.0227 309.8679 10.7374 25.7049 349812.9215 23.5637 23.0860 PRESSURE: 40848500 -466.698 -20.0043 -122.046 -20.0043 -126.844 149.109 -122.046 149.109 470.68 GPRESSURE: 40848500 -333.554 -37.9655 -37.7326 -75.232 -203.729 163.203 -57.4444 67.5262 507.09 PRESSAVG: 40848500 -6.10027 -51.3758 7.64769 -51.3758 -8.59548 37.8939 7.64769 37.8939 -1.5016 GPRESSAVG: 40848500 -5.36121 -51.6346 5.75698 -48.9423 -9.59033 37.2951 8.9767 37.6022 -3.48169 TIMING: 40848500 CPU: 20026.9, 0.00925196/step Wall: 20026.9, 0.00925196/step, 23.5193 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40848500 1930.9618 10371.2750 6901.7339 94.1645 -81775.0378 690.4640 0.0000 0.0000 24465.2859 -37321.1529 310.9080 -61786.4388 -37141.2244 309.0267 -40.9543 -10.0643 349931.0503 -5.3991 -6.1444 LDB: ============= START OF LOAD BALANCING ============== 20033.1 LDB: ============== END OF LOAD BALANCING =============== 20033.1 LDB: =============== DONE WITH MIGRATION ================ 20033.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20033.5 LDB: Largest compute 1316 load 0.043971 is 13.3% of average load 0.331331 LDB: Average compute 0.011237 is 3.4% of average load 0.331331 LDB: TIME 20033.5 LOAD: AVG 0.331331 MAX 0.353464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20033.5 LOAD: AVG 0.331331 MAX 0.353464 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20033.5 LOAD: AVG 0.331331 MAX 0.349037 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20033.5 LDB: =============== DONE WITH MIGRATION ================ 20033.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40849000 -456.404 -12.9189 -122.064 -12.9189 -75.4595 -79.3949 -122.064 -79.3949 157.616 GPRESSURE: 40849000 -377.581 -12.6237 -140.198 -12.8207 -109.214 -96.0027 -150.345 -103.731 256.556 PRESSAVG: 40849000 33.1143 -62.1099 18.5296 -62.1099 11.5598 -65.3227 18.5296 -65.3227 21.3386 GPRESSAVG: 40849000 31.104 -61.7274 19.0116 -61.8386 12.8214 -64.9143 15.9403 -62.8657 21.659 TIMING: 40849000 CPU: 20031.6, 0.00935456/step Wall: 20031.6, 0.00935456/step, 23.7788 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40849000 1892.8113 10489.8166 6846.8553 91.3380 -81418.4591 621.4578 0.0000 0.0000 24259.9638 -37216.2163 308.2988 -61476.1801 -37042.7173 310.4625 -124.7491 -76.7463 351187.0392 22.0042 21.8615 PRESSURE: 40849500 -258.558 -84.2752 -218.923 -84.2752 405.969 85.3926 -218.923 85.3926 -452.582 GPRESSURE: 40849500 -166.836 -31.9075 -80.0789 43.7167 504.084 137.163 -265.9 -47.7547 -469.597 PRESSAVG: 40849500 16.3013 -56.8753 -8.25044 -56.8753 -16.7653 49.5835 -8.25044 49.5835 1.94885 GPRESSAVG: 40849500 16.5313 -57.2838 -9.37273 -57.7121 -18.7331 51.5992 -6.88169 46.9606 9.02557e-05 TIMING: 40849500 CPU: 20036.2, 0.00921977/step Wall: 20036.2, 0.00921977/step, 23.4349 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40849500 1940.1324 10346.7161 6919.9338 93.2150 -81521.3319 733.1862 0.0000 0.0000 24456.0359 -37032.1126 310.7905 -61488.1485 -36857.6483 310.3733 -101.7238 -44.1164 350177.7009 0.4950 -0.7339 WRITING COORDINATES TO DCD FILE AT STEP 40850000 WRITING COORDINATES TO RESTART FILE AT STEP 40850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40850000 -459.378 -85.7303 353.664 -85.7303 -91.016 -199.16 353.664 -199.16 -291.762 GPRESSURE: 40850000 -459.589 -114.598 255.643 -12.0448 -176.892 -226.704 411.99 -74.3981 -127.622 PRESSAVG: 40850000 -22.3635 -12.3816 6.66895 -12.3816 2.99801 -14.2869 6.66895 -14.2869 -4.15257 GPRESSAVG: 40850000 -22.2241 -12.5379 7.03455 -14.0747 4.57668 -15.9459 8.07469 -15.1896 -4.84538 TIMING: 40850000 CPU: 20040.9, 0.0093726/step Wall: 20040.9, 0.0093726/step, 23.822 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40850000 1878.3274 10474.6791 6854.2473 78.3488 -81332.3785 558.0371 0.0000 0.0000 24324.5826 -37164.1563 309.1200 -61488.7389 -36985.1991 309.9582 -280.7188 -254.7009 351769.4973 -7.8393 -7.4976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40850000 PRESSURE: 40850500 -151.988 26.8978 80.2325 26.8978 123.944 -87.3644 80.2325 -87.3644 152.212 GPRESSURE: 40850500 -109.169 -17.6873 -18.5685 80.3466 170.967 -242.702 77.1568 -56.0042 146.791 PRESSAVG: 40850500 -47.2866 -58.9123 37.7973 -58.9123 -33.163 -24.1818 37.7973 -24.1818 11.2411 GPRESSAVG: 40850500 -45.8953 -57.6454 37.9675 -58.4188 -32.7489 -24.1027 35.7995 -24.8013 10.4674 TIMING: 40850500 CPU: 20045.5, 0.00923949/step Wall: 20045.5, 0.00923949/step, 23.4824 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40850500 1921.7920 10494.6054 6878.7458 96.8905 -81590.2076 820.2419 0.0000 0.0000 24449.0068 -36928.9252 310.7012 -61377.9320 -36742.9886 309.6483 41.3891 69.5294 352001.6847 -23.0695 -22.7256 LDB: ============= START OF LOAD BALANCING ============== 20048 LDB: ============== END OF LOAD BALANCING =============== 20048 LDB: =============== DONE WITH MIGRATION ================ 20048 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20048.3 LDB: Largest compute 1316 load 0.042954 is 13.0% of average load 0.329243 LDB: Average compute 0.011232 is 3.4% of average load 0.329243 LDB: TIME 20048.3 LOAD: AVG 0.329243 MAX 0.351995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20048.3 LOAD: AVG 0.329243 MAX 0.351995 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20048.3 LOAD: AVG 0.329243 MAX 0.346935 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20048.3 LDB: =============== DONE WITH MIGRATION ================ 20048.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40851000 245.265 212.573 -28.7326 212.573 151.949 26.2022 -28.7326 26.2022 17.1352 GPRESSURE: 40851000 175.601 340.414 -55.1907 162.574 333.967 47.7194 -3.41228 -147.894 18.0986 PRESSAVG: 40851000 19.4297 -72.0563 -58.5766 -72.0563 9.83691 15.3223 -58.5766 15.3223 -17.3786 GPRESSAVG: 40851000 18.8884 -72.5326 -59.0699 -72.003 8.74385 17.2572 -58.4258 18.3152 -17.627 TIMING: 40851000 CPU: 20050.1, 0.009278/step Wall: 20050.1, 0.009278/step, 23.579 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40851000 1903.4895 10413.6086 6878.3758 91.3402 -81660.6743 733.1351 0.0000 0.0000 24428.3523 -37212.3728 310.4387 -61640.7251 -37031.7307 310.7495 138.1163 175.8890 349406.2737 3.9627 3.3351 PRESSURE: 40851500 -91.2761 -3.36386 -219.371 -3.36386 -161.287 369.909 -219.371 369.909 -366.455 GPRESSURE: 40851500 90.5926 37.9189 -269.119 79.5257 -280.582 266.76 -357.136 215.811 -296.112 PRESSAVG: 40851500 -73.1829 -39.7358 -6.23754 -39.7358 90.1327 -23.1374 -6.23754 -23.1374 -16.2773 GPRESSAVG: 40851500 -74.4518 -41.0435 -5.68037 -40.1949 90.4432 -22.6667 -6.52222 -24.8078 -15.764 TIMING: 40851500 CPU: 20054.8, 0.00926006/step Wall: 20054.8, 0.00926006/step, 23.5321 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40851500 1931.4816 10395.1003 6885.5787 88.4919 -81733.3909 788.1120 0.0000 0.0000 24353.7127 -37290.9136 309.4902 -61644.6263 -37111.7880 309.4788 -206.3394 -162.0336 349752.1914 0.2242 0.0758 PRESSURE: 40852000 136.927 -106.327 113.742 -106.327 568.055 -321.52 113.742 -321.52 -200.157 GPRESSURE: 40852000 114.99 -173.235 -29.2953 16.2532 723.638 -367.687 89.2103 -277.287 -169.137 PRESSAVG: 40852000 -47.753 -74.6174 4.33551 -74.6174 37.8323 -25.6847 4.33551 -25.6847 6.18391 GPRESSAVG: 40852000 -48.1441 -74.3117 4.01047 -75.4311 38.8022 -26.1851 5.05081 -26.0183 7.34283 TIMING: 40852000 CPU: 20059.4, 0.00930897/step Wall: 20059.4, 0.00930897/step, 23.6551 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40852000 1938.8989 10483.6344 6842.4070 98.7842 -81411.9684 591.0155 0.0000 0.0000 24443.9985 -37013.2299 310.6375 -61457.2284 -36833.5011 310.0874 168.2752 223.1635 348912.3342 -1.2456 -0.6664 LDB: ============= START OF LOAD BALANCING ============== 20062.8 LDB: ============== END OF LOAD BALANCING =============== 20062.8 LDB: =============== DONE WITH MIGRATION ================ 20062.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20063.2 LDB: Largest compute 1316 load 0.041840 is 12.7% of average load 0.330542 LDB: Average compute 0.011288 is 3.4% of average load 0.330542 LDB: TIME 20063.2 LOAD: AVG 0.330542 MAX 0.356321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20063.2 LOAD: AVG 0.330542 MAX 0.356321 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20063.2 LOAD: AVG 0.330542 MAX 0.347531 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20063.2 LDB: =============== DONE WITH MIGRATION ================ 20063.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40852500 -598.432 75.864 -100.081 75.864 -300.602 306.476 -100.081 306.476 113.98 GPRESSURE: 40852500 -544.109 -4.04331 24.1017 -138.301 -135.322 197.01 -112.16 260.086 21.6557 PRESSAVG: 40852500 -38.1443 -6.63584 41.2639 -6.63584 54.5471 -43.4416 41.2639 -43.4416 17.4569 GPRESSAVG: 40852500 -38.2446 -6.91369 40.7057 -6.28646 55.0704 -42.0877 42.9535 -45.0176 16.7812 TIMING: 40852500 CPU: 20064.1, 0.00933375/step Wall: 20064.1, 0.00933375/step, 23.7168 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40852500 1957.6382 10454.1927 6902.0865 85.7526 -81418.2776 518.5604 0.0000 0.0000 24572.6813 -36927.3658 312.2728 -61500.0471 -36751.9163 310.5430 -261.6843 -219.2582 349173.6050 11.2866 11.2023 PRESSURE: 40853000 -146.56 -8.06251 20.6117 -8.06251 -190.762 288.49 20.6117 288.49 -343.782 GPRESSURE: 40853000 -142.445 43.4327 32.4497 57.5726 -104.373 233.835 116.217 125.678 -290.862 PRESSAVG: 40853000 -28.1717 -86.9905 30.6332 -86.9905 67.4082 32.0656 30.6332 32.0656 3.3905 GPRESSAVG: 40853000 -26.2789 -87.8244 29.4177 -86.0725 66.6113 31.2822 30.5733 32.6701 2.65286 TIMING: 40853000 CPU: 20068.7, 0.00925791/step Wall: 20068.7, 0.00925791/step, 23.5228 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40853000 1912.4491 10417.4580 6895.3591 89.1883 -81090.3109 438.9831 0.0000 0.0000 24465.4143 -36871.4589 310.9097 -61336.8732 -36692.5408 311.1823 -227.0345 -179.2269 349358.5061 14.2090 14.3284 PRESSURE: 40853500 157.314 164.037 68.1793 164.037 601.975 65.365 68.1793 65.365 382.848 GPRESSURE: 40853500 158.319 95.9976 111.42 81.3845 694.877 19.8314 42.1559 224.393 364.772 PRESSAVG: 40853500 61.4915 -76.165 -11.703 -76.165 -34.7949 12.0495 -11.703 12.0495 10.9131 GPRESSAVG: 40853500 61.6155 -77.1663 -10.052 -76.7325 -33.7817 11.6856 -10.6945 13.1195 8.8792 TIMING: 40853500 CPU: 20073.4, 0.00930538/step Wall: 20073.4, 0.00930538/step, 23.6421 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40853500 1887.7600 10338.5607 6861.5812 90.4018 -81442.6404 583.3111 0.0000 0.0000 24455.2572 -37225.7682 310.7806 -61681.0255 -37033.8793 309.6581 380.7124 405.9896 349036.7957 12.5366 12.2377 LDB: ============= START OF LOAD BALANCING ============== 20077.7 LDB: ============== END OF LOAD BALANCING =============== 20077.7 LDB: =============== DONE WITH MIGRATION ================ 20077.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20078.1 LDB: Largest compute 3083 load 0.041954 is 12.7% of average load 0.330910 LDB: Average compute 0.011285 is 3.4% of average load 0.330910 LDB: TIME 20078.1 LOAD: AVG 0.33091 MAX 0.362582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20078.1 LOAD: AVG 0.33091 MAX 0.362582 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20078.1 LOAD: AVG 0.33091 MAX 0.348519 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20078.1 LDB: =============== DONE WITH MIGRATION ================ 20078.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40854000 -460.656 -386.874 62.2594 -386.874 -222.696 298.824 62.2594 298.824 -26.9702 GPRESSURE: 40854000 -392.281 -326.546 10.3781 -426.632 -164.916 398.341 146.497 265.041 -72.1061 PRESSAVG: 40854000 1.49992 -67.0277 -28.7119 -67.0277 18.1264 14.6753 -28.7119 14.6753 4.07667 GPRESSAVG: 40854000 2.42342 -66.8676 -30.9227 -67.0453 17.8291 14.5604 -30.0441 15.9845 4.64493 TIMING: 40854000 CPU: 20078, 0.00929347/step Wall: 20078, 0.00929347/step, 23.6106 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40854000 1927.6163 10414.6348 6876.1698 83.4562 -81333.6747 611.8987 0.0000 0.0000 24452.8134 -36967.0857 310.7495 -61419.8991 -36789.9386 310.9455 -236.7742 -209.7677 351186.3529 7.9010 8.2992 PRESSURE: 40854500 333.442 284.851 200.545 284.851 -219.038 -51.8482 200.545 -51.8482 -536.214 GPRESSURE: 40854500 343.748 223.167 181.196 49.6876 -267.029 39.9918 136.828 140.229 -411.197 PRESSAVG: 40854500 5.00154 -36.5094 21.6002 -36.5094 -47.5933 7.24502 21.6002 7.24502 21.5721 GPRESSAVG: 40854500 6.60812 -37.2425 24.4626 -36.848 -48.2019 7.62222 19.9709 7.14101 20.8583 TIMING: 40854500 CPU: 20082.6, 0.00921294/step Wall: 20082.6, 0.00921294/step, 23.4047 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40854500 1888.9965 10274.2533 6937.4020 79.6335 -81387.4484 659.9800 0.0000 0.0000 24374.2993 -37172.8838 309.7518 -61547.1831 -36989.8719 309.7592 -140.6033 -111.4926 350130.6290 -7.0065 -6.9118 WRITING COORDINATES TO DCD FILE AT STEP 40855000 WRITING COORDINATES TO RESTART FILE AT STEP 40855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40855000 -130.094 -250.254 30.1512 -250.254 306.026 112.35 30.1512 112.35 414.548 GPRESSURE: 40855000 -72.0243 -122.8 109.914 -166.191 356.993 55.7511 -75.1368 23.1681 348.515 PRESSAVG: 40855000 -12.3552 -38.1516 21.6228 -38.1516 83.2457 24.0128 21.6228 24.0128 6.04344 GPRESSAVG: 40855000 -12.7631 -37.7174 21.7384 -39.9567 83.6905 23.7772 23.4155 24.2863 5.67091 TIMING: 40855000 CPU: 20087.3, 0.00932654/step Wall: 20087.3, 0.00932654/step, 23.692 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40855000 1891.8651 10354.5316 6897.5838 99.0739 -81323.6607 506.6082 0.0000 0.0000 24278.4266 -37295.5714 308.5334 -61573.9981 -37116.5727 309.5087 196.8263 211.1612 349651.0428 25.6446 25.5328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40855000 LDB: ============= START OF LOAD BALANCING ============== 20092.6 LDB: ============== END OF LOAD BALANCING =============== 20092.6 LDB: =============== DONE WITH MIGRATION ================ 20092.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20092.9 LDB: Largest compute 1382 load 0.040968 is 12.4% of average load 0.330745 LDB: Average compute 0.011288 is 3.4% of average load 0.330745 LDB: TIME 20092.9 LOAD: AVG 0.330745 MAX 0.357959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20092.9 LOAD: AVG 0.330745 MAX 0.357959 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20092.9 LOAD: AVG 0.330745 MAX 0.34868 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20092.9 LDB: =============== DONE WITH MIGRATION ================ 20092.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40855500 -102.155 -146.848 -85.2262 -146.848 27.0851 193.605 -85.2262 193.605 -313.25 GPRESSURE: 40855500 -5.16973 -98.8879 -136.762 -293.373 207.722 228.05 84.0835 154.452 -460.466 PRESSAVG: 40855500 -56.0333 -46.8167 -83.2553 -46.8167 52.8674 -47.8115 -83.2553 -47.8115 -20.11 GPRESSAVG: 40855500 -54.0281 -46.6111 -83.8494 -45.8812 53.6572 -47.9913 -83.465 -45.0929 -20.161 TIMING: 40855500 CPU: 20092, 0.00934917/step Wall: 20092, 0.00934917/step, 23.7482 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40855500 1909.4542 10482.6912 6880.1516 84.8754 -81528.4983 491.9447 0.0000 0.0000 24432.5698 -37246.8113 310.4923 -61679.3811 -37068.8033 310.1345 -129.4400 -85.9712 348939.3103 -7.7587 -6.8440 PRESSURE: 40856000 -281.449 -65.2845 -39.644 -65.2845 -627.01 290.972 -39.644 290.972 -364.697 GPRESSURE: 40856000 -465.024 39.8509 65.1631 -68.9272 -544.299 424.57 -12.2782 50.8468 -221.098 PRESSAVG: 40856000 -25.0484 -26.0942 -88.4749 -26.0942 70.9796 8.39407 -88.4749 8.39407 -1.3519 GPRESSAVG: 40856000 -26.4115 -23.8084 -88.6721 -28.4825 72.5045 9.55794 -88.3771 5.85052 -0.0427122 TIMING: 40856000 CPU: 20096.6, 0.00933178/step Wall: 20096.6, 0.00933178/step, 23.7027 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40856000 1897.9216 10404.4243 6915.6673 89.4246 -81431.2744 541.9406 0.0000 0.0000 24339.9609 -37241.9351 309.3154 -61581.8960 -37067.6607 309.6964 -424.3856 -410.1404 349715.6734 14.8598 15.3501 PRESSURE: 40856500 -903.649 -287.394 -172.908 -287.394 -637.004 158.423 -172.908 158.423 -225.932 GPRESSURE: 40856500 -691.023 -316.248 -222.621 -130.74 -683.506 224.384 7.49722 -25.0568 -291.85 PRESSAVG: 40856500 -47.9111 -12.0521 -47.5307 -12.0521 46.2455 -49.3121 -47.5307 -49.3121 -8.5612 GPRESSAVG: 40856500 -48.8772 -13.8612 -47.7632 -11.6214 45.5656 -47.9449 -45.9672 -51.3281 -7.72136 TIMING: 40856500 CPU: 20101.3, 0.00926427/step Wall: 20101.3, 0.00926427/step, 23.5299 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40856500 1900.9498 10383.2415 6861.3647 80.7913 -81378.7132 516.4977 0.0000 0.0000 24552.5142 -37083.3539 312.0165 -61635.8681 -36908.4735 309.3066 -588.8615 -555.4595 350088.7970 -3.4089 -3.6776 LDB: ============= START OF LOAD BALANCING ============== 20107.4 LDB: ============== END OF LOAD BALANCING =============== 20107.4 LDB: =============== DONE WITH MIGRATION ================ 20107.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20107.8 LDB: Largest compute 1040 load 0.040755 is 12.3% of average load 0.330246 LDB: Average compute 0.011273 is 3.4% of average load 0.330246 LDB: TIME 20107.8 LOAD: AVG 0.330246 MAX 0.351284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20107.8 LOAD: AVG 0.330246 MAX 0.351284 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20107.8 LOAD: AVG 0.330246 MAX 0.348058 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20107.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20107.8 PRESSURE: 40857000 7.86732 -80.7028 -319.152 -80.7028 90.4251 108.968 -319.152 108.968 296.024 GPRESSURE: 40857000 -45.1231 -190.25 -330.775 14.0704 208.753 249.447 -248.137 23.3013 250.452 PRESSAVG: 40857000 -16.8009 -35.7064 -37.1182 -35.7064 4.75817 -22.437 -37.1182 -22.437 31.7198 GPRESSAVG: 40857000 -17.7099 -36.1317 -34.8658 -36.6547 6.83362 -23.4143 -39.6168 -24.9992 32.7006 TIMING: 40857000 CPU: 20105.9, 0.00929288/step Wall: 20105.9, 0.00929288/step, 23.6013 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40857000 1933.7259 10283.5940 6920.9759 92.8944 -81390.1456 730.0316 0.0000 0.0000 24555.4760 -36873.4477 312.0542 -61428.9237 -36691.0096 310.2236 131.4389 138.0273 350636.6381 6.5590 7.2748 PRESSURE: 40857500 274.629 75.0979 92.8197 75.0979 11.3812 -151.091 92.8197 -151.091 -317.69 GPRESSURE: 40857500 250.732 -105.228 -10.7531 238.956 184.805 -28.6947 29.6818 -132.056 -368.946 PRESSAVG: 40857500 -31.495 -13.5545 -44.0461 -13.5545 12.3866 -41.9871 -44.0461 -41.9871 -30.512 GPRESSAVG: 40857500 -31.7073 -13.6853 -44.3322 -13.5794 12.4408 -41.9291 -43.8678 -38.2425 -31.4648 TIMING: 40857500 CPU: 20110.5, 0.0092666/step Wall: 20110.5, 0.0092666/step, 23.5333 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40857500 1953.2018 10344.3319 6915.3238 96.3872 -81474.2481 628.4147 0.0000 0.0000 24545.1498 -36991.4388 311.9230 -61536.5886 -36826.8169 310.5184 -10.5601 22.1972 350756.1736 -16.5401 -16.9104 PRESSURE: 40858000 26.4908 -285.953 10.4312 -285.953 -614.413 95.0654 10.4312 95.0654 -432.472 GPRESSURE: 40858000 -99.9541 -265.059 22.396 -216.239 -417.552 -52.746 -19.6386 104.198 -417.701 PRESSAVG: 40858000 -33.739 -9.3319 13.0883 -9.3319 50.7908 -29.9787 13.0883 -29.9787 1.90609 GPRESSAVG: 40858000 -35.658 -9.52716 13.4052 -10.8291 51.5677 -28.6876 14.7664 -28.641 0.997589 TIMING: 40858000 CPU: 20115.2, 0.00923423/step Wall: 20115.2, 0.00923423/step, 23.4498 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40858000 1889.3692 10340.5652 6835.0638 78.5449 -81258.1013 551.8873 0.0000 0.0000 24354.8353 -37207.8355 309.5044 -61562.6708 -37023.9149 309.4575 -340.1316 -311.7356 350465.7017 6.3193 5.6358 PRESSURE: 40858500 317.711 -208.961 107.943 -208.961 -530.353 435.933 107.943 435.933 466.953 GPRESSURE: 40858500 245.961 -285.895 51.7479 -39.636 -345.231 397.8 102.586 427.718 478.064 PRESSAVG: 40858500 -51.5677 -54.8631 41.9969 -54.8631 28.5301 14.1493 41.9969 14.1493 -11.9683 GPRESSAVG: 40858500 -50.7464 -55.0611 42.1002 -52.4853 27.8502 13.2646 39.8293 13.5098 -12.8864 TIMING: 40858500 CPU: 20119.8, 0.00921188/step Wall: 20119.8, 0.00921188/step, 23.3918 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40858500 1913.5471 10541.9688 6848.2550 104.9831 -81378.6332 674.1570 0.0000 0.0000 24244.2160 -37051.5061 308.0987 -61295.7222 -36881.0889 309.3983 84.7703 126.2646 350370.4328 -11.6686 -11.9276 LDB: ============= START OF LOAD BALANCING ============== 20122.2 LDB: ============== END OF LOAD BALANCING =============== 20122.2 LDB: =============== DONE WITH MIGRATION ================ 20122.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20122.6 LDB: Largest compute 3083 load 0.041059 is 12.4% of average load 0.330369 LDB: Average compute 0.011239 is 3.4% of average load 0.330369 LDB: TIME 20122.6 LOAD: AVG 0.330369 MAX 0.356459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20122.6 LOAD: AVG 0.330369 MAX 0.356459 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20122.6 LOAD: AVG 0.330369 MAX 0.34817 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20122.6 LDB: =============== DONE WITH MIGRATION ================ 20122.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40859000 330.741 54.1999 -71.6639 54.1999 -438.137 -93.1173 -71.6639 -93.1173 195.717 GPRESSURE: 40859000 319.612 -205.389 56.9728 88.3941 -235.354 -138.102 152.745 -199.477 112.477 PRESSAVG: 40859000 56.6882 -37.9116 -15.4724 -37.9116 -53.1175 23.9148 -15.4724 23.9148 0.182834 GPRESSAVG: 40859000 57.9735 -39.1462 -15.9057 -38.0294 -51.7837 25.3491 -15.3257 23.8291 0.623877 TIMING: 40859000 CPU: 20124.4, 0.00925231/step Wall: 20124.4, 0.00925231/step, 23.4932 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40859000 1943.6769 10358.3736 6880.0682 76.4162 -81614.6411 777.9838 0.0000 0.0000 24494.5869 -37083.5355 311.2804 -61578.1224 -36906.4005 310.5792 29.4401 65.5783 350829.5624 1.2512 2.2712 PRESSURE: 40859500 -358.877 -234.739 -113.987 -234.739 -386.729 277.344 -113.987 277.344 -80.1791 GPRESSURE: 40859500 -261.315 -147.94 -99.0695 -235.051 -490.902 290.604 125.856 281.055 -54.4278 PRESSAVG: 40859500 72.5465 -38.7184 41.6453 -38.7184 -44.5459 -58.755 41.6453 -58.755 7.54895 GPRESSAVG: 40859500 71.6297 -35.3665 41.2809 -38.2989 -45.6583 -60.039 42.545 -57.341 7.38805 TIMING: 40859500 CPU: 20129, 0.00926368/step Wall: 20129, 0.00926368/step, 23.5207 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40859500 1871.4383 10549.8705 6824.8400 99.7302 -81500.2192 605.9685 0.0000 0.0000 24427.5025 -37120.8693 310.4279 -61548.3717 -36947.1721 310.6430 -275.2617 -268.8816 351110.7378 11.8498 11.1198 WRITING COORDINATES TO DCD FILE AT STEP 40860000 WRITING COORDINATES TO RESTART FILE AT STEP 40860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40860000 -4.21786 -55.2017 135.026 -55.2017 106.714 42.6261 135.026 42.6261 488.971 GPRESSURE: 40860000 147.713 -95.7875 126.217 -41.4877 150.607 22.7892 -15.4435 -235.968 371.279 PRESSAVG: 40860000 -38.2269 -1.26516 86.9807 -1.26516 -7.85102 10.5877 86.9807 10.5877 12.6257 GPRESSAVG: 40860000 -37.3571 -3.98621 90.937 -0.880188 -7.18412 9.81951 86.5784 9.4576 11.5019 TIMING: 40860000 CPU: 20133.7, 0.0092579/step Wall: 20133.7, 0.0092579/step, 23.5048 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40860000 1889.4140 10465.6478 6913.6070 89.7839 -81572.3341 794.3902 0.0000 0.0000 24293.0907 -37126.4007 308.7198 -61419.4913 -36952.9100 309.9033 197.1557 223.1996 351778.3264 -11.1507 -11.0131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40860000 LDB: ============= START OF LOAD BALANCING ============== 20137 LDB: ============== END OF LOAD BALANCING =============== 20137 LDB: =============== DONE WITH MIGRATION ================ 20137 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20137.4 LDB: Largest compute 454 load 0.041241 is 12.5% of average load 0.329468 LDB: Average compute 0.011260 is 3.4% of average load 0.329468 LDB: TIME 20137.4 LOAD: AVG 0.329468 MAX 0.353695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20137.4 LOAD: AVG 0.329468 MAX 0.353695 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20137.4 LOAD: AVG 0.329468 MAX 0.347047 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20137.4 LDB: =============== DONE WITH MIGRATION ================ 20137.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40860500 -42.3663 90.7017 317.454 90.7017 7.13867 -160.933 317.454 -160.933 105.479 GPRESSURE: 40860500 -14.1342 82.607 474.279 131.569 27.9244 -50.6506 272.241 -382.455 153.803 PRESSAVG: 40860500 -10.3811 -47.2424 55.3745 -47.2424 27.2981 7.06532 55.3745 7.06532 24.5689 GPRESSAVG: 40860500 -9.41581 -46.9407 58.2749 -48.07 27.5594 5.45038 54.8122 8.53431 25.4536 TIMING: 40860500 CPU: 20138.3, 0.00926708/step Wall: 20138.3, 0.00926708/step, 23.5268 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40860500 1890.7798 10439.2500 6880.4278 100.5255 -81405.5677 575.8644 0.0000 0.0000 24303.3291 -37215.3912 308.8499 -61518.7203 -37039.0142 309.6101 23.4171 55.8645 350938.0514 13.8286 14.5324 PRESSURE: 40861000 -934.58 -6.16015 -1.06037 -6.16015 -165.345 476.673 -1.06037 476.673 -365.531 GPRESSURE: 40861000 -840.917 -197.968 85.6715 -211.663 -213.415 430.779 35.9745 202.272 -326.563 PRESSAVG: 40861000 2.78109 -29.3403 44.6535 -29.3403 -41.213 14.9327 44.6535 14.9327 7.1184 GPRESSAVG: 40861000 2.57228 -29.4806 44.2726 -29.5819 -42.0916 15.9954 46.3415 13.7948 7.29753 TIMING: 40861000 CPU: 20143, 0.00931991/step Wall: 20143, 0.00931991/step, 23.6596 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40861000 1888.9630 10361.1446 6826.4387 80.8417 -81019.6346 423.6391 0.0000 0.0000 24281.3970 -37157.2106 308.5712 -61438.6076 -36989.9287 308.9817 -488.4854 -460.2983 351364.9789 -10.4378 -10.7406 PRESSURE: 40861500 181.824 302.497 -17.8474 302.497 -451.806 -85.7794 -17.8474 -85.7794 -142.502 GPRESSURE: 40861500 235.328 302.059 -171.768 415.785 -423.924 -46.7295 -184.31 -10.1383 -92.5645 PRESSAVG: 40861500 -21.5959 31.1617 11.7832 31.1617 53.4147 69.2017 11.7832 69.2017 -22.1253 GPRESSAVG: 40861500 -22.3041 30.9583 9.78679 32.1514 53.021 68.2933 11.4825 70.3259 -21.0634 TIMING: 40861500 CPU: 20147.6, 0.00933269/step Wall: 20147.6, 0.00933269/step, 23.6908 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40861500 1924.2904 10361.8318 6914.4166 91.8158 -81255.5611 799.1677 0.0000 0.0000 24329.0388 -36835.0000 309.1766 -61164.0388 -36663.5887 310.0357 -137.4945 -93.7202 351138.4225 3.2311 3.2179 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 1338 load 0.039634 is 12.0% of average load 0.331215 LDB: Average compute 0.011268 is 3.4% of average load 0.331215 LDB: TIME 20152.3 LOAD: AVG 0.331215 MAX 0.357605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20152.3 LOAD: AVG 0.331215 MAX 0.357605 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20152.3 LOAD: AVG 0.331215 MAX 0.348956 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20152.3 LDB: =============== DONE WITH MIGRATION ================ 20152.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40862000 -455.338 -356.155 92.982 -356.155 -86.4384 -112.68 92.982 -112.68 308.711 GPRESSURE: 40862000 -368.332 -220.699 -45.7255 -375.53 -116.515 18.8831 31.192 102.279 303.185 PRESSAVG: 40862000 -18.4308 -30.9277 -41.0535 -30.9277 34.7509 22.9931 -41.0535 22.9931 2.1227 GPRESSAVG: 40862000 -18.3307 -31.5658 -38.6498 -32.603 33.5185 23.8474 -42.7831 21.923 1.76098 TIMING: 40862000 CPU: 20152.3, 0.00931312/step Wall: 20152.3, 0.00931312/step, 23.6398 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40862000 1884.1465 10468.9679 6896.0881 78.2635 -81336.4669 593.6463 0.0000 0.0000 24462.2147 -36953.1398 310.8690 -61415.3545 -36788.6146 311.1008 -77.6883 -60.5539 351986.1426 6.1476 5.6496 PRESSURE: 40862500 -386.484 -110.052 111.902 -110.052 -173.649 -174.726 111.902 -174.726 -199.051 GPRESSURE: 40862500 -212.968 -188.193 102.559 -137.62 -196.285 -127.687 157.787 16.2855 -305.813 PRESSAVG: 40862500 15.2707 9.21933 5.42905 9.21933 18.1428 42.822 5.42905 42.822 -21.2141 GPRESSAVG: 40862500 16.3539 11.3585 3.57124 7.4429 15.2097 42.8087 5.19031 44.0519 -22.2824 TIMING: 40862500 CPU: 20156.9, 0.00927391/step Wall: 20156.9, 0.00927391/step, 23.539 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40862500 1917.5697 10495.9428 6876.6793 84.4922 -80977.2318 418.7053 0.0000 0.0000 24484.4635 -36699.3789 311.1517 -61183.8424 -36514.0589 311.2608 -253.0611 -238.3553 351217.7917 4.0665 3.0937 PRESSURE: 40863000 144.077 273.664 0.277905 273.664 -31.6272 74.7907 0.277904 74.7907 -86.7936 GPRESSURE: 40863000 231.704 191.432 17.4814 212.103 76.6206 48.9526 38.0722 80.391 -159.741 PRESSAVG: 40863000 57.6024 -90.0563 -21.1488 -90.0563 -35.2983 17.8667 -21.1488 17.8667 -3.04094 GPRESSAVG: 40863000 57.1784 -90.3431 -22.0626 -89.716 -36.4547 17.6777 -21.3435 18.2867 -0.696259 TIMING: 40863000 CPU: 20161.5, 0.00926609/step Wall: 20161.5, 0.00926609/step, 23.5179 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40863000 1922.7241 10578.3799 6834.3029 87.3016 -81059.3932 484.5456 0.0000 0.0000 24563.9651 -36588.1740 312.1621 -61152.1391 -36407.3507 311.8098 8.5520 49.5276 351761.2527 6.4211 6.6758 LDB: ============= START OF LOAD BALANCING ============== 20166.8 LDB: ============== END OF LOAD BALANCING =============== 20166.8 LDB: =============== DONE WITH MIGRATION ================ 20166.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20167.1 LDB: Largest compute 454 load 0.042718 is 13.0% of average load 0.329594 LDB: Average compute 0.011234 is 3.4% of average load 0.329594 LDB: TIME 20167.2 LOAD: AVG 0.329594 MAX 0.355065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20167.2 LOAD: AVG 0.329594 MAX 0.355065 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20167.2 LOAD: AVG 0.329594 MAX 0.346721 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20167.2 LDB: =============== DONE WITH MIGRATION ================ 20167.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40863500 -140.87 -59.8263 -85.0088 -59.8263 -420.658 200.864 -85.0088 200.864 -216.675 GPRESSURE: 40863500 -75.5474 -76.3472 -176.435 -161.826 -353.62 55.7953 -210.954 41.7943 -309.296 PRESSAVG: 40863500 20.8594 -46.2384 12.4347 -46.2384 -8.46676 -87.8273 12.4347 -87.8273 21.9105 GPRESSAVG: 40863500 22.1683 -46.8782 12.4715 -47.0655 -8.18574 -90.0121 10.2124 -87.8468 21.8672 TIMING: 40863500 CPU: 20166.2, 0.00928138/step Wall: 20166.2, 0.00928138/step, 23.5554 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40863500 1924.9988 10378.8219 6890.7329 85.8654 -81109.1309 529.1603 0.0000 0.0000 24344.5905 -36954.9610 309.3742 -61299.5515 -36773.8597 310.5844 -259.4012 -246.1547 351672.7174 11.4343 11.9499 PRESSURE: 40864000 67.8956 104.455 -251.318 104.455 262.361 129.808 -251.318 129.808 -316.485 GPRESSURE: 40864000 208.681 101.536 -32.5675 24.657 279.068 -80.8829 -453.106 186.346 -314.591 PRESSAVG: 40864000 -83.8479 -17.0156 -46.9246 -17.0156 -6.61303 -15.5767 -46.9246 -15.5767 13.3536 GPRESSAVG: 40864000 -83.7605 -15.8302 -46.4211 -17.3147 -5.95149 -15.0141 -46.6507 -13.8784 13.4126 TIMING: 40864000 CPU: 20170.8, 0.00926803/step Wall: 20170.8, 0.00926803/step, 23.5202 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40864000 1938.3900 10514.8186 6886.3798 94.6972 -81287.8848 533.5897 0.0000 0.0000 24285.1159 -37034.8936 308.6184 -61320.0096 -36862.1229 309.4678 4.5906 57.7191 350979.0381 -25.7024 -25.4331 PRESSURE: 40864500 -433.44 -61.5435 -67.5557 -61.5435 -108.004 60.9285 -67.5557 60.9285 -94.5982 GPRESSURE: 40864500 -342.223 -185.902 -4.32067 -144.807 -243.556 90.2104 18.2601 172.918 -5.8771 PRESSAVG: 40864500 13.5611 -37.9824 -11.547 -37.9824 -26.8077 0.586972 -11.547 0.586972 -14.0538 GPRESSAVG: 40864500 13.7506 -37.5486 -11.2432 -38.7087 -27.1437 0.855726 -10.274 -0.0164949 -14.4457 TIMING: 40864500 CPU: 20175.5, 0.0092635/step Wall: 20175.5, 0.0092635/step, 23.5074 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40864500 1869.0639 10301.0942 6842.4176 85.9564 -81264.1902 543.6491 0.0000 0.0000 24506.1936 -37115.8155 311.4279 -61622.0091 -36935.2962 309.1625 -212.0139 -197.2185 350837.0103 -9.1002 -9.2796 LDB: ============= START OF LOAD BALANCING ============== 20181.7 LDB: ============== END OF LOAD BALANCING =============== 20181.7 LDB: =============== DONE WITH MIGRATION ================ 20181.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20182 LDB: Largest compute 1316 load 0.041981 is 12.7% of average load 0.331385 LDB: Average compute 0.011261 is 3.4% of average load 0.331385 LDB: TIME 20182 LOAD: AVG 0.331385 MAX 0.370716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20182 LOAD: AVG 0.331385 MAX 0.370716 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20182 LOAD: AVG 0.331385 MAX 0.349332 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20182 LDB: =============== DONE WITH MIGRATION ================ 20182 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40865000 WRITING COORDINATES TO RESTART FILE AT STEP 40865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40865000 416.859 -211.812 141.353 -211.812 -221.092 -156.269 141.353 -156.269 375.651 GPRESSURE: 40865000 387.953 -287.063 2.38942 -429.102 -135.789 -219.452 23.2758 -177.156 408.876 PRESSAVG: 40865000 3.43244 -74.508 -39.1248 -74.508 -31.8879 45.7543 -39.1248 45.7543 -8.68571 GPRESSAVG: 40865000 2.45605 -73.3981 -41.6435 -74.9353 -29.8297 45.5696 -39.7199 47.1726 -7.68024 TIMING: 40865000 CPU: 20180.2, 0.00941317/step Wall: 20180.2, 0.00941317/step, 23.8859 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40865000 1859.4808 10317.1116 6883.3925 87.1964 -81354.7832 587.3688 0.0000 0.0000 24304.7580 -37315.4750 308.8680 -61620.2330 -37143.0550 308.3494 190.4730 220.3468 349107.2204 -12.3804 -11.6846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40865000 PRESSURE: 40865500 -230.624 21.066 -303.818 21.066 -2.78747 438.352 -303.818 438.352 -268.9 GPRESSURE: 40865500 -227.158 -76.5353 -384.275 121.417 -124.078 418.423 -256.37 357.525 -86.2236 PRESSAVG: 40865500 -5.96547 -58.5935 -56.5726 -58.5935 15.6073 -64.349 -56.5726 -64.349 -26.401 GPRESSAVG: 40865500 -4.16189 -57.1 -54.8501 -57.9277 15.3729 -62.9181 -54.8359 -64.6702 -25.2923 TIMING: 40865500 CPU: 20184.8, 0.00934034/step Wall: 20184.8, 0.00934034/step, 23.6998 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40865500 1918.9831 10538.1341 6856.4254 98.1054 -81509.5996 605.0237 0.0000 0.0000 24118.3168 -37374.6110 306.4987 -61492.9278 -37198.4791 308.6583 -167.4370 -145.8199 349931.3409 -5.5864 -4.6938 PRESSURE: 40866000 -289.879 84.0129 291.869 84.0129 100.509 -244.65 291.869 -244.65 233.359 GPRESSURE: 40866000 -248.084 -56.4093 227.271 13.7308 216.451 -195.269 98.7503 -228.226 129.692 PRESSAVG: 40866000 0.958742 -40.8001 9.0485 -40.8001 26.3888 -60.6628 9.0485 -60.6628 16.2833 GPRESSAVG: 40866000 0.959923 -41.1733 8.2469 -38.4491 27.1195 -61.7643 6.72157 -60.0142 16.0647 TIMING: 40866000 CPU: 20189.5, 0.0094199/step Wall: 20189.5, 0.00941989/step, 23.9004 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40866000 1934.0476 10522.7664 6921.3302 90.1095 -81620.0496 602.3957 0.0000 0.0000 24552.6510 -36996.7492 312.0183 -61549.4002 -36818.7863 310.0100 14.6629 32.6862 349520.5883 14.5436 14.7147 PRESSURE: 40866500 -85.5824 140.945 49.028 140.945 -193.579 -95.0651 49.028 -95.0651 -231.466 GPRESSURE: 40866500 -60.7095 103.693 0.683425 260.872 -68.2816 -117.049 -84.5659 -107.961 -267.164 PRESSAVG: 40866500 15.6482 -20.6792 28.8944 -20.6792 -15.9376 40.5577 28.8944 40.5577 7.88307 GPRESSAVG: 40866500 15.8143 -22.7809 28.518 -22.0181 -14.962 40.828 30.0823 41.1364 8.9719 TIMING: 40866500 CPU: 20194.2, 0.00935723/step Wall: 20194.2, 0.00935723/step, 23.7401 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40866500 1920.6470 10458.1081 6927.7584 96.0913 -81393.8575 590.6648 0.0000 0.0000 24303.4082 -37097.1797 308.8509 -61400.5880 -36918.6958 310.3663 -170.2089 -132.0516 350670.0640 2.5312 3.2747 LDB: ============= START OF LOAD BALANCING ============== 20196.7 LDB: ============== END OF LOAD BALANCING =============== 20196.7 LDB: =============== DONE WITH MIGRATION ================ 20196.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20197.1 LDB: Largest compute 656 load 0.042109 is 12.7% of average load 0.330498 LDB: Average compute 0.011238 is 3.4% of average load 0.330498 LDB: TIME 20197.1 LOAD: AVG 0.330498 MAX 0.356934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20197.1 LOAD: AVG 0.330498 MAX 0.356934 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20197.1 LOAD: AVG 0.330498 MAX 0.347909 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20197.1 LDB: =============== DONE WITH MIGRATION ================ 20197.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40867000 531.695 137.873 77.224 137.873 -30.5069 37.2855 77.224 37.2855 -321.314 GPRESSURE: 40867000 400.936 132.158 -38.5154 137.127 198.421 5.05908 -71.1709 114.062 -304.479 PRESSAVG: 40867000 39.2812 13.2389 15.3028 13.2389 24.9493 44.3299 15.3028 44.3299 1.45664 GPRESSAVG: 40867000 40.2093 13.5061 15.1283 13.7457 25.9627 44.5375 14.0661 43.5767 1.86553 TIMING: 40867000 CPU: 20198.9, 0.00934982/step Wall: 20198.9, 0.00934983/step, 23.72 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40867000 1921.6616 10440.5283 6914.7302 85.1021 -81530.2470 559.7097 0.0000 0.0000 24543.6602 -37064.8549 311.9040 -61608.5150 -36883.1090 310.0407 59.9579 98.2928 349225.0395 21.8957 22.6792 PRESSURE: 40867500 543.393 8.74815 -226.808 8.74815 421.397 -233.84 -226.808 -233.84 767.752 GPRESSURE: 40867500 595.639 36.4587 -236.897 -190.906 423.751 -102.644 116.83 -325.487 717.64 PRESSAVG: 40867500 30.7524 -43.2975 46.4102 -43.2975 15.0951 18.7578 46.4102 18.7578 20.978 GPRESSAVG: 40867500 30.1252 -43.7817 46.7279 -44.8878 14.274 19.8579 47.0612 18.1758 20.6722 TIMING: 40867500 CPU: 20203.5, 0.00927613/step Wall: 20203.5, 0.00927613/step, 23.5317 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40867500 1821.9342 10531.1031 6883.2126 93.4258 -81568.8634 693.1899 0.0000 0.0000 24475.9364 -37070.0614 311.0434 -61545.9978 -36896.8518 310.4395 577.5139 579.0101 350493.9268 22.2752 21.6905 PRESSURE: 40868000 -146.441 122.06 195.286 122.06 -497.872 345.782 195.286 345.782 -572.614 GPRESSURE: 40868000 -58.2712 120.687 30.2395 192.226 -513.138 324.953 197.197 -90.8624 -609.566 PRESSAVG: 40868000 -48.4763 -63.4142 48.7979 -63.4142 -19.0473 16.7983 48.7979 16.7983 1.5501 GPRESSAVG: 40868000 -47.9712 -66.3198 47.6003 -64.3405 -21.1446 15.5559 51.3523 17.8588 0.74743 TIMING: 40868000 CPU: 20208.2, 0.00930259/step Wall: 20208.2, 0.00930259/step, 23.5976 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40868000 1893.9664 10434.1245 6819.2555 83.3483 -81439.3226 564.0815 0.0000 0.0000 24448.6040 -37195.9424 310.6960 -61644.5464 -37011.9757 309.6528 -405.6423 -393.6586 350899.9078 -21.9912 -22.7895 LDB: ============= START OF LOAD BALANCING ============== 20211.6 LDB: ============== END OF LOAD BALANCING =============== 20211.6 LDB: =============== DONE WITH MIGRATION ================ 20211.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20211.9 LDB: Largest compute 1316 load 0.041663 is 12.7% of average load 0.329345 LDB: Average compute 0.011238 is 3.4% of average load 0.329345 LDB: TIME 20211.9 LOAD: AVG 0.329345 MAX 0.355189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20212 LOAD: AVG 0.329345 MAX 0.355189 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20212 LOAD: AVG 0.329345 MAX 0.346811 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20212 LDB: =============== DONE WITH MIGRATION ================ 20212 Info: useSync: 1 useProxySync: 0 PRESSURE: 40868500 481.442 -88.4702 -31.7724 -88.4702 -72.8831 558.741 -31.7724 558.741 -187.034 GPRESSURE: 40868500 482.587 -167.871 40.122 -48.4112 -29.0919 502.227 -70.1428 484.285 -133.073 PRESSAVG: 40868500 53.9964 -77.1895 15.6004 -77.1895 -73.6144 84.7079 15.6004 84.7079 13.128 GPRESSAVG: 40868500 54.7439 -77.603 13.8556 -78.6008 -73.3545 84.8865 16.2448 86.4362 15.1973 TIMING: 40868500 CPU: 20212.8, 0.00929846/step Wall: 20212.8, 0.00929846/step, 23.5858 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40868500 1922.7924 10461.8645 6882.5209 81.8213 -81342.3132 731.5542 0.0000 0.0000 24379.9399 -36881.8201 309.8234 -61261.7600 -36704.5509 309.9362 73.8417 106.8074 351339.3497 -2.1634 -1.1378 PRESSURE: 40869000 254.868 219.983 75.0944 219.983 54.489 193.492 75.0944 193.492 -15.5169 GPRESSURE: 40869000 279.491 199.781 183.59 -29.2005 27.6074 291.873 -45.0653 175.639 11.6202 PRESSAVG: 40869000 22.81 25.6753 -6.02083 25.6753 1.29461 25.4621 -6.02083 25.4621 -13.9911 GPRESSAVG: 40869000 23.0179 27.1224 -6.25929 24.5879 1.17934 23.5061 -5.04081 25.1836 -14.7473 TIMING: 40869000 CPU: 20217.4, 0.00919227/step Wall: 20217.4, 0.00919228/step, 23.3152 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40869000 1889.7142 10474.5343 6900.9146 100.8913 -81424.3842 727.2118 0.0000 0.0000 24407.0699 -36924.0481 310.1682 -61331.1180 -36754.4694 310.1140 97.9466 106.2396 350145.9388 3.3712 3.1500 PRESSURE: 40869500 -181.116 190.558 80.1814 190.558 154.256 54.5903 80.1814 54.5903 153.193 GPRESSURE: 40869500 63.8366 154.044 -8.21294 301.043 57.9383 -20.1541 107.31 56.6855 92.2605 PRESSAVG: 40869500 11.5234 -59.2224 4.93878 -59.2224 33.0561 -10.6111 4.93878 -10.6111 -9.31073 GPRESSAVG: 40869500 12.1872 -59.0857 5.16817 -60.3697 33.7508 -8.70306 6.15915 -10.6155 -9.57461 TIMING: 40869500 CPU: 20222, 0.00922849/step Wall: 20222, 0.00922849/step, 23.4058 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40869500 1858.2057 10492.3988 6861.6408 100.2534 -81335.7584 555.8480 0.0000 0.0000 24515.7047 -36951.7071 311.5488 -61467.4118 -36776.0706 310.9687 42.1112 71.3451 349691.8035 11.7563 12.1211 LDB: ============= START OF LOAD BALANCING ============== 20226.4 LDB: ============== END OF LOAD BALANCING =============== 20226.4 LDB: =============== DONE WITH MIGRATION ================ 20226.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20226.7 LDB: Largest compute 1084 load 0.040363 is 12.2% of average load 0.331187 LDB: Average compute 0.011283 is 3.4% of average load 0.331187 LDB: TIME 20226.7 LOAD: AVG 0.331187 MAX 0.356757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20226.7 LOAD: AVG 0.331187 MAX 0.356757 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20226.7 LOAD: AVG 0.331187 MAX 0.349053 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20226.7 LDB: =============== DONE WITH MIGRATION ================ 20226.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40870000 WRITING COORDINATES TO RESTART FILE AT STEP 40870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40870000 220.419 -49.4491 -108.847 -49.4491 765.702 -133.828 -108.847 -133.828 -131.959 GPRESSURE: 40870000 258.274 -97.4352 -88.5988 22.1638 653.919 -300.763 -196.37 -92.8375 -24.909 PRESSAVG: 40870000 88.9593 -39.3232 5.13199 -39.3232 -59.7845 -35.6187 5.13199 -35.6187 10.2038 GPRESSAVG: 40870000 88.8449 -38.3001 6.01092 -40.9402 -57.7025 -37.05 1.4481 -35.7351 11.3638 TIMING: 40870000 CPU: 20226.7, 0.00936257/step Wall: 20226.7, 0.00936257/step, 23.7445 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40870000 1949.1433 10418.7315 6867.9832 86.8930 -81521.9188 726.8082 0.0000 0.0000 24515.9316 -36956.4281 311.5516 -61472.3597 -36775.5007 310.5095 284.7207 295.7611 349821.0432 13.1262 14.1687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40870000 PRESSURE: 40870500 -99.2643 70.6113 200.105 70.6113 -309.587 322.725 200.105 322.725 278.865 GPRESSURE: 40870500 -90.1738 204.639 218.721 -69.88 -268.303 167.513 191.507 204.877 278.141 PRESSAVG: 40870500 99.8139 -28.0882 23.2742 -28.0882 -11.1672 42.41 23.2742 42.41 -23.4668 GPRESSAVG: 40870500 100.528 -28.3574 21.6435 -27.956 -9.9916 44.0114 25.1616 41.0966 -22.665 TIMING: 40870500 CPU: 20231.4, 0.00930112/step Wall: 20231.4, 0.00930112/step, 23.5874 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40870500 1911.5932 10370.3267 6847.7855 83.3176 -81189.4703 523.6631 0.0000 0.0000 24350.6378 -37102.1464 309.4511 -61452.7842 -36918.2192 310.2329 -43.3288 -26.7786 351745.1261 21.7266 22.6237 PRESSURE: 40871000 383.84 0.934286 47.6791 0.934286 -420.155 99.6503 47.6791 99.6503 -160.324 GPRESSURE: 40871000 351.7 86.8782 114.296 -136.005 -373.032 47.4789 -51.1505 168.265 -90.2365 PRESSAVG: 40871000 85.9665 -5.99074 -10.2794 -5.99074 -58.0768 65.1629 -10.2794 65.1629 1.46361 GPRESSAVG: 40871000 86.2851 -5.8897 -11.3748 -6.1229 -56.8906 65.1046 -9.98304 66.3443 0.265527 TIMING: 40871000 CPU: 20236, 0.00931713/step Wall: 20236, 0.00931713/step, 23.6267 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40871000 1887.1930 10394.7834 6961.0268 91.6271 -81434.1877 590.3035 0.0000 0.0000 24355.6637 -37153.5903 309.5149 -61509.2540 -36976.2673 309.2820 -65.5462 -37.1893 350880.7882 9.7844 9.8867 LDB: ============= START OF LOAD BALANCING ============== 20241.3 LDB: ============== END OF LOAD BALANCING =============== 20241.3 LDB: =============== DONE WITH MIGRATION ================ 20241.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20241.6 LDB: Largest compute 3020 load 0.039804 is 12.1% of average load 0.330281 LDB: Average compute 0.011257 is 3.4% of average load 0.330281 LDB: TIME 20241.6 LOAD: AVG 0.330281 MAX 0.361455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20241.6 LOAD: AVG 0.330281 MAX 0.361455 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20241.6 LOAD: AVG 0.330281 MAX 0.348042 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20241.6 LDB: =============== DONE WITH MIGRATION ================ 20241.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40871500 -708.169 158.838 259.36 158.838 -168.447 -257.176 259.36 -257.176 42.7537 GPRESSURE: 40871500 -498.817 20.849 165.153 312.248 -313.643 -290.857 294.215 -76.2438 44.186 PRESSAVG: 40871500 56.8585 -35.4928 6.15147 -35.4928 -33.5766 71.1735 6.15147 71.1735 6.43691 GPRESSAVG: 40871500 57.0159 -35.4188 6.66072 -34.7763 -33.1614 68.9919 5.18726 71.6687 4.29209 TIMING: 40871500 CPU: 20240.7, 0.00924889/step Wall: 20240.7, 0.00924889/step, 23.4524 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40871500 1907.6518 10413.3358 6882.6172 96.0477 -81638.1096 669.3772 0.0000 0.0000 24470.4413 -37198.6386 310.9736 -61669.0798 -37013.8611 310.1032 -277.9541 -256.0911 350558.5174 9.9063 9.3822 PRESSURE: 40872000 -156.926 -182.505 257.266 -182.505 -162.6 27.1545 257.266 27.1545 199.711 GPRESSURE: 40872000 -63.1487 -203.706 258.334 -139.768 -153.755 178.343 92.011 -23.0025 172.796 PRESSAVG: 40872000 -37.9948 -43.2661 73.1989 -43.2661 28.804 30.7321 73.1989 30.7321 -15.289 GPRESSAVG: 40872000 -39.4568 -44.5886 71.7961 -43.643 27.1252 30.9832 70.96 29.821 -16.0273 TIMING: 40872000 CPU: 20245.3, 0.00923292/step Wall: 20245.3, 0.00923292/step, 23.4106 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40872000 1957.5653 10476.9424 6885.9837 99.5538 -81688.5904 623.3803 0.0000 0.0000 24203.2388 -37441.9260 307.5779 -61645.1648 -37272.8333 309.5067 -39.9384 -14.7028 350171.9688 -8.1599 -9.4530 PRESSURE: 40872500 4.22011 43.3249 370.558 43.3249 234.997 -195.887 370.558 -195.887 -137.846 GPRESSURE: 40872500 -30 -183.231 283.414 57.7082 133.266 -128.792 272.038 -209.971 33.5853 PRESSAVG: 40872500 -10.9721 -55.9716 2.15224 -55.9716 21.6952 41.6181 2.15224 41.6181 3.71007 GPRESSAVG: 40872500 -11.7902 -55.4047 2.80902 -55.7872 20.6076 41.7884 0.992959 43.2905 5.03128 TIMING: 40872500 CPU: 20249.9, 0.00926589/step Wall: 20249.9, 0.00926589/step, 23.4929 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40872500 1877.2136 10419.9260 6884.8940 96.6730 -81634.1574 673.0010 0.0000 0.0000 24349.0662 -37333.3837 309.4311 -61682.4499 -37146.6567 309.4581 33.7903 45.6173 350031.6718 4.8111 4.6162 LDB: ============= START OF LOAD BALANCING ============== 20256.1 LDB: ============== END OF LOAD BALANCING =============== 20256.1 LDB: =============== DONE WITH MIGRATION ================ 20256.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20256.4 LDB: Largest compute 656 load 0.041317 is 12.5% of average load 0.329868 LDB: Average compute 0.011252 is 3.4% of average load 0.329868 LDB: TIME 20256.4 LOAD: AVG 0.329868 MAX 0.354812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20256.4 LOAD: AVG 0.329868 MAX 0.354812 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20256.4 LOAD: AVG 0.329868 MAX 0.347561 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20256.4 LDB: =============== DONE WITH MIGRATION ================ 20256.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40873000 -237.397 187.532 -76.9978 187.532 -357.355 -249.962 -76.9978 -249.962 -58.136 GPRESSURE: 40873000 -234.793 123.905 -73.6722 49.8041 -220.941 -210.833 -125.375 -184.888 -77.4519 PRESSAVG: 40873000 27.1057 -27.8605 -45.5939 -27.8605 -54.0339 18.8983 -45.5939 18.8983 31.2921 GPRESSAVG: 40873000 28.6276 -28.1694 -46.133 -27.7407 -52.6691 18.8438 -44.9822 16.2504 30.2594 TIMING: 40873000 CPU: 20254.5, 0.0092633/step Wall: 20254.5, 0.0092633/step, 23.485 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40873000 1935.7909 10318.6979 6890.2604 79.1156 -81211.4723 557.7294 0.0000 0.0000 24081.5868 -37348.2913 306.0319 -61429.8781 -37174.9601 308.2677 -217.6294 -177.7286 350961.2996 1.4546 2.0726 PRESSURE: 40873500 30.7464 -178.103 55.3699 -178.103 239.129 -101.893 55.3699 -101.893 -43.7048 GPRESSURE: 40873500 -91.3158 -102.53 78.1269 -363.419 335.338 -22.2048 -78.6585 -73.0977 21.8424 PRESSAVG: 40873500 -43.8865 -44.2466 -55.4573 -44.2466 -19.4081 8.08869 -55.4573 8.08869 6.45207 GPRESSAVG: 40873500 -44.5192 -43.8994 -55.7734 -43.1092 -20.0402 8.01838 -56.9452 9.01739 5.04464 TIMING: 40873500 CPU: 20259.1, 0.00921237/step Wall: 20259.1, 0.00921237/step, 23.3546 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40873500 1896.5047 10310.6454 6905.4351 95.2675 -81328.0513 465.9433 0.0000 0.0000 24346.8196 -37307.4355 309.4026 -61654.2551 -37122.2722 309.0982 75.3901 88.6217 348766.2597 -18.9475 -19.8382 PRESSURE: 40874000 -290.586 35.9842 180.51 35.9842 -270.378 -363.714 180.51 -363.714 -668.033 GPRESSURE: 40874000 -291.499 -70.8241 -2.66837 7.72404 -14.5436 -350.933 233 -306.983 -854.564 PRESSAVG: 40874000 -24.3645 56.4725 -3.76198 56.4725 -6.20873 25.527 -3.76198 25.527 31.4891 GPRESSAVG: 40874000 -24.8549 56.9539 -3.65925 58.0334 -4.70984 25.7526 -3.96158 26.3745 30.0096 TIMING: 40874000 CPU: 20263.8, 0.00921883/step Wall: 20263.8, 0.00921883/step, 23.3697 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40874000 1922.2557 10411.7364 6932.3820 84.7051 -81282.9398 447.3793 0.0000 0.0000 24425.0037 -37059.4776 310.3961 -61484.4813 -36879.0386 309.5586 -409.6657 -386.8690 350357.3875 0.3053 0.1483 PRESSURE: 40874500 -83.8685 -386.943 -2.61156 -386.943 -206.95 -261.14 -2.61156 -261.14 -97.4355 GPRESSURE: 40874500 -61.6595 -419.177 -51.6522 -412.549 -135.495 -309.638 -172.481 -265.998 -122.893 PRESSAVG: 40874500 -3.72431 -30.6364 -23.5554 -30.6364 -1.28423 91.7642 -23.5554 91.7642 -6.4109 GPRESSAVG: 40874500 -5.10541 -31.4206 -24.6888 -31.3257 -3.06763 91.9792 -22.3837 90.3461 -5.34281 TIMING: 40874500 CPU: 20268.4, 0.00921443/step Wall: 20268.4, 0.00921442/step, 23.3573 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40874500 1922.4406 10443.9120 6848.7195 88.3079 -81606.1050 716.7650 0.0000 0.0000 24253.8669 -37332.0932 308.2213 -61585.9600 -37152.8818 309.1033 -129.4181 -106.6827 349744.9633 -3.8065 -4.5053 LDB: ============= START OF LOAD BALANCING ============== 20270.8 LDB: ============== END OF LOAD BALANCING =============== 20270.8 LDB: =============== DONE WITH MIGRATION ================ 20270.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20271.2 LDB: Largest compute 3083 load 0.043675 is 13.2% of average load 0.329829 LDB: Average compute 0.011266 is 3.4% of average load 0.329829 LDB: TIME 20271.2 LOAD: AVG 0.329829 MAX 0.352544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20271.2 LOAD: AVG 0.329829 MAX 0.352544 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20271.2 LOAD: AVG 0.329829 MAX 0.347693 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20271.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20271.2 WRITING COORDINATES TO DCD FILE AT STEP 40875000 WRITING COORDINATES TO RESTART FILE AT STEP 40875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40875000 246.595 -135.293 -237.37 -135.293 567.282 -252.543 -237.37 -252.543 250.562 GPRESSURE: 40875000 183.495 -152.45 -256.506 -28.4832 671.559 -109.371 -306.233 -370.784 329.457 PRESSAVG: 40875000 -88.5681 22.9425 -28.363 22.9425 28.8554 -1.73176 -28.363 -1.73176 12.0106 GPRESSAVG: 40875000 -87.3944 24.9772 -25.1509 22.6211 28.3286 -4.38353 -29.5307 1.82157 12.325 TIMING: 40875000 CPU: 20273, 0.00924677/step Wall: 20273, 0.00924677/step, 23.438 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40875000 1903.3990 10367.7053 6847.0877 88.6994 -81319.2521 694.9550 0.0000 0.0000 24372.2009 -37045.2047 309.7251 -61417.4057 -36868.7537 308.9762 354.8128 394.8368 350460.3067 -15.9007 -15.5803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40875000 PRESSURE: 40875500 -324.693 26.784 150.952 26.784 354.92 94.8562 150.952 94.8562 -623.737 GPRESSURE: 40875500 -280.202 -93.204 63.9357 168.691 272.148 160.088 208.867 56.7319 -547.419 PRESSAVG: 40875500 51.8293 0.448981 -27.3745 0.448981 -35.6982 -56.5168 -27.3745 -56.5168 -12.6531 GPRESSAVG: 40875500 53.9825 0.698579 -27.8251 -0.0739384 -36.4746 -57.8476 -26.2837 -57.6886 -11.099 TIMING: 40875500 CPU: 20277.6, 0.00926896/step Wall: 20277.6, 0.00926896/step, 23.4929 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40875500 1880.0933 10454.1523 6882.0124 92.6368 -81417.0499 455.9382 0.0000 0.0000 24293.6165 -37358.6003 308.7264 -61652.2169 -37188.7131 308.5762 -197.8370 -185.1578 350745.2077 1.1594 2.1363 PRESSURE: 40876000 49.9872 202.232 -263.286 202.232 124.703 142.099 -263.286 142.099 -42.6641 GPRESSURE: 40876000 97.98 -35.8419 -177.971 332.266 150.774 215.845 -266.769 93.8089 -72.2977 PRESSAVG: 40876000 -24.7871 -47.1524 32.9419 -47.1524 15.6475 20.5209 32.9419 20.5209 -0.745652 GPRESSAVG: 40876000 -26.5447 -48.5301 34.6382 -47.567 15.8456 22.1471 32.964 22.1502 -1.24125 TIMING: 40876000 CPU: 20282.2, 0.00923486/step Wall: 20282.2, 0.00923487/step, 23.4053 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40876000 1916.2492 10422.5830 6838.1964 91.0165 -81486.7096 686.3572 0.0000 0.0000 24465.8567 -37066.4507 310.9153 -61532.3074 -36889.1066 309.0552 44.0087 58.8186 348965.9166 -3.2951 -3.9801 LDB: ============= START OF LOAD BALANCING ============== 20285.6 LDB: ============== END OF LOAD BALANCING =============== 20285.6 LDB: =============== DONE WITH MIGRATION ================ 20285.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20286 LDB: Largest compute 3232 load 0.040025 is 12.1% of average load 0.330262 LDB: Average compute 0.011266 is 3.4% of average load 0.330262 LDB: TIME 20286 LOAD: AVG 0.330262 MAX 0.356494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20286 LOAD: AVG 0.330262 MAX 0.356494 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20286 LOAD: AVG 0.330262 MAX 0.34811 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20286 LDB: =============== DONE WITH MIGRATION ================ 20286 Info: useSync: 1 useProxySync: 0 PRESSURE: 40876500 -18.463 85.6661 110.712 85.6661 339.463 -184.526 110.712 -184.526 -251.009 GPRESSURE: 40876500 -19.2305 -15.7142 80.5241 76.8718 391.71 -119.57 31.403 -202.271 -207.674 PRESSAVG: 40876500 24.7372 -44.9371 -40.9485 -44.9371 25.2119 -14.8455 -40.9485 -14.8455 40.8801 GPRESSAVG: 40876500 26.5702 -45.1469 -40.5655 -44.0533 24.4776 -14.404 -40.9887 -13.5816 41.1114 TIMING: 40876500 CPU: 20286.9, 0.00929518/step Wall: 20286.9, 0.00929518/step, 23.5568 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40876500 1914.8600 10471.1314 6896.4206 102.9472 -81471.6761 640.2557 0.0000 0.0000 24309.1528 -37136.9084 308.9239 -61446.0612 -36966.7579 310.1084 23.3302 54.9353 350019.4946 30.2764 30.7197 PRESSURE: 40877000 291.594 205.849 290.13 205.849 391.506 53.2543 290.13 53.2543 66.4695 GPRESSURE: 40877000 266.59 112.918 275.199 149.911 388.495 -12.059 56.1966 190.644 197.232 PRESSAVG: 40877000 -31.6092 -13.3721 -45.5292 -13.3721 15.1721 8.47951 -45.5292 8.47951 12.1745 GPRESSAVG: 40877000 -32.3107 -13.9997 -45.3894 -14.1005 13.9979 8.40741 -48.0199 8.36681 12.3163 TIMING: 40877000 CPU: 20291.5, 0.00928594/step Wall: 20291.5, 0.00928594/step, 23.5321 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40877000 1883.8741 10476.9566 6856.9463 92.6806 -81543.2758 632.4935 0.0000 0.0000 24470.6170 -37129.7077 310.9758 -61600.3248 -36946.2361 309.6585 249.8566 284.1058 348774.9890 -1.4209 -1.9989 PRESSURE: 40877500 368.067 -559.113 80.2342 -559.113 -130.676 168.844 80.2342 168.844 96.2143 GPRESSURE: 40877500 315.654 -460.943 -51.428 -511.334 -120.251 123.449 67.76 184.078 146.949 PRESSAVG: 40877500 -1.26295 0.0135021 1.11002 0.0135021 -29.0352 41.024 1.11002 41.024 28.1041 GPRESSAVG: 40877500 0.409731 -1.83552 0.365269 -0.282651 -29.8109 40.6335 -0.692814 39.9719 29.1113 TIMING: 40877500 CPU: 20296.2, 0.00931496/step Wall: 20296.2, 0.00931496/step, 23.6044 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40877500 1913.9944 10548.5345 6853.7834 89.1122 -81549.0356 694.0074 0.0000 0.0000 24357.4521 -37092.1516 309.5377 -61449.6037 -36910.0153 310.5198 111.2019 114.1172 349364.6435 -0.7313 -0.0966 LDB: ============= START OF LOAD BALANCING ============== 20300.5 LDB: ============== END OF LOAD BALANCING =============== 20300.5 LDB: =============== DONE WITH MIGRATION ================ 20300.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20300.9 LDB: Largest compute 1084 load 0.043242 is 13.1% of average load 0.329046 LDB: Average compute 0.011235 is 3.4% of average load 0.329046 LDB: TIME 20300.9 LOAD: AVG 0.329046 MAX 0.354769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20300.9 LOAD: AVG 0.329046 MAX 0.354769 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20300.9 LOAD: AVG 0.329046 MAX 0.346865 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20300.9 LDB: =============== DONE WITH MIGRATION ================ 20300.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40878000 249.032 109.299 -9.58569 109.299 -212.962 150.056 -9.58569 150.056 -94.5223 GPRESSURE: 40878000 120.239 58.7093 -48.5938 186.786 -192.323 50.4814 15.2457 -50.7929 98.0816 PRESSAVG: 40878000 39.1295 -25.2207 -81.0003 -25.2207 -71.3303 82.9173 -81.0003 82.9173 9.55263 GPRESSAVG: 40878000 38.4587 -25.8117 -80.7859 -25.7564 -72.5894 82.2358 -82.8873 82.1477 9.15356 TIMING: 40878000 CPU: 20300.8, 0.00928457/step Wall: 20300.8, 0.00928457/step, 23.5261 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40878000 1945.7468 10472.3421 6809.9571 91.7628 -81229.3185 555.7628 0.0000 0.0000 24342.5420 -37011.2049 309.3482 -61353.7470 -36827.2222 310.1164 -19.4843 8.6661 350808.6412 -7.5494 -8.3257 PRESSURE: 40878500 -3.76096 341.229 -90.4205 341.229 -579.348 391.825 -90.4205 391.825 64.1271 GPRESSURE: 40878500 -15.0263 332.92 -277.685 489.391 -382.868 341.169 -33.8829 254.373 -54.5733 PRESSAVG: 40878500 30.3299 35.0534 -67.2254 35.0534 -21.9962 6.49615 -67.2254 6.49615 -17.5065 GPRESSAVG: 40878500 32.336 33.8932 -68.8852 35.2054 -21.4834 7.92155 -68.4042 7.50609 -17.5324 TIMING: 40878500 CPU: 20305.4, 0.00924699/step Wall: 20305.4, 0.00924699/step, 23.4296 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40878500 1909.0765 10389.4725 6825.2992 86.5137 -81379.1201 544.7673 0.0000 0.0000 24315.7787 -37308.2121 309.0081 -61623.9909 -37125.4941 309.9117 -172.9940 -150.8226 351896.8866 -3.0576 -2.2266 PRESSURE: 40879000 -36.4641 58.3703 20.3611 58.3703 530.264 80.5114 20.3611 80.5114 22.8071 GPRESSURE: 40879000 122.306 52.8897 -77.4137 -69.8279 346.94 51.8894 -28.999 41.2631 79.4159 PRESSAVG: 40879000 41.0913 -21.4076 -24.2816 -21.4076 -12.9396 20.254 -24.2816 20.254 -2.69355 GPRESSAVG: 40879000 40.5769 -20.1836 -23.2746 -23.2282 -12.1536 17.1394 -24.6555 19.8552 -2.0985 TIMING: 40879000 CPU: 20310.1, 0.00920971/step Wall: 20310.1, 0.00920971/step, 23.3338 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40879000 1906.5700 10487.2380 6868.8856 87.6977 -81808.9915 879.7832 0.0000 0.0000 24387.9771 -37190.8399 309.9256 -61578.8170 -37022.7849 309.2576 172.2024 182.8870 350671.0406 8.4861 8.7749 LDB: ============= START OF LOAD BALANCING ============== 20315.3 LDB: ============== END OF LOAD BALANCING =============== 20315.3 LDB: =============== DONE WITH MIGRATION ================ 20315.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20315.7 LDB: Largest compute 454 load 0.040790 is 12.3% of average load 0.331008 LDB: Average compute 0.011275 is 3.4% of average load 0.331008 LDB: TIME 20315.7 LOAD: AVG 0.331008 MAX 0.359792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20315.7 LOAD: AVG 0.331008 MAX 0.359792 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20315.7 LOAD: AVG 0.331008 MAX 0.348795 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20315.7 LDB: =============== DONE WITH MIGRATION ================ 20315.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40879500 240.567 -123.773 -10.9411 -123.773 316.751 -191.214 -10.9411 -191.214 346.578 GPRESSURE: 40879500 300.403 65.8997 71.1244 -80.0049 305.073 -209.529 87.2104 -228.432 386.754 PRESSAVG: 40879500 46.6466 31.8008 49.3768 31.8008 -66.7954 -8.24912 49.3768 -8.24912 24.8704 GPRESSAVG: 40879500 47.3892 31.9463 47.3875 31.7426 -67.3185 -8.05077 49.9665 -6.7776 24.4881 TIMING: 40879500 CPU: 20314.7, 0.00929024/step Wall: 20314.7, 0.00929024/step, 23.5366 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40879500 1889.0252 10374.8345 6859.3932 88.0315 -81348.4823 557.1354 0.0000 0.0000 24516.5185 -37063.5440 311.5591 -61580.0625 -36883.5123 310.2383 301.2988 330.7434 350785.8717 1.5738 1.5196 WRITING COORDINATES TO DCD FILE AT STEP 40880000 WRITING COORDINATES TO RESTART FILE AT STEP 40880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40880000 87.7986 -39.3196 -107.565 -39.3196 -398.854 -55.544 -107.565 -55.544 -179.354 GPRESSURE: 40880000 219.717 -78.1407 5.10108 -18.7871 -441.659 -30.7295 -124.188 102.531 -209.323 PRESSAVG: 40880000 28.3574 68.608 -40.8832 68.608 -46.2424 -10.7649 -40.8832 -10.7649 -0.807003 GPRESSAVG: 40880000 29.4057 70.1819 -40.2541 66.0323 -45.8823 -10.377 -41.1007 -12.8369 -1.31537 TIMING: 40880000 CPU: 20319.3, 0.00930237/step Wall: 20319.3, 0.00930237/step, 23.566 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40880000 1958.1298 10419.1288 6855.0772 79.9553 -81595.7759 680.9355 0.0000 0.0000 24258.6116 -37343.9377 308.2816 -61602.5494 -37176.2985 310.5005 -163.4697 -143.7553 349688.1086 -6.2306 -5.9306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40880000 PRESSURE: 40880500 73.0914 55.7464 106.89 55.7464 88.0701 -465.112 106.89 -465.112 130.692 GPRESSURE: 40880500 127.411 -3.44595 41.0337 -67.9812 67.455 -343.665 138.898 -507.667 159.183 PRESSAVG: 40880500 29.3288 3.81965 28.9548 3.81965 -36.5716 1.29822 28.9548 1.29822 -27.3518 GPRESSAVG: 40880500 29.658 4.17207 29.927 3.74173 -36.5267 0.392217 27.9327 3.75353 -28.2261 TIMING: 40880500 CPU: 20324, 0.00928863/step Wall: 20324, 0.00928862/step, 23.5299 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40880500 1915.0679 10426.7551 6888.0124 94.5064 -81819.9169 870.8994 0.0000 0.0000 24281.2979 -37343.3779 308.5699 -61624.6757 -37166.7147 309.7588 97.2846 118.0163 350948.9033 -11.5315 -11.6983 LDB: ============= START OF LOAD BALANCING ============== 20330.2 LDB: ============== END OF LOAD BALANCING =============== 20330.2 LDB: =============== DONE WITH MIGRATION ================ 20330.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20330.5 LDB: Largest compute 3084 load 0.042952 is 13.0% of average load 0.329987 LDB: Average compute 0.011275 is 3.4% of average load 0.329987 LDB: TIME 20330.5 LOAD: AVG 0.329987 MAX 0.353883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20330.5 LOAD: AVG 0.329987 MAX 0.353883 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20330.5 LOAD: AVG 0.329987 MAX 0.347378 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20330.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20330.5 PRESSURE: 40881000 -168.64 -82.4658 -309.307 -82.4658 -536.843 -178.671 -309.307 -178.671 -235.446 GPRESSURE: 40881000 -213.005 -131.148 -231.236 -105.543 -410.056 -80.1846 -485.6 -182.564 -326.547 PRESSAVG: 40881000 72.8184 13.2473 -42.6357 13.2473 -116.504 -0.306357 -42.6357 -0.306357 -16.0207 GPRESSAVG: 40881000 73.0017 14.092 -42.0562 12.4866 -116.921 1.69475 -39.3045 -1.06086 -15.1149 TIMING: 40881000 CPU: 20328.6, 0.00928179/step Wall: 20328.6, 0.00928179/step, 23.5113 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40881000 1892.4380 10537.2061 6851.0535 91.9735 -81042.7465 246.7810 0.0000 0.0000 24459.1156 -36964.1788 310.8296 -61423.2944 -36782.7979 310.1231 -313.6428 -316.5359 350304.6655 -19.9021 -19.6781 PRESSURE: 40881500 289.064 64.3761 -190.65 64.3761 3.81882 20.0602 -190.65 20.0602 729.135 GPRESSURE: 40881500 334.218 -126.235 -211.834 147.775 18.6738 -16.093 -55.0171 67.7969 778.517 PRESSAVG: 40881500 3.06562 13.6858 -31.1679 13.6858 -29.1331 -9.00972 -31.1679 -9.00972 -0.186308 GPRESSAVG: 40881500 2.93893 12.726 -30.4923 12.8012 -31.0683 -6.9924 -31.1374 -7.1697 1.69241 TIMING: 40881500 CPU: 20333.3, 0.00928/step Wall: 20333.3, 0.00928/step, 23.5055 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40881500 1957.0423 10298.9917 6869.7435 92.0463 -81537.8934 727.8888 0.0000 0.0000 24430.8540 -37161.3269 310.4705 -61592.1809 -36984.2187 310.6703 340.6728 377.1365 350686.8224 -8.7513 -8.8123 PRESSURE: 40882000 388.681 -46.7629 30.0494 -46.7629 267.691 -96.5716 30.0494 -96.5716 -20.3027 GPRESSURE: 40882000 380.075 -188.197 -26.5997 51.0526 366.28 -144.972 -18.8557 -254.254 -46.3788 PRESSAVG: 40882000 25.0415 -9.88762 32.7672 -9.88762 -45.4862 4.95613 32.7672 4.95613 1.67634 GPRESSAVG: 40882000 25.057 -8.79171 31.9974 -7.88998 -45.3932 5.26782 31.8494 5.5808 1.31591 TIMING: 40882000 CPU: 20337.9, 0.00930234/step Wall: 20337.9, 0.00930234/step, 23.5608 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40882000 1900.8411 10321.6553 6911.3395 89.5310 -81397.3946 589.7395 0.0000 0.0000 24349.3959 -37234.8922 309.4353 -61584.2882 -37056.0957 309.1349 212.0230 233.3254 350829.4031 -6.2561 -6.3401 PRESSURE: 40882500 57.0304 -159.247 -23.193 -159.247 -251.764 -288.36 -23.193 -288.36 -490.851 GPRESSURE: 40882500 96.0267 -123.061 36.7809 -270.393 -187.216 -209.875 46.3138 -264.039 -553.488 PRESSAVG: 40882500 28.653 -8.1029 -3.22524 -8.1029 0.621742 -3.60718 -3.22524 -3.60718 15.1335 GPRESSAVG: 40882500 27.6415 -8.08524 -1.64605 -9.17401 1.80233 -4.77056 -4.38086 -2.82548 14.9443 TIMING: 40882500 CPU: 20342.6, 0.00927893/step Wall: 20342.6, 0.00927893/step, 23.5002 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40882500 1854.0728 10390.4720 6908.6474 90.7090 -81244.3379 500.1356 0.0000 0.0000 24235.5153 -37264.7859 307.9881 -61500.3011 -37080.1323 309.9006 -228.5282 -214.8925 349869.1079 14.8028 14.7960 LDB: ============= START OF LOAD BALANCING ============== 20345 LDB: ============== END OF LOAD BALANCING =============== 20345 LDB: =============== DONE WITH MIGRATION ================ 20345 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20345.4 LDB: Largest compute 1140 load 0.039902 is 12.1% of average load 0.330647 LDB: Average compute 0.011264 is 3.4% of average load 0.330647 LDB: TIME 20345.4 LOAD: AVG 0.330647 MAX 0.357251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20345.4 LOAD: AVG 0.330647 MAX 0.357251 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20345.4 LOAD: AVG 0.330647 MAX 0.348516 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20345.4 LDB: =============== DONE WITH MIGRATION ================ 20345.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40883000 35.7882 -215.705 -139.103 -215.705 282.016 -82.055 -139.103 -82.055 -151.645 GPRESSURE: 40883000 28.217 -80.4902 -368.4 115.705 269.043 -161.594 -100.653 -28.484 -69.028 PRESSAVG: 40883000 89.551 37.7782 15.0603 37.7782 27.0895 -6.77423 15.0603 -6.77423 5.46299 GPRESSAVG: 40883000 88.8703 37.566 15.4602 37.746 27.3463 -7.01678 15.2539 -8.33834 5.79936 TIMING: 40883000 CPU: 20347.2, 0.00931314/step Wall: 20347.2, 0.00931314/step, 23.5855 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40883000 1862.8896 10544.3779 6926.0234 85.0737 -81985.3249 917.6387 0.0000 0.0000 24232.6323 -37416.6893 307.9514 -61649.3216 -37250.5397 309.0672 55.3863 76.0772 350460.5343 40.7011 40.6720 PRESSURE: 40883500 -157.106 186.276 -256.572 186.276 -76.2608 -178.263 -256.572 -178.263 -274.354 GPRESSURE: 40883500 -84.3358 44.3596 -182.346 91.5375 -101.258 -175.293 -196.518 -222.689 -296.126 PRESSAVG: 40883500 30.4821 -33.8246 16.3196 -33.8246 21.6023 40.0011 16.3196 40.0011 4.12656 GPRESSAVG: 40883500 30.4261 -35.9836 15.9882 -32.6985 20.625 40.8377 17.8885 39.5045 1.82604 TIMING: 40883500 CPU: 20351.9, 0.0092793/step Wall: 20351.9, 0.0092793/step, 23.4985 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40883500 1900.2402 10487.9243 6879.7074 89.6243 -81658.2383 659.8714 0.0000 0.0000 24244.2346 -37396.6361 308.0989 -61640.8707 -37225.3798 308.8681 -169.2400 -160.5731 350303.9872 18.7370 17.6257 PRESSURE: 40884000 -123.652 536.431 86.3123 536.431 74.8865 328.976 86.3123 328.976 414.671 GPRESSURE: 40884000 -0.502343 577.005 14.2841 435.341 55.0286 394.501 97.6284 424.616 345.758 PRESSAVG: 40884000 6.94887 -23.5198 4.08603 -23.5198 -4.35713 -30.6991 4.08603 -30.6991 18.9883 GPRESSAVG: 40884000 5.50366 -22.1574 3.69553 -25.0144 -3.80011 -29.6065 1.36128 -29.7784 19.6923 TIMING: 40884000 CPU: 20356.5, 0.00932703/step Wall: 20356.5, 0.00932703/step, 23.6181 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40884000 1866.3671 10470.7921 6945.6271 92.5778 -81716.0194 728.3756 0.0000 0.0000 24202.9256 -37409.3543 307.5739 -61612.2798 -37233.4878 308.7356 121.9686 133.4281 349690.4324 7.1934 7.1320 LDB: ============= START OF LOAD BALANCING ============== 20359.9 LDB: ============== END OF LOAD BALANCING =============== 20359.9 LDB: =============== DONE WITH MIGRATION ================ 20359.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20360.3 LDB: Largest compute 238 load 0.042002 is 12.7% of average load 0.330710 LDB: Average compute 0.011272 is 3.4% of average load 0.330710 LDB: TIME 20360.3 LOAD: AVG 0.33071 MAX 0.3593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20360.3 LOAD: AVG 0.33071 MAX 0.3593 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20360.3 LOAD: AVG 0.33071 MAX 0.348238 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20360.3 LDB: =============== DONE WITH MIGRATION ================ 20360.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40884500 57.4166 -169.764 55.0042 -169.764 -158.953 -27.8592 55.0042 -27.8592 277.21 GPRESSURE: 40884500 -19.2046 -207.639 154.331 19.0284 -47.0311 54.0889 0.666813 -197.521 223.85 PRESSAVG: 40884500 13.4449 -10.0893 -23.7769 -10.0893 3.14109 -14.1844 -23.7769 -14.1844 -5.024 GPRESSAVG: 40884500 11.2165 -9.45246 -22.3876 -10.0505 4.70686 -14.9909 -24.5429 -15.6889 -5.46428 TIMING: 40884500 CPU: 20361.2, 0.00934067/step Wall: 20361.2, 0.00934067/step, 23.6514 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40884500 1916.0293 10418.5986 6918.2537 87.5165 -81728.6597 636.5729 0.0000 0.0000 24523.3329 -37228.3559 311.6457 -61751.6888 -37048.5255 309.3350 58.5580 52.5381 349672.3019 3.8540 3.4864 WRITING COORDINATES TO DCD FILE AT STEP 40885000 WRITING COORDINATES TO RESTART FILE AT STEP 40885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40885000 432.376 136.467 -119.735 136.467 283.222 -105.116 -119.735 -105.116 87.2811 GPRESSURE: 40885000 554.984 -1.39626 -251.015 51.1828 287.408 -145.483 -52.316 34.4943 76.6167 PRESSAVG: 40885000 11.8277 -54.8322 5.39339 -54.8322 -17.1301 36.0479 5.39339 36.0479 12.6667 GPRESSAVG: 40885000 10.8682 -56.0035 3.65083 -53.4643 -17.3482 36.2661 8.33208 36.3025 12.9507 TIMING: 40885000 CPU: 20365.9, 0.0093135/step Wall: 20365.9, 0.0093135/step, 23.5813 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40885000 1856.3697 10454.8547 6908.7699 94.8636 -81702.7429 819.2871 0.0000 0.0000 24448.4132 -37120.1848 310.6936 -61568.5980 -36939.8549 309.4358 267.6263 306.3363 350441.8748 2.4548 2.1569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40885000 PRESSURE: 40885500 -744.248 25.199 -345.137 25.199 352.754 -15.7731 -345.137 -15.7731 -291.474 GPRESSURE: 40885500 -603.714 29.4843 -360.145 124.572 348.209 -184.074 -306.93 165.025 -390.796 PRESSAVG: 40885500 2.3018 -32.4324 -23.8717 -32.4324 10.304 25.7491 -23.8717 25.7491 -8.72923 GPRESSAVG: 40885500 0.507447 -30.8096 -23.2495 -31.4895 11.7887 24.4721 -24.6531 26.0296 -6.41009 TIMING: 40885500 CPU: 20370.5, 0.00936726/step Wall: 20370.5, 0.00936726/step, 23.7161 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40885500 1964.7461 10488.0104 6902.9106 95.9145 -81330.2491 529.4400 0.0000 0.0000 24211.2878 -37137.9397 307.6802 -61349.2275 -36956.7240 309.6698 -227.6561 -215.4338 351751.3458 1.2922 1.9620 LDB: ============= START OF LOAD BALANCING ============== 20374.9 LDB: ============== END OF LOAD BALANCING =============== 20374.9 LDB: =============== DONE WITH MIGRATION ================ 20374.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20375.3 LDB: Largest compute 1404 load 0.041578 is 12.6% of average load 0.329340 LDB: Average compute 0.011247 is 3.4% of average load 0.329340 LDB: TIME 20375.3 LOAD: AVG 0.32934 MAX 0.355689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20375.3 LOAD: AVG 0.32934 MAX 0.355689 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20375.3 LOAD: AVG 0.32934 MAX 0.346564 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20375.3 LDB: =============== DONE WITH MIGRATION ================ 20375.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40886000 354.435 -379.191 -299.836 -379.191 18.139 148.133 -299.836 148.133 34.2785 GPRESSURE: 40886000 275.344 -316.916 -227.033 -325.969 235.215 149.569 -179.184 72.8761 -11.3205 PRESSAVG: 40886000 -43.9744 -31.4561 -7.19087 -31.4561 -33.2997 -63.2277 -7.19087 -63.2277 8.22365 GPRESSAVG: 40886000 -44.248 -31.885 -9.0049 -31.8991 -34.4597 -63.9997 -7.51147 -63.7943 10.2581 TIMING: 40886000 CPU: 20375.2, 0.00941266/step Wall: 20375.2, 0.00941266/step, 23.8297 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40886000 1834.8622 10466.9133 6917.6993 84.1889 -81410.4049 658.7114 0.0000 0.0000 24287.2808 -37160.7490 308.6459 -61448.0298 -36988.6936 308.8558 135.6174 166.4129 351363.2510 -23.0168 -22.8165 PRESSURE: 40886500 129.584 -37.9278 -79.7879 -37.9278 -234.503 -326.072 -79.7879 -326.072 235.249 GPRESSURE: 40886500 128.949 17.5578 -76.5469 -262.126 -322.748 -455.06 -6.89899 -167.946 342.38 PRESSAVG: 40886500 16.4706 -31.2007 -8.02067 -31.2007 -44.2843 -61.3091 -8.02067 -61.3091 21.4459 GPRESSAVG: 40886500 17.8649 -27.8425 -6.73283 -32.0914 -46.635 -61.907 -9.25836 -60.7945 20.6363 TIMING: 40886500 CPU: 20380, 0.00946752/step Wall: 20380, 0.00946752/step, 23.9673 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40886500 1902.9130 10492.6912 6940.7375 94.0766 -81353.8019 474.7845 0.0000 0.0000 24366.2252 -37082.3739 309.6492 -61448.5991 -36908.2189 310.0017 43.4435 49.5271 350224.9932 -2.1226 -2.7113 PRESSURE: 40887000 167.242 -238.009 -226.053 -238.009 69.2118 208.659 -226.053 208.659 -428.561 GPRESSURE: 40887000 133.911 -160.698 -240.907 -348.245 159.166 57.9715 -346.592 102.055 -392.283 PRESSAVG: 40887000 97.3667 -25.3613 -25.2153 -25.3613 -8.26342 -32.1811 -25.2153 -32.1811 16.0624 GPRESSAVG: 40887000 95.9934 -28.1186 -25.6456 -24.3107 -6.92302 -31.0013 -24.3732 -33.1174 14.4181 TIMING: 40887000 CPU: 20384.7, 0.00946602/step Wall: 20384.7, 0.00946602/step, 23.9622 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40887000 1915.3145 10512.1127 6887.8128 86.3519 -81674.5549 851.4919 0.0000 0.0000 24299.3714 -37122.0996 308.7996 -61421.4710 -36955.9825 309.9289 -64.0360 -33.0689 351222.4399 35.0552 34.4961 LDB: ============= START OF LOAD BALANCING ============== 20390.1 LDB: ============== END OF LOAD BALANCING =============== 20390.1 LDB: =============== DONE WITH MIGRATION ================ 20390.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20390.4 LDB: Largest compute 3084 load 0.041883 is 12.7% of average load 0.329839 LDB: Average compute 0.011265 is 3.4% of average load 0.329839 LDB: TIME 20390.5 LOAD: AVG 0.329839 MAX 0.368645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20390.5 LOAD: AVG 0.329839 MAX 0.368645 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20390.5 LOAD: AVG 0.329839 MAX 0.347536 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20390.5 LDB: =============== DONE WITH MIGRATION ================ 20390.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40887500 528.208 -110.065 77.7014 -110.065 615.887 73.4557 77.7014 73.4557 374.031 GPRESSURE: 40887500 641.629 -97.9294 -104.433 -77.7269 472.966 115.979 80.5475 -83.3456 401.278 PRESSAVG: 40887500 51.739 11.1231 -57.4467 11.1231 -51.7111 -19.9202 -57.4467 -19.9202 -14.3435 GPRESSAVG: 40887500 52.1948 8.88456 -56.9607 10.7925 -52.5176 -21.2335 -58.1352 -18.2762 -12.8087 TIMING: 40887500 CPU: 20389.5, 0.00959783/step Wall: 20389.5, 0.00959783/step, 24.2945 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40887500 1882.4429 10382.7136 6931.4456 84.0148 -81544.3443 843.0164 0.0000 0.0000 24294.1929 -37126.5181 308.7338 -61420.7110 -36950.8276 309.6884 506.0417 505.2909 349237.3999 -4.7718 -4.3771 PRESSURE: 40888000 557.81 112.891 -19.5332 112.891 307.195 16.805 -19.5332 16.805 621.445 GPRESSURE: 40888000 526.872 102.999 -157.111 83.4043 442.257 -55.3476 -88.6678 38.4712 586.627 PRESSAVG: 40888000 22.512 13.1812 -34.3967 13.1812 55.4095 4.36136 -34.3967 4.36136 4.81733 GPRESSAVG: 40888000 20.4834 16.07 -34.8952 11.4068 55.552 5.54285 -34.3067 4.40186 4.15262 TIMING: 40888000 CPU: 20394.2, 0.0093165/step Wall: 20394.2, 0.0093165/step, 23.5811 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40888000 1906.8716 10489.2213 6930.8639 95.8936 -81499.9261 796.4549 0.0000 0.0000 24343.9420 -36936.6788 309.3660 -61280.6208 -36749.5813 309.8767 495.4832 518.5853 350580.3463 27.5796 26.7294 PRESSURE: 40888500 485.039 -248.599 37.0719 -248.599 76.2746 69.7191 37.0719 69.7191 657.006 GPRESSURE: 40888500 537.791 -192.334 37.3328 -171.346 129.249 13.267 134.805 81.7423 614.181 PRESSAVG: 40888500 85.0746 -81.9657 -33.3771 -81.9657 -36.2183 8.93775 -33.3771 8.93775 -15.4611 GPRESSAVG: 40888500 86.1588 -81.1356 -31.0504 -81.1433 -37.9243 8.46954 -35.973 8.72044 -16.3095 TIMING: 40888500 CPU: 20398.8, 0.00936017/step Wall: 20398.8, 0.00936017/step, 23.6903 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40888500 1841.0044 10449.0288 6861.3423 97.3899 -81955.6051 836.9750 0.0000 0.0000 24285.7556 -37584.1092 308.6265 -61869.8648 -37414.4246 309.4504 406.1065 427.0736 349586.9881 11.1317 10.6417 LDB: ============= START OF LOAD BALANCING ============== 20405 LDB: ============== END OF LOAD BALANCING =============== 20405 LDB: =============== DONE WITH MIGRATION ================ 20405 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20405.4 LDB: Largest compute 1404 load 0.042099 is 12.8% of average load 0.329226 LDB: Average compute 0.011243 is 3.4% of average load 0.329226 LDB: TIME 20405.4 LOAD: AVG 0.329226 MAX 0.356033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20405.4 LOAD: AVG 0.329226 MAX 0.356033 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20405.4 LOAD: AVG 0.329226 MAX 0.346756 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20405.4 LDB: =============== DONE WITH MIGRATION ================ 20405.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40889000 -330.822 -265.009 405.783 -265.009 -137.309 295.22 405.783 295.22 509.011 GPRESSURE: 40889000 -357.572 -160.113 232.364 -217.257 -71.2298 379.784 43.0148 334.75 506.121 PRESSAVG: 40889000 -1.65839 -46.7248 -3.48032 -46.7248 -8.10114 -5.77779 -3.48032 -5.77779 -8.48406 GPRESSAVG: 40889000 -1.88149 -46.3995 -5.0239 -46.8367 -8.56608 -5.42063 -2.97334 -7.35315 -8.65192 TIMING: 40889000 CPU: 20403.5, 0.00936885/step Wall: 20403.5, 0.00936885/step, 23.711 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40889000 1925.8229 10342.1736 6949.8887 93.9106 -81768.3390 725.0032 0.0000 0.0000 24236.0613 -37495.4786 307.9950 -61731.5399 -37319.0425 307.9199 13.6266 25.7728 349531.3638 -6.0812 -6.3665 PRESSURE: 40889500 -909.909 34.0772 34.3442 34.0772 -17.0675 66.1001 34.3442 66.1001 -191.236 GPRESSURE: 40889500 -686.487 -5.60371 -99.4368 -155.99 -197.252 -89.1435 47.231 148.493 -193.902 PRESSAVG: 40889500 87.0686 -38.8202 -56.059 -38.8202 -19.4578 1.0458 -56.059 1.0458 28.0625 GPRESSAVG: 40889500 85.6365 -38.4888 -55.4179 -39.7859 -19.6837 1.93433 -55.2825 3.21387 27.2446 TIMING: 40889500 CPU: 20408.2, 0.00936048/step Wall: 20408.2, 0.00936048/step, 23.6885 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40889500 1881.1096 10382.0567 6834.1353 83.6092 -81373.4584 495.8166 0.0000 0.0000 24422.2439 -37274.4871 310.3611 -61696.7310 -37102.2194 308.6310 -372.7376 -359.2136 350718.2330 31.8911 31.0658 WRITING COORDINATES TO DCD FILE AT STEP 40890000 WRITING COORDINATES TO RESTART FILE AT STEP 40890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40890000 -203.95 173.429 128.982 173.429 345.084 -74.4942 128.982 -74.4942 11.8985 GPRESSURE: 40890000 -47.8146 60.5023 180.222 185.723 225.611 -96.762 82.1262 -277.534 33.0206 PRESSAVG: 40890000 56.4255 -2.3372 -56.6465 -2.3372 -37.3822 -8.14289 -56.6465 -8.14289 8.33954 GPRESSAVG: 40890000 59.9336 -2.39482 -57.9814 -1.21461 -37.1727 -7.58609 -55.0265 -7.88873 7.38566 TIMING: 40890000 CPU: 20412.9, 0.00942563/step Wall: 20412.9, 0.00942563/step, 23.8521 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40890000 1911.7707 10522.1667 6912.0595 85.1116 -81421.3509 616.3343 0.0000 0.0000 24402.6156 -36971.2925 310.1116 -61373.9081 -36788.0226 310.0905 51.0106 70.2723 350185.9919 9.1276 10.0488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40890000 PRESSURE: 40890500 -380.773 -68.7261 -130.563 -68.7261 -141.033 16.6162 -130.563 16.6162 -433.797 GPRESSURE: 40890500 -310.705 -133.083 -59.1405 -47.8534 -207.8 -46.8104 -16.3411 143.057 -434.744 PRESSAVG: 40890500 62.7658 -51.3237 -28.5311 -51.3237 -20.1363 8.04445 -28.5311 8.04445 -24.2179 GPRESSAVG: 40890500 60.2107 -50.2186 -27.9842 -51.9196 -18.289 8.33321 -29.803 5.95883 -23.43 TIMING: 40890500 CPU: 20417.7, 0.0094776/step Wall: 20417.7, 0.0094776/step, 23.9823 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40890500 2007.8163 10475.0921 6902.2179 97.0909 -81226.5743 420.7323 0.0000 0.0000 24540.8124 -36782.8125 311.8678 -61323.6248 -36610.3425 311.2135 -318.5344 -317.7499 350932.5069 6.1372 6.1639 LDB: ============= START OF LOAD BALANCING ============== 20420.1 LDB: ============== END OF LOAD BALANCING =============== 20420.1 LDB: =============== DONE WITH MIGRATION ================ 20420.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20420.5 LDB: Largest compute 1084 load 0.040558 is 12.4% of average load 0.328068 LDB: Average compute 0.011236 is 3.4% of average load 0.328068 LDB: TIME 20420.5 LOAD: AVG 0.328068 MAX 0.359658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20420.5 LOAD: AVG 0.328068 MAX 0.359658 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20420.5 LOAD: AVG 0.328068 MAX 0.344845 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20420.5 LDB: =============== DONE WITH MIGRATION ================ 20420.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40891000 192.788 -221.927 -76.3315 -221.927 277.275 346.808 -76.3315 346.808 43.4556 GPRESSURE: 40891000 380.335 -226.566 -122.147 -126.627 144.501 136.734 -160.116 351.499 17.2803 PRESSAVG: 40891000 -49.4305 -64.3965 -74.1956 -64.3965 16.0944 33.9661 -74.1956 33.9661 -25.8317 GPRESSAVG: 40891000 -49.8027 -63.2825 -74.0869 -63.861 18.3017 33.2857 -73.4419 34.3606 -27.3043 TIMING: 40891000 CPU: 20422.3, 0.00930821/step Wall: 20422.3, 0.00930821/step, 23.5524 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40891000 1899.2753 10506.9670 6948.7023 101.5238 -81340.9080 598.6216 0.0000 0.0000 24419.1003 -36866.7178 310.3211 -61285.8181 -36688.8202 311.9584 171.1730 180.7054 350533.2634 -19.7226 -19.6018 PRESSURE: 40891500 -297.833 -142.037 -326.178 -142.037 -86.4272 -63.3202 -326.178 -63.3202 187.759 GPRESSURE: 40891500 -222.309 -103.101 -431.472 -413.189 -15.4611 -58.3546 -160.349 22.8965 98.2047 PRESSAVG: 40891500 52.631 -9.16826 8.99753 -9.16826 -58.9514 28.3063 8.99753 28.3063 8.48107 GPRESSAVG: 40891500 54.7354 -7.60795 9.61226 -10.5907 -59.3541 29.5799 8.09278 29.9871 9.76687 TIMING: 40891500 CPU: 20427, 0.00928439/step Wall: 20427, 0.00928439/step, 23.4908 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40891500 1913.6389 10336.2109 6878.1331 101.4688 -81115.7083 569.5249 0.0000 0.0000 24364.3108 -36952.4209 309.6248 -61316.7317 -36767.8527 309.6321 -65.5004 -46.5219 352869.6759 0.7202 1.7161 PRESSURE: 40892000 60.2723 -174.562 -91.3967 -174.562 -157.528 71.6495 -91.3967 71.6495 -211.666 GPRESSURE: 40892000 38.1785 35.6053 -63.1107 -329.507 -231.735 64.7195 -211.695 73.5489 -85.3102 PRESSAVG: 40892000 26.1074 -8.7377 -15.5347 -8.7377 23.2073 -20.1394 -15.5347 -20.1394 8.53548 GPRESSAVG: 40892000 25.056 -7.38531 -14.9422 -8.85803 21.4763 -21.4246 -15.5751 -20.8403 8.85911 TIMING: 40892000 CPU: 20431.6, 0.00929327/step Wall: 20431.6, 0.00929328/step, 23.512 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40892000 1903.9172 10446.9769 6864.7660 80.8196 -81233.3039 503.6969 0.0000 0.0000 24339.3404 -37093.7869 309.3075 -61433.1273 -36917.5175 309.7073 -102.9738 -92.9554 353045.0799 19.2834 18.4638 LDB: ============= START OF LOAD BALANCING ============== 20435 LDB: ============== END OF LOAD BALANCING =============== 20435 LDB: =============== DONE WITH MIGRATION ================ 20435 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20435.4 LDB: Largest compute 454 load 0.041740 is 12.7% of average load 0.328598 LDB: Average compute 0.011185 is 3.4% of average load 0.328598 LDB: TIME 20435.4 LOAD: AVG 0.328598 MAX 0.35604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20435.4 LOAD: AVG 0.328598 MAX 0.35604 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20435.4 LOAD: AVG 0.328598 MAX 0.34615 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20435.4 LDB: =============== DONE WITH MIGRATION ================ 20435.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40892500 -219.649 -51.862 48.7319 -51.862 -5.67564 24.5435 48.7319 24.5435 -259.079 GPRESSURE: 40892500 -141.54 59.6022 22.6329 -106.591 -147.135 -32.4859 114.331 -26.2143 -158.705 PRESSAVG: 40892500 -25.4342 22.2126 -59.2645 22.2126 19.1705 -69.4969 -59.2645 -69.4969 5.37317 GPRESSAVG: 40892500 -26.2102 23.9412 -58.4483 18.6669 19.0173 -69.9239 -58.466 -69.4882 4.21053 TIMING: 40892500 CPU: 20436.3, 0.00936098/step Wall: 20436.3, 0.00936098/step, 23.682 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40892500 1896.2439 10421.2442 6895.6241 92.6432 -81335.8713 633.6056 0.0000 0.0000 24465.4798 -36931.0304 310.9105 -61396.5102 -36745.3380 310.0982 -161.4680 -149.1268 351583.3764 -0.2969 -0.9941 PRESSURE: 40893000 -313.584 -33.6286 -461.456 -33.6286 -366.998 -227.25 -461.456 -227.25 -150.825 GPRESSURE: 40893000 -266.345 -30.7476 -402.597 36.9008 -274.81 -112.608 -294.953 -126.451 -160.559 PRESSAVG: 40893000 26.4122 -31.7382 -13.6224 -31.7382 -16.5974 2.54246 -13.6224 2.54246 14.0139 GPRESSAVG: 40893000 25.8224 -32.7295 -15.5969 -31.7753 -17.0904 3.72721 -13.5153 2.44812 15.1735 TIMING: 40893000 CPU: 20440.9, 0.00929302/step Wall: 20440.9, 0.00929302/step, 23.5088 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40893000 1954.6691 10415.7502 6854.0224 84.0050 -81217.7685 613.8803 0.0000 0.0000 24482.9680 -36812.4734 311.1327 -61295.4414 -36637.1556 310.3321 -277.1355 -233.9047 351804.4202 7.9429 7.9685 PRESSURE: 40893500 -218.019 159.683 84.3299 159.683 -261.767 117.031 84.3299 117.031 -7.40317 GPRESSURE: 40893500 -196.331 244.626 -110.13 -35.6739 -199.429 14.0663 13.0201 -3.77091 -37.0763 PRESSAVG: 40893500 -16.1523 -11.6606 -42.3066 -11.6606 3.91288 16.7314 -42.3066 16.7314 -14.7748 GPRESSAVG: 40893500 -15.9843 -11.8706 -42.8589 -13.2873 5.01588 15.0948 -43.2306 17.3347 -15.3787 TIMING: 40893500 CPU: 20445.6, 0.00930188/step Wall: 20445.6, 0.00930188/step, 23.5299 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40893500 1931.2092 10603.4420 6865.8629 91.1259 -81188.0168 635.5715 0.0000 0.0000 24308.4895 -36752.3158 308.9154 -61060.8053 -36583.5312 310.9654 -162.3965 -144.2786 351769.7929 -9.0047 -8.7824 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 ============== 20450.3 LDB: Largest compute 1140 load 0.040325 is 12.3% of average load 0.328883 LDB: Average compute 0.011167 is 3.4% of average load 0.328883 LDB: TIME 20450.3 LOAD: AVG 0.328883 MAX 0.351005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20450.3 LOAD: AVG 0.328883 MAX 0.351005 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20450.3 LOAD: AVG 0.328883 MAX 0.346316 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20450.3 LDB: =============== DONE WITH MIGRATION ================ 20450.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40894000 8.85771 -113.862 26.4037 -113.862 -348.599 -191.008 26.4037 -191.008 206.312 GPRESSURE: 40894000 2.32681 -110.541 -189.473 -181.373 -322.383 -62.2858 74.4287 -240.599 248.339 PRESSAVG: 40894000 -0.755639 9.76056 36.8799 9.76056 4.88145 12.1239 36.8799 12.1239 -4.5636 GPRESSAVG: 40894000 -1.07596 9.05987 35.4694 11.1524 5.1897 14.4506 36.5608 10.4933 -4.89283 TIMING: 40894000 CPU: 20450.3, 0.00933999/step Wall: 20450.3, 0.00933999/step, 23.625 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40894000 1913.1888 10417.2195 6919.7180 96.3533 -81421.1412 661.2116 0.0000 0.0000 24534.5469 -36878.9030 311.7882 -61413.4499 -36704.8511 311.0432 -44.4764 -23.9057 351839.5635 -0.1459 -0.2597 PRESSURE: 40894500 -390.943 139.01 -68.4942 139.01 -349.658 -235.276 -68.4942 -235.276 -141.369 GPRESSURE: 40894500 -369.244 -0.595569 -74.6785 42.7978 -283.224 -171.821 -0.678049 -114.664 -149.483 PRESSAVG: 40894500 -13.8871 36.9807 -96.6669 36.9807 5.9026 -21.4346 -96.6669 -21.4346 18.1974 GPRESSAVG: 40894500 -15.4733 35.4523 -95.2419 33.7918 5.3337 -20.9585 -94.8321 -21.3044 17.8286 TIMING: 40894500 CPU: 20454.9, 0.00930995/step Wall: 20454.9, 0.00930995/step, 23.5477 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40894500 1898.6496 10473.3029 6929.4328 90.8022 -80971.8866 398.8121 0.0000 0.0000 24514.0001 -36666.8869 311.5271 -61180.8870 -36498.9973 312.1058 -293.9897 -267.3170 351576.1655 3.4043 2.5630 PRESSURE: 40895000 -221.36 -153.107 -123.728 -153.107 29.2305 -168.237 -123.728 -168.237 -311.869 GPRESSURE: 40895000 -251.624 47.3271 -170.179 -116.745 120.78 -47.9915 -114.214 -87.3648 -308.702 PRESSAVG: 40895000 16.7853 -28.1339 16.1825 -28.1339 -51.5873 58.6777 16.1825 58.6777 -9.56649 GPRESSAVG: 40895000 15.7191 -26.5289 14.9485 -29.9499 -52.6805 57.9103 15.0428 57.2683 -9.79477 TIMING: 40895000 CPU: 20459.6, 0.0093193/step Wall: 20459.6, 0.0093193/step, 23.5701 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40895000 1955.3544 10527.5626 6820.3782 93.9329 -81095.6482 653.6241 0.0000 0.0000 24497.4396 -36547.3565 311.3166 -61044.7961 -36367.3401 311.9992 -167.9992 -146.5151 351714.6191 -14.7895 -15.5854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40895000 WRITING COORDINATES TO DCD FILE AT STEP 40895000 WRITING COORDINATES TO RESTART FILE AT STEP 40895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40895000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20464.9 LDB: ============== END OF LOAD BALANCING =============== 20464.9 LDB: =============== DONE WITH MIGRATION ================ 20464.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20465.3 LDB: Largest compute 3319 load 0.040266 is 12.2% of average load 0.330440 LDB: Average compute 0.011242 is 3.4% of average load 0.330440 LDB: TIME 20465.3 LOAD: AVG 0.33044 MAX 0.372315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20465.3 LOAD: AVG 0.33044 MAX 0.372315 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20465.3 LOAD: AVG 0.33044 MAX 0.347217 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20465.3 LDB: =============== DONE WITH MIGRATION ================ 20465.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40895500 -421.941 145.859 -92.0029 145.859 523.163 -68.8085 -92.0029 -68.8085 -115.827 GPRESSURE: 40895500 -352.213 131.167 -51.4334 180.103 472.69 -157.666 87.0272 20.5425 -47.4503 PRESSAVG: 40895500 -36.7962 6.31237 20.5525 6.31237 107.207 1.81358 20.5525 1.81358 -42.4991 GPRESSAVG: 40895500 -35.8446 3.71189 18.0531 6.34503 106.015 2.16099 20.0901 1.97774 -43.1291 TIMING: 40895500 CPU: 20464.3, 0.00945555/step Wall: 20464.3, 0.00945554/step, 23.9133 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40895500 1881.2913 10392.1511 6888.3444 100.3729 -81198.8339 737.5854 0.0000 0.0000 24458.3950 -36740.6938 310.8205 -61199.0888 -36560.2301 311.9919 -4.8683 24.3421 352922.9720 9.3039 9.0139 PRESSURE: 40896000 107.234 116.015 106.654 116.015 216.983 -88.513 106.654 -88.513 -47.4773 GPRESSURE: 40896000 221.571 85.5437 -5.80065 171.961 82.1631 -19.9661 354.701 -214.494 -34.6931 PRESSAVG: 40896000 -14.6305 -36.3075 -34.8005 -36.3075 50.7409 13.751 -34.8005 13.751 11.7251 GPRESSAVG: 40896000 -15.8779 -37.1642 -35.9885 -36.0774 49.9051 14.9187 -31.4452 11.3853 11.6362 TIMING: 40896000 CPU: 20468.9, 0.00929857/step Wall: 20468.9, 0.00929858/step, 23.5151 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40896000 1902.2579 10512.0556 6884.0054 83.1685 -81311.0752 694.0834 0.0000 0.0000 24514.1736 -36721.3309 311.5293 -61235.5044 -36530.4012 311.0509 92.2464 89.6805 351365.2769 15.9451 15.2211 PRESSURE: 40896500 -268.226 -90.3901 7.76991 -90.3901 -123.317 -17.309 7.76991 -17.309 -260.984 GPRESSURE: 40896500 -342.68 -130.103 -33.1468 -187.935 -26.753 64.8847 -9.14671 88.8737 -250.678 PRESSAVG: 40896500 -78.4606 57.2677 32.5074 57.2677 63.9169 32.7216 32.5074 32.7216 15.5007 GPRESSAVG: 40896500 -78.7465 57.2293 34.318 57.1154 65.6815 31.7437 32.0098 34.3509 13.8385 TIMING: 40896500 CPU: 20473.6, 0.00924803/step Wall: 20473.6, 0.00924803/step, 23.386 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40896500 1928.1421 10559.3591 6930.3506 89.4775 -81237.3016 590.2090 0.0000 0.0000 24465.2050 -36674.5584 310.9070 -61139.7634 -36502.5104 310.5775 -217.5090 -206.7038 350650.3906 0.3190 0.2578 LDB: ============= START OF LOAD BALANCING ============== 20479.8 LDB: ============== END OF LOAD BALANCING =============== 20479.8 LDB: =============== DONE WITH MIGRATION ================ 20479.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20480.1 LDB: Largest compute 1404 load 0.038691 is 11.8% of average load 0.328590 LDB: Average compute 0.011181 is 3.4% of average load 0.328590 LDB: TIME 20480.1 LOAD: AVG 0.32859 MAX 0.353347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20480.1 LOAD: AVG 0.32859 MAX 0.353347 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20480.1 LOAD: AVG 0.32859 MAX 0.346421 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20480.1 LDB: =============== DONE WITH MIGRATION ================ 20480.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40897000 -853.289 -191.306 13.0903 -191.306 181.285 -231.286 13.0903 -231.286 175.559 GPRESSURE: 40897000 -634.369 -178.753 -0.711004 -214.635 182.173 -81.0586 64.5978 -246.98 55.7109 PRESSAVG: 40897000 -47.7773 78.3867 -47.6173 78.3867 21.7948 7.17717 -47.6173 7.17717 14.0635 GPRESSAVG: 40897000 -48.0207 77.9335 -47.5951 79.5654 21.635 8.12526 -47.5272 7.78587 14.7443 TIMING: 40897000 CPU: 20478.2, 0.00932483/step Wall: 20478.2, 0.00932483/step, 23.5789 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40897000 1945.2769 10438.3365 6976.8610 87.8226 -81191.2690 543.1360 0.0000 0.0000 24517.5931 -36682.2429 311.5728 -61199.8360 -36508.3216 311.2954 -165.4816 -132.1617 351682.7458 -3.9730 -3.8804 PRESSURE: 40897500 53.4771 25.7819 -186.731 25.7819 87.9312 -2.91825 -186.731 -2.91825 -436.721 GPRESSURE: 40897500 143.325 -149.287 -134.505 123.862 99.2748 50.7198 -182.57 -85.7868 -454.323 PRESSAVG: 40897500 -52.8264 -14.2475 1.21614 -14.2475 71.2878 12.2342 1.21614 12.2342 -31.9553 GPRESSAVG: 40897500 -53.5305 -16.6723 1.98828 -15.6015 70.8533 11.6005 1.378 11.8664 -32.0633 TIMING: 40897500 CPU: 20482.9, 0.00925026/step Wall: 20482.9, 0.00925026/step, 23.389 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40897500 1909.2157 10409.6076 6885.9935 81.7242 -81027.0424 375.4899 0.0000 0.0000 24481.0126 -36883.9989 311.1079 -61365.0115 -36710.9334 311.2296 -98.4377 -70.5746 350883.6551 -4.4980 -4.9135 PRESSURE: 40898000 646.907 20.0257 -394.458 20.0257 279.715 -206.263 -394.458 -206.263 175.772 GPRESSURE: 40898000 666.204 -1.50323 -418.41 11.312 407.452 -38.5214 -374.381 -161.891 114.355 PRESSAVG: 40898000 56.0292 37.6811 -29.3181 37.6811 -20.2168 -78.7325 -29.3181 -78.7325 -2.96718 GPRESSAVG: 40898000 57.1079 39.35 -25.8476 36.4581 -18.9539 -79.3051 -30.8348 -76.2926 -1.70062 TIMING: 40898000 CPU: 20487.5, 0.00929971/step Wall: 20487.5, 0.00929971/step, 23.5128 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40898000 1875.1593 10437.9202 6891.6040 80.1300 -81327.3429 648.4289 0.0000 0.0000 24384.0197 -37010.0808 309.8753 -61394.1005 -36833.6999 310.6658 367.4648 396.0039 350015.0185 10.9484 12.1511 PRESSURE: 40898500 -530.345 -166.333 455.71 -166.333 208.456 -53.159 455.71 -53.159 -214.71 GPRESSURE: 40898500 -372.895 -119.096 507.735 -97.2445 79.2576 112.017 193.135 -87.537 -136.073 PRESSAVG: 40898500 44.5098 13.0085 44.9945 13.0085 -51.6664 -27.2973 44.9945 -27.2973 26.2492 GPRESSAVG: 40898500 46.2742 12.3363 44.3791 13.0148 -52.7419 -26.0147 48.335 -26.9623 26.5493 TIMING: 40898500 CPU: 20492.2, 0.00932369/step Wall: 20492.2, 0.00932368/step, 23.5721 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40898500 1887.8261 10435.8526 6891.0459 104.6879 -81220.2764 506.9920 0.0000 0.0000 24377.7776 -37016.0943 309.7960 -61393.8720 -36836.0630 310.1555 -178.8662 -143.2367 350904.7915 6.3642 6.6939 LDB: ============= START OF LOAD BALANCING ============== 20494.6 LDB: ============== END OF LOAD BALANCING =============== 20494.6 LDB: =============== DONE WITH MIGRATION ================ 20494.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20495 LDB: Largest compute 3084 load 0.040320 is 12.3% of average load 0.328033 LDB: Average compute 0.011228 is 3.4% of average load 0.328033 LDB: TIME 20495 LOAD: AVG 0.328033 MAX 0.359291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20495 LOAD: AVG 0.328033 MAX 0.359291 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20495 LOAD: AVG 0.328033 MAX 0.34566 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20495 LDB: =============== DONE WITH MIGRATION ================ 20495 Info: useSync: 1 useProxySync: 0 PRESSURE: 40899000 -520.419 313.224 -39.2447 313.224 413.044 -59.243 -39.2447 -59.243 -220.286 GPRESSURE: 40899000 -389.81 179.265 -59.9617 377.345 376.609 38.2538 -99.3427 -107.201 -223.138 PRESSAVG: 40899000 -48.3061 79.5218 -16.2254 79.5218 24.4433 22.6236 -16.2254 22.6236 1.41925 GPRESSAVG: 40899000 -47.8101 79.0019 -17.8165 80.3447 23.8964 21.3965 -18.0787 22.671 3.55278 TIMING: 40899000 CPU: 20496.8, 0.00930337/step Wall: 20496.8, 0.00930337/step, 23.5194 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40899000 1928.1358 10302.3679 6842.4163 75.2734 -81051.9658 340.8541 0.0000 0.0000 24326.0661 -37236.8522 309.1388 -61562.9183 -37064.6911 309.1636 -109.2204 -78.7798 350490.5286 -7.4812 -6.7870 PRESSURE: 40899500 -927.693 311.833 122.966 311.833 -515.864 49.5133 122.966 49.5133 325.242 GPRESSURE: 40899500 -870.85 251.31 60.5739 289.46 -550.106 -58.7174 168.854 8.17566 354.219 PRESSAVG: 40899500 -41.1426 9.01502 21.4617 9.01502 24.5448 14.8392 21.4617 14.8392 20.2048 GPRESSAVG: 40899500 -41.2868 10.5289 19.6832 7.514 25.6247 14.3698 22.7155 14.2439 20.767 TIMING: 40899500 CPU: 20501.5, 0.00927784/step Wall: 20501.5, 0.00927784/step, 23.4536 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40899500 1926.9106 10407.6019 6886.2154 94.0098 -81330.5478 509.4075 0.0000 0.0000 24207.5901 -37298.8124 307.6332 -61506.4025 -37124.7419 308.4294 -372.7718 -355.5790 349755.9299 1.2023 1.7017 WRITING COORDINATES TO DCD FILE AT STEP 40900000 WRITING COORDINATES TO RESTART FILE AT STEP 40900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40900000 -202.235 280.234 169.028 280.234 139.451 219.543 169.028 219.543 240.867 GPRESSURE: 40900000 -71.0458 78.3586 101.974 178.487 129.511 109.955 50.5456 6.81282 112.175 PRESSAVG: 40900000 5.44516 56.2355 43.6577 56.2355 33.7897 38.702 43.6577 38.702 32.7735 GPRESSAVG: 40900000 6.09824 55.3368 43.7052 55.693 34.6487 38.2374 41.7627 39.7068 31.2985 TIMING: 40900000 CPU: 20506.1, 0.0092918/step Wall: 20506.1, 0.00929181/step, 23.4876 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40900000 1922.9897 10360.2841 6873.4825 101.9089 -81759.2753 715.3518 0.0000 0.0000 24341.4474 -37443.8109 309.3343 -61785.2583 -37270.1006 308.1048 59.3609 56.8798 349762.9369 24.0028 24.0152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40900000 LDB: ============= START OF LOAD BALANCING ============== 20509.5 LDB: ============== END OF LOAD BALANCING =============== 20509.5 LDB: =============== DONE WITH MIGRATION ================ 20509.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20509.9 LDB: Largest compute 238 load 0.040128 is 12.2% of average load 0.329678 LDB: Average compute 0.011240 is 3.4% of average load 0.329678 LDB: TIME 20509.9 LOAD: AVG 0.329678 MAX 0.36068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20509.9 LOAD: AVG 0.329678 MAX 0.36068 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20509.9 LOAD: AVG 0.329678 MAX 0.347568 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20509.9 LDB: =============== DONE WITH MIGRATION ================ 20509.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40900500 -402.509 397.111 6.4619 397.111 -36.0603 132.036 6.4619 132.036 50.8843 GPRESSURE: 40900500 -346.729 219.382 -70.6278 463.257 3.31534 130.104 19.84 90.8564 8.53232 PRESSAVG: 40900500 26.502 -1.37181 -3.97547 -1.37181 37.7588 -11.4761 -3.97547 -11.4761 -9.88343 GPRESSAVG: 40900500 27.3205 0.947255 -3.11947 -0.186739 37.8198 -10.9706 -3.42982 -12.7645 -10.4987 TIMING: 40900500 CPU: 20510.8, 0.00932502/step Wall: 20510.8, 0.00932502/step, 23.5703 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40900500 1919.6052 10443.8914 6909.1373 88.3353 -81598.6966 697.5505 0.0000 0.0000 24388.0359 -37152.1409 309.9263 -61540.1768 -36982.4722 308.8636 -129.2282 -111.6271 349795.7511 18.1258 18.2139 PRESSURE: 40901000 -67.2591 -200.899 153.241 -200.899 -287.097 -49.0848 153.241 -49.0848 260.587 GPRESSURE: 40901000 -25.3838 -142.857 90.6558 -328.971 -249.802 2.01216 245.712 -143.395 220.189 PRESSAVG: 40901000 -59.6836 10.0336 39.8111 10.0336 39.3201 -58.7129 39.8111 -58.7129 -33.3144 GPRESSAVG: 40901000 -60.1624 9.81046 41.3774 10.5157 38.7916 -57.3161 39.0746 -61.1626 -33.2641 TIMING: 40901000 CPU: 20515.4, 0.00927387/step Wall: 20515.4, 0.00927387/step, 23.4397 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40901000 1886.9874 10576.0761 6887.5883 98.8642 -81425.5301 698.2965 0.0000 0.0000 24318.8374 -36958.8802 309.0469 -61277.7176 -36787.0941 310.3904 -31.2564 -18.3323 350962.2202 -17.8926 -18.2116 PRESSURE: 40901500 0.408437 247.768 -90.988 247.768 -381.578 -126.553 -90.988 -126.553 -471.055 GPRESSURE: 40901500 38.0865 306.947 -224.034 83.21 -308.194 -219.399 -99.9831 -55.4941 -504.754 PRESSAVG: 40901500 -24.6003 -13.8342 -29.3572 -13.8342 -5.6936 11.2414 -29.3572 11.2414 -0.679969 GPRESSAVG: 40901500 -25.0791 -13.3203 -29.9241 -14.1799 -5.55699 11.4081 -31.1108 10.5282 -0.440914 TIMING: 40901500 CPU: 20520, 0.00928146/step Wall: 20520, 0.00928146/step, 23.4576 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40901500 1912.3854 10409.0136 6901.5829 80.4691 -81427.9319 694.1081 0.0000 0.0000 24398.4841 -37031.8887 310.0591 -61430.3728 -36850.4547 310.2892 -284.0749 -258.2872 351191.0940 -10.3246 -10.3590 LDB: ============= START OF LOAD BALANCING ============== 20524.4 LDB: ============== END OF LOAD BALANCING =============== 20524.4 LDB: =============== DONE WITH MIGRATION ================ 20524.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20524.7 LDB: Largest compute 1404 load 0.040045 is 12.1% of average load 0.331013 LDB: Average compute 0.011236 is 3.4% of average load 0.331013 LDB: TIME 20524.7 LOAD: AVG 0.331013 MAX 0.357729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20524.7 LOAD: AVG 0.331013 MAX 0.357729 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20524.7 LOAD: AVG 0.331013 MAX 0.348879 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20524.7 LDB: =============== DONE WITH MIGRATION ================ 20524.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40902000 -401.247 -258.522 -214.701 -258.522 3.40993 4.05354 -214.701 4.05354 378.018 GPRESSURE: 40902000 -307.362 -337.072 -118.601 -164.795 62.6071 -82.5048 -132.946 -9.69297 257.107 PRESSAVG: 40902000 -20.8762 -51.165 -6.38936 -51.165 40.6812 -13.2718 -6.38936 -13.2718 -6.53929 GPRESSAVG: 40902000 -19.8496 -51.3565 -5.13977 -49.1142 39.1915 -15.2 -5.41264 -11.9279 -7.26534 TIMING: 40902000 CPU: 20524.7, 0.00931799/step Wall: 20524.7, 0.00931799/step, 23.5486 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40902000 1953.4702 10321.8167 6819.7527 89.2350 -81575.4863 698.9975 0.0000 0.0000 24453.5130 -37238.7012 310.7584 -61692.2142 -37061.7741 309.7630 -6.6063 4.1174 349743.9390 4.4219 4.0255 PRESSURE: 40902500 23.602 8.2605 142.358 8.2605 32.6655 67.1189 142.358 67.1189 85.4652 GPRESSURE: 40902500 1.60244 -93.9437 117.076 -61.1558 138.27 -79.5275 165.214 165.246 72.4773 PRESSAVG: 40902500 -40.3153 -52.2379 14.108 -52.2379 2.5646 -34.3219 14.108 -34.3219 -11.88 GPRESSAVG: 40902500 -40.5532 -51.6487 16.5875 -55.908 3.19984 -33.2979 12.8595 -33.3176 -11.9616 TIMING: 40902500 CPU: 20529.3, 0.00929102/step Wall: 20529.3, 0.00929102/step, 23.4792 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40902500 1930.9701 10417.4982 6896.0934 84.5204 -81832.4370 779.8680 0.0000 0.0000 24421.2641 -37302.2228 310.3486 -61723.4870 -37136.2764 309.3353 47.2442 70.7831 350117.2062 -16.5436 -16.4383 PRESSURE: 40903000 522.386 233.267 -642.305 233.267 -94.7509 93.8604 -642.305 93.8604 355.938 GPRESSURE: 40903000 480.833 142.967 -487.957 128.174 -79.5702 -36.4554 -516.752 278.82 355.627 PRESSAVG: 40903000 -5.96624 -23.5648 39.7897 -23.5648 -26.2447 2.67822 39.7897 2.67822 -0.168415 GPRESSAVG: 40903000 -5.1564 -22.2945 37.8791 -23.9068 -26.7872 3.10127 38.1489 2.31949 0.063923 TIMING: 40903000 CPU: 20534, 0.00932079/step Wall: 20534, 0.00932079/step, 23.5531 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40903000 1876.7093 10382.1405 6927.2697 75.9782 -81611.2032 718.1542 0.0000 0.0000 24305.0570 -37325.8943 308.8718 -61630.9514 -37149.5956 308.8187 261.1909 252.2965 348857.2141 -10.7931 -10.6265 LDB: ============= START OF LOAD BALANCING ============== 20539.3 LDB: ============== END OF LOAD BALANCING =============== 20539.3 LDB: =============== DONE WITH MIGRATION ================ 20539.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20539.7 LDB: Largest compute 3083 load 0.044442 is 13.4% of average load 0.330750 LDB: Average compute 0.011276 is 3.4% of average load 0.330750 LDB: TIME 20539.7 LOAD: AVG 0.33075 MAX 0.371819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20539.7 LOAD: AVG 0.33075 MAX 0.371819 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20539.7 LOAD: AVG 0.33075 MAX 0.348664 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20539.7 LDB: =============== DONE WITH MIGRATION ================ 20539.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40903500 -336.369 85.9858 511.811 85.9858 161.262 3.22375 511.811 3.22375 -83.6714 GPRESSURE: 40903500 -351.019 154.114 440.847 -40.6844 272.963 -66.4059 354.934 24.8446 -95.73 PRESSAVG: 40903500 -30.7608 -68.3864 -29.0359 -68.3864 -12.8177 -39.6347 -29.0359 -39.6347 -9.84627 GPRESSAVG: 40903500 -29.3602 -69.4992 -30.2037 -67.3545 -13.5721 -38.6456 -27.9986 -41.0619 -7.45711 TIMING: 40903500 CPU: 20538.7, 0.00936692/step Wall: 20538.7, 0.00936692/step, 23.6684 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40903500 1904.7563 10354.9802 6905.6572 95.3035 -81433.7886 574.4380 0.0000 0.0000 24245.1413 -37353.5120 308.1104 -61598.6533 -37169.2037 309.1521 -86.2594 -57.9287 349687.0498 -17.8082 -16.7965 PRESSURE: 40904000 456.281 5.10602 508.64 5.10602 87.7358 246.871 508.64 246.871 468.423 GPRESSURE: 40904000 354.772 23.8356 226.222 -240.543 258.011 182.813 419.948 191.991 418.03 PRESSAVG: 40904000 52.027 -9.36124 -3.40991 -9.36124 -4.80783 -36.0666 -3.40991 -36.0666 -14.2127 GPRESSAVG: 40904000 53.8299 -9.59519 -3.93025 -10.1573 -4.5397 -35.7012 -1.58763 -39.1749 -14.0924 TIMING: 40904000 CPU: 20543.3, 0.00925949/step Wall: 20543.3, 0.00925949/step, 23.3956 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40904000 1896.6264 10490.2686 6905.7560 89.1227 -81184.5691 537.4013 0.0000 0.0000 24399.6692 -36865.7249 310.0742 -61265.3941 -36691.3816 309.7270 337.4801 343.6045 349940.5230 11.0021 11.7326 PRESSURE: 40904500 840.792 -102.599 25.9345 -102.599 226.555 -146.318 25.9345 -146.318 63.981 GPRESSURE: 40904500 763.105 -130.195 100.64 -22.9942 542.561 -143.443 94.8254 -176.66 -55.9712 PRESSAVG: 40904500 10.7899 17.445 56.5706 17.445 9.63872 3.73593 56.5706 3.73593 34.9052 GPRESSAVG: 40904500 11.7706 15.7261 56.5083 17.2273 10.2522 4.26939 56.6483 4.38286 36.0373 TIMING: 40904500 CPU: 20548, 0.00927526/step Wall: 20548, 0.00927526/step, 23.4342 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40904500 1868.5255 10402.7227 6930.2970 93.3840 -81306.9688 591.1128 0.0000 0.0000 24388.8474 -37032.0794 309.9366 -61420.9269 -36857.7030 311.7169 377.1095 416.5647 349826.7563 18.4446 19.3533 LDB: ============= START OF LOAD BALANCING ============== 20554.1 LDB: ============== END OF LOAD BALANCING =============== 20554.1 LDB: =============== DONE WITH MIGRATION ================ 20554.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20554.5 LDB: Largest compute 454 load 0.044000 is 13.4% of average load 0.329562 LDB: Average compute 0.011241 is 3.4% of average load 0.329562 LDB: TIME 20554.5 LOAD: AVG 0.329562 MAX 0.354151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20554.5 LOAD: AVG 0.329562 MAX 0.354151 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20554.5 LOAD: AVG 0.329562 MAX 0.347303 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20554.5 LDB: =============== DONE WITH MIGRATION ================ 20554.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40905000 WRITING COORDINATES TO RESTART FILE AT STEP 40905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40905000 286.492 -4.03247 150.009 -4.03247 14.2354 16.5484 150.009 16.5484 105.62 GPRESSURE: 40905000 336.238 -44.9164 3.55619 -48.726 64.9342 116.788 -39.9581 180.665 30.7866 PRESSAVG: 40905000 -58.8063 -26.1648 6.18892 -26.1648 49.8912 -15.4263 6.18892 -15.4263 -5.48323 GPRESSAVG: 40905000 -56.7116 -25.8303 4.74781 -27.8424 48.3157 -16.7489 5.35803 -13.6043 -5.4752 TIMING: 40905000 CPU: 20552.6, 0.0093108/step Wall: 20552.6, 0.0093108/step, 23.5227 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40905000 1906.5954 10374.0810 6922.2988 81.5880 -81405.5109 612.9272 0.0000 0.0000 24328.6841 -37179.3363 309.1721 -61508.0204 -36993.3236 309.4464 135.4490 143.9862 350272.5811 -4.7994 -4.6237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40905000 PRESSURE: 40905500 -418.769 -84.256 -45.6407 -84.256 -184.218 66.6607 -45.6407 66.6607 -536.039 GPRESSURE: 40905500 -319.5 -70.3163 -47.1551 -166.365 -293.315 156.752 18.5391 -118.645 -460.882 PRESSAVG: 40905500 -24.2434 -7.61374 15.8826 -7.61374 21.864 0.741768 15.8826 0.741768 6.37817 GPRESSAVG: 40905500 -22.7181 -6.35256 16.4915 -6.81069 21.1212 0.338934 16.6965 0.533144 6.42941 TIMING: 40905500 CPU: 20557.3, 0.00928241/step Wall: 20557.3, 0.00928241/step, 23.4497 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40905500 1897.0292 10419.0446 6897.3599 95.3805 -81473.6908 528.7110 0.0000 0.0000 24553.5266 -37082.6390 312.0294 -61636.1656 -36906.7652 310.3929 -379.6751 -357.8990 350516.7581 1.3329 1.6108 PRESSURE: 40906000 755.024 -38.4973 96.6065 -38.4973 187.977 48.3143 96.6065 48.3143 69.5471 GPRESSURE: 40906000 677.984 -115.128 78.1659 -68.0324 282.172 30.9914 24.5091 16.8105 173.825 PRESSAVG: 40906000 -7.46174 -59.2342 -23.7528 -59.2342 26.0991 8.88327 -23.7528 8.88327 13.0116 GPRESSAVG: 40906000 -7.53703 -58.263 -23.6879 -59.2934 26.0898 8.69721 -21.314 8.79015 13.7442 TIMING: 40906000 CPU: 20561.9, 0.00932045/step Wall: 20561.9, 0.00932045/step, 23.5445 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40906000 1869.7233 10385.3218 6916.8306 96.1684 -81627.2102 810.8569 0.0000 0.0000 24330.4806 -37217.8288 309.1949 -61548.3093 -37034.7223 309.3899 337.5161 377.9937 350885.5434 10.5496 10.7656 PRESSURE: 40906500 192.981 351.117 -155.972 351.117 49.5873 9.48565 -155.972 9.48565 206.1 GPRESSURE: 40906500 167.118 345.599 -15.2891 225.925 133.022 -65.0118 -57.6534 26.1368 209.672 PRESSAVG: 40906500 14.2485 43.0909 -11.5276 43.0909 -56.2132 -62.4038 -11.5276 -62.4038 -0.208883 GPRESSAVG: 40906500 13.7182 43.4837 -9.95298 41.188 -54.6778 -63.1465 -12.7647 -61.7653 -0.0156679 TIMING: 40906500 CPU: 20566.6, 0.00930083/step Wall: 20566.6, 0.00930083/step, 23.4936 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40906500 1879.6579 10438.6426 6896.1832 81.1225 -81456.3731 692.8777 0.0000 0.0000 24449.8488 -37018.0403 310.7119 -61467.8891 -36840.5364 310.3479 149.5562 169.9374 351736.5432 -14.0578 -13.6584 LDB: ============= START OF LOAD BALANCING ============== 20569 LDB: ============== END OF LOAD BALANCING =============== 20569 LDB: =============== DONE WITH MIGRATION ================ 20569 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20569.4 LDB: Largest compute 798 load 0.045813 is 14.0% of average load 0.328133 LDB: Average compute 0.011166 is 3.4% of average load 0.328133 LDB: TIME 20569.4 LOAD: AVG 0.328133 MAX 0.358373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20569.4 LOAD: AVG 0.328133 MAX 0.358373 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20569.4 LOAD: AVG 0.328133 MAX 0.34596 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20569.4 LDB: =============== DONE WITH MIGRATION ================ 20569.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40907000 2.60339 378.217 39.0081 378.217 242.484 88.8403 39.0081 88.8403 209.402 GPRESSURE: 40907000 107.096 197.815 -34.7562 357.592 331.008 175.573 127.144 110.001 69.4914 PRESSAVG: 40907000 55.447 7.49291 25.2097 7.49291 -89.7162 16.317 25.2097 16.317 17.2842 GPRESSAVG: 40907000 54.5311 8.36891 25.0043 8.40209 -90.0497 17.4165 24.2534 15.0944 17.2092 TIMING: 40907000 CPU: 20571.3, 0.00939027/step Wall: 20571.3, 0.00939027/step, 23.7183 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40907000 1942.1440 10479.8771 6966.6326 82.7475 -81604.9058 631.6130 0.0000 0.0000 24197.6069 -37304.2848 307.5063 -61501.8917 -37127.3958 309.5454 151.4965 169.1985 348576.1015 -5.6617 -6.1031 PRESSURE: 40907500 135.716 57.3725 -192.008 57.3725 -301.742 141.1 -192.008 141.1 -593.988 GPRESSURE: 40907500 190.366 55.6079 -138.111 2.6119 -408.221 242.894 -172.949 297.742 -495.146 PRESSAVG: 40907500 21.6043 18.608 1.85102 18.608 -10.7086 -34.1586 1.85102 -34.1586 -7.64548 GPRESSAVG: 40907500 23.7861 16.9219 2.74396 19.5046 -12.8053 -35.8587 2.80288 -33.6112 -8.63739 TIMING: 40907500 CPU: 20575.9, 0.00930424/step Wall: 20575.9, 0.00930424/step, 23.4997 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40907500 1924.6439 10537.0618 6870.7056 94.8308 -81930.6713 771.9167 0.0000 0.0000 24310.3654 -37421.1472 308.9393 -61731.5126 -37253.5959 309.3350 -253.3379 -237.6670 349910.6142 1.0834 0.7811 PRESSURE: 40908000 -290.83 -326.861 194.205 -326.861 575.149 -441.539 194.205 -441.539 658.346 GPRESSURE: 40908000 -109.082 -72.543 346.898 -183.565 460.794 -364.919 132.356 -319.105 614.45 PRESSAVG: 40908000 -33.3528 17.7008 -12.3015 17.7008 0.0964081 -26.56 -12.3015 -26.56 17.7513 GPRESSAVG: 40908000 -33.1272 19.8803 -11.8462 16.8206 -0.727975 -25.2504 -12.4141 -26.7973 18.9772 TIMING: 40908000 CPU: 20580.6, 0.00935221/step Wall: 20580.6, 0.00935221/step, 23.6195 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40908000 1860.5532 10424.1050 6927.9706 104.6507 -81784.5835 671.8645 0.0000 0.0000 24462.0024 -37333.4371 310.8663 -61795.4395 -37144.3117 309.0243 314.2219 322.0542 348312.6362 -5.1684 -4.9593 LDB: ============= START OF LOAD BALANCING ============== 20584 LDB: ============== END OF LOAD BALANCING =============== 20584 LDB: =============== DONE WITH MIGRATION ================ 20584 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20584.3 LDB: Largest compute 216 load 0.041363 is 12.6% of average load 0.328600 LDB: Average compute 0.011243 is 3.4% of average load 0.328600 LDB: TIME 20584.3 LOAD: AVG 0.3286 MAX 0.352414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20584.4 LOAD: AVG 0.3286 MAX 0.352414 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20584.4 LOAD: AVG 0.3286 MAX 0.346359 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20584.4 LDB: =============== DONE WITH MIGRATION ================ 20584.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40908500 -60.6818 -78.5043 -307.864 -78.5043 -62.408 -0.371023 -307.864 -0.371023 -222.551 GPRESSURE: 40908500 -19.4803 -2.23059 -446.398 -100.206 40.9535 85.7119 -85.8076 -9.46248 -283.019 PRESSAVG: 40908500 19.7066 -10.159 -38.5774 -10.159 -46.5303 -11.7947 -38.5774 -11.7947 -1.3715 GPRESSAVG: 40908500 20.733 -9.77404 -40.5271 -10.8343 -46.9682 -12.7321 -36.766 -11.9244 -1.51942 TIMING: 40908500 CPU: 20585.2, 0.00924635/step Wall: 20585.2, 0.00924634/step, 23.3509 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40908500 1925.8266 10395.6576 6918.4818 102.2556 -81740.6871 677.7267 0.0000 0.0000 24407.4294 -37313.3093 310.1728 -61720.7387 -37137.8101 308.7629 -115.2135 -87.1819 349830.9834 -9.3984 -9.2515 PRESSURE: 40909000 300.127 -106.915 -83.3229 -106.915 179.203 -114.873 -83.3229 -114.873 -237.526 GPRESSURE: 40909000 257.555 -199.067 -155.012 0.923512 256.001 -157.932 41.2428 -66.8179 -183.517 PRESSAVG: 40909000 40.3619 2.85865 -1.35748 2.85865 -48.7894 -51.4499 -1.35748 -51.4499 13.9486 GPRESSAVG: 40909000 38.7307 4.75131 -1.31241 2.73969 -48.6183 -52.5842 -2.0818 -51.8903 15.2051 TIMING: 40909000 CPU: 20589.9, 0.00927534/step Wall: 20589.9, 0.00927534/step, 23.4228 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40909000 1950.3999 10442.1299 6928.3485 83.7223 -81286.7102 537.6999 0.0000 0.0000 24163.2380 -37181.1717 307.0696 -61344.4097 -37009.3160 308.3737 80.6014 110.0128 351066.0521 1.8404 1.7725 PRESSURE: 40909500 269.534 51.9988 119.211 51.9988 94.4371 340.528 119.211 340.528 631.033 GPRESSURE: 40909500 213.748 127.373 156.539 -70.9743 54.8402 185.452 215.225 263.954 772.747 PRESSAVG: 40909500 27.4575 -4.48348 -57.9359 -4.48348 -63.7435 16.5535 -57.9359 16.5535 -0.252626 GPRESSAVG: 40909500 26.5737 -6.24361 -57.4123 -4.9162 -62.927 16.3917 -59.2564 19.5655 0.537969 TIMING: 40909500 CPU: 20594.5, 0.0092582/step Wall: 20594.5, 0.0092582/step, 23.3782 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40909500 1940.0028 10447.5535 6904.5840 80.8704 -81662.4163 987.8536 0.0000 0.0000 24358.8909 -36942.6611 309.5560 -61301.5520 -36767.2700 309.0713 331.6681 347.1116 350527.0827 -12.1795 -11.9384 LDB: ============= START OF LOAD BALANCING ============== 20598.8 LDB: ============== END OF LOAD BALANCING =============== 20598.8 LDB: =============== DONE WITH MIGRATION ================ 20598.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20599.2 LDB: Largest compute 1084 load 0.041820 is 12.7% of average load 0.330588 LDB: Average compute 0.011261 is 3.4% of average load 0.330588 LDB: TIME 20599.2 LOAD: AVG 0.330588 MAX 0.357218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20599.2 LOAD: AVG 0.330588 MAX 0.357218 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20599.2 LOAD: AVG 0.330588 MAX 0.348177 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20599.2 LDB: =============== DONE WITH MIGRATION ================ 20599.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40910000 WRITING COORDINATES TO RESTART FILE AT STEP 40910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40910000 364.331 99.5335 -123.905 99.5335 -370.955 102.568 -123.905 102.568 -885.323 GPRESSURE: 40910000 340.178 105.634 54.0089 100.494 -255.354 152.679 -167.882 77.0862 -853.916 PRESSAVG: 40910000 36.9349 -0.762398 -23.2121 -0.762398 -32.3979 5.67007 -23.2121 5.67007 -22.4005 GPRESSAVG: 40910000 38.4817 0.312916 -24.0847 -0.781219 -31.7131 7.98582 -22.6175 6.9476 -22.7913 TIMING: 40910000 CPU: 20599.1, 0.00933089/step Wall: 20599.1, 0.00933089/step, 23.5605 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40910000 1916.2103 10530.4294 6869.3731 82.9866 -81138.8822 582.7949 0.0000 0.0000 24448.5904 -36708.4974 310.6959 -61157.0878 -36526.6211 310.9128 -297.3156 -256.3639 349749.2848 -5.9545 -5.3409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40910000 PRESSURE: 40910500 26.7221 78.2811 317.646 78.2811 540.76 248.813 317.646 248.813 191.427 GPRESSURE: 40910500 33.2503 21.7284 138.183 219.879 557.271 282.162 257.584 0.558838 295.911 PRESSAVG: 40910500 81.5078 14.877 -22.1561 14.877 -88.0923 -3.31212 -22.1561 -3.31212 -6.36916 GPRESSAVG: 40910500 83.6153 16.8867 -22.4576 16.5074 -86.7112 -2.86009 -24.7911 -3.93875 -6.57889 TIMING: 40910500 CPU: 20603.8, 0.00924944/step Wall: 20603.8, 0.00924944/step, 23.3536 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40910500 1921.9341 10447.2556 6896.2726 80.9177 -81340.1762 676.4944 0.0000 0.0000 24320.1826 -36997.1192 309.0640 -61317.3018 -36821.8847 310.8746 252.9695 295.4772 349274.6679 -4.3179 -3.2249 PRESSURE: 40911000 -496.703 -359.942 180.043 -359.942 255.524 -151.872 180.043 -151.872 -144.326 GPRESSURE: 40911000 -304.158 -107.46 216.339 -374.428 113.168 -89.5436 -34.2997 -120.479 -166.955 PRESSAVG: 40911000 67.5491 -33.0018 10.2413 -33.0018 -38.9731 30.9846 10.2413 30.9846 19.8398 GPRESSAVG: 40911000 65.4987 -31.9052 9.92168 -31.9629 -39.6765 33.3919 8.85248 30.5997 19.204 TIMING: 40911000 CPU: 20608.4, 0.0093039/step Wall: 20608.4, 0.00930391/step, 23.4898 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40911000 1904.8546 10384.8039 6851.8975 97.9617 -81191.6348 552.6541 0.0000 0.0000 24341.4555 -37058.0076 309.3344 -61399.4631 -36880.0753 310.5784 -128.5017 -119.3151 348854.4844 16.1386 15.0087 LDB: ============= START OF LOAD BALANCING ============== 20613.7 LDB: ============== END OF LOAD BALANCING =============== 20613.7 LDB: =============== DONE WITH MIGRATION ================ 20613.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20614.1 LDB: Largest compute 1140 load 0.041720 is 12.6% of average load 0.330884 LDB: Average compute 0.011269 is 3.4% of average load 0.330884 LDB: TIME 20614.1 LOAD: AVG 0.330884 MAX 0.3545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20614.1 LOAD: AVG 0.330884 MAX 0.3545 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20614.1 LOAD: AVG 0.330884 MAX 0.348836 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20614.1 LDB: =============== DONE WITH MIGRATION ================ 20614.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40911500 303.522 347.097 -78.7134 347.097 -141.417 -71.0942 -78.7134 -71.0942 164.219 GPRESSURE: 40911500 210.654 289.635 -70.162 331.91 4.27777 -86.6485 -20.3912 -58.6698 160.108 PRESSAVG: 40911500 45.7918 -32.8278 16.4186 -32.8278 -24.1287 -15.4144 16.4186 -15.4144 -12.3678 GPRESSAVG: 40911500 44.8912 -35.4824 17.7626 -31.2525 -24.143 -17.3075 16.6882 -15.6928 -12.7231 TIMING: 40911500 CPU: 20613.1, 0.00937216/step Wall: 20613.1, 0.00937216/step, 23.6608 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40911500 1949.7491 10363.9219 6918.3772 84.2407 -81229.8126 515.2743 0.0000 0.0000 24316.0362 -37082.2131 309.0114 -61398.2493 -36907.3251 309.9503 108.7748 125.0131 349452.7811 3.0985 2.6751 PRESSURE: 40912000 331.12 -290.108 -205.058 -290.108 334.945 -308.738 -205.058 -308.738 59.4108 GPRESSURE: 40912000 374.256 -302.469 -168.472 -220.286 334.544 -369.414 -291.774 -383.536 100.072 PRESSAVG: 40912000 -7.86611 -35.6546 -50.9695 -35.6546 -21.4333 -14.5396 -50.9695 -14.5396 9.71763 GPRESSAVG: 40912000 -8.32141 -35.4655 -50.7552 -38.5534 -22.0773 -12.8544 -50.0807 -16.4684 9.87873 TIMING: 40912000 CPU: 20617.7, 0.00928142/step Wall: 20617.7, 0.00928143/step, 23.4304 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40912000 1894.3897 10475.0652 6916.4827 93.1637 -81510.7777 602.6944 0.0000 0.0000 24356.2669 -37172.7151 309.5226 -61528.9820 -36987.8083 309.0270 241.8254 269.6239 349125.8959 -6.5272 -6.8400 PRESSURE: 40912500 -131.775 -102.508 44.1888 -102.508 -172.023 -12.0272 44.1888 -12.0272 174.345 GPRESSURE: 40912500 71.7502 -145.362 86.5194 -103.689 -352.141 -148.938 33.4989 -19.2731 216.211 PRESSAVG: 40912500 33.4357 -38.4325 -19.1462 -38.4325 -22.8866 2.93875 -19.1462 2.93875 9.15987 GPRESSAVG: 40912500 32.4873 -39.8806 -19.9534 -38.9089 -23.7248 3.03886 -17.3719 4.30816 9.24417 TIMING: 40912500 CPU: 20622.4, 0.00935552/step Wall: 20622.4, 0.00935552/step, 23.6162 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40912500 1924.2770 10480.2909 6904.3795 92.7952 -81366.2718 450.5728 0.0000 0.0000 24369.5795 -37144.3768 309.6918 -61513.9563 -36965.8985 309.5586 -43.1511 -21.3934 349796.1738 6.5697 6.0022 LDB: ============= START OF LOAD BALANCING ============== 20628.6 LDB: ============== END OF LOAD BALANCING =============== 20628.6 LDB: =============== DONE WITH MIGRATION ================ 20628.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20628.9 LDB: Largest compute 238 load 0.041479 is 12.6% of average load 0.329741 LDB: Average compute 0.011229 is 3.4% of average load 0.329741 LDB: TIME 20628.9 LOAD: AVG 0.329741 MAX 0.35474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20629 LOAD: AVG 0.329741 MAX 0.35474 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20629 LOAD: AVG 0.329741 MAX 0.347341 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20629 LDB: =============== DONE WITH MIGRATION ================ 20629 Info: useSync: 1 useProxySync: 0 PRESSURE: 40913000 788.922 -229.676 -10.9048 -229.676 -256.98 -245.125 -10.9048 -245.125 593.238 GPRESSURE: 40913000 763.474 -71.0541 -168.185 -62.2898 -79.6002 -239.473 43.5028 -134.791 501.619 PRESSAVG: 40913000 -48.2193 -23.526 1.73923 -23.526 -0.817113 -45.4224 1.73923 -45.4224 19.4934 GPRESSAVG: 40913000 -45.0197 -24.0199 3.33257 -21.0264 -2.79356 -48.1935 1.46661 -42.7196 18.1615 TIMING: 40913000 CPU: 20627.1, 0.00925124/step Wall: 20627.1, 0.00925124/step, 23.3517 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40913000 1851.6223 10549.3745 6914.0212 86.8880 -81579.2809 795.8624 0.0000 0.0000 24409.3222 -36972.1903 310.1968 -61381.5125 -36796.1459 310.2157 375.0597 395.1642 350845.7238 -9.8477 -9.8839 PRESSURE: 40913500 -239.403 -161.899 115.26 -161.899 19.0828 -102.236 115.26 -102.236 79.8285 GPRESSURE: 40913500 -141.818 4.05333 89.5142 -100.957 -55.4243 -142.575 84.6715 147.182 100.106 PRESSAVG: 40913500 -26.9823 5.14961 5.23767 5.14961 24.4176 5.95877 5.23767 5.95877 -20.1279 GPRESSAVG: 40913500 -26.0215 7.79778 4.06883 1.88358 23.0963 5.6939 5.3727 6.24251 -18.1168 TIMING: 40913500 CPU: 20631.7, 0.00924209/step Wall: 20631.7, 0.00924209/step, 23.3273 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40913500 1943.7176 10430.7724 6900.2576 92.4839 -81597.1808 643.0260 0.0000 0.0000 24410.2467 -37176.6765 310.2086 -61586.9232 -37006.0525 310.4762 -46.8306 -32.3790 350361.3642 -7.5642 -7.0140 PRESSURE: 40914000 71.1898 -45.883 -46.577 -45.883 140.122 -359.897 -46.577 -359.897 633.512 GPRESSURE: 40914000 120.702 -113.613 39.9317 16.4496 219.541 -237.513 46.196 -121.739 589.823 PRESSAVG: 40914000 -1.26056 -49.5366 57.0604 -49.5366 -40.5836 34.8871 57.0604 34.8871 -21.6943 GPRESSAVG: 40914000 -2.93643 -48.2782 56.9327 -48.2557 -41.1529 34.3921 57.4037 35.8934 -21.3591 TIMING: 40914000 CPU: 20636.3, 0.00919076/step Wall: 20636.3, 0.00919076/step, 23.1965 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40914000 1879.8582 10407.6458 6872.5207 91.1522 -81733.6507 859.2990 0.0000 0.0000 24422.5085 -37200.6663 310.3644 -61623.1748 -37023.3122 309.4718 281.6079 310.0220 350043.0290 -21.1795 -21.8162 PRESSURE: 40914500 637.658 263.35 -153.398 263.35 -196.639 29.7557 -153.398 29.7557 -223.849 GPRESSURE: 40914500 596.468 275.017 2.26385 383.852 -197.605 -46.1444 -101.464 -70.9119 -156.648 PRESSAVG: 40914500 49.5696 -6.99818 -14.4022 -6.99818 -22.8179 -12.6137 -14.4022 -12.6137 -4.44696 GPRESSAVG: 40914500 50.568 -5.82969 -11.7509 -7.24592 -23.9962 -14.1579 -14.0922 -14.6287 -4.41565 TIMING: 40914500 CPU: 20640.9, 0.00924392/step Wall: 20640.9, 0.00924392/step, 23.3293 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40914500 1910.1087 10371.7226 6919.6801 79.2653 -81377.0008 715.6230 0.0000 0.0000 24346.3156 -37034.2856 309.3961 -61380.6012 -36855.5600 309.5372 72.3900 80.7380 350075.2656 7.4349 7.3854 LDB: ============= START OF LOAD BALANCING ============== 20643.4 LDB: ============== END OF LOAD BALANCING =============== 20643.4 LDB: =============== DONE WITH MIGRATION ================ 20643.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20643.7 LDB: Largest compute 454 load 0.043191 is 13.1% of average load 0.329495 LDB: Average compute 0.011247 is 3.4% of average load 0.329495 LDB: TIME 20643.7 LOAD: AVG 0.329495 MAX 0.359579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20643.7 LOAD: AVG 0.329495 MAX 0.359579 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20643.7 LOAD: AVG 0.329495 MAX 0.347274 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20643.7 LDB: =============== DONE WITH MIGRATION ================ 20643.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40915000 WRITING COORDINATES TO RESTART FILE AT STEP 40915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40915000 431.698 -85.1108 -205.389 -85.1108 150.16 48.1759 -205.389 48.1759 293.144 GPRESSURE: 40915000 531.932 -349.449 -5.80252 -85.636 133.698 29.3053 -209.493 64.5934 188.482 PRESSAVG: 40915000 13.5948 3.12274 8.54828 3.12274 -11.3687 -19.8185 8.54828 -19.8185 -2.74775 GPRESSAVG: 40915000 14.1712 4.14233 6.38894 4.10163 -12.1552 -20.2766 7.79811 -16.551 -2.53195 TIMING: 40915000 CPU: 20645.6, 0.00937991/step Wall: 20645.6, 0.00937991/step, 23.6712 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40915000 1852.3353 10416.8626 6888.1970 86.9920 -81424.0477 724.1411 0.0000 0.0000 24347.2497 -37108.2701 309.4080 -61455.5198 -36934.2745 309.7517 291.6674 284.7043 350396.5926 -0.1739 -0.1720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40915000 PRESSURE: 40915500 -413.755 -501.807 164.94 -501.807 94.7257 -144.889 164.94 -144.889 -42.1307 GPRESSURE: 40915500 -219.267 -450.422 219.006 -362.061 -23.3335 -107.214 67.691 -321.125 -11.9659 PRESSAVG: 40915500 -4.68204 -5.6064 7.40648 -5.6064 12.4352 37.3616 7.40648 37.3616 11.91 GPRESSAVG: 40915500 -6.35319 -5.78217 5.32239 -4.16106 11.834 39.3384 7.62024 37.1936 11.4051 TIMING: 40915500 CPU: 20650.2, 0.00928009/step Wall: 20650.2, 0.00928009/step, 23.4181 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40915500 1850.6327 10433.9649 6877.3897 90.5705 -81293.0256 504.0769 0.0000 0.0000 24308.6377 -37227.7532 308.9173 -61536.3910 -37053.9111 309.5957 -120.3867 -84.8554 349203.7111 6.5544 5.6286 PRESSURE: 40916000 -478.652 -161.104 -31.9084 -161.104 135.375 -40.5346 -31.9084 -40.5346 -582.655 GPRESSURE: 40916000 -427.617 -191.56 -188.206 -114.824 257.566 -80.6978 65.4512 216.935 -704.132 PRESSAVG: 40916000 22.743 -21.1122 -9.43125 -21.1122 49.0222 53.6378 -9.43125 53.6378 21.6002 GPRESSAVG: 40916000 23.4256 -22.1028 -9.12561 -23.7186 48.8894 52.8508 -10.0196 54.6492 22.695 TIMING: 40916000 CPU: 20654.9, 0.00931644/step Wall: 20654.9, 0.00931644/step, 23.5085 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40916000 1889.5280 10436.5020 6963.5404 110.3726 -81587.6317 593.5918 0.0000 0.0000 24235.6943 -37358.4026 307.9904 -61594.0969 -37182.2279 309.4900 -308.6438 -291.3943 348511.1979 31.1218 31.6700 LDB: ============= START OF LOAD BALANCING ============== 20658.3 LDB: ============== END OF LOAD BALANCING =============== 20658.3 LDB: =============== DONE WITH MIGRATION ================ 20658.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20658.6 LDB: Largest compute 1140 load 0.041559 is 12.6% of average load 0.330502 LDB: Average compute 0.011292 is 3.4% of average load 0.330502 LDB: TIME 20658.6 LOAD: AVG 0.330502 MAX 0.355335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20658.6 LOAD: AVG 0.330502 MAX 0.355335 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20658.6 LOAD: AVG 0.330502 MAX 0.348465 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20658.7 LDB: =============== DONE WITH MIGRATION ================ 20658.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40916500 -400.244 -145.994 182.325 -145.994 8.07043 -502.346 182.325 -502.346 217.393 GPRESSURE: 40916500 -426.353 -75.5622 238.769 67.1036 55.8271 -360.08 57.1152 -500.745 193.261 PRESSAVG: 40916500 17.2861 -46.5295 7.73615 -46.5295 -32.8983 27.5174 7.73615 27.5174 15.6471 GPRESSAVG: 40916500 16.582 -44.6713 6.92208 -46.7052 -33.81 27.1483 8.72852 26.2397 14.884 TIMING: 40916500 CPU: 20659.5, 0.00931409/step Wall: 20659.5, 0.00931409/step, 23.5013 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40916500 1902.5440 10413.6698 6929.2284 86.5722 -81263.6890 385.4083 0.0000 0.0000 24373.8372 -37172.4289 309.7459 -61546.2661 -37005.5335 309.2683 -58.2603 -59.0883 348824.5413 0.0116 -0.7813 PRESSURE: 40917000 306.659 -195.448 55.0728 -195.448 344.952 -154.897 55.0728 -154.897 466.501 GPRESSURE: 40917000 246.102 -43.6924 138.318 -73.9211 439.17 -92.9774 81.4951 -112.571 499.374 PRESSAVG: 40917000 -22.2296 15.029 28.2257 15.029 31.3222 21.2219 28.2257 21.2219 25.458 GPRESSAVG: 40917000 -22.4314 15.4812 28.936 13.9861 29.7158 22.0871 28.2201 19.461 24.6632 TIMING: 40917000 CPU: 20664.2, 0.00928602/step Wall: 20664.2, 0.00928602/step, 23.4291 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40917000 1911.0438 10564.7462 6899.6698 104.0503 -81564.4449 525.9364 0.0000 0.0000 24460.0059 -37098.9924 310.8409 -61558.9983 -36926.2017 310.2088 372.7043 394.8822 347324.5497 11.5168 10.6492 PRESSURE: 40917500 13.88 -208.585 260.176 -208.585 394.294 120.35 260.176 120.35 121.904 GPRESSURE: 40917500 268.45 -209.158 249.553 -233.689 152.134 47.6858 62.8204 288.348 135.579 PRESSAVG: 40917500 -16.0096 -20.2022 -3.04971 -20.2022 -26.5993 -22.1125 -3.04971 -22.1125 10.6609 GPRESSAVG: 40917500 -16.3078 -20.6799 -3.48316 -20.1529 -26.9077 -21.1515 -2.46353 -20.6344 10.6689 TIMING: 40917500 CPU: 20668.8, 0.00929223/step Wall: 20668.8, 0.00929223/step, 23.4435 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40917500 1896.1729 10472.2468 6884.2587 89.8440 -81397.7330 482.5992 0.0000 0.0000 24438.9790 -37133.6324 310.5737 -61572.6114 -36949.0274 309.8545 176.6925 185.3878 349005.3613 -10.6493 -10.8489 LDB: ============= START OF LOAD BALANCING ============== 20673.2 LDB: ============== END OF LOAD BALANCING =============== 20673.2 LDB: =============== DONE WITH MIGRATION ================ 20673.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20673.5 LDB: Largest compute 1140 load 0.041762 is 12.7% of average load 0.329787 LDB: Average compute 0.011286 is 3.4% of average load 0.329787 LDB: TIME 20673.5 LOAD: AVG 0.329787 MAX 0.354764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20673.5 LOAD: AVG 0.329787 MAX 0.354764 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20673.5 LOAD: AVG 0.329787 MAX 0.347322 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20673.5 LDB: =============== DONE WITH MIGRATION ================ 20673.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40918000 -251.05 43.7684 -13.9167 43.7684 -40.0984 -10.1513 -13.9167 -10.1513 105.524 GPRESSURE: 40918000 -161.629 84.9875 -98.2447 -84.4966 -0.250096 -222.438 -27.6916 0.646314 60.9021 PRESSAVG: 40918000 -65.9871 -42.4501 -0.0778166 -42.4501 35.6604 -1.68664 -0.0778166 -1.68664 -0.976461 GPRESSAVG: 40918000 -65.2337 -41.545 0.319551 -40.5417 36.3537 -3.34776 -1.52498 -1.74483 -0.683209 TIMING: 40918000 CPU: 20673.5, 0.00932733/step Wall: 20673.5, 0.00932733/step, 23.5308 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40918000 1927.2299 10342.3195 6920.2101 87.2615 -81276.6230 577.6267 0.0000 0.0000 24533.0167 -36888.9586 311.7688 -61421.9754 -36715.2186 310.1847 -61.8748 -33.6588 349919.6218 -10.4344 -9.8544 PRESSURE: 40918500 28.1299 -161.364 -43.1407 -161.364 336.226 -252.121 -43.1407 -252.121 -130.219 GPRESSURE: 40918500 29.3433 -93.3866 -30.0647 -338.508 363.742 -147.015 29.1908 -44.6843 -163.076 PRESSAVG: 40918500 43.4543 69.0479 -28.1963 69.0479 -35.9804 -38.9795 -28.1963 -38.9795 26.5947 GPRESSAVG: 40918500 43.661 69.0701 -28.4082 70.8518 -36.8287 -39.6812 -27.542 -40.2296 25.8304 TIMING: 40918500 CPU: 20678.1, 0.00930174/step Wall: 20678.1, 0.00930174/step, 23.4649 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40918500 1894.5537 10466.7402 7003.0742 87.3344 -81679.0171 679.3361 0.0000 0.0000 24492.6088 -37055.3698 311.2553 -61547.9786 -36874.4893 310.9244 78.0457 76.6699 348926.5650 11.3562 10.8876 PRESSURE: 40919000 185.117 -18.9372 290.281 -18.9372 629.036 250.965 290.281 250.965 499.69 GPRESSURE: 40919000 262.361 62.2811 77.9249 -36.4276 652.157 209.897 348.261 145.253 581.809 PRESSAVG: 40919000 58.5553 5.58278 37.1228 5.58278 -50.3277 44.9982 37.1228 44.9982 7.58805 GPRESSAVG: 40919000 56.3608 5.4808 34.3142 2.25382 -49.8719 43.5351 36.4427 47.1181 6.69169 TIMING: 40919000 CPU: 20682.8, 0.00936469/step Wall: 20682.8, 0.00936469/step, 23.6224 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40919000 1904.4623 10336.7282 6953.1402 89.6716 -81163.9864 552.4564 0.0000 0.0000 24369.4865 -36958.0412 309.6906 -61327.5277 -36782.5928 310.0368 437.9476 498.7756 349539.6401 5.2719 4.3935 LDB: ============= START OF LOAD BALANCING ============== 20688.1 LDB: ============== END OF LOAD BALANCING =============== 20688.1 LDB: =============== DONE WITH MIGRATION ================ 20688.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20688.4 LDB: Largest compute 744 load 0.040130 is 12.2% of average load 0.329682 LDB: Average compute 0.011236 is 3.4% of average load 0.329682 LDB: TIME 20688.4 LOAD: AVG 0.329682 MAX 0.354602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20688.4 LOAD: AVG 0.329682 MAX 0.354602 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20688.5 LOAD: AVG 0.329682 MAX 0.347504 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20688.5 LDB: =============== DONE WITH MIGRATION ================ 20688.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40919500 211.331 -100.611 135.692 -100.611 -618.386 -67.6248 135.692 -67.6248 -229.144 GPRESSURE: 40919500 57.55 -43.4126 -34.8745 -168.555 -419.153 -132.834 308.534 -95.3283 -141.206 PRESSAVG: 40919500 8.73847 16.7049 43.6083 16.7049 0.875193 -32.8125 43.6083 -32.8125 -9.42672 GPRESSAVG: 40919500 7.67175 14.9595 44.4689 19.4227 1.43046 -31.8184 44.1923 -32.4429 -9.86168 TIMING: 40919500 CPU: 20687.5, 0.00931446/step Wall: 20687.5, 0.00931446/step, 23.4944 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40919500 1858.7364 10533.9216 6927.5436 101.7330 -81273.8223 653.3995 0.0000 0.0000 24356.9689 -36841.5193 309.5315 -61198.4882 -36657.2199 311.4899 -212.0662 -167.6029 348779.9861 0.0623 -0.2532 WRITING COORDINATES TO DCD FILE AT STEP 40920000 WRITING COORDINATES TO RESTART FILE AT STEP 40920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40920000 207.124 -245.167 -144.311 -245.167 454.436 -233.396 -144.311 -233.396 785.755 GPRESSURE: 40920000 259.445 -173.141 -117.712 -226.477 489.953 -58.4518 -155.261 -175.08 721.903 PRESSAVG: 40920000 32.6839 34.2933 27.8591 34.2933 -58.2665 11.7869 27.8591 11.7869 6.32996 GPRESSAVG: 40920000 31.7751 36.3231 28.4568 33.4747 -58.7744 11.5232 27.1625 11.0817 5.70143 TIMING: 40920000 CPU: 20692.2, 0.00945903/step Wall: 20692.2, 0.00945903/step, 23.8578 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40920000 1925.1204 10494.9814 6988.9652 88.6431 -81537.8003 716.9710 0.0000 0.0000 24489.1270 -36833.9922 311.2110 -61323.1193 -36675.6144 311.3274 482.4383 490.4335 349931.5076 -6.4176 -7.0993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40920000 PRESSURE: 40920500 291.954 110.084 -262.684 110.084 -25.1824 -444.515 -262.684 -444.515 180.533 GPRESSURE: 40920500 302.072 -43.1745 -335.493 64.4361 -26.6437 -181.403 -353.693 -264.281 265.791 PRESSAVG: 40920500 40.3863 13.1098 15.3823 13.1098 -55.7426 -43.1816 15.3823 -43.1816 8.17515 GPRESSAVG: 40920500 41.0962 12.0175 14.4438 13.8396 -57.0319 -42.021 16.3791 -42.7437 8.9834 TIMING: 40920500 CPU: 20696.9, 0.00931865/step Wall: 20696.9, 0.00931865/step, 23.5024 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40920500 1953.1075 10418.3111 6995.2272 87.0756 -81506.1944 815.1811 0.0000 0.0000 24512.2559 -36725.0362 311.5049 -61237.2920 -36547.6790 311.7725 149.1016 180.4063 350034.9892 -2.3937 -2.3175 LDB: ============= START OF LOAD BALANCING ============== 20703.1 LDB: ============== END OF LOAD BALANCING =============== 20703.1 LDB: =============== DONE WITH MIGRATION ================ 20703.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20703.5 LDB: Largest compute 238 load 0.043550 is 13.2% of average load 0.329747 LDB: Average compute 0.011230 is 3.4% of average load 0.329747 LDB: TIME 20703.5 LOAD: AVG 0.329747 MAX 0.357679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20703.5 LOAD: AVG 0.329747 MAX 0.357679 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20703.5 LOAD: AVG 0.329747 MAX 0.347554 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20703.5 LDB: =============== DONE WITH MIGRATION ================ 20703.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40921000 256.583 20.86 -310.362 20.86 -743.741 296.431 -310.362 296.431 -25.0683 GPRESSURE: 40921000 143.5 -0.662513 -139.71 168.459 -662.935 257.344 -155.095 194.246 59.9479 PRESSAVG: 40921000 16.6509 -41.0389 -6.76688 -41.0389 -54.971 -49.8026 -6.76688 -49.8026 8.52939 GPRESSAVG: 40921000 15.4203 -40.482 -6.48952 -42.0669 -53.6721 -52.7842 -6.61433 -49.7955 8.53136 TIMING: 40921000 CPU: 20701.6, 0.00939461/step Wall: 20701.6, 0.00939461/step, 23.6927 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40921000 1848.0808 10448.2981 6975.8476 84.9845 -81131.2028 568.7730 0.0000 0.0000 24515.9609 -36689.2579 311.5520 -61205.2188 -36501.6992 311.6187 -170.7423 -153.1625 350894.0584 -9.9302 -9.9068 PRESSURE: 40921500 -329.288 -302.296 146.43 -302.296 152.075 266.3 146.43 266.3 -404.883 GPRESSURE: 40921500 -261.523 -374.894 39.5079 -22.0481 134.436 223.848 20.2277 98.1592 -393.367 PRESSAVG: 40921500 -14.7302 -11.1669 27.6831 -11.1669 10.0321 -7.24164 27.6831 -7.24164 20.9985 GPRESSAVG: 40921500 -16.0885 -11.2004 27.9446 -10.7336 11.1718 -6.84927 28.5505 -7.07937 20.9153 TIMING: 40921500 CPU: 20706.2, 0.00922761/step Wall: 20706.2, 0.00922761/step, 23.2702 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40921500 1950.7498 10311.9945 6997.8394 88.5446 -81112.2787 568.6033 0.0000 0.0000 24220.7314 -36973.8157 307.8002 -61194.5471 -36798.9779 309.9312 -194.0321 -173.4847 351163.7501 5.4335 5.3328 PRESSURE: 40922000 -78.5052 125.858 14.5639 125.858 275.688 115.875 14.5639 115.875 137.702 GPRESSURE: 40922000 -19.3312 25.9993 -22.1236 77.5173 295.848 130.153 -93.4534 267.258 51.4757 PRESSAVG: 40922000 2.61599 8.13183 13.1138 8.13183 9.40202 -62.3602 13.1138 -62.3602 5.0596 GPRESSAVG: 40922000 3.77682 6.48937 13.0736 6.09599 8.26177 -62.0399 13.7277 -62.8619 5.08071 TIMING: 40922000 CPU: 20710.8, 0.00930287/step Wall: 20710.8, 0.00930287/step, 23.4587 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40922000 1850.2730 10429.1980 6976.4971 90.2228 -81506.6397 752.4793 0.0000 0.0000 24398.1930 -37009.7765 310.0554 -61407.9695 -36835.2447 309.5874 111.6283 109.3307 351418.2685 5.6925 5.7064 PRESSURE: 40922500 -114.361 413.905 227.746 413.905 249.344 -74.4591 227.746 -74.4591 -72.3811 GPRESSURE: 40922500 -135.959 414.657 245.332 217.076 256.815 74.1135 200.547 -243.289 -10.0841 PRESSAVG: 40922500 29.1972 -28.1153 -7.5049 -28.1153 -28.6955 -24.0628 -7.5049 -24.0628 14.3437 GPRESSAVG: 40922500 31.2499 -30.1418 -8.03389 -29.7218 -29.8148 -23.4876 -7.98347 -25.9149 15.0326 TIMING: 40922500 CPU: 20715.5, 0.00928764/step Wall: 20715.5, 0.00928764/step, 23.4191 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40922500 1914.9986 10532.2459 6907.8471 91.3176 -81040.5201 420.3959 0.0000 0.0000 24171.0820 -37002.6331 307.1693 -61173.7151 -36826.5318 309.8099 20.8674 36.9237 351693.0022 4.9485 5.4892 LDB: ============= START OF LOAD BALANCING ============== 20717.9 LDB: ============== END OF LOAD BALANCING =============== 20717.9 LDB: =============== DONE WITH MIGRATION ================ 20717.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20718.3 LDB: Largest compute 1140 load 0.041299 is 12.5% of average load 0.329195 LDB: Average compute 0.011246 is 3.4% of average load 0.329195 LDB: TIME 20718.3 LOAD: AVG 0.329195 MAX 0.361326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20718.3 LOAD: AVG 0.329195 MAX 0.361326 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20718.3 LOAD: AVG 0.329195 MAX 0.346118 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20718.3 LDB: =============== DONE WITH MIGRATION ================ 20718.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40923000 528.695 -107.327 75.7486 -107.327 -208.094 -185.25 75.7486 -185.25 -84.8121 GPRESSURE: 40923000 534.67 119.072 35.8642 -434.982 -105.196 -184.009 -136.629 -64.9725 -91.2297 PRESSAVG: 40923000 26.1401 45.2945 -43.8854 45.2945 2.77744 -60.8264 -43.8854 -60.8264 -11.1231 GPRESSAVG: 40923000 25.7769 45.8062 -42.525 44.8218 0.961295 -62.6499 -44.2568 -58.0077 -12.1681 TIMING: 40923000 CPU: 20720.1, 0.00925732/step Wall: 20720.1, 0.00925732/step, 23.3413 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40923000 1934.3368 10301.3105 6913.1571 108.2370 -81623.7587 820.3147 0.0000 0.0000 24450.8999 -37095.5027 310.7252 -61546.4025 -36921.2883 310.2609 78.5965 112.7480 349960.4394 5.9315 4.8567 PRESSURE: 40923500 363.404 47.2511 208.83 47.2511 113.294 -105.426 208.83 -105.426 -433.687 GPRESSURE: 40923500 332.715 -111.17 92.2938 11.9001 185.575 -49.9895 99.4717 -193.932 -431.725 PRESSAVG: 40923500 3.81057 -28.2536 -16.9917 -28.2536 -17.433 -21.1138 -16.9917 -21.1138 19.0292 GPRESSAVG: 40923500 5.13419 -25.8303 -19.4537 -27.5838 -17.3294 -20.8587 -18.3733 -22.9665 20.3443 TIMING: 40923500 CPU: 20724.7, 0.00922995/step Wall: 20724.7, 0.00922995/step, 23.271 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40923500 1901.9951 10439.1526 6921.8600 91.2705 -81415.0220 649.2714 0.0000 0.0000 24340.0061 -37071.4663 309.3160 -61411.4724 -36897.3402 310.2927 14.3372 28.8549 350979.8107 1.8022 2.7164 PRESSURE: 40924000 -245.486 -16.0158 195.988 -16.0158 -84.7795 9.54859 195.988 9.54859 -419.661 GPRESSURE: 40924000 -194.67 -131.177 -0.877393 -4.34316 -193.691 40.9827 151.734 -84.3588 -277.674 PRESSAVG: 40924000 24.0436 -31.6698 75.7534 -31.6698 -12.778 -35.9222 75.7534 -35.9222 -13.2669 GPRESSAVG: 40924000 22.5715 -31.361 76.3229 -30.6069 -14.1097 -37.2865 76.4386 -37.3452 -11.9758 TIMING: 40924000 CPU: 20729.4, 0.00928194/step Wall: 20729.4, 0.00928194/step, 23.4008 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40924000 1870.3236 10466.0568 6941.1795 88.0551 -81569.6878 718.2589 0.0000 0.0000 24247.6648 -37238.1492 308.1425 -61485.8140 -37063.1208 310.0856 -249.9755 -222.0117 350518.0616 -0.6671 -1.1713 LDB: ============= START OF LOAD BALANCING ============== 20732.8 LDB: ============== END OF LOAD BALANCING =============== 20732.8 LDB: =============== DONE WITH MIGRATION ================ 20732.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20733.1 LDB: Largest compute 3367 load 0.040090 is 12.2% of average load 0.328253 LDB: Average compute 0.011266 is 3.4% of average load 0.328253 LDB: TIME 20733.1 LOAD: AVG 0.328253 MAX 0.355512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20733.1 LOAD: AVG 0.328253 MAX 0.355512 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20733.1 LOAD: AVG 0.328253 MAX 0.34604 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20733.1 LDB: =============== DONE WITH MIGRATION ================ 20733.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40924500 -220.817 113.064 145.185 113.064 -694.654 295.29 145.185 295.29 -8.89979 GPRESSURE: 40924500 -209.642 -50.0292 42.6997 120.563 -583.079 133.04 242.956 333.496 -88.2341 PRESSAVG: 40924500 30.6467 -49.9959 -4.23358 -49.9959 -16.5316 -9.17154 -4.23358 -9.17154 27.9128 GPRESSAVG: 40924500 29.8489 -51.0173 -4.73732 -48.0881 -17.231 -9.32442 -2.15516 -10.3853 27.5755 TIMING: 40924500 CPU: 20734, 0.0092927/step Wall: 20734, 0.00929269/step, 23.4266 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40924500 1879.0497 10409.9165 6935.4840 95.7536 -81373.4478 639.1293 0.0000 0.0000 24405.9015 -37008.2132 310.1534 -61414.1147 -36829.9610 310.4234 -308.1234 -293.6520 351194.8058 14.0093 13.3978 WRITING COORDINATES TO DCD FILE AT STEP 40925000 WRITING COORDINATES TO RESTART FILE AT STEP 40925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40925000 37.392 96.1507 -63.3767 96.1507 -303.26 -58.1305 -63.3767 -58.1305 392.238 GPRESSURE: 40925000 159.724 165.196 -165.798 -44.3007 -290.296 -146.602 119.101 1.4996 310.86 PRESSAVG: 40925000 -34.8585 -28.1476 15.2283 -28.1476 8.27927 -7.62738 15.2283 -7.62738 -8.3208 GPRESSAVG: 40925000 -32.1987 -28.8213 14.2209 -29.3778 7.70173 -7.23056 16.1591 -7.27789 -9.40523 TIMING: 40925000 CPU: 20738.7, 0.00934269/step Wall: 20738.7, 0.0093427/step, 23.5514 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40925000 1880.9011 10350.9837 6848.9765 99.1282 -81494.3688 776.8851 0.0000 0.0000 24159.2223 -37378.2718 307.0185 -61537.4941 -37210.2670 308.2189 42.1233 60.0961 349697.2426 -11.6333 -11.3007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40925000 PRESSURE: 40925500 -333.866 -120.661 43.0482 -120.661 -290.442 221.415 43.0482 221.415 -295.853 GPRESSURE: 40925500 -192.825 -88.0163 66.9118 -153.882 -414.635 262.489 75.5566 29.969 -245.742 PRESSAVG: 40925500 29.2443 -43.6023 -64.4774 -43.6023 -31.0779 -19.7956 -64.4774 -19.7956 -9.22347 GPRESSAVG: 40925500 29.2518 -43.4206 -64.1323 -42.8521 -31.085 -21.3353 -65.8779 -21.5688 -11.0247 TIMING: 40925500 CPU: 20743.3, 0.00923668/step Wall: 20743.3, 0.00923668/step, 23.2829 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40925500 1831.2640 10398.2746 6933.0195 97.6472 -81454.5216 555.1680 0.0000 0.0000 24397.2443 -37241.9040 310.0434 -61639.1483 -37066.5040 308.8129 -306.7204 -284.4005 349714.1694 -3.6857 -4.2860 LDB: ============= START OF LOAD BALANCING ============== 20747.6 LDB: ============== END OF LOAD BALANCING =============== 20747.6 LDB: =============== DONE WITH MIGRATION ================ 20747.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20748 LDB: Largest compute 898 load 0.042306 is 12.8% of average load 0.330002 LDB: Average compute 0.011270 is 3.4% of average load 0.330002 LDB: TIME 20748 LOAD: AVG 0.330002 MAX 0.357665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20748 LOAD: AVG 0.330002 MAX 0.357665 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20748 LOAD: AVG 0.330002 MAX 0.347889 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20748 LDB: =============== DONE WITH MIGRATION ================ 20748 Info: useSync: 1 useProxySync: 0 PRESSURE: 40926000 461.201 40.3038 32.4987 40.3038 -65.0376 173.226 32.4987 173.226 -291.133 GPRESSURE: 40926000 410.884 66.8847 -138.304 -226.348 -86.1675 45.7161 -20.1647 164.063 -253.34 PRESSAVG: 40926000 11.9799 15.9812 -26.1508 15.9812 47.7392 12.0467 -26.1508 12.0467 -18.8335 GPRESSAVG: 40926000 11.0165 15.9638 -27.1467 15.8042 46.7514 10.0771 -25.9743 15.0645 -17.8796 TIMING: 40926000 CPU: 20747.9, 0.00928712/step Wall: 20747.9, 0.00928712/step, 23.4087 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40926000 1939.4017 10350.1973 6919.8995 96.6428 -81309.9607 474.3467 0.0000 0.0000 24428.2958 -37101.1768 310.4380 -61529.4726 -36926.8772 309.9309 35.0099 23.7919 349441.0694 13.6285 13.2961 PRESSURE: 40926500 244.672 51.0661 -139.506 51.0661 244.441 240.442 -139.506 240.442 -396.201 GPRESSURE: 40926500 148.323 45.4186 -40.4014 7.49696 300.318 205.009 -240.657 299.287 -306.221 PRESSAVG: 40926500 14.7361 -40.8422 -97.8935 -40.8422 -42.3806 -56.3615 -97.8935 -56.3615 25.9692 GPRESSAVG: 40926500 15.1281 -40.9099 -97.9587 -42.0633 -40.9999 -51.7738 -97.6204 -57.1091 26.4559 TIMING: 40926500 CPU: 20752.6, 0.00927959/step Wall: 20752.6, 0.00927959/step, 23.3884 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40926500 1896.8355 10327.9471 6899.2978 101.8366 -81537.4636 706.4163 0.0000 0.0000 24264.9418 -37340.1885 308.3620 -61605.1303 -37159.5828 308.6872 30.9706 47.4731 350560.1565 -0.5584 0.1947 PRESSURE: 40927000 323.359 3.44697 -135.126 3.44697 202.643 -26.4246 -135.126 -26.4246 260.403 GPRESSURE: 40927000 223.512 170.434 -184.021 -36.5433 468.261 -92.606 -21.8021 -73.5529 83.3102 PRESSAVG: 40927000 -18.6672 23.905 38.752 23.905 24.5791 -45.8794 38.752 -45.8794 0.0436163 GPRESSAVG: 40927000 -17.5322 26.3964 38.6668 23.5266 23.8 -45.625 37.6448 -47.1831 -1.49324 TIMING: 40927000 CPU: 20757.2, 0.00926855/step Wall: 20757.2, 0.00926855/step, 23.3593 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40927000 1916.2628 10467.9010 6891.0236 93.1200 -81653.8115 826.4087 0.0000 0.0000 24340.4900 -37118.6054 309.3221 -61459.0954 -36936.8599 308.4019 262.1353 258.3612 350623.7270 1.9852 1.5915 LDB: ============= START OF LOAD BALANCING ============== 20762.5 LDB: ============== END OF LOAD BALANCING =============== 20762.5 LDB: =============== DONE WITH MIGRATION ================ 20762.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20762.8 LDB: Largest compute 3309 load 0.040862 is 12.4% of average load 0.328840 LDB: Average compute 0.011243 is 3.4% of average load 0.328840 LDB: TIME 20762.8 LOAD: AVG 0.32884 MAX 0.356195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20762.8 LOAD: AVG 0.32884 MAX 0.356195 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20762.8 LOAD: AVG 0.32884 MAX 0.346683 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20762.8 LDB: =============== DONE WITH MIGRATION ================ 20762.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40927500 615.575 -248.369 44.7736 -248.369 85.5043 365.336 44.7736 365.336 382.35 GPRESSURE: 40927500 546.115 -35.9985 -101.543 -120.791 249.749 370.96 146.797 245.524 327.228 PRESSAVG: 40927500 36.137 42.7067 34.3378 42.7067 -10.6242 22.5776 34.3378 22.5776 -29.0537 GPRESSAVG: 40927500 36.7558 40.6807 34.2197 44.897 -11.5184 22.8702 36.9069 21.3634 -28.3446 TIMING: 40927500 CPU: 20761.9, 0.00932293/step Wall: 20761.9, 0.00932293/step, 23.4951 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40927500 1907.9308 10356.8261 6983.0051 93.7534 -81502.4184 771.1190 0.0000 0.0000 24269.0347 -37120.7492 308.4141 -61389.7839 -36942.8602 309.5116 361.1432 374.3639 349136.7115 -1.1803 -1.0357 PRESSURE: 40928000 -163.572 21.6605 -462.724 21.6605 -94.2375 -199.21 -462.724 -199.21 -213.945 GPRESSURE: 40928000 -216.594 -22.7083 -408.73 -4.65687 -119.865 -220.661 -214.108 -61.2709 -81.2866 PRESSAVG: 40928000 5.89446 -30.3959 -13.2591 -30.3959 -32.6288 -46.1452 -13.2591 -46.1452 23.2501 GPRESSAVG: 40928000 5.81333 -28.9774 -13.4717 -31.9464 -33.6209 -45.6071 -14.5011 -44.0521 24.8168 TIMING: 40928000 CPU: 20766.5, 0.00930563/step Wall: 20766.5, 0.00930563/step, 23.4502 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40928000 1865.6575 10554.3592 6884.5204 96.5001 -81511.4140 689.2142 0.0000 0.0000 24599.6961 -36821.4665 312.6161 -61421.1626 -36635.7741 310.0855 -157.2517 -139.2488 350611.4195 -1.1614 -0.9969 PRESSURE: 40928500 109.357 39.2024 -250.807 39.2024 6.39717 -44.6434 -250.807 -44.6434 457.999 GPRESSURE: 40928500 142.374 14.1437 -277.084 -28.4648 24.0379 111.626 -160.789 24.5743 529.478 PRESSAVG: 40928500 73.4921 7.35058 -32.0765 7.35058 -27.0436 -70.5277 -32.0765 -70.5277 8.70892 GPRESSAVG: 40928500 72.4068 10.6922 -30.7624 8.34137 -25.8455 -71.1162 -32.1582 -69.7312 6.70717 TIMING: 40928500 CPU: 20771.2, 0.00927922/step Wall: 20771.2, 0.00927922/step, 23.3823 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40928500 1872.6835 10362.4388 6895.2898 91.2254 -81427.8893 657.4491 0.0000 0.0000 24353.5406 -37195.2622 309.4880 -61548.8028 -37018.8705 310.1405 191.2511 231.9633 349660.1560 18.3858 17.7562 LDB: ============= START OF LOAD BALANCING ============== 20777.3 LDB: ============== END OF LOAD BALANCING =============== 20777.3 LDB: =============== DONE WITH MIGRATION ================ 20777.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20777.7 LDB: Largest compute 454 load 0.042137 is 12.8% of average load 0.328313 LDB: Average compute 0.011249 is 3.4% of average load 0.328313 LDB: TIME 20777.7 LOAD: AVG 0.328313 MAX 0.360449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20777.7 LOAD: AVG 0.328313 MAX 0.360449 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20777.7 LOAD: AVG 0.328313 MAX 0.345929 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20777.7 LDB: =============== DONE WITH MIGRATION ================ 20777.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40929000 -333.827 -4.655 107.341 -4.655 317.632 31.9246 107.341 31.9246 -469.917 GPRESSURE: 40929000 -246.759 -43.4206 24.0572 -12.6318 342.986 57.9191 196.752 240.556 -508.782 PRESSAVG: 40929000 72.3688 20.1927 -48.9282 20.1927 -26.7646 -31.3565 -48.9282 -31.3565 -0.122148 GPRESSAVG: 40929000 71.671 17.3165 -50.1786 22.6379 -24.8634 -31.5884 -48.8106 -33.0869 0.020626 TIMING: 40929000 CPU: 20775.8, 0.00932529/step Wall: 20775.8, 0.00932529/step, 23.4971 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40929000 1916.0055 10439.1590 6872.1528 106.4073 -81723.2050 674.3380 0.0000 0.0000 24344.7287 -37370.4138 309.3760 -61715.1425 -37197.5670 309.2902 -162.0373 -137.5184 349660.2894 15.1607 15.6094 PRESSURE: 40929500 -512.191 -179.365 106.887 -179.365 -193.303 40.473 106.887 40.473 -193.924 GPRESSURE: 40929500 -327.316 -457.506 14.7505 5.3711 -64.0163 8.98275 64.2015 127.851 -437.137 PRESSAVG: 40929500 61.1687 27.6982 57.9983 27.6982 -36.2602 10.5648 57.9983 10.5648 2.43954 GPRESSAVG: 40929500 60.2356 26.1158 57.8991 27.4281 -36.8395 7.67811 56.7053 8.9925 0.783681 TIMING: 40929500 CPU: 20780.5, 0.00928149/step Wall: 20780.5, 0.00928149/step, 23.3855 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40929500 1939.7394 10430.0746 6950.9060 114.2919 -81509.4247 555.5438 0.0000 0.0000 24361.6909 -37157.1781 309.5915 -61518.8690 -36977.0900 309.3446 -299.8063 -276.1565 351026.9068 9.1160 8.0599 WRITING COORDINATES TO DCD FILE AT STEP 40930000 WRITING COORDINATES TO RESTART FILE AT STEP 40930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40930000 79.7106 117.737 199.136 117.737 376.936 298.708 199.136 298.708 592.821 GPRESSURE: 40930000 191.004 -21.6396 144.196 55.226 387.494 436.504 216.338 -53.1637 509.119 PRESSAVG: 40930000 70.5642 -40.9883 -31.6396 -40.9883 -58.6337 2.69675 -31.6396 2.69675 6.45655 GPRESSAVG: 40930000 71.3241 -39.2944 -30.5865 -42.0122 -59.5632 3.55145 -31.402 1.32513 6.1039 TIMING: 40930000 CPU: 20785.1, 0.00930586/step Wall: 20785.1, 0.00930587/step, 23.4456 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40930000 1926.4240 10601.1503 6933.4504 97.6622 -81565.0837 746.6800 0.0000 0.0000 24341.4398 -36918.2771 309.3342 -61259.7169 -36741.0056 309.8183 349.8225 362.5390 349350.2072 6.1290 5.9550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40930000 PRESSURE: 40930500 236.165 260.499 -178.667 260.499 562.874 84.2425 -178.667 84.2425 265.96 GPRESSURE: 40930500 287.238 219.793 -273.464 273.728 472.684 -28.722 18.7695 18.9922 393.67 PRESSAVG: 40930500 40.9918 -28.456 16.2849 -28.456 -29.451 17.1124 16.2849 17.1124 13.2121 GPRESSAVG: 40930500 41.7012 -30.4741 16.0009 -30.0673 -28.3464 16.5852 16.3765 19.3965 13.3092 TIMING: 40930500 CPU: 20789.7, 0.00925128/step Wall: 20789.7, 0.00925128/step, 23.3068 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40930500 1887.2349 10492.0640 6892.2289 83.0790 -81618.5493 712.5274 0.0000 0.0000 24496.7207 -37054.6944 311.3075 -61551.4151 -36878.2275 310.1988 354.9995 384.5307 350315.6712 8.2510 8.8880 LDB: ============= START OF LOAD BALANCING ============== 20792.2 LDB: ============== END OF LOAD BALANCING =============== 20792.2 LDB: =============== DONE WITH MIGRATION ================ 20792.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20792.6 LDB: Largest compute 1316 load 0.041480 is 12.6% of average load 0.328677 LDB: Average compute 0.011225 is 3.4% of average load 0.328677 LDB: TIME 20792.6 LOAD: AVG 0.328677 MAX 0.350816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20792.6 LOAD: AVG 0.328677 MAX 0.350816 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20792.6 LOAD: AVG 0.328677 MAX 0.346142 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20792.6 LDB: =============== DONE WITH MIGRATION ================ 20792.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40931000 -400.527 -413.485 98.0427 -413.485 200.48 141.227 98.0427 141.227 -816.276 GPRESSURE: 40931000 -446.356 -341.691 132.815 -179.292 217.524 140.187 74.5822 -18.4568 -782.845 PRESSAVG: 40931000 -8.04518 7.65211 -25.3753 7.65211 42.3607 -4.81562 -25.3753 -4.81562 -28.6743 GPRESSAVG: 40931000 -7.3213 12.543 -26.3596 10.844 43.5055 -2.86268 -26.9664 -2.91058 -29.4479 TIMING: 40931000 CPU: 20794.4, 0.0092594/step Wall: 20794.4, 0.0092594/step, 23.326 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40931000 1894.4453 10491.4779 6879.2983 80.7877 -81486.9644 779.6323 0.0000 0.0000 24227.5138 -37133.8092 307.8864 -61361.3230 -36965.5216 310.9384 -338.7743 -337.2260 350241.3114 1.8804 2.2454 PRESSURE: 40931500 147.966 -185.904 222.535 -185.904 788.366 -220.862 222.535 -220.862 -69.9115 GPRESSURE: 40931500 214.219 -348.027 120.224 -141.162 669.656 -239.957 266.964 -404.512 -30.2577 PRESSAVG: 40931500 22.8796 -40.6536 78.3549 -40.6536 22.6237 16.3879 78.3549 16.3879 15.5384 GPRESSAVG: 40931500 23.3584 -40.0469 79.169 -41.8919 23.9404 16.0413 76.529 14.9779 15.1091 TIMING: 40931500 CPU: 20799, 0.0093039/step Wall: 20799, 0.0093039/step, 23.4368 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40931500 1897.0848 10390.7046 6853.6367 83.9566 -81468.8998 832.7095 0.0000 0.0000 24258.2723 -37152.5353 308.2773 -61410.8076 -36983.0498 309.3528 288.8068 284.5391 350242.5152 20.3472 20.8026 PRESSURE: 40932000 290.39 -167.14 389.298 -167.14 -204.738 23.419 389.298 23.419 -22.0959 GPRESSURE: 40932000 228.859 -44.099 286.485 93.4695 -3.7441 27.4468 234.795 47.5443 -82.3545 PRESSAVG: 40932000 1.89546 -18.5867 118.717 -18.5867 45.4062 0.196728 118.717 0.196728 15.6619 GPRESSAVG: 40932000 0.343486 -17.439 117.982 -19.0741 45.3984 1.01986 119.486 0.435697 15.7397 TIMING: 40932000 CPU: 20803.7, 0.00925924/step Wall: 20803.7, 0.00925924/step, 23.323 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40932000 1883.5973 10455.0282 6887.4289 90.6745 -81306.3218 499.4301 0.0000 0.0000 24511.4198 -36978.7429 311.4943 -61490.1627 -36801.6894 310.1109 21.1855 47.5867 349959.3021 20.9879 20.4939 LDB: ============= START OF LOAD BALANCING ============== 20807 LDB: ============== END OF LOAD BALANCING =============== 20807 LDB: =============== DONE WITH MIGRATION ================ 20807 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20807.4 LDB: Largest compute 3084 load 0.042944 is 13.1% of average load 0.327306 LDB: Average compute 0.011220 is 3.4% of average load 0.327306 LDB: TIME 20807.4 LOAD: AVG 0.327306 MAX 0.351628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20807.4 LOAD: AVG 0.327306 MAX 0.351628 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20807.4 LOAD: AVG 0.327306 MAX 0.344927 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20807.4 LDB: =============== DONE WITH MIGRATION ================ 20807.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40932500 164.898 42.2533 42.8416 42.2533 285.274 -77.751 42.8416 -77.751 -78.3461 GPRESSURE: 40932500 153.7 14.3509 -59.6699 70.2274 245.343 -94.7572 -55.7943 -221.009 1.85534 PRESSAVG: 40932500 116.924 27.2629 50.549 27.2629 -42.6972 0.837121 50.549 0.837121 -29.2464 GPRESSAVG: 40932500 117.648 26.9356 50.9345 25.1964 -43.8742 2.99657 50.6136 0.329853 -28.6372 TIMING: 40932500 CPU: 20808.3, 0.00926482/step Wall: 20808.3, 0.00926482/step, 23.3358 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40932500 1797.2519 10506.3126 6906.9730 102.4082 -81359.6010 560.2269 0.0000 0.0000 24316.0843 -37170.3441 309.0120 -61486.4284 -36982.6548 309.7128 123.9421 133.6326 349745.0066 14.9935 15.0457 PRESSURE: 40933000 128.519 249.419 180.918 249.419 -172.097 156.021 180.918 156.021 363.88 GPRESSURE: 40933000 147.407 449.953 79.1553 212.166 -80.2674 152.05 237.575 246.134 301.693 PRESSAVG: 40933000 -23.2288 7.88065 53.2729 7.88065 -42.4858 21.3244 53.2729 21.3244 14.4889 GPRESSAVG: 40933000 -22.6092 8.58461 51.804 7.07514 -41.9463 20.1926 55.0382 20.9944 16.222 TIMING: 40933000 CPU: 20812.9, 0.00920604/step Wall: 20812.9, 0.00920604/step, 23.1864 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40933000 1906.7115 10455.5588 6893.1602 87.4462 -81885.1429 1035.3607 0.0000 0.0000 24365.9086 -37140.9969 309.6451 -61506.9055 -36962.4459 309.2358 106.7673 122.9441 350914.4138 -17.0752 -16.1112 PRESSURE: 40933500 -230.668 -291.887 -31.8822 -291.887 -392.931 58.0165 -31.8822 58.0165 -10.0203 GPRESSURE: 40933500 -158.825 -269.363 -50.7185 -289.281 -356.33 -11.975 143.598 -77.9695 -78.9094 PRESSAVG: 40933500 52.4889 -34.1875 -41.9678 -34.1875 -66.614 38.541 -41.9678 38.541 -15.2217 GPRESSAVG: 40933500 51.8903 -35.3237 -42.4706 -34.0576 -65.6625 38.3976 -42.5256 38.2355 -15.2025 TIMING: 40933500 CPU: 20817.5, 0.00920427/step Wall: 20817.5, 0.00920427/step, 23.1807 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40933500 1908.8016 10455.6341 6894.0210 82.2154 -81816.5425 724.0269 0.0000 0.0000 24663.8036 -37088.0398 313.4308 -61751.8435 -36907.7951 310.4553 -211.2065 -198.0214 349946.5423 -9.7823 -9.6582 LDB: ============= START OF LOAD BALANCING ============== 20821.8 LDB: ============== END OF LOAD BALANCING =============== 20821.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20821.8 LDB: ============= START OF LOAD BALANCING ============== 20822.2 LDB: Largest compute 3083 load 0.043550 is 13.2% of average load 0.329864 LDB: Average compute 0.011258 is 3.4% of average load 0.329864 LDB: TIME 20822.2 LOAD: AVG 0.329864 MAX 0.360838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20822.2 LOAD: AVG 0.329864 MAX 0.360838 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20822.2 LOAD: AVG 0.329864 MAX 0.34766 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20822.2 LDB: =============== DONE WITH MIGRATION ================ 20822.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40934000 -32.3837 -21.7897 -32.2667 -21.7897 -537.323 19.2484 -32.2667 19.2484 -464.524 GPRESSURE: 40934000 10.7669 -162.394 60.4428 -81.1212 -595.708 -63.9227 7.28035 52.9249 -442.397 PRESSAVG: 40934000 42.2928 -19.5152 -4.4197 -19.5152 -47.5411 -47.0609 -4.4197 -47.0609 -13.5753 GPRESSAVG: 40934000 43.0758 -18.9685 -3.65039 -16.9479 -49.4418 -47.7333 -4.99411 -47.1199 -13.6669 TIMING: 40934000 CPU: 20822.1, 0.00929545/step Wall: 20822.1, 0.00929545/step, 23.409 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40934000 1931.6786 10472.5068 6844.4244 92.1228 -81636.8851 678.3906 0.0000 0.0000 24528.2918 -37089.4701 311.7087 -61617.7619 -36915.5619 310.2509 -344.7436 -342.4462 350380.8535 -6.2746 -6.6776 PRESSURE: 40934500 392.346 -100.921 174.873 -100.921 617.181 -84.2539 174.873 -84.2539 187.569 GPRESSURE: 40934500 372.071 -12.9692 226.456 -202.63 593.342 -73.4978 131.539 45.7168 255.726 PRESSAVG: 40934500 -34.6074 -46.0414 31.1525 -46.0414 -7.03815 9.73012 31.1525 9.73012 4.88599 GPRESSAVG: 40934500 -34.254 -48.9873 31.2751 -48.2691 -6.37118 10.1872 30.1082 8.86126 4.21659 TIMING: 40934500 CPU: 20826.8, 0.0092154/step Wall: 20826.8, 0.0092154/step, 23.2062 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40934500 1903.3416 10378.3208 6875.0065 97.5539 -81731.7850 727.6802 0.0000 0.0000 24395.7213 -37354.1607 310.0240 -61749.8819 -37182.9881 310.3266 399.0319 407.0465 349561.2526 -12.2532 -12.1362 WRITING COORDINATES TO DCD FILE AT STEP 40935000 WRITING COORDINATES TO RESTART FILE AT STEP 40935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40935000 -75.9408 339.534 170.941 339.534 -188.735 78.1303 170.941 78.1303 -215.75 GPRESSURE: 40935000 62.5838 326.377 90.5289 237.523 -169.7 1.47396 310.074 203.844 -269.733 PRESSAVG: 40935000 17.7846 13.3667 50.323 13.3667 18.3225 -42.3306 50.323 -42.3306 3.88552 GPRESSAVG: 40935000 18.9652 14.4438 50.418 13.3781 17.9141 -41.4097 51.5952 -41.629 3.60418 TIMING: 40935000 CPU: 20831.4, 0.00933395/step Wall: 20831.4, 0.00933395/step, 23.5034 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40935000 1858.2271 10409.0022 6862.4071 82.6270 -81591.3438 657.0933 0.0000 0.0000 24625.4059 -37096.5812 312.9429 -61721.9871 -36917.0751 310.2485 -160.1422 -125.6163 349055.0302 13.3309 13.4945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40935000 LDB: ============= START OF LOAD BALANCING ============== 20836.7 LDB: ============== END OF LOAD BALANCING =============== 20836.7 LDB: =============== DONE WITH MIGRATION ================ 20836.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20837 LDB: Largest compute 454 load 0.039407 is 12.0% of average load 0.329713 LDB: Average compute 0.011226 is 3.4% of average load 0.329713 LDB: TIME 20837 LOAD: AVG 0.329713 MAX 0.354151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20837.1 LOAD: AVG 0.329713 MAX 0.354151 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20837.1 LOAD: AVG 0.329713 MAX 0.347641 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20837.1 LDB: =============== DONE WITH MIGRATION ================ 20837.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40935500 278.581 218.154 -78.8424 218.154 -331.407 62.1973 -78.8424 62.1973 98.8906 GPRESSURE: 40935500 331.382 175.466 -52.7903 257.084 -339.69 38.9644 -28.977 -2.96422 163.569 PRESSAVG: 40935500 1.20471 -18.6843 7.0016 -18.6843 -84.418 -38.9141 7.0016 -38.9141 -9.44309 GPRESSAVG: 40935500 3.00379 -19.7976 5.53943 -18.894 -84.593 -38.6128 7.40026 -36.5561 -8.35929 TIMING: 40935500 CPU: 20836.1, 0.00929457/step Wall: 20836.1, 0.00929457/step, 23.403 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40935500 1915.1352 10452.5244 6911.9174 88.5218 -81764.8715 794.1125 0.0000 0.0000 24340.7054 -37261.9548 309.3249 -61602.6602 -37085.1238 309.3880 15.3551 51.7537 351163.8241 -30.8855 -29.9828 PRESSURE: 40936000 -625.329 -53.815 58.523 -53.815 479.332 -164.087 58.523 -164.087 -498.597 GPRESSURE: 40936000 -549.394 -130.863 42.7931 -62.4438 411.168 -96.4724 121.424 -205.458 -418.502 PRESSAVG: 40936000 15.9565 -6.10893 1.041 -6.10893 -6.10385 -32.6561 1.041 -32.6561 24.9553 GPRESSAVG: 40936000 14.1049 -7.68521 2.21476 -7.03128 -4.94515 -30.0804 2.39839 -32.9765 23.8368 TIMING: 40936000 CPU: 20840.7, 0.0092562/step Wall: 20840.7, 0.0092562/step, 23.3051 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40936000 1899.8574 10360.8041 6864.9511 93.4457 -81523.7440 662.7205 0.0000 0.0000 24296.0835 -37345.8817 308.7578 -61641.9653 -37168.6584 309.3188 -214.8647 -185.5763 350560.0331 11.6026 10.9988 PRESSURE: 40936500 -303.625 -126.099 17.217 -126.099 -475.369 -254.437 17.217 -254.437 -3.67798 GPRESSURE: 40936500 -373.328 -80.1289 -31.7043 -142.145 -435.67 -212.857 -56.0947 -319.52 42.3996 PRESSAVG: 40936500 -72.2249 -5.03489 -35.0754 -5.03489 -0.885933 23.4074 -35.0754 23.4074 17.7209 GPRESSAVG: 40936500 -70.5281 -5.96445 -34.6086 -4.53467 -1.38452 23.9571 -35.0278 24.0063 17.9292 TIMING: 40936500 CPU: 20845.4, 0.00932885/step Wall: 20845.4, 0.00932885/step, 23.4867 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40936500 1893.2343 10374.5548 6858.2063 88.2932 -81375.6386 549.7014 0.0000 0.0000 24545.3508 -37066.2976 311.9255 -61611.6485 -36898.9629 309.8517 -260.8905 -255.5328 351670.5307 -18.4633 -17.9945 LDB: ============= START OF LOAD BALANCING ============== 20851.5 LDB: ============== END OF LOAD BALANCING =============== 20851.5 LDB: =============== DONE WITH MIGRATION ================ 20851.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20851.9 LDB: Largest compute 1766 load 0.040827 is 12.4% of average load 0.328269 LDB: Average compute 0.011219 is 3.4% of average load 0.328269 LDB: TIME 20851.9 LOAD: AVG 0.328269 MAX 0.354227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20851.9 LOAD: AVG 0.328269 MAX 0.354227 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20851.9 LOAD: AVG 0.328269 MAX 0.346032 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20851.9 LDB: =============== DONE WITH MIGRATION ================ 20851.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40937000 -190.029 -118.244 -231.885 -118.244 -39.8165 65.1306 -231.885 65.1306 -618.992 GPRESSURE: 40937000 -93.6728 0.69214 -277.449 75.2093 -55.1074 51.5172 -198.925 178.039 -677.026 PRESSAVG: 40937000 -17.2151 -39.7505 -15.0498 -39.7505 48.0951 -32.3042 -15.0498 -32.3042 3.1381 GPRESSAVG: 40937000 -16.7304 -39.2823 -14.7355 -38.5001 47.4552 -32.0525 -14.546 -31.4189 4.28228 TIMING: 40937000 CPU: 20850, 0.00931338/step Wall: 20850, 0.00931338/step, 23.4464 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40937000 1895.9852 10465.4230 6928.0727 89.7700 -81116.0019 552.8428 0.0000 0.0000 24376.8014 -36807.1068 309.7836 -61183.9082 -36624.9051 310.7785 -282.9460 -275.2687 352556.1622 11.3394 11.6690 PRESSURE: 40937500 459.299 -396.089 -26.0978 -396.089 200.659 85.1486 -26.0978 85.1486 312.032 GPRESSURE: 40937500 528.33 -325.64 -26.3665 -552.213 234.326 65.2693 124.527 77.5231 195.221 PRESSAVG: 40937500 23.1909 -45.0593 -65.6867 -45.0593 -30.344 27.8276 -65.6867 27.8276 -24.1295 GPRESSAVG: 40937500 21.858 -44.9464 -67.0947 -46.238 -31.2989 29.1189 -66.9966 28.0025 -23.3373 TIMING: 40937500 CPU: 20854.7, 0.00929245/step Wall: 20854.7, 0.00929245/step, 23.3924 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40937500 1902.3681 10408.5836 6863.2417 84.3087 -81460.8884 843.4059 0.0000 0.0000 24521.9884 -36836.9921 311.6286 -61358.9805 -36660.4136 310.3055 323.9967 319.2922 350743.5989 -10.4275 -10.9261 PRESSURE: 40938000 -63.0092 57.9651 -229.853 57.9651 18.8645 12.3637 -229.853 12.3637 -38.017 GPRESSURE: 40938000 88.7457 21.9716 -135.226 29.5704 -16.4595 87.7976 -17.3891 37.3938 -58.5333 PRESSAVG: 40938000 -57.3157 -24.3316 -7.35228 -24.3316 29.0554 16.3647 -7.35228 16.3647 4.5122 GPRESSAVG: 40938000 -57.1095 -22.9016 -6.62061 -24.9303 29.4494 15.1374 -8.83454 15.3665 4.00713 TIMING: 40938000 CPU: 20859.3, 0.00923155/step Wall: 20859.3, 0.00923155/step, 23.2379 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40938000 1962.4005 10485.1728 6883.6938 95.8808 -81166.9177 575.1029 0.0000 0.0000 24534.5349 -36630.1321 311.7881 -61164.6670 -36455.1764 311.5288 -27.3872 4.5843 351526.0432 -7.9160 -7.8843 PRESSURE: 40938500 505.708 -83.9054 -441.215 -83.9054 -7.06895 -110.591 -441.215 -110.591 -284.924 GPRESSURE: 40938500 407.734 -193.097 -448.366 -91.1828 -14.0531 -98.103 -264.422 35.3467 -179.653 PRESSAVG: 40938500 70.0932 2.98782 -30.343 2.98782 -10.3301 31.5488 -30.343 31.5488 12.101 GPRESSAVG: 40938500 69.5257 0.873393 -30.9046 2.157 -9.60789 30.7253 -29.3658 32.7736 11.3593 TIMING: 40938500 CPU: 20863.9, 0.00926759/step Wall: 20863.9, 0.00926759/step, 23.3273 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40938500 1849.8557 10340.8287 6880.2525 90.0233 -81326.7366 498.7567 0.0000 0.0000 24541.1259 -37125.8938 311.8718 -61667.0197 -36938.5352 310.6223 71.2382 71.3428 350241.9289 23.9547 23.7590 LDB: ============= START OF LOAD BALANCING ============== 20866.4 LDB: ============== END OF LOAD BALANCING =============== 20866.4 LDB: =============== DONE WITH MIGRATION ================ 20866.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20866.7 LDB: Largest compute 3084 load 0.040942 is 12.4% of average load 0.329971 LDB: Average compute 0.011235 is 3.4% of average load 0.329971 LDB: TIME 20866.7 LOAD: AVG 0.329971 MAX 0.357254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20866.8 LOAD: AVG 0.329971 MAX 0.357254 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20866.8 LOAD: AVG 0.329971 MAX 0.347799 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20866.8 LDB: =============== DONE WITH MIGRATION ================ 20866.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40939000 24.93 -81.7519 -351.325 -81.7519 41.8187 -173.076 -351.325 -173.076 -93.6443 GPRESSURE: 40939000 -38.7788 -160.103 -310.813 -50.6822 149.138 -125.545 -252.27 -59.8768 -91.193 PRESSAVG: 40939000 -19.1088 9.84928 -15.2864 9.84928 3.06655 28.5324 -15.2864 28.5324 -28.4304 GPRESSAVG: 40939000 -20.262 10.701 -13.9723 9.44867 2.36095 28.8667 -14.711 28.1179 -31.0877 TIMING: 40939000 CPU: 20868.5, 0.00925387/step Wall: 20868.5, 0.00925387/step, 23.2915 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40939000 1930.2751 10449.2975 6869.1210 82.5160 -81373.6851 520.3485 0.0000 0.0000 24219.8272 -37302.2997 307.7887 -61522.1269 -37123.9661 309.2187 -8.9652 6.3889 350640.9426 -14.8242 -16.3296 PRESSURE: 40939500 -457.55 11.5607 12.8373 11.5607 -553.626 -200.431 12.8373 -200.431 -641.027 GPRESSURE: 40939500 -555.875 -27.7355 -123.236 -71.0849 -481.836 -205.463 -0.760871 -437.44 -699.471 PRESSAVG: 40939500 -27.9688 -65.0914 -25.5077 -65.0914 -12.4979 -12.4588 -25.5077 -12.4588 -35.6866 GPRESSAVG: 40939500 -27.3311 -65.9299 -26.2817 -63.1464 -14.1362 -12.056 -26.3054 -13.896 -36.0666 TIMING: 40939500 CPU: 20873.2, 0.00924576/step Wall: 20873.2, 0.00924576/step, 23.2698 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40939500 1898.5228 10555.9412 6815.0661 104.8616 -81314.9735 501.4154 0.0000 0.0000 24460.7184 -36978.4480 310.8500 -61439.1663 -36803.4176 310.2963 -550.7341 -579.0609 350219.1249 -25.3844 -25.8446 WRITING COORDINATES TO DCD FILE AT STEP 40940000 WRITING COORDINATES TO RESTART FILE AT STEP 40940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40940000 142.873 14.3571 255.015 14.3571 228.54 -120.098 255.015 -120.098 -525.608 GPRESSURE: 40940000 21.2228 96.7601 378.799 65.0211 304.295 -60.6442 254.879 -85.8059 -377.624 PRESSAVG: 40940000 81.2746 -31.8018 -56.2366 -31.8018 -10.2539 11.3601 -56.2366 11.3601 6.92959 GPRESSAVG: 40940000 80.7992 -30.8154 -54.6902 -33.9698 -12.4248 11.6382 -55.785 12.7585 8.32864 TIMING: 40940000 CPU: 20877.8, 0.00930991/step Wall: 20877.8, 0.00930991/step, 23.4299 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40940000 1876.2624 10459.4598 6825.3899 95.1913 -81514.8770 650.8728 0.0000 0.0000 24525.2196 -37082.4812 311.6697 -61607.7008 -36899.9066 310.8811 -51.3987 -17.3688 348910.2180 25.9834 25.5677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40940000 LDB: ============= START OF LOAD BALANCING ============== 20881.2 LDB: ============== END OF LOAD BALANCING =============== 20881.2 LDB: =============== DONE WITH MIGRATION ================ 20881.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20881.6 LDB: Largest compute 3084 load 0.040905 is 12.4% of average load 0.329638 LDB: Average compute 0.011243 is 3.4% of average load 0.329638 LDB: TIME 20881.6 LOAD: AVG 0.329638 MAX 0.354563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20881.6 LOAD: AVG 0.329638 MAX 0.354563 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20881.6 LOAD: AVG 0.329638 MAX 0.347513 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20881.6 LDB: =============== DONE WITH MIGRATION ================ 20881.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40940500 -560.701 -22.3033 -525.145 -22.3033 -491.384 217.879 -525.145 217.879 -350.182 GPRESSURE: 40940500 -576.518 -179.683 -601.848 -29.3308 -335.783 231.766 -390.229 181.823 -422.657 PRESSAVG: 40940500 -20.4253 -45.0722 35.5532 -45.0722 -2.65949 18.8421 35.5532 18.8421 32.4492 GPRESSAVG: 40940500 -20.7357 -42.9075 36.4756 -44.5559 -2.37066 19.4591 34.001 17.0657 30.2479 TIMING: 40940500 CPU: 20882.5, 0.00928736/step Wall: 20882.5, 0.00928736/step, 23.3719 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40940500 1950.9727 10421.8271 6785.2805 83.8548 -81380.6814 612.6310 0.0000 0.0000 24499.4867 -37026.6286 311.3427 -61526.1153 -36853.1845 310.0976 -467.4225 -444.9860 352473.9854 3.1215 2.3805 PRESSURE: 40941000 121.948 271.185 -44.8627 271.185 64.2703 489.054 -44.8627 489.054 483.734 GPRESSURE: 40941000 126.467 45.8036 5.30877 292.32 118.264 523.718 -152.964 337.35 493.278 PRESSAVG: 40941000 0.755211 -34.5685 -65.1024 -34.5685 52.2846 25.1657 -65.1024 25.1657 3.58475 GPRESSAVG: 40941000 0.518907 -35.8472 -64.3478 -36.7113 52.1911 23.4416 -65.881 24.2928 4.97451 TIMING: 40941000 CPU: 20887.1, 0.00924155/step Wall: 20887.1, 0.00924155/step, 23.2553 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40941000 1879.4073 10399.2743 6890.2441 90.1386 -81410.3064 716.6462 0.0000 0.0000 24008.5444 -37426.0516 305.1037 -61434.5960 -37249.6808 309.0629 223.3175 246.0029 351512.7912 18.8748 19.2282 PRESSURE: 40941500 -109.703 -273.35 218.732 -273.35 -255.326 59.3649 218.732 59.3649 212.155 GPRESSURE: 40941500 46.0058 -301.623 194.481 -161.731 -277.233 -66.2483 22.0857 -8.19163 153.56 PRESSAVG: 40941500 -8.37438 -4.37578 34.0638 -4.37578 25.7113 44.1468 34.0638 44.1468 -0.733623 GPRESSAVG: 40941500 -7.67507 -5.38858 33.1953 -4.12164 27.6453 43.3092 34.6739 42.979 0.415816 TIMING: 40941500 CPU: 20891.7, 0.00922522/step Wall: 20891.7, 0.00922522/step, 23.2129 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40941500 1875.1191 10526.1996 6858.8918 100.1962 -81360.9720 562.8638 0.0000 0.0000 24320.9089 -37116.7927 309.0733 -61437.7016 -36940.8015 309.7764 -50.9582 -25.8890 350586.9178 5.5344 6.7953 LDB: ============= START OF LOAD BALANCING ============== 20896 LDB: ============== END OF LOAD BALANCING =============== 20896 LDB: =============== DONE WITH MIGRATION ================ 20896 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20896.4 LDB: Largest compute 3083 load 0.045699 is 13.9% of average load 0.328542 LDB: Average compute 0.011199 is 3.4% of average load 0.328542 LDB: TIME 20896.4 LOAD: AVG 0.328542 MAX 0.353112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20896.4 LOAD: AVG 0.328542 MAX 0.353112 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20896.4 LOAD: AVG 0.328542 MAX 0.346281 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20896.4 LDB: =============== DONE WITH MIGRATION ================ 20896.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40942000 -618.933 153.549 -262.421 153.549 -387.833 -48.2083 -262.421 -48.2083 240.821 GPRESSURE: 40942000 -598.801 201.74 -132.18 158.01 -292.762 135.324 47.351 -85.2931 153.8 PRESSAVG: 40942000 0.311916 45.4165 30.8139 45.4165 11.1237 -65.1648 30.8139 -65.1648 -7.72595 GPRESSAVG: 40942000 1.7492 45.4013 32.9681 44.8985 12.3927 -66.6897 30.9095 -63.9136 -6.44334 TIMING: 40942000 CPU: 20896.3, 0.00926252/step Wall: 20896.3, 0.00926252/step, 23.3055 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40942000 1902.3534 10457.1686 6873.8491 78.0066 -81305.3235 597.1776 0.0000 0.0000 24377.6523 -37019.1159 309.7944 -61396.7682 -36841.4052 309.2263 -255.3151 -245.9211 351422.0761 1.2366 2.5662 PRESSURE: 40942500 72.6632 129.661 -183.312 129.661 225.542 -84.8806 -183.312 -84.8806 -7.0201 GPRESSURE: 40942500 135.974 74.6885 -179.514 12.9238 281.388 -196.364 -10.5253 -22.3708 -84.4088 PRESSAVG: 40942500 33.6194 19.483 23.0361 19.483 -19.9752 -31.5973 23.0361 -31.5973 34.5547 GPRESSAVG: 40942500 32.6821 20.2616 23.0065 18.2347 -21.1064 -31.1211 20.6859 -31.8061 33.7084 TIMING: 40942500 CPU: 20901, 0.00930293/step Wall: 20901, 0.00930293/step, 23.4059 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40942500 1855.6154 10366.5428 6862.2358 82.2483 -81248.9186 684.6949 0.0000 0.0000 24523.8003 -36873.7810 311.6516 -61397.5813 -36700.9052 310.2769 97.0619 110.9846 352292.5432 16.0663 15.0947 PRESSURE: 40943000 -24.8636 109.082 -239.278 109.082 -443.353 43.8702 -239.278 43.8702 -92.4495 GPRESSURE: 40943000 -43.11 209.338 -65.9569 88.859 -416.479 9.45538 -128.038 -26.8241 -18.9071 PRESSAVG: 40943000 41.9956 -7.27133 -13.6304 -7.27133 -22.533 5.71415 -13.6304 5.71415 -17.1378 GPRESSAVG: 40943000 41.68 -8.04595 -12.714 -7.49846 -22.1467 5.65303 -13.5069 4.82199 -16.3265 TIMING: 40943000 CPU: 20905.6, 0.00921213/step Wall: 20905.6, 0.00921213/step, 23.1762 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40943000 1913.2524 10551.4359 6858.8046 89.5077 -81363.8143 780.0549 0.0000 0.0000 24549.8194 -36620.9394 311.9823 -61170.7588 -36452.5951 311.2088 -186.8888 -159.4986 351875.3744 0.7749 1.0689 LDB: ============= START OF LOAD BALANCING ============== 20910.8 LDB: ============== END OF LOAD BALANCING =============== 20910.8 LDB: =============== DONE WITH MIGRATION ================ 20910.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20911.2 LDB: Largest compute 3083 load 0.042993 is 13.0% of average load 0.329965 LDB: Average compute 0.011274 is 3.4% of average load 0.329965 LDB: TIME 20911.2 LOAD: AVG 0.329965 MAX 0.35297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20911.2 LOAD: AVG 0.329965 MAX 0.35297 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20911.2 LOAD: AVG 0.329965 MAX 0.347731 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20911.2 LDB: =============== DONE WITH MIGRATION ================ 20911.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40943500 -23.6639 245.584 -216.967 245.584 144.449 228.588 -216.967 228.588 101.625 GPRESSURE: 40943500 -61.1132 223.84 -223.731 258.23 204.476 190.77 -112.782 132.886 188.421 PRESSAVG: 40943500 93.3006 9.14309 2.03983 9.14309 -14.2157 108.241 2.03983 108.241 5.04556 GPRESSAVG: 40943500 91.9378 8.68949 2.60663 8.5373 -13.8684 108.897 1.25332 109.633 5.8215 TIMING: 40943500 CPU: 20910.2, 0.00929949/step Wall: 20910.2, 0.00929949/step, 23.3947 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40943500 1929.1591 10427.9270 6847.3489 90.7557 -81496.2630 731.8342 0.0000 0.0000 24308.7002 -37160.5378 308.9181 -61469.2380 -36992.6017 311.2000 74.1368 110.5946 350046.8625 28.0435 27.9637 PRESSURE: 40944000 -507.869 150.976 297.004 150.976 -148.443 137.744 297.004 137.744 -410.149 GPRESSURE: 40944000 -513.448 143.899 71.6166 -0.0761639 -191.515 21.312 254.262 73.8777 -367.934 PRESSAVG: 40944000 10.0483 37.5784 54.0996 37.5784 15.0058 19.4404 54.0996 19.4404 33.9859 GPRESSAVG: 40944000 9.0375 37.3235 55.3683 37.2265 15.5434 19.29 54.4679 20.0653 35.0962 TIMING: 40944000 CPU: 20914.9, 0.00926091/step Wall: 20914.9, 0.00926091/step, 23.2963 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40944000 1967.3361 10491.1443 6844.9055 92.1996 -80948.4336 511.9822 0.0000 0.0000 24394.8487 -36646.0172 310.0129 -61040.8659 -36467.9631 310.2050 -355.4868 -357.6321 352198.7308 19.6800 19.8924 PRESSURE: 40944500 -188.382 -157.622 -39.725 -157.622 -476.571 106.986 -39.725 106.986 -349.936 GPRESSURE: 40944500 -88.3337 -152.118 -25.9985 -197.931 -377.847 28.4288 -11.3784 334.559 -408.79 PRESSAVG: 40944500 -2.13293 14.9677 34.4296 14.9677 32.2001 25.4514 34.4296 25.4514 31.5919 GPRESSAVG: 40944500 -2.28098 13.6604 35.1491 12.6931 32.7885 24.8168 34.7354 26.221 30.6742 TIMING: 40944500 CPU: 20919.5, 0.0092528/step Wall: 20919.5, 0.00925281/step, 23.2747 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40944500 1939.6262 10410.7597 6889.4955 86.7569 -81309.8337 651.8901 0.0000 0.0000 24533.9725 -36797.3328 311.7809 -61331.3054 -36621.6500 311.5842 -338.2966 -291.6571 351629.4697 20.5530 20.3939 LDB: ============= START OF LOAD BALANCING ============== 20925.6 LDB: ============== END OF LOAD BALANCING =============== 20925.6 LDB: =============== DONE WITH MIGRATION ================ 20925.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20926 LDB: Largest compute 3084 load 0.040715 is 12.4% of average load 0.329568 LDB: Average compute 0.011215 is 3.4% of average load 0.329568 LDB: TIME 20926 LOAD: AVG 0.329568 MAX 0.35185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20926 LOAD: AVG 0.329568 MAX 0.35185 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20926 LOAD: AVG 0.329568 MAX 0.34724 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20926 LDB: =============== DONE WITH MIGRATION ================ 20926 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40945000 WRITING COORDINATES TO RESTART FILE AT STEP 40945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40945000 288.381 -389.486 145.668 -389.486 -48.2419 184.914 145.668 184.914 195.76 GPRESSURE: 40945000 222.895 -289.6 -117.266 -202.293 64.4671 48.1593 215.715 104.544 184.336 PRESSAVG: 40945000 -28.2773 11.148 -41.8278 11.148 27.514 44.3269 -41.8278 44.3269 20.365 GPRESSAVG: 40945000 -29.4041 12.0381 -42.2502 11.8133 28.6534 44.1155 -43.1288 42.6223 20.5442 TIMING: 40945000 CPU: 20924.1, 0.00929076/step Wall: 20924.1, 0.00929076/step, 23.3689 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40945000 1960.4326 10496.7534 6938.1798 91.2915 -81581.8547 872.3463 0.0000 0.0000 24374.1662 -36848.6848 309.7501 -61222.8510 -36672.8936 311.3199 145.2998 157.2328 351236.0469 6.5339 6.5979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40945000 PRESSURE: 40945500 -420.071 -307.431 27.576 -307.431 14.519 69.5706 27.576 69.5706 84.5523 GPRESSURE: 40945500 -317.612 -121.556 -13.2283 -344.031 42.6278 162.931 174.111 66.9861 -37.8866 PRESSAVG: 40945500 22.4698 10.4681 118.311 10.4681 -18.5279 -4.50067 118.311 -4.50067 -14.7327 GPRESSAVG: 40945500 21.3596 9.52824 119.506 9.36842 -19.7123 -5.52389 119.485 -2.85371 -15.0404 TIMING: 40945500 CPU: 20928.8, 0.00927261/step Wall: 20928.8, 0.00927261/step, 23.3219 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40945500 1856.6612 10481.7716 6911.8532 88.7658 -81791.0648 893.4025 0.0000 0.0000 24739.8382 -36818.7724 314.3971 -61558.6105 -36634.4197 310.7007 -106.9998 -104.2901 351806.3618 -3.5969 -4.4644 PRESSURE: 40946000 -88.7947 279.766 15.0227 279.766 64.4919 140.544 15.0227 140.544 219.834 GPRESSURE: 40946000 -36.1437 139.722 91.865 335.013 180.843 224.054 -101.979 131.725 71.7881 PRESSAVG: 40946000 -46.9255 2.39762 58.8787 2.39762 16.4404 -39.7626 58.8787 -39.7626 20.3886 GPRESSAVG: 40946000 -44.9708 3.35531 58.8609 2.81018 16.6761 -39.3047 59.281 -39.0082 18.0403 TIMING: 40946000 CPU: 20933.4, 0.00931835/step Wall: 20933.4, 0.00931835/step, 23.4356 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40946000 1921.6080 10369.5881 6896.6134 97.4920 -81420.9660 732.9708 0.0000 0.0000 24635.8495 -36766.8442 313.0756 -61402.6937 -36589.3647 311.3643 65.1771 72.1624 351727.9160 -3.3655 -3.4181 PRESSURE: 40946500 458.176 351.973 -167.55 351.973 299.737 -56.3494 -167.55 -56.3494 166.838 GPRESSURE: 40946500 473.911 272.058 -135.57 99.6314 366.463 -220.937 -142.223 39.3593 211.186 PRESSAVG: 40946500 -43.9367 49.9088 75.7423 49.9088 11.8443 -25.8481 75.7423 -25.8481 7.59179 GPRESSAVG: 40946500 -44.7711 50.6796 77.1506 49.0774 11.6128 -25.4837 75.359 -24.4627 9.16203 TIMING: 40946500 CPU: 20938.1, 0.00929214/step Wall: 20938.1, 0.00929214/step, 23.3684 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40946500 1928.2908 10400.6028 6939.2593 95.3722 -81436.3171 859.9788 0.0000 0.0000 24419.0364 -36793.7767 310.3203 -61212.8131 -36626.0367 311.1045 308.2502 350.5201 351849.2437 -8.1669 -7.9988 LDB: ============= START OF LOAD BALANCING ============== 20940.5 LDB: ============== END OF LOAD BALANCING =============== 20940.5 LDB: =============== DONE WITH MIGRATION ================ 20940.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20940.9 LDB: Largest compute 898 load 0.040080 is 12.2% of average load 0.327763 LDB: Average compute 0.011187 is 3.4% of average load 0.327763 LDB: TIME 20940.9 LOAD: AVG 0.327763 MAX 0.34844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20940.9 LOAD: AVG 0.327763 MAX 0.34844 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20940.9 LOAD: AVG 0.327763 MAX 0.345057 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20940.9 LDB: =============== DONE WITH MIGRATION ================ 20940.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40947000 -145.631 -136.497 42.1268 -136.497 389.358 365.596 42.1268 365.596 70.4777 GPRESSURE: 40947000 14.8188 -114.365 148.17 -316.634 387.24 154.1 191.216 308.54 2.8867 PRESSAVG: 40947000 -17.8825 -20.227 41.5371 -20.227 5.28954 0.983087 41.5371 0.983087 4.66687 GPRESSAVG: 40947000 -18.4889 -19.3124 39.5757 -20.2863 6.13396 -0.111809 41.6062 1.73293 3.73925 TIMING: 40947000 CPU: 20942.7, 0.00924971/step Wall: 20942.7, 0.00924971/step, 23.2604 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40947000 1908.1181 10444.3361 6987.3140 80.5044 -81573.2881 764.4190 0.0000 0.0000 24496.2251 -36892.3714 311.3012 -61388.5965 -36709.5868 311.2444 104.7351 134.9817 351324.2891 -2.6420 -2.8719 PRESSURE: 40947500 -373.018 -67.7625 -161.661 -67.7625 -371.199 -331.96 -161.661 -331.96 -121.382 GPRESSURE: 40947500 -375.918 41.803 -104.162 -165.266 -465.649 -328.495 -182.87 -241.623 -11.4073 PRESSAVG: 40947500 38.5855 -37.5899 15.2361 -37.5899 -10.0472 -35.4602 15.2361 -35.4602 21.6839 GPRESSAVG: 40947500 36.8456 -39.6429 15.5943 -39.1285 -11.3499 -34.8642 15.9002 -35.745 22.9809 TIMING: 40947500 CPU: 20947.3, 0.0092631/step Wall: 20947.3, 0.0092631/step, 23.2928 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40947500 1890.1589 10349.2561 6867.0570 95.8713 -81277.3628 570.5275 0.0000 0.0000 24524.7768 -36979.7153 311.6641 -61504.4920 -36805.7246 310.3705 -288.5328 -284.3248 352080.2780 16.7407 16.1589 PRESSURE: 40948000 -99.94 226.743 184.087 226.743 -665.923 -301.693 184.087 -301.693 -18.9454 GPRESSURE: 40948000 -271.208 316.45 179.259 173.258 -343.553 -302.046 -18.1039 -314.45 -95.8207 PRESSAVG: 40948000 -16.2203 -4.87149 14.8322 -4.87149 -3.22041 -34.2684 14.8322 -34.2684 33.4345 GPRESSAVG: 40948000 -17.3171 -2.26696 14.7044 -6.0547 -1.66682 -35.4192 16.4432 -33.6987 33.5412 TIMING: 40948000 CPU: 20952, 0.00923997/step Wall: 20952, 0.00923997/step, 23.2334 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40948000 1937.2290 10568.7934 6872.7031 93.1622 -81340.0221 663.0564 0.0000 0.0000 24248.0953 -36956.9828 308.1480 -61205.0781 -36781.7655 310.1682 -261.6027 -236.8608 351042.9442 4.6646 4.8524 LDB: ============= START OF LOAD BALANCING ============== 20955.3 LDB: ============== END OF LOAD BALANCING =============== 20955.3 LDB: =============== DONE WITH MIGRATION ================ 20955.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20955.7 LDB: Largest compute 454 load 0.040918 is 12.5% of average load 0.328528 LDB: Average compute 0.011231 is 3.4% of average load 0.328528 LDB: TIME 20955.7 LOAD: AVG 0.328528 MAX 0.35223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20955.7 LOAD: AVG 0.328528 MAX 0.35223 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20955.7 LOAD: AVG 0.328528 MAX 0.345976 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20955.7 LDB: =============== DONE WITH MIGRATION ================ 20955.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40948500 -303.103 179.264 -96.2755 179.264 -23.4349 -90.5757 -96.2755 -90.5757 166.7 GPRESSURE: 40948500 -259.986 84.6506 -92.3434 74.6708 81.3879 -62.6345 -65.6824 -30.4202 97.8629 PRESSAVG: 40948500 53.1547 -49.4934 -22.5171 -49.4934 -25.5404 22.5213 -22.5171 22.5213 16.9731 GPRESSAVG: 40948500 54.1216 -49.3488 -22.0062 -48.299 -26.7708 23.3026 -24.0357 20.8805 16.1273 TIMING: 40948500 CPU: 20956.6, 0.00929838/step Wall: 20956.6, 0.00929838/step, 23.379 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40948500 1958.1350 10537.2586 6844.3409 84.2998 -81510.4024 634.8338 0.0000 0.0000 24332.5366 -37118.9977 309.2210 -61451.5343 -36939.8697 310.1892 -53.2793 -26.9118 351096.4336 14.8625 14.4927 PRESSURE: 40949000 -534.511 -208.491 -35.9198 -208.491 -138.024 32.261 -35.9198 32.261 98.3422 GPRESSURE: 40949000 -512.557 -157.878 -76.6838 -261.24 -134.14 11.0033 193.837 21.0242 147.055 PRESSAVG: 40949000 -8.18817 -17.0151 15.5966 -17.0151 -11.2567 52.4174 15.5966 52.4174 13.3605 GPRESSAVG: 40949000 -9.21049 -17.5156 17.3914 -16.8642 -11.5317 52.3839 13.7018 51.7421 13.3835 TIMING: 40949000 CPU: 20961.2, 0.00926063/step Wall: 20961.2, 0.00926062/step, 23.2828 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40949000 1971.1707 10452.9833 6854.7183 92.8939 -81213.9447 406.0671 0.0000 0.0000 24400.4405 -37035.6708 310.0840 -61436.1113 -36853.3648 309.6507 -191.3977 -166.5472 349872.6569 -2.0281 -2.4529 PRESSURE: 40949500 -100.613 -67.4431 69.5575 -67.4431 19.0242 -19.3788 69.5575 -19.3788 133.066 GPRESSURE: 40949500 -133.249 19.9988 17.73 -14.1734 61.0474 30.5333 197.488 -49.1553 182.933 PRESSAVG: 40949500 5.44002 16.4541 -2.75033 16.4541 -17.2733 61.744 -2.75033 61.744 -8.11744 GPRESSAVG: 40949500 6.07211 18.7437 -5.09623 17.8145 -16.7607 62.2878 -3.10027 62.0142 -6.71361 TIMING: 40949500 CPU: 20965.9, 0.00924423/step Wall: 20965.9, 0.00924423/step, 23.2403 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40949500 1957.3770 10400.9205 6899.8960 103.8521 -81594.0697 636.6960 0.0000 0.0000 24569.9630 -37025.3651 312.2383 -61595.3280 -36848.3086 309.9702 17.1590 36.9103 349984.4184 -6.6503 -5.8007 LDB: ============= START OF LOAD BALANCING ============== 20970.2 LDB: ============== END OF LOAD BALANCING =============== 20970.2 LDB: =============== DONE WITH MIGRATION ================ 20970.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20970.5 LDB: Largest compute 3083 load 0.040620 is 12.3% of average load 0.329349 LDB: Average compute 0.011201 is 3.4% of average load 0.329349 LDB: TIME 20970.5 LOAD: AVG 0.329349 MAX 0.355605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20970.5 LOAD: AVG 0.329349 MAX 0.355605 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20970.5 LOAD: AVG 0.329349 MAX 0.346786 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20970.5 LDB: =============== DONE WITH MIGRATION ================ 20970.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40950000 WRITING COORDINATES TO RESTART FILE AT STEP 40950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40950000 387.806 103.622 -205.005 103.622 445.535 118.983 -205.005 118.983 -89.9713 GPRESSURE: 40950000 421.716 206.636 -297.12 134.681 453.362 302.578 -174.295 261.76 -30.6732 PRESSAVG: 40950000 12.2158 -11.5754 -20.4712 -11.5754 4.66822 60.2328 -20.4712 60.2328 3.9482 GPRESSAVG: 40950000 9.86932 -14.1746 -21.016 -10.31 4.24592 61.1673 -20.6845 59.2785 3.86163 TIMING: 40950000 CPU: 20970.5, 0.00932113/step Wall: 20970.5, 0.00932113/step, 23.4323 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40950000 1929.4537 10450.6549 6890.1714 97.6819 -81367.2069 701.4669 0.0000 0.0000 24384.0364 -36913.7418 309.8755 -61297.7782 -36732.5654 311.2999 247.7899 281.4680 350150.7841 6.9441 5.9923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40950000 PRESSURE: 40950500 -288.195 -90.3651 -68.7598 -90.3651 -336.009 -187.685 -68.7598 -187.685 -13.8546 GPRESSURE: 40950500 -236.786 -41.5518 49.7895 47.4096 -277.486 -153.678 33.4573 -98.1636 -56.2573 PRESSAVG: 40950500 10.8882 90.4316 -7.61338 90.4316 29.1276 -26.4389 -7.61338 -26.4389 -4.08162 GPRESSAVG: 40950500 11.2114 90.8705 -7.62084 88.7887 29.5601 -26.8585 -5.35568 -25.9194 -3.01459 TIMING: 40950500 CPU: 20975.2, 0.00931179/step Wall: 20975.2, 0.00931178/step, 23.4075 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40950500 1941.8678 10519.7833 6936.0275 81.0184 -81131.6211 520.9310 0.0000 0.0000 24467.8208 -36664.1722 310.9403 -61131.9930 -36484.8499 312.0631 -212.6860 -190.1763 352694.2868 11.9781 12.5856 PRESSURE: 40951000 -81.7591 -412.962 374.584 -412.962 -434.578 10.1017 374.584 10.1017 -4.84661 GPRESSURE: 40951000 -169.009 -300.228 429.089 -262.83 -215.817 -5.03344 233.329 263.878 -110.912 PRESSAVG: 40951000 8.16274 11.5827 -37.2304 11.5827 -4.19273 -9.43056 -37.2304 -9.43056 -6.27257 GPRESSAVG: 40951000 8.46359 10.473 -39.7332 13.1362 -3.88257 -8.03192 -36.8134 -8.88686 -4.54578 TIMING: 40951000 CPU: 20979.8, 0.00932616/step Wall: 20979.8, 0.00932616/step, 23.4423 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40951000 1918.8437 10341.8449 6880.2331 90.6771 -81316.8105 649.3826 0.0000 0.0000 24526.4324 -36909.3967 311.6851 -61435.8291 -36731.5160 311.0900 -173.7278 -165.2457 351852.3780 -0.7675 0.0117 LDB: ============= START OF LOAD BALANCING ============== 20985.1 LDB: ============== END OF LOAD BALANCING =============== 20985.1 LDB: =============== DONE WITH MIGRATION ================ 20985.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20985.5 LDB: Largest compute 166 load 0.041095 is 12.5% of average load 0.328110 LDB: Average compute 0.011190 is 3.4% of average load 0.328110 LDB: TIME 20985.5 LOAD: AVG 0.32811 MAX 0.355241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 20985.5 LOAD: AVG 0.32811 MAX 0.355241 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 20985.5 LOAD: AVG 0.32811 MAX 0.345592 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 20985.5 LDB: =============== DONE WITH MIGRATION ================ 20985.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40951500 59.8167 -153.298 -307.678 -153.298 640.832 -437.524 -307.678 -437.524 -188.564 GPRESSURE: 40951500 117.96 -77.4864 -141.967 -101.309 654.717 -398.123 -314.572 -293.711 -222.456 PRESSAVG: 40951500 -77.9422 -49.0319 -13.5636 -49.0319 19.7958 -45.0098 -13.5636 -45.0098 -8.00763 GPRESSAVG: 40951500 -77.1937 -47.49 -13.862 -47.6571 20.1919 -43.9278 -14.8394 -47.3739 -8.24817 TIMING: 40951500 CPU: 20984.5, 0.00932858/step Wall: 20984.5, 0.00932858/step, 23.4471 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40951500 1910.1700 10494.6438 6854.4160 83.6426 -81364.1778 768.1672 0.0000 0.0000 24358.8575 -36894.2807 309.5555 -61253.1382 -36718.0386 310.4895 170.6950 183.4071 352529.0716 -22.0513 -21.7500 PRESSURE: 40952000 -216.453 26.0461 157.722 26.0461 -629.407 118.727 157.722 118.727 -435.542 GPRESSURE: 40952000 -319.484 -67.1527 153.9 -67.8072 -621.065 183.396 1.50441 37.649 -344.892 PRESSAVG: 40952000 -57.0171 18.2163 23.2019 18.2163 53.3278 22.2618 23.2019 22.2618 13.0093 GPRESSAVG: 40952000 -56.4015 19.0453 23.366 17.8731 56.3118 23.6754 22.8495 19.4425 9.84976 TIMING: 40952000 CPU: 20989.1, 0.00921705/step Wall: 20989.1, 0.00921705/step, 23.1655 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40952000 1938.7379 10471.0833 6896.4031 85.6596 -80931.9321 444.0788 0.0000 0.0000 24536.5910 -36559.3784 311.8142 -61095.9694 -36375.7369 311.0071 -427.1340 -428.4804 351893.6555 3.1066 3.2534 PRESSURE: 40952500 -461.708 90.008 214.757 90.008 -588.692 -321.505 214.757 -321.505 -206.534 GPRESSURE: 40952500 -281.803 -53.5902 203.702 235.732 -558.302 -291.466 290.322 -247.489 -351.353 PRESSAVG: 40952500 -54.605 -0.131163 13.3031 -0.131163 17.7684 -4.94681 13.3031 -4.94681 -2.04664 GPRESSAVG: 40952500 -54.2157 1.22118 11.1853 -1.1661 16.8891 -3.22809 16.0651 -5.60377 -2.47434 TIMING: 40952500 CPU: 20993.7, 0.00925433/step Wall: 20993.7, 0.00925433/step, 23.2579 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40952500 1942.4278 10482.5349 6880.3812 89.7318 -81158.7247 680.3506 0.0000 0.0000 24301.9661 -36781.3322 308.8325 -61083.2984 -36597.6008 311.9520 -418.9782 -397.1524 353006.9031 -12.9611 -13.2670 LDB: ============= START OF LOAD BALANCING ============== 20999.9 LDB: ============== END OF LOAD BALANCING =============== 20999.9 LDB: =============== DONE WITH MIGRATION ================ 20999.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21000.3 LDB: Largest compute 854 load 0.039579 is 12.0% of average load 0.328552 LDB: Average compute 0.011254 is 3.4% of average load 0.328552 LDB: TIME 21000.3 LOAD: AVG 0.328552 MAX 0.354408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21000.3 LOAD: AVG 0.328552 MAX 0.354408 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21000.3 LOAD: AVG 0.328552 MAX 0.346073 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21000.3 LDB: =============== DONE WITH MIGRATION ================ 21000.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40953000 -124.893 118.472 -275.303 118.472 -154.253 -282.122 -275.303 -282.122 136.389 GPRESSURE: 40953000 -20.6881 76.157 -162.352 165.874 -223.076 -120.735 -352.62 -175.685 120.016 PRESSAVG: 40953000 27.4495 9.80651 -33.73 9.80651 9.61795 41.0557 -33.73 41.0557 23.479 GPRESSAVG: 40953000 27.671 9.76848 -33.0736 12.17 9.95377 39.5391 -35.0185 41.4744 24.5886 TIMING: 40953000 CPU: 20998.4, 0.00930235/step Wall: 20998.4, 0.00930235/step, 23.3773 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40953000 1914.3980 10498.2054 6890.1052 88.4873 -81376.3399 650.4768 0.0000 0.0000 24326.4713 -37008.1960 309.1440 -61334.6673 -36834.8362 310.5859 -47.5855 -41.2493 350993.6556 20.1821 20.7378 PRESSURE: 40953500 642.019 127.434 283.913 127.434 617.189 277.14 283.913 277.14 567.889 GPRESSURE: 40953500 651.489 173.026 415.148 115.934 671.049 227.058 -126.525 170.067 539.027 PRESSAVG: 40953500 -44.5861 -6.3987 -8.23264 -6.3987 16.5261 12.1981 -8.23264 12.1981 -2.21898 GPRESSAVG: 40953500 -42.1735 -7.08067 -7.46503 -5.52062 16.555 10.6168 -7.13928 10.8376 -3.23621 TIMING: 40953500 CPU: 21003, 0.00922919/step Wall: 21003, 0.00922919/step, 23.1922 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40953500 1874.1976 10389.1629 6877.2852 99.7011 -81569.3737 842.4730 0.0000 0.0000 24340.8542 -37145.6997 309.3267 -61486.5539 -36967.3126 309.9105 609.0324 620.5217 349873.4183 -10.0930 -9.6182 PRESSURE: 40954000 -166.008 112.195 -1.79802 112.195 153.842 340.827 -1.79802 340.827 -445.113 GPRESSURE: 40954000 -62.4556 186.642 -90.4709 61.8997 109.204 245.926 -154.901 141.758 -445.358 PRESSAVG: 40954000 -44.5043 -1.5059 60.2094 -1.5059 75.104 50.642 60.2094 50.642 -43.9487 GPRESSAVG: 40954000 -44.0862 -1.80691 59.2709 -0.388632 74.0496 50.6435 62.0953 51.0155 -44.8372 TIMING: 40954000 CPU: 21007.6, 0.00925714/step Wall: 21007.6, 0.00925714/step, 23.2611 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40954000 1821.7599 10405.4826 6869.9421 78.9678 -81491.2245 616.2549 0.0000 0.0000 24158.4405 -37540.3765 307.0086 -61698.8171 -37364.4548 307.4874 -152.4263 -132.8698 350782.7948 -4.4497 -4.9579 PRESSURE: 40954500 -389 -19.145 -68.8632 -19.145 -698.057 -186.659 -68.8632 -186.659 -510.715 GPRESSURE: 40954500 -335.895 -22.9049 -107.869 8.22573 -630.983 -70.4884 54.0117 -161.95 -498.032 PRESSAVG: 40954500 27.9651 -1.28287 -2.58918 -1.28287 4.68594 9.18245 -2.58918 9.18246 3.46904 GPRESSAVG: 40954500 26.0246 0.0784334 -3.5619 -1.76148 5.9348 9.14325 -2.55471 7.82528 3.74919 TIMING: 40954500 CPU: 21012.2, 0.00923296/step Wall: 21012.2, 0.00923296/step, 23.1991 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40954500 1844.5339 10471.6612 6883.7218 85.0042 -81100.5366 336.5577 0.0000 0.0000 24279.4041 -37199.6536 308.5458 -61479.0577 -37020.8434 307.6700 -532.5907 -488.3030 353065.0381 12.0400 11.9029 LDB: ============= START OF LOAD BALANCING ============== 21014.7 LDB: ============== END OF LOAD BALANCING =============== 21014.7 LDB: =============== DONE WITH MIGRATION ================ 21014.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21015.1 LDB: Largest compute 1404 load 0.042283 is 12.8% of average load 0.329337 LDB: Average compute 0.011235 is 3.4% of average load 0.329337 LDB: TIME 21015.1 LOAD: AVG 0.329337 MAX 0.351041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21015.1 LOAD: AVG 0.329337 MAX 0.351041 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21015.1 LOAD: AVG 0.329337 MAX 0.347206 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21015.1 LDB: =============== DONE WITH MIGRATION ================ 21015.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40955000 640.692 15.2863 -4.01937 15.2863 -154.68 -88.4799 -4.01937 -88.4799 -29.5968 GPRESSURE: 40955000 542.869 -64.7519 -9.11516 -96.4147 -94.8688 -56.4506 46.3179 -192.956 34.104 PRESSAVG: 40955000 -11.8884 41.8425 29.6591 41.8425 40.0702 -12.6514 29.6591 -12.6514 -2.11934 GPRESSAVG: 40955000 -10.8926 40.3079 29.2565 41.157 40.0485 -11.3565 29.5416 -12.5208 -0.837133 TIMING: 40955000 CPU: 21016.9, 0.00923753/step Wall: 21016.9, 0.00923753/step, 23.2093 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40955000 1878.3058 10383.9360 6908.7320 80.5506 -81294.2435 570.9863 0.0000 0.0000 24461.3050 -37010.4279 310.8574 -61471.7329 -36828.1642 309.9407 152.1386 160.7013 350925.0756 8.6875 9.4396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40955000 WRITING COORDINATES TO DCD FILE AT STEP 40955000 WRITING COORDINATES TO RESTART FILE AT STEP 40955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40955500 142.5 -364.419 -87.7092 -364.419 234.815 246.628 -87.7092 246.628 -229.489 GPRESSURE: 40955500 211.743 -250.291 -93.0084 -366.594 198.048 147.924 -47.6104 262.105 -185.877 PRESSAVG: 40955500 -4.90495 -11.185 -2.5232 -11.185 35.6766 1.75433 -2.5232 1.75433 10.0385 GPRESSAVG: 40955500 -4.73634 -10.8225 -3.13522 -12.5459 36.6392 1.34878 -4.42057 2.52144 10.6654 TIMING: 40955500 CPU: 21021.5, 0.00923342/step Wall: 21021.5, 0.00923342/step, 23.1977 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40955500 1948.2899 10429.3352 6876.4478 85.6541 -81292.7875 703.2843 0.0000 0.0000 24335.7256 -36914.0506 309.2616 -61249.7762 -36737.3677 310.4525 49.2752 74.6379 351427.4888 13.6034 14.1894 PRESSURE: 40956000 89.3196 100.522 -32.8003 100.522 183.749 444.638 -32.8003 444.638 -340.958 GPRESSURE: 40956000 25.2946 121.686 -16.1761 232.77 238.727 217.569 223.163 487.847 -197.518 PRESSAVG: 40956000 -91.5458 -26.2029 47.8781 -26.2029 -8.65446 10.7105 47.8781 10.7105 7.53698 GPRESSAVG: 40956000 -91.1893 -26.6153 47.0644 -23.6636 -11.1222 10.171 49.0582 11.8148 7.46741 TIMING: 40956000 CPU: 21026.1, 0.00918079/step Wall: 21026.1, 0.00918079/step, 23.0642 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40956000 1914.0937 10444.3531 6819.2184 84.6217 -81495.2132 785.7600 0.0000 0.0000 24556.9978 -36890.1684 312.0735 -61447.1662 -36705.4911 309.7415 -22.6296 22.1679 351717.4640 -30.8878 -31.6147 LDB: ============= START OF LOAD BALANCING ============== 21029.4 LDB: ============== END OF LOAD BALANCING =============== 21029.4 LDB: =============== DONE WITH MIGRATION ================ 21029.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21029.8 LDB: Largest compute 216 load 0.041365 is 12.6% of average load 0.328764 LDB: Average compute 0.011228 is 3.4% of average load 0.328764 LDB: TIME 21029.8 LOAD: AVG 0.328764 MAX 0.354882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21029.8 LOAD: AVG 0.328764 MAX 0.354882 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21029.8 LOAD: AVG 0.328764 MAX 0.346583 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21029.8 LDB: =============== DONE WITH MIGRATION ================ 21029.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40956500 173.612 9.27407 -39.0954 9.27407 -40.9554 -213.221 -39.0954 -213.221 83.9893 GPRESSURE: 40956500 100.917 172.811 -67.4674 32.0059 21.807 -151.958 80.2282 -214.943 103.521 PRESSAVG: 40956500 -1.80959 23.5673 31.9576 23.5673 -35.7099 -20.7921 31.9576 -20.7921 3.27081 GPRESSAVG: 40956500 -1.28848 22.016 33.8515 21.3391 -35.4442 -20.2882 30.0901 -21.596 4.34797 TIMING: 40956500 CPU: 21030.7, 0.00920451/step Wall: 21030.7, 0.00920451/step, 23.1225 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40956500 1917.4080 10505.8226 6849.0722 86.6809 -81402.1215 555.3174 0.0000 0.0000 24457.9661 -37029.8543 310.8150 -61487.8204 -36837.6152 310.3347 72.2151 75.4152 351046.3742 -11.4162 -10.7949 PRESSURE: 40957000 -199.071 -155.538 82.1659 -155.538 -53.2061 -23.2416 82.1659 -23.2416 223.36 GPRESSURE: 40957000 -214.459 -17.0221 -22.2478 -227.937 94.875 -112.166 220.739 64.0572 108.592 PRESSAVG: 40957000 3.5495 -10.4866 -1.31907 -10.4866 1.49998 27.5697 -1.31907 27.5697 -24.2837 GPRESSAVG: 40957000 3.36548 -10.8447 -1.67056 -9.01993 0.306715 25.6927 0.89713 27.9307 -23.1992 TIMING: 40957000 CPU: 21035.3, 0.00921382/step Wall: 21035.3, 0.00921382/step, 23.1446 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40957000 1908.7767 10456.8960 6897.1207 101.5954 -81623.7062 648.1641 0.0000 0.0000 24268.0846 -37343.0688 308.4020 -61611.1534 -37165.9100 308.7581 -9.6392 -3.6642 350039.6127 -6.4114 -6.5090 PRESSURE: 40957500 -0.785647 -112.352 -436.721 -112.352 39.9275 57.2776 -436.721 57.2776 -162.334 GPRESSURE: 40957500 100.062 20.3437 -455.423 -87.7581 -18.6442 127.415 -309.416 27.4548 -163.936 PRESSAVG: 40957500 12.725 -35.9449 20.5043 -35.9449 -44.3349 -14.8648 20.5043 -14.8648 -25.7234 GPRESSAVG: 40957500 11.3786 -34.3551 20.5651 -37.0433 -42.7429 -12.5559 19.5938 -13.4357 -25.1476 TIMING: 40957500 CPU: 21039.9, 0.00916484/step Wall: 21039.9, 0.00916484/step, 23.0203 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40957500 1899.4320 10451.5712 6850.6037 85.2576 -81526.6598 697.0199 0.0000 0.0000 24261.7061 -37281.0692 308.3209 -61542.7754 -37102.8960 309.4353 -41.0640 -27.5062 351047.9745 -19.1111 -18.8373 LDB: ============= START OF LOAD BALANCING ============== 21044.2 LDB: ============== END OF LOAD BALANCING =============== 21044.2 LDB: =============== DONE WITH MIGRATION ================ 21044.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21044.5 LDB: Largest compute 1404 load 0.042124 is 12.8% of average load 0.328380 LDB: Average compute 0.011221 is 3.4% of average load 0.328380 LDB: TIME 21044.5 LOAD: AVG 0.32838 MAX 0.35561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21044.5 LOAD: AVG 0.32838 MAX 0.35561 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21044.5 LOAD: AVG 0.32838 MAX 0.345896 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21044.5 LDB: =============== DONE WITH MIGRATION ================ 21044.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40958000 315.573 11.6914 -201.976 11.6914 -557.125 -243.27 -201.976 -243.27 -115.963 GPRESSURE: 40958000 323.532 -58.9577 -79.5008 -33.6167 -547.302 -229.273 -244.88 -241.281 -70.3898 PRESSAVG: 40958000 23.0543 -41.4624 6.67574 -41.4624 14.5448 18.6891 6.67574 18.6891 -8.53245 GPRESSAVG: 40958000 24.9963 -42.1787 6.96443 -40.2617 15.1055 20.7941 6.72879 14.7143 -8.99801 TIMING: 40958000 CPU: 21044.5, 0.00924148/step Wall: 21044.5, 0.00924148/step, 23.2115 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40958000 1921.6361 10529.2877 6840.0372 96.3083 -81275.6047 542.7441 0.0000 0.0000 24446.2671 -36899.3242 310.6663 -61345.5913 -36722.5566 310.3298 -119.1718 -98.0533 351353.6837 9.6889 10.3679 PRESSURE: 40958500 -39.5806 24.4209 -81.1854 24.4209 546.116 98.5815 -81.1854 98.5815 7.31662 GPRESSURE: 40958500 77.7327 89.7153 -130.796 -158.436 390.271 75.2912 -177.44 248.163 190.703 PRESSAVG: 40958500 -34.0478 -80.4305 -3.5119 -80.4305 17.441 17.4584 -3.5119 17.4584 19.5203 GPRESSAVG: 40958500 -33.8678 -81.219 -4.33288 -80.3295 15.9328 13.5576 -3.68002 18.5226 19.8135 TIMING: 40958500 CPU: 21049.1, 0.00920839/step Wall: 21049.1, 0.00920839/step, 23.1271 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40958500 1875.3099 10628.3415 6846.0155 93.5607 -81457.2187 618.2361 0.0000 0.0000 24365.4420 -37030.3130 309.6392 -61395.7550 -36854.4561 309.8634 171.2839 219.5688 349534.3222 0.9711 0.6262 PRESSURE: 40959000 154.687 -190.225 107.069 -190.225 125.716 -77.672 107.069 -77.672 273.697 GPRESSURE: 40959000 127.334 -241.396 66.4906 -374.511 245.878 -204.333 300.342 -88.8383 274.105 PRESSAVG: 40959000 29.1241 -16.4006 62.9876 -16.4006 -61.5086 6.42483 62.9876 6.42483 3.69554 GPRESSAVG: 40959000 27.8011 -13.5845 62.6886 -16.2137 -62.5209 6.5052 63.215 5.41626 3.74246 TIMING: 40959000 CPU: 21053.7, 0.00923865/step Wall: 21053.7, 0.00923865/step, 23.2018 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40959000 1966.5249 10433.9027 6867.5965 89.6368 -81487.8621 659.8331 0.0000 0.0000 24616.9744 -36853.3937 312.8357 -61470.3681 -36670.8812 311.1748 184.6998 215.7721 348701.7882 -9.5630 -10.3258 LDB: ============= START OF LOAD BALANCING ============== 21058.9 LDB: ============== END OF LOAD BALANCING =============== 21058.9 LDB: =============== DONE WITH MIGRATION ================ 21058.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21059.3 LDB: Largest compute 1404 load 0.041520 is 12.6% of average load 0.329135 LDB: Average compute 0.011243 is 3.4% of average load 0.329135 LDB: TIME 21059.3 LOAD: AVG 0.329135 MAX 0.351175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21059.3 LOAD: AVG 0.329135 MAX 0.351175 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21059.3 LOAD: AVG 0.329135 MAX 0.346583 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21059.3 LDB: =============== DONE WITH MIGRATION ================ 21059.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40959500 -188.098 23.6945 207.795 23.6945 -889.235 63.5112 207.795 63.5112 -520.985 GPRESSURE: 40959500 -305.731 -28.227 299.314 6.45093 -758.416 0.960264 399.547 129.522 -477.698 PRESSAVG: 40959500 -10.8114 0.863211 29.9401 0.863211 -11.4748 35.5999 29.9401 35.5999 7.106 GPRESSAVG: 40959500 -10.0935 0.238751 30.036 1.4688 -12.9065 34.3037 28.7868 34.0557 6.11707 TIMING: 40959500 CPU: 21058.3, 0.00926445/step Wall: 21058.3, 0.00926445/step, 23.2654 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40959500 1946.6011 10425.2143 6858.3062 80.3601 -81236.1271 325.6342 0.0000 0.0000 24286.4894 -37313.5218 308.6359 -61600.0112 -37132.1303 310.4958 -532.7726 -513.9482 350095.9385 -5.0601 -5.6277 WRITING COORDINATES TO DCD FILE AT STEP 40960000 WRITING COORDINATES TO RESTART FILE AT STEP 40960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40960000 -322.047 -506.364 -112.748 -506.364 -837.12 92.4375 -112.748 92.4375 -142.732 GPRESSURE: 40960000 -378.513 -500.647 -96.8628 -558.902 -695.558 115.99 -317.167 72.0336 -139.856 PRESSAVG: 40960000 -65.5781 -0.683811 -21.3238 -0.683811 78.5856 -12.0347 -21.3238 -12.0347 -23.3392 GPRESSAVG: 40960000 -64.4875 -0.510355 -21.1748 -0.910781 77.7844 -12.3929 -20.4876 -11.7394 -24.0493 TIMING: 40960000 CPU: 21063.1, 0.00948718/step Wall: 21063.1, 0.00948718/step, 23.8234 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40960000 1927.2508 10597.5467 6875.2323 87.2108 -81793.8983 803.6308 0.0000 0.0000 24246.5016 -37256.5253 308.1277 -61503.0269 -37068.2234 308.6692 -433.9662 -404.6424 350920.4461 -3.4439 -3.5842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40960000 PRESSURE: 40960500 -213.085 -314.38 121.809 -314.38 100.111 -103.311 121.809 -103.311 -10.3852 GPRESSURE: 40960500 14.5369 -327.918 -55.6373 -356.985 55.3055 -141.656 199.701 173.452 -149.63 PRESSAVG: 40960500 4.94437 -51.6454 -1.48914 -51.6454 38.0501 -61.8311 -1.48914 -61.8311 -6.41734 GPRESSAVG: 40960500 4.6379 -53.1657 -1.58012 -50.9875 37.1807 -61.7621 -1.17919 -60.7345 -5.08646 TIMING: 40960500 CPU: 21067.7, 0.00920699/step Wall: 21067.7, 0.00920699/step, 23.1185 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40960500 1863.7566 10453.0116 6875.2369 90.9930 -81548.2049 724.9605 0.0000 0.0000 24472.4986 -37067.7477 310.9997 -61540.2463 -36880.6607 310.2116 -41.1200 -26.5958 349477.6572 12.1924 12.2441 LDB: ============= START OF LOAD BALANCING ============== 21073.8 LDB: ============== END OF LOAD BALANCING =============== 21073.8 LDB: =============== DONE WITH MIGRATION ================ 21073.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21074.2 LDB: Largest compute 1404 load 0.040106 is 12.2% of average load 0.329998 LDB: Average compute 0.011242 is 3.4% of average load 0.329998 LDB: TIME 21074.2 LOAD: AVG 0.329998 MAX 0.355284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21074.2 LOAD: AVG 0.329998 MAX 0.355284 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21074.2 LOAD: AVG 0.329998 MAX 0.347517 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21074.2 LDB: =============== DONE WITH MIGRATION ================ 21074.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40961000 133.426 -152.905 -86.0311 -152.905 -278.325 -312.007 -86.0311 -312.007 -284.135 GPRESSURE: 40961000 250.048 -216.164 -94.583 -180.432 -249.472 -286.035 -10.4948 -157.688 -318.473 PRESSAVG: 40961000 12.264 -6.90673 75.5975 -6.90673 1.11545 6.54962 75.5975 6.54962 -12.76 GPRESSAVG: 40961000 15.2596 -5.28466 75.7502 -7.20131 -0.12783 4.30514 75.3643 6.88085 -11.463 TIMING: 40961000 CPU: 21072.3, 0.00926194/step Wall: 21072.3, 0.00926194/step, 23.2552 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40961000 1903.7035 10579.0270 6841.0861 93.1401 -81756.6212 821.0966 0.0000 0.0000 24495.2197 -37023.3483 311.2884 -61518.5680 -36843.0708 310.2000 -143.0113 -105.9654 350199.3873 0.2065 1.2229 PRESSURE: 40961500 96.3368 -3.4843 177.69 -3.4843 932.362 -254.837 177.69 -254.837 89.7132 GPRESSURE: 40961500 72.3436 -154.737 277.908 -113.462 863.455 -289.725 382.398 -233.592 204.289 PRESSAVG: 40961500 10.0529 1.04538 36.2623 1.04538 21.8208 -81.3263 36.2623 -81.3263 -5.11091 GPRESSAVG: 40961500 11.3719 0.6504 35.1535 -0.933357 20.7078 -79.5855 37.1777 -81.575 -4.99052 TIMING: 40961500 CPU: 21076.9, 0.00923557/step Wall: 21076.9, 0.00923557/step, 23.1877 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40961500 1934.0674 10337.9770 6834.0224 95.2185 -81725.9272 939.9543 0.0000 0.0000 24437.6565 -37147.0312 310.5569 -61584.6877 -36965.7364 309.3205 372.8042 380.0292 350781.1146 8.9209 9.0297 PRESSURE: 40962000 139.064 -41.2452 216.104 -41.2452 -346.537 -193.572 216.104 -193.572 -507.575 GPRESSURE: 40962000 236.024 -80.4582 53.013 -156.059 -341.17 -135.634 82.2977 -200.61 -518.251 PRESSAVG: 40962000 -2.86537 -24.1019 43.5019 -24.1019 13.7111 1.22667 43.5019 1.22667 -6.30367 GPRESSAVG: 40962000 -1.88109 -25.039 43.2685 -23.7116 13.5916 1.89684 42.7602 -0.912976 -5.76031 TIMING: 40962000 CPU: 21081.6, 0.00931278/step Wall: 21081.6, 0.00931278/step, 23.3802 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40962000 1933.6993 10356.5161 6809.8993 96.0577 -81485.5047 652.7096 0.0000 0.0000 24402.7007 -37233.9221 310.1127 -61636.6228 -37044.3083 309.1785 -238.3496 -207.7991 349795.2297 1.5140 1.9834 PRESSURE: 40962500 -228.395 -85.553 -402.394 -85.553 -287.797 -16.1746 -402.394 -16.1746 -147.031 GPRESSURE: 40962500 -100.646 -127.251 -367.473 29.5789 -352.359 -23.4363 -385.51 10.0399 -195.932 PRESSAVG: 40962500 36.0385 56.1593 -15.1051 56.1593 -3.31559 9.50385 -15.1051 9.50385 11.0494 GPRESSAVG: 40962500 38.7939 54.0722 -15.154 57.2122 -3.79583 8.96152 -16.4022 11.3674 10.4395 TIMING: 40962500 CPU: 21086.2, 0.00923463/step Wall: 21086.2, 0.00923463/step, 23.1828 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40962500 1858.1421 10454.8472 6826.4251 73.8858 -81202.9672 456.5157 0.0000 0.0000 24378.8048 -37154.3464 309.8090 -61533.1512 -36969.6238 309.8947 -221.0745 -216.3123 352385.8142 14.5908 15.1459 LDB: ============= START OF LOAD BALANCING ============== 21088.7 LDB: ============== END OF LOAD BALANCING =============== 21088.7 LDB: =============== DONE WITH MIGRATION ================ 21088.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21089 LDB: Largest compute 454 load 0.044062 is 13.4% of average load 0.328577 LDB: Average compute 0.011228 is 3.4% of average load 0.328577 LDB: TIME 21089 LOAD: AVG 0.328577 MAX 0.352237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21089 LOAD: AVG 0.328577 MAX 0.352237 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21089 LOAD: AVG 0.328577 MAX 0.346183 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21089 LDB: =============== DONE WITH MIGRATION ================ 21089.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40963000 -568.92 79.1437 38.4818 79.1437 -130.674 -277.453 38.4818 -277.453 -195.227 GPRESSURE: 40963000 -424.407 30.1191 44.9516 -25.3323 -300.376 -228.23 -42.9731 -230.114 -120.592 PRESSAVG: 40963000 11.685 -36.625 -17.6861 -36.625 17.4 -79.852 -17.6861 -79.852 6.67786 GPRESSAVG: 40963000 11.9 -36.6541 -16.9851 -36.4545 16.7278 -80.0376 -18.293 -82.8147 7.30503 TIMING: 40963000 CPU: 21090.8, 0.00925759/step Wall: 21090.8, 0.00925759/step, 23.2391 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40963000 1923.6085 10441.8332 6879.7210 92.4022 -81505.5381 594.2083 0.0000 0.0000 24475.6694 -37098.0956 311.0400 -61573.7649 -36918.1792 309.3278 -298.2736 -281.7916 349742.1450 11.9210 11.9776 PRESSURE: 40963500 -213.573 -287.598 -9.22781 -287.598 -218.439 -110.816 -9.22781 -110.816 -375.365 GPRESSURE: 40963500 -192.583 -189.215 -73.8448 -392.423 -52.671 -342.086 -15.757 11.0247 -433.614 PRESSAVG: 40963500 -26.5417 -68.1163 9.83577 -68.1163 74.4389 -13.4019 9.83577 -13.4019 21.9839 GPRESSAVG: 40963500 -26.327 -66.0741 9.60744 -67.477 74.241 -13.3928 9.20862 -12.2667 22.0738 TIMING: 40963500 CPU: 21095.5, 0.00934746/step Wall: 21095.5, 0.00934745/step, 23.4634 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40963500 1925.4107 10503.6870 6918.2952 102.3620 -81691.2500 731.6855 0.0000 0.0000 24384.9428 -37124.8669 309.8870 -61509.8097 -36949.2828 309.6588 -269.1255 -226.2892 351124.5759 23.2937 23.3293 PRESSURE: 40964000 -528.794 49.5119 63.3724 49.5119 -232.043 -296.555 63.3724 -296.555 -348.262 GPRESSURE: 40964000 -354.573 54.3506 38.4218 -117.491 -237.209 -344.486 153.535 -264.333 -384.251 PRESSAVG: 40964000 -47.6811 -41.0552 -18.952 -41.0552 38.0158 -71.6951 -18.952 -71.6951 -12.6606 GPRESSAVG: 40964000 -47.3018 -41.3198 -20.6941 -41.5891 36.502 -71.4316 -19.5826 -71.6111 -12.2757 TIMING: 40964000 CPU: 21100.2, 0.00932155/step Wall: 21100.2, 0.00932155/step, 23.3971 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40964000 1938.5290 10492.2381 6850.5050 99.8403 -81359.2711 414.2677 0.0000 0.0000 24395.9460 -37167.9450 310.0269 -61563.8909 -36988.9706 309.0538 -369.6995 -325.3446 349857.6328 -7.4420 -7.6918 LDB: ============= START OF LOAD BALANCING ============== 21103.6 LDB: ============== END OF LOAD BALANCING =============== 21103.6 LDB: =============== DONE WITH MIGRATION ================ 21103.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21103.9 LDB: Largest compute 1788 load 0.039606 is 12.0% of average load 0.330435 LDB: Average compute 0.011263 is 3.4% of average load 0.330435 LDB: TIME 21103.9 LOAD: AVG 0.330435 MAX 0.354168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21103.9 LOAD: AVG 0.330435 MAX 0.354168 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21103.9 LOAD: AVG 0.330435 MAX 0.348093 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21103.9 LDB: =============== DONE WITH MIGRATION ================ 21103.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40964500 453.361 -4.66577 -114.808 -4.66577 406.66 39.544 -114.808 39.544 582.47 GPRESSURE: 40964500 439.84 10.1741 178.306 2.93027 432.451 32.7324 -12.6944 -19.6622 687.581 PRESSAVG: 40964500 -36.7739 -22.9562 -13.1874 -22.9562 61.2726 29.0015 -13.1874 29.0015 -12.4213 GPRESSAVG: 40964500 -39.4086 -23.4669 -11.9822 -23.0633 61.3043 27.3155 -12.2699 30.1416 -14.9525 TIMING: 40964500 CPU: 21104.8, 0.00927915/step Wall: 21104.8, 0.00927915/step, 23.2894 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40964500 1850.4150 10557.6585 6869.6640 92.9007 -81717.9369 770.8986 0.0000 0.0000 24480.3385 -37096.0615 311.0993 -61576.4001 -36910.2824 310.5088 480.8306 519.9575 348446.1281 4.0258 2.3144 WRITING COORDINATES TO DCD FILE AT STEP 40965000 WRITING COORDINATES TO RESTART FILE AT STEP 40965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40965000 -194.652 185.384 2.55192 185.384 -122.02 263.164 2.55192 263.164 284.829 GPRESSURE: 40965000 -217.409 394.446 45.246 282.528 -96.7454 318.834 -161.135 122.438 375.32 PRESSAVG: 40965000 73.6542 -31.5359 44.108 -31.5359 -35.9288 15.5166 44.108 15.5166 11.1571 GPRESSAVG: 40965000 73.3467 -30.9746 43.247 -30.1308 -33.7721 15.6611 46.1662 13.9863 12.8778 TIMING: 40965000 CPU: 21109.5, 0.00936864/step Wall: 21109.5, 0.00936864/step, 23.5127 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40965000 1854.8235 10533.5735 6900.8496 85.3004 -81425.0563 470.6668 0.0000 0.0000 24624.6149 -36955.2275 312.9328 -61579.8424 -36771.9168 310.8219 -10.6143 20.3886 350637.1334 16.2941 17.4841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40965000 PRESSURE: 40965500 -145.312 190.349 342.547 190.349 -397.444 262.612 342.547 262.612 -176.96 GPRESSURE: 40965500 -146.452 241.02 421.79 144.271 -410.251 277.096 464.858 264.12 -114.139 PRESSAVG: 40965500 108.028 -89.3054 -25.5538 -89.3054 -64.0671 -46.9918 -25.5538 -46.9918 -15.3993 GPRESSAVG: 40965500 106.718 -89.5896 -26.1315 -87.8454 -63.9908 -45.9028 -24.601 -48.4338 -13.4844 TIMING: 40965500 CPU: 21114.2, 0.00931406/step Wall: 21114.2, 0.00931406/step, 23.3744 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40965500 1878.3914 10492.8112 6856.3652 104.1817 -81623.6874 780.5999 0.0000 0.0000 24250.6499 -37260.6880 308.1804 -61511.3379 -37080.2094 310.5163 -239.9055 -223.6139 349478.6593 9.5207 9.7476 LDB: ============= START OF LOAD BALANCING ============== 21118.5 LDB: ============== END OF LOAD BALANCING =============== 21118.5 LDB: =============== DONE WITH MIGRATION ================ 21118.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21118.9 LDB: Largest compute 1404 load 0.042043 is 12.8% of average load 0.328965 LDB: Average compute 0.011252 is 3.4% of average load 0.328965 LDB: TIME 21118.9 LOAD: AVG 0.328965 MAX 0.356824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21118.9 LOAD: AVG 0.328965 MAX 0.356824 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21118.9 LOAD: AVG 0.328965 MAX 0.345943 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21118.9 LDB: =============== DONE WITH MIGRATION ================ 21118.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40966000 -9.46875 -71.5998 17.4462 -71.5998 -445.161 -315.036 17.4462 -315.036 -203.93 GPRESSURE: 40966000 4.38539 -150.802 -46.2013 -150.181 -460.462 -200.712 0.221986 -444.087 -61.039 PRESSAVG: 40966000 -27.6729 -100.459 58.2871 -100.459 2.67402 -54.0837 58.2871 -54.0837 -29.2403 GPRESSAVG: 40966000 -26.5932 -99.8195 58.8582 -100.052 2.56681 -53.4868 57.1169 -50.6833 -29.579 TIMING: 40966000 CPU: 21118.8, 0.00928485/step Wall: 21118.8, 0.00928484/step, 23.2998 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40966000 1883.7086 10308.2362 6887.3778 85.9394 -81436.3878 600.7948 0.0000 0.0000 24540.1058 -37130.2252 311.8589 -61670.3309 -36956.4280 310.6180 -219.5199 -172.3718 351155.2771 -18.0797 -17.8685 PRESSURE: 40966500 168.747 367.895 -348.311 367.895 -319.642 1.75623 -348.311 1.75623 -340.03 GPRESSURE: 40966500 233.213 482.729 -163.878 338.041 -327.614 80.7438 -196.208 7.5487 -302.38 PRESSAVG: 40966500 16.8313 -65.2761 -6.78742 -65.2761 -16.193 7.93745 -6.78742 7.93745 0.853636 GPRESSAVG: 40966500 17.0988 -65.4081 -6.12419 -62.7514 -14.7144 7.44775 -6.61411 5.44624 1.60619 TIMING: 40966500 CPU: 21123.4, 0.00922155/step Wall: 21123.4, 0.00922156/step, 23.1397 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40966500 1938.6267 10503.0718 6840.4094 80.0763 -81302.8201 641.5484 0.0000 0.0000 24424.5132 -36874.5743 310.3899 -61299.0875 -36707.4918 309.9164 -163.6416 -132.2604 352654.6180 0.4973 1.3302 PRESSURE: 40967000 373.801 -58.5729 210.433 -58.5729 -460.036 -409.089 210.433 -409.089 -102.003 GPRESSURE: 40967000 348.338 -54.534 280 -45.1245 -485.48 -320.033 94.4488 -412.421 -45.9327 PRESSAVG: 40967000 38.7013 -93.9826 22.2128 -93.9826 -43.8689 -46.7533 22.2128 -46.7533 -6.15198 GPRESSAVG: 40967000 37.9923 -93.9059 23.3844 -96.2393 -44.0795 -45.7482 21.7329 -46.8858 -7.48923 TIMING: 40967000 CPU: 21128.1, 0.00929331/step Wall: 21128.1, 0.00929331/step, 23.3185 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40967000 1908.9716 10442.8655 6853.8459 98.9587 -81495.4297 702.9861 0.0000 0.0000 24658.1019 -36829.6998 313.3584 -61487.8017 -36644.0454 311.1052 -62.7459 -61.0250 351183.4077 -3.7732 -4.5255 LDB: ============= START OF LOAD BALANCING ============== 21133.3 LDB: ============== END OF LOAD BALANCING =============== 21133.3 LDB: =============== DONE WITH MIGRATION ================ 21133.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21133.7 LDB: Largest compute 1404 load 0.041275 is 12.5% of average load 0.330315 LDB: Average compute 0.011254 is 3.4% of average load 0.330315 LDB: TIME 21133.7 LOAD: AVG 0.330315 MAX 0.352227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21133.7 LOAD: AVG 0.330315 MAX 0.352227 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21133.7 LOAD: AVG 0.330315 MAX 0.348259 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21133.7 LDB: =============== DONE WITH MIGRATION ================ 21133.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40967500 481.26 -53.4676 172.24 -53.4676 -416.359 -70.0049 172.24 -70.0049 116.796 GPRESSURE: 40967500 498.085 144.338 131.525 -188.619 -295.288 -99.6059 287.009 -14.5853 105.057 PRESSAVG: 40967500 48.7352 -64.9172 83.3233 -64.9172 -59.7176 -68.2037 83.3233 -68.2037 -1.49736 GPRESSAVG: 40967500 49.2843 -64.0971 82.8844 -63.9564 -62.0235 -67.7487 82.7467 -71.0489 -2.68928 TIMING: 40967500 CPU: 21132.7, 0.00927932/step Wall: 21132.7, 0.00927932/step, 23.2821 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40967500 1918.0416 10505.7020 6829.6493 79.5816 -81202.6059 755.7463 0.0000 0.0000 24403.6861 -36710.1990 310.1252 -61113.8851 -36528.6640 311.7857 60.5658 102.6180 350749.1678 -4.1599 -5.1428 PRESSURE: 40968000 399.428 -105.461 -50.7894 -105.461 260.818 -317.303 -50.7894 -317.303 329.155 GPRESSURE: 40968000 471.958 14.5216 -191.511 -126.439 325.891 -315.258 -0.929134 -253.847 229.618 PRESSAVG: 40968000 23.0608 -47.9104 47.7487 -47.9104 -76.9757 -24.8784 47.7487 -24.8784 6.53393 GPRESSAVG: 40968000 25.5836 -47.7181 48.1941 -46.499 -78.1845 -23.2605 46.7996 -25.1654 5.69321 TIMING: 40968000 CPU: 21137.3, 0.00930737/step Wall: 21137.3, 0.00930737/step, 23.3512 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40968000 1925.0451 10560.3302 6887.9697 97.8314 -81762.7677 939.3454 0.0000 0.0000 24348.0134 -37004.2325 309.4177 -61352.2459 -36833.2834 311.1318 329.8004 342.4888 349768.9359 -15.7937 -15.6359 PRESSURE: 40968500 69.7988 -102.532 -375.288 -102.532 -130.855 121.639 -375.288 121.639 177.897 GPRESSURE: 40968500 123.093 -136.852 -364.57 -75.5582 -15.6196 104.551 -425.448 77.2572 118.316 PRESSAVG: 40968500 64.8486 -48.5052 -39.2276 -48.5052 -53.4276 -27.4582 -39.2276 -27.4582 -23.0355 GPRESSAVG: 40968500 62.2394 -48.9058 -38.4005 -46.064 -51.9654 -28.226 -40.5618 -25.3633 -21.8305 TIMING: 40968500 CPU: 21142, 0.00921439/step Wall: 21142, 0.00921439/step, 23.1166 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40968500 1867.0673 10520.6248 6857.1718 91.7679 -81783.5787 939.5161 0.0000 0.0000 24482.0260 -37025.4048 311.1208 -61507.4309 -36842.9068 310.5478 38.9468 75.2634 349705.0413 -3.8715 -3.8521 LDB: ============= START OF LOAD BALANCING ============== 21148.1 LDB: ============== END OF LOAD BALANCING =============== 21148.1 LDB: =============== DONE WITH MIGRATION ================ 21148.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21148.5 LDB: Largest compute 3083 load 0.041946 is 12.7% of average load 0.329683 LDB: Average compute 0.011277 is 3.4% of average load 0.329683 LDB: TIME 21148.5 LOAD: AVG 0.329683 MAX 0.350452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21148.5 LOAD: AVG 0.329683 MAX 0.350452 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21148.5 LOAD: AVG 0.329683 MAX 0.347353 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21148.5 LDB: =============== DONE WITH MIGRATION ================ 21148.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40969000 67.7099 -102.047 -442.252 -102.047 228.745 -180.756 -442.252 -180.756 189.794 GPRESSURE: 40969000 84.8263 -225.496 -310.059 -172.732 278.803 -252.934 -269.004 -28.8666 213.613 PRESSAVG: 40969000 12.5186 -99.7646 -61.1909 -99.7646 -20.661 -17.745 -61.1909 -17.745 14.2552 GPRESSAVG: 40969000 12.4709 -99.7163 -61.6839 -100.526 -22.3608 -16.1279 -64.8612 -18.3856 15.9506 TIMING: 40969000 CPU: 21146.6, 0.00929397/step Wall: 21146.6, 0.00929397/step, 23.315 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40969000 1952.3967 10514.5358 6829.1828 89.5301 -81546.6620 708.2944 0.0000 0.0000 24326.1756 -37126.5464 309.1402 -61452.7221 -36958.7567 309.6956 162.0829 192.4141 350373.7071 2.0376 2.0202 PRESSURE: 40969500 -143.539 151.208 -119.431 151.208 32.1554 -341.375 -119.431 -341.375 83.1128 GPRESSURE: 40969500 -248.216 62.3798 -246.53 66.3999 88.361 -323.638 43.0526 -221.678 127.501 PRESSAVG: 40969500 63.0746 -8.56432 24.3392 -8.56432 -49.7004 -18.9849 24.3392 -18.9849 -11.8017 GPRESSAVG: 40969500 64.2728 -10.2872 23.9964 -8.5565 -49.8837 -19.619 26.6619 -19.417 -10.8491 TIMING: 40969500 CPU: 21151.2, 0.00925238/step Wall: 21151.2, 0.00925238/step, 23.2093 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40969500 1885.7961 10543.7204 6845.7077 88.0519 -81504.8765 671.2046 0.0000 0.0000 24526.8790 -36943.5167 311.6908 -61470.3957 -36764.3113 309.9877 -9.4236 -10.7846 349606.8025 0.5241 1.1800 WRITING COORDINATES TO DCD FILE AT STEP 40970000 WRITING COORDINATES TO RESTART FILE AT STEP 40970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40970000 166.455 212.241 71.9386 212.241 -177.399 -461.146 71.9386 -461.146 -15.0418 GPRESSURE: 40970000 329.856 302.364 -42.8573 96.3621 -219.062 -489.318 38.3688 -483.548 -84.4324 PRESSAVG: 40970000 9.23128 22.288 -26.0905 22.288 -7.70351 -63.7183 -26.0905 -63.7183 33.522 GPRESSAVG: 40970000 8.68539 20.3681 -25.7876 22.8806 -6.12232 -65.2195 -25.7098 -63.6097 31.6164 TIMING: 40970000 CPU: 21155.9, 0.00928203/step Wall: 21155.9, 0.00928203/step, 23.2824 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40970000 1945.4328 10581.4468 6840.7485 83.8538 -81519.6140 702.7285 0.0000 0.0000 24406.2637 -36959.1399 310.1580 -61365.4036 -36783.7737 310.7691 -8.6621 8.7872 350116.9558 11.6833 11.3932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40970000 PRESSURE: 40970500 414.236 -5.51084 -215.387 -5.51084 327.558 -65.0304 -215.387 -65.0304 -366.446 GPRESSURE: 40970500 346.706 -77.6088 -217.15 139.735 453.942 -89.025 -188.022 -134.945 -274.916 PRESSAVG: 40970500 7.41278 16.7346 -11.0641 16.7346 -43.1243 1.44663 -11.0641 1.44663 -4.39693 GPRESSAVG: 40970500 7.93828 17.4213 -13.2739 17.3406 -44.0623 2.95295 -10.4545 0.859394 -4.08878 TIMING: 40970500 CPU: 21160.5, 0.00926776/step Wall: 21160.5, 0.00926776/step, 23.2453 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40970500 1858.2077 10386.0575 6873.4414 93.5207 -81601.1383 900.3915 0.0000 0.0000 24553.1688 -36936.3506 312.0249 -61489.5194 -36751.2235 311.5716 125.1159 175.2440 351003.7815 -13.3695 -13.4043 LDB: ============= START OF LOAD BALANCING ============== 21163 LDB: ============== END OF LOAD BALANCING =============== 21163 LDB: =============== DONE WITH MIGRATION ================ 21163 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21163.3 LDB: Largest compute 454 load 0.045462 is 13.9% of average load 0.328078 LDB: Average compute 0.011214 is 3.4% of average load 0.328078 LDB: TIME 21163.3 LOAD: AVG 0.328078 MAX 0.349896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21163.3 LOAD: AVG 0.328078 MAX 0.349896 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21163.3 LOAD: AVG 0.328078 MAX 0.345515 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21163.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21163.3 PRESSURE: 40971000 -30.0373 -180.818 108.058 -180.818 -455.037 -213.44 108.058 -213.44 -152.83 GPRESSURE: 40971000 -35.9723 -144.411 79.4992 -114.192 -448.673 -238.328 82.1985 -131.888 -65.8686 PRESSAVG: 40971000 25.0827 53.2405 7.55838 53.2405 -35.0338 43.8798 7.55838 43.8798 26.5402 GPRESSAVG: 40971000 25.8314 53.5409 9.22369 51.7416 -35.3783 42.5833 7.50699 44.2476 27.9481 TIMING: 40971000 CPU: 21165.1, 0.00923162/step Wall: 21165.1, 0.00923162/step, 23.1534 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40971000 1899.4650 10341.0339 6869.9153 88.1196 -81360.3386 678.3071 0.0000 0.0000 24499.1854 -36984.3124 311.3388 -61483.4978 -36809.4391 311.4063 -212.6346 -183.5046 350471.0839 5.5297 6.1337 PRESSURE: 40971500 301.074 236.164 -3.05667 236.164 58.9556 128.54 -3.05667 128.54 688.458 GPRESSURE: 40971500 285.681 76.7121 2.34777 285.616 138.496 193.813 53.4406 172.597 649.319 PRESSAVG: 40971500 34.0314 50.516 29.176 50.516 -7.06544 -30.797 29.176 -30.797 -0.938454 GPRESSAVG: 40971500 33.5848 50.3995 27.6141 50.1511 -6.88046 -29.1705 30.1539 -31.0118 -1.92214 TIMING: 40971500 CPU: 21169.7, 0.00926483/step Wall: 21169.7, 0.00926483/step, 23.2354 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40971500 1955.3708 10569.1148 6834.0883 75.7534 -81744.4326 893.7137 0.0000 0.0000 24467.3098 -36949.0819 310.9338 -61416.3917 -36769.5904 310.6417 349.4957 357.8317 349310.0201 8.6758 8.2607 PRESSURE: 40972000 -401.809 -89.8614 -88.5868 -89.8614 -409.276 -395.504 -88.5868 -395.504 -7.32404 GPRESSURE: 40972000 -298.576 -114.649 41.9746 -51.6853 -479.871 -363.589 140.229 -194.536 3.60618 PRESSAVG: 40972000 32.3013 0.242105 12.7565 0.242105 -24.2218 -17.5696 12.7565 -17.5696 18.7353 GPRESSAVG: 40972000 32.8359 0.279699 15.1944 -0.229149 -23.7432 -18.7392 13.184 -17.3124 18.5237 TIMING: 40972000 CPU: 21174.4, 0.00924404/step Wall: 21174.4, 0.00924404/step, 23.182 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40972000 1885.8262 10590.0900 6844.7232 101.1195 -81478.4860 584.3762 0.0000 0.0000 24312.5306 -37159.8202 308.9668 -61472.3509 -36987.0584 310.7959 -272.8030 -258.2802 349601.9259 8.9383 9.2054 LDB: ============= START OF LOAD BALANCING ============== 21177.7 LDB: ============== END OF LOAD BALANCING =============== 21177.7 LDB: =============== DONE WITH MIGRATION ================ 21177.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21178.1 LDB: Largest compute 3083 load 0.043431 is 13.2% of average load 0.329362 LDB: Average compute 0.011265 is 3.4% of average load 0.329362 LDB: TIME 21178.1 LOAD: AVG 0.329362 MAX 0.353471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21178.1 LOAD: AVG 0.329362 MAX 0.353471 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21178.1 LOAD: AVG 0.329362 MAX 0.347074 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21178.1 LDB: =============== DONE WITH MIGRATION ================ 21178.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40972500 181.48 196.979 88.8865 196.979 -75.6018 -301.062 88.8865 -301.062 -439.967 GPRESSURE: 40972500 180.592 144.704 12.4024 177.2 -58.6774 -544.368 128.722 -227.853 -372.314 PRESSAVG: 40972500 25.0481 -6.54633 -6.26578 -6.54633 -47.5739 -22.9474 -6.26578 -22.9474 -0.936841 GPRESSAVG: 40972500 24.7402 -5.60265 -5.91645 -7.78321 -47.6882 -24.0568 -7.68375 -21.669 -0.911348 TIMING: 40972500 CPU: 21179, 0.00921166/step Wall: 21179, 0.00921166/step, 23.0995 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40972500 1985.8958 10432.2699 6871.9757 99.2983 -81845.8313 732.8743 0.0000 0.0000 24380.7272 -37342.7902 309.8335 -61723.5174 -37176.1207 309.6310 -111.3632 -83.4665 348749.9368 -7.8209 -7.9531 PRESSURE: 40973000 -121.441 304.128 145.048 304.128 -332.345 114.636 145.048 114.636 -265.2 GPRESSURE: 40973000 -235.163 264.386 107.067 387.772 -185.654 68.5542 82.0981 172.567 -216.087 PRESSAVG: 40973000 47.546 21.4577 6.52679 21.4577 2.40943 50.355 6.52679 50.355 2.53421 GPRESSAVG: 40973000 46.5742 20.1735 8.02849 21.9653 1.67971 50.5606 4.84741 51.1354 2.82861 TIMING: 40973000 CPU: 21183.6, 0.00923604/step Wall: 21183.6, 0.00923604/step, 23.1594 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40973000 1889.9461 10283.3048 6892.2295 89.2070 -81692.5458 579.5593 0.0000 0.0000 24279.4142 -37678.8848 308.5460 -61958.2990 -37482.6861 308.2946 -239.6617 -212.3015 349350.4228 17.4965 17.0275 PRESSURE: 40973500 -101.196 -224.084 -31.5689 -224.084 -341.014 -233.811 -31.5689 -233.811 284.673 GPRESSURE: 40973500 -26.9216 -130.865 -182.896 -201.428 -289.224 -267.166 -8.28682 -219.413 209.054 PRESSAVG: 40973500 16.0222 16.3505 86.0013 16.3505 14.4729 -60.6145 86.0013 -60.6145 -0.150474 GPRESSAVG: 40973500 14.8702 16.525 84.3267 16.1913 13.6841 -62.0538 86.1579 -62.8714 -1.08332 TIMING: 40973500 CPU: 21188.2, 0.00924761/step Wall: 21188.2, 0.0092476/step, 23.1871 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40973500 1881.4985 10374.8017 6908.1579 95.8365 -81495.8353 639.1572 0.0000 0.0000 24435.7169 -37160.6666 310.5323 -61596.3835 -36984.0948 308.9189 -52.5125 -35.6969 351171.0814 10.1149 9.1570 LDB: ============= START OF LOAD BALANCING ============== 21192.5 LDB: ============== END OF LOAD BALANCING =============== 21192.5 LDB: =============== DONE WITH MIGRATION ================ 21192.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21192.9 LDB: Largest compute 3084 load 0.042043 is 12.8% of average load 0.328101 LDB: Average compute 0.011227 is 3.4% of average load 0.328101 LDB: TIME 21192.9 LOAD: AVG 0.328101 MAX 0.352216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21192.9 LOAD: AVG 0.328101 MAX 0.352216 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21192.9 LOAD: AVG 0.328101 MAX 0.34564 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21192.9 LDB: =============== DONE WITH MIGRATION ================ 21192.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40974000 -668.473 280.281 -270.502 280.281 51.2833 212.934 -270.502 212.934 -28.3787 GPRESSURE: 40974000 -614.725 183.911 -331.226 220.995 92.1014 233.359 -180.38 130.344 -160.79 PRESSAVG: 40974000 28.7313 -10.2698 14.5403 -10.2698 17.5434 -47.2707 14.5403 -47.2707 15.1398 GPRESSAVG: 40974000 30.1299 -10.228 14.1709 -8.81031 18.2896 -45.7543 14.8981 -43.7028 12.7066 TIMING: 40974000 CPU: 21192.8, 0.00924622/step Wall: 21192.8, 0.00924622/step, 23.1823 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40974000 1923.3599 10421.0697 6900.4444 93.0263 -81344.4683 670.2004 0.0000 0.0000 24575.1887 -36761.1789 312.3047 -61336.3676 -36576.2310 310.5699 -215.1896 -227.8047 352008.7284 20.4715 20.3754 PRESSURE: 40974500 334.327 -199.379 126.595 -199.379 -261.818 21.061 126.595 21.061 -72.4436 GPRESSURE: 40974500 328.823 -14.1044 50.3966 -172.01 -275.622 -109.421 120.159 -27.4263 21.0017 PRESSAVG: 40974500 2.90414 -115.802 10.973 -115.802 31.6217 -10.0397 10.973 -10.0397 22.4006 GPRESSAVG: 40974500 -0.0037017 -117.331 9.91004 -115.953 30.8806 -11.2317 11.2642 -11.2762 24.9113 TIMING: 40974500 CPU: 21197.5, 0.00923476/step Wall: 21197.5, 0.00923476/step, 23.1523 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40974500 1861.5248 10425.1726 6863.2607 77.7547 -81426.0334 872.7800 0.0000 0.0000 24366.8364 -36958.7041 309.6569 -61325.5405 -36784.1410 310.8832 0.0218 24.7342 352706.6073 18.9755 18.5961 WRITING COORDINATES TO DCD FILE AT STEP 40975000 WRITING COORDINATES TO RESTART FILE AT STEP 40975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40975000 221.528 9.01112 -165.119 9.01112 -351.481 -85.9139 -165.119 -85.9139 -397.509 GPRESSURE: 40975000 245.886 89.2905 -190.042 -36.0804 -310.233 -47.3384 -141.393 -56.5512 -481.108 PRESSAVG: 40975000 78.1363 -48.3459 -32.7583 -48.3459 -22.0556 31.9595 -32.7583 31.9595 -16.6066 GPRESSAVG: 40975000 77.3458 -48.8822 -31.9186 -49.5993 -21.4816 31.7489 -31.9586 32.4085 -16.6429 TIMING: 40975000 CPU: 21202.1, 0.00927053/step Wall: 21202.1, 0.00927053/step, 23.2407 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40975000 1854.7126 10448.8893 6903.0322 82.9586 -81478.5564 639.6724 0.0000 0.0000 24315.8746 -37233.4166 309.0093 -61549.2912 -37050.8688 309.9179 -175.8206 -181.8182 351441.4797 13.1580 13.0738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40975000 LDB: ============= START OF LOAD BALANCING ============== 21207.4 LDB: ============== END OF LOAD BALANCING =============== 21207.4 LDB: =============== DONE WITH MIGRATION ================ 21207.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21207.7 LDB: Largest compute 798 load 0.040629 is 12.3% of average load 0.329308 LDB: Average compute 0.011247 is 3.4% of average load 0.329308 LDB: TIME 21207.7 LOAD: AVG 0.329308 MAX 0.354148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21207.7 LOAD: AVG 0.329308 MAX 0.354148 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21207.7 LOAD: AVG 0.329308 MAX 0.346364 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21207.7 LDB: =============== DONE WITH MIGRATION ================ 21207.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40975500 802.082 -50.8809 -49.8836 -50.8809 259.849 -150.526 -49.8836 -150.526 -210.637 GPRESSURE: 40975500 752.537 37.031 -201.533 -139.372 357.569 -71.7636 -113.945 -273.773 -158.939 PRESSAVG: 40975500 88.6266 -67.3302 -15.0203 -67.3302 -59.5527 -3.40207 -15.0203 -3.40207 -12.604 GPRESSAVG: 40975500 87.8072 -67.8034 -16.247 -66.8547 -60.9226 -4.25555 -13.3451 -2.19393 -13.5415 TIMING: 40975500 CPU: 21206.8, 0.00931952/step Wall: 21206.8, 0.00931952/step, 23.3622 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40975500 1931.7282 10496.6093 6851.2044 93.5073 -81631.6331 805.0737 0.0000 0.0000 24543.9797 -36909.5306 311.9081 -61453.5103 -36724.5958 310.0793 283.7647 317.0557 349139.5435 5.4900 4.4477 PRESSURE: 40976000 111.643 144.136 198.95 144.136 -34.3803 -595.096 198.95 -595.096 497.708 GPRESSURE: 40976000 44.8369 -10.4391 149.946 36.4065 91.544 -401.322 126.196 -556.926 462.324 PRESSAVG: 40976000 25.9444 -54.2309 -4.24042 -54.2309 -5.18003 -61.2198 -4.24042 -61.2198 -24.7799 GPRESSAVG: 40976000 23.9548 -54.6606 -2.98392 -53.5838 -4.96417 -60.1991 -3.559 -62.2761 -26.2605 TIMING: 40976000 CPU: 21211.4, 0.00923108/step Wall: 21211.4, 0.00923108/step, 23.1392 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40976000 1924.5925 10408.9914 6870.8335 98.2311 -81330.3603 414.2729 0.0000 0.0000 24599.2733 -37014.1655 312.6108 -61613.4388 -36839.1572 310.8235 191.6568 199.5682 348967.6385 -1.3385 -2.4233 PRESSURE: 40976500 243.831 79.208 39.6827 79.208 354.672 28.0442 39.6827 28.0442 -224.823 GPRESSURE: 40976500 355.183 160.768 14.3957 79.4638 327.514 155.963 103.036 -87.1185 -260.392 PRESSAVG: 40976500 46.8587 -3.8214 -42.7358 -3.8214 -52.8708 6.87032 -42.7358 6.87032 7.50426 GPRESSAVG: 40976500 47.1091 -2.00982 -42.9606 -6.67292 -53.1247 7.02076 -44.4007 7.99033 8.97865 TIMING: 40976500 CPU: 21216, 0.00928427/step Wall: 21216, 0.00928427/step, 23.2713 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40976500 1846.4741 10439.9602 6888.6901 95.3846 -81605.3477 635.2915 0.0000 0.0000 24635.1533 -37064.3940 313.0667 -61699.5473 -36886.6925 309.9063 124.5601 140.7684 348904.5477 0.4974 0.9877 LDB: ============= START OF LOAD BALANCING ============== 21222.2 LDB: ============== END OF LOAD BALANCING =============== 21222.2 LDB: =============== DONE WITH MIGRATION ================ 21222.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21222.5 LDB: Largest compute 1404 load 0.040895 is 12.4% of average load 0.328762 LDB: Average compute 0.011209 is 3.4% of average load 0.328762 LDB: TIME 21222.5 LOAD: AVG 0.328762 MAX 0.350762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21222.5 LOAD: AVG 0.328762 MAX 0.350762 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21222.5 LOAD: AVG 0.328762 MAX 0.345986 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21222.5 LDB: =============== DONE WITH MIGRATION ================ 21222.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40977000 114.258 -82.9495 -452.208 -82.9495 124.671 -303.196 -452.208 -303.196 309.863 GPRESSURE: 40977000 142.913 -29.9309 -469.137 -53.8397 72.3055 -253.905 -401.174 -228.432 378.929 PRESSAVG: 40977000 44.9698 40.9663 4.10819 40.9663 -23.1022 -19.0941 4.10819 -19.0941 25.2594 GPRESSAVG: 40977000 45.3429 41.7896 5.73977 40.1517 -22.5977 -18.1104 5.10889 -20.7048 24.3739 TIMING: 40977000 CPU: 21220.6, 0.00923001/step Wall: 21220.6, 0.00923002/step, 23.134 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40977000 1889.2356 10336.7499 6844.6709 89.1256 -81643.3302 959.4193 0.0000 0.0000 24441.5196 -37082.6094 310.6060 -61524.1290 -36899.4177 309.9001 182.9306 198.0491 350752.0223 15.7090 15.7064 PRESSURE: 40977500 -101.287 -124.863 -55.7308 -124.863 -344.995 -163.157 -55.7308 -163.157 -338.965 GPRESSURE: 40977500 -43.5348 -16.1242 65.311 -170.473 -375.777 -116.15 -35.3155 -352.114 -374.589 PRESSAVG: 40977500 4.17623 13.9714 15.3802 13.9714 -12.8071 -3.87247 15.3802 -3.87247 12.0374 GPRESSAVG: 40977500 4.04669 12.9559 16.349 15.5512 -11.3522 -4.02863 17.0691 -2.15668 10.0183 TIMING: 40977500 CPU: 21225.2, 0.0092347/step Wall: 21225.2, 0.0092347/step, 23.1445 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40977500 1916.8408 10400.3004 6873.8451 95.8990 -81650.4109 589.1102 0.0000 0.0000 24596.3050 -37178.1104 312.5730 -61774.4154 -36996.2311 309.8744 -261.7491 -264.6333 350464.0707 1.1355 0.9043 PRESSURE: 40978000 579.692 451.523 391.435 451.523 511.871 83.3756 391.435 83.3756 185.172 GPRESSURE: 40978000 530.995 367.588 303.377 460.862 613.922 159.552 105.959 67.5172 276.799 PRESSAVG: 40978000 84.9102 19.3561 39.0668 19.3561 -5.86138 -13.5695 39.0668 -13.5695 -6.16233 GPRESSAVG: 40978000 85.7711 20.4368 39.8982 19.0119 -6.11103 -14.6348 38.2614 -12.4805 -5.46714 TIMING: 40978000 CPU: 21229.9, 0.00926545/step Wall: 21229.9, 0.00926546/step, 23.2203 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40978000 1901.5325 10473.8689 6859.0145 90.6862 -81463.0589 751.2470 0.0000 0.0000 24502.5850 -36884.1248 311.3820 -61386.7098 -36708.0006 310.6050 425.5786 473.9049 350255.5798 24.2955 24.7310 PRESSURE: 40978500 371.635 -296.145 84.1825 -296.145 318.312 -127.161 84.1825 -127.161 229.26 GPRESSURE: 40978500 407.129 -228.975 -10.8103 -258.668 327.893 -117.072 72.5564 -56.314 225.785 PRESSAVG: 40978500 19.8799 40.4624 31.7196 40.4624 -5.12569 -4.87138 31.7196 -4.87138 26.9136 GPRESSAVG: 40978500 19.5898 39.8854 28.6457 37.416 -3.90277 -3.78958 31.8729 -6.6731 23.9932 TIMING: 40978500 CPU: 21234.5, 0.00928044/step Wall: 21234.5, 0.00928044/step, 23.2565 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40978500 1923.0989 10429.4154 6878.6838 73.4168 -81642.3915 701.4231 0.0000 0.0000 24486.4182 -37149.9353 311.1766 -61636.3535 -36973.5964 310.0702 306.4026 320.2688 349930.5310 13.8893 13.2268 LDB: ============= START OF LOAD BALANCING ============== 21237 LDB: ============== END OF LOAD BALANCING =============== 21237 LDB: =============== DONE WITH MIGRATION ================ 21237 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21237.3 LDB: Largest compute 3320 load 0.041660 is 12.7% of average load 0.328947 LDB: Average compute 0.011251 is 3.4% of average load 0.328947 LDB: TIME 21237.4 LOAD: AVG 0.328947 MAX 0.356169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21237.4 LOAD: AVG 0.328947 MAX 0.356169 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21237.4 LOAD: AVG 0.328947 MAX 0.346639 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21237.4 LDB: =============== DONE WITH MIGRATION ================ 21237.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40979000 -302.651 -6.52245 -279.487 -6.52245 23.8245 -139.572 -279.487 -139.572 -356.161 GPRESSURE: 40979000 -137.243 197.471 -180.81 -135.429 29.774 -222.21 -121.948 -206.15 -418.235 PRESSAVG: 40979000 21.1655 11.6582 -85.4834 11.6582 14.6528 -43.3255 -85.4834 -43.3255 -1.28636 GPRESSAVG: 40979000 21.0107 14.5435 -84.8724 13.3996 14.5438 -46.2249 -86.3757 -42.789 -2.55281 TIMING: 40979000 CPU: 21239.1, 0.00924597/step Wall: 21239.1, 0.00924597/step, 23.1689 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40979000 1953.8523 10377.5041 6770.7856 83.9292 -81429.3157 679.3295 0.0000 0.0000 24332.3830 -37231.5320 309.2191 -61563.9150 -37044.9757 309.3714 -211.6627 -175.2346 348822.2405 11.5106 11.0006 PRESSURE: 40979500 251.952 94.9724 -234.309 94.9724 -206.189 -287.691 -234.309 -287.691 -76.6319 GPRESSURE: 40979500 485.229 177.535 -143.641 143.719 -188.447 -229.033 -293.703 -143.253 -191.537 PRESSAVG: 40979500 58.8259 7.29881 3.20455 7.29881 -37.7087 -30.9085 3.20455 -30.9085 -5.59757 GPRESSAVG: 40979500 56.7951 7.48143 2.56006 9.67647 -37.9926 -31.4192 2.57219 -29.9622 -5.41794 TIMING: 40979500 CPU: 21243.8, 0.0092715/step Wall: 21243.8, 0.0092715/step, 23.2316 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40979500 1939.9062 10554.8374 6846.9999 95.2948 -81592.1501 703.9722 0.0000 0.0000 24375.9987 -37075.1409 309.7734 -61451.1396 -36899.9264 310.5981 -10.2894 35.0819 350116.3712 5.1732 4.4615 PRESSURE: 40980000 -114.457 29.658 -414.406 29.658 -414.194 -111.621 -414.406 -111.621 -50.8244 GPRESSURE: 40980000 -98.4633 3.94717 -539.076 -86.8258 -378.917 -70.5407 -314.744 -111.76 -40.482 PRESSAVG: 40980000 11.1108 -9.88584 21.3009 -9.88584 -23.0372 -0.0653597 21.3009 -0.0653597 16.78 GPRESSAVG: 40980000 11.2141 -7.97031 21.4865 -10.5104 -23.1123 -0.909858 19.7253 -1.31256 16.5382 TIMING: 40980000 CPU: 21248.4, 0.00928455/step Wall: 21248.4, 0.00928455/step, 23.263 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40980000 1910.5565 10442.2386 6869.9386 98.2974 -81631.1594 813.7501 0.0000 0.0000 24347.6150 -37148.7632 309.4127 -61496.3782 -36971.9450 310.8349 -193.1583 -172.6208 350592.4625 1.6179 1.5467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40980000 WRITING COORDINATES TO DCD FILE AT STEP 40980000 WRITING COORDINATES TO RESTART FILE AT STEP 40980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21251.8 LDB: ============== END OF LOAD BALANCING =============== 21251.8 LDB: =============== DONE WITH MIGRATION ================ 21251.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21252.2 LDB: Largest compute 1404 load 0.040293 is 12.3% of average load 0.328605 LDB: Average compute 0.011254 is 3.4% of average load 0.328605 LDB: TIME 21252.2 LOAD: AVG 0.328605 MAX 0.352363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21252.2 LOAD: AVG 0.328605 MAX 0.352363 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21252.2 LOAD: AVG 0.328605 MAX 0.34618 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21252.2 LDB: =============== DONE WITH MIGRATION ================ 21252.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40980500 556.662 -464.304 509.552 -464.304 85.8804 306.545 509.552 306.545 -623.605 GPRESSURE: 40980500 460.637 -443.104 305.077 -261.935 95.2419 247.154 403.598 215.944 -513.656 PRESSAVG: 40980500 8.90025 -2.91034 36.0262 -2.91034 -57.8625 43.1434 36.0262 43.1434 -10.9385 GPRESSAVG: 40980500 7.55009 -4.28595 34.4274 -1.70831 -57.3888 42.3924 36.3013 45.197 -9.50331 TIMING: 40980500 CPU: 21253.1, 0.00929215/step Wall: 21253.1, 0.00929214/step, 23.2807 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40980500 1880.4470 10439.0626 6794.3185 104.9895 -81663.0522 659.2434 0.0000 0.0000 24199.0883 -37585.9030 307.5252 -61784.9913 -37403.5235 308.7552 6.3124 14.0745 349972.7244 -19.9669 -19.7807 PRESSURE: 40981000 -69.9214 -109.948 127.185 -109.948 -607.325 -81.5771 127.185 -81.5771 -230.625 GPRESSURE: 40981000 -169.976 93.11 126.372 -89.4829 -454.843 -21.7809 -84.3728 66.7375 -248.743 PRESSAVG: 40981000 -19.0042 59.8112 35.4384 59.8112 41.6554 15.8379 35.4384 15.8379 -6.72919 GPRESSAVG: 40981000 -18.9176 60.6067 35.3689 60.089 41.2702 17.5085 34.5817 15.8811 -6.88354 TIMING: 40981000 CPU: 21257.7, 0.00931659/step Wall: 21257.7, 0.00931659/step, 23.3406 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40981000 1864.8557 10428.2487 6844.7165 91.1791 -81980.7013 982.1817 0.0000 0.0000 24355.1702 -37414.3493 309.5087 -61769.5195 -37240.1730 308.4189 -302.6238 -291.1874 349379.4688 5.3073 5.1563 PRESSURE: 40981500 377.722 81.5813 -251.688 81.5813 111.647 274.993 -251.688 274.993 492.258 GPRESSURE: 40981500 383.43 203.84 -311.471 63.5669 273.059 328.866 -114.565 167.735 375.878 PRESSAVG: 40981500 -6.34075 -1.01413 17.8649 -1.01413 48.0368 33.7703 17.8649 33.7703 37.0059 GPRESSAVG: 40981500 -5.80857 -3.01412 17.3979 0.130931 49.0762 33.743 17.6615 34.9033 36.943 TIMING: 40981500 CPU: 21262.4, 0.00931864/step Wall: 21262.4, 0.00931864/step, 23.3445 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40981500 1931.0030 10481.0636 6815.2375 92.9482 -81752.6004 554.6932 0.0000 0.0000 24427.3566 -37450.2983 310.4260 -61877.6548 -37279.5198 308.2374 327.2088 344.1222 348954.6178 26.2340 26.7369 LDB: ============= START OF LOAD BALANCING ============== 21266.7 LDB: ============== END OF LOAD BALANCING =============== 21266.7 LDB: =============== DONE WITH MIGRATION ================ 21266.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21267.1 LDB: Largest compute 1404 load 0.044157 is 13.4% of average load 0.328761 LDB: Average compute 0.011289 is 3.4% of average load 0.328761 LDB: TIME 21267.1 LOAD: AVG 0.328761 MAX 0.354105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21267.1 LOAD: AVG 0.328761 MAX 0.354105 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21267.1 LOAD: AVG 0.328761 MAX 0.346508 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21267.1 LDB: =============== DONE WITH MIGRATION ================ 21267.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40982000 -359.985 -362.69 628.66 -362.69 -9.45979 -13.5297 628.66 -13.5297 -149.464 GPRESSURE: 40982000 -205.226 -28.3229 522.458 -394.463 -164.067 -101.207 492.85 22.8874 -145.327 PRESSAVG: 40982000 -22.7761 -18.8099 28.8528 -18.8099 14.2548 -47.0634 28.8528 -47.0634 -8.40841 GPRESSAVG: 40982000 -22.8913 -19.468 29.2117 -19.6561 16.468 -45.7675 27.7102 -46.6918 -8.21158 TIMING: 40982000 CPU: 21267, 0.00930482/step Wall: 21267, 0.00930482/step, 23.3086 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40982000 1924.8087 10420.3377 6848.6337 82.7273 -81517.6258 556.4608 0.0000 0.0000 24367.3279 -37317.3296 309.6632 -61684.6575 -37134.3906 309.0982 -172.9697 -171.5400 349325.8871 -5.6432 -4.8783 PRESSURE: 40982500 540.991 41.2332 69.277 41.2332 39.5097 -78.5035 69.277 -78.5035 -230.361 GPRESSURE: 40982500 492.397 14.2744 75.4612 -90.8963 121.488 -147.259 228.803 -96.6022 -191.822 PRESSAVG: 40982500 -42.1352 -28.847 41.1175 -28.847 32.178 -55.7157 41.1175 -55.7157 0.720953 GPRESSAVG: 40982500 -41.7897 -27.5961 39.7347 -28.2658 31.9562 -55.6813 43.0275 -55.608 2.15178 TIMING: 40982500 CPU: 21271.7, 0.00925025/step Wall: 21271.7, 0.00925024/step, 23.1706 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40982500 1881.0941 10437.1154 6857.1665 79.4670 -81416.2879 589.3049 0.0000 0.0000 24399.0150 -37173.1250 310.0659 -61572.1400 -36995.6849 310.3172 116.7132 140.6876 348232.8933 -3.0788 -2.5606 PRESSURE: 40983000 -563.746 158.086 460.666 158.086 -400.952 -22.2768 460.666 -22.2768 -81.4724 GPRESSURE: 40983000 -578.071 98.4503 430.202 131.676 -481.583 27.991 453.377 3.32673 123.734 PRESSAVG: 40983000 32.2799 -32.6385 47.8857 -32.6385 -11.5541 1.24249 47.8857 1.24249 19.1786 GPRESSAVG: 40983000 31.3143 -33.2711 48.5715 -32.9082 -10.8827 -0.678668 45.7843 0.65232 19.7405 TIMING: 40983000 CPU: 21276.3, 0.00923779/step Wall: 21276.3, 0.00923779/step, 23.1381 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40983000 1948.1473 10415.0739 6795.1732 88.5676 -81401.8847 497.3309 0.0000 0.0000 24515.6476 -37141.9444 311.5480 -61657.5920 -36962.1214 310.1171 -348.7232 -311.9732 350336.9755 13.3015 13.3907 LDB: ============= START OF LOAD BALANCING ============== 21281.5 LDB: ============== END OF LOAD BALANCING =============== 21281.5 LDB: =============== DONE WITH MIGRATION ================ 21281.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21281.9 LDB: Largest compute 1404 load 0.042867 is 13.0% of average load 0.329355 LDB: Average compute 0.011268 is 3.4% of average load 0.329355 LDB: TIME 21281.9 LOAD: AVG 0.329355 MAX 0.357856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21281.9 LOAD: AVG 0.329355 MAX 0.357856 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21281.9 LOAD: AVG 0.329355 MAX 0.347077 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21281.9 LDB: =============== DONE WITH MIGRATION ================ 21281.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40983500 -182.924 31.6803 -177.213 31.6803 188.998 97.1051 -177.213 97.1051 181.737 GPRESSURE: 40983500 -219.757 129.599 -256.255 -156.216 127.209 192.715 -262.649 149.475 321.571 PRESSAVG: 40983500 -2.10526 2.47118 23.4646 2.47118 45.1867 -47.8882 23.4646 -47.8882 12.2274 GPRESSAVG: 40983500 -0.918369 3.71857 24.6338 2.80594 46.1924 -48.3085 24.4117 -46.6331 10.0215 TIMING: 40983500 CPU: 21280.9, 0.00927581/step Wall: 21280.9, 0.00927581/step, 23.232 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40983500 1884.0189 10496.4425 6790.8735 94.9689 -81337.1592 458.1654 0.0000 0.0000 24299.1358 -37313.5541 308.7966 -61612.6899 -37134.9567 310.1595 62.6038 76.3408 349122.7437 18.4363 18.4318 PRESSURE: 40984000 -362.851 98.1218 -201.883 98.1218 56.0212 303.108 -201.883 303.108 -312.228 GPRESSURE: 40984000 -389.735 53.3707 -201.637 14.3537 231.741 204.868 -167.537 298.377 -392.108 PRESSAVG: 40984000 57.5586 44.9422 -10.9587 44.9422 -9.11057 -70.285 -10.9587 -70.285 6.38423 GPRESSAVG: 40984000 58.3038 45.9436 -10.88 46.3457 -8.18068 -71.0682 -9.29036 -70.1527 6.92075 TIMING: 40984000 CPU: 21285.5, 0.00924001/step Wall: 21285.5, 0.00924001/step, 23.1411 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40984000 1915.0900 10482.8233 6850.6841 95.1071 -81725.8755 629.1357 0.0000 0.0000 24457.9835 -37295.0517 310.8152 -61753.0352 -37121.4643 309.3423 -206.3525 -183.3671 348774.3576 18.2774 19.0146 PRESSURE: 40984500 81.455 -83.3011 66.2458 -83.3011 666.067 -159.843 66.2458 -159.843 109.927 GPRESSURE: 40984500 190.308 63.3557 158.063 -254.305 571.922 -97.2954 -24.6414 -80.5935 146.471 PRESSAVG: 40984500 -30.1613 -64.7619 3.93656 -64.7619 -15.4173 -18.589 3.93656 -18.589 12.4659 GPRESSAVG: 40984500 -28.7403 -65.6245 6.01367 -64.0774 -16.0551 -18.1601 2.15746 -18.5011 11.4168 TIMING: 40984500 CPU: 21290.2, 0.00924859/step Wall: 21290.2, 0.00924859/step, 23.1613 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40984500 1887.3721 10325.1136 6815.7212 108.0032 -81787.7936 765.8388 0.0000 0.0000 24583.1567 -37302.5880 312.4060 -61885.7447 -37124.6321 309.9923 285.8162 302.9002 348364.1337 -11.0376 -11.1262 LDB: ============= START OF LOAD BALANCING ============== 21296.3 LDB: ============== END OF LOAD BALANCING =============== 21296.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21296.3 LDB: ============= START OF LOAD BALANCING ============== 21296.7 LDB: Largest compute 3020 load 0.041135 is 12.5% of average load 0.329333 LDB: Average compute 0.011227 is 3.4% of average load 0.329333 LDB: TIME 21296.7 LOAD: AVG 0.329333 MAX 0.356502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21296.7 LOAD: AVG 0.329333 MAX 0.356502 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21296.7 LOAD: AVG 0.329333 MAX 0.347189 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21296.7 LDB: =============== DONE WITH MIGRATION ================ 21296.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40985000 208.536 -194.588 -501.818 -194.588 352.183 -98.2852 -501.818 -98.2852 287.712 GPRESSURE: 40985000 213.443 -33.169 -374.17 -214.677 434.683 -120.398 -375.307 40.0407 270.07 PRESSAVG: 40985000 24.5536 -37.2262 -20.2573 -37.2262 -17.5687 -68.0846 -20.2573 -68.0846 2.66316 GPRESSAVG: 40985000 23.3968 -37.9533 -19.7747 -37.8881 -16.6425 -68.7394 -20.6806 -66.9865 3.77646 TIMING: 40985000 CPU: 21294.8, 0.00924968/step Wall: 21294.8, 0.00924968/step, 23.1627 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40985000 1896.8988 10422.6031 6790.6571 77.3752 -81763.4453 831.8036 0.0000 0.0000 24330.8270 -37413.2806 309.1993 -61744.1076 -37235.0862 309.8335 282.8101 306.0651 350882.3575 3.2160 3.5103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40985000 WRITING COORDINATES TO DCD FILE AT STEP 40985000 WRITING COORDINATES TO RESTART FILE AT STEP 40985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40985500 -318.506 312.154 -249.373 312.154 19.2111 -116.811 -249.373 -116.811 700.978 GPRESSURE: 40985500 -268.941 167.575 -75.9097 175.454 166.546 -275.85 -50.6874 3.40029 588.213 PRESSAVG: 40985500 -42.2712 -46.7472 -14.0831 -46.7472 -28.5591 -34.9812 -14.0831 -34.9812 10.4243 GPRESSAVG: 40985500 -41.7863 -46.965 -15.0292 -46.9056 -27.487 -33.5524 -13.9879 -36.2953 8.66866 TIMING: 40985500 CPU: 21299.4, 0.00927259/step Wall: 21299.4, 0.00927259/step, 23.2188 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40985500 1886.0679 10296.2387 6812.7657 98.3128 -81310.2181 546.5423 0.0000 0.0000 24320.8243 -37349.4664 309.0722 -61670.2907 -37168.6167 308.5527 133.8942 161.9390 350888.0093 -20.1353 -20.2016 PRESSURE: 40986000 -163.213 -200.321 -147.438 -200.321 -130.085 265.242 -147.438 265.242 -34.4902 GPRESSURE: 40986000 -189.165 -225.548 40.786 -261.868 -38.1189 134.669 -64.0147 284.921 -82.3981 PRESSAVG: 40986000 -26.3767 -28.446 -34.7264 -28.446 61.422 -40.0373 -34.7264 -40.0373 -25.4147 GPRESSAVG: 40986000 -27.4163 -27.1875 -35.0768 -28.1939 60.7548 -38.5458 -36.0042 -39.936 -25.2736 TIMING: 40986000 CPU: 21304.1, 0.00930478/step Wall: 21304.1, 0.00930478/step, 23.2981 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40986000 1905.4949 10228.6356 6884.9830 89.1789 -81360.7330 653.2370 0.0000 0.0000 24422.5231 -37176.6806 310.3646 -61599.2037 -36992.6660 308.9519 -109.2626 -103.2273 349900.0150 3.2102 2.6883 PRESSURE: 40986500 -653.742 168.295 577.148 168.295 250.226 253.442 577.148 253.442 -344.273 GPRESSURE: 40986500 -416.437 52.6763 690.739 175.041 176.527 225.267 549.983 302.937 -497.754 PRESSAVG: 40986500 -15.1312 -77.9721 -37.6313 -77.9721 39.6183 -6.58023 -37.6313 -6.58023 -11.7502 GPRESSAVG: 40986500 -16.1599 -77.1848 -35.8621 -78.6795 38.9649 -7.46104 -36.8917 -6.75194 -11.7731 TIMING: 40986500 CPU: 21308.7, 0.00921036/step Wall: 21308.7, 0.00921036/step, 23.0604 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40986500 1912.4976 10393.0249 6876.2965 94.6262 -81165.5086 446.1189 0.0000 0.0000 24688.8881 -36754.0564 313.7496 -61442.9445 -36571.8436 311.0226 -249.2630 -245.8880 350325.9474 4.2456 3.6773 LDB: ============= START OF LOAD BALANCING ============== 21311.1 LDB: ============== END OF LOAD BALANCING =============== 21311.1 LDB: =============== DONE WITH MIGRATION ================ 21311.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21311.5 LDB: Largest compute 1404 load 0.042416 is 12.9% of average load 0.328663 LDB: Average compute 0.011245 is 3.4% of average load 0.328663 LDB: TIME 21311.5 LOAD: AVG 0.328663 MAX 0.350776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21311.5 LOAD: AVG 0.328663 MAX 0.350776 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21311.5 LOAD: AVG 0.328663 MAX 0.346313 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21311.5 LDB: =============== DONE WITH MIGRATION ================ 21311.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40987000 0.719583 -180.023 299.648 -180.023 44.4919 -262.532 299.648 -262.532 49.7288 GPRESSURE: 40987000 27.4921 -213.042 150.932 -335.523 126.362 -388.658 256.136 -174.391 -2.10613 PRESSAVG: 40987000 -61.2849 -37.8723 20.4961 -37.8723 3.58403 -48.5391 20.4961 -48.5391 24.4704 GPRESSAVG: 40987000 -61.202 -37.8233 20.4228 -38.5954 3.12891 -47.9046 21.4087 -48.0171 25.9672 TIMING: 40987000 CPU: 21313.3, 0.00931132/step Wall: 21313.3, 0.00931132/step, 23.3119 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40987000 1933.4246 10532.0404 6865.7997 67.4855 -81359.0891 587.4772 0.0000 0.0000 24443.5928 -36929.2689 310.6324 -61372.8617 -36760.0547 311.1208 31.6468 50.5826 351368.1283 -11.0768 -10.7020 PRESSURE: 40987500 598.896 56.0984 -314.857 56.0984 36.8842 116.358 -314.857 116.358 875.408 GPRESSURE: 40987500 583.681 -103.921 -145.368 3.01049 100.747 11.5226 -150.629 320.234 857 PRESSAVG: 40987500 31.3194 -7.67854 38.5985 -7.67854 -52.4598 -25.9361 38.5985 -25.9361 3.89105 GPRESSAVG: 40987500 31.8626 -9.09199 38.0732 -10.1464 -51.1327 -25.8897 39.7307 -28.4308 3.74475 TIMING: 40987500 CPU: 21318, 0.00926545/step Wall: 21318, 0.00926545/step, 23.1958 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40987500 1930.1338 10394.3275 6848.0311 92.6123 -81498.0562 826.3861 0.0000 0.0000 24352.3464 -37054.2190 309.4728 -61406.5653 -36872.0758 310.7433 503.7295 513.8092 350092.9588 -5.7498 -5.1751 PRESSURE: 40988000 261.241 -68.1471 -421.151 -68.1471 232.196 220.184 -421.151 220.184 101.706 GPRESSURE: 40988000 182.674 51.6556 -383.698 20.8513 293.24 -0.306169 -400.727 175.579 129.271 PRESSAVG: 40988000 11.9426 -15.5277 -1.97764 -15.5277 -32.8838 -22.3135 -1.97764 -22.3135 28.816 GPRESSAVG: 40988000 12.2464 -14.589 -2.48448 -16.1042 -34.9028 -23.0911 -1.91489 -21.6865 28.7558 TIMING: 40988000 CPU: 21322.6, 0.00936274/step Wall: 21322.6, 0.00936274/step, 23.4381 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40988000 1848.8409 10503.7705 6823.9335 87.3646 -81479.9595 751.8461 0.0000 0.0000 24570.9969 -36893.2071 312.2514 -61464.2040 -36708.3018 311.1946 198.3812 201.7287 350264.9779 2.6249 2.0331 LDB: ============= START OF LOAD BALANCING ============== 21326.1 LDB: ============== END OF LOAD BALANCING =============== 21326.1 LDB: =============== DONE WITH MIGRATION ================ 21326.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21326.4 LDB: Largest compute 1404 load 0.040728 is 12.3% of average load 0.330455 LDB: Average compute 0.011267 is 3.4% of average load 0.330455 LDB: TIME 21326.4 LOAD: AVG 0.330455 MAX 0.352996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21326.4 LOAD: AVG 0.330455 MAX 0.352996 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21326.4 LOAD: AVG 0.330455 MAX 0.348303 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21326.4 LDB: =============== DONE WITH MIGRATION ================ 21326.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40988500 393.757 -288.959 129.229 -288.959 510.133 82.1814 129.229 82.1814 -410.314 GPRESSURE: 40988500 493.722 -252.047 45.4244 -207.529 340.301 126.003 192.908 129.028 -231.766 PRESSAVG: 40988500 -3.28146 -14.3965 15.85 -14.3965 -11.968 -16.6421 15.85 -16.6421 -18.1605 GPRESSAVG: 40988500 -1.70731 -14.9025 18.317 -14.3009 -11.9241 -16.6707 13.0057 -15.2692 -17.4668 TIMING: 40988500 CPU: 21327.3, 0.00927574/step Wall: 21327.3, 0.00927573/step, 23.219 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40988500 1889.2959 10384.0589 6853.7512 104.7868 -81264.7005 512.5537 0.0000 0.0000 24667.2740 -36852.9799 313.4749 -61520.2540 -36678.8291 310.4320 164.5253 200.7520 351340.8193 -11.1366 -10.3661 PRESSURE: 40989000 143.114 -281.544 182.153 -281.544 252.479 -215.83 182.153 -215.83 31.7895 GPRESSURE: 40989000 -9.77361 -345.461 106.456 -293.48 405.372 -93.0185 -24.951 -54.7501 86.3229 PRESSAVG: 40989000 91.836 -37.3615 4.10455 -37.3615 -40.2827 -43.2743 4.10455 -43.2743 29.5155 GPRESSAVG: 40989000 90.7769 -38.4533 3.76779 -35.4861 -39.1144 -42.6975 5.97269 -43.8558 30.8763 TIMING: 40989000 CPU: 21331.9, 0.0092216/step Wall: 21331.9, 0.00922159/step, 23.0822 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40989000 1914.8438 10452.5333 6828.5548 84.5555 -81488.5293 718.0168 0.0000 0.0000 24343.5180 -37146.5072 309.3606 -61490.0251 -36976.7930 310.4862 142.4607 160.6405 351655.0102 27.0229 27.5129 PRESSURE: 40989500 646.426 -221.587 288.08 -221.587 209.05 -96.8238 288.08 -96.8238 -33.059 GPRESSURE: 40989500 676.417 -41.871 355.838 -222.153 255.803 -117.941 335.308 -81.9736 -3.25614 PRESSAVG: 40989500 17.5839 48.1084 -7.42065 48.1084 26.0182 -82.5586 -7.42065 -82.5586 -29.639 GPRESSAVG: 40989500 17.5006 50.1876 -7.23607 47.4245 27.1148 -82.9404 -6.70082 -82.9109 -29.3275 TIMING: 40989500 CPU: 21336.5, 0.00925868/step Wall: 21336.5, 0.00925869/step, 23.1737 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40989500 1956.2999 10411.0840 6937.1233 88.1273 -81634.1455 744.5432 0.0000 0.0000 24566.2507 -36930.7170 312.1911 -61496.9677 -36737.3766 310.8565 274.1391 309.6548 349930.9846 4.6544 5.0960 LDB: ============= START OF LOAD BALANCING ============== 21340.8 LDB: ============== END OF LOAD BALANCING =============== 21340.8 LDB: =============== DONE WITH MIGRATION ================ 21340.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21341.2 LDB: Largest compute 1404 load 0.041338 is 12.6% of average load 0.327591 LDB: Average compute 0.011212 is 3.4% of average load 0.327591 LDB: TIME 21341.2 LOAD: AVG 0.327591 MAX 0.351262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21341.2 LOAD: AVG 0.327591 MAX 0.351262 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21341.2 LOAD: AVG 0.327591 MAX 0.345394 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21341.2 LDB: =============== DONE WITH MIGRATION ================ 21341.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40990000 WRITING COORDINATES TO RESTART FILE AT STEP 40990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40990000 -737.144 122.037 -149.253 122.037 -390.752 98.65 -149.253 98.65 -524.435 GPRESSURE: 40990000 -679.22 -7.10693 -25.4245 170.485 -492.227 298.133 -195.948 -85.842 -470.002 PRESSAVG: 40990000 23.9022 24.6486 24.344 24.6486 -39.2642 -49.9847 24.344 -49.9847 -60.685 GPRESSAVG: 40990000 23.6714 25.1881 22.2987 23.4464 -39.8548 -51.0544 24.5266 -50.7611 -61.0059 TIMING: 40990000 CPU: 21341.2, 0.00926078/step Wall: 21341.2, 0.00926078/step, 23.1777 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40990000 1896.6739 10366.7196 6876.9929 76.3727 -81228.9089 494.5687 0.0000 0.0000 24240.6773 -37276.9038 308.0537 -61517.5812 -37096.5566 309.0603 -550.7772 -547.1499 351534.8789 -25.3490 -25.7298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40990000 PRESSURE: 40990500 267.734 -174.235 -121.189 -174.235 367.008 -272.559 -121.189 -272.559 -349.183 GPRESSURE: 40990500 256.344 -276.291 61.7261 -134.791 397.525 -252.498 -95.5395 10.0172 -285.88 PRESSAVG: 40990500 -6.19023 8.75431 38.0853 8.75431 28.5101 -38.398 38.0853 -38.398 -25.6835 GPRESSAVG: 40990500 -4.10326 9.9041 37.3386 9.80811 27.0307 -36.8314 36.6717 -38.886 -24.8525 TIMING: 40990500 CPU: 21345.8, 0.00926087/step Wall: 21345.8, 0.00926087/step, 23.1766 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40990500 1863.5914 10349.7502 6804.0182 94.4170 -81519.7863 698.8316 0.0000 0.0000 24431.8697 -37277.3081 310.4834 -61709.1778 -37095.4348 308.7127 95.1864 122.6631 348886.2236 -1.1212 -0.6417 PRESSURE: 40991000 -351.015 85.9291 -95.2347 85.9291 -594.244 45.5275 -95.2347 45.5275 129.98 GPRESSURE: 40991000 -364.268 109.145 -185.549 69.8055 -503.775 29.2276 57.6487 113.018 86.8908 PRESSAVG: 40991000 -6.95206 11.693 -8.37348 11.693 34.6476 6.75317 -8.37348 6.75317 2.77979 GPRESSAVG: 40991000 -8.10459 11.0162 -8.42845 12.5683 35.1313 7.05156 -8.27628 7.36044 2.60799 TIMING: 40991000 CPU: 21350.4, 0.00921602/step Wall: 21350.4, 0.00921602/step, 23.0631 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40991000 1927.3466 10297.0957 6839.4049 82.7505 -81564.9507 573.5520 0.0000 0.0000 24407.8270 -37436.9740 310.1778 -61844.8010 -37252.3364 308.3551 -271.7598 -260.3841 350827.0093 10.1584 9.8782 LDB: ============= START OF LOAD BALANCING ============== 21355.6 LDB: ============== END OF LOAD BALANCING =============== 21355.6 LDB: =============== DONE WITH MIGRATION ================ 21355.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21356 LDB: Largest compute 1404 load 0.043483 is 13.2% of average load 0.329231 LDB: Average compute 0.011231 is 3.4% of average load 0.329231 LDB: TIME 21356 LOAD: AVG 0.329231 MAX 0.354125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21356 LOAD: AVG 0.329231 MAX 0.354125 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21356 LOAD: AVG 0.329231 MAX 0.347047 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21356 LDB: =============== DONE WITH MIGRATION ================ 21356 Info: useSync: 1 useProxySync: 0 PRESSURE: 40991500 -372.443 -97.8863 -21.2509 -97.8863 -128.429 127.825 -21.2509 127.825 248.216 GPRESSURE: 40991500 -246.236 -113.487 49.929 -219.091 -207.656 130.172 -191.783 259.762 284.038 PRESSAVG: 40991500 2.03336 11.0367 -0.06951 11.0367 24.6051 -10.5465 -0.06951 -10.5465 -1.94352 GPRESSAVG: 40991500 2.32548 10.5234 -0.410703 11.9355 24.8455 -10.4116 -1.39137 -11.5374 -1.83202 TIMING: 40991500 CPU: 21355, 0.00921437/step Wall: 21355, 0.00921437/step, 23.0577 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40991500 1875.7843 10455.7872 6842.2626 93.1208 -81375.0172 587.3582 0.0000 0.0000 24238.4120 -37282.2920 308.0249 -61520.7040 -37112.6327 308.9362 -84.2188 -56.6179 350351.8097 8.2316 8.4463 PRESSURE: 40992000 250.094 -37.321 237.612 -37.321 450.033 145.963 237.612 145.963 595.525 GPRESSURE: 40992000 358.303 105.263 359.538 -47.4986 378.306 121.684 180.573 -99.4326 690.762 PRESSAVG: 40992000 56.384 -0.147524 -0.899011 -0.147524 -33.279 23.2788 -0.899011 23.2788 2.82283 GPRESSAVG: 40992000 55.9861 0.437313 1.0344 0.451049 -33.6832 22.0306 -2.58893 23.9779 1.77948 TIMING: 40992000 CPU: 21359.6, 0.0092622/step Wall: 21359.6, 0.0092622/step, 23.1761 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40992000 1930.9133 10382.0814 6849.4964 98.9974 -81511.4255 701.8234 0.0000 0.0000 24352.6672 -37195.4463 309.4769 -61548.1135 -37025.8507 309.8153 431.8841 475.7903 349485.5933 8.6426 8.0275 PRESSURE: 40992500 86.091 121.524 -354.612 121.524 269.741 27.5744 -354.612 27.5744 0.797646 GPRESSURE: 40992500 120.107 115.444 -265.644 67.5442 299.78 -23.1634 -339.274 -18.7199 13.0774 PRESSAVG: 40992500 -4.1518 37.4343 1.68472 37.4343 34.9584 -13.6305 1.68472 -13.6305 -19.7491 GPRESSAVG: 40992500 -4.9676 39.3035 0.985896 36.3975 33.5633 -13.843 2.72815 -13.7176 -19.3979 TIMING: 40992500 CPU: 21364.3, 0.00929024/step Wall: 21364.3, 0.00929024/step, 23.2449 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40992500 1877.3319 10348.4753 6822.5022 88.5828 -81586.8079 603.6768 0.0000 0.0000 24302.2038 -37544.0350 308.8356 -61846.2388 -37367.9491 309.0364 118.8766 144.3215 349437.1066 3.6858 3.0659 LDB: ============= START OF LOAD BALANCING ============== 21370.5 LDB: ============== END OF LOAD BALANCING =============== 21370.5 LDB: =============== DONE WITH MIGRATION ================ 21370.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21370.8 LDB: Largest compute 1536 load 0.041426 is 12.6% of average load 0.328506 LDB: Average compute 0.011237 is 3.4% of average load 0.328506 LDB: TIME 21370.8 LOAD: AVG 0.328506 MAX 0.365925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21370.8 LOAD: AVG 0.328506 MAX 0.365925 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21370.8 LOAD: AVG 0.328506 MAX 0.34576 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21370.8 LDB: =============== DONE WITH MIGRATION ================ 21370.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40993000 244.702 -70.6778 -60.1045 -70.6778 -178.269 -91.3632 -60.1045 -91.3632 -36.3686 GPRESSURE: 40993000 332.248 -96.7204 -121.381 6.98971 -20.8459 -4.4077 -114.943 -218.908 -198.997 PRESSAVG: 40993000 49.4119 -39.5661 26.2705 -39.5661 13.4609 84.2103 26.2705 84.2103 -14.7682 GPRESSAVG: 40993000 52.9102 -38.0773 27.2666 -39.0364 12.622 85.4785 27.3138 84.2024 -15.3783 TIMING: 40993000 CPU: 21368.9, 0.00931677/step Wall: 21368.9, 0.00931677/step, 23.3101 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40993000 1815.3911 10316.9875 6860.4116 90.6633 -81134.9776 513.7120 0.0000 0.0000 24113.8823 -37423.9298 306.4424 -61537.8121 -37245.1818 308.7505 10.0215 37.4683 351480.6234 16.0349 16.7180 PRESSURE: 40993500 39.99 -13.3189 -16.3852 -13.3189 -686.073 -311.251 -16.3852 -311.251 -274.879 GPRESSURE: 40993500 31.5884 -32.5532 22.5183 -33.5223 -590.507 -408.236 -279.304 -322.165 -277.991 PRESSAVG: 40993500 -6.16577 17.9856 -72.804 17.9856 40.2904 8.87178 -72.804 8.87178 -1.2149 GPRESSAVG: 40993500 -7.61983 15.3055 -73.6263 15.8429 38.7274 9.57786 -72.1649 7.37009 0.196974 TIMING: 40993500 CPU: 21373.6, 0.00924707/step Wall: 21373.6, 0.00924706/step, 23.1344 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40993500 1856.6236 10441.8882 6830.3443 89.6725 -81303.5831 493.2325 0.0000 0.0000 24246.7640 -37345.0579 308.1310 -61591.8219 -37169.2655 308.2705 -306.9873 -278.9697 349765.8162 10.9699 10.4348 PRESSURE: 40994000 -176.934 -92.9205 -188.179 -92.9205 -213.833 1.92491 -188.179 1.92491 216.386 GPRESSURE: 40994000 -64.2405 -153.804 -221.254 -50.3474 -220.311 41.1769 19.5243 -19.908 139.631 PRESSAVG: 40994000 -50.154 -5.06992 11.2527 -5.06992 62.9439 -36.0529 11.2527 -36.0529 -15.7096 GPRESSAVG: 40994000 -52.4326 -5.09851 12.0722 -2.79106 63.4347 -37.2271 11.8459 -36.3574 -15.0936 TIMING: 40994000 CPU: 21378.2, 0.00924746/step Wall: 21378.2, 0.00924746/step, 23.1341 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40994000 1914.6747 10443.0627 6831.4069 95.6801 -81535.5868 722.1782 0.0000 0.0000 24360.7371 -37167.8471 309.5794 -61528.5842 -36993.8664 309.3077 -58.1270 -48.3066 350245.8075 -0.9732 -1.3638 PRESSURE: 40994500 -188.08 -127.932 29.8801 -127.932 -145.641 12.442 29.8801 12.442 -678.807 GPRESSURE: 40994500 -202.901 -119.337 120.827 -34.3839 -258.074 -50.6317 29.1244 171.507 -540.813 PRESSAVG: 40994500 35.569 -18.1851 -89.7251 -18.1851 -40.6797 23.6798 -89.7251 23.6798 -30.1212 GPRESSAVG: 40994500 36.6289 -18.5059 -89.6791 -18.3167 -39.6551 24.8263 -90.4334 24.2339 -29.838 TIMING: 40994500 CPU: 21382.8, 0.00931182/step Wall: 21382.8, 0.00931182/step, 23.2938 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40994500 1895.0287 10433.3823 6821.5022 96.4543 -81502.3028 583.9733 0.0000 0.0000 24613.0027 -37058.9592 312.7852 -61671.9619 -36877.6976 309.3186 -337.5094 -333.9291 351810.2552 -11.7440 -10.9547 LDB: ============= START OF LOAD BALANCING ============== 21385.3 LDB: ============== END OF LOAD BALANCING =============== 21385.3 LDB: =============== DONE WITH MIGRATION ================ 21385.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21385.7 LDB: Largest compute 1404 load 0.045934 is 14.0% of average load 0.328353 LDB: Average compute 0.011231 is 3.4% of average load 0.328353 LDB: TIME 21385.7 LOAD: AVG 0.328353 MAX 0.354288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21385.7 LOAD: AVG 0.328353 MAX 0.354288 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21385.7 LOAD: AVG 0.328353 MAX 0.345757 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21385.7 LDB: =============== DONE WITH MIGRATION ================ 21385.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40995000 WRITING COORDINATES TO RESTART FILE AT STEP 40995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40995000 -302.54 126.287 -161.749 126.287 -211.368 111.939 -161.749 111.939 -523.603 GPRESSURE: 40995000 -446.728 -71.4457 -279.916 182.266 -94.0125 123.174 -51.7468 -46.9015 -505.84 PRESSAVG: 40995000 -57.3899 28.8687 -3.49487 28.8687 59.1037 -58.5262 -3.49487 -58.5262 15.9119 GPRESSAVG: 40995000 -57.1014 29.4047 -3.41938 29.9982 58.3939 -59.6807 -1.59892 -59.3035 15.0134 TIMING: 40995000 CPU: 21387.5, 0.0093122/step Wall: 21387.5, 0.0093122/step, 23.2934 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40995000 1926.7447 10597.9262 6855.3342 96.7758 -81390.3201 434.0410 0.0000 0.0000 24433.2563 -37046.2419 310.5010 -61479.4981 -36877.7551 310.7241 -345.8370 -348.8601 350116.7339 5.8752 5.4353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40995000 PRESSURE: 40995500 451.232 -320.405 -438.762 -320.405 269.807 157.133 -438.762 157.133 318.42 GPRESSURE: 40995500 351.643 -496.121 -339.142 -316.829 345.301 67.8097 -301.898 171.168 345.583 PRESSAVG: 40995500 -22.2154 4.44528 -10.559 4.44528 76.0387 34.6489 -10.559 34.6489 3.11021 GPRESSAVG: 40995500 -21.8427 7.76543 -10.0432 3.87157 76.4048 35.0334 -12.5773 36.5685 0.953109 TIMING: 40995500 CPU: 21392.2, 0.00935247/step Wall: 21392.2, 0.00935247/step, 23.3929 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40995500 1835.7912 10495.9241 6843.2670 85.3467 -81453.1750 639.1017 0.0000 0.0000 24445.5902 -37108.1541 310.6577 -61553.7443 -36923.2980 310.5660 346.4863 347.5088 349328.6764 18.9778 18.5051 PRESSURE: 40996000 -250.998 214.097 -168.948 214.097 22.836 -404.107 -168.948 -404.107 43.3289 GPRESSURE: 40996000 -121.491 295.445 -15.1366 141.824 -72.2061 -276.085 -257.56 -349.303 63.1752 PRESSAVG: 40996000 -15.2235 -31.908 -64.4956 -31.908 18.0271 24.9974 -64.4956 24.9974 -1.62819 GPRESSAVG: 40996000 -13.0256 -33.073 -65.6923 -32.5993 15.7106 24.0031 -64.0063 26.1167 -1.70399 TIMING: 40996000 CPU: 21396.8, 0.00927008/step Wall: 21396.8, 0.00927008/step, 23.1855 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40996000 1934.5398 10459.4152 6855.8679 91.0933 -81421.4033 625.2078 0.0000 0.0000 24529.9157 -36925.3637 311.7294 -61455.2794 -36751.4694 310.8334 -61.6110 -43.5072 351578.5754 0.3918 0.3270 LDB: ============= START OF LOAD BALANCING ============== 21400.2 LDB: ============== END OF LOAD BALANCING =============== 21400.2 LDB: =============== DONE WITH MIGRATION ================ 21400.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21400.6 LDB: Largest compute 3083 load 0.042608 is 13.0% of average load 0.328322 LDB: Average compute 0.011226 is 3.4% of average load 0.328322 LDB: TIME 21400.6 LOAD: AVG 0.328322 MAX 0.363239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21400.6 LOAD: AVG 0.328322 MAX 0.363239 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21400.6 LOAD: AVG 0.328322 MAX 0.346105 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21400.6 LDB: =============== DONE WITH MIGRATION ================ 21400.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40996500 -237.66 -553.719 -168.234 -553.719 -495.484 -116.168 -168.234 -116.168 340.947 GPRESSURE: 40996500 -133.698 -408.596 -131.547 -406.674 -408.721 -200.747 -289.484 0.619603 220.338 PRESSAVG: 40996500 24.5243 -37.5218 9.50942 -37.5218 -14.2023 -14.9018 9.50942 -14.9018 -11.4135 GPRESSAVG: 40996500 21.81 -36.8004 8.52222 -37.403 -13.5048 -15.8742 9.23124 -13.398 -12.1537 TIMING: 40996500 CPU: 21401.5, 0.00928797/step Wall: 21401.5, 0.00928797/step, 23.229 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40996500 1927.6619 10419.3598 6819.5743 90.8930 -81231.0895 557.4521 0.0000 0.0000 24567.6835 -36848.4649 312.2093 -61416.1484 -36667.3509 310.7706 -130.7323 -107.3604 352356.9115 -0.3638 -1.2828 PRESSURE: 40997000 304.664 -202.251 -418.768 -202.251 -94.9333 95.311 -418.768 95.311 466.098 GPRESSURE: 40997000 274.28 -201.42 -309.458 -240.064 -20.7718 183.199 -478.191 54.0287 486.565 PRESSAVG: 40997000 0.0713089 2.88605 15.8238 2.88605 -64.7967 -26.297 15.8238 -26.297 -7.94103 GPRESSAVG: 40997000 0.911172 2.88049 17.0573 1.36315 -64.6698 -25.3456 16.7723 -29.673 -8.09016 TIMING: 40997000 CPU: 21406.1, 0.00923538/step Wall: 21406.1, 0.00923537/step, 23.0961 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40997000 1884.5087 10527.9671 6838.9170 96.9629 -81465.4757 709.2092 0.0000 0.0000 24412.2664 -36995.6445 310.2343 -61407.9108 -36827.6440 310.2235 225.2760 246.6911 350708.6829 -24.2221 -23.9496 PRESSURE: 40997500 -175.697 26.0127 -116.773 26.0127 -725.293 -50.0126 -116.773 -50.0126 -593.152 GPRESSURE: 40997500 -192.446 -159.224 -232.452 32.6336 -664.753 -9.24926 -228.936 -9.46182 -579.619 PRESSAVG: 40997500 0.270681 -12.2099 29.8457 -12.2099 18.1487 -36.841 29.8457 -36.841 -19.9307 GPRESSAVG: 40997500 1.21607 -13.6723 28.2676 -11.2285 18.2817 -37.3269 30.2144 -34.8653 -17.4574 TIMING: 40997500 CPU: 21410.7, 0.00924617/step Wall: 21410.7, 0.00924617/step, 23.1218 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40997500 1920.3188 10365.9226 6855.4340 82.3102 -81255.9242 528.1444 0.0000 0.0000 24250.4913 -37253.3030 308.1784 -61503.7943 -37069.3734 310.5697 -498.0474 -478.9393 351199.9771 -0.5038 0.6801 LDB: ============= START OF LOAD BALANCING ============== 21415 LDB: ============== END OF LOAD BALANCING =============== 21415 LDB: =============== DONE WITH MIGRATION ================ 21415 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21415.4 LDB: Largest compute 3083 load 0.042322 is 12.9% of average load 0.327653 LDB: Average compute 0.011210 is 3.4% of average load 0.327653 LDB: TIME 21415.4 LOAD: AVG 0.327653 MAX 0.349651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21415.4 LOAD: AVG 0.327653 MAX 0.349651 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21415.4 LOAD: AVG 0.327653 MAX 0.344676 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21415.4 LDB: =============== DONE WITH MIGRATION ================ 21415.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40998000 -284.818 35.9879 -80.8072 35.9879 -90.8981 273.216 -80.8072 273.216 54.5895 GPRESSURE: 40998000 -202.323 159.553 -196.622 217.453 -60.0882 391.868 -269.899 -6.0031 -18.2051 PRESSAVG: 40998000 -35.8571 20.2706 45.0418 20.2706 -6.03537 -3.61726 45.0418 -3.61726 -22.9321 GPRESSAVG: 40998000 -33.9804 20.1023 44.8007 18.3835 -5.21403 -5.55818 46.5011 -2.89597 -21.2504 TIMING: 40998000 CPU: 21415.3, 0.00922158/step Wall: 21415.3, 0.00922157/step, 23.0591 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40998000 1960.8292 10501.0903 6840.5102 90.3185 -81257.6384 595.7719 0.0000 0.0000 24298.7343 -36970.3840 308.7915 -61269.1183 -36783.5700 310.3636 -107.0422 -93.5387 351209.2295 -21.6082 -20.1483 PRESSURE: 40998500 -73.5899 -53.0657 -129.102 -53.0657 -524.774 -277.897 -129.102 -277.897 -851.572 GPRESSURE: 40998500 -41.3364 -34.4434 -211.402 54.1187 -341.832 -17.6438 -55.886 -217.776 -944.715 PRESSAVG: 40998500 30.1823 -1.26052 23.7537 -1.26052 17.5009 -34.2287 23.7537 -34.2287 -14.3938 GPRESSAVG: 40998500 29.0615 -1.72913 23.8401 -0.457519 20.067 -33.2124 23.5345 -34.5901 -14.438 TIMING: 40998500 CPU: 21419.9, 0.00922394/step Wall: 21419.9, 0.00922394/step, 23.0637 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40998500 2000.7190 10449.2734 6832.7186 74.0437 -81069.0424 382.3565 0.0000 0.0000 24402.9722 -36926.9589 310.1161 -61329.9312 -36748.0616 311.7536 -483.3119 -442.6279 351932.5867 11.0965 11.5635 PRESSURE: 40999000 20.6997 235.955 -131.786 235.955 -315.652 106.476 -131.786 106.476 -249.806 GPRESSURE: 40999000 16.4884 190.804 -252.005 274.291 -280.346 -18.3364 -126.531 -4.9972 -224.626 PRESSAVG: 40999000 -31.1955 22.6335 -3.8965 22.6335 39.65 -17.7576 -3.8965 -17.7576 15.6718 GPRESSAVG: 40999000 -30.3755 23.8895 -2.33928 22.1548 39.1017 -17.4788 -4.97389 -19.2872 16.2231 TIMING: 40999000 CPU: 21424.5, 0.00926573/step Wall: 21424.5, 0.00926573/step, 23.1669 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40999000 1995.5759 10454.1761 6871.5079 94.9223 -81582.3948 689.8792 0.0000 0.0000 24389.4088 -37086.9245 309.9438 -61476.3332 -36909.0266 310.7037 -181.5860 -162.8278 349926.4658 8.0421 8.3164 LDB: ============= START OF LOAD BALANCING ============== 21429.8 LDB: ============== END OF LOAD BALANCING =============== 21429.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21429.8 LDB: ============= START OF LOAD BALANCING ============== 21430.1 LDB: Largest compute 454 load 0.041022 is 12.5% of average load 0.329349 LDB: Average compute 0.011251 is 3.4% of average load 0.329349 LDB: TIME 21430.1 LOAD: AVG 0.329349 MAX 0.355767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21430.2 LOAD: AVG 0.329349 MAX 0.355767 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21430.2 LOAD: AVG 0.329349 MAX 0.346529 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21430.2 LDB: =============== DONE WITH MIGRATION ================ 21430.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40999500 157.041 184.749 -121.733 184.749 91.5267 -257.328 -121.733 -257.328 148.843 GPRESSURE: 40999500 137.607 436.814 -187.393 220.685 208.816 -163.587 28.9571 -219.413 137.679 PRESSAVG: 40999500 12.5272 64.354 29.3736 64.354 -37.3521 -30.5474 29.3736 -30.5474 9.67658 GPRESSAVG: 40999500 13.2483 64.0525 29.8848 65.1863 -38.3745 -31.2088 28.7751 -30.3417 9.56882 TIMING: 40999500 CPU: 21429.2, 0.00924553/step Wall: 21429.2, 0.00924553/step, 23.1151 hours remaining, 3871.394531 MB of memory in use. ENERGY: 40999500 1897.6493 10293.4252 6892.1994 96.0075 -81349.8459 621.8039 0.0000 0.0000 24480.1165 -37068.6440 311.0965 -61548.7605 -36881.2093 310.0041 132.4702 161.3671 350126.8875 -5.0495 -5.1858 WRITING COORDINATES TO DCD FILE AT STEP 41000000 WRITING COORDINATES TO RESTART FILE AT STEP 41000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41000000 329.676 166.626 -146.104 166.626 305.158 -137.262 -146.104 -137.262 95.8906 GPRESSURE: 41000000 346.723 96.3135 -174.716 -14.1619 267.778 -64.8288 -221.77 -169.083 170.111 PRESSAVG: 41000000 -4.91808 13.5531 -28.2432 13.5531 31.9445 -54.4355 -28.2432 -54.4355 1.74128 GPRESSAVG: 41000000 -6.03534 11.3231 -27.4716 11.9042 32.6048 -53.2735 -27.4612 -54.9281 -0.233433 TIMING: 41000000 CPU: 21433.8, 0.00921866/step Wall: 21433.8, 0.00921866/step, 23.0467 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41000000 1875.8885 10577.7532 6906.6346 92.2160 -81710.9825 855.1628 0.0000 0.0000 24487.5536 -36915.7738 311.1910 -61403.3274 -36747.6788 310.0549 243.5749 261.5374 351440.7931 9.5892 8.7787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000000 PRESSURE: 41000500 -50.7477 -175.201 122.237 -175.201 62.4307 169.784 122.237 169.784 443.733 GPRESSURE: 41000500 -141.181 17.3011 216.89 -75.4426 115.183 255.89 145.388 97.7226 538.813 PRESSAVG: 41000500 -21.6097 -40.1082 -13.3899 -40.1082 9.35024 32.7271 -13.3899 32.7271 -13.598 GPRESSAVG: 41000500 -23.3139 -40.5322 -14.597 -39.1804 9.55424 31.6123 -12.6137 33.6657 -13.2838 TIMING: 41000500 CPU: 21438.4, 0.00921116/step Wall: 21438.4, 0.00921116/step, 23.0266 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41000500 1885.1363 10417.4033 6804.1425 82.3362 -81318.2557 742.0221 0.0000 0.0000 24578.1834 -36809.0318 312.3428 -61387.2151 -36619.1549 310.4887 151.8053 170.9383 351925.8546 -8.6191 -9.0145 LDB: ============= START OF LOAD BALANCING ============== 21444.5 LDB: ============== END OF LOAD BALANCING =============== 21444.5 LDB: =============== DONE WITH MIGRATION ================ 21444.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21444.9 LDB: Largest compute 3228 load 0.040851 is 12.4% of average load 0.328498 LDB: Average compute 0.011234 is 3.4% of average load 0.328498 LDB: TIME 21444.9 LOAD: AVG 0.328498 MAX 0.362139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21444.9 LOAD: AVG 0.328498 MAX 0.362139 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21444.9 LOAD: AVG 0.328498 MAX 0.346071 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21444.9 LDB: =============== DONE WITH MIGRATION ================ 21444.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41001000 522.604 -192.35 -128.671 -192.35 -125.176 57.9186 -128.671 57.9186 -509.024 GPRESSURE: 41001000 437.476 -215.792 -172.682 -311.572 -132.592 205.815 -94.2975 -84.2387 -404.922 PRESSAVG: 41001000 -29.5449 0.741852 -60.851 0.741852 45.2605 -13.1091 -60.851 -13.1091 -4.95293 GPRESSAVG: 41001000 -29.4474 1.31901 -59.841 1.40698 43.736 -12.9455 -61.2738 -15.4204 -3.80094 TIMING: 41001000 CPU: 21443, 0.00927587/step Wall: 21443, 0.00927587/step, 23.1871 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41001000 1940.9030 10502.8079 6887.2594 91.6038 -81502.9193 685.2609 0.0000 0.0000 24541.3662 -36853.7182 311.8749 -61395.0844 -36676.0756 311.5228 -37.1985 -33.3460 350733.9825 3.5876 3.4959 PRESSURE: 41001500 -560.974 47.2527 175.505 47.2527 -339.191 99.6797 175.505 99.6797 -266.173 GPRESSURE: 41001500 -455.51 38.3158 132.216 -33.7059 -279.988 152.379 116.076 -1.43922 -341.939 PRESSAVG: 41001500 -28.3301 -18.4924 -9.80601 -18.4924 -28.8686 -24.1542 -9.80601 -24.1542 -32.8322 GPRESSAVG: 41001500 -28.858 -16.8145 -10.4733 -19.017 -28.3016 -24.6612 -6.83738 -23.2103 -32.6497 TIMING: 41001500 CPU: 21447.6, 0.0091937/step Wall: 21447.6, 0.0091937/step, 22.9804 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41001500 1867.8141 10480.1122 6852.0575 101.2414 -81504.7699 581.0845 0.0000 0.0000 24495.1991 -37127.2611 311.2882 -61622.4601 -36943.2972 310.7246 -388.7795 -359.1457 352368.5254 -30.0103 -29.9364 PRESSURE: 41002000 -337.394 -239.565 213.68 -239.565 317.77 108.374 213.68 108.374 -441.042 GPRESSURE: 41002000 -220.485 -315.082 274.782 -243.179 285.369 141.86 129.863 229.198 -519.193 PRESSAVG: 41002000 -13.4094 6.69202 10.8881 6.69202 0.841544 9.10342 10.8881 9.10342 16.0923 GPRESSAVG: 41002000 -12.8085 7.46032 10.8246 6.85936 -0.464978 9.31102 9.88568 10.2308 16.7326 TIMING: 41002000 CPU: 21452.3, 0.00926655/step Wall: 21452.3, 0.00926655/step, 23.1612 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41002000 1911.0270 10473.7261 6863.4703 75.0896 -80989.7056 360.9101 0.0000 0.0000 24212.3740 -37093.1085 307.6940 -61305.4824 -36924.0993 310.2432 -153.5553 -151.4362 349959.1650 1.1748 1.1530 PRESSURE: 41002500 -242.129 -152.206 224.23 -152.206 102.887 333.867 224.23 333.867 229.698 GPRESSURE: 41002500 -127.37 -173.336 307.559 -271.877 44.1406 365 261.339 220.513 190.418 PRESSAVG: 41002500 17.4352 9.74399 -50.1804 9.74399 -35.5988 32.6184 -50.1804 32.6184 -27.0377 GPRESSAVG: 41002500 16.4725 8.92921 -48.8508 11.2759 -36.0131 32.721 -50.5045 30.523 -27.0179 TIMING: 41002500 CPU: 21456.9, 0.00926097/step Wall: 21456.9, 0.00926097/step, 23.146 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41002500 1830.4738 10450.9568 6809.3123 86.3620 -81157.9046 460.5792 0.0000 0.0000 24365.3212 -37154.8992 309.6377 -61520.2204 -36975.1188 308.5401 30.1523 35.7296 351102.8836 -15.0671 -15.5195 LDB: ============= START OF LOAD BALANCING ============== 21459.3 LDB: ============== END OF LOAD BALANCING =============== 21459.3 LDB: =============== DONE WITH MIGRATION ================ 21459.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21459.7 LDB: Largest compute 1030 load 0.041379 is 12.6% of average load 0.328015 LDB: Average compute 0.011239 is 3.4% of average load 0.328015 LDB: TIME 21459.7 LOAD: AVG 0.328015 MAX 0.35396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21459.7 LOAD: AVG 0.328015 MAX 0.35396 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21459.7 LOAD: AVG 0.328015 MAX 0.345844 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21459.7 LDB: =============== DONE WITH MIGRATION ================ 21459.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41003000 117.783 270.546 9.03835 270.546 563.526 -171.369 9.03835 -171.369 169.544 GPRESSURE: 41003000 259.812 142.118 8.96597 162.999 550.354 -163.92 -12.1965 -205 53.2491 PRESSAVG: 41003000 8.33836 -33.5285 -52.257 -33.5285 -14.6741 35.0879 -52.257 35.0879 37.5305 GPRESSAVG: 41003000 7.88543 -33.1394 -53.6467 -33.5951 -15.6676 35.6643 -54.2108 36.8506 38.7062 TIMING: 41003000 CPU: 21461.5, 0.00929182/step Wall: 21461.5, 0.00929182/step, 23.2218 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41003000 1881.1480 10394.0379 6895.4073 92.3202 -81383.5173 605.1972 0.0000 0.0000 24373.9950 -37141.4117 309.7479 -61515.4067 -36966.9960 308.9378 283.6176 287.8050 349788.3243 10.3982 10.3080 PRESSURE: 41003500 572.633 196.537 523.556 196.537 134.215 -224.423 523.556 -224.423 225.585 GPRESSURE: 41003500 477.184 107.664 603.574 15.6457 209.15 -200.721 246.025 -151.725 301.464 PRESSAVG: 41003500 14.8543 -14.8524 -30.6999 -14.8524 -59.4379 -0.00754629 -30.6999 -0.00754624 30.8198 GPRESSAVG: 41003500 15.1734 -14.9834 -30.4239 -13.9913 -58.3103 -0.112365 -28.2617 0.995179 31.6974 TIMING: 41003500 CPU: 21466.2, 0.00928023/step Wall: 21466.2, 0.00928023/step, 23.1916 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41003500 1931.4026 10525.9873 6797.7708 91.2428 -81330.3676 604.0599 0.0000 0.0000 24581.3689 -36798.5353 312.3832 -61379.9042 -36624.4038 310.8144 310.8111 329.2661 350518.6295 -4.5879 -3.8132 PRESSURE: 41004000 261.749 392.964 406.435 392.964 -124.682 -414.272 406.435 -414.272 -83.6053 GPRESSURE: 41004000 401.983 369.803 442.802 303.089 -211.876 -211.287 354.754 -248.529 -49.5089 PRESSAVG: 41004000 7.90147 7.64568 43.9765 7.64568 -60.7116 -1.13621 43.9765 -1.13621 0.266793 GPRESSAVG: 41004000 8.58499 7.26151 41.9153 6.8584 -60.7068 0.50501 44.514 -1.72621 1.78229 TIMING: 41004000 CPU: 21470.8, 0.00934572/step Wall: 21470.8, 0.00934572/step, 23.3539 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41004000 1860.8683 10361.8638 6798.3624 74.2107 -81360.0602 579.0814 0.0000 0.0000 24393.0003 -37292.6733 309.9894 -61685.6736 -37112.3360 310.0601 17.8205 46.8658 350391.2563 -17.5145 -16.7798 LDB: ============= START OF LOAD BALANCING ============== 21474.2 LDB: ============== END OF LOAD BALANCING =============== 21474.2 LDB: =============== DONE WITH MIGRATION ================ 21474.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21474.6 LDB: Largest compute 1184 load 0.041092 is 12.5% of average load 0.329280 LDB: Average compute 0.011228 is 3.4% of average load 0.329280 LDB: TIME 21474.6 LOAD: AVG 0.32928 MAX 0.354625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21474.6 LOAD: AVG 0.32928 MAX 0.354625 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21474.6 LOAD: AVG 0.32928 MAX 0.347107 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21474.6 LDB: =============== DONE WITH MIGRATION ================ 21474.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41004500 318.711 224.78 -172.611 224.78 230.107 -0.185104 -172.611 -0.185104 -173.084 GPRESSURE: 41004500 380.403 210.863 -98.9666 163.05 174.485 99.8454 -191.083 29.3189 -65.9694 PRESSAVG: 41004500 4.88768 37.5458 32.3629 37.5458 19.8445 25.1773 32.3629 25.1773 -24.0957 GPRESSAVG: 41004500 4.61652 38.4416 29.8384 36.413 19.9843 25.0593 31.3789 25.4485 -25.0007 TIMING: 41004500 CPU: 21475.5, 0.0093014/step Wall: 21475.5, 0.0093014/step, 23.2419 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41004500 1922.7863 10443.4326 6834.2804 86.9836 -81450.4802 741.7457 0.0000 0.0000 24155.3756 -37265.8760 306.9697 -61421.2516 -37093.8232 308.6650 125.2447 162.9729 350840.2453 0.2122 -0.1333 WRITING COORDINATES TO DCD FILE AT STEP 41005000 WRITING COORDINATES TO RESTART FILE AT STEP 41005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41005000 293.732 2.64651 -213.279 2.64651 318.752 -15.8461 -213.279 -15.8461 251.297 GPRESSURE: 41005000 441.326 -179.109 -164.229 87.0732 394.049 60.1659 -181.556 -2.02976 50.5597 PRESSAVG: 41005000 54.9389 33.3139 -11.9407 33.3139 -47.8042 -51.9629 -11.9407 -51.9629 26.5217 GPRESSAVG: 41005000 54.6454 31.6543 -10.4241 32.8838 -48.0845 -51.3396 -11.6209 -49.9609 25.0959 TIMING: 41005000 CPU: 21480.1, 0.00923872/step Wall: 21480.1, 0.00923872/step, 23.084 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41005000 1980.7026 10460.3261 6787.3664 81.1427 -81697.3595 673.7638 0.0000 0.0000 24538.4645 -37175.5933 311.8380 -61714.0578 -36994.9982 310.2364 287.9271 295.3114 350196.9309 11.2188 10.5523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41005000 PRESSURE: 41005500 339.905 13.4154 26.7395 13.4154 -5.24291 352.755 26.7395 352.755 -332.039 GPRESSURE: 41005500 272.333 3.61552 -24.8566 67.011 67.5219 280.672 192.821 320.6 -313.32 PRESSAVG: 41005500 0.844818 0.24264 -9.67291 0.24264 -17.5162 -16.8478 -9.67291 -16.8478 9.45821 GPRESSAVG: 41005500 -0.983216 -0.322506 -10.5085 -0.099894 -17.5592 -14.5837 -8.82 -19.8841 9.21159 TIMING: 41005500 CPU: 21484.8, 0.00928374/step Wall: 21484.8, 0.00928374/step, 23.1952 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41005500 1914.9465 10523.0791 6875.6267 89.1424 -81428.0341 568.2233 0.0000 0.0000 24201.9840 -37255.0321 307.5620 -61457.0160 -37078.4098 310.3295 0.8745 8.8449 349742.4412 -2.4044 -3.1103 LDB: ============= START OF LOAD BALANCING ============== 21489.1 LDB: ============== END OF LOAD BALANCING =============== 21489.1 LDB: =============== DONE WITH MIGRATION ================ 21489.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21489.5 LDB: Largest compute 3083 load 0.040569 is 12.4% of average load 0.327799 LDB: Average compute 0.011235 is 3.4% of average load 0.327799 LDB: TIME 21489.5 LOAD: AVG 0.327799 MAX 0.355338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21489.5 LOAD: AVG 0.327799 MAX 0.355338 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21489.5 LOAD: AVG 0.327799 MAX 0.345552 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21489.5 LDB: =============== DONE WITH MIGRATION ================ 21489.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41006000 -26.6084 -57.5761 339.409 -57.5761 -116.146 -152.84 339.409 -152.84 -167.252 GPRESSURE: 41006000 -86.1186 -12.1535 299.646 -23.1006 0.993282 -20.3612 240.019 -403.259 -119.804 PRESSAVG: 41006000 33.1374 20.3773 17.6846 20.3773 -7.66916 -0.76526 17.6846 -0.76526 -3.71198 GPRESSAVG: 41006000 32.9832 21.4702 17.7062 22.087 -6.89108 -2.42434 18.583 -1.53836 -2.41341 TIMING: 41006000 CPU: 21489.4, 0.00934129/step Wall: 21489.4, 0.00934129/step, 23.3376 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41006000 1909.5497 10510.0498 6775.2119 90.7428 -81354.1731 601.9562 0.0000 0.0000 24404.7142 -37061.9485 310.1383 -61466.6627 -36878.2194 309.9219 -103.3354 -68.3097 349961.7815 7.2521 7.8929 PRESSURE: 41006500 -237.557 -59.5193 -233.113 -59.5193 -407.284 -120.209 -233.113 -120.209 -595.686 GPRESSURE: 41006500 -248.601 -53.5523 15.0093 -10.6589 -260.646 -182.388 -231.488 -232.136 -657.69 PRESSAVG: 41006500 -19.5045 32.029 58.3989 32.029 28.758 -7.96198 58.3989 -7.96198 22.9061 GPRESSAVG: 41006500 -16.8225 30.3807 59.3948 32.0972 29.6789 -6.30722 57.4256 -7.23183 21.7568 TIMING: 41006500 CPU: 21494.1, 0.00925439/step Wall: 21494.1, 0.00925439/step, 23.1193 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41006500 1878.7530 10471.0884 6852.3560 83.7026 -81246.0751 350.5954 0.0000 0.0000 24256.1485 -37353.4311 308.2503 -61609.5797 -37176.8200 309.8661 -413.5089 -388.9788 350002.9572 10.7199 11.5378 PRESSURE: 41007000 140.698 -276.111 -54.3641 -276.111 253.322 101.939 -54.3641 101.939 369.721 GPRESSURE: 41007000 222.373 -128.529 111.825 -296.085 95.0988 221.698 -207.608 95.2741 460.759 PRESSAVG: 41007000 -29.8206 6.83836 54.4145 6.83836 30.5271 -3.08655 54.4145 -3.08655 6.83904 GPRESSAVG: 41007000 -31.009 6.69935 55.1204 5.74241 27.7224 -2.03237 53.8192 -0.757327 7.36723 TIMING: 41007000 CPU: 21498.7, 0.00927619/step Wall: 21498.7, 0.00927619/step, 23.1724 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41007000 1886.8778 10375.8780 6787.4877 84.3067 -81752.9531 903.6463 0.0000 0.0000 24406.0357 -37308.7209 310.1551 -61714.7566 -37133.6110 309.5208 254.5802 259.4103 349134.6187 2.5152 1.3602 LDB: ============= START OF LOAD BALANCING ============== 21504 LDB: ============== END OF LOAD BALANCING =============== 21504 LDB: =============== DONE WITH MIGRATION ================ 21504 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21504.3 LDB: Largest compute 3083 load 0.041474 is 12.6% of average load 0.328463 LDB: Average compute 0.011262 is 3.4% of average load 0.328463 LDB: TIME 21504.3 LOAD: AVG 0.328463 MAX 0.359627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21504.3 LOAD: AVG 0.328463 MAX 0.359627 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21504.3 LOAD: AVG 0.328463 MAX 0.345964 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21504.3 LDB: =============== DONE WITH MIGRATION ================ 21504.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41007500 -620.413 -81.4887 -311.616 -81.4887 -384.659 -73.9302 -311.616 -73.9302 -20.3771 GPRESSURE: 41007500 -536.104 -124.449 -368.362 -166.144 -320.512 -121.464 -474.499 20.9947 -58.0671 PRESSAVG: 41007500 -19.5774 16.3525 17.3297 16.3525 -22.0829 -13.4887 17.3297 -13.4887 -0.279521 GPRESSAVG: 41007500 -18.5357 15.3235 15.9316 17.8915 -21.5972 -13.6027 17.5579 -14.0805 0.427574 TIMING: 41007500 CPU: 21503.4, 0.00932924/step Wall: 21503.4, 0.00932924/step, 23.3037 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41007500 1881.1039 10479.6191 6853.8399 92.9170 -81267.8576 463.5113 0.0000 0.0000 24182.0683 -37314.7981 307.3089 -61496.8664 -37148.6893 309.1993 -341.8166 -304.8943 351248.8447 -13.9799 -13.2351 PRESSURE: 41008000 -473.458 -451.44 -0.695771 -451.44 -374.251 312.646 -0.695771 312.646 56.5821 GPRESSURE: 41008000 -484.38 -393.229 -27.2518 -242.664 -218.32 249.929 -65.9221 211.591 -56.9901 PRESSAVG: 41008000 10.6532 -7.77363 -20.1744 -7.77363 13.3548 -62.0989 -20.1744 -62.0989 0.206221 GPRESSAVG: 41008000 10.4946 -6.81635 -19.9359 -6.65703 13.1666 -60.8766 -20.9651 -64.6345 -0.0496803 TIMING: 41008000 CPU: 21508, 0.00924999/step Wall: 21508, 0.00924999/step, 23.1044 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41008000 1841.3214 10415.1285 6827.8930 93.5225 -81574.3796 462.0219 0.0000 0.0000 24304.1336 -37630.3587 308.8601 -61934.4923 -37446.8889 308.8427 -263.7089 -253.2298 350115.8715 8.0714 7.8705 PRESSURE: 41008500 232.697 134.147 242.484 134.147 442.393 -94.6579 242.484 -94.6579 -285.129 GPRESSURE: 41008500 217.743 166.753 341.527 211.145 334.66 6.76361 43.1321 -315.427 -133.514 PRESSAVG: 41008500 -40.7276 34.0635 16.3302 34.0635 16.6535 -25.5087 16.3302 -25.5087 42.9017 GPRESSAVG: 41008500 -41.6186 34.815 18.9449 29.5864 17.0145 -25.6977 16.2586 -24.4376 43.0889 TIMING: 41008500 CPU: 21512.6, 0.00924318/step Wall: 21512.6, 0.00924318/step, 23.0861 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41008500 1960.0670 10477.7309 6881.4728 98.0649 -81585.6035 650.2080 0.0000 0.0000 24111.5036 -37406.5563 306.4121 -61518.0600 -37231.3151 309.2345 129.9867 139.6297 349009.6090 6.2759 6.1616 LDB: ============= START OF LOAD BALANCING ============== 21518.8 LDB: ============== END OF LOAD BALANCING =============== 21518.8 LDB: =============== DONE WITH MIGRATION ================ 21518.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21519.1 LDB: Largest compute 1404 load 0.042158 is 12.8% of average load 0.330465 LDB: Average compute 0.011292 is 3.4% of average load 0.330465 LDB: TIME 21519.1 LOAD: AVG 0.330465 MAX 0.359097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21519.1 LOAD: AVG 0.330465 MAX 0.359097 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21519.2 LOAD: AVG 0.330465 MAX 0.348058 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21519.2 LDB: =============== DONE WITH MIGRATION ================ 21519.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41009000 82.5988 142.691 253.46 142.691 -385.557 168.61 253.46 168.61 435.943 GPRESSURE: 41009000 129.645 213.751 259.306 83.5783 -382.11 311.649 38.4951 58.1974 415.951 PRESSAVG: 41009000 30.8268 42.4135 23.0945 42.4135 -3.16151 44.2681 23.0945 44.2681 -4.41295 GPRESSAVG: 41009000 29.6658 43.1381 24.557 41.537 -4.20773 44.4479 23.4703 44.8255 -5.43758 TIMING: 41009000 CPU: 21517.3, 0.00929964/step Wall: 21517.3, 0.00929964/step, 23.2258 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41009000 1926.6416 10489.4665 6806.7032 89.7042 -81736.9989 684.9061 0.0000 0.0000 24325.6735 -37413.9039 309.1338 -61739.5774 -37232.1688 309.5116 44.3282 54.4954 349271.2545 7.7508 6.6735 PRESSURE: 41009500 -37.4252 -373.893 -285.336 -373.893 217.785 -141.409 -285.336 -141.409 22.6505 GPRESSURE: 41009500 159.216 -292.445 -135.09 -277.376 132.129 7.43846 -335.383 -226.435 -10.2261 PRESSAVG: 41009500 1.75202 -53.9256 11.5223 -53.9256 14.3673 -24.6419 11.5223 -24.6419 -7.13386 GPRESSAVG: 41009500 2.1722 -54.8472 10.9818 -51.71 12.9623 -25.8077 14.33 -23.7039 -5.97005 TIMING: 41009500 CPU: 21521.9, 0.00920647/step Wall: 21521.9, 0.00920647/step, 22.9919 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41009500 1887.1488 10488.1206 6789.1383 76.6325 -81599.9697 651.4874 0.0000 0.0000 24416.0937 -37291.3483 310.2829 -61707.4420 -37115.8561 310.6639 67.6702 93.7065 349325.4566 2.9951 3.0548 WRITING COORDINATES TO DCD FILE AT STEP 41010000 WRITING COORDINATES TO RESTART FILE AT STEP 41010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41010000 -381.356 337.009 -49.4913 337.009 -600.465 -107.723 -49.4913 -107.723 308.858 GPRESSURE: 41010000 -345.152 193.873 33.4869 465.072 -639.274 -100.395 -44.4091 -116.772 345.259 PRESSAVG: 41010000 61.1044 -19.8201 50.5509 -19.8201 -29.1286 3.07244 50.5509 3.07244 13.4403 GPRESSAVG: 41010000 64.323 -19.0875 50.428 -20.0742 -27.87 4.04698 51.5333 6.07928 12.4893 TIMING: 41010000 CPU: 21526.5, 0.00923552/step Wall: 21526.5, 0.00923552/step, 23.0631 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41010000 1925.2294 10349.6467 6846.5067 88.9081 -81542.4086 577.2478 0.0000 0.0000 24435.0124 -37319.8574 310.5233 -61754.8699 -37142.6399 309.3525 -224.3209 -213.0555 350256.2524 15.1387 16.3141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41010000 PRESSURE: 41010500 556.595 372.558 -156.775 372.558 150.966 177.002 -156.775 177.002 472.458 GPRESSURE: 41010500 450.783 325.756 -318.814 201.361 139.193 247.313 -197.942 57.5306 595.037 PRESSAVG: 41010500 78.1758 48.8773 29.9769 48.8773 -51.4086 89.0013 29.9769 89.0013 -23.9136 GPRESSAVG: 41010500 76.9693 47.1047 29.2509 49.8471 -52.2866 87.7753 30.3737 88.3326 -22.5793 TIMING: 41010500 CPU: 21531.1, 0.009193/step Wall: 21531.1, 0.00919299/step, 22.9557 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41010500 1909.3286 10575.2476 6897.0744 94.4220 -81774.4144 856.5351 0.0000 0.0000 24356.1207 -37085.6860 309.5208 -61441.8067 -36915.4416 310.4244 393.3396 395.0041 349676.1821 0.9512 0.7011 LDB: ============= START OF LOAD BALANCING ============== 21533.5 LDB: ============== END OF LOAD BALANCING =============== 21533.5 LDB: =============== DONE WITH MIGRATION ================ 21533.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21533.9 LDB: Largest compute 1118 load 0.042275 is 12.9% of average load 0.328931 LDB: Average compute 0.011247 is 3.4% of average load 0.328931 LDB: TIME 21533.9 LOAD: AVG 0.328931 MAX 0.354195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21533.9 LOAD: AVG 0.328931 MAX 0.354195 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21533.9 LOAD: AVG 0.328931 MAX 0.346354 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21533.9 LDB: =============== DONE WITH MIGRATION ================ 21533.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41011000 -486.815 72.1292 53.75 72.1292 -542.576 456.585 53.75 456.585 -195.835 GPRESSURE: 41011000 -510.354 -91.4227 -22.0474 97.9613 -380.26 395.285 66.6127 397.384 -296.758 PRESSAVG: 41011000 66.5388 -14.3344 -36.5535 -14.3344 -54.0835 64.5938 -36.5535 64.5938 2.54662 GPRESSAVG: 41011000 66.4477 -16.4347 -36.2783 -13.8683 -54.8703 64.5486 -38.1678 65.6117 2.5932 TIMING: 41011000 CPU: 21535.7, 0.00928223/step Wall: 21535.7, 0.00928223/step, 23.1772 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41011000 1945.6498 10246.3055 6896.1948 108.2890 -81196.0514 308.0962 0.0000 0.0000 24329.9915 -37361.5247 309.1887 -61691.5161 -37190.7558 309.0687 -408.4088 -395.7909 350723.0950 5.0006 4.7235 PRESSURE: 41011500 377.128 125.685 -74.7064 125.685 496.599 252.212 -74.7064 252.212 501.547 GPRESSURE: 41011500 293.338 -52.3593 -187.852 281.185 684.749 146.608 -59.3696 263.08 423.594 PRESSAVG: 41011500 60.1209 -14.8322 49.5427 -14.8322 -21.6448 10.9162 49.5427 10.9162 -31.1387 GPRESSAVG: 41011500 59.6781 -13.9257 48.9147 -15.4673 -20.88 11.2104 49.1239 11.2025 -30.1334 TIMING: 41011500 CPU: 21540.3, 0.00922338/step Wall: 21540.3, 0.00922338/step, 23.029 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41011500 1884.1590 10388.9586 6857.6779 97.3326 -81804.5641 907.0633 0.0000 0.0000 24361.4094 -37307.9634 309.5880 -61669.3728 -37127.9439 308.8145 458.4244 467.2271 349425.3273 2.4458 2.8882 PRESSURE: 41012000 399.854 152.769 156.185 152.769 -395.141 -248.673 156.185 -248.673 -309.858 GPRESSURE: 41012000 317.303 185.472 100.642 182.078 -342.977 -320.422 -3.6409 -231.928 -138.242 PRESSAVG: 41012000 39.9134 -13.219 -7.0021 -13.219 -85.7198 39.3375 -7.0021 39.3375 -7.08602 GPRESSAVG: 41012000 40.9309 -13.5992 -5.88854 -13.2466 -84.6591 39.4268 -8.12875 40.8031 -6.2748 TIMING: 41012000 CPU: 21545, 0.00926931/step Wall: 21545, 0.00926931/step, 23.1424 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41012000 1912.3127 10360.5130 6824.6240 94.2880 -81620.2585 650.5996 0.0000 0.0000 24395.1579 -37382.7634 310.0168 -61777.9213 -37205.5422 308.8591 -101.7151 -54.6386 348320.5510 -17.6308 -16.6677 LDB: ============= START OF LOAD BALANCING ============== 21548.3 LDB: ============== END OF LOAD BALANCING =============== 21548.3 LDB: =============== DONE WITH MIGRATION ================ 21548.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21548.7 LDB: Largest compute 3367 load 0.040384 is 12.3% of average load 0.329363 LDB: Average compute 0.011255 is 3.4% of average load 0.329363 LDB: TIME 21548.7 LOAD: AVG 0.329363 MAX 0.351354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21548.7 LOAD: AVG 0.329363 MAX 0.351354 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21548.7 LOAD: AVG 0.329363 MAX 0.346797 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21548.7 LDB: =============== DONE WITH MIGRATION ================ 21548.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41012500 -290.571 6.07202 6.93015 6.07202 280.604 39.2535 6.93015 39.2535 -272.934 GPRESSURE: 41012500 -201.749 2.08889 37.448 -29.5869 164.349 20.1587 38.3326 -100.014 -195.592 PRESSAVG: 41012500 74.85 38.5637 -26.4011 38.5637 -44.1231 8.01364 -26.4011 8.01364 -12.9979 GPRESSAVG: 41012500 73.0377 35.819 -26.181 38.3438 -43.9291 10.7853 -26.8432 5.7449 -13.2166 TIMING: 41012500 CPU: 21549.6, 0.00922139/step Wall: 21549.6, 0.00922139/step, 23.0215 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41012500 1885.0518 10377.8034 6839.9795 87.8043 -81515.8896 692.3524 0.0000 0.0000 24470.9815 -37161.9168 310.9804 -61632.8983 -36976.0582 309.9207 -94.3003 -77.6640 350195.0701 5.9097 5.2973 PRESSURE: 41013000 19.6107 -260.458 66.7513 -260.458 -99.212 57.9805 66.7513 57.9805 -124.293 GPRESSURE: 41013000 -18.9164 -361.819 0.0742302 -323.064 -122.613 92.1599 -83.6407 167.826 -17.1546 PRESSAVG: 41013000 1.97033 32.2848 53.1134 32.2848 -7.8514 -57.1193 53.1134 -57.1193 -1.20538 GPRESSAVG: 41013000 2.06869 32.2204 51.1299 33.8353 -8.1443 -56.7467 53.7196 -54.8804 -0.62521 TIMING: 41013000 CPU: 21554.2, 0.00920594/step Wall: 21554.2, 0.00920594/step, 22.9816 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41013000 1922.7250 10441.6634 6811.8898 84.2711 -81532.6555 826.0330 0.0000 0.0000 24416.3765 -37029.6966 310.2865 -61446.0731 -36855.3197 310.4415 -67.9647 -52.8947 350650.2114 -2.3621 -2.2336 PRESSURE: 41013500 -94.728 224.684 44.4177 224.684 29.9265 -154.106 44.4177 -154.106 313.703 GPRESSURE: 41013500 -26.5453 188.287 108.174 351.083 -73.488 -148.287 -58.7434 -280.643 406.436 PRESSAVG: 41013500 38.0361 68.0925 16.9554 68.0925 -66.7094 2.2429 16.9554 2.2429 47.0815 GPRESSAVG: 41013500 38.1927 68.3031 16.4076 67.9581 -66.1928 0.4943 14.8666 0.465414 46.5432 TIMING: 41013500 CPU: 21558.8, 0.00927829/step Wall: 21558.8, 0.00927829/step, 23.1609 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41013500 1901.2133 10412.1939 6845.9402 89.9034 -81453.9705 701.2332 0.0000 0.0000 24350.5663 -37152.9202 309.4502 -61503.4865 -36977.8327 310.3101 82.9671 102.1341 349534.9195 6.1360 6.1810 LDB: ============= START OF LOAD BALANCING ============== 21563.1 LDB: ============== END OF LOAD BALANCING =============== 21563.1 LDB: =============== DONE WITH MIGRATION ================ 21563.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21563.5 LDB: Largest compute 282 load 0.043157 is 13.1% of average load 0.328433 LDB: Average compute 0.011225 is 3.4% of average load 0.328433 LDB: TIME 21563.5 LOAD: AVG 0.328433 MAX 0.357546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21563.5 LOAD: AVG 0.328433 MAX 0.357546 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21563.5 LOAD: AVG 0.328433 MAX 0.346155 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21563.5 LDB: =============== DONE WITH MIGRATION ================ 21563.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41014000 114.345 114.411 -125.952 114.411 -208.451 -139.945 -125.952 -139.945 -161.604 GPRESSURE: 41014000 67.4024 126.232 -248.282 314.381 -87.5517 54.9834 9.77755 -125.12 -150.001 PRESSAVG: 41014000 98.8978 7.84638 -45.0581 7.84638 -61.2914 -42.3737 -45.0581 -42.3737 -16.7055 GPRESSAVG: 41014000 98.4315 6.5811 -46.3643 8.88734 -60.2699 -41.5566 -42.7429 -43.5127 -14.9271 TIMING: 41014000 CPU: 21563.4, 0.00923854/step Wall: 21563.4, 0.00923854/step, 23.0604 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41014000 1898.7437 10241.2685 6852.5749 98.1639 -81174.3522 545.6694 0.0000 0.0000 24506.3055 -37031.6263 311.4293 -61537.9317 -36851.9627 309.7311 -85.2370 -56.7169 351026.9764 6.9669 7.7448 PRESSURE: 41014500 -233.045 -77.2251 -183.643 -77.2251 -225.134 -8.50326 -183.643 -8.50326 -175.285 GPRESSURE: 41014500 -95.1545 -214.733 -313.037 -77.2695 -125.633 -117.953 -7.17536 -32.7956 -340.901 PRESSAVG: 41014500 -11.637 8.16656 -17.0118 8.16656 -15.0621 -30.2001 -17.0118 -30.2001 14.4627 GPRESSAVG: 41014500 -11.2516 9.51826 -15.8579 7.50325 -15.278 -31.3289 -18.1198 -29.0365 12.5633 TIMING: 41014500 CPU: 21568, 0.00922803/step Wall: 21568, 0.00922803/step, 23.0329 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41014500 1922.6227 10441.8943 6792.9906 101.2420 -81257.9942 609.3620 0.0000 0.0000 24445.6594 -36944.2232 310.6586 -61389.8826 -36760.8718 310.2872 -211.1546 -187.2295 349923.2004 -4.0788 -4.6555 WRITING COORDINATES TO DCD FILE AT STEP 41015000 WRITING COORDINATES TO RESTART FILE AT STEP 41015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41015000 -381.719 -147.607 -147.746 -147.607 -62.208 262.787 -147.746 262.787 -64.5092 GPRESSURE: 41015000 -243.577 -286.198 -269.165 -202.639 -72.3078 169.835 -195.934 293.297 -117.164 PRESSAVG: 41015000 2.1701 -14.663 -37.0083 -14.663 -88.2385 -28.4205 -37.0083 -28.4205 -14.8133 GPRESSAVG: 41015000 2.40674 -13.9843 -38.861 -13.6389 -89.4606 -28.7128 -37.8718 -25.723 -14.6045 TIMING: 41015000 CPU: 21572.7, 0.00928176/step Wall: 21572.7, 0.00928176/step, 23.1657 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41015000 1941.4590 10495.2258 6812.8434 94.7247 -81095.4226 506.8401 0.0000 0.0000 24380.2502 -36864.0794 309.8274 -61244.3296 -36682.5407 311.1500 -169.4788 -144.3496 352553.6239 -33.6272 -33.8861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41015000 LDB: ============= START OF LOAD BALANCING ============== 21577.9 LDB: ============== END OF LOAD BALANCING =============== 21577.9 LDB: =============== DONE WITH MIGRATION ================ 21577.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21578.3 LDB: Largest compute 3083 load 0.042030 is 12.8% of average load 0.329439 LDB: Average compute 0.011242 is 3.4% of average load 0.329439 LDB: TIME 21578.3 LOAD: AVG 0.329439 MAX 0.356886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21578.3 LOAD: AVG 0.329439 MAX 0.356886 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21578.3 LOAD: AVG 0.329439 MAX 0.347347 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21578.3 LDB: =============== DONE WITH MIGRATION ================ 21578.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41015500 162.86 239.289 -242.785 239.289 641.931 9.50447 -242.785 9.50447 -408.843 GPRESSURE: 41015500 61.7943 261.331 -281.965 316.029 714.852 10.4723 -157.061 -215.488 -292.186 PRESSAVG: 41015500 -11.1565 35.2086 -24.7011 35.2086 -21.92 -70.3503 -24.7011 -70.3503 16.0273 GPRESSAVG: 41015500 -10.35 34.71 -23.3466 35.4258 -21.5022 -69.2913 -24.1987 -71.8219 15.2289 TIMING: 41015500 CPU: 21577.3, 0.00928901/step Wall: 21577.3, 0.00928901/step, 23.1825 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41015500 1917.9406 10371.1658 6863.5015 99.0619 -81869.9004 1052.6497 0.0000 0.0000 24448.8653 -37116.7156 310.6994 -61565.5809 -36937.8479 310.2702 131.9827 161.4866 349372.3829 -5.6831 -5.5411 PRESSURE: 41016000 66.3703 94.4813 -105.983 94.4813 -15.7591 279.145 -105.983 279.145 -565.25 GPRESSURE: 41016000 53.2807 35.5118 -164.527 -42.5543 21.5016 191.807 -155.061 358.34 -552.332 PRESSAVG: 41016000 -41.9134 0.119681 -31.6527 0.119681 64.1159 -2.99938 -31.6527 -2.99938 -7.80085 GPRESSAVG: 41016000 -41.4315 1.66462 -33.2071 -2.36516 64.1783 -4.84748 -32.7512 -3.14949 -8.8401 TIMING: 41016000 CPU: 21582, 0.0092422/step Wall: 21582, 0.0092422/step, 23.0644 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41016000 1909.8976 10481.1278 6844.2337 92.1767 -81248.2314 514.3777 0.0000 0.0000 24442.9513 -36963.4665 310.6242 -61406.4178 -36789.7683 310.2528 -171.5464 -159.1833 351330.0599 4.8005 4.6356 PRESSURE: 41016500 -262.332 135.495 5.45631 135.495 500.54 16.3142 5.45631 16.3142 -184.255 GPRESSURE: 41016500 -274.763 -44.5874 224.047 207.375 574.036 -112.478 -37.0799 212.752 -121.751 PRESSAVG: 41016500 -23.7473 -15.6009 -26.6206 -15.6009 24.5808 0.676254 -26.6206 0.676254 -30.1107 GPRESSAVG: 41016500 -24.0466 -15.7022 -25.6535 -14.5249 24.8649 -0.44537 -24.0933 1.33813 -29.7195 TIMING: 41016500 CPU: 21586.6, 0.00922394/step Wall: 21586.6, 0.00922394/step, 23.0176 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41016500 1947.3643 10545.6927 6797.4581 95.0491 -81819.8043 885.8331 0.0000 0.0000 24384.0836 -37164.3233 309.8761 -61548.4070 -36992.7632 310.8424 17.9845 59.1741 350356.3387 -9.7591 -9.6337 LDB: ============= START OF LOAD BALANCING ============== 21592.7 LDB: ============== END OF LOAD BALANCING =============== 21592.7 LDB: =============== DONE WITH MIGRATION ================ 21592.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21593.1 LDB: Largest compute 282 load 0.040848 is 12.4% of average load 0.329243 LDB: Average compute 0.011242 is 3.4% of average load 0.329243 LDB: TIME 21593.1 LOAD: AVG 0.329243 MAX 0.348695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21593.1 LOAD: AVG 0.329243 MAX 0.348695 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21593.1 LOAD: AVG 0.329243 MAX 0.346972 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21593.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21593.1 PRESSURE: 41017000 410.301 60.9836 -147.669 60.9836 -13.3476 -249.643 -147.669 -249.643 476.44 GPRESSURE: 41017000 583.315 172.302 -186.112 1.16487 -128.335 -406.071 66.1481 5.51782 497.464 PRESSAVG: 41017000 80.6673 65.2895 3.49722 65.2895 -94.5937 3.3747 3.49722 3.3747 10.6901 GPRESSAVG: 41017000 79.7136 65.3508 3.51003 65.2565 -94.383 5.30496 5.26257 2.66657 11.0494 TIMING: 41017000 CPU: 21591.2, 0.00930269/step Wall: 21591.2, 0.00930269/step, 23.2128 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41017000 1892.1820 10453.1567 6804.2124 91.6584 -81847.3486 826.9025 0.0000 0.0000 24455.6395 -37323.5971 310.7854 -61779.2366 -37145.5920 309.8990 291.1313 317.4809 348919.8537 -1.0788 -1.2067 PRESSURE: 41017500 303.629 78.9172 132.351 78.9172 -163.694 -109.029 132.351 -109.029 72.9751 GPRESSURE: 41017500 228.409 63.9433 35.3977 69.7919 -116.328 -122.144 178.501 -151.951 261.285 PRESSAVG: 41017500 25.6052 75.4137 -22.9506 75.4137 8.90613 31.4318 -22.9506 31.4318 8.5635 GPRESSAVG: 41017500 25.8623 75.9767 -22.499 75.9996 10.4083 30.4181 -23.5007 33.6406 6.24751 TIMING: 41017500 CPU: 21595.9, 0.00929773/step Wall: 21595.9, 0.00929773/step, 23.1991 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41017500 1913.8621 10614.8142 6798.2597 83.7108 -81366.8517 422.4730 0.0000 0.0000 24262.6454 -37271.0865 308.3329 -61533.7319 -37105.3621 309.5202 70.9700 124.4553 350757.4196 14.3583 14.1727 PRESSURE: 41018000 -228.89 -52.154 -138.049 -52.154 -339.421 -136.061 -138.049 -136.061 -246.815 GPRESSURE: 41018000 -281.092 -72.2464 -54.1361 82.4258 -276.882 -142.671 -73.0431 -24.3761 -189.182 PRESSAVG: 41018000 5.88415 44.13 -70.448 44.13 -20.6937 -48.3541 -70.448 -48.3541 -0.392353 GPRESSAVG: 41018000 4.77034 44.3524 -71.916 45.3062 -20.3998 -47.6567 -67.6576 -50.079 -0.954627 TIMING: 41018000 CPU: 21600.5, 0.00925417/step Wall: 21600.5, 0.00925417/step, 23.0892 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41018000 1873.5221 10498.4137 6873.6633 74.9682 -81275.2994 486.2027 0.0000 0.0000 24552.1537 -36916.3757 312.0120 -61468.5294 -36729.5574 310.4731 -271.7088 -249.0522 350492.8969 -5.0673 -5.5280 PRESSURE: 41018500 -28.727 277.536 -191.515 277.536 -100.105 -24.3568 -191.515 -24.3568 -132.083 GPRESSURE: 41018500 -109.584 232.963 -167.319 210.565 38.8363 -58.1081 -210.772 111.937 -159.341 PRESSAVG: 41018500 -6.19045 6.76596 -65.7003 6.76596 -0.663406 -61.1754 -65.7003 -61.1754 -12.4555 GPRESSAVG: 41018500 -7.30227 9.50155 -65.5329 3.35737 0.579134 -62.1286 -67.9188 -63.2403 -11.8381 TIMING: 41018500 CPU: 21605.1, 0.00929959/step Wall: 21605.1, 0.00929959/step, 23.2012 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41018500 1899.3221 10503.6501 6837.8288 82.6313 -81382.5492 597.2002 0.0000 0.0000 24557.0087 -36904.9078 312.0737 -61461.9165 -36727.6754 311.3711 -86.9714 -76.6963 350698.1167 -6.4365 -6.1871 LDB: ============= START OF LOAD BALANCING ============== 21607.6 LDB: ============== END OF LOAD BALANCING =============== 21607.6 LDB: =============== DONE WITH MIGRATION ================ 21607.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21608 LDB: Largest compute 1118 load 0.041963 is 12.8% of average load 0.328183 LDB: Average compute 0.011226 is 3.4% of average load 0.328183 LDB: TIME 21608 LOAD: AVG 0.328183 MAX 0.351807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21608 LOAD: AVG 0.328183 MAX 0.351807 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21608 LOAD: AVG 0.328183 MAX 0.346017 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21608 LDB: =============== DONE WITH MIGRATION ================ 21608 Info: useSync: 1 useProxySync: 0 PRESSURE: 41019000 -750.867 77.8104 -119.042 77.8104 -206.632 160.263 -119.042 160.263 3.18845 GPRESSURE: 41019000 -695.251 52.6422 -204.657 95.9044 -222.296 164.592 -53.5926 128.644 -34.6689 PRESSAVG: 41019000 -11.4833 -8.44611 -2.9104 -8.44611 51.8382 5.09929 -2.9104 5.09929 -10.4752 GPRESSAVG: 41019000 -10.5991 -7.65326 -4.6294 -8.41598 52.4849 7.01329 -3.17394 4.19979 -11.9282 TIMING: 41019000 CPU: 21609.8, 0.00929897/step Wall: 21609.8, 0.00929897/step, 23.1984 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41019000 1930.2264 10444.8572 6814.4697 92.9322 -81099.6099 550.0376 0.0000 0.0000 24450.1043 -36816.9825 310.7151 -61267.0868 -36642.6908 311.2491 -318.1036 -317.4054 350221.0496 9.9599 9.9859 PRESSURE: 41019500 689.902 152.491 219.694 152.491 123.775 -23.6002 219.694 -23.6002 244.028 GPRESSURE: 41019500 732.824 185.804 180.729 147.741 181.057 -104.409 168.329 -22.5668 227.455 PRESSAVG: 41019500 8.06051 22.1564 -63.0286 22.1564 -26.956 1.79645 -63.0286 1.79645 -10.4592 GPRESSAVG: 41019500 8.84127 21.3638 -61.5254 21.8371 -27.3373 3.04186 -62.0261 2.79412 -10.4944 TIMING: 41019500 CPU: 21614.4, 0.00924452/step Wall: 21614.4, 0.00924452/step, 23.0612 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41019500 1865.7707 10478.9175 6795.5756 81.5421 -81362.8948 765.3288 0.0000 0.0000 24377.0629 -36998.6971 309.7869 -61375.7600 -36820.8633 311.1537 352.5685 380.4455 350578.3903 -9.7849 -9.6635 PRESSURE: 41020000 428.865 4.52099 184.124 4.52099 237.563 -231.526 184.124 -231.526 389.972 GPRESSURE: 41020000 470.694 10.5403 160.604 -49.2645 330.384 -375.376 10.917 -87.7337 344.834 PRESSAVG: 41020000 -10.6941 9.57683 67.2158 9.57683 -5.29041 -34.7521 67.2158 -34.7521 -18.6682 GPRESSAVG: 41020000 -11.9725 11.9944 68.5628 11.592 -2.84437 -34.3723 65.5068 -32.2931 -17.268 TIMING: 41020000 CPU: 21619, 0.00925437/step Wall: 21619, 0.00925437/step, 23.0845 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41020000 1903.8598 10493.2427 6817.9626 93.6248 -81236.2626 418.5323 0.0000 0.0000 24462.0759 -37046.9646 310.8672 -61509.0404 -36864.1553 310.8313 352.1331 381.9705 350597.0985 -11.5509 -10.6949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41020000 WRITING COORDINATES TO DCD FILE AT STEP 41020000 WRITING COORDINATES TO RESTART FILE AT STEP 41020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21622.4 LDB: ============== END OF LOAD BALANCING =============== 21622.4 LDB: =============== DONE WITH MIGRATION ================ 21622.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21622.8 LDB: Largest compute 282 load 0.040675 is 12.4% of average load 0.328759 LDB: Average compute 0.011251 is 3.4% of average load 0.328759 LDB: TIME 21622.8 LOAD: AVG 0.328759 MAX 0.350642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21622.8 LOAD: AVG 0.328759 MAX 0.350642 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21622.8 LOAD: AVG 0.328759 MAX 0.346539 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21622.8 LDB: =============== DONE WITH MIGRATION ================ 21622.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41020500 94.262 -230.779 -308.156 -230.779 -262.26 87.8604 -308.156 87.8604 -211.016 GPRESSURE: 41020500 -30.5557 -69.5542 -144.602 -351.051 -173.757 126.586 -381.883 77.9925 -137.594 PRESSAVG: 41020500 14.8177 14.3416 -10.4039 14.3416 -20.6012 -28.3598 -10.4039 -28.3598 -17.9817 GPRESSAVG: 41020500 15.207 16.1415 -10.256 12.6809 -21.6934 -28.971 -9.17425 -28.3857 -18.0395 TIMING: 41020500 CPU: 21623.7, 0.00927633/step Wall: 21623.7, 0.00927633/step, 23.138 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41020500 1934.1282 10531.2816 6826.0704 89.6811 -81534.7171 584.6539 0.0000 0.0000 24442.5775 -37126.3244 310.6195 -61568.9019 -36949.4169 310.5683 -126.3380 -113.9688 350378.8180 -7.9217 -8.1753 PRESSURE: 41021000 -170.691 436.369 -9.74738 436.369 412.023 -16.3184 -9.74738 -16.3184 285.915 GPRESSURE: 41021000 -171.701 408.748 -31.508 357.938 348.464 22.4738 -73.2805 24.9519 409.089 PRESSAVG: 41021000 21.8783 30.053 55.9424 30.053 -48.8067 -67.0924 55.9424 -67.0924 13.4961 GPRESSAVG: 41021000 23.0976 29.4087 55.1791 28.8272 -50.7595 -66.2244 56.8168 -67.5144 13.9202 TIMING: 41021000 CPU: 21628.3, 0.00922681/step Wall: 21628.3, 0.00922681/step, 23.0132 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41021000 1873.3327 10518.5682 6855.2732 106.3604 -81565.4276 750.7340 0.0000 0.0000 24378.6951 -37082.4641 309.8076 -61461.1592 -36903.0140 310.7669 175.7490 195.2839 350525.2564 -4.4774 -4.5806 PRESSURE: 41021500 565.522 195.516 -65.9926 195.516 -31.2432 -58.4859 -65.9926 -58.4859 516.411 GPRESSURE: 41021500 652.967 84.1857 82.4418 215.936 -132.094 118.167 -246.537 -6.63505 599.066 PRESSAVG: 41021500 28.8136 -14.1983 34.0733 -14.1983 -17.2323 -62.6441 34.0733 -62.6441 -6.60998 GPRESSAVG: 41021500 27.9428 -14.3182 34.254 -14.5929 -16.2893 -61.0628 33.2165 -64.7758 -5.98169 TIMING: 41021500 CPU: 21632.9, 0.00923564/step Wall: 21632.9, 0.00923564/step, 23.0339 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41021500 1910.6856 10458.0208 6813.8191 91.1757 -81596.6815 736.8168 0.0000 0.0000 24306.9268 -37279.2367 308.8956 -61586.1635 -37103.2750 310.1232 350.2299 373.3131 349683.7015 1.6571 1.8906 LDB: ============= START OF LOAD BALANCING ============== 21637.2 LDB: ============== END OF LOAD BALANCING =============== 21637.2 LDB: =============== DONE WITH MIGRATION ================ 21637.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21637.6 LDB: Largest compute 1642 load 0.039617 is 12.0% of average load 0.328775 LDB: Average compute 0.011221 is 3.4% of average load 0.328775 LDB: TIME 21637.6 LOAD: AVG 0.328775 MAX 0.355963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21637.6 LOAD: AVG 0.328775 MAX 0.355963 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21637.6 LOAD: AVG 0.328775 MAX 0.345379 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21637.6 LDB: =============== DONE WITH MIGRATION ================ 21637.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41022000 544.617 -145.58 -193.69 -145.58 -143.671 -121.88 -193.69 -121.88 -39.7009 GPRESSURE: 41022000 484.754 -104.631 -279.121 -102.215 -47.9607 -207.147 -60.9088 -45.1957 -27.2223 PRESSAVG: 41022000 35.0876 0.251322 17.8166 0.251322 23.8856 8.11706 17.8166 8.11706 2.29683 GPRESSAVG: 41022000 35.5503 0.449417 17.8752 1.83582 24.242 8.12221 20.9726 10.8583 2.43066 TIMING: 41022000 CPU: 21637.5, 0.00926992/step Wall: 21637.5, 0.00926992/step, 23.1182 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41022000 1858.6889 10406.1273 6864.5191 87.3223 -81689.0967 702.9804 0.0000 0.0000 24676.8315 -37092.6272 313.5964 -61769.4587 -36898.5546 310.4578 120.4151 136.5236 349477.8357 20.4233 20.7410 PRESSURE: 41022500 -363.557 80.6081 22.9674 80.6081 -427.552 107.936 22.9674 107.936 256.24 GPRESSURE: 41022500 -299.487 -89.0252 41.8375 156.711 -224.945 128.876 -10.5281 318.459 89.0547 PRESSAVG: 41022500 61.553 30.9388 56.1457 30.9388 -36.4881 -35.5979 56.1457 -35.5979 4.16003 GPRESSAVG: 41022500 60.224 31.5651 56.1298 30.5766 -37.5432 -36.9332 56.9013 -36.0751 5.04508 TIMING: 41022500 CPU: 21642.2, 0.00925844/step Wall: 21642.2, 0.00925844/step, 23.0882 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41022500 1947.3264 10327.3032 6793.5648 92.0328 -81306.4486 421.7733 0.0000 0.0000 24642.9137 -37081.5345 313.1654 -61724.4482 -36904.3367 311.5406 -178.2897 -145.1257 349582.3488 9.7417 9.2420 PRESSURE: 41023000 231.532 -243.2 472.627 -243.2 -76.2436 -30.3891 472.627 -30.3891 -659.318 GPRESSURE: 41023000 161.058 -170.848 524.215 -102.841 -43.8119 115.19 416.194 -114.31 -533.764 PRESSAVG: 41023000 50.4995 -8.65842 41.0557 -8.65842 -16.8475 -28.9321 41.0557 -28.9321 21.5897 GPRESSAVG: 41023000 52.361 -8.8367 40.6659 -8.25917 -15.6401 -30.7285 40.7956 -29.1858 19.9619 TIMING: 41023000 CPU: 21646.8, 0.0093335/step Wall: 21646.8, 0.00933351/step, 23.2741 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41023000 2014.8682 10375.9718 6810.4164 85.5054 -81253.9158 529.6111 0.0000 0.0000 24513.1965 -36924.3466 311.5169 -61437.5430 -36737.8030 310.5026 -168.0097 -138.8391 349873.8383 18.4139 18.8942 LDB: ============= START OF LOAD BALANCING ============== 21652.1 LDB: ============== END OF LOAD BALANCING =============== 21652.1 LDB: =============== DONE WITH MIGRATION ================ 21652.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21652.5 LDB: Largest compute 3309 load 0.041259 is 12.5% of average load 0.330091 LDB: Average compute 0.011262 is 3.4% of average load 0.330091 LDB: TIME 21652.5 LOAD: AVG 0.330091 MAX 0.355492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21652.5 LOAD: AVG 0.330091 MAX 0.355492 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21652.5 LOAD: AVG 0.330091 MAX 0.347294 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21652.5 LDB: =============== DONE WITH MIGRATION ================ 21652.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41023500 600.961 244.114 369.947 244.114 259.797 249.385 369.947 249.385 886.564 GPRESSURE: 41023500 552.966 208.245 425.644 126.198 388.058 276.259 204.05 171.82 873.98 PRESSAVG: 41023500 15.325 -46.638 -33.013 -46.638 6.85136 2.90193 -33.013 2.90193 12.4747 GPRESSAVG: 41023500 14.8699 -47.7639 -33.1164 -47.3054 5.57163 5.24958 -32.779 2.61123 13.442 TIMING: 41023500 CPU: 21651.5, 0.00931468/step Wall: 21651.5, 0.00931468/step, 23.2259 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41023500 1861.8183 10556.4123 6788.8369 102.4057 -81628.4836 760.8958 0.0000 0.0000 24419.3923 -37138.7223 310.3248 -61558.1146 -36958.0917 311.1638 582.4407 605.0012 348897.2368 11.5504 11.2945 PRESSURE: 41024000 -31.5087 1.85133 -156.079 1.85133 -494.972 328.22 -156.079 328.22 -582.168 GPRESSURE: 41024000 -5.06675 96.4819 -258.182 -212.509 -493.251 286.331 -177.024 165.09 -556.501 PRESSAVG: 41024000 -0.267734 4.44637 1.30981 4.44637 12.8392 2.59288 1.30981 2.59288 -12.4963 GPRESSAVG: 41024000 0.16163 3.01176 1.02181 5.49057 11.9677 0.771669 1.47942 1.50944 -12.1624 TIMING: 41024000 CPU: 21656.1, 0.00921542/step Wall: 21656.1, 0.00921542/step, 22.9771 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41024000 1972.0017 10293.3602 6854.0585 93.5658 -81513.2705 614.9058 0.0000 0.0000 24604.6650 -37080.7135 312.6793 -61685.3785 -36899.1982 311.3675 -369.5497 -351.6065 350366.0104 0.0251 -0.0110 PRESSURE: 41024500 -6.73491 -6.10259 -130.019 -6.10259 -286.296 -70.6851 -130.019 -70.6851 -86.6632 GPRESSURE: 41024500 -123.169 -1.67176 -110.145 32.8252 -185.971 -147.25 -137.412 8.57333 8.17283 PRESSAVG: 41024500 18.4468 -25.6166 18.0827 -25.6166 13.5359 -29.8353 18.0827 -29.8353 23.8475 GPRESSAVG: 41024500 17.3435 -22.5679 18.6649 -26.0873 14.7429 -30.1921 16.5205 -29.7638 24.03 TIMING: 41024500 CPU: 21660.7, 0.00927729/step Wall: 21660.7, 0.00927729/step, 23.1301 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41024500 1859.2161 10335.3097 6841.6605 89.1546 -81340.1984 388.9039 0.0000 0.0000 24493.3075 -37332.6461 311.2641 -61825.9536 -37146.1333 310.1518 -126.5646 -100.3226 348453.0734 18.6101 18.7055 LDB: ============= START OF LOAD BALANCING ============== 21666.9 LDB: ============== END OF LOAD BALANCING =============== 21666.9 LDB: =============== DONE WITH MIGRATION ================ 21666.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21667.3 LDB: Largest compute 166 load 0.040207 is 12.2% of average load 0.329088 LDB: Average compute 0.011220 is 3.4% of average load 0.329088 LDB: TIME 21667.3 LOAD: AVG 0.329088 MAX 0.358727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21667.3 LOAD: AVG 0.329088 MAX 0.358727 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21667.3 LOAD: AVG 0.329088 MAX 0.345768 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21667.3 LDB: =============== DONE WITH MIGRATION ================ 21667.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41025000 -28.7217 141.322 -685.063 141.322 -52.8576 88.9784 -685.063 88.9784 419.876 GPRESSURE: 41025000 35.3204 217.366 -405.711 50.9161 -111.114 155.951 -896.437 37.8035 470.701 PRESSAVG: 41025000 32.7683 1.73017 -19.0455 1.73017 -81.2401 26.8651 -19.0455 26.8651 12.9517 GPRESSAVG: 41025000 33.6565 1.49819 -19.5899 1.88879 -79.5944 27.777 -18.4918 26.1819 13.8289 TIMING: 41025000 CPU: 21665.4, 0.00936341/step Wall: 21665.4, 0.00936341/step, 23.3435 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41025000 1842.0426 10398.6285 6782.7526 78.5770 -81762.2093 784.3093 0.0000 0.0000 24498.3575 -37377.5419 311.3283 -61875.8994 -37196.3409 308.7619 112.7657 131.6359 349060.2438 -11.8400 -10.7030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41025000 WRITING COORDINATES TO DCD FILE AT STEP 41025000 WRITING COORDINATES TO RESTART FILE AT STEP 41025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41025500 -459.264 -308.452 209.673 -308.452 -277.563 114.055 209.673 114.055 -265.041 GPRESSURE: 41025500 -491.772 -267.687 192.434 -360.402 -322.361 119.406 301.984 139.86 -122.276 PRESSAVG: 41025500 8.75921 57.5938 10.0341 57.5938 -28.9407 45.5582 10.0341 45.5582 8.38363 GPRESSAVG: 41025500 10.2124 56.1673 10.819 58.7125 -29.3705 46.2563 9.77654 44.2375 8.53812 TIMING: 41025500 CPU: 21670.1, 0.00932382/step Wall: 21670.1, 0.00932382/step, 23.2435 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41025500 1937.6413 10471.5111 6861.2852 96.2347 -81304.6540 410.8940 0.0000 0.0000 24213.4859 -37313.6018 307.7081 -61527.0877 -37134.1877 309.9960 -333.9562 -312.1364 349112.9269 -3.9326 -3.5400 PRESSURE: 41026000 -362 30.0936 156.476 30.0936 326.225 94.7193 156.476 94.7193 -35.3181 GPRESSURE: 41026000 -370.842 12.6158 98.4426 -102.802 379.566 42.6786 35.7013 -253.712 -3.81373 PRESSAVG: 41026000 -16.5762 -13.9835 35.4502 -13.9835 66.1367 -50.6315 35.4502 -50.6315 38.4237 GPRESSAVG: 41026000 -17.5876 -11.6596 34.4974 -14.484 65.4994 -51.3758 35.3858 -50.7348 41.0597 TIMING: 41026000 CPU: 21674.8, 0.00934161/step Wall: 21674.8, 0.00934161/step, 23.2866 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41026000 1871.1791 10471.3269 6874.1949 97.3739 -81755.7177 707.6115 0.0000 0.0000 24410.0949 -37323.9364 310.2067 -61734.0313 -37148.9733 309.3066 -23.6978 1.6369 349745.9043 29.3281 29.6572 PRESSURE: 41026500 -192.648 -46.6717 196.722 -46.6717 3.9718 169.154 196.722 169.154 163.323 GPRESSURE: 41026500 -124.18 10.2633 188.32 23.3526 59.7782 36.2498 129.941 10.2514 130.613 PRESSAVG: 41026500 -6.70965 1.94857 -1.77889 1.94857 16.4123 -68.1452 -1.77889 -68.1452 -13.9469 GPRESSAVG: 41026500 -5.81594 0.389026 -0.801702 1.61375 16.528 -67.5382 -0.635927 -68.5969 -14.3735 TIMING: 41026500 CPU: 21679.4, 0.00935483/step Wall: 21679.4, 0.00935483/step, 23.3182 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41026500 1913.3787 10471.1410 6806.8358 89.1836 -81344.0221 378.3389 0.0000 0.0000 24504.5921 -37180.5520 311.4075 -61685.1441 -37008.9841 310.7272 -8.4512 22.0701 349719.7789 -1.4148 -1.2205 LDB: ============= START OF LOAD BALANCING ============== 21681.9 LDB: ============== END OF LOAD BALANCING =============== 21681.9 LDB: =============== DONE WITH MIGRATION ================ 21681.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21682.3 LDB: Largest compute 3083 load 0.040841 is 12.4% of average load 0.329926 LDB: Average compute 0.011284 is 3.4% of average load 0.329926 LDB: TIME 21682.3 LOAD: AVG 0.329926 MAX 0.363901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21682.3 LOAD: AVG 0.329926 MAX 0.363901 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21682.3 LOAD: AVG 0.329926 MAX 0.347455 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21682.3 LDB: =============== DONE WITH MIGRATION ================ 21682.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41027000 592.561 77.4202 407.998 77.4202 239.719 44.2169 407.998 44.2169 186.923 GPRESSURE: 41027000 410.631 75.9538 497.295 1.0708 413.469 28.6291 277.3 89.0455 224.226 PRESSAVG: 41027000 -12.7413 16.4419 27.5944 16.4419 7.00763 -23.9402 27.5944 -23.9402 29.3452 GPRESSAVG: 41027000 -13.0373 16.3859 28.0867 16.8181 9.01578 -24.5895 27.5193 -21.9515 29.3109 TIMING: 41027000 CPU: 21684.1, 0.00930167/step Wall: 21684.1, 0.00930167/step, 23.1844 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41027000 1889.6301 10358.0046 6862.0609 86.4152 -81843.7404 884.1287 0.0000 0.0000 24413.6261 -37349.8749 310.2515 -61763.5010 -37174.0543 309.9180 339.7344 349.4420 347995.0086 7.8705 8.4298 PRESSURE: 41027500 105.889 -47.8201 236.235 -47.8201 194.669 -150.001 236.235 -150.001 480.063 GPRESSURE: 41027500 27.0765 -17.5272 99.5858 -186.833 264.053 -36.8814 37.7959 -115.284 487.151 PRESSAVG: 41027500 -20.573 7.32909 40.2044 7.32909 -2.4199 -25.1228 40.2044 -25.1228 6.85451 GPRESSAVG: 41027500 -17.9564 5.18118 38.1472 6.56356 -3.37677 -25.0422 41.075 -23.7027 7.06009 TIMING: 41027500 CPU: 21688.7, 0.0092699/step Wall: 21688.7, 0.0092699/step, 23.1039 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41027500 1882.3220 10490.6117 6879.6864 98.8300 -81843.2932 723.3011 0.0000 0.0000 24188.8323 -37579.7097 307.3948 -61768.5421 -37402.3430 308.5943 260.2071 259.4266 348934.4222 -5.3795 -4.7577 PRESSURE: 41028000 -204.249 162.767 -55.7264 162.767 -109.36 103.545 -55.7264 103.545 326.78 GPRESSURE: 41028000 -187.321 222.773 -72.4481 78.1252 116.091 -107.34 -212.206 16.4807 163.058 PRESSAVG: 41028000 -82.1276 35.6474 29.1884 35.6474 -20.5613 -7.87365 29.1884 -7.87365 -14.0162 GPRESSAVG: 41028000 -83.5029 34.9525 29.9967 36.5151 -18.9664 -8.97521 30.0514 -8.88162 -15.5452 TIMING: 41028000 CPU: 21693.4, 0.00927389/step Wall: 21693.4, 0.00927389/step, 23.1126 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41028000 1972.3632 10430.5330 6797.2038 88.5079 -81556.2443 628.1281 0.0000 0.0000 24346.0557 -37293.4525 309.3928 -61639.5082 -37111.4140 309.3347 4.3903 30.6092 349256.9672 -38.9017 -39.3382 LDB: ============= START OF LOAD BALANCING ============== 21696.7 LDB: ============== END OF LOAD BALANCING =============== 21696.7 LDB: =============== DONE WITH MIGRATION ================ 21696.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21697.1 LDB: Largest compute 1884 load 0.041388 is 12.5% of average load 0.329877 LDB: Average compute 0.011267 is 3.4% of average load 0.329877 LDB: TIME 21697.1 LOAD: AVG 0.329877 MAX 0.353302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21697.1 LOAD: AVG 0.329877 MAX 0.353302 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21697.1 LOAD: AVG 0.329877 MAX 0.347745 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21697.1 LDB: =============== DONE WITH MIGRATION ================ 21697.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41028500 94.9991 479.275 120.893 479.275 1.45076 149.57 120.893 149.57 -366.671 GPRESSURE: 41028500 37.5641 434.799 184.951 274.917 33.6831 84.0339 212.64 149.329 -287.921 PRESSAVG: 41028500 54.4762 -2.57635 33.9279 -2.57635 -9.98997 -23.0351 33.9279 -23.0351 -11.0214 GPRESSAVG: 41028500 54.7531 -2.22308 32.7905 -2.08655 -9.6377 -23.2837 34.2212 -23.6472 -8.65202 TIMING: 41028500 CPU: 21698, 0.00927416/step Wall: 21698, 0.00927416/step, 23.112 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41028500 1913.2612 10524.9777 6807.3868 100.9004 -81380.8526 525.0400 0.0000 0.0000 24463.7690 -37045.5174 310.8888 -61509.2864 -36870.5152 310.1092 -90.0737 -72.2248 350068.4342 11.1549 12.1545 PRESSURE: 41029000 -71.7488 -93.7055 155.104 -93.7055 469.928 -118.85 155.104 -118.85 -114.245 GPRESSURE: 41029000 158.182 -53.2338 66.0025 -153.741 421.337 -15.4369 -51.8635 -181.953 -240.469 PRESSAVG: 41029000 46.8093 21.9925 -12.9765 21.9925 7.20048 11.4643 -12.9765 11.4643 2.20854 GPRESSAVG: 41029000 45.9979 22.3183 -12.8546 21.9249 7.09587 10.4417 -13.4445 12.7145 2.54268 TIMING: 41029000 CPU: 21702.7, 0.00935923/step Wall: 21702.7, 0.00935923/step, 23.3227 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41029000 1875.2542 10531.2104 6820.5371 82.3638 -81468.9808 601.0818 0.0000 0.0000 24431.9476 -37126.5858 310.4844 -61558.5334 -36947.8443 310.7950 94.6448 113.0167 348598.4009 18.7395 18.5455 PRESSURE: 41029500 -291.977 -9.14915 356.802 -9.14915 -439.574 178.584 356.802 178.584 -210.509 GPRESSURE: 41029500 -293.058 -109.981 519.986 -43.3736 -354.384 81.366 330.7 61.9223 -196.378 PRESSAVG: 41029500 33.7749 22.6614 -19.3956 22.6614 24.5257 -11.7543 -19.3956 -11.7543 3.37561 GPRESSAVG: 41029500 33.2626 21.7876 -19.0446 23.9233 24.8276 -10.6755 -19.4132 -10.9679 4.52437 TIMING: 41029500 CPU: 21707.3, 0.00930692/step Wall: 21707.3, 0.00930692/step, 23.191 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41029500 1873.8838 10609.1794 6883.3033 92.0319 -81324.9262 478.5456 0.0000 0.0000 24385.4653 -37002.5169 309.8937 -61387.9822 -36832.3440 311.1577 -314.0200 -281.2732 349500.6607 20.5588 20.8715 LDB: ============= START OF LOAD BALANCING ============== 21711.6 LDB: ============== END OF LOAD BALANCING =============== 21711.6 LDB: =============== DONE WITH MIGRATION ================ 21711.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21712 LDB: Largest compute 282 load 0.041685 is 12.7% of average load 0.328416 LDB: Average compute 0.011275 is 3.4% of average load 0.328416 LDB: TIME 21712 LOAD: AVG 0.328416 MAX 0.352548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21712 LOAD: AVG 0.328416 MAX 0.352548 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21712 LOAD: AVG 0.328416 MAX 0.345976 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21712 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21712 WRITING COORDINATES TO DCD FILE AT STEP 41030000 WRITING COORDINATES TO RESTART FILE AT STEP 41030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41030000 -442.534 -424.887 11.6568 -424.887 -559.649 132.211 11.6568 132.211 -246.214 GPRESSURE: 41030000 -485.586 -391.189 33.3499 -399.773 -431.294 46.6806 104.215 169.217 -250.432 PRESSAVG: 41030000 15.4568 3.63332 19.6401 3.63332 39.4713 -41.2993 19.6401 -41.2993 -24.3193 GPRESSAVG: 41030000 14.6463 2.57935 19.2262 3.49227 37.9781 -43.6204 19.3139 -41.0979 -25.005 TIMING: 41030000 CPU: 21712, 0.00932466/step Wall: 21712, 0.00932466/step, 23.2339 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41030000 1966.3159 10452.1875 6855.3489 102.5452 -81409.6727 487.2797 0.0000 0.0000 24400.2801 -37145.7154 310.0819 -61545.9955 -36979.3537 310.8866 -416.1325 -389.1041 349950.2190 10.2030 9.2065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41030000 PRESSURE: 41030500 564.161 -33.6106 -218.993 -33.6106 749.516 -233.208 -218.993 -233.208 619.811 GPRESSURE: 41030500 484.581 -36.9245 -348.339 17.2744 926.941 -193.566 -367.946 -81.1278 601.162 PRESSAVG: 41030500 46.0398 -27.2337 27.4115 -27.2337 -19.5782 -75.9683 27.4115 -75.9683 11.3707 GPRESSAVG: 41030500 46.2071 -28.0964 26.7743 -24.7267 -18.6892 -76.5997 27.7267 -76.5111 11.9408 TIMING: 41030500 CPU: 21716.6, 0.00927783/step Wall: 21716.6, 0.00927783/step, 23.116 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41030500 1879.0601 10420.9800 6866.3738 82.7985 -81764.6423 743.3484 0.0000 0.0000 24610.7099 -37161.3716 312.7561 -61772.0815 -36977.6888 310.8263 644.4962 670.8946 348502.8433 12.6108 13.1529 PRESSURE: 41031000 402.427 169.293 50.9135 169.293 85.7926 164.877 50.9135 164.877 -114.22 GPRESSURE: 41031000 346.057 359.436 -88.2885 93.126 12.948 38.3669 162.919 47.6947 22.605 PRESSAVG: 41031000 52.4025 -48.9117 -21.5097 -48.9117 -19.6029 -54.054 -21.5097 -54.054 9.8351 GPRESSAVG: 41031000 51.5596 -45.6425 -19.8118 -51.9652 -19.5367 -52.1617 -18.7746 -52.2693 7.65298 TIMING: 41031000 CPU: 21721.3, 0.00931111/step Wall: 21721.3, 0.00931111/step, 23.1976 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41031000 1888.4693 10350.5155 6841.3550 99.9614 -81327.1938 516.1145 0.0000 0.0000 24223.2264 -37407.5517 307.8319 -61630.7781 -37229.9202 309.5142 124.6665 127.2034 348748.1167 14.2116 13.2253 LDB: ============= START OF LOAD BALANCING ============== 21726.6 LDB: ============== END OF LOAD BALANCING =============== 21726.6 LDB: =============== DONE WITH MIGRATION ================ 21726.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21726.9 LDB: Largest compute 1118 load 0.041405 is 12.6% of average load 0.329830 LDB: Average compute 0.011300 is 3.4% of average load 0.329830 LDB: TIME 21726.9 LOAD: AVG 0.32983 MAX 0.354947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21727 LOAD: AVG 0.32983 MAX 0.354947 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21727 LOAD: AVG 0.32983 MAX 0.347287 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21727 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21727 PRESSURE: 41031500 -216.771 104.91 -328.722 104.91 -84.1467 -145.719 -328.722 -145.719 255.877 GPRESSURE: 41031500 -123.909 -70.632 -338.022 57.1598 55.3551 -297.509 -95.3568 -98.2432 150.814 PRESSAVG: 41031500 77.955 -29.5726 -50.9366 -29.5726 2.25809 -2.84081 -50.9366 -2.84081 14.3208 GPRESSAVG: 41031500 79.1078 -31.0583 -52.0421 -29.7236 1.72093 -3.27185 -50.3519 -2.49909 14.296 TIMING: 41031500 CPU: 21726, 0.00939133/step Wall: 21726, 0.00939133/step, 23.3962 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41031500 1911.7576 10394.0960 6859.9936 84.5247 -81318.2738 434.6906 0.0000 0.0000 24456.1183 -37177.0930 310.7915 -61633.2113 -36993.1249 309.5753 -15.0134 27.4203 349033.6507 31.5113 31.7083 PRESSURE: 41032000 -460.379 -218.719 111.985 -218.719 78.8546 -133.668 111.985 -133.668 33.4246 GPRESSURE: 41032000 -442.288 -231.806 39.4171 -150.287 210.351 -195.747 221.152 -196.732 -42.954 PRESSAVG: 41032000 -46.7607 -66.3488 5.36081 -66.3488 40.5169 0.466881 5.36081 0.466882 -9.69471 GPRESSAVG: 41032000 -48.9301 -65.5804 6.57971 -67.4894 40.363 -0.138457 5.69391 0.154272 -9.61174 TIMING: 41032000 CPU: 21730.6, 0.00919016/step Wall: 21730.6, 0.00919016/step, 22.8937 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41032000 1866.1031 10424.7325 6809.8018 95.5496 -81326.4615 454.7459 0.0000 0.0000 24321.7184 -37353.8104 309.0836 -61675.5288 -37180.7675 309.5621 -116.0333 -91.6305 349345.0457 -5.3128 -6.0596 PRESSURE: 41032500 -77.4427 -181.357 -10.05 -181.357 -223.545 282.42 -10.05 282.42 70.5752 GPRESSURE: 41032500 7.43198 -168.579 72.1513 -66.3953 -178.773 298.283 -103.482 164.581 -10.9323 PRESSAVG: 41032500 -31.52 -17.2387 -23.2617 -17.2387 32.8704 -6.03186 -23.2617 -6.03186 14.2422 GPRESSAVG: 41032500 -29.5268 -16.8996 -21.0626 -15.5106 34.8789 -3.84197 -23.1066 -6.8324 13.7222 TIMING: 41032500 CPU: 21735.2, 0.00927246/step Wall: 21735.2, 0.00927246/step, 23.0975 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41032500 1905.6158 10457.8236 6886.7102 85.5411 -81671.4557 597.0744 0.0000 0.0000 24368.7244 -37369.9662 309.6809 -61738.6906 -37193.3268 309.8130 -76.8042 -60.7578 349374.9797 5.1975 6.3581 LDB: ============= START OF LOAD BALANCING ============== 21741.4 LDB: ============== END OF LOAD BALANCING =============== 21741.4 LDB: =============== DONE WITH MIGRATION ================ 21741.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21741.8 LDB: Largest compute 3319 load 0.041736 is 12.7% of average load 0.329610 LDB: Average compute 0.011268 is 3.4% of average load 0.329610 LDB: TIME 21741.8 LOAD: AVG 0.32961 MAX 0.354666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21741.8 LOAD: AVG 0.32961 MAX 0.354666 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21741.8 LOAD: AVG 0.32961 MAX 0.346571 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21741.8 LDB: =============== DONE WITH MIGRATION ================ 21741.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41033000 244.02 239.04 -98.7451 239.04 -69.3126 -313.794 -98.7451 -313.794 168.222 GPRESSURE: 41033000 301.512 119.922 -182.289 -70.9377 -84.4321 -197.547 -59.6953 -409.621 202.491 PRESSAVG: 41033000 24.5257 -8.45404 -37.5809 -8.45404 20.196 -20.199 -37.5809 -20.199 51.6721 GPRESSAVG: 41033000 25.6065 -10.7753 -38.8192 -9.06576 19.9344 -19.5968 -38.0341 -21.0664 51.2637 TIMING: 41033000 CPU: 21739.9, 0.00930058/step Wall: 21739.9, 0.00930059/step, 23.1662 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41033000 1906.6946 10370.6739 6821.8420 86.4436 -81454.6347 427.2431 0.0000 0.0000 24475.7643 -37365.9731 311.0412 -61841.7374 -37188.2126 309.6495 114.3097 139.8571 349194.5972 32.1313 32.2682 PRESSURE: 41033500 53.3789 77.4454 87.808 77.4454 138.596 -162.581 87.808 -162.581 239.861 GPRESSURE: 41033500 44.1916 4.41311 40.6518 -12.2907 182.661 -158.896 62.61 79.471 243.132 PRESSAVG: 41033500 -12.8228 -16.0114 -8.94541 -16.0114 -1.00598 21.2586 -8.94541 21.2586 -5.02288 GPRESSAVG: 41033500 -13.2312 -14.8199 -8.40083 -15.8581 1.63627 18.5829 -7.80511 21.9262 -3.87881 TIMING: 41033500 CPU: 21744.5, 0.00933116/step Wall: 21744.5, 0.00933115/step, 23.2411 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41033500 1914.8782 10504.6719 6870.9728 96.3544 -81707.8714 663.2225 0.0000 0.0000 24504.4311 -37153.3406 311.4055 -61657.7716 -36974.4100 310.1746 143.9454 156.6615 348498.1766 -6.2839 -5.1579 PRESSURE: 41034000 777.969 -84.3245 331.124 -84.3245 258.711 272.613 331.124 272.613 114.24 GPRESSURE: 41034000 658 -186.846 308.695 -251.746 333.869 146.323 141.073 56.4742 261.213 PRESSAVG: 41034000 -34.2779 3.29179 6.01723 3.29179 5.27352 -22.6902 6.01723 -22.6902 24.3963 GPRESSAVG: 41034000 -33.7405 3.13499 6.71079 2.47776 4.07177 -23.2189 5.94605 -24.4842 26.3256 TIMING: 41034000 CPU: 21749.2, 0.00930567/step Wall: 21749.2, 0.00930568/step, 23.1763 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41034000 1827.3387 10547.5022 6845.1183 87.6719 -81490.7083 737.3750 0.0000 0.0000 24289.6043 -37156.0978 308.6755 -61445.7022 -36969.9236 311.1125 383.6400 417.6940 350282.5346 -1.5360 -1.1144 PRESSURE: 41034500 508.978 -94.4933 182.345 -94.4933 229.973 5.35842 182.345 5.35842 984.192 GPRESSURE: 41034500 476.294 -198.729 211.613 -62.3228 337.392 -116.919 24.403 199.884 918.829 PRESSAVG: 41034500 -7.62544 34.0698 -14.3359 34.0698 28.152 -25.1167 -14.3359 -25.1167 9.25469 GPRESSAVG: 41034500 -4.11913 34.3075 -12.9336 33.8513 27.9065 -25.293 -13.4887 -23.5254 10.2545 TIMING: 41034500 CPU: 21753.8, 0.00928535/step Wall: 21753.8, 0.00928535/step, 23.1244 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41034500 1907.2391 10306.2990 6881.0271 76.5414 -81336.8122 609.2454 0.0000 0.0000 24567.2147 -36989.2455 312.2034 -61556.4602 -36806.3504 310.6664 574.3811 577.5052 350009.9716 9.9271 11.3473 LDB: ============= START OF LOAD BALANCING ============== 21756.3 LDB: ============== END OF LOAD BALANCING =============== 21756.3 LDB: =============== DONE WITH MIGRATION ================ 21756.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21756.7 LDB: Largest compute 1118 load 0.040905 is 12.4% of average load 0.330253 LDB: Average compute 0.011270 is 3.4% of average load 0.330253 LDB: TIME 21756.7 LOAD: AVG 0.330253 MAX 0.359848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21756.7 LOAD: AVG 0.330253 MAX 0.359848 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21756.7 LOAD: AVG 0.330253 MAX 0.348063 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21756.7 LDB: =============== DONE WITH MIGRATION ================ 21756.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41035000 WRITING COORDINATES TO RESTART FILE AT STEP 41035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41035000 179.908 203.836 -127.689 203.836 -493.067 -40.5181 -127.689 -40.5181 -75.4804 GPRESSURE: 41035000 94.031 96.5318 -100.04 378.506 -382.119 -18.4824 -109.826 141.608 -67.7633 PRESSAVG: 41035000 31.1666 -2.91006 -29.1806 -2.91006 -19.0342 3.5345 -29.1806 3.5345 45.032 GPRESSAVG: 41035000 31.1851 -1.3749 -29.4999 -3.33351 -18.1212 2.93047 -30.1031 3.64519 44.2119 TIMING: 41035000 CPU: 21758.5, 0.0093866/step Wall: 21758.5, 0.0093866/step, 23.3752 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41035000 1931.5941 10329.6842 6880.2293 86.5362 -81362.7457 428.9142 0.0000 0.0000 24436.3643 -37269.4233 310.5405 -61705.7877 -37078.2586 310.2591 -129.5465 -118.6172 351079.9094 19.0548 19.0919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41035000 PRESSURE: 41035500 297.501 -362.23 -216.082 -362.23 161.544 -450.99 -216.082 -450.99 -2.34509 GPRESSURE: 41035500 413.159 -220.001 -252.122 -309.419 180.051 -432.213 -153.434 -388.209 -96.4782 PRESSAVG: 41035500 -1.02681 -46.1947 -28.6176 -46.1947 -18.4905 14.2209 -28.6176 14.2209 11.9878 GPRESSAVG: 41035500 -2.58563 -48.1526 -27.9211 -47.7901 -20.4014 15.4817 -27.99 14.4399 10.9324 TIMING: 41035500 CPU: 21763.2, 0.00930754/step Wall: 21763.2, 0.00930754/step, 23.1771 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41035500 1868.4581 10304.8830 6839.0288 91.5599 -81398.2835 540.1145 0.0000 0.0000 24468.8912 -37285.3480 310.9539 -61754.2392 -37106.9515 308.9022 152.2333 165.5770 348692.5573 -2.5098 -4.0182 PRESSURE: 41036000 250.878 -0.743205 -253.396 -0.743205 103.993 -278.298 -253.396 -278.298 133.954 GPRESSURE: 41036000 123.236 85.3815 -389.133 118.463 172.933 -68.8406 -427.036 -310.282 195.966 PRESSAVG: 41036000 38.4722 8.64647 -55.6858 8.64647 -19.468 72.6693 -55.6858 72.6693 8.43283 GPRESSAVG: 41036000 38.3144 11.1548 -56.3434 10.4638 -21.2395 70.7295 -54.625 73.5067 8.31551 TIMING: 41036000 CPU: 21767.8, 0.00924518/step Wall: 21767.8, 0.00924518/step, 23.0205 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41036000 1910.4250 10457.7370 6870.7006 83.5028 -81535.5560 591.3118 0.0000 0.0000 24415.4137 -37206.4651 310.2743 -61621.8787 -37022.5848 309.4474 162.9419 164.0450 350108.1192 9.1457 8.4635 LDB: ============= START OF LOAD BALANCING ============== 21771.2 LDB: ============== END OF LOAD BALANCING =============== 21771.2 LDB: =============== DONE WITH MIGRATION ================ 21771.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21771.6 LDB: Largest compute 3083 load 0.040931 is 12.4% of average load 0.329166 LDB: Average compute 0.011255 is 3.4% of average load 0.329166 LDB: TIME 21771.6 LOAD: AVG 0.329166 MAX 0.363475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21771.6 LOAD: AVG 0.329166 MAX 0.363475 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21771.6 LOAD: AVG 0.329166 MAX 0.346922 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21771.6 LDB: =============== DONE WITH MIGRATION ================ 21771.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41036500 112.215 -248.664 -197.078 -248.664 361.527 45.6942 -197.078 45.6942 -412.717 GPRESSURE: 41036500 47.7441 -265.547 -189.134 -203.417 364.997 12.2922 -139.811 163.079 -296.67 PRESSAVG: 41036500 13.355 -62.2728 -34.0946 -62.2728 -62.7172 -16.4423 -34.0946 -16.4423 17.7451 GPRESSAVG: 41036500 15.2324 -62.9172 -32.571 -62.063 -63.524 -17.0812 -34.5922 -16.5588 17.1919 TIMING: 41036500 CPU: 21772.4, 0.00931255/step Wall: 21772.4, 0.00931255/step, 23.187 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41036500 1887.7099 10475.4257 6857.4380 92.8094 -81205.4378 503.9302 0.0000 0.0000 24390.2910 -36997.8335 309.9550 -61388.1246 -36819.6984 310.1702 20.3416 38.6904 349565.9066 -10.5390 -10.3665 PRESSURE: 41037000 -51.9665 -253.9 490.39 -253.9 -1.03152 -443.652 490.39 -443.652 116.557 GPRESSURE: 41037000 -61.3371 -278.32 373.772 -220.595 21.4873 -422.781 470.987 -497.177 119.868 PRESSAVG: 41037000 31.5422 -36.5279 -35.0614 -36.5279 -41.7347 28.0272 -35.0614 28.0272 -9.55691 GPRESSAVG: 41037000 31.7847 -36.3755 -34.803 -35.2166 -41.8859 28.7814 -35.3636 29.1543 -9.09634 TIMING: 41037000 CPU: 21777.1, 0.00923853/step Wall: 21777.1, 0.00923853/step, 23.0014 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41037000 1904.3465 10447.0657 6847.2621 85.0626 -81258.1456 616.4469 0.0000 0.0000 24532.7338 -36825.2280 311.7652 -61357.9618 -36647.2311 310.5235 21.1863 26.6728 351155.1204 -6.5831 -6.3992 PRESSURE: 41037500 359.635 114.233 -59.9737 114.233 120.14 -10.2757 -59.9737 -10.2757 288.533 GPRESSURE: 41037500 441.649 262.189 20.6114 119.039 85.054 -38.7055 64.6056 -49.0523 255.371 PRESSAVG: 41037500 -1.77556 5.86166 -35.4518 5.86166 2.90944 64.1989 -35.4518 64.1989 -17.096 GPRESSAVG: 41037500 -1.57025 7.01598 -34.586 4.86511 2.64541 62.2416 -36.9314 64.9106 -17.1391 TIMING: 41037500 CPU: 21781.7, 0.00925041/step Wall: 21781.7, 0.00925041/step, 23.0297 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41037500 1896.4912 10470.1076 6889.8817 85.8327 -81353.8278 484.1738 0.0000 0.0000 24557.9917 -36969.3493 312.0862 -61527.3410 -36789.1472 310.8984 256.1026 260.6912 349237.1980 -5.3207 -5.3547 LDB: ============= START OF LOAD BALANCING ============== 21786 LDB: ============== END OF LOAD BALANCING =============== 21786 LDB: =============== DONE WITH MIGRATION ================ 21786 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21786.4 LDB: Largest compute 1118 load 0.041114 is 12.5% of average load 0.328548 LDB: Average compute 0.011247 is 3.4% of average load 0.328548 LDB: TIME 21786.4 LOAD: AVG 0.328548 MAX 0.35648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21786.4 LOAD: AVG 0.328548 MAX 0.35648 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21786.4 LOAD: AVG 0.328548 MAX 0.345897 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21786.4 LDB: =============== DONE WITH MIGRATION ================ 21786.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41038000 -201.433 -70.0797 -421.27 -70.0797 114.232 -174.926 -421.27 -174.926 281.551 GPRESSURE: 41038000 -185.692 77.4625 -305.725 16.0364 232.497 -168.636 -233.513 -150.639 192.629 PRESSAVG: 41038000 22.1859 13.3794 -4.22473 13.3794 6.19272 -9.61706 -4.22473 -9.61706 -1.04665 GPRESSAVG: 41038000 22.4581 12.8165 -4.21809 13.391 6.61131 -9.5441 -2.35835 -10.9601 -0.666967 TIMING: 41038000 CPU: 21786.3, 0.00927784/step Wall: 21786.3, 0.00927784/step, 23.0967 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41038000 1903.9149 10493.8558 6809.6084 89.5336 -81324.1019 531.4604 0.0000 0.0000 24195.9601 -37299.7688 307.4854 -61495.7289 -37131.1661 309.8976 64.7830 79.8114 350400.8689 9.1107 9.4675 PRESSURE: 41038500 -690.522 -85.0044 -32.5946 -85.0044 -886.245 -83.3683 -32.5946 -83.3683 416.896 GPRESSURE: 41038500 -612.8 -91.8701 -131.131 -1.32389 -799.528 -143.644 -92.6539 121.578 334.317 PRESSAVG: 41038500 18.5238 11.4215 23.2903 11.4215 -63.3761 38.977 23.2903 38.977 -17.3275 GPRESSAVG: 41038500 18.4468 10.3608 22.5647 10.4917 -62.2814 38.0276 22.5954 39.1174 -16.7811 TIMING: 41038500 CPU: 21791, 0.00931254/step Wall: 21791, 0.00931254/step, 23.1818 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41038500 1918.7291 10320.8311 6804.6750 90.6669 -81345.2420 411.5848 0.0000 0.0000 24584.0327 -37214.7224 312.4171 -61798.7550 -37042.3373 309.0156 -386.6235 -359.3367 350054.3897 -20.7266 -20.2052 PRESSURE: 41039000 481.531 -90.7957 218.131 -90.7957 -419.304 -398.101 218.131 -398.101 85.9649 GPRESSURE: 41039000 423.345 -151.213 266.098 -121.779 -380.803 -532.077 148.608 -298.055 201.171 PRESSAVG: 41039000 -20.499 -17.4959 25.5027 -17.4959 -5.61187 25.6208 25.5027 25.6208 9.62046 GPRESSAVG: 41039000 -20.5008 -17.4472 25.133 -17.0562 -5.83428 24.2351 23.5874 24.1638 10.1002 TIMING: 41039000 CPU: 21795.6, 0.0092791/step Wall: 21795.6, 0.0092791/step, 23.0972 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41039000 1890.2339 10399.6623 6852.8327 88.0422 -81420.2618 611.9469 0.0000 0.0000 24475.8999 -37101.6438 311.0429 -61577.5437 -36918.6632 310.6186 49.3973 81.2375 350693.0958 -5.4968 -5.4116 LDB: ============= START OF LOAD BALANCING ============== 21800.9 LDB: ============== END OF LOAD BALANCING =============== 21800.9 LDB: =============== DONE WITH MIGRATION ================ 21800.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21801.2 LDB: Largest compute 1140 load 0.039400 is 11.9% of average load 0.329852 LDB: Average compute 0.011266 is 3.4% of average load 0.329852 LDB: TIME 21801.2 LOAD: AVG 0.329852 MAX 0.356454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21801.3 LOAD: AVG 0.329852 MAX 0.356454 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21801.3 LOAD: AVG 0.329852 MAX 0.347457 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21801.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21801.3 PRESSURE: 41039500 -403.034 205.885 -25.941 205.885 -232.615 492.04 -25.941 492.04 -307.93 GPRESSURE: 41039500 -290.676 210.166 172.467 284.888 -321.304 430.817 63.6559 265.044 -228.725 PRESSAVG: 41039500 -8.48197 50.334 6.31123 50.334 35.977 13.9938 6.31123 13.9938 -13.5624 GPRESSAVG: 41039500 -9.11148 52.605 8.22017 53.1937 36.15 14.1611 6.49762 16.8066 -13.8005 TIMING: 41039500 CPU: 21800.3, 0.00930056/step Wall: 21800.3, 0.00930056/step, 23.1494 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41039500 1945.8179 10414.8885 6857.2330 95.5798 -81432.3623 614.0479 0.0000 0.0000 24325.8969 -37178.8984 309.1367 -61504.7953 -37004.0011 310.8513 -314.5260 -280.2348 351549.4901 4.6442 4.4127 WRITING COORDINATES TO DCD FILE AT STEP 41040000 WRITING COORDINATES TO RESTART FILE AT STEP 41040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41040000 -316.85 -44.3741 -431.861 -44.3741 -82.4397 -173.824 -431.861 -173.824 -445.221 GPRESSURE: 41040000 -186.627 -54.9724 -595.364 -34.4452 -203.919 -250.376 -449.492 -143.305 -407.425 PRESSAVG: 41040000 -52.1386 74.906 -25.6687 74.906 7.19341 32.6128 -25.6687 32.6128 -0.991413 GPRESSAVG: 41040000 -51.4633 73.8356 -25.9178 76.2745 6.52071 33.2081 -24.4225 30.936 -0.833557 TIMING: 41040000 CPU: 21804.9, 0.00925518/step Wall: 21804.9, 0.00925518/step, 23.0351 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41040000 1926.4104 10494.0269 6837.3111 81.0020 -81279.1016 586.0091 0.0000 0.0000 24535.0698 -36819.2721 311.7949 -61354.3419 -36641.7550 311.1020 -281.5038 -265.9902 351332.4990 -15.3122 -15.2587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41040000 PRESSURE: 41040500 -29.5888 -307.651 106.244 -307.651 -154.655 -111.866 106.244 -111.866 15.279 GPRESSURE: 41040500 -104.501 -187.42 177.321 -110.239 -97.4761 -87.1602 -45.4646 -34.9903 53.5284 PRESSAVG: 41040500 29.8606 24.8216 -12.8177 24.8216 7.83645 56.6935 -12.8177 56.6935 19.5514 GPRESSAVG: 41040500 30.2339 25.8239 -13.8366 25.3821 4.89496 56.5941 -13.8746 57.2357 20.2991 TIMING: 41040500 CPU: 21809.5, 0.00920716/step Wall: 21809.5, 0.00920716/step, 22.9143 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41040500 1952.0683 10527.7328 6921.0742 79.3006 -81077.2860 524.6048 0.0000 0.0000 24563.8738 -36508.6314 312.1609 -61072.5052 -36332.0744 311.2740 -56.3216 -49.4829 351222.9666 19.0828 18.4760 LDB: ============= START OF LOAD BALANCING ============== 21815.7 LDB: ============== END OF LOAD BALANCING =============== 21815.7 LDB: =============== DONE WITH MIGRATION ================ 21815.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21816.1 LDB: Largest compute 3084 load 0.046104 is 14.0% of average load 0.328802 LDB: Average compute 0.011251 is 3.4% of average load 0.328802 LDB: TIME 21816.1 LOAD: AVG 0.328802 MAX 0.352313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21816.1 LOAD: AVG 0.328802 MAX 0.352313 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21816.1 LOAD: AVG 0.328802 MAX 0.34648 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21816.1 LDB: =============== DONE WITH MIGRATION ================ 21816.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41041000 661.378 32.8267 341.018 32.8267 622.48 237.108 341.018 237.108 125.911 GPRESSURE: 41041000 548.335 32.1277 345.812 40.9368 723.338 154.312 263.25 183.281 136.257 PRESSAVG: 41041000 10.0462 -15.5031 -30.3047 -15.5031 -19.1559 -32.2188 -30.3047 -32.2188 -5.34889 GPRESSAVG: 41041000 10.725 -15.8261 -32.4598 -17.2406 -19.6242 -30.3862 -29.9881 -30.0821 -3.6123 TIMING: 41041000 CPU: 21814.2, 0.00931058/step Wall: 21814.2, 0.00931058/step, 23.1704 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41041000 1904.2579 10308.6977 6898.3279 85.8709 -81210.9455 633.6182 0.0000 0.0000 24511.4731 -36868.6998 311.4950 -61380.1728 -36686.3962 311.9495 469.9231 469.3098 349490.5310 -4.8195 -4.1705 PRESSURE: 41041500 -197.797 -46.4854 27.8701 -46.4854 -146.67 -253.003 27.8701 -253.003 97.8057 GPRESSURE: 41041500 -171.481 -136.539 53.8279 -68.7024 -211.552 -326.967 143.564 -270.284 121.188 PRESSAVG: 41041500 23.5411 2.55722 1.08958 2.55722 -40.4255 1.57602 1.08958 1.57602 19.2828 GPRESSAVG: 41041500 23.3714 2.12154 3.07725 1.1547 -38.9277 3.18754 1.64961 3.31511 20.0114 TIMING: 41041500 CPU: 21818.8, 0.00921535/step Wall: 21818.8, 0.00921535/step, 22.9321 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41041500 1911.4916 10420.6544 6859.1523 85.4037 -81211.4041 552.6465 0.0000 0.0000 24561.0962 -36820.9594 312.1256 -61382.0557 -36636.1070 311.1368 -82.2203 -87.2817 350111.8623 0.7995 1.4850 PRESSURE: 41042000 -125.662 -104.779 -513.156 -104.779 462.729 -90.8526 -513.156 -90.8526 251.727 GPRESSURE: 41042000 -56.8831 -29.1162 -356.559 -28.08 450.067 -328.225 -609.017 -45.3714 237.428 PRESSAVG: 41042000 47.132 4.44448 -2.72122 4.44448 -9.87826 10.6998 -2.72122 10.6998 -4.5845 GPRESSAVG: 41042000 45.9853 3.83032 -1.73955 5.62473 -9.77566 8.5875 -4.32555 10.7121 -5.15256 TIMING: 41042000 CPU: 21823.4, 0.00923658/step Wall: 21823.4, 0.00923658/step, 22.9837 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41042000 1873.6576 10419.5627 6795.2074 87.4012 -81349.8153 643.9134 0.0000 0.0000 24422.3776 -37107.6954 310.3628 -61530.0730 -36929.3177 311.6875 196.2646 210.2040 349090.1234 10.8898 10.3524 PRESSURE: 41042500 -453.209 -91.4452 -13.5022 -91.4452 -770.559 144.554 -13.5022 144.554 -563.983 GPRESSURE: 41042500 -515.472 20.5645 -168.645 -166.34 -715.485 120.083 -156.767 250.427 -584.341 PRESSAVG: 41042500 67.2493 -7.95149 -2.70967 -7.95149 -21.2885 -10.2134 -2.70967 -10.2134 -8.93685 GPRESSAVG: 41042500 65.8361 -8.97447 -4.50629 -9.66628 -21.1669 -12.8844 -1.72221 -7.53445 -8.5992 TIMING: 41042500 CPU: 21828, 0.00924877/step Wall: 21828, 0.00924877/step, 23.0127 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41042500 1924.7838 10341.2800 6774.7529 84.1723 -81146.1103 365.3563 0.0000 0.0000 24335.1707 -37320.5943 309.2545 -61655.7650 -37150.3024 310.1258 -595.9171 -605.0994 350474.5949 12.3413 12.0233 LDB: ============= START OF LOAD BALANCING ============== 21830.5 LDB: ============== END OF LOAD BALANCING =============== 21830.5 LDB: =============== DONE WITH MIGRATION ================ 21830.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21830.8 LDB: Largest compute 282 load 0.043278 is 13.2% of average load 0.328126 LDB: Average compute 0.011269 is 3.4% of average load 0.328126 LDB: TIME 21830.9 LOAD: AVG 0.328126 MAX 0.350536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21830.9 LOAD: AVG 0.328126 MAX 0.350536 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21830.9 LOAD: AVG 0.328126 MAX 0.345657 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21830.9 LDB: =============== DONE WITH MIGRATION ================ 21830.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41043000 -368.884 80.4502 79.6706 80.4502 258.715 -168.028 79.6706 -168.028 -296.16 GPRESSURE: 41043000 -290.178 128.639 -26.2233 163.222 308.887 -27.1223 47.3566 -30.2618 -372.151 PRESSAVG: 41043000 -1.11822 19.4535 -15.0793 19.4535 -17.221 -13.8454 -15.0793 -13.8454 -21.4863 GPRESSAVG: 41043000 0.985222 19.8472 -15.5771 18.8054 -17.5573 -15.1481 -16.4227 -14.1057 -21.6243 TIMING: 41043000 CPU: 21832.6, 0.00924028/step Wall: 21832.6, 0.00924028/step, 22.9903 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41043000 1908.1887 10435.8997 6793.2058 90.8144 -81652.1056 643.9886 0.0000 0.0000 24517.6574 -37262.3509 311.5736 -61780.0083 -37079.3575 309.5386 -135.4430 -117.8140 349598.1512 -13.2752 -12.7321 PRESSURE: 41043500 -170.353 -235.559 87.7455 -235.559 -329.856 171.002 87.7455 171.002 28.7477 GPRESSURE: 41043500 -171.892 -259.644 115.075 -270.574 -236.074 167.635 37.8548 116.967 -3.22998 PRESSAVG: 41043500 -15.6784 -31.2246 22.4448 -31.2246 -2.17076 6.86427 22.4448 6.86427 14.3939 GPRESSAVG: 41043500 -15.7668 -31.8286 22.3648 -31.2426 -1.2115 7.50177 23.6923 6.6417 12.2826 TIMING: 41043500 CPU: 21837.2, 0.00921634/step Wall: 21837.2, 0.00921634/step, 22.9295 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41043500 1880.9930 10431.2533 6876.2199 85.1931 -81580.5977 523.5710 0.0000 0.0000 24460.8541 -37322.5133 310.8517 -61783.3674 -37141.6179 310.0733 -157.1539 -137.0652 348418.0955 -1.1518 -1.5652 PRESSURE: 41044000 459.959 -255.17 290.593 -255.17 295.627 148.349 290.593 148.349 128.678 GPRESSURE: 41044000 445.937 -361.393 395.647 -210.718 294.296 41.7751 255.067 215.469 218.148 PRESSAVG: 41044000 36.7521 -11.1034 -7.17666 -11.1034 -14.0153 15.206 -7.17666 15.206 -10.3051 GPRESSAVG: 41044000 37.3137 -11.0147 -5.65991 -9.65348 -13.6768 13.8489 -8.26895 13.1228 -10.1659 TIMING: 41044000 CPU: 21841.9, 0.00925329/step Wall: 21841.9, 0.00925328/step, 23.0201 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41044000 1935.1795 10377.9499 6836.1175 73.4120 -81865.6862 765.9066 0.0000 0.0000 24125.1091 -37752.0116 306.5850 -61877.1207 -37580.7158 308.7129 294.7550 319.4603 349825.8635 4.1439 4.4904 LDB: ============= START OF LOAD BALANCING ============== 21845.3 LDB: ============== END OF LOAD BALANCING =============== 21845.3 LDB: =============== DONE WITH MIGRATION ================ 21845.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21845.6 LDB: Largest compute 1084 load 0.041816 is 12.7% of average load 0.328963 LDB: Average compute 0.011262 is 3.4% of average load 0.328963 LDB: TIME 21845.6 LOAD: AVG 0.328963 MAX 0.35495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21845.6 LOAD: AVG 0.328963 MAX 0.35495 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21845.6 LOAD: AVG 0.328963 MAX 0.346841 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21845.6 LDB: =============== DONE WITH MIGRATION ================ 21845.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41044500 188.502 146.202 274.262 146.202 124.745 -154.27 274.262 -154.27 -37.2247 GPRESSURE: 41044500 136.291 125.549 389.593 113.427 252.008 -394.909 204.135 -262.518 -22.4417 PRESSAVG: 41044500 54.0756 37.8755 14.7491 37.8755 -26.405 -8.62691 14.7491 -8.62691 -5.7835 GPRESSAVG: 41044500 55.4485 39.1423 14.1742 35.5328 -28.547 -8.85879 16.589 -7.98141 -5.4362 TIMING: 41044500 CPU: 21846.5, 0.009247/step Wall: 21846.5, 0.009247/step, 23.0032 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41044500 1941.7348 10459.4279 6856.3287 82.4751 -81678.3610 671.3186 0.0000 0.0000 24136.2480 -37530.8280 306.7266 -61667.0759 -37366.4013 307.9451 92.0077 121.9525 349028.8127 7.2957 7.1551 WRITING COORDINATES TO DCD FILE AT STEP 41045000 WRITING COORDINATES TO RESTART FILE AT STEP 41045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41045000 359.836 -145.86 65.1871 -145.86 -409.09 -13.045 65.1871 -13.045 -82.5648 GPRESSURE: 41045000 367.986 -129.337 125.493 -131.226 -199.675 -68.3792 72.3347 -101.711 -159.866 PRESSAVG: 41045000 60.2238 23.3826 69.2732 23.3826 -38.782 20.5642 69.2732 20.5642 13.2042 GPRESSAVG: 41045000 59.9034 22.5495 67.6882 23.9399 -40.1888 20.243 68.4526 18.174 13.2707 TIMING: 41045000 CPU: 21851.1, 0.00924971/step Wall: 21851.1, 0.00924971/step, 23.0087 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41045000 1928.1817 10398.9566 6827.5311 95.3445 -81600.0743 604.4959 0.0000 0.0000 24197.5544 -37548.0102 307.5057 -61745.5646 -37382.6578 308.5823 -43.9393 2.8149 348594.7879 11.5487 10.9951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41045000 PRESSURE: 41045500 77.5598 148.335 -57.2009 148.335 1.40173 244.726 -57.2009 244.726 -364.796 GPRESSURE: 41045500 261.547 168.821 28.7165 216.445 15.5526 173.109 -43.3246 175.891 -443.409 PRESSAVG: 41045500 17.3573 -8.52486 -24.7275 -8.52486 -14.4923 -65.4232 -24.7275 -65.4232 4.39417 GPRESSAVG: 41045500 17.4305 -10.1877 -24.6852 -8.43968 -13.833 -64.482 -26.2048 -63.8697 2.81642 TIMING: 41045500 CPU: 21855.7, 0.00924059/step Wall: 21855.7, 0.00924059/step, 22.9847 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41045500 1886.1356 10471.2743 6874.1246 90.7920 -81419.5340 460.3279 0.0000 0.0000 24205.7364 -37431.1434 307.6096 -61636.8798 -37261.0253 308.4451 -95.2781 -55.4362 349115.9661 2.4197 2.1380 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 216 load 0.040086 is 12.2% of average load 0.329200 LDB: Average compute 0.011273 is 3.4% of average load 0.329200 LDB: TIME 21860.4 LOAD: AVG 0.3292 MAX 0.353269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21860.4 LOAD: AVG 0.3292 MAX 0.353269 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21860.4 LOAD: AVG 0.3292 MAX 0.347058 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21860.4 LDB: =============== DONE WITH MIGRATION ================ 21860.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41046000 -541.142 189.629 360.911 189.629 -99.0497 -109.905 360.911 -109.905 -211.603 GPRESSURE: 41046000 -398.298 237.139 259.932 286.938 -69.742 0.33374 234.355 -120.93 -282.502 PRESSAVG: 41046000 19.7179 -23.3064 -12.972 -23.3064 -32.5303 6.81256 -12.972 6.81256 25.8578 GPRESSAVG: 41046000 18.4896 -23.5529 -12.938 -22.493 -34.1287 6.58032 -12.6188 5.69537 27.1596 TIMING: 41046000 CPU: 21860.3, 0.00920971/step Wall: 21860.3, 0.00920971/step, 22.9066 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41046000 1890.0493 10491.9392 6839.9825 98.4321 -81409.6455 445.5767 0.0000 0.0000 24219.6383 -37424.0274 307.7863 -61643.6657 -37241.7878 308.1789 -283.9317 -250.1808 349589.7579 4.3485 3.8402 PRESSURE: 41046500 -130.861 93.5543 168.503 93.5543 109.393 7.68549 168.503 7.68549 -148.1 GPRESSURE: 41046500 -29.7774 94.3114 103.498 -5.48635 109.277 89.6603 -37.9052 170.113 -174.643 PRESSAVG: 41046500 74.6108 6.62877 -47.8832 6.62877 -87.8496 25.2215 -47.8832 25.2215 -7.70716 GPRESSAVG: 41046500 73.0198 6.86876 -48.5376 4.17587 -88.2236 24.4206 -48.1329 26.2892 -6.81267 TIMING: 41046500 CPU: 21865, 0.00925778/step Wall: 21865, 0.00925778/step, 23.0249 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41046500 1898.6524 10431.0094 6798.8984 88.4026 -81444.5785 554.3998 0.0000 0.0000 24282.3652 -37390.8507 308.5835 -61673.2159 -37212.5813 308.8181 -56.5225 -31.7146 349840.1533 -6.9820 -7.3388 PRESSURE: 41047000 -106.519 -186.173 -45.7528 -186.173 -309.736 -37.0389 -45.7528 -37.0389 -134.628 GPRESSURE: 41047000 -171.873 -91.7446 -136.112 -250.027 -214.217 68.5465 108.212 -119.852 -91.7116 PRESSAVG: 41047000 36.4664 -24.5676 10.8376 -24.5676 -45.7462 -20.7437 10.8376 -20.7437 -16.557 GPRESSAVG: 41047000 34.7029 -25.0531 11.9731 -21.5392 -45.5027 -20.0906 10.3182 -22.0784 -15.838 TIMING: 41047000 CPU: 21869.6, 0.00922107/step Wall: 21869.6, 0.00922107/step, 22.9323 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41047000 1883.7055 10370.7734 6777.9232 108.3086 -81316.5686 556.3412 0.0000 0.0000 24320.3796 -37299.1371 309.0665 -61619.5168 -37116.4139 309.8563 -183.6277 -159.2672 350832.5620 -8.6123 -8.8793 LDB: ============= START OF LOAD BALANCING ============== 21874.8 LDB: ============== END OF LOAD BALANCING =============== 21874.8 LDB: =============== DONE WITH MIGRATION ================ 21874.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21875.2 LDB: Largest compute 3084 load 0.041935 is 12.7% of average load 0.329824 LDB: Average compute 0.011263 is 3.4% of average load 0.329824 LDB: TIME 21875.2 LOAD: AVG 0.329824 MAX 0.349329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21875.2 LOAD: AVG 0.329824 MAX 0.349329 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21875.2 LOAD: AVG 0.329824 MAX 0.346755 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21875.2 LDB: =============== DONE WITH MIGRATION ================ 21875.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41047500 -241.028 295.476 -212.815 295.476 504.727 -210.883 -212.815 -210.883 -85.7417 GPRESSURE: 41047500 -179.028 175.85 -99.5265 -48.0252 570.506 -35.65 10.1485 -234.473 -192.41 PRESSAVG: 41047500 23.063 -32.4011 20.5917 -32.4011 -2.73735 51.6927 20.5917 51.6927 6.22667 GPRESSAVG: 41047500 21.6135 -31.5304 19.6381 -35.5466 -1.92863 51.3065 22.4846 51.6583 7.66439 TIMING: 41047500 CPU: 21874.2, 0.00920283/step Wall: 21874.2, 0.00920283/step, 22.8857 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41047500 1893.0165 10523.5038 6785.6755 90.4729 -81555.3683 755.8039 0.0000 0.0000 24252.2855 -37254.6103 308.2012 -61506.8958 -37081.5423 309.6236 59.3191 66.3559 348054.1215 8.8508 9.1164 PRESSURE: 41048000 175.854 -308.48 127.997 -308.48 24.0991 -140.899 127.997 -140.899 -292.807 GPRESSURE: 41048000 53.027 -236.736 24.4045 -259.63 103.116 -253.85 271.924 -138.502 -201.232 PRESSAVG: 41048000 -2.37572 -7.58942 -45.0588 -7.58942 22.4778 53.0356 -45.0588 53.0356 11.6587 GPRESSAVG: 41048000 -2.64706 -9.44493 -45.5644 -5.7989 22.6693 54.635 -42.8659 52.2167 11.4399 TIMING: 41048000 CPU: 21878.8, 0.00924523/step Wall: 21878.8, 0.00924523/step, 22.9898 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41048000 1991.1833 10404.9732 6759.4579 85.9605 -81635.0273 694.3854 0.0000 0.0000 24328.6203 -37370.4467 309.1713 -61699.0670 -37206.6904 309.3817 -30.9513 -15.0294 349592.3400 10.5869 10.4874 PRESSURE: 41048500 -517.133 0.742099 -276.451 0.742098 -81.6138 122.093 -276.451 122.093 -150.529 GPRESSURE: 41048500 -379.174 -166.167 -313.021 -6.86744 -172.083 -10.3547 -264.632 88.1226 -148.607 PRESSAVG: 41048500 53.3063 -23.8528 3.08155 -23.8528 -28.1429 32.6602 3.08155 32.6602 -20.5555 GPRESSAVG: 41048500 52.924 -24.0235 3.74889 -26.1234 -28.7493 31.2222 3.28594 34.992 -21.7625 TIMING: 41048500 CPU: 21883.4, 0.0092467/step Wall: 21883.4, 0.0092467/step, 22.9922 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41048500 1937.4477 10514.4922 6833.6625 86.1176 -81762.1276 680.5312 0.0000 0.0000 24401.3538 -37308.5226 310.0956 -61709.8764 -37133.7549 309.8565 -249.7587 -233.2882 349690.2516 1.5359 0.8041 LDB: ============= START OF LOAD BALANCING ============== 21889.7 LDB: ============== END OF LOAD BALANCING =============== 21889.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21889.7 LDB: ============= START OF LOAD BALANCING ============== 21890.1 LDB: Largest compute 238 load 0.040822 is 12.4% of average load 0.330109 LDB: Average compute 0.011274 is 3.4% of average load 0.330109 LDB: TIME 21890.1 LOAD: AVG 0.330109 MAX 0.361911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21890.1 LOAD: AVG 0.330109 MAX 0.361911 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21890.1 LOAD: AVG 0.330109 MAX 0.347877 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21890.1 LDB: =============== DONE WITH MIGRATION ================ 21890.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41049000 -79.1478 54.2189 61.9717 54.2189 -196.217 -552.786 61.9717 -552.786 -277.421 GPRESSURE: 41049000 -132.851 161.17 91.689 -33.1848 -105.065 -483.017 103.027 -476.049 -246.603 PRESSAVG: 41049000 21.304 -27.8172 -26.3924 -27.8172 -22.0743 34.1774 -26.3924 34.1774 -11.6271 GPRESSAVG: 41049000 21.769 -27.5267 -26.7131 -28.3066 -22.4414 35.8549 -26.7043 34.2403 -12.7966 TIMING: 41049000 CPU: 21888.2, 0.00946386/step Wall: 21888.2, 0.00946386/step, 23.5308 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41049000 1948.2794 10477.7236 6830.9935 90.4308 -81537.7665 665.7537 0.0000 0.0000 24221.0259 -37303.5596 307.8039 -61524.5855 -37129.8527 309.2143 -184.2617 -161.5061 350787.4098 -4.1325 -4.4897 PRESSURE: 41049500 -176.822 98.1117 -160.167 98.1117 -580.485 3.52096 -160.167 3.52096 236.727 GPRESSURE: 41049500 -281.427 -80.6237 -289.798 80.9206 -298.502 89.6059 -54.9406 -60.5659 117.566 PRESSAVG: 41049500 -21.028 -97.4919 -13.8199 -97.4919 3.02725 -30.8071 -13.8199 -30.8071 23.6097 GPRESSAVG: 41049500 -22.42 -99.0585 -12.4063 -98.3928 3.84657 -32.0617 -11.0553 -28.294 23.8489 TIMING: 41049500 CPU: 21892.8, 0.00919824/step Wall: 21892.8, 0.00919824/step, 22.8691 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41049500 1923.7721 10426.9384 6772.8670 93.2726 -81464.9397 544.6039 0.0000 0.0000 24539.2855 -37164.2001 311.8484 -61703.4855 -36985.8422 309.3342 -173.5266 -154.1209 351386.5572 1.8696 1.7585 WRITING COORDINATES TO DCD FILE AT STEP 41050000 WRITING COORDINATES TO RESTART FILE AT STEP 41050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41050000 94.7945 571.08 303.408 571.08 227.536 -385.043 303.408 -385.043 620.361 GPRESSURE: 41050000 116.999 397.157 424.526 560.102 375.358 -355.137 139.308 -370.528 499.826 PRESSAVG: 41050000 10.145 -3.53658 13.9985 -3.53658 1.68371 23.3728 13.9985 23.3728 22.7521 GPRESSAVG: 41050000 10.4789 -2.00721 15.2035 -3.13376 1.28738 21.3636 13.0646 23.3067 23.3822 TIMING: 41050000 CPU: 21897.4, 0.00924152/step Wall: 21897.4, 0.00924152/step, 22.9754 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41050000 1916.1398 10440.7104 6784.3695 91.2514 -81864.4086 710.9421 0.0000 0.0000 24388.0005 -37532.9951 309.9259 -61920.9955 -37354.8302 310.0517 314.2305 330.7276 347942.6775 11.5269 11.7162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41050000 PRESSURE: 41050500 121.776 6.41497 -303.361 6.41497 164.975 36.1551 -303.361 36.1551 318.732 GPRESSURE: 41050500 254.522 166.221 -326.808 113.577 186.866 -66.4385 -149.834 214.444 253.597 PRESSAVG: 41050500 30.723 -2.09049 -7.989 -2.09049 19.4872 18.4957 -7.989 18.4957 16.2877 GPRESSAVG: 41050500 31.3614 -3.06762 -7.26275 -3.07238 17.7326 19.1691 -6.55981 18.3142 16.9841 TIMING: 41050500 CPU: 21902, 0.00922009/step Wall: 21902, 0.0092201/step, 22.9209 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41050500 1965.5022 10426.0156 6803.4116 92.3469 -82031.7224 816.3222 0.0000 0.0000 24001.6112 -37926.5126 305.0156 -61928.1238 -37750.2498 307.9568 201.8278 231.6616 348841.8988 22.1659 22.0260 LDB: ============= START OF LOAD BALANCING ============== 21904.5 LDB: ============== END OF LOAD BALANCING =============== 21904.5 LDB: =============== DONE WITH MIGRATION ================ 21904.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21904.8 LDB: Largest compute 832 load 0.040718 is 12.3% of average load 0.329774 LDB: Average compute 0.011275 is 3.4% of average load 0.329774 LDB: TIME 21904.8 LOAD: AVG 0.329774 MAX 0.356525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21904.8 LOAD: AVG 0.329774 MAX 0.356525 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21904.8 LOAD: AVG 0.329774 MAX 0.347435 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21904.8 LDB: =============== DONE WITH MIGRATION ================ 21904.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41051000 316.438 147.116 -400.122 147.116 341.511 -188.636 -400.122 -188.636 55.1159 GPRESSURE: 41051000 331.991 59.7722 -272.956 248.723 324.62 -284.617 -468.065 -54.2155 71.4086 PRESSAVG: 41051000 -16.5841 -28.5185 -88.4239 -28.5185 -22.4326 26.0855 -88.4239 26.0855 6.81252 GPRESSAVG: 41051000 -16.9722 -26.8245 -89.5114 -27.7839 -23.2183 24.8447 -87.5642 26.6913 5.87646 TIMING: 41051000 CPU: 21906.6, 0.00925043/step Wall: 21906.6, 0.00925043/step, 22.995 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41051000 1859.0230 10503.3398 6875.9061 91.2748 -81829.1415 688.9635 0.0000 0.0000 24450.6202 -37360.0141 310.7217 -61810.6343 -37188.0330 307.5457 237.6881 242.6732 349528.3155 -10.7348 -11.4380 PRESSURE: 41051500 -94.858 72.9409 -259.775 72.9409 -192.532 -51.0258 -259.775 -51.0258 142.198 GPRESSURE: 41051500 -16.763 -126.883 -300.182 169.69 -160.867 8.87978 -284.748 -255.173 61.1809 PRESSAVG: 41051500 40.0876 35.4027 -40.9212 35.4027 -45.1423 36.0578 -40.9212 36.0578 -12.7625 GPRESSAVG: 41051500 37.9892 34.0115 -40.2491 35.4644 -44.7439 37.7297 -40.4896 35.0489 -10.8102 TIMING: 41051500 CPU: 21911.3, 0.00932446/step Wall: 21911.3, 0.00932446/step, 23.1778 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41051500 1927.9499 10532.2579 6901.1117 85.9831 -81338.9168 409.3065 0.0000 0.0000 24245.9054 -37236.4024 308.1201 -61482.3078 -37054.6269 308.9174 -48.3975 -38.8165 349563.1971 -5.9391 -5.8550 PRESSURE: 41052000 169.475 -278.738 -165.764 -278.738 -381.606 34.5739 -165.764 34.5739 553.011 GPRESSURE: 41052000 162.16 -297.902 -115.287 -24.7884 -325.034 145.487 -125.493 164.643 529.439 PRESSAVG: 41052000 61.1801 -28.3857 -13.5891 -28.3857 -53.2261 20.7089 -13.5891 20.7089 12.4641 GPRESSAVG: 41052000 62.1743 -27.5326 -15.1883 -28.1238 -52.868 18.7904 -13.4028 18.825 11.6227 TIMING: 41052000 CPU: 21915.9, 0.0093168/step Wall: 21915.9, 0.0093168/step, 23.1574 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41052000 1844.0016 10521.3785 6880.0593 93.2462 -81500.2370 658.1310 0.0000 0.0000 24560.1502 -36943.2702 312.1136 -61503.4204 -36771.7255 311.1103 113.6267 122.1881 350039.3294 6.8060 6.9763 LDB: ============= START OF LOAD BALANCING ============== 21919.3 LDB: ============== END OF LOAD BALANCING =============== 21919.3 LDB: =============== DONE WITH MIGRATION ================ 21919.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21919.7 LDB: Largest compute 216 load 0.041327 is 12.6% of average load 0.328727 LDB: Average compute 0.011234 is 3.4% of average load 0.328727 LDB: TIME 21919.7 LOAD: AVG 0.328727 MAX 0.363164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21919.7 LOAD: AVG 0.328727 MAX 0.363164 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21919.7 LOAD: AVG 0.328727 MAX 0.346563 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21919.7 LDB: =============== DONE WITH MIGRATION ================ 21919.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41052500 555.486 -28.7889 186.364 -28.7889 361.734 -246.838 186.364 -246.838 30.0424 GPRESSURE: 41052500 482.373 106.52 252.446 44.8597 339.876 -270.809 35.8657 -37.8938 181.952 PRESSAVG: 41052500 108.048 -53.6592 -11.5512 -53.6592 -65.7608 8.85151 -11.5512 8.85151 -7.60697 GPRESSAVG: 41052500 105.884 -51.2708 -9.27132 -55.7907 -64.3212 8.08838 -12.4763 9.06586 -6.96226 TIMING: 41052500 CPU: 21920.6, 0.00927755/step Wall: 21920.6, 0.00927755/step, 23.0586 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41052500 1932.0153 10454.2048 6834.9882 98.7719 -81723.8297 824.9269 0.0000 0.0000 24370.9054 -37208.0171 309.7086 -61578.9225 -37042.7025 310.7631 315.7541 334.7337 351000.9000 11.5602 11.5336 PRESSURE: 41053000 -176.452 276.94 243.085 276.94 -326.566 -309.001 243.085 -309.001 121.755 GPRESSURE: 41053000 -165.592 270.08 195.814 233.784 -340.514 -245.818 388.196 -383.228 112.428 PRESSAVG: 41053000 46.6365 45.0446 -55.898 45.0446 -78.2168 -29.2029 -55.898 -29.2029 34.9805 GPRESSAVG: 41053000 46.6062 44.1373 -55.1344 44.0637 -78.2855 -29.844 -54.9521 -30.6904 35.5634 TIMING: 41053000 CPU: 21925.2, 0.00920459/step Wall: 21925.2, 0.00920459/step, 22.876 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41053000 1911.7606 10404.5844 6837.4290 97.6254 -81317.7094 526.4802 0.0000 0.0000 24466.4219 -37073.4081 310.9225 -61539.8299 -36898.2697 309.7497 -127.0875 -131.2258 350183.3507 1.1334 1.2947 PRESSURE: 41053500 502.487 246.668 73.4203 246.668 446.051 -291.883 73.4203 -291.883 481.308 GPRESSURE: 41053500 391.606 145.001 14.9728 226.086 507.942 -402.81 -29.1949 -187.141 536.203 PRESSAVG: 41053500 20.4694 -4.09261 -8.86817 -4.09261 12.7988 10.9885 -8.86817 10.9885 7.96593 GPRESSAVG: 41053500 20.3428 -2.57826 -8.34125 -5.22219 13.0071 12.7406 -12.0754 10.8304 7.58975 TIMING: 41053500 CPU: 21929.8, 0.00923895/step Wall: 21929.8, 0.00923895/step, 22.9601 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41053500 1890.2973 10530.0870 6770.5610 80.7788 -81546.9216 730.8529 0.0000 0.0000 24578.8263 -36965.5183 312.3509 -61544.3446 -36789.5629 311.4578 476.6153 478.5837 349517.4254 13.7447 13.6465 LDB: ============= START OF LOAD BALANCING ============== 21934.1 LDB: ============== END OF LOAD BALANCING =============== 21934.1 LDB: =============== DONE WITH MIGRATION ================ 21934.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21934.5 LDB: Largest compute 282 load 0.042156 is 12.8% of average load 0.328320 LDB: Average compute 0.011219 is 3.4% of average load 0.328320 LDB: TIME 21934.5 LOAD: AVG 0.32832 MAX 0.353053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21934.5 LOAD: AVG 0.32832 MAX 0.353053 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21934.5 LOAD: AVG 0.32832 MAX 0.345991 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21934.5 LDB: =============== DONE WITH MIGRATION ================ 21934.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41054000 470.672 66.1634 301.944 66.1634 -69.2997 78.1742 301.944 78.1742 293.946 GPRESSURE: 41054000 707.924 21.0555 121.41 90.4251 -194.335 -11.1501 120.469 47.3473 293.556 PRESSAVG: 41054000 -6.45085 -7.97105 -1.51925 -7.97105 -6.61417 2.47869 -1.51925 2.47869 -2.66856 GPRESSAVG: 41054000 -7.55541 -9.27665 -1.03296 -8.24426 -6.40689 2.05574 -1.9563 3.03058 -0.380658 TIMING: 41054000 CPU: 21934.5, 0.00932617/step Wall: 21934.5, 0.00932617/step, 23.1755 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41054000 1890.1511 10459.0649 6845.0903 99.3782 -81324.2406 593.2257 0.0000 0.0000 24492.2451 -36945.0853 311.2506 -61437.3304 -36765.6663 311.1666 231.7728 269.0484 351069.4244 -5.2445 -4.7810 PRESSURE: 41054500 583.982 -545.443 458.463 -545.443 92.7078 93.3142 458.463 93.3142 88.3555 GPRESSURE: 41054500 613.896 -533.016 422.07 -315.175 106.689 73.1405 383.509 -11.8009 58.534 PRESSAVG: 41054500 38.887 -61.0529 9.00775 -61.0529 -70.9541 -57.059 9.00775 -57.059 6.15751 GPRESSAVG: 41054500 39.8515 -59.6583 8.98855 -61.6866 -71.8383 -55.8439 10.1788 -57.3291 4.11585 TIMING: 41054500 CPU: 21939.1, 0.00924298/step Wall: 21939.1, 0.00924298/step, 22.9675 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41054500 1884.1867 10456.0554 6874.7699 96.5088 -81487.9825 551.3143 0.0000 0.0000 24673.4241 -36951.7233 313.5531 -61625.1474 -36761.9833 311.3590 255.0153 259.7065 349710.9323 -8.6365 -9.2903 WRITING COORDINATES TO DCD FILE AT STEP 41055000 WRITING COORDINATES TO RESTART FILE AT STEP 41055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41055000 171.123 -207.894 -66.9955 -207.894 335.086 1.36292 -66.9955 1.36292 230.09 GPRESSURE: 41055000 184.12 -344.202 28.8422 -338.407 343.553 -41.2451 -5.84691 -248.969 207.383 PRESSAVG: 41055000 17.2803 -8.21562 42.1306 -8.21562 -27.63 24.8198 42.1306 24.8198 19.4066 GPRESSAVG: 41055000 15.3501 -10.8133 45.3959 -7.63402 -26.4152 25.5828 40.4526 23.4699 22.4645 TIMING: 41055000 CPU: 21943.7, 0.00926098/step Wall: 21943.7, 0.00926098/step, 23.011 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41055000 1937.2968 10536.4959 6825.5249 91.5016 -81565.9100 664.8599 0.0000 0.0000 24564.7210 -36945.5099 312.1717 -61510.2309 -36773.5715 310.9106 245.4331 245.0187 348056.0179 3.0190 3.7998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41055000 LDB: ============= START OF LOAD BALANCING ============== 21948.9 LDB: ============== END OF LOAD BALANCING =============== 21948.9 LDB: =============== DONE WITH MIGRATION ================ 21948.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21949.3 LDB: Largest compute 1118 load 0.040830 is 12.4% of average load 0.329335 LDB: Average compute 0.011239 is 3.4% of average load 0.329335 LDB: TIME 21949.3 LOAD: AVG 0.329335 MAX 0.355308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21949.3 LOAD: AVG 0.329335 MAX 0.355308 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21949.3 LOAD: AVG 0.329335 MAX 0.346762 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21949.3 LDB: =============== DONE WITH MIGRATION ================ 21949.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41055500 1.54761 -148.695 108.587 -148.695 -144.675 -206.942 108.587 -206.942 -132.946 GPRESSURE: 41055500 50.14 -197.579 113.759 -57.8133 -110.994 -179.61 -102.64 -193.366 -94.6729 PRESSAVG: 41055500 15.648 -57.8365 -0.137314 -57.8365 -64.5304 -8.12686 -0.137314 -8.12686 23.4551 GPRESSAVG: 41055500 15.7976 -58.1297 -1.02965 -56.9508 -63.913 -9.58097 -1.56103 -8.47875 22.6683 TIMING: 41055500 CPU: 21948.3, 0.00924111/step Wall: 21948.3, 0.00924111/step, 22.9603 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41055500 1880.9971 10482.5503 6832.1611 89.3862 -81589.6648 714.5092 0.0000 0.0000 24387.1544 -37202.9066 309.9151 -61590.0610 -37032.0160 311.4785 -92.0246 -51.8422 349472.7076 -8.4758 -8.4823 PRESSURE: 41056000 -367.457 -106.986 -64.7155 -106.986 -125.845 -352.501 -64.7155 -352.501 -113.749 GPRESSURE: 41056000 -305.134 -215.917 86.9936 -121.058 -74.4056 -353.5 -67.8302 -207.969 -124.007 PRESSAVG: 41056000 5.56653 -32.2923 30.832 -32.2923 -42.0207 60.1895 30.832 60.1895 -0.352298 GPRESSAVG: 41056000 5.06935 -32.0672 31.6249 -32.6372 -41.5615 58.4573 32.8027 61.8717 -0.317703 TIMING: 41056000 CPU: 21952.9, 0.00921473/step Wall: 21952.9, 0.00921473/step, 22.8935 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41056000 1933.6141 10370.8641 6842.7536 102.2751 -81689.3788 720.3983 0.0000 0.0000 24637.5981 -37081.8755 313.0978 -61719.4735 -36907.8354 310.4902 -202.3503 -167.8488 349149.2920 -12.2688 -12.2699 PRESSURE: 41056500 312.719 -367.476 -189.43 -367.476 654.482 -12.4876 -189.43 -12.4876 11.2575 GPRESSURE: 41056500 414.564 -368.949 -227.233 -285.138 615.474 -10.9897 -209.811 -93.1571 22.9876 PRESSAVG: 41056500 2.2066 55.3149 -36.2543 55.3149 -1.82637 -11.8868 -36.2543 -11.8868 -11.0202 GPRESSAVG: 41056500 1.13285 55.6753 -38.4149 56.8151 -2.45214 -12.5681 -36.6472 -10.6415 -11.207 TIMING: 41056500 CPU: 21957.6, 0.009289/step Wall: 21957.6, 0.009289/step, 23.0767 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41056500 1863.5040 10418.5874 6833.6908 96.5756 -81486.4711 682.5007 0.0000 0.0000 24523.9832 -37067.6293 311.6540 -61591.6125 -36886.9691 310.2228 326.1530 351.0087 349696.7117 -3.5467 -4.1754 LDB: ============= START OF LOAD BALANCING ============== 21963.8 LDB: ============== END OF LOAD BALANCING =============== 21963.8 LDB: =============== DONE WITH MIGRATION ================ 21963.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21964.1 LDB: Largest compute 3084 load 0.041564 is 12.6% of average load 0.330368 LDB: Average compute 0.011282 is 3.4% of average load 0.330368 LDB: TIME 21964.1 LOAD: AVG 0.330368 MAX 0.358247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21964.1 LOAD: AVG 0.330368 MAX 0.358247 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21964.1 LOAD: AVG 0.330368 MAX 0.347909 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21964.1 LDB: =============== DONE WITH MIGRATION ================ 21964.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41057000 180.644 -109.613 -290.522 -109.613 1028.02 -91.2354 -290.522 -91.2354 725.607 GPRESSURE: 41057000 255.881 -94.7301 -173.114 0.707982 1069.99 -50.6205 -400.748 -41.0955 683.957 PRESSAVG: 41057000 -43.0543 -71.4527 -41.7981 -71.4527 0.120406 17.0643 -41.7981 17.0643 -24.0008 GPRESSAVG: 41057000 -42.5269 -70.6256 -41.281 -70.6738 -1.87532 16.5721 -42.539 17.3701 -23.9381 TIMING: 41057000 CPU: 21962.2, 0.00931151/step Wall: 21962.2, 0.00931151/step, 23.1313 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41057000 1951.2846 10391.0706 6896.9672 85.2955 -81725.7909 854.0440 0.0000 0.0000 24508.1854 -37038.9435 311.4532 -61547.1290 -36863.7723 310.7231 644.7574 669.9424 348902.8014 -22.3116 -22.7801 PRESSURE: 41057500 250.932 217.36 -98.1678 217.36 -177.858 27.8209 -98.1678 27.8209 477.973 GPRESSURE: 41057500 189.415 110.698 29.0172 271.05 -170.138 144.378 -64.2034 38.9951 614.784 PRESSAVG: 41057500 28.7698 -13.23 -36.7979 -13.23 23.1284 37.0887 -36.7979 37.0887 -11.1798 GPRESSAVG: 41057500 27.9491 -13.0171 -37.9819 -11.8109 22.205 36.7159 -37.901 36.6978 -10.8255 TIMING: 41057500 CPU: 21966.9, 0.00928149/step Wall: 21966.9, 0.00928149/step, 23.0555 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41057500 1900.2710 10347.3329 6865.5226 87.7806 -81406.1852 724.1837 0.0000 0.0000 24447.1460 -37033.9484 310.6775 -61481.0944 -36854.3958 310.5396 183.6823 211.3535 351534.6714 13.5728 13.1095 PRESSURE: 41058000 -1.52274 -18.3122 -277.707 -18.3122 -244.784 380.198 -277.707 380.198 -370.506 GPRESSURE: 41058000 -54.9493 -111.627 -132.052 -57.2252 -186.528 293.638 -223.832 453.473 -325.254 PRESSAVG: 41058000 43.1492 52.1742 37.8701 52.1742 -54.466 -28.1756 37.8701 -28.1756 24.7957 GPRESSAVG: 41058000 42.7749 50.2423 40.0442 51.919 -53.9613 -28.3275 35.3408 -27.766 23.7745 TIMING: 41058000 CPU: 21971.5, 0.00929816/step Wall: 21971.5, 0.00929816/step, 23.0956 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41058000 1876.4816 10407.7722 6831.3678 85.8018 -81220.5776 428.6969 0.0000 0.0000 24478.3476 -37112.1097 311.0740 -61590.4573 -36929.1027 309.9128 -205.6043 -188.9105 350315.5618 4.4930 4.1960 PRESSURE: 41058500 -52.9225 -184.31 -71.3164 -184.31 255.263 183.572 -71.3164 183.572 101.086 GPRESSURE: 41058500 88.6432 -252.307 -119.771 55.054 214.396 133.155 7.40678 177.336 24.3863 PRESSAVG: 41058500 25.4543 -30.1082 15.3844 -30.1082 1.57645 -11.2998 15.3844 -11.2998 22.599 GPRESSAVG: 41058500 26.1761 -28.8077 14.2806 -28.7788 0.116378 -11.4085 14.3147 -12.0919 23.3825 TIMING: 41058500 CPU: 21976.2, 0.00925094/step Wall: 21976.2, 0.00925094/step, 22.977 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41058500 1883.7748 10321.1384 6802.6169 84.8202 -81600.0442 791.0164 0.0000 0.0000 24545.8606 -37170.8169 311.9320 -61716.6775 -36976.0604 310.1751 101.1422 109.1420 349958.9734 16.5433 16.5583 LDB: ============= START OF LOAD BALANCING ============== 21978.6 LDB: ============== END OF LOAD BALANCING =============== 21978.6 LDB: =============== DONE WITH MIGRATION ================ 21978.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21979 LDB: Largest compute 1272 load 0.041080 is 12.5% of average load 0.328052 LDB: Average compute 0.011219 is 3.4% of average load 0.328052 LDB: TIME 21979 LOAD: AVG 0.328052 MAX 0.358037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21979 LOAD: AVG 0.328052 MAX 0.358037 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21979 LOAD: AVG 0.328052 MAX 0.345872 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21979 LDB: =============== DONE WITH MIGRATION ================ 21979 Info: useSync: 1 useProxySync: 0 PRESSURE: 41059000 452.03 -19.466 122.39 -19.466 -29.3219 -10.8186 122.39 -10.8186 -152.079 GPRESSURE: 41059000 515.128 -69.3973 148.614 -84.3865 -102.12 -77.6727 21.8459 -93.4102 -78.9699 PRESSAVG: 41059000 -7.33188 -55.1667 -7.7266 -55.1667 -28.6465 21.6642 -7.7266 21.6642 1.30252 GPRESSAVG: 41059000 -6.4664 -55.1483 -8.31055 -52.3603 -28.6077 20.842 -6.61521 22.1401 2.82826 TIMING: 41059000 CPU: 21980.8, 0.00928537/step Wall: 21980.8, 0.00928537/step, 23.0612 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41059000 1889.3123 10421.9015 6851.9679 87.2618 -80932.2066 391.7981 0.0000 0.0000 24440.6303 -36849.3346 310.5947 -61289.9649 -36675.5998 310.3916 90.2096 111.3458 349469.6816 -11.5586 -10.7486 PRESSURE: 41059500 605.282 122.216 365.885 122.216 210.713 279.484 365.885 279.484 363.037 GPRESSURE: 41059500 603.118 18.3534 322.334 193.235 343.853 99.7549 188.937 194.126 194.588 PRESSAVG: 41059500 30.7078 -24.8074 -5.5871 -24.8074 -2.18775 -25.2622 -5.5871 -25.2622 23.3647 GPRESSAVG: 41059500 29.3509 -25.3174 -3.83607 -25.6646 -1.96783 -26.2444 -5.91492 -24.9729 23.9862 TIMING: 41059500 CPU: 21985.5, 0.00931852/step Wall: 21985.5, 0.00931852/step, 23.1423 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41059500 1864.6862 10515.9417 6760.0756 91.6983 -81475.2783 739.3588 0.0000 0.0000 24569.7924 -36933.7253 312.2361 -61503.5176 -36764.0712 310.7311 393.0105 380.5199 350062.4942 17.2949 17.1231 WRITING COORDINATES TO DCD FILE AT STEP 41060000 WRITING COORDINATES TO RESTART FILE AT STEP 41060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41060000 -157.765 190.576 168.103 190.576 154.089 -25.2668 168.103 -25.2668 -471.425 GPRESSURE: 41060000 -120.133 99.8702 183.569 203.398 99.6414 -55.0621 103.142 -144.287 -396.49 PRESSAVG: 41060000 15.412 -32.4488 -20.4565 -32.4488 -7.91573 -14.571 -20.4565 -14.571 21.8864 GPRESSAVG: 41060000 14.8721 -32.2062 -22.0978 -33.0394 -7.93362 -13.4709 -20.6442 -15.6179 21.2046 TIMING: 41060000 CPU: 21990.1, 0.00930269/step Wall: 21990.1, 0.00930269/step, 23.1017 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41060000 1915.4869 10539.1529 6827.3321 82.1882 -81121.2906 636.9612 0.0000 0.0000 24318.6708 -36801.4985 309.0448 -61120.1693 -36618.8075 311.6045 -158.3672 -138.9940 350774.9086 9.7942 9.3810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41060000 LDB: ============= START OF LOAD BALANCING ============== 21993.5 LDB: ============== END OF LOAD BALANCING =============== 21993.5 LDB: =============== DONE WITH MIGRATION ================ 21993.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21993.9 LDB: Largest compute 1404 load 0.040792 is 12.4% of average load 0.328088 LDB: Average compute 0.011240 is 3.4% of average load 0.328088 LDB: TIME 21993.9 LOAD: AVG 0.328088 MAX 0.361247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 21993.9 LOAD: AVG 0.328088 MAX 0.361247 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 21993.9 LOAD: AVG 0.328088 MAX 0.345385 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 21993.9 LDB: =============== DONE WITH MIGRATION ================ 21993.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41060500 58.2287 224.097 104.95 224.097 -26.5229 -42.1476 104.95 -42.1476 -330.4 GPRESSURE: 41060500 -66.621 304.463 -31.8341 5.2347 56.1592 -91.582 -33.9634 40.6571 -284.332 PRESSAVG: 41060500 6.31827 -34.7238 47.944 -34.7238 -1.00454 31.0793 47.944 31.0793 -13.213 GPRESSAVG: 41060500 6.67571 -34.1659 48.5965 -36.9919 -1.49038 31.1517 47.0203 32.3973 -12.0551 TIMING: 41060500 CPU: 21994.8, 0.00928356/step Wall: 21994.8, 0.00928356/step, 23.0529 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41060500 1862.7388 10395.3335 6844.2558 85.8539 -81109.7729 491.8647 0.0000 0.0000 24608.9405 -36820.7858 312.7336 -61429.7263 -36635.6696 311.1883 -99.5647 -98.2647 350475.4073 -2.6331 -2.2899 PRESSURE: 41061000 -24.5302 -328.372 -19.3863 -328.372 -456.909 77.9044 -19.3863 77.9044 117.656 GPRESSURE: 41061000 -119.4 -488.164 22.4169 -321.214 -409.987 220.678 -3.45435 258.265 195.426 PRESSAVG: 41061000 -62.7405 -53.2716 58.0722 -53.2716 40.727 17.0551 58.0722 17.0551 -9.82817 GPRESSAVG: 41061000 -64.7401 -54.4498 57.9904 -50.9521 42.1713 18.9751 58.62 18.6041 -9.56244 TIMING: 41061000 CPU: 21999.4, 0.0092537/step Wall: 21999.4, 0.0092537/step, 22.9775 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41061000 1940.3530 10355.5524 6808.1159 84.0540 -81146.5651 455.9667 0.0000 0.0000 24518.1661 -36984.3567 311.5800 -61502.5229 -36810.0833 311.2139 -121.2611 -111.3204 350480.6963 -10.6139 -10.7104 PRESSURE: 41061500 -47.5642 28.8797 -43.7462 28.8797 296.581 52.5143 -43.7462 52.5143 -186.363 GPRESSURE: 41061500 38.2373 -34.5465 -181.328 -263.767 206.592 -87.7759 -11.8279 106.044 -130.709 PRESSAVG: 41061500 -63.6547 -64.7853 36.7658 -64.7853 -14.2489 -12.3118 36.7658 -12.3118 -12.9452 GPRESSAVG: 41061500 -62.9291 -62.9528 36.0745 -67.8622 -15.6417 -13.7331 38.0774 -13.1182 -14.5779 TIMING: 41061500 CPU: 22004, 0.00920246/step Wall: 22004, 0.00920246/step, 22.8489 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41061500 1867.3258 10412.7470 6833.5594 85.2065 -81320.4898 594.4541 0.0000 0.0000 24359.3820 -37167.8150 309.5622 -61527.1970 -36992.9907 309.7801 20.8848 38.0398 350784.6394 -30.2829 -31.0496 LDB: ============= START OF LOAD BALANCING ============== 22008.3 LDB: ============== END OF LOAD BALANCING =============== 22008.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22008.3 LDB: ============= START OF LOAD BALANCING ============== 22008.6 LDB: Largest compute 3084 load 0.043161 is 13.1% of average load 0.329808 LDB: Average compute 0.011261 is 3.4% of average load 0.329808 LDB: TIME 22008.7 LOAD: AVG 0.329808 MAX 0.355999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22008.7 LOAD: AVG 0.329808 MAX 0.355999 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22008.7 LOAD: AVG 0.329808 MAX 0.347206 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22008.7 LDB: =============== DONE WITH MIGRATION ================ 22008.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41062000 87.745 216.972 -65.8654 216.972 -267.668 -132.72 -65.8654 -132.72 46.2186 GPRESSURE: 41062000 -17.803 88.4478 -68.0476 2.95382 -145.548 -225.939 42.3366 60.4397 171.668 PRESSAVG: 41062000 13.4986 -11.7318 28.0111 -11.7318 23.6076 -26.2865 28.0111 -26.2865 14.146 GPRESSAVG: 41062000 14.8414 -12.6255 28.1154 -12.8356 23.3096 -26.3568 26.7588 -24.0942 14.1065 TIMING: 41062000 CPU: 22008.6, 0.00924733/step Wall: 22008.6, 0.00924733/step, 22.9591 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41062000 1900.7130 10418.8122 6869.2137 101.1982 -81128.4940 417.0980 0.0000 0.0000 24445.4727 -36975.9862 310.6562 -61421.4589 -36794.9721 310.1307 -44.5682 2.7723 350208.2498 17.0841 17.4192 PRESSURE: 41062500 12.5535 -134.413 178.359 -134.413 123.467 152.066 178.359 152.066 -145.485 GPRESSURE: 41062500 92.3068 -257.372 146.839 -158.113 110.914 61.8279 111.983 196.78 -140.237 PRESSAVG: 41062500 -9.32411 -36.3407 41.8477 -36.3407 -29.7776 -3.52917 41.8477 -3.52917 11.9991 GPRESSAVG: 41062500 -8.34416 -37.3177 44.2779 -36.4756 -30.2224 -1.6448 39.8467 -4.18372 12.6696 TIMING: 41062500 CPU: 22013.2, 0.00921807/step Wall: 22013.2, 0.00921807/step, 22.8851 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41062500 1931.1538 10459.3837 6818.1455 83.4289 -81659.4180 724.0587 0.0000 0.0000 24413.5533 -37229.6941 310.2506 -61643.2474 -37063.1512 310.4409 -3.1550 20.9948 350055.8677 -9.0342 -8.6323 PRESSURE: 41063000 -172.298 91.4863 -226.081 91.4863 -418.268 -26.1023 -226.081 -26.1023 187.898 GPRESSURE: 41063000 -76.2159 100.703 -295.281 128.785 -412.692 46.9924 -72.5061 -129.473 118.878 PRESSAVG: 41063000 -4.2712 33.4892 77.5627 33.4892 14.1675 -33.2706 77.5627 -33.2706 -2.83064 GPRESSAVG: 41063000 -5.14908 34.4635 76.8729 35.072 15.0039 -32.7171 77.4259 -32.4484 -4.492 TIMING: 41063000 CPU: 22017.9, 0.00928528/step Wall: 22017.9, 0.00928528/step, 23.0507 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41063000 1884.7539 10503.5188 6826.9079 84.4709 -81438.9910 610.2504 0.0000 0.0000 24345.6165 -37183.4726 309.3873 -61529.0891 -37000.4688 309.7417 -134.2226 -123.3434 350921.2112 2.3552 1.7876 LDB: ============= START OF LOAD BALANCING ============== 22023.1 LDB: ============== END OF LOAD BALANCING =============== 22023.1 LDB: =============== DONE WITH MIGRATION ================ 22023.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22023.5 LDB: Largest compute 3084 load 0.043715 is 13.3% of average load 0.328983 LDB: Average compute 0.011243 is 3.4% of average load 0.328983 LDB: TIME 22023.5 LOAD: AVG 0.328983 MAX 0.357959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22023.5 LOAD: AVG 0.328983 MAX 0.357959 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22023.5 LOAD: AVG 0.328983 MAX 0.346222 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22023.5 LDB: =============== DONE WITH MIGRATION ================ 22023.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41063500 133.374 -401.086 -192.242 -401.086 -88.8262 -23.8622 -192.242 -23.8622 200.037 GPRESSURE: 41063500 0.239928 -445.441 -57.8462 -290.688 -26.5882 -158.934 -157.695 99.0956 283.388 PRESSAVG: 41063500 44.7622 -21.7833 41.0707 -21.7833 -23.3932 20.3831 41.0707 20.3831 -5.22304 GPRESSAVG: 41063500 45.6238 -23.2317 44.1549 -22.7892 -23.1907 20.8636 40.7822 19.4108 -4.2989 TIMING: 41063500 CPU: 22022.5, 0.00929352/step Wall: 22022.5, 0.00929352/step, 23.0699 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41063500 1935.2915 10742.3670 6843.6790 85.5773 -81327.9150 535.0928 0.0000 0.0000 24434.0141 -36751.8933 310.5106 -61185.9074 -36588.1474 311.1820 81.5281 85.6799 349025.1475 5.3820 6.0447 PRESSURE: 41064000 98.1579 190.373 -118.861 190.373 157.453 60.9174 -118.861 60.9175 103.744 GPRESSURE: 41064000 122.954 127.709 -226.245 -27.5555 146.838 189.824 -111.903 43.7078 137.692 PRESSAVG: 41064000 -2.189 -15.1247 -0.0874992 -15.1247 -56.6216 -42.4417 -0.0874992 -42.4417 3.25645 GPRESSAVG: 41064000 -2.48672 -14.1891 -0.148307 -15.0605 -56.0474 -41.4513 0.488821 -40.7072 1.9283 TIMING: 41064000 CPU: 22027.2, 0.00930082/step Wall: 22027.2, 0.00930082/step, 23.0867 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41064000 1956.8989 10455.3610 6787.7444 97.8865 -81532.7260 721.6057 0.0000 0.0000 24470.5238 -37042.7057 310.9746 -61513.2296 -36865.8172 310.9965 119.7850 135.8279 350997.3282 -18.5180 -18.8686 PRESSURE: 41064500 85.2104 91.6854 -337.453 91.6854 45.9126 323.938 -337.453 323.938 -215.464 GPRESSURE: 41064500 177.573 87.7787 -407.585 173.704 -31.4259 167.245 -377.475 266.414 -132.987 PRESSAVG: 41064500 -12.0458 -9.95033 16.2044 -9.95033 -28.6897 -33.1209 16.2044 -33.1209 -18.113 GPRESSAVG: 41064500 -9.86038 -10.2385 16.6998 -10.3057 -29.5812 -33.2959 14.0315 -33.7803 -19.932 TIMING: 41064500 CPU: 22031.8, 0.0092751/step Wall: 22031.8, 0.0092751/step, 23.0216 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41064500 1915.7351 10417.5438 6863.4330 100.4079 -81370.9828 623.7428 0.0000 0.0000 24647.1885 -36802.9316 313.2197 -61450.1201 -36611.6006 310.8013 -28.1137 4.3865 351421.8541 -19.6162 -19.7912 LDB: ============= START OF LOAD BALANCING ============== 22038 LDB: ============== END OF LOAD BALANCING =============== 22038 LDB: =============== DONE WITH MIGRATION ================ 22038 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22038.3 LDB: Largest compute 798 load 0.041734 is 12.7% of average load 0.329720 LDB: Average compute 0.011272 is 3.4% of average load 0.329720 LDB: TIME 22038.3 LOAD: AVG 0.32972 MAX 0.356171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22038.3 LOAD: AVG 0.32972 MAX 0.356171 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22038.3 LOAD: AVG 0.32972 MAX 0.34759 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22038.3 LDB: =============== DONE WITH MIGRATION ================ 22038.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41065000 274.728 -117.481 -43.8042 -117.481 36.9393 -50.8885 -43.8042 -50.8885 -52.0851 GPRESSURE: 41065000 179.168 -220.643 -246.043 -85.6421 -56.7988 -48.9578 208.137 -175.682 214.733 PRESSAVG: 41065000 12.2322 39.1653 -19.9939 39.1653 -79.3634 -17.3448 -19.9939 -17.3448 -1.184 GPRESSAVG: 41065000 11.5802 40.8456 -18.9795 38.4543 -79.1725 -18.3348 -18.9002 -16.8816 -0.755668 TIMING: 41065000 CPU: 22036.4, 0.00930734/step Wall: 22036.4, 0.00930734/step, 23.1003 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41065000 1870.6546 10438.3448 6861.4284 86.8746 -81269.5469 615.3919 0.0000 0.0000 24535.2362 -36861.6163 311.7970 -61396.8525 -36682.9206 312.0631 86.5274 112.3673 349489.4129 -22.7717 -22.7826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41065000 WRITING COORDINATES TO DCD FILE AT STEP 41065000 WRITING COORDINATES TO RESTART FILE AT STEP 41065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41065500 148.626 -108.911 -208.213 -108.911 1123.09 117.715 -208.213 117.715 28.6615 GPRESSURE: 41065500 246.236 -27.0487 -121.094 -221.928 1058.79 278.541 -251.739 90.6007 110.286 PRESSAVG: 41065500 -60.4535 -17.5308 50.9824 -17.5308 32.6392 -5.01464 50.9824 -5.01464 -28.1575 GPRESSAVG: 41065500 -60.3636 -16.6606 51.4466 -17.7772 33.8055 -6.23166 50.0695 -3.92512 -27.4726 TIMING: 41065500 CPU: 22041.1, 0.00937575/step Wall: 22041.1, 0.00937575/step, 23.2688 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41065500 1945.8445 10555.4818 6804.1243 96.6886 -82011.0170 1037.3220 0.0000 0.0000 24583.6102 -36987.9456 312.4117 -61571.5559 -36806.7254 310.3056 433.4604 471.7702 349345.5107 -18.6573 -18.0103 PRESSURE: 41066000 -237.368 157.362 -132.852 157.362 -296.928 106.184 -132.852 106.184 -504.296 GPRESSURE: 41066000 -204.886 3.82186 -58.7178 333.375 -284.98 10.6104 -135.759 49.979 -512.693 PRESSAVG: 41066000 4.32172 7.32745 -27.0604 7.32745 -14.2344 -44.8507 -27.0604 -44.8507 4.15637 GPRESSAVG: 41066000 3.46381 5.95142 -29.093 9.0965 -14.5181 -45.4695 -26.533 -45.7006 5.32759 TIMING: 41066000 CPU: 22045.8, 0.00929091/step Wall: 22045.8, 0.00929091/step, 23.0569 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41066000 1935.4498 10513.6907 6796.0527 87.6409 -81432.9075 580.6549 0.0000 0.0000 24360.0574 -37159.3612 309.5708 -61519.4186 -36974.2523 310.7521 -346.1972 -334.1862 351305.9107 -1.9188 -1.9089 PRESSURE: 41066500 -1043.05 102.219 -128.195 102.219 -587.989 2.34229 -128.195 2.34229 -356.445 GPRESSURE: 41066500 -948.938 11.8675 -57.7485 258.928 -512.168 -10.2605 -134.854 65.4519 -408.088 PRESSAVG: 41066500 -15.7744 3.61135 -7.33981 3.61135 11.0768 -11.0879 -7.33981 -11.0879 -3.92279 GPRESSAVG: 41066500 -15.3827 5.26542 -6.99792 1.20087 12.3231 -10.3916 -8.67234 -9.06318 -5.29933 TIMING: 41066500 CPU: 22050.4, 0.00929491/step Wall: 22050.4, 0.00929491/step, 23.0656 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41066500 1957.2574 10492.1750 6793.8528 80.2080 -81258.6930 560.7476 0.0000 0.0000 24369.1592 -37005.2931 309.6864 -61374.4523 -36826.5800 310.1755 -662.4947 -623.0649 350917.2036 -2.8734 -2.7863 LDB: ============= START OF LOAD BALANCING ============== 22052.9 LDB: ============== END OF LOAD BALANCING =============== 22052.9 LDB: =============== DONE WITH MIGRATION ================ 22052.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22053.3 LDB: Largest compute 832 load 0.041278 is 12.6% of average load 0.328804 LDB: Average compute 0.011235 is 3.4% of average load 0.328804 LDB: TIME 22053.3 LOAD: AVG 0.328804 MAX 0.355421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22053.3 LOAD: AVG 0.328804 MAX 0.355421 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22053.3 LOAD: AVG 0.328804 MAX 0.346678 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22053.3 LDB: =============== DONE WITH MIGRATION ================ 22053.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41067000 -94.1791 320.363 18.5676 320.363 -13.4868 -176.324 18.5676 -176.324 -746.731 GPRESSURE: 41067000 65.0785 327.838 -42.4991 267.253 -140.378 -132.124 20.6691 -360.11 -648.952 PRESSAVG: 41067000 -6.3023 31.6232 10.4388 31.6232 18.7239 14.8394 10.4388 14.8394 4.74223 GPRESSAVG: 41067000 -7.05155 30.9669 9.66489 32.1897 19.1414 16.3008 10.3546 14.9575 5.87324 TIMING: 41067000 CPU: 22055.1, 0.00932483/step Wall: 22055.1, 0.00932484/step, 23.1385 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41067000 1910.9483 10539.5753 6904.7853 86.9010 -81547.6122 798.7779 0.0000 0.0000 24375.4942 -36931.1303 309.7670 -61306.6245 -36763.0900 311.0442 -284.7990 -241.4173 351290.8834 5.7213 5.9877 PRESSURE: 41067500 207.343 50.1555 359.386 50.1555 -323.56 -365.606 359.386 -365.606 6.32071 GPRESSURE: 41067500 151.847 -46.6043 349.381 123.616 -212.522 -255.498 329.527 -501.095 39.1887 PRESSAVG: 41067500 89.1555 55.5639 -63.9786 55.5639 -52.8017 8.51933 -63.9786 8.51933 -22.298 GPRESSAVG: 41067500 89.5599 56.5075 -63.3713 55.5421 -52.2063 8.59329 -63.6674 9.46046 -22.6612 TIMING: 41067500 CPU: 22059.7, 0.0092568/step Wall: 22059.7, 0.00925679/step, 22.9684 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41067500 1943.1308 10401.3751 6825.2776 87.4386 -81397.6780 682.4231 0.0000 0.0000 24353.6947 -37104.3382 309.4899 -61458.0328 -36936.1293 310.8454 -36.6321 -7.1623 350859.3726 4.6853 4.8975 PRESSURE: 41068000 -92.6819 31.1685 176.623 31.1685 598.679 38.9717 176.623 38.9717 -43.4558 GPRESSURE: 41068000 11.0958 -8.72784 -50.1322 1.12962 460.967 -1.40053 243.414 -73.8858 39.2602 PRESSAVG: 41068000 28.2971 37.394 -53.8253 37.394 -11.1086 -20.0627 -53.8253 -20.0627 22.8823 GPRESSAVG: 41068000 29.5437 34.4836 -52.7684 37.5799 -12.5315 -17.6959 -54.3402 -20.1011 24.2369 TIMING: 41068000 CPU: 22064.4, 0.00927584/step Wall: 22064.4, 0.00927585/step, 23.0144 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41068000 1915.6899 10420.6150 6827.3491 92.6266 -81545.7396 623.9972 0.0000 0.0000 24377.6256 -37287.8362 309.7940 -61665.4618 -37110.4199 308.7981 154.1805 170.4409 348634.3149 13.3569 13.7497 LDB: ============= START OF LOAD BALANCING ============== 22067.8 LDB: ============== END OF LOAD BALANCING =============== 22067.8 LDB: =============== DONE WITH MIGRATION ================ 22067.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22068.1 LDB: Largest compute 282 load 0.041253 is 12.6% of average load 0.328290 LDB: Average compute 0.011269 is 3.4% of average load 0.328290 LDB: TIME 22068.1 LOAD: AVG 0.32829 MAX 0.360932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22068.1 LOAD: AVG 0.32829 MAX 0.360932 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22068.1 LOAD: AVG 0.32829 MAX 0.34584 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22068.1 LDB: =============== DONE WITH MIGRATION ================ 22068.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41068500 -302.072 76.1002 -7.47995 76.1002 -437.277 87.3041 -7.47995 87.3041 -184.148 GPRESSURE: 41068500 -213.084 -34.0957 26.8224 88.7023 -430.395 94.9223 101.392 -6.66251 -224.034 PRESSAVG: 41068500 21.638 35.0248 -29.0363 35.0248 -13.3962 50.2417 -29.0363 50.2417 5.41248 GPRESSAVG: 41068500 22.736 35.3847 -28.4303 37.5953 -11.9754 50.7078 -27.8367 52.9536 5.80015 TIMING: 41068500 CPU: 22069, 0.00928606/step Wall: 22069, 0.00928605/step, 23.0384 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41068500 1927.2985 10398.1440 6834.8106 86.5688 -81347.1433 505.2743 0.0000 0.0000 24132.5099 -37462.5373 306.6791 -61595.0471 -37296.6395 308.6288 -307.8321 -289.1709 348942.4619 4.5514 5.5203 PRESSURE: 41069000 -295.01 89.7169 -341.374 89.7169 336.397 -193.779 -341.374 -193.779 -74.6947 GPRESSURE: 41069000 -239.172 -68.1966 -367.368 194.913 243.484 -115.428 -255.323 -146.406 34.2441 PRESSAVG: 41069000 72.4951 -17.3738 6.57981 -17.3738 -40.925 -21.1113 6.57981 -21.1113 -4.52344 GPRESSAVG: 41069000 73.7731 -18.3555 6.01113 -19.9028 -39.8541 -20.6451 7.75998 -21.6892 -4.06017 TIMING: 41069000 CPU: 22073.6, 0.00923931/step Wall: 22073.6, 0.00923931/step, 22.9212 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41069000 1910.6786 10534.6677 6821.6795 97.2221 -81498.9019 679.7125 0.0000 0.0000 24254.9341 -37200.0075 308.2349 -61454.9416 -37030.9869 309.6638 -11.1028 12.8522 348768.7021 9.0155 9.9529 PRESSURE: 41069500 104.519 352.951 -100.478 352.951 550.409 45.0545 -100.478 45.0545 178.319 GPRESSURE: 41069500 115.412 188.945 -82.7312 136.309 645.695 -98.5797 20.8838 31.465 109.584 PRESSAVG: 41069500 98.7418 67.5543 8.11149 67.5543 -115.399 -8.0345 8.11149 -8.0345 12.2071 GPRESSAVG: 41069500 99.1545 67.0674 7.44416 69.1392 -113.75 -7.47121 4.05615 -9.16642 13.7887 TIMING: 41069500 CPU: 22078.2, 0.00926866/step Wall: 22078.2, 0.00926866/step, 22.9927 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41069500 1916.4497 10374.8326 6802.7699 90.3041 -81514.5522 638.5571 0.0000 0.0000 24347.1872 -37344.4516 309.4072 -61691.6388 -37164.5573 309.5671 277.7488 290.2306 350250.4071 -1.4834 -0.2690 LDB: ============= START OF LOAD BALANCING ============== 22082.6 LDB: ============== END OF LOAD BALANCING =============== 22082.6 LDB: =============== DONE WITH MIGRATION ================ 22082.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22082.9 LDB: Largest compute 3083 load 0.040889 is 12.4% of average load 0.329485 LDB: Average compute 0.011288 is 3.4% of average load 0.329485 LDB: TIME 22082.9 LOAD: AVG 0.329485 MAX 0.359437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22082.9 LOAD: AVG 0.329485 MAX 0.359437 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22082.9 LOAD: AVG 0.329485 MAX 0.347084 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22082.9 LDB: =============== DONE WITH MIGRATION ================ 22083 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41070000 WRITING COORDINATES TO RESTART FILE AT STEP 41070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41070000 113.71 252.892 -89.7338 252.892 295.091 212.394 -89.7338 212.394 85.1141 GPRESSURE: 41070000 43.555 240.451 -19.6048 259.15 291.111 26.0549 -114.297 5.47202 101.753 PRESSAVG: 41070000 32.596 -0.875899 36.618 -0.875899 -42.1509 -14.788 36.618 -14.788 16.6863 GPRESSAVG: 41070000 32.9887 -0.261479 35.2888 -0.299751 -43.0789 -13.6073 40.1404 -16.6885 15.513 TIMING: 41070000 CPU: 22082.9, 0.00931411/step Wall: 22082.9, 0.00931411/step, 23.1042 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41070000 1891.0364 10321.2589 6847.8285 99.3275 -81651.0282 794.8726 0.0000 0.0000 24649.2378 -37047.4665 313.2457 -61696.7043 -36869.9930 311.3088 164.6384 145.4729 349349.7553 2.3771 1.8076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41070000 PRESSURE: 41070500 151.629 -43.0818 -136.026 -43.0818 -247.292 -218.967 -136.026 -218.967 126.873 GPRESSURE: 41070500 215.39 25.5926 -144.902 -91.5037 -158.585 -43.2108 -244.641 -290.1 95.8695 PRESSAVG: 41070500 11.0613 -27.4016 10.6006 -27.4016 34.6047 -14.9929 10.6006 -14.9929 -3.7927 GPRESSAVG: 41070500 10.6876 -29.1548 11.6682 -27.007 34.4512 -15.2763 9.82072 -13.9735 -5.66076 TIMING: 41070500 CPU: 22087.5, 0.00919617/step Wall: 22087.5, 0.00919617/step, 22.8103 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41070500 1910.6282 10332.8330 6888.1100 82.6081 -81176.5574 564.9011 0.0000 0.0000 24332.0876 -37065.3894 309.2153 -61397.4770 -36897.2786 311.0698 10.4036 50.8913 350984.6726 13.9578 13.1594 PRESSURE: 41071000 -269.285 -45.8396 163.904 -45.8396 229.178 98.8293 163.904 98.8293 57.6101 GPRESSURE: 41071000 -342.274 -8.86739 168.3 -46.2154 314.734 109.884 150.449 215.053 116.318 PRESSAVG: 41071000 42.6188 42.7006 -11.5798 42.7006 -41.4426 -38.3734 -11.5798 -38.3734 21.3127 GPRESSAVG: 41071000 42.0273 43.0617 -10.3006 42.9717 -41.8873 -37.4838 -11.4609 -37.5876 22.5875 TIMING: 41071000 CPU: 22092.1, 0.00920421/step Wall: 22092.1, 0.00920421/step, 22.829 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41071000 1833.0978 10386.2124 6832.4688 88.9863 -81406.7892 507.8282 0.0000 0.0000 24613.5002 -37144.6955 312.7916 -61758.1957 -36957.1330 311.0027 5.8342 29.5929 350458.7331 7.4963 7.5758 LDB: ============= START OF LOAD BALANCING ============== 22097.3 LDB: ============== END OF LOAD BALANCING =============== 22097.3 LDB: =============== DONE WITH MIGRATION ================ 22097.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22097.7 LDB: Largest compute 3020 load 0.041538 is 12.6% of average load 0.328704 LDB: Average compute 0.011227 is 3.4% of average load 0.328704 LDB: TIME 22097.7 LOAD: AVG 0.328704 MAX 0.353665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22097.7 LOAD: AVG 0.328704 MAX 0.353665 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22097.7 LOAD: AVG 0.328704 MAX 0.346503 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22097.7 LDB: =============== DONE WITH MIGRATION ================ 22097.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41071500 412.004 108.22 256.768 108.22 569.387 121.414 256.768 121.414 401.302 GPRESSURE: 41071500 507.816 169.063 332.284 181.229 596.715 109.555 235.958 57.5328 363.106 PRESSAVG: 41071500 82.6191 14.9852 22.8241 14.9852 -34.3321 -29.9744 22.8241 -29.9744 14.2263 GPRESSAVG: 41071500 83.9975 14.1745 20.4746 13.6592 -34.9986 -31.989 25.2773 -30.1977 13.7409 TIMING: 41071500 CPU: 22096.7, 0.00923968/step Wall: 22096.7, 0.00923968/step, 22.9157 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41071500 1899.4636 10347.6022 6857.2132 91.5773 -81607.4962 892.0022 0.0000 0.0000 24554.9466 -36964.6910 312.0475 -61519.6376 -36784.5888 310.7318 460.8978 489.2122 348856.6037 20.8378 20.9133 PRESSURE: 41072000 112.389 129.433 -221.596 129.433 -224.107 -153.766 -221.596 -153.766 272.405 GPRESSURE: 41072000 76.2531 166.115 -172.45 190.57 -178.52 4.68183 -72.3765 -251.228 375.421 PRESSAVG: 41072000 53.7909 58.3649 -0.968091 58.3649 -104.229 1.73769 -0.968092 1.73769 -23.0253 GPRESSAVG: 41072000 54.0488 56.9566 -1.75136 60.046 -103.804 0.753417 -1.32151 4.29457 -23.5383 TIMING: 41072000 CPU: 22101.4, 0.00928162/step Wall: 22101.4, 0.00928162/step, 23.0184 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41072000 1908.6847 10480.6541 6818.4783 88.0584 -81473.0829 678.7962 0.0000 0.0000 24323.2529 -37175.1582 309.1031 -61498.4111 -37009.1554 310.6688 53.5624 91.0513 351160.2473 -24.4878 -24.4313 PRESSURE: 41072500 -0.605932 415.69 43.1546 415.69 -676.166 313.243 43.1546 313.243 -266.718 GPRESSURE: 41072500 -39.8965 524.229 87.5751 307.999 -691.907 326.269 88.1417 257.116 -218.982 PRESSAVG: 41072500 5.51882 81.6336 67.0943 81.6336 -21.6886 -34.4595 67.0943 -34.4595 32.0344 GPRESSAVG: 41072500 6.47695 82.673 68.0794 81.0263 -22.292 -34.5659 65.7943 -34.6634 31.6651 TIMING: 41072500 CPU: 22106, 0.00933745/step Wall: 22106, 0.00933745/step, 23.1556 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41072500 1925.5840 10300.6931 6839.1403 82.7628 -81521.7629 606.5745 0.0000 0.0000 24493.3369 -37273.6712 311.2645 -61767.0082 -37106.6240 310.1048 -314.4966 -316.9285 350389.1977 5.2882 5.2833 LDB: ============= START OF LOAD BALANCING ============== 22112.2 LDB: ============== END OF LOAD BALANCING =============== 22112.2 LDB: =============== DONE WITH MIGRATION ================ 22112.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22112.6 LDB: Largest compute 454 load 0.040639 is 12.4% of average load 0.328822 LDB: Average compute 0.011237 is 3.4% of average load 0.328822 LDB: TIME 22112.6 LOAD: AVG 0.328822 MAX 0.355004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22112.6 LOAD: AVG 0.328822 MAX 0.355004 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22112.6 LOAD: AVG 0.328822 MAX 0.34499 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22112.6 LDB: =============== DONE WITH MIGRATION ================ 22112.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41073000 29.3625 -22.6405 -99.426 -22.6405 35.134 44.0011 -99.426 44.0011 490.758 GPRESSURE: 41073000 50.4668 72.6635 -81.0836 -119.222 127.127 46.7079 -226.174 -9.77024 397.894 PRESSAVG: 41073000 35.4332 70.1342 29.1626 70.1342 -19.9686 -6.55922 29.1626 -6.55922 -31.0711 GPRESSAVG: 41073000 36.0224 70.0406 28.6612 69.7074 -19.2904 -5.01133 29.9727 -4.97892 -32.5357 TIMING: 41073000 CPU: 22110.7, 0.00929529/step Wall: 22110.7, 0.00929529/step, 23.0497 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41073000 1874.6212 10317.5799 6818.7294 102.1984 -81634.8236 711.9409 0.0000 0.0000 24318.9826 -37490.7712 309.0488 -61809.7539 -37311.5685 308.9859 185.0848 191.8291 349409.3463 -5.2022 -5.2679 PRESSURE: 41073500 1.27088 73.1683 1.83074 73.1683 -706.173 340.967 1.83074 340.967 -368.165 GPRESSURE: 41073500 12.2503 287.411 30.6269 -1.61694 -776.929 324.096 -271.736 166.261 -273.805 PRESSAVG: 41073500 36.5677 60.8765 -5.25634 60.8765 -28.9614 26.2269 -5.25634 26.2269 31.3759 GPRESSAVG: 41073500 36.0862 59.0128 -5.25477 59.5275 -27.4978 26.1293 -7.20025 25.6342 31.5525 TIMING: 41073500 CPU: 22115.3, 0.0091722/step Wall: 22115.3, 0.0091722/step, 22.7432 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41073500 1918.1886 10439.0984 6876.4286 68.8775 -81398.7590 535.1226 0.0000 0.0000 24170.2110 -37390.8323 307.1582 -61561.0433 -37203.3553 308.9115 -357.6891 -346.1611 350796.9922 12.9941 13.3803 PRESSURE: 41074000 -251.532 -122.177 -229.779 -122.177 281.718 -317.019 -229.779 -317.019 -63.0677 GPRESSURE: 41074000 -75.4886 -93.8103 -314.271 -89.5058 308.746 -440.536 -232.372 -382.264 -226.308 PRESSAVG: 41074000 8.57862 31.6891 -5.65049 31.6891 -12.7358 -25.1754 -5.65049 -25.1754 8.48419 GPRESSAVG: 41074000 9.76805 32.1012 -6.34455 31.5335 -14.5103 -26.7662 -6.13018 -22.4266 8.13275 TIMING: 41074000 CPU: 22119.9, 0.0091748/step Wall: 22119.9, 0.0091748/step, 22.7484 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41074000 1944.6100 10422.3812 6856.2126 90.4078 -81638.0894 710.3487 0.0000 0.0000 24273.6299 -37340.4993 308.4724 -61614.1292 -37155.3515 309.7195 -10.9607 2.3165 350003.4271 1.4423 1.1302 PRESSURE: 41074500 542.137 -304.118 -282.055 -304.118 126.21 -35.2109 -282.055 -35.2109 -36.3565 GPRESSURE: 41074500 581.07 -322.269 -143.669 -243.531 172.855 12.0284 -294.035 65.0144 -16.5819 PRESSAVG: 41074500 -20.8884 -15.5954 -44.0911 -15.5954 -1.84336 -3.87365 -44.0911 -3.87365 -20.7654 GPRESSAVG: 41074500 -23.4073 -17.3448 -44.0939 -17.0004 1.12752 -2.81613 -44.4585 -2.25081 -19.5873 TIMING: 41074500 CPU: 22124.5, 0.00925416/step Wall: 22124.5, 0.00925416/step, 22.9439 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41074500 1914.4082 10355.9475 6837.1797 93.8277 -81736.2493 917.0568 0.0000 0.0000 24280.2424 -37337.5871 308.5565 -61617.8295 -37152.4106 309.1956 210.6637 245.7811 349524.2382 -14.4991 -13.9557 LDB: ============= START OF LOAD BALANCING ============== 22126.9 LDB: ============== END OF LOAD BALANCING =============== 22126.9 LDB: =============== DONE WITH MIGRATION ================ 22126.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22127.3 LDB: Largest compute 1316 load 0.040349 is 12.3% of average load 0.329098 LDB: Average compute 0.011233 is 3.4% of average load 0.329098 LDB: TIME 22127.3 LOAD: AVG 0.329098 MAX 0.357157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22127.3 LOAD: AVG 0.329098 MAX 0.357157 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22127.3 LOAD: AVG 0.329098 MAX 0.346306 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22127.3 LDB: =============== DONE WITH MIGRATION ================ 22127.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41075000 WRITING COORDINATES TO RESTART FILE AT STEP 41075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41075000 -151.575 442.52 -315.032 442.52 -261.458 -137.477 -315.032 -137.477 -43.6044 GPRESSURE: 41075000 -138.441 180.987 -243.601 242.738 -272.121 -14.9442 -400.06 -0.797746 -10.5105 PRESSAVG: 41075000 52.9086 30.9105 12.4171 30.9105 -92.5113 13.7422 12.4171 13.7422 3.56879 GPRESSAVG: 41075000 53.162 30.5388 13.9038 31.3655 -93.2082 14.6519 13.1051 13.601 4.47873 TIMING: 41075000 CPU: 22129.1, 0.00927345/step Wall: 22129.1, 0.00927345/step, 22.9904 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41075000 1905.3533 10563.4478 6820.1461 90.6206 -81531.1653 665.4068 0.0000 0.0000 24478.8636 -37007.3271 311.0806 -61486.1907 -36834.2327 310.3224 -152.2122 -140.3574 349349.4823 -12.0113 -11.8558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41075000 PRESSURE: 41075500 -23.3721 -239.696 26.2077 -239.696 -652.131 -334.99 26.2077 -334.99 -106.714 GPRESSURE: 41075500 53.5613 -49.7431 71.3776 -238.945 -650.199 -204.014 -58.5844 -227.982 -101.497 PRESSAVG: 41075500 9.61179 76.0564 -37.6159 76.0564 -42.634 -2.81597 -37.6159 -2.81597 -12.2599 GPRESSAVG: 41075500 10.2348 76.6181 -40.0773 75.0847 -41.6805 -2.58138 -36.9606 -0.518392 -12.5183 TIMING: 41075500 CPU: 22133.7, 0.00920959/step Wall: 22133.7, 0.00920959/step, 22.8308 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41075500 1868.6311 10527.8096 6868.3326 104.2156 -81427.7191 591.5274 0.0000 0.0000 24430.5446 -37036.6582 310.4665 -61467.2028 -36860.5400 311.3177 -260.7391 -232.7117 350953.1137 -15.0940 -14.6546 PRESSURE: 41076000 341.397 81.8015 111.861 81.8015 137.838 -15.4953 111.861 -15.4953 -404.022 GPRESSURE: 41076000 280.386 183.072 -47.0848 -14.2304 128.722 67.3204 69.9598 174.413 -272.885 PRESSAVG: 41076000 25.7902 -2.66275 -4.89548 -2.66275 -89.7901 9.21975 -4.89548 9.21975 9.31301 GPRESSAVG: 41076000 24.8692 -3.91959 -3.67015 -2.79262 -89.7126 8.50542 -4.69293 11.1738 8.68064 TIMING: 41076000 CPU: 22138.4, 0.00926707/step Wall: 22138.4, 0.00926707/step, 22.972 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41076000 1909.5654 10288.7351 6907.2975 96.4066 -81465.3171 600.8436 0.0000 0.0000 24421.7810 -37240.6879 310.3552 -61662.4689 -37050.2161 310.1595 25.0709 45.4078 350333.4664 -18.2290 -18.7209 LDB: ============= START OF LOAD BALANCING ============== 22141.7 LDB: ============== END OF LOAD BALANCING =============== 22141.7 LDB: =============== DONE WITH MIGRATION ================ 22141.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22142.1 LDB: Largest compute 282 load 0.040480 is 12.3% of average load 0.328206 LDB: Average compute 0.011237 is 3.4% of average load 0.328206 LDB: TIME 22142.1 LOAD: AVG 0.328206 MAX 0.357311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22142.1 LOAD: AVG 0.328206 MAX 0.357311 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22142.1 LOAD: AVG 0.328206 MAX 0.345678 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22142.1 LDB: =============== DONE WITH MIGRATION ================ 22142.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41076500 -129.117 187.97 -72.3295 187.97 434.832 313.113 -72.3295 313.113 524.777 GPRESSURE: 41076500 -15.5901 148.993 -234.145 21.1169 434.663 402.946 20.651 298.282 476.573 PRESSAVG: 41076500 20.4261 28.0609 -18.1744 28.0609 -43.8964 46.5819 -18.1744 46.5819 0.728828 GPRESSAVG: 41076500 19.7749 28.3252 -19.0923 26.6708 -44.7242 45.7518 -18.8601 45.1032 0.561974 TIMING: 41076500 CPU: 22143, 0.00930118/step Wall: 22143, 0.00930118/step, 23.0553 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41076500 1922.5625 10355.2496 6856.0870 100.1786 -81159.0090 528.2041 0.0000 0.0000 24297.3802 -37099.3470 308.7743 -61396.7272 -36920.3275 309.7509 276.8310 298.5486 350470.2337 -7.5805 -8.1291 PRESSURE: 41077000 -60.3384 0.272118 -101.045 0.272118 -457.227 -55.5963 -101.045 -55.5963 -451.554 GPRESSURE: 41077000 -80.6029 -39.1056 -212.142 -54.5414 -356.526 -87.576 27.3472 22.1979 -520.784 PRESSAVG: 41077000 10.2662 -9.56409 8.45571 -9.56409 -36.6302 -39.4242 8.45571 -39.4242 3.51665 GPRESSAVG: 41077000 8.00722 -8.65595 8.16273 -8.75137 -38.4477 -38.9769 8.61274 -39.1164 1.38968 TIMING: 41077000 CPU: 22147.7, 0.00928182/step Wall: 22147.7, 0.00928182/step, 23.006 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41077000 1945.7107 10465.8433 6929.2532 90.7567 -81241.6740 495.1279 0.0000 0.0000 24320.4439 -36994.5383 309.0674 -61314.9822 -36821.5488 310.7001 -323.0395 -319.3044 349848.7040 -7.6158 -9.6836 PRESSURE: 41077500 91.0048 356.391 160.161 356.391 719.747 331.565 160.161 331.565 -179.256 GPRESSURE: 41077500 178.126 60.639 235.821 341.626 642.697 169.48 99.6302 109.015 -134.892 PRESSAVG: 41077500 16.8238 -4.02112 -35.4421 -4.02112 -51.05 -20.5179 -35.4421 -20.5179 -14.5724 GPRESSAVG: 41077500 17.8485 -5.30714 -35.1967 -2.4472 -50.8732 -20.0905 -34.5798 -21.8529 -15.2362 TIMING: 41077500 CPU: 22152.3, 0.00934935/step Wall: 22152.3, 0.00934935/step, 23.1721 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41077500 1948.1965 10499.9273 6838.8399 94.3860 -81324.3110 556.6997 0.0000 0.0000 24460.8616 -36925.4000 310.8518 -61386.2616 -36756.1598 310.9161 210.4983 228.6434 349594.3347 -16.2662 -16.0870 LDB: ============= START OF LOAD BALANCING ============== 22156.6 LDB: ============== END OF LOAD BALANCING =============== 22156.6 LDB: =============== DONE WITH MIGRATION ================ 22156.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22157 LDB: Largest compute 1084 load 0.045518 is 13.8% of average load 0.329762 LDB: Average compute 0.011295 is 3.4% of average load 0.329762 LDB: TIME 22157 LOAD: AVG 0.329762 MAX 0.352512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22157 LOAD: AVG 0.329762 MAX 0.352512 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22157 LOAD: AVG 0.329762 MAX 0.347697 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22157 LDB: =============== DONE WITH MIGRATION ================ 22157 Info: useSync: 1 useProxySync: 0 PRESSURE: 41078000 -199.579 267.838 71.2128 267.838 41.411 -115.588 71.2128 -115.588 60.328 GPRESSURE: 41078000 -28.2285 206.857 5.99526 315.322 24.9809 -209.219 221.395 -75.0999 -78.9218 PRESSAVG: 41078000 -9.39767 32.055 -37.0744 32.055 28.7718 37.898 -37.0744 37.898 -13.685 GPRESSAVG: 41078000 -9.09063 33.2638 -40.0332 31.8068 29.1291 38.7179 -36.6832 39.46 -13.6874 TIMING: 41078000 CPU: 22157, 0.00928188/step Wall: 22157, 0.00928188/step, 23.0036 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41078000 1938.8977 10470.1891 6782.6332 88.4969 -81630.5733 690.5663 0.0000 0.0000 24570.5605 -37089.2296 312.2459 -61659.7901 -36909.0616 311.0648 -32.6135 -27.3898 349617.8270 1.8964 2.1170 PRESSURE: 41078500 113.868 -312.065 -287.491 -312.065 22.6375 -174.717 -287.491 -174.717 347.469 GPRESSURE: 41078500 187.293 -109.798 -187.984 -238.143 89.36 -205.996 -230.782 -234.536 350.045 PRESSAVG: 41078500 10.4585 -7.78352 -14.3298 -7.78352 21.1228 39.3074 -14.3298 39.3074 0.514947 GPRESSAVG: 41078500 10.7116 -7.24972 -12.9994 -6.13196 21.6015 40.1272 -14.6484 37.7589 1.96495 TIMING: 41078500 CPU: 22161.6, 0.0092193/step Wall: 22161.6, 0.0092193/step, 22.8472 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41078500 1890.6968 10524.5212 6881.4411 84.8313 -81852.3636 813.2546 0.0000 0.0000 24352.4559 -37305.1627 309.4742 -61657.6186 -37124.9652 309.8699 161.3247 208.8993 347534.0365 10.6988 11.4260 PRESSURE: 41079000 206.151 115.277 -320.94 115.277 -216.425 75.3968 -320.94 75.3968 -155.83 GPRESSURE: 41079000 207.549 -14.7356 -384.048 138.337 -64.7461 156.545 -337.083 54.3225 -252.946 PRESSAVG: 41079000 -0.496524 21.5499 -55.383 21.5499 -22.6738 -21.1371 -55.383 -21.1371 -6.01104 GPRESSAVG: 41079000 -0.84297 22.3419 -54.9196 22.1818 -21.6801 -22.231 -55.4085 -19.1513 -6.39744 TIMING: 41079000 CPU: 22166.2, 0.00925729/step Wall: 22166.2, 0.00925729/step, 22.9401 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41079000 1899.1606 10403.9090 6865.8478 92.8454 -81679.9185 771.9978 0.0000 0.0000 24335.8917 -37310.2662 309.2637 -61646.1579 -37146.6391 309.7141 -55.3679 -36.7144 348878.2972 -9.7271 -9.6402 LDB: ============= START OF LOAD BALANCING ============== 22171.4 LDB: ============== END OF LOAD BALANCING =============== 22171.4 LDB: =============== DONE WITH MIGRATION ================ 22171.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22171.8 LDB: Largest compute 3084 load 0.043013 is 13.0% of average load 0.330046 LDB: Average compute 0.011292 is 3.4% of average load 0.330046 LDB: TIME 22171.8 LOAD: AVG 0.330046 MAX 0.357623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22171.8 LOAD: AVG 0.330046 MAX 0.357623 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22171.8 LOAD: AVG 0.330046 MAX 0.347562 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22171.8 LDB: =============== DONE WITH MIGRATION ================ 22171.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41079500 -102.13 -198.155 102.814 -198.155 -409.567 73.5904 102.814 73.5904 661.75 GPRESSURE: 41079500 -34.6994 -143.075 47.4238 -291.167 -400.209 -40.6546 201.364 145.071 621.373 PRESSAVG: 41079500 42.7291 -5.98963 7.7292 -5.98963 3.76962 -24.5532 7.7292 -24.5532 6.6791 GPRESSAVG: 41079500 41.8632 -4.52951 7.3311 -6.25516 1.73207 -24.1337 7.81503 -25.6321 5.95547 TIMING: 41079500 CPU: 22170.8, 0.00924326/step Wall: 22170.8, 0.00924326/step, 22.904 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41079500 1906.6428 10496.7099 6941.4493 97.1664 -81597.4415 524.2770 0.0000 0.0000 24325.6511 -37305.5451 309.1335 -61631.1962 -37128.0046 309.9433 50.0175 62.1550 348877.7286 17.7259 16.5169 WRITING COORDINATES TO DCD FILE AT STEP 41080000 WRITING COORDINATES TO RESTART FILE AT STEP 41080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41080000 -422.547 76.6688 -146.924 76.6688 388.329 1.88336 -146.924 1.88336 86.6465 GPRESSURE: 41080000 -294.723 8.12758 -37.9279 -29.157 184.684 -11.171 -127.914 -51.5418 225.529 PRESSAVG: 41080000 44.4401 -2.97672 25.4657 -2.97672 -38.007 -46.7452 25.4657 -46.7452 -34.6244 GPRESSAVG: 41080000 42.8898 -5.91415 25.0208 -0.999768 -35.6294 -47.1 27.3303 -47.3556 -34.2135 TIMING: 41080000 CPU: 22175.5, 0.00943255/step Wall: 22175.5, 0.00943255/step, 23.3718 hours remaining, 3871.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41080000 1965.0678 10493.0056 6793.8655 81.1659 -81304.6513 480.4284 0.0000 0.0000 24199.4369 -37291.6813 307.5296 -61491.1182 -37116.8956 309.2439 17.4761 38.4968 348886.6462 -9.3971 -8.9844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41080000 PRESSURE: 41080500 -345.772 -221.551 375.752 -221.551 14.1488 -217.35 375.752 -217.35 234.996 GPRESSURE: 41080500 -272.076 -21.2055 214.069 -302.453 -74.7383 -307.805 295.228 -250.218 309.41 PRESSAVG: 41080500 1.20006 9.66476 26.3746 9.66476 43.2758 -41.0295 26.3746 -41.0295 10.3304 GPRESSAVG: 41080500 1.42527 10.5 28.4383 9.0325 43.0613 -42.827 27.0862 -39.989 8.28721 TIMING: 41080500 CPU: 22180.2, 0.00936626/step Wall: 22180.2, 0.00936626/step, 23.2062 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41080500 1933.5570 10377.6795 6870.8243 73.6864 -81521.9264 655.6562 0.0000 0.0000 24568.6048 -37041.9180 312.2210 -61610.5228 -36853.0821 310.1312 -32.2089 -12.4682 350215.4196 18.2688 17.5913 LDB: ============= START OF LOAD BALANCING ============== 22186.4 LDB: ============== END OF LOAD BALANCING =============== 22186.4 LDB: =============== DONE WITH MIGRATION ================ 22186.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22186.8 LDB: Largest compute 3319 load 0.041329 is 12.6% of average load 0.329246 LDB: Average compute 0.011274 is 3.4% of average load 0.329246 LDB: TIME 22186.8 LOAD: AVG 0.329246 MAX 0.35813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22186.8 LOAD: AVG 0.329246 MAX 0.35813 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22186.8 LOAD: AVG 0.329246 MAX 0.346942 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22186.8 LDB: =============== DONE WITH MIGRATION ================ 22186.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41081000 -282.809 -124.012 -124.922 -124.012 -277.491 110.152 -124.922 110.152 166.269 GPRESSURE: 41081000 -303.329 -212.48 -229.167 -133.723 -257.824 156.486 -77.2554 242.066 280.381 PRESSAVG: 41081000 54.2937 -22.9461 21.1362 -22.9461 -26.8301 -71.8564 21.1362 -71.8564 64.0937 GPRESSAVG: 41081000 54.6568 -22.7781 22.2905 -22.9681 -26.1636 -69.3869 20.3599 -70.2818 64.1499 TIMING: 41081000 CPU: 22184.9, 0.00931125/step Wall: 22184.9, 0.00931125/step, 23.0686 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41081000 1885.7123 10490.4022 6878.6689 77.8469 -81573.2885 654.3471 0.0000 0.0000 24206.9925 -37379.3186 307.6256 -61586.3111 -37206.0028 310.1435 -131.3438 -93.5907 349469.1401 30.5191 30.8810 PRESSURE: 41081500 51.9956 -75.1416 -515.18 -75.1416 -473.725 142.292 -515.18 142.292 265.092 GPRESSURE: 41081500 250.042 -86.9828 -450.286 18.0254 -420.045 49.9479 -655.027 -54.2577 145.026 PRESSAVG: 41081500 -21.9245 -4.04034 35.1176 -4.04034 -13.8745 -2.3697 35.1176 -2.3697 -14.5424 GPRESSAVG: 41081500 -22.1992 -4.02572 35.2983 -3.89785 -14.5998 -1.74142 34.2889 -1.70634 -14.0903 TIMING: 41081500 CPU: 22189.5, 0.00924963/step Wall: 22189.5, 0.00924963/step, 22.9147 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41081500 1832.3564 10464.3039 6817.2704 94.1723 -81499.5512 634.6408 0.0000 0.0000 24398.8254 -37257.9820 310.0634 -61656.8073 -37083.8540 308.7821 -52.2125 -8.3257 351138.4173 -16.7805 -16.9631 PRESSURE: 41082000 -201.401 41.598 262.542 41.598 -329.882 -25.0442 262.542 -25.0442 -260.642 GPRESSURE: 41082000 -79.0705 80.4818 193.245 124.955 -295.396 -77.4756 264.458 45.7295 -322.62 PRESSAVG: 41082000 3.44858 -25.5627 27.5056 -25.5627 38.2863 32.8906 27.5056 32.8906 9.57736 GPRESSAVG: 41082000 2.74633 -24.5448 27.5923 -24.7699 38.4105 30.9193 26.8259 31.7971 9.32201 TIMING: 41082000 CPU: 22194.2, 0.00928814/step Wall: 22194.2, 0.00928814/step, 23.0088 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41082000 1866.4279 10334.8980 6875.1525 94.7866 -81387.4151 443.9413 0.0000 0.0000 24352.4037 -37419.8050 309.4735 -61772.2087 -37249.0515 309.0272 -263.9751 -232.3623 351528.8417 17.1041 16.8263 PRESSURE: 41082500 83.7203 -74.7243 -94.4502 -74.7243 201.811 462.057 -94.4502 462.057 607.256 GPRESSURE: 41082500 72.6821 -12.3044 -106.328 -151.867 220.028 486.012 -74.4079 497.541 655.106 PRESSAVG: 41082500 -29.7604 32.7449 -51.0896 32.7449 -13.5268 3.92201 -51.0896 3.92201 7.9441 GPRESSAVG: 41082500 -29.4386 33.8509 -51.4357 33.4665 -13.006 5.1558 -50.2493 4.77217 7.28984 TIMING: 41082500 CPU: 22198.8, 0.0092665/step Wall: 22198.8, 0.0092665/step, 22.9539 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41082500 1929.9372 10460.7532 6823.3116 88.9831 -81359.2856 536.7958 0.0000 0.0000 24437.3391 -37082.1655 310.5529 -61519.5046 -36901.1489 309.8489 297.5957 315.9388 348792.4937 -11.7810 -11.7183 LDB: ============= START OF LOAD BALANCING ============== 22201.2 LDB: ============== END OF LOAD BALANCING =============== 22201.2 LDB: =============== DONE WITH MIGRATION ================ 22201.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22201.6 LDB: Largest compute 1316 load 0.041673 is 12.6% of average load 0.329534 LDB: Average compute 0.011306 is 3.4% of average load 0.329534 LDB: TIME 22201.6 LOAD: AVG 0.329534 MAX 0.358161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22201.6 LOAD: AVG 0.329534 MAX 0.358161 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22201.6 LOAD: AVG 0.329534 MAX 0.347321 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22201.6 LDB: =============== DONE WITH MIGRATION ================ 22201.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41083000 192.945 109.067 -115.507 109.067 -194.688 -88.0916 -115.507 -88.0916 -240.488 GPRESSURE: 41083000 230.435 170.415 -182.557 216.099 -226.454 -143.47 -63.162 51.3447 -183.358 PRESSAVG: 41083000 52.5937 39.1279 19.1011 39.1279 -25.5834 -23.0987 19.1011 -23.0987 -5.96903 GPRESSAVG: 41083000 52.6725 39.1539 19.7381 39.8501 -24.7925 -21.2459 20.9073 -22.4703 -5.03539 TIMING: 41083000 CPU: 22203.5, 0.00935634/step Wall: 22203.5, 0.00935634/step, 23.1751 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41083000 1878.8924 10405.4623 6821.7284 79.1731 -81492.8157 755.6430 0.0000 0.0000 24152.4720 -37399.4444 306.9328 -61551.9164 -37227.7519 309.7839 -80.7437 -59.7925 350593.6036 7.0137 7.6149 PRESSURE: 41083500 464.26 167.082 -282.042 167.082 -523.589 148.947 -282.042 148.947 -260.11 GPRESSURE: 41083500 424.79 141.623 -167.021 68.2894 -457.899 282.892 -129.68 327.992 -194.338 PRESSAVG: 41083500 36.3439 6.95907 -15.3292 6.95907 -7.74534 36.9605 -15.3292 36.9605 -10.5325 GPRESSAVG: 41083500 36.8987 6.51941 -16.2101 6.33234 -7.03204 34.9241 -14.2981 37.3243 -10.6947 TIMING: 41083500 CPU: 22208.1, 0.00936574/step Wall: 22208.1, 0.00936574/step, 23.1971 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41083500 1888.0068 10384.4487 6858.4573 95.5243 -81580.1952 481.2184 0.0000 0.0000 24183.3636 -37689.1762 307.3253 -61872.5397 -37506.4618 308.0469 -106.4794 -75.8159 348803.5666 6.0220 6.3907 PRESSURE: 41084000 -60.8585 -142.813 93.3934 -142.813 114.005 -151.622 93.3934 -151.622 -297.204 GPRESSURE: 41084000 -110.618 -132.686 124.724 -33.1651 206.639 -64.1858 60.1814 -222.528 -287.249 PRESSAVG: 41084000 42.972 16.1454 -0.310144 16.1454 -10.6582 65.0724 -0.310144 65.0724 -10.0357 GPRESSAVG: 41084000 42.606 14.7945 -0.00508173 18.5814 -12.5287 67.392 0.315383 64.4522 -9.70971 TIMING: 41084000 CPU: 22212.8, 0.00936949/step Wall: 22212.8, 0.00936949/step, 23.2051 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41084000 1930.2881 10446.8179 6860.6455 82.8428 -81374.8471 427.8088 0.0000 0.0000 24406.1095 -37220.3345 310.1560 -61626.4440 -37033.4377 308.9136 -81.3524 -63.7429 348230.2159 7.4260 6.7892 LDB: ============= START OF LOAD BALANCING ============== 22216.2 LDB: ============== END OF LOAD BALANCING =============== 22216.2 LDB: =============== DONE WITH MIGRATION ================ 22216.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22216.6 LDB: Largest compute 454 load 0.042298 is 12.8% of average load 0.330101 LDB: Average compute 0.011294 is 3.4% of average load 0.330101 LDB: TIME 22216.6 LOAD: AVG 0.330101 MAX 0.357653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3871.39 MB LDB: TIME 22216.6 LOAD: AVG 0.330101 MAX 0.357653 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: TIME 22216.6 LOAD: AVG 0.330101 MAX 0.347866 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3871.39 MB LDB: ============== END OF LOAD BALANCING =============== 22216.6 LDB: =============== DONE WITH MIGRATION ================ 22216.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41084500 187.824 -59.6477 206.308 -59.6477 -296.846 18.6644 206.308 18.6644 -459.464 GPRESSURE: 41084500 155.413 155.848 41.2644 -76.1504 -242.964 -112.853 51.0918 168.211 -423.024 PRESSAVG: 41084500 64.1169 13.2344 33.6314 13.2344 39.0971 11.0641 33.6314 11.0641 17.6406 GPRESSAVG: 41084500 64.0809 13.4364 33.6503 12.536 39.524 11.2235 33.457 11.2326 20.0472 TIMING: 41084500 CPU: 22217.5, 0.00937973/step Wall: 22217.5, 0.00937973/step, 23.2292 hours remaining, 3871.394531 MB of memory in use. ENERGY: 41084500 1920.2780 10484.8437 6891.8119 83.1633 -81150.1025 429.5037 0.0000 0.0000 24511.1615 -36829.3404 311.4910 -61340.5020 -36637.1180 311.4456 -189.4953 -170.1917 349607.3460 40.2849 41.2174 PRESSURE: 41085000 -218.181 -223.811 -160.452 -223.811 -287.26 51.6008 -160.452 51.6008 118.594 GPRESSURE: 41085000 -55.134 -37.7515 -91.1132 -54.3157 -418.28 99.5738 -137.612 -58.8658 179.254 PRESSAVG: 41085000 97.2806 -55.3119 -19.8261 -55.3119 -62.1788 45.3062 -19.8261 45.3062 -9.89924 GPRESSAVG: 41085000 95.6502 -53.3492 -18.1995 -54.7619 -64.126 43.981 -18.9184 43.7511 -8.38405 TIMING: 41085000 CPU: 22222.1, 0.00925235/step Wall: 22222.1, 0.00925235/step, 22.9124 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41085000 1940.8921 10469.8957 6810.1135 83.4359 -81405.4326 473.1646 0.0000 0.0000 24328.9889 -37298.9419 309.1760 -61627.9308 -37118.8124 310.5412 -128.9491 -98.0533 349593.5913 8.4008 7.7134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41085000 WRITING COORDINATES TO DCD FILE AT STEP 41085000 WRITING COORDINATES TO RESTART FILE AT STEP 41085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41085500 -383.62 134.832 270.772 134.832 -151.97 -135.597 270.772 -135.597 1.68798 GPRESSURE: 41085500 -284.639 104.13 68.1511 88.4622 -98.2428 -120.794 342.314 39.7712 -131.223 PRESSAVG: 41085500 45.9273 -49.3738 6.98594 -49.3738 37.3957 38.9281 6.98594 38.9281 -1.66887 GPRESSAVG: 41085500 45.847 -49.961 8.78001 -50.0112 39.6636 40.1036 6.66697 39.1214 -2.97588 TIMING: 41085500 CPU: 22226.8, 0.00925866/step Wall: 22226.8, 0.00925866/step, 22.9267 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41085500 1896.6392 10467.8213 6893.1186 85.6569 -81298.9799 464.7427 0.0000 0.0000 24196.1042 -37294.8970 307.4872 -61491.0012 -37127.0290 310.0431 -177.9674 -171.3683 348733.0772 27.2180 27.5116 LDB: ============= START OF LOAD BALANCING ============== 22231.1 LDB: ============== END OF LOAD BALANCING =============== 22231.1 LDB: =============== DONE WITH MIGRATION ================ 22231.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22231.5 LDB: Largest compute 238 load 0.041369 is 12.5% of average load 0.329891 LDB: Average compute 0.011265 is 3.4% of average load 0.329891 LDB: TIME 22231.5 LOAD: AVG 0.329891 MAX 0.350913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22231.5 LOAD: AVG 0.329891 MAX 0.350913 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22231.5 LOAD: AVG 0.329891 MAX 0.346299 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22231.5 LDB: =============== DONE WITH MIGRATION ================ 22231.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41086000 -20.1655 184.223 -213.378 184.223 -58.8991 -1.23232 -213.378 -1.23231 150.831 GPRESSURE: 41086000 73.2038 122.932 -17.9068 249.688 9.78195 52.1172 27.179 -97.6669 25.076 PRESSAVG: 41086000 59.6473 -9.47303 7.2504 -9.47303 -12.2803 51.555 7.2504 51.555 -7.01908 GPRESSAVG: 41086000 57.1325 -9.29159 6.5355 -10.4248 -11.1478 49.7605 7.94025 51.3999 -5.52434 TIMING: 41086000 CPU: 22231.4, 0.00926033/step Wall: 22231.4, 0.00926033/step, 22.9296 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41086000 1888.3534 10459.8643 6849.4576 88.7094 -81664.7844 639.6551 0.0000 0.0000 24384.1925 -37354.5521 309.8775 -61738.7446 -37176.8994 309.9149 23.9221 36.0206 348675.0415 13.4493 13.4868 PRESSURE: 41086500 -316.259 118.142 77.9845 118.142 -76.0481 -14.5639 77.9845 -14.5639 307.529 GPRESSURE: 41086500 -83.3337 140.474 -31.8042 101.634 -188.205 154.348 374.434 192.802 256.761 PRESSAVG: 41086500 84.8045 -31.6935 -12.2245 -31.6935 -21.0065 20.0539 -12.2245 20.0539 -34.1385 GPRESSAVG: 41086500 85.7893 -33.9754 -13.5731 -30.7038 -21.1671 20.3377 -11.4697 19.0983 -33.2847 TIMING: 41086500 CPU: 22236, 0.0092692/step Wall: 22236, 0.0092692/step, 22.9503 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41086500 1900.3942 10618.9420 6842.9322 84.7650 -81812.3438 815.3533 0.0000 0.0000 24409.5903 -37140.3668 310.2003 -61549.9571 -36974.7791 310.4055 -28.2594 -4.9259 349957.1935 9.8865 10.4458 PRESSURE: 41087000 9.59318 278.815 88.1139 278.815 -917.986 -335.027 88.1139 -335.027 -301.188 GPRESSURE: 41087000 100.492 325.673 -67.3225 137.822 -917.281 -223.066 215.171 -177.69 -342.417 PRESSAVG: 41087000 -21.912 29.4215 -45.7593 29.4215 -44.0298 35.4988 -45.7593 35.4988 11.524 GPRESSAVG: 41087000 -22.4176 31.4028 -46.0932 30.6319 -43.4928 34.4917 -44.2111 34.6313 12.6666 TIMING: 41087000 CPU: 22240.7, 0.00928151/step Wall: 22240.7, 0.00928151/step, 22.9795 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41087000 1857.5104 10328.9825 6905.5616 87.9854 -81439.9827 559.6694 0.0000 0.0000 24261.6564 -37438.6172 308.3203 -61700.2735 -37261.6148 309.2262 -403.1936 -386.4021 350123.1933 -18.1393 -17.7479 LDB: ============= START OF LOAD BALANCING ============== 22245.9 LDB: ============== END OF LOAD BALANCING =============== 22245.9 LDB: =============== DONE WITH MIGRATION ================ 22245.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22246.3 LDB: Largest compute 282 load 0.040469 is 12.3% of average load 0.329487 LDB: Average compute 0.011258 is 3.4% of average load 0.329487 LDB: TIME 22246.3 LOAD: AVG 0.329487 MAX 0.352982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22246.3 LOAD: AVG 0.329487 MAX 0.352982 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22246.3 LOAD: AVG 0.329487 MAX 0.34735 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22246.3 LDB: =============== DONE WITH MIGRATION ================ 22246.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41087500 -172.335 -249.548 -95.8496 -249.548 -820.819 -417.165 -95.8496 -417.165 -30.6881 GPRESSURE: 41087500 -195.315 -74.8679 -258.265 -385.313 -707.529 -435.916 -155.112 -453.659 -95.4022 PRESSAVG: 41087500 51.3727 -21.4387 -56.8591 -21.4387 -38.5315 -25.8895 -56.8591 -25.8895 -22.3636 GPRESSAVG: 41087500 50.7475 -21.6441 -59.0287 -18.4777 -38.1408 -26.4998 -57.823 -25.9241 -22.5132 TIMING: 41087500 CPU: 22245.3, 0.00928358/step Wall: 22245.3, 0.00928358/step, 22.9833 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41087500 1925.4829 10470.7388 6927.2780 86.9333 -81292.6703 426.7357 0.0000 0.0000 24512.4753 -36943.0261 311.5077 -61455.5015 -36773.6569 310.7468 -341.2808 -332.7488 351134.8035 -3.1741 -3.3022 PRESSURE: 41088000 -206.234 131.764 -494.548 131.764 656.815 -264.92 -494.548 -264.92 337.232 GPRESSURE: 41088000 -109.952 164.215 -550.502 120.689 716.158 -204.037 -450.073 -337.616 255.462 PRESSAVG: 41088000 6.26559 -11.7507 -22.857 -11.7507 -50.6527 -28.9947 -22.857 -28.9947 12.1755 GPRESSAVG: 41088000 5.19412 -11.4021 -23.1363 -12.5508 -49.3807 -29.8378 -22.754 -27.1174 10.6138 TIMING: 41088000 CPU: 22250, 0.00927607/step Wall: 22250, 0.00927607/step, 22.9634 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41088000 1937.2384 10421.3885 6816.2215 98.1531 -81561.1514 830.4446 0.0000 0.0000 24313.5234 -37144.1819 308.9794 -61457.7053 -36970.4106 310.6500 262.6043 287.2228 350163.4351 -10.7372 -11.1909 PRESSURE: 41088500 103.556 19.5746 184.318 19.5746 120.556 118.036 184.318 118.036 -287.846 GPRESSURE: 41088500 126.182 61.7885 27.7472 10.3053 164.655 104.925 143.534 -10.8495 -242.251 PRESSAVG: 41088500 59.0967 31.6048 -16.3207 31.6048 -57.4269 7.28288 -16.3207 7.28288 -11.8436 GPRESSAVG: 41088500 59.0381 30.837 -15.5417 32.6245 -58.6556 8.00408 -15.8499 5.87015 -11.9897 TIMING: 41088500 CPU: 22254.6, 0.00923643/step Wall: 22254.6, 0.00923643/step, 22.864 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41088500 1905.3677 10484.9889 6817.1417 90.4180 -81264.3348 421.3500 0.0000 0.0000 24385.6979 -37159.3705 309.8966 -61545.0684 -36979.0036 311.1964 -21.2446 16.1955 349426.1026 -3.3912 -3.8691 LDB: ============= START OF LOAD BALANCING ============== 22260.7 LDB: ============== END OF LOAD BALANCING =============== 22260.7 LDB: =============== DONE WITH MIGRATION ================ 22260.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22261.1 LDB: Largest compute 3020 load 0.040849 is 12.4% of average load 0.328726 LDB: Average compute 0.011244 is 3.4% of average load 0.328726 LDB: TIME 22261.1 LOAD: AVG 0.328726 MAX 0.355704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22261.1 LOAD: AVG 0.328726 MAX 0.355704 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22261.1 LOAD: AVG 0.328726 MAX 0.346577 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22261.1 LDB: =============== DONE WITH MIGRATION ================ 22261.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41089000 -107.95 -301.304 -7.60127 -301.304 381.824 58.3488 -7.60127 58.3488 589.4 GPRESSURE: 41089000 9.5744 -313.437 -115.801 -236.89 487.807 273.437 128.534 -4.33621 495.973 PRESSAVG: 41089000 74.89 -4.33687 -40.3391 -4.33687 -31.9176 -39.2871 -40.3391 -39.2871 15.4141 GPRESSAVG: 41089000 75.0838 -4.56783 -40.1882 -4.46089 -33.5831 -41.531 -39.6326 -39.9983 14.8459 TIMING: 41089000 CPU: 22259.2, 0.0092878/step Wall: 22259.2, 0.0092878/step, 22.9899 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41089000 1885.4670 10471.6909 6904.7617 95.1283 -81504.1269 676.4244 0.0000 0.0000 24303.8091 -37166.8456 308.8560 -61470.6546 -36986.7815 310.1514 287.7580 331.1183 350446.9412 19.4622 18.7822 PRESSURE: 41089500 78.2237 -249.776 -133.962 -249.776 -208.319 190.725 -133.962 190.725 41.0448 GPRESSURE: 41089500 138.131 -194.741 -158.545 -336.985 -52.1963 156.482 -80.8237 202.347 -70.2773 PRESSAVG: 41089500 35.747 4.20083 18.1154 4.20083 -35.6539 23.3352 18.1154 23.3352 -14.6049 GPRESSAVG: 41089500 36.7306 4.71211 16.1996 2.8843 -35.3285 24.7607 20.6419 20.9204 -15.1632 TIMING: 41089500 CPU: 22263.9, 0.00927647/step Wall: 22263.9, 0.00927647/step, 22.9605 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41089500 1936.6798 10310.5121 6868.4730 90.9567 -81312.9453 624.3555 0.0000 0.0000 24296.8130 -37185.1552 308.7671 -61481.9682 -37014.7774 310.2359 -29.6836 5.2190 351667.2392 -4.8373 -4.5870 WRITING COORDINATES TO DCD FILE AT STEP 41090000 WRITING COORDINATES TO RESTART FILE AT STEP 41090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41090000 112.532 68.5231 -244.555 68.5231 273.103 6.43581 -244.555 6.43581 231.374 GPRESSURE: 41090000 -6.95068 -2.88394 -331.923 89.7704 279.503 105.845 -308.741 -50.6309 395.655 PRESSAVG: 41090000 18.8529 -30.5552 14.0143 -30.5552 0.23693 21.2165 14.0143 21.2165 5.88907 GPRESSAVG: 41090000 19.1135 -32.5174 13.6803 -28.4127 0.0498282 20.96 13.8381 22.4814 4.99003 TIMING: 41090000 CPU: 22268.5, 0.00932614/step Wall: 22268.5, 0.00932614/step, 23.0822 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41090000 1909.2798 10335.0420 6839.7523 88.3650 -81424.6979 560.4320 0.0000 0.0000 24430.7128 -37261.1139 310.4687 -61691.8267 -37086.7635 310.7122 205.6697 222.7357 351063.1196 8.3263 8.0511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41090000 PRESSURE: 41090500 172.277 373.146 55.2389 373.146 395.649 -273.728 55.2389 -273.728 6.07898 GPRESSURE: 41090500 244.152 325.524 59.8223 425.034 386.299 -283.208 -136.615 -161.956 52.0065 PRESSAVG: 41090500 4.1136 1.19524 -55.6512 1.19524 -67.438 -0.0766981 -55.6512 -0.0766981 -4.781 GPRESSAVG: 41090500 3.91351 0.196418 -54.5112 1.98798 -65.6666 2.22871 -54.788 -0.0850931 -3.68528 TIMING: 41090500 CPU: 22273.2, 0.00925325/step Wall: 22273.2, 0.00925325/step, 22.9005 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41090500 1934.9576 10447.9194 6859.0598 90.6695 -81633.1792 861.1026 0.0000 0.0000 24501.8867 -36937.5835 311.3732 -61439.4702 -36765.1106 310.4001 191.3350 227.4861 350110.7766 -22.7018 -21.8128 LDB: ============= START OF LOAD BALANCING ============== 22275.6 LDB: ============== END OF LOAD BALANCING =============== 22275.6 LDB: =============== DONE WITH MIGRATION ================ 22275.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22276 LDB: Largest compute 1404 load 0.041485 is 12.7% of average load 0.327871 LDB: Average compute 0.011218 is 3.4% of average load 0.327871 LDB: TIME 22276 LOAD: AVG 0.327871 MAX 0.354809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22276 LOAD: AVG 0.327871 MAX 0.354809 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22276 LOAD: AVG 0.327871 MAX 0.345696 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22276 LDB: =============== DONE WITH MIGRATION ================ 22276 Info: useSync: 1 useProxySync: 0 PRESSURE: 41091000 37.6609 -52.7303 -204.513 -52.7303 -253.51 104.57 -204.513 104.57 -181.901 GPRESSURE: 41091000 12.231 -218.027 -362.589 -96.0049 -175.871 60.2822 -153.571 74.9858 -127.332 PRESSAVG: 41091000 46.6822 21.8969 -35.75 21.8969 -42.1201 -13.73 -35.75 -13.73 -10.5033 GPRESSAVG: 41091000 47.9755 21.0182 -36.2901 21.8241 -41.1985 -15.6549 -35.9336 -13.2804 -11.4665 TIMING: 41091000 CPU: 22277.8, 0.00927514/step Wall: 22277.8, 0.00927514/step, 22.9534 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41091000 1961.3909 10473.3189 6872.1275 93.1905 -81450.3908 702.7408 0.0000 0.0000 24395.2324 -36952.3898 310.0178 -61347.6222 -36768.5772 311.5379 -132.5833 -96.9906 351636.8904 -1.9804 -1.5632 PRESSURE: 41091500 -161.469 -194.525 -52.3261 -194.525 403.953 -306.443 -52.3261 -306.443 93.2229 GPRESSURE: 41091500 -101.565 -66.9998 -61.746 -143.456 518.683 -324.576 15.5589 -363.951 -6.11046 PRESSAVG: 41091500 83.7159 -1.98435 24.6895 -1.98435 -62.1077 -61.3451 24.6895 -61.3451 18.97 GPRESSAVG: 41091500 82.913 -1.81333 25.4132 -2.97969 -63.6446 -60.2894 24.8219 -61.7664 20.7165 TIMING: 41091500 CPU: 22282.4, 0.00924758/step Wall: 22282.4, 0.00924758/step, 22.8839 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41091500 1893.5517 10360.4450 6873.7769 90.2244 -81529.3793 711.5521 0.0000 0.0000 24361.1025 -37238.7267 309.5841 -61599.8292 -37059.6310 310.5078 111.9023 137.0026 351423.8781 13.5261 13.3283 PRESSURE: 41092000 -169.788 165.102 53.7216 165.102 7.81212 -69.8188 53.7216 -69.8188 -391.867 GPRESSURE: 41092000 -10.8592 106.576 -161.687 15.4067 -38.5212 39.0424 113.988 -218.883 -390.347 PRESSAVG: 41092000 -29.2182 49.6323 6.38811 49.6323 37.4346 -26.6145 6.38811 -26.6145 -13.9245 GPRESSAVG: 41092000 -28.8242 50.1715 5.41437 48.91 37.67 -26.0695 8.06988 -27.6369 -13.5155 TIMING: 41092000 CPU: 22287, 0.00926591/step Wall: 22287, 0.00926591/step, 22.928 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41092000 1887.6616 10303.1491 6884.7999 90.0436 -81442.9563 662.0273 0.0000 0.0000 24336.2933 -37278.9817 309.2688 -61615.2749 -37097.6829 309.4588 -184.6144 -146.5760 350444.7916 -1.9027 -1.5566 LDB: ============= START OF LOAD BALANCING ============== 22290.4 LDB: ============== END OF LOAD BALANCING =============== 22290.4 LDB: =============== DONE WITH MIGRATION ================ 22290.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22290.8 LDB: Largest compute 1536 load 0.042133 is 12.9% of average load 0.327741 LDB: Average compute 0.011227 is 3.4% of average load 0.327741 LDB: TIME 22290.8 LOAD: AVG 0.327741 MAX 0.358324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22290.8 LOAD: AVG 0.327741 MAX 0.358324 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22290.8 LOAD: AVG 0.327741 MAX 0.345138 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22290.8 LDB: =============== DONE WITH MIGRATION ================ 22290.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41092500 -194.451 -14.467 -13.4665 -14.467 -209.818 -115.828 -13.4665 -115.828 184.694 GPRESSURE: 41092500 -116.431 -41.0794 24.0476 7.12553 -245.359 -61.9282 144.905 -105.437 130.589 PRESSAVG: 41092500 -70.26 14.1095 14.3724 14.1095 33.1067 -15.4179 14.3724 -15.4179 -30.0635 GPRESSAVG: 41092500 -70.5404 12.9784 17.3782 13.905 34.075 -17.126 15.4702 -13.8355 -29.9101 TIMING: 41092500 CPU: 22291.7, 0.00928008/step Wall: 22291.7, 0.00928008/step, 22.9618 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41092500 1915.3667 10360.4097 6827.7673 87.2811 -81722.8465 803.2307 0.0000 0.0000 24349.9877 -37378.8032 309.4428 -61728.7909 -37196.9953 309.6933 -73.1918 -77.0672 351518.9225 -22.4056 -22.1252 PRESSURE: 41093000 -85.7089 -90.1941 42.5477 -90.1941 -66.944 427.294 42.5477 427.294 391.307 GPRESSURE: 41093000 -88.5069 14.8431 211.462 -132.987 -19.0364 296.873 117.393 392.983 321.837 PRESSAVG: 41093000 -16.9609 -13.237 -16.5403 -13.237 91.2778 20.3755 -16.5403 20.3755 17.3738 GPRESSAVG: 41093000 -16.5249 -14.7648 -16.386 -11.725 91.9537 19.8824 -16.0716 20.5109 17.4624 TIMING: 41093000 CPU: 22296.3, 0.00929735/step Wall: 22296.3, 0.00929735/step, 23.0032 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41093000 1867.4979 10424.4103 6809.8389 85.3124 -81867.5623 745.4506 0.0000 0.0000 24411.5972 -37523.4550 310.2258 -61935.0522 -37338.7914 310.0678 79.5515 71.4314 349088.8422 30.5636 30.9637 PRESSURE: 41093500 -101.797 187.322 267.655 187.322 393.442 -79.6467 267.655 -79.6467 -161.853 GPRESSURE: 41093500 18.1198 3.07764 186.841 229.425 388.649 -105.507 123.492 -79.4198 -193.279 PRESSAVG: 41093500 26.8745 26.8031 82.1298 26.8031 -34.7294 53.3992 82.1298 53.3992 -11.7549 GPRESSAVG: 41093500 27.0864 29.7258 81.2976 26.8092 -36.1614 53.3608 80.948 52.7243 -10.8873 TIMING: 41093500 CPU: 22301, 0.00928584/step Wall: 22301, 0.00928584/step, 22.9734 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41093500 1931.6356 10471.6587 6867.5974 90.2864 -81619.5866 656.4790 0.0000 0.0000 24433.2777 -37168.6519 310.5013 -61601.9295 -36985.2193 309.8572 43.2641 71.1631 350477.6855 -6.5366 -6.6541 LDB: ============= START OF LOAD BALANCING ============== 22305.3 LDB: ============== END OF LOAD BALANCING =============== 22305.3 LDB: =============== DONE WITH MIGRATION ================ 22305.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22305.7 LDB: Largest compute 282 load 0.040696 is 12.4% of average load 0.328432 LDB: Average compute 0.011250 is 3.4% of average load 0.328432 LDB: TIME 22305.7 LOAD: AVG 0.328432 MAX 0.350829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22305.7 LOAD: AVG 0.328432 MAX 0.350829 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22305.7 LOAD: AVG 0.328432 MAX 0.345735 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22305.7 LDB: =============== DONE WITH MIGRATION ================ 22305.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41094000 -398.985 182.683 37.187 182.683 -383.147 238.283 37.187 238.283 -564.612 GPRESSURE: 41094000 -287.806 381.62 95.5726 212.51 -388.839 314.701 -118.937 18.2758 -576.416 PRESSAVG: 41094000 51.2051 29.7633 24.2712 29.7633 -54.9737 -22.5531 24.2712 -22.5531 -10.595 GPRESSAVG: 41094000 51.0998 28.7055 24.5856 28.1213 -53.174 -24.2751 24.3303 -22.4297 -10.8975 TIMING: 41094000 CPU: 22305.6, 0.00931635/step Wall: 22305.6, 0.00931635/step, 23.0476 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41094000 1922.5665 10279.1205 6885.9509 90.1052 -81377.5878 539.2745 0.0000 0.0000 24133.7106 -37526.8597 306.6943 -61660.5703 -37345.3351 308.7288 -448.9148 -417.6870 350566.6915 -4.7879 -4.3239 PRESSURE: 41094500 24.9989 118.799 203.737 118.799 80.6139 -39.7871 203.737 -39.7871 -70.1155 GPRESSURE: 41094500 169.673 174.02 51.4519 159.453 93.9018 -196.441 100.054 -192.85 -136.65 PRESSAVG: 41094500 15.5147 12.7232 -32.956 12.7232 -32.0032 8.17041 -32.956 8.17041 -3.07337 GPRESSAVG: 41094500 16.2324 13.0758 -33.9537 11.8351 -31.3071 7.80808 -30.7122 7.89636 -3.71272 TIMING: 41094500 CPU: 22310.3, 0.00926612/step Wall: 22310.3, 0.00926612/step, 22.9221 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41094500 1926.6199 10387.1319 6825.3982 102.1471 -81622.4825 716.2871 0.0000 0.0000 24295.4445 -37369.4537 308.7497 -61664.8982 -37194.5991 309.1648 11.8324 42.3086 351197.0788 -6.5206 -6.2625 WRITING COORDINATES TO DCD FILE AT STEP 41095000 WRITING COORDINATES TO RESTART FILE AT STEP 41095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41095000 243.201 -103.342 202.976 -103.342 -36.5623 262.17 202.976 262.17 -496.315 GPRESSURE: 41095000 31.1238 -101.379 156.842 -202.911 157.964 234.111 140.259 262.221 -442.068 PRESSAVG: 41095000 -23.5966 19.9252 -12.935 19.9252 -30.5758 -10.1121 -12.935 -10.1121 -23.0412 GPRESSAVG: 41095000 -23.5841 19.3795 -12.4889 21.3659 -32.1921 -11.8129 -13.7922 -12.7764 -22.1283 TIMING: 41095000 CPU: 22314.9, 0.00925629/step Wall: 22314.9, 0.00925628/step, 22.8964 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41095000 1961.4894 10466.6879 6921.4731 92.0272 -81733.1466 726.4495 0.0000 0.0000 24330.7373 -37234.2822 309.1982 -61565.0195 -37051.9587 309.1123 -96.5587 -84.3266 349651.5320 -25.7379 -25.9682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41095000 LDB: ============= START OF LOAD BALANCING ============== 22320.1 LDB: ============== END OF LOAD BALANCING =============== 22320.1 LDB: =============== DONE WITH MIGRATION ================ 22320.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22320.5 LDB: Largest compute 3310 load 0.039881 is 12.1% of average load 0.329059 LDB: Average compute 0.011250 is 3.4% of average load 0.329059 LDB: TIME 22320.5 LOAD: AVG 0.329059 MAX 0.349913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22320.5 LOAD: AVG 0.329059 MAX 0.349913 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22320.5 LOAD: AVG 0.329059 MAX 0.346744 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22320.5 LDB: =============== DONE WITH MIGRATION ================ 22320.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41095500 -160.104 -120.333 27.9851 -120.333 153.596 34.6595 27.9851 34.6595 218.609 GPRESSURE: 41095500 -80.3523 -61.6866 19.2302 -50.8082 36.4119 -41.0814 35.7992 -80.8254 412.181 PRESSAVG: 41095500 55.307 23.0629 -38.2535 23.0629 -20.4036 33.9416 -38.2535 33.9416 -1.92193 GPRESSAVG: 41095500 55.8126 23.2425 -36.431 23.516 -20.9006 32.8884 -37.7715 34.0061 -1.83253 TIMING: 41095500 CPU: 22319.5, 0.00927612/step Wall: 22319.5, 0.00927612/step, 22.9442 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41095500 1921.6123 10439.9218 6875.9653 100.0608 -81574.9263 606.8882 0.0000 0.0000 24203.0836 -37427.3942 307.5759 -61630.4778 -37261.4666 308.7887 70.7004 122.7468 349508.2608 10.9938 11.0265 PRESSURE: 41096000 -190.104 271.855 -314.666 271.855 -1117.41 -462.98 -314.666 -462.98 -114.014 GPRESSURE: 41096000 -232.948 459.203 -415.903 273.494 -946.526 -557.388 -299.262 -286.923 -127.448 PRESSAVG: 41096000 43.7546 24.9199 -69.182 24.9199 -76.8464 29.5055 -69.182 29.5055 -1.83192 GPRESSAVG: 41096000 42.5778 26.5894 -70.1373 24.9556 -76.2393 28.6992 -69.2632 28.8348 -3.31967 TIMING: 41096000 CPU: 22324.2, 0.00931104/step Wall: 22324.2, 0.00931104/step, 23.0293 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41096000 1899.6194 10447.0027 6908.0816 88.7994 -81661.2349 581.8620 0.0000 0.0000 24348.6595 -37387.2103 309.4259 -61735.8698 -37215.5270 309.2665 -473.8437 -435.6404 349842.4082 -11.6412 -12.3271 PRESSURE: 41096500 -26.9602 57.7228 241.085 57.7228 -669.913 55.8711 241.085 55.8711 -4.96953 GPRESSURE: 41096500 -84.299 169.958 88.0958 8.69456 -583.674 -34.991 433.841 -107.176 -10.2658 PRESSAVG: 41096500 64.142 33.591 22.3796 33.591 -65.7458 -2.01292 22.3796 -2.01292 8.86867 GPRESSAVG: 41096500 65.0036 33.5381 21.8173 32.8768 -66.9157 -0.289512 21.4616 -0.815841 9.87068 TIMING: 41096500 CPU: 22328.8, 0.00926494/step Wall: 22328.8, 0.00926494/step, 22.914 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41096500 1916.9494 10423.9996 6859.3378 88.4618 -81471.9283 576.2152 0.0000 0.0000 24297.4940 -37309.4706 308.7757 -61606.9645 -37137.4496 309.1184 -233.9475 -226.0797 351269.9774 2.4216 2.6529 LDB: ============= START OF LOAD BALANCING ============== 22335 LDB: ============== END OF LOAD BALANCING =============== 22335 LDB: =============== DONE WITH MIGRATION ================ 22335 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22335.4 LDB: Largest compute 282 load 0.040718 is 12.4% of average load 0.328706 LDB: Average compute 0.011240 is 3.4% of average load 0.328706 LDB: TIME 22335.4 LOAD: AVG 0.328706 MAX 0.351383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22335.4 LOAD: AVG 0.328706 MAX 0.351383 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22335.4 LOAD: AVG 0.328706 MAX 0.345912 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22335.4 LDB: =============== DONE WITH MIGRATION ================ 22335.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41097000 -251.288 24.6645 0.420099 24.6645 -58.6632 -50.1678 0.420099 -50.1678 -246.426 GPRESSURE: 41097000 -366.416 37.8995 -211.416 2.75032 2.09406 -360.144 -145.613 -15.435 -120.933 PRESSAVG: 41097000 71.7725 7.34792 -39.0698 7.34792 -65.8038 33.482 -39.0698 33.482 0.0499265 GPRESSAVG: 41097000 71.5098 5.43979 -38.8001 7.0013 -66.3015 31.947 -38.1734 32.7213 0.594819 TIMING: 41097000 CPU: 22333.5, 0.00926539/step Wall: 22333.5, 0.00926539/step, 22.9138 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41097000 1893.2098 10363.7433 6857.8837 79.3898 -81699.0700 647.1233 0.0000 0.0000 24192.6523 -37665.0678 307.4434 -61857.7201 -37484.5063 308.4515 -185.4591 -161.7518 350360.1098 2.0062 1.9344 PRESSURE: 41097500 -527.364 1.3559 -74.5427 1.3559 -14.0747 -37.3852 -74.5427 -37.3852 -353.565 GPRESSURE: 41097500 -370.894 46.9749 -96.9344 -77.4282 14.0074 -124.042 -92.4272 42.5182 -460.806 PRESSAVG: 41097500 33.4662 -33.5863 -7.25731 -33.5863 -36.7422 16.1933 -7.25731 16.1933 6.2225 GPRESSAVG: 41097500 34.2291 -33.0683 -7.21549 -32.8757 -37.3556 15.4648 -6.22495 18.1826 5.41266 TIMING: 41097500 CPU: 22338.1, 0.0092584/step Wall: 22338.1, 0.0092584/step, 22.8953 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41097500 1934.0640 10402.2706 6834.8921 96.7528 -81812.4221 777.2897 0.0000 0.0000 24248.0314 -37519.1215 308.1471 -61767.1529 -37336.0486 308.0665 -298.3347 -272.5641 351597.0006 0.9822 0.7620 PRESSURE: 41098000 119.344 -92.6785 86.6157 -92.6785 -439.106 -171.007 86.6157 -171.007 520.817 GPRESSURE: 41098000 248.287 13.486 131.463 43.6035 -239.609 -105.741 -119.04 -124.386 299.154 PRESSAVG: 41098000 -13.4909 1.58395 6.58367 1.58395 -1.26285 13.7076 6.58367 13.7076 14.5562 GPRESSAVG: 41098000 -11.3973 2.3122 7.79704 0.776096 1.03101 13.2678 6.62252 15.1299 12.4963 TIMING: 41098000 CPU: 22342.7, 0.00928244/step Wall: 22342.7, 0.00928244/step, 22.9534 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41098000 1885.3305 10523.0863 6920.4886 83.7315 -81648.0134 660.1348 0.0000 0.0000 24398.7105 -37176.5313 310.0620 -61575.2417 -37001.9484 309.8237 67.0183 102.6107 350281.9933 -0.0659 0.7100 PRESSURE: 41098500 559.555 -104.74 12.5088 -104.74 116.377 -330.843 12.5088 -330.843 579.555 GPRESSURE: 41098500 553.073 -56.1808 -25.3543 -245.543 183.22 -194.927 3.32595 -59.8389 617.729 PRESSAVG: 41098500 13.9598 -4.5794 52.3285 -4.5794 38.4049 2.7114 52.3285 2.7114 -10.3678 GPRESSAVG: 41098500 13.5488 -4.79568 50.9452 -4.76233 39.907 3.56672 52.0641 2.12479 -9.14346 TIMING: 41098500 CPU: 22347.4, 0.00925587/step Wall: 22347.4, 0.00925587/step, 22.8864 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41098500 1909.3228 10445.4230 6919.2317 82.9446 -81798.3780 702.2514 0.0000 0.0000 24541.6970 -37197.5075 311.8791 -61739.2045 -37010.3042 310.8028 418.4957 451.3408 349425.4693 13.9990 14.7708 LDB: ============= START OF LOAD BALANCING ============== 22349.8 LDB: ============== END OF LOAD BALANCING =============== 22349.8 LDB: =============== DONE WITH MIGRATION ================ 22349.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22350.2 LDB: Largest compute 238 load 0.040236 is 12.3% of average load 0.328296 LDB: Average compute 0.011231 is 3.4% of average load 0.328296 LDB: TIME 22350.2 LOAD: AVG 0.328296 MAX 0.352026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22350.2 LOAD: AVG 0.328296 MAX 0.352026 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22350.2 LOAD: AVG 0.328296 MAX 0.346128 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22350.2 LDB: =============== DONE WITH MIGRATION ================ 22350.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41099000 -72.2822 -256.414 -95.3387 -256.414 -426.95 89.4206 -95.3387 89.4206 -106.022 GPRESSURE: 41099000 -98.9921 -185.256 -82.3347 -72.5507 -399.291 148.848 -11.1822 64.4386 -62.6644 PRESSAVG: 41099000 -15.1706 -69.6728 35.7431 -69.6728 -9.73787 9.65513 35.7431 9.65513 -3.30713 GPRESSAVG: 41099000 -14.3352 -69.5825 35.6922 -72.6276 -9.00006 9.60562 36.9188 9.48723 -3.68754 TIMING: 41099000 CPU: 22352, 0.00923216/step Wall: 22352, 0.00923216/step, 22.8265 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41099000 1805.4925 10422.8889 6897.8970 92.6872 -81405.5778 693.6597 0.0000 0.0000 24232.7687 -37260.1838 307.9532 -61492.9524 -37080.8709 309.4059 -201.7512 -186.9824 351047.9543 -9.4052 -9.0076 PRESSURE: 41099500 -11.5643 32.0484 60.3584 32.0484 -395.102 10.1832 60.3584 10.1832 239.739 GPRESSURE: 41099500 -166.066 106.982 46.447 21.6402 -365.045 153.531 82.0336 83.9719 422.073 PRESSAVG: 41099500 31.7981 -37.8799 23.6852 -37.8799 -36.9421 29.0657 23.6852 29.0657 7.65728 GPRESSAVG: 41099500 32.4717 -36.3417 25.5378 -38.1168 -37.8415 29.0283 22.4481 28.7467 9.08126 TIMING: 41099500 CPU: 22356.6, 0.00922812/step Wall: 22356.6, 0.00922812/step, 22.8152 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41099500 1939.8066 10434.9478 6864.6241 81.4754 -81457.1790 776.4109 0.0000 0.0000 24455.7089 -36904.2052 310.7863 -61359.9142 -36722.5606 310.5646 -55.6424 -36.3460 351437.1544 0.8378 1.2372 WRITING COORDINATES TO DCD FILE AT STEP 41100000 WRITING COORDINATES TO RESTART FILE AT STEP 41100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41100000 -260.723 -1.3675 -33.3682 -1.3675 -236.916 398.026 -33.3682 398.026 269.519 GPRESSURE: 41100000 -266.457 -57.1084 155.467 99.0489 -125.853 254.696 -67.1627 257.872 189.902 PRESSAVG: 41100000 -7.19712 20.3253 -32.1965 20.3253 -22.1981 50.0943 -32.1965 50.0943 -8.16866 GPRESSAVG: 41100000 -7.51973 19.0439 -33.3254 20.4438 -19.8376 50.1902 -31.5698 48.9199 -9.39674 TIMING: 41100000 CPU: 22361.2, 0.00924502/step Wall: 22361.2, 0.00924502/step, 22.8557 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41100000 1877.7937 10357.0626 6921.2582 95.0263 -81460.7577 666.9013 0.0000 0.0000 24242.4588 -37300.2568 308.0763 -61542.7156 -37116.4311 310.6646 -76.0401 -67.4693 350461.9077 -12.5213 -12.2514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41100000 LDB: ============= START OF LOAD BALANCING ============== 22364.6 LDB: ============== END OF LOAD BALANCING =============== 22364.6 LDB: =============== DONE WITH MIGRATION ================ 22364.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22365 LDB: Largest compute 3020 load 0.041665 is 12.7% of average load 0.327647 LDB: Average compute 0.011239 is 3.4% of average load 0.327647 LDB: TIME 22365 LOAD: AVG 0.327647 MAX 0.354629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22365 LOAD: AVG 0.327647 MAX 0.354629 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22365 LOAD: AVG 0.327647 MAX 0.345121 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22365 LDB: =============== DONE WITH MIGRATION ================ 22365 Info: useSync: 1 useProxySync: 0 PRESSURE: 41100500 243.707 -395.22 -12.0558 -395.22 263.21 18.6506 -12.0558 18.6506 -373.692 GPRESSURE: 41100500 221.837 -294.53 -100.643 -209.378 314.456 -55.9737 141.006 -2.32665 -352.155 PRESSAVG: 41100500 5.40741 -9.03313 4.50055 -9.03313 28.5279 41.0366 4.50055 41.0366 2.33773 GPRESSAVG: 41100500 6.61438 -10.5348 2.69116 -10.3587 29.6653 41.3684 3.70778 42.7726 2.64835 TIMING: 41100500 CPU: 22365.9, 0.00929076/step Wall: 22365.9, 0.00929076/step, 22.9675 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41100500 1915.0132 10395.1754 6872.5480 74.9833 -81424.5813 645.2812 0.0000 0.0000 24398.1725 -37123.4077 310.0552 -61521.5802 -36944.2342 309.8033 44.4084 61.3792 351218.8318 12.0910 12.9760 PRESSURE: 41101000 83.0571 214.655 -338.542 214.655 -119.453 22.8546 -338.542 22.8546 191.936 GPRESSURE: 41101000 87.7686 94.2825 -398.336 132.956 -73.7493 -185.16 -312.16 38.7525 211.294 PRESSAVG: 41101000 14.2903 47.3858 -53.0554 47.3858 -22.6758 20.975 -53.0554 20.975 -1.60996 GPRESSAVG: 41101000 13.2354 48.8816 -52.3054 46.2206 -22.8912 21.1533 -52.5195 19.7707 -0.894011 TIMING: 41101000 CPU: 22370.5, 0.00926377/step Wall: 22370.5, 0.00926377/step, 22.8995 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41101000 1914.3483 10416.4004 6866.7093 94.6079 -81371.6981 607.6731 0.0000 0.0000 24395.0613 -37076.8978 310.0156 -61471.9591 -36896.7042 310.4209 51.8468 75.1044 350136.8304 -3.3318 -3.5166 PRESSURE: 41101500 -64.4466 -60.9572 314.658 -60.9572 247.539 160.92 314.658 160.92 -557.399 GPRESSURE: 41101500 36.5488 -36.9392 252.572 -104.443 162.956 342.463 422.139 124.131 -448.324 PRESSAVG: 41101500 70.009 -5.71806 -38.85 -5.71806 -33.3186 4.91824 -38.85 4.91824 -1.53889 GPRESSAVG: 41101500 69.912 -6.05778 -36.1741 -3.89418 -35.3872 4.84017 -39.8761 3.97419 0.164797 TIMING: 41101500 CPU: 22375.1, 0.00924177/step Wall: 22375.1, 0.00924177/step, 22.8439 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41101500 1900.1362 10328.2003 6873.1535 94.3544 -81219.0455 513.6576 0.0000 0.0000 24475.8373 -37033.7061 311.0421 -61509.5434 -36858.6249 309.7572 -124.7692 -82.9398 350123.5424 11.7172 11.5632 LDB: ============= START OF LOAD BALANCING ============== 22379.4 LDB: ============== END OF LOAD BALANCING =============== 22379.4 LDB: =============== DONE WITH MIGRATION ================ 22379.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22379.8 LDB: Largest compute 1404 load 0.041053 is 12.5% of average load 0.328410 LDB: Average compute 0.011250 is 3.4% of average load 0.328410 LDB: TIME 22379.8 LOAD: AVG 0.32841 MAX 0.352821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22379.8 LOAD: AVG 0.32841 MAX 0.352821 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22379.8 LOAD: AVG 0.32841 MAX 0.345804 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22379.8 LDB: =============== DONE WITH MIGRATION ================ 22379.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41102000 -90.2219 2.09882 46.2417 2.09882 -289.876 152.802 46.2417 152.802 -394.147 GPRESSURE: 41102000 -65.5407 116.949 29.8756 -54.145 -244.85 206.415 55.63 76.9798 -491.964 PRESSAVG: 41102000 32.25 48.5266 13.2489 48.5266 -21.5665 4.96612 13.2489 4.96612 41.6195 GPRESSAVG: 41102000 32.2576 46.0472 11.7489 47.5988 -21.9381 5.25895 11.5895 4.46684 41.3086 TIMING: 41102000 CPU: 22379.7, 0.00925321/step Wall: 22379.7, 0.00925321/step, 22.8708 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41102000 1966.9545 10404.6933 6863.9641 86.4204 -81631.9648 710.5963 0.0000 0.0000 24621.6831 -36977.6531 312.8956 -61599.3362 -36808.7831 310.3461 -258.0815 -267.4517 349371.4014 17.4344 17.2094 PRESSURE: 41102500 -277.349 50.5628 22.396 50.5628 -17.1151 140.014 22.396 140.014 465.546 GPRESSURE: 41102500 -177.033 7.06956 -53.4168 93.7496 103.057 37.0959 97.9003 213.762 309.14 PRESSAVG: 41102500 97.0286 2.99477 23.7139 2.99477 -19.4778 -26.7742 23.7139 -26.7742 19.1994 GPRESSAVG: 41102500 95.2692 6.35319 23.7098 0.767327 -18.783 -24.6132 25.0244 -28.0054 17.3678 TIMING: 41102500 CPU: 22384.3, 0.009232/step Wall: 22384.3, 0.009232/step, 22.8172 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41102500 1895.0094 10479.5567 6956.0689 82.3195 -81519.9287 621.8239 0.0000 0.0000 24492.4840 -36992.6663 311.2537 -61485.1503 -36822.8940 310.4418 57.0273 78.3880 349940.3183 32.2501 31.2847 PRESSURE: 41103000 -144.936 -131.368 -202.432 -131.368 400.029 254.677 -202.432 254.677 500.31 GPRESSURE: 41103000 -164.165 -5.96807 -140.485 -39.2495 450.108 333.056 -203.474 249.071 502.885 PRESSAVG: 41103000 39.7095 -63.7845 -37.5091 -63.7845 -65.6392 -67.0406 -37.5091 -67.0406 -4.2159 GPRESSAVG: 41103000 39.0933 -64.4559 -35.3978 -63.8164 -65.123 -65.4656 -39.1241 -68.1512 -4.60912 TIMING: 41103000 CPU: 22389, 0.00930637/step Wall: 22389, 0.00930637/step, 22.9997 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41103000 1890.9385 10430.5783 6873.4789 91.5596 -81645.7160 791.2940 0.0000 0.0000 24385.3329 -37182.5338 309.8920 -61567.8667 -37001.3871 310.5003 251.8010 262.9427 350554.4170 -10.0485 -10.2129 LDB: ============= START OF LOAD BALANCING ============== 22394.2 LDB: ============== END OF LOAD BALANCING =============== 22394.2 LDB: =============== DONE WITH MIGRATION ================ 22394.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22394.6 LDB: Largest compute 3083 load 0.042013 is 12.8% of average load 0.328999 LDB: Average compute 0.011259 is 3.4% of average load 0.328999 LDB: TIME 22394.6 LOAD: AVG 0.328999 MAX 0.353583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22394.6 LOAD: AVG 0.328999 MAX 0.353583 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22394.6 LOAD: AVG 0.328999 MAX 0.346763 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22394.6 LDB: =============== DONE WITH MIGRATION ================ 22394.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41103500 52.0506 -69.0202 -8.67797 -69.0202 -321.039 -264.708 -8.67797 -264.708 -383.977 GPRESSURE: 41103500 88.3649 -25.4858 27.6227 13.7533 -289.98 -221.467 -97.8267 -201.439 -376.797 PRESSAVG: 41103500 19.8893 -46.0686 36.0616 -46.0686 -36.5921 19.7209 36.0616 19.7209 26.714 GPRESSAVG: 41103500 20.4871 -45.286 34.5276 -45.7008 -36.4834 20.6351 35.5749 20.7666 27.8007 TIMING: 41103500 CPU: 22393.7, 0.00930737/step Wall: 22393.7, 0.00930737/step, 23.0008 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41103500 1892.1237 10435.4588 6832.0273 96.6705 -81434.1785 563.0949 0.0000 0.0000 24550.7881 -37064.0151 311.9946 -61614.8032 -36883.9122 310.6429 -217.6550 -192.8041 349525.2616 3.3371 3.9348 PRESSURE: 41104000 -111.734 47.3585 -15.3591 47.3585 94.997 234.683 -15.3591 234.683 230.408 GPRESSURE: 41104000 33.5839 -39.4758 57.7298 -152.724 7.9436 162.208 5.76169 193.493 225.951 PRESSAVG: 41104000 10.714 -51.0031 -3.2719 -51.0031 -2.65047 -33.6763 -3.2719 -33.6763 21.7286 GPRESSAVG: 41104000 9.13349 -51.4611 -1.87087 -52.8019 -3.18039 -33.2968 -3.77693 -34.9685 22.1105 TIMING: 41104000 CPU: 22398.3, 0.00926197/step Wall: 22398.3, 0.00926197/step, 22.8873 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41104000 1911.0895 10382.4309 6901.8465 93.9185 -81421.8129 665.7629 0.0000 0.0000 24251.1141 -37215.6504 308.1863 -61466.7646 -37043.2167 309.6646 71.2238 89.1594 349885.8262 9.9307 9.3545 PRESSURE: 41104500 76.3871 -153.586 -268.131 -153.586 -62.1827 167.961 -268.131 167.961 82.7643 GPRESSURE: 41104500 70.7386 -213.11 -350.57 -180.685 -27.1757 51.9864 -81.7198 51.9813 111.222 PRESSAVG: 41104500 30.9132 -28.3139 15.0853 -28.3139 -67.9492 -77.7856 15.0853 -77.7856 -6.53354 GPRESSAVG: 41104500 29.2872 -27.9486 13.7668 -29.0402 -68.3502 -78.5032 16.1526 -78.2021 -6.20231 TIMING: 41104500 CPU: 22402.9, 0.00927599/step Wall: 22402.9, 0.00927599/step, 22.9207 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41104500 1901.3617 10309.1192 6846.5020 81.7761 -81219.1062 494.1373 0.0000 0.0000 24405.0790 -37181.1310 310.1429 -61586.2100 -37002.1826 310.0045 32.3229 51.5949 350518.6657 -14.5232 -15.0884 LDB: ============= START OF LOAD BALANCING ============== 22409.1 LDB: ============== END OF LOAD BALANCING =============== 22409.1 LDB: =============== DONE WITH MIGRATION ================ 22409.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22409.5 LDB: Largest compute 854 load 0.041785 is 12.7% of average load 0.329099 LDB: Average compute 0.011264 is 3.4% of average load 0.329099 LDB: TIME 22409.5 LOAD: AVG 0.329099 MAX 0.361619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22409.5 LOAD: AVG 0.329099 MAX 0.361619 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22409.5 LOAD: AVG 0.329099 MAX 0.346824 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22409.5 LDB: =============== DONE WITH MIGRATION ================ 22409.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41105000 WRITING COORDINATES TO RESTART FILE AT STEP 41105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41105000 69.2096 -374.629 -230.528 -374.629 -32.2926 188.065 -230.528 188.065 -142.498 GPRESSURE: 41105000 -92.8164 -422.315 -245.143 -259.532 136.594 232.175 -114.65 52.1225 -54.8471 PRESSAVG: 41105000 68.0082 -46.0252 -55.8355 -46.0252 -41.8951 -48.5258 -55.8355 -48.5258 -3.72972 GPRESSAVG: 41105000 67.272 -43.5192 -55.4056 -46.1987 -42.3802 -47.2163 -54.185 -47.5822 -2.76323 TIMING: 41105000 CPU: 22407.6, 0.00937883/step Wall: 22407.6, 0.00937883/step, 23.1735 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41105000 1885.8564 10471.6240 6882.3645 104.7512 -81272.5867 527.2120 0.0000 0.0000 24435.6541 -36965.1246 310.5315 -61400.7787 -36790.8369 309.3805 -35.1936 -3.6899 350126.2289 7.4611 7.3762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41105000 PRESSURE: 41105500 -6.4394 -36.9592 121.676 -36.9592 149.918 289.277 121.676 289.277 61.4117 GPRESSURE: 41105500 6.33429 -143.133 6.01545 -91.5568 61.0385 217.805 12.0448 332.9 195.348 PRESSAVG: 41105500 26.4811 5.18495 -38.7775 5.18495 -64.2096 8.92655 -38.7775 8.92655 1.01891 GPRESSAVG: 41105500 27.3536 5.43022 -38.6938 5.11257 -64.1699 7.81112 -39.5251 10.6628 0.385647 TIMING: 41105500 CPU: 22412.2, 0.00920814/step Wall: 22412.2, 0.00920814/step, 22.7505 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41105500 1888.2403 10543.6635 6825.8013 91.3380 -81426.2077 582.5962 0.0000 0.0000 24438.8831 -37055.6853 310.5725 -61494.5684 -36868.6147 309.9364 68.2966 87.5736 350346.2157 -12.2365 -12.1436 PRESSURE: 41106000 701.047 56.14 -92.0939 56.14 -427.489 -162.436 -92.0939 -162.436 699.792 GPRESSURE: 41106000 627.045 -134.186 -58.8659 -122.586 -300.885 -43.9075 54.6459 -116.539 753.543 PRESSAVG: 41106000 -23.6448 22.3057 -24.1858 22.3057 -59.9757 -30.9798 -24.1858 -30.9798 -32.1183 GPRESSAVG: 41106000 -25.3855 20.8809 -24.0349 23.4724 -59.3751 -30.0687 -23.6935 -30.3349 -31.259 TIMING: 41106000 CPU: 22416.9, 0.00931315/step Wall: 22416.9, 0.00931315/step, 23.0087 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41106000 1905.6911 10413.6899 6880.6078 92.7582 -81176.5062 466.7682 0.0000 0.0000 24408.7954 -37008.1957 310.1901 -61416.9911 -36821.8538 311.1574 324.4501 359.9012 349790.9099 -38.5796 -38.6732 PRESSURE: 41106500 -310.762 -161.239 -309.329 -161.239 -584.399 97.8418 -309.329 97.8418 -194.808 GPRESSURE: 41106500 -316.769 -67.1596 -366.391 -161.315 -423.269 192.576 -244.36 137.562 -319.447 PRESSAVG: 41106500 38.457 -50.5188 -48.3028 -50.5188 -59.8372 -58.9237 -48.3028 -58.9237 -12.8892 GPRESSAVG: 41106500 39.3494 -51.1149 -49.7497 -50.7095 -59.4372 -61.705 -48.7862 -60.2713 -12.1278 TIMING: 41106500 CPU: 22421.5, 0.00920715/step Wall: 22421.5, 0.00920715/step, 22.7455 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41106500 1918.6019 10424.3419 6854.6944 98.3763 -81361.6915 576.5600 0.0000 0.0000 24551.3399 -36937.7771 312.0016 -61489.1170 -36757.1736 310.8316 -363.3232 -353.1615 350752.5745 -11.4232 -10.7385 LDB: ============= START OF LOAD BALANCING ============== 22423.9 LDB: ============== END OF LOAD BALANCING =============== 22423.9 LDB: =============== DONE WITH MIGRATION ================ 22423.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22424.3 LDB: Largest compute 1084 load 0.041662 is 12.6% of average load 0.329435 LDB: Average compute 0.011233 is 3.4% of average load 0.329435 LDB: TIME 22424.3 LOAD: AVG 0.329435 MAX 0.358892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22424.3 LOAD: AVG 0.329435 MAX 0.358892 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22424.3 LOAD: AVG 0.329435 MAX 0.347081 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22424.3 LDB: =============== DONE WITH MIGRATION ================ 22424.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41107000 -214.577 -191.279 6.28956 -191.279 27.6869 218.373 6.28956 218.373 204.475 GPRESSURE: 41107000 -20.0112 -98.8356 -70.2295 -57.2329 -105.069 290.211 13.3566 234.897 168.192 PRESSAVG: 41107000 90.6074 0.364689 34.3083 0.364689 -49.0868 -2.41364 34.3083 -2.41364 8.83831 GPRESSAVG: 41107000 88.8991 0.222153 34.0073 0.330106 -49.3687 -2.43608 35.7196 -0.587965 8.06441 TIMING: 41107000 CPU: 22426.1, 0.00927326/step Wall: 22426.1, 0.00927326/step, 22.9075 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41107000 1936.1349 10575.9867 6898.1896 84.7533 -81795.4982 635.4425 0.0000 0.0000 24241.2920 -37423.6991 308.0615 -61664.9911 -37256.7981 310.6208 5.8613 14.3709 349195.8325 16.7863 15.8649 PRESSURE: 41107500 -32.8095 197.713 -24.4662 197.713 -273.375 282.657 -24.4662 282.657 595.989 GPRESSURE: 41107500 -66.5901 116.72 117.733 272.569 -147.244 279.304 3.89452 153.617 613.136 PRESSAVG: 41107500 33.0742 6.16392 -7.82036 6.16392 14.9113 56.8934 -7.82036 56.8934 6.75616 GPRESSAVG: 41107500 32.1454 7.6254 -5.81414 5.1835 15.2181 56.5309 -9.27906 55.1612 5.04334 TIMING: 41107500 CPU: 22430.7, 0.00926482/step Wall: 22430.7, 0.00926482/step, 22.8854 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41107500 1953.0047 10377.2574 6825.3561 96.3698 -81476.3135 524.4378 0.0000 0.0000 24188.0945 -37511.7933 307.3855 -61699.8878 -37334.8711 309.4260 96.6014 133.1008 349583.6481 18.2472 17.4690 PRESSURE: 41108000 146.205 194.941 188.167 194.941 -30.8228 383.956 188.167 383.956 131.193 GPRESSURE: 41108000 73.6252 29.8256 157.282 -13.1057 118.3 357.211 -10.5139 470.836 107.495 PRESSAVG: 41108000 47.0525 -56.3307 13.231 -56.3307 -5.82467 73.4091 13.231 73.4091 -27.7842 GPRESSAVG: 41108000 45.9839 -55.6108 12.8949 -56.2671 -4.36864 72.9148 14.2158 73.1529 -26.5582 TIMING: 41108000 CPU: 22435.4, 0.00924251/step Wall: 22435.4, 0.00924251/step, 22.829 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41108000 1989.3624 10467.0243 6867.3188 94.9329 -81814.2096 682.8775 0.0000 0.0000 24461.1926 -37251.5010 310.8560 -61712.6936 -37071.8861 310.1165 82.1918 99.8069 348650.7394 4.4812 5.0190 LDB: ============= START OF LOAD BALANCING ============== 22438.7 LDB: ============== END OF LOAD BALANCING =============== 22438.7 LDB: =============== DONE WITH MIGRATION ================ 22438.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22439.1 LDB: Largest compute 1404 load 0.040351 is 12.2% of average load 0.330128 LDB: Average compute 0.011280 is 3.4% of average load 0.330128 LDB: TIME 22439.1 LOAD: AVG 0.330128 MAX 0.35275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22439.1 LOAD: AVG 0.330128 MAX 0.35275 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22439.1 LOAD: AVG 0.330128 MAX 0.347391 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22439.1 LDB: =============== DONE WITH MIGRATION ================ 22439.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41108500 99.9404 -41.8265 -24.7573 -41.8265 545.19 172.413 -24.7573 172.413 83.0895 GPRESSURE: 41108500 61.5476 -31.1037 -40.8048 26.9843 565.188 254.182 -3.81656 84.4788 177.97 PRESSAVG: 41108500 29.1619 3.83773 -8.24707 3.83773 -8.57997 11.4619 -8.24707 11.4619 35.7087 GPRESSAVG: 41108500 28.8092 3.22997 -8.97727 4.6926 -10.464 10.9781 -8.8592 12.9035 35.8624 TIMING: 41108500 CPU: 22440, 0.00923287/step Wall: 22440, 0.00923287/step, 22.8039 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41108500 1922.4651 10510.9426 6906.7372 84.8813 -81517.2778 584.7814 0.0000 0.0000 24462.5113 -37044.9588 310.8728 -61507.4701 -36883.3703 310.1910 242.7401 268.2352 349171.6764 18.7635 18.0692 PRESSURE: 41109000 -521.27 -60.2787 -105.108 -60.2787 227.146 -138.868 -105.108 -138.868 -98.7125 GPRESSURE: 41109000 -400.934 -55.011 17.881 174.534 253.747 -213.394 -121.231 -61.003 -158.643 PRESSAVG: 41109000 13.5039 34.4233 33.6963 34.4233 -10.7769 -9.4115 33.6963 -9.4115 1.38085 GPRESSAVG: 41109000 12.6329 32.972 35.1874 34.1036 -10.0691 -7.42742 33.8689 -9.74454 1.81821 TIMING: 41109000 CPU: 22444.6, 0.0092193/step Wall: 22444.6, 0.0092193/step, 22.7691 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41109000 1850.3704 10334.0986 6894.4995 99.3616 -81609.5339 554.7445 0.0000 0.0000 24374.5452 -37501.9140 309.7549 -61876.4592 -37320.5845 310.6127 -130.9453 -101.9431 349165.5256 1.3693 1.4607 PRESSURE: 41109500 626.872 132.77 343.052 132.77 637.122 61.6078 343.052 61.6078 537.081 GPRESSURE: 41109500 726.88 117.411 275.405 246.446 466.792 76.469 530.745 152.75 648.179 PRESSAVG: 41109500 28.7625 7.39805 60.0789 7.39805 -33.246 -20.1377 60.0789 -20.1377 -34.9896 GPRESSAVG: 41109500 27.6125 7.82161 57.9972 6.74202 -33.3833 -20.2632 59.1473 -20.3161 -35.3303 TIMING: 41109500 CPU: 22449.2, 0.00927618/step Wall: 22449.2, 0.00927617/step, 22.9083 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41109500 1914.2272 10418.8504 6851.9993 97.0317 -81927.3048 814.0329 0.0000 0.0000 24268.6782 -37562.4852 308.4095 -61831.1634 -37384.3149 308.5131 600.3585 613.9505 348310.8657 -13.1577 -13.7004 LDB: ============= START OF LOAD BALANCING ============== 22453.6 LDB: ============== END OF LOAD BALANCING =============== 22453.6 LDB: =============== DONE WITH MIGRATION ================ 22453.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22453.9 LDB: Largest compute 3319 load 0.041214 is 12.5% of average load 0.328964 LDB: Average compute 0.011251 is 3.4% of average load 0.328964 LDB: TIME 22453.9 LOAD: AVG 0.328964 MAX 0.360537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22453.9 LOAD: AVG 0.328964 MAX 0.360537 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22453.9 LOAD: AVG 0.328964 MAX 0.345994 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22453.9 LDB: =============== DONE WITH MIGRATION ================ 22453.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41110000 WRITING COORDINATES TO RESTART FILE AT STEP 41110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41110000 -325.151 -54.5142 22.7741 -54.5142 -333.857 268.653 22.7741 268.653 -336.823 GPRESSURE: 41110000 -272.741 -317.188 12.2002 70.5818 -414.053 487.48 63.3048 330.8 -247.685 PRESSAVG: 41110000 51.0976 -14.8518 7.06694 -14.8518 -21.5554 -14.1454 7.06694 -14.1454 19.0789 GPRESSAVG: 41110000 49.8276 -13.3508 7.3439 -14.3046 -24.1648 -16.0064 6.49359 -12.841 18.6016 TIMING: 41110000 CPU: 22453.9, 0.00931583/step Wall: 22453.9, 0.00931583/step, 23.0049 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41110000 1912.1200 10370.6045 6857.6314 82.4145 -81831.6259 768.8636 0.0000 0.0000 24359.3878 -37480.6041 309.5623 -61839.9919 -37309.2679 308.3755 -331.9437 -311.4931 349664.8401 16.2070 14.7548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41110000 PRESSURE: 41110500 -263.3 17.6473 43.4565 17.6473 133.737 -15.2119 43.4565 -15.2119 136.092 GPRESSURE: 41110500 -163.533 -18.6888 -79.6141 -99.4655 99.7946 -55.5113 275.053 -85.9654 185.43 PRESSAVG: 41110500 43.3742 -18.6448 -17.149 -18.6448 -41.7069 -19.9233 -17.149 -19.9233 -2.26371 GPRESSAVG: 41110500 42.1859 -18.2731 -16.4293 -18.1132 -42.8461 -18.9414 -15.8447 -19.859 -1.68322 TIMING: 41110500 CPU: 22458.5, 0.00927891/step Wall: 22458.5, 0.00927891/step, 22.9125 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41110500 1899.4536 10431.5217 6885.9068 73.6067 -81328.2896 563.4631 0.0000 0.0000 24259.4436 -37214.8942 308.2922 -61474.3378 -37049.7736 309.3691 2.1765 40.5641 351411.6131 -0.1988 -0.7811 PRESSURE: 41111000 407.386 319.639 -5.58301 319.639 -143.696 -388.624 -5.58301 -388.624 292.085 GPRESSURE: 41111000 380.22 148.074 -32.7771 275.754 -91.583 -184.384 108.537 -488.141 263.233 PRESSAVG: 41111000 -7.19525 37.0967 -44.2114 37.0967 3.98133 -0.791816 -44.2114 -0.791816 5.68922 GPRESSAVG: 41111000 -8.795 38.3209 -45.1222 35.9434 4.02963 -1.83809 -45.3501 -1.1614 5.35993 TIMING: 41111000 CPU: 22463.2, 0.00925666/step Wall: 22463.2, 0.00925666/step, 22.8562 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41111000 1920.4239 10362.2688 6845.6409 90.5632 -81730.0600 683.3175 0.0000 0.0000 24421.9512 -37405.8945 310.3573 -61827.8457 -37233.4252 310.6451 185.2584 183.9568 349267.8673 0.8251 0.1982 LDB: ============= START OF LOAD BALANCING ============== 22468.4 LDB: ============== END OF LOAD BALANCING =============== 22468.4 LDB: =============== DONE WITH MIGRATION ================ 22468.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22468.7 LDB: Largest compute 1316 load 0.041595 is 12.6% of average load 0.329028 LDB: Average compute 0.011245 is 3.4% of average load 0.329028 LDB: TIME 22468.7 LOAD: AVG 0.329028 MAX 0.35632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22468.7 LOAD: AVG 0.329028 MAX 0.35632 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22468.8 LOAD: AVG 0.329028 MAX 0.346327 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22468.8 LDB: =============== DONE WITH MIGRATION ================ 22468.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41111500 7.83548 284.419 -195.222 284.419 -79.2801 -22.8297 -195.222 -22.8297 -34.4872 GPRESSURE: 41111500 112.726 242.328 -251.604 304.898 -146.658 -132.458 -329.704 -26.7899 9.21358 PRESSAVG: 41111500 123.711 -4.5582 -40.1769 -4.5582 -109.773 -44.5261 -40.1769 -44.5261 0.122045 GPRESSAVG: 41111500 124.201 -4.92475 -38.8481 -2.38614 -110.112 -45.811 -41.6165 -45.3489 0.733461 TIMING: 41111500 CPU: 22467.8, 0.00923937/step Wall: 22467.8, 0.00923937/step, 22.8123 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41111500 1874.4652 10357.9254 6863.0112 94.4456 -81337.2066 452.4771 0.0000 0.0000 24562.3086 -37132.5734 312.1410 -61694.8821 -36958.2028 310.4476 -35.3106 -8.2395 349828.5420 4.6865 4.9407 PRESSURE: 41112000 23.7731 -255.551 227.385 -255.551 100.52 112.18 227.385 112.18 11.9387 GPRESSURE: 41112000 -88.2621 -218.325 173.705 -274.165 212.034 40.0163 233.982 149.231 47.8537 PRESSAVG: 41112000 94.5934 31.4403 41.7483 31.4403 -54.3474 -19.9005 41.7483 -19.9005 -7.30869 GPRESSAVG: 41112000 94.3392 32.3182 38.9883 30.8825 -55.0137 -19.1577 42.6734 -20.7854 -7.11728 TIMING: 41112000 CPU: 22472.4, 0.00922584/step Wall: 22472.4, 0.00922584/step, 22.7776 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41112000 1814.2838 10443.2240 6856.4093 92.0512 -81240.6682 527.1134 0.0000 0.0000 24236.6783 -37270.9083 308.0029 -61507.5865 -37093.3016 309.4922 45.4107 57.2084 351919.4141 10.9791 10.7361 PRESSURE: 41112500 -255.981 195.687 -140.49 195.687 -328.589 -58.8145 -140.49 -58.8145 41.2027 GPRESSURE: 41112500 -58.5539 196.931 57.1991 38.2118 -251.29 85.4258 -213.17 -54.1823 -141.953 PRESSAVG: 41112500 27.6676 -15.6455 21.6432 -15.6455 -64.1606 -0.805058 21.6432 -0.805058 -13.6988 GPRESSAVG: 41112500 27.7267 -15.7277 22.427 -16.3875 -64.1664 0.376821 20.7926 0.512933 -13.6904 TIMING: 41112500 CPU: 22477, 0.00921985/step Wall: 22477, 0.00921985/step, 22.7615 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41112500 1946.0697 10353.7806 6827.8416 90.6420 -81336.9338 512.4218 0.0000 0.0000 24232.6794 -37373.4986 307.9520 -61606.1780 -37201.1901 309.5508 -181.1223 -150.5989 351693.3436 -16.7306 -16.7100 LDB: ============= START OF LOAD BALANCING ============== 22483.1 LDB: ============== END OF LOAD BALANCING =============== 22483.1 LDB: =============== DONE WITH MIGRATION ================ 22483.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22483.5 LDB: Largest compute 1316 load 0.043082 is 13.1% of average load 0.327689 LDB: Average compute 0.011219 is 3.4% of average load 0.327689 LDB: TIME 22483.5 LOAD: AVG 0.327689 MAX 0.355166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22483.5 LOAD: AVG 0.327689 MAX 0.355166 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22483.5 LOAD: AVG 0.327689 MAX 0.34481 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22483.5 LDB: =============== DONE WITH MIGRATION ================ 22483.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41113000 241.955 161.777 -67.6938 161.777 -193.863 -111.967 -67.6938 -111.967 148.359 GPRESSURE: 41113000 314.702 283.06 -140.479 87.5714 -51.9046 -196.978 -58.9688 -131.363 37.0514 PRESSAVG: 41113000 51.1883 6.40452 12.6996 6.40452 -12.0844 -7.11586 12.6996 -7.11586 -12.755 GPRESSAVG: 41113000 49.4984 6.14295 11.859 7.41535 -12.1309 -7.62371 14.6546 -7.61731 -11.7087 TIMING: 41113000 CPU: 22481.6, 0.00924204/step Wall: 22481.6, 0.00924204/step, 22.815 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41113000 1830.3182 10343.1448 6812.1188 90.7684 -81588.4915 733.4704 0.0000 0.0000 24285.3184 -37493.3524 308.6210 -61778.6708 -37318.2672 308.7513 65.4836 99.9496 350374.5315 8.7829 8.5529 PRESSURE: 41113500 18.6716 363.441 103.744 363.441 826.454 -290.636 103.744 -290.636 -417.193 GPRESSURE: 41113500 -19.4109 251.6 147.484 366.87 704.142 -190.012 -76.7008 -107.967 -243.61 PRESSAVG: 41113500 22.8661 15.3718 -2.99346 15.3718 -19.8869 22.6298 -2.99346 22.6298 -11.3778 GPRESSAVG: 41113500 22.7744 13.609 -2.67539 15.9415 -20.6001 23.2639 -2.25363 23.2869 -12.1021 TIMING: 41113500 CPU: 22486.3, 0.0092708/step Wall: 22486.3, 0.0092708/step, 22.8847 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41113500 1901.9846 10390.8103 6793.5965 79.9111 -81856.4041 754.6351 0.0000 0.0000 24363.3515 -37572.1150 309.6126 -61935.4665 -37400.5077 307.9179 142.6441 147.0402 348201.4917 -2.7995 -3.3093 PRESSURE: 41114000 135.941 -199.658 -266.222 -199.658 -250.738 -6.92183 -266.222 -6.92183 -227.575 GPRESSURE: 41114000 119.717 -157.245 -98.5598 -115.106 -184.734 17.5 -515.615 105.35 -168.841 PRESSAVG: 41114000 65.5488 7.90167 10.1913 7.90167 -87.3981 10.9347 10.1913 10.9347 -1.97528 GPRESSAVG: 41114000 66.0742 9.22082 11.4657 7.76842 -87.6358 9.57036 9.17165 11.4803 -1.61339 TIMING: 41114000 CPU: 22490.9, 0.00924839/step Wall: 22490.9, 0.00924839/step, 22.8281 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41114000 1919.4906 10483.9986 6825.5590 87.0726 -81636.4681 647.4998 0.0000 0.0000 24387.3163 -37285.5313 309.9172 -61672.8476 -37105.3865 309.1202 -114.1239 -77.9528 350056.7923 -7.9415 -7.7250 PRESSURE: 41114500 -251.373 136.126 -23.7441 136.126 -366.221 -211.302 -23.7441 -211.302 -291.766 GPRESSURE: 41114500 -153.209 108.258 23.7184 141.895 -361.784 -247.794 -140.379 -110.051 -231.576 PRESSAVG: 41114500 -52.5881 15.7114 23.8487 15.7114 14.6819 7.87008 23.8487 7.87008 -14.0545 GPRESSAVG: 41114500 -51.301 15.9533 24.2882 16.0748 16.4141 7.84277 23.726 6.22987 -13.276 TIMING: 41114500 CPU: 22495.5, 0.00923911/step Wall: 22495.5, 0.00923911/step, 22.8039 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41114500 1895.7439 10325.6214 6807.3444 97.6014 -81292.3798 613.0080 0.0000 0.0000 24382.6877 -37170.3730 309.8584 -61553.0606 -36995.0364 309.3478 -303.1203 -248.8565 351267.5370 -17.3202 -16.0543 LDB: ============= START OF LOAD BALANCING ============== 22498 LDB: ============== END OF LOAD BALANCING =============== 22498 LDB: =============== DONE WITH MIGRATION ================ 22498 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22498.3 LDB: Largest compute 798 load 0.039856 is 12.2% of average load 0.327522 LDB: Average compute 0.011207 is 3.4% of average load 0.327522 LDB: TIME 22498.3 LOAD: AVG 0.327522 MAX 0.347355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22498.3 LOAD: AVG 0.327522 MAX 0.347355 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22498.3 LOAD: AVG 0.327522 MAX 0.345176 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22498.3 LDB: =============== DONE WITH MIGRATION ================ 22498.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41115000 WRITING COORDINATES TO RESTART FILE AT STEP 41115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41115000 -244.353 51.0665 72.4711 51.0665 -403.724 46.2718 72.4711 46.2718 91.3138 GPRESSURE: 41115000 -324.956 -75.1333 17.6739 73.9032 -321.745 53.1225 -103.337 -82.9542 163.206 PRESSAVG: 41115000 47.8105 -21.0428 26.0202 -21.0428 -49.0862 60.9332 26.0202 60.9332 -14.8155 GPRESSAVG: 41115000 49.1174 -21.5812 23.5637 -19.5938 -50.8327 60.0093 26.684 61.013 -15.5494 TIMING: 41115000 CPU: 22500.1, 0.00927199/step Wall: 22500.1, 0.00927199/step, 22.8838 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41115000 1862.3841 10464.1234 6836.7772 92.2282 -81144.6536 371.7826 0.0000 0.0000 24238.3826 -37278.9756 308.0245 -61517.3582 -37104.2560 309.2137 -185.5877 -161.1651 349517.5147 -5.3637 -5.7549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41115000 PRESSURE: 41115500 154.422 -130.08 -140.633 -130.08 -304.146 -178.143 -140.633 -178.143 641.456 GPRESSURE: 41115500 207.21 -1.11223 -85.5411 -82.2124 -188.435 -224.537 -148.561 -150.782 534.552 PRESSAVG: 41115500 -7.92842 -51.3213 -6.66634 -51.3213 -58.9628 2.39961 -6.66634 2.39961 -21.5713 GPRESSAVG: 41115500 -7.34252 -52.1288 -5.42527 -49.6553 -58.7256 2.89338 -5.98218 1.57342 -23.0381 TIMING: 41115500 CPU: 22504.8, 0.00925791/step Wall: 22504.8, 0.00925791/step, 22.8477 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41115500 1925.0868 10381.7954 6903.6790 83.9828 -81356.9118 596.4714 0.0000 0.0000 24345.6161 -37120.2804 309.3873 -61465.8965 -36943.7867 309.5543 163.9104 184.4422 348222.8053 -29.4875 -29.7021 PRESSURE: 41116000 -237.98 357.431 -35.003 357.431 72.8143 264.946 -35.003 264.946 205.401 GPRESSURE: 41116000 -182.226 422.895 22.8318 268.875 96.2084 208.227 10.432 336.318 156.324 PRESSAVG: 41116000 37.8072 9.34126 10.1083 9.34126 -3.21817 9.93224 10.1083 9.93224 11.1781 GPRESSAVG: 41116000 37.8218 12.2035 9.01832 9.46729 -3.31235 10.6837 11.4094 11.8071 12.2838 TIMING: 41116000 CPU: 22509.4, 0.0092224/step Wall: 22509.4, 0.0092224/step, 22.7588 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41116000 1924.9738 10465.1742 6852.6919 88.2987 -81427.3460 671.0015 0.0000 0.0000 24538.4567 -36886.7492 311.8379 -61425.2060 -36711.2290 310.4726 13.4116 23.4354 350112.8365 15.2557 15.5977 LDB: ============= START OF LOAD BALANCING ============== 22512.8 LDB: ============== END OF LOAD BALANCING =============== 22512.8 LDB: =============== DONE WITH MIGRATION ================ 22512.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22513.1 LDB: Largest compute 3084 load 0.044443 is 13.5% of average load 0.329324 LDB: Average compute 0.011271 is 3.4% of average load 0.329324 LDB: TIME 22513.1 LOAD: AVG 0.329324 MAX 0.359022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22513.1 LOAD: AVG 0.329324 MAX 0.359022 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22513.1 LOAD: AVG 0.329324 MAX 0.347042 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22513.1 LDB: =============== DONE WITH MIGRATION ================ 22513.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41116500 -843.944 150.156 46.2551 150.156 -854.325 39.1688 46.2551 39.1688 607.126 GPRESSURE: 41116500 -719.985 118.236 137.416 98.1171 -844.402 41.0954 177.906 -44.8054 542.877 PRESSAVG: 41116500 46.6281 26.4913 18.9005 26.4913 -38.6442 -8.81512 18.9005 -8.81512 29.9196 GPRESSAVG: 41116500 45.5988 24.9752 19.3989 26.4661 -38.4025 -8.89649 22.1806 -8.15807 28.534 TIMING: 41116500 CPU: 22514, 0.00925113/step Wall: 22514, 0.00925113/step, 22.8284 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41116500 1939.8405 10346.2143 6877.6501 78.5961 -81345.2551 437.4329 0.0000 0.0000 24454.3625 -37211.1587 310.7692 -61665.5212 -37033.0806 310.0280 -363.7145 -340.5032 350824.4719 12.6345 11.9101 PRESSURE: 41117000 -89.4537 282.671 -39.4409 282.671 48.9403 -366.54 -39.4409 -366.54 -293.724 GPRESSURE: 41117000 -102.27 202.098 34.8212 129.055 22.3757 -349.447 -261.205 -275.416 -194.606 PRESSAVG: 41117000 59.5085 -23.7696 21.9883 -23.7696 -95.5582 14.3874 21.9883 14.3874 -6.15725 GPRESSAVG: 41117000 59.9217 -23.4492 22.3439 -23.9344 -95.747 16.3984 19.0156 12.9132 -6.41209 TIMING: 41117000 CPU: 22518.6, 0.00919426/step Wall: 22518.6, 0.00919426/step, 22.6868 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41117000 1930.7021 10418.8609 6882.5680 76.0359 -81418.4070 539.2194 0.0000 0.0000 24261.1695 -37309.8513 308.3141 -61571.0207 -37137.6972 309.5159 -111.4126 -91.5002 350793.0857 -14.0690 -14.0791 PRESSURE: 41117500 560.062 -120.965 -117.277 -120.965 -262.351 -286.053 -117.277 -286.053 -945.206 GPRESSURE: 41117500 419.149 52.1704 -20.3298 7.97274 -216.433 -124.261 21.6802 -275.991 -801.78 PRESSAVG: 41117500 29.9537 -6.41992 28.9508 -6.41992 2.06664 12.2219 28.9508 12.2219 21.9351 GPRESSAVG: 41117500 32.2166 -5.72778 27.6892 -5.40362 3.08686 11.5853 30.1326 10.9443 22.0555 TIMING: 41117500 CPU: 22523.2, 0.00920328/step Wall: 22523.2, 0.00920328/step, 22.7078 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41117500 1920.3655 10431.6480 6852.2693 90.2940 -81564.3828 606.2102 0.0000 0.0000 24321.8560 -37341.7398 309.0853 -61663.5958 -37158.2503 309.2134 -215.8315 -199.6881 350511.1454 17.9852 19.1197 LDB: ============= START OF LOAD BALANCING ============== 22527.5 LDB: ============== END OF LOAD BALANCING =============== 22527.5 LDB: =============== DONE WITH MIGRATION ================ 22527.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22527.9 LDB: Largest compute 1404 load 0.042688 is 13.0% of average load 0.328729 LDB: Average compute 0.011251 is 3.4% of average load 0.328729 LDB: TIME 22527.9 LOAD: AVG 0.328729 MAX 0.351636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22527.9 LOAD: AVG 0.328729 MAX 0.351636 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22527.9 LOAD: AVG 0.328729 MAX 0.346543 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22527.9 LDB: =============== DONE WITH MIGRATION ================ 22527.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41118000 -48.7884 314.02 -310.857 314.02 37.6876 -263.261 -310.857 -263.261 -257.865 GPRESSURE: 41118000 -239.885 136.175 -203.949 294.542 69.2185 -223.337 -345.453 -164.899 -38.525 PRESSAVG: 41118000 -51.4508 58.6959 79.7086 58.6959 23.0785 -37.8374 79.7086 -37.8374 7.68543 GPRESSAVG: 41118000 -52.1689 57.6376 79.7166 58.4553 23.2695 -36.9132 77.9328 -37.3254 6.78452 TIMING: 41118000 CPU: 22527.8, 0.00928082/step Wall: 22527.8, 0.00928082/step, 22.8978 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41118000 1974.0246 10379.9212 6872.7023 82.6925 -81818.9703 802.9214 0.0000 0.0000 24416.0765 -37290.6319 310.2827 -61706.7084 -37110.7701 309.4028 -89.6553 -69.7305 349864.5694 -6.8956 -7.3716 PRESSURE: 41118500 -19.1021 -125.648 -49.7462 -125.648 118.318 149.826 -49.7462 149.826 -44.015 GPRESSURE: 41118500 46.1114 -97.36 13.9837 -5.03808 81.1618 3.46675 -30.7532 35.1403 -7.36963 PRESSAVG: 41118500 -4.74763 44.5216 21.8837 44.5216 34.0842 13.0357 21.8837 13.0357 26.0451 GPRESSAVG: 41118500 -4.71561 44.031 21.656 44.3097 34.5022 11.3131 23.9685 14.2977 25.811 TIMING: 41118500 CPU: 22532.5, 0.00924669/step Wall: 22532.5, 0.00924669/step, 22.8124 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41118500 1880.6481 10441.6727 6905.5929 98.8843 -81462.6572 639.2798 0.0000 0.0000 24422.8693 -37073.7100 310.3690 -61496.5794 -36898.6435 309.5199 18.4004 39.9678 350411.3669 18.4606 18.5325 PRESSURE: 41119000 578.574 310.234 261.624 310.234 307.746 -135.626 261.624 -135.626 652.22 GPRESSURE: 41119000 585.447 266.075 351.974 349.384 412.508 -217.232 65.495 -25.3403 633.798 PRESSAVG: 41119000 -23.1441 40.4439 41.4272 40.4439 26.728 0.450956 41.4272 0.450956 19.6905 GPRESSAVG: 41119000 -21.937 41.297 43.5497 41.2597 25.0848 1.83266 40.7645 0.323999 19.9323 TIMING: 41119000 CPU: 22537.1, 0.00924743/step Wall: 22537.1, 0.00924743/step, 22.8129 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41119000 1863.0374 10379.4178 6811.6837 82.9593 -81448.0839 671.0963 0.0000 0.0000 24548.0567 -37091.8328 311.9599 -61639.8894 -36904.9761 310.4203 512.8468 543.9175 350178.9490 7.7581 7.6934 LDB: ============= START OF LOAD BALANCING ============== 22542.3 LDB: ============== END OF LOAD BALANCING =============== 22542.3 LDB: =============== DONE WITH MIGRATION ================ 22542.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22542.7 LDB: Largest compute 3084 load 0.041791 is 12.7% of average load 0.327814 LDB: Average compute 0.011224 is 3.4% of average load 0.327814 LDB: TIME 22542.7 LOAD: AVG 0.327814 MAX 0.35362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22542.7 LOAD: AVG 0.327814 MAX 0.35362 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22542.7 LOAD: AVG 0.327814 MAX 0.345563 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22542.7 LDB: =============== DONE WITH MIGRATION ================ 22542.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41119500 -104.623 -233.377 68.9126 -233.377 -437.654 20.6764 68.9126 20.6764 -166.408 GPRESSURE: 41119500 -38.2011 -159.654 -11.8271 -188.076 -381.702 58.9174 -118.155 -215.172 -246.938 PRESSAVG: 41119500 12.7364 19.2788 -55.4328 19.2788 -3.39323 -13.8208 -55.4328 -13.8208 -17.1747 GPRESSAVG: 41119500 11.9057 18.039 -55.6754 21.3058 -3.54171 -13.8539 -54.3351 -14.9178 -17.6682 TIMING: 41119500 CPU: 22541.7, 0.00929338/step Wall: 22541.7, 0.00929338/step, 22.925 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41119500 1892.9176 10458.1608 6830.9024 73.4497 -81550.4573 532.5188 0.0000 0.0000 24707.5527 -37054.9551 313.9868 -61762.5078 -36872.4570 310.9781 -236.2283 -222.2804 350097.8726 -2.6105 -3.1014 WRITING COORDINATES TO DCD FILE AT STEP 41120000 WRITING COORDINATES TO RESTART FILE AT STEP 41120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41120000 -374.337 -155.814 201.327 -155.814 -609.049 -187.1 201.327 -187.099 -419.618 GPRESSURE: 41120000 -420.21 -189.348 189.034 -121.361 -683.39 -116.424 200.001 -221.616 -340.603 PRESSAVG: 41120000 -21.9379 64.4823 6.81121 64.4823 60.1718 -7.04124 6.81121 -7.04124 13.7555 GPRESSAVG: 41120000 -22.1282 67.3594 6.94905 65.218 60.339 -7.89728 5.15319 -6.03416 14.5989 TIMING: 41120000 CPU: 22546.4, 0.00933004/step Wall: 22546.4, 0.00933004/step, 23.0141 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41120000 1937.6069 10461.8601 6834.4896 86.6143 -81518.8254 404.2603 0.0000 0.0000 24431.7482 -37362.2459 310.4818 -61793.9941 -37186.5536 309.8468 -467.6680 -481.4008 349623.1449 17.3298 17.6032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41120000 PRESSURE: 41120500 -343.923 251.765 -116.165 251.765 -225.441 138.901 -116.165 138.901 -370.832 GPRESSURE: 41120500 -397.809 202.456 -127.805 110.102 -264.573 165.52 -309.123 250.328 -196.037 PRESSAVG: 41120500 19.2764 40.8127 17.8238 40.8127 7.46421 30.887 17.8238 30.887 19.5096 GPRESSAVG: 41120500 18.7336 42.1985 18.9283 40.0416 7.82071 31.5981 19.4146 31.4597 20.3415 TIMING: 41120500 CPU: 22551, 0.00926983/step Wall: 22551, 0.00926983/step, 22.8643 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41120500 1897.3092 10469.3699 6928.9620 99.2735 -81644.0153 638.9315 0.0000 0.0000 24460.5289 -37149.6404 310.8476 -61610.1692 -36971.0838 310.2076 -313.3986 -286.1397 349985.2696 15.4167 15.6319 LDB: ============= START OF LOAD BALANCING ============== 22557.2 LDB: ============== END OF LOAD BALANCING =============== 22557.2 LDB: =============== DONE WITH MIGRATION ================ 22557.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22557.6 LDB: Largest compute 1576 load 0.040960 is 12.5% of average load 0.328685 LDB: Average compute 0.011246 is 3.4% of average load 0.328685 LDB: TIME 22557.6 LOAD: AVG 0.328685 MAX 0.350261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22557.6 LOAD: AVG 0.328685 MAX 0.350261 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22557.6 LOAD: AVG 0.328685 MAX 0.346435 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22557.6 LDB: =============== DONE WITH MIGRATION ================ 22557.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41121000 152.886 -55.5899 105.283 -55.5899 -473.555 -243.191 105.283 -243.191 134.732 GPRESSURE: 41121000 174.177 -69.3323 33.5844 -205.628 -407.982 -254.556 117.925 -116.427 102.589 PRESSAVG: 41121000 -20.499 49.9198 -8.97506 49.9198 23.8851 -11.2196 -8.97506 -11.2196 -8.77844 GPRESSAVG: 41121000 -19.3098 47.5379 -7.88113 49.9105 23.0434 -11.6601 -8.49719 -11.5113 -8.33667 TIMING: 41121000 CPU: 22555.7, 0.00926344/step Wall: 22555.7, 0.00926344/step, 22.8472 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41121000 1811.6728 10309.5747 6839.9166 88.8183 -81361.6239 406.6089 0.0000 0.0000 24543.6237 -37361.4090 311.9036 -61905.0327 -37172.2546 310.2140 -61.9790 -43.7388 350508.8712 -1.7974 -1.5344 PRESSURE: 41121500 -273.248 -316.427 -114.786 -316.427 0.194507 346.277 -114.786 346.277 78.2988 GPRESSURE: 41121500 -273.829 -434.925 -77.0243 -375.889 52.8109 330.802 42.4909 269.76 61.6553 PRESSAVG: 41121500 10.422 -58.2579 1.91356 -58.2579 -39.3599 17.6185 1.91356 17.6185 17.9568 GPRESSAVG: 41121500 10.774 -57.1331 2.90582 -57.3554 -39.6031 16.761 1.4684 17.0965 17.7243 TIMING: 41121500 CPU: 22560.3, 0.00922467/step Wall: 22560.3, 0.00922467/step, 22.7503 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41121500 1914.9139 10282.7613 6885.9032 84.9359 -81703.8007 802.5099 0.0000 0.0000 24520.3197 -37212.4569 311.6074 -61732.7766 -37031.4648 309.8759 -64.9181 -53.1211 350148.1336 -3.6604 -3.7016 PRESSURE: 41122000 -593.412 185.925 147.329 185.925 -181.197 -207.086 147.329 -207.086 1.45754 GPRESSURE: 41122000 -510.209 267.179 51.8024 181.533 -27.0363 -167.192 26.0368 -381.808 -130.269 PRESSAVG: 41122000 -57.8525 -0.980628 -24.2881 -0.980628 86.0384 46.5201 -24.2881 46.5201 -10.1514 GPRESSAVG: 41122000 -58.1695 -1.8976 -25.2044 -1.64222 84.4415 44.7646 -23.5807 45.7745 -9.50149 TIMING: 41122000 CPU: 22564.9, 0.00928718/step Wall: 22564.9, 0.00928718/step, 22.9032 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41122000 1897.4559 10315.8627 6880.8669 84.7107 -82015.7547 811.3874 0.0000 0.0000 24663.4821 -37361.9891 313.4267 -62025.4712 -37180.9209 310.4466 -257.7169 -222.5048 349050.7782 6.0115 5.5902 PRESSURE: 41122500 65.7759 17.8837 -20.8068 17.8837 381.428 -48.6393 -20.8068 -48.6393 -296.934 GPRESSURE: 41122500 64.3762 36.2838 -97.4482 49.0593 403.198 -84.9209 38.6697 -61.945 -242.84 PRESSAVG: 41122500 3.62245 15.1231 3.04923 15.1231 -19.4709 12.9098 3.04923 12.9098 19.8046 GPRESSAVG: 41122500 5.46286 17.9124 3.89213 16.962 -18.6029 12.8993 1.50539 12.6029 19.2674 TIMING: 41122500 CPU: 22569.6, 0.00927125/step Wall: 22569.6, 0.00927125/step, 22.8626 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41122500 1898.8672 10452.6447 6839.5075 88.5362 -81748.4287 691.6781 0.0000 0.0000 24504.3811 -37272.8140 311.4049 -61777.1951 -37095.4320 310.5431 50.0900 74.9114 349033.1436 1.3187 2.0425 LDB: ============= START OF LOAD BALANCING ============== 22572 LDB: ============== END OF LOAD BALANCING =============== 22572 LDB: =============== DONE WITH MIGRATION ================ 22572 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22572.4 LDB: Largest compute 798 load 0.044255 is 13.5% of average load 0.328866 LDB: Average compute 0.011262 is 3.4% of average load 0.328866 LDB: TIME 22572.4 LOAD: AVG 0.328866 MAX 0.351801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22572.4 LOAD: AVG 0.328866 MAX 0.351801 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22572.4 LOAD: AVG 0.328866 MAX 0.346491 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22572.4 LDB: =============== DONE WITH MIGRATION ================ 22572.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41123000 243.287 -370.815 -154.384 -370.815 440.541 83.7954 -154.384 83.7954 732.341 GPRESSURE: 41123000 340.451 -227.97 -124.753 -257.937 402.024 337.927 -349.282 204.651 755.226 PRESSAVG: 41123000 -84.8841 30.2318 -18.9908 30.2318 57.7861 -45.5763 -18.9908 -45.5763 -22.9831 GPRESSAVG: 41123000 -86.042 28.2488 -17.9024 31.6722 58.4885 -43.3261 -20.4757 -46.0835 -22.0419 TIMING: 41123000 CPU: 22574.2, 0.00929306/step Wall: 22574.2, 0.00929306/step, 22.9151 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41123000 1871.1760 10533.1644 6897.4464 96.7396 -81827.1159 723.6720 0.0000 0.0000 24529.5914 -37175.3260 311.7252 -61704.9174 -36991.3365 309.9089 472.0563 499.2338 348897.5625 -16.6937 -16.5318 PRESSURE: 41123500 150.446 30.8318 -108.283 30.8318 128.89 -55.9933 -108.283 -55.9933 -139.459 GPRESSURE: 41123500 -33.2569 16.9531 4.15623 -140.313 327.906 -93.1571 -122.098 -10.7749 -84.9222 PRESSAVG: 41123500 -48.104 13.2272 -1.66442 13.2272 47.0498 -13.4586 -1.66442 -13.4586 12.0293 GPRESSAVG: 41123500 -47.0112 12.7774 -2.33956 13.6951 45.7149 -15.3256 -1.43459 -11.5571 13.8369 TIMING: 41123500 CPU: 22578.8, 0.00929252/step Wall: 22578.8, 0.00929252/step, 22.9125 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41123500 1959.8578 10431.8346 6822.3738 93.3434 -81916.7768 770.0584 0.0000 0.0000 24533.3221 -37305.9866 311.7727 -61839.3087 -37127.9729 310.1805 46.6259 69.9088 348683.2924 3.6584 4.1802 PRESSURE: 41124000 -41.6512 81.924 42.0054 81.924 -698.082 331.897 42.0054 331.897 -614.79 GPRESSURE: 41124000 -67.3309 14.5217 42.0283 59.0598 -610.954 376.071 55.5406 379.553 -565.918 PRESSAVG: 41124000 12.0026 -32.93 57.208 -32.93 -11.5218 -32.4111 57.208 -32.4111 2.31382 GPRESSAVG: 41124000 10.0916 -31.0907 56.9308 -34.8828 -12.7705 -32.8578 56.4417 -32.5166 3.76681 TIMING: 41124000 CPU: 22583.5, 0.00927151/step Wall: 22583.5, 0.00927151/step, 22.8594 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41124000 1875.6216 10405.4759 6869.8600 93.4400 -81394.1483 386.3674 0.0000 0.0000 24536.3136 -37227.0698 311.8107 -61763.3834 -37044.4740 309.5979 -451.5076 -414.7342 350456.2185 0.9316 0.3626 LDB: ============= START OF LOAD BALANCING ============== 22586.9 LDB: ============== END OF LOAD BALANCING =============== 22586.9 LDB: =============== DONE WITH MIGRATION ================ 22586.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22587.3 LDB: Largest compute 1404 load 0.041003 is 12.5% of average load 0.327640 LDB: Average compute 0.011239 is 3.4% of average load 0.327640 LDB: TIME 22587.3 LOAD: AVG 0.32764 MAX 0.361442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22587.3 LOAD: AVG 0.32764 MAX 0.361442 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22587.3 LOAD: AVG 0.32764 MAX 0.343851 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22587.3 LDB: =============== DONE WITH MIGRATION ================ 22587.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41124500 196.695 65.4817 390.378 65.4817 -456.632 -293.375 390.378 -293.375 331.735 GPRESSURE: 41124500 274.639 -80.6808 375.486 -63.5421 -400.675 -336.473 274.125 -126.09 285.488 PRESSAVG: 41124500 -19.4345 -19.9371 62.0839 -19.9371 5.84999 0.688586 62.0839 0.688586 -18.3385 GPRESSAVG: 41124500 -19.7108 -20.5918 65.1277 -17.8264 4.95835 0.918932 62.0838 2.40883 -20.0702 TIMING: 41124500 CPU: 22588.2, 0.00934695/step Wall: 22588.2, 0.00934695/step, 23.0441 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41124500 1917.2490 10420.9925 6869.4844 69.0747 -81833.7736 751.0226 0.0000 0.0000 24425.1454 -37380.8049 310.3979 -61805.9503 -37202.8765 309.8826 23.9326 53.1508 350811.9447 -10.6410 -11.6076 WRITING COORDINATES TO DCD FILE AT STEP 41125000 WRITING COORDINATES TO RESTART FILE AT STEP 41125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41125000 482.238 -188.633 -137.183 -188.633 621.038 -233.686 -137.183 -233.686 301.147 GPRESSURE: 41125000 426.119 -344.008 -224.941 -149.302 642.933 -295.908 -148.128 -7.26447 440.003 PRESSAVG: 41125000 -19.7787 -0.454803 13.4083 -0.454803 29.2928 -37.9327 13.4083 -37.9327 -6.95657 GPRESSAVG: 41125000 -20.2896 -0.934572 12.898 -1.05215 29.0962 -36.7349 14.5116 -38.2563 -7.26665 TIMING: 41125000 CPU: 22592.8, 0.00928131/step Wall: 22592.8, 0.00928131/step, 22.881 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41125000 1835.3834 10346.5256 6872.8691 85.5734 -81844.1393 809.4564 0.0000 0.0000 24478.7725 -37415.5588 311.0794 -61894.3313 -37229.2687 309.1773 468.1412 503.0181 349247.1956 0.8525 0.5133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41125000 PRESSURE: 41125500 -264.95 51.7854 -282.878 51.7854 295.714 -231.151 -282.878 -231.151 -66.9773 GPRESSURE: 41125500 -172.854 193.362 -150.03 143.198 296.634 -149.4 -253.783 -242.536 -126.15 PRESSAVG: 41125500 -2.41422 -25.3078 -53.8287 -25.3078 56.0151 8.55179 -53.8287 8.55179 2.63461 GPRESSAVG: 41125500 -3.14762 -25.9571 -52.7319 -25.0989 56.1558 9.17545 -50.8163 9.48498 2.48837 TIMING: 41125500 CPU: 22597.4, 0.00920231/step Wall: 22597.4, 0.00920231/step, 22.685 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41125500 1946.6767 10494.3786 6872.6450 96.0983 -81698.6655 708.0304 0.0000 0.0000 24241.5754 -37339.2611 308.0651 -61580.8365 -37169.2436 308.5676 -12.0714 -0.7901 350019.2766 18.7452 18.4988 LDB: ============= START OF LOAD BALANCING ============== 22601.7 LDB: ============== END OF LOAD BALANCING =============== 22601.7 LDB: =============== DONE WITH MIGRATION ================ 22601.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22602.1 LDB: Largest compute 3084 load 0.042729 is 13.0% of average load 0.328405 LDB: Average compute 0.011215 is 3.4% of average load 0.328405 LDB: TIME 22602.1 LOAD: AVG 0.328405 MAX 0.351714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22602.1 LOAD: AVG 0.328405 MAX 0.351714 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22602.1 LOAD: AVG 0.328405 MAX 0.346188 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22602.1 LDB: =============== DONE WITH MIGRATION ================ 22602.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41126000 -149.938 94.8614 494.024 94.8614 279.203 -182.018 494.024 -182.018 -308.189 GPRESSURE: 41126000 -104.204 -36.2295 351.165 -1.92431 263.107 -206.582 218.141 -18.1638 -267.353 PRESSAVG: 41126000 -59.2007 -44.4747 42.1243 -44.4747 56.4755 51.1816 42.1243 51.1816 -0.695116 GPRESSAVG: 41126000 -57.445 -46.5744 41.6628 -44.2889 55.6665 51.1733 40.8093 49.8127 -0.760026 TIMING: 41126000 CPU: 22602, 0.00926173/step Wall: 22602, 0.00926173/step, 22.8302 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41126000 1929.8877 10423.8760 6854.7003 100.0586 -81426.2889 583.0298 0.0000 0.0000 24307.7013 -37227.0352 308.9054 -61534.7366 -37046.5693 309.1025 -59.6410 -36.1497 349857.3513 -1.1401 -0.8462 PRESSURE: 41126500 785.716 -73.2521 51.6078 -73.2521 362.679 -2.75178 51.6078 -2.75178 98.4301 GPRESSURE: 41126500 749.375 -189.648 53.2691 -111.189 240.27 20.1042 217.205 180.583 273.562 PRESSAVG: 41126500 -15.6576 -25.4384 35.0439 -25.4384 53.6781 -26.4338 35.0439 -26.4338 -4.48293 GPRESSAVG: 41126500 -15.5541 -24.6463 34.0182 -27.3003 52.2403 -25.952 36.1239 -25.4131 -3.11866 TIMING: 41126500 CPU: 22606.7, 0.0093048/step Wall: 22606.7, 0.0093048/step, 22.935 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41126500 1890.9403 10407.6985 6840.5377 86.5263 -81357.2715 517.2579 0.0000 0.0000 24619.5467 -36994.7640 312.8684 -61614.3107 -36802.6616 310.2121 415.6083 421.0687 349116.4795 11.1792 11.1892 PRESSURE: 41127000 159.842 327.847 292.294 327.847 170.89 -68.3261 292.294 -68.3261 -815.055 GPRESSURE: 41127000 98.2549 283.385 407.38 198.247 173.098 -14.4307 156.453 -62.8247 -719.28 PRESSAVG: 41127000 -32.1474 -12.6561 29.1864 -12.6561 -24.0724 -54.783 29.1864 -54.783 23.0523 GPRESSAVG: 41127000 -32.9766 -10.8991 31.5925 -12.6788 -22.8592 -54.7665 29.8382 -54.7981 23.0299 TIMING: 41127000 CPU: 22611.3, 0.00929973/step Wall: 22611.3, 0.00929973/step, 22.9212 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41127000 1911.7580 10449.9388 6905.3203 96.1894 -81367.8160 581.7809 0.0000 0.0000 24234.9864 -37187.8422 307.9814 -61422.8286 -37020.0994 310.2267 -161.4414 -149.3090 349454.3364 -11.0559 -10.9353 LDB: ============= START OF LOAD BALANCING ============== 22616.6 LDB: ============== END OF LOAD BALANCING =============== 22616.6 LDB: =============== DONE WITH MIGRATION ================ 22616.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22616.9 LDB: Largest compute 3084 load 0.041712 is 12.7% of average load 0.328129 LDB: Average compute 0.011230 is 3.4% of average load 0.328129 LDB: TIME 22616.9 LOAD: AVG 0.328129 MAX 0.357987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22616.9 LOAD: AVG 0.328129 MAX 0.357987 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22616.9 LOAD: AVG 0.328129 MAX 0.345901 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22616.9 LDB: =============== DONE WITH MIGRATION ================ 22617 Info: useSync: 1 useProxySync: 0 PRESSURE: 41127500 449.735 -118.996 -62.9215 -118.996 -221.783 237.094 -62.9215 237.094 -315.702 GPRESSURE: 41127500 266.494 -203.296 -46.4026 -10.213 -17.7482 362.427 -75.2365 74.9479 -266.504 PRESSAVG: 41127500 -20.9722 -12.0075 -5.78647 -12.0075 27.0206 -15.0759 -5.78647 -15.0759 8.02099 GPRESSAVG: 41127500 -21.1565 -13.3209 -7.69287 -11.0798 27.3819 -14.005 -5.91389 -14.7402 9.57837 TIMING: 41127500 CPU: 22616, 0.0092833/step Wall: 22616, 0.0092833/step, 22.8795 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41127500 1865.6641 10579.4467 6901.1880 98.6846 -81127.4054 508.1228 0.0000 0.0000 24317.7369 -36856.5624 309.0330 -61174.2993 -36672.9902 310.7972 -29.2501 -5.9192 350904.0600 4.6898 5.2679 PRESSURE: 41128000 -318.706 -27.2342 -122.706 -27.2342 -182.107 28.7031 -122.706 28.7031 -174.063 GPRESSURE: 41128000 -269.228 -64.8919 -154.941 -114.543 -109.342 9.29005 -213.164 100.111 -189.877 PRESSAVG: 41128000 -77.9491 8.15714 -38.169 8.15714 26.7932 -22.4635 -38.169 -22.4635 31.5999 GPRESSAVG: 41128000 -78.9762 10.8956 -37.7737 9.37618 29.1837 -22.7535 -37.8185 -23.6664 31.2817 TIMING: 41128000 CPU: 22620.6, 0.00926764/step Wall: 22620.6, 0.00926764/step, 22.8396 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41128000 1896.1167 10540.7611 6880.9840 80.2021 -81495.8495 483.4566 0.0000 0.0000 24545.9664 -37068.3625 311.9333 -61614.3289 -36886.4680 310.4440 -224.9589 -189.4826 349482.1603 -6.5187 -6.1703 PRESSURE: 41128500 93.3217 -115.353 -521.523 -115.353 210.094 -261.18 -521.523 -261.18 215.709 GPRESSURE: 41128500 141.26 69.2765 -523.189 -178.721 199.801 -324.46 -408.151 -194.985 212.505 PRESSAVG: 41128500 -15.0672 -33.5534 39.2776 -33.5534 -2.28372 -2.73088 39.2776 -2.73088 1.27431 GPRESSAVG: 41128500 -16.2776 -31.692 38.9393 -30.5684 -1.86246 -3.21587 39.5581 -1.70037 0.873724 TIMING: 41128500 CPU: 22625.3, 0.00930935/step Wall: 22625.3, 0.00930935/step, 22.9411 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41128500 1867.2150 10491.6220 6856.4844 99.7317 -81481.7264 673.9622 0.0000 0.0000 24267.2905 -37225.4208 308.3919 -61492.7113 -37048.4640 309.8912 173.0417 184.5223 351324.6188 -5.3589 -5.7554 LDB: ============= START OF LOAD BALANCING ============== 22631.4 LDB: ============== END OF LOAD BALANCING =============== 22631.4 LDB: =============== DONE WITH MIGRATION ================ 22631.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22631.8 LDB: Largest compute 3084 load 0.042865 is 13.1% of average load 0.328142 LDB: Average compute 0.011193 is 3.4% of average load 0.328142 LDB: TIME 22631.8 LOAD: AVG 0.328142 MAX 0.356403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22631.8 LOAD: AVG 0.328142 MAX 0.356403 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22631.8 LOAD: AVG 0.328142 MAX 0.345889 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22631.8 LDB: =============== DONE WITH MIGRATION ================ 22631.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41129000 -301.897 61.5148 -85.0683 61.5148 -95.5594 261.328 -85.0683 261.328 459.529 GPRESSURE: 41129000 -212.919 269.269 -177.738 -172.014 -53.6458 167.655 19.7463 181.102 411.76 PRESSAVG: 41129000 -36.0039 14.6641 -59.06 14.6641 -5.71977 8.9629 -59.06 8.9629 1.00351 GPRESSAVG: 41129000 -35.088 13.0437 -58.4495 14.7579 -6.46297 9.50207 -62.3497 6.22564 1.07057 TIMING: 41129000 CPU: 22629.9, 0.00927062/step Wall: 22629.9, 0.00927062/step, 22.8443 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41129000 1961.6581 10376.8084 6837.5995 90.1855 -81592.9020 845.6206 0.0000 0.0000 24447.1057 -37033.9242 310.6770 -61481.0299 -36850.5057 309.9118 20.6909 48.3985 350117.7818 -13.5734 -13.4935 PRESSURE: 41129500 -825.12 -50.7764 -12.6418 -50.7764 -428.097 -120.018 -12.6418 -120.018 -147.957 GPRESSURE: 41129500 -791.44 -221.959 -68.7823 -27.2805 -358.298 -211.502 25.3256 -110.273 -186.879 PRESSAVG: 41129500 -13.5121 -24.3583 12.7561 -24.3583 -17.7722 9.10127 12.7561 9.10127 9.45559 GPRESSAVG: 41129500 -15.2502 -26.0484 12.9605 -23.0403 -16.4064 8.9985 12.9703 8.90536 9.43471 TIMING: 41129500 CPU: 22634.5, 0.0092637/step Wall: 22634.5, 0.0092637/step, 22.826 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41129500 1922.1348 10547.4224 6788.7223 101.3874 -81195.0515 570.2737 0.0000 0.0000 24300.3361 -36964.7749 308.8118 -61265.1110 -36793.8762 310.6074 -467.0580 -445.5387 350642.3702 -7.2762 -7.4073 WRITING COORDINATES TO DCD FILE AT STEP 41130000 WRITING COORDINATES TO RESTART FILE AT STEP 41130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41130000 -162.018 -25.8543 161.474 -25.8543 -237.533 -96.0313 161.474 -96.0313 -586.266 GPRESSURE: 41130000 -146.553 63.8577 97.3834 -27.3968 -253.462 -142.59 118.643 216.841 -554.466 PRESSAVG: 41130000 -27.1565 -42.7709 34.3061 -42.7709 -17.2287 22.6946 34.3061 22.6946 -9.31101 GPRESSAVG: 41130000 -26.7932 -41.6454 35.0325 -45.4972 -20.1904 24.001 34.8118 23.7234 -9.7464 TIMING: 41130000 CPU: 22639.2, 0.00937625/step Wall: 22639.2, 0.00937625/step, 23.102 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41130000 1868.0106 10425.1159 6848.5290 90.2859 -81164.1428 510.9007 0.0000 0.0000 24363.1531 -37058.1476 309.6101 -61421.3007 -36892.5461 310.8157 -328.6059 -318.1601 351458.7893 -17.8987 -18.9100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41130000 PRESSURE: 41130500 564.725 -50.1737 92.6582 -50.1737 142.624 -9.80552 92.6582 -9.80552 1056.52 GPRESSURE: 41130500 579.353 -9.3619 54.1878 217.469 201.908 69.1778 103.641 151.874 1039.74 PRESSAVG: 41130500 8.52367 -23.9129 -21.1001 -23.9129 -40.4989 13.3433 -21.1001 13.3433 22.6534 GPRESSAVG: 41130500 8.33833 -23.5708 -22.7731 -24.6271 -37.9757 13.0903 -21.4853 13.2859 22.5222 TIMING: 41130500 CPU: 22643.9, 0.00937083/step Wall: 22643.9, 0.00937083/step, 23.0874 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41130500 1892.2348 10454.4643 6851.1422 97.6294 -81646.1677 807.3858 0.0000 0.0000 24565.3981 -36977.9130 312.1803 -61543.3112 -36804.0796 310.9840 587.9549 606.9999 350505.7495 -3.1073 -2.3717 LDB: ============= START OF LOAD BALANCING ============== 22646.4 LDB: ============== END OF LOAD BALANCING =============== 22646.4 LDB: =============== DONE WITH MIGRATION ================ 22646.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22646.7 LDB: Largest compute 1040 load 0.040967 is 12.5% of average load 0.328590 LDB: Average compute 0.011214 is 3.4% of average load 0.328590 LDB: TIME 22646.7 LOAD: AVG 0.32859 MAX 0.356737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22646.7 LOAD: AVG 0.32859 MAX 0.356737 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22646.7 LOAD: AVG 0.32859 MAX 0.345992 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22646.7 LDB: =============== DONE WITH MIGRATION ================ 22646.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41131000 -411.804 212.953 -170.058 212.953 330.799 79.5832 -170.058 79.5832 -98.6579 GPRESSURE: 41131000 -332.79 113.245 -337.325 284.863 178.145 111.317 -173.107 80.5348 -104.02 PRESSAVG: 41131000 -73.8027 -9.75845 -24.9537 -9.75845 44.1102 40.1827 -24.9537 40.1827 38.4298 GPRESSAVG: 41131000 -73.7055 -10.0871 -24.8782 -8.98579 42.6357 41.387 -23.303 40.108 39.8963 TIMING: 41131000 CPU: 22648.6, 0.0093488/step Wall: 22648.6, 0.0093488/step, 23.0318 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41131000 1975.5976 10417.9775 6865.7827 88.0909 -81495.6859 763.7497 0.0000 0.0000 24630.7671 -36753.7204 313.0110 -61384.4875 -36569.4641 311.4754 -59.8875 -86.2218 349518.9421 2.9124 2.9422 PRESSURE: 41131500 345.821 -102.114 70.6979 -102.114 -142.41 155.75 70.6979 155.75 -103.116 GPRESSURE: 41131500 554.659 -162.102 7.37839 -35.055 -180.413 177.443 125.342 191.789 -132.594 PRESSAVG: 41131500 18.8575 -71.6956 -49.3271 -71.6956 -41.7399 32.9441 -49.3271 32.9441 -10.6048 GPRESSAVG: 41131500 20.032 -70.7348 -49.1832 -72.9543 -43.2317 32.4195 -48.3846 31.4352 -10.7782 TIMING: 41131500 CPU: 22653.3, 0.00939843/step Wall: 22653.3, 0.00939843/step, 23.1528 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41131500 1933.3179 10392.2800 6906.3852 79.0042 -81877.6835 901.4215 0.0000 0.0000 24536.4411 -37128.8337 311.8123 -61665.2748 -36944.7489 310.2550 33.4318 80.5509 350575.5270 -11.1624 -11.3260 PRESSURE: 41132000 -85.0414 280.585 325.182 280.585 508.254 -249.376 325.182 -249.376 128.872 GPRESSURE: 41132000 -152.233 200.196 279.199 240.231 551.969 -121.905 187.524 -188.52 233.985 PRESSAVG: 41132000 49.5738 -51.4313 5.14622 -51.4313 -32.1623 -15.9911 5.14622 -15.9911 15.0516 GPRESSAVG: 41132000 49.6579 -52.5414 6.78813 -50.8136 -30.1386 -16.7166 4.14095 -16.2219 14.6949 TIMING: 41132000 CPU: 22657.9, 0.00927504/step Wall: 22657.9, 0.00927504/step, 22.8475 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41132000 1934.9004 10343.6793 6864.4656 91.0128 -81652.4377 718.4318 0.0000 0.0000 24497.0740 -37202.8739 311.3120 -61699.9479 -37030.1101 309.9344 184.0281 211.2403 350966.3629 10.8210 11.4047 LDB: ============= START OF LOAD BALANCING ============== 22661.3 LDB: ============== END OF LOAD BALANCING =============== 22661.3 LDB: =============== DONE WITH MIGRATION ================ 22661.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22661.7 LDB: Largest compute 1382 load 0.042830 is 13.0% of average load 0.328555 LDB: Average compute 0.011215 is 3.4% of average load 0.328555 LDB: TIME 22661.7 LOAD: AVG 0.328555 MAX 0.356341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22661.7 LOAD: AVG 0.328555 MAX 0.356341 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22661.7 LOAD: AVG 0.328555 MAX 0.345665 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22661.7 LDB: =============== DONE WITH MIGRATION ================ 22661.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41132500 -59.5963 -187.284 229.852 -187.284 -585.998 60.9534 229.852 60.9534 -284.795 GPRESSURE: 41132500 -34.9905 -108.93 -26.5489 -180.64 -426.38 50.0196 230.512 107.065 -434.729 PRESSAVG: 41132500 74.3259 -34.3255 -5.92758 -34.3255 -64.9702 38.4835 -5.92758 38.4835 -18.5319 GPRESSAVG: 41132500 74.9413 -33.2906 -4.96777 -35.1082 -63.1462 39.4888 -6.21183 40.1053 -19.6553 TIMING: 41132500 CPU: 22662.6, 0.00929657/step Wall: 22662.6, 0.00929657/step, 22.8993 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41132500 1907.2126 10462.7733 6789.7160 90.6956 -81303.0368 555.3237 0.0000 0.0000 24526.9732 -36970.3425 311.6920 -61497.3157 -36778.4126 310.8781 -310.1298 -298.6997 350485.7058 -3.0587 -2.6201 PRESSURE: 41133000 563.626 -103.334 -243.323 -103.334 51.199 546.455 -243.323 546.455 -556.727 GPRESSURE: 41133000 460.279 -177.425 -250.25 -134.299 97.0077 478.534 -303.695 349.024 -482.947 PRESSAVG: 41133000 67.8574 -82.9224 -51.1054 -82.9224 -82.0497 36.5338 -51.1054 36.5338 11.2058 GPRESSAVG: 41133000 68.8506 -83.3155 -52.8524 -84.3878 -83.7245 36.8648 -53.1592 36.716 9.67255 TIMING: 41133000 CPU: 22667.2, 0.00927188/step Wall: 22667.2, 0.00927188/step, 22.8372 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41133000 1946.3383 10522.7070 6787.4748 86.0303 -81161.4493 653.0352 0.0000 0.0000 24251.4519 -36914.4118 308.1906 -61165.8637 -36741.6000 311.1879 19.3662 24.7802 350998.6499 -0.9955 -1.7338 PRESSURE: 41133500 -403.272 -159.712 92.898 -159.712 143.69 -64.8984 92.898 -64.8984 701.681 GPRESSURE: 41133500 -229.682 -96.6786 76.5478 -238.895 320.931 53.0346 156.886 -29.4377 431.799 PRESSAVG: 41133500 32.4499 -70.425 -14.5792 -70.425 25.1099 74.4034 -14.5792 74.4034 14.3204 GPRESSAVG: 41133500 32.2354 -70.5549 -15.3286 -68.8325 25.465 74.0666 -12.5087 74.961 14.6957 TIMING: 41133500 CPU: 22671.9, 0.00934595/step Wall: 22671.9, 0.00934595/step, 23.0183 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41133500 1891.8096 10470.8486 6788.7680 89.0290 -81398.7518 649.8932 0.0000 0.0000 24560.0970 -36948.3064 312.1129 -61508.4034 -36768.3789 311.3081 147.3664 174.3492 350533.7692 23.9601 24.1321 LDB: ============= START OF LOAD BALANCING ============== 22676.2 LDB: ============== END OF LOAD BALANCING =============== 22676.2 LDB: =============== DONE WITH MIGRATION ================ 22676.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22676.6 LDB: Largest compute 1382 load 0.042745 is 13.0% of average load 0.328436 LDB: Average compute 0.011213 is 3.4% of average load 0.328436 LDB: TIME 22676.6 LOAD: AVG 0.328436 MAX 0.35481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22676.6 LOAD: AVG 0.328436 MAX 0.35481 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22676.6 LOAD: AVG 0.328436 MAX 0.346185 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22676.6 LDB: =============== DONE WITH MIGRATION ================ 22676.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41134000 243.472 -51.5074 -68.898 -51.5074 -434.993 -256.179 -68.898 -256.179 -40.6708 GPRESSURE: 41134000 194.024 -81.6584 70.9536 28.6752 -307.321 -299.471 103.709 -195.673 -41.6558 PRESSAVG: 41134000 76.7747 -70.2764 18.5649 -70.2764 -60.444 -10.9024 18.5649 -10.9024 19.7482 GPRESSAVG: 41134000 74.6012 -71.7117 19.8293 -70.6596 -61.19 -11.1819 19.4424 -11.6675 19.5004 TIMING: 41134000 CPU: 22676.5, 0.00927736/step Wall: 22676.5, 0.00927735/step, 22.8481 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41134000 1918.5601 10366.1173 6853.3403 78.1830 -81415.8475 541.2322 0.0000 0.0000 24472.3232 -37186.0914 310.9975 -61658.4145 -37005.4291 310.1162 -77.3971 -51.6509 351229.2885 12.0263 10.9706 PRESSURE: 41134500 196.503 355.859 -250.955 355.859 537.085 -39.8644 -250.955 -39.8644 549.779 GPRESSURE: 41134500 204.255 353.837 -301.317 235.805 606.502 18.9758 -238.754 -185.418 522.246 PRESSAVG: 41134500 35.0258 -32.8097 0.960133 -32.8097 -8.96322 -9.15092 0.960133 -9.15092 1.91955 GPRESSAVG: 41134500 34.2027 -29.7504 -1.10239 -34.1026 -9.89786 -10.3663 0.54326 -11.587 1.25878 TIMING: 41134500 CPU: 22681.1, 0.00926358/step Wall: 22681.1, 0.00926358/step, 22.8129 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41134500 1904.6332 10450.0689 6864.7948 95.9734 -81783.7502 933.4825 0.0000 0.0000 24497.5487 -37037.2487 311.3180 -61534.7974 -36857.0746 310.0370 427.7888 444.3341 350943.8033 9.3274 8.5212 PRESSURE: 41135000 -643.787 22.7286 26.9706 22.7286 -482.11 -80.457 26.9706 -80.457 221.406 GPRESSURE: 41135000 -613.357 71.9547 -113.091 47.3018 -492.936 26.5385 -35.6451 -123.584 200.615 PRESSAVG: 41135000 51.9612 -61.2979 19.2304 -61.2979 -52.3847 43.0146 19.2304 43.0146 -16.6629 GPRESSAVG: 41135000 51.8777 -62.646 20.3466 -60.1759 -51.7871 42.8471 18.9834 42.3042 -16.1305 TIMING: 41135000 CPU: 22685.8, 0.00928108/step Wall: 22685.8, 0.00928108/step, 22.8547 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41135000 1907.5119 10413.5105 6830.5555 84.4009 -81480.2544 634.2482 0.0000 0.0000 24490.1226 -37119.9047 311.2237 -61610.0274 -36945.9769 310.0730 -301.4967 -301.8928 351175.9691 -5.6955 -5.3467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41135000 WRITING COORDINATES TO DCD FILE AT STEP 41135000 WRITING COORDINATES TO RESTART FILE AT STEP 41135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41135000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22691.1 LDB: ============== END OF LOAD BALANCING =============== 22691.1 LDB: =============== DONE WITH MIGRATION ================ 22691.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22691.4 LDB: Largest compute 238 load 0.041757 is 12.7% of average load 0.328215 LDB: Average compute 0.011206 is 3.4% of average load 0.328215 LDB: TIME 22691.4 LOAD: AVG 0.328215 MAX 0.354666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22691.4 LOAD: AVG 0.328215 MAX 0.354666 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22691.4 LOAD: AVG 0.328215 MAX 0.345656 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22691.4 LDB: =============== DONE WITH MIGRATION ================ 22691.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41135500 228.4 -253.561 -157.201 -253.561 78.4844 80.9315 -157.201 80.9315 159.969 GPRESSURE: 41135500 239.756 -11.0483 -116.72 -225.921 137.511 -29.5686 -22.198 -41.0543 46.1211 PRESSAVG: 41135500 13.7662 17.1253 57.2512 17.1253 -17.3734 24.0728 57.2512 24.0728 17.9394 GPRESSAVG: 41135500 13.4006 18.2313 58.628 15.043 -20.0211 24.7492 58.9616 24.3645 19.2 TIMING: 41135500 CPU: 22690.5, 0.00934796/step Wall: 22690.5, 0.00934796/step, 23.0181 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41135500 1898.2044 10428.2254 6854.8023 93.0361 -81693.6254 742.1107 0.0000 0.0000 24546.8459 -37130.4006 311.9445 -61677.2465 -36955.0693 310.0215 155.6179 141.1296 351031.5553 4.7774 4.1932 PRESSURE: 41136000 90.8035 266.862 299.01 266.862 14.2389 -119.211 299.01 -119.211 -321.91 GPRESSURE: 41136000 165.225 127.429 50.725 92.1395 -34.3629 78.2889 157.518 -190.874 -250.807 PRESSAVG: 41136000 15.569 61.7748 86.5524 61.7748 13.8423 3.89547 86.5524 3.89547 17.7289 GPRESSAVG: 41136000 13.4462 60.1481 86.9672 63.8181 12.9775 2.07978 86.5827 2.61618 18.9902 TIMING: 41136000 CPU: 22695.1, 0.00920918/step Wall: 22695.1, 0.00920918/step, 22.675 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41136000 1863.2706 10431.6876 6822.0114 84.2725 -81305.0716 554.9688 0.0000 0.0000 24444.7156 -37104.1451 310.6466 -61548.8607 -36931.3658 309.4855 -72.2893 -39.9817 351483.2664 15.7134 15.1380 PRESSURE: 41136500 -6.31295 -501.488 -332.144 -501.488 -436.284 5.5394 -332.144 5.5394 -46.786 GPRESSURE: 41136500 94.2478 -458.852 -311.612 -526.339 -550.956 36.9692 -267.017 -30.2621 -6.40814 PRESSAVG: 41136500 12.6268 -62.7313 22.3795 -62.7313 4.21347 22.2488 22.3795 22.2488 40.6185 GPRESSAVG: 41136500 13.8145 -62.4173 24.2299 -62.3083 2.32068 21.7996 19.9365 23.3563 39.9366 TIMING: 41136500 CPU: 22699.7, 0.00932285/step Wall: 22699.7, 0.00932285/step, 22.9536 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41136500 1860.4886 10437.7624 6837.0565 91.8259 -81627.3337 811.9712 0.0000 0.0000 24332.1009 -37256.1281 309.2155 -61588.2291 -37081.2192 310.2806 -163.1277 -154.3720 351401.0219 19.1529 18.6906 LDB: ============= START OF LOAD BALANCING ============== 22705.9 LDB: ============== END OF LOAD BALANCING =============== 22705.9 LDB: =============== DONE WITH MIGRATION ================ 22705.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22706.2 LDB: Largest compute 3084 load 0.041013 is 12.5% of average load 0.327981 LDB: Average compute 0.011178 is 3.4% of average load 0.327981 LDB: TIME 22706.2 LOAD: AVG 0.327981 MAX 0.351654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22706.2 LOAD: AVG 0.327981 MAX 0.351654 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22706.2 LOAD: AVG 0.327981 MAX 0.34529 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22706.2 LDB: =============== DONE WITH MIGRATION ================ 22706.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41137000 -84.6374 -111.626 172.698 -111.626 251.225 112.399 172.698 112.399 143.266 GPRESSURE: 41137000 -80.7549 -30.0136 96.935 16.3009 281.134 47.7329 5.30803 20.3956 163.71 PRESSAVG: 41137000 56.0651 -35.7336 -78.901 -35.7336 -15.8727 31.6635 -78.901 31.6635 29.2504 GPRESSAVG: 41137000 55.4717 -36.653 -79.6152 -35.3868 -17.2462 29.1225 -78.9997 32.4355 30.2689 TIMING: 41137000 CPU: 22704.3, 0.00923239/step Wall: 22704.3, 0.00923239/step, 22.7296 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41137000 1930.1588 10425.8948 6852.6479 99.5031 -81433.2284 730.6228 0.0000 0.0000 24348.5464 -37045.8547 309.4245 -61394.4010 -36870.0464 310.2020 103.2843 121.3630 351440.0179 23.1476 22.8315 PRESSURE: 41137500 512.336 -108.064 62.7399 -108.064 63.4915 111.3 62.7399 111.3 -593.549 GPRESSURE: 41137500 623.87 101.867 161.563 -138.637 -31.9184 136.54 166.46 105.659 -559.439 PRESSAVG: 41137500 -7.8979 -32.2985 2.86058 -32.2985 -23.5812 28.4682 2.86058 28.4682 -10.9866 GPRESSAVG: 41137500 -6.62782 -31.5727 5.12967 -33.5332 -21.7467 28.8439 4.59259 29.2268 -12.6996 TIMING: 41137500 CPU: 22709, 0.00925536/step Wall: 22709, 0.00925536/step, 22.7849 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41137500 1890.6534 10393.7680 6847.9964 88.4328 -81364.5368 626.8466 0.0000 0.0000 24362.4702 -37154.3693 309.6014 -61516.8396 -36972.5369 309.5390 -5.9070 10.8378 351389.0937 -14.1552 -13.6914 PRESSURE: 41138000 -281.045 -124.112 -305.611 -124.112 -411.51 54.2883 -305.611 54.2883 -48.2256 GPRESSURE: 41138000 -451.835 -154.076 -359.509 -150.971 -264.791 61.2284 -165.324 7.03625 29.7385 PRESSAVG: 41138000 39.4718 1.32254 -82.3782 1.32254 -34.419 5.1628 -82.3782 5.1628 -24.0609 GPRESSAVG: 41138000 37.3418 0.749477 -82.1578 0.688278 -31.9791 6.82607 -82.6139 3.76979 -23.5359 TIMING: 41138000 CPU: 22713.6, 0.0093551/step Wall: 22713.6, 0.0093551/step, 23.0291 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41138000 1861.4607 10550.5229 6838.7843 91.7251 -81534.3935 697.5108 0.0000 0.0000 24468.1570 -37026.2326 310.9445 -61494.3897 -36861.6097 310.9739 -246.9268 -228.9624 351504.8888 -6.3360 -6.0577 PRESSURE: 41138500 -269.045 510.522 299.197 510.522 397.359 -45.655 299.197 -45.655 93.6375 GPRESSURE: 41138500 -248.039 465.151 153.865 354.396 433.788 -65.9714 192.543 30.8312 99.4207 PRESSAVG: 41138500 -38.2642 -44.1585 -28.0995 -44.1585 -6.04292 -2.3654 -28.0995 -2.3654 35.1766 GPRESSAVG: 41138500 -38.9351 -46.664 -28.0074 -44.2914 -7.87919 -3.40392 -29.9444 -2.68544 36.8566 TIMING: 41138500 CPU: 22718.3, 0.00925948/step Wall: 22718.3, 0.00925948/step, 22.7925 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41138500 1964.9678 10219.3135 6899.5493 79.7658 -81358.0345 661.4944 0.0000 0.0000 24626.7174 -36906.2263 312.9595 -61532.9437 -36720.7827 310.9471 73.9837 95.0564 351440.3910 -3.0435 -3.3192 LDB: ============= START OF LOAD BALANCING ============== 22720.7 LDB: ============== END OF LOAD BALANCING =============== 22720.7 LDB: =============== DONE WITH MIGRATION ================ 22720.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22721.1 LDB: Largest compute 732 load 0.041553 is 12.6% of average load 0.328504 LDB: Average compute 0.011218 is 3.4% of average load 0.328504 LDB: TIME 22721.1 LOAD: AVG 0.328504 MAX 0.352176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22721.1 LOAD: AVG 0.328504 MAX 0.352176 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22721.1 LOAD: AVG 0.328504 MAX 0.345908 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22721.1 LDB: =============== DONE WITH MIGRATION ================ 22721.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41139000 320.624 -34.5628 186.265 -34.5628 -498.366 -123.837 186.265 -123.837 -51.6855 GPRESSURE: 41139000 346.124 -128.152 38.8046 114.054 -373.12 -212.985 291.459 -101.28 -151.222 PRESSAVG: 41139000 35.1316 18.6829 -49.1248 18.6829 -11.1763 9.16149 -49.1248 9.16149 -30.8852 GPRESSAVG: 41139000 34.8279 18.802 -48.0341 18.9164 -10.5964 8.8685 -49.4418 9.54766 -30.2246 TIMING: 41139000 CPU: 22722.9, 0.00930059/step Wall: 22722.9, 0.00930059/step, 22.8924 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41139000 1899.5072 10517.8192 6853.4345 95.3433 -81109.7491 342.9730 0.0000 0.0000 24513.1713 -36887.5006 311.5166 -61400.6719 -36712.1986 311.0202 -76.4758 -59.4063 349853.8732 -2.3100 -1.9977 PRESSURE: 41139500 -72.5951 2.29786 211.801 2.29786 -283.444 105.079 211.801 105.079 -127.389 GPRESSURE: 41139500 -141.061 -94.8146 -54.5305 -321.728 -239.046 72.5609 156.325 123.323 -24.3615 PRESSAVG: 41139500 18.8898 -33.6519 -12.5337 -33.6519 9.38694 -10.5645 -12.5337 -10.5645 -5.05199 GPRESSAVG: 41139500 18.0492 -32.7505 -16.1113 -33.7716 8.56212 -10.7982 -12.0113 -11.6516 -4.80026 TIMING: 41139500 CPU: 22727.6, 0.00932769/step Wall: 22727.6, 0.00932769/step, 22.9578 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41139500 1887.4840 10484.6745 6867.6447 79.8298 -81131.2560 562.1544 0.0000 0.0000 24228.2995 -37021.1691 307.8964 -61249.4685 -36853.1790 310.3844 -161.1426 -134.8228 351665.1303 7.7416 7.2703 WRITING COORDINATES TO DCD FILE AT STEP 41140000 WRITING COORDINATES TO RESTART FILE AT STEP 41140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41140000 283.928 -9.06344 14.4088 -9.06344 211.099 -39.5046 14.4088 -39.5046 -365.63 GPRESSURE: 41140000 473.925 -171.785 -0.367092 -116.309 189.078 -63.6788 -81.6319 37.1685 -392.096 PRESSAVG: 41140000 -19.6992 15.3732 -31.8937 15.3732 -4.88318 47.5547 -31.8937 47.5547 14.0895 GPRESSAVG: 41140000 -21.723 15.191 -30.9955 17.6526 -4.16344 48.2623 -34.4625 47.0211 15.458 TIMING: 41140000 CPU: 22732.3, 0.00934189/step Wall: 22732.3, 0.00934189/step, 22.9914 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41140000 1906.8087 10525.8398 6858.3112 84.6098 -81504.6692 712.7095 0.0000 0.0000 24549.5252 -36866.8649 311.9786 -61416.3901 -36688.7828 310.9223 43.1327 90.3024 351384.6704 -3.4976 -3.4761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41140000 LDB: ============= START OF LOAD BALANCING ============== 22735.7 LDB: ============== END OF LOAD BALANCING =============== 22735.7 LDB: =============== DONE WITH MIGRATION ================ 22735.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22736 LDB: Largest compute 238 load 0.043072 is 13.1% of average load 0.328265 LDB: Average compute 0.011208 is 3.4% of average load 0.328265 LDB: TIME 22736 LOAD: AVG 0.328265 MAX 0.361046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22736 LOAD: AVG 0.328265 MAX 0.361046 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22736 LOAD: AVG 0.328265 MAX 0.346068 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22736 LDB: =============== DONE WITH MIGRATION ================ 22736 Info: useSync: 1 useProxySync: 0 PRESSURE: 41140500 -200.044 171.325 -216.513 171.325 -1.85075 296.607 -216.513 296.607 194.914 GPRESSURE: 41140500 -199.735 156.901 -246.636 46.4127 -18.2892 249.497 -249.848 134.054 271.216 PRESSAVG: 41140500 9.79915 -25.0867 21.8829 -25.0867 -33.439 -2.56124 21.8829 -2.56124 13.6823 GPRESSAVG: 41140500 10.6071 -21.7467 20.1769 -25.041 -33.6039 -1.08621 23.5656 -1.51264 14.0962 TIMING: 41140500 CPU: 22736.9, 0.00930657/step Wall: 22736.9, 0.00930657/step, 22.9032 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41140500 1915.8327 10509.5022 6814.6879 87.2615 -81478.6269 647.8806 0.0000 0.0000 24415.4176 -37088.0443 310.2743 -61503.4619 -36907.7763 311.4940 -2.3269 17.7308 350510.2796 -3.3192 -2.9669 PRESSURE: 41141000 -619.8 27.5759 -66.3937 27.5759 -326.834 131.484 -66.3937 131.484 -279.816 GPRESSURE: 41141000 -555.375 -40.9378 -140.04 34.2864 -281.303 -18.1995 -106.791 -25.2658 -300.454 PRESSAVG: 41141000 -28.2518 -10.9285 -7.3203 -10.9285 29.1087 -12.9898 -7.3203 -12.9898 14.4193 GPRESSAVG: 41141000 -28.751 -11.6106 -6.66578 -11.9654 31.4985 -13.142 -7.0016 -14.6334 13.9004 TIMING: 41141000 CPU: 22741.6, 0.00927991/step Wall: 22741.6, 0.00927991/step, 22.8363 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41141000 1925.8201 10468.2115 6876.3860 87.1839 -81498.6071 591.4771 0.0000 0.0000 24328.1571 -37221.3713 309.1654 -61549.5284 -37040.4133 309.9723 -408.8167 -379.0442 351345.9328 5.0921 5.5493 PRESSURE: 41141500 281.083 218.054 58.2744 218.054 251.66 254.013 58.2744 254.013 124.287 GPRESSURE: 41141500 369.84 201.238 50.3652 194.829 196.595 192.07 -59.8993 265.217 169.083 PRESSAVG: 41141500 -0.314745 9.51477 -48.4086 9.51477 -36.0819 29.0098 -48.4086 29.0098 1.24235 GPRESSAVG: 41141500 1.43021 8.40549 -47.9292 7.59232 -35.3997 29.4566 -49.6717 30.3645 2.91215 TIMING: 41141500 CPU: 22746.2, 0.00927039/step Wall: 22746.2, 0.00927039/step, 22.8116 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41141500 1883.1894 10447.4860 6808.7241 88.4526 -81618.0288 793.5609 0.0000 0.0000 24393.0712 -37203.5445 309.9903 -61596.6157 -37037.3694 310.3747 219.0102 245.1725 349927.9081 -11.7181 -10.3524 LDB: ============= START OF LOAD BALANCING ============== 22750.5 LDB: ============== END OF LOAD BALANCING =============== 22750.5 LDB: =============== DONE WITH MIGRATION ================ 22750.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22750.9 LDB: Largest compute 1642 load 0.040653 is 12.4% of average load 0.329016 LDB: Average compute 0.011225 is 3.4% of average load 0.329016 LDB: TIME 22750.9 LOAD: AVG 0.329016 MAX 0.359773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22750.9 LOAD: AVG 0.329016 MAX 0.359773 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22750.9 LOAD: AVG 0.329016 MAX 0.34687 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22750.9 LDB: =============== DONE WITH MIGRATION ================ 22750.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41142000 -291.921 3.87812 284.809 3.87812 271.997 244.486 284.809 244.486 -439.169 GPRESSURE: 41142000 -242.125 14.9471 213.007 31.1281 187.888 -1.36287 218.327 398.871 -370.837 PRESSAVG: 41142000 -3.12067 -15.3882 34.5896 -15.3882 -9.33032 37.5558 34.5896 37.5558 34.5984 GPRESSAVG: 41142000 -1.51741 -14.6222 35.0182 -15.1296 -11.3238 37.9338 36.1299 36.5989 35.1915 TIMING: 41142000 CPU: 22750.8, 0.00930793/step Wall: 22750.8, 0.00930793/step, 22.9027 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41142000 1978.5046 10373.7129 6870.4656 86.5065 -81429.2266 665.2126 0.0000 0.0000 24328.7000 -37126.1245 309.1723 -61454.8245 -36959.3951 310.1005 -153.0308 -141.6915 350421.9488 7.3825 7.4501 PRESSURE: 41142500 -303.661 -21.3505 141.536 -21.3505 -384.422 -8.19748 141.536 -8.19748 -288.196 GPRESSURE: 41142500 -225.837 23.2317 20.7138 -23.3243 -359.934 -13.3926 36.0842 2.68433 -370.2 PRESSAVG: 41142500 102.214 13.4907 13.4686 13.4907 -49.6472 50.4914 13.4686 50.4914 -29.3457 GPRESSAVG: 41142500 101.814 13.4199 12.344 14.4743 -47.4227 49.1402 14.3012 50.2926 -28.7129 TIMING: 41142500 CPU: 22755.5, 0.00935163/step Wall: 22755.5, 0.00935163/step, 23.0089 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41142500 1908.5382 10538.0674 6872.7359 80.5772 -81710.4354 749.2804 0.0000 0.0000 24358.9484 -37202.2879 309.5567 -61561.2363 -37026.6779 309.9606 -325.4262 -318.6571 351492.6427 7.7403 8.5596 PRESSURE: 41143000 246.265 -90.7496 -26.4824 -90.7496 743.784 518.403 -26.4824 518.403 -338.074 GPRESSURE: 41143000 250.733 -53.1274 -19.8875 -69.4311 714.816 380.416 -115.819 491.146 -242.785 PRESSAVG: 41143000 28.0597 19.4635 -19.7286 19.4635 -18.6514 -2.57602 -19.7286 -2.57602 7.12274 GPRESSAVG: 41143000 29.0175 19.6841 -19.2534 21.2576 -19.7615 -1.83605 -18.7453 -2.60244 6.87615 TIMING: 41143000 CPU: 22760.2, 0.00935787/step Wall: 22760.2, 0.00935787/step, 23.023 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41143000 1873.7330 10520.0199 6840.0528 101.9075 -81384.4667 716.3412 0.0000 0.0000 24214.2892 -37118.1231 307.7183 -61332.4123 -36945.7428 310.2522 217.3251 240.9215 351192.5694 5.5103 5.3774 LDB: ============= START OF LOAD BALANCING ============== 22765.4 LDB: ============== END OF LOAD BALANCING =============== 22765.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22765.4 LDB: ============= START OF LOAD BALANCING ============== 22765.8 LDB: Largest compute 798 load 0.041915 is 12.8% of average load 0.327050 LDB: Average compute 0.011191 is 3.4% of average load 0.327050 LDB: TIME 22765.8 LOAD: AVG 0.32705 MAX 0.352619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22765.8 LOAD: AVG 0.32705 MAX 0.352619 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22765.8 LOAD: AVG 0.32705 MAX 0.344491 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22765.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22765.8 PRESSURE: 41143500 -116.771 -62.9957 69.2717 -62.9957 -57.4919 365.911 69.2717 365.911 -228.075 GPRESSURE: 41143500 -81.7538 -18.5479 142.352 -66.6744 -72.8823 351.631 34.0395 181.451 -233.274 PRESSAVG: 41143500 43.5122 42.3542 -21.8427 42.3542 -33.9629 -29.8535 -21.8427 -29.8535 12.7893 GPRESSAVG: 41143500 42.0934 42.7473 -20.9678 42.5398 -34.7541 -29.1303 -20.7909 -29.3643 13.3768 TIMING: 41143500 CPU: 22764.9, 0.00932005/step Wall: 22764.9, 0.00932005/step, 22.9286 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41143500 1938.3664 10482.5182 6840.1590 92.9430 -81474.6383 599.2741 0.0000 0.0000 24478.6921 -37042.6855 311.0784 -61521.3776 -36861.1012 309.6490 -134.1127 -129.3034 350409.0879 7.4462 6.9054 PRESSURE: 41144000 -47.2537 208.938 123.849 208.938 -388.092 -273.131 123.849 -273.131 -786.051 GPRESSURE: 41144000 -27.1011 25.1263 235.76 105.648 -345.496 -238.343 311.049 -374.386 -725.401 PRESSAVG: 41144000 8.78183 91.5828 -11.8073 91.5828 10.5757 14.7457 -11.8073 14.7457 22.5907 GPRESSAVG: 41144000 8.5925 92.1826 -11.8874 92.8288 11.2768 14.7594 -10.5133 16.2729 21.9254 TIMING: 41144000 CPU: 22769.5, 0.00926901/step Wall: 22769.5, 0.00926901/step, 22.8018 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41144000 1924.6992 10521.6857 6825.3200 97.1967 -81726.5279 732.1555 0.0000 0.0000 24308.0879 -37317.3829 308.9103 -61625.4708 -37146.2774 308.9849 -407.1322 -365.9995 349894.9741 13.9828 13.9316 PRESSURE: 41144500 -46.3085 -53.4278 292.444 -53.4278 -234.461 484.013 292.444 484.013 -144.552 GPRESSURE: 41144500 -72.9027 32.1618 67.4595 -236.577 -276.458 341.702 316.665 383.638 -47.6467 PRESSAVG: 41144500 -8.21701 47.8674 -1.4027 47.8674 36.64 -87.0906 -1.4027 -87.0906 22.5884 GPRESSAVG: 41144500 -8.96814 49.1942 -2.93799 46.9993 36.4606 -86.9779 -2.46345 -88.6789 22.2991 TIMING: 41144500 CPU: 22774.1, 0.00925679/step Wall: 22774.1, 0.00925679/step, 22.7704 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41144500 1888.7110 10425.6008 6910.5898 80.5959 -81570.9733 606.0421 0.0000 0.0000 24278.7650 -37380.6686 308.5377 -61659.4336 -37199.1033 308.9664 -141.7739 -132.3359 351695.1943 17.0038 16.5972 LDB: ============= START OF LOAD BALANCING ============== 22780.3 LDB: ============== END OF LOAD BALANCING =============== 22780.3 LDB: =============== DONE WITH MIGRATION ================ 22780.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22780.7 LDB: Largest compute 3083 load 0.045063 is 13.7% of average load 0.329483 LDB: Average compute 0.011243 is 3.4% of average load 0.329483 LDB: TIME 22780.7 LOAD: AVG 0.329483 MAX 0.34981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22780.7 LOAD: AVG 0.329483 MAX 0.34981 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22780.7 LOAD: AVG 0.329483 MAX 0.347363 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22780.7 LDB: =============== DONE WITH MIGRATION ================ 22780.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41145000 WRITING COORDINATES TO RESTART FILE AT STEP 41145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41145000 -85.7103 -242.464 -218.203 -242.464 547.441 -19.7239 -218.203 -19.7239 509.859 GPRESSURE: 41145000 -10.7018 -159.157 -276.464 -256.513 537.727 -77.1983 -50.7418 122.345 462.548 PRESSAVG: 41145000 -50.3607 -16.616 42.7209 -16.616 71.0874 -50.2967 42.7209 -50.2967 20.2844 GPRESSAVG: 41145000 -49.7122 -16.7833 43.3128 -15.5745 70.4741 -49.933 42.5812 -48.9583 19.4504 TIMING: 41145000 CPU: 22778.9, 0.00947788/step Wall: 22778.9, 0.00947788/step, 23.3129 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41145000 1907.3366 10348.5006 6860.6382 83.3798 -81609.4284 899.4749 0.0000 0.0000 24333.3993 -37176.6990 309.2320 -61510.0983 -36995.3612 309.4191 323.8635 329.8579 351610.0780 13.6704 13.4041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41145000 PRESSURE: 41145500 -29.5981 167.382 -511.779 167.382 402.771 -195.869 -511.779 -195.869 110.818 GPRESSURE: 41145500 61.6748 190.282 -462.949 396.319 382.227 -228.703 -319.154 -161.114 118.886 PRESSAVG: 41145500 -55.5819 -44.1768 2.37046 -44.1768 46.3199 -52.3613 2.37046 -52.3613 8.79201 GPRESSAVG: 41145500 -53.8994 -43.7993 3.81703 -44.5022 46.4746 -51.8921 1.4506 -51.4825 6.93534 TIMING: 41145500 CPU: 22783.5, 0.00929337/step Wall: 22783.5, 0.00929337/step, 22.8578 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41145500 1896.7406 10327.4715 6822.5781 100.9225 -81791.7901 935.9253 0.0000 0.0000 24461.6243 -37246.5276 310.8615 -61708.1520 -37079.5289 310.2088 161.3304 187.5957 351407.0850 -0.1567 -0.1631 PRESSURE: 41146000 -8.06128 45.2646 -301.259 45.2646 280.645 128.89 -301.259 128.89 785.519 GPRESSURE: 41146000 97.4605 -93.8667 -299.964 166.229 353.764 -100.396 -260.307 -23.003 720.17 PRESSAVG: 41146000 42.258 -0.840903 -21.1236 -0.840903 -35.5082 -17.256 -21.1236 -17.256 -7.40781 GPRESSAVG: 41146000 42.1912 -0.51183 -20.0219 -2.38061 -35.1308 -16.7344 -22.5401 -17.5711 -6.99027 TIMING: 41146000 CPU: 22788.1, 0.00927258/step Wall: 22788.1, 0.00927258/step, 22.8054 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41146000 1853.7126 10410.2063 6836.3914 92.4818 -81768.5232 1023.4240 0.0000 0.0000 24398.9026 -37153.4043 310.0644 -61552.3070 -36987.0635 309.6409 352.7009 390.4649 350808.9304 -0.2193 0.0234 PRESSURE: 41146500 393.335 -146.696 244.885 -146.696 -291.924 138.217 244.885 138.217 -199.594 GPRESSURE: 41146500 367.97 -87.5331 148.29 -136.746 -168.646 245.2 151.663 71.1339 -215.261 PRESSAVG: 41146500 1.17861 7.07549 -20.8508 7.07549 -47.8686 -11.4229 -20.8508 -11.4229 9.36982 GPRESSAVG: 41146500 -0.560158 6.74374 -21.3748 6.24342 -46.31 -13.6892 -19.551 -12.7571 8.58501 TIMING: 41146500 CPU: 22792.8, 0.00928737/step Wall: 22792.8, 0.00928737/step, 22.8405 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41146500 1856.8980 10466.6764 6786.8194 96.9289 -81329.7943 700.4955 0.0000 0.0000 24521.6744 -36900.3016 311.6246 -61421.9760 -36721.0791 310.6339 -32.7278 -5.3124 351257.5839 -12.4401 -12.7617 LDB: ============= START OF LOAD BALANCING ============== 22795.2 LDB: ============== END OF LOAD BALANCING =============== 22795.2 LDB: =============== DONE WITH MIGRATION ================ 22795.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22795.6 LDB: Largest compute 1766 load 0.041465 is 12.6% of average load 0.328329 LDB: Average compute 0.011216 is 3.4% of average load 0.328329 LDB: TIME 22795.6 LOAD: AVG 0.328329 MAX 0.356213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22795.6 LOAD: AVG 0.328329 MAX 0.356213 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22795.6 LOAD: AVG 0.328329 MAX 0.346151 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22795.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22795.6 PRESSURE: 41147000 -269.984 106.991 -71.8683 106.991 -111.373 51.1889 -71.8683 51.1889 250.809 GPRESSURE: 41147000 -325.769 205.406 -131.374 170.307 7.29021 147.798 -180.388 -64.1938 206.88 PRESSAVG: 41147000 29.9318 -6.22561 -20.7641 -6.22561 3.56549 16.8705 -20.7641 16.8705 42.9717 GPRESSAVG: 41147000 31.0587 -5.95948 -20.9656 -3.6899 3.85987 17.6247 -21.5789 15.2185 42.2478 TIMING: 41147000 CPU: 22797.4, 0.00924576/step Wall: 22797.4, 0.00924576/step, 22.7369 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41147000 1887.8663 10507.4885 6836.7211 87.5663 -81094.5462 556.3072 0.0000 0.0000 24399.8854 -36818.7114 310.0769 -61218.5968 -36647.8355 310.9435 -43.5162 -37.1997 350969.5819 25.4897 25.7221 PRESSURE: 41147500 -120.916 -107.637 66.8779 -107.637 377.129 -134.944 66.8779 -134.944 102.497 GPRESSURE: 41147500 -65.2384 -51.332 209.693 -166.025 429.289 -162.237 110.14 -96.9975 71.9988 PRESSAVG: 41147500 5.28882 27.0205 12.7617 27.0205 -4.219 -81.9237 12.7617 -81.9237 -10.7549 GPRESSAVG: 41147500 3.89969 26.416 13.2345 28.1233 -3.41512 -83.8878 10.0317 -82.473 -10.1454 TIMING: 41147500 CPU: 22802, 0.00921123/step Wall: 22802, 0.00921123/step, 22.6507 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41147500 1826.5872 10570.2553 6864.1228 82.7079 -81309.0974 509.8775 0.0000 0.0000 24413.0096 -37042.5371 310.2437 -61455.5467 -36869.7609 311.4655 119.5701 145.3499 351281.3904 -3.2283 -3.2203 PRESSURE: 41148000 529.694 212.258 90.6098 212.258 303.495 -117.935 90.6098 -117.935 307.073 GPRESSURE: 41148000 441.002 228.121 -43.3504 458.829 383.877 -170.859 113.419 -118.03 351.24 PRESSAVG: 41148000 -40.2518 49.1348 2.89387 49.1348 6.35464 -89.3942 2.89387 -89.3942 -6.45994 GPRESSAVG: 41148000 -40.6549 48.7975 2.62802 50.573 6.33142 -87.2561 2.18654 -89.1429 -7.89787 TIMING: 41148000 CPU: 22806.6, 0.00917926/step Wall: 22806.6, 0.00917927/step, 22.5708 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41148000 1845.1720 10438.4190 6811.3400 110.8206 -81519.5245 720.5690 0.0000 0.0000 24574.5250 -37018.6789 312.2963 -61593.2039 -36847.9838 310.7610 380.0874 392.0396 350384.8555 -13.4524 -14.0738 LDB: ============= START OF LOAD BALANCING ============== 22810 LDB: ============== END OF LOAD BALANCING =============== 22810 LDB: =============== DONE WITH MIGRATION ================ 22810 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22810.4 LDB: Largest compute 3083 load 0.041481 is 12.6% of average load 0.328465 LDB: Average compute 0.011226 is 3.4% of average load 0.328465 LDB: TIME 22810.4 LOAD: AVG 0.328465 MAX 0.356945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22810.4 LOAD: AVG 0.328465 MAX 0.356945 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22810.4 LOAD: AVG 0.328465 MAX 0.346145 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22810.4 LDB: =============== DONE WITH MIGRATION ================ 22810.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41148500 -407.883 -297.699 281.501 -297.699 -21.5715 -3.01009 281.501 -3.01009 -334.432 GPRESSURE: 41148500 -367.757 -206.401 284.101 -324.213 -30.7275 -37.5248 231.428 -143.221 -291.921 PRESSAVG: 41148500 15.0414 58.4072 40.4939 58.4072 -1.21151 -29.0337 40.4939 -29.0337 24.3366 GPRESSAVG: 41148500 17.0776 60.1128 42.0206 58.2587 -1.90404 -28.8262 39.8431 -29.3581 24.1924 TIMING: 41148500 CPU: 22811.2, 0.00921696/step Wall: 22811.2, 0.00921696/step, 22.6622 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41148500 1928.4571 10297.4970 6838.5492 85.8147 -81271.4988 648.4988 0.0000 0.0000 24461.9342 -37010.7477 310.8654 -61472.6819 -36832.6765 310.4997 -254.6286 -230.1351 350652.4154 12.7222 13.1220 PRESSURE: 41149000 262.563 125.048 -186.996 125.048 -397.986 -207.937 -186.996 -207.937 -122.583 GPRESSURE: 41149000 291.655 137.826 -55.9651 -14.5986 -312.972 -365.571 -166.478 -59.3215 -135.974 PRESSAVG: 41149000 -3.37313 33.8542 60.0719 33.8542 -27.187 -40.0856 60.0719 -40.0856 -14.6706 GPRESSAVG: 41149000 -3.67738 33.8516 61.2879 33.1233 -27.6237 -40.8116 60.3935 -40.2968 -14.4204 TIMING: 41149000 CPU: 22815.8, 0.00918635/step Wall: 22815.8, 0.00918635/step, 22.5857 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41149000 1931.9703 10344.8305 6849.2382 98.7767 -81320.9375 680.5670 0.0000 0.0000 24276.4163 -37139.1385 308.5079 -61415.5548 -36953.1481 309.7628 -86.0020 -52.4303 350855.9866 -15.0769 -15.2405 PRESSURE: 41149500 -164.441 298.035 -430.975 298.035 202.466 261.152 -430.975 261.152 -283.354 GPRESSURE: 41149500 -130.15 85.0935 -447.748 429.622 186.933 381.579 -294.562 431.785 -257.356 PRESSAVG: 41149500 103.304 -14.7261 30.7489 -14.7261 -50.9855 -41.7725 30.7489 -41.7725 -14.1739 GPRESSAVG: 41149500 103.837 -15.2096 29.8796 -13.7382 -52.3715 -39.9496 29.8981 -43.0991 -11.3803 TIMING: 41149500 CPU: 22820.4, 0.00922223/step Wall: 22820.4, 0.00922223/step, 22.6726 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41149500 1851.7708 10377.7839 6828.2470 98.2498 -81428.5171 639.3865 0.0000 0.0000 24564.1895 -37068.8897 312.1649 -61633.0792 -36882.5458 309.8949 -81.7766 -66.8576 351310.8261 12.7150 13.3618 LDB: ============= START OF LOAD BALANCING ============== 22824.7 LDB: ============== END OF LOAD BALANCING =============== 22824.7 LDB: =============== DONE WITH MIGRATION ================ 22824.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22825.1 LDB: Largest compute 3083 load 0.042439 is 13.0% of average load 0.327594 LDB: Average compute 0.011225 is 3.4% of average load 0.327594 LDB: TIME 22825.1 LOAD: AVG 0.327594 MAX 0.352953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22825.1 LOAD: AVG 0.327594 MAX 0.352953 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22825.1 LOAD: AVG 0.327594 MAX 0.345223 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22825.1 LDB: =============== DONE WITH MIGRATION ================ 22825.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41150000 WRITING COORDINATES TO RESTART FILE AT STEP 41150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41150000 -280.134 -46.7074 188.487 -46.7074 -948.07 -258.627 188.487 -258.627 126.95 GPRESSURE: 41150000 -216.52 93.9424 326.186 -111.906 -843.359 -143.783 182.664 -347.845 43.0307 PRESSAVG: 41150000 56.6633 40.5539 29.8209 40.5539 -60.5998 -120.211 29.8209 -120.211 -16.5423 GPRESSAVG: 41150000 56.5613 38.6232 28.3782 41.1642 -59.7285 -120.139 31.0841 -120.291 -14.4827 TIMING: 41150000 CPU: 22825.1, 0.00929432/step Wall: 22825.1, 0.00929432/step, 22.8485 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41150000 1972.1977 10439.3689 6860.2888 92.3006 -81089.5910 483.3177 0.0000 0.0000 24629.1507 -36612.9666 312.9905 -61242.1173 -36438.3235 310.9840 -367.0847 -338.9493 350914.4803 -6.8263 -5.8833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41150000 PRESSURE: 41150500 -244.466 -98.6039 322.409 -98.6039 -62.298 -86.1305 322.409 -86.1305 -86.2933 GPRESSURE: 41150500 -331.732 22.148 264.336 -177.504 43.7035 71.6778 257.905 -57.4617 -64.1741 PRESSAVG: 41150500 54.9919 -35.8476 34.9009 -35.8476 -65.5718 -66.9243 34.9009 -66.9243 32.3184 GPRESSAVG: 41150500 54.9437 -36.317 33.6215 -34.3947 -65.0495 -69.8618 36.2662 -68.3447 32.6042 TIMING: 41150500 CPU: 22829.7, 0.00926582/step Wall: 22829.7, 0.00926582/step, 22.7772 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41150500 1891.4392 10451.6639 6813.7369 86.6811 -81424.6974 662.0284 0.0000 0.0000 24596.9530 -36922.1950 312.5813 -61519.1479 -36740.1322 311.7548 -131.0191 -117.4008 352330.7157 7.2461 7.4995 PRESSURE: 41151000 -4.20746 -40.6702 81.0607 -40.6702 702.154 49.965 81.0607 49.965 473.122 GPRESSURE: 41151000 69.9072 -94.4855 59.5493 -225.28 818.509 34.8763 27.441 100.306 387.755 PRESSAVG: 41151000 46.3257 9.44173 -33.2226 9.44173 -65.5812 -34.0213 -33.2226 -34.0213 0.653539 GPRESSAVG: 41151000 44.4161 9.08434 -30.304 8.52687 -65.2181 -32.1343 -32.6685 -31.2972 0.12289 TIMING: 41151000 CPU: 22834.3, 0.00925035/step Wall: 22834.3, 0.00925035/step, 22.7379 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41151000 1915.8358 10462.2519 6859.2770 69.5543 -81654.5308 874.9242 0.0000 0.0000 24573.3844 -36899.3031 312.2818 -61472.6875 -36720.6112 310.7489 390.3562 425.3905 349173.1318 -6.2007 -6.8930 LDB: ============= START OF LOAD BALANCING ============== 22839.6 LDB: ============== END OF LOAD BALANCING =============== 22839.6 LDB: =============== DONE WITH MIGRATION ================ 22839.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22840 LDB: Largest compute 732 load 0.043523 is 13.2% of average load 0.329534 LDB: Average compute 0.011246 is 3.4% of average load 0.329534 LDB: TIME 22840 LOAD: AVG 0.329534 MAX 0.355377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22840 LOAD: AVG 0.329534 MAX 0.355377 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22840 LOAD: AVG 0.329534 MAX 0.347073 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22840 LDB: =============== DONE WITH MIGRATION ================ 22840 Info: useSync: 1 useProxySync: 0 PRESSURE: 41151500 421.772 -101.955 -319.044 -101.955 -160.224 43.6457 -319.044 43.6457 146.651 GPRESSURE: 41151500 447.324 -265.774 -296.422 -235.958 -146.528 99.8394 -230.25 24.7813 134.888 PRESSAVG: 41151500 13.1646 -119.26 24.3909 -119.26 8.3933 23.5688 24.3909 23.5688 3.69254 GPRESSAVG: 41151500 13.6973 -118.27 23.323 -117.021 7.4522 22.8567 24.9502 23.4907 3.851 TIMING: 41151500 CPU: 22839, 0.00933506/step Wall: 22839, 0.00933506/step, 22.9448 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41151500 1897.4894 10349.5950 6866.3127 87.9664 -81458.1663 905.6282 0.0000 0.0000 24459.2949 -36891.8795 310.8319 -61351.1745 -36715.4541 310.7840 136.0663 145.2277 351119.7200 8.4168 8.3335 PRESSURE: 41152000 97.6009 -319.533 310.582 -319.533 148.664 -8.44023 310.582 -8.44023 136.502 GPRESSURE: 41152000 102.079 -165.215 227.24 -291.792 223.399 31.4032 363.077 -116.484 137.623 PRESSAVG: 41152000 19.1667 -3.57395 54.1763 -3.57395 -34.073 6.17046 54.1763 6.17046 -14.9088 GPRESSAVG: 41152000 18.1188 -5.0971 54.6454 -5.52355 -33.133 6.36653 53.0152 5.81876 -14.9932 TIMING: 41152000 CPU: 22843.6, 0.00926078/step Wall: 22843.6, 0.00926078/step, 22.7609 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41152000 1868.4238 10264.9899 6868.4907 82.2295 -81384.4129 663.3988 0.0000 0.0000 24463.9222 -37172.9579 310.8907 -61636.8801 -36984.3617 309.9428 127.5890 154.3670 350739.0310 -9.9384 -10.0025 PRESSURE: 41152500 685.082 -152.062 33.0095 -152.062 96.172 -45.9025 33.0095 -45.9025 422.489 GPRESSURE: 41152500 608.317 -88.1217 149.928 -155.418 259.401 -144.066 58.0247 11.3773 423.467 PRESSAVG: 41152500 72.0565 -19.2514 47.8037 -19.2514 -21.2011 -5.27743 47.8037 -5.27743 -12.8606 GPRESSAVG: 41152500 71.9556 -19.1168 46.8194 -18.4811 -22.5954 -5.84149 48.8785 -4.27477 -12.3058 TIMING: 41152500 CPU: 22848.3, 0.00929487/step Wall: 22848.3, 0.00929487/step, 22.8434 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41152500 1910.3406 10390.4784 6847.5775 86.9217 -81431.0572 748.6772 0.0000 0.0000 24313.2647 -37133.7972 308.9761 -61447.0619 -36960.5214 309.8230 401.2479 430.3953 351294.5938 12.6649 12.3515 LDB: ============= START OF LOAD BALANCING ============== 22854.5 LDB: ============== END OF LOAD BALANCING =============== 22854.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22854.5 LDB: ============= START OF LOAD BALANCING ============== 22854.8 LDB: Largest compute 1040 load 0.043334 is 13.3% of average load 0.326709 LDB: Average compute 0.011169 is 3.4% of average load 0.326709 LDB: TIME 22854.8 LOAD: AVG 0.326709 MAX 0.357543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22854.8 LOAD: AVG 0.326709 MAX 0.357543 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22854.8 LOAD: AVG 0.326709 MAX 0.343818 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22854.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22854.8 PRESSURE: 41153000 260.268 240.404 268.379 240.404 -363.543 253.522 268.379 253.522 170.776 GPRESSURE: 41153000 133.245 307.489 346.43 262.009 -199.173 212.749 217.176 260.428 187.711 PRESSAVG: 41153000 -35.5778 35.7986 17.4447 35.7986 13.6174 -14.609 17.4447 -14.609 2.766 GPRESSAVG: 41153000 -36.8239 35.5612 17.858 35.7837 15.6289 -15.5644 18.3325 -15.4845 2.44526 TIMING: 41153000 CPU: 22852.9, 0.00933836/step Wall: 22852.9, 0.00933836/step, 22.949 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41153000 1894.3386 10424.1026 6907.0450 88.5001 -81366.9826 818.6151 0.0000 0.0000 24352.4710 -36881.9102 309.4744 -61234.3811 -36715.4530 309.9792 22.5004 40.5942 351402.7875 -6.3982 -6.2499 PRESSURE: 41153500 574.423 80.0508 -134.33 80.0508 319.219 -315.876 -134.33 -315.876 1197.59 GPRESSURE: 41153500 614.594 60.6307 -68.1308 -23.866 303.141 -498.513 -143.603 -350.338 1182.28 PRESSAVG: 41153500 58.6179 19.6532 14.6824 19.6532 -5.73174 12.6437 14.6824 12.6437 1.38009 GPRESSAVG: 41153500 58.5723 19.0474 15.8306 20.2171 -6.50687 12.7851 15.8219 14.2665 -0.0159504 TIMING: 41153500 CPU: 22857.5, 0.00921316/step Wall: 22857.5, 0.00921316/step, 22.6401 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41153500 1868.2628 10395.1159 6821.0800 77.2726 -81614.8403 994.2095 0.0000 0.0000 24443.8262 -37015.0732 310.6353 -61458.8994 -36833.8167 311.3636 697.0787 700.0062 351016.5560 18.0888 17.3498 PRESSURE: 41154000 91.9094 3.43303 360.851 3.43303 -119.632 -91.1102 360.851 -91.1102 490.708 GPRESSURE: 41154000 127.64 -33.475 392.79 138.879 4.79059 -80.6835 334.53 -70.1191 411.403 PRESSAVG: 41154000 17.724 46.1443 48.0413 46.1443 2.50599 32.655 48.0413 32.655 -7.75997 GPRESSAVG: 41154000 16.9475 48.6839 46.7535 46.6865 1.71802 34.3354 46.4823 29.6018 -7.71782 TIMING: 41154000 CPU: 22862.1, 0.00920824/step Wall: 22862.1, 0.00920824/step, 22.6267 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41154000 1889.9766 10362.3162 6855.4727 93.5077 -81627.3273 801.5283 0.0000 0.0000 24358.7733 -37265.7524 309.5545 -61624.5257 -37087.2180 309.7749 154.3283 181.2779 351238.5518 4.1567 3.6492 PRESSURE: 41154500 -242.544 138.31 -55.2815 138.31 -107.509 111.011 -55.2815 111.011 -711.429 GPRESSURE: 41154500 -221.491 148.694 136.332 247.302 -120.624 63.9591 -40.5958 16.1621 -675.094 PRESSAVG: 41154500 11.0546 -28.7444 -16.0174 -28.7444 40.5004 16.008 -16.0174 16.008 25.1103 GPRESSAVG: 41154500 10.2863 -31.2401 -16.8482 -29.8964 41.026 15.3926 -12.9468 18.0794 26.6249 TIMING: 41154500 CPU: 22866.8, 0.00922446/step Wall: 22866.8, 0.00922446/step, 22.6653 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41154500 1915.1642 10562.2408 6842.7987 81.3812 -81459.0263 621.7498 0.0000 0.0000 24356.4125 -37079.2791 309.5245 -61435.6916 -36892.8231 310.2544 -353.8272 -339.0696 350228.5043 25.5551 25.9790 LDB: ============= START OF LOAD BALANCING ============== 22869.2 LDB: ============== END OF LOAD BALANCING =============== 22869.2 LDB: =============== DONE WITH MIGRATION ================ 22869.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22869.6 LDB: Largest compute 3084 load 0.039839 is 12.1% of average load 0.329479 LDB: Average compute 0.011229 is 3.4% of average load 0.329479 LDB: TIME 22869.6 LOAD: AVG 0.329479 MAX 0.355567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22869.6 LOAD: AVG 0.329479 MAX 0.355567 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22869.6 LOAD: AVG 0.329479 MAX 0.346804 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22869.6 LDB: =============== DONE WITH MIGRATION ================ 22869.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41155000 WRITING COORDINATES TO RESTART FILE AT STEP 41155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41155000 41.6332 102.159 107.74 102.159 -80.7381 29.606 107.74 29.606 -154.875 GPRESSURE: 41155000 45.85 24.9889 97.574 67.0217 -32.166 236.676 -61.9377 217.138 -158.174 PRESSAVG: 41155000 60.05 6.93343 48.3653 6.93343 16.1946 -1.05414 48.3653 -1.05414 8.51044 GPRESSAVG: 41155000 59.956 5.12972 48.4653 5.74324 16.914 -0.226044 47.3682 -1.23986 8.80555 TIMING: 41155000 CPU: 22871.4, 0.00928995/step Wall: 22871.4, 0.00928995/step, 22.8249 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41155000 1944.6166 10515.1970 6897.9599 90.9105 -81390.7569 708.0804 0.0000 0.0000 24426.8197 -36807.1727 310.4192 -61233.9925 -36624.3888 311.3196 -64.6599 -48.1635 350476.6019 28.2517 28.5585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41155000 PRESSURE: 41155500 301.878 128.647 296.438 128.648 -61.2448 122.372 296.438 122.372 167.345 GPRESSURE: 41155500 205.747 68.4223 302.145 -81.903 10.8859 96.726 299.16 131.493 286.2 PRESSAVG: 41155500 11.9295 -41.9954 30.7036 -41.9954 -19.2477 18.2013 30.7036 18.2013 -17.4125 GPRESSAVG: 41155500 13.9416 -42.6138 28.5984 -41.028 -20.8634 18.9709 31.5257 18.0163 -16.3282 TIMING: 41155500 CPU: 22876, 0.00927321/step Wall: 22876, 0.00927321/step, 22.7825 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41155500 1963.7054 10542.4232 6861.5087 89.0187 -81406.2456 769.5744 0.0000 0.0000 24306.8607 -36873.1544 308.8947 -61180.0152 -36693.1351 311.5846 135.9930 167.6109 351092.8550 -8.2435 -7.7500 PRESSURE: 41156000 -305.964 229.518 -23.8351 229.518 -660.649 387.961 -23.8351 387.961 -59.2772 GPRESSURE: 41156000 -255.401 258.122 -147.524 79.2817 -552.079 411.307 87.0103 381.801 -178.675 PRESSAVG: 41156000 -10.6376 24.3504 38.076 24.3504 0.878978 -0.350278 38.076 -0.350278 -8.12034 GPRESSAVG: 41156000 -11.5877 25.5038 38.5148 22.9542 2.26243 0.683435 37.1529 -0.615934 -7.96227 TIMING: 41156000 CPU: 22880.7, 0.0092348/step Wall: 22880.7, 0.0092348/step, 22.6868 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41156000 1927.5678 10544.1121 6801.0796 80.3039 -81431.0010 509.7477 0.0000 0.0000 24638.4702 -36929.7197 313.1089 -61568.1899 -36753.0819 310.9987 -341.9635 -328.7182 349903.6576 -5.9597 -5.7625 LDB: ============= START OF LOAD BALANCING ============== 22884 LDB: ============== END OF LOAD BALANCING =============== 22884 LDB: =============== DONE WITH MIGRATION ================ 22884 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22884.4 LDB: Largest compute 216 load 0.040810 is 12.4% of average load 0.329915 LDB: Average compute 0.011247 is 3.4% of average load 0.329915 LDB: TIME 22884.4 LOAD: AVG 0.329915 MAX 0.350393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22884.4 LOAD: AVG 0.329915 MAX 0.350393 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22884.4 LOAD: AVG 0.329915 MAX 0.347835 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22884.4 LDB: =============== DONE WITH MIGRATION ================ 22884.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41156500 -516.214 -138.659 134.653 -138.659 -540.678 136 134.653 136 340.667 GPRESSURE: 41156500 -341.928 -213.164 256.538 -152.28 -422.511 104.278 214.375 -36.5852 120.892 PRESSAVG: 41156500 -16.0549 28.699 -48.8931 28.699 59.1753 67.1213 -48.8931 67.1213 33.2429 GPRESSAVG: 41156500 -15.8359 31.6991 -49.153 28.8939 57.0323 65.406 -50.133 67.5145 33.9782 TIMING: 41156500 CPU: 22885.3, 0.00922801/step Wall: 22885.3, 0.00922801/step, 22.6689 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41156500 1937.8186 10457.3235 6845.6193 103.4898 -81121.1137 472.9945 0.0000 0.0000 24390.3324 -36913.5356 309.9555 -61303.8681 -36740.5901 310.1899 -238.7417 -214.5159 351956.3755 25.4544 25.0582 PRESSURE: 41157000 -279.517 -120.307 -13.2413 -120.307 161.503 -524.7 -13.2413 -524.7 381.732 GPRESSURE: 41157000 -137.806 -271.52 60.4811 -20.7854 -11.8686 -324.848 -64.3946 -284.382 410.15 PRESSAVG: 41157000 47.6737 35.5117 59.0267 35.5117 -59.6618 14.0918 59.0267 14.0918 -32.0961 GPRESSAVG: 41157000 48.1167 34.9172 59.5297 37.0411 -60.7505 14.9823 61.2372 14.1105 -31.7878 TIMING: 41157000 CPU: 22889.9, 0.00921764/step Wall: 22889.9, 0.00921764/step, 22.6421 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41157000 1928.7038 10451.2394 6866.8342 97.7228 -81571.5977 850.9196 0.0000 0.0000 24350.1762 -37026.0017 309.4452 -61376.1779 -36848.1323 309.7958 87.9060 86.8250 351285.1007 -14.6947 -14.8072 PRESSURE: 41157500 56.9951 -259.089 129.671 -259.089 254.018 74.1163 129.671 74.1163 178.44 GPRESSURE: 41157500 139.84 -295.195 166.702 -280.434 182.709 170.137 64.2617 20.7271 113.74 PRESSAVG: 41157500 15.9303 56.733 42.3978 56.733 -49.2312 45.9049 42.3978 45.9049 26.9428 GPRESSAVG: 41157500 14.0719 57.0268 41.1523 57.9186 -47.6 45.0993 42.0295 45.5176 26.837 TIMING: 41157500 CPU: 22894.5, 0.00923985/step Wall: 22894.5, 0.00923985/step, 22.6954 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41157500 1914.6029 10538.7870 6854.6554 97.6196 -81702.9898 736.0105 0.0000 0.0000 24369.4582 -37191.8562 309.6902 -61561.3144 -37016.8577 310.5311 163.1512 145.4298 348877.0934 -2.1194 -2.2303 LDB: ============= START OF LOAD BALANCING ============== 22898.8 LDB: ============== END OF LOAD BALANCING =============== 22898.8 LDB: =============== DONE WITH MIGRATION ================ 22898.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22899.2 LDB: Largest compute 3083 load 0.042094 is 12.8% of average load 0.328988 LDB: Average compute 0.011264 is 3.4% of average load 0.328988 LDB: TIME 22899.2 LOAD: AVG 0.328988 MAX 0.354405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22899.2 LOAD: AVG 0.328988 MAX 0.354405 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22899.2 LOAD: AVG 0.328988 MAX 0.34601 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22899.2 LDB: =============== DONE WITH MIGRATION ================ 22899.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41158000 -131.968 -210.113 -18.8659 -210.113 -469.485 120.964 -18.8659 120.964 627.637 GPRESSURE: 41158000 -15.9266 -220.706 -76.1958 -129.683 -472.081 349.866 -69.6329 -35.7207 595.12 PRESSAVG: 41158000 28.9329 68.4218 30.8288 68.4218 -32.2566 15.9853 30.8288 15.9853 -27.3723 GPRESSAVG: 41158000 27.7029 68.7379 31.5923 68.6618 -34.175 17.4505 31.8686 15.9673 -27.1343 TIMING: 41158000 CPU: 22899.1, 0.00926123/step Wall: 22899.1, 0.00926124/step, 22.7466 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41158000 1963.1908 10419.7443 6908.9579 95.1847 -81773.4521 833.8145 0.0000 0.0000 24238.6901 -37313.8698 308.0284 -61552.5599 -37133.1849 309.8206 8.7281 35.7043 349303.8119 -10.2320 -11.2021 PRESSURE: 41158500 535.899 323.628 -93.2992 323.628 759.49 -114.361 -93.2992 -114.361 629.948 GPRESSURE: 41158500 556.951 257.039 -25.6595 275.902 753.218 -102.038 -117.404 5.85854 634.342 PRESSAVG: 41158500 94.7466 26.6405 25.4974 26.6405 -71.5819 28.1608 25.4974 28.1608 17.3997 GPRESSAVG: 41158500 94.7464 26.7079 25.9109 27.327 -71.4858 27.0131 24.2692 27.6174 16.4289 TIMING: 41158500 CPU: 22903.8, 0.00924669/step Wall: 22903.8, 0.00924669/step, 22.7096 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41158500 1839.3106 10345.6460 6831.1325 90.9550 -81820.2469 987.4703 0.0000 0.0000 24200.6462 -37525.0864 307.5450 -61725.7326 -37349.7798 308.5778 641.7791 648.1704 351498.8333 13.5215 13.2298 PRESSURE: 41159000 166.476 62.313 -35.5727 62.313 205.013 362.323 -35.5727 362.323 -9.25001 GPRESSURE: 41159000 280.487 28.3567 -192.97 191.167 108.269 379.919 54.5741 255.331 -26.6664 PRESSAVG: 41159000 75.3303 -13.1866 -36.451 -13.1866 -20.2832 20.8775 -36.451 20.8775 -21.893 GPRESSAVG: 41159000 72.6752 -15.2831 -36.8356 -12.1766 -21.5625 20.5915 -36.4187 21.9186 -21.1954 TIMING: 41159000 CPU: 22908.4, 0.00921818/step Wall: 22908.4, 0.00921818/step, 22.6383 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41159000 1927.7762 10441.0069 6869.5810 91.5266 -81641.9753 796.4237 0.0000 0.0000 24178.0389 -37337.6220 307.2577 -61515.6609 -37167.1868 309.1547 120.7463 120.6968 350624.1583 11.0514 9.9724 LDB: ============= START OF LOAD BALANCING ============== 22913.6 LDB: ============== END OF LOAD BALANCING =============== 22913.6 LDB: =============== DONE WITH MIGRATION ================ 22913.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22914 LDB: Largest compute 3084 load 0.042661 is 13.0% of average load 0.328361 LDB: Average compute 0.011223 is 3.4% of average load 0.328361 LDB: TIME 22914 LOAD: AVG 0.328361 MAX 0.354132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22914 LOAD: AVG 0.328361 MAX 0.354132 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22914 LOAD: AVG 0.328361 MAX 0.346144 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22914 LDB: =============== DONE WITH MIGRATION ================ 22914 Info: useSync: 1 useProxySync: 0 PRESSURE: 41159500 356.313 -396.045 -278.957 -396.045 -210.913 -218.921 -278.957 -218.921 109.668 GPRESSURE: 41159500 262.228 -310.27 -253.94 -110.891 -235.578 -2.20611 -271.351 -163.597 246.693 PRESSAVG: 41159500 37.0915 6.99346 -23.1744 6.99346 -39.619 19.4497 -23.1744 19.4497 -7.86405 GPRESSAVG: 41159500 37.8889 9.98651 -22.7594 5.87881 -40.3924 17.248 -22.1742 18.8498 -7.09715 TIMING: 41159500 CPU: 22913, 0.00925269/step Wall: 22913, 0.00925269/step, 22.7218 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41159500 1922.4570 10400.4997 6826.5995 97.1781 -81675.2292 819.5825 0.0000 0.0000 24163.3685 -37445.5439 307.0712 -61608.9124 -37277.5235 308.4646 85.0224 91.1145 349595.3895 -3.4638 -3.2002 PRESSURE: 41160000 -298.379 125.39 -8.69269 125.39 -406.793 234.091 -8.69269 234.091 73.6664 GPRESSURE: 41160000 -272.385 75.0038 95.9623 105.956 -412.124 177.997 -2.11396 157.429 99.4029 PRESSAVG: 41160000 -13.618 45.0661 -31.9868 45.0661 -9.97931 -21.0493 -31.9868 -21.0493 -26.6353 GPRESSAVG: 41160000 -13.3078 44.1685 -31.6927 44.6556 -11.3565 -18.4226 -33.612 -22.6844 -25.8392 TIMING: 41160000 CPU: 22917.6, 0.00925567/step Wall: 22917.6, 0.00925567/step, 22.7278 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41160000 1929.8428 10558.2508 6811.2309 81.2247 -81612.8128 641.9471 0.0000 0.0000 24391.6736 -37198.6428 309.9726 -61590.3164 -37022.4080 310.0694 -210.5017 -195.0352 351170.5097 -16.7442 -16.8345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41160000 WRITING COORDINATES TO DCD FILE AT STEP 41160000 WRITING COORDINATES TO RESTART FILE AT STEP 41160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41160500 57.8524 -22.0335 129.661 -22.0335 495.092 41.7722 129.661 41.7722 9.59806 GPRESSURE: 41160500 -53.5866 -84.9449 112.091 15.8454 594.752 34.2463 156.73 -38.025 97.6196 PRESSAVG: 41160500 11.1622 -13.1288 -10.2127 -13.1288 -5.46445 16.7667 -10.2127 16.7667 -2.0623 GPRESSAVG: 41160500 10.7065 -13.0845 -13.6932 -13.8801 -3.07192 16.6224 -9.31363 15.7742 -1.07601 TIMING: 41160500 CPU: 22922.4, 0.00951375/step Wall: 22922.4, 0.00951375/step, 23.3602 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41160500 1892.9675 10371.2451 6821.3408 91.0856 -81540.7191 624.3575 0.0000 0.0000 24454.6642 -37285.0584 310.7731 -61739.7227 -37115.8602 309.7971 187.5141 212.9283 349627.8647 1.2118 2.1862 LDB: ============= START OF LOAD BALANCING ============== 22928.5 LDB: ============== END OF LOAD BALANCING =============== 22928.5 LDB: =============== DONE WITH MIGRATION ================ 22928.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22928.9 LDB: Largest compute 1404 load 0.043616 is 13.3% of average load 0.328777 LDB: Average compute 0.011230 is 3.4% of average load 0.328777 LDB: TIME 22928.9 LOAD: AVG 0.328777 MAX 0.35346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22928.9 LOAD: AVG 0.328777 MAX 0.35346 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22928.9 LOAD: AVG 0.328777 MAX 0.346271 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22928.9 LDB: =============== DONE WITH MIGRATION ================ 22928.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41161000 76.4599 162.464 356.683 162.464 -345.956 190.022 356.683 190.022 497.318 GPRESSURE: 41161000 112.76 14.3944 124.419 84.8711 -261.457 19.2076 500.057 331.347 464.072 PRESSAVG: 41161000 -37.2043 75.7007 -9.61676 75.7007 57.4813 -68.2161 -9.61676 -68.2161 -13.8825 GPRESSAVG: 41161000 -35.9591 74.654 -8.33559 76.286 57.8889 -69.3054 -9.03067 -68.674 -15.0936 TIMING: 41161000 CPU: 22927, 0.00927187/step Wall: 22927, 0.00927187/step, 22.765 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41161000 1902.4591 10470.8212 6808.0653 101.5322 -81738.6142 741.4279 0.0000 0.0000 24276.5088 -37437.7998 308.5090 -61714.3086 -37252.2183 309.4222 75.9405 105.1249 350568.7016 2.1315 2.2787 PRESSURE: 41161500 -442.977 -219.203 206.379 -219.203 20.5061 -108.916 206.379 -108.916 210.006 GPRESSURE: 41161500 -520.295 -288.21 66.0119 -28.5755 32.5034 -35.1982 -20.4133 -195.676 291.183 PRESSAVG: 41161500 -29.0461 2.0186 81.9842 2.0186 11.8079 -39.9733 81.9842 -39.9733 -10.7144 GPRESSAVG: 41161500 -29.5396 1.64688 81.6881 1.58223 10.7753 -38.1444 82.3636 -39.6139 -9.33073 TIMING: 41161500 CPU: 22931.6, 0.00924694/step Wall: 22931.6, 0.00924694/step, 22.7025 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41161500 1900.7693 10447.4973 6896.2351 82.6862 -81733.3494 721.6741 0.0000 0.0000 24272.0784 -37412.4090 308.4527 -61684.4874 -37243.3677 308.8464 -70.8216 -65.5363 350293.4572 -9.3175 -9.3650 PRESSURE: 41162000 361.086 198.24 3.67416 198.24 227.746 -273.622 3.67416 -273.622 231.717 GPRESSURE: 41162000 310.131 123.445 30.4098 100.88 314.316 -192.433 -151.841 -360.167 222.934 PRESSAVG: 41162000 -83.3488 -24.5521 -47.7965 -24.5521 3.07968 -57.16 -47.7965 -57.16 -0.327571 GPRESSAVG: 41162000 -83.9472 -24.6945 -46.5603 -22.0934 3.90308 -57.9683 -47.6954 -57.7191 -0.619995 TIMING: 41162000 CPU: 22936.3, 0.00927758/step Wall: 22936.3, 0.00927758/step, 22.7765 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41162000 1932.4224 10525.9358 6895.4995 94.9119 -81606.7658 705.3768 0.0000 0.0000 24203.1290 -37249.4904 307.5765 -61452.6194 -37080.8860 309.8904 273.5165 282.4605 349882.1009 -26.8656 -26.8880 PRESSURE: 41162500 -138.824 92.7122 -94.8193 92.7122 51.1968 -68.6011 -94.8193 -68.6011 81.9686 GPRESSURE: 41162500 -34.4457 -111.885 -224.526 124.566 -61.3174 15.0814 -189.248 141.921 96.3349 PRESSAVG: 41162500 -19.2421 54.4517 -11.4905 54.4517 57.4955 -10.2132 -11.4905 -10.2132 21.1496 GPRESSAVG: 41162500 -17.7598 54.3129 -13.4152 53.8279 56.479 -12.4195 -10.4101 -9.6069 21.4634 TIMING: 41162500 CPU: 22940.9, 0.00927066/step Wall: 22940.9, 0.00927066/step, 22.7582 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41162500 1837.4891 10477.0462 6865.0814 101.3074 -81723.5088 666.1633 0.0000 0.0000 24559.1851 -37217.2364 312.1013 -61776.4215 -37031.8118 310.3135 -1.8861 0.1906 349772.2091 19.8010 20.0609 LDB: ============= START OF LOAD BALANCING ============== 22943.4 LDB: ============== END OF LOAD BALANCING =============== 22943.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22943.4 LDB: ============= START OF LOAD BALANCING ============== 22943.7 LDB: Largest compute 3083 load 0.041018 is 12.5% of average load 0.329320 LDB: Average compute 0.011236 is 3.4% of average load 0.329320 LDB: TIME 22943.7 LOAD: AVG 0.32932 MAX 0.356786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22943.8 LOAD: AVG 0.32932 MAX 0.356786 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22943.8 LOAD: AVG 0.32932 MAX 0.347217 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22943.8 LDB: =============== DONE WITH MIGRATION ================ 22943.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41163000 -269.543 22.022 199.709 22.022 18.5995 62.2951 199.709 62.2951 -360.805 GPRESSURE: 41163000 -110.338 -126.364 81.4398 -20.5442 -57.8624 147.118 86.227 11.1951 -374.527 PRESSAVG: 41163000 -96.9478 3.24683 -31.5765 3.24683 12.8334 0.266477 -31.5765 0.266477 -16.7116 GPRESSAVG: 41163000 -96.0873 3.21418 -32.1218 3.71284 10.924 -0.83237 -33.1846 0.143848 -16.8462 TIMING: 41163000 CPU: 22945.5, 0.00926791/step Wall: 22945.5, 0.00926791/step, 22.7501 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41163000 1956.4712 10579.5452 6830.8431 90.8796 -81425.4797 504.9206 0.0000 0.0000 24555.9381 -36906.8818 312.0601 -61462.8198 -36714.5863 311.2486 -203.9164 -180.9091 350574.7058 -33.6086 -34.0032 PRESSURE: 41163500 302.052 67.43 58.1731 67.43 261.313 40.6793 58.1731 40.6793 429.852 GPRESSURE: 41163500 467.281 169.447 61.0416 123.382 130.425 117.306 -189.267 77.7513 503.731 PRESSAVG: 41163500 -80.362 75.1792 -5.32924 75.1792 46.9635 7.1533 -5.32924 7.1533 -23.6289 GPRESSAVG: 41163500 -80.8828 75.2542 -3.46001 75.697 48.5767 8.32948 -6.02259 4.42306 -24.4765 TIMING: 41163500 CPU: 22950.2, 0.00923456/step Wall: 22950.2, 0.00923456/step, 22.667 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41163500 1894.8423 10544.5459 6876.2866 93.5065 -81630.8992 714.7597 0.0000 0.0000 24345.0531 -37161.9051 309.3801 -61506.9581 -36989.5274 310.8475 331.0724 367.1457 349330.6461 -19.0091 -18.9276 PRESSURE: 41164000 138.189 142.257 -322.877 142.257 -469.697 203.421 -322.877 203.421 170.326 GPRESSURE: 41164000 185.13 -123.734 -315.628 102.558 -311.46 114.395 -401.243 127.468 41.8544 PRESSAVG: 41164000 5.37749 41.4869 51.5176 41.4869 29.5427 -25.7389 51.5176 -25.7389 -4.08238 GPRESSAVG: 41164000 5.00564 41.5621 48.6291 42.4503 29.4616 -25.6969 49.9362 -24.0298 -4.99642 TIMING: 41164000 CPU: 22954.8, 0.00925662/step Wall: 22954.8, 0.00925662/step, 22.7199 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41164000 1875.0275 10315.3515 6883.3803 85.9741 -81685.1976 714.0765 0.0000 0.0000 24461.0955 -37350.2921 310.8548 -61811.3875 -37160.2959 309.6016 -53.7273 -28.1583 349022.5638 10.2793 9.8236 LDB: ============= START OF LOAD BALANCING ============== 22958.2 LDB: ============== END OF LOAD BALANCING =============== 22958.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22958.2 LDB: ============= START OF LOAD BALANCING ============== 22958.5 LDB: Largest compute 798 load 0.040637 is 12.3% of average load 0.330443 LDB: Average compute 0.011273 is 3.4% of average load 0.330443 LDB: TIME 22958.5 LOAD: AVG 0.330443 MAX 0.36132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22958.5 LOAD: AVG 0.330443 MAX 0.36132 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22958.6 LOAD: AVG 0.330443 MAX 0.347965 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22958.6 LDB: =============== DONE WITH MIGRATION ================ 22958.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41164500 460.483 -161.745 -218.638 -161.745 113.732 11.9698 -218.638 11.9698 223.129 GPRESSURE: 41164500 572.897 -209.525 -185.642 -288.616 126.935 158.54 -26.9453 -122.822 155.265 PRESSAVG: 41164500 -5.14624 87.6202 -23.5584 87.6202 26.5134 -15.7214 -23.5584 -15.7214 17.6373 GPRESSAVG: 41164500 -6.67139 86.8368 -24.8422 84.7125 27.6245 -16.0316 -22.0243 -13.3673 18.6085 TIMING: 41164500 CPU: 22959.4, 0.00927927/step Wall: 22959.4, 0.00927927/step, 22.7742 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41164500 1916.5346 10424.1239 6806.0751 79.9148 -81596.7823 572.5597 0.0000 0.0000 24446.6576 -37350.9165 310.6713 -61797.5741 -37175.0139 309.5477 265.7815 285.0322 348987.4365 13.0015 13.1872 PRESSURE: 41165000 -98.7672 -407.205 -221.18 -407.205 -664.904 70.2745 -221.18 70.2745 -332.477 GPRESSURE: 41165000 -121.475 -443.147 -249.89 -339.488 -515.067 113.349 -262.722 74.6007 -419.414 PRESSAVG: 41165000 26.9363 25.1597 -16.7146 25.1597 41.9742 -8.60116 -16.7146 -8.60116 1.09465 GPRESSAVG: 41165000 27.7401 24.3467 -16.9538 24.8285 42.1814 -9.88103 -19.4811 -9.58796 1.56021 TIMING: 41165000 CPU: 22964.1, 0.00930573/step Wall: 22964.1, 0.00930573/step, 22.8378 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41165000 1943.7103 10451.5551 6808.7170 96.5106 -81317.1186 409.0146 0.0000 0.0000 24291.3667 -37316.2442 308.6978 -61607.6109 -37147.1035 309.8093 -365.3826 -351.9851 350467.6222 23.3351 23.8272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41165000 WRITING COORDINATES TO DCD FILE AT STEP 41165000 WRITING COORDINATES TO RESTART FILE AT STEP 41165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41165500 -0.426049 -343.995 131.758 -343.995 120.61 417.675 131.758 417.675 289.432 GPRESSURE: 41165500 60.3022 -307.826 50.3708 -427.517 7.48853 448.75 83.6904 473.923 374.672 PRESSAVG: 41165500 -0.21561 -7.43005 -69.204 -7.43005 4.80353 -9.66424 -69.204 -9.66424 -20.1365 GPRESSAVG: 41165500 -0.862192 -8.44313 -70.0304 -6.19642 4.2554 -10.2142 -67.9365 -12.7261 -18.7603 TIMING: 41165500 CPU: 22968.8, 0.00937169/step Wall: 22968.8, 0.0093717/step, 22.9984 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41165500 1862.6936 10540.1818 6854.4434 85.3554 -81786.7257 809.9195 0.0000 0.0000 24431.7147 -37202.4174 310.4814 -61634.1321 -37019.8414 310.1422 136.5386 147.4875 350820.3989 -5.1829 -5.1224 LDB: ============= START OF LOAD BALANCING ============== 22973.1 LDB: ============== END OF LOAD BALANCING =============== 22973.1 LDB: =============== DONE WITH MIGRATION ================ 22973.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22973.5 LDB: Largest compute 3084 load 0.039375 is 12.0% of average load 0.328534 LDB: Average compute 0.011232 is 3.4% of average load 0.328534 LDB: TIME 22973.5 LOAD: AVG 0.328534 MAX 0.355413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22973.5 LOAD: AVG 0.328534 MAX 0.355413 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22973.5 LOAD: AVG 0.328534 MAX 0.34601 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22973.5 LDB: =============== DONE WITH MIGRATION ================ 22973.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41166000 26.6732 -42.1658 -125.388 -42.1658 159.091 146.059 -125.388 146.059 -363.286 GPRESSURE: 41166000 -10.2283 -259.732 -40.5377 111.737 209.118 26.3968 -132.952 68.9395 -406.914 PRESSAVG: 41166000 24.6496 9.93516 -38.2639 9.93516 -58.7382 -33.8318 -38.2639 -33.8318 -36.2385 GPRESSAVG: 41166000 25.0172 10.4321 -38.2002 10.4549 -59.6102 -32.7063 -37.5642 -30.8884 -37.4636 TIMING: 41166000 CPU: 22973.4, 0.00929824/step Wall: 22973.4, 0.00929824/step, 22.8168 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41166000 1909.0890 10361.7981 6810.7901 105.1329 -81490.2728 734.8663 0.0000 0.0000 24405.9543 -37162.6422 310.1540 -61568.5965 -36987.0815 310.8282 -59.1740 -69.3412 350502.8834 -23.4423 -24.0188 PRESSURE: 41166500 -531.413 -65.9316 195.76 -65.9316 108.92 81.2882 195.76 81.2882 -606.198 GPRESSURE: 41166500 -566.081 -86.8521 39.8849 27.3872 103.124 -58.5693 -138.065 73.833 -473.966 PRESSAVG: 41166500 6.03653 29.5903 -26.8714 29.5903 -32.6666 0.829865 -26.8714 0.829865 -23.4746 GPRESSAVG: 41166500 5.44494 30.1299 -26.8215 30.0309 -31.334 1.9034 -27.1523 -0.687438 -23.0496 TIMING: 41166500 CPU: 22978.1, 0.00928155/step Wall: 22978.1, 0.00928155/step, 22.7746 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41166500 1915.0925 10367.6239 6843.0355 87.4932 -81440.1710 552.5979 0.0000 0.0000 24337.0351 -37337.2929 309.2782 -61674.3280 -37162.1950 309.9393 -342.8970 -312.3078 349688.1502 -16.7016 -16.3129 PRESSURE: 41167000 -17.3575 31.9239 45.9772 31.9239 156.883 -235.42 45.9772 -235.42 73.9658 GPRESSURE: 41167000 -173.77 94.8514 73.2274 59.6462 313.732 -103.539 79.3214 -194.41 139.213 PRESSAVG: 41167000 27.0253 49.9282 -49.3407 49.9282 -49.3981 -32.249 -49.3407 -32.249 4.8635 GPRESSAVG: 41167000 25.079 49.0356 -48.978 50.3716 -50.6903 -34.4751 -49.7959 -31.494 2.32598 TIMING: 41167000 CPU: 22982.7, 0.0092148/step Wall: 22982.7, 0.0092148/step, 22.6095 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41167000 1925.0589 10365.0249 6889.7643 85.7962 -81318.4214 745.4393 0.0000 0.0000 24263.8315 -37043.5063 308.3479 -61307.3378 -36867.0726 309.4838 71.1639 93.0583 352080.4632 -5.8364 -7.7618 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 ============== 22988.3 LDB: Largest compute 3083 load 0.039351 is 11.9% of average load 0.329405 LDB: Average compute 0.011219 is 3.4% of average load 0.329405 LDB: TIME 22988.3 LOAD: AVG 0.329405 MAX 0.350758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 22988.3 LOAD: AVG 0.329405 MAX 0.350758 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 22988.3 LOAD: AVG 0.329405 MAX 0.347253 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 22988.3 LDB: =============== DONE WITH MIGRATION ================ 22988.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41167500 -172.166 58.5625 -295.278 58.5625 56.1649 30.8213 -295.278 30.8213 -676.581 GPRESSURE: 41167500 -181.139 160.372 -183.53 205.28 14.008 222.631 -403.382 18.2732 -554.679 PRESSAVG: 41167500 14.0423 23.843 -32.3249 23.843 -31.271 21.4721 -32.3249 21.4721 -10.5409 GPRESSAVG: 41167500 14.2276 24.8575 -31.9922 23.3982 -30.646 22.4476 -31.2593 21.3562 -11.9878 TIMING: 41167500 CPU: 22987.3, 0.00924803/step Wall: 22987.3, 0.00924803/step, 22.6898 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41167500 1953.6779 10334.5193 6829.9050 100.6892 -81182.7167 510.2241 0.0000 0.0000 24627.6156 -36826.0856 312.9709 -61453.7013 -36642.6103 310.9811 -264.1939 -240.6035 351655.1257 -9.2565 -9.4687 PRESSURE: 41168000 -312.228 -138.189 -79.5465 -138.189 -474.937 -114.728 -79.5465 -114.728 -486.584 GPRESSURE: 41168000 -233.046 -0.255716 -125.86 -105.592 -425.538 57.1079 -29.7325 79.6413 -557.721 PRESSAVG: 41168000 65.3192 3.89266 10.3146 3.89266 -4.67265 5.11877 10.3146 5.11877 -16.2096 GPRESSAVG: 41168000 63.1128 4.45216 9.09337 4.43433 -4.23717 3.94371 8.65607 5.73501 -15.8001 TIMING: 41168000 CPU: 22991.9, 0.00924073/step Wall: 22991.9, 0.00924073/step, 22.6706 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41168000 1890.8989 10279.6791 6850.5422 81.2836 -81338.1818 598.5397 0.0000 0.0000 24567.5723 -37069.6659 312.2079 -61637.2383 -36883.8627 310.1003 -424.5830 -405.4350 352246.8429 14.8123 14.3585 PRESSURE: 41168500 -101.128 106.987 55.2587 106.987 513.955 33.5628 55.2587 33.5628 -77.3649 GPRESSURE: 41168500 39.0818 47.3989 77.4639 28.9719 404.751 -22.133 195.604 91.2475 -24.8333 PRESSAVG: 41168500 -39.3392 -47.3225 34.3698 -47.3225 76.4393 -19.854 34.3698 -19.854 14.3152 GPRESSAVG: 41168500 -38.7334 -49.581 33.7542 -47.6406 76.4963 -21.4433 37.0164 -21.5861 11.5116 TIMING: 41168500 CPU: 22996.5, 0.00918708/step Wall: 22996.5, 0.00918708/step, 22.5377 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41168500 1954.4673 10359.2459 6908.0131 92.7431 -81338.8479 741.2119 0.0000 0.0000 24313.5874 -36969.5790 308.9802 -61283.1664 -36794.3883 310.4063 111.8210 139.6664 352095.8767 17.1384 16.4248 LDB: ============= START OF LOAD BALANCING ============== 23002.6 LDB: ============== END OF LOAD BALANCING =============== 23002.6 LDB: =============== DONE WITH MIGRATION ================ 23002.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23003 LDB: Largest compute 3309 load 0.041251 is 12.5% of average load 0.328827 LDB: Average compute 0.011232 is 3.4% of average load 0.328827 LDB: TIME 23003 LOAD: AVG 0.328827 MAX 0.35412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23003 LOAD: AVG 0.328827 MAX 0.35412 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23003 LOAD: AVG 0.328827 MAX 0.346689 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23003 LDB: =============== DONE WITH MIGRATION ================ 23003 Info: useSync: 1 useProxySync: 0 PRESSURE: 41169000 7.74635 37.0014 51.6965 37.0014 -58.1852 -53.1007 51.6965 -53.1007 -386.008 GPRESSURE: 41169000 84.9179 79.366 214.698 -35.8726 -89.9162 -29.1965 65.1702 -117.803 -412.71 PRESSAVG: 41169000 -20.6987 25.3246 16.4166 25.3246 33.8909 -21.2003 16.4166 -21.2003 17.632 GPRESSAVG: 41169000 -20.8142 27.6021 15.919 25.8085 36.3072 -19.1263 13.3267 -22.1575 16.7401 TIMING: 41169000 CPU: 23001.1, 0.00923103/step Wall: 23001.1, 0.00923103/step, 22.6442 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41169000 1870.5494 10316.3947 6900.0958 87.8059 -81295.5127 534.1429 0.0000 0.0000 24415.0490 -37171.4749 310.2696 -61586.5239 -37000.6647 309.3599 -145.4822 -139.2362 351184.9326 10.2747 10.7444 PRESSURE: 41169500 59.7944 -301.517 1.03416 -301.517 925.873 -265.963 1.03416 -265.963 768.326 GPRESSURE: 41169500 229.125 -145.835 -96.0491 -344.951 916.418 -238.277 21.1618 -104.251 697.743 PRESSAVG: 41169500 4.31669 26.0165 -5.17047 26.0165 66.0068 -5.31243 -5.17047 -5.31243 -1.15425 GPRESSAVG: 41169500 6.9992 25.7182 -4.25939 25.8493 64.7463 -5.81606 -4.65173 -3.66554 -1.85075 TIMING: 41169500 CPU: 23005.7, 0.00925592/step Wall: 23005.7, 0.00925592/step, 22.704 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41169500 1893.6400 10339.6223 6879.0339 85.4894 -81764.8710 954.6489 0.0000 0.0000 24575.1721 -37037.2644 312.3045 -61612.4365 -36866.1647 310.0367 584.6644 614.4287 350919.1371 23.0564 23.2982 WRITING COORDINATES TO DCD FILE AT STEP 41170000 WRITING COORDINATES TO RESTART FILE AT STEP 41170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41170000 -73.6904 -291.991 245.559 -291.991 76.1464 7.63473 245.559 7.63473 48.5479 GPRESSURE: 41170000 -56.5781 -309.669 174.32 -316.74 49.3223 143.217 146.983 149.838 59.056 PRESSAVG: 41170000 -15.6903 21.2943 44.2756 21.2943 -20.0668 9.89422 44.2756 9.89423 2.24448 GPRESSAVG: 41170000 -15.8931 20.1479 43.8941 19.8145 -19.6904 9.87322 46.9119 8.50899 2.83313 TIMING: 41170000 CPU: 23010.4, 0.00926096/step Wall: 23010.4, 0.00926095/step, 22.7151 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41170000 1894.0033 10426.5358 6893.3929 88.6123 -81647.1467 720.7129 0.0000 0.0000 24512.4826 -37111.4069 311.5078 -61623.8895 -36932.0082 310.0670 17.0013 17.2667 351530.6197 -11.1709 -10.9168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41170000 PRESSURE: 41170500 407.144 69.8933 65.997 69.8933 -249.432 79.0107 65.997 79.0107 63.7855 GPRESSURE: 41170500 439.437 56.1981 63.4769 7.35123 -192.366 21.1735 182.761 -126.232 34.0237 PRESSAVG: 41170500 -29.0395 -17.1625 7.3733 -17.1625 26.4236 -5.29037 7.3733 -5.29037 5.57948 GPRESSAVG: 41170500 -29.4329 -16.4519 7.96952 -15.7714 26.1214 -3.86629 4.90144 -4.96741 5.21846 TIMING: 41170500 CPU: 23015, 0.00924929/step Wall: 23015, 0.00924929/step, 22.6852 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41170500 1901.0692 10454.6304 6887.4852 77.2438 -81498.4050 893.9121 0.0000 0.0000 24505.5178 -36778.5465 311.4193 -61284.0643 -36605.1582 311.5140 73.8324 93.6985 351494.9671 0.9879 0.6357 LDB: ============= START OF LOAD BALANCING ============== 23017.5 LDB: ============== END OF LOAD BALANCING =============== 23017.5 LDB: =============== DONE WITH MIGRATION ================ 23017.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23017.8 LDB: Largest compute 1884 load 0.041704 is 12.7% of average load 0.328206 LDB: Average compute 0.011215 is 3.4% of average load 0.328206 LDB: TIME 23017.8 LOAD: AVG 0.328206 MAX 0.364199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23017.8 LOAD: AVG 0.328206 MAX 0.364199 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23017.8 LOAD: AVG 0.328206 MAX 0.345686 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23017.8 LDB: =============== DONE WITH MIGRATION ================ 23017.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41171000 218.44 -182.119 373.278 -182.119 9.34581 -187.657 373.278 -187.657 -74.0604 GPRESSURE: 41171000 145.29 -80.3113 353.574 -130.298 54.5865 -61.7726 62.1031 -150.007 -61.0864 PRESSAVG: 41171000 -24.2034 -18.4218 30.7837 -18.4218 15.2036 -10.0869 30.7837 -10.0869 -30.3104 GPRESSAVG: 41171000 -23.6895 -19.3115 32.1214 -17.2736 16.4646 -10.4625 30.5378 -9.1672 -31.2067 TIMING: 41171000 CPU: 23019.6, 0.00925351/step Wall: 23019.6, 0.00925351/step, 22.6942 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41171000 1927.2179 10501.7377 6862.8187 87.1635 -81481.7529 600.0626 0.0000 0.0000 24386.0189 -37116.7335 309.9007 -61502.7525 -36948.0106 310.2233 51.2419 46.2634 349413.8226 -13.1034 -12.8105 PRESSURE: 41171500 496.534 -0.0374553 159.749 -0.0374553 164.544 -349.521 159.749 -349.521 393.879 GPRESSURE: 41171500 536.113 -120.726 241.958 -59.99 280.37 -246.184 -72.4776 -126.242 313.73 PRESSAVG: 41171500 2.93561 32.2937 -18.8393 32.2937 53.6852 -39.5285 -18.8393 -39.5285 1.15571 GPRESSAVG: 41171500 2.73942 32.1638 -19.1167 33.1391 50.8348 -39.3258 -16.6117 -40.3735 2.41627 TIMING: 41171500 CPU: 23024.3, 0.00924933/step Wall: 23024.3, 0.00924933/step, 22.6827 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41171500 1930.3335 10331.2400 6901.4663 100.5723 -81656.0623 852.4866 0.0000 0.0000 24667.2919 -36872.6718 313.4752 -61539.9636 -36697.3658 310.7934 351.6524 376.7378 350038.9925 19.2588 18.6635 PRESSURE: 41172000 -337.564 -203.457 -182.815 -203.457 146.516 28.5286 -182.815 28.5286 -302.286 GPRESSURE: 41172000 -215.398 -35.3054 -77.8387 -238.352 -32.1835 -125.535 -198.924 200.153 -215.867 PRESSAVG: 41172000 -15.078 9.02744 36.3457 9.02744 23.383 57.4315 36.3457 57.4315 10.4475 GPRESSAVG: 41172000 -13.1372 8.83424 35.7275 7.79961 24.3709 56.6808 35.6696 59.6029 9.64218 TIMING: 41172000 CPU: 23028.9, 0.00923563/step Wall: 23028.9, 0.00923564/step, 22.6478 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41172000 1931.7733 10471.0714 6865.0641 93.6203 -81185.9426 646.6159 0.0000 0.0000 24364.8003 -36812.9973 309.6311 -61177.7976 -36637.0090 312.1458 -164.4448 -154.4827 350810.2866 6.2508 6.9586 LDB: ============= START OF LOAD BALANCING ============== 23032.3 LDB: ============== END OF LOAD BALANCING =============== 23032.3 LDB: =============== DONE WITH MIGRATION ================ 23032.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23032.6 LDB: Largest compute 282 load 0.041126 is 12.5% of average load 0.328792 LDB: Average compute 0.011213 is 3.4% of average load 0.328792 LDB: TIME 23032.6 LOAD: AVG 0.328792 MAX 0.352326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23032.6 LOAD: AVG 0.328792 MAX 0.352326 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23032.6 LOAD: AVG 0.328792 MAX 0.346332 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23032.6 LDB: =============== DONE WITH MIGRATION ================ 23032.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41172500 -388.05 -147.674 14.2268 -147.674 -484.688 225.455 14.2268 225.455 35.6369 GPRESSURE: 41172500 -238.278 -226.456 -97.1369 -8.81568 -416.539 202.933 204.326 177.047 -121.909 PRESSAVG: 41172500 -35.6888 36.5486 -1.42731 36.5486 1.2607 40.4635 -1.42731 40.4635 -6.20521 GPRESSAVG: 41172500 -37.1277 36.7843 0.598612 37.5108 2.77249 42.0063 -0.445764 40.5757 -6.45039 TIMING: 41172500 CPU: 23033.5, 0.00927919/step Wall: 23033.5, 0.00927919/step, 22.7533 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41172500 1882.3188 10345.6208 6863.3732 94.5577 -81222.2931 579.2056 0.0000 0.0000 24279.0077 -37178.2093 308.5408 -61457.2170 -36986.3252 311.0284 -279.0337 -258.9087 352286.6417 -13.5444 -13.6019 PRESSURE: 41173000 -201.594 310.669 64.7742 310.669 -861.865 -386.383 64.7742 -386.383 -672.663 GPRESSURE: 41173000 -390.486 288.96 65.9708 274.372 -694.934 -268.513 -110.021 -364.064 -597.008 PRESSAVG: 41173000 2.27656 20.0013 38.4613 20.0013 -41.1652 -13.8909 38.4613 -13.8909 -9.13457 GPRESSAVG: 41173000 1.32564 20.2282 37.525 20.4716 -40.5383 -14.6101 38.4134 -13.1151 -7.74155 TIMING: 41173000 CPU: 23038.1, 0.00920819/step Wall: 23038.1, 0.00920819/step, 22.578 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41173000 1932.4290 10397.6181 6941.4894 90.6998 -81014.1791 393.6383 0.0000 0.0000 24273.0644 -36985.2400 308.4653 -61258.3044 -36807.5292 309.4632 -578.7074 -560.8091 351395.4498 -16.0077 -15.6514 PRESSURE: 41173500 -141.651 55.9686 -371.511 55.9686 146.912 165.427 -371.511 165.427 -79.0001 GPRESSURE: 41173500 64.7062 75.8091 -318.132 200.974 88.9726 -28.388 -229.798 -55.5652 -100.007 PRESSAVG: 41173500 -61.7799 87.1231 29.0924 87.1231 29.2795 -1.16245 29.0924 -1.16245 -19.4373 GPRESSAVG: 41173500 -62.1712 88.1601 32.6525 86.7492 30.419 -2.26807 27.2857 -1.47362 -18.9549 TIMING: 41173500 CPU: 23042.7, 0.00923094/step Wall: 23042.7, 0.00923094/step, 22.6325 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41173500 1925.0321 10410.7396 6814.7793 89.0308 -81256.9620 639.1156 0.0000 0.0000 24650.1188 -36728.1457 313.2569 -61378.2645 -36538.9813 310.4068 -24.5795 17.8905 350200.7307 -17.3125 -16.9024 LDB: ============= START OF LOAD BALANCING ============== 23047 LDB: ============== END OF LOAD BALANCING =============== 23047 LDB: =============== DONE WITH MIGRATION ================ 23047 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23047.4 LDB: Largest compute 3084 load 0.043191 is 13.1% of average load 0.329699 LDB: Average compute 0.011264 is 3.4% of average load 0.329699 LDB: TIME 23047.4 LOAD: AVG 0.329699 MAX 0.354436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23047.4 LOAD: AVG 0.329699 MAX 0.354436 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23047.4 LOAD: AVG 0.329699 MAX 0.346878 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23047.4 LDB: =============== DONE WITH MIGRATION ================ 23047.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41174000 252.496 126.797 -98.07 126.797 -15.1137 -216.271 -98.07 -216.271 9.06496 GPRESSURE: 41174000 182.103 112.158 -210.911 48.6088 106.759 -133.07 33.8369 -243.203 60.5293 PRESSAVG: 41174000 4.15525 23.6383 -12.0327 23.6383 -21.0836 -22.5412 -12.0327 -22.5412 -28.5359 GPRESSAVG: 41174000 5.85592 26.9835 -13.3577 22.3152 -20.4802 -21.3885 -12.5325 -19.7481 -27.8295 TIMING: 41174000 CPU: 23047.4, 0.00927854/step Wall: 23047.4, 0.00927854/step, 22.7479 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41174000 1889.2983 10507.3686 6879.4133 87.8920 -81384.8828 646.1195 0.0000 0.0000 24511.9391 -36862.8520 311.5009 -61374.7912 -36673.0956 311.7366 82.1491 116.4637 350164.8980 -15.1547 -14.1512 PRESSURE: 41174500 55.0209 -290.066 -183.54 -290.066 73.4927 -68.4087 -183.54 -68.4087 490.817 GPRESSURE: 41174500 299.445 -182.901 -132.959 -175.601 5.98514 -63.3447 -215.37 10.1939 444.913 PRESSAVG: 41174500 22.4914 6.89 1.88323 6.89 22.3162 -48.1774 1.88323 -48.1774 0.242558 GPRESSAVG: 41174500 22.7581 6.24622 5.42763 6.96984 19.9865 -47.4283 -0.884769 -46.617 -1.47019 TIMING: 41174500 CPU: 23052, 0.00924805/step Wall: 23052, 0.00924804/step, 22.6718 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41174500 1907.8077 10451.7012 6874.8908 80.6594 -81352.4485 737.0992 0.0000 0.0000 24469.8409 -36830.4493 310.9659 -61300.2902 -36656.4694 311.5313 206.4435 250.1145 350131.9569 15.0167 13.7581 PRESSURE: 41175000 -267.984 -97.6247 236.458 -97.6247 38.1529 -2.39879 236.458 -2.39879 148.139 GPRESSURE: 41175000 -304.589 -6.51269 276.373 -148.532 98.1874 -77.6971 -18.5744 -71.0297 133.525 PRESSAVG: 41175000 -16.0641 32.8509 51.4096 32.8509 -46.0434 32.2779 51.4096 32.2779 -27.7375 GPRESSAVG: 41175000 -15.1949 33.3572 50.5753 31.5252 -46.7479 33.3615 53.7257 32.4664 -25.5862 TIMING: 41175000 CPU: 23056.6, 0.00929292/step Wall: 23056.6, 0.00929292/step, 22.7806 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41175000 1888.6103 10466.4668 6888.7735 84.9870 -81267.2840 500.3013 0.0000 0.0000 24505.3790 -36932.7661 311.4175 -61438.1451 -36751.4834 311.7315 -27.2307 -24.2922 349046.7945 -29.9483 -29.1763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41175000 WRITING COORDINATES TO DCD FILE AT STEP 41175000 WRITING COORDINATES TO RESTART FILE AT STEP 41175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41175000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23061.9 LDB: ============== END OF LOAD BALANCING =============== 23061.9 LDB: =============== DONE WITH MIGRATION ================ 23061.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23062.3 LDB: Largest compute 1140 load 0.041917 is 12.8% of average load 0.327542 LDB: Average compute 0.011202 is 3.4% of average load 0.327542 LDB: TIME 23062.3 LOAD: AVG 0.327542 MAX 0.351163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23062.3 LOAD: AVG 0.327542 MAX 0.351163 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23062.3 LOAD: AVG 0.327542 MAX 0.345031 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23062.3 LDB: =============== DONE WITH MIGRATION ================ 23062.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41175500 -407.389 46.0052 -104.747 46.0052 -393.195 190.514 -104.747 190.514 -32.0889 GPRESSURE: 41175500 -393.744 -60.2998 44.7871 174.772 -421.615 122.089 -49.4888 274.441 74.3538 PRESSAVG: 41175500 -24.4182 -10.2364 16.3038 -10.2364 -17.8789 46.5344 16.3038 46.5344 -6.81572 GPRESSAVG: 41175500 -26.9054 -11.4912 15.7397 -8.22623 -15.6307 45.3503 14.7882 48.0436 -6.57258 TIMING: 41175500 CPU: 23061.3, 0.00927187/step Wall: 23061.3, 0.00927187/step, 22.7277 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41175500 1906.7902 10384.0204 6850.2273 82.8145 -81075.3061 502.5793 0.0000 0.0000 24609.9094 -36738.9649 312.7459 -61348.8744 -36553.9787 310.8833 -277.5578 -247.0019 350408.3600 -16.3709 -16.3695 PRESSURE: 41176000 421.986 514.35 -277.875 514.35 -124.878 463.306 -277.875 463.306 452.499 GPRESSURE: 41176000 437.508 426.749 -123.954 447.553 -85.1522 512.475 -125.341 427.606 415.829 PRESSAVG: 41176000 -46.9798 -8.29332 -23.5291 -8.29332 17.9379 17.1029 -23.5291 17.1029 41.8135 GPRESSAVG: 41176000 -43.9262 -11.0431 -24.8684 -7.459 18.5668 17.7927 -23.1019 16.0029 40.4972 TIMING: 41176000 CPU: 23065.9, 0.00923039/step Wall: 23065.9, 0.00923039/step, 22.6247 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41176000 1818.4743 10555.9908 6882.8958 82.0197 -81476.1116 753.5736 0.0000 0.0000 24445.3004 -36937.8570 310.6541 -61383.1574 -36762.0915 310.7595 249.8687 256.0614 349238.7929 4.2572 5.0459 PRESSURE: 41176500 -601.665 328.664 9.17529 328.664 17.2513 37.2671 9.17529 37.2671 -5.58277 GPRESSURE: 41176500 -588.393 239.662 91.2249 343.278 39.6097 -1.36092 -54.6947 124.002 -15.3829 PRESSAVG: 41176500 -23.3139 52.8106 -32.7131 52.8106 46.1649 43.1366 -32.7131 43.1366 17.6588 GPRESSAVG: 41176500 -23.8371 53.2421 -33.7383 52.7895 46.0972 40.3317 -32.7054 42.3302 18.5348 TIMING: 41176500 CPU: 23070.5, 0.00928908/step Wall: 23070.5, 0.00928908/step, 22.7673 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41176500 1969.6914 10400.4897 6879.5512 97.9282 -81425.5543 661.9634 0.0000 0.0000 24402.5532 -37013.3772 310.1108 -61415.9305 -36829.4913 311.0576 -196.6655 -188.0554 350179.6490 13.5033 13.5983 LDB: ============= START OF LOAD BALANCING ============== 23076.7 LDB: ============== END OF LOAD BALANCING =============== 23076.7 LDB: =============== DONE WITH MIGRATION ================ 23076.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23077.1 LDB: Largest compute 1140 load 0.042681 is 13.0% of average load 0.327640 LDB: Average compute 0.011208 is 3.4% of average load 0.327640 LDB: TIME 23077.1 LOAD: AVG 0.32764 MAX 0.360699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23077.1 LOAD: AVG 0.32764 MAX 0.360699 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23077.1 LOAD: AVG 0.32764 MAX 0.345285 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23077.1 LDB: =============== DONE WITH MIGRATION ================ 23077.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41177000 405.649 -331.29 187.149 -331.29 213.716 -518.343 187.149 -518.343 -34.5819 GPRESSURE: 41177000 320.25 -283.265 339.364 -230.856 366.011 -558.582 264.347 -610.773 -28.201 PRESSAVG: 41177000 18.1724 -13.6645 -15.759 -13.6645 21.7318 3.43035 -15.759 3.43035 -13.669 GPRESSAVG: 41177000 16.9606 -12.789 -14.9165 -14.4838 20.3893 5.03081 -16.626 2.4433 -12.9685 TIMING: 41177000 CPU: 23075.2, 0.0092937/step Wall: 23075.2, 0.0092937/step, 22.7773 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41177000 1871.7861 10397.8504 6910.9628 87.9269 -81686.9580 632.8489 0.0000 0.0000 24490.5608 -37295.0220 311.2292 -61785.5828 -37122.2497 310.1020 194.9277 219.3533 350154.3606 8.7450 8.1271 PRESSURE: 41177500 -914.053 174.497 -19.4189 174.497 -695.717 171.623 -19.4189 171.623 -411.232 GPRESSURE: 41177500 -915.426 180.885 -105.187 222.167 -655.783 234.592 -170.536 102.2 -370.623 PRESSAVG: 41177500 -26.8467 49.6569 -2.22456 49.6569 10.2116 30.2446 -2.22456 30.2446 -5.42985 GPRESSAVG: 41177500 -27.0209 47.625 -3.14736 49.1988 9.85524 31.6673 -1.44199 30.7868 -4.81563 TIMING: 41177500 CPU: 23079.8, 0.00920833/step Wall: 23079.8, 0.00920833/step, 22.5668 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41177500 1902.3118 10467.2900 6874.3664 82.1710 -81197.5144 522.6772 0.0000 0.0000 24520.4599 -36828.2381 311.6092 -61348.6980 -36653.9776 309.9725 -673.6674 -647.2775 350974.7545 -7.3550 -7.3271 PRESSURE: 41178000 283.265 349.919 -128.369 349.919 383.673 -309.316 -128.369 -309.316 -662.878 GPRESSURE: 41178000 244.706 341.924 -3.75006 401.281 403.766 -194.913 11.7655 -490.766 -644.268 PRESSAVG: 41178000 -68.9397 68.4251 7.50471 68.4251 19.5431 19.446 7.50471 19.446 -13.2978 GPRESSAVG: 41178000 -69.3678 69.5186 7.17417 70.4364 18.7471 19.5518 8.62087 19.9399 -11.9541 TIMING: 41178000 CPU: 23084.4, 0.00923445/step Wall: 23084.4, 0.00923445/step, 22.6295 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41178000 1968.2900 10438.1840 6800.9319 72.6912 -81504.3177 742.0745 0.0000 0.0000 24280.3219 -37201.8242 308.5575 -61482.1460 -37028.6130 309.7301 1.3535 1.4012 349970.5308 -20.8981 -20.8582 PRESSURE: 41178500 69.7341 85.4343 385.163 85.4343 -12.4462 339.438 385.163 339.438 -4.14806 GPRESSURE: 41178500 4.26556 155.815 364.672 227.061 84.4959 334.153 394.129 275.45 107.9 PRESSAVG: 41178500 -6.11486 44.9194 -40.3138 44.9194 6.07832 -14.123 -40.3138 -14.123 7.75319 GPRESSAVG: 41178500 -5.45766 44.9107 -41.0796 44.7744 5.93952 -13.9635 -41.5227 -13.1284 8.39064 TIMING: 41178500 CPU: 23089, 0.00923824/step Wall: 23089, 0.00923824/step, 22.6375 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41178500 1895.9785 10495.6973 6871.6111 85.1983 -81510.6347 818.5763 0.0000 0.0000 24429.1963 -36914.3770 310.4494 -61343.5733 -36741.0988 309.8070 17.7133 65.5539 349611.1430 2.5722 2.9575 LDB: ============= START OF LOAD BALANCING ============== 23091.5 LDB: ============== END OF LOAD BALANCING =============== 23091.5 LDB: =============== DONE WITH MIGRATION ================ 23091.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23091.9 LDB: Largest compute 3084 load 0.044333 is 13.5% of average load 0.328584 LDB: Average compute 0.011231 is 3.4% of average load 0.328584 LDB: TIME 23091.9 LOAD: AVG 0.328584 MAX 0.351902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23091.9 LOAD: AVG 0.328584 MAX 0.351902 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23091.9 LOAD: AVG 0.328584 MAX 0.34625 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23091.9 LDB: =============== DONE WITH MIGRATION ================ 23091.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41179000 -91.7434 -209.219 -153.083 -209.219 -56.5891 -124.646 -153.083 -124.646 -525.085 GPRESSURE: 41179000 9.73158 -358.001 -155.24 -63.6032 -32.9479 2.79384 -62.363 -33.1454 -561.221 PRESSAVG: 41179000 -4.39597 71.7425 4.81393 71.7425 34.7565 26.6669 4.81393 26.6669 -26.7238 GPRESSAVG: 41179000 -4.80009 69.8754 4.19646 72.1892 33.7683 28.1331 7.7754 25.6956 -27.0407 TIMING: 41179000 CPU: 23093.7, 0.00929681/step Wall: 23093.7, 0.00929681/step, 22.7798 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41179000 1920.0801 10454.6823 6824.9309 100.5659 -81488.9448 795.6506 0.0000 0.0000 24433.0743 -36959.9608 310.4987 -61393.0351 -36768.9782 311.2612 -224.4725 -194.8123 351556.3184 1.2123 0.6425 PRESSURE: 41179500 -22.8482 -163.065 138.671 -163.065 -171.046 -30.7853 138.671 -30.7853 -199.038 GPRESSURE: 41179500 -142.685 -73.2125 106.605 -37.3553 -127.843 -33.0038 110.473 -140.499 -91.1718 PRESSAVG: 41179500 -7.37574 -31.9474 1.82242 -31.9474 23.2663 32.2755 1.82242 32.2755 32.6213 GPRESSAVG: 41179500 -5.334 -31.6843 1.92923 -32.2808 23.0047 31.4818 1.27615 31.8364 30.5099 TIMING: 41179500 CPU: 23098.3, 0.00921806/step Wall: 23098.3, 0.00921806/step, 22.5855 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41179500 1935.3997 10464.4173 6897.8888 102.1149 -81387.9405 624.4463 0.0000 0.0000 24482.3123 -36881.3612 311.1244 -61363.6735 -36700.6620 310.7922 -130.9772 -120.5666 350623.1710 16.1706 16.0602 WRITING COORDINATES TO DCD FILE AT STEP 41180000 WRITING COORDINATES TO RESTART FILE AT STEP 41180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41180000 -415.462 90.0909 28.0104 90.0909 -501.223 33.4932 28.0104 33.4932 -284.505 GPRESSURE: 41180000 -381.79 -34.746 -1.28496 99.5063 -332.706 83.0844 -45.1695 -85.5224 -340.558 PRESSAVG: 41180000 9.69961 -7.82626 -41.4104 -7.82626 -1.40606 3.01164 -41.4104 3.01164 -33.6471 GPRESSAVG: 41180000 10.3331 -8.80344 -40.1519 -7.95011 -0.0812607 1.99602 -39.6662 3.60843 -32.9796 TIMING: 41180000 CPU: 23102.9, 0.00925334/step Wall: 23102.9, 0.00925334/step, 22.6707 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41180000 1938.5728 10415.4624 6834.0455 85.5402 -81377.6530 599.3524 0.0000 0.0000 24247.7287 -37256.9509 308.1433 -61504.6796 -37083.5474 310.7328 -400.3965 -351.6847 351351.6911 -8.4512 -7.5759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41180000 LDB: ============= START OF LOAD BALANCING ============== 23106.3 LDB: ============== END OF LOAD BALANCING =============== 23106.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23106.3 LDB: ============= START OF LOAD BALANCING ============== 23106.7 LDB: Largest compute 798 load 0.041964 is 12.7% of average load 0.329294 LDB: Average compute 0.011207 is 3.4% of average load 0.329294 LDB: TIME 23106.7 LOAD: AVG 0.329294 MAX 0.355574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23106.7 LOAD: AVG 0.329294 MAX 0.355574 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23106.7 LOAD: AVG 0.329294 MAX 0.347122 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23106.7 LDB: =============== DONE WITH MIGRATION ================ 23106.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41180500 -167.781 -248.925 70.065 -248.925 -320.735 -126.58 70.065 -126.58 -512.646 GPRESSURE: 41180500 -99.7179 -419.371 61.7655 -61.1595 -379.919 -170.554 97.8296 36.9058 -410.639 PRESSAVG: 41180500 59.6129 2.82552 -19.0615 2.82552 -65.8094 -5.28408 -19.0615 -5.28408 8.27078 GPRESSAVG: 41180500 58.7117 2.23112 -18.5205 2.52484 -65.1057 -5.45101 -18.4519 -4.45435 8.31156 TIMING: 41180500 CPU: 23107.6, 0.00931105/step Wall: 23107.6, 0.00931105/step, 22.8108 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41180500 1920.1654 10406.1606 6757.3987 87.1111 -81369.5244 526.0221 0.0000 0.0000 24483.9225 -37188.7440 311.1449 -61672.6665 -37009.8442 309.3000 -333.7209 -296.7586 351454.4495 0.6914 0.6392 PRESSURE: 41181000 194.821 428.414 55.915 428.414 100.302 -166.176 55.915 -166.176 474.95 GPRESSURE: 41181000 265.515 265.71 -101.125 206.907 202.522 -84.9098 192.565 -261.125 397.836 PRESSAVG: 41181000 29.1859 26.1271 -15.1795 26.1271 2.37239 38.563 -15.1795 38.563 26.4267 GPRESSAVG: 41181000 27.6055 25.5142 -18.7491 25.73 2.45939 38.6242 -16.1963 38.3049 26.0984 TIMING: 41181000 CPU: 23112.2, 0.00930101/step Wall: 23112.2, 0.00930101/step, 22.7849 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41181000 1860.0307 10443.2723 6842.5127 87.4033 -81593.9756 769.4991 0.0000 0.0000 24399.3178 -37191.9398 310.0697 -61591.2575 -37009.9356 309.3889 256.6907 288.6241 350601.7586 19.3283 18.7211 PRESSURE: 41181500 -561.38 -33.124 -44.2388 -33.124 -370.743 43.6027 -44.2388 43.6027 -302.72 GPRESSURE: 41181500 -568.883 -123.435 54.7891 56.5054 -191.475 23.1847 -174.28 -62.1107 -417.44 PRESSAVG: 41181500 -16.6644 27.2201 -22.7443 27.2201 24.2571 21.3799 -22.7443 21.3799 -10.3174 GPRESSAVG: 41181500 -17.5199 28.5382 -22.2176 25.7882 23.3268 20.3141 -21.9957 20.6893 -9.72267 TIMING: 41181500 CPU: 23116.9, 0.00936828/step Wall: 23116.9, 0.00936827/step, 22.9484 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41181500 1963.2121 10389.4355 6873.9391 87.0263 -81289.4703 464.1829 0.0000 0.0000 24357.5741 -37154.1002 309.5392 -61511.6744 -36977.0977 309.6781 -411.6145 -392.5994 351375.8066 -0.9082 -1.3052 LDB: ============= START OF LOAD BALANCING ============== 23121.2 LDB: ============== END OF LOAD BALANCING =============== 23121.2 LDB: =============== DONE WITH MIGRATION ================ 23121.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23121.6 LDB: Largest compute 1788 load 0.041633 is 12.7% of average load 0.328451 LDB: Average compute 0.011222 is 3.4% of average load 0.328451 LDB: TIME 23121.6 LOAD: AVG 0.328451 MAX 0.359092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23121.6 LOAD: AVG 0.328451 MAX 0.359092 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23121.6 LOAD: AVG 0.328451 MAX 0.345826 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23121.6 LDB: =============== DONE WITH MIGRATION ================ 23121.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41182000 -223.759 115.793 150.131 115.793 181.284 112.301 150.131 112.301 264.449 GPRESSURE: 41182000 -243.39 124.696 49.725 149.221 139.283 120.976 98.1078 111.174 355.935 PRESSAVG: 41182000 -11.0281 28.5121 29.1134 28.5121 10.5501 -23.3124 29.1134 -23.3124 -5.03149 GPRESSAVG: 41182000 -11.2347 27.7263 31.1381 29.1289 10.3262 -22.5818 28.1205 -22.2859 -6.40343 TIMING: 41182000 CPU: 23121.6, 0.00931776/step Wall: 23121.6, 0.00931776/step, 22.8233 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41182000 1899.2854 10465.2503 6811.0399 94.6934 -81453.6441 613.3485 0.0000 0.0000 24569.8147 -37000.2117 312.2364 -61570.0265 -36818.0154 309.6989 73.9913 83.9425 351958.2187 -1.8365 -2.4373 PRESSURE: 41182500 -70.0784 52.4439 191.797 52.4439 295.893 -279.187 191.797 -279.187 -79.782 GPRESSURE: 41182500 17.5479 118.914 393.581 99.7123 323.2 -76.4902 42.1483 -170.482 -93.53 PRESSAVG: 41182500 -39.4045 -22.1253 -7.06071 -22.1253 67.4063 35.0357 -7.06071 35.0357 -13.5688 GPRESSAVG: 41182500 -39.0506 -21.4506 -8.04214 -22.0852 68.2133 34.7099 -7.76275 35.7635 -14.9219 TIMING: 41182500 CPU: 23126.2, 0.00926736/step Wall: 23126.2, 0.00926736/step, 22.6986 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41182500 1919.2669 10386.5300 6890.6777 87.3805 -81506.2934 744.7611 0.0000 0.0000 24659.5575 -36818.1197 313.3769 -61477.6772 -36637.7038 311.3146 48.6775 82.4058 351213.9947 4.8110 4.7469 PRESSURE: 41183000 150.94 -52.0247 -266.787 -52.0247 337.511 400.548 -266.787 400.548 365.561 GPRESSURE: 41183000 261.194 -108.314 -255.587 -124.513 386.421 423.287 -229.141 409.111 350.845 PRESSAVG: 41183000 11.5542 -7.33182 -16.8607 -7.33182 20.8514 41.22 -16.8607 41.22 3.33331 GPRESSAVG: 41183000 12.5888 -7.63503 -15.5247 -6.60468 21.9712 42.0358 -17.0838 39.3752 4.24326 TIMING: 41183000 CPU: 23130.8, 0.00927227/step Wall: 23130.8, 0.00927227/step, 22.7093 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41183000 1869.7839 10441.2356 6799.2430 83.7810 -81496.6370 798.3215 0.0000 0.0000 24433.7832 -37070.4889 310.5077 -61504.2721 -36906.7740 311.0547 284.6705 332.8199 350571.3718 11.9130 12.9344 LDB: ============= START OF LOAD BALANCING ============== 23136.1 LDB: ============== END OF LOAD BALANCING =============== 23136.1 LDB: =============== DONE WITH MIGRATION ================ 23136.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23136.4 LDB: Largest compute 3083 load 0.043540 is 13.2% of average load 0.328988 LDB: Average compute 0.011236 is 3.4% of average load 0.328988 LDB: TIME 23136.4 LOAD: AVG 0.328988 MAX 0.350262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23136.4 LOAD: AVG 0.328988 MAX 0.350262 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23136.4 LOAD: AVG 0.328988 MAX 0.346587 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23136.4 LDB: =============== DONE WITH MIGRATION ================ 23136.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41183500 262.679 -80.2986 76.7963 -80.2986 495.48 156.313 76.7963 156.313 429.781 GPRESSURE: 41183500 320.503 -20.3906 -5.97475 -49.1041 496.693 160.071 243.57 366.343 497.075 PRESSAVG: 41183500 -4.74535 41.2595 43.8766 41.2595 -5.49458 70.5633 43.8766 70.5633 4.87919 GPRESSAVG: 41183500 -5.57579 40.4908 43.5417 40.4203 -6.69275 72.1132 45.255 71.4257 4.27336 TIMING: 41183500 CPU: 23135.5, 0.00928057/step Wall: 23135.5, 0.00928057/step, 22.7284 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41183500 1877.4201 10444.5831 6835.7536 95.7943 -81649.7063 670.0370 0.0000 0.0000 24307.9465 -37418.1717 308.9085 -61726.1182 -37248.5768 309.8351 395.9800 438.0901 349049.0851 -1.7869 -2.6651 PRESSURE: 41184000 -185.413 -204.051 -104.299 -204.051 -248.95 58.7951 -104.299 58.7951 371.089 GPRESSURE: 41184000 -69.3655 -189.599 -131.765 -121.629 -190.683 213.418 -92.2715 -226.304 312.291 PRESSAVG: 41184000 -35.4592 51.9627 7.43897 51.9627 44.8999 -3.80692 7.43897 -3.80692 27.6743 GPRESSAVG: 41184000 -34.713 51.2087 6.59707 50.2167 44.2284 -4.67934 9.19982 -5.63691 28.3641 TIMING: 41184000 CPU: 23140.1, 0.00926434/step Wall: 23140.1, 0.00926434/step, 22.6873 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41184000 1955.1209 10471.0718 6841.0672 88.3514 -81489.8032 734.5143 0.0000 0.0000 24531.0139 -36868.6636 311.7433 -61399.6776 -36689.1140 310.3635 -21.0913 17.4140 350126.7308 12.3717 12.6265 PRESSURE: 41184500 301.314 -145.378 -52.618 -145.378 -96.6108 204.036 -52.618 204.036 -104.095 GPRESSURE: 41184500 266.077 30.4018 -41.6195 -157.897 41.1551 484.551 47.4568 30.9185 -136.075 PRESSAVG: 41184500 -43.1118 -26.8871 48.4405 -26.8871 0.259936 -8.90855 48.4405 -8.90855 -24.428 GPRESSAVG: 41184500 -42.0327 -26.574 48.3998 -27.1409 1.75815 -7.39914 47.0439 -8.45795 -23.179 TIMING: 41184500 CPU: 23144.8, 0.00931531/step Wall: 23144.8, 0.00931531/step, 22.8109 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41184500 1888.3917 10510.8702 6896.2447 87.6891 -81558.8797 714.5388 0.0000 0.0000 24393.3715 -37067.7736 309.9941 -61461.1451 -36893.9466 310.7174 33.5362 57.0521 351432.0334 -22.4266 -21.1512 LDB: ============= START OF LOAD BALANCING ============== 23150.9 LDB: ============== END OF LOAD BALANCING =============== 23151 LDB: =============== DONE WITH MIGRATION ================ 23151 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23151.3 LDB: Largest compute 732 load 0.040641 is 12.3% of average load 0.329209 LDB: Average compute 0.011238 is 3.4% of average load 0.329209 LDB: TIME 23151.3 LOAD: AVG 0.329209 MAX 0.358351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23151.3 LOAD: AVG 0.329209 MAX 0.358351 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23151.3 LOAD: AVG 0.329209 MAX 0.346817 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23151.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23151.3 WRITING COORDINATES TO DCD FILE AT STEP 41185000 WRITING COORDINATES TO RESTART FILE AT STEP 41185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41185000 49.7493 -169.874 -147.302 -169.873 -52.3655 207.901 -147.302 207.901 0.844828 GPRESSURE: 41185000 22.6927 -117.283 33.6726 -90.7975 47.944 111.208 -68.2031 -25.0118 -23.0904 PRESSAVG: 41185000 -18.0143 9.35566 13.0972 9.35566 30.3141 -1.47652 13.0972 -1.47652 -33.8753 GPRESSAVG: 41185000 -19.3081 9.08693 14.1497 8.04373 29.7028 -3.9016 13.6922 -2.45604 -33.1472 TIMING: 41185000 CPU: 23149.4, 0.0093809/step Wall: 23149.4, 0.0093809/step, 22.9702 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41185000 1957.9257 10531.9597 6786.5954 78.7037 -81648.3665 786.6448 0.0000 0.0000 24396.4905 -37110.0468 310.0338 -61506.5373 -36921.4378 311.0876 -0.5905 15.8488 350461.6489 -7.1918 -7.5842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41185000 PRESSURE: 41185500 -760.22 227.225 56.7156 227.225 -476.075 34.017 56.7156 34.017 460.685 GPRESSURE: 41185500 -591.44 -44.952 166.935 174.259 -501.282 -40.0943 -50.6745 -37.4894 375.663 PRESSAVG: 41185500 -52.1151 0.34111 25.008 0.34111 25.4323 -32.5824 25.008 -32.5824 8.18724 GPRESSAVG: 41185500 -53.3031 0.369604 23.8306 0.862892 25.9293 -32.118 23.4936 -33.0086 9.26293 TIMING: 41185500 CPU: 23154.1, 0.00926398/step Wall: 23154.1, 0.00926398/step, 22.6826 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41185500 1928.5097 10542.6050 6908.1755 96.7321 -81451.3775 542.8877 0.0000 0.0000 24529.4454 -36903.0221 311.7234 -61432.4675 -36721.8760 311.2588 -258.5368 -239.0197 351063.3476 -6.1652 -6.0369 PRESSURE: 41186000 -242.324 58.5112 152.262 58.5112 -422.928 -168.221 152.262 -168.221 404.638 GPRESSURE: 41186000 -92.5711 -3.2993 174.505 -159.636 -432.771 -85.5089 -90.5747 -154.344 347.015 PRESSAVG: 41186000 17.7562 32.7951 22.905 32.7951 -17.5212 4.68103 22.905 4.68103 -13.3212 GPRESSAVG: 41186000 17.9098 31.6869 23.3834 32.7678 -17.1153 4.95761 23.6952 5.26738 -13.1626 TIMING: 41186000 CPU: 23158.7, 0.00933182/step Wall: 23158.7, 0.00933182/step, 22.8474 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41186000 1930.2637 10518.0393 6843.5989 83.0823 -81431.6628 613.7383 0.0000 0.0000 24211.8168 -37231.1236 307.6869 -61442.9403 -37055.9196 310.8515 -86.8715 -59.4424 351137.9401 -4.3621 -4.1227 PRESSURE: 41186500 -608.295 -179.269 96.4588 -179.269 -125.003 -145.845 96.4588 -145.845 -685.02 GPRESSURE: 41186500 -490.547 -220.48 -85.3459 -131.956 -185.582 -225.95 118.665 -206.3 -662.864 PRESSAVG: 41186500 11.0299 6.62503 -5.3233 6.62503 10.6635 -32.9552 -5.3233 -32.9552 26.963 GPRESSAVG: 41186500 11.9847 5.96355 -4.36208 5.18801 9.98995 -32.6944 -5.25079 -34.1971 26.6432 TIMING: 41186500 CPU: 23163.4, 0.00938714/step Wall: 23163.4, 0.00938714/step, 22.9815 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41186500 1920.3775 10337.9493 6833.7507 104.5882 -81306.2884 494.2879 0.0000 0.0000 24570.0845 -37045.2502 312.2398 -61615.3347 -36861.4419 309.9515 -472.7728 -446.3313 350960.4221 16.2188 16.2059 LDB: ============= START OF LOAD BALANCING ============== 23165.9 LDB: ============== END OF LOAD BALANCING =============== 23165.9 LDB: =============== DONE WITH MIGRATION ================ 23165.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23166.3 LDB: Largest compute 1272 load 0.040260 is 12.2% of average load 0.329161 LDB: Average compute 0.011238 is 3.4% of average load 0.329161 LDB: TIME 23166.3 LOAD: AVG 0.329161 MAX 0.366602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23166.3 LOAD: AVG 0.329161 MAX 0.366602 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23166.3 LOAD: AVG 0.329161 MAX 0.347036 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23166.3 LDB: =============== DONE WITH MIGRATION ================ 23166.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41187000 4.3301 231.788 33.8912 231.788 -537.738 59.7593 33.8912 59.7593 266.506 GPRESSURE: 41187000 -55.1342 340.804 110.407 97.7867 -438.459 80.425 49.9111 77.8186 337.211 PRESSAVG: 41187000 8.93194 -12.5531 -12.4979 -12.5531 -5.37185 -71.8187 -12.4979 -71.8187 -9.68047 GPRESSAVG: 41187000 9.31392 -14.1992 -11.6495 -13.8594 -6.12176 -72.2655 -12.5164 -69.2896 -9.81285 TIMING: 41187000 CPU: 23168.1, 0.00932301/step Wall: 23168.1, 0.00932301/step, 22.8232 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41187000 1934.7759 10422.4146 6883.2600 97.3700 -81678.2741 677.8844 0.0000 0.0000 24493.2587 -37169.3106 311.2635 -61662.5693 -36991.6576 310.3921 -88.9675 -52.1274 349839.3978 -2.0401 -2.2069 PRESSURE: 41187500 -259.663 10.8119 305.798 10.8119 -292.515 315.048 305.798 315.048 -8.69115 GPRESSURE: 41187500 -279.168 32.7919 296.743 -63.0274 -211.961 392.065 457.791 119.627 27.4541 PRESSAVG: 41187500 32.0606 3.87947 23.3949 3.87947 -35.3373 -83.527 23.3949 -83.527 -11.6021 GPRESSAVG: 41187500 31.7605 4.0445 24.6603 2.50314 -34.1095 -84.4074 22.6666 -81.4322 -11.5315 TIMING: 41187500 CPU: 23172.7, 0.00929012/step Wall: 23172.7, 0.00929012/step, 22.7414 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41187500 1932.1610 10304.5480 6873.2038 88.2869 -81519.6790 740.9580 0.0000 0.0000 24417.5465 -37162.9748 310.3014 -61580.5213 -36980.3170 309.5803 -186.9562 -154.5584 352030.8139 -4.9596 -4.6269 PRESSURE: 41188000 -430.017 -180.159 94.6657 -180.159 67.0599 -60.5031 94.6657 -60.5031 -102.966 GPRESSURE: 41188000 -329.829 -202.585 93.6822 -223.928 7.70592 -91.4653 50.9836 -238.022 -70.7027 PRESSAVG: 41188000 21.0345 7.55797 -1.88965 7.55797 -1.60014 -47.2172 -1.88965 -47.2172 2.26188 GPRESSAVG: 41188000 23.1553 8.01971 -1.4809 7.22675 -2.69938 -46.2632 0.595328 -47.8659 2.08207 TIMING: 41188000 CPU: 23177.4, 0.00928048/step Wall: 23177.4, 0.00928048/step, 22.7166 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41188000 1952.1016 10421.8331 6944.3184 89.2893 -81392.2639 607.2047 0.0000 0.0000 24385.8552 -36991.6615 309.8986 -61377.5167 -36815.6163 309.4488 -155.3077 -130.9419 350112.9448 7.2321 7.5127 LDB: ============= START OF LOAD BALANCING ============== 23180.8 LDB: ============== END OF LOAD BALANCING =============== 23180.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23180.8 LDB: ============= START OF LOAD BALANCING ============== 23181.1 LDB: Largest compute 1272 load 0.041359 is 12.6% of average load 0.329524 LDB: Average compute 0.011255 is 3.4% of average load 0.329524 LDB: TIME 23181.2 LOAD: AVG 0.329524 MAX 0.353762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23181.2 LOAD: AVG 0.329524 MAX 0.353762 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23181.2 LOAD: AVG 0.329524 MAX 0.346702 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23181.2 LDB: =============== DONE WITH MIGRATION ================ 23181.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41188500 101.689 463.359 410.77 463.359 466.52 -317.565 410.77 -317.565 96.0552 GPRESSURE: 41188500 276.848 261.988 478.745 317.099 327.034 -211.15 241.362 -54.4634 123.228 PRESSAVG: 41188500 -65.5898 9.24505 -14.6927 9.24505 38.3189 -51.0879 -14.6927 -51.0879 18.3191 GPRESSAVG: 41188500 -66.0069 8.89525 -13.2987 8.87602 38.5823 -49.1204 -15.4831 -51.1092 17.9832 TIMING: 41188500 CPU: 23182, 0.00930551/step Wall: 23182, 0.00930551/step, 22.7765 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41188500 1920.5884 10581.0255 6860.7191 89.6783 -81450.9618 607.1295 0.0000 0.0000 24469.4945 -36922.3265 310.9615 -61391.8211 -36743.4526 310.4771 221.4213 242.3701 349497.0307 -2.9839 -3.1472 PRESSURE: 41189000 -147.343 283.45 275.488 283.45 535.427 -129.91 275.488 -129.91 112.615 GPRESSURE: 41189000 -131.876 296.787 342.14 18.6935 691.624 42.4914 279.346 -196.018 33.8086 PRESSAVG: 41189000 -74.0738 14.6859 72.1968 14.6859 99.106 -31.6678 72.1968 -31.6678 6.91256 GPRESSAVG: 41189000 -74.5665 17.8249 72.6149 13.1768 99.6073 -32.3381 73.6325 -30.6267 5.93512 TIMING: 41189000 CPU: 23186.7, 0.00931257/step Wall: 23186.7, 0.00931257/step, 22.7925 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41189000 1920.3828 10472.7921 6874.5213 86.2048 -81612.9246 741.0901 0.0000 0.0000 24538.1477 -36979.7858 311.8340 -61517.9336 -36799.1393 311.2306 166.8999 197.8522 349485.4652 10.6482 10.3253 PRESSURE: 41189500 -596.296 52.8489 97.3276 52.8489 -93.9309 189.628 97.3276 189.628 415.438 GPRESSURE: 41189500 -480.193 189.832 239.34 145.707 -94.8746 51.666 161.841 334.021 339.265 PRESSAVG: 41189500 -71.6783 30.2143 75.9582 30.2143 19.0353 -73.0705 75.9582 -73.0705 15.1497 GPRESSAVG: 41189500 -70.1236 28.2725 77.362 31.3911 18.4603 -74.7256 76.3774 -72.8766 17.3131 TIMING: 41189500 CPU: 23191.3, 0.0093072/step Wall: 23191.3, 0.0093072/step, 22.7781 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41189500 1962.8792 10512.8388 6813.0796 105.2753 -81523.8261 547.6549 0.0000 0.0000 24717.3308 -36864.7675 314.1111 -61582.0983 -36681.9830 311.4509 -91.5963 -78.6007 349999.4854 -12.4977 -11.4501 LDB: ============= START OF LOAD BALANCING ============== 23195.7 LDB: ============== END OF LOAD BALANCING =============== 23195.7 LDB: =============== DONE WITH MIGRATION ================ 23195.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23196 LDB: Largest compute 3309 load 0.039680 is 12.0% of average load 0.329737 LDB: Average compute 0.011259 is 3.4% of average load 0.329737 LDB: TIME 23196 LOAD: AVG 0.329737 MAX 0.352926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23196 LOAD: AVG 0.329737 MAX 0.352926 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23196 LOAD: AVG 0.329737 MAX 0.346134 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23196 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23196 WRITING COORDINATES TO DCD FILE AT STEP 41190000 WRITING COORDINATES TO RESTART FILE AT STEP 41190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41190000 359.151 -164.409 282.737 -164.409 107.944 -62.2976 282.737 -62.2976 518.451 GPRESSURE: 41190000 449.647 -319.598 398.885 -105.58 59.6009 94.7141 148.268 -232.34 500.569 PRESSAVG: 41190000 -12.2699 -8.62127 27.3219 -8.62127 35.874 -5.34665 27.3219 -5.34665 -14.1254 GPRESSAVG: 41190000 -13.0101 -6.38392 28.0897 -7.92813 35.7695 -2.90873 28.0695 -7.52838 -13.8724 TIMING: 41190000 CPU: 23196, 0.00931449/step Wall: 23196, 0.00931449/step, 22.7946 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41190000 1844.8927 10362.9650 6847.0801 94.9938 -81314.4620 696.3152 0.0000 0.0000 24522.5129 -36945.7022 311.6353 -61468.2151 -36760.9194 311.0964 328.5154 336.6057 351074.1605 3.1596 2.9624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41190000 PRESSURE: 41190500 -451.328 211.141 149.432 211.141 130.904 -138.605 149.432 -138.605 -435.653 GPRESSURE: 41190500 -487.95 154.299 291.755 230.013 56.2599 -196.447 62.6744 -196.344 -287.928 PRESSAVG: 41190500 -0.0468459 61.0255 -2.20242 61.0255 66.4761 -86.095 -2.20242 -86.095 5.81176 GPRESSAVG: 41190500 -0.17275 59.7796 -0.901947 61.8585 66.2119 -86.9312 -2.03252 -88.7607 7.57412 TIMING: 41190500 CPU: 23200.7, 0.00931184/step Wall: 23200.7, 0.00931184/step, 22.7868 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41190500 1979.7390 10516.9969 6861.0061 89.5044 -81298.9078 462.1519 0.0000 0.0000 24511.6514 -36877.8582 311.4973 -61389.5095 -36704.9647 310.5005 -252.0258 -239.8728 350543.4350 24.0803 24.5378 PRESSURE: 41191000 -351.111 -358.083 134.52 -358.083 -300.946 220.792 134.52 220.792 -527.025 GPRESSURE: 41191000 -468.473 -281.1 194.751 -464.801 -188.009 124.099 346.761 395.567 -451.676 PRESSAVG: 41191000 -36.0636 4.51577 -18.1968 4.51577 54.0008 1.80486 -18.1968 1.80486 -5.76056 GPRESSAVG: 41191000 -34.4002 5.83644 -18.9502 4.90026 54.9405 1.46424 -19.608 1.80616 -5.20612 TIMING: 41191000 CPU: 23205.3, 0.00926743/step Wall: 23205.3, 0.00926743/step, 22.6769 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41191000 1922.0030 10427.7435 6826.5675 87.9096 -81580.4462 765.3069 0.0000 0.0000 24341.9554 -37208.9604 309.3407 -61550.9158 -37033.1776 310.5389 -393.0272 -369.3859 350780.4310 4.0589 5.1114 LDB: ============= START OF LOAD BALANCING ============== 23210.5 LDB: ============== END OF LOAD BALANCING =============== 23210.5 LDB: =============== DONE WITH MIGRATION ================ 23210.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23210.9 LDB: Largest compute 798 load 0.040105 is 12.2% of average load 0.329731 LDB: Average compute 0.011232 is 3.4% of average load 0.329731 LDB: TIME 23210.9 LOAD: AVG 0.329731 MAX 0.357255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23210.9 LOAD: AVG 0.329731 MAX 0.357255 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23210.9 LOAD: AVG 0.329731 MAX 0.346663 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23210.9 LDB: =============== DONE WITH MIGRATION ================ 23210.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41191500 -679.663 266.692 -192.233 266.692 -340.054 -128.127 -192.233 -128.127 -449.598 GPRESSURE: 41191500 -671.36 411.29 -324.673 123.536 -394.286 -108.499 -91.8561 -186.86 -349.894 PRESSAVG: 41191500 -65.4437 4.71233 -5.42373 4.71233 1.54823 63.3939 -5.42373 63.3939 2.38938 GPRESSAVG: 41191500 -66.8641 7.00402 -3.76102 5.49425 2.06967 64.2397 -6.00019 61.7492 3.52357 TIMING: 41191500 CPU: 23209.9, 0.00925842/step Wall: 23209.9, 0.00925842/step, 22.6535 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41191500 1899.1422 10367.8400 6866.4140 84.4964 -81645.7830 741.4575 0.0000 0.0000 24502.8873 -37183.5456 311.3859 -61686.4329 -37001.4853 309.2506 -489.7715 -471.8466 351482.5133 -20.5020 -20.4236 PRESSURE: 41192000 -166.298 -259.071 143.383 -259.071 -166.269 -119.856 143.383 -119.856 162.818 GPRESSURE: 41192000 -206.933 -246.032 191.184 -268.001 -122.375 -173.139 43.8319 -70.4006 190.49 PRESSAVG: 41192000 -36.6331 -6.51955 40.0769 -6.51955 52.0581 -3.01457 40.0769 -3.01457 21.6226 GPRESSAVG: 41192000 -38.1343 -8.84654 37.9188 -7.24062 52.9266 -4.56657 38.9341 -1.91777 22.6511 TIMING: 41192000 CPU: 23214.6, 0.00926307/step Wall: 23214.6, 0.00926307/step, 22.6636 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41192000 1918.0366 10559.7370 6878.8132 73.0266 -81630.0410 725.9149 0.0000 0.0000 24356.6217 -37117.8912 309.5271 -61474.5129 -36947.1476 309.8960 -56.5830 -46.2724 348528.8996 12.3492 12.4812 PRESSURE: 41192500 607.805 -48.0655 -87.809 -48.0655 236.122 155.145 -87.809 155.145 88.2436 GPRESSURE: 41192500 665.943 35.4462 -101.114 111.419 281.723 92.8955 95.677 55.5277 67.2635 PRESSAVG: 41192500 23.7635 20.9723 -13.4749 20.9723 -21.4735 -15.8604 -13.4749 -15.8604 -16.1399 GPRESSAVG: 41192500 23.6655 20.1932 -12.38 23.3791 -20.336 -15.0012 -11.614 -16.1807 -15.2193 TIMING: 41192500 CPU: 23219.2, 0.0092382/step Wall: 23219.2, 0.0092382/step, 22.6015 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41192500 1945.0889 10411.9956 6844.7702 90.0291 -81367.1969 494.6885 0.0000 0.0000 24563.0546 -37017.5700 312.1505 -61580.6246 -36838.1818 310.0000 310.7234 338.3098 350121.9370 -4.6166 -3.9632 LDB: ============= START OF LOAD BALANCING ============== 23225.4 LDB: ============== END OF LOAD BALANCING =============== 23225.4 LDB: =============== DONE WITH MIGRATION ================ 23225.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23225.8 LDB: Largest compute 1140 load 0.043568 is 13.2% of average load 0.329996 LDB: Average compute 0.011253 is 3.4% of average load 0.329996 LDB: TIME 23225.8 LOAD: AVG 0.329996 MAX 0.357958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23225.8 LOAD: AVG 0.329996 MAX 0.357958 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23225.8 LOAD: AVG 0.329996 MAX 0.346976 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23225.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23225.8 PRESSURE: 41193000 712.941 -165.89 -103.733 -165.89 327.633 52.4792 -103.733 52.4792 652.028 GPRESSURE: 41193000 597.057 -149.394 -171.932 -91.8425 297.15 265.944 35.4187 -52.9698 818.741 PRESSAVG: 41193000 16.881 12.7588 38.7144 12.7588 48.4203 23.6403 38.7144 23.6403 -9.99262 GPRESSAVG: 41193000 16.5521 10.3659 38.3995 12.1246 46.3399 23.3146 39.2848 25.5246 -7.4563 TIMING: 41193000 CPU: 23223.9, 0.00937488/step Wall: 23223.9, 0.00937488/step, 22.9346 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41193000 1900.4008 10608.2110 6885.7184 89.6118 -81703.6796 708.5439 0.0000 0.0000 24427.9917 -37083.2021 310.4341 -61511.1937 -36909.2563 310.5246 564.2006 570.9827 348195.9323 18.4362 18.4786 PRESSURE: 41193500 -88.1549 140.213 129.438 140.213 -191.583 -136.245 129.438 -136.245 -14.4341 GPRESSURE: 41193500 -103.538 82.1253 125.868 54.5631 -242.269 -43.9197 78.4658 -202.491 169.614 PRESSAVG: 41193500 18.7125 -42.4229 30.4196 -42.4229 -13.5918 19.2881 30.4196 19.2881 13.3246 GPRESSAVG: 41193500 19.3883 -40.8288 30.2249 -40.3359 -13.0506 17.8804 29.8909 17.6949 12.4985 TIMING: 41193500 CPU: 23228.5, 0.00932614/step Wall: 23228.5, 0.00932614/step, 22.8141 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41193500 1959.0703 10519.8291 6806.0942 94.8170 -81707.7235 728.5364 0.0000 0.0000 24495.6394 -37103.7372 311.2938 -61599.3766 -36927.1468 311.4997 -98.0575 -58.7309 349130.5422 6.1485 6.2787 PRESSURE: 41194000 40.2803 -393.564 -244.213 -393.564 258.86 299.31 -244.213 299.31 403.802 GPRESSURE: 41194000 71.9918 -318.881 -302.295 -316.955 327.523 247.201 -70.7453 189.29 419.909 PRESSAVG: 41194000 -14.358 17.7281 -6.10481 17.7281 -7.07768 40.1451 -6.10481 40.1451 31.5675 GPRESSAVG: 41194000 -12.5693 19.6538 -6.41022 17.2558 -9.07546 40.0174 -6.89808 42.163 32.7985 TIMING: 41194000 CPU: 23233.2, 0.00929657/step Wall: 23233.2, 0.00929657/step, 22.7404 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41194000 1887.3881 10467.7808 6847.5240 88.3515 -81816.0598 702.5999 0.0000 0.0000 24477.9606 -37344.4549 311.0691 -61822.4155 -37164.4180 310.0447 234.3141 273.1412 348751.4873 3.3773 3.7179 PRESSURE: 41194500 -247.578 280.107 7.73955 280.107 -466.804 44.6528 7.73955 44.6528 -222.63 GPRESSURE: 41194500 -155.956 91.8625 -26.1676 107.287 -507.509 -132.136 -90.1092 219.405 -263.653 PRESSAVG: 41194500 -36.6496 28.515 34.6161 28.515 55.2596 55.5326 34.6161 55.5326 -7.15063 GPRESSAVG: 41194500 -37.186 26.5948 34.0598 29.3479 57.5508 54.383 33.9799 56.5205 -6.05232 TIMING: 41194500 CPU: 23237.8, 0.00931316/step Wall: 23237.8, 0.00931316/step, 22.7797 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41194500 1903.2659 10453.6600 6818.9268 87.4739 -81418.5882 445.9422 0.0000 0.0000 24508.8413 -37200.4780 311.4615 -61709.3193 -37023.8220 310.0915 -312.3373 -309.0391 349809.0830 3.8198 4.7708 LDB: ============= START OF LOAD BALANCING ============== 23240.3 LDB: ============== END OF LOAD BALANCING =============== 23240.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23240.3 LDB: ============= START OF LOAD BALANCING ============== 23240.7 LDB: Largest compute 1140 load 0.042179 is 12.8% of average load 0.329079 LDB: Average compute 0.011258 is 3.4% of average load 0.329079 LDB: TIME 23240.7 LOAD: AVG 0.329079 MAX 0.353513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23240.7 LOAD: AVG 0.329079 MAX 0.353513 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23240.7 LOAD: AVG 0.329079 MAX 0.346776 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23240.7 LDB: =============== DONE WITH MIGRATION ================ 23240.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41195000 WRITING COORDINATES TO RESTART FILE AT STEP 41195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41195000 149.435 -221.365 -11.8861 -221.365 656.646 -246.383 -11.8861 -246.383 1157.54 GPRESSURE: 41195000 218.119 -186.625 136.999 -97.7907 712.87 -235.621 33.7112 -176.849 1103.2 PRESSAVG: 41195000 -29.8542 26.5078 -9.42235 26.5078 15.8912 30.3361 -9.42235 30.3361 24.6084 GPRESSAVG: 41195000 -28.4242 26.3761 -9.69303 27.807 14.6306 31.388 -8.09584 32.3356 24.6234 TIMING: 41195000 CPU: 23242.5, 0.00928052/step Wall: 23242.5, 0.00928053/step, 22.6986 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41195000 1909.2098 10433.7551 6896.5684 84.6702 -81523.2836 813.9896 0.0000 0.0000 24135.6089 -37249.4817 306.7185 -61385.0906 -37075.3894 309.1675 654.5415 678.0627 350724.4375 3.5485 3.6099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41195000 PRESSURE: 41195500 -171.531 -378.899 -58.4969 -378.899 97.3965 177.823 -58.4969 177.823 -147.371 GPRESSURE: 41195500 -231.108 -594.742 -116.331 -301.541 208.723 182.141 -165.975 19.3441 -159.623 PRESSAVG: 41195500 -0.420314 34.6541 13.0957 34.6541 -47.298 8.34529 13.0957 8.34529 -36.6527 GPRESSAVG: 41195500 0.312854 33.2437 14.5158 32.5832 -47.511 7.50008 13.9995 6.36826 -35.0347 TIMING: 41195500 CPU: 23247.1, 0.0092654/step Wall: 23247.1, 0.0092654/step, 22.6603 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41195500 1948.9316 10482.0116 6897.7723 87.1854 -81552.7826 730.5633 0.0000 0.0000 24303.4988 -37102.8196 308.8520 -61406.3184 -36928.0523 309.3211 -73.8351 -60.6691 351342.4984 -28.1237 -27.4109 PRESSURE: 41196000 -316.043 38.2891 475.173 38.2891 -255.126 -60.4348 475.173 -60.4348 -114.645 GPRESSURE: 41196000 -308.492 -22.347 382.199 192.685 -257.838 125.579 378.063 -104.292 -38.9238 PRESSAVG: 41196000 -8.66526 -19.7543 -30.7769 -19.7543 2.34746 14.1391 -30.7769 14.1391 12.2455 GPRESSAVG: 41196000 -8.52477 -20.7359 -30.1451 -19.6364 2.08177 14.1081 -30.2809 13.648 11.4046 TIMING: 41196000 CPU: 23251.7, 0.00929313/step Wall: 23251.7, 0.00929313/step, 22.7269 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41196000 1860.8263 10442.1705 6842.0026 94.6621 -81448.6070 725.4658 0.0000 0.0000 24311.9462 -37171.5336 308.9594 -61483.4798 -36990.8258 310.4837 -228.6046 -201.7513 351029.7630 1.9759 1.6539 LDB: ============= START OF LOAD BALANCING ============== 23255.1 LDB: ============== END OF LOAD BALANCING =============== 23255.1 LDB: =============== DONE WITH MIGRATION ================ 23255.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23255.5 LDB: Largest compute 1140 load 0.042532 is 12.9% of average load 0.329498 LDB: Average compute 0.011231 is 3.4% of average load 0.329498 LDB: TIME 23255.5 LOAD: AVG 0.329498 MAX 0.352135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23255.5 LOAD: AVG 0.329498 MAX 0.352135 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23255.5 LOAD: AVG 0.329498 MAX 0.346241 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23255.5 LDB: =============== DONE WITH MIGRATION ================ 23255.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41196500 -72.0847 175.366 53.4748 175.366 62.7909 -139.66 53.4748 -139.66 -462.776 GPRESSURE: 41196500 107.895 257.995 147.185 182.898 63.8997 -48.2456 18.5958 -220.385 -539.955 PRESSAVG: 41196500 -48.5041 31.5976 -13.9734 31.5976 -6.5084 44.9627 -13.9734 44.9627 -35.2405 GPRESSAVG: 41196500 -49.3747 32.7516 -14.9888 31.949 -4.47277 44.7427 -12.9242 46.3564 -35.2708 TIMING: 41196500 CPU: 23256.4, 0.00930256/step Wall: 23256.4, 0.00930256/step, 22.7486 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41196500 1918.1014 10512.5896 6846.3661 97.3922 -81482.8565 684.0136 0.0000 0.0000 24492.7472 -36931.6465 311.2570 -61424.3937 -36745.2622 310.4460 -157.3565 -122.7198 351177.0131 -30.0843 -29.7061 PRESSURE: 41197000 -84.7619 3.59494 -209.845 3.59494 45.6078 -35.1293 -209.845 -35.1293 429.681 GPRESSURE: 41197000 10.4616 230.923 -160.721 -278.088 22.8711 -154.591 -360.85 16.3707 378.531 PRESSAVG: 41197000 -0.939308 -30.5723 34.9607 -30.5723 16.3319 38.1284 34.9607 38.1284 11.4281 GPRESSAVG: 41197000 -1.67657 -29.8177 35.2854 -29.4547 16.5835 39.0351 33.8158 37.1385 9.26145 TIMING: 41197000 CPU: 23261.1, 0.0093427/step Wall: 23261.1, 0.0093427/step, 22.8455 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41197000 1888.9475 10468.3636 6838.9221 95.3011 -81301.0290 583.3838 0.0000 0.0000 24087.4125 -37338.6984 306.1060 -61426.1110 -37168.4439 310.4992 130.1755 137.2879 350898.8400 8.9402 8.0561 PRESSURE: 41197500 -196.739 -166.231 93.9057 -166.231 -553.433 112.107 93.9057 112.107 -349.09 GPRESSURE: 41197500 -175.999 -196.855 140.461 -358.788 -472.974 135.464 201.935 -85.2475 -373.671 PRESSAVG: 41197500 -60.643 -22.4686 21.3093 -22.4686 85.7264 47.1735 21.3093 47.1735 9.55094 GPRESSAVG: 41197500 -62.3492 -23.2802 21.728 -20.6684 84.2081 48.3847 20.2473 45.9375 8.8683 TIMING: 41197500 CPU: 23265.7, 0.00935231/step Wall: 23265.7, 0.00935231/step, 22.8677 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41197500 1962.3780 10288.1670 6860.9081 87.8080 -81469.9791 683.4491 0.0000 0.0000 24450.4893 -37136.7796 310.7200 -61587.2689 -36961.9247 309.5476 -366.4207 -340.8813 350525.2006 11.5448 10.2424 LDB: ============= START OF LOAD BALANCING ============== 23270.1 LDB: ============== END OF LOAD BALANCING =============== 23270.1 LDB: =============== DONE WITH MIGRATION ================ 23270.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23270.5 LDB: Largest compute 3083 load 0.042289 is 12.9% of average load 0.328432 LDB: Average compute 0.011207 is 3.4% of average load 0.328432 LDB: TIME 23270.5 LOAD: AVG 0.328432 MAX 0.366496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23270.5 LOAD: AVG 0.328432 MAX 0.366496 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23270.5 LOAD: AVG 0.328432 MAX 0.346239 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23270.5 LDB: =============== DONE WITH MIGRATION ================ 23270.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41198000 407.077 347.261 -216.692 347.261 339.548 379.41 -216.692 379.41 -445.092 GPRESSURE: 41198000 492.618 342.653 -48.0457 441.556 306.564 253.897 89.5123 457.758 -434.853 PRESSAVG: 41198000 13.0775 38.3236 -13.6275 38.3236 -29.216 51.1432 -13.6275 51.1432 6.74544 GPRESSAVG: 41198000 11.8775 37.2102 -12.0831 38.7817 -28.5755 49.6271 -16.3764 51.8943 6.80542 TIMING: 41198000 CPU: 23270.4, 0.00935286/step Wall: 23270.4, 0.00935286/step, 22.8677 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41198000 1873.2821 10455.0572 6853.0028 93.9939 -81287.1668 597.2002 0.0000 0.0000 24519.5720 -36895.0586 311.5979 -61414.6306 -36719.4649 310.6938 100.5110 121.4432 352276.3886 -3.1310 -3.2975 PRESSURE: 41198500 -462.933 88.1122 300.618 88.1122 -77.8723 572.395 300.618 572.395 -98.174 GPRESSURE: 41198500 -413.582 129.84 358.467 89.3432 -108.076 560.531 124.807 413.886 -99.7877 PRESSAVG: 41198500 -18.0254 11.5943 37.2433 11.5943 65.8816 92.8925 37.2433 92.8925 15.9345 GPRESSAVG: 41198500 -17.7622 10.8865 34.8329 12.5248 65.7214 94.5599 35.3109 92.8107 15.1314 TIMING: 41198500 CPU: 23275, 0.00923673/step Wall: 23275, 0.00923673/step, 22.5825 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41198500 1930.5256 10513.5490 6858.3395 88.6658 -81424.6390 551.8150 0.0000 0.0000 24352.6674 -37129.0767 309.4769 -61481.7441 -36949.7702 311.2303 -212.9932 -207.1486 350789.8286 21.2636 21.0302 PRESSURE: 41199000 598.363 233.892 -168.088 233.892 365.73 547.179 -168.088 547.179 -152.122 GPRESSURE: 41199000 492.749 235.352 -18.5718 262.519 438.816 468.984 -93.8754 586.531 -118.978 PRESSAVG: 41199000 16.8013 22.4937 8.12897 22.4937 41.0013 18.69 8.12897 18.69 -18.8847 GPRESSAVG: 41199000 18.2355 22.0006 7.80208 21.3952 43.2755 17.8674 8.11102 20.7248 -18.6974 TIMING: 41199000 CPU: 23279.7, 0.00926607/step Wall: 23279.7, 0.00926607/step, 22.653 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41199000 1923.7205 10416.2702 6848.6604 88.0620 -81534.6093 643.8276 0.0000 0.0000 24464.3446 -37149.7241 310.8961 -61614.0687 -36975.1073 310.2106 270.6569 270.8620 349884.1343 12.9727 14.2712 LDB: ============= START OF LOAD BALANCING ============== 23284.9 LDB: ============== END OF LOAD BALANCING =============== 23284.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23284.9 LDB: ============= START OF LOAD BALANCING ============== 23285.3 LDB: Largest compute 3310 load 0.040349 is 12.2% of average load 0.329527 LDB: Average compute 0.011250 is 3.4% of average load 0.329527 LDB: TIME 23285.3 LOAD: AVG 0.329527 MAX 0.351785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23285.3 LOAD: AVG 0.329527 MAX 0.351785 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23285.3 LOAD: AVG 0.329527 MAX 0.346785 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23285.3 LDB: =============== DONE WITH MIGRATION ================ 23285.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41199500 399.061 247.169 27.3026 247.169 -23.6198 -310.676 27.3026 -310.676 -47.4097 GPRESSURE: 41199500 420.442 322.735 -93.5445 216.724 -43.5508 -337.385 64.133 -294.329 -23.4939 PRESSAVG: 41199500 48.9558 34.2431 42.2931 34.2431 -32.2509 15.5902 42.2931 15.5902 -6.73663 GPRESSAVG: 41199500 48.3139 34.5343 41.9795 33.3934 -31.4929 16.8992 41.9975 15.8633 -5.27343 TIMING: 41199500 CPU: 23284.3, 0.009272/step Wall: 23284.3, 0.00927199/step, 22.6662 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41199500 1937.2675 10371.3500 6917.7581 85.6373 -81594.7892 795.2110 0.0000 0.0000 24410.9286 -37076.6366 310.2173 -61487.5652 -36895.0898 309.5365 109.3438 117.7989 349741.0346 3.3228 3.8492 WRITING COORDINATES TO DCD FILE AT STEP 41200000 WRITING COORDINATES TO RESTART FILE AT STEP 41200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41200000 -429.47 -6.53377 -58.2 -6.53377 -199.184 -449.693 -58.2 -449.693 -362.601 GPRESSURE: 41200000 -358.759 -36.4808 -33.5423 -224.493 -290.087 -467.75 -141.178 -194.35 -300.04 PRESSAVG: 41200000 45.7414 99.6349 11.6513 99.6349 -50.6634 4.07184 11.6513 4.07184 8.96801 GPRESSAVG: 41200000 45.3289 99.5579 11.9858 98.543 -51.2901 3.41055 13.7844 4.56456 8.98744 TIMING: 41200000 CPU: 23288.9, 0.00926744/step Wall: 23288.9, 0.00926744/step, 22.6537 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41200000 1933.8146 10501.3283 6895.4513 97.4825 -81500.8360 629.7119 0.0000 0.0000 24357.3169 -37085.7305 309.5360 -61443.0474 -36909.7373 310.7399 -330.4181 -316.2951 350509.9388 1.3487 1.0088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41200000 PRESSURE: 41200500 108.671 76.7187 -114.943 76.7187 163.799 96.8582 -114.943 96.8582 277.163 GPRESSURE: 41200500 179.594 83.2452 -27.4068 8.17581 146.7 170.713 -69.4589 291.188 247.404 PRESSAVG: 41200500 -7.33126 71.9314 21.6879 71.9314 -36.8173 4.90468 21.6879 4.90468 4.17778 GPRESSAVG: 41200500 -8.26235 73.3207 22.7839 72.517 -37.5444 7.48617 21.4165 3.32906 4.71218 TIMING: 41200500 CPU: 23293.6, 0.00928188/step Wall: 23293.6, 0.00928188/step, 22.6878 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41200500 1942.6862 10559.9616 6857.7516 83.1604 -81638.8587 778.3499 0.0000 0.0000 24326.6554 -37090.2935 309.1463 -61416.9489 -36931.1984 310.9673 183.2109 191.2329 350534.0308 -13.3236 -13.6982 LDB: ============= START OF LOAD BALANCING ============== 23299.8 LDB: ============== END OF LOAD BALANCING =============== 23299.8 LDB: =============== DONE WITH MIGRATION ================ 23299.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23300.1 LDB: Largest compute 3084 load 0.039893 is 12.1% of average load 0.329292 LDB: Average compute 0.011232 is 3.4% of average load 0.329292 LDB: TIME 23300.1 LOAD: AVG 0.329292 MAX 0.353117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23300.2 LOAD: AVG 0.329292 MAX 0.353117 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23300.2 LOAD: AVG 0.329292 MAX 0.347108 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23300.2 LDB: =============== DONE WITH MIGRATION ================ 23300.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41201000 160.035 80.9049 138.078 80.9049 205.307 201.397 138.078 201.397 -230.159 GPRESSURE: 41201000 119.549 112.501 134.65 1.52444 112.889 381.321 220.737 203.304 -51.9277 PRESSAVG: 41201000 54.4393 61.1763 -7.20464 61.1763 -25.5718 -23.684 -7.20464 -23.684 7.97721 GPRESSAVG: 41201000 53.5611 62.1598 -6.25129 60.0273 -25.4186 -23.076 -7.3363 -25.6356 7.16795 TIMING: 41201000 CPU: 23298.3, 0.00933962/step Wall: 23298.3, 0.00933962/step, 22.8276 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41201000 1934.8124 10405.6034 6887.7090 76.8098 -81473.5563 603.1840 0.0000 0.0000 24434.7039 -37130.7339 310.5194 -61565.4378 -36944.5179 310.7136 45.0610 60.1703 350443.0210 12.2816 11.7701 PRESSURE: 41201500 78.4025 -124.001 338.474 -124.001 -100.454 94.2768 338.474 94.2768 -416.813 GPRESSURE: 41201500 -64.9246 -30.2929 255.921 -45.2937 -152.033 18.6775 183.473 53.6523 -160.953 PRESSAVG: 41201500 65.4231 -10.9556 9.93053 -10.9556 -18.1383 3.38218 9.93053 3.38218 -8.64413 GPRESSAVG: 41201500 66.2557 -9.9119 9.49306 -6.85054 -18.8968 2.45984 8.6544 5.67786 -6.87347 TIMING: 41201500 CPU: 23302.9, 0.00933812/step Wall: 23302.9, 0.00933812/step, 22.8226 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41201500 1914.8512 10566.7194 6844.7102 92.0930 -81371.1313 560.0718 0.0000 0.0000 24337.6351 -37055.0505 309.2858 -61392.6856 -36886.3105 309.9586 -146.2883 -125.9702 349364.7541 12.8802 13.4952 PRESSURE: 41202000 -123.589 159.773 -397.239 159.773 91.4088 -182.536 -397.239 -182.536 -161.392 GPRESSURE: 41202000 -153.014 235.376 -344.987 242.201 156.376 -122.532 -221.149 -213.59 -144.648 PRESSAVG: 41202000 21.7477 52.0233 47.9894 52.0233 -15.2242 -14.7679 47.9894 -14.7679 -7.78504 GPRESSAVG: 41202000 21.419 51.2487 47.423 51.7165 -13.6391 -15.5183 46.9334 -16.6994 -9.35488 TIMING: 41202000 CPU: 23307.6, 0.00929539/step Wall: 23307.6, 0.00929539/step, 22.7169 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41202000 1891.0205 10600.6009 6869.1009 96.4928 -81518.6981 576.0690 0.0000 0.0000 24467.5044 -37017.9096 310.9362 -61485.4140 -36834.2156 310.4283 -64.5242 -47.0951 350470.1292 -0.4205 -0.5250 PRESSURE: 41202500 1068 274.162 -44.685 274.162 -381.677 -320.428 -44.685 -320.428 505.844 GPRESSURE: 41202500 958.723 50.4177 166.174 225.534 -297.081 -448.877 -102.897 -329.889 593.411 PRESSAVG: 41202500 48.8338 56.4358 22.1405 56.4358 29.5059 -25.8415 22.1405 -25.8415 7.93037 GPRESSAVG: 41202500 49.3051 56.9565 20.6549 57.2181 29.8145 -25.8969 25.5107 -26.1468 7.17304 TIMING: 41202500 CPU: 23312.2, 0.00927028/step Wall: 23312.2, 0.00927028/step, 22.6543 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41202500 1879.2890 10308.2520 6824.6794 89.6679 -81370.6108 684.3477 0.0000 0.0000 24442.3105 -37142.0644 310.6161 -61584.3748 -36957.7214 310.5638 397.3905 418.3506 350286.9695 28.7567 28.7642 LDB: ============= START OF LOAD BALANCING ============== 23314.7 LDB: ============== END OF LOAD BALANCING =============== 23314.7 LDB: =============== DONE WITH MIGRATION ================ 23314.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23315 LDB: Largest compute 1272 load 0.040729 is 12.3% of average load 0.330355 LDB: Average compute 0.011266 is 3.4% of average load 0.330355 LDB: TIME 23315 LOAD: AVG 0.330355 MAX 0.356401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23315.1 LOAD: AVG 0.330355 MAX 0.356401 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23315.1 LOAD: AVG 0.330355 MAX 0.348268 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23315.1 LDB: =============== DONE WITH MIGRATION ================ 23315.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41203000 865.112 -36.0965 -405.178 -36.0965 989.922 189.258 -405.178 189.258 437.894 GPRESSURE: 41203000 920.126 -150.252 -383.478 -46.7572 1032.16 177.216 -180.389 132.396 356.541 PRESSAVG: 41203000 -3.1796 38.8522 34.2428 38.8522 25.4005 -37.6177 34.2428 -37.6177 19.0425 GPRESSAVG: 41203000 -3.85054 38.8493 34.0588 39.5468 27.4726 -37.1598 32.0263 -36.6971 18.4412 TIMING: 41203000 CPU: 23316.9, 0.00930665/step Wall: 23316.9, 0.00930665/step, 22.7418 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41203000 1868.5335 10456.5405 6835.6468 96.1595 -81959.9042 1054.0079 0.0000 0.0000 24504.8796 -37144.1364 311.4112 -61649.0159 -36969.0904 310.4745 764.3095 769.6079 349272.6105 13.7545 14.0211 PRESSURE: 41203500 195.156 -58.6097 87.221 -58.6097 479.184 -200.957 87.221 -200.957 -405.161 GPRESSURE: 41203500 133.398 149.98 89.4732 195.49 530.321 -367.394 149.12 -103.804 -350.363 PRESSAVG: 41203500 29.5416 31.9247 30.9734 31.9247 -43.1373 -33.4399 30.9734 -33.4399 11.1766 GPRESSAVG: 41203500 29.7412 31.434 31.0402 32.9821 -43.9924 -33.4503 31.4003 -32.3616 10.9561 TIMING: 41203500 CPU: 23321.5, 0.00931104/step Wall: 23321.5, 0.00931104/step, 22.7513 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41203500 1877.1463 10515.5647 6864.9777 79.2618 -81550.0267 594.1433 0.0000 0.0000 24221.8449 -37397.0879 307.8144 -61618.9329 -37212.9309 310.0095 89.7264 104.4519 349364.6097 -0.8064 -1.0983 PRESSURE: 41204000 106.121 195.231 97.4484 195.231 -233.256 -10.4269 97.4484 -10.4269 455.878 GPRESSURE: 41204000 215.678 263.697 180.212 304.507 -139.398 -97.2285 53.4748 -93.6094 268.981 PRESSAVG: 41204000 7.04257 38.0801 -17.1822 38.0801 67.9931 -39.5487 -17.1822 -39.5487 16.992 GPRESSAVG: 41204000 8.25606 37.2077 -18.5007 40.4696 68.3352 -39.1398 -17.6787 -42.0785 17.3152 TIMING: 41204000 CPU: 23326.2, 0.00935871/step Wall: 23326.2, 0.00935871/step, 22.8665 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41204000 1929.1744 10383.1495 6822.7736 94.7977 -81921.1960 840.7983 0.0000 0.0000 24327.3788 -37523.1237 309.1555 -61850.5026 -37341.5030 308.7477 109.5810 115.0872 349850.4953 30.6759 31.3021 LDB: ============= START OF LOAD BALANCING ============== 23329.6 LDB: ============== END OF LOAD BALANCING =============== 23329.6 LDB: =============== DONE WITH MIGRATION ================ 23329.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23330 LDB: Largest compute 3084 load 0.044183 is 13.4% of average load 0.330370 LDB: Average compute 0.011252 is 3.4% of average load 0.330370 LDB: TIME 23330 LOAD: AVG 0.33037 MAX 0.359965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23330 LOAD: AVG 0.33037 MAX 0.359965 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23330 LOAD: AVG 0.33037 MAX 0.347993 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23330 LDB: =============== DONE WITH MIGRATION ================ 23330 Info: useSync: 1 useProxySync: 0 PRESSURE: 41204500 618.131 -299.879 -105.231 -299.879 -50.1736 -203.244 -105.231 -203.244 389.524 GPRESSURE: 41204500 575.393 -145.594 -213.539 -273.74 94.3041 -194.466 -108.616 -150.068 351.374 PRESSAVG: 41204500 -18.7986 25.5694 -0.567588 25.5694 -21.203 19.6145 -0.567588 19.6145 -8.6806 GPRESSAVG: 41204500 -19.5832 26.9116 -1.87041 23.4608 -20.7274 20.8758 -1.31844 22.9488 -9.42558 TIMING: 41204500 CPU: 23330.9, 0.0093314/step Wall: 23330.9, 0.0093314/step, 22.7984 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41204500 1905.1264 10539.7932 6893.7212 94.5062 -81808.0451 809.9745 0.0000 0.0000 24207.6977 -37357.2258 307.6346 -61564.9235 -37186.8308 309.8128 319.1605 340.3568 350208.5935 -16.2274 -16.5787 WRITING COORDINATES TO DCD FILE AT STEP 41205000 WRITING COORDINATES TO RESTART FILE AT STEP 41205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41205000 -113.984 42.5722 83.9867 42.5722 175.259 -158.341 83.9867 -158.341 -134.618 GPRESSURE: 41205000 -95.9968 83.5355 192.029 23.9403 227.219 14.1607 238.523 -116.565 -121.459 PRESSAVG: 41205000 -45.2604 26.219 10.7267 26.219 6.59573 -37.5683 10.7267 -37.5683 -26.1027 GPRESSAVG: 41205000 -44.3097 24.5555 10.7709 28.0643 7.27397 -39.1653 11.7216 -38.2665 -24.31 TIMING: 41205000 CPU: 23335.5, 0.0093616/step Wall: 23335.5, 0.0093616/step, 22.8709 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41205000 1925.1226 10413.1614 6906.5790 87.7167 -81753.1452 849.6640 0.0000 0.0000 24342.3011 -37228.6003 309.3451 -61570.9014 -37054.4134 309.4259 -24.4476 3.2544 351461.4390 -21.5891 -20.4486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41205000 PRESSURE: 41205500 47.3944 184.273 37.5153 184.273 -29.6703 -231.601 37.5153 -231.601 318.786 GPRESSURE: 41205500 16.1396 -2.78689 149.834 104.969 -1.24399 -310.667 88.8526 -226.26 361.298 PRESSAVG: 41205500 3.63344 41.2952 56.7873 41.2952 23.2921 -67.3243 56.7873 -67.3243 1.25825 GPRESSAVG: 41205500 2.00004 41.5107 56.0484 41.1801 22.9422 -67.3713 55.4672 -66.5808 0.743812 TIMING: 41205500 CPU: 23340.2, 0.0092565/step Wall: 23340.2, 0.0092565/step, 22.6129 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41205500 1927.0862 10399.2375 6859.3006 81.8271 -81488.6605 656.7752 0.0000 0.0000 24301.7907 -37262.6432 308.8303 -61564.4339 -37102.0565 310.5111 112.1701 125.3979 350740.8972 9.3946 8.5620 LDB: ============= START OF LOAD BALANCING ============== 23344.5 LDB: ============== END OF LOAD BALANCING =============== 23344.5 LDB: =============== DONE WITH MIGRATION ================ 23344.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23344.9 LDB: Largest compute 3084 load 0.041759 is 12.7% of average load 0.327952 LDB: Average compute 0.011207 is 3.4% of average load 0.327952 LDB: TIME 23344.9 LOAD: AVG 0.327952 MAX 0.35688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23344.9 LOAD: AVG 0.327952 MAX 0.35688 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23344.9 LOAD: AVG 0.327952 MAX 0.345578 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23344.9 LDB: =============== DONE WITH MIGRATION ================ 23344.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41206000 -342.851 12.4891 230.078 12.4891 452.912 -71.5321 230.078 -71.5321 -833.959 GPRESSURE: 41206000 -197.474 10.5094 161.407 -22.2334 356.067 -75.9296 186.08 -196.001 -826.433 PRESSAVG: 41206000 -23.424 11.0409 -22.5306 11.0409 -40.0705 40.8093 -22.5306 40.8093 -4.61653 GPRESSAVG: 41206000 -23.3588 11.3592 -22.0123 11.5118 -38.9654 40.3966 -21.5731 39.5728 -3.52229 TIMING: 41206000 CPU: 23344.8, 0.00929204/step Wall: 23344.8, 0.00929204/step, 22.6984 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41206000 1925.9676 10366.6123 6914.4955 83.9954 -81525.0338 644.4111 0.0000 0.0000 24259.5602 -37329.9917 308.2936 -61589.5519 -37148.6695 308.7209 -241.2992 -222.6133 352010.5389 -22.7037 -21.9489 PRESSURE: 41206500 112.092 74.4901 -379.87 74.4901 92.1612 28.6544 -379.87 28.6544 -170.502 GPRESSURE: 41206500 166.675 -77.7701 -334.38 134.267 105.205 29.2787 -486.318 73.5713 -229.751 PRESSAVG: 41206500 -9.60024 85.5887 -11.6124 85.5887 -15.4321 6.62914 -11.6124 6.62914 -29.4142 GPRESSAVG: 41206500 -9.38062 85.0632 -13.285 89.3236 -16.0491 8.23778 -11.1197 7.60503 -29.8716 TIMING: 41206500 CPU: 23349.5, 0.00929893/step Wall: 23349.5, 0.00929893/step, 22.7139 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41206500 1898.4428 10503.4791 6862.5500 83.6895 -81572.9862 803.0720 0.0000 0.0000 24306.7364 -37115.0163 308.8932 -61421.7527 -36932.5099 309.2105 11.2502 14.0430 351203.8557 -18.1489 -18.4338 PRESSURE: 41207000 163.06 5.12455 258.832 5.12455 442.547 -214.836 258.832 -214.836 467.685 GPRESSURE: 41207000 239.17 -17.0977 180.678 -157.587 441.266 -235.62 35.6301 -266.207 413.985 PRESSAVG: 41207000 58.4114 0.645661 60.3976 0.645661 -29.5873 9.08826 60.3976 9.08826 13.7594 GPRESSAVG: 41207000 57.4728 1.58588 59.5123 -1.10876 -30.1112 10.0921 58.6773 8.2785 13.53 TIMING: 41207000 CPU: 23354.1, 0.00931478/step Wall: 23354.1, 0.00931478/step, 22.7513 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41207000 1901.0891 10514.7193 6853.2527 98.8446 -81294.3030 738.7036 0.0000 0.0000 24482.8291 -36704.8646 311.1310 -61187.6937 -36528.4878 310.9131 357.7642 364.8070 350542.6221 14.1945 13.6305 LDB: ============= START OF LOAD BALANCING ============== 23359.4 LDB: ============== END OF LOAD BALANCING =============== 23359.4 LDB: =============== DONE WITH MIGRATION ================ 23359.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23359.8 LDB: Largest compute 1118 load 0.040668 is 12.4% of average load 0.328725 LDB: Average compute 0.011221 is 3.4% of average load 0.328725 LDB: TIME 23359.8 LOAD: AVG 0.328725 MAX 0.351203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23359.8 LOAD: AVG 0.328725 MAX 0.351203 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23359.8 LOAD: AVG 0.328725 MAX 0.346287 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23359.8 LDB: =============== DONE WITH MIGRATION ================ 23359.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41207500 666.374 57.8341 -151.631 57.8341 -280.667 41.3998 -151.631 41.3998 175.882 GPRESSURE: 41207500 697.083 -42.1468 -86.8544 20.8774 -275.133 37.6639 -74.4567 119.074 168.709 PRESSAVG: 41207500 43.7283 1.79226 -18.6343 1.79226 -43.6759 59.9566 -18.6343 59.9566 45.0309 GPRESSAVG: 41207500 42.6331 0.285513 -18.1488 1.84143 -43.4303 59.6767 -18.7805 61.3823 45.8137 TIMING: 41207500 CPU: 23358.8, 0.00934013/step Wall: 23358.8, 0.00934013/step, 22.812 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41207500 1877.1013 10515.6025 6828.6001 87.8510 -81561.9059 763.0302 0.0000 0.0000 24508.9522 -36980.7688 311.4630 -61489.7209 -36808.8394 311.7791 187.1963 196.8865 350906.7995 15.0278 15.0055 PRESSURE: 41208000 -401.003 -245.483 497.529 -245.483 -44.5955 39.1122 497.529 39.1122 169.235 GPRESSURE: 41208000 -334.428 -210.767 348.013 -238.393 23.5999 -156.256 449.641 39.6038 132.617 PRESSAVG: 41208000 1.62471 -29.1491 -16.7178 -29.1491 -16.3004 -16.5298 -16.7178 -16.5298 -4.18256 GPRESSAVG: 41208000 4.24239 -30.7173 -18.4431 -28.8323 -16.6455 -13.8243 -18.8525 -17.5751 -3.43032 TIMING: 41208000 CPU: 23363.4, 0.00926629/step Wall: 23363.4, 0.00926629/step, 22.6303 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41208000 1924.9403 10442.1693 6877.6418 92.0105 -81237.6569 598.5574 0.0000 0.0000 24347.8056 -36954.5321 309.4151 -61302.3377 -36781.1270 309.9683 -92.1214 -59.4038 350560.5838 -6.2861 -5.2778 PRESSURE: 41208500 -122.585 -346.958 -75.9709 -346.958 288.143 -205.228 -75.9709 -205.228 -261.218 GPRESSURE: 41208500 63.2636 -376.144 -120.407 -316.347 207.69 -239.568 -139.718 -109.822 -268.562 PRESSAVG: 41208500 36.5419 7.76567 -18.2773 7.76567 -24.087 -14.8777 -18.2773 -14.8777 -13.3113 GPRESSAVG: 41208500 37.0267 8.08559 -17.2436 11.2079 -24.2646 -15.2907 -19.4426 -16.3484 -13.4861 TIMING: 41208500 CPU: 23368.1, 0.00926171/step Wall: 23368.1, 0.00926171/step, 22.6179 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41208500 1860.8201 10442.1546 6837.7137 94.6199 -81445.2587 671.9031 0.0000 0.0000 24457.5045 -37080.5427 310.8092 -61538.0472 -36897.9626 309.7406 -31.8867 0.7971 351494.3710 -0.2855 -0.2413 LDB: ============= START OF LOAD BALANCING ============== 23374.2 LDB: ============== END OF LOAD BALANCING =============== 23374.2 LDB: =============== DONE WITH MIGRATION ================ 23374.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23374.6 LDB: Largest compute 3083 load 0.042984 is 13.1% of average load 0.328953 LDB: Average compute 0.011249 is 3.4% of average load 0.328953 LDB: TIME 23374.6 LOAD: AVG 0.328953 MAX 0.356477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23374.6 LOAD: AVG 0.328953 MAX 0.356477 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23374.6 LOAD: AVG 0.328953 MAX 0.346608 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23374.6 LDB: =============== DONE WITH MIGRATION ================ 23374.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41209000 -188.102 -245.279 -49.4431 -245.279 23.1005 -96.8165 -49.4431 -96.8165 -105.837 GPRESSURE: 41209000 -71.8657 -49.9213 -47.8451 -123.847 4.01226 -148.132 82.7123 -156.267 -188.182 PRESSAVG: 41209000 -31.2344 -10.287 -28.4167 -10.287 12.48 -54.8563 -28.4167 -54.8563 9.00893 GPRESSAVG: 41209000 -30.3813 -8.95913 -28.6671 -10.8549 11.7993 -52.3173 -26.5562 -54.3706 9.6312 TIMING: 41209000 CPU: 23372.7, 0.00924747/step Wall: 23372.7, 0.00924748/step, 22.5818 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41209000 1875.4655 10417.4765 6854.3804 81.8270 -81214.6347 388.6932 0.0000 0.0000 24406.6850 -37190.1071 310.1633 -61596.7921 -36996.2363 309.1156 -90.2798 -85.3453 350295.6671 -3.2485 -2.9836 PRESSURE: 41209500 -71.8445 -349.133 77.1717 -349.133 402.726 -229.865 77.1717 -229.865 381.182 GPRESSURE: 41209500 59.1771 -130.933 180.067 -266.119 385.557 -104.887 105.968 -226.731 369.519 PRESSAVG: 41209500 -96.3996 19.2836 -61.8985 19.2836 32.2229 -2.1736 -61.8985 -2.1736 -9.92655 GPRESSAVG: 41209500 -92.1299 19.0492 -61.2235 19.1966 31.382 -2.83573 -61.6589 0.0762288 -11.8921 TIMING: 41209500 CPU: 23377.3, 0.00921368/step Wall: 23377.3, 0.00921368/step, 22.498 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41209500 1887.3282 10411.0227 6865.4928 81.5376 -81594.1426 800.0985 0.0000 0.0000 24586.8219 -36961.8410 312.4525 -61548.6628 -36798.7158 309.7185 237.3545 271.4179 351314.6685 -24.7011 -24.2133 WRITING COORDINATES TO DCD FILE AT STEP 41210000 WRITING COORDINATES TO RESTART FILE AT STEP 41210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41210000 156.17 -160.902 220.216 -160.902 218.855 -33.388 220.216 -33.388 -382.104 GPRESSURE: 41210000 256.555 -58.996 238.895 -163.119 158.424 -154.367 82.3151 -5.3196 -388.142 PRESSAVG: 41210000 -7.72552 9.09518 -32.2879 9.09518 56.2088 22.9199 -32.2879 22.9199 17.3436 GPRESSAVG: 41210000 -7.61058 9.91305 -31.1301 8.09901 56.3919 23.8341 -32.3393 23.654 18.4774 TIMING: 41210000 CPU: 23381.9, 0.00927655/step Wall: 23381.9, 0.00927656/step, 22.6503 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41210000 1892.8303 10356.6205 6867.4998 104.3219 -81660.5921 878.4531 0.0000 0.0000 24338.4662 -37222.4002 309.2964 -61560.8664 -37050.0207 310.0353 -2.3599 8.9453 349955.3877 21.9423 22.4196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41210000 PRESSURE: 41210500 -215.474 0.944571 193.116 0.944571 -326.036 73.2023 193.116 73.2023 -286.283 GPRESSURE: 41210500 -181.211 -61.3068 265.687 52.8672 -263.523 130.774 113.221 137.653 -352.789 PRESSAVG: 41210500 11.8705 21.0764 34.9558 21.0764 -3.85201 -4.08954 34.9558 -4.08954 6.50852 GPRESSAVG: 41210500 11.7988 20.7102 34.4288 18.7004 -2.17264 -3.63111 35.1948 -3.27178 6.3433 TIMING: 41210500 CPU: 23386.6, 0.00930667/step Wall: 23386.6, 0.00930667/step, 22.7225 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41210500 1930.8975 10347.3564 6877.6487 92.6613 -81497.2467 655.9175 0.0000 0.0000 24251.0669 -37341.6984 308.1857 -61592.7653 -37161.2505 308.8673 -275.9310 -265.8408 350266.7868 4.8423 5.3232 LDB: ============= START OF LOAD BALANCING ============== 23389 LDB: ============== END OF LOAD BALANCING =============== 23389 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23389 LDB: ============= START OF LOAD BALANCING ============== 23389.4 LDB: Largest compute 3309 load 0.041194 is 12.5% of average load 0.330676 LDB: Average compute 0.011240 is 3.4% of average load 0.330676 LDB: TIME 23389.4 LOAD: AVG 0.330676 MAX 0.355919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23389.4 LOAD: AVG 0.330676 MAX 0.355919 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23389.4 LOAD: AVG 0.330676 MAX 0.348587 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23389.4 LDB: =============== DONE WITH MIGRATION ================ 23389.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41211000 65.4902 -49.97 473.743 -49.97 -204.872 -358.987 473.743 -358.987 -351.77 GPRESSURE: 41211000 133.698 -27.5508 334.883 64.9588 -287.962 -397.588 345.812 -304.205 -252.697 PRESSAVG: 41211000 3.66814 -10.7855 -42.7261 -10.7855 23.0363 -12.6972 -42.7261 -12.6972 7.30853 GPRESSAVG: 41211000 1.817 -9.71821 -41.7004 -12.3971 21.8522 -14.8509 -44.4705 -12.1675 7.69784 TIMING: 41211000 CPU: 23391.2, 0.00928686/step Wall: 23391.2, 0.00928686/step, 22.6728 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41211000 1870.7591 10331.8067 6846.4348 93.4966 -81619.2951 689.7192 0.0000 0.0000 24497.0071 -37290.0716 311.3112 -61787.0788 -37105.5713 308.7775 -163.7174 -135.6536 350439.2144 11.3376 10.4557 PRESSURE: 41211500 -210.283 211.281 54.1061 211.281 354.422 -355.794 54.1061 -355.794 306.552 GPRESSURE: 41211500 -171.823 74.2021 205.02 278.914 193.156 -485.169 93.584 -258.608 414.326 PRESSAVG: 41211500 34.4123 -35.4084 -1.9534 -35.4084 20.3095 -61.8836 -1.9534 -61.8836 -0.0407732 GPRESSAVG: 41211500 34.7103 -37.2699 -1.6976 -36.2888 18.1432 -62.7645 0.419673 -61.3004 0.0462201 TIMING: 41211500 CPU: 23395.8, 0.0092272/step Wall: 23395.8, 0.0092272/step, 22.5259 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41211500 1896.9484 10488.8831 6883.3501 101.9418 -81465.7599 656.0989 0.0000 0.0000 24213.8065 -37224.7311 307.7122 -61438.5375 -37049.4207 309.9735 150.2304 145.2196 350759.7131 18.2270 17.6332 PRESSURE: 41212000 -183.116 -180.466 488.64 -180.466 -82.5814 222.146 488.64 222.146 159.933 GPRESSURE: 41212000 -89.8251 -205.916 476.154 -110.16 -34.9973 81.3578 302.221 32.591 41.7969 PRESSAVG: 41212000 4.73093 58.8704 -42.1927 58.8704 35.3034 -3.55889 -42.1927 -3.55889 -21.7362 GPRESSAVG: 41212000 5.02243 59.8867 -42.1037 56.8688 37.0864 -2.01689 -41.9314 -3.14859 -22.5223 TIMING: 41212000 CPU: 23400.5, 0.00923756/step Wall: 23400.5, 0.00923756/step, 22.5499 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41212000 1905.1782 10342.4167 6848.6086 97.8499 -81262.7172 508.8353 0.0000 0.0000 24444.3816 -37115.4468 310.6424 -61559.8285 -36940.3053 309.1031 -35.2547 -27.6752 351334.8652 6.0994 6.5288 LDB: ============= START OF LOAD BALANCING ============== 23403.8 LDB: ============== END OF LOAD BALANCING =============== 23403.8 LDB: =============== DONE WITH MIGRATION ================ 23403.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23404.2 LDB: Largest compute 1272 load 0.040243 is 12.2% of average load 0.329759 LDB: Average compute 0.011235 is 3.4% of average load 0.329759 LDB: TIME 23404.2 LOAD: AVG 0.329759 MAX 0.357885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23404.2 LOAD: AVG 0.329759 MAX 0.357885 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23404.2 LOAD: AVG 0.329759 MAX 0.347667 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23404.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23404.2 PRESSURE: 41212500 414.551 -37.7183 -129.811 -37.7183 591.538 -57.0113 -129.811 -57.0113 -1.2978 GPRESSURE: 41212500 542.883 82.6348 28.9202 -66.4588 613.615 40.7376 -265.648 182.241 -85.9645 PRESSAVG: 41212500 26.6719 18.1497 -7.75506 18.1497 66.2177 -37.1977 -7.75506 -37.1977 26.6015 GPRESSAVG: 41212500 27.205 20.8571 -6.67799 19.0188 65.7301 -36.7641 -12.0788 -37.8675 27.0988 TIMING: 41212500 CPU: 23405.1, 0.00930003/step Wall: 23405.1, 0.00930004/step, 22.7011 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41212500 1895.8430 10486.5333 6911.2995 77.5422 -81576.9906 820.1271 0.0000 0.0000 24376.2797 -37009.3657 309.7769 -61385.6454 -36845.8773 310.4893 334.9305 356.8444 350006.0734 39.8304 40.0113 PRESSURE: 41213000 -152.669 188.383 -42.9537 188.383 -147.745 -29.3934 -42.9537 -29.3934 -593.974 GPRESSURE: 41213000 -225.886 197.431 -130.517 215.98 -15.8798 49.4633 146.183 -98.5757 -545.139 PRESSAVG: 41213000 -40.3009 22.1843 -27.9499 22.1843 12.5087 -10.3442 -27.9499 -10.3442 -9.90548 GPRESSAVG: 41213000 -40.9836 21.1011 -30.668 20.494 12.9214 -12.1692 -25.1753 -10.2763 -7.23117 TIMING: 41213000 CPU: 23409.7, 0.00923543/step Wall: 23409.7, 0.00923543/step, 22.5421 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41213000 1964.9193 10569.1192 6864.8757 91.9007 -81289.3205 627.2645 0.0000 0.0000 24376.4685 -36794.7726 309.7793 -61171.2411 -36620.4078 311.0726 -298.1290 -262.3015 350928.8320 -12.5659 -11.7644 PRESSURE: 41213500 -168.071 117.846 -73.4154 117.846 -455.695 -75.6291 -73.4154 -75.6291 133.286 GPRESSURE: 41213500 -242.725 12.0527 -149.504 105.403 -425.357 -181.698 -3.61834 -130.171 166.491 PRESSAVG: 41213500 -22.5503 -35.2403 5.74771 -35.2403 -5.35685 -53.4105 5.74771 -53.4105 33.7514 GPRESSAVG: 41213500 -22.3715 -35.3576 5.72535 -34.8755 -5.20486 -52.6905 3.06346 -52.9696 33.3337 TIMING: 41213500 CPU: 23414.3, 0.00919733/step Wall: 23414.3, 0.00919733/step, 22.4479 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41213500 1879.4232 10259.5916 6882.7137 88.8674 -81494.2471 753.5861 0.0000 0.0000 24333.4459 -37296.6192 309.2326 -61630.0651 -37111.0410 309.3797 -163.4933 -167.1972 351907.8292 1.9481 1.9191 LDB: ============= START OF LOAD BALANCING ============== 23418.6 LDB: ============== END OF LOAD BALANCING =============== 23418.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23418.6 LDB: ============= START OF LOAD BALANCING ============== 23419 LDB: Largest compute 3084 load 0.040414 is 12.2% of average load 0.331150 LDB: Average compute 0.011268 is 3.4% of average load 0.331150 LDB: TIME 23419 LOAD: AVG 0.33115 MAX 0.354734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23419 LOAD: AVG 0.33115 MAX 0.354734 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23419 LOAD: AVG 0.33115 MAX 0.348262 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23419 LDB: =============== DONE WITH MIGRATION ================ 23419 Info: useSync: 1 useProxySync: 0 PRESSURE: 41214000 96.3827 -37.979 -621.351 -37.979 -27.1031 -13.5645 -621.351 -13.5645 4.69676 GPRESSURE: 41214000 123.636 144.29 -608.566 -67.0789 13.7871 68.7739 -662.183 130.953 -57.213 PRESSAVG: 41214000 3.95033 5.71153 -51.5796 5.71153 -13.703 -49.1895 -51.5796 -49.1895 30.502 GPRESSAVG: 41214000 5.61401 5.87252 -52.4789 7.28223 -15.107 -50.759 -52.2826 -48.2596 29.3263 TIMING: 41214000 CPU: 23419, 0.00928687/step Wall: 23419, 0.00928687/step, 22.6651 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41214000 1938.6736 10408.0596 6859.3720 71.2667 -81502.5245 580.0641 0.0000 0.0000 24276.2007 -37368.8878 308.5051 -61645.0885 -37192.1084 309.4368 24.6588 26.7368 349140.5302 6.9165 6.6111 PRESSURE: 41214500 212.429 66.5027 130.893 66.5027 -283.846 -300.814 130.893 -300.814 541.453 GPRESSURE: 41214500 227.898 131.514 35.0793 -13.9854 -141.635 -125.664 116.587 -334.787 436.98 PRESSAVG: 41214500 25.8299 -9.91581 -37.2413 -9.91581 14.1831 13.9178 -37.2413 13.9178 10.1588 GPRESSAVG: 41214500 22.7398 -10.6617 -35.0602 -12.0822 16.286 15.5738 -35.2216 13.1489 11.7832 TIMING: 41214500 CPU: 23423.6, 0.00929063/step Wall: 23423.6, 0.00929062/step, 22.673 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41214500 1898.2112 10489.8829 6872.4509 83.9564 -81615.9166 704.3407 0.0000 0.0000 24535.8939 -37031.1806 311.8053 -61567.0745 -36853.5850 310.0621 156.6785 174.4144 350470.3796 16.7239 16.9363 WRITING COORDINATES TO DCD FILE AT STEP 41215000 WRITING COORDINATES TO RESTART FILE AT STEP 41215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41215000 -188.075 -362.83 -289.549 -362.83 -684.731 249.574 -289.549 249.574 -150.198 GPRESSURE: 41215000 -215.506 -322.075 -83.3959 -362.798 -610.997 123.38 -300.679 341.541 -123.808 PRESSAVG: 41215000 50.4613 -73.5885 20.4023 -73.5885 -82.7436 -10.9518 20.4023 -10.9518 -15.3129 GPRESSAVG: 41215000 50.2125 -70.9852 21.4095 -74.0672 -83.0027 -10.865 20.3323 -10.8876 -14.4531 TIMING: 41215000 CPU: 23428.3, 0.00934366/step Wall: 23428.3, 0.00934366/step, 22.8011 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41215000 1957.6378 10504.5285 6832.1177 93.2454 -81336.2593 506.3642 0.0000 0.0000 24470.6112 -36971.7546 310.9757 -61442.3658 -36789.2850 311.0759 -341.0014 -316.7703 351918.3470 -15.8651 -15.7477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41215000 LDB: ============= START OF LOAD BALANCING ============== 23433.5 LDB: ============== END OF LOAD BALANCING =============== 23433.5 LDB: =============== DONE WITH MIGRATION ================ 23433.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23433.9 LDB: Largest compute 1906 load 0.040726 is 12.4% of average load 0.329536 LDB: Average compute 0.011223 is 3.4% of average load 0.329536 LDB: TIME 23433.9 LOAD: AVG 0.329536 MAX 0.362466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23433.9 LOAD: AVG 0.329536 MAX 0.362466 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23433.9 LOAD: AVG 0.329536 MAX 0.347226 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23433.9 LDB: =============== DONE WITH MIGRATION ================ 23433.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41215500 -195.772 -156.301 361.135 -156.301 -427.61 113.272 361.135 113.272 -425.299 GPRESSURE: 41215500 -261.801 17.2611 391.52 -88.3993 -189.173 67.2664 394.697 17.1902 -485.549 PRESSAVG: 41215500 10.3059 5.72464 -17.0938 5.72464 14.8476 -15.0284 -17.0938 -15.0284 15.1186 GPRESSAVG: 41215500 10.8573 7.37976 -15.409 4.636 15.8767 -15.7024 -18.84 -15.1584 13.7176 TIMING: 41215500 CPU: 23432.9, 0.009298/step Wall: 23432.9, 0.009298/step, 22.6884 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41215500 1959.1585 10440.7265 6855.0081 82.9581 -81255.8996 503.9391 0.0000 0.0000 24353.5905 -37060.5188 309.4886 -61414.1093 -36880.5513 309.9017 -349.5602 -312.1745 351153.1280 13.4241 13.4839 PRESSURE: 41216000 -96.7481 -178.773 -68.751 -178.773 -211.87 243.417 -68.751 243.417 2.57979 GPRESSURE: 41216000 -48.2756 85.1627 13.4139 -79.1242 -172.237 236.961 -124.905 144.532 -19.4006 PRESSAVG: 41216000 -2.01273 -2.63124 -16.0115 -2.63124 2.43457 -0.555834 -16.0115 -0.555834 -36.722 GPRESSAVG: 41216000 -3.76077 -3.27183 -16.5187 -0.859503 2.67233 -0.411165 -17.1679 -0.962153 -37.169 TIMING: 41216000 CPU: 23437.6, 0.00931197/step Wall: 23437.6, 0.00931197/step, 22.7212 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41216000 1919.1207 10370.2503 6861.7872 96.6212 -81591.0770 685.5032 0.0000 0.0000 24488.7621 -37169.0323 311.2064 -61657.7944 -36987.6951 309.8896 -102.0128 -79.9710 350053.2422 -12.1001 -12.7525 PRESSURE: 41216500 -86.3646 -68.4586 -2.01077 -68.4586 -391.774 145.674 -2.01077 145.674 -250.903 GPRESSURE: 41216500 -176.102 -118.563 38.6368 -10.0146 -156.42 111.412 -128.959 125.51 -354.304 PRESSAVG: 41216500 -2.77653 38.3957 -61.7656 38.3957 36.8136 -27.077 -61.7656 -27.077 12.0385 GPRESSAVG: 41216500 -1.8497 38.7821 -61.2923 38.0833 37.1131 -27.2533 -60.5602 -28.0241 10.9507 TIMING: 41216500 CPU: 23442.2, 0.0092557/step Wall: 23442.2, 0.0092557/step, 22.5826 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41216500 1866.1641 10605.1523 6864.6607 91.3106 -81534.4227 717.6465 0.0000 0.0000 24236.1397 -37153.3487 307.9960 -61389.4884 -36967.4593 309.2359 -243.0138 -228.9422 351645.7723 15.3585 15.4047 LDB: ============= START OF LOAD BALANCING ============== 23448.4 LDB: ============== END OF LOAD BALANCING =============== 23448.4 LDB: =============== DONE WITH MIGRATION ================ 23448.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23448.8 LDB: Largest compute 1316 load 0.041664 is 12.7% of average load 0.328899 LDB: Average compute 0.011217 is 3.4% of average load 0.328899 LDB: TIME 23448.8 LOAD: AVG 0.328899 MAX 0.357136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23448.8 LOAD: AVG 0.328899 MAX 0.357136 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23448.8 LOAD: AVG 0.328899 MAX 0.345385 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23448.8 LDB: =============== DONE WITH MIGRATION ================ 23448.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41217000 -0.812508 -189.362 -270.369 -189.362 -184.784 90.8298 -270.369 90.8298 -1186 GPRESSURE: 41217000 -143.19 -115.923 -256.367 -79.2683 -134.179 169.499 -202.429 147.393 -1048.63 PRESSAVG: 41217000 -29.4373 -27.6108 -15.6896 -27.6108 63.9284 -32.5861 -15.6896 -32.5861 2.83684 GPRESSAVG: 41217000 -30.4119 -26.3857 -18.106 -28.3039 62.8256 -30.9883 -13.6981 -33.5287 3.15799 TIMING: 41217000 CPU: 23446.9, 0.00931615/step Wall: 23446.9, 0.00931615/step, 22.7288 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41217000 1933.2283 10516.0668 6851.0225 94.9872 -81425.7429 507.0784 0.0000 0.0000 24438.3437 -37085.0162 310.5657 -61523.3598 -36899.1104 310.6692 -457.1980 -441.9981 351464.3590 12.4427 11.8572 PRESSURE: 41217500 -137.52 -266.189 -98.5023 -266.189 102.892 27.1941 -98.5023 27.1941 -453.628 GPRESSURE: 41217500 -104.04 -178.998 -197.812 -69.9796 45.1703 127.631 -39.2788 -72.0071 -392.914 PRESSAVG: 41217500 -60.296 4.24789 -28.9855 4.24789 31.0905 -11.8857 -28.9855 -11.8857 -18.2593 GPRESSAVG: 41217500 -59.7259 3.31935 -27.9014 5.37426 31.9272 -11.8836 -30.9175 -11.8331 -18.6398 TIMING: 41217500 CPU: 23451.5, 0.00925314/step Wall: 23451.5, 0.00925315/step, 22.5738 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41217500 1913.7789 10511.3233 6804.4816 90.8948 -81521.7713 685.3556 0.0000 0.0000 24638.4914 -36877.4457 313.1092 -61515.9371 -36701.1646 310.1562 -162.7518 -150.5944 351058.5079 -15.8216 -15.4795 PRESSURE: 41218000 -209.722 -0.624892 -28.6268 -0.624892 -583.722 279.773 -28.6268 279.773 461.969 GPRESSURE: 41218000 -228.867 153.888 -75.7637 85.6751 -431.821 267.789 49.1055 322.708 395.329 PRESSAVG: 41218000 4.84862 -38.9711 6.4661 -38.9711 -25.1224 -13.2679 6.4661 -13.2679 -11.8958 GPRESSAVG: 41218000 4.83679 -39.9929 5.92662 -38.5269 -26.4708 -14.5538 4.10361 -13.3762 -10.9961 TIMING: 41218000 CPU: 23456.1, 0.00924494/step Wall: 23456.1, 0.00924494/step, 22.5525 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41218000 1932.4397 10512.2467 6844.8888 91.2127 -81466.8617 694.4673 0.0000 0.0000 24363.0172 -37028.5893 309.6084 -61391.6065 -36850.4409 310.7915 -110.4914 -88.4529 351362.0020 -10.7232 -10.8767 PRESSURE: 41218500 -286.049 -121.102 176.157 -121.102 -67.7412 146.128 176.157 146.128 -45.4112 GPRESSURE: 41218500 -167.075 -183.718 162.472 -262.485 -271.722 138.273 77.8956 153.394 25.5549 PRESSAVG: 41218500 -58.8975 24.9727 -23.4003 24.9727 25.7005 76.1499 -23.4003 76.1499 -8.41437 GPRESSAVG: 41218500 -58.3152 28.2283 -21.883 23.3621 27.6356 76.2926 -19.9137 74.7302 -7.98773 TIMING: 41218500 CPU: 23460.8, 0.00929232/step Wall: 23460.8, 0.00929232/step, 22.6668 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41218500 1920.2005 10362.4512 6844.0766 84.2480 -81118.0608 348.6295 0.0000 0.0000 24468.9059 -37089.5490 310.9540 -61558.4549 -36903.0218 309.6889 -133.0672 -137.7474 350818.9862 -13.8704 -12.8891 LDB: ============= START OF LOAD BALANCING ============== 23463.2 LDB: ============== END OF LOAD BALANCING =============== 23463.2 LDB: =============== DONE WITH MIGRATION ================ 23463.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23463.6 LDB: Largest compute 3084 load 0.040555 is 12.3% of average load 0.328897 LDB: Average compute 0.011222 is 3.4% of average load 0.328897 LDB: TIME 23463.6 LOAD: AVG 0.328897 MAX 0.357725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23463.6 LOAD: AVG 0.328897 MAX 0.357725 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23463.6 LOAD: AVG 0.328897 MAX 0.346739 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23463.6 LDB: =============== DONE WITH MIGRATION ================ 23463.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41219000 41.1256 49.0904 191.463 49.0904 212.058 93.2516 191.463 93.2516 -204.634 GPRESSURE: 41219000 -44.3206 -31.3777 221.488 194.97 284.533 118.677 305.113 56.4927 -126.342 PRESSAVG: 41219000 9.15486 0.862725 -33.978 0.862725 55.3015 12.0041 -33.978 12.0041 3.11024 GPRESSAVG: 41219000 9.05685 0.185642 -36.6142 1.36494 54.5009 11.9732 -32.6852 12.8487 4.17383 TIMING: 41219000 CPU: 23465.4, 0.00928398/step Wall: 23465.4, 0.00928398/step, 22.6452 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41219000 1920.9837 10541.3422 6848.2061 99.9906 -81514.1836 754.2093 0.0000 0.0000 24441.9343 -36907.5174 310.6113 -61349.4517 -36728.5821 310.7459 16.1833 37.9568 350465.2908 22.5222 22.5772 PRESSURE: 41219500 -188.365 -93.781 62.4624 -93.781 -327.32 -78.5689 62.4624 -78.5689 -220.544 GPRESSURE: 41219500 -276.799 -124.414 118.707 -103.891 -256.149 -165.59 -78.4702 -118.283 -130.344 PRESSAVG: 41219500 -11.9051 20.7295 16.2505 20.7295 18.2056 -43.9494 16.2505 -43.9494 1.91248 GPRESSAVG: 41219500 -13.3571 20.6343 15.9898 17.6851 18.9481 -44.1623 15.7767 -45.7516 3.09217 TIMING: 41219500 CPU: 23470, 0.00919829/step Wall: 23470, 0.00919829/step, 22.4349 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41219500 1924.1238 10493.5914 6851.1739 90.1943 -81532.0229 801.8377 0.0000 0.0000 24552.0238 -36819.0781 312.0103 -61371.1019 -36638.3945 311.3542 -245.4100 -221.0975 351175.5232 2.7377 2.8944 WRITING COORDINATES TO DCD FILE AT STEP 41220000 WRITING COORDINATES TO RESTART FILE AT STEP 41220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41220000 258.873 -149.32 -112.999 -149.32 391.489 200.528 -112.999 200.528 123.713 GPRESSURE: 41220000 179.742 -419.304 -243.656 -4.79635 488.572 58.9207 -80.4771 62.2534 148.645 PRESSAVG: 41220000 -67.3251 35.8618 -60.675 35.8618 71.82 50.4074 -60.675 50.4074 12.0098 GPRESSAVG: 41220000 -66.82 36.5343 -59.691 34.337 73.6536 49.1745 -59.6913 50.4632 11.0296 TIMING: 41220000 CPU: 23474.6, 0.00921768/step Wall: 23474.6, 0.00921768/step, 22.4809 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41220000 1898.8291 10511.0167 6826.1855 100.4163 -81512.0267 717.5886 0.0000 0.0000 24508.8987 -36949.0918 311.4623 -61457.9905 -36778.9739 311.5258 258.0247 272.3197 350224.1609 5.5016 5.9544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41220000 LDB: ============= START OF LOAD BALANCING ============== 23478 LDB: ============== END OF LOAD BALANCING =============== 23478 LDB: =============== DONE WITH MIGRATION ================ 23478 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23478.4 LDB: Largest compute 1084 load 0.041904 is 12.7% of average load 0.329057 LDB: Average compute 0.011193 is 3.4% of average load 0.329057 LDB: TIME 23478.4 LOAD: AVG 0.329057 MAX 0.352623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23478.4 LOAD: AVG 0.329057 MAX 0.352623 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23478.4 LOAD: AVG 0.329057 MAX 0.346932 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23478.4 LDB: =============== DONE WITH MIGRATION ================ 23478.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41220500 749.17 -386.198 -11.8953 -386.198 583.572 97.0714 -11.8953 97.0714 90.2091 GPRESSURE: 41220500 755.418 -556.648 -0.840104 -262.809 487.351 -59.3944 28.6978 73.0605 175.87 PRESSAVG: 41220500 -35.4027 19.5324 -49.1441 19.5324 -20.884 56.1642 -49.1441 56.1642 -21.1409 GPRESSAVG: 41220500 -35.1026 17.1701 -49.822 19.3737 -22.2315 53.1956 -48.5073 56.5413 -19.8391 TIMING: 41220500 CPU: 23479.3, 0.00927855/step Wall: 23479.3, 0.00927855/step, 22.6281 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41220500 1950.3540 10291.4253 6843.1790 109.9813 -81862.6244 1003.5940 0.0000 0.0000 24392.7486 -37271.3421 309.9862 -61664.0907 -37094.5749 310.0846 474.3170 472.8797 349811.6622 -25.8092 -25.7244 PRESSURE: 41221000 386.749 165 13.4257 165 706.015 372.35 13.4257 372.35 368.751 GPRESSURE: 41221000 417.332 141.436 -13.6326 237.368 748.946 355.66 -155.222 400.683 406.782 PRESSAVG: 41221000 39.8246 -15.3266 -0.459698 -15.3266 10.5057 -43.4635 -0.459698 -43.4635 -19.7876 GPRESSAVG: 41221000 40.3088 -17.9107 -1.78222 -14.8439 11.222 -44.1148 -0.467066 -42.9042 -20.8258 TIMING: 41221000 CPU: 23483.9, 0.00926536/step Wall: 23483.9, 0.00926536/step, 22.5946 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41221000 1828.8364 10355.5533 6815.3006 96.2236 -81785.1237 1049.9039 0.0000 0.0000 24300.8590 -37338.4468 308.8185 -61639.3058 -37174.8954 308.5736 487.1717 524.3533 349597.2547 10.1809 10.2350 PRESSURE: 41221500 354.89 -403.623 79.4216 -403.623 357.968 192.487 79.4216 192.487 334.103 GPRESSURE: 41221500 379.583 -311.607 -0.011004 -416.201 354.809 122.366 84.4707 119.55 303.16 PRESSAVG: 41221500 1.04854 -63.4005 57.2579 -63.4005 9.87537 -32.4532 57.2579 -32.4532 0.102091 GPRESSAVG: 41221500 -1.077 -63.3675 58.7775 -65.3313 9.8584 -31.3994 55.7196 -32.8451 0.341572 TIMING: 41221500 CPU: 23488.5, 0.00929503/step Wall: 23488.5, 0.00929503/step, 22.6657 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41221500 1880.4375 10482.8938 6806.8111 88.8689 -81700.7102 791.5354 0.0000 0.0000 24434.5588 -37215.6047 310.5176 -61650.1635 -37045.5211 309.2332 348.9873 345.8506 349831.1749 3.6753 3.0410 LDB: ============= START OF LOAD BALANCING ============== 23492.9 LDB: ============== END OF LOAD BALANCING =============== 23492.9 LDB: =============== DONE WITH MIGRATION ================ 23492.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23493.2 LDB: Largest compute 798 load 0.042581 is 12.9% of average load 0.329049 LDB: Average compute 0.011256 is 3.4% of average load 0.329049 LDB: TIME 23493.2 LOAD: AVG 0.329049 MAX 0.364384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23493.2 LOAD: AVG 0.329049 MAX 0.364384 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23493.2 LOAD: AVG 0.329049 MAX 0.346616 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23493.2 LDB: =============== DONE WITH MIGRATION ================ 23493.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41222000 -9.60104 -51.4766 -328.829 -51.4766 504.818 174.61 -328.829 174.61 304.934 GPRESSURE: 41222000 -108.67 59.1001 -292.092 134.065 645.569 117.389 -198.433 103.81 373.819 PRESSAVG: 41222000 -20.0078 -14.032 -16.4195 -14.032 15.8358 -39.1353 -16.4195 -39.1353 10.2459 GPRESSAVG: 41222000 -21.8727 -15.4711 -16.7144 -12.3771 14.5239 -39.5557 -15.7394 -38.4986 11.8571 TIMING: 41222000 CPU: 23493.2, 0.0093111/step Wall: 23493.2, 0.00931109/step, 22.7036 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41222000 1876.9693 10501.4695 6897.9459 86.1887 -81627.3180 791.4474 0.0000 0.0000 24589.9514 -36883.3459 312.4923 -61473.2973 -36716.4668 311.1441 266.7168 303.5725 349147.3143 2.0247 1.5028 PRESSURE: 41222500 32.7563 26.4697 238.737 26.4697 386.849 61.705 238.737 61.705 98.8117 GPRESSURE: 41222500 29.1907 4.67691 264.091 82.5876 327.844 127.875 367.648 -3.84141 219.175 PRESSAVG: 41222500 11.9888 32.4093 -5.01615 32.4093 -68.7593 58.6338 -5.01615 58.6338 0.479286 GPRESSAVG: 41222500 13.7373 33.4325 -4.25913 31.563 -68.9015 57.8597 -6.69454 56.2295 -2.02231 TIMING: 41222500 CPU: 23497.9, 0.00933368/step Wall: 23497.9, 0.00933368/step, 22.7573 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41222500 1930.4673 10487.0122 6875.9696 79.4253 -81567.8177 734.9785 0.0000 0.0000 24355.6988 -37104.2660 309.5154 -61459.9648 -36920.7200 310.5278 172.8058 192.0698 350778.1896 -18.7637 -19.0622 PRESSURE: 41223000 41.262 30.5668 -316.445 30.5668 -219.812 78.742 -316.445 78.742 -189.532 GPRESSURE: 41223000 -24.2859 -41.8804 -267.8 76.9649 -224.943 -11.9504 -563.732 195.246 -62.2028 PRESSAVG: 41223000 27.3857 -19.3478 -52.5282 -19.3478 12.2083 -0.425265 -52.5282 -0.425265 -1.41834 GPRESSAVG: 41223000 25.3429 -25.2925 -53.0536 -16.1824 16.2744 -0.964167 -50.6194 0.749719 -1.6837 TIMING: 41223000 CPU: 23502.5, 0.00926828/step Wall: 23502.5, 0.00926828/step, 22.5966 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41223000 1939.5157 10454.8203 6886.1691 105.7006 -81284.6235 585.3215 0.0000 0.0000 24411.1905 -36901.9059 310.2206 -61313.0964 -36730.0584 310.8883 -122.6941 -103.8105 351173.6164 12.7252 13.3112 LDB: ============= START OF LOAD BALANCING ============== 23507.7 LDB: ============== END OF LOAD BALANCING =============== 23507.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23507.7 LDB: ============= START OF LOAD BALANCING ============== 23508.1 LDB: Largest compute 1084 load 0.041846 is 12.8% of average load 0.328129 LDB: Average compute 0.011231 is 3.4% of average load 0.328129 LDB: TIME 23508.1 LOAD: AVG 0.328129 MAX 0.351872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23508.1 LOAD: AVG 0.328129 MAX 0.351872 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23508.1 LOAD: AVG 0.328129 MAX 0.345891 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23508.1 LDB: =============== DONE WITH MIGRATION ================ 23508.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41223500 -317.922 -298.028 44.3341 -298.028 -122.813 282.193 44.3341 282.193 -233.83 GPRESSURE: 41223500 -239.626 -211.88 35.2599 -205.503 -92.7926 163.272 -62.692 300.698 -251.418 PRESSAVG: 41223500 -59.6769 -41.2941 27.8541 -41.2941 82.9802 -37.5435 27.8541 -37.5435 -29.8721 GPRESSAVG: 41223500 -58.0167 -36.9697 28.979 -42.0408 81.334 -38.8535 28.2154 -38.4045 -28.4286 TIMING: 41223500 CPU: 23507.1, 0.00926263/step Wall: 23507.1, 0.00926263/step, 22.5815 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41223500 1879.8429 10367.7343 6850.6402 89.1699 -81220.8524 487.2213 0.0000 0.0000 24357.4494 -37188.7944 309.5376 -61546.2438 -37017.8045 310.2049 -224.8549 -194.6121 350571.7302 -2.1896 -1.7038 PRESSURE: 41224000 499.079 -106.532 -144.669 -106.532 -69.241 -205.911 -144.669 -205.911 -113.197 GPRESSURE: 41224000 349.16 -74.494 -150.441 -182.474 21.8781 -254.253 -118.496 -199.468 -21.3427 PRESSAVG: 41224000 -38.3491 -30.2803 -43.7554 -30.2803 -20.3653 -11.2499 -43.7554 -11.2499 -6.18687 GPRESSAVG: 41224000 -39.3177 -30.675 -44.1307 -28.3729 -20.7794 -10.6259 -42.9366 -10.1402 -5.3929 TIMING: 41224000 CPU: 23511.7, 0.00923429/step Wall: 23511.7, 0.00923429/step, 22.5111 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41224000 1905.2606 10573.7962 6871.5650 92.6273 -81559.6713 559.8732 0.0000 0.0000 24270.4002 -37286.1488 308.4314 -61556.5490 -37112.4811 309.1666 105.5471 116.5651 349922.0483 -21.6337 -21.8300 PRESSURE: 41224500 532.181 24.288 200.33 24.288 -625.523 112.206 200.33 112.206 -499.473 GPRESSURE: 41224500 461.307 82.8323 182.466 -129.587 -625.905 169.14 255.198 236.622 -341.162 PRESSAVG: 41224500 -5.12673 -15.2241 -76.131 -15.2241 -0.621206 5.24876 -76.131 5.24876 21.435 GPRESSAVG: 41224500 -6.76362 -15.2291 -77.129 -13.8368 -2.50601 4.69546 -76.0395 6.11343 22.062 TIMING: 41224500 CPU: 23516.4, 0.00927174/step Wall: 23516.4, 0.00927174/step, 22.6012 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41224500 1916.2286 10486.5257 6878.3612 83.6438 -81574.7235 643.9923 0.0000 0.0000 24334.6930 -37231.2791 309.2484 -61565.9720 -37047.0016 309.6921 -197.6048 -168.5866 349980.6915 5.2290 4.2641 LDB: ============= START OF LOAD BALANCING ============== 23522.5 LDB: ============== END OF LOAD BALANCING =============== 23522.5 LDB: =============== DONE WITH MIGRATION ================ 23522.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23522.9 LDB: Largest compute 1084 load 0.042503 is 12.9% of average load 0.329528 LDB: Average compute 0.011198 is 3.4% of average load 0.329528 LDB: TIME 23522.9 LOAD: AVG 0.329528 MAX 0.354131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23522.9 LOAD: AVG 0.329528 MAX 0.354131 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23522.9 LOAD: AVG 0.329528 MAX 0.347395 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23522.9 LDB: =============== DONE WITH MIGRATION ================ 23522.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41225000 WRITING COORDINATES TO RESTART FILE AT STEP 41225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41225000 -583.342 266.525 -366.53 266.525 446.133 -268.838 -366.53 -268.838 465.663 GPRESSURE: 41225000 -451.612 152.267 -270.32 67.8151 419.083 -203.975 -209.614 -224.717 388.006 PRESSAVG: 41225000 -6.85939 28.1015 -28.63 28.1015 63.6214 -32.8391 -28.63 -32.8391 11.3142 GPRESSAVG: 41225000 -5.69329 26.799 -29.1751 26.76 62.8286 -33.9202 -28.5815 -31.4549 12.1721 TIMING: 41225000 CPU: 23521, 0.0093099/step Wall: 23521, 0.0093099/step, 22.6929 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41225000 1911.2345 10501.7530 6913.9361 104.4176 -81492.9609 800.4975 0.0000 0.0000 24598.7424 -36662.3798 312.6040 -61261.1222 -36490.5983 311.3142 109.4843 118.4922 350255.4762 22.6921 23.1025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41225000 PRESSURE: 41225500 77.8454 110.342 220.934 110.342 140.86 36.9922 220.934 36.9922 128.67 GPRESSURE: 41225500 10.3677 180.142 44.2545 -14.0292 216.179 -58.3707 276.872 -74.902 118.177 PRESSAVG: 41225500 -37.6897 21.4958 -25.6362 21.4958 13.1452 4.65022 -25.6362 4.65022 -9.97256 GPRESSAVG: 41225500 -38.1418 21.7093 -25.9786 21.5187 14.0646 5.51107 -26.5118 3.19389 -10.1839 TIMING: 41225500 CPU: 23525.6, 0.00920616/step Wall: 23525.6, 0.00920616/step, 22.4387 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41225500 1907.3261 10475.6472 6914.8198 82.2700 -81329.1058 592.0110 0.0000 0.0000 24480.5043 -36876.5274 311.1014 -61357.0317 -36693.1084 311.5122 115.7919 114.9080 349811.8506 -11.5057 -11.4204 PRESSURE: 41226000 -93.8921 -273.327 50.778 -273.327 938.335 24.5848 50.778 24.5848 -268.936 GPRESSURE: 41226000 -87.152 -370.204 91.3455 -112.199 894.644 64.192 87.7189 99.178 -132.022 PRESSAVG: 41226000 -11.9436 15.7147 9.69926 15.7147 18.8771 6.744 9.69926 6.744 -26.6281 GPRESSAVG: 41226000 -10.7871 14.5332 8.78249 17.7491 17.7809 5.89233 8.37553 8.13414 -27.3188 TIMING: 41226000 CPU: 23530.3, 0.0092312/step Wall: 23530.3, 0.0092312/step, 22.4985 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41226000 1890.3454 10414.4453 6884.5912 81.7168 -81567.3813 829.6766 0.0000 0.0000 24401.6763 -37064.9298 310.0997 -61466.6061 -36890.4147 311.1054 191.8356 225.1566 351221.8423 -6.5649 -6.7750 PRESSURE: 41226500 228.283 124.367 -165.884 124.367 9.9958 -13.0404 -165.884 -13.0404 98.0849 GPRESSURE: 41226500 349.361 53.8437 -108.117 -86.1796 48.7047 52.1489 -280.659 -34.6565 45.5567 PRESSAVG: 41226500 3.09717 32.3683 -23.7175 32.3683 -29.6759 -25.822 -23.7175 -25.822 -3.07479 GPRESSAVG: 41226500 0.435594 31.8383 -22.1125 32.1217 -29.453 -24.0596 -24.7179 -26.9413 -4.01247 TIMING: 41226500 CPU: 23534.9, 0.00922625/step Wall: 23534.9, 0.00922625/step, 22.4851 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41226500 1913.1284 10398.3740 6886.4315 87.1800 -81498.5656 730.2645 0.0000 0.0000 24636.2575 -36846.9297 313.0808 -61483.1872 -36656.0336 310.4146 112.1213 147.8742 350448.6499 -9.8845 -11.0100 LDB: ============= START OF LOAD BALANCING ============== 23537.3 LDB: ============== END OF LOAD BALANCING =============== 23537.3 LDB: =============== DONE WITH MIGRATION ================ 23537.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23537.7 LDB: Largest compute 454 load 0.041587 is 12.6% of average load 0.328756 LDB: Average compute 0.011250 is 3.4% of average load 0.328756 LDB: TIME 23537.7 LOAD: AVG 0.328756 MAX 0.357749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23537.7 LOAD: AVG 0.328756 MAX 0.357749 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23537.7 LOAD: AVG 0.328756 MAX 0.34663 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23537.7 LDB: =============== DONE WITH MIGRATION ================ 23537.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41227000 130.203 -53.6967 54.7591 -53.6967 702.501 -184.592 54.7591 -184.592 -16.9877 GPRESSURE: 41227000 154.826 -91.0659 63.6609 -218.055 690.537 -345.364 167.198 -80.4841 -30.1476 PRESSAVG: 41227000 86.6788 3.30874 -4.85518 3.30874 -19.5793 -58.3306 -4.85518 -58.3306 8.0612 GPRESSAVG: 41227000 89.2933 5.37836 -3.78179 3.98014 -19.9501 -58.9279 -5.56364 -56.8614 7.36471 TIMING: 41227000 CPU: 23539.5, 0.00927539/step Wall: 23539.5, 0.00927539/step, 22.6036 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41227000 1891.4273 10410.3372 6900.1671 79.2417 -81283.9730 592.3292 0.0000 0.0000 24335.5673 -37074.9032 309.2596 -61410.4706 -36901.6036 311.6241 271.9053 271.7384 350210.5071 25.0536 25.5693 PRESSURE: 41227500 -618.33 -200.933 95.5372 -200.933 -194.889 119.028 95.5372 119.028 -301.986 GPRESSURE: 41227500 -696.036 -38.3849 101.677 -373.153 -7.88823 95.3904 35.3322 -4.5538 -334.976 PRESSAVG: 41227500 27.6954 -52.0881 -14.0028 -52.0881 -30.2143 -9.17419 -14.0028 -9.17419 14.2747 GPRESSAVG: 41227500 25.9066 -52.4172 -12.4017 -50.6708 -27.7502 -8.68398 -14.8213 -11.5357 15.6531 TIMING: 41227500 CPU: 23544.1, 0.0092326/step Wall: 23544.1, 0.0092326/step, 22.498 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41227500 1891.1801 10437.3889 6833.0869 85.6581 -81638.2317 666.1904 0.0000 0.0000 24400.3857 -37324.3416 310.0833 -61724.7273 -37154.7841 309.2510 -371.7349 -346.3001 349541.9040 3.9186 4.6032 PRESSURE: 41228000 -569.413 332.995 85.4537 332.995 -339.025 -117.449 85.4537 -117.449 -196.001 GPRESSURE: 41228000 -447.52 396.709 50.8167 144.09 -373.515 -148.184 13.9135 -73.4752 -275.774 PRESSAVG: 41228000 -38.9361 -25.056 18.6518 -25.056 -21.4467 -31.1641 18.6518 -31.1641 -8.07025 GPRESSAVG: 41228000 -37.698 -26.21 15.8245 -23.5717 -22.8036 -32.4574 19.8666 -31.1939 -8.72638 TIMING: 41228000 CPU: 23548.8, 0.00926973/step Wall: 23548.8, 0.00926973/step, 22.5872 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41228000 1920.0009 10407.2671 6816.7577 84.9424 -81438.0808 399.0623 0.0000 0.0000 24416.4054 -37393.6449 310.2869 -61810.0503 -37216.3044 308.9863 -368.1464 -365.6027 349901.2265 -22.8177 -23.0760 LDB: ============= START OF LOAD BALANCING ============== 23552.2 LDB: ============== END OF LOAD BALANCING =============== 23552.2 LDB: =============== DONE WITH MIGRATION ================ 23552.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23552.5 LDB: Largest compute 3084 load 0.043478 is 13.2% of average load 0.329128 LDB: Average compute 0.011251 is 3.4% of average load 0.329128 LDB: TIME 23552.5 LOAD: AVG 0.329128 MAX 0.349341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23552.5 LOAD: AVG 0.329128 MAX 0.349341 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23552.5 LOAD: AVG 0.329128 MAX 0.346615 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23552.5 LDB: =============== DONE WITH MIGRATION ================ 23552.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41228500 144.763 -108.813 -146.716 -108.813 -23.9755 103.212 -146.716 103.212 335.91 GPRESSURE: 41228500 160.131 -243.5 -1.22571 -155.393 35.0169 119.373 -354.416 122.849 367.186 PRESSAVG: 41228500 34.6942 -16.4305 -20.4163 -16.4305 -20.6528 10.4066 -20.4163 10.4066 19.8655 GPRESSAVG: 41228500 35.9577 -16.7322 -18.6924 -14.4158 -19.6262 13.9962 -19.6353 9.35341 19.9028 TIMING: 41228500 CPU: 23553.4, 0.00932433/step Wall: 23553.4, 0.00932433/step, 22.719 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41228500 1919.2862 10441.6200 6781.0052 90.4908 -81814.2196 686.8839 0.0000 0.0000 24353.1949 -37541.7385 309.4836 -61894.9335 -37369.5723 310.0517 152.2325 187.4448 347563.6829 11.3023 12.0781 PRESSURE: 41229000 -323.549 360.082 234.604 360.082 -675.639 -255.23 234.604 -255.23 -273.062 GPRESSURE: 41229000 -415.534 267.915 255.897 423.879 -599.957 -301.644 21.8968 -425.582 -241.946 PRESSAVG: 41229000 5.09035 -12.9071 9.35026 -12.9071 -17.72 -28.5256 9.35026 -28.5256 -14.5314 GPRESSAVG: 41229000 6.02769 -14.6819 10.5801 -14.0422 -17.4514 -30.2151 9.99458 -27.0528 -15.6569 TIMING: 41229000 CPU: 23558.1, 0.00928299/step Wall: 23558.1, 0.00928299/step, 22.617 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41229000 1909.1709 10438.5071 6857.3776 87.6035 -81463.5638 436.6790 0.0000 0.0000 24284.9304 -37449.2953 308.6161 -61734.2257 -37275.2862 309.0190 -424.0834 -419.1456 349681.6805 -9.0537 -9.0269 PRESSURE: 41229500 -197.666 -346.417 -224.886 -346.417 301.228 -135.23 -224.886 -135.23 58.1945 GPRESSURE: 41229500 -105.351 -396.713 -150.21 -129.857 166.71 -136.397 -163.015 30.8248 169.906 PRESSAVG: 41229500 -3.88727 -23.0045 5.63233 -23.0045 15.3237 8.86569 5.63233 8.86569 8.83163 GPRESSAVG: 41229500 -3.37834 -22.8434 5.23262 -21.7734 15.3498 8.28172 4.01044 7.05559 9.66016 TIMING: 41229500 CPU: 23562.7, 0.00928897/step Wall: 23562.7, 0.00928897/step, 22.6303 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41229500 1925.3698 10294.2855 6870.2202 109.3823 -81390.9209 654.0335 0.0000 0.0000 24373.7064 -37163.9232 309.7442 -61537.6295 -36984.3956 309.9740 53.9189 77.0884 349473.7107 6.7560 7.2105 LDB: ============= START OF LOAD BALANCING ============== 23567 LDB: ============== END OF LOAD BALANCING =============== 23567 LDB: =============== DONE WITH MIGRATION ================ 23567 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23567.4 LDB: Largest compute 1084 load 0.042244 is 12.8% of average load 0.328978 LDB: Average compute 0.011248 is 3.4% of average load 0.328978 LDB: TIME 23567.4 LOAD: AVG 0.328978 MAX 0.351744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23567.4 LOAD: AVG 0.328978 MAX 0.351744 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23567.4 LOAD: AVG 0.328978 MAX 0.346439 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23567.4 LDB: =============== DONE WITH MIGRATION ================ 23567.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41230000 -80.9915 499.876 125.567 499.876 37.8628 96.9944 125.567 96.9944 -605.442 GPRESSURE: 41230000 -51.345 432.047 228.939 245.327 80.1032 -71.1138 -8.42753 190.979 -562.174 PRESSAVG: 41230000 -41.6849 -24.8415 19.1438 -24.8415 43.8607 9.5905 19.1438 9.5905 3.64653 GPRESSAVG: 41230000 -42.2278 -25.7558 18.4376 -26.3927 42.8994 10.8037 20.16 8.21468 4.02163 TIMING: 41230000 CPU: 23567.3, 0.0092836/step Wall: 23567.3, 0.0092836/step, 22.6159 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41230000 1903.3433 10425.9610 6863.9623 86.6576 -81361.0058 476.1016 0.0000 0.0000 24536.7582 -37068.2219 311.8163 -61604.9801 -36890.9997 310.0669 -216.1903 -177.8054 349457.0536 1.9408 1.5644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41230000 WRITING COORDINATES TO DCD FILE AT STEP 41230000 WRITING COORDINATES TO RESTART FILE AT STEP 41230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41230500 196.291 -322.958 -195.863 -322.958 432.88 251.149 -195.863 251.149 490.142 GPRESSURE: 41230500 223.875 -235.654 -214.363 -125.803 345.743 175.742 -113.459 353.89 641.686 PRESSAVG: 41230500 50.5145 27.7814 20.53 27.7814 -55.8017 -12.0375 20.53 -12.0375 -19.1575 GPRESSAVG: 41230500 51.4048 24.6256 19.0586 29.9119 -55.5234 -11.8024 20.7167 -12.7104 -20.2957 TIMING: 41230500 CPU: 23572, 0.00923431/step Wall: 23572, 0.00923432/step, 22.4945 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41230500 1886.5219 10588.7145 6895.0311 86.3571 -81477.2443 623.9109 0.0000 0.0000 24327.4796 -37069.2293 309.1568 -61396.7089 -36891.0733 310.1046 373.1044 403.7679 349878.6106 -8.1482 -8.1381 PRESSURE: 41231000 102.713 8.45926 -245.987 8.45926 -2.52891 244.181 -245.987 244.181 -63.0929 GPRESSURE: 41231000 -54.3866 126.368 -91.7914 -29.9365 153.308 231.393 -30.8563 156.092 -63.1992 PRESSAVG: 41231000 -31.3981 48.0862 -11.095 48.0862 4.56482 72.6209 -11.095 72.6209 3.55825 GPRESSAVG: 41231000 -32.1916 48.378 -9.68195 46.7432 4.63286 72.8255 -11.9882 71.4263 4.00602 TIMING: 41231000 CPU: 23576.6, 0.00926755/step Wall: 23576.6, 0.00926755/step, 22.5742 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41231000 1878.1289 10498.2885 6870.2017 89.6038 -81627.1044 619.4976 0.0000 0.0000 24126.8551 -37544.5289 306.6072 -61671.3840 -37373.2806 309.1210 12.3636 11.9075 349652.3638 -7.7583 -7.8509 LDB: ============= START OF LOAD BALANCING ============== 23581.8 LDB: ============== END OF LOAD BALANCING =============== 23581.8 LDB: =============== DONE WITH MIGRATION ================ 23581.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23582.2 LDB: Largest compute 3084 load 0.042815 is 13.0% of average load 0.329668 LDB: Average compute 0.011238 is 3.4% of average load 0.329668 LDB: TIME 23582.2 LOAD: AVG 0.329668 MAX 0.35999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23582.2 LOAD: AVG 0.329668 MAX 0.35999 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23582.2 LOAD: AVG 0.329668 MAX 0.347587 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23582.2 LDB: =============== DONE WITH MIGRATION ================ 23582.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41231500 -127.612 -183.604 -189.601 -183.604 -422.468 334.134 -189.601 334.134 -308.849 GPRESSURE: 41231500 -31.2239 -89.0985 20.5946 -175.855 -428.828 210.866 -210.413 281.571 -320.33 PRESSAVG: 41231500 -32.2636 -6.62697 13.0248 -6.62697 28.7675 19.7356 13.0248 19.7356 -4.54258 GPRESSAVG: 41231500 -31.0803 -6.25872 14.1385 -8.75482 28.9091 21.3746 11.189 18.7673 -4.99378 TIMING: 41231500 CPU: 23581.3, 0.00931637/step Wall: 23581.3, 0.00931637/step, 22.6918 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41231500 1927.2624 10323.7096 6833.5528 82.3845 -81672.3934 582.4026 0.0000 0.0000 24281.7096 -37641.3718 308.5751 -61923.0814 -37453.8307 307.3658 -286.3097 -260.1275 350383.3896 -2.6795 -2.3883 PRESSURE: 41232000 393.432 78.5106 -89.4192 78.5106 81.0598 196.99 -89.4192 196.99 -220.762 GPRESSURE: 41232000 313.278 171.677 -163.633 142.995 -2.55897 58.9303 -90.5323 147.663 -67.5149 PRESSAVG: 41232000 -17.1135 26.9881 1.67458 26.9881 43.5265 11.8313 1.67458 11.8313 7.66804 GPRESSAVG: 41232000 -18.5187 25.2613 1.7463 27.1012 44.9593 11.9505 4.64144 12.0947 6.47032 TIMING: 41232000 CPU: 23585.9, 0.00924053/step Wall: 23585.9, 0.00924053/step, 22.5058 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41232000 1849.7346 10349.2004 6852.9924 92.0825 -81714.2011 755.7045 0.0000 0.0000 24173.2308 -37641.2558 307.1966 -61814.4866 -37456.3014 307.9836 84.5768 81.0681 351151.8553 11.3604 10.9703 PRESSURE: 41232500 499.426 -693.246 438.285 -693.246 648.58 -85.2002 438.285 -85.2002 752.485 GPRESSURE: 41232500 610.914 -500.727 370.429 -528.766 597.178 -194.605 363.057 -72.6502 717.291 PRESSAVG: 41232500 3.63055 65.6803 -1.98863 65.6803 -7.18912 -6.27199 -1.98863 -6.27199 -3.92839 GPRESSAVG: 41232500 1.11359 68.2248 -3.06841 65.2649 -7.04297 -7.26401 -4.4947 -5.86109 -1.68057 TIMING: 41232500 CPU: 23590.5, 0.00925191/step Wall: 23590.5, 0.00925191/step, 22.5323 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41232500 1841.5172 10389.0972 6872.6134 83.4849 -81660.3517 749.8463 0.0000 0.0000 24257.7606 -37466.0321 308.2708 -61723.7927 -37289.4605 307.8748 633.4968 641.7943 349634.9304 -2.4957 -2.5367 LDB: ============= START OF LOAD BALANCING ============== 23596.7 LDB: ============== END OF LOAD BALANCING =============== 23596.7 LDB: =============== DONE WITH MIGRATION ================ 23596.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23597 LDB: Largest compute 1084 load 0.042881 is 13.0% of average load 0.329651 LDB: Average compute 0.011246 is 3.4% of average load 0.329651 LDB: TIME 23597 LOAD: AVG 0.329651 MAX 0.359574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23597 LOAD: AVG 0.329651 MAX 0.359574 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23597 LOAD: AVG 0.329651 MAX 0.345922 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23597 LDB: =============== DONE WITH MIGRATION ================ 23597 Info: useSync: 1 useProxySync: 0 PRESSURE: 41233000 -159.406 -396.552 -135.003 -396.552 -507.188 -56.6701 -135.003 -56.6701 -661.686 GPRESSURE: 41233000 -126.116 -334.353 -189.65 -115.723 -534.256 105.37 -141.543 -158.314 -559.281 PRESSAVG: 41233000 19.4959 7.10706 12.3036 7.10706 -19.2466 -100.429 12.3036 -100.429 25.4804 GPRESSAVG: 41233000 20.346 6.76611 11.359 8.12419 -17.6233 -101.883 11.3467 -101.72 24.4455 TIMING: 41233000 CPU: 23595.1, 0.00927782/step Wall: 23595.1, 0.00927782/step, 22.5941 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41233000 1920.5818 10509.3504 6845.6824 85.5461 -81315.2281 516.2817 0.0000 0.0000 24337.2297 -37100.5560 309.2807 -61437.7856 -36934.4392 309.6590 -442.7599 -406.5512 349371.8428 8.5766 9.0561 PRESSURE: 41233500 -228.372 -236.064 318.513 -236.064 -359.72 -91.2187 318.513 -91.2187 -477.591 GPRESSURE: 41233500 -240.289 -251.986 535.088 -234.116 -279.196 26.1166 373.857 -159.946 -481.154 PRESSAVG: 41233500 -33.9221 -31.9461 -21.3637 -31.9461 -1.71937 -6.63166 -21.3637 -6.63166 -2.1316 GPRESSAVG: 41233500 -34.3741 -32.2076 -22.525 -31.4324 -2.36062 -6.10575 -19.8204 -5.89865 -1.0189 TIMING: 41233500 CPU: 23599.8, 0.00928191/step Wall: 23599.8, 0.00928191/step, 22.6027 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41233500 1849.8423 10325.7955 6900.4056 92.3316 -81239.9928 383.6240 0.0000 0.0000 24324.0595 -37363.9343 309.1133 -61687.9938 -37178.2595 309.7921 -355.2275 -333.5462 350345.9620 -12.5910 -12.5845 PRESSURE: 41234000 26.1858 142.87 250.878 142.87 -255.288 202.501 250.878 202.501 -120.904 GPRESSURE: 41234000 61.0847 144.716 324.574 102.7 -232.155 215.088 231.555 361.512 -71.0177 PRESSAVG: 41234000 33.8252 32.7079 45.724 32.7079 -74.6159 -28.041 45.724 -28.041 19.4882 GPRESSAVG: 41234000 34.4208 32.1565 45.398 32.14 -74.9597 -26.4485 44.0789 -27.0738 19.9979 TIMING: 41234000 CPU: 23604.4, 0.00928631/step Wall: 23604.4, 0.00928631/step, 22.6122 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41234000 1943.2885 10331.6924 6903.4468 80.0853 -81359.1236 425.4971 0.0000 0.0000 24369.7216 -37305.3918 309.6936 -61675.1134 -37116.2116 308.8954 -116.6686 -80.6960 350587.4526 -7.1009 -6.8470 PRESSURE: 41234500 671.99 131.14 11.7647 131.14 169.585 -188.401 11.7647 -188.401 -361.592 GPRESSURE: 41234500 603.785 97.1259 -13.9543 75.3821 247.764 -0.144358 -92.1169 -242.546 -340.309 PRESSAVG: 41234500 44.6248 25.4735 10.5245 25.4735 4.24275 0.924411 10.5245 0.924411 -35.8733 GPRESSAVG: 41234500 44.7446 27.0513 9.77861 25.7762 4.80861 -1.13104 10.9094 1.69238 -34.9436 TIMING: 41234500 CPU: 23609.1, 0.00929005/step Wall: 23609.1, 0.00929005/step, 22.62 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41234500 1928.2360 10410.2644 6856.2834 86.7277 -81527.5424 577.9115 0.0000 0.0000 24574.4497 -37093.6698 312.2953 -61668.1195 -36924.7368 309.8073 159.9942 170.4131 348426.5979 4.3314 4.8699 LDB: ============= START OF LOAD BALANCING ============== 23611.5 LDB: ============== END OF LOAD BALANCING =============== 23611.5 LDB: =============== DONE WITH MIGRATION ================ 23611.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23611.9 LDB: Largest compute 1184 load 0.040560 is 12.3% of average load 0.329843 LDB: Average compute 0.011268 is 3.4% of average load 0.329843 LDB: TIME 23611.9 LOAD: AVG 0.329843 MAX 0.354653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23611.9 LOAD: AVG 0.329843 MAX 0.354653 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23611.9 LOAD: AVG 0.329843 MAX 0.347767 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23611.9 LDB: =============== DONE WITH MIGRATION ================ 23611.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41235000 111.422 433.687 -27.4312 433.687 716.833 398.541 -27.4312 398.541 235.624 GPRESSURE: 41235000 130.255 427.276 129.328 433.297 711.448 386.094 -52.5476 315.306 322.642 PRESSAVG: 41235000 57.7022 25.5423 13.5757 25.5423 -53.2036 -12.9751 13.5757 -12.9751 12.8357 GPRESSAVG: 41235000 57.7927 27.1038 16.0693 26.4608 -52.8147 -12.885 14.3239 -12.6896 13.0109 TIMING: 41235000 CPU: 23613.7, 0.0092966/step Wall: 23613.7, 0.0092966/step, 22.6346 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41235000 1867.9198 10458.6612 6846.0962 78.3460 -81586.1770 709.3000 0.0000 0.0000 24395.3230 -37230.5308 310.0189 -61625.8538 -37049.3346 310.5098 354.6265 388.1148 349190.9627 5.7781 5.9963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41235000 WRITING COORDINATES TO DCD FILE AT STEP 41235000 WRITING COORDINATES TO RESTART FILE AT STEP 41235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41235500 -412.453 201.226 294.223 201.226 -627.205 217.839 294.223 217.839 251.154 GPRESSURE: 41235500 -387.559 109.189 227.579 -0.450875 -599.48 158.315 207.821 350.654 299.323 PRESSAVG: 41235500 27.4224 0.479409 -3.4172 0.479408 14.1665 15.1876 -3.4172 15.1876 -0.137875 GPRESSAVG: 41235500 28.1695 -0.165417 -5.13083 -2.15523 15.5603 15.4878 -4.24299 15.7971 -1.41597 TIMING: 41235500 CPU: 23618.4, 0.00928174/step Wall: 23618.4, 0.00928174/step, 22.5972 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41235500 1929.0954 10567.6533 6854.6476 88.2853 -81405.7815 538.1320 0.0000 0.0000 24373.1817 -37054.7863 309.7376 -61427.9679 -36878.1275 310.2357 -262.8347 -229.2387 351335.6858 13.8170 14.1046 PRESSURE: 41236000 -143.257 -174.748 -123.822 -174.748 229.523 211.815 -123.822 211.815 322.816 GPRESSURE: 41236000 3.14393 -128.17 -160.706 -58.3505 283.797 184.081 -66.0656 241.408 221.653 PRESSAVG: 41236000 -35.6202 -22.1691 3.47107 -22.1691 -7.36218 -30.0661 3.47107 -30.0661 -15.898 GPRESSAVG: 41236000 -35.7419 -23.2253 3.71114 -18.571 -6.85533 -28.4828 1.63561 -27.2482 -14.7958 TIMING: 41236000 CPU: 23623, 0.009279/step Wall: 23623, 0.009279/step, 22.5892 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41236000 1879.8953 10448.3552 6822.4894 83.9113 -81603.5921 786.4223 0.0000 0.0000 24550.1392 -37032.3795 311.9864 -61582.5187 -36861.1750 310.3607 136.3609 169.5311 350987.9929 -19.6268 -19.1310 LDB: ============= START OF LOAD BALANCING ============== 23626.4 LDB: ============== END OF LOAD BALANCING =============== 23626.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23626.4 LDB: ============= START OF LOAD BALANCING ============== 23626.8 LDB: Largest compute 1084 load 0.042352 is 12.9% of average load 0.327237 LDB: Average compute 0.011197 is 3.4% of average load 0.327237 LDB: TIME 23626.8 LOAD: AVG 0.327237 MAX 0.351877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23626.8 LOAD: AVG 0.327237 MAX 0.351877 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23626.8 LOAD: AVG 0.327237 MAX 0.34496 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23626.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23626.8 PRESSURE: 41236500 -208.739 248.833 -281.004 248.833 -485.74 -480.796 -281.004 -480.796 -103.311 GPRESSURE: 41236500 -247.044 107.355 -83.5458 189.536 -464.912 -344.578 -215.303 -466.154 -75.7239 PRESSAVG: 41236500 13.6975 -39.0557 22.977 -39.0557 -26.3368 -20.8663 22.977 -20.8663 23.4604 GPRESSAVG: 41236500 13.367 -38.298 24.4178 -38.8381 -24.9561 -21.2832 26.8574 -22.5512 24.4072 TIMING: 41236500 CPU: 23627.6, 0.0092623/step Wall: 23627.6, 0.0092623/step, 22.5473 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41236500 1868.3710 10570.3270 6914.9668 95.2232 -81375.3503 661.2728 0.0000 0.0000 24229.9138 -37035.2757 307.9169 -61265.1895 -36852.7733 311.6341 -265.9298 -262.5600 351488.6099 3.6070 4.2727 PRESSURE: 41237000 309.663 182.576 -105.295 182.576 251.032 156.433 -105.295 156.433 599.874 GPRESSURE: 41237000 376.091 124.335 -114.646 82.8975 54.0823 213.497 -290.085 227.933 783.075 PRESSAVG: 41237000 13.9314 15.4327 70.1448 15.4327 -8.06412 -12.9702 70.1448 -12.9702 5.54757 GPRESSAVG: 41237000 14.7763 14.3723 70.082 15.5068 -7.87618 -11.4671 69.9888 -13.4703 7.15032 TIMING: 41237000 CPU: 23632.2, 0.00920801/step Wall: 23632.2, 0.00920801/step, 22.4138 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41237000 1901.3607 10480.0682 6830.2338 83.3649 -81689.3469 897.0135 0.0000 0.0000 24395.1973 -37102.1086 310.0173 -61497.3059 -36922.6147 309.6446 386.8565 404.4161 350727.8615 3.8049 4.6835 PRESSURE: 41237500 -171.905 -124.998 240.334 -124.998 311.696 -77.9347 240.334 -77.9347 -146.05 GPRESSURE: 41237500 -93.5243 109.528 350.192 -239.211 181.273 -52.3045 294.277 -121.109 -53.2029 PRESSAVG: 41237500 23.2993 -10.2286 -28.5328 -10.2286 -51.8928 59.2636 -28.5328 59.2636 -7.10842 GPRESSAVG: 41237500 22.5307 -7.71254 -27.9337 -9.09407 -52.1634 59.5288 -27.8674 59.7531 -6.26236 TIMING: 41237500 CPU: 23636.9, 0.00927102/step Wall: 23636.9, 0.00927102/step, 22.5659 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41237500 1907.3615 10317.4472 6896.0410 92.1364 -81393.4258 555.9986 0.0000 0.0000 24293.2330 -37331.2080 308.7216 -61624.4411 -37155.8161 309.6632 -2.0863 11.5152 350117.2962 -11.9006 -11.9650 LDB: ============= START OF LOAD BALANCING ============== 23641.2 LDB: ============== END OF LOAD BALANCING =============== 23641.2 LDB: =============== DONE WITH MIGRATION ================ 23641.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23641.6 LDB: Largest compute 3369 load 0.042477 is 12.8% of average load 0.330938 LDB: Average compute 0.011250 is 3.4% of average load 0.330938 LDB: TIME 23641.6 LOAD: AVG 0.330938 MAX 0.358315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23641.6 LOAD: AVG 0.330938 MAX 0.358315 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23641.6 LOAD: AVG 0.330938 MAX 0.348595 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23641.6 LDB: =============== DONE WITH MIGRATION ================ 23641.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41238000 -313.614 168.198 -75.7217 168.198 -349.706 17.5532 -75.7217 17.5532 66.6366 GPRESSURE: 41238000 -233.154 209.456 -113.946 46.3246 -401.791 118.531 -25.4343 -53.299 77.1013 PRESSAVG: 41238000 38.7538 -2.0863 31.5987 -2.0863 4.88692 -21.6261 31.5987 -21.6261 16.3743 GPRESSAVG: 41238000 39.3915 -0.128965 29.4288 -2.97469 3.46552 -22.9409 31.7343 -21.9803 17.0932 TIMING: 41238000 CPU: 23641.5, 0.009296/step Wall: 23641.5, 0.009296/step, 22.6254 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41238000 1876.0293 10471.3405 6899.2408 93.2993 -81590.1980 728.4045 0.0000 0.0000 24439.5911 -37082.2926 310.5815 -61521.8837 -36894.4792 310.8847 -198.8944 -185.9481 350667.3561 20.0050 19.9834 PRESSURE: 41238500 -333.693 -229.608 -202.111 -229.608 -47.1661 330.958 -202.111 330.958 -303.639 GPRESSURE: 41238500 -325.276 -243.75 -151.887 -350.199 11.6306 345.313 -128.569 379.557 -316.277 PRESSAVG: 41238500 35.0238 -4.08769 -26.3015 -4.08769 -61.3147 2.61543 -26.3015 2.61543 -26.0519 GPRESSAVG: 41238500 32.6973 -3.06848 -26.4866 -3.06788 -59.5624 4.12175 -27.5952 3.11555 -24.4781 TIMING: 41238500 CPU: 23646.2, 0.00930887/step Wall: 23646.2, 0.00930887/step, 22.6555 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41238500 1934.3441 10640.6393 6896.5059 90.6650 -81563.4157 634.5728 0.0000 0.0000 24316.4797 -37050.2088 309.0170 -61366.6886 -36883.6956 310.3443 -228.1660 -209.9743 349722.9293 -17.4476 -17.1144 PRESSURE: 41239000 -194.644 416.76 147.022 416.76 -0.18557 -162.327 147.022 -162.327 227.106 GPRESSURE: 41239000 -99.001 472.231 194.879 293.722 10.8082 -170.021 -44.2902 -63.5575 189.357 PRESSAVG: 41239000 28.8563 -5.91326 20.8377 -5.91326 -61.3215 -25.5786 20.8377 -25.5786 12.5009 GPRESSAVG: 41239000 29.3565 -5.45961 19.7844 -6.02038 -60.9992 -23.931 22.8124 -26.449 11.6683 TIMING: 41239000 CPU: 23650.8, 0.00928925/step Wall: 23650.8, 0.00928925/step, 22.6064 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41239000 1852.9983 10459.0246 6912.4903 89.5096 -81470.7594 630.6711 0.0000 0.0000 24484.1511 -37041.9145 311.1478 -61526.0656 -36858.5128 310.3332 10.7590 33.7214 350190.6374 -6.6548 -6.6581 LDB: ============= START OF LOAD BALANCING ============== 23656.1 LDB: ============== END OF LOAD BALANCING =============== 23656.1 LDB: =============== DONE WITH MIGRATION ================ 23656.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23656.4 LDB: Largest compute 3084 load 0.042007 is 12.7% of average load 0.330371 LDB: Average compute 0.011253 is 3.4% of average load 0.330371 LDB: TIME 23656.4 LOAD: AVG 0.330371 MAX 0.360315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23656.4 LOAD: AVG 0.330371 MAX 0.360315 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23656.4 LOAD: AVG 0.330371 MAX 0.348201 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23656.4 LDB: =============== DONE WITH MIGRATION ================ 23656.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41239500 621.485 94.9214 -2.03932 94.9214 -684.55 -235.246 -2.03932 -235.246 -271.882 GPRESSURE: 41239500 680.236 270.652 52.2378 178.79 -632.954 -233.174 -25.1161 -40.1235 -333.971 PRESSAVG: 41239500 -39.8917 49.1147 -58.9644 49.1147 -10.8416 -53.9588 -58.9644 -53.9588 -27.4602 GPRESSAVG: 41239500 -39.5367 48.6183 -60.3864 50.7114 -9.47368 -54.6065 -60.4081 -54.8988 -29.1498 TIMING: 41239500 CPU: 23655.5, 0.00930809/step Wall: 23655.5, 0.00930809/step, 22.651 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41239500 1894.5284 10533.4154 6926.7291 84.5244 -81768.9372 649.7904 0.0000 0.0000 24411.8753 -37268.0742 310.2293 -61679.9496 -37097.8481 309.8377 -111.6490 -95.5629 349807.0287 -26.0645 -26.0534 WRITING COORDINATES TO DCD FILE AT STEP 41240000 WRITING COORDINATES TO RESTART FILE AT STEP 41240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41240000 -1035.63 -180.095 -183.414 -180.095 -49.1301 -78.1666 -183.414 -78.1666 -584.465 GPRESSURE: 41240000 -939.294 -175.809 -156.946 -266.467 -163.316 -109.032 22.6332 -87.0666 -463.512 PRESSAVG: 41240000 -5.62304 1.80067 -25.6562 1.80067 -22.092 -21.552 -25.6562 -21.552 -12.0414 GPRESSAVG: 41240000 -7.76359 1.34338 -23.7328 -1.43271 -22.208 -20.2873 -25.9358 -20.6247 -11.4665 TIMING: 41240000 CPU: 23660.1, 0.00928678/step Wall: 23660.1, 0.00928678/step, 22.5978 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41240000 1922.0621 10551.5456 6869.0196 86.6901 -81497.4728 450.9471 0.0000 0.0000 24528.5565 -37088.6518 311.7121 -61617.2083 -36914.5959 310.5216 -556.4080 -522.0407 351374.6488 -13.2521 -13.8127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41240000 PRESSURE: 41240500 -179.376 177.8 20.0836 177.8 94.8133 -22.2671 20.0836 -22.2671 329.99 GPRESSURE: 41240500 -136.187 149.506 37.911 87.0702 136.282 -23.1646 -91.8032 83.9693 285.215 PRESSAVG: 41240500 7.60307 39.6048 59.2203 39.6048 -26.866 33.6906 59.2203 33.6906 6.0378 GPRESSAVG: 41240500 7.60774 41.3861 58.517 39.4392 -27.558 32.6849 59.0631 35.6184 6.82281 TIMING: 41240500 CPU: 23664.7, 0.00922195/step Wall: 23664.7, 0.00922195/step, 22.4388 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41240500 1884.5218 10375.1174 6834.3362 73.0184 -81594.4473 637.7423 0.0000 0.0000 24389.3409 -37400.3703 309.9429 -61789.7112 -37216.0897 309.4135 81.8091 95.1033 350679.2406 -4.4084 -4.3758 LDB: ============= START OF LOAD BALANCING ============== 23670.9 LDB: ============== END OF LOAD BALANCING =============== 23670.9 LDB: =============== DONE WITH MIGRATION ================ 23670.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23671.3 LDB: Largest compute 454 load 0.040172 is 12.2% of average load 0.328558 LDB: Average compute 0.011226 is 3.4% of average load 0.328558 LDB: TIME 23671.3 LOAD: AVG 0.328558 MAX 0.364131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23671.3 LOAD: AVG 0.328558 MAX 0.364131 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23671.3 LOAD: AVG 0.328558 MAX 0.345882 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23671.3 LDB: =============== DONE WITH MIGRATION ================ 23671.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41241000 409.939 66.6457 -56.2343 66.6457 -124.906 -218.917 -56.2343 -218.917 491.661 GPRESSURE: 41241000 348.797 132.595 37.8308 63.18 16.6706 -95.8598 -134.502 -231.884 460.306 PRESSAVG: 41241000 35.4712 27.894 4.84584 27.894 -65.8145 -5.64651 4.84584 -5.64651 -9.27571 GPRESSAVG: 41241000 34.9469 27.8251 4.21449 29.8336 -64.926 -5.01427 6.23595 -6.34839 -9.89727 TIMING: 41241000 CPU: 23669.4, 0.00930854/step Wall: 23669.4, 0.00930854/step, 22.6482 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41241000 1855.0220 10443.5398 6883.6884 94.8126 -82049.9865 856.3356 0.0000 0.0000 24411.9077 -37504.6804 310.2297 -61916.5881 -37332.9372 309.7558 258.8978 275.2581 350718.4914 -13.2064 -13.2921 PRESSURE: 41241500 -619.69 -64.4663 31.236 -64.4663 -26.2451 -116.439 31.236 -116.439 -499.247 GPRESSURE: 41241500 -483.371 -128.595 -52.8465 -157.837 -50.9574 -141.006 22.046 -133.421 -556.569 PRESSAVG: 41241500 31.0933 30.7448 59.4615 30.7448 -3.43896 -68.2014 59.4615 -68.2014 -10.1029 GPRESSAVG: 41241500 30.2343 30.9301 59.3223 29.8828 -5.36756 -69.0649 61.0904 -67.1424 -10.3573 TIMING: 41241500 CPU: 23674, 0.00918705/step Wall: 23674, 0.00918705/step, 22.3513 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41241500 1917.8736 10398.0735 6812.5885 84.7388 -81682.9734 855.5216 0.0000 0.0000 24536.6943 -37077.4832 311.8155 -61614.1774 -36894.2902 309.9649 -381.7274 -363.6322 350071.8624 5.8505 4.8365 PRESSURE: 41242000 200.017 -437.583 -165.49 -437.583 -620.039 26.7352 -165.49 26.7352 -388.087 GPRESSURE: 41242000 278.643 -351.401 -172.065 -241.439 -563.758 -36.8516 -101.412 46.3144 -413.754 PRESSAVG: 41242000 -10.3275 22.9252 20.0993 22.9252 28.1079 -17.9549 20.0993 -17.9549 3.31876 GPRESSAVG: 41242000 -8.47259 23.4003 19.9313 23.9436 29.06 -18.7897 21.4022 -18.8695 2.85496 TIMING: 41242000 CPU: 23678.6, 0.00927246/step Wall: 23678.6, 0.00927246/step, 22.5578 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41242000 1928.0932 10373.3551 6827.9701 89.3205 -81359.9067 615.6465 0.0000 0.0000 24370.9287 -37154.5927 309.7089 -61525.5214 -36974.7082 310.1798 -269.3696 -232.9564 349611.7359 7.0331 7.8141 PRESSURE: 41242500 -222.774 125.022 -158.385 125.022 41.9921 -51.7127 -158.385 -51.7127 -66.2448 GPRESSURE: 41242500 -40.7532 70.0891 -66.7673 230.169 4.7076 -163.143 -62.3134 -107.194 -153.823 PRESSAVG: 41242500 1.22287 31.7445 23.0493 31.7445 0.548044 -4.45752 23.0493 -4.45752 -25.8517 GPRESSAVG: 41242500 1.52736 29.8511 24.8942 33.2343 0.539024 -4.84216 23.0937 -5.23138 -24.5563 TIMING: 41242500 CPU: 23683.3, 0.00931796/step Wall: 23683.3, 0.00931797/step, 22.6672 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41242500 1897.7850 10499.6813 6858.3677 99.4120 -81406.4904 564.8226 0.0000 0.0000 24523.6609 -36962.7608 311.6499 -61486.4217 -36780.6594 310.9795 -82.3423 -63.2896 350590.6539 -8.0269 -7.4967 LDB: ============= START OF LOAD BALANCING ============== 23685.7 LDB: ============== END OF LOAD BALANCING =============== 23685.7 LDB: =============== DONE WITH MIGRATION ================ 23685.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23686.1 LDB: Largest compute 798 load 0.044748 is 13.6% of average load 0.328214 LDB: Average compute 0.011234 is 3.4% of average load 0.328214 LDB: TIME 23686.1 LOAD: AVG 0.328214 MAX 0.356034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23686.1 LOAD: AVG 0.328214 MAX 0.356034 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23686.1 LOAD: AVG 0.328214 MAX 0.346067 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23686.1 LDB: =============== DONE WITH MIGRATION ================ 23686.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41243000 -224.541 -354.511 -409.616 -354.511 -61.3893 201.693 -409.616 201.693 -270.643 GPRESSURE: 41243000 -84.7119 -293.219 -542.274 -191.318 -64.7311 226.382 -288.927 276.438 -293.087 PRESSAVG: 41243000 54.5848 -2.21318 -8.09868 -2.21318 -65.969 -50.9644 -8.09868 -50.9644 -3.75572 GPRESSAVG: 41243000 55.7936 -0.972189 -9.9219 -1.25126 -67.1363 -50.2767 -6.63481 -50.8725 -2.82285 TIMING: 41243000 CPU: 23687.9, 0.0092639/step Wall: 23687.9, 0.0092639/step, 22.5344 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41243000 1949.0328 10478.0551 6789.9821 67.8347 -81660.9700 675.4351 0.0000 0.0000 24333.2012 -37367.4291 309.2295 -61700.6303 -37193.9154 309.7980 -185.5244 -147.5098 351019.2219 -5.0466 -4.7219 PRESSURE: 41243500 -582.883 -10.8574 -127.332 -10.8574 -213.58 211.801 -127.332 211.801 810.072 GPRESSURE: 41243500 -489.014 88.7008 -35.3457 -10.4616 -239.53 101.049 -70.6912 281.619 773.537 PRESSAVG: 41243500 22.7684 -3.54674 -15.9433 -3.54674 0.783349 -52.3356 -15.9433 -52.3356 -14.4734 GPRESSAVG: 41243500 22.7619 -3.18403 -13.7736 -3.33666 2.23854 -55.1088 -16.2568 -52.2232 -15.7833 TIMING: 41243500 CPU: 23692.5, 0.00923202/step Wall: 23692.5, 0.00923201/step, 22.4556 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41243500 1896.2762 10457.5167 6863.1826 88.9559 -81901.6050 747.7085 0.0000 0.0000 24250.9081 -37597.0572 308.1837 -61847.9652 -37417.4931 309.3137 4.5362 14.9977 350249.1033 3.0261 3.0724 PRESSURE: 41244000 107.924 274.272 -50.9516 274.272 357.408 129.942 -50.9516 129.942 260.189 GPRESSURE: 41244000 110.919 170.312 -31.6464 385.259 559.35 160.566 35.5737 -32.7445 143.349 PRESSAVG: 41244000 32.5758 -9.65028 2.04509 -9.65028 -25.2275 -31.8569 2.04509 -31.8569 4.42217 GPRESSAVG: 41244000 32.497 -8.91929 2.75173 -9.22248 -25.5915 -32.0351 4.00116 -31.3589 4.16359 TIMING: 41244000 CPU: 23697.1, 0.00923401/step Wall: 23697.1, 0.00923401/step, 22.4592 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41244000 1878.9814 10336.7232 6935.2448 81.3621 -81961.3817 870.2931 0.0000 0.0000 24548.9719 -37309.8053 311.9715 -61858.7772 -37133.2448 308.5747 241.8403 271.2060 350631.5097 3.9235 3.6897 LDB: ============= START OF LOAD BALANCING ============== 23700.5 LDB: ============== END OF LOAD BALANCING =============== 23700.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23700.5 LDB: ============= START OF LOAD BALANCING ============== 23700.9 LDB: Largest compute 3319 load 0.041485 is 12.6% of average load 0.328872 LDB: Average compute 0.011233 is 3.4% of average load 0.328872 LDB: TIME 23700.9 LOAD: AVG 0.328872 MAX 0.352834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23700.9 LOAD: AVG 0.328872 MAX 0.352834 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23700.9 LOAD: AVG 0.328872 MAX 0.346734 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23700.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23700.9 PRESSURE: 41244500 -165.249 211.168 -184.058 211.168 -140.095 -90.1483 -184.058 -90.1483 -108.695 GPRESSURE: 41244500 -110.625 311.468 -290.347 157.823 -106.52 -73.1419 -221.04 -82.9674 -178.79 PRESSAVG: 41244500 -47.5667 62.7303 0.0618623 62.7303 57.356 -24.79 0.0618624 -24.79 -18.8152 GPRESSAVG: 41244500 -47.2495 62.9662 -0.961937 61.8747 57.6721 -25.2772 -0.183666 -24.5449 -18.1189 TIMING: 41244500 CPU: 23701.7, 0.00924078/step Wall: 23701.7, 0.00924078/step, 22.4743 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41244500 1929.2632 10533.5982 6855.9103 79.9053 -81339.2220 588.1173 0.0000 0.0000 24135.1491 -37217.2786 306.7126 -61352.4277 -37044.0945 310.4120 -138.0134 -131.9784 350332.4166 -3.0086 -2.5654 WRITING COORDINATES TO DCD FILE AT STEP 41245000 WRITING COORDINATES TO RESTART FILE AT STEP 41245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41245000 428.14 115.779 -26.496 115.779 -537.156 -20.9962 -26.496 -20.9962 -358.918 GPRESSURE: 41245000 513.688 183.94 -168.897 -56.447 -612.649 -58.7006 177.541 -41.5931 -357.517 PRESSAVG: 41245000 -18.8923 -14.9788 -27.3205 -14.9788 -16.4574 -25.2303 -27.3205 -25.2303 -2.06673 GPRESSAVG: 41245000 -18.3586 -12.0681 -27.5878 -15.5232 -16.6577 -24.2581 -25.8993 -25.8839 -0.927349 TIMING: 41245000 CPU: 23706.4, 0.00925903/step Wall: 23706.4, 0.00925903/step, 22.5174 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41245000 1894.5955 10674.5029 6855.8516 89.7057 -81284.2565 572.8316 0.0000 0.0000 24338.4636 -36858.3056 309.2964 -61196.7692 -36679.0935 310.8980 -155.9778 -152.1593 350976.6407 -12.4722 -11.9812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41245000 PRESSURE: 41245500 -375.336 86.2197 344.284 86.2197 -217.362 -35.4676 344.284 -35.4676 -269.849 GPRESSURE: 41245500 -360.19 155.134 310.964 8.18596 -160.446 -19.9674 268.804 17.6933 -283.597 PRESSAVG: 41245500 49.6556 -6.54423 -34.7164 -6.54423 -13.388 -26.2101 -34.7164 -26.2101 22.3155 GPRESSAVG: 41245500 47.79 -5.65794 -35.9873 -7.75865 -11.5376 -25.4792 -33.3693 -25.5669 22.0556 TIMING: 41245500 CPU: 23711, 0.00930043/step Wall: 23711, 0.00930043/step, 22.6168 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41245500 1908.8797 10344.2261 6886.6994 103.4172 -81374.2505 595.1197 0.0000 0.0000 24462.2333 -37073.6751 310.8692 -61535.9084 -36888.8192 310.3984 -287.5159 -268.0777 350825.8608 19.5277 19.4360 LDB: ============= START OF LOAD BALANCING ============== 23715.3 LDB: ============== END OF LOAD BALANCING =============== 23715.3 LDB: =============== DONE WITH MIGRATION ================ 23715.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23715.7 LDB: Largest compute 502 load 0.041032 is 12.5% of average load 0.327932 LDB: Average compute 0.011211 is 3.4% of average load 0.327932 LDB: TIME 23715.7 LOAD: AVG 0.327932 MAX 0.351042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23715.7 LOAD: AVG 0.327932 MAX 0.351042 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23715.7 LOAD: AVG 0.327932 MAX 0.345716 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23715.7 LDB: =============== DONE WITH MIGRATION ================ 23715.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41246000 -257.838 105.092 103.843 105.092 -330.034 449.025 103.843 449.025 -443.484 GPRESSURE: 41246000 -413.074 172.898 51.779 -106.171 -172.555 325.573 147.71 322.319 -378.654 PRESSAVG: 41246000 26.6962 54.4732 2.5315 54.4732 9.47782 -16.0115 2.5315 -16.0115 -27.031 GPRESSAVG: 41246000 25.0988 53.3546 3.54505 54.0422 7.27294 -16.2307 1.38697 -14.9792 -25.7217 TIMING: 41246000 CPU: 23715.6, 0.00923413/step Wall: 23715.6, 0.00923413/step, 22.4543 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41246000 1940.4833 10587.0097 6931.0462 88.9050 -81249.8256 457.3455 0.0000 0.0000 24402.3923 -36842.6437 310.1088 -61245.0360 -36661.9067 310.8203 -343.7850 -321.4277 352071.9214 3.0477 2.2167 PRESSURE: 41246500 182.754 -67.8233 -116.29 -67.8233 106.177 81.5228 -116.29 81.5228 -201.984 GPRESSURE: 41246500 77.3213 -207.803 -149.69 -35.0663 130.55 -127.192 15.2036 -36.3121 -112.537 PRESSAVG: 41246500 -42.5601 14.4163 -15.7149 14.4163 15.8083 -26.2758 -15.7149 -26.2758 3.86072 GPRESSAVG: 41246500 -41.6035 16.2261 -18.437 15.2331 16.882 -26.6979 -13.992 -27.7756 3.148 TIMING: 41246500 CPU: 23720.3, 0.00921398/step Wall: 23720.3, 0.00921398/step, 22.404 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41246500 1892.2227 10362.8602 6820.4591 78.2321 -81649.9781 702.4531 0.0000 0.0000 24425.4573 -37368.2937 310.4019 -61793.7510 -37185.9773 310.6597 28.9824 31.7779 350582.2904 -7.6304 -7.1912 PRESSURE: 41247000 286.789 67.1769 129.933 67.1769 193.824 -4.05401 129.933 -4.05401 145.451 GPRESSURE: 41247000 311.313 131.976 130.009 255.388 172.433 -27.71 -33.8681 -125.994 158.893 PRESSAVG: 41247000 2.67292 38.5555 -12.9789 38.5555 60.4076 -33.2401 -12.9789 -33.2401 -1.68217 GPRESSAVG: 41247000 4.81628 37.0666 -11.8027 38.9373 59.6512 -35.9133 -12.2952 -32.2127 -1.42186 TIMING: 41247000 CPU: 23724.9, 0.00924642/step Wall: 23724.9, 0.00924642/step, 22.4816 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41247000 1945.0837 10420.5289 6852.7556 97.2970 -81890.3871 851.3342 0.0000 0.0000 24371.7562 -37351.6316 309.7194 -61723.3878 -37173.8777 309.0759 208.6881 214.2127 349453.7827 20.4661 21.0152 LDB: ============= START OF LOAD BALANCING ============== 23730.1 LDB: ============== END OF LOAD BALANCING =============== 23730.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23730.1 LDB: ============= START OF LOAD BALANCING ============== 23730.5 LDB: Largest compute 282 load 0.040029 is 12.2% of average load 0.328558 LDB: Average compute 0.011223 is 3.4% of average load 0.328558 LDB: TIME 23730.5 LOAD: AVG 0.328558 MAX 0.351648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23730.5 LOAD: AVG 0.328558 MAX 0.351648 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23730.5 LOAD: AVG 0.328558 MAX 0.345887 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23730.5 LDB: =============== DONE WITH MIGRATION ================ 23730.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41247500 -405.998 182.327 62.5919 182.327 -414.561 -54.9232 62.5919 -54.9232 264.097 GPRESSURE: 41247500 -290.923 240.576 15.5004 25.3322 -374.171 -85.7323 210.666 6.74234 149.943 PRESSAVG: 41247500 -17.5939 43.1518 112.512 43.1518 -26.8766 -9.43377 112.512 -9.43377 12.5773 GPRESSAVG: 41247500 -19.5734 41.9777 112.707 42.6936 -25.9945 -7.61139 110.798 -10.2384 13.0197 TIMING: 41247500 CPU: 23729.5, 0.00924/step Wall: 23729.5, 0.00923999/step, 22.4647 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41247500 1948.8085 10501.1475 6820.4645 86.6057 -81549.5328 624.5502 0.0000 0.0000 24493.3585 -37074.5978 311.2648 -61567.9563 -36896.9690 309.7864 -185.4874 -171.7171 351133.3023 -10.6311 -10.8494 PRESSURE: 41248000 179.243 -155.027 162.952 -155.027 -533.646 116.628 162.952 116.628 144.212 GPRESSURE: 41248000 172.24 -130.756 142.946 -75.5992 -389.987 -21.8848 201.317 155.778 87.8106 PRESSAVG: 41248000 16.1391 76.3499 38.8883 76.3499 40.8526 -64.818 38.8883 -64.818 19.277 GPRESSAVG: 41248000 15.9887 77.8978 36.2457 75.5058 40.9491 -65.0634 40.1674 -65.6752 19.4598 TIMING: 41248000 CPU: 23734.1, 0.00927215/step Wall: 23734.1, 0.00927215/step, 22.5416 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41248000 1904.1210 10423.9699 6872.3055 100.9925 -81249.0727 519.1812 0.0000 0.0000 24492.8085 -36935.6941 311.2578 -61428.5026 -36760.8401 311.4309 -70.0637 -43.3121 350975.4035 25.4229 25.4658 PRESSURE: 41248500 -81.8986 85.5622 -126.571 85.5622 16.4677 7.55913 -126.571 7.55913 -419.203 GPRESSURE: 41248500 -65.493 -198.432 -57.1566 -4.10406 54.9256 53.3592 -147.131 67.522 -401.978 PRESSAVG: 41248500 45.8602 49.6129 51.8221 49.6129 -32.4224 -64.8304 51.8221 -64.8304 -18.6719 GPRESSAVG: 41248500 44.8236 49.379 53.8085 49.6781 -32.4319 -65.4441 52.148 -64.5653 -16.8757 TIMING: 41248500 CPU: 23738.8, 0.00925124/step Wall: 23738.8, 0.00925124/step, 22.4895 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41248500 1902.8958 10401.1567 6836.9593 87.5357 -81275.3715 641.5613 0.0000 0.0000 24529.4256 -36875.8371 311.7231 -61405.2627 -36688.3457 310.9408 -161.5445 -137.5153 350694.6893 -1.7447 -1.4947 LDB: ============= START OF LOAD BALANCING ============== 23744.9 LDB: ============== END OF LOAD BALANCING =============== 23744.9 LDB: =============== DONE WITH MIGRATION ================ 23744.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23745.3 LDB: Largest compute 3368 load 0.041188 is 12.6% of average load 0.327972 LDB: Average compute 0.011240 is 3.4% of average load 0.327972 LDB: TIME 23745.3 LOAD: AVG 0.327972 MAX 0.360119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23745.3 LOAD: AVG 0.327972 MAX 0.360119 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23745.3 LOAD: AVG 0.327972 MAX 0.345759 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23745.3 LDB: =============== DONE WITH MIGRATION ================ 23745.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41249000 327.543 126.633 -40.1817 126.633 -63.7524 305.116 -40.1817 305.116 -290.502 GPRESSURE: 41249000 261.436 129.443 -53.6009 192.277 -20.5692 22.521 111.681 493.244 -249.826 PRESSAVG: 41249000 23.4199 10.2567 -7.6648 10.2567 -15.9862 -34.1945 -7.6648 -34.1945 -13.3583 GPRESSAVG: 41249000 25.2196 9.40276 -8.28753 10.8257 -15.0702 -36.7993 -9.69937 -32.1348 -12.8286 TIMING: 41249000 CPU: 23743.4, 0.00922378/step Wall: 23743.4, 0.00922378/step, 22.4215 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41249000 1903.8311 10546.4248 6825.3565 87.4130 -81466.6090 641.4237 0.0000 0.0000 24558.4690 -36903.6908 312.0922 -61462.1598 -36718.6440 310.7747 -8.9037 -2.9865 351636.8961 -1.9749 -0.8930 PRESSURE: 41249500 -92.8914 -30.6498 160.756 -30.6498 260.802 -48.9655 160.756 -48.9655 257.173 GPRESSURE: 41249500 -31.0637 20.0066 19.9485 -90.7695 294.125 -3.00769 159.226 -78.2866 134.309 PRESSAVG: 41249500 -16.1529 78.43 -14.945 78.43 30.4614 -12.1435 -14.945 -12.1435 -27.254 GPRESSAVG: 41249500 -15.3632 79.5191 -14.641 77.8638 29.3645 -14.4158 -15.7328 -12.2246 -26.3505 TIMING: 41249500 CPU: 23748, 0.00925529/step Wall: 23748, 0.00925529/step, 22.4968 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41249500 1930.5520 10581.0154 6798.8457 100.3434 -81369.4188 659.6477 0.0000 0.0000 24429.4609 -36869.5537 310.4528 -61299.0146 -36703.3883 310.5187 141.6946 132.4566 351290.1192 -4.3152 -4.1164 WRITING COORDINATES TO DCD FILE AT STEP 41250000 WRITING COORDINATES TO RESTART FILE AT STEP 41250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41250000 -660.169 400.188 -456.741 400.188 -462.275 194.868 -456.741 194.868 -343.257 GPRESSURE: 41250000 -680.652 347.649 -549.162 473.184 -506.7 157.154 -312.816 326.182 -261.68 PRESSAVG: 41250000 29.0467 36.7391 -45.5275 36.7391 -41.1367 -40.7631 -45.5275 -40.7631 -3.11925 GPRESSAVG: 41250000 30.3833 35.9366 -46.065 35.5856 -41.4312 -39.769 -44.8023 -39.8146 -3.86598 TIMING: 41250000 CPU: 23752.6, 0.00922991/step Wall: 23752.6, 0.00922991/step, 22.4338 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41250000 1898.1114 10289.2258 6834.3006 86.2023 -81537.1665 608.3554 0.0000 0.0000 24736.2104 -37084.7607 314.3510 -61820.9711 -36888.2414 310.7723 -488.5670 -483.0105 350511.9652 -5.0698 -4.9713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41250000 PRESSURE: 41250500 86.7096 -281.658 -78.7908 -281.658 346.967 -290.302 -78.7908 -290.302 554.993 GPRESSURE: 41250500 -63.2582 -226.545 -108.799 -215.577 477.847 -257.306 -3.80873 -304.483 588.668 PRESSAVG: 41250500 3.45573 12.8805 -2.17669 12.8805 65.04 15.6502 -2.17669 15.6502 11.4649 GPRESSAVG: 41250500 4.00095 13.2948 -2.07051 13.3338 65.8407 15.8664 -2.22358 14.1841 11.8076 TIMING: 41250500 CPU: 23757.2, 0.00919572/step Wall: 23757.2, 0.00919572/step, 22.3494 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41250500 1863.6463 10449.7349 6854.1150 90.8130 -81806.9666 806.6375 0.0000 0.0000 24433.1754 -37308.8445 310.5000 -61742.0200 -37122.0111 309.7218 329.5567 334.4188 350250.0344 26.6536 27.2164 LDB: ============= START OF LOAD BALANCING ============== 23759.7 LDB: ============== END OF LOAD BALANCING =============== 23759.7 LDB: =============== DONE WITH MIGRATION ================ 23759.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23760 LDB: Largest compute 798 load 0.041792 is 12.7% of average load 0.328150 LDB: Average compute 0.011209 is 3.4% of average load 0.328150 LDB: TIME 23760 LOAD: AVG 0.32815 MAX 0.350405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23760 LOAD: AVG 0.32815 MAX 0.350405 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23760 LOAD: AVG 0.32815 MAX 0.345564 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23760 LDB: =============== DONE WITH MIGRATION ================ 23760.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41251000 33.0448 327.697 -187.528 327.697 86.1039 98.4539 -187.528 98.4539 -68.2166 GPRESSURE: 41251000 164.874 295.175 -95.1991 293.609 90.1762 90.2785 -154.103 -0.442123 -61.641 PRESSAVG: 41251000 -8.30934 7.68994 -44.9633 7.68994 32.2235 -5.07086 -44.9633 -5.07086 0.497347 GPRESSAVG: 41251000 -9.02544 9.31647 -43.4517 9.05865 32.84 -3.63282 -43.8667 -3.53986 0.934804 TIMING: 41251000 CPU: 23761.8, 0.00923692/step Wall: 23761.8, 0.00923692/step, 22.4483 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41251000 1923.5401 10434.3422 6857.2644 88.6875 -81462.7060 527.7965 0.0000 0.0000 24537.8202 -37093.2551 311.8298 -61631.0753 -36917.2245 310.2588 16.9774 64.4698 350666.9767 8.1372 8.2498 PRESSURE: 41251500 -223.1 -95.326 29.0072 -95.326 -208.989 72.615 29.0072 72.615 148.786 GPRESSURE: 41251500 -284.027 62.1132 129.412 -120.382 -140.75 8.13455 217.322 -14.6838 176.041 PRESSAVG: 41251500 8.77898 42.0271 -44.3479 42.0271 -15.3346 -19.7061 -44.3479 -19.7061 -24.1664 GPRESSAVG: 41251500 9.04901 42.2267 -44.8098 41.2799 -14.9918 -21.643 -44.2775 -19.6798 -25.317 TIMING: 41251500 CPU: 23766.4, 0.00921669/step Wall: 23766.4, 0.00921669/step, 22.3978 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41251500 1867.1440 10566.1389 6908.5956 85.2701 -81534.2923 561.4603 0.0000 0.0000 24392.5446 -37153.1387 309.9836 -61545.6833 -36984.3590 309.8877 -94.4340 -82.9120 350985.4084 -10.2406 -10.4199 PRESSURE: 41252000 -506.092 176.092 -177.699 176.092 -918.026 25.5706 -177.699 25.5706 215.702 GPRESSURE: 41252000 -539.008 84.7143 -105.805 258.202 -782.586 -95.0169 -219.857 175.115 163.588 PRESSAVG: 41252000 -24.5593 0.0624172 19.9698 0.0624172 -20.1583 29.6349 19.9698 29.6349 -19.0614 GPRESSAVG: 41252000 -24.7388 -0.0102484 18.1472 -0.213019 -21.6901 29.8444 19.1984 32.304 -20.0199 TIMING: 41252000 CPU: 23771.1, 0.00925574/step Wall: 23771.1, 0.00925574/step, 22.4914 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41252000 1945.8592 10530.7335 6845.6963 88.1867 -81574.3783 733.4536 0.0000 0.0000 24405.7403 -37024.7087 310.1513 -61430.4489 -36844.9207 309.6266 -402.8057 -386.0019 350448.2855 -21.2597 -22.1496 LDB: ============= START OF LOAD BALANCING ============== 23774.5 LDB: ============== END OF LOAD BALANCING =============== 23774.5 LDB: =============== DONE WITH MIGRATION ================ 23774.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23774.8 LDB: Largest compute 1884 load 0.041934 is 12.8% of average load 0.328521 LDB: Average compute 0.011197 is 3.4% of average load 0.328521 LDB: TIME 23774.8 LOAD: AVG 0.328521 MAX 0.353673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23774.8 LOAD: AVG 0.328521 MAX 0.353673 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23774.8 LOAD: AVG 0.328521 MAX 0.346326 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23774.8 LDB: =============== DONE WITH MIGRATION ================ 23774.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41252500 -257.475 26.6064 -179.052 26.6064 -147.718 -40.9632 -179.052 -40.9632 7.89939 GPRESSURE: 41252500 -310.206 -91.679 -94.1722 3.773 -54.2524 -51.099 -180.578 42.631 21.3026 PRESSAVG: 41252500 36.8138 15.8839 11.6098 15.8839 -21.337 49.3197 11.6098 49.3197 -10.0775 GPRESSAVG: 41252500 37.5084 15.8189 12.7386 15.0547 -20.6661 49.5739 10.2654 47.348 -8.71847 TIMING: 41252500 CPU: 23775.7, 0.00926448/step Wall: 23775.7, 0.00926448/step, 22.5114 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41252500 1893.6085 10576.7905 6863.8204 99.6439 -81395.1106 690.4948 0.0000 0.0000 24354.4344 -36916.3181 309.4993 -61270.7525 -36751.6476 311.2821 -132.4312 -114.3853 350158.2116 1.7998 2.7079 PRESSURE: 41253000 -213.09 -106.958 -122.318 -106.958 -151.279 105.786 -122.318 105.786 181.074 GPRESSURE: 41253000 -129.203 -160.081 54.8285 -105.87 -158.341 38.7313 -118.41 5.8575 193.417 PRESSAVG: 41253000 17.7688 -12.1412 49.7951 -12.1412 -11.8675 -3.09739 49.7951 -3.09739 10.1671 GPRESSAVG: 41253000 16.1903 -12.8121 49.6526 -11.6704 -13.4617 -2.18688 50.722 -2.79694 8.53681 TIMING: 41253000 CPU: 23780.3, 0.00923237/step Wall: 23780.3, 0.00923237/step, 22.4321 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41253000 1927.8139 10536.7536 6918.1415 105.5346 -81466.8816 747.5253 0.0000 0.0000 24510.1157 -36720.9970 311.4777 -61231.1128 -36544.6749 311.9879 -61.0981 -31.3758 351202.2908 5.3561 3.7551 PRESSURE: 41253500 329.945 68.9177 -5.2938 68.9177 254.563 -74.649 -5.2938 -74.649 356.312 GPRESSURE: 41253500 289.947 37.2155 27.6141 -10.6997 293.762 -11.2205 -103.976 -111.653 384.163 PRESSAVG: 41253500 37.3835 31.445 9.37904 31.445 -39.0712 -8.68106 9.37904 -8.68106 14.8133 GPRESSAVG: 41253500 36.7617 34.2576 9.77461 30.3878 -38.4711 -6.99462 11.3193 -8.46259 15.3579 TIMING: 41253500 CPU: 23784.9, 0.00924265/step Wall: 23784.9, 0.00924265/step, 22.4558 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41253500 1886.4490 10470.6455 6866.7015 85.1973 -81570.4283 762.9655 0.0000 0.0000 24417.9295 -37080.5401 310.3062 -61498.4696 -36900.9641 311.0304 313.6067 322.6238 349960.2779 4.3752 4.5495 LDB: ============= START OF LOAD BALANCING ============== 23789.3 LDB: ============== END OF LOAD BALANCING =============== 23789.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23789.3 LDB: ============= START OF LOAD BALANCING ============== 23789.6 LDB: Largest compute 798 load 0.042946 is 13.0% of average load 0.329327 LDB: Average compute 0.011225 is 3.4% of average load 0.329327 LDB: TIME 23789.6 LOAD: AVG 0.329327 MAX 0.353123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23789.6 LOAD: AVG 0.329327 MAX 0.353123 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23789.6 LOAD: AVG 0.329327 MAX 0.347241 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23789.6 LDB: =============== DONE WITH MIGRATION ================ 23789.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41254000 -647.606 295.113 -54.1336 295.113 -239.588 -254.098 -54.1336 -254.098 -181.01 GPRESSURE: 41254000 -652.748 172.144 -100.462 231.518 -177.188 -286.447 160.249 -328.548 -190.158 PRESSAVG: 41254000 18.1025 -16.9784 23.9399 -16.9784 -47.093 -34.4896 23.9399 -34.4896 -6.32817 GPRESSAVG: 41254000 18.2117 -17.4953 24.5429 -17.0333 -47.6664 -34.833 21.8835 -34.4551 -6.73911 TIMING: 41254000 CPU: 23789.6, 0.00928578/step Wall: 23789.6, 0.00928578/step, 22.5593 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41254000 1926.9484 10423.3007 6874.8460 88.6365 -81433.0842 828.0156 0.0000 0.0000 24594.5743 -36696.7627 312.5511 -61291.3370 -36510.9970 312.0226 -356.0678 -340.0313 352564.3538 -11.7729 -12.0646 PRESSURE: 41254500 -78.2853 -141.207 -27.9309 -141.207 218.244 -230.123 -27.9309 -230.123 357.145 GPRESSURE: 41254500 35.9807 -171.774 -46.0116 -144.903 226.144 -253.885 89.2981 -81.7028 299.085 PRESSAVG: 41254500 -43.0422 -9.90033 36.1267 -9.90033 23.7482 -44.1099 36.1267 -44.1099 -2.57207 GPRESSAVG: 41254500 -42.1896 -9.09605 34.9339 -9.95892 23.1429 -43.6236 34.9208 -44.3566 -1.9848 TIMING: 41254500 CPU: 23794.2, 0.0092104/step Wall: 23794.2, 0.0092104/step, 22.3749 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41254500 1869.7234 10512.1788 6875.7358 99.8875 -81498.9068 680.6364 0.0000 0.0000 24380.9221 -37079.8229 309.8359 -61460.7450 -36900.7486 310.4153 165.7013 187.0699 350341.9086 -7.2887 -7.0105 WRITING COORDINATES TO DCD FILE AT STEP 41255000 WRITING COORDINATES TO RESTART FILE AT STEP 41255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41255000 -104.259 12.1897 103.19 12.1897 156.925 27.0894 103.19 27.0894 1061.08 GPRESSURE: 41255000 88.6083 -50.8328 -15.8169 11.1744 157.07 41.97 78.0307 102.831 908.059 PRESSAVG: 41255000 -69.678 -7.09035 17.752 -7.09035 44.114 50.7173 17.752 50.7173 -9.03631 GPRESSAVG: 41255000 -69.5813 -10.3059 17.3375 -8.04535 44.4508 49.0292 18.8404 51.0348 -11.5164 TIMING: 41255000 CPU: 23798.8, 0.00928261/step Wall: 23798.8, 0.00928261/step, 22.549 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41255000 1886.2382 10405.1194 6900.1869 96.9322 -81867.0538 843.4703 0.0000 0.0000 24281.9252 -37453.1814 308.5779 -61735.1066 -37272.1347 309.5575 371.2472 384.5792 350198.4234 -11.5335 -12.2156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41255000 LDB: ============= START OF LOAD BALANCING ============== 23804.1 LDB: ============== END OF LOAD BALANCING =============== 23804.1 LDB: =============== DONE WITH MIGRATION ================ 23804.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23804.4 LDB: Largest compute 3310 load 0.042549 is 12.9% of average load 0.329746 LDB: Average compute 0.011254 is 3.4% of average load 0.329746 LDB: TIME 23804.4 LOAD: AVG 0.329746 MAX 0.352334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23804.4 LOAD: AVG 0.329746 MAX 0.352334 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23804.4 LOAD: AVG 0.329746 MAX 0.347462 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23804.4 LDB: =============== DONE WITH MIGRATION ================ 23804.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41255500 5.56901 -63.2624 -183.773 -63.2624 -170.771 233.28 -183.773 233.28 -413.758 GPRESSURE: 41255500 155.984 -149.961 -3.87573 -84.8671 -298.902 298.737 -357.092 119.425 -457.057 PRESSAVG: 41255500 -75.5591 4.27641 43.0944 4.27641 76.5958 34.1786 43.0944 34.1786 39.7415 GPRESSAVG: 41255500 -76.7623 6.06893 42.4871 6.99821 77.1755 34.9331 43.5781 32.3064 39.8114 TIMING: 41255500 CPU: 23803.5, 0.00925424/step Wall: 23803.5, 0.00925424/step, 22.4788 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41255500 1857.9856 10494.7714 6920.3304 87.7436 -81701.9642 564.6413 0.0000 0.0000 24442.7118 -37333.7800 310.6212 -61776.4918 -37158.0277 309.5983 -192.9866 -199.9918 350419.8147 13.5927 13.4082 PRESSURE: 41256000 -137.802 141.902 -89.7491 141.902 -382.746 -250.477 -89.7491 -250.477 -539.144 GPRESSURE: 41256000 -98.6976 -129.249 -50.8879 82.6359 -343.411 -259.853 -94.6653 -136.867 -552.18 PRESSAVG: 41256000 32.3385 7.90147 -46.099 7.90147 57.7016 -40.5237 -46.099 -40.5237 -6.91766 GPRESSAVG: 41256000 32.614 6.57733 -45.4486 5.39746 57.9515 -40.1732 -46.4667 -40.4864 -7.54426 TIMING: 41256000 CPU: 23808.1, 0.00921127/step Wall: 23808.1, 0.00921127/step, 22.3732 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41256000 1871.1866 10479.7223 6884.9379 97.0076 -81380.2952 619.2049 0.0000 0.0000 24275.8674 -37152.3685 308.5009 -61428.2359 -36976.3055 309.6112 -353.2305 -331.4296 350455.8581 27.7075 27.6737 PRESSURE: 41256500 34.0052 -76.6669 -162.958 -76.667 -274.781 104.346 -162.958 104.346 -81.6504 GPRESSURE: 41256500 22.2642 -105.129 -265.054 -233.363 -177.404 -9.87176 -217.852 98.0227 -100.972 PRESSAVG: 41256500 29.3293 74.1687 -1.33532 74.1687 -10.8162 -43.5454 -1.33532 -43.5454 22.7949 GPRESSAVG: 41256500 28.3217 73.8526 -0.0651116 74.919 -10.9908 -44.6625 -3.63152 -46.1598 19.5763 TIMING: 41256500 CPU: 23812.7, 0.00918619/step Wall: 23812.7, 0.00918619/step, 22.3109 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41256500 1909.8681 10459.2047 6838.9197 86.1185 -81443.6612 834.1364 0.0000 0.0000 24304.9768 -37010.4368 308.8708 -61315.4137 -36823.7535 309.5772 -107.4754 -85.3708 351362.9889 13.7694 12.3024 LDB: ============= START OF LOAD BALANCING ============== 23818.8 LDB: ============== END OF LOAD BALANCING =============== 23818.8 LDB: =============== DONE WITH MIGRATION ================ 23818.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23819.2 LDB: Largest compute 3380 load 0.042473 is 12.9% of average load 0.330152 LDB: Average compute 0.011263 is 3.4% of average load 0.330152 LDB: TIME 23819.2 LOAD: AVG 0.330152 MAX 0.357638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23819.2 LOAD: AVG 0.330152 MAX 0.357638 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23819.2 LOAD: AVG 0.330152 MAX 0.347671 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23819.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23819.2 PRESSURE: 41257000 -254.159 518.081 299.594 518.081 -540.111 -20.1492 299.594 -20.1492 -233.296 GPRESSURE: 41257000 -236.815 477.651 309.617 441.71 -555.371 -134.656 488.15 -8.7759 -179.196 PRESSAVG: 41257000 55.6146 -0.449629 60.0602 -0.449629 11.4364 35.3671 60.0602 35.3671 -3.01115 GPRESSAVG: 41257000 57.3254 0.112673 60.8114 -2.80908 9.13569 34.3272 62.0284 37.8303 -2.35932 TIMING: 41257000 CPU: 23817.3, 0.00926428/step Wall: 23817.3, 0.00926428/step, 22.4993 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41257000 1955.7664 10444.8764 6877.3357 84.5051 -81339.5811 546.2204 0.0000 0.0000 24514.8902 -36915.9869 311.5384 -61430.8771 -36736.9873 311.5708 -342.5221 -323.7940 350729.1867 21.3466 21.3672 PRESSURE: 41257500 152.251 -293.119 -294.629 -293.119 124.849 100.144 -294.629 100.144 -195.813 GPRESSURE: 41257500 111.198 -109.73 -340.842 -330.568 119.405 106.485 -258.495 84.2941 -37.4976 PRESSAVG: 41257500 -18.9067 4.15079 -20.8657 4.15079 1.24711 -36.2332 -20.8657 -36.2332 5.44089 GPRESSAVG: 41257500 -18.8436 5.16479 -22.1972 5.33621 1.94703 -36.4258 -19.6142 -37.2099 4.88069 TIMING: 41257500 CPU: 23821.9, 0.00920167/step Wall: 23821.9, 0.00920167/step, 22.346 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41257500 1896.5554 10499.0013 6854.6548 88.2101 -81575.1626 849.4154 0.0000 0.0000 24515.3720 -36871.9536 311.5445 -61387.3255 -36682.3665 311.1705 27.0955 64.3686 353418.9452 -4.0729 -4.0053 PRESSURE: 41258000 520.826 153.613 311.475 153.613 -260.405 -281.184 311.475 -281.184 -158.91 GPRESSURE: 41258000 519.871 159.057 203.512 -55.1127 -173.484 -396.153 283.461 -261.292 -183.167 PRESSAVG: 41258000 16.6083 40.1129 -12.6906 40.1129 4.87323 3.656 -12.6906 3.656 -7.08863 GPRESSAVG: 41258000 16.929 39.0803 -11.5183 40.6172 4.80476 2.93369 -14.411 1.41897 -4.57767 TIMING: 41258000 CPU: 23826.5, 0.00927869/step Wall: 23826.5, 0.00927869/step, 22.5317 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41258000 1918.5570 10333.9332 6822.8700 89.3813 -81471.5258 813.6088 0.0000 0.0000 24678.4252 -36814.7502 313.6166 -61493.1754 -36630.6601 311.3105 33.8371 54.4067 351087.1772 4.7976 5.7187 PRESSURE: 41258500 734.886 147.369 192.761 147.369 56.3239 90.6999 192.761 90.6999 43.1226 GPRESSURE: 41258500 723.964 212.663 241.773 122.838 81.5206 3.10048 167.684 30.5399 52.6197 PRESSAVG: 41258500 41.6995 92.5459 -58.5875 92.5459 -29.5244 -59.405 -58.5875 -59.405 0.32328 GPRESSAVG: 41258500 40.5796 91.9134 -59.7739 91.2423 -28.1137 -59.9586 -57.7267 -60.2041 1.12629 TIMING: 41258500 CPU: 23831.1, 0.00922481/step Wall: 23831.1, 0.00922481/step, 22.3996 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41258500 1897.2098 10470.2622 6876.7657 86.3762 -81395.7648 752.1507 0.0000 0.0000 24333.8651 -36979.1351 309.2379 -61313.0003 -36806.6396 310.5599 278.1108 286.0347 351553.8266 4.1661 4.5307 LDB: ============= START OF LOAD BALANCING ============== 23833.6 LDB: ============== END OF LOAD BALANCING =============== 23833.6 LDB: =============== DONE WITH MIGRATION ================ 23833.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23834 LDB: Largest compute 282 load 0.040096 is 12.2% of average load 0.328671 LDB: Average compute 0.011197 is 3.4% of average load 0.328671 LDB: TIME 23834 LOAD: AVG 0.328671 MAX 0.349349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23834 LOAD: AVG 0.328671 MAX 0.349349 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23834 LOAD: AVG 0.328671 MAX 0.346167 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23834 LDB: =============== DONE WITH MIGRATION ================ 23834 Info: useSync: 1 useProxySync: 0 PRESSURE: 41259000 371.227 229.898 371.683 229.898 -421.912 396.232 371.683 396.232 -278.077 GPRESSURE: 41259000 228.874 231.048 284.466 83.7752 -207.954 184.85 414.849 357.58 -269.094 PRESSAVG: 41259000 -21.1327 31.3105 29.7413 31.3105 -9.72788 -73.7379 29.7413 -73.7379 -10.0971 GPRESSAVG: 41259000 -19.2003 31.8869 30.0067 33.3498 -11.44 -74.2246 29.2431 -72.9701 -10.2882 TIMING: 41259000 CPU: 23835.8, 0.00927209/step Wall: 23835.8, 0.00927209/step, 22.5132 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41259000 1916.2431 10555.4414 6882.3709 92.4694 -81443.7150 547.1838 0.0000 0.0000 24380.4224 -37069.5841 309.8296 -61450.0065 -36893.7063 311.1035 -109.5871 -82.7245 351114.8233 -13.6526 -13.6428 PRESSURE: 41259500 -717.794 79.9444 51.7548 79.9444 -460.46 265.615 51.7548 265.615 -388.958 GPRESSURE: 41259500 -748.208 0.788136 69.7153 64.5986 -463.452 236.341 12.7463 406.38 -297.557 PRESSAVG: 41259500 31.1734 38.5534 30.0245 38.5534 -9.15744 35.6856 30.0245 35.6856 5.12956 GPRESSAVG: 41259500 30.8652 38.4876 31.513 39.5025 -9.81723 36.9221 30.8436 34.6885 5.16985 TIMING: 41259500 CPU: 23840.4, 0.00922295/step Wall: 23840.4, 0.00922295/step, 22.3926 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41259500 1920.0191 10395.0077 6862.0680 85.3437 -81317.7737 469.8320 0.0000 0.0000 24492.8461 -37092.6572 311.2583 -61585.5033 -36920.7229 310.1976 -522.4039 -503.0725 350601.3164 9.0485 8.7393 WRITING COORDINATES TO DCD FILE AT STEP 41260000 WRITING COORDINATES TO RESTART FILE AT STEP 41260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41260000 -83.4088 -262.569 -166.918 -262.569 -330.229 -208.29 -166.918 -208.29 -37.983 GPRESSURE: 41260000 -56.0371 -40.7503 -112.636 -552.3 -448.426 -172.725 -36.7702 -81.1429 82.8466 PRESSAVG: 41260000 53.7213 26.4922 31.2552 26.4922 -33.2925 7.31906 31.2552 7.31906 1.73285 GPRESSAVG: 41260000 51.5354 25.7742 29.5198 27.5019 -33.3391 7.41816 31.8865 7.14454 2.76089 TIMING: 41260000 CPU: 23845, 0.00933272/step Wall: 23845, 0.00933272/step, 22.6578 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41260000 1940.5059 10464.8052 6827.4423 91.6546 -81192.3033 518.5264 0.0000 0.0000 24348.4045 -37000.9645 309.4227 -61349.3690 -36828.2991 309.6572 -150.5401 -140.5390 351847.5910 7.3872 6.9857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41260000 LDB: ============= START OF LOAD BALANCING ============== 23848.4 LDB: ============== END OF LOAD BALANCING =============== 23848.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23848.4 LDB: ============= START OF LOAD BALANCING ============== 23848.8 LDB: Largest compute 1140 load 0.042308 is 12.9% of average load 0.328920 LDB: Average compute 0.011203 is 3.4% of average load 0.328920 LDB: TIME 23848.8 LOAD: AVG 0.32892 MAX 0.354511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23848.8 LOAD: AVG 0.32892 MAX 0.354511 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23848.8 LOAD: AVG 0.32892 MAX 0.346048 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23848.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23848.8 PRESSURE: 41260500 679.267 -111.129 108.05 -111.129 392.438 231.488 108.05 231.488 -50.5678 GPRESSURE: 41260500 746.611 -161.93 77.9061 -185.911 390.586 219.401 189.899 10.6077 -64.7851 PRESSAVG: 41260500 17.9538 58.4198 11.841 58.4198 -59.041 36.4593 11.841 36.4593 -16.0105 GPRESSAVG: 41260500 17.5608 56.7429 11.6977 59.0578 -59.4982 38.0025 10.6587 34.7559 -17.1131 TIMING: 41260500 CPU: 23849.7, 0.0092178/step Wall: 23849.7, 0.0092178/step, 22.3775 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41260500 1898.2420 10496.9894 6842.5667 96.5985 -81613.8565 909.0551 0.0000 0.0000 24417.4358 -36952.9690 310.3000 -61370.4048 -36780.3738 310.6930 340.3793 357.4705 351152.3356 -19.0326 -19.6835 PRESSURE: 41261000 104.09 -43.8726 -179.508 -43.8726 -120.513 -344.703 -179.508 -344.703 98.9357 GPRESSURE: 41261000 317.279 -23.7456 -237.305 70.4298 -179.759 -438.15 -55.5687 -412.289 -4.94112 PRESSAVG: 41261000 0.164429 62.4003 36.639 62.4003 17.6377 80.2647 36.639 80.2647 19.0837 GPRESSAVG: 41261000 -0.142699 62.0292 36.8174 62.1596 19.7143 77.967 36.9679 82.9004 17.1885 TIMING: 41261000 CPU: 23854.3, 0.00923141/step Wall: 23854.3, 0.00923141/step, 22.4093 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41261000 1887.2851 10444.8911 6862.6448 83.7278 -81319.4609 561.8438 0.0000 0.0000 24480.2473 -36998.8209 311.0982 -61479.0683 -36829.0410 310.7141 27.5042 44.1929 351197.5141 12.2953 12.2534 PRESSURE: 41261500 -128.257 39.0141 -40.2993 39.0141 -72.9542 -55.7756 -40.2993 -55.7756 -194.372 GPRESSURE: 41261500 -83.2962 48.1112 -137.662 81.2299 23.9099 -296.465 -227.095 32.0304 -305.35 PRESSAVG: 41261500 61.5848 -6.29996 -41.3099 -6.29996 -64.839 76.9593 -41.3099 76.9593 3.8958 GPRESSAVG: 41261500 62.4153 -1.9543 -43.0072 -7.50127 -66.2236 76.5734 -41.3464 75.6757 3.31333 TIMING: 41261500 CPU: 23858.9, 0.00922804/step Wall: 23858.9, 0.00922804/step, 22.3998 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41261500 1934.5989 10370.4413 6912.4174 87.9832 -81325.8903 672.6172 0.0000 0.0000 24332.4978 -37015.3346 309.2205 -61347.8324 -36835.4443 310.2453 -131.8612 -121.5789 352302.1335 0.2139 -0.1650 LDB: ============= START OF LOAD BALANCING ============== 23863.2 LDB: ============== END OF LOAD BALANCING =============== 23863.2 LDB: =============== DONE WITH MIGRATION ================ 23863.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23863.6 LDB: Largest compute 1590 load 0.041480 is 12.6% of average load 0.328335 LDB: Average compute 0.011222 is 3.4% of average load 0.328335 LDB: TIME 23863.6 LOAD: AVG 0.328335 MAX 0.360266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23863.6 LOAD: AVG 0.328335 MAX 0.360266 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23863.6 LOAD: AVG 0.328335 MAX 0.346017 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23863.6 LDB: =============== DONE WITH MIGRATION ================ 23863.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41262000 313.536 -149.793 -7.72584 -149.793 187.359 197.96 -7.72584 197.96 -120.18 GPRESSURE: 41262000 425.073 -239.013 25.7302 -230.635 224.896 105.717 11.1801 286.413 -200.378 PRESSAVG: 41262000 46.5393 -10.772 -31.3489 -10.772 -22.5941 -6.67609 -31.3489 -6.67609 23.8364 GPRESSAVG: 41262000 45.3723 -10.6423 -30.4494 -11.949 -21.8467 -6.80527 -30.3248 -6.41917 23.2801 TIMING: 41262000 CPU: 23863.5, 0.00927678/step Wall: 23863.5, 0.00927678/step, 22.5168 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41262000 1930.1255 10526.7090 6854.4536 94.9197 -81826.5154 1004.5471 0.0000 0.0000 24447.7804 -36967.9802 310.6856 -61415.7606 -36789.9566 309.7653 126.9051 149.8637 351462.7688 15.9272 15.6019 PRESSURE: 41262500 415.113 -180.298 -144.607 -180.298 -127.195 147.462 -144.607 147.462 -113.382 GPRESSURE: 41262500 371.835 -210.571 -62.5684 -159.77 -92.3352 43.5314 -101.841 203.838 -60.7595 PRESSAVG: 41262500 34.3732 -9.82747 -61.218 -9.82747 0.797457 43.2407 -61.218 43.2407 -20.606 GPRESSAVG: 41262500 33.5182 -8.66423 -61.0109 -9.62598 1.04126 44.7981 -60.9082 43.0571 -20.3052 TIMING: 41262500 CPU: 23868.2, 0.00926222/step Wall: 23868.2, 0.00926222/step, 22.4802 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41262500 1888.7771 10377.7972 6930.3130 97.6121 -81385.5633 738.2963 0.0000 0.0000 24358.3930 -36994.3746 309.5496 -61352.7676 -36818.1462 310.3256 58.1787 72.9134 351502.6848 4.8549 4.7514 PRESSURE: 41263000 182.752 -60.0728 26.669 -60.0728 -436.326 -131.989 26.669 -131.989 -416.157 GPRESSURE: 41263000 -43.2581 -109.579 25.6884 9.00635 -285.814 -272.468 118.411 11.9338 -321.646 PRESSAVG: 41263000 45.0343 -34.4234 -0.951274 -34.4234 -17.6445 5.63783 -0.951274 5.63783 -23.5097 GPRESSAVG: 41263000 43.807 -36.5495 0.51343 -35.283 -17.8806 4.64352 -1.10385 6.76874 -25.0398 TIMING: 41263000 CPU: 23872.8, 0.00927095/step Wall: 23872.8, 0.00927094/step, 22.5001 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41263000 1918.4221 10524.9620 6875.9407 79.0408 -81829.0429 977.2095 0.0000 0.0000 24534.9085 -36918.5594 311.7928 -61453.4679 -36737.0485 310.4512 -223.2435 -216.9060 350297.0500 1.2934 0.2956 LDB: ============= START OF LOAD BALANCING ============== 23878 LDB: ============== END OF LOAD BALANCING =============== 23878 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23878 LDB: ============= START OF LOAD BALANCING ============== 23878.4 LDB: Largest compute 1084 load 0.043320 is 13.2% of average load 0.328479 LDB: Average compute 0.011180 is 3.4% of average load 0.328479 LDB: TIME 23878.4 LOAD: AVG 0.328479 MAX 0.362124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23878.4 LOAD: AVG 0.328479 MAX 0.362124 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23878.4 LOAD: AVG 0.328479 MAX 0.345623 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23878.4 LDB: =============== DONE WITH MIGRATION ================ 23878.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41263500 -48.2831 -1.44651 -114.556 -1.44651 -11.7429 -65.9429 -114.556 -65.9429 -329.063 GPRESSURE: 41263500 -79.8294 -14.3885 -79.7832 248.986 144.822 -174.764 -317.05 -253.084 -444.066 PRESSAVG: 41263500 -36.6597 -27.5423 50.6652 -27.5423 50.8231 -30.9639 50.6652 -30.9639 5.80831 GPRESSAVG: 41263500 -36.9567 -25.811 50.5824 -25.4274 49.9187 -30.2296 49.5117 -33.4791 5.43501 TIMING: 41263500 CPU: 23877.4, 0.00930938/step Wall: 23877.4, 0.00930938/step, 22.5921 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41263500 2000.8888 10534.4337 6946.5199 89.7674 -81705.1000 616.5842 0.0000 0.0000 24338.0447 -37178.8612 309.2910 -61516.9059 -37004.1659 311.4212 -129.6963 -126.3576 349981.0129 6.6573 6.1323 PRESSURE: 41264000 -449.748 -29.3834 188.923 -29.3834 -457.525 -446.158 188.923 -446.158 -148.349 GPRESSURE: 41264000 -162.585 -116.235 294.992 -84.88 -620.965 -446.958 53.331 -304.03 -208.024 PRESSAVG: 41264000 -36.0317 -4.75907 102.978 -4.75907 -9.76526 11.7861 102.978 11.7861 -7.26334 GPRESSAVG: 41264000 -34.8755 -2.5848 100.274 -5.71794 -8.44693 11.0823 103.579 11.6118 -5.95498 TIMING: 41264000 CPU: 23882.1, 0.00922104/step Wall: 23882.1, 0.00922104/step, 22.3764 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41264000 1967.1582 10436.1194 6909.7532 85.7070 -81417.8944 580.4651 0.0000 0.0000 24180.7087 -37257.9829 307.2916 -61438.6916 -37088.6211 309.8253 -351.8741 -330.5246 352025.9923 -17.6868 -16.4258 PRESSURE: 41264500 155.493 192.547 -247.707 192.547 109.955 -46.2845 -247.707 -46.2845 -177.593 GPRESSURE: 41264500 92.4944 129.587 -271.518 266.785 178.599 -8.28024 -288.713 -143.814 -127.101 PRESSAVG: 41264500 -15.2894 13.5287 48.8908 13.5287 20.9712 -11.2142 48.8908 -11.2142 -1.06106 GPRESSAVG: 41264500 -15.6575 14.688 48.7014 13.3299 20.4978 -10.3385 51.4668 -12.1307 0.285182 TIMING: 41264500 CPU: 23886.7, 0.00928895/step Wall: 23886.7, 0.00928895/step, 22.5399 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41264500 1903.1819 10395.0383 6904.4689 88.9224 -81528.4586 717.4263 0.0000 0.0000 24354.4263 -37164.9945 309.4992 -61519.4208 -36982.0956 309.2113 29.2853 47.9972 349826.2967 1.5403 1.7085 LDB: ============= START OF LOAD BALANCING ============== 23892.9 LDB: ============== END OF LOAD BALANCING =============== 23892.9 LDB: =============== DONE WITH MIGRATION ================ 23892.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23893.2 LDB: Largest compute 3084 load 0.042804 is 13.0% of average load 0.329161 LDB: Average compute 0.011251 is 3.4% of average load 0.329161 LDB: TIME 23893.2 LOAD: AVG 0.329161 MAX 0.349636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23893.2 LOAD: AVG 0.329161 MAX 0.349636 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23893.2 LOAD: AVG 0.329161 MAX 0.346968 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23893.2 LDB: =============== DONE WITH MIGRATION ================ 23893.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41265000 -335.506 -214.037 35.1847 -214.037 -833.094 429.903 35.1847 429.903 -589.708 GPRESSURE: 41265000 -459.706 -52.121 131.722 -353.275 -768.949 435.97 113.768 358.482 -544.268 PRESSAVG: 41265000 -30.3972 -22.323 42.6578 -22.323 52.2504 2.71227 42.6578 2.71227 -5.09099 GPRESSAVG: 41265000 -28.774 -24.9223 42.1775 -20.5454 52.395 1.76752 42.7838 4.0054 -4.78868 TIMING: 41265000 CPU: 23891.3, 0.00927595/step Wall: 23891.3, 0.00927595/step, 22.5071 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41265000 1962.8563 10436.3744 6857.2968 87.9283 -81347.2217 359.3490 0.0000 0.0000 24481.5498 -37161.8673 311.1147 -61643.4170 -36978.4039 309.1473 -586.1027 -590.9743 350579.9818 5.5874 6.2774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41265000 WRITING COORDINATES TO DCD FILE AT STEP 41265000 WRITING COORDINATES TO RESTART FILE AT STEP 41265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41265500 -174.885 -126.237 -198.255 -126.237 -182.362 -28.2716 -198.255 -28.2716 -24.6644 GPRESSURE: 41265500 -234.352 -9.50743 -119.951 12.7038 -69.2553 -13.1082 -217 -260.944 -25.6796 PRESSAVG: 41265500 -5.28577 -36.1133 28.9139 -36.1133 43.5034 41.6572 28.9139 41.6572 -0.929767 GPRESSAVG: 41265500 -5.83387 -34.2788 28.3817 -35.8737 44.1336 44.2616 29.6331 41.9591 -3.23895 TIMING: 41265500 CPU: 23896, 0.00925354/step Wall: 23896, 0.00925354/step, 22.4514 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41265500 1918.7409 10382.3699 6839.5188 91.7938 -81200.3596 551.1320 0.0000 0.0000 24510.4237 -36906.3805 311.4817 -61416.8042 -36718.7228 311.3321 -127.3039 -109.7622 350735.4927 12.4293 11.6869 PRESSURE: 41266000 425.256 583.271 -187.881 583.271 -204.014 182.525 -187.881 182.525 161.687 GPRESSURE: 41266000 302.426 610.607 -150.677 425.103 -90.8548 129.757 -188.518 104.66 278.265 PRESSAVG: 41266000 16.5071 -6.64145 -15.8866 -6.64145 -20.8348 37.8912 -15.8866 37.8912 2.34594 GPRESSAVG: 41266000 15.6072 -5.30718 -14.1711 -7.29226 -21.4786 37.8192 -16.6973 39.2772 3.08854 TIMING: 41266000 CPU: 23900.6, 0.00924548/step Wall: 23900.6, 0.00924548/step, 22.4306 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41266000 1919.1417 10418.8402 6870.7303 86.8133 -81066.8096 523.5589 0.0000 0.0000 24297.8056 -36949.9196 308.7797 -61247.7252 -36758.7813 311.6149 127.6429 163.2789 350816.0538 -0.6606 -0.9276 PRESSURE: 41266500 -244.662 156.612 4.43908 156.612 -63.2241 167.76 4.43908 167.76 -413.308 GPRESSURE: 41266500 -232.86 245.335 15.8325 233.501 -44.332 67.9291 -58.9378 311.51 -359.134 PRESSAVG: 41266500 -16.5026 36.78 22.9643 36.78 15.7906 -8.43395 22.9643 -8.43395 -12.3244 GPRESSAVG: 41266500 -14.9132 36.9267 23.5106 35.9805 15.3968 -9.31927 23.7726 -7.62446 -11.4341 TIMING: 41266500 CPU: 23905.2, 0.00926028/step Wall: 23905.2, 0.00926028/step, 22.4652 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41266500 1947.5647 10432.0441 6875.6564 87.8661 -81343.9386 651.0617 0.0000 0.0000 24471.8537 -36877.8919 310.9915 -61349.7457 -36697.4106 311.1518 -240.3982 -212.1088 351989.5820 -4.3455 -3.6502 LDB: ============= START OF LOAD BALANCING ============== 23907.7 LDB: ============== END OF LOAD BALANCING =============== 23907.7 LDB: =============== DONE WITH MIGRATION ================ 23907.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23908 LDB: Largest compute 1084 load 0.041562 is 12.6% of average load 0.328798 LDB: Average compute 0.011187 is 3.4% of average load 0.328798 LDB: TIME 23908.1 LOAD: AVG 0.328798 MAX 0.352094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23908.1 LOAD: AVG 0.328798 MAX 0.352094 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23908.1 LOAD: AVG 0.328798 MAX 0.346488 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23908.1 LDB: =============== DONE WITH MIGRATION ================ 23908.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41267000 -111.952 -202.482 77.1773 -202.482 -266.967 -362.032 77.1773 -362.032 387.117 GPRESSURE: 41267000 -138.455 -199.716 125.453 -283.109 -190.904 -337.172 70.5895 -250.806 396.702 PRESSAVG: 41267000 -70.3282 -6.87427 21.862 -6.87427 25.9876 -21.9754 21.862 -21.9754 6.58194 GPRESSAVG: 41267000 -69.9137 -9.02516 21.6385 -4.61877 26.4648 -22.3062 20.8681 -20.8304 5.72917 TIMING: 41267000 CPU: 23909.8, 0.00925338/step Wall: 23909.8, 0.00925338/step, 22.4471 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41267000 1856.5482 10368.0258 6932.8404 87.8657 -81757.7896 781.4073 0.0000 0.0000 24454.9291 -37276.1732 310.7764 -61731.1022 -37095.2853 310.2782 2.7324 22.4478 350016.8527 -12.5862 -12.5733 PRESSURE: 41267500 -423.318 -98.271 -181.256 -98.271 -712.33 -14.0659 -181.256 -14.0659 -1073.55 GPRESSURE: 41267500 -439.831 -188.479 -36.7707 -22.436 -761.002 -161.205 -175.13 40.1089 -970.125 PRESSAVG: 41267500 -22.6843 -5.92626 41.519 -5.92626 -39.9814 -19.5385 41.519 -19.5385 -36.3676 GPRESSAVG: 41267500 -22.7384 -4.96506 40.3139 -7.17805 -39.5542 -20.5187 38.1267 -18.7529 -35.6566 TIMING: 41267500 CPU: 23914.5, 0.00926412/step Wall: 23914.5, 0.00926412/step, 22.4719 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41267500 1925.5331 10485.3907 6851.6280 99.0030 -81561.3690 577.1273 0.0000 0.0000 24280.2786 -37342.4083 308.5569 -61622.6869 -37165.9370 308.2903 -736.4010 -723.6527 351862.0871 -33.0111 -32.6497 PRESSURE: 41268000 -544.098 389.925 -43.817 389.925 -103.424 -230.329 -43.817 -230.329 -93.0302 GPRESSURE: 41268000 -655.254 286.617 66.8196 317.768 -86.0739 -104.387 -72.8713 -360.499 -2.86308 PRESSAVG: 41268000 -45.3872 13.2704 -9.1947 13.2704 20.6698 16.058 -9.1947 16.058 5.26221 GPRESSAVG: 41268000 -44.1497 11.237 -7.83271 12.6008 20.2949 16.5595 -8.68457 13.1935 3.99543 TIMING: 41268000 CPU: 23919.1, 0.00922885/step Wall: 23919.1, 0.00922885/step, 22.3851 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41268000 1923.0641 10381.5765 6835.0763 89.6423 -81499.2167 648.7109 0.0000 0.0000 24392.0228 -37229.1238 309.9770 -61621.1466 -37056.3394 308.8116 -246.8505 -248.0636 350176.6570 -6.4851 -6.6198 LDB: ============= START OF LOAD BALANCING ============== 23922.5 LDB: ============== END OF LOAD BALANCING =============== 23922.5 LDB: =============== DONE WITH MIGRATION ================ 23922.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23922.9 LDB: Largest compute 282 load 0.042641 is 13.0% of average load 0.328989 LDB: Average compute 0.011232 is 3.4% of average load 0.328989 LDB: TIME 23922.9 LOAD: AVG 0.328989 MAX 0.353385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23922.9 LOAD: AVG 0.328989 MAX 0.353385 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23922.9 LOAD: AVG 0.328989 MAX 0.346415 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23922.9 LDB: =============== DONE WITH MIGRATION ================ 23922.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41268500 173.569 -285.89 -214.5 -285.89 607.534 202.314 -214.5 202.314 -337.936 GPRESSURE: 41268500 189.295 -196.399 -251.53 32.1399 533.033 250.552 -73.3389 119.411 -293.21 PRESSAVG: 41268500 14.3274 5.91698 17.4036 5.91698 44.0684 18.258 17.4036 18.258 -11.2765 GPRESSAVG: 41268500 13.456 6.69978 18.8597 6.13833 44.1936 19.3638 17.3708 17.3699 -12.4444 TIMING: 41268500 CPU: 23923.7, 0.00927737/step Wall: 23923.7, 0.00927737/step, 22.5015 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41268500 1953.6042 10341.1163 6888.7445 77.2902 -81765.5802 872.8872 0.0000 0.0000 24573.7201 -37058.2176 312.2860 -61631.9377 -36881.2249 309.7954 147.7220 143.0392 350622.7674 15.7064 15.0684 PRESSURE: 41269000 248.971 -77.8288 -50.1242 -77.8288 30.5377 1.29847 -50.1242 1.29847 83.4525 GPRESSURE: 41269000 194.794 17.7476 -57.7632 23.5794 86.5839 124.568 29.1369 63.0993 63.5149 PRESSAVG: 41269000 51.8972 50.0359 7.3434 50.0359 -61.9744 50.1833 7.3434 50.1833 -1.10564 GPRESSAVG: 41269000 50.8772 49.8452 8.88895 49.7984 -62.0421 49.1403 5.48492 51.2866 0.154504 TIMING: 41269000 CPU: 23928.4, 0.00927989/step Wall: 23928.4, 0.00927989/step, 22.5063 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41269000 1886.7861 10453.3992 6877.7891 80.8702 -81310.7434 715.8723 0.0000 0.0000 24501.9101 -36794.1164 311.3735 -61296.0264 -36619.6177 310.6957 120.9870 114.9643 350565.9025 -3.7276 -3.6701 PRESSURE: 41269500 -788.727 -141.369 33.9647 -141.369 -769.31 175.137 33.9647 175.137 -1012.08 GPRESSURE: 41269500 -872.77 -92.7723 16.5432 -213.988 -677.731 333.11 -76.4852 254.041 -960.081 PRESSAVG: 41269500 -22.4091 29.7892 12.9892 29.7892 9.86774 37.8798 12.9892 37.8798 28.885 GPRESSAVG: 41269500 -24.0057 28.2011 12.6204 30.8766 9.79673 40.4975 13.3804 37.6776 29.1064 TIMING: 41269500 CPU: 23933, 0.00923084/step Wall: 23933, 0.00923084/step, 22.3861 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41269500 2006.7704 10471.3023 6784.4066 100.0086 -81143.6342 529.3133 0.0000 0.0000 24393.2296 -36858.6033 309.9923 -61251.8329 -36677.3279 310.0789 -856.7053 -836.8606 352978.8610 5.4479 4.9658 LDB: ============= START OF LOAD BALANCING ============== 23937.3 LDB: ============== END OF LOAD BALANCING =============== 23937.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23937.3 LDB: ============= START OF LOAD BALANCING ============== 23937.7 LDB: Largest compute 1084 load 0.039456 is 12.0% of average load 0.328730 LDB: Average compute 0.011214 is 3.4% of average load 0.328730 LDB: TIME 23937.7 LOAD: AVG 0.32873 MAX 0.35262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23937.7 LOAD: AVG 0.32873 MAX 0.35262 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23937.7 LOAD: AVG 0.32873 MAX 0.3466 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23937.7 LDB: =============== DONE WITH MIGRATION ================ 23937.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41270000 WRITING COORDINATES TO RESTART FILE AT STEP 41270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41270000 324.153 -170.717 -424.753 -170.717 3.95324 -145.349 -424.753 -145.349 131.099 GPRESSURE: 41270000 413.272 -132.53 -390.763 -102.123 117.762 -216.834 -343.51 -125.04 -29.1356 PRESSAVG: 41270000 -35.4027 45.8873 9.03688 45.8873 -22.8863 -33.3655 9.03688 -33.3655 4.14181 GPRESSAVG: 41270000 -34.4185 46.7211 8.35754 46.0631 -23.9701 -34.5023 11.8919 -32.661 3.47107 TIMING: 41270000 CPU: 23937.6, 0.00928302/step Wall: 23937.6, 0.00928302/step, 22.5113 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41270000 1857.0639 10502.5564 6922.3670 85.2522 -81152.4105 417.8447 0.0000 0.0000 24292.4074 -37074.9190 308.7111 -61367.3264 -36899.7264 310.2538 153.0683 167.2994 350550.6190 -18.0490 -18.3058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41270000 PRESSURE: 41270500 293.963 37.0577 -101.185 37.0577 180.864 -48.5976 -101.185 -48.5976 -196.401 GPRESSURE: 41270500 411.029 -45.8036 -71.4386 107.366 244.278 -131.571 -99.3105 -10.8417 -327.113 PRESSAVG: 41270500 -3.68359 -0.951327 -18.0628 -0.951327 -9.31541 -15.5715 -18.0628 -15.5715 -31.7317 GPRESSAVG: 41270500 -4.3939 -2.3392 -19.5474 -1.23672 -9.52729 -16.8458 -17.999 -16.1535 -31.6863 TIMING: 41270500 CPU: 23942.3, 0.00924764/step Wall: 23942.3, 0.00924764/step, 22.4242 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41270500 1904.7141 10416.3727 6908.4781 88.0236 -81562.8942 740.3303 0.0000 0.0000 24406.4372 -37098.5381 310.1602 -61504.9753 -36922.5590 309.7557 92.8083 109.3979 351778.1741 -14.9102 -15.2025 PRESSURE: 41271000 -653.599 163.224 162.343 163.224 -13.8668 67.6053 162.343 67.6053 -458.119 GPRESSURE: 41271000 -524.622 91.5779 165.294 93.2177 -147.77 66.1189 -5.67362 -22.4721 -352.68 PRESSAVG: 41271000 -0.202182 87.8585 -43.6856 87.8585 5.88973 64.7376 -43.6856 64.7376 -17.6296 GPRESSAVG: 41271000 -0.543701 87.8941 -43.6119 88.6638 5.82403 66.5106 -44.9084 65.6487 -17.2075 TIMING: 41271000 CPU: 23946.9, 0.0092796/step Wall: 23946.9, 0.0092796/step, 22.5005 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41271000 1947.5111 10388.7692 6918.1878 91.2466 -81417.0610 676.8697 0.0000 0.0000 24410.7678 -36983.7088 310.2152 -61394.4766 -36809.0247 309.6455 -375.1951 -341.6909 351601.2760 -3.9807 -3.9757 LDB: ============= START OF LOAD BALANCING ============== 23952.1 LDB: ============== END OF LOAD BALANCING =============== 23952.1 LDB: =============== DONE WITH MIGRATION ================ 23952.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23952.5 LDB: Largest compute 454 load 0.041556 is 12.7% of average load 0.327638 LDB: Average compute 0.011198 is 3.4% of average load 0.327638 LDB: TIME 23952.5 LOAD: AVG 0.327638 MAX 0.353464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23952.5 LOAD: AVG 0.327638 MAX 0.353464 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23952.5 LOAD: AVG 0.327638 MAX 0.345047 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23952.5 LDB: =============== DONE WITH MIGRATION ================ 23952.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41271500 -411.791 80.5598 274.038 80.5598 50.3676 125.919 274.038 125.919 9.97954 GPRESSURE: 41271500 -280.334 111.43 300.536 114.487 -18.6573 90.9357 191.128 145.814 4.16851 PRESSAVG: 41271500 -13.0599 -18.5803 -3.14643 -18.5803 -61.7137 41.5681 -3.14643 41.5681 -2.18179 GPRESSAVG: 41271500 -12.0223 -17.773 -2.63987 -20.4765 -61.7962 40.8925 -2.84068 42.6054 -0.883763 TIMING: 41271500 CPU: 23951.5, 0.00930911/step Wall: 23951.5, 0.00930911/step, 22.5707 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41271500 1859.7048 10407.6905 6857.2512 91.5375 -81551.3235 755.0089 0.0000 0.0000 24410.4521 -37169.6784 310.2112 -61580.1306 -36993.4822 309.9895 -117.1480 -98.2742 351529.9332 -25.6518 -24.9007 PRESSURE: 41272000 1.33885 -123.537 -220.973 -123.537 434.523 -46.7777 -220.973 -46.7777 772.982 GPRESSURE: 41272000 75.6314 -98.7785 -45.6952 -48.3716 539.636 -248.323 -324.481 -31.0738 581.143 PRESSAVG: 41272000 -9.08433 16.7266 -24.0081 16.7266 30.2351 11.4085 -24.0081 11.4085 30.4433 GPRESSAVG: 41272000 -9.63885 15.1442 -24.3946 19.4704 32.2192 11.108 -25.0503 11.2365 29.364 TIMING: 41272000 CPU: 23956.2, 0.00921762/step Wall: 23956.2, 0.00921762/step, 22.3476 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41272000 1861.8459 10429.9415 6895.6124 100.7591 -81529.5511 784.7306 0.0000 0.0000 24330.5781 -37126.0834 309.1962 -61456.6616 -36949.1994 310.0442 402.9479 398.8035 350525.5108 17.1980 17.3148 PRESSURE: 41272500 313.057 -227.46 -364.653 -227.46 -275.137 -427.176 -364.653 -427.176 217.142 GPRESSURE: 41272500 379.578 -149.364 -230.895 6.75937 -337.794 -277.249 -329.369 -393.745 252.952 PRESSAVG: 41272500 21.6141 -44.8832 -32.352 -44.8832 -35.9894 -12.1511 -32.352 -12.1511 -1.04735 GPRESSAVG: 41272500 23.1964 -43.2202 -31.5981 -45.399 -36.6937 -11.2986 -30.1324 -12.9753 0.876709 TIMING: 41272500 CPU: 23960.8, 0.0092539/step Wall: 23960.8, 0.0092539/step, 22.4343 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41272500 1935.3975 10467.3348 6911.0516 100.8941 -81515.1018 612.5050 0.0000 0.0000 24276.2960 -37211.6228 308.5063 -61487.9188 -37031.4368 310.2447 85.0207 98.2452 350574.5647 -5.1409 -4.2069 LDB: ============= START OF LOAD BALANCING ============== 23967 LDB: ============== END OF LOAD BALANCING =============== 23967 LDB: =============== DONE WITH MIGRATION ================ 23967 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23967.3 LDB: Largest compute 3084 load 0.043218 is 13.1% of average load 0.328670 LDB: Average compute 0.011223 is 3.4% of average load 0.328670 LDB: TIME 23967.3 LOAD: AVG 0.32867 MAX 0.350497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23967.3 LOAD: AVG 0.32867 MAX 0.350497 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23967.3 LOAD: AVG 0.32867 MAX 0.346503 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23967.3 LDB: =============== DONE WITH MIGRATION ================ 23967.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41273000 416.162 239.656 -100.859 239.656 356.96 -203.976 -100.859 -203.976 456.5 GPRESSURE: 41273000 483.711 25.4858 -71.4958 234.981 351.956 -173.051 -103.331 -168.722 468.39 PRESSAVG: 41273000 45.8613 -13.1563 -46.0578 -13.1563 0.658569 -32.5376 -46.0578 -32.5376 -21.6509 GPRESSAVG: 41273000 47.0489 -13.2585 -46.1792 -12.8567 2.14269 -32.5968 -46.6695 -32.2978 -22.3717 TIMING: 41273000 CPU: 23965.4, 0.00932699/step Wall: 23965.4, 0.00932699/step, 22.6102 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41273000 1899.8386 10525.4444 6887.0513 90.8579 -81558.7231 636.6621 0.0000 0.0000 24495.5436 -37023.3253 311.2926 -61518.8688 -36849.2364 310.1106 409.8744 434.6857 350246.7246 8.2897 8.9400 PRESSURE: 41273500 -288.897 366.151 22.1369 366.151 93.3599 335.235 22.1369 335.235 798.785 GPRESSURE: 41273500 -182.276 226.65 140.165 302.351 186.074 209.306 -182.768 341.997 685.966 PRESSAVG: 41273500 -21.093 30.5695 -47.1648 30.5695 2.46921 -12.287 -47.1648 -12.287 15.1911 GPRESSAVG: 41273500 -21.1215 30.3505 -47.97 31.2046 4.36218 -14.6644 -47.1127 -10.9927 13.4444 TIMING: 41273500 CPU: 23970.1, 0.00922461/step Wall: 23970.1, 0.00922461/step, 22.3607 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41273500 1877.7329 10455.7227 6913.1620 91.1969 -81170.5298 562.1545 0.0000 0.0000 24382.4779 -36888.0829 309.8557 -61270.5609 -36715.9583 311.6555 201.0825 229.9213 349943.9254 -1.1442 -1.1050 PRESSURE: 41274000 -10.2674 61.5946 -259.469 61.5946 -157.244 -358.851 -259.469 -358.851 -199.973 GPRESSURE: 41274000 11.0861 208.981 -135.485 86.3144 -47.4454 -434.762 -395.873 -364.467 -259.127 PRESSAVG: 41274000 -17.0488 -17.388 -14.8077 -17.388 31.4523 78.2944 -14.8077 78.2944 -2.46539 GPRESSAVG: 41274000 -20.2637 -15.3637 -12.9825 -14.6261 30.5668 78.0932 -15.7204 81.0507 -2.82947 TIMING: 41274000 CPU: 23974.7, 0.00929977/step Wall: 23974.7, 0.00929977/step, 22.5416 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41274000 1890.4373 10399.3170 6879.5046 90.2396 -81375.5967 646.6870 0.0000 0.0000 24572.8058 -36896.6053 312.2744 -61469.4111 -36718.6777 310.7656 -122.4946 -98.4956 351070.4587 3.9794 2.4912 PRESSURE: 41274500 75.9681 -55.6594 267.531 -55.6594 313.533 107.313 267.531 107.313 -564.782 GPRESSURE: 41274500 128.828 -135.5 193.08 -156.968 361.377 146.998 -56.6238 -31.5672 -545.238 PRESSAVG: 41274500 -39.1425 -21.9787 0.895717 -21.9787 27.7523 25.7499 0.895717 25.7499 7.86771 GPRESSAVG: 41274500 -39.124 -23.3089 -0.737023 -23.1147 26.2735 24.8555 1.61186 24.509 10.5502 TIMING: 41274500 CPU: 23979.4, 0.00929169/step Wall: 23979.4, 0.00929168/step, 22.5207 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41274500 1941.3611 10520.5432 6892.6735 90.9133 -81449.4046 839.1778 0.0000 0.0000 24300.9018 -36863.8338 308.8190 -61164.7356 -36685.6009 310.8484 -58.4268 -18.3443 349929.2611 -1.1742 -0.7667 LDB: ============= START OF LOAD BALANCING ============== 23981.8 LDB: ============== END OF LOAD BALANCING =============== 23981.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23981.8 LDB: ============= START OF LOAD BALANCING ============== 23982.2 LDB: Largest compute 1338 load 0.040778 is 12.4% of average load 0.328527 LDB: Average compute 0.011231 is 3.4% of average load 0.328527 LDB: TIME 23982.2 LOAD: AVG 0.328527 MAX 0.35458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23982.2 LOAD: AVG 0.328527 MAX 0.35458 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23982.2 LOAD: AVG 0.328527 MAX 0.345919 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23982.2 LDB: =============== DONE WITH MIGRATION ================ 23982.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41275000 WRITING COORDINATES TO RESTART FILE AT STEP 41275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41275000 -374.499 -22.85 -151.391 -22.85 -622.528 -380.483 -151.391 -380.483 -24.7473 GPRESSURE: 41275000 -295.307 -169.456 -123.699 -146.282 -486.16 -279.445 -253.192 -307.793 -182.915 PRESSAVG: 41275000 -19.2751 -8.55501 -7.49866 -8.55501 3.62725 52.8569 -7.49866 52.8569 4.42445 GPRESSAVG: 41275000 -18.5631 -7.90248 -5.73917 -7.30268 3.44302 51.8649 -6.62676 55.3093 3.02346 TIMING: 41275000 CPU: 23984, 0.00930699/step Wall: 23984, 0.00930699/step, 22.5565 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41275000 1893.6436 10469.7387 6914.1542 82.3842 -81440.2928 600.2255 0.0000 0.0000 24643.1447 -36837.0018 313.1683 -61480.1465 -36664.6060 311.0545 -340.5913 -321.4604 349252.8950 -3.7411 -4.0322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41275000 PRESSURE: 41275500 -186.993 -170.417 51.909 -170.417 -21.9474 -67.5653 51.909 -67.5653 -758.751 GPRESSURE: 41275500 -28.8044 -85.6327 46.6071 146.379 -303.922 1.46483 10.5576 18.0188 -634.843 PRESSAVG: 41275500 9.53664 11.2121 -14.4592 11.2121 -54.6303 19.8887 -14.4592 19.8887 -12.4773 GPRESSAVG: 41275500 10.3182 11.6906 -13.1794 12.9252 -53.5788 22.1469 -16.2268 19.8089 -12.456 TIMING: 41275500 CPU: 23988.7, 0.0093175/step Wall: 23988.7, 0.0093175/step, 22.5807 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41275500 1877.6837 10484.2569 6889.2647 87.0956 -81430.1505 570.1156 0.0000 0.0000 24486.1982 -37035.5358 311.1738 -61521.7340 -36849.2935 310.6312 -322.5637 -322.5230 349680.6690 -19.1903 -18.5722 PRESSURE: 41276000 250.487 104.038 -38.5031 104.038 99.0369 301.483 -38.5031 301.483 22.1264 GPRESSURE: 41276000 94.4392 263.522 -195.51 144.57 168.858 383.835 -38.086 560.592 115.507 PRESSAVG: 41276000 9.29015 -25.3771 35.461 -25.3771 15.7507 59.3043 35.461 59.3043 16.2685 GPRESSAVG: 41276000 10.2963 -23.4719 34.4516 -29.1146 17.7408 57.1189 35.6198 61.3929 15.786 TIMING: 41276000 CPU: 23993.3, 0.00926844/step Wall: 23993.3, 0.00926844/step, 22.4605 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41276000 1909.9964 10457.1492 6933.0857 85.7650 -81384.4104 528.9207 0.0000 0.0000 24340.2301 -37129.2633 309.3188 -61469.4934 -36958.9868 309.7044 123.8836 126.2681 349802.9076 13.7698 14.6077 LDB: ============= START OF LOAD BALANCING ============== 23996.7 LDB: ============== END OF LOAD BALANCING =============== 23996.7 LDB: =============== DONE WITH MIGRATION ================ 23996.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23997.1 LDB: Largest compute 1316 load 0.041173 is 12.5% of average load 0.330246 LDB: Average compute 0.011271 is 3.4% of average load 0.330246 LDB: TIME 23997.1 LOAD: AVG 0.330246 MAX 0.355706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 23997.1 LOAD: AVG 0.330246 MAX 0.355706 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 23997.1 LOAD: AVG 0.330246 MAX 0.348041 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 23997.1 LDB: =============== DONE WITH MIGRATION ================ 23997.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41276500 99.3766 -183.685 -370.371 -183.685 -135.586 -212.315 -370.371 -212.315 558.33 GPRESSURE: 41276500 76.7144 -277.833 -343.98 -231.82 -30.564 -104.931 -143.231 -173.367 542.071 PRESSAVG: 41276500 -15.7171 -42.4973 11.7225 -42.4973 2.30548 36.3468 11.7225 36.3468 10.0364 GPRESSAVG: 41276500 -16.4189 -42.6765 14.0784 -42.4663 1.2035 36.7346 11.2391 36.5149 9.59591 TIMING: 41276500 CPU: 23997.9, 0.00925785/step Wall: 23997.9, 0.00925785/step, 22.4336 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41276500 1915.0499 10298.1896 6878.4358 100.6348 -81503.4479 790.2199 0.0000 0.0000 24323.9824 -37196.9355 309.1123 -61520.9179 -37034.5470 308.6157 174.0403 196.0738 350235.1042 -1.1251 -1.8732 PRESSURE: 41277000 -1004.81 -150.109 187.552 -150.109 -96.7332 -28.2634 187.552 -28.2634 -603.513 GPRESSURE: 41277000 -959.789 -42.2425 35.9948 -170.518 -76.0812 49.0061 131.082 87.2342 -592.816 PRESSAVG: 41277000 -18.1878 11.4414 -10.5294 11.4414 48.1914 114.798 -10.5294 114.798 27.7086 GPRESSAVG: 41277000 -17.2623 11.9963 -12.4703 9.34456 50.1368 114.914 -8.28022 113.879 27.7525 TIMING: 41277000 CPU: 24002.6, 0.00924329/step Wall: 24002.6, 0.00924329/step, 22.397 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41277000 1924.9928 10486.8309 6902.6489 85.8205 -81348.9615 462.2342 0.0000 0.0000 24156.2474 -37330.1867 306.9807 -61486.4341 -37164.3247 309.2001 -568.3516 -542.8956 350886.7533 19.2374 20.2090 PRESSURE: 41277500 -139.452 161.011 -8.78152 161.011 5.89436 290.761 -8.78152 290.761 -762.384 GPRESSURE: 41277500 -129.297 245.752 -91.8857 136.703 65.5506 156.574 78.5776 188.868 -754.354 PRESSAVG: 41277500 -65.0341 29.6912 -9.59544 29.6912 76.5504 30.0649 -9.59544 30.0649 -7.23845 GPRESSAVG: 41277500 -66.7526 29.2319 -8.14317 28.1675 77.4478 31.4832 -10.1138 31.4759 -6.26876 TIMING: 41277500 CPU: 24007.2, 0.00929665/step Wall: 24007.2, 0.00929665/step, 22.525 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41277500 1948.8277 10544.4260 6894.7561 91.8408 -81530.1724 544.3255 0.0000 0.0000 24580.8783 -36925.1181 312.3770 -61505.9964 -36747.2637 309.9986 -298.6472 -272.7003 350161.8166 1.4259 1.4755 LDB: ============= START OF LOAD BALANCING ============== 24011.5 LDB: ============== END OF LOAD BALANCING =============== 24011.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24011.5 LDB: ============= START OF LOAD BALANCING ============== 24011.9 LDB: Largest compute 454 load 0.040502 is 12.3% of average load 0.329185 LDB: Average compute 0.011243 is 3.4% of average load 0.329185 LDB: TIME 24011.9 LOAD: AVG 0.329185 MAX 0.352268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24011.9 LOAD: AVG 0.329185 MAX 0.352268 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24011.9 LOAD: AVG 0.329185 MAX 0.346617 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24011.9 LDB: =============== DONE WITH MIGRATION ================ 24011.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41278000 -317.447 -179.674 -82.9341 -179.674 -140.097 288.984 -82.9341 288.984 69.5362 GPRESSURE: 41278000 -414.519 -181.172 -85.9709 -184.529 -163.425 275.003 -61.9164 49.7976 189.572 PRESSAVG: 41278000 -86.326 -45.4034 -18.4419 -45.4034 86.0878 67.5536 -18.4419 67.5536 14.536 GPRESSAVG: 41278000 -86.6409 -47.1369 -19.4865 -44.8396 84.2582 67.672 -18.6193 66.6611 14.9139 TIMING: 41278000 CPU: 24011.9, 0.00930226/step Wall: 24011.9, 0.00930226/step, 22.5373 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41278000 1936.8275 10360.7171 6886.9630 98.5003 -81354.2589 575.1200 0.0000 0.0000 24717.2084 -36778.9225 314.1095 -61496.1310 -36596.9342 311.6156 -129.3358 -129.4572 350335.6757 4.7659 4.1771 PRESSURE: 41278500 -227.518 274.299 61.5313 274.299 206.684 -297.042 61.5313 -297.042 -294.828 GPRESSURE: 41278500 -181.146 228.371 173.258 333.715 170.272 -143.767 -5.2772 -228.195 -245.089 PRESSAVG: 41278500 -12.3496 32.3247 9.2854 32.3247 39.6483 35.7255 9.2854 35.7255 -6.29645 GPRESSAVG: 41278500 -11.7942 35.3899 11.5638 31.0684 41.3922 35.6724 8.62829 35.136 -6.37151 TIMING: 41278500 CPU: 24016.5, 0.00927513/step Wall: 24016.5, 0.00927513/step, 22.4703 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41278500 1889.0908 10360.8600 6890.5784 104.2550 -81379.0476 564.2328 0.0000 0.0000 24344.4328 -37225.5977 309.3722 -61570.0306 -37055.4587 310.8660 -105.2206 -85.3206 349373.1289 7.0007 7.7421 PRESSURE: 41279000 -443.068 -435.663 -280.886 -435.663 -208.99 2.26229 -280.886 2.26229 -107.047 GPRESSURE: 41279000 -412.414 -251.623 -336.542 -318.494 -174.022 -133.593 -310.67 -186.603 -79.8659 PRESSAVG: 41279000 -19.0188 -28.0554 1.36673 -28.0554 2.30448 11.9936 1.36673 11.9936 -21.3577 GPRESSAVG: 41279000 -17.211 -28.3441 -0.468511 -27.6748 1.28213 14.2495 0.469586 8.41005 -20.0357 TIMING: 41279000 CPU: 24021.1, 0.00930915/step Wall: 24021.1, 0.00930915/step, 22.5514 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41279000 1957.7251 10456.4181 6859.7822 86.6691 -81314.1925 478.6143 0.0000 0.0000 24339.2364 -37135.7474 309.3062 -61474.9838 -36951.8380 309.1377 -253.0350 -222.1009 349596.0843 -12.6907 -11.9882 LDB: ============= START OF LOAD BALANCING ============== 24026.4 LDB: ============== END OF LOAD BALANCING =============== 24026.4 LDB: =============== DONE WITH MIGRATION ================ 24026.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24026.8 LDB: Largest compute 3084 load 0.041637 is 12.7% of average load 0.328712 LDB: Average compute 0.011226 is 3.4% of average load 0.328712 LDB: TIME 24026.8 LOAD: AVG 0.328712 MAX 0.368004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24026.8 LOAD: AVG 0.328712 MAX 0.368004 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24026.8 LOAD: AVG 0.328712 MAX 0.346496 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24026.8 LDB: =============== DONE WITH MIGRATION ================ 24026.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41279500 44.8275 -330.363 -162.774 -330.363 -90.9772 -74.566 -162.774 -74.566 -498.482 GPRESSURE: 41279500 -3.06956 -235.216 -342.288 -204.786 -98.9633 -143.91 -17.8716 63.2354 -410.344 PRESSAVG: 41279500 -71.4964 -6.40093 -9.23135 -6.40093 83.726 -15.0875 -9.23135 -15.0875 -12.0062 GPRESSAVG: 41279500 -71.2163 -5.2304 -7.74424 -5.97548 83.7025 -12.9594 -8.65985 -13.7717 -10.7258 TIMING: 41279500 CPU: 24025.8, 0.00935927/step Wall: 24025.8, 0.00935927/step, 22.6715 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41279500 1912.1587 10445.4394 6840.2283 85.1337 -81289.3220 650.1440 0.0000 0.0000 24339.8861 -37016.3317 309.3144 -61356.2177 -36831.7590 309.3530 -181.5438 -170.7924 351658.6652 0.0745 0.5868 WRITING COORDINATES TO DCD FILE AT STEP 41280000 WRITING COORDINATES TO RESTART FILE AT STEP 41280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41280000 391.099 160.943 -328.4 160.943 46.2397 162.074 -328.4 162.074 -253.159 GPRESSURE: 41280000 333.138 174.77 -240.449 62.4653 126.869 193.071 -322.151 240.076 -168.805 PRESSAVG: 41280000 -11.6424 -17.6789 -34.3215 -17.6789 57.3783 -19.5413 -34.3215 -19.5413 -18.6832 GPRESSAVG: 41280000 -12.0684 -20.0681 -34.1672 -17.3782 58.6764 -20.4597 -33.6376 -18.4148 -16.7995 TIMING: 41280000 CPU: 24030.5, 0.00927516/step Wall: 24030.5, 0.00927516/step, 22.4665 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41280000 1931.4529 10452.4758 6855.9405 94.1839 -81672.9017 784.6174 0.0000 0.0000 24468.9384 -37085.2928 310.9545 -61554.2312 -36913.7969 309.7587 61.3934 97.0672 350682.5817 9.0176 9.9362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41280000 PRESSURE: 41280500 -19.2141 -298.152 154.491 -298.152 -8.25935 176.006 154.491 176.006 -35.1156 GPRESSURE: 41280500 141.482 -280.846 65.5709 -216.118 -80.0421 26.7872 43.8555 96.7897 -25.8856 PRESSAVG: 41280500 -0.256638 14.1439 8.42065 14.1439 17.4638 -21.5006 8.42065 -21.5006 12.9315 GPRESSAVG: 41280500 -1.73602 14.095 8.6018 14.7615 18.2205 -18.5003 5.60358 -22.4154 12.2767 TIMING: 41280500 CPU: 24035.1, 0.00923568/step Wall: 24035.1, 0.00923568/step, 22.3696 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41280500 1907.1964 10428.4713 6912.5939 88.3040 -81314.2425 598.4999 0.0000 0.0000 24500.1981 -36878.9790 311.3517 -61379.1772 -36703.0377 310.4476 -20.8630 11.8513 350656.0041 10.0462 9.5871 LDB: ============= START OF LOAD BALANCING ============== 24041.2 LDB: ============== END OF LOAD BALANCING =============== 24041.2 LDB: =============== DONE WITH MIGRATION ================ 24041.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24041.6 LDB: Largest compute 3083 load 0.042012 is 12.7% of average load 0.329630 LDB: Average compute 0.011266 is 3.4% of average load 0.329630 LDB: TIME 24041.6 LOAD: AVG 0.32963 MAX 0.352919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24041.6 LOAD: AVG 0.32963 MAX 0.352919 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24041.6 LOAD: AVG 0.32963 MAX 0.34701 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24041.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24041.6 PRESSURE: 41281000 293.491 -98.6342 -12.8521 -98.6342 -295.349 -111.857 -12.8521 -111.857 182.698 GPRESSURE: 41281000 413.351 33.6535 10.8579 -61.6069 -323.093 -86.6287 -3.07149 -73.9284 100.963 PRESSAVG: 41281000 -57.9956 0.52837 6.044 0.52837 10.2602 4.10399 6.044 4.10399 11.6301 GPRESSAVG: 41281000 -58.1872 -0.48845 7.29512 -1.76077 7.4058 2.97116 6.22144 4.31542 12.4219 TIMING: 41281000 CPU: 24039.7, 0.00928917/step Wall: 24039.7, 0.00928917/step, 22.4978 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41281000 1866.1636 10540.0947 6853.2132 81.8313 -81237.9705 412.3369 0.0000 0.0000 24538.8526 -36945.4782 311.8429 -61484.3308 -36762.4525 310.8327 60.2800 63.7403 349234.8546 -12.0351 -12.7865 PRESSURE: 41281500 133.244 -216.902 -148.9 -216.902 -175.714 -345.071 -148.9 -345.071 -257.292 GPRESSURE: 41281500 9.82356 -217.92 -9.20346 -290.335 -39.2846 -416.184 -105.768 -242.497 -246.782 PRESSAVG: 41281500 -25.8313 -3.92584 29.243 -3.92584 2.18539 -16.0994 29.243 -16.0994 12.47 GPRESSAVG: 41281500 -24.914 -3.18333 30.7212 -6.62267 2.61064 -16.5658 31.7348 -18.8953 10.7207 TIMING: 41281500 CPU: 24044.3, 0.00921327/step Wall: 24044.3, 0.00921327/step, 22.3127 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41281500 1948.7748 10395.0528 6911.3477 84.0724 -81217.4041 575.6002 0.0000 0.0000 24521.1975 -36781.3587 311.6186 -61302.5562 -36602.8120 311.5410 -99.9207 -92.0811 352284.2758 -3.7253 -3.8609 PRESSURE: 41282000 -86.0496 -355.943 55.6917 -355.943 -102.623 230.724 55.6917 230.724 16.7426 GPRESSURE: 41282000 -93.6953 -300.087 -44.536 -289.699 -28.7305 350.573 -122.666 77.2095 8.46955 PRESSAVG: 41282000 24.7382 -94.0946 -28.3065 -94.0946 10.0807 -6.94153 -28.3065 -6.94153 -14.9369 GPRESSAVG: 41282000 24.7817 -95.0157 -29.8732 -95.4066 11.8187 -6.82924 -27.9053 -8.13532 -15.787 TIMING: 41282000 CPU: 24048.9, 0.00921246/step Wall: 24048.9, 0.00921246/step, 22.3095 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41282000 1871.6778 10535.3995 6863.5648 80.4110 -81484.5788 727.9630 0.0000 0.0000 24471.7605 -36933.8022 310.9903 -61405.5627 -36753.7472 311.4488 -57.3099 -37.9854 351712.2771 6.6273 6.9378 PRESSURE: 41282500 -23.1011 106.443 186.195 106.443 120.086 -142.208 186.195 -142.208 -367.882 GPRESSURE: 41282500 -76.9941 85.489 142.585 183.353 117.609 2.60194 86.3869 17.0426 -231.881 PRESSAVG: 41282500 30.1953 -62.4988 -41.1548 -62.4988 50.0732 -26.9425 -41.1548 -26.9425 -10.2582 GPRESSAVG: 41282500 30.9608 -61.8612 -41.8541 -62.1325 49.5486 -26.513 -41.0459 -24.0899 -10.2045 TIMING: 41282500 CPU: 24053.6, 0.00924562/step Wall: 24053.6, 0.00924562/step, 22.3885 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41282500 1895.5358 10457.2679 6863.9611 94.6844 -81324.6692 600.8258 0.0000 0.0000 24537.3108 -36875.0834 311.8233 -61412.3942 -36698.5040 311.3770 -90.2992 -63.7554 352089.0526 23.3367 23.4350 LDB: ============= START OF LOAD BALANCING ============== 24056 LDB: ============== END OF LOAD BALANCING =============== 24056 LDB: =============== DONE WITH MIGRATION ================ 24056 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24056.4 LDB: Largest compute 3084 load 0.039437 is 12.0% of average load 0.327733 LDB: Average compute 0.011209 is 3.4% of average load 0.327733 LDB: TIME 24056.4 LOAD: AVG 0.327733 MAX 0.347649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24056.4 LOAD: AVG 0.327733 MAX 0.347649 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24056.4 LOAD: AVG 0.327733 MAX 0.345528 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24056.4 LDB: =============== DONE WITH MIGRATION ================ 24056.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41283000 -169.525 125.916 103.068 125.916 -590.623 -202.787 103.068 -202.787 -248.719 GPRESSURE: 41283000 -244.533 -1.47512 -48.77 133.796 -593.015 -332.626 207.23 -32.5365 -140.9 PRESSAVG: 41283000 -30.9223 -46.8382 -19.6637 -46.8382 19.2652 -55.2173 -19.6637 -55.2173 -12.1076 GPRESSAVG: 41283000 -31.3355 -45.8438 -20.0976 -46.6869 18.4313 -55.1426 -18.2616 -56.1196 -11.8401 TIMING: 41283000 CPU: 24058.2, 0.00922949/step Wall: 24058.2, 0.00922949/step, 22.3482 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41283000 1934.8878 10517.6856 6818.1658 92.4663 -81358.4519 615.2936 0.0000 0.0000 24357.1203 -37022.8324 309.5335 -61379.9528 -36832.5386 310.4956 -336.2890 -326.1492 350506.9643 -7.9216 -8.2481 PRESSURE: 41283500 477.951 -18.6776 -26.2779 -18.6776 -392.276 -76.4405 -26.2779 -76.4405 225.178 GPRESSURE: 41283500 426.747 -152.549 51.4332 199.361 -343.832 -23.8122 -71.6385 44.7285 312.983 PRESSAVG: 41283500 -14.8094 -72.6433 -6.68842 -72.6433 19.7618 -11.0014 -6.68842 -11.0014 9.6478 GPRESSAVG: 41283500 -14.5058 -74.216 -4.76489 -70.7275 20.245 -10.2705 -7.72521 -13.3684 9.58923 TIMING: 41283500 CPU: 24062.8, 0.00927803/step Wall: 24062.8, 0.00927803/step, 22.4644 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41283500 1883.0384 10379.7638 6877.4411 84.2796 -81507.6384 854.3701 0.0000 0.0000 24367.6477 -37061.0978 309.6672 -61428.7455 -36884.1965 310.6660 103.6175 131.9657 351725.0512 4.8667 5.1095 PRESSURE: 41284000 -105.195 -276.103 -255.622 -276.103 240.253 28.7129 -255.622 28.7129 204.624 GPRESSURE: 41284000 -62.1562 -507.324 -335.394 -221.723 301.951 82.3752 -283.599 -166.185 236.233 PRESSAVG: 41284000 -22.2014 -37.9874 -11.2157 -37.9874 -28.9787 -34.7686 -11.2157 -34.7686 -14.5147 GPRESSAVG: 41284000 -22.1439 -39.571 -13.012 -37.6031 -30.0746 -34.9077 -12.4637 -33.8272 -14.8242 TIMING: 41284000 CPU: 24067.4, 0.00926812/step Wall: 24067.4, 0.00926813/step, 22.4392 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41284000 1954.9218 10408.1323 6899.3152 83.3328 -81310.9971 577.0530 0.0000 0.0000 24371.3775 -37016.8646 309.7146 -61388.2421 -36848.7834 309.8398 113.2274 158.6759 351088.3551 -21.8983 -22.3476 LDB: ============= START OF LOAD BALANCING ============== 24070.8 LDB: ============== END OF LOAD BALANCING =============== 24070.8 LDB: =============== DONE WITH MIGRATION ================ 24070.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24071.2 LDB: Largest compute 3319 load 0.039626 is 12.0% of average load 0.329754 LDB: Average compute 0.011225 is 3.4% of average load 0.329754 LDB: TIME 24071.2 LOAD: AVG 0.329754 MAX 0.362369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24071.2 LOAD: AVG 0.329754 MAX 0.362369 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24071.2 LOAD: AVG 0.329754 MAX 0.34706 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24071.2 LDB: =============== DONE WITH MIGRATION ================ 24071.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41284500 167.711 18.8542 -267.754 18.8542 259.416 133.464 -267.754 133.464 -83.4922 GPRESSURE: 41284500 107.917 -107.424 -166.049 16.3728 335.33 131.184 -314.207 84.632 -50.2405 PRESSAVG: 41284500 -4.70626 -106.838 -28.527 -106.838 24.0621 -66.1337 -28.527 -66.1337 -23.2904 GPRESSAVG: 41284500 -6.49608 -106.469 -27.3894 -106.726 24.6003 -64.7125 -28.8356 -64.912 -23.2403 TIMING: 41284500 CPU: 24072.1, 0.00927749/step Wall: 24072.1, 0.00927749/step, 22.4606 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41284500 1902.7100 10433.7824 6895.6071 83.2421 -81728.6492 755.0016 0.0000 0.0000 24373.2093 -37285.0968 309.7379 -61658.3060 -37102.4078 309.6542 114.5451 131.0019 350596.5984 -1.3115 -1.7120 WRITING COORDINATES TO DCD FILE AT STEP 41285000 WRITING COORDINATES TO RESTART FILE AT STEP 41285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41285000 329.956 60.8772 32.5351 60.8772 620.998 82.8029 32.5351 82.8029 -148.164 GPRESSURE: 41285000 383.486 202.512 140.814 213.064 685.581 101.17 4.17291 -96.9052 -233.53 PRESSAVG: 41285000 26.0523 -54.2132 0.953963 -54.2132 41.5945 36.4066 0.953963 36.4066 11.3883 GPRESSAVG: 41285000 26.6324 -56.318 1.04887 -53.0972 42.0694 36.1381 0.867007 36.7168 10.55 TIMING: 41285000 CPU: 24076.7, 0.00932029/step Wall: 24076.7, 0.00932029/step, 22.5629 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41285000 1897.8391 10432.1804 6899.4809 94.7581 -81354.0451 616.0710 0.0000 0.0000 24534.5129 -36879.2026 311.7878 -61413.7155 -36702.6465 310.4662 267.5966 278.5124 350454.0840 26.3450 26.4173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41285000 PRESSURE: 41285500 -608.009 -131.525 292.459 -131.525 -716.982 33.9378 292.459 33.9378 -103.047 GPRESSURE: 41285500 -496.417 -134.247 364.16 18.162 -692.855 -113.667 324.106 57.51 -189.305 PRESSAVG: 41285500 -3.33068 25.089 36.8735 25.089 24.659 -65.537 36.8735 -65.537 37.6648 GPRESSAVG: 41285500 -3.31128 26.261 38.4971 22.2033 26.838 -64.9138 36.9218 -65.2874 38.7642 TIMING: 41285500 CPU: 24081.4, 0.00934665/step Wall: 24081.4, 0.00934664/step, 22.6254 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41285500 1959.2553 10391.8800 6879.4256 93.8342 -81117.3333 410.8912 0.0000 0.0000 24436.6246 -36945.4225 310.5438 -61382.0471 -36758.4031 310.9229 -476.0128 -459.5257 353406.9770 19.6644 20.7636 LDB: ============= START OF LOAD BALANCING ============== 24085.7 LDB: ============== END OF LOAD BALANCING =============== 24085.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24085.7 LDB: ============= START OF LOAD BALANCING ============== 24086.1 LDB: Largest compute 3310 load 0.041737 is 12.7% of average load 0.329358 LDB: Average compute 0.011219 is 3.4% of average load 0.329358 LDB: TIME 24086.1 LOAD: AVG 0.329358 MAX 0.353951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24086.1 LOAD: AVG 0.329358 MAX 0.353951 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24086.1 LOAD: AVG 0.329358 MAX 0.346649 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24086.1 LDB: =============== DONE WITH MIGRATION ================ 24086.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41286000 -129.909 -270.708 80.042 -270.708 299.801 -96.0794 80.042 -96.0794 -138.662 GPRESSURE: 41286000 -71.1779 -124.106 62.466 -163.984 346.856 -110.575 -69.0115 -159.967 -156.623 PRESSAVG: 41286000 -19.1945 42.3784 -31.9824 42.3784 12.5193 54.2979 -31.9824 54.2979 -1.7185 GPRESSAVG: 41286000 -19.3699 43.0268 -33.0817 43.0409 13.0142 52.3407 -32.8478 56.0133 -2.5311 TIMING: 41286000 CPU: 24086.1, 0.009265/step Wall: 24086.1, 0.009265/step, 22.4264 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41286000 1925.4961 10458.7195 6879.4867 100.0122 -81154.4215 695.4995 0.0000 0.0000 24195.2051 -36900.0023 307.4758 -61095.2074 -36719.5650 310.8760 10.4099 39.6849 351786.4220 -2.7979 -2.9623 PRESSURE: 41286500 552.887 249.165 -105.201 249.165 -327.853 234.326 -105.201 234.326 272.244 GPRESSURE: 41286500 557.282 371.858 -70.797 203.887 -322.483 311.174 -137.808 139.429 304.221 PRESSAVG: 41286500 20.1139 29.1537 -52.1957 29.1537 -3.66241 22.7139 -52.1957 22.7139 14.2216 GPRESSAVG: 41286500 20.3737 26.0219 -52.013 29.5266 -3.51379 24.2576 -52.2669 23.5286 16.4166 TIMING: 41286500 CPU: 24090.7, 0.00925742/step Wall: 24090.7, 0.00925742/step, 22.4068 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41286500 1942.6205 10441.3704 6870.4488 91.1893 -81606.8153 808.6718 0.0000 0.0000 24429.1870 -37023.3275 310.4493 -61452.5146 -36849.3010 310.2107 165.7592 179.6732 350769.5350 10.2244 11.0922 PRESSURE: 41287000 -96.1393 118.579 -266.532 118.579 -103.352 -377.774 -266.532 -377.774 35.1368 GPRESSURE: 41287000 -4.72019 285.983 -366.678 80.613 -69.3457 -295.505 -470.043 -425.34 -89.3372 PRESSAVG: 41287000 42.2217 -38.3281 -59.253 -38.3281 -11.3583 0.109947 -59.253 0.109947 32.9812 GPRESSAVG: 41287000 41.5988 -35.9259 -58.6859 -37.2578 -12.8149 0.128345 -59.6108 -0.63982 32.1931 TIMING: 41287000 CPU: 24095.3, 0.00928527/step Wall: 24095.3, 0.00928528/step, 22.4729 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41287000 1903.9555 10500.1229 6871.1609 90.8718 -81685.4440 847.6764 0.0000 0.0000 24366.7711 -37104.8853 309.6561 -61471.6564 -36925.6764 310.0611 -54.7848 -54.4677 351147.2226 21.2815 20.3257 LDB: ============= START OF LOAD BALANCING ============== 24100.6 LDB: ============== END OF LOAD BALANCING =============== 24100.6 LDB: =============== DONE WITH MIGRATION ================ 24100.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24101 LDB: Largest compute 1316 load 0.041729 is 12.7% of average load 0.329825 LDB: Average compute 0.011244 is 3.4% of average load 0.329825 LDB: TIME 24101 LOAD: AVG 0.329825 MAX 0.361032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24101 LOAD: AVG 0.329825 MAX 0.361032 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24101 LOAD: AVG 0.329825 MAX 0.347546 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24101 LDB: =============== DONE WITH MIGRATION ================ 24101 Info: useSync: 1 useProxySync: 0 PRESSURE: 41287500 62.1201 74.0807 161.869 74.0807 105.766 -269.35 161.869 -269.35 543.282 GPRESSURE: 41287500 86.4816 103.748 108.463 164.306 293.608 -150.757 153.776 -181.424 411.333 PRESSAVG: 41287500 15.2125 6.40087 3.0013 6.40087 -34.7735 -27.8358 3.0013 -27.8358 1.2912 GPRESSAVG: 41287500 14.7183 6.9626 3.51296 3.93955 -37.2642 -27.2132 5.50015 -27.6455 1.32329 TIMING: 41287500 CPU: 24100, 0.00935176/step Wall: 24100, 0.00935175/step, 22.6325 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41287500 1882.7958 10449.7394 6950.0443 86.2290 -81777.2410 657.6993 0.0000 0.0000 24605.4735 -37145.2596 312.6896 -61750.7331 -36967.2722 310.9765 237.0559 263.8073 350290.1835 -6.0899 -7.0742 PRESSURE: 41288000 6.88601 29.4718 122.792 29.4718 18.4376 288.683 122.792 288.683 -79.7918 GPRESSURE: 41288000 -33.3445 52.3867 153.734 17.878 61.5805 310.915 71.0557 185.281 -42.558 PRESSAVG: 41288000 -1.60949 -25.2754 10.9855 -25.2754 -29.5208 13.4901 10.9855 13.4901 46.4987 GPRESSAVG: 41288000 -3.08792 -25.6783 9.24814 -26.8277 -30.4034 13.3569 10.2916 15.0267 45.1138 TIMING: 41288000 CPU: 24104.6, 0.00924537/step Wall: 24104.6, 0.00924537/step, 22.3738 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41288000 1970.7316 10497.1873 6883.5739 93.8106 -81740.2722 829.3719 0.0000 0.0000 24411.9378 -37053.6589 310.2301 -61465.5968 -36878.8452 310.6170 -18.1561 -4.7740 348925.9415 5.1228 3.8742 PRESSURE: 41288500 27.6079 75.832 -71.4197 75.832 -58.8455 -496.873 -71.4197 -496.873 572.452 GPRESSURE: 41288500 40.4833 225.093 84.0662 -3.07504 -11.1773 -485.226 -201.742 -401.96 572.413 PRESSAVG: 41288500 13.9516 13.2331 29.9251 13.2331 -53.8705 -14.9179 29.9251 -14.9179 -4.58965 GPRESSAVG: 41288500 13.9772 12.3268 29.8697 12.7299 -52.9253 -16.0906 27.7294 -17.226 -5.2444 TIMING: 41288500 CPU: 24109.2, 0.00923135/step Wall: 24109.2, 0.00923135/step, 22.3386 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41288500 1884.5943 10466.9685 6841.0670 87.1561 -81553.3177 830.0119 0.0000 0.0000 24422.4770 -37021.0429 310.3640 -61443.5199 -36840.4730 310.3052 180.4049 200.5730 350034.4440 -14.8362 -14.7308 LDB: ============= START OF LOAD BALANCING ============== 24115.4 LDB: ============== END OF LOAD BALANCING =============== 24115.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24115.4 LDB: ============= START OF LOAD BALANCING ============== 24115.8 LDB: Largest compute 3083 load 0.041792 is 12.7% of average load 0.330171 LDB: Average compute 0.011249 is 3.4% of average load 0.330171 LDB: TIME 24115.8 LOAD: AVG 0.330171 MAX 0.354484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24115.8 LOAD: AVG 0.330171 MAX 0.354484 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24115.8 LOAD: AVG 0.330171 MAX 0.348117 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24115.8 LDB: =============== DONE WITH MIGRATION ================ 24115.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41289000 181.471 -3.49287 -317.813 -3.49287 369.365 -157.112 -317.813 -157.112 230.038 GPRESSURE: 41289000 199.873 8.5356 -208.819 9.02687 494.671 -146.361 -281.675 -75.5152 187.946 PRESSAVG: 41289000 -1.57087 -16.7275 -27.6801 -16.7275 0.455892 -27.9947 -27.6801 -27.9947 5.33813 GPRESSAVG: 41289000 -2.80467 -16.9323 -27.6129 -15.9911 -0.357708 -26.4807 -27.6348 -26.3863 7.58091 TIMING: 41289000 CPU: 24113.9, 0.00933446/step Wall: 24113.9, 0.00933446/step, 22.5868 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41289000 1886.7076 10454.6304 6832.4022 91.2060 -81489.8878 731.6772 0.0000 0.0000 24383.2222 -37110.0422 309.8652 -61493.2644 -36943.0153 310.6837 260.2917 294.1634 349795.2512 1.4077 1.4728 PRESSURE: 41289500 -415.203 -108.915 129.861 -108.915 -186.905 -63.9759 129.861 -63.9759 -757.729 GPRESSURE: 41289500 -427.742 129.022 0.219201 -265.071 -229.882 -98.9047 234.344 -146.083 -709.686 PRESSAVG: 41289500 -26.8768 18.9789 -11.4707 18.9789 18.8482 12.1415 -11.4707 12.1415 -24.643 GPRESSAVG: 41289500 -24.8848 18.4171 -12.0733 18.3917 20.238 11.0432 -13.327 9.82816 -25.1491 TIMING: 41289500 CPU: 24118.5, 0.00921798/step Wall: 24118.5, 0.00921798/step, 22.3037 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41289500 1926.5585 10425.5654 6853.4015 94.0140 -81341.5008 508.0186 0.0000 0.0000 24525.8922 -37008.0505 311.6782 -61533.9427 -36832.3954 310.0622 -453.2791 -455.7700 351342.8965 -10.8905 -9.9320 WRITING COORDINATES TO DCD FILE AT STEP 41290000 WRITING COORDINATES TO RESTART FILE AT STEP 41290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41290000 -626.37 -156.24 165.536 -156.24 351.265 280.399 165.536 280.399 -354.253 GPRESSURE: 41290000 -389.17 -160.395 248.198 -213.118 180.736 275.317 87.8344 245.348 -323.507 PRESSAVG: 41290000 10.0928 -40.6745 31.8679 -40.6745 -53.9978 9.07711 31.8679 9.07711 -30.2481 GPRESSAVG: 41290000 10.2009 -43.3612 30.6165 -42.2426 -54.1709 6.23997 32.6118 12.5474 -31.6904 TIMING: 41290000 CPU: 24123.1, 0.00926439/step Wall: 24123.1, 0.00926439/step, 22.4147 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41290000 1892.0937 10487.7649 6845.6665 100.5457 -81601.0335 791.9158 0.0000 0.0000 24529.5926 -36953.4543 311.7253 -61483.0469 -36774.9392 309.8645 -209.7860 -177.3137 349785.6276 -24.7177 -25.2201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41290000 PRESSURE: 41290500 26.9712 11.1122 24.8146 11.1122 -130.785 -152.694 24.8146 -152.694 -245.908 GPRESSURE: 41290500 39.4468 70.6471 125.554 99.7652 -182.934 -328.463 -6.87497 -26.4924 -100.928 PRESSAVG: 41290500 30.4151 -21.422 138.244 -21.422 23.0982 17.6766 138.244 17.6766 -26.3287 GPRESSAVG: 41290500 29.3142 -19.4898 139.707 -22.6533 23.1157 19.1707 139.32 17.8583 -26.4197 TIMING: 41290500 CPU: 24127.8, 0.00921512/step Wall: 24127.8, 0.00921512/step, 22.2942 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41290500 1925.9971 10271.8460 6899.2096 92.4454 -81200.0486 556.5474 0.0000 0.0000 24384.5177 -37069.4854 309.8816 -61454.0031 -36879.7583 310.8544 -116.5740 -81.4718 351551.3271 9.0616 8.6701 LDB: ============= START OF LOAD BALANCING ============== 24130.2 LDB: ============== END OF LOAD BALANCING =============== 24130.2 LDB: =============== DONE WITH MIGRATION ================ 24130.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24130.6 LDB: Largest compute 282 load 0.040842 is 12.4% of average load 0.328821 LDB: Average compute 0.011237 is 3.4% of average load 0.328821 LDB: TIME 24130.6 LOAD: AVG 0.328821 MAX 0.356137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24130.6 LOAD: AVG 0.328821 MAX 0.356137 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24130.6 LOAD: AVG 0.328821 MAX 0.346438 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24130.6 LDB: =============== DONE WITH MIGRATION ================ 24130.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41291000 -396.495 -151.762 -35.5584 -151.762 -597.506 -205.811 -35.5584 -205.811 -203.457 GPRESSURE: 41291000 -360.126 -248.307 53.715 -164.534 -509.111 -97.7151 44.961 -199.363 -220.268 PRESSAVG: 41291000 8.75209 27.6616 71.825 27.6616 -15.9593 -12.6909 71.825 -12.6909 13.8662 GPRESSAVG: 41291000 9.40019 28.2556 69.9962 26.8085 -15.9902 -13.8737 72.4461 -15.2682 13.2144 TIMING: 41291000 CPU: 24132.4, 0.00928511/step Wall: 24132.4, 0.00928511/step, 22.4622 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41291000 1945.4129 10358.4929 6852.1084 105.9963 -81337.7713 448.6564 0.0000 0.0000 24447.0704 -37180.0340 310.6766 -61627.1044 -37000.6643 310.1324 -399.1527 -363.1684 350251.0458 2.2197 2.2081 PRESSURE: 41291500 -33.2469 -208.285 -414.514 -208.285 -41.6241 42.4858 -414.514 42.4858 17.6021 GPRESSURE: 41291500 93.4162 -257.786 -440.252 -38.5241 -82.5986 164.135 -354.051 -102.263 -18.8367 PRESSAVG: 41291500 29.2717 -4.51184 -0.815335 -4.51184 -67.957 -38.8721 -0.815335 -38.8721 -17.1464 GPRESSAVG: 41291500 29.2593 -2.70293 0.012685 -4.49772 -68.3173 -39.7641 -0.46058 -35.6619 -16.7199 TIMING: 41291500 CPU: 24137, 0.00922938/step Wall: 24137, 0.00922938/step, 22.3261 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41291500 1905.8152 10474.5814 6863.2412 74.1473 -81408.5022 567.9178 0.0000 0.0000 24288.3312 -37234.4681 308.6593 -61522.7992 -37052.9425 309.1794 -19.0896 -2.6730 349968.7156 -18.6106 -18.5926 PRESSURE: 41292000 -73.0827 261.113 -46.8658 261.113 186.566 -223.09 -46.8658 -223.09 8.15903 GPRESSURE: 41292000 69.2795 181.318 22.4208 152.674 51.2539 -267.686 -27.1059 1.07421 -7.58782 PRESSAVG: 41292000 5.65141 -7.96338 15.7235 -7.96338 -4.14767 -48.7872 15.7235 -48.7872 8.15842 GPRESSAVG: 41292000 5.4734 -10.4534 16.1768 -9.50853 -6.05731 -47.02 13.4763 -49.4448 8.14692 TIMING: 41292000 CPU: 24141.7, 0.00930937/step Wall: 24141.7, 0.00930937/step, 22.5183 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41292000 1953.4782 10581.6662 6848.4302 80.6450 -81405.0082 390.4788 0.0000 0.0000 24263.7991 -37286.5106 308.3475 -61550.3097 -37111.2009 309.8933 40.5475 37.6485 350467.1464 3.2207 2.5210 LDB: ============= START OF LOAD BALANCING ============== 24145.1 LDB: ============== END OF LOAD BALANCING =============== 24145.1 LDB: =============== DONE WITH MIGRATION ================ 24145.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24145.4 LDB: Largest compute 1118 load 0.040756 is 12.4% of average load 0.328767 LDB: Average compute 0.011246 is 3.4% of average load 0.328767 LDB: TIME 24145.4 LOAD: AVG 0.328767 MAX 0.353233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24145.4 LOAD: AVG 0.328767 MAX 0.353233 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24145.4 LOAD: AVG 0.328767 MAX 0.346301 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24145.4 LDB: =============== DONE WITH MIGRATION ================ 24145.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41292500 -401.291 -29.0436 -185.296 -29.0436 57.5198 -317.477 -185.296 -317.477 -1050.86 GPRESSURE: 41292500 -300.77 -60.1845 -48.3149 -62.6713 5.68059 -315.124 -119.235 -245.778 -1047.55 PRESSAVG: 41292500 33.7157 50.896 45.7231 50.896 -6.51634 0.117893 45.7231 0.117893 -8.31635 GPRESSAVG: 41292500 32.8074 52.8014 44.2315 52.4641 -6.92794 1.64261 46.1027 -2.05313 -7.61906 TIMING: 41292500 CPU: 24146.3, 0.00926818/step Wall: 24146.3, 0.00926818/step, 22.4174 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41292500 1898.1496 10447.9123 6901.6821 92.5949 -82000.9932 838.4403 0.0000 0.0000 24357.2799 -37464.9340 309.5355 -61822.2139 -37288.9098 308.8947 -464.8762 -447.5457 351898.2300 6.2943 6.0868 PRESSURE: 41293000 38.8348 125.602 292.176 125.602 223.112 -72.916 292.176 -72.916 607.433 GPRESSURE: 41293000 -3.90409 124.127 222.625 66.1024 478.88 -163.63 -6.72881 -104.812 502.762 PRESSAVG: 41293000 -22.2135 -9.39624 74.0613 -9.39624 5.55444 -3.97169 74.0613 -3.97169 -16.9079 GPRESSAVG: 41293000 -21.4739 -9.99743 73.1858 -8.0509 4.92425 -5.02743 74.6462 -5.78116 -18.5767 TIMING: 41293000 CPU: 24150.9, 0.00930154/step Wall: 24150.9, 0.00930154/step, 22.4968 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41293000 1911.5685 10546.0405 6847.1831 99.3579 -81588.7150 682.8589 0.0000 0.0000 24413.0400 -37088.6660 310.2441 -61501.7060 -36909.0376 309.7451 289.7935 325.9129 351222.4537 -11.1890 -11.7088 PRESSURE: 41293500 -68.8586 -142.886 -270.826 -142.886 -59.7477 -227.831 -270.826 -227.831 -225.074 GPRESSURE: 41293500 -115.261 -227.386 -151.315 -101.68 -89.1417 -263.162 -233.414 -254.759 -91.0747 PRESSAVG: 41293500 -11.8813 70.4251 -21.5396 70.4251 -38.9255 -2.51321 -21.5396 -2.51321 2.7097 GPRESSAVG: 41293500 -12.3275 71.2917 -20.9672 71.0033 -37.7786 -3.1825 -22.0794 -0.334347 1.83358 TIMING: 41293500 CPU: 24155.6, 0.0092832/step Wall: 24155.6, 0.0092832/step, 22.4512 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41293500 1902.5504 10455.9440 6864.4910 86.2796 -81282.6712 563.1187 0.0000 0.0000 24333.9247 -37076.3627 309.2387 -61410.2874 -36897.4155 311.3049 -117.8935 -98.4925 350572.2084 -16.0324 -16.0908 LDB: ============= START OF LOAD BALANCING ============== 24159.9 LDB: ============== END OF LOAD BALANCING =============== 24159.9 LDB: =============== DONE WITH MIGRATION ================ 24159.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24160.3 LDB: Largest compute 454 load 0.039186 is 11.9% of average load 0.328748 LDB: Average compute 0.011217 is 3.4% of average load 0.328748 LDB: TIME 24160.3 LOAD: AVG 0.328748 MAX 0.354073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24160.3 LOAD: AVG 0.328748 MAX 0.354073 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24160.3 LOAD: AVG 0.328748 MAX 0.346284 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24160.3 LDB: =============== DONE WITH MIGRATION ================ 24160.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41294000 -92.5431 188.193 130.792 188.193 239.998 -374.685 130.792 -374.685 568.056 GPRESSURE: 41294000 -94.5162 123.239 97.9847 147.712 111.397 -323.45 225.494 -458.148 722.068 PRESSAVG: 41294000 67.6976 30.2833 3.49817 30.2833 -40.7842 -44.6911 3.49817 -44.6911 -10.4466 GPRESSAVG: 41294000 68.8006 30.0885 5.18428 29.6191 -42.5144 -44.8876 3.27385 -45.0908 -9.19729 TIMING: 41294000 CPU: 24160.2, 0.00928634/step Wall: 24160.2, 0.00928634/step, 22.4575 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41294000 1900.7778 10484.3262 6867.3835 90.9138 -81741.5921 858.4039 0.0000 0.0000 24203.0721 -37336.7147 307.5758 -61539.7869 -37163.4234 309.5694 238.5036 246.3161 350939.2998 5.4889 5.6963 PRESSURE: 41294500 313.085 58.8456 -111.163 58.8456 544.318 -556.651 -111.163 -556.651 214.41 GPRESSURE: 41294500 455.057 47.9296 -236.836 207.993 452.086 -476.159 -23.0186 -444.85 202.875 PRESSAVG: 41294500 73.1228 -36.6908 -2.39726 -36.6908 1.57959 -69.7795 -2.39726 -69.7795 11.617 GPRESSAVG: 41294500 73.4935 -36.4093 -0.794699 -36.3776 2.97 -68.0052 -2.9464 -67.4033 9.01532 TIMING: 41294500 CPU: 24164.9, 0.00925214/step Wall: 24164.9, 0.00925214/step, 22.3735 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41294500 1935.0129 10342.7000 6857.7030 99.0425 -81257.4099 672.7530 0.0000 0.0000 24412.0608 -36938.1377 310.2316 -61350.1985 -36761.3446 309.7401 357.2710 370.0061 350821.6501 28.7731 28.4929 WRITING COORDINATES TO DCD FILE AT STEP 41295000 WRITING COORDINATES TO RESTART FILE AT STEP 41295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41295000 -249.587 -96.8152 -44.7418 -96.8152 -338.121 212.099 -44.7418 212.099 -77.8987 GPRESSURE: 41295000 -266.712 -204.482 27.5314 -234.735 -218.743 212.29 -52.726 291.163 -101.492 PRESSAVG: 41295000 5.51184 -31.1646 -30.4819 -31.1646 -24.0484 14.1804 -30.4819 14.1804 25.6272 GPRESSAVG: 41295000 5.5808 -31.0529 -31.3454 -28.7056 -24.2065 14.3934 -30.1834 14.9525 23.8992 TIMING: 41295000 CPU: 24169.5, 0.00926428/step Wall: 24169.5, 0.00926428/step, 22.4016 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41295000 1844.8327 10377.8764 6859.4174 94.1070 -81020.0720 429.1847 0.0000 0.0000 24501.1052 -36913.5485 311.3632 -61414.6537 -36730.7282 311.1069 -221.8687 -195.6492 352181.3419 2.3635 1.7578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41295000 LDB: ============= START OF LOAD BALANCING ============== 24174.8 LDB: ============== END OF LOAD BALANCING =============== 24174.8 LDB: =============== DONE WITH MIGRATION ================ 24174.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24175.1 LDB: Largest compute 1084 load 0.041358 is 12.6% of average load 0.329243 LDB: Average compute 0.011219 is 3.4% of average load 0.329243 LDB: TIME 24175.1 LOAD: AVG 0.329243 MAX 0.359532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24175.2 LOAD: AVG 0.329243 MAX 0.359532 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24175.2 LOAD: AVG 0.329243 MAX 0.346983 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24175.2 LDB: =============== DONE WITH MIGRATION ================ 24175.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41295500 461.679 -114.592 -184.353 -114.592 -341.91 -181.674 -184.353 -181.674 88.2475 GPRESSURE: 41295500 465.335 -102.249 -244.238 -73.2787 -321.31 -191.639 -89.5205 -171.373 130.338 PRESSAVG: 41295500 52.4886 36.0798 20.1963 36.0798 -52.836 -29.6779 20.1963 -29.6779 -38.2804 GPRESSAVG: 41295500 52.9413 38.6932 20.1047 35.4006 -53.2119 -29.1247 18.7351 -28.497 -36.4637 TIMING: 41295500 CPU: 24174.2, 0.00936015/step Wall: 24174.2, 0.00936015/step, 22.6321 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41295500 1915.5752 10482.9165 6915.9236 77.3070 -81202.9336 513.6762 0.0000 0.0000 24422.9828 -36874.5522 310.3704 -61297.5350 -36703.7038 311.2104 69.3389 91.4545 349908.6095 -12.8759 -12.2448 PRESSURE: 41296000 -298.936 -47.5237 42.1931 -47.5237 -621.648 -177.494 42.1931 -177.494 -361.243 GPRESSURE: 41296000 -227.558 -81.4208 152.153 8.15613 -685.421 -196.274 -10.3709 -108.495 -395.085 PRESSAVG: 41296000 -48.5081 -23.5435 54.9479 -23.5435 14.7521 -28.0199 54.9479 -28.0199 -15.1259 GPRESSAVG: 41296000 -49.8281 -23.5897 55.1491 -21.3361 15.1611 -27.4213 54.5416 -28.3632 -13.9167 TIMING: 41296000 CPU: 24178.8, 0.00923798/step Wall: 24178.8, 0.00923798/step, 22.3354 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41296000 1938.3921 10282.7259 6892.3085 97.0437 -80900.2097 199.0562 0.0000 0.0000 24440.3598 -37050.3237 310.5913 -61490.6834 -36856.6212 311.3586 -427.2759 -436.0213 351194.3928 -16.2940 -16.1946 PRESSURE: 41296500 -20.5215 146.072 64.3139 146.072 94.1069 -18.4706 64.3139 -18.4706 660.744 GPRESSURE: 41296500 65.0042 174.453 -4.63108 235.872 155.579 8.88441 -35.2774 68.9358 537.975 PRESSAVG: 41296500 56.0186 -8.76148 45.108 -8.76148 -1.68981 4.26063 45.108 4.26063 -13.6489 GPRESSAVG: 41296500 55.5713 -7.56294 45.7755 -11.3011 -2.8361 5.60462 45.6018 4.52547 -13.8054 TIMING: 41296500 CPU: 24183.4, 0.00928603/step Wall: 24183.4, 0.00928603/step, 22.4503 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41296500 1879.3560 10401.0444 6843.5881 92.4822 -81913.6449 1202.8480 0.0000 0.0000 24325.2240 -37169.1022 309.1281 -61494.3262 -37000.6282 310.5922 244.7764 252.8528 351353.5067 13.5600 12.9766 LDB: ============= START OF LOAD BALANCING ============== 24189.6 LDB: ============== END OF LOAD BALANCING =============== 24189.6 LDB: =============== DONE WITH MIGRATION ================ 24189.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24190 LDB: Largest compute 498 load 0.040917 is 12.5% of average load 0.328631 LDB: Average compute 0.011218 is 3.4% of average load 0.328631 LDB: TIME 24190 LOAD: AVG 0.328631 MAX 0.3496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24190 LOAD: AVG 0.328631 MAX 0.3496 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24190 LOAD: AVG 0.328631 MAX 0.346463 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24190 LDB: =============== DONE WITH MIGRATION ================ 24190 Info: useSync: 1 useProxySync: 0 PRESSURE: 41297000 -260.82 461.115 516.734 461.115 -209.996 -163.288 516.734 -163.288 -61.6073 GPRESSURE: 41297000 -187.177 315.894 321.443 416.774 -147.253 -87.3909 414.176 -191.429 -144.442 PRESSAVG: 41297000 6.22332 43.8111 1.43156 43.8111 -59.4673 4.17517 1.43156 4.17517 -43.3552 GPRESSAVG: 41297000 5.42428 43.1908 0.414355 44.1673 -60.493 4.35355 -1.40289 4.07074 -41.6006 TIMING: 41297000 CPU: 24188.1, 0.00931264/step Wall: 24188.1, 0.00931264/step, 22.5133 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41297000 1926.3896 10557.9355 6928.8242 110.1842 -81477.3768 611.2058 0.0000 0.0000 24545.4457 -36797.3918 311.9267 -61342.8375 -36617.0638 309.5545 -177.4743 -159.6238 350546.6918 -32.1997 -32.2231 PRESSURE: 41297500 -49.7899 -240.388 60.8939 -240.388 19.274 310.521 60.8939 310.521 -21.2847 GPRESSURE: 41297500 18.5834 -319.408 102.418 -320.147 -1.19258 286.394 -36.6956 153.471 -67.4498 PRESSAVG: 41297500 15.9784 -55.3443 33.1167 -55.3443 -62.9645 16.8764 33.1167 16.8764 14.0462 GPRESSAVG: 41297500 15.0642 -54.1478 33.5692 -55.3726 -62.1418 15.897 33.9391 16.3016 14.0108 TIMING: 41297500 CPU: 24192.7, 0.00924469/step Wall: 24192.7, 0.00924469/step, 22.3477 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41297500 1870.5369 10513.0819 6916.4778 97.6195 -81415.4077 597.9026 0.0000 0.0000 24484.8087 -36934.9802 311.1561 -61419.7889 -36754.1976 311.0210 -17.2669 -16.6863 351057.7852 -10.9800 -11.0223 PRESSURE: 41298000 84.9352 230.806 -94.3842 230.806 -371.723 -317.217 -94.3842 -317.217 -412.301 GPRESSURE: 41298000 68.4622 24.8647 -73.7787 123.943 -310.624 -244.498 -73.8819 -239.758 -385.666 PRESSAVG: 41298000 89.9931 -5.10439 52.9446 -5.10439 -68.8104 9.06326 52.9446 9.06326 2.52879 GPRESSAVG: 41298000 89.52 -4.1502 53.9387 -4.24356 -70.0622 10.8023 52.4302 7.85765 2.06891 TIMING: 41298000 CPU: 24197.4, 0.00928202/step Wall: 24197.4, 0.00928201/step, 22.4367 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41298000 1901.6203 10353.7263 6846.3360 88.7939 -81236.9207 615.9603 0.0000 0.0000 24236.2715 -37194.2124 307.9977 -61430.4839 -37027.0111 309.5787 -233.0294 -209.2760 351217.4837 7.9038 7.1756 PRESSURE: 41298500 -528.267 279.011 -83.9459 279.011 -186.891 -149.186 -83.9459 -149.186 -525.548 GPRESSURE: 41298500 -487.088 319.529 -34.4697 274.583 -222.382 -146.732 -144.541 -96.8582 -505.949 PRESSAVG: 41298500 -31.8471 -24.3906 21.1986 -24.3906 -0.87973 64.1408 21.1986 64.1408 -2.25582 GPRESSAVG: 41298500 -32.381 -23.9538 23.1114 -26.4757 -1.11199 63.8305 20.6955 64.9398 -2.8458 TIMING: 41298500 CPU: 24202, 0.00926845/step Wall: 24202, 0.00926845/step, 22.4026 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41298500 1884.7442 10380.2271 6859.0357 107.5213 -81208.7568 447.8738 0.0000 0.0000 24354.6478 -37174.7070 309.5020 -61529.3547 -36998.8874 309.7057 -413.5686 -405.1394 351524.2973 -11.6609 -12.1129 LDB: ============= START OF LOAD BALANCING ============== 24204.5 LDB: ============== END OF LOAD BALANCING =============== 24204.5 LDB: =============== DONE WITH MIGRATION ================ 24204.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24204.8 LDB: Largest compute 3083 load 0.044491 is 13.5% of average load 0.328354 LDB: Average compute 0.011217 is 3.4% of average load 0.328354 LDB: TIME 24204.8 LOAD: AVG 0.328354 MAX 0.364855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24204.8 LOAD: AVG 0.328354 MAX 0.364855 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24204.8 LOAD: AVG 0.328354 MAX 0.345711 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24204.8 LDB: =============== DONE WITH MIGRATION ================ 24204.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41299000 623.547 48.6199 167.269 48.6199 655.303 177.67 167.269 177.67 416.341 GPRESSURE: 41299000 534.26 -82.1221 97.7436 32.3398 740.492 201.65 101.326 274.513 470.122 PRESSAVG: 41299000 9.16991 -49.5974 61.3426 -49.5974 -30.5754 9.13738 61.3426 9.13738 2.65101 GPRESSAVG: 41299000 9.40256 -49.3444 60.035 -46.7477 -29.4535 10.0673 61.2153 7.12925 2.87791 TIMING: 41299000 CPU: 24206.6, 0.00930261/step Wall: 24206.6, 0.00930261/step, 22.4839 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41299000 1862.3540 10444.1481 6857.5668 74.1350 -81498.7028 787.7686 0.0000 0.0000 24249.0391 -37223.6912 308.1599 -61472.7303 -37044.0288 309.5454 565.0638 581.6247 350425.4125 -6.2515 -5.7243 PRESSURE: 41299500 -231.62 131.314 120.56 131.314 27.5301 315.367 120.56 315.367 78.25 GPRESSURE: 41299500 -191.648 67.7134 83.3013 -111.077 33.5832 159.069 79.8111 315.337 122.978 PRESSAVG: 41299500 56.8355 35.7428 2.91296 35.7428 -43.8082 25.8596 2.91296 25.8596 6.88095 GPRESSAVG: 41299500 57.6331 35.7412 2.70193 36.7473 -42.5254 24.5911 3.04906 27.541 6.02709 TIMING: 41299500 CPU: 24211.3, 0.00926433/step Wall: 24211.3, 0.00926433/step, 22.3901 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41299500 1839.6310 10448.1299 6873.2438 102.9297 -81451.2664 699.6421 0.0000 0.0000 24436.2391 -37051.4508 310.5389 -61487.6899 -36872.5523 309.5143 -41.9467 -11.6958 351338.6290 6.6361 7.0449 WRITING COORDINATES TO DCD FILE AT STEP 41300000 WRITING COORDINATES TO RESTART FILE AT STEP 41300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41300000 53.0651 85.7285 168.352 85.7285 -333.216 -155.637 168.352 -155.637 421.246 GPRESSURE: 41300000 8.35121 130.047 28.2697 65.1112 -246.583 -66.2308 246.495 -146.39 448.197 PRESSAVG: 41300000 30.2587 31.6486 24.3379 31.6486 -42.0124 -16.6164 24.3379 -16.6164 -6.26906 GPRESSAVG: 41300000 30.0941 31.4516 22.9162 32.5447 -43.3269 -14.3758 24.6802 -17.3996 -4.40827 TIMING: 41300000 CPU: 24215.9, 0.0092522/step Wall: 24215.9, 0.0092522/step, 22.3595 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41300000 1867.2067 10243.9158 6894.8457 79.7400 -81927.0067 982.4630 0.0000 0.0000 24549.3802 -37309.4553 311.9767 -61858.8355 -37126.1228 309.5913 47.0315 69.9883 351150.1077 -6.0076 -5.8804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41300000 LDB: ============= START OF LOAD BALANCING ============== 24219.3 LDB: ============== END OF LOAD BALANCING =============== 24219.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24219.3 LDB: ============= START OF LOAD BALANCING ============== 24219.7 LDB: Largest compute 502 load 0.040921 is 12.5% of average load 0.328222 LDB: Average compute 0.011176 is 3.4% of average load 0.328222 LDB: TIME 24219.7 LOAD: AVG 0.328222 MAX 0.351676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24219.7 LOAD: AVG 0.328222 MAX 0.351676 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24219.7 LOAD: AVG 0.328222 MAX 0.345885 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24219.7 LDB: =============== DONE WITH MIGRATION ================ 24219.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41300500 -160.322 -143.383 7.88549 -143.383 -465.342 39.782 7.88549 39.782 -153.835 GPRESSURE: 41300500 -323.903 -73.1503 69.5074 51.8416 -379.785 -3.51429 115.52 108.048 -61.1308 PRESSAVG: 41300500 54.5988 -26.0752 -21.5014 -26.0752 -47.3889 -14.626 -21.5014 -14.626 -18.517 GPRESSAVG: 41300500 55.3398 -29.2376 -19.7051 -24.6324 -49.0841 -16.2629 -23.2161 -12.8079 -18.7201 TIMING: 41300500 CPU: 24220.5, 0.00926947/step Wall: 24220.5, 0.00926947/step, 22.3999 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41300500 1934.7795 10535.8954 6862.1213 89.0471 -81598.0954 777.9609 0.0000 0.0000 24357.3383 -37040.9528 309.5362 -61398.2911 -36862.5957 310.0807 -259.8330 -254.9397 351899.8385 -3.7691 -4.1548 PRESSURE: 41301000 259.854 118.783 58.5105 118.783 575.49 120.296 58.5105 120.296 43.2531 GPRESSURE: 41301000 435.845 196.633 -106.224 -13.6041 549.919 166.598 -84.8057 -49.986 -50.8271 PRESSAVG: 41301000 36.2248 48.1537 47.5558 48.1537 -46.9655 52.9859 47.5558 52.9859 11.0059 GPRESSAVG: 41301000 36.7393 49.3421 49.3131 47.8384 -45.5927 53.9035 46.1898 51.8293 10.563 TIMING: 41301000 CPU: 24225.2, 0.00926817/step Wall: 24225.2, 0.00926817/step, 22.3955 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41301000 1875.3544 10435.9927 6848.3238 84.4679 -81521.3608 850.3113 0.0000 0.0000 24526.4084 -36900.5024 311.6848 -61426.9107 -36719.5267 310.5865 292.8657 311.6458 351225.1915 0.0884 0.5699 PRESSURE: 41301500 533.275 -240.567 69.5359 -240.567 -73.7691 39.9485 69.5359 39.9485 -321.399 GPRESSURE: 41301500 551.287 -338.727 145.354 -342.177 -54.0505 7.26213 -25.0415 -76.9329 -298.786 PRESSAVG: 41301500 33.6589 -45.7237 22.7862 -45.7237 -37.8413 6.78421 22.7862 6.78421 -11.8187 GPRESSAVG: 41301500 35.6918 -44.6338 21.5463 -47.3215 -38.4141 7.45392 23.7736 6.52586 -13.5429 TIMING: 41301500 CPU: 24229.8, 0.00922924/step Wall: 24229.8, 0.00922924/step, 22.3001 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41301500 1892.3594 10526.7761 6880.1796 88.8541 -81379.2731 683.8765 0.0000 0.0000 24298.8925 -37008.3348 308.7935 -61307.2274 -36832.5674 310.6442 46.0356 66.1502 351489.0245 -5.3337 -5.4218 LDB: ============= START OF LOAD BALANCING ============== 24234.1 LDB: ============== END OF LOAD BALANCING =============== 24234.1 LDB: =============== DONE WITH MIGRATION ================ 24234.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24234.5 LDB: Largest compute 1906 load 0.041357 is 12.6% of average load 0.328930 LDB: Average compute 0.011259 is 3.4% of average load 0.328930 LDB: TIME 24234.5 LOAD: AVG 0.32893 MAX 0.362895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24234.5 LOAD: AVG 0.32893 MAX 0.362895 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24234.5 LOAD: AVG 0.32893 MAX 0.346821 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24234.5 LDB: =============== DONE WITH MIGRATION ================ 24234.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41302000 289.503 -163.601 183.929 -163.601 411.487 152.927 183.929 152.927 337.184 GPRESSURE: 41302000 217.32 -197.068 403.925 -272.721 510.9 162.298 152.16 93.518 340.508 PRESSAVG: 41302000 54.7012 -53.8981 45.5331 -53.8981 -16.1419 -7.26803 45.5331 -7.26803 -4.43828 GPRESSAVG: 41302000 53.1169 -53.8234 43.0813 -52.0546 -14.658 -7.80192 44.93 -6.72171 -5.45737 TIMING: 41302000 CPU: 24234.4, 0.00929913/step Wall: 24234.4, 0.00929913/step, 22.4677 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41302000 1911.7946 10471.9885 6836.8064 96.1074 -81209.3237 691.9636 0.0000 0.0000 24434.6599 -36766.0034 310.5188 -61200.6633 -36593.3015 310.6629 346.0579 356.2425 350705.0276 11.3737 11.0005 PRESSURE: 41302500 -685.37 124.492 -365.703 124.492 -169.149 -335.872 -365.703 -335.872 -52.9408 GPRESSURE: 41302500 -443.312 111.876 -548.582 -77.2898 -114.642 -309.731 -188.895 -18.3876 -318.666 PRESSAVG: 41302500 16.8544 -42.1371 2.76399 -42.1371 14.5798 1.15773 2.76399 1.15773 40.8506 GPRESSAVG: 41302500 15.885 -40.9379 3.11043 -42.4363 14.9423 1.35258 5.30706 0.606001 41.7228 TIMING: 41302500 CPU: 24239.1, 0.0093152/step Wall: 24239.1, 0.00931519/step, 22.5053 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41302500 1939.3759 10368.5217 6876.5812 100.4242 -81626.5558 688.2981 0.0000 0.0000 24603.9519 -37049.4028 312.6702 -61653.3547 -36868.3332 310.5152 -302.4866 -292.2065 350158.7383 24.0949 24.1834 PRESSURE: 41303000 30.7287 85.9226 -430.484 85.9226 -496.748 -418.693 -430.484 -418.693 -345.114 GPRESSURE: 41303000 -24.4451 32.4477 -400.69 -90.8703 -350.169 -518.268 -330.669 -265.048 -365.038 PRESSAVG: 41303000 -6.19923 -16.0578 -94.9311 -16.0578 -73.1238 -5.65193 -94.9311 -5.65193 -14.7778 GPRESSAVG: 41303000 -5.68956 -17.1734 -93.6131 -15.3573 -73.6664 -6.33476 -97.335 -5.87458 -14.7943 TIMING: 41303000 CPU: 24243.7, 0.00928237/step Wall: 24243.7, 0.00928237/step, 22.4247 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41303000 1885.4334 10470.0501 6853.7695 94.0195 -81369.6122 571.3855 0.0000 0.0000 24524.9292 -36970.0250 311.6660 -61494.9542 -36792.0980 309.8266 -270.3777 -246.5508 350884.8502 -31.3670 -31.3834 LDB: ============= START OF LOAD BALANCING ============== 24249 LDB: ============== END OF LOAD BALANCING =============== 24249 LDB: =============== DONE WITH MIGRATION ================ 24249 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24249.3 LDB: Largest compute 1404 load 0.040755 is 12.4% of average load 0.329480 LDB: Average compute 0.011247 is 3.4% of average load 0.329480 LDB: TIME 24249.4 LOAD: AVG 0.32948 MAX 0.351856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24249.4 LOAD: AVG 0.32948 MAX 0.351856 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24249.4 LOAD: AVG 0.32948 MAX 0.347337 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24249.4 LDB: =============== DONE WITH MIGRATION ================ 24249.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41303500 179.836 226.936 -99.8708 226.936 -241.162 -182.689 -99.8708 -182.689 -18.1813 GPRESSURE: 41303500 309.91 200.922 -130.721 121.087 -373.385 -229.709 -125.788 -177.075 77.5306 PRESSAVG: 41303500 65.1229 -56.0912 -1.73687 -56.0912 -27.148 -2.8787 -1.73687 -2.8787 -11.3742 GPRESSAVG: 41303500 65.4694 -54.4659 -2.97572 -56.8472 -26.0689 -1.49323 -3.07897 -4.70122 -11.8682 TIMING: 41303500 CPU: 24248.4, 0.00931885/step Wall: 24248.4, 0.00931885/step, 22.5115 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41303500 1865.3771 10501.3512 6865.5424 96.2272 -81399.2862 744.5257 0.0000 0.0000 24446.9125 -36879.3500 310.6745 -61326.2625 -36694.0893 311.4310 -26.5023 4.6852 350440.3076 8.8669 9.1774 PRESSURE: 41304000 85.5113 81.8402 284.06 81.8402 -173.106 193.202 284.06 193.202 -46.7918 GPRESSURE: 41304000 197.312 49.8507 241.453 -57.3333 -52.1426 84.1248 261.233 230.26 -167.37 PRESSAVG: 41304000 43.1407 17.3209 -23.4008 17.3209 -20.0551 4.51012 -23.4008 4.51012 6.95014 GPRESSAVG: 41304000 41.6792 16.608 -23.8838 17.1737 -19.3628 3.20553 -22.6357 4.07193 6.76697 TIMING: 41304000 CPU: 24253, 0.00923458/step Wall: 24253, 0.00923458/step, 22.3066 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41304000 1915.8837 10449.2318 6845.4779 93.2519 -81206.4084 506.8564 0.0000 0.0000 24409.7073 -36985.9994 310.2017 -61395.7067 -36809.9501 311.1382 -44.7956 -7.4001 350391.7035 10.0119 9.6945 PRESSURE: 41304500 99.4307 330.806 -57.2187 330.806 266.411 -374.37 -57.2187 -374.37 857.706 GPRESSURE: 41304500 120.028 280.877 87.1597 240.739 401.221 -166.78 -96.8971 -192.395 750.616 PRESSAVG: 41304500 -21.0332 -40.58 -18.7336 -40.58 80.2734 2.16823 -18.7336 2.16823 -2.23862 GPRESSAVG: 41304500 -21.1199 -40.8512 -19.1746 -40.0865 80.7203 0.467672 -19.7111 0.473223 -2.66063 TIMING: 41304500 CPU: 24257.7, 0.00930906/step Wall: 24257.7, 0.00930906/step, 22.4853 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41304500 1890.3523 10319.4210 6849.2022 83.5109 -82094.9990 961.1081 0.0000 0.0000 24400.0925 -37591.3119 310.0796 -61991.4044 -37423.7533 308.8819 407.8489 423.9551 350823.0901 19.0006 18.9799 LDB: ============= START OF LOAD BALANCING ============== 24263.9 LDB: ============== END OF LOAD BALANCING =============== 24263.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24263.9 LDB: ============= START OF LOAD BALANCING ============== 24264.2 LDB: Largest compute 1184 load 0.042063 is 12.8% of average load 0.328622 LDB: Average compute 0.011236 is 3.4% of average load 0.328622 LDB: TIME 24264.2 LOAD: AVG 0.328622 MAX 0.356945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24264.2 LOAD: AVG 0.328622 MAX 0.356945 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24264.2 LOAD: AVG 0.328622 MAX 0.346491 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24264.2 LDB: =============== DONE WITH MIGRATION ================ 24264.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41305000 WRITING COORDINATES TO RESTART FILE AT STEP 41305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41305000 -357.948 -74.7002 -187.191 -74.7002 210.386 -180.597 -187.191 -180.597 343.707 GPRESSURE: 41305000 -240.001 -107.588 -250.093 -143.248 217.349 -51.2503 -287.195 107.391 272.871 PRESSAVG: 41305000 53.7166 -26.0978 -45.2795 -26.0978 -3.20172 -31.7494 -45.2795 -31.7494 -11.2832 GPRESSAVG: 41305000 53.393 -26.6891 -45.4836 -24.6669 -3.28949 -32.6307 -44.1129 -32.3217 -10.5912 TIMING: 41305000 CPU: 24262.3, 0.00936843/step Wall: 24262.3, 0.00936843/step, 22.6274 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41305000 1841.5158 10446.3621 6856.8458 100.8971 -81526.5073 638.1261 0.0000 0.0000 24339.1836 -37303.5767 309.3055 -61642.7603 -37119.5998 308.0999 65.3816 83.4066 350069.8210 13.0772 13.1708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41305000 PRESSURE: 41305500 348.883 67.7717 -280.975 67.7717 181.732 180.177 -280.975 180.177 -563.468 GPRESSURE: 41305500 352.475 -103.913 -181.603 42.9124 236.553 277.217 -339.015 158.633 -544.94 PRESSAVG: 41305500 26.5588 60.1019 -11.8283 60.1019 -11.9644 14.4251 -11.8283 14.4251 16.7977 GPRESSAVG: 41305500 27.9078 61.7098 -10.7934 60.0189 -11.3789 13.8825 -13.0472 14.7914 16.8931 TIMING: 41305500 CPU: 24267, 0.00931543/step Wall: 24267, 0.00931543/step, 22.4981 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41305500 1916.0055 10428.0177 6912.9381 92.2646 -81352.4639 606.0926 0.0000 0.0000 24201.7043 -37195.4410 307.5584 -61397.1453 -37024.3870 309.7372 -10.9509 14.6957 350446.9195 10.4640 11.1407 PRESSURE: 41306000 -273.001 -165.744 99.4378 -165.744 -170.469 -22.0096 99.4378 -22.0096 -631.492 GPRESSURE: 41306000 -215.543 -184.712 24.3736 8.44755 -205.163 -240.305 223.461 -98.0492 -625.533 PRESSAVG: 41306000 10.843 42.0665 5.10464 42.0665 -25.0122 -40.1282 5.10464 -40.1282 3.40548 GPRESSAVG: 41306000 11.2065 42.8237 3.60593 41.9473 -23.2102 -39.8386 4.72505 -41.0311 2.57859 TIMING: 41306000 CPU: 24271.6, 0.00925098/step Wall: 24271.6, 0.00925098/step, 22.3411 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41306000 1908.6659 10473.9099 6859.8377 85.1621 -81226.6233 509.3456 0.0000 0.0000 24213.8881 -37175.8141 307.7132 -61389.7022 -37012.7566 309.6909 -358.3208 -348.7465 350036.6742 -3.5879 -3.1417 PRESSURE: 41306500 81.9435 -134.291 -42.8121 -134.291 249.287 -33.2572 -42.8121 -33.2572 611.056 GPRESSURE: 41306500 154.609 -89.0761 2.24722 -27.3635 219.686 -123.582 37.4122 -29.6534 622.452 PRESSAVG: 41306500 41.9163 5.9592 -45.3764 5.9592 -19.2532 -20.6848 -45.3764 -20.6848 0.264101 GPRESSAVG: 41306500 45.3113 7.40071 -43.2318 5.38673 -21.8861 -20.2093 -45.523 -19.4922 -0.412177 TIMING: 41306500 CPU: 24276.3, 0.00928312/step Wall: 24276.3, 0.00928312/step, 22.4174 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41306500 1822.5339 10400.2382 6853.4476 89.6694 -81415.6398 789.4131 0.0000 0.0000 24347.5397 -37112.7978 309.4117 -61460.3375 -36931.8216 309.3981 314.0955 332.2489 351346.4366 7.6424 7.6710 LDB: ============= START OF LOAD BALANCING ============== 24278.7 LDB: ============== END OF LOAD BALANCING =============== 24278.7 LDB: =============== DONE WITH MIGRATION ================ 24278.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24279.1 LDB: Largest compute 1766 load 0.040140 is 12.2% of average load 0.328491 LDB: Average compute 0.011224 is 3.4% of average load 0.328491 LDB: TIME 24279.1 LOAD: AVG 0.328491 MAX 0.358844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24279.1 LOAD: AVG 0.328491 MAX 0.358844 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24279.1 LOAD: AVG 0.328491 MAX 0.34591 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24279.1 LDB: =============== DONE WITH MIGRATION ================ 24279.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41307000 490.919 49.3573 -146.457 49.3573 117.722 268.973 -146.457 268.973 430.653 GPRESSURE: 41307000 664.144 152.423 84.2899 19.7055 159.636 195.974 -2.85709 207.799 278.461 PRESSAVG: 41307000 22.3657 -20.7929 35.0119 -20.7929 23.3244 35.1814 35.0119 35.1814 6.26027 GPRESSAVG: 41307000 20.4555 -19.9068 35.3525 -19.473 23.7377 33.1982 36.3741 35.4274 7.68315 TIMING: 41307000 CPU: 24280.9, 0.00926683/step Wall: 24280.9, 0.00926683/step, 22.3768 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41307000 1878.7208 10424.6331 6830.7526 86.5848 -81313.8184 637.6179 0.0000 0.0000 24362.1405 -37093.3688 309.5973 -61455.5093 -36908.7342 309.6863 346.4313 367.4135 349429.2283 17.3168 17.2921 PRESSURE: 41307500 52.7026 -86.1639 66.7158 -86.1639 140.12 40.406 66.7158 40.406 452.672 GPRESSURE: 41307500 157.477 -25.7546 106.328 31.3238 125.583 -80.8375 -34.0924 114.223 396.708 PRESSAVG: 41307500 -0.0114724 -26.5949 -1.66849 -26.5949 16.643 63.3437 -1.66849 63.3437 -6.29174 GPRESSAVG: 41307500 0.187382 -25.7588 -1.54507 -24.93 18.9057 62.9253 -1.86301 63.4144 -6.17509 TIMING: 41307500 CPU: 24285.5, 0.00926044/step Wall: 24285.5, 0.00926044/step, 22.3601 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41307500 1883.3593 10445.1627 6916.6003 90.4327 -81493.1195 752.6900 0.0000 0.0000 24503.5704 -36901.3040 311.3946 -61404.8744 -36717.9128 310.2179 215.1647 226.5894 349838.9554 3.4466 4.3060 PRESSURE: 41308000 -403.704 -118.927 39.7479 -118.927 434.498 -51.6656 39.7479 -51.6656 193.454 GPRESSURE: 41308000 -282.281 -136.483 117.427 -43.2685 474.885 67.8899 149.735 -10.3736 74.3891 PRESSAVG: 41308000 -85.8779 -21.4986 -9.69463 -21.4986 52.1433 -8.70909 -9.69463 -8.70909 -6.84076 GPRESSAVG: 41308000 -86.3981 -22.7748 -8.50577 -21.8314 51.899 -9.13116 -7.75442 -8.49549 -4.66804 TIMING: 41308000 CPU: 24290.2, 0.00929065/step Wall: 24290.2, 0.00929065/step, 22.4318 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41308000 1919.2015 10459.8140 6811.5087 83.6814 -81478.6875 668.9760 0.0000 0.0000 24439.0166 -37096.4894 310.5742 -61535.5060 -36919.2929 311.1934 74.7495 88.9975 349487.1977 -13.5251 -13.0557 LDB: ============= START OF LOAD BALANCING ============== 24293.6 LDB: ============== END OF LOAD BALANCING =============== 24293.6 LDB: =============== DONE WITH MIGRATION ================ 24293.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24293.9 LDB: Largest compute 3083 load 0.043679 is 13.2% of average load 0.329725 LDB: Average compute 0.011240 is 3.4% of average load 0.329725 LDB: TIME 24293.9 LOAD: AVG 0.329725 MAX 0.355437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24293.9 LOAD: AVG 0.329725 MAX 0.355437 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24293.9 LOAD: AVG 0.329725 MAX 0.346921 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24293.9 LDB: =============== DONE WITH MIGRATION ================ 24293.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41308500 -576.246 -365.612 197.463 -365.612 -343.461 54.1449 197.463 54.1449 -223.898 GPRESSURE: 41308500 -650.044 -523.731 309.584 -232.327 -242.087 289.458 223.203 46.2144 -109.933 PRESSAVG: 41308500 -43.0713 -77.6184 42.5902 -77.6184 58.9021 29.487 42.5902 29.487 14.1432 GPRESSAVG: 41308500 -45.0241 -78.2663 42.8791 -75.603 62.3543 28.3974 43.4197 29.6744 14.851 TIMING: 41308500 CPU: 24294.8, 0.00931128/step Wall: 24294.8, 0.00931128/step, 22.4803 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41308500 1871.3287 10427.0538 6831.0571 103.9035 -81292.4191 565.8520 0.0000 0.0000 24416.6601 -37076.5638 310.2901 -61493.2239 -36902.7794 309.6010 -381.2014 -334.0211 351319.7093 9.9913 10.7270 PRESSURE: 41309000 -415.802 -97.5641 -58.8496 -97.5641 90.898 -107.091 -58.8496 -107.091 -144.434 GPRESSURE: 41309000 -398.607 115.889 -37.0352 -58.5477 -14.4348 -222.322 86.59 -92.3417 -50.9381 PRESSAVG: 41309000 -39.5974 -27.1415 35.8566 -27.1415 115.142 45.9899 35.8566 45.9899 -34.7258 GPRESSAVG: 41309000 -40.5286 -24.9528 36.3047 -28.7534 113.396 46.6142 34.678 45.3775 -34.2998 TIMING: 41309000 CPU: 24299.5, 0.00929366/step Wall: 24299.5, 0.00929366/step, 22.4364 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41309000 1957.3358 10434.2911 6904.6670 91.2756 -81620.4183 745.5180 0.0000 0.0000 24344.3572 -37142.9736 309.3713 -61487.3307 -36966.0424 310.3182 -156.4461 -154.6598 350292.7689 13.6062 12.8560 PRESSURE: 41309500 172.953 -296.254 162.109 -296.254 -60.4266 -161.199 162.109 -161.199 541.807 GPRESSURE: 41309500 157.688 -362.366 215.785 -467.646 63.759 78.3673 147.32 -214.417 389.138 PRESSAVG: 41309500 -18.5084 -40.4104 -46.1133 -40.4104 13.1575 66.5061 -46.1133 66.5061 4.9929 GPRESSAVG: 41309500 -19.5814 -41.7794 -47.5448 -42.6044 16.5659 68.5953 -47.1616 64.2062 4.51531 TIMING: 41309500 CPU: 24304.1, 0.00921271/step Wall: 24304.1, 0.00921271/step, 22.2397 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41309500 1939.9173 10457.4207 6846.3934 88.3657 -81648.4836 855.3650 0.0000 0.0000 24376.7038 -37084.3178 309.7823 -61461.0215 -36909.4302 310.6396 218.1111 203.5283 351143.6235 -0.1194 0.4999 LDB: ============= START OF LOAD BALANCING ============== 24308.4 LDB: ============== END OF LOAD BALANCING =============== 24308.4 LDB: =============== DONE WITH MIGRATION ================ 24308.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24308.8 LDB: Largest compute 1074 load 0.041361 is 12.6% of average load 0.329527 LDB: Average compute 0.011259 is 3.4% of average load 0.329527 LDB: TIME 24308.8 LOAD: AVG 0.329527 MAX 0.352804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24308.8 LOAD: AVG 0.329527 MAX 0.352804 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24308.8 LOAD: AVG 0.329527 MAX 0.34741 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24308.8 LDB: =============== DONE WITH MIGRATION ================ 24308.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41310000 WRITING COORDINATES TO RESTART FILE AT STEP 41310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41310000 136.984 -253.614 -34.613 -253.614 420.083 82.7153 -34.613 82.7153 307.343 GPRESSURE: 41310000 185.217 -145.743 0.341448 -301.875 450.667 64.6487 -145.932 302.153 393.887 PRESSAVG: 41310000 3.65478 -60.0964 5.80746 -60.0964 -21.8793 35.7423 5.80746 35.7423 -0.0736208 GPRESSAVG: 41310000 3.84542 -59.518 6.83251 -61.0338 -21.3302 35.4455 5.98311 36.0148 -0.629985 TIMING: 41310000 CPU: 24308.7, 0.00925602/step Wall: 24308.7, 0.00925602/step, 22.343 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41310000 1923.8620 10696.1710 6878.0049 91.1664 -81715.9612 672.5257 0.0000 0.0000 24368.8779 -37085.3533 309.6829 -61454.2312 -36911.1257 310.3382 288.1367 343.2568 349350.1127 -6.0994 -6.0383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41310000 PRESSURE: 41310500 79.8682 -282.221 -78.0162 -282.221 13.1223 38.5849 -78.0162 38.5849 -399.977 GPRESSURE: 41310500 -34.8342 -350.891 -140.432 -386.283 121.691 39.2828 -93.0982 6.31511 -357.71 PRESSAVG: 41310500 -19.6348 -29.8347 -9.67144 -29.8347 34.4818 3.87018 -9.67144 3.87018 6.00056 GPRESSAVG: 41310500 -20.0927 -30.0949 -8.64631 -27.4454 33.0592 3.75836 -8.30253 2.66542 7.30987 TIMING: 41310500 CPU: 24313.4, 0.00930127/step Wall: 24313.4, 0.00930127/step, 22.4509 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41310500 1917.6295 10522.3786 6867.3870 85.2070 -81698.9306 723.8668 0.0000 0.0000 24403.1474 -37179.3144 310.1184 -61582.4618 -36998.6737 310.2229 -102.3287 -90.2846 350600.9681 6.9492 6.7588 PRESSURE: 41311000 108.827 178.52 -164.842 178.52 -120.187 -13.1737 -164.842 -13.1737 506.233 GPRESSURE: 41311000 111.111 15.6836 -170.564 386.537 0.750532 -53.5636 -101.512 29.1218 446.329 PRESSAVG: 41311000 9.8651 -41.3788 -17.2914 -41.3788 7.66467 20.2112 -17.2914 20.2112 -39.3406 GPRESSAVG: 41311000 9.67921 -41.9927 -17.5109 -42.8877 8.31752 18.7319 -17.5474 19.1669 -38.2686 TIMING: 41311000 CPU: 24318, 0.0092406/step Wall: 24318, 0.0092406/step, 22.3032 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41311000 1878.2893 10386.2844 6849.1179 93.9496 -81487.1785 745.2122 0.0000 0.0000 24669.3368 -36864.9883 313.5011 -61534.3251 -36678.6116 311.1690 164.9577 186.0636 350471.9201 -7.2703 -6.7573 LDB: ============= START OF LOAD BALANCING ============== 24323.2 LDB: ============== END OF LOAD BALANCING =============== 24323.2 LDB: =============== DONE WITH MIGRATION ================ 24323.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24323.6 LDB: Largest compute 3083 load 0.040117 is 12.2% of average load 0.328455 LDB: Average compute 0.011217 is 3.4% of average load 0.328455 LDB: TIME 24323.6 LOAD: AVG 0.328455 MAX 0.352034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24323.6 LOAD: AVG 0.328455 MAX 0.352034 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24323.6 LOAD: AVG 0.328455 MAX 0.344857 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24323.6 LDB: =============== DONE WITH MIGRATION ================ 24323.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41311500 -5.95764 220.88 190.966 220.88 -439.129 195.318 190.966 195.318 -250.072 GPRESSURE: 41311500 -14.4467 317.799 142.992 105.942 -434.815 177.989 38.554 172.907 -178.729 PRESSAVG: 41311500 -40.7152 1.96778 -34.6431 1.96778 40.3677 -16.3806 -34.6431 -16.3806 6.90889 GPRESSAVG: 41311500 -39.2266 2.14188 -35.2216 2.72434 39.5281 -15.4577 -34.3818 -16.0721 6.69349 TIMING: 41311500 CPU: 24322.6, 0.00923404/step Wall: 24322.6, 0.00923404/step, 22.2861 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41311500 1911.5530 10574.4984 6913.5748 98.8180 -81207.9773 648.8837 0.0000 0.0000 24366.0530 -36694.5964 309.6470 -61060.6494 -36518.8428 311.4355 -231.7196 -209.3302 350280.6184 2.1871 2.3317 PRESSURE: 41312000 342.299 156.106 255.003 156.106 11.7029 -265.749 255.003 -265.749 -17.7965 GPRESSURE: 41312000 331.509 228.601 304.219 144.325 68.281 -191.385 275.527 -208.202 0.235586 PRESSAVG: 41312000 1.49228 7.9338 -53.6852 7.9338 36.072 -27.3179 -53.6852 -27.3179 -18.6756 GPRESSAVG: 41312000 2.58902 8.86245 -53.091 7.64861 35.5592 -29.183 -53.499 -27.307 -17.1768 TIMING: 41312000 CPU: 24327.2, 0.00923164/step Wall: 24327.2, 0.00923164/step, 22.279 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41312000 1867.0381 10551.8462 6914.1069 104.9011 -81578.7513 783.7081 0.0000 0.0000 24443.5343 -36913.6167 310.6316 -61357.1510 -36734.2678 311.6170 112.0685 133.3419 350197.3978 6.2962 6.9905 PRESSURE: 41312500 -279.697 108.924 -228.763 108.924 -332.287 139.735 -228.763 139.735 -537.063 GPRESSURE: 41312500 -320.296 13.5092 -374.288 99.555 -343.356 57.971 -109.823 48.1886 -467.722 PRESSAVG: 41312500 -11.6713 21.5458 -30.3905 21.5458 40.2821 -8.87409 -30.3905 -8.87409 19.0135 GPRESSAVG: 41312500 -11.4381 22.7483 -33.4454 22.6055 41.9413 -9.31707 -31.3566 -7.51927 19.438 TIMING: 41312500 CPU: 24331.9, 0.00928842/step Wall: 24331.9, 0.00928842/step, 22.4148 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41312500 1844.5192 10406.8239 6954.7935 91.5363 -80990.5654 276.8490 0.0000 0.0000 24535.1971 -36880.8464 311.7965 -61416.0435 -36699.9623 310.6575 -383.0160 -377.1247 350450.7942 15.8748 16.6470 LDB: ============= START OF LOAD BALANCING ============== 24338 LDB: ============== END OF LOAD BALANCING =============== 24338 LDB: =============== DONE WITH MIGRATION ================ 24338 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24338.4 LDB: Largest compute 798 load 0.044011 is 13.4% of average load 0.328836 LDB: Average compute 0.011243 is 3.4% of average load 0.328836 LDB: TIME 24338.4 LOAD: AVG 0.328836 MAX 0.357266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24338.4 LOAD: AVG 0.328836 MAX 0.357266 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24338.4 LOAD: AVG 0.328836 MAX 0.34643 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24338.4 LDB: =============== DONE WITH MIGRATION ================ 24338.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41313000 209.337 67.0568 59.3669 67.0568 159.962 77.1688 59.3669 77.1688 -39.7308 GPRESSURE: 41313000 182.594 78.4187 -18.6426 223.04 214.558 -61.3902 34.9283 147.667 -14.4929 PRESSAVG: 41313000 5.02798 58.0096 -2.69591 58.0096 -49.442 -16.2037 -2.69591 -16.2037 2.8938 GPRESSAVG: 41313000 4.87914 58.473 0.0390366 59.0696 -49.9297 -18.2496 -2.90723 -15.2094 3.44023 TIMING: 41313000 CPU: 24336.5, 0.00925295/step Wall: 24336.5, 0.00925295/step, 22.3279 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41313000 1893.6006 10514.3480 6845.6162 82.5846 -81321.6373 730.5037 0.0000 0.0000 24154.7603 -37100.2239 306.9618 -61254.9842 -36928.4614 309.7999 109.8560 127.5530 349751.6553 -13.8401 -13.8701 PRESSURE: 41313500 -292.708 -178.162 4.26679 -178.162 -344.018 -7.91361 4.26679 -7.91361 12.2651 GPRESSURE: 41313500 -153.854 40.0811 -61.0345 -51.9661 -381.853 -151.279 -102.702 -35.2076 7.408 PRESSAVG: 41313500 -49.2346 -9.79576 -20.3127 -9.79576 -36.6169 -39.4534 -20.3127 -39.4534 10.1655 GPRESSAVG: 41313500 -49.4066 -10.3227 -20.9924 -10.2266 -37.3513 -37.8094 -19.5263 -40.9027 8.88589 TIMING: 41313500 CPU: 24341.1, 0.00928219/step Wall: 24341.1, 0.00928218/step, 22.3971 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41313500 1863.9400 10295.4235 6879.6641 93.2574 -80974.7701 415.8429 0.0000 0.0000 24379.8881 -37046.7540 309.8228 -61426.6422 -36870.6627 309.6157 -208.1537 -176.0998 352301.3361 -25.2286 -25.9573 PRESSURE: 41314000 -91.8924 -48.3914 -145.868 -48.3914 -47.8884 138.921 -145.868 138.921 -486.211 GPRESSURE: 41314000 -191.763 55.4124 -125.02 -7.49525 -41.9685 86.9355 -148.131 254.144 -358.217 PRESSAVG: 41314000 2.44646 40.6649 13.7215 40.6649 13.3545 58.0572 13.7215 58.0572 -16.9705 GPRESSAVG: 41314000 2.28414 41.6916 13.8225 40.0156 13.4872 58.3767 14.1473 58.6844 -17.8434 TIMING: 41314000 CPU: 24345.7, 0.00920171/step Wall: 24345.7, 0.00920171/step, 22.2017 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41314000 1862.3265 10366.8898 6848.9947 89.2702 -81297.0451 554.1263 0.0000 0.0000 24328.4803 -37246.9574 309.1695 -61575.4377 -37072.5226 308.5801 -208.6639 -197.3160 352881.2658 -0.3899 -0.6907 PRESSURE: 41314500 118.963 -279.841 -73.5452 -279.841 -168.244 215.94 -73.5452 215.94 335.74 GPRESSURE: 41314500 276.81 -241.962 -95.876 -288.625 -162.037 219.554 123.925 -34.6714 219.344 PRESSAVG: 41314500 -4.32067 -4.96749 6.13939 -4.96749 51.197 33.1144 6.13939 33.1144 -15.7748 GPRESSAVG: 41314500 -4.41648 -5.79009 7.11456 -2.65635 51.1628 36.9267 7.75144 34.2584 -14.7578 TIMING: 41314500 CPU: 24350.3, 0.00921265/step Wall: 24350.3, 0.00921265/step, 22.2268 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41314500 1908.1509 10448.9508 6874.7050 104.4150 -81372.2631 588.9942 0.0000 0.0000 24428.3339 -37018.7133 310.4384 -61447.0472 -36837.9063 309.4198 95.4865 111.3727 349685.2847 10.3672 10.6628 LDB: ============= START OF LOAD BALANCING ============== 24352.8 LDB: ============== END OF LOAD BALANCING =============== 24352.8 LDB: =============== DONE WITH MIGRATION ================ 24352.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24353.2 LDB: Largest compute 1084 load 0.042781 is 13.0% of average load 0.329514 LDB: Average compute 0.011255 is 3.4% of average load 0.329514 LDB: TIME 24353.2 LOAD: AVG 0.329514 MAX 0.350973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24353.2 LOAD: AVG 0.329514 MAX 0.350973 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24353.2 LOAD: AVG 0.329514 MAX 0.347393 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24353.2 LDB: =============== DONE WITH MIGRATION ================ 24353.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41315000 WRITING COORDINATES TO RESTART FILE AT STEP 41315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41315000 61.4994 -85.6783 -254.407 -85.6783 927.014 -294.2 -254.407 -294.2 -473.138 GPRESSURE: 41315000 -11.6447 -73.4807 -186.322 -98.7342 844.558 -165.972 -219.073 -204.438 -283.991 PRESSAVG: 41315000 -34.5362 -28.6614 -22.5118 -28.6614 3.34477 1.09242 -22.5118 1.09242 -36.3918 GPRESSAVG: 41315000 -34.949 -28.4438 -23.2891 -29.3295 4.27535 -0.214334 -25.944 2.84618 -36.045 TIMING: 41315000 CPU: 24355, 0.00923/step Wall: 24355, 0.00923/step, 22.2674 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41315000 1938.0683 10388.2678 6866.5475 79.8147 -81472.0246 560.4538 0.0000 0.0000 24676.1173 -36962.7551 313.5873 -61638.8724 -36779.0638 310.5390 171.7920 182.9739 349593.0123 -22.5277 -22.2396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41315000 PRESSURE: 41315500 -55.6413 86.8928 -248.114 86.8928 -105.682 -367.985 -248.114 -367.985 -295.737 GPRESSURE: 41315500 -160.282 -15.7256 -120.067 28.6681 -18.7192 -241.899 -21.289 -268.012 -193.824 PRESSAVG: 41315500 31.4419 32.094 -22.9967 32.094 -40.1555 12.8396 -22.9967 12.8396 5.34025 GPRESSAVG: 41315500 29.7079 31.6064 -23.6092 31.3924 -41.1816 14.8571 -22.2758 9.83972 6.04249 TIMING: 41315500 CPU: 24359.6, 0.00927214/step Wall: 24359.6, 0.00927214/step, 22.3677 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41315500 1907.7690 10408.5207 6922.1576 94.3590 -81635.3857 755.3403 0.0000 0.0000 24329.9203 -37217.3188 309.1878 -61547.2391 -37030.3321 309.8793 -152.3534 -124.2748 349485.8317 -1.1244 -1.8104 PRESSURE: 41316000 -198.582 128.508 267.697 128.508 -637.775 -139.142 267.697 -139.142 -171.445 GPRESSURE: 41316000 -139.761 -70.3808 271.299 15.6387 -745.011 -167.678 16.294 -208.098 -136.434 PRESSAVG: 41316000 20.3856 14.9381 31.5027 14.9381 -4.09402 -16.6669 31.5027 -16.6669 19.4458 GPRESSAVG: 41316000 19.7645 16.5272 31.6702 14.4599 -4.33466 -16.1387 30.1472 -16.0676 19.2749 TIMING: 41316000 CPU: 24364.2, 0.00920334/step Wall: 24364.2, 0.00920334/step, 22.2005 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41316000 1934.2639 10621.6397 6901.1127 98.5988 -81230.9686 392.8870 0.0000 0.0000 24391.3705 -36891.0959 309.9687 -61282.4664 -36718.9973 309.5650 -335.9339 -340.4019 349867.1260 11.9125 11.5683 LDB: ============= START OF LOAD BALANCING ============== 24367.6 LDB: ============== END OF LOAD BALANCING =============== 24367.6 LDB: =============== DONE WITH MIGRATION ================ 24367.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24368 LDB: Largest compute 1084 load 0.042850 is 13.0% of average load 0.330657 LDB: Average compute 0.011231 is 3.4% of average load 0.330657 LDB: TIME 24368 LOAD: AVG 0.330657 MAX 0.352974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24368 LOAD: AVG 0.330657 MAX 0.352974 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24368 LOAD: AVG 0.330657 MAX 0.348373 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24368 LDB: =============== DONE WITH MIGRATION ================ 24368 Info: useSync: 1 useProxySync: 0 PRESSURE: 41316500 -544.501 191.203 77.8109 191.203 -448.968 297.116 77.8109 297.116 -870.95 GPRESSURE: 41316500 -576.915 175.387 -14.2713 187.416 -383.718 333.913 357.802 212.724 -850.217 PRESSAVG: 41316500 19.9683 35.6779 18.5014 35.6779 4.1688 51.3801 18.5014 51.3801 -39.3775 GPRESSAVG: 41316500 18.5966 33.8005 16.5436 36.259 3.19179 50.7034 18.8555 52.4884 -39.6921 TIMING: 41316500 CPU: 24368.8, 0.0092876/step Wall: 24368.8, 0.0092876/step, 22.4025 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41316500 1927.9336 10568.4625 6890.9460 89.0233 -81268.8740 324.2496 0.0000 0.0000 24729.5139 -36738.7450 314.2659 -61468.2589 -36556.6440 311.6375 -621.4733 -603.6167 349903.1661 -5.0801 -5.9679 PRESSURE: 41317000 -355.215 116.057 -216.969 116.057 194.656 -508.141 -216.969 -508.141 -24.0726 GPRESSURE: 41317000 -241.495 253.448 -160.147 58.2265 217.224 -532.71 -238.481 -463.469 4.07262 PRESSAVG: 41317000 21.4984 45.0662 65.8712 45.0662 38.261 31.7344 65.8712 31.7344 11.4499 GPRESSAVG: 41317000 22.5662 46.9193 65.8266 41.1738 38.4603 31.2705 66.1357 31.4125 12.1029 TIMING: 41317000 CPU: 24373.5, 0.00927697/step Wall: 24373.5, 0.00927697/step, 22.3755 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41317000 1882.6137 10502.1186 6859.4846 82.6205 -81376.1970 681.3963 0.0000 0.0000 24294.0240 -37073.9392 308.7316 -61367.9632 -36897.7304 311.5328 -61.5440 -6.7328 350796.7613 23.7364 24.3765 PRESSURE: 41317500 123.113 -57.3999 57.8593 -57.3999 11.788 73.5741 57.8593 73.5741 -181.689 GPRESSURE: 41317500 117.043 -152.02 -67.6267 -3.43565 -26.7617 89.4519 -4.30302 19.713 -132.414 PRESSAVG: 41317500 -17.2421 -4.81478 -17.9887 -4.81478 32.5113 -9.99656 -17.9887 -9.99656 29.0364 GPRESSAVG: 41317500 -15.8019 -5.68792 -17.3178 -2.63258 32.8102 -10.1575 -18.8833 -9.08292 29.51 TIMING: 41317500 CPU: 24378.1, 0.00924898/step Wall: 24378.1, 0.00924898/step, 22.3067 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41317500 1820.0466 10511.3364 6923.9782 83.4441 -81226.0750 455.0147 0.0000 0.0000 24432.4204 -36999.8346 310.4904 -61432.2550 -36811.1099 310.3214 -15.5961 -14.0440 350605.0694 14.7685 15.5061 LDB: ============= START OF LOAD BALANCING ============== 24382.4 LDB: ============== END OF LOAD BALANCING =============== 24382.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24382.4 LDB: ============= START OF LOAD BALANCING ============== 24382.8 LDB: Largest compute 3369 load 0.040130 is 12.2% of average load 0.328879 LDB: Average compute 0.011227 is 3.4% of average load 0.328879 LDB: TIME 24382.8 LOAD: AVG 0.328879 MAX 0.3572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24382.8 LOAD: AVG 0.328879 MAX 0.3572 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24382.8 LOAD: AVG 0.328879 MAX 0.346524 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24382.8 LDB: =============== DONE WITH MIGRATION ================ 24382.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41318000 -442.374 108.621 11.2555 108.621 -603.292 59.1608 11.2555 59.1608 -572.213 GPRESSURE: 41318000 -384.085 7.61721 -16.7102 -52.9234 -563.862 202.915 -62.0815 -36.7117 -615.999 PRESSAVG: 41318000 -25.7959 38.8874 -22.2901 38.8874 72.6233 33.7198 -22.2901 33.7198 4.27478 GPRESSAVG: 41318000 -26.9307 39.5154 -22.8224 40.0599 73.8042 32.7801 -23.6141 35.2015 3.99824 TIMING: 41318000 CPU: 24382.8, 0.00930668/step Wall: 24382.8, 0.00930668/step, 22.4446 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41318000 1865.1685 10468.6393 6890.1788 94.1157 -81198.0830 502.3230 0.0000 0.0000 24351.5909 -37026.0667 309.4632 -61377.6576 -36853.2739 310.0375 -539.2930 -521.3150 351123.2399 17.0341 16.9572 PRESSURE: 41318500 22.2806 41.8064 311.364 41.8064 709.508 188.521 311.364 188.521 552.395 GPRESSURE: 41318500 266.079 153.029 225.128 81.96 583.708 334.524 294.41 62.895 496.528 PRESSAVG: 41318500 41.1795 51.5636 -12.1945 51.5636 -10.6078 -73.1443 -12.1945 -73.1443 1.58072 GPRESSAVG: 41318500 42.7277 53.7972 -9.53122 49.9336 -9.93122 -72.8413 -11.7678 -72.9782 1.82205 TIMING: 41318500 CPU: 24387.4, 0.00930219/step Wall: 24387.4, 0.00930219/step, 22.4325 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41318500 1913.1509 10509.8984 6911.8430 89.9490 -81482.7179 743.0993 0.0000 0.0000 24394.4074 -36920.3699 310.0073 -61314.7773 -36743.9309 310.1605 428.0612 448.7718 349390.0470 10.7175 11.5395 PRESSURE: 41319000 -465.03 211.028 83.0363 211.028 -562.224 -112.267 83.0363 -112.267 -53.9442 GPRESSURE: 41319000 -541.986 274.082 294.527 235.219 -380.665 -129.23 67.7779 -119.305 -82.8355 PRESSAVG: 41319000 18.8834 55.9299 20.8777 55.9299 40.0863 -8.2804 20.8777 -8.2804 -8.28567 GPRESSAVG: 41319000 17.9968 54.2131 22.2645 57.1417 40.4628 -7.9746 21.9402 -8.71459 -6.7532 TIMING: 41319000 CPU: 24392, 0.00926895/step Wall: 24392, 0.00926895/step, 22.3511 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41319000 1873.9516 10278.5379 6861.9811 91.5565 -81121.3460 394.3531 0.0000 0.0000 24361.9029 -37259.0629 309.5942 -61620.9658 -37074.8909 309.6825 -360.3996 -335.1621 351328.7825 16.8947 17.2354 LDB: ============= START OF LOAD BALANCING ============== 24397.3 LDB: ============== END OF LOAD BALANCING =============== 24397.3 LDB: =============== DONE WITH MIGRATION ================ 24397.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24397.6 LDB: Largest compute 1536 load 0.043439 is 13.1% of average load 0.331315 LDB: Average compute 0.011260 is 3.4% of average load 0.331315 LDB: TIME 24397.6 LOAD: AVG 0.331315 MAX 0.359061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24397.7 LOAD: AVG 0.331315 MAX 0.359061 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24397.7 LOAD: AVG 0.331315 MAX 0.348506 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24397.7 LDB: =============== DONE WITH MIGRATION ================ 24397.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41319500 180.002 181.583 156.354 181.583 747.021 284.524 156.354 284.524 222.035 GPRESSURE: 41319500 324.52 226.916 135.721 203.813 689.381 351.321 155.672 199.925 219.88 PRESSAVG: 41319500 33.4611 -24.5572 -33.7812 -24.5572 -21.8537 40.76 -33.7812 40.76 10.177 GPRESSAVG: 41319500 33.6767 -23.4616 -34.8911 -24.128 -20.3213 40.9851 -32.557 41.6715 9.89814 TIMING: 41319500 CPU: 24396.7, 0.00928474/step Wall: 24396.7, 0.00928474/step, 22.3878 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41319500 1853.0347 10294.5051 6881.7878 112.7141 -81608.9224 846.3347 0.0000 0.0000 24439.8485 -37180.6974 310.5848 -61620.5459 -37002.3776 308.4469 383.0193 411.2603 348395.2821 7.2615 7.7512 WRITING COORDINATES TO DCD FILE AT STEP 41320000 WRITING COORDINATES TO RESTART FILE AT STEP 41320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41320000 567.92 115.057 -329.905 115.057 27.2399 173.196 -329.905 173.196 -128.553 GPRESSURE: 41320000 581.171 74.4314 -335.16 -92.0153 44.8217 220.743 -553.505 364.695 -124.229 PRESSAVG: 41320000 -27.9241 -2.12617 -112.168 -2.12617 55.2745 48.1397 -112.168 48.1397 -17.6774 GPRESSAVG: 41320000 -27.3661 -0.663813 -111.739 -1.92472 54.8838 47.2965 -114.551 47.5309 -17.7873 TIMING: 41320000 CPU: 24401.3, 0.00932075/step Wall: 24401.3, 0.00932075/step, 22.4734 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41320000 1910.8167 10484.8756 6923.4494 91.8964 -81527.8531 738.3956 0.0000 0.0000 24487.5227 -36890.8966 311.1906 -61378.4194 -36709.8293 310.2728 155.5355 167.2545 350436.1253 3.2243 3.2435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41320000 PRESSURE: 41320500 126.399 -188.24 90.9746 -188.24 150.661 144.088 90.9746 144.088 -319.092 GPRESSURE: 41320500 103.267 -320.421 173.278 -137.241 203.559 95.9257 144.766 -30.4815 -341.498 PRESSAVG: 41320500 -10.0475 -8.4643 -69.0065 -8.4643 23.4609 13.3907 -69.0065 13.3907 -11.0291 GPRESSAVG: 41320500 -10.8129 -9.36398 -70.763 -8.16466 23.6221 13.2356 -68.8401 12.9972 -11.0525 TIMING: 41320500 CPU: 24406, 0.00929203/step Wall: 24406, 0.00929203/step, 22.4028 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41320500 1921.4487 10383.8266 6955.7550 106.8149 -81720.8530 723.2690 0.0000 0.0000 24298.7770 -37330.9618 308.7920 -61629.7388 -37149.2254 310.3385 -14.0106 -11.5575 348883.9969 0.7947 0.5856 LDB: ============= START OF LOAD BALANCING ============== 24412.2 LDB: ============== END OF LOAD BALANCING =============== 24412.2 LDB: =============== DONE WITH MIGRATION ================ 24412.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24412.5 LDB: Largest compute 1084 load 0.041796 is 12.7% of average load 0.329854 LDB: Average compute 0.011226 is 3.4% of average load 0.329854 LDB: TIME 24412.5 LOAD: AVG 0.329854 MAX 0.3546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24412.5 LOAD: AVG 0.329854 MAX 0.3546 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24412.5 LOAD: AVG 0.329854 MAX 0.347682 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24412.5 LDB: =============== DONE WITH MIGRATION ================ 24412.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41321000 -174.955 171.459 194.43 171.459 361.496 -66.5111 194.43 -66.5111 371.005 GPRESSURE: 41321000 -206.651 271.432 106.274 128.787 349.276 66.1881 227.999 -201.608 429.441 PRESSAVG: 41321000 3.19398 8.05669 -11.8625 8.05669 21.7816 44.217 -11.8625 44.217 -0.755015 GPRESSAVG: 41321000 3.95862 8.60778 -11.3144 7.94804 20.2762 44.7679 -11.2668 42.5462 -0.0519285 TIMING: 41321000 CPU: 24410.6, 0.00929575/step Wall: 24410.6, 0.00929575/step, 22.4105 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41321000 1834.0039 10491.5173 6817.1785 88.5574 -81360.9416 566.5389 0.0000 0.0000 24378.5154 -37184.6301 309.8053 -61563.1455 -37009.7540 310.1438 185.8486 190.6888 351211.1552 8.0735 8.0609 PRESSURE: 41321500 -188.63 164.537 -159.703 164.537 -328.284 276.213 -159.703 276.213 -89.6489 GPRESSURE: 41321500 -205.077 216.21 -111.235 98.33 -304.101 457.129 -185.512 40.2194 2.57727 PRESSAVG: 41321500 -66.0441 1.8731 0.576688 1.8731 56.0768 -48.954 0.576688 -48.954 0.372018 GPRESSAVG: 41321500 -66.845 0.821774 1.98661 2.22304 54.8173 -50.3835 2.44451 -49.1433 1.01301 TIMING: 41321500 CPU: 24415.3, 0.0092438/step Wall: 24415.3, 0.0092438/step, 22.284 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41321500 1884.2737 10386.0785 6889.7141 92.4365 -81102.4802 443.3459 0.0000 0.0000 24372.3415 -37034.2899 309.7269 -61406.6314 -36864.7330 310.3418 -202.1875 -168.8668 350347.4942 -3.1984 -3.6716 PRESSURE: 41322000 -601.734 50.0542 371.635 50.0542 267.52 194.874 371.635 194.874 -138.185 GPRESSURE: 41322000 -536.594 -63.0682 290.569 109.926 292.411 188.867 436.241 174.988 -178.86 PRESSAVG: 41322000 14.2802 11.6536 3.72631 11.6536 -36.5884 55.8688 3.72631 55.8688 14.0304 GPRESSAVG: 41322000 12.9837 12.0846 2.33384 12.9107 -37.4776 54.8907 3.80437 57.8352 13.2447 TIMING: 41322000 CPU: 24419.9, 0.00927395/step Wall: 24419.9, 0.00927395/step, 22.3554 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41322000 1847.3127 10408.6441 6826.9973 95.1426 -81297.5318 465.8285 0.0000 0.0000 24191.3885 -37462.2181 307.4273 -61653.6065 -37291.2793 309.6192 -157.4664 -141.0143 349498.3135 -2.7593 -3.7498 PRESSURE: 41322500 221.859 74.5284 -162.502 74.5284 287.021 16.4155 -162.502 16.4155 304.376 GPRESSURE: 41322500 162.469 212.486 -109.686 78.0807 366.781 62.611 36.8931 28.7676 288.982 PRESSAVG: 41322500 13.6144 -0.02335 -0.399891 -0.0233499 28.6265 -11.9418 -0.399891 -11.9418 -11.6699 GPRESSAVG: 41322500 13.9352 0.573296 -1.57787 -0.38155 26.1972 -10.5911 -1.33647 -13.2535 -10.6275 TIMING: 41322500 CPU: 24424.5, 0.00928525/step Wall: 24424.5, 0.00928525/step, 22.3813 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41322500 1928.6093 10457.3961 6797.6627 91.4694 -81592.5820 636.2524 0.0000 0.0000 24111.9993 -37569.1929 306.4184 -61681.1921 -37383.9086 308.8932 271.0851 272.7441 349152.4819 10.1903 9.8350 LDB: ============= START OF LOAD BALANCING ============== 24427 LDB: ============== END OF LOAD BALANCING =============== 24427 LDB: =============== DONE WITH MIGRATION ================ 24427 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24427.4 LDB: Largest compute 3083 load 0.045605 is 13.8% of average load 0.329905 LDB: Average compute 0.011234 is 3.4% of average load 0.329905 LDB: TIME 24427.4 LOAD: AVG 0.329905 MAX 0.359652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24427.4 LOAD: AVG 0.329905 MAX 0.359652 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24427.4 LOAD: AVG 0.329905 MAX 0.347794 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24427.4 LDB: =============== DONE WITH MIGRATION ================ 24427.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41323000 -363.339 148.704 -37.7622 148.704 -83.4214 73.3283 -37.7622 73.3283 29.078 GPRESSURE: 41323000 -249.312 -45.7811 -16.8105 62.4985 -98.5227 97.5606 -94.6764 89.4402 57.9392 PRESSAVG: 41323000 37.2368 -33.629 6.81714 -33.629 5.68503 -35.4374 6.81714 -35.4374 7.37505 GPRESSAVG: 41323000 38.8437 -34.5778 7.15525 -33.3373 5.99631 -35.6336 5.38287 -36.0057 7.42309 TIMING: 41323000 CPU: 24429.2, 0.00933495/step Wall: 24429.2, 0.00933495/step, 22.4998 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41323000 1902.6904 10325.1356 6831.4860 78.1817 -81565.4809 416.7221 0.0000 0.0000 24292.4667 -37718.7984 308.7118 -62011.2650 -37540.9890 307.5598 -139.2276 -96.6319 349806.3504 16.7656 17.4210 PRESSURE: 41323500 96.2408 -217.049 319.5 -217.049 850.449 -143.757 319.5 -143.757 117.619 GPRESSURE: 41323500 165.185 -141.222 343.524 -298.037 844.702 16.2779 -49.1945 -274.917 143.081 PRESSAVG: 41323500 8.35201 -34.1764 34.7936 -34.1764 -0.904521 6.6163 34.7936 6.6163 -18.3861 GPRESSAVG: 41323500 6.50945 -33.0634 37.2575 -33.9526 -2.36814 7.72958 31.8142 7.58333 -17.6254 TIMING: 41323500 CPU: 24433.8, 0.00921701/step Wall: 24433.8, 0.00921701/step, 22.2143 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41323500 1863.4872 10507.4104 6788.0530 85.2515 -81752.9100 659.1126 0.0000 0.0000 24407.5551 -37442.0402 310.1744 -61849.5953 -37267.0503 309.1734 354.7696 384.3223 350067.1213 -3.6462 -4.4947 PRESSURE: 41324000 304.736 -127.431 -23.9722 -127.431 43.5125 153.045 -23.9722 153.045 190.294 GPRESSURE: 41324000 450.275 -113.632 11.3391 1.19753 114.45 48.3331 -36.053 153.942 136.514 PRESSAVG: 41324000 -42.6133 -6.77085 -17.0999 -6.77085 38.398 -3.99688 -17.0999 -3.99688 -8.96945 GPRESSAVG: 41324000 -42.2158 -5.9223 -17.4488 -7.06932 39.6341 -5.06586 -15.8414 -4.76585 -11.1822 TIMING: 41324000 CPU: 24438.4, 0.00925791/step Wall: 24438.4, 0.00925791/step, 22.3116 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41324000 1869.1578 10467.3060 6791.6386 88.5399 -81866.8489 913.9517 0.0000 0.0000 24430.0247 -37306.2302 310.4599 -61736.2549 -37136.4031 309.0727 179.5141 233.7462 349516.5262 -4.3949 -4.5880 LDB: ============= START OF LOAD BALANCING ============== 24441.8 LDB: ============== END OF LOAD BALANCING =============== 24441.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24441.8 LDB: ============= START OF LOAD BALANCING ============== 24442.2 LDB: Largest compute 798 load 0.041585 is 12.6% of average load 0.330709 LDB: Average compute 0.011277 is 3.4% of average load 0.330709 LDB: TIME 24442.2 LOAD: AVG 0.330709 MAX 0.3533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24442.2 LOAD: AVG 0.330709 MAX 0.3533 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24442.2 LOAD: AVG 0.330709 MAX 0.348348 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24442.2 LDB: =============== DONE WITH MIGRATION ================ 24442.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41324500 189.97 -7.5749 -25.4476 -7.5749 -208.463 -250.656 -25.4476 -250.656 254.74 GPRESSURE: 41324500 296.638 -59.8168 -71.5192 130.394 -214.986 -319.96 -95.8927 -165.497 195.913 PRESSAVG: 41324500 -31.2099 -7.83573 -65.0597 -7.83573 3.18879 -59.8817 -65.0597 -59.8816 -8.93906 GPRESSAVG: 41324500 -30.6946 -9.00649 -66.0668 -7.39511 1.81702 -60.0761 -63.3764 -60.5957 -7.63021 TIMING: 41324500 CPU: 24443.1, 0.00931445/step Wall: 24443.1, 0.00931445/step, 22.4465 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41324500 1870.1216 10441.9981 6820.8818 92.2354 -81658.2908 626.6656 0.0000 0.0000 24539.0997 -37267.2887 311.8461 -61806.3884 -37090.2092 309.4156 78.7492 92.5218 349748.3746 -12.3201 -12.1693 WRITING COORDINATES TO DCD FILE AT STEP 41325000 WRITING COORDINATES TO RESTART FILE AT STEP 41325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41325000 629.839 -15.0897 -87.2032 -15.0897 448.228 -175.685 -87.2032 -175.685 -392.408 GPRESSURE: 41325000 541.374 99.8392 -107.906 -149.411 488.761 -367.659 29.3576 53.4516 -224.44 PRESSAVG: 41325000 22.5888 23.068 -31.5678 23.068 19.6098 -36.8783 -31.5678 -36.8783 -4.4512 GPRESSAVG: 41325000 19.4251 21.758 -30.2911 22.3714 21.7808 -38.151 -32.01 -36.1744 -5.01255 TIMING: 41325000 CPU: 24447.8, 0.00930681/step Wall: 24447.8, 0.00930682/step, 22.4268 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41325000 1935.8386 10325.9619 6827.2830 90.1910 -81772.5184 910.9120 0.0000 0.0000 24301.1081 -37381.2239 308.8216 -61682.3319 -37209.9297 309.7649 228.5529 268.5649 349646.0967 12.5825 12.0644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41325000 PRESSURE: 41325500 -89.241 303.343 -94.6063 303.343 -156.848 -65.9818 -94.6063 -65.9818 -576.079 GPRESSURE: 41325500 -74.9817 203.008 -0.164017 386.595 -272.484 -189.353 -286.461 -22.2122 -414.674 PRESSAVG: 41325500 -45.2923 71.5688 -27.2299 71.5688 60.0232 1.83762 -27.2299 1.83762 -8.70956 GPRESSAVG: 41325500 -43.283 69.8279 -26.8336 73.0303 60.6283 -0.642155 -28.8912 2.85154 -9.83454 TIMING: 41325500 CPU: 24452.4, 0.0092693/step Wall: 24452.4, 0.0092693/step, 22.3352 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41325500 1922.2038 10429.1902 6817.1486 108.8567 -81431.1670 463.1524 0.0000 0.0000 24236.8434 -37453.7719 308.0050 -61690.6153 -37275.9250 308.2273 -274.0559 -254.0466 350483.8213 2.0071 2.5036 LDB: ============= START OF LOAD BALANCING ============== 24456.7 LDB: ============== END OF LOAD BALANCING =============== 24456.7 LDB: =============== DONE WITH MIGRATION ================ 24456.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24457.1 LDB: Largest compute 1404 load 0.041323 is 12.5% of average load 0.329761 LDB: Average compute 0.011271 is 3.4% of average load 0.329761 LDB: TIME 24457.1 LOAD: AVG 0.329761 MAX 0.354422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24457.1 LOAD: AVG 0.329761 MAX 0.354422 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24457.1 LOAD: AVG 0.329761 MAX 0.34714 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24457.1 LDB: =============== DONE WITH MIGRATION ================ 24457.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41326000 -74.1771 -162.95 -226.335 -162.95 -156.973 -368.168 -226.335 -368.168 -327.573 GPRESSURE: 41326000 14.8841 61.9451 -161.817 -38.83 -141.479 -306.261 -33.6678 -386.798 -387.852 PRESSAVG: 41326000 -29.0212 51.3784 -59.0377 51.3784 35.7823 18.8772 -59.0377 18.8772 25.3785 GPRESSAVG: 41326000 -28.7845 52.6738 -59.766 48.9909 35.625 18.6285 -57.3073 16.5801 26.5072 TIMING: 41326000 CPU: 24457, 0.00931551/step Wall: 24457, 0.00931551/step, 22.4452 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41326000 1897.6442 10577.9670 6842.8067 89.1354 -81335.1220 439.5981 0.0000 0.0000 24300.9977 -37186.9728 308.8202 -61487.9705 -37010.6038 308.5837 -186.2411 -171.4821 350976.4450 10.7132 11.1159 PRESSURE: 41326500 225.389 -68.0916 163.157 -68.0916 320.195 -180.546 163.157 -180.546 408.764 GPRESSURE: 41326500 291.822 -41.9195 178.325 -186.317 329.831 -163.24 104.417 -273.473 317.107 PRESSAVG: 41326500 -70.8149 63.5319 -60.6839 63.5319 31.4353 8.62106 -60.6839 8.62106 -8.12599 GPRESSAVG: 41326500 -71.5084 65.4932 -61.512 62.3167 30.378 7.8369 -61.0205 9.35165 -6.95598 TIMING: 41326500 CPU: 24461.7, 0.00924878/step Wall: 24461.7, 0.00924878/step, 22.2831 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41326500 1950.7729 10426.6785 6880.5331 90.2030 -81566.3988 623.1440 0.0000 0.0000 24395.4187 -37199.6485 310.0202 -61595.0672 -37022.7541 309.6565 318.1162 312.9199 350099.9769 -15.8352 -16.0288 PRESSURE: 41327000 -119.294 129.153 -136.576 129.153 295.542 -210.217 -136.576 -210.217 159.483 GPRESSURE: 41327000 -191.97 198.064 -301.817 143.625 397.279 -179.639 78.3195 -304.974 192.185 PRESSAVG: 41327000 52.558 33.6571 -10.3601 33.6571 -20.0798 -74.5437 -10.3601 -74.5437 24.1166 GPRESSAVG: 41327000 52.7739 32.1459 -11.0139 35.4451 -18.0994 -72.702 -9.25903 -73.2011 23.2626 TIMING: 41327000 CPU: 24466.3, 0.00923201/step Wall: 24466.3, 0.00923201/step, 22.2415 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41327000 1915.2305 10506.9080 6786.3957 105.0963 -81741.3778 667.6166 0.0000 0.0000 24282.8557 -37477.2749 308.5897 -61760.1305 -37295.4041 309.8333 111.9104 132.4982 348327.2806 18.8649 19.3124 LDB: ============= START OF LOAD BALANCING ============== 24471.5 LDB: ============== END OF LOAD BALANCING =============== 24471.5 LDB: =============== DONE WITH MIGRATION ================ 24471.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24471.9 LDB: Largest compute 798 load 0.042903 is 13.0% of average load 0.330324 LDB: Average compute 0.011282 is 3.4% of average load 0.330324 LDB: TIME 24471.9 LOAD: AVG 0.330324 MAX 0.356542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24471.9 LOAD: AVG 0.330324 MAX 0.356542 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24471.9 LOAD: AVG 0.330324 MAX 0.347449 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24471.9 LDB: =============== DONE WITH MIGRATION ================ 24471.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41327500 -153.598 213.93 173.906 213.93 252.294 113.703 173.906 113.703 178.511 GPRESSURE: 41327500 -125.8 190.709 178.796 182.338 200.779 240.061 173.495 121.128 281.795 PRESSAVG: 41327500 -11.2413 -11.0786 -19.5617 -11.0786 17.2405 -2.15299 -19.5617 -2.15299 -0.784412 GPRESSAVG: 41327500 -11.6789 -10.3186 -18.039 -10.6184 17.8689 -2.32922 -21.1812 -3.05463 0.920832 TIMING: 41327500 CPU: 24471, 0.00933427/step Wall: 24471, 0.00933427/step, 22.4865 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41327500 1914.5446 10446.0684 6810.7878 83.5532 -81535.6245 616.8974 0.0000 0.0000 24335.7975 -37327.9757 309.2625 -61663.7731 -37152.5773 309.5059 92.4025 118.9248 349101.8209 1.7383 2.3703 PRESSURE: 41328000 83.1545 -59.3692 -307.249 -59.3692 727.09 -229.893 -307.249 -229.893 318.749 GPRESSURE: 41328000 130.755 90.9138 -247.003 2.41229 765.497 -18.2407 -208.552 -183.367 296.036 PRESSAVG: 41328000 2.03286 32.4886 7.46692 32.4886 20.3405 2.71706 7.46692 2.71706 7.6545 GPRESSAVG: 41328000 -0.968919 33.1641 7.08624 31.1471 22.298 1.36418 7.35431 2.19301 7.24273 TIMING: 41328000 CPU: 24475.6, 0.00922345/step Wall: 24475.6, 0.00922345/step, 22.2183 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41328000 1848.1457 10509.4081 6811.5039 92.2469 -81492.4984 658.1051 0.0000 0.0000 24439.9437 -37133.1449 310.5860 -61573.0886 -36949.8059 310.6763 376.3313 397.4294 348329.8466 10.0093 9.5239 PRESSURE: 41328500 360.039 132.694 173.697 132.694 535.542 -89.3433 173.697 -89.3433 -481.364 GPRESSURE: 41328500 324.038 -18.9042 191.261 109.086 631.628 -248.337 69.8328 83.7811 -448.633 PRESSAVG: 41328500 46.8301 25.7024 -23.3857 25.7024 -6.28201 6.52524 -23.3857 6.52524 17.3237 GPRESSAVG: 41328500 47.1047 25.9046 -22.3094 28.3445 -5.91529 7.57292 -21.6071 3.67049 16.5569 TIMING: 41328500 CPU: 24480.2, 0.00933486/step Wall: 24480.2, 0.00933486/step, 22.4853 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41328500 1866.5291 10590.2986 6800.7935 81.6689 -81603.1764 697.8300 0.0000 0.0000 24416.8496 -37149.2067 310.2925 -61566.0563 -36981.3729 310.2790 138.0722 169.0110 349465.9342 19.2906 19.2488 LDB: ============= START OF LOAD BALANCING ============== 24486.4 LDB: ============== END OF LOAD BALANCING =============== 24486.4 LDB: =============== DONE WITH MIGRATION ================ 24486.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24486.8 LDB: Largest compute 1766 load 0.041093 is 12.5% of average load 0.328824 LDB: Average compute 0.011247 is 3.4% of average load 0.328824 LDB: TIME 24486.8 LOAD: AVG 0.328824 MAX 0.356641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24486.8 LOAD: AVG 0.328824 MAX 0.356641 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24486.8 LOAD: AVG 0.328824 MAX 0.346334 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24486.8 LDB: =============== DONE WITH MIGRATION ================ 24486.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41329000 -609.382 -178.242 296.407 -178.242 49.7633 -19.4445 296.407 -19.4445 -251.25 GPRESSURE: 41329000 -536.944 9.44119 430.403 -366.917 71.3225 17.7663 166.776 -124.513 -251.114 PRESSAVG: 41329000 -1.3686 8.60002 22.2346 8.60002 1.07975 62.9029 22.2346 62.9029 -18.2108 GPRESSAVG: 41329000 -1.92721 9.02608 23.1239 5.80428 0.803427 65.8696 21.523 61.1026 -17.9505 TIMING: 41329000 CPU: 24484.9, 0.00937135/step Wall: 24484.9, 0.00937135/step, 22.5719 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41329000 1893.4550 10405.0850 6837.1775 82.4233 -81584.5856 625.9566 0.0000 0.0000 24638.7275 -37101.7607 313.1122 -61740.4882 -36925.3590 309.9338 -270.2896 -238.9120 349675.3551 -6.1666 -6.3581 PRESSURE: 41329500 -335.003 -21.6142 335.561 -21.6142 -177.478 588.215 335.561 588.215 212.693 GPRESSURE: 41329500 -141.854 -7.45748 278.707 -293.001 -179.763 593.33 330.476 407.985 70.8704 PRESSAVG: 41329500 42.8248 0.775726 -2.30594 0.775726 -36.3843 -10.2041 -2.30594 -10.2041 -16.3628 GPRESSAVG: 41329500 42.7762 0.872039 -3.49536 0.338937 -36.2133 -10.4752 -0.707089 -6.35161 -16.2724 TIMING: 41329500 CPU: 24489.6, 0.0093161/step Wall: 24489.6, 0.00931611/step, 22.4376 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41329500 1900.1144 10573.6977 6859.8127 98.9765 -81078.6075 292.1665 0.0000 0.0000 24376.4624 -36977.3773 309.7793 -61353.8397 -36795.9891 310.7358 -99.9295 -83.5823 349917.2523 -3.3074 -3.2365 WRITING COORDINATES TO DCD FILE AT STEP 41330000 WRITING COORDINATES TO RESTART FILE AT STEP 41330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41330000 101.509 327.361 -240.309 327.361 -338.542 10.4992 -240.309 10.4992 -407.116 GPRESSURE: 41330000 -26.3976 111.877 -199.505 152.589 -256.695 124.159 -205.616 -4.97453 -287.077 PRESSAVG: 41330000 44.7697 -36.8812 -8.26815 -36.8812 -65.7548 5.61913 -8.26815 5.61913 -16.646 GPRESSAVG: 41330000 45.2354 -37.1676 -8.60119 -36.2597 -66.0138 6.34999 -7.46848 4.55708 -15.98 TIMING: 41330000 CPU: 24494.2, 0.00933333/step Wall: 24494.2, 0.00933333/step, 22.4778 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41330000 1947.6837 10459.6177 6908.4566 97.6380 -81610.1142 589.0155 0.0000 0.0000 24524.3538 -37083.3487 311.6587 -61607.7025 -36899.7788 310.8771 -214.7161 -190.0566 350560.9456 -12.5437 -12.2528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41330000 PRESSURE: 41330500 638.859 -3.60386 -206.227 -3.60386 687.218 453.624 -206.227 453.624 331.658 GPRESSURE: 41330500 505.16 -26.2831 -121.963 -160.768 827.426 436.935 -191.833 338.274 448.233 PRESSAVG: 41330500 27.4994 29.3381 33.3529 29.3381 -61.1129 -4.37159 33.3529 -4.37159 9.40137 GPRESSAVG: 41330500 27.5317 29.8558 35.2785 31.3093 -61.0094 -5.71115 33.4286 -2.4008 7.26362 TIMING: 41330500 CPU: 24498.9, 0.00926835/step Wall: 24498.9, 0.00926835/step, 22.32 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41330500 1885.0167 10510.6911 6881.6877 93.8345 -81723.1714 858.0422 0.0000 0.0000 24306.4522 -37187.4469 308.8896 -61493.8991 -37005.5787 310.7831 552.5784 593.6066 350357.9423 -8.0707 -8.7380 LDB: ============= START OF LOAD BALANCING ============== 24501.3 LDB: ============== END OF LOAD BALANCING =============== 24501.3 LDB: =============== DONE WITH MIGRATION ================ 24501.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24501.7 LDB: Largest compute 3310 load 0.040931 is 12.5% of average load 0.327993 LDB: Average compute 0.011201 is 3.4% of average load 0.327993 LDB: TIME 24501.7 LOAD: AVG 0.327993 MAX 0.35587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24501.7 LOAD: AVG 0.327993 MAX 0.35587 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24501.7 LOAD: AVG 0.327993 MAX 0.345271 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24501.7 LDB: =============== DONE WITH MIGRATION ================ 24501.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41331000 525.576 200.148 137.455 200.148 197.621 -155.685 137.455 -155.685 592.904 GPRESSURE: 41331000 478.302 123.398 176.036 18.5328 233.202 -222.327 34.5234 -189.498 663.489 PRESSAVG: 41331000 -12.4037 24.3043 63.8855 24.3043 -1.46525 17.083 63.8855 17.083 -11.562 GPRESSAVG: 41331000 -12.9128 24.8865 64.7517 22.2647 -2.80064 19.2744 63.6937 16.5183 -11.5523 TIMING: 41331000 CPU: 24503.6, 0.00944166/step Wall: 24503.6, 0.00944166/step, 22.736 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41331000 1876.1496 10430.2143 6843.6045 92.5262 -81497.0235 733.4280 0.0000 0.0000 24424.5435 -37096.5575 310.3903 -61521.1010 -36914.6233 310.5144 438.7004 458.3308 350033.4047 -8.4770 -9.0886 PRESSURE: 41331500 158.062 187.194 -445.351 187.194 263.214 -27.3263 -445.351 -27.3263 228.071 GPRESSURE: 41331500 184.312 139.609 -232.525 -84.798 232.792 -36.4042 -308.145 102.74 230.437 PRESSAVG: 41331500 12.8304 36.3704 17.2194 36.3704 1.57209 -7.91126 17.2194 -7.91126 -2.44609 GPRESSAVG: 41331500 12.4237 35.8017 15.634 37.7043 1.7259 -8.98591 18.1909 -7.51157 -2.2114 TIMING: 41331500 CPU: 24508.3, 0.00933011/step Wall: 24508.3, 0.00933011/step, 22.4661 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41331500 1868.7334 10400.9438 6831.0256 93.5857 -81579.5512 687.0164 0.0000 0.0000 24576.7847 -37121.4617 312.3250 -61698.2464 -36936.3203 311.8738 216.4487 215.8469 348416.8580 3.9855 3.9794 PRESSURE: 41332000 -54.9082 -39.7641 191.243 -39.7641 -429.186 186.327 191.243 186.327 -647.652 GPRESSURE: 41332000 69.6643 34.4193 276.677 -166.845 -439.61 198.944 48.3477 123.52 -751.016 PRESSAVG: 41332000 -3.75737 54.0221 16.8883 54.0221 -27.0022 -2.0417 16.8883 -2.0417 19.5669 GPRESSAVG: 41332000 -3.86116 54.8877 17.0816 54.1529 -27.7749 -1.70655 16.8247 -3.47917 19.4159 TIMING: 41332000 CPU: 24512.9, 0.00935891/step Wall: 24512.9, 0.00935891/step, 22.5342 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41332000 1948.1146 10355.6820 6851.7334 89.0172 -81511.8951 673.6208 0.0000 0.0000 24556.8272 -37036.8998 312.0714 -61593.7269 -36857.1834 311.2779 -377.2489 -373.6539 348864.1409 -3.7309 -4.0734 LDB: ============= START OF LOAD BALANCING ============== 24516.3 LDB: ============== END OF LOAD BALANCING =============== 24516.3 LDB: =============== DONE WITH MIGRATION ================ 24516.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24516.7 LDB: Largest compute 3083 load 0.040251 is 12.2% of average load 0.330088 LDB: Average compute 0.011254 is 3.4% of average load 0.330088 LDB: TIME 24516.7 LOAD: AVG 0.330088 MAX 0.357805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24516.7 LOAD: AVG 0.330088 MAX 0.357805 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24516.7 LOAD: AVG 0.330088 MAX 0.346874 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24516.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24516.7 PRESSURE: 41332500 -88.3695 17.0266 227.211 17.0266 -223.709 1.31768 227.211 1.31768 412.496 GPRESSURE: 41332500 127.734 19.0687 134.855 92.8821 -238.216 71.2891 235.059 100.012 238.107 PRESSAVG: 41332500 59.0597 51.919 14.6673 51.919 -52.6421 26.1682 14.6673 26.1682 28.3216 GPRESSAVG: 41332500 57.9384 51.4081 14.5493 49.5723 -52.0546 25.9614 15.0983 28.3949 27.111 TIMING: 41332500 CPU: 24517.6, 0.00931952/step Wall: 24517.6, 0.00931952/step, 22.438 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41332500 1921.4729 10357.0743 6815.2480 88.2757 -81239.3770 460.9665 0.0000 0.0000 24596.6303 -36999.7094 312.5772 -61596.3397 -36809.9492 310.7388 33.4726 42.5417 350349.9081 11.5797 10.9983 PRESSURE: 41333000 -145.503 135.654 152.272 135.654 -448.633 236.879 152.272 236.879 -39.5806 GPRESSURE: 41333000 -97.061 -27.2059 192.867 225.266 -300.092 34.2177 235.079 138.011 -100.526 PRESSAVG: 41333000 63.863 73.9553 -8.30745 73.9553 -47.4801 59.2522 -8.30745 59.2522 -13.604 GPRESSAVG: 41333000 63.3837 73.4388 -7.31968 72.4136 -47.3238 60.293 -8.54625 61.3252 -14.2698 TIMING: 41333000 CPU: 24522.3, 0.00937174/step Wall: 24522.3, 0.00937174/step, 22.5625 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41333000 1902.7945 10513.8426 6781.2795 87.5259 -81228.8803 515.1121 0.0000 0.0000 24523.7612 -36904.5645 311.6511 -61428.3257 -36730.2658 310.9817 -211.2391 -165.8928 351691.9355 0.9263 0.5967 PRESSURE: 41333500 137.26 -122.569 7.62228 -122.569 -96.0732 571.446 7.62228 571.446 12.4957 GPRESSURE: 41333500 186.307 -147.293 139.112 0.402619 -117.124 544.858 -28.6743 377.421 40.2327 PRESSAVG: 41333500 -35.8448 73.0338 24.7535 73.0338 15.3489 -12.8116 24.7535 -12.8116 -1.47893 GPRESSAVG: 41333500 -33.7519 74.2473 25.6861 72.5795 14.4889 -13.6487 25.5501 -13.1035 -1.99585 TIMING: 41333500 CPU: 24526.9, 0.00926761/step Wall: 24526.9, 0.00926761/step, 22.3105 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41333500 1879.4892 10428.2786 6864.6701 87.2466 -81556.9263 767.1847 0.0000 0.0000 24505.7938 -37024.2634 311.4228 -61530.0572 -36849.0898 310.9363 17.8941 36.4718 349471.4381 -7.3249 -7.0863 LDB: ============= START OF LOAD BALANCING ============== 24531.2 LDB: ============== END OF LOAD BALANCING =============== 24531.2 LDB: =============== DONE WITH MIGRATION ================ 24531.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24531.6 LDB: Largest compute 3084 load 0.041386 is 12.5% of average load 0.329857 LDB: Average compute 0.011270 is 3.4% of average load 0.329857 LDB: TIME 24531.6 LOAD: AVG 0.329857 MAX 0.350664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24531.6 LOAD: AVG 0.329857 MAX 0.350664 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24531.6 LOAD: AVG 0.329857 MAX 0.347373 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24531.6 LDB: =============== DONE WITH MIGRATION ================ 24531.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41334000 -312.8 -77.7566 34.4382 -77.7566 562.035 -183.035 34.4382 -183.035 -0.427987 GPRESSURE: 41334000 -194.761 143.052 -43.1812 -49.2013 454.76 -215.172 -16.8531 -185.647 72.1636 PRESSAVG: 41334000 35.9196 28.541 58.1132 28.541 -57.4322 -37.2941 58.1132 -37.2941 -19.3694 GPRESSAVG: 41334000 35.4366 28.4979 57.2567 28.6631 -57.526 -37.007 58.0228 -38.868 -19.1575 TIMING: 41334000 CPU: 24531.6, 0.00926591/step Wall: 24531.6, 0.00926591/step, 22.3051 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41334000 1920.2549 10534.4365 6855.9257 102.6252 -81651.2364 661.8996 0.0000 0.0000 24407.6136 -37168.4810 310.1751 -61576.0945 -36998.4363 309.7871 82.9357 110.7209 348845.5664 -13.6274 -13.7490 PRESSURE: 41334500 68.4875 96.5499 346.058 96.5499 236.578 -144.063 346.058 -144.063 465.524 GPRESSURE: 41334500 231.353 64.9662 346.017 133.172 180.852 -79.1174 309.197 -160.327 420.728 PRESSAVG: 41334500 7.33678 -47.0912 -16.6169 -47.0912 35.4019 12.1742 -16.6169 12.1742 -19.4877 GPRESSAVG: 41334500 7.16777 -46.8004 -16.8023 -46.5088 37.3749 11.3582 -16.7035 10.6446 -19.1558 TIMING: 41334500 CPU: 24536.2, 0.00927135/step Wall: 24536.2, 0.00927135/step, 22.3169 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41334500 1867.0254 10365.2278 6845.0786 84.9994 -81452.8049 525.1256 0.0000 0.0000 24552.4471 -37212.9010 312.0157 -61765.3481 -37029.9162 310.2851 256.8630 277.6440 350456.1791 7.7503 8.4623 WRITING COORDINATES TO DCD FILE AT STEP 41335000 WRITING COORDINATES TO RESTART FILE AT STEP 41335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41335000 615.476 132.655 -74.9424 132.655 -87.3265 73.5081 -74.9424 73.5081 220.96 GPRESSURE: 41335000 513.675 14.3604 22.3046 -13.5936 55.878 60.8493 137.81 -182.666 214.123 PRESSAVG: 41335000 39.9076 13.6511 44.6479 13.6511 -48.6115 1.84776 44.6479 1.84776 -2.7804 GPRESSAVG: 41335000 39.3243 12.7246 45.407 13.6937 -49.3048 3.47492 45.257 2.89931 -2.74756 TIMING: 41335000 CPU: 24540.8, 0.00928468/step Wall: 24540.8, 0.00928468/step, 22.3477 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41335000 1930.3198 10440.9832 6823.5187 78.5829 -81338.3751 519.4366 0.0000 0.0000 24287.9852 -37257.5486 308.6549 -61545.5338 -37085.0267 309.7599 249.7033 261.2255 349558.9368 -3.8281 -4.2427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41335000 LDB: ============= START OF LOAD BALANCING ============== 24546.1 LDB: ============== END OF LOAD BALANCING =============== 24546.1 LDB: =============== DONE WITH MIGRATION ================ 24546.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24546.5 LDB: Largest compute 1184 load 0.039697 is 12.0% of average load 0.330830 LDB: Average compute 0.011286 is 3.4% of average load 0.330830 LDB: TIME 24546.5 LOAD: AVG 0.33083 MAX 0.36156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24546.5 LOAD: AVG 0.33083 MAX 0.36156 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24546.5 LOAD: AVG 0.33083 MAX 0.348543 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24546.5 LDB: =============== DONE WITH MIGRATION ================ 24546.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41335500 540.184 -125.463 223.342 -125.463 568.348 -476.934 223.342 -476.934 -40.3888 GPRESSURE: 41335500 395.887 -117.027 256.853 -352.268 622.973 -326.499 172.406 -494.13 59.4795 PRESSAVG: 41335500 25.4706 -18.3811 -27.4264 -18.3811 20.6958 30.563 -27.4264 30.563 -5.33268 GPRESSAVG: 41335500 27.7436 -18.1759 -28.035 -17.947 18.9587 28.9771 -26.7486 30.0477 -4.39215 TIMING: 41335500 CPU: 24545.5, 0.00931025/step Wall: 24545.5, 0.00931025/step, 22.408 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41335500 1890.1564 10626.2481 6848.5752 91.2473 -81785.6289 873.4578 0.0000 0.0000 24497.2298 -36958.7142 311.3140 -61455.9440 -36797.3576 311.0903 356.0478 359.4462 349366.8767 13.6112 14.1034 PRESSURE: 41336000 -400.458 -198.377 -143.616 -198.377 -25.003 -85.491 -143.616 -85.491 275.667 GPRESSURE: 41336000 -249.362 -152.001 -114.342 -22.6286 57.9791 -168.77 -79.4548 -10.1464 120.176 PRESSAVG: 41336000 -9.21302 18.6857 36.1282 18.6857 40.7565 -62.9197 36.1282 -62.9197 -33.2079 GPRESSAVG: 41336000 -8.77696 21.6875 36.6457 19.504 39.4323 -60.6326 36.8472 -63.5089 -32.11 TIMING: 41336000 CPU: 24550.1, 0.00928255/step Wall: 24550.1, 0.00928255/step, 22.34 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41336000 1891.8328 10542.8267 6849.0057 76.0626 -81486.3139 552.4556 0.0000 0.0000 24329.3074 -37244.8232 309.1800 -61574.1306 -37065.5709 311.3260 -49.9316 -23.7357 349756.0572 -0.5548 -0.4849 PRESSURE: 41336500 -391.262 -77.7809 -52.0365 -77.7809 -380.433 49.2902 -52.0365 49.2902 201.362 GPRESSURE: 41336500 -176.513 -135.032 18.5379 -79.6558 -437.755 9.55791 -79.1644 42.1171 97.9004 PRESSAVG: 41336500 6.82335 65.8522 11.8523 65.8522 -14.2425 -28.7485 11.8523 -28.7485 -10.502 GPRESSAVG: 41336500 6.0922 66.4624 11.7627 66.8953 -14.6812 -28.0879 11.792 -30.5841 -9.86028 TIMING: 41336500 CPU: 24554.8, 0.00926443/step Wall: 24554.8, 0.00926443/step, 22.2951 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41336500 1903.6811 10504.3142 6831.6625 82.6748 -81431.2498 490.8123 0.0000 0.0000 24231.1279 -37386.9772 307.9323 -61618.1050 -37213.4096 309.0476 -190.1108 -172.1229 349121.6249 -5.9737 -6.1497 LDB: ============= START OF LOAD BALANCING ============== 24560.9 LDB: ============== END OF LOAD BALANCING =============== 24560.9 LDB: =============== DONE WITH MIGRATION ================ 24560.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24561.3 LDB: Largest compute 3083 load 0.044176 is 13.4% of average load 0.329253 LDB: Average compute 0.011285 is 3.4% of average load 0.329253 LDB: TIME 24561.3 LOAD: AVG 0.329253 MAX 0.351981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24561.3 LOAD: AVG 0.329253 MAX 0.351981 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24561.3 LOAD: AVG 0.329253 MAX 0.346493 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24561.3 LDB: =============== DONE WITH MIGRATION ================ 24561.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41337000 -694.707 321.146 246.612 321.146 56.1099 283.79 246.612 283.79 -798.584 GPRESSURE: 41337000 -660.414 367.625 249.133 394.435 78.0917 265.161 308.635 149.147 -790.248 PRESSAVG: 41337000 -53.4309 44.0902 40.633 44.0902 29.883 -63.9779 40.633 -63.9779 36.9722 GPRESSAVG: 41337000 -53.5385 43.8101 40.1586 42.1256 28.4526 -64.3031 41.5484 -63.0767 36.515 TIMING: 41337000 CPU: 24559.4, 0.00930129/step Wall: 24559.4, 0.00930129/step, 22.3825 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41337000 1860.6135 10411.9998 6863.1864 83.4296 -81056.1625 301.0138 0.0000 0.0000 24561.3986 -36974.5209 312.1294 -61535.9195 -36779.9956 310.3103 -479.0603 -457.5235 350328.9997 4.4748 3.8097 PRESSURE: 41337500 -61.3431 348.31 -122.072 348.31 -151.197 261.268 -122.072 261.268 -829.079 GPRESSURE: 41337500 -103.277 255.592 -97.7069 202.283 -87.0116 172.964 -182.097 347.373 -797.798 PRESSAVG: 41337500 0.767298 -14.6635 17.8974 -14.6635 51.1733 13.3477 17.8974 13.3477 12.4881 GPRESSAVG: 41337500 -0.613919 -15.7587 20.1425 -16.0808 50.9202 13.6106 17.9045 14.9221 12.5994 TIMING: 41337500 CPU: 24564.1, 0.0092864/step Wall: 24564.1, 0.0092864/step, 22.3454 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41337500 1934.4105 10375.2575 6869.9913 77.2326 -81053.2240 235.8632 0.0000 0.0000 24506.6504 -37053.8187 311.4337 -61560.4690 -36866.6693 310.9701 -347.2063 -329.3621 349239.7115 21.4762 20.9686 PRESSURE: 41338000 -90.2031 -51.3447 -173.344 -51.3447 58.9389 -380.047 -173.344 -380.047 191.476 GPRESSURE: 41338000 -77.5199 -44.3983 -190.792 197.022 92.0303 -493.039 -267.618 -322.224 198.489 PRESSAVG: 41338000 24.4909 57.6667 42.3738 57.6667 -13.1392 -41.6423 42.3738 -41.6423 0.775882 GPRESSAVG: 41338000 25.0714 55.5578 42.8004 56.6801 -13.8447 -42.1341 41.8466 -44.0034 0.571157 TIMING: 41338000 CPU: 24568.7, 0.00938345/step Wall: 24568.7, 0.00938345/step, 22.5776 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41338000 1916.1054 10601.0551 6836.2060 80.4118 -81268.8972 416.4178 0.0000 0.0000 24294.2731 -37124.4279 308.7348 -61418.7010 -36941.0768 309.9708 53.4041 70.9997 349052.3525 4.0425 3.9326 PRESSURE: 41338500 181.762 -101.02 246.202 -101.02 104.321 -116.644 246.202 -116.644 81.3997 GPRESSURE: 41338500 210.039 -90.3125 97.1309 -26.774 -14.3472 -51.3859 336.565 -33.5693 232.609 PRESSAVG: 41338500 0.504797 19.0327 -9.55988 19.0327 -0.67319 -52.2166 -9.55988 -52.2166 -5.38684 GPRESSAVG: 41338500 -1.01403 18.3585 -11.9142 18.9103 1.12373 -50.1672 -6.96076 -50.6073 -5.04156 TIMING: 41338500 CPU: 24573.4, 0.0092857/step Wall: 24573.4, 0.0092857/step, 22.3411 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41338500 1934.9314 10487.6870 6835.1547 94.5622 -81523.9683 675.2804 0.0000 0.0000 24501.0896 -36995.2631 311.3630 -61496.3527 -36823.7161 310.0144 122.4944 142.7670 348020.4375 -1.8517 -1.6440 LDB: ============= START OF LOAD BALANCING ============== 24575.9 LDB: ============== END OF LOAD BALANCING =============== 24575.9 LDB: =============== DONE WITH MIGRATION ================ 24575.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24576.2 LDB: Largest compute 1084 load 0.043111 is 13.0% of average load 0.331796 LDB: Average compute 0.011309 is 3.4% of average load 0.331796 LDB: TIME 24576.2 LOAD: AVG 0.331796 MAX 0.358827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24576.2 LOAD: AVG 0.331796 MAX 0.358827 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24576.2 LOAD: AVG 0.331796 MAX 0.349514 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24576.2 LDB: =============== DONE WITH MIGRATION ================ 24576.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41339000 339.102 110.572 96.561 110.572 396.765 -453.68 96.561 -453.68 911.723 GPRESSURE: 41339000 458.525 200.237 -4.51689 62.3794 279.676 -287.364 210.99 -406.564 1025.25 PRESSAVG: 41339000 46.7279 51.2717 34.3793 51.2717 -16.6413 -55.0596 34.3793 -55.0596 28.3038 GPRESSAVG: 41339000 46.1416 51.7349 36.9153 50.0631 -16.6636 -54.8993 32.3042 -54.4661 27.3763 TIMING: 41339000 CPU: 24578, 0.00930006/step Wall: 24578, 0.00930006/step, 22.3744 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41339000 1843.0351 10390.9918 6852.0805 83.8224 -81736.5598 701.1761 0.0000 0.0000 24640.0561 -37225.3978 313.1290 -61865.4539 -37052.6796 311.1217 549.1964 587.8166 347612.9929 19.4635 18.9514 PRESSURE: 41339500 159.181 309.118 -214.743 309.118 223.867 82.6482 -214.743 82.6482 468.942 GPRESSURE: 41339500 250.852 191.921 -103.898 234.137 287.269 341.635 -234.603 180.571 367.223 PRESSAVG: 41339500 -39.6569 22.3444 -18.7704 22.3444 -36.6215 62.1968 -18.7704 62.1968 18.5552 GPRESSAVG: 41339500 -37.7536 22.5341 -18.9073 23.0441 -34.9934 61.5234 -16.4517 63.2606 18.806 TIMING: 41339500 CPU: 24582.7, 0.00926641/step Wall: 24582.7, 0.00926641/step, 22.2921 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41339500 1914.0706 10506.5677 6837.2504 84.3669 -81356.1032 543.0382 0.0000 0.0000 24466.3265 -37004.4829 310.9213 -61470.8094 -36825.6392 310.3407 283.9966 301.7811 349763.7365 -19.2410 -17.9803 WRITING COORDINATES TO DCD FILE AT STEP 41340000 WRITING COORDINATES TO RESTART FILE AT STEP 41340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41340000 -435.906 48.7765 -78.5248 48.7765 -610.898 -74.4122 -78.5248 -74.4122 -101.221 GPRESSURE: 41340000 -621.185 32.9578 -1.98664 -19.2009 -494.19 -227.174 -189.392 -151.83 52.4488 PRESSAVG: 41340000 -50.6583 41.7332 -2.09895 41.7332 -32.4848 49.5652 -2.09895 49.5652 -16.2055 GPRESSAVG: 41340000 -51.9601 41.5434 -1.93718 42.6668 -32.1938 49.0107 -3.90999 48.8066 -14.2583 TIMING: 41340000 CPU: 24587.3, 0.00930962/step Wall: 24587.3, 0.00930962/step, 22.3948 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41340000 1914.1148 10327.0367 6818.8188 82.6309 -81948.1050 892.7079 0.0000 0.0000 24683.9263 -37228.8696 313.6865 -61912.7960 -37039.9686 310.0512 -382.6748 -354.3089 350554.2908 -33.1162 -32.8041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41340000 LDB: ============= START OF LOAD BALANCING ============== 24590.7 LDB: ============== END OF LOAD BALANCING =============== 24590.7 LDB: =============== DONE WITH MIGRATION ================ 24590.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24591.1 LDB: Largest compute 454 load 0.040862 is 12.4% of average load 0.329846 LDB: Average compute 0.011246 is 3.4% of average load 0.329846 LDB: TIME 24591.1 LOAD: AVG 0.329846 MAX 0.360601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24591.1 LOAD: AVG 0.329846 MAX 0.360601 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24591.1 LOAD: AVG 0.329846 MAX 0.346981 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24591.1 LDB: =============== DONE WITH MIGRATION ================ 24591.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41340500 -466.787 -152.901 -268.412 -152.901 -606.138 -78.3572 -268.412 -78.3572 -358.309 GPRESSURE: 41340500 -369.329 -218.81 -88.2116 26.4737 -601.199 -190.831 -285.247 66.02 -456.355 PRESSAVG: 41340500 18.1654 62.3954 26.6061 62.3954 -10.7981 -1.79679 26.6061 -1.79679 -10.0968 GPRESSAVG: 41340500 17.5823 64.014 28.0216 61.073 -9.48585 -0.830049 25.912 -3.67937 -11.7491 TIMING: 41340500 CPU: 24592, 0.00929145/step Wall: 24592, 0.00929145/step, 22.3498 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41340500 1898.7100 10353.3934 6891.4476 85.5276 -81006.9279 333.3131 0.0000 0.0000 24153.1791 -37291.3571 306.9417 -61444.5362 -37119.3320 310.2681 -477.0778 -475.6274 349998.5235 -0.9098 -1.2175 PRESSURE: 41341000 314.213 -253.317 49.3018 -253.317 47.2004 -533.146 49.3018 -533.146 43.5045 GPRESSURE: 41341000 283.306 -247.04 -35.424 -268.241 165.033 -571.175 -32.8496 -301.494 45.4887 PRESSAVG: 41341000 -1.15727 55.4267 22.995 55.4267 13.9176 14.4001 22.995 14.4001 -6.9992 GPRESSAVG: 41341000 0.097568 54.2486 21.8414 56.4278 13.7249 13.3228 25.1542 14.8578 -7.5079 TIMING: 41341000 CPU: 24596.6, 0.00928762/step Wall: 24596.6, 0.00928762/step, 22.3393 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41341000 1939.2082 10458.4203 6886.0277 98.8009 -81155.6707 463.6086 0.0000 0.0000 24355.0713 -36954.5337 309.5074 -61309.6050 -36782.1571 310.1998 134.9725 164.6094 350286.8096 1.9204 2.1049 PRESSURE: 41341500 -173.037 -113.026 311.116 -113.026 -370.079 179.461 311.116 179.461 -63.7433 GPRESSURE: 41341500 -243.054 -3.34319 326.373 -187.555 -327.692 140.88 246.155 -16.7115 6.48413 PRESSAVG: 41341500 30.0461 35.909 12.6189 35.909 -51.6462 21.483 12.6189 21.483 25.9165 GPRESSAVG: 41341500 31.6225 36.7167 11.5767 37.139 -51.3161 21.3852 12.0961 21.3587 26.4743 TIMING: 41341500 CPU: 24601.3, 0.00929094/step Wall: 24601.3, 0.00929094/step, 22.346 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41341500 1923.2284 10380.9807 6818.6151 91.0496 -81464.7316 601.9558 0.0000 0.0000 24526.1267 -37122.7752 311.6812 -61648.9019 -36952.0484 310.1529 -202.2864 -188.0874 350173.8658 1.4388 2.2602 LDB: ============= START OF LOAD BALANCING ============== 24605.6 LDB: ============== END OF LOAD BALANCING =============== 24605.6 LDB: =============== DONE WITH MIGRATION ================ 24605.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24605.9 LDB: Largest compute 1084 load 0.043666 is 13.3% of average load 0.329218 LDB: Average compute 0.011234 is 3.4% of average load 0.329218 LDB: TIME 24605.9 LOAD: AVG 0.329218 MAX 0.355467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24606 LOAD: AVG 0.329218 MAX 0.355467 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24606 LOAD: AVG 0.329218 MAX 0.347042 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24606 LDB: =============== DONE WITH MIGRATION ================ 24606 Info: useSync: 1 useProxySync: 0 PRESSURE: 41342000 281.591 5.29882 94.2629 5.29882 339.105 64.4846 94.2629 64.4846 -229.114 GPRESSURE: 41342000 399.573 -110.327 61.6091 -139.039 194.025 134.971 37.8759 110.206 -140.952 PRESSAVG: 41342000 13.3898 34.8074 2.63213 34.8074 -36.1506 104.896 2.63213 104.896 -9.13172 GPRESSAVG: 41342000 12.7567 34.3441 4.43141 35.5551 -35.2365 104.482 1.92503 104.37 -8.80673 TIMING: 41342000 CPU: 24605.9, 0.00933256/step Wall: 24605.9, 0.00933256/step, 22.4448 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41342000 1835.2339 10465.1005 6840.9487 83.3966 -81667.0564 659.4513 0.0000 0.0000 24541.2094 -37241.7160 311.8729 -61782.9254 -37056.7744 309.8616 130.5275 150.8823 349168.1010 -10.6309 -10.4289 PRESSURE: 41342500 -96.2688 9.64893 97.2703 9.64893 64.7161 -81.5024 97.2703 -81.5024 -433.072 GPRESSURE: 41342500 -139.207 -167.988 103.41 -51.2642 119.967 -3.72401 158.676 -77.1586 -419.231 PRESSAVG: 41342500 -64.5613 33.3837 5.26042 33.3837 -15.2156 58.1804 5.26042 58.1804 36.0578 GPRESSAVG: 41342500 -64.8605 31.4525 5.61574 32.4463 -15.5852 58.6071 4.69213 57.8144 37.5192 TIMING: 41342500 CPU: 24610.6, 0.00929321/step Wall: 24610.6, 0.00929321/step, 22.3489 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41342500 1892.5106 10405.8308 6813.4065 86.2838 -81562.8246 538.3462 0.0000 0.0000 24398.4741 -37427.9726 310.0590 -61826.4466 -37241.8003 309.8701 -154.8750 -146.1567 348669.3821 -14.5730 -14.3088 PRESSURE: 41343000 306.138 33.3652 50.1175 33.3652 240.083 436.074 50.1175 436.074 -367.997 GPRESSURE: 41343000 519.313 53.9738 94.3895 -34.4975 47.6424 352.415 182.293 487.735 -414.148 PRESSAVG: 41343000 -45.4241 85.2327 9.95846 85.2327 51.7618 9.49896 9.95846 9.49896 -32.4169 GPRESSAVG: 41343000 -45.0022 85.6589 11.9577 86.0335 50.871 9.53626 9.2415 9.67266 -31.8974 TIMING: 41343000 CPU: 24615.2, 0.00925117/step Wall: 24615.2, 0.00925117/step, 22.2465 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41343000 1933.1836 10487.2078 6864.2815 94.6348 -81694.4925 552.3571 0.0000 0.0000 24431.1741 -37331.6537 310.4745 -61762.8278 -37150.0939 309.1908 59.4079 50.9360 349888.0841 -8.6931 -8.6762 LDB: ============= START OF LOAD BALANCING ============== 24620.5 LDB: ============== END OF LOAD BALANCING =============== 24620.5 LDB: =============== DONE WITH MIGRATION ================ 24620.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24620.8 LDB: Largest compute 1404 load 0.039147 is 11.9% of average load 0.328924 LDB: Average compute 0.011259 is 3.4% of average load 0.328924 LDB: TIME 24620.8 LOAD: AVG 0.328924 MAX 0.358942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24620.8 LOAD: AVG 0.328924 MAX 0.358942 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24620.8 LOAD: AVG 0.328924 MAX 0.346758 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24620.8 LDB: =============== DONE WITH MIGRATION ================ 24620.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41343500 -296.942 -95.0779 198.498 -95.0779 -117.206 -15.4758 198.498 -15.4758 193.077 GPRESSURE: 41343500 -183.229 -188.234 12.9363 -100.513 -80.1426 -135.14 290.579 160.237 61.2912 PRESSAVG: 41343500 -13.5412 -1.45868 28.6124 -1.45868 51.4901 61.1501 28.6124 61.1501 17.1229 GPRESSAVG: 41343500 -14.7212 -2.40631 26.9467 -0.349545 52.4904 61.7866 29.0648 59.7799 16.9781 TIMING: 41343500 CPU: 24619.9, 0.00936038/step Wall: 24619.9, 0.00936038/step, 22.5078 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41343500 1887.2955 10555.3099 6969.3286 100.5216 -81514.3630 528.9180 0.0000 0.0000 24369.1885 -37103.8010 309.6868 -61472.9895 -36930.1437 310.2513 -73.6903 -67.3601 350184.4071 18.3573 18.2491 PRESSURE: 41344000 381.677 -200 -32.819 -200 361.343 465.82 -32.819 465.82 -23.5596 GPRESSURE: 41344000 438.315 -20.0133 23.3554 -61.5448 334.041 280.702 -92.7099 309.35 29.4038 PRESSAVG: 41344000 23.4836 27.0997 6.14905 27.0997 -43.1271 59.4457 6.14905 59.4457 -10.2688 GPRESSAVG: 41344000 23.9725 29.4927 7.58961 26.4873 -43.8311 57.7482 5.70235 59.3609 -10.5396 TIMING: 41344000 CPU: 24624.5, 0.00929102/step Wall: 24624.5, 0.00929103/step, 22.3398 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41344000 1921.0381 10589.9841 6908.2262 83.5625 -81659.9287 748.8650 0.0000 0.0000 24579.2050 -36829.0479 312.3557 -61408.2529 -36657.3646 311.6505 239.8203 267.2532 349022.6529 -9.9708 -10.1328 PRESSURE: 41344500 401.799 26.5811 250.028 26.5811 -365.573 39.436 250.028 39.436 -297.928 GPRESSURE: 41344500 168.182 78.7184 95.1905 69.5138 -284.436 -16.5496 166.034 90.7021 -187.159 PRESSAVG: 41344500 -0.775295 -7.27166 -24.4997 -7.27166 -23.3315 35.2496 -24.4997 35.2496 -22.9785 GPRESSAVG: 41344500 -1.50426 -7.85476 -23.7017 -9.68093 -23.4916 34.6466 -24.3812 36.3516 -22.2708 TIMING: 41344500 CPU: 24629.2, 0.00931096/step Wall: 24629.2, 0.00931096/step, 22.3864 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41344500 1890.0697 10455.2013 6888.5355 102.5115 -81424.7878 526.6885 0.0000 0.0000 24637.3459 -36924.4355 313.0946 -61561.7813 -36744.2008 312.0001 -87.2339 -101.1374 349426.5879 -15.6951 -15.7555 LDB: ============= START OF LOAD BALANCING ============== 24635.4 LDB: ============== END OF LOAD BALANCING =============== 24635.4 LDB: =============== DONE WITH MIGRATION ================ 24635.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24635.7 LDB: Largest compute 798 load 0.040505 is 12.3% of average load 0.329176 LDB: Average compute 0.011221 is 3.4% of average load 0.329176 LDB: TIME 24635.7 LOAD: AVG 0.329176 MAX 0.350669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24635.7 LOAD: AVG 0.329176 MAX 0.350669 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24635.7 LOAD: AVG 0.329176 MAX 0.346195 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24635.7 LDB: =============== DONE WITH MIGRATION ================ 24635.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41345000 WRITING COORDINATES TO RESTART FILE AT STEP 41345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41345000 -110.812 -90.389 366.475 -90.389 426.864 87.1327 366.475 87.1327 78.5204 GPRESSURE: 41345000 -29.6661 -180.362 427.143 -96.1262 500.2 182.044 304.656 75.9046 -31.0672 PRESSAVG: 41345000 21.0813 -63.1074 -30.7193 -63.1074 -42.7817 19.7353 -30.7193 19.7353 -12.8271 GPRESSAVG: 41345000 20.2458 -66.5959 -30.8934 -61.2347 -43.1871 21.7036 -30.8768 20.8037 -13.0483 TIMING: 41345000 CPU: 24633.9, 0.00935912/step Wall: 24633.9, 0.00935912/step, 22.5009 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41345000 1947.0949 10502.9219 6852.4758 94.6571 -81524.5240 729.5387 0.0000 0.0000 24315.0758 -37082.7598 308.9991 -61397.8356 -36911.0827 311.7947 131.5240 146.4891 350372.9246 -11.5092 -11.9965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41345000 PRESSURE: 41345500 257.005 -249.956 -205.808 -249.956 166.128 -308.607 -205.808 -308.607 -328.51 GPRESSURE: 41345500 151.959 -271.732 -199.369 -311.274 237.448 -289.992 -27.9174 -294.654 -268.046 PRESSAVG: 41345500 -3.00432 -61.7504 -6.51159 -61.7504 -17.9594 43.9856 -6.51159 43.9856 -8.34262 GPRESSAVG: 41345500 -3.30083 -60.0529 -8.75814 -61.602 -18.6918 42.7566 -7.57789 45.1378 -6.91741 TIMING: 41345500 CPU: 24638.5, 0.00924871/step Wall: 24638.5, 0.00924871/step, 22.2342 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41345500 1889.6702 10271.5591 6828.2168 86.3837 -81569.9147 744.9686 0.0000 0.0000 24498.2341 -37250.8822 311.3267 -61749.1163 -37071.3165 310.0408 31.5410 40.4535 351498.0221 -9.7688 -9.6367 PRESSURE: 41346000 -397.936 392.098 -17.3534 392.098 -842.712 -167.596 -17.3534 -167.596 65.4885 GPRESSURE: 41346000 -411.627 229.274 -132.24 388.721 -701.46 -124.44 30.5149 -7.42028 45.7032 PRESSAVG: 41346000 13.7263 23.797 -20.9573 23.797 44.5073 -48.8743 -20.9573 -48.8743 11.058 GPRESSAVG: 41346000 12.8456 22.9394 -20.0328 25.5329 44.9152 -47.259 -19.9632 -49.0205 11.735 TIMING: 41346000 CPU: 24643.1, 0.00926892/step Wall: 24643.1, 0.00926892/step, 22.2814 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41346000 1923.0385 10500.6289 6855.2618 85.5869 -81661.8144 484.5142 0.0000 0.0000 24591.9913 -37220.7927 312.5182 -61812.7841 -37031.1484 309.8205 -391.7199 -355.7945 349413.2954 23.0972 23.1652 PRESSURE: 41346500 56.5048 114.578 -33.3409 114.578 -20.3046 69.2991 -33.3409 69.2991 147.682 GPRESSURE: 41346500 -40.8998 -22.9149 -194.368 -6.95548 -87.035 -34.7433 -147.011 127.92 338.641 PRESSAVG: 41346500 19.7618 51.408 -59.4201 51.408 47.1306 -48.9857 -59.4201 -48.9857 34.5723 GPRESSAVG: 41346500 20.4131 50.5406 -59.2541 50.8367 47.247 -50.6928 -61.0787 -48.2811 35.6147 TIMING: 41346500 CPU: 24647.7, 0.00926355/step Wall: 24647.7, 0.00926355/step, 22.2673 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41346500 1885.0661 10323.0902 6882.8108 120.4704 -81782.0898 809.2060 0.0000 0.0000 24630.5623 -37130.8839 313.0084 -61761.4462 -36940.1959 310.5947 61.2941 70.2355 350501.0905 33.8216 34.4249 LDB: ============= START OF LOAD BALANCING ============== 24650.2 LDB: ============== END OF LOAD BALANCING =============== 24650.2 LDB: =============== DONE WITH MIGRATION ================ 24650.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24650.6 LDB: Largest compute 3083 load 0.042113 is 12.8% of average load 0.328823 LDB: Average compute 0.011230 is 3.4% of average load 0.328823 LDB: TIME 24650.6 LOAD: AVG 0.328823 MAX 0.35326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24650.6 LOAD: AVG 0.328823 MAX 0.35326 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24650.6 LOAD: AVG 0.328823 MAX 0.346682 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24650.6 LDB: =============== DONE WITH MIGRATION ================ 24650.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41347000 49.8616 -117.013 -207.143 -117.013 74.4504 171.353 -207.143 171.353 28.1609 GPRESSURE: 41347000 123.116 -120.525 -196.479 -19.9928 47.0197 140.891 -66.086 332.041 -18.6511 PRESSAVG: 41347000 -5.52377 -16.9147 -74.0472 -16.9147 -7.83254 11.5075 -74.0472 11.5075 -34.5512 GPRESSAVG: 41347000 -4.63151 -15.5361 -72.8041 -18.0005 -8.86306 12.8347 -72.2373 11.5379 -35.4373 TIMING: 41347000 CPU: 24652.4, 0.00929686/step Wall: 24652.4, 0.00929686/step, 22.346 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41347000 1881.0067 10434.9396 6804.0838 95.6967 -81649.0030 698.8343 0.0000 0.0000 24363.5456 -37370.8962 309.6151 -61734.4419 -37191.4724 310.0742 50.8243 50.4949 349432.2558 -15.9692 -16.3106 PRESSURE: 41347500 -98.1153 125.993 40.7053 125.993 -156.917 -171.397 40.7053 -171.397 -16.1901 GPRESSURE: 41347500 1.03198 -142.041 -93.3993 283.909 -211.513 -177.123 -11.85 -194.534 22.8137 PRESSAVG: 41347500 -53.8315 -22.0598 -48.4274 -22.0598 9.53186 -26.9856 -48.4274 -26.9856 18.3003 GPRESSAVG: 41347500 -52.6942 -24.6279 -48.0255 -20.0799 10.2934 -26.7529 -48.4759 -25.6431 17.7494 TIMING: 41347500 CPU: 24657, 0.00925051/step Wall: 24657, 0.00925051/step, 22.2333 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41347500 1955.0946 10326.5788 6814.6676 94.6255 -81650.3946 728.0819 0.0000 0.0000 24415.1361 -37316.2102 310.2707 -61731.3463 -37142.5925 309.5548 -90.4074 -62.5557 349550.6374 -8.6664 -8.2172 PRESSURE: 41348000 -336.955 -137.61 -292.594 -137.61 184.545 -288.507 -292.594 -288.507 -502.748 GPRESSURE: 41348000 -336.378 -313.717 -259.765 -156.671 110.125 -202.098 -261.458 -53.2272 -395.249 PRESSAVG: 41348000 9.5666 -0.018392 -24.9394 -0.0183919 13.5548 21.6606 -24.9394 21.6606 9.59599 GPRESSAVG: 41348000 9.94016 -0.703039 -25.4734 0.165143 13.9591 21.7484 -26.1049 21.9512 9.08986 TIMING: 41348000 CPU: 24661.7, 0.00927605/step Wall: 24661.7, 0.00927605/step, 22.2934 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41348000 1889.6013 10411.5818 6848.1564 91.8087 -81477.6301 556.7694 0.0000 0.0000 24271.2152 -37408.4973 308.4418 -61679.7125 -37229.4980 310.0791 -218.3860 -207.1674 349233.5486 10.9058 10.9964 LDB: ============= START OF LOAD BALANCING ============== 24665 LDB: ============== END OF LOAD BALANCING =============== 24665 LDB: =============== DONE WITH MIGRATION ================ 24665.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24665.4 LDB: Largest compute 1920 load 0.039537 is 12.0% of average load 0.328575 LDB: Average compute 0.011257 is 3.4% of average load 0.328575 LDB: TIME 24665.4 LOAD: AVG 0.328575 MAX 0.356164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24665.4 LOAD: AVG 0.328575 MAX 0.356164 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24665.4 LOAD: AVG 0.328575 MAX 0.346167 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24665.4 LDB: =============== DONE WITH MIGRATION ================ 24665.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41348500 38.2707 -198.635 -8.72802 -198.635 -531.428 2.95903 -8.72802 2.95903 -371.049 GPRESSURE: 41348500 20.1698 -140.202 -27.3131 -78.0115 -472.498 18.8978 -54.8933 10.5168 -292.543 PRESSAVG: 41348500 33.448 20.261 86.739 20.261 -34.586 -45.1881 86.739 -45.1881 24.0419 GPRESSAVG: 41348500 33.1474 22.2871 88.3308 20.6502 -34.9723 -45.6325 88.8789 -47.8701 24.2577 TIMING: 41348500 CPU: 24666.3, 0.00933641/step Wall: 24666.3, 0.00933641/step, 22.4372 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41348500 1847.5942 10353.1454 6857.3089 101.7080 -81770.2863 658.8435 0.0000 0.0000 24421.0653 -37530.6210 310.3461 -61951.6863 -37351.2883 308.7388 -288.0686 -248.2904 350442.0313 7.6346 7.4776 PRESSURE: 41349000 -97.475 58.9727 -43.3045 58.9727 -891.779 -79.6705 -43.3045 -79.6705 3.19922 GPRESSURE: 41349000 -149.388 61.9905 -63.0282 127.263 -893.92 -48.8275 -9.85056 7.77276 93.4468 PRESSAVG: 41349000 11.7887 2.08187 53.0352 2.08187 -95.1532 9.79796 53.0352 9.79796 16.7815 GPRESSAVG: 41349000 12.7263 0.174455 52.8219 1.2886 -95.2356 9.29822 53.8908 11.9838 15.5397 TIMING: 41349000 CPU: 24671, 0.0092897/step Wall: 24671, 0.0092897/step, 22.3237 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41349000 1909.7234 10371.5629 6826.0427 85.3214 -81549.8829 624.3126 0.0000 0.0000 24363.8989 -37369.0209 309.6196 -61732.9198 -37199.4660 308.1957 -328.6849 -316.6203 349957.6901 -22.1943 -22.3232 PRESSURE: 41349500 439.024 -45.1854 243.269 -45.1854 -168.609 -117.344 243.269 -117.344 298.297 GPRESSURE: 41349500 334.27 -161.431 327.088 63.9348 -147.676 -352.383 -1.19973 23.1244 480.341 PRESSAVG: 41349500 93.0688 7.62991 62.8775 7.62991 -24.9549 -1.44158 62.8775 -1.44158 14.0434 GPRESSAVG: 41349500 92.7599 10.3418 64.0222 9.50922 -24.6631 -1.47748 62.4039 -2.35805 15.2856 TIMING: 41349500 CPU: 24675.6, 0.0093037/step Wall: 24675.6, 0.00930371/step, 22.356 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41349500 1827.3484 10401.2106 6866.8967 95.3184 -81798.9641 754.7735 0.0000 0.0000 24269.0009 -37584.4158 308.4136 -61853.4167 -37400.8629 308.6754 189.5706 222.3118 348903.3912 27.3858 27.7941 LDB: ============= START OF LOAD BALANCING ============== 24679.9 LDB: ============== END OF LOAD BALANCING =============== 24679.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24679.9 LDB: ============= START OF LOAD BALANCING ============== 24680.3 LDB: Largest compute 798 load 0.044443 is 13.5% of average load 0.329238 LDB: Average compute 0.011261 is 3.4% of average load 0.329238 LDB: TIME 24680.3 LOAD: AVG 0.329238 MAX 0.359345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24680.3 LOAD: AVG 0.329238 MAX 0.359345 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24680.3 LOAD: AVG 0.329238 MAX 0.346404 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24680.3 LDB: =============== DONE WITH MIGRATION ================ 24680.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41350000 WRITING COORDINATES TO RESTART FILE AT STEP 41350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41350000 -188.078 -88.0231 -260.611 -88.0231 -524.465 505.426 -260.611 505.426 -426.982 GPRESSURE: 41350000 -103.396 12.6654 -44.6615 -136.585 -503.637 358.116 -315.639 268.474 -519.605 PRESSAVG: 41350000 43.1101 2.19176 84.8854 2.19176 -42.0138 -27.879 84.8854 -27.879 24.6929 GPRESSAVG: 41350000 42.8833 2.69728 85.5069 1.91264 -39.9915 -29.2539 83.5491 -26.2747 23.4053 TIMING: 41350000 CPU: 24680.3, 0.00931767/step Wall: 24680.3, 0.00931767/step, 22.3883 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41350000 1903.8227 10408.2240 6911.4954 93.0323 -81469.1730 406.5700 0.0000 0.0000 24200.4100 -37545.6187 307.5420 -61746.0288 -37373.4984 309.0243 -379.8414 -375.5458 349853.6380 8.5964 8.7657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41350000 PRESSURE: 41350500 128.174 -362.243 -277.144 -362.243 258.113 -58.7041 -277.144 -58.7041 484.821 GPRESSURE: 41350500 157.242 -250.197 -373.864 -204.602 372.743 -48.7977 -255.241 -39.0569 425.788 PRESSAVG: 41350500 32.8025 -22.5407 67.8409 -22.5407 -68.9722 -14.9135 67.8409 -14.9135 -12.1559 GPRESSAVG: 41350500 33.7602 -24.0792 68.3556 -24.97 -68.9861 -12.6415 69.5193 -14.3814 -10.3183 TIMING: 41350500 CPU: 24685, 0.00946321/step Wall: 24685, 0.00946321/step, 22.7367 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41350500 1878.4182 10409.9907 6870.7906 94.1294 -81579.1309 726.2837 0.0000 0.0000 24439.0761 -37160.4423 310.5750 -61599.5184 -36986.0406 308.9686 290.3692 318.5909 349425.1057 -16.1086 -15.1814 PRESSURE: 41351000 306.544 -85.7279 481.888 -85.7279 391.479 64.0322 481.888 64.0322 407.494 GPRESSURE: 41351000 384.618 -153.302 510.875 -321.847 349.553 104.569 369.499 116.793 437.065 PRESSAVG: 41351000 31.3394 -71.883 -31.7239 -71.883 -26.0866 -37.5572 -31.7239 -37.5572 4.09381 GPRESSAVG: 41351000 31.2885 -71.6729 -33.7532 -72.0916 -24.825 -38.9208 -31.1212 -36.8179 3.28178 TIMING: 41351000 CPU: 24689.7, 0.00929839/step Wall: 24689.7, 0.00929839/step, 22.3394 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41351000 1874.8670 10473.7395 6865.4907 72.3377 -81816.8717 947.0810 0.0000 0.0000 24477.8515 -37105.5044 311.0677 -61583.3558 -36936.0623 310.3122 368.5057 390.4121 348181.0957 3.1155 3.2484 LDB: ============= START OF LOAD BALANCING ============== 24694.9 LDB: ============== END OF LOAD BALANCING =============== 24694.9 LDB: =============== DONE WITH MIGRATION ================ 24694.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24695.3 LDB: Largest compute 1272 load 0.041552 is 12.7% of average load 0.328087 LDB: Average compute 0.011246 is 3.4% of average load 0.328087 LDB: TIME 24695.3 LOAD: AVG 0.328087 MAX 0.354057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24695.3 LOAD: AVG 0.328087 MAX 0.354057 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24695.3 LOAD: AVG 0.328087 MAX 0.345726 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24695.3 LDB: =============== DONE WITH MIGRATION ================ 24695.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41351500 -115.28 110.672 7.88901 110.672 -337.642 224.458 7.88901 224.458 -614.281 GPRESSURE: 41351500 102.961 173.35 5.35634 335.445 -434.814 192.083 155.414 223.599 -672.343 PRESSAVG: 41351500 -1.93693 40.891 -22.4251 40.891 -16.9656 5.22998 -22.4251 5.22998 5.84186 GPRESSAVG: 41351500 -1.89391 41.8995 -20.4239 39.553 -15.9087 5.61633 -20.1719 5.04545 3.54283 TIMING: 41351500 CPU: 24694.3, 0.00929179/step Wall: 24694.3, 0.00929179/step, 22.3222 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41351500 1858.9696 10316.7896 6874.0290 90.1304 -81598.0702 602.1030 0.0000 0.0000 24523.9746 -37332.0740 311.6539 -61856.0485 -37148.7060 310.2036 -355.7346 -334.7319 350591.5695 -4.3535 -4.7533 PRESSURE: 41352000 -165.799 -148.237 79.4369 -148.237 -424.836 -37.5545 79.4369 -37.5545 227.507 GPRESSURE: 41352000 -101.608 -85.9748 -5.12832 -140.064 -386.122 217.054 55.7516 -216.23 193.367 PRESSAVG: 41352000 91.8471 40.4877 10.6915 40.4877 -69.0862 -10.8877 10.6915 -10.8877 15.5867 GPRESSAVG: 41352000 91.9611 41.344 10.8421 40.9097 -69.0893 -10.9554 11.7778 -13.5089 15.3653 TIMING: 41352000 CPU: 24698.9, 0.00926966/step Wall: 24698.9, 0.00926966/step, 22.2678 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41352000 1832.1333 10376.5175 6799.7956 93.0369 -81459.9214 540.5636 0.0000 0.0000 24236.5432 -37581.3313 308.0011 -61817.8745 -37399.2355 309.0031 -121.0429 -98.1210 349794.4567 12.7825 12.7457 PRESSURE: 41352500 -193.579 -228.16 -457.729 -228.16 429.452 -251.135 -457.729 -251.135 101.84 GPRESSURE: 41352500 100.641 -81.0013 -529.832 -193.619 352.888 -265.796 -495.828 -54.4811 -29.0922 PRESSAVG: 41352500 46.1574 3.80947 15.9776 3.80947 2.31808 39.9757 15.9776 39.9757 0.631989 GPRESSAVG: 41352500 47.0236 1.75926 16.3393 3.76777 2.37609 41.1509 14.5549 41.9016 0.223817 TIMING: 41352500 CPU: 24703.6, 0.00930928/step Wall: 24703.6, 0.00930928/step, 22.3617 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41352500 1922.1356 10382.5892 6795.0774 86.5260 -81613.8641 827.1122 0.0000 0.0000 24142.3553 -37458.0683 306.8042 -61600.4236 -37274.7388 308.3361 112.5709 141.4787 349503.2682 16.3691 16.5412 LDB: ============= START OF LOAD BALANCING ============== 24709.8 LDB: ============== END OF LOAD BALANCING =============== 24709.8 LDB: =============== DONE WITH MIGRATION ================ 24709.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24710.2 LDB: Largest compute 798 load 0.042083 is 12.7% of average load 0.330109 LDB: Average compute 0.011271 is 3.4% of average load 0.330109 LDB: TIME 24710.2 LOAD: AVG 0.330109 MAX 0.353586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24710.2 LOAD: AVG 0.330109 MAX 0.353586 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24710.2 LOAD: AVG 0.330109 MAX 0.347984 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24710.2 LDB: =============== DONE WITH MIGRATION ================ 24710.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41353000 49.6717 -104.627 80.032 -104.627 -753.05 -466.51 80.032 -466.51 -179.614 GPRESSURE: 41353000 -17.2344 80.8081 105.865 -159.703 -525.392 -396.818 4.81412 -275.473 -344.343 PRESSAVG: 41353000 44.924 -26.7059 -5.90226 -26.7059 -32.6604 30.9636 -5.90226 30.9636 -6.0899 GPRESSAVG: 41353000 46.4199 -25.8186 -5.13674 -27.4197 -32.8513 32.7912 -4.51322 31.1727 -5.81047 TIMING: 41353000 CPU: 24708.3, 0.00932959/step Wall: 24708.3, 0.00932959/step, 22.4092 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41353000 1957.7738 10430.2443 6864.1571 90.5484 -81343.3849 431.8045 0.0000 0.0000 24387.1215 -37181.7354 309.9147 -61568.8569 -37004.2830 309.2628 -294.3309 -295.6565 350903.0026 2.0579 2.5860 PRESSURE: 41353500 -589.481 125.407 -194.631 125.407 -346.408 -98.1095 -194.631 -98.1095 -169.856 GPRESSURE: 41353500 -675.114 260.3 -174.378 124.936 -248.709 95.172 -230.445 -26.2809 -163.487 PRESSAVG: 41353500 19.2487 25.003 5.01119 25.003 -46.6501 5.12738 5.01119 5.12738 -11.117 GPRESSAVG: 41353500 18.8861 25.8958 5.92781 25.9862 -47.6371 6.55869 6.18199 6.09434 -9.84462 TIMING: 41353500 CPU: 24712.9, 0.00933574/step Wall: 24712.9, 0.00933574/step, 22.4226 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41353500 1920.0449 10515.9980 6855.5455 97.7358 -81385.3210 538.9313 0.0000 0.0000 24548.6117 -36908.4539 311.9670 -61457.0656 -36723.9745 310.7521 -368.5814 -362.4367 351386.8504 -12.8395 -12.8652 PRESSURE: 41354000 -332.871 -352.62 190.348 -352.62 -326.364 94.6238 190.348 94.6238 -316.418 GPRESSURE: 41354000 -281.492 -275.763 212.423 -367.165 -308.842 3.69936 242.602 -8.00625 -323.705 PRESSAVG: 41354000 28.0291 26.3203 -11.589 26.3203 -62.9496 37.9376 -11.589 37.9376 1.2744 GPRESSAVG: 41354000 27.8057 27.941 -10.2115 27.1497 -61.416 38.4192 -10.5701 35.7845 1.74375 TIMING: 41354000 CPU: 24717.6, 0.00939403/step Wall: 24717.6, 0.00939403/step, 22.5613 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41354000 1908.3328 10368.5262 6854.4153 87.6372 -81261.5922 503.2409 0.0000 0.0000 24605.2763 -36934.1635 312.6871 -61539.4398 -36741.3636 310.9145 -325.2176 -304.6797 350271.4192 -11.2154 -10.6222 PRESSURE: 41354500 127.096 446.946 219.161 446.946 -321.855 154.445 219.161 154.445 -675.726 GPRESSURE: 41354500 146.686 377.602 230.906 257.36 -335.82 199.139 218.363 200.522 -620.564 PRESSAVG: 41354500 -19.6034 -13.4381 15.3095 -13.4381 -2.1197 -50.0737 15.3095 -50.0737 -9.79813 GPRESSAVG: 41354500 -17.832 -13.3248 14.4584 -15.922 -2.61814 -48.0938 16.4576 -49.7995 -8.07554 TIMING: 41354500 CPU: 24722.3, 0.00931713/step Wall: 24722.3, 0.00931713/step, 22.3754 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41354500 1961.6679 10556.9254 6847.7335 92.2163 -81412.7935 613.7458 0.0000 0.0000 24536.8813 -36803.6233 311.8179 -61340.5046 -36637.9753 310.7092 -290.1615 -269.8996 350284.9166 -10.5071 -9.5085 LDB: ============= START OF LOAD BALANCING ============== 24724.8 LDB: ============== END OF LOAD BALANCING =============== 24724.8 LDB: =============== DONE WITH MIGRATION ================ 24724.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24725.1 LDB: Largest compute 1084 load 0.042462 is 12.9% of average load 0.328220 LDB: Average compute 0.011224 is 3.4% of average load 0.328220 LDB: TIME 24725.1 LOAD: AVG 0.32822 MAX 0.360847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24725.1 LOAD: AVG 0.32822 MAX 0.360847 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24725.1 LOAD: AVG 0.32822 MAX 0.344709 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24725.1 LDB: =============== DONE WITH MIGRATION ================ 24725.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41355000 WRITING COORDINATES TO RESTART FILE AT STEP 41355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41355000 -92.4403 74.0775 -54.8619 74.0775 125.693 17.5844 -54.8619 17.5844 -83.1959 GPRESSURE: 41355000 -30.9218 9.0243 110.731 83.9415 188.937 43.7092 -182.104 203.365 -64.9195 PRESSAVG: 41355000 -49.3438 42.9268 -17.4726 42.9268 18.56 27.4874 -17.4726 27.4874 19.6566 GPRESSAVG: 41355000 -48.072 42.5258 -17.5452 44.2432 17.7675 24.0945 -20.4191 27.609 19.8768 TIMING: 41355000 CPU: 24727, 0.00936364/step Wall: 24727, 0.00936364/step, 22.4857 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41355000 1935.5828 10318.5373 6884.7530 98.1755 -81321.0951 645.5498 0.0000 0.0000 24399.6316 -37038.8651 310.0737 -61438.4967 -36860.5214 311.0405 -16.6477 31.0320 351573.4339 -3.7091 -3.4759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41355000 PRESSURE: 41355500 -336.807 -31.9994 -10.6478 -31.9994 -377.036 144.467 -10.6478 144.467 -163.059 GPRESSURE: 41355500 -353.715 201.824 -82.11 -60.248 -255.85 70.5742 -78.4287 125.139 -270.201 PRESSAVG: 41355500 7.7749 -15.2443 -1.54388 -15.2443 29.3687 -58.5072 -1.54388 -58.5072 -1.89501 GPRESSAVG: 41355500 7.79406 -13.798 -1.79218 -16.5056 30.8314 -58.6834 -2.20173 -59.5415 -2.63806 TIMING: 41355500 CPU: 24731.6, 0.00929804/step Wall: 24731.6, 0.00929804/step, 22.3269 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41355500 1854.5716 10417.8711 6865.0826 96.3136 -81149.0827 569.1139 0.0000 0.0000 24324.5715 -37021.5584 309.1198 -61346.1299 -36843.2261 309.7063 -292.3007 -293.2553 351741.2126 11.7495 11.9958 PRESSURE: 41356000 214.649 197.405 -71.0529 197.405 -4.80853 -320.934 -71.0529 -320.934 -266.828 GPRESSURE: 41356000 364.039 295.183 20.6083 162.726 -103.664 -429.883 -91.07 -210.562 -234.707 PRESSAVG: 41356000 -14.7543 3.85602 -14.9611 3.85602 28.2223 -2.39248 -14.9611 -2.39248 -24.8545 GPRESSAVG: 41356000 -14.5025 3.46089 -14.1952 4.57339 27.1325 -2.30945 -14.1795 -1.39628 -23.729 TIMING: 41356000 CPU: 24736.3, 0.00928911/step Wall: 24736.3, 0.00928911/step, 22.3042 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41356000 1891.6693 10406.2203 6938.8824 100.5507 -81412.2188 731.4899 0.0000 0.0000 24417.2947 -36926.1115 310.2982 -61343.4062 -36749.3618 310.2571 -18.9960 8.5562 350899.7799 -3.7955 -3.6997 LDB: ============= START OF LOAD BALANCING ============== 24739.7 LDB: ============== END OF LOAD BALANCING =============== 24739.7 LDB: =============== DONE WITH MIGRATION ================ 24739.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24740 LDB: Largest compute 1084 load 0.044088 is 13.4% of average load 0.328380 LDB: Average compute 0.011208 is 3.4% of average load 0.328380 LDB: TIME 24740 LOAD: AVG 0.32838 MAX 0.353565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24740 LOAD: AVG 0.32838 MAX 0.353565 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24740 LOAD: AVG 0.32838 MAX 0.346051 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24740 LDB: =============== DONE WITH MIGRATION ================ 24740 Info: useSync: 1 useProxySync: 0 PRESSURE: 41356500 -671.734 -170.979 -262.659 -170.979 -59.2036 -25.5511 -262.659 -25.5511 -260.988 GPRESSURE: 41356500 -630.705 -323.597 -120.462 -4.63696 -144.223 -176.721 -250.712 47.2348 -189.049 PRESSAVG: 41356500 -8.74493 -10.1423 -18.5536 -10.1423 8.36179 22.2781 -18.5536 22.2781 15.4925 GPRESSAVG: 41356500 -10.9393 -10 -18.6283 -9.89273 9.82443 23.5197 -19.0297 23.0454 17.1909 TIMING: 41356500 CPU: 24740.9, 0.00933844/step Wall: 24740.9, 0.00933844/step, 22.4213 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41356500 1957.5620 10485.5468 6840.2520 90.5764 -81500.1051 742.8402 0.0000 0.0000 24527.9880 -36855.3397 311.7049 -61383.3277 -36685.9725 310.3079 -330.6417 -321.3255 350380.2753 5.0365 5.3587 PRESSURE: 41357000 -99.3057 214.455 175.789 214.455 -357.125 -326.907 175.789 -326.907 109.153 GPRESSURE: 41357000 -87.8013 150.91 27.5451 198.811 -241.243 -377.984 204.463 -349.451 60.159 PRESSAVG: 41357000 -26.8514 28.288 3.37484 28.288 22.6486 17.4551 3.37484 17.4551 1.35543 GPRESSAVG: 41357000 -24.5594 28.7125 3.12618 28.1602 22.9647 16.1408 3.55906 17.2166 1.34771 TIMING: 41357000 CPU: 24745.5, 0.00922118/step Wall: 24745.5, 0.00922118/step, 22.1385 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41357000 1977.1782 10483.4450 6891.3396 98.4805 -81495.1784 756.8508 0.0000 0.0000 24463.7648 -36824.1196 310.8887 -61287.8844 -36640.4045 311.7150 -115.7590 -89.6284 350708.3012 -0.9491 -0.0823 PRESSURE: 41357500 752.354 276.284 85.7535 276.284 461.824 -191.748 85.7535 -191.748 317.073 GPRESSURE: 41357500 884.582 109.8 67.3724 189.458 460.482 -121.808 20.5566 -62.3253 249.792 PRESSAVG: 41357500 19.7611 40.7327 7.16467 40.7327 -9.93036 -13.3173 7.16467 -13.3173 0.124964 GPRESSAVG: 41357500 19.6236 40.6465 6.76896 41.4446 -9.43443 -13.817 6.78899 -12.8443 -0.400074 TIMING: 41357500 CPU: 24750.2, 0.00924956/step Wall: 24750.2, 0.00924956/step, 22.2054 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41357500 1935.0529 10646.0455 6886.5919 92.4489 -82041.4125 993.0303 0.0000 0.0000 24389.9797 -37098.2633 309.9510 -61488.2430 -36928.9401 310.9644 510.4170 531.6185 349987.0350 3.3186 3.2630 LDB: ============= START OF LOAD BALANCING ============== 24754.5 LDB: ============== END OF LOAD BALANCING =============== 24754.5 LDB: =============== DONE WITH MIGRATION ================ 24754.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24754.9 LDB: Largest compute 1084 load 0.045573 is 13.9% of average load 0.327767 LDB: Average compute 0.011193 is 3.4% of average load 0.327767 LDB: TIME 24754.9 LOAD: AVG 0.327767 MAX 0.357759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24754.9 LOAD: AVG 0.327767 MAX 0.357759 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24754.9 LOAD: AVG 0.327767 MAX 0.344872 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24754.9 LDB: =============== DONE WITH MIGRATION ================ 24754.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41358000 79.5181 -288.594 -222.375 -288.594 346.788 42.3653 -222.375 42.3653 -36.4144 GPRESSURE: 41358000 243.557 -113.446 -130.326 -135.846 316.025 -32.6396 -187.889 131.664 -151.517 PRESSAVG: 41358000 2.15058 29.7821 21.559 29.7821 -13.5187 20.0468 21.559 20.0468 -28.0225 GPRESSAVG: 41358000 2.68794 31.5746 21.49 29.7492 -14.8532 20.9296 22.0005 19.8955 -26.3796 TIMING: 41358000 CPU: 24754.8, 0.00927341/step Wall: 24754.8, 0.00927341/step, 22.2613 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41358000 1861.8848 10448.6207 6825.3326 93.0923 -81357.8982 792.8657 0.0000 0.0000 24561.3453 -36774.7567 312.1288 -61336.1020 -36594.3493 309.8549 129.9640 136.0217 349569.3529 -13.1302 -12.8483 PRESSURE: 41358500 132.776 319.451 204.871 319.451 14.372 -8.78768 204.871 -8.78768 81.2337 GPRESSURE: 41358500 256.798 351.356 228.072 263.695 197.935 9.1139 294.631 11.2327 -98.4151 PRESSAVG: 41358500 -21.9115 34.2554 3.24666 34.2554 3.60562 58.101 3.24666 58.101 -7.38158 GPRESSAVG: 41358500 -21.8098 32.3416 3.18093 33.0282 4.10276 57.7022 5.00746 58.5395 -6.87891 TIMING: 41358500 CPU: 24759.4, 0.0092826/step Wall: 24759.4, 0.0092826/step, 22.2821 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41358500 1933.4067 10347.6209 6810.2908 70.9064 -81426.7954 727.9731 0.0000 0.0000 24457.9782 -37078.6194 310.8152 -61536.5975 -36899.5826 310.0556 76.1271 118.7727 349427.7125 -8.5625 -8.1953 PRESSURE: 41359000 -125.465 130.779 224.088 130.779 -372.806 94.4769 224.088 94.4769 -357.443 GPRESSURE: 41359000 -148.121 61.1512 36.7577 98.7366 -368.589 86.3058 356.984 26.9978 -368.188 PRESSAVG: 41359000 -50.7815 66.9685 34.4571 66.9685 19.2256 -25.4795 34.4571 -25.4795 5.67385 GPRESSAVG: 41359000 -50.0804 67.1693 33.1373 67.39 20.2809 -25.1376 33.9166 -22.4533 5.38046 TIMING: 41359000 CPU: 24764.1, 0.00927921/step Wall: 24764.1, 0.0092792/step, 22.2727 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41359000 1920.9579 10561.1219 6840.4106 99.9948 -81162.4117 585.3283 0.0000 0.0000 24443.5009 -36711.0973 310.6312 -61154.5982 -36533.9618 310.9846 -285.2379 -294.9663 351132.5704 -8.6274 -8.1397 LDB: ============= START OF LOAD BALANCING ============== 24769.3 LDB: ============== END OF LOAD BALANCING =============== 24769.3 LDB: =============== DONE WITH MIGRATION ================ 24769.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24769.7 LDB: Largest compute 1084 load 0.044211 is 13.5% of average load 0.328473 LDB: Average compute 0.011235 is 3.4% of average load 0.328473 LDB: TIME 24769.7 LOAD: AVG 0.328473 MAX 0.354443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24769.7 LOAD: AVG 0.328473 MAX 0.354443 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24769.7 LOAD: AVG 0.328473 MAX 0.345928 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24769.7 LDB: =============== DONE WITH MIGRATION ================ 24769.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41359500 -130.556 -61.4962 74.4107 -61.4962 -373.702 374.929 74.4107 374.929 -754.948 GPRESSURE: 41359500 -152.7 68.0081 -3.2246 -1.48451 -352.462 174.816 282.116 400.176 -677.244 PRESSAVG: 41359500 4.22739 57.003 30.9873 57.003 83.7041 22.2803 30.9873 22.2803 13.2604 GPRESSAVG: 41359500 3.32735 59.4151 30.9677 56.0109 84.0053 21.5335 32.3356 19.4488 12.9688 TIMING: 41359500 CPU: 24768.7, 0.00928764/step Wall: 24768.7, 0.00928764/step, 22.2916 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41359500 1981.4434 10380.3257 6870.0843 78.9222 -80972.1970 565.2191 0.0000 0.0000 24495.9685 -36600.2340 311.2980 -61096.2024 -36426.8919 311.8362 -419.7351 -394.1353 351766.3624 33.7306 33.4338 WRITING COORDINATES TO DCD FILE AT STEP 41360000 WRITING COORDINATES TO RESTART FILE AT STEP 41360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41360000 752.493 43.7804 -41.7427 43.7804 351.884 178.232 -41.7427 178.232 275.079 GPRESSURE: 41360000 712.787 58.2564 -116.231 -116.441 492.382 75.7716 -207.098 292.43 285.958 PRESSAVG: 41360000 -22.6777 60.4349 7.67329 60.4349 58.7882 32.8603 7.67329 32.8603 -17.1829 GPRESSAVG: 41360000 -22.5335 59.3789 7.87755 58.3549 61.015 33.833 7.23582 33.9203 -15.7648 TIMING: 41360000 CPU: 24773.4, 0.00929301/step Wall: 24773.4, 0.00929301/step, 22.3032 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41360000 1919.8089 10573.4124 6860.8477 96.5944 -81119.3043 678.3450 0.0000 0.0000 24465.4025 -36524.8934 310.9095 -60990.2959 -36347.3992 311.4887 459.8188 497.0424 350761.7746 6.3092 7.5722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41360000 PRESSURE: 41360500 68.1838 73.6218 -204.134 73.6218 325.004 -373.465 -204.134 -373.465 -47.5033 GPRESSURE: 41360500 74.8595 -113.863 -57.2153 70.6695 498.78 -291.105 -80.7106 -286.362 -162.562 PRESSAVG: 41360500 -62.3501 62.5294 6.98115 62.5294 -20.2041 10.2452 6.98115 10.2452 -9.38694 GPRESSAVG: 41360500 -60.3297 62.9992 6.47182 62.5671 -19.415 10.8404 4.98433 10.4283 -7.66493 TIMING: 41360500 CPU: 24778, 0.0092869/step Wall: 24778, 0.00928689/step, 22.2873 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41360500 1901.2461 10414.7770 6858.7333 101.4737 -81092.4569 488.3356 0.0000 0.0000 24684.4363 -36643.4550 313.6930 -61327.8913 -36462.3100 312.1428 115.2280 137.0259 350317.9854 -30.6471 -29.1365 LDB: ============= START OF LOAD BALANCING ============== 24784.2 LDB: ============== END OF LOAD BALANCING =============== 24784.2 LDB: =============== DONE WITH MIGRATION ================ 24784.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24784.6 LDB: Largest compute 1084 load 0.042132 is 12.8% of average load 0.329439 LDB: Average compute 0.011206 is 3.4% of average load 0.329439 LDB: TIME 24784.6 LOAD: AVG 0.329439 MAX 0.358198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24784.6 LOAD: AVG 0.329439 MAX 0.358198 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24784.6 LOAD: AVG 0.329439 MAX 0.347232 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24784.6 LDB: =============== DONE WITH MIGRATION ================ 24784.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41361000 259.305 68.8769 -61.3507 68.8769 584.639 -70.8057 -61.3507 -70.8057 574.208 GPRESSURE: 41361000 310.554 146.014 -9.46362 43.7406 696.642 85.8572 -26.7132 -81.8236 510.473 PRESSAVG: 41361000 -69.2606 90.932 48.8063 90.932 42.8246 -4.04237 48.8063 -4.04237 -4.12235 GPRESSAVG: 41361000 -69.231 90.2975 49.2875 89.3509 42.6416 -4.00714 48.0245 -5.05942 -4.13377 TIMING: 41361000 CPU: 24782.7, 0.00932227/step Wall: 24782.7, 0.00932227/step, 22.3709 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41361000 1862.1262 10461.7061 6830.9515 92.3413 -81496.5949 910.1045 0.0000 0.0000 24463.9379 -36875.4274 310.8909 -61339.3653 -36708.4053 311.3744 472.7177 505.8900 350398.8056 -10.1861 -10.2411 PRESSURE: 41361500 -20.1708 -55.0981 119.986 -55.0981 247.954 141.205 119.986 141.205 829.528 GPRESSURE: 41361500 76.9505 164.136 206.39 -66.5667 255.383 144.488 129.266 171.275 826.702 PRESSAVG: 41361500 -18.6255 58.6287 -9.37743 58.6287 61.5594 4.74995 -9.37743 4.74995 -3.3538 GPRESSAVG: 41361500 -19.9544 61.1554 -9.24275 61.0508 61.9626 2.59942 -8.12729 5.87496 -3.05674 TIMING: 41361500 CPU: 24787.3, 0.00925797/step Wall: 24787.3, 0.00925798/step, 22.2153 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41361500 1873.7201 10264.5108 6840.8589 87.9117 -81449.0802 752.8486 0.0000 0.0000 24443.0033 -37186.2269 310.6249 -61629.2302 -37009.1191 310.8139 352.4369 386.3455 349989.4565 13.1934 12.9838 PRESSURE: 41362000 50.4948 -375.481 178.548 -375.481 -170.291 -226.386 178.548 -226.386 -2.68367 GPRESSURE: 41362000 50.3232 -313.068 153.437 -273.199 -56.1648 -249.451 77.9578 -193.715 -70.6914 PRESSAVG: 41362000 -1.46046 40.365 12.0056 40.365 -6.37644 -4.81516 12.0056 -4.81516 -9.0527 GPRESSAVG: 41362000 -0.709256 41.1936 12.4311 39.3082 -6.00357 -5.04514 10.9568 -8.32541 -8.64739 TIMING: 41362000 CPU: 24791.9, 0.00924155/step Wall: 24791.9, 0.00924155/step, 22.1746 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41362000 1893.1716 10450.7271 6888.7760 87.4950 -81490.6183 596.9509 0.0000 0.0000 24444.7505 -37128.7471 310.6471 -61573.4976 -36953.6878 310.0839 -40.8265 -25.5110 350633.3951 -5.6299 -5.1201 PRESSURE: 41362500 -117.322 -161.231 103.053 -161.231 261.932 -118.681 103.053 -118.681 139.349 GPRESSURE: 41362500 1.83587 -304.47 34.6963 -104.758 352.02 -20.2469 -24.258 -156.176 15.3069 PRESSAVG: 41362500 -22.2785 9.68446 5.2444 9.68446 23.8798 -44.0573 5.2444 -44.0573 -12.7122 GPRESSAVG: 41362500 -19.4963 10.0882 4.10621 7.92464 21.1235 -44.5112 3.40089 -42.725 -10.4409 TIMING: 41362500 CPU: 24796.6, 0.0092752/step Wall: 24796.6, 0.0092752/step, 22.254 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41362500 1898.8750 10525.7856 6840.2773 85.8455 -81462.2057 621.0425 0.0000 0.0000 24508.8017 -36981.5779 311.4610 -61490.3797 -36809.5417 310.1981 94.6533 123.0542 352013.3305 -3.7036 -2.9379 LDB: ============= START OF LOAD BALANCING ============== 24799 LDB: ============== END OF LOAD BALANCING =============== 24799 LDB: =============== DONE WITH MIGRATION ================ 24799 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24799.4 LDB: Largest compute 3084 load 0.041062 is 12.5% of average load 0.327595 LDB: Average compute 0.011159 is 3.4% of average load 0.327595 LDB: TIME 24799.4 LOAD: AVG 0.327595 MAX 0.355038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24799.4 LOAD: AVG 0.327595 MAX 0.355038 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24799.4 LOAD: AVG 0.327595 MAX 0.345209 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24799.4 LDB: =============== DONE WITH MIGRATION ================ 24799.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41363000 353.98 -119.164 318.827 -119.164 84.1076 307.979 318.827 307.979 49.3515 GPRESSURE: 41363000 474.584 -94.6524 224.126 74.0011 117.574 218.939 239.566 232.198 -81.856 PRESSAVG: 41363000 4.48793 56.1888 31.4278 56.1888 -7.06166 1.80798 31.4278 1.80798 -11.7369 GPRESSAVG: 41363000 4.45085 55.3655 29.7341 55.1151 -7.0311 1.80838 31.0675 1.63143 -12.0556 TIMING: 41363000 CPU: 24801.2, 0.0093176/step Wall: 24801.2, 0.0093176/step, 22.3545 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41363000 1905.2798 10494.7817 6854.8781 97.9693 -81564.1546 731.5511 0.0000 0.0000 24543.1055 -36936.5891 311.8970 -61479.6946 -36755.7783 310.9463 162.4796 170.1005 351482.5418 -4.7702 -4.8786 PRESSURE: 41363500 -143.623 -259.429 -101.683 -259.429 167.324 -145.91 -101.683 -145.91 -115.195 GPRESSURE: 41363500 -26.3872 -218.781 -66.7219 -106.549 159.479 -373.173 -252.257 -85.8128 -85.8745 PRESSAVG: 41363500 -38.7394 0.328548 -1.70767 0.328548 55.0155 27.4042 -1.70767 27.4042 7.15832 GPRESSAVG: 41363500 -38.2727 -0.0396157 -2.51675 0.0833512 56.7074 25.0275 -0.931006 29.3249 5.26396 TIMING: 41363500 CPU: 24805.9, 0.00933802/step Wall: 24805.9, 0.00933802/step, 22.4022 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41363500 1908.4065 10560.0846 6863.7744 86.9024 -81457.2129 751.0750 0.0000 0.0000 24379.7659 -36907.2041 309.8212 -61286.9700 -36738.1205 310.9524 -30.4980 15.7392 350926.8058 7.8115 7.8996 PRESSURE: 41364000 218.091 187.557 -156.604 187.557 -127.556 -378.944 -156.604 -378.944 -66.17 GPRESSURE: 41364000 195.938 138.769 -120.462 249.583 0.545089 -354.282 -131.044 -187.05 -116.341 PRESSAVG: 41364000 -14.8219 58.9552 -29.9769 58.9552 -16.6589 17.2341 -29.9769 17.2341 -6.12559 GPRESSAVG: 41364000 -15.4853 59.8163 -30.0106 60.7494 -17.4171 19.6031 -30.3597 18.1517 -5.704 TIMING: 41364000 CPU: 24810.5, 0.00929971/step Wall: 24810.5, 0.00929971/step, 22.309 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41364000 1931.4227 10605.3295 6857.0573 95.9837 -81468.7463 514.8083 0.0000 0.0000 24544.0253 -36920.1195 311.9087 -61464.1448 -36748.6071 311.4353 8.1215 26.7139 350447.3977 -12.5355 -12.8688 LDB: ============= START OF LOAD BALANCING ============== 24813.9 LDB: ============== END OF LOAD BALANCING =============== 24813.9 LDB: =============== DONE WITH MIGRATION ================ 24813.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24814.3 LDB: Largest compute 454 load 0.040924 is 12.4% of average load 0.329723 LDB: Average compute 0.011252 is 3.4% of average load 0.329723 LDB: TIME 24814.3 LOAD: AVG 0.329723 MAX 0.357475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24814.3 LOAD: AVG 0.329723 MAX 0.357475 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24814.3 LOAD: AVG 0.329723 MAX 0.347121 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24814.3 LDB: =============== DONE WITH MIGRATION ================ 24814.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41364500 13.222 8.24722 258.561 8.24722 -957.165 -54.6826 258.561 -54.6826 -265.7 GPRESSURE: 41364500 -56.3769 187.459 146.253 -62.2373 -797.572 13.6193 70.9035 3.58271 -344.688 PRESSAVG: 41364500 11.0846 12.7476 4.63224 12.7476 -40.3747 53.4513 4.63224 53.4513 3.36533 GPRESSAVG: 41364500 10.1511 13.3571 5.63745 12.17 -40.8702 54.3309 1.68687 55.5104 3.16048 TIMING: 41364500 CPU: 24815.2, 0.00931314/step Wall: 24815.2, 0.00931313/step, 22.3399 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41364500 1867.3143 10379.9002 6822.9524 92.4967 -81317.2441 470.9961 0.0000 0.0000 24457.9194 -37225.6651 310.8144 -61683.5844 -37046.4416 310.1814 -403.2141 -399.5459 349858.5181 -8.6416 -9.1862 WRITING COORDINATES TO DCD FILE AT STEP 41365000 WRITING COORDINATES TO RESTART FILE AT STEP 41365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41365000 -112.015 -62.7951 -91.0381 -62.7951 -105.168 -382.435 -91.0381 -382.435 -150.858 GPRESSURE: 41365000 -92.2022 -153.44 -146.744 -77.7096 -85.9177 -163.857 -218.289 -364.411 -75.7864 PRESSAVG: 41365000 35.2573 -9.19788 1.87823 -9.19788 -0.00777052 31.2479 1.87824 31.2479 12.5739 GPRESSAVG: 41365000 36.5172 -6.92261 1.35453 -7.94887 -0.293015 30.3956 3.30774 29.2399 12.9111 TIMING: 41365000 CPU: 24819.9, 0.00936607/step Wall: 24819.9, 0.00936607/step, 22.4656 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41365000 1844.4926 10390.5875 6921.2821 83.8952 -81709.3123 700.4696 0.0000 0.0000 24358.2134 -37410.3718 309.5473 -61768.5853 -37230.5088 309.3505 -122.6805 -84.6354 349121.0298 15.9411 16.3784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41365000 PRESSURE: 41365500 -12.9092 509.69 208.597 509.69 227.508 210.017 208.597 210.017 -339.118 GPRESSURE: 41365500 71.5747 338.595 139.076 395.583 133.413 47.2296 263.529 226.439 -190.778 PRESSAVG: 41365500 -12.0803 -17.2132 50.8479 -17.2132 9.26635 37.1652 50.8479 37.1652 -5.59731 GPRESSAVG: 41365500 -12.6331 -19.7998 49.7411 -17.2336 9.3368 37.3236 50.7324 38.2188 -5.12236 TIMING: 41365500 CPU: 24824.5, 0.00932121/step Wall: 24824.5, 0.00932121/step, 22.3567 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41365500 1898.6261 10345.8104 6837.6522 98.9150 -81531.4019 650.7425 0.0000 0.0000 24430.8721 -37268.7836 310.4707 -61699.6557 -37087.8618 309.0711 -41.5065 4.7365 349310.4679 -2.8038 -2.8062 LDB: ============= START OF LOAD BALANCING ============== 24828.9 LDB: ============== END OF LOAD BALANCING =============== 24828.9 LDB: =============== DONE WITH MIGRATION ================ 24828.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24829.2 LDB: Largest compute 1272 load 0.042201 is 12.9% of average load 0.327266 LDB: Average compute 0.011194 is 3.4% of average load 0.327266 LDB: TIME 24829.3 LOAD: AVG 0.327266 MAX 0.353128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24829.3 LOAD: AVG 0.327266 MAX 0.353128 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24829.3 LOAD: AVG 0.327266 MAX 0.344722 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24829.3 LDB: =============== DONE WITH MIGRATION ================ 24829.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41366000 18.0488 -207.261 335.603 -207.261 -375.121 149.881 335.603 149.881 -29.0307 GPRESSURE: 41366000 -117.541 -354.183 292.511 -202.08 -264.94 56.9594 347.676 206.004 14.6777 PRESSAVG: 41366000 -101.428 -16.9878 31.6837 -16.9878 45.7907 43.7711 31.6837 43.7711 1.11273 GPRESSAVG: 41366000 -101.907 -15.1777 31.9401 -18.942 46.7022 43.4446 32.7159 43.9401 2.24712 TIMING: 41366000 CPU: 24829.2, 0.00932502/step Wall: 24829.2, 0.00932502/step, 22.3645 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41366000 1924.4810 10351.1013 6840.7854 95.7143 -81283.0311 547.7337 0.0000 0.0000 24517.8831 -37005.3324 311.5764 -61523.2155 -36820.2650 310.3208 -128.7010 -122.6009 351355.2918 -18.1748 -17.6525 PRESSURE: 41366500 -478.396 428.937 -161.633 428.937 194.562 -161.514 -161.633 -161.514 -173.81 GPRESSURE: 41366500 -453.562 241.607 -137.46 190.637 247.712 -128.894 -152.649 -68.0954 -222.589 PRESSAVG: 41366500 -21.7513 -33.4167 -26.963 -33.4167 36.6324 -16.9598 -26.963 -16.9598 -13.0239 GPRESSAVG: 41366500 -21.7868 -35.7416 -25.7186 -34.5871 38.3783 -17.1584 -25.3705 -15.6354 -11.6688 TIMING: 41366500 CPU: 24833.9, 0.00933455/step Wall: 24833.9, 0.00933455/step, 22.3861 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41366500 1894.1231 10474.6733 6891.6364 86.2113 -81248.0959 712.8591 0.0000 0.0000 24466.6107 -36721.9820 310.9249 -61188.5927 -36544.7288 310.7630 -152.5480 -142.8130 351376.4060 0.6191 1.6409 PRESSURE: 41367000 -288.215 -426.026 270.853 -426.026 -356.439 -139.096 270.853 -139.096 -229.881 GPRESSURE: 41367000 -224.587 -406.938 299.799 -496.003 -344.358 -158.11 337.679 -250.646 -228.371 PRESSAVG: 41367000 -44.1467 11.8801 12.313 11.8801 -2.16656 -32.2187 12.313 -32.2187 -13.8931 GPRESSAVG: 41367000 -42.57 12.3134 12.9565 11.7484 -2.58171 -30.4709 13.6427 -32.3009 -15.3349 TIMING: 41367000 CPU: 24838.5, 0.00926871/step Wall: 24838.5, 0.00926871/step, 22.2269 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41367000 1894.0661 10492.2271 6897.2694 88.5224 -81207.8959 449.6236 0.0000 0.0000 24425.9266 -36960.2607 310.4079 -61386.1873 -36789.1844 310.7645 -291.5116 -265.7719 350590.3298 -20.0688 -20.1622 LDB: ============= START OF LOAD BALANCING ============== 24843.7 LDB: ============== END OF LOAD BALANCING =============== 24843.7 LDB: =============== DONE WITH MIGRATION ================ 24843.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24844.1 LDB: Largest compute 3083 load 0.042389 is 12.9% of average load 0.329694 LDB: Average compute 0.011263 is 3.4% of average load 0.329694 LDB: TIME 24844.1 LOAD: AVG 0.329694 MAX 0.351812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24844.1 LOAD: AVG 0.329694 MAX 0.351812 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24844.1 LOAD: AVG 0.329694 MAX 0.347388 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24844.1 LDB: =============== DONE WITH MIGRATION ================ 24844.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41367500 158.342 -84.3886 -290.469 -84.3886 -111.077 51.8021 -290.469 51.8021 103.93 GPRESSURE: 41367500 246.455 -88.407 -295.057 -45.5372 -74.5477 212.406 -88.6845 104.992 74.345 PRESSAVG: 41367500 45.8588 29.7952 -8.0088 29.7952 -23.9558 8.81896 -8.0088 8.81896 32.1173 GPRESSAVG: 41367500 45.542 30.0143 -9.53976 31.3815 -23.3328 7.4137 -8.78662 9.77776 31.7125 TIMING: 41367500 CPU: 24843.1, 0.00927495/step Wall: 24843.1, 0.00927495/step, 22.2405 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41367500 1872.9592 10491.0932 6948.3136 102.5548 -81172.5663 649.5180 0.0000 0.0000 24291.9287 -36816.1988 308.7050 -61108.1275 -36641.4637 310.9424 50.3983 82.0842 350899.0681 18.0068 17.9739 PRESSURE: 41368000 -696.189 101.327 -55.2778 101.327 -150.764 -57.6405 -55.2778 -57.6405 34.331 GPRESSURE: 41368000 -537.488 310.458 -123.881 192.686 -166.477 19.9503 -98.1155 8.76047 -98.4813 PRESSAVG: 41368000 63.1234 54.9009 -42.2816 54.9009 0.0643919 -28.7129 -42.2816 -28.7129 5.09955 GPRESSAVG: 41368000 63.6008 55.6827 -40.0293 55.2195 -0.166188 -27.8735 -42.1177 -27.3131 4.40162 TIMING: 41368000 CPU: 24847.8, 0.00923311/step Wall: 24847.8, 0.00923311/step, 22.1389 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41368000 1884.6710 10456.7586 6892.8715 93.7827 -81306.8853 597.1301 0.0000 0.0000 24546.5107 -36835.1606 311.9403 -61381.6713 -36646.4008 311.6653 -270.8739 -267.4821 350268.3879 22.7625 22.6121 PRESSURE: 41368500 105.52 -223.887 -91.99 -223.887 37.1061 128.663 -91.99 128.663 -395.473 GPRESSURE: 41368500 -80.9383 -193.778 -113.804 -115.516 177.873 -50.099 -114.295 210.524 -367.224 PRESSAVG: 41368500 15.9436 31.1318 8.98063 31.1318 4.0537 -22.9541 8.98063 -22.9541 -41.6942 GPRESSAVG: 41368500 16.0862 30.6965 9.42991 29.7732 3.88864 -23.8406 9.25342 -21.8266 -41.1397 TIMING: 41368500 CPU: 24852.4, 0.00921345/step Wall: 24852.4, 0.00921345/step, 22.0905 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41368500 1992.7339 10375.0027 6862.6617 95.6600 -81595.9282 696.1253 0.0000 0.0000 24412.0637 -37161.6808 310.2317 -61573.7446 -36991.7547 311.0878 -84.2824 -90.0964 351524.3911 -7.2323 -7.0549 LDB: ============= START OF LOAD BALANCING ============== 24858.5 LDB: ============== END OF LOAD BALANCING =============== 24858.5 LDB: =============== DONE WITH MIGRATION ================ 24858.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24858.9 LDB: Largest compute 732 load 0.042848 is 13.1% of average load 0.327852 LDB: Average compute 0.011215 is 3.4% of average load 0.327852 LDB: TIME 24858.9 LOAD: AVG 0.327852 MAX 0.358143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24858.9 LOAD: AVG 0.327852 MAX 0.358143 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24858.9 LOAD: AVG 0.327852 MAX 0.345629 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24858.9 LDB: =============== DONE WITH MIGRATION ================ 24858.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41369000 -108.101 201.775 222.956 201.775 -49.8669 -652.867 222.956 -652.867 42.9455 GPRESSURE: 41369000 -111.918 242.202 77.3555 178.999 -1.63789 -636.787 604.48 -677.767 56.9155 PRESSAVG: 41369000 42.0109 32.5413 19.7378 32.5413 -59.4266 -59.2587 19.7378 -59.2587 -31.134 GPRESSAVG: 41369000 41.468 31.3327 19.9483 32.344 -60.786 -59.5638 19.7666 -60.1539 -29.9153 TIMING: 41369000 CPU: 24857, 0.00930952/step Wall: 24857, 0.00930953/step, 22.3196 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41369000 1888.3763 10413.6336 6888.0163 96.6246 -81077.8501 309.6739 0.0000 0.0000 24309.7948 -37171.7306 308.9320 -61481.5254 -36992.9076 310.0205 -38.3410 -18.8801 351065.8845 -16.1832 -16.4111 PRESSURE: 41369500 -315.024 19.2028 268.278 19.2028 336.814 95.2968 268.278 95.2968 330.974 GPRESSURE: 41369500 -330.67 195.437 206.837 -54.5247 407.898 118.331 386.459 -12.4323 304.391 PRESSAVG: 41369500 24.3338 1.06736 -18.6144 1.06736 -8.63639 -43.6161 -18.6144 -43.6161 9.38129 GPRESSAVG: 41369500 25.4077 1.24531 -19.988 0.946826 -9.87764 -41.9608 -19.7217 -44.3285 10.2124 TIMING: 41369500 CPU: 24861.7, 0.00927315/step Wall: 24861.7, 0.00927315/step, 22.2311 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41369500 1964.1813 10354.0629 6881.9686 102.3601 -81355.0302 661.6298 0.0000 0.0000 24264.2628 -37126.5647 308.3534 -61390.8276 -36952.8759 310.4049 117.5884 127.2066 350355.9841 8.3596 8.5808 PRESSURE: 41370000 -31.3543 -49.217 243.149 -49.217 280.365 28.494 243.149 28.494 137.117 GPRESSURE: 41370000 78.7826 73.0207 149.621 -132.195 266.228 258.745 86.7424 137.132 79.8478 PRESSAVG: 41370000 -22.3269 60.9134 -26.7166 60.9134 -9.57868 1.6884 -26.7166 1.6884 6.78601 GPRESSAVG: 41370000 -21.208 61.593 -29.19 62.6824 -9.95494 2.03667 -29.1721 2.53981 5.11658 TIMING: 41370000 CPU: 24866.3, 0.00931968/step Wall: 24866.3, 0.00931968/step, 22.3414 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41370000 1899.5024 10382.6903 6841.5266 78.3974 -81505.2890 882.4661 0.0000 0.0000 24397.9427 -37022.7636 310.0522 -61420.7063 -36848.6561 310.6581 128.7092 141.6196 350885.1346 -8.3732 -8.6821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41370000 WRITING COORDINATES TO DCD FILE AT STEP 41370000 WRITING COORDINATES TO RESTART FILE AT STEP 41370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41370500 12.9802 121.557 278.918 121.557 61.8422 9.53148 278.918 9.53148 631.636 GPRESSURE: 41370500 89.9002 49.8674 302.613 136.604 -15.6778 114.92 293.359 -173.711 658.674 PRESSAVG: 41370500 11.0278 52.7057 -0.29587 52.7057 45.4045 -8.47964 -0.29587 -8.47964 7.87669 GPRESSAVG: 41370500 9.01474 53.406 -0.683153 52.0213 44.9033 -10.312 2.1029 -9.67524 8.91222 TIMING: 41370500 CPU: 24871, 0.00929193/step Wall: 24871, 0.00929193/step, 22.2735 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41370500 1870.7542 10451.6674 6807.3510 83.8527 -81519.6396 798.8779 0.0000 0.0000 24451.6702 -37055.4662 310.7350 -61507.1364 -36870.9399 309.3445 235.4860 244.2987 352116.3407 21.4363 20.9434 LDB: ============= START OF LOAD BALANCING ============== 24873.4 LDB: ============== END OF LOAD BALANCING =============== 24873.4 LDB: =============== DONE WITH MIGRATION ================ 24873.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24873.8 LDB: Largest compute 458 load 0.041889 is 12.8% of average load 0.327776 LDB: Average compute 0.011197 is 3.4% of average load 0.327776 LDB: TIME 24873.8 LOAD: AVG 0.327776 MAX 0.355585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24873.8 LOAD: AVG 0.327776 MAX 0.355585 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24873.8 LOAD: AVG 0.327776 MAX 0.345426 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24873.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24873.8 PRESSURE: 41371000 379.543 -217.464 -0.474347 -217.464 120.609 -75.0579 -0.474347 -75.0579 -612.034 GPRESSURE: 41371000 260.663 -88.7219 -119.748 -213.924 201.889 -135.657 -83.4463 -284.746 -516.466 PRESSAVG: 41371000 -79.198 3.43986 -43.3272 3.43986 41.0738 -33.3196 -43.3272 -33.3196 -33.8757 GPRESSAVG: 41371000 -79.5781 4.75904 -44.4269 3.37358 41.2901 -34.043 -42.7248 -33.6176 -33.3856 TIMING: 41371000 CPU: 24875.6, 0.00924995/step Wall: 24875.6, 0.00924995/step, 22.1716 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41371000 1884.3299 10489.5307 6852.3179 90.2899 -81128.7043 586.7310 0.0000 0.0000 24291.9499 -36933.5550 308.7053 -61225.5049 -36765.6016 310.3445 -37.2942 -17.9714 349785.0365 -24.0000 -23.8912 PRESSURE: 41371500 253.13 0.368303 -413.678 0.368303 -441.426 -124.802 -413.678 -124.802 -344.205 GPRESSURE: 41371500 310.96 48.2416 -402.054 -72.1031 -381.609 -171.937 -422.056 -245.406 -399.444 PRESSAVG: 41371500 -12.066 -37.9064 -42.4399 -37.9064 14.9932 -37.2832 -42.4399 -37.2832 26.812 GPRESSAVG: 41371500 -12.7273 -36.7619 -41.3239 -37.557 14.9454 -35.4362 -42.7107 -36.4913 25.3378 TIMING: 41371500 CPU: 24880.2, 0.00931162/step Wall: 24880.2, 0.00931162/step, 22.3181 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41371500 1885.4031 10436.2259 6921.9521 82.7530 -81226.7316 709.7115 0.0000 0.0000 24281.8432 -36908.8428 308.5768 -61190.6860 -36728.9849 311.2815 -177.5006 -156.6980 351176.1813 9.9131 9.1853 PRESSURE: 41372000 -422.858 60.8828 -223.876 60.8828 -321.078 192.571 -223.876 192.571 109.207 GPRESSURE: 41372000 -399.137 -84.1095 -228.705 134.722 -221.909 111.591 -107.757 193.235 92.1116 PRESSAVG: 41372000 -2.44637 17.7533 -87.8133 17.7533 54.7049 18.3778 -87.8133 18.3778 23.9889 GPRESSAVG: 41372000 -0.906677 14.9421 -87.5953 18.6782 52.5923 19.0022 -88.2247 17.6863 24.5609 TIMING: 41372000 CPU: 24884.9, 0.00926438/step Wall: 24884.9, 0.00926438/step, 22.2036 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41372000 1895.6785 10498.8362 6857.1872 88.6615 -81769.5834 930.1412 0.0000 0.0000 24396.7465 -37102.3323 310.0370 -61499.0788 -36934.4909 309.8302 -211.5762 -176.3117 350647.5816 25.4158 25.4155 LDB: ============= START OF LOAD BALANCING ============== 24888.3 LDB: ============== END OF LOAD BALANCING =============== 24888.3 LDB: =============== DONE WITH MIGRATION ================ 24888.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24888.6 LDB: Largest compute 3020 load 0.041175 is 12.6% of average load 0.327880 LDB: Average compute 0.011208 is 3.4% of average load 0.327880 LDB: TIME 24888.6 LOAD: AVG 0.32788 MAX 0.350668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24888.6 LOAD: AVG 0.32788 MAX 0.350668 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24888.6 LOAD: AVG 0.32788 MAX 0.345623 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24888.7 LDB: =============== DONE WITH MIGRATION ================ 24888.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41372500 34.5666 172.498 -69.4882 172.498 -27.6839 -29.4186 -69.4882 -29.4186 -135.653 GPRESSURE: 41372500 22.4186 253.916 -55.3387 -10.4682 6.81313 109.678 -27.5353 -68.8088 -92.6607 PRESSAVG: 41372500 -43.184 71.182 -39.1953 71.182 19.1368 2.41863 -39.1953 2.41863 -12.9434 GPRESSAVG: 41372500 -42.5705 69.7695 -39.9309 73.205 19.7241 2.30892 -38.4734 1.98076 -11.7084 TIMING: 41372500 CPU: 24889.5, 0.0092781/step Wall: 24889.5, 0.0092781/step, 22.2352 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41372500 1904.5349 10332.6394 6830.0876 80.8340 -81164.8249 557.1542 0.0000 0.0000 24600.3359 -36859.2389 312.6243 -61459.5748 -36679.7198 309.5725 -42.9235 -21.1430 351882.0582 -12.3302 -11.5183 PRESSURE: 41373000 -163.356 9.00873 240.841 9.00873 300.413 -10.3032 240.841 -10.3032 -658.99 GPRESSURE: 41373000 -122.244 48.2911 385.802 192.295 179.874 74.9512 171.956 -55.2581 -587.8 PRESSAVG: 41373000 -53.6702 -24.3211 -16.9875 -24.3211 18.2131 17.1654 -16.9875 17.1654 -18.8864 GPRESSAVG: 41373000 -53.6108 -23.8717 -16.3141 -25.0949 17.3541 15.8718 -17.0445 17.3632 -16.881 TIMING: 41373000 CPU: 24894.2, 0.00928546/step Wall: 24894.2, 0.00928546/step, 22.2516 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41373000 1917.8164 10481.3914 6905.5884 85.2150 -81431.7248 682.0823 0.0000 0.0000 24349.5621 -37010.0692 309.4374 -61359.6313 -36826.8217 310.2776 -173.9777 -176.7236 351766.8698 -18.1145 -17.7126 PRESSURE: 41373500 539.839 133.995 184.745 133.995 -101.959 -207.769 184.745 -207.769 -243.081 GPRESSURE: 41373500 558.72 213.235 215.52 129.373 -68.4985 -226.928 231.569 -229.418 -144.938 PRESSAVG: 41373500 23.0295 60.4642 11.0533 60.4642 9.2899 12.1953 11.0533 12.1953 -18.3869 GPRESSAVG: 41373500 20.7575 61.2198 11.7894 57.9895 9.33712 13.0304 9.2869 12.9508 -18.7423 TIMING: 41373500 CPU: 24898.8, 0.00927594/step Wall: 24898.8, 0.00927594/step, 22.2275 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41373500 1935.6902 10216.8902 6877.9795 94.8130 -81396.5251 813.5219 0.0000 0.0000 24323.5496 -37134.0806 309.1068 -61457.6303 -36960.2311 309.4999 64.9333 115.0945 351621.8764 4.6442 3.7841 LDB: ============= START OF LOAD BALANCING ============== 24903.1 LDB: ============== END OF LOAD BALANCING =============== 24903.1 LDB: =============== DONE WITH MIGRATION ================ 24903.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24903.5 LDB: Largest compute 732 load 0.042481 is 12.9% of average load 0.328462 LDB: Average compute 0.011219 is 3.4% of average load 0.328462 LDB: TIME 24903.5 LOAD: AVG 0.328462 MAX 0.351452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24903.5 LOAD: AVG 0.328462 MAX 0.351452 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24903.5 LOAD: AVG 0.328462 MAX 0.346243 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24903.5 LDB: =============== DONE WITH MIGRATION ================ 24903.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41374000 200.115 155.834 305.48 155.834 573.126 107.424 305.48 107.424 -265.536 GPRESSURE: 41374000 130.977 -4.13648 98.6797 186.152 589.141 61.5372 376.315 61.2333 -154.762 PRESSAVG: 41374000 -28.7759 61.5383 5.96684 61.5383 35.5698 -16.0075 5.96684 -16.0075 10.6533 GPRESSAVG: 41374000 -29.2565 58.2958 5.47359 63.9042 34.4822 -14.5756 5.11212 -14.8728 11.2168 TIMING: 41374000 CPU: 24903.5, 0.00931001/step Wall: 24903.5, 0.00931001/step, 22.3078 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41374000 1887.2223 10422.1542 6848.3604 109.1132 -81691.1641 799.6860 0.0000 0.0000 24472.6957 -37151.9323 311.0022 -61624.6280 -36977.5445 309.8090 169.2350 188.4524 350721.9263 5.8157 5.4808 PRESSURE: 41374500 -270.171 -124.977 249.118 -124.977 -250.047 -226.158 249.118 -226.158 114.799 GPRESSURE: 41374500 -254.018 -98.425 58.0736 -28.819 -58.3769 -128.478 220.32 -11.5431 -42.9142 PRESSAVG: 41374500 34.4175 51.2581 -27.7615 51.2581 17.3847 -23.3026 -27.7615 -23.3026 19.1425 GPRESSAVG: 41374500 36.9428 51.0649 -26.3687 51.3394 16.4686 -22.3669 -27.3433 -23.9896 19.8501 TIMING: 41374500 CPU: 24908.1, 0.00928547/step Wall: 24908.1, 0.00928547/step, 22.2477 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41374500 1910.2714 10428.4709 6846.3000 89.7872 -81532.9952 684.9224 0.0000 0.0000 24454.4619 -37118.7814 310.7705 -61573.2434 -36941.0821 310.3764 -135.1397 -118.4364 350791.6409 23.6482 24.4205 WRITING COORDINATES TO DCD FILE AT STEP 41375000 WRITING COORDINATES TO RESTART FILE AT STEP 41375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41375000 -143.167 -501.594 -150.472 -501.594 -142.837 -108.585 -150.472 -108.585 -230.813 GPRESSURE: 41375000 -176.73 -520.758 -252.445 -486.755 -147.082 -57.1536 -177.569 -130.01 -143.533 PRESSAVG: 41375000 12.4842 20.8613 -17.4997 20.8613 10.9874 39.4751 -17.4997 39.4751 -3.6568 GPRESSAVG: 41375000 12.8856 21.4587 -16.8151 17.1096 10.2348 38.4254 -18.5174 37.8805 -3.66938 TIMING: 41375000 CPU: 24912.8, 0.00933005/step Wall: 24912.8, 0.00933005/step, 22.3533 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41375000 1916.1663 10502.2911 6870.1336 92.8188 -81507.5213 741.4746 0.0000 0.0000 24347.2741 -37037.3627 309.4083 -61384.6368 -36853.2373 309.5556 -172.2723 -155.7817 351493.6769 6.6049 6.4837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41375000 LDB: ============= START OF LOAD BALANCING ============== 24918 LDB: ============== END OF LOAD BALANCING =============== 24918 LDB: =============== DONE WITH MIGRATION ================ 24918 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24918.4 LDB: Largest compute 832 load 0.041813 is 12.7% of average load 0.327989 LDB: Average compute 0.011202 is 3.4% of average load 0.327989 LDB: TIME 24918.4 LOAD: AVG 0.327989 MAX 0.360142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24918.4 LOAD: AVG 0.327989 MAX 0.360142 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24918.4 LOAD: AVG 0.327989 MAX 0.345412 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24918.4 LDB: =============== DONE WITH MIGRATION ================ 24918.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41375500 608.394 -236.768 318.599 -236.768 201.811 -22.669 318.599 -22.669 -283.065 GPRESSURE: 41375500 560.221 -270.268 230.478 -215.071 226.449 21.4271 257.905 -109.681 -231.728 PRESSAVG: 41375500 6.6467 -49.2957 55.5351 -49.2957 -17.5947 20.2599 55.5351 20.2599 -41.8241 GPRESSAVG: 41375500 6.7322 -45.8115 55.7559 -49.2046 -17.802 20.0982 57.1191 20.2444 -39.7593 TIMING: 41375500 CPU: 24917.4, 0.00928029/step Wall: 24917.4, 0.00928029/step, 22.2327 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41375500 1891.4552 10479.3511 6884.0038 76.4786 -81412.2382 657.3905 0.0000 0.0000 24473.0521 -36950.5070 311.0067 -61423.5591 -36772.2389 310.3928 175.7133 184.9806 351571.2628 -17.5907 -16.9430 PRESSURE: 41376000 -626.666 332.91 -243.67 332.91 -389.554 -97.6667 -243.67 -97.6667 105.134 GPRESSURE: 41376000 -463.958 237.5 -197.01 323.296 -342.379 226.255 -187.473 -213.674 -14.4207 PRESSAVG: 41376000 38.8485 73.1851 116.891 73.1851 -49.7471 -45.234 116.891 -45.234 -14.1418 GPRESSAVG: 41376000 40.9272 70.8352 116.983 71.5007 -48.4317 -44.1644 118.665 -45.2102 -15.435 TIMING: 41376000 CPU: 24922, 0.00928832/step Wall: 24922, 0.00928832/step, 22.2507 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41376000 1936.7055 10496.4542 6828.2926 96.7165 -81306.5645 464.4744 0.0000 0.0000 24578.6597 -36905.2616 312.3488 -61483.9212 -36725.4012 310.2265 -303.6955 -273.5859 351522.0137 -8.3468 -7.6465 PRESSURE: 41376500 -430.388 -286.978 52.6984 -286.978 -609.307 79.8001 52.6984 79.8001 389.468 GPRESSURE: 41376500 -318.134 -482.072 48.2451 -244.325 -389.038 40.7534 207.251 69.1013 150.979 PRESSAVG: 41376500 -62.8073 33.6704 70.0504 33.6704 62.1147 -2.45292 70.0504 -2.45292 4.59126 GPRESSAVG: 41376500 -63.4951 33.3535 70.3059 33.5418 64.0434 -1.43255 71.5123 -2.16889 5.5082 TIMING: 41376500 CPU: 24926.7, 0.00933779/step Wall: 24926.7, 0.00933779/step, 22.3679 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41376500 1910.2424 10386.0373 6798.0767 90.1953 -81135.2702 655.5550 0.0000 0.0000 24548.7695 -36746.3940 311.9690 -61295.1635 -36573.4904 310.1136 -216.7424 -185.3978 351560.3039 1.2996 2.0188 LDB: ============= START OF LOAD BALANCING ============== 24932.9 LDB: ============== END OF LOAD BALANCING =============== 24932.9 LDB: =============== DONE WITH MIGRATION ================ 24932.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24933.3 LDB: Largest compute 1118 load 0.041738 is 12.7% of average load 0.329075 LDB: Average compute 0.011252 is 3.4% of average load 0.329075 LDB: TIME 24933.3 LOAD: AVG 0.329075 MAX 0.353381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24933.3 LOAD: AVG 0.329075 MAX 0.353381 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24933.3 LOAD: AVG 0.329075 MAX 0.346317 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24933.3 LDB: =============== DONE WITH MIGRATION ================ 24933.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41377000 -425.243 -155.252 63.0598 -155.252 237.792 165.25 63.0598 165.25 -220.769 GPRESSURE: 41377000 -367.581 -43.7257 -0.638589 -103.325 219.105 143.216 90.8471 280.067 -162.094 PRESSAVG: 41377000 -45.1402 -20.5602 43.1964 -20.5602 32.6918 -14.1645 43.1964 -14.1645 5.21625 GPRESSAVG: 41377000 -43.9161 -21.1201 41.9808 -17.8937 33.4985 -13.4229 43.2619 -14.8227 6.2988 TIMING: 41377000 CPU: 24931.4, 0.00935697/step Wall: 24931.4, 0.00935697/step, 22.4125 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41377000 1894.7184 10546.7017 6947.5510 84.8957 -81067.2168 373.7296 0.0000 0.0000 24421.8617 -36797.7588 310.3562 -61219.6205 -36618.0382 310.6987 -136.0731 -103.5235 350917.9959 -2.4107 -1.3730 PRESSURE: 41377500 -289.895 361.355 -489.61 361.355 -111.302 -338.124 -489.61 -338.124 -54.2903 GPRESSURE: 41377500 -229.38 225.156 -544.617 370.587 -3.32425 -371.077 -399.076 -272.582 -71.4451 PRESSAVG: 41377500 -65.0333 44.016 79.354 44.016 -22.8474 -11.7189 79.354 -11.7189 2.24411 GPRESSAVG: 41377500 -64.2312 45.1417 79.4613 42.8709 -24.0038 -11.349 79.4393 -12.0609 2.16565 TIMING: 41377500 CPU: 24936, 0.00926446/step Wall: 24936, 0.00926446/step, 22.1897 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41377500 1868.2973 10508.0875 6868.9280 100.9401 -81094.6847 527.1299 0.0000 0.0000 24345.9816 -36875.3203 309.3919 -61221.3019 -36698.6981 310.7286 -151.8291 -101.3830 350688.2627 -28.5455 -28.6898 PRESSURE: 41378000 483.329 43.6737 -328.642 43.6737 -72.9461 76.598 -328.642 76.598 168.814 GPRESSURE: 41378000 454.169 171.651 -192.215 121.429 19.119 27.7949 -40.3041 64.5775 249.829 PRESSAVG: 41378000 -0.153855 -28.7661 -50.819 -28.7661 23.1246 36.3677 -50.819 36.3677 -10.7789 GPRESSAVG: 41378000 0.599748 -28.9292 -49.7057 -30.4102 23.5318 32.6253 -49.2696 35.758 -12.2906 TIMING: 41378000 CPU: 24940.7, 0.0092768/step Wall: 24940.7, 0.0092768/step, 22.2179 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41378000 1958.9862 10333.8423 6948.2540 95.8925 -81581.8003 836.4403 0.0000 0.0000 24463.1647 -36945.2203 310.8811 -61408.3849 -36759.1209 310.9275 193.0655 241.0392 351178.9426 4.0640 3.9470 PRESSURE: 41378500 -482.417 48.1141 -166.037 48.1141 -378.553 -94.5156 -166.037 -94.5156 62.5267 GPRESSURE: 41378500 -508.32 166.789 -177.408 80.4402 -480.796 -120.688 -437.527 -159.816 167.244 PRESSAVG: 41378500 -51.7938 -14.9853 -98.4661 -14.9853 21.3249 52.2459 -98.4661 52.2459 1.86464 GPRESSAVG: 41378500 -52.9085 -17.2751 -98.1995 -13.8189 21.2987 52.2122 -97.4629 51.3997 2.50885 TIMING: 41378500 CPU: 24945.3, 0.00929172/step Wall: 24945.3, 0.00929172/step, 22.2524 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41378500 1929.5927 10473.2318 6891.9140 92.5314 -81386.6470 514.0488 0.0000 0.0000 24295.2377 -37190.0906 308.7470 -61485.3283 -37010.0106 310.2133 -266.1478 -273.9572 351851.2931 -9.5348 -9.7003 LDB: ============= START OF LOAD BALANCING ============== 24947.8 LDB: ============== END OF LOAD BALANCING =============== 24947.8 LDB: =============== DONE WITH MIGRATION ================ 24947.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24948.1 LDB: Largest compute 1084 load 0.040792 is 12.4% of average load 0.328799 LDB: Average compute 0.011232 is 3.4% of average load 0.328799 LDB: TIME 24948.2 LOAD: AVG 0.328799 MAX 0.355179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24948.2 LOAD: AVG 0.328799 MAX 0.355179 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24948.2 LOAD: AVG 0.328799 MAX 0.346295 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24948.2 LDB: =============== DONE WITH MIGRATION ================ 24948.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41379000 -295.93 -26.3704 123.402 -26.3704 -131.975 -184.962 123.402 -184.962 -587.345 GPRESSURE: 41379000 -322.818 -16.9912 121.551 -137.876 -228.437 -258.134 92.0804 34.6162 -426.948 PRESSAVG: 41379000 -45.1136 29.3175 5.35557 29.3175 9.90184 -26.6346 5.35557 -26.6346 -25.8965 GPRESSAVG: 41379000 -46.264 30.5878 5.36956 28.8418 12.2208 -25.985 4.40101 -26.4333 -27.4903 TIMING: 41379000 CPU: 24950, 0.00930163/step Wall: 24950, 0.00930163/step, 22.2748 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41379000 1931.4370 10427.4535 6885.4275 84.8976 -81512.1209 555.5771 0.0000 0.0000 24420.1796 -37207.1485 310.3348 -61627.3281 -37029.8636 309.8956 -338.4166 -326.0677 350757.0030 -20.3694 -20.5112 PRESSURE: 41379500 -535.641 -117.54 106.065 -117.54 -759.083 75.1326 106.065 75.1326 -239.902 GPRESSURE: 41379500 -266.113 -30.3444 275.207 -118.872 -745.58 10.5544 -226.54 236.154 -456.573 PRESSAVG: 41379500 -78.3478 -34.3388 -7.60622 -34.3388 35.3392 28.2407 -7.60622 28.2407 -19.032 GPRESSAVG: 41379500 -78.2379 -32.4539 -8.49305 -35.4208 33.5738 28.2983 -9.12408 26.7859 -18.7743 TIMING: 41379500 CPU: 24954.6, 0.00925244/step Wall: 24954.6, 0.00925244/step, 22.1557 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41379500 1881.9148 10348.5059 6844.9570 97.9634 -81194.8622 398.1301 0.0000 0.0000 24457.0319 -37166.3592 310.8031 -61623.3911 -36986.8969 309.1562 -511.5420 -489.4222 349448.8816 -20.6802 -21.1461 WRITING COORDINATES TO DCD FILE AT STEP 41380000 WRITING COORDINATES TO RESTART FILE AT STEP 41380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41380000 178.458 -252.125 -15.2132 -252.125 217.345 305.408 -15.2132 305.408 178.568 GPRESSURE: 41380000 123.717 -165.232 128.731 -262.357 362.996 320.116 -176.225 222.042 88.4036 PRESSAVG: 41380000 1.23996 -13.3252 -44.174 -13.3252 -17.4694 54.1471 -44.174 54.1471 -39.1588 GPRESSAVG: 41380000 1.6412 -13.7928 -44.089 -11.8117 -17.0209 54.3794 -45.6911 53.6389 -39.5769 TIMING: 41380000 CPU: 24959.3, 0.00935339/step Wall: 24959.3, 0.00935339/step, 22.3962 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41380000 1882.7530 10228.0534 6887.8189 82.9555 -81578.2824 750.0588 0.0000 0.0000 24595.8550 -37150.7878 312.5673 -61746.6428 -36972.5013 309.7962 191.4568 191.7056 350320.8951 -18.4628 -18.3188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41380000 LDB: ============= START OF LOAD BALANCING ============== 24962.7 LDB: ============== END OF LOAD BALANCING =============== 24962.7 LDB: =============== DONE WITH MIGRATION ================ 24962.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24963 LDB: Largest compute 1576 load 0.043168 is 13.1% of average load 0.328646 LDB: Average compute 0.011221 is 3.4% of average load 0.328646 LDB: TIME 24963 LOAD: AVG 0.328646 MAX 0.363439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24963 LOAD: AVG 0.328646 MAX 0.363439 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24963 LOAD: AVG 0.328646 MAX 0.346487 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24963 LDB: =============== DONE WITH MIGRATION ================ 24963 Info: useSync: 1 useProxySync: 0 PRESSURE: 41380500 -370.772 70.1878 91.451 70.1878 273.001 590.005 91.451 590.005 -42.357 GPRESSURE: 41380500 -239.537 23.6749 -48.929 18.3743 238.749 409.056 9.42735 274.473 -90.0679 PRESSAVG: 41380500 19.706 -23.0505 -42.7735 -23.0505 -18.6178 -2.73291 -42.7735 -2.73291 -2.13447 GPRESSAVG: 41380500 19.4598 -21.7399 -43.5988 -22.2119 -18.8578 -3.18331 -42.669 -2.44927 -1.75632 TIMING: 41380500 CPU: 24963.9, 0.00930703/step Wall: 24963.9, 0.00930703/step, 22.2839 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41380500 1958.2254 10571.7476 6936.6043 86.0017 -81645.4200 791.5661 0.0000 0.0000 24435.8212 -36865.4537 310.5336 -61301.2749 -36691.3744 310.0308 -46.7091 -30.2852 349825.2925 -0.3487 -0.3848 PRESSURE: 41381000 -2.63441 109.451 -25.1517 109.451 -375.719 -210.716 -25.1517 -210.716 -509.148 GPRESSURE: 41381000 10.1406 266.424 60.7621 244.412 -421.584 -226.925 -128.888 -258.11 -400.67 PRESSAVG: 41381000 -37.8069 -1.37882 -7.64912 -1.37882 -4.2675 -28.235 -7.64912 -28.235 -8.03827 GPRESSAVG: 41381000 -38.1607 2.00748 -7.30997 -0.258518 -4.74986 -27.3384 -6.89709 -27.0376 -6.69637 TIMING: 41381000 CPU: 24968.5, 0.00924662/step Wall: 24968.5, 0.00924662/step, 22.138 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41381000 1998.6326 10399.3912 6899.3963 80.4509 -81614.6357 803.6954 0.0000 0.0000 24496.7073 -36936.3619 311.3073 -61433.0692 -36756.9335 311.0909 -295.8337 -270.7045 350015.6829 -16.7042 -16.5356 PRESSURE: 41381500 279.118 -156.824 56.6163 -156.824 1104.05 14.5398 56.6163 14.5398 740.994 GPRESSURE: 41381500 295.138 -117.718 -71.8112 -150.084 1031.37 -152.358 -12.5834 104.765 857.167 PRESSAVG: 41381500 3.46914 10.4018 -93.3864 10.4018 30.1367 -18.7667 -93.3864 -18.7667 -5.7824 GPRESSAVG: 41381500 4.28198 9.40761 -94.2408 10.5767 30.7275 -16.3731 -89.933 -19.3449 -7.27504 TIMING: 41381500 CPU: 24973.1, 0.00921063/step Wall: 24973.1, 0.00921063/step, 22.0505 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41381500 1893.0945 10395.9783 6868.6960 98.3574 -81406.3380 706.4539 0.0000 0.0000 24505.0775 -36938.6804 311.4137 -61443.7579 -36753.7880 310.6454 708.0525 727.8918 349985.2533 9.2745 9.2448 LDB: ============= START OF LOAD BALANCING ============== 24977.5 LDB: ============== END OF LOAD BALANCING =============== 24977.5 LDB: =============== DONE WITH MIGRATION ================ 24977.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24977.8 LDB: Largest compute 1084 load 0.044036 is 13.4% of average load 0.329809 LDB: Average compute 0.011255 is 3.4% of average load 0.329809 LDB: TIME 24977.8 LOAD: AVG 0.329809 MAX 0.353289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24977.8 LOAD: AVG 0.329809 MAX 0.353289 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24977.8 LOAD: AVG 0.329809 MAX 0.347733 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24977.8 LDB: =============== DONE WITH MIGRATION ================ 24977.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41382000 274.367 -18.9686 -91.9285 -18.9686 -351.068 -14.5652 -91.9285 -14.5652 122.737 GPRESSURE: 41382000 320.17 -137.048 -192.019 9.08976 -489.696 -17.675 -128.58 145.753 239.642 PRESSAVG: 41382000 -19.0566 58.7665 -14.0396 58.7665 -17.2948 21.8188 -14.0396 21.8188 -5.43515 GPRESSAVG: 41382000 -18.2955 59.373 -12.583 60.4446 -17.3444 22.6934 -15.3822 23.5312 -6.64423 TIMING: 41382000 CPU: 24977.8, 0.00932054/step Wall: 24977.8, 0.00932054/step, 22.3123 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41382000 1896.4275 10511.7056 6864.1763 85.8281 -81317.3715 659.7347 0.0000 0.0000 24419.4502 -36880.0492 310.3256 -61299.4994 -36708.4378 310.5713 15.3453 23.3721 351201.1691 -13.9288 -14.0947 PRESSURE: 41382500 -451.796 -25.4908 88.1102 -25.4908 182.976 131.772 88.1102 131.772 433.369 GPRESSURE: 41382500 -359.652 -26.1746 110.579 -62.5037 184.314 34.0644 185.759 77.8209 435.264 PRESSAVG: 41382500 26.883 -8.9008 -39.2607 -8.9008 -32.4615 25.7425 -39.2607 25.7425 -4.16253 GPRESSAVG: 41382500 26.0239 -7.69982 -38.0304 -9.29572 -33.1974 24.545 -37.0634 28.8743 -3.87671 TIMING: 41382500 CPU: 24982.5, 0.00931436/step Wall: 24982.5, 0.00931436/step, 22.2962 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41382500 1906.3402 10451.3662 6906.4231 86.2916 -81074.2152 530.9009 0.0000 0.0000 24573.3494 -36619.5439 312.2813 -61192.8933 -36442.3778 310.9160 54.8495 86.6422 349459.4675 -3.2470 -3.6834 PRESSURE: 41383000 -230.544 189.936 119.763 189.936 -496.033 124.548 119.763 124.548 -556.487 GPRESSURE: 41383000 -206.426 228.287 264.016 40.2642 -509.727 52.2289 183.004 39.0496 -509.888 PRESSAVG: 41383000 30.983 47.4639 -0.49767 47.4639 -33.1471 17.0871 -0.49767 17.0871 2.83685 GPRESSAVG: 41383000 30.1227 46.651 -1.17603 47.7501 -32.6274 18.3312 -1.50079 15.1347 2.581 TIMING: 41383000 CPU: 24987.2, 0.00941113/step Wall: 24987.2, 0.00941113/step, 22.5266 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41383000 1920.5801 10382.6274 6871.6525 85.4136 -81362.4963 596.7846 0.0000 0.0000 24658.0221 -36847.4160 313.3574 -61505.4381 -36673.8488 312.2446 -427.6877 -408.6802 349856.1405 0.2242 0.0255 LDB: ============= START OF LOAD BALANCING ============== 24992.4 LDB: ============== END OF LOAD BALANCING =============== 24992.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24992.4 LDB: ============= START OF LOAD BALANCING ============== 24992.8 LDB: Largest compute 1084 load 0.046616 is 14.2% of average load 0.329201 LDB: Average compute 0.011269 is 3.4% of average load 0.329201 LDB: TIME 24992.8 LOAD: AVG 0.329201 MAX 0.354465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 24992.8 LOAD: AVG 0.329201 MAX 0.354465 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 24992.8 LOAD: AVG 0.329201 MAX 0.346891 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 24992.8 LDB: =============== DONE WITH MIGRATION ================ 24992.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41383500 545.529 -29.2101 -209.027 -29.2101 568.542 -41.9431 -209.027 -41.9431 -429.638 GPRESSURE: 41383500 667.456 -43.1801 -219.073 21.9152 557.666 30.1607 -287.069 -214.214 -401.296 PRESSAVG: 41383500 43.4634 -8.03871 24.4876 -8.03871 -31.5559 -38.3097 24.4876 -38.3097 -16.5166 GPRESSAVG: 41383500 44.0352 -7.71838 23.3957 -6.6465 -32.43 -38.3031 24.0319 -38.3471 -17.0327 TIMING: 41383500 CPU: 24991.9, 0.00938607/step Wall: 24991.9, 0.00938607/step, 22.4653 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41383500 1880.9777 10347.9954 6850.0438 89.8366 -81178.1583 696.8239 0.0000 0.0000 24531.4674 -36781.0135 311.7491 -61312.4809 -36602.7927 311.1585 228.1441 274.6087 351209.3708 -1.5364 -1.8092 PRESSURE: 41384000 -83.1758 -155.329 40.7985 -155.329 119.963 -140.599 40.7985 -140.599 182.359 GPRESSURE: 41384000 -47.357 -233.623 105.007 89.3264 189.424 -159.931 239.563 -264.501 169.455 PRESSAVG: 41384000 -40.2573 -0.529187 -72.5076 -0.529187 57.9212 -40.7889 -72.5076 -40.7889 7.64745 GPRESSAVG: 41384000 -41.5968 0.402466 -72.5173 -0.529168 57.8143 -40.9332 -73.9235 -40.2601 8.57901 TIMING: 41384000 CPU: 24996.5, 0.00929097/step Wall: 24996.5, 0.00929097/step, 22.2364 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41384000 1905.4254 10455.9494 6858.5390 87.0600 -81017.5667 676.1490 0.0000 0.0000 24220.7642 -36813.6798 307.8006 -61034.4441 -36646.0115 311.0565 73.0487 103.8407 351097.2076 8.4371 8.2655 PRESSURE: 41384500 53.6694 -370.058 0.38955 -370.058 -25.1106 -74.5099 0.389551 -74.5099 -336.73 GPRESSURE: 41384500 58.4272 -491.471 77.8119 -432.689 63.2942 -116.268 -117.518 -8.24574 -372.273 PRESSAVG: 41384500 3.87498 -18.0016 -30.4578 -18.0016 -54.591 -19.6779 -30.4578 -19.6779 13.664 GPRESSAVG: 41384500 4.3589 -18.5656 -29.8557 -18.4663 -55.2807 -18.2738 -28.6635 -20.4114 12.6708 TIMING: 41384500 CPU: 25001.2, 0.00929233/step Wall: 25001.2, 0.00929233/step, 22.2384 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41384500 1912.1296 10526.4458 6818.0203 85.7048 -81286.5927 657.8271 0.0000 0.0000 24455.1611 -36831.3039 310.7794 -61286.4650 -36658.5353 310.9031 -102.7238 -83.5173 350050.6254 -12.3507 -12.7503 LDB: ============= START OF LOAD BALANCING ============== 25007.3 LDB: ============== END OF LOAD BALANCING =============== 25007.3 LDB: =============== DONE WITH MIGRATION ================ 25007.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25007.7 LDB: Largest compute 1084 load 0.045325 is 13.8% of average load 0.328156 LDB: Average compute 0.011211 is 3.4% of average load 0.328156 LDB: TIME 25007.7 LOAD: AVG 0.328156 MAX 0.351777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25007.7 LOAD: AVG 0.328156 MAX 0.351777 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25007.7 LOAD: AVG 0.328156 MAX 0.345877 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25007.7 LDB: =============== DONE WITH MIGRATION ================ 25007.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41385000 WRITING COORDINATES TO RESTART FILE AT STEP 41385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41385000 -788.867 6.43984 156.142 6.43984 -270.362 -143.692 156.142 -143.692 -116.135 GPRESSURE: 41385000 -733.757 -102.483 440.363 -62.9473 -293.601 -103.626 -107.96 98.681 -136.378 PRESSAVG: 41385000 -12.0879 -17.2222 -44.3213 -17.2222 48.8786 39.8801 -44.3213 39.8801 3.499 GPRESSAVG: 41385000 -11.5395 -17.2395 -45.0057 -14.3809 49.2824 39.1948 -44.2191 41.4675 4.78367 TIMING: 41385000 CPU: 25005.8, 0.00932526/step Wall: 25005.8, 0.00932526/step, 22.3159 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41385000 1937.6983 10466.0894 6923.4499 88.7776 -81149.1798 442.1788 0.0000 0.0000 24325.8532 -36965.1325 309.1361 -61290.9858 -36791.8240 310.8122 -391.7882 -387.9119 350938.8231 13.4299 14.1755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41385000 PRESSURE: 41385500 -972.159 239.892 79.3202 239.892 -12.2615 92.6083 79.3202 92.6083 -830.668 GPRESSURE: 41385500 -915.688 17.3347 107.144 211.955 12.2822 54.1853 -102.976 125.259 -807.094 PRESSAVG: 41385500 -3.80498 10.7886 -33.1679 10.7886 -10.1676 -41.5222 -33.1679 -41.5222 -36.8083 GPRESSAVG: 41385500 -1.82094 10.8591 -32.7782 10.6045 -10.0338 -40.7556 -33.5841 -43.5111 -37.4172 TIMING: 41385500 CPU: 25010.5, 0.00927115/step Wall: 25010.5, 0.00927115/step, 22.1851 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41385500 1951.0428 10407.1459 6854.1297 95.4829 -81328.8093 461.8455 0.0000 0.0000 24186.1732 -37372.9893 307.3610 -61559.1625 -37194.6622 309.7911 -605.0293 -570.1667 351577.4194 -16.9270 -16.4240 PRESSURE: 41386000 -104.978 -59.9656 133.911 -59.9656 3.88873 -96.1653 133.911 -96.1653 973.853 GPRESSURE: 41386000 48.9063 4.402 -24.3481 -231.584 132.967 -25.3283 147.024 -172.524 783.682 PRESSAVG: 41386000 30.7266 -37.2997 -7.20549 -37.2997 -47.4355 24.983 -7.20549 24.983 22.3068 GPRESSAVG: 41386000 30.7187 -33.9546 -8.22969 -40.3048 -46.3259 24.9247 -6.06161 24.9637 21.2449 TIMING: 41386000 CPU: 25015.1, 0.00929154/step Wall: 25015.1, 0.00929154/step, 22.2326 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41386000 1945.1597 10367.9977 6948.2607 82.7762 -81414.7613 692.4061 0.0000 0.0000 24450.8466 -36927.3143 310.7245 -61378.1609 -36753.4098 309.5126 290.9215 321.8517 350032.3821 1.8660 1.8793 PRESSURE: 41386500 -370.499 -249.254 105.979 -249.254 67.0148 66.5041 105.979 66.5041 86.3776 GPRESSURE: 41386500 -461.72 -185.435 -76.7314 -266.763 117.919 208.774 183.428 51.5382 121.47 PRESSAVG: 41386500 7.01995 -8.97453 19.6159 -8.97453 15.7858 -26.1212 19.6159 -26.1212 3.30164 GPRESSAVG: 41386500 8.84057 -10.2943 19.3941 -8.37361 14.0175 -25.3111 18.1881 -26.28 1.27009 TIMING: 41386500 CPU: 25019.8, 0.00931192/step Wall: 25019.8, 0.00931192/step, 22.2801 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41386500 1908.3942 10454.1619 6784.7701 77.8797 -81063.0717 390.4467 0.0000 0.0000 24439.9143 -37007.5048 310.5856 -61447.4191 -36834.6216 311.3266 -72.3689 -74.1103 350178.6335 8.7025 8.0427 LDB: ============= START OF LOAD BALANCING ============== 25022.2 LDB: ============== END OF LOAD BALANCING =============== 25022.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25022.2 LDB: ============= START OF LOAD BALANCING ============== 25022.6 LDB: Largest compute 1184 load 0.040981 is 12.4% of average load 0.329343 LDB: Average compute 0.011251 is 3.4% of average load 0.329343 LDB: TIME 25022.6 LOAD: AVG 0.329343 MAX 0.35399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25022.6 LOAD: AVG 0.329343 MAX 0.35399 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25022.6 LOAD: AVG 0.329343 MAX 0.347219 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25022.6 LDB: =============== DONE WITH MIGRATION ================ 25022.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41387000 284.319 21.6882 295.3 21.6882 328.729 329.09 295.3 329.09 -576.945 GPRESSURE: 41387000 236.522 37.4016 237.971 -67.9801 434.129 133.111 181.153 140.871 -542.883 PRESSAVG: 41387000 12.8106 8.96662 11.7096 8.96662 -16.3452 -7.32366 11.7096 -7.32366 -17.7351 GPRESSAVG: 41387000 10.647 7.9873 12.3653 10.8079 -15.3185 -7.22735 13.1292 -5.84048 -15.32 TIMING: 41387000 CPU: 25024.4, 0.00929183/step Wall: 25024.4, 0.00929183/step, 22.2307 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41387000 1981.0858 10411.3000 6827.3885 98.1696 -81766.6569 958.9292 0.0000 0.0000 24450.4969 -37039.2869 310.7201 -61489.7837 -36853.7335 310.1518 12.0347 42.5893 349835.3284 -7.0899 -6.6638 PRESSURE: 41387500 -223.297 214.794 157.916 214.794 -341.529 173.831 157.916 173.831 11.4847 GPRESSURE: 41387500 -141.15 157.734 240.836 390.001 -359.92 44.5891 73.7143 88.0005 -36.602 PRESSAVG: 41387500 28.8437 39.9069 34.0591 39.9069 20.4574 -9.1219 34.0591 -9.1219 15.7136 GPRESSAVG: 41387500 28.2978 41.2212 33.0422 39.4861 20.5117 -8.57506 32.9304 -10.3965 16.2096 TIMING: 41387500 CPU: 25029, 0.0092687/step Wall: 25029, 0.0092687/step, 22.1741 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41387500 1896.2460 10501.0010 6891.4306 85.9224 -81680.0347 811.8341 0.0000 0.0000 24352.8151 -37140.7855 309.4787 -61493.6006 -36959.7349 310.4700 -184.4468 -179.2241 350450.3451 21.6715 21.6730 PRESSURE: 41388000 610.394 334.778 -76.2667 334.778 -228.926 168.801 -76.2667 168.801 213.984 GPRESSURE: 41388000 604.636 274.543 -106.001 271.832 -136.58 205.636 -72.2962 111.967 201.467 PRESSAVG: 41388000 12.759 53.869 -9.92025 53.869 -43.8385 0.860843 -9.92025 0.860843 0.00247997 GPRESSAVG: 41388000 12.9498 52.412 -10.583 54.1872 -44.1795 0.703941 -9.81953 3.3522 0.0350961 TIMING: 41388000 CPU: 25033.7, 0.009292/step Wall: 25033.7, 0.009292/step, 22.2285 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41388000 1887.0874 10489.3941 6897.1815 84.3631 -81588.4306 671.1532 0.0000 0.0000 24479.3703 -37079.8809 311.0870 -61559.2512 -36901.9495 310.8496 198.4841 223.1742 349393.3387 -10.3590 -10.3982 LDB: ============= START OF LOAD BALANCING ============== 25037.1 LDB: ============== END OF LOAD BALANCING =============== 25037.1 LDB: =============== DONE WITH MIGRATION ================ 25037.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25037.5 LDB: Largest compute 1084 load 0.042360 is 12.9% of average load 0.328957 LDB: Average compute 0.011238 is 3.4% of average load 0.328957 LDB: TIME 25037.5 LOAD: AVG 0.328957 MAX 0.360409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25037.5 LOAD: AVG 0.328957 MAX 0.360409 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25037.5 LOAD: AVG 0.328957 MAX 0.346423 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25037.5 LDB: =============== DONE WITH MIGRATION ================ 25037.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41388500 -0.360346 -134.35 -131.265 -134.35 18.9011 -164.18 -131.265 -164.18 -151.813 GPRESSURE: 41388500 118.889 -28.0072 -212.616 -154.118 -5.90138 -255.676 -40.9279 -119.954 -189.011 PRESSAVG: 41388500 100.115 21.2635 -51.2269 21.2635 -39.1911 28.8624 -51.2269 28.8624 8.92386 GPRESSAVG: 41388500 99.0263 20.6792 -50.9187 20.6292 -39.3758 29.0467 -49.9229 28.7959 9.22819 TIMING: 41388500 CPU: 25038.3, 0.00930823/step Wall: 25038.3, 0.00930823/step, 22.2661 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41388500 1929.1859 10458.3328 6960.1226 91.4178 -81453.9488 568.7071 0.0000 0.0000 24180.2615 -37265.9211 307.2859 -61446.1826 -37087.8916 309.0536 -44.4241 -25.3413 349675.5619 23.2827 22.9596 PRESSURE: 41389000 -90.2817 -207.801 108.98 -207.801 -666.457 -8.03406 108.98 -8.03406 -766.453 GPRESSURE: 41389000 -108.509 -245.945 73.2732 -55.3839 -596.615 -6.76244 49.4666 -69.8112 -742.5 PRESSAVG: 41389000 70.5658 -36.9791 -11.1543 -36.9791 -75.196 47.374 -11.1543 47.374 6.05392 GPRESSAVG: 41389000 69.3188 -35.4289 -11.1616 -37.5917 -74.9792 47.048 -12.3262 46.36 6.1126 TIMING: 41389000 CPU: 25043, 0.00924199/step Wall: 25043, 0.00924199/step, 22.1063 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41389000 1886.4168 10452.5044 6888.4248 83.9110 -81174.3911 371.2078 0.0000 0.0000 24387.9261 -37104.0002 309.9249 -61491.9263 -36927.3336 308.6205 -507.7307 -482.5412 351211.4191 0.4746 0.1508 PRESSURE: 41389500 -336.74 48.1519 -13.4872 48.1519 -246.221 72.1239 -13.4872 72.1239 -398.643 GPRESSURE: 41389500 -346.557 97.7457 -118.503 20.2801 -265.554 56.8557 1.29154 70.4407 -302.913 PRESSAVG: 41389500 9.3553 -18.0286 27.4321 -18.0286 -24.6344 4.86412 27.4321 4.86412 -19.9556 GPRESSAVG: 41389500 9.23841 -18.8273 27.6827 -16.8547 -26.1714 4.82889 25.5102 5.32994 -19.9751 TIMING: 41389500 CPU: 25047.6, 0.00924618/step Wall: 25047.6, 0.00924618/step, 22.1151 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41389500 1887.9824 10372.4521 6913.9744 89.3567 -81262.9676 477.2249 0.0000 0.0000 24605.2629 -36916.7142 312.6869 -61521.9771 -36738.9090 310.8058 -327.2011 -305.0079 350505.4572 -11.7449 -12.3027 LDB: ============= START OF LOAD BALANCING ============== 25051.9 LDB: ============== END OF LOAD BALANCING =============== 25051.9 LDB: =============== DONE WITH MIGRATION ================ 25051.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25052.3 LDB: Largest compute 1084 load 0.043873 is 13.3% of average load 0.328710 LDB: Average compute 0.011194 is 3.4% of average load 0.328710 LDB: TIME 25052.3 LOAD: AVG 0.32871 MAX 0.356231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25052.3 LOAD: AVG 0.32871 MAX 0.356231 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25052.3 LOAD: AVG 0.32871 MAX 0.345629 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25052.3 LDB: =============== DONE WITH MIGRATION ================ 25052.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41390000 WRITING COORDINATES TO RESTART FILE AT STEP 41390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41390000 557.821 50.5282 100.438 50.5282 514.772 -220.389 100.438 -220.389 758.332 GPRESSURE: 41390000 622.578 38.8318 28.7553 52.547 547.822 -146.023 118.081 -34.6433 740.388 PRESSAVG: 41390000 -12.4713 15.7998 54.7951 15.7998 46.8673 7.26783 54.7951 7.26783 -5.60145 GPRESSAVG: 41390000 -11.8101 15.01 53.0166 14.9508 46.3851 7.10305 56.4723 9.79253 -6.30526 TIMING: 41390000 CPU: 25052.2, 0.00931305/step Wall: 25052.2, 0.00931305/step, 22.2737 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41390000 1891.6017 10473.1726 6901.2186 82.9701 -81699.1301 949.1937 0.0000 0.0000 24565.9856 -36834.9878 312.1877 -61400.9734 -36659.3158 311.6057 610.3082 636.9293 349080.6763 9.5982 9.4232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41390000 PRESSURE: 41390500 57.7439 28.9175 107.885 28.9175 41.0895 -327.1 107.885 -327.1 -412.091 GPRESSURE: 41390500 78.8579 41.2897 86.0267 58.2519 96.3126 -388.115 4.23926 -292.96 -397.779 PRESSAVG: 41390500 -41.8254 6.16886 -6.22763 6.16886 74.0476 24.1691 -6.22762 24.1691 14.1223 GPRESSAVG: 41390500 -43.0406 6.20483 -6.58838 4.74091 73.1014 22.6298 -5.15513 21.9824 13.3735 TIMING: 41390500 CPU: 25056.9, 0.00925327/step Wall: 25056.9, 0.00925327/step, 22.1295 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41390500 1964.9757 10466.3976 6890.7873 95.5596 -81159.1163 605.1336 0.0000 0.0000 24551.6926 -36584.5698 312.0061 -61136.2624 -36410.4281 311.8320 -104.4191 -74.2028 350717.7078 15.4482 14.4781 PRESSURE: 41391000 -290.636 -118.653 -385.649 -118.653 -568.438 -304.924 -385.649 -304.924 88.3264 GPRESSURE: 41391000 -148.348 9.05976 -366.806 -104.391 -571.2 -412.747 -332.727 -234.555 84.3941 PRESSAVG: 41391000 -13.171 26.2953 -14.297 26.2953 34.6412 -48.9338 -14.297 -48.9338 -10.9387 GPRESSAVG: 41391000 -14.2854 26.9529 -11.3285 24.8059 34.6183 -48.2156 -13.093 -50.6624 -10.0858 TIMING: 41391000 CPU: 25061.5, 0.00922901/step Wall: 25061.5, 0.00922901/step, 22.0702 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41391000 1939.9614 10531.6659 6840.3980 90.4547 -81244.9469 656.2591 0.0000 0.0000 24437.4870 -36748.7207 310.5548 -61186.2078 -36578.9235 311.5059 -256.9159 -211.7180 353031.3965 3.5105 3.4157 LDB: ============= START OF LOAD BALANCING ============== 25066.7 LDB: ============== END OF LOAD BALANCING =============== 25066.7 LDB: =============== DONE WITH MIGRATION ================ 25066.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25067.1 LDB: Largest compute 1084 load 0.040691 is 12.4% of average load 0.327934 LDB: Average compute 0.011168 is 3.4% of average load 0.327934 LDB: TIME 25067.1 LOAD: AVG 0.327934 MAX 0.365486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25067.1 LOAD: AVG 0.327934 MAX 0.365486 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25067.1 LOAD: AVG 0.327934 MAX 0.345696 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25067.1 LDB: =============== DONE WITH MIGRATION ================ 25067.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41391500 -253.881 -45.9757 -167.6 -45.9757 175.788 644.414 -167.6 644.414 209.216 GPRESSURE: 41391500 -204.017 48.7645 -97.6872 -257.978 187.208 646.21 -89.5663 458.255 238.305 PRESSAVG: 41391500 10.5301 22.8707 60.9427 22.8707 -38.8749 -46.7204 60.9427 -46.7204 -25.3817 GPRESSAVG: 41391500 10.123 22.2818 59.3464 22.5211 -41.0242 -46.4962 59.2871 -45.5606 -24.8907 TIMING: 41391500 CPU: 25066.1, 0.0092663/step Wall: 25066.1, 0.0092663/step, 22.158 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41391500 1905.8812 10472.6774 6887.8226 86.0131 -81545.5429 959.8537 0.0000 0.0000 24472.7945 -36760.5004 311.0035 -61233.2948 -36599.6738 310.0253 43.7077 73.8320 351098.5128 -17.9088 -18.5973 PRESSURE: 41392000 208.967 258.379 -32.8892 258.379 101.77 327.263 -32.8892 327.263 55.9424 GPRESSURE: 41392000 316.702 201.888 85.6073 340.264 63.5567 239.028 -66.0583 298.93 96.4851 PRESSAVG: 41392000 -28.3251 5.31141 -6.70072 5.31141 10.5419 3.7666 -6.70072 3.7666 -1.34889 GPRESSAVG: 41392000 -26.5464 4.0273 -3.80729 3.5791 11.1613 3.42898 -6.39104 4.28285 -1.9816 TIMING: 41392000 CPU: 25070.7, 0.00926031/step Wall: 25070.7, 0.00926031/step, 22.1424 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41392000 1925.7061 10425.7953 6886.7590 100.5793 -81297.8594 589.7837 0.0000 0.0000 24410.0515 -36959.1846 310.2061 -61369.2361 -36781.2241 310.8788 122.2264 158.9146 350970.6135 -6.3774 -5.7889 PRESSURE: 41392500 241.911 148.857 49.7062 148.857 -305.672 317.78 49.7062 317.78 -152.927 GPRESSURE: 41392500 129.419 202.969 59.6999 145.128 -313.02 383.39 144.62 58.6973 -18.2437 PRESSAVG: 41392500 9.88262 -18.8405 -23.9045 -18.8405 -3.62236 -59.5037 -23.9045 -59.5037 24.7504 GPRESSAVG: 41392500 9.34788 -19.0784 -24.3859 -19.3396 -2.01661 -59.7232 -23.1457 -61.5592 25.3914 TIMING: 41392500 CPU: 25075.4, 0.00930297/step Wall: 25075.4, 0.00930297/step, 22.2431 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41392500 1943.7125 10544.7855 6841.1652 83.2667 -81360.7101 620.4074 0.0000 0.0000 24409.4250 -36917.9478 310.1981 -61327.3729 -36745.8913 310.7637 -72.2292 -67.2816 350148.1933 10.3369 10.9076 LDB: ============= START OF LOAD BALANCING ============== 25081.6 LDB: ============== END OF LOAD BALANCING =============== 25081.6 LDB: =============== DONE WITH MIGRATION ================ 25081.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25081.9 LDB: Largest compute 732 load 0.043304 is 13.2% of average load 0.327377 LDB: Average compute 0.011191 is 3.4% of average load 0.327377 LDB: TIME 25081.9 LOAD: AVG 0.327377 MAX 0.351098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25081.9 LOAD: AVG 0.327377 MAX 0.351098 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25081.9 LOAD: AVG 0.327377 MAX 0.344967 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25081.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25082 PRESSURE: 41393000 -73.9608 -163.871 -277.203 -163.871 391.958 50.9383 -277.203 50.9383 -423.079 GPRESSURE: 41393000 69.0948 -223.533 -246.884 -144.08 310.915 156.128 -110.633 -24.9755 -478.038 PRESSAVG: 41393000 20.2166 20.8268 20.0836 20.8268 2.08975 -29.2577 20.0836 -29.2577 -8.86251 GPRESSAVG: 41393000 20.9624 21.2694 21.4794 19.5384 0.790631 -28.3953 19.635 -30.0805 -8.89982 TIMING: 41393000 CPU: 25080, 0.00930859/step Wall: 25080, 0.00930859/step, 22.2553 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41393000 1875.9349 10382.2821 6886.7612 90.5520 -81550.7826 671.4110 0.0000 0.0000 24528.6861 -37115.1552 311.7137 -61643.8413 -36931.0371 310.0129 -35.0271 -32.6760 351650.5498 4.4813 4.2844 PRESSURE: 41393500 407.583 101.739 -5.70151 101.739 -66.2477 233.834 -5.70151 233.834 -212.052 GPRESSURE: 41393500 458.146 48.4318 -57.3181 49.0439 -10.3818 -40.9726 -82.5113 249.698 -205.574 PRESSAVG: 41393500 20.0175 33.5816 70.987 33.5816 -0.555015 -38.4768 70.987 -38.4768 -0.00205818 GPRESSAVG: 41393500 20.1041 32.7757 72.8044 32.6341 0.689016 -39.7099 70.3315 -37.2297 0.64816 TIMING: 41393500 CPU: 25084.7, 0.00921959/step Wall: 25084.7, 0.00921959/step, 22.0412 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41393500 1865.4569 10361.2701 6882.5189 82.5715 -81591.7601 789.8450 0.0000 0.0000 24451.7559 -37158.3418 310.7361 -61610.0977 -36974.3959 309.5713 43.0946 80.7301 350944.8837 6.4868 7.1471 PRESSURE: 41394000 -269.961 148.476 53.6541 148.476 308.693 114.585 53.6541 114.585 265.839 GPRESSURE: 41394000 -174.074 429.684 181.966 28.8035 246.032 33.8126 148.334 371.02 306.833 PRESSAVG: 41394000 27.9057 52.2322 74.1336 52.2322 -76.1592 33.4005 74.1336 33.4005 17.5137 GPRESSAVG: 41394000 28.4381 51.1396 73.6375 52.3654 -78.0452 32.9232 73.6028 33.6475 19.1205 TIMING: 41394000 CPU: 25089.3, 0.00926936/step Wall: 25089.3, 0.00926936/step, 22.1589 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41394000 1927.3369 10390.7616 6919.7467 92.2368 -81431.8994 694.9643 0.0000 0.0000 24450.1832 -36956.6699 310.7161 -61406.8531 -36785.1230 309.7656 101.5235 126.2637 350932.2789 -10.2466 -10.1622 PRESSURE: 41394500 -102.693 -247.013 40.7219 -247.013 -342.871 -69.7419 40.7219 -69.7419 -589.28 GPRESSURE: 41394500 -165.965 88.5406 -0.056631 -305.052 -292.131 -241.744 -9.77406 187.368 -534.619 PRESSAVG: 41394500 30.9348 -16.3144 50.7355 -16.3144 -17.0574 -37.1215 50.7355 -37.1215 -6.52496 GPRESSAVG: 41394500 28.2975 -16.9753 50.155 -16.0788 -17.3248 -40.4917 50.0839 -37.7516 -7.35373 TIMING: 41394500 CPU: 25094, 0.00931726/step Wall: 25094, 0.00931726/step, 22.2721 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41394500 1914.2055 10353.0927 6787.6537 82.2046 -81378.7647 706.0688 0.0000 0.0000 24487.8416 -37047.6978 311.1947 -61535.5395 -36865.5965 310.2813 -344.9482 -330.9048 351596.1599 2.4508 1.2063 LDB: ============= START OF LOAD BALANCING ============== 25096.4 LDB: ============== END OF LOAD BALANCING =============== 25096.4 LDB: =============== DONE WITH MIGRATION ================ 25096.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25096.8 LDB: Largest compute 3020 load 0.040475 is 12.3% of average load 0.328057 LDB: Average compute 0.011197 is 3.4% of average load 0.328057 LDB: TIME 25096.8 LOAD: AVG 0.328057 MAX 0.353504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25096.8 LOAD: AVG 0.328057 MAX 0.353504 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25096.8 LOAD: AVG 0.328057 MAX 0.345767 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25096.8 LDB: =============== DONE WITH MIGRATION ================ 25096.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41395000 -200.467 40.0993 30.7254 40.0993 2.69084 -107.274 30.7254 -107.274 -440.133 GPRESSURE: 41395000 -188.786 118.367 32.1004 83.5904 -14.5772 -47.8583 86.719 -52.4641 -407.988 PRESSAVG: 41395000 41.1741 -41.1175 35.1059 -41.1175 -3.15044 49.3389 35.1059 49.3389 6.76047 GPRESSAVG: 41395000 41.9947 -40.0406 33.341 -40.4398 -3.31105 49.2221 35.1851 49.1307 7.2994 TIMING: 41395000 CPU: 25098.6, 0.00933618/step Wall: 25098.6, 0.00933618/step, 22.3161 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41395000 1902.2248 10260.6255 6908.8226 98.0718 -81065.8988 521.7970 0.0000 0.0000 24347.8146 -37026.5425 309.4152 -61374.3571 -36849.0065 309.6620 -212.6364 -203.7837 351373.6120 14.9280 15.3277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41395000 WRITING COORDINATES TO DCD FILE AT STEP 41395000 WRITING COORDINATES TO RESTART FILE AT STEP 41395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41395500 -172.863 -25.2959 148.885 -25.2959 196.233 -119.094 148.885 -119.094 32.7183 GPRESSURE: 41395500 -132.959 -276.866 72.543 58.6406 200.768 -128.016 142.191 -56.7264 2.25806 PRESSAVG: 41395500 -30.8892 -51.9343 -13.4773 -51.9343 -6.52769 58.2909 -13.4773 58.2909 -6.90795 GPRESSAVG: 41395500 -29.7031 -53.7859 -14.6191 -52.3416 -7.00231 56.5092 -12.5514 58.686 -7.73042 TIMING: 41395500 CPU: 25103.3, 0.00933157/step Wall: 25103.3, 0.00933157/step, 22.3037 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41395500 1893.8367 10442.9779 6859.9577 89.4380 -81151.2813 529.2276 0.0000 0.0000 24263.5663 -37072.2772 308.3446 -61335.8435 -36894.7436 309.7248 18.6959 23.3556 351504.5865 -14.7750 -14.8119 PRESSURE: 41396000 213.547 544.233 383.296 544.233 -155.812 67.6814 383.296 67.6814 -73.7888 GPRESSURE: 41396000 222.828 482.561 473.661 725.978 -135.832 111.294 338.715 67.0949 -15.2687 PRESSAVG: 41396000 34.1581 -23.2271 -8.64999 -23.2271 -55.5102 -96.3633 -8.64999 -96.3633 9.40904 GPRESSAVG: 41396000 33.7387 -21.9119 -7.57881 -25.7634 -54.8933 -94.5511 -9.42574 -95.7332 9.63777 TIMING: 41396000 CPU: 25107.9, 0.0092308/step Wall: 25107.9, 0.0092308/step, 22.0616 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41396000 1878.8171 10468.0648 6875.2670 81.5567 -81299.1110 611.6309 0.0000 0.0000 24393.5166 -36990.2579 309.9960 -61383.7745 -36809.6798 309.8431 -5.3512 23.9093 352994.7476 -3.9810 -3.8389 LDB: ============= START OF LOAD BALANCING ============== 25111.3 LDB: ============== END OF LOAD BALANCING =============== 25111.3 LDB: =============== DONE WITH MIGRATION ================ 25111.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25111.7 LDB: Largest compute 1084 load 0.043442 is 13.2% of average load 0.328135 LDB: Average compute 0.011206 is 3.4% of average load 0.328135 LDB: TIME 25111.7 LOAD: AVG 0.328135 MAX 0.350158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25111.7 LOAD: AVG 0.328135 MAX 0.350158 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25111.7 LOAD: AVG 0.328135 MAX 0.345903 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25111.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25111.7 PRESSURE: 41396500 472.469 -7.3836 147.293 -7.3836 385.242 -311.944 147.293 -311.944 868.761 GPRESSURE: 41396500 432.165 165.274 162.347 -129.494 484.136 -316.942 55.0637 -350.816 938.961 PRESSAVG: 41396500 -13.6394 -28.0356 67.8427 -28.0356 -7.57134 -55.6609 67.8427 -55.6609 -3.28968 GPRESSAVG: 41396500 -17.0976 -27.1133 66.6725 -27.145 -7.96187 -55.2414 67.6372 -56.4574 -3.99147 TIMING: 41396500 CPU: 25112.5, 0.00928938/step Wall: 25112.5, 0.00928938/step, 22.2003 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41396500 1888.0477 10451.1299 6900.9028 91.6806 -81845.8843 1032.8496 0.0000 0.0000 24490.9244 -36990.3492 311.2339 -61481.2737 -36804.8580 310.1674 575.4909 618.4206 350157.1224 -8.1668 -9.6836 PRESSURE: 41397000 -18.6178 267.734 -238.3 267.734 346.295 -192.748 -238.3 -192.748 -118.689 GPRESSURE: 41397000 91.058 242.064 -196.653 464.084 262.873 -190.592 -264.327 -267.734 21.7372 PRESSAVG: 41397000 10.5112 16.3773 6.31553 16.3773 -34.5051 -3.43699 6.31553 -3.43699 -7.6115 GPRESSAVG: 41397000 10.8195 13.8445 6.80886 18.3377 -34.6673 -3.19613 5.96488 -4.88161 -7.68776 TIMING: 41397000 CPU: 25117.2, 0.00923067/step Wall: 25117.2, 0.00923067/step, 22.0587 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41397000 1901.6953 10371.1608 6869.3550 96.0935 -81646.2518 799.9806 0.0000 0.0000 24443.2543 -37164.7124 310.6281 -61607.9667 -36988.2738 310.5023 69.6627 125.2227 349620.9127 -10.5351 -10.5118 PRESSURE: 41397500 -107.572 540.561 -221.946 540.561 309.63 -172.835 -221.946 -172.835 -387.109 GPRESSURE: 41397500 89.7541 309.499 -268.119 591.94 183.044 -245.025 -193.527 -374.007 -389.918 PRESSAVG: 41397500 -80.5242 8.5111 34.8878 8.5111 51.9781 -64.8515 34.8878 -64.8515 -36.8352 GPRESSAVG: 41397500 -80.7771 7.12469 33.911 8.52189 51.5772 -65.9444 36.3437 -65.8957 -37.3157 TIMING: 41397500 CPU: 25121.8, 0.00931347/step Wall: 25121.8, 0.00931347/step, 22.2553 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41397500 1953.9127 10347.0243 6854.2217 86.3746 -81899.3004 974.3401 0.0000 0.0000 24538.1747 -37145.2522 311.8343 -61683.4269 -36970.6109 309.8030 -61.6834 -39.0400 350634.0706 -21.7938 -22.1719 LDB: ============= START OF LOAD BALANCING ============== 25126.1 LDB: ============== END OF LOAD BALANCING =============== 25126.1 LDB: =============== DONE WITH MIGRATION ================ 25126.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25126.5 LDB: Largest compute 1184 load 0.040461 is 12.3% of average load 0.328869 LDB: Average compute 0.011193 is 3.4% of average load 0.328869 LDB: TIME 25126.5 LOAD: AVG 0.328869 MAX 0.359637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25126.5 LOAD: AVG 0.328869 MAX 0.359637 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25126.5 LOAD: AVG 0.328869 MAX 0.345501 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25126.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25126.5 PRESSURE: 41398000 -32.6474 413.562 -145.002 413.562 254.796 -117.66 -145.002 -117.66 88.0744 GPRESSURE: 41398000 -166.058 380.349 -28.4098 230.229 328.635 -86.9117 -69.253 -6.84421 134.171 PRESSAVG: 41398000 13.7731 -13.1903 -6.26424 -13.1903 35.1818 -4.94856 -6.26424 -4.94856 9.69427 GPRESSAVG: 41398000 13.4955 -13.3182 -7.47142 -13.5785 34.183 -5.05956 -8.40549 -5.85226 12.189 TIMING: 41398000 CPU: 25126.5, 0.00927557/step Wall: 25126.5, 0.00927557/step, 22.1634 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41398000 1910.3868 10472.5216 6867.1935 81.0133 -81586.6787 854.0229 0.0000 0.0000 24551.4800 -36850.0607 312.0034 -61401.5407 -36666.3264 309.9672 103.4078 98.9162 350941.0897 19.5497 19.9558 PRESSURE: 41398500 -678.088 120.973 -68.679 120.973 -237.539 -257.084 -68.679 -257.084 244.428 GPRESSURE: 41398500 -597.993 84.4992 -180.915 -35.1777 -116.221 -234.559 -51.8621 -203.122 130.463 PRESSAVG: 41398500 -40.5572 -18.9321 -19.2136 -18.9321 47.7722 15.2644 -19.2136 15.2644 -17.6224 GPRESSAVG: 41398500 -40.2428 -17.6919 -20.8461 -19.5837 46.3542 14.0071 -16.973 14.291 -16.868 TIMING: 41398500 CPU: 25131.1, 0.00924892/step Wall: 25131.1, 0.00924892/step, 22.0985 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41398500 1909.5041 10366.1731 6834.6184 97.3782 -81269.6879 463.1123 0.0000 0.0000 24334.7396 -37264.1622 309.2490 -61598.9018 -37079.5512 310.2572 -223.7329 -194.5840 351678.7633 -3.4691 -3.5855 PRESSURE: 41399000 -364.099 283.946 -109.823 283.946 -159.525 -112.291 -109.823 -112.291 -234.255 GPRESSURE: 41399000 -415.314 234.285 -172.22 57.7183 -144.603 -178.96 -4.2257 -227.164 -198.663 PRESSAVG: 41399000 37.5802 13.2702 -65.1627 13.2702 -50.0205 -0.199818 -65.1627 -0.199818 62.6665 GPRESSAVG: 41399000 38.0733 11.2519 -63.917 14.6893 -50.016 -0.188739 -66.2828 2.46298 64.0097 TIMING: 41399000 CPU: 25135.7, 0.00926424/step Wall: 25135.7, 0.00926425/step, 22.1338 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41399000 1872.3618 10415.1069 6860.0441 85.1139 -81378.9960 552.8526 0.0000 0.0000 24464.0074 -37129.5093 310.8918 -61593.5167 -36951.5844 308.9152 -252.6263 -252.8601 349426.8329 16.7420 17.3557 LDB: ============= START OF LOAD BALANCING ============== 25140.9 LDB: ============== END OF LOAD BALANCING =============== 25140.9 LDB: =============== DONE WITH MIGRATION ================ 25141 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25141.3 LDB: Largest compute 1084 load 0.043385 is 13.2% of average load 0.328565 LDB: Average compute 0.011219 is 3.4% of average load 0.328565 LDB: TIME 25141.3 LOAD: AVG 0.328565 MAX 0.357362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25141.3 LOAD: AVG 0.328565 MAX 0.357362 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25141.3 LOAD: AVG 0.328565 MAX 0.346009 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25141.3 LDB: =============== DONE WITH MIGRATION ================ 25141.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41399500 278.287 95.1581 73.8119 95.1581 32.096 51.1035 73.8119 51.1035 -467.389 GPRESSURE: 41399500 232.044 66.5738 -0.58003 21.3465 104.113 -81.4475 70.1415 21.7371 -421.206 PRESSAVG: 41399500 37.2265 71.6332 24.9051 71.6332 8.17922 -75.5487 24.9051 -75.5487 9.66523 GPRESSAVG: 41399500 39.7664 73.0049 23.6205 69.0841 7.72825 -76.4973 24.7355 -75.5166 8.38223 TIMING: 41399500 CPU: 25140.4, 0.00928796/step Wall: 25140.4, 0.00928796/step, 22.1892 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41399500 1866.6785 10341.5460 6907.9181 94.9607 -81543.3487 615.8395 0.0000 0.0000 24410.0554 -37306.3505 310.2062 -61716.4059 -37126.7467 309.8703 -52.3353 -28.3497 349892.5838 18.3570 18.6256 WRITING COORDINATES TO DCD FILE AT STEP 41400000 WRITING COORDINATES TO RESTART FILE AT STEP 41400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41400000 -354.613 106.974 190.103 106.974 -34.8841 21.8806 190.103 21.8806 -396.362 GPRESSURE: 41400000 -339.843 54.135 242.057 19.4317 122.447 95.6089 334.256 -44.0872 -422.785 PRESSAVG: 41400000 22.2109 71.75 25.1692 71.75 9.23768 33.2212 25.1692 33.2212 -3.28323 GPRESSAVG: 41400000 22.8842 72.2629 24.3696 71.2912 9.88278 33.7736 23.8649 33.4039 -3.05434 TIMING: 41400000 CPU: 25145, 0.00932823/step Wall: 25145, 0.00932823/step, 22.2841 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41400000 1908.2855 10398.7387 6819.9787 90.0817 -81333.6182 470.8335 0.0000 0.0000 24478.6675 -37167.0326 311.0781 -61645.7001 -36990.0859 309.2848 -261.9529 -213.3937 350410.5204 9.3884 9.9042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41400000 PRESSURE: 41400500 141.952 155.284 -212.23 155.284 220.601 -84.8645 -212.23 -84.8645 -592.892 GPRESSURE: 41400500 127.16 206.141 -232.245 194.865 125.021 -181.5 -81.5946 30.047 -468.001 PRESSAVG: 41400500 33.12 2.49399 11.2017 2.49399 -61.5735 -42.6244 11.2017 -42.6244 -18.8118 GPRESSAVG: 41400500 34.2643 1.08297 10.1798 2.99285 -61.3482 -46.6046 11.9975 -43.2906 -18.1751 TIMING: 41400500 CPU: 25149.7, 0.00933872/step Wall: 25149.7, 0.00933872/step, 22.3079 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41400500 1903.5727 10438.9560 6849.5515 96.9174 -81510.9356 634.3725 0.0000 0.0000 24505.6406 -37081.9249 311.4209 -61587.5655 -36906.1627 309.9805 -76.7800 -71.9400 351348.9979 -15.7551 -15.0863 LDB: ============= START OF LOAD BALANCING ============== 25155.9 LDB: ============== END OF LOAD BALANCING =============== 25155.9 LDB: =============== DONE WITH MIGRATION ================ 25155.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25156.2 LDB: Largest compute 1084 load 0.040097 is 12.2% of average load 0.329580 LDB: Average compute 0.011246 is 3.4% of average load 0.329580 LDB: TIME 25156.2 LOAD: AVG 0.32958 MAX 0.36029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25156.2 LOAD: AVG 0.32958 MAX 0.36029 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25156.2 LOAD: AVG 0.32958 MAX 0.347118 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25156.2 LDB: =============== DONE WITH MIGRATION ================ 25156.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41401000 -28.5578 72.7061 -474.871 72.7061 337.058 282.766 -474.871 282.766 -157.521 GPRESSURE: 41401000 -118.869 51.4209 -473.917 -113.661 465.218 329.72 -420.379 253.714 -145.793 PRESSAVG: 41401000 24.2723 13.8286 -46.6593 13.8286 -56.2294 -9.89871 -46.6593 -9.89871 0.707815 GPRESSAVG: 41401000 24.4838 12.6325 -46.9312 14.0519 -55.3215 -10.2739 -48.0417 -10.3892 -1.11797 TIMING: 41401000 CPU: 25154.3, 0.00931586/step Wall: 25154.3, 0.00931586/step, 22.252 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41401000 1871.5386 10577.0217 6834.7294 86.7672 -81449.5647 699.9815 0.0000 0.0000 24249.6248 -37129.9014 308.1674 -61379.5262 -36957.7554 310.5719 50.3265 66.8520 349942.6252 -10.4164 -10.6519 PRESSURE: 41401500 39.1619 6.86785 48.1598 6.86785 553.783 28.6889 48.1598 28.6889 -252.619 GPRESSURE: 41401500 40.2574 -31.2569 156.603 -107.784 422.239 134.738 13.5329 61.7802 -94.1893 PRESSAVG: 41401500 51.118 -7.00158 -20.9017 -7.00158 -22.004 -35.6191 -20.9017 -35.6191 -5.33263 GPRESSAVG: 41401500 49.41 -5.69909 -21.039 -6.68759 -22.1422 -36.1184 -19.7774 -34.1837 -6.21235 TIMING: 41401500 CPU: 25159, 0.00929597/step Wall: 25159, 0.00929597/step, 22.2032 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41401500 1874.6320 10409.2384 6881.5960 89.3556 -81685.2532 709.3992 0.0000 0.0000 24471.2276 -37249.8044 310.9835 -61721.0320 -37070.5229 310.0267 113.4422 122.7691 350706.0430 7.9271 7.0185 PRESSURE: 41402000 839.227 276.388 -414.072 276.388 -14.8372 255.485 -414.072 255.485 144.824 GPRESSURE: 41402000 802.981 196.137 -377.275 272.35 21.0154 133.524 -291.644 142.627 212.528 PRESSAVG: 41402000 22.1747 -8.18018 -98.9571 -8.18018 -17.2019 -16.4146 -98.9571 -16.4146 4.83752 GPRESSAVG: 41402000 22.055 -8.49631 -98.6119 -9.2379 -18.0265 -16.5712 -99.0799 -17.0009 4.18437 TIMING: 41402000 CPU: 25163.6, 0.00926754/step Wall: 25163.6, 0.00926754/step, 22.134 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41402000 1883.0934 10506.5040 6858.3641 84.0841 -81280.6974 558.8886 0.0000 0.0000 24207.1118 -37182.6515 307.6271 -61389.7633 -37008.7192 309.9520 323.0715 345.5079 349462.7942 3.2701 2.7376 PRESSURE: 41402500 118.059 -205.881 336.003 -205.881 -154.158 -299.299 336.003 -299.299 -466.536 GPRESSURE: 41402500 111.788 -11.8158 370.267 -322.489 -190.656 -174.642 221.948 -201.728 -432.735 PRESSAVG: 41402500 48.3093 -56.4088 6.95398 -56.4088 -48.2309 -16.4896 6.95398 -16.4896 10.7708 GPRESSAVG: 41402500 48.704 -57.6146 6.05452 -56.3873 -49.6351 -18.3024 7.15807 -15.5305 11.2548 TIMING: 41402500 CPU: 25168.3, 0.00933354/step Wall: 25168.3, 0.00933354/step, 22.2903 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41402500 1886.4194 10360.3483 6843.3083 85.4589 -81319.6439 476.0054 0.0000 0.0000 24334.2884 -37333.8151 309.2433 -61668.1035 -37144.3588 309.9555 -167.5450 -170.5342 350417.8038 3.6164 3.4412 LDB: ============= START OF LOAD BALANCING ============== 25170.8 LDB: ============== END OF LOAD BALANCING =============== 25170.8 LDB: =============== DONE WITH MIGRATION ================ 25170.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25171.1 LDB: Largest compute 1084 load 0.041997 is 12.7% of average load 0.330259 LDB: Average compute 0.011245 is 3.4% of average load 0.330259 LDB: TIME 25171.1 LOAD: AVG 0.330259 MAX 0.353004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25171.1 LOAD: AVG 0.330259 MAX 0.353004 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25171.1 LOAD: AVG 0.330259 MAX 0.346821 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25171.1 LDB: =============== DONE WITH MIGRATION ================ 25171.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41403000 310.024 80.9705 191.729 80.9705 -224.421 -69.1461 191.729 -69.1461 201.026 GPRESSURE: 41403000 354.526 122.001 158.06 235.594 -79.1063 -2.89154 144.939 -269.137 81.0667 PRESSAVG: 41403000 4.6749 -22.0598 14.2581 -22.0598 -2.40396 17.7939 14.2581 17.7939 26.8187 GPRESSAVG: 41403000 4.99894 -20.3377 14.218 -21.2167 -3.68355 16.4291 13.5115 19.1647 26.5428 TIMING: 41403000 CPU: 25173, 0.00933944/step Wall: 25173, 0.00933944/step, 22.3031 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41403000 1879.5588 10518.4296 6864.8775 107.5878 -81182.1491 442.7250 0.0000 0.0000 24264.6420 -37104.3282 308.3582 -61368.9703 -36927.2389 309.3276 95.5428 118.8289 349772.7867 9.6965 9.2861 PRESSURE: 41403500 669.877 -58.3004 -124.995 -58.3004 388.906 168.904 -124.995 168.904 173.683 GPRESSURE: 41403500 548.596 -92.5173 -9.57286 -56.3153 488.579 96.8663 -104.346 148.731 274.325 PRESSAVG: 41403500 -18.7644 -46.8813 56.0757 -46.8813 -12.8135 21.6061 56.0757 21.6061 -13.14 GPRESSAVG: 41403500 -20.2748 -45.773 56.8372 -45.8887 -12.4036 23.166 57.5092 21.2051 -13.5321 TIMING: 41403500 CPU: 25177.6, 0.00933494/step Wall: 25177.6, 0.00933494/step, 22.2911 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41403500 1950.9914 10385.5008 6933.3057 86.5326 -81413.8144 781.8668 0.0000 0.0000 24254.2266 -37021.3905 308.2259 -61275.6171 -36851.3636 309.7007 410.8219 437.1666 350338.4538 -14.9060 -15.4035 PRESSURE: 41404000 -137.479 87.1522 -31.4241 87.1522 -217.255 -53.5706 -31.4241 -53.5706 -1265.14 GPRESSURE: 41404000 -163.591 140.498 -37.1449 48.6694 -115.389 -181.21 -77.3752 141.117 -1243.55 PRESSAVG: 41404000 5.79116 -52.323 7.21972 -52.323 -10.7687 -8.09418 7.21972 -8.09418 -35.0976 GPRESSAVG: 41404000 4.92105 -53.4233 6.97526 -51.7502 -10.907 -9.12319 8.69207 -4.12638 -33.4716 TIMING: 41404000 CPU: 25182.3, 0.00935904/step Wall: 25182.3, 0.00935904/step, 22.3473 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41404000 1911.6191 10562.6667 6898.5371 96.9777 -81125.5284 508.6798 0.0000 0.0000 24372.1737 -36774.8741 309.7248 -61147.0479 -36607.0553 310.9183 -539.9564 -507.5091 351018.2314 -13.3584 -13.1525 LDB: ============= START OF LOAD BALANCING ============== 25185.7 LDB: ============== END OF LOAD BALANCING =============== 25185.7 LDB: =============== DONE WITH MIGRATION ================ 25185.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25186.1 LDB: Largest compute 1084 load 0.042060 is 12.7% of average load 0.329924 LDB: Average compute 0.011234 is 3.4% of average load 0.329924 LDB: TIME 25186.1 LOAD: AVG 0.329924 MAX 0.353822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25186.1 LOAD: AVG 0.329924 MAX 0.353822 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25186.1 LOAD: AVG 0.329924 MAX 0.347671 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25186.1 LDB: =============== DONE WITH MIGRATION ================ 25186.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41404500 -276.302 -49.93 240.419 -49.93 47.8258 -132.274 240.419 -132.274 -246.626 GPRESSURE: 41404500 -153.85 -178.263 172.244 22.4955 59.0861 -129.071 328.154 -157.072 -300.453 PRESSAVG: 41404500 44.1581 -7.93517 12.256 -7.93517 -65.9561 24.4564 12.256 24.4564 4.43525 GPRESSAVG: 41404500 44.3954 -10.2066 12.6161 -8.96986 -67.9847 25.6128 10.6062 23.1861 4.89564 TIMING: 41404500 CPU: 25187, 0.00931203/step Wall: 25187, 0.00931203/step, 22.2338 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41404500 1933.8927 10463.3774 6863.8267 89.3151 -81541.4053 635.1633 0.0000 0.0000 24430.7545 -37125.0757 310.4692 -61555.8302 -36943.2454 309.6922 -158.3674 -131.7389 352528.7206 -5.7876 -6.2312 WRITING COORDINATES TO DCD FILE AT STEP 41405000 WRITING COORDINATES TO RESTART FILE AT STEP 41405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41405000 -198.772 -45.0213 210.398 -45.0213 -426.794 258.357 210.398 258.357 -260.122 GPRESSURE: 41405000 -111.33 174.513 12.5478 20.2248 -488.816 204.742 287.692 231.63 -245.324 PRESSAVG: 41405000 89.7662 -17.1135 18.0761 -17.1135 -50.425 13.3077 18.0761 13.3077 15.8147 GPRESSAVG: 41405000 89.9629 -15.0724 19.7572 -16.8047 -49.3263 12.414 18.1712 11.442 17.2367 TIMING: 41405000 CPU: 25191.6, 0.00931463/step Wall: 25191.6, 0.00931463/step, 22.2387 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41405000 1918.4739 10556.9544 6870.1132 88.6787 -81394.8634 570.5554 0.0000 0.0000 24320.2356 -37069.8522 309.0647 -61390.0878 -36899.2287 309.8619 -295.2294 -281.8232 349690.3648 18.3853 19.2911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41405000 PRESSURE: 41405500 113.519 208.303 -444.6 208.303 -302.807 -272.968 -444.6 -272.968 63.3846 GPRESSURE: 41405500 148.002 283.994 -353.125 110.502 -324.345 -180.892 -321.622 -573.326 120.542 PRESSAVG: 41405500 14.3072 31.0476 16.1785 31.0476 17.517 -46.0611 16.1785 -46.0611 -16.8737 GPRESSAVG: 41405500 15.3034 30.2243 17.5037 29.2945 18.3056 -44.3422 14.9749 -47.5128 -17.3628 TIMING: 41405500 CPU: 25196.3, 0.00933873/step Wall: 25196.3, 0.00933873/step, 22.2949 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41405500 1916.3139 10465.2400 6871.8742 85.8388 -81286.2592 630.4181 0.0000 0.0000 24298.0186 -37018.5555 308.7824 -61316.5742 -36844.2946 309.6112 -41.9678 -18.6002 349943.4766 4.9835 5.4154 LDB: ============= START OF LOAD BALANCING ============== 25200.6 LDB: ============== END OF LOAD BALANCING =============== 25200.6 LDB: =============== DONE WITH MIGRATION ================ 25200.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25201 LDB: Largest compute 1084 load 0.045070 is 13.6% of average load 0.330799 LDB: Average compute 0.011244 is 3.4% of average load 0.330799 LDB: TIME 25201 LOAD: AVG 0.330799 MAX 0.356002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25201 LOAD: AVG 0.330799 MAX 0.356002 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25201 LOAD: AVG 0.330799 MAX 0.348405 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25201 LDB: =============== DONE WITH MIGRATION ================ 25201 Info: useSync: 1 useProxySync: 0 PRESSURE: 41406000 -271.862 324.181 -258.772 324.181 -345.307 -153.984 -258.772 -153.984 -228.557 GPRESSURE: 41406000 -291.379 266.3 -263.101 573.427 -247.938 -68.2143 -77.9016 -259.627 -247.489 PRESSAVG: 41406000 10.5087 34.3896 -17.7436 34.3896 -48.3874 22.7371 -17.7436 22.7371 17.5404 GPRESSAVG: 41406000 8.44186 34.4253 -19.2417 36.9045 -47.835 23.2489 -18.5146 22.0768 16.2702 TIMING: 41406000 CPU: 25201, 0.00932348/step Wall: 25201, 0.00932347/step, 22.2572 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41406000 1887.9728 10356.7315 6885.9743 95.6168 -81442.6518 624.1159 0.0000 0.0000 24444.1290 -37148.1116 310.6392 -61592.2406 -36968.7526 309.8885 -281.9084 -262.2684 350447.8226 -6.7794 -7.7076 PRESSURE: 41406500 -320.687 176.025 -114.842 176.025 190.552 188.599 -114.842 188.599 -530.667 GPRESSURE: 41406500 -249.139 239.102 -97.6607 89.6347 138.306 138.212 -277.574 151.208 -490.435 PRESSAVG: 41406500 3.07266 28.2861 18.0243 28.2861 13.4036 -4.44147 18.0243 -4.44147 11.7674 GPRESSAVG: 41406500 2.20179 29.5429 18.0241 27.316 14.4589 -3.44015 15.4924 -2.3798 11.8035 TIMING: 41406500 CPU: 25205.6, 0.00924125/step Wall: 25205.6, 0.00924125/step, 22.0596 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41406500 1862.3601 10403.5054 6863.4709 76.0960 -81414.6965 534.6976 0.0000 0.0000 24317.8641 -37356.7023 309.0346 -61674.5665 -37176.8598 308.8108 -220.2671 -200.4229 350994.6782 9.4146 9.4881 PRESSURE: 41407000 -306.284 208.584 -320.121 208.584 -216.919 -268.258 -320.121 -268.258 -242.707 GPRESSURE: 41407000 -202.692 87.0704 -443.457 200.197 -119.713 -213.088 -371.463 -321.735 -341.834 PRESSAVG: 41407000 31.447 53.5009 -40.413 53.5009 -16.1822 9.24642 -40.413 9.24642 31.0369 GPRESSAVG: 41407000 31.4675 55.3599 -38.6812 55.3743 -18.4942 9.57879 -41.6975 8.19349 30.3565 TIMING: 41407000 CPU: 25210.2, 0.00923704/step Wall: 25210.2, 0.00923704/step, 22.0483 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41407000 1901.0119 10447.5858 6835.8238 89.0310 -81324.3770 568.4173 0.0000 0.0000 24516.4507 -36966.0565 311.5582 -61482.5072 -36788.3043 309.0477 -255.3031 -221.4128 351845.7784 15.4339 14.4433 LDB: ============= START OF LOAD BALANCING ============== 25215.4 LDB: ============== END OF LOAD BALANCING =============== 25215.4 LDB: =============== DONE WITH MIGRATION ================ 25215.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25215.8 LDB: Largest compute 1140 load 0.041177 is 12.5% of average load 0.328866 LDB: Average compute 0.011201 is 3.4% of average load 0.328866 LDB: TIME 25215.8 LOAD: AVG 0.328866 MAX 0.356238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25215.8 LOAD: AVG 0.328866 MAX 0.356238 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25215.8 LOAD: AVG 0.328866 MAX 0.346561 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25215.8 LDB: =============== DONE WITH MIGRATION ================ 25215.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41407500 217.054 189.349 167.713 189.349 -184.086 -77.9413 167.713 -77.9413 76.1313 GPRESSURE: 41407500 205.311 130.298 83.1263 223.638 -186.559 35.8365 240.508 18.487 129.081 PRESSAVG: 41407500 42.6353 -4.89049 38.8203 -4.89049 -24.343 25.3662 38.8203 25.3662 -20.5601 GPRESSAVG: 41407500 41.5231 -5.04522 36.0493 -2.5758 -21.9085 24.568 37.7133 25.7581 -21.0378 TIMING: 41407500 CPU: 25214.9, 0.00931447/step Wall: 25214.9, 0.00931447/step, 22.2318 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41407500 1886.2162 10413.8681 6909.4173 89.7855 -81521.0392 818.0390 0.0000 0.0000 24475.5430 -36928.1702 311.0384 -61403.7132 -36746.1067 310.0007 36.3661 49.2778 350060.8686 -0.7560 -0.4744 PRESSURE: 41408000 60.5956 442.177 155.555 442.177 104.436 144.158 155.555 144.158 -145.15 GPRESSURE: 41408000 76.4193 372.53 222.521 344.289 230.561 97.6373 169.972 87.1019 -244.175 PRESSAVG: 41408000 55.2941 57.1257 -2.60333 57.1257 -26.9364 -30.1471 -2.60333 -30.1471 18.9926 GPRESSAVG: 41408000 57.0413 57.4233 -1.21825 56.3821 -26.3317 -30.7187 -3.7483 -28.6715 17.8334 TIMING: 41408000 CPU: 25219.5, 0.00929119/step Wall: 25219.5, 0.0092912/step, 22.175 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41408000 1920.2574 10421.0183 6858.0107 101.5272 -81404.0768 556.9219 0.0000 0.0000 24427.3120 -37119.0293 310.4255 -61546.3413 -36938.5191 310.5658 6.6274 20.9353 350887.8206 15.7834 16.1810 PRESSURE: 41408500 4.35922 -77.4316 126.857 -77.4316 8.70675 -149.914 126.857 -149.914 -236.89 GPRESSURE: 41408500 -74.0911 121.913 179.886 -63.1678 83.2696 -151.952 149.869 10.3455 -143.879 PRESSAVG: 41408500 10.436 20.3151 2.99772 20.3151 -20.0396 -19.0075 2.99772 -19.0075 -30.6433 GPRESSAVG: 41408500 9.94259 20.4206 4.17233 19.2628 -20.4616 -18.1121 5.3784 -20.2706 -27.9163 TIMING: 41408500 CPU: 25224.1, 0.00927747/step Wall: 25224.1, 0.00927747/step, 22.1409 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41408500 2006.2739 10452.9336 6921.5111 85.0961 -81269.1486 562.2723 0.0000 0.0000 24240.7543 -37000.3071 308.0547 -61241.0614 -36823.1987 309.8568 -74.6079 -44.9003 350235.1446 -13.4157 -12.8118 LDB: ============= START OF LOAD BALANCING ============== 25230.3 LDB: ============== END OF LOAD BALANCING =============== 25230.3 LDB: =============== DONE WITH MIGRATION ================ 25230.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25230.7 LDB: Largest compute 1576 load 0.041058 is 12.5% of average load 0.328749 LDB: Average compute 0.011192 is 3.4% of average load 0.328749 LDB: TIME 25230.7 LOAD: AVG 0.328749 MAX 0.351734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25230.7 LOAD: AVG 0.328749 MAX 0.351734 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25230.7 LOAD: AVG 0.328749 MAX 0.346546 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25230.7 LDB: =============== DONE WITH MIGRATION ================ 25230.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41409000 -190.596 -100.098 -151.368 -100.098 225.783 -141.571 -151.368 -141.571 -440.633 GPRESSURE: 41409000 -234.677 -78.612 -68.7249 -236.256 152.653 -63.7909 -439.127 -100.565 -341.75 PRESSAVG: 41409000 -43.2318 27.781 -40.6152 27.781 25.893 2.80844 -40.6152 2.80844 -18.8808 GPRESSAVG: 41409000 -41.5719 27.2214 -42.8919 27.2959 26.8856 3.1539 -38.6183 2.29468 -19.0857 TIMING: 41409000 CPU: 25228.8, 0.00934392/step Wall: 25228.8, 0.00934392/step, 22.2982 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41409000 1869.4062 10497.9833 6848.9210 86.9417 -81278.2487 613.0279 0.0000 0.0000 24416.0337 -36945.9350 310.2821 -61361.9687 -36776.1988 310.5271 -135.1489 -141.2581 352299.0479 -12.0732 -11.2573 PRESSURE: 41409500 35.1019 -20.7708 -54.7573 -20.7708 -227.337 113.411 -54.7573 113.411 187.596 GPRESSURE: 41409500 61.7513 50.9852 -221.799 -36.5261 -87.2331 113.197 -110.561 251.988 104.139 PRESSAVG: 41409500 41.3638 31.3729 -24.4188 31.3729 -69.8887 -34.0561 -24.4188 -34.0561 -6.9766 GPRESSAVG: 41409500 41.4286 31.3824 -24.1445 32.052 -69.5104 -36.0724 -27.9203 -33.1084 -6.53899 TIMING: 41409500 CPU: 25233.4, 0.00923489/step Wall: 25233.4, 0.00923489/step, 22.0368 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41409500 1939.3754 10441.0869 6879.5450 81.7245 -81543.8609 585.9321 0.0000 0.0000 24614.1057 -37002.0912 312.7993 -61616.1969 -36816.5940 310.4866 -1.5465 26.2189 350413.0442 -11.8338 -11.5403 WRITING COORDINATES TO DCD FILE AT STEP 41410000 WRITING COORDINATES TO RESTART FILE AT STEP 41410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41410000 -467.801 402.54 395.914 402.54 -439.258 -322.069 395.914 -322.069 90.7149 GPRESSURE: 41410000 -345.203 395.601 430.29 338.503 -475.007 -405.141 341.318 -102.642 107.47 PRESSAVG: 41410000 88.053 26.9029 4.28616 26.9029 -33.847 44.076 4.28616 44.076 -14.1234 GPRESSAVG: 41410000 87.9612 27.2436 2.75507 25.082 -35.3493 44.0064 3.87256 44.3418 -13.3071 TIMING: 41410000 CPU: 25238.1, 0.00930277/step Wall: 25238.1, 0.00930277/step, 22.1975 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41410000 1938.7067 10460.0574 6796.6146 98.6409 -81738.0383 590.3019 0.0000 0.0000 24607.2445 -37246.4722 312.7121 -61853.7167 -37056.1231 310.8195 -272.1144 -237.5803 350650.1032 13.3609 13.1016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41410000 PRESSURE: 41410500 -320.557 16.0217 72.8349 16.0217 37.2098 335.376 72.8349 335.376 -295.604 GPRESSURE: 41410500 -184.423 -62.3426 -3.75304 -168.584 34.6336 432.799 108.877 280.186 -329.229 PRESSAVG: 41410500 44.4232 94.3715 53.293 94.3715 17.3503 30.386 53.293 30.386 28.9558 GPRESSAVG: 41410500 45.998 92.3583 53.7048 95.1565 20.9239 30.1118 53.352 30.8619 28.1227 TIMING: 41410500 CPU: 25242.8, 0.00935154/step Wall: 25242.8, 0.00935154/step, 22.3125 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41410500 1908.4334 10433.5216 6856.3700 84.8918 -81549.7614 841.0114 0.0000 0.0000 24306.6279 -37118.9053 308.8918 -61425.5332 -36938.8968 309.6045 -192.9836 -159.6728 350341.8273 30.2431 31.6815 LDB: ============= START OF LOAD BALANCING ============== 25245.2 LDB: ============== END OF LOAD BALANCING =============== 25245.2 LDB: =============== DONE WITH MIGRATION ================ 25245.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25245.6 LDB: Largest compute 1084 load 0.041199 is 12.5% of average load 0.328355 LDB: Average compute 0.011224 is 3.4% of average load 0.328355 LDB: TIME 25245.6 LOAD: AVG 0.328355 MAX 0.35394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25245.6 LOAD: AVG 0.328355 MAX 0.35394 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25245.6 LOAD: AVG 0.328355 MAX 0.345791 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25245.6 LDB: =============== DONE WITH MIGRATION ================ 25245.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41411000 129.572 273.67 -115.231 273.67 184.468 37.0393 -115.231 37.0393 885.83 GPRESSURE: 41411000 248.923 160.735 -167.338 180.675 301.296 189.363 -76.4801 91.3271 746.77 PRESSAVG: 41411000 28.8985 -8.12001 67.0179 -8.12001 -49.5917 51.4113 67.0179 51.4113 -18.4302 GPRESSAVG: 41411000 28.7203 -7.9952 67.0084 -7.60854 -51.2946 50.3386 67.1455 51.3019 -17.8447 TIMING: 41411000 CPU: 25247.4, 0.00928007/step Wall: 25247.4, 0.00928007/step, 22.1407 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41411000 1905.1019 10466.5722 6886.3319 102.9719 -81662.0932 735.0236 0.0000 0.0000 24494.8593 -37071.2324 311.2839 -61566.0917 -36896.1290 309.1537 399.9565 432.3297 349885.4162 -13.0411 -13.4730 PRESSURE: 41411500 -231.475 -268.535 -276.151 -268.535 -67.4268 -124.876 -276.151 -124.876 -123.595 GPRESSURE: 41411500 -274.963 -302.433 -228.46 -238.051 -14.8667 -244.561 -351.143 13.7346 -113.325 PRESSAVG: 41411500 83.2029 25.0991 -14.4724 25.0991 -65.6051 96.9853 -14.4724 96.9853 13.4102 GPRESSAVG: 41411500 83.7658 25.3585 -14.1618 24.7815 -64.7423 96.9672 -16.034 96.5686 13.7178 TIMING: 41411500 CPU: 25252, 0.00921737/step Wall: 25252, 0.00921737/step, 21.9898 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41411500 1935.7893 10415.7674 6903.5038 88.2928 -81481.2036 582.4701 0.0000 0.0000 24183.6190 -37371.7612 307.3286 -61555.3802 -37185.9258 309.6308 -140.8325 -134.3846 351778.2789 10.3360 10.9138 PRESSURE: 41412000 -360.547 287.145 79.3912 287.145 -316.262 175.375 79.3912 175.375 311.01 GPRESSURE: 41412000 -358.074 328.076 88.1077 326.255 -256.938 146.183 6.00822 128.486 359.725 PRESSAVG: 41412000 -0.0515007 28.151 -56.6246 28.151 32.6065 40.0244 -56.6246 40.0244 -0.866012 GPRESSAVG: 41412000 -0.114572 27.722 -56.7158 29.0062 33.0757 40.0874 -54.7791 39.2635 -1.58709 TIMING: 41412000 CPU: 25256.6, 0.00927895/step Wall: 25256.6, 0.00927895/step, 22.1354 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41412000 1913.8489 10290.1343 6964.9528 93.2192 -81059.3481 364.6232 0.0000 0.0000 24427.4401 -37005.1296 310.4271 -61432.5697 -36827.2347 308.7233 -121.9328 -85.0955 349926.4302 10.5630 10.4580 LDB: ============= START OF LOAD BALANCING ============== 25260 LDB: ============== END OF LOAD BALANCING =============== 25260 LDB: =============== DONE WITH MIGRATION ================ 25260 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25260.4 LDB: Largest compute 1140 load 0.040661 is 12.3% of average load 0.330324 LDB: Average compute 0.011254 is 3.4% of average load 0.330324 LDB: TIME 25260.4 LOAD: AVG 0.330324 MAX 0.355105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25260.4 LOAD: AVG 0.330324 MAX 0.355105 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25260.4 LOAD: AVG 0.330324 MAX 0.348194 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25260.4 LDB: =============== DONE WITH MIGRATION ================ 25260.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41412500 716.993 208.301 50.4592 208.301 252.897 -163.488 50.4592 -163.488 -94.0915 GPRESSURE: 41412500 674.998 50.9266 18.9245 166.705 374.247 -44.1602 32.9415 -129.542 -94.7027 PRESSAVG: 41412500 -19.2781 47.3342 -10.9772 47.3342 -21.1948 8.14207 -10.9772 8.14207 11.4106 GPRESSAVG: 41412500 -19.552 49.0932 -8.87679 46.3795 -18.8423 8.36383 -12.5204 8.76215 12.9404 TIMING: 41412500 CPU: 25261.3, 0.0092705/step Wall: 25261.3, 0.0092705/step, 22.114 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41412500 1870.2051 10488.9307 6910.6884 116.0893 -81351.6526 674.4218 0.0000 0.0000 24590.2706 -36701.0467 312.4964 -61291.3173 -36523.3990 309.8424 291.9328 318.1810 350663.2941 -9.6874 -8.4846 PRESSURE: 41413000 210.319 357.563 23.5386 357.563 -176.882 179.947 23.5386 179.947 -696.584 GPRESSURE: 41413000 59.3366 212.777 -28.4959 241.604 -55.0012 122.869 156.382 -70.2423 -652.233 PRESSAVG: 41413000 34.143 27.4899 -9.71332 27.4899 -60.5026 18.6857 -9.71332 18.6857 -8.18136 GPRESSAVG: 41413000 32.7144 26.936 -11.0002 25.6872 -59.93 18.3545 -8.01906 19.4229 -9.77553 TIMING: 41413000 CPU: 25265.9, 0.00917655/step Wall: 25265.9, 0.00917655/step, 21.8886 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41413000 1868.0442 10514.8626 6971.2583 78.7903 -81024.2360 657.5778 0.0000 0.0000 24437.6206 -36496.0822 310.5565 -60933.7028 -36336.1282 311.2010 -221.0491 -215.9657 351681.8201 -11.5137 -12.3304 PRESSURE: 41413500 -364.636 459.769 8.02887 459.769 -135.578 247.665 8.02887 247.665 11.612 GPRESSURE: 41413500 -228.748 512.014 161.594 477.468 -191.088 256.979 172.185 426.114 -9.22091 PRESSAVG: 41413500 45.9652 29.1711 -34.1026 29.1711 -23.2864 27.6842 -34.1026 27.6842 -13.7551 GPRESSAVG: 41413500 45.2254 30.0337 -34.3137 29.0879 -24.3255 26.9194 -32.9119 27.5775 -14.3687 TIMING: 41413500 CPU: 25270.5, 0.00924885/step Wall: 25270.5, 0.00924885/step, 22.0598 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41413500 1868.6271 10441.0388 6851.6211 95.0125 -80954.7264 415.6104 0.0000 0.0000 24434.2302 -36848.5862 310.5134 -61282.8164 -36665.4600 312.1971 -162.8673 -143.0187 350539.2913 2.9745 2.1771 LDB: ============= START OF LOAD BALANCING ============== 25274.8 LDB: ============== END OF LOAD BALANCING =============== 25274.8 LDB: =============== DONE WITH MIGRATION ================ 25274.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25275.2 LDB: Largest compute 1404 load 0.039296 is 11.9% of average load 0.329458 LDB: Average compute 0.011240 is 3.4% of average load 0.329458 LDB: TIME 25275.2 LOAD: AVG 0.329458 MAX 0.353735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25275.2 LOAD: AVG 0.329458 MAX 0.353735 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25275.2 LOAD: AVG 0.329458 MAX 0.346798 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25275.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25275.2 PRESSURE: 41414000 219.314 276.064 8.37117 276.064 269.983 -16.4089 8.37117 -16.4089 -282.186 GPRESSURE: 41414000 217.288 365.228 57.3082 -14.8082 248.546 -107.614 74.7555 -45.9921 -151.709 PRESSAVG: 41414000 28.6978 23.2988 24.1584 23.2988 -6.80288 82.2242 24.1584 82.2242 -29.6819 GPRESSAVG: 41414000 27.8271 20.4761 23.7724 24.776 -6.96132 83.5025 21.5732 80.6445 -29.2177 TIMING: 41414000 CPU: 25275.1, 0.00926723/step Wall: 25275.1, 0.00926723/step, 22.1023 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41414000 1898.0206 10449.9235 6840.1347 86.2164 -81066.1962 605.5341 0.0000 0.0000 24456.0774 -36730.2894 310.7910 -61186.3669 -36563.3119 310.5214 69.0372 104.7082 352403.3462 -2.5957 -2.7840 PRESSURE: 41414500 -412.556 360.604 -37.8036 360.604 47.2834 87.0712 -37.8036 87.0712 395.386 GPRESSURE: 41414500 -251.33 452.498 -161.758 344.697 -150.34 47.9752 6.24581 11.8545 436.317 PRESSAVG: 41414500 -14.5069 13.671 45.4786 13.671 19.5506 1.0426 45.4786 1.0426 9.47109 GPRESSAVG: 41414500 -13.754 13.3623 46.1246 11.9883 21.0877 1.89401 44.4204 1.14705 7.35356 TIMING: 41414500 CPU: 25279.8, 0.00928628/step Wall: 25279.8, 0.00928628/step, 22.1465 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41414500 1933.0490 10395.3920 6908.1981 88.1948 -81238.5508 678.0117 0.0000 0.0000 24400.1181 -36835.5871 310.0799 -61235.7052 -36664.7725 310.5816 10.0378 11.5492 350724.1864 4.8383 4.8957 WRITING COORDINATES TO DCD FILE AT STEP 41415000 WRITING COORDINATES TO RESTART FILE AT STEP 41415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41415000 -233.501 203.441 269.127 203.441 -465.327 40.9934 269.127 40.9934 -299.053 GPRESSURE: 41415000 -170.817 287.914 338.996 303.261 -412.166 -22.0727 177.017 124.925 -343.95 PRESSAVG: 41415000 78.6898 2.89232 -7.23878 2.89232 -44.4672 -14.0538 -7.23878 -14.0538 18.8467 GPRESSAVG: 41415000 78.4522 3.49986 -8.23931 2.62633 -43.6606 -14.5473 -5.16861 -13.4503 18.9589 TIMING: 41415000 CPU: 25284.4, 0.00934075/step Wall: 25284.4, 0.00934075/step, 22.2751 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41415000 1954.2936 10443.2189 6901.7541 82.1679 -81543.0526 716.6252 0.0000 0.0000 24719.4596 -36725.5332 314.1381 -61444.9929 -36541.6927 310.9750 -332.6269 -308.9776 350760.0312 17.6898 17.9168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41415000 LDB: ============= START OF LOAD BALANCING ============== 25289.7 LDB: ============== END OF LOAD BALANCING =============== 25289.7 LDB: =============== DONE WITH MIGRATION ================ 25289.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25290 LDB: Largest compute 1184 load 0.040221 is 12.2% of average load 0.329216 LDB: Average compute 0.011243 is 3.4% of average load 0.329216 LDB: TIME 25290 LOAD: AVG 0.329216 MAX 0.355358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25290 LOAD: AVG 0.329216 MAX 0.355358 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25290.1 LOAD: AVG 0.329216 MAX 0.346727 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25290.1 LDB: =============== DONE WITH MIGRATION ================ 25290.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41415500 11.9483 -108.349 224.873 -108.349 221.546 27.734 224.873 27.734 -2.00483 GPRESSURE: 41415500 196.18 -118.449 244.728 104.164 13.6684 161.739 174.828 -8.34759 23.1964 PRESSAVG: 41415500 59.63 29.2129 -58.2189 29.2129 -19.0147 -16.0799 -58.2189 -16.0799 23.8667 GPRESSAVG: 41415500 59.505 29.1251 -56.7624 30.3662 -20.4151 -17.8116 -58.5856 -18.2001 25.0862 TIMING: 41415500 CPU: 25289.1, 0.00926175/step Wall: 25289.1, 0.00926175/step, 22.0854 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41415500 1922.6371 10426.4369 6924.7710 88.0454 -81557.6769 727.5716 0.0000 0.0000 24468.4163 -36999.7987 310.9478 -61468.2150 -36824.9911 312.3494 77.1630 77.6817 350106.0079 21.4940 21.3920 PRESSURE: 41416000 18.2475 202.775 133.702 202.775 291.084 -71.3111 133.702 -71.3111 328.99 GPRESSURE: 41416000 124.588 146.617 97.5051 -62.018 371.86 -16.7807 233.484 -25.3984 270.306 PRESSAVG: 41416000 26.4466 42.4055 -1.24661 42.4055 2.28067 -47.8318 -1.24661 -47.8318 15.1547 GPRESSAVG: 41416000 27.1528 42.9462 -1.64469 41.4939 3.38288 -45.0535 -0.994351 -46.4866 14.7368 TIMING: 41416000 CPU: 25293.7, 0.00927327/step Wall: 25293.7, 0.00927327/step, 22.1116 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41416000 1856.7949 10408.0330 6903.1211 82.6724 -81397.5022 589.9773 0.0000 0.0000 24272.6519 -37284.2516 308.4600 -61556.9035 -37103.3538 309.7755 212.7738 255.5848 349613.4969 14.6273 15.0908 PRESSURE: 41416500 -440.676 189.091 -174.861 189.091 -60.9948 -260.698 -174.861 -260.698 362.544 GPRESSURE: 41416500 -293.508 154.992 -138.562 233.5 52.1273 -253.275 -159.17 -198.321 243.696 PRESSAVG: 41416500 -9.65514 20.7855 -14.8152 20.7855 49.4486 -45.7799 -14.8152 -45.7799 -2.66474 GPRESSAVG: 41416500 -10.995 19.4074 -14.1333 21.4131 48.3943 -45.5268 -14.8687 -47.3764 -0.827652 TIMING: 41416500 CPU: 25298.3, 0.00927874/step Wall: 25298.3, 0.00927874/step, 22.1233 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41416500 1896.6666 10462.9531 6852.0985 94.3829 -81460.8719 632.9257 0.0000 0.0000 24188.5373 -37333.3080 307.3911 -61521.8452 -37164.4821 308.7884 -46.3757 0.7715 351100.5557 12.3762 12.1905 LDB: ============= START OF LOAD BALANCING ============== 25304.5 LDB: ============== END OF LOAD BALANCING =============== 25304.5 LDB: =============== DONE WITH MIGRATION ================ 25304.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25304.8 LDB: Largest compute 1140 load 0.041413 is 12.6% of average load 0.328243 LDB: Average compute 0.011204 is 3.4% of average load 0.328243 LDB: TIME 25304.8 LOAD: AVG 0.328243 MAX 0.35352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25304.9 LOAD: AVG 0.328243 MAX 0.35352 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25304.9 LOAD: AVG 0.328243 MAX 0.344829 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25304.9 LDB: =============== DONE WITH MIGRATION ================ 25304.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41417000 -396.883 51.8175 129.512 51.8175 -332.59 -124.868 129.512 -124.868 153.641 GPRESSURE: 41417000 -313.982 -22.9595 -71.6289 186.641 -439.622 -122.916 304.39 -262.505 252.697 PRESSAVG: 41417000 20.5797 35.716 31.1807 35.716 -11.5661 9.83153 31.1807 9.83153 7.70647 GPRESSAVG: 41417000 20.7598 35.3998 31.0128 38.6245 -12.7161 7.04494 32.3063 11.87 9.05427 TIMING: 41417000 CPU: 25303, 0.00922642/step Wall: 25303, 0.00922642/step, 21.9973 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41417000 1928.5864 10487.3775 6930.0785 94.3120 -81541.9668 740.9809 0.0000 0.0000 24227.1206 -37133.5109 307.8814 -61360.6315 -36961.3702 308.6683 -191.9443 -166.9689 351596.6100 5.5734 5.6993 PRESSURE: 41417500 -196.781 264.539 330.131 264.539 -86.5564 502.32 330.131 502.32 -234.007 GPRESSURE: 41417500 -163.147 346.291 362.125 212.049 -166.802 602.907 256.152 435.155 -190.758 PRESSAVG: 41417500 2.84402 4.69739 13.8359 4.69739 -39.2362 35.7667 13.8359 35.7667 -5.72957 GPRESSAVG: 41417500 3.02059 4.73219 14.0177 3.97488 -37.041 38.1972 13.3577 35.2014 -7.07598 TIMING: 41417500 CPU: 25307.6, 0.00925211/step Wall: 25307.6, 0.00925211/step, 22.0573 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41417500 1911.7241 10511.7198 6970.1944 95.5195 -81219.6342 490.0060 0.0000 0.0000 23993.5436 -37246.9268 304.9131 -61240.4703 -37080.2599 309.7756 -172.4479 -173.5689 351580.9261 -14.0406 -13.6988 PRESSURE: 41418000 -212.797 418.399 -69.3111 418.399 -342.368 -11.3464 -69.3111 -11.3464 -607.221 GPRESSURE: 41418000 -246.247 492.032 -154.986 269.441 -340.038 -133.942 -62.9182 -68.2555 -565.13 PRESSAVG: 41418000 -0.500068 25.6495 -3.43974 25.6495 -15.0194 15.1824 -3.43974 15.1824 0.730125 GPRESSAVG: 41418000 -0.822731 25.6652 -2.44855 25.5969 -16.7104 13.3026 -3.71038 15.0956 2.44048 TIMING: 41418000 CPU: 25312.2, 0.00921483/step Wall: 25312.2, 0.00921483/step, 21.9671 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41418000 1819.9467 10503.9375 6899.0275 83.0747 -81310.6845 452.7888 0.0000 0.0000 24412.0370 -37139.8723 310.2313 -61551.9093 -36963.6824 308.8807 -387.4620 -383.8050 351539.1825 -4.9298 -5.0309 PRESSURE: 41418500 -236.745 -177.399 -110.877 -177.399 -169.037 118.252 -110.877 118.252 11.0438 GPRESSURE: 41418500 -191.17 -172.61 -65.866 -186.752 -216.001 -72.7659 -36.6538 194.155 37.7196 PRESSAVG: 41418500 -58.262 -3.54667 -30.1788 -3.54667 41.2516 47.0601 -30.1788 47.0601 -4.46443 GPRESSAVG: 41418500 -58.3529 -3.13081 -30.3129 -5.7605 39.8169 47.3592 -32.4494 47.188 -3.82317 TIMING: 41418500 CPU: 25316.8, 0.0092413/step Wall: 25316.8, 0.0092413/step, 22.029 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41418500 1910.0856 10441.7628 6920.8715 71.9422 -81438.8687 592.6454 0.0000 0.0000 24395.3295 -37106.2318 310.0190 -61501.5612 -36932.0103 310.3364 -131.5792 -123.1503 350194.7400 -7.1583 -7.4531 LDB: ============= START OF LOAD BALANCING ============== 25319.3 LDB: ============== END OF LOAD BALANCING =============== 25319.3 LDB: =============== DONE WITH MIGRATION ================ 25319.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25319.6 LDB: Largest compute 1084 load 0.040117 is 12.2% of average load 0.329460 LDB: Average compute 0.011265 is 3.4% of average load 0.329460 LDB: TIME 25319.7 LOAD: AVG 0.32946 MAX 0.360084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25319.7 LOAD: AVG 0.32946 MAX 0.360084 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25319.7 LOAD: AVG 0.32946 MAX 0.347367 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25319.7 LDB: =============== DONE WITH MIGRATION ================ 25319.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41419000 24.3593 244.184 -189.524 244.184 -479.112 -231.011 -189.524 -231.011 48.8939 GPRESSURE: 41419000 37.6046 78.0514 -202.048 109.068 -589.306 -226.929 -84.3618 -267.505 209.591 PRESSAVG: 41419000 25.343 20.894 -9.10804 20.894 -17.9448 20.0276 -9.10804 20.0276 6.4547 GPRESSAVG: 41419000 26.5873 20.0158 -8.16139 20.0477 -18.6932 19.7719 -7.0974 22.3986 5.58259 TIMING: 41419000 CPU: 25321.4, 0.00927593/step Wall: 25321.4, 0.00927593/step, 22.1102 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41419000 1910.1635 10419.9135 6863.7641 89.6459 -81502.1446 641.2773 0.0000 0.0000 24251.5668 -37325.8134 308.1921 -61577.3802 -37147.1260 308.6993 -135.2862 -114.0368 351633.9811 4.6176 4.4922 PRESSURE: 41419500 -220.39 -504.775 -247.916 -504.775 -759.646 2.05461 -247.916 2.05461 -92.4785 GPRESSURE: 41419500 -154.329 -290.991 -210.306 -314.204 -808.112 -182.261 -276.856 43.515 -62.574 PRESSAVG: 41419500 21.8086 5.52293 -26.557 5.52293 -64.8388 4.5364 -26.557 4.5364 -11.6002 GPRESSAVG: 41419500 21.7091 5.79849 -27.5367 6.63981 -63.2424 4.59868 -25.9271 3.77352 -11.9182 TIMING: 41419500 CPU: 25326.1, 0.00927516/step Wall: 25326.1, 0.00927516/step, 22.1071 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41419500 1904.5330 10553.2762 6870.5447 86.8348 -81381.9505 326.2033 0.0000 0.0000 24468.2282 -37172.3303 310.9454 -61640.5585 -36998.5746 308.9215 -357.5048 -341.6718 349893.4072 -18.2101 -17.8172 WRITING COORDINATES TO DCD FILE AT STEP 41420000 WRITING COORDINATES TO RESTART FILE AT STEP 41420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41420000 281.782 -108.79 18.5013 -108.79 -177.491 162.377 18.5013 162.377 -178.303 GPRESSURE: 41420000 232.445 -28.4506 -17.6593 -305.415 -166.587 135.456 98.6781 -4.31899 -74.1178 PRESSAVG: 41420000 52.3346 -44.3016 18.9115 -44.3016 -9.04485 8.4184 18.9115 8.4184 33.623 GPRESSAVG: 41420000 51.2111 -44.1389 16.6524 -46.3544 -8.29231 7.01013 17.7823 8.41829 33.3318 TIMING: 41420000 CPU: 25330.7, 0.00929929/step Wall: 25330.7, 0.00929929/step, 22.1633 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41420000 1874.6965 10376.0995 6907.2486 91.7113 -81427.0054 586.2469 0.0000 0.0000 24376.5560 -37214.4467 309.7804 -61591.0027 -37043.5316 310.1646 -24.6708 -2.7535 350617.1618 25.6376 25.4168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41420000 LDB: ============= START OF LOAD BALANCING ============== 25334.1 LDB: ============== END OF LOAD BALANCING =============== 25334.1 LDB: =============== DONE WITH MIGRATION ================ 25334.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25334.5 LDB: Largest compute 1140 load 0.040968 is 12.5% of average load 0.327960 LDB: Average compute 0.011206 is 3.4% of average load 0.327960 LDB: TIME 25334.5 LOAD: AVG 0.32796 MAX 0.362561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25334.5 LOAD: AVG 0.32796 MAX 0.362561 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25334.5 LOAD: AVG 0.32796 MAX 0.345558 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25334.5 LDB: =============== DONE WITH MIGRATION ================ 25334.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41420500 -416.779 -290.95 -433.638 -290.95 -159.416 27.2318 -433.638 27.2318 174.114 GPRESSURE: 41420500 -492.247 -318.43 -315.493 -225.661 -74.3376 1.75826 -334.271 1.87553 220.053 PRESSAVG: 41420500 -28.5989 -33.3407 -3.44343 -33.3407 14.565 -57.3162 -3.44343 -57.3162 17.7216 GPRESSAVG: 41420500 -26.8691 -34.1838 -1.4333 -32.0046 15.5069 -57.4687 -5.14048 -55.5328 16.6089 TIMING: 41420500 CPU: 25335.4, 0.009287/step Wall: 25335.4, 0.009287/step, 22.1327 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41420500 1899.6213 10424.6984 6877.8333 92.4318 -81564.6289 689.4392 0.0000 0.0000 24322.5961 -37258.0087 309.0947 -61580.6049 -37077.1641 309.8185 -134.0267 -115.5105 352629.4887 1.2292 1.7489 PRESSURE: 41421000 177.666 225.235 157.504 225.235 413.241 200.449 157.504 200.449 -421.914 GPRESSURE: 41421000 88.7099 297.936 141.324 149.852 482.695 301.234 147.437 163.144 -374.067 PRESSAVG: 41421000 -17.5908 28.5051 -29.2227 28.5051 -36.2803 25.8382 -29.2227 25.8382 -2.52234 GPRESSAVG: 41421000 -15.5986 28.2949 -29.9966 27.9967 -38.2124 28.1782 -29.6426 23.7733 -2.88422 TIMING: 41421000 CPU: 25340, 0.00929417/step Wall: 25340, 0.00929417/step, 22.1485 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41421000 1847.0159 10529.2257 6903.7835 89.8486 -81376.6392 501.0158 0.0000 0.0000 24697.1163 -36808.6334 313.8542 -61505.7497 -36639.4089 310.2897 56.3309 65.7795 350770.6636 -18.7978 -18.8984 PRESSURE: 41421500 59.5602 -347.271 326.882 -347.271 735.471 -36.4658 326.882 -36.4658 146.679 GPRESSURE: 41421500 264.12 -329.978 137.048 -394.764 654.09 -9.90468 321.709 -53.2471 208.642 PRESSAVG: 41421500 27.8451 36.1681 44.5519 36.1681 -39.3951 14.0039 44.5519 14.0039 -15.4623 GPRESSAVG: 41421500 27.0993 34.268 42.967 35.4704 -38.2035 11.7648 44.1037 13.2408 -16.2331 TIMING: 41421500 CPU: 25344.7, 0.0093206/step Wall: 25344.7, 0.0093206/step, 22.2102 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41421500 1930.6304 10377.1460 6928.7954 79.0275 -81454.9426 579.8633 0.0000 0.0000 24446.0074 -37113.4726 310.6630 -61559.4800 -36934.4476 310.7010 313.9033 375.6175 350328.6509 -9.0041 -9.1125 LDB: ============= START OF LOAD BALANCING ============== 25349 LDB: ============== END OF LOAD BALANCING =============== 25349 LDB: =============== DONE WITH MIGRATION ================ 25349 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25349.4 LDB: Largest compute 732 load 0.042006 is 12.7% of average load 0.330737 LDB: Average compute 0.011235 is 3.4% of average load 0.330737 LDB: TIME 25349.4 LOAD: AVG 0.330737 MAX 0.353899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25349.4 LOAD: AVG 0.330737 MAX 0.353899 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25349.4 LOAD: AVG 0.330737 MAX 0.348037 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25349.4 LDB: =============== DONE WITH MIGRATION ================ 25349.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41422000 -581.179 -397.637 -296.245 -397.637 49.916 91.3345 -296.245 91.3345 -460.987 GPRESSURE: 41422000 -650.589 -426.865 -422.278 -298.411 -27.1932 -45.405 -143.583 195.152 -247.772 PRESSAVG: 41422000 50.8769 -32.1348 61.8289 -32.1348 -11.57 -12.0518 61.8289 -12.0518 -17.1833 GPRESSAVG: 41422000 50.398 -30.242 61.9923 -32.2688 -12.6513 -12.4197 62.7572 -12.6075 -17.3859 TIMING: 41422000 CPU: 25349.3, 0.00928767/step Wall: 25349.3, 0.00928767/step, 22.1305 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41422000 1937.3982 10525.8829 6922.9125 80.8846 -81527.9804 690.5800 0.0000 0.0000 24476.3769 -36893.9454 311.0490 -61370.3222 -36717.1642 310.8306 -330.7502 -308.5183 350694.6036 7.3745 6.7869 PRESSURE: 41422500 -107.853 409.417 -482.54 409.417 -732.146 -52.1406 -482.54 -52.1406 293.88 GPRESSURE: 41422500 -72.6334 415.868 -330.567 454.094 -605.948 -49.5699 -412.15 42.3949 223.021 PRESSAVG: 41422500 84.1612 -9.45829 35.0704 -9.45829 -17.653 37.4736 35.0704 37.4736 16.128 GPRESSAVG: 41422500 84.2617 -8.93336 36.6187 -8.75041 -19.4392 37.0429 36.119 36.2566 15.4124 TIMING: 41422500 CPU: 25354, 0.00927458/step Wall: 25354, 0.00927457/step, 22.098 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41422500 1915.3798 10399.2635 6884.3933 95.2271 -81521.2593 823.7169 0.0000 0.0000 24461.1581 -36942.1204 310.8556 -61403.2786 -36771.5423 311.4932 -182.0399 -151.8536 349922.2873 27.5454 26.7450 PRESSURE: 41423000 267.802 -83.3307 -262.573 -83.3307 51.2946 124.706 -262.573 124.706 273.123 GPRESSURE: 41423000 231.979 -51.338 -178.232 -20.0366 115.832 46.1149 -25.9236 130.032 302.692 PRESSAVG: 41423000 48.2825 28.7791 70.4824 28.7791 11.4449 4.97074 70.4824 4.97074 5.93368 GPRESSAVG: 41423000 49.0355 28.1142 71.0776 26.2113 10.3525 6.28221 69.436 5.07595 5.38414 TIMING: 41423000 CPU: 25358.6, 0.00926654/step Wall: 25358.6, 0.00926654/step, 22.0775 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41423000 1922.1147 10541.2229 6874.4367 97.5762 -81319.1006 567.0193 0.0000 0.0000 24451.9388 -36864.7919 310.7384 -61316.7307 -36683.6029 310.9230 197.4063 216.8344 349822.4807 21.8870 21.5907 LDB: ============= START OF LOAD BALANCING ============== 25363.8 LDB: ============== END OF LOAD BALANCING =============== 25363.8 LDB: =============== DONE WITH MIGRATION ================ 25363.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25364.2 LDB: Largest compute 166 load 0.042342 is 12.8% of average load 0.330501 LDB: Average compute 0.011257 is 3.4% of average load 0.330501 LDB: TIME 25364.2 LOAD: AVG 0.330501 MAX 0.355561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25364.2 LOAD: AVG 0.330501 MAX 0.355561 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25364.2 LOAD: AVG 0.330501 MAX 0.348232 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25364.2 LDB: =============== DONE WITH MIGRATION ================ 25364.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41423500 207.773 185.989 467.349 185.989 226.708 -1.36824 467.349 -1.36824 -5.5811 GPRESSURE: 41423500 126.161 95.062 401.145 215.171 260.324 -3.95986 493.718 -31.0682 101.46 PRESSAVG: 41423500 13.5924 14.4643 40.5395 14.4643 -34.7953 25.9851 40.5395 25.9851 -15.1277 GPRESSAVG: 41423500 13.7307 14.3495 39.5412 15.864 -34.3005 25.6409 40.8954 26.8355 -15.0847 TIMING: 41423500 CPU: 25363.2, 0.00929463/step Wall: 25363.2, 0.00929463/step, 22.1432 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41423500 1909.5034 10516.8362 6909.3665 92.2425 -81406.9175 648.4748 0.0000 0.0000 24458.4179 -36872.0762 310.8208 -61330.4941 -36686.9943 310.9712 142.9668 162.6484 349097.2923 -12.1102 -11.8848 PRESSURE: 41424000 328.203 -63.4587 172.344 -63.4587 -171.937 327.21 172.344 327.21 222.918 GPRESSURE: 41424000 257.266 -201.585 82.4293 -8.18443 -140.721 407.171 245.36 339.474 318.047 PRESSAVG: 41424000 -29.8489 -31.2794 -0.435064 -31.2794 39.8628 68.0408 -0.435064 68.0408 6.1907 GPRESSAVG: 41424000 -31.4603 -30.633 -0.0270064 -32.9667 37.838 68.8244 -0.778174 66.7641 4.77867 TIMING: 41424000 CPU: 25367.9, 0.00923559/step Wall: 25367.9, 0.00923559/step, 22.0012 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41424000 1890.8367 10565.3499 6925.1234 90.0164 -81443.9859 613.2375 0.0000 0.0000 24320.5721 -37038.8501 309.0690 -61359.4222 -36862.0665 310.1676 126.3943 144.8640 351048.0155 5.4015 3.7188 PRESSURE: 41424500 315.078 -125.165 -166.593 -125.165 358.964 -53.8303 -166.593 -53.8303 143.032 GPRESSURE: 41424500 395.893 -82.3698 -214.756 -186.967 272.216 51.6468 -130.765 -129.202 185.601 PRESSAVG: 41424500 0.094767 0.412385 -29.7498 0.412385 56.0139 43.3311 -29.7498 43.3311 1.34842 GPRESSAVG: 41424500 0.593481 -1.20601 -28.9847 -0.109201 55.5207 42.2948 -31.6797 43.5988 2.34927 TIMING: 41424500 CPU: 25372.5, 0.00924393/step Wall: 25372.5, 0.00924393/step, 22.0198 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41424500 1861.3373 10358.3344 6929.5251 102.4977 -81399.2011 481.6101 0.0000 0.0000 24458.7626 -37207.1340 310.8251 -61665.8966 -37030.8180 309.8398 272.3581 284.5700 349806.9895 19.1524 19.4878 LDB: ============= START OF LOAD BALANCING ============== 25378.7 LDB: ============== END OF LOAD BALANCING =============== 25378.7 LDB: =============== DONE WITH MIGRATION ================ 25378.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25379 LDB: Largest compute 282 load 0.042639 is 13.0% of average load 0.328984 LDB: Average compute 0.011230 is 3.4% of average load 0.328984 LDB: TIME 25379 LOAD: AVG 0.328984 MAX 0.352594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25379 LOAD: AVG 0.328984 MAX 0.352594 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25379 LOAD: AVG 0.328984 MAX 0.346768 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25379 LDB: =============== DONE WITH MIGRATION ================ 25379 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41425000 WRITING COORDINATES TO RESTART FILE AT STEP 41425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41425000 -384.075 157.837 463.121 157.837 81.7487 208.634 463.121 208.634 190.736 GPRESSURE: 41425000 -307.816 256.576 414.934 112.671 115.185 105.716 203.354 259.35 232.106 PRESSAVG: 41425000 43.2416 -14.8422 -32.5738 -14.8422 -12.5601 80.0652 -32.5738 80.0652 -17.7886 GPRESSAVG: 41425000 43.4058 -14.2312 -29.5176 -15.6614 -12.4011 79.6964 -32.3907 77.3029 -17.1579 TIMING: 41425000 CPU: 25377.1, 0.00931033/step Wall: 25377.1, 0.00931033/step, 22.1767 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41425000 1948.8197 10407.2174 6845.0034 91.3374 -81659.4893 758.2202 0.0000 0.0000 24473.4169 -37135.4743 311.0114 -61608.8912 -36953.9853 310.2061 -37.1967 13.1582 350352.1720 4.2976 4.6156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41425000 PRESSURE: 41425500 174.578 258.672 -107.423 258.672 451.496 35.6821 -107.423 35.6821 -31.4937 GPRESSURE: 41425500 460.517 170.188 -53.7317 116.492 252.098 -14.3402 16.8326 8.01032 -12.7314 PRESSAVG: 41425500 19.7106 -41.2014 -0.430319 -41.2014 -9.73124 7.50256 -0.430319 7.50256 -24.0974 GPRESSAVG: 41425500 18.9613 -42.4139 -2.28068 -42.5791 -9.83871 9.15807 1.11363 8.33199 -26.7244 TIMING: 41425500 CPU: 25381.8, 0.00923111/step Wall: 25381.8, 0.00923111/step, 21.9867 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41425500 1882.6843 10330.0315 6882.5884 102.2561 -81422.6737 701.1896 0.0000 0.0000 24562.5762 -36961.3476 312.1444 -61523.9237 -36782.2211 310.7418 198.1935 233.2947 350276.4229 -4.7060 -5.8673 PRESSURE: 41426000 -372.034 -15.4739 147.616 -15.4739 -540.294 447.344 147.616 447.344 313.165 GPRESSURE: 41426000 -267.53 -273.689 172.346 -57.2033 -458.182 309.798 185.221 492.343 168.649 PRESSAVG: 41426000 15.5477 -10.3013 -16.1755 -10.3013 -45.7857 -27.9264 -16.1755 -27.9264 -14.5677 GPRESSAVG: 41426000 15.7163 -11.8632 -15.0207 -10.6592 -47.1893 -29.1028 -14.103 -28.5998 -14.5469 TIMING: 41426000 CPU: 25386.4, 0.00922302/step Wall: 25386.4, 0.00922302/step, 21.9662 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41426000 1940.8258 10339.3558 6912.2423 95.0088 -81392.7913 592.1623 0.0000 0.0000 24550.4788 -36962.7175 311.9907 -61513.1963 -36792.4533 310.7037 -199.7209 -185.6874 350762.6209 -14.9353 -15.3400 PRESSURE: 41426500 1258.37 136.102 -194.897 136.102 587.416 9.39242 -194.897 9.39242 86.6433 GPRESSURE: 41426500 1206.46 40.1119 -307.954 113.82 632.454 175.744 -296.834 -20.2597 164.518 PRESSAVG: 41426500 -8.35652 32.5321 -26.4101 32.5321 24.4847 -13.1458 -26.4101 -13.1458 -9.35754 GPRESSAVG: 41426500 -7.26239 31.2101 -26.8384 32.7194 25.049 -12.097 -26.0624 -12.5665 -8.85601 TIMING: 41426500 CPU: 25391, 0.00927005/step Wall: 25391, 0.00927005/step, 22.0769 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41426500 1849.2361 10481.9316 6886.9989 105.3658 -81957.5595 1036.4150 0.0000 0.0000 24278.5805 -37319.0316 308.5354 -61597.6121 -37155.3785 309.4036 644.1424 667.8104 349602.2756 2.2569 2.9769 LDB: ============= START OF LOAD BALANCING ============== 25393.5 LDB: ============== END OF LOAD BALANCING =============== 25393.5 LDB: =============== DONE WITH MIGRATION ================ 25393.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25393.8 LDB: Largest compute 1084 load 0.042940 is 13.0% of average load 0.329468 LDB: Average compute 0.011222 is 3.4% of average load 0.329468 LDB: TIME 25393.8 LOAD: AVG 0.329468 MAX 0.353608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25393.8 LOAD: AVG 0.329468 MAX 0.353608 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25393.8 LOAD: AVG 0.329468 MAX 0.346499 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25393.8 LDB: =============== DONE WITH MIGRATION ================ 25393.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41427000 -222.855 -3.27666 -480.237 -3.27666 76.19 -68.5301 -480.237 -68.5301 -266.88 GPRESSURE: 41427000 -118.802 -84.3804 -390.994 -12.8098 99.5585 -122.829 -301.958 -63.6404 -334.797 PRESSAVG: 41427000 23.7993 26.9815 27.0283 26.9815 -25.8997 -16.7743 27.0283 -16.7743 -2.54272 GPRESSAVG: 41427000 24.9821 26.6653 25.0743 26.6242 -26.2124 -15.4279 27.2293 -17.6393 -2.53539 TIMING: 41427000 CPU: 25395.7, 0.00929108/step Wall: 25395.7, 0.00929108/step, 22.1257 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41427000 1892.7801 10320.5093 6897.9784 89.1560 -81695.2058 863.4515 0.0000 0.0000 24300.4144 -37330.9159 308.8128 -61631.3303 -37151.1959 308.7645 -137.8481 -118.0134 351369.0763 -1.5477 -1.2552 PRESSURE: 41427500 -22.9012 220.649 45.8549 220.649 -52.1869 27.6739 45.8549 27.6739 269.582 GPRESSURE: 41427500 -16.77 221.389 34.0169 96.9085 50.0707 -279.492 -4.37393 211.824 154.657 PRESSAVG: 41427500 15.8526 -11.5745 -39.3255 -11.5745 -31.5444 -1.85146 -39.3255 -1.85146 15.937 GPRESSAVG: 41427500 15.8873 -12.6614 -40.478 -9.94287 -30.0999 -1.82571 -37.9176 -0.497214 18.4887 TIMING: 41427500 CPU: 25400.3, 0.00924152/step Wall: 25400.3, 0.00924152/step, 22.0064 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41427500 1871.5025 10524.3709 6847.9787 93.8455 -81863.6513 800.2330 0.0000 0.0000 24463.1690 -37262.5517 310.8811 -61725.7207 -37085.9306 309.1659 64.8312 62.6527 349657.8496 0.0817 1.4253 PRESSURE: 41428000 -236.621 -36.0763 -469.919 -36.0763 -613.559 208.426 -469.919 208.426 -93.3867 GPRESSURE: 41428000 -229.857 -140.594 -220.743 11.7158 -601.009 54.1125 -410.809 441.703 -106.039 PRESSAVG: 41428000 9.17445 -5.75195 -47.5179 -5.75195 41.0497 1.96282 -47.5179 1.96282 -12.537 GPRESSAVG: 41428000 9.42248 -6.69995 -47.5533 -6.9789 41.4446 1.2976 -49.8502 1.21735 -11.1219 TIMING: 41428000 CPU: 25404.9, 0.00923858/step Wall: 25404.9, 0.00923858/step, 21.9981 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41428000 1950.5037 10536.1168 6820.4712 87.6817 -81462.2063 563.8864 0.0000 0.0000 24421.5638 -37081.9827 310.3524 -61503.5465 -36911.0389 310.4843 -314.5220 -312.3017 349530.0313 12.5624 13.2484 LDB: ============= START OF LOAD BALANCING ============== 25408.3 LDB: ============== END OF LOAD BALANCING =============== 25408.3 LDB: =============== DONE WITH MIGRATION ================ 25408.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25408.6 LDB: Largest compute 732 load 0.043095 is 13.1% of average load 0.329741 LDB: Average compute 0.011229 is 3.4% of average load 0.329741 LDB: TIME 25408.6 LOAD: AVG 0.329741 MAX 0.35199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25408.6 LOAD: AVG 0.329741 MAX 0.35199 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25408.6 LOAD: AVG 0.329741 MAX 0.346926 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25408.6 LDB: =============== DONE WITH MIGRATION ================ 25408.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41428500 -67.8188 -238.721 239.369 -238.721 -488.729 -172.468 239.369 -172.468 -81.2796 GPRESSURE: 41428500 -86.5355 -143.4 225.987 -130.884 -370.438 -298.768 -101.879 -136.058 -100.897 PRESSAVG: 41428500 23.3614 10.2113 19.5384 10.2113 -4.34657 63.3655 19.5384 63.3655 7.13633 GPRESSAVG: 41428500 24.5382 12.0695 19.376 8.30723 -4.81709 65.2342 20.9565 62.6618 7.00699 TIMING: 41428500 CPU: 25409.5, 0.00922775/step Wall: 25409.5, 0.00922774/step, 21.971 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41428500 1986.9380 10473.2304 6886.4839 81.7033 -81328.7888 613.5994 0.0000 0.0000 24284.4667 -37002.3671 308.6102 -61286.8338 -36819.6620 310.0159 -212.6090 -185.9566 349880.6607 8.7171 8.9094 PRESSURE: 41429000 681.769 -48.4867 113.328 -48.4867 -516.149 -187.017 113.328 -187.017 -316.244 GPRESSURE: 41429000 492.376 -288.737 -36.9707 -73.7141 -301.062 -147.074 92.8857 -211.65 -239.814 PRESSAVG: 41429000 -55.5726 -20.1735 -6.08529 -20.1735 12.6842 33.7146 -6.08529 33.7146 1.26057 GPRESSAVG: 41429000 -55.6636 -21.3133 -5.14811 -20.1487 10.4641 32.6542 -5.44544 31.9982 3.02135 TIMING: 41429000 CPU: 25414.2, 0.00932063/step Wall: 25414.2, 0.00932063/step, 22.1909 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41429000 1926.6478 10395.9475 6857.0337 87.7472 -81247.8439 541.1932 0.0000 0.0000 24368.2599 -37071.0146 309.6750 -61439.2745 -36894.4364 310.3096 -50.2079 -16.1663 350881.3529 -13.8760 -14.0594 PRESSURE: 41429500 139.981 -182.138 -106.112 -182.138 429.356 -525.5 -106.112 -525.5 51.7651 GPRESSURE: 41429500 152.153 -261.033 -69.383 -137.691 320.896 -289.535 -136.901 -226.454 190.861 PRESSAVG: 41429500 -6.99386 -47.2011 2.38978 -47.2011 -39.0934 6.87862 2.38978 6.87862 -16.3 GPRESSAVG: 41429500 -6.27143 -48.0299 3.14325 -45.446 -39.2754 8.12829 1.88731 5.78676 -16.5473 TIMING: 41429500 CPU: 25418.8, 0.00925606/step Wall: 25418.8, 0.00925606/step, 22.0359 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41429500 1874.6825 10391.1298 6873.0758 84.2227 -81569.1319 752.2426 0.0000 0.0000 24535.6128 -37058.1658 311.8018 -61593.7786 -36879.4106 309.9845 207.0340 221.3032 350885.4673 -20.7957 -20.6980 LDB: ============= START OF LOAD BALANCING ============== 25423.1 LDB: ============== END OF LOAD BALANCING =============== 25423.1 LDB: =============== DONE WITH MIGRATION ================ 25423.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25423.5 LDB: Largest compute 732 load 0.043910 is 13.4% of average load 0.328292 LDB: Average compute 0.011203 is 3.4% of average load 0.328292 LDB: TIME 25423.5 LOAD: AVG 0.328292 MAX 0.35103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25423.5 LOAD: AVG 0.328292 MAX 0.35103 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25423.5 LOAD: AVG 0.328292 MAX 0.346124 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25423.5 LDB: =============== DONE WITH MIGRATION ================ 25423.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41430000 WRITING COORDINATES TO RESTART FILE AT STEP 41430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41430000 319.356 -103.802 -58.3358 -103.802 136.553 48.8551 -58.3358 48.8551 798.439 GPRESSURE: 41430000 375.462 54.2162 -135.976 -14.2673 47.9723 -40.0524 -39.4099 -139.71 925.772 PRESSAVG: 41430000 41.1274 -10.8451 14.7972 -10.8451 -103.975 59.0429 14.7972 59.0429 -18.8266 GPRESSAVG: 41430000 42.4353 -12.0511 15.0181 -9.31549 -103.967 59.3063 15.41 58.8393 -17.9694 TIMING: 41430000 CPU: 25423.5, 0.00934811/step Wall: 25423.5, 0.00934811/step, 22.2537 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41430000 1868.5321 10580.0587 6842.7162 90.0403 -81735.3886 877.9010 0.0000 0.0000 24375.6514 -37100.4889 309.7690 -61476.1403 -36931.8804 309.8423 418.1160 449.7356 349647.2998 -27.2248 -26.5005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41430000 PRESSURE: 41430500 86.8237 132.019 12.7623 132.019 -161.847 223.534 12.7623 223.534 451.607 GPRESSURE: 41430500 100.782 155.349 -46.8373 18.0863 -311.793 96.1735 72.9777 294.346 680.648 PRESSAVG: 41430500 63.708 41.6434 -39.2527 41.6434 -16.9611 6.43164 -39.2527 6.43164 -36.1357 GPRESSAVG: 41430500 64.7318 40.9577 -39.3322 41.4993 -17.3265 6.38111 -38.8565 4.99968 -36.2876 TIMING: 41430500 CPU: 25428.2, 0.00937991/step Wall: 25428.2, 0.00937991/step, 22.3281 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41430500 1859.9259 10457.7638 6867.3041 88.9060 -81527.9773 604.9486 0.0000 0.0000 24311.2753 -37337.8535 308.9509 -61649.1288 -37149.6807 310.0216 125.5279 156.5458 349119.7676 3.5371 3.7059 PRESSURE: 41431000 201.782 -352.961 171.823 -352.961 482.149 45.1353 171.823 45.1353 -85.2976 GPRESSURE: 41431000 260.437 -265.035 331.408 -496.595 356.589 58.6978 82.0496 148.134 -5.77643 PRESSAVG: 41431000 32.2432 15.0971 -7.5157 15.0971 -32.2987 3.29208 -7.5157 3.29208 20.763 GPRESSAVG: 41431000 31.7002 15.4932 -6.28957 16.1208 -32.4023 1.75716 -8.4641 3.57201 21.3253 TIMING: 41431000 CPU: 25432.8, 0.00929481/step Wall: 25432.8, 0.00929481/step, 22.1242 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41431000 1909.7222 10526.9481 6902.2164 85.0652 -81900.8940 807.5614 0.0000 0.0000 24337.0575 -37332.3231 309.2785 -61669.3806 -37152.7459 309.2986 199.5444 203.7497 349387.4209 6.9025 6.8744 LDB: ============= START OF LOAD BALANCING ============== 25438 LDB: ============== END OF LOAD BALANCING =============== 25438 LDB: =============== DONE WITH MIGRATION ================ 25438.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25438.4 LDB: Largest compute 798 load 0.041846 is 12.7% of average load 0.330433 LDB: Average compute 0.011289 is 3.4% of average load 0.330433 LDB: TIME 25438.4 LOAD: AVG 0.330433 MAX 0.355416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25438.4 LOAD: AVG 0.330433 MAX 0.355416 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25438.4 LOAD: AVG 0.330433 MAX 0.348298 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25438.4 LDB: =============== DONE WITH MIGRATION ================ 25438.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41431500 -516.028 353.679 -1.0842 353.679 -399.806 -172.283 -1.0842 -172.283 -1158.92 GPRESSURE: 41431500 -517.58 317.573 -106.025 299.561 -366.471 -264.775 -219.75 -149.917 -1099.05 PRESSAVG: 41431500 30.1679 21.6691 17.2971 21.6691 -9.05699 4.39705 17.2971 4.39705 34.7134 GPRESSAVG: 41431500 30.8809 20.0063 17.4844 23.0266 -11.148 4.68085 15.3633 3.77484 33.3416 TIMING: 41431500 CPU: 25437.4, 0.00928825/step Wall: 25437.4, 0.00928825/step, 22.1073 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41431500 1975.9194 10377.5128 6881.4104 102.9027 -81418.5140 637.1415 0.0000 0.0000 24459.5369 -36984.0901 310.8350 -61443.6271 -36809.5680 309.3743 -691.5852 -661.0336 350237.7547 18.6081 17.6915 PRESSURE: 41432000 843.221 217.957 260.563 217.957 15.7419 -343.121 260.563 -343.121 -19.4972 GPRESSURE: 41432000 756.546 327.726 137.692 101.997 60.4144 -344.935 170.281 -257.81 46.9319 PRESSAVG: 41432000 7.84026 -22.9397 -49.6908 -22.9397 -14.5823 95.6881 -49.6908 95.6881 -2.47193 GPRESSAVG: 41432000 6.85001 -20.9041 -50.1417 -23.9285 -12.9673 94.0382 -50.0161 94.4821 -2.86106 TIMING: 41432000 CPU: 25442.1, 0.00927491/step Wall: 25442.1, 0.00927491/step, 22.0743 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41432000 1949.3993 10343.5116 6853.6130 87.1350 -81482.1951 814.3091 0.0000 0.0000 24309.1192 -37125.1079 308.9235 -61434.2271 -36941.4417 309.7550 279.8219 287.9642 351915.0376 -3.0713 -2.9928 PRESSURE: 41432500 188.116 -44.8825 219.734 -44.8825 150.544 -18.4023 219.734 -18.4023 61.7555 GPRESSURE: 41432500 249.02 0.10776 51.1553 -42.6998 154.921 79.4089 -46.8372 52.2319 97.1417 PRESSAVG: 41432500 -48.115 -29.7966 4.22184 -29.7966 28.3613 -9.232 4.22184 -9.232 13.9624 GPRESSAVG: 41432500 -48.7664 -30.7228 3.07505 -29.3811 28.4842 -8.31365 5.04793 -8.45027 13.2346 TIMING: 41432500 CPU: 25446.7, 0.00924928/step Wall: 25446.7, 0.00924929/step, 22.012 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41432500 1887.5307 10471.1404 6887.7757 88.2313 -81397.3105 758.1569 0.0000 0.0000 24250.3281 -37054.1474 308.1763 -61304.4755 -36870.7695 309.1147 133.4720 167.0275 351974.5479 -1.9304 -2.3492 LDB: ============= START OF LOAD BALANCING ============== 25452.9 LDB: ============== END OF LOAD BALANCING =============== 25452.9 LDB: =============== DONE WITH MIGRATION ================ 25452.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25453.3 LDB: Largest compute 1766 load 0.041008 is 12.5% of average load 0.329075 LDB: Average compute 0.011221 is 3.4% of average load 0.329075 LDB: TIME 25453.3 LOAD: AVG 0.329075 MAX 0.358869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25453.3 LOAD: AVG 0.329075 MAX 0.358869 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25453.3 LOAD: AVG 0.329075 MAX 0.346116 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25453.3 LDB: =============== DONE WITH MIGRATION ================ 25453.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41433000 -36.8334 82.9509 45.6621 82.9509 -267.173 -71.2061 45.6621 -71.2061 -548.442 GPRESSURE: 41433000 54.9399 112.683 130.183 261.756 -221.076 47.8083 -26.5627 -145.795 -652.621 PRESSAVG: 41433000 15.3552 99.4404 36.705 99.4404 38.6479 -46.0735 36.705 -46.0735 25.2326 GPRESSAVG: 41433000 15.1675 100.249 37.0115 99.6406 38.0935 -46.9879 35.9113 -47.1365 25.4381 TIMING: 41433000 CPU: 25451.4, 0.00934092/step Wall: 25451.4, 0.00934092/step, 22.2288 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41433000 1955.3173 10442.0461 6908.9572 95.3257 -81566.7779 749.5438 0.0000 0.0000 24535.8838 -36879.7040 311.8052 -61415.5877 -36693.8823 310.0785 -284.1494 -272.9191 350856.2624 26.4119 26.2330 PRESSURE: 41433500 -117.676 134.108 62.6045 134.108 167.597 49.7733 62.6045 49.7733 -15.2982 GPRESSURE: 41433500 -122.786 244.656 120.626 263.365 152.743 -170.827 66.4245 91.6045 -20.9365 PRESSAVG: 41433500 44.0915 8.46969 2.92179 8.46969 -66.696 41.3264 2.92179 41.3264 -17.9359 GPRESSAVG: 41433500 42.6732 8.2466 1.44283 9.45375 -65.6026 40.805 1.85372 41.8206 -17.6799 TIMING: 41433500 CPU: 25456, 0.0092817/step Wall: 25456, 0.0092817/step, 22.0866 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41433500 1945.3808 10556.8364 6935.3337 89.7069 -81266.4544 578.6546 0.0000 0.0000 24342.0559 -36818.4861 309.3420 -61160.5420 -36632.3531 311.0413 11.5410 3.0068 351679.9612 -13.5135 -13.5364 PRESSURE: 41434000 -151.412 -183.01 91.6653 -183.01 135.854 224.567 91.6653 224.567 -734.156 GPRESSURE: 41434000 -163.342 -298.123 132.368 -89.2802 36.7816 116.713 -66.3624 224.744 -440.67 PRESSAVG: 41434000 37.9644 -30.9957 55.1076 -30.9957 -20.6273 47.0753 55.1076 47.0753 1.42138 GPRESSAVG: 41434000 39.5159 -29.7487 54.5213 -31.064 -20.2538 46.7527 55.2154 48.0677 2.09938 TIMING: 41434000 CPU: 25460.7, 0.00925739/step Wall: 25460.7, 0.00925739/step, 22.0274 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41434000 1902.3748 10382.7521 6943.7887 88.3991 -81468.8960 626.5433 0.0000 0.0000 24463.9754 -37061.0626 310.8914 -61525.0380 -36876.0152 310.2053 -249.9047 -189.0769 351711.6634 6.2528 7.1205 PRESSURE: 41434500 -80.3248 177.403 183.114 177.403 -673.534 184.814 183.114 184.814 -340.595 GPRESSURE: 41434500 -180.985 69.3711 66.5886 115.183 -629.868 174.483 187.511 298.635 -201.109 PRESSAVG: 41434500 29.338 31.9112 19.4831 31.9112 -39.3524 -16.2248 19.4831 -16.2248 -3.79977 GPRESSAVG: 41434500 28.8615 32.6103 19.9413 31.3679 -40.3439 -15.709 19.7685 -18.0818 -3.32027 TIMING: 41434500 CPU: 25465.3, 0.00923242/step Wall: 25465.3, 0.00923242/step, 21.9667 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41434500 1869.4583 10389.0991 6924.9409 111.3041 -81381.3910 538.7278 0.0000 0.0000 24314.8143 -37233.0465 308.9958 -61547.8609 -37053.4194 309.4456 -364.8180 -337.3208 352464.5518 -4.6047 -4.9342 LDB: ============= START OF LOAD BALANCING ============== 25467.7 LDB: ============== END OF LOAD BALANCING =============== 25467.7 LDB: =============== DONE WITH MIGRATION ================ 25467.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25468.1 LDB: Largest compute 3083 load 0.043329 is 13.2% of average load 0.327798 LDB: Average compute 0.011202 is 3.4% of average load 0.327798 LDB: TIME 25468.1 LOAD: AVG 0.327798 MAX 0.352786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25468.1 LOAD: AVG 0.327798 MAX 0.352786 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25468.1 LOAD: AVG 0.327798 MAX 0.345404 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25468.1 LDB: =============== DONE WITH MIGRATION ================ 25468.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41435000 WRITING COORDINATES TO RESTART FILE AT STEP 41435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41435000 256.632 195.776 -168.101 195.776 881.44 70.6105 -168.101 70.6105 232.861 GPRESSURE: 41435000 296.991 326.423 -272.752 68.2158 827.992 25.9079 135.029 -13.4941 314.428 PRESSAVG: 41435000 5.44775 65.0316 7.04505 65.0316 -29.0808 23.0601 7.04505 23.0601 8.28244 GPRESSAVG: 41435000 7.76395 64.8244 5.96887 65.5678 -30.0984 23.0726 6.4978 25.0148 8.52608 TIMING: 41435000 CPU: 25469.9, 0.00933678/step Wall: 25469.9, 0.00933678/step, 22.2137 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41435000 1869.7601 10412.7642 6875.4974 89.2610 -82104.3271 1166.4253 0.0000 0.0000 24470.4173 -37220.2018 310.9732 -61690.6191 -37043.3838 309.0099 456.9774 479.8039 350280.7492 -5.1169 -4.6028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41435000 PRESSURE: 41435500 566.721 -103.07 -39.8976 -103.07 263.952 277.543 -39.8976 277.543 338.289 GPRESSURE: 41435500 580.47 -83.8784 90.4849 -24.9877 417.838 119.347 -22.5723 360.605 310.37 PRESSAVG: 41435500 -29.0661 34.7143 10.1051 34.7143 24.4562 49.1359 10.1051 49.1359 -1.14434 GPRESSAVG: 41435500 -30.2272 33.2217 10.2769 34.9824 24.1834 49.3496 8.20545 49.3845 -0.283946 TIMING: 41435500 CPU: 25474.6, 0.0092683/step Wall: 25474.6, 0.0092683/step, 22.0495 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41435500 1878.8023 10437.3545 6883.1716 85.3065 -81543.0158 687.1104 0.0000 0.0000 24360.1590 -37211.1116 309.5721 -61571.2705 -37041.0668 309.1457 389.6542 436.2259 348955.5770 -1.9181 -2.1093 PRESSURE: 41436000 268.037 170.855 -142.598 170.855 -401.194 -314.119 -142.598 -314.119 -16.8655 GPRESSURE: 41436000 114.451 -178.057 -180.189 -72.9048 -313.413 -233.702 -180.636 -251.417 103.718 PRESSAVG: 41436000 -21.0456 9.06455 -69.3553 9.06455 -42.2503 30.6752 -69.3553 30.6752 38.7303 GPRESSAVG: 41436000 -21.4831 6.67581 -70.1057 11.8954 -42.0428 29.4832 -69.1493 29.0279 37.0553 TIMING: 41436000 CPU: 25479.2, 0.00926037/step Wall: 25479.2, 0.00926037/step, 22.0294 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41436000 1874.1417 10357.6624 6967.4618 92.0653 -81689.7432 697.3104 0.0000 0.0000 24443.0041 -37258.0975 310.6249 -61701.1016 -37079.2519 309.5932 -50.0076 -31.7480 349998.0444 -8.1886 -8.8235 LDB: ============= START OF LOAD BALANCING ============== 25482.6 LDB: ============== END OF LOAD BALANCING =============== 25482.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25482.6 LDB: ============= START OF LOAD BALANCING ============== 25483 LDB: Largest compute 1140 load 0.039913 is 12.1% of average load 0.329748 LDB: Average compute 0.011241 is 3.4% of average load 0.329748 LDB: TIME 25483 LOAD: AVG 0.329748 MAX 0.353842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25483 LOAD: AVG 0.329748 MAX 0.353842 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25483 LOAD: AVG 0.329748 MAX 0.346636 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25483 LDB: =============== DONE WITH MIGRATION ================ 25483 Info: useSync: 1 useProxySync: 0 PRESSURE: 41436500 -152.136 -66.5419 26.623 -66.5419 -213.794 -15.6381 26.623 -15.6381 834.456 GPRESSURE: 41436500 40.4098 -30.4752 -187.443 -15.7716 -284.409 -179.426 -40.5793 -232.905 725.685 PRESSAVG: 41436500 -36.1745 -16.3965 -19.3223 -16.3965 32.3437 52.9776 -19.3223 52.9776 -7.76486 GPRESSAVG: 41436500 -34.6124 -15.0363 -18.5941 -17.8486 29.6122 53.2586 -18.6248 51.6914 -7.40699 TIMING: 41436500 CPU: 25483.8, 0.00929523/step Wall: 25483.8, 0.00929523/step, 22.111 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41436500 1947.0057 10532.9188 6859.3947 98.7387 -81582.3541 778.4142 0.0000 0.0000 24365.5343 -37000.3478 309.6404 -61365.8821 -36831.7592 309.5574 156.1754 160.5622 351048.4273 -3.8652 -4.1357 PRESSURE: 41437000 -289.625 -15.7953 -69.9902 -15.7953 -273.452 35.3115 -69.9902 35.3115 -298.641 GPRESSURE: 41437000 -131.463 60.6098 -143.693 -117.992 -307.912 72.2396 43.5583 -7.68641 -367.023 PRESSAVG: 41437000 -25.6332 -45.0336 -8.35433 -45.0336 17.8172 49.0192 -8.35433 49.0192 4.85733 GPRESSAVG: 41437000 -25.0116 -43.7431 -8.25672 -44.3773 17.1891 48.9412 -7.46674 47.6056 4.03763 TIMING: 41437000 CPU: 25488.5, 0.009214/step Wall: 25488.5, 0.009214/step, 21.9165 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41437000 1871.1004 10536.9356 6867.8714 89.2098 -81173.4820 466.4332 0.0000 0.0000 24471.8625 -36870.0690 310.9916 -61341.9316 -36692.0913 309.7465 -287.2396 -268.7990 350688.3484 -0.9862 -1.2616 PRESSURE: 41437500 -313.936 44.7207 -95.6163 44.7207 160.08 -250.384 -95.6163 -250.384 404.473 GPRESSURE: 41437500 -212.458 9.53298 -118.075 -63.1193 196.68 -153.838 -173.328 -0.272375 299.852 PRESSAVG: 41437500 31.9213 -23.2782 -29.3121 -23.2782 4.02967 6.08086 -29.3121 6.08086 28.0348 GPRESSAVG: 41437500 29.9332 -22.6859 -29.4816 -25.2394 4.73072 3.78991 -30.8515 9.45491 28.9392 TIMING: 41437500 CPU: 25493.1, 0.00924307/step Wall: 25493.1, 0.00924307/step, 21.9844 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41437500 1929.5055 10419.7459 6949.2442 86.3780 -81477.9666 673.2596 0.0000 0.0000 24406.2397 -37013.5937 310.1577 -61419.8334 -36838.0203 309.5124 83.5389 94.6915 350857.0410 21.3286 21.2010 LDB: ============= START OF LOAD BALANCING ============== 25497.4 LDB: ============== END OF LOAD BALANCING =============== 25497.4 LDB: =============== DONE WITH MIGRATION ================ 25497.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25497.8 LDB: Largest compute 1140 load 0.042767 is 13.0% of average load 0.329118 LDB: Average compute 0.011212 is 3.4% of average load 0.329118 LDB: TIME 25497.8 LOAD: AVG 0.329118 MAX 0.360088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25497.8 LOAD: AVG 0.329118 MAX 0.360088 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25497.8 LOAD: AVG 0.329118 MAX 0.347002 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25497.8 LDB: =============== DONE WITH MIGRATION ================ 25497.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41438000 119.844 -103.301 29.3763 -103.301 247.689 183.988 29.3763 183.988 -13.8989 GPRESSURE: 41438000 98.4116 85.3713 -42.514 -218.583 309.126 178.315 5.02249 142.614 7.03273 PRESSAVG: 41438000 -11.1774 -11.6788 -51.2993 -11.6788 61.6897 -48.3062 -51.2993 -48.3062 -13.1724 GPRESSAVG: 41438000 -11.0846 -11.644 -52.3558 -11.4285 62.7086 -46.6096 -50.6473 -49.9962 -12.372 TIMING: 41438000 CPU: 25497.7, 0.00929289/step Wall: 25497.7, 0.00929289/step, 22.1016 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41438000 1927.7720 10542.3878 6944.4384 84.5830 -81516.9839 612.2949 0.0000 0.0000 24432.0779 -36973.4299 310.4860 -61405.5078 -36795.1810 311.3342 117.8780 138.1900 351291.1364 12.4466 13.0840 PRESSURE: 41438500 -460.21 -321.135 -312.49 -321.135 31.5292 -79.0592 -312.49 -79.0592 -22.0711 GPRESSURE: 41438500 -380.685 -253.752 -425.318 -242.307 76.3239 13.6489 -286.2 -83.104 -40.9374 PRESSAVG: 41438500 -43.0792 0.41264 24.7432 0.412639 17.0462 -26.7155 24.7432 -26.7155 -25.6407 GPRESSAVG: 41438500 -41.9231 0.0344645 24.8111 2.47874 15.983 -26.5019 23.8928 -26.5096 -24.7175 TIMING: 41438500 CPU: 25502.4, 0.00925574/step Wall: 25502.4, 0.00925574/step, 22.0119 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41438500 1901.9819 10408.7538 6916.1825 91.3229 -81417.4940 691.8645 0.0000 0.0000 24634.1392 -36773.2493 313.0538 -61407.3885 -36592.0809 311.0574 -150.2505 -115.0995 350993.4608 -17.2245 -16.8859 PRESSURE: 41439000 201.515 33.4299 49.1558 33.4299 -216.749 262.289 49.1558 262.289 -86.6565 GPRESSURE: 41439000 205.272 -129.778 -83.7352 119.09 -192.914 66.353 36.2095 60.5364 9.1018 PRESSAVG: 41439000 -15.5303 -22.1834 -6.63872 -22.1834 29.9724 -19.4976 -6.63872 -19.4976 -18.7067 GPRESSAVG: 41439000 -16.8703 -21.3798 -4.55206 -21.372 29.0642 -19.8394 -5.52593 -17.9666 -17.0019 TIMING: 41439000 CPU: 25507, 0.009296/step Wall: 25507, 0.009296/step, 22.1064 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41439000 1908.6664 10441.5140 6884.4347 83.7081 -81279.9921 652.0953 0.0000 0.0000 24674.7701 -36634.8035 313.5702 -61309.5736 -36444.4990 311.8497 -33.9635 7.1532 351774.5653 -1.4215 -1.6027 LDB: ============= START OF LOAD BALANCING ============== 25512.3 LDB: ============== END OF LOAD BALANCING =============== 25512.3 LDB: =============== DONE WITH MIGRATION ================ 25512.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25512.6 LDB: Largest compute 732 load 0.043580 is 13.3% of average load 0.327905 LDB: Average compute 0.011214 is 3.4% of average load 0.327905 LDB: TIME 25512.6 LOAD: AVG 0.327905 MAX 0.370498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25512.6 LOAD: AVG 0.327905 MAX 0.370498 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25512.6 LOAD: AVG 0.327905 MAX 0.345291 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25512.7 LDB: =============== DONE WITH MIGRATION ================ 25512.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41439500 79.2702 156.977 -366.123 156.977 -405.355 217.255 -366.123 217.255 127.11 GPRESSURE: 41439500 97.1722 248.968 -142.741 129.294 -349.237 305.013 -378.375 27.3465 122.597 PRESSAVG: 41439500 22.1848 46.3554 -57.8585 46.3554 -9.30312 37.8371 -57.8585 37.8371 33.9486 GPRESSAVG: 41439500 23.2374 47.2172 -56.883 45.334 -9.71755 37.6664 -55.7769 38.4272 31.7665 TIMING: 41439500 CPU: 25511.7, 0.00934686/step Wall: 25511.7, 0.00934686/step, 22.2261 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41439500 1914.0049 10432.1800 6955.8243 88.1056 -81552.8298 782.5627 0.0000 0.0000 24557.7752 -36822.3771 312.0834 -61380.1523 -36642.9976 311.3499 -66.3247 -43.1561 351070.4787 15.6101 15.0955 WRITING COORDINATES TO DCD FILE AT STEP 41440000 WRITING COORDINATES TO RESTART FILE AT STEP 41440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41440000 -182.526 284.061 -288.73 284.061 49.964 10.9584 -288.73 10.9584 286.287 GPRESSURE: 41440000 -59.7808 412.046 -370.849 288.714 30.4559 98.6834 -176.065 165.424 273.59 PRESSAVG: 41440000 -41.6643 2.3945 16.3426 2.3945 35.0114 -4.802 16.3426 -4.802 -16.1749 GPRESSAVG: 41440000 -41.1328 2.42756 15.454 3.12641 34.404 -5.55197 17.3139 -4.39561 -15.5876 TIMING: 41440000 CPU: 25516.3, 0.00933678/step Wall: 25516.3, 0.00933678/step, 22.2008 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41440000 1878.5736 10497.5721 6889.5611 85.9899 -81725.6974 635.5518 0.0000 0.0000 24429.0613 -37309.3876 310.4477 -61738.4489 -37135.3970 309.8364 51.2419 81.4216 349095.4515 -7.6092 -7.4388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41440000 PRESSURE: 41440500 -111.895 -46.1634 -99.4441 -46.1634 154.515 240.389 -99.4441 240.389 -253.587 GPRESSURE: 41440500 -262.817 -126.343 44.6044 -121.55 326.451 3.25564 -23.6108 239.744 -258.553 PRESSAVG: 41440500 -6.61669 10.4063 -6.8033 10.4063 -47.4888 51.2319 -6.8033 51.2319 1.36374 GPRESSAVG: 41440500 -6.93817 11.8736 -8.89999 9.80921 -47.4563 50.6081 -9.31954 51.0244 1.60292 TIMING: 41440500 CPU: 25521, 0.009287/step Wall: 25521, 0.009287/step, 22.0811 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41440500 1940.6478 10388.0887 6919.5674 92.9028 -81622.6378 752.0866 0.0000 0.0000 24470.4051 -37058.9395 310.9731 -61529.3446 -36883.4130 309.1295 -70.3223 -64.9733 351375.4735 -17.5806 -17.5972 LDB: ============= START OF LOAD BALANCING ============== 25527.2 LDB: ============== END OF LOAD BALANCING =============== 25527.2 LDB: =============== DONE WITH MIGRATION ================ 25527.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25527.5 LDB: Largest compute 798 load 0.042182 is 12.8% of average load 0.329921 LDB: Average compute 0.011259 is 3.4% of average load 0.329921 LDB: TIME 25527.5 LOAD: AVG 0.329921 MAX 0.363143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25527.5 LOAD: AVG 0.329921 MAX 0.363143 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25527.5 LOAD: AVG 0.329921 MAX 0.3475 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25527.5 LDB: =============== DONE WITH MIGRATION ================ 25527.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41441000 -216.094 336.37 102.713 336.37 86.8231 147.713 102.713 147.713 681.521 GPRESSURE: 41441000 -244.689 283.459 156.677 396.424 135.504 61.4184 62.6869 -0.5846 695.83 PRESSAVG: 41441000 -15.3765 -20.9056 40.754 -20.9056 13.5664 -34.1944 40.754 -34.1944 0.342327 GPRESSAVG: 41441000 -14.0625 -22.6087 40.4533 -18.7718 13.5678 -32.2797 38.1291 -32.3919 1.22307 TIMING: 41441000 CPU: 25525.6, 0.00933094/step Wall: 25525.6, 0.00933094/step, 22.1843 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41441000 1896.1133 10372.5741 6916.2861 90.7926 -81608.9383 808.5605 0.0000 0.0000 24407.3685 -37117.2431 310.1720 -61524.6116 -36943.8005 309.6826 184.0833 195.5482 349950.2195 -0.4893 0.2428 PRESSURE: 41441500 -362.36 -124.547 -115.268 -124.547 34.6563 138.853 -115.268 138.853 513.018 GPRESSURE: 41441500 -336.176 -115.484 49.1612 -20.7192 -27.4155 35.5077 -136.005 267.57 580.654 PRESSAVG: 41441500 48.383 -51.4383 -26.9736 -51.4383 -15.0871 -1.1718 -26.9736 -1.1718 6.63334 GPRESSAVG: 41441500 48.3408 -51.5416 -27.9495 -51.9326 -14.4923 -3.85585 -26.2132 0.0867798 7.64138 TIMING: 41441500 CPU: 25530.3, 0.00927437/step Wall: 25530.3, 0.00927437/step, 22.0485 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41441500 1954.8015 10505.4828 6859.7052 98.7191 -81724.0157 879.0341 0.0000 0.0000 24338.3127 -37087.9603 309.2944 -61426.2730 -36910.4404 309.9681 61.7711 72.3540 351446.6972 13.3098 13.8300 PRESSURE: 41442000 1090.88 -47.4626 172.348 -47.4626 263.396 -435.498 172.348 -435.498 349.604 GPRESSURE: 41442000 1071.5 29.0056 177.364 45.4352 272.58 -456.374 -23.2957 -143.788 466.827 PRESSAVG: 41442000 3.73199 -25.702 -17.6603 -25.702 49.3342 17.9753 -17.6603 17.9753 44.3695 GPRESSAVG: 41442000 3.71772 -24.9421 -18.8874 -25.095 49.7715 18.9942 -16.6834 19.5822 43.5276 TIMING: 41442000 CPU: 25534.9, 0.00932009/step Wall: 25534.9, 0.00932009/step, 22.1559 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41442000 1801.7142 10470.1496 6860.5191 91.4634 -81360.1569 749.4298 0.0000 0.0000 24494.0506 -36892.8302 311.2736 -61386.8808 -36714.3775 310.4881 567.9593 603.6345 350698.6763 32.4786 32.3390 PRESSURE: 41442500 -14.1809 -71.3774 -18.4793 -71.3774 -52.7216 233.552 -18.4793 233.552 -193.688 GPRESSURE: 41442500 9.12357 -76.8007 -156.732 -167.568 -37.9015 203.723 0.604541 265.064 -199.439 PRESSAVG: 41442500 47.9859 15.5986 5.25081 15.5986 -17.4789 7.66366 5.25081 7.66366 5.79393 GPRESSAVG: 41442500 47.6044 13.2085 4.27914 14.7011 -17.0559 8.32599 3.71252 5.40214 4.16711 TIMING: 41442500 CPU: 25539.6, 0.00929903/step Wall: 25539.6, 0.00929903/step, 22.1046 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41442500 1904.5632 10464.0952 6933.0591 98.6595 -81260.4842 620.2129 0.0000 0.0000 24315.5850 -36924.3092 309.0056 -61239.8942 -36762.8475 310.0176 -86.8635 -76.0722 349264.1623 12.1003 11.5719 LDB: ============= START OF LOAD BALANCING ============== 25542.1 LDB: ============== END OF LOAD BALANCING =============== 25542.1 LDB: =============== DONE WITH MIGRATION ================ 25542.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25542.4 LDB: Largest compute 798 load 0.044055 is 13.3% of average load 0.330720 LDB: Average compute 0.011242 is 3.4% of average load 0.330720 LDB: TIME 25542.4 LOAD: AVG 0.33072 MAX 0.356839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25542.4 LOAD: AVG 0.33072 MAX 0.356839 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25542.4 LOAD: AVG 0.33072 MAX 0.348617 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25542.4 LDB: =============== DONE WITH MIGRATION ================ 25542.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41443000 -19.6089 -128.317 135.713 -128.317 -453.646 -213.807 135.713 -213.807 -85.7079 GPRESSURE: 41443000 -44.3555 -35.8398 88.698 -265.11 -319.184 -131.042 150.788 -277.252 -178.772 PRESSAVG: 41443000 46.5759 7.23646 29.5594 7.23646 -52.27 44.0684 29.5594 44.0684 11.9555 GPRESSAVG: 41443000 48.8489 10.5579 31.0987 6.30383 -50.9056 44.1648 26.6125 41.348 9.37347 TIMING: 41443000 CPU: 25544.3, 0.00931328/step Wall: 25544.3, 0.00931328/step, 22.1371 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41443000 1892.5522 10425.9129 6908.0272 86.5008 -81575.8994 830.6420 0.0000 0.0000 24576.6647 -36855.5997 312.3235 -61432.2643 -36678.9246 311.1302 -186.3208 -180.7705 351910.1470 2.0872 2.4389 PRESSURE: 41443500 -20.1065 -330.736 87.3499 -330.736 245.996 187.651 87.3499 187.651 -645.352 GPRESSURE: 41443500 -98.7729 -358.599 51.4299 -275.469 245.408 148.91 32.0163 171.294 -563.479 PRESSAVG: 41443500 67.4308 -10.5974 106.131 -10.5974 -13.2696 -3.71074 106.131 -3.71074 25.6685 GPRESSAVG: 41443500 67.7583 -11.7802 105.35 -10.3152 -13.7436 -5.19834 108.251 -1.28235 26.7176 TIMING: 41443500 CPU: 25548.9, 0.00927853/step Wall: 25548.9, 0.00927853/step, 22.0533 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41443500 1898.9169 10380.9343 6884.6085 79.4149 -81570.2438 794.6741 0.0000 0.0000 24453.0080 -37078.6871 310.7520 -61531.6951 -36899.7823 310.0309 -139.8209 -138.9481 350550.0016 26.6099 26.9108 PRESSURE: 41444000 -191.425 191.025 355.229 191.025 -453.147 -436.674 355.229 -436.674 451.826 GPRESSURE: 41444000 -204.979 79.9892 327.226 132.727 -381.087 -255.148 429.288 -459.122 423.135 PRESSAVG: 41444000 -53.1271 16.1868 15.3308 16.1868 22.5343 14.7928 15.3308 14.7928 40.3529 GPRESSAVG: 41444000 -54.0075 16.5866 15.8372 14.3624 23.4868 15.8842 15.5283 13.4948 38.994 TIMING: 41444000 CPU: 25553.5, 0.00928448/step Wall: 25553.5, 0.00928448/step, 22.0661 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41444000 1916.9997 10341.9134 6852.8919 79.9682 -81346.9883 670.3876 0.0000 0.0000 24476.3797 -37008.4479 311.0490 -61484.8276 -36826.3830 310.2254 -64.2485 -54.3100 350958.1269 3.2534 2.8244 LDB: ============= START OF LOAD BALANCING ============== 25556.9 LDB: ============== END OF LOAD BALANCING =============== 25556.9 LDB: =============== DONE WITH MIGRATION ================ 25556.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25557.3 LDB: Largest compute 1744 load 0.042525 is 12.9% of average load 0.328729 LDB: Average compute 0.011223 is 3.4% of average load 0.328729 LDB: TIME 25557.3 LOAD: AVG 0.328729 MAX 0.359099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25557.3 LOAD: AVG 0.328729 MAX 0.359099 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25557.3 LOAD: AVG 0.328729 MAX 0.346464 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25557.3 LDB: =============== DONE WITH MIGRATION ================ 25557.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41444500 -51.0929 -198.477 95.6686 -198.477 -85.7263 128.169 95.6686 128.169 154.94 GPRESSURE: 41444500 -72.0805 -130.051 157.295 -153.075 -71.5052 115.962 16.5124 1.7034 211.392 PRESSAVG: 41444500 -86.1423 3.04474 -4.28942 3.04474 74.0275 7.81571 -4.28942 7.81571 14.7872 GPRESSAVG: 41444500 -85.6553 1.81176 -6.04501 2.22803 72.5767 8.28253 -4.52194 6.70305 14.4299 TIMING: 41444500 CPU: 25558.2, 0.00932902/step Wall: 25558.2, 0.00932902/step, 22.1707 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41444500 1851.4915 10377.2329 6821.6839 94.3393 -81573.3901 826.5806 0.0000 0.0000 24237.4202 -37364.6418 308.0123 -61602.0619 -37181.7708 310.3109 6.0402 22.6020 351310.9510 0.8908 0.4505 WRITING COORDINATES TO DCD FILE AT STEP 41445000 WRITING COORDINATES TO RESTART FILE AT STEP 41445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41445000 -47.8574 38.4411 239.069 38.4411 -322.35 -188.758 239.069 -188.758 -102.134 GPRESSURE: 41445000 -2.82397 222.304 201.43 46.4261 -187.013 -247.866 203.126 -216.676 -221.348 PRESSAVG: 41445000 -17.6757 15.4112 45.6859 15.4112 17.4018 9.51042 45.6859 9.51042 -6.63089 GPRESSAVG: 41445000 -17.5057 15.8294 45.9378 15.1995 17.1415 10.5498 45.1071 11.2471 -8.47783 TIMING: 41445000 CPU: 25562.9, 0.00936511/step Wall: 25562.9, 0.00936511/step, 22.2551 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41445000 1922.6561 10539.5808 6822.4812 87.3590 -81209.4377 438.2208 0.0000 0.0000 24398.9299 -37000.2099 310.0648 -61399.1398 -36825.6891 309.3682 -157.4470 -137.0617 351216.3468 -2.3016 -2.9473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41445000 PRESSURE: 41445500 -339.836 -188.388 341.874 -188.388 -465.486 21.9404 341.874 21.9404 -579.073 GPRESSURE: 41445500 -313.389 -222.679 276.596 -179.131 -400.477 -20.5649 325.819 -71.951 -615.633 PRESSAVG: 41445500 34.2373 -16.5812 67.9089 -16.5812 -31.3463 27.7541 67.9089 27.7541 24.7468 GPRESSAVG: 41445500 33.3162 -15.8941 67.0668 -16.1077 -32.1382 29.0715 68.8197 28.8983 23.099 TIMING: 41445500 CPU: 25567.5, 0.00927289/step Wall: 25567.5, 0.00927289/step, 22.0347 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41445500 1950.0442 10359.2116 6931.6494 93.0568 -81496.4420 570.4704 0.0000 0.0000 24322.8462 -37269.1632 309.0979 -61592.0095 -37084.3656 310.4846 -461.4651 -443.1661 350705.4047 9.2126 8.0923 LDB: ============= START OF LOAD BALANCING ============== 25571.8 LDB: ============== END OF LOAD BALANCING =============== 25571.8 LDB: =============== DONE WITH MIGRATION ================ 25571.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25572.2 LDB: Largest compute 3310 load 0.042411 is 12.8% of average load 0.331611 LDB: Average compute 0.011270 is 3.4% of average load 0.331611 LDB: TIME 25572.2 LOAD: AVG 0.331611 MAX 0.351625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25572.2 LOAD: AVG 0.331611 MAX 0.351625 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25572.2 LOAD: AVG 0.331611 MAX 0.348263 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25572.2 LDB: =============== DONE WITH MIGRATION ================ 25572.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41446000 -404.324 222.613 -93.4876 222.613 232.052 112.675 -93.4876 112.675 -155.19 GPRESSURE: 41446000 -289.833 63.8453 42.24 229.588 267.674 99.7539 -317.807 182.847 -184.885 PRESSAVG: 41446000 -12.9712 1.29352 53.6599 1.29352 6.34127 40.1669 53.6599 40.1669 -7.34805 GPRESSAVG: 41446000 -11.0773 2.53844 54.687 3.40548 5.33618 41.6004 52.2506 39.1033 -7.16181 TIMING: 41446000 CPU: 25572.2, 0.00935194/step Wall: 25572.2, 0.00935194/step, 22.2212 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41446000 1911.7804 10415.4544 6863.5721 92.6879 -81503.0464 721.8898 0.0000 0.0000 24304.0548 -37193.6071 308.8591 -61497.6618 -37015.2936 309.9330 -109.1537 -69.0145 351161.7790 -4.6593 -4.3010 PRESSURE: 41446500 -166.032 104.539 82.6444 104.539 151.624 -31.6432 82.6444 -31.6432 46.4384 GPRESSURE: 41446500 -110.615 196.472 97.767 -20.4145 151.871 89.7808 49.4488 22.2338 12.2006 PRESSAVG: 41446500 -10.906 -25.7764 -26.8315 -25.7764 27.02 -26.1823 -26.8315 -26.1823 -23.9904 GPRESSAVG: 41446500 -10.2185 -25.1632 -25.6644 -24.4907 26.4616 -26.649 -26.7753 -27.1148 -24.8502 TIMING: 41446500 CPU: 25576.8, 0.00927964/step Wall: 25576.8, 0.00927964/step, 22.0482 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41446500 1887.8875 10372.1199 6910.0966 91.2594 -81475.2737 607.9408 0.0000 0.0000 24304.7899 -37301.1796 308.8684 -61605.9695 -37121.6092 309.2630 10.6767 17.8189 349711.4835 -2.6255 -2.8690 PRESSURE: 41447000 -59.2593 176.494 409.297 176.494 413.099 -136.544 409.297 -136.544 -184.605 GPRESSURE: 41447000 -31.5829 151.527 230.435 152.314 323.102 -148.26 349.653 -241.74 -85.4104 PRESSAVG: 41447000 9.48413 -14.6398 -14.0735 -14.6398 -28.7914 6.1925 -14.0735 6.1925 -8.60746 GPRESSAVG: 41447000 9.61617 -15.3089 -14.5197 -15.8911 -27.7265 4.72734 -14.1957 5.44978 -9.86927 TIMING: 41447000 CPU: 25581.5, 0.00930605/step Wall: 25581.5, 0.00930605/step, 22.1096 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41447000 1895.8486 10395.5267 6899.8958 86.3312 -81690.5417 901.3577 0.0000 0.0000 24521.0331 -36990.5486 311.6165 -61511.5817 -36817.3155 309.9843 56.4117 68.7028 351479.7792 -9.3049 -9.3265 LDB: ============= START OF LOAD BALANCING ============== 25586.8 LDB: ============== END OF LOAD BALANCING =============== 25586.8 LDB: =============== DONE WITH MIGRATION ================ 25586.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25587.1 LDB: Largest compute 1084 load 0.041610 is 12.7% of average load 0.328643 LDB: Average compute 0.011233 is 3.4% of average load 0.328643 LDB: TIME 25587.1 LOAD: AVG 0.328643 MAX 0.355682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25587.1 LOAD: AVG 0.328643 MAX 0.355682 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25587.1 LOAD: AVG 0.328643 MAX 0.345947 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25587.1 LDB: =============== DONE WITH MIGRATION ================ 25587.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41447500 63.5743 265.38 353.48 265.38 200.013 -15.2707 353.48 -15.2707 26.8487 GPRESSURE: 41447500 242.645 283.086 435.074 204.326 104.077 -13.4166 182.969 39.4014 30.1582 PRESSAVG: 41447500 31.6764 -45.0856 -18.8547 -45.0856 -15.0778 -36.4158 -18.8547 -36.4158 6.9057 GPRESSAVG: 41447500 34.6575 -45.0862 -20.2412 -45.3496 -16.3301 -34.9435 -17.893 -35.3778 6.16883 TIMING: 41447500 CPU: 25586.2, 0.00936897/step Wall: 25586.2, 0.00936897/step, 22.2578 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41447500 1919.1347 10465.2955 6909.8058 112.4252 -81068.7860 411.1977 0.0000 0.0000 24230.4792 -37020.4479 307.9241 -61250.9270 -36846.0218 309.8912 96.8120 125.6266 350895.6706 7.8348 8.1654 PRESSURE: 41448000 -493.058 33.4829 244.68 33.4829 -774.771 -32.6434 244.68 -32.6434 -52.6726 GPRESSURE: 41448000 -485.604 -72.9054 97.5306 49.768 -725.756 -81.3918 205.646 41.4702 -58.1048 PRESSAVG: 41448000 32.8491 -33.093 36.4064 -33.093 1.49883 -53.6544 36.4064 -53.6544 16.9737 GPRESSAVG: 41448000 30.7651 -33.4878 35.5228 -33.78 2.5692 -52.9174 35.5979 -52.7183 17.6827 TIMING: 41448000 CPU: 25590.8, 0.00930061/step Wall: 25590.8, 0.00930061/step, 22.0941 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41448000 1878.8059 10546.5949 6927.9572 82.0259 -81010.5230 480.8935 0.0000 0.0000 24607.5167 -36486.7289 312.7155 -61094.2457 -36315.6349 311.1006 -440.1673 -423.1551 351690.8278 17.1072 17.0057 PRESSURE: 41448500 100.598 11.9227 -311.648 11.9227 -76.2468 -115.669 -311.648 -115.669 286.561 GPRESSURE: 41448500 169.656 -20.6505 -258.234 -28.0681 36.8422 -132.446 -177.11 -96.2419 179.14 PRESSAVG: 41448500 29.3783 -79.8407 46.9784 -79.8407 -50.8287 26.8428 46.9784 26.8428 12.0015 GPRESSAVG: 41448500 29.2747 -80.3363 46.451 -80.6036 -51.5341 27.7506 47.2977 25.2895 11.6916 TIMING: 41448500 CPU: 25595.5, 0.00929492/step Wall: 25595.5, 0.00929492/step, 22.0793 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41448500 1967.1343 10521.0411 6915.6132 84.0659 -81287.6666 644.5493 0.0000 0.0000 24732.5583 -36422.7046 314.3046 -61155.2629 -36242.1993 312.9252 103.6373 128.5459 350907.9848 -3.1496 -3.5226 LDB: ============= START OF LOAD BALANCING ============== 25601.6 LDB: ============== END OF LOAD BALANCING =============== 25601.6 LDB: =============== DONE WITH MIGRATION ================ 25601.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25602 LDB: Largest compute 1404 load 0.041352 is 12.6% of average load 0.328852 LDB: Average compute 0.011224 is 3.4% of average load 0.328852 LDB: TIME 25602 LOAD: AVG 0.328852 MAX 0.352963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25602 LOAD: AVG 0.328852 MAX 0.352963 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25602 LOAD: AVG 0.328852 MAX 0.346712 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25602 LDB: =============== DONE WITH MIGRATION ================ 25602 Info: useSync: 1 useProxySync: 0 PRESSURE: 41449000 -94.6242 -137.968 -27.6941 -137.968 34.7025 235.691 -27.6941 235.691 -15.361 GPRESSURE: 41449000 -118.969 -43.6197 -209.15 -248.654 188.97 195.928 45.6348 337.509 -80.5773 PRESSAVG: 41449000 9.65767 19.4876 37.4161 19.4876 -38.3719 -40.0202 37.4161 -40.0202 33.6424 GPRESSAVG: 41449000 9.98312 20.3989 37.1166 20.2566 -37.5214 -38.3549 36.2366 -38.4617 33.1082 TIMING: 41449000 CPU: 25600.1, 0.00929461/step Wall: 25600.1, 0.00929461/step, 22.0773 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41449000 1955.5728 10380.9600 6953.6969 90.1109 -81159.1900 510.2403 0.0000 0.0000 24562.4238 -36706.1853 312.1425 -61268.6091 -36527.2185 312.4713 -25.0943 -3.5256 350818.2514 1.6427 1.8566 PRESSURE: 41449500 163.931 93.2187 326.125 93.2187 243.167 10.9132 326.125 10.9132 -295.819 GPRESSURE: 41449500 120.324 68.1164 344.894 -2.68663 357.706 8.12504 303.805 156.419 -252.664 PRESSAVG: 41449500 -5.71721 -18.1093 -5.54553 -18.1093 32.0103 1.36453 -5.54553 1.36453 9.12269 GPRESSAVG: 41449500 -5.4489 -17.9755 -4.41698 -18.3824 33.8235 0.0307286 -5.50444 0.91284 9.37144 TIMING: 41449500 CPU: 25604.7, 0.00925404/step Wall: 25604.7, 0.00925404/step, 21.9796 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41449500 1911.3325 10438.3994 6951.7344 81.4063 -81351.5740 533.4975 0.0000 0.0000 24478.6206 -36956.5832 311.0775 -61435.2039 -36771.6066 311.2733 37.0930 75.1217 350455.0638 11.8053 12.5820 WRITING COORDINATES TO DCD FILE AT STEP 41450000 WRITING COORDINATES TO RESTART FILE AT STEP 41450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41450000 -107.609 85.1671 -143.976 85.1671 369.903 -211.926 -143.976 -211.926 -286.769 GPRESSURE: 41450000 70.8603 69.8279 -93.2244 225.829 279.237 70.3499 -26.9876 -210.358 -327.203 PRESSAVG: 41450000 -28.8401 -62.654 -64.7715 -62.654 47.3271 -23.6132 -64.7715 -23.6132 -2.18379 GPRESSAVG: 41450000 -29.1407 -62.5753 -63.6375 -61.506 48.942 -22.1756 -64.6054 -24.5472 -2.68634 TIMING: 41450000 CPU: 25609.4, 0.00928847/step Wall: 25609.4, 0.00928847/step, 22.0601 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41450000 1942.6610 10532.7839 6911.6185 86.9663 -80773.1812 361.6821 0.0000 0.0000 24439.1802 -36498.2891 310.5763 -60937.4693 -36322.4673 312.0821 -8.1580 7.6314 350180.1751 5.4344 5.7050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41450000 PRESSURE: 41450500 -417.075 117.084 -192.611 117.084 -190.036 -106.338 -192.611 -106.338 206.435 GPRESSURE: 41450500 -397.55 39.1603 -196.426 14.7122 -20.4538 -102.972 -236.73 -208.907 100.572 PRESSAVG: 41450500 -4.66599 17.5453 -17.6716 17.5453 48.8669 -42.3517 -17.6716 -42.3517 3.15414 GPRESSAVG: 41450500 -5.47145 16.1488 -17.7783 17.3801 47.3303 -41.524 -17.56 -43.2454 4.58357 TIMING: 41450500 CPU: 25614, 0.00926966/step Wall: 25614, 0.00926966/step, 22.0141 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41450500 1922.7521 10602.7542 6940.2825 99.3337 -81443.2169 581.3004 0.0000 0.0000 24606.0582 -36690.7359 312.6970 -61296.7941 -36511.3108 313.1946 -133.5586 -105.8104 350234.6663 15.7850 15.4808 LDB: ============= START OF LOAD BALANCING ============== 25616.5 LDB: ============== END OF LOAD BALANCING =============== 25616.5 LDB: =============== DONE WITH MIGRATION ================ 25616.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25616.9 LDB: Largest compute 1140 load 0.041745 is 12.7% of average load 0.328475 LDB: Average compute 0.011210 is 3.4% of average load 0.328475 LDB: TIME 25616.9 LOAD: AVG 0.328475 MAX 0.35686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25616.9 LOAD: AVG 0.328475 MAX 0.35686 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25616.9 LOAD: AVG 0.328475 MAX 0.346277 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25616.9 LDB: =============== DONE WITH MIGRATION ================ 25616.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41451000 -53.2324 -407.562 -147.167 -407.562 67.1958 -431.925 -147.167 -431.925 842.257 GPRESSURE: 41451000 21.033 -347.076 -8.58264 -513.853 9.79884 -324.366 -185.978 -228.576 876.353 PRESSAVG: 41451000 34.1258 -25.6896 -69.5271 -25.6896 -2.43926 46.8679 -69.5271 46.8679 15.584 GPRESSAVG: 41451000 33.5795 -25.6915 -69.8134 -26.0578 -1.62042 47.816 -71.1637 47.6998 14.8614 TIMING: 41451000 CPU: 25618.7, 0.00929708/step Wall: 25618.7, 0.00929708/step, 22.078 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41451000 1881.3078 10425.6831 6906.1135 79.6295 -81653.9841 843.8018 0.0000 0.0000 24496.3996 -37021.0488 311.3034 -61517.4484 -36844.0322 310.7556 285.4070 302.3949 350257.2008 15.7569 15.6068 PRESSURE: 41451500 -391.669 214.634 209.676 214.634 351.159 10.0326 209.676 10.0326 58.7439 GPRESSURE: 41451500 -209.027 26.9219 224.892 211.133 259.732 109.957 212.523 -204.385 64.1186 PRESSAVG: 41451500 -12.3125 -27.2763 -41.5058 -27.2763 -27.6777 50.4424 -41.5058 50.4424 -5.23364 GPRESSAVG: 41451500 -12.2634 -27.319 -41.1922 -27.9537 -25.8905 50.3926 -40.7904 49.7955 -5.81257 TIMING: 41451500 CPU: 25623.3, 0.00927084/step Wall: 25623.3, 0.00927084/step, 22.0144 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41451500 1875.1151 10261.3979 6984.7251 81.9809 -81323.0768 572.8231 0.0000 0.0000 24398.2758 -37148.7590 310.0565 -61547.0347 -36976.7094 309.9322 6.0780 38.2747 349628.2722 -15.0746 -14.6555 PRESSURE: 41452000 -211.727 -121.543 249.668 -121.543 58.1289 70.5689 249.668 70.5689 -117.041 GPRESSURE: 41452000 -240.645 -32.2262 225.544 -197.076 115.488 45.2359 298.214 -98.8657 -80.1396 PRESSAVG: 41452000 56.6486 -53.6196 -32.0858 -53.6196 -73.6162 28.0523 -32.0858 28.0523 21.6401 GPRESSAVG: 41452000 57.3768 -52.8458 -30.5214 -53.7668 -72.3784 28.2285 -31.3364 27.6777 22.2169 TIMING: 41452000 CPU: 25627.9, 0.00926979/step Wall: 25627.9, 0.00926979/step, 22.0106 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41452000 1960.2732 10416.6984 6920.8669 89.5106 -81508.9639 754.3376 0.0000 0.0000 24558.4019 -36808.8753 312.0914 -61367.2773 -36631.2749 310.2150 -90.2129 -68.4324 351315.8952 1.5575 2.4051 LDB: ============= START OF LOAD BALANCING ============== 25631.3 LDB: ============== END OF LOAD BALANCING =============== 25631.3 LDB: =============== DONE WITH MIGRATION ================ 25631.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25631.7 LDB: Largest compute 3083 load 0.040890 is 12.4% of average load 0.329283 LDB: Average compute 0.011207 is 3.4% of average load 0.329283 LDB: TIME 25631.7 LOAD: AVG 0.329283 MAX 0.351098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25631.7 LOAD: AVG 0.329283 MAX 0.351098 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25631.7 LOAD: AVG 0.329283 MAX 0.34688 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25631.7 LDB: =============== DONE WITH MIGRATION ================ 25631.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41452500 53.9158 28.4912 189.518 28.4912 -469.671 -174.568 189.518 -174.568 -199.72 GPRESSURE: 41452500 2.43344 237.657 88.6248 119.015 -349.77 -170.077 -19.9638 -280.148 -180.497 PRESSAVG: 41452500 -3.17754 -39.0372 -47.0005 -39.0372 58.6146 36.4454 -47.0005 36.4454 21.6094 GPRESSAVG: 41452500 -5.09834 -36.9457 -46.2302 -39.6967 58.388 35.7827 -47.27 38.5414 23.7172 TIMING: 41452500 CPU: 25632.6, 0.00928048/step Wall: 25632.6, 0.00928049/step, 22.0347 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41452500 1916.9545 10429.1056 6886.3706 91.9785 -81264.0294 693.6082 0.0000 0.0000 24421.1266 -36824.8854 310.3469 -61246.0120 -36652.0784 311.4039 -205.1583 -175.9447 352844.0810 25.6822 25.6690 PRESSURE: 41453000 90.4444 -72.7296 205.561 -72.7296 232.097 -137.428 205.561 -137.428 -439.204 GPRESSURE: 41453000 83.6052 -68.6508 135.509 66.0929 243.879 -154.334 171.68 -286.886 -422.177 PRESSAVG: 41453000 -46.3202 -13.3152 -12.8732 -13.3152 7.53903 39.9514 -12.8732 39.9514 5.53674 GPRESSAVG: 41453000 -46.3596 -13.7739 -12.1098 -13.4151 7.83365 39.8203 -13.058 41.3144 5.53635 TIMING: 41453000 CPU: 25637.2, 0.00927403/step Wall: 25637.2, 0.00927403/step, 22.0181 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41453000 1906.2032 10426.7062 6864.2739 80.3342 -81342.9248 616.0633 0.0000 0.0000 24500.9558 -36948.3881 311.3613 -61449.3439 -36769.4101 309.5658 -38.8875 -31.5641 351244.5520 -11.0815 -10.9965 PRESSURE: 41453500 165.608 416.217 -87.3733 416.217 247.104 38.9789 -87.3733 38.9789 117.106 GPRESSURE: 41453500 267.04 343.704 47.5621 315.569 247.25 139.458 -103.194 41.4871 95.6666 PRESSAVG: 41453500 -36.8313 21.6139 -54.8136 21.6139 55.6715 12.2527 -54.8136 12.2527 -2.1435 GPRESSAVG: 41453500 -36.4521 19.6894 -54.7161 21.4588 54.5622 13.7058 -54.8834 10.9765 -1.02719 TIMING: 41453500 CPU: 25641.9, 0.00930543/step Wall: 25641.9, 0.00930543/step, 22.0913 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41453500 1934.7719 10404.4327 6922.9998 78.1583 -81554.7888 783.3997 0.0000 0.0000 24369.7221 -37061.3044 309.6936 -61431.0265 -36889.7531 310.5742 176.6061 203.3189 350979.3211 5.5656 5.6943 LDB: ============= START OF LOAD BALANCING ============== 25646.2 LDB: ============== END OF LOAD BALANCING =============== 25646.2 LDB: =============== DONE WITH MIGRATION ================ 25646.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25646.6 LDB: Largest compute 3020 load 0.044129 is 13.4% of average load 0.329699 LDB: Average compute 0.011227 is 3.4% of average load 0.329699 LDB: TIME 25646.6 LOAD: AVG 0.329699 MAX 0.356528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25646.6 LOAD: AVG 0.329699 MAX 0.356528 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25646.6 LOAD: AVG 0.329699 MAX 0.347437 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25646.6 LDB: =============== DONE WITH MIGRATION ================ 25646.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41454000 441.617 -234.02 -29.5263 -234.02 663.084 11.7964 -29.5263 11.7964 753.224 GPRESSURE: 41454000 526.11 -259.275 -37.1899 -157.039 672.747 42.1542 137.664 133.439 716.874 PRESSAVG: 41454000 35.7755 4.86009 -17.9009 4.86009 -60.4554 -4.0752 -17.9009 -4.0752 -20.2342 GPRESSAVG: 41454000 36.8201 4.62998 -20.9253 5.63198 -60.0649 -3.94624 -19.5673 -3.80798 -21.6606 TIMING: 41454000 CPU: 25646.5, 0.00931324/step Wall: 25646.5, 0.00931324/step, 22.1086 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41454000 1929.9295 10437.2367 6885.2592 90.3895 -81601.7489 706.3177 0.0000 0.0000 24629.7685 -36922.8479 312.9983 -61552.6164 -36761.7341 310.4633 619.3084 638.5771 348506.2957 -14.9714 -14.9685 PRESSURE: 41454500 22.1775 -169.686 -83.8395 -169.686 -620.09 -12.8283 -83.8395 -12.8283 527.634 GPRESSURE: 41454500 11.5948 -61.1559 -116.505 -267.307 -314.595 33.459 -371.839 85.3282 406.599 PRESSAVG: 41454500 45.1465 15.6733 -59.6054 15.6733 -39.6652 29.0235 -59.6054 29.0235 -5.83063 GPRESSAVG: 41454500 45.9412 15.1401 -60.1564 15.8927 -37.8247 28.9059 -59.6704 28.9225 -4.32043 TIMING: 41454500 CPU: 25651.2, 0.00927125/step Wall: 25651.2, 0.00927125/step, 22.0076 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41454500 1882.4526 10400.6992 6855.0391 78.7855 -81360.5418 631.2952 0.0000 0.0000 24408.0366 -37104.2337 310.1805 -61512.2703 -36929.1257 310.9867 -23.4260 34.5328 350206.6500 -0.1165 1.2654 WRITING COORDINATES TO DCD FILE AT STEP 41455000 WRITING COORDINATES TO RESTART FILE AT STEP 41455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41455000 174.372 -278.545 -35.859 -278.545 288.877 30.3971 -35.859 30.3971 56.7378 GPRESSURE: 41455000 191.468 -304.815 72.1557 -238.209 229.558 65.2086 143.346 59.0484 187.632 PRESSAVG: 41455000 -16.4032 -46.5249 14.3013 -46.5249 30.7062 7.4087 14.3013 7.4087 12.3342 GPRESSAVG: 41455000 -16.7422 -46.2924 13.4174 -46.6664 29.9104 7.77632 13.165 5.24321 12.3958 TIMING: 41455000 CPU: 25655.8, 0.0092524/step Wall: 25655.8, 0.0092524/step, 21.9616 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41455000 1874.8156 10395.7474 6798.3590 78.8690 -81496.9058 684.3082 0.0000 0.0000 24443.0888 -37221.7179 310.6260 -61664.8066 -37050.8234 308.9381 173.3290 202.8858 351109.9152 8.8791 8.5213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41455000 LDB: ============= START OF LOAD BALANCING ============== 25661 LDB: ============== END OF LOAD BALANCING =============== 25661 LDB: =============== DONE WITH MIGRATION ================ 25661 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25661.4 LDB: Largest compute 798 load 0.039913 is 12.1% of average load 0.328880 LDB: Average compute 0.011227 is 3.4% of average load 0.328880 LDB: TIME 25661.4 LOAD: AVG 0.32888 MAX 0.355241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25661.4 LOAD: AVG 0.32888 MAX 0.355241 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25661.4 LOAD: AVG 0.32888 MAX 0.346297 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25661.4 LDB: =============== DONE WITH MIGRATION ================ 25661.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41455500 -406.327 -34.9307 200.174 -34.9307 192.208 125.527 200.174 125.527 284.397 GPRESSURE: 41455500 -404.883 36.4661 185.052 37.2852 247.853 62.008 157.774 40.8056 318.116 PRESSAVG: 41455500 -12.2874 -49.6892 13.5449 -49.6892 2.72611 -54.8041 13.5449 -54.8041 16.8322 GPRESSAVG: 41455500 -10.0827 -51.3428 14.6922 -49.7877 2.18346 -54.4996 12.2645 -55.0627 16.6211 TIMING: 41455500 CPU: 25660.4, 0.00928163/step Wall: 25660.4, 0.00928163/step, 22.0297 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41455500 1896.1116 10308.0917 6899.9502 79.7418 -81591.2959 739.9149 0.0000 0.0000 24315.6448 -37351.8408 309.0064 -61667.4856 -37175.4966 308.8561 23.4260 53.6953 349780.0046 2.4237 2.9073 PRESSURE: 41456000 -48.7707 86.3112 120.669 86.3112 -330.3 64.1384 120.669 64.1384 44.8426 GPRESSURE: 41456000 -176.15 237.967 127.281 157.259 -267.563 94.241 -29.9051 -35.8988 175.045 PRESSAVG: 41456000 -9.46332 -2.24293 38.5068 -2.24293 10.466 20.9275 38.5068 20.9275 11.9944 GPRESSAVG: 41456000 -10.6782 -2.08286 40.2213 -2.08395 11.1665 19.9659 36.4222 23.5951 11.8985 TIMING: 41456000 CPU: 25665.1, 0.00924466/step Wall: 25665.1, 0.00924466/step, 21.9407 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41456000 1930.4803 10323.9373 6892.0360 84.5134 -81333.6686 552.8355 0.0000 0.0000 24338.0126 -37211.8534 309.2906 -61549.8660 -37036.9633 308.1140 -111.4094 -89.5560 350887.1858 4.3324 4.1289 PRESSURE: 41456500 -191.877 -315.04 240.64 -315.04 -215.271 -292.595 240.64 -292.595 -344.702 GPRESSURE: 41456500 -48.2152 -152.845 320.945 -362.905 -165.536 -294.611 209.661 -192.143 -445.754 PRESSAVG: 41456500 10.057 -15.2205 22.6076 -15.2205 8.73374 -83.9457 22.6076 -83.9457 -19.3462 GPRESSAVG: 41456500 10.3141 -11.7958 21.6543 -16.0659 8.92576 -83.7344 22.5446 -82.8168 -20.4516 TIMING: 41456500 CPU: 25669.7, 0.00927066/step Wall: 25669.7, 0.00927066/step, 22.0011 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41456500 1875.6927 10494.9875 6866.8479 92.0278 -81328.8469 594.9291 0.0000 0.0000 24326.1720 -37078.1899 309.1402 -61404.3619 -36899.1547 309.8408 -250.6169 -219.8352 351618.5052 -0.1851 -0.4039 LDB: ============= START OF LOAD BALANCING ============== 25675.9 LDB: ============== END OF LOAD BALANCING =============== 25675.9 LDB: =============== DONE WITH MIGRATION ================ 25675.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25676.2 LDB: Largest compute 1404 load 0.043427 is 13.1% of average load 0.330476 LDB: Average compute 0.011283 is 3.4% of average load 0.330476 LDB: TIME 25676.2 LOAD: AVG 0.330476 MAX 0.354049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25676.2 LOAD: AVG 0.330476 MAX 0.354049 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25676.2 LOAD: AVG 0.330476 MAX 0.348007 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25676.2 LDB: =============== DONE WITH MIGRATION ================ 25676.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41457000 -60.1992 -235.776 -231.838 -235.776 -450.301 88.9346 -231.838 88.9346 -515.647 GPRESSURE: 41457000 -100.849 -259.209 -134.428 -134.693 -365.832 188.263 -144.797 150.12 -536.294 PRESSAVG: 41457000 -23.9527 73.9214 62.3211 73.9214 53.2525 -30.1422 62.3211 -30.1422 -12.036 GPRESSAVG: 41457000 -25.856 73.7017 60.7717 74.352 52.0298 -30.9118 63.4995 -31.5363 -10.3596 TIMING: 41457000 CPU: 25674.3, 0.00927447/step Wall: 25674.3, 0.00927447/step, 22.0088 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41457000 1913.0510 10452.5417 6922.1957 89.8319 -81591.2217 669.0546 0.0000 0.0000 24484.1163 -37060.4304 311.1473 -61544.5467 -36885.3061 309.0546 -342.0491 -334.3250 349759.4437 5.7546 5.2714 PRESSURE: 41457500 -881.987 -283.119 -68.2771 -283.119 -168.596 179.404 -68.2771 179.404 -174.811 GPRESSURE: 41457500 -768.383 -198.103 -108.481 -332 -90.0547 28.5543 -199.454 143.795 -269.834 PRESSAVG: 41457500 -1.69464 43.8938 37.7459 43.8938 -40.9624 -62.6079 37.7459 -62.6079 28.2595 GPRESSAVG: 41457500 -0.715601 42.2424 37.7582 46.7588 -42.9318 -62.3314 36.6567 -64.4789 30.0232 TIMING: 41457500 CPU: 25678.9, 0.00924687/step Wall: 25678.9, 0.00924687/step, 21.942 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41457500 1906.8838 10403.7861 6908.7928 97.7671 -81223.0671 569.4413 0.0000 0.0000 24411.2102 -36925.1858 310.2208 -61336.3960 -36739.0136 310.4087 -408.4645 -376.0908 351280.7717 -4.7992 -4.5414 PRESSURE: 41458000 82.1157 2.44605 -160.293 2.44605 639.675 361.459 -160.293 361.459 -104.286 GPRESSURE: 41458000 247.472 -116.433 -9.30721 21.5459 417.671 220.209 -99.6186 248.848 28.2475 PRESSAVG: 41458000 -21.1155 42.4513 -40.657 42.4513 42.6786 -43.33 -40.657 -43.33 19.842 GPRESSAVG: 41458000 -20.4756 45.4316 -39.757 42.2802 40.8513 -43.643 -38.6277 -41.9921 20.8415 TIMING: 41458000 CPU: 25683.5, 0.00920202/step Wall: 25683.5, 0.00920203/step, 21.8344 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41458000 1932.4884 10409.1875 6933.9739 102.6454 -81412.1153 706.9005 0.0000 0.0000 24445.9094 -36881.0102 310.6618 -61326.9196 -36702.2798 311.0027 205.8349 231.1302 351159.5011 13.8017 13.7391 PRESSURE: 41458500 191.481 152.709 147.549 152.709 110.132 -247.365 147.549 -247.365 -754.367 GPRESSURE: 41458500 105.417 253.895 122.284 225.912 169.233 -227.12 259.78 -97.2716 -646.963 PRESSAVG: 41458500 -41.78 62.407 19.1525 62.407 24.49 -7.08271 19.1525 -7.08271 2.13234 GPRESSAVG: 41458500 -41.954 61.7619 18.9999 61.3811 24.6452 -6.02187 20.5778 -5.79947 2.31431 TIMING: 41458500 CPU: 25688.2, 0.00923712/step Wall: 25688.2, 0.00923712/step, 21.9163 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41458500 1952.8917 10425.8136 6932.5403 81.2922 -81763.8841 876.7349 0.0000 0.0000 24508.7137 -36985.8978 311.4599 -61494.6115 -36812.3490 310.1738 -150.9181 -124.1045 350583.1812 -5.0526 -4.9982 LDB: ============= START OF LOAD BALANCING ============== 25690.6 LDB: ============== END OF LOAD BALANCING =============== 25690.6 LDB: =============== DONE WITH MIGRATION ================ 25690.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25691 LDB: Largest compute 1140 load 0.039380 is 11.9% of average load 0.329599 LDB: Average compute 0.011228 is 3.4% of average load 0.329599 LDB: TIME 25691 LOAD: AVG 0.329599 MAX 0.35849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25691 LOAD: AVG 0.329599 MAX 0.35849 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25691 LOAD: AVG 0.329599 MAX 0.34721 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25691 LDB: =============== DONE WITH MIGRATION ================ 25691 Info: useSync: 1 useProxySync: 0 PRESSURE: 41459000 -401.226 2.33346 69.7207 2.33346 3.23647 22.3724 69.7207 22.3724 179.924 GPRESSURE: 41459000 -373.556 -13.0964 100.121 -56.9119 14.7298 -118.222 133.804 -59.0038 168.288 PRESSAVG: 41459000 -18.4344 39.2544 -51.5188 39.2544 16.7229 49.3921 -51.5188 49.3921 -16.5087 GPRESSAVG: 41459000 -20.2483 38.5038 -49.7532 37.4214 16.3018 49.736 -50.7447 48.8251 -17.5607 TIMING: 41459000 CPU: 25692.8, 0.00930922/step Wall: 25692.8, 0.00930922/step, 22.0861 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41459000 1891.8282 10450.8420 6940.8804 87.5544 -81528.1128 853.2227 0.0000 0.0000 24526.9703 -36776.8148 311.6919 -61303.7850 -36603.7888 310.7743 -72.6885 -63.5127 351907.6953 -6.0734 -7.1690 PRESSURE: 41459500 -241.841 37.0944 -78.0007 37.0944 -193.147 -177.257 -78.0007 -177.257 52.4795 GPRESSURE: 41459500 -392.669 27.2681 -67.4919 -126.359 -73.7436 -33.1439 10.8514 -184.326 31.7995 PRESSAVG: 41459500 1.86351 -55.0753 16.5343 -55.0753 -28.594 -13.8956 16.5343 -13.8956 -31.4392 GPRESSAVG: 41459500 0.882995 -53.8528 16.5969 -55.4841 -27.0895 -13.7393 16.4891 -14.7871 -32.7776 TIMING: 41459500 CPU: 25697.5, 0.00926712/step Wall: 25697.5, 0.00926712/step, 21.985 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41459500 1892.5644 10534.1633 6952.2970 93.8900 -81592.3040 731.5619 0.0000 0.0000 24680.0142 -36707.8133 313.6368 -61387.8275 -36531.9864 311.8785 -127.5026 -144.8710 350837.3428 -19.3899 -19.6614 WRITING COORDINATES TO DCD FILE AT STEP 41460000 WRITING COORDINATES TO RESTART FILE AT STEP 41460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41460000 -189.633 8.58053 113.313 8.58053 -139.464 -377.271 113.313 -377.271 -636.073 GPRESSURE: 41460000 -78.6965 -4.82743 111.835 -19.7599 -202.669 -294.963 88.5687 -373.024 -578.721 PRESSAVG: 41460000 -21.2018 13.247 -12.3633 13.247 -6.58308 21.5169 -12.3633 21.5169 -13.9088 GPRESSAVG: 41460000 -22.3586 12.6048 -11.1452 11.8393 -3.66853 21.633 -13.195 21.4649 -15.1902 TIMING: 41460000 CPU: 25702.1, 0.00928612/step Wall: 25702.1, 0.00928612/step, 22.0287 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41460000 1891.7155 10481.6216 6884.1218 88.2835 -81404.9273 620.5192 0.0000 0.0000 24544.0970 -36894.5687 311.9096 -61438.6656 -36712.1316 311.9317 -321.7233 -286.6953 351815.2273 -13.8979 -13.7391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41460000 LDB: ============= START OF LOAD BALANCING ============== 25705.5 LDB: ============== END OF LOAD BALANCING =============== 25705.5 LDB: =============== DONE WITH MIGRATION ================ 25705.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25705.9 LDB: Largest compute 3310 load 0.040049 is 12.2% of average load 0.328294 LDB: Average compute 0.011218 is 3.4% of average load 0.328294 LDB: TIME 25705.9 LOAD: AVG 0.328294 MAX 0.349207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25705.9 LOAD: AVG 0.328294 MAX 0.349207 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25705.9 LOAD: AVG 0.328294 MAX 0.344207 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25705.9 LDB: =============== DONE WITH MIGRATION ================ 25705.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41460500 -352.62 -196.783 -233.662 -196.783 -228.674 -159.163 -233.662 -159.163 -251.637 GPRESSURE: 41460500 -350.541 -210.854 -239.179 -189.028 -214.954 -293.163 -315.381 -322.209 -201.247 PRESSAVG: 41460500 15.5802 -2.89393 -20.2231 -2.89393 -10.5717 -19.5849 -20.2231 -19.5849 -2.01689 GPRESSAVG: 41460500 13.5576 -3.01694 -19.8426 -3.71806 -12.4091 -19.794 -21.3444 -22.2326 -2.02111 TIMING: 41460500 CPU: 25706.7, 0.00929273/step Wall: 25706.7, 0.00929273/step, 22.0431 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41460500 1899.5713 10474.3265 6885.1440 90.4153 -81698.6015 700.7890 0.0000 0.0000 24412.8142 -37235.5413 310.2412 -61648.3555 -37055.7370 310.7908 -277.6436 -255.5805 350710.6310 0.9972 -0.2909 PRESSURE: 41461000 117.913 341.197 43.7529 341.197 729.905 205.738 43.7529 205.738 -278.192 GPRESSURE: 41461000 57.3743 72.6171 -53.0439 379.476 718.96 344.885 -172.485 187.478 -169.256 PRESSAVG: 41461000 -59.7993 -37.9304 -48.0909 -37.9304 13.4501 -17.8126 -48.0909 -17.8126 -22.6133 GPRESSAVG: 41461000 -60.7293 -37.5628 -48.0828 -37.7292 15.1468 -17.631 -49.0055 -17.1537 -22.8036 TIMING: 41461000 CPU: 25711.4, 0.00925324/step Wall: 25711.4, 0.00925324/step, 21.9482 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41461000 1852.6841 10508.6931 6823.3362 86.9558 -81332.3779 638.3817 0.0000 0.0000 24255.7163 -37166.6107 308.2448 -61422.3271 -36999.7614 308.7670 189.8752 202.3596 349980.5098 -22.9875 -22.7954 PRESSURE: 41461500 -159.499 29.6438 156.955 29.6438 -87.2927 -13.783 156.955 -13.783 176.416 GPRESSURE: 41461500 -38.1154 11.8625 68.1072 26.8776 -153.493 39.434 141.861 27.8763 188.919 PRESSAVG: 41461500 -13.1877 -30.1394 -27.4669 -30.1394 68.6569 -4.27653 -27.4669 -4.27653 5.92016 GPRESSAVG: 41461500 -12.2399 -30.496 -26.0112 -33.8269 68.5418 -5.15916 -26.5595 -4.58052 4.80858 TIMING: 41461500 CPU: 25716, 0.00926557/step Wall: 25716, 0.00926557/step, 21.9761 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41461500 1872.2438 10437.2135 6913.7552 93.2182 -81412.4467 672.1057 0.0000 0.0000 24335.1021 -37088.8082 309.2536 -61423.9103 -36919.6117 309.3680 -23.4586 -0.8966 350738.4195 20.4631 20.3702 LDB: ============= START OF LOAD BALANCING ============== 25720.3 LDB: ============== END OF LOAD BALANCING =============== 25720.3 LDB: =============== DONE WITH MIGRATION ================ 25720.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25720.7 LDB: Largest compute 1744 load 0.039880 is 12.1% of average load 0.329690 LDB: Average compute 0.011226 is 3.4% of average load 0.329690 LDB: TIME 25720.7 LOAD: AVG 0.32969 MAX 0.351972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25720.7 LOAD: AVG 0.32969 MAX 0.351972 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25720.7 LOAD: AVG 0.32969 MAX 0.347403 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25720.7 LDB: =============== DONE WITH MIGRATION ================ 25720.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41462000 4.15888 -215.746 -282.773 -215.746 -50.517 -165.458 -282.773 -165.458 -1.64425 GPRESSURE: 41462000 205.687 -149.284 -123.832 -22.7107 -95.5697 -170.068 -147.111 -123.413 -93.6077 PRESSAVG: 41462000 10.1733 1.88854 2.13144 1.88854 30.1729 -7.8043 2.13144 -7.8043 -23.7445 GPRESSAVG: 41462000 10.2749 1.89407 2.57769 3.68382 28.694 -7.79273 3.77617 -9.37245 -23.219 TIMING: 41462000 CPU: 25720.6, 0.00928196/step Wall: 25720.6, 0.00928196/step, 22.0137 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41462000 1896.3194 10318.9323 6948.3694 88.1274 -81275.4297 635.5615 0.0000 0.0000 24466.7410 -36921.3786 310.9265 -61388.1196 -36748.8920 310.6383 -16.0008 5.5032 351064.0333 5.5339 5.2500 PRESSURE: 41462500 129.581 -74.8509 -15.2896 -74.8509 88.9942 529.737 -15.2896 529.737 228.353 GPRESSURE: 41462500 164.564 132.383 190.152 -90.4232 134.729 505.178 -122.097 368.748 179.293 PRESSAVG: 41462500 13.4921 -12.0961 67.9769 -12.0961 -24.6398 -29.0193 67.9769 -29.0193 7.14624 GPRESSAVG: 41462500 13.2127 -10.2292 68.3699 -14.0033 -25.0719 -31.8728 67.0612 -28.8954 7.57345 TIMING: 41462500 CPU: 25725.3, 0.00926338/step Wall: 25725.3, 0.00926338/step, 21.9684 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41462500 1939.2347 10575.4467 6913.4426 102.2574 -81365.5812 633.6129 0.0000 0.0000 24336.0151 -36865.5718 309.2652 -61201.5870 -36700.2925 310.5492 148.9761 159.5287 351243.2112 -1.3338 -1.4286 PRESSURE: 41463000 -94.132 286.746 8.9937 286.746 -77.1313 -106.237 8.9937 -106.237 0.391303 GPRESSURE: 41463000 -90.971 119.908 -51.2159 148.563 -179.583 76.9125 -63.5053 -28.8343 115.685 PRESSAVG: 41463000 36.5699 74.9298 -16.1194 74.9298 -16.24 -13.8495 -16.1194 -13.8495 9.66417 GPRESSAVG: 41463000 36.002 73.9738 -16.1506 73.8484 -16.9457 -11.5166 -15.3234 -17.5098 10.7108 TIMING: 41463000 CPU: 25729.9, 0.00925203/step Wall: 25729.9, 0.00925203/step, 21.9402 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41463000 1906.3243 10451.7609 6873.9798 97.4255 -81275.9706 527.4322 0.0000 0.0000 24621.4751 -36797.5730 312.8929 -61419.0480 -36619.3767 311.4384 -56.9573 -51.6230 350221.0059 9.9980 9.9224 LDB: ============= START OF LOAD BALANCING ============== 25735.2 LDB: ============== END OF LOAD BALANCING =============== 25735.2 LDB: =============== DONE WITH MIGRATION ================ 25735.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25735.5 LDB: Largest compute 732 load 0.040783 is 12.4% of average load 0.329088 LDB: Average compute 0.011205 is 3.4% of average load 0.329088 LDB: TIME 25735.5 LOAD: AVG 0.329088 MAX 0.352163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25735.5 LOAD: AVG 0.329088 MAX 0.352163 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25735.6 LOAD: AVG 0.329088 MAX 0.346935 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25735.6 LDB: =============== DONE WITH MIGRATION ================ 25735.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41463500 -100.017 -313.881 96.7867 -313.881 388.737 117.212 96.7867 117.212 413.272 GPRESSURE: 41463500 -160.846 -220.57 18.9808 -358.367 467.752 206.032 1.42779 65.3233 415.417 PRESSAVG: 41463500 31.7894 11.6881 -3.9839 11.6881 -25.3587 40.3022 -3.9839 40.3022 7.83415 GPRESSAVG: 41463500 31.2957 10.4769 -4.18582 13.5412 -26.3379 37.8114 -5.54015 40.8429 7.70255 TIMING: 41463500 CPU: 25734.6, 0.0093578/step Wall: 25734.6, 0.0093578/step, 22.1897 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41463500 1932.6557 10584.2090 6929.2777 107.1509 -81496.6374 724.5215 0.0000 0.0000 24399.4311 -36819.3916 310.0711 -61218.8227 -36641.6836 311.7849 233.9970 240.7744 349297.6139 4.7550 4.2201 PRESSURE: 41464000 -376.486 -48.5531 -299.847 -48.5531 150.181 47.915 -299.847 47.915 -424.243 GPRESSURE: 41464000 -310.2 -141.48 -277.118 -68.4796 184.01 57.1487 -182.113 95.2816 -453.613 PRESSAVG: 41464000 31.5593 22.7031 -33.0361 22.7031 1.14054 -45.4123 -33.0361 -45.4123 -10.2326 GPRESSAVG: 41464000 32.1245 20.6527 -32.9439 22.0277 0.567833 -44.5321 -31.8434 -43.4299 -9.28004 TIMING: 41464000 CPU: 25739.2, 0.00930098/step Wall: 25739.2, 0.00930098/step, 22.0536 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41464000 1922.9292 10456.6238 6934.3994 92.9984 -81196.4037 450.6386 0.0000 0.0000 24169.6843 -37169.1300 307.1515 -61338.8143 -36993.2985 310.4656 -216.8496 -193.2679 350779.4594 7.4891 7.8041 PRESSURE: 41464500 312.504 91.7589 -223.951 91.7589 488.432 -477.317 -223.951 -477.317 -185.831 GPRESSURE: 41464500 376.409 129.329 -218.95 139.936 360.701 -584.913 -237.373 -554.895 -129.355 PRESSAVG: 41464500 32.4702 -4.04007 -17.7073 -4.04007 -83.2256 -38.0992 -17.7073 -38.0992 -8.45869 GPRESSAVG: 41464500 31.2778 -3.78408 -17.6653 -5.17987 -84.582 -36.9479 -15.4871 -39.0565 -8.33592 TIMING: 41464500 CPU: 25743.9, 0.00925002/step Wall: 25743.9, 0.00925002/step, 21.9315 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41464500 1889.9831 10386.9217 6902.1618 79.1409 -81713.6939 846.5199 0.0000 0.0000 24346.7981 -37262.1684 309.4023 -61608.9665 -37092.8456 308.8324 205.0348 202.5849 351462.1108 -19.7380 -20.5467 LDB: ============= START OF LOAD BALANCING ============== 25750 LDB: ============== END OF LOAD BALANCING =============== 25750 LDB: =============== DONE WITH MIGRATION ================ 25750 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25750.4 LDB: Largest compute 458 load 0.041394 is 12.6% of average load 0.329570 LDB: Average compute 0.011251 is 3.4% of average load 0.329570 LDB: TIME 25750.4 LOAD: AVG 0.32957 MAX 0.35763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25750.4 LOAD: AVG 0.32957 MAX 0.35763 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25750.4 LOAD: AVG 0.32957 MAX 0.347481 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25750.4 LDB: =============== DONE WITH MIGRATION ================ 25750.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41465000 WRITING COORDINATES TO RESTART FILE AT STEP 41465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41465000 -379.945 69.2737 -229.196 69.2737 -591.869 -379.199 -229.196 -379.199 -384.179 GPRESSURE: 41465000 -439.463 -105.98 -147.542 106.143 -563.609 -251.026 -118.158 -522.135 -328.727 PRESSAVG: 41465000 1.08617 17.0121 -67.5651 17.0121 8.51815 -45.1008 -67.5651 -45.1008 -31.3997 GPRESSAVG: 41465000 0.966415 16.5668 -65.8055 17.716 9.67397 -44.4321 -68.6394 -46.7103 -32.1261 TIMING: 41465000 CPU: 25748.5, 0.00928442/step Wall: 25748.5, 0.00928441/step, 22.0118 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41465000 1926.3061 10430.8005 6853.8149 93.4973 -81419.1812 439.6902 0.0000 0.0000 24419.0983 -37255.9740 310.3211 -61675.0723 -37078.1749 309.3348 -451.9979 -443.9331 349860.3162 -7.2651 -7.1619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41465000 PRESSURE: 41465500 332.09 -211.895 16.0758 -211.895 -142.278 -163.673 16.0758 -163.673 -185.375 GPRESSURE: 41465500 171.382 -190.948 152.028 -53.6201 60.6772 -219.829 -97.614 -67.6784 -97.8945 PRESSAVG: 41465500 13.676 -27.2302 -21.8294 -27.2302 22.6325 15.2839 -21.8294 15.2839 18.8642 GPRESSAVG: 41465500 15.005 -27.9772 -21.6378 -27.8177 22.827 13.7868 -21.3493 18.131 20.275 TIMING: 41465500 CPU: 25753.2, 0.00931159/step Wall: 25753.2, 0.00931159/step, 22.0749 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41465500 1945.7395 10492.6262 6923.6707 87.4417 -81814.0143 717.2149 0.0000 0.0000 24415.3825 -37231.9387 310.2739 -61647.3212 -37047.9969 308.8184 1.4789 44.7217 348890.0502 18.3909 19.3690 PRESSURE: 41466000 272.841 -181.574 -162.252 -181.574 146.771 -61.164 -162.252 -61.164 -96.1688 GPRESSURE: 41466000 187.317 -43.2152 -237.504 -132.627 189.334 -10.2936 -86.4673 -152.555 -56.7948 PRESSAVG: 41466000 -9.78972 10.2139 -14.1636 10.2139 8.22256 16.9076 -14.1636 16.9076 12.1676 GPRESSAVG: 41466000 -8.69464 8.31046 -14.2981 8.95481 7.64815 18.5506 -15.0287 15.5718 12.2037 TIMING: 41466000 CPU: 25757.8, 0.00931923/step Wall: 25757.8, 0.00931923/step, 22.0918 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41466000 1892.3021 10478.8596 6923.5496 89.8995 -81520.2168 700.3146 0.0000 0.0000 24291.1807 -37144.1107 308.6955 -61435.2914 -36962.0492 309.1864 107.8146 106.6184 349581.9625 3.5335 3.7191 PRESSURE: 41466500 -456.26 -175.652 425.016 -175.652 -226.573 -26.0437 425.016 -26.0437 -443.284 GPRESSURE: 41466500 -557.016 -204.596 295.706 -248.791 -84.9093 -47.6823 365.476 179.981 -368.593 PRESSAVG: 41466500 22.2242 -38.2784 -36.5523 -38.2784 -26.2928 -8.57138 -36.5523 -8.57138 -18.4671 GPRESSAVG: 41466500 22.7229 -36.7684 -37.3546 -38.0853 -28.1841 -6.89916 -37.046 -8.88673 -19.6648 TIMING: 41466500 CPU: 25762.5, 0.00930047/step Wall: 25762.5, 0.00930047/step, 22.046 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41466500 1927.2940 10484.4804 6855.9932 87.0631 -81210.5275 430.5694 0.0000 0.0000 24685.4623 -36739.6651 313.7061 -61425.1274 -36556.2622 311.3488 -375.3724 -336.8394 350936.3253 -7.5119 -8.3754 LDB: ============= START OF LOAD BALANCING ============== 25764.9 LDB: ============== END OF LOAD BALANCING =============== 25764.9 LDB: =============== DONE WITH MIGRATION ================ 25764.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25765.3 LDB: Largest compute 1404 load 0.042154 is 12.8% of average load 0.329156 LDB: Average compute 0.011223 is 3.4% of average load 0.329156 LDB: TIME 25765.3 LOAD: AVG 0.329156 MAX 0.351844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25765.3 LOAD: AVG 0.329156 MAX 0.351844 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25765.3 LOAD: AVG 0.329156 MAX 0.346402 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25765.3 LDB: =============== DONE WITH MIGRATION ================ 25765.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41467000 96.4376 45.6935 194.19 45.6935 -324.213 -184.244 194.19 -184.244 202.836 GPRESSURE: 41467000 1.51227 229.371 199.905 -73.2557 -204.975 -287.983 207.282 -149.326 70.7996 PRESSAVG: 41467000 57.878 21.7386 56.9917 21.7386 -25.7277 3.70787 56.9917 3.70787 -0.090419 GPRESSAVG: 41467000 57.4089 20.6443 58.125 23.0466 -25.8786 1.08077 56.3627 4.40354 -2.59999 TIMING: 41467000 CPU: 25767.1, 0.00931428/step Wall: 25767.1, 0.00931428/step, 22.0774 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41467000 1894.8448 10567.0801 6945.3124 87.2076 -81386.0980 596.7257 0.0000 0.0000 24374.9534 -36919.9740 309.7601 -61294.9274 -36742.5352 311.2435 -8.3129 -44.2209 350685.4143 10.6866 9.6434 PRESSURE: 41467500 -762.425 146.825 -137.427 146.825 -882.675 -306.021 -137.427 -306.021 -607.937 GPRESSURE: 41467500 -804.414 67.5546 -163.325 69.0846 -890.326 -430.716 3.84621 -215.018 -565.443 PRESSAVG: 41467500 52.6857 4.4844 46.3934 4.4844 -14.8014 -23.3629 46.3934 -23.3629 -0.905561 GPRESSAVG: 41467500 51.99 2.46737 49.0162 4.42743 -14.43 -22.9663 46.6677 -23.9067 -1.03877 TIMING: 41467500 CPU: 25771.8, 0.00930163/step Wall: 25771.8, 0.00930163/step, 22.0462 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41467500 1918.3228 10607.1723 6939.0980 88.1971 -81102.7086 365.7500 0.0000 0.0000 24401.8532 -36782.3152 310.1019 -61184.1684 -36611.2919 311.4231 -751.0124 -753.3942 350802.9818 12.3263 12.1737 PRESSURE: 41468000 -669.714 -242.287 16.9209 -242.287 -84.9257 93.9953 16.9209 93.9953 -327.209 GPRESSURE: 41468000 -490.327 -205.617 50.9467 -54.3156 -296.555 93.1982 81.1196 -118.843 -290.321 PRESSAVG: 41468000 15.6675 -11.0098 5.02275 -11.0098 -43.9937 26.224 5.02275 26.224 0.0297648 GPRESSAVG: 41468000 15.7822 -12.998 2.56064 -9.97869 -44.3853 23.5051 4.72073 26.1805 -0.895157 TIMING: 41468000 CPU: 25776.4, 0.00932926/step Wall: 25776.4, 0.00932926/step, 22.1103 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41468000 1894.5996 10449.9234 6968.3142 89.2532 -81086.3878 363.7404 0.0000 0.0000 24578.3050 -36742.2521 312.3443 -61320.5570 -36563.0337 310.7903 -360.6163 -359.0676 350563.8770 -9.4321 -9.8328 LDB: ============= START OF LOAD BALANCING ============== 25779.8 LDB: ============== END OF LOAD BALANCING =============== 25779.8 LDB: =============== DONE WITH MIGRATION ================ 25779.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25780.2 LDB: Largest compute 732 load 0.041468 is 12.6% of average load 0.328439 LDB: Average compute 0.011232 is 3.4% of average load 0.328439 LDB: TIME 25780.2 LOAD: AVG 0.328439 MAX 0.355783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25780.2 LOAD: AVG 0.328439 MAX 0.355783 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25780.2 LOAD: AVG 0.328439 MAX 0.346053 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25780.2 LDB: =============== DONE WITH MIGRATION ================ 25780.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41468500 326.073 -110.699 -189.575 -110.699 329.065 262.354 -189.575 262.354 41.0434 GPRESSURE: 41468500 113.609 -206.68 -120.463 25.6357 387.885 251.989 40.1933 210.534 211.37 PRESSAVG: 41468500 43.9682 55.807 7.71168 55.807 -73.1726 -61.2462 7.71168 -61.2462 -1.24384 GPRESSAVG: 41468500 43.2388 57.2998 7.2157 57.43 -73.4014 -60.8087 9.61909 -62.2075 -0.923338 TIMING: 41468500 CPU: 25781.1, 0.00935987/step Wall: 25781.1, 0.00935987/step, 22.1816 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41468500 1868.6126 10412.6288 6951.8089 88.0170 -81380.7382 649.3638 0.0000 0.0000 24344.2528 -37066.0542 309.3699 -61410.3070 -36895.6561 311.0150 232.0605 237.6212 349148.9414 -10.1494 -10.3620 PRESSURE: 41469000 -62.0461 -370.042 13.4626 -370.042 -111.094 28.9591 13.4626 28.9591 343.56 GPRESSURE: 41469000 50.5915 -529.811 126.311 -201.022 -190.363 203.583 103.328 -39.3717 337.396 PRESSAVG: 41469000 -24.9937 36.4989 -71.9064 36.4989 -22.0118 -28.0985 -71.9064 -28.0985 -11.7339 GPRESSAVG: 41469000 -24.2559 36.1917 -70.1736 35.5844 -23.2543 -30.155 -72.3463 -29.3613 -12.4843 TIMING: 41469000 CPU: 25785.8, 0.00932598/step Wall: 25785.8, 0.00932598/step, 22.1 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41469000 1890.8371 10546.6087 6910.8694 80.9542 -81162.5840 581.1509 0.0000 0.0000 24372.7138 -36779.4498 309.7316 -61152.1637 -36603.6672 310.7993 56.8068 65.8750 349376.0816 -19.5798 -19.9981 PRESSURE: 41469500 370.52 -142.978 -279.956 -142.978 346.244 -150.817 -279.956 -150.817 367.706 GPRESSURE: 41469500 466.879 -199.505 -348.545 16.2737 313.391 -65.7526 -106.668 41.4952 379.638 PRESSAVG: 41469500 -39.0104 50.094 12.5493 50.094 55.3031 -30.2934 12.5493 -30.2934 -0.871502 GPRESSAVG: 41469500 -36.9691 49.7091 12.6375 50.1633 57.4043 -29.7562 12.2312 -29.7688 0.0781885 TIMING: 41469500 CPU: 25790.5, 0.00942154/step Wall: 25790.5, 0.00942154/step, 22.3251 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41469500 1905.6004 10606.8135 6946.1700 93.6828 -81616.4902 702.7747 0.0000 0.0000 24663.7222 -36697.7265 313.4298 -61361.4487 -36519.1491 312.4024 361.4902 386.6359 349829.5204 5.1404 6.8378 LDB: ============= START OF LOAD BALANCING ============== 25794.8 LDB: ============== END OF LOAD BALANCING =============== 25794.8 LDB: =============== DONE WITH MIGRATION ================ 25794.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25795.2 LDB: Largest compute 3083 load 0.041068 is 12.4% of average load 0.329972 LDB: Average compute 0.011267 is 3.4% of average load 0.329972 LDB: TIME 25795.2 LOAD: AVG 0.329972 MAX 0.355858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25795.2 LOAD: AVG 0.329972 MAX 0.355858 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25795.2 LOAD: AVG 0.329972 MAX 0.347892 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25795.2 LDB: =============== DONE WITH MIGRATION ================ 25795.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41470000 WRITING COORDINATES TO RESTART FILE AT STEP 41470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41470000 241.004 -70.6739 57.4722 -70.6739 -167.012 -402.493 57.4722 -402.493 15.2301 GPRESSURE: 41470000 193.709 -253.282 -51.6016 3.9549 -106.361 -322.508 129.358 -318.144 14.4391 PRESSAVG: 41470000 17.5663 44.073 38.768 44.073 -4.69051 -60.0952 38.768 -60.0952 -7.31821 GPRESSAVG: 41470000 18.3094 45.444 37.5003 44.0022 -3.89635 -59.2504 39.779 -57.9514 -6.41581 TIMING: 41470000 CPU: 25795.2, 0.00942357/step Wall: 25795.2, 0.00942357/step, 22.3286 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41470000 1967.6493 10527.6833 6925.4629 90.5846 -81441.6888 601.6636 0.0000 0.0000 24552.9039 -36775.7411 312.0215 -61328.6450 -36603.5905 311.9871 29.7408 33.9290 348613.1024 1.8525 2.6658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41470000 PRESSURE: 41470500 -125.324 221.923 -145.754 221.923 -505.914 396.438 -145.754 396.438 -787.652 GPRESSURE: 41470500 -189.577 177.047 -122.937 262.69 -506.914 435.254 28.3847 199.736 -659.088 PRESSAVG: 41470500 51.8689 8.19424 -48.2115 8.19424 -36.1948 -38.1318 -48.2115 -38.1318 7.47178 GPRESSAVG: 41470500 52.8405 9.08797 -48.478 9.23429 -36.4387 -39.3792 -49.7014 -36.8571 6.44437 TIMING: 41470500 CPU: 25799.9, 0.00932352/step Wall: 25799.9, 0.00932352/step, 22.0903 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41470500 1916.5272 10276.1913 6955.9766 102.2665 -81037.7614 433.3637 0.0000 0.0000 24299.3258 -37054.1103 308.7990 -61353.4361 -36885.3920 310.6721 -472.9630 -451.8595 351315.1423 7.7153 7.6154 PRESSURE: 41471000 -415.229 -406.388 50.3141 -406.388 -303.43 -466.774 50.3141 -466.774 -690.367 GPRESSURE: 41471000 -332.799 -321.662 181.776 -311.446 -342.006 -301.992 84.4907 -368.327 -664.382 PRESSAVG: 41471000 0.84858 17.7491 19.3558 17.7491 3.88021 -26.3809 19.3558 -26.3809 5.55214 GPRESSAVG: 41471000 1.85819 16.7283 20.6972 16.8236 1.74857 -25.9003 20.0318 -25.7669 7.09925 TIMING: 41471000 CPU: 25804.6, 0.00939167/step Wall: 25804.6, 0.00939167/step, 22.2504 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41471000 1946.6212 10456.3597 6913.3767 97.0451 -80931.3687 345.7146 0.0000 0.0000 24368.6661 -36803.5854 309.6802 -61172.2515 -36630.2575 310.4676 -469.6756 -446.3959 351029.0039 3.4270 3.5687 LDB: ============= START OF LOAD BALANCING ============== 25809.9 LDB: ============== END OF LOAD BALANCING =============== 25809.9 LDB: =============== DONE WITH MIGRATION ================ 25809.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25810.2 LDB: Largest compute 1040 load 0.039547 is 12.0% of average load 0.328987 LDB: Average compute 0.011238 is 3.4% of average load 0.328987 LDB: TIME 25810.2 LOAD: AVG 0.328987 MAX 0.354584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25810.2 LOAD: AVG 0.328987 MAX 0.354584 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25810.2 LOAD: AVG 0.328987 MAX 0.346354 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25810.2 LDB: =============== DONE WITH MIGRATION ================ 25810.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41471500 340.197 120.911 -90.4861 120.911 134.877 322.356 -90.4861 322.356 -33.3504 GPRESSURE: 41471500 300.168 66.6913 -147.749 171.439 108.984 197.888 -203.376 415.361 31.3033 PRESSAVG: 41471500 26.7095 65.9592 46.3709 65.9592 -6.66264 17.7867 46.3709 17.7867 -17.044 GPRESSAVG: 41471500 26.2549 63.8869 44.8485 63.831 -6.71843 15.1217 43.4408 18.2676 -16.4351 TIMING: 41471500 CPU: 25809.3, 0.00942813/step Wall: 25809.3, 0.00942813/step, 22.3355 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41471500 1918.8478 10416.9962 6945.2136 83.2589 -81367.3879 486.2373 0.0000 0.0000 24423.7186 -37093.1154 310.3798 -61516.8340 -36917.1851 311.2604 147.2412 146.8184 349774.5723 1.0010 1.0338 PRESSURE: 41472000 141.981 -193.413 213.787 -193.413 -111.678 161.674 213.787 161.674 -475.936 GPRESSURE: 41472000 18.7356 -123.664 308.87 -235.52 60.3888 152.869 23.5816 86.1535 -470.7 PRESSAVG: 41472000 -15.0636 33.4051 20.9312 33.4051 38.6203 27.8449 20.9312 27.8449 -5.30013 GPRESSAVG: 41472000 -14.6697 34.3491 18.8809 33.8997 40.9657 28.4866 22.6761 27.423 -5.42039 TIMING: 41472000 CPU: 25813.9, 0.00932151/step Wall: 25813.9, 0.00932151/step, 22.0816 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41472000 1894.5075 10353.3688 6870.8057 82.8033 -81462.4311 588.3891 0.0000 0.0000 24566.2572 -37106.2995 312.1912 -61672.5568 -36925.1331 310.2601 -148.5442 -130.5250 350159.9698 6.0855 6.9585 PRESSURE: 41472500 -538.718 217.974 -475.628 217.974 -403.054 -44.3019 -475.628 -44.3019 84.3112 GPRESSURE: 41472500 -550.505 186.578 -442.499 273.961 -430.544 -38.0411 -231.747 -195.494 186.025 PRESSAVG: 41472500 66.0275 42.2283 1.05258 42.2283 -6.62197 -22.6973 1.05258 -22.6973 25.4357 GPRESSAVG: 41472500 66.0675 43.746 0.104083 40.5532 -6.3509 -21.2273 4.18198 -22.987 25.8109 TIMING: 41472500 CPU: 25818.6, 0.00930912/step Wall: 25818.6, 0.00930912/step, 22.051 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41472500 1911.8144 10401.5882 6889.8471 80.9070 -81381.9046 480.9175 0.0000 0.0000 24708.0540 -36908.7762 313.9932 -61616.8302 -36726.4323 311.2101 -285.8202 -265.0082 348912.2561 28.2804 28.5092 LDB: ============= START OF LOAD BALANCING ============== 25824.7 LDB: ============== END OF LOAD BALANCING =============== 25824.7 LDB: =============== DONE WITH MIGRATION ================ 25824.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25825.1 LDB: Largest compute 798 load 0.042248 is 12.8% of average load 0.331010 LDB: Average compute 0.011285 is 3.4% of average load 0.331010 LDB: TIME 25825.1 LOAD: AVG 0.33101 MAX 0.352323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25825.1 LOAD: AVG 0.33101 MAX 0.352323 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25825.1 LOAD: AVG 0.33101 MAX 0.34843 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25825.1 LDB: =============== DONE WITH MIGRATION ================ 25825.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41473000 481.915 185.923 189.939 185.923 -38.1128 28.5497 189.939 28.5497 783.707 GPRESSURE: 41473000 645.054 195.331 115.447 289.395 13.9527 -50.1135 400.282 -6.28846 637.887 PRESSAVG: 41473000 16.2319 29.1835 10.7159 29.1835 -7.91348 -3.18058 10.7159 -3.18058 -11.0098 GPRESSAVG: 41473000 16.4464 27.6572 11.8694 29.2035 -6.7739 -4.04627 10.5942 -2.37673 -12.0708 TIMING: 41473000 CPU: 25823.2, 0.00927743/step Wall: 25823.2, 0.00927743/step, 21.9746 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41473000 1909.1181 10458.7334 6931.7761 87.4361 -81493.8899 672.4867 0.0000 0.0000 24425.6300 -37008.7095 310.4041 -61434.3395 -36815.4178 311.5064 409.1697 432.2978 347514.7059 -0.8971 -0.7994 PRESSURE: 41473500 907.421 -69.0002 369.006 -69.0002 -242.174 372.042 369.006 372.042 -35.5554 GPRESSURE: 41473500 843.562 -15.1016 262.149 -110.823 -204.832 284.005 480.433 284.908 46.8159 PRESSAVG: 41473500 -20.1366 12.2417 31.7305 12.2417 -25.1386 106.71 31.7305 106.71 -19.6629 GPRESSAVG: 41473500 -21.2225 12.6633 31.5548 13.8371 -24.53 105.581 31.7333 105.663 -18.891 TIMING: 41473500 CPU: 25827.9, 0.00927999/step Wall: 25827.9, 0.00927998/step, 21.9794 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41473500 1909.7675 10437.3027 6923.0528 93.6966 -81779.9011 778.1247 0.0000 0.0000 24554.3130 -37083.6439 312.0394 -61637.9569 -36906.1006 310.9804 209.8974 228.5152 348743.3515 -21.6460 -21.5478 PRESSURE: 41474000 -124.422 294.166 196.72 294.166 -51.1148 -159.769 196.72 -159.769 -71.0571 GPRESSURE: 41474000 -57.2337 227.102 204.284 361.518 -31.5077 -181.098 250.795 -258.77 -37.7908 PRESSAVG: 41474000 43.5999 11.2105 54.783 11.2105 -15.0309 -18.0075 54.783 -18.0075 24.5113 GPRESSAVG: 41474000 44.973 12.7554 54.5362 10.999 -17.7937 -15.5808 55.89 -18.5141 24.6385 TIMING: 41474000 CPU: 25832.5, 0.00932323/step Wall: 25832.5, 0.00932323/step, 22.0805 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41474000 1903.1971 10354.3038 6969.0552 85.0121 -81432.8617 544.3598 0.0000 0.0000 24569.5286 -37007.4051 312.2328 -61576.9337 -36822.3260 311.0010 -82.1979 -42.1774 347609.0850 17.6934 17.2726 PRESSURE: 41474500 -280.989 -252.967 98.6126 -252.967 -181.925 -109.254 98.6126 -109.254 353.154 GPRESSURE: 41474500 -312.47 -125.846 172.194 -84.282 -173.965 14.7116 49.778 -97.2484 430.277 PRESSAVG: 41474500 86.4404 37.6663 4.00285 37.6663 -37.2153 -36.9276 4.00285 -36.9276 -12.6604 GPRESSAVG: 41474500 87.6107 35.607 3.76929 38.3809 -37.2718 -38.593 4.20021 -37.5024 -11.637 TIMING: 41474500 CPU: 25837.2, 0.00928091/step Wall: 25837.2, 0.00928091/step, 21.979 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41474500 1913.3180 10520.6694 6923.7054 80.6902 -81217.6809 468.4313 0.0000 0.0000 24343.8777 -36966.9889 309.3652 -61310.8666 -36792.9547 310.8688 -36.5866 -18.7192 349679.0288 12.1882 12.9006 LDB: ============= START OF LOAD BALANCING ============== 25839.6 LDB: ============== END OF LOAD BALANCING =============== 25839.6 LDB: =============== DONE WITH MIGRATION ================ 25839.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25840 LDB: Largest compute 732 load 0.041313 is 12.5% of average load 0.329346 LDB: Average compute 0.011272 is 3.4% of average load 0.329346 LDB: TIME 25840 LOAD: AVG 0.329346 MAX 0.352762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25840 LOAD: AVG 0.329346 MAX 0.352762 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25840 LOAD: AVG 0.329346 MAX 0.347061 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25840 LDB: =============== DONE WITH MIGRATION ================ 25840 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41475000 WRITING COORDINATES TO RESTART FILE AT STEP 41475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41475000 144.93 -204.487 127.535 -204.487 491.861 -191.83 127.535 -191.83 710.438 GPRESSURE: 41475000 353.754 -98.7221 8.26419 -309.301 350.588 -120.083 -35.7599 -299.307 743.405 PRESSAVG: 41475000 88.6333 27.1741 -47.5264 27.1741 -77.7462 -24.4083 -47.5264 -24.4083 15.5166 GPRESSAVG: 41475000 89.0005 27.8237 -49.7433 27.6612 -76.8252 -22.5688 -47.2621 -25.2792 15.8234 TIMING: 41475000 CPU: 25841.9, 0.00942033/step Wall: 25841.9, 0.00942033/step, 22.3079 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41475000 1894.0550 10418.6815 6950.3124 106.2508 -81353.5017 656.9570 0.0000 0.0000 24245.5486 -37081.6963 308.1156 -61327.2449 -36900.6939 310.4472 449.0763 482.5823 348955.6545 8.8012 9.3329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41475000 PRESSURE: 41475500 -866.926 -38.6393 138.442 -38.6393 -395.241 -54.4817 138.442 -54.4817 -90.1428 GPRESSURE: 41475500 -714.295 101.54 88.8427 -123.183 -468.555 -99.1378 112.167 -30.0149 -111.803 PRESSAVG: 41475500 13.3025 -42.587 -15.5459 -42.587 17.0225 90.2684 -15.5459 90.2684 10.2718 GPRESSAVG: 41475500 13.583 -42.9338 -14.8885 -43.6793 18.8869 88.6604 -16.8171 88.6508 9.58303 TIMING: 41475500 CPU: 25846.5, 0.00928541/step Wall: 25846.5, 0.00928541/step, 21.9871 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41475500 1932.5705 10433.8734 6916.2462 89.3225 -81208.9257 440.8255 0.0000 0.0000 24058.4750 -37337.6127 305.7382 -61396.0876 -37157.7668 309.6166 -450.7700 -431.5511 349443.5241 13.5323 14.0176 PRESSURE: 41476000 -183.638 -172.264 36.6769 -172.264 -34.4932 -45.5975 36.6769 -45.5975 60.5758 GPRESSURE: 41476000 -63.5875 -202.865 31.8162 1.21422 29.4129 -51.95 189.437 -37.7232 -85.6899 PRESSAVG: 41476000 47.4505 14.6435 34.712 14.6435 -8.15069 68.9 34.712 68.9 -17.6673 GPRESSAVG: 41476000 47.744 14.6786 33.2227 14.4097 -7.94735 68.7899 35.6027 69.7032 -18.1518 TIMING: 41476000 CPU: 25851.2, 0.00930432/step Wall: 25851.2, 0.00930432/step, 22.0306 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41476000 1914.4450 10508.9833 6932.9602 87.3497 -81428.3182 430.1174 0.0000 0.0000 24258.5133 -37295.9492 308.2803 -61554.4625 -37118.4558 310.2982 -52.5186 -39.9548 348857.3167 7.2108 7.2150 LDB: ============= START OF LOAD BALANCING ============== 25854.6 LDB: ============== END OF LOAD BALANCING =============== 25854.6 LDB: =============== DONE WITH MIGRATION ================ 25854.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25854.9 LDB: Largest compute 798 load 0.041321 is 12.5% of average load 0.330657 LDB: Average compute 0.011345 is 3.4% of average load 0.330657 LDB: TIME 25854.9 LOAD: AVG 0.330657 MAX 0.353342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25854.9 LOAD: AVG 0.330657 MAX 0.353342 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25854.9 LOAD: AVG 0.330657 MAX 0.348533 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25854.9 LDB: =============== DONE WITH MIGRATION ================ 25854.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41476500 -168.168 -378.632 -154.134 -378.632 94.5324 -34.252 -154.134 -34.252 -125.787 GPRESSURE: 41476500 -49.7633 -376.492 -191.176 -298.369 12.7094 -53.0886 -245.118 20.2099 -192.444 PRESSAVG: 41476500 25.3158 -76.724 27.6286 -76.724 34.9101 5.45148 27.6286 5.45148 -1.98688 GPRESSAVG: 41476500 25.3066 -77.4357 27.5886 -77.6277 34.2722 5.18043 26.8173 3.81495 -1.03421 TIMING: 41476500 CPU: 25855.8, 0.00928547/step Wall: 25855.8, 0.00928547/step, 21.9846 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41476500 1915.4357 10498.3632 6872.6994 92.8238 -81500.7431 582.6946 0.0000 0.0000 24396.3490 -37142.3775 310.0320 -61538.7265 -36967.0507 310.2875 -66.4742 -76.4992 348605.9552 19.4130 19.5149 PRESSURE: 41477000 -77.3204 -126.324 109.039 -126.324 329.075 -60.2598 109.039 -60.2598 -10.9309 GPRESSURE: 41477000 42.7048 -45.1413 253.162 -108.871 350.141 -98.8358 41.376 -152.701 -84.1488 PRESSAVG: 41477000 40.2625 -75.9909 8.90054 -75.9909 -30.1645 26.5344 8.90054 26.5344 -28.3587 GPRESSAVG: 41477000 40.3193 -77.1255 7.9165 -74.263 -31.5342 26.4453 8.8428 25.5404 -29.116 TIMING: 41477000 CPU: 25860.5, 0.009295/step Wall: 25860.5, 0.009295/step, 22.0059 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41477000 1855.5872 10500.9382 6906.3124 97.6772 -81334.5841 627.0907 0.0000 0.0000 24446.8804 -36900.0980 310.6741 -61346.9784 -36712.6984 310.9399 80.2745 102.8989 350554.6179 -6.0869 -6.7769 PRESSURE: 41477500 -307.676 -391.934 297.327 -391.934 172.991 147.31 297.327 147.31 -153.489 GPRESSURE: 41477500 -308.695 -356.939 321.498 -483.081 207.979 137.388 153.904 218.649 -138.334 PRESSAVG: 41477500 48.2448 9.64214 -53.1299 9.64214 -65.6408 7.28532 -53.1299 7.28532 -12.8655 GPRESSAVG: 41477500 46.7992 8.38614 -53.0359 9.55595 -65.4781 6.68433 -54.3304 7.86411 -12.8266 TIMING: 41477500 CPU: 25865.1, 0.00925058/step Wall: 25865.1, 0.00925058/step, 21.8995 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41477500 1917.1813 10532.6880 6936.5806 90.3131 -81623.7137 653.0670 0.0000 0.0000 24333.2795 -37160.6041 309.2305 -61493.8836 -36980.0900 310.5641 -96.0583 -79.6835 348950.9282 -10.0872 -10.5018 LDB: ============= START OF LOAD BALANCING ============== 25869.4 LDB: ============== END OF LOAD BALANCING =============== 25869.4 LDB: =============== DONE WITH MIGRATION ================ 25869.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25869.8 LDB: Largest compute 798 load 0.043184 is 13.1% of average load 0.329855 LDB: Average compute 0.011248 is 3.4% of average load 0.329855 LDB: TIME 25869.8 LOAD: AVG 0.329855 MAX 0.352971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25869.8 LOAD: AVG 0.329855 MAX 0.352971 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25869.8 LOAD: AVG 0.329855 MAX 0.34751 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25869.8 LDB: =============== DONE WITH MIGRATION ================ 25869.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41478000 278.137 -147.825 80.5336 -147.825 424.192 -160.332 80.5336 -160.332 598.213 GPRESSURE: 41478000 250.704 -53.2989 78.3123 -103.273 563.635 0.518324 84.2002 -228.86 570.907 PRESSAVG: 41478000 -6.98817 46.8605 -20.8804 46.8605 4.28728 -23.2765 -20.8804 -23.2765 34.3058 GPRESSAVG: 41478000 -5.97092 47.1117 -21.9616 46.6598 5.65295 -23.4191 -20.485 -23.8822 34.0052 TIMING: 41478000 CPU: 25869.7, 0.00930135/step Wall: 25869.7, 0.00930136/step, 22.0184 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41478000 1876.0757 10515.7482 6856.2612 79.6449 -81584.7316 806.2233 0.0000 0.0000 24306.9579 -37143.8205 308.8960 -61450.7784 -36976.9397 310.1236 433.5144 461.7490 350631.0739 10.5350 11.2291 PRESSURE: 41478500 309.357 -126.751 111.42 -126.751 163.692 -102.024 111.42 -102.024 -163.522 GPRESSURE: 41478500 185.023 -145.974 131.305 -42.5422 197.163 -131.312 135.807 -65.4259 -51.1999 PRESSAVG: 41478500 37.0584 39.551 -78.4841 39.551 -41.0619 5.48968 -78.4841 5.48968 -13.1417 GPRESSAVG: 41478500 36.5189 40.9434 -76.5051 39.316 -40.4866 6.0291 -76.3113 4.85541 -11.9134 TIMING: 41478500 CPU: 25874.4, 0.00930325/step Wall: 25874.4, 0.00930325/step, 22.0216 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41478500 1895.1996 10487.6421 6935.0943 106.4304 -81337.3707 601.7863 0.0000 0.0000 24345.3063 -36965.9116 309.3833 -61311.2179 -36792.9015 309.9601 103.1759 110.3285 350546.7503 -5.7151 -5.2937 PRESSURE: 41479000 4.18532 -203.896 111.045 -203.896 -82.5953 -149.106 111.045 -149.106 -230.726 GPRESSURE: 41479000 -12.9018 -128.453 120.703 -288.398 -103.043 -147.2 106.106 -136.282 -92.5489 PRESSAVG: 41479000 43.5475 34.7652 -100.656 34.7652 -23.6554 -26.9997 -100.656 -26.9997 33.4218 GPRESSAVG: 41479000 44.4273 33.2197 -100.005 35.7872 -23.5824 -26.4638 -102.426 -26.215 34.5932 TIMING: 41479000 CPU: 25879.1, 0.00931236/step Wall: 25879.1, 0.00931236/step, 22.0418 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41479000 1894.3930 10315.6009 6904.4302 89.8847 -81243.8067 560.8528 0.0000 0.0000 24659.5067 -36819.1384 313.3762 -61478.6451 -36636.7798 309.7782 -103.0454 -69.4980 350372.5757 17.7713 18.4794 LDB: ============= START OF LOAD BALANCING ============== 25884.3 LDB: ============== END OF LOAD BALANCING =============== 25884.3 LDB: =============== DONE WITH MIGRATION ================ 25884.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25884.7 LDB: Largest compute 732 load 0.043398 is 13.1% of average load 0.330405 LDB: Average compute 0.011257 is 3.4% of average load 0.330405 LDB: TIME 25884.7 LOAD: AVG 0.330405 MAX 0.35808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25884.7 LOAD: AVG 0.330405 MAX 0.35808 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25884.7 LOAD: AVG 0.330405 MAX 0.34807 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25884.7 LDB: =============== DONE WITH MIGRATION ================ 25884.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41479500 448.182 -195.945 42.1501 -195.945 250.609 -465.1 42.1501 -465.1 -307.364 GPRESSURE: 41479500 326.72 -189.696 105.914 -208.012 359.467 -293.988 -80.5806 -425.358 -207.41 PRESSAVG: 41479500 -13.8884 -1.06091 17.3977 -1.06091 -3.29969 15.2658 17.3977 15.2658 33.0849 GPRESSAVG: 41479500 -14.0115 -1.17277 18.9348 0.964074 -1.22186 16.91 19.8873 16.7292 32.8999 TIMING: 41479500 CPU: 25883.7, 0.00936893/step Wall: 25883.7, 0.00936893/step, 22.1744 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41479500 1915.5427 10505.8377 6872.6576 96.4861 -81211.4026 490.3515 0.0000 0.0000 24450.8321 -36879.6950 310.7244 -61330.5271 -36702.9521 310.7000 130.4756 159.5921 347752.3636 5.2989 5.8889 PRESSURE: 41480000 -235.308 262.842 409.231 262.842 -426.436 -148.867 409.231 -148.867 -524.572 GPRESSURE: 41480000 -261.061 83.0569 353.743 334.091 -393.017 -30.1848 485.768 -63.6778 -470.653 PRESSAVG: 41480000 -9.43027 -13.8388 33.8599 -13.8388 17.1966 -25.014 33.8599 -25.014 0.99268 GPRESSAVG: 41480000 -5.79019 -12.763 30.7966 -14.7013 17.0023 -25.6075 33.761 -25.1993 -1.98112 TIMING: 41480000 CPU: 25888.4, 0.00929894/step Wall: 25888.4, 0.00929894/step, 22.0075 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41480000 1915.9882 10281.5733 6881.7875 82.4523 -81192.2986 543.7830 0.0000 0.0000 24502.6381 -36984.0762 311.3827 -61486.7143 -36795.4393 311.0976 -395.4387 -374.9103 350701.3428 2.9197 3.0770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41480000 WRITING COORDINATES TO DCD FILE AT STEP 41480000 WRITING COORDINATES TO RESTART FILE AT STEP 41480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41480500 -270.471 9.18496 360.461 9.18496 47.8847 252.175 360.461 252.175 37.3421 GPRESSURE: 41480500 -184.355 180.138 446.672 -10.5869 68.648 194.223 352.324 112.877 53.3791 PRESSAVG: 41480500 -27.6027 20.2751 22.8628 20.2751 9.37495 16.4557 22.8628 16.4557 5.63612 GPRESSAVG: 41480500 -27.897 19.8426 22.8798 19.0193 13.3033 17.1098 24.1934 15.359 7.04429 TIMING: 41480500 CPU: 25893, 0.00932391/step Wall: 25893, 0.0093239/step, 22.0653 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41480500 1885.8423 10431.8538 6898.1363 88.3975 -81244.1038 664.6926 0.0000 0.0000 24604.2544 -36670.9268 312.6741 -61275.1812 -36492.9421 310.2942 -61.7482 -20.7761 351341.2627 -4.1972 -2.5165 LDB: ============= START OF LOAD BALANCING ============== 25899.2 LDB: ============== END OF LOAD BALANCING =============== 25899.2 LDB: =============== DONE WITH MIGRATION ================ 25899.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25899.6 LDB: Largest compute 502 load 0.039872 is 12.1% of average load 0.328809 LDB: Average compute 0.011203 is 3.4% of average load 0.328809 LDB: TIME 25899.6 LOAD: AVG 0.328809 MAX 0.356251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25899.6 LOAD: AVG 0.328809 MAX 0.356251 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25899.6 LOAD: AVG 0.328809 MAX 0.346554 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25899.6 LDB: =============== DONE WITH MIGRATION ================ 25899.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41481000 -474.568 219.041 -251.171 219.041 -509.459 -168.121 -251.171 -168.121 161.79 GPRESSURE: 41481000 -371.645 104.241 -94.4549 190.16 -334.643 -20.5867 -273.485 -177.795 -10.9475 PRESSAVG: 41481000 -21.181 -23.7162 -19.7425 -23.7162 28.4322 22.717 -19.7425 22.717 -1.69396 GPRESSAVG: 41481000 -20.3501 -23.787 -19.1004 -22.8249 29.85 23.7148 -22.1231 20.7434 -1.62695 TIMING: 41481000 CPU: 25897.7, 0.0093368/step Wall: 25897.7, 0.0093368/step, 22.0945 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41481000 1969.4105 10421.7913 6861.6426 84.9960 -81101.9716 436.0908 0.0000 0.0000 24559.4135 -36768.6271 312.1042 -61328.0405 -36584.1130 311.6538 -274.0794 -239.0786 350693.8710 1.8524 2.6243 PRESSURE: 41481500 1012.38 210.983 -72.1366 210.983 120.377 174.894 -72.1366 174.894 1006.81 GPRESSURE: 41481500 950.857 238.074 -19.2525 271.536 236.093 249.265 -80.1971 167.458 953.273 PRESSAVG: 41481500 20.4486 -23.4073 -39.756 -23.4073 -28.0067 -35.9608 -39.756 -35.9608 -5.41278 GPRESSAVG: 41481500 19.478 -21.2625 -38.2728 -21.5149 -26.4824 -35.1716 -40.2109 -35.1235 -5.00708 TIMING: 41481500 CPU: 25902.4, 0.00932291/step Wall: 25902.4, 0.00932291/step, 22.0603 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41481500 1929.9228 10515.0226 6942.8763 87.6280 -81507.3131 785.5307 0.0000 0.0000 24568.9349 -36677.3977 312.2252 -61246.3326 -36512.5674 311.8971 713.1874 713.4080 349701.4803 -4.3237 -4.0038 PRESSURE: 41482000 846.56 344.912 169.848 344.912 121.79 -58.0627 169.848 -58.0627 -22.8947 GPRESSURE: 41482000 673.893 494.847 310.936 204.116 180.494 -112.093 25.3906 211.902 127.833 PRESSAVG: 41482000 46.5907 18.8646 -10.0715 18.8646 -82.1224 41.3052 -10.0715 41.3052 -3.52515 GPRESSAVG: 41482000 45.3371 17.7337 -10.6985 19.1357 -80.1583 42.019 -7.93016 40.7933 -2.8485 TIMING: 41482000 CPU: 25907, 0.00928993/step Wall: 25907, 0.00928993/step, 21.981 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41482000 1935.9542 10392.2731 6865.8040 84.6871 -81556.0979 762.4358 0.0000 0.0000 24597.7269 -36917.2168 312.5911 -61514.9437 -36733.8515 311.9973 315.1519 327.4064 349015.9066 -13.0189 -12.5566 PRESSURE: 41482500 -487.393 151.079 -92.4983 151.079 33.0257 -561.168 -92.4983 -561.168 -357.336 GPRESSURE: 41482500 -360.277 114.381 -142.528 34.0981 33.4186 -644.966 -220.22 -567.961 -429.475 PRESSAVG: 41482500 21.4103 31.0039 -13.2487 31.0039 -2.18237 -31.6162 -13.2487 -31.6162 -4.07881 GPRESSAVG: 41482500 22.7089 31.3338 -13.4233 32.0826 -4.00747 -32.1186 -13.9078 -31.2687 -5.27435 TIMING: 41482500 CPU: 25911.7, 0.00927964/step Wall: 25911.7, 0.00927964/step, 21.9554 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41482500 1954.4728 10405.3437 6836.2655 88.8790 -81504.0866 759.4308 0.0000 0.0000 24375.1482 -37084.5464 309.7626 -61459.6946 -36907.3771 310.4095 -270.5678 -252.1113 349724.4278 5.0497 4.4757 LDB: ============= START OF LOAD BALANCING ============== 25914.1 LDB: ============== END OF LOAD BALANCING =============== 25914.1 LDB: =============== DONE WITH MIGRATION ================ 25914.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25914.5 LDB: Largest compute 854 load 0.042898 is 13.0% of average load 0.329965 LDB: Average compute 0.011268 is 3.4% of average load 0.329965 LDB: TIME 25914.5 LOAD: AVG 0.329965 MAX 0.353387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25914.5 LOAD: AVG 0.329965 MAX 0.353387 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25914.5 LOAD: AVG 0.329965 MAX 0.347583 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25914.5 LDB: =============== DONE WITH MIGRATION ================ 25914.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41483000 -28.5403 -98.8816 -50.4476 -98.8816 382.547 -107.304 -50.4476 -107.304 76.389 GPRESSURE: 41483000 -66.2485 46.4422 -71.1299 115.73 448.232 -104.781 -147.825 -29.0177 87.6952 PRESSAVG: 41483000 -52.9416 20.2674 -51.8613 20.2674 87.7191 0.179777 -51.8613 0.179777 3.84438 GPRESSAVG: 41483000 -52.9206 21.534 -51.0143 22.6529 88.9548 -0.603416 -49.6964 1.74651 3.8764 TIMING: 41483000 CPU: 25916.3, 0.00928745/step Wall: 25916.3, 0.00928745/step, 21.9726 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41483000 1944.6427 10318.5387 6882.0714 86.6359 -81536.2964 666.1249 0.0000 0.0000 24454.7357 -37183.5471 310.7740 -61638.2828 -37005.4392 309.6216 143.4653 156.5595 349783.2279 12.8740 13.3035 PRESSURE: 41483500 139.521 -35.7393 159.439 -35.7393 -313.357 115.423 159.439 115.423 -324.227 GPRESSURE: 41483500 51.1454 -53.0165 121.677 -7.95871 -145.991 209.6 175.646 146.76 -330.355 PRESSAVG: 41483500 35.5483 -11.5785 -24.2721 -11.5785 -37.9567 66.5975 -24.2721 66.5975 20.7467 GPRESSAVG: 41483500 37.6049 -11.39 -24.0844 -13.4962 -39.5456 65.2834 -25.9238 66.7687 20.1348 TIMING: 41483500 CPU: 25921, 0.00932211/step Wall: 25921, 0.00932211/step, 22.0533 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41483500 1939.5819 10439.2254 6932.3554 83.2915 -81500.3755 770.0410 0.0000 0.0000 24375.7882 -36960.0921 309.7707 -61335.8803 -36787.3007 309.3880 -166.0207 -141.7335 350718.6216 6.1128 6.0647 PRESSURE: 41484000 -417.101 -87.706 -94.0389 -87.706 325.788 -76.6794 -94.0389 -76.6794 38.1228 GPRESSURE: 41484000 -363.549 -115.509 -71.0782 -73.7987 347.46 -156.469 -51.012 -202.299 -35.8758 PRESSAVG: 41484000 30.8875 -13.8371 30.0748 -13.8371 -10.0997 -21.1574 30.0748 -21.1574 3.67309 GPRESSAVG: 41484000 31.8894 -12.4796 29.5014 -13.6175 -10.3389 -20.4443 29.1039 -21.6802 3.58898 TIMING: 41484000 CPU: 25925.6, 0.00932879/step Wall: 25925.6, 0.00932879/step, 22.0678 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41484000 1969.5846 10570.3648 6948.4944 85.7824 -81309.0225 589.0079 0.0000 0.0000 24499.1176 -36646.6708 311.3380 -61145.7884 -36474.0929 310.3885 -17.7301 -17.3218 351109.8652 8.1536 8.3798 LDB: ============= START OF LOAD BALANCING ============== 25929 LDB: ============== END OF LOAD BALANCING =============== 25929 LDB: =============== DONE WITH MIGRATION ================ 25929 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25929.4 LDB: Largest compute 1184 load 0.040647 is 12.4% of average load 0.328871 LDB: Average compute 0.011201 is 3.4% of average load 0.328871 LDB: TIME 25929.4 LOAD: AVG 0.328871 MAX 0.355046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25929.4 LOAD: AVG 0.328871 MAX 0.355046 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25929.4 LOAD: AVG 0.328871 MAX 0.346745 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25929.4 LDB: =============== DONE WITH MIGRATION ================ 25929.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41484500 40.6241 405.439 -89.5505 405.439 -334.312 -129.025 -89.5505 -129.025 -652.273 GPRESSURE: 41484500 44.5311 431.876 -60.6582 325.347 -370.858 -209.558 -111.076 -163.785 -569.956 PRESSAVG: 41484500 42.3847 40.7609 56.8624 40.7609 5.41151 -35.5427 56.8624 -35.5427 -5.7483 GPRESSAVG: 41484500 43.0855 39.6955 56.8163 39.9799 6.36987 -35.1427 58.5982 -34.5623 -6.12965 TIMING: 41484500 CPU: 25930.3, 0.00936283/step Wall: 25930.3, 0.00936283/step, 22.147 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41484500 1942.5417 10547.2102 6916.0907 87.2579 -81267.0907 583.8084 0.0000 0.0000 24571.2872 -36618.8947 312.2551 -61190.1819 -36440.7786 311.9919 -315.3201 -298.7608 351582.9403 14.0160 14.4419 WRITING COORDINATES TO DCD FILE AT STEP 41485000 WRITING COORDINATES TO RESTART FILE AT STEP 41485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41485000 679.245 268.951 304.791 268.951 -423.769 -282.305 304.791 -282.305 106.88 GPRESSURE: 41485000 579.147 319.642 292.355 263.952 -492.834 -172.343 237.314 -72.9642 260.461 PRESSAVG: 41485000 27.2488 20.8613 0.264397 20.8613 -90.4322 10.7339 0.264397 10.7339 0.258106 GPRESSAVG: 41485000 26.8274 19.2098 -0.461231 20.7552 -90.026 12.2393 0.335036 9.66101 -0.779011 TIMING: 41485000 CPU: 25935, 0.00930515/step Wall: 25935, 0.00930515/step, 22.0093 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41485000 1916.7427 10383.8438 6876.0170 97.5232 -81280.0443 641.9103 0.0000 0.0000 24540.1104 -36823.8968 311.8589 -61364.0072 -36647.1149 311.8041 120.7853 115.5911 349091.2228 -20.9751 -21.3259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41485000 PRESSURE: 41485500 463.738 145.914 43.0321 145.914 -359.62 -162.823 43.0321 -162.823 179.186 GPRESSURE: 41485500 463.08 33.7121 -86.8398 64.5081 -215.061 -108.055 167.027 4.3088 56.9498 PRESSAVG: 41485500 92.0768 6.67867 5.48075 6.67867 -62.0204 66.009 5.48075 66.009 24.6401 GPRESSAVG: 41485500 91.5071 5.91113 5.75334 5.51704 -61.668 65.9769 6.38908 67.2559 24.9856 TIMING: 41485500 CPU: 25939.6, 0.00930639/step Wall: 25939.6, 0.00930639/step, 22.0109 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41485500 1860.3467 10392.3329 6906.2663 91.1695 -81231.9896 587.9857 0.0000 0.0000 24252.1836 -37141.7049 308.1999 -61393.8885 -36957.5306 311.4599 94.4349 101.6566 349841.1246 18.2321 18.2749 LDB: ============= START OF LOAD BALANCING ============== 25943.9 LDB: ============== END OF LOAD BALANCING =============== 25943.9 LDB: =============== DONE WITH MIGRATION ================ 25943.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25944.3 LDB: Largest compute 854 load 0.041141 is 12.5% of average load 0.329105 LDB: Average compute 0.011241 is 3.4% of average load 0.329105 LDB: TIME 25944.3 LOAD: AVG 0.329105 MAX 0.358935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25944.3 LOAD: AVG 0.329105 MAX 0.358935 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25944.3 LOAD: AVG 0.329105 MAX 0.34652 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25944.3 LDB: =============== DONE WITH MIGRATION ================ 25944.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41486000 -300.896 -13.1804 -181.817 -13.1804 -590.159 -72.3677 -181.817 -72.3677 -44.3741 GPRESSURE: 41486000 -215.469 -63.5826 -63.5276 40.4355 -684.268 -116.263 -261.451 13.2384 -7.17792 PRESSAVG: 41486000 72.241 -9.2067 7.21199 -9.2067 -58.5536 29.3698 7.21199 29.3698 27.5676 GPRESSAVG: 41486000 73.5352 -7.47074 6.84442 -8.68427 -59.2804 29.8081 8.25006 30.3079 28.51 TIMING: 41486000 CPU: 25944.3, 0.0093434/step Wall: 25944.3, 0.0093434/step, 22.0971 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41486000 1838.1386 10323.0971 6874.6483 91.6048 -80819.4767 379.0811 0.0000 0.0000 24407.2590 -36905.6478 310.1706 -61312.9068 -36720.2328 309.9286 -311.8096 -302.3051 351388.7725 13.7516 14.2549 PRESSURE: 41486500 -175.09 -413.581 33.0088 -413.581 -812.605 43.9132 33.0088 43.9132 -387.438 GPRESSURE: 41486500 -133.63 -436.071 109.076 -338.749 -888.502 -33.8093 160.02 37.4731 -326.64 PRESSAVG: 41486500 92.9131 11.9138 14.7609 11.9138 -103.967 -28.5589 14.7609 -28.5589 -12.22 GPRESSAVG: 41486500 92.069 10.9269 15.2175 13.5967 -103.705 -28.6397 14.063 -27.3315 -12.7786 TIMING: 41486500 CPU: 25948.9, 0.00926811/step Wall: 25948.9, 0.00926811/step, 21.9178 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41486500 1880.8629 10452.4916 6922.0344 84.9967 -81098.5370 449.2767 0.0000 0.0000 24421.8827 -36886.9919 310.3565 -61308.8746 -36705.6072 310.9163 -458.3777 -449.5905 350582.4789 -7.7580 -8.1381 PRESSURE: 41487000 416.525 -216.201 -68.4489 -216.201 85.3729 407.513 -68.4489 407.513 264.297 GPRESSURE: 41487000 480.5 -139.971 -50.4511 -187.416 14.2801 350.968 -39.859 357.219 285.613 PRESSAVG: 41487000 63.558 -28.1556 6.23156 -28.1556 -99.98 49.3367 6.23156 49.3367 0.459431 GPRESSAVG: 41487000 62.889 -29.2427 4.85407 -28.6194 -101.725 50.2762 8.13433 48.8898 3.04268 TIMING: 41487000 CPU: 25953.6, 0.00928961/step Wall: 25953.6, 0.00928961/step, 21.9673 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41487000 1846.3092 10497.5594 6904.8736 100.7041 -81370.8270 647.4133 0.0000 0.0000 24426.7358 -36947.2315 310.4181 -61373.9674 -36767.4585 311.1405 255.3983 260.1308 350963.6968 -11.9875 -11.9312 LDB: ============= START OF LOAD BALANCING ============== 25958.8 LDB: ============== END OF LOAD BALANCING =============== 25958.8 LDB: =============== DONE WITH MIGRATION ================ 25958.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25959.2 LDB: Largest compute 1316 load 0.042328 is 12.8% of average load 0.330430 LDB: Average compute 0.011248 is 3.4% of average load 0.330430 LDB: TIME 25959.2 LOAD: AVG 0.33043 MAX 0.363488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25959.2 LOAD: AVG 0.33043 MAX 0.363488 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25959.2 LOAD: AVG 0.33043 MAX 0.348274 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25959.2 LDB: =============== DONE WITH MIGRATION ================ 25959.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41487500 520.408 -171.083 -170.619 -171.083 -220.101 -154.348 -170.619 -154.348 -104.129 GPRESSURE: 41487500 642.805 -87.0339 -311.887 -15.5834 -280.831 -75.8463 -186.689 -283.781 -87.5106 PRESSAVG: 41487500 56.0466 27.1578 -18.4632 27.1578 -85.2656 -39.2198 -18.4632 -39.2198 -4.91808 GPRESSAVG: 41487500 55.7685 27.3998 -17.5701 26.6129 -84.1473 -39.6516 -19.1824 -40.5053 -5.67321 TIMING: 41487500 CPU: 25958.2, 0.00932497/step Wall: 25958.2, 0.00932497/step, 22.0497 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41487500 1893.4627 10506.6721 6897.4206 92.4309 -81584.3642 755.6457 0.0000 0.0000 24402.9980 -37035.7343 310.1165 -61438.7323 -36861.0356 310.9359 65.3928 91.4878 349511.3319 -11.3790 -11.3507 PRESSURE: 41488000 -634.051 77.2236 -107.794 77.2236 -538.603 92.3225 -107.794 92.3225 -334.351 GPRESSURE: 41488000 -730.53 128.153 -43.7399 -35.9589 -380.694 72.9495 -142.35 2.02993 -403.018 PRESSAVG: 41488000 32.3043 1.28047 39.1473 1.28047 -18.2964 -30.0008 39.1473 -30.0008 8.92883 GPRESSAVG: 41488000 33.0877 0.158855 38.4826 4.41271 -18.0266 -30.8279 41.5487 -31.2785 8.79038 TIMING: 41488000 CPU: 25962.9, 0.00927238/step Wall: 25962.9, 0.00927238/step, 21.924 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41488000 1933.6088 10483.5139 6892.7583 91.5052 -81190.0172 370.3306 0.0000 0.0000 24514.8763 -36903.4241 311.5382 -61418.3004 -36734.7266 311.1130 -502.3349 -504.7476 349424.9178 7.6456 7.9505 PRESSURE: 41488500 323.646 -86.911 332.383 -86.911 -42.7402 315.107 332.383 315.107 -268.87 GPRESSURE: 41488500 179.367 -100.852 203.887 -116.827 31.2369 361.142 335.965 377.787 -101.776 PRESSAVG: 41488500 -8.90793 -18.5271 -28.566 -18.5271 1.82992 14.3603 -28.566 14.3603 23.3801 GPRESSAVG: 41488500 -11.3996 -17.9214 -29.0525 -17.9744 1.54304 14.7045 -29.0363 14.9003 24.267 TIMING: 41488500 CPU: 25967.5, 0.00931014/step Wall: 25967.5, 0.00931014/step, 22.012 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41488500 1935.5600 10447.5694 6897.1399 88.6790 -81711.5907 684.0297 0.0000 0.0000 24428.8345 -37229.7782 310.4448 -61658.6127 -37050.3520 310.5346 4.0119 36.2760 348789.1776 5.4340 4.8035 LDB: ============= START OF LOAD BALANCING ============== 25973.7 LDB: ============== END OF LOAD BALANCING =============== 25973.7 LDB: =============== DONE WITH MIGRATION ================ 25973.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25974.1 LDB: Largest compute 1118 load 0.043817 is 13.3% of average load 0.329702 LDB: Average compute 0.011253 is 3.4% of average load 0.329702 LDB: TIME 25974.1 LOAD: AVG 0.329702 MAX 0.356393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25974.1 LOAD: AVG 0.329702 MAX 0.356393 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25974.1 LOAD: AVG 0.329702 MAX 0.347129 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25974.1 LDB: =============== DONE WITH MIGRATION ================ 25974.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41489000 -238.868 -7.74687 733.902 -7.74687 -49.858 153.254 733.902 153.254 -324.515 GPRESSURE: 41489000 -198.676 145.454 626.974 -5.54598 -75.3242 151.519 510.414 46.4664 -268.297 PRESSAVG: 41489000 -9.28482 8.15923 -16.9557 8.15923 -38.8224 -14.7595 -16.9557 -14.7595 5.16443 GPRESSAVG: 41489000 -5.78324 9.35903 -15.7985 8.67533 -40.5263 -15.3491 -18.1564 -16.2888 5.97255 TIMING: 41489000 CPU: 25972.2, 0.00929197/step Wall: 25972.2, 0.00929197/step, 21.9678 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41489000 1832.0697 10524.0054 6898.2246 90.1983 -81214.8884 360.1789 0.0000 0.0000 24170.6959 -37339.5157 307.1643 -61510.2116 -37158.7042 309.5967 -204.4135 -180.7657 349306.1407 -14.3143 -13.4457 PRESSURE: 41489500 -202.923 -443.175 30.4366 -443.175 306.493 -529.375 30.4366 -529.375 -160.303 GPRESSURE: 41489500 -227.598 -258.938 -76.2208 -359.868 375.292 -546.34 25.2584 -331.111 -239.9 PRESSAVG: 41489500 21.5872 23.7012 46.3326 23.7012 -19.2316 -9.43998 46.3326 -9.43998 -1.84374 GPRESSAVG: 41489500 21.5382 23.3874 45.5461 24.0121 -21.3861 -10.9802 48.0999 -10.2075 0.306735 TIMING: 41489500 CPU: 25976.8, 0.00932883/step Wall: 25976.8, 0.00932882/step, 22.0536 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41489500 1879.0850 10437.2203 6837.1787 90.3245 -81366.2198 484.9564 0.0000 0.0000 24342.9415 -37294.5133 309.3533 -61637.4548 -37121.8049 309.1975 -18.9109 -30.7355 349572.7653 0.1706 0.1529 WRITING COORDINATES TO DCD FILE AT STEP 41490000 WRITING COORDINATES TO RESTART FILE AT STEP 41490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41490000 160.735 32.168 -313.909 32.168 -144.123 -44.5559 -313.909 -44.5559 15.0667 GPRESSURE: 41490000 64.6167 18.3493 -298.311 -12.7679 -131.643 6.82209 -304.335 178.353 133.782 PRESSAVG: 41490000 -16.7061 -34.4114 20.5213 -34.4114 -1.82622 12.3147 20.5213 12.3147 4.87163 GPRESSAVG: 41490000 -16.6279 -34.5318 21.019 -34.4814 -3.6488 13.2172 21.693 12.3793 4.11677 TIMING: 41490000 CPU: 25981.5, 0.00941359/step Wall: 25981.5, 0.00941359/step, 22.2527 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41490000 1920.2129 10384.2315 6909.1156 86.6821 -81371.7645 495.6167 0.0000 0.0000 24293.9224 -37281.9833 308.7303 -61575.9057 -37097.2015 309.0090 10.5595 22.2520 349297.2354 -4.5536 -5.3866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41490000 PRESSURE: 41490500 -141.393 -70.0105 10.2036 -70.0105 236.693 -122.358 10.2036 -122.358 116.406 GPRESSURE: 41490500 -59.6415 -115.71 11.8043 -71.476 261.908 -131.536 -4.08643 -29.6528 73.2981 PRESSAVG: 41490500 -26.1525 28.7788 69.3515 28.7788 -43.7399 10.5492 69.3515 10.5492 10.4036 GPRESSAVG: 41490500 -25.6768 28.0408 68.0194 28.0465 -44.7406 11.1304 69.0135 11.5631 9.57774 TIMING: 41490500 CPU: 25986.2, 0.00932765/step Wall: 25986.2, 0.00932765/step, 22.0482 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41490500 1891.2920 10480.7239 6910.1121 92.8549 -81619.1189 587.1295 0.0000 0.0000 24412.4951 -37244.5113 310.2372 -61657.0064 -37069.0725 309.8979 70.5690 91.8548 347399.6637 -19.8296 -20.2799 LDB: ============= START OF LOAD BALANCING ============== 25988.7 LDB: ============== END OF LOAD BALANCING =============== 25988.7 LDB: =============== DONE WITH MIGRATION ================ 25988.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25989 LDB: Largest compute 3084 load 0.042134 is 12.7% of average load 0.331017 LDB: Average compute 0.011307 is 3.4% of average load 0.331017 LDB: TIME 25989 LOAD: AVG 0.331017 MAX 0.354923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 25989 LOAD: AVG 0.331017 MAX 0.354923 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 25989 LOAD: AVG 0.331017 MAX 0.348849 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 25989.1 LDB: =============== DONE WITH MIGRATION ================ 25989.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41491000 -64.1742 -89.0633 -258.197 -89.0633 216.553 297.703 -258.197 297.703 -412.746 GPRESSURE: 41491000 -110.62 198.486 -192.842 -149.817 254.29 165.853 -244.48 298.008 -369.28 PRESSAVG: 41491000 31.9885 98.9801 37.6879 98.9801 0.300671 40.3079 37.6879 40.3079 12.1314 GPRESSAVG: 41491000 31.5059 101.963 35.9844 95.7569 2.04259 39.9755 36.2348 42.3681 12.3195 TIMING: 41491000 CPU: 25990.9, 0.00933344/step Wall: 25990.9, 0.00933344/step, 22.0606 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41491000 1948.6920 10488.9723 6918.1521 86.2056 -81303.5492 521.9409 0.0000 0.0000 24408.0137 -36931.5727 310.1802 -61339.5864 -36759.6784 310.2461 -86.7890 -75.2031 349809.5953 14.8069 15.2894 PRESSURE: 41491500 -18.1026 60.5918 454.334 60.5918 -289.295 64.3676 454.334 64.3676 39.2143 GPRESSURE: 41491500 -15.693 134.345 381.223 57.9208 -145.542 -11.2344 309.544 42.6483 -68.428 PRESSAVG: 41491500 32.5073 0.728016 21.3567 0.728016 -45.1666 57.0227 21.3567 57.0227 -9.80995 GPRESSAVG: 41491500 33.1099 0.206997 21.4236 1.79873 -45.5543 53.1186 22.8295 57.7464 -12.7281 TIMING: 41491500 CPU: 25995.5, 0.00929375/step Wall: 25995.5, 0.00929375/step, 21.9655 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41491500 1894.0134 10398.1605 6917.6431 106.1052 -81224.5031 448.1756 0.0000 0.0000 24489.1697 -36971.2355 311.2116 -61460.4053 -36793.7627 311.2602 -89.3944 -76.5544 349143.7995 -7.4898 -8.3908 PRESSURE: 41492000 -386.084 42.4019 87.2764 42.4019 -758.902 8.53653 87.2764 8.53653 83.2832 GPRESSURE: 41492000 -333.529 18.9777 1.63949 52.628 -648.513 44.6807 167.838 -193.237 68.3512 PRESSAVG: 41492000 55.6246 -11.5191 67.3626 -11.5191 -49.6702 23.5356 67.3626 23.5356 -10.0061 GPRESSAVG: 41492000 54.6218 -12.3296 67.6122 -11.7233 -50.6974 24.1249 67.4139 22.7475 -8.69248 TIMING: 41492000 CPU: 26000.2, 0.00929604/step Wall: 26000.2, 0.00929604/step, 21.9696 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41492000 1940.9889 10346.6791 6862.8268 106.2796 -81322.3650 522.4569 0.0000 0.0000 24417.3059 -37125.8277 310.2983 -61543.1336 -36955.5156 310.1747 -353.9012 -304.5636 349714.0082 -1.3506 -1.5894 LDB: ============= START OF LOAD BALANCING ============== 26003.6 LDB: ============== END OF LOAD BALANCING =============== 26003.6 LDB: =============== DONE WITH MIGRATION ================ 26003.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26003.9 LDB: Largest compute 1184 load 0.041342 is 12.5% of average load 0.329912 LDB: Average compute 0.011249 is 3.4% of average load 0.329912 LDB: TIME 26003.9 LOAD: AVG 0.329912 MAX 0.355728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26003.9 LOAD: AVG 0.329912 MAX 0.355728 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26003.9 LOAD: AVG 0.329912 MAX 0.346913 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26003.9 LDB: =============== DONE WITH MIGRATION ================ 26003.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41492500 613.166 -153.071 256.62 -153.071 -117.035 216.55 256.62 216.55 48.8484 GPRESSURE: 41492500 610.589 -221.927 259.408 -46.6785 41.7193 346.997 267.869 166.982 23.8913 PRESSAVG: 41492500 5.6072 6.43142 19.8565 6.43142 19.9727 17.1191 19.8565 17.1191 -2.88846 GPRESSAVG: 41492500 5.9418 9.1715 18.4326 6.80711 20.7383 17.2482 20.1645 16.7428 -2.0603 TIMING: 41492500 CPU: 26004.8, 0.00934305/step Wall: 26004.8, 0.00934304/step, 22.0794 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41492500 1893.9615 10372.2878 6933.5316 101.6965 -81309.6002 516.1100 0.0000 0.0000 24546.1724 -36945.8403 311.9360 -61492.0127 -36779.2864 310.6604 181.6599 225.3998 348623.1742 7.5638 8.2066 PRESSURE: 41493000 599.04 398.48 209.649 398.48 -125.563 -220.219 209.649 -220.219 -495.785 GPRESSURE: 41493000 524.85 331.158 180.629 206.138 -41.7993 -146.447 44.5552 -81.042 -443.624 PRESSAVG: 41493000 42.5326 -27.3428 43.1335 -27.3428 -24.1679 -21.1154 43.1335 -21.1154 -15.2581 GPRESSAVG: 41493000 41.623 -27.9003 43.8543 -29.887 -23.3205 -20.7244 41.8197 -21.2571 -15.4543 TIMING: 41493000 CPU: 26009.5, 0.00941131/step Wall: 26009.5, 0.00941131/step, 22.2395 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41493000 1922.4936 10439.7234 6866.9387 81.7266 -81291.4681 589.6228 0.0000 0.0000 24440.3002 -36950.6628 310.5905 -61390.9630 -36776.2170 311.4524 -7.4364 13.1423 348530.5381 1.0355 0.9494 PRESSURE: 41493500 77.8336 -32.6003 -44.6054 -32.6003 -322.206 -86.8506 -44.6054 -86.8506 256.534 GPRESSURE: 41493500 52.6544 -11.0194 -91.3756 -118.687 -257.666 3.8312 -43.5593 -31.5154 269.591 PRESSAVG: 41493500 26.7325 14.0732 80.2171 14.0732 -35.0673 -13.0754 80.2171 -13.0754 -14.4956 GPRESSAVG: 41493500 25.9048 16.2141 79.9641 15.4498 -36.551 -15.0033 78.977 -12.2047 -13.1817 TIMING: 41493500 CPU: 26014.2, 0.00934331/step Wall: 26014.2, 0.00934331/step, 22.0775 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41493500 1844.1528 10461.4528 6923.1087 95.6213 -81285.5317 532.4215 0.0000 0.0000 24314.2373 -37114.5372 308.9885 -61428.7746 -36936.1429 310.6910 4.0540 21.5265 350438.3517 -7.6101 -7.9426 LDB: ============= START OF LOAD BALANCING ============== 26018.5 LDB: ============== END OF LOAD BALANCING =============== 26018.5 LDB: =============== DONE WITH MIGRATION ================ 26018.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26018.9 LDB: Largest compute 732 load 0.040645 is 12.3% of average load 0.329888 LDB: Average compute 0.011287 is 3.4% of average load 0.329888 LDB: TIME 26018.9 LOAD: AVG 0.329888 MAX 0.356724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26018.9 LOAD: AVG 0.329888 MAX 0.356724 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26018.9 LOAD: AVG 0.329888 MAX 0.347743 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26018.9 LDB: =============== DONE WITH MIGRATION ================ 26018.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41494000 547.391 319.813 174.945 319.813 115.293 129.884 174.945 129.884 -242.457 GPRESSURE: 41494000 719.654 165.003 157.133 437.273 -83.2165 59.3173 153.639 98.4529 -123.859 PRESSAVG: 41494000 44.0794 33.511 20.7069 33.511 -42.4367 18.8075 20.7069 18.8075 5.08532 GPRESSAVG: 41494000 43.2044 35.4005 19.5928 32.3874 -42.2669 19.7227 19.6728 18.4223 4.98395 TIMING: 41494000 CPU: 26018.9, 0.00935308/step Wall: 26018.9, 0.00935308/step, 22.0993 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41494000 1854.9466 10502.6605 6929.6221 97.3554 -81773.3756 831.9616 0.0000 0.0000 24507.2128 -37049.6166 311.4408 -61556.8294 -36867.2399 310.3311 140.0758 170.8595 349185.8193 2.2426 1.9738 PRESSURE: 41494500 56.7122 35.9609 231.284 35.9609 177.789 83.3486 231.284 83.3486 157.282 GPRESSURE: 41494500 266.985 106.729 116.745 15.7094 108.152 47.3292 466.832 196.871 130.505 PRESSAVG: 41494500 -20.7053 53.236 21.0358 53.236 2.68881 20.4818 21.0358 20.4818 2.85645 GPRESSAVG: 41494500 -19.7898 51.0187 21.0255 54.6379 2.80793 21.3565 20.5019 20.8368 3.22453 TIMING: 41494500 CPU: 26023.5, 0.00926492/step Wall: 26023.5, 0.00926492/step, 21.8897 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41494500 1937.7568 10391.0756 6983.1676 93.0949 -81394.0605 653.5398 0.0000 0.0000 24169.4341 -37165.9916 307.1483 -61335.4257 -36991.0971 309.5100 130.5945 168.5473 348892.2873 -5.0534 -4.5858 WRITING COORDINATES TO DCD FILE AT STEP 41495000 WRITING COORDINATES TO RESTART FILE AT STEP 41495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41495000 43.6774 -160.873 157.044 -160.873 55.9959 100.211 157.044 100.211 213.491 GPRESSURE: 41495000 73.334 -34.6424 248.974 -110.85 215.446 34.9005 -122.183 148.345 25.5651 PRESSAVG: 41495000 -37.7727 33.1475 31.5449 33.1475 26.5595 2.6521 31.5449 2.6521 10.6118 GPRESSAVG: 41495000 -37.4495 34.9253 31.7443 31.1764 28.6983 2.05507 31.8134 3.09554 9.76868 TIMING: 41495000 CPU: 26028.2, 0.00929385/step Wall: 26028.2, 0.00929385/step, 21.9567 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41495000 1836.5887 10461.7191 6929.1308 94.6086 -81367.5133 657.9658 0.0000 0.0000 24668.5129 -36718.9874 313.4907 -61387.5003 -36545.4321 310.7045 104.3880 104.7815 351243.9939 -0.2005 0.3392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41495000 LDB: ============= START OF LOAD BALANCING ============== 26033.4 LDB: ============== END OF LOAD BALANCING =============== 26033.4 LDB: =============== DONE WITH MIGRATION ================ 26033.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26033.8 LDB: Largest compute 1184 load 0.041301 is 12.5% of average load 0.329428 LDB: Average compute 0.011251 is 3.4% of average load 0.329428 LDB: TIME 26033.8 LOAD: AVG 0.329428 MAX 0.352507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26033.8 LOAD: AVG 0.329428 MAX 0.352507 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26033.8 LOAD: AVG 0.329428 MAX 0.347166 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26033.8 LDB: =============== DONE WITH MIGRATION ================ 26033.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41495500 335.572 137.587 328.087 137.587 -175.559 109.176 328.087 109.176 -240.619 GPRESSURE: 41495500 335.623 111.402 59.916 -76.5833 -114.097 77.507 310.864 -29.9941 -179.135 PRESSAVG: 41495500 2.82791 35.361 -17.2432 35.361 17.0194 -6.55352 -17.2432 -6.55352 7.99535 GPRESSAVG: 41495500 3.62512 35.1172 -18.7075 35.7185 17.8012 -6.8483 -15.73 -7.25195 7.67804 TIMING: 41495500 CPU: 26032.8, 0.00928466/step Wall: 26032.8, 0.00928466/step, 21.9337 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41495500 1919.6182 10413.2760 6932.8292 75.8295 -81135.1190 459.6897 0.0000 0.0000 24393.3233 -36940.5531 309.9935 -61333.8764 -36761.7351 311.3679 -26.8689 14.1304 350914.9723 9.2809 9.7015 PRESSURE: 41496000 -367.579 -37.5854 113.879 -37.5854 -557.5 -64.8059 113.879 -64.8059 -22.3329 GPRESSURE: 41496000 -485.046 9.89671 101.125 249.3 -353.082 98.1213 142.573 -103.657 -54.2461 PRESSAVG: 41496000 9.72011 2.23392 13.1316 2.23392 -15.2934 -2.34886 13.1316 -2.34886 27.3838 GPRESSAVG: 41496000 9.72894 3.15134 13.3944 2.31183 -16.6694 -1.99413 13.6182 -0.945897 28.5414 TIMING: 41496000 CPU: 26037.5, 0.00927769/step Wall: 26037.5, 0.0092777/step, 21.916 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41496000 1937.7119 10485.2670 6924.9605 82.1743 -81645.2476 603.2483 0.0000 0.0000 24464.2815 -37147.6042 310.8953 -61611.8856 -36971.4562 310.5242 -315.8040 -297.4579 350036.1068 7.2702 7.2003 PRESSURE: 41496500 -216.699 -283.267 -200.604 -283.267 -27.7156 395.611 -200.604 395.611 -324.069 GPRESSURE: 41496500 -233.758 -96.6054 -284.1 -110.247 -29.615 387.794 -102.289 131.485 -308.755 PRESSAVG: 41496500 19.5037 29.8518 -77.2145 29.8518 -6.53624 22.8154 -77.2145 22.8154 -7.68085 GPRESSAVG: 41496500 22.2927 27.821 -77.9478 30.2997 -8.00647 23.0865 -75.9553 21.6147 -7.67028 TIMING: 41496500 CPU: 26042.1, 0.00927152/step Wall: 26042.1, 0.00927152/step, 21.9001 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41496500 1900.5515 10350.6736 6956.1637 88.9270 -81445.7931 452.5300 0.0000 0.0000 24537.0865 -37159.8607 311.8205 -61696.9472 -36986.0188 310.5114 -189.4945 -190.7092 349034.4810 1.7622 2.2053 LDB: ============= START OF LOAD BALANCING ============== 26048.3 LDB: ============== END OF LOAD BALANCING =============== 26048.3 LDB: =============== DONE WITH MIGRATION ================ 26048.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26048.6 LDB: Largest compute 3083 load 0.039678 is 12.1% of average load 0.329048 LDB: Average compute 0.011237 is 3.4% of average load 0.329048 LDB: TIME 26048.6 LOAD: AVG 0.329048 MAX 0.35528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26048.6 LOAD: AVG 0.329048 MAX 0.35528 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26048.6 LOAD: AVG 0.329048 MAX 0.345945 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26048.6 LDB: =============== DONE WITH MIGRATION ================ 26048.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41497000 -571.329 -94.9851 9.75192 -94.9851 -176.138 -306.263 9.75192 -306.263 -425.111 GPRESSURE: 41497000 -579.618 -37.0302 27.5864 -105.678 -205.385 -182.102 -46.8187 -218.308 -343.7 PRESSAVG: 41497000 -8.12302 20.8251 -79.0928 20.8251 -13.9955 7.34 -79.0928 7.34 9.8558 GPRESSAVG: 41497000 -9.00616 21.0917 -78.2379 20.6475 -13.6356 8.79305 -79.7971 6.45234 7.16209 TIMING: 41497000 CPU: 26046.7, 0.00930619/step Wall: 26046.7, 0.00930619/step, 21.9807 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41497000 1911.3695 10458.4221 6844.9444 84.3555 -81704.6631 628.9962 0.0000 0.0000 24617.2992 -37159.2763 312.8398 -61776.5755 -36975.6367 310.6639 -390.8593 -376.2342 350731.2286 -4.0876 -5.1599 PRESSURE: 41497500 321.364 -197.738 -181.375 -197.738 363.814 565.559 -181.375 565.559 -6.74266 GPRESSURE: 41497500 158.283 -128.73 -168.853 -145.766 487.171 529.195 -87.0894 598.301 60.9011 PRESSAVG: 41497500 -5.70161 56.5495 -64.0447 56.5495 11.7693 -15.888 -64.0447 -15.888 5.63027 GPRESSAVG: 41497500 -6.33005 54.7072 -62.5928 55.214 12.877 -16.9304 -64.8073 -14.0763 6.85601 TIMING: 41497500 CPU: 26051.4, 0.0093663/step Wall: 26051.4, 0.00936629/step, 22.1214 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41497500 1985.3497 10407.2349 6944.7088 105.0094 -81369.8921 562.2575 0.0000 0.0000 24501.3903 -36863.9417 311.3669 -61365.3319 -36690.6491 310.5269 226.1450 235.4517 349507.0512 3.8993 4.4677 PRESSURE: 41498000 -336.489 156.43 -50.1986 156.43 -334.479 -57.5327 -50.1986 -57.5327 -166.013 GPRESSURE: 41498000 -301.457 205.581 -4.98185 120.469 -121.376 -124.005 91.0983 35.5891 -271.789 PRESSAVG: 41498000 20.5895 -30.438 -86.1488 -30.438 4.67603 60.6621 -86.1488 60.6621 -33.5242 GPRESSAVG: 41498000 19.8638 -31.5147 -87.6756 -31.7541 4.34684 60.3764 -84.5767 59.7375 -34.4097 TIMING: 41498000 CPU: 26056.1, 0.00937311/step Wall: 26056.1, 0.00937311/step, 22.1362 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41498000 1933.5613 10537.4877 6974.2259 80.8051 -81143.3089 311.6579 0.0000 0.0000 24527.9554 -36777.6156 311.7044 -61305.5710 -36590.3279 311.4439 -278.9938 -231.5406 348019.8667 -2.7529 -3.3997 PRESSURE: 41498500 -19.1029 -173.056 -154.725 -173.056 -442.129 39.5656 -154.725 39.5656 661.853 GPRESSURE: 41498500 -34.4849 -138.849 -193.204 -322.685 -266.482 -39.8084 -53.4297 69.1845 515.328 PRESSAVG: 41498500 -7.1455 -1.60231 -34.4947 -1.60231 -1.39816 -1.83706 -34.4947 -1.83706 -7.37922 GPRESSAVG: 41498500 -5.48512 0.530687 -33.0871 -2.09483 -1.98652 -2.50087 -37.1099 -3.87417 -7.48124 TIMING: 41498500 CPU: 26060.8, 0.00936644/step Wall: 26060.8, 0.00936644/step, 22.1191 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41498500 1897.9061 10447.8318 6896.9630 90.3115 -81450.8467 593.6718 0.0000 0.0000 24329.3187 -37194.8437 309.1801 -61524.1624 -37013.5484 310.6339 66.8739 71.4538 350303.2945 -5.3076 -4.9843 LDB: ============= START OF LOAD BALANCING ============== 26063.3 LDB: ============== END OF LOAD BALANCING =============== 26063.3 LDB: =============== DONE WITH MIGRATION ================ 26063.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26063.6 LDB: Largest compute 1316 load 0.042975 is 13.0% of average load 0.329315 LDB: Average compute 0.011246 is 3.4% of average load 0.329315 LDB: TIME 26063.6 LOAD: AVG 0.329315 MAX 0.353168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26063.6 LOAD: AVG 0.329315 MAX 0.353168 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26063.6 LOAD: AVG 0.329315 MAX 0.346648 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26063.6 LDB: =============== DONE WITH MIGRATION ================ 26063.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41499000 -174.746 280.108 129.074 280.108 83.2039 290.271 129.074 290.271 -14.2726 GPRESSURE: 41499000 -137.539 169.497 265.776 225.828 -20.4804 353.582 23.7218 308.467 101.996 PRESSAVG: 41499000 -5.67075 17.6526 -13.0721 17.6526 -2.65257 -2.12436 -13.0721 -2.12436 4.35194 GPRESSAVG: 41499000 -4.88367 19.2118 -13.0126 17.3816 -1.86427 -2.84433 -12.7007 -2.81283 4.47656 TIMING: 41499000 CPU: 26065.4, 0.00927493/step Wall: 26065.4, 0.00927494/step, 21.9017 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41499000 1903.5884 10404.6115 6968.5602 93.0824 -81611.5858 588.8269 0.0000 0.0000 24586.0769 -37066.8396 312.4431 -61652.9165 -36888.4765 309.6582 -35.2715 -18.6744 350244.7849 -1.3238 -0.7571 PRESSURE: 41499500 212.633 -1.50849 348.596 -1.50849 556.975 17.4934 348.596 17.4934 46.6689 GPRESSURE: 41499500 169.88 13.9627 338.953 -77.6653 521.034 58.9673 121.783 -113.823 205.356 PRESSAVG: 41499500 17.5144 14.1176 -37.474 14.1176 36.8207 -30.9249 -37.474 -30.9249 6.53195 GPRESSAVG: 41499500 17.6031 14.2566 -36.2187 15.0269 38.0912 -29.5727 -37.8087 -30.9882 5.90957 TIMING: 41499500 CPU: 26070.1, 0.0092746/step Wall: 26070.1, 0.0092746/step, 21.8996 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41499500 1920.3760 10496.7843 6877.5253 86.3373 -81485.3780 467.7652 0.0000 0.0000 24478.9216 -37157.6683 311.0813 -61636.5899 -36975.3505 310.4366 272.0923 298.7566 347530.8645 20.2890 20.5346 WRITING COORDINATES TO DCD FILE AT STEP 41500000 WRITING COORDINATES TO RESTART FILE AT STEP 41500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41500000 147.347 196.78 -13.6897 196.78 -754.099 -280.995 -13.6897 -280.995 -944.957 GPRESSURE: 41500000 -6.81325 197.826 -8.7255 277.694 -650.089 -165.278 75.5566 -197.668 -947.832 PRESSAVG: 41500000 20.9219 45.063 1.55341 45.063 -38.367 22.9751 1.55341 22.9751 0.739048 GPRESSAVG: 41500000 19.45 44.0315 2.14706 45.914 -37.2761 22.6703 2.50882 22.7604 1.54574 TIMING: 41500000 CPU: 26074.7, 0.00936299/step Wall: 26074.7, 0.00936299/step, 22.1071 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41500000 1935.4335 10413.9909 6884.5102 99.1204 -81290.5956 442.0211 0.0000 0.0000 24405.2636 -37110.2559 310.1453 -61515.5194 -36930.1688 309.9389 -517.2362 -534.9115 350673.5186 -5.5687 -5.4268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500000 LDB: ============= START OF LOAD BALANCING ============== 26078.1 LDB: ============== END OF LOAD BALANCING =============== 26078.1 LDB: =============== DONE WITH MIGRATION ================ 26078.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26078.5 LDB: Largest compute 1084 load 0.043038 is 13.1% of average load 0.328353 LDB: Average compute 0.011242 is 3.4% of average load 0.328353 LDB: TIME 26078.5 LOAD: AVG 0.328353 MAX 0.36103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26078.5 LOAD: AVG 0.328353 MAX 0.36103 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26078.5 LOAD: AVG 0.328353 MAX 0.346138 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26078.5 LDB: =============== DONE WITH MIGRATION ================ 26078.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41500500 -70.0817 24.6973 130.983 24.6973 48.7783 90.6632 130.983 90.6632 -13.5483 GPRESSURE: 41500500 -1.54377 83.4064 10.733 -30.701 -26.698 94.3152 165.062 -103.466 84.1359 PRESSAVG: 41500500 -2.82351 68.4899 -20.4014 68.4899 -25.5496 33.2271 -20.4014 33.2271 -16.5754 GPRESSAVG: 41500500 -1.10128 72.4928 -20.8317 67.6972 -25.096 34.4098 -22.6396 33.6031 -18.2853 TIMING: 41500500 CPU: 26079.4, 0.00934036/step Wall: 26079.4, 0.00934036/step, 22.0523 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41500500 1945.6359 10470.1292 6898.0281 97.5742 -81511.3106 557.8924 0.0000 0.0000 24444.6821 -37097.3688 310.6462 -61542.0509 -36912.2158 310.9219 -11.6172 18.6314 349053.9537 -14.9828 -14.8275 PRESSURE: 41501000 -193.632 -207.48 -32.381 -207.48 2.86546 94.1851 -32.381 94.1851 76.7934 GPRESSURE: 41501000 -172.933 -68.7192 127.311 -170.251 38.6367 165.694 -278.405 153.815 6.40098 PRESSAVG: 41501000 30.8674 12.9647 -23.6998 12.9647 -13.599 32.6038 -23.6998 32.6038 -19.5238 GPRESSAVG: 41501000 30.7472 10.205 -23.987 13.1034 -12.9288 33.659 -23.297 32.7196 -18.8735 TIMING: 41501000 CPU: 26084.1, 0.00931786/step Wall: 26084.1, 0.00931786/step, 21.9979 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41501000 1869.8886 10325.7139 6899.6004 92.0410 -81335.7661 531.3082 0.0000 0.0000 24590.1209 -37027.0931 312.4945 -61617.2140 -36835.9448 310.5567 -37.9910 -42.6319 350293.8779 -0.7518 -0.3517 PRESSURE: 41501500 -477.458 -70.9607 -267.725 -70.9607 -157.844 35.9147 -267.725 35.9147 -117.329 GPRESSURE: 41501500 -369.159 2.27673 -313.771 -61.823 -122.425 59.3159 -71.4354 4.54484 -225.85 PRESSAVG: 41501500 19.6209 34.4636 15.2437 34.4636 -15.7693 13.3811 15.2437 13.3811 -8.53734 GPRESSAVG: 41501500 18.7486 32.4758 15.7569 34.9851 -17.1259 12.4631 15.5289 14.5815 -8.9499 TIMING: 41501500 CPU: 26088.7, 0.00925986/step Wall: 26088.7, 0.00925986/step, 21.8597 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41501500 1925.9432 10272.1283 6903.0641 93.3483 -81245.6619 522.9885 0.0000 0.0000 24438.0488 -37090.1407 310.5619 -61528.1895 -36909.8623 310.8905 -250.8770 -239.1448 349587.3742 -1.5619 -2.4424 LDB: ============= START OF LOAD BALANCING ============== 26093 LDB: ============== END OF LOAD BALANCING =============== 26093 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26093 LDB: ============= START OF LOAD BALANCING ============== 26093.4 LDB: Largest compute 1084 load 0.044720 is 13.5% of average load 0.330094 LDB: Average compute 0.011274 is 3.4% of average load 0.330094 LDB: TIME 26093.4 LOAD: AVG 0.330094 MAX 0.355959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26093.4 LOAD: AVG 0.330094 MAX 0.355959 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26093.4 LOAD: AVG 0.330094 MAX 0.347058 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26093.4 LDB: =============== DONE WITH MIGRATION ================ 26093.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41502000 94.9431 45.356 -4.71406 45.356 -186.332 -44.2585 -4.71406 -44.2585 -509.404 GPRESSURE: 41502000 11.0995 -94.0247 -20.0155 42.6301 10.1385 -146.604 -35.9356 28.1253 -586.205 PRESSAVG: 41502000 5.14688 4.59742 17.0792 4.59742 48.5324 47.4833 17.0792 47.4833 -27.8466 GPRESSAVG: 41502000 4.70034 5.55349 18.4001 4.83481 48.5211 46.445 17.588 46.3394 -26.9217 TIMING: 41502000 CPU: 26093.3, 0.00927368/step Wall: 26093.3, 0.00927369/step, 21.8911 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41502000 1928.2061 10456.2026 6916.2593 91.2331 -81287.7843 483.2115 0.0000 0.0000 24287.1394 -37125.5322 308.6441 -61412.6717 -36951.4604 310.1246 -200.2643 -188.3224 350172.3360 8.6109 8.7666 PRESSURE: 41502500 41.7032 -675.499 -52.2713 -675.499 121.708 -212.644 -52.2713 -212.644 -222.205 GPRESSURE: 41502500 13.5514 -638.204 1.2457 -664.285 123.224 -263.796 -18.2129 -199.667 -155.887 PRESSAVG: 41502500 -18.2119 -49.2148 -13.8437 -49.2148 8.26896 47.3373 -13.8437 47.3373 -5.9587 GPRESSAVG: 41502500 -16.9419 -47.587 -13.2186 -49.0294 7.33473 48.2815 -13.5837 49.7203 -5.38475 TIMING: 41502500 CPU: 26098, 0.00922773/step Wall: 26098, 0.00922773/step, 21.7813 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41502500 1859.6489 10382.8323 6938.0829 86.4619 -81459.7883 646.2172 0.0000 0.0000 24511.6585 -37034.8865 311.4973 -61546.5450 -36848.7985 310.4302 -19.5982 -6.3704 350102.0427 -5.3005 -4.9973 PRESSURE: 41503000 389.206 139.714 247.415 139.714 -14.5734 198.006 247.415 198.006 -66.6001 GPRESSURE: 41503000 275 143.294 268.681 36.8388 74.4161 246.708 240.265 362.879 46.5447 PRESSAVG: 41503000 -68.3686 21.5017 -47.1857 21.5017 18.1743 -11.0827 -47.1857 -11.0827 3.49267 GPRESSAVG: 41503000 -69.2262 21.4113 -46.1755 23.0341 19.2885 -11.268 -46.3605 -10.2039 3.00598 TIMING: 41503000 CPU: 26102.6, 0.00926357/step Wall: 26102.6, 0.00926357/step, 21.8646 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41503000 1872.7545 10312.0439 6932.7064 79.3719 -81385.6729 530.9846 0.0000 0.0000 24295.1585 -37362.6531 308.7460 -61657.8116 -37172.1043 310.2469 102.6776 131.9870 349490.5545 -15.5672 -15.6439 LDB: ============= START OF LOAD BALANCING ============== 26107.8 LDB: ============== END OF LOAD BALANCING =============== 26107.8 LDB: =============== DONE WITH MIGRATION ================ 26107.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26108.2 LDB: Largest compute 854 load 0.043066 is 13.0% of average load 0.330218 LDB: Average compute 0.011271 is 3.4% of average load 0.330218 LDB: TIME 26108.2 LOAD: AVG 0.330218 MAX 0.353094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26108.2 LOAD: AVG 0.330218 MAX 0.353094 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26108.2 LOAD: AVG 0.330218 MAX 0.348155 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26108.2 LDB: =============== DONE WITH MIGRATION ================ 26108.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41503500 154.329 146.349 68.5604 146.349 -109.041 -22.5623 68.5604 -22.5623 -56.9953 GPRESSURE: 41503500 148.581 169.225 150.309 278.398 -112.845 -118.304 14.9614 121.184 26.1499 PRESSAVG: 41503500 1.12112 13.6481 -15.6847 13.6481 -3.40799 16.7915 -15.6847 16.7915 31.0616 GPRESSAVG: 41503500 2.84396 11.314 -14.3167 14.0621 -3.44467 14.0561 -15.8444 16.5171 30.3778 TIMING: 41503500 CPU: 26107.2, 0.00929973/step Wall: 26107.2, 0.00929973/step, 21.9487 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41503500 1926.3860 10382.8061 6908.2509 81.9795 -81558.8325 708.2207 0.0000 0.0000 24123.2550 -37427.9341 306.5615 -61551.1892 -37253.3370 308.2177 -3.9023 20.6286 349809.6014 9.5916 9.9257 PRESSURE: 41504000 -167.748 -14.2152 212.696 -14.2152 -145.298 -85.2873 212.696 -85.2873 799.152 GPRESSURE: 41504000 -199.474 -54.5662 83.4559 41.3648 105.951 -210.876 189.256 -45.19 587.881 PRESSAVG: 41504000 24.7432 43.6415 -13.1852 43.6415 31.7571 3.38458 -13.1852 3.38458 9.06794 GPRESSAVG: 41504000 26.2994 42.8903 -13.7827 42.0923 32.415 1.86674 -15.0372 5.60155 8.40262 TIMING: 41504000 CPU: 26111.9, 0.00928834/step Wall: 26111.9, 0.00928834/step, 21.9205 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41504000 1895.9009 10271.2530 6898.6135 86.8529 -81458.2593 654.9488 0.0000 0.0000 24555.8609 -37094.8293 312.0591 -61650.6902 -36906.1922 309.8128 162.0355 164.7861 348342.6891 21.8561 22.3723 PRESSURE: 41504500 -104.648 -518.218 -24.7757 -518.218 -64.911 -93.31 -24.7757 -93.31 -420.463 GPRESSURE: 41504500 56.6938 -613.923 -86.4597 -334.225 -76.4804 -68.6433 15.5645 -110.378 -479.08 PRESSAVG: 41504500 -39.6166 45.121 -14.4273 45.121 14.7519 -30.7423 -14.4273 -30.7423 -3.6467 GPRESSAVG: 41504500 -39.1208 43.7381 -16.7719 44.8279 16.3107 -29.2182 -15.1242 -31.4727 -3.25829 TIMING: 41504500 CPU: 26116.5, 0.0092397/step Wall: 26116.5, 0.0092397/step, 21.8044 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41504500 1941.1529 10416.1109 6863.6168 97.1296 -81577.7772 626.4069 0.0000 0.0000 24300.8686 -37332.4914 308.8186 -61633.3600 -37166.6276 309.9831 -196.6740 -166.2888 348557.9789 -9.5038 -8.6895 LDB: ============= START OF LOAD BALANCING ============== 26122.7 LDB: ============== END OF LOAD BALANCING =============== 26122.7 LDB: =============== DONE WITH MIGRATION ================ 26122.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26123 LDB: Largest compute 854 load 0.042881 is 13.0% of average load 0.328921 LDB: Average compute 0.011254 is 3.4% of average load 0.328921 LDB: TIME 26123 LOAD: AVG 0.328921 MAX 0.357572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26123 LOAD: AVG 0.328921 MAX 0.357572 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26123 LOAD: AVG 0.328921 MAX 0.345694 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26123 LDB: =============== DONE WITH MIGRATION ================ 26123 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41505000 WRITING COORDINATES TO RESTART FILE AT STEP 41505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41505000 709.83 -287.877 219.629 -287.877 -357.23 -13.7279 219.629 -13.7279 514.613 GPRESSURE: 41505000 748.877 -268.217 295.707 -182.264 -284.444 -48.4112 220.655 75.3544 461.04 PRESSAVG: 41505000 -10.407 -4.35636 68.9419 -4.35636 -29.6321 23.3652 68.9419 23.3652 2.46419 GPRESSAVG: 41505000 -11.5576 -4.82937 68.9213 -4.14873 -30.2257 23.3757 69.4413 23.4488 2.51878 TIMING: 41505000 CPU: 26121.1, 0.00929009/step Wall: 26121.1, 0.00929009/step, 21.922 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41505000 1906.3508 10401.2000 6909.0453 83.6107 -81414.7325 678.6964 0.0000 0.0000 24291.5276 -37144.3017 308.6999 -61435.8292 -36960.2669 309.6911 289.0712 308.4909 348732.4920 -12.5250 -13.0882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41505000 PRESSURE: 41505500 194.825 276.27 -79.484 276.27 304.405 -151.253 -79.484 -151.253 -670.849 GPRESSURE: 41505500 228.963 156.02 -108.069 431.13 168.197 -181.005 -60.7262 -94.6251 -542.731 PRESSAVG: 41505500 -0.113838 -14.714 -18.791 -14.714 20.9335 -16.3839 -18.791 -16.3839 26.531 GPRESSAVG: 41505500 -1.12878 -16.2062 -19.212 -16.5765 18.9853 -16.7325 -19.1413 -17.2354 26.391 TIMING: 41505500 CPU: 26125.8, 0.00922059/step Wall: 26125.8, 0.00922059/step, 21.7568 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41505500 1887.8112 10386.0582 6890.0558 91.7333 -81311.8710 486.8646 0.0000 0.0000 24571.9156 -36997.4321 312.2631 -61569.3478 -36821.5541 309.4086 -57.2062 -48.5240 348847.8286 15.7836 14.7492 PRESSURE: 41506000 -51.7911 -527.612 132.966 -527.612 164.662 -79.768 132.966 -79.768 511.861 GPRESSURE: 41506000 57.9545 -491.096 229.783 -401.774 67.0874 170.43 240.747 -283.368 560.572 PRESSAVG: 41506000 31.6564 -20.5148 33.6015 -20.5148 0.129328 -53.9963 33.6015 -53.9963 -7.23529 GPRESSAVG: 41506000 31.8622 -20.4844 33.5504 -20.7544 -0.091392 -55.0845 33.0233 -53.3712 -8.27304 TIMING: 41506000 CPU: 26130.4, 0.00926362/step Wall: 26130.4, 0.00926362/step, 21.857 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41506000 1828.4790 10370.3279 6830.7535 97.2084 -81465.1895 599.9258 0.0000 0.0000 24478.2959 -37260.1989 311.0734 -61738.4948 -37077.6475 310.9896 208.2442 228.5381 347109.7193 8.1835 7.8326 PRESSURE: 41506500 -301.846 286.355 -334.931 286.355 439.802 -236.076 -334.931 -236.076 -200.074 GPRESSURE: 41506500 -213.653 174.235 -307.394 155.821 309.408 -315.138 -226.582 -157.127 -97.058 PRESSAVG: 41506500 -11.1176 6.38404 55.2639 6.38404 14.4366 -52.338 55.2639 -52.338 14.1437 GPRESSAVG: 41506500 -9.83599 8.87887 55.0501 4.88226 12.8524 -52.317 54.5736 -54.3669 13.1178 TIMING: 41506500 CPU: 26135, 0.0092905/step Wall: 26135, 0.0092905/step, 21.9191 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41506500 1943.2470 10545.1045 6901.9791 87.5601 -81645.0855 766.0821 0.0000 0.0000 24317.9960 -37083.1168 309.0363 -61401.1128 -36909.5975 309.8426 -20.7058 -0.4342 348467.4890 5.8209 5.3781 LDB: ============= START OF LOAD BALANCING ============== 26137.5 LDB: ============== END OF LOAD BALANCING =============== 26137.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26137.5 LDB: ============= START OF LOAD BALANCING ============== 26137.9 LDB: Largest compute 3084 load 0.043363 is 13.2% of average load 0.329294 LDB: Average compute 0.011268 is 3.4% of average load 0.329294 LDB: TIME 26137.9 LOAD: AVG 0.329294 MAX 0.353269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26137.9 LOAD: AVG 0.329294 MAX 0.353269 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26137.9 LOAD: AVG 0.329294 MAX 0.345794 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26137.9 LDB: =============== DONE WITH MIGRATION ================ 26137.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41507000 107.219 55.7401 -115.082 55.7401 -669.925 -33.643 -115.082 -33.643 -439.417 GPRESSURE: 41507000 -37.0929 -99.5635 -195.782 315.684 -467.569 -43.1348 -83.7149 -91.1564 -399.591 PRESSAVG: 41507000 41.053 28.3417 15.0425 28.3417 -9.75244 9.18393 15.0425 9.18393 -5.79451 GPRESSAVG: 41507000 39.9947 27.0709 16.0067 30.664 -7.70476 9.55579 15.8477 8.12633 -5.36092 TIMING: 41507000 CPU: 26139.7, 0.00925462/step Wall: 26139.7, 0.00925462/step, 21.8332 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41507000 1862.2928 10447.7767 6892.4053 90.0567 -81281.3561 439.5393 0.0000 0.0000 24443.9848 -37105.3005 310.6373 -61549.2853 -36929.3067 310.0097 -334.0411 -301.4177 349370.5777 8.5020 8.9763 PRESSURE: 41507500 -416.463 -20.3674 -400.53 -20.3674 -14.7784 133.793 -400.53 133.793 324.897 GPRESSURE: 41507500 -396.339 5.18484 -543.614 -3.3351 -32.4065 135.12 -250.502 86.8946 386.666 PRESSAVG: 41507500 -12.0203 51.9866 34.2378 51.9866 -10.9961 -11.5306 34.2378 -11.5306 -8.62313 GPRESSAVG: 41507500 -11.0946 52.951 31.4128 52.689 -10.9731 -12.7602 33.7949 -10.4168 -8.86734 TIMING: 41507500 CPU: 26144.3, 0.00932335/step Wall: 26144.3, 0.00932335/step, 21.994 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41507500 1908.7634 10353.0059 6907.0624 92.9137 -81376.2669 444.4728 0.0000 0.0000 24308.8361 -37361.2127 308.9199 -61670.0488 -37196.3827 309.7762 -35.4482 -14.0264 350106.2607 -10.5465 -10.3117 PRESSURE: 41508000 -218.949 -211.746 -197.154 -211.746 -50.5453 -278.043 -197.154 -278.043 -283.614 GPRESSURE: 41508000 -81.2404 -244.045 -130.553 -6.77369 -92.3494 -247.602 -207.374 -264.559 -259.629 PRESSAVG: 41508000 51.565 21.2115 -5.53292 21.2115 -18.8462 -30.4783 -5.53292 -30.4783 9.67132 GPRESSAVG: 41508000 51.5237 19.3611 -3.38569 20.7378 -19.2195 -31.0618 -4.69828 -29.4467 9.93376 TIMING: 41508000 CPU: 26149, 0.00927667/step Wall: 26149, 0.00927667/step, 21.8826 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41508000 1850.6786 10396.2723 6889.0919 83.8546 -81519.1481 576.5578 0.0000 0.0000 24266.8858 -37455.8071 308.3867 -61722.6929 -37280.3648 309.5013 -184.3693 -144.4064 348547.5240 14.1300 14.0793 LDB: ============= START OF LOAD BALANCING ============== 26152.4 LDB: ============== END OF LOAD BALANCING =============== 26152.4 LDB: =============== DONE WITH MIGRATION ================ 26152.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26152.7 LDB: Largest compute 1920 load 0.039760 is 12.0% of average load 0.330031 LDB: Average compute 0.011262 is 3.4% of average load 0.330031 LDB: TIME 26152.7 LOAD: AVG 0.330031 MAX 0.364478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26152.7 LOAD: AVG 0.330031 MAX 0.364478 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26152.7 LOAD: AVG 0.330031 MAX 0.347432 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26152.7 LDB: =============== DONE WITH MIGRATION ================ 26152.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41508500 -145.409 -83.6206 -42.1593 -83.6206 -297.246 -197.294 -42.1593 -197.294 -510.398 GPRESSURE: 41508500 -110.838 -37.3415 -23.6539 -2.2723 -281.261 -143.507 -82.8567 37.5861 -506.148 PRESSAVG: 41508500 -8.08712 40.9821 39.3593 40.9821 81.4484 -5.67431 39.3593 -5.67431 14.068 GPRESSAVG: 41508500 -7.46451 41.192 38.0919 41.5393 81.2932 -5.4157 39.0733 -6.40264 12.3389 TIMING: 41508500 CPU: 26153.6, 0.00933527/step Wall: 26153.6, 0.00933527/step, 22.0196 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41508500 1926.1168 10406.9958 6882.3773 96.1451 -81791.0583 771.1977 0.0000 0.0000 24362.8926 -37345.3330 309.6068 -61708.2256 -37168.2062 309.1882 -317.6842 -299.4159 350766.4072 29.1431 28.7225 PRESSURE: 41509000 324.353 -82.649 -151.027 -82.649 -511.709 -2.73001 -151.027 -2.73001 -707.888 GPRESSURE: 41509000 246.267 -135.34 -170.023 -44.6932 -508.154 -220.891 -168.021 106.95 -556.588 PRESSAVG: 41509000 -28.9518 32.7431 29.0541 32.7431 8.58803 9.04539 29.0541 9.04539 1.0442 GPRESSAVG: 41509000 -30.4997 33.674 29.1867 32.7457 7.47047 7.96746 29.662 8.54903 -0.0269995 TIMING: 41509000 CPU: 26158.3, 0.00928322/step Wall: 26158.3, 0.00928322/step, 21.8955 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41509000 1935.2498 10607.8905 6875.6976 99.5754 -81583.5227 667.9740 0.0000 0.0000 24785.6329 -36611.5025 314.9790 -61397.1354 -36432.5771 310.9479 -298.4143 -272.8251 349978.0174 -6.4398 -7.6854 PRESSURE: 41509500 -119.188 73.0428 -60.9919 73.0428 -291.709 221.983 -60.9919 221.983 -559.303 GPRESSURE: 41509500 -81.2905 -33.6208 -50.3055 60.7791 -257.577 281.753 -18.1855 214.622 -527.614 PRESSAVG: 41509500 21.4641 15.7897 46.8491 15.7897 -61.9006 4.35243 46.8491 4.35243 -24.1303 GPRESSAVG: 41509500 20.5382 15.2143 47.3447 17.5248 -62.4509 4.73972 47.0757 4.85806 -23.5475 TIMING: 41509500 CPU: 26162.9, 0.00920684/step Wall: 26162.9, 0.00920684/step, 21.7141 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41509500 1894.3412 10462.9385 6904.9342 93.0291 -81173.0718 507.7116 0.0000 0.0000 24487.2067 -36822.9104 311.1866 -61310.1171 -36657.2051 311.8740 -323.4000 -288.8269 349741.6362 -21.5223 -21.8201 LDB: ============= START OF LOAD BALANCING ============== 26167.2 LDB: ============== END OF LOAD BALANCING =============== 26167.2 LDB: =============== DONE WITH MIGRATION ================ 26167.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26167.6 LDB: Largest compute 854 load 0.041140 is 12.5% of average load 0.329088 LDB: Average compute 0.011254 is 3.4% of average load 0.329088 LDB: TIME 26167.6 LOAD: AVG 0.329088 MAX 0.361699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26167.6 LOAD: AVG 0.329088 MAX 0.361699 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26167.6 LOAD: AVG 0.329088 MAX 0.346952 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26167.6 LDB: =============== DONE WITH MIGRATION ================ 26167.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41510000 WRITING COORDINATES TO RESTART FILE AT STEP 41510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41510000 -367.631 90.9483 -375.397 90.9483 -270.172 44.9148 -375.397 44.9148 -279.612 GPRESSURE: 41510000 -332.758 62.0971 -546.019 34.6503 -279.195 287.129 -191.211 199.284 -309.633 PRESSAVG: 41510000 -2.74108 26.0817 34.6447 26.0817 12.0266 13.5207 34.6447 13.5207 6.76186 GPRESSAVG: 41510000 -2.76353 26.8087 35.6438 26.651 10.6935 13.2875 34.1385 14.1292 8.26393 TIMING: 41510000 CPU: 26167.5, 0.00930369/step Wall: 26167.5, 0.00930369/step, 21.9412 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41510000 1919.7998 10337.0247 6894.8737 78.9480 -81565.2049 637.3987 0.0000 0.0000 24477.4888 -37219.6712 311.0631 -61697.1600 -37034.8881 310.6019 -305.8052 -307.1951 350713.4393 5.3491 5.3980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41510000 PRESSURE: 41510500 217.914 -201.1 12.9455 -201.1 487.527 -75.7236 12.9455 -75.7236 305.57 GPRESSURE: 41510500 245.144 -102.269 48.0427 -104.279 647.302 111.818 -54.7573 -120.332 183.548 PRESSAVG: 41510500 -61.9077 53.9479 -45.934 53.9479 -8.26309 -41.2751 -45.934 -41.2751 -14.5215 GPRESSAVG: 41510500 -63.6441 53.7417 -45.7141 53.8189 -8.77879 -42.1032 -46.3213 -39.0133 -14.1397 TIMING: 41510500 CPU: 26172.2, 0.00928323/step Wall: 26172.2, 0.00928323/step, 21.8917 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41510500 1898.6080 10279.5249 6946.6043 89.0744 -81715.6838 817.7094 0.0000 0.0000 24202.9534 -37481.2095 307.5743 -61684.1629 -37295.0074 308.8594 337.0037 358.6644 348821.6086 -28.2308 -28.8542 PRESSURE: 41511000 122.484 -150.348 100.588 -150.348 -321.203 166.233 100.588 166.233 -241.158 GPRESSURE: 41511000 179.652 -210.248 55.2207 -69.887 -338.893 104.594 156.962 251.823 -218.005 PRESSAVG: 41511000 55.0097 54.0308 -29.9532 54.0308 -37.0042 23.5353 -29.9532 23.5353 19.8523 GPRESSAVG: 41511000 54.4638 55.304 -28.9245 52.4632 -38.3533 22.6662 -29.7536 23.0737 22.5937 TIMING: 41511000 CPU: 26176.8, 0.00928786/step Wall: 26176.8, 0.00928786/step, 21.9013 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41511000 2022.7945 10410.3923 6884.7241 88.7970 -81750.7238 744.6840 0.0000 0.0000 24400.9736 -37198.3584 310.0907 -61599.3319 -37022.6745 310.1892 -146.6257 -125.7486 349915.3506 12.6192 12.9014 LDB: ============= START OF LOAD BALANCING ============== 26182.1 LDB: ============== END OF LOAD BALANCING =============== 26182.1 LDB: =============== DONE WITH MIGRATION ================ 26182.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26182.4 LDB: Largest compute 732 load 0.042262 is 12.8% of average load 0.330216 LDB: Average compute 0.011250 is 3.4% of average load 0.330216 LDB: TIME 26182.4 LOAD: AVG 0.330216 MAX 0.354302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26182.4 LOAD: AVG 0.330216 MAX 0.354302 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26182.4 LOAD: AVG 0.330216 MAX 0.348029 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26182.5 LDB: =============== DONE WITH MIGRATION ================ 26182.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41511500 -38.0649 -19.2279 -2.89704 -19.2279 -52.1495 146.508 -2.89704 146.508 -313.759 GPRESSURE: 41511500 -55.9032 67.0175 -35.9431 25.5651 -159.072 45.4496 78.9833 29.4125 -153.54 PRESSAVG: 41511500 15.0997 7.41749 8.08351 7.41749 -8.60677 21.4494 8.08351 21.4494 -22.5171 GPRESSAVG: 41511500 15.6844 6.93312 8.47319 9.59785 -8.67376 22.6689 9.27436 20.6807 -22.973 TIMING: 41511500 CPU: 26181.5, 0.00935579/step Wall: 26181.5, 0.00935579/step, 22.0602 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41511500 1905.9171 10498.9226 6885.1246 92.7540 -81547.6387 630.1500 0.0000 0.0000 24602.3387 -36932.4317 312.6497 -61534.7704 -36746.5546 311.1344 -134.6577 -122.8382 350667.0296 -5.3414 -5.3208 PRESSURE: 41512000 -60.625 -117.169 224.363 -117.169 359.505 355.082 224.363 355.082 186 GPRESSURE: 41512000 -24.8275 -61.1816 87.2317 -65.9138 290.752 403.253 268.928 213.935 283.349 PRESSAVG: 41512000 -97.3881 0.422048 -39.425 0.422048 63.7083 4.72694 -39.425 4.72694 37.3718 GPRESSAVG: 41512000 -95.5594 -1.15061 -39.6721 -1.23047 63.2969 3.72186 -39.4876 5.96017 37.7776 TIMING: 41512000 CPU: 26186.1, 0.00922626/step Wall: 26186.1, 0.00922626/step, 21.7535 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41512000 1926.6282 10533.3366 6883.3123 91.8966 -81439.1046 697.3758 0.0000 0.0000 24488.0847 -36818.4704 311.1978 -61306.5551 -36631.7007 310.5749 161.6267 183.0912 350925.8247 1.2307 1.8383 PRESSURE: 41512500 489.767 -25.0112 154.081 -25.0112 59.6561 53.6726 154.081 53.6726 132.573 GPRESSURE: 41512500 704.238 -66.5247 -2.37485 88.434 5.31592 -28.7392 32.346 -30.8397 -12.2483 PRESSAVG: 41512500 -57.6891 -12.2476 26.3871 -12.2476 11.9051 21.1151 26.3871 21.1151 -12.8314 GPRESSAVG: 41512500 -58.3991 -13.3918 24.9578 -11.4297 15.5401 22.095 26.6273 20.5873 -12.3448 TIMING: 41512500 CPU: 26190.8, 0.0093056/step Wall: 26190.8, 0.0093056/step, 21.9393 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41512500 1934.3109 10480.6649 6873.9741 82.0872 -81417.1609 614.0520 0.0000 0.0000 24702.5320 -36729.5398 313.9230 -61432.0718 -36550.6443 311.0000 227.3320 232.4352 348369.8714 -19.5385 -18.4012 LDB: ============= START OF LOAD BALANCING ============== 26196.9 LDB: ============== END OF LOAD BALANCING =============== 26196.9 LDB: =============== DONE WITH MIGRATION ================ 26197 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26197.3 LDB: Largest compute 1084 load 0.042739 is 13.0% of average load 0.329836 LDB: Average compute 0.011243 is 3.4% of average load 0.329836 LDB: TIME 26197.3 LOAD: AVG 0.329836 MAX 0.358625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26197.3 LOAD: AVG 0.329836 MAX 0.358625 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26197.3 LOAD: AVG 0.329836 MAX 0.347222 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26197.3 LDB: =============== DONE WITH MIGRATION ================ 26197.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41513000 224.025 60.2624 -320.762 60.2624 123.745 54.5771 -320.762 54.5771 297.547 GPRESSURE: 41513000 367.87 15.4628 -452.593 -16.892 205.825 236.7 -382.134 -42.5028 170.2 PRESSAVG: 41513000 37.595 -54.5337 -31.2582 -54.5337 8.32127 -27.0428 -31.2582 -27.0428 20.5333 GPRESSAVG: 41513000 38.0011 -53.8963 -31.0081 -54.5556 9.09097 -27.8722 -30.4489 -25.1462 20.1267 TIMING: 41513000 CPU: 26195.4, 0.00933606/step Wall: 26195.4, 0.00933606/step, 22.0098 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41513000 1961.8004 10429.9502 6855.3706 78.9385 -81367.8681 767.1504 0.0000 0.0000 24550.1801 -36724.4780 311.9869 -61274.6580 -36551.0289 312.1396 215.1055 247.9649 350246.7960 22.1498 22.4063 PRESSURE: 41513500 -165.736 -150.591 295.428 -150.591 468.722 -136.74 295.428 -136.74 -280.138 GPRESSURE: 41513500 -12.9501 -64.7373 280.822 -124.849 495.174 -196.404 222.858 -78.4386 -437.408 PRESSAVG: 41513500 66.0263 -17.144 29.0775 -17.144 54.404 -50.1481 29.0775 -50.1481 -14.518 GPRESSAVG: 41513500 68.0644 -16.8757 30.3728 -17.8577 55.3212 -51.268 26.6602 -48.4375 -14.6167 TIMING: 41513500 CPU: 26200.1, 0.00929544/step Wall: 26200.1, 0.00929544/step, 21.9127 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41513500 1893.2705 10380.6372 6867.0801 85.4556 -81207.5113 558.0302 0.0000 0.0000 24545.4723 -36877.5654 311.9271 -61423.0377 -36698.8176 310.5138 7.6159 14.9386 350780.0388 35.3041 36.2563 PRESSURE: 41514000 -463.334 -148.475 -282.773 -148.475 -36.4364 -169.935 -282.773 -169.935 -721.405 GPRESSURE: 41514000 -346.987 -118.466 -311.054 -397.963 -61.5632 -28.4095 -200.215 -177.935 -752.163 PRESSAVG: 41514000 -13.005 7.36875 18.6337 7.36875 33.3231 -11.9429 18.6337 -11.9429 -19.5838 GPRESSAVG: 41514000 -11.2433 8 19.0091 8.60384 32.8935 -11.8338 19.7793 -11.6015 -20.473 TIMING: 41514000 CPU: 26204.7, 0.00928085/step Wall: 26204.7, 0.00928085/step, 21.877 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41514000 1945.3882 10546.3749 6838.5497 92.1611 -81132.0714 457.7522 0.0000 0.0000 24400.1306 -36851.7147 310.0800 -61251.8453 -36677.4103 310.3272 -407.0586 -386.9043 350910.5569 0.2448 0.3924 PRESSURE: 41514500 276.049 -12.9081 392.157 -12.9081 -107.803 195.813 392.157 195.813 87.4102 GPRESSURE: 41514500 178.06 -150.842 382.622 -74.3874 49.5756 46.3166 223.389 299.234 82.8081 PRESSAVG: 41514500 -3.38761 54.9128 15.2619 54.9128 17.2001 -51.6885 15.2619 -51.6885 -18.5162 GPRESSAVG: 41514500 -3.29895 56.4772 14.6129 55.2466 17.7028 -52.0293 13.9561 -50.1794 -18.7615 TIMING: 41514500 CPU: 26209.4, 0.00928342/step Wall: 26209.4, 0.00928342/step, 21.8818 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41514500 1844.1502 10427.1603 6910.3169 83.8247 -81258.3110 621.6779 0.0000 0.0000 24367.8260 -37003.3552 309.6695 -61371.1812 -36838.5634 310.4647 85.2188 103.4812 349560.4756 -1.5679 -1.4525 LDB: ============= START OF LOAD BALANCING ============== 26211.8 LDB: ============== END OF LOAD BALANCING =============== 26211.8 LDB: =============== DONE WITH MIGRATION ================ 26211.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26212.2 LDB: Largest compute 1986 load 0.041306 is 12.5% of average load 0.329802 LDB: Average compute 0.011234 is 3.4% of average load 0.329802 LDB: TIME 26212.2 LOAD: AVG 0.329802 MAX 0.361856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26212.2 LOAD: AVG 0.329802 MAX 0.361856 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26212.2 LOAD: AVG 0.329802 MAX 0.347148 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26212.2 LDB: =============== DONE WITH MIGRATION ================ 26212.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41515000 -103.767 -209.006 -147.282 -209.006 -408.295 -49.7327 -147.282 -49.7327 372.403 GPRESSURE: 41515000 -171.562 29.724 -76.8138 -272.984 -371.423 -34.4478 -177.535 204.798 365.765 PRESSAVG: 41515000 10.3879 -10.8484 -44.1511 -10.8484 78.1204 3.65709 -44.1511 3.65709 -1.88523 GPRESSAVG: 41515000 10.0655 -10.8059 -43.4994 -9.73081 75.8354 2.99898 -43.1697 2.78739 -1.67087 TIMING: 41515000 CPU: 26214, 0.00928961/step Wall: 26214, 0.00928961/step, 21.8951 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41515000 1889.7537 10458.8792 6929.9198 97.8068 -81317.0586 573.2340 0.0000 0.0000 24534.8508 -36832.6141 311.7921 -61367.4650 -36653.6561 310.7925 -46.5530 -59.0734 350543.4340 28.8744 28.0767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41515000 WRITING COORDINATES TO DCD FILE AT STEP 41515000 WRITING COORDINATES TO RESTART FILE AT STEP 41515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41515500 420.102 -156.586 -37.8402 -156.586 92.3223 -378.571 -37.8402 -378.571 128.023 GPRESSURE: 41515500 355.027 -233.794 -74.5008 -29.3815 145.858 -381.743 -14.4572 -311.017 185.45 PRESSAVG: 41515500 1.18796 37.237 -41.5037 37.237 -13.1031 -29.272 -41.5037 -29.272 4.38703 GPRESSAVG: 41515500 0.508457 35.4832 -40.6702 38.2697 -13.3961 -28.6476 -40.1856 -31.0231 3.49533 TIMING: 41515500 CPU: 26218.7, 0.00941768/step Wall: 26218.7, 0.00941768/step, 22.1956 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41515500 1963.0335 10463.7243 6834.8183 84.1599 -81350.4407 632.8845 0.0000 0.0000 24404.1449 -36967.6753 310.1310 -61371.8202 -36794.7186 309.9724 213.4826 228.7785 350854.5682 -2.5094 -3.1308 PRESSURE: 41516000 60.913 9.65056 355.35 9.65056 -34.8438 -118.562 355.35 -118.562 -463.18 GPRESSURE: 41516000 76.4008 60.5949 272.62 -59.413 71.3958 -233.735 290.64 -231.983 -499.446 PRESSAVG: 41516000 -46.7978 10.2951 2.86927 10.2951 35.1208 -23.7396 2.86927 -23.7396 9.12497 GPRESSAVG: 41516000 -46.7693 12.1122 2.84258 8.66395 37.8204 -24.311 2.17678 -24.4865 7.71181 TIMING: 41516000 CPU: 26223.3, 0.00922842/step Wall: 26223.3, 0.00922842/step, 21.7483 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41516000 1939.2140 10488.9681 6907.9084 90.9167 -81724.3392 855.5142 0.0000 0.0000 24519.7453 -36922.0724 311.6001 -61441.8177 -36750.0787 310.6392 -145.7035 -117.2164 349525.5838 -0.8507 -0.4123 LDB: ============= START OF LOAD BALANCING ============== 26226.7 LDB: ============== END OF LOAD BALANCING =============== 26226.7 LDB: =============== DONE WITH MIGRATION ================ 26226.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26227.1 LDB: Largest compute 454 load 0.040548 is 12.3% of average load 0.329027 LDB: Average compute 0.011234 is 3.4% of average load 0.329027 LDB: TIME 26227.1 LOAD: AVG 0.329027 MAX 0.360075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26227.1 LOAD: AVG 0.329027 MAX 0.360075 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26227.1 LOAD: AVG 0.329027 MAX 0.346682 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26227.1 LDB: =============== DONE WITH MIGRATION ================ 26227.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41516500 425.115 -308.346 -28.0564 -308.346 477.171 -258.561 -28.0564 -258.561 787.106 GPRESSURE: 41516500 415.563 -364.947 33.3072 -218.062 557.233 -373.645 -158.078 -240.759 772.934 PRESSAVG: 41516500 10.474 42.0787 -6.65678 42.0787 -24.5282 30.8578 -6.65678 30.8578 21.203 GPRESSAVG: 41516500 10.3385 43.8648 -4.26988 42.1567 -26.0699 29.7139 -7.78564 29.8022 20.2887 TIMING: 41516500 CPU: 26228, 0.00929653/step Wall: 26228, 0.00929653/step, 21.9075 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41516500 1935.6687 10387.8231 6924.5866 104.7287 -81579.7298 855.3745 0.0000 0.0000 24369.5999 -37001.9484 309.6920 -61371.5483 -36817.3690 310.0524 563.1306 581.9101 350334.2078 2.3829 1.5191 PRESSURE: 41517000 -179.386 -197.289 -186.547 -197.289 16.3349 -293.477 -186.547 -293.477 87.0528 GPRESSURE: 41517000 -137.395 -136.578 -217.656 -228.506 66.2063 -253.967 49.6913 -288.286 91.4703 PRESSAVG: 41517000 -68.4129 -5.19715 16.0909 -5.19715 -2.50107 -41.7941 16.0909 -41.7941 -21.1325 GPRESSAVG: 41517000 -67.6452 -5.42311 15.9192 -5.71989 -2.91733 -40.6511 13.3663 -43.6659 -22.8977 TIMING: 41517000 CPU: 26232.6, 0.00924892/step Wall: 26232.6, 0.00924892/step, 21.794 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41517000 1947.6112 10433.2193 6924.8328 83.4405 -81795.6742 916.4135 0.0000 0.0000 24354.9594 -37135.1975 309.5060 -61490.1569 -36964.4021 310.0712 -25.3327 6.7604 350159.5151 -30.6822 -31.1534 PRESSURE: 41517500 91.5773 -209.751 86.8159 -209.751 -354.435 -171.915 86.8159 -171.915 -146.467 GPRESSURE: 41517500 111.64 29.0416 105.108 -233.587 -308.995 -290.374 217.815 107.171 -139.697 PRESSAVG: 41517500 -23.1708 -41.5141 -22.1533 -41.5141 13.9109 -16.4034 -22.1533 -16.4034 -10.8766 GPRESSAVG: 41517500 -22.9683 -41.253 -23.7554 -42.2257 14.292 -17.8769 -22.0917 -16.9016 -10.6088 TIMING: 41517500 CPU: 26237.2, 0.00926183/step Wall: 26237.2, 0.00926183/step, 21.8232 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41517500 1893.0269 10393.2463 6959.3681 100.1020 -81249.9151 485.8533 0.0000 0.0000 24561.9911 -36856.3274 312.1370 -61418.3185 -36676.9145 309.5919 -136.4414 -112.3507 350226.2671 -6.7122 -6.4284 LDB: ============= START OF LOAD BALANCING ============== 26241.6 LDB: ============== END OF LOAD BALANCING =============== 26241.6 LDB: =============== DONE WITH MIGRATION ================ 26241.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26241.9 LDB: Largest compute 656 load 0.042112 is 12.8% of average load 0.329467 LDB: Average compute 0.011253 is 3.4% of average load 0.329467 LDB: TIME 26241.9 LOAD: AVG 0.329467 MAX 0.3516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26241.9 LOAD: AVG 0.329467 MAX 0.3516 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26241.9 LOAD: AVG 0.329467 MAX 0.346773 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26241.9 LDB: =============== DONE WITH MIGRATION ================ 26241.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41518000 315.768 74.8504 -368.806 74.8504 12.2016 171.262 -368.806 171.262 -107.624 GPRESSURE: 41518000 387.18 -66.5521 -256.712 141.217 56.7789 374.394 -325.675 81.3624 -132.427 PRESSAVG: 41518000 7.77247 -23.1468 20.8423 -23.1468 -22.7566 46.4041 20.8423 46.4041 -2.14662 GPRESSAVG: 41518000 6.52958 -23.4117 22.355 -21.422 -22.1 47.154 19.7146 47.8151 -0.41224 TIMING: 41518000 CPU: 26241.9, 0.00932872/step Wall: 26241.9, 0.00932872/step, 21.9795 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41518000 1904.8405 10384.9081 6961.9094 80.2543 -81435.9758 710.9052 0.0000 0.0000 24481.3910 -36911.7672 311.1127 -61393.1582 -36740.4966 310.8208 73.4485 103.8439 351289.4346 -5.7103 -5.3275 PRESSURE: 41518500 523.28 -115.73 346.363 -115.73 575.776 -99.5305 346.363 -99.5305 -329.466 GPRESSURE: 41518500 478.485 -158.657 343.807 -147.478 491.321 -227.209 190.141 58.9726 -159.145 PRESSAVG: 41518500 4.75038 23.6763 30.5001 23.6763 -6.84939 76.8984 30.5001 76.8984 -15.923 GPRESSAVG: 41518500 5.50997 23.4 31.3628 23.998 -6.40915 77.1133 28.5412 76.0389 -15.0307 TIMING: 41518500 CPU: 26246.5, 0.00928136/step Wall: 26246.5, 0.00928136/step, 21.8666 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41518500 1921.3396 10552.5961 6964.3527 98.7252 -81223.7473 614.3839 0.0000 0.0000 24532.1915 -36540.1582 311.7583 -61072.3497 -36360.8761 312.0426 256.5296 270.2203 351240.1910 -6.0074 -5.3100 PRESSURE: 41519000 -835.777 -77.7561 -247.545 -77.7561 192.708 148.172 -247.545 148.172 -340.56 GPRESSURE: 41519000 -707.885 -108.072 -174.465 -159.674 32.1138 170.18 -85.2512 90.7808 -234.027 PRESSAVG: 41519000 22.1705 37.5704 1.67454 37.5704 -94.785 -1.74647 1.67454 -1.74647 7.74351 GPRESSAVG: 41519000 22.7724 37.7017 1.80991 36.3086 -94.7646 -2.51561 2.41443 -1.4108 6.67139 TIMING: 41519000 CPU: 26251.1, 0.0092114/step Wall: 26251.1, 0.0092114/step, 21.7005 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41519000 1951.8678 10545.9436 6960.9154 102.8530 -81195.3530 553.2113 0.0000 0.0000 24548.7936 -36531.7683 311.9693 -61080.5618 -36338.4101 312.1638 -327.8762 -303.2663 350871.1326 -21.6237 -21.7736 LDB: ============= START OF LOAD BALANCING ============== 26256.4 LDB: ============== END OF LOAD BALANCING =============== 26256.4 LDB: =============== DONE WITH MIGRATION ================ 26256.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26256.7 LDB: Largest compute 1184 load 0.039580 is 12.0% of average load 0.330154 LDB: Average compute 0.011240 is 3.4% of average load 0.330154 LDB: TIME 26256.7 LOAD: AVG 0.330154 MAX 0.355671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26256.7 LOAD: AVG 0.330154 MAX 0.355671 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26256.7 LOAD: AVG 0.330154 MAX 0.347733 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26256.8 LDB: =============== DONE WITH MIGRATION ================ 26256.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41519500 -258.916 75.2718 287.532 75.2718 15.0281 86.4839 287.532 86.4839 -632.217 GPRESSURE: 41519500 -341.503 175.686 291.102 50.8496 69.2516 30.3099 198.735 239.627 -551.216 PRESSAVG: 41519500 61.9977 54.9264 73.0776 54.9264 -65.108 48.3334 73.0776 48.3334 19.2057 GPRESSAVG: 41519500 60.8084 53.3263 73.3639 53.2388 -63.219 49.4114 73.4472 48.2747 18.4779 TIMING: 41519500 CPU: 26255.8, 0.00928982/step Wall: 26255.8, 0.00928982/step, 21.884 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41519500 1871.7563 10475.0639 6934.7611 86.1647 -81166.6270 506.8142 0.0000 0.0000 24476.1108 -36815.9560 311.0456 -61292.0667 -36638.2357 311.2782 -292.0349 -274.4893 351691.7558 5.3652 5.3558 WRITING COORDINATES TO DCD FILE AT STEP 41520000 WRITING COORDINATES TO RESTART FILE AT STEP 41520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41520000 318.067 -196.454 -121.759 -196.454 -108.04 -302.598 -121.759 -302.598 -548.727 GPRESSURE: 41520000 236.075 -127.956 -162.347 -239.429 -129.205 -281.702 -98.6833 -149.442 -392.584 PRESSAVG: 41520000 -39.4024 45.9053 102.462 45.9053 10.6063 -9.45428 102.462 -9.45428 -12.1905 GPRESSAVG: 41520000 -39.9095 44.1564 102.856 47.2489 9.61892 -10.7729 103.101 -10.0619 -12.3096 TIMING: 41520000 CPU: 26260.4, 0.00927424/step Wall: 26260.4, 0.00927424/step, 21.846 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41520000 1922.4884 10352.5191 6947.2124 87.5333 -81453.7955 690.8365 0.0000 0.0000 24488.5892 -36964.6167 311.2042 -61453.2059 -36792.4710 309.1001 -112.8997 -95.2381 350550.4877 -13.6622 -14.2001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41520000 PRESSURE: 41520500 -180.809 312.659 -14.1537 312.659 -732.827 30.8375 -14.1537 30.8375 -103.339 GPRESSURE: 41520500 -241.31 338.877 54.7037 358.406 -574.167 25.4292 37.3358 -20.0158 -92.6985 PRESSAVG: 41520500 34.8456 14.9389 19.9263 14.9389 -52.2871 -25.2141 19.9263 -25.2141 12.2148 GPRESSAVG: 41520500 34.9512 15.0305 20.2366 15.2918 -53.7262 -23.6635 22.2805 -24.8705 10.6969 TIMING: 41520500 CPU: 26265, 0.0092242/step Wall: 26265, 0.0092242/step, 21.7268 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41520500 1956.0954 10540.3364 6896.5076 84.4386 -81170.4936 542.8273 0.0000 0.0000 24330.8789 -36819.4095 309.2000 -61150.2884 -36649.3013 311.0207 -338.9914 -302.7252 351892.8077 -1.7423 -2.6927 LDB: ============= START OF LOAD BALANCING ============== 26271.2 LDB: ============== END OF LOAD BALANCING =============== 26271.2 LDB: =============== DONE WITH MIGRATION ================ 26271.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26271.6 LDB: Largest compute 3310 load 0.040805 is 12.4% of average load 0.327849 LDB: Average compute 0.011171 is 3.4% of average load 0.327849 LDB: TIME 26271.6 LOAD: AVG 0.327849 MAX 0.352577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26271.6 LOAD: AVG 0.327849 MAX 0.352577 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26271.6 LOAD: AVG 0.327849 MAX 0.34528 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26271.6 LDB: =============== DONE WITH MIGRATION ================ 26271.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41521000 -316.126 86.8751 -123.398 86.8751 -62.8501 -287.731 -123.398 -287.731 -118.577 GPRESSURE: 41521000 -356.693 282.483 -157.83 171.025 -56.6287 -280.446 -209.573 -212.687 -51.7776 PRESSAVG: 41521000 3.85556 69.3589 64.1571 69.3589 43.7673 -20.005 64.1571 -20.005 7.75917 GPRESSAVG: 41521000 2.14128 68.241 62.842 67.8335 44.7375 -18.265 62.2281 -20.0363 7.68263 TIMING: 41521000 CPU: 26269.7, 0.00926398/step Wall: 26269.7, 0.00926398/step, 21.8193 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41521000 1935.5675 10427.1672 6900.0831 89.9165 -81291.1772 617.3324 0.0000 0.0000 24439.3725 -36881.7379 310.5787 -61321.1104 -36706.9426 311.6982 -165.8513 -155.0331 352023.5687 18.4607 18.1871 PRESSURE: 41521500 -439.292 -190.808 -223.709 -190.808 -353.519 258.196 -223.709 258.196 -310.809 GPRESSURE: 41521500 -283.164 -40.9211 -294.792 -159.355 -413.589 209.958 -128.74 335.181 -271.434 PRESSAVG: 41521500 -15.1401 80.1819 -35.8782 80.1819 30.3547 -47.9143 -35.8782 -47.9143 -6.96045 GPRESSAVG: 41521500 -14.8334 80.0464 -34.0607 78.6912 32.3325 -48.4386 -37.3733 -48.0368 -5.98509 TIMING: 41521500 CPU: 26274.3, 0.00925928/step Wall: 26274.3, 0.00925928/step, 21.8069 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41521500 1932.3208 10466.4427 6941.6054 95.7756 -81251.5125 499.3107 0.0000 0.0000 24650.2143 -36665.8430 313.2581 -61316.0572 -36487.9703 311.3616 -367.8734 -322.7290 350344.1274 2.7514 3.8380 PRESSURE: 41522000 -67.4723 96.5328 -171.43 96.5328 397.137 185.68 -171.43 185.68 -370.357 GPRESSURE: 41522000 74.2241 130.148 -41.1554 104.327 311.272 195.429 -193.981 93.3193 -424.448 PRESSAVG: 41522000 -2.31613 -2.90961 14.912 -2.90961 -58.8031 -35.4698 14.912 -35.4698 -5.17773 GPRESSAVG: 41522000 -2.36146 -3.62641 12.931 -4.36728 -58.2392 -35.0911 15.8486 -33.9441 -5.04008 TIMING: 41522000 CPU: 26278.9, 0.00925895/step Wall: 26278.9, 0.00925895/step, 21.8048 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41522000 1890.4805 10419.2996 6924.3277 81.6393 -81171.9387 569.3798 0.0000 0.0000 24420.6261 -36866.1856 310.3405 -61286.8117 -36692.2182 311.5465 -13.5641 -12.9843 350789.4574 -22.0990 -21.8802 PRESSURE: 41522500 -335.942 -193.782 182.581 -193.782 -148.214 -293.615 182.581 -293.615 -40.7712 GPRESSURE: 41522500 -399.416 4.79281 162.347 -164.138 -51.681 -228.024 43.3525 -249.096 -0.425096 PRESSAVG: 41522500 -32.1329 37.3564 27.717 37.3564 44.4573 -4.93926 27.717 -4.93926 14.8508 GPRESSAVG: 41522500 -34.2634 40.428 29.3475 36.3011 43.6922 -3.85916 27.3485 -5.16626 14.1166 TIMING: 41522500 CPU: 26283.6, 0.0092585/step Wall: 26283.6, 0.0092585/step, 21.8025 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41522500 1949.2416 10384.5520 6921.8514 98.3052 -81302.8257 661.6657 0.0000 0.0000 24447.9856 -36839.2241 310.6882 -61287.2098 -36653.8892 310.6366 -174.9757 -150.5073 350836.4406 9.0584 7.8485 LDB: ============= START OF LOAD BALANCING ============== 26286 LDB: ============== END OF LOAD BALANCING =============== 26286 LDB: =============== DONE WITH MIGRATION ================ 26286 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26286.4 LDB: Largest compute 1084 load 0.041552 is 12.7% of average load 0.327841 LDB: Average compute 0.011188 is 3.4% of average load 0.327841 LDB: TIME 26286.4 LOAD: AVG 0.327841 MAX 0.357106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26286.4 LOAD: AVG 0.327841 MAX 0.357106 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26286.4 LOAD: AVG 0.327841 MAX 0.345411 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26286.4 LDB: =============== DONE WITH MIGRATION ================ 26286.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41523000 -332.099 91.0962 -13.4531 91.0962 24.7429 79.2613 -13.4531 79.2613 -79.4698 GPRESSURE: 41523000 -114.514 180.886 -110.457 72.8908 -26.5131 -49.5808 9.02689 29.2737 -190.054 PRESSAVG: 41523000 -52.6384 61.0429 9.32356 61.0429 11.8414 -40.0931 9.32356 -40.0931 20.651 GPRESSAVG: 41523000 -52.5644 60.5836 6.80335 60.7458 11.1611 -39.8398 9.01247 -41.8806 18.7327 TIMING: 41523000 CPU: 26288.2, 0.00924906/step Wall: 26288.2, 0.00924906/step, 21.779 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41523000 1901.7671 10366.3265 6944.3837 89.4554 -81546.7522 701.6402 0.0000 0.0000 24395.7799 -37147.3995 310.0247 -61543.1793 -36968.7947 310.0301 -128.9421 -110.3604 349502.5180 -6.7154 -7.5569 PRESSURE: 41523500 -165.552 -523.396 -206.271 -523.396 -213.325 142.353 -206.271 142.353 249.214 GPRESSURE: 41523500 -119.659 -479.088 -157.821 -553.307 -197.514 96.661 -237.389 5.68739 305.999 PRESSAVG: 41523500 -5.53586 -16.5185 39.3858 -16.5185 -2.782 -34.257 39.3858 -34.257 -15.3473 GPRESSAVG: 41523500 -6.42445 -16.8354 39.2296 -15.9885 -3.57929 -33.8101 38.0506 -33.2819 -15.1584 TIMING: 41523500 CPU: 26292.8, 0.00921548/step Wall: 26292.8, 0.00921548/step, 21.6986 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41523500 1870.0332 10345.3055 6907.3622 89.6716 -81453.5258 701.7894 0.0000 0.0000 24438.6520 -37100.7120 310.5696 -61539.3639 -36921.5538 310.7003 -43.2211 -3.7244 351447.6891 -7.8884 -8.3874 PRESSURE: 41524000 810.181 41.151 8.51843 41.151 403.645 -73.5852 8.51843 -73.5852 350.902 GPRESSURE: 41524000 795.537 -129.805 65.5975 112.355 479.985 -209.126 199.455 -98.9966 343.706 PRESSAVG: 41524000 53.7366 22.0576 -2.51112 22.0576 3.78267 5.713 -2.51112 5.713 -13.7328 GPRESSAVG: 41524000 53.0061 21.8178 -2.73144 24.4725 3.48341 6.686 -1.19513 5.16152 -12.6642 TIMING: 41524000 CPU: 26297.4, 0.00921398/step Wall: 26297.4, 0.00921398/step, 21.6938 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41524000 1900.8484 10310.7452 6904.3818 91.5717 -81512.8522 805.0439 0.0000 0.0000 24552.1610 -36948.1002 312.0121 -61500.2612 -36765.3728 310.1358 521.5761 539.7423 351296.9857 14.5955 14.6084 LDB: ============= START OF LOAD BALANCING ============== 26300.8 LDB: ============== END OF LOAD BALANCING =============== 26300.8 LDB: =============== DONE WITH MIGRATION ================ 26300.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26301.2 LDB: Largest compute 1986 load 0.040732 is 12.4% of average load 0.328562 LDB: Average compute 0.011201 is 3.4% of average load 0.328562 LDB: TIME 26301.2 LOAD: AVG 0.328562 MAX 0.350841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26301.2 LOAD: AVG 0.328562 MAX 0.350841 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26301.2 LOAD: AVG 0.328562 MAX 0.345319 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26301.2 LDB: =============== DONE WITH MIGRATION ================ 26301.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41524500 274.818 297.647 -123.195 297.647 -135.93 61.6003 -123.195 61.6003 153.87 GPRESSURE: 41524500 305.861 346.011 -44.5691 261.28 -145.309 114.716 -72.403 107.003 184.879 PRESSAVG: 41524500 -5.58195 47.5247 11.0453 47.5247 -10.4285 -76.7859 11.0453 -76.7859 -1.31031 GPRESSAVG: 41524500 -6.32864 49.0475 9.89535 48.2602 -9.46867 -77.5826 10.6546 -73.8212 -1.31237 TIMING: 41524500 CPU: 26302, 0.00924846/step Wall: 26302, 0.00924845/step, 21.7737 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41524500 1913.3500 10384.1015 6930.0517 87.2468 -81470.5076 757.0344 0.0000 0.0000 24325.2803 -37073.4428 309.1288 -61398.7232 -36883.2099 310.2839 97.5864 115.1438 350078.7580 -5.7736 -5.7032 WRITING COORDINATES TO DCD FILE AT STEP 41525000 WRITING COORDINATES TO RESTART FILE AT STEP 41525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41525000 477.398 112.967 347.155 112.967 945.425 -102.433 347.155 -102.433 105.735 GPRESSURE: 41525000 668.465 32.4231 249.611 37.6987 893.443 -135.128 386.136 39.1562 41.5208 PRESSAVG: 41525000 5.55451 15.1022 -5.5861 15.1022 52.2284 12.9561 -5.5861 12.9561 21.4622 GPRESSAVG: 41525000 4.47215 12.8136 -6.11447 15.6832 53.5256 13.6646 -5.7357 12.4839 23.135 TIMING: 41525000 CPU: 26306.7, 0.00931155/step Wall: 26306.7, 0.00931155/step, 21.9209 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41525000 1866.0171 10335.3800 6931.4430 100.3941 -81576.3152 709.7431 0.0000 0.0000 24503.9220 -37129.4159 311.3990 -61633.3379 -36945.4188 309.8916 509.5196 534.4761 350015.2874 26.4150 27.0442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41525000 PRESSURE: 41525500 175.484 205.069 -71.9453 205.069 381.797 -142.624 -71.9453 -142.624 -73.4723 GPRESSURE: 41525500 175.582 7.14891 -161.588 190.514 559.069 -116.432 147.515 -140.465 -126.613 PRESSAVG: 41525500 -45.83 41.1996 44.1171 41.1996 50.3651 16.3154 44.1171 16.3154 -8.58433 GPRESSAVG: 41525500 -45.2418 41.0834 44.9181 40.3786 51.7009 14.846 44.3051 17.4956 -7.99931 TIMING: 41525500 CPU: 26311.3, 0.0093094/step Wall: 26311.3, 0.0093094/step, 21.9146 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41525500 1869.6317 10519.7667 6881.3931 92.5670 -81517.3103 687.9952 0.0000 0.0000 24285.7543 -37180.2023 308.6265 -61465.9566 -36997.0125 309.3351 161.2693 202.6792 350552.1166 -1.3497 -0.5134 LDB: ============= START OF LOAD BALANCING ============== 26315.6 LDB: ============== END OF LOAD BALANCING =============== 26315.6 LDB: =============== DONE WITH MIGRATION ================ 26315.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26316 LDB: Largest compute 1536 load 0.043329 is 13.2% of average load 0.327376 LDB: Average compute 0.011209 is 3.4% of average load 0.327376 LDB: TIME 26316 LOAD: AVG 0.327376 MAX 0.357622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26316 LOAD: AVG 0.327376 MAX 0.357622 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26316 LOAD: AVG 0.327376 MAX 0.344744 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26316 LDB: =============== DONE WITH MIGRATION ================ 26316 Info: useSync: 1 useProxySync: 0 PRESSURE: 41526000 412.445 135.834 51.021 135.834 205.096 -420.522 51.021 -420.522 414.782 GPRESSURE: 41526000 523.883 22.6782 -70.2916 222.008 171.148 -267.488 87.7416 -420.661 399.22 PRESSAVG: 41526000 -92.5852 51.9086 26.1656 51.9086 56.4741 -69.3327 26.1656 -69.3327 -8.86426 GPRESSAVG: 41526000 -92.0661 52.3738 25.6812 52.2805 57.8143 -69.7479 24.7989 -67.1119 -8.24099 TIMING: 41526000 CPU: 26316, 0.00929279/step Wall: 26316, 0.00929279/step, 21.8742 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41526000 1899.0003 10291.6697 6936.6077 86.5504 -81417.6737 678.8997 0.0000 0.0000 24245.6596 -37279.2862 308.1170 -61524.9458 -37092.1221 308.3954 344.1078 364.7502 351222.3721 -14.9918 -14.1643 PRESSURE: 41526500 115.862 79.5058 129.202 79.5058 18.2207 215.088 129.202 215.088 -44.2337 GPRESSURE: 41526500 91.2264 73.3494 93.0778 154.924 -44.0968 20.6648 162.743 157.399 30.5045 PRESSAVG: 41526500 6.18851 60.197 -11.2101 60.197 -24.1203 6.30888 -11.2101 6.30888 -24.961 GPRESSAVG: 41526500 5.61618 61.5665 -9.16361 60.2693 -24.5254 8.22228 -10.3893 5.923 -24.4064 TIMING: 41526500 CPU: 26320.6, 0.00934383/step Wall: 26320.6, 0.00934383/step, 21.993 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41526500 1907.8320 10432.1646 6914.3056 86.7809 -81106.2403 533.5645 0.0000 0.0000 24256.3576 -36975.2350 308.2529 -61231.5926 -36802.9795 309.3576 29.9495 25.8780 350935.0275 -14.2976 -14.4385 PRESSURE: 41527000 361.688 101.567 -122.323 101.567 225.541 197.704 -122.323 197.704 -244.086 GPRESSURE: 41527000 291.047 48.132 -220.609 202.461 243.49 101.643 -109.802 106.273 -156.964 PRESSAVG: 41527000 5.22693 -18.805 10.5212 -18.805 -5.31419 -15.5669 10.5212 -15.5669 -29.6745 GPRESSAVG: 41527000 5.46162 -19.2442 10.8403 -18.3387 -4.07355 -17.0444 10.0915 -11.3911 -30.0032 TIMING: 41527000 CPU: 26325.3, 0.00932708/step Wall: 26325.3, 0.00932708/step, 21.9523 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41527000 1902.3983 10458.2390 6949.3428 99.7498 -81185.6435 690.3576 0.0000 0.0000 24235.3711 -36850.1848 307.9862 -61085.5559 -36671.6418 309.9301 114.3809 125.8578 351289.7782 -9.9206 -9.5384 LDB: ============= START OF LOAD BALANCING ============== 26330.6 LDB: ============== END OF LOAD BALANCING =============== 26330.6 LDB: =============== DONE WITH MIGRATION ================ 26330.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26330.9 LDB: Largest compute 1536 load 0.041044 is 12.4% of average load 0.330131 LDB: Average compute 0.011225 is 3.4% of average load 0.330131 LDB: TIME 26330.9 LOAD: AVG 0.330131 MAX 0.362972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26330.9 LOAD: AVG 0.330131 MAX 0.362972 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26330.9 LOAD: AVG 0.330131 MAX 0.348016 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26330.9 LDB: =============== DONE WITH MIGRATION ================ 26330.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41527500 -568.927 321.898 -2.3393 321.898 -339.798 219.474 -2.3393 219.474 -199.073 GPRESSURE: 41527500 -476.931 250.129 -52.783 254.444 -365.497 298.772 -43.398 47.3019 -176.2 PRESSAVG: 41527500 33.2507 40.4267 4.40243 40.4267 -22.6975 -19.348 4.40243 -19.348 26.8512 GPRESSAVG: 41527500 34.0142 40.1541 6.92468 39.496 -22.6431 -20.2646 2.60993 -19.4089 26.577 TIMING: 41527500 CPU: 26330, 0.00932851/step Wall: 26330, 0.00932851/step, 21.9544 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41527500 1951.6001 10390.0909 6960.9065 93.1866 -81787.0803 936.8534 0.0000 0.0000 24550.4315 -36904.0114 311.9901 -61454.4429 -36732.5328 310.7123 -369.2658 -339.5425 350874.5538 12.4681 12.6494 PRESSURE: 41528000 429.229 172.704 49.9425 172.704 356.584 -508.847 49.9425 -508.847 159.533 GPRESSURE: 41528000 547.579 -101.573 10.6142 239.876 368.159 -521.49 90.8985 -388.242 18.0918 PRESSAVG: 41528000 7.95352 78.2409 17.5006 78.2409 39.6043 4.78086 17.5006 4.78086 14.756 GPRESSAVG: 41528000 5.17542 77.0887 18.6876 80.36 37.4501 6.01155 19.4206 2.63413 15.277 TIMING: 41528000 CPU: 26334.7, 0.00939762/step Wall: 26334.7, 0.00939762/step, 22.1157 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41528000 1921.1466 10541.2162 6943.2103 87.4310 -81399.3886 642.0079 0.0000 0.0000 24466.5144 -36797.8623 310.9236 -61264.3767 -36626.1741 311.5942 315.1156 311.2767 351764.1317 20.7713 19.3008 PRESSURE: 41528500 56.5363 164.471 315.03 164.471 -231.977 369.324 315.03 369.324 441.616 GPRESSURE: 41528500 5.22583 145.509 512.468 373.602 -42.6958 280.327 143.997 280.15 381.496 PRESSAVG: 41528500 -17.142 35.7582 46.4558 35.7582 46.9723 18.3682 46.4558 18.3682 0.190643 GPRESSAVG: 41528500 -15.1027 36.1042 47.9741 37.3354 46.3989 17.7326 47.7174 17.7493 2.45946 TIMING: 41528500 CPU: 26339.3, 0.00926721/step Wall: 26339.3, 0.00926721/step, 21.8075 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41528500 1877.8692 10473.7547 6919.1075 92.0202 -81365.8904 784.8448 0.0000 0.0000 24231.6476 -36986.6464 307.9389 -61218.2939 -36814.7352 310.6803 88.7253 114.6754 350485.8437 10.0070 11.2519 LDB: ============= START OF LOAD BALANCING ============== 26345.5 LDB: ============== END OF LOAD BALANCING =============== 26345.5 LDB: =============== DONE WITH MIGRATION ================ 26345.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26345.9 LDB: Largest compute 1084 load 0.041758 is 12.7% of average load 0.329677 LDB: Average compute 0.011256 is 3.4% of average load 0.329677 LDB: TIME 26345.9 LOAD: AVG 0.329677 MAX 0.356425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26345.9 LOAD: AVG 0.329677 MAX 0.356425 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26345.9 LOAD: AVG 0.329677 MAX 0.347083 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26345.9 LDB: =============== DONE WITH MIGRATION ================ 26345.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41529000 -39.7739 -103.96 501.809 -103.96 550.157 57.2765 501.809 57.2765 594.851 GPRESSURE: 41529000 102.001 -164.594 510.918 -63.7846 534.23 -70.059 450.869 207.073 571.664 PRESSAVG: 41529000 -16.9389 -20.9438 29.4681 -20.9438 47.5382 10.6712 29.4681 10.6712 5.221 GPRESSAVG: 41529000 -17.3448 -22.2549 27.6785 -22.1241 48.4951 9.61693 28.0691 14.3192 5.60752 TIMING: 41529000 CPU: 26344, 0.00936433/step Wall: 26344, 0.00936433/step, 22.0348 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41529000 1879.5764 10328.0828 6943.6628 78.4797 -81319.4971 746.8918 0.0000 0.0000 24304.8189 -37037.9847 308.8688 -61342.8036 -36853.8657 310.1604 368.4114 402.6315 350240.7100 11.9401 12.2526 PRESSURE: 41529500 -198.712 290.318 185.817 290.318 -521.967 -100.519 185.817 -100.519 182.933 GPRESSURE: 41529500 -419.666 367.214 317.513 410.311 -224.65 -311.021 158.934 -93.576 219.176 PRESSAVG: 41529500 -39.412 -24.6172 23.5097 -24.6172 31.1541 37.6649 23.5097 37.6649 -2.91818 GPRESSAVG: 41529500 -40.3513 -23.8321 23.0653 -26.1637 30.9306 38.6152 23.9485 36.2829 -1.71137 TIMING: 41529500 CPU: 26348.6, 0.00927569/step Wall: 26348.6, 0.00927569/step, 21.8249 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41529500 1852.9122 10353.9114 6921.8729 101.4725 -81256.8180 649.9012 0.0000 0.0000 24420.6892 -36956.0585 310.3413 -61376.7478 -36784.6929 309.5121 -179.2487 -141.7133 351927.6571 -3.7254 -3.7107 WRITING COORDINATES TO DCD FILE AT STEP 41530000 WRITING COORDINATES TO RESTART FILE AT STEP 41530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41530000 26.8217 -206.488 96.7816 -206.488 -11.058 12.6614 96.7816 12.6614 156.838 GPRESSURE: 41530000 101.382 -321.897 326.05 -57.5666 37.3976 -136.046 156.406 -99.7761 111.763 PRESSAVG: 41530000 -6.08855 58.8973 41.1658 58.8973 45.5149 -40.9661 41.1658 -40.9661 6.33374 GPRESSAVG: 41530000 -6.5334 56.745 39.9013 58.7888 44.5717 -40.0829 41.5703 -42.643 6.17199 TIMING: 41530000 CPU: 26353.3, 0.00929737/step Wall: 26353.3, 0.00929737/step, 21.8747 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41530000 1906.5078 10534.7110 6961.8685 91.8500 -81543.7842 760.4774 0.0000 0.0000 24236.9185 -37051.4512 308.0059 -61288.3697 -36883.3481 310.0770 57.5340 83.5141 350069.6231 15.2534 14.7368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41530000 PRESSURE: 41530500 -266.341 -49.8491 -150.367 -49.8491 -439.721 100.645 -150.367 100.645 -43.2547 GPRESSURE: 41530500 -150.417 45.1803 -16.1088 -103.025 -438.636 49.2658 -274.796 77.952 -100.468 PRESSAVG: 41530500 -6.16939 19.5695 24.0089 19.5695 27.8751 -15.5439 24.0089 -15.5439 4.79487 GPRESSAVG: 41530500 -6.38273 21.0849 23.0481 18.4966 28.4097 -13.6287 23.6949 -14.9168 2.92039 TIMING: 41530500 CPU: 26357.9, 0.00929861/step Wall: 26357.9, 0.00929861/step, 21.8763 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41530500 1909.0510 10393.4013 6900.1245 85.6890 -81762.5529 798.5885 0.0000 0.0000 24473.8918 -37201.8068 311.0174 -61675.6986 -37032.4976 309.8742 -249.7724 -229.8403 349514.8625 8.8335 8.3158 LDB: ============= START OF LOAD BALANCING ============== 26360.4 LDB: ============== END OF LOAD BALANCING =============== 26360.4 LDB: =============== DONE WITH MIGRATION ================ 26360.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26360.8 LDB: Largest compute 1084 load 0.044750 is 13.6% of average load 0.328829 LDB: Average compute 0.011232 is 3.4% of average load 0.328829 LDB: TIME 26360.8 LOAD: AVG 0.328829 MAX 0.353898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26360.8 LOAD: AVG 0.328829 MAX 0.353898 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26360.8 LOAD: AVG 0.328829 MAX 0.345551 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26360.8 LDB: =============== DONE WITH MIGRATION ================ 26360.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41531000 -251.65 79.7914 38.1236 79.7914 -162.792 -295.615 38.1236 -295.615 -731.219 GPRESSURE: 41531000 -282.485 110.479 -25.2357 253.086 -82.9354 -340.853 -11.0152 -206.16 -736.474 PRESSAVG: 41531000 -45.5996 10.7902 -39.0771 10.7902 65.0826 -16.4876 -39.0771 -16.4876 32.5178 GPRESSAVG: 41531000 -46.5494 11.8595 -39.8209 10.789 63.0749 -17.6164 -37.5391 -16.1195 32.7385 TIMING: 41531000 CPU: 26362.6, 0.00930166/step Wall: 26362.6, 0.00930166/step, 21.8822 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41531000 1936.1786 10349.1401 6922.0201 90.3256 -81439.5001 504.9944 0.0000 0.0000 24219.7414 -37417.0999 307.7876 -61636.8413 -37238.6576 308.6553 -381.8870 -367.2982 350713.7840 17.3336 16.4214 PRESSURE: 41531500 445.194 -108.01 -145.943 -108.01 527.204 227.963 -145.943 227.963 248.327 GPRESSURE: 41531500 369.218 -235.776 -198.896 23.6791 613.091 205.037 -41.6658 141.567 309.347 PRESSAVG: 41531500 -62.7183 31.9452 -48.8452 31.9452 20.1298 -57.7483 -48.8452 -57.7483 -2.15806 GPRESSAVG: 41531500 -62.5809 29.6108 -48.9839 31.6591 20.3374 -55.496 -48.9963 -55.3418 -0.823273 TIMING: 41531500 CPU: 26367.2, 0.00928589/step Wall: 26367.2, 0.00928589/step, 21.8438 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41531500 1887.6719 10491.0933 6858.5494 85.2863 -81534.2052 714.1014 0.0000 0.0000 24282.8497 -37214.6532 308.5896 -61497.5029 -37028.4886 308.5846 406.9084 430.5520 350334.4596 -14.9155 -14.3556 PRESSURE: 41532000 102.653 -40.7909 -160.894 -40.7909 -237.301 111.503 -160.894 111.503 135.723 GPRESSURE: 41532000 123.021 8.79218 -104.282 -5.18785 -268.315 44.2771 -206.238 24.1192 165.504 PRESSAVG: 41532000 6.85766 -2.96207 3.30399 -2.96207 -10.8658 -15.8849 3.30399 -15.8849 -0.0265035 GPRESSAVG: 41532000 5.88379 -3.19266 3.1255 -1.50856 -11.0474 -14.8002 4.52202 -14.8781 0.907582 TIMING: 41532000 CPU: 26371.9, 0.00934471/step Wall: 26371.9, 0.00934471/step, 21.9808 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41532000 1950.2567 10382.4457 6915.4152 78.7838 -81371.4209 662.9179 0.0000 0.0000 24620.0045 -36761.5971 312.8742 -61381.6016 -36587.3405 310.6569 0.3582 6.7368 351310.3768 -1.3449 -1.4187 LDB: ============= START OF LOAD BALANCING ============== 26375.3 LDB: ============== END OF LOAD BALANCING =============== 26375.3 LDB: =============== DONE WITH MIGRATION ================ 26375.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26375.7 LDB: Largest compute 1576 load 0.043617 is 13.3% of average load 0.327660 LDB: Average compute 0.011215 is 3.4% of average load 0.327660 LDB: TIME 26375.7 LOAD: AVG 0.32766 MAX 0.366822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26375.7 LOAD: AVG 0.32766 MAX 0.366822 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26375.7 LOAD: AVG 0.32766 MAX 0.345317 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26375.7 LDB: =============== DONE WITH MIGRATION ================ 26375.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41532500 149.527 -394.772 -184.946 -394.772 196.216 268.929 -184.946 268.929 34.5024 GPRESSURE: 41532500 119.568 -464.128 -143.015 -362.489 278.995 84.1753 -28.3223 112.885 75.1045 PRESSAVG: 41532500 44.7264 33.275 -53.8947 33.275 11.8277 48.716 -53.8947 48.716 28.7763 GPRESSAVG: 41532500 43.8211 36.9303 -55.8339 31.3881 13.0636 47.9517 -51.5382 49.9432 28.2831 TIMING: 41532500 CPU: 26376.6, 0.00937704/step Wall: 26376.6, 0.00937704/step, 22.0556 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41532500 1891.0629 10547.9482 6932.4929 84.6408 -81320.8303 665.0175 0.0000 0.0000 24428.6068 -36771.0612 310.4419 -61199.6680 -36603.0866 311.4706 126.7485 157.8890 351143.8088 28.4435 28.3893 PRESSURE: 41533000 -550.062 350.163 -35.4882 350.163 -808.817 -186.629 -35.4882 -186.629 -283.949 GPRESSURE: 41533000 -539.409 291.271 -155.876 266.183 -819.201 -207.938 175.618 -66.3164 -270.153 PRESSAVG: 41533000 59.7679 4.1113 -58.3849 4.1113 -62.2975 24.0041 -58.3849 24.0041 9.89285 GPRESSAVG: 41533000 60.6377 6.6925 -57.5597 5.0268 -61.223 23.7366 -58.333 25.3627 9.80069 TIMING: 41533000 CPU: 26381.2, 0.00929698/step Wall: 26381.2, 0.00929698/step, 21.866 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41533000 1960.2078 10479.2374 6968.3081 108.1797 -81579.6467 764.2912 0.0000 0.0000 24372.6358 -36926.7867 309.7306 -61299.4225 -36755.3181 311.1458 -547.6095 -542.9208 352188.9653 2.4544 3.0718 PRESSURE: 41533500 387.548 104.937 383.673 104.937 378.931 -16.778 383.673 -16.778 -219.818 GPRESSURE: 41533500 470.005 -52.7344 393.585 101.071 396.319 -196.99 391.407 55.5933 -220.547 PRESSAVG: 41533500 -39.4268 17.4511 16.5214 17.4511 -43.9082 -6.08532 16.5214 -6.08532 -3.7382 GPRESSAVG: 41533500 -39.4187 14.9272 16.6147 16.6816 -44.5609 -6.23802 14.2563 -7.55997 -3.05607 TIMING: 41533500 CPU: 26385.9, 0.00931866/step Wall: 26385.9, 0.00931866/step, 21.9157 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41533500 1945.6490 10421.3886 6950.0588 99.6618 -81766.1471 761.1057 0.0000 0.0000 24322.7371 -37265.5459 309.0965 -61588.2831 -37097.3377 309.3855 182.2204 215.2590 350471.9857 -29.0244 -29.0119 LDB: ============= START OF LOAD BALANCING ============== 26390.2 LDB: ============== END OF LOAD BALANCING =============== 26390.2 LDB: =============== DONE WITH MIGRATION ================ 26390.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26390.6 LDB: Largest compute 666 load 0.041391 is 12.6% of average load 0.328763 LDB: Average compute 0.011165 is 3.4% of average load 0.328763 LDB: TIME 26390.6 LOAD: AVG 0.328763 MAX 0.355884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26390.6 LOAD: AVG 0.328763 MAX 0.355884 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26390.6 LOAD: AVG 0.328763 MAX 0.346316 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26390.6 LDB: =============== DONE WITH MIGRATION ================ 26390.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41534000 -25.6348 284.03 -263.752 284.03 129.704 310.177 -263.752 310.177 319.649 GPRESSURE: 41534000 -33.2809 291.644 -286.829 396.427 279.482 149.362 -304.448 253.903 264.881 PRESSAVG: 41534000 23.1814 30.9314 -10.7438 30.9314 -19.8482 10.3661 -10.7438 10.3661 -11.6042 GPRESSAVG: 41534000 22.8865 32.2786 -10.782 29.6436 -20.2833 11.5832 -9.03462 9.22127 -12.3385 TIMING: 41534000 CPU: 26390.5, 0.00930107/step Wall: 26390.5, 0.00930107/step, 21.873 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41534000 1972.5051 10449.1872 6924.7567 86.8726 -81326.8917 685.9386 0.0000 0.0000 24295.8727 -36911.7589 308.7551 -61207.6315 -36743.4889 309.3746 141.2394 170.3607 351811.9881 -2.7570 -3.2451 PRESSURE: 41534500 26.8767 -111.338 352.075 -111.338 24.9507 210.115 352.075 210.115 7.25307 GPRESSURE: 41534500 167.892 103.461 436.626 -73.6554 -146.375 163.213 380.86 -55.7704 54.4929 PRESSAVG: 41534500 36.5876 20.1845 6.07594 20.1845 -27.3523 39.8558 6.07594 39.8558 3.39078 GPRESSAVG: 41534500 36.5502 19.0561 5.88654 18.0939 -27.5627 40.0277 4.97428 40.8911 3.78394 TIMING: 41534500 CPU: 26395.2, 0.00926766/step Wall: 26395.2, 0.00926766/step, 21.7932 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41534500 1880.7456 10374.0011 6876.9137 87.8912 -81221.6034 582.2511 0.0000 0.0000 24184.5182 -37235.2824 307.3400 -61419.8006 -37056.2434 310.4376 19.6935 25.3369 351866.1747 4.2087 4.2571 WRITING COORDINATES TO DCD FILE AT STEP 41535000 WRITING COORDINATES TO RESTART FILE AT STEP 41535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41535000 -313.183 334.817 -306.414 334.817 53.3591 -24.8298 -306.414 -24.8298 120.933 GPRESSURE: 41535000 -257.212 162.532 -316.015 329.488 27.2468 -98.7327 -302.938 7.99483 130.465 PRESSAVG: 41535000 12.096 48.1173 -21.9146 48.1173 -36.8226 -29.1559 -21.9146 -29.1559 -24.0214 GPRESSAVG: 41535000 12.1413 48.3706 -21.7477 47.8181 -35.7177 -31.4382 -22.4848 -30.2845 -24.055 TIMING: 41535000 CPU: 26399.8, 0.00930811/step Wall: 26399.8, 0.00930811/step, 21.887 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41535000 1832.6783 10497.5782 6897.0000 93.7530 -81356.8635 540.9466 0.0000 0.0000 24361.3946 -37133.5127 309.5878 -61494.9073 -36954.4975 309.5802 -46.2969 -33.1668 349900.2299 -16.2493 -15.8771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41535000 LDB: ============= START OF LOAD BALANCING ============== 26405.1 LDB: ============== END OF LOAD BALANCING =============== 26405.1 LDB: =============== DONE WITH MIGRATION ================ 26405.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26405.4 LDB: Largest compute 1184 load 0.040134 is 12.2% of average load 0.328096 LDB: Average compute 0.011213 is 3.4% of average load 0.328096 LDB: TIME 26405.4 LOAD: AVG 0.328096 MAX 0.361668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26405.4 LOAD: AVG 0.328096 MAX 0.361668 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26405.4 LOAD: AVG 0.328096 MAX 0.344966 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26405.4 LDB: =============== DONE WITH MIGRATION ================ 26405.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41535500 238.708 -215.686 -172.743 -215.686 453.342 -94.2535 -172.743 -94.2535 141.791 GPRESSURE: 41535500 159.078 -29.1039 -152.087 -219.185 579.284 -132.566 -59.8414 55.9312 200.436 PRESSAVG: 41535500 43.0582 6.24716 7.02211 6.24716 -48.0006 -6.92272 7.02211 -6.92272 3.15882 GPRESSAVG: 41535500 42.9818 6.44297 9.4517 6.92202 -46.7014 -6.02179 6.67976 -8.7044 2.10151 TIMING: 41535500 CPU: 26404.4, 0.0092419/step Wall: 26404.4, 0.0092419/step, 21.73 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41535500 1868.5032 10526.4923 6797.0409 94.4694 -81577.6792 622.3464 0.0000 0.0000 24523.1615 -37145.6656 311.6435 -61668.8271 -36963.5262 309.3412 277.9468 312.9330 350516.2043 -0.5945 -0.5394 PRESSURE: 41536000 102.969 18.7177 -66.4214 18.7177 119.334 -107.797 -66.4214 -107.797 -200.9 GPRESSURE: 41536000 -24.4954 232.389 -103.122 -54.1113 162.748 -93.8562 41.9925 -81.9095 -101.714 PRESSAVG: 41536000 9.21056 -18.369 5.00199 -18.369 -17.7043 -3.32023 5.00199 -3.32023 45.5878 GPRESSAVG: 41536000 8.85295 -20.0733 3.00781 -19.083 -19.9899 -0.602393 5.82701 -2.42823 44.6044 TIMING: 41536000 CPU: 26409.1, 0.00921638/step Wall: 26409.1, 0.00921638/step, 21.6687 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41536000 1932.0356 10357.6574 6933.1568 91.9822 -81473.5416 712.0507 0.0000 0.0000 24445.0505 -37001.6084 310.6509 -61446.6589 -36822.3658 310.5371 7.1340 12.1795 352203.2030 12.3647 11.1558 PRESSURE: 41536500 -505.023 -49.6791 -17.423 -49.6791 144.233 91.5079 -17.423 91.5079 -182.554 GPRESSURE: 41536500 -582.417 -60.2288 -163.496 -92.8853 345.063 -6.25581 38.0215 220.664 -216.626 PRESSAVG: 41536500 -11.2287 -52.55 -9.77744 -52.55 50.7314 23.0324 -9.77744 23.0324 8.6074 GPRESSAVG: 41536500 -8.51706 -52.8634 -11.0333 -54.3 51.7214 25.4653 -10.0079 22.9474 8.41341 TIMING: 41536500 CPU: 26413.7, 0.00929645/step Wall: 26413.7, 0.00929645/step, 21.8557 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41536500 1913.6943 10617.0185 6887.5236 89.2998 -81204.3044 631.5823 0.0000 0.0000 24386.9365 -36678.2494 309.9124 -61065.1859 -36507.6600 310.4011 -181.1146 -151.3264 352389.4957 16.0367 17.2059 LDB: ============= START OF LOAD BALANCING ============== 26419.9 LDB: ============== END OF LOAD BALANCING =============== 26419.9 LDB: =============== DONE WITH MIGRATION ================ 26419.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26420.2 LDB: Largest compute 3084 load 0.042554 is 12.9% of average load 0.328825 LDB: Average compute 0.011207 is 3.4% of average load 0.328825 LDB: TIME 26420.2 LOAD: AVG 0.328825 MAX 0.360115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26420.2 LOAD: AVG 0.328825 MAX 0.360115 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26420.2 LOAD: AVG 0.328825 MAX 0.346671 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26420.2 LDB: =============== DONE WITH MIGRATION ================ 26420.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41537000 61.3147 -88.7098 248.975 -88.7098 233.902 77.0572 248.975 77.0572 183.387 GPRESSURE: 41537000 -9.91803 115.932 139.949 -147.092 339.31 223.952 379.551 46.0488 139.989 PRESSAVG: 41537000 -13.1867 1.67743 8.78859 1.67743 -15.814 48.2705 8.78859 48.2705 1.59603 GPRESSAVG: 41537000 -12.9067 2.91308 7.41899 3.06695 -14.4195 48.9461 7.21957 49.5455 1.53572 TIMING: 41537000 CPU: 26418.3, 0.00925767/step Wall: 26418.3, 0.00925767/step, 21.7632 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41537000 1903.6259 10467.7118 6929.1089 82.4584 -81534.4731 846.4928 0.0000 0.0000 24474.5697 -36830.5055 311.0260 -61305.0752 -36645.9278 310.9463 159.5345 156.4604 350910.8231 -9.1349 -8.5968 PRESSURE: 41537500 -142.995 -278.89 -56.5186 -278.89 -350.387 220.305 -56.5186 220.305 -9.82049 GPRESSURE: 41537500 -105.974 -168.734 -214.864 -470.03 -183.816 123.726 -17.9998 129.93 -129.505 PRESSAVG: 41537500 70.9504 -20.9952 2.59741 -20.9952 -61.6485 8.00332 2.59741 8.00332 12.0237 GPRESSAVG: 41537500 70.3584 -21.12 3.62843 -22.1166 -61.2517 9.55425 0.675633 6.40406 12.4071 TIMING: 41537500 CPU: 26423, 0.00926059/step Wall: 26423, 0.00926059/step, 21.7688 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41537500 1904.8289 10520.7111 6885.8314 98.2300 -81211.4322 567.8571 0.0000 0.0000 24535.5920 -36698.3817 311.8015 -61233.9737 -36524.0623 311.3376 -167.7340 -139.7651 350789.0493 7.1085 7.1713 PRESSURE: 41538000 265.749 205.569 298.848 205.569 -354.563 -35.4388 298.848 -35.4388 -567.311 GPRESSURE: 41538000 81.5192 282.276 229.858 264.586 -187.888 34.8294 149.36 98.6665 -492.382 PRESSAVG: 41538000 66.6279 4.89723 -6.63186 4.89723 -66.3825 41.9629 -6.63186 41.9629 -0.110639 GPRESSAVG: 41538000 66.9695 4.74019 -5.54132 7.9491 -66.4076 41.3813 -7.86794 42.8445 -0.589175 TIMING: 41538000 CPU: 26427.6, 0.00923326/step Wall: 26427.6, 0.00923326/step, 21.7033 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41538000 1933.4520 10514.8883 6940.4903 98.4743 -81505.3294 785.8228 0.0000 0.0000 24439.4273 -36792.7743 310.5794 -61232.2016 -36615.8904 311.2515 -218.7082 -199.5835 351053.8047 0.0449 -0.0091 PRESSURE: 41538500 43.7831 174.287 -119.215 174.287 -49.9402 148.9 -119.215 148.9 -208.177 GPRESSURE: 41538500 -127.675 107.337 -177.337 147.113 -55.882 211.571 -143.155 202.488 -15.5839 PRESSAVG: 41538500 40.9642 75.1226 12.039 75.1226 -19.1563 68.8873 12.039 68.8873 -5.37023 GPRESSAVG: 41538500 42.9035 74.8935 10.4168 71.9574 -18.8003 68.2174 12.0279 67.6941 -5.3552 TIMING: 41538500 CPU: 26432.2, 0.00927226/step Wall: 26432.2, 0.00927226/step, 21.7937 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41538500 1911.7990 10404.1404 6898.6973 107.2577 -81270.7298 505.7285 0.0000 0.0000 24369.8742 -37073.2327 309.6955 -61443.1069 -36891.4897 310.8664 -71.4448 -66.3801 350998.9101 5.4792 6.2493 LDB: ============= START OF LOAD BALANCING ============== 26434.7 LDB: ============== END OF LOAD BALANCING =============== 26434.7 LDB: =============== DONE WITH MIGRATION ================ 26434.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26435.1 LDB: Largest compute 1184 load 0.045553 is 13.9% of average load 0.328634 LDB: Average compute 0.011254 is 3.4% of average load 0.328634 LDB: TIME 26435.1 LOAD: AVG 0.328634 MAX 0.361821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26435.1 LOAD: AVG 0.328634 MAX 0.361821 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26435.1 LOAD: AVG 0.328634 MAX 0.346472 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26435.1 LDB: =============== DONE WITH MIGRATION ================ 26435.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41539000 -500.043 89.4676 -318.872 89.4676 -650.425 86.5544 -318.872 86.5544 -639.658 GPRESSURE: 41539000 -440.935 125.126 -270.834 -47.1732 -794.243 168.787 -239.708 30.6638 -514.689 PRESSAVG: 41539000 27.4439 51.7897 31.0143 51.7897 -45.1237 67.0059 31.0143 67.0059 19.6154 GPRESSAVG: 41539000 26.0446 50.2788 30.4651 53.3554 -47.4785 67.1476 28.9421 68.2973 19.9256 TIMING: 41539000 CPU: 26436.8, 0.00926303/step Wall: 26436.8, 0.00926303/step, 21.7707 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41539000 1980.6719 10431.8698 6880.3419 92.5067 -81457.2370 611.4236 0.0000 0.0000 24342.6898 -37117.7333 309.3501 -61460.4231 -36938.3272 309.6340 -596.7090 -583.2891 351394.7520 0.6452 -0.5027 PRESSURE: 41539500 -70.4808 8.09348 -34.1486 8.09348 -628.186 99.1001 -34.1486 99.1001 -200.415 GPRESSURE: 41539500 -88.4179 151.551 130.86 74.1455 -436.634 222.215 -174.588 237.227 -345.957 PRESSAVG: 41539500 50.4173 -12.4989 20.8924 -12.4989 -32.9209 -26.5142 20.8924 -26.5142 -6.49004 GPRESSAVG: 41539500 52.5027 -10.7554 23.177 -13.3557 -33.6323 -26.1468 21.1741 -27.2052 -7.2136 TIMING: 41539500 CPU: 26441.5, 0.00921346/step Wall: 26441.5, 0.00921346/step, 21.6529 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41539500 1910.0987 10415.2762 6928.6797 87.2775 -81419.4563 568.0616 0.0000 0.0000 24340.2158 -37169.8468 309.3186 -61510.0626 -36991.1649 309.9514 -299.6940 -290.3362 352471.9187 3.6688 3.8856 WRITING COORDINATES TO DCD FILE AT STEP 41540000 WRITING COORDINATES TO RESTART FILE AT STEP 41540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41540000 -1276.41 -34.4693 -23.242 -34.4693 -219.716 38.709 -23.242 38.709 -158.027 GPRESSURE: 41540000 -1147.96 49.1972 -141.431 -94.7283 -175.149 53.4977 -43.5461 -125.516 -230.269 PRESSAVG: 41540000 28.2407 43.1062 22.887 43.1062 -3.7902 -27.3804 22.887 -27.3804 -16.1531 GPRESSAVG: 41540000 26.8636 44.6362 20.3448 42.4032 -4.14102 -27.1705 22.835 -29.3947 -15.179 TIMING: 41540000 CPU: 26446.1, 0.00925107/step Wall: 26446.1, 0.00925107/step, 21.74 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41540000 1975.0692 10460.8649 6912.6510 91.0644 -81168.5027 565.6290 0.0000 0.0000 24318.8265 -36844.3978 309.0468 -61163.2243 -36670.9256 309.9776 -551.3830 -517.7935 352624.9868 2.7658 2.5145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41540000 LDB: ============= START OF LOAD BALANCING ============== 26449.5 LDB: ============== END OF LOAD BALANCING =============== 26449.5 LDB: =============== DONE WITH MIGRATION ================ 26449.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26449.8 LDB: Largest compute 1084 load 0.039708 is 12.1% of average load 0.328148 LDB: Average compute 0.011190 is 3.4% of average load 0.328148 LDB: TIME 26449.8 LOAD: AVG 0.328148 MAX 0.351648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26449.8 LOAD: AVG 0.328148 MAX 0.351648 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26449.8 LOAD: AVG 0.328148 MAX 0.345949 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26449.8 LDB: =============== DONE WITH MIGRATION ================ 26449.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41540500 455.758 94.8693 -68.4956 94.8693 442.251 -203.653 -68.4956 -203.653 69.9989 GPRESSURE: 41540500 433.587 54.3345 -171.12 131.991 473.921 -124.017 44.5267 -187.337 56.336 PRESSAVG: 41540500 -5.08943 1.58531 18.7365 1.58531 0.323216 14.8883 18.7365 14.8883 -2.60336 GPRESSAVG: 41540500 -6.00099 1.57315 18.8257 4.54187 2.26599 13.8222 20.5545 13.0733 -1.57378 TIMING: 41540500 CPU: 26450.7, 0.00930103/step Wall: 26450.7, 0.00930103/step, 21.8561 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41540500 1855.5965 10438.9492 6924.4809 89.1935 -81311.0852 886.3413 0.0000 0.0000 24549.5428 -36566.9810 311.9788 -61116.5238 -36393.0384 312.3731 322.6694 321.2811 350738.2322 -2.4565 -1.7696 PRESSURE: 41541000 -122.218 -81.3653 -11.6612 -81.3653 -317.801 504.317 -11.6612 504.317 -387.235 GPRESSURE: 41541000 -176.752 -208.107 35.2543 94.2288 -215.899 350.909 -165.01 526.771 -281.49 PRESSAVG: 41541000 -2.8548 38.8387 29.6697 38.8387 -24.5757 29.8594 29.6697 29.8594 38.2667 GPRESSAVG: 41541000 -1.76176 38.2175 30.1283 39.0077 -24.8605 27.9033 26.3924 33.2867 38.5714 TIMING: 41541000 CPU: 26455.3, 0.00924528/step Wall: 26455.3, 0.00924528/step, 21.7238 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41541000 1873.0594 10675.4092 6851.5236 91.0107 -81309.9385 576.9380 0.0000 0.0000 24376.3496 -36865.6480 309.7778 -61241.9976 -36692.1232 311.2458 -275.7513 -224.7137 351801.8582 3.6121 3.9831 PRESSURE: 41541500 -11.674 116.116 -208.085 116.116 -58.6622 -20.2252 -208.085 -20.2252 -56.8844 GPRESSURE: 41541500 -77.6928 105.582 -301.264 320.316 -31.6449 -91.3187 32.6676 28.7917 50.824 PRESSAVG: 41541500 12.8098 24.8447 -3.72904 24.8447 0.328229 -48.3292 -3.72904 -48.3292 11.3708 GPRESSAVG: 41541500 11.3572 26.2956 -3.74749 24.13 -0.308583 -47.1442 -2.78782 -47.6429 11.549 TIMING: 41541500 CPU: 26460, 0.00922646/step Wall: 26460, 0.00922646/step, 21.6783 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41541500 1876.8951 10308.6729 6915.6485 89.2539 -81309.7804 712.9545 0.0000 0.0000 24668.8350 -36737.5205 313.4948 -61406.3555 -36556.9347 310.9484 -42.4069 -19.5046 352039.4893 8.1696 7.5325 LDB: ============= START OF LOAD BALANCING ============== 26464.3 LDB: ============== END OF LOAD BALANCING =============== 26464.3 LDB: =============== DONE WITH MIGRATION ================ 26464.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26464.6 LDB: Largest compute 3020 load 0.043187 is 13.2% of average load 0.327150 LDB: Average compute 0.011172 is 3.4% of average load 0.327150 LDB: TIME 26464.6 LOAD: AVG 0.32715 MAX 0.352742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26464.6 LOAD: AVG 0.32715 MAX 0.352742 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26464.6 LOAD: AVG 0.32715 MAX 0.344656 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26464.6 LDB: =============== DONE WITH MIGRATION ================ 26464.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41542000 147.579 176.941 -117.926 176.941 -22.7574 89.6245 -117.926 89.6245 729.142 GPRESSURE: 41542000 196.187 25.934 -116.068 -36.8441 142.46 172.342 -25.2465 107.526 552.797 PRESSAVG: 41542000 35.8185 48.1195 -39.8378 48.1195 -22.9537 -54.9233 -39.8378 -54.9233 2.57486 GPRESSAVG: 41542000 36.8814 48.1944 -39.3791 48.1428 -24.0878 -55.3803 -41.8681 -54.9071 2.00017 TIMING: 41542000 CPU: 26464.6, 0.00922992/step Wall: 26464.6, 0.00922992/step, 21.6852 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41542000 1899.4908 10395.7731 6907.5992 91.6222 -80993.2008 415.4090 0.0000 0.0000 24647.8677 -36635.4388 313.2283 -61283.3065 -36443.0256 312.1576 284.6544 297.1479 351214.4006 5.1466 4.9313 PRESSURE: 41542500 367.144 -38.6036 44.8083 -38.6036 -357.271 -1.93689 44.8083 -1.93689 -63.6013 GPRESSURE: 41542500 363.364 -358.538 72.2474 -339.018 -312.084 -70.3685 57.9178 226.092 -21.2064 PRESSAVG: 41542500 -37.3067 -4.31064 -49.9837 -4.31064 -6.67558 -1.85767 -49.9837 -1.85767 14.9926 GPRESSAVG: 41542500 -38.3772 -2.17989 -49.5234 -4.99516 -6.95666 -1.48107 -47.6638 -0.576786 14.6117 TIMING: 41542500 CPU: 26469.2, 0.00926566/step Wall: 26469.2, 0.00926566/step, 21.7679 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41542500 1921.5575 10541.1156 6840.9388 82.7841 -81165.4425 440.8411 0.0000 0.0000 24607.9581 -36730.2473 312.7211 -61338.2054 -36552.9799 312.8144 -17.9094 10.0248 351382.2317 -9.6632 -10.2407 PRESSURE: 41543000 77.2892 165.481 13.4523 165.481 639.517 -325.881 13.4523 -325.881 162.776 GPRESSURE: 41543000 86.3 175.866 -3.08453 187.681 636.568 -418.098 48.7085 -469.301 227.705 PRESSAVG: 41543000 2.15777 -1.45579 -13.0357 -1.45579 -10.7478 22.1393 -13.0357 22.1393 19.7358 GPRESSAVG: 41543000 1.74521 -0.858989 -13.9971 -0.180127 -11.9972 20.4796 -14.998 19.3527 20.7406 TIMING: 41543000 CPU: 26473.9, 0.00932705/step Wall: 26473.9, 0.00932705/step, 21.9108 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41543000 1876.9325 10368.4778 6903.3500 94.1630 -81420.1308 671.9235 0.0000 0.0000 24192.8998 -37312.3842 307.4465 -61505.2840 -37131.0435 310.4311 293.1940 316.8575 351063.0611 3.7153 3.4962 LDB: ============= START OF LOAD BALANCING ============== 26479.2 LDB: ============== END OF LOAD BALANCING =============== 26479.2 LDB: =============== DONE WITH MIGRATION ================ 26479.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26479.5 LDB: Largest compute 1184 load 0.043631 is 13.3% of average load 0.326838 LDB: Average compute 0.011167 is 3.4% of average load 0.326838 LDB: TIME 26479.5 LOAD: AVG 0.326838 MAX 0.354866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26479.6 LOAD: AVG 0.326838 MAX 0.354866 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26479.6 LOAD: AVG 0.326838 MAX 0.344567 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26479.6 LDB: =============== DONE WITH MIGRATION ================ 26479.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41543500 665.803 26.3351 -4.76848 26.3351 109.068 -96.2887 -4.76848 -96.2887 335.582 GPRESSURE: 41543500 589.637 -126.398 42.7778 -30.2063 381.241 -75.1951 -146.214 7.77349 259.945 PRESSAVG: 41543500 -37.0684 -34.3819 20.4541 -34.3819 11.1463 7.74429 20.4541 7.74429 17.876 GPRESSAVG: 41543500 -37.8188 -33.191 21.6206 -32.6829 10.5511 8.36116 21.6416 7.21057 17.4518 TIMING: 41543500 CPU: 26478.6, 0.00941113/step Wall: 26478.6, 0.00941113/step, 22.107 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41543500 1917.9981 10410.7488 6984.9319 77.3540 -81663.2546 700.5901 0.0000 0.0000 24318.2592 -37253.3725 309.0396 -61571.6317 -37082.1867 308.9610 370.1512 410.2744 350510.4164 -2.6821 -3.2720 PRESSURE: 41544000 80.4665 -1.88102 379.013 -1.88102 -89.3252 16.6257 379.013 16.6257 -221.733 GPRESSURE: 41544000 -46.7914 -60.7648 334.321 -4.98704 60.0775 41.4075 488.948 0.657304 -161.39 PRESSAVG: 41544000 54.6371 8.34535 70.8274 8.34535 62.0895 18.9864 70.8274 18.9864 26.6514 GPRESSAVG: 41544000 55.5744 7.80919 71.7389 7.69738 62.0325 19.9108 71.9433 17.1007 27.3336 TIMING: 41544000 CPU: 26483.2, 0.00928606/step Wall: 26483.2, 0.00928606/step, 21.8119 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41544000 1917.9553 10396.5188 6878.8799 84.6906 -81862.8466 793.5815 0.0000 0.0000 24504.1223 -37287.0981 311.4016 -61791.2204 -37103.0390 309.8098 -76.8639 -49.3679 349492.6084 47.7927 48.3135 PRESSURE: 41544500 1.56277 -470.849 -170.682 -470.849 83.7105 160.301 -170.682 160.301 254.731 GPRESSURE: 41544500 29.3152 -589.911 -151.737 -458.654 136.518 43.002 -9.86387 165.811 204.33 PRESSAVG: 41544500 -13.0217 -56.7801 29.1911 -56.7801 -1.45414 40.2861 29.1911 40.2861 14.8286 GPRESSAVG: 41544500 -12.0377 -57.7243 29.8945 -55.469 -3.61241 40.6794 28.444 38.4236 13.5511 TIMING: 41544500 CPU: 26487.9, 0.00929544/step Wall: 26487.9, 0.00929544/step, 21.8327 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41544500 1913.1745 10347.6366 6895.0591 84.4871 -81528.6386 813.3070 0.0000 0.0000 24199.1668 -37275.8075 307.5262 -61474.9744 -37098.5478 309.4493 113.3346 123.3876 350304.6318 0.1176 -0.6997 LDB: ============= START OF LOAD BALANCING ============== 26494 LDB: ============== END OF LOAD BALANCING =============== 26494 LDB: =============== DONE WITH MIGRATION ================ 26494 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26494.4 LDB: Largest compute 1184 load 0.045939 is 14.0% of average load 0.328303 LDB: Average compute 0.011205 is 3.4% of average load 0.328303 LDB: TIME 26494.4 LOAD: AVG 0.328303 MAX 0.358252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26494.4 LOAD: AVG 0.328303 MAX 0.358252 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26494.4 LOAD: AVG 0.328303 MAX 0.345967 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26494.4 LDB: =============== DONE WITH MIGRATION ================ 26494.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41545000 WRITING COORDINATES TO RESTART FILE AT STEP 41545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41545000 -24.8291 140.696 266.599 140.696 -52.7168 -108.74 266.599 -108.74 -585.303 GPRESSURE: 41545000 -119.584 197.927 278.599 89.0655 202.778 -10.2125 178.634 -171.638 -649.161 PRESSAVG: 41545000 -81.3933 -13.4932 12.8314 -13.4932 3.23082 75.8562 12.8314 75.8562 -15.4109 GPRESSAVG: 41545000 -82.6097 -9.69723 13.0654 -12.5529 4.28511 76.9361 12.1396 76.2543 -16.1146 TIMING: 41545000 CPU: 26492.5, 0.00934584/step Wall: 26492.5, 0.00934584/step, 21.9497 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41545000 1935.8102 10487.9696 6884.1822 90.2125 -81392.3991 517.5884 0.0000 0.0000 24409.0531 -37067.5830 310.1934 -61476.6362 -36888.3671 309.7874 -220.9498 -188.6559 351133.8597 -31.1911 -31.4797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41545000 PRESSURE: 41545500 -642.392 687.635 -231.81 687.635 -85.7511 -297.616 -231.81 -297.616 202.559 GPRESSURE: 41545500 -540.994 512.134 -172.905 599.067 -126.702 -190.162 -288.517 -485.886 293.059 PRESSAVG: 41545500 51.8643 26.3935 -17.4284 26.3935 -45.8417 19.9037 -17.4284 19.9037 6.2328 GPRESSAVG: 41545500 51.8881 26.9562 -18.1647 27.1059 -46.1328 18.647 -16.2842 19.1446 6.67886 TIMING: 41545500 CPU: 26497.2, 0.00923329/step Wall: 26497.2, 0.00923329/step, 21.6841 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41545500 1881.1960 10311.7834 6908.7838 93.2923 -81432.0209 552.9824 0.0000 0.0000 24458.8303 -37225.1527 310.8260 -61683.9829 -37048.1334 310.5858 -175.1949 -124.8788 350891.9479 4.0851 4.1447 PRESSURE: 41546000 14.2704 84.6922 -99.7448 84.6922 -222.27 -68.3908 -99.7448 -68.3908 -279.446 GPRESSURE: 41546000 37.1756 0.523825 -54.9136 101.042 -214.754 -14.6758 -4.072 -261.143 -265.853 PRESSAVG: 41546000 16.8521 3.56969 -17.0939 3.56969 -67.1482 -6.93825 -17.0939 -6.93825 -12.0447 GPRESSAVG: 41546000 15.853 2.60514 -17.7735 2.18373 -66.1611 -6.21005 -16.3786 -6.35369 -10.425 TIMING: 41546000 CPU: 26501.8, 0.00928241/step Wall: 26501.8, 0.00928241/step, 21.7982 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41546000 1941.6576 10385.2640 6865.9170 85.3988 -81325.2482 605.9500 0.0000 0.0000 24193.5457 -37247.5152 307.4547 -61441.0609 -37069.3779 309.4153 -162.4821 -147.8107 351802.0805 -20.7803 -20.2444 PRESSURE: 41546500 -80.7947 91.8571 -156.769 91.8571 20.9223 132.305 -156.769 132.305 307.49 GPRESSURE: 41546500 49.1932 319.677 -158.407 206.954 37.3052 100.965 -201.254 220.89 237.828 PRESSAVG: 41546500 10.107 41.6727 21.9368 41.6727 -21.2676 -32.6962 21.9368 -32.6962 -1.34859 GPRESSAVG: 41546500 10.0365 42.9642 20.8722 40.9565 -23.079 -34.2754 23.1112 -29.068 -1.8259 TIMING: 41546500 CPU: 26506.4, 0.00929455/step Wall: 26506.4, 0.00929455/step, 21.8254 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41546500 1887.0838 10434.7478 6910.2425 80.0331 -81734.8955 793.8109 0.0000 0.0000 24228.3080 -37400.6693 307.8965 -61628.9773 -37220.9668 309.6196 82.5392 108.1089 351589.6201 -4.1697 -4.9561 LDB: ============= START OF LOAD BALANCING ============== 26508.9 LDB: ============== END OF LOAD BALANCING =============== 26508.9 LDB: =============== DONE WITH MIGRATION ================ 26508.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26509.3 LDB: Largest compute 1184 load 0.043232 is 13.2% of average load 0.327262 LDB: Average compute 0.011187 is 3.4% of average load 0.327262 LDB: TIME 26509.3 LOAD: AVG 0.327262 MAX 0.349264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26509.3 LOAD: AVG 0.327262 MAX 0.349264 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26509.3 LOAD: AVG 0.327262 MAX 0.344541 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26509.3 LDB: =============== DONE WITH MIGRATION ================ 26509.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41547000 270.124 430.41 229.945 430.41 84.625 -10.1475 229.945 -10.1475 -620.197 GPRESSURE: 41547000 404.69 310.601 110.253 366.372 113.424 -74.4317 230.285 -154.852 -703.756 PRESSAVG: 41547000 -26.9301 80.4052 -34.0434 80.4052 17.486 -2.63882 -34.0434 -2.63881 -2.30037 GPRESSAVG: 41547000 -25.5982 80.1911 -33.2595 81.9075 16.1962 -3.22797 -34.2634 -5.30405 -0.440273 TIMING: 41547000 CPU: 26511.1, 0.00929477/step Wall: 26511.1, 0.00929478/step, 21.8247 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41547000 1872.3028 10286.1999 6904.0421 83.7601 -81342.5291 432.4317 0.0000 0.0000 24490.0433 -37273.7492 311.2227 -61763.7925 -37102.6446 309.5739 -88.4826 -61.8808 350309.8093 -3.9148 -3.2808 PRESSURE: 41547500 -43.2211 105.417 129.868 105.417 148.646 74.0025 129.868 74.0025 -317.673 GPRESSURE: 41547500 -48.9254 -124.249 80.8831 7.40148 199.016 65.2251 104.752 241.672 -316.877 PRESSAVG: 41547500 59.9355 -30.8313 11.2339 -30.8313 -27.8788 -1.97907 11.2339 -1.97907 -15.2154 GPRESSAVG: 41547500 58.6108 -31.9932 10.8554 -29.0501 -26.7777 -0.178863 11.5347 -2.25056 -16.2006 TIMING: 41547500 CPU: 26515.7, 0.00927506/step Wall: 26515.7, 0.00927505/step, 21.7771 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41547500 1893.1581 10481.1126 6875.1032 95.0294 -81678.1031 787.3784 0.0000 0.0000 24400.6744 -37145.6470 310.0869 -61546.3214 -36976.8300 309.1804 -70.7492 -55.5957 349892.8650 5.6138 5.2108 PRESSURE: 41548000 793.389 93.2454 15.8533 93.2454 625.993 138.34 15.8533 138.34 301.006 GPRESSURE: 41548000 816.229 167.813 -156.018 143.59 595.178 72.2725 88.1303 231.399 366.483 PRESSAVG: 41548000 29.1189 10.0041 -47.0489 10.0041 -1.66643 -12.4195 -47.0489 -12.4195 -7.02435 GPRESSAVG: 41548000 28.0894 11.8616 -45.881 9.78689 -1.39661 -13.0253 -46.6488 -11.6697 -9.18426 TIMING: 41548000 CPU: 26520.4, 0.00931633/step Wall: 26520.4, 0.00931633/step, 21.8727 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41548000 1883.5662 10506.3415 6938.5439 95.5593 -81294.6275 686.0777 0.0000 0.0000 24186.6201 -36997.9189 307.3667 -61184.5390 -36835.2485 309.7208 573.4625 592.6303 349997.0278 6.8094 5.8362 LDB: ============= START OF LOAD BALANCING ============== 26523.8 LDB: ============== END OF LOAD BALANCING =============== 26523.8 LDB: =============== DONE WITH MIGRATION ================ 26523.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26524.1 LDB: Largest compute 1316 load 0.041142 is 12.6% of average load 0.327279 LDB: Average compute 0.011213 is 3.4% of average load 0.327279 LDB: TIME 26524.2 LOAD: AVG 0.327279 MAX 0.352088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26524.2 LOAD: AVG 0.327279 MAX 0.352088 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26524.2 LOAD: AVG 0.327279 MAX 0.343811 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26524.2 LDB: =============== DONE WITH MIGRATION ================ 26524.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41548500 15.553 153.775 -183.075 153.775 -1.02867 -13.8476 -183.075 -13.8476 414.867 GPRESSURE: 41548500 94.9009 84.8354 -58.0522 95.095 24.7874 101.346 -355.958 -152.514 377.695 PRESSAVG: 41548500 -4.59345 -26.0711 -50.4723 -26.0711 41.8207 56.0128 -50.4723 56.0128 16.0471 GPRESSAVG: 41548500 -3.52859 -22.7144 -50.1716 -24.7333 41.3839 57.3847 -52.4231 55.3869 17.1006 TIMING: 41548500 CPU: 26525, 0.00921708/step Wall: 26525, 0.00921708/step, 21.6384 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41548500 1906.3410 10370.1487 6912.1123 96.1073 -81291.4958 650.9478 0.0000 0.0000 24359.0212 -36996.8175 309.5576 -61355.8386 -36823.7858 310.1340 143.1305 165.7944 351297.8988 17.7581 18.3186 PRESSURE: 41549000 90.1292 -453.61 22.5209 -453.61 -38.826 -340.881 22.5209 -340.881 -446.586 GPRESSURE: 41549000 39.9935 -452.329 -116.301 -386.155 44.3989 -394.465 -85.9105 -128.467 -439.951 PRESSAVG: 41549000 107.066 -31.7611 39.3568 -31.7611 -35.8324 -4.17932 39.3568 -4.17932 6.75378 GPRESSAVG: 41549000 109.128 -32.9916 39.3128 -30.3586 -37.1138 -4.03795 39.8902 -5.88691 7.60463 TIMING: 41549000 CPU: 26529.6, 0.00928626/step Wall: 26529.6, 0.00928626/step, 21.7995 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41549000 1857.0427 10497.8760 6852.9332 90.3908 -81421.3779 444.6899 0.0000 0.0000 24327.2464 -37351.1989 309.1538 -61678.4453 -37185.9733 310.0951 -131.7609 -118.5194 350147.9028 25.9956 26.5398 PRESSURE: 41549500 141.005 115.992 -7.17901 115.992 -602.112 81.0122 -7.17901 81.0122 321.86 GPRESSURE: 41549500 71.381 -13.1508 -2.52498 53.6169 -429.202 24.8711 5.85305 174.481 290.827 PRESSAVG: 41549500 64.9315 -55.0022 19.6977 -55.0022 -38.8163 14.7916 19.6977 14.7916 -8.8923 GPRESSAVG: 41549500 66.199 -56.3305 18.0645 -54.143 -39.2677 13.1659 20.1667 15.0963 -7.9976 TIMING: 41549500 CPU: 26534.3, 0.00926988/step Wall: 26534.3, 0.00926989/step, 21.7598 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41549500 1873.6480 10381.1108 6901.4628 84.0872 -81296.2878 525.3300 0.0000 0.0000 24265.5989 -37265.0500 308.3704 -61530.6489 -37093.4670 308.6190 -46.4157 -22.3314 349843.7018 5.7410 6.3112 LDB: ============= START OF LOAD BALANCING ============== 26538.6 LDB: ============== END OF LOAD BALANCING =============== 26538.6 LDB: =============== DONE WITH MIGRATION ================ 26538.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26539 LDB: Largest compute 1536 load 0.041589 is 12.7% of average load 0.328359 LDB: Average compute 0.011220 is 3.4% of average load 0.328359 LDB: TIME 26539 LOAD: AVG 0.328359 MAX 0.349013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26539 LOAD: AVG 0.328359 MAX 0.349013 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26539 LOAD: AVG 0.328359 MAX 0.346065 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26539 LDB: =============== DONE WITH MIGRATION ================ 26539 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41550000 WRITING COORDINATES TO RESTART FILE AT STEP 41550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41550000 241.147 -69.2487 20.1303 -69.2487 42.7988 -224.181 20.1303 -224.181 -105.872 GPRESSURE: 41550000 286.249 -193.206 98.9355 20.4783 38.6187 -272.688 -8.73155 -107.438 -68.0046 PRESSAVG: 41550000 84.3474 -26.5372 22.917 -26.5372 -38.8235 29.1879 22.917 29.1879 -10.5495 GPRESSAVG: 41550000 84.7791 -26.0537 23.401 -23.6745 -38.2516 30.4714 24.09 31.0515 -10.4404 TIMING: 41550000 CPU: 26538.9, 0.00928501/step Wall: 26538.9, 0.00928501/step, 21.794 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41550000 1892.7468 10388.6032 6884.9394 85.4058 -81684.7714 702.8941 0.0000 0.0000 24617.0836 -37113.0986 312.8371 -61730.1822 -36929.2270 309.1993 59.3580 85.6210 349186.3756 11.6581 12.0290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41550000 PRESSURE: 41550500 -151.391 283.412 -296.07 283.412 151.967 84.4725 -296.07 84.4725 44.8283 GPRESSURE: 41550500 -88.8349 323.019 -82.0078 288.358 202.04 20.0666 -391.358 17.7237 26.8746 PRESSAVG: 41550500 32.6337 -70.214 3.56526 -70.214 -56.5495 22.1093 3.56526 22.1093 26.436 GPRESSAVG: 41550500 33.0644 -68.6732 4.07206 -70.9688 -57.082 21.8733 4.96665 20.7872 26.2443 TIMING: 41550500 CPU: 26543.5, 0.00923743/step Wall: 26543.5, 0.00923743/step, 21.681 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41550500 1966.9652 10511.7023 6933.7258 94.4686 -81596.4865 610.0888 0.0000 0.0000 24340.5005 -37139.0353 309.3222 -61479.5358 -36965.1731 309.9850 15.1349 46.6934 350358.0272 0.8401 0.7422 PRESSURE: 41551000 -553.766 -161.521 40.2717 -161.521 52.8928 -99.1244 40.2717 -99.1244 -208.567 GPRESSURE: 41551000 -455.072 -108.667 -91.6535 -335.27 129.827 0.715044 -111.761 -139.771 -364.542 PRESSAVG: 41551000 35.8746 -22.9271 16.9112 -22.9271 -27.7103 10.4805 16.9112 10.4805 30.2325 GPRESSAVG: 41551000 35.1463 -23.9299 17.7854 -24.0669 -27.257 9.74968 17.255 11.8281 30.1597 TIMING: 41551000 CPU: 26548.2, 0.00931678/step Wall: 26548.2, 0.00931678/step, 21.866 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41551000 1908.8502 10517.9530 6879.7395 96.5106 -81543.2277 627.3071 0.0000 0.0000 24311.3912 -37201.4761 308.9523 -61512.8674 -37022.0186 309.5794 -236.4801 -229.9287 349941.2918 12.7989 12.6830 LDB: ============= START OF LOAD BALANCING ============== 26553.5 LDB: ============== END OF LOAD BALANCING =============== 26553.5 LDB: =============== DONE WITH MIGRATION ================ 26553.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26553.9 LDB: Largest compute 1184 load 0.041843 is 12.8% of average load 0.327631 LDB: Average compute 0.011272 is 3.4% of average load 0.327631 LDB: TIME 26553.9 LOAD: AVG 0.327631 MAX 0.36141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26553.9 LOAD: AVG 0.327631 MAX 0.36141 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26553.9 LOAD: AVG 0.327631 MAX 0.345306 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26553.9 LDB: =============== DONE WITH MIGRATION ================ 26553.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41551500 -248.966 207.795 34.2375 207.795 -227.294 -221.58 34.2375 -221.58 127.615 GPRESSURE: 41551500 -159.841 248.189 9.047 430.696 -279.655 -208.986 58.8667 -282.549 138.515 PRESSAVG: 41551500 21.1689 -16.1943 -24.2216 -16.1943 -4.14138 1.25404 -24.2216 1.25404 -5.83464 GPRESSAVG: 41551500 22.4136 -16.6127 -24.4659 -15.9748 -4.14285 2.15204 -23.195 1.73692 -5.80531 TIMING: 41551500 CPU: 26552.9, 0.00937/step Wall: 26552.9, 0.00937/step, 21.9896 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41551500 1893.6185 10443.7252 6892.0261 98.0120 -81262.0773 445.5001 0.0000 0.0000 24345.0941 -37144.1012 309.3806 -61489.1953 -36963.3746 310.5420 -116.2148 -100.3268 349938.8914 3.7310 4.1551 PRESSURE: 41552000 91.3315 -106.246 265.378 -106.246 -185.867 -79.2386 265.378 -79.2386 -560.89 GPRESSURE: 41552000 3.3447 -279.231 243.311 -71.7497 -130.417 -10.7921 332.574 -150.439 -450.084 PRESSAVG: 41552000 4.46452 -9.13422 27.1297 -9.13422 -34.2215 51.9909 27.1297 51.9909 3.13213 GPRESSAVG: 41552000 3.90933 -10.8174 27.3275 -12.1512 -35.4845 48.7506 25.4845 52.9912 3.54859 TIMING: 41552000 CPU: 26557.5, 0.00928538/step Wall: 26557.5, 0.00928538/step, 21.7897 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41552000 1884.7612 10451.9080 6906.8427 99.1676 -81575.8523 695.3088 0.0000 0.0000 24371.5206 -37166.3434 309.7165 -61537.8640 -36996.1421 309.0069 -218.4752 -192.3855 351299.9921 -8.8749 -9.3422 PRESSURE: 41552500 -183.935 542.305 113.686 542.305 -466.735 128.537 113.686 128.537 -459.337 GPRESSURE: 41552500 -23.8597 465.112 246.719 429.367 -570.387 224.745 68.618 207.264 -450.351 PRESSAVG: 41552500 0.154624 37.9278 46.4709 37.9278 6.21043 15.8182 46.4709 15.8182 11.7895 GPRESSAVG: 41552500 -1.61121 38.5099 48.0981 34.3747 6.6094 18.9371 47.5592 16.9318 12.8158 TIMING: 41552500 CPU: 26562.2, 0.00930598/step Wall: 26562.2, 0.00930598/step, 21.8367 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41552500 1903.4519 10653.4388 6918.7565 88.0623 -81568.8674 544.2912 0.0000 0.0000 24368.0246 -37092.8422 309.6720 -61460.8667 -36910.2642 309.7706 -370.0025 -348.1991 349788.4185 6.0515 5.9380 LDB: ============= START OF LOAD BALANCING ============== 26568.3 LDB: ============== END OF LOAD BALANCING =============== 26568.3 LDB: =============== DONE WITH MIGRATION ================ 26568.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26568.7 LDB: Largest compute 1184 load 0.041670 is 12.7% of average load 0.328425 LDB: Average compute 0.011196 is 3.4% of average load 0.328425 LDB: TIME 26568.7 LOAD: AVG 0.328425 MAX 0.352366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26568.7 LOAD: AVG 0.328425 MAX 0.352366 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26568.7 LOAD: AVG 0.328425 MAX 0.346279 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26568.7 LDB: =============== DONE WITH MIGRATION ================ 26568.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41553000 -131.606 104.356 348.106 104.356 -757.254 267.574 348.106 267.574 174.515 GPRESSURE: 41553000 -177.661 -20.5525 261.87 -9.31943 -594.923 235.224 393.778 102.833 146.536 PRESSAVG: 41553000 42.569 -41.2683 -1.43118 -41.2683 -45.6939 76.8906 -1.43118 76.8906 12.0515 GPRESSAVG: 41553000 41.2175 -41.6681 -1.40473 -40.3551 -44.543 76.8023 -0.987447 76.4999 11.9534 TIMING: 41553000 CPU: 26566.8, 0.00929423/step Wall: 26566.8, 0.00929423/step, 21.8079 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41553000 1873.6464 10495.2947 6921.2136 87.4386 -81400.4013 583.6369 0.0000 0.0000 24383.3316 -37055.8395 309.8666 -61439.1711 -36876.9099 310.5882 -238.1150 -208.6824 352130.4739 2.9755 2.8759 PRESSURE: 41553500 327.138 -116.724 104.673 -116.724 54.6593 56.4854 104.673 56.4854 56.6705 GPRESSURE: 41553500 356.099 -2.50297 161.705 -158.626 61.9248 38.5388 38.9638 69.8999 90.8557 PRESSAVG: 41553500 60.113 -52.4407 67.4372 -52.4407 -74.5999 -13.2034 67.4372 -13.2034 22.0087 GPRESSAVG: 41553500 61.8128 -53.4203 66.5993 -51.569 -76.548 -15.9406 67.6983 -12.7878 21.9361 TIMING: 41553500 CPU: 26571.4, 0.00918936/step Wall: 26571.4, 0.00918936/step, 21.5605 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41553500 1989.6388 10425.0167 6892.1444 83.6894 -81460.9728 713.9114 0.0000 0.0000 24161.0525 -37195.5196 307.0418 -61356.5721 -37024.2904 310.2173 146.1558 169.6265 350428.8113 2.5073 2.4003 PRESSURE: 41554000 75.6083 107.514 -10.6576 107.514 431.915 61.5389 -10.6576 61.5389 -193.745 GPRESSURE: 41554000 -74.9287 214.451 -42.5278 -71.1118 589.666 117.598 -45.2578 90.6525 -85.0913 PRESSAVG: 41554000 19.5405 -2.38862 5.36606 -2.38862 -47.4105 -18.9709 5.36606 -18.9709 6.77636 GPRESSAVG: 41554000 18.9198 -4.07811 5.9639 -2.81465 -47.0191 -17.5732 5.6721 -19.025 7.84397 TIMING: 41554000 CPU: 26576, 0.00924767/step Wall: 26576, 0.00924767/step, 21.6961 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41554000 1928.9885 10495.5221 6804.8116 99.8885 -81354.1624 647.9784 0.0000 0.0000 24369.4690 -37007.5042 309.6904 -61376.9732 -36832.2406 309.8334 104.5929 143.2154 350813.4910 -7.0312 -6.7518 PRESSURE: 41554500 237.51 286.619 63.7083 286.619 -193.106 368.482 63.7083 368.482 -300.811 GPRESSURE: 41554500 129.525 197.48 113.234 299.013 24.0159 256.833 2.60114 328.032 -401.441 PRESSAVG: 41554500 15.0931 15.3615 -28.8636 15.3615 -33.2783 33.1136 -28.8636 33.1136 -12.577 GPRESSAVG: 41554500 14.9958 17.3386 -28.5991 15.1245 -30.3492 31.1801 -30.1404 35.2196 -13.7325 TIMING: 41554500 CPU: 26580.7, 0.00927399/step Wall: 26580.7, 0.00927399/step, 21.7565 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41554500 1966.7052 10571.5754 6885.1050 96.6506 -81345.7372 515.3125 0.0000 0.0000 24407.9893 -36902.3991 310.1799 -61310.3884 -36731.5005 310.9124 -85.4689 -82.6334 351590.8639 -10.2541 -9.6953 LDB: ============= START OF LOAD BALANCING ============== 26583.1 LDB: ============== END OF LOAD BALANCING =============== 26583.1 LDB: =============== DONE WITH MIGRATION ================ 26583.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26583.5 LDB: Largest compute 3083 load 0.042142 is 12.8% of average load 0.328902 LDB: Average compute 0.011223 is 3.4% of average load 0.328902 LDB: TIME 26583.5 LOAD: AVG 0.328902 MAX 0.352245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26583.5 LOAD: AVG 0.328902 MAX 0.352245 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26583.5 LOAD: AVG 0.328902 MAX 0.34664 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26583.5 LDB: =============== DONE WITH MIGRATION ================ 26583.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41555000 WRITING COORDINATES TO RESTART FILE AT STEP 41555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41555000 41.9445 124.509 136.192 124.509 -230.094 160.565 136.192 160.565 -514.334 GPRESSURE: 41555000 -131.024 81.1849 22.8551 19.4114 -228.495 199.989 57.5569 29.6919 -265.794 PRESSAVG: 41555000 18.7457 -9.28105 27.8275 -9.28105 -2.70286 57.2596 27.8275 57.2596 -4.55613 GPRESSAVG: 41555000 20.1543 -10.9949 29.3344 -8.28067 -3.376 57.3658 29.6301 56.4967 -4.58057 TIMING: 41555000 CPU: 26585.3, 0.0093084/step Wall: 26585.3, 0.00930841/step, 21.836 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41555000 1883.4632 10579.3988 6909.8010 86.5673 -81474.5162 638.7021 0.0000 0.0000 24369.2042 -37007.3795 309.6870 -61376.5837 -36827.3232 310.7006 -234.1614 -208.4378 351405.6619 3.8289 4.0659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41555000 PRESSURE: 41555500 180 119.893 330.372 119.893 -193.483 -233.22 330.372 -233.22 -218.739 GPRESSURE: 41555500 246.526 108.826 382.25 26.3844 -110.273 -390.218 250.853 -314.243 -277.159 PRESSAVG: 41555500 102.32 11.3548 9.70482 11.3548 -46.9868 -29.0504 9.70482 -29.0504 1.25865 GPRESSAVG: 41555500 101.342 9.88368 10.1566 11.8839 -45.74 -31.3441 7.18759 -28.2725 0.850813 TIMING: 41555500 CPU: 26590, 0.00928731/step Wall: 26590, 0.00928731/step, 21.7852 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41555500 1918.6530 10343.8509 6856.3911 91.2355 -81472.0256 554.9813 0.0000 0.0000 24680.3722 -37026.5416 313.6414 -61706.9137 -36840.4732 310.9071 -77.4073 -46.9688 349786.7748 18.8640 18.8176 PRESSURE: 41556000 241.894 3.12655 -409.411 3.12655 147.771 -180.986 -409.411 -180.987 130.633 GPRESSURE: 41556000 266.375 -50.9196 -466.304 67.9407 269.588 -217.569 -137.404 -222.621 30.024 PRESSAVG: 41556000 -45.8626 33.7372 36.439 33.7372 14.749 35.0366 36.439 35.0366 -41.1876 GPRESSAVG: 41556000 -44.022 32.6224 36.6146 31.4187 15.9365 36.0601 37.5109 33.9958 -41.3898 TIMING: 41556000 CPU: 26594.6, 0.00926707/step Wall: 26594.6, 0.00926707/step, 21.7364 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41556000 1897.8513 10503.5307 6862.2333 87.0925 -81447.5977 689.6054 0.0000 0.0000 24482.1159 -36925.1686 311.1219 -61407.2845 -36748.8450 310.8608 173.4325 188.6623 349911.6670 -24.1004 -23.1584 LDB: ============= START OF LOAD BALANCING ============== 26598 LDB: ============== END OF LOAD BALANCING =============== 26598 LDB: =============== DONE WITH MIGRATION ================ 26598 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26598.4 LDB: Largest compute 1404 load 0.040854 is 12.4% of average load 0.328238 LDB: Average compute 0.011197 is 3.4% of average load 0.328238 LDB: TIME 26598.4 LOAD: AVG 0.328238 MAX 0.350432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26598.4 LOAD: AVG 0.328238 MAX 0.350432 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26598.4 LOAD: AVG 0.328238 MAX 0.346031 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26598.4 LDB: =============== DONE WITH MIGRATION ================ 26598.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41556500 241.057 36.9933 66.9373 36.9933 375.651 -348.954 66.9373 -348.954 -312.242 GPRESSURE: 41556500 246.244 2.00274 262.572 89.1793 359.142 -177.673 73.5941 -445.689 -247.177 PRESSAVG: 41556500 -18.1133 17.5056 -32.7552 17.5056 -12.3259 46.2901 -32.7552 46.2901 5.01333 GPRESSAVG: 41556500 -16.3103 16.5096 -33.0802 18.7761 -12.6775 45.1364 -32.938 48.906 4.85966 TIMING: 41556500 CPU: 26599.3, 0.00928252/step Wall: 26599.3, 0.00928252/step, 21.7714 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41556500 1914.2871 10509.4084 6884.3419 91.3735 -81204.2522 530.5544 0.0000 0.0000 24166.2478 -37108.0392 307.1078 -61274.2870 -36937.6388 309.2338 101.4887 119.4030 352421.0817 -8.4753 -8.0427 PRESSURE: 41557000 -208.874 -573.978 167.246 -573.978 -94.2727 -115.121 167.246 -115.121 667.149 GPRESSURE: 41557000 -16.0533 -483.286 -30.6408 -533.074 -99.2282 -14.9764 153.298 -244.646 532.786 PRESSAVG: 41557000 7.26023 -5.07133 -2.2265 -5.07133 -23.7241 25.3002 -2.2265 25.3002 16.695 GPRESSAVG: 41557000 7.69533 -6.03522 -1.64882 -3.33858 -22.4752 26.5321 -0.73351 26.3351 15.1393 TIMING: 41557000 CPU: 26603.9, 0.009224/step Wall: 26603.9, 0.009224/step, 21.6329 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41557000 1907.6149 10264.4635 6831.2916 95.8411 -81841.8043 865.3355 0.0000 0.0000 24428.1754 -37449.0822 310.4364 -61877.2576 -37262.7533 309.0009 121.3340 139.1680 350829.7161 0.0770 0.1198 PRESSURE: 41557500 -132.67 175.357 227.17 175.357 -26.7021 -310.144 227.17 -310.144 593.524 GPRESSURE: 41557500 48.8751 121.893 110.548 82.639 -83.7702 -253.752 387.294 -149.993 547.092 PRESSAVG: 41557500 76.4105 -8.82331 22.8122 -8.82331 -66.7506 28.4107 22.8122 28.4107 24.4753 GPRESSAVG: 41557500 75.2934 -10.4385 22.3249 -9.21837 -66.4841 28.589 21.7566 26.6814 25.9826 TIMING: 41557500 CPU: 26608.5, 0.0092943/step Wall: 26608.5, 0.00929429/step, 21.7964 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41557500 1915.9414 10372.0126 6890.8455 84.3239 -81583.4421 672.1209 0.0000 0.0000 24344.4683 -37303.7296 309.3727 -61648.1978 -37117.1881 309.2426 144.7172 170.7322 350505.8911 11.3784 11.5973 LDB: ============= START OF LOAD BALANCING ============== 26612.8 LDB: ============== END OF LOAD BALANCING =============== 26612.8 LDB: =============== DONE WITH MIGRATION ================ 26612.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26613.2 LDB: Largest compute 1184 load 0.042891 is 13.1% of average load 0.327276 LDB: Average compute 0.011179 is 3.4% of average load 0.327276 LDB: TIME 26613.2 LOAD: AVG 0.327276 MAX 0.352439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26613.2 LOAD: AVG 0.327276 MAX 0.352439 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26613.2 LOAD: AVG 0.327276 MAX 0.344945 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26613.2 LDB: =============== DONE WITH MIGRATION ================ 26613.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41558000 94.1402 106.784 362.417 106.784 137.215 -66.7811 362.417 -66.7811 206.204 GPRESSURE: 41558000 250.158 -18.0188 345.454 -15.9533 92.2043 -110.173 249.327 -121.61 156.523 PRESSAVG: 41558000 -4.99795 -12.3564 2.91549 -12.3564 -16.1788 -10.7977 2.91549 -10.7977 -12.799 GPRESSAVG: 41558000 -5.32648 -12.4319 3.17878 -13.0234 -18.0404 -10.0073 2.51304 -9.6932 -12.3315 TIMING: 41558000 CPU: 26613.2, 0.00929841/step Wall: 26613.2, 0.00929841/step, 21.8048 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41558000 1907.3502 10301.9312 6856.2595 87.4037 -81486.1276 623.1757 0.0000 0.0000 24360.9769 -37349.0305 309.5825 -61710.0074 -37163.9252 308.7136 145.8532 166.2953 349965.1888 -11.3253 -11.8995 PRESSURE: 41558500 1096.42 -357.447 -2.26781 -357.447 402.84 -25.9104 -2.26781 -25.9104 770.806 GPRESSURE: 41558500 991.04 -286.007 -147.131 -209.498 546.688 -106.541 29.5407 21.002 838.018 PRESSAVG: 41558500 10.9883 -22.0922 -12.5066 -22.0922 -17.7832 -4.93025 -12.5066 -4.93025 -9.9462 GPRESSAVG: 41558500 10.8805 -21.1861 -12.247 -22.5338 -18.3434 -5.65165 -11.6105 -2.53993 -8.10443 TIMING: 41558500 CPU: 26617.8, 0.00931485/step Wall: 26617.8, 0.00931485/step, 21.842 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41558500 1918.4229 10425.2608 6839.8568 80.7297 -81610.4139 974.8838 0.0000 0.0000 24406.7210 -36964.5389 310.1638 -61371.2599 -36784.4625 309.7769 756.6895 791.9153 350790.3507 -5.5804 -5.1891 PRESSURE: 41559000 48.4087 230.309 -168.046 230.309 -2.24367 -115.926 -168.046 -115.926 33.0539 GPRESSURE: 41559000 -87.3907 207.564 -156.588 291.991 79.1072 48.3628 -175.551 -176.964 71.3976 PRESSAVG: 41559000 -24.0324 -25.2187 11.243 -25.2187 33.6617 -5.49777 11.243 -5.49777 -22.5171 GPRESSAVG: 41559000 -24.5085 -24.9024 12.5285 -24.1821 35.1184 -5.60916 9.51537 -6.28477 -21.5726 TIMING: 41559000 CPU: 26622.4, 0.00925372/step Wall: 26622.4, 0.00925372/step, 21.6974 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41559000 1827.4932 10539.9586 6843.2390 92.8117 -81355.6778 555.5831 0.0000 0.0000 24397.7623 -37098.8299 310.0499 -61496.5921 -36928.0988 310.1965 26.4063 21.0380 351784.6315 -4.2960 -3.6542 LDB: ============= START OF LOAD BALANCING ============== 26627.7 LDB: ============== END OF LOAD BALANCING =============== 26627.7 LDB: =============== DONE WITH MIGRATION ================ 26627.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26628.1 LDB: Largest compute 1184 load 0.040380 is 12.4% of average load 0.326918 LDB: Average compute 0.011159 is 3.4% of average load 0.326918 LDB: TIME 26628.1 LOAD: AVG 0.326918 MAX 0.353774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26628.1 LOAD: AVG 0.326918 MAX 0.353774 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26628.1 LOAD: AVG 0.326918 MAX 0.34443 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26628.1 LDB: =============== DONE WITH MIGRATION ================ 26628.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41559500 -255.237 74.1284 -264.681 74.1284 175.435 -20.3986 -264.681 -20.3986 -26.0484 GPRESSURE: 41559500 -441.603 25.5261 -315.513 20.1652 339.306 -94.0839 -257.276 25.2855 36.2394 PRESSAVG: 41559500 -63.7974 -18.9511 -19.6831 -18.9511 -18.2503 -50.685 -19.6831 -50.685 -34.508 GPRESSAVG: 41559500 -64.1913 -20.9678 -20.9729 -17.9452 -18.7171 -51.9203 -18.2715 -49.3991 -33.4272 TIMING: 41559500 CPU: 26627.1, 0.00926425/step Wall: 26627.1, 0.00926425/step, 21.7208 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41559500 1967.4709 10407.7363 6821.3514 99.9665 -81438.3654 793.4240 0.0000 0.0000 24350.9174 -36997.4989 309.4546 -61348.4162 -36814.9349 310.4467 -35.2836 -22.0190 352406.9428 -38.8519 -38.7785 WRITING COORDINATES TO DCD FILE AT STEP 41560000 WRITING COORDINATES TO RESTART FILE AT STEP 41560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41560000 443.761 -151.315 48.8859 -151.315 303.966 158.937 48.8859 158.937 513.858 GPRESSURE: 41560000 464.966 -308.496 100.245 -207.173 416.982 135.673 75.1188 230.166 487.294 PRESSAVG: 41560000 -66.4067 -28.1473 4.25018 -28.1473 47.9671 -16.5774 4.25018 -16.5774 -25.3242 GPRESSAVG: 41560000 -66.361 -28.0449 3.0478 -27.2704 47.9097 -17.0538 2.61869 -15.2533 -26.3481 TIMING: 41560000 CPU: 26631.7, 0.00925793/step Wall: 26631.7, 0.00925793/step, 21.7047 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41560000 1822.6993 10464.6294 6888.9622 92.3235 -81639.0187 794.1632 0.0000 0.0000 24136.5147 -37439.7264 306.7300 -61576.2410 -37272.3644 309.7156 420.5284 456.4140 352169.2154 -14.5879 -14.9331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41560000 PRESSURE: 41560500 611.935 163.97 -150.518 163.97 -427.681 211.622 -150.518 211.622 -155.67 GPRESSURE: 41560500 548.144 31.3083 -122.04 61.2946 -431.377 249.989 -83.9719 67.3392 -16.0675 PRESSAVG: 41560500 63.124 1.56081 33.5374 1.56081 -61.9205 -8.89992 33.5374 -8.89992 -12.6617 GPRESSAVG: 41560500 63.8822 3.57805 34.7452 -0.379885 -63.6333 -7.4995 36.3841 -11.2302 -11.4673 TIMING: 41560500 CPU: 26636.3, 0.00923125/step Wall: 26636.3, 0.00923125/step, 21.6409 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41560500 1873.8391 10346.0595 6904.8193 84.1162 -81687.3740 782.8444 0.0000 0.0000 24346.4298 -37349.2657 309.3976 -61695.6955 -37170.8938 308.9872 9.5281 33.5665 351711.1045 -3.8194 -3.7395 LDB: ============= START OF LOAD BALANCING ============== 26642.5 LDB: ============== END OF LOAD BALANCING =============== 26642.5 LDB: =============== DONE WITH MIGRATION ================ 26642.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26642.9 LDB: Largest compute 1404 load 0.043629 is 13.3% of average load 0.328514 LDB: Average compute 0.011215 is 3.4% of average load 0.328514 LDB: TIME 26642.9 LOAD: AVG 0.328514 MAX 0.351449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26642.9 LOAD: AVG 0.328514 MAX 0.351449 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26642.9 LOAD: AVG 0.328514 MAX 0.346328 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26642.9 LDB: =============== DONE WITH MIGRATION ================ 26642.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41561000 98.3928 -801.989 557.624 -801.989 521.401 -114.436 557.624 -114.436 146.292 GPRESSURE: 41561000 91.5463 -806.214 506.631 -719.607 457.173 -136.088 300.574 -94.4333 299.933 PRESSAVG: 41561000 -15.6247 -25.3101 -8.00485 -25.3101 7.01184 -30.3253 -8.00485 -30.3253 -19.9618 GPRESSAVG: 41561000 -18.1845 -25.9902 -10.2813 -25.8796 9.02219 -32.3281 -9.10451 -29.6603 -21.9212 TIMING: 41561000 CPU: 26641, 0.00931219/step Wall: 26641, 0.00931219/step, 21.8293 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41561000 1902.6484 10349.1923 6900.7517 87.5218 -81920.1089 851.6417 0.0000 0.0000 24403.1212 -37425.2319 310.1180 -61828.3530 -37250.8997 308.4286 255.3619 282.8841 350137.4366 -9.5249 -10.3612 PRESSURE: 41561500 734.038 -155.945 -118.35 -155.945 675.527 76.9392 -118.35 76.9392 858.649 GPRESSURE: 41561500 819.87 -239.108 -18.2688 -1.0217 743.314 149.362 82.0299 91.208 778.58 PRESSAVG: 41561500 -22.6857 15.6796 -58.9022 15.6796 31.4445 -27.3751 -58.9022 -27.3751 -7.41566 GPRESSAVG: 41561500 -23.6614 16.2989 -58.0666 14.5261 31.6711 -27.0613 -56.9399 -28.6429 -7.19998 TIMING: 41561500 CPU: 26645.6, 0.00923925/step Wall: 26645.6, 0.00923925/step, 21.6571 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41561500 1894.7660 10369.9178 6905.2594 97.1149 -81697.6751 987.1010 0.0000 0.0000 24241.2482 -37202.2677 308.0609 -61443.5159 -37029.3105 308.9280 756.0713 780.5877 348965.7116 0.4477 0.2699 PRESSURE: 41562000 117.91 -8.67531 48.1498 -8.67531 903.042 -114.185 48.1498 -114.185 120.024 GPRESSURE: 41562000 185.672 11.1501 49.56 -23.9991 728.456 -118.372 109.77 -119.325 201.674 PRESSAVG: 41562000 -16.8458 8.57379 -1.8538 8.57379 7.66125 5.37273 -1.8538 5.37273 12.2864 GPRESSAVG: 41562000 -16.4459 9.06447 -2.47922 9.4593 6.45643 5.30678 -0.863268 5.85504 10.5475 TIMING: 41562000 CPU: 26650.2, 0.0092887/step Wall: 26650.2, 0.0092887/step, 21.7717 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41562000 1957.7100 10417.1064 6842.2091 94.8347 -81821.6431 741.9039 0.0000 0.0000 24344.6030 -37423.2760 309.3744 -61767.8790 -37248.2954 308.7362 380.3255 371.9344 350216.1726 1.0340 0.1860 PRESSURE: 41562500 508.599 -71.0669 21.5438 -71.0669 850.414 10.7691 21.5438 10.7691 311.944 GPRESSURE: 41562500 573.318 -49.4415 48.5022 -188.441 780.804 197.045 167.305 -49.8173 325.743 PRESSAVG: 41562500 2.10834 34.6958 18.2985 34.6958 -11.2518 -3.43158 18.2985 -3.43158 -11.1735 GPRESSAVG: 41562500 2.14518 34.222 17.6886 32.6902 -9.77137 -4.31688 22.188 -2.70838 -10.9157 TIMING: 41562500 CPU: 26654.9, 0.00926589/step Wall: 26654.9, 0.00926589/step, 21.7169 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41562500 1889.6285 10576.6923 6870.9780 88.0282 -81704.3909 891.7014 0.0000 0.0000 24394.8354 -36992.5271 310.0127 -61387.3625 -36818.1883 310.0696 556.9858 559.9551 350372.0002 -6.7723 -6.1806 LDB: ============= START OF LOAD BALANCING ============== 26657.3 LDB: ============== END OF LOAD BALANCING =============== 26657.3 LDB: =============== DONE WITH MIGRATION ================ 26657.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26657.7 LDB: Largest compute 1404 load 0.042563 is 13.0% of average load 0.328240 LDB: Average compute 0.011225 is 3.4% of average load 0.328240 LDB: TIME 26657.7 LOAD: AVG 0.32824 MAX 0.351303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26657.7 LOAD: AVG 0.32824 MAX 0.351303 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26657.7 LOAD: AVG 0.32824 MAX 0.346075 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26657.7 LDB: =============== DONE WITH MIGRATION ================ 26657.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41563000 -321.661 -27.4643 143.355 -27.4643 -451.947 -249.904 143.355 -249.904 73.9356 GPRESSURE: 41563000 -242.989 -104.182 11.6591 -94.8409 -417.518 -231.187 277.75 -198.234 96.8124 PRESSAVG: 41563000 12.8814 24.0934 51.7709 24.0934 -6.82646 35.8984 51.7709 35.8984 6.67282 GPRESSAVG: 41563000 13.7849 24.2826 51.3259 25.3161 -6.01423 34.5408 50.3192 35.7579 5.73471 TIMING: 41563000 CPU: 26659.5, 0.00929467/step Wall: 26659.5, 0.00929467/step, 21.7831 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41563000 1922.2639 10467.0790 6898.5346 89.0303 -81197.1149 420.6063 0.0000 0.0000 24526.6353 -36872.9654 311.6877 -61399.6007 -36694.4593 311.3218 -233.2240 -187.8981 350192.3777 4.2426 4.5018 PRESSURE: 41563500 -306.886 128.132 293.384 128.132 -230.371 59.164 293.384 59.164 551.662 GPRESSURE: 41563500 -187.504 274.745 499.398 162.465 -105.559 300.973 184.068 44.0305 400.991 PRESSAVG: 41563500 -51.8377 14.7829 -9.40812 14.7829 10.0034 12.8249 -9.40812 12.8249 22.0421 GPRESSAVG: 41563500 -49.5251 15.4339 -10.9345 14.0647 9.81458 11.2317 -9.20765 13.2557 22.4558 TIMING: 41563500 CPU: 26664.2, 0.00929304/step Wall: 26664.2, 0.00929304/step, 21.778 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41563500 1884.9708 10421.8851 6809.7664 86.1963 -81372.2359 541.8384 0.0000 0.0000 24400.3595 -37227.2194 310.0829 -61627.5789 -37054.8566 309.9898 4.8018 35.9761 349387.9254 -6.5974 -5.7516 PRESSURE: 41564000 -345.332 -1.5351 188.62 -1.5351 -822.336 -80.1169 188.62 -80.1169 16.9384 GPRESSURE: 41564000 -285.651 -109.85 131.066 145.87 -666.851 -89.8708 196.053 -12.9201 -101.722 PRESSAVG: 41564000 18.1301 59.8644 57.8451 59.8644 -24.9574 11.8945 57.8451 11.8945 -3.56286 GPRESSAVG: 41564000 18.6372 60.6847 57.977 58.1397 -24.3347 10.7812 54.7478 11.5893 -1.89655 TIMING: 41564000 CPU: 26668.8, 0.00925101/step Wall: 26668.8, 0.00925101/step, 21.6782 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41564000 1887.1611 10384.7552 6912.1041 87.0222 -81263.2338 493.8650 0.0000 0.0000 24234.5129 -37263.8133 307.9753 -61498.3262 -37093.4897 309.7468 -383.5763 -351.4080 349832.3184 -3.4634 -2.5314 LDB: ============= START OF LOAD BALANCING ============== 26672.2 LDB: ============== END OF LOAD BALANCING =============== 26672.2 LDB: =============== DONE WITH MIGRATION ================ 26672.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26672.6 LDB: Largest compute 3310 load 0.042853 is 12.9% of average load 0.331146 LDB: Average compute 0.011303 is 3.4% of average load 0.331146 LDB: TIME 26672.6 LOAD: AVG 0.331146 MAX 0.358106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26672.6 LOAD: AVG 0.331146 MAX 0.358106 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26672.6 LOAD: AVG 0.331146 MAX 0.349067 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26672.6 LDB: =============== DONE WITH MIGRATION ================ 26672.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41564500 77.217 -242.576 131.862 -242.576 -215.862 138.007 131.862 138.007 398.404 GPRESSURE: 41564500 105.515 -336.47 127.127 -183.735 -217.105 99.1478 6.33528 80.8152 351.569 PRESSAVG: 41564500 -11.4154 32.1408 37.5139 32.1408 45.207 25.4752 37.5139 25.4752 0.173949 GPRESSAVG: 41564500 -12.4618 32.2313 37.7918 33.0369 44.6487 25.208 36.9722 25.3893 -1.39524 TIMING: 41564500 CPU: 26673.5, 0.00931908/step Wall: 26673.5, 0.00931908/step, 21.8364 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41564500 1888.3714 10424.4603 6864.7261 90.5316 -81549.4191 607.3577 0.0000 0.0000 24292.6862 -37381.2859 308.7146 -61673.9721 -37198.8994 309.3531 86.5862 79.9932 351300.6342 11.3218 10.2639 WRITING COORDINATES TO DCD FILE AT STEP 41565000 WRITING COORDINATES TO RESTART FILE AT STEP 41565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41565000 341.025 -309.529 -68.9894 -309.529 -786.839 126.138 -68.9894 126.138 -333.73 GPRESSURE: 41565000 243.791 -150.634 15.6691 -312.881 -635.381 263.907 48.1301 -9.96433 -278.488 PRESSAVG: 41565000 0.331266 7.75548 25.3906 7.75548 -43.154 -2.03529 25.3906 -2.03529 0.884123 GPRESSAVG: 41565000 1.45585 8.60833 27.5129 8.96832 -42.0878 -0.869185 24.2334 -2.24646 -0.0672219 TIMING: 41565000 CPU: 26678.1, 0.00928022/step Wall: 26678.1, 0.00928022/step, 21.7441 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41565000 1929.1861 10342.0283 6864.1556 96.1076 -81442.6547 677.2789 0.0000 0.0000 24444.4575 -37089.4406 310.6433 -61533.8981 -36913.9927 309.9352 -259.8482 -223.3591 349528.4034 -13.9795 -13.5664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41565000 PRESSURE: 41565500 -218.03 146.82 -37.3732 146.82 312.027 -35.1745 -37.3732 -35.1745 228.862 GPRESSURE: 41565500 -100.018 107.792 -34.3363 103.336 315.333 -60.1851 103.075 -77.1621 183.119 PRESSAVG: 41565500 34.4653 1.24535 -52.6105 1.24535 -56.7614 50.4083 -52.6105 50.4083 6.40898 GPRESSAVG: 41565500 34.7503 0.0123286 -52.6813 2.48401 -55.2296 49.0787 -51.0804 50.8645 6.24806 TIMING: 41565500 CPU: 26682.7, 0.0092784/step Wall: 26682.7, 0.0092784/step, 21.7385 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41565500 1879.6347 10457.0862 6855.9673 83.8580 -81292.0979 556.6018 0.0000 0.0000 24254.6495 -37204.3004 308.2312 -61458.9499 -37027.6415 310.3806 107.6198 132.8112 349656.6364 -5.2957 -4.7438 LDB: ============= START OF LOAD BALANCING ============== 26687.1 LDB: ============== END OF LOAD BALANCING =============== 26687.1 LDB: =============== DONE WITH MIGRATION ================ 26687.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26687.4 LDB: Largest compute 1338 load 0.042921 is 13.1% of average load 0.328673 LDB: Average compute 0.011236 is 3.4% of average load 0.328673 LDB: TIME 26687.4 LOAD: AVG 0.328673 MAX 0.356105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26687.4 LOAD: AVG 0.328673 MAX 0.356105 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26687.4 LOAD: AVG 0.328673 MAX 0.345912 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26687.4 LDB: =============== DONE WITH MIGRATION ================ 26687.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41566000 -207.925 143.826 1.71846 143.826 389.898 153.301 1.71846 153.301 253.922 GPRESSURE: 41566000 -312.692 23.028 110.872 299.624 462.938 239.453 -96.7903 246.881 375.627 PRESSAVG: 41566000 67.4356 1.72997 9.27615 1.72997 -38.6814 -2.07494 9.27615 -2.07494 0.308857 GPRESSAVG: 41566000 66.6147 0.504345 10.8675 2.89717 -38.9904 -1.66108 8.91487 -0.666395 1.85775 TIMING: 41566000 CPU: 26687.4, 0.00931446/step Wall: 26687.4, 0.00931446/step, 21.8217 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41566000 1950.7326 10428.8561 6856.0337 85.6991 -81623.8617 578.8557 0.0000 0.0000 24520.7327 -37202.9518 311.6127 -61723.6844 -37029.8323 309.3630 145.2981 175.2912 349787.1281 9.6877 9.8273 PRESSURE: 41566500 -194.262 18.2181 -288.711 18.2181 412.52 -51.3866 -288.711 -51.3866 480.919 GPRESSURE: 41566500 -200.256 76.6788 -411.731 -116.416 465.391 -11.5572 -222.967 -98.136 512.979 PRESSAVG: 41566500 36.9397 -6.46453 13.0745 -6.46453 7.80872 -31.0513 13.0745 -31.0513 -16.0169 GPRESSAVG: 41566500 36.6319 -4.91704 13.4386 -8.38226 9.02118 -30.5374 13.587 -30.3577 -16.1667 TIMING: 41566500 CPU: 26692, 0.00930394/step Wall: 26692, 0.00930394/step, 21.7958 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41566500 1906.8269 10370.2448 6919.0171 91.4656 -81776.3430 776.8784 0.0000 0.0000 24447.0647 -37264.8455 310.6765 -61711.9102 -37082.4028 310.0212 233.0593 259.3714 350717.7991 9.5772 9.8288 PRESSURE: 41567000 -83.1622 -89.7727 48.4122 -89.7727 -711.808 -194.525 48.4122 -194.525 -408.948 GPRESSURE: 41567000 -119.232 76.257 144.342 -144.278 -612.633 -193.9 50.7104 -232.133 -308.924 PRESSAVG: 41567000 60.03 -5.11435 12.015 -5.11435 -57.056 -41.6948 12.015 -41.6948 -7.54876 GPRESSAVG: 41567000 58.7197 -4.05419 11.1894 -4.13685 -57.0646 -41.4977 13.7695 -42.166 -7.48076 TIMING: 41567000 CPU: 26696.7, 0.00928302/step Wall: 26696.7, 0.00928302/step, 21.7455 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41567000 1882.8196 10288.9546 6874.0451 78.0564 -81178.3539 441.2386 0.0000 0.0000 24297.8614 -37315.3782 308.7804 -61613.2396 -37127.5554 309.8887 -401.3062 -346.9296 350902.8823 -1.5249 -1.9419 LDB: ============= START OF LOAD BALANCING ============== 26701.9 LDB: ============== END OF LOAD BALANCING =============== 26701.9 LDB: =============== DONE WITH MIGRATION ================ 26701.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26702.3 LDB: Largest compute 1404 load 0.043065 is 13.1% of average load 0.328924 LDB: Average compute 0.011244 is 3.4% of average load 0.328924 LDB: TIME 26702.3 LOAD: AVG 0.328924 MAX 0.349667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26702.3 LOAD: AVG 0.328924 MAX 0.349667 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26702.3 LOAD: AVG 0.328924 MAX 0.346224 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26702.3 LDB: =============== DONE WITH MIGRATION ================ 26702.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41567500 -309.226 242.83 12.305 242.83 -401.819 9.13128 12.305 9.13128 -23.9467 GPRESSURE: 41567500 -339.273 232.481 131.517 421.783 -304.874 -5.55171 -92.4294 105.952 32.5746 PRESSAVG: 41567500 -2.87533 -29.0382 35.769 -29.0382 -21.58 -6.58993 35.769 -6.58993 -3.45147 GPRESSAVG: 41567500 -3.4594 -27.5217 37.4705 -28.8082 -21.2061 -5.64327 36.305 -6.20614 -4.7305 TIMING: 41567500 CPU: 26701.3, 0.00927433/step Wall: 26701.3, 0.00927433/step, 21.7238 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41567500 1929.7870 10354.4383 6849.9691 87.0601 -81284.3208 619.7866 0.0000 0.0000 24453.5500 -36989.7297 310.7589 -61443.2798 -36816.1868 309.5547 -244.9975 -203.8574 350255.4772 -9.3023 -9.7987 PRESSURE: 41568000 297.797 -237.249 82.4422 -237.249 -222.851 -293.259 82.4422 -293.259 296.322 GPRESSURE: 41568000 348.052 -107.091 10.2742 -335.498 -268.481 -464.464 23.6756 -242.762 353.779 PRESSAVG: 41568000 48.7164 4.51208 22.4567 4.51208 -92.8846 25.1802 22.4567 25.1802 7.7577 GPRESSAVG: 41568000 48.0566 3.14865 21.3039 5.04906 -91.8703 24.9794 21.1336 25.6518 7.58484 TIMING: 41568000 CPU: 26705.9, 0.00925279/step Wall: 26705.9, 0.00925279/step, 21.6721 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41568000 1902.7600 10422.0492 6863.7999 93.9175 -81658.3503 767.6453 0.0000 0.0000 24571.1576 -37037.0208 312.2535 -61608.1784 -36855.8300 310.5809 123.7559 144.4503 350609.6289 -12.1369 -12.0763 PRESSURE: 41568500 -19.508 -151.682 19.7862 -151.682 -241.099 1.34293 19.7862 1.34293 -272.291 GPRESSURE: 41568500 -24.205 -256.155 17.5479 -141.753 -111.29 9.24091 4.89843 92.5842 -326.454 PRESSAVG: 41568500 27.9242 -33.95 28.0123 -33.95 -42.0235 64.1792 28.0123 64.1792 -12.459 GPRESSAVG: 41568500 28.1719 -31.2608 27.6224 -33.6549 -43.5746 64.0168 26.3998 63.1706 -10.534 TIMING: 41568500 CPU: 26710.6, 0.00928637/step Wall: 26710.6, 0.00928637/step, 21.7495 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41568500 1858.4233 10387.9785 6820.6920 96.8279 -81614.3126 650.1455 0.0000 0.0000 24473.2121 -37327.0333 311.0088 -61800.2454 -37151.6174 310.2215 -177.6326 -153.9831 349618.8688 -8.8528 -8.6456 LDB: ============= START OF LOAD BALANCING ============== 26716.8 LDB: ============== END OF LOAD BALANCING =============== 26716.8 LDB: =============== DONE WITH MIGRATION ================ 26716.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26717.2 LDB: Largest compute 1316 load 0.041648 is 12.7% of average load 0.329156 LDB: Average compute 0.011259 is 3.4% of average load 0.329156 LDB: TIME 26717.2 LOAD: AVG 0.329156 MAX 0.354263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26717.2 LOAD: AVG 0.329156 MAX 0.354263 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26717.2 LOAD: AVG 0.329156 MAX 0.34699 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26717.2 LDB: =============== DONE WITH MIGRATION ================ 26717.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41569000 -165.321 -258.603 -406.98 -258.603 32.9858 -118.061 -406.98 -118.061 92.4841 GPRESSURE: 41569000 -110.266 -324.602 -299.224 -51.2653 27.199 -48.0565 -301.605 -121.97 71.6513 PRESSAVG: 41569000 -25.12 44.1096 3.86284 44.1096 10.8817 31.1658 3.86284 31.1658 -12.5995 GPRESSAVG: 41569000 -26.2095 43.0652 2.14211 45.1354 10.4228 32.9148 5.47426 32.3363 -11.6942 TIMING: 41569000 CPU: 26715.3, 0.00936256/step Wall: 26715.3, 0.00936256/step, 21.9266 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41569000 1926.9967 10309.1504 6882.4163 89.8391 -81454.9802 498.7245 0.0000 0.0000 24460.7615 -37287.0918 310.8505 -61747.8533 -37106.5748 309.9890 -13.2836 -3.8053 349478.1400 -8.9459 -9.1603 PRESSURE: 41569500 -261.879 78.261 242.781 78.261 188.14 -418.659 242.781 -418.659 401.798 GPRESSURE: 41569500 -204.331 177.306 370.338 18.6474 345.559 -329.607 44.1974 -247.595 218.206 PRESSAVG: 41569500 -34.3624 43.6293 -14.735 43.6293 9.89622 -20.5224 -14.735 -20.5224 32.1877 GPRESSAVG: 41569500 -34.4713 44.8984 -15.2856 43.7719 8.71805 -20.9749 -17.3085 -22.9138 30.1872 TIMING: 41569500 CPU: 26719.9, 0.00927803/step Wall: 26719.9, 0.00927803/step, 21.7273 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41569500 1938.2309 10463.8059 6857.0088 82.5455 -81841.2554 845.0117 0.0000 0.0000 24382.4620 -37272.1906 309.8555 -61654.6526 -37098.4673 309.0695 109.3531 119.8116 349684.0227 2.5738 1.4780 WRITING COORDINATES TO DCD FILE AT STEP 41570000 WRITING COORDINATES TO RESTART FILE AT STEP 41570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41570000 613.978 -261.129 54.076 -261.129 18.1134 -194.903 54.076 -194.903 289.67 GPRESSURE: 41570000 543.861 -263.403 153.664 -450.178 170.746 -0.756389 -56.0769 -472.702 293.275 PRESSAVG: 41570000 51.3993 -21.877 -15.2084 -21.877 -15.9604 36.7631 -15.2084 36.7631 12.1268 GPRESSAVG: 41570000 48.8961 -22.106 -16.0164 -22.7029 -17.7599 36.9565 -15.4098 37.7169 13.3045 TIMING: 41570000 CPU: 26724.6, 0.00929425/step Wall: 26724.6, 0.00929425/step, 21.764 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41570000 1923.9653 10387.8447 6902.6779 77.6308 -81341.2563 386.3994 0.0000 0.0000 24235.5406 -37427.1977 307.9884 -61662.7382 -37248.9528 309.1989 307.2536 335.9607 350597.2121 15.8552 14.8135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41570000 PRESSURE: 41570500 59.4977 -217.7 -74.9653 -217.7 -163.615 260.07 -74.9653 260.07 -47.9965 GPRESSURE: 41570500 -60.6425 -30.9652 -23.0637 -216.833 48.8554 258.054 -173.747 262.881 -43.5293 PRESSAVG: 41570500 44.3685 -23.6834 -11.2925 -23.6834 14.1474 24.874 -11.2925 24.874 22.5319 GPRESSAVG: 41570500 44.3066 -21.6924 -11.0865 -23.4908 14.1891 23.7731 -11.4051 25.3241 24.0965 TIMING: 41570500 CPU: 26729.2, 0.00927465/step Wall: 26729.2, 0.00927465/step, 21.7169 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41570500 1881.8289 10468.4494 6935.1000 88.6232 -81272.9913 454.0807 0.0000 0.0000 24332.4972 -37112.4120 309.2205 -61444.9091 -36929.2804 309.0814 -50.7047 -18.4388 349806.0842 27.0159 27.5307 LDB: ============= START OF LOAD BALANCING ============== 26731.7 LDB: ============== END OF LOAD BALANCING =============== 26731.7 LDB: =============== DONE WITH MIGRATION ================ 26731.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26732 LDB: Largest compute 166 load 0.041780 is 12.7% of average load 0.330236 LDB: Average compute 0.011258 is 3.4% of average load 0.330236 LDB: TIME 26732 LOAD: AVG 0.330236 MAX 0.357741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26732 LOAD: AVG 0.330236 MAX 0.357741 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26732 LOAD: AVG 0.330236 MAX 0.348093 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26732 LDB: =============== DONE WITH MIGRATION ================ 26732 Info: useSync: 1 useProxySync: 0 PRESSURE: 41571000 17.7054 326.395 129.375 326.395 -259.265 -30.6401 129.375 -30.6401 40.1272 GPRESSURE: 41571000 -40.7437 148.296 65.5154 393.283 -221.058 -162.743 131.019 -86.3864 90.6453 PRESSAVG: 41571000 -36.4686 -4.94815 29.7414 -4.94815 -16.4306 10.553 29.7414 10.553 17.2488 GPRESSAVG: 41571000 -36.0139 -6.07252 29.0875 -4.64006 -15.5493 9.08168 29.3781 11.1378 17.1867 TIMING: 41571000 CPU: 26733.8, 0.00928879/step Wall: 26733.8, 0.00928879/step, 21.7487 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41571000 1962.3544 10416.8530 6908.1955 98.2128 -81581.3821 625.2410 0.0000 0.0000 24318.1135 -37252.4119 309.0378 -61570.5254 -37076.0303 310.1291 -67.1442 -57.0521 350322.7227 -11.8834 -11.4588 PRESSURE: 41571500 76.3446 -158.555 -50.5845 -158.555 88.6029 -34.7238 -50.5845 -34.7238 122.355 GPRESSURE: 41571500 161.532 -12.2228 89.9393 62.4516 209.446 -205.305 -7.97797 53.1059 28.15 PRESSAVG: 41571500 -42.4786 -26.4812 11.9245 -26.4812 36.5169 -5.06562 11.9245 -5.06562 15.7522 GPRESSAVG: 41571500 -42.9409 -27.8497 11.8223 -25.4464 37.0863 -5.72141 12.6891 -3.86414 17.5493 TIMING: 41571500 CPU: 26738.5, 0.00926854/step Wall: 26738.5, 0.00926854/step, 21.7 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41571500 1922.9540 10346.1221 6921.3453 89.6699 -81362.8961 658.8405 0.0000 0.0000 23944.7783 -37479.1860 304.2934 -61423.9642 -37306.9107 308.1211 95.7673 133.0426 351798.2319 3.2635 3.8982 PRESSURE: 41572000 -10.2116 112.703 -108.475 112.703 289.309 386.106 -108.475 386.106 223.681 GPRESSURE: 41572000 32.4369 -2.38797 -4.77001 187.651 315.533 306.682 -128.372 610.942 206.165 PRESSAVG: 41572000 -54.9673 -14.1934 8.32652 -14.1934 39.2802 52.4628 8.32652 52.4628 -9.67294 GPRESSAVG: 41572000 -56.1162 -13.8761 6.69736 -13.2296 37.7448 52.6804 9.71047 53.4926 -9.49213 TIMING: 41572000 CPU: 26743.1, 0.00925492/step Wall: 26743.1, 0.00925492/step, 21.6668 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41572000 1889.4649 10327.9049 6878.3045 94.2808 -81405.8571 643.1043 0.0000 0.0000 24429.0433 -37143.7545 310.4475 -61572.7978 -36970.3041 307.5911 167.5927 184.7117 349887.7182 -8.4533 -9.2878 LDB: ============= START OF LOAD BALANCING ============== 26746.5 LDB: ============== END OF LOAD BALANCING =============== 26746.5 LDB: =============== DONE WITH MIGRATION ================ 26746.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26746.9 LDB: Largest compute 1184 load 0.042208 is 12.8% of average load 0.330455 LDB: Average compute 0.011273 is 3.4% of average load 0.330455 LDB: TIME 26746.9 LOAD: AVG 0.330455 MAX 0.357969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26746.9 LOAD: AVG 0.330455 MAX 0.357969 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26746.9 LOAD: AVG 0.330455 MAX 0.348084 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26746.9 LDB: =============== DONE WITH MIGRATION ================ 26746.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41572500 -68.297 103.198 -41.1164 103.198 474.438 97.9366 -41.1164 97.9366 488.638 GPRESSURE: 41572500 57.5852 3.6421 -340.499 86.7692 378.694 32.9804 -129.193 161.137 495.492 PRESSAVG: 41572500 111.182 -34.141 -38.1174 -34.141 -72.1327 49.2002 -38.1174 49.2002 -1.36103 GPRESSAVG: 41572500 110.6 -32.1307 -37.0851 -34.6897 -72.5145 49.9272 -40.0585 46.3171 -1.09523 TIMING: 41572500 CPU: 26747.8, 0.00932347/step Wall: 26747.8, 0.00932347/step, 21.826 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41572500 1851.1314 10319.9052 6811.8745 82.8183 -81668.0036 885.0501 0.0000 0.0000 24215.8349 -37501.3893 307.7380 -61717.2241 -37319.0975 308.9560 298.2596 310.5906 348927.6983 12.5628 12.3302 PRESSURE: 41573000 -587.224 353.61 -182.935 353.61 -140.915 -6.21768 -182.935 -6.21768 -100.977 GPRESSURE: 41573000 -577.043 267.982 -45.0969 541.579 -119.403 120.006 -95.1935 -5.55215 -129.663 PRESSAVG: 41573000 51.8563 -14.9465 29.4884 -14.9465 -49.5258 7.15736 29.4884 7.15736 -23.4626 GPRESSAVG: 41573000 52.0184 -15.7795 29.2488 -15.0401 -50.5819 7.36859 31.9674 6.67098 -23.3767 TIMING: 41573000 CPU: 26752.4, 0.009294/step Wall: 26752.4, 0.009294/step, 21.7557 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41573000 1922.9911 10325.2950 6930.8782 87.7328 -81376.9994 556.9089 0.0000 0.0000 24252.7160 -37300.4774 308.2067 -61553.1934 -37117.8463 308.9780 -276.3720 -275.3697 349679.3477 -7.0440 -7.3134 PRESSURE: 41573500 267.76 -62.0161 268.769 -62.0161 -159.552 -199.765 268.769 -199.765 -100.307 GPRESSURE: 41573500 165.16 -149.597 313.892 69.6931 -28.0366 -389.216 161.987 -126.004 -0.240187 PRESSAVG: 41573500 69.5251 9.5442 -11.1163 9.5442 -31.1868 -40.0918 -11.1163 -40.0918 -1.46666 GPRESSAVG: 41573500 70.3183 10.541 -11.0354 11.5462 -30.723 -41.3166 -12.0141 -39.8667 -1.73613 TIMING: 41573500 CPU: 26757, 0.009268/step Wall: 26757, 0.009268/step, 21.6935 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41573500 1899.7032 10395.9181 6946.4925 94.7650 -81688.4117 689.9484 0.0000 0.0000 24282.0438 -37379.5408 308.5794 -61661.5845 -37200.8551 308.8216 2.6339 45.6276 350274.0031 12.2906 12.6197 LDB: ============= START OF LOAD BALANCING ============== 26761.4 LDB: ============== END OF LOAD BALANCING =============== 26761.4 LDB: =============== DONE WITH MIGRATION ================ 26761.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26761.8 LDB: Largest compute 1184 load 0.042584 is 12.9% of average load 0.329893 LDB: Average compute 0.011260 is 3.4% of average load 0.329893 LDB: TIME 26761.8 LOAD: AVG 0.329893 MAX 0.361363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26761.8 LOAD: AVG 0.329893 MAX 0.361363 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26761.8 LOAD: AVG 0.329893 MAX 0.347674 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26761.8 LDB: =============== DONE WITH MIGRATION ================ 26761.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41574000 -1.2618 267.479 474.585 267.479 -408.629 -86.8393 474.585 -86.8393 -339.067 GPRESSURE: 41574000 124.1 326.848 529.376 22.5638 -376.141 -130.227 394.911 -218.412 -391.445 PRESSAVG: 41574000 25.9325 47.0129 -63.031 47.0129 -51.122 9.33363 -63.031 9.33363 20.749 GPRESSAVG: 41574000 26.9673 48.7303 -62.6219 48.7735 -52.4455 11.704 -63.1944 8.85021 22.0595 TIMING: 41574000 CPU: 26761.7, 0.0093803/step Wall: 26761.7, 0.0093803/step, 21.9551 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41574000 1957.1963 10426.4980 6854.2952 96.4172 -81500.7316 625.1705 0.0000 0.0000 24266.2028 -37274.9516 308.3781 -61541.1544 -37096.5011 310.0450 -249.6528 -214.4954 350504.2747 -1.4802 -1.1396 PRESSURE: 41574500 123.687 -92.1482 64.7802 -92.1482 118.738 -96.1963 64.7802 -96.1963 566.992 GPRESSURE: 41574500 134.342 -160.342 86.3498 -89.6445 328.171 21.0777 61.2316 -43.0943 425.133 PRESSAVG: 41574500 56.1986 34.8444 -12.4725 34.8444 -22.9366 -49.4438 -12.4725 -49.4438 -3.63456 GPRESSAVG: 41574500 56.0472 34.7098 -13.1398 33.8536 -23.5347 -49.5304 -11.7286 -48.2015 -4.69329 TIMING: 41574500 CPU: 26766.4, 0.00931188/step Wall: 26766.4, 0.00931187/step, 21.7937 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41574500 1861.2637 10422.9285 6901.2517 80.9917 -81599.0401 718.4732 0.0000 0.0000 24341.5747 -37272.5566 309.3359 -61614.1312 -37095.2608 309.5460 269.8058 295.8822 350137.8097 9.8758 9.2731 WRITING COORDINATES TO DCD FILE AT STEP 41575000 WRITING COORDINATES TO RESTART FILE AT STEP 41575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41575000 431.187 108.809 -274.369 108.809 307.907 640.042 -274.369 640.042 441.867 GPRESSURE: 41575000 512.063 177.61 -339.162 117.805 284.001 474.585 -290.589 603.807 435.623 PRESSAVG: 41575000 24.5646 24.9168 7.63446 24.9168 33.7333 7.61089 7.63446 7.61089 -30.0592 GPRESSAVG: 41575000 24.3967 23.9816 6.98472 25.5109 31.8259 7.70089 7.29687 8.17638 -27.4079 TIMING: 41575000 CPU: 26771, 0.0092874/step Wall: 26771, 0.0092874/step, 21.7351 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41575000 1904.5001 10375.5949 6924.3863 98.3877 -81523.8991 732.4543 0.0000 0.0000 24564.1571 -36924.4188 312.1645 -61488.5758 -36739.5993 310.5696 393.6537 410.5623 351164.2708 9.4129 9.6049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41575000 LDB: ============= START OF LOAD BALANCING ============== 26776.3 LDB: ============== END OF LOAD BALANCING =============== 26776.3 LDB: =============== DONE WITH MIGRATION ================ 26776.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26776.7 LDB: Largest compute 1404 load 0.040554 is 12.3% of average load 0.328581 LDB: Average compute 0.011232 is 3.4% of average load 0.328581 LDB: TIME 26776.7 LOAD: AVG 0.328581 MAX 0.349569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26776.7 LOAD: AVG 0.328581 MAX 0.349569 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26776.7 LOAD: AVG 0.328581 MAX 0.346297 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26776.7 LDB: =============== DONE WITH MIGRATION ================ 26776.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41575500 -61.7976 -92.3088 -84.0967 -92.3088 216.003 428.08 -84.0967 428.08 422.693 GPRESSURE: 41575500 38.0242 -17.7072 9.94577 -183.73 162.135 202.612 -80.4989 147.26 362.622 PRESSAVG: 41575500 33.1565 -1.26861 -3.8727 -1.26861 -1.28219 20.3941 -3.8727 20.3941 53.1124 GPRESSAVG: 41575500 33.1544 -1.10142 -4.0864 -0.0685624 0.367438 23.3296 -3.9522 21.4208 51.2491 TIMING: 41575500 CPU: 26775.7, 0.00939912/step Wall: 26775.7, 0.00939912/step, 21.9952 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41575500 1934.1730 10615.3943 6907.4484 71.1871 -81380.2937 559.4029 0.0000 0.0000 24549.5980 -36743.0901 311.9795 -61292.6880 -36581.3503 311.0406 192.2993 187.5938 351223.0039 28.3289 28.2570 PRESSURE: 41576000 -78.6786 155.28 -141.427 155.28 158.307 220.09 -141.427 220.09 12.597 GPRESSURE: 41576000 -12.7875 111.866 85.386 152.454 168.36 222.405 -102.569 285.064 -14.0612 PRESSAVG: 41576000 31.1558 -22.2333 7.46514 -22.2333 -56.7276 6.11966 7.46514 6.11966 3.68485 GPRESSAVG: 41576000 31.0339 -22.3151 9.1366 -24.4388 -57.3266 5.61694 7.01598 5.92809 3.32486 TIMING: 41576000 CPU: 26780.4, 0.00928626/step Wall: 26780.4, 0.00928626/step, 21.7299 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41576000 1860.0532 10519.4746 6873.2373 83.6422 -81349.3324 577.3775 0.0000 0.0000 24473.3236 -36962.2240 311.0102 -61435.5476 -36781.3655 311.8175 30.7418 47.1704 351775.5280 -7.2957 -7.6559 PRESSURE: 41576500 -28.8246 -319.676 125.36 -319.676 -168.481 -474.414 125.36 -474.414 160.218 GPRESSURE: 41576500 -116.697 -413.835 124.06 -175.132 -118.458 -326.205 6.03337 -378.479 204.836 PRESSAVG: 41576500 -10.8747 -26.0728 -31.8683 -26.0728 -9.11814 21.1821 -31.8683 21.1821 20.0046 GPRESSAVG: 41576500 -9.10678 -26.1597 -33.6204 -25.6271 -7.75793 20.7259 -33.2652 22.098 20.3339 TIMING: 41576500 CPU: 26785, 0.0092351/step Wall: 26785, 0.0092351/step, 21.6088 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41576500 1896.0456 10490.2557 6894.1527 94.7380 -81027.9597 475.3789 0.0000 0.0000 24503.0980 -36674.2909 311.3886 -61177.3888 -36494.9536 310.2109 -12.3625 -10.1064 351376.2767 0.0039 1.1564 LDB: ============= START OF LOAD BALANCING ============== 26791.2 LDB: ============== END OF LOAD BALANCING =============== 26791.2 LDB: =============== DONE WITH MIGRATION ================ 26791.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26791.5 LDB: Largest compute 1140 load 0.042398 is 12.9% of average load 0.327901 LDB: Average compute 0.011189 is 3.4% of average load 0.327901 LDB: TIME 26791.5 LOAD: AVG 0.327901 MAX 0.355021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26791.5 LOAD: AVG 0.327901 MAX 0.355021 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26791.5 LOAD: AVG 0.327901 MAX 0.345157 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26791.5 LDB: =============== DONE WITH MIGRATION ================ 26791.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41577000 -230.004 -10.3496 -388.603 -10.3496 -464.34 -70.6723 -388.603 -70.6723 -81.8597 GPRESSURE: 41577000 -169.051 -101.345 -361.259 -127.949 -497.697 -152.488 -139.077 -75.0497 -68.5635 PRESSAVG: 41577000 -50.8772 15.1821 -35.3635 15.1821 -0.39796 45.2234 -35.3635 45.2234 27.6055 GPRESSAVG: 41577000 -51.1026 14.7351 -33.3618 15.1894 0.840798 47.3011 -35.6331 46.4242 28.1711 TIMING: 41577000 CPU: 26789.6, 0.00926732/step Wall: 26789.6, 0.00926732/step, 21.683 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41577000 1960.8106 10446.0688 6920.2125 87.1758 -81318.1682 715.7733 0.0000 0.0000 24413.3702 -36774.7569 310.2483 -61188.1271 -36588.7150 311.7624 -258.7344 -245.1041 351743.5003 -7.8899 -7.3636 PRESSURE: 41577500 -57.7443 31.8347 8.7422 31.8347 -203.991 89.9584 8.7422 89.9584 -348.959 GPRESSURE: 41577500 -10.8099 113.968 0.556206 25.8116 -266.658 -67.971 93.5946 148.714 -285.378 PRESSAVG: 41577500 79.7421 -26.7743 14.1724 -26.7743 -27.3029 21.4779 14.1724 21.4779 9.5465 GPRESSAVG: 41577500 81.0751 -26.6225 11.0545 -25.3036 -27.1577 21.7792 15.6384 21.0995 9.18808 TIMING: 41577500 CPU: 26794.2, 0.00923999/step Wall: 26794.2, 0.00923999/step, 21.6177 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41577500 1888.8895 10449.2949 6932.7963 80.4392 -80876.6426 302.2605 0.0000 0.0000 24231.4655 -36991.4966 307.9366 -61222.9621 -36814.0976 310.1645 -203.5645 -187.6153 351748.9884 20.6619 21.0351 PRESSURE: 41578000 -88.1444 -418.924 -15.9461 -418.924 415.741 325.423 -15.9461 325.423 349.69 GPRESSURE: 41578000 -134.776 -358.586 34.1026 -469.195 402.232 227.919 -149.355 172.947 500.791 PRESSAVG: 41578000 18.0735 27.5962 64.0284 27.5962 43.5255 59.0461 64.0284 59.0461 -18.4281 GPRESSAVG: 41578000 17.4418 26.3911 64.0453 25.0586 44.8413 57.9115 63.4161 59.0472 -16.5731 TIMING: 41578000 CPU: 26798.9, 0.00933417/step Wall: 26798.9, 0.00933417/step, 21.8368 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41578000 1916.8609 10400.8845 6908.0014 81.7173 -81473.4644 728.3565 0.0000 0.0000 24490.9005 -36946.7433 311.2336 -61437.6438 -36772.0586 310.0261 225.7621 256.0825 350647.4553 14.3903 15.2367 PRESSURE: 41578500 344.158 -104.884 409.187 -104.884 -349.625 167.898 409.187 167.898 -336.956 GPRESSURE: 41578500 213.807 -227.608 341.317 101.158 -194.004 153.528 411.716 -27.6261 -327.18 PRESSAVG: 41578500 2.28611 -28.7132 22.861 -28.7132 6.37856 21.368 22.861 21.368 15.8604 GPRESSAVG: 41578500 0.445443 -29.003 21.8241 -26.0669 5.9324 23.955 23.0218 21.5603 16.2518 TIMING: 41578500 CPU: 26803.5, 0.00924817/step Wall: 26803.5, 0.00924817/step, 21.6343 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41578500 1960.8214 10608.5774 6914.6549 86.6117 -81540.6196 524.7696 0.0000 0.0000 24321.4477 -37123.7368 309.0801 -61445.1845 -36940.8629 310.3322 -114.1411 -102.4592 349877.4206 8.1750 7.5432 LDB: ============= START OF LOAD BALANCING ============== 26806 LDB: ============== END OF LOAD BALANCING =============== 26806 LDB: =============== DONE WITH MIGRATION ================ 26806 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26806.4 LDB: Largest compute 3380 load 0.039366 is 12.0% of average load 0.328862 LDB: Average compute 0.011245 is 3.4% of average load 0.328862 LDB: TIME 26806.4 LOAD: AVG 0.328862 MAX 0.352845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26806.4 LOAD: AVG 0.328862 MAX 0.352845 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26806.4 LOAD: AVG 0.328862 MAX 0.346708 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26806.4 LDB: =============== DONE WITH MIGRATION ================ 26806.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41579000 252.358 -124.4 125.247 -124.4 -389.076 -57.8655 125.247 -57.8655 -758.896 GPRESSURE: 41579000 133.199 -39.4118 237.139 -104.579 -198.237 -33.0055 174.008 -28.8276 -761.933 PRESSAVG: 41579000 29.4385 27.0364 40.892 27.0364 -9.83884 -11.4167 40.892 -11.4167 -15.5384 GPRESSAVG: 41579000 30.0775 27.6804 40.3077 25.6137 -11.641 -13.2558 39.5293 -9.5467 -15.9126 TIMING: 41579000 CPU: 26808.2, 0.0092931/step Wall: 26808.2, 0.00929311/step, 21.7381 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41579000 1872.6446 10631.1768 6943.7309 93.8251 -81688.5053 640.9291 0.0000 0.0000 24439.1344 -37067.0646 310.5757 -61506.1990 -36886.2704 310.2897 -298.5378 -275.6571 351032.2379 1.3538 0.8413 PRESSURE: 41579500 263.868 -79.3908 -120.925 -79.3908 534.145 31.9373 -120.925 31.9373 412.7 GPRESSURE: 41579500 316.203 -37.5773 -79.533 -47.9821 563.782 93.4981 -249.172 94.8245 368.087 PRESSAVG: 41579500 32.6991 -26.877 18.8732 -26.877 -10.1703 -34.5644 18.8732 -34.5644 -22.4229 GPRESSAVG: 41579500 32.2119 -26.3121 17.6645 -27.0164 -9.42772 -34.3395 19.4922 -35.126 -22.7118 TIMING: 41579500 CPU: 26812.8, 0.00928852/step Wall: 26812.8, 0.00928852/step, 21.7261 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41579500 1932.0594 10466.2586 6964.9030 84.2226 -82041.0880 1097.5250 0.0000 0.0000 24473.7613 -37022.3580 311.0157 -61496.1194 -36848.1213 310.3158 403.5710 416.0242 348421.3217 0.0353 0.0241 WRITING COORDINATES TO DCD FILE AT STEP 41580000 WRITING COORDINATES TO RESTART FILE AT STEP 41580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41580000 -319.673 30.3681 40.7543 30.3681 -129.734 101.562 40.7543 101.562 -712.191 GPRESSURE: 41580000 -219.373 46.0764 36.0292 86.7921 -104.855 199.46 -41.9295 224.699 -733.847 PRESSAVG: 41580000 77.277 71.9553 35.8204 71.9553 -128.13 43.6297 35.8204 43.6297 7.0498 GPRESSAVG: 41580000 77.8999 70.1517 36.0358 73.9233 -128.515 43.5746 36.9647 43.4091 5.46738 TIMING: 41580000 CPU: 26817.5, 0.00928186/step Wall: 26817.5, 0.00928186/step, 21.7092 hours remaining, 3877.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41580000 1875.4658 10413.2998 6886.0884 90.8357 -81657.6158 681.7298 0.0000 0.0000 24520.7500 -37189.4464 311.6129 -61710.1964 -37010.0497 310.5896 -387.1994 -352.6918 351770.5472 -14.6010 -15.0491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41580000 LDB: ============= START OF LOAD BALANCING ============== 26820.9 LDB: ============== END OF LOAD BALANCING =============== 26820.9 LDB: =============== DONE WITH MIGRATION ================ 26820.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26821.2 LDB: Largest compute 3083 load 0.041451 is 12.6% of average load 0.328750 LDB: Average compute 0.011192 is 3.4% of average load 0.328750 LDB: TIME 26821.2 LOAD: AVG 0.32875 MAX 0.353309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26821.2 LOAD: AVG 0.32875 MAX 0.353309 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26821.2 LOAD: AVG 0.32875 MAX 0.346492 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26821.2 LDB: =============== DONE WITH MIGRATION ================ 26821.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41580500 116.972 -120.738 523.786 -120.738 431.513 -141.324 523.786 -141.324 134.813 GPRESSURE: 41580500 230.002 17.0742 235.158 -146.221 369.811 44.8446 359.721 -188.194 148.413 PRESSAVG: 41580500 48.3668 45.5619 20.3576 45.5619 -43.8198 10.4904 20.3576 10.4904 -13.0646 GPRESSAVG: 41580500 49.0153 46.5793 22.7717 47.052 -44.0543 10.739 20.5068 10.3603 -13.0549 TIMING: 41580500 CPU: 26822.1, 0.00925724/step Wall: 26822.1, 0.00925724/step, 21.6504 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41580500 1886.3298 10575.3569 6958.3105 104.7186 -81498.4599 793.7697 0.0000 0.0000 24163.2003 -37016.7741 307.0691 -61179.9745 -36841.7739 310.1165 227.7657 249.4089 352086.0149 -2.8392 -2.6980 PRESSURE: 41581000 -580.331 -21.1439 199.316 -21.1439 298.446 -175.083 199.316 -175.083 -517.75 GPRESSURE: 41581000 -668.224 -180.16 144.698 -30.114 326.747 -153.128 369.955 -188.037 -393.674 PRESSAVG: 41581000 -13.9642 47.3141 -18.5222 47.3141 16.8973 90.6665 -18.5222 90.6665 29.1135 GPRESSAVG: 41581000 -13.49 48.1829 -20.0231 46.7552 15.5096 90.8516 -17.7188 91.2173 28.4055 TIMING: 41581000 CPU: 26826.7, 0.00922444/step Wall: 26826.7, 0.00922444/step, 21.5724 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41581000 1956.3714 10467.6014 6914.1166 103.7862 -81668.1915 854.9288 0.0000 0.0000 24344.2662 -37027.1210 309.3701 -61371.3871 -36850.1155 309.5217 -266.5449 -245.0502 351706.5059 10.6822 10.1417 PRESSURE: 41581500 129.671 246.096 250.379 246.096 -369.224 -140.132 250.379 -140.132 -579.327 GPRESSURE: 41581500 99.4612 194.316 307.397 319.938 -369.923 -176.944 151.912 -59.2911 -494.408 PRESSAVG: 41581500 68.8784 -0.898804 31.1472 -0.898804 -71.6202 -4.12134 31.1472 -4.12134 4.88924 GPRESSAVG: 41581500 69.188 -1.6811 32.6347 -1.33929 -70.8232 -4.39231 31.4033 -3.88129 5.66356 TIMING: 41581500 CPU: 26831.3, 0.00927226/step Wall: 26831.3, 0.00927226/step, 21.6829 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41581500 1928.3922 10474.8524 6898.6299 90.8878 -81189.0672 526.0878 0.0000 0.0000 24561.5471 -36708.6698 312.1313 -61270.2169 -36529.2936 311.2609 -272.9598 -254.9568 350967.9521 0.7158 1.3428 LDB: ============= START OF LOAD BALANCING ============== 26835.7 LDB: ============== END OF LOAD BALANCING =============== 26835.7 LDB: =============== DONE WITH MIGRATION ================ 26835.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26836 LDB: Largest compute 1986 load 0.040277 is 12.2% of average load 0.329980 LDB: Average compute 0.011247 is 3.4% of average load 0.329980 LDB: TIME 26836 LOAD: AVG 0.32998 MAX 0.352587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26836 LOAD: AVG 0.32998 MAX 0.352587 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26836 LOAD: AVG 0.32998 MAX 0.347799 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26836 LDB: =============== DONE WITH MIGRATION ================ 26836 Info: useSync: 1 useProxySync: 0 PRESSURE: 41582000 161.394 -329.4 32.742 -329.4 356.433 109.102 32.742 109.102 347.632 GPRESSURE: 41582000 210.505 -311.624 -7.72092 -242.966 317.666 227.804 -12.1627 157.343 366.181 PRESSAVG: 41582000 126.793 32.622 -15.3261 32.622 -93.0112 -3.60554 -15.3261 -3.60554 -9.63625 GPRESSAVG: 41582000 125.492 30.7256 -16.0177 31.9413 -91.6703 -3.52199 -18.8097 -4.1135 -8.22255 TIMING: 41582000 CPU: 26836, 0.00928521/step Wall: 26836, 0.00928521/step, 21.7119 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41582000 1871.3237 10387.5624 6906.0938 98.1296 -81363.1035 622.2192 0.0000 0.0000 24538.5983 -36939.1765 311.8397 -61477.7748 -36757.5304 311.2071 288.4862 298.1175 350968.6361 8.0484 8.5331 PRESSURE: 41582500 -16.9873 99.2812 119.506 99.2812 -199.214 290.106 119.506 290.106 -264.298 GPRESSURE: 41582500 156.798 104.284 -8.21456 18.7881 -315.514 214.948 212.955 102.823 -307.411 PRESSAVG: 41582500 31.4266 28.6754 -11.003 28.6754 -21.9024 -14.3189 -11.003 -14.3189 8.39081 GPRESSAVG: 41582500 32.898 27.5912 -12.6684 28.6585 -23.4239 -15.5895 -9.26141 -14.8296 7.4596 TIMING: 41582500 CPU: 26840.6, 0.00922196/step Wall: 26840.6, 0.00922196/step, 21.5627 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41582500 1890.3301 10306.2506 6905.3596 98.7549 -81499.7637 645.1617 0.0000 0.0000 24576.4828 -37077.4241 312.3211 -61653.9068 -36896.9502 310.5207 -160.1667 -155.3761 351037.7619 5.9716 5.6446 PRESSURE: 41583000 -147.886 155.104 170.977 155.104 -347.69 -308.93 170.977 -308.93 -386.824 GPRESSURE: 41583000 -150.755 151.075 136.34 59.6808 -256.804 -349.289 258.352 -192.477 -375.744 PRESSAVG: 41583000 58.9436 6.47871 23.0495 6.47871 -10.1353 -10.264 23.0495 -10.264 9.88779 GPRESSAVG: 41583000 56.4607 3.90368 23.8265 6.35258 -9.76588 -9.34196 24.0427 -12.1641 10.2182 TIMING: 41583000 CPU: 26845.2, 0.00926164/step Wall: 26845.2, 0.00926163/step, 21.6542 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41583000 1942.8314 10513.3448 6870.0557 91.5522 -81512.0324 701.3496 0.0000 0.0000 24253.8215 -37139.0772 308.2207 -61392.8987 -36957.4068 310.0606 -294.1332 -261.1007 351554.0046 19.5654 18.9710 LDB: ============= START OF LOAD BALANCING ============== 26850.5 LDB: ============== END OF LOAD BALANCING =============== 26850.5 LDB: =============== DONE WITH MIGRATION ================ 26850.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26850.9 LDB: Largest compute 3084 load 0.043800 is 13.4% of average load 0.327722 LDB: Average compute 0.011238 is 3.4% of average load 0.327722 LDB: TIME 26850.9 LOAD: AVG 0.327722 MAX 0.354889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26850.9 LOAD: AVG 0.327722 MAX 0.354889 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26850.9 LOAD: AVG 0.327722 MAX 0.345167 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26850.9 LDB: =============== DONE WITH MIGRATION ================ 26850.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41583500 304.721 -237.513 263.099 -237.513 -767.125 -103.442 263.099 -103.442 -10.7591 GPRESSURE: 41583500 262.375 -183.956 135.285 -48.3485 -656.002 -53.4679 382.596 -90.2631 -40.5687 PRESSAVG: 41583500 17.8526 22.8877 -61.3962 22.8877 -73.189 -47.5076 -61.3962 -47.5076 -5.60111 GPRESSAVG: 41583500 19.8668 23.0297 -60.6519 22.6119 -73.0758 -48.1438 -62.0897 -46.7411 -5.48996 TIMING: 41583500 CPU: 26849.9, 0.00930605/step Wall: 26849.9, 0.00930605/step, 21.7568 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41583500 1941.0297 10331.4545 6943.4733 96.7907 -81401.9228 484.7779 0.0000 0.0000 24353.2293 -37251.1673 309.4840 -61604.3966 -37072.8882 309.2007 -157.7212 -144.7318 351229.7581 -20.3125 -19.5663 PRESSURE: 41584000 -124.973 353.459 -269.38 353.459 -16.7315 102.758 -269.38 102.758 -303.827 GPRESSURE: 41584000 -199.17 327.417 -223.036 320.059 8.41261 196.397 -129.146 32.6218 -155.569 PRESSAVG: 41584000 12.2839 6.9842 -4.29739 6.9842 -53.9945 48.3243 -4.29739 48.3243 -10.0924 GPRESSAVG: 41584000 13.8284 7.11455 -5.87321 5.94987 -53.2534 50.6571 -3.11555 48.4606 -8.52434 TIMING: 41584000 CPU: 26854.5, 0.00926769/step Wall: 26854.5, 0.00926769/step, 21.6658 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41584000 1903.3798 10454.2958 6916.7821 89.7381 -81588.7864 680.0680 0.0000 0.0000 24238.4534 -37306.0693 308.0254 -61544.5227 -37137.5243 309.2316 -148.5103 -115.4420 351334.6514 -17.2676 -15.9831 PRESSURE: 41584500 -238.225 105.571 107.877 105.571 -458.125 -484.536 107.877 -484.536 369.126 GPRESSURE: 41584500 -301.901 -10.2367 69.5738 50.3713 -383.165 -267.04 53.6389 -374.624 401.015 PRESSAVG: 41584500 -3.94081 -30.5847 22.3135 -30.5847 29.5034 24.5213 22.3135 24.5213 -5.64359 GPRESSAVG: 41584500 -3.85255 -28.2468 22.7177 -30.4898 28.5878 25.0587 21.7965 24.0568 -6.69298 TIMING: 41584500 CPU: 26859.2, 0.00932572/step Wall: 26859.2, 0.00932571/step, 21.8002 hours remaining, 3877.394531 MB of memory in use. ENERGY: 41584500 1879.1073 10400.0424 6919.8839 97.3361 -81568.5351 645.0779 0.0000 0.0000 24341.8235 -37285.2639 309.3391 -61627.0874 -37113.0510 308.8262 -109.0746 -94.6836 349921.1547 6.6397 6.0141 LDB: ============= START OF LOAD BALANCING ============== 26865.4 LDB: ============== END OF LOAD BALANCING =============== 26865.4 LDB: =============== DONE WITH MIGRATION ================ 26865.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26865.8 LDB: Largest compute 1184 load 0.041971 is 12.8% of average load 0.328287 LDB: Average compute 0.011212 is 3.4% of average load 0.328287 LDB: TIME 26865.8 LOAD: AVG 0.328287 MAX 0.354578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3877.39 MB LDB: TIME 26865.8 LOAD: AVG 0.328287 MAX 0.354578 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: TIME 26865.8 LOAD: AVG 0.328287 MAX 0.345733 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3877.39 MB LDB: ============== END OF LOAD BALANCING =============== 26865.8 LDB: =============== DONE WITH MIGRATION ================ 26865.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41585000 WRITING COORDINATES TO RESTART FILE AT STEP 41585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41585000 -192.968 369.663 -279.42 369.663 -191.409 115.191 -279.42 115.191 -156.968 GPRESSURE: 41585000 -208.447 280.916 -202.203 251.5 -231.637 73.5585 -328.228 -10.6936 -47.717 PRESSAVG: 41585000 83.7018 11.3999 -48.8043 11.3999 -58.3633 -10.2987 -48.8043 -10.2987 -33.1938 GPRESSAVG: 41585000 82.3288 9.14573 -48.8843 13.6561 -57.7283 -9.98765 -47.3009 -9.69475 -33.5748 TIMING: 41585000 CPU: 26863.9, 0.00941809/step Wall: 26863.9, 0.0094181/step, 22.0148 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41585000 1880.7604 10448.3640 6884.3250 77.4605 -81510.5845 726.7826 0.0000 0.0000 24338.9049 -37153.9872 309.3020 -61492.8921 -36967.9173 309.5624 -180.4484 -162.6004 351577.1867 -2.6184 -2.9915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41585000 PRESSURE: 41585500 -1158.58 78.8054 221.528 78.8054 -629.179 -218.198 221.528 -218.198 -290.476 GPRESSURE: 41585500 -1232.28 41.2098 164.916 -47.1628 -566.409 -183.106 355.033 -68.1542 -257.188 PRESSAVG: 41585500 -30.9393 42.3321 5.37527 42.3321 40.6218 0.0359906 5.37527 0.0359906 6.74005 GPRESSAVG: 41585500 -33.4764 43.7308 5.55709 42.613 42.1909 -1.42955 6.83869 2.53171 6.17231 TIMING: 41585500 CPU: 26868.5, 0.00929076/step Wall: 26868.5, 0.00929076/step, 21.7159 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41585500 1941.0276 10667.8072 6888.9590 96.5465 -81543.2744 605.7821 0.0000 0.0000 24480.4588 -36862.6932 311.1009 -61343.1519 -36685.5657 310.1332 -692.7435 -685.2935 351174.8917 5.4742 4.9623 PRESSURE: 41586000 -70.5539 -22.5028 229.162 -22.5028 476.263 -39.0451 229.162 -39.0451 -205.744 GPRESSURE: 41586000 -16.0222 -176.493 278.626 1.65994 402.411 -20.4371 101.308 -57.7 -157.5 PRESSAVG: 41586000 -51.9713 -40.6678 -2.06318 -40.6678 31.6301 8.89006 -2.06318 8.89006 -35.5384 GPRESSAVG: 41586000 -50.8943 -39.9272 -2.80851 -42.8679 30.5613 11.3752 -5.68097 7.62098 -36.5395 TIMING: 41586000 CPU: 26873.2, 0.00930203/step Wall: 26873.2, 0.00930203/step, 21.7409 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41586000 1914.0439 10464.8184 6932.2673 82.2698 -81549.8880 819.1581 0.0000 0.0000 24452.1178 -36885.2126 310.7407 -61337.3304 -36688.8219 311.5562 66.6551 76.2963 351198.7383 -18.6265 -18.9575 PRESSURE: 41586500 5.86278 -11.35 -83.9095 -11.35 864.606 -648.787 -83.9095 -648.787 148.042 GPRESSURE: 41586500 143.904 95.9452 -123.828 -53.2006 683.337 -621.853 -10.3086 -577.208 192.545 PRESSAVG: 41586500 -63.2054 -28.7896 25.9642 -28.7896 63.6427 18.4723 25.9642 18.4723 5.61619 GPRESSAVG: 41586500 -61.2956 -29.2847 25.578 -29.2359 63.0065 18.0908 27.8635 19.7054 4.539 TIMING: 41586500 CPU: 26877.8, 0.00924699/step Wall: 26877.8, 0.00924699/step, 21.611 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41586500 1826.1925 10502.3086 6876.9439 88.2273 -81600.0053 897.1788 0.0000 0.0000 24360.6237 -37048.5305 309.5780 -61409.1542 -36864.8479 310.3006 339.5037 339.9287 351778.2510 2.0178 2.0833 LDB: ============= START OF LOAD BALANCING ============== 26880.3 LDB: ============== END OF LOAD BALANCING =============== 26880.3 LDB: =============== DONE WITH MIGRATION ================ 26880.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26880.6 LDB: Largest compute 1184 load 0.041404 is 12.6% of average load 0.329738 LDB: Average compute 0.011232 is 3.4% of average load 0.329738 LDB: TIME 26880.6 LOAD: AVG 0.329738 MAX 0.351691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 26880.7 LOAD: AVG 0.329738 MAX 0.351691 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 26880.7 LOAD: AVG 0.329738 MAX 0.347611 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 26880.7 LDB: =============== DONE WITH MIGRATION ================ 26880.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41587000 43.3505 277.046 145.046 277.046 174.238 -47.2924 145.046 -47.2924 478.75 GPRESSURE: 41587000 0.341878 227.346 97.1362 299.201 131.107 -155.944 -24.1662 -100.792 621.834 PRESSAVG: 41587000 -56.6142 -14.5214 26.5792 -14.5214 18.9981 -25.5385 26.5792 -25.5385 -16.0736 GPRESSAVG: 41587000 -57.7543 -13.4125 27.7453 -13.266 19.899 -25.7662 27.286 -23.8471 -15.1388 TIMING: 41587000 CPU: 26882.5, 0.00933768/step Wall: 26882.5, 0.00933768/step, 21.8216 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41587000 1896.7401 10481.6240 6909.5636 85.8454 -81400.1840 478.9385 0.0000 0.0000 24371.3003 -37176.1721 309.7137 -61547.4725 -37006.6902 310.1708 232.1128 251.0942 350012.7951 -17.8966 -17.6647 PRESSURE: 41587500 -156.166 351.557 23.6132 351.557 167.007 182.466 23.6132 182.466 -151.279 GPRESSURE: 41587500 -18.6451 228.082 -65.6268 368.017 76.4242 126.444 -27.1694 -21.2248 -169.194 PRESSAVG: 41587500 17.2189 26.9558 22.4562 26.9558 -29.9545 -2.18143 22.4562 -2.18143 -3.78877 GPRESSAVG: 41587500 18.3525 25.5082 24.031 24.317 -30.0504 -4.35879 23.6304 -3.17489 -4.87832 TIMING: 41587500 CPU: 26887.1, 0.00926219/step Wall: 26887.1, 0.00926219/step, 21.6439 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41587500 1906.5182 10601.7835 6889.7919 88.5118 -81518.3046 694.1929 0.0000 0.0000 24163.5614 -37173.9449 307.0737 -61337.5063 -37001.7146 309.8155 -46.8126 -37.1385 350231.4692 -5.5081 -5.5254 PRESSURE: 41588000 -471.981 34.6092 -86.4356 34.6092 -150.818 1.85942 -86.4356 1.85942 35.721 GPRESSURE: 41588000 -319.212 -31.1397 -137.934 -93.6015 -114.215 -169.586 -248.526 -30.456 -116.941 PRESSAVG: 41588000 -24.6335 -12.7207 14.6972 -12.7207 -34.9242 6.63219 14.6972 6.63219 -22.266 GPRESSAVG: 41588000 -23.7375 -12.3449 13.7487 -14.0891 -34.347 6.5185 15.812 6.67943 -22.9446 TIMING: 41588000 CPU: 26891.8, 0.00929178/step Wall: 26891.8, 0.00929178/step, 21.7118 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41588000 1854.4294 10479.5496 6928.0108 93.8880 -81420.9357 456.7032 0.0000 0.0000 24444.7867 -37163.5679 310.6475 -61608.3546 -36978.1579 309.4441 -195.6925 -183.4560 350203.4572 -27.2746 -27.0097 LDB: ============= START OF LOAD BALANCING ============== 26895.1 LDB: ============== END OF LOAD BALANCING =============== 26895.1 LDB: =============== DONE WITH MIGRATION ================ 26895.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26895.5 LDB: Largest compute 166 load 0.041845 is 12.7% of average load 0.329042 LDB: Average compute 0.011221 is 3.4% of average load 0.329042 LDB: TIME 26895.5 LOAD: AVG 0.329042 MAX 0.358169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 26895.5 LOAD: AVG 0.329042 MAX 0.358169 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 26895.5 LOAD: AVG 0.329042 MAX 0.346884 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 26895.5 LDB: =============== DONE WITH MIGRATION ================ 26895.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41588500 -17.0351 82.5174 -247.197 82.5174 -385.884 -227.059 -247.197 -227.059 -119.582 GPRESSURE: 41588500 16.6408 163.741 -239.759 103.358 -263.085 -127.32 -182.522 -272.196 -211.467 PRESSAVG: 41588500 46.3439 9.02554 -21.6312 9.02554 -48.8729 9.15319 -21.6312 9.15319 26.9209 GPRESSAVG: 41588500 44.8464 8.99868 -20.3015 8.82891 -46.651 10.742 -21.5652 7.34705 28.1731 TIMING: 41588500 CPU: 26896.4, 0.00927706/step Wall: 26896.4, 0.00927706/step, 21.6761 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41588500 1912.5539 10437.4059 6952.0893 96.1780 -81407.5365 514.1934 0.0000 0.0000 24334.1148 -37161.0012 309.2411 -61495.1161 -36980.7992 310.1990 -174.1672 -152.6371 350408.8205 8.1307 8.7895 PRESSURE: 41589000 -66.4968 235.978 -410.638 235.978 -229.791 -222.365 -410.638 -222.365 46.2994 GPRESSURE: 41589000 -56.0849 175.014 -401.929 179.529 -235.782 -225.921 -274.646 -184.515 81.4474 PRESSAVG: 41589000 35.9333 3.9639 16.7807 3.9639 -11.9455 -30.4514 16.7807 -30.4514 -9.88622 GPRESSAVG: 41589000 36.8928 3.84019 16.3321 3.12843 -11.3094 -28.8863 18.4838 -30.6397 -9.35216 TIMING: 41589000 CPU: 26901.1, 0.00930729/step Wall: 26901.1, 0.00930729/step, 21.7454 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41589000 1916.7173 10382.1380 6846.9324 94.8421 -81572.0051 754.4635 0.0000 0.0000 24412.3554 -37164.5564 310.2354 -61576.9118 -36982.9733 309.9143 -83.3295 -70.1397 350851.2798 4.7005 5.4104 PRESSURE: 41589500 111.003 47.0115 -22.5282 47.0115 74.8346 -30.0892 -22.5282 -30.0892 395.796 GPRESSURE: 41589500 68.6816 5.20558 -84.8879 85.0227 149.362 -204.462 -54.5807 -142.264 380.446 PRESSAVG: 41589500 -11.4553 44.9019 8.81675 44.9019 -28.6299 -16.3161 8.81675 -16.3161 -2.32589 GPRESSAVG: 41589500 -10.7516 46.015 9.36556 46.0999 -28.5188 -15.5756 6.77422 -13.897 -2.55581 TIMING: 41589500 CPU: 26905.7, 0.00928641/step Wall: 26905.7, 0.00928641/step, 21.6954 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41589500 1918.5804 10487.8460 6855.1393 89.9387 -81714.2931 759.1534 0.0000 0.0000 24513.5908 -37090.0445 311.5219 -61603.6353 -36914.5065 309.3802 193.8777 199.4966 349712.9285 -14.1370 -13.9421 LDB: ============= START OF LOAD BALANCING ============== 26910 LDB: ============== END OF LOAD BALANCING =============== 26910 LDB: =============== DONE WITH MIGRATION ================ 26910 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26910.4 LDB: Largest compute 3369 load 0.041002 is 12.5% of average load 0.327881 LDB: Average compute 0.011196 is 3.4% of average load 0.327881 LDB: TIME 26910.4 LOAD: AVG 0.327881 MAX 0.357062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 26910.4 LOAD: AVG 0.327881 MAX 0.357062 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 26910.4 LOAD: AVG 0.327881 MAX 0.345592 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 26910.4 LDB: =============== DONE WITH MIGRATION ================ 26910.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41590000 WRITING COORDINATES TO RESTART FILE AT STEP 41590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41590000 109.397 -163.476 -7.11084 -163.476 -618.053 55.2662 -7.11084 55.2662 55.6621 GPRESSURE: 41590000 176.956 -94.7201 -115.91 -208.904 -505.602 121.338 12.0568 124.38 -56.2899 PRESSAVG: 41590000 -84.5223 15.4045 -36.4001 15.4045 24.4666 -32.5814 -36.4001 -32.5814 -5.06537 GPRESSAVG: 41590000 -85.2627 16.0024 -37.3524 15.703 23.9693 -31.9544 -36.6114 -33.6425 -3.12501 TIMING: 41590000 CPU: 26910.4, 0.00946645/step Wall: 26910.4, 0.00946645/step, 22.1147 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41590000 1906.1946 10472.5166 6884.9257 95.6417 -81360.8679 635.9908 0.0000 0.0000 24206.5827 -37159.0158 307.6204 -61365.5985 -36981.8191 309.1102 -150.9980 -128.3120 351592.1393 -21.7070 -21.4728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41590000 PRESSURE: 41590500 466.458 -149.884 -269.699 -149.884 -45.2232 -200.577 -269.699 -200.577 -694.108 GPRESSURE: 41590500 413.147 -256.848 -174.073 -75.5701 12.4619 -298.499 -75.2097 -29.3042 -580.795 PRESSAVG: 41590500 18.4557 -11.5853 -8.43906 -11.5853 -19.8419 -52.8702 -8.43906 -52.8702 -25.3756 GPRESSAVG: 41590500 20.0939 -14.3431 -6.49948 -11.6354 -21.2074 -53.4008 -9.65125 -49.324 -24.1962 TIMING: 41590500 CPU: 26915.1, 0.00929254/step Wall: 26915.1, 0.00929254/step, 21.7071 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41590500 1884.7734 10471.4295 6863.6800 104.3369 -81404.8384 695.2029 0.0000 0.0000 24450.3380 -36935.0778 310.7181 -61385.4158 -36768.3547 310.2833 -90.9578 -51.7288 351156.0835 -8.9206 -8.4366 PRESSURE: 41591000 95.1221 72.0752 -1.0385 72.0752 92.6698 -242.56 -1.0385 -242.56 -244.763 GPRESSURE: 41591000 280.828 169.146 -96.8299 1.40375 68.962 -101.726 -160.713 -202.887 -357.806 PRESSAVG: 41591000 4.93691 -46.8331 29.2174 -46.8331 -17.8139 -44.9361 29.2174 -44.9361 16.9061 GPRESSAVG: 41591000 3.9281 -47.6249 28.2189 -46.3838 -17.2998 -45.3918 28.6917 -43.297 16.4847 TIMING: 41591000 CPU: 26919.7, 0.00928451/step Wall: 26919.7, 0.00928451/step, 21.6871 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41591000 1886.5190 10444.4672 6859.8487 96.7007 -81215.7111 512.7574 0.0000 0.0000 24186.6915 -37228.7267 307.3676 -61415.4182 -37057.4340 309.5711 -18.9905 -2.6721 351587.6692 1.3430 1.0377 LDB: ============= START OF LOAD BALANCING ============== 26925 LDB: ============== END OF LOAD BALANCING =============== 26925 LDB: =============== DONE WITH MIGRATION ================ 26925 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26925.3 LDB: Largest compute 282 load 0.040750 is 12.4% of average load 0.327714 LDB: Average compute 0.011191 is 3.4% of average load 0.327714 LDB: TIME 26925.3 LOAD: AVG 0.327714 MAX 0.355366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 26925.3 LOAD: AVG 0.327714 MAX 0.355366 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 26925.3 LOAD: AVG 0.327714 MAX 0.344678 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 26925.3 LDB: =============== DONE WITH MIGRATION ================ 26925.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41591500 -153.006 -371.152 176.364 -371.152 -191.294 -57.7927 176.364 -57.7927 259.085 GPRESSURE: 41591500 -97.0409 -263.12 81.5874 -202.998 -173.948 67.9168 11.7956 -73.3989 238.815 PRESSAVG: 41591500 37.2411 -9.11354 11.0017 -9.11354 -51.0253 44.9582 11.0017 44.9582 -1.33176 GPRESSAVG: 41591500 37.6589 -9.41112 10.8058 -5.64179 -53.8209 44.9427 12.0168 44.0352 0.64239 TIMING: 41591500 CPU: 26924.4, 0.009303/step Wall: 26924.4, 0.009303/step, 21.729 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41591500 1868.6430 10526.7679 6920.7193 90.4456 -81459.1582 706.7590 0.0000 0.0000 24425.1893 -36920.6341 310.3985 -61345.8234 -36748.0013 309.7656 -28.4048 -10.7248 352635.1271 -5.0387 -5.1732 PRESSURE: 41592000 714.112 149.286 -24.5743 149.286 36.3021 -190.803 -24.5743 -190.803 -285.608 GPRESSURE: 41592000 541.283 210.225 -3.38313 130.685 287.005 -76.1804 -170.715 55.0149 -329.679 PRESSAVG: 41592000 21.8361 -23.4026 -24.672 -23.4026 43.3823 -17.6359 -24.672 -17.6359 7.17061 GPRESSAVG: 41592000 21.3929 -21.7025 -22.919 -23.476 44.076 -16.6029 -26.5761 -19.0799 6.10334 TIMING: 41592000 CPU: 26929, 0.00928176/step Wall: 26929, 0.00928176/step, 21.6781 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41592000 1938.5645 10549.2583 6940.2130 107.3609 -81601.2240 682.9645 0.0000 0.0000 24578.0406 -36804.8220 312.3409 -61382.8626 -36622.6338 311.4817 154.9352 166.2029 350853.5122 24.1297 23.8574 PRESSURE: 41592500 216.693 -49.6 -342.145 -49.6 -221.169 557.023 -342.145 557.023 -394.122 GPRESSURE: 41592500 108.568 -101.033 -405.18 76.1034 -208.612 563.999 -323.523 442.433 -265.745 PRESSAVG: 41592500 -2.32778 16.227 26.2438 16.227 -14.2266 -11.4457 26.2438 -11.4457 6.79095 GPRESSAVG: 41592500 -0.925378 14.4003 26.1211 19.0204 -13.4797 -12.7013 26.993 -9.74463 6.32413 TIMING: 41592500 CPU: 26933.7, 0.00928894/step Wall: 26933.7, 0.00928894/step, 21.6935 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41592500 1901.3368 10676.1114 6934.7277 89.8112 -81456.3548 643.2634 0.0000 0.0000 24568.0877 -36643.0167 312.2145 -61211.1044 -36468.7702 312.2223 -132.8664 -121.9296 350272.2837 -3.2545 -2.6937 LDB: ============= START OF LOAD BALANCING ============== 26939.8 LDB: ============== END OF LOAD BALANCING =============== 26939.8 LDB: =============== DONE WITH MIGRATION ================ 26939.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26940.2 LDB: Largest compute 1184 load 0.040823 is 12.4% of average load 0.328167 LDB: Average compute 0.011214 is 3.4% of average load 0.328167 LDB: TIME 26940.2 LOAD: AVG 0.328167 MAX 0.351439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 26940.2 LOAD: AVG 0.328167 MAX 0.351439 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 26940.2 LOAD: AVG 0.328167 MAX 0.345367 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 26940.2 LDB: =============== DONE WITH MIGRATION ================ 26940.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41593000 -94.9996 48.8323 169.61 48.8323 -202.189 19.1906 169.61 19.1906 199.428 GPRESSURE: 41593000 -46.8415 -85.4863 203.551 155.425 -167.641 -13.8422 75.8451 95.6667 153.027 PRESSAVG: 41593000 29.5218 18.0994 -58.5902 18.0994 -23.9321 52.1186 -58.5902 52.1186 30.3986 GPRESSAVG: 41593000 29.009 17.4431 -57.5098 19.0895 -23.295 51.8569 -58.812 52.8852 28.0205 TIMING: 41593000 CPU: 26938.3, 0.0093116/step Wall: 26938.3, 0.0093116/step, 21.7452 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41593000 1876.8433 10459.0056 6934.5304 111.5986 -81391.0600 618.7783 0.0000 0.0000 24370.3425 -37019.9613 309.7015 -61390.3038 -36844.2259 310.9265 -32.5869 -20.4852 350953.6836 11.9961 11.2448 PRESSURE: 41593500 -668.395 -218.027 -13.2468 -218.027 -320.576 23.5529 -13.2468 23.5529 181.943 GPRESSURE: 41593500 -579.177 -263.081 -17.254 -215.77 -258.727 134.385 -92.4107 -16.8864 144.97 PRESSAVG: 41593500 20.6405 -14.0429 26.8413 -14.0429 -95.9213 14.9691 26.8413 14.9691 26.9106 GPRESSAVG: 41593500 18.741 -12.6117 27.5257 -17.002 -94.3448 16.3706 25.5581 14.0419 27.5641 TIMING: 41593500 CPU: 26942.9, 0.00925558/step Wall: 26942.9, 0.00925558/step, 21.6131 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41593500 1880.7179 10506.5461 6982.2464 77.6573 -81724.5608 736.4518 0.0000 0.0000 24336.5284 -37204.4128 309.2718 -61540.9412 -37029.0908 309.9226 -269.0094 -230.9777 350480.2632 -16.1234 -16.0132 PRESSURE: 41594000 -260.927 -100.019 472.038 -100.019 -389.674 292.648 472.038 292.648 -250.271 GPRESSURE: 41594000 -394.467 -64.6998 441.52 -73.9318 -336.408 523.538 342.876 227.55 -153.477 PRESSAVG: 41594000 8.6839 -0.766952 21.4108 -0.766952 -33.106 -25.2496 21.4108 -25.2496 25.3736 GPRESSAVG: 41594000 7.8042 -0.682476 22.1226 0.439455 -33.2672 -26.3923 19.0206 -24.0345 24.2582 TIMING: 41594000 CPU: 26947.6, 0.00927638/step Wall: 26947.6, 0.00927638/step, 21.6603 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41594000 1897.3973 10493.6307 6921.8389 89.1459 -81272.6211 308.6027 0.0000 0.0000 24173.7254 -37388.2803 307.2028 -61562.0057 -37213.6753 308.9782 -300.2910 -294.7840 350496.2233 0.3172 -0.4016 PRESSURE: 41594500 -86.9371 197.001 291.719 197.001 206.578 231.772 291.719 231.772 278.387 GPRESSURE: 41594500 -30.0968 38.3128 163.822 125.498 238.562 166.563 287.497 235.316 247.356 PRESSAVG: 41594500 -25.0339 75.1729 -23.2369 75.1729 12.9997 -40.3137 -23.2369 -40.3137 -47.0859 GPRESSAVG: 41594500 -25.568 75.2963 -24.1076 75.6783 12.5323 -41.4015 -22.4283 -40.2803 -47.1431 TIMING: 41594500 CPU: 26952.2, 0.00935091/step Wall: 26952.2, 0.00935091/step, 21.8331 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41594500 1861.2135 10312.2148 6933.7030 85.1050 -81603.6732 706.3474 0.0000 0.0000 24399.0902 -37305.9993 310.0668 -61705.0895 -37118.9774 308.6674 132.6758 151.9406 350532.3354 -19.7067 -20.0596 LDB: ============= START OF LOAD BALANCING ============== 26954.7 LDB: ============== END OF LOAD BALANCING =============== 26954.7 LDB: =============== DONE WITH MIGRATION ================ 26954.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26955.1 LDB: Largest compute 1140 load 0.042999 is 13.1% of average load 0.328463 LDB: Average compute 0.011214 is 3.4% of average load 0.328463 LDB: TIME 26955.1 LOAD: AVG 0.328463 MAX 0.357869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 26955.1 LOAD: AVG 0.328463 MAX 0.357869 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 26955.1 LOAD: AVG 0.328463 MAX 0.346203 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 26955.1 LDB: =============== DONE WITH MIGRATION ================ 26955.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41595000 WRITING COORDINATES TO RESTART FILE AT STEP 41595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41595000 236.735 -14.7244 142.609 -14.7244 -509.092 132.602 142.609 132.602 -304.607 GPRESSURE: 41595000 132.985 -3.80168 -98.0275 -233.445 -346.876 119.222 87.7151 200.361 -326.228 PRESSAVG: 41595000 27.2341 4.30499 44.5396 4.30499 -8.25959 -19.262 44.5396 -19.262 28.7131 GPRESSAVG: 41595000 26.8587 3.5058 42.7554 3.83199 -7.09034 -19.908 45.553 -21.1965 28.2988 TIMING: 41595000 CPU: 26957, 0.00940673/step Wall: 26957, 0.00940673/step, 21.9621 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41595000 1935.4495 10308.7705 6873.8281 92.2527 -81479.8100 679.3635 0.0000 0.0000 24418.1441 -37172.0015 310.3090 -61590.1456 -36994.8562 309.3594 -192.3213 -180.0399 350518.6184 15.8959 16.0224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41595000 PRESSURE: 41595500 -135.54 86.2528 -44.6021 86.2528 -475.471 -575.949 -44.6021 -575.949 -216.213 GPRESSURE: 41595500 12.8086 -27.2664 6.00241 157.517 -471.922 -416.327 85.2207 -406.169 -302.339 PRESSAVG: 41595500 -3.49965 -17.8459 56.8056 -17.8459 -56.0344 -8.77661 56.8056 -8.77661 7.35666 GPRESSAVG: 41595500 -3.31347 -17.9242 57.0953 -16.4227 -56.0691 -9.0699 58.1964 -9.32408 6.02546 TIMING: 41595500 CPU: 26961.6, 0.00927531/step Wall: 26961.6, 0.00927531/step, 21.654 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41595500 1907.9238 10413.2100 6915.6669 89.3151 -81487.6935 651.3431 0.0000 0.0000 24387.6562 -37122.5783 309.9215 -61510.2346 -36952.7794 309.6370 -275.7413 -253.8173 350569.5013 -17.3925 -17.7857 PRESSURE: 41596000 -516.315 285.454 -427.797 285.454 -283.85 -205.489 -427.797 -205.489 -72.2493 GPRESSURE: 41596000 -444.14 304.779 -320.115 292.597 -445.723 -196.045 -393.669 -172.022 56.9699 PRESSAVG: 41596000 -9.74107 -12.4825 91.9232 -12.4825 33.0305 74.4403 91.9232 74.4403 26.9643 GPRESSAVG: 41596000 -10.2785 -12.8381 93.0785 -13.8344 33.5874 72.8605 91.3062 75.106 27.0907 TIMING: 41596000 CPU: 26966.2, 0.00927377/step Wall: 26966.2, 0.00927377/step, 21.6491 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41596000 1894.2805 10415.1033 6891.0908 88.2210 -81075.3578 379.4949 0.0000 0.0000 24281.0717 -37126.0956 308.5670 -61407.1674 -36951.7023 309.9256 -290.8047 -277.6311 351463.4339 16.7512 16.7999 LDB: ============= START OF LOAD BALANCING ============== 26969.6 LDB: ============== END OF LOAD BALANCING =============== 26969.6 LDB: =============== DONE WITH MIGRATION ================ 26969.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26970 LDB: Largest compute 1140 load 0.041268 is 12.6% of average load 0.327711 LDB: Average compute 0.011227 is 3.4% of average load 0.327711 LDB: TIME 26970 LOAD: AVG 0.327711 MAX 0.35233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 26970 LOAD: AVG 0.327711 MAX 0.35233 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 26970 LOAD: AVG 0.327711 MAX 0.344711 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 26970 LDB: =============== DONE WITH MIGRATION ================ 26970 Info: useSync: 1 useProxySync: 0 PRESSURE: 41596500 301.106 108.727 -249.924 108.727 426.224 258.492 -249.924 258.492 -286.072 GPRESSURE: 41596500 257.129 114.096 -151.2 112.07 427.302 194.547 -183.827 435.511 -270.229 PRESSAVG: 41596500 19.6232 14.7219 13.6497 14.7219 21.4834 23.4995 13.6497 23.4995 -45.454 GPRESSAVG: 41596500 19.6635 14.087 11.712 14.944 21.1628 24.0228 14.952 22.3052 -45.9764 TIMING: 41596500 CPU: 26970.9, 0.00929547/step Wall: 26970.9, 0.00929547/step, 21.6985 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41596500 1872.3200 10387.0675 6957.2691 95.8311 -81346.2860 584.6739 0.0000 0.0000 24666.9582 -36782.1662 313.4709 -61449.1244 -36608.3950 310.3682 147.0861 138.0673 350795.7971 -1.4491 -1.7167 PRESSURE: 41597000 -343.078 215.249 40.8759 215.249 -406.469 -77.3867 40.8759 -77.3867 -324.605 GPRESSURE: 41597000 -330.116 194.891 23.741 253.059 -324.949 6.87678 221.841 -9.66132 -437.989 PRESSAVG: 41597000 30.9617 -3.62905 -9.01446 -3.62905 -45.5516 60.2559 -9.01446 60.2559 -7.57333 GPRESSAVG: 41597000 31.1939 -2.23283 -9.54296 -4.79334 -45.526 58.1735 -11.3106 63.3767 -8.78401 TIMING: 41597000 CPU: 26975.5, 0.00933013/step Wall: 26975.5, 0.00933013/step, 21.7781 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41597000 1932.9843 10434.2443 6926.4591 94.1550 -81139.5227 543.1698 0.0000 0.0000 24364.2403 -36844.2699 309.6239 -61208.5102 -36673.0496 312.1099 -358.0507 -364.3514 350545.7654 -7.3877 -7.7054 PRESSURE: 41597500 81.4945 -82.8757 39.5332 -82.8757 673.722 7.83742 39.5332 7.83742 -173.396 GPRESSURE: 41597500 104.495 -160.564 65.8028 0.17183 624.637 -30.4998 -51.4118 -93.1756 -92.5094 PRESSAVG: 41597500 42.728 -79.7103 -30.6103 -79.7103 -58.3561 37.3061 -30.6103 37.3061 3.40272 GPRESSAVG: 41597500 42.6841 -79.3983 -32.8486 -77.7037 -58.7275 37.4652 -28.6761 36.3168 3.96471 TIMING: 41597500 CPU: 26980.2, 0.00929806/step Wall: 26980.2, 0.00929806/step, 21.7019 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41597500 1935.4714 10443.5858 6908.2220 105.1814 -81426.2127 709.7574 0.0000 0.0000 24675.7872 -36648.2074 313.5831 -61323.9946 -36481.3082 310.9183 193.9399 212.2074 349150.7314 -4.0751 -4.0262 LDB: ============= START OF LOAD BALANCING ============== 26984.5 LDB: ============== END OF LOAD BALANCING =============== 26984.5 LDB: =============== DONE WITH MIGRATION ================ 26984.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26984.9 LDB: Largest compute 3084 load 0.040443 is 12.3% of average load 0.329337 LDB: Average compute 0.011235 is 3.4% of average load 0.329337 LDB: TIME 26984.9 LOAD: AVG 0.329337 MAX 0.354987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 26984.9 LOAD: AVG 0.329337 MAX 0.354987 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 26984.9 LOAD: AVG 0.329337 MAX 0.347248 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 26984.9 LDB: =============== DONE WITH MIGRATION ================ 26984.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41598000 -78.0313 -108.442 97.5927 -108.442 103.838 -292.963 97.5927 -292.963 109.93 GPRESSURE: 41598000 38.3093 -2.27017 -23.793 -95.1882 7.40837 -232.413 -23.7257 -73.5089 154.26 PRESSAVG: 41598000 6.47256 -15.0011 -5.02148 -15.0011 -20.7866 -3.33149 -5.02148 -3.33149 13.5242 GPRESSAVG: 41598000 8.21779 -13.6605 -3.41347 -15.4426 -21.0135 -2.41008 -8.0984 -3.18024 12.3725 TIMING: 41598000 CPU: 26984.9, 0.00934257/step Wall: 26984.9, 0.00934257/step, 21.8045 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41598000 1922.0949 10424.6416 6858.5269 89.9079 -81539.9982 775.9125 0.0000 0.0000 24729.3079 -36739.6064 314.2633 -61468.9143 -36566.0536 312.8978 45.2458 66.6592 349627.5038 -0.2633 -0.1411 PRESSURE: 41598500 -30.5771 44.1923 90.9195 44.1923 294.603 -437.275 90.9195 -437.275 -337.135 GPRESSURE: 41598500 94.9687 -128.22 -17.2862 11.7784 350.84 -484.736 -66.5435 -330.684 -438.661 PRESSAVG: 41598500 27.1016 14.2754 16.5313 14.2754 11.6383 42.1737 16.5313 42.1737 12.7921 GPRESSAVG: 41598500 27.1664 15.8441 14.9836 13.6688 12.1009 42.1224 19.8191 42.4867 14.0715 TIMING: 41598500 CPU: 26989.5, 0.0093381/step Wall: 26989.5, 0.0093381/step, 21.7928 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41598500 1945.2309 10373.1328 6919.1404 96.2298 -81437.1339 656.0233 0.0000 0.0000 24616.5560 -36830.8208 312.8304 -61447.3767 -36661.2799 312.0829 -24.3697 2.3824 350481.0841 17.1773 17.7796 PRESSURE: 41599000 312.417 107.261 28.5759 107.261 -348.343 -270.819 28.5759 -270.819 44.839 GPRESSURE: 41599000 261.723 54.8991 14.4997 -46.8779 -247.815 -316.211 -1.47225 -39.2432 92.7872 PRESSAVG: 41599000 1.15105 43.1739 -39.223 43.1739 -6.29177 20.5619 -39.223 20.5619 -29.3511 GPRESSAVG: 41599000 -0.829968 41.1 -39.6557 42.5374 -3.65265 20.4157 -39.8288 19.2725 -30.4482 TIMING: 41599000 CPU: 26994.2, 0.00927571/step Wall: 26994.2, 0.00927571/step, 21.6459 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41599000 1837.1362 10597.2523 6855.3492 88.0143 -81331.8891 511.6817 0.0000 0.0000 24323.5197 -37118.9357 309.1065 -61442.4555 -36940.9814 310.9102 2.9711 35.5652 352830.1010 -11.4973 -11.6436 LDB: ============= START OF LOAD BALANCING ============== 26999.4 LDB: ============== END OF LOAD BALANCING =============== 26999.4 LDB: =============== DONE WITH MIGRATION ================ 26999.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26999.8 LDB: Largest compute 1272 load 0.040339 is 12.3% of average load 0.327170 LDB: Average compute 0.011187 is 3.4% of average load 0.327170 LDB: TIME 26999.8 LOAD: AVG 0.32717 MAX 0.356258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 26999.8 LOAD: AVG 0.32717 MAX 0.356258 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 26999.8 LOAD: AVG 0.32717 MAX 0.344465 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 26999.8 LDB: =============== DONE WITH MIGRATION ================ 26999.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41599500 286.74 11.5638 -117.492 11.5638 282.974 68.3365 -117.492 68.3365 234.402 GPRESSURE: 41599500 137.897 82.6705 -58.5861 174.225 307.082 37.0997 -142.54 -1.73683 401.933 PRESSAVG: 41599500 -11.2222 25.0978 9.55534 25.0978 27.7699 4.29961 9.55534 4.29961 -13.5047 GPRESSAVG: 41599500 -10.205 24.3416 10.2917 26.5669 27.3329 4.60115 10.008 4.6117 -12.4831 TIMING: 41599500 CPU: 26998.8, 0.00931051/step Wall: 26998.8, 0.00931051/step, 21.7258 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41599500 1887.4385 10603.8192 6902.5195 94.9895 -81675.5560 782.5857 0.0000 0.0000 24416.0960 -36988.1076 310.2829 -61404.2036 -36807.3509 310.4838 268.0388 282.3038 351187.1085 1.0143 1.5483 WRITING COORDINATES TO DCD FILE AT STEP 41600000 WRITING COORDINATES TO RESTART FILE AT STEP 41600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41600000 -314.287 19.4422 -225.765 19.4422 112.69 206.61 -225.765 206.61 -301.125 GPRESSURE: 41600000 -262.744 56.0911 -133.712 -21.6512 128.638 177.122 -199.461 65.7527 -336.91 PRESSAVG: 41600000 -41.6747 -6.13862 57.0369 -6.13862 101.881 16.4855 57.0369 16.4855 35.8423 GPRESSAVG: 41600000 -41.0107 -7.0507 56.0651 -5.79204 102.366 14.7798 56.1988 15.9146 35.1884 TIMING: 41600000 CPU: 27003.5, 0.00930165/step Wall: 27003.5, 0.00930165/step, 21.7038 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41600000 1968.3096 10531.6988 6953.5050 102.9498 -81356.6066 633.6904 0.0000 0.0000 24414.8569 -36751.5961 310.2672 -61166.4530 -36584.4285 311.7825 -167.5743 -157.0053 350433.0967 32.0161 32.1811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41600000 PRESSURE: 41600500 19.5176 88.0716 329.723 88.0716 481.383 350.753 329.723 350.753 -364.84 GPRESSURE: 41600500 38.443 178.719 486.649 278.821 486.24 293.632 443.801 253.697 -309.934 PRESSAVG: 41600500 -85.6765 2.06136 30.8298 2.06136 91.4042 -10.1994 30.8298 -10.1994 14.565 GPRESSAVG: 41600500 -85.1276 2.9824 31.2269 0.954053 93.0851 -8.83578 30.0583 -10.5833 14.014 TIMING: 41600500 CPU: 27008.2, 0.00937453/step Wall: 27008.2, 0.00937453/step, 21.8726 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41600500 1871.3715 10524.2999 6900.6417 85.5299 -81273.7470 635.6839 0.0000 0.0000 24535.6114 -36720.6088 311.8017 -61256.2202 -36540.8808 311.8205 45.3534 71.5832 350947.5603 6.7643 7.3238 LDB: ============= START OF LOAD BALANCING ============== 27014.3 LDB: ============== END OF LOAD BALANCING =============== 27014.3 LDB: =============== DONE WITH MIGRATION ================ 27014.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27014.7 LDB: Largest compute 1184 load 0.040648 is 12.4% of average load 0.328968 LDB: Average compute 0.011238 is 3.4% of average load 0.328968 LDB: TIME 27014.7 LOAD: AVG 0.328968 MAX 0.360807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27014.7 LOAD: AVG 0.328968 MAX 0.360807 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27014.7 LOAD: AVG 0.328968 MAX 0.346811 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27014.7 LDB: =============== DONE WITH MIGRATION ================ 27014.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41601000 375.004 342.476 -112.655 342.476 72.1602 36.543 -112.655 36.543 -240.173 GPRESSURE: 41601000 479.031 243.279 -303.459 275.245 126.065 98.5692 52.8952 14.1696 -252.99 PRESSAVG: 41601000 -73.0122 -32.7756 34.2223 -32.7756 67.2634 -4.13967 34.2223 -4.13967 23.4704 GPRESSAVG: 41601000 -69.4029 -32.2711 34.1351 -33.2211 66.1207 -5.80687 35.5167 -3.47893 22.6603 TIMING: 41601000 CPU: 27012.8, 0.00932293/step Wall: 27012.8, 0.00932294/step, 21.7509 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41601000 1908.7391 10384.6531 6804.8453 81.3923 -81503.1957 717.5669 0.0000 0.0000 24408.5064 -37197.4925 310.1865 -61605.9989 -37014.1559 310.1739 68.9970 117.3690 349964.0640 5.9072 6.4594 PRESSURE: 41601500 -51.4298 13.4664 -216.647 13.4664 45.933 161.676 -216.647 161.676 47.0832 GPRESSURE: 41601500 -50.2756 -5.01063 -143.565 87.0905 131.268 209.881 -96.2477 257.42 61.3425 PRESSAVG: 41601500 -60.4055 -57.1588 -22.2102 -57.1588 59.0235 1.83011 -22.2102 1.83011 12.9275 GPRESSAVG: 41601500 -60.3872 -58.181 -21.5037 -57.242 59.2642 0.511194 -21.8419 2.29802 13.5315 TIMING: 41601500 CPU: 27017.5, 0.00927234/step Wall: 27017.5, 0.00927234/step, 21.6316 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41601500 1926.5273 10429.9880 6871.8310 91.9167 -81601.3709 669.8912 0.0000 0.0000 24514.8182 -37096.3985 311.5375 -61611.2167 -36914.5373 309.5861 13.8621 47.4450 350795.1618 3.8485 4.1362 PRESSURE: 41602000 -130.447 176.847 183.814 176.847 -553.641 -318.456 183.814 -318.456 -482.439 GPRESSURE: 41602000 -218.632 366.015 43.891 62.0451 -469.075 -322.967 -27.532 -189.343 -441.18 PRESSAVG: 41602000 -4.1325 -16.7178 40.3789 -16.7178 31.6263 -27.1157 40.3789 -27.1157 5.75207 GPRESSAVG: 41602000 -4.6787 -15.6182 40.2148 -18.1866 32.342 -27.463 41.2967 -26.8778 5.84097 TIMING: 41602000 CPU: 27022.1, 0.00931453/step Wall: 27022.1, 0.00931453/step, 21.7287 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41602000 1918.5746 10370.0703 6867.9605 84.1636 -81611.2746 641.9780 0.0000 0.0000 24295.3510 -37433.1767 308.7485 -61728.5276 -37253.3600 310.3047 -388.8425 -376.2954 350180.2920 11.0819 11.1681 PRESSURE: 41602500 -190.882 226.281 160.362 226.281 -74.894 53.8074 160.362 53.8074 -720.351 GPRESSURE: 41602500 -130.085 135.486 31.1446 271.614 -81.5835 22.0359 63.6747 -84.21 -683.284 PRESSAVG: 41602500 -34.0145 -12.4996 57.1665 -12.4996 24.9725 -31.7556 57.1665 -31.7556 3.17202 GPRESSAVG: 41602500 -32.7101 -13.0289 56.1134 -12.8401 26.3783 -32.3304 55.9037 -30.8268 2.67561 TIMING: 41602500 CPU: 27026.8, 0.00927496/step Wall: 27026.8, 0.00927496/step, 21.6351 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41602500 1933.7894 10393.6937 6883.0655 92.7684 -81448.0052 570.1513 0.0000 0.0000 24362.4969 -37212.0399 309.6018 -61574.5368 -37037.9736 308.8321 -328.7089 -298.3177 350851.8856 -1.9567 -1.2187 LDB: ============= START OF LOAD BALANCING ============== 27029.2 LDB: ============== END OF LOAD BALANCING =============== 27029.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27029.2 LDB: ============= START OF LOAD BALANCING ============== 27029.6 LDB: Largest compute 1074 load 0.041666 is 12.7% of average load 0.328014 LDB: Average compute 0.011239 is 3.4% of average load 0.328014 LDB: TIME 27029.6 LOAD: AVG 0.328014 MAX 0.356702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27029.6 LOAD: AVG 0.328014 MAX 0.356702 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27029.6 LOAD: AVG 0.328014 MAX 0.345624 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27029.6 LDB: =============== DONE WITH MIGRATION ================ 27029.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41603000 -147.904 196.867 -67.1814 196.867 538.089 128.88 -67.1814 128.88 123.97 GPRESSURE: 41603000 -12.0723 280.126 -29.4346 90.3745 570.992 -22.2282 109.389 250.8 61.1657 PRESSAVG: 41603000 -48.4585 35.8459 51.4168 35.8459 38.4869 0.292594 51.4168 0.292594 1.83457 GPRESSAVG: 41603000 -50.5039 38.0683 53.0126 36.6926 37.1827 -0.266514 53.2472 2.54719 1.88555 TIMING: 41603000 CPU: 27031.4, 0.00928197/step Wall: 27031.4, 0.00928197/step, 21.6502 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41603000 1881.4503 10460.3066 6951.0563 89.0636 -81548.0158 791.3559 0.0000 0.0000 24414.3074 -36960.4757 310.2602 -61374.7831 -36781.8799 309.5838 171.3851 206.6951 350809.4777 -2.7123 -3.8119 PRESSURE: 41603500 -237.049 38.111 33.9591 38.111 23.0264 -368.176 33.9591 -368.176 -11.537 GPRESSURE: 41603500 -99.9516 -23.5572 -109.13 183.082 -127.334 -272.218 179.69 -79.8839 40.5743 PRESSAVG: 41603500 13.7472 2.72233 0.222337 2.72233 17.037 -45.4722 0.222337 -45.4722 13.9119 GPRESSAVG: 41603500 13.6392 -0.329488 -1.11693 7.32104 17.6866 -46.8355 1.27709 -47.2308 13.9101 TIMING: 41603500 CPU: 27036, 0.00921992/step Wall: 27036, 0.00921992/step, 21.5042 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41603500 1960.7633 10388.2996 6915.0988 86.3426 -81369.5250 525.9738 0.0000 0.0000 24383.7604 -37109.2864 309.8720 -61493.0468 -36926.7680 310.5065 -75.1866 -62.2372 351388.9538 14.8987 15.0786 PRESSURE: 41604000 -425.856 110.306 272.399 110.306 360.497 -278.141 272.399 -278.141 143.477 GPRESSURE: 41604000 -345.664 255.795 410.868 168.632 347.949 -246.365 339.98 -411.79 124.914 PRESSAVG: 41604000 -34.3708 13.8916 41.1446 13.8916 47.0858 -50.874 41.1446 -50.874 -4.78912 GPRESSAVG: 41604000 -33.3852 15.5146 40.8755 12.664 45.2767 -50.142 39.6405 -51.352 -5.55175 TIMING: 41604000 CPU: 27040.6, 0.00928386/step Wall: 27040.6, 0.00928386/step, 21.652 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41604000 1917.6701 10434.5040 6889.8102 87.8510 -81729.1155 717.4270 0.0000 0.0000 24423.7340 -37258.1192 310.3800 -61681.8532 -37083.5982 309.4286 26.0395 42.3997 350113.3811 2.6419 2.1133 LDB: ============= START OF LOAD BALANCING ============== 27044 LDB: ============== END OF LOAD BALANCING =============== 27044 LDB: =============== DONE WITH MIGRATION ================ 27044 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27044.4 LDB: Largest compute 3084 load 0.042953 is 13.0% of average load 0.329428 LDB: Average compute 0.011235 is 3.4% of average load 0.329428 LDB: TIME 27044.4 LOAD: AVG 0.329428 MAX 0.354181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27044.4 LOAD: AVG 0.329428 MAX 0.354181 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27044.4 LOAD: AVG 0.329428 MAX 0.347027 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27044.4 LDB: =============== DONE WITH MIGRATION ================ 27044.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41604500 -162.674 -127.268 -140.005 -127.268 -663.493 235.529 -140.005 235.529 20.6737 GPRESSURE: 41604500 -111.947 -50.0482 -164.554 -13.4205 -699.613 97.779 -266.015 263.692 9.37374 PRESSAVG: 41604500 -36.6877 33.5048 32.4495 33.5048 62.1126 -12.4103 32.4495 -12.4103 -36.3908 GPRESSAVG: 41604500 -37.0923 31.3273 32.1973 31.8739 63.9691 -12.8184 33.836 -12.2709 -35.6919 TIMING: 41604500 CPU: 27045.3, 0.00929047/step Wall: 27045.3, 0.00929047/step, 21.6662 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41604500 1896.9861 10286.5264 6887.9617 81.7869 -81494.0033 634.8298 0.0000 0.0000 24378.4162 -37327.4961 309.8041 -61705.9124 -37142.7797 309.0349 -268.4978 -267.3956 352532.4873 -3.6553 -2.9384 WRITING COORDINATES TO DCD FILE AT STEP 41605000 WRITING COORDINATES TO RESTART FILE AT STEP 41605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41605000 -537.529 292.802 -317.336 292.802 -541.735 -76.198 -317.336 -76.198 -50.0759 GPRESSURE: 41605000 -550.785 78.346 -271.309 436.199 -514.298 -130.87 -439.617 -101.717 -1.76887 PRESSAVG: 41605000 33.6557 -8.35357 -11.4054 -8.35357 -47.9379 -103.516 -11.4054 -103.516 9.4479 GPRESSAVG: 41605000 33.1102 -11.0762 -11.4617 -6.48833 -47.9823 -103.78 -12.7047 -102.96 10.1288 TIMING: 41605000 CPU: 27050, 0.00932246/step Wall: 27050, 0.00932246/step, 21.7395 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41605000 1892.7579 10502.0335 6894.7444 87.1165 -81410.8398 509.0700 0.0000 0.0000 24572.1885 -36952.9289 312.2666 -61525.1175 -36768.5018 309.5439 -376.4465 -355.6170 350129.2963 -1.6114 -1.5811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41605000 PRESSURE: 41605500 240.767 78.8343 386.859 78.8343 321.912 -288.342 386.859 -288.342 612.905 GPRESSURE: 41605500 334.969 -77.6695 412.504 226.216 308.984 -276.947 161.49 -116.664 581.079 PRESSAVG: 41605500 51.3302 9.3048 19.2986 9.3048 -31.3733 -40.1456 19.2986 -40.1456 -15.4284 GPRESSAVG: 41605500 50.6503 11.0345 19.0898 7.9954 -31.1482 -39.5706 17.2428 -42.1056 -13.9974 TIMING: 41605500 CPU: 27054.6, 0.00926557/step Wall: 27054.6, 0.00926558/step, 21.6055 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41605500 1838.1925 10412.3883 6859.0141 86.8417 -81620.1008 778.3954 0.0000 0.0000 24267.9051 -37377.3636 308.3997 -61645.2687 -37200.0876 310.4433 391.8613 408.3440 351134.9411 1.5095 1.8349 LDB: ============= START OF LOAD BALANCING ============== 27058.9 LDB: ============== END OF LOAD BALANCING =============== 27058.9 LDB: =============== DONE WITH MIGRATION ================ 27058.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27059.3 LDB: Largest compute 454 load 0.046619 is 14.1% of average load 0.330195 LDB: Average compute 0.011259 is 3.4% of average load 0.330195 LDB: TIME 27059.3 LOAD: AVG 0.330195 MAX 0.359212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27059.3 LOAD: AVG 0.330195 MAX 0.359212 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27059.3 LOAD: AVG 0.330195 MAX 0.348008 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27059.3 LDB: =============== DONE WITH MIGRATION ================ 27059.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41606000 -77.5077 -144.233 545.957 -144.233 92.4709 -78.6991 545.957 -78.6991 -25.1159 GPRESSURE: 41606000 39.6482 -261.787 602.209 -221.139 38.0024 -122.243 415.539 -42.7511 -20.2677 PRESSAVG: 41606000 19.7341 65.9029 6.03585 65.9029 35.8647 -29.1338 6.03585 -29.1338 14.3532 GPRESSAVG: 41606000 20.8269 67.8877 7.32453 66.0703 36.3486 -29.4975 10.148 -30.626 13.2766 TIMING: 41606000 CPU: 27059.2, 0.0093163/step Wall: 27059.2, 0.0093163/step, 21.7225 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41606000 1942.1193 10484.8249 6776.8549 80.7780 -81742.1252 779.6703 0.0000 0.0000 24283.2707 -37394.6070 308.5950 -61677.8777 -37214.8148 309.5362 -3.3842 19.1276 350463.0321 23.3174 23.4840 PRESSURE: 41606500 -250.175 -324.158 -109.871 -324.158 -439.064 203.519 -109.871 203.519 -103.681 GPRESSURE: 41606500 -176.263 -356.248 -192.432 -392.961 -481.615 132.312 37.0473 114.035 -92.9216 PRESSAVG: 41606500 19.0102 -2.18262 51.7527 -2.18262 -28.5769 21.9317 51.7527 21.9317 10.9118 GPRESSAVG: 41606500 19.0457 -3.02908 51.7034 -1.70541 -28.4201 21.7932 51.6621 23.5173 9.99795 TIMING: 41606500 CPU: 27063.9, 0.0092928/step Wall: 27063.9, 0.0092928/step, 21.6664 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41606500 1887.9997 10380.8250 6902.7454 92.8263 -81495.5440 707.9482 0.0000 0.0000 24294.5326 -37228.6669 308.7381 -61523.1995 -37054.6640 309.8157 -264.3069 -250.2665 350360.8708 0.4484 0.2079 PRESSURE: 41607000 -249.962 146.99 -20.1429 146.99 534.667 -182.137 -20.1429 -182.137 771.132 GPRESSURE: 41607000 -96.7235 133.76 37.1119 260.492 424.849 -235.128 -46.6459 -173.377 767.815 PRESSAVG: 41607000 45.9845 -46.3445 -36.8563 -46.3445 -113.079 -50.6844 -36.8563 -50.6844 18.6562 GPRESSAVG: 41607000 46.2194 -45.6405 -35.6936 -47.3198 -114.605 -49.6479 -38.2096 -52.7105 18.7065 TIMING: 41607000 CPU: 27068.5, 0.00930009/step Wall: 27068.5, 0.00930009/step, 21.6821 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41607000 1869.1234 10483.5400 6854.4489 87.1010 -81384.3530 681.3632 0.0000 0.0000 24541.1890 -36867.5875 311.8726 -61408.7765 -36683.4777 309.7773 351.9458 365.3134 350440.2269 -16.1461 -16.5596 LDB: ============= START OF LOAD BALANCING ============== 27073.8 LDB: ============== END OF LOAD BALANCING =============== 27073.8 LDB: =============== DONE WITH MIGRATION ================ 27073.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27074.2 LDB: Largest compute 666 load 0.043593 is 13.3% of average load 0.328523 LDB: Average compute 0.011249 is 3.4% of average load 0.328523 LDB: TIME 27074.2 LOAD: AVG 0.328523 MAX 0.353244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27074.2 LOAD: AVG 0.328523 MAX 0.353244 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27074.2 LOAD: AVG 0.328523 MAX 0.346332 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27074.2 LDB: =============== DONE WITH MIGRATION ================ 27074.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41607500 -425.036 217.955 207.154 217.955 -670.311 -316.368 207.154 -316.368 -663.636 GPRESSURE: 41607500 -415.27 211.195 187.123 -50.3258 -723.753 -360.875 16.8588 -269.117 -570.302 PRESSAVG: 41607500 14.4513 -38.9434 24.551 -38.9434 19.5066 -9.65579 24.551 -9.65579 -2.0678 GPRESSAVG: 41607500 12.827 -38.2871 24.2605 -39.0072 19.7519 -9.42752 23.9187 -9.60375 -2.52916 TIMING: 41607500 CPU: 27073.2, 0.00929622/step Wall: 27073.2, 0.00929622/step, 21.6718 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41607500 1928.1129 10438.0027 6914.8582 86.6398 -80982.0914 376.4662 0.0000 0.0000 24360.4012 -36877.6104 309.5751 -61238.0116 -36698.5976 311.2183 -586.3278 -569.7749 349919.1451 10.6300 10.0165 PRESSURE: 41608000 -155.706 330.128 52.749 330.128 -209.703 222.146 52.749 222.146 -504.478 GPRESSURE: 41608000 -187.736 281.088 133.854 344.785 -37.2369 244.65 57.0325 129.051 -550.925 PRESSAVG: 41608000 -20.3768 -15.845 10.379 -15.845 2.05612 -7.3427 10.379 -7.3427 -3.54987 GPRESSAVG: 41608000 -21.4637 -16.0516 9.35156 -17.0762 2.26852 -6.77674 10.8325 -8.55456 -2.82539 TIMING: 41608000 CPU: 27077.8, 0.00924576/step Wall: 27077.8, 0.00924576/step, 21.5529 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41608000 1981.2975 10493.4580 6882.6281 87.1327 -81251.5284 472.1200 0.0000 0.0000 24446.9836 -36887.9086 310.6754 -61334.8922 -36711.6025 311.0329 -289.9622 -258.6325 350945.4568 -7.2902 -7.3402 PRESSURE: 41608500 -357.357 -42.0557 -124.436 -42.0557 75.8464 -164.298 -124.436 -164.298 -90.9778 GPRESSURE: 41608500 -65.6731 -47.0613 -11.8813 -61.4565 -161.664 -83.732 -206.071 -98.989 -76.8935 PRESSAVG: 41608500 27.7532 16.9416 12.5939 16.9416 -4.57786 6.27192 12.5939 6.27192 25.0566 GPRESSAVG: 41608500 29.4115 17.5462 12.2813 17.7919 -5.64218 5.34383 10.9138 7.78033 23.7829 TIMING: 41608500 CPU: 27082.5, 0.00928111/step Wall: 27082.5, 0.00928111/step, 21.634 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41608500 1899.8129 10460.6398 6829.1667 93.0986 -81440.5852 549.5327 0.0000 0.0000 24422.9537 -37185.3807 310.3701 -61608.3344 -37005.8804 311.0063 -124.1626 -101.4102 349159.2009 16.0773 15.8507 LDB: ============= START OF LOAD BALANCING ============== 27088.6 LDB: ============== END OF LOAD BALANCING =============== 27088.6 LDB: =============== DONE WITH MIGRATION ================ 27088.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27089 LDB: Largest compute 454 load 0.044547 is 13.5% of average load 0.329347 LDB: Average compute 0.011262 is 3.4% of average load 0.329347 LDB: TIME 27089 LOAD: AVG 0.329347 MAX 0.357548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27089 LOAD: AVG 0.329347 MAX 0.357548 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27089 LOAD: AVG 0.329347 MAX 0.347064 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27089 LDB: =============== DONE WITH MIGRATION ================ 27089 Info: useSync: 1 useProxySync: 0 PRESSURE: 41609000 -144.928 82.8282 -215.202 82.8282 -35.3213 -223.665 -215.202 -223.665 415.283 GPRESSURE: 41609000 -163.382 118.072 -40.9064 36.07 39.1139 -377.928 -374.748 -106.397 363.728 PRESSAVG: 41609000 -58.0007 -27.9804 32.3048 -27.9804 40.611 -21.9746 32.3048 -21.9746 7.96846 GPRESSAVG: 41609000 -58.5443 -25.7478 33.836 -27.1437 42.8024 -23.0231 32.2064 -23.7948 9.23507 TIMING: 41609000 CPU: 27087.1, 0.00929713/step Wall: 27087.1, 0.00929713/step, 21.6701 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41609000 1923.8315 10492.6964 6888.7916 83.5060 -81561.4378 657.0095 0.0000 0.0000 24368.0091 -37147.5937 309.6718 -61515.6028 -36967.4482 310.4086 78.3445 79.8198 349011.8007 -3.1404 -2.1690 PRESSURE: 41609500 265.442 -128.934 340.622 -128.934 -128.292 3.71817 340.622 3.71817 12.9082 GPRESSURE: 41609500 306.17 -112.927 257.184 -32.4067 -101.727 5.83444 122.107 60.9008 62.7703 PRESSAVG: 41609500 -0.822685 18.3299 -16.0269 18.3299 3.1396 -43.0025 -16.0269 -43.0025 -7.26056 GPRESSAVG: 41609500 -1.40174 20.0412 -16.8481 17.1961 3.54684 -41.8405 -14.8332 -44.0183 -7.88695 TIMING: 41609500 CPU: 27091.7, 0.00929548/step Wall: 27091.7, 0.00929548/step, 21.6649 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41609500 1890.5768 10245.5452 6912.6860 94.1879 -81416.8446 753.5393 0.0000 0.0000 24328.7913 -37191.5182 309.1734 -61520.3095 -37013.9793 309.6806 50.0194 89.0712 350623.6126 -1.6479 -1.9140 WRITING COORDINATES TO DCD FILE AT STEP 41610000 WRITING COORDINATES TO RESTART FILE AT STEP 41610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41610000 -84.401 -367.582 -102.105 -367.582 -221.712 -411.139 -102.105 -411.139 147.885 GPRESSURE: 41610000 7.7255 -246.872 -302.537 -173.204 -200.81 -350.656 -155.252 -363.035 125.655 PRESSAVG: 41610000 27.997 -30.8209 58.8082 -30.8209 15.1456 9.17277 58.8082 9.17277 7.14304 GPRESSAVG: 41610000 27.6346 -31.9804 59.9869 -27.3987 17.9451 9.97976 58.1468 8.78866 7.07895 TIMING: 41610000 CPU: 27096.4, 0.00930821/step Wall: 27096.4, 0.00930821/step, 21.6933 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41610000 1962.2462 10317.4519 6831.1845 92.3190 -81597.9126 815.0974 0.0000 0.0000 24394.7126 -37184.9008 310.0112 -61579.6134 -37008.9392 309.8553 -52.7426 -22.4764 350881.6117 16.7619 17.5529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41610000 PRESSURE: 41610500 373.226 229.605 4.88569 229.605 -224.317 -323.103 4.88569 -323.103 -266.657 GPRESSURE: 41610500 241.129 179.639 -105.829 87.8713 -152.611 -354.967 -74.2174 -344.65 -173.114 PRESSAVG: 41610500 -33.3511 -13.1418 75.7839 -13.1418 3.45468 -62.2911 75.7839 -62.2911 12.6294 GPRESSAVG: 41610500 -33.5591 -11.0873 75.9151 -13.4668 2.83244 -62.1004 75.2064 -62.1032 11.6232 TIMING: 41610500 CPU: 27101.1, 0.00938313/step Wall: 27101.1, 0.00938313/step, 21.8666 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41610500 1899.3064 10444.2665 6869.2977 99.2941 -81291.7988 578.6927 0.0000 0.0000 24420.5049 -36980.4366 310.3390 -61400.9415 -36810.3948 309.5438 -39.2494 -28.1986 351237.4903 -5.7557 -6.3678 LDB: ============= START OF LOAD BALANCING ============== 27103.6 LDB: ============== END OF LOAD BALANCING =============== 27103.6 LDB: =============== DONE WITH MIGRATION ================ 27103.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27103.9 LDB: Largest compute 666 load 0.041549 is 12.6% of average load 0.329610 LDB: Average compute 0.011221 is 3.4% of average load 0.329610 LDB: TIME 27103.9 LOAD: AVG 0.32961 MAX 0.360765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27103.9 LOAD: AVG 0.32961 MAX 0.360765 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27103.9 LOAD: AVG 0.32961 MAX 0.346761 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27103.9 LDB: =============== DONE WITH MIGRATION ================ 27103.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41611000 -240.664 112.588 -72.893 112.588 163.494 344.472 -72.893 344.472 -303.714 GPRESSURE: 41611000 -169.115 42.3664 -81.3609 -45.2058 138.188 221.986 -53.0173 345.962 -308.08 PRESSAVG: 41611000 -110.791 -13.9595 -2.36737 -13.9595 24.1225 -6.9328 -2.36737 -6.9328 -7.09233 GPRESSAVG: 41611000 -111.689 -14.9622 -4.16398 -14.6786 26.0833 -7.51669 -2.16914 -7.35831 -7.61563 TIMING: 41611000 CPU: 27105.7, 0.00928703/step Wall: 27105.7, 0.00928703/step, 21.6414 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41611000 1917.7370 10441.0701 6858.5473 71.2774 -81312.4575 700.5760 0.0000 0.0000 24353.6117 -36969.6379 309.4889 -61323.2497 -36798.6784 310.6068 -126.9613 -113.0024 352448.3318 -31.2536 -31.0737 PRESSURE: 41611500 540.63 8.34903 185.368 8.34903 -316.113 182.105 185.368 182.105 100.886 GPRESSURE: 41611500 461.701 -1.26688 -48.2408 66.8163 -220.366 206.216 236.263 143.091 95.7617 PRESSAVG: 41611500 -31.605 -29.8231 59.4852 -29.8231 46.2229 11.0438 59.4852 11.0438 25.7539 GPRESSAVG: 41611500 -30.2717 -29.4911 59.2256 -30.4793 46.4965 11.5301 59.7393 9.28816 25.6895 TIMING: 41611500 CPU: 27110.4, 0.0092642/step Wall: 27110.4, 0.0092642/step, 21.5869 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41611500 1891.3684 10388.4643 6878.7291 92.5268 -81630.1821 923.5977 0.0000 0.0000 24319.2911 -37136.2048 309.0527 -61455.4959 -36961.1722 310.2574 108.4678 112.3657 349849.9215 13.4573 13.9714 PRESSURE: 41612000 89.7811 -61.5428 41.6671 -61.5428 -585.437 -343.584 41.6671 -343.584 -617.32 GPRESSURE: 41612000 114.51 -103.192 184.09 3.93726 -623.109 -415.64 61.1757 -269.475 -511.479 PRESSAVG: 41612000 -18.779 1.75 25.5332 1.75 -58.427 24.1908 25.5332 24.1908 15.7994 GPRESSAVG: 41612000 -18.415 0.310951 26.7971 2.84042 -57.5433 24.0342 22.9128 25.65 17.1312 TIMING: 41612000 CPU: 27115, 0.00923724/step Wall: 27115, 0.00923724/step, 21.5228 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41612000 1916.7743 10489.7578 6805.6826 84.0187 -81508.3624 593.6858 0.0000 0.0000 24300.8653 -37317.5780 308.8186 -61618.4433 -37144.8477 308.8946 -370.9918 -340.0259 352928.7882 -20.4689 -19.6090 LDB: ============= START OF LOAD BALANCING ============== 27118.4 LDB: ============== END OF LOAD BALANCING =============== 27118.4 LDB: =============== DONE WITH MIGRATION ================ 27118.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27118.7 LDB: Largest compute 1140 load 0.043410 is 13.2% of average load 0.329009 LDB: Average compute 0.011227 is 3.4% of average load 0.329009 LDB: TIME 27118.7 LOAD: AVG 0.329009 MAX 0.354651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27118.7 LOAD: AVG 0.329009 MAX 0.354651 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27118.7 LOAD: AVG 0.329009 MAX 0.346759 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27118.7 LDB: =============== DONE WITH MIGRATION ================ 27118.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41612500 -465.104 -37.2362 -209.985 -37.2362 398.413 126.805 -209.985 126.805 -181.003 GPRESSURE: 41612500 -347.439 -30.3742 -172.575 -126.784 309.883 189.856 -303.5 -63.9122 -179.816 PRESSAVG: 41612500 -13.8491 -6.71228 67.9907 -6.71228 -3.22125 -24.2829 67.9907 -24.2829 10.733 GPRESSAVG: 41612500 -13.9272 -5.62114 68.1416 -6.6605 -1.7408 -23.9631 69.1335 -23.3577 9.80397 TIMING: 41612500 CPU: 27119.6, 0.00926831/step Wall: 27119.6, 0.00926831/step, 21.5939 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41612500 1913.6284 10375.0830 6901.2250 97.3916 -81629.0487 683.2510 0.0000 0.0000 24545.9157 -37112.5539 311.9327 -61658.4696 -36923.6450 309.5299 -82.5644 -72.4572 350405.8198 -2.1124 -1.9547 PRESSURE: 41613000 384.273 473.731 13.5065 473.731 56.4217 -10.7362 13.5065 -10.7362 183.213 GPRESSURE: 41613000 433.206 554.063 -5.47235 478.558 93.2567 -123.326 -29.7363 120.323 127.648 PRESSAVG: 41613000 -27.9514 -31.2723 -5.0666 -31.2723 33.0416 -15.5646 -5.0666 -15.5646 15.5819 GPRESSAVG: 41613000 -27.7704 -29.5765 -3.22896 -31.0827 34.2002 -14.4717 -5.66607 -15.1403 14.9675 TIMING: 41613000 CPU: 27124.2, 0.00925042/step Wall: 27124.2, 0.00925042/step, 21.5509 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41613000 1924.8511 10465.6596 6916.5925 91.9197 -81877.4774 924.1776 0.0000 0.0000 24379.0449 -37175.2321 309.8121 -61554.2770 -37006.5352 309.7663 207.9692 218.0368 351751.6045 6.8907 7.1324 PRESSURE: 41613500 220.465 72.1656 2.10185 72.1656 -176.922 -199.457 2.10185 -199.457 -849.419 GPRESSURE: 41613500 371.524 102.442 -10.4888 46.8655 -126.399 -351.75 13.6358 -26.9473 -960.467 PRESSAVG: 41613500 -26.1508 40.8171 36.0265 40.8171 -19.9833 45.2427 36.0265 45.2427 9.82488 GPRESSAVG: 41613500 -25.0414 39.5045 37.7557 42.0267 -20.6128 45.82 36.2967 46.8199 10.6051 TIMING: 41613500 CPU: 27128.9, 0.00924585/step Wall: 27128.9, 0.00924585/step, 21.539 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41613500 1887.4744 10402.9861 6873.5252 85.8564 -81160.9538 607.3785 0.0000 0.0000 24118.5354 -37185.1977 306.5015 -61303.7331 -37005.3064 309.3828 -268.6255 -238.4474 352319.0156 -12.1031 -11.6830 LDB: ============= START OF LOAD BALANCING ============== 27133.2 LDB: ============== END OF LOAD BALANCING =============== 27133.2 LDB: =============== DONE WITH MIGRATION ================ 27133.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27133.5 LDB: Largest compute 3310 load 0.040666 is 12.4% of average load 0.328416 LDB: Average compute 0.011206 is 3.4% of average load 0.328416 LDB: TIME 27133.5 LOAD: AVG 0.328416 MAX 0.353579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27133.5 LOAD: AVG 0.328416 MAX 0.353579 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27133.5 LOAD: AVG 0.328416 MAX 0.345883 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27133.6 LDB: =============== DONE WITH MIGRATION ================ 27133.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41614000 404.796 11.1706 77.616 11.1706 -144.263 1.62787 77.616 1.62787 -61.8152 GPRESSURE: 41614000 409.329 91.7315 130.652 152.034 -97.3613 -113.713 98.4879 157.163 -21.73 PRESSAVG: 41614000 33.5478 70.1379 66.4872 70.1379 -16.7442 39.7302 66.4872 39.7302 -18.8591 GPRESSAVG: 41614000 32.8222 68.9913 65.4573 68.6963 -17.0026 40.6136 67.664 38.9441 -17.0041 TIMING: 41614000 CPU: 27133.5, 0.00922393/step Wall: 27133.5, 0.00922393/step, 21.4866 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41614000 1886.5496 10373.3696 6864.6795 99.8166 -81238.0348 755.0152 0.0000 0.0000 24357.8655 -36900.7387 309.5429 -61258.6043 -36713.9272 309.2582 66.2391 96.7458 350632.3778 -0.6852 -0.3948 PRESSURE: 41614500 -681.935 -104.65 -64.0643 -104.65 435.777 353.237 -64.0643 353.237 -591.974 GPRESSURE: 41614500 -704.968 -75.3735 -224.798 -200.539 345.998 157.541 -24.3039 269.133 -435.072 PRESSAVG: 41614500 35.5845 -18.7703 88.5036 -18.7703 -27.9683 35.4454 88.5036 35.4454 7.47998 GPRESSAVG: 41614500 35.7261 -19.6356 88.7733 -17.9594 -27.782 35.0866 87.5706 36.394 7.71251 TIMING: 41614500 CPU: 27138.1, 0.00927483/step Wall: 27138.1, 0.00927483/step, 21.6039 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41614500 1900.5236 10423.2410 6864.4044 101.8558 -81329.0006 739.1282 0.0000 0.0000 24334.7560 -36965.0915 309.2492 -61299.8475 -36787.5479 309.9090 -279.3775 -264.6808 351076.9688 5.0321 5.2189 WRITING COORDINATES TO DCD FILE AT STEP 41615000 WRITING COORDINATES TO RESTART FILE AT STEP 41615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41615000 110.582 -221.78 -105.984 -221.78 223.585 -110.115 -105.984 -110.115 -265.557 GPRESSURE: 41615000 202.102 -291.62 -1.52265 -251.502 250.127 -171.092 -132.67 -97.7001 -327.195 PRESSAVG: 41615000 -2.4124 -66.9993 16.3665 -66.9993 -36.4531 5.62917 16.3665 5.62917 -17.1387 GPRESSAVG: 41615000 -2.83731 -66.4264 15.4243 -67.5373 -35.2397 5.84544 15.5963 5.14092 -15.8142 TIMING: 41615000 CPU: 27142.8, 0.0094189/step Wall: 27142.8, 0.0094189/step, 21.9382 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41615000 1937.8138 10363.2251 6867.5631 100.8006 -81462.6226 699.6655 0.0000 0.0000 24359.9133 -37133.6412 309.5689 -61493.5546 -36949.4681 310.2551 22.8699 41.6779 350919.1288 -18.6681 -17.9637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41615000 LDB: ============= START OF LOAD BALANCING ============== 27148.1 LDB: ============== END OF LOAD BALANCING =============== 27148.1 LDB: =============== DONE WITH MIGRATION ================ 27148.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27148.5 LDB: Largest compute 454 load 0.040642 is 12.3% of average load 0.329754 LDB: Average compute 0.011237 is 3.4% of average load 0.329754 LDB: TIME 27148.5 LOAD: AVG 0.329754 MAX 0.356027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27148.5 LOAD: AVG 0.329754 MAX 0.356027 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27148.5 LOAD: AVG 0.329754 MAX 0.347276 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27148.5 LDB: =============== DONE WITH MIGRATION ================ 27148.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41615500 318.038 -102.779 -271.361 -102.779 -45.2453 -29.478 -271.361 -29.478 436.722 GPRESSURE: 41615500 349.121 -57.0975 -270.154 -119.778 -42.3439 -18.0835 -269.998 -82.3212 400.274 PRESSAVG: 41615500 48.8302 -15.9821 68.0626 -15.9821 -31.4304 11.0666 68.0626 11.0666 -9.73663 GPRESSAVG: 41615500 49.3388 -14.8523 67.3896 -17.3215 -32.7414 9.49227 68.4131 14.5446 -10.3638 TIMING: 41615500 CPU: 27147.5, 0.00939317/step Wall: 27147.5, 0.00939317/step, 21.8769 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41615500 1940.7439 10405.2281 6872.6525 79.4379 -81372.7865 521.7879 0.0000 0.0000 24488.0180 -37064.9181 311.1969 -61552.9362 -36892.3442 309.8569 236.5051 235.6836 349768.8810 2.5544 2.0779 PRESSURE: 41616000 1.69536 34.5159 -103.86 34.5159 165.702 370.617 -103.86 370.617 -385.055 GPRESSURE: 41616000 13.287 -11.9518 -157.797 85.3821 134.599 306.956 -67.2472 373.624 -285.438 PRESSAVG: 41616000 78.2502 -16.6173 45.5376 -16.6173 -32.5309 6.69671 45.5376 6.69671 3.53608 GPRESSAVG: 41616000 77.9849 -14.3612 45.5377 -14.1564 -33.0741 8.02968 46.1619 2.59501 2.07067 TIMING: 41616000 CPU: 27152.2, 0.00926714/step Wall: 27152.2, 0.00926714/step, 21.5821 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41616000 1897.1163 10448.2703 6874.3813 91.8767 -80954.3945 437.0833 0.0000 0.0000 24391.9189 -36813.7477 309.9757 -61205.6666 -36630.3077 311.6865 -72.5524 -45.8505 351281.6014 16.4185 15.6605 PRESSURE: 41616500 -55.8161 280.152 75.1337 280.152 169.38 -84.4914 75.1337 -84.4914 -20.7681 GPRESSURE: 41616500 54.1658 261.217 75.2426 229.123 131.105 -130.583 1.52573 -27.7214 -39.9279 PRESSAVG: 41616500 13.7039 -17.7815 45.8018 -17.7815 22.1189 -72.8016 45.8018 -72.8016 -25.9685 GPRESSAVG: 41616500 12.6349 -16.4672 44.1384 -17.1291 21.6023 -72.6905 44.8451 -70.8139 -25.9132 TIMING: 41616500 CPU: 27156.8, 0.0092844/step Wall: 27156.8, 0.0092844/step, 21.621 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41616500 1873.0150 10388.2371 6871.3498 91.6638 -81280.3135 634.8210 0.0000 0.0000 24576.3054 -36844.9213 312.3189 -61421.2267 -36664.2452 311.0120 30.9320 48.4476 351351.8696 3.2848 2.7747 LDB: ============= START OF LOAD BALANCING ============== 27163 LDB: ============== END OF LOAD BALANCING =============== 27163 LDB: =============== DONE WITH MIGRATION ================ 27163 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27163.4 LDB: Largest compute 1030 load 0.043537 is 13.2% of average load 0.328661 LDB: Average compute 0.011224 is 3.4% of average load 0.328661 LDB: TIME 27163.4 LOAD: AVG 0.328661 MAX 0.363332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27163.4 LOAD: AVG 0.328661 MAX 0.363332 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27163.4 LOAD: AVG 0.328661 MAX 0.345998 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27163.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27163.4 PRESSURE: 41617000 -208.262 -456.789 313.679 -456.789 57.7597 -239.134 313.679 -239.134 81.164 GPRESSURE: 41617000 -165.412 -546.271 180.869 -270.312 168.967 -180.304 78.0016 -126.403 -2.96864 PRESSAVG: 41617000 47.8055 39.578 14.7347 39.578 -44.9405 -22.4041 14.7347 -22.4041 21.1765 GPRESSAVG: 41617000 47.2502 39.149 15.3131 40.4981 -40.381 -23.7114 15.4692 -22.3986 20.7623 TIMING: 41617000 CPU: 27161.5, 0.00933465/step Wall: 27161.5, 0.00933465/step, 21.7368 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41617000 1933.7813 10499.8863 6864.2051 81.9120 -81280.3937 578.6081 0.0000 0.0000 24477.5684 -36844.4325 311.0641 -61322.0009 -36665.0313 311.0694 -23.1127 0.1956 350515.9338 8.0138 9.2105 PRESSURE: 41617500 23.2365 -88.6167 -102.459 -88.6167 -452.431 147.909 -102.459 147.909 62.3814 GPRESSURE: 41617500 -2.15579 53.0234 -77.0714 177.914 -390.78 -12.7718 -137.273 162.492 142.476 PRESSAVG: 41617500 39.0798 -2.87669 47.328 -2.87669 17.2406 -47.2204 47.328 -47.2204 -20.1629 GPRESSAVG: 41617500 40.2467 -3.03662 47.684 -3.67534 16.3478 -48.1513 46.2052 -46.6963 -20.4945 TIMING: 41617500 CPU: 27166.1, 0.00922799/step Wall: 27166.1, 0.00922799/step, 21.4871 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41617500 1921.9533 10437.5223 6907.7632 91.1822 -81347.8944 512.1819 0.0000 0.0000 24494.3986 -36982.8928 311.2780 -61477.2914 -36810.4719 310.5055 -122.2711 -83.4867 350832.9399 12.0525 12.0334 PRESSURE: 41618000 149.769 -66.5954 -253.971 -66.5954 -222.62 -131.319 -253.971 -131.319 -230.062 GPRESSURE: 41618000 160.667 -11.5562 -54.1047 23.313 -220.83 -58.7669 -410.088 -196.348 -221.091 PRESSAVG: 41618000 68.9523 -7.3085 -22.8603 -7.3085 -15.909 -5.46883 -22.8603 -5.46883 -15.3739 GPRESSAVG: 41618000 68.5378 -7.63851 -23.063 -6.33464 -17.4853 -5.94583 -24.6221 -6.93119 -13.877 TIMING: 41618000 CPU: 27170.7, 0.00924597/step Wall: 27170.7, 0.00924597/step, 21.5277 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41618000 1938.6613 10490.2167 6907.2475 94.4286 -81254.3856 503.5698 0.0000 0.0000 24315.8189 -37004.4428 309.0086 -61320.2617 -36822.2412 309.9956 -100.9709 -93.7516 350822.8047 12.5565 12.3918 PRESSURE: 41618500 -156.622 -216.429 143.113 -216.429 -210.448 228.285 143.113 228.285 -90.7157 GPRESSURE: 41618500 -183.177 -262.356 67.6084 -182.878 -8.32625 257.675 245.193 281.708 -174.025 PRESSAVG: 41618500 -76.1589 52.5881 -26.0913 52.5881 24.5205 -0.0640982 -26.0913 -0.0640982 12.1049 GPRESSAVG: 41618500 -75.8184 50.9705 -26.2192 52.2098 24.7158 1.76852 -22.4529 1.82619 11.6895 TIMING: 41618500 CPU: 27175.3, 0.00926054/step Wall: 27175.3, 0.00926055/step, 21.5604 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41618500 1876.0162 10368.2844 6847.6103 86.0888 -81550.1194 692.8342 0.0000 0.0000 24364.6187 -37314.6669 309.6287 -61679.2856 -37141.0504 309.2844 -152.5951 -121.8428 350857.8796 -13.1778 -13.1377 LDB: ============= START OF LOAD BALANCING ============== 27177.8 LDB: ============== END OF LOAD BALANCING =============== 27177.8 LDB: =============== DONE WITH MIGRATION ================ 27177.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27178.2 LDB: Largest compute 1184 load 0.040818 is 12.4% of average load 0.329156 LDB: Average compute 0.011211 is 3.4% of average load 0.329156 LDB: TIME 27178.2 LOAD: AVG 0.329156 MAX 0.354601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27178.2 LOAD: AVG 0.329156 MAX 0.354601 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27178.2 LOAD: AVG 0.329156 MAX 0.346867 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27178.2 LDB: =============== DONE WITH MIGRATION ================ 27178.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41619000 -187.531 -147.919 337.492 -147.919 -518.69 72.2042 337.492 72.2042 -91.6548 GPRESSURE: 41619000 -279.773 -106.959 445.324 -81.643 -441.463 175.254 477.286 144.38 -38.2224 PRESSAVG: 41619000 1.79858 -26.6198 -62.0071 -26.6198 16.0049 -11.8777 -62.0071 -11.8777 5.01721 GPRESSAVG: 41619000 1.58686 -25.4576 -62.9797 -27.7406 17.9348 -11.8534 -62.1328 -11.8568 6.8949 TIMING: 41619000 CPU: 27180, 0.00933737/step Wall: 27180, 0.00933737/step, 21.7379 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41619000 1852.1883 10335.8576 6868.0306 81.9294 -81459.9871 553.8648 0.0000 0.0000 24559.5445 -37208.5719 312.1059 -61768.1163 -37018.5149 309.8718 -265.9584 -253.1528 351084.5336 7.6069 8.8055 PRESSURE: 41619500 -198.348 -230.933 282.404 -230.933 -240.568 -0.608328 282.404 -0.608328 -224.84 GPRESSURE: 41619500 -171.181 -315.85 453.743 -342.996 -203.203 -87.1562 225.156 -111.922 -264.961 PRESSAVG: 41619500 -20.8472 -12.8328 50.8923 -12.8328 31.8314 4.05166 50.8923 4.05166 -6.07795 GPRESSAVG: 41619500 -20.3112 -15.2257 52.4804 -16.6864 31.2997 2.38243 49.1426 3.72918 -6.13397 TIMING: 41619500 CPU: 27184.6, 0.00924654/step Wall: 27184.6, 0.00924654/step, 21.5252 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41619500 1925.8354 10375.6803 6903.4624 94.3772 -81327.7282 672.7440 0.0000 0.0000 24455.6984 -36899.9306 310.7862 -61355.6289 -36733.5451 309.9979 -221.2521 -213.1154 350489.1440 1.6354 1.6182 WRITING COORDINATES TO DCD FILE AT STEP 41620000 WRITING COORDINATES TO RESTART FILE AT STEP 41620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41620000 130.643 -126.947 161.003 -126.947 444.428 19.4179 161.003 19.4179 402.171 GPRESSURE: 41620000 280.835 14.8878 147.103 -84.4593 380.469 -0.54775 32.1139 98.4888 404.852 PRESSAVG: 41620000 -8.14979 48.255 -26.2688 48.255 38.8137 2.99239 -26.2688 2.99239 9.4486 GPRESSAVG: 41620000 -6.81041 48.271 -27.7713 48.4417 38.6455 2.13857 -24.9093 4.64074 9.21334 TIMING: 41620000 CPU: 27189.3, 0.00931295/step Wall: 27189.3, 0.00931295/step, 21.6785 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41620000 1910.9657 10413.8553 6848.0500 100.3985 -80986.9052 431.0862 0.0000 0.0000 24420.8793 -36861.6704 310.3437 -61282.5496 -36684.4569 311.2759 325.7473 355.3856 350161.2395 13.3708 13.6828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41620000 LDB: ============= START OF LOAD BALANCING ============== 27192.7 LDB: ============== END OF LOAD BALANCING =============== 27192.7 LDB: =============== DONE WITH MIGRATION ================ 27192.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27193 LDB: Largest compute 1184 load 0.041481 is 12.6% of average load 0.330509 LDB: Average compute 0.011245 is 3.4% of average load 0.330509 LDB: TIME 27193 LOAD: AVG 0.330509 MAX 0.351249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27193.1 LOAD: AVG 0.330509 MAX 0.351249 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27193.1 LOAD: AVG 0.330509 MAX 0.347353 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27193.1 LDB: =============== DONE WITH MIGRATION ================ 27193.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41620500 -198.613 194.329 282.965 194.329 -119.981 246.706 282.965 246.706 -16.5208 GPRESSURE: 41620500 -190.718 109.841 183.328 167.833 18.8867 270.327 73.7291 192.832 -78.5488 PRESSAVG: 41620500 -6.51148 -46.4159 -60.2286 -46.4159 24.3233 36.3705 -60.2286 36.3705 -30.9873 GPRESSAVG: 41620500 -6.59004 -46.2355 -60.1732 -46.227 25.9272 37.875 -59.7297 37.3934 -30.0728 TIMING: 41620500 CPU: 27193.9, 0.00925394/step Wall: 27193.9, 0.00925394/step, 21.5398 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41620500 1919.5881 10434.2194 6759.0314 102.1023 -80916.8305 382.3863 0.0000 0.0000 24389.7981 -36929.7051 309.9487 -61319.5031 -36747.9138 310.2123 -111.7050 -83.4602 352454.9165 -4.3918 -3.5785 PRESSURE: 41621000 155.88 -76.3662 -61.1385 -76.3662 -316.286 -288.501 -61.1385 -288.501 114.162 GPRESSURE: 41621000 203.753 -202.899 9.5854 -135.735 -300.434 -307.415 -7.51971 -284.996 84.7519 PRESSAVG: 41621000 19.7875 20.4034 -17.2691 20.4034 30.9116 -12.0168 -17.2691 -12.0168 -6.20781 GPRESSAVG: 41621000 18.3917 17.0584 -17.9003 20.1281 28.1885 -13.1501 -16.4038 -11.7135 -7.14486 TIMING: 41621000 CPU: 27198.6, 0.00930855/step Wall: 27198.6, 0.00930855/step, 21.6656 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41621000 1927.2551 10428.2391 6811.0676 85.7914 -81242.2740 738.9215 0.0000 0.0000 24471.7499 -36779.2495 310.9902 -61250.9994 -36596.8551 310.6118 -15.4144 -3.9764 350282.2541 14.8304 13.1451 PRESSURE: 41621500 73.8652 -67.9039 266.129 -67.9039 -192.348 -81.4049 266.129 -81.4049 133.068 GPRESSURE: 41621500 95.7596 6.49447 322.59 -188.296 -208.371 -20.5003 64.2813 -31.8892 154.981 PRESSAVG: 41621500 -8.17094 66.7308 9.81053 66.7308 9.44919 -11.043 9.81053 -11.043 0.793334 GPRESSAVG: 41621500 -9.22497 65.9341 11.4058 65.8119 8.49994 -9.51842 9.79337 -10.7876 2.24045 TIMING: 41621500 CPU: 27203.2, 0.00933385/step Wall: 27203.2, 0.00933385/step, 21.7232 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41621500 1936.6858 10441.2857 6847.0144 89.6738 -81312.0270 560.8773 0.0000 0.0000 24383.4905 -37052.9996 309.8686 -61436.4901 -36873.3804 311.1129 4.8618 14.1232 349905.7499 0.6905 0.5051 LDB: ============= START OF LOAD BALANCING ============== 27207.6 LDB: ============== END OF LOAD BALANCING =============== 27207.6 LDB: =============== DONE WITH MIGRATION ================ 27207.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27207.9 LDB: Largest compute 1884 load 0.041149 is 12.5% of average load 0.328335 LDB: Average compute 0.011231 is 3.4% of average load 0.328335 LDB: TIME 27207.9 LOAD: AVG 0.328335 MAX 0.351433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27207.9 LOAD: AVG 0.328335 MAX 0.351433 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27207.9 LOAD: AVG 0.328335 MAX 0.345586 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27207.9 LDB: =============== DONE WITH MIGRATION ================ 27207.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41622000 212.223 -42.148 104.417 -42.148 367.637 -109.661 104.417 -109.661 704.767 GPRESSURE: 41622000 359.685 -39.2584 163.346 -166.772 353.522 -122.15 111.927 -41.382 593.951 PRESSAVG: 41622000 28.2588 41.7527 -3.11916 41.7527 -24.4422 -58.3515 -3.11916 -58.3515 2.08337 GPRESSAVG: 41622000 29.1801 43.0061 -3.43268 42.4102 -26.7556 -58.6363 -1.59768 -59.0715 2.52514 TIMING: 41622000 CPU: 27207.9, 0.00931139/step Wall: 27207.9, 0.00931139/step, 21.6697 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41622000 1916.5565 10373.2829 6861.6953 95.2964 -81204.0389 505.6366 0.0000 0.0000 24329.3461 -37122.2252 309.1805 -61451.5712 -36956.1387 310.3784 428.2088 435.7190 349997.9044 1.9667 1.6499 PRESSURE: 41622500 -515.096 88.9102 89.6096 88.9102 -211.545 -148.966 89.6096 -148.966 57.8742 GPRESSURE: 41622500 -353.436 39.7482 -26.9866 -27.8909 -159.184 -125.975 136.162 -243.356 -106.879 PRESSAVG: 41622500 33.3864 -9.01401 -9.09334 -9.01401 -29.6907 0.540803 -9.09334 0.540803 8.92758 GPRESSAVG: 41622500 33.6178 -7.78686 -9.38113 -8.09536 -28.0613 -1.73908 -10.4282 1.75285 7.404 TIMING: 41622500 CPU: 27212.5, 0.00926851/step Wall: 27212.5, 0.00926851/step, 21.5686 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41622500 1931.8226 10351.8530 6894.5924 85.1413 -81306.1179 603.6164 0.0000 0.0000 24573.5318 -36865.5604 312.2836 -61439.0922 -36683.8938 309.7355 -222.9223 -206.4997 349844.0718 4.2078 4.3202 PRESSURE: 41623000 -500.555 140.019 94.7872 140.019 -131.263 -26.0264 94.7872 -26.0264 -225.016 GPRESSURE: 41623000 -401.378 211.572 108.405 228.236 -183.17 -237.478 105.257 -9.19249 -221.209 PRESSAVG: 41623000 17.0859 45.1371 -48.4771 45.1371 -30.5692 -13.6194 -48.4771 -13.6194 20.7172 GPRESSAVG: 41623000 14.0554 45.5785 -48.332 46.2609 -31.8525 -11.7711 -49.7801 -14.0699 22.3005 TIMING: 41623000 CPU: 27217.2, 0.00928323/step Wall: 27217.2, 0.00928323/step, 21.6016 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41623000 1862.6220 10433.9489 6888.7087 77.7531 -81293.6969 559.3494 0.0000 0.0000 24379.8524 -37091.4625 309.8223 -61471.3149 -36908.4424 310.7129 -285.6116 -268.5854 350843.8235 2.4113 1.5011 LDB: ============= START OF LOAD BALANCING ============== 27222.4 LDB: ============== END OF LOAD BALANCING =============== 27222.4 LDB: =============== DONE WITH MIGRATION ================ 27222.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27222.8 LDB: Largest compute 1184 load 0.041124 is 12.5% of average load 0.329501 LDB: Average compute 0.011240 is 3.4% of average load 0.329501 LDB: TIME 27222.8 LOAD: AVG 0.329501 MAX 0.358446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27222.8 LOAD: AVG 0.329501 MAX 0.358446 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27222.8 LOAD: AVG 0.329501 MAX 0.347074 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27222.8 LDB: =============== DONE WITH MIGRATION ================ 27222.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41623500 410.504 264.656 47.9297 264.656 774.103 -185.115 47.9297 -185.115 68.2013 GPRESSURE: 41623500 489.308 156.783 -105.796 347.491 733.775 -140.139 -16.8552 -364.174 75.2053 PRESSAVG: 41623500 13.751 -24.9882 -52.9486 -24.9882 -9.8211 -13.8639 -52.9486 -13.8639 25.0001 GPRESSAVG: 41623500 14.6651 -24.2096 -52.0464 -25.2133 -10.8818 -14.5526 -50.7873 -13.2296 24.9931 TIMING: 41623500 CPU: 27221.8, 0.00933853/step Wall: 27221.8, 0.00933853/step, 21.7289 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41623500 1888.9186 10442.6089 6837.0576 94.9259 -81566.1949 828.2348 0.0000 0.0000 24403.5248 -37070.9243 310.1232 -61474.4491 -36907.4845 309.6595 417.6028 432.7629 349333.9484 9.6433 9.5921 PRESSURE: 41624000 -356.205 -51.7475 -1.70174 -51.7475 -576.987 202.263 -1.70174 202.263 42.0947 GPRESSURE: 41624000 -472.088 -89.1535 63.0569 71.3975 -485.936 50.0408 -64.4914 121.836 157.944 PRESSAVG: 41624000 10.3744 9.28442 -67.6932 9.28442 3.07978 -12.4902 -67.6932 -12.4902 10.626 GPRESSAVG: 41624000 8.57961 10.1901 -68.8437 8.28074 4.0043 -12.4009 -69.7486 -12.4451 10.146 TIMING: 41624000 CPU: 27226.5, 0.00927228/step Wall: 27226.5, 0.00927228/step, 21.5735 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41624000 1872.6185 10344.6157 6823.1791 90.3561 -80641.8568 159.0059 0.0000 0.0000 24416.8795 -36935.2021 310.2929 -61352.0816 -36745.2129 310.6896 -297.0325 -266.6936 351483.5108 8.0267 7.5766 PRESSURE: 41624500 8.83189 153.193 168.123 153.193 -404.483 -30.5668 168.123 -30.5668 294.246 GPRESSURE: 41624500 10.2634 239.738 100.648 0.805792 -355.494 -152.532 93.4014 -207.509 264.48 PRESSAVG: 41624500 -57.4218 -36.4064 -26.168 -36.4064 49.4486 -44.296 -26.168 -44.296 9.68196 GPRESSAVG: 41624500 -57.9699 -35.447 -25.4224 -35.0965 48.3229 -44.1543 -25.7585 -45.174 9.65858 TIMING: 41624500 CPU: 27231.1, 0.00921727/step Wall: 27231.1, 0.00921726/step, 21.4442 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41624500 1891.2498 10468.5356 6906.0962 101.8221 -81503.5491 562.3437 0.0000 0.0000 24468.3559 -37105.1458 310.9471 -61573.5017 -36932.5980 310.4060 -33.8019 -26.9171 349464.2866 0.5696 0.0039 LDB: ============= START OF LOAD BALANCING ============== 27237.2 LDB: ============== END OF LOAD BALANCING =============== 27237.2 LDB: =============== DONE WITH MIGRATION ================ 27237.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27237.6 LDB: Largest compute 1184 load 0.041830 is 12.7% of average load 0.330252 LDB: Average compute 0.011288 is 3.4% of average load 0.330252 LDB: TIME 27237.6 LOAD: AVG 0.330252 MAX 0.352655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27237.6 LOAD: AVG 0.330252 MAX 0.352655 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27237.6 LOAD: AVG 0.330252 MAX 0.347314 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27237.6 LDB: =============== DONE WITH MIGRATION ================ 27237.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41625000 WRITING COORDINATES TO RESTART FILE AT STEP 41625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41625000 -308.48 8.72166 -16.6403 8.72166 -351.31 83.716 -16.6403 83.716 -85.8679 GPRESSURE: 41625000 -395.055 -173.37 -74.0485 -2.18198 -250.72 34.7924 -11.5257 -16.9657 -41.4623 PRESSAVG: 41625000 -65.8605 21.8626 -78.9995 21.8626 56.6021 24.1533 -78.9995 24.1533 14.1967 GPRESSAVG: 41625000 -66.3529 21.357 -79.9099 19.9517 54.2854 23.5654 -78.9115 25.5216 13.2486 TIMING: 41625000 CPU: 27235.7, 0.00932591/step Wall: 27235.7, 0.00932591/step, 21.6957 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41625000 1937.4117 10331.4504 6903.9206 72.8218 -81615.6570 625.1195 0.0000 0.0000 24325.7453 -37419.1876 309.1347 -61744.9329 -37234.5161 309.9146 -248.5527 -229.0792 349795.7379 1.6461 0.3937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41625000 PRESSURE: 41625500 18.6029 -4.02703 -141.901 -4.02703 -222.769 22.3409 -141.901 22.3409 71.789 GPRESSURE: 41625500 79.0926 42.8683 -353.993 -95.2244 -184.67 38.9713 -93.4017 168.53 33.3313 PRESSAVG: 41625500 -87.4097 64.4096 -20.5893 64.4096 42.3636 -44.2021 -20.5893 -44.2021 17.3501 GPRESSAVG: 41625500 -87.5287 64.9634 -20.2586 65.2516 41.1234 -43.4705 -21.806 -43.0992 17.4542 TIMING: 41625500 CPU: 27240.4, 0.00929687/step Wall: 27240.4, 0.00929687/step, 21.6269 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41625500 1922.2634 10539.7115 6879.7952 94.1492 -81597.5084 715.0242 0.0000 0.0000 24602.0633 -36844.5016 312.6462 -61446.5649 -36663.1067 310.4055 -44.1256 -24.0819 350338.2340 -9.2320 -9.6504 PRESSURE: 41626000 -224.878 -41.2156 -22.4021 -41.2156 -26.8679 0.838567 -22.4021 0.838567 -137.384 GPRESSURE: 41626000 -112.287 -216.24 -111.594 -62.4598 -65.7891 -23.1962 119.599 -58.0244 -94.8689 PRESSAVG: 41626000 -18.5568 33.7843 -31.9531 33.7843 34.612 -18.5074 -31.9531 -18.5074 6.07973 GPRESSAVG: 41626000 -19.9981 32.8448 -32.7465 34.0434 33.5804 -18.29 -31.7702 -17.2165 7.08009 TIMING: 41626000 CPU: 27245, 0.00929754/step Wall: 27245, 0.00929754/step, 21.6271 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41626000 1881.9421 10449.2179 6807.2068 89.5222 -81327.5084 474.0828 0.0000 0.0000 24349.4998 -37276.0367 309.4366 -61625.5365 -37105.5974 310.5978 -129.7100 -90.9817 349204.3704 7.3783 6.8875 PRESSURE: 41626500 516.515 34.7025 239.264 34.7025 734.226 314.483 239.264 314.483 199.81 GPRESSURE: 41626500 642.831 -137.482 227.24 9.51337 763.647 248.309 28.4755 457.426 84.472 PRESSAVG: 41626500 18.877 -11.96 -9.38351 -11.96 -31.8616 32.2146 -9.38351 32.2146 5.16526 GPRESSAVG: 41626500 18.5695 -11.2414 -9.90898 -11.2935 -31.0715 33.3977 -12.1576 31.1125 4.11653 TIMING: 41626500 CPU: 27249.7, 0.0092755/step Wall: 27249.7, 0.0092755/step, 21.5746 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41626500 1884.9455 10311.5864 6858.5889 95.2259 -81767.9648 870.1673 0.0000 0.0000 24399.9635 -37347.4873 310.0779 -61747.4508 -37179.9208 309.0452 483.5167 496.9832 349316.2815 -2.6064 -2.7951 LDB: ============= START OF LOAD BALANCING ============== 27252.1 LDB: ============== END OF LOAD BALANCING =============== 27252.1 LDB: =============== DONE WITH MIGRATION ================ 27252.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27252.5 LDB: Largest compute 3319 load 0.041157 is 12.5% of average load 0.329651 LDB: Average compute 0.011232 is 3.4% of average load 0.329651 LDB: TIME 27252.5 LOAD: AVG 0.329651 MAX 0.358353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27252.5 LOAD: AVG 0.329651 MAX 0.358353 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27252.5 LOAD: AVG 0.329651 MAX 0.347328 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27252.5 LDB: =============== DONE WITH MIGRATION ================ 27252.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41627000 -115.118 308.278 144.348 308.278 -129.966 -24.7608 144.348 -24.7608 -383.518 GPRESSURE: 41627000 -3.59961 356.9 110.662 347.553 -223.935 -248.821 153.786 31.3445 -297.116 PRESSAVG: 41627000 62.1559 -16.4818 12.1648 -16.4818 -6.8075 21.6164 12.1648 21.6164 -0.12672 GPRESSAVG: 41627000 61.7857 -15.2721 9.93362 -16.4608 -6.62096 19.7935 12.3318 22.7438 -0.664788 TIMING: 41627000 CPU: 27254.3, 0.009342/step Wall: 27254.3, 0.009342/step, 21.7279 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41627000 1964.8408 10312.7160 6902.9283 83.0087 -81544.7308 461.5097 0.0000 0.0000 24365.3362 -37454.3912 309.6379 -61819.7273 -37280.8982 308.9779 -209.5340 -174.8837 348452.3675 18.4072 18.1667 PRESSURE: 41627500 203.169 262.283 -315.227 262.283 32.579 -184.084 -315.227 -184.084 500.897 GPRESSURE: 41627500 210.477 83.078 -191.409 269.401 104.447 -51.4222 -251.017 -139.992 501.723 PRESSAVG: 41627500 -3.95739 9.17998 -32.3572 9.17998 15.5572 20.4194 -32.3572 20.4194 11.7265 GPRESSAVG: 41627500 -3.27032 9.09187 -31.4414 9.56579 17.5678 23.8307 -30.8244 17.8548 11.5968 TIMING: 41627500 CPU: 27259, 0.0093223/step Wall: 27259, 0.0093223/step, 21.6808 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41627500 1907.8037 10518.9626 6823.3665 93.8842 -81600.5129 825.6253 0.0000 0.0000 24453.9523 -36976.9182 310.7640 -61430.8705 -36805.3214 310.5723 245.5483 272.2158 350305.8408 7.7754 8.6314 PRESSURE: 41628000 12.8185 36.1704 86.8013 36.1704 86.9113 56.4637 86.8013 56.4637 -156.066 GPRESSURE: 41628000 -56.2928 -77.6646 97.5784 204.335 135.437 117.09 24.3317 108.872 -72.3473 PRESSAVG: 41628000 -5.69132 -55.1398 -23.4475 -55.1398 0.320571 40.5734 -23.4475 40.5734 3.38382 GPRESSAVG: 41628000 -4.16946 -56.264 -23.6942 -54.4129 1.45616 40.5533 -23.9682 41.0126 1.98925 TIMING: 41628000 CPU: 27263.6, 0.00927317/step Wall: 27263.6, 0.00927317/step, 21.5653 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41628000 1867.9045 10432.4740 6843.3884 102.4393 -81045.1463 501.0477 0.0000 0.0000 24204.8830 -37093.0095 307.5988 -61297.8925 -36924.0901 309.9431 -18.7787 2.2658 350818.0411 -0.6623 -0.2413 LDB: ============= START OF LOAD BALANCING ============== 27267 LDB: ============== END OF LOAD BALANCING =============== 27267 LDB: =============== DONE WITH MIGRATION ================ 27267 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27267.4 LDB: Largest compute 3084 load 0.041137 is 12.6% of average load 0.327359 LDB: Average compute 0.011206 is 3.4% of average load 0.327359 LDB: TIME 27267.4 LOAD: AVG 0.327359 MAX 0.35147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27267.4 LOAD: AVG 0.327359 MAX 0.35147 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27267.4 LOAD: AVG 0.327359 MAX 0.345031 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27267.4 LDB: =============== DONE WITH MIGRATION ================ 27267.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41628500 -222.359 394.171 108.988 394.171 -563.861 447.714 108.988 447.714 -277.921 GPRESSURE: 41628500 -240.798 246.363 187.235 201.628 -546.009 394.385 81.2288 380.253 -195.655 PRESSAVG: 41628500 24.8847 2.48283 -49.5193 2.48283 -42.6502 36.3899 -49.5193 36.3899 4.4903 GPRESSAVG: 41628500 25.8134 3.71353 -50.098 1.12112 -43.8977 36.5111 -47.8965 36.101 4.72856 TIMING: 41628500 CPU: 27268.3, 0.00923963/step Wall: 27268.3, 0.00923963/step, 21.486 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41628500 1980.1511 10578.9091 6867.1355 93.2709 -80968.9542 327.3553 0.0000 0.0000 24369.1604 -36752.9718 309.6865 -61122.1322 -36583.5401 310.7768 -354.7135 -327.4871 350068.2862 -4.4251 -4.4519 PRESSURE: 41629000 46.8308 -12.5623 -187.252 -12.5623 -20.3991 98.8686 -187.252 98.8686 -49.9154 GPRESSURE: 41629000 105.64 0.701162 -35.1278 4.77266 -24.2269 86.0452 -221.35 -202.467 -118.406 PRESSAVG: 41629000 -3.07783 37.8254 27.7645 37.8254 -22.0205 -32.4956 27.7645 -32.4956 -25.2178 GPRESSAVG: 41629000 -4.1997 37.3157 28.0506 38.8962 -21.7117 -30.503 27.1077 -33.3797 -25.4558 TIMING: 41629000 CPU: 27272.9, 0.00930747/step Wall: 27272.9, 0.00930747/step, 21.6425 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41629000 1957.1422 10545.6803 6857.4260 93.6631 -80998.1187 452.7044 0.0000 0.0000 24434.0758 -36657.4268 310.5114 -61091.5026 -36469.3862 312.2270 -7.8279 -12.3310 350594.5135 -16.7720 -17.1224 PRESSURE: 41629500 583.798 429.966 -406.599 429.966 435.805 -51.0673 -406.599 -51.0673 473.46 GPRESSURE: 41629500 524.257 391.389 -303.32 423.777 569.976 44.0047 -343.461 -44.3838 388.25 PRESSAVG: 41629500 23.9156 -31.1025 -14.4398 -31.1025 22.6343 6.22788 -14.4398 6.22788 -3.33583 GPRESSAVG: 41629500 23.0005 -28.5543 -13.7987 -30.0441 23.3035 5.97289 -15.303 3.82742 -2.16627 TIMING: 41629500 CPU: 27277.6, 0.00934705/step Wall: 27277.6, 0.00934705/step, 21.7332 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41629500 1909.6291 10298.0645 6867.2134 91.9702 -81561.0145 868.6230 0.0000 0.0000 24433.5164 -37091.9979 310.5043 -61525.5143 -36921.4786 310.7665 497.6877 494.1612 349501.8183 14.4047 14.7126 LDB: ============= START OF LOAD BALANCING ============== 27281.9 LDB: ============== END OF LOAD BALANCING =============== 27281.9 LDB: =============== DONE WITH MIGRATION ================ 27281.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27282.3 LDB: Largest compute 3316 load 0.043325 is 13.1% of average load 0.330299 LDB: Average compute 0.011288 is 3.4% of average load 0.330299 LDB: TIME 27282.3 LOAD: AVG 0.330299 MAX 0.356694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27282.3 LOAD: AVG 0.330299 MAX 0.356694 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27282.3 LOAD: AVG 0.330299 MAX 0.347057 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27282.3 LDB: =============== DONE WITH MIGRATION ================ 27282.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41630000 WRITING COORDINATES TO RESTART FILE AT STEP 41630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41630000 84.8908 -213.399 293.771 -213.399 -864.057 236.119 293.771 236.119 -437.692 GPRESSURE: 41630000 215.517 -115.484 331.055 -366.984 -872.708 219.964 423.443 244.011 -486.192 PRESSAVG: 41630000 -43.4845 36.6914 -10.1173 36.6914 90.1964 32.1268 -10.1173 32.1268 31.2713 GPRESSAVG: 41630000 -41.7792 35.9091 -11.7331 36.2728 88.8295 30.7756 -9.75831 33.7625 32.3104 TIMING: 41630000 CPU: 27282.3, 0.00933482/step Wall: 27282.3, 0.00933482/step, 21.7035 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41630000 1913.9518 10404.5438 6869.8158 99.5226 -80992.1753 436.4895 0.0000 0.0000 24418.9770 -36848.8748 310.3195 -61267.8518 -36682.3524 310.5685 -405.6193 -381.1275 349668.5220 25.9944 26.4536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41630000 PRESSURE: 41630500 260.977 95.2892 -290.686 95.2892 209.399 -16.6836 -290.686 -16.6836 -99.1818 GPRESSURE: 41630500 313.227 125.659 -305.283 -95.4166 196.792 -67.4152 -200.461 -119.233 -26.057 PRESSAVG: 41630500 -40.5307 -32.8019 25.3737 -32.8019 -4.74402 60.298 25.3737 60.298 11.0112 GPRESSAVG: 41630500 -41.2971 -33.7316 26.6987 -34.5315 -3.3888 60.7003 25.7706 59.1871 13.3722 TIMING: 41630500 CPU: 27286.9, 0.00927717/step Wall: 27286.9, 0.00927717/step, 21.5681 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41630500 1867.8184 10442.8223 6839.7989 93.8741 -81357.9575 598.4664 0.0000 0.0000 24535.4949 -36979.6825 311.8003 -61515.1774 -36798.5712 310.8274 123.7316 161.3206 349022.3693 -11.4212 -10.4379 PRESSURE: 41631000 -48.2889 229.6 -291.896 229.6 123.155 -229.046 -291.896 -229.046 -162.516 GPRESSURE: 41631000 -89.9011 162.687 -315.126 160.999 212.838 -324.737 -151.091 -8.94074 -121.483 PRESSAVG: 41631000 38.0514 -9.63756 11.33 -9.63756 -66.0449 -28.4339 11.33 -28.4339 20.9674 GPRESSAVG: 41631000 40.5479 -8.37762 13.5062 -8.49659 -67.618 -30.8754 10.6808 -26.5868 21.2904 TIMING: 41631000 CPU: 27291.5, 0.00925014/step Wall: 27291.5, 0.00925014/step, 21.504 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41631000 1951.1426 10465.6755 6875.0126 79.4216 -81254.7075 555.3200 0.0000 0.0000 24487.9445 -36840.1908 311.1960 -61328.1353 -36666.9993 310.8246 -29.2164 0.4848 348763.6002 -2.3420 -1.9266 LDB: ============= START OF LOAD BALANCING ============== 27296.8 LDB: ============== END OF LOAD BALANCING =============== 27296.8 LDB: =============== DONE WITH MIGRATION ================ 27296.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27297.1 LDB: Largest compute 454 load 0.043304 is 13.1% of average load 0.329564 LDB: Average compute 0.011277 is 3.4% of average load 0.329564 LDB: TIME 27297.1 LOAD: AVG 0.329564 MAX 0.355535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27297.1 LOAD: AVG 0.329564 MAX 0.355535 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27297.1 LOAD: AVG 0.329564 MAX 0.347407 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27297.1 LDB: =============== DONE WITH MIGRATION ================ 27297.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41631500 -136.059 -54.1544 57.4906 -54.1544 66.9146 71.2613 57.4906 71.2613 535.493 GPRESSURE: 41631500 -93.0076 -92.3932 -146.906 -127.431 -10.5332 88.45 60.7047 66.7902 653.14 PRESSAVG: 41631500 82.7672 26.5017 25.579 26.5017 -8.78902 31.9422 25.579 31.9422 -6.57325 GPRESSAVG: 41631500 81.3636 24.9381 24.7861 25.1839 -8.18308 32.2154 25.9335 33.1929 -6.49294 TIMING: 41631500 CPU: 27296.2, 0.00930417/step Wall: 27296.2, 0.00930417/step, 21.6283 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41631500 1895.4785 10466.6976 6852.0754 102.7969 -81327.6389 470.0277 0.0000 0.0000 24306.9744 -37233.5884 308.8962 -61540.5629 -37049.5898 310.8557 155.4495 183.1998 348616.2312 22.4683 22.2292 PRESSURE: 41632000 216.41 -175.044 25.3704 -175.044 106.405 173.052 25.3704 173.052 179.11 GPRESSURE: 41632000 205.553 -213.873 -133.549 -45.9885 188.555 269.346 161.276 300.078 120.855 PRESSAVG: 41632000 -66.02 20.9659 55.3974 20.9659 4.84641 59.9651 55.3974 59.9651 17.2436 GPRESSAVG: 41632000 -65.5321 20.8762 56.1632 21.7974 5.9768 59.2663 55.9632 57.8975 17.2713 TIMING: 41632000 CPU: 27300.8, 0.00924933/step Wall: 27300.8, 0.00924933/step, 21.4995 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41632000 1894.6111 10449.2523 6820.3987 87.5000 -81588.4445 797.8829 0.0000 0.0000 24307.9913 -37230.8082 308.9091 -61538.7995 -37054.9988 309.3816 167.3083 171.6542 350337.5464 -14.6433 -14.0946 PRESSURE: 41632500 47.1249 -60.7327 -343.435 -60.7327 -330.737 -467.609 -343.435 -467.609 142.079 GPRESSURE: 41632500 -8.56355 -87.3131 -280.699 -59.2653 -285.851 -398.294 -288.214 -334.719 159.566 PRESSAVG: 41632500 -22.2954 15.9139 70.094 15.9139 2.16738 -42.9205 70.094 -42.9205 -4.34939 GPRESSAVG: 41632500 -22.2935 18.4523 70.887 15.3977 1.97908 -43.0115 69.8026 -43.5352 -2.75014 TIMING: 41632500 CPU: 27305.4, 0.0092687/step Wall: 27305.4, 0.0092687/step, 21.5433 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41632500 1903.8777 10340.7020 6828.6454 86.8287 -81488.6032 755.6077 0.0000 0.0000 24448.3594 -37124.5823 310.6929 -61572.9416 -36946.9361 310.3846 -47.1776 -44.9496 350098.9518 -8.1591 -7.6882 LDB: ============= START OF LOAD BALANCING ============== 27311.6 LDB: ============== END OF LOAD BALANCING =============== 27311.6 LDB: =============== DONE WITH MIGRATION ================ 27311.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27312 LDB: Largest compute 3319 load 0.040011 is 12.2% of average load 0.329070 LDB: Average compute 0.011245 is 3.4% of average load 0.329070 LDB: TIME 27312 LOAD: AVG 0.32907 MAX 0.354144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27312 LOAD: AVG 0.32907 MAX 0.354144 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27312 LOAD: AVG 0.32907 MAX 0.346524 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27312 LDB: =============== DONE WITH MIGRATION ================ 27312 Info: useSync: 1 useProxySync: 0 PRESSURE: 41633000 -240.379 210.036 -374.737 210.036 -588.144 -2.57468 -374.737 -2.57468 455.594 GPRESSURE: 41633000 -226.261 294.217 -326.332 270.276 -468.871 -35.531 -412.195 93.0412 338.029 PRESSAVG: 41633000 11.1217 58.5874 39.4405 58.5874 28.0187 -88.0368 39.4405 -88.0368 -25.5192 GPRESSAVG: 41633000 11.8927 60.1563 41.0148 58.8107 28.2806 -87.0476 39.4592 -86.7041 -24.4036 TIMING: 41633000 CPU: 27310.1, 0.00924429/step Wall: 27310.1, 0.00924429/step, 21.4853 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41633000 1910.4044 10516.6901 6799.8714 85.6852 -81188.8125 534.0265 0.0000 0.0000 24244.2690 -37097.8659 308.0993 -61342.1349 -36924.9900 309.7880 -124.3096 -119.0342 351032.1052 4.5404 5.2566 PRESSURE: 41633500 202.325 49.318 -337.265 49.318 42.1903 -283.826 -337.265 -283.826 -185.211 GPRESSURE: 41633500 237.667 78.5234 -172.222 -61.8353 142.276 -174.197 -373.347 -322.229 -171.597 PRESSAVG: 41633500 7.99788 7.8307 35.4136 7.8307 6.46921 -25.4189 35.4136 -25.4189 4.72341 GPRESSAVG: 41633500 7.58038 8.64506 35.6205 7.89165 7.0892 -24.4907 36.5607 -27.7105 4.99304 TIMING: 41633500 CPU: 27314.7, 0.00922796/step Wall: 27314.7, 0.00922796/step, 21.446 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41633500 1925.2067 10463.7841 6890.7637 83.3368 -81474.1064 717.3130 0.0000 0.0000 24415.9703 -36977.7318 310.2813 -61393.7022 -36786.8985 309.8696 19.7682 69.4488 349335.4319 6.3968 6.5542 PRESSURE: 41634000 -183.989 -227.695 39.2157 -227.695 -396.291 178.384 39.2157 178.384 -422.873 GPRESSURE: 41634000 -240.702 -167.624 -47.6214 -371.636 -261.38 101.396 199.876 -31.6357 -481.792 PRESSAVG: 41634000 -14.7945 -55.9632 7.53188 -55.9632 -35.1314 -10.8522 7.53188 -10.8522 18.9851 GPRESSAVG: 41634000 -13.9772 -56.4718 6.65386 -56.8547 -36.4852 -10.2829 4.91122 -10.1628 17.635 TIMING: 41634000 CPU: 27319.3, 0.00921049/step Wall: 27319.3, 0.00921049/step, 21.4041 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41634000 1887.2323 10519.1502 6952.0150 87.6093 -81314.0820 473.3798 0.0000 0.0000 24354.8139 -37039.8816 309.5041 -61394.6955 -36849.3590 311.0808 -334.3841 -327.9576 350107.0011 -10.3136 -10.9424 PRESSURE: 41634500 -429.476 48.963 476.275 48.963 398.935 187.384 476.275 187.384 -194.92 GPRESSURE: 41634500 -426.182 49.1182 536.11 -62.6145 398.09 59.3092 429.001 39.0247 -126.454 PRESSAVG: 41634500 -2.64672 -32.999 -39.9354 -32.999 -1.15908 3.04301 -39.9354 3.04301 1.18666 GPRESSAVG: 41634500 -4.23253 -30.8649 -38.6598 -32.3565 -2.10776 2.98942 -38.2159 2.37535 0.370915 TIMING: 41634500 CPU: 27323.9, 0.00920079/step Wall: 27323.9, 0.00920079/step, 21.3803 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41634500 1853.7615 10489.6448 6868.3860 87.5781 -81742.7242 770.1009 0.0000 0.0000 24540.2132 -37133.0396 311.8602 -61673.2528 -36957.7829 309.9543 -75.1536 -51.5150 349867.0514 -0.8730 -1.9898 LDB: ============= START OF LOAD BALANCING ============== 27326.3 LDB: ============== END OF LOAD BALANCING =============== 27326.3 LDB: =============== DONE WITH MIGRATION ================ 27326.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27326.7 LDB: Largest compute 732 load 0.042000 is 12.8% of average load 0.329407 LDB: Average compute 0.011237 is 3.4% of average load 0.329407 LDB: TIME 27326.7 LOAD: AVG 0.329407 MAX 0.35336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27326.7 LOAD: AVG 0.329407 MAX 0.35336 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27326.7 LOAD: AVG 0.329407 MAX 0.346967 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27326.7 LDB: =============== DONE WITH MIGRATION ================ 27326.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41635000 WRITING COORDINATES TO RESTART FILE AT STEP 41635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41635000 196.725 -179.564 24.422 -179.564 -143.575 68.9851 24.422 68.9851 -160.522 GPRESSURE: 41635000 256.472 -91.8981 -208.714 -157.252 -250.673 53.9062 -19.1961 118.167 -100.889 PRESSAVG: 41635000 -50.7582 34.433 18.8462 34.433 38.7379 51.7845 18.8462 51.7845 23.5617 GPRESSAVG: 41635000 -51.9799 33.6567 18.128 36.1878 38.8564 52.2628 18.3246 49.8879 23.0779 TIMING: 41635000 CPU: 27328.5, 0.00929647/step Wall: 27328.5, 0.00929647/step, 21.6014 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41635000 1923.6139 10357.0419 6850.5539 88.5887 -81510.0930 733.4842 0.0000 0.0000 24553.8757 -37002.9347 312.0338 -61556.8105 -36811.3532 310.0159 -35.7908 -31.6968 350417.9850 3.8471 3.3182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41635000 PRESSURE: 41635500 51.4065 -50.1041 -181.427 -50.1041 2.49248 185.099 -181.427 185.099 -488.459 GPRESSURE: 41635500 218.943 -76.3934 -236.517 34.9344 -87.8193 141.811 -142.083 77.1992 -495.123 PRESSAVG: 41635500 -9.28782 -23.764 32.7813 -23.764 -32.1938 -13.3487 32.7813 -13.3487 -9.59163 GPRESSAVG: 41635500 -8.08518 -24.0912 33.4339 -25.3777 -32.6704 -14.9247 32.8947 -14.3625 -9.66995 TIMING: 41635500 CPU: 27333.1, 0.00923165/step Wall: 27333.1, 0.00923165/step, 21.4495 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41635500 1940.7730 10439.6672 6816.4447 94.9837 -81286.3563 681.5716 0.0000 0.0000 24473.7693 -36839.1468 311.0158 -61312.9162 -36665.6856 311.1210 -144.8533 -121.3329 350737.6634 -17.0244 -16.8085 PRESSURE: 41636000 -71.7635 165.881 24.2732 165.881 -247.609 107.836 24.2732 107.836 0.317077 GPRESSURE: 41636000 -57.4115 221.66 -50.9899 121.15 -157.962 -30.6656 -94.0746 30.8477 -57.3486 PRESSAVG: 41636000 50.923 12.4569 6.8734 12.4569 -22.5291 60.8535 6.8734 60.8535 -10.2174 GPRESSAVG: 41636000 50.5202 14.6627 6.03213 11.1813 -24.3693 59.328 8.14585 60.0797 -12.1212 TIMING: 41636000 CPU: 27337.8, 0.00923225/step Wall: 27337.8, 0.00923225/step, 21.4496 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41636000 1934.9116 10446.4833 6854.2407 106.6836 -81144.0869 512.8381 0.0000 0.0000 24298.5823 -36990.3473 308.7895 -61288.9296 -36812.3579 311.7971 -106.3520 -90.9075 350956.8816 6.0588 4.6765 LDB: ============= START OF LOAD BALANCING ============== 27341.1 LDB: ============== END OF LOAD BALANCING =============== 27341.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27341.1 LDB: ============= START OF LOAD BALANCING ============== 27341.5 LDB: Largest compute 502 load 0.040038 is 12.2% of average load 0.329119 LDB: Average compute 0.011248 is 3.4% of average load 0.329119 LDB: TIME 27341.5 LOAD: AVG 0.329119 MAX 0.357228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27341.5 LOAD: AVG 0.329119 MAX 0.357228 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27341.5 LOAD: AVG 0.329119 MAX 0.346861 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27341.5 LDB: =============== DONE WITH MIGRATION ================ 27341.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41636500 -153.872 271.747 19.873 271.747 -161.646 188.617 19.873 188.617 571.345 GPRESSURE: 41636500 -133.589 247.373 87.5339 365.533 -170.847 244.867 -14.5388 164.39 640.661 PRESSAVG: 41636500 -35.9642 -27.6341 0.531117 -27.6341 54.0536 12.7723 0.531117 12.7723 -6.77796 GPRESSAVG: 41636500 -34.3882 -26.2118 0.276726 -28.0307 54.8747 12.7737 2.78774 14.7512 -5.21603 TIMING: 41636500 CPU: 27342.4, 0.00926583/step Wall: 27342.4, 0.00926583/step, 21.5263 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41636500 1922.7066 10404.5062 6826.7570 98.8545 -81614.4260 717.3299 0.0000 0.0000 24407.3765 -37236.8954 310.1721 -61644.2719 -37068.8574 309.9857 85.2761 112.0750 350967.8109 3.7705 5.0902 PRESSURE: 41637000 -34.9766 343.836 291.259 343.836 44.5027 -138.736 291.259 -138.736 -457.452 GPRESSURE: 41637000 -93.5506 -15.0581 306.357 297.182 11.5171 -239.829 150.819 -228.521 -351.255 PRESSAVG: 41637000 -28.0639 53.905 97.6638 53.905 -5.23699 28.7907 97.6638 28.7907 -16.8709 GPRESSAVG: 41637000 -27.5624 52.586 95.06 54.7294 -6.13861 30.2822 96.8527 29.2974 -17.5862 TIMING: 41637000 CPU: 27347, 0.00926237/step Wall: 27347, 0.00926237/step, 21.517 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41637000 1915.8152 10364.8713 6855.8197 85.7388 -81534.5468 615.8106 0.0000 0.0000 24392.2596 -37304.2315 309.9800 -61696.4912 -37119.2316 308.7543 -149.3087 -144.4295 350645.1755 -16.7239 -17.0958 PRESSURE: 41637500 -281.293 168.664 -64.3241 168.664 -531.327 -134.43 -64.3241 -134.43 8.63761 GPRESSURE: 41637500 -432.726 83.9353 -25.0774 483.087 -504.733 -305.354 -89.2782 102.776 157.971 PRESSAVG: 41637500 -32.9511 -11.7469 39.0012 -11.7469 37.8771 -10.5574 39.0012 -10.5574 5.19949 GPRESSAVG: 41637500 -32.5779 -10.8816 39.4699 -10.1558 37.8022 -10.972 39.3862 -8.34121 6.18005 TIMING: 41637500 CPU: 27351.7, 0.00926632/step Wall: 27351.7, 0.00926632/step, 21.5249 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41637500 1941.1439 10356.8628 6822.1810 94.8509 -81403.2920 586.2063 0.0000 0.0000 24027.9327 -37574.1143 305.3501 -61602.0470 -37397.4603 308.5005 -267.9942 -259.8298 351322.1840 3.3752 3.8015 LDB: ============= START OF LOAD BALANCING ============== 27356 LDB: ============== END OF LOAD BALANCING =============== 27356 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27356 LDB: ============= START OF LOAD BALANCING ============== 27356.4 LDB: Largest compute 166 load 0.042372 is 12.9% of average load 0.329409 LDB: Average compute 0.011208 is 3.4% of average load 0.329409 LDB: TIME 27356.4 LOAD: AVG 0.329409 MAX 0.359475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27356.4 LOAD: AVG 0.329409 MAX 0.359475 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27356.4 LOAD: AVG 0.329409 MAX 0.347291 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27356.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27356.4 PRESSURE: 41638000 -373.451 153.128 126.313 153.128 205.27 -14.8977 126.313 -14.8977 181.81 GPRESSURE: 41638000 -394.499 92.6126 168.216 47.2214 380.538 -26.0232 217.852 43.9627 56.9409 PRESSAVG: 41638000 -40.0941 3.42755 114.907 3.42755 -5.62959 24.0851 114.907 24.0851 35.51 GPRESSAVG: 41638000 -38.5824 2.51411 115.51 3.99086 -7.51554 25.1616 114.469 25.4915 35.1349 TIMING: 41638000 CPU: 27356.3, 0.00934348/step Wall: 27356.3, 0.00934348/step, 21.7028 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41638000 1899.4232 10511.8399 6789.5378 91.0902 -81311.2715 819.9226 0.0000 0.0000 24142.8132 -37056.6446 306.8100 -61199.4577 -36889.2527 309.5817 4.5432 14.3267 351401.5996 -3.4046 -3.6543 PRESSURE: 41638500 -136.554 44.6638 274.478 44.6638 -24.6726 -158.816 274.478 -158.816 -627.042 GPRESSURE: 41638500 -159.801 -133.564 113.312 170.822 85.4283 -91.7583 219.337 -190.765 -628.852 PRESSAVG: 41638500 -77.3615 -25.4222 -0.109913 -25.4222 73.3533 35.4522 -0.109913 35.4522 24.1734 GPRESSAVG: 41638500 -77.9011 -24.1175 0.751641 -25.5961 72.3401 34.1752 1.55242 35.6188 25.4291 TIMING: 41638500 CPU: 27361, 0.00932425/step Wall: 27361, 0.00932425/step, 21.6569 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41638500 1933.5822 10352.0551 6836.3927 86.6865 -81474.8642 787.7714 0.0000 0.0000 24301.5758 -37176.8005 308.8276 -61478.3763 -36999.1203 309.3248 -262.7563 -234.4082 351786.9441 6.7217 6.6227 PRESSURE: 41639000 -78.2484 -77.9928 -114.65 -77.9928 596.506 -121.279 -114.65 -121.279 -30.3573 GPRESSURE: 41639000 29.5075 -93.8509 -79.0195 -101.42 469.229 13.0403 -18.2198 -142.768 -15.2695 PRESSAVG: 41639000 25.3121 -57.2448 72.4879 -57.2448 -19.7811 39.4629 72.4879 39.4629 -7.78096 GPRESSAVG: 41639000 26.066 -57.6805 72.194 -59.1976 -18.4218 38.2048 72.2389 40.7676 -8.57705 TIMING: 41639000 CPU: 27365.6, 0.00928875/step Wall: 27365.6, 0.00928875/step, 21.5731 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41639000 1917.1762 10380.9882 6881.0857 99.0384 -81629.4046 864.4193 0.0000 0.0000 24227.7467 -37258.9502 307.8894 -61486.6969 -37083.3976 308.8584 162.6336 161.1558 350081.3690 -0.7500 -0.3109 LDB: ============= START OF LOAD BALANCING ============== 27370.9 LDB: ============== END OF LOAD BALANCING =============== 27370.9 LDB: =============== DONE WITH MIGRATION ================ 27370.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27371.3 LDB: Largest compute 732 load 0.043126 is 13.1% of average load 0.329911 LDB: Average compute 0.011255 is 3.4% of average load 0.329911 LDB: TIME 27371.3 LOAD: AVG 0.329911 MAX 0.351716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27371.3 LOAD: AVG 0.329911 MAX 0.351716 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27371.3 LOAD: AVG 0.329911 MAX 0.347373 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27371.3 LDB: =============== DONE WITH MIGRATION ================ 27371.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41639500 -209.573 0.307393 182.617 0.307393 993.487 234.711 182.617 234.711 647.652 GPRESSURE: 41639500 34.9804 68.7861 153.103 5.81834 846.951 426.15 120.014 10.2271 654.192 PRESSAVG: 41639500 18.4003 7.99124 17.1151 7.99124 -1.14089 19.8863 17.1151 19.8863 12.459 GPRESSAVG: 41639500 18.0425 8.41766 17.3575 9.01472 -1.36439 19.3101 18.1139 20.8996 11.8808 TIMING: 41639500 CPU: 27370.3, 0.00931939/step Wall: 27370.3, 0.00931938/step, 21.643 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41639500 1856.6692 10345.9757 6799.0107 84.8850 -81459.8587 751.9098 0.0000 0.0000 24270.4363 -37350.9721 308.4319 -61621.4084 -37170.4192 308.5929 477.1889 512.0412 351331.2658 9.9061 9.5196 WRITING COORDINATES TO DCD FILE AT STEP 41640000 WRITING COORDINATES TO RESTART FILE AT STEP 41640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41640000 -112.293 201.335 39.6859 201.335 127.376 142.125 39.6859 142.125 382.721 GPRESSURE: 41640000 -87.901 191.25 225.891 303.047 217.802 70.2559 50.4462 169.776 357.802 PRESSAVG: 41640000 -3.88309 -0.366397 19.1507 -0.366397 -31.5722 110.62 19.1507 110.62 -13.6101 GPRESSAVG: 41640000 -4.9251 0.146329 19.0281 0.00501475 -30.9198 110.287 20.5463 109.317 -11.9533 TIMING: 41640000 CPU: 27374.9, 0.00925078/step Wall: 27374.9, 0.00925078/step, 21.4824 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41640000 1893.2075 10661.2302 6807.6717 94.7339 -81238.3075 579.3959 0.0000 0.0000 24388.8445 -36813.2239 309.9366 -61202.0683 -36650.0487 309.6554 132.6010 162.5676 352219.3105 -16.3551 -15.9327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41640000 PRESSURE: 41640500 -136.038 -164.081 105.821 -164.081 -505.132 60.827 105.821 60.827 -177.122 GPRESSURE: 41640500 -324.263 -262.533 141.639 5.672 -236.061 133.077 84.2068 -34.461 -218.584 PRESSAVG: 41640500 -92.6712 -1.54092 60.5332 -1.54092 52.0842 30.4806 60.5332 30.4806 -16.018 GPRESSAVG: 41640500 -92.2008 -2.01591 59.3003 -0.565862 52.7742 29.8249 58.1885 31.1536 -18.0526 TIMING: 41640500 CPU: 27379.5, 0.00926388/step Wall: 27379.5, 0.00926388/step, 21.5115 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41640500 1917.2764 10361.4404 6852.3112 77.2324 -81232.0183 452.6435 0.0000 0.0000 24551.6785 -37019.4359 312.0059 -61571.1144 -36839.1002 310.6401 -272.7643 -259.6360 353044.0900 -18.8684 -19.1597 LDB: ============= START OF LOAD BALANCING ============== 27385.7 LDB: ============== END OF LOAD BALANCING =============== 27385.7 LDB: =============== DONE WITH MIGRATION ================ 27385.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27386.1 LDB: Largest compute 3083 load 0.041375 is 12.6% of average load 0.327893 LDB: Average compute 0.011220 is 3.4% of average load 0.327893 LDB: TIME 27386.1 LOAD: AVG 0.327893 MAX 0.35476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27386.1 LOAD: AVG 0.327893 MAX 0.35476 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27386.1 LOAD: AVG 0.327893 MAX 0.345633 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27386.1 LDB: =============== DONE WITH MIGRATION ================ 27386.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41641000 -353.547 27.8142 322.852 27.8142 64.4185 228.265 322.852 228.265 146.604 GPRESSURE: 41641000 -369.814 204.901 387.089 -132.76 101.036 273.588 409.412 26.3004 227.512 PRESSAVG: 41641000 -15.0926 63.6586 51.2532 63.6586 45.0819 13.4371 51.2532 13.4371 2.42883 GPRESSAVG: 41641000 -14.2277 63.9481 50.8144 60.3001 45.1942 16.574 53.2225 13.1367 1.53276 TIMING: 41641000 CPU: 27384.2, 0.00929496/step Wall: 27384.2, 0.00929496/step, 21.5824 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41641000 1873.9534 10463.5783 6835.6966 94.7928 -81177.3314 599.7688 0.0000 0.0000 24347.8697 -36961.6718 309.4159 -61309.5415 -36790.2029 310.2927 -47.5080 -13.7557 351952.8458 10.8060 10.8331 PRESSURE: 41641500 -479.984 -239.788 -290.208 -239.788 177.058 350.738 -290.208 350.738 702.036 GPRESSURE: 41641500 -312.134 -280.636 -228.211 -192.517 130.782 432.416 -194.112 387.093 596.918 PRESSAVG: 41641500 -53.6848 -27.3747 0.427395 -27.3747 -11.5515 -6.80968 0.427395 -6.80968 5.10424 GPRESSAVG: 41641500 -52.5256 -28.6693 0.0428673 -28.5061 -12.7081 -9.5838 0.056283 -5.90922 5.96912 TIMING: 41641500 CPU: 27388.8, 0.00927357/step Wall: 27388.8, 0.00927357/step, 21.5314 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41641500 1904.7493 10547.4005 6885.0734 77.5424 -81164.7691 452.6343 0.0000 0.0000 24431.2671 -36866.1022 310.4757 -61297.3693 -36695.4075 310.4816 133.0368 138.5219 351455.8393 -20.0440 -19.7549 PRESSURE: 41642000 -455.967 123.029 -202.739 123.029 90.2751 197.903 -202.739 197.903 312.821 GPRESSURE: 41642000 -542.759 55.1664 -208.262 -50.2251 308.927 237.71 -377.849 228.486 212.242 PRESSAVG: 41642000 -53.3904 -10.0326 17.57 -10.0326 50.0988 26.6712 17.57 26.6712 23.8866 GPRESSAVG: 41642000 -53.7346 -10.411 16.4735 -9.77836 50.0738 28.1002 17.4678 26.6337 23.6724 TIMING: 41642000 CPU: 27393.5, 0.00927829/step Wall: 27393.5, 0.00927829/step, 21.5411 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41642000 1912.7292 10451.1543 6920.0472 94.5051 -81529.9760 632.7359 0.0000 0.0000 24502.0367 -37016.7676 311.3751 -61518.8043 -36839.7210 310.1552 -17.6237 -7.1965 349811.0916 6.8650 6.6705 PRESSURE: 41642500 111.422 87.2684 -22.2727 87.2684 -116.552 -104 -22.2727 -104 894.954 GPRESSURE: 41642500 183.823 38.6179 -52.7021 197.563 -149.456 -130.133 64.802 -52.8354 915.85 PRESSAVG: 41642500 -9.17488 -21.7816 -0.35734 -21.7816 -45.1933 -7.22202 -0.35734 -7.22202 22.5059 GPRESSAVG: 41642500 -8.05738 -21.929 0.844155 -23.5413 -45.6365 -8.13617 -0.175144 -7.62147 22.4294 TIMING: 41642500 CPU: 27398.1, 0.00930294/step Wall: 27398.1, 0.00930294/step, 21.597 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41642500 1884.1124 10504.9348 6904.6142 79.6915 -81400.2075 560.6502 0.0000 0.0000 24318.3149 -37147.8895 309.0403 -61466.2043 -36973.6476 309.8886 296.6081 316.7391 350289.7711 -10.6208 -10.4215 LDB: ============= START OF LOAD BALANCING ============== 27400.6 LDB: ============== END OF LOAD BALANCING =============== 27400.6 LDB: =============== DONE WITH MIGRATION ================ 27400.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27401 LDB: Largest compute 3084 load 0.040214 is 12.2% of average load 0.329563 LDB: Average compute 0.011235 is 3.4% of average load 0.329563 LDB: TIME 27401 LOAD: AVG 0.329563 MAX 0.353291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27401 LOAD: AVG 0.329563 MAX 0.353291 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27401 LOAD: AVG 0.329563 MAX 0.347391 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27401 LDB: =============== DONE WITH MIGRATION ================ 27401 Info: useSync: 1 useProxySync: 0 PRESSURE: 41643000 67.5454 123.941 -142.96 123.941 561.369 7.05209 -142.96 7.05209 280.326 GPRESSURE: 41643000 61.2176 -10.6826 -206.497 161.576 573.253 -132.817 -219.666 -18.276 406.46 PRESSAVG: 41643000 46.5795 37.6747 -15.6251 37.6747 -23.8944 55.0482 -15.6251 55.0482 -0.134006 GPRESSAVG: 41643000 48.6068 38.0923 -16.8843 36.7222 -23.0205 55.0021 -16.4042 54.0264 -0.00358068 TIMING: 41643000 CPU: 27402.8, 0.00927004/step Wall: 27402.8, 0.00927004/step, 21.5194 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41643000 1857.9385 10491.0355 6850.8303 97.9737 -81368.6264 545.3493 0.0000 0.0000 24441.4086 -37084.0905 310.6046 -61525.4991 -36902.1421 310.1807 303.0799 346.9771 349822.2681 7.5170 8.5276 PRESSURE: 41643500 -369.742 21.3652 -21.9942 21.3652 -278.028 216.186 -21.9942 216.186 -316.505 GPRESSURE: 41643500 -134.385 84.1721 68.3899 104.2 -323.671 184.908 -39.1224 144.794 -419.613 PRESSAVG: 41643500 3.67505 29.1365 -55.0023 29.1365 31.9544 20.3754 -55.0023 20.3754 -16.2442 GPRESSAVG: 41643500 3.35019 30.0359 -55.53 30.7034 31.3608 19.869 -53.9729 19.2964 -16.6867 TIMING: 41643500 CPU: 27407.4, 0.00923449/step Wall: 27407.4, 0.00923449/step, 21.4356 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41643500 1918.9272 10487.3904 6869.9574 102.0588 -81352.0305 587.5401 0.0000 0.0000 24445.7565 -36940.4001 310.6599 -61386.1566 -36763.5435 310.7389 -321.4251 -292.5562 350911.9291 6.4617 6.0081 PRESSURE: 41644000 -190.025 -27.7068 -356.564 -27.7068 -18.2602 182.915 -356.564 182.915 -490.191 GPRESSURE: 41644000 -107.853 32.4976 -239.547 -65.0792 -66.797 49.2447 -245.439 190.848 -464.769 PRESSAVG: 41644000 7.70543 34.2578 -10.7022 34.2578 -56.8598 50.1049 -10.7022 50.1049 -37.2618 GPRESSAVG: 41644000 7.51593 32.2717 -10.5751 33.7034 -57.4156 48.9878 -10.0762 49.9621 -36.1305 TIMING: 41644000 CPU: 27412, 0.00924663/step Wall: 27412, 0.00924663/step, 21.4625 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41644000 1946.5301 10358.0967 6841.0804 77.0310 -81470.0451 664.3644 0.0000 0.0000 24357.9407 -37225.0019 309.5439 -61582.9426 -37042.7384 309.9177 -232.8257 -213.1398 350918.4817 -28.8054 -28.6767 LDB: ============= START OF LOAD BALANCING ============== 27415.4 LDB: ============== END OF LOAD BALANCING =============== 27415.4 LDB: =============== DONE WITH MIGRATION ================ 27415.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27415.7 LDB: Largest compute 454 load 0.044055 is 13.4% of average load 0.327950 LDB: Average compute 0.011237 is 3.4% of average load 0.327950 LDB: TIME 27415.7 LOAD: AVG 0.32795 MAX 0.35564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27415.7 LOAD: AVG 0.32795 MAX 0.35564 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27415.8 LOAD: AVG 0.32795 MAX 0.34556 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27415.8 LDB: =============== DONE WITH MIGRATION ================ 27415.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41644500 -121.636 260.057 147.446 260.057 71.9014 -140.6 147.446 -140.6 418.54 GPRESSURE: 41644500 -114.338 200.4 140.705 221.699 104.849 -81.8601 208.265 -312.164 418.015 PRESSAVG: 41644500 -38.6387 3.091 0.432543 3.091 22.5337 -8.71888 0.432543 -8.71888 10.2381 GPRESSAVG: 41644500 -39.3022 2.99443 1.40044 2.06511 23.3927 -9.28475 0.781924 -7.24285 9.40284 TIMING: 41644500 CPU: 27416.6, 0.00923076/step Wall: 27416.6, 0.00923076/step, 21.4243 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41644500 1836.2871 10456.8118 6872.6898 95.0194 -81081.4223 598.7421 0.0000 0.0000 24352.1764 -36869.6956 309.4706 -61221.8720 -36680.6905 310.2445 122.9351 136.1754 351719.0621 -1.9556 -2.1689 WRITING COORDINATES TO DCD FILE AT STEP 41645000 WRITING COORDINATES TO RESTART FILE AT STEP 41645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41645000 68.3274 -257.652 43.7032 -257.652 -161.69 355.703 43.7032 355.703 28.3721 GPRESSURE: 41645000 -26.8572 -52.6528 72.0253 -398.893 -175.51 315.18 251.428 395.337 123.509 PRESSAVG: 41645000 -21.9868 19.8221 15.3932 19.8221 -22.5267 12.0389 15.3932 12.0389 13.1241 GPRESSAVG: 41645000 -22.2681 20.7547 15.0658 20.6625 -22.5517 12.7306 15.7379 11.9207 13.4138 TIMING: 41645000 CPU: 27421.3, 0.00927599/step Wall: 27421.3, 0.00927599/step, 21.528 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41645000 1901.4419 10555.5586 6810.0912 87.5038 -80956.1718 532.4055 0.0000 0.0000 24270.7961 -36798.3748 308.4364 -61069.1708 -36624.3441 310.9397 -21.6635 -26.2860 351661.4266 -10.4631 -10.4687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41645000 PRESSURE: 41645500 -202.004 84.38 -42.2391 84.38 74.3252 90.3018 -42.2391 90.3018 80.5121 GPRESSURE: 41645500 -215.023 -37.6426 -171.168 13.6383 47.4559 153.623 126.206 -60.5516 149.186 PRESSAVG: 41645500 -35.544 34.5587 53.1575 34.5587 29.2248 -12.8796 53.1575 -12.8796 5.78007 GPRESSAVG: 41645500 -36.2053 34.9829 50.3858 34.7515 29.6603 -11.6295 52.7479 -15.0183 6.92504 TIMING: 41645500 CPU: 27425.9, 0.00922966/step Wall: 27425.9, 0.00922966/step, 21.4192 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41645500 1942.9042 10379.6338 6862.2315 93.9203 -81462.0036 792.3129 0.0000 0.0000 24544.8011 -36846.1999 311.9185 -61391.0010 -36668.4286 309.9794 -15.7224 -6.1270 350738.0143 -0.1797 0.1267 LDB: ============= START OF LOAD BALANCING ============== 27430.2 LDB: ============== END OF LOAD BALANCING =============== 27430.2 LDB: =============== DONE WITH MIGRATION ================ 27430.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27430.6 LDB: Largest compute 3083 load 0.044138 is 13.4% of average load 0.328811 LDB: Average compute 0.011226 is 3.4% of average load 0.328811 LDB: TIME 27430.6 LOAD: AVG 0.328811 MAX 0.353544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27430.6 LOAD: AVG 0.328811 MAX 0.353544 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27430.6 LOAD: AVG 0.328811 MAX 0.346518 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27430.6 LDB: =============== DONE WITH MIGRATION ================ 27430.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41646000 -572.727 36.4536 12.8625 36.4536 343.957 -129.214 12.8625 -129.214 -174.624 GPRESSURE: 41646000 -378.148 207.838 -49.1724 -50.9437 163.469 -292.02 -41.0969 -107.559 -130.243 PRESSAVG: 41646000 -52.2259 29.8164 -67.3613 29.8164 3.40766 -7.26778 -67.3613 -7.26778 -1.77865 GPRESSAVG: 41646000 -50.5162 31.3546 -68.1239 29.647 2.43761 -7.91852 -67.3258 -7.50467 -2.28495 TIMING: 41646000 CPU: 27430.5, 0.00929258/step Wall: 27430.5, 0.00929258/step, 21.5639 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41646000 1921.0340 10411.0085 6878.0360 87.1620 -81574.5061 654.1356 0.0000 0.0000 24320.2340 -37302.8960 309.0647 -61623.1300 -37126.8563 309.3565 -134.4647 -114.9741 349734.3971 -16.8656 -16.7879 PRESSURE: 41646500 -227.33 3.87216 115.574 3.87216 -287.955 237.64 115.574 237.64 257.751 GPRESSURE: 41646500 -115.282 -95.3403 -130.915 39.4242 -184.645 169.052 0.359144 291.993 133.998 PRESSAVG: 41646500 -60.8888 13.4001 20.552 13.4001 40.9841 17.0842 20.552 17.0842 1.63886 GPRESSAVG: 41646500 -61.2213 10.7056 20.1101 14.6511 40.4413 17.3798 19.3202 16.9507 1.27196 TIMING: 41646500 CPU: 27435.2, 0.00929542/step Wall: 27435.2, 0.00929542/step, 21.5693 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41646500 1906.8310 10464.1309 6808.3282 93.3544 -81379.3781 553.2483 0.0000 0.0000 24261.5452 -37291.9401 308.3189 -61553.4852 -37112.1099 308.6149 -85.8448 -55.3097 349978.1508 -6.0886 -6.5027 PRESSURE: 41647000 753.109 33.9632 -158.58 33.9632 202.003 131.301 -158.58 131.301 130.595 GPRESSURE: 41647000 671.936 -233.138 -218.384 26.646 215.324 118.599 -33.8117 364.441 237.365 PRESSAVG: 41647000 -25.693 -11.9371 40.6989 -11.9371 26.0212 11.259 40.6989 11.259 24.1182 GPRESSAVG: 41647000 -25.5548 -11.615 38.9102 -11.2021 25.7467 11.6761 39.8373 10.6717 25.2867 TIMING: 41647000 CPU: 27439.8, 0.00928458/step Wall: 27439.8, 0.00928458/step, 21.5428 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41647000 1900.2655 10421.4969 6827.8696 83.7377 -81764.2281 885.2078 0.0000 0.0000 24397.3969 -37248.2536 310.0453 -61645.6505 -37074.0408 308.8278 361.9023 374.8750 351664.6931 8.1488 8.4929 LDB: ============= START OF LOAD BALANCING ============== 27445 LDB: ============== END OF LOAD BALANCING =============== 27445 LDB: =============== DONE WITH MIGRATION ================ 27445 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27445.4 LDB: Largest compute 3083 load 0.044677 is 13.6% of average load 0.328783 LDB: Average compute 0.011209 is 3.4% of average load 0.328783 LDB: TIME 27445.4 LOAD: AVG 0.328783 MAX 0.349616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27445.4 LOAD: AVG 0.328783 MAX 0.349616 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27445.4 LOAD: AVG 0.328783 MAX 0.346575 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27445.4 LDB: =============== DONE WITH MIGRATION ================ 27445.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41647500 -1008.09 254.6 -194.798 254.6 -741.963 156.109 -194.798 156.109 -997.566 GPRESSURE: 41647500 -1033.88 257.442 -136.792 52.1451 -650.3 67.2625 11.8111 99.3524 -1029.98 PRESSAVG: 41647500 -5.77366 20.8825 22.8571 20.8825 -11.8876 -6.41758 22.8571 -6.41758 -10.6172 GPRESSAVG: 41647500 -3.02299 20.9734 24.1274 19.0484 -11.825 -5.98851 23.0045 -5.65607 -10.8327 TIMING: 41647500 CPU: 27444.4, 0.00927551/step Wall: 27444.4, 0.00927551/step, 21.5205 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41647500 1876.3521 10418.1228 6931.5328 97.2533 -81309.1539 499.5261 0.0000 0.0000 24436.7683 -37049.5984 310.5456 -61486.3668 -36868.7938 310.1348 -915.8743 -904.7211 352073.9713 -9.4261 -8.5602 PRESSURE: 41648000 -112.737 296.061 -121.471 296.061 -555.644 17.2703 -121.471 17.2703 -119.858 GPRESSURE: 41648000 -153.77 256.835 -203.777 168.056 -470.726 -40.0529 -92.525 -121.825 -128.188 PRESSAVG: 41648000 38.6251 -14.1057 53.2996 -14.1057 8.18484 -20.4701 53.2996 -20.4701 1.48133 GPRESSAVG: 41648000 36.9048 -14.5112 53.8904 -13.9999 7.5374 -21.7135 52.1323 -22.1548 4.38378 TIMING: 41648000 CPU: 27449.1, 0.00922651/step Wall: 27449.1, 0.00922651/step, 21.4055 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41648000 1955.9781 10431.7241 6852.9372 94.0631 -81233.5289 529.3355 0.0000 0.0000 24285.5704 -37083.9204 308.6242 -61369.4909 -36911.8552 310.2792 -262.7463 -250.8946 351058.1427 16.0971 16.2753 PRESSURE: 41648500 -379.315 245.488 452.37 245.488 -429.869 -218.901 452.37 -218.901 193.233 GPRESSURE: 41648500 -304.566 275.038 432.157 265.184 -209.247 -201.021 302.849 -12.6646 -61.6412 PRESSAVG: 41648500 -12.2752 13.4796 42.8261 13.4796 25.8449 32.2302 42.8261 32.2302 -16.2392 GPRESSAVG: 41648500 -11.3097 15.2855 43.2912 13.5468 25.0046 33.4587 43.3203 31.4764 -16.1349 TIMING: 41648500 CPU: 27453.7, 0.00925201/step Wall: 27453.7, 0.00925201/step, 21.4634 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41648500 1946.2455 10456.9871 6897.0255 102.4566 -81380.2804 580.5777 0.0000 0.0000 24284.3996 -37112.5885 308.6093 -61396.9881 -36944.8876 310.3763 -205.3170 -191.8181 350336.9613 -0.8899 -0.8133 LDB: ============= START OF LOAD BALANCING ============== 27459.9 LDB: ============== END OF LOAD BALANCING =============== 27459.9 LDB: =============== DONE WITH MIGRATION ================ 27459.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27460.2 LDB: Largest compute 3083 load 0.041742 is 12.7% of average load 0.327507 LDB: Average compute 0.011206 is 3.4% of average load 0.327507 LDB: TIME 27460.2 LOAD: AVG 0.327507 MAX 0.353938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27460.2 LOAD: AVG 0.327507 MAX 0.353938 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27460.2 LOAD: AVG 0.327507 MAX 0.345213 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27460.2 LDB: =============== DONE WITH MIGRATION ================ 27460.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41649000 481.369 161.974 -49.4066 161.974 423.788 -232.532 -49.4066 -232.532 238.555 GPRESSURE: 41649000 260.032 142.925 66.5112 197.258 681.29 -139.336 72.1705 -236.64 279.511 PRESSAVG: 41649000 -44.0665 88.5769 19.4166 88.5769 37.2183 -0.37227 19.4166 -0.37227 -30.0264 GPRESSAVG: 41649000 -44.6478 87.7105 17.7501 87.5668 37.2193 -2.47134 19.7121 0.639374 -30.2291 TIMING: 41649000 CPU: 27458.3, 0.00929846/step Wall: 27458.3, 0.00929846/step, 21.5699 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41649000 1928.6132 10323.5079 6833.8250 85.4902 -81441.5483 624.0724 0.0000 0.0000 24579.5923 -37066.4474 312.3607 -61646.0398 -36889.2117 310.7863 381.2377 406.9445 350288.8987 -12.2916 -12.5525 PRESSURE: 41649500 -649.707 -105.527 43.6719 -105.527 -41.8961 166.112 43.6719 166.112 49.6001 GPRESSURE: 41649500 -611.137 38.4902 -87.4258 -79.8148 -90.8285 198.196 -15.2733 94.0708 70.5915 PRESSAVG: 41649500 -68.9951 40.9713 13.6119 40.9713 30.0902 28.1096 13.6119 28.1096 -20.415 GPRESSAVG: 41649500 -68.2153 40.3587 14.7035 40.4508 29.8054 25.9342 11.9268 28.2634 -20.7301 TIMING: 41649500 CPU: 27463, 0.00931868/step Wall: 27463, 0.00931868/step, 21.6155 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41649500 1935.2965 10374.7539 6861.3644 90.1036 -81077.4440 437.4045 0.0000 0.0000 24606.4826 -36772.0386 312.7024 -61378.5212 -36581.1736 310.8180 -214.0011 -210.4581 350989.1789 -19.7733 -19.7133 WRITING COORDINATES TO DCD FILE AT STEP 41650000 WRITING COORDINATES TO RESTART FILE AT STEP 41650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41650000 349.465 -82.6977 -218.493 -82.6977 256.605 162.795 -218.493 162.795 122.356 GPRESSURE: 41650000 272.926 40.6658 -346.794 266.941 250.846 229.449 -144.185 164.777 247.325 PRESSAVG: 41650000 8.18214 51.2125 46.5106 51.2125 35.1963 7.05306 46.5106 7.05306 -2.71051 GPRESSAVG: 41650000 8.71754 51.2967 46.2412 50.3678 35.1842 6.88934 46.6477 7.98647 -2.8391 TIMING: 41650000 CPU: 27467.6, 0.00932153/step Wall: 27467.6, 0.00932153/step, 21.6208 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41650000 1898.6472 10340.8011 6843.7438 93.5186 -81138.6895 567.1229 0.0000 0.0000 24541.5567 -36853.2992 311.8773 -61394.8559 -36675.7517 312.0533 242.8085 257.0323 350478.0236 13.5560 13.6875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41650000 PRESSURE: 41650500 59.0093 -264.777 11.5163 -264.777 337.556 -479.779 11.5163 -479.779 -88.2594 GPRESSURE: 41650500 127.359 -198.085 -74.3247 -255.1 378.104 -284.834 -15.6248 -318.444 -164.236 PRESSAVG: 41650500 -49.3081 49.8251 39.6336 49.8251 51.4967 53.9525 39.6336 53.9525 9.71608 GPRESSAVG: 41650500 -49.1527 50.068 39.7362 50.0712 50.942 52.2873 41.3849 54.6649 9.43062 TIMING: 41650500 CPU: 27472.3, 0.00924415/step Wall: 27472.3, 0.00924414/step, 21.44 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41650500 1846.0944 10385.3732 6925.2246 100.1334 -81419.9553 604.3588 0.0000 0.0000 24469.3776 -37089.3933 310.9600 -61558.7709 -36915.5128 311.2004 102.7687 113.7425 349654.5434 3.9682 3.7400 LDB: ============= START OF LOAD BALANCING ============== 27474.7 LDB: ============== END OF LOAD BALANCING =============== 27474.7 LDB: =============== DONE WITH MIGRATION ================ 27474.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27475.1 LDB: Largest compute 3083 load 0.040611 is 12.3% of average load 0.330131 LDB: Average compute 0.011254 is 3.4% of average load 0.330131 LDB: TIME 27475.1 LOAD: AVG 0.330131 MAX 0.356163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27475.1 LOAD: AVG 0.330131 MAX 0.356163 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27475.1 LOAD: AVG 0.330131 MAX 0.347983 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27475.1 LDB: =============== DONE WITH MIGRATION ================ 27475.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41651000 247.843 -310.885 596.59 -310.885 22.5986 -171.642 596.59 -171.642 282.902 GPRESSURE: 41651000 308.518 -399.883 624.229 -161.541 136.512 -212.065 556.275 -62.3904 127.356 PRESSAVG: 41651000 -36.4066 33.4952 -4.3805 33.4952 58.6991 24.5225 -4.3805 24.5225 -7.76189 GPRESSAVG: 41651000 -38.2461 35.2512 -4.68741 29.5482 60.5814 24.4488 -7.31044 22.5701 -8.84027 TIMING: 41651000 CPU: 27476.9, 0.00926821/step Wall: 27476.9, 0.00926821/step, 21.4945 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41651000 1919.1043 10522.0426 6901.0977 84.3153 -81297.3255 659.4505 0.0000 0.0000 24461.8440 -36749.4711 310.8643 -61211.3151 -36577.8613 311.1866 184.4478 190.7954 351131.0545 4.8435 4.4984 PRESSURE: 41651500 704.025 48.6744 -170.691 48.6744 585.107 -253.365 -170.691 -253.365 809.8 GPRESSURE: 41651500 891.124 117.398 -230.3 43.51 529.497 -312.233 -159.153 -244.386 718.782 PRESSAVG: 41651500 19.3338 21.7174 -21.3569 21.7174 -21.5866 -38.395 -21.3569 -38.395 -7.19622 GPRESSAVG: 41651500 19.972 20.0582 -21.72 24.2418 -23.5631 -38.3838 -19.9975 -36.8489 -7.25801 TIMING: 41651500 CPU: 27481.5, 0.00921722/step Wall: 27481.5, 0.00921722/step, 21.375 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41651500 1853.6461 10429.8038 6932.8836 93.7738 -81403.5407 822.6907 0.0000 0.0000 24548.9440 -36721.7987 311.9712 -61270.7427 -36541.5030 310.8533 699.6438 713.1342 350505.5898 -3.1497 -3.6164 PRESSURE: 41652000 -54.4845 193.901 31.75 193.901 -310.173 325.602 31.75 325.602 -68.431 GPRESSURE: 41652000 73.9013 184.116 31.6987 372.664 -245.165 197.984 116.514 290.003 -120.253 PRESSAVG: 41652000 -33.2978 59.2219 14.199 59.2219 23.2356 -18.8456 14.199 -18.8456 -4.48682 GPRESSAVG: 41652000 -33.0817 61.8279 13.3586 56.4917 25.071 -16.971 15.2514 -17.6775 -4.58928 TIMING: 41652000 CPU: 27486.1, 0.00926561/step Wall: 27486.1, 0.00926562/step, 21.4859 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41652000 1998.7404 10412.0016 6864.8117 85.7843 -81515.4061 730.7016 0.0000 0.0000 24382.2898 -37041.0766 309.8533 -61423.3664 -36877.0597 311.0880 -144.3628 -97.1723 349681.9767 -4.8497 -4.2000 LDB: ============= START OF LOAD BALANCING ============== 27489.5 LDB: ============== END OF LOAD BALANCING =============== 27489.5 LDB: =============== DONE WITH MIGRATION ================ 27489.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27489.9 LDB: Largest compute 1184 load 0.040808 is 12.4% of average load 0.329975 LDB: Average compute 0.011241 is 3.4% of average load 0.329975 LDB: TIME 27489.9 LOAD: AVG 0.329975 MAX 0.353759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27489.9 LOAD: AVG 0.329975 MAX 0.353759 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27489.9 LOAD: AVG 0.329975 MAX 0.347885 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27489.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27489.9 PRESSURE: 41652500 -464.432 103.911 -5.45631 103.911 -51.9564 13.7446 -5.45631 13.7446 -390.815 GPRESSURE: 41652500 -500.636 -5.13911 -44.6912 173.649 -49.4079 171.64 67.2735 -80.8882 -313.728 PRESSAVG: 41652500 -20.982 35.0298 -23.8611 35.0298 -12.4216 41.5912 -23.8611 41.5912 22.3997 GPRESSAVG: 41652500 -21.7618 35.096 -24.7817 36.9125 -11.4194 44.9023 -22.5511 40.9947 23.4189 TIMING: 41652500 CPU: 27490.8, 0.00924519/step Wall: 27490.8, 0.00924519/step, 21.4373 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41652500 1935.6720 10543.2426 6902.1868 94.4009 -81379.4542 498.3107 0.0000 0.0000 24322.4033 -37083.2378 309.0923 -61405.6411 -36897.3706 310.5369 -302.4011 -287.9237 349689.4739 -3.6680 -3.2541 PRESSURE: 41653000 28.1329 205.459 8.59499 205.459 -456.861 -41.2636 8.59499 -41.2636 124.358 GPRESSURE: 41653000 -30.0142 -37.8349 14.4384 73.919 -334.5 -65.8668 -51.4714 77.7295 90.1812 PRESSAVG: 41653000 44.9311 16.3255 39.8892 16.3255 35.0828 34.6557 39.8892 34.6557 -25.7415 GPRESSAVG: 41653000 46.0229 16.6031 40.3239 12.579 34.5718 32.8873 39.4618 35.7656 -25.1187 TIMING: 41653000 CPU: 27495.4, 0.00927138/step Wall: 27495.4, 0.00927138/step, 21.4967 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41653000 1853.5075 10555.4517 6906.6319 84.9683 -81550.9477 675.1153 0.0000 0.0000 24527.5976 -36947.6756 311.6999 -61475.2732 -36766.7546 310.1953 -101.4568 -91.4442 349881.5973 18.0908 18.4920 PRESSURE: 41653500 -147.244 279.325 -253.178 279.325 -427.662 -95.667 -253.178 -95.667 -111.467 GPRESSURE: 41653500 11.7302 162.181 -140.085 357.651 -605.069 -21.6386 -389.15 -103.365 -101.224 PRESSAVG: 41653500 -36.4392 88.4253 -6.1945 88.4253 -3.24681 -7.0075 -6.1945 -7.0075 0.356146 GPRESSAVG: 41653500 -36.4856 90.2488 -4.31815 86.3967 -2.36287 -7.39031 -7.26395 -10.484 -0.555387 TIMING: 41653500 CPU: 27500, 0.00926337/step Wall: 27500, 0.00926337/step, 21.4769 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41653500 1927.3930 10414.7845 6880.3232 121.9517 -81757.8788 695.1040 0.0000 0.0000 24477.6777 -37240.6447 311.0655 -61718.3224 -37062.3700 310.5815 -228.7911 -231.5211 348331.8395 -13.1100 -13.1346 LDB: ============= START OF LOAD BALANCING ============== 27504.4 LDB: ============== END OF LOAD BALANCING =============== 27504.4 LDB: =============== DONE WITH MIGRATION ================ 27504.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27504.7 LDB: Largest compute 454 load 0.042614 is 12.9% of average load 0.330550 LDB: Average compute 0.011277 is 3.4% of average load 0.330550 LDB: TIME 27504.7 LOAD: AVG 0.33055 MAX 0.352706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27504.7 LOAD: AVG 0.33055 MAX 0.352706 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27504.7 LOAD: AVG 0.33055 MAX 0.348047 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27504.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27504.7 PRESSURE: 41654000 -229.391 237.848 -276.929 237.848 54.7591 168.187 -276.929 168.187 442.407 GPRESSURE: 41654000 -126.842 192.221 -185.215 318.494 -34.9157 122.262 -316.808 244.655 504.472 PRESSAVG: 41654000 15.2967 21.5648 -40.9263 21.5648 31.0388 33.4911 -40.9263 33.4911 22.1477 GPRESSAVG: 41654000 15.7489 20.1285 -40.9601 24.6685 30.7812 33.4341 -39.5289 32.558 22.6265 TIMING: 41654000 CPU: 27504.7, 0.00926196/step Wall: 27504.7, 0.00926196/step, 21.4723 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41654000 1955.1639 10552.1509 6867.0333 79.8897 -81643.6188 759.3668 0.0000 0.0000 24283.3999 -37146.6143 308.5966 -61430.0142 -36969.4309 309.3263 89.2583 114.2379 349846.1767 22.8277 23.0522 PRESSURE: 41654500 298.115 211.164 132.334 211.164 -256.2 -55.8261 132.334 -55.8261 -37.197 GPRESSURE: 41654500 156.931 145.006 145.275 162.81 -85.9129 -111.16 -174.535 12.788 -10.1422 PRESSAVG: 41654500 3.91208 38.6089 -18.5963 38.6089 -4.74451 20.2414 -18.5963 20.2414 -4.66372 GPRESSAVG: 41654500 5.08536 37.7613 -19.3279 38.0064 -4.74889 20.9719 -19.1773 19.5431 -6.41606 TIMING: 41654500 CPU: 27509.3, 0.00919262/step Wall: 27509.3, 0.00919262/step, 21.3103 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41654500 1897.8303 10552.7438 6868.9791 86.8480 -81509.4345 804.9388 0.0000 0.0000 24493.8994 -36804.1950 311.2717 -61298.0945 -36635.2915 311.1942 1.5728 20.2920 350456.7322 -1.8321 -2.0265 WRITING COORDINATES TO DCD FILE AT STEP 41655000 WRITING COORDINATES TO RESTART FILE AT STEP 41655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41655000 200.417 150.474 137.675 150.474 -198.779 -91.5337 137.675 -91.5337 -125.5 GPRESSURE: 41655000 286.442 228.156 118.603 123.638 -152.363 -117.148 237.285 -18.5475 -139.981 PRESSAVG: 41655000 -45.7845 20.3795 35.6235 20.3795 62.9018 -24.2074 35.6235 -24.2074 -5.51823 GPRESSAVG: 41655000 -46.9564 22.375 35.4449 21.4104 63.4163 -23.5429 33.9537 -23.3984 -4.73291 TIMING: 41655000 CPU: 27513.9, 0.00923849/step Wall: 27513.9, 0.00923849/step, 21.4153 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41655000 1921.5969 10542.4596 6852.0987 95.0943 -81249.1276 545.1375 0.0000 0.0000 24560.7159 -36732.0247 312.1208 -61292.7406 -36556.1777 311.8199 -41.2874 -1.9672 350548.7467 3.8664 3.9090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41655000 LDB: ============= START OF LOAD BALANCING ============== 27519.1 LDB: ============== END OF LOAD BALANCING =============== 27519.1 LDB: =============== DONE WITH MIGRATION ================ 27519.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27519.5 LDB: Largest compute 3083 load 0.044585 is 13.6% of average load 0.328858 LDB: Average compute 0.011235 is 3.4% of average load 0.328858 LDB: TIME 27519.5 LOAD: AVG 0.328858 MAX 0.349792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27519.5 LOAD: AVG 0.328858 MAX 0.349792 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27519.5 LOAD: AVG 0.328858 MAX 0.346232 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27519.5 LDB: =============== DONE WITH MIGRATION ================ 27519.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41655500 461.254 -191.146 37.0698 -191.146 -248.268 -135.745 37.0698 -135.745 -181.843 GPRESSURE: 41655500 302.205 -187.178 122.858 -82.856 -64.071 -170.236 -64.6665 123.495 -151.787 PRESSAVG: 41655500 50.392 11.2749 -5.79123 11.2749 -22.7254 19.8663 -5.79123 19.8663 -23.5343 GPRESSAVG: 41655500 50.553 8.9095 -5.38224 9.74852 -22.3317 19.8057 -4.31201 18.9691 -24.0546 TIMING: 41655500 CPU: 27518.5, 0.00926423/step Wall: 27518.5, 0.00926423/step, 21.4737 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41655500 1917.9341 10545.9188 6875.1495 101.9287 -81464.2192 629.2006 0.0000 0.0000 24571.2685 -36822.8188 312.2549 -61394.0874 -36643.3383 311.0254 10.3812 28.7825 349346.7770 1.3774 1.3889 PRESSURE: 41656000 439.105 74.9993 -9.17652 74.9993 210.214 -244.892 -9.17652 -244.892 27.9248 GPRESSURE: 41656000 457.364 16.155 -29.7828 50.4901 270.382 -193.851 37.7644 -288.057 -45.9706 PRESSAVG: 41656000 13.8108 13.0717 45.4738 13.0717 12.3627 30.4779 45.4738 30.4779 2.83851 GPRESSAVG: 41656000 14.4993 12.673 45.0968 13.7699 13.0187 30.2853 45.331 29.1022 2.92454 TIMING: 41656000 CPU: 27523.1, 0.00923307/step Wall: 27523.1, 0.00923307/step, 21.4002 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41656000 1892.3827 10312.5044 6820.9311 96.2023 -81433.5519 764.9716 0.0000 0.0000 24412.9483 -37133.6114 310.2429 -61546.5597 -36960.3916 309.2862 225.7481 227.2585 350213.4182 9.6707 10.1475 PRESSURE: 41656500 -671.269 -270.548 -264.411 -270.548 -383.062 -115.4 -264.411 -115.4 -325.862 GPRESSURE: 41656500 -709.457 -240.162 -386.752 -244.583 -297.133 -249.359 -248.65 -2.93824 -228.847 PRESSAVG: 41656500 -2.39306 -12.8446 4.22499 -12.8446 -33.9892 -20.3875 4.22499 -20.3875 16.296 GPRESSAVG: 41656500 -2.31196 -14.7298 1.81052 -11.5749 -32.303 -21.2736 5.97431 -19.7243 17.2851 TIMING: 41656500 CPU: 27527.7, 0.0092265/step Wall: 27527.7, 0.0092265/step, 21.3837 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41656500 1894.4677 10286.3553 6784.1182 95.3520 -81659.3435 904.8650 0.0000 0.0000 24561.2354 -37132.9499 312.1274 -61694.1853 -36947.0661 309.4509 -460.0641 -411.8125 351482.8372 -6.6954 -5.7766 LDB: ============= START OF LOAD BALANCING ============== 27533.9 LDB: ============== END OF LOAD BALANCING =============== 27533.9 LDB: =============== DONE WITH MIGRATION ================ 27533.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27534.3 LDB: Largest compute 1184 load 0.043471 is 13.2% of average load 0.328155 LDB: Average compute 0.011229 is 3.4% of average load 0.328155 LDB: TIME 27534.3 LOAD: AVG 0.328155 MAX 0.353044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27534.3 LOAD: AVG 0.328155 MAX 0.353044 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27534.3 LOAD: AVG 0.328155 MAX 0.345591 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27534.3 LDB: =============== DONE WITH MIGRATION ================ 27534.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41657000 251.871 -111.631 -75.6115 -111.631 86.9635 197.202 -75.6115 197.202 -39.5268 GPRESSURE: 41657000 342.867 -85.3383 -185.418 -63.833 241.583 88.305 102.244 229.444 -155.042 PRESSAVG: 41657000 -2.08742 -44.2494 34.234 -44.2494 41.606 3.90993 34.234 3.90993 -8.63825 GPRESSAVG: 41657000 -2.30255 -42.4851 33.9554 -43.7665 38.655 3.55594 34.7353 4.62207 -10.4815 TIMING: 41657000 CPU: 27532.4, 0.00926103/step Wall: 27532.4, 0.00926103/step, 21.4624 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41657000 1936.0552 10418.6334 6861.9124 101.3911 -81545.0496 693.4594 0.0000 0.0000 24397.9659 -37135.6321 310.0525 -61533.5980 -36956.2100 309.7060 99.7691 143.1363 349603.9914 10.2935 8.6236 PRESSURE: 41657500 257.077 -230.564 -214.969 -230.564 360.987 188.201 -214.969 188.201 624.978 GPRESSURE: 41657500 235.246 -238.875 -357.248 -283.851 423.423 183.491 -193.288 72.824 698.127 PRESSAVG: 41657500 -22.9998 -27.8968 -31.645 -27.8968 23.3523 -46.3465 -31.645 -46.3465 -21.0089 GPRESSAVG: 41657500 -21.6473 -27.9814 -30.3246 -28.2648 22.1986 -47.7408 -32.6391 -46.3465 -19.6973 TIMING: 41657500 CPU: 27537, 0.00921811/step Wall: 27537, 0.00921811/step, 21.3617 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41657500 1945.0643 10425.3701 6816.9808 104.0444 -81751.4691 742.6597 0.0000 0.0000 24297.5596 -37419.7902 308.7765 -61717.3498 -37247.9344 309.0437 414.3471 452.2651 347966.4378 -6.8855 -6.3820 PRESSURE: 41658000 -426.511 102.713 14.9821 102.713 240.307 131.762 14.9821 131.762 -154.586 GPRESSURE: 41658000 -302.481 103.591 77.3746 123.244 145.782 -52.5274 -0.862706 95.494 -221.326 PRESSAVG: 41658000 -28.0881 -49.2366 -25.8031 -49.2366 65.1026 17.5058 -25.8031 17.5058 10.8836 GPRESSAVG: 41658000 -28.4515 -49.238 -24.0956 -48.741 65.3649 17.9433 -26.5125 18.3569 11.6811 TIMING: 41658000 CPU: 27541.6, 0.00923277/step Wall: 27541.6, 0.00923277/step, 21.3944 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41658000 1923.7385 10498.6020 6835.9606 85.0293 -81648.8433 469.5388 0.0000 0.0000 24475.2032 -37360.7709 311.0341 -61835.9741 -37183.7069 309.2752 -113.5964 -126.0081 348842.9573 15.9660 16.1982 PRESSURE: 41658500 -346.408 -67.2886 301.68 -67.2886 -25.462 126.668 301.68 126.668 -245.982 GPRESSURE: 41658500 -416.777 -55.3093 309.747 -99.0391 117.536 144.372 382.504 100.55 -189.924 PRESSAVG: 41658500 18.2843 15.2586 -6.37261 15.2586 -29.4014 49.5785 -6.37261 49.5785 4.60146 GPRESSAVG: 41658500 16.5287 14.036 -6.50907 16.1004 -29.1799 50.6495 -6.47536 49.9059 3.86703 TIMING: 41658500 CPU: 27546.2, 0.00922266/step Wall: 27546.2, 0.00922266/step, 21.3697 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41658500 1919.5713 10338.2126 6851.4363 85.4833 -81595.1914 666.1016 0.0000 0.0000 24194.1321 -37540.2541 307.4622 -61734.3862 -37352.6765 308.5686 -205.9505 -163.0551 351000.8659 -2.1719 -2.9281 LDB: ============= START OF LOAD BALANCING ============== 27548.7 LDB: ============== END OF LOAD BALANCING =============== 27548.7 LDB: =============== DONE WITH MIGRATION ================ 27548.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27549 LDB: Largest compute 3083 load 0.041825 is 12.7% of average load 0.328707 LDB: Average compute 0.011245 is 3.4% of average load 0.328707 LDB: TIME 27549 LOAD: AVG 0.328707 MAX 0.353162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27549 LOAD: AVG 0.328707 MAX 0.353162 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27549.1 LOAD: AVG 0.328707 MAX 0.346029 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27549.1 LDB: =============== DONE WITH MIGRATION ================ 27549.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41659000 -289.363 244.003 20.0289 244.003 74.0976 86.6588 20.0289 86.6588 -335.571 GPRESSURE: 41659000 -228.701 43.409 -29.3742 169.914 -94.7157 197.851 162.058 25.3576 -197.203 PRESSAVG: 41659000 6.88311 -16.2126 -1.30808 -16.2126 -39.3745 26.6054 -1.30808 26.6054 34.0168 GPRESSAVG: 41659000 7.4921 -17.879 -1.13845 -15.0511 -38.555 27.3286 -0.0595147 24.8301 33.5828 TIMING: 41659000 CPU: 27550.8, 0.0092378/step Wall: 27550.8, 0.0092378/step, 21.4035 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41659000 1923.6008 10499.5721 6809.8425 92.7133 -81722.3912 784.5979 0.0000 0.0000 24444.1022 -37167.9625 310.6388 -61612.0647 -36992.0869 309.0605 -183.6119 -173.5399 349727.7712 0.5084 0.8400 PRESSURE: 41659500 346.047 116.621 -23.702 116.621 -37.3833 97.5311 -23.702 97.5311 -288.059 GPRESSURE: 41659500 330.166 178.901 29.6288 177.57 42.854 202.154 -89.0477 54.0811 -304.153 PRESSAVG: 41659500 -25.233 -14.4442 -3.25371 -14.4442 -10.9312 -31.2519 -3.25371 -31.2519 2.09038 GPRESSAVG: 41659500 -26.1892 -15.6557 -5.38926 -14.6472 -10.7495 -32.1624 -1.47922 -27.3999 1.96919 TIMING: 41659500 CPU: 27555.5, 0.00923861/step Wall: 27555.5, 0.00923861/step, 21.4041 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41659500 1877.8536 10542.0641 6880.9151 93.9135 -81157.4744 563.3248 0.0000 0.0000 24478.2895 -36721.1137 311.0733 -61199.4032 -36545.1997 309.9459 6.8681 22.9557 350871.4155 -11.3579 -11.6565 WRITING COORDINATES TO DCD FILE AT STEP 41660000 WRITING COORDINATES TO RESTART FILE AT STEP 41660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41660000 0.740297 128.27 49.9011 128.27 184.942 107.757 49.9011 107.757 -16.893 GPRESSURE: 41660000 8.3359 -10.9166 156.811 -42.6417 226.187 259.573 -22.8816 33.3852 0.576145 PRESSAVG: 41660000 0.0584241 -9.84911 9.72888 -9.84911 19.1721 14.016 9.72888 14.016 -3.91806 GPRESSAVG: 41660000 -0.217482 -9.19611 9.291 -11.4606 20.4151 13.6148 8.19065 13.2148 -4.62126 TIMING: 41660000 CPU: 27560.1, 0.00926824/step Wall: 27560.1, 0.00926824/step, 21.4714 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41660000 1886.2597 10583.5796 6886.6485 97.8407 -81772.4638 821.9208 0.0000 0.0000 24409.7518 -37086.4627 310.2023 -61496.2145 -36908.8929 310.5414 56.2633 78.3663 350740.9676 5.1041 5.1921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41660000 LDB: ============= START OF LOAD BALANCING ============== 27563.5 LDB: ============== END OF LOAD BALANCING =============== 27563.5 LDB: =============== DONE WITH MIGRATION ================ 27563.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27563.8 LDB: Largest compute 454 load 0.042367 is 12.9% of average load 0.328481 LDB: Average compute 0.011212 is 3.4% of average load 0.328481 LDB: TIME 27563.8 LOAD: AVG 0.328481 MAX 0.353393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27563.9 LOAD: AVG 0.328481 MAX 0.353393 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27563.9 LOAD: AVG 0.328481 MAX 0.346291 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27563.9 LDB: =============== DONE WITH MIGRATION ================ 27563.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41660500 146.57 208.239 -32.4617 208.239 -418.57 354.045 -32.4617 354.045 -197.838 GPRESSURE: 41660500 156.7 47.6514 87.2763 23.6744 -310.735 379.732 195.678 382.857 -241.32 PRESSAVG: 41660500 13.3924 64.201 49.5745 64.201 39.9863 77.3288 49.5745 77.3288 19.2028 GPRESSAVG: 41660500 13.0849 64.5454 50.6261 63.0027 39.9556 76.7079 48.9911 77.7531 20.172 TIMING: 41660500 CPU: 27564.7, 0.00931317/step Wall: 27564.7, 0.00931317/step, 21.5742 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41660500 1902.7728 10495.2950 6894.2399 92.1984 -81409.9136 626.9455 0.0000 0.0000 24307.8560 -37090.6061 308.9074 -61398.4621 -36912.2661 310.2274 -156.6129 -131.7852 349493.3462 24.1938 24.4042 PRESSURE: 41661000 -196.275 -343.855 -307.89 -343.855 233.758 -661.904 -307.89 -661.904 243.211 GPRESSURE: 41661000 -149.7 -493.262 -196.837 -242.417 268.843 -569.993 -312.571 -517.218 250.173 PRESSAVG: 41661000 -25.5732 21.4752 -68.352 21.4752 21.9926 80.5992 -68.352 80.5992 -13.6502 GPRESSAVG: 41661000 -24.9231 20.9508 -67.4171 24.11 22.4299 82.4847 -67.0342 79.5903 -13.3988 TIMING: 41661000 CPU: 27569.4, 0.00936136/step Wall: 27569.4, 0.00936137/step, 21.6846 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41661000 1877.8327 10396.4214 6856.2784 106.2745 -81297.2829 569.9783 0.0000 0.0000 24484.2201 -37006.2775 311.1487 -61490.4976 -36834.0427 310.5052 93.5647 123.1054 350446.2697 -5.7436 -5.2973 PRESSURE: 41661500 -121.53 13.6549 -112.566 13.6549 -338.646 138.365 -112.566 138.365 -12.2187 GPRESSURE: 41661500 -370.339 -15.9313 2.97065 184.808 -267.008 151.079 -132.073 273.213 237.448 PRESSAVG: 41661500 -35.3242 -34.3184 -16.6916 -34.3184 49.7381 -13.7214 -16.6916 -13.7214 1.40342 GPRESSAVG: 41661500 -35.6019 -31.9584 -15.7423 -35.7488 50.1257 -14.2559 -18.3878 -13.629 1.77063 TIMING: 41661500 CPU: 27574.1, 0.00930745/step Wall: 27574.1, 0.00930745/step, 21.5584 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41661500 1932.7358 10543.0650 6929.3488 105.7594 -81572.8267 585.9514 0.0000 0.0000 24650.9557 -36825.0107 313.2676 -61475.9664 -36641.2355 310.6728 -157.4647 -133.2996 349744.7304 5.2724 5.4315 LDB: ============= START OF LOAD BALANCING ============== 27578.4 LDB: ============== END OF LOAD BALANCING =============== 27578.4 LDB: =============== DONE WITH MIGRATION ================ 27578.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27578.8 LDB: Largest compute 1184 load 0.043228 is 13.1% of average load 0.330388 LDB: Average compute 0.011288 is 3.4% of average load 0.330388 LDB: TIME 27578.8 LOAD: AVG 0.330388 MAX 0.365733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27578.8 LOAD: AVG 0.330388 MAX 0.365733 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27578.8 LOAD: AVG 0.330388 MAX 0.348323 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27578.8 LDB: =============== DONE WITH MIGRATION ================ 27578.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41662000 -620.172 -158.867 -385.363 -158.867 -450.619 365.143 -385.363 365.143 43.967 GPRESSURE: 41662000 -522.68 -200.341 -313.949 -66.8724 -439.365 417.146 -473.174 380.791 16.1647 PRESSAVG: 41662000 -50.9347 -12.1488 29.8071 -12.1488 5.94392 -17.802 29.8071 -17.802 -23.0495 GPRESSAVG: 41662000 -50.824 -12.3268 32.216 -11.9138 4.40045 -16.8886 31.0815 -16.8025 -22.2962 TIMING: 41662000 CPU: 27578.8, 0.00940026/step Wall: 27578.8, 0.00940026/step, 21.7721 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41662000 1908.4879 10444.8839 6859.9683 88.7600 -81446.9371 335.7610 0.0000 0.0000 24476.8969 -37332.1791 311.0556 -61809.0760 -37162.5630 309.5313 -342.2745 -315.2934 347681.5282 -22.6801 -22.9066 PRESSURE: 41662500 69.1475 -426.453 -178.11 -426.453 333.252 -38.8363 -178.11 -38.8363 248.754 GPRESSURE: 41662500 105.252 -264.713 -140.09 -226.83 423.548 -91.1819 -190.382 53.1736 214.798 PRESSAVG: 41662500 -40.2657 -43.6243 0.405886 -43.6243 -15.1192 69.2982 0.405886 69.2982 9.8344 GPRESSAVG: 41662500 -40.5041 -43.462 -1.90811 -43.7322 -14.2911 68.3948 0.679386 67.9783 10.5654 TIMING: 41662500 CPU: 27583.4, 0.00932789/step Wall: 27583.4, 0.00932789/step, 21.6031 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41662500 1857.8031 10349.6474 6828.0459 77.6489 -81509.9510 526.1902 0.0000 0.0000 24287.3245 -37583.2910 308.6465 -61870.6155 -37401.2648 308.7094 217.0511 247.8660 347936.9568 -15.1835 -14.7433 PRESSURE: 41663000 26.6052 -66.2506 52.9196 -66.2506 -116.677 -305.137 52.9196 -305.137 128.4 GPRESSURE: 41663000 30.0143 103.138 98.5032 -98.3137 -167.26 -261.622 45.4984 -96.3531 207.447 PRESSAVG: 41663000 -46.4737 -6.18807 31.9654 -6.18807 80.8718 -30.5902 31.9654 -30.5902 -5.09094 GPRESSAVG: 41663000 -46.8853 -7.99401 32.8559 -4.05684 82.6648 -29.9387 31.5319 -27.7315 -3.99897 TIMING: 41663000 CPU: 27588.1, 0.0093574/step Wall: 27588.1, 0.00935739/step, 21.6702 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41663000 1858.1313 10514.7700 6872.2206 87.8842 -81346.1866 508.8504 0.0000 0.0000 24311.7491 -37192.5811 308.9569 -61504.3302 -37023.6530 308.9643 12.7762 23.4004 349703.2857 9.7691 10.5935 LDB: ============= START OF LOAD BALANCING ============== 27593.4 LDB: ============== END OF LOAD BALANCING =============== 27593.4 LDB: =============== DONE WITH MIGRATION ================ 27593.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27593.8 LDB: Largest compute 3084 load 0.044390 is 13.5% of average load 0.329604 LDB: Average compute 0.011229 is 3.4% of average load 0.329604 LDB: TIME 27593.8 LOAD: AVG 0.329604 MAX 0.359049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27593.8 LOAD: AVG 0.329604 MAX 0.359049 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27593.8 LOAD: AVG 0.329604 MAX 0.347323 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27593.8 LDB: =============== DONE WITH MIGRATION ================ 27593.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41663500 -114.013 -335.353 -220.976 -335.353 -287.483 -189.094 -220.976 -189.094 433.889 GPRESSURE: 41663500 -140.621 -270.141 -301.935 -247.755 -259.926 -195.727 -163.95 -296.925 527.004 PRESSAVG: 41663500 -68.6976 -33.3016 -56.546 -33.3016 35.2606 16.3587 -56.546 16.3587 -2.45893 GPRESSAVG: 41663500 -68.9167 -31.4765 -56.1683 -34.1495 35.4516 15.4067 -55.6643 16.406 -1.38512 TIMING: 41663500 CPU: 27592.8, 0.00935577/step Wall: 27592.8, 0.00935577/step, 21.6651 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41663500 1910.0731 10540.0099 6901.1559 80.4618 -81379.5932 551.5307 0.0000 0.0000 24546.8243 -36849.5375 311.9442 -61396.3618 -36667.0324 311.0883 10.7978 42.1526 349740.4390 -11.9653 -11.6167 PRESSURE: 41664000 49.7685 1.9081 -305.324 1.9081 233.236 -524.371 -305.324 -524.371 184.19 GPRESSURE: 41664000 140.452 155.812 -315.017 -47.1303 254.367 -428.465 -161.85 -555.165 199.602 PRESSAVG: 41664000 -43.8019 -0.0668329 4.15967 -0.0668329 27.2463 -0.686739 4.15967 -0.686739 3.17034 GPRESSAVG: 41664000 -43.1457 2.39572 5.88752 -2.24231 27.3583 -2.81964 3.27454 -1.35237 0.893165 TIMING: 41664000 CPU: 27597.5, 0.00931201/step Wall: 27597.5, 0.00931201/step, 21.5625 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41664000 1916.5105 10446.1749 6909.7850 104.6095 -81555.9548 711.2459 0.0000 0.0000 24545.7003 -36921.9286 311.9300 -61467.6289 -36744.0603 312.1136 155.7315 198.1401 350515.0601 -4.4618 -4.9647 PRESSURE: 41664500 196.796 105.622 -18.8169 105.622 -319.014 79.8935 -18.8169 79.8935 291.273 GPRESSURE: 41664500 103.985 197.127 139.518 70.0443 -19.9983 34.565 -47.3459 289.993 64.2027 PRESSAVG: 41664500 -35.0784 30.4218 15.1685 30.4218 32.1941 -23.5884 15.1685 -23.5884 13.314 GPRESSAVG: 41664500 -36.3824 31.871 16.8127 31.0194 32.584 -24.9277 14.929 -21.9757 13.3283 TIMING: 41664500 CPU: 27602.1, 0.00926188/step Wall: 27602.1, 0.00926188/step, 21.4451 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41664500 1932.6814 10488.3905 6893.4908 79.6423 -81462.6307 817.9939 0.0000 0.0000 24176.2974 -37074.1343 307.2355 -61250.4317 -36901.6110 309.5078 56.3516 49.3966 350630.8187 3.4765 3.1766 LDB: ============= START OF LOAD BALANCING ============== 27608.3 LDB: ============== END OF LOAD BALANCING =============== 27608.3 LDB: =============== DONE WITH MIGRATION ================ 27608.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27608.6 LDB: Largest compute 1184 load 0.045203 is 13.7% of average load 0.329193 LDB: Average compute 0.011217 is 3.4% of average load 0.329193 LDB: TIME 27608.6 LOAD: AVG 0.329193 MAX 0.361269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27608.6 LOAD: AVG 0.329193 MAX 0.361269 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27608.6 LOAD: AVG 0.329193 MAX 0.346382 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27608.6 LDB: =============== DONE WITH MIGRATION ================ 27608.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41665000 WRITING COORDINATES TO RESTART FILE AT STEP 41665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41665000 339.915 273.561 181.198 273.561 375.14 234.285 181.198 234.285 374.15 GPRESSURE: 41665000 376.271 42.1891 261.312 246.078 500.548 195.196 126.202 301.174 336.48 PRESSAVG: 41665000 -51.6519 24.3683 38.7533 24.3683 44.4267 -1.58604 38.7533 -1.58604 28.4074 GPRESSAVG: 41665000 -49.9751 23.6567 36.6401 22.6104 42.2708 -1.63434 38.5176 -1.91232 27.4278 TIMING: 41665000 CPU: 27606.8, 0.00933578/step Wall: 27606.8, 0.00933578/step, 21.6149 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41665000 1912.6412 10565.2824 6810.9579 102.9529 -81553.7720 767.5897 0.0000 0.0000 24370.7475 -37023.6004 309.7066 -61394.3479 -36851.6419 310.0686 363.0685 404.4330 351212.5705 7.0607 6.5745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41665000 PRESSURE: 41665500 -380.445 110.235 221.471 110.235 -667.352 -210.479 221.471 -210.479 -324.324 GPRESSURE: 41665500 -274.346 132.312 71.8751 -102.541 -640.774 -373.875 185.428 -127.975 -384.45 PRESSAVG: 41665500 -11.6529 -8.34512 -4.73747 -8.34512 -16.707 -16.49 -4.73747 -16.49 -1.30554 GPRESSAVG: 41665500 -11.361 -8.03422 -3.66482 -8.52225 -16.8992 -17.9374 -5.03615 -16.5608 -1.09388 TIMING: 41665500 CPU: 27611.4, 0.00925547/step Wall: 27611.4, 0.00925547/step, 21.4277 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41665500 1896.3472 10450.6939 6855.9200 89.8807 -81236.7337 441.8468 0.0000 0.0000 24413.8786 -37088.1664 310.2547 -61502.0450 -36910.5854 310.3603 -457.3736 -433.1901 350644.1699 -9.8885 -9.7847 PRESSURE: 41666000 401.153 191.459 25.4987 191.459 -281.625 202.302 25.4987 202.302 238.445 GPRESSURE: 41666000 352.086 187.545 3.60109 277.212 -191.157 142.362 -63.2353 159.474 266.175 PRESSAVG: 41666000 39.8497 -9.64615 17.8128 -9.64615 -16.3986 -33.2259 17.8128 -33.2259 0.726346 GPRESSAVG: 41666000 38.88 -8.74045 18.4751 -9.10635 -17.1912 -29.8529 16.7713 -34.0505 1.65636 TIMING: 41666000 CPU: 27616, 0.00925395/step Wall: 27616, 0.00925395/step, 21.4229 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41666000 1939.5854 10438.8730 6874.6479 100.0775 -81699.9567 847.5561 0.0000 0.0000 24559.7221 -36939.4947 312.1081 -61499.2168 -36761.5854 309.4192 119.3243 142.3684 350341.9065 8.0592 7.7817 PRESSURE: 41666500 552.979 374.289 15.2755 374.289 -264.109 -194.915 15.2755 -194.915 -76.2897 GPRESSURE: 41666500 550.371 492.297 -142.211 313.026 -193.065 -144.307 112.11 -71.0621 -31.9716 PRESSAVG: 41666500 12.6036 33.5859 22.4153 33.5859 -4.17463 -27.8192 22.4153 -27.8192 8.61301 GPRESSAVG: 41666500 12.6951 33.3164 22.2817 34.8538 -4.46604 -26.8672 23.4606 -24.7139 7.30773 TIMING: 41666500 CPU: 27620.6, 0.0092688/step Wall: 27620.6, 0.0092688/step, 21.456 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41666500 1919.4489 10557.3251 6889.3104 89.3478 -81620.2389 814.0883 0.0000 0.0000 24238.2905 -37112.4279 308.0234 -61350.7184 -36947.4939 310.3902 70.8603 108.4449 351647.2698 5.6807 5.1789 LDB: ============= START OF LOAD BALANCING ============== 27623.1 LDB: ============== END OF LOAD BALANCING =============== 27623.1 LDB: =============== DONE WITH MIGRATION ================ 27623.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27623.5 LDB: Largest compute 1184 load 0.042459 is 12.9% of average load 0.327994 LDB: Average compute 0.011218 is 3.4% of average load 0.327994 LDB: TIME 27623.5 LOAD: AVG 0.327994 MAX 0.352779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27623.5 LOAD: AVG 0.327994 MAX 0.352779 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27623.5 LOAD: AVG 0.327994 MAX 0.345789 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27623.5 LDB: =============== DONE WITH MIGRATION ================ 27623.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41667000 358.123 468.344 191.991 468.344 351.055 220.406 191.991 220.406 218.157 GPRESSURE: 41667000 315.101 256.303 76.956 627.186 456.909 240.296 209.468 133.083 193.027 PRESSAVG: 41667000 -85.8385 -0.132847 -23.4836 -0.132847 52.1691 19.1818 -23.4836 19.1818 -15.8255 GPRESSAVG: 41667000 -84.0196 1.22427 -22.9054 -0.160677 50.5898 17.9476 -25.6906 20.7718 -16.9522 TIMING: 41667000 CPU: 27625.3, 0.00927924/step Wall: 27625.3, 0.00927924/step, 21.4789 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41667000 1929.0662 10432.3097 6859.2674 96.3463 -81444.9638 672.3424 0.0000 0.0000 24337.5310 -37118.1007 309.2845 -61455.6318 -36950.1706 309.7152 309.1119 321.6791 350210.2456 -16.4983 -16.7940 PRESSURE: 41667500 -256.664 -239.081 27.6561 -239.081 448.222 -43.5288 27.6561 -43.5288 -29.1745 GPRESSURE: 41667500 -119.479 -213.874 -85.1847 -100.088 351.257 -77.5767 108.961 -35.8299 50.5241 PRESSAVG: 41667500 -49.4106 -44.2197 -6.34669 -44.2197 13.9206 8.88154 -6.34669 8.88154 -9.29494 GPRESSAVG: 41667500 -49.1581 -45.8732 -5.95247 -44.1507 12.4164 10.0143 -5.06501 10.3267 -10.8794 TIMING: 41667500 CPU: 27629.9, 0.00927715/step Wall: 27629.9, 0.00927715/step, 21.4727 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41667500 1930.9640 10321.1487 6848.7825 86.8278 -81747.6757 910.2934 0.0000 0.0000 24630.5916 -37019.0676 313.0088 -61649.6592 -36835.0782 310.4153 54.1280 94.1008 351213.7434 -14.9283 -15.8737 PRESSURE: 41668000 -873.222 -174.164 -220.83 -174.164 -178.871 -167.235 -220.83 -167.235 -112.961 GPRESSURE: 41668000 -812.003 -10.8278 -142.035 -100.71 -139.436 -186.876 -397.333 -97.6849 -186.301 PRESSAVG: 41668000 55.4554 -54.5461 2.76418 -54.5461 -91.5839 47.8439 2.76418 47.8439 -5.65931 GPRESSAVG: 41668000 54.5287 -54.0491 1.84515 -55.3228 -89.8488 47.475 3.77864 49.7631 -5.44563 TIMING: 41668000 CPU: 27634.6, 0.00930631/step Wall: 27634.6, 0.00930631/step, 21.5389 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41668000 1900.5003 10446.0265 6855.9931 89.9568 -81389.4768 581.5028 0.0000 0.0000 24384.3663 -37131.1311 309.8797 -61515.4974 -36957.2031 310.4947 -388.3517 -379.2465 350995.8075 -13.9293 -13.5886 LDB: ============= START OF LOAD BALANCING ============== 27638 LDB: ============== END OF LOAD BALANCING =============== 27638 LDB: =============== DONE WITH MIGRATION ================ 27638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27638.3 LDB: Largest compute 1184 load 0.043155 is 13.1% of average load 0.328417 LDB: Average compute 0.011200 is 3.4% of average load 0.328417 LDB: TIME 27638.3 LOAD: AVG 0.328417 MAX 0.353024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27638.3 LOAD: AVG 0.328417 MAX 0.353024 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27638.3 LOAD: AVG 0.328417 MAX 0.346245 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27638.3 LDB: =============== DONE WITH MIGRATION ================ 27638.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41668500 140.519 -141.328 75.2374 -141.328 240.974 11.2519 75.2374 11.2519 -501.063 GPRESSURE: 41668500 169.198 22.9104 166.844 -83.2126 177.506 -112.413 36.664 -89.8878 -471.752 PRESSAVG: 41668500 -11.6726 -0.809431 10.4402 -0.809431 -11.5175 -14.4272 10.4402 -14.4272 -10.8291 GPRESSAVG: 41668500 -11.7525 -0.718953 12.0778 -2.1306 -12.099 -13.794 8.37453 -16.5728 -11.9394 TIMING: 41668500 CPU: 27639.2, 0.00930163/step Wall: 27639.2, 0.00930162/step, 21.5268 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41668500 1860.1151 10470.3550 6846.9231 89.5028 -81318.9199 549.2136 0.0000 0.0000 24335.8020 -37167.0083 309.2625 -61502.8103 -36982.6877 310.0172 -39.8569 -41.6829 351815.1959 -11.3397 -11.9303 PRESSURE: 41669000 -120.224 14.5358 366.282 14.5358 64.3241 -18.3108 366.282 -18.3108 -275.014 GPRESSURE: 41669000 -264.048 -51.2287 298.581 73.3655 181.855 -79.0796 373.937 -78.9262 -170.382 PRESSAVG: 41669000 -24.422 39.0602 -8.01183 39.0602 -13.3557 70.8408 -8.01183 70.8408 -25.5662 GPRESSAVG: 41669000 -26.0281 37.6987 -9.43541 38.0363 -13.8344 70.4679 -6.82537 71.8877 -26.6555 TIMING: 41669000 CPU: 27643.9, 0.00928435/step Wall: 27643.9, 0.00928435/step, 21.4855 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41669000 1893.2821 10375.4158 6890.6444 86.9826 -81317.7610 598.3393 0.0000 0.0000 24317.8945 -37155.2024 309.0350 -61473.0968 -36977.4620 309.8216 -110.3047 -84.1917 350133.9462 -21.1147 -22.1727 PRESSURE: 41669500 -352.854 -133.738 227.637 -133.738 -161.318 98.0513 227.637 98.0513 210.017 GPRESSURE: 41669500 -330.514 -76.7257 140.845 -74.9647 -128.932 -11.3053 128.436 1.56475 166.026 PRESSAVG: 41669500 -18.699 27.6506 -21.2014 27.6506 27.1643 45.2216 -21.2014 45.2216 -22.1819 GPRESSAVG: 41669500 -18.5668 30.1186 -23.3347 28.8461 24.0397 41.9767 -16.8824 48.3931 -22.6387 TIMING: 41669500 CPU: 27648.5, 0.00927936/step Wall: 27648.5, 0.00927936/step, 21.4727 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41669500 1922.7215 10424.4792 6855.4365 87.6165 -81410.1515 648.1372 0.0000 0.0000 24186.6921 -37285.0685 307.3676 -61471.7607 -37111.6435 309.2393 -101.3851 -97.8068 351478.4171 -4.5722 -5.7219 LDB: ============= START OF LOAD BALANCING ============== 27652.8 LDB: ============== END OF LOAD BALANCING =============== 27652.8 LDB: =============== DONE WITH MIGRATION ================ 27652.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27653.2 LDB: Largest compute 3084 load 0.043761 is 13.3% of average load 0.327955 LDB: Average compute 0.011199 is 3.4% of average load 0.327955 LDB: TIME 27653.2 LOAD: AVG 0.327955 MAX 0.354311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27653.2 LOAD: AVG 0.327955 MAX 0.354311 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27653.2 LOAD: AVG 0.327955 MAX 0.345364 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27653.2 LDB: =============== DONE WITH MIGRATION ================ 27653.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41670000 WRITING COORDINATES TO RESTART FILE AT STEP 41670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41670000 -101.066 399.764 84.0977 399.764 -109 159.2 84.0977 159.2 369.543 GPRESSURE: 41670000 -35.7307 611.163 47.1466 286.961 -125.791 253.258 -26.5096 76.7749 337.794 PRESSAVG: 41670000 -29.5142 -5.76309 9.01157 -5.76309 15.4711 4.25133 9.01157 4.25133 6.4442 GPRESSAVG: 41670000 -30.1563 -4.08707 8.86105 -7.74379 15.958 6.16756 4.97818 4.93797 7.58151 TIMING: 41670000 CPU: 27653.2, 0.00936859/step Wall: 27653.2, 0.00936859/step, 21.6779 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41670000 1860.9505 10486.7800 6828.6917 96.8226 -81439.2745 626.5600 0.0000 0.0000 24359.1404 -37180.3292 309.5591 -61539.4696 -37005.0563 309.3210 53.1589 58.7573 352188.4823 -2.5330 -2.2056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41670000 PRESSURE: 41670500 -103.181 149.198 -59.8155 149.198 -431.309 384.355 -59.8155 384.355 25.7008 GPRESSURE: 41670500 -103.265 135.838 -176.837 153.175 -334.975 136.995 291.676 279.084 -33.5918 PRESSAVG: 41670500 -48.2926 1.83313 64.6523 1.83313 47.4831 22.345 64.6523 22.345 15.4559 GPRESSAVG: 41670500 -48.5642 -0.447401 63.4884 1.68127 48.5926 20.1073 64.8908 21.2661 15.7433 TIMING: 41670500 CPU: 27657.8, 0.00923484/step Wall: 27657.8, 0.00923484/step, 21.3671 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41670500 1975.6578 10485.5674 6854.0355 97.1527 -81171.0892 443.6356 0.0000 0.0000 24350.1698 -36964.8705 309.4451 -61315.0402 -36802.5136 309.9501 -169.5965 -157.2773 352357.5785 4.8821 5.2573 PRESSURE: 41671000 -481.685 -56.647 -129.144 -56.647 -32.5832 248.235 -129.144 248.235 353.243 GPRESSURE: 41671000 -428.995 -223.146 -85.5975 -80.4841 76.3895 378.026 -25.5509 22.7571 233.489 PRESSAVG: 41671000 -57.142 -27.716 -2.93856 -27.716 122.38 90.0429 -2.93856 90.0429 -8.34388 GPRESSAVG: 41671000 -57.2218 -27.4311 -2.20543 -28.663 122.519 90.6843 -2.91549 90.1854 -8.45455 TIMING: 41671000 CPU: 27662.4, 0.00921034/step Wall: 27662.4, 0.00921035/step, 21.3092 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41671000 1881.3979 10388.2614 6878.1408 92.8971 -81499.9459 720.5686 0.0000 0.0000 24463.0415 -37075.6385 310.8795 -61538.6801 -36889.4145 310.2431 -53.6750 -39.7053 351464.8259 18.9646 18.9476 LDB: ============= START OF LOAD BALANCING ============== 27667.6 LDB: ============== END OF LOAD BALANCING =============== 27667.6 LDB: =============== DONE WITH MIGRATION ================ 27667.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27668 LDB: Largest compute 454 load 0.043309 is 13.2% of average load 0.328988 LDB: Average compute 0.011220 is 3.4% of average load 0.328988 LDB: TIME 27668 LOAD: AVG 0.328988 MAX 0.367764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27668 LOAD: AVG 0.328988 MAX 0.367764 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27668 LOAD: AVG 0.328988 MAX 0.34665 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27668 LDB: =============== DONE WITH MIGRATION ================ 27668 Info: useSync: 1 useProxySync: 0 PRESSURE: 41671500 393.034 263.554 -28.1354 263.554 158.571 -245.109 -28.1354 -245.109 92.207 GPRESSURE: 41671500 559.127 22.4245 -80.3533 166.103 175.241 -64.3906 -105.025 -416.89 6.15358 PRESSAVG: 41671500 -79.1246 12.1412 -17.8871 12.1412 81.7002 -8.59696 -17.8871 -8.59696 -14.7797 GPRESSAVG: 41671500 -78.3069 10.5403 -18.6655 11.1801 81.7806 -7.59415 -17.0521 -8.39894 -14.3427 TIMING: 41671500 CPU: 27667, 0.0092474/step Wall: 27667, 0.0092474/step, 21.3936 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41671500 1934.4837 10557.1324 6875.2256 91.7924 -81525.4755 811.4129 0.0000 0.0000 24687.6449 -36567.7835 313.7338 -61255.4285 -36387.7395 311.9132 214.6040 246.8405 350951.1960 -4.0680 -3.6230 PRESSURE: 41672000 263.153 288.566 226.449 288.566 215.624 74.4495 226.449 74.4495 359.466 GPRESSURE: 41672000 233.19 243.832 189.48 359.004 271.574 69.2849 184.785 122.152 465.455 PRESSAVG: 41672000 -30.536 43.6848 33.2183 43.6848 36.0302 -85.1229 33.2183 -85.1229 16.4109 GPRESSAVG: 41672000 -30.7231 43.5376 32.6399 45.1753 34.8377 -84.2062 34.3096 -86.021 15.902 TIMING: 41672000 CPU: 27671.7, 0.00930578/step Wall: 27671.7, 0.00930578/step, 21.5274 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41672000 1917.1076 10414.9258 6872.7512 89.7576 -81591.6717 838.2351 0.0000 0.0000 24585.5256 -36873.3688 312.4361 -61458.8944 -36693.2096 311.6057 279.4144 323.4063 350656.1586 7.3017 6.6722 PRESSURE: 41672500 -73.1331 90.5555 -6.65073 90.5555 51.4557 118.59 -6.65073 118.59 288.772 GPRESSURE: 41672500 -58.8375 21.4517 -62.9517 9.82043 97.4706 78.7265 73.7859 176.013 202.479 PRESSAVG: 41672500 -15.3788 29.8739 -26.6639 29.8739 -6.80037 20.1152 -26.6639 20.1152 -14.8005 GPRESSAVG: 41672500 -16.0119 29.7802 -26.3425 28.1762 -7.10019 19.6588 -26.8169 21.6659 -13.9158 TIMING: 41672500 CPU: 27676.4, 0.00934044/step Wall: 27676.4, 0.00934044/step, 21.6063 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41672500 1869.8421 10434.7762 6844.3536 98.8916 -81513.2015 767.6264 0.0000 0.0000 24545.5342 -36952.1774 311.9278 -61497.7116 -36779.7875 310.8399 89.0315 80.3708 350490.1281 -12.3266 -12.3426 LDB: ============= START OF LOAD BALANCING ============== 27682.5 LDB: ============== END OF LOAD BALANCING =============== 27682.5 LDB: =============== DONE WITH MIGRATION ================ 27682.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27682.9 LDB: Largest compute 282 load 0.042001 is 12.9% of average load 0.326797 LDB: Average compute 0.011211 is 3.4% of average load 0.326797 LDB: TIME 27682.9 LOAD: AVG 0.326797 MAX 0.35958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27682.9 LOAD: AVG 0.326797 MAX 0.35958 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27682.9 LOAD: AVG 0.326797 MAX 0.343343 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27682.9 LDB: =============== DONE WITH MIGRATION ================ 27682.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41673000 492.565 -60.4059 -433.17 -60.4059 330.69 152.113 -433.17 152.113 236.459 GPRESSURE: 41673000 475.102 -224.535 -455.74 190.388 482.72 107.048 -332.138 -2.14819 186.076 PRESSAVG: 41673000 -85.563 47.0219 44.431 47.0219 105.291 72.1267 44.431 72.1267 13.6261 GPRESSAVG: 41673000 -84.2623 44.3584 45.7898 46.8722 105.51 72.9578 44.9053 72.2398 13.8839 TIMING: 41673000 CPU: 27681, 0.00932416/step Wall: 27681, 0.00932417/step, 21.5673 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41673000 1888.4070 10544.1664 6907.5229 84.3148 -81277.2347 662.9984 0.0000 0.0000 24572.7615 -36617.0637 312.2739 -61189.8252 -36435.2488 311.3864 353.2381 381.2993 350804.4025 11.1181 11.7105 PRESSURE: 41673500 -205.611 44.8838 80.3312 44.8838 513.988 383.561 80.3312 383.561 197.864 GPRESSURE: 41673500 -127.201 64.9314 159.53 78.4625 494.904 305.284 69.4344 268.168 159.534 PRESSAVG: 41673500 -79.9999 -7.11927 -6.34493 -7.11927 77.2799 64.6948 -6.34493 64.6948 11.8476 GPRESSAVG: 41673500 -80.0124 -4.73156 -7.19982 -7.32345 76.9654 63.5645 -3.6392 63.9182 12.7805 TIMING: 41673500 CPU: 27685.7, 0.00926576/step Wall: 27685.7, 0.00926576/step, 21.4309 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41673500 1950.0775 10432.1549 6840.3349 86.9222 -81570.0046 723.3528 0.0000 0.0000 24458.7815 -37078.3807 310.8254 -61537.1622 -36902.5176 311.3985 168.7469 175.7456 350036.5785 3.0425 3.2445 PRESSURE: 41674000 219.715 -125.105 127.531 -125.105 218.154 208.331 127.531 208.331 260.063 GPRESSURE: 41674000 188.397 -91.4562 153.941 -116.324 216.864 213.098 124.93 54.6923 357.461 PRESSAVG: 41674000 -51.3062 -71.8505 3.59262 -71.8505 79.0818 25.9216 3.59262 25.9216 -8.94911 GPRESSAVG: 41674000 -52.3567 -72.8452 3.17977 -67.6275 80.0271 27.6203 2.11628 27.0423 -9.4449 TIMING: 41674000 CPU: 27690.3, 0.00934051/step Wall: 27690.3, 0.00934051/step, 21.6025 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41674000 1959.0363 10602.9619 6964.9405 85.3174 -81673.8441 964.9462 0.0000 0.0000 24393.8678 -36702.7739 310.0004 -61096.6417 -36525.3812 311.7152 232.6438 254.2405 350598.8676 6.2755 6.0752 PRESSURE: 41674500 -127.182 -100.341 345.228 -100.341 251.228 153.563 345.228 153.563 -231.928 GPRESSURE: 41674500 -133.313 -43.8553 293.935 -42.0579 302.581 220.458 326.1 207.435 -248.497 PRESSAVG: 41674500 -69.986 -54.1922 18.8424 -54.1922 21.4072 4.43566 18.8424 4.43566 6.27422 GPRESSAVG: 41674500 -70.6307 -53.9718 16.7577 -54.3775 22.4267 3.44264 19.9887 3.81812 7.22069 TIMING: 41674500 CPU: 27695, 0.00942655/step Wall: 27695, 0.00942655/step, 21.8002 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41674500 1881.8384 10688.6850 6865.8612 102.5276 -81133.6828 490.6650 0.0000 0.0000 24421.6271 -36682.4784 310.3532 -61104.1055 -36516.9054 312.3966 -35.9606 -26.4095 350385.7299 -14.1015 -13.6611 LDB: ============= START OF LOAD BALANCING ============== 27697.5 LDB: ============== END OF LOAD BALANCING =============== 27697.5 LDB: =============== DONE WITH MIGRATION ================ 27697.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27697.9 LDB: Largest compute 1338 load 0.040869 is 12.4% of average load 0.328579 LDB: Average compute 0.011255 is 3.4% of average load 0.328579 LDB: TIME 27697.9 LOAD: AVG 0.328579 MAX 0.358812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27697.9 LOAD: AVG 0.328579 MAX 0.358812 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27697.9 LOAD: AVG 0.328579 MAX 0.345986 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27697.9 LDB: =============== DONE WITH MIGRATION ================ 27697.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41675000 WRITING COORDINATES TO RESTART FILE AT STEP 41675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41675000 -37.7151 -252.006 -15.1903 -252.006 474.645 -103.316 -15.1903 -103.316 -401.407 GPRESSURE: 41675000 -16.4477 -157.412 -60.1356 -414.936 470.459 -160.794 -26.7711 -183.971 -307.723 PRESSAVG: 41675000 -79.7681 -34.8818 3.07527 -34.8818 106.874 -14.7715 3.07527 -14.7715 -32.7455 GPRESSAVG: 41675000 -80.4997 -34.0874 1.86019 -35.7284 105.707 -14.8786 3.48244 -14.1533 -30.8301 TIMING: 41675000 CPU: 27699.7, 0.00932655/step Wall: 27699.7, 0.00932655/step, 21.5676 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41675000 1831.1412 10616.9224 6833.1060 76.3731 -81601.3836 896.2236 0.0000 0.0000 24485.0163 -36862.6010 311.1588 -61347.6173 -36693.2839 311.1671 11.8408 48.7629 351304.9090 -1.8798 -1.8741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41675000 PRESSURE: 41675500 17.3196 -111.043 -303.226 -111.043 265.415 -215.807 -303.226 -215.807 55.1211 GPRESSURE: 41675500 73.5183 42.8163 -376.498 -326.309 235.636 -201.893 -311.395 -197.902 56.4485 PRESSAVG: 41675500 -32.2694 -1.19219 -62.407 -1.19219 56.808 32.0731 -62.407 32.0731 -21.3186 GPRESSAVG: 41675500 -32.5528 -2.0544 -61.8813 -0.65793 58.2229 34.4318 -65.958 33.2253 -23.8599 TIMING: 41675500 CPU: 27704.3, 0.00929611/step Wall: 27704.3, 0.00929611/step, 21.496 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41675500 1895.8428 10450.0500 6873.5597 96.1273 -81079.5157 478.8226 0.0000 0.0000 24463.1111 -36822.0023 310.8804 -61285.1134 -36637.6230 310.8454 112.6185 121.8675 352344.3770 1.0733 0.6034 PRESSURE: 41676000 -108.662 -98.0171 -232.126 -98.0171 -276.131 124.536 -232.126 124.536 -88.6483 GPRESSURE: 41676000 -73.0876 -59.3939 -277.165 -99.2751 -285.694 -87.4293 -87.9734 -223.946 -127.5 PRESSAVG: 41676000 -85.1089 13.5553 8.09965 13.5553 105.063 15.664 8.09965 15.664 -5.06911 GPRESSAVG: 41676000 -86.3848 14.0971 8.9182 13.8401 104.859 15.5414 6.35984 15.882 -2.00172 TIMING: 41676000 CPU: 27709.1, 0.00942387/step Wall: 27709.1, 0.00942387/step, 21.7901 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41676000 1885.5807 10636.3623 6891.6745 83.7013 -81340.2130 529.8307 0.0000 0.0000 24481.3945 -36831.6691 311.1127 -61313.0635 -36653.1757 311.3168 -157.8136 -162.0940 351193.0795 4.9617 5.4907 LDB: ============= START OF LOAD BALANCING ============== 27712.5 LDB: ============== END OF LOAD BALANCING =============== 27712.5 LDB: =============== DONE WITH MIGRATION ================ 27712.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27712.8 LDB: Largest compute 1184 load 0.043362 is 13.1% of average load 0.330226 LDB: Average compute 0.011259 is 3.4% of average load 0.330226 LDB: TIME 27712.8 LOAD: AVG 0.330226 MAX 0.354239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27712.8 LOAD: AVG 0.330226 MAX 0.354239 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27712.8 LOAD: AVG 0.330226 MAX 0.348171 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27712.8 LDB: =============== DONE WITH MIGRATION ================ 27712.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41676500 -17.8224 7.37297 201.397 7.37297 -74.417 112.464 201.397 112.464 -5.6762 GPRESSURE: 41676500 163.036 -96.7075 310.389 -47.4247 -99.8375 143.496 158.041 -175.656 -96.015 PRESSAVG: 41676500 -22.9727 0.885675 -34.5905 0.885675 41.354 11.3335 -34.5905 11.3335 6.14612 GPRESSAVG: 41676500 -24.9674 0.431604 -35.1743 1.74259 41.5354 10.4704 -34.0627 9.14128 5.73772 TIMING: 41676500 CPU: 27713.7, 0.00928015/step Wall: 27713.7, 0.00928015/step, 21.4565 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41676500 1972.0974 10531.6213 6867.9326 79.4888 -81306.0687 467.5667 0.0000 0.0000 24300.2624 -37087.0995 308.8109 -61387.3619 -36911.0275 310.9118 -32.6385 -10.9388 351147.1605 8.1758 7.4353 PRESSURE: 41677000 -59.6098 -4.78355 7.60637 -4.78355 94.4294 -315.438 7.60637 -315.438 427.846 GPRESSURE: 41677000 -105.944 -12.9771 -128.119 52.0977 126.699 -287.497 28.5594 -326.792 476.839 PRESSAVG: 41677000 -8.81818 -50.99 -2.23056 -50.99 24.6493 -35.267 -2.23056 -35.267 10.96 GPRESSAVG: 41677000 -7.41899 -51.1668 -4.36283 -51.0858 24.5106 -35.493 -1.78613 -35.4268 9.72417 TIMING: 41677000 CPU: 27718.3, 0.00921146/step Wall: 27718.3, 0.00921146/step, 21.2964 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41677000 1894.5373 10401.0250 6884.7311 80.8104 -81368.7306 668.2122 0.0000 0.0000 24456.3296 -36983.0849 310.7942 -61439.4145 -36802.2610 311.4158 154.2218 165.8646 350011.2839 8.9304 8.9386 PRESSURE: 41677500 -863.656 -120.924 -32.6695 -120.924 -413.232 -279.398 -32.6695 -279.398 160.698 GPRESSURE: 41677500 -765.945 -43.1773 19.4823 -82.863 -391.015 -382.483 -178.445 -318.168 195.432 PRESSAVG: 41677500 -101.011 27.3224 -43.2482 27.3224 50.2953 -7.15217 -43.2482 -7.15217 12.019 GPRESSAVG: 41677500 -101.974 27.8437 -42.3549 26.97 50.8501 -8.24256 -44.6825 -7.24232 12.0658 TIMING: 41677500 CPU: 27722.9, 0.00923969/step Wall: 27722.9, 0.00923969/step, 21.3604 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41677500 1926.3934 10424.1344 6860.2013 90.7530 -81578.6711 491.5386 0.0000 0.0000 24448.0216 -37337.6288 310.6886 -61785.6504 -37149.1329 310.1067 -372.0635 -320.5092 350968.5751 -12.8988 -13.0195 LDB: ============= START OF LOAD BALANCING ============== 27727.2 LDB: ============== END OF LOAD BALANCING =============== 27727.2 LDB: =============== DONE WITH MIGRATION ================ 27727.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27727.6 LDB: Largest compute 3309 load 0.041641 is 12.6% of average load 0.329408 LDB: Average compute 0.011230 is 3.4% of average load 0.329408 LDB: TIME 27727.6 LOAD: AVG 0.329408 MAX 0.351536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27727.6 LOAD: AVG 0.329408 MAX 0.351536 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27727.6 LOAD: AVG 0.329408 MAX 0.346568 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27727.6 LDB: =============== DONE WITH MIGRATION ================ 27727.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41678000 627.026 168.082 163.049 168.082 306.238 158.199 163.049 158.199 2.558 GPRESSURE: 41678000 728.645 62.6308 67.8471 60.0778 202.914 171.026 203.681 -9.72207 36.2863 PRESSAVG: 41678000 -8.74953 38.0193 29.7625 38.0193 -34.2749 -10.5212 29.7625 -10.5212 -1.44371 GPRESSAVG: 41678000 -8.26143 38.2776 29.2506 38.455 -32.5897 -9.19278 30.1158 -9.15049 -1.56358 TIMING: 41678000 CPU: 27727.5, 0.00923715/step Wall: 27727.5, 0.00923715/step, 21.3532 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41678000 1882.1249 10363.1925 6853.7207 81.0390 -81650.8215 655.3201 0.0000 0.0000 24142.3287 -37673.0956 306.8039 -61815.4243 -37488.8539 308.7006 311.9407 322.6151 349015.2345 -14.8227 -14.1382 PRESSURE: 41678500 -120.725 -112.893 -270.814 -112.893 -765.452 -254.523 -270.814 -254.523 -361.848 GPRESSURE: 41678500 -58.2953 -312.183 -303.573 -142.857 -664.805 -167.803 -175.253 -154.757 -454.509 PRESSAVG: 41678500 -33.6308 23.4187 79.91 23.4187 -1.9404 14.2144 79.91 14.2144 17.7886 GPRESSAVG: 41678500 -34.0261 22.0764 80.8156 23.6129 -2.33447 16.4497 78.7327 15.5941 16.6905 TIMING: 41678500 CPU: 27732.2, 0.0092115/step Wall: 27732.2, 0.0092115/step, 21.2926 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41678500 1903.0902 10449.2793 6894.2285 97.1128 -81540.1868 614.3782 0.0000 0.0000 24295.8422 -37286.2556 308.7547 -61582.0978 -37110.0312 308.3089 -416.0084 -392.5364 350264.2864 -5.9275 -6.5567 PRESSURE: 41679000 -69.9426 92.768 -266.947 92.768 -245.33 -169.356 -266.947 -169.356 -144.554 GPRESSURE: 41679000 -58.3511 -97.9238 -294.711 164.197 -299.692 -117.846 -175.714 -6.02244 -106.223 PRESSAVG: 41679000 77.6213 8.482 -86.7444 8.482 -62.4731 42.1571 -86.7444 42.1571 14.9108 GPRESSAVG: 41679000 78.0625 9.16998 -87.2913 9.19279 -61.722 44.3742 -86.3005 42.5206 15.9119 TIMING: 41679000 CPU: 27736.8, 0.00922621/step Wall: 27736.8, 0.00922622/step, 21.3254 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41679000 1922.1606 10490.1783 6867.7868 94.3715 -81577.8716 620.7013 0.0000 0.0000 24327.9088 -37254.7643 309.1622 -61582.6731 -37075.7504 309.7343 -153.2758 -154.7555 350097.8063 10.0197 10.7508 LDB: ============= START OF LOAD BALANCING ============== 27742 LDB: ============== END OF LOAD BALANCING =============== 27742 LDB: =============== DONE WITH MIGRATION ================ 27742 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27742.4 LDB: Largest compute 1184 load 0.042116 is 12.8% of average load 0.328730 LDB: Average compute 0.011259 is 3.4% of average load 0.328730 LDB: TIME 27742.4 LOAD: AVG 0.32873 MAX 0.351303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27742.4 LOAD: AVG 0.32873 MAX 0.351303 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27742.4 LOAD: AVG 0.32873 MAX 0.346559 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27742.4 LDB: =============== DONE WITH MIGRATION ================ 27742.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41679500 233.992 -31.0317 189.106 -31.0317 613.817 243.024 189.106 243.024 244.891 GPRESSURE: 41679500 217.812 -12.7443 160.811 -69.1683 588.78 316.097 340.95 112.174 387.213 PRESSAVG: 41679500 4.2889 0.801236 -18.2225 0.801236 53.253 26.6354 -18.2225 26.6354 6.17394 GPRESSAVG: 41679500 3.73086 1.02872 -17.9266 2.47305 53.1691 28.0494 -18.4773 27.0389 6.63578 TIMING: 41679500 CPU: 27741.4, 0.00924863/step Wall: 27741.4, 0.00924863/step, 21.3759 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41679500 1875.3802 10382.8144 6821.2853 94.6734 -81598.1458 608.7663 0.0000 0.0000 24493.5490 -37321.6771 311.2672 -61815.2261 -37141.0229 310.0944 364.2330 397.9353 349145.4572 21.2386 21.1786 WRITING COORDINATES TO DCD FILE AT STEP 41680000 WRITING COORDINATES TO RESTART FILE AT STEP 41680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41680000 -136.046 -91.7849 -38.8358 -91.7849 547.348 -26.1492 -38.8358 -26.1492 646.653 GPRESSURE: 41680000 -140.536 -149.619 -63.9469 -99.7289 806.955 38.9317 -110.62 -104.899 441.343 PRESSAVG: 41680000 -11.9495 -13.8292 -52.2286 -13.8292 42.2453 49.2809 -52.2286 49.2809 2.38528 GPRESSAVG: 41680000 -11.1005 -13.1822 -52.109 -13.4799 41.872 49.2658 -51.3195 49.9576 0.472623 TIMING: 41680000 CPU: 27746, 0.00929816/step Wall: 27746, 0.00929816/step, 21.4891 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41680000 1915.9520 10410.3602 6868.1003 85.3466 -81696.4478 696.9300 0.0000 0.0000 24373.7751 -37345.9834 309.7451 -61719.7586 -37174.5773 309.1784 352.6517 369.2540 349036.5847 10.8937 10.4147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41680000 PRESSURE: 41680500 130.116 83.7585 377.018 83.7585 116.798 115.865 377.018 115.865 267.251 GPRESSURE: 41680500 214.923 10.2955 286.357 18.6551 121.239 136.633 114.045 150.392 214.691 PRESSAVG: 41680500 4.68731 25.9634 -19.3479 25.9634 -26.3455 4.70719 -19.3479 4.70719 2.95291 GPRESSAVG: 41680500 5.14807 22.2785 -19.3541 27.9635 -24.8276 4.18458 -19.4901 5.58879 3.91713 TIMING: 41680500 CPU: 27750.7, 0.00926942/step Wall: 27750.7, 0.00926942/step, 21.4214 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41680500 1913.6791 10600.4036 6843.1398 92.4303 -81502.1745 543.1633 0.0000 0.0000 24245.9226 -37263.4357 308.1203 -61509.3583 -37086.8177 309.9688 171.3884 183.6178 350131.2509 -6.2351 -5.2541 LDB: ============= START OF LOAD BALANCING ============== 27756.8 LDB: ============== END OF LOAD BALANCING =============== 27756.8 LDB: =============== DONE WITH MIGRATION ================ 27756.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27757.2 LDB: Largest compute 1184 load 0.042702 is 13.0% of average load 0.329316 LDB: Average compute 0.011261 is 3.4% of average load 0.329316 LDB: TIME 27757.2 LOAD: AVG 0.329316 MAX 0.359126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27757.2 LOAD: AVG 0.329316 MAX 0.359126 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27757.2 LOAD: AVG 0.329316 MAX 0.346501 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27757.2 LDB: =============== DONE WITH MIGRATION ================ 27757.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41681000 84.5497 -24.5068 -443.381 -24.5068 -109.152 -228.381 -443.381 -228.381 -351.301 GPRESSURE: 41681000 65.3775 -95.3154 -606.4 57.1863 -61.3274 -67.6771 -337.658 -28.9612 -264.285 PRESSAVG: 41681000 -0.558502 -9.84832 -33.4206 -9.84832 103.686 -2.84049 -33.4206 -2.84049 9.14223 GPRESSAVG: 41681000 0.133932 -9.73052 -34.3663 -9.76593 105.247 -2.3773 -32.2047 -4.65572 7.67615 TIMING: 41681000 CPU: 27755.3, 0.00927675/step Wall: 27755.3, 0.00927675/step, 21.437 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41681000 1960.4116 10380.8741 6836.4566 85.5585 -81337.1175 593.3332 0.0000 0.0000 24303.4277 -37177.0557 308.8511 -61480.4835 -37015.9302 309.8989 -125.3012 -86.7450 350611.3827 37.4233 37.6858 PRESSURE: 41681500 93.5461 -121.292 135.684 -121.292 -156.978 224.43 135.684 224.43 -183.59 GPRESSURE: 41681500 -85.5597 66.7437 149.824 -62.0959 17.4782 161.074 70.6457 201.722 -73.0201 PRESSAVG: 41681500 -8.78738 -38.3336 2.76455 -38.3336 -2.46793 25.9162 2.76455 25.9162 -41.1471 GPRESSAVG: 41681500 -11.367 -37.3916 5.25072 -36.2818 -1.90447 26.2683 1.55484 25.3267 -38.5004 TIMING: 41681500 CPU: 27759.9, 0.00921807/step Wall: 27759.9, 0.00921806/step, 21.3001 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41681500 1812.7016 10451.1846 6846.7916 91.0725 -81218.1718 350.2321 0.0000 0.0000 24541.8817 -37124.3077 311.8814 -61666.1894 -36946.2270 309.3037 -82.3407 -47.0338 350398.8730 -17.4675 -17.2573 PRESSURE: 41682000 -56.1389 182.688 182.661 182.688 23.3692 234.684 182.661 234.684 -91.973 GPRESSURE: 41682000 -93.1854 139.852 110.677 420.186 10.775 159.193 44.2863 280.348 8.76351 PRESSAVG: 41682000 -52.7508 -44.042 -22.4028 -44.042 42.9203 14.6763 -22.4028 14.6763 11.0486 GPRESSAVG: 41682000 -52.1302 -43.3154 -23.331 -42.3696 42.8112 15.801 -22.1959 14.4332 10.5273 TIMING: 41682000 CPU: 27764.5, 0.00922479/step Wall: 27764.5, 0.00922479/step, 21.3144 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41682000 1939.4788 10432.1820 6909.5263 96.9650 -81509.1315 707.6323 0.0000 0.0000 24203.8637 -37219.4835 307.5858 -61423.3472 -37041.9241 310.2400 -41.5809 -24.5489 350540.6354 0.4061 0.4028 PRESSURE: 41682500 335.468 -171.99 196.528 -171.99 -27.8101 -139.977 196.528 -139.977 -121.577 GPRESSURE: 41682500 339.266 -71.6258 9.20083 -323.172 122.493 -228.669 129.394 -23.9131 -163.53 PRESSAVG: 41682500 33.9104 11.2647 17.101 11.2647 13.8184 64.8379 17.101 64.8379 2.90306 GPRESSAVG: 41682500 34.0791 10.1081 16.9362 11.4251 12.7311 64.3264 17.4501 64.45 3.26645 TIMING: 41682500 CPU: 27769.2, 0.00927544/step Wall: 27769.2, 0.00927543/step, 21.4301 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41682500 1904.2618 10296.7393 6909.5808 87.2537 -81419.7101 611.1629 0.0000 0.0000 24383.4585 -37227.2532 309.8682 -61610.7116 -37058.4754 309.3134 62.0272 99.4100 350131.8779 16.8773 16.6922 LDB: ============= START OF LOAD BALANCING ============== 27771.6 LDB: ============== END OF LOAD BALANCING =============== 27771.6 LDB: =============== DONE WITH MIGRATION ================ 27771.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27772 LDB: Largest compute 1184 load 0.042658 is 13.0% of average load 0.329390 LDB: Average compute 0.011266 is 3.4% of average load 0.329390 LDB: TIME 27772 LOAD: AVG 0.32939 MAX 0.354359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27772 LOAD: AVG 0.32939 MAX 0.354359 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27772 LOAD: AVG 0.32939 MAX 0.347274 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27772 LDB: =============== DONE WITH MIGRATION ================ 27772 Info: useSync: 1 useProxySync: 0 PRESSURE: 41683000 1.68797 -81.1871 -247.029 -81.1871 -9.2611 375.69 -247.029 375.69 12.2809 GPRESSURE: 41683000 -36.2205 -70.1728 -169.903 75.5095 82.6714 453.523 -323.748 223.942 7.70389 PRESSAVG: 41683000 10.3838 36.5371 38.1058 36.5371 47.4428 -45.2108 38.1058 -45.2108 -12.3914 GPRESSAVG: 41683000 7.85402 37.2975 36.6416 38.5478 47.2218 -43.863 37.6499 -45.3368 -12.2685 TIMING: 41683000 CPU: 27773.8, 0.00927324/step Wall: 27773.8, 0.00927324/step, 21.4238 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41683000 1912.0862 10351.8918 6821.9918 80.8862 -81416.8550 514.8773 0.0000 0.0000 24399.4809 -37335.6408 310.0718 -61735.1217 -37162.1018 309.6658 1.5692 18.0516 349812.6103 15.1450 14.2691 PRESSURE: 41683500 -325.64 -61.1795 654.697 -61.1795 8.28953 -466.671 654.697 -466.671 -25.6371 GPRESSURE: 41683500 -187.7 -156.413 725.095 -60.9003 85.1341 -340.002 590.085 -286.438 -157.19 PRESSAVG: 41683500 -51.3182 -4.98408 82.9093 -4.98408 -10.6963 11.4862 82.9093 11.4862 5.57378 GPRESSAVG: 41683500 -50.4147 -4.15997 82.744 -6.50752 -11.198 11.8912 83.4622 11.3854 4.78356 TIMING: 41683500 CPU: 27778.4, 0.00923714/step Wall: 27778.4, 0.00923715/step, 21.3391 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41683500 1936.2797 10458.0769 6875.6098 84.5406 -81571.5497 697.5141 0.0000 0.0000 24336.0185 -37183.5101 309.2653 -61519.5286 -37007.6665 309.4485 -114.3291 -86.5854 349701.6281 -18.8136 -18.9431 PRESSURE: 41684000 -634.851 -74.6235 -281.674 -74.6235 -391.388 53.7819 -281.674 53.7819 -539.62 GPRESSURE: 41684000 -443.446 19.1995 -136.846 -30.1587 -429.267 79.7493 -334.01 60.3179 -595.286 PRESSAVG: 41684000 -49.048 -107.769 38.5815 -107.769 44.8556 -37.851 38.5815 -37.851 31.053 GPRESSAVG: 41684000 -47.5362 -107.275 40.047 -107.336 43.6444 -36.9268 37.1118 -37.5967 31.0329 TIMING: 41684000 CPU: 27783.1, 0.00928792/step Wall: 27783.1, 0.00928792/step, 21.4551 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41684000 1883.9291 10423.8774 6807.6894 85.8822 -81083.9998 464.0396 0.0000 0.0000 24293.8600 -37124.7220 308.7295 -61418.5821 -36945.8263 309.3167 -521.9530 -489.3328 350494.9128 8.9535 9.0470 LDB: ============= START OF LOAD BALANCING ============== 27786.5 LDB: ============== END OF LOAD BALANCING =============== 27786.5 LDB: =============== DONE WITH MIGRATION ================ 27786.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27786.8 LDB: Largest compute 732 load 0.042381 is 12.9% of average load 0.328172 LDB: Average compute 0.011240 is 3.4% of average load 0.328172 LDB: TIME 27786.8 LOAD: AVG 0.328172 MAX 0.348571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27786.8 LOAD: AVG 0.328172 MAX 0.348571 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27786.8 LOAD: AVG 0.328172 MAX 0.345956 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27786.8 LDB: =============== DONE WITH MIGRATION ================ 27786.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41684500 233.679 -78.527 -247.056 -78.527 162.709 -411.106 -247.056 -411.106 -185.375 GPRESSURE: 41684500 147.846 -131.586 -231.506 -82.9991 207.473 -310.856 -224.156 -263.808 -34.0493 PRESSAVG: 41684500 10.2288 -47.795 21.1581 -47.795 -6.40477 48.9285 21.1581 48.9285 25.4459 GPRESSAVG: 41684500 10.5997 -48.9935 22.6154 -47.2482 -6.86795 47.5839 21.8752 49.3685 23.6367 TIMING: 41684500 CPU: 27787.7, 0.00929351/step Wall: 27787.7, 0.00929351/step, 21.4667 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41684500 1862.5122 10450.5605 6846.3982 87.2729 -81167.6849 533.0504 0.0000 0.0000 24411.4372 -36976.4535 310.2237 -61387.8906 -36801.2569 310.3422 70.3378 107.0901 350332.3968 9.7567 9.1228 PRESSURE: 41685000 97.5033 67.8438 98.5675 67.8438 238.11 -191.723 98.5675 -191.723 312.645 GPRESSURE: 41685000 141.367 210.157 165.935 -78.192 269.03 -110.702 150.704 72.6123 327.317 PRESSAVG: 41685000 -42.1537 -73.6287 16.3991 -73.6287 19.9807 -13.9691 16.3991 -13.9691 9.29421 GPRESSAVG: 41685000 -43.412 -72.4421 14.9277 -74.7897 19.3264 -13.8573 16.4654 -13.7801 10.9393 TIMING: 41685000 CPU: 27792.3, 0.00925062/step Wall: 27792.3, 0.00925062/step, 21.3664 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41685000 1855.0403 10385.2173 6816.8577 94.3350 -81555.5722 818.6381 0.0000 0.0000 24527.8554 -37057.6284 311.7032 -61585.4838 -36875.7420 310.4223 216.0860 245.9045 349218.3911 -4.2929 -4.3821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41685000 WRITING COORDINATES TO DCD FILE AT STEP 41685000 WRITING COORDINATES TO RESTART FILE AT STEP 41685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41685500 -340.661 -194.583 -65.2098 -194.583 -141.549 -5.70742 -65.2098 -5.70742 -461.876 GPRESSURE: 41685500 -380.45 -151.442 57.7145 -229.594 -31.6324 14.578 8.63402 82.4837 -519.499 PRESSAVG: 41685500 -61.6757 -27.3555 5.60019 -27.3555 69.9027 -16.3592 5.60019 -16.3592 14.0989 GPRESSAVG: 41685500 -61.5874 -28.7432 8.32507 -25.7744 69.9099 -15.6537 3.65818 -18.0078 14.6632 TIMING: 41685500 CPU: 27797, 0.00927539/step Wall: 27797, 0.0092754/step, 21.4223 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41685500 1858.0932 10437.3231 6845.5173 89.3463 -81415.8711 556.8617 0.0000 0.0000 24372.9920 -37255.7375 309.7352 -61628.7295 -37085.2653 309.8470 -314.6955 -310.5271 350452.3656 7.4420 7.6619 LDB: ============= START OF LOAD BALANCING ============== 27801.3 LDB: ============== END OF LOAD BALANCING =============== 27801.3 LDB: =============== DONE WITH MIGRATION ================ 27801.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27801.7 LDB: Largest compute 454 load 0.043771 is 13.3% of average load 0.330102 LDB: Average compute 0.011265 is 3.4% of average load 0.330102 LDB: TIME 27801.7 LOAD: AVG 0.330102 MAX 0.356494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27801.7 LOAD: AVG 0.330102 MAX 0.356494 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27801.7 LOAD: AVG 0.330102 MAX 0.347846 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27801.7 LDB: =============== DONE WITH MIGRATION ================ 27801.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41686000 -325.591 -60.6713 210.387 -60.6713 -208.973 94.4323 210.387 94.4323 649.873 GPRESSURE: 41686000 -181.669 -10.2755 255.928 -44.4247 -239.168 224.347 215.346 133.702 600.88 PRESSAVG: 41686000 15.7039 -33.0753 -35.7231 -33.0753 -88.2006 -32.3616 -35.7231 -32.3616 -17.5627 GPRESSAVG: 41686000 16.0858 -32.3144 -36.1228 -33.2239 -87.2414 -33.2656 -34.9688 -32.5014 -19.0818 TIMING: 41686000 CPU: 27801.6, 0.00930321/step Wall: 27801.6, 0.00930321/step, 21.4853 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41686000 1884.3356 10384.1084 6856.8707 76.7196 -81368.6025 471.3801 0.0000 0.0000 24454.6499 -37240.5383 310.7729 -61695.1882 -37060.5165 309.9763 38.4360 60.0141 349303.2653 -30.0198 -30.0791 PRESSURE: 41686500 -516.059 125.657 -157.18 125.657 -22.2988 181.563 -157.18 181.563 290.809 GPRESSURE: 41686500 -382.397 91.17 -47.619 221.898 40.6556 168.342 -201.111 255.713 148.539 PRESSAVG: 41686500 -59.9988 -22.4134 10.9789 -22.4134 -13.7459 12.2213 10.9789 12.2213 -5.21828 GPRESSAVG: 41686500 -59.7283 -20.9192 9.28528 -23.1496 -12.8027 12.1053 12.7056 13.6803 -5.62717 TIMING: 41686500 CPU: 27806.2, 0.00922926/step Wall: 27806.2, 0.00922925/step, 21.3132 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41686500 1924.6700 10408.7018 6841.3728 84.1707 -81497.6931 458.6834 0.0000 0.0000 24354.3163 -37425.7780 309.4978 -61780.0943 -37247.8025 309.1543 -82.5162 -64.4006 350927.7482 -26.3210 -26.0527 PRESSURE: 41687000 -173.481 -10.9003 -179.415 -10.9003 69.1194 -105.543 -179.415 -105.543 -337.486 GPRESSURE: 41687000 -165.439 -38.5882 -197.522 -4.30609 183.691 39.5712 -183.817 -89.5408 -371.742 PRESSAVG: 41687000 -73.3761 6.18567 29.9375 6.18567 55.7198 4.05764 29.9375 4.05764 11.6309 GPRESSAVG: 41687000 -71.5477 6.15795 29.5826 7.95833 55.0685 4.82212 29.4506 4.69827 12.1829 TIMING: 41687000 CPU: 27810.9, 0.00927605/step Wall: 27810.9, 0.00927605/step, 21.4199 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41687000 1901.2736 10349.8891 6901.6365 81.3456 -81570.1869 691.0638 0.0000 0.0000 24514.5567 -37130.4215 311.5342 -61644.9783 -36949.7505 309.2741 -147.2828 -117.8302 349664.0412 -2.0085 -1.4321 LDB: ============= START OF LOAD BALANCING ============== 27816.1 LDB: ============== END OF LOAD BALANCING =============== 27816.1 LDB: =============== DONE WITH MIGRATION ================ 27816.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27816.5 LDB: Largest compute 3084 load 0.040637 is 12.4% of average load 0.327847 LDB: Average compute 0.011207 is 3.4% of average load 0.327847 LDB: TIME 27816.5 LOAD: AVG 0.327847 MAX 0.349346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27816.5 LOAD: AVG 0.327847 MAX 0.349346 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27816.5 LOAD: AVG 0.327847 MAX 0.345279 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27816.5 LDB: =============== DONE WITH MIGRATION ================ 27816.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41687500 -113.118 -170.183 222.784 -170.183 68.6896 -165.086 222.784 -165.086 40.6921 GPRESSURE: 41687500 -92.1227 -148.62 347.771 -10.757 238.125 -138.812 -166.271 -100.568 -106.063 PRESSAVG: 41687500 -65.4386 -31.6238 2.92175 -31.6238 53.1616 87.9909 2.92175 87.9909 -21.6201 GPRESSAVG: 41687500 -65.2235 -29.66 2.76607 -32.4056 52.2962 87.0743 2.44693 88.3656 -20.3021 TIMING: 41687500 CPU: 27815.5, 0.00930201/step Wall: 27815.5, 0.00930201/step, 21.4786 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41687500 1925.5788 10513.6860 6822.6098 79.6106 -81511.3348 669.5167 0.0000 0.0000 24311.9975 -37188.3355 308.9600 -61500.3329 -37008.4054 309.9475 -1.2455 13.3133 350390.1719 -11.2990 -11.0765 PRESSURE: 41688000 -342.727 12.2603 206.092 12.2603 -0.0176271 -132.521 206.092 -132.521 -324.327 GPRESSURE: 41688000 -255.924 63.5441 117.479 161.619 41.6933 -134.624 26.3159 -116.744 -318.471 PRESSAVG: 41688000 -35.8189 -58.7214 79.0125 -58.7214 14.9167 -9.65584 79.0125 -9.65584 8.31563 GPRESSAVG: 41688000 -35.3434 -60.62 77.8512 -60.1994 14.9403 -9.21398 79.988 -10.3127 8.2101 TIMING: 41688000 CPU: 27820.2, 0.009266/step Wall: 27820.2, 0.009266/step, 21.3942 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41688000 1933.7461 10496.8094 6874.9458 97.2303 -81526.5991 720.9435 0.0000 0.0000 24391.2419 -37011.6821 309.9671 -61402.9240 -36829.6572 309.6019 -222.3572 -177.5674 351754.5889 -4.1955 -4.0643 PRESSURE: 41688500 -116.893 -58.2293 52.7651 -58.2293 -353.924 267.194 52.7651 267.194 244.394 GPRESSURE: 41688500 -122.783 49.27 80.2078 -14.2937 -350.119 324.341 123.968 325.612 355.532 PRESSAVG: 41688500 -5.01601 -44.5415 -7.78419 -44.5415 -3.87651 17.7656 -7.78419 17.7656 -4.72012 GPRESSAVG: 41688500 -7.82142 -44.4253 -7.73684 -43.653 -4.40802 17.3952 -8.89955 18.9864 -5.16419 TIMING: 41688500 CPU: 27824.8, 0.00931657/step Wall: 27824.8, 0.00931656/step, 21.5096 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41688500 1868.0341 10402.2287 6873.4755 101.4288 -81733.7940 721.0118 0.0000 0.0000 24561.3029 -37206.3122 312.1282 -61767.6151 -37020.4642 311.3763 -75.4746 -39.1236 349485.9650 -4.5375 -5.7979 LDB: ============= START OF LOAD BALANCING ============== 27831 LDB: ============== END OF LOAD BALANCING =============== 27831 LDB: =============== DONE WITH MIGRATION ================ 27831 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27831.4 LDB: Largest compute 3083 load 0.040532 is 12.2% of average load 0.330916 LDB: Average compute 0.011297 is 3.4% of average load 0.330916 LDB: TIME 27831.4 LOAD: AVG 0.330916 MAX 0.35306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27831.4 LOAD: AVG 0.330916 MAX 0.35306 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27831.4 LOAD: AVG 0.330916 MAX 0.34851 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27831.4 LDB: =============== DONE WITH MIGRATION ================ 27831.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41689000 290.308 -115.055 25.749 -115.055 -282.251 -144.931 25.749 -144.931 -274.392 GPRESSURE: 41689000 212.455 -141.417 -34.3923 -17.6572 -168.014 -52.582 66.8981 -319.257 -232.471 PRESSAVG: 41689000 -39.8362 -44.9791 -11.5715 -44.9791 69.0517 31.52 -11.5715 31.52 7.90819 GPRESSAVG: 41689000 -39.7259 -46.9801 -9.98801 -45.3383 67.0308 32.4992 -11.9011 30.4415 7.31104 TIMING: 41689000 CPU: 27829.5, 0.00931703/step Wall: 27829.5, 0.00931704/step, 21.5094 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41689000 1869.2055 10377.3248 6849.8322 73.0094 -81789.5361 752.8598 0.0000 0.0000 24281.2020 -37586.1025 308.5687 -61867.3045 -37414.9883 309.9310 -88.7787 -62.6766 349092.2980 12.3745 11.5386 PRESSURE: 41689500 109.883 -134.418 -65.5113 -134.418 -113.78 -290.055 -65.5113 -290.055 350.257 GPRESSURE: 41689500 179.904 -185.393 -152.497 -152.497 112.336 -389.702 34.5589 -82.0262 230.314 PRESSAVG: 41689500 2.25983 17.6565 56.2651 17.6565 -16.7411 22.6213 56.2651 22.6213 13.7584 GPRESSAVG: 41689500 3.54876 17.6455 55.6029 15.7079 -16.2493 20.9734 56.0924 23.4358 14.8945 TIMING: 41689500 CPU: 27834.1, 0.00929396/step Wall: 27834.1, 0.00929396/step, 21.4548 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41689500 1902.1468 10436.9359 6905.9289 88.4398 -81610.9235 486.5978 0.0000 0.0000 24337.1322 -37453.7422 309.2794 -61790.8743 -37281.6394 308.3695 115.4533 174.1850 348090.9629 -0.2409 0.7313 WRITING COORDINATES TO DCD FILE AT STEP 41690000 WRITING COORDINATES TO RESTART FILE AT STEP 41690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41690000 -63.9851 118.13 258.942 118.13 300.276 -222.444 258.942 -222.444 636.624 GPRESSURE: 41690000 -32.7355 -64.8082 61.8742 164.322 246.195 -298.181 174.789 -121.758 660.774 PRESSAVG: 41690000 -12.9217 -14.9694 9.63083 -14.9694 46.3121 23.896 9.63083 23.896 -14.0564 GPRESSAVG: 41690000 -13.0032 -15.6519 11.1645 -13.8506 44.6831 24.8007 11.3205 22.703 -12.3234 TIMING: 41690000 CPU: 27838.8, 0.0092604/step Wall: 27838.8, 0.0092604/step, 21.3761 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41690000 1912.4584 10428.3942 6885.7055 94.4259 -81466.5790 581.8705 0.0000 0.0000 24271.3403 -37292.3843 308.4434 -61563.7246 -37115.7785 309.8475 290.9714 291.4111 349734.8036 6.4447 6.4522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41690000 PRESSURE: 41690500 103.07 -26.8114 228.963 -26.8114 183.781 -232.019 228.963 -232.019 829.634 GPRESSURE: 41690500 182.661 123.435 399.215 -85.7324 219.55 -87.2155 435.604 -89.7188 708.064 PRESSAVG: 41690500 -33.0449 -30.8145 -22.5764 -30.8145 12.8459 65.3561 -22.5764 65.3561 46.7274 GPRESSAVG: 41690500 -31.6933 -27.8266 -21.4383 -33.6007 12.3451 65.2009 -24.5502 64.0459 46.5715 TIMING: 41690500 CPU: 27843.4, 0.00927297/step Wall: 27843.4, 0.00927297/step, 21.4038 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41690500 1934.4416 10482.8633 6864.4115 102.9777 -81799.9096 791.1411 0.0000 0.0000 24404.6323 -37219.4421 310.1372 -61624.0743 -37037.9673 310.3320 372.1617 370.0918 349177.7330 8.8428 9.0744 LDB: ============= START OF LOAD BALANCING ============== 27845.9 LDB: ============== END OF LOAD BALANCING =============== 27845.9 LDB: =============== DONE WITH MIGRATION ================ 27845.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27846.2 LDB: Largest compute 666 load 0.043725 is 13.3% of average load 0.329785 LDB: Average compute 0.011260 is 3.4% of average load 0.329785 LDB: TIME 27846.2 LOAD: AVG 0.329785 MAX 0.353198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27846.2 LOAD: AVG 0.329785 MAX 0.353198 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27846.2 LOAD: AVG 0.329785 MAX 0.347623 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27846.2 LDB: =============== DONE WITH MIGRATION ================ 27846.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41691000 6.48348 -96.821 129.895 -96.821 -453.128 -216.21 129.895 -216.21 -82.2407 GPRESSURE: 41691000 103.671 -226.929 84.7704 -289.959 -471.786 -206.855 39.7921 78.623 -74.2115 PRESSAVG: 41691000 -23.8202 3.59444 -3.18423 3.59444 71.1975 55.5686 -3.18423 55.5686 1.21318 GPRESSAVG: 41691000 -23.4184 4.69536 -5.31913 4.11661 71.3892 54.4512 -0.00781349 54.5039 1.86528 TIMING: 41691000 CPU: 27848, 0.00925973/step Wall: 27848, 0.00925973/step, 21.372 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41691000 1907.9004 10468.6373 6823.0536 95.6788 -81373.4275 701.9133 0.0000 0.0000 24136.2049 -37240.0392 306.7260 -61376.2441 -37068.8968 310.1315 -176.2951 -147.4424 351089.8956 16.1968 16.6120 PRESSURE: 41691500 235.766 -286.369 25.3569 -286.369 61.3737 -49.4656 25.3569 -49.4656 -647.279 GPRESSURE: 41691500 96.6631 -301.219 143.286 -214.72 172.775 105.851 18.4245 -151.911 -502.334 PRESSAVG: 41691500 -55.4725 -45.8021 47.8117 -45.8021 47.1919 67.1584 47.8117 67.1584 -3.16107 GPRESSAVG: 41691500 -54.0587 -45.1461 47.3873 -46.5347 48.7143 65.1644 48.0694 66.6861 -4.20104 TIMING: 41691500 CPU: 27852.6, 0.00921818/step Wall: 27852.6, 0.00921818/step, 21.2748 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41691500 1930.2428 10472.7235 6832.6317 96.3877 -81342.1384 556.3213 0.0000 0.0000 24436.2655 -37017.5659 310.5392 -61453.8313 -36843.1293 310.1024 -116.7130 -77.6318 349371.7560 -3.8139 -3.1818 PRESSURE: 41692000 -464.957 15.9744 65.5943 15.9744 148.384 297.992 65.5943 297.992 -9.96457 GPRESSURE: 41692000 -362.162 -4.71963 10.4179 25.7777 233.209 418.86 -101.053 244.176 -169.599 PRESSAVG: 41692000 -30.0717 -53.1412 36.9655 -53.1412 30.2558 -33.6667 36.9655 -33.6667 -21.3367 GPRESSAVG: 41692000 -29.4264 -53.3054 37.6114 -52.1824 29.8568 -32.4511 36.9361 -32.3672 -22.3673 TIMING: 41692000 CPU: 27857.3, 0.00924583/step Wall: 27857.3, 0.00924584/step, 21.3373 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41692000 1898.7690 10318.4729 6825.9990 96.3573 -81216.5161 370.6280 0.0000 0.0000 24579.3810 -37126.9090 312.3580 -61706.2900 -36943.0633 310.4227 -108.8459 -99.5173 349982.3714 -7.0509 -7.3123 LDB: ============= START OF LOAD BALANCING ============== 27860.6 LDB: ============== END OF LOAD BALANCING =============== 27860.6 LDB: =============== DONE WITH MIGRATION ================ 27860.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27861 LDB: Largest compute 1140 load 0.042106 is 12.8% of average load 0.329002 LDB: Average compute 0.011264 is 3.4% of average load 0.329002 LDB: TIME 27861 LOAD: AVG 0.329002 MAX 0.359243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27861 LOAD: AVG 0.329002 MAX 0.359243 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27861 LOAD: AVG 0.329002 MAX 0.346873 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27861 LDB: =============== DONE WITH MIGRATION ================ 27861 Info: useSync: 1 useProxySync: 0 PRESSURE: 41692500 -55.5737 -137.274 102.332 -137.274 123.061 393.721 102.332 393.721 406.839 GPRESSURE: 41692500 -95.3948 -160.539 96.8411 -218.062 226.515 436.362 50.8262 260.743 435.17 PRESSAVG: 41692500 6.9237 1.71228 18.1551 1.71228 14.4169 70.7492 18.1551 70.7492 10.5994 GPRESSAVG: 41692500 8.14347 1.66524 18.5251 1.4788 14.8373 70.3905 18.7344 71.5332 10.744 TIMING: 41692500 CPU: 27861.9, 0.00932292/step Wall: 27861.9, 0.00932292/step, 21.5139 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41692500 1908.0747 10436.0292 6820.4643 96.7607 -81052.2372 475.7942 0.0000 0.0000 24540.8463 -36774.2678 311.8683 -61315.1141 -36593.7091 311.2073 158.1088 188.7633 350896.8795 10.6466 11.2416 PRESSURE: 41693000 98.8197 -78.5039 344.792 -78.5039 -378.146 238.479 344.792 238.479 -220.821 GPRESSURE: 41693000 76.4893 -47.2667 382.251 130.628 -323.494 151.377 266.702 159.82 -224.198 PRESSAVG: 41693000 -22.342 -15.8944 -3.53279 -15.8944 32.9854 -1.51862 -3.53279 -1.51862 -8.32689 GPRESSAVG: 41693000 -22.2572 -17.3885 -2.34499 -16.0719 32.3369 -0.100997 -3.44421 -0.826366 -5.4977 TIMING: 41693000 CPU: 27866.6, 0.00933109/step Wall: 27866.6, 0.00933109/step, 21.5315 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41693000 1905.2571 10394.2733 6813.8409 95.8464 -81090.7549 552.6523 0.0000 0.0000 24527.4086 -36801.4762 311.6975 -61328.8848 -36624.1941 312.0091 -166.7156 -157.0676 351322.1038 0.7722 1.5273 PRESSURE: 41693500 -757.622 5.82312 53.9238 5.82312 -382.359 121.365 53.9238 121.365 -463.986 GPRESSURE: 41693500 -645.335 6.31348 43.705 -131.931 -340.28 18.6953 -112.853 220.806 -575.201 PRESSAVG: 41693500 -28.3036 26.4599 25.8845 26.4599 27.8468 18.5797 25.8845 18.5797 16.7116 GPRESSAVG: 41693500 -27.9715 25.9226 25.6681 26.1021 26.8059 16.945 26.2758 18.372 16.4773 TIMING: 41693500 CPU: 27871.2, 0.00931469/step Wall: 27871.2, 0.00931469/step, 21.4924 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41693500 1960.3551 10473.1040 6916.5671 80.3499 -81190.0693 457.6149 0.0000 0.0000 24461.2527 -36840.8256 310.8568 -61302.0784 -36663.6894 310.8121 -534.6559 -520.2723 351301.4717 5.4183 5.1039 LDB: ============= START OF LOAD BALANCING ============== 27875.6 LDB: ============== END OF LOAD BALANCING =============== 27875.6 LDB: =============== DONE WITH MIGRATION ================ 27875.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27875.9 LDB: Largest compute 666 load 0.042965 is 13.1% of average load 0.329041 LDB: Average compute 0.011248 is 3.4% of average load 0.329041 LDB: TIME 27875.9 LOAD: AVG 0.329041 MAX 0.358115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27875.9 LOAD: AVG 0.329041 MAX 0.358115 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27875.9 LOAD: AVG 0.329041 MAX 0.346462 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27875.9 LDB: =============== DONE WITH MIGRATION ================ 27876 Info: useSync: 1 useProxySync: 0 PRESSURE: 41694000 -612.874 280.22 39.7922 280.22 -542.738 63.051 39.7922 63.051 -611.187 GPRESSURE: 41694000 -550.349 335.073 90.2762 205.223 -566.097 76.4259 -17.2433 10.9944 -627.538 PRESSAVG: 41694000 -30.3159 54.6285 15.3756 54.6285 -3.65137 39.8451 15.3756 39.8451 -23.9006 GPRESSAVG: 41694000 -28.1568 55.0593 15.268 55.0813 -3.97489 38.7479 13.7996 42.0948 -23.8914 TIMING: 41694000 CPU: 27875.9, 0.00931589/step Wall: 27875.9, 0.00931589/step, 21.4938 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41694000 1878.6877 10426.9675 6882.4585 85.5093 -81143.2736 328.5011 0.0000 0.0000 24191.1704 -37349.9791 307.4245 -61541.1495 -37173.3712 309.7906 -588.9332 -581.3278 350011.9382 -19.2893 -18.6744 PRESSURE: 41694500 -166.003 -10.631 -100.707 -10.631 229.511 348.722 -100.707 348.722 -163.165 GPRESSURE: 41694500 -86.4978 200.165 -35.022 -122.77 283.864 159.202 -71.503 276.386 -235.448 PRESSAVG: 41694500 32.8309 -24.5978 28.4237 -24.5978 75.7976 70.0997 28.4237 70.0997 18.5111 GPRESSAVG: 41694500 31.8515 -25.7506 27.7303 -24.6063 74.0046 69.5735 29.2286 69.5546 18.5491 TIMING: 41694500 CPU: 27880.6, 0.00932406/step Wall: 27880.6, 0.00932406/step, 21.5114 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41694500 1887.0637 10303.0739 6769.1428 90.4538 -81553.4393 718.8160 0.0000 0.0000 24414.0292 -37370.8599 310.2567 -61784.8891 -37195.0179 308.5889 -33.2191 -12.6938 348827.7734 42.3799 41.4684 PRESSURE: 41695000 206.401 -276.898 5.61131 -276.898 87.5331 199.88 5.61131 199.88 -7.34322 GPRESSURE: 41695000 169.832 -69.1741 32.8471 -86.2162 116.973 92.2045 -58.1912 159.778 71.1344 PRESSAVG: 41695000 -20.9091 -15.0538 24.412 -15.0538 37.6433 35.3808 24.412 35.3808 -3.88903 GPRESSAVG: 41695000 -20.9818 -13.9344 25.3364 -15.9545 37.4672 37.0387 24.2187 35.7465 -5.21432 TIMING: 41695000 CPU: 27885.3, 0.00943608/step Wall: 27885.3, 0.00943608/step, 21.7685 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41695000 1883.0415 10621.0786 6843.2871 93.6559 -81579.0022 701.8034 0.0000 0.0000 24373.0770 -37063.0587 309.7362 -61436.1357 -36883.0493 310.2594 95.5302 119.3134 349717.5645 4.2817 3.7570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41695000 WRITING COORDINATES TO DCD FILE AT STEP 41695000 WRITING COORDINATES TO RESTART FILE AT STEP 41695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41695000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 27890.6 LDB: ============== END OF LOAD BALANCING =============== 27890.6 LDB: =============== DONE WITH MIGRATION ================ 27890.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27890.9 LDB: Largest compute 1338 load 0.044359 is 13.4% of average load 0.330525 LDB: Average compute 0.011304 is 3.4% of average load 0.330525 LDB: TIME 27890.9 LOAD: AVG 0.330525 MAX 0.357553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27890.9 LOAD: AVG 0.330525 MAX 0.357553 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27890.9 LOAD: AVG 0.330525 MAX 0.348449 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27891 LDB: =============== DONE WITH MIGRATION ================ 27891 Info: useSync: 1 useProxySync: 0 PRESSURE: 41695500 -121.682 91.349 288.864 91.349 196.365 -179.376 288.864 -179.376 582.373 GPRESSURE: 41695500 -67.1517 123.646 290.389 5.49007 186.172 -246.517 -64.0053 -9.48809 520.199 PRESSAVG: 41695500 -3.65487 -8.86467 35.5844 -8.86467 27.7448 -40.043 35.5844 -40.043 -24.6227 GPRESSAVG: 41695500 -4.1989 -8.92247 36.4753 -9.09546 27.536 -40.9212 36.0698 -42.8169 -25.6753 TIMING: 41695500 CPU: 27890, 0.00940582/step Wall: 27890, 0.00940582/step, 21.6974 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41695500 1902.1262 10551.4555 6839.3780 83.9088 -81922.0534 870.8044 0.0000 0.0000 24515.4947 -37158.8855 311.5461 -61674.3803 -36997.3719 310.8853 219.0188 213.0730 348776.2452 -0.1776 -0.7794 PRESSURE: 41696000 -270.946 6.07159 24.4477 6.07159 96.525 294.203 24.4477 294.203 -127.425 GPRESSURE: 41696000 -321.103 91.1058 -31.8845 -39.3018 -0.801745 302.678 47.5314 270.372 85.0279 PRESSAVG: 41696000 -79.2748 -14.3617 -0.410973 -14.3617 89.7795 -59.5513 -0.410973 -59.5513 8.54898 GPRESSAVG: 41696000 -79.7107 -14.2864 -0.894001 -15.9426 90.6726 -59.3543 0.136945 -59.7808 10.0235 TIMING: 41696000 CPU: 27894.6, 0.00929834/step Wall: 27894.6, 0.00929834/step, 21.4482 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41696000 1898.0524 10476.6638 6871.1774 97.1640 -81180.4117 376.4986 0.0000 0.0000 24443.7286 -37017.1269 310.6341 -61460.8555 -36838.3730 311.0902 -100.6155 -78.9590 351489.9351 6.3512 6.9952 PRESSURE: 41696500 20.7791 -181.288 266.021 -181.288 -406.148 27.0994 266.021 27.0994 297.225 GPRESSURE: 41696500 -24.2672 -187.763 237.633 -153.473 -281.015 0.387135 303.386 -146.934 296.384 PRESSAVG: 41696500 9.01417 33.8916 -7.61862 33.8916 38.7899 -4.27449 -7.61862 -4.27449 8.65221 GPRESSAVG: 41696500 9.40071 33.7641 -8.08175 33.034 39.8937 -5.47131 -8.11015 -3.51656 7.64091 TIMING: 41696500 CPU: 27899.3, 0.00932357/step Wall: 27899.3, 0.00932357/step, 21.5051 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41696500 1889.6696 10424.7217 6805.9332 95.0844 -81406.1053 532.2150 0.0000 0.0000 24419.3824 -37239.0990 310.3247 -61658.4814 -37074.9375 310.0116 -29.3810 -2.9660 348721.9825 18.8188 18.9784 LDB: ============= START OF LOAD BALANCING ============== 27905.5 LDB: ============== END OF LOAD BALANCING =============== 27905.5 LDB: =============== DONE WITH MIGRATION ================ 27905.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27905.8 LDB: Largest compute 3083 load 0.040900 is 12.4% of average load 0.329973 LDB: Average compute 0.011274 is 3.4% of average load 0.329973 LDB: TIME 27905.8 LOAD: AVG 0.329973 MAX 0.354556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27905.8 LOAD: AVG 0.329973 MAX 0.354556 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27905.8 LOAD: AVG 0.329973 MAX 0.347216 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27905.8 LDB: =============== DONE WITH MIGRATION ================ 27905.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41697000 20.2882 254.212 -28.0007 254.212 197.894 -13.0561 -28.0007 -13.0561 53.4375 GPRESSURE: 41697000 -83.8014 249.63 -309.916 156.078 361.531 39.6428 -18.6451 162.772 -2.26916 PRESSAVG: 41697000 -14.6461 8.84866 -5.97246 8.84866 55.0855 27.1694 -5.97246 27.1694 -27.3369 GPRESSAVG: 41697000 -14.7762 7.75551 -4.07872 9.19378 54.2509 27.059 -8.84601 26.8058 -26.9832 TIMING: 41697000 CPU: 27903.9, 0.00930216/step Wall: 27903.9, 0.00930216/step, 21.4544 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41697000 1933.3855 10468.0766 6829.4943 99.1796 -81304.2307 432.7471 0.0000 0.0000 24458.7661 -37082.5816 310.8252 -61541.3477 -36905.3723 310.6778 90.5400 91.8201 350409.0512 4.3675 4.1638 PRESSURE: 41697500 628.316 -232.85 223.961 -232.85 177.065 -11.7863 223.961 -11.7863 -723.37 GPRESSURE: 41697500 468.364 -195.832 156.328 -362.362 223.324 14.2202 111.753 -116.088 -581.337 PRESSAVG: 41697500 -12.2897 -35.3371 28.483 -35.3371 -20.7105 -14.9646 28.483 -14.9646 14.6888 GPRESSAVG: 41697500 -12.9982 -37.1011 26.6287 -36.2783 -20.1113 -16.1695 29.7293 -17.7528 14.6173 TIMING: 41697500 CPU: 27908.6, 0.00929973/step Wall: 27908.6, 0.00929973/step, 21.4475 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41697500 1883.2059 10492.9543 6835.0367 86.4387 -81369.2162 388.4087 0.0000 0.0000 24635.7186 -37047.4533 313.0739 -61683.1719 -36871.4022 310.7478 27.3369 36.7839 349965.2854 -6.1038 -6.1641 PRESSURE: 41698000 -333.913 63.686 351.252 63.686 -348.957 11.3814 351.252 11.3814 -351.074 GPRESSURE: 41698000 -353.045 206.637 172.061 68.3126 -325.694 -54.25 305.552 148.313 -340.918 PRESSAVG: 41698000 -46.7395 10.5694 6.19783 10.5694 4.9799 -37.8569 6.19783 -37.8569 8.47054 GPRESSAVG: 41698000 -46.2987 10.8026 5.15926 11.0465 5.30666 -38.1571 6.70922 -35.2804 7.83507 TIMING: 41698000 CPU: 27913.2, 0.00925128/step Wall: 27913.2, 0.00925129/step, 21.3345 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41698000 1910.8335 10580.4540 6858.7383 90.4909 -81403.1239 548.4566 0.0000 0.0000 24552.7367 -36861.4139 312.0194 -61414.1506 -36689.6266 310.5714 -344.6479 -339.8856 351757.4194 -11.0964 -11.0523 PRESSURE: 41698500 503.634 -9.67158 -6.68301 -9.67158 282.007 -165.92 -6.68301 -165.92 1075.74 GPRESSURE: 41698500 441.217 195.957 55.3731 49.404 451.293 -191.328 180.405 11.5266 1031.16 PRESSAVG: 41698500 5.97363 6.36569 -29.8408 6.36569 9.84889 -15.7692 -29.8408 -15.7692 -11.2004 GPRESSAVG: 41698500 7.22795 6.93866 -29.3593 7.98506 10.5223 -14.1324 -29.7759 -17.482 -11.2725 TIMING: 41698500 CPU: 27917.9, 0.00928527/step Wall: 27917.9, 0.00928527/step, 21.4116 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41698500 1962.5117 10543.6402 6843.5462 83.5882 -81490.0739 825.3020 0.0000 0.0000 24430.4671 -36801.0185 310.4656 -61231.4856 -36630.1409 312.2282 620.4590 641.2221 350932.5193 1.5407 2.1593 LDB: ============= START OF LOAD BALANCING ============== 27920.3 LDB: ============== END OF LOAD BALANCING =============== 27920.3 LDB: =============== DONE WITH MIGRATION ================ 27920.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27920.7 LDB: Largest compute 1184 load 0.045172 is 13.7% of average load 0.329517 LDB: Average compute 0.011229 is 3.4% of average load 0.329517 LDB: TIME 27920.7 LOAD: AVG 0.329517 MAX 0.352477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27920.7 LOAD: AVG 0.329517 MAX 0.352477 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27920.7 LOAD: AVG 0.329517 MAX 0.347157 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27920.7 LDB: =============== DONE WITH MIGRATION ================ 27920.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41699000 139.658 -302.971 -85.2986 -302.971 84.9078 29.4018 -85.2986 29.4018 87.4853 GPRESSURE: 41699000 82.0502 -149.076 -2.00166 -258.119 190.193 -139.091 59.1994 203.46 86.1317 PRESSAVG: 41699000 5.03047 24.7907 28.5379 24.7907 -13.9078 24.5725 28.5379 24.5725 -0.931504 GPRESSAVG: 41699000 4.62236 23.9596 29.5086 23.3705 -13.2138 26.2099 28.8628 24.0919 -2.42607 TIMING: 41699000 CPU: 27922.5, 0.00931656/step Wall: 27922.5, 0.00931656/step, 21.4824 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41699000 1893.2434 10517.8355 6928.0375 82.3392 -81759.5220 781.2988 0.0000 0.0000 24588.7648 -36968.0028 312.4772 -61556.7676 -36783.8975 311.1909 104.0169 119.4582 349719.1804 -3.2696 -3.6725 PRESSURE: 41699500 -387.587 -44.3091 -185.945 -44.3091 -185.636 348.65 -185.945 348.65 -586.887 GPRESSURE: 41699500 -418.612 -86.3968 -277.077 -48.8 -154.404 490.889 88.8886 347.544 -537.232 PRESSAVG: 41699500 -6.94354 -0.521329 -5.3702 -0.521329 33.0043 -32.8222 -5.3702 -32.8222 -20.0555 GPRESSAVG: 41699500 -6.57634 -1.20599 -5.06196 1.29851 32.2194 -32.0546 -7.2712 -36.6009 -18.9885 TIMING: 41699500 CPU: 27927.2, 0.00926221/step Wall: 27927.2, 0.00926221/step, 21.3558 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41699500 1901.9553 10398.9540 6846.2171 90.5853 -80876.3533 329.3775 0.0000 0.0000 24379.5342 -36929.7299 309.8183 -61309.2641 -36752.9761 311.4174 -386.7032 -370.0829 351518.7160 2.0018 2.2182 WRITING COORDINATES TO DCD FILE AT STEP 41700000 WRITING COORDINATES TO RESTART FILE AT STEP 41700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41700000 374.569 -44.597 -213.345 -44.597 175.802 -58.8116 -213.345 -58.8116 194.699 GPRESSURE: 41700000 326.78 -138.467 49.8276 -72.0785 192.828 90.5953 -346.509 -46.2648 210.971 PRESSAVG: 41700000 26.8693 4.93789 -28.3396 4.93789 -26.1631 -20.9474 -28.3396 -20.9474 15.8543 GPRESSAVG: 41700000 27.1088 2.7956 -28.6148 5.49899 -26.6739 -21.2003 -27.8323 -17.0661 14.6779 TIMING: 41700000 CPU: 27931.8, 0.00933154/step Wall: 27931.8, 0.00933154/step, 21.5144 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41700000 1867.6994 10413.9891 6842.6253 96.1657 -81647.5389 748.9974 0.0000 0.0000 24526.3225 -37151.7394 311.6837 -61678.0619 -36966.6990 310.2969 248.3568 243.5264 349745.9252 5.5202 5.0376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41700000 LDB: ============= START OF LOAD BALANCING ============== 27935.2 LDB: ============== END OF LOAD BALANCING =============== 27935.2 LDB: =============== DONE WITH MIGRATION ================ 27935.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27935.6 LDB: Largest compute 1184 load 0.043274 is 13.2% of average load 0.328500 LDB: Average compute 0.011222 is 3.4% of average load 0.328500 LDB: TIME 27935.6 LOAD: AVG 0.3285 MAX 0.355018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27935.6 LOAD: AVG 0.3285 MAX 0.355018 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27935.6 LOAD: AVG 0.3285 MAX 0.345869 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27935.6 LDB: =============== DONE WITH MIGRATION ================ 27935.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41700500 -135.556 213.478 -283.045 213.478 -270.684 -172.915 -283.045 -172.915 157.051 GPRESSURE: 41700500 -245.282 105.964 -204.726 192.025 -20.9193 -137.557 -130.428 89.4752 86.6449 PRESSAVG: 41700500 6.42909 -12.0654 42.4679 -12.0654 3.94248 -66.2489 42.4679 -66.2489 -24.277 GPRESSAVG: 41700500 6.164 -10.6291 43.4443 -11.6162 5.45081 -64.3941 44.0608 -65.332 -23.8993 TIMING: 41700500 CPU: 27936.5, 0.00929767/step Wall: 27936.5, 0.00929767/step, 21.435 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41700500 1908.6893 10447.8606 6872.8837 84.2787 -81090.0199 540.8934 0.0000 0.0000 24470.0315 -36765.3827 310.9683 -61235.4142 -36592.3987 310.2360 -83.0630 -59.8522 351065.9425 -4.6351 -4.0948 PRESSURE: 41701000 17.5496 -44.1184 467.744 -44.1184 -201.567 -149.33 467.744 -149.33 33.3091 GPRESSURE: 41701000 -148.378 5.87736 474.523 74.9419 -49.9049 -136.8 512.994 -133.123 110.774 PRESSAVG: 41701000 7.05145 4.85683 70.8583 4.85683 -0.781187 20.8791 70.8583 20.8791 -18.3336 GPRESSAVG: 41701000 6.76836 4.79656 71.0546 4.01831 -3.04108 22.3385 70.9761 21.0007 -17.2604 TIMING: 41701000 CPU: 27941.1, 0.00919863/step Wall: 27941.1, 0.00919863/step, 21.2054 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41701000 1881.8277 10444.4264 6820.3958 101.5739 -81544.1001 709.2645 0.0000 0.0000 24407.3120 -37179.2997 310.1713 -61586.6117 -36995.6173 311.1355 -50.2362 -29.1696 350959.0706 -4.0211 -4.5110 PRESSURE: 41701500 494.266 -28.7587 257.499 -28.7587 150.489 356.738 257.499 356.738 390.412 GPRESSURE: 41701500 634.977 -32.1434 343.541 -106.844 144.378 462.163 286.924 286.672 281.611 PRESSAVG: 41701500 16.4718 3.44532 -6.44535 3.44532 -61.2097 -33.0574 -6.44535 -33.0574 -1.17372 GPRESSAVG: 41701500 14.8795 5.53755 -5.94766 4.34023 -60.227 -35.1086 -6.74488 -32.8235 -1.28468 TIMING: 41701500 CPU: 27945.7, 0.00929034/step Wall: 27945.7, 0.00929034/step, 21.4155 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41701500 1912.7064 10364.7573 6863.9121 91.3928 -81290.4621 569.9648 0.0000 0.0000 24307.7771 -37179.9516 308.9064 -61487.7287 -37003.2311 310.2680 345.0555 353.6555 351072.8098 -15.3039 -15.5440 LDB: ============= START OF LOAD BALANCING ============== 27950 LDB: ============== END OF LOAD BALANCING =============== 27950 LDB: =============== DONE WITH MIGRATION ================ 27950 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27950.4 LDB: Largest compute 1184 load 0.041675 is 12.7% of average load 0.328249 LDB: Average compute 0.011212 is 3.4% of average load 0.328249 LDB: TIME 27950.4 LOAD: AVG 0.328249 MAX 0.35033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27950.4 LOAD: AVG 0.328249 MAX 0.35033 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27950.4 LOAD: AVG 0.328249 MAX 0.345818 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27950.4 LDB: =============== DONE WITH MIGRATION ================ 27950.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41702000 263.307 163.081 -55.5014 163.081 136.05 337.648 -55.5014 337.648 243.196 GPRESSURE: 41702000 265.256 8.42788 -136.561 304.337 78.0764 232.245 -136.013 399.819 397.064 PRESSAVG: 41702000 -2.02686 -29.238 -19.7062 -29.238 -14.0666 4.01163 -19.7062 4.01163 7.05628 GPRESSAVG: 41702000 -2.43984 -28.4191 -18.9144 -29.0063 -13.7463 5.40669 -22.2141 5.43998 8.29447 TIMING: 41702000 CPU: 27950.4, 0.00927717/step Wall: 27950.4, 0.00927717/step, 21.3839 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41702000 1908.8133 10414.4328 6817.0067 97.6549 -81732.5916 935.1920 0.0000 0.0000 24466.0004 -37093.4916 310.9171 -61559.4919 -36917.4756 309.5005 214.1844 246.7987 350710.6024 -3.0124 -2.6306 PRESSURE: 41702500 -296.987 115.261 -307.906 115.261 9.20311 -138.314 -307.906 -138.314 405.848 GPRESSURE: 41702500 -230.95 -63.4975 -150.265 -5.16824 73.4143 -181.191 -351.087 -105.324 303.796 PRESSAVG: 41702500 -79.2876 -43.9869 -8.09685 -43.9869 47.8364 48.1996 -8.09685 48.1996 -3.65728 GPRESSAVG: 41702500 -79.7188 -43.3199 -8.60994 -43.0093 47.2191 49.6893 -8.41086 48.0797 -5.50043 TIMING: 41702500 CPU: 27955, 0.00923787/step Wall: 27955, 0.00923787/step, 21.292 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41702500 1903.1499 10424.1719 6838.0728 94.6509 -81346.5443 408.1464 0.0000 0.0000 24260.1797 -37418.1727 308.3015 -61678.3524 -37245.5018 309.3345 39.3547 48.7535 350058.2265 -11.7028 -12.6667 PRESSURE: 41703000 8.83348 -65.6467 -292.15 -65.6467 516.466 46.9449 -292.15 46.9449 476.991 GPRESSURE: 41703000 75.9649 -57.8754 -247.974 -133.308 581.37 72.4603 -323.195 -43.8878 398.21 PRESSAVG: 41703000 -47.4314 -52.7145 12.2715 -52.7145 70.0479 13.3208 12.2715 13.3208 2.99899 GPRESSAVG: 41703000 -47.4747 -54.1407 10.3733 -53.4083 68.0429 15.0202 12.5867 13.5831 3.45406 TIMING: 41703000 CPU: 27959.6, 0.00926956/step Wall: 27959.6, 0.00926956/step, 21.3638 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41703000 1922.6490 10423.4740 6861.2982 94.7461 -81944.1655 967.9025 0.0000 0.0000 24370.8120 -37303.2836 309.7074 -61674.0956 -37130.3501 309.2262 334.0968 351.8480 349520.9566 8.5385 8.0074 LDB: ============= START OF LOAD BALANCING ============== 27964.8 LDB: ============== END OF LOAD BALANCING =============== 27964.8 LDB: =============== DONE WITH MIGRATION ================ 27964.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27965.2 LDB: Largest compute 1184 load 0.044311 is 13.5% of average load 0.328949 LDB: Average compute 0.011246 is 3.4% of average load 0.328949 LDB: TIME 27965.2 LOAD: AVG 0.328949 MAX 0.352725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27965.2 LOAD: AVG 0.328949 MAX 0.352725 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27965.2 LOAD: AVG 0.328949 MAX 0.346228 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27965.2 LDB: =============== DONE WITH MIGRATION ================ 27965.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41703500 -160.318 46.29 373.176 46.29 -291.631 52.1601 373.176 52.1601 -756.834 GPRESSURE: 41703500 -216.068 -46.1979 372.114 -4.26654 -26.8381 49.4699 387.599 273.912 -829.045 PRESSAVG: 41703500 -42.8796 -71.0504 34.7765 -71.0504 11.225 -0.13587 34.7765 -0.13587 -48.2895 GPRESSAVG: 41703500 -42.6679 -72.438 33.7775 -69.6687 12.5615 -0.156073 35.4505 -0.70954 -50.0513 TIMING: 41703500 CPU: 27964.2, 0.00922819/step Wall: 27964.2, 0.00922819/step, 21.2671 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41703500 1920.9601 10507.8354 6802.3148 86.7622 -81255.1706 314.0100 0.0000 0.0000 24387.6775 -37235.6106 309.9218 -61623.2881 -37060.1305 310.2936 -402.9278 -357.3171 350987.5740 -26.6480 -26.7192 PRESSURE: 41704000 -569.604 -95.9009 204.501 -95.9009 -243.864 283.088 204.501 283.088 -50.0572 GPRESSURE: 41704000 -448.736 17.7993 272.136 -94.6247 -290.942 352.989 156.581 194.207 -81.1578 PRESSAVG: 41704000 -11.864 8.41254 39.0643 8.41254 31.352 53.1644 39.0643 53.1644 -6.4528 GPRESSAVG: 41704000 -13.3605 7.62434 37.5995 6.67632 31.2279 55.2825 38.6444 51.7165 -5.65946 TIMING: 41704000 CPU: 27968.8, 0.00923483/step Wall: 27968.8, 0.00923483/step, 21.2812 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41704000 1924.9043 10621.9466 6845.8703 90.6529 -81482.3738 501.4653 0.0000 0.0000 24311.8300 -37185.7044 308.9579 -61497.5344 -37002.1699 310.1719 -287.8419 -273.6122 350877.9827 4.3451 4.0693 PRESSURE: 41704500 -487.688 -131.964 165.1 -131.964 43.3446 338.86 165.1 338.86 -64.3275 GPRESSURE: 41704500 -482.138 -292.416 232.523 -31.1631 55.0769 507.482 29.3772 399.419 -7.96511 PRESSAVG: 41704500 3.50921 21.9638 60.4603 21.9638 24.6314 54.7711 60.4603 54.7711 20.0087 GPRESSAVG: 41704500 4.12915 21.5689 61.4193 21.1191 24.4004 53.7715 60.2378 54.826 20.3262 TIMING: 41704500 CPU: 27973.5, 0.00926621/step Wall: 27973.5, 0.00926621/step, 21.3522 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41704500 1915.1692 10361.0275 6860.3410 82.7148 -81540.7067 649.8693 0.0000 0.0000 24490.7630 -37180.8220 311.2318 -61671.5850 -37003.5946 310.3572 -169.5569 -145.0087 350894.0785 16.0498 16.2852 LDB: ============= START OF LOAD BALANCING ============== 27979.6 LDB: ============== END OF LOAD BALANCING =============== 27979.6 LDB: =============== DONE WITH MIGRATION ================ 27979.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27980 LDB: Largest compute 1338 load 0.041813 is 12.7% of average load 0.328974 LDB: Average compute 0.011229 is 3.4% of average load 0.328974 LDB: TIME 27980 LOAD: AVG 0.328974 MAX 0.362568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27980 LOAD: AVG 0.328974 MAX 0.362568 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27980 LOAD: AVG 0.328974 MAX 0.346185 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27980 LDB: =============== DONE WITH MIGRATION ================ 27980 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41705000 WRITING COORDINATES TO RESTART FILE AT STEP 41705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41705000 -837.228 -121.451 -118.496 -121.451 70.6477 96.7573 -118.496 96.7573 92.0316 GPRESSURE: 41705000 -774.976 129.139 -70.5629 -240.93 161.131 213.868 -105.283 -90.6087 96.3475 PRESSAVG: 41705000 27.8612 -23.3434 62.0838 -23.3434 -7.21421 -51.0202 62.0838 -51.0202 -22.3966 GPRESSAVG: 41705000 29.7954 -23.7661 60.9985 -23.9722 -6.23244 -50.4863 64.0255 -52.2007 -22.1733 TIMING: 41705000 CPU: 27978.1, 0.00928798/step Wall: 27978.1, 0.00928798/step, 21.4011 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41705000 1913.9178 10319.0723 6892.4455 89.4444 -81555.6922 656.6634 0.0000 0.0000 24321.6085 -37362.5402 309.0822 -61684.1487 -37189.7079 308.8684 -224.8497 -172.4993 350587.7531 -0.5832 0.4632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41705000 PRESSURE: 41705500 331.557 69.9074 85.9782 69.9074 605.419 234.894 85.9782 234.894 -185.505 GPRESSURE: 41705500 252.424 147.368 128.7 -27.7074 523.624 164.481 0.947398 295.203 -8.29876 PRESSAVG: 41705500 -13.4814 -3.01612 -2.96546 -3.01612 111.648 -36.2581 -2.96546 -36.2581 -16.8793 GPRESSAVG: 41705500 -13.8179 -4.72114 -2.01969 -2.55401 111.68 -38.7585 -4.20616 -37.5515 -16.8512 TIMING: 41705500 CPU: 27982.7, 0.00925816/step Wall: 27982.7, 0.00925816/step, 21.3311 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41705500 1897.1323 10492.7348 6891.1603 86.6940 -81335.2094 632.3289 0.0000 0.0000 24475.6987 -36859.4605 311.0404 -61335.1592 -36672.9408 309.7347 250.4902 255.9164 350931.2278 27.0957 27.0035 PRESSURE: 41706000 -239.286 -57.025 137.291 -57.025 -37.658 -25.0577 137.291 -25.0577 149.488 GPRESSURE: 41706000 -126.958 5.77898 215.194 101.636 4.44932 -112.72 -2.02722 -21.4472 51.1314 PRESSAVG: 41706000 -71.7174 74.9135 11.7267 74.9135 93.9624 -3.34906 11.7267 -3.34906 20.5201 GPRESSAVG: 41706000 -73.4465 74.4639 11.929 73.9634 92.9907 -2.53985 11.7555 -4.08255 20.8996 TIMING: 41706000 CPU: 27987.4, 0.00928803/step Wall: 27987.4, 0.00928803/step, 21.3986 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41706000 1965.7206 10537.0908 6837.4153 88.8073 -81643.5032 854.3827 0.0000 0.0000 24454.8101 -36905.2765 310.7749 -61360.0865 -36725.9434 311.6665 -42.4853 -23.7925 349560.5814 14.2550 13.4813 PRESSURE: 41706500 236.811 124.694 -28.5185 124.694 354.222 425.343 -28.5185 425.343 -228.756 GPRESSURE: 41706500 333.064 176.876 -146.887 73.3899 331.431 196.209 -132.762 156.835 -285.805 PRESSAVG: 41706500 -80.1893 -31.8981 29.6333 -31.8981 138.615 15.5307 29.6333 15.5307 -9.27645 GPRESSAVG: 41706500 -80.6935 -33.8392 31.3578 -29.093 136.858 15.5125 27.212 15.5569 -9.63424 TIMING: 41706500 CPU: 27992, 0.00925958/step Wall: 27992, 0.00925958/step, 21.3318 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41706500 1908.3543 10433.4860 6831.5196 92.0540 -81547.9961 705.4900 0.0000 0.0000 24353.9673 -37223.1248 309.4934 -61577.0921 -37048.1202 309.5955 120.7593 126.2300 349039.7147 16.3832 15.5100 LDB: ============= START OF LOAD BALANCING ============== 27994.5 LDB: ============== END OF LOAD BALANCING =============== 27994.5 LDB: =============== DONE WITH MIGRATION ================ 27994.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27994.9 LDB: Largest compute 3084 load 0.042052 is 12.8% of average load 0.329505 LDB: Average compute 0.011250 is 3.4% of average load 0.329505 LDB: TIME 27994.9 LOAD: AVG 0.329505 MAX 0.357914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 27994.9 LOAD: AVG 0.329505 MAX 0.357914 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 27994.9 LOAD: AVG 0.329505 MAX 0.347054 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 27994.9 LDB: =============== DONE WITH MIGRATION ================ 27994.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41707000 147.185 -374.414 108.296 -374.414 192.599 -167.307 108.296 -167.307 85.8343 GPRESSURE: 41707000 213.598 -256.038 250.764 -286.853 218.771 -77.2706 54.798 -167.372 19.333 PRESSAVG: 41707000 -44.5607 -52.4884 89.0143 -52.4884 17.4264 -9.17339 89.0143 -9.17339 17.432 GPRESSAVG: 41707000 -45.2115 -52.2298 88.7776 -54.6785 18.0452 -8.77102 90.9861 -9.25993 16.3918 TIMING: 41707000 CPU: 27996.7, 0.00927763/step Wall: 27996.7, 0.00927763/step, 21.3721 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41707000 1887.5979 10477.7664 6828.5022 86.4768 -81322.9813 604.3143 0.0000 0.0000 24709.6456 -36728.6781 314.0134 -61438.3237 -36545.3123 310.5599 141.8728 150.5673 351663.0841 -3.2341 -3.5915 PRESSURE: 41707500 271.585 175.374 -371.715 175.374 117.184 -260.464 -371.715 -260.464 -174.503 GPRESSURE: 41707500 253.428 288.897 -286.618 275.745 224.775 -100.922 -292.142 -64.8144 -221.586 PRESSAVG: 41707500 6.16531 -22.8145 1.88244 -22.8145 50.1788 40.283 1.88244 40.283 -1.09643 GPRESSAVG: 41707500 4.58691 -22.615 1.77302 -23.9984 50.1641 40.3329 3.22699 39.3397 -1.06563 TIMING: 41707500 CPU: 28001.3, 0.00922372/step Wall: 28001.3, 0.00922372/step, 21.2466 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41707500 1930.1979 10449.7890 6804.3106 96.5891 -81570.9342 792.9972 0.0000 0.0000 24406.0224 -37091.0281 310.1549 -61497.0505 -36907.0089 311.2071 71.4222 85.5392 350775.5149 18.4159 17.8951 PRESSURE: 41708000 -114.648 161.485 -116.355 161.485 -155.145 -21.6224 -116.355 -21.6224 -17.2111 GPRESSURE: 41708000 20.2899 248.721 53.8887 172.971 -281.145 -50.5457 5.56137 -61.3037 -18.1975 PRESSAVG: 41708000 -0.359067 -2.59187 -0.777732 -2.59187 75.3419 30.2765 -0.777731 30.2765 -8.08647 GPRESSAVG: 41708000 0.150167 -3.6091 -0.911626 -0.474255 77.5734 28.7774 -0.305762 31.3395 -8.5864 TIMING: 41708000 CPU: 28005.9, 0.0092998/step Wall: 28005.9, 0.0092998/step, 21.4205 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41708000 1909.8661 10391.4910 6843.2947 93.8079 -81509.0878 711.5653 0.0000 0.0000 24401.6129 -37157.4498 310.0989 -61559.0627 -36976.5085 310.1783 -95.6680 -93.0176 350170.3306 22.2988 23.0457 LDB: ============= START OF LOAD BALANCING ============== 28009.3 LDB: ============== END OF LOAD BALANCING =============== 28009.3 LDB: =============== DONE WITH MIGRATION ================ 28009.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28009.7 LDB: Largest compute 1184 load 0.042076 is 12.7% of average load 0.330113 LDB: Average compute 0.011272 is 3.4% of average load 0.330113 LDB: TIME 28009.7 LOAD: AVG 0.330113 MAX 0.354854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28009.7 LOAD: AVG 0.330113 MAX 0.354854 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28009.7 LOAD: AVG 0.330113 MAX 0.347949 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28009.7 LDB: =============== DONE WITH MIGRATION ================ 28009.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41708500 240.215 136.072 -104.458 136.072 -61.5085 -219.065 -104.458 -219.065 395.132 GPRESSURE: 41708500 209.507 247.096 -152.682 261.252 -150.869 -67.7863 -44.2708 -254.072 478.43 PRESSAVG: 41708500 -44.7361 -2.84969 -36.5216 -2.84969 46.5759 7.30498 -36.5216 7.30498 9.38667 GPRESSAVG: 41708500 -45.8683 -2.77547 -38.286 -3.86773 46.757 8.09109 -38.4099 7.7642 9.18381 TIMING: 41708500 CPU: 28010.6, 0.00929781/step Wall: 28010.6, 0.00929781/step, 21.4147 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41708500 1889.8625 10460.5541 6871.4085 97.9960 -81160.6067 527.0870 0.0000 0.0000 24320.3767 -36993.3219 309.0665 -61313.6987 -36816.8012 310.7284 191.2795 179.0229 350475.0299 3.7422 3.3575 PRESSURE: 41709000 -537.794 -51.6466 -394.426 -51.6466 181.54 -341.353 -394.426 -341.353 225.941 GPRESSURE: 41709000 -482.426 -31.8088 -257.703 -138.54 233.984 -415.468 -275.169 -397.415 171.657 PRESSAVG: 41709000 -33.3968 -1.96216 -74.4579 -1.96216 -43.8666 -15.2215 -74.4579 -15.2215 11.5878 GPRESSAVG: 41709000 -32.3642 -1.31244 -75.1865 -2.7056 -44.1705 -16.9001 -72.8566 -16.7222 12.1797 TIMING: 41709000 CPU: 28015.2, 0.0092559/step Wall: 28015.2, 0.0092559/step, 21.3169 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41709000 1871.1384 10433.0436 6861.5378 79.2511 -81280.6885 479.6381 0.0000 0.0000 24355.5509 -37200.5286 309.5135 -61556.0795 -37026.7799 309.4017 -43.4379 -25.5949 350008.7611 -21.8918 -21.4517 PRESSURE: 41709500 855.13 222.37 140.852 222.37 390.642 32.919 140.852 32.919 137.149 GPRESSURE: 41709500 943.866 299.136 156.601 206.39 355.692 62.1584 81.1327 116.043 120.245 PRESSAVG: 41709500 -11.4065 -2.1005 23.0804 -2.1005 43.0598 30.5963 23.0804 30.5963 14.2464 GPRESSAVG: 41709500 -11.5472 -1.41333 22.6608 -1.22071 43.9949 30.8522 22.5737 31.7473 12.694 TIMING: 41709500 CPU: 28019.8, 0.00927769/step Wall: 28019.8, 0.00927769/step, 21.3657 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41709500 1905.2818 10347.0319 6813.6606 99.5351 -81326.6286 540.1064 0.0000 0.0000 24687.6036 -36933.4093 313.7333 -61621.0129 -36751.7003 309.9869 460.9738 473.2673 349044.0408 15.2999 15.0472 LDB: ============= START OF LOAD BALANCING ============== 28024.1 LDB: ============== END OF LOAD BALANCING =============== 28024.1 LDB: =============== DONE WITH MIGRATION ================ 28024.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28024.5 LDB: Largest compute 1338 load 0.040746 is 12.4% of average load 0.329305 LDB: Average compute 0.011250 is 3.4% of average load 0.329305 LDB: TIME 28024.5 LOAD: AVG 0.329305 MAX 0.352391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28024.5 LOAD: AVG 0.329305 MAX 0.352391 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28024.5 LOAD: AVG 0.329305 MAX 0.346683 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28024.5 LDB: =============== DONE WITH MIGRATION ================ 28024.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41710000 WRITING COORDINATES TO RESTART FILE AT STEP 41710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41710000 -26.7089 100.08 -69.4181 100.08 -496.957 -316.48 -69.4181 -316.48 -263.51 GPRESSURE: 41710000 -50.1177 -28.1646 -40.6365 86.0387 -329.489 -497.535 -74.8226 -196.965 -378.399 PRESSAVG: 41710000 -10.0016 -7.18527 38.9191 -7.18527 -28.9592 17.7012 38.9191 17.7012 4.91673 GPRESSAVG: 41710000 -10.8685 -9.07601 36.9357 -5.67806 -29.6153 15.7582 39.2551 19.8491 4.50417 TIMING: 41710000 CPU: 28024.5, 0.00932099/step Wall: 28024.5, 0.00932099/step, 21.4642 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41710000 1943.4947 10562.3145 6787.7274 84.1686 -81343.8569 476.7745 0.0000 0.0000 24426.8412 -37062.5358 310.4195 -61489.3771 -36886.7457 310.9685 -262.3920 -252.6687 350088.7170 -11.3480 -11.9932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41710000 PRESSURE: 41710500 -249.192 84.0628 284.961 84.0628 -161.862 -135.47 284.961 -135.47 -435.392 GPRESSURE: 41710500 -232.635 24.6902 216.481 207.084 6.11499 -179.885 263.835 -25.1988 -463.262 PRESSAVG: 41710500 13.7032 -2.3596 -28.3644 -2.3596 -21.5803 -17.2185 -28.3644 -17.2185 -13.4579 GPRESSAVG: 41710500 14.2845 -2.56278 -29.4741 -1.98841 -22.8722 -16.3191 -28.4457 -17.7862 -12.9698 TIMING: 41710500 CPU: 28029.1, 0.00925427/step Wall: 28029.1, 0.00925427/step, 21.3093 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41710500 1964.5574 10405.4434 6882.0330 79.2923 -81445.7529 568.7270 0.0000 0.0000 24328.3024 -37217.3974 309.1672 -61545.6998 -37046.9970 309.7236 -282.1490 -229.9275 350545.7478 -7.1116 -7.1858 PRESSURE: 41711000 -737.936 -53.8576 238.29 -53.8576 118.419 9.49947 238.29 9.49947 91.9285 GPRESSURE: 41711000 -684.988 -6.93402 203.543 -154.603 13.3514 27.678 -2.10623 -128.44 174.88 PRESSAVG: 41711000 -60.0736 -88.0588 64.1668 -88.0588 2.3338 -27.0417 64.1668 -27.0417 5.15965 GPRESSAVG: 41711000 -59.2335 -87.8468 66.1561 -87.107 3.40473 -26.8251 64.033 -27.3845 5.33293 TIMING: 41711000 CPU: 28033.8, 0.00928754/step Wall: 28033.8, 0.00928753/step, 21.3845 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41711000 1963.0313 10464.3156 6881.6039 98.7650 -81674.8157 866.2245 0.0000 0.0000 24172.5525 -37228.3229 307.1879 -61400.8754 -37060.3221 309.8364 -175.8630 -165.5853 352181.9977 -17.5267 -16.8319 LDB: ============= START OF LOAD BALANCING ============== 28039 LDB: ============== END OF LOAD BALANCING =============== 28039 LDB: =============== DONE WITH MIGRATION ================ 28039 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28039.4 LDB: Largest compute 3083 load 0.041915 is 12.8% of average load 0.328222 LDB: Average compute 0.011245 is 3.4% of average load 0.328222 LDB: TIME 28039.4 LOAD: AVG 0.328222 MAX 0.361084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28039.4 LOAD: AVG 0.328222 MAX 0.361084 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28039.4 LOAD: AVG 0.328222 MAX 0.345591 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28039.4 LDB: =============== DONE WITH MIGRATION ================ 28039.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41711500 41.8158 -349.103 -202.684 -349.103 -12.757 1.98731 -202.684 1.98731 -58.3119 GPRESSURE: 41711500 30.9079 -449.48 -290.774 -207.685 11.9622 65.7794 -159.017 -7.69147 53.0733 PRESSAVG: 41711500 23.7134 -16.0349 -5.83166 -16.0349 -14.2169 -7.22062 -5.83166 -7.22062 -8.22847 GPRESSAVG: 41711500 21.3717 -13.7974 -6.32338 -15.9413 -12.4023 -8.82735 -4.07537 -5.80505 -7.71324 TIMING: 41711500 CPU: 28038.4, 0.00927902/step Wall: 28038.4, 0.00927902/step, 21.3636 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41711500 1903.1458 10440.9412 6858.4623 86.0373 -81478.5645 696.3508 0.0000 0.0000 24399.9086 -37093.7185 310.0772 -61493.6270 -36915.3381 310.0531 -9.7510 31.9811 351957.6777 0.4227 0.4187 PRESSURE: 41712000 -103.08 -431.891 -46.4709 -431.891 -398.323 -192.628 -46.4709 -192.628 7.18262 GPRESSURE: 41712000 -83.6667 -378.123 -83.991 -253.909 -438.692 -245.79 -15.6145 -126.938 70.2092 PRESSAVG: 41712000 23.5357 -30.2674 -35.3433 -30.2674 56.2451 -14.281 -35.3433 -14.281 6.79472 GPRESSAVG: 41712000 24.9215 -30.3453 -34.9726 -29.4754 54.9842 -12.6288 -35.1155 -15.6209 6.52758 TIMING: 41712000 CPU: 28043.1, 0.00930521/step Wall: 28043.1, 0.00930521/step, 21.4227 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41712000 1861.9215 10429.9595 6833.0584 82.2163 -81153.5651 528.8035 0.0000 0.0000 24275.6678 -37141.9381 308.4983 -61417.6059 -36960.6080 310.1856 -164.7401 -150.7165 352329.5921 28.8585 28.8111 PRESSURE: 41712500 -73.5789 -58.9953 210.391 -58.9953 -192.708 89.9988 210.391 89.9988 137.481 GPRESSURE: 41712500 -98.1327 -61.9244 328.255 11.9158 -139.391 86.5576 277.098 -109.127 201.969 PRESSAVG: 41712500 -29.0326 -10.7068 16.3865 -10.7068 30.055 36.2438 16.3865 36.2438 -6.26189 GPRESSAVG: 41712500 -29.2522 -10.7035 17.5265 -11.4498 30.3159 33.3233 17.5963 36.0012 -6.59597 TIMING: 41712500 CPU: 28047.7, 0.00931415/step Wall: 28047.7, 0.00931415/step, 21.442 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41712500 1930.7070 10362.5767 6889.0102 84.7773 -81734.5641 887.9618 0.0000 0.0000 24538.6560 -37040.8752 311.8404 -61579.5311 -36861.8391 308.4573 -42.9352 -11.8518 351138.2229 -1.7465 -1.8441 LDB: ============= START OF LOAD BALANCING ============== 28053.9 LDB: ============== END OF LOAD BALANCING =============== 28053.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28053.9 LDB: ============= START OF LOAD BALANCING ============== 28054.3 LDB: Largest compute 454 load 0.043374 is 13.3% of average load 0.326537 LDB: Average compute 0.011183 is 3.4% of average load 0.326537 LDB: TIME 28054.3 LOAD: AVG 0.326537 MAX 0.351731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28054.3 LOAD: AVG 0.326537 MAX 0.351731 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28054.3 LOAD: AVG 0.326537 MAX 0.343951 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28054.3 LDB: =============== DONE WITH MIGRATION ================ 28054.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41713000 534.81 -242.319 -110.717 -242.319 278.7 -52.2515 -110.717 -52.2515 181.394 GPRESSURE: 41713000 665.759 -88.2327 -40.5641 -171.855 153.837 -20.7256 43.9971 157.541 210.297 PRESSAVG: 41713000 60.7321 -58.0346 27.483 -58.0346 -83.1536 -0.204712 27.483 -0.204712 18.5625 GPRESSAVG: 41713000 58.814 -55.823 28.5372 -58.4065 -82.9678 1.44244 25.9381 0.658713 16.8306 TIMING: 41713000 CPU: 28052.4, 0.00931646/step Wall: 28052.4, 0.00931646/step, 21.446 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41713000 1873.4754 10374.1430 6868.2412 96.9299 -81588.1189 872.6578 0.0000 0.0000 24608.3087 -36894.3628 312.7256 -61502.6716 -36727.1188 310.6345 331.6347 343.2977 351905.5544 -1.2864 -2.4411 PRESSURE: 41713500 -204.728 132.611 -119.931 132.611 -212.183 -188.068 -119.931 -188.068 -376.624 GPRESSURE: 41713500 -31.1771 52.7869 -38.8589 297.591 -294.913 -269.9 -79.7985 -247.463 -448.972 PRESSAVG: 41713500 15.9989 -66.9052 27.9364 -66.9052 14.615 -79.8958 27.9364 -79.8958 1.00222 GPRESSAVG: 41713500 15.1723 -65.4234 27.9821 -68.735 14.7741 -79.4663 26.6214 -79.8652 2.34929 TIMING: 41713500 CPU: 28057, 0.00921739/step Wall: 28057, 0.00921739/step, 21.2166 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41713500 1951.7814 10489.9041 6804.5299 77.8938 -81413.1912 614.2425 0.0000 0.0000 24748.6180 -36726.2216 314.5087 -61474.8396 -36553.4365 311.9434 -264.5113 -258.3541 352794.1352 10.5387 10.7652 PRESSURE: 41714000 -77.1994 -316.243 297.977 -316.243 -102.061 262.497 297.977 262.497 -128.405 GPRESSURE: 41714000 -209.026 -209.789 131.285 -215.805 57.195 264.847 155.689 318.689 -2.54809 PRESSAVG: 41714000 -12.3245 0.833087 14.4139 0.833087 4.30279 -3.87905 14.4139 -3.87905 11.0843 GPRESSAVG: 41714000 -12.7854 1.61816 12.4947 1.30013 3.67865 -4.63441 14.8873 -4.4972 11.8635 TIMING: 41714000 CPU: 28061.6, 0.00919532/step Wall: 28061.6, 0.00919533/step, 21.1646 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41714000 1896.6218 10416.4518 6898.2890 110.7134 -81425.4886 835.3934 0.0000 0.0000 24336.0734 -36931.9457 309.2660 -61268.0192 -36748.2045 311.7907 -102.5550 -51.4596 352871.2564 1.0209 0.9189 PRESSURE: 41714500 739.294 -10.8036 194.818 -10.8036 -32.5974 153.39 194.818 153.39 -156.564 GPRESSURE: 41714500 796.499 -116.325 217.462 -31.191 70.4577 -3.85492 115.391 119.558 -290.912 PRESSAVG: 41714500 8.79481 -16.7716 -42.0282 -16.7716 -33.4416 51.0223 -42.0282 51.0223 -21.5896 GPRESSAVG: 41714500 8.57251 -19.1507 -40.1442 -17.6015 -34.0564 52.453 -41.5274 50.2343 -20.4018 TIMING: 41714500 CPU: 28066.2, 0.0092749/step Wall: 28066.2, 0.0092749/step, 21.3464 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41714500 1952.9755 10415.7372 6942.8009 96.7163 -81767.4174 929.0191 0.0000 0.0000 24447.6291 -36982.5393 310.6837 -61430.1684 -36806.1639 310.7057 183.3774 192.0149 350399.7672 -15.4121 -15.2952 LDB: ============= START OF LOAD BALANCING ============== 28068.7 LDB: ============== END OF LOAD BALANCING =============== 28068.7 LDB: =============== DONE WITH MIGRATION ================ 28068.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28069.1 LDB: Largest compute 3083 load 0.040567 is 12.4% of average load 0.328477 LDB: Average compute 0.011222 is 3.4% of average load 0.328477 LDB: TIME 28069.1 LOAD: AVG 0.328477 MAX 0.361932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28069.1 LOAD: AVG 0.328477 MAX 0.361932 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28069.1 LOAD: AVG 0.328477 MAX 0.34612 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28069.1 LDB: =============== DONE WITH MIGRATION ================ 28069.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41715000 WRITING COORDINATES TO RESTART FILE AT STEP 41715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41715000 86.5577 -86.4444 -57.7018 -86.4444 132.06 56.6819 -57.7018 56.6819 253.222 GPRESSURE: 41715000 145.586 -221.295 -14.5343 125.694 245.257 33.0854 41.2183 -92.0639 188.376 PRESSAVG: 41715000 -15.29 -5.03793 26.0321 -5.03793 44.9485 41.1162 26.0321 41.1162 3.61156 GPRESSAVG: 41715000 -15.5369 -4.70884 25.6389 -3.96009 47.0711 39.4751 28.0816 41.4258 2.86849 TIMING: 41715000 CPU: 28070.9, 0.00932474/step Wall: 28070.9, 0.00932474/step, 21.4598 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41715000 1938.0747 10391.6849 6858.7762 95.2483 -81506.4541 695.8508 0.0000 0.0000 24509.7432 -37017.0759 311.4730 -61526.8191 -36854.9524 310.5010 157.2800 193.0726 351089.8577 11.0900 11.4675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41715000 PRESSURE: 41715500 -215.993 -40.3949 -358.023 -40.3949 -278.469 233.571 -358.023 233.571 -222.969 GPRESSURE: 41715500 -171.146 92.657 -314.484 125.263 -284.322 55.0547 -184.229 323.095 -131.128 PRESSAVG: 41715500 -49.2605 10.67 -3.07651 10.67 -4.37522 -0.0813341 -3.07651 -0.0813341 -23.97 GPRESSAVG: 41715500 -47.5719 8.19087 -2.07915 10.4145 -4.44099 -0.870075 -2.58018 -0.645228 -25.5664 TIMING: 41715500 CPU: 28075.5, 0.00927469/step Wall: 28075.5, 0.00927469/step, 21.3434 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41715500 1959.5641 10356.7483 6851.3134 103.4504 -81213.8666 501.3839 0.0000 0.0000 24190.3221 -37251.0844 307.4138 -61441.4065 -37076.4476 310.5932 -239.1436 -195.5321 351855.6391 -25.8686 -25.8598 PRESSURE: 41716000 68.0019 16.1208 94.9063 16.1208 -204.239 71.2644 94.9063 71.2644 170.331 GPRESSURE: 41716000 77.7039 121.376 170.336 184.72 -343.916 115.708 219.807 177.131 350.736 PRESSAVG: 41716000 22.5609 58.9553 23.0904 58.9553 -45.2789 -6.88814 23.0904 -6.88814 -0.0213828 GPRESSAVG: 41716000 21.2627 58.0672 23.7894 61.2256 -45.9412 -4.16094 25.4646 -8.09012 0.468613 TIMING: 41716000 CPU: 28080.1, 0.00925947/step Wall: 28080.1, 0.00925947/step, 21.3071 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41716000 1891.3248 10504.2792 6831.6290 98.3220 -81282.3437 735.2482 0.0000 0.0000 24287.3631 -36934.1773 308.6470 -61221.5404 -36761.3530 309.9482 11.3648 28.1746 351970.6302 -7.5798 -8.0700 LDB: ============= START OF LOAD BALANCING ============== 28083.5 LDB: ============== END OF LOAD BALANCING =============== 28083.5 LDB: =============== DONE WITH MIGRATION ================ 28083.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28083.9 LDB: Largest compute 854 load 0.040954 is 12.4% of average load 0.329849 LDB: Average compute 0.011209 is 3.4% of average load 0.329849 LDB: TIME 28083.9 LOAD: AVG 0.329849 MAX 0.355446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28083.9 LOAD: AVG 0.329849 MAX 0.355446 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28083.9 LOAD: AVG 0.329849 MAX 0.34778 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28083.9 LDB: =============== DONE WITH MIGRATION ================ 28083.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41716500 505.707 142.52 24.445 142.52 -260.177 299.804 24.445 299.804 -192.255 GPRESSURE: 41716500 426.206 48.2563 116.916 -4.14036 -182.206 231.986 -94.8649 162.594 -163.056 PRESSAVG: 41716500 -61.8757 32.903 -32.5836 32.903 42.0115 13.3116 -32.5836 13.3116 6.97984 GPRESSAVG: 41716500 -61.1236 33.7741 -33.5858 32.438 43.06 12.1049 -34.3525 14.275 5.5851 TIMING: 41716500 CPU: 28084.8, 0.00926725/step Wall: 28084.8, 0.00926725/step, 21.3237 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41716500 1910.0086 10405.6329 6865.4269 95.4918 -81613.4002 779.2560 0.0000 0.0000 24427.2440 -37130.3400 310.4246 -61557.5840 -36956.6773 310.1644 17.7583 26.9814 351742.4885 -4.2948 -4.1595 PRESSURE: 41717000 558.945 254.718 -96.7433 254.718 -10.152 -208.867 -96.7433 -208.867 51.9959 GPRESSURE: 41717000 478.386 265.341 29.445 241.897 172.111 -337.822 -156.711 -182.416 1.20372 PRESSAVG: 41717000 37.3009 13.2131 50.2054 13.2131 20.1903 32.7185 50.2054 32.7185 -5.93938 GPRESSAVG: 41717000 37.6617 13.2514 51.1513 14.2967 20.7514 33.479 51.5974 33.0175 -4.94377 TIMING: 41717000 CPU: 28089.4, 0.00923773/step Wall: 28089.4, 0.00923773/step, 21.2545 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41717000 1936.1249 10317.3436 6885.2697 89.2633 -81551.4026 800.5678 0.0000 0.0000 24534.3740 -36988.4592 311.7860 -61522.8333 -36795.1097 310.9592 200.2629 217.2338 350559.0235 17.1839 17.8231 PRESSURE: 41717500 419.063 149.092 70.3483 149.092 -532.801 -201.555 70.3483 -201.555 -55.3177 GPRESSURE: 41717500 338.139 217.392 35.0835 309.409 -588.838 -168.954 -39.4229 -38.8827 70.967 PRESSAVG: 41717500 37.4676 42.5524 -26.5214 42.5524 -83.603 -15.5987 -26.5214 -15.5987 -3.77651 GPRESSAVG: 41717500 37.1801 43.5516 -26.3142 40.085 -83.6326 -17.2056 -28.2128 -13.7572 -3.44671 TIMING: 41717500 CPU: 28094, 0.00928117/step Wall: 28094, 0.00928117/step, 21.3531 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41717500 1930.6772 10382.3178 6905.4700 77.8735 -81679.2909 861.7779 0.0000 0.0000 24420.3300 -37100.8446 310.3367 -61521.1745 -36918.4325 310.7335 -56.3521 -59.9108 349773.6122 -16.6373 -16.6331 LDB: ============= START OF LOAD BALANCING ============== 28098.3 LDB: ============== END OF LOAD BALANCING =============== 28098.3 LDB: =============== DONE WITH MIGRATION ================ 28098.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28098.7 LDB: Largest compute 3084 load 0.042230 is 12.8% of average load 0.329582 LDB: Average compute 0.011255 is 3.4% of average load 0.329582 LDB: TIME 28098.7 LOAD: AVG 0.329582 MAX 0.355262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28098.7 LOAD: AVG 0.329582 MAX 0.355262 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28098.7 LOAD: AVG 0.329582 MAX 0.346917 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28098.7 LDB: =============== DONE WITH MIGRATION ================ 28098.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41718000 0.894734 127.506 96.9188 127.506 -104.307 -134.092 96.9188 -134.092 -156.212 GPRESSURE: 41718000 115.32 213.882 -70.8071 8.69399 -91.593 -71.0485 299.43 13.117 -216.679 PRESSAVG: 41718000 68.3469 7.14721 -22.1784 7.14721 -44.644 7.34145 -22.1784 7.34145 19.1819 GPRESSAVG: 41718000 69.2859 8.36794 -23.6527 6.78328 -43.7453 9.31144 -22.1624 6.21329 19.007 TIMING: 41718000 CPU: 28098.7, 0.00927719/step Wall: 28098.7, 0.00927719/step, 21.3427 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41718000 1926.1058 10318.8289 6832.0028 86.5697 -81494.7366 623.8065 0.0000 0.0000 24593.9890 -37113.4339 312.5436 -61707.4229 -36925.2927 310.2373 -86.5415 -64.3173 349282.0414 14.2949 14.8492 PRESSURE: 41718500 -156.961 -288.844 -98.6711 -288.844 287.95 230.779 -98.6711 230.779 -102.883 GPRESSURE: 41718500 -112.043 -248.413 -145.314 -213.856 350.348 231.081 -91.1047 176.97 -161.629 PRESSAVG: 41718500 35.371 24.9967 58.1834 24.9967 -46.1836 0.844435 58.1834 0.844435 -26.2654 GPRESSAVG: 41718500 34.3163 22.7638 58.4109 24.3713 -46.4578 0.612387 57.69 0.863805 -25.3331 TIMING: 41718500 CPU: 28103.3, 0.00931545/step Wall: 28103.3, 0.00931545/step, 21.4294 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41718500 1888.2740 10432.1049 6801.0530 94.6972 -81367.6025 724.5861 0.0000 0.0000 24419.0055 -37007.8817 310.3199 -61426.8873 -36828.1657 310.9542 9.3686 25.5589 350694.4932 -12.3594 -12.4915 PRESSURE: 41719000 393.334 170.933 237.204 170.933 -448.918 274.352 237.204 274.352 218.306 GPRESSURE: 41719000 339.45 -2.48542 174.627 190.443 -324.265 393.519 147.136 45.93 165.439 PRESSAVG: 41719000 53.8888 -43.1342 -11.3259 -43.1342 -10.4139 63.6217 -11.3259 63.6217 5.32474 GPRESSAVG: 41719000 54.0096 -40.0397 -11.1383 -44.7607 -10.5177 65.1507 -13.1648 61.2529 5.82157 TIMING: 41719000 CPU: 28108, 0.00931338/step Wall: 28108, 0.00931338/step, 21.4234 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41719000 1879.8607 10403.2966 6883.8526 95.1958 -81589.5898 796.9639 0.0000 0.0000 24593.1359 -36937.2843 312.5328 -61530.4202 -36760.6770 310.0792 54.2406 60.2078 349753.7132 16.2665 16.4378 LDB: ============= START OF LOAD BALANCING ============== 28113.2 LDB: ============== END OF LOAD BALANCING =============== 28113.2 LDB: =============== DONE WITH MIGRATION ================ 28113.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28113.6 LDB: Largest compute 1184 load 0.039250 is 11.9% of average load 0.329231 LDB: Average compute 0.011231 is 3.4% of average load 0.329231 LDB: TIME 28113.6 LOAD: AVG 0.329231 MAX 0.364049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28113.6 LOAD: AVG 0.329231 MAX 0.364049 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28113.6 LOAD: AVG 0.329231 MAX 0.347107 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28113.6 LDB: =============== DONE WITH MIGRATION ================ 28113.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41719500 9.79235 -153.676 -115.483 -153.676 166.739 -112.904 -115.483 -112.904 178.399 GPRESSURE: 41719500 81.3958 -101.154 7.35187 -36.1214 134.553 39.6319 -162.583 -18.9458 188.37 PRESSAVG: 41719500 82.2068 -36.66 40.6699 -36.66 49.2465 12.4228 40.6699 12.4228 -4.25522 GPRESSAVG: 41719500 82.2237 -36.9699 41.517 -34.7595 50.4072 11.2186 41.4686 13.0783 -4.41929 TIMING: 41719500 CPU: 28112.7, 0.00934582/step Wall: 28112.7, 0.00934582/step, 21.4967 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41719500 1873.2166 10334.9072 6839.3815 88.2323 -81487.9633 732.1008 0.0000 0.0000 24335.1802 -37284.9448 309.2546 -61620.1250 -37104.5633 310.2342 118.3103 134.7732 351076.7729 42.3994 42.7372 WRITING COORDINATES TO DCD FILE AT STEP 41720000 WRITING COORDINATES TO RESTART FILE AT STEP 41720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41720000 -159.585 -151.587 72.5029 -151.587 -173.853 -346.125 72.5029 -346.125 -350.587 GPRESSURE: 41720000 -130.61 -14.1304 95.1074 -51.2552 -304.713 -441.123 78.9652 -313.324 -231.777 PRESSAVG: 41720000 25.0424 -49.5653 35.0642 -49.5653 15.7322 -16.0176 35.0642 -16.0176 17.0048 GPRESSAVG: 41720000 22.2951 -50.114 35.8664 -50.1149 16.5721 -15.6395 35.1922 -16.0644 17.2678 TIMING: 41720000 CPU: 28117.3, 0.00932024/step Wall: 28117.3, 0.00932024/step, 21.4366 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41720000 1885.0041 10484.0178 6858.6174 81.6639 -81159.9946 438.9414 0.0000 0.0000 24502.5834 -36909.1667 311.3820 -61411.7501 -36740.7113 309.5961 -228.0085 -222.3666 352046.6407 19.2598 18.7117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41720000 PRESSURE: 41720500 -627.195 -35.4382 321.085 -35.4382 258.794 -431.536 321.085 -431.536 375.228 GPRESSURE: 41720500 -560.948 74.1325 169.174 -193.939 211.285 -416.37 90.6909 -401.682 382.83 PRESSAVG: 41720500 2.64917 35.7665 34.7369 35.7665 8.88579 -28.7923 34.7369 -28.7923 21.3141 GPRESSAVG: 41720500 3.30436 33.8017 33.6656 37.0767 8.0944 -27.0132 37.4369 -29.5364 19.8547 TIMING: 41720500 CPU: 28122, 0.00929561/step Wall: 28122, 0.00929561/step, 21.3786 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41720500 1889.2607 10610.3027 6841.3604 85.6780 -81482.6241 658.9260 0.0000 0.0000 24485.4385 -36911.6577 311.1641 -61397.0962 -36731.0342 311.2548 2.2755 11.0558 351444.7019 10.9497 10.4178 LDB: ============= START OF LOAD BALANCING ============== 28128.2 LDB: ============== END OF LOAD BALANCING =============== 28128.2 LDB: =============== DONE WITH MIGRATION ================ 28128.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28128.5 LDB: Largest compute 1184 load 0.042539 is 13.0% of average load 0.328160 LDB: Average compute 0.011204 is 3.4% of average load 0.328160 LDB: TIME 28128.5 LOAD: AVG 0.32816 MAX 0.359941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28128.6 LOAD: AVG 0.32816 MAX 0.359941 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28128.6 LOAD: AVG 0.32816 MAX 0.346009 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28128.6 LDB: =============== DONE WITH MIGRATION ================ 28128.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41721000 -71.2707 -342.202 285.524 -342.202 -707.213 -27.0715 285.524 -27.0715 -60.6623 GPRESSURE: 41721000 -53.868 -363.725 311.255 -523.146 -580.124 66.0085 280.602 -156.215 -135.208 PRESSAVG: 41721000 71.3711 -8.11642 -8.80886 -8.11642 -75.8869 -2.67971 -8.80886 -2.67971 13.402 GPRESSAVG: 41721000 72.5364 -8.41996 -9.3439 -8.11202 -73.9822 -4.26305 -9.35125 -2.64518 13.1347 TIMING: 41721000 CPU: 28126.7, 0.00936122/step Wall: 28126.7, 0.00936122/step, 21.5282 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41721000 1874.4390 10515.0591 6879.2864 105.9555 -81257.3475 593.5322 0.0000 0.0000 24514.0467 -36775.0286 311.5277 -61289.0754 -36591.9344 311.1867 -279.7154 -256.4000 350334.9008 2.9621 3.8963 PRESSURE: 41721500 -9.21432 121.335 -314.529 121.335 493.785 181.71 -314.529 181.71 190.427 GPRESSURE: 41721500 91.3197 103.731 -336 105.696 430.294 89.899 -91.7048 337.931 160.776 PRESSAVG: 41721500 42.4598 -37.9511 -36.157 -37.9511 -21.786 21.9419 -36.157 21.9419 -5.60735 GPRESSAVG: 41721500 41.3953 -35.8969 -36.4302 -37.2983 -22.3146 22.9559 -35.1959 22.0599 -3.85178 TIMING: 41721500 CPU: 28131.3, 0.009307/step Wall: 28131.3, 0.009307/step, 21.4022 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41721500 1930.9664 10351.8590 6874.9482 97.2160 -81313.4884 590.5564 0.0000 0.0000 24697.9384 -36770.0040 313.8646 -61467.9424 -36579.4121 311.7050 224.9991 227.4633 350532.5103 5.0221 5.0763 PRESSURE: 41722000 -572.489 -40.8854 -128.972 -40.8854 -65.3023 128.198 -128.972 128.198 -19.8721 GPRESSURE: 41722000 -516.064 19.543 -115.716 6.79067 -59.0072 72.7105 -52.1389 128.782 -21.6347 PRESSAVG: 41722000 125.446 1.46939 24.2156 1.46939 -80.0344 71.5209 24.2156 71.5209 -9.28862 GPRESSAVG: 41722000 126.345 0.832998 23.7936 1.7475 -79.6748 70.5861 26.5638 70.4903 -7.89436 TIMING: 41722000 CPU: 28135.9, 0.00928862/step Wall: 28135.9, 0.00928862/step, 21.3587 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41722000 1962.9916 10520.7675 6893.0230 91.8855 -81400.9525 540.8093 0.0000 0.0000 24440.5100 -36950.9655 310.5932 -61391.4756 -36761.4576 311.7066 -219.2211 -198.9019 350994.2865 12.0410 12.9253 PRESSURE: 41722500 -267.236 308.532 -94.7718 308.532 -1009.27 186.456 -94.7718 186.456 117.93 GPRESSURE: 41722500 -393.689 331.379 -31.294 282.759 -730.164 155.388 -10.9961 138.009 -6.09621 PRESSAVG: 41722500 85.17 17.2357 -19.0176 17.2357 -120.284 62.4565 -19.0176 62.4565 14.1697 GPRESSAVG: 41722500 85.3552 16.0819 -19.0457 16.7082 -120.253 63.166 -18.5259 62.6246 12.441 TIMING: 41722500 CPU: 28140.6, 0.00929264/step Wall: 28140.6, 0.00929264/step, 21.3666 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41722500 1911.3079 10491.1134 6855.1143 81.7889 -81101.4180 591.5575 0.0000 0.0000 24308.4216 -36862.1144 308.9146 -61170.5360 -36679.9996 310.2522 -386.1913 -376.6498 352134.1920 -6.9814 -7.4857 LDB: ============= START OF LOAD BALANCING ============== 28143.1 LDB: ============== END OF LOAD BALANCING =============== 28143.1 LDB: =============== DONE WITH MIGRATION ================ 28143.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28143.4 LDB: Largest compute 3084 load 0.044348 is 13.5% of average load 0.327916 LDB: Average compute 0.011198 is 3.4% of average load 0.327916 LDB: TIME 28143.4 LOAD: AVG 0.327916 MAX 0.350719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28143.4 LOAD: AVG 0.327916 MAX 0.350719 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28143.4 LOAD: AVG 0.327916 MAX 0.345526 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28143.4 LDB: =============== DONE WITH MIGRATION ================ 28143.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41723000 888.191 -227.771 40.9437 -227.771 205.173 267.848 40.9437 267.848 441.513 GPRESSURE: 41723000 769.488 -299.697 179.683 -139.755 263.929 347.724 -99.2578 252.633 540.2 PRESSAVG: 41723000 28.6625 -4.27379 16.5588 -4.27379 -53.3279 43.9102 16.5588 43.9102 -20.9804 GPRESSAVG: 41723000 28.7599 -5.22425 16.7653 -3.8786 -51.7088 41.7345 14.9083 44.1298 -20.2179 TIMING: 41723000 CPU: 28145.3, 0.00932298/step Wall: 28145.3, 0.00932297/step, 21.4351 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41723000 1901.2563 10622.0553 6828.7924 94.1472 -81233.4483 755.3206 0.0000 0.0000 24330.1610 -36701.7154 309.1909 -61031.8765 -36523.3035 311.2650 511.6258 524.5390 351242.8032 -15.2152 -14.3889 PRESSURE: 41723500 73.8764 -78.4634 -54.7042 -78.4634 -56.3738 -226.147 -54.7042 -226.147 428.054 GPRESSURE: 41723500 53.3836 -29.9031 101.485 131.123 35.5198 -84.4315 -53.2036 -86.3295 456.292 PRESSAVG: 41723500 64.6868 0.702656 5.20336 0.702656 -49.0458 4.71079 5.20336 4.71079 -3.47977 GPRESSAVG: 41723500 63.7134 1.47736 5.18068 0.0756046 -50.3868 4.21489 6.38753 3.04872 -3.46681 TIMING: 41723500 CPU: 28149.9, 0.00934448/step Wall: 28149.9, 0.00934448/step, 21.4832 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41723500 1902.7895 10502.9816 6856.9278 75.5001 -81228.0714 496.9763 0.0000 0.0000 24562.0855 -36830.8106 312.1382 -61392.8960 -36657.0572 311.4887 148.5189 181.7318 351420.0576 4.0537 3.2866 PRESSURE: 41724000 -56.3346 -212.793 -341.541 -212.793 -4.61357 200.564 -341.541 200.564 -190.109 GPRESSURE: 41724000 -55.612 -151.28 -311.456 -163.173 -4.43816 113.573 -193.34 324.92 -84.6985 PRESSAVG: 41724000 77.6175 1.70415 13.7364 1.70415 -55.8368 -1.28367 13.7364 -1.28367 16.0033 GPRESSAVG: 41724000 76.5287 0.519923 12.5285 2.90901 -55.0673 -1.4214 13.68 -0.798961 14.8127 TIMING: 41724000 CPU: 28154.6, 0.00935449/step Wall: 28154.6, 0.00935449/step, 21.5049 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41724000 1854.2828 10519.5840 6835.7784 83.8814 -80974.2165 426.4670 0.0000 0.0000 24575.7673 -36678.4556 312.3120 -61254.2229 -36496.3283 311.4229 -83.6856 -48.2495 353628.5407 12.5946 12.0914 LDB: ============= START OF LOAD BALANCING ============== 28158 LDB: ============== END OF LOAD BALANCING =============== 28158 LDB: =============== DONE WITH MIGRATION ================ 28158 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28158.4 LDB: Largest compute 854 load 0.043018 is 13.1% of average load 0.328737 LDB: Average compute 0.011208 is 3.4% of average load 0.328737 LDB: TIME 28158.4 LOAD: AVG 0.328737 MAX 0.369948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28158.4 LOAD: AVG 0.328737 MAX 0.369948 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28158.4 LOAD: AVG 0.328737 MAX 0.346077 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28158.4 LDB: =============== DONE WITH MIGRATION ================ 28158.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41724500 67.2249 -51.9404 -128.276 -51.9404 -138.075 -303.488 -128.276 -303.488 -106.668 GPRESSURE: 41724500 3.79928 -103.705 69.0147 44.9541 -43.6494 -311.981 -190.468 -159.732 -77.5905 PRESSAVG: 41724500 26.5396 -27.7144 9.17925 -27.7144 -52.9499 -18.7248 9.17925 -18.7248 -14.8433 GPRESSAVG: 41724500 28.0812 -26.1088 8.84905 -29.6566 -52.7333 -18.5759 7.4611 -19.211 -14.6911 TIMING: 41724500 CPU: 28159.3, 0.00938733/step Wall: 28159.3, 0.00938733/step, 21.5791 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41724500 1919.8463 10595.2824 6834.5195 92.9054 -81030.6779 453.1584 0.0000 0.0000 24296.6665 -36838.2994 308.7652 -61134.9659 -36664.7678 312.0497 -59.1726 -39.1469 351545.0529 -13.7512 -13.1144 WRITING COORDINATES TO DCD FILE AT STEP 41725000 WRITING COORDINATES TO RESTART FILE AT STEP 41725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41725000 286.63 -20.8338 -88.949 -20.8338 305.611 106.101 -88.949 106.101 -129.817 GPRESSURE: 41725000 55.9648 11.0629 -74.3382 -104.377 467.634 71.5162 -168.169 44.045 33.4428 PRESSAVG: 41725000 90.2624 16.9082 -25.1058 16.9082 -75.3312 -20.0168 -25.1058 -20.0168 6.68185 GPRESSAVG: 41725000 89.0267 18.6679 -24.3948 17.5471 -76.0513 -22.2626 -27.1394 -21.0583 5.86666 TIMING: 41725000 CPU: 28163.9, 0.00928183/step Wall: 28163.9, 0.00928183/step, 21.3353 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41725000 1923.0746 10351.0712 6799.5069 81.9399 -81305.3873 632.8133 0.0000 0.0000 24481.4340 -37035.5474 311.1132 -61516.9814 -36865.6898 311.0306 154.1415 185.6806 350308.4208 7.2043 6.2807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41725000 PRESSURE: 41725500 33.8414 -139.328 137.844 -139.328 119.692 -84.0672 137.844 -84.0672 96.7404 GPRESSURE: 41725500 4.25702 -7.73485 95.2797 -91.2651 109.102 -43.9356 135.052 -12.4936 192.132 PRESSAVG: 41725500 56.5125 2.9761 -38.424 2.9761 -52.5357 -14.045 -38.424 -14.045 39.4579 GPRESSAVG: 41725500 55.2674 2.39404 -38.5339 1.57743 -52.5919 -12.3348 -37.3925 -12.2549 40.5522 TIMING: 41725500 CPU: 28168.6, 0.00931149/step Wall: 28168.6, 0.00931149/step, 21.4022 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41725500 1872.1594 10506.4863 6883.9752 92.7693 -81503.2548 539.1240 0.0000 0.0000 24404.0810 -37204.6597 310.1302 -61608.7407 -37034.0004 310.4001 83.4246 101.8305 351314.8849 14.4782 14.4092 LDB: ============= START OF LOAD BALANCING ============== 28172.9 LDB: ============== END OF LOAD BALANCING =============== 28172.9 LDB: =============== DONE WITH MIGRATION ================ 28172.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28173.3 LDB: Largest compute 1184 load 0.039737 is 12.0% of average load 0.329830 LDB: Average compute 0.011268 is 3.4% of average load 0.329830 LDB: TIME 28173.3 LOAD: AVG 0.32983 MAX 0.353227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28173.3 LOAD: AVG 0.32983 MAX 0.353227 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28173.3 LOAD: AVG 0.32983 MAX 0.347722 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28173.3 LDB: =============== DONE WITH MIGRATION ================ 28173.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41726000 -264.984 -421.948 98.1423 -421.948 -241.163 -420.475 98.1423 -420.475 -180.936 GPRESSURE: 41726000 -187.145 -407.125 202.653 -295.121 -299.48 -353.693 197.334 -267.693 -150.899 PRESSAVG: 41726000 118.894 14.4508 5.93105 14.4508 -97.4109 -11.9154 5.93105 -11.9154 -7.27822 GPRESSAVG: 41726000 119.411 15.6292 6.4152 12.6143 -97.1049 -10.1849 5.3143 -12.5171 -9.12278 TIMING: 41726000 CPU: 28173.2, 0.00927376/step Wall: 28173.2, 0.00927376/step, 21.3142 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41726000 1901.8956 10279.7985 6865.2828 88.2408 -81405.7198 544.8163 0.0000 0.0000 24215.7726 -37509.9132 307.7372 -61725.6858 -37328.0427 309.4905 -229.0281 -212.5078 349675.0229 4.7350 4.3943 PRESSURE: 41726500 -134.431 -218.082 -496.568 -218.082 -186.001 -68.0599 -496.568 -68.0599 399.777 GPRESSURE: 41726500 -148.013 -20.4843 -703.585 -225.788 -84.3421 94.671 -368.283 -84.323 329.199 PRESSAVG: 41726500 91.7488 -56.3997 -47.3025 -56.3997 -82.8277 60.0004 -47.3025 60.0004 4.00629 GPRESSAVG: 41726500 91.3261 -54.4496 -49.2073 -58.5187 -82.1628 59.3931 -46.3368 58.2306 2.18294 TIMING: 41726500 CPU: 28177.9, 0.0092599/step Wall: 28177.9, 0.0092599/step, 21.281 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41726500 1934.7067 10339.3215 6861.9156 89.9976 -81523.3935 629.2531 0.0000 0.0000 24405.0455 -37263.1535 310.1425 -61668.1990 -37078.8654 308.0162 26.4481 32.2812 350352.8645 4.3091 3.7821 PRESSURE: 41727000 88.9103 83.5452 218.123 83.5452 316.617 -303.503 218.123 -303.503 280.194 GPRESSURE: 41727000 63.977 74.04 159.403 -195.499 423.909 -413.546 99.2194 -108.165 235.969 PRESSAVG: 41727000 9.19612 8.62297 -61.1676 8.62297 5.3356 -22.7353 -61.1676 -22.7353 -7.88953 GPRESSAVG: 41727000 10.7717 8.16124 -59.7692 6.12119 5.41671 -24.3106 -61.468 -21.9748 -5.29307 TIMING: 41727000 CPU: 28182.5, 0.00923412/step Wall: 28182.5, 0.00923412/step, 21.2205 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41727000 1941.3098 10433.2720 6789.6303 94.3958 -81683.8163 688.3947 0.0000 0.0000 24537.0128 -37199.8009 311.8196 -61736.8137 -37033.5354 309.3864 228.5738 241.2847 349807.1919 2.2141 3.6318 LDB: ============= START OF LOAD BALANCING ============== 28187.7 LDB: ============== END OF LOAD BALANCING =============== 28187.7 LDB: =============== DONE WITH MIGRATION ================ 28187.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28188.1 LDB: Largest compute 3084 load 0.042483 is 12.9% of average load 0.330299 LDB: Average compute 0.011282 is 3.4% of average load 0.330299 LDB: TIME 28188.1 LOAD: AVG 0.330299 MAX 0.354114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28188.1 LOAD: AVG 0.330299 MAX 0.354114 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28188.1 LOAD: AVG 0.330299 MAX 0.347721 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28188.1 LDB: =============== DONE WITH MIGRATION ================ 28188.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41727500 123.513 -54.4127 -61.9291 -54.4127 184.493 -315.984 -61.9291 -315.984 -190.494 GPRESSURE: 41727500 238.965 -100.506 4.21151 44.5815 182.529 -262.11 -217.851 -164.292 -273.352 PRESSAVG: 41727500 37.166 -34.0507 -0.0988962 -34.0507 -61.6159 -41.2289 -0.0988961 -41.2289 -14.6421 GPRESSAVG: 41727500 38.5991 -35.2747 -2.0415 -32.7376 -61.4083 -41.8182 -1.88226 -42.7615 -15.9555 TIMING: 41727500 CPU: 28187.1, 0.00927225/step Wall: 28187.1, 0.00927225/step, 21.3069 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41727500 1868.9335 10454.5562 6835.9038 80.3994 -81581.6896 562.4898 0.0000 0.0000 24278.7573 -37500.6495 308.5376 -61779.4068 -37321.1557 308.9883 39.1708 49.3808 349566.0491 -13.0307 -12.9216 PRESSURE: 41728000 -192.764 97.7068 80.4273 97.7068 -192.552 -28.1601 80.4273 -28.1601 310.22 GPRESSURE: 41728000 -111.927 143.486 226.488 200.236 -238.122 58.3422 235.78 -61.5146 314.014 PRESSAVG: 41728000 46.6679 -16.2681 -19.9634 -16.2681 -102.744 -4.70261 -19.9634 -4.70261 7.97791 GPRESSAVG: 41728000 45.2012 -16.5281 -20.633 -15.6535 -102.98 -5.83961 -19.9886 -3.34365 9.03859 TIMING: 41728000 CPU: 28191.7, 0.00925425/step Wall: 28191.7, 0.00925425/step, 21.2642 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41728000 1873.4753 10421.4134 6832.2371 85.0428 -81526.1960 646.0927 0.0000 0.0000 24244.2486 -37423.6861 308.0991 -61667.9347 -37244.5544 308.3999 -25.0322 -12.0115 351001.8049 -16.0329 -16.2467 PRESSURE: 41728500 -176.433 -58.1054 -101.325 -58.1054 -220.515 397.606 -101.325 397.606 -146.415 GPRESSURE: 41728500 -173.733 -59.6883 -110.805 -186.756 -137.846 442.028 -105.781 421.049 -176.552 PRESSAVG: 41728500 61.515 -38.8566 -40.126 -38.8566 -24.3402 22.8577 -40.126 22.8577 14.8749 GPRESSAVG: 41728500 61.5195 -41.2294 -40.0928 -38.5504 -23.9915 22.0701 -39.8492 22.3856 13.7126 TIMING: 41728500 CPU: 28196.4, 0.0092522/step Wall: 28196.4, 0.0092522/step, 21.2582 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41728500 1911.7855 10342.0447 6912.3115 91.2711 -81689.2504 678.1418 0.0000 0.0000 24415.6539 -37338.0419 310.2773 -61753.6958 -37160.9382 309.9361 -181.1213 -162.7102 349640.2215 17.3499 17.0802 LDB: ============= START OF LOAD BALANCING ============== 28202.6 LDB: ============== END OF LOAD BALANCING =============== 28202.6 LDB: =============== DONE WITH MIGRATION ================ 28202.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28202.9 LDB: Largest compute 454 load 0.041341 is 12.5% of average load 0.330201 LDB: Average compute 0.011265 is 3.4% of average load 0.330201 LDB: TIME 28202.9 LOAD: AVG 0.330201 MAX 0.355472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28203 LOAD: AVG 0.330201 MAX 0.355472 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28203 LOAD: AVG 0.330201 MAX 0.347806 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28203 LDB: =============== DONE WITH MIGRATION ================ 28203 Info: useSync: 1 useProxySync: 0 PRESSURE: 41729000 -328.36 114.572 -389.114 114.572 -287.647 -232.798 -389.114 -232.798 -646.691 GPRESSURE: 41729000 -347.87 -63.4421 -280.73 62.2308 -181.223 -102.569 -360.137 -308.06 -685.16 PRESSAVG: 41729000 43.9443 -4.58215 58.1816 -4.58215 -23.1097 17.4963 58.1816 17.4963 -12.946 GPRESSAVG: 41729000 44.4775 -0.361828 57.7923 -4.37872 -23.6838 20.2092 56.1593 17.1165 -11.3432 TIMING: 41729000 CPU: 28201.1, 0.0093663/step Wall: 28201.1, 0.0093663/step, 21.5191 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41729000 1993.6697 10238.4217 6805.0234 91.4007 -81453.5974 430.5653 0.0000 0.0000 24440.0872 -37454.4293 310.5878 -61894.5165 -37271.0093 309.4710 -420.8994 -404.7510 349730.8981 2.6295 3.1502 PRESSURE: 41729500 336.509 -418.072 21.1652 -418.072 291.402 228.045 21.1652 228.045 138.764 GPRESSURE: 41729500 336.562 -443.7 -115.923 -191.915 414.173 187.296 -170.504 362.73 86.5845 PRESSAVG: 41729500 5.92182 -23.6806 -24.0626 -23.6806 11.9864 9.83317 -24.0626 9.83317 -19.9483 GPRESSAVG: 41729500 6.40622 -21.773 -24.6022 -22.314 12.7538 9.64789 -23.255 9.5826 -21.9377 TIMING: 41729500 CPU: 28205.7, 0.00924763/step Wall: 28205.7, 0.00924763/step, 21.2452 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41729500 1885.8562 10394.3569 6872.8600 94.9558 -81498.4309 895.6267 0.0000 0.0000 24466.7751 -36888.0002 310.9270 -61354.7752 -36704.8346 309.9184 255.5581 279.1064 350077.1427 -0.6800 -0.9259 PRESSURE: 41730000 27.6851 -147.057 -270.731 -147.057 198.82 68.6012 -270.731 68.6012 -216.118 GPRESSURE: 41730000 34.0699 -197.5 -270.887 -44.12 239.223 124.171 -255.541 24.4341 -180.777 PRESSAVG: 41730000 9.44461 16.3474 -55.8095 16.3474 -83.8262 5.25775 -55.8095 5.25775 15.0078 GPRESSAVG: 41730000 10.5376 13.1633 -54.4453 17.6207 -83.0862 6.15864 -57.0012 2.99231 13.4533 TIMING: 41730000 CPU: 28210.3, 0.00926677/step Wall: 28210.3, 0.00926677/step, 21.2878 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41730000 1973.9119 10428.8192 6830.0991 89.3385 -81485.7777 879.6649 0.0000 0.0000 24502.6249 -36781.3192 311.3825 -61283.9441 -36599.1138 310.9015 3.4624 30.8384 350857.4836 -19.7913 -19.6984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41730000 WRITING COORDINATES TO DCD FILE AT STEP 41730000 WRITING COORDINATES TO RESTART FILE AT STEP 41730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41730500 414.096 -92.7345 191.679 -92.7345 154.531 -4.41664 191.679 -4.41664 -0.591592 GPRESSURE: 41730500 595.528 -197.007 64.4857 -242.127 156.688 82.9357 -91.0973 74.9683 -65.5293 PRESSAVG: 41730500 48.0374 -15.0357 -41.1952 -15.0357 -58.8178 44.7864 -41.1952 44.7864 -35.4308 GPRESSAVG: 41730500 49.6504 -15.1062 -41.2102 -15.1062 -59.6659 43.9671 -41.0866 45.6532 -36.682 TIMING: 41730500 CPU: 28215, 0.00930958/step Wall: 28215, 0.00930958/step, 21.3849 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41730500 1848.8903 10380.8383 6847.9669 90.8489 -81140.6673 483.2624 0.0000 0.0000 24566.3977 -36922.4627 312.1930 -61488.8604 -36739.4011 310.8025 189.3450 228.8954 349653.7701 -15.4037 -15.5658 LDB: ============= START OF LOAD BALANCING ============== 28217.4 LDB: ============== END OF LOAD BALANCING =============== 28217.4 LDB: =============== DONE WITH MIGRATION ================ 28217.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28217.8 LDB: Largest compute 3381 load 0.042198 is 12.8% of average load 0.329561 LDB: Average compute 0.011266 is 3.4% of average load 0.329561 LDB: TIME 28217.8 LOAD: AVG 0.329561 MAX 0.348698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28217.8 LOAD: AVG 0.329561 MAX 0.348698 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28217.8 LOAD: AVG 0.329561 MAX 0.347468 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28217.8 LDB: =============== DONE WITH MIGRATION ================ 28217.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41731000 -71.6374 126.757 86.1812 126.757 234.068 143.368 86.1812 143.368 83.092 GPRESSURE: 41731000 -78.9302 250.627 214.148 156.419 243.114 117.437 46.8633 186.026 125.036 PRESSAVG: 41731000 36.8466 9.73821 72.5485 9.73821 4.13333 97.4502 72.5485 97.4502 3.97308 GPRESSAVG: 41731000 35.7295 13.7259 71.5415 10.1728 2.99259 98.3781 73.8285 96.174 3.91468 TIMING: 41731000 CPU: 28219.6, 0.00930318/step Wall: 28219.6, 0.00930318/step, 21.3689 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41731000 1951.7354 10565.2387 6856.1420 74.4740 -81177.7749 569.2144 0.0000 0.0000 24457.6260 -36703.3443 310.8107 -61160.9703 -36524.5704 311.4872 81.8410 96.4067 349522.6624 14.9843 14.2123 PRESSURE: 41731500 -3.27393 293.58 -520.16 293.58 332.319 -79.086 -520.16 -79.086 579.075 GPRESSURE: 41731500 3.06776 318.29 -417.61 370.686 376.647 -229.989 -396.574 -58.9024 575.7 PRESSAVG: 41731500 54.7269 -18.0826 2.12485 -18.0826 -10.7806 -0.508763 2.12485 -0.508762 34.982 GPRESSAVG: 41731500 54.6225 -15.388 2.99633 -16.7168 -10.3694 -0.47971 0.455343 1.06031 33.5992 TIMING: 41731500 CPU: 28224.2, 0.00925045/step Wall: 28224.2, 0.00925045/step, 21.2465 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41731500 1867.5339 10431.4753 6810.4851 87.7800 -81141.6782 608.9550 0.0000 0.0000 24367.1670 -36968.2819 309.6611 -61335.4489 -36787.0402 311.4441 302.7069 318.4718 350467.2254 26.3094 25.9508 PRESSURE: 41732000 -511.471 78.7497 434.666 78.7497 -242.995 -557.778 434.666 -557.778 -56.9272 GPRESSURE: 41732000 -612.859 -73.3513 258.265 165.014 -102.947 -579.958 152.401 -354.556 -42.8044 PRESSAVG: 41732000 30.0545 13.1254 19.5215 13.1254 -9.94124 -4.69895 19.5215 -4.69895 13.4979 GPRESSAVG: 41732000 29.6906 14.0556 18.2212 12.3185 -6.57184 -6.18258 20.3735 -6.11956 13.6113 TIMING: 41732000 CPU: 28228.9, 0.00927313/step Wall: 28228.9, 0.00927313/step, 21.2973 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41732000 1882.1817 10436.1942 6809.5364 93.4033 -81249.3894 568.6461 0.0000 0.0000 24455.2414 -37004.1864 310.7804 -61459.4278 -36819.2336 311.2262 -270.4644 -252.8700 352179.7604 11.2037 12.2433 LDB: ============= START OF LOAD BALANCING ============== 28232.3 LDB: ============== END OF LOAD BALANCING =============== 28232.3 LDB: =============== DONE WITH MIGRATION ================ 28232.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28232.6 LDB: Largest compute 3084 load 0.042908 is 13.0% of average load 0.329735 LDB: Average compute 0.011258 is 3.4% of average load 0.329735 LDB: TIME 28232.6 LOAD: AVG 0.329735 MAX 0.363075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28232.6 LOAD: AVG 0.329735 MAX 0.363075 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28232.6 LOAD: AVG 0.329735 MAX 0.347513 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28232.6 LDB: =============== DONE WITH MIGRATION ================ 28232.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41732500 -279.951 -46.2872 220.163 -46.2872 -379.981 344.322 220.163 344.322 -164.664 GPRESSURE: 41732500 -379.735 -139.913 229.62 -117.435 -291.228 256.85 105.501 422.245 -44.1478 PRESSAVG: 41732500 -30.5123 -39.1237 13.2655 -39.1237 -77.5618 -28.2894 13.2655 -28.2894 -26.6873 GPRESSAVG: 41732500 -28.7667 -38.589 12.5799 -41.3001 -79.9863 -29.5951 12.9385 -28.7574 -27.8766 TIMING: 41732500 CPU: 28233.5, 0.00931382/step Wall: 28233.5, 0.00931382/step, 21.3895 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41732500 1889.3589 10518.1415 6863.5331 78.1364 -81455.1240 597.5282 0.0000 0.0000 24239.1750 -37269.2508 308.0346 -61508.4259 -37102.0981 309.9832 -274.8652 -238.3702 350879.8827 -44.9205 -45.5432 PRESSURE: 41733000 453.635 -48.6152 229.64 -48.6152 -314.19 169.389 229.64 169.389 -102.217 GPRESSURE: 41733000 487.742 -26.1214 223.664 -6.69676 -306.429 135.613 198.492 79.7314 -115.322 PRESSAVG: 41733000 100.185 -44.5182 -39.8525 -44.5182 -37.206 113.856 -39.8525 113.856 12.5137 GPRESSAVG: 41733000 100.521 -43.2926 -39.6141 -44.0217 -37.1625 116.099 -40.3742 115.19 12.5187 TIMING: 41733000 CPU: 28238.2, 0.0093262/step Wall: 28238.2, 0.0093262/step, 21.4166 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41733000 1847.8066 10445.7939 6889.4945 92.1287 -81327.5322 410.6224 0.0000 0.0000 24445.5007 -37196.1855 310.6566 -61641.6862 -37019.1774 309.2189 12.4093 21.9967 349201.6883 25.1644 25.2925 PRESSURE: 41733500 439.814 -35.1984 310.829 -35.1984 347.707 239.569 310.829 239.569 23.2636 GPRESSURE: 41733500 473.6 -130.818 298.008 -59.1569 460.69 167.941 99.9688 253.6 -79.6662 PRESSAVG: 41733500 18.9824 -10.2256 26.5071 -10.2256 18.7866 39.6006 26.5071 39.6006 25.35 GPRESSAVG: 41733500 18.4788 -9.05732 28.4805 -12.3047 16.8968 37.8181 25.4877 39.1316 24.7697 TIMING: 41733500 CPU: 28242.8, 0.00928418/step Wall: 28242.8, 0.00928418/step, 21.3188 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41733500 1867.8183 10458.5343 6848.9054 88.6966 -81171.0618 506.4906 0.0000 0.0000 24280.7999 -37119.8167 308.5636 -61400.6166 -36946.6331 309.5135 270.2614 284.8744 350989.1630 21.0397 20.0484 LDB: ============= START OF LOAD BALANCING ============== 28247.2 LDB: ============== END OF LOAD BALANCING =============== 28247.2 LDB: =============== DONE WITH MIGRATION ================ 28247.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28247.5 LDB: Largest compute 1316 load 0.041609 is 12.6% of average load 0.329161 LDB: Average compute 0.011234 is 3.4% of average load 0.329161 LDB: TIME 28247.5 LOAD: AVG 0.329161 MAX 0.353643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28247.5 LOAD: AVG 0.329161 MAX 0.353643 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28247.5 LOAD: AVG 0.329161 MAX 0.346643 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28247.5 LDB: =============== DONE WITH MIGRATION ================ 28247.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41734000 -51.0576 -167.901 118.04 -167.901 -368.733 -290.906 118.04 -290.906 -572.153 GPRESSURE: 41734000 -80.8056 -142.637 19.0516 -201.553 -300.664 -259.842 272.046 -160.971 -559.689 PRESSAVG: 41734000 9.24233 0.959347 57.5519 0.959347 -72.5496 -4.13549 57.5519 -4.13549 -12.275 GPRESSAVG: 41734000 7.9739 -2.17527 57.8253 -0.154337 -72.4592 -2.44065 58.5374 -2.59401 -12.6555 TIMING: 41734000 CPU: 28247.5, 0.00930795/step Wall: 28247.5, 0.00930796/step, 21.3721 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41734000 1865.7769 10336.7084 6846.5992 85.2456 -81269.3220 480.2849 0.0000 0.0000 24446.4264 -37208.2807 310.6684 -61654.7071 -37031.5559 309.8864 -330.6476 -313.7197 350537.1328 -25.1941 -25.7136 PRESSURE: 41734500 -163.398 -155.808 43.7406 -155.808 -135.082 -196.192 43.7406 -196.192 -2.26445 GPRESSURE: 41734500 -29.0648 -233.144 40.1254 -43.3346 -189.589 -102.468 -162.979 -139.771 -23.6574 PRESSAVG: 41734500 6.28387 -27.7338 53.2373 -27.7338 -11.2196 45.5294 53.2373 45.5294 -12.9731 GPRESSAVG: 41734500 7.85984 -27.6641 53.1549 -28.2172 -11.2782 45.03 52.7929 46.9532 -12.421 TIMING: 41734500 CPU: 28252.2, 0.0093144/step Wall: 28252.2, 0.0093144/step, 21.3856 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41734500 1904.0916 10293.9067 6872.0396 81.6227 -81440.2659 756.4565 0.0000 0.0000 24410.6431 -37121.5057 310.2136 -61532.1488 -36933.3271 310.0419 -100.2481 -80.7706 348905.8211 -5.9696 -5.2798 WRITING COORDINATES TO DCD FILE AT STEP 41735000 WRITING COORDINATES TO RESTART FILE AT STEP 41735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41735000 -72.8928 164.925 -99.3072 164.925 -145.919 261.695 -99.3072 261.695 -157.677 GPRESSURE: 41735000 -46.9892 47.0621 -47.4052 109.408 -83.5868 103.884 -181.782 247.909 -237.669 PRESSAVG: 41735000 82.3253 -26.2466 13.7797 -26.2466 -22.3149 6.89182 13.7797 6.89182 -8.2666 GPRESSAVG: 41735000 81.9091 -25.6423 14.2251 -25.8105 -21.7192 5.52841 12.6731 6.20938 -9.08398 TIMING: 41735000 CPU: 28256.8, 0.00931871/step Wall: 28256.8, 0.00931871/step, 21.3942 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41735000 1926.0521 10425.8228 6836.4239 76.0004 -81488.7036 543.3859 0.0000 0.0000 24537.7481 -37143.2704 311.8289 -61681.0185 -36965.6129 310.3606 -125.4963 -122.7483 348677.2800 17.2479 17.0353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41735000 LDB: ============= START OF LOAD BALANCING ============== 28262.1 LDB: ============== END OF LOAD BALANCING =============== 28262.1 LDB: =============== DONE WITH MIGRATION ================ 28262.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28262.4 LDB: Largest compute 3083 load 0.041880 is 12.7% of average load 0.330426 LDB: Average compute 0.011276 is 3.4% of average load 0.330426 LDB: TIME 28262.4 LOAD: AVG 0.330426 MAX 0.351019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28262.4 LOAD: AVG 0.330426 MAX 0.351019 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28262.4 LOAD: AVG 0.330426 MAX 0.347878 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28262.4 LDB: =============== DONE WITH MIGRATION ================ 28262.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41735500 241.612 -23.7088 94.5073 -23.7088 413.761 -14.4774 94.5073 -14.4774 -38.4337 GPRESSURE: 41735500 237.992 83.4522 122.734 83.4133 510.136 116.733 42.1481 -10.4571 -72.4198 PRESSAVG: 41735500 12.5988 -19.2988 12.6123 -19.2988 -2.06467 -29.801 12.6123 -29.801 -5.0693 GPRESSAVG: 41735500 11.8177 -18.8392 10.5196 -20.056 -4.3154 -27.0225 15.9263 -29.3388 -3.48364 TIMING: 41735500 CPU: 28261.5, 0.00933164/step Wall: 28261.5, 0.00933164/step, 21.4226 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41735500 1799.7573 10395.5033 6820.8799 88.3286 -81400.7923 739.3159 0.0000 0.0000 24699.0888 -36857.9186 313.8792 -61557.0074 -36671.8358 311.0532 205.6464 225.2358 349684.3082 1.8216 1.3396 PRESSURE: 41736000 226.955 -284.456 147.833 -284.456 -504.924 27.5352 147.833 27.5352 -429.006 GPRESSURE: 41736000 122.71 -246.314 19.3046 -235.013 -419.102 41.2491 294.558 12.3222 -365.015 PRESSAVG: 41736000 36.9726 -47.6092 -16.2979 -47.6092 -20.5675 -12.527 -16.2979 -12.527 -8.9366 GPRESSAVG: 41736000 36.2894 -48.7723 -14.9319 -43.5839 -19.2993 -12.9236 -17.6538 -12.7178 -9.70714 TIMING: 41736000 CPU: 28266.2, 0.00935045/step Wall: 28266.2, 0.00935045/step, 21.4645 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41736000 1877.6137 10485.9311 6865.1642 80.4982 -81275.0879 542.3005 0.0000 0.0000 24322.4336 -37101.1466 309.0927 -61423.5802 -36916.0525 311.0427 -235.6585 -220.4689 348195.9502 2.4895 2.4276 PRESSURE: 41736500 42.9002 183.448 -82.6338 183.448 171.064 -228.774 -82.6338 -228.774 -24.9742 GPRESSURE: 41736500 -151.91 173.95 104.28 36.4525 258.898 -333.156 -127.376 -93.4842 114.927 PRESSAVG: 41736500 70.6613 -88.3744 -17.5888 -88.3744 -16.4503 4.97428 -17.5888 4.97428 27.6448 GPRESSAVG: 41736500 69.2601 -87.6824 -18.0653 -88.9249 -17.1723 2.33693 -16.8145 5.98636 28.2372 TIMING: 41736500 CPU: 28270.8, 0.00936198/step Wall: 28270.8, 0.00936198/step, 21.4897 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41736500 1907.5698 10281.3462 6833.9201 91.8786 -81843.4129 761.7824 0.0000 0.0000 24413.0864 -37553.8294 310.2447 -61966.9158 -37372.7579 309.1832 62.9966 73.9715 348195.0755 27.2852 26.7750 LDB: ============= START OF LOAD BALANCING ============== 28277 LDB: ============== END OF LOAD BALANCING =============== 28277 LDB: =============== DONE WITH MIGRATION ================ 28277 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28277.4 LDB: Largest compute 3084 load 0.044792 is 13.5% of average load 0.330838 LDB: Average compute 0.011293 is 3.4% of average load 0.330838 LDB: TIME 28277.4 LOAD: AVG 0.330838 MAX 0.356242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28277.4 LOAD: AVG 0.330838 MAX 0.356242 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28277.4 LOAD: AVG 0.330838 MAX 0.34863 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28277.4 LDB: =============== DONE WITH MIGRATION ================ 28277.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41737000 -497.384 -264.403 23.4884 -264.403 -512.415 -205.474 23.4884 -205.474 -175.058 GPRESSURE: 41737000 -586.551 -99.3209 117.145 -338.476 -342.829 -226.349 -47.2591 -128.161 -172.134 PRESSAVG: 41737000 15.0563 7.55678 -36.6588 7.55678 12.2315 54.7125 -36.6588 54.7125 -3.70666 GPRESSAVG: 41737000 15.2991 6.69607 -36.3471 7.51847 12.1257 55.698 -38.5943 52.9058 -3.87351 TIMING: 41737000 CPU: 28275.5, 0.00938274/step Wall: 28275.5, 0.00938274/step, 21.536 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41737000 1941.0639 10332.7394 6864.3543 83.9390 -81284.7903 419.2402 0.0000 0.0000 24218.6889 -37424.7646 307.7742 -61643.4534 -37243.3962 308.8426 -394.9523 -367.1715 348441.7915 7.8604 7.8504 PRESSURE: 41737500 -440.482 -22.5324 50.0921 -22.5324 359.802 -488.405 50.0921 -488.405 -18.5368 GPRESSURE: 41737500 -392.795 24.4034 75.538 -37.1608 358.667 -369.538 -29.1417 -509.931 -29.0551 PRESSAVG: 41737500 91.2143 -8.93746 7.79535 -8.93746 -103.52 60.5504 7.79535 60.5504 26.2306 GPRESSAVG: 41737500 90.4905 -10.4385 7.5851 -9.32465 -103.664 59.3611 7.74443 62.7157 25.6632 TIMING: 41737500 CPU: 28280.2, 0.00935375/step Wall: 28280.2, 0.00935375/step, 21.4682 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41737500 1942.1956 10434.2079 6836.5538 87.7851 -81469.3344 602.8439 0.0000 0.0000 24129.1326 -37436.6154 306.6362 -61565.7480 -37262.6297 308.6910 -33.0723 -21.0610 349136.0212 4.6417 4.1631 PRESSURE: 41738000 270.76 -170.366 -540.4 -170.366 151.613 -25.9916 -540.4 -25.9916 463.817 GPRESSURE: 41738000 340.815 92.968 -474.709 -357.479 290.034 15.6095 -447.866 -61.0518 365.598 PRESSAVG: 41738000 82.1955 -14.9191 -22.532 -14.9191 -95.6506 -21.904 -22.532 -21.904 -16.9863 GPRESSAVG: 41738000 81.1404 -14.8645 -22.6677 -13.7883 -94.5675 -21.4507 -25.1132 -20.7872 -17.6784 TIMING: 41738000 CPU: 28284.9, 0.00934457/step Wall: 28284.9, 0.00934457/step, 21.4458 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41738000 1915.7464 10445.8741 6874.2081 82.4411 -81347.4700 615.0743 0.0000 0.0000 24194.9189 -37219.2071 307.4722 -61414.1260 -37041.7989 309.1131 295.3963 332.1489 349945.8219 -10.1471 -10.3685 PRESSURE: 41738500 -56.7345 8.38299 -199.302 8.38299 505.712 -168.379 -199.302 -168.379 -835.52 GPRESSURE: 41738500 -9.24745 131.569 -169.151 52.9457 520.507 -37.8543 -164.743 -243.165 -811.103 PRESSAVG: 41738500 72.6361 -16.5834 -25.3583 -16.5834 -78.9634 -22.5628 -25.3583 -22.5628 -17.9317 GPRESSAVG: 41738500 71.0738 -15.3812 -26.933 -17.3035 -79.1578 -22.0484 -24.8802 -21.5756 -16.8916 TIMING: 41738500 CPU: 28289.5, 0.00929394/step Wall: 28289.5, 0.00929394/step, 21.3283 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41738500 1902.6029 10489.5540 6847.2488 79.1342 -81160.6144 575.1860 0.0000 0.0000 24297.9777 -36968.9109 308.7819 -61266.8886 -36799.1531 309.8525 -128.8476 -99.9480 350868.3160 -8.0863 -8.3252 LDB: ============= START OF LOAD BALANCING ============== 28292 LDB: ============== END OF LOAD BALANCING =============== 28292 LDB: =============== DONE WITH MIGRATION ================ 28292 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28292.4 LDB: Largest compute 3084 load 0.044172 is 13.4% of average load 0.329010 LDB: Average compute 0.011238 is 3.4% of average load 0.329010 LDB: TIME 28292.4 LOAD: AVG 0.32901 MAX 0.355303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28292.4 LOAD: AVG 0.32901 MAX 0.355303 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28292.4 LOAD: AVG 0.32901 MAX 0.346498 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28292.4 LDB: =============== DONE WITH MIGRATION ================ 28292.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41739000 -24.6675 288.304 112.532 288.304 -37.6711 490.509 112.532 490.509 445.017 GPRESSURE: 41739000 -5.02119 192.422 178.196 206.573 -49.228 497.311 18.6588 358.06 468.603 PRESSAVG: 41739000 25.9953 9.70287 18.9848 9.70287 -18.1379 -31.2771 18.9848 -31.2771 -8.61116 GPRESSAVG: 41739000 25.8277 7.52162 20.3471 10.9257 -19.1561 -31.6806 18.2588 -30.734 -10.7884 TIMING: 41739000 CPU: 28294.2, 0.00934376/step Wall: 28294.2, 0.00934376/step, 21.4413 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41739000 1931.9752 10327.6494 6869.2146 90.3254 -81368.8992 728.0232 0.0000 0.0000 24377.1951 -37044.5163 309.7886 -61421.7114 -36871.5265 310.4363 127.5594 138.1179 349798.1389 -0.2513 -1.3723 PRESSURE: 41739500 -313.557 -289.983 -264.309 -289.983 229.093 -163.013 -264.309 -163.013 32.3237 GPRESSURE: 41739500 -215.132 -318.788 -134.423 -184.283 212.195 -298.985 -260.99 5.93869 -15.0102 PRESSAVG: 41739500 70.5484 -18.6007 -42.1695 -18.6007 -90.0384 -11.9876 -42.1695 -11.9876 29.2493 GPRESSAVG: 41739500 69.2146 -18.6012 -42.0424 -18.8769 -89.2341 -12.1608 -43.3575 -13.7491 27.9298 TIMING: 41739500 CPU: 28298.9, 0.00934929/step Wall: 28298.9, 0.00934929/step, 21.4527 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41739500 1962.5078 10393.5884 6895.0048 89.0559 -81284.7804 577.8275 0.0000 0.0000 24302.3629 -37064.4332 308.8376 -61366.7961 -36897.6275 310.3794 -17.3802 -5.9824 349461.3565 3.2531 2.6367 WRITING COORDINATES TO DCD FILE AT STEP 41740000 WRITING COORDINATES TO RESTART FILE AT STEP 41740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41740000 171.415 295.583 -80.5152 295.583 81.3783 64.4869 -80.5152 64.4869 -326.03 GPRESSURE: 41740000 90.2629 308.469 53.4837 168.137 100.943 -135.656 -29.1806 -51.3782 -203.54 PRESSAVG: 41740000 100.345 -28.1737 -3.24221 -28.1737 -75.5554 29.7362 -3.24221 29.7362 32.8437 GPRESSAVG: 41740000 99.3726 -26.7444 -2.37894 -27.5969 -75.1463 30.3958 -3.13352 31.4013 32.6821 TIMING: 41740000 CPU: 28303.6, 0.00953441/step Wall: 28303.6, 0.00953441/step, 21.8762 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41740000 1921.2641 10437.6086 6868.1942 86.4155 -81400.6131 535.7516 0.0000 0.0000 24754.9992 -36796.3799 314.5898 -61551.3791 -36617.7858 310.1884 -24.4121 -4.1115 347831.7461 19.2111 18.9694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41740000 LDB: ============= START OF LOAD BALANCING ============== 28307.1 LDB: ============== END OF LOAD BALANCING =============== 28307.1 LDB: =============== DONE WITH MIGRATION ================ 28307.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28307.5 LDB: Largest compute 1140 load 0.040765 is 12.3% of average load 0.330514 LDB: Average compute 0.011269 is 3.4% of average load 0.330514 LDB: TIME 28307.5 LOAD: AVG 0.330514 MAX 0.350595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28307.5 LOAD: AVG 0.330514 MAX 0.350595 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28307.5 LOAD: AVG 0.330514 MAX 0.348326 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28307.5 LDB: =============== DONE WITH MIGRATION ================ 28307.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41740500 218.041 350.803 58.3082 350.803 -69.3985 -72.198 58.3082 -72.198 60.8628 GPRESSURE: 41740500 225.474 441.863 -228.595 242.883 66.881 -53.1292 243.066 56.4522 31.2617 PRESSAVG: 41740500 77.41 -0.618852 34.1292 -0.618852 -42.3359 -29.1924 34.1292 -29.1924 20.2272 GPRESSAVG: 41740500 77.2354 0.262824 33.5396 0.437871 -41.7872 -30.3291 34.7658 -27.5889 20.4503 TIMING: 41740500 CPU: 28308.4, 0.00951821/step Wall: 28308.4, 0.00951822/step, 21.8377 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41740500 1914.7747 10441.0136 6833.2098 93.5697 -81489.2406 580.3100 0.0000 0.0000 24610.7205 -37015.6422 312.7562 -61626.3627 -36836.2291 311.1779 69.8351 107.8724 348788.1468 18.4338 18.6328 PRESSURE: 41741000 -220.334 87.4565 81.7582 87.4565 -159.917 -368.071 81.7582 -368.071 205.37 GPRESSURE: 41741000 -184.815 153.014 13.1845 -10.686 -96.808 -436.848 61.3729 -290.629 227.954 PRESSAVG: 41741000 1.36708 -32.834 52.5284 -32.834 -54.4454 -25.5657 52.5284 -25.5657 24.1606 GPRESSAVG: 41741000 -0.238999 -34.451 50.6908 -34.8929 -53.4276 -25.0385 52.6058 -25.2805 25.1066 TIMING: 41741000 CPU: 28313.1, 0.00936568/step Wall: 28313.1, 0.00936568/step, 21.4864 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41741000 1884.7197 10204.2468 6860.5196 95.2034 -81057.4611 570.6040 0.0000 0.0000 24386.0424 -37056.1253 309.9010 -61442.1676 -36866.3029 310.7744 -58.2936 -17.8896 351476.7857 -9.6393 -9.5200 PRESSURE: 41741500 289.541 -234.02 -81.6563 -234.02 -270.105 154.511 -81.6563 154.511 64.383 GPRESSURE: 41741500 458.225 -266.156 -127.762 -163.121 -400.042 252.491 -25.3197 120.511 72.5029 PRESSAVG: 41741500 84.6973 -9.41857 -35.8666 -9.41857 -56.3196 -27.2792 -35.8666 -27.2792 13.8479 GPRESSAVG: 41741500 85.2555 -10.1357 -34.4965 -9.49082 -56.2333 -27.8808 -36.5624 -26.8426 14.7552 TIMING: 41741500 CPU: 28317.7, 0.0093052/step Wall: 28317.7, 0.0093052/step, 21.3464 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41741500 1868.6874 10442.7528 6848.9319 81.5550 -81637.6557 668.3030 0.0000 0.0000 24411.2978 -37316.1279 310.2219 -61727.4256 -37145.3782 309.4825 27.9394 43.5621 349602.9984 14.0752 14.5925 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 1404 load 0.042375 is 12.9% of average load 0.329408 LDB: Average compute 0.011277 is 3.4% of average load 0.329408 LDB: TIME 28322.5 LOAD: AVG 0.329408 MAX 0.362381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28322.5 LOAD: AVG 0.329408 MAX 0.362381 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28322.5 LOAD: AVG 0.329408 MAX 0.346829 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28322.5 LDB: =============== DONE WITH MIGRATION ================ 28322.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41742000 -364.604 265.581 15.8841 265.581 -856.734 116.978 15.8841 116.978 -137.651 GPRESSURE: 41742000 -385.24 365.917 -2.72619 203.198 -754.373 177.481 -54.0782 40.8939 -162.676 PRESSAVG: 41742000 108.961 -80.5726 29.919 -80.5726 -99.6769 1.54906 29.919 1.54906 19.037 GPRESSAVG: 41742000 107.651 -79.3498 31.5396 -81.5647 -98.8312 1.54447 27.495 1.55289 18.9754 TIMING: 41742000 CPU: 28322.4, 0.00936713/step Wall: 28322.4, 0.00936713/step, 21.4872 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41742000 1876.5891 10431.2868 6867.7616 91.2001 -81661.2054 509.7895 0.0000 0.0000 24649.0663 -37235.5121 313.2435 -61884.5784 -37052.7275 309.1648 -452.9964 -434.0965 351381.2418 9.4404 9.2649 PRESSURE: 41742500 -221.163 84.6521 141.572 84.6521 618.611 89.345 141.572 89.345 -238.781 GPRESSURE: 41742500 -253.52 107.776 89.4074 70.1335 600.595 132.709 436.134 77.0688 -128.726 PRESSAVG: 41742500 2.07564 -59.3795 -44.6699 -59.3795 -9.72002 -6.715 -44.6699 -6.715 -6.1393 GPRESSAVG: 41742500 1.95549 -59.0978 -44.8631 -60.7743 -10.5644 -6.63401 -44.3712 -8.74471 -6.09264 TIMING: 41742500 CPU: 28327.1, 0.0093019/step Wall: 28327.1, 0.0093019/step, 21.3362 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41742500 1903.0472 10370.2223 6837.1346 113.1003 -81342.3892 508.1768 0.0000 0.0000 24287.4155 -37323.2925 308.6476 -61610.7080 -37148.0456 309.5576 52.8889 72.7832 349827.1275 -4.5946 -4.9005 PRESSURE: 41743000 -101.94 -320.734 257.594 -320.734 -443.869 -42.7078 257.594 -42.7078 -817.846 GPRESSURE: 41743000 -271.529 -425.855 209.204 -242.464 -344.305 -253.549 140.099 61.069 -671.562 PRESSAVG: 41743000 -13.9631 -41.4334 -19.7844 -41.4334 3.80629 0.352162 -19.7844 0.352162 -4.91042 GPRESSAVG: 41743000 -15.147 -44.5875 -19.0354 -38.6876 3.69979 -0.920288 -20.4314 2.15 -5.90944 TIMING: 41743000 CPU: 28331.7, 0.00932979/step Wall: 28331.7, 0.00932979/step, 21.3989 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41743000 1920.6684 10474.0442 6811.3150 87.3615 -81474.6280 534.8247 0.0000 0.0000 24429.6441 -37216.7701 310.4551 -61646.4142 -37040.1349 309.3955 -454.5520 -429.1319 349570.5840 -5.0224 -5.7856 LDB: ============= START OF LOAD BALANCING ============== 28337 LDB: ============== END OF LOAD BALANCING =============== 28337 LDB: =============== DONE WITH MIGRATION ================ 28337 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28337.4 LDB: Largest compute 1140 load 0.040642 is 12.3% of average load 0.330242 LDB: Average compute 0.011273 is 3.4% of average load 0.330242 LDB: TIME 28337.4 LOAD: AVG 0.330242 MAX 0.358581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28337.4 LOAD: AVG 0.330242 MAX 0.358581 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28337.4 LOAD: AVG 0.330242 MAX 0.347783 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28337.4 LDB: =============== DONE WITH MIGRATION ================ 28337.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41743500 486.902 3.60516 182.844 3.60516 -253.377 -153.087 182.844 -153.087 -473.578 GPRESSURE: 41743500 457.568 -34.949 164.488 53.017 -209.152 -8.86854 -4.03006 -134.686 -445.219 PRESSAVG: 41743500 72.7532 27.9621 -31.983 27.9621 -90.7389 54.9235 -31.983 54.9235 45.1102 GPRESSAVG: 41743500 73.4943 29.8514 -31.8849 27.4758 -90.9201 57.6916 -30.0285 55.6071 44.8895 TIMING: 41743500 CPU: 28336.4, 0.00940295/step Wall: 28336.4, 0.00940295/step, 21.5654 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41743500 1860.5681 10346.1114 6858.6515 77.3205 -81174.2155 377.5726 0.0000 0.0000 24264.5039 -37389.4875 308.3565 -61653.9914 -37202.8219 309.7871 -80.0180 -65.6009 349713.8968 9.0415 9.1546 PRESSURE: 41744000 -320.335 -397.759 -128.955 -397.759 381.334 -70.6052 -128.955 -70.6052 -98.3458 GPRESSURE: 41744000 -251.506 -407.572 -177.046 -268.736 380.198 40.4205 -146.617 -74.5563 14.1491 PRESSAVG: 41744000 22.6672 -10.0652 17.5884 -10.0652 -9.66456 6.23494 17.5884 6.23494 -21.1802 GPRESSAVG: 41744000 18.9528 -11.2885 16.8171 -10.4342 -9.36486 5.1926 18.5151 3.67662 -20.0687 TIMING: 41744000 CPU: 28341.1, 0.00932132/step Wall: 28341.1, 0.00932132/step, 21.3769 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41744000 1873.7279 10344.5316 6869.6068 91.7433 -81279.5617 531.8411 0.0000 0.0000 24415.7132 -37152.3978 310.2781 -61568.1111 -36975.3047 309.5670 -12.4489 47.6136 349703.5331 -2.7259 -3.4936 PRESSURE: 41744500 -317.317 227.928 512.564 227.928 -138.801 15.2323 512.564 15.2323 -474.158 GPRESSURE: 41744500 -239.898 132.676 568.122 78.268 6.60065 131.175 406.111 32.5462 -550.237 PRESSAVG: 41744500 -26.3599 -62.9642 34.5005 -62.9642 41.9849 -13.4586 34.5005 -13.4586 -15.6714 GPRESSAVG: 41744500 -26.0924 -64.1564 35.965 -63.5701 41.8435 -11.8991 33.9231 -11.8188 -15.5465 TIMING: 41744500 CPU: 28345.7, 0.0093132/step Wall: 28345.7, 0.00931319/step, 21.357 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41744500 1934.4057 10415.0972 6860.1848 86.7415 -80967.0676 378.9310 0.0000 0.0000 24443.7959 -36847.9116 310.6349 -61291.7074 -36677.7522 309.6437 -310.0916 -261.1783 349586.3506 -0.0154 0.0682 LDB: ============= START OF LOAD BALANCING ============== 28351.9 LDB: ============== END OF LOAD BALANCING =============== 28351.9 LDB: =============== DONE WITH MIGRATION ================ 28352 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28352.3 LDB: Largest compute 3084 load 0.040206 is 12.2% of average load 0.328811 LDB: Average compute 0.011296 is 3.4% of average load 0.328811 LDB: TIME 28352.3 LOAD: AVG 0.328811 MAX 0.353055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28352.3 LOAD: AVG 0.328811 MAX 0.353055 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28352.3 LOAD: AVG 0.328811 MAX 0.346635 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28352.3 LDB: =============== DONE WITH MIGRATION ================ 28352.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41745000 WRITING COORDINATES TO RESTART FILE AT STEP 41745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41745000 -368.141 -421.324 139.615 -421.324 -225.428 -42.4078 139.615 -42.4078 320.029 GPRESSURE: 41745000 -302.81 -416.055 -32.0656 -348.601 -296.95 -34.1329 112.514 60.7493 371.116 PRESSAVG: 41745000 -13.804 -21.8828 -21.0985 -21.8828 97.2997 10.6393 -21.0985 10.6393 8.9069 GPRESSAVG: 41745000 -12.665 -20.7289 -20.3234 -20.1238 97.2126 10.6615 -19.9455 12.7828 8.77944 TIMING: 41745000 CPU: 28350.5, 0.00944268/step Wall: 28350.5, 0.00944268/step, 21.6526 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41745000 1872.9562 10461.3741 6852.3613 95.1579 -80852.3912 260.8287 0.0000 0.0000 24497.2085 -36812.5045 311.3137 -61309.7130 -36623.5139 311.3483 -91.1801 -76.2146 350329.4901 30.8009 31.1090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41745000 PRESSURE: 41745500 324.174 34.8402 -293.359 34.8402 344.644 9.50724 -293.359 9.50724 -123.906 GPRESSURE: 41745500 380.343 41.1524 -218.598 -56.7921 300.317 71.3888 -294.362 140.404 -34.3263 PRESSAVG: 41745500 -4.79522 -36.8529 -65.4302 -36.8529 -27.2475 -35.1369 -65.4302 -35.1369 -9.16825 GPRESSAVG: 41745500 -5.38401 -36.3965 -64.1827 -37.7027 -26.8052 -35.2732 -64.8935 -37.8889 -10.2451 TIMING: 41745500 CPU: 28355.1, 0.00928286/step Wall: 28355.1, 0.00928286/step, 21.2848 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41745500 1876.7640 10334.6973 6805.7943 100.0185 -81472.2386 680.4292 0.0000 0.0000 24569.2401 -37105.2952 312.2291 -61674.5353 -36919.7577 310.5734 181.6372 215.4445 349987.7506 -13.7370 -14.1448 PRESSURE: 41746000 46.3283 -79.662 -133.197 -79.662 119.812 -69.112 -133.197 -69.112 121.204 GPRESSURE: 41746000 142.223 105.392 -183.915 68.9327 101.295 144.586 -137.528 -135.98 73.311 PRESSAVG: 41746000 -71.5253 -54.8974 44.6005 -54.8974 75.6553 -2.46573 44.6005 -2.46573 -26.9425 GPRESSAVG: 41746000 -72.4168 -56.9312 43.3131 -55.2752 76.1434 -3.1299 44.5306 -1.39323 -27.539 TIMING: 41746000 CPU: 28359.8, 0.00930439/step Wall: 28359.8, 0.00930438/step, 21.3329 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41746000 1927.1868 10452.9149 6821.7943 83.5339 -81064.2470 508.7655 0.0000 0.0000 24442.5691 -36827.4826 310.6193 -61270.0516 -36655.1542 310.7309 95.7814 105.6094 350182.9028 -7.6042 -7.9375 PRESSURE: 41746500 -190.842 -9.30472 39.1636 -9.30472 -275.151 101.605 39.1636 101.605 -478.841 GPRESSURE: 41746500 -235.801 -105.844 44.1531 -23.8327 -237.017 165.091 -5.94243 15.7511 -441.111 PRESSAVG: 41746500 45.8543 24.9581 4.65749 24.9581 10.8547 11.0402 4.65749 11.0402 -17.8253 GPRESSAVG: 41746500 46.115 22.6687 2.56825 23.393 12.4141 12.3572 6.10917 12.0394 -16.6136 TIMING: 41746500 CPU: 28364.4, 0.00935636/step Wall: 28364.4, 0.00935637/step, 21.4508 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41746500 1913.7840 10456.0198 6858.0969 94.0438 -81360.5219 511.4938 0.0000 0.0000 24503.3885 -37023.6949 311.3923 -61527.0835 -36843.0451 311.6170 -314.9448 -304.6431 350433.9530 12.9613 13.9718 LDB: ============= START OF LOAD BALANCING ============== 28366.9 LDB: ============== END OF LOAD BALANCING =============== 28366.9 LDB: =============== DONE WITH MIGRATION ================ 28366.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28367.3 LDB: Largest compute 1184 load 0.043265 is 13.1% of average load 0.329840 LDB: Average compute 0.011260 is 3.4% of average load 0.329840 LDB: TIME 28367.3 LOAD: AVG 0.32984 MAX 0.35681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28367.3 LOAD: AVG 0.32984 MAX 0.35681 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28367.3 LOAD: AVG 0.32984 MAX 0.347327 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28367.3 LDB: =============== DONE WITH MIGRATION ================ 28367.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41747000 -194.283 188.709 524.349 188.709 -127.443 321.684 524.349 321.684 55.5001 GPRESSURE: 41747000 -165.633 62.4759 404.752 98.2645 -88.2423 156.854 489.216 186.176 68.8113 PRESSAVG: 41747000 25.448 -60.8237 14.7028 -60.8237 -17.9772 -27.0119 14.7028 -27.0119 -33.3625 GPRESSAVG: 41747000 26.4721 -62.8237 14.2023 -62.1887 -18.6517 -26.2417 14.3571 -26.9572 -33.3459 TIMING: 41747000 CPU: 28369.1, 0.00935638/step Wall: 28369.1, 0.00935638/step, 21.4495 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41747000 1970.2899 10356.2659 6766.3047 84.9807 -81188.3184 549.7584 0.0000 0.0000 24521.7139 -36939.0048 311.6251 -61460.7187 -36758.1898 311.0186 -88.7421 -61.6881 350595.2412 -8.6306 -8.5085 PRESSURE: 41747500 -458.654 -349.054 -71.2548 -349.054 -348.198 275.379 -71.2548 275.379 515.142 GPRESSURE: 41747500 -342.955 -358.709 -51.0922 -335.449 -380.764 123.121 -238.899 344.08 483.192 PRESSAVG: 41747500 -17.4208 -3.57078 13.795 -3.57078 -1.80925 39.9162 13.795 39.9162 30.6409 GPRESSAVG: 41747500 -16.6908 -3.86923 15.6033 -4.40639 -0.8853 40.1344 12.0028 39.535 32.2234 TIMING: 41747500 CPU: 28373.8, 0.00929099/step Wall: 28373.8, 0.00929099/step, 21.2983 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41747500 1970.4186 10319.5158 6824.5533 96.7085 -81320.6246 538.9232 0.0000 0.0000 24384.8246 -37185.6806 309.8855 -61570.5052 -37002.7867 311.2788 -97.2365 -80.1757 350914.2981 3.8036 4.8824 PRESSURE: 41748000 226.083 -366.314 33.8905 -366.314 56.329 201.073 33.8905 201.073 148.249 GPRESSURE: 41748000 194.614 -365.877 188.536 -393.893 64.3452 -27.0872 27.0597 152.374 154.389 PRESSAVG: 41748000 -8.89077 -75.1214 -47.2858 -75.1214 -26.559 -17.4948 -47.2858 -17.4948 0.135807 GPRESSAVG: 41748000 -9.86876 -73.3957 -49.3406 -74.6504 -25.9356 -18.4642 -46.6748 -17.1059 0.0810486 TIMING: 41748000 CPU: 28378.4, 0.00929454/step Wall: 28378.4, 0.00929454/step, 21.3052 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41748000 1987.3352 10441.5837 6807.3840 84.0935 -81495.3406 729.9958 0.0000 0.0000 24384.2070 -37060.7415 309.8777 -61444.9485 -36879.0783 310.3856 143.5537 137.7826 351235.0748 -11.7713 -11.9078 LDB: ============= START OF LOAD BALANCING ============== 28381.8 LDB: ============== END OF LOAD BALANCING =============== 28381.8 LDB: =============== DONE WITH MIGRATION ================ 28381.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28382.2 LDB: Largest compute 3084 load 0.043402 is 13.2% of average load 0.329290 LDB: Average compute 0.011266 is 3.4% of average load 0.329290 LDB: TIME 28382.2 LOAD: AVG 0.32929 MAX 0.36175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28382.2 LOAD: AVG 0.32929 MAX 0.36175 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28382.2 LOAD: AVG 0.32929 MAX 0.346964 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28382.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28382.2 PRESSURE: 41748500 -174.183 26.5128 73.3309 26.5128 -143.245 25.0594 73.3309 25.0594 -76.0457 GPRESSURE: 41748500 -282.71 116.1 124.317 170.806 -29.7137 -38.5344 -18.5807 -51.128 19.3987 PRESSAVG: 41748500 73.5508 -90.7503 -8.75891 -90.7503 -34.6881 34.1389 -8.75891 34.1389 17.7947 GPRESSAVG: 41748500 72.6525 -92.1627 -8.68933 -89.6827 -32.7792 32.527 -8.37336 36.8553 17.1376 TIMING: 41748500 CPU: 28383.1, 0.00937049/step Wall: 28383.1, 0.00937049/step, 21.4779 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41748500 1936.7552 10373.2151 6839.3374 98.0913 -81547.6947 516.9753 0.0000 0.0000 24374.4931 -37408.8272 309.7542 -61783.3203 -37236.1308 309.9270 -131.1579 -97.6750 349473.0627 18.8858 19.0036 PRESSURE: 41749000 228.672 15.0337 228.111 15.0337 157.274 -262.036 228.111 -262.036 -310.086 GPRESSURE: 41749000 340.537 41.7655 54.9036 -151.27 -40.8235 -141.164 151.568 -44.3651 -217.641 PRESSAVG: 41749000 12.9152 -64.0757 29.9462 -64.0757 -32.6454 17.482 29.9462 17.482 -28.988 GPRESSAVG: 41749000 11.4192 -65.5801 29.495 -63.0837 -32.8227 19.4332 29.4932 16.9487 -27.3621 TIMING: 41749000 CPU: 28387.7, 0.00930258/step Wall: 28387.7, 0.00930259/step, 21.321 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41749000 1877.5717 10353.4243 6793.7775 96.7748 -81469.4839 521.1755 0.0000 0.0000 24276.1984 -37550.5618 308.5051 -61826.7602 -37373.3917 309.3680 25.2866 27.3577 349989.1330 -16.2394 -16.2552 PRESSURE: 41749500 -312.025 -144.14 149.761 -144.14 61.2402 156.134 149.761 156.134 -212.004 GPRESSURE: 41749500 -235.134 118.561 263.524 -127.974 65.4569 130.749 204.382 162.082 -214.863 PRESSAVG: 41749500 20.9009 -59.5275 30.3744 -59.5275 32.8555 -14.1173 30.3744 -14.1173 15.1714 GPRESSAVG: 41749500 19.9426 -59.7487 30.7142 -58.9146 34.7418 -13.6338 32.211 -14.6778 14.1986 TIMING: 41749500 CPU: 28392.4, 0.00930128/step Wall: 28392.4, 0.00930128/step, 21.3167 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41749500 1861.8002 10585.7798 6884.2711 86.1074 -81631.4998 609.8357 0.0000 0.0000 24365.9442 -37237.7614 309.6456 -61603.7056 -37061.9849 309.3614 -154.2629 -128.1801 349063.1196 22.9759 22.9610 LDB: ============= START OF LOAD BALANCING ============== 28396.7 LDB: ============== END OF LOAD BALANCING =============== 28396.7 LDB: =============== DONE WITH MIGRATION ================ 28396.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28397.1 LDB: Largest compute 656 load 0.040326 is 12.3% of average load 0.328961 LDB: Average compute 0.011227 is 3.4% of average load 0.328961 LDB: TIME 28397.1 LOAD: AVG 0.328961 MAX 0.350549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28397.1 LOAD: AVG 0.328961 MAX 0.350549 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28397.1 LOAD: AVG 0.328961 MAX 0.345765 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28397.1 LDB: =============== DONE WITH MIGRATION ================ 28397.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41750000 WRITING COORDINATES TO RESTART FILE AT STEP 41750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41750000 101.989 158.385 141.25 158.385 93.9293 156.492 141.25 156.492 492.022 GPRESSURE: 41750000 278.897 247.439 224.356 -70.2355 -116.183 246.88 -6.02616 74.1911 535.538 PRESSAVG: 41750000 -31.5084 -37.5081 1.14565 -37.5081 21.7024 -0.481287 1.14565 -0.481287 17.2606 GPRESSAVG: 41750000 -31.1925 -37.7212 0.145924 -38.4624 20.5453 -0.408104 0.251359 -0.211505 17.4014 TIMING: 41750000 CPU: 28397.1, 0.00932472/step Wall: 28397.1, 0.00932472/step, 21.3692 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41750000 1813.6214 10334.5930 6824.2077 90.3371 -81769.4989 672.5618 0.0000 0.0000 24334.5317 -37699.6462 309.2464 -62034.1779 -37519.5474 309.1207 229.3135 232.7508 349713.7327 2.4849 2.2514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41750000 PRESSURE: 41750500 314.33 85.2083 -196.363 85.2083 250.806 -43.8899 -196.363 -43.8899 237.215 GPRESSURE: 41750500 277.537 51.1737 -163.856 103.574 336.881 131.418 -201.647 -108.72 268.713 PRESSAVG: 41750500 -39.9258 -30.4386 -39.1739 -30.4386 0.866162 9.23578 -39.1739 9.23578 -8.48198 GPRESSAVG: 41750500 -40.8467 -30.5828 -38.3528 -29.8992 2.03402 10.0786 -38.7545 8.85351 -10.208 TIMING: 41750500 CPU: 28401.7, 0.00923686/step Wall: 28401.7, 0.00923686/step, 21.1665 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41750500 1902.2857 10520.7902 6832.4426 100.6896 -81874.3624 839.6459 0.0000 0.0000 24475.8040 -37202.7044 311.0417 -61678.5084 -37024.4209 308.9226 267.4505 294.3769 348817.2652 -15.8472 -16.3402 PRESSURE: 41751000 -281.005 212.618 -301.716 212.618 7.83491 -245.627 -301.716 -245.627 -210.38 GPRESSURE: 41751000 -233.42 113.567 -289.245 300.727 -26.9133 -156.545 -202.88 -372.312 -173.549 PRESSAVG: 41751000 51.9874 -34.9695 -4.10657 -34.9695 5.33273 23.945 -4.10657 23.945 12.3422 GPRESSAVG: 41751000 51.7769 -36.0322 -4.49703 -32.8582 5.48109 23.5321 -4.16961 26.0171 14.3724 TIMING: 41751000 CPU: 28406.3, 0.00927411/step Wall: 28406.3, 0.00927411/step, 21.2506 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41751000 1928.8123 10446.6516 6805.8855 93.9971 -81223.1497 392.8038 0.0000 0.0000 24493.7540 -37061.2455 311.2698 -61554.9995 -36879.2921 310.0951 -161.1834 -144.6273 350290.0378 23.2208 23.8768 LDB: ============= START OF LOAD BALANCING ============== 28411.6 LDB: ============== END OF LOAD BALANCING =============== 28411.6 LDB: =============== DONE WITH MIGRATION ================ 28411.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28411.9 LDB: Largest compute 1338 load 0.041309 is 12.6% of average load 0.328442 LDB: Average compute 0.011232 is 3.4% of average load 0.328442 LDB: TIME 28411.9 LOAD: AVG 0.328442 MAX 0.361436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28411.9 LOAD: AVG 0.328442 MAX 0.361436 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28412 LOAD: AVG 0.328442 MAX 0.346099 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28412 LDB: =============== DONE WITH MIGRATION ================ 28412 Info: useSync: 1 useProxySync: 0 PRESSURE: 41751500 -355.168 -135.373 36.6887 -135.373 1121.03 189.558 36.6887 189.558 -125.917 GPRESSURE: 41751500 -264.375 -197.325 81.1667 -172.728 1094.01 125.744 30.4277 170.852 -171.5 PRESSAVG: 41751500 -25.6365 19.5277 0.678948 19.5277 -4.03537 -41.8649 0.678948 -41.8649 -16.2807 GPRESSAVG: 41751500 -27.4208 19.8393 -0.0479218 17.1381 -4.44926 -42.9566 1.3579 -43.3329 -16.0693 TIMING: 41751500 CPU: 28411, 0.00930331/step Wall: 28411, 0.00930331/step, 21.3162 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41751500 1909.3924 10323.9129 6855.2644 86.0145 -81632.6491 689.8872 0.0000 0.0000 24380.1307 -37388.0471 309.8259 -61768.1777 -37203.1973 309.4913 213.3159 219.3777 349749.7353 -15.3175 -15.9798 PRESSURE: 41752000 90.2287 86.8934 43.0257 86.8934 121.297 -108.292 43.0257 -108.292 -468.394 GPRESSURE: 41752000 41.7263 -43.3184 22.8643 137.268 61.0159 -20.8253 -34.3184 -305.022 -351.948 PRESSAVG: 41752000 -69.1683 12.1774 27.7972 12.1774 -3.18354 -19.2812 27.7972 -19.2812 6.68283 GPRESSAVG: 41752000 -70.2339 12.652 26.8902 10.6623 -3.32391 -18.7478 27.5134 -17.0768 5.72121 TIMING: 41752000 CPU: 28415.6, 0.00925783/step Wall: 28415.6, 0.00925783/step, 21.2107 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41752000 1873.6304 10523.8380 6852.9178 92.3868 -81364.3289 792.2449 0.0000 0.0000 24227.5024 -37001.8086 307.8863 -61229.3110 -36828.2186 309.2029 -85.6225 -83.0687 351354.5112 -21.8897 -22.6122 PRESSURE: 41752500 -138.828 98.4585 -253.91 98.4585 442.243 -49.222 -253.91 -49.222 355.751 GPRESSURE: 41752500 -88.9505 157.806 -243.485 205.856 366.238 -193.028 -176.374 -129.614 440.715 PRESSAVG: 41752500 -36.5495 -14.4949 -2.04719 -14.4949 2.42783 -38.1941 -2.04719 -38.1941 14.9051 GPRESSAVG: 41752500 -37.5336 -12.3645 -1.41217 -13.0146 2.51508 -39.1647 -0.0951039 -38.6535 16.0477 TIMING: 41752500 CPU: 28420.3, 0.00930783/step Wall: 28420.3, 0.00930783/step, 21.324 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41752500 1903.4470 10340.8678 6827.9722 87.2482 -81655.2801 827.0980 0.0000 0.0000 24307.0558 -37361.5911 308.8972 -61668.6469 -37188.6262 309.3703 219.7220 239.3343 350786.7896 -6.4055 -6.3236 LDB: ============= START OF LOAD BALANCING ============== 28426.5 LDB: ============== END OF LOAD BALANCING =============== 28426.5 LDB: =============== DONE WITH MIGRATION ================ 28426.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28426.8 LDB: Largest compute 3084 load 0.040580 is 12.3% of average load 0.328874 LDB: Average compute 0.011234 is 3.4% of average load 0.328874 LDB: TIME 28426.8 LOAD: AVG 0.328874 MAX 0.355217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28426.8 LOAD: AVG 0.328874 MAX 0.355217 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28426.8 LOAD: AVG 0.328874 MAX 0.345848 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28426.8 LDB: =============== DONE WITH MIGRATION ================ 28426.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41753000 -73.6635 -380.212 -26.5637 -380.212 -295.64 124.421 -26.5637 124.421 45.5419 GPRESSURE: 41753000 -96.6138 -266.631 -66.0277 -376.175 -155.678 16.3717 -53.2563 51.6507 -27.0303 PRESSAVG: 41753000 -3.26989 25.4404 -7.6548 25.4404 -19.3036 -7.82177 -7.6548 -7.82177 15.6189 GPRESSAVG: 41753000 -2.84954 24.8404 -7.51271 25.4116 -19.2274 -8.62309 -8.86344 -8.19887 14.1185 TIMING: 41753000 CPU: 28424.9, 0.00936605/step Wall: 28424.9, 0.00936605/step, 21.4561 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41753000 1869.6958 10246.7505 6813.0294 91.4509 -81255.0246 496.8368 0.0000 0.0000 24423.1778 -37314.0834 310.3729 -61737.2612 -37127.5289 308.9159 -107.9207 -93.1075 349954.0035 -2.3182 -2.6528 PRESSURE: 41753500 -137.211 114.82 41.341 114.82 -6.75971 237.205 41.341 237.205 -84.8117 GPRESSURE: 41753500 -112.067 -61.752 86.432 108.227 -14.0948 308.171 120.671 420.906 -83.5915 PRESSAVG: 41753500 -35.4009 47.6777 55.505 47.6777 25.3866 -20.278 55.505 -20.278 -0.0710269 GPRESSAVG: 41753500 -33.6028 49.0947 56.3394 47.6445 24.3033 -18.0449 55.4699 -21.26 -1.20745 TIMING: 41753500 CPU: 28429.6, 0.00925157/step Wall: 28429.6, 0.00925157/step, 21.1925 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41753500 1877.5044 10363.4150 6853.6699 88.6227 -81548.4956 679.0658 0.0000 0.0000 24354.1281 -37332.0897 309.4954 -61686.2177 -37156.7892 308.8296 -76.2607 -69.9177 350570.7738 -3.3618 -3.5023 PRESSURE: 41754000 99.3775 83.3108 218.114 83.3108 59.8258 204.338 218.114 204.338 113.003 GPRESSURE: 41754000 178.585 117.758 19.2969 226.861 61.275 200.977 299.235 275.776 119.991 PRESSAVG: 41754000 -27.0219 26.5595 -7.50577 26.5595 29.5065 7.44582 -7.50577 7.44582 -31.6886 GPRESSAVG: 41754000 -27.589 27.1441 -9.19968 25.5507 29.4626 8.66405 -8.9261 8.81191 -29.0345 TIMING: 41754000 CPU: 28434.2, 0.00929917/step Wall: 28434.2, 0.00929917/step, 21.3003 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41754000 1815.0780 10312.2347 6821.9349 81.9135 -81222.2378 451.0993 0.0000 0.0000 24331.2715 -37408.7058 309.2050 -61739.9773 -37223.5875 309.0693 90.7356 119.9505 349585.7573 -9.7347 -9.0536 PRESSURE: 41754500 248.767 128.568 -78.5021 128.568 -6.5793 543.189 -78.5021 543.189 10.9181 GPRESSURE: 41754500 229.476 101.438 32.4954 114.824 -24.125 447.499 -35.2019 369.687 34.6675 PRESSAVG: 41754500 14.7011 21.9352 22.7656 21.9352 -30.3276 69.1885 22.7656 69.1885 14.2687 GPRESSAVG: 41754500 14.7929 22.7096 23.502 24.3174 -30.9691 67.1024 21.9255 69.9707 13.908 TIMING: 41754500 CPU: 28438.9, 0.00935149/step Wall: 28438.9, 0.00935149/step, 21.4188 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41754500 1884.3456 10357.3648 6881.2937 81.9689 -81349.4460 532.0127 0.0000 0.0000 24522.2992 -37090.1611 311.6326 -61612.4603 -36911.0549 309.2457 84.3687 80.0060 349496.1713 -0.4526 -0.7561 LDB: ============= START OF LOAD BALANCING ============== 28441.4 LDB: ============== END OF LOAD BALANCING =============== 28441.4 LDB: =============== DONE WITH MIGRATION ================ 28441.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28441.7 LDB: Largest compute 1576 load 0.040907 is 12.3% of average load 0.331557 LDB: Average compute 0.011294 is 3.4% of average load 0.331557 LDB: TIME 28441.7 LOAD: AVG 0.331557 MAX 0.361883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28441.7 LOAD: AVG 0.331557 MAX 0.361883 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28441.7 LOAD: AVG 0.331557 MAX 0.349113 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28441.7 LDB: =============== DONE WITH MIGRATION ================ 28441.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41755000 WRITING COORDINATES TO RESTART FILE AT STEP 41755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41755000 153.44 48.9783 -183.7 48.9783 171.264 -213.471 -183.7 -213.471 -300.633 GPRESSURE: 41755000 185.341 13.9506 -294.107 84.3143 96.9377 -279.973 -99.2241 -169.276 -198.517 PRESSAVG: 41755000 -13.2605 -8.2218 2.05247 -8.2218 21.0583 67.7223 2.05247 67.7223 -1.14837 GPRESSAVG: 41755000 -12.261 -7.3563 1.84266 -5.43715 21.893 68.2916 2.40895 65.9821 -0.720143 TIMING: 41755000 CPU: 28443.6, 0.00937272/step Wall: 28443.6, 0.00937271/step, 21.4661 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41755000 1914.3732 10306.5045 6826.0576 92.0572 -81636.6287 814.0374 0.0000 0.0000 24246.1044 -37437.4944 308.1227 -61683.5989 -37265.6745 308.9411 8.0233 27.9205 351213.0884 2.2165 2.9706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41755000 PRESSURE: 41755500 5.40036 285.295 -31.6034 285.295 -392.751 373.987 -31.6034 373.987 525.84 GPRESSURE: 41755500 49.6944 336.141 -1.6029 374.519 -356.592 337.49 90.379 327.555 483.068 PRESSAVG: 41755500 -41.4285 4.05023 27.9595 4.05023 48.1586 67.3203 27.9595 67.3203 -18.0722 GPRESSAVG: 41755500 -42.5488 3.19278 26.7094 0.967867 47.8793 69.817 29.0173 66.6731 -18.8255 TIMING: 41755500 CPU: 28448.2, 0.0092552/step Wall: 28448.2, 0.0092552/step, 21.1957 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41755500 1904.5154 10217.3033 6842.4008 84.7821 -81360.8991 513.3630 0.0000 0.0000 24392.3175 -37406.2171 309.9807 -61798.5345 -37224.7906 309.0280 46.1632 58.7232 348541.3344 -3.7807 -4.4983 PRESSURE: 41756000 336.425 -48.6702 321.757 -48.6702 -247.387 82.5179 321.757 82.5179 386.694 GPRESSURE: 41756000 314.706 197.156 221.228 -10.5217 -173.469 164.174 231.404 -36.508 411.997 PRESSAVG: 41756000 17.1871 -19.3407 63.0013 -19.3407 24.4761 -57.119 63.0013 -57.119 16.0544 GPRESSAVG: 41756000 17.2506 -18.3961 63.2834 -19.8242 25.2061 -57.0519 61.0153 -57.1358 16.9676 TIMING: 41756000 CPU: 28452.8, 0.00929352/step Wall: 28452.8, 0.00929353/step, 21.2822 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41756000 1945.2896 10416.2919 6841.3962 96.5826 -81862.6077 780.1412 0.0000 0.0000 24415.4759 -37367.4303 310.2750 -61782.9063 -37183.0208 309.6658 158.5773 184.4114 348438.4961 19.2392 19.8081 LDB: ============= START OF LOAD BALANCING ============== 28456.2 LDB: ============== END OF LOAD BALANCING =============== 28456.2 LDB: =============== DONE WITH MIGRATION ================ 28456.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28456.6 LDB: Largest compute 1338 load 0.041889 is 12.7% of average load 0.330285 LDB: Average compute 0.011299 is 3.4% of average load 0.330285 LDB: TIME 28456.6 LOAD: AVG 0.330285 MAX 0.352826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28456.6 LOAD: AVG 0.330285 MAX 0.352826 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28456.6 LOAD: AVG 0.330285 MAX 0.348146 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28456.6 LDB: =============== DONE WITH MIGRATION ================ 28456.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41756500 -338.545 -72.086 182.392 -72.086 -91.1421 93.5928 182.392 93.5928 -137.648 GPRESSURE: 41756500 -333.276 -97.7849 170.652 -28.2501 -94.7365 235.497 55.6859 -71.6223 -71.0233 PRESSAVG: 41756500 -0.328319 -54.8902 15.1831 -54.8902 -3.16918 -7.80566 15.1831 -7.80566 8.56764 GPRESSAVG: 41756500 -0.533573 -53.8598 14.0792 -53.125 -2.65423 -7.06292 15.7504 -9.77177 8.45237 TIMING: 41756500 CPU: 28457.5, 0.00926891/step Wall: 28457.5, 0.0092689/step, 21.2245 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41756500 1937.4269 10408.3924 6885.9913 90.4982 -81718.7109 712.0729 0.0000 0.0000 24325.2927 -37359.0366 309.1290 -61684.3293 -37187.1053 309.8201 -189.1117 -166.3454 348327.2770 1.6900 1.7549 PRESSURE: 41757000 -345.617 218.333 77.079 218.333 -165.72 -266.452 77.079 -266.452 77.8722 GPRESSURE: 41757000 -177.397 193.522 137.947 211.719 -256.557 -189.951 21.8893 -206.081 50.7794 PRESSAVG: 41757000 -20.79 -12.068 45.9185 -12.068 41.5463 -30.292 45.9185 -30.292 -11.5172 GPRESSAVG: 41757000 -21.3669 -12.482 46.8795 -12.1093 40.9842 -31.008 47.0899 -30.3025 -13.7489 TIMING: 41757000 CPU: 28462.1, 0.00926826/step Wall: 28462.1, 0.00926826/step, 21.2217 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41757000 1959.3118 10395.0283 6784.5418 83.2719 -81626.5992 539.8675 0.0000 0.0000 24354.1007 -37510.4771 309.4951 -61864.5779 -37340.2347 308.6965 -144.4883 -127.7248 348542.3058 3.0797 1.9561 PRESSURE: 41757500 -71.3309 194.23 -80.3508 194.23 -34.7242 -175.733 -80.3508 -175.733 380.11 GPRESSURE: 41757500 176.599 213.171 -34.9766 121.66 -154.879 -150.838 -174.631 57.1651 279.975 PRESSAVG: 41757500 -6.02851 56.1766 -19.2804 56.1766 11.409 -42.1119 -19.2804 -42.1119 2.77256 GPRESSAVG: 41757500 -5.55208 57.7053 -21.4891 56.554 10.6 -40.9341 -20.2819 -42.0329 1.31256 TIMING: 41757500 CPU: 28466.7, 0.00925871/step Wall: 28466.7, 0.00925871/step, 21.1986 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41757500 1942.2596 10346.8721 6863.0561 103.7938 -81702.4789 841.1477 0.0000 0.0000 24367.0139 -37238.3355 309.6592 -61605.3495 -37058.4046 308.9115 91.3516 100.5650 349749.2084 2.7177 2.1202 LDB: ============= START OF LOAD BALANCING ============== 28471.1 LDB: ============== END OF LOAD BALANCING =============== 28471.1 LDB: =============== DONE WITH MIGRATION ================ 28471.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28471.4 LDB: Largest compute 3084 load 0.041622 is 12.6% of average load 0.329070 LDB: Average compute 0.011247 is 3.4% of average load 0.329070 LDB: TIME 28471.5 LOAD: AVG 0.32907 MAX 0.360438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28471.5 LOAD: AVG 0.32907 MAX 0.360438 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28471.5 LOAD: AVG 0.32907 MAX 0.346596 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28471.5 LDB: =============== DONE WITH MIGRATION ================ 28471.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41758000 -419.986 -374.545 -30.1373 -374.545 138.986 272.487 -30.1373 272.487 -217.458 GPRESSURE: 41758000 -409.007 -232.589 9.20681 -181.16 129.167 121.185 -100.773 98.5244 -147.275 PRESSAVG: 41758000 31.344 1.88546 4.85983 1.88546 -9.26815 39.8678 4.85983 39.8678 21.0317 GPRESSAVG: 41758000 30.2462 0.616525 5.68998 1.94482 -9.34384 39.2269 4.89318 41.0402 21.8573 TIMING: 41758000 CPU: 28471.4, 0.0093484/step Wall: 28471.4, 0.0093484/step, 21.4026 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41758000 1905.8105 10459.2483 6890.4227 75.7638 -81389.7049 466.6579 0.0000 0.0000 24628.8131 -36962.9887 312.9862 -61591.8018 -36786.6583 311.8900 -166.1529 -142.3715 350678.9238 14.3692 14.2532 PRESSURE: 41758500 37.8464 76.2711 -45.4415 76.2711 -41.9616 212.221 -45.4415 212.221 -343.699 GPRESSURE: 41758500 131.003 19.8077 -1.84986 228.839 -144.3 136.69 178.241 214.133 -271.634 PRESSAVG: 41758500 -15.7272 15.7934 -7.90305 15.7934 -0.403476 -9.27998 -7.90305 -9.27998 -10.8802 GPRESSAVG: 41758500 -15.676 14.478 -7.88551 15.9586 -1.25439 -7.82392 -6.30563 -10.6233 -10.4631 TIMING: 41758500 CPU: 28476.1, 0.0092982/step Wall: 28476.1, 0.00929821/step, 21.2864 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41758500 1900.6523 10453.9663 6898.4956 89.1219 -81575.2664 700.0199 0.0000 0.0000 24528.9877 -37004.0227 311.7176 -61533.0104 -36831.8410 310.4966 -115.9380 -94.9771 349949.6577 -9.0036 -9.1312 PRESSURE: 41759000 961.034 -81.6491 138.418 -81.6491 275.733 106.288 138.418 106.288 -224.627 GPRESSURE: 41759000 921.278 -273.304 41.7952 -89.1204 190.214 156.095 192.266 35.8738 -36.1946 PRESSAVG: 41759000 10.7815 10.2587 -32.8295 10.2587 -6.0758 -22.7844 -32.8295 -22.7844 -26.0677 GPRESSAVG: 41759000 12.9241 11.9194 -31.4183 9.36669 -6.18089 -22.7726 -34.4196 -22.8046 -26.5467 TIMING: 41759000 CPU: 28480.7, 0.00926487/step Wall: 28480.7, 0.00926487/step, 21.2088 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41759000 1900.2613 10388.9529 6854.1176 98.8389 -81296.8712 564.0501 0.0000 0.0000 24370.8817 -37119.7687 309.7083 -61490.6504 -36940.6857 310.4548 337.3803 358.4325 349265.2144 -7.1207 -6.6012 LDB: ============= START OF LOAD BALANCING ============== 28485.9 LDB: ============== END OF LOAD BALANCING =============== 28485.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28485.9 LDB: ============= START OF LOAD BALANCING ============== 28486.3 LDB: Largest compute 1404 load 0.043322 is 13.1% of average load 0.329581 LDB: Average compute 0.011242 is 3.4% of average load 0.329581 LDB: TIME 28486.3 LOAD: AVG 0.329581 MAX 0.355801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28486.3 LOAD: AVG 0.329581 MAX 0.355801 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28486.3 LOAD: AVG 0.329581 MAX 0.347319 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28486.3 LDB: =============== DONE WITH MIGRATION ================ 28486.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41759500 -227.679 -188.318 342.141 -188.318 -295.69 32.2905 342.141 32.2905 107.37 GPRESSURE: 41759500 -20.0527 -205.68 289.937 -278.546 -184.193 49.4675 287.539 50.6786 -133.784 PRESSAVG: 41759500 5.25941 -13.3798 -6.3918 -13.3798 -75.9326 -27.9033 -6.3918 -27.9033 31.0834 GPRESSAVG: 41759500 5.619 -13.0485 -6.99216 -13.1952 -74.9895 -27.936 -6.56085 -27.8638 30.6975 TIMING: 41759500 CPU: 28485.4, 0.00931427/step Wall: 28485.4, 0.00931427/step, 21.3206 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41759500 1917.3431 10420.8631 6898.2697 88.4144 -81459.1287 628.8510 0.0000 0.0000 24378.5249 -37126.8625 309.8055 -61505.3874 -36955.5086 310.3863 -138.6662 -112.6768 350432.9318 -13.1966 -12.8910 WRITING COORDINATES TO DCD FILE AT STEP 41760000 WRITING COORDINATES TO RESTART FILE AT STEP 41760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41760000 -228.472 -156.594 -46.7862 -156.594 12.7294 -268.044 -46.7862 -268.044 -177.079 GPRESSURE: 41760000 -262.874 -240.294 -52.3074 -230.56 53.3031 -277.137 -269.483 -231.407 -123.125 PRESSAVG: 41760000 33.907 -37.8953 -30.0878 -37.8953 -29.6541 -32.6361 -30.0878 -32.6361 30.4544 GPRESSAVG: 41760000 33.2313 -37.9139 -28.4592 -39.1849 -31.1474 -31.6426 -29.5228 -31.7598 31.5661 TIMING: 41760000 CPU: 28490, 0.00927029/step Wall: 28490, 0.00927029/step, 21.2187 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41760000 1909.4070 10376.0874 6892.0673 93.9159 -81409.8872 688.7981 0.0000 0.0000 24387.6388 -37061.9726 309.9213 -61449.6114 -36884.7000 309.9036 -130.9406 -110.8987 349945.6704 11.5691 11.2167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41760000 PRESSURE: 41760500 -100.436 85.821 413.337 85.821 176.082 -105.442 413.337 -105.442 434.251 GPRESSURE: 41760500 106.812 -18.3496 424.74 -29.6779 99.3599 -242.215 405.312 -152.929 319.285 PRESSAVG: 41760500 -17.4946 32.872 22.8557 32.872 -38.1495 9.52695 22.8557 9.52695 -2.85003 GPRESSAVG: 41760500 -17.4322 33.1481 22.1598 30.6868 -36.3218 7.844 23.4496 10.8126 -2.83064 TIMING: 41760500 CPU: 28494.6, 0.00930981/step Wall: 28494.6, 0.00930981/step, 21.3078 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41760500 1923.3248 10349.9521 6830.9057 77.3226 -81366.5128 706.7422 0.0000 0.0000 24463.9241 -37014.3413 310.8907 -61478.2654 -36830.6320 310.1719 169.9656 175.1526 350857.9874 -19.4980 -18.8616 LDB: ============= START OF LOAD BALANCING ============== 28500.8 LDB: ============== END OF LOAD BALANCING =============== 28500.8 LDB: =============== DONE WITH MIGRATION ================ 28500.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28501.2 LDB: Largest compute 3083 load 0.041253 is 12.5% of average load 0.330473 LDB: Average compute 0.011258 is 3.4% of average load 0.330473 LDB: TIME 28501.2 LOAD: AVG 0.330473 MAX 0.35628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28501.2 LOAD: AVG 0.330473 MAX 0.35628 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28501.2 LOAD: AVG 0.330473 MAX 0.347139 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28501.2 LDB: =============== DONE WITH MIGRATION ================ 28501.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41761000 -48.4483 -160.82 -130.424 -160.82 -219.952 -324.51 -130.424 -324.51 536.238 GPRESSURE: 41761000 -6.63451 -76.4027 -132.369 -225.799 -145.979 -215.982 -29.2741 -234.797 502.827 PRESSAVG: 41761000 20.0553 25.149 -1.39576 25.149 5.24627 67.2443 -1.39576 67.2443 -36.382 GPRESSAVG: 41761000 18.9405 26.9811 -1.12924 25.0499 5.56667 69.088 -0.0963812 65.8473 -35.7952 TIMING: 41761000 CPU: 28499.3, 0.00936115/step Wall: 28499.3, 0.00936115/step, 21.424 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41761000 1920.3246 10392.0273 6824.6441 96.9366 -81391.8694 527.7977 0.0000 0.0000 24445.4818 -37184.6572 310.6564 -61630.1390 -37003.3289 310.5694 89.2791 116.7378 349737.6985 -3.6934 -3.7627 PRESSURE: 41761500 693.956 -146.766 139.572 -146.766 934.585 -100.515 139.572 -100.515 994.312 GPRESSURE: 41761500 595.854 -150.867 45.2132 -137.918 1110.46 -24.4058 183.736 -2.37 962.57 PRESSAVG: 41761500 31.4798 -78.5459 -46.5809 -78.5459 -58.9277 23.6334 -46.5809 23.6334 -25.5072 GPRESSAVG: 41761500 31.6038 -79.8291 -48.0976 -75.1301 -59.6448 24.8956 -45.9334 23.5272 -26.7908 TIMING: 41761500 CPU: 28504, 0.00930175/step Wall: 28504, 0.00930175/step, 21.2868 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41761500 1858.4503 10411.6375 6902.4308 89.9435 -81569.4525 799.0650 0.0000 0.0000 24409.3167 -37098.6087 310.1968 -61507.9254 -36926.6727 310.1885 874.2846 889.6265 349477.6172 -17.6517 -18.2773 PRESSURE: 41762000 173.582 -210.23 -129.714 -210.23 37.1269 108.451 -129.714 108.451 104.581 GPRESSURE: 41762000 231.007 -336.36 -192.954 -330.97 61.0054 266.298 -57.3836 67.5185 100.381 PRESSAVG: 41762000 9.32301 -2.80015 20.4328 -2.80015 -37.7257 -33.2329 20.4328 -33.2329 3.13692 GPRESSAVG: 41762000 7.93609 -3.67061 22.3755 -2.21988 -37.2015 -35.6621 19.8453 -31.3399 5.16032 TIMING: 41762000 CPU: 28508.6, 0.00930361/step Wall: 28508.6, 0.00930361/step, 21.2898 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41762000 1871.9469 10405.3070 6819.0273 97.4645 -81364.6451 691.3587 0.0000 0.0000 24426.8381 -37052.7026 310.4194 -61479.5407 -36870.5407 311.5971 105.0967 130.7978 350609.4595 -8.4219 -8.0350 PRESSURE: 41762500 407.458 283.661 -111.943 283.661 162.017 -150.827 -111.943 -150.827 -516.71 GPRESSURE: 41762500 626.552 332.167 -191.748 142.066 -10.217 -153.76 7.31698 -202.078 -483.128 PRESSAVG: 41762500 47.9583 -28.6483 35.3828 -28.6483 -62.1136 103.803 35.3828 103.803 8.6601 GPRESSAVG: 41762500 48.8984 -26.2547 34.5477 -26.9694 -60.9286 103.09 36.4483 102.267 9.36711 TIMING: 41762500 CPU: 28513.3, 0.0092955/step Wall: 28513.3, 0.0092955/step, 21.2699 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41762500 1910.7122 10447.7976 6839.2155 97.6852 -81379.8958 583.0812 0.0000 0.0000 24371.2872 -37130.1170 309.7135 -61501.4042 -36944.1043 309.9695 17.5885 44.4023 351103.9102 -1.8317 -0.8877 LDB: ============= START OF LOAD BALANCING ============== 28515.7 LDB: ============== END OF LOAD BALANCING =============== 28515.7 LDB: =============== DONE WITH MIGRATION ================ 28515.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28516.1 LDB: Largest compute 1184 load 0.044092 is 13.4% of average load 0.328403 LDB: Average compute 0.011230 is 3.4% of average load 0.328403 LDB: TIME 28516.1 LOAD: AVG 0.328403 MAX 0.355798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28516.1 LOAD: AVG 0.328403 MAX 0.355798 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28516.1 LOAD: AVG 0.328403 MAX 0.344802 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28516.1 LDB: =============== DONE WITH MIGRATION ================ 28516.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41763000 496.34 123.387 -396.976 123.387 275.431 -233.197 -396.976 -233.197 107.46 GPRESSURE: 41763000 564.824 48.7727 -359.555 112.703 185.135 -135.322 -130.34 -119.04 179.573 PRESSAVG: 41763000 -1.39427 16.6468 27.8569 16.6468 8.61409 -2.80094 27.8569 -2.80094 8.93616 GPRESSAVG: 41763000 -1.19024 16.5118 26.8207 15.815 7.2081 -3.71413 29.8554 -3.97133 9.87932 TIMING: 41763000 CPU: 28517.9, 0.00933826/step Wall: 28517.9, 0.00933827/step, 21.3665 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41763000 1957.3837 10416.6638 6816.2682 89.1056 -81296.8972 687.9193 0.0000 0.0000 24402.9859 -36926.5708 310.1163 -61329.5567 -36745.9563 311.0069 293.0768 309.8438 350841.4350 5.3853 5.2991 PRESSURE: 41763500 235.294 -81.4962 -136.28 -81.4962 -108.636 -194.439 -136.28 -194.439 311.081 GPRESSURE: 41763500 249.305 -34.3296 -276.948 -64.1377 -202.668 -137.988 74.2955 -271.258 414.582 PRESSAVG: 41763500 17.5004 -26.5046 6.19748 -26.5046 16.57 2.3875 6.19748 2.3875 3.77868 GPRESSAVG: 41763500 15.6451 -25.4279 5.69376 -28.1749 15.6213 4.64014 6.74213 3.60082 4.26012 TIMING: 41763500 CPU: 28522.6, 0.00928809/step Wall: 28522.6, 0.00928809/step, 21.2504 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41763500 1911.3320 10336.8552 6877.7081 82.7900 -81279.1095 568.8814 0.0000 0.0000 24387.4698 -37114.0730 309.9191 -61501.5427 -36943.1204 309.9119 145.9130 153.7395 350292.8412 12.6164 11.8422 PRESSURE: 41764000 233.503 -21.7572 -153.005 -21.7572 145.136 -41.7447 -153.005 -41.7447 263.328 GPRESSURE: 41764000 297.282 -48.9352 -55.7486 -73.8794 185.145 11.5958 20.2466 117.795 217.225 PRESSAVG: 41764000 -43.7047 -41.1845 -0.447552 -41.1845 25.5553 -14.9896 -0.447552 -14.9896 -19.8882 GPRESSAVG: 41764000 -42.7387 -41.6814 0.35627 -38.4841 24.6618 -13.262 -0.0658337 -13.6903 -20.8686 TIMING: 41764000 CPU: 28527.3, 0.00934805/step Wall: 28527.3, 0.00934804/step, 21.3862 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41764000 1932.2125 10518.1409 6874.8694 98.2409 -81624.7623 636.9723 0.0000 0.0000 24230.3698 -37333.9565 307.9227 -61564.3263 -37158.7210 310.0140 213.9889 233.2175 350793.3027 -12.6792 -12.9818 LDB: ============= START OF LOAD BALANCING ============== 28530.7 LDB: ============== END OF LOAD BALANCING =============== 28530.7 LDB: =============== DONE WITH MIGRATION ================ 28530.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28531 LDB: Largest compute 166 load 0.041852 is 12.7% of average load 0.329720 LDB: Average compute 0.011228 is 3.4% of average load 0.329720 LDB: TIME 28531 LOAD: AVG 0.32972 MAX 0.356768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28531 LOAD: AVG 0.32972 MAX 0.356768 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28531 LOAD: AVG 0.32972 MAX 0.34733 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28531 LDB: =============== DONE WITH MIGRATION ================ 28531 Info: useSync: 1 useProxySync: 0 PRESSURE: 41764500 -3.82232 -348.664 50.5247 -348.664 2.20005 285.668 50.5247 285.668 -521.404 GPRESSURE: 41764500 114.53 -275.615 161.631 -441.164 -60.7795 393.799 -48.77 175.722 -507.976 PRESSAVG: 41764500 -60.0229 17.8653 -12.0637 17.8653 -11.6538 37.9976 -12.0637 37.9976 31.1353 GPRESSAVG: 41764500 -61.8952 16.2432 -12.7768 16.2445 -12.9486 36.969 -11.2555 34.3064 30.3291 TIMING: 41764500 CPU: 28531.9, 0.00928927/step Wall: 28531.9, 0.00928927/step, 21.2505 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41764500 1940.0779 10321.2068 6889.7039 97.0223 -81566.2442 634.7463 0.0000 0.0000 24294.0569 -37389.4301 308.7320 -61683.4870 -37211.0299 308.7332 -174.3420 -151.4087 350383.6796 -13.5138 -14.8383 WRITING COORDINATES TO DCD FILE AT STEP 41765000 WRITING COORDINATES TO RESTART FILE AT STEP 41765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41765000 -221.68 56.7367 -175.55 56.7367 -311.672 -54.0043 -175.55 -54.0043 387.766 GPRESSURE: 41765000 -253.586 -82.302 -152.997 -186.101 -200.364 -81.5428 -138.718 168.453 405.576 PRESSAVG: 41765000 -12.5238 35.4271 4.05698 35.4271 35.5563 17.3464 4.05698 17.3464 19.2149 GPRESSAVG: 41765000 -11.5191 36.1673 2.1718 35.313 36.1516 16.6648 3.86816 18.2321 19.874 TIMING: 41765000 CPU: 28536.6, 0.00936448/step Wall: 28536.6, 0.00936448/step, 21.4213 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41765000 1883.5278 10513.8666 6871.8248 98.7528 -81334.0809 392.7313 0.0000 0.0000 24284.0373 -37289.3403 308.6047 -61573.3776 -37114.7779 309.4901 -48.5290 -16.1249 350066.3992 14.0825 14.8355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41765000 PRESSURE: 41765500 -312.876 -168.95 154.258 -168.95 -510.828 -152.799 154.258 -152.799 5.21689 GPRESSURE: 41765500 -381.62 -171.642 335.37 -187.926 -335.303 -136.462 110.766 -186.198 -36.0112 PRESSAVG: 41765500 32.3491 -57.5389 -2.64879 -57.5389 -25.1035 -19.6389 -2.64879 -19.6389 -11.894 GPRESSAVG: 41765500 29.6435 -55.5735 -2.73014 -58.7824 -24.5549 -18.7588 -5.51151 -19.1656 -13.616 TIMING: 41765500 CPU: 28541.3, 0.0094544/step Wall: 28541.3, 0.0094544/step, 21.6256 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41765500 1880.0771 10286.0553 6819.1048 97.8561 -81183.7656 427.7125 0.0000 0.0000 24303.9540 -37369.0058 308.8578 -61672.9597 -37184.2847 309.5271 -272.8290 -250.9780 349089.4870 -1.5494 -2.8425 LDB: ============= START OF LOAD BALANCING ============== 28545.7 LDB: ============== END OF LOAD BALANCING =============== 28545.7 LDB: =============== DONE WITH MIGRATION ================ 28545.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28546 LDB: Largest compute 1184 load 0.042055 is 12.7% of average load 0.330583 LDB: Average compute 0.011269 is 3.4% of average load 0.330583 LDB: TIME 28546 LOAD: AVG 0.330583 MAX 0.359855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28546 LOAD: AVG 0.330583 MAX 0.359855 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28546 LOAD: AVG 0.330583 MAX 0.347882 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28546 LDB: =============== DONE WITH MIGRATION ================ 28546.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41766000 -121.245 -161.663 55.0448 -161.663 478.718 109.336 55.0448 109.336 47.1685 GPRESSURE: 41766000 -64.5945 -201.681 43.2602 -136.776 552.423 138.728 137.658 113.682 10.7798 PRESSAVG: 41766000 31.6968 -44.5349 -6.32252 -44.5349 -7.49917 2.50992 -6.32252 2.50992 -26.9073 GPRESSAVG: 41766000 31.1082 -46.1805 -6.03664 -44.4873 -8.28844 4.24483 -6.68586 0.485547 -27.0944 TIMING: 41766000 CPU: 28546, 0.00940999/step Wall: 28546, 0.00940999/step, 21.5227 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41766000 1858.6631 10443.2053 6807.5240 78.7949 -81289.9246 495.6932 0.0000 0.0000 24434.7617 -37171.2824 310.5201 -61606.0441 -36994.6143 309.2412 134.8802 166.2027 347951.6701 -0.9032 -1.4249 PRESSURE: 41766500 203.005 -13.2166 17.3686 -13.2166 -79.3114 156.034 17.3686 156.034 -3.01559 GPRESSURE: 41766500 283.791 -47.434 -81.1288 -20.1275 -99.643 276.583 53.5894 82.0586 86.8691 PRESSAVG: 41766500 29.123 8.40743 11.9297 8.40743 38.9176 -29.7287 11.9297 -29.7287 16.7539 GPRESSAVG: 41766500 31.31 6.69387 13.2816 8.26674 38.4448 -31.5355 12.3049 -30.1009 18.0388 TIMING: 41766500 CPU: 28550.7, 0.00930565/step Wall: 28550.7, 0.00930565/step, 21.2828 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41766500 1886.1159 10375.2086 6794.2544 82.8264 -81317.3737 639.9496 0.0000 0.0000 24244.4438 -37294.5750 308.1015 -61539.0188 -37116.9694 309.7982 40.2259 90.3391 349181.7816 28.2649 29.2645 PRESSURE: 41767000 -0.246691 -569.553 -309.171 -569.553 201.764 12.5544 -309.171 12.5544 134.678 GPRESSURE: 41767000 98.1895 -353.394 -305.626 -442.612 183.695 -52.4408 -159.557 51.9256 107.048 PRESSAVG: 41767000 38.1547 -14.2112 -3.07606 -14.2112 -56.9637 0.0582076 -3.07606 0.0582076 3.62247 GPRESSAVG: 41767000 38.5711 -12.0453 -1.92499 -13.7066 -56.6566 1.29317 -2.7784 -0.0126446 1.91417 TIMING: 41767000 CPU: 28555.3, 0.00934408/step Wall: 28555.3, 0.00934408/step, 21.3694 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41767000 1896.8484 10387.6588 6875.5259 87.2030 -81607.1434 694.6282 0.0000 0.0000 24445.4773 -37219.8020 310.6563 -61665.2792 -37032.0831 310.3579 112.0652 129.6442 349516.4172 -5.0621 -5.3904 LDB: ============= START OF LOAD BALANCING ============== 28560.6 LDB: ============== END OF LOAD BALANCING =============== 28560.6 LDB: =============== DONE WITH MIGRATION ================ 28560.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28561 LDB: Largest compute 1084 load 0.040555 is 12.3% of average load 0.330739 LDB: Average compute 0.011290 is 3.4% of average load 0.330739 LDB: TIME 28561 LOAD: AVG 0.330739 MAX 0.35281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28561 LOAD: AVG 0.330739 MAX 0.35281 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28561 LOAD: AVG 0.330739 MAX 0.348415 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28561 LDB: =============== DONE WITH MIGRATION ================ 28561 Info: useSync: 1 useProxySync: 0 PRESSURE: 41767500 29.0509 250.127 -298.58 250.127 -787.193 -3.23956 -298.58 -3.23956 -180.112 GPRESSURE: 41767500 50.0929 94.2069 -296.751 73.4848 -683.312 -75.1247 -258.113 159.312 -258.105 PRESSAVG: 41767500 38.5881 -10.9419 93.8725 -10.9419 -20.0063 -43.336 93.8725 -43.336 -11.2549 GPRESSAVG: 41767500 37.5649 -10.5216 90.863 -11.7383 -19.1973 -42.5458 94.9278 -44.2498 -11.3065 TIMING: 41767500 CPU: 28560, 0.00932258/step Wall: 28560, 0.00932258/step, 21.3189 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41767500 1879.6127 10446.2864 6859.0569 104.2500 -81007.7099 337.5450 0.0000 0.0000 24320.0124 -37060.9465 309.0619 -61380.9589 -36878.4767 310.2780 -312.7514 -297.1083 350465.2411 2.4423 2.3537 PRESSURE: 41768000 72.5067 -111.648 161.794 -111.648 -193.174 214.617 161.794 214.617 -593.456 GPRESSURE: 41768000 89.0448 -55.3697 59.9444 -169.094 -209.128 262.803 216.806 178.411 -524.986 PRESSAVG: 41768000 -19.068 -28.3897 14.0698 -28.3897 38.6685 9.63958 14.0698 9.63958 18.0801 GPRESSAVG: 41768000 -17.6139 -27.9612 13.7919 -27.2899 38.1323 7.69298 11.5364 11.0258 17.5335 TIMING: 41768000 CPU: 28564.7, 0.00935198/step Wall: 28564.7, 0.00935198/step, 21.3849 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41768000 1882.3143 10362.9087 6914.4884 98.5088 -81394.9716 636.1162 0.0000 0.0000 24419.4103 -37081.2248 310.3250 -61500.6351 -36906.1885 310.3318 -238.0414 -215.0230 349515.9876 12.5602 12.6839 PRESSURE: 41768500 -109.936 -10.2212 275.089 -10.2212 -177.628 -215.595 275.089 -215.595 109.204 GPRESSURE: 41768500 16.0469 18.487 235.813 -15.8612 -147.003 -184.443 236.961 -109.706 9.92549 PRESSAVG: 41768500 38.6062 -15.6779 -1.73727 -15.6779 -32.4925 -42.7109 -1.73727 -42.7109 -2.7104 GPRESSAVG: 41768500 38.3655 -16.4678 -1.61636 -17.2747 -32.9319 -43.3888 0.382326 -41.8241 -2.41771 TIMING: 41768500 CPU: 28569.3, 0.00929172/step Wall: 28569.3, 0.00929172/step, 21.2458 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41768500 1882.4749 10393.1656 6886.0683 89.3053 -81570.0240 647.1315 0.0000 0.0000 24416.5322 -37255.3461 310.2885 -61671.8783 -37073.7268 310.2028 -59.4535 -40.3436 349044.6387 1.1344 1.0053 LDB: ============= START OF LOAD BALANCING ============== 28575.5 LDB: ============== END OF LOAD BALANCING =============== 28575.5 LDB: =============== DONE WITH MIGRATION ================ 28575.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28575.9 LDB: Largest compute 3083 load 0.043631 is 13.3% of average load 0.328821 LDB: Average compute 0.011242 is 3.4% of average load 0.328821 LDB: TIME 28575.9 LOAD: AVG 0.328821 MAX 0.355185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28575.9 LOAD: AVG 0.328821 MAX 0.355185 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28575.9 LOAD: AVG 0.328821 MAX 0.346268 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28575.9 LDB: =============== DONE WITH MIGRATION ================ 28575.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41769000 522.395 -244.958 177.851 -244.958 29.4512 212.951 177.851 212.951 441.119 GPRESSURE: 41769000 449.527 -262.177 385.84 -247.382 265.417 306.423 -118.879 -60.566 303.47 PRESSAVG: 41769000 61.5059 -73.4902 40.0188 -73.4902 -43.8663 -65.8979 40.0188 -65.8979 -5.71025 GPRESSAVG: 41769000 60.9813 -71.3101 42.5422 -73.0605 -44.2151 -65.3412 40.4489 -66.9606 -4.75786 TIMING: 41769000 CPU: 28574, 0.00931837/step Wall: 28574, 0.00931837/step, 21.3054 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41769000 1866.9393 10427.8426 6879.1044 96.3304 -81653.8818 663.9592 0.0000 0.0000 24493.5907 -37226.1152 311.2677 -61719.7059 -37052.4173 310.2758 330.9884 339.4714 348681.7819 3.9765 4.0028 PRESSURE: 41769500 268.068 -305.109 54.9562 -305.109 175.969 -21.1412 54.9562 -21.1412 166.289 GPRESSURE: 41769500 262.699 -278.647 91.4341 -236.506 87.5096 141.089 42.6029 -102.825 296.374 PRESSAVG: 41769500 27.4362 -36.2622 53.5973 -36.2622 -27.0026 -22.8952 53.5973 -22.8952 -10.7071 GPRESSAVG: 41769500 29.153 -36.7679 53.1954 -35.3314 -26.2524 -21.514 54.7714 -21.1043 -9.78701 TIMING: 41769500 CPU: 28578.6, 0.00930316/step Wall: 28578.6, 0.00930316/step, 21.2694 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41769500 1878.4996 10495.8714 6857.2427 90.7612 -81680.6132 773.3608 0.0000 0.0000 24475.9046 -37108.9729 311.0430 -61584.8775 -36936.8101 310.8089 203.4421 215.5278 349973.1295 -3.4245 -2.2955 PRESSURE: 41770000 -210.034 -43.9967 59.9976 -43.9967 -23.5573 143.102 59.9976 143.102 202.386 GPRESSURE: 41770000 -287.473 -21.0438 -142.391 -84.9061 149.459 176.586 229.801 49.6474 191.321 PRESSAVG: 41770000 17.5115 -56.154 56.7571 -56.154 -51.0861 -75.8061 56.7571 -75.8061 5.99406 GPRESSAVG: 41770000 17.1488 -57.064 54.9325 -56.3619 -51.0929 -75.0447 55.721 -76.609 5.16829 TIMING: 41770000 CPU: 28583.3, 0.00937872/step Wall: 28583.3, 0.00937872/step, 21.4408 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41770000 1849.3149 10410.7257 6847.1067 85.5562 -81227.3447 435.0675 0.0000 0.0000 24212.9865 -37386.5873 307.7018 -61599.5738 -37203.6381 310.0085 -10.4015 17.7689 350219.8557 -9.1935 -9.5919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41770000 WRITING COORDINATES TO DCD FILE AT STEP 41770000 WRITING COORDINATES TO RESTART FILE AT STEP 41770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41770500 -266.375 -249.165 -12.9542 -249.165 -211.168 103.177 -12.9542 103.177 318.472 GPRESSURE: 41770500 -52.4546 -143.895 57.4499 -18.6175 -189.462 53.5654 -137.553 14.7679 119.394 PRESSAVG: 41770500 28.1465 -61.4737 0.57175 -61.4737 3.4308 -22.9335 0.57175 -22.9335 1.70408 GPRESSAVG: 41770500 28.8769 -59.658 0.1064 -63.9531 3.20959 -22.6246 -0.913895 -24.3691 0.677374 TIMING: 41770500 CPU: 28588, 0.0093266/step Wall: 28588, 0.0093266/step, 21.3203 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41770500 1887.8258 10378.6695 6823.3368 92.1721 -81627.8573 721.5392 0.0000 0.0000 24284.5545 -37439.7595 308.6113 -61724.3140 -37266.3153 308.4098 -53.0236 -40.8408 350055.5380 11.0938 10.9213 LDB: ============= START OF LOAD BALANCING ============== 28590.5 LDB: ============== END OF LOAD BALANCING =============== 28590.5 LDB: =============== DONE WITH MIGRATION ================ 28590.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28590.8 LDB: Largest compute 1140 load 0.042012 is 12.8% of average load 0.328574 LDB: Average compute 0.011214 is 3.4% of average load 0.328574 LDB: TIME 28590.8 LOAD: AVG 0.328574 MAX 0.353957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28590.8 LOAD: AVG 0.328574 MAX 0.353957 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28590.8 LOAD: AVG 0.328574 MAX 0.346353 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28590.8 LDB: =============== DONE WITH MIGRATION ================ 28590.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41771000 -110.263 -177.218 -100.692 -177.218 527.531 -21.7312 -100.692 -21.7312 257.212 GPRESSURE: 41771000 -33.6802 -112.26 -46.1534 -308.093 529.52 -204.685 -92.5257 -19.9851 264.818 PRESSAVG: 41771000 -48.4018 -27.2857 -29.4738 -27.2857 9.92099 -67.7548 -29.4738 -67.7548 -20.1416 GPRESSAVG: 41771000 -51.0361 -29.1791 -30.569 -28.6504 9.67155 -67.4806 -28.3605 -66.5338 -19.0385 TIMING: 41771000 CPU: 28592.7, 0.00932875/step Wall: 28592.7, 0.00932875/step, 21.324 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41771000 1881.7926 10372.6143 6852.6275 84.2588 -81815.5197 831.8508 0.0000 0.0000 24252.2437 -37540.1320 308.2007 -61792.3757 -37370.6054 308.6815 224.8268 253.5526 349195.5499 -19.5408 -20.1343 PRESSURE: 41771500 192.865 -447.893 387.237 -447.893 241.945 -305.938 387.237 -305.938 -75.0437 GPRESSURE: 41771500 356.538 -386.579 345.637 -278.356 107.521 -413.631 272.492 -136.404 -39.1517 PRESSAVG: 41771500 48.3856 -42.5714 10.6267 -42.5714 0.346929 -0.149364 10.6267 -0.149364 3.53126 GPRESSAVG: 41771500 49.4123 -40.439 8.71561 -42.2893 -0.512378 -1.3691 10.9616 1.37458 3.66935 TIMING: 41771500 CPU: 28597.3, 0.00931822/step Wall: 28597.3, 0.00931822/step, 21.2986 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41771500 1911.0192 10411.4007 6858.0435 88.2778 -81707.3753 727.1781 0.0000 0.0000 24357.4699 -37353.9860 309.5379 -61711.4559 -37176.1633 308.8634 119.9220 141.6355 349104.4557 17.4213 17.5231 PRESSURE: 41772000 -482.053 -86.1429 -16.0861 -86.1429 110.758 184.602 -16.0861 184.602 -551.725 GPRESSURE: 41772000 -223.629 -85.7061 -9.54008 -167.814 -27.9399 96.8132 -191.699 339.613 -572.083 PRESSAVG: 41772000 -20.0382 48.7541 -18.394 48.7541 19.392 -2.90767 -18.394 -2.90767 0.466696 GPRESSAVG: 41772000 -19.6071 47.5898 -16.1427 46.7492 20.2672 -2.87291 -18.4653 -2.74678 -0.276877 TIMING: 41772000 CPU: 28602, 0.00931011/step Wall: 28602, 0.00931011/step, 21.2788 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41772000 1872.6939 10399.0217 6836.2283 88.7644 -81366.8183 681.1445 0.0000 0.0000 24339.9064 -37149.0591 309.3147 -61488.9655 -36971.5318 309.3130 -307.6732 -274.5508 350246.7488 -0.0598 0.1277 LDB: ============= START OF LOAD BALANCING ============== 28605.4 LDB: ============== END OF LOAD BALANCING =============== 28605.4 LDB: =============== DONE WITH MIGRATION ================ 28605.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28605.7 LDB: Largest compute 1184 load 0.040894 is 12.4% of average load 0.330014 LDB: Average compute 0.011211 is 3.4% of average load 0.330014 LDB: TIME 28605.7 LOAD: AVG 0.330014 MAX 0.353151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28605.7 LOAD: AVG 0.330014 MAX 0.353151 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28605.7 LOAD: AVG 0.330014 MAX 0.347856 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28605.7 LDB: =============== DONE WITH MIGRATION ================ 28605.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41772500 638.313 -223.787 158.633 -223.787 -167.669 88.1666 158.633 88.1666 358.62 GPRESSURE: 41772500 509.972 -107.052 177.071 -6.16789 11.4881 64.2952 211.061 -40.7676 321.904 PRESSAVG: 41772500 22.2225 -25.9624 -41.4002 -25.9624 1.34439 -52.3805 -41.4002 -52.3805 -21.7657 GPRESSAVG: 41772500 22.2927 -27.1159 -39.6083 -25.5126 1.02695 -51.1175 -42.0541 -52.8124 -22.2987 TIMING: 41772500 CPU: 28606.6, 0.00933996/step Wall: 28606.6, 0.00933996/step, 21.3457 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41772500 1899.5156 10363.1219 6904.2525 99.4308 -81690.9139 633.9338 0.0000 0.0000 24276.8712 -37513.7879 308.5136 -61790.6591 -37339.0271 309.2515 276.4212 281.1216 349520.3350 0.6004 0.3403 PRESSURE: 41773000 193.173 -421.753 -136.861 -421.753 467.955 104.931 -136.861 104.931 78.2659 GPRESSURE: 41773000 227.74 -399.822 -112.31 -538.522 512.057 151.653 -137.118 62.0335 60.6539 PRESSAVG: 41773000 85.0948 -19.1162 -31.7944 -19.1162 -53.5506 42.2797 -31.7944 42.2797 -7.75248 GPRESSAVG: 41773000 85.476 -20.893 -30.9993 -17.5853 -55.1441 41.9557 -33.5793 41.2714 -7.23199 TIMING: 41773000 CPU: 28611.3, 0.00934101/step Wall: 28611.3, 0.00934101/step, 21.3468 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41773000 1934.9162 10450.1137 6854.9644 91.3922 -81491.5067 547.5829 0.0000 0.0000 24355.6341 -37256.9032 309.5146 -61612.5373 -37085.6489 309.3764 246.4645 266.8171 349123.8269 7.9306 7.7000 PRESSURE: 41773500 244.647 74.7837 302.056 74.7837 832.35 221.748 302.056 221.748 -153.284 GPRESSURE: 41773500 254.033 -38.3086 404.245 53.4234 758.401 192.829 292.726 358.26 -23.0306 PRESSAVG: 41773500 69.6882 18.8104 -26.3462 18.8104 -10.1549 -6.29074 -26.3462 -6.29074 18.8417 GPRESSAVG: 41773500 70.705 19.8433 -25.6491 19.2346 -9.7608 -6.3468 -27.1364 -6.51255 17.1303 TIMING: 41773500 CPU: 28616, 0.00932748/step Wall: 28616, 0.00932748/step, 21.3146 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41773500 1917.9326 10455.7301 6876.2358 84.8452 -81261.3416 490.7426 0.0000 0.0000 24507.1481 -36928.7072 311.4400 -61435.8553 -36738.1077 310.3669 307.9044 329.8009 349718.9055 26.1250 26.0248 LDB: ============= START OF LOAD BALANCING ============== 28620.3 LDB: ============== END OF LOAD BALANCING =============== 28620.3 LDB: =============== DONE WITH MIGRATION ================ 28620.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28620.7 LDB: Largest compute 3020 load 0.041397 is 12.5% of average load 0.330278 LDB: Average compute 0.011258 is 3.4% of average load 0.330278 LDB: TIME 28620.7 LOAD: AVG 0.330278 MAX 0.354532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28620.7 LOAD: AVG 0.330278 MAX 0.354532 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28620.7 LOAD: AVG 0.330278 MAX 0.347975 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28620.7 LDB: =============== DONE WITH MIGRATION ================ 28620.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41774000 479.522 -197.491 114.752 -197.491 367.388 -98.9178 114.752 -98.9178 94.8302 GPRESSURE: 41774000 540.996 -65.0316 50.7366 -48.302 227.843 -176.108 102.382 -49.0122 209.041 PRESSAVG: 41774000 28.5423 -6.69032 -36.6568 -6.69032 -43.5473 7.16529 -36.6568 7.16529 -5.2978 GPRESSAVG: 41774000 28.783 -7.67238 -36.6604 -6.99985 -43.4523 7.53113 -34.7351 7.57722 -5.24533 TIMING: 41774000 CPU: 28620.7, 0.00936405/step Wall: 28620.7, 0.00936405/step, 21.3968 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41774000 1884.5706 10402.9521 6820.5854 84.9167 -81271.4492 650.4068 0.0000 0.0000 24266.0463 -37161.9715 308.3761 -61428.0177 -36981.0082 310.7476 313.9134 325.9597 349634.1435 -6.7676 -6.6382 PRESSURE: 41774500 -367.989 158.552 -264.58 158.552 -313.938 201.047 -264.58 201.047 -128.62 GPRESSURE: 41774500 -429.318 37.2044 -262.961 318.143 -182.916 61.2018 -371.738 233.202 -88.8558 PRESSAVG: 41774500 18.732 34.1317 -67.9634 34.1317 -57.0584 19.3593 -67.9634 19.3593 4.90541 GPRESSAVG: 41774500 17.3099 33.9596 -66.7012 33.8448 -55.0268 19.0334 -67.781 20.2457 4.74402 TIMING: 41774500 CPU: 28625.3, 0.00925626/step Wall: 28625.3, 0.00925626/step, 21.1493 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41774500 1953.8978 10461.7933 6829.2652 75.4990 -81006.3268 583.7630 0.0000 0.0000 24399.1191 -36702.9894 310.0672 -61102.1085 -36524.5218 309.9764 -270.1823 -233.6969 352345.3473 -11.1403 -10.9910 WRITING COORDINATES TO DCD FILE AT STEP 41775000 WRITING COORDINATES TO RESTART FILE AT STEP 41775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41775000 105.394 116.863 128.9 116.863 64.3474 112.232 128.9 112.232 532.664 GPRESSURE: 41775000 148.431 191.363 82.5424 -31.137 3.06811 145.168 171.48 121.745 582.419 PRESSAVG: 41775000 71.8606 42.8185 -32.4431 42.8185 -62.7249 -33.8724 -32.4431 -33.8724 3.89656 GPRESSAVG: 41775000 71.5647 44.5172 -32.2673 41.399 -62.9419 -32.7621 -32.8784 -33.2761 4.45872 TIMING: 41775000 CPU: 28629.9, 0.00921211/step Wall: 28629.9, 0.00921211/step, 21.0471 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41775000 1834.2343 10386.3753 6887.5386 79.2797 -81162.7576 526.9502 0.0000 0.0000 24494.4370 -36953.9426 311.2785 -61448.3796 -36771.4175 311.1550 234.1348 244.6395 350844.9398 4.3441 4.3605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41775000 LDB: ============= START OF LOAD BALANCING ============== 28635.1 LDB: ============== END OF LOAD BALANCING =============== 28635.1 LDB: =============== DONE WITH MIGRATION ================ 28635.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28635.5 LDB: Largest compute 1184 load 0.041114 is 12.5% of average load 0.329553 LDB: Average compute 0.011190 is 3.4% of average load 0.329553 LDB: TIME 28635.5 LOAD: AVG 0.329553 MAX 0.35797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28635.5 LOAD: AVG 0.329553 MAX 0.35797 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28635.5 LOAD: AVG 0.329553 MAX 0.34747 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28635.5 LDB: =============== DONE WITH MIGRATION ================ 28635.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41775500 -112.815 -216.539 169.442 -216.539 -364.298 220.144 169.442 220.144 244.368 GPRESSURE: 41775500 -14.6625 -285.829 240.814 -308.393 -289.492 256.534 44.2283 -63.5546 138.171 PRESSAVG: 41775500 12.7512 -23.4613 11.8247 -23.4613 -43.5087 31.7599 11.8247 31.7599 3.90978 GPRESSAVG: 41775500 11.8205 -25.6795 11.2944 -25.3245 -42.7035 29.2028 11.9379 33.2738 3.192 TIMING: 41775500 CPU: 28634.5, 0.00927617/step Wall: 28634.5, 0.00927617/step, 21.1922 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41775500 1937.9525 10418.4833 6834.0043 92.4764 -81548.4261 581.5585 0.0000 0.0000 24434.7556 -37249.1955 310.5201 -61683.9511 -37070.2012 309.8137 -77.5815 -55.3278 349102.4140 -8.9492 -9.2303 PRESSURE: 41776000 300.227 -87.8217 -27.7255 -87.8217 230.439 122.123 -27.7255 122.123 -496.097 GPRESSURE: 41776000 156.029 -138.529 -86.4056 -143.789 377.134 19.7308 -110.537 56.6622 -403.686 PRESSAVG: 41776000 87.5653 6.0998 -27.1881 6.0998 36.4995 15.7903 -27.1881 15.7903 -11.1878 GPRESSAVG: 41776000 84.6874 6.75113 -29.3616 4.25192 36.8368 15.1772 -25.9656 15.1774 -11.3508 TIMING: 41776000 CPU: 28639.2, 0.00928206/step Wall: 28639.2, 0.00928206/step, 21.2044 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41776000 1900.1582 10464.9413 6828.9735 100.1188 -81192.4542 545.8378 0.0000 0.0000 24432.4586 -36919.9660 310.4909 -61352.4246 -36745.3791 309.2876 11.5232 43.1588 350073.5121 37.6257 36.7245 PRESSURE: 41776500 -114.966 304.335 -119.295 304.335 -93.4122 -131.64 -119.295 -131.64 59.2187 GPRESSURE: 41776500 44.4681 199.303 -86.4868 286.659 -271.273 13.7318 86.1673 -265.97 94.8772 PRESSAVG: 41776500 65.7634 11.4231 22.7224 11.4231 -26.3126 24.4763 22.7224 24.4763 -13.0459 GPRESSAVG: 41776500 65.9742 11.2496 23.906 10.0448 -26.5385 24.839 19.7737 25.6577 -12.2276 TIMING: 41776500 CPU: 28643.8, 0.00924597/step Wall: 28643.8, 0.00924597/step, 21.1206 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41776500 1910.5146 10389.5356 6843.3093 96.9606 -81064.3470 360.1824 0.0000 0.0000 24334.4453 -37129.3991 309.2453 -61463.8443 -36951.1474 310.9355 -49.7199 -43.9758 350116.3037 8.8016 9.0694 LDB: ============= START OF LOAD BALANCING ============== 28650 LDB: ============== END OF LOAD BALANCING =============== 28650 LDB: =============== DONE WITH MIGRATION ================ 28650 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28650.4 LDB: Largest compute 3083 load 0.044975 is 13.6% of average load 0.329569 LDB: Average compute 0.011268 is 3.4% of average load 0.329569 LDB: TIME 28650.4 LOAD: AVG 0.329569 MAX 0.362482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28650.4 LOAD: AVG 0.329569 MAX 0.362482 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28650.4 LOAD: AVG 0.329569 MAX 0.345531 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28650.4 LDB: =============== DONE WITH MIGRATION ================ 28650.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41777000 -462.551 65.0568 -387 65.0568 -7.43316 -198.112 -387 -198.112 524.439 GPRESSURE: 41777000 -474.773 50.2378 -316.344 146.02 -4.52194 -224.36 -270.257 -142.778 584.048 PRESSAVG: 41777000 3.89538 19.5679 -52.7135 19.5679 -18.361 -16.4293 -52.7135 -16.4293 15.4004 GPRESSAVG: 41777000 4.53346 17.5707 -53.4156 20.745 -19.0811 -16.5802 -51.3649 -16.9278 16.0077 TIMING: 41777000 CPU: 28648.5, 0.00933844/step Wall: 28648.5, 0.00933844/step, 21.3305 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41777000 1857.0919 10498.3256 6888.1792 98.5805 -81357.8463 564.7629 0.0000 0.0000 24443.8054 -37007.1007 310.6351 -61450.9062 -36830.0166 310.1379 18.1518 34.9174 350760.4002 0.3116 0.4867 PRESSURE: 41777500 219.26 169.017 175.562 169.017 219.035 27.3122 175.562 27.3122 -547.096 GPRESSURE: 41777500 124.821 76.4897 155.154 61.4045 126.622 8.89518 170.211 -5.19304 -371.569 PRESSAVG: 41777500 67.3494 29.8621 16.9575 29.8621 -28.5987 68.203 16.9575 68.203 -24.9272 GPRESSAVG: 41777500 67.5495 30.4897 14.9151 32.1111 -29.2428 68.2317 17.7994 68.2146 -24.8983 TIMING: 41777500 CPU: 28653.1, 0.00927569/step Wall: 28653.1, 0.00927569/step, 21.1859 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41777500 1922.2806 10519.1323 6885.4682 105.5751 -81138.5766 386.4200 0.0000 0.0000 24423.7260 -36895.9743 310.3799 -61319.7003 -36721.9951 310.6620 -36.2669 -40.0423 350677.5833 4.6078 4.4695 PRESSURE: 41778000 -239.522 171.713 42.786 171.713 -224.38 22.0795 42.786 22.0795 3.12204 GPRESSURE: 41778000 -27.6606 113.406 44.3401 160.824 -345.413 -122.471 -71.0744 65.2443 20.5241 PRESSAVG: 41778000 15.8529 -13.4676 39.1942 -13.4676 -20.8388 31.59 39.1942 31.59 -3.15874 GPRESSAVG: 41778000 17.8975 -13.2004 39.2165 -14.6111 -21.3986 31.7156 38.3658 33.4443 -3.81666 TIMING: 41778000 CPU: 28657.7, 0.0092654/step Wall: 28657.7, 0.0092654/step, 21.1611 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41778000 1944.7951 10312.5921 6876.3424 88.2085 -80945.1117 405.8040 0.0000 0.0000 24445.3184 -36872.0511 310.6543 -61317.3696 -36688.5518 310.2418 -153.5935 -117.5165 350235.2253 -2.7149 -2.4393 PRESSURE: 41778500 -276.639 502.272 -275.627 502.272 -366.808 69.3967 -275.627 69.3967 321.764 GPRESSURE: 41778500 -308.156 343.514 -213.119 343.657 -290.613 40.6836 -93.7677 193.425 342.182 PRESSAVG: 41778500 29.3287 -2.36602 39.316 -2.36602 -7.8165 -54.3052 39.316 -54.3052 -4.48008 GPRESSAVG: 41778500 28.1308 -2.29769 39.5862 -2.5311 -7.42394 -54.6836 37.9216 -54.81 -4.5862 TIMING: 41778500 CPU: 28662.4, 0.00925086/step Wall: 28662.4, 0.00925086/step, 21.1267 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41778500 1931.1930 10442.3493 6837.6712 68.6609 -81029.3423 430.7044 0.0000 0.0000 24315.3115 -37003.4520 309.0021 -61318.7636 -36831.6260 310.5316 -107.2280 -85.5288 350357.1804 5.6774 5.3736 LDB: ============= START OF LOAD BALANCING ============== 28664.8 LDB: ============== END OF LOAD BALANCING =============== 28664.8 LDB: =============== DONE WITH MIGRATION ================ 28664.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28665.2 LDB: Largest compute 3083 load 0.041834 is 12.7% of average load 0.329548 LDB: Average compute 0.011257 is 3.4% of average load 0.329548 LDB: TIME 28665.2 LOAD: AVG 0.329548 MAX 0.355676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28665.2 LOAD: AVG 0.329548 MAX 0.355676 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28665.2 LOAD: AVG 0.329548 MAX 0.347153 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28665.2 LDB: =============== DONE WITH MIGRATION ================ 28665.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41779000 -113.205 115.746 -334.531 115.746 448.149 433.116 -334.531 433.116 352.005 GPRESSURE: 41779000 -30.678 -0.752834 -291.554 -7.65553 347.522 464.032 -359.304 347.445 450.148 PRESSAVG: 41779000 4.69229 -25.2364 -12.5708 -25.2364 5.02018 19.9639 -12.5708 19.9639 -4.40293 GPRESSAVG: 41779000 6.08289 -24.3605 -13.1526 -23.8682 5.43281 22.2645 -11.0056 18.0829 -2.06565 TIMING: 41779000 CPU: 28667, 0.009293/step Wall: 28667, 0.009293/step, 21.2216 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41779000 1872.6987 10372.7012 6829.1190 80.7711 -81193.4047 532.7016 0.0000 0.0000 24473.1188 -37032.2943 311.0076 -61505.4131 -36855.7251 310.1739 228.9832 255.6640 350030.9810 1.7698 3.1500 PRESSURE: 41779500 333.577 87.8261 177.659 87.8261 796.274 309.635 177.659 309.635 458.261 GPRESSURE: 41779500 411.652 179.874 44.8978 127.171 698.301 210.027 33.9854 298.588 497.153 PRESSAVG: 41779500 16.762 -45.0344 3.82745 -45.0344 -16.118 -1.65864 3.82745 -1.65864 12.1336 GPRESSAVG: 41779500 16.0701 -44.8235 4.62705 -44.7011 -14.9474 -1.66345 2.22777 -0.683395 12.4022 TIMING: 41779500 CPU: 28671.7, 0.00931668/step Wall: 28671.7, 0.00931668/step, 21.2744 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41779500 1888.0586 10447.6078 6849.7412 87.8707 -81778.4939 923.7223 0.0000 0.0000 24297.9699 -37283.5233 308.7818 -61581.4933 -37115.9692 309.3984 529.3710 535.7019 350164.1557 4.2592 4.5083 WRITING COORDINATES TO DCD FILE AT STEP 41780000 WRITING COORDINATES TO RESTART FILE AT STEP 41780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41780000 -95.3153 -72.4497 229.34 -72.4497 -193.808 59.3196 229.34 59.3196 396.676 GPRESSURE: 41780000 71.3302 -46.2542 80.7973 -244.48 -125.179 55.8704 114.119 -118.673 264.394 PRESSAVG: 41780000 1.96151 -0.373939 -5.42645 -0.373939 -15.1007 -18.0145 -5.42645 -18.0145 8.15046 GPRESSAVG: 41780000 2.15038 0.0715519 -7.87638 0.237675 -16.5541 -15.6477 -5.20423 -20.262 7.51054 TIMING: 41780000 CPU: 28676.4, 0.00937887/step Wall: 28676.4, 0.00937887/step, 21.4151 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41780000 1943.0636 10405.1428 6787.2907 83.9389 -81434.4868 530.8294 0.0000 0.0000 24303.4908 -37380.7306 308.8519 -61684.2214 -37192.5403 309.5578 35.8506 70.1818 351447.8574 -1.6629 -2.2977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41780000 LDB: ============= START OF LOAD BALANCING ============== 28679.7 LDB: ============== END OF LOAD BALANCING =============== 28679.7 LDB: =============== DONE WITH MIGRATION ================ 28679.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28680.1 LDB: Largest compute 3084 load 0.040500 is 12.4% of average load 0.327672 LDB: Average compute 0.011192 is 3.4% of average load 0.327672 LDB: TIME 28680.1 LOAD: AVG 0.327672 MAX 0.350973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28680.1 LOAD: AVG 0.327672 MAX 0.350973 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28680.1 LOAD: AVG 0.327672 MAX 0.345401 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28680.1 LDB: =============== DONE WITH MIGRATION ================ 28680.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41780500 -232.278 87.0204 53.7308 87.0204 108.697 -90.3242 53.7308 -90.3242 -527.316 GPRESSURE: 41780500 -267.733 229.795 33.6673 6.92777 125.142 -39.8881 -13.4866 -127.893 -411.777 PRESSAVG: 41780500 6.81933 37.8534 -12.1971 37.8534 4.949 -8.85409 -12.1971 -8.85409 0.998159 GPRESSAVG: 41780500 6.97601 41.1585 -10.745 35.8893 5.41875 -8.91589 -13.06 -6.48868 -0.51781 TIMING: 41780500 CPU: 28681, 0.00928198/step Wall: 28681, 0.00928197/step, 21.1926 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41780500 1932.0414 10524.0237 6889.2459 84.9985 -81642.6857 612.0216 0.0000 0.0000 24564.6964 -37035.6582 312.1714 -61600.3546 -36858.6500 310.4741 -216.9657 -184.7895 348362.0565 4.2555 3.9590 PRESSURE: 41781000 -443.322 65.3813 257.925 65.3813 -280.004 -166.017 257.925 -166.017 -113.927 GPRESSURE: 41781000 -443.323 137.913 131.685 134.78 -143.749 -122.318 361.916 -164.028 -188.162 PRESSAVG: 41781000 -14.3668 20.8509 7.96435 20.8509 22.6652 2.88406 7.96435 2.88406 -4.32012 GPRESSAVG: 41781000 -17.6795 18.6615 7.58109 19.7568 24.3819 3.11703 9.51936 1.09978 -1.57252 TIMING: 41781000 CPU: 28685.6, 0.00926209/step Wall: 28685.6, 0.00926209/step, 21.1459 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41781000 1975.5943 10588.8478 6831.5602 102.6882 -81542.7309 650.6530 0.0000 0.0000 24315.9913 -37077.3961 309.0108 -61393.3874 -36902.9603 310.8112 -279.0844 -258.4111 350727.3132 1.3261 1.7100 PRESSURE: 41781500 264.503 -130.113 -81.356 -130.113 -270.711 -85.9817 -81.356 -85.9817 104.589 GPRESSURE: 41781500 280.191 -257.279 49.3372 -168.278 -156.321 -142.051 -223.617 -39.3167 45.3621 PRESSAVG: 41781500 16.7759 17.7154 -22.2161 17.7154 -36.4276 -38.7839 -22.2161 -38.7839 13.6563 GPRESSAVG: 41781500 16.1562 19.5565 -20.7936 19.7204 -36.3767 -37.3953 -24.6523 -37.0324 13.1244 TIMING: 41781500 CPU: 28690.3, 0.00930339/step Wall: 28690.3, 0.00930339/step, 21.2389 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41781500 1895.1730 10488.3253 6825.3600 96.6836 -81332.0256 503.8889 0.0000 0.0000 24375.5407 -37147.0541 309.7675 -61522.5948 -36971.8073 311.1412 32.7935 56.4107 350380.3912 -1.9985 -2.3654 LDB: ============= START OF LOAD BALANCING ============== 28694.6 LDB: ============== END OF LOAD BALANCING =============== 28694.6 LDB: =============== DONE WITH MIGRATION ================ 28694.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28695 LDB: Largest compute 732 load 0.042423 is 12.9% of average load 0.329760 LDB: Average compute 0.011272 is 3.4% of average load 0.329760 LDB: TIME 28695 LOAD: AVG 0.32976 MAX 0.356607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28695 LOAD: AVG 0.32976 MAX 0.356607 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28695 LOAD: AVG 0.32976 MAX 0.347154 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28695 LDB: =============== DONE WITH MIGRATION ================ 28695 Info: useSync: 1 useProxySync: 0 PRESSURE: 41782000 -425.25 -34.1471 235.696 -34.1471 -658.975 -311.608 235.696 -311.608 -606.433 GPRESSURE: 41782000 -464.438 60.803 319.077 79.7945 -581.067 -344.365 155.918 -251.292 -602.63 PRESSAVG: 41782000 4.24047 -19.6704 29.3904 -19.6704 32.9648 -26.4085 29.3904 -26.4085 18.4546 GPRESSAVG: 41782000 5.01396 -20.955 29.8288 -21.5643 33.3024 -26.2436 27.6934 -27.2269 18.0203 TIMING: 41782000 CPU: 28695, 0.00934817/step Wall: 28695, 0.00934817/step, 21.3398 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41782000 1937.3457 10476.9160 6866.9528 84.8631 -81251.5134 470.4200 0.0000 0.0000 24261.6858 -37153.3300 308.3207 -61415.0158 -36979.4176 309.5684 -563.5523 -549.3782 350333.7160 18.5533 18.7789 PRESSURE: 41782500 -213.963 -46.6189 18.3359 -46.6189 478.563 -186.537 18.3359 -186.537 469.622 GPRESSURE: 41782500 -231.584 29.0974 9.08675 -256.083 361.689 -101.322 -198.619 -236.469 668.849 PRESSAVG: 41782500 -14.1161 -1.29416 79.4474 -1.29416 -19.5364 -33.2249 79.4474 -33.2249 4.40351 GPRESSAVG: 41782500 -13.8198 -0.799048 78.9748 -1.885 -21.0357 -32.6209 79.732 -33.9424 5.17648 TIMING: 41782500 CPU: 28699.6, 0.00930458/step Wall: 28699.6, 0.00930458/step, 21.239 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41782500 1913.2879 10312.3992 6840.8054 86.9254 -81680.4621 864.3863 0.0000 0.0000 24298.7544 -37363.9034 308.7917 -61662.6578 -37182.3540 310.0830 244.7407 266.3179 350245.0025 -9.7496 -9.8930 PRESSURE: 41783000 87.8328 -19.5102 -271.444 -19.5102 -318.225 -230.797 -271.444 -230.797 -35.0728 GPRESSURE: 41783000 47.5207 -44.3262 -260.88 -24.7937 -302.394 -123.476 -105.862 -242.592 17.8427 PRESSAVG: 41783000 21.7786 -25.3139 3.58463 -25.3139 -42.7407 -0.839257 3.58463 -0.839257 -15.5252 GPRESSAVG: 41783000 21.0117 -27.3559 3.47764 -24.849 -43.0636 -1.53186 4.1122 1.65316 -17.09 TIMING: 41783000 CPU: 28704.2, 0.00926422/step Wall: 28704.2, 0.00926422/step, 21.1456 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41783000 1921.7834 10511.1257 6809.7571 84.5293 -81195.2575 406.5818 0.0000 0.0000 24300.3130 -37161.1673 308.8115 -61461.4803 -36978.6257 309.1613 -88.4883 -79.0102 349885.0966 -12.1624 -13.0473 LDB: ============= START OF LOAD BALANCING ============== 28709.5 LDB: ============== END OF LOAD BALANCING =============== 28709.5 LDB: =============== DONE WITH MIGRATION ================ 28709.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28709.9 LDB: Largest compute 3317 load 0.039788 is 12.1% of average load 0.329745 LDB: Average compute 0.011268 is 3.4% of average load 0.329745 LDB: TIME 28709.9 LOAD: AVG 0.329745 MAX 0.351576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28709.9 LOAD: AVG 0.329745 MAX 0.351576 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28709.9 LOAD: AVG 0.329745 MAX 0.347263 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28709.9 LDB: =============== DONE WITH MIGRATION ================ 28709.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41783500 -81.4706 -138.914 -43.8205 -138.914 501.666 -105.947 -43.8205 -105.947 -59.6889 GPRESSURE: 41783500 -33.0465 9.34863 -54.7403 -88.024 483.995 -237.065 -75.9463 85.7534 37.3683 PRESSAVG: 41783500 31.3631 20.4935 -45.0304 20.4935 -62.3624 11.0019 -45.0304 11.0019 11.7415 GPRESSAVG: 41783500 29.9952 21.2809 -44.8106 19.1939 -63.3289 10.9034 -45.7461 10.4852 12.6047 TIMING: 41783500 CPU: 28708.9, 0.00936148/step Wall: 28708.9, 0.00936148/step, 21.3663 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41783500 1891.4746 10456.5237 6863.0952 76.2025 -81475.2885 590.0684 0.0000 0.0000 24476.9190 -37121.0052 311.0559 -61597.9242 -36947.5831 310.2320 120.1687 162.7722 348508.6874 -6.4193 -6.9097 PRESSURE: 41784000 -376.513 47.2406 307.921 47.2406 121.342 -265.029 307.921 -265.029 137.757 GPRESSURE: 41784000 -167.296 19.2976 212.653 -99.3889 13.6802 -171.493 418.95 -320.813 202.256 PRESSAVG: 41784000 18.8547 22.0031 -42.252 22.0031 18.0785 29.8877 -42.252 29.8877 -6.84769 GPRESSAVG: 41784000 17.1825 21.2435 -41.6015 21.3686 17.8559 30.1162 -43.195 28.5499 -5.7102 TIMING: 41784000 CPU: 28713.6, 0.00927717/step Wall: 28713.6, 0.00927717/step, 21.1726 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41784000 1948.7177 10491.3984 6751.2230 79.9670 -81523.1696 608.4949 0.0000 0.0000 24426.2351 -37217.1334 310.4118 -61643.3685 -37042.1281 309.5288 -39.1380 16.2133 350464.9520 10.0285 9.7760 PRESSURE: 41784500 -69.4033 -29.0925 109.154 -29.0925 460.408 113.686 109.154 113.686 -37.263 GPRESSURE: 41784500 139.917 -56.4697 110.885 27.6451 448.575 -67.6832 32.8317 55.1888 -84.0783 PRESSAVG: 41784500 15.9572 -25.9443 -8.22951 -25.9443 12.9454 -15.374 -8.22951 -15.374 16.8936 GPRESSAVG: 41784500 13.065 -26.1877 -8.32285 -24.6513 13.9526 -13.6045 -8.17911 -12.8201 16.834 TIMING: 41784500 CPU: 28718.2, 0.00928278/step Wall: 28718.2, 0.00928278/step, 21.1841 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41784500 1877.1650 10485.8116 6841.0137 95.1121 -81330.5727 571.2465 0.0000 0.0000 24388.5428 -37071.6810 309.9328 -61460.2238 -36896.3954 309.7540 117.9138 168.1381 350007.3764 15.2654 14.6172 LDB: ============= START OF LOAD BALANCING ============== 28724.4 LDB: ============== END OF LOAD BALANCING =============== 28724.4 LDB: =============== DONE WITH MIGRATION ================ 28724.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28724.8 LDB: Largest compute 282 load 0.040599 is 12.3% of average load 0.329249 LDB: Average compute 0.011231 is 3.4% of average load 0.329249 LDB: TIME 28724.8 LOAD: AVG 0.329249 MAX 0.359829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28724.8 LOAD: AVG 0.329249 MAX 0.359829 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28724.8 LOAD: AVG 0.329249 MAX 0.347021 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28724.8 LDB: =============== DONE WITH MIGRATION ================ 28724.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41785000 WRITING COORDINATES TO RESTART FILE AT STEP 41785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41785000 204.568 158.314 227.066 158.314 904.504 16.5463 227.066 16.5463 444.255 GPRESSURE: 41785000 190.072 115.978 210.752 65.8634 1019.88 82.1016 -22.0383 55.5889 441.437 PRESSAVG: 41785000 40.6709 38.6682 -6.18689 38.6682 -86.9416 27.9718 -6.18689 27.9718 9.26229 GPRESSAVG: 41785000 40.3958 38.8436 -6.65061 37.3103 -87.1778 26.0189 -7.58857 28.1902 7.18249 TIMING: 41785000 CPU: 28722.9, 0.0093456/step Wall: 28722.9, 0.0093456/step, 21.3261 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41785000 1908.4831 10441.0135 6871.8194 92.2276 -81665.6738 835.1733 0.0000 0.0000 24364.8834 -37152.0736 309.6321 -61516.9570 -36974.8931 310.2953 517.7755 550.4644 350246.5730 -12.3361 -13.1998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41785000 PRESSURE: 41785500 12.0632 326.869 -36.7255 326.869 337.203 -1.08013 -36.7255 -1.08013 457.169 GPRESSURE: 41785500 62.3193 333.542 51.0651 347.133 492.454 108.948 -170.297 -30.0108 417.055 PRESSAVG: 41785500 10.1023 -1.45907 -8.52368 -1.45907 1.46594 47.6588 -8.52368 47.6588 -23.5723 GPRESSAVG: 41785500 9.15423 -2.38039 -8.71264 0.1692 1.9433 49.8032 -7.49702 48.0351 -22.5994 TIMING: 41785500 CPU: 28727.5, 0.00930433/step Wall: 28727.5, 0.00930433/step, 21.2307 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41785500 1886.2614 10360.7260 6812.0636 89.7428 -81589.1075 694.3754 0.0000 0.0000 24441.2915 -37304.6469 310.6031 -61745.9383 -37118.4944 308.8065 268.8116 323.9431 350720.9355 -4.0013 -3.8340 PRESSURE: 41786000 -173.006 -34.9411 116.785 -34.9411 -328.141 -383.522 116.785 -383.522 -22.188 GPRESSURE: 41786000 -32.0215 -100.629 -5.14626 28.8024 -193.891 -528.642 28.8422 -300.111 -180.881 PRESSAVG: 41786000 -3.0295 56.7715 -15.1796 56.7715 9.0637 2.65743 -15.1796 2.65743 4.0005 GPRESSAVG: 41786000 -2.71814 54.5314 -15.3236 58.5485 8.50604 3.57345 -13.2836 1.77027 4.19071 TIMING: 41786000 CPU: 28732.2, 0.0092986/step Wall: 28732.2, 0.0092986/step, 21.2163 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41786000 1895.4699 10456.6182 6857.2591 108.8770 -81420.3041 525.5874 0.0000 0.0000 24489.0127 -37087.4797 311.2096 -61576.4924 -36909.6946 309.3880 -174.4450 -135.5979 349806.7366 3.3449 3.3262 PRESSURE: 41786500 -5.98739 -288.853 -331.593 -288.853 63.8745 61.0179 -331.593 61.0179 381.405 GPRESSURE: 41786500 -14.2203 -229.307 -280.955 -192.96 110.931 -43.6823 -322.084 100.269 417.131 PRESSAVG: 41786500 -15.2138 29.9051 21.0073 29.9051 15.6134 -29.0939 21.0073 -29.0939 15.5498 GPRESSAVG: 41786500 -14.8632 31.6196 22.9257 29.3148 16.8009 -28.0259 20.499 -31.6917 13.8765 TIMING: 41786500 CPU: 28736.8, 0.009264/step Wall: 28736.8, 0.009264/step, 21.1361 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41786500 1931.0683 10421.9447 6851.1426 106.8533 -81724.7036 731.8072 0.0000 0.0000 24374.2600 -37307.6274 309.7513 -61681.8875 -37128.8360 309.5985 146.4308 171.2807 349563.5473 5.3165 5.2714 LDB: ============= START OF LOAD BALANCING ============== 28739.3 LDB: ============== END OF LOAD BALANCING =============== 28739.3 LDB: =============== DONE WITH MIGRATION ================ 28739.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28739.6 LDB: Largest compute 3083 load 0.041482 is 12.6% of average load 0.329330 LDB: Average compute 0.011237 is 3.4% of average load 0.329330 LDB: TIME 28739.6 LOAD: AVG 0.32933 MAX 0.356721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28739.6 LOAD: AVG 0.32933 MAX 0.356721 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28739.6 LOAD: AVG 0.32933 MAX 0.347204 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28739.7 LDB: =============== DONE WITH MIGRATION ================ 28739.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41787000 -90.4677 -466.245 -298.529 -466.245 -31.2006 -74.8961 -298.529 -74.8961 256.691 GPRESSURE: 41787000 -77.2387 -319.685 -365.386 -354.863 -110.495 57.8413 -267.204 -208.071 308.585 PRESSAVG: 41787000 8.64168 -3.06329 28.0697 -3.06329 73.7785 13.2217 28.0697 13.2217 -4.10738 GPRESSAVG: 41787000 9.83185 -4.6927 27.2609 -1.80548 74.0262 12.1235 27.7759 12.8341 -3.69786 TIMING: 41787000 CPU: 28741.5, 0.00935285/step Wall: 28741.5, 0.00935285/step, 21.3375 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41787000 1899.1136 10419.8551 6823.5863 94.2164 -81596.7311 611.1860 0.0000 0.0000 24586.1756 -37162.5981 312.4443 -61748.7737 -36975.3907 310.4822 45.0076 40.2838 350744.1272 26.1043 26.7201 PRESSURE: 41787500 -249.128 323.094 340.941 323.094 -395.573 -341.431 340.941 -341.431 70.5771 GPRESSURE: 41787500 -254.518 232.788 264.568 288.794 -271.327 -224.364 311.696 -273.73 40.0215 PRESSAVG: 41787500 -33.2581 3.48417 29.5846 3.48417 8.85001 20.9427 29.5846 20.9427 3.01732 GPRESSAVG: 41787500 -32.3762 4.70924 29.2458 2.61371 7.88891 20.4109 30.2368 22.6604 1.62743 TIMING: 41787500 CPU: 28746.1, 0.00930206/step Wall: 28746.1, 0.00930206/step, 21.2203 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41787500 1956.1297 10402.4677 6865.8533 90.7756 -81456.6292 513.9054 0.0000 0.0000 24461.8340 -37165.6636 310.8642 -61627.4976 -36982.0885 309.9418 -191.3747 -161.9411 349219.2412 -7.1303 -7.6199 PRESSURE: 41788000 -225.756 -60.1403 604.196 -60.1403 -87.7995 301.202 604.196 301.202 391.771 GPRESSURE: 41788000 -178.147 -51.1345 424.576 -88.4066 12.7396 241.525 502.837 220.66 334.216 PRESSAVG: 41788000 -20.9547 37.266 10.6793 37.266 -33.0856 -20.3075 10.6793 -20.3075 -53.7798 GPRESSAVG: 41788000 -22.6593 36.1479 12.3504 37.0022 -33.4606 -22.3291 9.05508 -21.1464 -52.404 TIMING: 41788000 CPU: 28750.8, 0.00929216/step Wall: 28750.8, 0.00929216/step, 21.1965 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41788000 1868.9181 10410.0683 6814.2598 91.0964 -81223.8952 493.9436 0.0000 0.0000 24409.5733 -37136.0356 310.2000 -61545.6090 -36957.4539 310.2744 26.0719 56.2696 350636.9315 -35.9401 -36.1746 LDB: ============= START OF LOAD BALANCING ============== 28754.2 LDB: ============== END OF LOAD BALANCING =============== 28754.2 LDB: =============== DONE WITH MIGRATION ================ 28754.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28754.5 LDB: Largest compute 1184 load 0.041601 is 12.6% of average load 0.329813 LDB: Average compute 0.011223 is 3.4% of average load 0.329813 LDB: TIME 28754.5 LOAD: AVG 0.329813 MAX 0.356181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28754.5 LOAD: AVG 0.329813 MAX 0.356181 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28754.5 LOAD: AVG 0.329813 MAX 0.346745 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28754.5 LDB: =============== DONE WITH MIGRATION ================ 28754.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41788500 261.651 -304.361 53.9224 -304.361 -485.361 14.9071 53.9224 14.9071 -229.513 GPRESSURE: 41788500 324.826 -239.459 -44.6213 -272.588 -453.858 -137.434 -49.3725 25.8899 -226.893 PRESSAVG: 41788500 34.0706 12.0394 32.8178 12.0394 -52.1453 -5.40092 32.8178 -5.40092 4.37335 GPRESSAVG: 41788500 33.5226 12.3258 32.9598 12.4726 -52.1174 -3.88361 33.1827 -6.38083 5.15209 TIMING: 41788500 CPU: 28755.4, 0.00928704/step Wall: 28755.4, 0.00928704/step, 21.1835 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41788500 1870.6853 10491.2169 6841.4388 83.5770 -81420.8494 557.0664 0.0000 0.0000 24651.3063 -36925.5587 313.2720 -61576.8650 -36750.0455 310.6896 -151.0742 -118.6419 350838.5452 -4.5671 -4.4809 PRESSURE: 41789000 350.581 -60.1452 34.7585 -60.1452 381.103 544.312 34.7585 544.312 -86.978 GPRESSURE: 41789000 351.16 -179.511 -28.5174 0.937199 433.573 410.508 132.981 366.208 -81.5583 PRESSAVG: 41789000 0.943866 -35.3827 54.9656 -35.3827 19.5678 -20.136 54.9656 -20.136 30.3498 GPRESSAVG: 41789000 0.824583 -34.8502 55.0723 -36.9345 19.4123 -21.4739 55.1523 -18.366 29.4596 TIMING: 41789000 CPU: 28760, 0.00923404/step Wall: 28760, 0.00923404/step, 21.0613 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41789000 1858.7043 10529.2568 6864.5681 82.1530 -81696.2265 623.7599 0.0000 0.0000 24704.3851 -37033.3992 313.9465 -61737.7843 -36863.3806 311.2834 214.9022 234.3916 348739.0252 16.9538 16.5655 PRESSURE: 41789500 -58.0782 169.644 -497.518 169.644 -330.713 421.905 -497.518 421.905 168.714 GPRESSURE: 41789500 -141.321 -90.0816 -351.958 -16.3045 -192.853 359.754 -517.917 608.346 125.378 PRESSAVG: 41789500 -8.7493 -70.734 27.9875 -70.734 -2.96965 -5.77364 27.9875 -5.77364 -13.8878 GPRESSAVG: 41789500 -7.98265 -71.1345 28.9296 -70.837 -4.67722 -4.54727 27.989 -3.62276 -13.42 TIMING: 41789500 CPU: 28764.7, 0.00926576/step Wall: 28764.7, 0.00926576/step, 21.1324 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41789500 1830.7457 10575.3664 6879.6599 86.6492 -81151.7672 400.6829 0.0000 0.0000 24365.0271 -37013.6359 309.6339 -61378.6630 -36838.6719 310.7209 -73.3593 -69.5988 350567.5071 -8.5356 -8.6933 LDB: ============= START OF LOAD BALANCING ============== 28769 LDB: ============== END OF LOAD BALANCING =============== 28769 LDB: =============== DONE WITH MIGRATION ================ 28769 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28769.4 LDB: Largest compute 3084 load 0.044850 is 13.6% of average load 0.329378 LDB: Average compute 0.011275 is 3.4% of average load 0.329378 LDB: TIME 28769.4 LOAD: AVG 0.329378 MAX 0.358108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28769.4 LOAD: AVG 0.329378 MAX 0.358108 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28769.4 LOAD: AVG 0.329378 MAX 0.346763 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28769.4 LDB: =============== DONE WITH MIGRATION ================ 28769.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41790000 WRITING COORDINATES TO RESTART FILE AT STEP 41790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41790000 195.9 108.965 -19.5775 108.965 -341.833 147.467 -19.5775 147.467 1067.55 GPRESSURE: 41790000 150.447 -29.7132 -97.7079 73.8623 -173.928 226.913 -18.6518 -10.9531 978.755 PRESSAVG: 41790000 26.5121 -16.2617 -0.293671 -16.2617 7.40122 10.9099 -0.293671 10.9099 9.11416 GPRESSAVG: 41790000 26.1583 -16.8497 -0.500898 -18.133 9.6431 9.41372 0.934756 9.97951 10.0439 TIMING: 41790000 CPU: 28769.4, 0.0093739/step Wall: 28769.4, 0.0093739/step, 21.3777 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41790000 1967.4084 10424.8727 6801.2121 82.2955 -81473.6011 621.4570 0.0000 0.0000 24306.4328 -37269.9227 308.8893 -61576.3554 -37107.6056 310.8674 307.2042 318.4246 349677.9164 14.3425 15.2818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41790000 PRESSURE: 41790500 -234.69 29.8796 -211.151 29.8796 205.597 130.404 -211.151 130.404 147.292 GPRESSURE: 41790500 -318.423 -22.3958 -345.485 30.8729 376.174 301.503 -94.1478 -99.705 80.723 PRESSAVG: 41790500 14.4071 -5.03535 36.0415 -5.03535 14.1114 27.8619 36.0415 27.8619 20.9495 GPRESSAVG: 41790500 14.2627 -3.84956 35.8653 -3.2126 13.8624 28.7125 34.7554 30.2092 20.6029 TIMING: 41790500 CPU: 28774, 0.00927725/step Wall: 28774, 0.00927725/step, 21.156 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41790500 1851.4553 10398.1192 6853.6500 76.4638 -81235.6606 559.1711 0.0000 0.0000 24551.3494 -36945.4518 312.0017 -61496.8012 -36765.0041 310.0753 39.3997 46.1578 350180.3990 16.4894 16.2426 PRESSURE: 41791000 3.30115 59.5885 -157.105 59.5885 -446.95 140.86 -157.105 140.86 -329.933 GPRESSURE: 41791000 -45.622 -4.22974 -160.338 36.4088 -420.388 -1.95832 -230.731 137.588 -203.381 PRESSAVG: 41791000 -32.4613 9.71385 -2.62619 9.71385 -1.22699 26.3679 -2.62619 26.3679 -17.5916 GPRESSAVG: 41791000 -32.8848 7.67203 -2.93742 9.89868 -2.82615 27.761 -3.02935 26.8565 -16.6646 TIMING: 41791000 CPU: 28778.7, 0.00932219/step Wall: 28778.7, 0.00932219/step, 21.2572 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41791000 1882.2269 10381.2554 6880.0801 78.5937 -81550.6040 728.8656 0.0000 0.0000 24313.2526 -37286.3297 308.9760 -61599.5823 -37109.6560 309.9134 -257.8605 -223.1304 350334.0525 -17.0933 -17.4585 LDB: ============= START OF LOAD BALANCING ============== 28783.9 LDB: ============== END OF LOAD BALANCING =============== 28783.9 LDB: =============== DONE WITH MIGRATION ================ 28783.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28784.3 LDB: Largest compute 1184 load 0.041808 is 12.7% of average load 0.329910 LDB: Average compute 0.011260 is 3.4% of average load 0.329910 LDB: TIME 28784.3 LOAD: AVG 0.32991 MAX 0.350972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28784.3 LOAD: AVG 0.32991 MAX 0.350972 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28784.3 LOAD: AVG 0.32991 MAX 0.347466 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28784.3 LDB: =============== DONE WITH MIGRATION ================ 28784.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41791500 69.1802 204.868 -141.583 204.868 66.8651 346.674 -141.583 346.674 -312.845 GPRESSURE: 41791500 173.856 206.019 -354.488 341.208 4.76104 131.924 -73.6934 334.382 -273.322 PRESSAVG: 41791500 55.3051 -19.9502 -71.4671 -19.9502 -13.9033 -8.96 -71.4671 -8.96 56.1135 GPRESSAVG: 41791500 53.8239 -19.0265 -71.7302 -20.195 -14.0507 -9.07631 -70.0308 -9.24527 56.443 TIMING: 41791500 CPU: 28783.3, 0.00930827/step Wall: 28783.3, 0.00930827/step, 21.2241 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41791500 1858.7301 10495.0381 6876.4363 84.4375 -81317.8194 654.3111 0.0000 0.0000 24333.0315 -37015.8348 309.2273 -61348.8663 -36837.4257 310.0219 -58.9334 -31.5682 349843.3365 32.5051 32.0721 PRESSURE: 41792000 351.604 -46.5344 -106.517 -46.5344 -635.375 155.033 -106.517 155.033 -491.217 GPRESSURE: 41792000 250.721 163.16 -157.231 -92.1721 -455.961 263.378 -103.357 92.8252 -436.284 PRESSAVG: 41792000 4.0991 46.6138 24.5928 46.6138 36.9308 69.2601 24.5928 69.2601 11.8495 GPRESSAVG: 41792000 3.93882 45.7294 24.9163 46.8607 37.3309 69.8727 26.0444 69.5196 11.6996 TIMING: 41792000 CPU: 28788, 0.00928645/step Wall: 28788, 0.00928645/step, 21.1731 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41792000 1861.1493 10324.8238 6822.2109 88.5958 -80996.6472 288.2086 0.0000 0.0000 24605.2311 -37006.4279 312.6865 -61611.6589 -36827.8162 310.4579 -258.3291 -213.8415 350267.2123 17.6265 17.6564 PRESSURE: 41792500 -22.7183 -81.5134 -293.405 -81.5134 -329.151 -205.991 -293.405 -205.991 -331.763 GPRESSURE: 41792500 27.1783 -77.6469 -415.414 -13.9875 -393.129 -156.874 -128.484 -125.081 -213.216 PRESSAVG: 41792500 39.913 32.5386 42.0861 32.5386 -11.4913 55.2471 42.0861 55.2471 13.0996 GPRESSAVG: 41792500 39.5741 32.6199 42.3467 32.1989 -10.5108 56.4689 42.0803 55.0083 11.3866 TIMING: 41792500 CPU: 28792.6, 0.00930565/step Wall: 28792.6, 0.00930564/step, 21.2156 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41792500 1930.8753 10401.0392 6826.3671 91.9521 -81367.4646 611.6725 0.0000 0.0000 24443.2304 -37062.3280 310.6278 -61505.5584 -36890.2251 310.2959 -227.8775 -193.0554 350363.6509 13.8404 13.4833 LDB: ============= START OF LOAD BALANCING ============== 28798.8 LDB: ============== END OF LOAD BALANCING =============== 28798.8 LDB: =============== DONE WITH MIGRATION ================ 28798.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28799.2 LDB: Largest compute 1184 load 0.042486 is 12.9% of average load 0.329185 LDB: Average compute 0.011225 is 3.4% of average load 0.329185 LDB: TIME 28799.2 LOAD: AVG 0.329185 MAX 0.359318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28799.2 LOAD: AVG 0.329185 MAX 0.359318 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28799.2 LOAD: AVG 0.329185 MAX 0.346439 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28799.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28799.2 PRESSURE: 41793000 0.607546 54.5079 296.867 54.5079 -507.154 241.569 296.867 241.569 201.802 GPRESSURE: 41793000 21.5438 19.6155 53.687 -49.7577 -464.355 319.451 415.46 157.614 125.501 PRESSAVG: 41793000 -26.2689 -6.06087 27.5436 -6.06087 18.3602 -31.1224 27.5436 -31.1224 -11.9913 GPRESSAVG: 41793000 -25.8849 -5.75259 29.6365 -5.87141 18.9872 -32.6308 27.6986 -30.7752 -11.9637 TIMING: 41793000 CPU: 28797.3, 0.00931991/step Wall: 28797.3, 0.00931992/step, 21.2468 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41793000 1925.1838 10473.9190 6805.2910 92.9052 -81264.1354 588.1838 0.0000 0.0000 24314.0549 -37064.5977 308.9862 -61378.6526 -36885.0128 310.9261 -101.5815 -105.7702 350141.8355 -6.6334 -6.2871 PRESSURE: 41793500 -530.949 102.466 36.4258 102.466 607.877 -367.809 36.4258 -367.809 388.816 GPRESSURE: 41793500 -312.243 -8.46735 -58.868 215.788 518.382 -312.565 -52.7385 -405.678 376.635 PRESSAVG: 41793500 2.92717 1.03259 15.5033 1.03259 3.74404 1.58067 15.5033 1.58067 3.52835 GPRESSAVG: 41793500 2.68282 4.60863 17.7168 -0.780513 5.15771 0.571783 16.2279 1.27193 3.66639 TIMING: 41793500 CPU: 28801.9, 0.00930153/step Wall: 28801.9, 0.00930153/step, 21.2036 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41793500 1892.2933 10558.0335 6819.1257 98.7480 -81281.0155 705.2980 0.0000 0.0000 24337.6511 -36869.8659 309.2860 -61207.5170 -36684.7976 311.0028 155.2479 194.2579 349178.1676 3.3999 3.8356 PRESSURE: 41794000 -418.846 154.438 87.9589 154.438 -65.6729 234.115 87.9589 234.115 -551.405 GPRESSURE: 41794000 -343.058 133.357 146.34 109.562 -127.992 176.909 -19.5652 266.078 -461.189 PRESSAVG: 41794000 -4.81277 7.51705 33.5119 7.51705 7.35655 2.19857 33.5119 2.19857 14.5238 GPRESSAVG: 41794000 -4.50548 6.11241 34.3657 9.61329 6.92376 1.58968 35.118 1.97838 14.9963 TIMING: 41794000 CPU: 28806.5, 0.00924749/step Wall: 28806.5, 0.00924749/step, 21.0791 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41794000 1941.0566 10400.4657 6928.2215 104.8359 -81594.2462 645.2463 0.0000 0.0000 24362.8942 -37211.5259 309.6068 -61574.4201 -37046.0345 309.9396 -345.3081 -310.7463 350708.0909 5.6892 5.8048 PRESSURE: 41794500 -163.57 314.309 188.283 314.309 -119.345 -395.272 188.283 -395.272 103.339 GPRESSURE: 41794500 -54.7486 212.297 47.7479 230.586 -111.689 -156.809 197.8 -313.331 55.4873 PRESSAVG: 41794500 22.1566 -1.33749 25.0617 -1.33749 35.2763 70.618 25.0617 70.618 -2.65058 GPRESSAVG: 41794500 23.2407 -2.55069 24.0446 -0.383135 35.1796 70.5931 25.4898 69.9776 -1.66985 TIMING: 41794500 CPU: 28811.2, 0.00928554/step Wall: 28811.2, 0.00928554/step, 21.1646 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41794500 1888.0116 10347.1974 6917.4064 87.1383 -81548.6868 706.0914 0.0000 0.0000 24092.4118 -37510.4299 306.1695 -61602.8416 -37324.9266 308.9333 -59.8589 -36.9834 349503.6061 18.2608 18.9168 LDB: ============= START OF LOAD BALANCING ============== 28813.6 LDB: ============== END OF LOAD BALANCING =============== 28813.6 LDB: =============== DONE WITH MIGRATION ================ 28813.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28814 LDB: Largest compute 3020 load 0.043032 is 13.1% of average load 0.329412 LDB: Average compute 0.011249 is 3.4% of average load 0.329412 LDB: TIME 28814 LOAD: AVG 0.329412 MAX 0.353647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28814 LOAD: AVG 0.329412 MAX 0.353647 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28814 LOAD: AVG 0.329412 MAX 0.346879 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28814 LDB: =============== DONE WITH MIGRATION ================ 28814 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41795000 WRITING COORDINATES TO RESTART FILE AT STEP 41795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41795000 -568.086 -116.841 225.266 -116.841 209.435 -173.246 225.266 -173.246 -397.887 GPRESSURE: 41795000 -433.488 93.3981 81.6632 -113.593 82.8052 -76.709 403.872 -212.497 -321.587 PRESSAVG: 41795000 -8.27017 40.6288 24.2572 40.6288 -4.15206 11.9184 24.2572 11.9184 10.9739 GPRESSAVG: 41795000 -8.64369 41.8778 24.0249 40.8952 -4.87593 12.014 24.3261 12.5384 10.454 TIMING: 41795000 CPU: 28815.9, 0.00936428/step Wall: 28815.9, 0.00936428/step, 21.3428 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41795000 1880.2749 10466.7616 6811.7128 68.0511 -81451.9586 487.9636 0.0000 0.0000 24208.5622 -37528.6324 307.6456 -61737.1946 -37354.0190 308.0103 -252.1797 -224.0900 350876.7250 -0.4828 -1.0219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41795000 PRESSURE: 41795500 -251.467 23.5137 155.059 23.5137 23.2184 -175.515 155.059 -175.515 -414.523 GPRESSURE: 41795500 -63.9519 -8.79379 240.272 35.6708 -39.9685 -38.237 318.544 -371.931 -479.741 PRESSAVG: 41795500 3.20182 22.9914 56.9353 22.9914 -6.63671 -42.9919 56.9353 -42.9919 2.61655 GPRESSAVG: 41795500 4.06777 22.6749 58.4506 22.1176 -6.23205 -43.9949 58.8223 -43.1208 1.62943 TIMING: 41795500 CPU: 28820.5, 0.00933399/step Wall: 28820.5, 0.00933399/step, 21.2724 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41795500 1872.8445 10518.7429 6829.8797 84.8096 -81604.6404 536.9928 0.0000 0.0000 24214.6349 -37546.7359 307.7227 -61761.3708 -37377.1622 308.4572 -214.2571 -194.5538 350340.3722 -0.2728 -0.1783 PRESSURE: 41796000 -343.66 133.623 276.716 133.623 25.9221 416.414 276.716 416.414 201.124 GPRESSURE: 41796000 -423.869 -45.2803 279.7 285.42 214.762 464.507 294.538 321.327 157.837 PRESSAVG: 41796000 56.0723 55.719 51.1396 55.719 -63.3987 -29.2967 51.1396 -29.2967 1.54405 GPRESSAVG: 41796000 54.6891 56.7335 52.3403 58.0716 -64.9616 -29.0877 50.5117 -30.0104 2.27163 TIMING: 41796000 CPU: 28825.2, 0.00932478/step Wall: 28825.2, 0.00932478/step, 21.2501 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41796000 1900.0838 10363.3084 6801.1790 86.5441 -81752.8115 914.3703 0.0000 0.0000 24226.7304 -37460.5955 307.8764 -61687.3259 -37284.1717 309.3485 -38.8713 -17.0901 350619.5033 -1.9274 -2.6670 LDB: ============= START OF LOAD BALANCING ============== 28828.6 LDB: ============== END OF LOAD BALANCING =============== 28828.6 LDB: =============== DONE WITH MIGRATION ================ 28828.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28829 LDB: Largest compute 3083 load 0.042432 is 12.9% of average load 0.329727 LDB: Average compute 0.011242 is 3.4% of average load 0.329727 LDB: TIME 28829 LOAD: AVG 0.329727 MAX 0.361336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28829 LOAD: AVG 0.329727 MAX 0.361336 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28829 LOAD: AVG 0.329727 MAX 0.347638 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28829 LDB: =============== DONE WITH MIGRATION ================ 28829 Info: useSync: 1 useProxySync: 0 PRESSURE: 41796500 -116.33 -256.971 -425.32 -256.971 -320.805 -284.745 -425.32 -284.745 240.784 GPRESSURE: 41796500 -60.3098 -316.864 -389.263 -360.399 -245.186 -128.155 -274.326 -240.148 132.465 PRESSAVG: 41796500 5.76566 20.0043 9.05747 20.0043 -104.298 5.96147 9.05747 5.96147 -24.55 GPRESSAVG: 41796500 6.84401 19.6331 9.61726 18.7738 -106.04 6.11489 6.61751 8.20834 -24.1356 TIMING: 41796500 CPU: 28829.9, 0.00932923/step Wall: 28829.9, 0.00932923/step, 21.259 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41796500 1927.6431 10439.4233 6894.9402 87.8213 -81711.8820 746.1518 0.0000 0.0000 24114.6781 -37501.2243 306.4525 -61615.9024 -37326.9463 308.3667 -65.4504 -57.6771 350173.8961 -41.0273 -41.1106 PRESSURE: 41797000 -622.203 -64.7299 278.356 -64.7299 169.078 -32.2222 278.356 -32.2222 228.78 GPRESSURE: 41797000 -573.682 84.5452 72.1445 -3.3981 116.96 -63.9665 475.947 84.2669 261.545 PRESSAVG: 41797000 37.3427 14.4919 78.0594 14.4919 11.8539 37.7295 78.0594 37.7295 15.5211 GPRESSAVG: 41797000 35.1714 14.3514 76.4106 14.3017 13.0567 37.4189 80.0526 36.2039 15.7053 TIMING: 41797000 CPU: 28834.5, 0.00928617/step Wall: 28834.5, 0.00928617/step, 21.1596 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41797000 1928.7134 10430.9024 6935.3238 82.2067 -81402.7057 396.1178 0.0000 0.0000 24244.6010 -37384.8405 308.1035 -61629.4415 -37214.0480 308.1380 -74.7816 -65.0589 349692.7051 21.5726 21.3111 PRESSURE: 41797500 -562.143 279.205 88.6282 279.205 -189.742 107.319 88.6282 107.319 -274.105 GPRESSURE: 41797500 -492.961 363.204 126.356 209.511 -18.9067 131.58 70.1729 -41.0663 -365.614 PRESSAVG: 41797500 11.3769 55.2571 47.0976 55.2571 21.4088 16.5666 47.0976 16.5666 -20.0048 GPRESSAVG: 41797500 11.8916 55.2504 49.223 55.9623 19.8998 17.0218 47.4204 18.0513 -20.1872 TIMING: 41797500 CPU: 28839.1, 0.00927474/step Wall: 28839.1, 0.00927475/step, 21.1323 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41797500 1950.3515 10384.9259 6843.7018 84.0469 -81209.4100 428.7444 0.0000 0.0000 24238.6138 -37279.0258 308.0275 -61517.6396 -37102.9750 309.7929 -341.9970 -292.4942 349632.4695 4.2603 3.8681 LDB: ============= START OF LOAD BALANCING ============== 28843.5 LDB: ============== END OF LOAD BALANCING =============== 28843.5 LDB: =============== DONE WITH MIGRATION ================ 28843.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28843.8 LDB: Largest compute 1272 load 0.041738 is 12.6% of average load 0.330410 LDB: Average compute 0.011278 is 3.4% of average load 0.330410 LDB: TIME 28843.8 LOAD: AVG 0.33041 MAX 0.357301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28843.8 LOAD: AVG 0.33041 MAX 0.357301 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28843.8 LOAD: AVG 0.33041 MAX 0.347872 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28843.8 LDB: =============== DONE WITH MIGRATION ================ 28843.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41798000 -366.203 -134.353 -74.1611 -134.353 -85.1375 -39.7671 -74.1611 -39.7671 107.43 GPRESSURE: 41798000 -288.095 -278.766 -21.9341 11.6551 -40.9218 -50.8519 -34.9446 105.835 95.1717 PRESSAVG: 41798000 34.3397 12.173 7.2854 12.173 -2.83064 -4.66629 7.2854 -4.66629 4.35147 GPRESSAVG: 41798000 32.1607 11.0486 6.42019 11.7724 -2.97247 -6.09352 9.60381 -6.17033 4.85356 TIMING: 41798000 CPU: 28843.8, 0.00930408/step Wall: 28843.8, 0.00930408/step, 21.1978 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41798000 1921.8243 10343.0319 6862.4730 86.5117 -81418.6082 677.6260 0.0000 0.0000 24468.0567 -37059.0847 310.9432 -61527.1414 -36884.0599 309.9213 -114.6370 -77.9485 350753.8089 11.9535 11.3472 PRESSURE: 41798500 70.4586 -86.8582 -113.889 -86.8582 -178.734 150.216 -113.889 150.216 -150.524 GPRESSURE: 41798500 -91.6909 -93.3966 -130.402 -158.254 -3.44466 278.764 -131.746 -114.589 -111.907 PRESSAVG: 41798500 108.633 33.5733 45.1817 33.5733 -53.7854 -16.4453 45.1817 -16.4453 -5.14115 GPRESSAVG: 41798500 107.986 33.2051 45.0299 34.9142 -52.8796 -14.9835 44.7145 -18.4782 -4.43383 TIMING: 41798500 CPU: 28848.4, 0.00924483/step Wall: 28848.4, 0.00924482/step, 21.0615 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41798500 1927.3756 10331.4970 6838.5089 84.9807 -81369.8852 695.2488 0.0000 0.0000 24486.9447 -37005.3296 311.1833 -61492.2743 -36816.2077 311.0240 -86.2664 -69.0142 349791.7606 16.5688 16.8908 PRESSURE: 41799000 -667.088 103.465 -137.84 103.465 -257.815 47.0103 -137.84 47.0103 352.599 GPRESSURE: 41799000 -529.537 118.098 -91.7488 -29.3423 -169.056 147.401 -125.916 -155.858 191.376 PRESSAVG: 41799000 -13.8011 11.9438 53.8643 11.9438 11.291 16.0721 53.8643 16.0721 -2.84671 GPRESSAVG: 41799000 -12.6153 13.7569 51.025 11.8558 10.1622 16.0773 53.6681 16.7751 -3.89481 TIMING: 41799000 CPU: 28853.1, 0.00927286/step Wall: 28853.1, 0.00927286/step, 21.1241 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41799000 1915.1862 10374.1112 6843.9385 78.5270 -81264.9848 609.5941 0.0000 0.0000 24552.6648 -36890.9629 312.0185 -61443.6277 -36715.7277 311.1148 -190.7680 -169.0725 350853.6214 -1.7856 -2.1160 LDB: ============= START OF LOAD BALANCING ============== 28858.3 LDB: ============== END OF LOAD BALANCING =============== 28858.3 LDB: =============== DONE WITH MIGRATION ================ 28858.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28858.7 LDB: Largest compute 3084 load 0.042896 is 13.0% of average load 0.330532 LDB: Average compute 0.011241 is 3.4% of average load 0.330532 LDB: TIME 28858.7 LOAD: AVG 0.330532 MAX 0.350832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28858.7 LOAD: AVG 0.330532 MAX 0.350832 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28858.7 LOAD: AVG 0.330532 MAX 0.348322 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28858.7 LDB: =============== DONE WITH MIGRATION ================ 28858.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41799500 659.865 -16.2604 180.211 -16.2604 156.022 -367.753 180.211 -367.753 410.642 GPRESSURE: 41799500 596.437 75.7206 74.6826 72.8174 266.439 -296.032 -165.215 -314.811 386.765 PRESSAVG: 41799500 10.4736 34.0562 15.204 34.0562 12.3996 18.1493 15.204 18.1493 12.262 GPRESSAVG: 41799500 10.1508 32.5433 15.0144 34.678 13.3793 21.4997 12.916 16.2908 12.5922 TIMING: 41799500 CPU: 28857.7, 0.00937668/step Wall: 28857.7, 0.00937669/step, 21.3593 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41799500 1898.8374 10466.3393 6855.1219 84.6398 -81226.6421 653.4672 0.0000 0.0000 24577.9974 -36690.2391 312.3404 -61268.2366 -36523.5022 312.2864 408.8432 416.5473 349587.3413 11.7117 12.0408 WRITING COORDINATES TO DCD FILE AT STEP 41800000 WRITING COORDINATES TO RESTART FILE AT STEP 41800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41800000 300.632 -139.343 -37.764 -139.343 -67.1953 8.19595 -37.764 8.19595 330.652 GPRESSURE: 41800000 378.861 -108.743 -43.7039 -23.9297 -11.8839 174.493 76.994 -142.584 225.549 PRESSAVG: 41800000 -17.8798 5.47804 17.8888 5.47804 45.302 -3.20974 17.8888 -3.20974 12.8718 GPRESSAVG: 41800000 -19.3784 5.30202 18.2167 2.10803 44.5572 -3.35913 19.0279 -1.22177 13.5141 TIMING: 41800000 CPU: 28862.4, 0.00932262/step Wall: 28862.4, 0.00932262/step, 21.2348 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41800000 1938.2835 10511.1252 6895.6174 86.4705 -81641.2463 751.1938 0.0000 0.0000 24460.4455 -36998.1105 310.8465 -61458.5560 -36818.8896 310.7047 188.0297 197.5085 349436.9416 13.4314 12.8976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41800000 PRESSURE: 41800500 7.4089 13.7757 -46.4321 13.7757 623.031 -21.7917 -46.4321 -21.7917 243.748 GPRESSURE: 41800500 105.287 -41.6025 -129.214 -121.062 567.97 56.1902 -73.4558 -55.389 354.511 PRESSAVG: 41800500 -7.4671 25.4986 -6.22218 25.4986 6.40613 35.0042 -6.22218 35.0042 -17.2148 GPRESSAVG: 41800500 -7.10506 26.7721 -7.23218 24.8735 7.37741 33.6063 -7.16095 34.0861 -17.0967 TIMING: 41800500 CPU: 28867, 0.00925385/step Wall: 28867, 0.00925385/step, 21.0769 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41800500 1900.7808 10419.1727 6836.9352 87.6666 -81616.2428 727.6302 0.0000 0.0000 24606.4643 -37037.5929 312.7022 -61644.0573 -36848.6574 311.1250 291.3962 342.5894 348735.5580 -6.0919 -5.6081 LDB: ============= START OF LOAD BALANCING ============== 28873.2 LDB: ============== END OF LOAD BALANCING =============== 28873.2 LDB: =============== DONE WITH MIGRATION ================ 28873.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28873.6 LDB: Largest compute 454 load 0.043096 is 13.1% of average load 0.329687 LDB: Average compute 0.011233 is 3.4% of average load 0.329687 LDB: TIME 28873.6 LOAD: AVG 0.329687 MAX 0.352537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28873.6 LOAD: AVG 0.329687 MAX 0.352537 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28873.6 LOAD: AVG 0.329687 MAX 0.347491 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28873.6 LDB: =============== DONE WITH MIGRATION ================ 28873.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41801000 -311.136 226.291 -421.659 226.291 -40.3322 65.0879 -421.659 65.0879 273.736 GPRESSURE: 41801000 -232.53 101.379 -377.925 231.758 -13.0891 -128.111 -330.272 255.812 260.146 PRESSAVG: 41801000 54.2758 -4.80318 33.6418 -4.80318 -7.92728 20.1267 33.6418 20.1267 -3.71439 GPRESSAVG: 41801000 55.7411 -4.20327 35.8813 -6.13424 -8.38505 21.2471 36.0699 20.6495 -4.10444 TIMING: 41801000 CPU: 28871.7, 0.00930804/step Wall: 28871.7, 0.00930804/step, 21.1991 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41801000 1920.4820 10389.5767 6818.4239 80.6744 -81612.7638 749.7114 0.0000 0.0000 24545.8824 -37108.0131 311.9323 -61653.8954 -36919.0018 310.5174 -25.9110 4.8424 351396.3892 14.2114 14.4172 PRESSURE: 41801500 207.26 49.6504 -197.332 49.6504 12.2533 493.684 -197.332 493.684 -348.486 GPRESSURE: 41801500 -14.7419 91.0009 -169.358 41.434 84.5047 309.218 -26.2003 530.05 -176.384 PRESSAVG: 41801500 106.696 -20.1843 -9.28333 -20.1843 -43.694 8.08165 -9.28333 8.08165 -10.4894 GPRESSAVG: 41801500 105.442 -20.7145 -10.6443 -20.6465 -44.1352 9.08669 -11.4286 7.862 -7.63736 TIMING: 41801500 CPU: 28876.3, 0.00929929/step Wall: 28876.3, 0.00929929/step, 21.1778 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41801500 1874.4834 10384.1275 6834.2139 83.1951 -81229.4898 551.3060 0.0000 0.0000 24574.7977 -36927.3662 312.2997 -61502.1639 -36744.0888 310.2278 -42.9906 -35.5403 349257.8555 17.5040 17.8896 PRESSURE: 41802000 220.956 -51.0678 -136.316 -51.0678 40.8781 140.787 -136.316 140.787 -26.4092 GPRESSURE: 41802000 320.947 -228.199 59.2526 -45.5009 124.942 202.549 -321.714 106.95 -77.5979 PRESSAVG: 41802000 20.9018 3.37815 104.912 3.37815 -36.1739 9.45911 104.912 9.45911 -7.93436 GPRESSAVG: 41802000 22.2256 2.78918 105.563 1.86039 -34.8827 9.52462 102.999 8.86232 -8.30582 TIMING: 41802000 CPU: 28881.1, 0.00952136/step Wall: 28881.1, 0.00952136/step, 21.6823 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41802000 1884.3372 10420.5480 6865.5116 89.0096 -81510.7985 539.9817 0.0000 0.0000 24456.3431 -37255.0673 310.7944 -61711.4104 -37071.3792 310.0151 78.4748 122.7638 349630.5892 -7.7355 -6.9876 PRESSURE: 41802500 -329.441 -344.823 -160.988 -344.823 138.428 -76.6198 -160.988 -76.6198 85.2711 GPRESSURE: 41802500 -351.768 -280.923 -61.5511 -281.075 168.985 -75.224 -158.16 73.9166 197.555 PRESSAVG: 41802500 28.869 5.94819 -12.4826 5.94819 -33.0689 54.9293 -12.4826 54.9293 19.8445 GPRESSAVG: 41802500 28.8238 5.95479 -10.4953 6.33492 -35.1679 55.357 -13.9206 56.0773 18.5782 TIMING: 41802500 CPU: 28885.8, 0.00948234/step Wall: 28885.8, 0.00948234/step, 21.5921 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41802500 1834.2587 10319.9221 6840.3591 82.1370 -81340.8605 573.6696 0.0000 0.0000 24246.7451 -37443.7689 308.1308 -61690.5140 -37258.2733 309.3766 -35.2475 4.9241 350851.3006 5.2149 4.0780 LDB: ============= START OF LOAD BALANCING ============== 28888.3 LDB: ============== END OF LOAD BALANCING =============== 28888.3 LDB: =============== DONE WITH MIGRATION ================ 28888.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28888.7 LDB: Largest compute 1184 load 0.043683 is 13.3% of average load 0.328632 LDB: Average compute 0.011234 is 3.4% of average load 0.328632 LDB: TIME 28888.7 LOAD: AVG 0.328632 MAX 0.359237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28888.7 LOAD: AVG 0.328632 MAX 0.359237 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28888.7 LOAD: AVG 0.328632 MAX 0.346271 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28888.7 LDB: =============== DONE WITH MIGRATION ================ 28888.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41803000 -556.138 -6.30065 266.534 -6.30065 10.9454 232.414 266.534 232.414 -113.67 GPRESSURE: 41803000 -382.225 20.9054 386.56 158.188 -131.322 222.997 5.05789 -2.97531 -54.6157 PRESSAVG: 41803000 -40.7183 -16.0243 49.6657 -16.0243 -0.647156 -48.3001 49.6657 -48.3001 3.35341 GPRESSAVG: 41803000 -40.5355 -16.3926 49.5078 -13.0912 -1.59218 -48.6798 49.7045 -48.6812 3.37449 TIMING: 41803000 CPU: 28890.5, 0.0093618/step Wall: 28890.5, 0.00936179/step, 21.3163 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41803000 1903.1073 10376.6016 6852.2364 91.6822 -81324.6307 499.8909 0.0000 0.0000 24334.4447 -37266.6676 309.2453 -61601.1123 -37099.0754 309.0180 -219.6210 -189.3876 351290.6748 -12.6707 -12.9177 PRESSURE: 41803500 -186.8 110.142 48.4083 110.142 73.4956 123.283 48.4083 123.283 89.8021 GPRESSURE: 41803500 -179.094 94.1943 53.32 -11.5868 231.554 187.843 27.4599 57.4616 -22.6086 PRESSAVG: 41803500 29.6556 8.67785 -9.19453 8.67785 -38.1573 -27.4292 -9.19453 -27.4292 2.43863 GPRESSAVG: 41803500 28.8474 8.41084 -9.22193 8.18492 -35.0476 -25.4234 -11.3467 -26.9981 1.99724 TIMING: 41803500 CPU: 28895.2, 0.00929496/step Wall: 28895.2, 0.00929496/step, 21.1628 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41803500 1922.5281 10482.2636 6819.4723 90.4326 -81184.4591 441.5775 0.0000 0.0000 24642.2764 -36785.9086 313.1573 -61428.1850 -36606.5926 309.7952 -7.8341 9.9505 350563.7618 -2.0210 -1.4010 PRESSURE: 41804000 69.403 -154.814 329.857 -154.814 -418.67 -394.569 329.857 -394.569 -237.357 GPRESSURE: 41804000 148.649 -197.853 189.895 -83.4123 -318.161 -485.181 331.456 -352.928 -328.689 PRESSAVG: 41804000 0.786067 -3.77613 5.53449 -3.77613 -23.5629 -31.2032 5.53449 -31.2032 13.3328 GPRESSAVG: 41804000 -0.0984492 -1.93917 6.0852 -2.96896 -25.72 -31.0902 6.26195 -32.093 14.0995 TIMING: 41804000 CPU: 28899.8, 0.00933216/step Wall: 28899.8, 0.00933216/step, 21.2462 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41804000 1916.8572 10424.6972 6886.6573 96.7235 -81737.2206 799.0148 0.0000 0.0000 24780.0436 -36833.2271 314.9080 -61613.2707 -36656.9459 311.6442 -195.5413 -166.0671 351057.1709 -3.1480 -3.9063 LDB: ============= START OF LOAD BALANCING ============== 28903.2 LDB: ============== END OF LOAD BALANCING =============== 28903.2 LDB: =============== DONE WITH MIGRATION ================ 28903.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28903.6 LDB: Largest compute 1118 load 0.040455 is 12.3% of average load 0.327895 LDB: Average compute 0.011249 is 3.4% of average load 0.327895 LDB: TIME 28903.6 LOAD: AVG 0.327895 MAX 0.356238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28903.6 LOAD: AVG 0.327895 MAX 0.356238 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28903.6 LOAD: AVG 0.327895 MAX 0.345376 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28903.6 LDB: =============== DONE WITH MIGRATION ================ 28903.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41804500 44.6224 -419.747 476.744 -419.747 115.999 184.396 476.744 184.396 253.008 GPRESSURE: 41804500 160.626 -142.987 483.483 -363.175 129.811 176.677 395.833 98.7645 238.895 PRESSAVG: 41804500 66.5751 15.8989 45.3789 15.8989 -56.5573 -42.0948 45.3789 -42.0948 16.1334 GPRESSAVG: 41804500 67.142 15.6731 43.5589 16.5148 -56.3327 -40.5055 45.6751 -42.7171 15.0997 TIMING: 41804500 CPU: 28904.5, 0.00929836/step Wall: 28904.5, 0.00929836/step, 21.168 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41804500 1885.2041 10386.6679 6815.7674 77.1740 -81252.9615 575.6594 0.0000 0.0000 24613.2833 -36899.2054 312.7888 -61512.4887 -36716.1843 310.6219 137.8765 176.4443 351775.1086 8.7171 8.6364 WRITING COORDINATES TO DCD FILE AT STEP 41805000 WRITING COORDINATES TO RESTART FILE AT STEP 41805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41805000 711.545 178.864 -18.1029 178.864 339.562 -234.313 -18.1029 -234.313 152.597 GPRESSURE: 41805000 767.76 217.435 -99.7862 171.067 249.868 -315.116 165.846 -532.541 271.448 PRESSAVG: 41805000 9.50636 25.5187 24.0336 25.5187 -24.3547 -59.1318 24.0336 -59.1318 34.2315 GPRESSAVG: 41805000 8.42675 23.3421 25.9655 25.8194 -24.6688 -60.6675 22.2205 -59.5728 34.9423 TIMING: 41805000 CPU: 28909.2, 0.0094005/step Wall: 28909.2, 0.0094005/step, 21.3992 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41805000 1910.1879 10438.2438 6811.3917 98.3343 -81419.6751 664.9004 0.0000 0.0000 24378.1704 -37118.4465 309.8010 -61496.6170 -36935.8662 310.4028 401.2348 429.6921 350178.5026 6.4611 6.2334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41805000 PRESSURE: 41805500 125.404 138.099 -232.773 138.099 197.628 -128.748 -232.773 -128.748 -157.919 GPRESSURE: 41805500 86.9432 182.795 -229.304 194.227 236.531 -126.63 -426.653 -126.717 -57 PRESSAVG: 41805500 19.0031 10.4392 -30.9855 10.4392 -14.4407 -107.525 -30.9855 -107.525 -10.2246 GPRESSAVG: 41805500 18.4464 10.3469 -31.0735 9.3203 -13.3766 -108.031 -29.2593 -106.845 -8.59424 TIMING: 41805500 CPU: 28913.8, 0.00926937/step Wall: 28913.8, 0.00926938/step, 21.0994 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41805500 1915.9517 10467.1634 6822.8141 92.9462 -81584.8694 786.5443 0.0000 0.0000 24542.6293 -36956.8204 311.8909 -61499.4497 -36778.5033 311.2646 55.0374 88.8247 351522.4955 -1.8874 -1.1748 LDB: ============= START OF LOAD BALANCING ============== 28918.1 LDB: ============== END OF LOAD BALANCING =============== 28918.1 LDB: =============== DONE WITH MIGRATION ================ 28918.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28918.5 LDB: Largest compute 1338 load 0.040197 is 12.2% of average load 0.330419 LDB: Average compute 0.011246 is 3.4% of average load 0.330419 LDB: TIME 28918.5 LOAD: AVG 0.330419 MAX 0.353593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28918.5 LOAD: AVG 0.330419 MAX 0.353593 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28918.5 LOAD: AVG 0.330419 MAX 0.34827 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28918.5 LDB: =============== DONE WITH MIGRATION ================ 28918.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41806000 -249.352 571.451 357.987 571.451 271.129 67.4583 357.987 67.4583 -16.6573 GPRESSURE: 41806000 -243.863 518.498 388.975 444.01 490.203 59.2533 327.107 -72.1191 -127.145 PRESSAVG: 41806000 21.2548 65.6537 -0.597947 65.6537 -38.4571 -35.7985 -0.597947 -35.7985 26.8445 GPRESSAVG: 41806000 20.0679 66.4234 -0.724075 66.077 -37.7737 -34.9495 0.283379 -35.1455 26.9204 TIMING: 41806000 CPU: 28918.5, 0.00927255/step Wall: 28918.5, 0.00927255/step, 21.1054 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41806000 1878.0662 10343.8825 6834.2472 99.0956 -81482.6449 673.9991 0.0000 0.0000 24270.3939 -37382.9602 308.4313 -61653.3542 -37215.5754 309.2282 1.7068 39.7317 350954.7404 3.2141 3.0715 PRESSURE: 41806500 165.762 -308.375 60.8301 -308.375 66.2856 -192.375 60.8301 -192.375 -143.717 GPRESSURE: 41806500 224.651 -336.873 79.0873 -335.276 124.498 -159.03 314.998 -225.856 -157.41 PRESSAVG: 41806500 35.9426 64.0566 15.5977 64.0566 6.80216 -16.5241 15.5977 -16.5241 -2.88048 GPRESSAVG: 41806500 35.8729 62.91 16.2624 64.6411 7.28822 -15.5352 13.704 -19.9625 -1.75946 TIMING: 41806500 CPU: 28923.1, 0.00924244/step Wall: 28923.1, 0.00924244/step, 21.0355 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41806500 1929.9074 10546.2297 6838.5326 96.4352 -81233.4170 612.1883 0.0000 0.0000 24187.0903 -37023.0334 307.3727 -61210.1238 -36857.3155 309.6721 29.4436 63.9132 351652.8503 13.2881 13.8005 PRESSURE: 41807000 -180.88 105.917 220.415 105.917 -67.6964 116.757 220.415 116.757 -19.0528 GPRESSURE: 41807000 -124.036 241.147 87.4209 36.9902 -56.6301 48.0222 120.018 -117.179 -36.9416 PRESSAVG: 41807000 37.5738 32.5215 -2.01256 32.5215 -15.6951 -66.8909 -2.01256 -66.8909 4.10284 GPRESSAVG: 41807000 37.5697 34.1901 -1.73678 31.5484 -15.4944 -67.1898 -0.00463235 -66.6363 5.27365 TIMING: 41807000 CPU: 28927.7, 0.00933056/step Wall: 28927.7, 0.00933056/step, 21.2348 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41807000 1900.9487 10394.6311 6867.0024 83.0275 -81029.7735 439.2462 0.0000 0.0000 24158.6540 -37186.2636 307.0113 -61344.9176 -37009.6568 309.5801 -89.2099 -72.5360 350933.1951 8.6605 9.1163 LDB: ============= START OF LOAD BALANCING ============== 28933 LDB: ============== END OF LOAD BALANCING =============== 28933 LDB: =============== DONE WITH MIGRATION ================ 28933 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28933.3 LDB: Largest compute 3084 load 0.041889 is 12.8% of average load 0.328336 LDB: Average compute 0.011209 is 3.4% of average load 0.328336 LDB: TIME 28933.3 LOAD: AVG 0.328336 MAX 0.352623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28933.4 LOAD: AVG 0.328336 MAX 0.352623 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28933.4 LOAD: AVG 0.328336 MAX 0.345671 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28933.4 LDB: =============== DONE WITH MIGRATION ================ 28933.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41807500 137.155 113.404 19.8436 113.404 -161.061 322.741 19.8436 322.741 -233.886 GPRESSURE: 41807500 190.551 -7.73257 -16.2058 68.2226 -148.97 267.815 -14.0952 -22.101 -215.045 PRESSAVG: 41807500 -86.3851 63.5264 -30.2124 63.5264 30.2424 -5.97899 -30.2124 -5.97899 4.32964 GPRESSAVG: 41807500 -85.8465 65.0656 -30.7734 63.6489 28.6376 -6.70978 -31.0537 -5.3844 4.0539 TIMING: 41807500 CPU: 28932.4, 0.00927553/step Wall: 28932.4, 0.00927553/step, 21.1083 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41807500 1931.1530 10461.9116 6795.7810 89.1936 -81351.8758 646.2711 0.0000 0.0000 24490.3778 -36937.1876 311.2269 -61427.5654 -36763.1867 309.9543 -85.9305 -57.8211 350885.0866 -17.2710 -17.7183 PRESSURE: 41808000 186.101 137.757 5.29146 137.757 446.968 123.413 5.29146 123.413 320.777 GPRESSURE: 41808000 185.072 -57.068 -98.6594 104.332 407.312 84.3423 72.2453 53.6606 402.826 PRESSAVG: 41808000 -50.3385 23.4195 14.7505 23.4195 -1.23334 30.9988 14.7505 30.9988 -6.09324 GPRESSAVG: 41808000 -50.3427 26.1205 15.5532 22.7142 -1.11088 32.0854 14.4488 29.1053 -6.11801 TIMING: 41808000 CPU: 28937, 0.00931265/step Wall: 28937, 0.00931265/step, 21.1914 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41808000 1893.9058 10386.0524 6827.2399 89.3814 -81426.6480 854.2696 0.0000 0.0000 24380.8894 -36994.9095 309.8355 -61375.7989 -36824.2020 310.2038 317.9488 331.7366 351613.0122 -19.2217 -19.1905 PRESSURE: 41808500 402.991 67.9759 -268.003 67.9759 315.729 253.967 -268.003 253.967 606.367 GPRESSURE: 41808500 313.732 268.869 -198.65 -84.25 415.394 352.717 -375.998 298.944 619.472 PRESSAVG: 41808500 -11.1334 54.7822 -57.453 54.7822 11.2024 19.0181 -57.453 19.0181 22.6608 GPRESSAVG: 41808500 -10.9482 54.2338 -57.9765 55.3185 13.7871 19.3956 -57.8145 20.9314 22.5925 TIMING: 41808500 CPU: 28941.7, 0.00928746/step Wall: 28941.7, 0.00928746/step, 21.1328 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41808500 1811.6047 10480.6968 6885.8361 91.6597 -81625.1284 848.4033 0.0000 0.0000 24444.7303 -37062.1975 310.6468 -61506.9278 -36877.7140 310.8371 441.6956 449.5325 350150.6826 7.5766 8.4771 LDB: ============= START OF LOAD BALANCING ============== 28947.8 LDB: ============== END OF LOAD BALANCING =============== 28947.8 LDB: =============== DONE WITH MIGRATION ================ 28947.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28948.2 LDB: Largest compute 3084 load 0.040015 is 12.2% of average load 0.327807 LDB: Average compute 0.011227 is 3.4% of average load 0.327807 LDB: TIME 28948.2 LOAD: AVG 0.327807 MAX 0.352497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28948.2 LOAD: AVG 0.327807 MAX 0.352497 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28948.2 LOAD: AVG 0.327807 MAX 0.345284 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28948.2 LDB: =============== DONE WITH MIGRATION ================ 28948.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41809000 -160.376 285.905 277.621 285.905 -96.2395 137.69 277.621 137.69 -166.611 GPRESSURE: 41809000 -79.3838 90.2716 255.775 114.786 -100.01 137.074 375.006 80.5585 -172.96 PRESSAVG: 41809000 4.68055 43.1489 -2.10125 43.1489 36.8976 -43.5589 -2.10125 -43.5589 13.1084 GPRESSAVG: 41809000 5.2225 42.9601 -1.82114 44.3881 35.9357 -44.4164 -2.99336 -42.7706 12.0588 TIMING: 41809000 CPU: 28946.3, 0.00930281/step Wall: 28946.3, 0.00930281/step, 21.1665 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41809000 1940.9208 10600.0989 6830.7280 88.0931 -81382.3721 705.5752 0.0000 0.0000 24291.2308 -36925.7255 308.6961 -61216.9562 -36743.1663 310.7177 -141.0756 -117.4515 351507.2666 18.2288 17.7390 PRESSURE: 41809500 -233.439 -154.353 -208.446 -154.353 -271.643 10.5504 -208.446 10.5504 240.614 GPRESSURE: 41809500 -278.661 -143.385 -153.506 -310.221 -163.568 -42.5851 -356.867 -21.7191 193.987 PRESSAVG: 41809500 -14.3537 33.0824 25.2486 33.0824 -4.29117 -2.79563 25.2486 -2.79563 11.9906 GPRESSAVG: 41809500 -14.1507 32.9979 24.5747 32.6838 -6.02151 -3.74066 24.6272 -3.87062 13.5419 TIMING: 41809500 CPU: 28951, 0.00930688/step Wall: 28951, 0.00930688/step, 21.1744 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41809500 1889.2486 10553.2718 6842.8001 83.5633 -81532.1842 616.3684 0.0000 0.0000 24484.0315 -37062.9005 311.1463 -61546.9320 -36883.6009 311.2693 -88.1561 -82.7475 350981.2706 -2.2181 -2.2101 WRITING COORDINATES TO DCD FILE AT STEP 41810000 WRITING COORDINATES TO RESTART FILE AT STEP 41810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41810000 -21.2499 -133.763 -184.323 -133.763 491.449 -128.303 -184.323 -128.303 -7.09403 GPRESSURE: 41810000 31.4417 -26.2993 -102.974 -132.057 410.941 -91.8675 4.07662 -109.806 126.508 PRESSAVG: 41810000 27.2374 3.95518 23.5567 3.95518 13.0985 -5.568 23.5567 -5.568 -16.4219 GPRESSAVG: 41810000 26.2545 3.11124 22.0706 5.84271 12.1394 -6.47222 24.9692 -5.64967 -16.8789 TIMING: 41810000 CPU: 28955.6, 0.00924874/step Wall: 28955.6, 0.00924874/step, 21.0409 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41810000 1871.1832 10449.1503 6836.8133 74.6508 -81365.2884 492.3381 0.0000 0.0000 24527.9265 -37113.2262 311.7041 -61641.1527 -36933.4711 310.3208 154.3685 189.6302 349727.1129 7.9713 7.1717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41810000 PRESSURE: 41810500 91.1778 -157.953 -210.984 -157.953 -154.078 66.9636 -210.984 66.9636 -344.939 GPRESSURE: 41810500 44.5329 -44.8443 -274.018 -57.9505 -74.249 171.453 -124.744 114.49 -283.593 PRESSAVG: 41810500 -32.0887 -41.311 35.9667 -41.311 83.97 7.24879 35.9667 7.24879 -2.1365 GPRESSAVG: 41810500 -31.9093 -42.9031 36.065 -41.5498 83.9198 8.00378 36.2598 6.59708 -3.31543 TIMING: 41810500 CPU: 28960.3, 0.00931715/step Wall: 28960.3, 0.00931715/step, 21.1952 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41810500 1882.3879 10530.0611 6914.2245 87.9630 -81633.6028 733.5990 0.0000 0.0000 24392.0471 -37093.3202 309.9773 -61485.3673 -36922.0864 310.7251 -135.9463 -104.4365 349642.6634 16.5816 16.2317 LDB: ============= START OF LOAD BALANCING ============== 28962.7 LDB: ============== END OF LOAD BALANCING =============== 28962.7 LDB: =============== DONE WITH MIGRATION ================ 28962.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28963.1 LDB: Largest compute 1338 load 0.043073 is 13.1% of average load 0.329425 LDB: Average compute 0.011257 is 3.4% of average load 0.329425 LDB: TIME 28963.1 LOAD: AVG 0.329425 MAX 0.358691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28963.1 LOAD: AVG 0.329425 MAX 0.358691 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28963.1 LOAD: AVG 0.329425 MAX 0.346768 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28963.1 LDB: =============== DONE WITH MIGRATION ================ 28963.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41811000 -75.3612 -69.2136 -44.7824 -69.2136 -254.078 -88.0173 -44.7824 -88.0173 216.395 GPRESSURE: 41811000 -17.3858 54.7212 -33.2038 3.05647 -149.218 -181.203 115.063 -34.6335 189.291 PRESSAVG: 41811000 -11.2481 23.3433 22.4131 23.3433 58.5021 10.6269 22.4131 10.6269 -1.50933 GPRESSAVG: 41811000 -11.1522 23.7021 23.6608 24.8754 57.6529 9.28756 22.7697 13.2201 -0.63743 TIMING: 41811000 CPU: 28964.9, 0.00934614/step Wall: 28964.9, 0.00934614/step, 21.2599 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41811000 1893.8277 10353.4736 6923.4480 92.9791 -81543.3710 692.0484 0.0000 0.0000 24369.8465 -37217.7477 309.6952 -61587.5942 -37043.2398 310.2873 -37.6814 7.5624 350326.0238 15.2482 15.2878 PRESSURE: 41811500 -342.236 -246.757 161.204 -246.757 -53.3014 -155.057 161.204 -155.057 151.238 GPRESSURE: 41811500 -347.061 -274.038 326.184 53.4038 69.8752 -207.119 221.397 -91.545 50.3612 PRESSAVG: 41811500 -40.0015 13.3183 -33.5847 13.3183 14.4961 -23.4561 -33.5847 -23.4561 -9.85496 GPRESSAVG: 41811500 -40.6846 14.1528 -35.1953 12.6417 13.6556 -22.2363 -34.6087 -26.1018 -9.70208 TIMING: 41811500 CPU: 28969.5, 0.00921403/step Wall: 28969.5, 0.00921403/step, 20.9581 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41811500 1964.7023 10453.3460 6859.9191 95.4000 -81289.3877 522.0106 0.0000 0.0000 24414.9354 -36979.0743 310.2682 -61394.0097 -36802.9758 310.7186 -81.4330 -75.6083 350051.4384 -11.7868 -12.2437 PRESSURE: 41812000 62.606 383.601 250.793 383.601 -379.785 -50.23 250.793 -50.23 580.386 GPRESSURE: 41812000 60.4919 272.79 383.213 298.618 -264.141 -29.0023 -50.5646 -326.631 563.338 PRESSAVG: 41812000 -23.7709 7.33506 55.4577 7.33506 -18.4344 -23.1427 55.4577 -23.1427 -9.35974 GPRESSAVG: 41812000 -24.7212 7.76344 53.8928 7.83885 -17.6697 -23.54 55.7726 -24.0199 -9.99041 TIMING: 41812000 CPU: 28974.2, 0.00932658/step Wall: 28974.2, 0.00932658/step, 21.2128 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41812000 1868.4217 10494.6869 6856.8536 86.6567 -81632.2573 683.2789 0.0000 0.0000 24328.1912 -37314.1684 309.1658 -61642.3595 -37129.1044 311.0292 87.7358 119.8963 349803.0402 -17.1883 -17.4605 LDB: ============= START OF LOAD BALANCING ============== 28977.6 LDB: ============== END OF LOAD BALANCING =============== 28977.6 LDB: =============== DONE WITH MIGRATION ================ 28977.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28978 LDB: Largest compute 3083 load 0.041140 is 12.5% of average load 0.329680 LDB: Average compute 0.011280 is 3.4% of average load 0.329680 LDB: TIME 28978 LOAD: AVG 0.32968 MAX 0.357347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28978 LOAD: AVG 0.32968 MAX 0.357347 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28978 LOAD: AVG 0.32968 MAX 0.346444 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28978 LDB: =============== DONE WITH MIGRATION ================ 28978 Info: useSync: 1 useProxySync: 0 PRESSURE: 41812500 147.063 57.3782 8.6231 57.3782 423.22 3.48278 8.6231 3.48278 225.792 GPRESSURE: 41812500 209.568 109.268 39.1367 131.416 359.032 28.3658 -106.626 -40.4659 241.438 PRESSAVG: 41812500 32.4481 11.7224 -10.0889 11.7224 -14.1282 81.232 -10.0889 81.232 -2.01051 GPRESSAVG: 41812500 33.0392 10.775 -9.48695 14.2282 -15.8134 80.8588 -9.28556 82.4805 -3.15101 TIMING: 41812500 CPU: 28978.9, 0.00929989/step Wall: 28978.9, 0.00929988/step, 21.1508 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41812500 1953.5775 10461.9723 6936.6759 90.0775 -81561.9672 574.7650 0.0000 0.0000 24483.6933 -37061.2057 311.1420 -61544.8990 -36884.7483 309.4241 265.3584 270.0127 349500.1756 5.4365 4.6916 PRESSURE: 41813000 -550.318 95.4268 75.7819 95.4268 -229.106 312.708 75.7819 312.708 -651.472 GPRESSURE: 41813000 -485.557 231.762 92.9431 150.349 -211.694 221.678 115.629 260.557 -601.252 PRESSAVG: 41813000 -70.1339 -9.80032 20.632 -9.80032 78.7591 -40.3631 20.632 -40.3631 13.0053 GPRESSAVG: 41813000 -72.1421 -10.6146 20.9219 -7.33809 78.086 -39.5707 23.0747 -40.0676 12.2364 TIMING: 41813000 CPU: 28983.5, 0.00931382/step Wall: 28983.5, 0.00931382/step, 21.1812 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41813000 1972.3653 10462.7591 6868.9692 94.2413 -81371.8610 554.7064 0.0000 0.0000 24388.2715 -37030.5483 309.9293 -61418.8198 -36857.0979 310.6010 -476.9657 -432.8345 351026.0063 7.2102 6.0601 PRESSURE: 41813500 -383.184 -98.6671 287.647 -98.6671 -104.917 252.842 287.647 252.842 -180.722 GPRESSURE: 41813500 -137.892 -3.23954 175.812 -55.517 -275.239 84.5233 238.449 357.179 -202.879 PRESSAVG: 41813500 -28.485 16.0642 -42.7203 16.0642 -0.287245 -13.1422 -42.7203 -13.1422 17.3133 GPRESSAVG: 41813500 -26.3508 18.332 -43.3611 15.3126 -0.525259 -12.9371 -43.8095 -13.9288 14.5865 TIMING: 41813500 CPU: 28988.1, 0.00924869/step Wall: 28988.1, 0.00924869/step, 21.0318 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41813500 1939.4252 10375.0379 6880.7635 94.3689 -81500.7954 662.0949 0.0000 0.0000 24637.2733 -36911.8316 313.0937 -61549.1049 -36731.1494 311.2377 -222.9411 -205.3367 349929.2263 -3.8197 -4.0965 LDB: ============= START OF LOAD BALANCING ============== 28992.5 LDB: ============== END OF LOAD BALANCING =============== 28992.5 LDB: =============== DONE WITH MIGRATION ================ 28992.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28992.8 LDB: Largest compute 1338 load 0.041284 is 12.5% of average load 0.330093 LDB: Average compute 0.011270 is 3.4% of average load 0.330093 LDB: TIME 28992.8 LOAD: AVG 0.330093 MAX 0.363961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 28992.8 LOAD: AVG 0.330093 MAX 0.363961 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 28992.8 LOAD: AVG 0.330093 MAX 0.347721 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 28992.8 LDB: =============== DONE WITH MIGRATION ================ 28992.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41814000 -433.844 -143.942 -87.7797 -143.942 -197.661 361.038 -87.7797 361.038 -2.24052 GPRESSURE: 41814000 -378.52 -60.6982 -112.237 -128.056 -91.6529 294.699 123.207 111.897 -131.25 PRESSAVG: 41814000 -38.2112 -12.7515 23.8456 -12.7515 56.0235 11.8741 23.8456 11.8741 -23.0957 GPRESSAVG: 41814000 -41.0335 -11.5675 23.0468 -11.9923 56.6369 12.5245 22.9316 11.5325 -23.6951 TIMING: 41814000 CPU: 28992.8, 0.00931952/step Wall: 28992.8, 0.00931952/step, 21.1915 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41814000 1937.3785 10459.3156 6900.5300 94.6680 -81447.1652 688.6030 0.0000 0.0000 24500.9546 -36865.7154 311.3613 -61366.6701 -36690.1828 312.4589 -211.2485 -200.4742 350034.7913 -1.7611 -2.6973 PRESSURE: 41814500 -1.38652 240.212 8.9036 240.212 370.841 243.763 8.9036 243.763 -243.641 GPRESSURE: 41814500 -41.3388 213.491 -214.544 157.672 368.037 39.6155 275.003 430.146 -98.6847 PRESSAVG: 41814500 -10.031 35.1623 -1.32956 35.1623 48.0773 -2.03995 -1.32956 -2.03995 1.72377 GPRESSAVG: 41814500 -10.2809 34.2898 -1.68319 37.7066 47.8346 -2.09115 -1.26622 -2.44028 2.00098 TIMING: 41814500 CPU: 28997.4, 0.00924389/step Wall: 28997.4, 0.00924389/step, 21.0183 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41814500 1854.9151 10439.1245 6898.6531 98.9951 -81558.0130 702.8151 0.0000 0.0000 24729.8378 -36833.6723 314.2700 -61563.5101 -36649.2526 311.6253 41.9380 76.0045 350479.6576 13.2567 13.1849 WRITING COORDINATES TO DCD FILE AT STEP 41815000 WRITING COORDINATES TO RESTART FILE AT STEP 41815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41815000 417.145 65.9549 384.657 65.9549 -77.7147 -329.303 384.657 -329.303 70.5603 GPRESSURE: 41815000 248.424 55.0742 370.035 -73.3486 12.822 -377.672 380.927 -137.776 181.162 PRESSAVG: 41815000 -22.3102 -25.2051 64.0349 -25.2051 51.6513 -32.0518 64.0349 -32.0518 -5.82561 GPRESSAVG: 41815000 -22.6468 -26.0258 63.2559 -24.69 50.2021 -32.1557 64.5585 -28.9802 -6.94257 TIMING: 41815000 CPU: 29002.1, 0.00928828/step Wall: 29002.1, 0.00928828/step, 21.1179 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41815000 1884.4268 10443.5297 6880.6106 98.3531 -81350.8822 678.9145 0.0000 0.0000 24418.5228 -36946.5247 310.3138 -61365.0475 -36769.9138 312.5372 136.6634 147.4694 349384.2740 7.8385 6.8709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41815000 LDB: ============= START OF LOAD BALANCING ============== 29007.3 LDB: ============== END OF LOAD BALANCING =============== 29007.3 LDB: =============== DONE WITH MIGRATION ================ 29007.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29007.7 LDB: Largest compute 656 load 0.041903 is 12.7% of average load 0.330605 LDB: Average compute 0.011283 is 3.4% of average load 0.330605 LDB: TIME 29007.7 LOAD: AVG 0.330605 MAX 0.358788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29007.7 LOAD: AVG 0.330605 MAX 0.358788 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29007.7 LOAD: AVG 0.330605 MAX 0.348496 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29007.7 LDB: =============== DONE WITH MIGRATION ================ 29007.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41815500 -502.438 34.3308 -279.643 34.3308 23.0925 9.63198 -279.643 9.63198 365.548 GPRESSURE: 41815500 -432.724 75.378 -261.075 123.107 24.919 96.4094 -112.843 -31.9908 289.497 PRESSAVG: 41815500 -35.8668 -20.2823 44.7365 -20.2823 50.6169 -41.1188 44.7365 -41.1188 4.69865 GPRESSAVG: 41815500 -36.6941 -21.6282 46.1007 -21.2214 51.7637 -40.8748 42.7049 -40.2626 3.71696 TIMING: 41815500 CPU: 29006.7, 0.00929827/step Wall: 29006.7, 0.00929827/step, 21.1394 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41815500 1934.9033 10606.4546 6804.3084 78.8997 -81433.3460 524.4477 0.0000 0.0000 24455.9689 -37028.3634 310.7896 -61484.3323 -36852.3762 310.5900 -37.9326 -39.4360 349863.9977 6.4829 6.2622 PRESSURE: 41816000 448.47 -206.408 -79.7779 -206.408 116.172 0.247333 -79.7779 0.247333 -57.3488 GPRESSURE: 41816000 524.557 -223.668 29.9784 -231.277 120.054 131.373 21.5558 167.048 -13.8937 PRESSAVG: 41816000 -20.5939 -38.6035 22.6214 -38.6035 46.6151 53.7068 22.6214 53.7068 2.76797 GPRESSAVG: 41816000 -21.5919 -40.917 23.3109 -40.523 46.5363 51.1157 21.9641 52.0702 2.17679 TIMING: 41816000 CPU: 29011.3, 0.00923155/step Wall: 29011.3, 0.00923155/step, 20.9864 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41816000 1893.4002 10444.4087 6854.9325 107.7213 -81712.0580 620.3090 0.0000 0.0000 24662.5692 -37128.7170 313.4151 -61791.2861 -36954.7445 311.1248 169.0978 210.2389 348404.7184 9.5964 9.0404 PRESSURE: 41816500 -71.9648 2.86635 -418.501 2.86635 -467.6 212.436 -418.501 212.436 114.512 GPRESSURE: 41816500 -6.88028 44.92 -615.803 27.1906 -390.265 234.373 -366.921 287.322 92.4663 PRESSAVG: 41816500 19.8433 44.3805 -4.03073 44.3805 35.9176 67.5655 -4.03073 67.5655 -0.596985 GPRESSAVG: 41816500 19.7039 44.4247 -4.67369 46.0617 35.2462 66.8748 -4.29301 68.6844 0.986726 TIMING: 41816500 CPU: 29016, 0.00936322/step Wall: 29016, 0.00936322/step, 21.2844 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41816500 1909.6401 10522.5015 6845.9136 85.3328 -81260.3636 333.5510 0.0000 0.0000 24445.2031 -37118.2214 310.6528 -61563.4245 -36946.3894 310.9527 -141.6843 -101.5595 350879.5568 18.3880 18.6456 LDB: ============= START OF LOAD BALANCING ============== 29022.2 LDB: ============== END OF LOAD BALANCING =============== 29022.2 LDB: =============== DONE WITH MIGRATION ================ 29022.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29022.6 LDB: Largest compute 1338 load 0.044219 is 13.4% of average load 0.329249 LDB: Average compute 0.011228 is 3.4% of average load 0.329249 LDB: TIME 29022.6 LOAD: AVG 0.329249 MAX 0.363133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29022.6 LOAD: AVG 0.329249 MAX 0.363133 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29022.6 LOAD: AVG 0.329249 MAX 0.346869 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29022.6 LDB: =============== DONE WITH MIGRATION ================ 29022.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41817000 335.041 298.239 -113.342 298.239 406.133 -46.4943 -113.342 -46.4943 -498.65 GPRESSURE: 41817000 356.185 97.5757 -81.5759 231.728 438.092 79.7673 55.3016 -198.212 -512.124 PRESSAVG: 41817000 -7.87261 -44.8779 -1.49216 -44.8779 43.2258 18.4519 -1.49216 18.4519 -9.97655 GPRESSAVG: 41817000 -6.98852 -44.0394 -2.11985 -46.9548 43.1063 18.4499 -2.62301 17.5699 -10.5035 TIMING: 41817000 CPU: 29020.7, 0.00942989/step Wall: 29020.7, 0.00942989/step, 21.4347 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41817000 1879.1669 10458.7231 6912.3728 98.5438 -81325.3124 630.4556 0.0000 0.0000 24477.0778 -36868.9724 311.0579 -61346.0502 -36695.5289 310.6381 80.8415 94.0508 351465.6420 8.4589 8.5381 PRESSURE: 41817500 788.32 75.0863 108.038 75.0863 -349.22 158.023 108.038 158.023 310.807 GPRESSURE: 41817500 629.085 21.0142 214.856 27.4904 -182.173 -53.8105 268.936 226.813 393.964 PRESSAVG: 41817500 39.3719 0.782276 55.3545 0.782276 -39.355 10.6942 55.3545 10.6942 -5.06452 GPRESSAVG: 41817500 36.7287 0.279931 53.6952 1.66612 -38.7825 10.7225 56.5683 10.9933 -3.8457 TIMING: 41817500 CPU: 29025.4, 0.00925156/step Wall: 29025.4, 0.00925156/step, 21.028 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41817500 1877.5224 10346.5713 6881.9666 81.3451 -81446.3238 876.1693 0.0000 0.0000 24295.8381 -37086.9110 308.7547 -61382.7491 -36916.0565 310.5798 249.9689 280.2919 351495.9455 -1.6826 -1.9665 PRESSURE: 41818000 11.717 -3.94901 169.708 -3.94901 442.061 -80.6945 169.708 -80.6945 77.3654 GPRESSURE: 41818000 87.6958 36.8456 357.113 -34.9777 412.414 -171.514 -42.9247 -89.7531 76.8639 PRESSAVG: 41818000 -58.02 1.79136 30.0511 1.79136 -5.26155 49.0096 30.0511 49.0096 12.6286 GPRESSAVG: 41818000 -58.0216 2.77587 29.2377 1.17932 -6.40764 48.8672 28.9175 49.1068 13.2022 TIMING: 41818000 CPU: 29030, 0.00922796/step Wall: 29030, 0.00922796/step, 20.9731 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41818000 1907.6301 10364.3613 6892.5248 97.0093 -81369.7298 732.2937 0.0000 0.0000 24413.0652 -36962.8453 310.2444 -61375.9105 -36784.1588 310.4445 177.0479 192.3245 351262.7140 -16.8843 -17.0757 PRESSURE: 41818500 -51.2583 93.5905 20.7183 93.5905 928.793 -84.7786 20.7183 -84.7786 530.844 GPRESSURE: 41818500 -6.16853 249.752 -189.868 95.3955 936.478 -108.089 -117.414 -188.497 523.987 PRESSAVG: 41818500 4.29698 -7.47523 3.59097 -7.47523 72.1835 -60.4908 3.59097 -60.4908 18.4116 GPRESSAVG: 41818500 4.62094 -4.58924 3.35616 -7.41667 71.3706 -60.3378 2.71423 -60.6552 18.1066 TIMING: 41818500 CPU: 29034.6, 0.00930149/step Wall: 29034.6, 0.00930149/step, 21.1389 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41818500 1836.6715 10425.0745 6912.6278 95.4658 -81306.4703 621.6970 0.0000 0.0000 24389.7565 -37025.1772 309.9482 -61414.9337 -36855.0919 310.3929 469.4596 484.7654 349641.1584 31.6307 31.3661 LDB: ============= START OF LOAD BALANCING ============== 29037.1 LDB: ============== END OF LOAD BALANCING =============== 29037.1 LDB: =============== DONE WITH MIGRATION ================ 29037.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29037.5 LDB: Largest compute 1338 load 0.043357 is 13.2% of average load 0.329357 LDB: Average compute 0.011220 is 3.4% of average load 0.329357 LDB: TIME 29037.5 LOAD: AVG 0.329357 MAX 0.368632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29037.5 LOAD: AVG 0.329357 MAX 0.368632 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29037.5 LOAD: AVG 0.329357 MAX 0.347252 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29037.5 LDB: =============== DONE WITH MIGRATION ================ 29037.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41819000 -317.316 69.1083 -129.252 69.1083 -60.283 414.683 -129.252 414.683 356.806 GPRESSURE: 41819000 -300.287 191.186 1.06714 155.697 16.726 249.395 -102.755 432.419 323.247 PRESSAVG: 41819000 -23.3452 -0.580899 10.5546 -0.580899 7.94424 -20.9813 10.5546 -20.9813 -20.8052 GPRESSAVG: 41819000 -21.4428 -3.27062 10.9167 1.62237 8.62789 -20.6588 10.602 -19.2799 -24.363 TIMING: 41819000 CPU: 29039.2, 0.00925312/step Wall: 29039.2, 0.00925312/step, 21.0277 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41819000 1921.9137 10317.8494 6897.7746 81.3576 -81685.5436 783.0995 0.0000 0.0000 24324.4660 -37359.0828 309.1185 -61683.5488 -37169.1853 309.5268 -6.9308 13.2289 349623.0168 -12.0687 -12.3926 PRESSURE: 41819500 -408.276 -154.165 -189.207 -154.165 248.307 133.979 -189.207 133.979 164.979 GPRESSURE: 41819500 -354.112 -67.5932 -244.691 -265.505 247.293 96.0408 -166.726 -4.73472 170.65 PRESSAVG: 41819500 30.7658 18.0329 54.2487 18.0329 -5.8367 -58.1425 54.2487 -58.1425 -24.09 GPRESSAVG: 41819500 30.2482 20.0272 50.5859 17.0042 -5.48355 -57.9952 54.7112 -58.3994 -23.667 TIMING: 41819500 CPU: 29043.9, 0.00924044/step Wall: 29043.9, 0.00924044/step, 20.9976 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41819500 1911.3629 10353.9446 6788.3142 88.1493 -81617.3210 727.3935 0.0000 0.0000 24360.1325 -37388.0240 309.5717 -61748.1565 -37211.6020 309.0873 1.6698 21.2773 350226.8268 0.2797 0.3659 WRITING COORDINATES TO DCD FILE AT STEP 41820000 WRITING COORDINATES TO RESTART FILE AT STEP 41820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41820000 -197.618 255.035 312.749 255.035 50.2307 -312.412 312.749 -312.412 49.1177 GPRESSURE: 41820000 -327.714 246.42 211.769 74.0946 216.727 -204.641 245.559 -353.671 68.7147 PRESSAVG: 41820000 -17.6401 20.6374 -5.07347 20.6374 -5.12322 -1.83893 -5.07347 -1.83893 23.7257 GPRESSAVG: 41820000 -18.3167 22.3687 -4.62216 19.7471 -5.00897 1.04447 -4.32896 -1.6147 23.206 TIMING: 41820000 CPU: 29048.5, 0.00928487/step Wall: 29048.5, 0.00928487/step, 21.0973 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41820000 1940.9567 10451.0108 6822.3322 80.4405 -81524.4720 647.4862 0.0000 0.0000 24388.8750 -37193.3706 309.9370 -61582.2455 -37012.6404 309.1073 -32.7564 -14.0908 350400.1814 0.3208 -0.0399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41820000 LDB: ============= START OF LOAD BALANCING ============== 29051.9 LDB: ============== END OF LOAD BALANCING =============== 29051.9 LDB: =============== DONE WITH MIGRATION ================ 29051.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29052.3 LDB: Largest compute 1338 load 0.043336 is 13.1% of average load 0.329769 LDB: Average compute 0.011251 is 3.4% of average load 0.329769 LDB: TIME 29052.3 LOAD: AVG 0.329769 MAX 0.3534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29052.3 LOAD: AVG 0.329769 MAX 0.3534 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29052.3 LOAD: AVG 0.329769 MAX 0.347643 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29052.3 LDB: =============== DONE WITH MIGRATION ================ 29052.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41820500 -467.889 -310.179 330.167 -310.179 99.2873 -410.676 330.167 -410.676 -550.534 GPRESSURE: 41820500 -294.034 -253.064 267.659 -146.905 -39.9922 -355.944 166.203 -391.088 -452.736 PRESSAVG: 41820500 -68.6478 -15.7942 39.5445 -15.7942 77.3303 24.8248 39.5445 24.8248 1.77991 GPRESSAVG: 41820500 -68.166 -15.2502 38.8331 -16.7478 77.2869 25.1738 38.6651 25.7483 0.67962 TIMING: 41820500 CPU: 29053.2, 0.00932623/step Wall: 29053.2, 0.00932623/step, 21.19 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41820500 1878.6701 10352.1189 6860.0978 83.5327 -81337.3130 563.9737 0.0000 0.0000 24372.0646 -37226.8552 309.7234 -61598.9198 -37052.4991 309.1259 -306.3787 -262.2540 349871.0707 3.4875 3.2669 PRESSURE: 41821000 -116.305 -33.1921 238.886 -33.1921 -180.138 1.84875 238.886 1.84875 89.7292 GPRESSURE: 41821000 -280.273 90.3587 275.37 -113.756 -78.6641 58.5602 141.2 -35.6792 205.809 PRESSAVG: 41821000 -45.8842 40.0246 64.6896 40.0246 17.3022 -16.1397 64.6896 -16.1397 0.306556 GPRESSAVG: 41821000 -47.585 41.4002 65.2096 39.7924 17.0681 -15.1387 65.131 -17.5689 -0.111834 TIMING: 41821000 CPU: 29057.8, 0.00935467/step Wall: 29057.8, 0.00935467/step, 21.2533 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41821000 1924.0984 10422.9505 6916.9146 80.8285 -81453.6812 569.3951 0.0000 0.0000 24291.7836 -37247.7104 308.7031 -61539.4940 -37072.3663 309.3548 -68.9045 -51.0425 350670.7132 -9.4252 -10.2096 PRESSURE: 41821500 -150.573 -263.9 -393.651 -263.9 -156.977 107.164 -393.651 107.164 -98.4224 GPRESSURE: 41821500 61.4728 -244.692 -304.116 -341.45 -227.827 208.593 -250.581 148.692 -197.222 PRESSAVG: 41821500 62.3895 3.66028 39.6739 3.66028 -31.3513 -20.5554 39.6739 -20.5554 9.56174 GPRESSAVG: 41821500 61.77 5.50202 40.1587 3.94594 -32.0421 -20.1467 38.9888 -17.6654 8.31489 TIMING: 41821500 CPU: 29062.5, 0.0093782/step Wall: 29062.5, 0.0093782/step, 21.3055 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41821500 1909.2904 10485.2679 6831.6549 90.9440 -81109.7671 453.6547 0.0000 0.0000 24239.9461 -37099.0090 308.0444 -61338.9551 -36928.4525 310.4684 -135.3241 -121.1920 349496.4677 13.5333 12.6809 LDB: ============= START OF LOAD BALANCING ============== 29066.9 LDB: ============== END OF LOAD BALANCING =============== 29066.9 LDB: =============== DONE WITH MIGRATION ================ 29066.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29067.2 LDB: Largest compute 656 load 0.041484 is 12.6% of average load 0.329592 LDB: Average compute 0.011283 is 3.4% of average load 0.329592 LDB: TIME 29067.2 LOAD: AVG 0.329592 MAX 0.354251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29067.2 LOAD: AVG 0.329592 MAX 0.354251 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29067.2 LOAD: AVG 0.329592 MAX 0.347323 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29067.2 LDB: =============== DONE WITH MIGRATION ================ 29067.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41822000 -336.86 -173.055 -256.56 -173.055 56.9562 113.245 -256.56 113.245 9.65217 GPRESSURE: 41822000 -299.653 -182.188 -119.383 -93.4762 73.6437 340.665 -138.592 -7.88367 -20.8521 PRESSAVG: 41822000 11.0091 5.37812 87.5982 5.37812 -26.4888 -12.7629 87.5982 -12.7629 4.78875 GPRESSAVG: 41822000 10.6889 5.73641 88.0723 6.44545 -26.9179 -12.1542 88.5381 -15.9406 6.91422 TIMING: 41822000 CPU: 29067.2, 0.00926186/step Wall: 29067.2, 0.00926186/step, 21.0399 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41822000 1896.3367 10522.2783 6837.8657 83.5991 -81533.6007 610.4089 0.0000 0.0000 24328.2282 -37254.8838 309.1663 -61583.1120 -37088.4122 309.9540 -90.0839 -82.2870 349922.5875 -3.5637 -3.1049 PRESSURE: 41822500 134.349 344.707 -42.4018 344.707 40.4799 -322.827 -42.4018 -322.827 -195.546 GPRESSURE: 41822500 7.05679 270.966 92.9345 401.148 191.903 -209.999 -167.9 -405.723 -211.285 PRESSAVG: 41822500 -37.3077 -23.2257 3.59153 -23.2257 35.8444 36.9085 3.59153 36.9085 -34.4125 GPRESSAVG: 41822500 -38.7691 -24.5069 3.44222 -23.2036 37.9453 36.0052 2.7073 38.6319 -34.709 TIMING: 41822500 CPU: 29071.8, 0.00923536/step Wall: 29071.8, 0.00923536/step, 20.9784 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41822500 1888.1147 10380.5348 6914.2057 105.3671 -81572.6826 521.5204 0.0000 0.0000 24286.9260 -37476.0138 308.6414 -61762.9398 -37306.2537 308.2616 -6.9058 -4.1083 350759.9896 -11.9586 -11.8443 PRESSURE: 41823000 263.309 269.43 131.236 269.43 484.413 -53.7459 131.236 -53.7459 -139.012 GPRESSURE: 41823000 311.78 234.343 87.6502 200.466 421.483 -121.078 275.117 77.8099 -72.1863 PRESSAVG: 41823000 33.867 -26.5992 31.0537 -26.5992 32.8031 21.4584 31.0537 21.4584 -25.9379 GPRESSAVG: 41823000 33.9173 -25.195 29.7606 -27.0885 31.8734 21.5372 31.9381 20.678 -26.4563 TIMING: 41823000 CPU: 29076.4, 0.00932466/step Wall: 29076.4, 0.00932466/step, 21.1799 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41823000 1925.5936 10430.0406 6841.6142 90.6669 -81907.4703 778.3373 0.0000 0.0000 24238.4348 -37602.7828 308.0252 -61841.2176 -37421.2927 309.4453 202.9033 220.3588 349166.3945 13.5774 13.1115 LDB: ============= START OF LOAD BALANCING ============== 29081.7 LDB: ============== END OF LOAD BALANCING =============== 29081.7 LDB: =============== DONE WITH MIGRATION ================ 29081.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29082.1 LDB: Largest compute 1338 load 0.043367 is 13.1% of average load 0.330035 LDB: Average compute 0.011239 is 3.4% of average load 0.330035 LDB: TIME 29082.1 LOAD: AVG 0.330035 MAX 0.352977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29082.1 LOAD: AVG 0.330035 MAX 0.352977 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29082.1 LOAD: AVG 0.330035 MAX 0.3478 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29082.1 LDB: =============== DONE WITH MIGRATION ================ 29082.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41823500 260.865 72.9851 -284.928 72.9851 -222.899 -117.511 -284.928 -117.511 -144.138 GPRESSURE: 41823500 252.946 62.6662 -203.795 159.658 -410.291 -249.171 -119.007 -34.9403 22.013 PRESSAVG: 41823500 -10.7823 1.75464 36.0544 1.75464 41.3586 34.9463 36.0544 34.9463 -12.778 GPRESSAVG: 41823500 -12.009 -0.245169 36.7847 0.990988 42.664 32.3975 35.3017 34.0664 -11.4778 TIMING: 41823500 CPU: 29081.1, 0.00930281/step Wall: 29081.1, 0.00930281/step, 21.129 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41823500 1871.5777 10535.9712 6862.3075 88.5105 -81819.8372 745.2270 0.0000 0.0000 24440.6001 -37275.6433 310.5943 -61716.2434 -37098.9519 309.8381 -35.3908 -45.1106 350375.0588 5.9327 6.3924 PRESSURE: 41824000 182.006 -315.306 -111.831 -315.306 -274.752 -121.245 -111.831 -121.245 -15.7006 GPRESSURE: 41824000 104.725 -363.475 107.186 -447.091 -244.174 -156.387 -222.206 -15.786 60.5578 PRESSAVG: 41824000 -36.6841 -18.8317 85.6626 -18.8317 24.2062 -42.8719 85.6626 -42.8719 16.7134 GPRESSAVG: 41824000 -36.1116 -20.3908 85.0261 -20.0306 24.9496 -41.8684 83.782 -43.1889 15.1295 TIMING: 41824000 CPU: 29085.8, 0.00933932/step Wall: 29085.8, 0.00933933/step, 21.2106 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41824000 1878.5010 10417.7530 6921.3661 88.4019 -81547.2721 642.4458 0.0000 0.0000 24526.3536 -37072.4507 311.6841 -61598.8043 -36901.3127 310.2159 -36.1488 -26.2971 349886.1547 1.4119 1.3225 PRESSURE: 41824500 -389.843 12.0415 -270.948 12.0415 -159.138 402.766 -270.948 402.766 52.1703 GPRESSURE: 41824500 -507.624 32.6447 -210.993 -85.4613 24.1999 392.59 -234.742 291.714 71.1316 PRESSAVG: 41824500 -42.7414 27.4813 65.3937 27.4813 89.5108 22.521 65.3937 22.521 -35.9916 GPRESSAVG: 41824500 -42.2649 28.4367 66.1953 27.8579 89.3171 21.9097 65.5399 23.4637 -36.1709 TIMING: 41824500 CPU: 29090.4, 0.00935683/step Wall: 29090.4, 0.00935683/step, 21.2491 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41824500 1924.2009 10446.4094 6892.7689 87.9881 -81190.9596 381.8486 0.0000 0.0000 24474.0025 -36983.7412 311.0188 -61457.7437 -36807.5346 310.5209 -165.6036 -137.4308 351032.5147 3.5926 3.6271 LDB: ============= START OF LOAD BALANCING ============== 29096.7 LDB: ============== END OF LOAD BALANCING =============== 29096.7 LDB: =============== DONE WITH MIGRATION ================ 29096.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29097 LDB: Largest compute 3083 load 0.043311 is 13.2% of average load 0.329280 LDB: Average compute 0.011306 is 3.4% of average load 0.329280 LDB: TIME 29097 LOAD: AVG 0.32928 MAX 0.354775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29097 LOAD: AVG 0.32928 MAX 0.354775 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29097 LOAD: AVG 0.32928 MAX 0.347082 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29097 LDB: =============== DONE WITH MIGRATION ================ 29097 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41825000 WRITING COORDINATES TO RESTART FILE AT STEP 41825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41825000 -25.3897 -125.315 23.7758 -125.315 322.4 102.12 23.7758 102.12 -291.29 GPRESSURE: 41825000 43.238 -188.708 -58.3688 -108.333 427.506 22.733 54.4004 -63.5542 -400.605 PRESSAVG: 41825000 -26.4362 17.7627 4.84306 17.7627 1.56202 -28.4873 4.84306 -28.4873 37.9212 GPRESSAVG: 41825000 -26.4729 18.7938 5.67228 16.3248 2.14462 -27.7171 5.8527 -25.8244 37.7484 TIMING: 41825000 CPU: 29095.1, 0.00940999/step Wall: 29095.1, 0.00940999/step, 21.3685 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41825000 1895.1395 10446.3978 6924.9401 92.1646 -81544.7477 512.7002 0.0000 0.0000 24287.4618 -37385.9438 308.6482 -61673.4056 -37212.6436 310.8884 1.9068 23.3796 348959.6145 4.3490 4.4734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41825000 PRESSURE: 41825500 218.239 145.708 45.1245 145.708 -92.8917 -102.859 45.1245 -102.859 -188.284 GPRESSURE: 41825500 222.99 196.856 -68.3111 192.769 -241.734 -89.4267 63.5962 6.82302 -42.2131 PRESSAVG: 41825500 24.5475 81.3089 0.504261 81.3089 19.2772 50.5325 0.504261 50.5325 14.4378 GPRESSAVG: 41825500 24.4116 81.5701 2.43223 82.4608 20.6959 49.9438 -0.208228 48.3734 16.1432 TIMING: 41825500 CPU: 29099.8, 0.00936062/step Wall: 29099.8, 0.00936062/step, 21.2551 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41825500 1910.3122 10468.5172 6873.0778 98.1930 -81513.3948 541.2486 0.0000 0.0000 24349.7911 -37272.2549 309.4403 -61622.0460 -37101.1809 309.2226 -20.9789 -20.3188 350013.1508 19.4208 20.4169 PRESSURE: 41826000 328.329 156.217 -332.452 156.217 312.783 -320.572 -332.452 -320.572 165.96 GPRESSURE: 41826000 340.436 180.871 -357.495 131.574 327.656 -179.365 -466.486 -150.205 190.857 PRESSAVG: 41826000 -10.5124 27.1973 -41.8994 27.1973 -6.82438 20.254 -41.8994 20.254 -42.0633 GPRESSAVG: 41826000 -9.77713 27.3758 -41.4223 24.9754 -8.03759 22.5114 -41.3591 19.8518 -40.6792 TIMING: 41826000 CPU: 29104.5, 0.00938779/step Wall: 29104.5, 0.00938779/step, 21.3155 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41826000 1922.6305 10370.4669 6856.8063 78.2419 -81647.4120 659.9389 0.0000 0.0000 24605.5904 -37153.7372 312.6910 -61759.3276 -36980.7634 310.2168 269.0238 286.3162 348789.4511 -19.8000 -19.4980 PRESSURE: 41826500 402.978 1.80876 -154.73 1.80876 -31.4109 -149.294 -154.73 -149.294 58.6793 GPRESSURE: 41826500 466.798 -145.168 -166.607 199.618 -99.6633 -104.818 -135.727 -146.07 43.7635 PRESSAVG: 41826500 -90.784 14.2521 24.4242 14.2521 60.9934 71.9355 24.4242 71.9355 -1.14476 GPRESSAVG: 41826500 -89.9227 13.0923 25.7191 14.6222 60.0475 70.8775 25.0542 71.6381 -2.95195 TIMING: 41826500 CPU: 29109.2, 0.00934327/step Wall: 29109.2, 0.00934327/step, 21.2131 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41826500 1976.9201 10468.4343 6845.5203 95.1045 -81395.6275 598.7951 0.0000 0.0000 24295.0432 -37115.8101 308.7446 -61410.8533 -36945.1183 310.0308 143.4155 136.9660 349919.9459 -10.3118 -10.9424 LDB: ============= START OF LOAD BALANCING ============== 29111.7 LDB: ============== END OF LOAD BALANCING =============== 29111.7 LDB: =============== DONE WITH MIGRATION ================ 29111.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29112 LDB: Largest compute 3084 load 0.042321 is 12.8% of average load 0.330704 LDB: Average compute 0.011272 is 3.4% of average load 0.330704 LDB: TIME 29112 LOAD: AVG 0.330704 MAX 0.353757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29112 LOAD: AVG 0.330704 MAX 0.353757 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29112 LOAD: AVG 0.330704 MAX 0.348299 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29112 LDB: =============== DONE WITH MIGRATION ================ 29112 Info: useSync: 1 useProxySync: 0 PRESSURE: 41827000 247.509 -281.574 21.9976 -281.574 -19.7731 169.07 21.9976 169.07 371.565 GPRESSURE: 41827000 255.695 -105.208 35.2191 -209.704 111.093 140.292 -146.202 365.091 365.947 PRESSAVG: 41827000 -51.7779 21.93 24.1821 21.93 23.8531 -0.241864 24.1821 -0.241864 -3.44126 GPRESSAVG: 41827000 -51.7627 23.2817 24.4696 20.5762 23.4078 -1.12582 24.5336 -0.954102 -4.87118 TIMING: 41827000 CPU: 29113.9, 0.00935247/step Wall: 29113.9, 0.00935247/step, 21.2327 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41827000 1951.3280 10360.1266 6916.3081 82.7440 -81391.0969 730.5825 0.0000 0.0000 24333.9347 -37016.0732 309.2388 -61350.0078 -36847.8674 309.8122 199.7669 244.2450 351142.8624 -10.4553 -11.0754 PRESSURE: 41827500 396.341 48.2273 -1.06971 48.2273 -299.44 483.782 -1.06971 483.782 -179.765 GPRESSURE: 41827500 403.177 -155.63 -8.16604 -66.6471 -323.708 490.355 -26.4388 574.627 -190.282 PRESSAVG: 41827500 -29.4028 -10.8887 36.0047 -10.8887 19.4744 88.4867 36.0047 88.4867 -11.511 GPRESSAVG: 41827500 -30.7897 -11.8215 35.547 -9.93054 19.9687 88.5694 40.1417 88.0662 -10.4128 TIMING: 41827500 CPU: 29118.5, 0.00925057/step Wall: 29118.5, 0.00925057/step, 21.0001 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41827500 1907.9981 10460.0787 6915.2651 88.9869 -81493.1431 712.1294 0.0000 0.0000 24733.8371 -36674.8478 314.3208 -61408.6849 -36498.2265 311.8916 -27.6213 -36.9378 351217.5517 -7.1465 -7.0779 PRESSURE: 41828000 -59.1619 -227.039 125.068 -227.039 -754.103 244.146 125.068 244.146 -296.873 GPRESSURE: 41828000 0.536703 -90.0186 58.7229 -101.825 -864.664 -60.9319 123.862 208.267 -240.367 PRESSAVG: 41828000 28.713 25.7533 40.3699 25.7533 30.9216 22.6471 40.3699 22.6471 18.9589 GPRESSAVG: 41828000 29.2505 25.4904 39.4769 24.6835 29.8505 22.9512 39.0118 23.6549 21.2906 TIMING: 41828000 CPU: 29123.2, 0.00935394/step Wall: 29123.2, 0.00935394/step, 21.2334 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41828000 1934.0291 10574.4675 6867.2582 92.7909 -81365.0102 621.7014 0.0000 0.0000 24499.8235 -36774.9395 311.3469 -61274.7630 -36595.7493 311.9863 -370.0460 -368.1650 351622.5956 26.1978 26.7972 LDB: ============= START OF LOAD BALANCING ============== 29126.6 LDB: ============== END OF LOAD BALANCING =============== 29126.6 LDB: =============== DONE WITH MIGRATION ================ 29126.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29126.9 LDB: Largest compute 1576 load 0.041639 is 12.7% of average load 0.328351 LDB: Average compute 0.011232 is 3.4% of average load 0.328351 LDB: TIME 29126.9 LOAD: AVG 0.328351 MAX 0.357999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29126.9 LOAD: AVG 0.328351 MAX 0.357999 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29127 LOAD: AVG 0.328351 MAX 0.345779 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29127 LDB: =============== DONE WITH MIGRATION ================ 29127 Info: useSync: 1 useProxySync: 0 PRESSURE: 41828500 -273.889 -116.098 2.18831 -116.098 -51.8467 85.2849 2.18831 85.2849 71.9178 GPRESSURE: 41828500 -135.871 -10.6551 -52.593 -12.8141 27.7191 -53.0943 139.126 214.554 -125.931 PRESSAVG: 41828500 5.98591 40.2762 9.52955 40.2762 16.8146 26.5544 9.52955 26.5544 20.3786 GPRESSAVG: 41828500 5.4293 42.3879 9.66 42.5306 16.0711 26.4826 9.90352 26.7537 18.6359 TIMING: 41828500 CPU: 29127.8, 0.00931946/step Wall: 29127.8, 0.00931946/step, 21.1539 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41828500 1934.9897 10437.5378 6883.0245 92.4323 -81408.6303 826.9291 0.0000 0.0000 24422.6891 -36811.0278 310.3667 -61233.7169 -36637.2045 311.9258 -84.6060 -78.0276 351117.3614 14.3930 13.3788 PRESSURE: 41829000 260.993 4.04895 -364.537 4.04895 -4.05063 112.083 -364.537 112.083 -74.8848 GPRESSURE: 41829000 256.484 -38.54 -61.2474 -222.349 99.5468 -12.586 -244.994 166.389 -91.851 PRESSAVG: 41829000 39.26 -73.4237 49.5752 -73.4237 0.403633 31.5284 49.5752 31.5284 1.77597 GPRESSAVG: 41829000 37.6584 -72.9227 49.8295 -73.2633 2.35658 31.828 50.2576 31.4007 1.68912 TIMING: 41829000 CPU: 29132.5, 0.00929859/step Wall: 29132.5, 0.00929859/step, 21.1052 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41829000 1944.4544 10457.0210 6895.3613 93.9766 -81356.0892 599.6239 0.0000 0.0000 24485.7060 -36879.9459 311.1675 -61365.6519 -36707.5746 311.4218 60.6859 88.0600 351014.6244 13.8132 13.9014 PRESSURE: 41829500 382.92 173.701 173.116 173.701 650.876 292.335 173.116 292.335 258.62 GPRESSURE: 41829500 463.854 -9.26356 180.434 75.9575 585.877 225.257 155.957 202.47 297.882 PRESSAVG: 41829500 -23.498 -3.71199 47.1775 -3.71199 -0.726242 29.6036 47.1775 29.6036 -30.0073 GPRESSAVG: 41829500 -23.1489 -1.55299 47.0458 -5.07547 -0.762473 29.3222 44.8013 30.8027 -29.3933 TIMING: 41829500 CPU: 29137.1, 0.00930603/step Wall: 29137.1, 0.00930603/step, 21.1208 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41829500 1870.0854 10357.2202 6883.9421 85.1777 -81752.9707 707.7892 0.0000 0.0000 24624.6223 -37224.1337 312.9329 -61848.7560 -37048.5374 310.9283 430.8050 449.2043 349116.4779 -18.0772 -17.7682 LDB: ============= START OF LOAD BALANCING ============== 29141.4 LDB: ============== END OF LOAD BALANCING =============== 29141.4 LDB: =============== DONE WITH MIGRATION ================ 29141.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29141.8 LDB: Largest compute 1338 load 0.041286 is 12.5% of average load 0.329633 LDB: Average compute 0.011295 is 3.4% of average load 0.329633 LDB: TIME 29141.8 LOAD: AVG 0.329633 MAX 0.351933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29141.8 LOAD: AVG 0.329633 MAX 0.351933 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29141.8 LOAD: AVG 0.329633 MAX 0.34675 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29141.8 LDB: =============== DONE WITH MIGRATION ================ 29141.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41830000 WRITING COORDINATES TO RESTART FILE AT STEP 41830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41830000 -76.1229 -172.239 -7.92218 -172.239 -218.148 212.213 -7.92218 212.213 424.883 GPRESSURE: 41830000 -171.759 -198.674 -0.348605 -253.157 -100.686 308.922 82.3493 287.448 420.11 PRESSAVG: 41830000 30.6013 -57.9265 2.9983 -57.9265 -12.7721 20.093 2.9983 20.093 24.9532 GPRESSAVG: 41830000 29.2194 -58.6578 0.890036 -58.7089 -12.8254 20.3477 2.78993 19.8199 25.6519 TIMING: 41830000 CPU: 29141.8, 0.00930575/step Wall: 29141.8, 0.00930575/step, 21.1189 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41830000 1895.7851 10326.5535 6836.1159 99.3199 -81461.2473 640.3004 0.0000 0.0000 24294.1289 -37369.0437 308.7330 -61663.1726 -37193.3994 308.9512 43.5372 49.2216 348852.5695 14.2608 14.0153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41830000 PRESSURE: 41830500 -261.432 -49.0427 -387.597 -49.0427 -358.631 115.584 -387.597 115.584 -30.5659 GPRESSURE: 41830500 -255.903 57.9752 -236.037 -144.609 -354.802 75.5443 -289.277 157.784 -30.9108 PRESSAVG: 41830500 -21.4837 -34.7325 28.3028 -34.7325 -21.2912 60.9001 28.3028 60.9001 5.04364 GPRESSAVG: 41830500 -20.3611 -35.1868 27.048 -30.0977 -21.274 59.1543 28.661 58.6852 4.14274 TIMING: 41830500 CPU: 29146.4, 0.00927232/step Wall: 29146.4, 0.00927232/step, 21.0417 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41830500 1899.1236 10392.8013 6881.8523 87.6020 -81344.6403 635.3158 0.0000 0.0000 24228.4202 -37219.5250 307.8979 -61447.9452 -37051.2763 309.5355 -216.8762 -213.8719 350381.1623 -12.5771 -12.4974 PRESSURE: 41831000 -551.999 -82.4531 68.6788 -82.4531 -669.027 -448.014 68.6788 -448.014 -408.152 GPRESSURE: 41831000 -581.625 -200.986 50.1504 -57.8522 -621.507 -552.979 110.813 -366.716 -408.359 PRESSAVG: 41831000 34.2751 28.01 -17.9032 28.01 -29.8631 15.8653 -17.9032 15.8653 -11.4689 GPRESSAVG: 41831000 33.7723 27.8552 -18.9104 28.6553 -28.6052 17.4149 -17.8368 17.3443 -10.2042 TIMING: 41831000 CPU: 29151.1, 0.00929854/step Wall: 29151.1, 0.00929854/step, 21.0999 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41831000 1929.8479 10389.0380 6920.4065 86.4511 -81278.9896 400.9545 0.0000 0.0000 24296.8726 -37255.4190 308.7678 -61552.2916 -37079.7846 308.9384 -543.0593 -537.1638 349828.2688 -2.3523 -1.6790 LDB: ============= START OF LOAD BALANCING ============== 29156.3 LDB: ============== END OF LOAD BALANCING =============== 29156.3 LDB: =============== DONE WITH MIGRATION ================ 29156.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29156.7 LDB: Largest compute 1338 load 0.043199 is 13.0% of average load 0.331835 LDB: Average compute 0.011312 is 3.4% of average load 0.331835 LDB: TIME 29156.7 LOAD: AVG 0.331835 MAX 0.357433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29156.7 LOAD: AVG 0.331835 MAX 0.357433 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29156.7 LOAD: AVG 0.331835 MAX 0.349777 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29156.7 LDB: =============== DONE WITH MIGRATION ================ 29156.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41831500 214.014 295.335 -294.181 295.335 -597.427 170.546 -294.181 170.546 -171.943 GPRESSURE: 41831500 134.92 272.835 -347.683 292.759 -401.541 241 -103.835 -94.2767 -250.923 PRESSAVG: 41831500 -5.11254 16.7936 32.0937 16.7936 0.511014 27.0647 32.0937 27.0647 6.93474 GPRESSAVG: 41831500 -4.84211 16.8359 32.617 14.3383 1.00211 28.1644 32.5473 25.5376 5.45423 TIMING: 41831500 CPU: 29155.7, 0.00932128/step Wall: 29155.7, 0.00932128/step, 21.1502 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41831500 1917.6565 10482.5641 6929.9524 109.7878 -81174.1254 383.0674 0.0000 0.0000 24197.5183 -37153.5790 307.5052 -61351.0973 -36972.4232 309.7799 -185.1185 -172.5149 349506.8947 0.7777 0.5381 PRESSURE: 41832000 -275.762 23.159 205.803 23.159 -519.716 -212.745 205.803 -212.745 -151.06 GPRESSURE: 41832000 -116.208 16.1874 265.25 -70.2143 -613.554 -266.91 72.7336 -312.489 -179.633 PRESSAVG: 41832000 5.32262 -11.2458 -52.6853 -11.2458 5.37995 40.3594 -52.6853 40.3594 10.1661 GPRESSAVG: 41832000 4.41242 -10.5123 -53.517 -9.57419 4.92517 39.8093 -54.4926 43.6055 11.9443 TIMING: 41832000 CPU: 29160.4, 0.00931909/step Wall: 29160.4, 0.00931909/step, 21.144 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41832000 1887.0276 10450.9975 6921.7416 92.5432 -81655.9407 551.3951 0.0000 0.0000 24551.8693 -37200.3663 312.0084 -61752.2356 -37013.4326 310.0831 -315.5130 -303.1319 349570.4211 6.9562 7.0940 PRESSURE: 41832500 546.545 369.421 -109.098 369.421 229.702 75.615 -109.098 75.615 402.06 GPRESSURE: 41832500 482.502 158.586 -17.3552 279.835 356.333 23.5034 -221.182 -32.9279 394.871 PRESSAVG: 41832500 -2.31528 27.6971 5.60994 27.6971 -0.276241 16.4726 5.60994 16.4726 44.5418 GPRESSAVG: 41832500 -1.3127 26.0366 5.78426 27.1427 0.87448 15.4324 8.04227 16.9116 43.9916 TIMING: 41832500 CPU: 29165.1, 0.00934039/step Wall: 29165.1, 0.00934039/step, 21.191 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41832500 1919.3792 10443.2330 6908.6176 88.9227 -81841.6373 846.4924 0.0000 0.0000 24407.4946 -37227.4978 310.1736 -61634.9924 -37050.6042 309.8739 392.7692 411.2352 348663.3817 13.9834 14.5178 LDB: ============= START OF LOAD BALANCING ============== 29171.2 LDB: ============== END OF LOAD BALANCING =============== 29171.2 LDB: =============== DONE WITH MIGRATION ================ 29171.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29171.6 LDB: Largest compute 1338 load 0.044002 is 13.3% of average load 0.330098 LDB: Average compute 0.011279 is 3.4% of average load 0.330098 LDB: TIME 29171.6 LOAD: AVG 0.330098 MAX 0.354044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29171.6 LOAD: AVG 0.330098 MAX 0.354044 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29171.6 LOAD: AVG 0.330098 MAX 0.347875 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29171.6 LDB: =============== DONE WITH MIGRATION ================ 29171.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41833000 -406.842 281.964 -294.693 281.964 -223.794 297.053 -294.693 297.053 330.881 GPRESSURE: 41833000 -375.523 64.8889 -347.299 244.316 -229.975 413.409 -268.544 195.348 339.92 PRESSAVG: 41833000 -35.89 -18.8233 5.48416 -18.8233 52.971 32.9459 5.48416 32.9459 13.4112 GPRESSAVG: 41833000 -35.2723 -15.7498 5.97051 -18.9696 49.3316 32.0718 6.17022 33.608 14.3263 TIMING: 41833000 CPU: 29169.7, 0.00931758/step Wall: 29169.7, 0.00931758/step, 21.138 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41833000 1920.8739 10623.4380 6891.4372 92.5522 -81602.0245 637.5327 0.0000 0.0000 24218.1385 -37218.0520 307.7673 -61436.1905 -37043.9524 309.2509 -99.9182 -88.5256 349102.7254 10.1641 9.4619 PRESSURE: 41833500 -474.887 330.526 -217.602 330.526 -316.104 194.371 -217.602 194.371 -8.20051 GPRESSURE: 41833500 -595.991 316.866 -337.952 216.118 -115.297 348.604 -252.794 281.371 -55.1766 PRESSAVG: 41833500 -29.9662 23.9852 -10.9631 23.9852 5.89973 -2.0724 -10.9631 -2.0724 -7.96783 GPRESSAVG: 41833500 -27.9315 24.7591 -12.74 22.319 6.62855 -1.88835 -9.96192 -2.14411 -8.15073 TIMING: 41833500 CPU: 29174.4, 0.00925486/step Wall: 29174.4, 0.00925486/step, 20.9944 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41833500 1940.8768 10432.7891 6887.9268 90.8881 -81718.9143 657.6643 0.0000 0.0000 24393.5621 -37315.2072 309.9966 -61708.7692 -37143.3798 308.4356 -266.3974 -255.4881 349884.5786 -10.6781 -9.8179 PRESSURE: 41834000 440.614 -54.755 -35.0671 -54.755 -36.1854 -101.456 -35.0671 -101.456 365.195 GPRESSURE: 41834000 447.871 -74.3529 -158.116 -189.819 -28.3591 -7.47629 135.068 -6.48159 319.058 PRESSAVG: 41834000 -22.0286 16.2024 -37.0005 16.2024 7.03324 -5.00705 -37.0005 -5.00705 18.5597 GPRESSAVG: 41834000 -21.8175 15.5722 -37.0847 16.0451 5.29402 -5.26868 -36.4237 -4.53334 17.7241 TIMING: 41834000 CPU: 29179, 0.00929314/step Wall: 29179, 0.00929314/step, 21.0799 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41834000 1888.8479 10380.6520 6928.1426 78.9696 -81658.6312 693.9396 0.0000 0.0000 24124.1822 -37563.8974 306.5732 -61688.0796 -37393.3146 308.6273 256.5411 246.1899 349058.7684 1.1881 0.4002 PRESSURE: 41834500 -169.909 322.328 -17.2674 322.328 -95.3719 -431.52 -17.2674 -431.52 -175.788 GPRESSURE: 41834500 -151.188 338.833 98.508 390.046 154.963 -340.217 70.5562 -407.105 -408.568 PRESSAVG: 41834500 30.8832 10.9528 -40.6491 10.9528 -64.2131 -11.1744 -40.6491 -11.1744 -17.2773 GPRESSAVG: 41834500 30.136 9.23937 -40.2894 10.3671 -63.339 -11.5227 -38.0368 -12.8026 -18.911 TIMING: 41834500 CPU: 29183.6, 0.00929786/step Wall: 29183.6, 0.00929786/step, 21.0894 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41834500 1926.5469 10288.0860 6893.2785 100.5578 -81806.8534 625.4144 0.0000 0.0000 24307.5579 -37665.4118 308.9036 -61972.9697 -37489.3157 307.5150 -147.0231 -134.9311 349722.1244 -16.8691 -17.3713 LDB: ============= START OF LOAD BALANCING ============== 29186.1 LDB: ============== END OF LOAD BALANCING =============== 29186.1 LDB: =============== DONE WITH MIGRATION ================ 29186.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29186.5 LDB: Largest compute 3084 load 0.044919 is 13.6% of average load 0.330274 LDB: Average compute 0.011275 is 3.4% of average load 0.330274 LDB: TIME 29186.5 LOAD: AVG 0.330274 MAX 0.354937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29186.5 LOAD: AVG 0.330274 MAX 0.354937 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29186.5 LOAD: AVG 0.330274 MAX 0.348155 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29186.5 LDB: =============== DONE WITH MIGRATION ================ 29186.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41835000 WRITING COORDINATES TO RESTART FILE AT STEP 41835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41835000 -244.477 103.233 -10.8226 103.233 80.1823 -39.473 -10.8226 -39.473 -413.574 GPRESSURE: 41835000 -340.362 -10.3309 -3.67956 68.5063 171.808 9.49456 14.26 -54.4813 -403.416 PRESSAVG: 41835000 -4.67079 -1.68763 -43.0575 -1.68763 20.5928 -5.81553 -43.0575 -5.81553 -9.16872 GPRESSAVG: 41835000 -7.15998 -0.152754 -42.7648 -0.552521 19.8607 -7.09235 -45.1221 -7.84311 -8.89991 TIMING: 41835000 CPU: 29188.3, 0.00933018/step Wall: 29188.3, 0.00933018/step, 21.1614 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41835000 1924.8216 10334.7705 6922.4736 82.8285 -81571.4241 516.7157 0.0000 0.0000 24257.7328 -37532.0815 308.2704 -61789.8143 -37347.2790 308.1136 -192.6229 -190.6568 349551.2201 2.2511 1.2669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41835000 PRESSURE: 41835500 -165.844 259.244 5.85213 259.244 -32.9361 294.518 5.85213 294.518 -197.624 GPRESSURE: 41835500 -89.6466 257.06 92.3605 22.8691 -22.9584 271.939 -187.68 291.052 -196.74 PRESSAVG: 41835500 1.97244 -6.76474 -10.6892 -6.76474 -14.428 11.4908 -10.6892 11.4908 -0.472735 GPRESSAVG: 41835500 1.53559 -9.2243 -11.3923 -8.31292 -15.2026 11.4134 -11.28 11.4118 -0.344909 TIMING: 41835500 CPU: 29192.9, 0.00927405/step Wall: 29192.9, 0.00927405/step, 21.0328 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41835500 1895.8470 10322.9248 6844.7762 94.9894 -81650.2632 654.0268 0.0000 0.0000 24490.9271 -37346.7719 311.2339 -61837.6990 -37169.7318 309.6473 -132.1345 -103.1151 349215.8996 -4.3094 -4.6706 PRESSURE: 41836000 -190.557 -173.984 -174.845 -173.984 -423.983 196.947 -174.845 196.947 -453.037 GPRESSURE: 41836000 -291.436 -349.895 -185.511 -119.748 -422.309 246.31 -212.688 127.325 -280.594 PRESSAVG: 41836000 31.9477 -23.69 -38.4909 -23.69 -7.98669 -25.3619 -38.4909 -25.3619 5.3334 GPRESSAVG: 41836000 32.0353 -23.4095 -35.311 -23.7449 -5.80723 -25.5206 -39.0122 -26.5972 4.57611 TIMING: 41836000 CPU: 29197.6, 0.00924664/step Wall: 29197.6, 0.00924663/step, 20.9693 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41836000 1961.3076 10434.5189 6868.9339 91.6788 -81507.5138 533.6453 0.0000 0.0000 24496.0965 -37121.3327 311.2996 -61617.4292 -36946.8024 309.8105 -355.8589 -331.4460 349877.2663 9.7648 10.2681 LDB: ============= START OF LOAD BALANCING ============== 29201 LDB: ============== END OF LOAD BALANCING =============== 29201 LDB: =============== DONE WITH MIGRATION ================ 29201 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29201.3 LDB: Largest compute 454 load 0.042135 is 12.7% of average load 0.330549 LDB: Average compute 0.011266 is 3.4% of average load 0.330549 LDB: TIME 29201.3 LOAD: AVG 0.330549 MAX 0.35605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29201.3 LOAD: AVG 0.330549 MAX 0.35605 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29201.3 LOAD: AVG 0.330549 MAX 0.348522 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29201.3 LDB: =============== DONE WITH MIGRATION ================ 29201.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41836500 67.4457 -266.196 -130.54 -266.196 -91.7741 -60.0539 -130.54 -60.0539 -61.6257 GPRESSURE: 41836500 86.9615 -92.5835 -42.4237 -278.563 -153.15 -4.40057 -200.834 129.621 -38.9488 PRESSAVG: 41836500 -37.4091 -3.94834 -47.5886 -3.94834 28.929 5.68388 -47.5886 5.68388 -8.02863 GPRESSAVG: 41836500 -37.5004 -3.1859 -48.126 -4.32537 27.5381 4.50167 -47.5822 6.95659 -8.60325 TIMING: 41836500 CPU: 29202.2, 0.00930392/step Wall: 29202.2, 0.00930393/step, 21.0979 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41836500 1907.9292 10487.4756 6933.4545 86.8853 -81519.8169 545.7950 0.0000 0.0000 24485.1890 -37073.0882 311.1610 -61558.2773 -36904.8909 310.9698 -28.6514 -35.0459 349609.7535 -5.5029 -6.1885 PRESSURE: 41837000 -72.5631 -149.697 128.165 -149.697 330.339 148.772 128.165 148.772 189.594 GPRESSURE: 41837000 25.6477 -119.883 26.2831 -227.578 399.346 177.508 87.1626 118.719 90.4181 PRESSAVG: 41837000 -28.6799 -18.3786 -44.5223 -18.3786 3.09817 -37.3616 -44.5223 -37.3616 18.4699 GPRESSAVG: 41837000 -28.2031 -17.1226 -43.1276 -16.8197 2.02822 -38.0866 -44.3895 -35.1208 19.1796 TIMING: 41837000 CPU: 29206.9, 0.00929701/step Wall: 29206.9, 0.00929701/step, 21.081 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41837000 1918.5618 10406.2540 6887.8265 106.2713 -81654.7233 900.0077 0.0000 0.0000 24322.4399 -37113.3620 309.0927 -61435.8019 -36935.1205 310.7191 149.1234 171.8040 350784.4172 -2.3706 -2.3318 PRESSURE: 41837500 -446.2 79.9418 298.669 79.9419 -485.573 -329.491 298.669 -329.491 -1013.24 GPRESSURE: 41837500 -609.305 84.6738 322.514 52.4381 -341.109 -246.717 209.419 -336.389 -871.938 PRESSAVG: 41837500 -3.89053 -13.0691 -61.9152 -13.0691 -13.6005 28.9031 -61.9152 28.9031 -5.89623 GPRESSAVG: 41837500 -3.69877 -15.1151 -61.1278 -13.0351 -14.514 28.9728 -64.1168 29.2495 -6.29235 TIMING: 41837500 CPU: 29211.5, 0.00927795/step Wall: 29211.5, 0.00927795/step, 21.0365 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41837500 1944.3140 10522.0330 6934.1428 81.9724 -81387.8512 505.1787 0.0000 0.0000 24234.3194 -37165.8909 307.9729 -61400.2103 -36985.5663 310.8166 -648.3363 -607.4505 350303.5733 -7.7958 -8.1684 LDB: ============= START OF LOAD BALANCING ============== 29215.8 LDB: ============== END OF LOAD BALANCING =============== 29215.8 LDB: =============== DONE WITH MIGRATION ================ 29215.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29216.2 LDB: Largest compute 282 load 0.042969 is 13.0% of average load 0.329686 LDB: Average compute 0.011248 is 3.4% of average load 0.329686 LDB: TIME 29216.2 LOAD: AVG 0.329686 MAX 0.357508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29216.2 LOAD: AVG 0.329686 MAX 0.357508 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29216.2 LOAD: AVG 0.329686 MAX 0.347417 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29216.2 LDB: =============== DONE WITH MIGRATION ================ 29216.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41838000 -267.591 172.685 304.286 172.685 -118.361 60.199 304.286 60.199 -58.5361 GPRESSURE: 41838000 -265.408 85.8802 155.947 280.391 -77.1879 114.005 268.443 227.711 -75.3939 PRESSAVG: 41838000 49.963 -29.6641 -27.5318 -29.6641 -16.597 0.489724 -27.5318 0.489724 1.01148 GPRESSAVG: 41838000 52.316 -30.7361 -28.2342 -30.3741 -15.6342 0.627084 -28.8624 3.72718 0.78421 TIMING: 41838000 CPU: 29216.1, 0.00924821/step Wall: 29216.1, 0.00924821/step, 20.9677 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41838000 1963.0576 10546.9368 6855.3975 87.6715 -81555.2829 544.3524 0.0000 0.0000 24415.5303 -37142.3368 310.2757 -61557.8670 -36973.1467 310.6154 -148.1626 -139.3300 349702.9552 11.4592 12.4887 PRESSURE: 41838500 -678.419 175.433 -103.391 175.433 -311.946 -23.3576 -103.391 -23.3576 -743.406 GPRESSURE: 41838500 -645.322 77.6795 63.2281 74.9495 -320.658 11.7734 -10.476 -131.037 -700.75 PRESSAVG: 41838500 54.5786 -28.2938 -31.1119 -28.2938 -42.3778 8.67436 -31.1119 8.67436 20.1424 GPRESSAVG: 41838500 53.7321 -27.9743 -31.7957 -27.7741 -41.3665 8.3619 -31.3296 9.22858 19.6299 TIMING: 41838500 CPU: 29220.8, 0.00924457/step Wall: 29220.8, 0.00924457/step, 20.9582 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41838500 1928.4533 10416.3223 6931.6254 94.4454 -81218.1605 381.4183 0.0000 0.0000 24413.1491 -37052.7467 310.2455 -61465.8958 -36876.3704 310.2708 -577.9236 -555.5766 350411.2529 10.7811 10.6652 PRESSURE: 41839000 343.631 174.394 -201.985 174.394 280.211 300.116 -201.985 300.116 905.142 GPRESSURE: 41839000 315.502 152.944 -210.922 232.799 430.743 183.001 -224.439 205.899 836.908 PRESSAVG: 41839000 -25.7517 55.4404 -49.9816 55.4404 -26.3112 2.24392 -49.9816 2.24392 21.1029 GPRESSAVG: 41839000 -25.6229 54.1901 -49.0142 53.7953 -27.7074 1.37568 -51.3489 0.753311 21.1478 TIMING: 41839000 CPU: 29225.4, 0.00926182/step Wall: 29225.4, 0.00926183/step, 20.996 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41839000 1908.3716 10402.4310 6918.3754 101.3577 -81622.9054 795.6237 0.0000 0.0000 24409.7479 -37086.9981 310.2023 -61496.7460 -36916.0366 310.4566 509.6611 527.7176 349032.0195 -10.3200 -10.7275 LDB: ============= START OF LOAD BALANCING ============== 29230.6 LDB: ============== END OF LOAD BALANCING =============== 29230.6 LDB: =============== DONE WITH MIGRATION ================ 29230.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29231 LDB: Largest compute 656 load 0.042230 is 12.8% of average load 0.330409 LDB: Average compute 0.011290 is 3.4% of average load 0.330409 LDB: TIME 29231 LOAD: AVG 0.330409 MAX 0.365743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29231 LOAD: AVG 0.330409 MAX 0.365743 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29231 LOAD: AVG 0.330409 MAX 0.347941 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29231 LDB: =============== DONE WITH MIGRATION ================ 29231 Info: useSync: 1 useProxySync: 0 PRESSURE: 41839500 -235.691 164.013 59.184 164.013 -300.222 -322.512 59.184 -322.512 258.729 GPRESSURE: 41839500 -222.607 62.5344 160.805 114.21 -218.363 -305.124 68.7065 -233.895 175.757 PRESSAVG: 41839500 11.9235 32.9715 9.24574 32.9715 29.8635 -8.28133 9.24574 -8.28133 -16.5166 GPRESSAVG: 41839500 13.0322 33.0699 9.57036 34.5161 28.9737 -8.26336 10.3409 -9.10378 -16.9767 TIMING: 41839500 CPU: 29230.1, 0.00932767/step Wall: 29230.1, 0.00932767/step, 21.144 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41839500 1922.0120 10384.1485 6876.8880 90.0842 -81399.5934 524.5240 0.0000 0.0000 24461.9099 -37140.0267 310.8651 -61601.9366 -36962.0539 308.9551 -92.3949 -88.4045 349989.1019 8.4235 8.3431 WRITING COORDINATES TO DCD FILE AT STEP 41840000 WRITING COORDINATES TO RESTART FILE AT STEP 41840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41840000 -138.999 91.0812 42.7757 91.0812 137.791 20.9149 42.7757 20.9149 -5.58792 GPRESSURE: 41840000 -116.076 228.385 -167.696 108.533 95.1191 94.8151 148.034 -93.9966 48.6205 PRESSAVG: 41840000 47.5799 11.6304 22.6958 11.6304 -34.4285 -10.6841 22.6958 -10.6841 4.93176 GPRESSAVG: 41840000 46.65 13.1604 21.0027 10.5677 -36.4314 -10.1746 23.9198 -10.007 6.05539 TIMING: 41840000 CPU: 29234.7, 0.00928834/step Wall: 29234.7, 0.00928833/step, 21.0536 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41840000 1881.9086 10226.9059 6913.8117 86.0502 -81147.1224 559.2661 0.0000 0.0000 24532.8688 -36946.3110 311.7669 -61479.1798 -36757.1693 310.4536 -2.2652 9.2212 352074.3285 6.0277 5.4247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41840000 PRESSURE: 41840500 431.76 148.033 -324.507 148.033 208.172 90.3398 -324.507 90.3398 1230.29 GPRESSURE: 41840500 419.438 48.9724 -416.715 114.121 232.608 146.424 -406.606 -106.698 1257.28 PRESSAVG: 41840500 11.8279 5.52911 -57.1723 5.52911 22.649 25.6617 -57.1723 25.6617 4.95097 GPRESSAVG: 41840500 13.1134 3.00156 -56.7697 4.54333 24.0911 25.5659 -59.2473 22.9687 6.2874 TIMING: 41840500 CPU: 29239.3, 0.00922217/step Wall: 29239.3, 0.00922218/step, 20.9023 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41840500 1870.2394 10495.0573 6899.6463 89.3813 -81469.3099 846.1382 0.0000 0.0000 24439.8907 -36828.9568 310.5853 -61268.8475 -36654.9660 310.7071 623.4080 636.4425 350349.7742 13.1426 14.4973 LDB: ============= START OF LOAD BALANCING ============== 29245.4 LDB: ============== END OF LOAD BALANCING =============== 29245.4 LDB: =============== DONE WITH MIGRATION ================ 29245.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29245.8 LDB: Largest compute 3084 load 0.041346 is 12.6% of average load 0.328634 LDB: Average compute 0.011226 is 3.4% of average load 0.328634 LDB: TIME 29245.8 LOAD: AVG 0.328634 MAX 0.357397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29245.8 LOAD: AVG 0.328634 MAX 0.357397 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29245.8 LOAD: AVG 0.328634 MAX 0.346285 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29245.8 LDB: =============== DONE WITH MIGRATION ================ 29245.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41841000 561.038 -105.078 -277.493 -105.078 297.401 210.906 -277.493 210.906 -115.769 GPRESSURE: 41841000 515.643 -45.1329 -196.673 69.3252 324.1 268.372 -238.749 149.567 -123.969 PRESSAVG: 41841000 11.7786 48.2937 -31.1824 48.2937 -1.64474 -14.7835 -31.1824 -14.7835 -4.27215 GPRESSAVG: 41841000 10.5398 47.8091 -32.6256 47.4763 -1.01103 -13.8779 -32.8136 -12.9373 -6.08357 TIMING: 41841000 CPU: 29243.9, 0.00923649/step Wall: 29243.9, 0.00923649/step, 20.9335 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41841000 1906.2814 10419.0011 6842.8604 86.7799 -81672.8289 774.5254 0.0000 0.0000 24408.8811 -37234.4996 310.1912 -61643.3808 -37055.7258 310.8964 247.5565 238.5913 350101.3681 1.9539 1.1484 PRESSURE: 41841500 -204.301 -24.7754 -97.5669 -24.7754 299.532 -96.9161 -97.5669 -96.9161 252.052 GPRESSURE: 41841500 -236.083 -17.4593 -174.26 -114.385 326.409 -17.1933 110.717 -111.036 249.013 PRESSAVG: 41841500 -36.1621 -2.33977 -17.4415 -2.33977 57.465 9.34456 -17.4415 9.34456 15.671 GPRESSAVG: 41841500 -36.1596 -3.14499 -14.5745 -2.45708 57.8034 8.62849 -16.5415 10.0915 16.3907 TIMING: 41841500 CPU: 29248.5, 0.00923529/step Wall: 29248.5, 0.00923529/step, 20.9295 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41841500 1846.0809 10418.4453 6838.2065 95.5251 -81348.0875 558.3547 0.0000 0.0000 24383.4273 -37208.0477 309.8678 -61591.4750 -37037.8303 309.4219 115.7610 113.1132 349206.5338 12.3246 12.6781 PRESSURE: 41842000 -203.402 -272.373 -73.6438 -272.373 -353.732 -469.106 -73.6438 -469.106 -754.013 GPRESSURE: 41842000 -210.763 -174.773 56.4543 -278.278 -390.377 -423.946 -33.9213 -338.265 -699.057 PRESSAVG: 41842000 -14.6953 -29.1992 31.4333 -29.1992 30.3975 0.521757 31.4333 0.521757 14.5365 GPRESSAVG: 41842000 -15.1165 -29.1871 29.361 -29.7786 31.0012 1.70365 30.8361 -0.446711 15.3781 TIMING: 41842000 CPU: 29253.2, 0.00928338/step Wall: 29253.2, 0.00928338/step, 21.0372 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41842000 1868.9017 10458.7449 6883.4386 92.3382 -81338.8218 438.1939 0.0000 0.0000 24299.0201 -37298.1844 308.7951 -61597.2045 -37123.1079 310.2644 -437.0490 -433.3990 351025.4777 10.0796 10.4209 PRESSURE: 41842500 -201.6 -146.266 -193.093 -146.266 -193.606 -139.563 -193.093 -139.563 382.402 GPRESSURE: 41842500 -171.925 -82.9622 -118.989 -81.5428 -203.346 -235.215 -199.842 -265.204 383.87 PRESSAVG: 41842500 -51.9666 -89.2241 43.5283 -89.2241 -10.174 -32.6022 43.5283 -32.6022 6.82174 GPRESSAVG: 41842500 -53.9135 -89.0131 43.9094 -88.3569 -10.2607 -32.92 44.8044 -33.4701 6.61321 TIMING: 41842500 CPU: 29257.9, 0.00935043/step Wall: 29257.9, 0.00935043/step, 21.1878 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41842500 1895.2845 10502.2089 6937.8282 92.7253 -81714.8945 599.2156 0.0000 0.0000 24610.8209 -37076.8110 312.7575 -61687.6320 -36897.6830 310.3819 -4.2680 2.8662 348796.1213 -18.4396 -19.1870 LDB: ============= START OF LOAD BALANCING ============== 29260.3 LDB: ============== END OF LOAD BALANCING =============== 29260.3 LDB: =============== DONE WITH MIGRATION ================ 29260.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29260.7 LDB: Largest compute 1338 load 0.042397 is 12.8% of average load 0.330469 LDB: Average compute 0.011327 is 3.4% of average load 0.330469 LDB: TIME 29260.7 LOAD: AVG 0.330469 MAX 0.35296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29260.7 LOAD: AVG 0.330469 MAX 0.35296 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29260.7 LOAD: AVG 0.330469 MAX 0.34842 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29260.7 LDB: =============== DONE WITH MIGRATION ================ 29260.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41843000 378.361 -98.286 254.496 -98.286 302.153 156.16 254.496 156.16 -115.189 GPRESSURE: 41843000 273.69 -56.9017 337.482 -97.8381 314.184 31.678 231.816 181.041 -1.53936 PRESSAVG: 41843000 -65.2975 -52.6361 -34.7905 -52.6361 16.0554 -48.1402 -34.7905 -48.1402 16.5412 GPRESSAVG: 41843000 -65.2614 -51.1987 -33.4322 -52.3725 15.771 -49.0195 -37.2954 -48.5182 18.7296 TIMING: 41843000 CPU: 29262.5, 0.00933674/step Wall: 29262.5, 0.00933674/step, 21.1555 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41843000 1904.4119 10584.4243 6902.3324 96.0642 -81746.2127 756.6676 0.0000 0.0000 24522.9107 -36979.4016 311.6403 -61502.3123 -36802.9675 310.4774 188.4417 195.4449 350200.6620 -10.9003 -10.2536 PRESSURE: 41843500 -166.755 -68.3541 -177.546 -68.3541 -243.797 -37.3028 -177.546 -37.3028 -515.027 GPRESSURE: 41843500 -211.606 -99.413 -109.247 61.54 -29.3443 31.227 -32.3808 -0.908584 -572.172 PRESSAVG: 41843500 -20.4078 -53.3229 70.4508 -53.3229 -18.4675 80.3551 70.4508 80.3551 22.893 GPRESSAVG: 41843500 -19.5217 -53.9552 71.0125 -53.5636 -17.4509 80.1647 70.403 82.4457 21.367 TIMING: 41843500 CPU: 29267.2, 0.00928939/step Wall: 29267.2, 0.00928939/step, 21.0469 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41843500 1857.1915 10378.0366 6965.7024 76.4960 -81026.0047 425.4991 0.0000 0.0000 24453.4859 -36869.5933 310.7581 -61323.0792 -36683.5439 311.7446 -308.5265 -271.0409 351199.4442 -5.3274 -5.2019 PRESSURE: 41844000 -352.404 81.9061 -116.381 81.9061 -499.97 71.6232 -116.381 71.6232 25.3641 GPRESSURE: 41844000 -234.32 40.2407 92.2295 82.1429 -528.501 -64.4466 -51.3066 64.5177 2.79742 PRESSAVG: 41844000 -35.9224 8.70404 10.7249 8.70404 3.91919 -6.49874 10.7249 -6.49874 -12.1478 GPRESSAVG: 41844000 -36.8569 7.30264 10.8116 7.9685 5.03361 -6.18949 10.7577 -7.80281 -12.836 TIMING: 41844000 CPU: 29271.8, 0.00926359/step Wall: 29271.8, 0.00926359/step, 20.9872 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41844000 1916.4476 10460.0389 6953.5539 83.8532 -81249.3655 526.0015 0.0000 0.0000 24304.5771 -37004.8932 308.8657 -61309.4703 -36833.2403 310.9307 -275.6702 -253.3411 349311.6695 -14.7170 -14.8864 LDB: ============= START OF LOAD BALANCING ============== 29275.2 LDB: ============== END OF LOAD BALANCING =============== 29275.2 LDB: =============== DONE WITH MIGRATION ================ 29275.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29275.6 LDB: Largest compute 3084 load 0.042661 is 12.9% of average load 0.330034 LDB: Average compute 0.011264 is 3.4% of average load 0.330034 LDB: TIME 29275.6 LOAD: AVG 0.330034 MAX 0.357989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29275.6 LOAD: AVG 0.330034 MAX 0.357989 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29275.6 LOAD: AVG 0.330034 MAX 0.347574 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29275.6 LDB: =============== DONE WITH MIGRATION ================ 29275.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41844500 -385.107 315.037 195.008 315.037 -267.758 -75.3727 195.008 -75.3727 -548.211 GPRESSURE: 41844500 -350.017 245.222 106.249 244.265 -128.69 -30.8492 172.352 -211.033 -622.709 PRESSAVG: 41844500 -39.219 -29.9843 54.0002 -29.9843 -30.6176 -11.4463 54.0002 -11.4463 14.7096 GPRESSAVG: 41844500 -38.7921 -30.5247 54.9411 -28.0848 -32.3721 -10.6077 53.861 -12.3574 15.7342 TIMING: 41844500 CPU: 29276.4, 0.00925208/step Wall: 29276.4, 0.00925208/step, 20.9598 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41844500 1933.2006 10452.4016 6880.2542 99.3958 -81213.6845 519.9564 0.0000 0.0000 24440.5586 -36887.9174 310.5938 -61328.4760 -36705.4194 311.5967 -400.3583 -367.1389 350730.9176 -18.3757 -18.4767 WRITING COORDINATES TO DCD FILE AT STEP 41845000 WRITING COORDINATES TO RESTART FILE AT STEP 41845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41845000 -3.10992 162.916 72.5361 162.916 -194.31 86.4523 72.5361 86.4523 -112.926 GPRESSURE: 41845000 -34.8034 80.188 -17.761 188.564 -162.311 143.038 117.44 186.37 -26.0331 PRESSAVG: 41845000 18.1517 -29.3803 33.2433 -29.3803 -34.2376 -34.5553 33.2433 -34.5553 5.95497 GPRESSAVG: 41845000 17.0679 -27.1461 33.9203 -31.65 -34.0402 -36.4548 32.7547 -32.6138 7.42216 TIMING: 41845000 CPU: 29281.1, 0.00928377/step Wall: 29281.1, 0.00928377/step, 21.0303 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41845000 1922.1951 10527.2537 6899.5432 82.6791 -81337.8773 541.0823 0.0000 0.0000 24517.8137 -36847.3102 311.5756 -61365.1240 -36673.0450 310.9406 -103.4487 -74.3827 350374.5110 -3.3770 -3.1834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41845000 PRESSURE: 41845500 -305.874 -242.68 -441.786 -242.68 84.1032 -253.922 -441.786 -253.922 420.958 GPRESSURE: 41845500 -138.157 -127.032 -607.321 -258.051 -23.1051 -298.028 -288.493 -151.77 439.964 PRESSAVG: 41845500 -35.2953 -55.2504 -25.6064 -55.2504 19.4819 -28.4676 -25.6064 -28.4676 12.4606 GPRESSAVG: 41845500 -35.6637 -56.0887 -25.8565 -55.4953 18.9314 -27.565 -25.2098 -32.1739 14.0356 TIMING: 41845500 CPU: 29285.7, 0.00928076/step Wall: 29285.7, 0.00928076/step, 21.0222 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41845500 1964.5760 10424.0298 6920.6303 98.5684 -81369.9445 613.2473 0.0000 0.0000 24627.8211 -36721.0715 312.9736 -61348.8927 -36532.4458 311.9786 66.3956 92.9007 348882.8897 -1.1176 -0.8989 LDB: ============= START OF LOAD BALANCING ============== 29290 LDB: ============== END OF LOAD BALANCING =============== 29290 LDB: =============== DONE WITH MIGRATION ================ 29290 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29290.4 LDB: Largest compute 1184 load 0.041808 is 12.7% of average load 0.330271 LDB: Average compute 0.011261 is 3.4% of average load 0.330271 LDB: TIME 29290.4 LOAD: AVG 0.330271 MAX 0.356239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29290.4 LOAD: AVG 0.330271 MAX 0.356239 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29290.4 LOAD: AVG 0.330271 MAX 0.346916 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29290.4 LDB: =============== DONE WITH MIGRATION ================ 29290.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41846000 -4.02969 -250.091 -164.564 -250.091 274.995 -387.403 -164.564 -387.403 83.6317 GPRESSURE: 41846000 38.4463 -261.493 -270.671 -119.664 283.231 -373.294 -44.5268 -317.987 115.442 PRESSAVG: 41846000 -77.0546 -17.6672 41.6148 -17.6672 40.3874 -26.9859 41.6148 -26.9859 -20.2128 GPRESSAVG: 41846000 -77.8604 -16.9558 42.0597 -16.0393 40.8643 -29.4302 40.6886 -25.5852 -19.7926 TIMING: 41846000 CPU: 29290.4, 0.00929319/step Wall: 29290.4, 0.00929319/step, 21.0491 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41846000 1941.0608 10444.1214 6933.5620 95.5884 -81375.9620 699.2220 0.0000 0.0000 24377.5044 -36884.9029 309.7925 -61262.4073 -36708.5074 311.6631 118.1989 145.7065 349728.4182 -18.9600 -18.9296 PRESSURE: 41846500 70.0357 87.5304 37.7006 87.5304 320.309 341.426 37.7006 341.426 231.649 GPRESSURE: 41846500 55.8203 96.8274 -36.5134 172.879 331.652 303.04 48.1794 271.981 265.637 PRESSAVG: 41846500 -51.4624 -44.2899 -27.2026 -44.2899 48.3214 -0.165188 -27.2026 -0.165188 -9.83938 GPRESSAVG: 41846500 -52.5948 -44.5437 -25.727 -44.2943 46.9572 0.985738 -26.7229 -2.31001 -11.1852 TIMING: 41846500 CPU: 29295, 0.00922632/step Wall: 29295, 0.00922632/step, 20.8963 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41846500 1903.0045 10570.0397 6896.2517 92.4408 -81736.7273 927.4191 0.0000 0.0000 24250.8066 -37096.7650 308.1824 -61347.5716 -36921.6782 311.5417 207.3313 217.7033 349391.6899 -4.3268 -5.6076 PRESSURE: 41847000 421.399 356.188 -275.291 356.188 -33.4606 -370.819 -275.291 -370.819 -74.6356 GPRESSURE: 41847000 331.7 276.79 -404.53 319.21 99.7447 -335.522 -193.087 -240.473 -94.3143 PRESSAVG: 41847000 -60.081 7.90492 31.2845 7.90492 57.8176 -27.5344 31.2845 -27.5344 -19.6031 GPRESSAVG: 41847000 -61.0212 8.69265 30.9427 8.07206 56.242 -27.7284 32.4147 -27.5669 -17.355 TIMING: 41847000 CPU: 29299.6, 0.00930985/step Wall: 29299.6, 0.00930985/step, 21.0842 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41847000 1917.3046 10445.6685 6842.8632 90.1362 -81536.9833 622.0701 0.0000 0.0000 24388.6126 -37230.3282 309.9337 -61618.9408 -37058.2198 310.2758 104.4343 112.3767 349748.2292 -7.2888 -7.3781 LDB: ============= START OF LOAD BALANCING ============== 29304.9 LDB: ============== END OF LOAD BALANCING =============== 29304.9 LDB: =============== DONE WITH MIGRATION ================ 29304.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29305.2 LDB: Largest compute 1338 load 0.041166 is 12.5% of average load 0.329151 LDB: Average compute 0.011254 is 3.4% of average load 0.329151 LDB: TIME 29305.2 LOAD: AVG 0.329151 MAX 0.352276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29305.2 LOAD: AVG 0.329151 MAX 0.352276 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29305.2 LOAD: AVG 0.329151 MAX 0.346959 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29305.3 LDB: =============== DONE WITH MIGRATION ================ 29305.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41847500 156.767 -9.24931 -206.767 -9.24931 -184.544 84.7169 -206.767 84.7169 -282.569 GPRESSURE: 41847500 -46.6576 -3.93605 -198.229 -17.1419 -88.6674 -23.9394 -200.967 306.218 -142.184 PRESSAVG: 41847500 8.80807 11.1354 -90.5629 11.1354 44.3055 31.0931 -90.5629 31.0931 5.75839 GPRESSAVG: 41847500 10.0113 9.76582 -90.8432 10.7977 43.4122 31.7352 -89.6746 31.7974 5.7799 TIMING: 41847500 CPU: 29304.3, 0.00928594/step Wall: 29304.3, 0.00928594/step, 21.0288 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41847500 1961.6452 10472.3203 6913.2305 98.8177 -81555.4950 592.3236 0.0000 0.0000 24430.2254 -37086.9322 310.4625 -61517.1576 -36910.8571 310.7186 -103.4489 -92.5031 349856.5866 19.6240 19.7345 PRESSURE: 41848000 617.343 -274.799 204.45 -274.799 162.776 177.335 204.45 177.335 -19.7326 GPRESSURE: 41848000 580.826 -363.704 10.0453 -263.095 48.4693 179.807 324.976 154.78 161.147 PRESSAVG: 41848000 9.08235 0.556951 -21.1667 0.556951 -10.6157 -24.6554 -21.1667 -24.6554 29.4574 GPRESSAVG: 41848000 9.43151 0.489056 -20.0992 0.240924 -10.6562 -25.5105 -22.5835 -25.8289 28.999 TIMING: 41848000 CPU: 29308.9, 0.00927429/step Wall: 29308.9, 0.00927429/step, 21.0011 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41848000 1873.5932 10443.3681 6867.4873 93.4498 -81648.5106 802.1922 0.0000 0.0000 24299.5135 -37268.9064 308.8014 -61568.4199 -37087.3823 309.3917 253.4623 263.4808 350028.9751 9.3080 9.2581 PRESSURE: 41848500 508.372 -169.495 7.27026 -169.495 232.23 -117.244 7.27026 -117.244 193.644 GPRESSURE: 41848500 441.447 -150.807 162.658 -190.395 380.485 -42.8117 85.0015 68.9714 167.814 PRESSAVG: 41848500 -6.29907 -34.0237 73.3702 -34.0237 3.30892 -37.4552 73.3702 -37.4552 21.9803 GPRESSAVG: 41848500 -5.46225 -35.8107 72.1209 -32.5103 2.243 -37.4645 75.2015 -36.9561 24.0508 TIMING: 41848500 CPU: 29313.5, 0.00925951/step Wall: 29313.5, 0.00925951/step, 20.9664 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41848500 1911.9837 10371.7227 6820.7065 98.8927 -81458.4944 767.3648 0.0000 0.0000 24485.2850 -37002.5390 311.1622 -61487.8240 -36827.9906 310.7850 311.4156 329.9153 350091.1980 6.3300 6.9438 LDB: ============= START OF LOAD BALANCING ============== 29319.7 LDB: ============== END OF LOAD BALANCING =============== 29319.7 LDB: =============== DONE WITH MIGRATION ================ 29319.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29320.1 LDB: Largest compute 1184 load 0.041174 is 12.5% of average load 0.329891 LDB: Average compute 0.011293 is 3.4% of average load 0.329891 LDB: TIME 29320.1 LOAD: AVG 0.329891 MAX 0.364589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29320.1 LOAD: AVG 0.329891 MAX 0.364589 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29320.1 LOAD: AVG 0.329891 MAX 0.347758 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29320.1 LDB: =============== DONE WITH MIGRATION ================ 29320.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41849000 138.886 -0.248482 -153.56 -0.248482 239.128 -420.342 -153.56 -420.342 -98.3504 GPRESSURE: 41849000 270.763 144.105 -76.6089 -119.387 166.832 -369.85 -117.52 -196.838 -86.6275 PRESSAVG: 41849000 -32.1667 -34.5918 7.41293 -34.5918 -5.66896 -38.8253 7.41293 -38.8253 17.8465 GPRESSAVG: 41849000 -31.2934 -33.3398 7.14699 -33.7837 -6.56984 -39.3851 7.62328 -37.446 17.4728 TIMING: 41849000 CPU: 29318.2, 0.0093767/step Wall: 29318.2, 0.0093767/step, 21.2304 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41849000 1866.0519 10375.2251 6876.6645 93.2593 -81300.6210 533.4984 0.0000 0.0000 24364.3275 -37191.5944 309.6250 -61555.9218 -37014.6767 310.4926 93.2211 116.9889 348228.0676 -6.6630 -6.7968 PRESSURE: 41849500 -92.8414 -5.79627 -391.965 -5.79627 -205.146 -280.522 -391.965 -280.522 -86.0291 GPRESSURE: 41849500 75.4412 71.4985 -230.865 152.363 -204.288 -271.235 -315.962 -117.409 -166.171 PRESSAVG: 41849500 -11.3363 -38.3399 -18.4323 -38.3399 75.5976 -34.0789 -18.4323 -34.0789 0.392171 GPRESSAVG: 41849500 -11.5866 -37.2331 -16.8782 -39.6426 78.2653 -35.0037 -18.8112 -33.3398 2.50704 TIMING: 41849500 CPU: 29322.9, 0.00930521/step Wall: 29322.9, 0.00930521/step, 21.0673 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41849500 1898.2721 10500.4601 6940.2741 79.7496 -81168.1875 302.8667 0.0000 0.0000 24465.6398 -36980.9250 310.9125 -61446.5649 -36800.9191 310.7612 -128.0055 -98.3392 348847.4120 21.5512 23.0619 WRITING COORDINATES TO DCD FILE AT STEP 41850000 WRITING COORDINATES TO RESTART FILE AT STEP 41850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41850000 -407.392 -400.833 -311.307 -400.833 9.58554 -118.403 -311.307 -118.403 -200.869 GPRESSURE: 41850000 -308.506 -388.836 -290.293 -249.665 -1.44735 -164.895 -260.075 -103.506 -176.16 PRESSAVG: 41850000 17.6866 -17.0039 -49.2558 -17.0039 -24.6137 40.6051 -49.2558 40.6051 14.2855 GPRESSAVG: 41850000 16.72 -16.6467 -49.3521 -17.8119 -24.3337 42.623 -49.0882 37.176 15.0086 TIMING: 41850000 CPU: 29327.6, 0.0093468/step Wall: 29327.6, 0.0093468/step, 21.1601 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41850000 1942.1748 10484.2873 6907.3754 88.4873 -81362.8685 586.2758 0.0000 0.0000 24399.7410 -36954.5270 310.0751 -61354.2680 -36774.3290 311.8886 -199.5586 -162.0378 350123.2328 2.4528 2.4650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41850000 PRESSURE: 41850500 -256.186 12.3032 19.7636 12.3032 -112.417 -390.683 19.7636 -390.683 240.812 GPRESSURE: 41850500 -160.909 22.5009 -77.0448 -46.2782 -83.7345 -320.45 135.53 -219.644 189.4 PRESSAVG: 41850500 36.5766 -28.7626 13.9325 -28.7626 -20.4733 40.6527 13.9325 40.6527 11.478 GPRESSAVG: 41850500 36.8251 -28.4693 14.7921 -29.2082 -21.9159 40.5402 13.2346 41.256 10.858 TIMING: 41850500 CPU: 29332.2, 0.00930196/step Wall: 29332.2, 0.00930196/step, 21.0573 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41850500 1853.9922 10446.7727 6848.1798 98.6926 -81161.8166 429.1446 0.0000 0.0000 24367.5704 -37117.4643 309.6663 -61485.0347 -36938.8029 311.4816 -42.5970 -18.4148 349124.9628 9.1938 8.5891 LDB: ============= START OF LOAD BALANCING ============== 29334.7 LDB: ============== END OF LOAD BALANCING =============== 29334.7 LDB: =============== DONE WITH MIGRATION ================ 29334.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29335 LDB: Largest compute 3083 load 0.043672 is 13.2% of average load 0.330502 LDB: Average compute 0.011312 is 3.4% of average load 0.330502 LDB: TIME 29335 LOAD: AVG 0.330502 MAX 0.353517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29335 LOAD: AVG 0.330502 MAX 0.353517 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29335 LOAD: AVG 0.330502 MAX 0.348185 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29335 LDB: =============== DONE WITH MIGRATION ================ 29335 Info: useSync: 1 useProxySync: 0 PRESSURE: 41851000 -291.256 67.7167 -19.1417 67.7167 86.4816 -209.364 -19.1417 -209.364 57.9128 GPRESSURE: 41851000 -232.82 34.6056 113.689 117.711 -33.1679 -148.6 -104.471 -209.224 240.903 PRESSAVG: 41851000 6.71158 -26.2107 -34.9837 -26.2107 49.6258 -24.0402 -34.9837 -24.0402 14.228 GPRESSAVG: 41851000 5.46292 -26.261 -35.8729 -25.1569 49.4986 -23.6875 -37.3888 -27.1392 15.2867 TIMING: 41851000 CPU: 29336.9, 0.0093337/step Wall: 29336.9, 0.0093337/step, 21.1279 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41851000 1907.7614 10455.8270 6825.5966 86.7349 -81335.2182 633.9800 0.0000 0.0000 24527.4731 -36897.8453 311.6983 -61425.3183 -36710.0579 310.7080 -48.9537 -8.3615 349310.4521 23.5218 23.4161 PRESSURE: 41851500 -528.028 -129.945 -243.838 -129.945 545.873 85.7722 -243.838 85.7722 -76.4319 GPRESSURE: 41851500 -461.102 -116.405 -176.741 -123.201 646.464 190.067 -127.676 194.367 -123.884 PRESSAVG: 41851500 -0.0436748 -37.3952 -26.486 -37.3952 53.0654 40.0359 -26.486 40.0359 -10.0992 GPRESSAVG: 41851500 1.27371 -35.489 -25.7273 -40.9187 53.2723 41.0994 -26.6658 39.5269 -9.17821 TIMING: 41851500 CPU: 29341.5, 0.00930745/step Wall: 29341.5, 0.00930745/step, 21.0672 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41851500 1925.4493 10403.1786 6852.0844 92.2242 -81116.9773 410.5196 0.0000 0.0000 24482.3435 -36951.1777 311.1248 -61433.5212 -36773.1469 311.1908 -19.5292 20.4930 350398.8984 14.3075 15.1226 PRESSURE: 41852000 -270.096 -100.432 -36.8703 -100.432 -178.943 -152.339 -36.8703 -152.339 87.6585 GPRESSURE: 41852000 -321.864 17.8368 -80.8527 -190.644 -30.4585 -146.18 -35.9432 -145.463 35.3883 PRESSAVG: 41852000 33.802 9.19723 -12.1904 9.19723 -6.57554 -27.4799 -12.1904 -27.4799 17.6754 GPRESSAVG: 41852000 35.0905 9.35193 -12.057 11.244 -7.42137 -29.2001 -12.0273 -26.3947 16.3879 TIMING: 41852000 CPU: 29346.2, 0.00926742/step Wall: 29346.2, 0.00926742/step, 20.9753 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41852000 1910.4740 10462.7191 6890.3071 80.8131 -81128.6497 427.2100 0.0000 0.0000 24426.5916 -36930.5347 310.4163 -61357.1263 -36762.6196 311.0645 -120.4604 -105.6447 349111.4427 14.9673 14.6857 LDB: ============= START OF LOAD BALANCING ============== 29349.5 LDB: ============== END OF LOAD BALANCING =============== 29349.5 LDB: =============== DONE WITH MIGRATION ================ 29349.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29349.9 LDB: Largest compute 216 load 0.041978 is 12.8% of average load 0.328918 LDB: Average compute 0.011252 is 3.4% of average load 0.328918 LDB: TIME 29349.9 LOAD: AVG 0.328918 MAX 0.350401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29349.9 LOAD: AVG 0.328918 MAX 0.350401 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29349.9 LOAD: AVG 0.328918 MAX 0.346172 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29349.9 LDB: =============== DONE WITH MIGRATION ================ 29349.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41852500 -261.872 448.678 -430.868 448.678 -466.176 8.24974 -430.868 8.24974 162.522 GPRESSURE: 41852500 -179.184 402.447 -344.92 505.64 -374.011 100.075 -291.832 -32.7053 106.064 PRESSAVG: 41852500 -12.3005 18.2556 42.2942 18.2556 -26.0441 1.46247 42.2942 1.46247 -25.9028 GPRESSAVG: 41852500 -11.6204 18.8902 41.7423 19.0892 -27.4548 3.79567 44.0732 0.129046 -25.0216 TIMING: 41852500 CPU: 29350.8, 0.00928535/step Wall: 29350.8, 0.00928535/step, 21.0146 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41852500 1918.7708 10529.2354 6881.9417 88.6383 -81182.3523 427.1754 0.0000 0.0000 24511.2706 -36825.3203 311.4924 -61336.5909 -36652.6416 311.4134 -188.5087 -149.0436 350683.4119 -21.4158 -21.3656 PRESSURE: 41853000 -240.881 -28.9206 339.751 -28.9206 133.634 -72.1837 339.751 -72.1837 -617.758 GPRESSURE: 41853000 -136.137 -79.3689 403.161 -174.214 43.9883 78.1955 242.386 47.7208 -551.177 PRESSAVG: 41853000 -26.3935 35.673 -37.3033 35.673 19.7718 -50.2416 -37.3033 -50.2416 -11.7491 GPRESSAVG: 41853000 -28.012 37.1639 -39.0236 35.2769 20.7853 -49.563 -37.5024 -50.4294 -12.2912 TIMING: 41853000 CPU: 29355.4, 0.00927047/step Wall: 29355.4, 0.00927047/step, 20.9796 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41853000 1937.3634 10480.3273 6930.5563 86.1536 -81247.0694 523.4765 0.0000 0.0000 24466.5038 -36822.6884 310.9235 -61289.1922 -36643.3135 311.9354 -241.6681 -214.4419 350581.7566 -6.1236 -6.5060 PRESSURE: 41853500 401.514 -207.162 176.012 -207.162 -421.956 52.4036 176.012 52.4036 -184.125 GPRESSURE: 41853500 484.487 -302.343 129.163 -332.146 -379.78 -146.914 -130.748 37.4657 -216.929 PRESSAVG: 41853500 -55.4775 -1.1446 -20.8967 -1.1446 114.09 -49.5125 -20.8967 -49.5125 21.5822 GPRESSAVG: 41853500 -55.8502 -1.46171 -22.9613 -1.10187 116.3 -47.7277 -19.9066 -49.8247 20.9857 TIMING: 41853500 CPU: 29360.1, 0.00930475/step Wall: 29360.1, 0.00930475/step, 21.0559 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41853500 1878.0420 10420.4392 6919.5761 76.6981 -81243.4673 313.5096 0.0000 0.0000 24336.9882 -37298.2141 309.2776 -61635.2023 -37135.4955 310.7937 -68.1886 -37.4076 348940.1847 26.7316 27.1452 LDB: ============= START OF LOAD BALANCING ============== 29364.4 LDB: ============== END OF LOAD BALANCING =============== 29364.4 LDB: =============== DONE WITH MIGRATION ================ 29364.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29364.8 LDB: Largest compute 3083 load 0.041875 is 12.7% of average load 0.330507 LDB: Average compute 0.011271 is 3.4% of average load 0.330507 LDB: TIME 29364.8 LOAD: AVG 0.330507 MAX 0.365123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29364.8 LOAD: AVG 0.330507 MAX 0.365123 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29364.8 LOAD: AVG 0.330507 MAX 0.348395 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29364.8 LDB: =============== DONE WITH MIGRATION ================ 29364.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41854000 -736.392 27.4881 -62.1308 27.4881 -318.771 -3.0435 -62.1308 -3.0435 -425.999 GPRESSURE: 41854000 -568.82 -166.577 -125.749 -2.18385 -474.66 214.212 130.283 -46.0165 -404.762 PRESSAVG: 41854000 -32.1921 -4.02365 -7.73493 -4.02365 12.2851 -29.876 -7.73493 -29.876 -5.40761 GPRESSAVG: 41854000 -30.916 -6.62072 -7.74534 -3.16715 11.6619 -28.0512 -8.30303 -32.2335 -5.11761 TIMING: 41854000 CPU: 29364.8, 0.00941533/step Wall: 29364.8, 0.00941533/step, 21.3048 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41854000 1868.7737 10463.6274 6849.2364 88.3146 -81264.8430 328.5748 0.0000 0.0000 24371.2572 -37295.0590 309.7131 -61666.3161 -37106.9368 308.6878 -493.7207 -482.7475 349198.5861 -8.4382 -8.1239 PRESSURE: 41854500 -576.196 -8.71605 -35.3475 -8.71605 -736.159 -331.334 -35.3475 -331.334 26.9653 GPRESSURE: 41854500 -497.07 -88.7344 19.2468 -4.54182 -506.955 -254.561 22.197 -161.963 -202.207 PRESSAVG: 41854500 -29.5503 -12.9612 -48.5488 -12.9612 -0.277372 -19.4341 -48.5488 -19.4341 -1.49043 GPRESSAVG: 41854500 -30.1819 -12.5722 -48.6581 -14.8921 0.768712 -17.5993 -49.1839 -19.2512 -2.21428 TIMING: 41854500 CPU: 29369.5, 0.00931843/step Wall: 29369.5, 0.00931843/step, 21.0842 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41854500 1967.5371 10236.4152 6887.9512 83.3228 -81357.2366 651.2225 0.0000 0.0000 24243.8003 -37286.9875 308.0934 -61530.7879 -37107.8828 309.6298 -428.4635 -402.0771 349711.4705 -10.4394 -10.5425 WRITING COORDINATES TO DCD FILE AT STEP 41855000 WRITING COORDINATES TO RESTART FILE AT STEP 41855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41855000 -36.7687 -88.1411 63.1306 -88.1411 -215.471 -156.964 63.1306 -156.964 596.689 GPRESSURE: 41855000 -17.6527 137.034 92.8389 62.2475 -181.388 -11.6184 -28.3941 -77.0761 566.198 PRESSAVG: 41855000 9.7701 49.3979 -6.35888 49.3979 46.6028 38.2827 -6.35888 38.2827 -15.277 GPRESSAVG: 41855000 11.5673 48.5577 -7.4062 50.5215 46.9129 35.1621 -5.91616 35.9994 -14.931 TIMING: 41855000 CPU: 29374.1, 0.00936147/step Wall: 29374.1, 0.00936147/step, 21.1803 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41855000 1891.8177 10463.9982 6866.5243 90.4837 -81375.0640 488.5183 0.0000 0.0000 24318.0088 -37255.7131 309.0364 -61573.7219 -37074.4239 309.5284 114.8164 122.3859 349028.7589 13.6986 14.5164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41855000 LDB: ============= START OF LOAD BALANCING ============== 29379.4 LDB: ============== END OF LOAD BALANCING =============== 29379.4 LDB: =============== DONE WITH MIGRATION ================ 29379.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29379.7 LDB: Largest compute 656 load 0.040893 is 12.4% of average load 0.329938 LDB: Average compute 0.011275 is 3.4% of average load 0.329938 LDB: TIME 29379.7 LOAD: AVG 0.329938 MAX 0.355077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29379.7 LOAD: AVG 0.329938 MAX 0.355077 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29379.7 LOAD: AVG 0.329938 MAX 0.347784 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29379.8 LDB: =============== DONE WITH MIGRATION ================ 29379.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41855500 48.67 31.5148 85.4583 31.5148 -176.144 -0.965538 85.4583 -0.965538 246.79 GPRESSURE: 41855500 36.5906 200.902 200.957 -109.185 -102.001 -176.932 -12.3809 76.5044 241.402 PRESSAVG: 41855500 43.125 -22.9141 23.8801 -22.9141 -29.2994 15.0646 23.8801 15.0646 -0.440655 GPRESSAVG: 41855500 43.2491 -24.0651 24.2726 -22.3255 -27.9608 16.865 22.7702 16.4434 0.32843 TIMING: 41855500 CPU: 29378.8, 0.00928986/step Wall: 29378.8, 0.00928986/step, 21.017 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41855500 1979.8687 10551.4108 6838.9132 87.3237 -81595.2364 624.7647 0.0000 0.0000 24551.5045 -36961.4508 312.0037 -61512.9553 -36792.9969 310.1905 39.7720 58.6636 349167.6415 4.4616 5.2056 PRESSURE: 41856000 -140.738 -75.0619 -20.5704 -75.0619 -96.2871 -275.766 -20.5704 -275.766 671.292 GPRESSURE: 41856000 -23.3068 -67.7687 -17.8479 53.5568 -101.605 -244.268 -133.988 -304.657 627.703 PRESSAVG: 41856000 -47.3951 -48.0875 23.983 -48.0875 59.5997 -38.5779 23.983 -38.5779 1.44367 GPRESSAVG: 41856000 -48.4593 -49.7679 23.0502 -48.6158 57.9772 -38.9576 24.7563 -39.649 4.66397 TIMING: 41856000 CPU: 29383.4, 0.00926922/step Wall: 29383.4, 0.00926922/step, 20.969 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41856000 1848.3073 10475.4521 6913.3636 94.1336 -81693.1513 645.7110 0.0000 0.0000 24416.1954 -37299.9883 310.2842 -61716.1837 -37111.0929 310.7975 144.7557 167.5972 348171.8658 4.5494 4.7273 PRESSURE: 41856500 175.01 93.8352 352.123 93.8352 334.781 -144.34 352.123 -144.34 862.886 GPRESSURE: 41856500 216.077 131.676 252.151 53.7635 419.804 -233.569 307.366 -124.893 859.501 PRESSAVG: 41856500 -46.2804 -4.27 -8.15435 -4.27 48.6729 -47.2222 -8.15435 -47.2222 10.5737 GPRESSAVG: 41856500 -43.5301 -3.35277 -6.84536 -4.27087 48.9892 -47.0655 -7.96311 -46.6525 10.4635 TIMING: 41856500 CPU: 29388.1, 0.00929772/step Wall: 29388.1, 0.00929772/step, 21.0322 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41856500 1894.0856 10337.0335 6897.4384 93.8831 -81502.7745 571.8691 0.0000 0.0000 24490.7374 -37217.7274 311.2315 -61708.4649 -37041.5648 310.4429 457.5587 498.4606 347435.5697 4.3221 5.3076 LDB: ============= START OF LOAD BALANCING ============== 29394.3 LDB: ============== END OF LOAD BALANCING =============== 29394.3 LDB: =============== DONE WITH MIGRATION ================ 29394.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29394.6 LDB: Largest compute 898 load 0.043465 is 13.2% of average load 0.328363 LDB: Average compute 0.011258 is 3.4% of average load 0.328363 LDB: TIME 29394.6 LOAD: AVG 0.328363 MAX 0.35315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29394.6 LOAD: AVG 0.328363 MAX 0.35315 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29394.6 LOAD: AVG 0.328363 MAX 0.346196 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29394.6 LDB: =============== DONE WITH MIGRATION ================ 29394.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41857000 131.835 22.1557 9.63989 22.1557 89.7843 137.186 9.63989 137.186 -115.941 GPRESSURE: 41857000 110.439 -119.953 19.0344 -54.3888 65.5931 204.351 -81.3351 131.4 -30.0605 PRESSAVG: 41857000 -30.199 10.0776 -18.4664 10.0776 28.5576 -71.856 -18.4664 -71.856 -36.4973 GPRESSAVG: 41857000 -29.4303 8.72551 -18.0592 12.4616 29.3655 -71.6097 -16.2524 -70.8801 -37.2256 TIMING: 41857000 CPU: 29392.7, 0.00934562/step Wall: 29392.7, 0.00934562/step, 21.1393 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41857000 1903.8342 10406.5615 6877.1765 102.7749 -81408.8655 611.9475 0.0000 0.0000 24490.6802 -37015.8907 311.2308 -61506.5709 -36828.4934 310.4743 35.2260 48.6571 349803.0253 -12.7129 -12.4301 PRESSURE: 41857500 306.243 70.3151 -14.0725 70.3151 355.929 195.526 -14.0725 195.526 -546.094 GPRESSURE: 41857500 276.004 -50.5997 0.547458 49.1421 313.588 345.042 -100.844 -33.5167 -435.057 PRESSAVG: 41857500 -19.1011 10.7447 -10.47 10.7447 8.39884 -33.5089 -10.47 -33.5089 -2.33182 GPRESSAVG: 41857500 -22.7201 10.2519 -11.903 9.18537 7.89616 -32.7647 -10.8696 -32.0094 -0.453241 TIMING: 41857500 CPU: 29397.4, 0.00925156/step Wall: 29397.4, 0.00925156/step, 20.9252 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41857500 1873.3720 10428.3824 6786.0910 83.8433 -81176.4473 441.1781 0.0000 0.0000 24624.6809 -36938.8996 312.9336 -61563.5805 -36758.1487 311.5043 38.6926 51.5115 349603.8248 -4.3447 -5.0924 PRESSURE: 41858000 -217.405 95.2396 -242.319 95.2396 216.321 -42.8427 -242.319 -42.8427 166.557 GPRESSURE: 41858000 -60.0493 137.777 -321.862 133.964 78.896 -17.743 -181.75 -59.0626 249.595 PRESSAVG: 41858000 -96.2241 -31.9901 -14.9441 -31.9901 73.2614 -37.7994 -14.9441 -37.7994 -28.6552 GPRESSAVG: 41858000 -97.2042 -31.678 -15.0588 -29.6318 73.3725 -39.5865 -14.0335 -38.9019 -27.3247 TIMING: 41858000 CPU: 29402, 0.00927547/step Wall: 29402, 0.00927547/step, 20.978 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41858000 1908.4398 10329.9588 6819.0650 81.7817 -81430.9033 574.0811 0.0000 0.0000 24568.6936 -37148.8832 312.2222 -61717.5768 -36967.3440 311.0119 55.1575 89.4807 348342.4983 -17.2059 -17.0521 PRESSURE: 41858500 -182.296 -33.3282 -356.675 -33.3282 185.196 -57.1839 -356.675 -57.1839 -68.7559 GPRESSURE: 41858500 -99.3091 -93.747 -327.736 -115.463 263.08 -19.211 -273.839 40.2119 -140.668 PRESSAVG: 41858500 47.0214 -51.9859 -63.7294 -51.9859 -6.39805 18.3595 -63.7294 18.3595 22.7165 GPRESSAVG: 41858500 48.3964 -49.5739 -64.6459 -55.0053 -7.85693 18.5037 -63.1982 19.6575 22.7399 TIMING: 41858500 CPU: 29406.7, 0.00930572/step Wall: 29406.7, 0.00930572/step, 21.0451 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41858500 1910.4119 10533.8892 6884.5891 95.0976 -81624.7788 770.5065 0.0000 0.0000 24192.7600 -37237.5245 307.4447 -61430.2845 -37061.1105 310.3937 -21.9520 7.7007 350081.9204 21.1133 21.0931 LDB: ============= START OF LOAD BALANCING ============== 29409.1 LDB: ============== END OF LOAD BALANCING =============== 29409.1 LDB: =============== DONE WITH MIGRATION ================ 29409.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29409.5 LDB: Largest compute 1184 load 0.041001 is 12.4% of average load 0.329637 LDB: Average compute 0.011232 is 3.4% of average load 0.329637 LDB: TIME 29409.5 LOAD: AVG 0.329637 MAX 0.356349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29409.5 LOAD: AVG 0.329637 MAX 0.356349 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29409.5 LOAD: AVG 0.329637 MAX 0.347229 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29409.5 LDB: =============== DONE WITH MIGRATION ================ 29409.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41859000 -422.027 -49.1396 -134.007 -49.1396 -164.757 -68.6882 -134.007 -68.6882 192.267 GPRESSURE: 41859000 -415.455 -97.3476 -52.819 -74.1846 -196.736 -114.783 -89.8233 87.7583 261.058 PRESSAVG: 41859000 -55.8977 20.9157 39.9452 20.9157 59.7287 -8.38985 39.9452 -8.38985 -60.2968 GPRESSAVG: 41859000 -56.5506 22.6815 41.4774 21.1178 61.5916 -9.13298 38.102 -7.1148 -59.4074 TIMING: 41859000 CPU: 29411.3, 0.00933772/step Wall: 29411.3, 0.00933772/step, 21.1162 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41859000 1946.5706 10427.5825 6872.8583 86.8998 -81422.2850 611.3212 0.0000 0.0000 24389.6504 -37087.4021 309.9469 -61477.0525 -36914.4397 310.3242 -131.5058 -117.0443 350061.5016 -18.8219 -18.1221 PRESSURE: 41859500 -294.139 -58.8343 162.297 -58.8343 317.683 -188.959 162.297 -188.959 -1.74625 GPRESSURE: 41859500 -252.565 -9.77242 179.694 -99.7173 197.236 -296.102 198.425 -162.04 147.755 PRESSAVG: 41859500 0.183057 53.826 -15.8185 53.826 -9.29457 -24.0736 -15.8185 -24.0736 -9.11869 GPRESSAVG: 41859500 0.619017 52.5311 -15.7909 54.1022 -7.87148 -24.5881 -15.0041 -21.6035 -10.1251 TIMING: 41859500 CPU: 29416, 0.00933871/step Wall: 29416, 0.0093387/step, 21.1171 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41859500 1918.5247 10260.3591 6897.5219 91.8859 -81402.8776 535.7355 0.0000 0.0000 24492.9753 -37205.8752 311.2599 -61698.8505 -37021.7544 309.5970 7.2658 30.8086 349739.1579 -6.0767 -5.7925 PRESSURE: 41860000 -431.266 30.7224 -265.24 30.7224 -5.68095 35.4663 -265.24 35.4663 -110.617 GPRESSURE: 41860000 -490.706 -81.4672 -233.349 41.8751 -31.8102 39.5881 -89.2907 27.0596 0.236779 PRESSAVG: 41860000 -15.8497 13.0408 -51.7748 13.0408 -2.85933 7.26901 -51.7748 7.26901 -3.97039 GPRESSAVG: 41860000 -15.8667 12.6043 -52.5251 14.2025 -3.32694 8.06086 -52.7098 5.58777 -2.19721 TIMING: 41860000 CPU: 29420.7, 0.00935549/step Wall: 29420.7, 0.00935549/step, 21.1538 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41860000 1888.5100 10228.5237 6870.7452 91.8048 -81385.9206 675.8578 0.0000 0.0000 24268.0927 -37362.3864 308.4021 -61630.4791 -37185.6996 309.1871 -182.5213 -174.0931 350614.0122 -7.5598 -7.1303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41860000 WRITING COORDINATES TO DCD FILE AT STEP 41860000 WRITING COORDINATES TO RESTART FILE AT STEP 41860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 29424.1 LDB: ============== END OF LOAD BALANCING =============== 29424.1 LDB: =============== DONE WITH MIGRATION ================ 29424.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29424.5 LDB: Largest compute 1338 load 0.042140 is 12.8% of average load 0.329219 LDB: Average compute 0.011269 is 3.4% of average load 0.329219 LDB: TIME 29424.5 LOAD: AVG 0.329219 MAX 0.357486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29424.5 LOAD: AVG 0.329219 MAX 0.357486 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29424.5 LOAD: AVG 0.329219 MAX 0.346828 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29424.5 LDB: =============== DONE WITH MIGRATION ================ 29424.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41860500 -335.802 -143.124 -135.751 -143.124 187.706 108.836 -135.751 108.836 -189.62 GPRESSURE: 41860500 -189.877 -240.177 -123.226 -62.8932 69.5245 68.6012 -121.955 241.369 -174.396 PRESSAVG: 41860500 -39.1041 -3.48191 -40.1214 -3.48191 93.155 4.94629 -40.1214 4.94629 13.8333 GPRESSAVG: 41860500 -38.4898 -3.86306 -40.2303 -2.65398 90.8788 5.68657 -41.1066 4.87997 13.8107 TIMING: 41860500 CPU: 29425.4, 0.00944281/step Wall: 29425.4, 0.00944281/step, 21.3499 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41860500 1872.3388 10384.4495 6829.0641 83.0722 -81235.2240 395.5833 0.0000 0.0000 24455.2150 -37215.5011 310.7801 -61670.7162 -37036.4398 309.6008 -112.5720 -98.2496 349352.8323 22.6281 22.0666 PRESSURE: 41861000 -298.125 -52.961 -356.229 -52.961 -325.322 -132.861 -356.229 -132.861 359.472 GPRESSURE: 41861000 -199.714 -44.6957 -187.969 -44.2534 -381.801 -234.718 -174.24 -203.836 358.348 PRESSAVG: 41861000 13.2059 -9.59665 -90.5218 -9.59665 23.7303 -26.5578 -90.5218 -26.5578 -7.50159 GPRESSAVG: 41861000 13.2105 -10.2075 -89.8359 -11.3973 23.9225 -25.1541 -90.0293 -28.3727 -8.40149 TIMING: 41861000 CPU: 29430, 0.00930832/step Wall: 29430, 0.00930832/step, 21.0446 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41861000 1919.1740 10427.4454 6763.9607 89.9676 -81184.2697 359.7402 0.0000 0.0000 24257.3476 -37366.6343 308.2655 -61623.9819 -37202.3824 309.7332 -87.9916 -74.3889 350741.4773 9.8115 9.5772 PRESSURE: 41861500 -118.779 -150.026 60.0523 -150.026 518.107 279.254 60.0523 279.254 82.533 GPRESSURE: 41861500 -125.648 -148.358 -17.3118 -166.397 502.249 235.108 -6.94346 401.854 138.625 PRESSAVG: 41861500 -31.7229 -31.4439 34.0998 -31.4439 29.6941 39.621 34.0998 39.621 17.5916 GPRESSAVG: 41861500 -33.7135 -30.9752 32.9146 -30.508 29.0896 39.3443 35.4538 38.3092 18.4629 TIMING: 41861500 CPU: 29434.7, 0.00936032/step Wall: 29434.7, 0.00936032/step, 21.1608 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41861500 1861.9216 10542.8433 6907.6752 83.0282 -81667.7346 635.4488 0.0000 0.0000 24456.4285 -37180.3889 310.7955 -61636.8174 -37004.6028 309.6409 160.6205 171.7418 348335.8024 5.1876 4.6130 LDB: ============= START OF LOAD BALANCING ============== 29439.1 LDB: ============== END OF LOAD BALANCING =============== 29439.1 LDB: =============== DONE WITH MIGRATION ================ 29439.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29439.4 LDB: Largest compute 1272 load 0.041286 is 12.5% of average load 0.329865 LDB: Average compute 0.011270 is 3.4% of average load 0.329865 LDB: TIME 29439.4 LOAD: AVG 0.329865 MAX 0.354649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29439.4 LOAD: AVG 0.329865 MAX 0.354649 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29439.4 LOAD: AVG 0.329865 MAX 0.347404 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29439.4 LDB: =============== DONE WITH MIGRATION ================ 29439.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41862000 -60.0654 -321.519 248.727 -321.519 383.495 -21.7649 248.727 -21.7649 612.083 GPRESSURE: 41862000 -75.6787 -251.63 208.556 -359.565 533.589 -106.237 303.37 -75.5952 578.842 PRESSAVG: 41862000 -37.0709 -26.3962 31.1746 -26.3962 94.456 -2.33532 31.1746 -2.33532 4.45507 GPRESSAVG: 41862000 -36.0153 -26.1247 32.286 -28.1102 94.9113 -3.29277 31.1467 -2.07211 2.55784 TIMING: 41862000 CPU: 29439.4, 0.00937069/step Wall: 29439.4, 0.00937069/step, 21.183 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41862000 1920.1599 10456.0679 6876.1690 81.0044 -81531.8490 692.6664 0.0000 0.0000 24064.0808 -37441.7005 305.8095 -61505.7814 -37268.3333 309.2280 311.8375 345.5839 348475.8964 20.6134 20.4846 PRESSURE: 41862500 -164.13 -205.759 50.4748 -205.759 407.639 331.364 50.4748 331.364 -31.2458 GPRESSURE: 41862500 -74.9715 -206.724 62.1539 -129.468 385.889 338.459 199.603 221.89 -26.4546 PRESSAVG: 41862500 -18.9771 -14.0382 41.8701 -14.0382 0.138911 -7.8132 41.8701 -7.8132 7.1234 GPRESSAVG: 41862500 -19.389 -14.227 42.5673 -14.7706 -0.0654022 -5.99122 40.4223 -9.29581 7.53281 TIMING: 41862500 CPU: 29444.1, 0.0093146/step Wall: 29444.1, 0.0093146/step, 21.0549 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41862500 1871.1315 10365.4488 6849.6556 86.1170 -81313.3888 592.2625 0.0000 0.0000 24294.2733 -37254.5001 308.7348 -61548.7735 -37077.8843 308.9911 70.7544 94.8211 349649.3392 -3.9049 -3.9739 PRESSURE: 41863000 -406.453 186.34 107.702 186.34 -109.626 98.9528 107.702 98.9528 16.5514 GPRESSURE: 41863000 -380.66 142.929 168.819 30.6409 -111.021 189.885 149.409 20.3373 24.155 PRESSAVG: 41863000 -33.2274 43.8425 4.74734 43.8425 -19.8611 -4.0769 4.74734 -4.0769 20.5556 GPRESSAVG: 41863000 -31.3855 45.0889 2.82533 43.8235 -19.6386 -4.27105 7.2457 -3.89417 18.6158 TIMING: 41863000 CPU: 29448.7, 0.00931249/step Wall: 29448.7, 0.00931249/step, 21.0488 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41863000 2003.9988 10491.6676 6853.4294 105.0236 -81341.4124 520.8659 0.0000 0.0000 24490.8326 -36875.5946 311.2327 -61366.4271 -36701.1446 309.9721 -166.5091 -155.8418 350643.4648 -10.8443 -10.8027 LDB: ============= START OF LOAD BALANCING ============== 29454 LDB: ============== END OF LOAD BALANCING =============== 29454 LDB: =============== DONE WITH MIGRATION ================ 29454 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29454.4 LDB: Largest compute 3083 load 0.040717 is 12.3% of average load 0.330873 LDB: Average compute 0.011271 is 3.4% of average load 0.330873 LDB: TIME 29454.4 LOAD: AVG 0.330873 MAX 0.359995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29454.4 LOAD: AVG 0.330873 MAX 0.359995 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29454.4 LOAD: AVG 0.330873 MAX 0.34636 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29454.4 LDB: =============== DONE WITH MIGRATION ================ 29454.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41863500 -493.88 77.5005 -162.699 77.5005 -70.4799 142.813 -162.699 142.813 -498.023 GPRESSURE: 41863500 -538.519 63.5863 -91.7342 93.1216 86.5343 221.416 47.124 21.0156 -507.914 PRESSAVG: 41863500 -40.5026 10.7186 5.35164 10.7186 -3.51207 20.6529 5.35164 20.6529 18.0892 GPRESSAVG: 41863500 -39.4308 9.82721 7.26242 11.3355 -2.27423 22.7249 5.36647 19.8493 18.1654 TIMING: 41863500 CPU: 29453.4, 0.00933157/step Wall: 29453.4, 0.00933157/step, 21.0906 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41863500 1894.9152 10410.0797 6888.8466 71.0569 -81142.9102 454.4433 0.0000 0.0000 24743.5461 -36680.0226 314.4442 -61423.5687 -36491.4883 312.5023 -354.1276 -319.9665 350779.8905 -8.6418 -7.8465 PRESSURE: 41864000 214.686 -108.042 -130.177 -108.042 636.475 -37.9694 -130.177 -37.9694 324.834 GPRESSURE: 41864000 237.939 51.1949 -157.58 -126.783 761.283 -18.5179 -213.402 -38.9911 254.457 PRESSAVG: 41864000 -22.1771 27.7407 41.3774 27.7407 11.6135 26.9574 41.3774 26.9574 -25.8824 GPRESSAVG: 41864000 -20.2797 28.3164 41.502 27.6937 12.0538 25.7668 41.1221 28.8159 -23.9039 TIMING: 41864000 CPU: 29458, 0.00928401/step Wall: 29458, 0.00928401/step, 20.9819 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41864000 1877.7670 10402.3326 6861.3308 90.5879 -81076.4857 496.4641 0.0000 0.0000 24485.9219 -36862.0814 311.1703 -61348.0034 -36686.7193 311.7375 391.9986 417.8929 351071.1823 -12.1487 -10.7099 PRESSURE: 41864500 -274.81 -126.301 11.0026 -126.301 164.68 71.6085 11.0026 71.6085 277.894 GPRESSURE: 41864500 -189.522 -141.335 -33.6186 -155.016 329.21 75.3162 49.4263 -5.63639 166.903 PRESSAVG: 41864500 -24.4013 44.4542 -38.9467 44.4542 89.1435 -33.6311 -38.9467 -33.6311 30.3882 GPRESSAVG: 41864500 -24.4488 45.7807 -41.2393 43.7109 90.0842 -32.628 -36.9538 -35.6713 30.1393 TIMING: 41864500 CPU: 29462.7, 0.00927963/step Wall: 29462.7, 0.00927963/step, 20.9707 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41864500 1932.7506 10437.7711 6908.0476 91.7309 -81473.0943 675.1970 0.0000 0.0000 24395.9596 -37031.6374 310.0270 -61427.5970 -36855.8719 312.1034 55.9213 102.1971 349285.3566 31.7101 31.9249 LDB: ============= START OF LOAD BALANCING ============== 29468.8 LDB: ============== END OF LOAD BALANCING =============== 29468.8 LDB: =============== DONE WITH MIGRATION ================ 29468.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29469.2 LDB: Largest compute 1272 load 0.043566 is 13.2% of average load 0.330383 LDB: Average compute 0.011243 is 3.4% of average load 0.330383 LDB: TIME 29469.2 LOAD: AVG 0.330383 MAX 0.355127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29469.2 LOAD: AVG 0.330383 MAX 0.355127 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29469.2 LOAD: AVG 0.330383 MAX 0.348207 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29469.2 LDB: =============== DONE WITH MIGRATION ================ 29469.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41865000 WRITING COORDINATES TO RESTART FILE AT STEP 41865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41865000 -192.756 -65.1783 273.887 -65.1783 23.9813 22.373 273.887 22.373 -54.4214 GPRESSURE: 41865000 -300.855 -44.3024 159.881 -214.469 134.097 -10.6986 199.602 -9.13179 -2.93382 PRESSAVG: 41865000 -9.66028 -16.4437 30.0856 -16.4437 -21.5677 -71.5812 30.0856 -71.5812 7.16252 GPRESSAVG: 41865000 -11.2389 -15.5742 31.6161 -16.3169 -21.048 -71.3391 29.1931 -71.1726 5.8426 TIMING: 41865000 CPU: 29467.3, 0.00931179/step Wall: 29467.3, 0.00931179/step, 21.0421 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41865000 1893.4489 10396.6060 6939.0257 97.0733 -81662.5134 750.3909 0.0000 0.0000 24482.7547 -37103.2138 311.1300 -61585.9686 -36922.7881 310.7171 -74.3986 -56.5637 351006.2161 -8.0218 -8.8148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41865000 PRESSURE: 41865500 517.826 -20.1969 -58.4601 -20.1969 66.6493 -33.0091 -58.4601 -33.0091 311.122 GPRESSURE: 41865500 606.364 179.802 -166.597 -45.8949 -14.7264 -78.8313 -66.608 110.41 360.384 PRESSAVG: 41865500 -51.7296 99.6795 25.7979 99.6795 37.9324 -11.9064 25.7979 -11.9064 19.9617 GPRESSAVG: 41865500 -51.3307 98.8139 26.0042 101.792 37.2403 -15.4893 25.8423 -10.7954 21.4243 TIMING: 41865500 CPU: 29472, 0.00926112/step Wall: 29472, 0.00926112/step, 20.9263 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41865500 1896.3768 10411.2586 6901.9596 100.4032 -81659.0283 849.8743 0.0000 0.0000 24429.0982 -37070.0577 310.4482 -61499.1559 -36896.5927 310.5619 298.5324 317.3404 349408.0625 2.0548 2.4446 PRESSURE: 41866000 301.508 -43.4564 -260.872 -43.4564 -74.983 69.1751 -260.872 69.1751 205.124 GPRESSURE: 41866000 208.494 57.3682 -152.912 47.7271 -2.5508 79.8489 -31.0412 -16.1417 256.023 PRESSAVG: 41866000 -42.2397 39.7346 48.3811 39.7346 -4.45578 -37.2068 48.3811 -37.2068 4.79579 GPRESSAVG: 41866000 -41.9682 42.2898 47.0233 39.6696 -3.54679 -37.3926 46.8485 -37.1321 3.59131 TIMING: 41866000 CPU: 29476.6, 0.00927109/step Wall: 29476.6, 0.00927109/step, 20.9475 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41866000 1883.6827 10511.4674 6859.6145 90.0808 -81416.7223 668.0303 0.0000 0.0000 24427.3474 -36976.4992 310.4259 -61403.8466 -36797.4738 310.5371 143.8830 153.9886 350179.6550 -13.9666 -13.9746 PRESSURE: 41866500 -155.286 158.375 98.5478 158.375 383.421 -42.7684 98.5478 -42.7684 502.114 GPRESSURE: 41866500 72.2557 22.4096 150.837 186.037 401.017 -12.1741 33.54 -136.043 309.496 PRESSAVG: 41866500 5.67674 31.8785 45.1989 31.8785 -31.4759 -35.1308 45.1989 -35.1308 9.40474 GPRESSAVG: 41866500 5.86167 29.8496 46.14 32.6716 -32.3942 -32.1418 47.979 -35.1267 8.62308 TIMING: 41866500 CPU: 29481.3, 0.00933938/step Wall: 29481.3, 0.00933938/step, 21.1005 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41866500 1874.0932 10368.3993 6921.2579 89.4257 -81607.3028 801.4256 0.0000 0.0000 24447.2509 -37105.4502 310.6788 -61552.7011 -36929.4280 311.3145 243.4161 260.9232 350589.3328 -5.4648 -5.9698 LDB: ============= START OF LOAD BALANCING ============== 29483.7 LDB: ============== END OF LOAD BALANCING =============== 29483.7 LDB: =============== DONE WITH MIGRATION ================ 29483.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29484.1 LDB: Largest compute 1404 load 0.041806 is 12.7% of average load 0.328516 LDB: Average compute 0.011230 is 3.4% of average load 0.328516 LDB: TIME 29484.1 LOAD: AVG 0.328516 MAX 0.352986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29484.1 LOAD: AVG 0.328516 MAX 0.352986 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29484.1 LOAD: AVG 0.328516 MAX 0.34514 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29484.1 LDB: =============== DONE WITH MIGRATION ================ 29484.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41867000 247.112 -21.4019 208.491 -21.4019 246.807 -21.7369 208.491 -21.7369 -9.83073 GPRESSURE: 41867000 352.287 79.1127 207.081 17.807 229.315 37.1668 219.197 -226.671 -37.4178 PRESSAVG: 41867000 3.12895 15.1069 62.4606 15.1069 5.32912 -5.18759 62.4606 -5.18759 12.9302 GPRESSAVG: 41867000 3.21946 16.7598 64.4014 15.8501 5.35064 -5.54042 58.0316 -5.63336 13.3504 TIMING: 41867000 CPU: 29485.9, 0.00927596/step Wall: 29485.9, 0.00927596/step, 20.9559 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41867000 1846.8652 10487.0287 6875.3108 95.5372 -81649.0560 776.5225 0.0000 0.0000 24579.1790 -36988.6126 312.3554 -61567.7916 -36813.3208 310.5639 161.3628 181.3947 350767.7571 7.1294 7.3068 PRESSURE: 41867500 415.053 205.686 276.472 205.686 69.9907 -10.8964 276.472 -10.8964 35.8478 GPRESSURE: 41867500 448.887 68.8772 297.072 71.7255 84.4025 -78.4623 314.578 78.885 95.9089 PRESSAVG: 41867500 -10.1074 36.8296 11.3005 36.8296 42.115 -38.3255 11.3005 -38.3255 -20.063 GPRESSAVG: 41867500 -9.18975 35.5034 13.1466 34.0275 42.5756 -40.7063 12.3066 -38.7145 -20.1654 TIMING: 41867500 CPU: 29490.6, 0.00930705/step Wall: 29490.6, 0.00930705/step, 21.0249 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41867500 1973.9391 10406.8874 6889.7914 109.3926 -81413.3258 625.8044 0.0000 0.0000 24370.6397 -37036.8712 309.7053 -61407.5109 -36867.4680 310.5410 173.6304 209.7327 349774.2854 3.9815 4.4068 PRESSURE: 41868000 797.453 -188.352 -127.054 -188.352 -179.843 -107.994 -127.054 -107.994 449.491 GPRESSURE: 41868000 755.974 -158.709 -28.0126 -193.542 2.1844 52.2728 -219.387 -28.7764 309.415 PRESSAVG: 41868000 -33.9198 81.9643 -2.10233 81.9643 12.6947 -9.3276 -2.10233 -9.3276 1.33945 GPRESSAVG: 41868000 -32.8587 80.6757 -1.36519 83.0084 10.3096 -9.88752 -2.7246 -8.0415 0.295654 TIMING: 41868000 CPU: 29495.2, 0.0093076/step Wall: 29495.2, 0.0093076/step, 21.0248 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41868000 1875.7913 10471.7106 6894.6698 91.4771 -81578.1027 720.5875 0.0000 0.0000 24423.1880 -37100.6783 310.3731 -61523.8663 -36914.6273 310.3009 355.7004 355.8579 349086.6142 -6.6286 -7.4178 LDB: ============= START OF LOAD BALANCING ============== 29498.6 LDB: ============== END OF LOAD BALANCING =============== 29498.6 LDB: =============== DONE WITH MIGRATION ================ 29498.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29499 LDB: Largest compute 1404 load 0.041201 is 12.5% of average load 0.330523 LDB: Average compute 0.011292 is 3.4% of average load 0.330523 LDB: TIME 29499 LOAD: AVG 0.330523 MAX 0.361059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29499 LOAD: AVG 0.330523 MAX 0.361059 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29499 LOAD: AVG 0.330523 MAX 0.348498 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29499 LDB: =============== DONE WITH MIGRATION ================ 29499 Info: useSync: 1 useProxySync: 0 PRESSURE: 41868500 208.322 -333.404 -356.252 -333.404 701.674 -421.015 -356.252 -421.015 364.617 GPRESSURE: 41868500 118.434 -337.37 -264.924 -217.578 743.939 -326.891 -634.347 -447.972 383.208 PRESSAVG: 41868500 1.63025 16.2828 -16.3266 16.2828 25.8392 42.486 -16.3266 42.486 -11.4191 GPRESSAVG: 41868500 0.630054 15.9031 -15.365 16.4033 26.4022 41.5696 -18.508 42.8114 -10.3219 TIMING: 41868500 CPU: 29499.9, 0.0093681/step Wall: 29499.9, 0.0093681/step, 21.1602 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41868500 1846.4825 10524.0824 6896.0430 89.7282 -81935.7130 970.7655 0.0000 0.0000 24349.6922 -37258.9192 309.4391 -61608.6114 -37080.0433 309.1706 424.8710 415.1936 349229.3131 5.3501 5.5701 PRESSURE: 41869000 106.626 -202.43 280.363 -202.43 -339.006 89.0149 280.363 89.0149 72.9207 GPRESSURE: 41869000 93.7302 -178.735 325.319 -236.351 -306.246 73.5235 213.87 157.25 168.714 PRESSAVG: 41869000 -36.9239 -42.0224 -59.7499 -42.0224 37.9883 -51.9078 -59.7499 -51.9078 23.6744 GPRESSAVG: 41869000 -36.9341 -41.7543 -61.4128 -42.1558 38.5028 -52.1918 -59.5416 -54.4813 23.8267 TIMING: 41869000 CPU: 29504.6, 0.00934514/step Wall: 29504.6, 0.00934514/step, 21.107 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41869000 1956.7186 10429.3933 6908.0844 96.2795 -81028.2607 385.0286 0.0000 0.0000 24478.4736 -36774.2827 311.0756 -61252.7563 -36597.8926 310.8429 -53.1532 -14.6004 351616.2694 8.2463 8.4651 PRESSURE: 41869500 383.429 -167.182 -21.1441 -167.182 795.829 -353.155 -21.1441 -353.155 640.509 GPRESSURE: 41869500 464.583 -299.222 -108.25 -121.405 539.505 -292.93 -97.9658 -256.808 838.632 PRESSAVG: 41869500 2.98894 -39.7496 -44.7113 -39.7496 -23.3674 6.78928 -44.7113 6.78928 -8.14324 GPRESSAVG: 41869500 4.21629 -40.6934 -42.0013 -40.1324 -23.9015 6.65957 -41.4878 8.45965 -7.20708 TIMING: 41869500 CPU: 29509.2, 0.00933818/step Wall: 29509.2, 0.00933818/step, 21.09 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41869500 1944.5914 10489.9231 6948.8211 114.6222 -81354.8616 474.2275 0.0000 0.0000 24561.9470 -36820.7292 312.1364 -61382.6763 -36634.8657 312.0867 606.5892 614.2401 350283.0457 -9.5072 -8.9641 LDB: ============= START OF LOAD BALANCING ============== 29513.6 LDB: ============== END OF LOAD BALANCING =============== 29513.6 LDB: =============== DONE WITH MIGRATION ================ 29513.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29513.9 LDB: Largest compute 1184 load 0.041896 is 12.7% of average load 0.329603 LDB: Average compute 0.011242 is 3.4% of average load 0.329603 LDB: TIME 29514 LOAD: AVG 0.329603 MAX 0.357262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29514 LOAD: AVG 0.329603 MAX 0.357262 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29514 LOAD: AVG 0.329603 MAX 0.347207 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29514 LDB: =============== DONE WITH MIGRATION ================ 29514 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41870000 WRITING COORDINATES TO RESTART FILE AT STEP 41870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41870000 295.626 188.939 -186.533 188.939 322.248 -58.0073 -186.533 -58.0073 475.753 GPRESSURE: 41870000 437.169 9.03115 -216.775 146.304 435.171 -1.15839 -13.7109 -151.137 267.177 PRESSAVG: 41870000 -4.05283 -68.7504 -82.7696 -68.7504 14.4981 -35.5347 -82.7696 -35.5347 -16.2662 GPRESSAVG: 41870000 -1.90341 -70.3799 -84.1478 -68.079 16.2775 -36.637 -83.081 -36.1571 -15.6755 TIMING: 41870000 CPU: 29514, 0.00949003/step Wall: 29514, 0.00949003/step, 21.4317 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41870000 1843.4411 10594.1503 6945.8322 90.2878 -81514.8972 601.4354 0.0000 0.0000 24319.3834 -37120.3671 309.0539 -61439.7505 -36950.1788 310.9700 364.5425 379.8388 349830.7209 -1.9403 -0.4338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41870000 PRESSURE: 41870500 -17.3594 57.8544 366.027 57.8544 19.0789 274.176 366.027 274.176 299.864 GPRESSURE: 41870500 -107.106 101.237 89.2276 44.8531 85.0343 239.27 542.963 276.107 363.983 PRESSAVG: 41870500 -29.6076 -21.3616 -17.3104 -21.3616 -77.7042 -8.85414 -17.3104 -8.85414 -30.1613 GPRESSAVG: 41870500 -29.8689 -20.214 -17.0671 -22.1654 -77.1975 -8.62302 -17.4252 -8.14663 -28.8663 TIMING: 41870500 CPU: 29518.6, 0.00929505/step Wall: 29518.6, 0.00929505/step, 20.99 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41870500 1882.7360 10525.7987 6899.3551 83.0459 -81679.9173 677.1662 0.0000 0.0000 24419.5233 -37192.2921 310.3265 -61611.8154 -37028.0181 310.3074 100.5280 113.9704 349695.7765 -45.8244 -45.3109 PRESSURE: 41871000 -39.5943 -152.388 -314.934 -152.388 57.7894 -279.448 -314.934 -279.448 410.851 GPRESSURE: 41871000 64.9713 91.9787 -168.549 -207.762 -67.5373 -227.239 -265.689 -337.53 466.826 PRESSAVG: 41871000 68.2671 26.3206 -34.1215 26.3206 -33.5792 -23.8863 -34.1215 -23.8863 -23.4388 GPRESSAVG: 41871000 69.4901 26.5335 -33.1398 28.9505 -33.6583 -22.6301 -31.7209 -23.5506 -24.2264 TIMING: 41871000 CPU: 29523.4, 0.009484/step Wall: 29523.4, 0.009484/step, 21.4154 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41871000 1897.3363 10464.2558 6961.6456 93.5203 -81321.0815 516.2740 0.0000 0.0000 24514.8789 -36873.1705 311.5383 -61388.0494 -36698.7825 310.7491 143.0153 154.7533 350161.0780 3.7497 3.8685 LDB: ============= START OF LOAD BALANCING ============== 29528.7 LDB: ============== END OF LOAD BALANCING =============== 29528.7 LDB: =============== DONE WITH MIGRATION ================ 29528.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29529 LDB: Largest compute 3084 load 0.042799 is 13.0% of average load 0.328207 LDB: Average compute 0.011238 is 3.4% of average load 0.328207 LDB: TIME 29529 LOAD: AVG 0.328207 MAX 0.353856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29529.1 LOAD: AVG 0.328207 MAX 0.353856 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29529.1 LOAD: AVG 0.328207 MAX 0.346011 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29529.1 LDB: =============== DONE WITH MIGRATION ================ 29529.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41871500 -232.337 -45.0322 -203.006 -45.0322 -326.207 -215.352 -203.006 -215.352 -425.339 GPRESSURE: 41871500 -30.4642 -69.3163 -321.645 -4.48572 -333.73 -225.718 -151.563 -135.349 -555.572 PRESSAVG: 41871500 8.4894 58.3328 -36.4274 58.3328 -25.2687 -75.5458 -36.4274 -75.5458 0.884541 GPRESSAVG: 41871500 9.83747 58.9429 -37.9018 59.4182 -25.8691 -76.4476 -35.6946 -74.8317 2.04645 TIMING: 41871500 CPU: 29528.1, 0.00944886/step Wall: 29528.1, 0.00944886/step, 21.3347 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41871500 1915.8735 10377.7811 6948.2902 96.0451 -80891.8827 228.8551 0.0000 0.0000 24402.6617 -36922.3760 310.1122 -61325.0377 -36728.5182 311.1975 -327.9612 -306.5888 349958.7109 -5.2983 -4.6617 PRESSURE: 41872000 57.0077 81.9352 -85.3194 81.9352 83.9783 47.3403 -85.3194 47.3403 -210.851 GPRESSURE: 41872000 189.895 121.564 92.433 77.27 6.42452 118.37 -160.805 -97.1727 -259.612 PRESSAVG: 41872000 24.8075 14.4503 23.2706 14.4503 -37.6709 -67.8959 23.2706 -67.8959 26.9154 GPRESSAVG: 41872000 24.4216 14.135 22.6727 12.9289 -36.3769 -67.6375 23.2775 -69.1162 25.5231 TIMING: 41872000 CPU: 29532.8, 0.00936563/step Wall: 29532.8, 0.00936563/step, 21.1455 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41872000 1902.6859 10421.6505 6878.2186 94.9918 -81678.4074 679.9745 0.0000 0.0000 24349.1354 -37351.7509 309.4320 -61700.8863 -37160.9759 310.2945 -23.2882 -21.0975 349185.0364 4.6840 4.5226 PRESSURE: 41872500 -324.567 187.03 93.6781 187.03 -231.793 -159.742 93.6781 -159.742 428.824 GPRESSURE: 41872500 -117.636 318.046 19.7314 101.689 -195.482 -51.6709 93.7674 -98.1583 217.549 PRESSAVG: 41872500 26.9622 33.7427 -23.8659 33.7427 8.37102 -49.1234 -23.8659 -49.1234 -19.148 GPRESSAVG: 41872500 26.1804 32.4939 -24.9627 34.4765 7.44559 -49.5386 -25.221 -46.1143 -20.6114 TIMING: 41872500 CPU: 29537.5, 0.00935673/step Wall: 29537.5, 0.00935673/step, 21.1241 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41872500 1968.1711 10462.6759 6872.7435 84.1102 -81628.1200 685.7702 0.0000 0.0000 24292.4067 -37262.2425 308.7111 -61554.6492 -37096.3591 308.2961 -42.5119 -31.8563 349748.5785 5.3951 4.3382 LDB: ============= START OF LOAD BALANCING ============== 29543.6 LDB: ============== END OF LOAD BALANCING =============== 29543.6 LDB: =============== DONE WITH MIGRATION ================ 29543.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29544 LDB: Largest compute 3083 load 0.042363 is 12.8% of average load 0.331384 LDB: Average compute 0.011304 is 3.4% of average load 0.331384 LDB: TIME 29544 LOAD: AVG 0.331384 MAX 0.357994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29544 LOAD: AVG 0.331384 MAX 0.357994 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29544 LOAD: AVG 0.331384 MAX 0.349113 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29544 LDB: =============== DONE WITH MIGRATION ================ 29544 Info: useSync: 1 useProxySync: 0 PRESSURE: 41873000 -422.792 -229.708 312.024 -229.708 -317.837 301.518 312.024 301.518 -43.2284 GPRESSURE: 41873000 -452.803 -85.9371 342.612 -98.8165 -241.87 420.277 139.197 278.643 -40.3527 PRESSAVG: 41873000 -24.6778 28.1873 -9.88608 28.1873 13.8417 21.8884 -9.88608 21.8884 -5.15944 GPRESSAVG: 41873000 -24.5445 28.7075 -8.91119 28.304 13.5599 23.02 -8.18209 21.5136 -4.51252 TIMING: 41873000 CPU: 29542.1, 0.00933585/step Wall: 29542.1, 0.00933585/step, 21.0757 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41873000 1899.7470 10484.8406 6896.5291 86.9740 -81494.6751 508.5416 0.0000 0.0000 24499.0079 -37119.0348 311.3366 -61618.0427 -36948.1303 309.5614 -261.2860 -245.0087 350115.1684 -5.3318 -5.1657 PRESSURE: 41873500 -53.6193 -166.708 -357.948 -166.708 -293.552 -403.008 -357.948 -403.008 -230.936 GPRESSURE: 41873500 -37.7973 31.5198 -276.055 -179.388 -326.044 -281.693 -462.424 -241.557 -196.89 PRESSAVG: 41873500 44.1491 -24.4669 -30.7707 -24.4669 -28.7583 28.8178 -30.7707 28.8178 -12.1199 GPRESSAVG: 41873500 44.2827 -23.4576 -30.94 -25.4799 -29.8768 28.7418 -30.1239 29.6461 -11.1304 TIMING: 41873500 CPU: 29546.8, 0.00929309/step Wall: 29546.8, 0.00929309/step, 20.9779 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41873500 1869.6082 10474.8595 6923.4486 80.0737 -81658.7679 523.0142 0.0000 0.0000 24371.6876 -37416.0761 309.7186 -61787.7637 -37227.2999 309.4037 -192.7027 -186.9105 348811.0136 1.0903 1.0918 PRESSURE: 41874000 -46.1833 -30.8571 -91.338 -30.8571 123.411 -185.674 -91.338 -185.674 -318.174 GPRESSURE: 41874000 7.71048 -34.4354 -80.1536 -48.9834 37.5204 -308.356 -129.518 -16.7021 -204.118 PRESSAVG: 41874000 33.4928 3.90647 5.9236 3.90647 -23.4628 -1.79226 5.9236 -1.79226 17.7938 GPRESSAVG: 41874000 32.5446 3.43437 7.07404 2.00489 -22.9088 -2.40956 6.78321 -2.14623 15.642 TIMING: 41874000 CPU: 29551.4, 0.00934126/step Wall: 29551.4, 0.00934126/step, 21.0853 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41874000 1916.2797 10515.7970 6908.7853 92.3879 -81621.0154 734.5666 0.0000 0.0000 24346.3994 -37106.7995 309.3972 -61453.1988 -36941.3942 310.1989 -80.3157 -52.9622 350407.6566 9.2746 8.4259 PRESSURE: 41874500 388.037 -145.909 37.0979 -145.909 -63.4689 367.079 37.0979 367.079 -48.8992 GPRESSURE: 41874500 324.796 -150.116 142.106 -70.0438 94.1284 351.415 -88.4065 550.964 -79.6969 PRESSAVG: 41874500 42.4686 -16.1252 18.2988 -16.1252 -9.07027 -19.7684 18.2988 -19.7684 -10.367 GPRESSAVG: 41874500 42.3361 -16.3328 18.2536 -14.291 -9.46881 -20.1453 19.1963 -20.6539 -9.37343 TIMING: 41874500 CPU: 29556.1, 0.00936427/step Wall: 29556.1, 0.00936427/step, 21.1359 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41874500 1872.9682 10404.0195 6950.7157 85.4444 -81792.3887 683.5134 0.0000 0.0000 24363.4205 -37432.3071 309.6135 -61795.7275 -37255.9869 309.5670 91.8895 113.0757 348751.1505 7.6771 7.8313 LDB: ============= START OF LOAD BALANCING ============== 29558.6 LDB: ============== END OF LOAD BALANCING =============== 29558.6 LDB: =============== DONE WITH MIGRATION ================ 29558.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29559 LDB: Largest compute 3083 load 0.042778 is 12.9% of average load 0.330789 LDB: Average compute 0.011283 is 3.4% of average load 0.330789 LDB: TIME 29559 LOAD: AVG 0.330789 MAX 0.355658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29559 LOAD: AVG 0.330789 MAX 0.355658 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29559 LOAD: AVG 0.330789 MAX 0.348153 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29559 LDB: =============== DONE WITH MIGRATION ================ 29559 Info: useSync: 1 useProxySync: 0 PRESSURE: 41875000 -251.208 87.7321 311.491 87.7321 -240.403 327.551 311.491 327.551 525.383 GPRESSURE: 41875000 -57.9577 21.2387 235.432 259.012 -212.128 328.002 383.486 371.297 435.592 PRESSAVG: 41875000 -40.8647 -54.2482 15.332 -54.2482 -2.3734 56.2922 15.332 56.2922 15.8881 GPRESSAVG: 41875000 -40.8837 -55.0513 14.1884 -55.4115 -2.16352 55.5191 13.5853 55.6308 16.1104 TIMING: 41875000 CPU: 29560.8, 0.0093587/step Wall: 29560.8, 0.0093587/step, 21.1221 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41875000 1907.2868 10502.7839 6900.7625 86.4954 -81315.6544 504.7656 0.0000 0.0000 24494.2363 -36919.3240 311.2759 -61413.5603 -36740.3572 309.5594 11.2572 55.1686 349532.9460 -9.1167 -8.9789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41875000 WRITING COORDINATES TO DCD FILE AT STEP 41875000 WRITING COORDINATES TO RESTART FILE AT STEP 41875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41875500 386.987 -95.7628 -104.416 -95.7628 101.074 -76.1233 -104.416 -76.1233 403.141 GPRESSURE: 41875500 530.324 -57.7541 80.0163 4.51562 108.534 136.042 -163.809 -46.534 312.505 PRESSAVG: 41875500 53.6248 -25.9162 11.821 -25.9162 -3.61124 32.043 11.821 32.043 0.266082 GPRESSAVG: 41875500 55.5954 -27.4223 10.352 -25.0395 -5.1469 33.5527 12.4388 33.0464 2.09013 TIMING: 41875500 CPU: 29565.5, 0.00933603/step Wall: 29565.5, 0.00933603/step, 21.0696 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41875500 1914.9897 10383.8858 6901.2423 86.7257 -81647.9950 731.8335 0.0000 0.0000 24443.2514 -37186.0665 310.6280 -61629.3179 -36998.0440 310.6937 297.0672 317.1210 349861.7332 16.7599 17.5129 PRESSURE: 41876000 -461.372 -308.714 204.421 -308.714 -308.47 27.714 204.421 27.714 -84.7557 GPRESSURE: 41876000 -287.147 -174.543 158.479 -256.946 -296.64 -201.757 74.5885 51.5375 -180.004 PRESSAVG: 41876000 53.8574 -6.78444 27.7229 -6.78444 -36.1487 45.8544 27.7229 45.8544 24.9245 GPRESSAVG: 41876000 54.8671 -3.5295 27.3031 -8.53585 -37.9733 44.6478 29.7898 42.4549 24.9156 TIMING: 41876000 CPU: 29570.1, 0.0093515/step Wall: 29570.1, 0.0093515/step, 21.1032 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41876000 1882.7054 10400.1312 6924.9860 96.8120 -81253.3348 570.9932 0.0000 0.0000 24419.5068 -36958.2001 310.3263 -61377.7069 -36774.2403 310.7923 -284.8660 -254.5970 349957.8620 14.2111 13.9365 LDB: ============= START OF LOAD BALANCING ============== 29573.5 LDB: ============== END OF LOAD BALANCING =============== 29573.5 LDB: =============== DONE WITH MIGRATION ================ 29573.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29573.9 LDB: Largest compute 454 load 0.047049 is 14.3% of average load 0.329831 LDB: Average compute 0.011287 is 3.4% of average load 0.329831 LDB: TIME 29573.9 LOAD: AVG 0.329831 MAX 0.351563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29573.9 LOAD: AVG 0.329831 MAX 0.351563 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29573.9 LOAD: AVG 0.329831 MAX 0.347722 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29573.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29573.9 PRESSURE: 41876500 12.0689 96.1955 176.787 96.1955 -337.408 152.2 176.787 152.2 -227.169 GPRESSURE: 41876500 -63.5424 184.579 308.54 8.01843 -316.203 208.808 -56.4507 43.961 -114.657 PRESSAVG: 41876500 8.9693 30.8587 45.4049 30.8587 -8.09089 3.84751 45.4049 3.84751 10.7791 GPRESSAVG: 41876500 8.75607 31.023 46.5636 31.946 -6.81673 3.84383 44.0283 5.21594 10.3451 TIMING: 41876500 CPU: 29574.8, 0.00928148/step Wall: 29574.8, 0.00928147/step, 20.9439 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41876500 1919.2352 10436.6515 6885.4159 97.6425 -81448.4966 639.3406 0.0000 0.0000 24447.0141 -37023.1967 310.6758 -61470.2108 -36847.7810 310.9468 -184.1695 -164.8010 349126.1378 3.8858 4.0948 PRESSURE: 41877000 -108.63 345.012 196.947 345.012 233.09 31.565 196.947 31.565 363.968 GPRESSURE: 41877000 26.3273 472.642 385.236 207.972 385.734 5.05425 172.934 95.2144 107.828 PRESSAVG: 41877000 35.6373 1.02013 6.34023 1.02013 5.66442 19.2993 6.34023 19.2993 2.61467 GPRESSAVG: 41877000 33.6231 1.80722 7.46941 -0.164748 5.42179 18.1714 3.81912 19.7544 1.45153 TIMING: 41877000 CPU: 29579.4, 0.00930181/step Wall: 29579.4, 0.00930181/step, 20.9885 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41877000 1930.2922 10416.9387 6946.2951 80.0721 -81390.1863 606.1556 0.0000 0.0000 24577.6395 -36832.7932 312.3358 -61410.4327 -36650.6023 310.7212 162.8094 173.2963 350435.5705 14.6388 13.4988 PRESSURE: 41877500 218.462 -353.416 -332.319 -353.416 81.4892 207.759 -332.319 207.759 401.874 GPRESSURE: 41877500 356.893 -254.412 -234.321 -417.538 -36.9695 38.1961 -72.8309 65.1761 353.862 PRESSAVG: 41877500 14.3582 -67.3542 -28.662 -67.3542 59.1323 49.3403 -28.662 49.3403 0.226563 GPRESSAVG: 41877500 15.2306 -67.4047 -30.3948 -65.3322 59.1466 52.2601 -29.7302 48.7662 -0.664069 TIMING: 41877500 CPU: 29584.1, 0.00926143/step Wall: 29584.1, 0.00926143/step, 20.8961 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41877500 1897.7479 10391.5319 6881.4365 90.7301 -81096.4989 422.2795 0.0000 0.0000 24457.1909 -36955.5820 310.8052 -61412.7729 -36780.8482 311.1095 233.9415 224.5951 350815.0114 24.5723 24.5711 LDB: ============= START OF LOAD BALANCING ============== 29588.4 LDB: ============== END OF LOAD BALANCING =============== 29588.4 LDB: =============== DONE WITH MIGRATION ================ 29588.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29588.7 LDB: Largest compute 3083 load 0.042479 is 12.9% of average load 0.330296 LDB: Average compute 0.011241 is 3.4% of average load 0.330296 LDB: TIME 29588.8 LOAD: AVG 0.330296 MAX 0.355936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29588.8 LOAD: AVG 0.330296 MAX 0.355936 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29588.8 LOAD: AVG 0.330296 MAX 0.345898 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29588.8 LDB: =============== DONE WITH MIGRATION ================ 29588.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41878000 192.781 18.1264 -226.554 18.1264 -124.077 136.807 -226.554 136.807 -206.899 GPRESSURE: 41878000 278.876 -13.3097 -167.638 -177.681 -96.6483 147.338 -79.7637 13.2624 -267.255 PRESSAVG: 41878000 22.362 -11.7429 -14.7322 -11.7429 -42.2254 -48.1369 -14.7322 -48.1369 -3.93891 GPRESSAVG: 41878000 21.8583 -11.6786 -15.1147 -15.0814 -42.7353 -47.1635 -14.4987 -47.4787 -2.39281 TIMING: 41878000 CPU: 29588.7, 0.00925319/step Wall: 29588.7, 0.00925319/step, 20.8762 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41878000 1887.5722 10564.8898 6954.9280 89.9732 -81121.9208 584.8075 0.0000 0.0000 24481.2913 -36558.4587 311.1114 -61039.7501 -36377.0165 311.4063 -46.0652 -28.3424 351542.8542 -7.9341 -7.7566 PRESSURE: 41878500 -121.352 -341.003 -119.046 -341.003 -149.093 18.6483 -119.046 18.6483 104.591 GPRESSURE: 41878500 8.13492 -238.616 -187.754 -463.168 -197.668 -51.9099 -230.142 319.166 -7.413 PRESSAVG: 41878500 11.035 -41.0861 -62.8203 -41.0861 -21.7414 0.0208434 -62.8203 0.0208434 -24.9829 GPRESSAVG: 41878500 10.0067 -41.7571 -62.0955 -41.32 -20.8031 0.584501 -63.0766 1.18095 -25.4882 TIMING: 41878500 CPU: 29593.3, 0.00926469/step Wall: 29593.3, 0.00926469/step, 20.9009 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41878500 1888.4722 10567.8849 6889.0395 93.3024 -81189.6952 499.8805 0.0000 0.0000 24634.8025 -36616.3132 313.0623 -61251.1156 -36443.4769 311.8341 -55.2846 -65.6487 350808.4040 -11.8964 -12.0949 PRESSURE: 41879000 96.1568 -35.5419 6.00896 -35.5419 130.028 110.947 6.00896 110.947 -662.443 GPRESSURE: 41879000 21.9392 120.446 -151.913 -133.469 274.833 210.198 80.4699 385.175 -661.717 PRESSAVG: 41879000 96.1106 -53.2118 -2.74203 -53.2118 -16.3422 68.5457 -2.74203 68.5457 22.6195 GPRESSAVG: 41879000 97.1955 -52.7732 -0.759998 -53.4097 -14.9485 68.1417 -2.05419 69.9152 22.072 TIMING: 41879000 CPU: 29598, 0.0093009/step Wall: 29598, 0.0093009/step, 20.9813 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41879000 1895.0957 10450.2223 6867.7235 90.4313 -81500.1293 646.9146 0.0000 0.0000 24533.2557 -37016.4862 311.7718 -61549.7418 -36828.7479 311.7796 -145.4195 -121.6483 350429.9040 34.1293 34.7730 LDB: ============= START OF LOAD BALANCING ============== 29603.2 LDB: ============== END OF LOAD BALANCING =============== 29603.2 LDB: =============== DONE WITH MIGRATION ================ 29603.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29603.6 LDB: Largest compute 3083 load 0.041913 is 12.7% of average load 0.330999 LDB: Average compute 0.011278 is 3.4% of average load 0.330999 LDB: TIME 29603.6 LOAD: AVG 0.330999 MAX 0.362172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29603.6 LOAD: AVG 0.330999 MAX 0.362172 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29603.6 LOAD: AVG 0.330999 MAX 0.34867 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29603.6 LDB: =============== DONE WITH MIGRATION ================ 29603.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41879500 -695.783 62.3936 82.8038 62.3936 216.937 178.278 82.8038 178.278 106.254 GPRESSURE: 41879500 -636.572 105.288 98.7145 110.171 230.221 20.5114 202.36 234.235 70.6355 PRESSAVG: 41879500 51.3972 -69.679 -50.2646 -69.679 36.1068 56.1731 -50.2646 56.1731 -11.1913 GPRESSAVG: 41879500 51.0938 -71.1522 -51.5159 -69.074 36.828 56.4889 -51.418 54.4682 -11.2677 TIMING: 41879500 CPU: 29602.7, 0.00936179/step Wall: 29602.7, 0.00936179/step, 21.1173 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41879500 1900.7975 10471.7743 6961.9946 83.6387 -81257.8429 460.5239 0.0000 0.0000 24202.8554 -37176.2585 307.5730 -61379.1140 -37001.0449 310.3357 -124.1975 -111.9052 350735.6119 25.4376 25.5514 WRITING COORDINATES TO DCD FILE AT STEP 41880000 WRITING COORDINATES TO RESTART FILE AT STEP 41880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41880000 -392.485 93.1081 202.747 93.1081 -760.473 -256.96 202.747 -256.96 468.009 GPRESSURE: 41880000 -378.917 267.322 201.043 192.526 -585.694 -225.205 243.167 -221.971 397.424 PRESSAVG: 41880000 15.5823 -21.1817 -1.31551 -21.1817 6.95757 -22.2315 -1.31551 -22.2315 42.5695 GPRESSAVG: 41880000 14.7432 -21.7726 -3.56154 -20.251 7.16092 -22.1708 -0.467934 -22.0447 42.3175 TIMING: 41880000 CPU: 29607.3, 0.00932831/step Wall: 29607.3, 0.00932831/step, 21.0405 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41880000 1986.0264 10480.2637 6930.8570 85.6055 -81670.1489 768.1965 0.0000 0.0000 24242.4266 -37176.7732 308.0759 -61419.1998 -37002.3412 310.1440 -228.3164 -189.0622 350506.7005 21.7031 21.4072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41880000 PRESSURE: 41880500 -876.318 9.82966 48.6115 9.82966 -275.243 -285.136 48.6115 -285.136 -376.505 GPRESSURE: 41880500 -742.274 150.313 155.444 -162.819 -374.23 -212.164 128.225 -218.567 -344.81 PRESSAVG: 41880500 -50.3154 -20.9563 36.1382 -20.9563 6.42715 8.98303 36.1382 8.98303 -6.44998 GPRESSAVG: 41880500 -51.2222 -20.4476 37.3517 -20.2895 6.76136 10.4014 34.4164 8.99366 -5.47881 TIMING: 41880500 CPU: 29612, 0.00931244/step Wall: 29612, 0.00931244/step, 21.0034 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41880500 1900.2460 10451.5750 6915.3916 84.8328 -81329.1677 379.6410 0.0000 0.0000 24478.5800 -37118.9011 311.0770 -61597.4812 -36938.9079 309.6025 -509.3553 -487.1048 349542.4965 -16.7794 -16.6465 LDB: ============= START OF LOAD BALANCING ============== 29618.1 LDB: ============== END OF LOAD BALANCING =============== 29618.1 LDB: =============== DONE WITH MIGRATION ================ 29618.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29618.5 LDB: Largest compute 454 load 0.042856 is 13.0% of average load 0.329146 LDB: Average compute 0.011248 is 3.4% of average load 0.329146 LDB: TIME 29618.5 LOAD: AVG 0.329146 MAX 0.356164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29618.5 LOAD: AVG 0.329146 MAX 0.356164 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29618.5 LOAD: AVG 0.329146 MAX 0.347025 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29618.5 LDB: =============== DONE WITH MIGRATION ================ 29618.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41881000 344.665 15.4472 182.412 15.4472 180.637 33.5376 182.412 33.5376 468.54 GPRESSURE: 41881000 282.277 -21.7155 177.089 240.307 234.067 50.4555 167.924 37.4559 537.605 PRESSAVG: 41881000 -48.6292 -54.1402 -8.42413 -54.1402 40.0496 34.9392 -8.42413 34.9392 26.8762 GPRESSAVG: 41881000 -49.0109 -52.6307 -7.85414 -54.1697 41.4319 33.8824 -8.62553 35.5229 27.668 TIMING: 41881000 CPU: 29616.6, 0.00929197/step Wall: 29616.6, 0.00929197/step, 20.956 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41881000 1914.1350 10423.5944 6889.0824 92.1926 -81846.0194 919.6830 0.0000 0.0000 24302.3044 -37305.0275 308.8368 -61607.3320 -37123.9827 309.2508 331.2807 351.3162 349326.4573 6.0989 6.6964 PRESSURE: 41881500 256.823 -270.159 110.214 -270.159 199.783 -25.6127 110.214 -25.6127 315.479 GPRESSURE: 41881500 293.503 -270.843 199.967 -175.667 131.701 79.3777 126.576 -176.713 364.618 PRESSAVG: 41881500 -25.6271 -67.2636 18.3756 -67.2636 2.69887 2.45115 18.3756 2.45115 -7.11515 GPRESSAVG: 41881500 -24.0056 -66.1484 19.0925 -66.5277 2.66853 3.9762 19.8955 3.45874 -7.03495 TIMING: 41881500 CPU: 29621.3, 0.00927937/step Wall: 29621.3, 0.00927937/step, 20.9263 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41881500 1919.4669 10374.7793 6903.6163 81.3276 -81618.1538 875.1399 0.0000 0.0000 24478.2951 -36985.5286 311.0734 -61463.8237 -36808.7381 309.7935 257.3615 263.2743 349966.8019 -10.0145 -9.4573 PRESSURE: 41882000 1.21349 -237.798 -279.975 -237.798 -645.618 -112.102 -279.975 -112.102 -388.297 GPRESSURE: 41882000 20.8241 -270.368 -266.249 -216.398 -608.769 -155.873 -260.847 -51.3778 -300.036 PRESSAVG: 41882000 -29.3325 -43.9859 33.0429 -43.9859 17.3008 -30.9782 33.0429 -30.9782 -1.12364 GPRESSAVG: 41882000 -30.9229 -43.0453 31.2226 -44.1418 16.687 -32.9046 31.2151 -32.2018 -0.740664 TIMING: 41882000 CPU: 29625.9, 0.00930985/step Wall: 29625.9, 0.00930985/step, 20.9937 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41882000 1940.9118 10537.0371 6959.4260 84.5279 -81027.3326 362.2094 0.0000 0.0000 24377.7360 -36765.4844 309.7954 -61143.2203 -36582.0400 310.3225 -344.2337 -295.9937 351489.1139 -4.3851 -4.9922 PRESSURE: 41882500 -198.101 -258.19 -4.14026 -258.19 -685.12 -126.959 -4.14026 -126.959 -180.366 GPRESSURE: 41882500 -157.226 -233.755 257.879 -466.758 -537.819 -118.93 9.61863 -79.6141 -241.593 PRESSAVG: 41882500 -63.705 -62.148 -4.09891 -62.148 25.2366 16.1275 -4.09891 16.1275 -35.9461 GPRESSAVG: 41882500 -62.2163 -62.6562 -4.55053 -61.2248 25.0192 16.3649 -5.00784 17.0188 -36.4672 TIMING: 41882500 CPU: 29630.6, 0.00929246/step Wall: 29630.6, 0.00929246/step, 20.9532 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41882500 1908.5034 10424.0222 6906.2652 93.5605 -81143.1736 513.4435 0.0000 0.0000 24514.0355 -36783.3433 311.5276 -61297.3788 -36602.8639 311.0131 -354.5294 -312.2128 350654.2610 -24.8048 -24.5548 LDB: ============= START OF LOAD BALANCING ============== 29633 LDB: ============== END OF LOAD BALANCING =============== 29633 LDB: =============== DONE WITH MIGRATION ================ 29633 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29633.4 LDB: Largest compute 3084 load 0.042443 is 12.8% of average load 0.331022 LDB: Average compute 0.011265 is 3.4% of average load 0.331022 LDB: TIME 29633.4 LOAD: AVG 0.331022 MAX 0.360373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29633.4 LOAD: AVG 0.331022 MAX 0.360373 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29633.4 LOAD: AVG 0.331022 MAX 0.348703 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29633.4 LDB: =============== DONE WITH MIGRATION ================ 29633.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41883000 213.506 98.8621 -79.7168 98.8621 429.255 -3.11571 -79.7168 -3.11571 231.035 GPRESSURE: 41883000 440.101 -48.3533 -57.9622 43.8717 335.552 17.5281 113.652 71.182 193.813 PRESSAVG: 41883000 -63.961 -41.8917 -21.4679 -41.8917 19.8406 -6.62811 -21.4679 -6.62811 9.05122 GPRESSAVG: 41883000 -63.2863 -41.8854 -21.6901 -41.4975 18.2476 -7.44147 -19.8389 -6.13082 9.33612 TIMING: 41883000 CPU: 29635.2, 0.00928578/step Wall: 29635.2, 0.00928578/step, 20.9369 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41883000 1965.9856 10468.8287 6956.0226 87.5846 -81514.3292 718.4860 0.0000 0.0000 24442.4734 -36874.9484 310.6181 -61317.4218 -36696.3252 312.0295 291.2652 323.1553 349489.9752 -11.6897 -11.9008 PRESSURE: 41883500 -100.802 -281.717 35.8513 -281.717 206.574 87.6402 35.8513 87.6402 -87.2983 GPRESSURE: 41883500 92.0892 -408.822 286.994 -263.37 -2.29885 -9.23823 66.1251 172.665 32.9693 PRESSAVG: 41883500 -39.2281 -27.1148 -22.3759 -27.1148 5.94782 10.143 -22.3759 10.143 -16.6217 GPRESSAVG: 41883500 -39.8213 -24.7673 -21.0143 -26.172 5.13357 10.6015 -24.017 11.178 -16.9747 TIMING: 41883500 CPU: 29639.9, 0.00930916/step Wall: 29639.9, 0.00930916/step, 20.9883 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41883500 1879.1792 10497.2544 6902.6471 89.1789 -81401.7717 560.1180 0.0000 0.0000 24336.7578 -37136.6363 309.2747 -61473.3940 -36970.2759 310.1709 6.1579 40.9199 349182.6057 -16.6340 -17.2208 PRESSURE: 41884000 -557.111 -141.406 -239.207 -141.406 -690.062 -273.586 -239.207 -273.586 -514.966 GPRESSURE: 41884000 -461.736 -314.505 -208.183 -141.937 -595.803 -199.014 -168.764 -274.086 -616.107 PRESSAVG: 41884000 -31.9808 -21.9148 -30.1791 -21.9148 -34.1464 -24.5706 -30.1791 -24.5706 -22.4275 GPRESSAVG: 41884000 -31.7767 -22.7398 -29.9794 -21.2879 -34.5972 -26.4098 -30.479 -28.5097 -22.1153 TIMING: 41884000 CPU: 29644.5, 0.00930674/step Wall: 29644.5, 0.00930674/step, 20.9815 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41884000 1941.9214 10295.1206 6960.8608 99.1823 -81369.8528 409.3957 0.0000 0.0000 24210.3739 -37452.9980 307.6686 -61663.3720 -37276.3181 308.9898 -587.3795 -557.8817 349650.6706 -29.5183 -29.4964 LDB: ============= START OF LOAD BALANCING ============== 29647.9 LDB: ============== END OF LOAD BALANCING =============== 29647.9 LDB: =============== DONE WITH MIGRATION ================ 29647.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29648.3 LDB: Largest compute 1404 load 0.043735 is 13.2% of average load 0.330096 LDB: Average compute 0.011286 is 3.4% of average load 0.330096 LDB: TIME 29648.3 LOAD: AVG 0.330096 MAX 0.353374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29648.3 LOAD: AVG 0.330096 MAX 0.353374 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29648.3 LOAD: AVG 0.330096 MAX 0.347711 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29648.3 LDB: =============== DONE WITH MIGRATION ================ 29648.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41884500 340.153 -100.179 71.1635 -100.179 -144.327 -143.946 71.1635 -143.946 99.6912 GPRESSURE: 41884500 347.524 -61.7419 211.811 -59.0388 -28.6525 -184.278 -5.00431 21.8467 61.4844 PRESSAVG: 41884500 -2.65217 -9.18955 11.2348 -9.18955 -0.55443 0.969741 11.2348 0.969741 18.7473 GPRESSAVG: 41884500 -4.08828 -7.3469 9.70294 -11.3999 -2.99721 2.73364 12.0213 1.85183 20.3619 TIMING: 41884500 CPU: 29649.2, 0.00935133/step Wall: 29649.2, 0.00935133/step, 21.0807 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41884500 1905.3838 10286.9446 6927.2321 93.2666 -81281.6962 602.8503 0.0000 0.0000 24342.5770 -37123.4418 309.3486 -61466.0188 -36935.1978 309.1927 98.5060 126.7854 349179.9306 5.1802 4.4255 WRITING COORDINATES TO DCD FILE AT STEP 41885000 WRITING COORDINATES TO RESTART FILE AT STEP 41885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41885000 285.08 108.505 -112.936 108.505 240.738 -375.044 -112.936 -375.044 401.069 GPRESSURE: 41885000 326.51 22.7193 -135.322 9.15983 214.243 -461.733 11.4289 -461.124 399.278 PRESSAVG: 41885000 34.896 -12.6634 -56.2283 -12.6634 14.2875 -44.0949 -56.2283 -44.0949 10.125 GPRESSAVG: 41885000 33.86 -11.0618 -58.2024 -13.4413 14.1633 -44.5378 -55.4034 -42.7578 11.5124 TIMING: 41885000 CPU: 29653.9, 0.00937076/step Wall: 29653.9, 0.00937076/step, 21.1233 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41885000 1862.6607 10497.9239 6928.0698 90.0228 -81406.0407 605.2902 0.0000 0.0000 24399.4186 -37022.6548 310.0710 -61422.0734 -36847.1341 310.3316 308.9625 313.3437 349703.3793 19.7695 19.8452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41885000 PRESSURE: 41885500 57.6538 -69.6411 -48.2134 -69.6411 -332.061 275.679 -48.2134 275.679 -695.927 GPRESSURE: 41885500 4.0036 -94.5397 -122.716 -320.126 -238.094 312.998 -240.816 111.283 -697.129 PRESSAVG: 41885500 66.796 -16.1574 4.12581 -16.1574 -23.3308 -33.7033 4.12581 -33.7033 -1.39504 GPRESSAVG: 41885500 66.0605 -15.7604 4.09422 -16.2189 -22.2528 -35.1552 2.31199 -32.6959 -1.49802 TIMING: 41885500 CPU: 29658.5, 0.00931164/step Wall: 29658.5, 0.00931164/step, 20.9887 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41885500 1895.2592 10422.4649 6932.4971 91.5355 -81251.6254 408.8569 0.0000 0.0000 24243.9104 -37257.1015 308.0948 -61501.0119 -37081.5111 309.0403 -323.4444 -310.4065 350328.1432 14.0234 14.1032 LDB: ============= START OF LOAD BALANCING ============== 29662.9 LDB: ============== END OF LOAD BALANCING =============== 29662.9 LDB: =============== DONE WITH MIGRATION ================ 29662.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29663.2 LDB: Largest compute 1184 load 0.042246 is 12.8% of average load 0.330238 LDB: Average compute 0.011272 is 3.4% of average load 0.330238 LDB: TIME 29663.2 LOAD: AVG 0.330238 MAX 0.356882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29663.2 LOAD: AVG 0.330238 MAX 0.356882 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29663.2 LOAD: AVG 0.330238 MAX 0.347969 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29663.2 LDB: =============== DONE WITH MIGRATION ================ 29663.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41886000 194.596 -5.96397 359.419 -5.96397 81.2772 195.873 359.419 195.873 72.9752 GPRESSURE: 41886000 378.085 -51.4421 432.62 24.0614 -13.8225 115.263 352.212 195.189 39.8427 PRESSAVG: 41886000 24.5118 -52.4371 20.2152 -52.4371 -2.57512 -41.4976 20.2152 -41.4976 34.9471 GPRESSAVG: 41886000 23.8842 -51.643 21.8191 -51.865 -3.50068 -39.8975 18.9267 -42.3544 36.4875 TIMING: 41886000 CPU: 29663.2, 0.00933217/step Wall: 29663.2, 0.00933217/step, 21.0337 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41886000 1888.5410 10623.5419 6902.2859 91.6107 -81186.2171 441.7322 0.0000 0.0000 24268.0905 -36970.4149 308.4021 -61238.5054 -36800.2804 310.4576 116.2828 134.7017 349914.2370 18.9612 18.9570 PRESSURE: 41886500 645.784 86.4807 338.964 86.4807 700.001 207.498 338.964 207.498 245.779 GPRESSURE: 41886500 528.559 160.344 307.103 -17.4808 626.511 263.209 458.504 206.902 411.829 PRESSAVG: 41886500 -4.86805 -47.0457 28.3271 -47.0457 2.94752 -35.9604 28.3271 -35.9604 1.13201 GPRESSAVG: 41886500 -5.3183 -46.8389 29.5985 -45.9516 2.82393 -36.1681 26.6426 -36.3899 -0.530478 TIMING: 41886500 CPU: 29667.8, 0.00925695/step Wall: 29667.8, 0.00925695/step, 20.8629 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41886500 1919.9487 10421.8111 6930.6626 85.4999 -81734.7214 873.3999 0.0000 0.0000 24307.1420 -37196.2572 308.8983 -61503.3992 -37027.8499 310.3662 530.5212 522.2996 349441.6825 -0.2628 -1.0083 PRESSURE: 41887000 -161.342 381.364 326.397 381.364 116.912 156.673 326.397 156.673 212.464 GPRESSURE: 41887000 -93.1007 412.919 283.794 681.49 170.799 92.1726 227.186 110.652 177.009 PRESSAVG: 41887000 -2.84471 -30.0564 86.8217 -30.0564 -23.4502 13.9089 86.8217 13.9089 2.04194 GPRESSAVG: 41887000 -3.61814 -29.16 83.2626 -29.8847 -23.3988 14.1695 89.618 13.5175 3.3649 TIMING: 41887000 CPU: 29672.5, 0.00926656/step Wall: 29672.5, 0.00926656/step, 20.8832 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41887000 1853.5931 10396.2472 6869.6863 93.0805 -81561.2714 702.6561 0.0000 0.0000 24351.9606 -37294.0477 309.4679 -61646.0083 -37118.9650 310.2219 56.0114 84.9024 350031.3445 -8.0843 -7.8840 LDB: ============= START OF LOAD BALANCING ============== 29677.7 LDB: ============== END OF LOAD BALANCING =============== 29677.7 LDB: =============== DONE WITH MIGRATION ================ 29677.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29678.1 LDB: Largest compute 1272 load 0.041656 is 12.6% of average load 0.331080 LDB: Average compute 0.011298 is 3.4% of average load 0.331080 LDB: TIME 29678.1 LOAD: AVG 0.33108 MAX 0.357592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29678.1 LOAD: AVG 0.33108 MAX 0.357592 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29678.1 LOAD: AVG 0.33108 MAX 0.348912 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29678.1 LDB: =============== DONE WITH MIGRATION ================ 29678.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41887500 93.9206 -158.732 -228.446 -158.732 -571.596 -71.2315 -228.446 -71.2315 45.9878 GPRESSURE: 41887500 4.31079 -227.507 -350.332 -158.342 -490.413 -39.1802 -45.8954 -181.205 106.952 PRESSAVG: 41887500 70.0326 -78.7617 -2.73594 -78.7617 -110.833 24.056 -2.73594 24.056 8.17297 GPRESSAVG: 41887500 69.5914 -79.1568 -2.92595 -80.1003 -109.154 24.2071 -1.37481 23.6636 8.93018 TIMING: 41887500 CPU: 29677.1, 0.00929445/step Wall: 29677.1, 0.00929444/step, 20.9448 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41887500 1893.0243 10281.4779 6945.4453 82.2678 -81632.4751 771.8427 0.0000 0.0000 24190.5310 -37467.8860 307.4164 -61658.4170 -37287.8086 309.0186 -143.8958 -126.3832 349649.3040 -10.8759 -10.2109 PRESSURE: 41888000 -295.229 82.3251 -79.2322 82.3251 -355.897 244.568 -79.2322 244.568 -0.900403 GPRESSURE: 41888000 -273.486 301.937 -284.702 112.142 -358.958 220.637 -162.02 65.3241 -3.70975 PRESSAVG: 41888000 64.205 -46.9512 -28.1008 -46.9512 -23.1459 15.8951 -28.1008 15.8951 -27.9922 GPRESSAVG: 41888000 65.3815 -43.7131 -28.2645 -47.9661 -24.19 14.9599 -28.4865 14.6368 -28.3076 TIMING: 41888000 CPU: 29681.7, 0.00926888/step Wall: 29681.7, 0.00926889/step, 20.8859 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41888000 1876.9084 10488.1355 6904.0720 94.0464 -81058.2734 496.7176 0.0000 0.0000 24311.5193 -36886.8742 308.9540 -61198.3935 -36708.8140 309.2310 -217.3423 -212.0512 351423.4009 4.3556 4.2946 PRESSURE: 41888500 -760.005 7.62343 -63.2336 7.62343 -716.948 -3.02691 -63.2336 -3.02691 -32.0575 GPRESSURE: 41888500 -671.154 56.2811 -53.5663 108.893 -703 -51.5062 62.6073 118.832 -85.6329 PRESSAVG: 41888500 34.9055 -79.0488 -23.814 -79.0488 -57.1586 -32.6516 -23.814 -32.6516 -17.7338 GPRESSAVG: 41888500 31.4022 -80.4667 -23.2403 -79.2993 -57.0219 -31.1567 -22.6635 -31.3236 -19.5837 TIMING: 41888500 CPU: 29686.4, 0.00927419/step Wall: 29686.4, 0.00927419/step, 20.8966 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41888500 1881.6272 10455.0747 6878.5025 87.2726 -81193.5766 460.4515 0.0000 0.0000 24307.3424 -37123.3057 308.9009 -61430.6481 -36944.8028 310.3241 -503.0036 -486.5958 350355.6703 -13.3290 -15.0678 LDB: ============= START OF LOAD BALANCING ============== 29692.6 LDB: ============== END OF LOAD BALANCING =============== 29692.6 LDB: =============== DONE WITH MIGRATION ================ 29692.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29693 LDB: Largest compute 656 load 0.041781 is 12.7% of average load 0.328953 LDB: Average compute 0.011260 is 3.4% of average load 0.328953 LDB: TIME 29693 LOAD: AVG 0.328953 MAX 0.356479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29693 LOAD: AVG 0.328953 MAX 0.356479 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29693 LOAD: AVG 0.328953 MAX 0.34617 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29693 LDB: =============== DONE WITH MIGRATION ================ 29693 Info: useSync: 1 useProxySync: 0 PRESSURE: 41889000 288.32 251.483 103.701 251.483 66.9567 241.794 103.701 241.794 99.5789 GPRESSURE: 41889000 217.143 254.073 50.8 110.311 134.587 155.977 273.48 250.333 200.562 PRESSAVG: 41889000 -29.0829 19.1761 5.1172 19.1761 -15.8581 17.9922 5.1172 17.9922 -5.08629 GPRESSAVG: 41889000 -28.6371 20.7428 6.06376 20.9339 -16.961 17.6446 4.3813 19.1855 -3.65816 TIMING: 41889000 CPU: 29691.1, 0.00939841/step Wall: 29691.1, 0.00939841/step, 21.1751 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41889000 1882.0930 10472.0169 6905.5408 91.3587 -81472.7774 640.0611 0.0000 0.0000 24353.6945 -37128.0124 309.4899 -61481.7069 -36961.7541 309.8769 151.6187 184.0969 349812.4389 -16.6758 -16.4187 PRESSURE: 41889500 338.656 -173.875 -245.839 -173.875 100.188 -246.322 -245.839 -246.322 -420.984 GPRESSURE: 41889500 425.108 -135.836 -162.623 4.69498 -38.7169 -211.213 -175.969 -411.611 -238.176 PRESSAVG: 41889500 -44.7641 13.4863 16.5315 13.4863 1.09747 -65.4341 16.5315 -65.4341 -29.703 GPRESSAVG: 41889500 -45.7824 11.1863 15.3093 17.125 1.73264 -63.7172 16.5041 -64.1871 -29.4154 TIMING: 41889500 CPU: 29695.7, 0.0093053/step Wall: 29695.7, 0.0093053/step, 20.9641 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41889500 1960.9538 10411.0888 6890.1242 84.1518 -81697.3660 692.0411 0.0000 0.0000 24495.2626 -37163.7437 311.2890 -61659.0063 -36990.0137 309.7375 5.9534 49.4050 350944.7162 -24.4565 -24.4884 PRESSURE: 41890000 167.63 18.2224 -177.338 18.2224 -232.893 -179.677 -177.338 -179.677 500.263 GPRESSURE: 41890000 183.683 27.0985 -221.456 35.2303 -207.852 -197.169 -160.833 -108.022 509.878 PRESSAVG: 41890000 48.4871 12.9178 -26.9281 12.9178 -14.7255 0.497146 -26.9281 0.497146 1.54332 GPRESSAVG: 41890000 48.0461 13.3943 -26.6645 11.8431 -16.4329 0.042081 -25.2734 0.372288 0.347634 TIMING: 41890000 CPU: 29700.4, 0.00935231/step Wall: 29700.4, 0.00935231/step, 21.0687 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41890000 1870.8166 10395.0698 6898.1632 83.8773 -81422.3262 656.0284 0.0000 0.0000 24469.9845 -37048.3864 310.9677 -61518.3709 -36871.6803 310.3182 144.9998 161.9031 350126.1850 11.7683 10.6536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41890000 WRITING COORDINATES TO DCD FILE AT STEP 41890000 WRITING COORDINATES TO RESTART FILE AT STEP 41890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41890500 347.458 -232.522 286.828 -232.522 583.711 297.821 286.828 297.821 205.605 GPRESSURE: 41890500 155.276 -270.409 201.663 -123.175 540.832 112.263 391.657 294.254 422.122 PRESSAVG: 41890500 0.413079 25.0164 -10.9312 25.0164 -62.9157 31.589 -10.9312 31.589 -1.30358 GPRESSAVG: 41890500 -0.488933 25.3756 -12.4673 23.8379 -62.6849 30.5867 -10.0164 32.4029 -1.05312 TIMING: 41890500 CPU: 29705.1, 0.00932644/step Wall: 29705.1, 0.00932644/step, 21.0091 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41890500 1853.1884 10434.6430 6937.1247 90.9977 -81664.1695 865.5434 0.0000 0.0000 24545.1998 -36937.4725 311.9236 -61482.6723 -36752.8997 310.5745 378.9245 372.7434 349864.6838 -21.2687 -21.4090 LDB: ============= START OF LOAD BALANCING ============== 29707.5 LDB: ============== END OF LOAD BALANCING =============== 29707.5 LDB: =============== DONE WITH MIGRATION ================ 29707.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29707.9 LDB: Largest compute 1184 load 0.041723 is 12.7% of average load 0.327770 LDB: Average compute 0.011218 is 3.4% of average load 0.327770 LDB: TIME 29707.9 LOAD: AVG 0.32777 MAX 0.351332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29707.9 LOAD: AVG 0.32777 MAX 0.351332 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29707.9 LOAD: AVG 0.32777 MAX 0.345498 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29707.9 LDB: =============== DONE WITH MIGRATION ================ 29707.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41891000 -153.387 384.96 327.488 384.96 5.99376 -378.578 327.488 -378.578 -247.9 GPRESSURE: 41891000 -149.564 582.571 521.178 205.672 -25.9068 -352.586 221.176 -195.339 -185.185 PRESSAVG: 41891000 -15.2301 9.52507 -20.5217 9.52507 53.4359 0.980802 -20.5217 0.980802 14.0881 GPRESSAVG: 41891000 -15.2962 9.23856 -20.8847 11.0756 52.2423 3.38555 -20.7028 1.41913 12.5412 TIMING: 41891000 CPU: 29709.7, 0.00933964/step Wall: 29709.7, 0.00933964/step, 21.0375 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41891000 1903.1747 10621.5775 6902.8586 80.5831 -81156.6092 448.4787 0.0000 0.0000 24439.6824 -36760.2542 310.5827 -61199.9366 -36576.1193 310.7813 -131.7644 -120.2185 351332.4662 17.4313 16.4957 PRESSURE: 41891500 339.879 4.25464 190.346 4.25464 491.091 75.8565 190.346 75.8565 -191.655 GPRESSURE: 41891500 264.859 55.5734 99.6387 137.808 374.341 -19.365 179.486 98.4335 34.0738 PRESSAVG: 41891500 18.0112 24.035 -62.1302 24.035 -11.3669 10.6579 -62.1302 10.6579 -22.4485 GPRESSAVG: 41891500 18.0081 22.5409 -61.8015 25.1182 -11.9479 9.80167 -62.9889 12.6837 -22.1724 TIMING: 41891500 CPU: 29714.4, 0.00937594/step Wall: 29714.4, 0.00937594/step, 21.118 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41891500 1916.9555 10429.1453 6878.9457 80.5072 -81410.1603 611.1793 0.0000 0.0000 24570.6521 -36922.7752 312.2470 -61493.4274 -36730.0255 311.3685 213.1053 224.4244 349719.5130 -5.2681 -5.3707 PRESSURE: 41892000 33.6814 -218.135 -145.926 -218.135 -185.685 358.653 -145.926 358.653 186.766 GPRESSURE: 41892000 41.8354 -299.999 -245.831 -161.495 -105.106 317.215 -39.4079 238.494 217.1 PRESSAVG: 41892000 -18.9982 -12.1984 -15.5794 -12.1984 21.4737 4.04326 -15.5794 4.04326 5.48334 GPRESSAVG: 41892000 -18.0873 -10.8899 -15.7067 -13.1913 19.0368 4.54083 -16.5064 6.16106 3.5867 TIMING: 41892000 CPU: 29719.1, 0.00939503/step Wall: 29719.1, 0.00939503/step, 21.1597 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41892000 1912.0174 10541.4779 6873.0651 82.0280 -81361.3108 656.0427 0.0000 0.0000 24428.4239 -36868.2557 310.4396 -61296.6796 -36695.0696 309.9183 11.5872 51.2767 350773.4894 2.6530 1.5121 LDB: ============= START OF LOAD BALANCING ============== 29722.5 LDB: ============== END OF LOAD BALANCING =============== 29722.5 LDB: =============== DONE WITH MIGRATION ================ 29722.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29722.9 LDB: Largest compute 1316 load 0.040902 is 12.4% of average load 0.330638 LDB: Average compute 0.011270 is 3.4% of average load 0.330638 LDB: TIME 29722.9 LOAD: AVG 0.330638 MAX 0.353334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29722.9 LOAD: AVG 0.330638 MAX 0.353334 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29722.9 LOAD: AVG 0.330638 MAX 0.348589 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29722.9 LDB: =============== DONE WITH MIGRATION ================ 29722.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41892500 -32.8863 132.589 -150.956 132.589 -834.758 -211.913 -150.956 -211.913 -318.073 GPRESSURE: 41892500 123.375 92.0276 -283.59 99.2747 -789.951 -273.312 49.8336 -23.6963 -463.5 PRESSAVG: 41892500 12.2275 24.2433 15.2396 24.2433 28.613 -9.49305 15.2396 -9.49305 5.81187 GPRESSAVG: 41892500 13.3511 23.7749 13.5562 23.0831 30.7037 -11.7315 13.8299 -9.32283 5.23898 TIMING: 41892500 CPU: 29723.8, 0.00934672/step Wall: 29723.8, 0.00934672/step, 21.0496 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41892500 1984.4718 10432.8702 6878.3412 83.4588 -81365.5117 537.1109 0.0000 0.0000 24400.7871 -37048.4717 310.0884 -61449.2589 -36868.5347 311.2044 -395.2393 -376.6919 350849.7623 15.5508 16.4313 PRESSURE: 41893000 -217.512 -143.483 263.881 -143.483 -77.4383 -2.78607 263.881 -2.78607 264.717 GPRESSURE: 41893000 -105.795 -26.4536 346.231 -202.044 1.87938 -88.0218 4.67486 -0.985416 185.398 PRESSAVG: 41893000 14.0366 -90.1156 8.2244 -90.1156 -6.27559 38.8921 8.2244 38.8921 8.95699 GPRESSAVG: 41893000 14.4274 -89.1716 7.14644 -88.7116 -8.64637 40.1466 8.47334 41.7502 8.80361 TIMING: 41893000 CPU: 29728.4, 0.0092283/step Wall: 29728.4, 0.0092283/step, 20.7816 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41893000 1917.5956 10457.1334 6890.5629 89.5878 -81601.9696 690.5757 0.0000 0.0000 24340.6866 -37215.8277 309.3246 -61556.5143 -37038.5413 309.3213 -10.0781 27.1606 349187.1663 5.5727 4.8615 PRESSURE: 41893500 230.63 200.677 -9.41933 200.677 -256.089 -7.80224 -9.41933 -7.80224 209.759 GPRESSURE: 41893500 370.312 218.677 -177.159 235.618 -308.395 -312.474 154.876 35.5068 201.065 PRESSAVG: 41893500 34.9836 -7.77419 63.257 -7.77419 32.8842 -11.3468 63.257 -11.3468 4.28948 GPRESSAVG: 41893500 36.3648 -8.21846 61.9231 -7.81064 33.1452 -10.6274 64.518 -10.8718 1.98231 TIMING: 41893500 CPU: 29733.1, 0.00929326/step Wall: 29733.1, 0.00929326/step, 20.9266 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41893500 1876.2929 10290.3012 6910.9183 89.4479 -81446.8798 696.0183 0.0000 0.0000 24450.4859 -37133.4153 310.7200 -61583.9012 -36952.1183 309.6049 61.4334 87.6610 349186.0916 24.0524 23.8308 LDB: ============= START OF LOAD BALANCING ============== 29737.4 LDB: ============== END OF LOAD BALANCING =============== 29737.4 LDB: =============== DONE WITH MIGRATION ================ 29737.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29737.8 LDB: Largest compute 1084 load 0.041065 is 12.5% of average load 0.329028 LDB: Average compute 0.011230 is 3.4% of average load 0.329028 LDB: TIME 29737.8 LOAD: AVG 0.329028 MAX 0.353156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29737.8 LOAD: AVG 0.329028 MAX 0.353156 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29737.8 LOAD: AVG 0.329028 MAX 0.346761 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29737.8 LDB: =============== DONE WITH MIGRATION ================ 29737.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41894000 -219.936 -234.465 -112.683 -234.465 148.044 173.222 -112.683 173.222 108.404 GPRESSURE: 41894000 -275.136 -45.4705 -1.41096 -265.461 200.228 135.884 -146.189 128.743 177.07 PRESSAVG: 41894000 -31.598 30.5803 -16.2977 30.5803 8.08818 -19.7458 -16.2977 -19.7458 -31.8336 GPRESSAVG: 41894000 -33.7532 31.8627 -13.1337 31.1852 9.10366 -20.0145 -18.6282 -19.8375 -31.7638 TIMING: 41894000 CPU: 29737.7, 0.00935273/step Wall: 29737.7, 0.00935274/step, 21.0592 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41894000 1915.7901 10300.3289 6936.3025 97.1411 -81540.2624 772.4799 0.0000 0.0000 24493.6489 -37024.5711 311.2685 -61518.2199 -36852.2700 309.9058 12.1709 34.0542 351044.0918 -18.4478 -18.8044 PRESSURE: 41894500 -293.676 -151.184 351.631 -151.184 255.43 66.8986 351.631 66.8986 -239.614 GPRESSURE: 41894500 -259.404 -54.8245 407.737 -50.9966 149.261 126.115 292.593 116.294 -70.2532 PRESSAVG: 41894500 -95.8732 -4.44299 6.69292 -4.44299 30.0287 4.95205 6.69292 4.95205 9.78926 GPRESSAVG: 41894500 -93.8832 -5.00539 7.6631 -5.74414 30.1434 4.68317 8.37512 5.87828 7.91808 TIMING: 41894500 CPU: 29742.4, 0.00928026/step Wall: 29742.4, 0.00928026/step, 20.8948 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41894500 1964.4274 10424.4728 6935.2940 101.3292 -81567.7930 546.4736 0.0000 0.0000 24393.8876 -37201.9085 310.0007 -61595.7961 -37031.2423 310.0703 -92.6200 -60.1319 350487.4812 -18.6851 -18.6072 WRITING COORDINATES TO DCD FILE AT STEP 41895000 WRITING COORDINATES TO RESTART FILE AT STEP 41895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41895000 368.807 9.61059 339.121 9.61059 57.0581 -64.6086 339.121 -64.6086 -178.887 GPRESSURE: 41895000 440.713 85.7274 370.97 -64.1524 6.65937 -51.5985 167.133 121.609 -150.391 PRESSAVG: 41895000 -2.40874 -41.8916 -17.6278 -41.8916 54.4598 -6.6162 -17.6278 -6.6162 -3.24076 GPRESSAVG: 41895000 -3.296 -42.5714 -16.3081 -40.8783 55.1896 -7.61267 -16.574 -7.6537 -4.88323 TIMING: 41895000 CPU: 29747, 0.00928124/step Wall: 29747, 0.00928124/step, 20.8957 hours remaining, 3883.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41895000 1955.7756 10426.5428 6931.6069 71.5648 -81657.6198 656.0690 0.0000 0.0000 24610.2313 -37005.8294 312.7500 -61616.0607 -36830.8543 310.5233 82.3260 98.9937 349179.9514 16.2701 15.6701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41895000 LDB: ============= START OF LOAD BALANCING ============== 29752.3 LDB: ============== END OF LOAD BALANCING =============== 29752.3 LDB: =============== DONE WITH MIGRATION ================ 29752.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29752.7 LDB: Largest compute 3084 load 0.041021 is 12.4% of average load 0.330515 LDB: Average compute 0.011267 is 3.4% of average load 0.330515 LDB: TIME 29752.7 LOAD: AVG 0.330515 MAX 0.357009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29752.7 LOAD: AVG 0.330515 MAX 0.357009 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29752.7 LOAD: AVG 0.330515 MAX 0.347857 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29752.7 LDB: =============== DONE WITH MIGRATION ================ 29752.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41895500 -7.38524 299.112 -55.8098 299.112 -192.304 -141.758 -55.8098 -141.758 231.852 GPRESSURE: 41895500 -51.3404 291.004 -101.319 305.347 -253.789 -137.76 -176.342 -189.857 384.921 PRESSAVG: 41895500 -33.6253 -1.9828 17.6205 -1.9828 78.4595 -7.60061 17.6205 -7.60061 -24.536 GPRESSAVG: 41895500 -33.798 -2.71602 18.0555 -1.9402 77.6423 -8.52435 18.0661 -8.6778 -24.2427 TIMING: 41895500 CPU: 29751.7, 0.00931942/step Wall: 29751.7, 0.00931942/step, 20.9803 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41895500 1964.7054 10554.3428 6914.8833 94.6816 -81311.4532 557.1191 0.0000 0.0000 24338.2861 -36887.4351 309.2941 -61225.7212 -36712.0812 311.6948 10.7208 26.5970 349057.4475 6.7661 6.5339 PRESSURE: 41896000 -427.061 275.468 227.362 275.468 -6.00391 -135.457 227.362 -135.457 522.165 GPRESSURE: 41896000 -529.722 255.629 352.58 192.351 144.497 -138.125 220.159 -99.879 505.666 PRESSAVG: 41896000 -53.5957 17.5202 -13.687 17.5202 39.804 12.3101 -13.687 12.3101 7.3497 GPRESSAVG: 41896000 -54.855 14.6658 -14.5545 16.5326 39.0421 10.4501 -13.2292 13.2303 8.01737 TIMING: 41896000 CPU: 29756.3, 0.00924544/step Wall: 29756.3, 0.00924544/step, 20.8125 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41896000 1891.7596 10442.9099 6925.4023 84.9474 -81776.1192 697.5604 0.0000 0.0000 24376.8908 -37356.6489 309.7847 -61733.5397 -37178.3414 310.7900 29.6999 40.1473 350137.7153 -2.1473 -2.5985 PRESSURE: 41896500 -536.783 -252.266 -329.335 -252.266 -235.743 -151.471 -329.335 -151.471 289.942 GPRESSURE: 41896500 -303.377 -253.971 -328.093 -159.418 -288.132 -295.815 -244.596 -67.019 166.956 PRESSAVG: 41896500 51.8466 -42.6247 -8.89859 -42.6247 2.2812 -62.5485 -8.89859 -62.5485 32.8398 GPRESSAVG: 41896500 52.1583 -44.4449 -9.13567 -40.6096 2.15504 -59.7828 -9.89363 -63.1249 33.2068 TIMING: 41896500 CPU: 29760.9, 0.0092952/step Wall: 29760.9, 0.0092952/step, 20.9232 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41896500 1910.4304 10406.8523 6914.1161 95.6506 -81952.4838 877.5437 0.0000 0.0000 24569.1891 -37178.7016 312.2285 -61747.8907 -36994.8259 309.4121 -160.8612 -141.5176 350312.8221 28.9892 29.1734 LDB: ============= START OF LOAD BALANCING ============== 29767.1 LDB: ============== END OF LOAD BALANCING =============== 29767.1 LDB: =============== DONE WITH MIGRATION ================ 29767.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29767.5 LDB: Largest compute 3084 load 0.045003 is 13.7% of average load 0.329495 LDB: Average compute 0.011268 is 3.4% of average load 0.329495 LDB: TIME 29767.5 LOAD: AVG 0.329495 MAX 0.35551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29767.5 LOAD: AVG 0.329495 MAX 0.35551 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29767.5 LOAD: AVG 0.329495 MAX 0.347117 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29767.5 LDB: =============== DONE WITH MIGRATION ================ 29767.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41897000 464.585 0.864659 -29.8526 0.864659 149.624 -220.005 -29.8526 -220.005 543.37 GPRESSURE: 41897000 508.535 192.26 104.384 -160.549 182.184 -61.9322 -233.06 -55.8758 549.487 PRESSAVG: 41897000 -18.1955 32.8957 -11.9984 32.8957 7.01133 -12.3553 -11.9984 -12.3553 17.673 GPRESSAVG: 41897000 -18.9506 35.7936 -12.606 31.456 5.92903 -11.9982 -12.8526 -13.2939 18.6981 TIMING: 41897000 CPU: 29765.6, 0.00933379/step Wall: 29765.6, 0.00933379/step, 21.0088 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41897000 1861.7929 10432.8032 6944.0044 93.9927 -81893.1272 865.4929 0.0000 0.0000 24508.2932 -37186.7480 311.4546 -61695.0411 -37000.0580 309.9292 385.8597 413.4018 349461.7105 2.1629 1.8922 PRESSURE: 41897500 -135.081 -288.464 -167.979 -288.464 32.2385 274.633 -167.979 274.633 62.1828 GPRESSURE: 41897500 -31.7729 -75.1097 -77.1758 -283.065 25.7621 281.521 -291.646 293.789 48.327 PRESSAVG: 41897500 -3.24581 -23.5365 16.4677 -23.5365 -24.7624 23.6876 16.4677 23.6876 -13.2539 GPRESSAVG: 41897500 -1.44092 -25.3578 16.6931 -23.5208 -24.6986 24.1333 15.9007 23.3138 -13.3251 TIMING: 41897500 CPU: 29770.3, 0.00931417/step Wall: 29770.3, 0.00931417/step, 20.9634 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41897500 1897.1695 10403.1328 6907.9243 96.6894 -81516.1149 657.4818 0.0000 0.0000 24152.8508 -37400.8663 306.9376 -61553.7171 -37225.5961 308.1792 -13.5533 14.1054 351205.2251 -13.7540 -13.1549 PRESSURE: 41898000 -232.906 84.0994 115.216 84.0994 -1.34303 90.2782 115.216 90.2782 55.9211 GPRESSURE: 41898000 -337.32 142.356 99.9633 113.612 67.2029 -21.6844 121.103 179.779 105.258 PRESSAVG: 41898000 -4.94651 2.89914 21.5605 2.89914 -20.4567 -35.0738 21.5605 -35.0738 -12.3607 GPRESSAVG: 41898000 -5.7574 2.74245 22.7734 2.16177 -20.8272 -36.4517 19.8267 -34.3931 -11.2882 TIMING: 41898000 CPU: 29775, 0.00938749/step Wall: 29775, 0.00938749/step, 21.1271 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41898000 1898.0181 10487.8459 6909.6685 79.5572 -81822.0450 756.7885 0.0000 0.0000 24424.2011 -37265.9657 310.3859 -61690.1668 -37076.4716 308.6954 -59.4427 -54.9530 350033.3392 -12.5880 -12.6242 PRESSURE: 41898500 -494.971 -194.776 -33.6792 -194.776 -4.03504 75.6401 -33.6792 75.6401 -201.06 GPRESSURE: 41898500 -436.133 118.02 -12.6123 -100.765 -185.649 42.5314 70.3034 86.8106 -57.0331 PRESSAVG: 41898500 25.2011 -17.315 -38.1716 -17.315 74.587 -73.9029 -38.1716 -73.9029 -1.87566 GPRESSAVG: 41898500 26.6109 -16.3595 -37.3799 -18.9339 73.2369 -72.7131 -36.3215 -75.082 -1.25877 TIMING: 41898500 CPU: 29779.6, 0.00932275/step Wall: 29779.6, 0.00932275/step, 20.9801 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41898500 1890.3925 10417.2989 6916.9694 74.9881 -81416.1544 641.1505 0.0000 0.0000 24290.1867 -37185.1682 308.6829 -61475.3549 -37012.8688 309.9123 -233.3554 -226.2718 350693.9470 32.6375 32.8630 LDB: ============= START OF LOAD BALANCING ============== 29782.1 LDB: ============== END OF LOAD BALANCING =============== 29782.1 LDB: =============== DONE WITH MIGRATION ================ 29782.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29782.5 LDB: Largest compute 3084 load 0.043510 is 13.2% of average load 0.330093 LDB: Average compute 0.011251 is 3.4% of average load 0.330093 LDB: TIME 29782.5 LOAD: AVG 0.330093 MAX 0.362078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3883.39 MB LDB: TIME 29782.5 LOAD: AVG 0.330093 MAX 0.362078 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: TIME 29782.5 LOAD: AVG 0.330093 MAX 0.34803 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3883.39 MB LDB: ============== END OF LOAD BALANCING =============== 29782.5 LDB: =============== DONE WITH MIGRATION ================ 29782.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41899000 -154.151 -205.694 -179.212 -205.694 78.6613 89.2286 -179.212 89.2286 -495.174 GPRESSURE: 41899000 -81.6675 -80.8885 -107.511 -132.156 54.1467 88.6033 -123.562 32.2873 -513.795 PRESSAVG: 41899000 -2.34052 -19.5936 16.2269 -19.5936 26.6693 -30.0107 16.2269 -30.0107 -0.231436 GPRESSAVG: 41899000 -4.84201 -21.6925 15.9475 -19.8577 28.2688 -30.7724 17.043 -32.0509 -1.46793 TIMING: 41899000 CPU: 29784.3, 0.00928656/step Wall: 29784.3, 0.00928657/step, 20.8974 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41899000 1901.4669 10389.7321 6884.9960 88.7998 -81532.0535 678.8027 0.0000 0.0000 24455.5790 -37132.6770 310.7847 -61588.2560 -36945.7730 309.4785 -190.2212 -180.4385 349914.6431 8.0324 7.3196 PRESSURE: 41899500 -53.9605 209.486 157.37 209.486 142.284 -128.027 157.37 -128.027 266.306 GPRESSURE: 41899500 9.46325 258.921 219.284 244.031 270.464 -113.855 46.948 -180.199 172.816 PRESSAVG: 41899500 -85.4733 70.891 -45.7501 70.891 13.0467 -20.0365 -45.7501 -20.0365 21.072 GPRESSAVG: 41899500 -85.6617 71.545 -44.2371 69.262 11.5491 -21.6228 -46.0007 -19.2866 21.8448 TIMING: 41899500 CPU: 29788.9, 0.00934748/step Wall: 29788.9, 0.00934748/step, 21.0331 hours remaining, 3883.394531 MB of memory in use. ENERGY: 41899500 1876.7818 10464.8280 6819.6072 82.2702 -81286.1844 596.3464 0.0000 0.0000 24324.8151 -37121.5357 309.1229 -61446.3508 -36940.0763 309.4411 118.2101 150.9142 350129.5605 -17.1182 -17.4226 WRITING COORDINATES TO DCD FILE AT STEP 41900000 WRITING COORDINATES TO RESTART FILE AT STEP 41900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41900000 -198.475 -189.885 -164.631 -189.885 -218.426 306.158 -164.631 306.158 262.059 GPRESSURE: 41900000 -196.653 -95.1396 -78.0683 -107.451 -200.163 437.243 -276.619 382.507 390.819 PRESSAVG: 41900000 -47.6062 25.7241 -61.8624 25.7241 82.138 -30.5278 -61.8624 -30.5278 26.0637 GPRESSAVG: 41900000 -46.3913 24.0511 -60.5673 26.8788 80.6832 -29.2431 -61.5815 -30.3264 26.7562 TIMING: 41900000 CPU: 29793.6, 0.00933938/step Wall: 29793.6, 0.00933938/step, 21.0136 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41900000 1942.4262 10385.6302 6933.7971 94.2481 -81355.0585 533.2106 0.0000 0.0000 24615.9145 -36849.8318 312.8222 -61465.7462 -36673.3564 311.0632 -51.6139 -1.9988 350307.0607 20.1985 20.3494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41900000 LDB: ============= START OF LOAD BALANCING ============== 29797 LDB: ============== END OF LOAD BALANCING =============== 29797 LDB: =============== DONE WITH MIGRATION ================ 29797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29797.4 LDB: Largest compute 3084 load 0.041951 is 12.8% of average load 0.328783 LDB: Average compute 0.011247 is 3.4% of average load 0.328783 LDB: TIME 29797.4 LOAD: AVG 0.328783 MAX 0.358147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29797.4 LOAD: AVG 0.328783 MAX 0.358147 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29797.4 LOAD: AVG 0.328783 MAX 0.345909 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29797.4 LDB: =============== DONE WITH MIGRATION ================ 29797.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41900500 -180.622 -78.7039 41.5724 -78.7039 222.824 71.9173 41.5724 71.9173 -41.4051 GPRESSURE: 41900500 -156.872 -86.707 60.8294 -198.547 281.798 68.5682 -119.349 66.8008 -105.003 PRESSAVG: 41900500 -27.6065 -19.5741 -39.922 -19.5741 75.195 -2.33419 -39.922 -2.33419 3.80612 GPRESSAVG: 41900500 -27.3956 -19.0988 -38.337 -18.6967 73.755 -2.75053 -40.5975 -1.92004 4.1693 TIMING: 41900500 CPU: 29798.3, 0.00930891/step Wall: 29798.3, 0.00930891/step, 20.9438 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41900500 1914.2365 10452.3389 6881.0140 90.8522 -81390.4495 716.6563 0.0000 0.0000 24473.7346 -36861.6171 311.0154 -61335.3517 -36691.5518 311.4596 0.2657 6.6409 350948.3580 17.1315 16.8429 PRESSURE: 41901000 702.444 -32.8353 104.621 -32.8353 -142.217 281.249 104.621 281.249 633.332 GPRESSURE: 41901000 539.254 15.1487 335.996 12.7295 208.283 252.675 112.711 257.193 483.606 PRESSAVG: 41901000 41.4058 36.5898 -42.6671 36.5898 -34.2311 -40.4592 -42.6671 -40.4592 29.3951 GPRESSAVG: 41901000 41.1644 35.6048 -41.2666 36.5867 -35.1831 -39.9782 -43.4982 -42.7777 28.8769 TIMING: 41901000 CPU: 29802.9, 0.00925533/step Wall: 29802.9, 0.00925533/step, 20.8219 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41901000 1901.1192 10438.5500 6853.0073 77.8824 -80937.5759 464.6813 0.0000 0.0000 24349.2185 -36853.1171 309.4330 -61202.3357 -36675.2980 310.9215 397.8529 410.3810 349672.2659 12.1899 11.6194 PRESSURE: 41901500 -230.361 94.1339 -511.138 94.1339 -493.441 -4.68719 -511.138 -4.68719 305.702 GPRESSURE: 41901500 -296.137 102.851 -503.031 184.461 -288.712 -60.3179 -554.385 -141.649 247.256 PRESSAVG: 41901500 -11.4731 13.022 17.5361 13.022 -16.6843 -12.4393 17.5361 -12.4393 5.83519 GPRESSAVG: 41901500 -11.1686 12.1186 17.8178 15.7286 -16.6445 -12.78 17.113 -14.4204 5.80947 TIMING: 41901500 CPU: 29807.5, 0.00930231/step Wall: 29807.5, 0.00930231/step, 20.9263 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41901500 1955.9573 10430.5561 6913.3579 87.5402 -81556.8815 773.1045 0.0000 0.0000 24470.5281 -36925.8375 310.9747 -61396.3656 -36745.0278 310.8295 -139.3668 -112.5311 351588.0003 -7.4407 -7.3345 LDB: ============= START OF LOAD BALANCING ============== 29811.9 LDB: ============== END OF LOAD BALANCING =============== 29811.9 LDB: =============== DONE WITH MIGRATION ================ 29811.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29812.2 LDB: Largest compute 1140 load 0.039708 is 12.0% of average load 0.329560 LDB: Average compute 0.011270 is 3.4% of average load 0.329560 LDB: TIME 29812.2 LOAD: AVG 0.32956 MAX 0.35393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29812.2 LOAD: AVG 0.32956 MAX 0.35393 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29812.2 LOAD: AVG 0.32956 MAX 0.345847 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29812.2 LDB: =============== DONE WITH MIGRATION ================ 29812.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41902000 -13.4801 -219.63 66.1964 -219.63 -400.507 -8.15613 66.1964 -8.15613 -190.847 GPRESSURE: 41902000 -45.0054 -51.0682 -160.634 -374.213 -346.22 -7.89493 -27.148 -39.4506 -162.085 PRESSAVG: 41902000 5.29056 40.0369 -21.5085 40.0369 3.32932 25.0991 -21.5085 25.0991 7.32707 GPRESSAVG: 41902000 8.51029 41.9088 -19.6953 39.517 3.39872 25.8613 -23.3999 24.724 6.29174 TIMING: 41902000 CPU: 29812.2, 0.00927505/step Wall: 29812.2, 0.00927505/step, 20.8637 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41902000 1923.2219 10464.6784 6890.2881 86.0601 -81465.4745 684.0858 0.0000 0.0000 24526.4637 -36890.6767 311.6855 -61417.1403 -36717.1059 310.7740 -201.6113 -184.4369 350659.3015 5.3157 6.0669 PRESSURE: 41902500 -44.2581 -53.6253 -9.06897 -53.6253 -439.062 -152.103 -9.06897 -152.103 56.7229 GPRESSURE: 41902500 -44.0673 18.1373 -72.5517 -60.1344 -352.698 -137.569 -119.721 -202.995 51.3559 PRESSAVG: 41902500 -33.697 32.56 23.8561 32.56 31.3454 -17.6145 23.8561 -17.6145 39.5607 GPRESSAVG: 41902500 -33.516 33.5889 25.4864 34.0082 29.9988 -17.0966 23.6459 -17.4303 39.7718 TIMING: 41902500 CPU: 29816.8, 0.00933317/step Wall: 29816.8, 0.00933317/step, 20.9931 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41902500 1871.2249 10368.8415 6858.7679 75.9135 -81597.6578 643.6195 0.0000 0.0000 24409.6989 -37369.5915 310.2016 -61779.2904 -37194.1344 310.0740 -142.1990 -115.1363 349989.9619 12.4030 12.0849 PRESSURE: 41903000 -49.5126 72.8108 -1.8264 72.8108 -276.375 -185.237 -1.8264 -185.237 241.155 GPRESSURE: 41903000 95.7717 107.006 -97.9363 133.575 -251.813 -236.224 -25.8384 -42.7027 144.588 PRESSAVG: 41903000 2.14785 -1.88541 -7.39368 -1.88541 24.9224 14.1766 -7.39368 14.1766 17.8602 GPRESSAVG: 41903000 2.27226 -3.33754 -8.7909 -0.458173 25.1874 13.9417 -4.80928 14.0661 16.8135 TIMING: 41903000 CPU: 29821.5, 0.00933509/step Wall: 29821.5, 0.00933509/step, 20.9962 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41903000 1881.8353 10415.6232 6841.7242 91.2035 -81590.9722 608.4147 0.0000 0.0000 24490.3315 -37261.8398 311.2263 -61752.1713 -37086.3609 309.3216 -28.2442 -3.8178 348890.2937 14.9768 14.7577 LDB: ============= START OF LOAD BALANCING ============== 29826.8 LDB: ============== END OF LOAD BALANCING =============== 29826.8 LDB: =============== DONE WITH MIGRATION ================ 29826.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29827.2 LDB: Largest compute 3084 load 0.042984 is 13.1% of average load 0.328669 LDB: Average compute 0.011263 is 3.4% of average load 0.328669 LDB: TIME 29827.2 LOAD: AVG 0.328669 MAX 0.353661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29827.2 LOAD: AVG 0.328669 MAX 0.353661 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29827.2 LOAD: AVG 0.328669 MAX 0.346449 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29827.2 LDB: =============== DONE WITH MIGRATION ================ 29827.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41903500 -360.667 -75.7073 190.185 -75.7073 -654.593 31.6068 190.185 31.6068 -218.732 GPRESSURE: 41903500 -311.289 -6.93626 273.819 -447.522 -590.087 21.1719 219.078 27.0606 -270.201 PRESSAVG: 41903500 1.74051 66.1018 -21.3123 66.1018 18.5206 39.4722 -21.3123 39.4722 -5.87832 GPRESSAVG: 41903500 0.104097 68.6169 -19.7056 64.2935 18.793 39.3392 -27.0708 39.3124 -4.8942 TIMING: 41903500 CPU: 29826.2, 0.00938612/step Wall: 29826.2, 0.00938612/step, 21.1096 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41903500 1952.2418 10412.4599 6896.4678 81.8722 -81559.4784 675.1514 0.0000 0.0000 24149.7499 -37391.5355 306.8982 -61541.2854 -37224.9275 309.1204 -411.3307 -390.5257 350538.0174 4.7943 4.6676 PRESSURE: 41904000 -560.03 159.593 -538.928 159.593 -124.413 -162.458 -538.928 -162.458 458.103 GPRESSURE: 41904000 -452.194 86.2063 -537.414 124.539 -120.119 -159.508 -547.562 -120.223 394.517 PRESSAVG: 41904000 5.68447 16.6313 -44.9034 16.6313 -3.20749 28.8982 -44.9034 28.8982 1.60597 GPRESSAVG: 41904000 5.58848 17.6494 -44.9927 18.3055 -3.20027 27.8326 -44.2465 29.9653 2.8942 TIMING: 41904000 CPU: 29830.8, 0.00927548/step Wall: 29830.8, 0.00927548/step, 20.8595 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41904000 1881.2181 10414.9729 6878.4953 81.8145 -81490.6950 522.0569 0.0000 0.0000 24463.3746 -37248.7626 310.8837 -61712.1372 -37070.2533 308.3576 -75.4466 -59.2656 350212.9430 1.3610 1.7608 PRESSURE: 41904500 2.72786 -92.7975 61.0217 -92.7975 -333.35 342.689 61.0217 342.689 -108.14 GPRESSURE: 41904500 33.459 -72.2253 103.469 -114.715 -325.788 295.949 40.2253 300.696 -140.01 PRESSAVG: 41904500 -15.1185 32.0024 58.3156 32.0024 39.7363 -5.69272 58.3156 -5.69272 -1.9764 GPRESSAVG: 41904500 -13.9109 33.3357 55.8289 32.5556 39.7543 -6.79127 57.0124 -6.64893 -1.58461 TIMING: 41904500 CPU: 29835.5, 0.00924154/step Wall: 29835.5, 0.00924154/step, 20.7819 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41904500 1917.5827 10554.3681 6974.8799 84.7525 -81243.0674 469.2129 0.0000 0.0000 24271.7896 -36970.4818 308.4491 -61242.2713 -36789.9245 310.0153 -146.2539 -144.1129 349844.7134 7.5472 8.0863 LDB: ============= START OF LOAD BALANCING ============== 29841.7 LDB: ============== END OF LOAD BALANCING =============== 29841.7 LDB: =============== DONE WITH MIGRATION ================ 29841.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29842 LDB: Largest compute 732 load 0.039510 is 12.0% of average load 0.330295 LDB: Average compute 0.011249 is 3.4% of average load 0.330295 LDB: TIME 29842 LOAD: AVG 0.330295 MAX 0.357828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29842 LOAD: AVG 0.330295 MAX 0.357828 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29842 LOAD: AVG 0.330295 MAX 0.346336 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29842 LDB: =============== DONE WITH MIGRATION ================ 29842 Info: useSync: 1 useProxySync: 0 PRESSURE: 41905000 -194.204 227.874 200.754 227.874 150.709 -61.133 200.754 -61.133 497.536 GPRESSURE: 41905000 -23.7743 81.9784 153.588 217.278 149.477 -173.515 143.591 -17.4575 367.943 PRESSAVG: 41905000 -4.60795 -25.5045 2.88759 -25.5045 2.20352 -8.57545 2.88759 -8.57545 -11.3039 GPRESSAVG: 41905000 -6.44049 -25.6511 2.96812 -26.3843 2.56322 -10.206 1.97817 -10.0552 -11.5156 TIMING: 41905000 CPU: 29840.1, 0.00934169/step Wall: 29840.1, 0.00934169/step, 21.0058 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41905000 1926.7292 10435.3205 6892.6634 93.5693 -81422.8065 670.8675 0.0000 0.0000 24197.2283 -37206.4283 307.5015 -61403.6566 -37033.7514 310.0597 151.3470 164.5485 350230.1863 -4.5695 -5.1309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41905000 WRITING COORDINATES TO DCD FILE AT STEP 41905000 WRITING COORDINATES TO RESTART FILE AT STEP 41905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41905500 25.6678 91.844 185.745 91.844 -102.869 341.406 185.745 341.406 436.146 GPRESSURE: 41905500 -59.8949 9.15841 55.6724 88.4057 81.3451 280.374 88.5806 323.029 357.633 PRESSAVG: 41905500 -54.911 14.3687 36.2982 14.3687 35.9616 28.5469 36.2982 28.5469 11.024 GPRESSAVG: 41905500 -54.5557 15.8298 36.9424 13.1004 36.2285 28.6055 35.0432 30.2227 11.5921 TIMING: 41905500 CPU: 29844.8, 0.00939253/step Wall: 29844.8, 0.00939253/step, 21.1188 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41905500 1917.5331 10475.3895 6873.2289 80.0289 -81635.2292 837.6946 0.0000 0.0000 24518.4908 -36932.8633 311.5842 -61451.3541 -36757.1507 310.5261 119.6485 126.3611 349624.9991 -2.6418 -2.2451 PRESSURE: 41906000 160.909 11.6424 8.54308 11.6424 -44.7699 -157.23 8.54308 -157.23 382.348 GPRESSURE: 41906000 169.709 35.721 17.9908 -60.0022 -42.5211 -157.195 -303.474 -156.665 465.091 PRESSAVG: 41906000 25.5598 -4.94209 -4.60291 -4.94209 14.7448 -39.8058 -4.60291 -39.8058 -4.08324 GPRESSAVG: 41906000 25.8275 -3.46104 -6.21205 -5.06682 16.8197 -39.5643 -4.56698 -39.6563 -3.23954 TIMING: 41906000 CPU: 29849.5, 0.0094031/step Wall: 29849.5, 0.0094031/step, 21.1413 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41906000 1942.3420 10535.3580 6929.2824 80.9955 -81474.1126 701.1214 0.0000 0.0000 24288.2572 -36996.7561 308.6583 -61285.0133 -36823.1790 309.6196 166.1625 197.4264 349780.6241 12.0738 13.1359 PRESSURE: 41906500 -863.21 16.3721 55.4066 16.3721 -114.114 144.579 55.4066 144.579 -230.032 GPRESSURE: 41906500 -808.116 83.7965 90.8608 250.499 -187.024 -32.5996 -48.5165 315.978 -140.314 PRESSAVG: 41906500 -37.6706 -1.89938 -3.05538 -1.89938 35.1903 -73.2003 -3.05538 -73.2003 -31.8741 GPRESSAVG: 41906500 -38.3003 -1.37242 -2.29459 -1.65312 36.1184 -72.1306 -2.68058 -72.4063 -33.0216 TIMING: 41906500 CPU: 29854.2, 0.00931739/step Wall: 29854.2, 0.00931739/step, 20.9473 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41906500 1925.9344 10378.8321 6882.1593 95.7202 -81335.8585 449.4474 0.0000 0.0000 24543.8362 -37059.9288 311.9063 -61603.7649 -36892.5186 310.3602 -402.4519 -378.4844 350102.9047 -11.4515 -11.7345 LDB: ============= START OF LOAD BALANCING ============== 29856.7 LDB: ============== END OF LOAD BALANCING =============== 29856.7 LDB: =============== DONE WITH MIGRATION ================ 29856.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29857 LDB: Largest compute 1404 load 0.041734 is 12.7% of average load 0.329619 LDB: Average compute 0.011263 is 3.4% of average load 0.329619 LDB: TIME 29857 LOAD: AVG 0.329619 MAX 0.356475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29857 LOAD: AVG 0.329619 MAX 0.356475 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29857 LOAD: AVG 0.329619 MAX 0.347413 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29857 LDB: =============== DONE WITH MIGRATION ================ 29857 Info: useSync: 1 useProxySync: 0 PRESSURE: 41907000 333.939 30.2118 91.5021 30.2118 225.249 -244.176 91.5021 -244.176 -39.265 GPRESSURE: 41907000 248.576 -64.0587 -100.728 130.465 400.505 -189.237 223.443 -167.056 -9.3723 PRESSAVG: 41907000 -28.6846 -14.7473 -34.3585 -14.7473 28.7189 -9.62572 -34.3585 -9.62572 -0.28309 GPRESSAVG: 41907000 -30.81 -16.522 -34.5128 -14.0121 26.4238 -9.79747 -32.2239 -10.5344 -0.628265 TIMING: 41907000 CPU: 29858.8, 0.00927494/step Wall: 29858.8, 0.00927494/step, 20.8506 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41907000 1906.2388 10433.3297 6888.8567 90.5489 -81336.0646 559.4240 0.0000 0.0000 24401.9882 -37055.6782 310.1036 -61457.6665 -36876.0954 310.2058 173.3075 213.2364 350414.5402 -0.0829 -1.6715 PRESSURE: 41907500 -407.316 -12.703 -87.4919 -12.703 282.926 96.287 -87.4919 96.287 -389.57 GPRESSURE: 41907500 -270.462 -100.651 -212.603 -4.01148 193.453 -99.4136 21.2651 -102.36 -394.522 PRESSAVG: 41907500 17.3492 -19.8476 -15.7675 -19.8476 -1.14294 -33.0671 -15.7675 -33.0671 -17.6617 GPRESSAVG: 41907500 19.0059 -17.3479 -15.802 -20.0746 -1.41785 -33.5977 -16.5422 -33.6861 -17.4399 TIMING: 41907500 CPU: 29863.5, 0.00928189/step Wall: 29863.5, 0.00928189/step, 20.8649 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41907500 1910.8554 10475.7840 6905.1101 78.1035 -81392.0728 505.6621 0.0000 0.0000 24406.1980 -37110.3597 310.1571 -61516.5577 -36933.2757 309.0236 -171.3201 -157.1770 350442.0960 -0.4851 0.0494 PRESSURE: 41908000 -70.7288 356.884 221.059 356.884 -285.913 -298.171 221.059 -298.171 -209.231 GPRESSURE: 41908000 -102.762 82.4752 297.36 273.918 -292.265 -223.859 336.865 -144.741 -112.841 PRESSAVG: 41908000 -37.1374 40.4693 38.4272 40.4693 16.9606 -19.6831 38.4272 -19.6831 -1.99495 GPRESSAVG: 41908000 -37.0968 41.505 37.3008 40.5552 14.967 -17.7628 36.3876 -19.3037 -2.28994 TIMING: 41908000 CPU: 29868.1, 0.00928607/step Wall: 29868.1, 0.00928607/step, 20.873 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41908000 1894.2314 10436.6744 6900.6022 97.4578 -81081.5591 500.7403 0.0000 0.0000 24517.3272 -36734.5259 311.5694 -61251.8530 -36565.6825 310.7517 -188.6243 -169.2891 351405.2765 -7.3906 -8.1399 LDB: ============= START OF LOAD BALANCING ============== 29871.5 LDB: ============== END OF LOAD BALANCING =============== 29871.5 LDB: =============== DONE WITH MIGRATION ================ 29871.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29871.9 LDB: Largest compute 1074 load 0.040720 is 12.3% of average load 0.329938 LDB: Average compute 0.011230 is 3.4% of average load 0.329938 LDB: TIME 29871.9 LOAD: AVG 0.329938 MAX 0.360549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29871.9 LOAD: AVG 0.329938 MAX 0.360549 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29871.9 LOAD: AVG 0.329938 MAX 0.347325 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29871.9 LDB: =============== DONE WITH MIGRATION ================ 29871.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41908500 350.974 203.474 130.598 203.474 -2.04888 -106.336 130.598 -106.336 -224 GPRESSURE: 41908500 382.107 96.8351 228.974 87.4082 -103.632 -126.651 244.077 26.1825 -95.7539 PRESSAVG: 41908500 -15.7332 44.0031 3.40249 44.0031 -52.1733 2.71541 3.40249 2.71541 -18.3104 GPRESSAVG: 41908500 -16.0937 44.91 2.86069 43.8833 -50.6989 2.45755 4.9821 3.91566 -17.7368 TIMING: 41908500 CPU: 29872.8, 0.0093016/step Wall: 29872.8, 0.00930159/step, 20.9066 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41908500 1932.8031 10525.5370 6867.1725 94.8184 -81458.7940 553.1495 0.0000 0.0000 24354.3219 -37130.9917 309.4979 -61485.3135 -36953.6352 310.7843 41.6414 60.9071 350199.5203 -28.7390 -28.1765 PRESSURE: 41909000 316.19 417.612 198.36 417.612 -56.1118 -4.4353 198.36 -4.4353 -86.8071 GPRESSURE: 41909000 348.267 292.375 74.9064 465.654 -90.4724 29.429 111.54 -45.54 -43.7945 PRESSAVG: 41909000 -7.19375 101.154 -32.0797 101.154 28.3788 43.3585 -32.0797 43.3585 6.44301 GPRESSAVG: 41909000 -8.62587 101.9 -32.0923 102.319 28.6263 43.785 -33.53 45.1343 7.5378 TIMING: 41909000 CPU: 29877.4, 0.00930858/step Wall: 29877.4, 0.00930859/step, 20.921 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41909000 1950.2786 10462.2057 6883.1123 90.9193 -81614.8634 667.9104 0.0000 0.0000 24541.1139 -37019.3233 311.8717 -61560.4372 -36847.0237 310.5444 57.7570 71.3332 349970.0576 9.2094 9.1794 PRESSURE: 41909500 -106.766 437.037 -107.093 437.037 137.987 -85.0684 -107.093 -85.0684 362.437 GPRESSURE: 41909500 -71.3695 384.419 93.3453 359.684 142.152 -16.2414 -227.643 -85.1932 406.512 PRESSAVG: 41909500 -15.398 45.5356 -5.66912 45.5356 11.5313 -3.53849 -5.66912 -3.53849 24.8327 GPRESSAVG: 41909500 -14.1802 44.3871 -5.0685 44.796 11.8679 -2.15051 -6.8856 -1.70074 25.4012 TIMING: 41909500 CPU: 29882.1, 0.00936426/step Wall: 29882.1, 0.00936426/step, 21.0449 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41909500 1894.5557 10347.6827 6843.1793 84.9428 -81429.3594 534.8151 0.0000 0.0000 24301.8746 -37422.3091 308.8314 -61724.1837 -37248.9524 308.8340 131.2195 159.0981 349090.0305 6.9887 7.6963 LDB: ============= START OF LOAD BALANCING ============== 29886.5 LDB: ============== END OF LOAD BALANCING =============== 29886.5 LDB: =============== DONE WITH MIGRATION ================ 29886.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29886.8 LDB: Largest compute 3320 load 0.041810 is 12.7% of average load 0.329934 LDB: Average compute 0.011257 is 3.4% of average load 0.329934 LDB: TIME 29886.8 LOAD: AVG 0.329934 MAX 0.365161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29886.8 LOAD: AVG 0.329934 MAX 0.365161 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29886.8 LOAD: AVG 0.329934 MAX 0.347315 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29886.8 LDB: =============== DONE WITH MIGRATION ================ 29886.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41910000 WRITING COORDINATES TO RESTART FILE AT STEP 41910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41910000 473.043 167.33 -71.2144 167.33 708.851 -253.213 -71.2144 -253.213 733.678 GPRESSURE: 41910000 424.731 92.0171 -124.007 302.393 736.736 -121.869 -30.1276 -334.543 787.297 PRESSAVG: 41910000 14.0982 23.0936 28.1133 23.0936 3.78984 -28.9515 28.1133 -28.9515 -26.7401 GPRESSAVG: 41910000 15.3218 25.097 29.0847 22.4409 4.63217 -28.8835 26.7137 -30.9878 -27.2743 TIMING: 41910000 CPU: 29886.8, 0.00938436/step Wall: 29886.8, 0.00938436/step, 21.0887 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41910000 1866.9602 10402.9821 6986.2808 86.5866 -81548.7939 714.4511 0.0000 0.0000 24566.5600 -36924.9732 312.1950 -61491.5332 -36752.6573 309.2759 638.5238 649.5883 349953.5553 -2.9507 -2.4401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41910000 PRESSURE: 41910500 288.925 161.183 -192.587 161.183 80.9282 108.828 -192.587 108.828 -401.185 GPRESSURE: 41910500 296.919 155.508 -30.9737 -86.8995 11.2607 102.231 -194.6 190.958 -342.889 PRESSAVG: 41910500 46.4685 53.7574 10.8043 53.7574 -21.9296 87.948 10.8043 87.948 -5.89821 GPRESSAVG: 41910500 45.9129 52.2957 9.61584 52.2688 -23.7547 91.7093 9.96391 88.2346 -5.27856 TIMING: 41910500 CPU: 29891.4, 0.00926162/step Wall: 29891.4, 0.00926162/step, 20.8116 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41910500 1903.1841 10537.2363 6946.6953 85.1405 -81436.1197 609.3489 0.0000 0.0000 24300.4888 -37054.0256 308.8138 -61354.5145 -36879.6282 309.4900 -10.4438 -11.5697 350178.9019 6.2136 5.6266 PRESSURE: 41911000 574.472 91.6677 -300.921 91.6677 -729.517 66.8441 -300.921 66.8441 -576.714 GPRESSURE: 41911000 396.465 234.023 -277.387 93.4073 -697.615 149.321 -289.134 -62.4962 -344.536 PRESSAVG: 41911000 2.87623 81.4319 0.293526 81.4319 -11.6087 -13.3831 0.293526 -13.3831 7.77816 GPRESSAVG: 41911000 3.74383 81.8061 2.63694 82.2195 -10.2414 -14.6359 0.64914 -11.791 9.66624 TIMING: 41911000 CPU: 29896.1, 0.00926747/step Wall: 29896.1, 0.00926747/step, 20.8235 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41911000 1967.8377 10418.2715 6912.5219 100.8028 -81339.8356 335.8077 0.0000 0.0000 24335.6411 -37268.9530 309.2605 -61604.5942 -37095.2073 309.8448 -243.9197 -215.2287 348513.7998 -0.3181 1.0562 LDB: ============= START OF LOAD BALANCING ============== 29901.3 LDB: ============== END OF LOAD BALANCING =============== 29901.3 LDB: =============== DONE WITH MIGRATION ================ 29901.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29901.7 LDB: Largest compute 1074 load 0.042320 is 12.8% of average load 0.330647 LDB: Average compute 0.011277 is 3.4% of average load 0.330647 LDB: TIME 29901.7 LOAD: AVG 0.330647 MAX 0.354073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29901.7 LOAD: AVG 0.330647 MAX 0.354073 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29901.7 LOAD: AVG 0.330647 MAX 0.348384 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29901.7 LDB: =============== DONE WITH MIGRATION ================ 29901.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41911500 -687.015 106.458 -118.495 106.458 -292.878 -40.5713 -118.495 -40.5713 112.758 GPRESSURE: 41911500 -524.936 5.02866 -291.918 153.587 -316.931 -230.771 -28.2741 -41.9461 80.3327 PRESSAVG: 41911500 -8.44691 18.491 -37.7456 18.491 -25.3475 40.9021 -37.7456 40.9021 -10.2136 GPRESSAVG: 41911500 -6.76361 17.6033 -39.9028 19.1264 -25.0225 40.7809 -37.6362 40.1 -8.86454 TIMING: 41911500 CPU: 29900.7, 0.00926319/step Wall: 29900.7, 0.00926319/step, 20.8126 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41911500 1928.5194 10438.5364 6900.2946 98.7439 -81224.7357 309.0070 0.0000 0.0000 24554.6187 -36995.0157 312.0433 -61549.6343 -36815.6368 309.2522 -289.0450 -253.8446 350072.3743 -14.6693 -13.5502 PRESSURE: 41912000 267.487 71.0442 -405.056 71.0442 103.102 195.097 -405.056 195.097 243.301 GPRESSURE: 41912000 278.265 26.8394 -293.543 -49.5474 167.796 263.239 -458.769 294.762 219.099 PRESSAVG: 41912000 18.8233 56.9703 -64.8603 56.9703 -38.4688 -16.6086 -64.8603 -16.6086 15.1758 GPRESSAVG: 41912000 19.5067 54.4608 -64.983 55.8394 -39.1869 -15.0692 -63.8382 -16.2372 16.6749 TIMING: 41912000 CPU: 29905.3, 0.00928177/step Wall: 29905.3, 0.00928177/step, 20.853 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41912000 1873.6734 10386.2643 6922.7993 102.3125 -81526.8039 753.4942 0.0000 0.0000 24488.0589 -37000.2012 311.1974 -61488.2601 -36820.5843 310.9114 204.6297 221.7199 350017.8248 -1.4899 -1.0018 PRESSURE: 41912500 -260.969 -44.4935 -52.0282 -44.4935 -495.511 107.21 -52.0282 107.21 40.8315 GPRESSURE: 41912500 -243.885 -29.3962 -129.069 -206.894 -443.638 66.1172 -86.317 -25.6055 40.5938 PRESSAVG: 41912500 -23.9973 12.3956 -24.6965 12.3956 8.03797 -27.8014 -24.6965 -27.8014 -10.9294 GPRESSAVG: 41912500 -25.5568 11.3975 -22.7051 12.0443 8.25532 -28.5636 -23.1646 -30.3361 -10.8694 TIMING: 41912500 CPU: 29910, 0.00928626/step Wall: 29910, 0.00928626/step, 20.8618 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41912500 1885.3345 10346.4924 6913.7143 85.7579 -81309.2650 609.6383 0.0000 0.0000 24416.0374 -37052.2903 310.2822 -61468.3277 -36876.1376 309.8941 -238.5494 -215.6432 350383.8238 -8.9629 -9.3903 LDB: ============= START OF LOAD BALANCING ============== 29916.1 LDB: ============== END OF LOAD BALANCING =============== 29916.1 LDB: =============== DONE WITH MIGRATION ================ 29916.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29916.5 LDB: Largest compute 3020 load 0.040854 is 12.4% of average load 0.329120 LDB: Average compute 0.011273 is 3.4% of average load 0.329120 LDB: TIME 29916.5 LOAD: AVG 0.32912 MAX 0.350422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29916.5 LOAD: AVG 0.32912 MAX 0.350422 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29916.5 LOAD: AVG 0.32912 MAX 0.34662 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29916.5 LDB: =============== DONE WITH MIGRATION ================ 29916.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41913000 -142.421 5.63729 50.2569 5.63729 -470.476 -236.827 50.2569 -236.827 -485.14 GPRESSURE: 41913000 -186.911 129.896 -42.1942 140.19 -294.372 -95.5422 117.998 -216.554 -565.075 PRESSAVG: 41913000 -6.40622 31.8845 -46.4329 31.8845 28.7463 -1.29497 -46.4329 -1.29497 35.1435 GPRESSAVG: 41913000 -7.25798 33.388 -44.1955 29.0283 29.4651 -0.910113 -48.9696 0.14094 34.2601 TIMING: 41913000 CPU: 29914.6, 0.00927782/step Wall: 29914.6, 0.00927782/step, 20.8416 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41913000 1859.7869 10404.8356 6929.2847 92.2931 -81106.1314 259.4521 0.0000 0.0000 24443.2105 -37117.2686 310.6275 -61560.4791 -36927.3268 310.2193 -366.0125 -348.7858 350715.3873 19.1612 18.8224 PRESSURE: 41913500 -95.5484 46.6285 207.095 46.6285 362.812 -104.619 207.095 -104.619 138.076 GPRESSURE: 41913500 -149.767 -128.091 176.709 97.8157 374.281 -107.896 274.924 -89.8481 144.492 PRESSAVG: 41913500 36.89 -6.26509 -51.527 -6.26509 34.2631 -60.5516 -51.527 -60.5516 -21.5395 GPRESSAVG: 41913500 37.761 -8.37125 -51.9831 -5.09269 33.5251 -61.4524 -52.3951 -58.8932 -20.2657 TIMING: 41913500 CPU: 29919.3, 0.00930959/step Wall: 29919.3, 0.00930959/step, 20.9117 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41913500 1822.9258 10476.6419 6868.1956 104.1685 -81503.8696 784.7232 0.0000 0.0000 24519.8275 -36927.3870 311.6012 -61447.2145 -36756.7423 309.7837 135.1130 123.0022 350426.8837 16.5379 17.0068 PRESSURE: 41914000 -247.809 -238.366 167.03 -238.366 -219.197 -187.567 167.03 -187.567 -140.576 GPRESSURE: 41914000 -190.766 -303.536 76.2944 -366.703 -187.333 -351.949 20.7193 -60.2361 -180.367 PRESSAVG: 41914000 -33.1967 -33.4476 -18.9041 -33.4476 40.0119 -2.36443 -18.9041 -2.36443 34.2872 GPRESSAVG: 41914000 -31.355 -33.2165 -19.298 -31.7953 40.5045 -0.952909 -18.2276 -1.77199 35.3949 TIMING: 41914000 CPU: 29923.9, 0.00932361/step Wall: 29923.9, 0.00932361/step, 20.9419 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41914000 1871.7928 10440.1330 6884.6233 93.7514 -81126.4139 407.4777 0.0000 0.0000 24501.5694 -36927.0663 311.3691 -61428.6357 -36747.7015 311.1107 -202.5276 -186.1555 350742.4438 13.7008 14.8481 PRESSURE: 41914500 -677.053 -19.1801 -102.746 -19.1801 294.788 50.6167 -102.746 50.6167 29.9756 GPRESSURE: 41914500 -436.663 55.4152 -174.318 69.6418 130.567 19.2394 -34.617 -55.5707 -60.6759 PRESSAVG: 41914500 11.5633 -20.5028 -6.86676 -20.5028 24.1264 -14.3845 -6.86676 -14.3845 -13.5822 GPRESSAVG: 41914500 10.6941 -20.7825 -6.22249 -21.4738 24.2663 -13.4145 -7.74479 -13.229 -16.0879 TIMING: 41914500 CPU: 29928.6, 0.00929771/step Wall: 29928.6, 0.00929772/step, 20.8824 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41914500 1901.1669 10516.4639 6898.5930 83.0385 -81715.2129 729.2592 0.0000 0.0000 24383.2337 -37203.4576 309.8653 -61586.6914 -37032.2684 310.6104 -117.4300 -122.2573 349524.1949 7.3692 6.2908 LDB: ============= START OF LOAD BALANCING ============== 29931 LDB: ============== END OF LOAD BALANCING =============== 29931 LDB: =============== DONE WITH MIGRATION ================ 29931 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29931.4 LDB: Largest compute 656 load 0.041319 is 12.5% of average load 0.330481 LDB: Average compute 0.011269 is 3.4% of average load 0.330481 LDB: TIME 29931.4 LOAD: AVG 0.330481 MAX 0.354606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29931.4 LOAD: AVG 0.330481 MAX 0.354606 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29931.4 LOAD: AVG 0.330481 MAX 0.348175 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29931.4 LDB: =============== DONE WITH MIGRATION ================ 29931.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41915000 WRITING COORDINATES TO RESTART FILE AT STEP 41915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41915000 430.8 -114.309 -197.098 -114.309 -220.402 70.4993 -197.098 70.4993 301.595 GPRESSURE: 41915000 460.687 -180.275 -159.831 62.0132 -122.924 25.7809 54.7294 -140.48 256.109 PRESSAVG: 41915000 -1.9783 -23.4809 13.1451 -23.4809 -4.59023 44.3198 13.1451 44.3198 8.30889 GPRESSAVG: 41915000 -1.24626 -24.3234 11.4659 -23.9838 -5.51479 44.9576 12.8632 44.0164 10.7358 TIMING: 41915000 CPU: 29933.3, 0.00935614/step Wall: 29933.3, 0.00935614/step, 21.0123 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41915000 1908.2557 10248.9306 6872.8333 89.3745 -81476.4348 891.8682 0.0000 0.0000 24549.8712 -36915.3013 311.9830 -61465.1724 -36730.4059 310.1654 170.6640 197.9574 349659.1068 0.5801 1.3249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41915000 PRESSURE: 41915500 -433.44 400.633 -53.1446 400.633 53.7521 95.9353 -53.1446 95.9353 733.268 GPRESSURE: 41915500 -284.15 285.689 -111.099 305.413 140.41 145.062 -56.574 -22.1648 530.497 PRESSAVG: 41915500 -8.24325 84.3329 21.0391 84.3329 -50.7072 -9.97536 21.0391 -9.97536 11.8939 GPRESSAVG: 41915500 -9.61171 85.6569 23.4916 85.492 -51.6601 -9.21298 21.4007 -10.5363 13.0141 TIMING: 41915500 CPU: 29937.9, 0.00932448/step Wall: 29937.9, 0.00932448/step, 20.9399 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41915500 1863.8526 10405.5505 6919.3941 85.0176 -81469.1270 602.7981 0.0000 0.0000 24648.8464 -36943.6677 313.2407 -61592.5141 -36755.2928 311.1422 117.8599 128.9192 349929.4464 -15.6855 -16.0859 PRESSURE: 41916000 -567.92 -162.026 145.281 -162.026 145.249 -262.852 145.281 -262.852 248.876 GPRESSURE: 41916000 -492.836 -91.6942 27.6404 -303.241 54.0291 -249.669 133.522 -289.407 258.199 PRESSAVG: 41916000 -51.4402 27.2175 40.0417 27.2175 49.1432 13.451 40.0417 13.451 0.331311 GPRESSAVG: 41916000 -52.1039 27.2928 39.3235 24.7023 50.6719 15.3596 38.8919 12.7742 0.893257 TIMING: 41916000 CPU: 29942.5, 0.00923468/step Wall: 29942.5, 0.00923468/step, 20.737 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41916000 1880.2743 10357.1335 6919.6221 93.0592 -81367.6415 777.8602 0.0000 0.0000 24284.4344 -37055.2577 308.6098 -61339.6921 -36867.7728 311.3102 -57.9318 -60.2027 350220.0456 -0.6552 -0.1796 LDB: ============= START OF LOAD BALANCING ============== 29945.9 LDB: ============== END OF LOAD BALANCING =============== 29945.9 LDB: =============== DONE WITH MIGRATION ================ 29945.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29946.3 LDB: Largest compute 3309 load 0.041636 is 12.6% of average load 0.329833 LDB: Average compute 0.011263 is 3.4% of average load 0.329833 LDB: TIME 29946.3 LOAD: AVG 0.329833 MAX 0.35436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29946.3 LOAD: AVG 0.329833 MAX 0.35436 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29946.3 LOAD: AVG 0.329833 MAX 0.347727 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29946.3 LDB: =============== DONE WITH MIGRATION ================ 29946.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41916500 -427.981 187.642 305.777 187.642 -27.804 -502.539 305.777 -502.539 -43.3342 GPRESSURE: 41916500 -344.653 123.95 241.768 186.353 58.5539 -541.208 346.339 -469.572 -129.89 PRESSAVG: 41916500 2.53386 25.7162 30.7788 25.7162 58.6576 -20.2283 30.7788 -20.2283 9.30812 GPRESSAVG: 41916500 3.42351 27.039 30.4612 25.3735 58.8553 -20.0097 29.3489 -21.1656 7.32172 TIMING: 41916500 CPU: 29947.2, 0.00933367/step Wall: 29947.2, 0.00933367/step, 20.958 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41916500 1943.9822 10338.6049 6922.2646 88.0788 -81162.2334 573.0768 0.0000 0.0000 24345.9322 -36950.2938 309.3913 -61296.2260 -36773.5475 310.7139 -166.3730 -138.6630 351839.2141 23.4999 23.2002 PRESSURE: 41917000 -52.7918 -67.6084 -341.121 -67.6084 -627.457 -454.038 -341.121 -454.038 228.858 GPRESSURE: 41917000 -154.95 96.0258 -323.713 4.63829 -511.827 -257.931 -328.669 -545.314 302.018 PRESSAVG: 41917000 -33.2576 29.3104 -2.22472 29.3104 17.767 -43.3551 -2.22472 -43.3551 37.4573 GPRESSAVG: 41917000 -32.1144 31.5197 -4.54796 31.5511 16.1682 -41.3409 -3.22046 -42.0045 35.8746 TIMING: 41917000 CPU: 29951.9, 0.00933026/step Wall: 29951.9, 0.00933026/step, 20.949 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41917000 1860.3951 10398.6070 6931.4776 91.5898 -81455.9376 677.1417 0.0000 0.0000 24269.3896 -37227.3368 308.4186 -61496.7264 -37045.7265 309.6625 -150.4637 -121.5864 350026.1040 7.3222 6.6428 PRESSURE: 41917500 398.475 -6.11811 -336.195 -6.11811 72.3748 204.397 -336.195 204.397 -274.287 GPRESSURE: 41917500 259.272 159.789 -225.666 -54.1255 132.33 278.672 -344.217 102.372 -232.922 PRESSAVG: 41917500 -44.576 -5.12786 5.22299 -5.12786 24.6362 24.9564 5.22299 24.9564 -0.277261 GPRESSAVG: 41917500 -45.5856 -7.1602 7.3609 -3.63743 23.4159 23.9562 3.56745 24.0687 0.448715 TIMING: 41917500 CPU: 29956.5, 0.00930228/step Wall: 29956.5, 0.00930227/step, 20.8849 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41917500 1897.4120 10453.6351 6935.1461 88.7550 -81815.6215 832.4372 0.0000 0.0000 24342.1517 -37266.0844 309.3432 -61608.2361 -37085.1511 309.7531 65.5209 52.8935 350339.5607 -6.7390 -7.2403 LDB: ============= START OF LOAD BALANCING ============== 29960.8 LDB: ============== END OF LOAD BALANCING =============== 29960.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29960.8 LDB: ============= START OF LOAD BALANCING ============== 29961.2 LDB: Largest compute 3083 load 0.043742 is 13.3% of average load 0.329955 LDB: Average compute 0.011264 is 3.4% of average load 0.329955 LDB: TIME 29961.2 LOAD: AVG 0.329955 MAX 0.361999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29961.2 LOAD: AVG 0.329955 MAX 0.361999 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29961.2 LOAD: AVG 0.329955 MAX 0.346991 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29961.2 LDB: =============== DONE WITH MIGRATION ================ 29961.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41918000 344.643 133.899 -130.817 133.899 -75.8197 87.6808 -130.817 87.6808 777.904 GPRESSURE: 41918000 477.876 168.937 -42.1781 202.346 1.1054 143.153 -219.058 31.405 657.153 PRESSAVG: 41918000 9.04189 4.77012 -35.4088 4.77012 40.0419 46.4838 -35.4088 46.4838 -26.9924 GPRESSAVG: 41918000 9.60128 6.9196 -34.6863 4.99215 39.8045 45.1563 -36.5468 44.0481 -26.8233 TIMING: 41918000 CPU: 29961.2, 0.00932769/step Wall: 29961.2, 0.00932769/step, 20.9407 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41918000 1895.4691 10297.7466 6921.7347 85.8281 -81789.1983 867.0021 0.0000 0.0000 24562.9388 -37158.4790 312.1490 -61721.4177 -36974.8826 309.4271 348.9090 378.7116 350270.2739 7.3638 7.5275 PRESSURE: 41918500 -398.279 -17.649 -397.164 -17.649 177.692 26.737 -397.164 26.737 -270.943 GPRESSURE: 41918500 -522.033 -33.1649 -263.323 -77.7874 275.555 -71.7672 -282.82 81.5905 -254.484 PRESSAVG: 41918500 -2.0894 15.278 -10.3183 15.278 14.1353 30.4966 -10.3183 30.4966 -19.9821 GPRESSAVG: 41918500 -3.28205 16.0008 -9.54136 13.3312 13.9428 30.1749 -9.99 31.2603 -19.447 TIMING: 41918500 CPU: 29965.9, 0.00936832/step Wall: 29965.9, 0.00936832/step, 21.0306 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41918500 1859.6436 10492.1280 6939.1419 93.5403 -81962.6165 949.2902 0.0000 0.0000 24402.2302 -37226.6423 310.1067 -61628.8725 -37051.8830 310.0696 -163.8436 -166.9875 349866.5624 -2.6454 -2.9288 PRESSURE: 41919000 768.022 -388.177 -20.002 -388.177 -0.269205 86.8615 -20.002 86.8615 66.2628 GPRESSURE: 41919000 742.34 -263.213 26.8289 -338.563 -31.8582 54.4782 5.19704 3.56835 198.137 PRESSAVG: 41919000 -20.8117 53.362 15.4916 53.362 -12.7055 68.5263 15.4916 68.5263 24.6696 GPRESSAVG: 41919000 -19.0258 50.9468 16.8965 54.0473 -13.1059 69.5995 16.0681 68.0004 22.5531 TIMING: 41919000 CPU: 29970.5, 0.00928973/step Wall: 29970.5, 0.00928973/step, 20.8529 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41919000 1905.0715 10526.0524 6891.3291 96.6653 -81545.8091 857.0453 0.0000 0.0000 24497.3879 -36772.2576 311.3160 -61269.6455 -36600.1065 310.7245 278.0052 302.8730 350813.0231 -2.9492 -3.1928 LDB: ============= START OF LOAD BALANCING ============== 29975.8 LDB: ============== END OF LOAD BALANCING =============== 29975.8 LDB: =============== DONE WITH MIGRATION ================ 29975.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29976.1 LDB: Largest compute 3083 load 0.042059 is 12.8% of average load 0.327551 LDB: Average compute 0.011224 is 3.4% of average load 0.327551 LDB: TIME 29976.1 LOAD: AVG 0.327551 MAX 0.359458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29976.1 LOAD: AVG 0.327551 MAX 0.359458 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29976.2 LOAD: AVG 0.327551 MAX 0.344999 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29976.2 LDB: =============== DONE WITH MIGRATION ================ 29976.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41919500 -436.092 -183.174 636.197 -183.174 -241.515 -100.793 636.197 -100.793 -457.297 GPRESSURE: 41919500 -446.376 -204.953 685.764 -209.538 -194.799 -34.8395 419.176 158.576 -457.245 PRESSAVG: 41919500 -51.0174 11.7892 32.4175 11.7892 -25.7204 45.6472 32.4175 45.6472 21.8632 GPRESSAVG: 41919500 -50.7627 13.5223 31.0915 11.0399 -25.9404 45.1149 31.9393 48.231 23.3807 TIMING: 41919500 CPU: 29975.2, 0.00931551/step Wall: 29975.2, 0.00931551/step, 20.9094 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41919500 1933.2362 10487.6358 6889.2849 91.6957 -81148.0560 555.1969 0.0000 0.0000 24579.0792 -36611.9272 312.3541 -61191.0064 -36436.7373 312.2820 -378.3011 -366.1402 352386.2730 -18.2915 -17.7741 WRITING COORDINATES TO DCD FILE AT STEP 41920000 WRITING COORDINATES TO RESTART FILE AT STEP 41920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41920000 -262.674 -339.546 -388.415 -339.546 -247.961 308.526 -388.415 308.526 -163.29 GPRESSURE: 41920000 -52.7517 -275.316 -400.775 -273.536 -304.851 403.859 -433.939 257.648 -252.929 PRESSAVG: 41920000 7.63575 -37.7352 -24.0289 -37.7352 57.7485 -2.43266 -24.0289 -2.43266 39.0574 GPRESSAVG: 41920000 9.98106 -37.7303 -25.5586 -37.2708 58.7822 -1.92679 -25.326 -5.70893 37.8642 TIMING: 41920000 CPU: 29979.9, 0.00935978/step Wall: 29979.9, 0.00935978/step, 21.0075 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41920000 1975.6857 10436.7387 6979.7436 98.8623 -81479.4518 716.8014 0.0000 0.0000 24700.5379 -36571.0821 313.8977 -61271.6200 -36387.0847 312.7279 -224.6415 -203.5108 350219.5023 34.8139 35.5425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41920000 PRESSURE: 41920500 -3.95726 128.871 -98.2835 128.871 -775.748 98.6549 -98.2835 98.6549 -384.917 GPRESSURE: 41920500 -47.4691 17.8605 -273.004 61.2318 -633.995 284.042 -122.333 92.3054 -468.94 PRESSAVG: 41920500 19.9268 -62.579 -21.6412 -62.579 11.0112 52.5763 -21.6412 52.5763 -17.8249 GPRESSAVG: 41920500 17.8045 -63.6077 -21.1759 -62.1106 11.4757 53.1854 -23.4009 52.6461 -16.4659 TIMING: 41920500 CPU: 29984.5, 0.00936354/step Wall: 29984.5, 0.00936354/step, 21.0146 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41920500 1963.0093 10533.9425 6955.5615 79.5349 -81341.2752 426.6776 0.0000 0.0000 24596.6407 -36785.9087 312.5773 -61382.5494 -36602.2057 311.7302 -388.2075 -383.4684 350057.2671 4.3710 4.2714 LDB: ============= START OF LOAD BALANCING ============== 29990.7 LDB: ============== END OF LOAD BALANCING =============== 29990.7 LDB: =============== DONE WITH MIGRATION ================ 29990.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29991.1 LDB: Largest compute 3084 load 0.041703 is 12.6% of average load 0.330239 LDB: Average compute 0.011245 is 3.4% of average load 0.330239 LDB: TIME 29991.1 LOAD: AVG 0.330239 MAX 0.350112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 29991.1 LOAD: AVG 0.330239 MAX 0.350112 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 29991.1 LOAD: AVG 0.330239 MAX 0.348011 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 29991.1 LDB: =============== DONE WITH MIGRATION ================ 29991.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41921000 296.923 -143.475 218.779 -143.475 -76.7574 -156.641 218.779 -156.641 361.535 GPRESSURE: 41921000 381.562 -218.258 199.593 -123.268 -30.7883 -65.9047 319.579 -242.571 307.941 PRESSAVG: 41921000 10.8432 -58.8539 24.2028 -58.8539 14.1365 28.0797 24.2028 28.0797 -3.61955 GPRESSAVG: 41921000 12.1737 -57.187 23.192 -59.8054 14.161 29.3166 25.0819 27.9072 -4.66376 TIMING: 41921000 CPU: 29989.2, 0.00932862/step Wall: 29989.2, 0.00932862/step, 20.935 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41921000 1860.1369 10472.9165 6913.2517 85.7652 -81577.2029 710.5589 0.0000 0.0000 24374.2064 -37160.3673 309.7506 -61534.5737 -36978.4491 311.5863 193.9003 219.5717 349297.9716 7.1200 7.2236 PRESSURE: 41921500 117.231 -28.7399 115.277 -28.7399 -45.8608 306.287 115.277 306.287 330.392 GPRESSURE: 41921500 125.827 243.325 191.814 -100.257 -38.0317 178.702 79.3609 82.9368 365.795 PRESSAVG: 41921500 -55.5841 0.182498 15.7892 0.182498 1.79745 19.6092 15.7892 19.6092 3.36355 GPRESSAVG: 41921500 -54.9216 2.8442 19.5955 -0.880289 1.77109 18.8929 15.3393 17.3457 4.9664 TIMING: 41921500 CPU: 29993.8, 0.00928634/step Wall: 29993.8, 0.00928634/step, 20.8388 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41921500 1938.5248 10499.9331 6914.0523 100.1628 -81913.1557 816.5522 0.0000 0.0000 24484.9745 -37158.9561 311.1582 -61643.9305 -36986.0505 310.1424 133.9206 151.1970 350313.9781 -16.8077 -16.0614 PRESSURE: 41922000 -251.024 -200.109 330.111 -200.109 210.643 -192.373 330.111 -192.373 141.343 GPRESSURE: 41922000 -141.024 -287.855 191.816 -297.057 250.427 -301.263 340.319 -184.193 78.3851 PRESSAVG: 41922000 -101.066 -23.2224 -63.2149 -23.2224 65.856 -4.08635 -63.2149 -4.08635 19.0669 GPRESSAVG: 41922000 -101.445 -22.0062 -62.699 -23.2022 66.8511 -3.84028 -63.9101 -2.38739 18.5312 TIMING: 41922000 CPU: 29998.5, 0.00933487/step Wall: 29998.5, 0.00933487/step, 20.9464 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41922000 1930.1664 10518.1585 6958.7288 82.3618 -81482.5736 646.1182 0.0000 0.0000 24458.5116 -36888.5284 310.8219 -61347.0401 -36705.3488 311.5859 33.6543 62.5959 350866.8747 -5.3811 -5.3542 PRESSURE: 41922500 -417.756 35.2879 -389.534 35.2879 -437.878 -204.647 -389.534 -204.647 -474.188 GPRESSURE: 41922500 -415.712 28.0762 -165.308 -8.79353 -424.33 -73.4545 -190.46 -281.736 -445.961 PRESSAVG: 41922500 -57.8853 45.4754 26.7018 45.4754 43.2026 -60.4257 26.7018 -60.4257 -9.16851 GPRESSAVG: 41922500 -58.5497 44.3406 27.0953 44.2464 42.6155 -60.6513 26.4583 -60.3443 -8.06547 TIMING: 41922500 CPU: 30003.2, 0.00929729/step Wall: 30003.2, 0.00929729/step, 20.8608 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41922500 1910.0155 10473.5165 6944.7749 80.0037 -81268.8146 441.7362 0.0000 0.0000 24205.5739 -37213.1939 307.6076 -61418.7678 -37036.8643 310.0538 -443.2741 -428.6677 350824.6595 -7.9504 -7.9999 LDB: ============= START OF LOAD BALANCING ============== 30005.6 LDB: ============== END OF LOAD BALANCING =============== 30005.6 LDB: =============== DONE WITH MIGRATION ================ 30005.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30006 LDB: Largest compute 732 load 0.042294 is 12.9% of average load 0.328618 LDB: Average compute 0.011247 is 3.4% of average load 0.328618 LDB: TIME 30006 LOAD: AVG 0.328618 MAX 0.353007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30006 LOAD: AVG 0.328618 MAX 0.353007 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30006 LOAD: AVG 0.328618 MAX 0.346085 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30006 LDB: =============== DONE WITH MIGRATION ================ 30006 Info: useSync: 1 useProxySync: 0 PRESSURE: 41923000 -575.598 128.647 31.9546 128.647 -664.348 -255.087 31.9546 -255.087 248.96 GPRESSURE: 41923000 -516.161 145.908 70.1996 -4.02855 -590.36 -183.166 129.365 -154.853 218.146 PRESSAVG: 41923000 -36.4869 52.435 78.2572 52.435 23.9049 11.2695 78.2572 11.2695 -9.61127 GPRESSAVG: 41923000 -38.079 53.1579 76.366 52.4165 23.6042 11.0227 77.5065 10.176 -10.162 TIMING: 41923000 CPU: 30007.8, 0.00937812/step Wall: 30007.8, 0.00937812/step, 21.0409 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41923000 1948.9127 10270.1861 6950.9352 87.6407 -81689.9339 659.2164 0.0000 0.0000 24316.4349 -37456.6080 309.0164 -61773.0429 -37270.8451 308.8527 -330.3286 -296.1251 349424.4940 -7.3978 -8.2123 PRESSURE: 41923500 160.338 -26.2521 322.657 -26.2521 254.019 -276.09 322.657 -276.09 171.765 GPRESSURE: 41923500 346.177 27.9877 198.483 -142.915 241.489 -283.435 122.952 -55.8373 54.0384 PRESSAVG: 41923500 -41.7053 -9.17616 -0.16046 -9.17616 41.0418 25.4185 -0.16046 25.4185 9.9243 GPRESSAVG: 41923500 -40.585 -7.97341 0.92139 -9.75005 40.7314 24.883 -0.598585 25.0623 11.2992 TIMING: 41923500 CPU: 30012.5, 0.00935935/step Wall: 30012.5, 0.00935935/step, 20.9974 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41923500 1901.0282 10515.0346 6936.4230 95.0525 -81688.9999 832.7687 0.0000 0.0000 24505.6745 -36903.0185 311.4213 -61408.6929 -36722.2082 309.8626 195.3738 213.9016 350175.6352 3.0869 3.8152 PRESSURE: 41924000 185.315 -196.226 -219.732 -196.226 727.393 41.4875 -219.732 41.4875 139.403 GPRESSURE: 41924000 311.392 -37.5933 -162.896 -76.1145 516.505 133.102 -313.452 -67.3294 284.472 PRESSAVG: 41924000 -71.5763 -80.6612 11.2392 -80.6612 69.5621 -3.72675 11.2392 -3.72675 9.11831 GPRESSAVG: 41924000 -70.6719 -82.051 12.0674 -80.8887 68.1033 -4.50279 11.0244 -3.80974 11.355 TIMING: 41924000 CPU: 30017.2, 0.00931345/step Wall: 30017.2, 0.00931345/step, 20.8932 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41924000 1897.9873 10434.4028 6877.8565 101.5273 -81637.5186 832.4051 0.0000 0.0000 24467.4107 -37025.9288 310.9350 -61493.3395 -36850.2686 310.9121 350.7036 370.7897 350436.4370 2.3680 2.9288 LDB: ============= START OF LOAD BALANCING ============== 30020.6 LDB: ============== END OF LOAD BALANCING =============== 30020.6 LDB: =============== DONE WITH MIGRATION ================ 30020.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30021 LDB: Largest compute 1118 load 0.042502 is 12.9% of average load 0.330323 LDB: Average compute 0.011266 is 3.4% of average load 0.330323 LDB: TIME 30021 LOAD: AVG 0.330323 MAX 0.356672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30021 LOAD: AVG 0.330323 MAX 0.356672 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30021 LOAD: AVG 0.330323 MAX 0.348154 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30021 LDB: =============== DONE WITH MIGRATION ================ 30021 Info: useSync: 1 useProxySync: 0 PRESSURE: 41924500 63.9496 28.6447 264.997 28.6447 -612.033 -71.9162 264.997 -71.9162 -431.756 GPRESSURE: 41924500 142.076 -8.90142 358.081 -70.5339 -585.403 -75.0773 263.695 26.7387 -492.676 PRESSAVG: 41924500 41.1713 -17.3983 25.065 -17.3983 -31.6261 -31.8865 25.065 -31.8865 20.136 GPRESSAVG: 41924500 41.9742 -17.3022 25.4573 -17.6326 -31.5195 -30.2036 25.7984 -32.7736 20.6246 TIMING: 41924500 CPU: 30021.9, 0.00933291/step Wall: 30021.9, 0.00933291/step, 20.9355 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41924500 1908.5661 10349.6324 6893.7608 92.2645 -81237.2422 488.7927 0.0000 0.0000 24431.0048 -37073.2209 310.4724 -61504.2256 -36893.9115 310.2569 -326.6134 -312.0012 351702.8050 9.8938 10.3598 WRITING COORDINATES TO DCD FILE AT STEP 41925000 WRITING COORDINATES TO RESTART FILE AT STEP 41925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41925000 163.824 2.25908 -323.444 2.25908 -151.027 -191.347 -323.444 -191.347 -570.365 GPRESSURE: 41925000 31.993 -69.9913 -355.212 -94.6568 28.6744 -120.474 -186.919 -116.893 -538.532 PRESSAVG: 41925000 38.1006 43.8886 23.8681 43.8886 -3.35705 -38.6826 23.8681 -38.6826 8.90149 GPRESSAVG: 41925000 37.9021 41.6886 22.764 43.7577 -3.69222 -38.7927 24.4929 -40.6123 7.64586 TIMING: 41925000 CPU: 30026.5, 0.0093014/step Wall: 30026.5, 0.0093014/step, 20.8636 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41925000 1920.6829 10474.1771 6936.7186 98.4239 -81517.9738 617.4844 0.0000 0.0000 24157.3978 -37313.0893 306.9954 -61470.4870 -37136.9055 310.6901 -185.8558 -159.2881 349832.8169 14.5483 13.9519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41925000 PRESSURE: 41925500 62.719 -71.7272 -190.503 -71.7272 543.32 -468.631 -190.503 -468.631 -857.445 GPRESSURE: 41925500 189.233 -353.259 -170.596 -70.403 457.452 -328.061 -118.383 -113.089 -833.71 PRESSAVG: 41925500 19.2645 -47.9748 12.7104 -47.9748 -1.34207 -34.7169 12.7104 -34.7169 -0.706804 GPRESSAVG: 41925500 20.552 -46.9827 11.2585 -49.2672 -0.188826 -31.9154 12.683 -34.7367 -2.57337 TIMING: 41925500 CPU: 30031.2, 0.00932426/step Wall: 30031.2, 0.00932426/step, 20.9135 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41925500 1915.0707 10492.1449 6889.0009 92.6176 -81672.5990 528.3496 0.0000 0.0000 24414.6281 -37340.7872 310.2643 -61755.4153 -37167.2565 309.0423 -83.8019 -62.3415 348949.4719 5.7385 5.9299 LDB: ============= START OF LOAD BALANCING ============== 30035.5 LDB: ============== END OF LOAD BALANCING =============== 30035.5 LDB: =============== DONE WITH MIGRATION ================ 30035.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30035.9 LDB: Largest compute 3020 load 0.044946 is 13.6% of average load 0.329790 LDB: Average compute 0.011245 is 3.4% of average load 0.329790 LDB: TIME 30035.9 LOAD: AVG 0.32979 MAX 0.354057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30035.9 LOAD: AVG 0.32979 MAX 0.354057 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30035.9 LOAD: AVG 0.32979 MAX 0.347718 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30035.9 LDB: =============== DONE WITH MIGRATION ================ 30035.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41926000 -338.781 -178.784 287.131 -178.784 -147.686 -146.592 287.131 -146.592 -142.108 GPRESSURE: 41926000 -279.443 -108.087 226.659 -246.05 -254.47 90.4233 171.274 -126.936 -45.0411 PRESSAVG: 41926000 -65.2676 -19.1726 13.8025 -19.1726 -9.0417 8.18968 13.8025 8.18968 6.99211 GPRESSAVG: 41926000 -63.9305 -18.9706 15.6332 -20.3913 -11.6162 6.92115 14.178 9.50349 5.19667 TIMING: 41926000 CPU: 30035.9, 0.00937784/step Wall: 30035.9, 0.00937784/step, 21.0324 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41926000 1910.7674 10429.5104 6956.1825 74.5271 -81845.0970 640.4668 0.0000 0.0000 24487.0340 -37346.6089 311.1844 -61833.6429 -37167.5597 309.2066 -209.5253 -192.9847 348773.9209 -22.4391 -23.4500 PRESSURE: 41926500 -125.645 -1.91342 61.0655 -1.91342 -429.192 142.128 61.0655 142.128 -651.403 GPRESSURE: 41926500 -179.643 -115.737 153.975 -12.4286 -417.719 147.316 314.476 181.197 -532.566 PRESSAVG: 41926500 -42.9828 2.46595 39.0278 2.46595 30.451 -13.6106 39.0278 -13.6106 23.7948 GPRESSAVG: 41926500 -44.3069 1.05322 39.024 3.70663 32.2732 -15.0981 41.7808 -13.9032 25.2994 TIMING: 41926500 CPU: 30040.6, 0.00941807/step Wall: 30040.6, 0.00941807/step, 21.1213 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41926500 1944.8474 10459.6370 6891.1256 84.4879 -81530.2606 646.1881 0.0000 0.0000 24309.0309 -37194.9437 308.9223 -61503.9746 -37013.3903 310.0902 -402.0797 -376.6427 349806.4882 3.7543 4.4219 PRESSURE: 41927000 221.361 -82.1882 -310.413 -82.1882 239.436 -69.0219 -310.413 -69.0219 117.703 GPRESSURE: 41927000 281.063 -0.737169 -133.077 -98.1867 206.198 -145.522 -219.772 -147.773 154.932 PRESSAVG: 41927000 -78.8188 3.28333 4.46521 3.28333 104.711 -32.571 4.46521 -32.571 -1.9269 GPRESSAVG: 41927000 -78.3766 4.38505 5.61643 -0.701301 101.198 -33.1462 3.95289 -32.1575 -1.20244 TIMING: 41927000 CPU: 30045.2, 0.00935206/step Wall: 30045.2, 0.00935206/step, 20.972 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41927000 1956.5407 10453.7672 6892.9766 93.6632 -81534.2912 799.4362 0.0000 0.0000 24473.7456 -36864.1617 311.0155 -61337.9073 -36685.2381 310.8303 192.8332 214.0640 350809.1896 7.9884 7.2063 LDB: ============= START OF LOAD BALANCING ============== 30050.5 LDB: ============== END OF LOAD BALANCING =============== 30050.5 LDB: =============== DONE WITH MIGRATION ================ 30050.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30050.9 LDB: Largest compute 3083 load 0.041609 is 12.6% of average load 0.329239 LDB: Average compute 0.011243 is 3.4% of average load 0.329239 LDB: TIME 30050.9 LOAD: AVG 0.329239 MAX 0.351575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30050.9 LOAD: AVG 0.329239 MAX 0.351575 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30050.9 LOAD: AVG 0.329239 MAX 0.346574 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30050.9 LDB: =============== DONE WITH MIGRATION ================ 30050.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41927500 -258.77 -235.425 -190.424 -235.425 334.421 -308.294 -190.424 -308.294 -438.389 GPRESSURE: 41927500 -160.105 -119.134 -101.477 -142.26 327.661 -274.061 -142.948 -339.742 -466.483 PRESSAVG: 41927500 -5.03542 -25.8647 1.51601 -25.8647 -7.05598 -70.9699 1.51601 -70.9699 -5.79904 GPRESSAVG: 41927500 -7.47941 -29.6788 1.54115 -23.2025 -5.9997 -70.5121 0.215472 -69.5562 -6.60821 TIMING: 41927500 CPU: 30049.9, 0.00932079/step Wall: 30049.9, 0.00932079/step, 20.9006 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41927500 1936.3089 10335.5973 6864.8499 94.4588 -81391.0264 618.7375 0.0000 0.0000 24336.8166 -37204.2575 309.2754 -61541.0740 -37025.7642 310.4536 -120.9124 -99.6425 351662.0764 -5.9635 -6.6958 PRESSURE: 41928000 -215.779 -155.351 -47.2283 -155.351 34.1272 -297.544 -47.2283 -297.544 916.737 GPRESSURE: 41928000 -48.4357 -114.328 -124.786 -133.454 51.0935 -412.201 95.3126 -310.659 764.13 PRESSAVG: 41928000 62.7341 9.58261 -4.73455 9.58261 -18.477 -24.839 -4.73455 -24.839 7.15069 GPRESSAVG: 41928000 61.766 9.93321 -3.06743 8.15589 -19.0141 -26.6359 -4.18419 -25.2832 6.447 TIMING: 41928000 CPU: 30054.6, 0.00932031/step Wall: 30054.6, 0.00932031/step, 20.8982 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41928000 1867.6034 10432.3240 6906.1485 86.8888 -81745.6292 689.8493 0.0000 0.0000 24479.1892 -37283.6260 311.0847 -61762.8152 -37097.7757 309.5221 245.0286 255.5958 350207.3725 17.1359 16.3996 PRESSURE: 41928500 -62.8593 -151.449 -40.58 -151.449 -415.879 -121.327 -40.58 -121.327 -501.83 GPRESSURE: 41928500 -14.601 -73.8339 -10.0361 -169.154 -481.816 -132.374 -94.5688 -94.3643 -452.317 PRESSAVG: 41928500 -9.85248 -16.3647 -19.8209 -16.3647 -2.98855 10.0108 -19.8209 10.0108 -6.09408 GPRESSAVG: 41928500 -11.7254 -17.4198 -20.042 -17.2754 -0.0726916 9.48145 -19.245 10.5975 -4.92843 TIMING: 41928500 CPU: 30059.2, 0.00930509/step Wall: 30059.2, 0.00930509/step, 20.8628 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41928500 1939.8722 10430.7867 6897.8653 94.3668 -81560.4263 628.9026 0.0000 0.0000 24291.6467 -37276.9859 308.7014 -61568.6327 -37102.8265 309.4695 -326.8562 -316.2447 350616.6156 -6.3117 -5.5755 LDB: ============= START OF LOAD BALANCING ============== 30065.4 LDB: ============== END OF LOAD BALANCING =============== 30065.4 LDB: =============== DONE WITH MIGRATION ================ 30065.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30065.8 LDB: Largest compute 3083 load 0.040416 is 12.3% of average load 0.329169 LDB: Average compute 0.011217 is 3.4% of average load 0.329169 LDB: TIME 30065.8 LOAD: AVG 0.329169 MAX 0.360945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30065.8 LOAD: AVG 0.329169 MAX 0.360945 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30065.8 LOAD: AVG 0.329169 MAX 0.346966 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30065.8 LDB: =============== DONE WITH MIGRATION ================ 30065.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41929000 -37.6124 -181.189 -213.889 -181.189 -791.653 -116.402 -213.889 -116.402 -93.2615 GPRESSURE: 41929000 -56.1017 -161.255 -18.1668 -147.216 -730.384 -253.965 -302.248 -73.43 -63.1165 PRESSAVG: 41929000 35.8715 -42.1463 -16.0731 -42.1463 -12.111 13.6204 -16.0731 13.6204 -35.9685 GPRESSAVG: 41929000 34.3932 -43.3208 -16.9224 -42.6856 -11.9073 14.1694 -14.7555 13.2092 -36.8157 TIMING: 41929000 CPU: 30063.9, 0.00934589/step Wall: 30063.9, 0.00934589/step, 20.953 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41929000 1871.0620 10237.6409 6955.2017 94.1252 -81508.9830 636.5419 0.0000 0.0000 24300.5920 -37413.8193 308.8151 -61714.4113 -37234.0638 309.1250 -307.5089 -283.2009 351211.6965 -4.0693 -4.7766 PRESSURE: 41929500 339.002 -140.961 -218.406 -140.961 -564.743 -475.823 -218.406 -475.823 277.921 GPRESSURE: 41929500 300.195 -63.8172 -99.2796 -239.69 -371.762 -384.545 -331.92 -359.388 225.689 PRESSAVG: 41929500 18.5331 -33.7439 -4.88502 -33.7439 -17.8138 -55.5323 -4.88502 -55.5323 25.7999 GPRESSAVG: 41929500 18.7809 -33.6794 -6.01397 -34.2856 -17.4743 -55.3149 -6.10565 -55.2492 24.2839 TIMING: 41929500 CPU: 30068.5, 0.00929493/step Wall: 30068.5, 0.00929493/step, 20.8374 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41929500 1857.9751 10479.9422 6914.6090 93.3796 -81555.1151 747.6537 0.0000 0.0000 24294.4186 -37167.1370 308.7366 -61461.5556 -36991.5163 308.8983 17.3933 51.3743 350550.9748 8.8397 8.5302 WRITING COORDINATES TO DCD FILE AT STEP 41930000 WRITING COORDINATES TO RESTART FILE AT STEP 41930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41930000 178.154 54.4622 -221.504 54.4622 -236.346 228.751 -221.504 228.751 -219.312 GPRESSURE: 41930000 144.022 71.1773 -205.447 63.5891 -94.6698 104.403 -234.338 197.165 -162.355 PRESSAVG: 41930000 70.8257 -23.2816 -1.52123 -23.2816 15.4641 -4.71049 -1.52123 -4.71049 24.8101 GPRESSAVG: 41930000 69.647 -22.7052 -0.0207697 -22.0791 14.6518 -4.82776 -0.504035 -2.44099 25.4587 TIMING: 41930000 CPU: 30073.2, 0.00934944/step Wall: 30073.2, 0.00934944/step, 20.9583 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41930000 1905.9347 10363.7801 6917.8964 105.5178 -81590.7479 761.6922 0.0000 0.0000 24287.6848 -37248.2419 308.6511 -61535.9267 -37068.7142 309.4611 -92.5013 -37.6678 349918.8020 37.0333 36.5858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41930000 PRESSURE: 41930500 225.312 49.5042 146.025 49.5042 153.603 153.264 146.025 153.264 146.515 GPRESSURE: 41930500 308.75 34.2635 191.699 8.69371 156.245 160.55 197.86 232.107 157.057 PRESSAVG: 41930500 -21.3623 15.5473 -5.55425 15.5473 43.0597 29.1666 -5.55425 29.1666 -26.2218 GPRESSAVG: 41930500 -21.254 16.017 -4.94227 14.1879 42.2857 30.3498 -5.01737 27.5683 -25.0316 TIMING: 41930500 CPU: 30077.9, 0.00937874/step Wall: 30077.9, 0.00937873/step, 21.0227 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41930500 1840.5325 10327.9880 6940.0833 89.1770 -81401.2716 500.5418 0.0000 0.0000 24514.0683 -37188.8807 311.5280 -61702.9491 -37006.7333 309.4157 175.1435 207.3508 350556.2494 -1.5081 -1.3333 LDB: ============= START OF LOAD BALANCING ============== 30080.4 LDB: ============== END OF LOAD BALANCING =============== 30080.4 LDB: =============== DONE WITH MIGRATION ================ 30080.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30080.7 LDB: Largest compute 3084 load 0.043182 is 13.1% of average load 0.328785 LDB: Average compute 0.011242 is 3.4% of average load 0.328785 LDB: TIME 30080.7 LOAD: AVG 0.328785 MAX 0.352701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30080.7 LOAD: AVG 0.328785 MAX 0.352701 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30080.7 LOAD: AVG 0.328785 MAX 0.346174 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30080.7 LDB: =============== DONE WITH MIGRATION ================ 30080.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41931000 -386.096 -133.971 203.398 -133.971 -394.001 -117.422 203.398 -117.422 -377.569 GPRESSURE: 41931000 -307.94 -62.9632 283.656 -90.9677 -421.578 -168.574 203.425 -129.408 -345.131 PRESSAVG: 41931000 -34.1184 -9.52968 -22.9787 -9.52968 5.7681 -36.9033 -22.9787 -36.9033 36.6903 GPRESSAVG: 41931000 -33.4988 -9.94239 -22.1516 -8.80607 5.28398 -36.2946 -22.2676 -35.818 36.4894 TIMING: 41931000 CPU: 30082.6, 0.00932429/step Wall: 30082.6, 0.00932429/step, 20.8994 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41931000 1928.5280 10504.3828 6868.6150 89.3264 -81526.8566 666.4437 0.0000 0.0000 24287.4663 -37182.0944 308.6483 -61469.5607 -37008.4687 310.0092 -385.8884 -358.2162 350069.2484 2.7800 2.7582 PRESSURE: 41931500 -286.267 -228.821 17.1615 -228.821 372.085 175.51 17.1615 175.51 100.074 GPRESSURE: 41931500 -227.174 -126.359 -15.6245 -291.219 307.425 142.698 -37.2848 352.01 220.645 PRESSAVG: 41931500 37.0969 -26.855 12.9903 -26.855 -3.96774 9.24205 12.9903 9.24205 -7.47474 GPRESSAVG: 41931500 36.859 -26.9838 14.0645 -28.8515 -3.28585 8.2675 11.8408 8.85831 -5.80921 TIMING: 41931500 CPU: 30087.2, 0.00926493/step Wall: 30087.2, 0.00926493/step, 20.765 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41931500 1901.9211 10445.6453 6918.4457 83.8717 -81442.0007 684.5910 0.0000 0.0000 24408.8844 -36998.6415 310.1913 -61407.5260 -36828.0095 310.5907 61.9639 100.2989 351610.0238 8.5515 9.2546 PRESSURE: 41932000 -432.503 -160.068 245.345 -160.068 -65.9081 265.766 245.345 265.766 449.77 GPRESSURE: 41932000 -350.957 -335.813 189.066 -48.2907 -36.0301 59.3051 412.608 252.342 404.264 PRESSAVG: 41932000 24.5883 19.1526 19.0289 19.1526 -21.122 11.7674 19.0289 11.7674 15.1259 GPRESSAVG: 41932000 23.272 19.8043 21.1994 19.2149 -20.2313 14.1215 19.5031 12.0781 16.4458 TIMING: 41932000 CPU: 30091.8, 0.00929452/step Wall: 30091.8, 0.00929452/step, 20.83 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41932000 1926.0925 10445.7778 6846.9426 78.8226 -81634.8296 710.4441 0.0000 0.0000 24274.2785 -37352.4716 308.4807 -61626.7501 -37169.4393 309.8227 -16.2139 5.7590 349435.2650 6.1974 6.4955 LDB: ============= START OF LOAD BALANCING ============== 30095.2 LDB: ============== END OF LOAD BALANCING =============== 30095.2 LDB: =============== DONE WITH MIGRATION ================ 30095.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30095.6 LDB: Largest compute 454 load 0.042947 is 13.0% of average load 0.330110 LDB: Average compute 0.011250 is 3.4% of average load 0.330110 LDB: TIME 30095.6 LOAD: AVG 0.33011 MAX 0.352741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30095.6 LOAD: AVG 0.33011 MAX 0.352741 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30095.6 LOAD: AVG 0.33011 MAX 0.346873 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30095.6 LDB: =============== DONE WITH MIGRATION ================ 30095.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41932500 164.05 184.869 -303.983 184.869 34.2983 309.74 -303.983 309.74 -431.806 GPRESSURE: 41932500 134.031 210.347 -279.12 94.2535 117.875 236.185 -301.88 323.253 -425.929 PRESSAVG: 41932500 53.9855 86.3683 21.4717 86.3683 -20.0484 3.16877 21.4717 3.16877 -4.63976 GPRESSAVG: 41932500 54.4875 84.3175 23.4083 84.678 -21.9982 3.91588 20.3218 2.90263 -5.21942 TIMING: 41932500 CPU: 30096.5, 0.00928209/step Wall: 30096.5, 0.0092821/step, 20.8009 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41932500 1917.3634 10445.7160 6912.3690 93.9592 -81525.7965 603.2069 0.0000 0.0000 24235.6973 -37317.4847 307.9904 -61553.1820 -37142.4125 309.4463 -77.8194 -58.0078 351271.7327 9.7658 9.0900 PRESSURE: 41933000 149.659 -277.898 -334.879 -277.898 514.373 -281.47 -334.879 -281.47 220.45 GPRESSURE: 41933000 199.687 -294.977 -224.905 -217.316 598.892 -152.13 -280.743 -221.145 134.872 PRESSAVG: 41933000 -4.60795 8.34068 -43.4929 8.34068 -21.0742 59.8938 -43.4929 59.8938 -37.4178 GPRESSAVG: 41933000 -6.42842 7.50761 -44.8814 8.59332 -21.2574 59.8738 -42.7521 60.9976 -36.2916 TIMING: 41933000 CPU: 30101.1, 0.00925091/step Wall: 30101.1, 0.00925091/step, 20.7297 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41933000 1972.3135 10502.4236 6819.1882 80.2073 -81410.1295 624.1120 0.0000 0.0000 24477.9581 -36933.9269 311.0691 -61411.8849 -36755.4032 309.3984 294.8273 311.1502 350100.3652 -21.0333 -21.3258 PRESSURE: 41933500 476.637 -113.962 -67.3527 -113.962 16.7887 -184.939 -67.3527 -184.939 -543.179 GPRESSURE: 41933500 510.944 -138.527 -109.955 -18.3198 -6.38637 -265.668 -124.642 -70.8652 -462.106 PRESSAVG: 41933500 22.0638 -52.135 19.5281 -52.135 52.9201 1.28504 19.5281 1.28504 18.9567 GPRESSAVG: 41933500 20.5455 -51.5619 18.5305 -51.4484 51.168 0.090334 16.765 1.54629 19.0549 TIMING: 41933500 CPU: 30105.8, 0.00930957/step Wall: 30105.8, 0.00930957/step, 20.8599 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41933500 1952.3299 10372.0509 6891.1277 87.3061 -81322.0224 764.7922 0.0000 0.0000 24224.8185 -37029.5973 307.8521 -61254.4158 -36867.5032 310.7806 -16.5845 14.1506 349978.6518 31.3136 30.2561 LDB: ============= START OF LOAD BALANCING ============== 30110.1 LDB: ============== END OF LOAD BALANCING =============== 30110.1 LDB: =============== DONE WITH MIGRATION ================ 30110.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30110.4 LDB: Largest compute 454 load 0.042574 is 12.9% of average load 0.328924 LDB: Average compute 0.011221 is 3.4% of average load 0.328924 LDB: TIME 30110.4 LOAD: AVG 0.328924 MAX 0.359759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30110.5 LOAD: AVG 0.328924 MAX 0.359759 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30110.5 LOAD: AVG 0.328924 MAX 0.346759 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30110.5 LDB: =============== DONE WITH MIGRATION ================ 30110.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41934000 66.759 -185.476 167.908 -185.476 -101.637 231.799 167.908 231.799 136.044 GPRESSURE: 41934000 102.535 -83.039 101.125 -105.946 -145.32 303.758 151.292 262.841 219.922 PRESSAVG: 41934000 -22.4899 -28.2556 -18.9089 -28.2556 -32.7363 -89.7774 -18.9089 -89.7774 -10.253 GPRESSAVG: 41934000 -23.31 -26.937 -18.3125 -29.1241 -34.3896 -90.3524 -17.722 -89.6535 -9.01309 TIMING: 41934000 CPU: 30110.4, 0.00927586/step Wall: 30110.4, 0.00927586/step, 20.7831 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41934000 1856.8299 10305.7863 6881.9894 86.6564 -81436.9889 718.6640 0.0000 0.0000 24261.9828 -37325.0801 308.3244 -61587.0629 -37138.5232 309.4093 33.7218 59.0458 351405.8894 -21.8264 -22.2375 PRESSURE: 41934500 97.6483 -201.08 -46.8497 -201.08 -0.550979 -75.7717 -46.8497 -75.7717 122.157 GPRESSURE: 41934500 122.022 -226.789 -25.5232 -184.908 -125.153 -110.738 -82.2354 -136.35 331.606 PRESSAVG: 41934500 -5.28711 -26.7131 29.7638 -26.7131 22.3485 -1.38868 29.7638 -1.38868 9.87247 GPRESSAVG: 41934500 -5.89027 -27.4094 28.7172 -25.5129 22.911 -1.07211 28.8516 -2.30069 9.6556 TIMING: 41934500 CPU: 30115.1, 0.00931423/step Wall: 30115.1, 0.00931423/step, 20.8678 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41934500 1882.1047 10461.0025 6793.4695 84.8659 -81534.1119 697.3015 0.0000 0.0000 24252.2815 -37363.0863 308.2011 -61615.3678 -37181.7440 308.3904 73.0848 109.4919 349832.8882 8.9779 8.8921 WRITING COORDINATES TO DCD FILE AT STEP 41935000 WRITING COORDINATES TO RESTART FILE AT STEP 41935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41935000 98.5208 -376.668 91.2046 -376.668 -294.583 138.739 91.2046 138.739 -255.111 GPRESSURE: 41935000 89.2823 -313.41 28.0134 -371.284 -209.439 -56.4852 -59.3122 -175.469 -309.628 PRESSAVG: 41935000 -55.3562 -76.2173 -1.93463 -76.2173 38.9751 -2.49971 -1.93463 -2.49971 8.38255 GPRESSAVG: 41935000 -58.945 -72.7939 -1.48773 -76.1351 39.3198 -2.42601 0.556798 -2.32838 8.38613 TIMING: 41935000 CPU: 30119.7, 0.00931875/step Wall: 30119.7, 0.00931876/step, 20.8766 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41935000 1905.3091 10481.4103 6920.4384 76.1819 -81757.7064 696.5365 0.0000 0.0000 24353.1678 -37324.6624 309.4832 -61677.8302 -37156.5678 309.3077 -150.3911 -143.2617 348673.5254 -2.6662 -3.7464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41935000 LDB: ============= START OF LOAD BALANCING ============== 30125 LDB: ============== END OF LOAD BALANCING =============== 30125 LDB: =============== DONE WITH MIGRATION ================ 30125 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30125.4 LDB: Largest compute 1074 load 0.042898 is 13.0% of average load 0.330168 LDB: Average compute 0.011269 is 3.4% of average load 0.330168 LDB: TIME 30125.4 LOAD: AVG 0.330168 MAX 0.353438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30125.4 LOAD: AVG 0.330168 MAX 0.353438 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30125.4 LOAD: AVG 0.330168 MAX 0.34779 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30125.4 LDB: =============== DONE WITH MIGRATION ================ 30125.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41935500 1109.37 -244.044 -383.631 -244.044 403.415 508.439 -383.631 508.439 -255.576 GPRESSURE: 41935500 1125.05 -208.583 -280.015 -255.887 369.612 555.4 -501.385 426.381 -141.327 PRESSAVG: 41935500 -14.8682 -15.8434 26.8312 -15.8434 -19.5256 -55.6202 26.8312 -55.6202 -20.0883 GPRESSAVG: 41935500 -15.0628 -17.301 28.9528 -14.2358 -20.8351 -57.3013 25.6125 -54.7286 -18.2462 TIMING: 41935500 CPU: 30124.4, 0.00934623/step Wall: 30124.4, 0.00934623/step, 20.9368 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41935500 1865.1156 10465.2222 6947.7747 83.0819 -81461.4075 654.2915 0.0000 0.0000 24408.9905 -37036.9311 310.1926 -61445.9216 -36858.5034 309.7915 419.0681 451.1100 348979.4547 -18.1607 -18.0481 PRESSURE: 41936000 -155.82 129.898 401.104 129.898 -450.926 213.239 401.104 213.239 -343.147 GPRESSURE: 41936000 -183.13 180.108 346.069 277.65 -465.803 200.521 551.278 205.243 -248.084 PRESSAVG: 41936000 45.4107 -18.3917 16.9342 -18.3917 -71.4249 -8.26507 16.9342 -8.26507 3.72806 GPRESSAVG: 41936000 43.6166 -16.6968 15.9513 -22.2756 -69.3188 -7.31472 18.9212 -9.54698 3.84236 TIMING: 41936000 CPU: 30129, 0.00929686/step Wall: 30129, 0.00929686/step, 20.825 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41936000 1870.1282 10507.3718 6913.0967 95.8008 -81521.0980 497.0776 0.0000 0.0000 24396.0798 -37241.5432 310.0286 -61637.6230 -37062.5295 310.6340 -316.6308 -299.0056 350859.3892 -7.4287 -7.2866 PRESSURE: 41936500 51.6088 24.6669 360.294 24.6669 -181.411 -97.8043 360.294 -97.8043 -91.2734 GPRESSURE: 41936500 27.7561 143.228 150.947 117.649 -141.105 -97.0886 390.723 -159.337 -86.8343 PRESSAVG: 41936500 69.1581 36.8519 -19.2849 36.8519 -49.0447 5.01734 -19.2849 5.01734 1.60573 GPRESSAVG: 41936500 68.4491 35.3484 -19.2101 34.7492 -49.8095 6.65276 -17.4381 5.93151 1.2761 TIMING: 41936500 CPU: 30133.7, 0.00928802/step Wall: 30133.7, 0.00928802/step, 20.8039 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41936500 1899.9561 10399.0490 6857.0399 98.3944 -81302.7534 463.1367 0.0000 0.0000 24335.6569 -37249.5205 309.2607 -61585.1774 -37076.8446 309.1973 -73.6917 -66.7277 350411.1054 7.2397 6.6385 LDB: ============= START OF LOAD BALANCING ============== 30139.9 LDB: ============== END OF LOAD BALANCING =============== 30139.9 LDB: =============== DONE WITH MIGRATION ================ 30139.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30140.2 LDB: Largest compute 3084 load 0.041612 is 12.7% of average load 0.328831 LDB: Average compute 0.011224 is 3.4% of average load 0.328831 LDB: TIME 30140.2 LOAD: AVG 0.328831 MAX 0.360565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30140.2 LOAD: AVG 0.328831 MAX 0.360565 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30140.2 LOAD: AVG 0.328831 MAX 0.345711 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30140.2 LDB: =============== DONE WITH MIGRATION ================ 30140.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41937000 133.882 93.3938 -53.5638 93.3938 49.2395 -353.19 -53.5638 -353.19 82.772 GPRESSURE: 41937000 150.941 143.985 -21.8271 -85.508 5.14591 -310.281 -87.074 -408.489 151.241 PRESSAVG: 41937000 13.6346 -11.4345 11.7092 -11.4345 -35.0226 -14.1448 11.7092 -14.1448 19.3255 GPRESSAVG: 41937000 14.4777 -10.8397 12.9178 -12.2884 -34.4394 -11.7184 11.4726 -13.6963 19.0749 TIMING: 41937000 CPU: 30138.3, 0.00932096/step Wall: 30138.3, 0.00932096/step, 20.8764 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41937000 1891.9675 10492.8939 6876.0886 91.5152 -81392.5660 628.4355 0.0000 0.0000 24407.3950 -37004.2702 310.1724 -61411.6652 -36821.0339 310.0442 88.6312 102.4426 349844.8441 -0.6875 -0.2956 PRESSURE: 41937500 -178.451 -186.007 8.18418 -186.007 522.331 -144.744 8.18418 -144.744 -399.97 GPRESSURE: 41937500 -126.506 -202.541 126.63 -138.881 383.931 -1.48664 -220.561 -12.0534 -245.531 PRESSAVG: 41937500 -1.26397 -10.9525 -36.529 -10.9525 11.9366 -31.4264 -36.529 -31.4264 8.22105 GPRESSAVG: 41937500 -1.49944 -11.9234 -35.668 -9.45958 12.7578 -31.0175 -37.5318 -31.4257 8.24981 TIMING: 41937500 CPU: 30143, 0.00927166/step Wall: 30143, 0.00927166/step, 20.7647 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41937500 1932.6312 10584.7883 6884.5076 94.5421 -81157.0624 469.5338 0.0000 0.0000 24428.1587 -36762.9007 310.4362 -61191.0595 -36599.6800 310.3547 -18.6968 3.9649 350232.6945 6.2979 6.5027 PRESSURE: 41938000 0.346785 68.3702 81.1873 68.3702 -344.78 421.081 81.1873 421.081 -114.489 GPRESSURE: 41938000 115.18 51.3343 61.796 84.0413 -411.749 180.997 33.9894 330.957 -65.6868 PRESSAVG: 41938000 82.5668 -45.8484 -15.1024 -45.8484 -39.6828 3.80494 -15.1024 3.80494 -12.1796 GPRESSAVG: 41938000 82.3804 -44.8524 -15.2754 -45.5497 -40.3602 4.43044 -15.2841 3.42585 -12.6823 TIMING: 41938000 CPU: 30147.6, 0.00933603/step Wall: 30147.6, 0.00933603/step, 20.9075 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41938000 1914.8276 10312.4046 6924.5434 82.7857 -81372.9746 552.1000 0.0000 0.0000 24511.7922 -37074.5212 311.4990 -61586.3134 -36888.6409 310.5452 -152.9739 -120.7519 350062.4661 10.2348 9.7793 PRESSURE: 41938500 7.29268 -75.3341 326.065 -75.3341 -676.835 166.179 326.065 166.179 -836.48 GPRESSURE: 41938500 -98.1073 -7.61178 273.147 -99.5247 -570.43 179.07 155.113 -34.0254 -744.62 PRESSAVG: 41938500 24.9731 -61.147 -18.8338 -61.147 1.12861 59.5716 -18.8338 59.5716 -7.76709 GPRESSAVG: 41938500 25.8969 -60.0768 -21.6283 -62.0879 0.739912 59.3988 -19.2655 58.3699 -8.6911 TIMING: 41938500 CPU: 30152.3, 0.00930085/step Wall: 30152.3, 0.00930085/step, 20.8274 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41938500 1907.5265 10378.6948 6861.9934 87.1695 -81385.7357 544.2482 0.0000 0.0000 24237.9370 -37368.1664 308.0189 -61606.1033 -37184.9440 310.0442 -502.0074 -471.0527 349740.6846 6.1115 5.9819 LDB: ============= START OF LOAD BALANCING ============== 30154.8 LDB: ============== END OF LOAD BALANCING =============== 30154.8 LDB: =============== DONE WITH MIGRATION ================ 30154.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30155.1 LDB: Largest compute 1272 load 0.039623 is 12.0% of average load 0.331257 LDB: Average compute 0.011300 is 3.4% of average load 0.331257 LDB: TIME 30155.1 LOAD: AVG 0.331257 MAX 0.354466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30155.1 LOAD: AVG 0.331257 MAX 0.354466 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30155.1 LOAD: AVG 0.331257 MAX 0.349198 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30155.1 LDB: =============== DONE WITH MIGRATION ================ 30155.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41939000 252.501 -234.022 -174.178 -234.022 -426.103 -419.894 -174.178 -419.894 -588.727 GPRESSURE: 41939000 207.908 -218.517 -236.726 -345.194 -389.042 -516.429 -141.729 -366.405 -498.85 PRESSAVG: 41939000 1.01028 -29.7053 38.529 -29.7053 -27.0091 19.4118 38.529 19.4118 0.121358 GPRESSAVG: 41939000 0.746022 -28.8804 39.4182 -30.7285 -26.8726 18.9718 40.0321 19.0715 0.598309 TIMING: 41939000 CPU: 30156.9, 0.00929664/step Wall: 30156.9, 0.00929664/step, 20.8167 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41939000 1947.6684 10468.9006 6846.2441 99.0720 -81661.6288 536.5201 0.0000 0.0000 24272.2204 -37491.0032 308.4545 -61763.2235 -37316.8709 309.1947 -254.1095 -226.6613 350322.9085 -8.6258 -8.5094 PRESSURE: 41939500 -339.262 -271.338 -0.780699 -271.338 -124.633 -53.0236 -0.780698 -53.0236 224.424 GPRESSURE: 41939500 -246.709 -317.755 -65.7838 -295.327 -68.2534 17.604 -40.5431 3.41261 148.65 PRESSAVG: 41939500 -14.2267 34.0959 -19.5335 34.0959 9.74153 -9.51692 -19.5335 -9.51692 14.2208 GPRESSAVG: 41939500 -14.42 32.6253 -22.4215 35.0969 9.91365 -7.52654 -19.7171 -9.30979 13.4301 TIMING: 41939500 CPU: 30161.6, 0.00927053/step Wall: 30161.6, 0.00927053/step, 20.757 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41939500 1941.9736 10337.7227 6857.6208 94.3381 -81566.5847 512.1025 0.0000 0.0000 24558.6744 -37264.1527 312.0948 -61822.8271 -37084.3200 310.0163 -79.8237 -55.4375 349141.1508 3.2452 2.9746 WRITING COORDINATES TO DCD FILE AT STEP 41940000 WRITING COORDINATES TO RESTART FILE AT STEP 41940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41940000 238.772 -109.493 -37.8494 -109.493 28.6426 -131.335 -37.8494 -131.335 340.614 GPRESSURE: 41940000 385.239 -19.5902 -12.6541 -147.838 -129.126 -106.886 57.5311 -203.102 438.982 PRESSAVG: 41940000 39.0814 2.51043 -57.9648 2.51043 -53.4077 -27.8734 -57.9648 -27.8734 -15.5407 GPRESSAVG: 41940000 38.387 5.04378 -57.7514 1.74691 -53.059 -26.9381 -57.4927 -29.4511 -16.4636 TIMING: 41940000 CPU: 30166.4, 0.00965778/step Wall: 30166.4, 0.00965778/step, 21.6227 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41940000 1891.0116 10404.5186 6859.4729 88.6700 -81666.5968 711.9053 0.0000 0.0000 24347.9257 -37363.0926 309.4166 -61711.0183 -37186.5157 309.5795 202.6763 231.6984 350749.0477 -9.9557 -10.3785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41940000 LDB: ============= START OF LOAD BALANCING ============== 30169.8 LDB: ============== END OF LOAD BALANCING =============== 30169.8 LDB: =============== DONE WITH MIGRATION ================ 30169.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30170.2 LDB: Largest compute 1074 load 0.041962 is 12.7% of average load 0.329516 LDB: Average compute 0.011211 is 3.4% of average load 0.329516 LDB: TIME 30170.2 LOAD: AVG 0.329516 MAX 0.359843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30170.2 LOAD: AVG 0.329516 MAX 0.359843 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30170.2 LOAD: AVG 0.329516 MAX 0.347221 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30170.2 LDB: =============== DONE WITH MIGRATION ================ 30170.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41940500 250.742 157.046 -308.289 157.046 226.047 18.2044 -308.289 18.2044 -92.1609 GPRESSURE: 41940500 347.41 43.3133 -139.829 -17.082 343.009 100.323 -244.979 -67.6379 -251.775 PRESSAVG: 41940500 3.14248 13.8931 8.79383 13.8931 27.0366 -19.6306 8.79383 -19.6306 14.4822 GPRESSAVG: 41940500 3.924 12.9891 9.62206 16.6987 27.3083 -20.2887 8.94109 -18.1375 14.2354 TIMING: 41940500 CPU: 30171.1, 0.0093294/step Wall: 30171.1, 0.0093294/step, 20.8862 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41940500 1941.8131 10495.5174 6931.7121 84.4002 -81741.5651 797.4859 0.0000 0.0000 24422.3322 -37068.3043 310.3622 -61490.6366 -36893.0374 309.2460 128.2097 146.2146 349883.9307 14.8871 15.1559 PRESSURE: 41941000 -585.889 151.799 -10.4396 151.799 311.511 36.4031 -10.4396 36.4031 10.6182 GPRESSURE: 41941000 -510.229 43.6786 67.0919 170.369 294.104 120.638 -193.73 -16.6987 -13.9931 PRESSAVG: 41941000 17.7313 -6.04559 0.167468 -6.04559 35.5069 13.6196 0.167468 13.6196 -3.15714 GPRESSAVG: 41941000 16.3958 -7.26422 0.21956 -6.7451 34.1464 13.7341 1.26008 13.788 -2.891 TIMING: 41941000 CPU: 30175.7, 0.00928196/step Wall: 30175.7, 0.00928196/step, 20.7787 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41941000 1902.1980 10465.3191 6926.9195 99.3322 -81564.0151 544.5216 0.0000 0.0000 24438.5422 -37187.1825 310.5682 -61625.7247 -37003.2483 310.7720 -87.9201 -76.7060 349485.2772 16.6937 15.8837 PRESSURE: 41941500 270.842 248.701 -385.064 248.701 329.478 203.618 -385.064 203.618 342.834 GPRESSURE: 41941500 350.258 399.964 -394.369 475.539 514.064 288.727 -398.748 305.281 173.03 PRESSAVG: 41941500 -52.7423 41.9064 -21.9692 41.9064 9.33095 57.7715 -21.9692 57.7715 28.7026 GPRESSAVG: 41941500 -54.6908 44.1786 -20.884 42.806 9.54528 58.189 -21.8472 58.9555 28.7717 TIMING: 41941500 CPU: 30180.4, 0.0092815/step Wall: 30180.4, 0.0092815/step, 20.7764 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41941500 1875.5174 10424.8080 6936.5459 92.5292 -81646.2890 806.9865 0.0000 0.0000 24276.9498 -37232.9521 308.5146 -61509.9020 -37052.6167 309.5643 314.3848 345.7839 349627.3559 -4.9029 -5.4579 LDB: ============= START OF LOAD BALANCING ============== 30184.7 LDB: ============== END OF LOAD BALANCING =============== 30184.7 LDB: =============== DONE WITH MIGRATION ================ 30184.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30185 LDB: Largest compute 1074 load 0.044445 is 13.5% of average load 0.330315 LDB: Average compute 0.011276 is 3.4% of average load 0.330315 LDB: TIME 30185 LOAD: AVG 0.330315 MAX 0.354025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30185 LOAD: AVG 0.330315 MAX 0.354025 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30185 LOAD: AVG 0.330315 MAX 0.348023 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30185.1 LDB: =============== DONE WITH MIGRATION ================ 30185.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41942000 -320.54 13.8676 31.4612 13.8676 -335.64 121.969 31.4612 121.969 -282.752 GPRESSURE: 41942000 -339.094 -26.9287 80.4274 -76.5337 -229.678 163.889 7.54264 117.512 -311.257 PRESSAVG: 41942000 -9.16423 29.2233 8.94952 29.2233 2.99875 9.24999 8.94952 9.24999 2.11348 GPRESSAVG: 41942000 -10.4585 29.2028 8.19802 27.8399 3.81854 8.16753 11.696 7.77681 2.29958 TIMING: 41942000 CPU: 30185, 0.00929487/step Wall: 30185, 0.00929487/step, 20.805 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41942000 1922.4786 10519.5173 6852.8604 81.2127 -81180.9847 450.6167 0.0000 0.0000 24385.5558 -36968.7432 309.8948 -61354.2990 -36796.5980 310.2445 -312.9775 -293.3428 351786.0452 -1.3507 -1.4468 PRESSURE: 41942500 -232.106 175.344 -138.77 175.344 396.945 -121.412 -138.77 -121.412 -187.901 GPRESSURE: 41942500 -142.513 157.523 -162.443 115.073 367.844 -218.042 -83.092 69.5696 -181.275 PRESSAVG: 41942500 34.5807 10.0853 -6.75296 10.0853 -41.373 43.66 -6.75296 43.66 10.275 GPRESSAVG: 41942500 34.2044 9.55013 -4.72734 10.3687 -43.226 42.5459 -7.34159 46.2921 9.53063 TIMING: 41942500 CPU: 30189.6, 0.0092918/step Wall: 30189.6, 0.0092918/step, 20.7968 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41942500 1910.1606 10417.9943 6882.5470 76.4203 -81685.0953 767.4426 0.0000 0.0000 24295.3498 -37335.1807 308.7485 -61630.5305 -37158.3116 309.3627 -7.6873 14.6856 349646.1815 1.1609 0.1697 PRESSURE: 41943000 79.9703 -247.43 19.8033 -247.43 -270.232 302.324 19.8033 302.324 25.4434 GPRESSURE: 41943000 84.3058 -239.443 -95.4359 -306.975 -229.935 207.61 -29.1155 239.863 47.6898 PRESSAVG: 41943000 1.55488 45.0953 -50.0483 45.0953 -40.3579 -2.33504 -50.0483 -2.33504 -21.8556 GPRESSAVG: 41943000 0.469065 45.8842 -51.97 45.7655 -41.0703 -2.02384 -51.3836 -5.13602 -22.1762 TIMING: 41943000 CPU: 30194.3, 0.00928846/step Wall: 30194.3, 0.00928846/step, 20.7881 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41943000 1838.5102 10435.5322 6929.2448 84.5641 -81365.8923 585.1371 0.0000 0.0000 24428.0644 -37064.8395 310.4350 -61492.9039 -36881.6291 309.2282 -54.9394 -32.6463 351333.8852 -20.2196 -20.9258 LDB: ============= START OF LOAD BALANCING ============== 30199.5 LDB: ============== END OF LOAD BALANCING =============== 30199.5 LDB: =============== DONE WITH MIGRATION ================ 30199.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30199.9 LDB: Largest compute 282 load 0.040770 is 12.4% of average load 0.329704 LDB: Average compute 0.011250 is 3.4% of average load 0.329704 LDB: TIME 30199.9 LOAD: AVG 0.329704 MAX 0.366546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30199.9 LOAD: AVG 0.329704 MAX 0.366546 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30199.9 LOAD: AVG 0.329704 MAX 0.34758 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30199.9 LDB: =============== DONE WITH MIGRATION ================ 30199.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41943500 -2.87487 -38.0799 -328.237 -38.0799 520.046 -163.116 -328.237 -163.116 -61.3128 GPRESSURE: 41943500 18.1978 -151.47 -237.745 -15.3291 527.729 -94.9516 -411.034 -135.455 -71.825 PRESSAVG: 41943500 -16.0139 4.99574 -31.6887 4.99574 11.1833 43.1412 -31.6887 43.1412 37.7863 GPRESSAVG: 41943500 -15.9531 4.86928 -30.8782 4.39909 11.1827 44.1395 -31.6526 44.3763 37.682 TIMING: 41943500 CPU: 30199, 0.00933313/step Wall: 30199, 0.00933313/step, 20.8868 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41943500 1932.9659 10399.6260 6943.4891 95.4590 -81727.3464 899.5637 0.0000 0.0000 24271.5192 -37184.7234 308.4456 -61456.2426 -36994.1992 310.5206 151.9528 158.0340 350401.8198 10.9852 10.9705 PRESSURE: 41944000 -205.357 -266.195 39.2832 -266.195 -426.709 143.184 39.2832 143.184 -455.108 GPRESSURE: 41944000 -237.47 -394.255 100.869 -334.073 -307.122 211.321 127.043 110.288 -484.568 PRESSAVG: 41944000 -21.1282 -35.7887 -21.4975 -35.7887 -69.7707 -33.0739 -21.4975 -33.0739 -18.3924 GPRESSAVG: 41944000 -20.3884 -35.9455 -22.7738 -33.5153 -68.9754 -32.6356 -23.8228 -32.2029 -19.7602 TIMING: 41944000 CPU: 30203.6, 0.00925432/step Wall: 30203.6, 0.00925432/step, 20.7091 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41944000 1901.9309 10424.3443 6881.7252 92.7256 -81041.4334 284.9757 0.0000 0.0000 24354.1829 -37101.5488 309.4961 -61455.7317 -36913.8406 309.6404 -362.3914 -343.0534 350662.7069 -36.4305 -36.3747 PRESSURE: 41944500 -269.689 -570.542 274.591 -570.542 -220.201 88.7098 274.591 88.7098 -212.061 GPRESSURE: 41944500 -190.206 -376.802 404.084 -412.585 -337.705 80.6749 241.735 182.965 -160.881 PRESSAVG: 41944500 -21.8997 31.8032 -33.5545 31.8032 17.6353 11.4961 -33.5545 11.4961 3.68282 GPRESSAVG: 41944500 -21.4761 32.542 -32.8238 31.1044 17.1591 10.9402 -32.9373 11.3054 4.40344 TIMING: 41944500 CPU: 30208.2, 0.00924301/step Wall: 30208.2, 0.009243/step, 20.6825 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41944500 1897.8198 10547.8086 6897.8261 92.0124 -81450.2858 600.5219 0.0000 0.0000 24522.2567 -36892.0403 311.6320 -61414.2970 -36708.1942 310.7482 -233.9835 -229.5973 350565.1191 -0.1939 0.0288 LDB: ============= START OF LOAD BALANCING ============== 30214.4 LDB: ============== END OF LOAD BALANCING =============== 30214.4 LDB: =============== DONE WITH MIGRATION ================ 30214.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30214.8 LDB: Largest compute 732 load 0.042072 is 12.8% of average load 0.328606 LDB: Average compute 0.011225 is 3.4% of average load 0.328606 LDB: TIME 30214.8 LOAD: AVG 0.328606 MAX 0.363617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30214.8 LOAD: AVG 0.328606 MAX 0.363617 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30214.8 LOAD: AVG 0.328606 MAX 0.346476 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30214.8 LDB: =============== DONE WITH MIGRATION ================ 30214.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41945000 WRITING COORDINATES TO RESTART FILE AT STEP 41945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41945000 -148.925 215.309 8.85594 215.309 -307.892 475.614 8.85594 475.614 264.233 GPRESSURE: 41945000 -3.03911 170.383 119.179 336.495 -361.985 479.336 -14.4698 576.165 256.051 PRESSAVG: 41945000 1.80848 47.785 -49.9692 47.785 -4.3398 30.92 -49.9692 30.92 27.9243 GPRESSAVG: 41945000 -0.349941 45.4669 -48.2238 47.8442 -3.33248 29.7026 -51.3421 30.6797 27.2548 TIMING: 41945000 CPU: 30212.9, 0.00942267/step Wall: 30212.9, 0.00942267/step, 21.0832 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41945000 1956.5808 10360.9451 6837.1088 84.9668 -81368.6750 680.3683 0.0000 0.0000 24174.7027 -37274.0026 307.2153 -61448.7052 -37098.1047 310.0811 -64.1947 -36.3243 350185.0943 8.4643 7.8575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41945000 PRESSURE: 41945500 287.827 -50.8279 -8.74328 -50.8279 39.3369 36.834 -8.74328 36.834 92.7782 GPRESSURE: 41945500 347.241 -149.062 -17.4186 -96.7654 106.761 42.6264 72.6213 132.476 82.0584 PRESSAVG: 41945500 84.0294 53.0174 1.02144 53.0174 -30.4974 32.0053 1.02144 32.0053 5.03902 GPRESSAVG: 41945500 84.2717 52.7959 -0.242843 51.388 -30.316 30.4353 1.28805 30.268 5.5577 TIMING: 41945500 CPU: 30217.5, 0.00926682/step Wall: 30217.5, 0.00926682/step, 20.7332 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41945500 1906.5664 10391.1308 6889.9646 94.3747 -81303.7019 552.5507 0.0000 0.0000 24353.9051 -37115.2095 309.4926 -61469.1146 -36935.9802 309.9954 139.9807 178.6868 349815.8855 19.5237 19.8378 PRESSURE: 41946000 279.292 -393.729 127.626 -393.729 -22.382 121.536 127.626 121.536 78.3863 GPRESSURE: 41946000 261.404 -317.129 165.043 -518.223 112.765 -30.7556 3.54484 103.794 82.0283 PRESSAVG: 41946000 34.4458 29.5174 -6.34132 29.5174 -18.9699 27.0029 -6.34132 27.0029 14.2326 GPRESSAVG: 41946000 34.096 28.0452 -4.04933 29.0615 -16.0083 26.6447 -5.88725 25.8854 15.0576 TIMING: 41946000 CPU: 30222.2, 0.00923734/step Wall: 30222.2, 0.00923734/step, 20.666 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41946000 1892.6589 10399.9407 6870.4567 85.0757 -81489.9240 522.3822 0.0000 0.0000 24362.9600 -37356.4498 309.6077 -61719.4098 -37183.9621 309.5427 111.7656 152.0657 350126.1787 9.9028 11.0484 PRESSURE: 41946500 232.967 152.469 64.8286 152.469 -6.39079 -294.825 64.8286 -294.825 -360.293 GPRESSURE: 41946500 265.913 331.265 191.81 64.0444 68.1893 -205.464 142.361 -256.851 -351.352 PRESSAVG: 41946500 -0.570138 -6.05876 -19.5677 -6.05876 50.8807 27.6582 -19.5677 27.6582 -24.964 GPRESSAVG: 41946500 -0.280183 -7.1249 -19.4854 -7.29366 51.4379 29.4574 -19.9172 25.2787 -25.9985 TIMING: 41946500 CPU: 30226.8, 0.00925887/step Wall: 30226.8, 0.00925887/step, 20.7129 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41946500 1903.6836 10427.6042 6870.0606 83.1773 -81767.9659 585.7310 0.0000 0.0000 24380.5517 -37517.1574 309.8312 -61897.7092 -37336.9668 309.3188 -44.5722 -5.7499 350083.1099 8.4489 8.3864 LDB: ============= START OF LOAD BALANCING ============== 30229.3 LDB: ============== END OF LOAD BALANCING =============== 30229.3 LDB: =============== DONE WITH MIGRATION ================ 30229.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30229.6 LDB: Largest compute 1404 load 0.042770 is 13.0% of average load 0.329321 LDB: Average compute 0.011244 is 3.4% of average load 0.329321 LDB: TIME 30229.6 LOAD: AVG 0.329321 MAX 0.358414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30229.6 LOAD: AVG 0.329321 MAX 0.358414 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30229.6 LOAD: AVG 0.329321 MAX 0.346913 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30229.6 LDB: =============== DONE WITH MIGRATION ================ 30229.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41947000 593.66 317.349 22.0317 317.349 256.015 -68.5824 22.0317 -68.5824 -374.859 GPRESSURE: 41947000 489.808 345.064 -69.5509 90.1427 344.187 -186.199 165.385 -88.6591 -363.263 PRESSAVG: 41947000 -18.0641 19.046 -57.9049 19.046 -46.134 39.3874 -57.9049 39.3874 -7.28491 GPRESSAVG: 41947000 -17.9003 18.5999 -58.4046 20.1908 -48.5329 38.7181 -56.9863 38.9988 -6.33581 TIMING: 41947000 CPU: 30231.5, 0.00931027/step Wall: 30231.5, 0.00931027/step, 20.8266 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41947000 1916.8348 10502.9716 6838.5483 101.0283 -81538.8096 767.3332 0.0000 0.0000 24544.3987 -36867.6948 311.9134 -61412.0935 -36681.3328 310.7062 158.2721 156.9109 350113.4297 -23.8277 -24.2563 PRESSURE: 41947500 264.682 78.5324 -261.577 78.5324 -309.736 -121.009 -261.577 -121.009 -557.571 GPRESSURE: 41947500 133.649 96.5072 -333.168 31.8727 -151.884 -35.5431 -32.8131 -280.714 -494.345 PRESSAVG: 41947500 -2.22645 13.2946 -39.4424 13.2946 -16.3797 -15.2845 -39.4424 -15.2845 6.18332 GPRESSAVG: 41947500 -3.40933 14.1112 -40.2852 11.5443 -14.5816 -13.2596 -39.3044 -13.809 4.53837 TIMING: 41947500 CPU: 30236.1, 0.00934649/step Wall: 30236.1, 0.00934649/step, 20.9063 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41947500 1938.2035 10313.0176 6869.6827 109.5487 -81207.0303 456.2651 0.0000 0.0000 24493.5101 -37026.8026 311.2667 -61520.3127 -36846.4194 311.1244 -200.8747 -170.8599 350782.7110 -4.1409 -4.4842 PRESSURE: 41948000 278.546 -80.0423 -91.798 -80.0423 352.848 333.629 -91.798 333.629 263.464 GPRESSURE: 41948000 378.145 -37.3527 -69.6207 -113.587 284.778 437.404 -328.705 378.249 317.751 PRESSAVG: 41948000 -37.1237 36.6716 -8.07239 36.6716 51.1458 -7.25182 -8.07239 -7.25182 1.86243 GPRESSAVG: 41948000 -35.9405 35.6762 -6.9811 36.5328 48.3633 -8.18317 -9.58347 -7.34771 3.38736 TIMING: 41948000 CPU: 30240.8, 0.00935392/step Wall: 30240.8, 0.00935392/step, 20.9216 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41948000 1858.7272 10449.0399 6877.6420 82.2574 -81238.9774 401.4864 0.0000 0.0000 24502.7029 -37067.1217 311.3835 -61569.8246 -36892.8558 310.7786 298.2858 326.8911 349407.5920 5.2949 5.2701 LDB: ============= START OF LOAD BALANCING ============== 30244.2 LDB: ============== END OF LOAD BALANCING =============== 30244.2 LDB: =============== DONE WITH MIGRATION ================ 30244.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30244.6 LDB: Largest compute 1118 load 0.043172 is 13.1% of average load 0.330158 LDB: Average compute 0.011285 is 3.4% of average load 0.330158 LDB: TIME 30244.6 LOAD: AVG 0.330158 MAX 0.357279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30244.6 LOAD: AVG 0.330158 MAX 0.357279 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30244.6 LOAD: AVG 0.330158 MAX 0.348032 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30244.6 LDB: =============== DONE WITH MIGRATION ================ 30244.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41948500 742.408 -90.4027 192.141 -90.4027 -202.32 -195.385 192.141 -195.385 541.925 GPRESSURE: 41948500 739.523 140.265 136.568 -245.027 -98.1744 -80.2639 453.681 -106.639 553.689 PRESSAVG: 41948500 31.2537 18.6651 35.4962 18.6651 -11.2531 8.12088 35.4962 8.12088 -5.65681 GPRESSAVG: 41948500 30.9684 19.9585 34.6228 19.7014 -12.0233 7.06721 34.7737 8.80343 -7.32856 TIMING: 41948500 CPU: 30245.5, 0.00934988/step Wall: 30245.5, 0.00934988/step, 20.9113 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41948500 1896.7473 10553.5391 6862.2972 89.1516 -81233.6644 467.4369 0.0000 0.0000 24450.9636 -36913.5286 310.7260 -61364.4922 -36734.0672 309.9301 360.6709 398.3458 349339.0118 4.7813 3.8722 PRESSURE: 41949000 98.9257 254.119 243.865 254.119 461.807 -209.451 243.865 -209.451 516.429 GPRESSURE: 41949000 -55.4976 213.009 204.199 193.054 658.122 -275.169 148.986 -132.54 522.576 PRESSAVG: 41949000 37.7284 104.566 -14.2045 104.566 -28.952 21.8657 -14.2045 21.8657 -14.4707 GPRESSAVG: 41949000 39.4008 106.315 -14.4055 107.206 -29.3029 21.5167 -16.0381 22.0203 -14.4468 TIMING: 41949000 CPU: 30250.1, 0.00933597/step Wall: 30250.1, 0.00933597/step, 20.8789 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41949000 1848.1845 10557.8753 6812.5717 81.3085 -81481.4401 737.4925 0.0000 0.0000 24407.3225 -37036.6851 310.1714 -61444.0077 -36864.4563 310.1559 359.0538 375.0666 350724.6974 -1.8981 -1.4496 PRESSURE: 41949500 -185.377 -311.663 445.734 -311.663 -197.312 -284.942 445.734 -284.942 364.811 GPRESSURE: 41949500 -124.137 -247.816 386.857 -315.836 -103.444 -273.242 424.435 -140.043 275.549 PRESSAVG: 41949500 14.1743 35.9662 -30.0168 35.9662 -2.43617 -26.5997 -30.0168 -26.5997 30.0172 GPRESSAVG: 41949500 14.4018 35.7109 -28.9726 35.5582 -1.59389 -27.3301 -31.095 -27.9216 29.2141 TIMING: 41949500 CPU: 30254.8, 0.00925956/step Wall: 30254.8, 0.00925956/step, 20.7067 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41949500 1915.1043 10353.7122 6896.9646 83.2642 -81307.3300 651.2938 0.0000 0.0000 24329.1731 -37077.8178 309.1783 -61406.9908 -36896.4477 311.0823 -5.9590 15.9894 349994.6138 13.9184 14.0073 LDB: ============= START OF LOAD BALANCING ============== 30259.1 LDB: ============== END OF LOAD BALANCING =============== 30259.1 LDB: =============== DONE WITH MIGRATION ================ 30259.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30259.5 LDB: Largest compute 1184 load 0.041437 is 12.5% of average load 0.330414 LDB: Average compute 0.011252 is 3.4% of average load 0.330414 LDB: TIME 30259.5 LOAD: AVG 0.330414 MAX 0.352994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30259.5 LOAD: AVG 0.330414 MAX 0.352994 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30259.5 LOAD: AVG 0.330414 MAX 0.347795 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30259.5 LDB: =============== DONE WITH MIGRATION ================ 30259.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41950000 WRITING COORDINATES TO RESTART FILE AT STEP 41950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41950000 -234.517 -341.622 200.946 -341.622 55.7955 -150.97 200.946 -150.97 139.508 GPRESSURE: 41950000 -179.609 -192.949 332.73 -372.67 144.473 -279.755 214.443 10.7433 111.343 PRESSAVG: 41950000 3.75613 30.1091 8.85325 30.1091 -11.7446 -13.2065 8.85325 -13.2065 5.49253 GPRESSAVG: 41950000 4.5153 32.8673 7.96185 27.294 -12.3605 -12.1914 8.23676 -11.405 5.95162 TIMING: 41950000 CPU: 30259.4, 0.00934682/step Wall: 30259.4, 0.00934682/step, 20.9005 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41950000 1897.0552 10283.6149 6868.8117 98.0699 -81178.6403 452.9327 0.0000 0.0000 24347.1407 -37231.0152 309.4066 -61578.1559 -37050.6608 309.6715 -13.0711 25.4025 350162.0745 -0.8320 -0.6312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41950000 PRESSURE: 41950500 83.5281 -32.8713 -356.339 -32.8713 178.426 43.8729 -356.339 43.8729 154.475 GPRESSURE: 41950500 102.911 -15.0293 -315.14 -5.79724 207.542 -11.2953 -139.461 -54.8963 158.94 PRESSAVG: 41950500 -3.58765 80.8106 -9.92764 80.8106 21.6805 -11.9872 -9.92764 -11.9872 19.7719 GPRESSAVG: 41950500 -3.7534 80.4066 -8.51401 81.3204 22.9935 -10.8787 -7.77118 -10.3819 19.2994 TIMING: 41950500 CPU: 30264.1, 0.00930604/step Wall: 30264.1, 0.00930604/step, 20.808 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41950500 1854.8249 10398.6291 6909.2581 85.1311 -81406.5606 583.7562 0.0000 0.0000 24275.7634 -37299.1977 308.4996 -61574.9611 -37122.6941 309.4047 138.8098 156.4643 350448.2895 12.6216 12.8465 PRESSURE: 41951000 -452.943 59.6759 166.777 59.6759 -163.1 178.815 166.777 178.815 -19.5478 GPRESSURE: 41951000 -426.225 18.2501 130.283 34.6735 -154.537 65.2214 112.313 46.4084 62.5983 PRESSAVG: 41951000 -34.3608 20.7249 -2.03246 20.7249 41.0215 61.7077 -2.03246 61.7077 47.2696 GPRESSAVG: 41951000 -32.6476 21.4319 -2.63961 21.1445 37.7982 59.0098 -2.08862 62.4023 48.0085 TIMING: 41951000 CPU: 30268.8, 0.00934653/step Wall: 30268.8, 0.00934653/step, 20.8973 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41951000 1882.4533 10417.6138 6889.0053 101.4124 -80903.2437 274.1575 0.0000 0.0000 24625.8329 -36712.7685 312.9483 -61338.6014 -36525.7827 309.9124 -211.8638 -172.7211 350057.4672 17.9768 17.7197 LDB: ============= START OF LOAD BALANCING ============== 30274 LDB: ============== END OF LOAD BALANCING =============== 30274 LDB: =============== DONE WITH MIGRATION ================ 30274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30274.4 LDB: Largest compute 1030 load 0.043293 is 13.2% of average load 0.328241 LDB: Average compute 0.011235 is 3.4% of average load 0.328241 LDB: TIME 30274.4 LOAD: AVG 0.328241 MAX 0.348773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30274.4 LOAD: AVG 0.328241 MAX 0.348773 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30274.4 LOAD: AVG 0.328241 MAX 0.345747 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30274.4 LDB: =============== DONE WITH MIGRATION ================ 30274.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41951500 631.634 130.099 -97.819 130.099 427.749 122.737 -97.819 122.737 215.16 GPRESSURE: 41951500 636.601 113.175 -134.352 186.98 354.082 57.6038 -148.539 385.228 300.332 PRESSAVG: 41951500 -40.8705 13.8996 -9.968 13.8996 -6.18737 34.6734 -9.968 34.6734 20.8841 GPRESSAVG: 41951500 -40.7903 12.5856 -7.77706 14.307 -4.89502 35.1172 -10.1657 33.874 19.1067 TIMING: 41951500 CPU: 30273.4, 0.00930946/step Wall: 30273.4, 0.00930946/step, 20.8131 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41951500 1849.6444 10426.6515 6904.9801 86.9023 -81294.6949 708.7495 0.0000 0.0000 24621.4461 -36696.3209 312.8925 -61317.7671 -36519.6064 311.0869 424.8478 430.3382 348963.7250 -8.7246 -8.8595 PRESSURE: 41952000 214.02 -166.493 215.165 -166.493 -56.1784 396.607 215.165 396.607 468.37 GPRESSURE: 41952000 260.303 -7.64195 367.58 -340.499 35.0023 373.467 64.0616 374.172 376.891 PRESSAVG: 41952000 -33.3702 -9.8674 46.2685 -9.8674 -6.06799 37.3642 46.2685 37.3642 -15.6808 GPRESSAVG: 41952000 -33.7565 -8.55828 45.0403 -9.57683 -6.45215 38.3104 48.8445 36.8207 -15.4157 TIMING: 41952000 CPU: 30278.1, 0.00926172/step Wall: 30278.1, 0.00926172/step, 20.7051 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41952000 1858.6363 10566.4706 6917.1597 92.7196 -81172.8883 492.9921 0.0000 0.0000 24549.1567 -36695.7534 311.9739 -61244.9100 -36515.1899 311.9288 208.7372 224.0654 350250.1672 -18.3730 -18.5415 PRESSURE: 41952500 -325.793 14.712 -367.169 14.712 -388.124 0.241013 -367.169 0.241013 -122.679 GPRESSURE: 41952500 -300.856 -103.737 -222.809 64.4686 -396.287 72.1946 -206.161 36.5004 -136.895 PRESSAVG: 41952500 -25.0296 47.7292 -15.3144 47.7292 3.40306 7.71978 -15.3144 7.71978 -2.58936 GPRESSAVG: 41952500 -24.9311 48.3808 -16.314 48.4695 2.33315 6.21636 -15.6521 9.20785 -2.97435 TIMING: 41952500 CPU: 30282.7, 0.00924505/step Wall: 30282.7, 0.00924505/step, 20.6665 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41952500 1919.0670 10595.4561 6906.3524 92.5859 -81365.7167 543.4703 0.0000 0.0000 24696.3416 -36612.4434 313.8443 -61308.7851 -36434.3608 314.0235 -278.8653 -278.0128 350921.6148 -8.0720 -8.5241 LDB: ============= START OF LOAD BALANCING ============== 30288.9 LDB: ============== END OF LOAD BALANCING =============== 30288.9 LDB: =============== DONE WITH MIGRATION ================ 30288.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30289.2 LDB: Largest compute 1316 load 0.039364 is 12.0% of average load 0.327824 LDB: Average compute 0.011222 is 3.4% of average load 0.327824 LDB: TIME 30289.2 LOAD: AVG 0.327824 MAX 0.358138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30289.2 LOAD: AVG 0.327824 MAX 0.358138 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30289.2 LOAD: AVG 0.327824 MAX 0.345297 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30289.2 LDB: =============== DONE WITH MIGRATION ================ 30289.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41953000 39.996 -400.091 242.198 -400.091 114.229 24.0666 242.198 24.0666 -695.994 GPRESSURE: 41953000 -101.37 -307.155 173.926 -173.227 174.369 18.5301 416.443 -146.654 -583.28 PRESSAVG: 41953000 -103.486 51.813 -35.8313 51.813 72.7187 -22.5309 -35.8313 -22.5309 10.6292 GPRESSAVG: 41953000 -103.004 53.5298 -36.0444 52.3766 71.4301 -24.8715 -35.1286 -21.507 11.9586 TIMING: 41953000 CPU: 30287.3, 0.00930293/step Wall: 30287.3, 0.00930293/step, 20.7946 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41953000 1937.5483 10423.7850 6874.7185 94.7759 -81251.7497 451.0056 0.0000 0.0000 24283.5103 -37186.4062 308.5980 -61469.9164 -37007.4640 310.4494 -180.5897 -170.0936 350562.5649 -6.7127 -6.5383 PRESSURE: 41953500 230.704 -144.599 -20.0574 -144.599 1.5177 -344.266 -20.0574 -344.266 308.802 GPRESSURE: 41953500 178.073 -209.935 14.5111 -107.591 102.409 -317.039 -20.0989 -349.79 301.586 PRESSAVG: 41953500 -12.3234 47.1389 28.0937 47.1389 22.9162 -16.0862 28.0937 -16.0862 18.9356 GPRESSAVG: 41953500 -14.041 47.5445 27.4578 46.2282 23.1793 -15.5306 27.9671 -14.9113 19.0614 TIMING: 41953500 CPU: 30292, 0.00926339/step Wall: 30292, 0.00926339/step, 20.705 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41953500 1927.1651 10378.5504 6901.7674 98.2044 -81647.9136 707.4093 0.0000 0.0000 24292.0085 -37342.8085 308.7060 -61634.8170 -37162.8355 308.8704 180.3411 194.0227 348825.4687 9.8428 9.3999 PRESSURE: 41954000 117.413 85.2046 16.8853 85.2046 -144.624 -81.4734 16.8853 -81.4734 -158.191 GPRESSURE: 41954000 213.091 173.539 60.8987 224.165 -105.035 -71.4472 23.7011 -137.812 -296.257 PRESSAVG: 41954000 -35.1661 -26.6542 -10.7808 -26.6542 46.1495 -6.42823 -10.7808 -6.42823 -22.7397 GPRESSAVG: 41954000 -35.0774 -25.2803 -12.4786 -28.0188 45.4743 -8.67505 -10.9729 -5.84748 -24.1288 TIMING: 41954000 CPU: 30296.6, 0.00930292/step Wall: 30296.6, 0.00930292/step, 20.792 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41954000 1890.1368 10332.8628 6887.7077 100.2107 -81375.6801 433.5139 0.0000 0.0000 24469.9029 -37261.3451 310.9667 -61731.2480 -37082.0029 309.0334 -61.8009 -62.7334 349218.8923 -3.9188 -4.5773 PRESSURE: 41954500 5.09099 95.3437 159.581 95.3437 139.128 -69.2732 159.581 -69.2732 2.46868 GPRESSURE: 41954500 77.9908 12.4365 148.73 132.981 110.432 44.5421 135.229 -126.232 51.6981 PRESSAVG: 41954500 -96.1167 18.1614 -0.659296 18.1614 59.0963 -7.07981 -0.659296 -7.07981 0.650719 GPRESSAVG: 41954500 -93.8887 18.4686 -1.55446 19.1157 58.0855 -7.21154 2.69421 -6.9683 1.76704 TIMING: 41954500 CPU: 30301.3, 0.00933804/step Wall: 30301.3, 0.00933804/step, 20.8692 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41954500 1956.0005 10485.0987 6854.7238 82.5086 -81357.7488 598.2111 0.0000 0.0000 24288.1175 -37093.0885 308.6566 -61381.2061 -36919.9495 309.7256 48.8958 80.0403 350539.4324 -12.1232 -11.3454 LDB: ============= START OF LOAD BALANCING ============== 30303.7 LDB: ============== END OF LOAD BALANCING =============== 30303.7 LDB: =============== DONE WITH MIGRATION ================ 30303.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30304.1 LDB: Largest compute 1404 load 0.040977 is 12.5% of average load 0.328235 LDB: Average compute 0.011251 is 3.4% of average load 0.328235 LDB: TIME 30304.1 LOAD: AVG 0.328235 MAX 0.353477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30304.1 LOAD: AVG 0.328235 MAX 0.353477 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30304.1 LOAD: AVG 0.328235 MAX 0.345276 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30304.1 LDB: =============== DONE WITH MIGRATION ================ 30304.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41955000 WRITING COORDINATES TO RESTART FILE AT STEP 41955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41955000 463.616 92.4183 -190.599 92.4183 -449.895 -112.418 -190.599 -112.418 379.144 GPRESSURE: 41955000 385.451 -27.4415 -252.978 121.361 -219.21 53.894 -95.9391 -103.923 342.9 PRESSAVG: 41955000 -34.1836 36.9709 -51.1028 36.9709 34.5687 15.0318 -51.1028 15.0318 22.8747 GPRESSAVG: 41955000 -34.7718 38.6563 -51.2936 36.8596 36.3656 15.6197 -51.1948 13.5611 21.5448 TIMING: 41955000 CPU: 30305.9, 0.00932486/step Wall: 30305.9, 0.00932486/step, 20.8385 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41955000 1878.3775 10396.7933 6916.0531 90.1660 -81496.5933 779.7416 0.0000 0.0000 24113.3979 -37322.0638 306.4362 -61435.4617 -37150.8370 309.9605 130.9550 169.7138 349192.5852 7.7532 7.7129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41955000 PRESSURE: 41955500 -405.685 183.723 -6.66284 183.723 115.175 13.3864 -6.66284 13.3864 -264.423 GPRESSURE: 41955500 -225.667 308.631 -157.133 97.3058 110.308 93.3564 116.347 -37.1257 -307.164 PRESSAVG: 41955500 -33.8006 0.274714 -33.0527 0.274714 38.6354 -19.904 -33.0527 -19.904 -13.0199 GPRESSAVG: 41955500 -33.6794 1.99082 -31.8268 2.15132 40.4347 -21.4129 -32.1281 -17.0849 -14.7007 TIMING: 41955500 CPU: 30310.6, 0.00933212/step Wall: 30310.6, 0.00933212/step, 20.8534 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41955500 1891.0668 10455.0242 6886.2294 96.3412 -81503.8964 706.8857 0.0000 0.0000 24457.8851 -37010.4639 310.8140 -61468.3490 -36829.0573 309.9484 -184.9776 -140.8412 351310.0505 -2.7284 -2.6485 PRESSURE: 41956000 66.8435 147.619 -213.337 147.619 -104.83 26.4237 -213.337 26.4237 113.871 GPRESSURE: 41956000 78.3555 -19.8571 31.1825 149.38 -26.2956 -12.3445 -145.218 29.6946 111.717 PRESSAVG: 41956000 -36.3569 60.5554 -19.1717 60.5554 56.9637 -14.2371 -19.1717 -14.2371 23.4323 GPRESSAVG: 41956000 -37.2966 59.9506 -17.4125 61.6487 57.533 -14.8744 -20.4189 -14.7721 23.1674 TIMING: 41956000 CPU: 30315.2, 0.00925794/step Wall: 30315.2, 0.00925794/step, 20.6864 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41956000 1909.0908 10409.7306 6905.3553 90.2568 -81615.1536 835.0257 0.0000 0.0000 24392.2404 -37073.4541 309.9798 -61465.6945 -36885.0133 310.7030 25.2948 54.5922 350496.2453 14.6797 14.4679 LDB: ============= START OF LOAD BALANCING ============== 30318.6 LDB: ============== END OF LOAD BALANCING =============== 30318.6 LDB: =============== DONE WITH MIGRATION ================ 30318.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30319 LDB: Largest compute 1404 load 0.040363 is 12.4% of average load 0.326087 LDB: Average compute 0.011189 is 3.4% of average load 0.326087 LDB: TIME 30319 LOAD: AVG 0.326087 MAX 0.355285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30319 LOAD: AVG 0.326087 MAX 0.355285 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30319 LOAD: AVG 0.326087 MAX 0.343754 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30319 LDB: =============== DONE WITH MIGRATION ================ 30319 Info: useSync: 1 useProxySync: 0 PRESSURE: 41956500 220.586 -262.384 44.0385 -262.384 155.471 68.2029 44.0385 68.2029 238.283 GPRESSURE: 41956500 226.819 -247.422 66.0644 -186.772 70.7579 59.7792 -1.88404 -9.60528 310.794 PRESSAVG: 41956500 1.02004 24.5686 7.49646 24.5686 -29.387 37.6458 7.49646 37.6458 9.7095 GPRESSAVG: 41956500 -0.0450952 26.0534 7.34234 26.1714 -30.5225 37.9516 9.47798 35.3209 9.86135 TIMING: 41956500 CPU: 30319.9, 0.00928555/step Wall: 30319.9, 0.00928555/step, 20.7468 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41956500 1907.7117 10387.2059 6878.4672 82.3548 -81104.7473 460.4188 0.0000 0.0000 24418.0879 -36970.5011 310.3082 -61388.5890 -36797.0379 309.7702 204.7800 202.7902 350487.3551 -6.2192 -6.9021 PRESSURE: 41957000 -310.094 443.134 -138.72 443.134 435.521 288.725 -138.72 288.725 -308.881 GPRESSURE: 41957000 -293.713 137.286 -76.6166 303.111 453.705 214.809 -99.2298 413.099 -319.12 PRESSAVG: 41957000 26.8408 49.6164 62.3212 49.6164 44.8832 -17.4332 62.3212 -17.4332 8.1971 GPRESSAVG: 41957000 26.9946 48.2764 61.6812 48.3642 46.6698 -18.0976 60.6604 -16.0864 6.07201 TIMING: 41957000 CPU: 30324.5, 0.00923045/step Wall: 30324.5, 0.00923045/step, 20.6224 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41957000 1889.8680 10508.6481 6939.1948 89.7096 -81362.5244 819.3745 0.0000 0.0000 24209.4708 -36906.2585 307.6571 -61115.7293 -36736.1080 310.2644 -61.1513 -53.0428 351357.1220 26.6404 26.5788 PRESSURE: 41957500 448.416 140.182 -50.5701 140.182 17.6466 -87.9706 -50.5701 -87.9706 191.567 GPRESSURE: 41957500 354.754 173.33 -111.706 223.706 201.108 -197.362 37.8235 -65.5621 133.082 PRESSAVG: 41957500 -15.3929 -10.743 55.2007 -10.743 39.124 -5.75158 55.2007 -5.75157 -8.11963 GPRESSAVG: 41957500 -15.0541 -8.28972 57.5159 -11.9958 38.6323 -5.76326 54.3135 -5.49994 -7.35093 TIMING: 41957500 CPU: 30329.1, 0.00926613/step Wall: 30329.1, 0.00926613/step, 20.7008 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41957500 1891.6815 10420.2950 6881.6426 81.5181 -81131.6712 595.9405 0.0000 0.0000 24449.4433 -36811.1502 310.7067 -61260.5934 -36645.9632 310.9775 219.2098 229.6480 350502.0736 5.2038 5.4091 LDB: ============= START OF LOAD BALANCING ============== 30333.4 LDB: ============== END OF LOAD BALANCING =============== 30333.4 LDB: =============== DONE WITH MIGRATION ================ 30333.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30333.8 LDB: Largest compute 3310 load 0.040446 is 12.3% of average load 0.329020 LDB: Average compute 0.011211 is 3.4% of average load 0.329020 LDB: TIME 30333.8 LOAD: AVG 0.32902 MAX 0.347919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30333.8 LOAD: AVG 0.32902 MAX 0.347919 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30333.8 LOAD: AVG 0.32902 MAX 0.346708 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30333.8 LDB: =============== DONE WITH MIGRATION ================ 30333.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41958000 60.1499 -122.757 41.824 -122.757 215.964 12.0368 41.824 12.0368 -213.465 GPRESSURE: 41958000 149.679 83.6806 -81.8055 26.1839 247.745 -74.733 -10.7747 35.4638 -233.464 PRESSAVG: 41958000 -1.99566 61.3408 29.2909 61.3408 13.1453 49.6924 29.2909 49.6924 10.9241 GPRESSAVG: 41958000 -1.86439 59.659 27.7119 64.6132 14.875 50.2923 30.1269 48.7651 10.7929 TIMING: 41958000 CPU: 30333.8, 0.00926235/step Wall: 30333.8, 0.00926235/step, 20.6911 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41958000 1910.9636 10298.9691 6920.0128 93.0451 -81825.6034 890.8754 0.0000 0.0000 24285.8405 -37425.8969 308.6276 -61711.7374 -37245.9461 311.2286 20.8829 54.6532 351155.2822 7.3579 7.9345 PRESSURE: 41958500 461.696 0.537498 64.3947 0.537498 249.364 277.448 64.3947 277.448 -56.4042 GPRESSURE: 41958500 389.84 26.8304 -0.849937 -1.40309 413.935 146.686 57.2933 174.121 -176.665 PRESSAVG: 41958500 -10.5074 72.3712 -25.3474 72.3712 -15.0065 -29.0004 -25.3474 -29.0004 -14.4623 GPRESSAVG: 41958500 -11.8067 70.7727 -25.1962 71.3159 -14.9923 -28.0849 -23.0085 -29.4821 -15.1163 TIMING: 41958500 CPU: 30338.4, 0.00921422/step Wall: 30338.4, 0.00921422/step, 20.5823 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41958500 1940.0303 10345.0149 6926.3492 87.4704 -81592.1105 728.1297 0.0000 0.0000 24393.3955 -37171.7203 309.9944 -61565.1158 -36995.0237 308.8366 218.2186 209.0370 350703.5504 -13.3254 -13.9718 PRESSURE: 41959000 263.763 -210.196 -50.7774 -210.196 185.994 246.323 -50.7774 246.323 189.055 GPRESSURE: 41959000 213.935 -222.693 1.55007 -239.966 153.195 344.23 73.1439 185.495 290.248 PRESSAVG: 41959000 61.9945 35.9827 3.33126 35.9827 -53.7647 35.4661 3.33126 35.4661 -4.25524 GPRESSAVG: 41959000 61.1916 34.1787 2.34418 36.1002 -54.7266 35.2792 2.30661 35.6671 -5.00627 TIMING: 41959000 CPU: 30343, 0.00922097/step Wall: 30343, 0.00922097/step, 20.5961 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41959000 1911.9558 10376.0335 6900.7784 84.2830 -81575.4073 613.3732 0.0000 0.0000 24521.7054 -37167.2781 311.6250 -61688.9834 -36987.3452 309.7530 212.9374 219.1261 350643.2841 1.3249 0.4862 LDB: ============= START OF LOAD BALANCING ============== 30348.2 LDB: ============== END OF LOAD BALANCING =============== 30348.2 LDB: =============== DONE WITH MIGRATION ================ 30348.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30348.6 LDB: Largest compute 1118 load 0.040839 is 12.4% of average load 0.328147 LDB: Average compute 0.011216 is 3.4% of average load 0.328147 LDB: TIME 30348.6 LOAD: AVG 0.328147 MAX 0.348478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30348.6 LOAD: AVG 0.328147 MAX 0.348478 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30348.6 LOAD: AVG 0.328147 MAX 0.345471 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30348.6 LDB: =============== DONE WITH MIGRATION ================ 30348.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41959500 373.352 97.4024 -20.2178 97.4024 -210.052 45.8397 -20.2178 45.8397 458.12 GPRESSURE: 41959500 289.43 59.2344 245.125 116.104 10.8171 -8.45747 22.7131 -198.101 413.127 PRESSAVG: 41959500 -29.3889 -58.4087 1.82727 -58.4087 13.1448 47.1011 1.82727 47.1011 6.76495 GPRESSAVG: 41959500 -29.1338 -57.2064 2.92047 -58.0287 14.1537 47.5653 0.0570543 48.621 9.29495 TIMING: 41959500 CPU: 30347.6, 0.00920991/step Wall: 30347.6, 0.00920991/step, 20.5701 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41959500 1959.7220 10292.1943 6840.8934 73.9411 -81431.5412 728.1903 0.0000 0.0000 24541.5255 -36995.0746 311.8769 -61536.6000 -36812.2927 311.3802 207.1399 237.7915 350270.2177 -3.1597 -1.8951 WRITING COORDINATES TO DCD FILE AT STEP 41960000 WRITING COORDINATES TO RESTART FILE AT STEP 41960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41960000 39.566 75.9751 101.188 75.9751 -208.908 318.3 101.188 318.3 -424.567 GPRESSURE: 41960000 64.9123 181.556 81.9156 58.0345 -183.81 263.984 55.2428 377.131 -324.676 PRESSAVG: 41960000 -47.2146 -74.4472 -29.1048 -74.4472 -11.185 23.6926 -29.1048 23.6926 7.78316 GPRESSAVG: 41960000 -46.3663 -73.2424 -30.0272 -73.4159 -10.9047 24.8593 -28.6787 24.429 6.23852 TIMING: 41960000 CPU: 30352.2, 0.00928881/step Wall: 30352.2, 0.00928881/step, 20.745 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41960000 1924.5790 10305.1923 6897.6940 93.2820 -81396.3539 751.4742 0.0000 0.0000 24553.9811 -36870.1513 312.0352 -61424.1324 -36694.1797 310.8581 -197.9697 -147.8580 352139.0251 -16.8722 -17.0108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41960000 PRESSURE: 41960500 -504.529 -19.7525 -374.123 -19.7525 -78.1371 236.461 -374.123 236.461 -254.381 GPRESSURE: 41960500 -367.567 -111.912 -396.227 128.005 -96.0527 216.509 -299.806 358.76 -329.402 PRESSAVG: 41960500 32.0347 21.615 -56.5769 21.615 -26.76 14.1437 -56.5769 14.1437 17.7665 GPRESSAVG: 41960500 31.1135 22.1618 -55.1291 19.316 -26.3778 15.2886 -55.6153 16.1974 17.0744 TIMING: 41960500 CPU: 30356.9, 0.00926264/step Wall: 30356.9, 0.00926264/step, 20.6853 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41960500 1983.9510 10398.9407 6862.7581 81.1763 -81498.2002 576.3004 0.0000 0.0000 24510.3072 -37084.7664 311.4802 -61595.0736 -36892.3049 310.1588 -279.0157 -264.3406 350149.2151 7.6804 7.2701 LDB: ============= START OF LOAD BALANCING ============== 30363 LDB: ============== END OF LOAD BALANCING =============== 30363 LDB: =============== DONE WITH MIGRATION ================ 30363 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30363.4 LDB: Largest compute 3083 load 0.043023 is 13.1% of average load 0.329051 LDB: Average compute 0.011248 is 3.4% of average load 0.329051 LDB: TIME 30363.4 LOAD: AVG 0.329051 MAX 0.355547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30363.4 LOAD: AVG 0.329051 MAX 0.355547 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30363.4 LOAD: AVG 0.329051 MAX 0.346565 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30363.4 LDB: =============== DONE WITH MIGRATION ================ 30363.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41961000 -324.03 -65.1465 134.284 -65.1465 -305.171 53.7579 134.284 53.7579 49.3434 GPRESSURE: 41961000 -314.685 -234.958 127.36 -61.9086 -321.081 21.4 150.197 71.4071 40.5071 PRESSAVG: 41961000 -29.7729 -10.202 -10.1651 -10.202 -13.176 39.9711 -10.1651 39.9711 1.79942 GPRESSAVG: 41961000 -29.9244 -10.8411 -9.76627 -7.89949 -11.5841 39.253 -10.2877 40.5584 2.78812 TIMING: 41961000 CPU: 30361.5, 0.00931972/step Wall: 30361.5, 0.00931972/step, 20.8115 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41961000 1895.3914 10393.8719 6889.7038 96.9377 -81478.1693 613.9940 0.0000 0.0000 24542.6315 -37045.6390 311.8910 -61588.2705 -36863.5113 311.4408 -193.2859 -198.4194 351255.4141 -13.7165 -12.9068 PRESSURE: 41961500 -214.869 -180.675 -254.796 -180.675 -383.06 154.305 -254.796 154.305 -795.323 GPRESSURE: 41961500 -215.54 -84.1476 -305.201 -285.403 -406.508 -35.6998 -259.375 -12.5609 -692.761 PRESSAVG: 41961500 -11.0568 -37.9713 6.7023 -37.9713 13.6608 41.8483 6.7023 41.8483 -24.6085 GPRESSAVG: 41961500 -9.09548 -37.6223 5.0449 -36.0853 13.4704 42.1925 8.10056 43.8022 -24.8318 TIMING: 41961500 CPU: 30366.2, 0.0092894/step Wall: 30366.2, 0.0092894/step, 20.7424 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41961500 1898.5811 10517.1668 6971.2147 83.0216 -81585.2704 783.8807 0.0000 0.0000 24372.9437 -36958.4619 309.7345 -61331.4055 -36781.0915 310.2802 -464.4175 -438.2698 352343.9793 -7.3348 -6.8190 PRESSURE: 41962000 -54.8486 -53.4283 293.759 -53.4283 -609.894 93.6688 293.759 93.6688 -512.903 GPRESSURE: 41962000 -137.655 81.1239 230.938 -170.717 -573.567 64.9639 322.608 60.897 -399.643 PRESSAVG: 41962000 -0.641355 1.56739 -36.913 1.56739 5.38621 -4.06105 -36.913 -4.06105 -5.73458 GPRESSAVG: 41962000 -1.78874 2.64775 -36.3539 -0.137087 5.6639 -4.92529 -38.5656 -4.79118 -5.33673 TIMING: 41962000 CPU: 30370.8, 0.00923374/step Wall: 30370.8, 0.00923374/step, 20.6169 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41962000 1863.7591 10303.7976 6926.1740 101.5007 -81320.0633 562.8515 0.0000 0.0000 24271.4311 -37290.5494 308.4445 -61561.9805 -37103.3389 309.4047 -392.5485 -370.2884 352838.3748 -0.3299 -0.4872 PRESSURE: 41962500 -72.5446 311.203 159.162 311.203 319.154 -48.441 159.162 -48.441 823.061 GPRESSURE: 41962500 62.7052 219.742 195.184 165.723 143.657 -69.9384 47.339 -47.1872 991.311 PRESSAVG: 41962500 -37.3927 12.7306 -12.9868 12.7306 63.3295 16.0506 -12.9868 16.0506 -14.1708 GPRESSAVG: 41962500 -37.7685 12.3082 -13.8652 12.287 62.4198 16.3296 -13.3903 15.2756 -15.0601 TIMING: 41962500 CPU: 30375.4, 0.00922691/step Wall: 30375.4, 0.00922691/step, 20.6003 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41962500 1908.9125 10538.0809 6914.6585 95.1237 -81626.5352 682.1730 0.0000 0.0000 24303.3015 -37184.2850 308.8495 -61487.5865 -37015.7617 309.3440 356.5567 399.2245 349650.2698 3.9220 3.1971 LDB: ============= START OF LOAD BALANCING ============== 30377.9 LDB: ============== END OF LOAD BALANCING =============== 30377.9 LDB: =============== DONE WITH MIGRATION ================ 30377.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30378.2 LDB: Largest compute 282 load 0.039985 is 12.2% of average load 0.329091 LDB: Average compute 0.011257 is 3.4% of average load 0.329091 LDB: TIME 30378.2 LOAD: AVG 0.329091 MAX 0.351096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30378.2 LOAD: AVG 0.329091 MAX 0.351096 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30378.2 LOAD: AVG 0.329091 MAX 0.346991 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30378.2 LDB: =============== DONE WITH MIGRATION ================ 30378.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41963000 135.358 -90.7355 160.76 -90.7355 314.91 -50.2072 160.76 -50.2072 563.084 GPRESSURE: 41963000 171.238 -103.091 64.2055 -37.9602 317.056 -60.2818 -136.084 107.872 554.639 PRESSAVG: 41963000 -59.0929 -14.6395 9.27248 -14.6395 99.1566 13.8606 9.27248 13.8606 23.2332 GPRESSAVG: 41963000 -60.0497 -14.7095 9.26479 -16.6591 99.1133 12.2154 8.67663 16.5559 24.8738 TIMING: 41963000 CPU: 30380, 0.00920796/step Wall: 30380, 0.00920796/step, 20.5568 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41963000 1877.9316 10234.9615 6910.1385 81.2706 -81623.6746 835.9313 0.0000 0.0000 24386.0334 -37297.4077 309.9009 -61683.4411 -37115.5078 309.5395 337.7841 347.6445 351297.2109 21.0990 21.3125 PRESSURE: 41963500 -25.6845 -49.2999 98.3283 -49.2999 584.487 170.366 98.3283 170.366 191.72 GPRESSURE: 41963500 115.292 -15.7721 147.764 -33.1537 602.82 -13.1603 43.6616 180.477 111.047 PRESSAVG: 41963500 -30.224 -26.0007 -7.04274 -26.0007 63.4978 36.8624 -7.04274 36.8624 20.182 GPRESSAVG: 41963500 -29.861 -26.9187 -6.72746 -24.7412 64.0106 36.653 -7.47703 37.0087 18.9831 TIMING: 41963500 CPU: 30384.6, 0.00919605/step Wall: 30384.6, 0.00919605/step, 20.5289 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41963500 1882.8166 10347.8235 6903.1851 103.3229 -81577.0766 903.9645 0.0000 0.0000 24462.3318 -36973.6321 310.8705 -61435.9639 -36799.6163 310.0101 250.1740 276.3864 352051.7691 17.8186 17.7109 PRESSURE: 41964000 -168.587 28.0068 288.89 28.0068 246.821 61.3772 288.89 61.3772 325.635 GPRESSURE: 41964000 -134.444 -18.9824 453.52 16.0291 275.512 27.2036 160.615 115.859 340.072 PRESSAVG: 41964000 -13.8978 12.533 -2.97413 12.533 -0.422309 18.8348 -2.97413 18.8348 39.3858 GPRESSAVG: 41964000 -12.3393 10.9071 -2.39591 13.7574 -0.598366 21.059 -0.601423 17.9189 39.5829 TIMING: 41964000 CPU: 30389.2, 0.00922707/step Wall: 30389.2, 0.00922707/step, 20.5969 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41964000 1883.4957 10353.0276 6905.8235 79.7699 -81422.2222 669.9407 0.0000 0.0000 24573.6442 -36956.5206 312.2851 -61530.1648 -36776.7254 310.9198 134.6232 160.3801 349888.0646 8.3552 8.8817 LDB: ============= START OF LOAD BALANCING ============== 30392.6 LDB: ============== END OF LOAD BALANCING =============== 30392.6 LDB: =============== DONE WITH MIGRATION ================ 30392.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30393 LDB: Largest compute 3084 load 0.041600 is 12.7% of average load 0.327427 LDB: Average compute 0.011212 is 3.4% of average load 0.327427 LDB: TIME 30393 LOAD: AVG 0.327427 MAX 0.358434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30393 LOAD: AVG 0.327427 MAX 0.358434 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30393 LOAD: AVG 0.327427 MAX 0.344419 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30393 LDB: =============== DONE WITH MIGRATION ================ 30393 Info: useSync: 1 useProxySync: 0 PRESSURE: 41964500 -111.486 -98.2506 -181.004 -98.2506 300.967 30.1138 -181.004 30.1138 586.679 GPRESSURE: 41964500 128.082 -175.371 -89.8086 -91.756 231.425 13.046 -162.611 204.185 473.967 PRESSAVG: 41964500 -8.6671 26.8693 -10.9754 26.8693 -13.9269 61.2292 -10.9754 61.2292 -10.8536 GPRESSAVG: 41964500 -9.51218 27.0532 -10.8344 26.3808 -13.5158 60.0735 -12.5133 59.6411 -10.8867 TIMING: 41964500 CPU: 30393.9, 0.00929123/step Wall: 30393.9, 0.00929123/step, 20.7388 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41964500 1939.0752 10155.4405 6913.1065 90.1762 -81260.7102 665.7283 0.0000 0.0000 24372.4930 -37124.6904 309.7288 -61497.1834 -36950.4954 309.1936 258.7198 277.8244 351415.0286 -11.1492 -11.3049 WRITING COORDINATES TO DCD FILE AT STEP 41965000 WRITING COORDINATES TO RESTART FILE AT STEP 41965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41965000 -510.612 -136.82 -180.803 -136.82 -47.5632 -200.33 -180.803 -200.33 35.1167 GPRESSURE: 41965000 -454.008 -71.2054 -106.909 -188 -30.3358 -24.7625 -249.683 -160.182 -17.2568 PRESSAVG: 41965000 0.245976 12.2279 -17.6994 12.2279 56.7216 64.8857 -17.6994 64.8857 -26.9124 GPRESSAVG: 41965000 -0.659038 14.3296 -16.2581 14.0689 58.2357 66.2494 -16.9413 63.0301 -25.5541 TIMING: 41965000 CPU: 30398.5, 0.0092944/step Wall: 30398.5, 0.0092944/step, 20.7446 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41965000 1884.9290 10260.2152 6951.5478 97.3717 -80828.3217 230.3584 0.0000 0.0000 24304.4900 -37099.4096 308.8646 -61403.8996 -36913.8043 309.5218 -174.3530 -167.2003 351701.1912 10.0184 10.6742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41965000 PRESSURE: 41965500 -27.2264 270.133 -18.3461 270.133 430.342 -40.7093 -18.3461 -40.7093 513.567 GPRESSURE: 41965500 57.694 249.868 -120.517 303.56 511.789 -4.14099 27.3276 49.7145 448.106 PRESSAVG: 41965500 -29.876 56.0434 -6.9047 56.0434 54.618 -13.7146 -6.9047 -13.7146 5.70571 GPRESSAVG: 41965500 -29.5262 54.5929 -4.98169 56.5747 55.8541 -13.9727 -6.72115 -13.5106 6.77312 TIMING: 41965500 CPU: 30403.1, 0.00927829/step Wall: 30403.1, 0.00927829/step, 20.7073 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41965500 1868.7410 10449.6720 6904.2804 94.8785 -81740.2747 778.8065 0.0000 0.0000 24396.0233 -37247.8730 310.0278 -61643.8963 -37060.8716 309.2914 305.5609 339.1963 349169.6551 10.1493 11.0337 LDB: ============= START OF LOAD BALANCING ============== 30407.5 LDB: ============== END OF LOAD BALANCING =============== 30407.5 LDB: =============== DONE WITH MIGRATION ================ 30407.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30407.8 LDB: Largest compute 1118 load 0.041899 is 12.6% of average load 0.331240 LDB: Average compute 0.011319 is 3.4% of average load 0.331240 LDB: TIME 30407.8 LOAD: AVG 0.33124 MAX 0.35932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30407.9 LOAD: AVG 0.33124 MAX 0.35932 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30407.9 LOAD: AVG 0.33124 MAX 0.349126 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30407.9 LDB: =============== DONE WITH MIGRATION ================ 30407.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41966000 127.209 163.041 -304.181 163.041 163.03 -210.356 -304.181 -210.356 654.606 GPRESSURE: 41966000 104.322 8.89529 -242.402 212.277 233.084 -297.756 -336.618 -153.525 638.948 PRESSAVG: 41966000 -8.48619 10.6313 60.4091 10.6313 37.9629 19.3326 60.4091 19.3326 14.6849 GPRESSAVG: 41966000 -8.81863 10.7022 59.2181 10.4567 37.9822 20.494 60.2002 17.7105 12.5632 TIMING: 41966000 CPU: 30407.8, 0.00931782/step Wall: 30407.8, 0.00931782/step, 20.7943 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41966000 1893.7603 10545.4276 6941.9435 78.0946 -81390.0985 603.6371 0.0000 0.0000 24251.5121 -37075.7234 308.1914 -61327.2355 -36907.1385 309.7486 314.9484 325.4515 350234.0698 14.7205 13.9089 PRESSURE: 41966500 -253.969 -98.098 110.325 -98.098 95.0473 168.81 110.325 168.81 -12.737 GPRESSURE: 41966500 -225.247 51.1227 -1.54135 25.0649 166.247 156.774 -31.7481 231.022 -72.9814 PRESSAVG: 41966500 1.46253 -18.4412 -10.2481 -18.4412 8.47598 54.2511 -10.2481 54.2511 11.8764 GPRESSAVG: 41966500 -0.257392 -19.2044 -10.5731 -17.5549 8.22513 53.9656 -11.2339 55.9963 12.0605 TIMING: 41966500 CPU: 30412.4, 0.00920971/step Wall: 30412.4, 0.00920971/step, 20.5517 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41966500 1960.6211 10485.3111 6873.1523 87.1830 -81506.3899 578.2650 0.0000 0.0000 24413.8394 -37108.0181 310.2542 -61521.8575 -36933.0730 310.6693 -57.2196 -43.9939 348961.3124 7.2716 6.6761 PRESSURE: 41967000 -71.051 -68.5401 -94.4189 -68.5401 494.483 297.831 -94.4189 297.831 -224.675 GPRESSURE: 41967000 4.66847 -146.688 41.6625 1.59514 504.039 267.56 -181.73 131.549 -234.403 PRESSAVG: 41967000 -52.1706 -35.2289 -35.4286 -35.2289 65.3516 -13.0318 -35.4286 -13.0318 6.00976 GPRESSAVG: 41967000 -51.9495 -37.6268 -35.7653 -33.7293 65.3522 -11.1221 -33.7211 -12.6911 6.067 TIMING: 41967000 CPU: 30417, 0.00925287/step Wall: 30417, 0.00925287/step, 20.6468 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41967000 1873.8485 10527.4385 6977.3099 85.7747 -81292.8781 581.3319 0.0000 0.0000 24359.6077 -36887.5671 309.5651 -61247.1748 -36707.7072 311.1906 66.2522 91.4346 350271.2914 6.3969 6.4899 LDB: ============= START OF LOAD BALANCING ============== 30422.3 LDB: ============== END OF LOAD BALANCING =============== 30422.3 LDB: =============== DONE WITH MIGRATION ================ 30422.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30422.7 LDB: Largest compute 1118 load 0.041000 is 12.5% of average load 0.328932 LDB: Average compute 0.011251 is 3.4% of average load 0.328932 LDB: TIME 30422.7 LOAD: AVG 0.328932 MAX 0.353025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30422.7 LOAD: AVG 0.328932 MAX 0.353025 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30422.7 LOAD: AVG 0.328932 MAX 0.346402 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30422.7 LDB: =============== DONE WITH MIGRATION ================ 30422.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41967500 489.33 450.177 136.528 450.177 753.497 38.9765 136.528 38.9765 315.966 GPRESSURE: 41967500 430.013 353.391 60.278 486.205 729.85 -60.0127 162.362 105.926 438.239 PRESSAVG: 41967500 -74.7022 -28.3548 33.5141 -28.3548 51.9374 24.8273 33.5141 24.8273 18.6663 GPRESSAVG: 41967500 -74.2214 -27.1728 33.0444 -28.2349 51.3103 26.1184 35.4254 25.9384 21.8979 TIMING: 41967500 CPU: 30421.7, 0.00929359/step Wall: 30421.7, 0.00929359/step, 20.7363 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41967500 1872.2556 10550.8846 6885.8807 99.1338 -81741.2471 761.6781 0.0000 0.0000 24669.1916 -36902.2227 313.4993 -61571.4143 -36726.5616 311.1989 519.5975 532.7005 349287.0674 -1.3661 -0.3377 PRESSURE: 41968000 436.512 -63.0381 -95.4332 -63.0381 51.5205 -64.8153 -95.4332 -64.8153 -120.717 GPRESSURE: 41968000 368.44 -234.897 87.2757 -112.317 220.908 18.0211 82.3575 -167.293 -129.127 PRESSAVG: 41968000 -33.1413 -23.4617 -34.2872 -23.4617 92.9561 -8.43865 -34.2872 -8.43865 26.3695 GPRESSAVG: 41968000 -33.6777 -23.6991 -33.1537 -26.3281 93.6309 -7.98165 -34.3093 -9.15487 25.9048 TIMING: 41968000 CPU: 30426.3, 0.0092598/step Wall: 30426.3, 0.0092598/step, 20.6596 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41968000 1972.0908 10468.5014 6839.0562 91.8487 -81405.7936 671.8856 0.0000 0.0000 24282.8931 -37079.5178 308.5902 -61362.4108 -36902.6417 311.0982 122.4383 153.4068 350444.6124 28.7281 28.6193 PRESSURE: 41968500 395.221 10.9738 63.8176 10.9738 810.543 200.649 63.8176 200.649 268.152 GPRESSURE: 41968500 354.091 -216.92 135.806 -140.441 772.754 147.084 83.6366 105.879 423.206 PRESSAVG: 41968500 -27.8054 11.4213 -28.1448 11.4213 28.4952 19.7133 -28.1448 19.7133 11.9803 GPRESSAVG: 41968500 -30.2349 11.2119 -28.6646 12.1159 29.0428 18.5152 -28.3469 17.5395 10.8506 TIMING: 41968500 CPU: 30431, 0.00927663/step Wall: 30431, 0.00927663/step, 20.6959 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41968500 1842.5226 10457.1434 6915.7684 91.8399 -81214.2644 705.0133 0.0000 0.0000 24300.6912 -36901.2856 308.8163 -61201.9768 -36729.3858 311.1563 491.3050 516.6834 350552.9144 4.2233 3.2195 LDB: ============= START OF LOAD BALANCING ============== 30437.1 LDB: ============== END OF LOAD BALANCING =============== 30437.1 LDB: =============== DONE WITH MIGRATION ================ 30437.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30437.5 LDB: Largest compute 3084 load 0.042293 is 12.9% of average load 0.327898 LDB: Average compute 0.011243 is 3.4% of average load 0.327898 LDB: TIME 30437.5 LOAD: AVG 0.327898 MAX 0.351279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30437.5 LOAD: AVG 0.327898 MAX 0.351279 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30437.5 LOAD: AVG 0.327898 MAX 0.344931 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30437.5 LDB: =============== DONE WITH MIGRATION ================ 30437.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41969000 -220.514 -235.475 98.216 -235.475 -440.663 -275.741 98.216 -275.741 270.009 GPRESSURE: 41969000 -209.603 -36.7806 4.37437 -210.512 -241.061 -311.998 -61.892 -245.018 156.298 PRESSAVG: 41969000 11.1214 2.57249 -35.1245 2.57249 40.6815 24.6569 -35.1245 24.6569 -14.1888 GPRESSAVG: 41969000 11.0062 2.68902 -34.9669 3.16645 41.5823 26.0729 -34.9863 24.9372 -14.6149 TIMING: 41969000 CPU: 30435.6, 0.00930814/step Wall: 30435.6, 0.00930814/step, 20.7649 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41969000 1849.9582 10334.5078 6932.7751 93.5581 -81391.2975 661.7970 0.0000 0.0000 24541.9575 -36976.7439 311.8824 -61518.7014 -36799.8962 310.5200 -130.3893 -98.1220 350135.5931 12.5380 12.6579 PRESSURE: 41969500 -46.0287 62.3484 441.438 62.3484 -570.767 48.8253 441.438 48.8253 -44.3206 GPRESSURE: 41969500 25.6635 -38.406 356.888 -43.952 -488.744 48.705 493.986 25.1789 -109.854 PRESSAVG: 41969500 -4.5366 -21.2956 8.15764 -21.2956 -17.1698 50.9224 8.15764 50.9224 -2.00741 GPRESSAVG: 41969500 -6.58652 -23.8205 8.47158 -19.042 -18.3018 49.6972 8.32301 51.0923 -0.39908 TIMING: 41969500 CPU: 30440.2, 0.00923612/step Wall: 30440.2, 0.00923612/step, 20.603 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41969500 1942.6505 10408.4839 6877.3808 94.5159 -81384.3643 557.8050 0.0000 0.0000 24390.0302 -37113.4980 309.9517 -61503.5282 -36936.3267 311.0298 -220.3720 -190.9782 349978.3402 -7.9046 -8.4291 WRITING COORDINATES TO DCD FILE AT STEP 41970000 WRITING COORDINATES TO RESTART FILE AT STEP 41970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41970000 149.888 -52.8674 195.436 -52.8674 -368.96 -448.916 195.436 -448.916 -85.6268 GPRESSURE: 41970000 77.0138 -124.287 283.473 -124.623 -60.3834 -399.999 -12.3699 -425.29 -195.758 PRESSAVG: 41970000 -29.2257 -14.1265 2.50469 -14.1265 20.9764 8.05357 2.50469 8.05357 -0.115097 GPRESSAVG: 41970000 -28.5919 -13.6474 3.49726 -14.2439 22.1821 7.81771 2.40028 5.77556 0.0507965 TIMING: 41970000 CPU: 30444.9, 0.00925279/step Wall: 30444.9, 0.00925279/step, 20.6389 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41970000 1924.2463 10234.9653 6909.3197 93.5189 -81543.1039 697.2579 0.0000 0.0000 24433.9523 -37249.8435 310.5098 -61683.7957 -37075.1180 309.6388 -101.5662 -59.7090 349743.2661 -2.7881 -2.1197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41970000 PRESSURE: 41970500 -94.8978 -20.011 179.819 -20.011 -86.7824 132.347 179.819 132.347 -219.989 GPRESSURE: 41970500 -26.8249 82.7086 324.807 79.4131 -120.656 434.366 90.1177 113.713 -237.07 PRESSAVG: 41970500 -99.4367 -3.00974 40.3719 -3.00974 31.3217 12.6684 40.3719 12.6684 -9.94939 GPRESSAVG: 41970500 -97.2407 -3.9042 39.0241 -2.97253 30.9801 14.2122 40.173 11.4132 -9.40892 TIMING: 41970500 CPU: 30449.5, 0.00926804/step Wall: 30449.5, 0.00926804/step, 20.6716 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41970500 1955.0673 10526.6229 6891.6054 79.5468 -81312.9314 586.2024 0.0000 0.0000 24222.3983 -37051.4883 307.8214 -61273.8866 -36877.7194 308.9126 -133.8896 -128.1838 350622.1096 -26.0215 -25.2232 LDB: ============= START OF LOAD BALANCING ============== 30451.9 LDB: ============== END OF LOAD BALANCING =============== 30451.9 LDB: =============== DONE WITH MIGRATION ================ 30451.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30452.3 LDB: Largest compute 3083 load 0.041890 is 12.8% of average load 0.328540 LDB: Average compute 0.011240 is 3.4% of average load 0.328540 LDB: TIME 30452.3 LOAD: AVG 0.32854 MAX 0.352337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30452.3 LOAD: AVG 0.32854 MAX 0.352337 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30452.3 LOAD: AVG 0.32854 MAX 0.345726 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30452.3 LDB: =============== DONE WITH MIGRATION ================ 30452.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41971000 150.65 39.2929 162.439 39.2929 433.556 157.414 162.439 157.414 589.596 GPRESSURE: 41971000 143.113 -8.63416 118.311 138.353 530.914 96.579 70.9115 280.612 566.796 PRESSAVG: 41971000 -94.736 14.5025 -0.831265 14.5025 53.4396 -26.1494 -0.831265 -26.1494 10.4689 GPRESSAVG: 41971000 -95.4846 14.1085 0.0839918 15.218 54.8777 -28.1347 -2.57386 -26.4684 9.62377 TIMING: 41971000 CPU: 30454.1, 0.00924662/step Wall: 30454.1, 0.00924662/step, 20.6225 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41971000 1957.0910 10350.9550 6853.2540 81.4754 -81735.0192 758.8784 0.0000 0.0000 24296.2887 -37437.0767 308.7604 -61733.3654 -37258.9967 309.4836 391.2675 413.6077 349116.8448 -10.2758 -10.3277 PRESSURE: 41971500 402.939 -35.6902 -52.1101 -35.6902 459.909 77.108 -52.1101 77.108 436.686 GPRESSURE: 41971500 362.79 -19.0533 -68.0166 -60.2039 451.412 140.723 -154.141 40.7794 585.497 PRESSAVG: 41971500 -17.5047 44.4432 -4.51634 44.4432 -17.8856 10.6968 -4.51634 10.6968 -6.4318 GPRESSAVG: 41971500 -18.6004 43.7326 -2.78202 44.2395 -18.5014 10.5932 -4.61681 11.5774 -5.38001 TIMING: 41971500 CPU: 30458.7, 0.00921451/step Wall: 30458.7, 0.00921451/step, 20.5496 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41971500 1930.8234 10380.8524 6887.3054 103.9267 -81831.1976 892.5161 0.0000 0.0000 24495.4763 -37140.2972 311.2917 -61635.7735 -36959.1391 308.0090 433.1779 466.5665 349605.1480 -13.9407 -14.1606 PRESSURE: 41972000 -301.791 174.582 94.1847 174.582 -16.1822 404.167 94.1847 404.167 -349.589 GPRESSURE: 41972000 -368.563 200.598 176.777 24.4413 21.0706 308.756 -45.6646 242.315 -276.499 PRESSAVG: 41972000 -0.41557 -52.794 52.2477 -52.794 30.2737 31.7413 52.2477 31.7413 -11.1425 GPRESSAVG: 41972000 -2.79116 -52.5574 53.1224 -54.1782 30.802 28.7266 53.858 31.8886 -9.7245 TIMING: 41972000 CPU: 30463.3, 0.00923652/step Wall: 30463.3, 0.00923652/step, 20.5974 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41972000 1903.3454 10419.0474 6862.2538 89.0271 -81136.8293 332.0125 0.0000 0.0000 24644.8179 -36886.3253 313.1896 -61531.1431 -36695.5853 309.9073 -222.5209 -207.9971 349845.0334 6.2385 6.0955 LDB: ============= START OF LOAD BALANCING ============== 30466.7 LDB: ============== END OF LOAD BALANCING =============== 30466.7 LDB: =============== DONE WITH MIGRATION ================ 30466.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30467.1 LDB: Largest compute 3083 load 0.042156 is 12.8% of average load 0.329442 LDB: Average compute 0.011252 is 3.4% of average load 0.329442 LDB: TIME 30467.1 LOAD: AVG 0.329442 MAX 0.351696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30467.1 LOAD: AVG 0.329442 MAX 0.351696 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30467.1 LOAD: AVG 0.329442 MAX 0.346947 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30467.1 LDB: =============== DONE WITH MIGRATION ================ 30467.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41972500 -189.654 -140.917 -103.449 -140.917 -15.4505 573.557 -103.449 573.557 -319.001 GPRESSURE: 41972500 -197.471 -76.8428 32.6003 27.7257 -24.9793 516.195 -219.749 360.643 -241.725 PRESSAVG: 41972500 -25.8057 -36.2488 55.449 -36.2488 6.57315 47.225 55.449 47.225 0.657509 GPRESSAVG: 41972500 -27.3784 -34.9846 53.605 -37.0732 8.54943 48.1146 56.407 46.0546 -0.338303 TIMING: 41972500 CPU: 30468, 0.00925409/step Wall: 30468, 0.00925409/step, 20.6353 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41972500 1903.8391 10331.2599 6882.9220 83.4783 -81344.0199 757.2579 0.0000 0.0000 24267.0514 -37118.2112 308.3888 -61385.2626 -36939.5686 310.2242 -174.7018 -154.7251 351412.1464 -6.1917 -6.3891 PRESSURE: 41973000 -166.64 84.6103 -201.4 84.6103 149.615 -177.202 -201.4 -177.202 316.169 GPRESSURE: 41973000 -151.294 237.531 -56.9338 -59.6188 239.804 -288.127 90.7736 -79.5802 216.701 PRESSAVG: 41973000 -13.8472 14.7728 15.3502 14.7728 55.0316 33.8518 15.3502 33.8518 27.4707 GPRESSAVG: 41973000 -13.1144 16.4287 18.0985 14.2558 54.5798 35.9255 15.5995 34.5614 27.5494 TIMING: 41973000 CPU: 30472.6, 0.00927676/step Wall: 30472.6, 0.00927676/step, 20.6846 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41973000 1831.9312 10466.6085 6946.5994 98.6393 -81243.4766 604.6040 0.0000 0.0000 24197.3945 -37097.6996 307.5036 -61295.0941 -36915.3929 308.6763 99.7149 101.7371 351053.4603 22.8850 23.0049 PRESSURE: 41973500 523.171 -9.75539 -229.853 -9.75539 -270.933 149.303 -229.853 149.303 -109.008 GPRESSURE: 41973500 442.392 25.5826 -174.905 245.237 -202.2 292.821 -156.571 102.314 -71.4614 PRESSAVG: 41973500 -46.8696 -0.467461 29.7534 -0.467461 43.0812 -11.9248 29.7534 -11.9248 -21.2924 GPRESSAVG: 41973500 -46.089 -1.29648 29.0108 2.30386 43.2083 -13.0278 29.6612 -10.965 -21.2407 TIMING: 41973500 CPU: 30477.2, 0.00926216/step Wall: 30477.2, 0.00926216/step, 20.6508 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41973500 1872.8691 10460.4997 6910.7543 100.2154 -81618.8667 789.0855 0.0000 0.0000 24389.4915 -37095.9511 309.9448 -61485.4426 -36926.2045 310.0079 47.7433 56.2437 351003.0335 -8.3602 -8.0405 LDB: ============= START OF LOAD BALANCING ============== 30481.5 LDB: ============== END OF LOAD BALANCING =============== 30481.5 LDB: =============== DONE WITH MIGRATION ================ 30481.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30481.9 LDB: Largest compute 3084 load 0.040543 is 12.4% of average load 0.327164 LDB: Average compute 0.011191 is 3.4% of average load 0.327164 LDB: TIME 30481.9 LOAD: AVG 0.327164 MAX 0.350284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30481.9 LOAD: AVG 0.327164 MAX 0.350284 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30481.9 LOAD: AVG 0.327164 MAX 0.344686 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30481.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30481.9 PRESSURE: 41974000 112.616 -227.868 -170.694 -227.868 466.507 327.406 -170.694 327.406 -419.76 GPRESSURE: 41974000 -5.55668 -342.517 -177.305 -210.914 551.914 382.676 -184.142 412.628 -354.2 PRESSAVG: 41974000 -48.1633 17.726 -19.4708 17.726 -8.25625 -21.3677 -19.4708 -21.3677 18.2724 GPRESSAVG: 41974000 -47.6684 14.7957 -19.1752 15.8845 -6.61925 -21.4542 -18.4656 -19.5886 18.6458 TIMING: 41974000 CPU: 30481.8, 0.00922318/step Wall: 30481.8, 0.00922318/step, 20.5626 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41974000 1936.0578 10488.1571 6873.5120 103.7925 -81351.7545 623.5578 0.0000 0.0000 24461.3612 -36865.3160 310.8582 -61326.6772 -36685.6762 309.4585 53.1210 64.0523 351290.8710 -12.7157 -11.8806 PRESSURE: 41974500 -322.442 -151.828 197.735 -151.828 -155.498 -439.882 197.735 -439.882 77.7837 GPRESSURE: 41974500 -237.817 -26.6803 310.457 -109.922 -84.7389 -223.541 97.83 -394.098 -56.6323 PRESSAVG: 41974500 -12.7093 54.5202 32.0666 54.5202 22.4189 -11.6465 32.0666 -11.6465 -19.2123 GPRESSAVG: 41974500 -12.4025 55.8045 31.2779 54.4071 22.2093 -11.7308 31.7093 -14.0389 -21.2665 TIMING: 41974500 CPU: 30486.5, 0.00925903/step Wall: 30486.5, 0.00925903/step, 20.6412 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41974500 1895.7993 10516.8912 6856.1271 99.3378 -81412.4848 646.4592 0.0000 0.0000 24578.5494 -36819.3208 312.3474 -61397.8702 -36641.5148 311.2664 -133.3854 -126.3959 350938.0376 -3.1676 -3.8199 WRITING COORDINATES TO DCD FILE AT STEP 41975000 WRITING COORDINATES TO RESTART FILE AT STEP 41975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41975000 -165.314 5.43404 -33.8142 5.43404 -171.09 123.718 -33.8142 123.718 -445.377 GPRESSURE: 41975000 -93.731 -45.5282 -75.8737 -3.72731 -131.447 -76.9557 162.053 31.2148 -475.33 PRESSAVG: 41975000 -0.488131 14.8872 -52.7136 14.8872 24.4441 27.7304 -52.7136 27.7304 5.30856 GPRESSAVG: 41975000 -0.858343 14.7999 -52.6365 15.8046 23.1303 24.8345 -51.4315 28.0936 7.20815 TIMING: 41975000 CPU: 30491.1, 0.00924912/step Wall: 30491.1, 0.00924912/step, 20.6178 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41975000 1941.3098 10517.1058 6873.8996 86.9841 -81001.8369 371.3694 0.0000 0.0000 24500.6624 -36710.5058 311.3576 -61211.1683 -36533.0353 311.3717 -260.5936 -233.5026 351682.1377 9.7549 9.8267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41975000 LDB: ============= START OF LOAD BALANCING ============== 30496.3 LDB: ============== END OF LOAD BALANCING =============== 30496.3 LDB: =============== DONE WITH MIGRATION ================ 30496.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30496.7 LDB: Largest compute 1118 load 0.043951 is 13.4% of average load 0.328395 LDB: Average compute 0.011228 is 3.4% of average load 0.328395 LDB: TIME 30496.7 LOAD: AVG 0.328395 MAX 0.351889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30496.7 LOAD: AVG 0.328395 MAX 0.351889 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30496.7 LOAD: AVG 0.328395 MAX 0.346008 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30496.7 LDB: =============== DONE WITH MIGRATION ================ 30496.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41975500 -856.324 -258.085 247.131 -258.085 -587.184 156.997 247.131 156.997 -515.653 GPRESSURE: 41975500 -735.576 -173.179 172.622 -172.197 -569.314 193.024 227.805 251.728 -581.487 PRESSAVG: 41975500 31.5361 -18.7228 16.3523 -18.7228 -73.0557 9.9409 16.3523 9.9409 12.6834 GPRESSAVG: 41975500 30.9216 -17.9648 15.3032 -19.1637 -71.8375 10.0227 17.2654 8.9531 14.3489 TIMING: 41975500 CPU: 30495.7, 0.00919724/step Wall: 30495.7, 0.00919724/step, 20.5009 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41975500 1908.0657 10405.2730 6902.9789 101.9287 -80890.5510 440.0929 0.0000 0.0000 24461.5684 -36670.6434 310.8608 -61132.2118 -36496.6559 311.1500 -653.0534 -628.7925 353385.1052 -9.6120 -8.8557 PRESSURE: 41976000 283.439 146.204 420.646 146.204 104.715 -216.219 420.646 -216.219 -178.803 GPRESSURE: 41976000 359.544 116.508 151.25 29.9542 -0.217891 -249.97 413.081 -48.6905 -71.2347 PRESSAVG: 41976000 35.471 34.1314 -9.49119 34.1314 -7.42662 27.952 -9.49119 27.952 -0.3681 GPRESSAVG: 41976000 33.7704 33.0903 -10.7362 33.8588 -6.27368 26.2027 -10.1286 27.7319 0.873137 TIMING: 41976000 CPU: 30500.3, 0.00924092/step Wall: 30500.3, 0.00924092/step, 20.597 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41976000 1985.3420 10409.4973 6903.8180 91.7484 -81755.7602 982.2495 0.0000 0.0000 24479.7163 -36903.3887 311.0914 -61383.1049 -36720.6763 311.5338 69.7838 96.0305 351407.0894 9.2254 9.4566 PRESSURE: 41976500 -77.7677 252.377 63.441 252.377 343.343 502.113 63.441 502.113 -88.351 GPRESSURE: 41976500 -28.6362 93.7642 192.279 263.836 259.238 538.782 -126.475 405.2 -37.2509 PRESSAVG: 41976500 2.6435 80.777 21.1997 80.777 -33.3565 -0.543231 21.1997 -0.543231 -11.8017 GPRESSAVG: 41976500 3.05036 80.5042 23.0544 81.6861 -34.223 0.689628 21.2688 -0.534477 -11.674 TIMING: 41976500 CPU: 30504.9, 0.00924954/step Wall: 30504.9, 0.00924953/step, 20.6149 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41976500 1946.4501 10519.0779 6934.0782 98.4427 -81727.0652 829.2604 0.0000 0.0000 24412.1290 -36987.6269 310.2325 -61399.7559 -36812.6479 311.3988 59.0749 64.4502 352494.9441 -14.1716 -14.2822 LDB: ============= START OF LOAD BALANCING ============== 30511.1 LDB: ============== END OF LOAD BALANCING =============== 30511.1 LDB: =============== DONE WITH MIGRATION ================ 30511.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30511.5 LDB: Largest compute 798 load 0.040992 is 12.5% of average load 0.328980 LDB: Average compute 0.011261 is 3.4% of average load 0.328980 LDB: TIME 30511.5 LOAD: AVG 0.32898 MAX 0.359375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30511.5 LOAD: AVG 0.32898 MAX 0.359375 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30511.5 LOAD: AVG 0.32898 MAX 0.344991 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30511.5 LDB: =============== DONE WITH MIGRATION ================ 30511.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41977000 -442.912 117.28 45.9784 117.28 -576.931 105.768 45.9784 105.768 -204.855 GPRESSURE: 41977000 -278.907 -54.72 -86.0829 61.1834 -531.29 33.0708 53.9422 208.196 -309.511 PRESSAVG: 41977000 20.5661 83.7374 -13.3691 83.7374 16.3351 -56.4586 -13.3691 -56.4586 7.82626 GPRESSAVG: 41977000 18.0303 83.7614 -14.0216 83.7226 18.9997 -56.8532 -13.5291 -54.9211 5.52838 TIMING: 41977000 CPU: 30509.6, 0.00929395/step Wall: 30509.6, 0.00929396/step, 20.7126 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41977000 1920.9797 10497.9752 6923.8757 105.8216 -81078.6080 318.3801 0.0000 0.0000 24528.7753 -36782.8005 311.7149 -61311.5757 -36593.4115 312.0339 -408.2328 -373.2359 350939.7822 14.9092 14.1861 PRESSURE: 41977500 -305.2 -59.5074 66.843 -59.5074 -7.24568 624.829 66.843 624.829 -127.052 GPRESSURE: 41977500 -252.947 -75.9003 -29.5215 -196.181 109.233 503.343 -88.2838 751.73 -199.57 PRESSAVG: 41977500 -32.9175 -16.2186 36.7181 -16.2186 6.44729 -50.3988 36.7181 -50.3988 7.71764 GPRESSAVG: 41977500 -33.3639 -16.5046 36.9788 -14.3997 4.67241 -51.4985 36.1234 -47.2863 8.56349 TIMING: 41977500 CPU: 30514.2, 0.00926375/step Wall: 30514.2, 0.00926375/step, 20.644 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41977500 1886.1983 10509.2053 6972.9332 101.3325 -81510.0304 722.2360 0.0000 0.0000 24606.1694 -36711.9558 312.6984 -61318.1252 -36533.9452 311.2589 -146.4994 -114.4278 350395.6975 -6.2509 -6.7093 PRESSURE: 41978000 84.7267 55.0931 -159.661 55.0931 311.652 264.247 -159.661 264.247 321.725 GPRESSURE: 41978000 76.4887 41.9708 -43.4551 45.4248 275.181 419.824 -130.571 100.38 452.185 PRESSAVG: 41978000 -20.8006 -26.0773 -5.07349 -26.0773 66.1206 58.8986 -5.07349 58.8986 -30.1221 GPRESSAVG: 41978000 -19.225 -27.2613 -4.87811 -27.0085 67.2887 58.2961 -4.4432 59.7611 -30.5377 TIMING: 41978000 CPU: 30518.8, 0.00924483/step Wall: 30518.8, 0.00924483/step, 20.6006 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41978000 1904.0799 10465.9677 6860.2581 92.0116 -81544.1775 851.9680 0.0000 0.0000 24598.5321 -36771.3601 312.6013 -61369.8923 -36593.4699 311.4181 239.3679 267.9514 350127.4796 5.0660 5.8420 PRESSURE: 41978500 100.903 10.0214 -10.4619 10.0214 198.034 -249.288 -10.4619 -249.288 579.569 GPRESSURE: 41978500 172.089 -88.5529 -141.998 21.0024 129.162 -371.999 130.928 -422.539 697.519 PRESSAVG: 41978500 -21.7297 -21.7121 -15.5217 -21.7121 6.6809 -33.5487 -15.5217 -33.5487 -5.92246 GPRESSAVG: 41978500 -20.9543 -20.497 -14.3377 -20.2132 6.14378 -33.08 -16.8772 -36.0782 -6.29198 TIMING: 41978500 CPU: 30523.5, 0.00924225/step Wall: 30523.5, 0.00924225/step, 20.5935 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41978500 1876.3896 10436.6118 6928.0720 88.5530 -81565.5543 877.2859 0.0000 0.0000 24223.5964 -37135.0456 307.8366 -61358.6420 -36954.9361 310.7979 292.8353 332.9238 350545.3517 -6.9904 -7.0342 LDB: ============= START OF LOAD BALANCING ============== 30525.9 LDB: ============== END OF LOAD BALANCING =============== 30525.9 LDB: =============== DONE WITH MIGRATION ================ 30525.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30526.3 LDB: Largest compute 3369 load 0.041165 is 12.5% of average load 0.328507 LDB: Average compute 0.011232 is 3.4% of average load 0.328507 LDB: TIME 30526.3 LOAD: AVG 0.328507 MAX 0.355985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30526.3 LOAD: AVG 0.328507 MAX 0.355985 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30526.3 LOAD: AVG 0.328507 MAX 0.345868 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30526.3 LDB: =============== DONE WITH MIGRATION ================ 30526.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41979000 -224.633 -164.929 -50.5313 -164.929 718.196 -240.956 -50.5313 -240.956 714.343 GPRESSURE: 41979000 -81.2198 -324.213 -160.899 -164.281 746.479 -285.305 -78.966 -222.791 616.996 PRESSAVG: 41979000 8.65481 5.32972 -22.3341 5.32972 -32.1658 -26.9987 -22.3341 -26.9987 19.4134 GPRESSAVG: 41979000 8.61058 5.07051 -23.0267 6.25405 -31.691 -25.7542 -24.066 -26.6319 18.4108 TIMING: 41979000 CPU: 30528.1, 0.00931822/step Wall: 30528.1, 0.00931822/step, 20.7615 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41979000 1887.0705 10430.0134 6884.1575 80.8659 -81840.6677 928.1408 0.0000 0.0000 24587.1045 -37043.3150 312.4561 -61630.4195 -36855.5648 310.0321 402.6354 427.4185 350989.0203 -1.3659 -1.5565 PRESSURE: 41979500 -134.851 163.876 156.527 163.876 50.4453 -48.9513 156.527 -48.9513 -562.254 GPRESSURE: 41979500 -160.523 145.541 42.5616 -148.742 141.477 -135.588 228.603 -39.1488 -542.205 PRESSAVG: 41979500 -31.4354 -44.7065 -24.9515 -44.7065 19.8668 -26.1015 -24.9515 -26.1015 3.66245 GPRESSAVG: 41979500 -31.7398 -45.1499 -24.2679 -44.3717 18.6641 -26.2083 -24.0123 -28.7028 4.14298 TIMING: 41979500 CPU: 30532.8, 0.00927485/step Wall: 30532.8, 0.00927486/step, 20.6636 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41979500 1852.7653 10425.2728 6948.6048 80.2245 -81708.4525 808.6285 0.0000 0.0000 24565.4528 -37027.5038 312.1810 -61592.9566 -36852.7659 310.2642 -215.5531 -187.0838 351449.0990 -2.6354 -2.9776 WRITING COORDINATES TO DCD FILE AT STEP 41980000 WRITING COORDINATES TO RESTART FILE AT STEP 41980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41980000 97.9659 -7.31429 194.203 -7.31429 331.822 -200.532 194.203 -200.532 280.74 GPRESSURE: 41980000 201.807 -64.0011 275.085 -93.3122 279.629 -119.703 1.55722 7.051 316.031 PRESSAVG: 41980000 -32.4347 -40.1511 0.875047 -40.1511 5.46827 14.2093 0.875047 14.2093 11.5078 GPRESSAVG: 41980000 -32.7818 -40.9853 1.70532 -41.3008 5.61667 14.8265 2.52768 15.7866 9.87441 TIMING: 41980000 CPU: 30537.4, 0.00929748/step Wall: 30537.4, 0.00929748/step, 20.7127 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41980000 1926.6377 10555.0421 6923.6186 89.8826 -81466.9445 549.5738 0.0000 0.0000 24353.0734 -37069.1163 309.4820 -61422.1897 -36892.3364 309.7833 236.8427 265.8220 349349.9823 -5.1529 -5.7636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41980000 LDB: ============= START OF LOAD BALANCING ============== 30540.8 LDB: ============== END OF LOAD BALANCING =============== 30540.8 LDB: =============== DONE WITH MIGRATION ================ 30540.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30541.2 LDB: Largest compute 454 load 0.041533 is 12.6% of average load 0.329384 LDB: Average compute 0.011237 is 3.4% of average load 0.329384 LDB: TIME 30541.2 LOAD: AVG 0.329384 MAX 0.353733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30541.2 LOAD: AVG 0.329384 MAX 0.353733 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30541.2 LOAD: AVG 0.329384 MAX 0.346736 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30541.2 LDB: =============== DONE WITH MIGRATION ================ 30541.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41980500 -46.9654 -8.57061 -139.403 -8.57061 144.588 -157.408 -139.403 -157.408 94.1829 GPRESSURE: 41980500 37.5283 -15.1829 -202.368 -134.591 94.9797 -23.9958 -140.657 -52.3187 48.555 PRESSAVG: 41980500 45.5325 15.2078 34.0267 15.2078 -17.7616 -8.77988 34.0267 -8.77988 -16.7257 GPRESSAVG: 41980500 46.7455 15.646 34.6511 14.5416 -19.9777 -7.27388 33.2895 -8.03682 -16.5622 TIMING: 41980500 CPU: 30542.1, 0.00937043/step Wall: 30542.1, 0.00937043/step, 20.8739 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41980500 1913.8700 10564.3337 6819.3070 89.1539 -81377.3029 841.8683 0.0000 0.0000 24488.3343 -36660.4358 311.2009 -61148.7701 -36471.5643 311.2106 63.9350 60.3543 351853.6335 3.6817 3.4019 PRESSURE: 41981000 -376.334 173.574 78.577 173.574 -193.251 -126.183 78.577 -126.183 131.426 GPRESSURE: 41981000 -356.451 111.567 70.0256 106.38 -189.016 -233.893 -25.9762 -287.733 242.6 PRESSAVG: 41981000 26.5267 6.73703 -0.465927 6.73703 9.6423 -11.8091 -0.465927 -11.8091 -13.4882 GPRESSAVG: 41981000 28.3111 8.17008 1.3475 6.56475 9.82694 -14.7435 -2.9691 -11.1136 -15.1374 TIMING: 41981000 CPU: 30546.7, 0.00925074/step Wall: 30546.7, 0.00925074/step, 20.606 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41981000 1898.4547 10383.0600 6876.8520 93.2109 -81295.8837 725.5977 0.0000 0.0000 24319.0954 -36999.6130 309.0502 -61318.7084 -36824.9625 311.7605 -146.0532 -100.9558 352333.4115 7.5603 7.6669 PRESSURE: 41981500 210.095 -212.022 -306.701 -212.022 416.237 -151.99 -306.701 -151.99 -190.399 GPRESSURE: 41981500 225.291 -239.979 -185.364 -283.768 361.383 -223.098 -364.783 -326.906 -64.7627 PRESSAVG: 41981500 6.06632 -48.7633 50.6052 -48.7633 44.1797 -0.531844 50.6052 -0.531844 1.92069 GPRESSAVG: 41981500 5.22857 -47.2863 47.7176 -48.4864 45.3111 -2.22615 52.9953 -1.73344 3.01615 TIMING: 41981500 CPU: 30551.4, 0.00927492/step Wall: 30551.4, 0.00927492/step, 20.6586 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41981500 1906.9824 10356.7988 6873.5337 85.1666 -81239.9052 584.3823 0.0000 0.0000 24551.2989 -36881.7424 312.0011 -61433.0413 -36710.2946 310.5060 145.3110 173.9703 350746.1216 17.3889 17.8519 LDB: ============= START OF LOAD BALANCING ============== 30555.7 LDB: ============== END OF LOAD BALANCING =============== 30555.7 LDB: =============== DONE WITH MIGRATION ================ 30555.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30556.1 LDB: Largest compute 1118 load 0.042531 is 12.9% of average load 0.329827 LDB: Average compute 0.011262 is 3.4% of average load 0.329827 LDB: TIME 30556.1 LOAD: AVG 0.329827 MAX 0.354709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30556.1 LOAD: AVG 0.329827 MAX 0.354709 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30556.1 LOAD: AVG 0.329827 MAX 0.347049 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30556.1 LDB: =============== DONE WITH MIGRATION ================ 30556.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41982000 301.917 -74.5275 -11.7662 -74.5275 289.569 -51.8568 -11.7662 -51.8568 -126.834 GPRESSURE: 41982000 383.527 -41.8378 76.7559 -207.817 213.046 -94.3007 -40.4675 -67.5082 -20.8091 PRESSAVG: 41982000 -85.2409 -49.2249 -16.206 -49.2249 42.4781 6.25202 -16.206 6.25202 16.528 GPRESSAVG: 41982000 -86.9005 -49.0295 -16.4125 -49.5546 43.6414 6.84753 -17.5002 7.89061 15.7505 TIMING: 41982000 CPU: 30556, 0.00929157/step Wall: 30556, 0.00929157/step, 20.6944 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41982000 1886.6528 10512.8937 6817.2755 100.5859 -81485.2431 759.8013 0.0000 0.0000 24397.7807 -37010.2530 310.0502 -61408.0337 -36830.6766 309.8829 154.8840 191.9211 349786.2796 -8.7449 -9.1695 PRESSURE: 41982500 -523.868 0.966879 0.317863 0.966879 362.214 -49.9814 0.317863 -49.9814 17.7868 GPRESSURE: 41982500 -450.546 -87.1771 -86.0689 -119.766 359.824 -55.5509 3.27576 5.85882 -85.704 PRESSAVG: 41982500 -34.2892 -17.637 -40.0438 -17.637 24.6733 2.20215 -40.0438 2.20215 7.45991 GPRESSAVG: 41982500 -34.2424 -18.0323 -40.776 -17.5809 22.1755 2.55176 -38.6563 2.22328 8.33946 TIMING: 41982500 CPU: 30560.6, 0.0092642/step Wall: 30560.6, 0.0092642/step, 20.6321 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41982500 1895.2235 10494.9366 6863.7453 88.7346 -81221.7622 375.5450 0.0000 0.0000 24368.4459 -37135.1312 309.6774 -61503.5771 -36953.6563 309.8010 -47.9557 -58.8088 349392.9332 -0.7187 -1.2425 PRESSURE: 41983000 72.7268 -167.847 376.776 -167.847 994.646 -221.539 376.776 -221.539 -100.348 GPRESSURE: 41983000 141.172 -191.17 271.464 -103.796 847.528 -316.546 120.718 -138.374 33.6427 PRESSAVG: 41983000 -66.5605 -28.7823 -38.0583 -28.7823 57.3972 56.2782 -38.0583 56.2782 -13.3308 GPRESSAVG: 41983000 -66.9641 -28.258 -38.5148 -29.8971 57.7564 55.3614 -38.5891 55.0244 -13.5983 TIMING: 41983000 CPU: 30565.3, 0.00924562/step Wall: 30565.3, 0.00924562/step, 20.5895 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41983000 1904.7535 10418.0947 6846.6885 79.7630 -81612.8606 796.5643 0.0000 0.0000 24635.1550 -36931.8416 313.0668 -61566.9966 -36748.4132 310.4323 322.3416 340.7807 348729.1827 -7.4980 -7.6020 LDB: ============= START OF LOAD BALANCING ============== 30570.5 LDB: ============== END OF LOAD BALANCING =============== 30570.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30570.5 LDB: ============= START OF LOAD BALANCING ============== 30570.9 LDB: Largest compute 1074 load 0.040571 is 12.4% of average load 0.327886 LDB: Average compute 0.011250 is 3.4% of average load 0.327886 LDB: TIME 30570.9 LOAD: AVG 0.327886 MAX 0.352606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30570.9 LOAD: AVG 0.327886 MAX 0.352606 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30570.9 LOAD: AVG 0.327886 MAX 0.345269 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30570.9 LDB: =============== DONE WITH MIGRATION ================ 30570.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41983500 159.907 320.622 72.1029 320.622 341.498 19.2127 72.1029 19.2127 152.432 GPRESSURE: 41983500 254.365 567.55 77.7774 200.134 382.499 -116.364 -48.9533 259.594 91.838 PRESSAVG: 41983500 19.8954 7.03113 53.2482 7.03113 21.6407 55.8673 53.2482 55.8673 26.8151 GPRESSAVG: 41983500 21.3195 8.71272 53.185 6.48199 23.5289 56.6705 52.7452 56.3381 26.8895 TIMING: 41983500 CPU: 30569.9, 0.00923416/step Wall: 30569.9, 0.00923416/step, 20.5627 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41983500 1918.9409 10291.2242 6890.8036 88.5388 -81611.3776 711.2866 0.0000 0.0000 24654.1951 -37056.3884 313.3087 -61710.5835 -36872.5166 311.3563 217.9454 242.9007 349111.2361 22.7837 23.9126 PRESSURE: 41984000 140.787 -376.618 -85.0184 -376.618 -387.948 43.3516 -85.0184 43.3516 297.985 GPRESSURE: 41984000 168.74 -342.977 -162.554 -395.841 -379.544 195.71 -99.1571 -17.9269 348.803 PRESSAVG: 41984000 43.3718 -1.12083 -0.582948 -1.12083 -36.6692 -1.61727 -0.582948 -1.61727 -3.78911 GPRESSAVG: 41984000 40.2113 0.260375 -1.36639 -1.86517 -35.0739 -1.73807 -0.932845 0.314524 -3.03057 TIMING: 41984000 CPU: 30574.5, 0.00924353/step Wall: 30574.5, 0.00924353/step, 20.5823 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41984000 1920.5745 10475.6128 6895.3521 92.5035 -80956.9439 335.0352 0.0000 0.0000 24603.8526 -36634.0130 312.6690 -61237.8657 -36454.2125 311.5953 16.9415 45.9998 349281.8436 0.9711 0.7023 PRESSURE: 41984500 -185.775 -463.427 -86.1524 -463.427 -191.707 -598.446 -86.1524 -598.446 -329.931 GPRESSURE: 41984500 -257.691 -500.402 -124.745 -337.755 -80.9187 -547.575 -80.7282 -332.294 -354.634 PRESSAVG: 41984500 21.6363 23.1714 18.0638 23.1714 -14.7065 -2.92397 18.0638 -2.92397 -0.221046 GPRESSAVG: 41984500 20.6203 23.6879 18.7404 23.8247 -16.474 -3.83072 16.1337 -1.09029 -1.79847 TIMING: 41984500 CPU: 30579.1, 0.00926035/step Wall: 30579.1, 0.00926035/step, 20.6184 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41984500 1909.5857 10508.8979 6887.7179 91.1320 -81006.0181 341.9371 0.0000 0.0000 24462.9300 -36803.8176 310.8781 -61266.7476 -36622.5489 312.2070 -235.8042 -231.0813 350670.9757 2.2363 0.7826 LDB: ============= START OF LOAD BALANCING ============== 30585.3 LDB: ============== END OF LOAD BALANCING =============== 30585.3 LDB: =============== DONE WITH MIGRATION ================ 30585.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30585.7 LDB: Largest compute 666 load 0.042125 is 12.8% of average load 0.329098 LDB: Average compute 0.011251 is 3.4% of average load 0.329098 LDB: TIME 30585.7 LOAD: AVG 0.329098 MAX 0.354298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30585.7 LOAD: AVG 0.329098 MAX 0.354298 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30585.7 LOAD: AVG 0.329098 MAX 0.346902 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30585.7 LDB: =============== DONE WITH MIGRATION ================ 30585.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41985000 WRITING COORDINATES TO RESTART FILE AT STEP 41985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41985000 -96.04 -360.888 -31.7601 -360.888 141.538 158.19 -31.7601 158.19 268.294 GPRESSURE: 41985000 52.2586 -210.827 -27.6697 -204.224 74.577 120.649 81.629 209.277 243.811 PRESSAVG: 41985000 8.99384 -47.1112 -28.041 -47.1112 -26.2642 32.735 -28.041 32.735 11.8367 GPRESSAVG: 41985000 9.33462 -50.8663 -28.2311 -47.0139 -26.3912 32.5628 -27.3702 30.704 10.4915 TIMING: 41985000 CPU: 30583.8, 0.00929548/step Wall: 30583.8, 0.00929548/step, 20.6953 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41985000 1901.2403 10449.6595 6874.7249 83.5358 -80992.7520 547.3191 0.0000 0.0000 24409.3230 -36726.9494 310.1969 -61136.2724 -36551.6511 311.3679 104.5975 123.5489 349929.1069 -1.8112 -2.1883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41985000 PRESSURE: 41985500 -85.5564 -96.924 -198.727 -96.924 48.1793 72.935 -198.727 72.935 191.952 GPRESSURE: 41985500 -88.5646 -63.9591 -254.777 -117.983 175.166 -52.2611 -74.2392 127.371 139.932 PRESSAVG: 41985500 5.93525 -6.81252 42.5479 -6.81252 -21.3523 40.4719 42.5479 40.4719 -4.05943 GPRESSAVG: 41985500 6.94819 -4.42271 41.2848 -5.93024 -20.0451 41.6027 40.8503 42.2666 -4.70661 TIMING: 41985500 CPU: 30588.4, 0.00920465/step Wall: 30588.4, 0.00920465/step, 20.4918 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41985500 1925.2711 10585.1914 6855.5057 97.6093 -81084.2863 617.7792 0.0000 0.0000 24579.3078 -36423.6217 312.3570 -61002.9296 -36237.5333 312.0846 51.5250 75.5110 350610.9789 -6.4922 -5.9345 PRESSURE: 41986000 -79.448 -228.572 -343.177 -228.572 -146.706 90.0294 -343.177 90.0294 97.1266 GPRESSURE: 41986000 -29.2294 -118.423 -322.268 -110.07 -30.2189 -31.3139 -377.067 1.68096 -37.3821 PRESSAVG: 41986000 36.1485 -2.65278 -16.7918 -2.65278 -35.5122 32.223 -16.7918 32.223 -8.52994 GPRESSAVG: 41986000 35.6349 -3.16416 -17.1544 0.268471 -35.7522 33.4459 -17.4149 30.7753 -7.80662 TIMING: 41986000 CPU: 30593, 0.00918291/step Wall: 30593, 0.00918291/step, 20.4422 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41986000 1909.9198 10478.9509 6909.3157 86.1071 -81545.4479 720.6037 0.0000 0.0000 24523.7190 -36916.8316 311.6506 -61440.5507 -36737.9859 312.1408 -43.0092 -32.2768 349641.4845 -2.6312 -2.6413 PRESSURE: 41986500 128.363 330.885 -105.534 330.885 879.039 -10.2028 -105.534 -10.2028 -218.263 GPRESSURE: 41986500 65.4509 228.706 -203.46 206.401 974.447 -116.152 -87.9445 33.5359 -159.069 PRESSAVG: 41986500 23.7981 44.1471 -17.1188 44.1471 23.789 54.7441 -17.1188 54.7441 9.79493 GPRESSAVG: 41986500 24.2075 42.5736 -17.7428 42.4043 22.4301 53.9481 -16.9144 54.9059 9.75776 TIMING: 41986500 CPU: 30597.6, 0.00921352/step Wall: 30597.6, 0.00921353/step, 20.5091 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41986500 1919.3642 10608.1591 6921.9726 87.4650 -81669.9672 752.8259 0.0000 0.0000 24512.8971 -36867.2833 311.5131 -61380.1804 -36684.5411 311.2372 263.0464 293.6098 348119.5789 19.1273 18.7985 LDB: ============= START OF LOAD BALANCING ============== 30600 LDB: ============== END OF LOAD BALANCING =============== 30600 LDB: =============== DONE WITH MIGRATION ================ 30600 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30600.4 LDB: Largest compute 590 load 0.042260 is 12.8% of average load 0.329267 LDB: Average compute 0.011274 is 3.4% of average load 0.329267 LDB: TIME 30600.4 LOAD: AVG 0.329267 MAX 0.358208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30600.4 LOAD: AVG 0.329267 MAX 0.358208 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30600.4 LOAD: AVG 0.329267 MAX 0.346396 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30600.4 LDB: =============== DONE WITH MIGRATION ================ 30600.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41987000 212.529 -219.365 308.926 -219.365 73.8839 -219.95 308.926 -219.95 -154.921 GPRESSURE: 41987000 215.177 -193.037 276.975 -364.382 105.085 -54.3791 252.589 30.066 -151.082 PRESSAVG: 41987000 -5.97693 -6.65092 47.1086 -6.65092 -1.70656 51.6654 47.1086 51.6654 0.549516 GPRESSAVG: 41987000 -6.19679 -5.59238 45.4944 -5.90548 -2.50029 52.467 45.8393 50.5455 1.33135 TIMING: 41987000 CPU: 30602.2, 0.00923582/step Wall: 30602.2, 0.00923582/step, 20.5574 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41987000 1905.8033 10567.4509 6883.5690 109.5806 -81567.1816 620.6323 0.0000 0.0000 24557.0831 -36923.0625 312.0746 -61480.1456 -36736.9654 312.0191 43.8307 56.3933 349151.6487 -2.3780 -2.4552 PRESSURE: 41987500 -101.914 130.628 0.840396 130.628 321.357 -79.9698 0.840396 -79.9698 198.511 GPRESSURE: 41987500 -87.8338 147.287 -24.7747 7.18407 288.122 11.4379 -20.8966 -56.1986 231.902 PRESSAVG: 41987500 -33.5491 -98.948 -23.7864 -98.948 14.6668 11.1794 -23.7864 11.1794 21.5278 GPRESSAVG: 41987500 -33.355 -98.1101 -23.1733 -100.038 14.9769 9.16601 -24.7126 13.2481 19.7342 TIMING: 41987500 CPU: 30606.8, 0.00925824/step Wall: 30606.8, 0.00925824/step, 20.606 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41987500 1906.5937 10401.8606 6887.8581 94.9026 -81215.3664 365.5566 0.0000 0.0000 24474.9245 -37083.6703 311.0305 -61558.5947 -36897.9867 310.8191 139.3178 144.0633 348996.8172 0.8818 0.4520 PRESSURE: 41988000 56.848 96.5271 -29.1296 96.5271 244.271 -511.061 -29.1296 -511.061 -240.808 GPRESSURE: 41988000 11.0462 122.734 137.572 -62.777 184.393 -491.885 61.4364 -245.263 -65.9096 PRESSAVG: 41988000 -27.9828 21.3896 24.8323 21.3896 66.5706 27.9968 24.8323 27.9968 4.62165 GPRESSAVG: 41988000 -27.0377 21.4966 23.5702 20.3123 64.5754 29.6188 24.231 26.831 3.75577 TIMING: 41988000 CPU: 30611.5, 0.0093217/step Wall: 30611.5, 0.0093217/step, 20.746 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41988000 1901.8509 10458.6552 6940.7079 88.7281 -81575.0822 654.8114 0.0000 0.0000 24506.0624 -37024.2664 311.4262 -61530.3288 -36847.0293 309.6013 20.1036 43.1764 348202.6715 14.4031 13.7645 LDB: ============= START OF LOAD BALANCING ============== 30614.9 LDB: ============== END OF LOAD BALANCING =============== 30614.9 LDB: =============== DONE WITH MIGRATION ================ 30614.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30615.2 LDB: Largest compute 590 load 0.041570 is 12.6% of average load 0.328906 LDB: Average compute 0.011273 is 3.4% of average load 0.328906 LDB: TIME 30615.2 LOAD: AVG 0.328906 MAX 0.352446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30615.3 LOAD: AVG 0.328906 MAX 0.352446 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30615.3 LOAD: AVG 0.328906 MAX 0.345929 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30615.3 LDB: =============== DONE WITH MIGRATION ================ 30615.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41988500 148.333 -208.613 140.093 -208.613 7.206 -53.4543 140.093 -53.4543 -360.019 GPRESSURE: 41988500 133.019 -62.5048 160.274 -240.488 -45.6712 10.6667 186.101 26.2543 -235.613 PRESSAVG: 41988500 -59.8961 -29.0686 41.9035 -29.0686 95.996 23.6751 41.9035 23.6751 -14.0864 GPRESSAVG: 41988500 -60.3953 -31.2191 40.6962 -26.7229 95.9055 25.6843 41.7714 25.6008 -14.0004 TIMING: 41988500 CPU: 30616.1, 0.00929685/step Wall: 30616.1, 0.00929685/step, 20.6894 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41988500 1933.1228 10607.9620 6863.5361 89.6738 -81518.0405 672.2892 0.0000 0.0000 24240.7960 -37110.6605 308.0552 -61351.4565 -36942.6997 310.4888 -68.1600 -49.4219 350184.1012 7.3378 7.1699 PRESSURE: 41989000 -6.88136 -86.247 -91.6751 -86.247 -143.856 -30.6803 -91.6751 -30.6803 64.618 GPRESSURE: 41989000 -61.7517 82.2163 -166.467 -127.97 -117.662 134.77 -183.817 64.5352 142.056 PRESSAVG: 41989000 -66.1873 -49.2787 28.7052 -49.2787 45.108 -41.652 28.7052 -41.652 10.4483 GPRESSAVG: 41989000 -66.6299 -49.6971 28.8022 -48.8144 43.6589 -41.8433 27.4066 -40.4147 11.0496 TIMING: 41989000 CPU: 30620.7, 0.00921114/step Wall: 30620.7, 0.00921114/step, 20.4973 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41989000 1863.4985 10428.9178 6921.8180 85.5669 -81053.1091 521.1709 0.0000 0.0000 24382.5503 -36849.5866 309.8566 -61232.1369 -36662.9887 309.9507 -28.7065 -12.4527 350817.2970 -3.5437 -3.9738 PRESSURE: 41989500 897.308 -132.866 142.753 -132.866 460.156 -90.3746 142.753 -90.3746 614.179 GPRESSURE: 41989500 900.844 -70.0929 188.629 -158.792 455.887 1.18755 250.822 -141.966 593.023 PRESSAVG: 41989500 -31.9104 -41.9294 5.86775 -41.9294 57.2627 37.2619 5.86775 37.2619 8.65227 GPRESSAVG: 41989500 -33.0173 -42.9024 6.30913 -41.7865 57.9135 35.9345 6.04825 37.6754 8.55346 TIMING: 41989500 CPU: 30625.4, 0.00931074/step Wall: 30625.4, 0.00931073/step, 20.7177 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41989500 1865.0145 10512.6298 6837.3335 94.3524 -81432.4976 668.1181 0.0000 0.0000 24546.7215 -36908.3278 311.9429 -61455.0493 -36729.8098 310.8776 657.2142 649.9180 349630.1204 11.3348 11.1499 LDB: ============= START OF LOAD BALANCING ============== 30629.7 LDB: ============== END OF LOAD BALANCING =============== 30629.7 LDB: =============== DONE WITH MIGRATION ================ 30629.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30630.1 LDB: Largest compute 732 load 0.042857 is 13.1% of average load 0.328130 LDB: Average compute 0.011240 is 3.4% of average load 0.328130 LDB: TIME 30630.1 LOAD: AVG 0.32813 MAX 0.363958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30630.1 LOAD: AVG 0.32813 MAX 0.363958 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30630.1 LOAD: AVG 0.32813 MAX 0.345772 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30630.1 LDB: =============== DONE WITH MIGRATION ================ 30630.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41990000 WRITING COORDINATES TO RESTART FILE AT STEP 41990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41990000 -211.068 64.4161 -294.133 64.4161 -150.143 -310.704 -294.133 -310.704 -378.942 GPRESSURE: 41990000 -215.894 -17.6847 -210.923 -55.1496 -52.5915 -226.453 -131.193 -223.351 -381.677 PRESSAVG: 41990000 -15.7213 -52.0594 7.03206 -52.0594 29.9483 21.46 7.03206 21.46 -4.6785 GPRESSAVG: 41990000 -13.9911 -52.4054 7.18664 -51.205 28.527 22.5319 8.49651 21.9387 -2.76888 TIMING: 41990000 CPU: 30630, 0.00931597/step Wall: 30630, 0.00931597/step, 20.728 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41990000 1871.4538 10502.1265 6949.4473 87.5714 -80980.9322 433.3120 0.0000 0.0000 24467.9816 -36669.0397 310.9423 -61137.0213 -36491.0454 311.9307 -246.7175 -216.7208 350897.1196 3.1829 3.9223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41990000 PRESSURE: 41990500 14.4844 -203.915 207.03 -203.915 -335.814 92.4179 207.03 92.4179 -290.604 GPRESSURE: 41990500 -176.797 -125.703 182.39 -183.298 -202.073 2.15111 90.4986 38.6322 -246.416 PRESSAVG: 41990500 -19.303 -66.7078 -27.9466 -66.7078 69.5364 -64.1008 -27.9466 -64.1008 -23.0298 GPRESSAVG: 41990500 -22.181 -64.6667 -26.6261 -68.3523 68.8679 -62.9118 -28.0711 -65.2383 -23.5548 TIMING: 41990500 CPU: 30634.7, 0.00923343/step Wall: 30634.7, 0.00923343/step, 20.5431 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41990500 1938.8569 10324.6904 6878.2407 88.8886 -81150.9973 513.9774 0.0000 0.0000 24330.2226 -37076.1207 309.1916 -61406.3433 -36900.5295 310.4583 -203.9779 -208.4288 350608.7297 9.0678 7.7107 PRESSURE: 41991000 297.805 272.181 -125.434 272.181 318.239 9.28822 -125.434 9.28822 429.057 GPRESSURE: 41991000 256.58 375.541 24.6212 190.509 381.232 155.083 -203.096 15.5858 499.118 PRESSAVG: 41991000 -37.4943 9.12306 29.6788 9.12306 74.3007 -29.0994 29.6788 -29.0994 13.193 GPRESSAVG: 41991000 -36.5042 6.6888 27.7399 9.81434 73.9721 -31.3222 29.6064 -29.006 14.6026 TIMING: 41991000 CPU: 30639.3, 0.00924756/step Wall: 30639.3, 0.00924756/step, 20.5733 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41991000 1899.9708 10337.3372 6863.0149 95.9077 -81374.3721 685.4472 0.0000 0.0000 24464.1983 -37028.4959 310.8942 -61492.6942 -36847.3541 310.0954 348.3672 378.9765 350204.3762 16.6665 17.3568 LDB: ============= START OF LOAD BALANCING ============== 30644.5 LDB: ============== END OF LOAD BALANCING =============== 30644.5 LDB: =============== DONE WITH MIGRATION ================ 30644.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30644.9 LDB: Largest compute 3083 load 0.042503 is 12.9% of average load 0.329123 LDB: Average compute 0.011243 is 3.4% of average load 0.329123 LDB: TIME 30644.9 LOAD: AVG 0.329123 MAX 0.361375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30644.9 LOAD: AVG 0.329123 MAX 0.361375 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30644.9 LOAD: AVG 0.329123 MAX 0.346997 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30644.9 LDB: =============== DONE WITH MIGRATION ================ 30644.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41991500 -38.6898 -60.0474 7.10606 -60.0474 -608.789 -0.00854134 7.10606 -0.00854118 -152.458 GPRESSURE: 41991500 -4.6444 103.969 105.024 -98.8351 -544.383 -105.85 -171.048 -154.825 -233.818 PRESSAVG: 41991500 -2.91517 -33.633 -8.42916 -33.633 13.2839 -12.1151 -8.42916 -12.1151 -3.20072 GPRESSAVG: 41991500 -1.46446 -32.4897 -9.10263 -33.6327 12.7369 -10.8555 -8.6031 -13.6728 -1.76107 TIMING: 41991500 CPU: 30643.9, 0.00929513/step Wall: 30643.9, 0.00929513/step, 20.6778 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41991500 1913.7694 10445.5767 6936.6789 90.1948 -81339.5858 541.3875 0.0000 0.0000 24307.4222 -37104.5564 308.9019 -61411.9786 -36920.2032 310.1024 -266.6456 -260.9483 350104.1465 2.3893 3.1704 PRESSURE: 41992000 -594.343 -40.0449 62.8202 -40.0449 481.947 -45.1637 62.8202 -45.1637 103.641 GPRESSURE: 41992000 -468.815 65.3684 -27.6891 -200.151 404.845 -210.38 26.9452 3.9225 124.439 PRESSAVG: 41992000 -10.6712 -51.4631 -46.2699 -51.4631 11.5932 -22.6999 -46.2699 -22.6999 -20.0398 GPRESSAVG: 41992000 -10.7211 -54.3905 -46.1052 -51.4144 12.274 -21.9917 -45.6636 -23.525 -18.0274 TIMING: 41992000 CPU: 30648.6, 0.00923663/step Wall: 30648.6, 0.00923663/step, 20.5464 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41992000 1910.2845 10552.2269 6883.8624 83.9586 -81077.1653 311.9373 0.0000 0.0000 24493.1856 -36841.7101 311.2626 -61334.8957 -36665.9704 310.4356 -2.9184 20.1564 350214.5808 -6.3726 -5.4915 PRESSURE: 41992500 144.864 213.221 198.118 213.221 0.921375 -165.489 198.118 -165.489 -349.171 GPRESSURE: 41992500 129.596 235.046 34.3279 361.256 66.0241 -71.6779 35.0896 -129.906 -371.487 PRESSAVG: 41992500 0.531213 4.43338 -3.21343 4.43338 -3.35574 36.6288 -3.21343 36.6288 -0.67551 GPRESSAVG: 41992500 0.574092 6.21422 -1.90264 4.42039 -5.3466 36.1418 -3.81551 36.9836 -0.292972 TIMING: 41992500 CPU: 30653.2, 0.00928513/step Wall: 30653.2, 0.00928513/step, 20.653 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41992500 1893.5351 10430.3371 6986.4822 75.6533 -81161.5603 554.5246 0.0000 0.0000 24430.7787 -36790.2494 310.4695 -61221.0280 -36609.2027 311.3226 -67.7954 -58.6222 350549.1693 -1.1667 -1.6885 LDB: ============= START OF LOAD BALANCING ============== 30659.4 LDB: ============== END OF LOAD BALANCING =============== 30659.4 LDB: =============== DONE WITH MIGRATION ================ 30659.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30659.7 LDB: Largest compute 3084 load 0.040731 is 12.4% of average load 0.328525 LDB: Average compute 0.011257 is 3.4% of average load 0.328525 LDB: TIME 30659.7 LOAD: AVG 0.328525 MAX 0.35402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30659.7 LOAD: AVG 0.328525 MAX 0.35402 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30659.7 LOAD: AVG 0.328525 MAX 0.34635 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30659.8 LDB: =============== DONE WITH MIGRATION ================ 30659.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41993000 373.544 286.935 -23.676 286.935 369.221 43.7467 -23.676 43.7467 365.971 GPRESSURE: 41993000 443.749 282.006 -59.1891 402.289 413.862 -3.93166 17.9487 -16.9323 416.803 PRESSAVG: 41993000 46.3449 9.10545 25.3434 9.10545 -49.9871 -44.0468 25.3434 -44.0468 13.8386 GPRESSAVG: 41993000 47.1553 8.2747 25.2052 8.89568 -50.7019 -42.9601 26.643 -40.1869 12.8122 TIMING: 41993000 CPU: 30657.8, 0.0092955/step Wall: 30657.8, 0.0092955/step, 20.6747 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41993000 1935.9687 10492.6026 6905.3455 96.9177 -81474.6696 722.6536 0.0000 0.0000 24368.4087 -36952.7727 309.6769 -61321.1814 -36777.8075 311.4541 369.5790 424.8048 349338.0187 3.3988 3.0885 PRESSURE: 41993500 -325.893 -53.0933 194.232 -53.0933 76.6448 87.1729 194.232 87.1729 40.2512 GPRESSURE: 41993500 -216.705 48.8458 46.0934 -52.6666 123.259 57.8071 137.402 134.265 -130.195 PRESSAVG: 41993500 -6.52614 -1.50221 -41.0951 -1.50221 -38.9837 10.4656 -41.0951 10.4656 11.1952 GPRESSAVG: 41993500 -7.33745 -1.20592 -41.8761 -3.12525 -38.3947 9.62914 -39.2118 10.3742 12.3833 TIMING: 41993500 CPU: 30662.5, 0.00924278/step Wall: 30662.5, 0.00924278/step, 20.5562 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41993500 1886.5277 10441.3953 6898.2942 84.1536 -81508.6164 580.7697 0.0000 0.0000 24475.6426 -37141.8332 311.0397 -61617.4759 -36958.5938 310.0397 -69.6657 -74.5470 349809.6677 -11.4382 -11.1163 PRESSURE: 41994000 -213.783 -47.355 -225.44 -47.355 -36.4206 -327.775 -225.44 -327.775 -65.8301 GPRESSURE: 41994000 -272.283 37.2488 -210.813 -52.3112 81.3697 -277.028 -44.7542 -181.436 -70.6455 PRESSAVG: 41994000 66.346 -20.2922 30.0948 -20.2922 -36.8288 18.1059 30.0948 18.1059 20.4899 GPRESSAVG: 41994000 66.0906 -19.3393 32.2675 -20.6515 -37.3283 18.5516 29.9146 18.0342 20.4569 TIMING: 41994000 CPU: 30667.1, 0.00919675/step Wall: 30667.1, 0.00919675/step, 20.4525 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41994000 1914.7946 10399.7704 6905.2663 82.3452 -81223.0943 463.3874 0.0000 0.0000 24433.3892 -37024.1412 310.5027 -61457.5304 -36846.4441 309.9421 -105.3444 -87.1862 351007.9326 16.6690 16.4064 PRESSURE: 41994500 94.4542 61.9352 -369.232 61.9352 -896.621 36.6976 -369.232 36.6976 -568.638 GPRESSURE: 41994500 197.238 37.9696 -266.795 -11.7443 -1009.46 151.355 -175.915 65.7775 -570.149 PRESSAVG: 41994500 51.8859 -0.345976 41.2372 -0.345976 -43.4396 -9.82558 41.2372 -9.82558 -1.22529 GPRESSAVG: 41994500 53.0504 -2.15711 41.0298 -0.687408 -42.2253 -8.90807 42.3954 -9.6581 -1.21197 TIMING: 41994500 CPU: 30671.7, 0.00921683/step Wall: 30671.7, 0.00921683/step, 20.4959 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41994500 1969.4576 10474.7948 6875.9213 85.9269 -81323.4005 482.0714 0.0000 0.0000 24311.6855 -37123.5430 308.9561 -61435.2285 -36954.2452 309.5556 -456.9349 -460.7888 350914.8164 2.4070 3.2044 LDB: ============= START OF LOAD BALANCING ============== 30674.1 LDB: ============== END OF LOAD BALANCING =============== 30674.1 LDB: =============== DONE WITH MIGRATION ================ 30674.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30674.5 LDB: Largest compute 3084 load 0.040290 is 12.3% of average load 0.327870 LDB: Average compute 0.011259 is 3.4% of average load 0.327870 LDB: TIME 30674.5 LOAD: AVG 0.32787 MAX 0.361911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30674.5 LOAD: AVG 0.32787 MAX 0.361911 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30674.5 LOAD: AVG 0.32787 MAX 0.344995 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30674.5 LDB: =============== DONE WITH MIGRATION ================ 30674.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41995000 WRITING COORDINATES TO RESTART FILE AT STEP 41995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41995000 112.048 163.64 -333.007 163.64 -182.294 346.026 -333.007 346.026 -289.984 GPRESSURE: 41995000 72.6479 -41.5801 -506.84 227.222 -155.872 175.998 -289.026 258.33 -263.643 PRESSAVG: 41995000 12.1565 32.3668 92.1438 32.3668 -29.3656 -44.4732 92.1438 -44.4732 6.28056 GPRESSAVG: 41995000 11.1457 33.0289 92.1442 33.3588 -30.2418 -45.0307 92.8735 -45.2425 7.26081 TIMING: 41995000 CPU: 30676.3, 0.00925577/step Wall: 30676.3, 0.00925577/step, 20.5812 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41995000 1938.4895 10524.9715 6926.7872 87.7811 -81904.0079 715.8027 0.0000 0.0000 24407.8712 -37302.3047 310.1784 -61710.1758 -37120.6820 310.1905 -120.0768 -115.6223 350297.3289 -3.6429 -3.9451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41995000 PRESSURE: 41995500 449.027 138.083 -152.97 138.083 328.509 -288.493 -152.97 -288.493 -30.7825 GPRESSURE: 41995500 387.834 -58.0268 -119.062 143.184 402.065 -268.836 -215.985 -185.708 -26.4861 PRESSAVG: 41995500 -17.4137 -4.173 51.9775 -4.173 -0.239241 -87.7944 51.9775 -87.7944 11.7246 GPRESSAVG: 41995500 -17.8411 -1.97426 52.5648 -1.76876 -0.0970825 -88.0841 49.5924 -89.1262 12.6457 TIMING: 41995500 CPU: 30680.9, 0.00923675/step Wall: 30680.9, 0.00923675/step, 20.5377 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41995500 1904.3409 10523.0924 6826.8230 81.2910 -81544.5906 659.3154 0.0000 0.0000 24537.9943 -37011.7336 311.8320 -61549.7279 -36832.7263 310.7387 248.9177 254.4710 348740.2910 -1.9761 -1.7642 PRESSURE: 41996000 -56.116 45.6062 -110.037 45.6062 37.6011 43.5525 -110.037 43.5525 -257.453 GPRESSURE: 41996000 18.4923 77.8776 -83.0196 145.229 1.28003 53.6951 -111.93 145.989 -243.062 PRESSAVG: 41996000 25.0194 -33.8441 72.7445 -33.8441 35.7166 -34.5086 72.7445 -34.5086 -1.73041 GPRESSAVG: 41996000 25.6425 -33.5179 71.9913 -35.3427 35.5642 -31.8153 74.7503 -34.3165 -3.37563 TIMING: 41996000 CPU: 30685.5, 0.00920829/step Wall: 30685.5, 0.00920829/step, 20.4731 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41996000 1868.0969 10465.5136 6898.4636 98.9098 -81319.2044 447.5824 0.0000 0.0000 24554.1181 -36986.5200 312.0369 -61540.6381 -36798.7209 310.6108 -91.9893 -74.4297 350025.1329 19.6685 19.2770 LDB: ============= START OF LOAD BALANCING ============== 30688.9 LDB: ============== END OF LOAD BALANCING =============== 30688.9 LDB: =============== DONE WITH MIGRATION ================ 30688.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30689.3 LDB: Largest compute 832 load 0.042122 is 12.8% of average load 0.329232 LDB: Average compute 0.011258 is 3.4% of average load 0.329232 LDB: TIME 30689.3 LOAD: AVG 0.329232 MAX 0.352309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30689.3 LOAD: AVG 0.329232 MAX 0.352309 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30689.3 LOAD: AVG 0.329232 MAX 0.346868 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30689.3 LDB: =============== DONE WITH MIGRATION ================ 30689.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41996500 -23.2869 -103.099 -37.319 -103.099 168.689 84.4343 -37.319 84.4343 85.4419 GPRESSURE: 41996500 -59.8302 -187.892 -9.26918 -136.446 237.19 54.1687 87.8475 297.011 125.824 PRESSAVG: 41996500 -43.9269 -40.1043 51.3581 -40.1043 30.315 11.0423 51.3581 11.0423 0.408164 GPRESSAVG: 41996500 -45.3775 -39.9387 53.3107 -39.4249 31.4721 9.88617 50.5193 12.2876 0.34081 TIMING: 41996500 CPU: 30690.1, 0.00924854/step Wall: 30690.1, 0.00924854/step, 20.5613 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41996500 1868.2814 10495.4351 6917.7426 88.2464 -81488.8637 550.1021 0.0000 0.0000 24534.3245 -37034.7317 311.7854 -61569.0562 -36853.0331 310.1214 76.9478 101.0611 349780.1415 -4.4012 -4.5216 PRESSURE: 41997000 531.626 -88.2212 -347.014 -88.2212 -225.868 70.2175 -347.014 70.2175 295.406 GPRESSURE: 41997000 566.066 -47.8713 -343.181 -281.239 -77.5217 217.128 -466.812 61.229 170.312 PRESSAVG: 41997000 43.8927 10.3951 -7.9873 10.3951 -33.4693 -18.3828 -7.9873 -18.3828 10.0905 GPRESSAVG: 41997000 41.4635 10.3659 -7.26812 7.06321 -33.1815 -18.4303 -6.64559 -19.4878 10.5924 TIMING: 41997000 CPU: 30694.8, 0.00923856/step Wall: 30694.8, 0.00923856/step, 20.5378 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41997000 1902.2567 10429.5166 6850.4486 93.9807 -81241.6059 539.1597 0.0000 0.0000 24438.0524 -36988.1912 310.5620 -61426.2436 -36805.4475 309.8749 200.3879 219.6185 349703.4339 6.8379 6.2915 PRESSURE: 41997500 -23.1498 -151.325 12.4983 -151.325 241.156 -54.4611 12.4983 -54.4611 -9.90012 GPRESSURE: 41997500 -10.3202 -242.495 -159.059 -246.989 150.977 -13.7948 -53.7687 -5.82071 32.0494 PRESSAVG: 41997500 -8.16108 -6.64059 4.42636 -6.64059 -1.91095 34.3526 4.42636 34.3526 -12.1931 GPRESSAVG: 41997500 -7.10891 -7.47657 4.18843 -4.28732 -2.26417 35.2596 5.18472 35.8196 -12.946 TIMING: 41997500 CPU: 30699.4, 0.00923752/step Wall: 30699.4, 0.00923752/step, 20.5342 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41997500 1870.2781 10531.8812 6922.6873 93.1926 -81365.6206 506.1203 0.0000 0.0000 24627.9033 -36813.5577 312.9746 -61441.4610 -36622.5144 310.5199 69.3686 57.5687 349693.5744 -7.4217 -7.4397 LDB: ============= START OF LOAD BALANCING ============== 30703.7 LDB: ============== END OF LOAD BALANCING =============== 30703.7 LDB: =============== DONE WITH MIGRATION ================ 30703.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30704.1 LDB: Largest compute 1404 load 0.045070 is 13.7% of average load 0.329360 LDB: Average compute 0.011239 is 3.4% of average load 0.329360 LDB: TIME 30704.1 LOAD: AVG 0.32936 MAX 0.357401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30704.1 LOAD: AVG 0.32936 MAX 0.357401 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30704.1 LOAD: AVG 0.32936 MAX 0.347111 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30704.1 LDB: =============== DONE WITH MIGRATION ================ 30704.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41998000 -72.5782 170.261 19.1451 170.261 -239.645 -76.4685 19.1451 -76.4685 -96.7002 GPRESSURE: 41998000 -76.0441 152.037 31.6168 31.3175 -174.824 1.89571 24.0265 29.9808 -158.337 PRESSAVG: 41998000 -18.9147 -2.31825 22.2933 -2.31825 -28.9536 6.7514 22.2933 6.7514 12.2038 GPRESSAVG: 41998000 -18.9702 -1.87697 23.6339 -2.93499 -28.0544 5.49865 20.4061 7.40635 11.1663 TIMING: 41998000 CPU: 30704, 0.00924928/step Wall: 30704, 0.00924928/step, 20.5591 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41998000 1883.2994 10584.0656 6975.7481 90.2104 -81216.3366 459.7789 0.0000 0.0000 24352.7806 -36870.4536 309.4783 -61223.2343 -36693.5373 311.7111 -136.3077 -136.4017 349048.4739 -11.8882 -11.9527 PRESSURE: 41998500 -79.2127 8.53799 -63.7995 8.53799 -482.75 -118.088 -63.7995 -118.088 233.676 GPRESSURE: 41998500 62.4975 41.0061 -154.226 12.1525 -498.62 109.378 77.6956 -248.201 153.47 PRESSAVG: 41998500 27.3847 18.2097 -110.163 18.2097 23.1454 1.74656 -110.163 1.74656 1.80385 GPRESSAVG: 41998500 29.1849 19.2422 -109.883 18.7409 22.2808 1.37182 -108.567 0.907433 3.1759 TIMING: 41998500 CPU: 30708.6, 0.00921291/step Wall: 30708.6, 0.0092129/step, 20.477 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41998500 1947.9189 10287.2448 6970.7088 99.0727 -81328.0869 433.7345 0.0000 0.0000 24514.9280 -37074.4792 311.5389 -61589.4072 -36901.8844 310.5254 -109.4291 -94.2174 349152.5667 17.4446 18.2139 PRESSURE: 41999000 56.6126 -146.209 -152.961 -146.209 17.6378 26.2942 -152.961 26.2942 627.628 GPRESSURE: 41999000 197.332 -49.2719 -79.1139 -87.2323 204.192 -153.045 -102.253 -80.9733 397.968 PRESSAVG: 41999000 -76.3612 27.2375 -34.2452 27.2375 56.1041 26.1299 -34.2452 26.1299 22.9385 GPRESSAVG: 41999000 -78.0903 27.9388 -34.6682 28.0687 57.1836 27.5496 -33.9359 25.9756 23.253 TIMING: 41999000 CPU: 30713.2, 0.00920715/step Wall: 30713.2, 0.00920715/step, 20.4629 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41999000 1870.6103 10353.8593 6904.0379 89.0853 -81545.1064 664.9063 0.0000 0.0000 24217.2110 -37445.3963 307.7555 -61662.6073 -37271.4324 308.7781 233.9594 266.4973 350367.6054 0.8938 0.7821 LDB: ============= START OF LOAD BALANCING ============== 30718.4 LDB: ============== END OF LOAD BALANCING =============== 30718.4 LDB: =============== DONE WITH MIGRATION ================ 30718.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30718.8 LDB: Largest compute 1338 load 0.040985 is 12.5% of average load 0.328379 LDB: Average compute 0.011249 is 3.4% of average load 0.328379 LDB: TIME 30718.8 LOAD: AVG 0.328379 MAX 0.356442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30718.8 LOAD: AVG 0.328379 MAX 0.356442 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30718.8 LOAD: AVG 0.328379 MAX 0.346168 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30718.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30718.8 PRESSURE: 41999500 537.366 -49.9811 -68.2024 -49.9811 514.241 -2.80098 -68.2024 -2.80098 489.618 GPRESSURE: 41999500 477.207 -243.467 55.3833 291.872 586.131 163.214 -309.581 15.2628 548.942 PRESSAVG: 41999500 -62.7674 -29.9709 -19.9045 -29.9709 29.6498 46.1309 -19.9045 46.1309 29.7045 GPRESSAVG: 41999500 -62.834 -30.5803 -21.4108 -30.5999 31.2203 48.0501 -19.3079 44.7354 28.7203 TIMING: 41999500 CPU: 30717.8, 0.0092489/step Wall: 30717.8, 0.0092489/step, 20.5544 hours remaining, 3889.394531 MB of memory in use. ENERGY: 41999500 1897.2603 10386.5464 6856.3179 79.8018 -81537.6710 718.8046 0.0000 0.0000 24387.2406 -37211.6993 309.9162 -61598.9400 -37036.0514 309.0335 513.7417 537.4267 348699.4181 -1.1377 -0.9644 WRITING COORDINATES TO DCD FILE AT STEP 42000000 WRITING COORDINATES TO RESTART FILE AT STEP 42000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42000000 123.964 83.0802 -125.603 83.0802 -219.567 93.7292 -125.603 93.7292 41.3538 GPRESSURE: 42000000 103.399 54.987 -128.886 188.12 -39.3706 102.06 -177.163 65.0966 -65.4791 PRESSAVG: 42000000 11.0866 29.3372 -2.07422 29.3372 -7.12806 28.3996 -2.07422 28.3996 -9.36496 GPRESSAVG: 42000000 10.3031 28.511 -0.15479 30.3598 -6.90101 27.8353 -2.91492 28.1973 -10.8949 TIMING: 42000000 CPU: 30722.5, 0.00929504/step Wall: 30722.5, 0.00929504/step, 20.6556 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42000000 1942.1051 10524.6448 6853.3017 89.7977 -81333.5219 601.5934 0.0000 0.0000 24161.8533 -37160.2258 307.0520 -61322.0791 -36986.1257 310.2936 -18.0833 -0.4835 350329.9239 -1.8021 -2.4976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000000 PRESSURE: 42000500 -458.044 208.007 -324.463 208.007 -39.2445 -106.51 -324.463 -106.51 -194.791 GPRESSURE: 42000500 -428.534 174.57 -469.841 123.41 42.3699 -56.0643 -209.083 -195.914 -207.537 PRESSAVG: 42000500 6.87116 18.2122 28.2196 18.2122 -4.36435 47.6458 28.2196 47.6458 13.6983 GPRESSAVG: 42000500 8.50222 18.7354 26.5191 18.0817 -6.32543 47.8184 29.3403 47.7097 13.6343 TIMING: 42000500 CPU: 30727.1, 0.00926829/step Wall: 30727.1, 0.00926829/step, 20.5949 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42000500 1871.1760 10396.9792 6899.9267 95.7598 -81449.0500 636.6787 0.0000 0.0000 24339.2082 -37209.3214 309.3058 -61548.5296 -37027.2623 309.8371 -230.6933 -197.9004 349831.9155 5.4017 5.2704 LDB: ============= START OF LOAD BALANCING ============== 30733.3 LDB: ============== END OF LOAD BALANCING =============== 30733.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30733.3 LDB: ============= START OF LOAD BALANCING ============== 30733.7 LDB: Largest compute 732 load 0.041081 is 12.5% of average load 0.329668 LDB: Average compute 0.011283 is 3.4% of average load 0.329668 LDB: TIME 30733.7 LOAD: AVG 0.329668 MAX 0.357414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30733.7 LOAD: AVG 0.329668 MAX 0.357414 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30733.7 LOAD: AVG 0.329668 MAX 0.347302 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30733.7 LDB: =============== DONE WITH MIGRATION ================ 30733.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42001000 80.4929 266.797 118.337 266.797 -194.885 142.898 118.337 142.898 452.301 GPRESSURE: 42001000 114.602 381.723 313.993 126.168 -67.1364 172.055 0.723247 124.524 371.905 PRESSAVG: 42001000 -27.1547 -24.5287 30.9602 -24.5287 7.07763 22.8837 30.9602 22.8837 18.7624 GPRESSAVG: 42001000 -26.2436 -25.9416 31.7613 -24.5987 5.67378 24.1763 29.588 22.9158 18.7208 TIMING: 42001000 CPU: 30731.8, 0.00928314/step Wall: 30731.8, 0.00928315/step, 20.6266 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42001000 1881.5683 10445.6212 6898.0433 86.7962 -81618.6706 706.0645 0.0000 0.0000 24424.4469 -37176.1301 310.3890 -61600.5771 -36988.1796 310.1395 112.6364 139.7902 348974.6475 -0.4382 -0.6164 PRESSURE: 42001500 -63.9603 -424.209 138.888 -424.209 223.06 22.1359 138.888 22.1359 510.9 GPRESSURE: 42001500 -71.4173 -239.424 141.82 -330.004 365.059 148.429 -7.35283 117.804 374.324 PRESSAVG: 42001500 -43.9267 -21.9787 16.9039 -21.9787 54.2085 83.9915 16.9039 83.9915 -2.78022 GPRESSAVG: 42001500 -45.4332 -21.3528 17.6082 -23.0331 55.1437 82.5421 16.8528 84.4682 -3.19154 TIMING: 42001500 CPU: 30736.4, 0.00931245/step Wall: 30736.4, 0.00931245/step, 20.6904 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42001500 1922.1912 10387.4490 6924.9534 82.2602 -81599.8095 579.3876 0.0000 0.0000 24312.2902 -37391.2778 308.9637 -61703.5679 -37209.3175 309.7918 223.3331 222.6552 349175.6518 2.5005 2.1730 PRESSURE: 42002000 270.074 -123.872 -220.691 -123.872 455.69 -172.918 -220.691 -172.918 185.384 GPRESSURE: 42002000 380.656 -49.3288 -280.684 -200.011 399.551 -166.562 -160.037 -161.1 233.265 PRESSAVG: 42002000 -29.6628 40.1306 0.164354 40.1306 31.8045 -37.0832 0.164354 -37.0832 10.1324 GPRESSAVG: 42002000 -28.1108 41.4512 -1.11781 40.8186 30.4326 -37.4519 -0.279348 -35.601 8.79432 TIMING: 42002000 CPU: 30741.1, 0.00933398/step Wall: 30741.1, 0.00933398/step, 20.737 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42002000 1914.6566 10377.4101 6932.7167 85.4638 -81595.5543 665.0816 0.0000 0.0000 24339.2118 -37281.0139 309.3059 -61620.2257 -37101.4085 309.2805 303.7158 337.8238 348475.2138 4.0913 3.7054 PRESSURE: 42002500 -32.1876 -325.435 52.8618 -325.435 84.4307 237.883 52.8618 237.883 -100.614 GPRESSURE: 42002500 22.1806 -105.277 63.6334 -169.505 117.695 218.151 34.1855 204.557 -94.3842 PRESSAVG: 42002500 -10.3345 42.6988 -6.83905 42.6988 61.2746 37.9621 -6.83905 37.9621 17.185 GPRESSAVG: 42002500 -10.2062 41.7036 -9.22677 43.1172 61.2924 39.8888 -7.49144 37.5113 18.1405 TIMING: 42002500 CPU: 30745.8, 0.00932148/step Wall: 30745.8, 0.00932148/step, 20.7079 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42002500 1904.4458 10295.3380 6868.0181 103.7784 -81128.2846 387.6595 0.0000 0.0000 24373.4471 -37195.5978 309.7409 -61569.0449 -37015.2282 309.8923 -16.1237 15.1639 349390.1288 22.7084 23.0756 LDB: ============= START OF LOAD BALANCING ============== 30748.2 LDB: ============== END OF LOAD BALANCING =============== 30748.2 LDB: =============== DONE WITH MIGRATION ================ 30748.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30748.6 LDB: Largest compute 1140 load 0.040708 is 12.3% of average load 0.330005 LDB: Average compute 0.011299 is 3.4% of average load 0.330005 LDB: TIME 30748.6 LOAD: AVG 0.330005 MAX 0.350481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30748.6 LOAD: AVG 0.330005 MAX 0.350481 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30748.6 LOAD: AVG 0.330005 MAX 0.347856 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30748.6 LDB: =============== DONE WITH MIGRATION ================ 30748.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42003000 -396.951 197.157 -215.318 197.157 -54.5228 -74.4882 -215.318 -74.4882 -465.233 GPRESSURE: 42003000 -289.906 89.248 -79.3063 201.111 -200.041 -112.23 -214.114 -136.477 -413.295 PRESSAVG: 42003000 13.6197 35.8787 8.76989 35.8787 87.8041 49.4232 8.76989 49.4232 -15.8789 GPRESSAVG: 42003000 13.032 34.8286 9.09676 35.6141 88.3781 49.6086 9.67771 50.0295 -16.1355 TIMING: 42003000 CPU: 30750.4, 0.00933172/step Wall: 30750.4, 0.00933172/step, 20.7294 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42003000 1864.3533 10380.1027 6914.6924 97.1211 -81189.9075 561.0857 0.0000 0.0000 24434.6714 -36937.8808 310.5190 -61372.5522 -36760.3974 310.6103 -305.5689 -301.0804 349853.3719 28.5149 28.4249 PRESSURE: 42003500 -163.877 506.351 122.493 506.351 -146.309 182.687 122.493 182.687 -133.342 GPRESSURE: 42003500 -279.907 359.314 114.842 365.763 -108.517 69.6377 169.499 245.129 -0.0982045 PRESSAVG: 42003500 -46.0998 19.9173 -39.1911 19.9173 34.6727 82.3221 -39.1911 82.3221 5.30137 GPRESSAVG: 42003500 -47.68 19.9023 -39.496 19.9734 36.755 82.5538 -39.8937 82.8236 4.91631 TIMING: 42003500 CPU: 30755.1, 0.00931661/step Wall: 30755.1, 0.00931661/step, 20.6945 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42003500 1929.0690 10437.7053 6913.6787 78.3139 -81446.5963 606.4655 0.0000 0.0000 24611.2823 -36870.0816 312.7634 -61481.3639 -36688.0837 311.0876 -147.8428 -129.5072 350629.1808 -2.0419 -2.0029 PRESSURE: 42004000 176.662 -46.2467 -225.53 -46.2467 -93.594 -237.292 -225.53 -237.292 451.261 GPRESSURE: 42004000 97.8003 94.645 -136.254 3.56955 75.4402 -52.0889 -172.743 -247.184 413.9 PRESSAVG: 42004000 -5.00684 26.3622 -6.88324 26.3622 -16.6965 72.1553 -6.88324 72.1553 15.9623 GPRESSAVG: 42004000 -4.33752 27.2258 -9.30662 28.2422 -17.8762 74.3741 -6.62944 70.669 15.5325 TIMING: 42004000 CPU: 30759.7, 0.00933801/step Wall: 30759.7, 0.00933801/step, 20.7408 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42004000 1877.9282 10610.2522 6865.3579 99.6535 -81282.3316 536.6354 0.0000 0.0000 24443.8909 -36848.6135 310.6361 -61292.5045 -36670.9995 311.4823 178.1099 195.7134 348750.3548 -1.9137 -2.2271 LDB: ============= START OF LOAD BALANCING ============== 30763.1 LDB: ============== END OF LOAD BALANCING =============== 30763.1 LDB: =============== DONE WITH MIGRATION ================ 30763.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30763.5 LDB: Largest compute 1140 load 0.040331 is 12.2% of average load 0.329400 LDB: Average compute 0.011281 is 3.4% of average load 0.329400 LDB: TIME 30763.5 LOAD: AVG 0.3294 MAX 0.351967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30763.5 LOAD: AVG 0.3294 MAX 0.351967 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30763.5 LOAD: AVG 0.3294 MAX 0.347314 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30763.5 LDB: =============== DONE WITH MIGRATION ================ 30763.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42004500 -741.176 131.357 -315.98 131.357 -452.871 197.243 -315.98 197.243 -439.849 GPRESSURE: 42004500 -785.21 129.815 -361.943 176.758 -267.24 173.472 -96.3153 126.807 -542.332 PRESSAVG: 42004500 -120.344 60.3987 -14.4103 60.3987 72.7237 3.42886 -14.4103 3.42886 -11.5562 GPRESSAVG: 42004500 -119.515 60.8991 -12.1777 61.7189 72.7955 2.04413 -15.4199 3.93044 -12.8059 TIMING: 42004500 CPU: 30764.4, 0.00930035/step Wall: 30764.4, 0.00930035/step, 20.6558 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42004500 1908.0046 10543.4045 6915.7116 85.8562 -81065.6548 391.7470 0.0000 0.0000 24319.3389 -36901.5920 309.0533 -61220.9309 -36722.3944 310.9481 -544.6317 -531.5940 350541.4288 -19.7256 -19.8417 PRESSURE: 42005000 113.807 40.8203 -158.788 40.8203 319.347 122.78 -158.788 122.78 -217.939 GPRESSURE: 42005000 17.6024 4.12109 0.0543686 83.7584 320.093 62.6624 -142.535 83.948 -66.0098 PRESSAVG: 42005000 -12.2778 69.2778 29.1637 69.2778 5.52783 -17.8351 29.1637 -17.8351 -18.6282 GPRESSAVG: 42005000 -14.7387 65.4615 29.6109 67.7086 5.22031 -16.8712 28.7179 -18.9432 -16.0746 TIMING: 42005000 CPU: 30769, 0.00926153/step Wall: 30769, 0.00926153/step, 20.5683 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42005000 1893.5433 10430.4425 6822.9900 85.6757 -81598.9533 578.5788 0.0000 0.0000 24459.1562 -37328.5668 310.8301 -61787.7230 -37143.6207 309.3657 71.7383 90.5617 349559.5398 -8.4594 -8.5310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42005000 WRITING COORDINATES TO DCD FILE AT STEP 42005000 WRITING COORDINATES TO RESTART FILE AT STEP 42005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42005500 -206.874 115.676 -27.8641 115.676 -20.0024 229.567 -27.8641 229.567 -448.681 GPRESSURE: 42005500 -75.2937 -86.5208 -28.0714 129.068 13.0852 293.356 98.0145 314.862 -492.443 PRESSAVG: 42005500 -37.8186 36.7425 -35.9369 36.7425 74.1389 -86.7035 -35.9369 -86.7035 -32.9028 GPRESSAVG: 42005500 -36.1212 38.5927 -36.8563 35.0379 72.5781 -86.6301 -34.8668 -84.2619 -32.1 TIMING: 42005500 CPU: 30773.7, 0.00935612/step Wall: 30773.7, 0.00935612/step, 20.7771 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42005500 1940.5316 10393.2352 6890.8870 94.0269 -81333.0112 566.3323 0.0000 0.0000 24360.8728 -37087.1254 309.5811 -61447.9983 -36913.7397 310.2893 -225.1859 -184.8837 349378.0781 1.1391 1.4523 LDB: ============= START OF LOAD BALANCING ============== 30778 LDB: ============== END OF LOAD BALANCING =============== 30778 LDB: =============== DONE WITH MIGRATION ================ 30778 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30778.4 LDB: Largest compute 1118 load 0.040674 is 12.3% of average load 0.330003 LDB: Average compute 0.011290 is 3.4% of average load 0.330003 LDB: TIME 30778.4 LOAD: AVG 0.330003 MAX 0.358102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30778.4 LOAD: AVG 0.330003 MAX 0.358102 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30778.4 LOAD: AVG 0.330003 MAX 0.347899 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30778.4 LDB: =============== DONE WITH MIGRATION ================ 30778.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42006000 -112.382 82.1456 128.006 82.1456 299.306 -128.606 128.006 -128.606 270.387 GPRESSURE: 42006000 -96.6223 80.3461 -76.156 -58.2266 268.141 -189.317 180.478 -135.478 392.596 PRESSAVG: 42006000 -23.7923 58.4646 -32.8495 58.4646 -50.6325 -33.6868 -32.8495 -33.6868 -11.085 GPRESSAVG: 42006000 -25.2894 58.2875 -31.4948 57.0422 -51.3031 -34.1739 -35.0788 -35.5434 -9.59378 TIMING: 42006000 CPU: 30778.4, 0.00930962/step Wall: 30778.4, 0.00930962/step, 20.6725 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42006000 1875.5115 10350.7005 6901.8628 95.0631 -81564.4055 677.4660 0.0000 0.0000 24148.1399 -37515.6616 306.8777 -61663.8015 -37338.0493 308.6843 152.4370 188.0384 349328.7225 -28.5033 -28.7287 PRESSURE: 42006500 -104.058 125.114 -240.89 125.114 17.0009 -82.6888 -240.89 -82.6888 108.757 GPRESSURE: 42006500 -208.837 181.789 -257.14 242.843 -35.9696 -39.8624 -62.2725 -90.4412 340.145 PRESSAVG: 42006500 28.3322 23.3589 -11.4115 23.3589 -6.35497 -35.1509 -11.4115 -35.1509 3.53293 GPRESSAVG: 42006500 27.9577 23.6585 -12.9388 23.8329 -7.2376 -35.1292 -9.23699 -32.7123 3.87349 TIMING: 42006500 CPU: 30783, 0.00924251/step Wall: 30783, 0.00924251/step, 20.5222 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42006500 1922.9169 10349.4230 6912.6046 99.8223 -81395.4982 500.7925 0.0000 0.0000 24425.7141 -37184.2249 310.4052 -61609.9389 -37000.5818 309.3483 7.2335 31.7794 349465.2753 8.5034 8.1979 PRESSURE: 42007000 -1.92856 200.253 -150.514 200.253 -365.275 -95.2996 -150.514 -95.2996 -172.637 GPRESSURE: 42007000 -11.2529 191.885 -68.0984 85.0556 -318.656 -80.4778 -95.0614 -74.4215 -176.91 PRESSAVG: 42007000 -13.4585 -12.1533 -21.4856 -12.1533 51.1462 30.1974 -21.4856 30.1974 11.2775 GPRESSAVG: 42007000 -12.5967 -12.7195 -20.2671 -13.0184 51.569 29.7595 -21.1535 28.565 10.061 TIMING: 42007000 CPU: 30787.7, 0.00937466/step Wall: 30787.7, 0.00937465/step, 20.8143 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42007000 1938.9270 10502.8986 6849.6475 81.6281 -81684.6805 572.6357 0.0000 0.0000 24563.6347 -37175.3088 312.1579 -61738.9435 -37004.4204 309.2331 -179.9469 -168.9396 347626.7187 16.3217 16.3445 LDB: ============= START OF LOAD BALANCING ============== 30792.9 LDB: ============== END OF LOAD BALANCING =============== 30792.9 LDB: =============== DONE WITH MIGRATION ================ 30792.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30793.3 LDB: Largest compute 1118 load 0.041201 is 12.5% of average load 0.330131 LDB: Average compute 0.011288 is 3.4% of average load 0.330131 LDB: TIME 30793.3 LOAD: AVG 0.330131 MAX 0.355137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30793.3 LOAD: AVG 0.330131 MAX 0.355137 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30793.3 LOAD: AVG 0.330131 MAX 0.34786 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30793.3 LDB: =============== DONE WITH MIGRATION ================ 30793.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42007500 352.799 -206.081 -236.613 -206.081 110.284 94.9513 -236.613 94.9513 -111.443 GPRESSURE: 42007500 370.612 -230.468 -265.38 -357.15 98.3987 14.9971 -332.627 18.6131 -87.2998 PRESSAVG: 42007500 -20.0561 -24.8662 -18.8397 -24.8662 -6.97206 30.3703 -18.8397 30.3703 -24.7169 GPRESSAVG: 42007500 -20.4931 -25.1186 -18.6911 -25.1778 -8.27199 29.1718 -19.1212 30.2525 -24.0817 TIMING: 42007500 CPU: 30792.4, 0.00936857/step Wall: 30792.4, 0.00936858/step, 20.7995 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42007500 1880.0765 10422.3013 6863.3894 99.9220 -81509.3061 523.1286 0.0000 0.0000 24382.1042 -37338.3840 309.8510 -61720.4882 -37157.8018 309.6042 117.2135 127.2371 350496.9617 -17.2484 -17.6156 PRESSURE: 42008000 -385.66 110.425 -120.997 110.425 -450.449 -33.8019 -120.997 -33.8019 -567.519 GPRESSURE: 42008000 -305.647 184.377 -173.901 -74.6491 -346.811 -86.6506 -175.196 54.0591 -710.97 PRESSAVG: 42008000 -13.1049 -32.7816 -36.7054 -32.7816 34.3602 3.39052 -36.7054 3.39052 11.9428 GPRESSAVG: 42008000 -14.8816 -30.8616 -36.6688 -34.1784 34.4428 3.89993 -36.0086 3.11026 11.4594 TIMING: 42008000 CPU: 30797, 0.0093136/step Wall: 30797, 0.0093136/step, 20.6762 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42008000 1858.2385 10341.6146 6833.4735 76.3605 -81327.8198 595.7225 0.0000 0.0000 24338.0173 -37284.3929 309.2907 -61622.4102 -37107.8472 309.9096 -467.8760 -454.4759 350865.3093 11.0660 10.3402 PRESSURE: 42008500 -730.754 178.14 109.092 178.14 -36.6299 269.046 109.092 269.046 -285.681 GPRESSURE: 42008500 -563.058 107.742 295.195 102.645 -205.987 104.24 202.664 368.52 -238.259 PRESSAVG: 42008500 3.77763 -44.1533 -59.943 -44.1533 69.2391 -54.2349 -59.943 -54.2349 -8.1982 GPRESSAVG: 42008500 3.26123 -45.0763 -58.4769 -43.2321 69.1339 -52.91 -61.8781 -55.7645 -7.14633 TIMING: 42008500 CPU: 30801.7, 0.00930569/step Wall: 30801.7, 0.00930569/step, 20.6573 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42008500 1944.0222 10550.6134 6915.1705 84.9089 -81366.1401 326.8903 0.0000 0.0000 24339.9332 -37204.6015 309.3150 -61544.5347 -37029.6283 309.5210 -351.0217 -335.7678 349035.5377 21.6062 21.7496 LDB: ============= START OF LOAD BALANCING ============== 30807.8 LDB: ============== END OF LOAD BALANCING =============== 30807.8 LDB: =============== DONE WITH MIGRATION ================ 30807.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30808.2 LDB: Largest compute 1642 load 0.040459 is 12.3% of average load 0.328801 LDB: Average compute 0.011274 is 3.4% of average load 0.328801 LDB: TIME 30808.2 LOAD: AVG 0.328801 MAX 0.355735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30808.2 LOAD: AVG 0.328801 MAX 0.355735 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30808.2 LOAD: AVG 0.328801 MAX 0.345822 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30808.2 LDB: =============== DONE WITH MIGRATION ================ 30808.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42009000 -710.993 -265.939 -69.193 -265.939 -398.811 -120.095 -69.193 -120.095 -17.6122 GPRESSURE: 42009000 -665.409 -326.177 -64.3454 -382.846 -261.098 -129.715 -296.996 -41.187 -45.1606 PRESSAVG: 42009000 -31.2455 -13.6536 -51.1876 -13.6536 -41.158 25.7343 -51.1876 25.7343 17.5265 GPRESSAVG: 42009000 -28.205 -15.5584 -51.0736 -13.9267 -42.2716 25.176 -51.353 24.9318 15.3692 TIMING: 42009000 CPU: 30806.3, 0.009304/step Wall: 30806.3, 0.009304/step, 20.6523 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42009000 1912.0825 10529.0222 6850.2957 81.0236 -81352.3634 476.8990 0.0000 0.0000 24450.1442 -37052.8963 310.7156 -61503.0405 -36870.3060 310.2277 -375.8053 -323.8891 349484.8045 -18.2923 -18.3691 PRESSURE: 42009500 -264.572 -100.211 47.8109 -100.211 -260.697 84.3609 47.8109 84.3609 191.652 GPRESSURE: 42009500 -329.063 -203.688 -2.41259 -141.466 -242.628 52.8731 99.0529 175.806 295.732 PRESSAVG: 42009500 19.8145 -22.5956 -116.503 -22.5956 2.02322 -25.4534 -116.503 -25.4534 1.69769 GPRESSAVG: 42009500 18.5674 -25.1533 -116.616 -21.7192 1.31784 -24.6434 -115.25 -24.2469 2.3603 TIMING: 42009500 CPU: 30810.9, 0.00922974/step Wall: 30810.9, 0.00922974/step, 20.4862 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42009500 1971.8237 10370.5515 6884.0506 80.7826 -81526.2240 591.5116 0.0000 0.0000 24531.3517 -37096.1523 311.7476 -61627.5040 -36919.9961 311.4011 -111.2059 -91.9864 349635.6725 7.8451 7.4152 WRITING COORDINATES TO DCD FILE AT STEP 42010000 WRITING COORDINATES TO RESTART FILE AT STEP 42010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42010000 -221.105 -267.845 -459.973 -267.845 -17.7619 -259.48 -459.973 -259.48 -174.148 GPRESSURE: 42010000 -225.154 -251.994 -482.054 -147.514 66.9421 -248.625 -423.158 -154.781 -93.1737 PRESSAVG: 42010000 37.5261 35.8642 -14.7004 35.8642 -5.41972 -65.4984 -14.7004 -65.4984 -27.9665 GPRESSAVG: 42010000 36.4885 36.0505 -14.7687 35.9346 -3.30594 -66.1702 -15.8918 -64.1757 -26.5999 TIMING: 42010000 CPU: 30815.6, 0.00927347/step Wall: 30815.6, 0.00927347/step, 20.5819 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42010000 1903.4616 10388.3319 6899.3262 90.9868 -81351.8462 423.9836 0.0000 0.0000 24639.3587 -37006.3975 313.1202 -61645.7561 -36827.2005 310.5090 -137.6717 -83.7953 349886.6494 1.3800 2.1942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42010000 PRESSURE: 42010500 -56.3287 -144.483 14.9898 -144.483 -97.7297 239.808 14.9898 239.808 198.097 GPRESSURE: 42010500 272.254 -27.7944 97.1349 -102.746 -188.508 318.937 -32.6105 225.918 24.2272 PRESSAVG: 42010500 -80.3179 -12.6631 -35.5432 -12.6631 22.0038 -1.9468 -35.5432 -1.9468 16.319 GPRESSAVG: 42010500 -80.0547 -13.1089 -36.633 -11.7327 21.8394 -1.58046 -35.1768 -3.11935 14.6596 TIMING: 42010500 CPU: 30820.2, 0.00925432/step Wall: 30820.2, 0.00925432/step, 20.5382 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42010500 1893.2855 10491.0453 6939.8955 98.2004 -81456.8789 675.0895 0.0000 0.0000 24484.4132 -36874.9495 311.1511 -61359.3627 -36695.9248 310.5264 14.6797 35.9911 349392.6098 -13.9984 -14.5186 LDB: ============= START OF LOAD BALANCING ============== 30822.7 LDB: ============== END OF LOAD BALANCING =============== 30822.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30822.7 LDB: ============= START OF LOAD BALANCING ============== 30823 LDB: Largest compute 458 load 0.043060 is 13.1% of average load 0.329083 LDB: Average compute 0.011278 is 3.4% of average load 0.329083 LDB: TIME 30823 LOAD: AVG 0.329083 MAX 0.352224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30823 LOAD: AVG 0.329083 MAX 0.352224 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30823 LOAD: AVG 0.329083 MAX 0.346178 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30823 LDB: =============== DONE WITH MIGRATION ================ 30823 Info: useSync: 1 useProxySync: 0 PRESSURE: 42011000 219.782 -157.502 113.889 -157.502 -137.56 186.46 113.889 186.46 -803.928 GPRESSURE: 42011000 140.494 -192.289 74.2829 40.5176 -229.604 295.862 54.1277 228.464 -618.84 PRESSAVG: 42011000 38.1352 -1.75573 15.1597 -1.75573 -2.55868 -9.96808 15.1597 -9.96808 -11.3551 GPRESSAVG: 42011000 37.2911 -2.02186 17.0904 -1.41684 -2.96905 -9.13102 15.8547 -7.66116 -10.1835 TIMING: 42011000 CPU: 30824.9, 0.0093251/step Wall: 30824.9, 0.0093251/step, 20.694 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42011000 1942.3464 10478.9418 6834.7269 109.4244 -81272.3292 539.2404 0.0000 0.0000 24594.5160 -36773.1332 312.5503 -61367.6492 -36597.3286 311.2507 -240.5688 -235.9835 350784.2289 8.0738 8.0462 PRESSURE: 42011500 -479.097 -156.08 -373.954 -156.08 -645.429 302.179 -373.954 302.179 -117.879 GPRESSURE: 42011500 -601.324 -177.157 -479.956 62.8265 -463.905 336.88 -233.962 101.273 -102.333 PRESSAVG: 42011500 -11.3044 -45.6304 -46.6326 -45.6304 1.25636 60.4399 -46.6326 60.4399 -23.2586 GPRESSAVG: 42011500 -9.17085 -45.739 -45.3509 -48.6885 1.73875 60.2146 -44.5961 59.0967 -25.1292 TIMING: 42011500 CPU: 30829.5, 0.00925062/step Wall: 30829.5, 0.00925061/step, 20.5274 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42011500 1916.7139 10531.3896 6819.0346 90.6141 -81284.0232 524.8373 0.0000 0.0000 24366.4819 -37034.9518 309.6524 -61401.4336 -36864.8472 310.7501 -414.1350 -389.1872 351453.1796 -11.1022 -10.8538 PRESSURE: 42012000 -347.088 -40.55 -372.315 -40.55 533.411 -6.72438 -372.315 -6.72438 -263.373 GPRESSURE: 42012000 -300.923 3.54464 -414.657 80.6711 410.781 41.4047 -207.787 305.659 -48.893 PRESSAVG: 42012000 21.2668 -12.9773 -57.8872 -12.9773 -32.8605 39.6829 -57.8872 39.6829 0.30009 GPRESSAVG: 42012000 22.2212 -13.5618 -58.9134 -8.64385 -33.4708 39.1321 -58.9396 39.692 2.90503 TIMING: 42012000 CPU: 30834.1, 0.00925996/step Wall: 30834.1, 0.00925996/step, 20.5468 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42012000 1954.3028 10388.7440 6840.1930 93.2350 -81289.1817 696.4856 0.0000 0.0000 24273.0317 -37043.1895 308.4648 -61316.2213 -36867.4829 311.0507 -25.6831 20.3216 351066.1173 -3.7645 -2.7815 LDB: ============= START OF LOAD BALANCING ============== 30837.5 LDB: ============== END OF LOAD BALANCING =============== 30837.5 LDB: =============== DONE WITH MIGRATION ================ 30837.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30837.9 LDB: Largest compute 798 load 0.043434 is 13.2% of average load 0.328673 LDB: Average compute 0.011231 is 3.4% of average load 0.328673 LDB: TIME 30837.9 LOAD: AVG 0.328673 MAX 0.355149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30837.9 LOAD: AVG 0.328673 MAX 0.355149 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30837.9 LOAD: AVG 0.328673 MAX 0.345502 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30837.9 LDB: =============== DONE WITH MIGRATION ================ 30837.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42012500 23.0326 -299.569 22.1371 -299.569 476.599 303.382 22.1371 303.382 -126.991 GPRESSURE: 42012500 62.0802 -361.796 -151.232 -286.573 512.949 210.303 -3.93413 144.024 -158.282 PRESSAVG: 42012500 -25.5306 -6.48061 4.74848 -6.48061 4.56574 17.968 4.74848 17.968 28.435 GPRESSAVG: 42012500 -24.7921 -5.93489 5.64999 -7.86972 5.41571 18.2022 4.34974 15.3304 28.5729 TIMING: 42012500 CPU: 30838.8, 0.00928365/step Wall: 30838.8, 0.00928365/step, 20.5981 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42012500 1852.3824 10558.9118 6882.1673 84.1803 -81421.2834 632.8096 0.0000 0.0000 24187.2236 -37223.6084 307.3744 -61410.8320 -37037.6824 310.7290 124.2138 138.9158 351021.3037 2.4901 3.0655 PRESSURE: 42013000 -389.468 -79.5544 -196.781 -79.5544 468.352 345.082 -196.781 345.082 12.3925 GPRESSURE: 42013000 -182.388 63.2594 -118.72 47.4847 408.075 383.453 -18.9063 227.51 -58.0012 PRESSAVG: 42013000 -16.0607 38.581 -2.61345 38.581 -15.2318 44.0247 -2.61345 44.0247 5.03075 GPRESSAVG: 42013000 -15.6616 39.422 -2.60156 39.766 -14.5392 41.3223 -2.31199 44.7668 3.86867 TIMING: 42013000 CPU: 30843.4, 0.0093426/step Wall: 30843.4, 0.0093426/step, 20.7276 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42013000 1909.4462 10459.7043 6827.9938 84.2391 -81339.8016 558.2122 0.0000 0.0000 24251.3855 -37248.8204 308.1898 -61500.2060 -37068.6201 310.0147 30.4255 55.8954 349233.5635 -8.7539 -8.7774 PRESSURE: 42013500 456.038 83.6062 48.0327 83.6062 143.288 -87.0812 48.0327 -87.0812 -196.993 GPRESSURE: 42013500 337.121 142.231 -138.411 71.8663 96.7879 -51.3112 122.155 -132.595 -58.2277 PRESSAVG: 42013500 15.6501 19.0916 -19.4773 19.0916 33.7545 32.7901 -19.4773 32.7901 -27.3702 GPRESSAVG: 42013500 14.0287 20.1307 -19.8008 18.9152 34.5163 32.5885 -18.1885 33.3 -26.7713 TIMING: 42013500 CPU: 30848.1, 0.00927892/step Wall: 30848.1, 0.00927892/step, 20.585 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42013500 1964.4587 10376.6503 6813.6631 88.8604 -81162.3658 413.0529 0.0000 0.0000 24381.2932 -37124.3872 309.8406 -61505.6804 -36950.3964 310.4778 134.1110 125.2271 350169.7774 7.3448 7.2579 LDB: ============= START OF LOAD BALANCING ============== 30852.4 LDB: ============== END OF LOAD BALANCING =============== 30852.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30852.4 LDB: ============= START OF LOAD BALANCING ============== 30852.7 LDB: Largest compute 216 load 0.040694 is 12.4% of average load 0.329124 LDB: Average compute 0.011278 is 3.4% of average load 0.329124 LDB: TIME 30852.7 LOAD: AVG 0.329124 MAX 0.358949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30852.7 LOAD: AVG 0.329124 MAX 0.358949 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30852.7 LOAD: AVG 0.329124 MAX 0.346946 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30852.8 LDB: =============== DONE WITH MIGRATION ================ 30852.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42014000 607.917 -241.077 -250.622 -241.077 149.507 -402.241 -250.622 -402.241 7.10537 GPRESSURE: 42014000 512.107 -44.9277 -250.307 -154.249 276.875 -289.779 -189.999 -347.883 -0.734865 PRESSAVG: 42014000 44.3716 -1.33899 -43.2398 -1.33899 20.7919 67.9958 -43.2398 67.9958 -16.7049 GPRESSAVG: 42014000 43.6776 -1.2455 -40.4774 1.27019 21.4376 65.9946 -42.4336 69.8719 -18.3985 TIMING: 42014000 CPU: 30852.7, 0.00925689/step Wall: 30852.7, 0.00925689/step, 20.5349 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42014000 1818.8015 10465.6154 6834.0457 89.6578 -81199.3834 596.1993 0.0000 0.0000 24317.9735 -37077.0900 309.0360 -61395.0636 -36890.3633 310.9261 254.8432 262.7492 349405.8388 16.1529 15.5722 PRESSURE: 42014500 187.702 82.6507 -264.091 82.6507 -97.8811 447.465 -264.091 447.465 -265.373 GPRESSURE: 42014500 54.3265 260.132 -134.004 210.738 33.0352 390.235 -245.756 169.554 -225.462 PRESSAVG: 42014500 48.8841 56.9732 -45.8268 56.9732 -26.1257 48.1344 -45.8268 48.1344 1.68464 GPRESSAVG: 42014500 47.5458 56.4175 -47.7951 55.8713 -24.9222 46.7753 -46.3003 48.8299 2.8311 TIMING: 42014500 CPU: 30857.3, 0.00920196/step Wall: 30857.3, 0.00920196/step, 20.4117 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42014500 1880.3710 10404.3803 6844.9543 107.8907 -81248.7474 600.2442 0.0000 0.0000 24227.6558 -37183.2512 307.8882 -61410.9070 -37004.1065 310.0623 -58.5174 -46.0333 350059.2743 8.1477 8.4849 WRITING COORDINATES TO DCD FILE AT STEP 42015000 WRITING COORDINATES TO RESTART FILE AT STEP 42015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42015000 245.744 176.351 -20.3424 176.351 83.7282 -2.1972 -20.3424 -2.1972 -712.931 GPRESSURE: 42015000 86.267 157.209 -60.6537 185.141 58.9495 -159.21 -192.668 -122.898 -457.376 PRESSAVG: 42015000 -70.5583 73.5818 31.2858 73.5818 -18.4259 -0.607499 31.2858 -0.607499 -10.3668 GPRESSAVG: 42015000 -71.0623 73.851 30.8699 74.1145 -17.4104 -0.990985 31.8028 -1.60984 -10.0049 TIMING: 42015000 CPU: 30861.9, 0.00920079/step Wall: 30861.9, 0.00920079/step, 20.4079 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42015000 1924.0861 10428.9399 6856.1883 91.4040 -81495.3554 518.3490 0.0000 0.0000 24282.4067 -37393.9814 308.5840 -61676.3881 -37219.1550 308.9479 -127.8196 -104.0531 350776.1818 -33.1170 -32.8259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42015000 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 ============== 30867.5 LDB: Largest compute 458 load 0.040802 is 12.4% of average load 0.329581 LDB: Average compute 0.011269 is 3.4% of average load 0.329581 LDB: TIME 30867.5 LOAD: AVG 0.329581 MAX 0.354517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30867.5 LOAD: AVG 0.329581 MAX 0.354517 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30867.5 LOAD: AVG 0.329581 MAX 0.34721 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30867.5 LDB: =============== DONE WITH MIGRATION ================ 30867.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42015500 -106.017 77.1329 -96.2514 77.1329 356.819 -259.898 -96.2514 -259.898 206.151 GPRESSURE: 42015500 56.4132 206.374 -145.315 183.999 314.912 -257.873 127.697 -198.732 160.696 PRESSAVG: 42015500 5.65513 39.2484 -39.134 39.2484 -23.9642 59.4114 -39.134 59.4114 -30.7832 GPRESSAVG: 42015500 3.89936 38.5508 -41.2908 40.2009 -23.7257 60.5161 -37.9798 60.344 -29.5911 TIMING: 42015500 CPU: 30866.5, 0.00925143/step Wall: 30866.5, 0.00925143/step, 20.5189 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42015500 1908.6653 10472.8344 6820.9896 92.5008 -81555.0447 536.3207 0.0000 0.0000 24412.8859 -37310.8480 310.2421 -61723.7338 -37147.5883 309.5759 152.3178 177.3407 347825.1158 -16.3641 -16.4725 PRESSURE: 42016000 321.623 159.552 135.638 159.552 583.799 70.7767 135.638 70.7767 29.8339 GPRESSURE: 42016000 358.285 224.201 62.0553 52.7076 487.762 -76.3264 288.196 155.439 86.5402 PRESSAVG: 42016000 71.2667 -3.89425 -29.9113 -3.89425 -52.4773 33.602 -29.9113 33.602 6.25036 GPRESSAVG: 42016000 71.168 -5.09156 -30.7984 -5.80278 -52.802 31.9752 -28.122 34.6531 5.7275 TIMING: 42016000 CPU: 30871.2, 0.00928987/step Wall: 30871.2, 0.00928987/step, 20.6029 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42016000 1860.2139 10386.0588 6853.1951 78.9999 -81586.1367 645.4245 0.0000 0.0000 24385.0492 -37377.1954 309.8884 -61762.2446 -37202.9382 309.0919 311.7519 310.8626 349826.3390 8.3466 8.0312 PRESSURE: 42016500 -103.516 220.606 -301.841 220.606 -343.413 -30.5506 -301.841 -30.5506 301.628 GPRESSURE: 42016500 -26.2993 144.436 -112.038 65.1955 -336.372 -61.7716 -205.643 95.3852 321.533 PRESSAVG: 42016500 13.0067 -49.6382 10.9245 -49.6382 0.695731 0.619219 10.9245 0.619219 -6.82182 GPRESSAVG: 42016500 13.953 -49.1624 10.2493 -48.5302 2.15466 1.74379 12.8668 0.531096 -6.80012 TIMING: 42016500 CPU: 30875.8, 0.00923658/step Wall: 30875.8, 0.00923658/step, 20.4834 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42016500 1876.9244 10429.3745 6853.7945 85.7625 -81408.2919 520.9530 0.0000 0.0000 24346.4995 -37294.9836 309.3985 -61641.4831 -37114.9718 308.8086 -48.4335 -13.7126 350474.6123 2.2935 3.1025 LDB: ============= START OF LOAD BALANCING ============== 30881.9 LDB: ============== END OF LOAD BALANCING =============== 30881.9 LDB: =============== DONE WITH MIGRATION ================ 30881.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30882.3 LDB: Largest compute 1140 load 0.042282 is 12.8% of average load 0.329144 LDB: Average compute 0.011246 is 3.4% of average load 0.329144 LDB: TIME 30882.3 LOAD: AVG 0.329144 MAX 0.35048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30882.3 LOAD: AVG 0.329144 MAX 0.35048 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30882.3 LOAD: AVG 0.329144 MAX 0.346959 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30882.3 LDB: =============== DONE WITH MIGRATION ================ 30882.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42017000 25.521 -249.939 -143.142 -249.939 345.287 126.413 -143.142 126.413 -11.4375 GPRESSURE: 42017000 1.68964 -398.919 -117.052 -142.276 416.225 241.518 -189.086 85.6763 -39.5225 PRESSAVG: 42017000 5.18337 -33.3202 -68.7667 -33.3202 -10.6187 7.34062 -68.7667 7.34062 -9.8836 GPRESSAVG: 42017000 5.44415 -32.1611 -66.9506 -33.3309 -10.4282 6.77135 -66.5056 8.18241 -9.00347 TIMING: 42017000 CPU: 30880.4, 0.00925415/step Wall: 30880.4, 0.00925416/step, 20.5211 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42017000 1854.3783 10490.0116 6820.1034 101.4028 -81251.2780 485.2208 0.0000 0.0000 24283.6914 -37216.4698 308.6003 -61500.1612 -37045.9434 309.6528 119.7902 126.1307 350350.9455 -5.1063 -4.6625 PRESSURE: 42017500 409.068 -175.59 39.1614 -175.59 127.659 -132.689 39.1614 -132.689 -159.237 GPRESSURE: 42017500 195.691 -224.474 -135.33 -358.03 254.174 -199.385 75.7339 -54.9389 -105.593 PRESSAVG: 42017500 -7.11582 8.15981 13.3982 8.15981 28.2731 3.21683 13.3982 3.21683 -11.1675 GPRESSAVG: 42017500 -7.75883 6.04071 13.7687 8.18416 27.8763 2.66782 13.2083 3.67578 -11.9477 TIMING: 42017500 CPU: 30885, 0.00924051/step Wall: 30885, 0.00924051/step, 20.4896 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42017500 1922.5694 10390.0794 6864.7764 87.3236 -81237.2450 435.2824 0.0000 0.0000 24363.4956 -37173.7184 309.6145 -61537.2139 -37000.3914 310.0921 125.8299 114.7573 349576.0323 3.3299 2.7233 PRESSURE: 42018000 -330.099 273.841 246.575 273.841 -367.062 157.838 246.575 157.838 10.1328 GPRESSURE: 42018000 -253.281 193.483 131.722 231.087 -352.151 235.512 75.685 158.001 -29.4263 PRESSAVG: 42018000 2.10148 49.5248 -26.0246 49.5248 -8.34564 -14.1861 -26.0246 -14.1861 25.2763 GPRESSAVG: 42018000 3.26365 47.527 -26.2218 49.5384 -8.45293 -13.9107 -27.1145 -15.076 24.3616 TIMING: 42018000 CPU: 30889.7, 0.00924298/step Wall: 30889.7, 0.00924298/step, 20.4937 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42018000 1903.7576 10542.8105 6834.3984 94.8545 -81325.9359 285.3264 0.0000 0.0000 24494.0868 -37170.7016 311.2740 -61664.7884 -36999.5213 309.6880 -229.0095 -211.6194 350762.3521 6.3440 6.3908 PRESSURE: 42018500 360.403 44.603 -379.348 44.603 36.9306 168.96 -379.348 168.96 -253.137 GPRESSURE: 42018500 421.365 -71.7303 -389.776 115.955 -80.809 -47.9957 -403.936 150.717 -257.612 PRESSAVG: 42018500 5.43579 34.085 29.1279 34.085 -16.545 10.5105 29.1279 10.5105 3.7407 GPRESSAVG: 42018500 5.73623 35.0329 30.5132 35.821 -15.7866 11.5228 30.1309 10.661 3.41592 TIMING: 42018500 CPU: 30894.2, 0.009192/step Wall: 30894.2, 0.009192/step, 20.3794 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42018500 1928.3380 10417.2978 6826.8008 103.9609 -81034.4980 344.3943 0.0000 0.0000 24328.3075 -37085.3987 309.1673 -61413.7062 -36908.2111 310.3194 48.0657 27.6480 349674.2415 -2.4562 -2.2115 LDB: ============= START OF LOAD BALANCING ============== 30896.7 LDB: ============== END OF LOAD BALANCING =============== 30896.7 LDB: =============== DONE WITH MIGRATION ================ 30896.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30897.1 LDB: Largest compute 1140 load 0.042951 is 13.0% of average load 0.329937 LDB: Average compute 0.011284 is 3.4% of average load 0.329937 LDB: TIME 30897.1 LOAD: AVG 0.329937 MAX 0.355013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30897.1 LOAD: AVG 0.329937 MAX 0.355013 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30897.1 LOAD: AVG 0.329937 MAX 0.347256 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30897.1 LDB: =============== DONE WITH MIGRATION ================ 30897.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42019000 -100.48 177.955 -262.049 177.955 -108.46 216.433 -262.049 216.433 -278.777 GPRESSURE: 42019000 -129.787 157.578 -307.345 324.142 -184.951 194.436 -108.013 222.446 -146.35 PRESSAVG: 42019000 -23.0899 33.8643 -79.0155 33.8643 35.7848 66.358 -79.0155 66.358 -8.50991 GPRESSAVG: 42019000 -24.2696 35.2285 -80.1111 35.3167 37.1777 65.8699 -80.9765 65.0891 -8.27659 TIMING: 42019000 CPU: 30898.9, 0.00926075/step Wall: 30898.9, 0.00926075/step, 20.5306 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42019000 1914.5292 10432.7176 6853.7080 111.4623 -81269.3732 526.2106 0.0000 0.0000 24482.1663 -36948.5792 311.1226 -61430.7455 -36763.7942 310.3471 -162.5722 -153.6960 350888.5565 1.3950 1.5438 PRESSURE: 42019500 -98.5848 129.148 360.864 129.148 -685.881 -440.38 360.864 -440.38 325.082 GPRESSURE: 42019500 -153.771 231.355 493.223 191.351 -553.949 -426.836 247.989 -337.039 366.021 PRESSAVG: 42019500 -15.6813 19.9266 -22.3796 19.9266 24.1799 33.2525 -22.3796 33.2525 -2.18315 GPRESSAVG: 42019500 -16.3547 20.302 -21.9294 20.7276 25.33 34.2208 -22.145 33.8566 -2.76833 TIMING: 42019500 CPU: 30903.5, 0.00923048/step Wall: 30903.5, 0.00923048/step, 20.4622 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42019500 1951.6629 10447.3463 6862.8911 80.6317 -81107.0099 420.0850 0.0000 0.0000 24296.4971 -37047.8958 308.7630 -61344.3928 -36877.3431 310.7097 -153.1280 -113.8998 350453.1943 2.1052 2.0690 WRITING COORDINATES TO DCD FILE AT STEP 42020000 WRITING COORDINATES TO RESTART FILE AT STEP 42020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42020000 -130.079 50.4604 179.851 50.4604 -615.43 24.5252 179.851 24.5252 -187.636 GPRESSURE: 42020000 -52.4876 84.4873 128.272 155.475 -518.966 36.4362 81.3545 5.84365 -305.92 PRESSAVG: 42020000 2.43363 -42.1775 -1.53102 -42.1775 12.3923 -28.8986 -1.53102 -28.8986 -13.7031 GPRESSAVG: 42020000 2.76522 -44.2241 -1.66361 -39.4291 12.7532 -30.7316 -1.0267 -28.5427 -12.3635 TIMING: 42020000 CPU: 30908.1, 0.0092932/step Wall: 30908.1, 0.0092932/step, 20.5999 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42020000 1935.5055 10385.0225 6883.1263 83.8887 -81000.0779 309.9093 0.0000 0.0000 24220.4835 -37182.1422 307.7971 -61402.6256 -37008.6954 310.2624 -311.0483 -292.4580 350804.3010 0.3743 1.0517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42020000 LDB: ============= START OF LOAD BALANCING ============== 30911.5 LDB: ============== END OF LOAD BALANCING =============== 30911.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30911.5 LDB: ============= START OF LOAD BALANCING ============== 30911.9 LDB: Largest compute 732 load 0.040592 is 12.4% of average load 0.328377 LDB: Average compute 0.011247 is 3.4% of average load 0.328377 LDB: TIME 30911.9 LOAD: AVG 0.328377 MAX 0.355823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30911.9 LOAD: AVG 0.328377 MAX 0.355823 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30911.9 LOAD: AVG 0.328377 MAX 0.345824 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30911.9 LDB: =============== DONE WITH MIGRATION ================ 30911.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42020500 -616.801 149.315 -101.625 149.315 -327.813 278.538 -101.625 278.538 392.032 GPRESSURE: 42020500 -450.644 3.08985 -108.667 104.81 -432.812 234.254 -148.981 253.392 380.749 PRESSAVG: 42020500 -43.0953 22.4311 2.18926 22.4311 33.0524 42.4456 2.18926 42.4456 22.5261 GPRESSAVG: 42020500 -40.9693 20.6254 0.586369 22.0257 31.6635 44.6068 3.59815 41.7841 23.0416 TIMING: 42020500 CPU: 30912.8, 0.00930434/step Wall: 30912.8, 0.00930434/step, 20.6233 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42020500 1969.7801 10287.7447 6816.5492 88.3682 -81412.4653 559.8530 0.0000 0.0000 24387.4098 -37302.7602 309.9184 -61690.1701 -37114.6682 309.0292 -184.1937 -167.5691 351369.0629 4.1611 4.5786 PRESSURE: 42021000 -428.054 75.8683 74.9721 75.8683 2.85828 -509.326 74.9721 -509.326 -270.374 GPRESSURE: 42021000 -568.25 -23.9566 182.236 198.497 55.3492 -569.137 42.7001 -352.211 -147.293 PRESSAVG: 42021000 -40.3105 58.4554 -41.0755 58.4554 34.803 -1.68554 -41.0755 -1.68554 42.8822 GPRESSAVG: 42021000 -39.6981 58.0569 -41.1542 56.5029 34.9139 -2.49957 -40.8932 0.129987 41.654 TIMING: 42021000 CPU: 30917.4, 0.0092188/step Wall: 30917.4, 0.0092188/step, 20.4324 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42021000 1906.6841 10416.3016 6885.1687 94.5863 -80998.7785 429.7613 0.0000 0.0000 24257.1812 -37009.0953 308.2634 -61266.2765 -36828.3718 310.4056 -231.8566 -220.0644 350807.7533 12.4582 12.2899 PRESSURE: 42021500 -594.954 232.057 -125.437 232.057 -80.6209 100.801 -125.437 100.801 -199.609 GPRESSURE: 42021500 -453.589 151.56 -216.903 229.893 -201.366 299.216 -66.3054 62.6595 -208.676 PRESSAVG: 42021500 -11.634 -33.5938 -107.953 -33.5938 65.6066 38.8887 -107.953 38.8887 -9.71695 GPRESSAVG: 42021500 -11.0432 -33.873 -104.653 -32.9669 66.7318 39.7215 -108.061 38.7517 -8.48081 TIMING: 42021500 CPU: 30922, 0.00924655/step Wall: 30922, 0.00924655/step, 20.4927 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42021500 1878.8283 10398.9005 6846.6145 97.6616 -81377.4163 706.2703 0.0000 0.0000 24521.3952 -36927.7459 311.6211 -61449.1412 -36752.9996 310.4198 -291.7278 -287.8770 351062.9745 14.7519 15.7359 LDB: ============= START OF LOAD BALANCING ============== 30926.3 LDB: ============== END OF LOAD BALANCING =============== 30926.3 LDB: =============== DONE WITH MIGRATION ================ 30926.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30926.7 LDB: Largest compute 1338 load 0.042114 is 12.8% of average load 0.328604 LDB: Average compute 0.011225 is 3.4% of average load 0.328604 LDB: TIME 30926.7 LOAD: AVG 0.328604 MAX 0.351693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30926.7 LOAD: AVG 0.328604 MAX 0.351693 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30926.7 LOAD: AVG 0.328604 MAX 0.345773 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30926.7 LDB: =============== DONE WITH MIGRATION ================ 30926.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42022000 -176.039 -77.6994 127.426 -77.6994 299.965 -237.324 127.426 -237.324 -27.62 GPRESSURE: 42022000 -229.896 25.9575 95.1865 -131.224 341.225 -202.178 11.2465 -369.146 -20.9921 PRESSAVG: 42022000 -53.6658 14.0798 -17.2161 14.0798 2.09594 -21.0276 -17.2161 -21.0276 35.1657 GPRESSAVG: 42022000 -53.9866 13.7836 -17.7464 11.4871 2.31182 -19.4738 -19.3086 -21.2689 34.8736 TIMING: 42022000 CPU: 30926.6, 0.00922663/step Wall: 30926.6, 0.00922663/step, 20.4472 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42022000 1912.1599 10316.7803 6879.7414 98.3027 -81422.7625 627.7543 0.0000 0.0000 24518.0939 -37069.9301 311.5791 -61588.0240 -36891.6049 310.1938 32.1021 30.1122 350023.4183 -5.4680 -5.6004 PRESSURE: 42022500 -313.885 75.1466 -180.968 75.1466 -25.8259 406.362 -180.968 406.362 100.226 GPRESSURE: 42022500 -177.908 -69.1779 -280.065 286.188 -3.41535 330.116 -69.9351 330.221 51.193 PRESSAVG: 42022500 -107.505 -56.7125 -21.343 -56.7125 127.325 -7.01398 -21.343 -7.01398 52.2952 GPRESSAVG: 42022500 -107.281 -57.7233 -22.2273 -55.3037 127.939 -7.88256 -18.5856 -7.50333 51.9404 TIMING: 42022500 CPU: 30931.3, 0.00924129/step Wall: 30931.3, 0.00924129/step, 20.4784 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42022500 1947.3746 10321.8218 6825.5309 89.7119 -81340.2635 640.3004 0.0000 0.0000 24341.2202 -37174.3038 309.3314 -61515.5239 -37006.8975 309.6120 -79.8283 -43.3768 349852.5124 24.0384 24.1994 PRESSURE: 42023000 -553.312 438.038 224.898 438.038 195.506 288.807 224.898 288.807 -191.268 GPRESSURE: 42023000 -417.592 293.639 171.573 205.021 150.762 457.809 59.1665 256.152 -174.252 PRESSAVG: 42023000 -32.5127 -1.78211 -6.26956 -1.78211 83.4296 72.4168 -6.26956 72.4168 -25.2736 GPRESSAVG: 42023000 -31.5147 -3.23828 -4.87458 -0.777795 82.0835 72.8691 -6.20163 72.1647 -26.1086 TIMING: 42023000 CPU: 30935.9, 0.00922358/step Wall: 30935.9, 0.00922358/step, 20.4379 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42023000 1919.7433 10304.6180 6864.8099 82.7916 -81343.5309 782.1406 0.0000 0.0000 24287.5808 -37101.8468 308.6497 -61389.4275 -36922.8415 309.6064 -183.0244 -147.0272 350299.7043 8.5478 8.1534 LDB: ============= START OF LOAD BALANCING ============== 30941.1 LDB: ============== END OF LOAD BALANCING =============== 30941.1 LDB: =============== DONE WITH MIGRATION ================ 30941.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30941.5 LDB: Largest compute 1118 load 0.040889 is 12.4% of average load 0.328529 LDB: Average compute 0.011264 is 3.4% of average load 0.328529 LDB: TIME 30941.5 LOAD: AVG 0.328529 MAX 0.360955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30941.5 LOAD: AVG 0.328529 MAX 0.360955 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30941.5 LOAD: AVG 0.328529 MAX 0.346189 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30941.5 LDB: =============== DONE WITH MIGRATION ================ 30941.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42023500 -60.0178 203.931 192.59 203.931 -168.197 192.475 192.59 192.475 -258.088 GPRESSURE: 42023500 46.446 210.593 168.23 276.949 -140.073 185.619 214.006 159.908 -365.899 PRESSAVG: 42023500 -5.17144 65.784 37.7661 65.784 131.051 12.2099 37.7661 12.2099 -1.58515 GPRESSAVG: 42023500 -8.02919 65.1629 37.5346 66.1182 131.672 12.0392 35.5675 10.2362 -2.38586 TIMING: 42023500 CPU: 30940.5, 0.00924717/step Wall: 30940.5, 0.00924717/step, 20.4889 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42023500 1849.0105 10394.1687 6852.6769 81.5775 -81317.0318 561.3187 0.0000 0.0000 24576.2357 -37002.0437 312.3180 -61578.2794 -36814.0096 310.6509 -162.1012 -153.1753 349537.8823 41.4316 40.4189 PRESSURE: 42024000 283.941 -229.764 4.23688 -229.764 122.336 -126.554 4.23688 -126.554 -516.277 GPRESSURE: 42024000 295.601 -284.363 75.9615 -110.907 99.9837 -150.439 29.3728 -18.5602 -472.093 PRESSAVG: 42024000 -18.7674 32.013 25.2068 32.013 20.0214 1.83417 25.2068 1.83417 13.2046 GPRESSAVG: 42024000 -20.3917 32.4451 26.03 33.6586 21.7348 3.10426 24.9301 0.906956 13.4284 TIMING: 42024000 CPU: 30945.1, 0.00919006/step Wall: 30945.1, 0.00919006/step, 20.3611 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42024000 1875.2386 10572.7924 6911.5139 90.5875 -81404.0827 609.5186 0.0000 0.0000 24200.9085 -37143.5234 307.5483 -61344.4318 -36975.7897 309.9475 -36.6666 -25.5027 350433.0644 4.8195 4.9238 PRESSURE: 42024500 -177.667 33.2962 143.19 33.2962 356.206 51.0443 143.19 51.0443 172.756 GPRESSURE: 42024500 -147.655 -5.777 237.561 1.68622 304.89 97.1507 202.094 -153.673 277.081 PRESSAVG: 42024500 -25.2182 7.25737 15.3907 7.25737 -26.845 41.3745 15.3907 41.3745 -12.4025 GPRESSAVG: 42024500 -25.8818 9.01892 15.5364 6.69993 -26.6333 41.6008 17.9943 41.7309 -13.1658 TIMING: 42024500 CPU: 30949.7, 0.00923306/step Wall: 30949.7, 0.00923306/step, 20.4551 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42024500 1875.5574 10371.2095 6860.4250 95.4546 -81411.8331 519.8202 0.0000 0.0000 24633.2929 -37056.0736 313.0431 -61689.3665 -36869.9238 309.9138 117.0984 144.7718 350350.4723 -21.4886 -21.8937 LDB: ============= START OF LOAD BALANCING ============== 30955.9 LDB: ============== END OF LOAD BALANCING =============== 30955.9 LDB: =============== DONE WITH MIGRATION ================ 30955.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30956.2 LDB: Largest compute 1972 load 0.040493 is 12.3% of average load 0.328146 LDB: Average compute 0.011219 is 3.4% of average load 0.328146 LDB: TIME 30956.2 LOAD: AVG 0.328146 MAX 0.354573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30956.2 LOAD: AVG 0.328146 MAX 0.354573 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30956.2 LOAD: AVG 0.328146 MAX 0.345932 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30956.2 LDB: =============== DONE WITH MIGRATION ================ 30956.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42025000 WRITING COORDINATES TO RESTART FILE AT STEP 42025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42025000 398.783 -31.7607 -84.024 -31.7607 -138.001 45.9335 -84.024 45.9335 468.119 GPRESSURE: 42025000 281.788 130.501 -4.99848 -25.3955 49.8326 108.905 -175.069 1.97669 507.815 PRESSAVG: 42025000 -56.8739 34.5569 -26.8609 34.5569 20.158 -14.2995 -26.8609 -14.2995 -2.33708 GPRESSAVG: 42025000 -56.5154 31.4338 -28.6448 34.9983 17.7678 -15.6654 -25.7223 -13.0676 -0.80793 TIMING: 42025000 CPU: 30954.4, 0.00929801/step Wall: 30954.4, 0.009298/step, 20.5977 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42025000 1915.7266 10467.0986 6875.0678 99.2413 -81414.2137 704.8367 0.0000 0.0000 24473.0912 -36879.1514 311.0072 -61352.2427 -36695.4911 310.4134 242.9671 279.8119 350599.9996 -13.0176 -13.1852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42025000 PRESSURE: 42025500 -311.921 -411.795 91.0034 -411.795 220.317 293.783 91.0034 293.783 326.544 GPRESSURE: 42025500 -246.165 -273.163 -118.262 -472.025 165.289 139.379 238.155 194.041 307.005 PRESSAVG: 42025500 32.0671 -2.61666 -58.4667 -2.61666 9.68752 21.1665 -58.4667 21.1665 -13.8697 GPRESSAVG: 42025500 31.9351 -1.98797 -58.4687 -3.02837 10.8891 22.6816 -56.2779 19.0889 -13.6145 TIMING: 42025500 CPU: 30959, 0.00926004/step Wall: 30959, 0.00926004/step, 20.5123 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42025500 1970.4513 10387.5604 6837.9240 87.9721 -81414.4328 693.6666 0.0000 0.0000 24578.9469 -36857.9116 312.3525 -61436.8584 -36683.3412 311.4888 78.3136 75.3767 349143.9118 9.2950 9.7366 PRESSURE: 42026000 359.933 -133 375.042 -133 98.3977 -200.753 375.042 -200.753 153.388 GPRESSURE: 42026000 296.396 -49.3416 588.016 -29.545 194.354 -19.3019 294.96 -280.666 235.164 PRESSAVG: 42026000 15.4916 24.4041 -17.8929 24.4041 -39.2118 -65.2725 -17.8929 -65.2725 -20.1453 GPRESSAVG: 42026000 16.3741 24.3426 -18.181 25.5963 -39.5101 -64.7059 -19.0797 -65.1049 -21.0914 TIMING: 42026000 CPU: 30963.6, 0.00927088/step Wall: 30963.6, 0.00927088/step, 20.535 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42026000 1905.4863 10354.9891 6883.6426 91.3765 -81692.0729 705.7503 0.0000 0.0000 24528.2692 -37222.5589 311.7084 -61750.8281 -37044.5640 310.8222 203.9061 241.9714 349372.9149 -14.6219 -14.7425 PRESSURE: 42026500 -86.6475 -260.317 328.597 -260.317 322.365 -144.731 328.597 -144.731 -238.422 GPRESSURE: 42026500 -24.4766 -358.641 367.927 -124.568 304.264 62.7229 85.7592 -0.99751 -224.135 PRESSAVG: 42026500 -17.064 -13.2304 -37.6949 -13.2304 49.3679 -67.0764 -37.6949 -67.0764 26.3623 GPRESSAVG: 42026500 -16.3001 -12.3769 -37.8354 -13.4055 49.3692 -66.9003 -39.6687 -68.5156 25.4706 TIMING: 42026500 CPU: 30968.2, 0.00923256/step Wall: 30968.2, 0.00923256/step, 20.4488 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42026500 1894.0415 10394.2195 6904.2109 98.9949 -81536.4994 630.5200 0.0000 0.0000 24518.9055 -37095.6071 311.5894 -61614.5126 -36921.9920 310.9437 -0.9015 18.5507 349529.1132 19.5554 19.5132 LDB: ============= START OF LOAD BALANCING ============== 30970.7 LDB: ============== END OF LOAD BALANCING =============== 30970.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30970.7 LDB: ============= START OF LOAD BALANCING ============== 30971.1 LDB: Largest compute 1536 load 0.042107 is 12.8% of average load 0.328399 LDB: Average compute 0.011245 is 3.4% of average load 0.328399 LDB: TIME 30971.1 LOAD: AVG 0.328399 MAX 0.354161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30971.1 LOAD: AVG 0.328399 MAX 0.354161 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30971.1 LOAD: AVG 0.328399 MAX 0.345833 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30971.1 LDB: =============== DONE WITH MIGRATION ================ 30971.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42027000 -384.699 -106.144 -76.4124 -106.144 -201.161 43.2868 -76.4124 43.2868 -378.795 GPRESSURE: 42027000 -290.698 -62.2473 -87.1213 -213.55 -174.209 166.167 1.05819 14.2278 -428.837 PRESSAVG: 42027000 -8.20966 -46.4998 -18.6439 -46.4998 34.4488 -9.72986 -18.6439 -9.72986 32.9651 GPRESSAVG: 42027000 -7.02567 -46.8728 -20.3002 -45.602 32.7662 -11.028 -17.0507 -8.52789 32.4003 TIMING: 42027000 CPU: 30972.9, 0.0092964/step Wall: 30972.9, 0.00929641/step, 20.589 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42027000 1894.0648 10454.1156 6888.0822 93.4038 -81260.6967 564.9026 0.0000 0.0000 24213.8118 -37152.3158 307.7123 -61366.1276 -36986.0970 310.8186 -321.5517 -297.9145 351076.8238 19.7347 19.3803 PRESSURE: 42027500 -233.313 312.811 -281.943 312.811 117.245 127.766 -281.943 127.766 773.279 GPRESSURE: 42027500 -118.002 43.8868 -322.833 125.674 114.952 187.557 -433.68 137.034 790.456 PRESSAVG: 42027500 -25.8937 6.50806 -7.15754 6.50806 5.69761 -58.6793 -7.15754 -58.6793 -8.72428 GPRESSAVG: 42027500 -27.0984 7.2554 -9.16183 3.72999 6.89014 -59.215 -8.24252 -61.0729 -7.97108 TIMING: 42027500 CPU: 30977.5, 0.00930174/step Wall: 30977.5, 0.00930174/step, 20.5995 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42027500 1871.7159 10544.9565 6857.7244 85.6620 -81237.8154 531.6209 0.0000 0.0000 24605.8141 -36740.3217 312.6939 -61346.1357 -36559.1917 310.5408 219.0705 262.4688 349312.4199 -9.6401 -9.3931 PRESSURE: 42028000 -14.7962 172.166 -259.603 172.166 -246.821 -55.7564 -259.603 -55.7564 -421.85 GPRESSURE: 42028000 31.9669 154 -160.352 148.453 -157.133 24.9552 -266.39 -161.604 -582.021 PRESSAVG: 42028000 5.00667 43.3466 -15.8849 43.3466 45.5981 -8.57946 -15.8849 -8.57946 22.6499 GPRESSAVG: 42028000 3.94607 44.8566 -14.6733 43.8886 46.0009 -9.57425 -14.5097 -8.95662 23.4653 TIMING: 42028000 CPU: 30982.2, 0.00926991/step Wall: 30982.2, 0.00926991/step, 20.5277 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42028000 1915.5363 10441.6114 6809.9778 107.6695 -81255.4159 450.2142 0.0000 0.0000 24465.2893 -37065.1173 310.9081 -61530.4066 -36884.7577 310.8819 -227.8222 -235.7290 348733.8087 24.4182 24.4708 LDB: ============= START OF LOAD BALANCING ============== 30985.6 LDB: ============== END OF LOAD BALANCING =============== 30985.6 LDB: =============== DONE WITH MIGRATION ================ 30985.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30985.9 LDB: Largest compute 732 load 0.042971 is 13.0% of average load 0.329604 LDB: Average compute 0.011279 is 3.4% of average load 0.329604 LDB: TIME 30985.9 LOAD: AVG 0.329604 MAX 0.355576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 30985.9 LOAD: AVG 0.329604 MAX 0.355576 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 30985.9 LOAD: AVG 0.329604 MAX 0.346883 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 30985.9 LDB: =============== DONE WITH MIGRATION ================ 30985.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42028500 -129.72 -115.898 -319.907 -115.898 10.1696 -81.3588 -319.907 -81.3588 -523.5 GPRESSURE: 42028500 -156.06 -68.8548 -236.354 -199.387 133.59 37.0684 -139.261 -268.699 -632.168 PRESSAVG: 42028500 -39.3093 45.1142 23.2946 45.1142 92.0253 1.03656 23.2946 1.03656 -24.9363 GPRESSAVG: 42028500 -39.457 44.0166 23.9307 44.5722 92.4662 3.07727 23.0652 0.836916 -23.1759 TIMING: 42028500 CPU: 30986.8, 0.00929791/step Wall: 30986.8, 0.00929792/step, 20.5884 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42028500 1920.9155 10521.4650 6840.9184 105.7241 -81425.1100 508.6176 0.0000 0.0000 24504.3822 -37023.0873 311.4049 -61527.4695 -36848.1249 310.3031 -214.3501 -218.2129 350810.6935 9.2599 9.9444 PRESSURE: 42029000 39.7573 84.2482 -198.271 84.2482 3.52987 260.092 -198.271 260.092 506.307 GPRESSURE: 42029000 -105.966 -16.8096 -314.123 -27.858 167.542 199.704 -171.529 235.753 623.735 PRESSAVG: 42029000 -14.8135 21.201 -6.22887 21.201 8.88997 -26.3648 -6.22887 -26.3648 -18.0566 GPRESSAVG: 42029000 -15.6081 21.0333 -9.20604 21.1986 10.429 -27.1213 -5.94368 -25.7114 -18.1747 TIMING: 42029000 CPU: 30991.4, 0.00924705/step Wall: 30991.4, 0.00924705/step, 20.4745 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42029000 1912.4619 10455.2203 6860.6125 93.8628 -81474.3054 618.8603 0.0000 0.0000 24354.9159 -37178.3716 309.5054 -61533.2875 -37005.9182 310.0772 183.1982 228.4369 348550.3017 -7.9934 -7.7846 PRESSURE: 42029500 152.926 109.706 232.503 109.706 -13.3053 -0.926703 232.503 -0.926703 -94.4798 GPRESSURE: 42029500 124.036 101.973 217.49 -8.26234 -8.85152 -1.38379 246.594 -9.75183 -87.6323 PRESSAVG: 42029500 11.3275 51.5383 36.1067 51.5383 61.6199 -25.5364 36.1067 -25.5364 -3.55969 GPRESSAVG: 42029500 9.12214 51.3855 36.875 52.6671 60.113 -27.8469 35.7356 -28.4011 -2.4131 TIMING: 42029500 CPU: 30996.1, 0.00922993/step Wall: 30996.1, 0.00922993/step, 20.4353 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42029500 1893.3189 10463.2193 6871.1812 90.0866 -81331.7058 532.4090 0.0000 0.0000 24448.7012 -37032.7896 310.6973 -61481.4908 -36864.8214 311.6190 15.0471 9.1840 348775.3026 23.1292 22.2740 LDB: ============= START OF LOAD BALANCING ============== 31000.4 LDB: ============== END OF LOAD BALANCING =============== 31000.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31000.4 LDB: ============= START OF LOAD BALANCING ============== 31000.7 LDB: Largest compute 1272 load 0.042705 is 13.0% of average load 0.328916 LDB: Average compute 0.011288 is 3.4% of average load 0.328916 LDB: TIME 31000.7 LOAD: AVG 0.328916 MAX 0.356723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31000.8 LOAD: AVG 0.328916 MAX 0.356723 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31000.8 LOAD: AVG 0.328916 MAX 0.34548 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31000.8 LDB: =============== DONE WITH MIGRATION ================ 31000.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42030000 WRITING COORDINATES TO RESTART FILE AT STEP 42030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42030000 -216.197 131.5 -88.1802 131.5 -342.792 -85.6122 -88.1802 -85.6122 43.0985 GPRESSURE: 42030000 -162.628 299.886 -91.4871 -169.003 -454.032 -38.2158 -115.928 -64.8689 167.103 PRESSAVG: 42030000 56.9201 19.9911 37.2267 19.9911 -45.0096 -48.7791 37.2267 -48.7791 -7.1937 GPRESSAVG: 42030000 57.8781 19.6202 35.8133 17.8762 -45.4986 -46.1368 38.0898 -47.2694 -7.05423 TIMING: 42030000 CPU: 31000.7, 0.00931585/step Wall: 31000.7, 0.00931585/step, 20.6243 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42030000 1927.0971 10433.4436 6837.0475 83.3440 -81312.3541 491.9904 0.0000 0.0000 24595.0392 -36944.3922 312.5570 -61539.4315 -36761.9825 311.4225 -171.9636 -149.8521 349231.0792 1.5723 1.7751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42030000 PRESSURE: 42030500 -106.275 -48.3368 198.102 -48.3368 -29.7378 -97.2312 198.102 -97.2312 -136.201 GPRESSURE: 42030500 -174.216 52.363 217.886 -27.7814 15.4538 -142.339 287.739 -279.266 -87.0519 PRESSAVG: 42030500 -22.49 63.7959 37.6062 63.7959 -11.6335 -9.51417 37.6062 -9.51417 26.6175 GPRESSAVG: 42030500 -21.8929 62.6098 36.8144 64.4004 -11.2281 -9.07598 37.1901 -10.5959 23.3975 TIMING: 42030500 CPU: 31005.3, 0.00926995/step Wall: 31005.3, 0.00926995/step, 20.5213 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42030500 1931.6854 10357.6269 6886.2805 94.7174 -81548.1198 569.4481 0.0000 0.0000 24427.5898 -37280.7717 310.4290 -61708.3615 -37105.3691 310.0449 -90.7377 -81.9381 348669.4592 -2.5020 -3.2412 PRESSURE: 42031000 -257.892 -532.057 241.005 -532.057 -107.877 -341.022 241.005 -341.022 -102.739 GPRESSURE: 42031000 -230.041 -536.464 207.952 -469.117 -77.7536 -475.386 195.286 -120.442 -132.183 PRESSAVG: 42031000 -28.4525 49.4768 15.0764 49.4768 -28.4106 30.5852 15.0764 30.5852 17.2495 GPRESSAVG: 42031000 -30.0214 48.5038 14.8856 47.8983 -27.3798 30.3223 15.0994 31.9336 16.8677 TIMING: 42031000 CPU: 31010, 0.00926605/step Wall: 31010, 0.00926605/step, 20.5114 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42031000 1899.6969 10454.5621 6906.7889 94.1729 -81320.6122 541.8624 0.0000 0.0000 24422.5135 -37001.0154 310.3645 -61423.5290 -36826.4447 309.3924 -156.1693 -146.6591 350469.8878 -13.2045 -13.5111 LDB: ============= START OF LOAD BALANCING ============== 31015.2 LDB: ============== END OF LOAD BALANCING =============== 31015.2 LDB: =============== DONE WITH MIGRATION ================ 31015.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31015.6 LDB: Largest compute 832 load 0.041014 is 12.5% of average load 0.328143 LDB: Average compute 0.011247 is 3.4% of average load 0.328143 LDB: TIME 31015.6 LOAD: AVG 0.328143 MAX 0.35309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31015.6 LOAD: AVG 0.328143 MAX 0.35309 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31015.6 LOAD: AVG 0.328143 MAX 0.345857 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31015.6 LDB: =============== DONE WITH MIGRATION ================ 31015.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42031500 -469.215 12.9438 600.883 12.9438 -45.103 229.737 600.883 229.737 -181.666 GPRESSURE: 42031500 -266.345 -43.7447 642.36 179.22 -45.9212 184.339 447.141 272.35 -307.987 PRESSAVG: 42031500 -17.1847 -6.41439 36.0838 -6.41439 52.4052 -27.8524 36.0838 -27.8524 -10.4108 GPRESSAVG: 42031500 -16.3697 -7.35924 36.4225 -7.07118 49.6504 -26.712 36.6776 -27.7199 -11.9126 TIMING: 42031500 CPU: 31014.6, 0.00929025/step Wall: 31014.6, 0.00929025/step, 20.5637 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42031500 1912.7677 10393.6003 6868.0751 82.0294 -81325.9191 515.2610 0.0000 0.0000 24297.0207 -37257.1649 308.7697 -61554.1856 -37076.8517 310.2564 -231.9946 -206.7511 349751.9294 8.2699 7.1227 PRESSURE: 42032000 527.414 139.129 8.33071 139.129 417.761 -345.625 8.33071 -345.625 26.1354 GPRESSURE: 42032000 463.317 125.279 -6.5638 108.131 454.259 -297.319 -44.2211 -501.479 69.4128 PRESSAVG: 42032000 -68.1825 49.9913 65.9914 49.9913 28.2797 -3.59662 65.9914 -3.59662 30.5247 GPRESSAVG: 42032000 -67.3009 50.4722 67.7207 49.3784 30.2068 -2.40571 64.3933 -5.09161 31.7825 TIMING: 42032000 CPU: 31019.2, 0.00923514/step Wall: 31019.2, 0.00923514/step, 20.4404 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42032000 1919.8091 10368.6240 6868.7690 80.8832 -81532.0362 695.5586 0.0000 0.0000 24384.5283 -37213.8641 309.8818 -61598.3924 -37036.2792 309.8374 323.7701 328.9962 348067.3120 -3.1261 -1.7706 PRESSURE: 42032500 -125.788 97.6799 249.605 97.6799 -278.057 -208.907 249.605 -208.907 372.343 GPRESSURE: 42032500 -143.706 122.437 213.152 46.229 -229.896 -133.822 197.568 -261.799 347.559 PRESSAVG: 42032500 -10.2839 49.5081 -29.8984 49.5081 -9.22305 -47.1433 -29.8984 -47.1433 -22.6109 GPRESSAVG: 42032500 -10.7339 50.587 -31.8215 50.9292 -7.53738 -46.2225 -27.4025 -42.7369 -24.0819 TIMING: 42032500 CPU: 31023.9, 0.00925246/step Wall: 31023.9, 0.00925247/step, 20.4775 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42032500 1933.6820 10459.3069 6863.3359 92.9484 -81385.4836 424.1193 0.0000 0.0000 24317.0120 -37295.0791 309.0238 -61612.0910 -37114.7497 309.2070 -10.5006 -8.6814 350280.9819 -14.0393 -14.1177 LDB: ============= START OF LOAD BALANCING ============== 31030 LDB: ============== END OF LOAD BALANCING =============== 31030 LDB: =============== DONE WITH MIGRATION ================ 31030 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31030.4 LDB: Largest compute 1184 load 0.039636 is 12.1% of average load 0.328542 LDB: Average compute 0.011254 is 3.4% of average load 0.328542 LDB: TIME 31030.4 LOAD: AVG 0.328542 MAX 0.353528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31030.4 LOAD: AVG 0.328542 MAX 0.353528 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31030.4 LOAD: AVG 0.328542 MAX 0.346358 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31030.4 LDB: =============== DONE WITH MIGRATION ================ 31030.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42033000 -134.903 -141.396 163.126 -141.396 -295.915 -15.6005 163.126 -15.6005 -267.472 GPRESSURE: 42033000 -56.0515 -143.896 -66.1867 -175.503 -423.669 116.663 111.242 32.5752 -208.008 PRESSAVG: 42033000 25.972 50.0905 -23.859 50.0905 -16.5194 -43.7352 -23.859 -43.7352 11.8476 GPRESSAVG: 42033000 27.7799 50.7423 -23.0098 49.8266 -17.4602 -41.8045 -25.3979 -43.3354 12.0766 TIMING: 42033000 CPU: 31028.5, 0.00927064/step Wall: 31028.5, 0.00927064/step, 20.5164 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42033000 1895.6772 10378.5718 6802.3335 95.3822 -81519.8207 494.0811 0.0000 0.0000 24362.8854 -37490.8894 309.6067 -61853.7748 -37310.3641 308.8043 -232.7632 -229.2430 350291.7877 7.1000 7.4654 PRESSURE: 42033500 -524.213 353.122 300.025 353.122 -399.17 -416.466 300.025 -416.466 61.6993 GPRESSURE: 42033500 -506.731 303.323 406.414 72.1053 -331.539 -295.887 398.951 -360.512 76.1627 PRESSAVG: 42033500 -43.7084 -26.6401 3.30597 -26.6401 45.2964 10.1298 3.30597 10.1298 7.19736 GPRESSAVG: 42033500 -44.8193 -27.011 5.20492 -26.6577 44.4216 7.56777 0.726277 9.28911 6.59403 TIMING: 42033500 CPU: 31033.1, 0.00922848/step Wall: 31033.1, 0.00922848/step, 20.4219 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42033500 1947.8705 10447.9657 6811.5321 84.5315 -81526.4378 498.5924 0.0000 0.0000 24405.7934 -37330.1522 310.1520 -61735.9457 -37161.7780 309.0420 -287.2279 -254.0357 349553.1583 2.9285 2.0654 PRESSURE: 42034000 -766.91 -208.586 -221.919 -208.586 -398.04 -166.192 -221.919 -166.192 89.7054 GPRESSURE: 42034000 -625.039 44.3101 -286.088 -56.436 -445.533 -310.904 -256.624 42.3209 89.6493 PRESSAVG: 42034000 -40.0772 19.5435 -6.11245 19.5435 8.53934 -5.64023 -6.11245 -5.64023 35.4538 GPRESSAVG: 42034000 -39.3569 21.75 -5.47813 17.6966 7.18178 -5.21976 -6.0586 -4.3842 34.8873 TIMING: 42034000 CPU: 31037.8, 0.00928094/step Wall: 31037.8, 0.00928094/step, 20.5367 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42034000 1917.7722 10441.8655 6893.3541 89.4366 -81417.9654 566.1895 0.0000 0.0000 24315.3299 -37194.0176 309.0024 -61509.3475 -37019.3402 309.3026 -358.4150 -326.9743 350095.2708 1.3053 0.9040 PRESSURE: 42034500 -657.116 217.238 -272.119 217.238 -154.768 -155.586 -272.119 -155.586 -355.541 GPRESSURE: 42034500 -584.585 211.783 -174.433 55.8784 -185.838 -200.592 -187.979 -234.977 -269.611 PRESSAVG: 42034500 10.0701 8.20273 -35.264 8.20273 6.84001 -43.8114 -35.264 -43.8114 -3.35939 GPRESSAVG: 42034500 9.39734 8.62616 -36.2054 10.7751 8.35745 -44.5732 -34.1311 -45.3884 -3.05294 TIMING: 42034500 CPU: 31042.4, 0.00928228/step Wall: 31042.4, 0.00928229/step, 20.5383 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42034500 1862.6884 10401.6500 6891.5338 98.6370 -81509.2011 474.5399 0.0000 0.0000 24345.8684 -37434.2836 309.3905 -61780.1520 -37255.3667 309.5631 -389.1417 -346.6782 350716.5590 4.5169 4.9006 LDB: ============= START OF LOAD BALANCING ============== 31044.9 LDB: ============== END OF LOAD BALANCING =============== 31044.9 LDB: =============== DONE WITH MIGRATION ================ 31044.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31045.2 LDB: Largest compute 3083 load 0.043956 is 13.4% of average load 0.329071 LDB: Average compute 0.011264 is 3.4% of average load 0.329071 LDB: TIME 31045.2 LOAD: AVG 0.329071 MAX 0.354983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31045.2 LOAD: AVG 0.329071 MAX 0.354983 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31045.2 LOAD: AVG 0.329071 MAX 0.346955 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31045.3 LDB: =============== DONE WITH MIGRATION ================ 31045.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42035000 WRITING COORDINATES TO RESTART FILE AT STEP 42035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42035000 262.678 -308.916 56.0701 -308.916 -306.174 -54.0211 56.0701 -54.0211 -416.545 GPRESSURE: 42035000 182.119 -199.338 -100.279 -372.236 -235.631 1.42321 45.7215 199.215 -340.179 PRESSAVG: 42035000 -35.301 3.3339 -37.4019 3.3339 -13.1098 -64.7404 -37.4019 -64.7404 3.82458 GPRESSAVG: 42035000 -35.7804 2.02823 -35.6223 4.64227 -13.5469 -64.3767 -37.7344 -64.587 2.55727 TIMING: 42035000 CPU: 31047.1, 0.0093178/step Wall: 31047.1, 0.0093178/step, 20.6156 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42035000 1926.4047 10375.3534 6840.6388 94.5840 -81889.6364 803.5865 0.0000 0.0000 24269.5086 -37579.5603 308.4201 -61849.0690 -37397.5240 308.8657 -153.3468 -131.2303 350331.0650 -14.8621 -15.5900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42035000 PRESSURE: 42035500 -175.872 -80.7331 -334.891 -80.7331 -406.992 -175.05 -334.891 -175.05 -246.29 GPRESSURE: 42035500 -192.864 -176.548 -404.157 -57.7487 -247.988 -173.32 45.9297 -108.598 -386.177 PRESSAVG: 42035500 -57.3531 55.7737 5.49449 55.7737 28.1064 14.3632 5.49449 14.3632 -0.837634 GPRESSAVG: 42035500 -57.5236 54.4014 5.30025 55.7678 28.0008 13.0276 5.62162 14.0197 0.468776 TIMING: 42035500 CPU: 31051.7, 0.00919181/step Wall: 31051.7, 0.00919181/step, 20.3356 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42035500 1936.4231 10396.5625 6872.3971 103.0623 -81508.1524 528.5972 0.0000 0.0000 24310.4726 -37360.6377 308.9406 -61671.1103 -37176.7643 309.1949 -276.3846 -275.6762 350538.6317 -10.0281 -9.6847 PRESSURE: 42036000 -65.1565 -38.0481 -95.9452 -38.0481 -53.2271 -3.38878 -95.9452 -3.38878 243.462 GPRESSURE: 42036000 -87.0541 -13.1483 -32.081 62.5234 -140.787 40.9706 -22.9903 -147.436 389.685 PRESSAVG: 42036000 -36.7935 40.2868 -18.2429 40.2868 75.4916 60.2421 -18.2429 60.2421 -1.13333 GPRESSAVG: 42036000 -38.3816 40.5194 -17.7346 39.5098 78.1923 60.3341 -18.0933 59.9398 -2.59626 TIMING: 42036000 CPU: 31056.3, 0.00924115/step Wall: 31056.3, 0.00924115/step, 20.4435 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42036000 1861.3084 10491.2323 6851.7460 105.8134 -81136.8791 483.4054 0.0000 0.0000 24285.3977 -37057.9760 308.6220 -61343.3736 -36877.1315 310.0708 41.6929 53.9479 350656.7065 12.5216 12.4048 LDB: ============= START OF LOAD BALANCING ============== 31059.7 LDB: ============== END OF LOAD BALANCING =============== 31059.7 LDB: =============== DONE WITH MIGRATION ================ 31059.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31060 LDB: Largest compute 1184 load 0.042084 is 12.8% of average load 0.328756 LDB: Average compute 0.011255 is 3.4% of average load 0.328756 LDB: TIME 31060 LOAD: AVG 0.328756 MAX 0.34972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31060 LOAD: AVG 0.328756 MAX 0.34972 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31060 LOAD: AVG 0.328756 MAX 0.34621 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31060 LDB: =============== DONE WITH MIGRATION ================ 31060 Info: useSync: 1 useProxySync: 0 PRESSURE: 42036500 29.3866 374.531 194.897 374.531 -165.869 379.219 194.897 379.219 177.166 GPRESSURE: 42036500 -75.8143 383.868 184.373 368.681 16.1879 336.661 172.943 303.928 122.82 PRESSAVG: 42036500 2.93804 2.26159 36.3815 2.26159 44.1965 37.8512 36.3815 37.8512 19.8687 GPRESSAVG: 42036500 1.74386 -0.924985 36.2111 6.36109 43.2523 38.6838 38.7759 36.623 19.5308 TIMING: 42036500 CPU: 31060.9, 0.00928195/step Wall: 31060.9, 0.00928195/step, 20.5324 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42036500 1962.9998 10520.4292 6850.8701 96.5292 -81655.9464 655.1159 0.0000 0.0000 24490.8872 -37079.1149 311.2334 -61570.0021 -36905.7045 310.5398 13.5615 21.0646 348341.4976 22.3344 21.5090 PRESSURE: 42037000 -258.697 -136.848 -135.727 -136.848 149.813 206.116 -135.727 206.116 84.0554 GPRESSURE: 42037000 -288.419 35.7382 12.7646 -99.6115 228.205 255.467 -50.2736 238.551 32.01 PRESSAVG: 42037000 -108.848 37.0734 0.850282 37.0734 90.0766 30.6047 0.850282 30.6047 -19.4258 GPRESSAVG: 42037000 -110.271 38.4815 1.04032 34.861 90.1344 28.9623 3.44681 31.108 -20.2045 TIMING: 42037000 CPU: 31065.5, 0.00925606/step Wall: 31065.5, 0.00925606/step, 20.4739 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42037000 1910.7333 10590.1746 6926.3424 91.8868 -81398.0052 577.7614 0.0000 0.0000 24278.1544 -37022.9525 308.5299 -61301.1069 -36851.0259 311.2706 -8.2760 -9.4013 350214.6818 -12.7324 -13.4469 PRESSURE: 42037500 227.344 165.289 -397.504 165.289 200.992 -384.352 -397.504 -384.352 563.118 GPRESSURE: 42037500 316.678 217.299 -420.238 -35.9228 217.388 -390.141 -356.066 -209.611 477.169 PRESSAVG: 42037500 -8.57958 62.0108 -8.92778 62.0108 39.0933 20.1002 -8.92778 20.1002 27.3571 GPRESSAVG: 42037500 -8.10122 62.638 -8.65258 61.3227 39.6576 21.3832 -10.5094 22.693 27.3745 TIMING: 42037500 CPU: 31070.2, 0.00927511/step Wall: 31070.2, 0.00927511/step, 20.5147 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42037500 1910.5875 10451.9179 6919.2954 96.5330 -81419.8377 473.3672 0.0000 0.0000 24208.9212 -37359.2155 307.6501 -61568.1367 -37183.0921 310.4843 330.4849 337.0783 349129.2036 19.2903 19.6436 LDB: ============= START OF LOAD BALANCING ============== 31074.5 LDB: ============== END OF LOAD BALANCING =============== 31074.5 LDB: =============== DONE WITH MIGRATION ================ 31074.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31074.9 LDB: Largest compute 732 load 0.043701 is 13.3% of average load 0.327808 LDB: Average compute 0.011218 is 3.4% of average load 0.327808 LDB: TIME 31074.9 LOAD: AVG 0.327808 MAX 0.351564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31074.9 LOAD: AVG 0.327808 MAX 0.351564 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31074.9 LOAD: AVG 0.327808 MAX 0.345241 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31074.9 LDB: =============== DONE WITH MIGRATION ================ 31074.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42038000 413.145 -72.1831 -60.7168 -72.1831 296.742 -152.6 -60.7168 -152.6 -389.312 GPRESSURE: 42038000 395.301 -74.5901 -39.8688 -95.0021 372.086 -202.834 -119.794 -79.32 -385.252 PRESSAVG: 42038000 -114.651 15.044 -17.1812 15.044 85.3876 68.5559 -17.1812 68.5559 3.40009 GPRESSAVG: 42038000 -114.863 13.4248 -15.79 13.8397 86.6262 68.3273 -18.2346 69.5477 2.81874 TIMING: 42038000 CPU: 31074.8, 0.00931317/step Wall: 31074.8, 0.00931317/step, 20.5976 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42038000 1879.9805 10555.6507 6883.2017 97.7027 -81461.2279 525.4751 0.0000 0.0000 24318.4323 -37200.7849 309.0418 -61519.2172 -37039.2305 309.7340 106.8584 127.3782 349614.7019 -8.6212 -8.4726 PRESSURE: 42038500 58.208 118.488 121.123 118.488 154.76 402.082 121.123 402.082 448.514 GPRESSURE: 42038500 144.932 111.475 194.011 112.699 208.306 543.893 91.8249 464.152 393.26 PRESSAVG: 42038500 -60.2032 -3.01209 64.5656 -3.01209 32.4648 27.117 64.5656 27.117 6.9133 GPRESSAVG: 42038500 -59.0192 -2.60131 63.5666 -3.5826 32.6435 25.207 64.6713 27.4023 7.18434 TIMING: 42038500 CPU: 31079.5, 0.00938715/step Wall: 31079.5, 0.00938715/step, 20.7599 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42038500 1890.8961 10457.8856 6851.9613 81.3054 -81443.7664 529.4631 0.0000 0.0000 24093.2273 -37539.0275 306.1799 -61632.2549 -37355.6295 309.3422 220.4938 248.8325 349771.8011 -6.9417 -6.3971 PRESSURE: 42039000 399.351 87.6922 -90.4432 87.6922 470 -171.202 -90.4432 -171.202 189.96 GPRESSURE: 42039000 499.472 69.4203 45.5715 135.112 367.876 -53.9224 -268.86 -161.646 186.752 PRESSAVG: 42039000 28.3147 43.3119 36.0067 43.3119 -0.934888 5.39669 36.0067 5.39669 -7.45522 GPRESSAVG: 42039000 26.7717 41.8318 37.8416 44.0249 -1.16383 6.62662 37.8204 4.31099 -8.35651 TIMING: 42039000 CPU: 31084.3, 0.00946847/step Wall: 31084.3, 0.00946847/step, 20.9385 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42039000 1862.3406 10484.9895 6850.1241 77.8533 -81522.9231 724.0532 0.0000 0.0000 24292.4718 -37231.0906 308.7119 -61523.5624 -37060.2318 308.8580 353.1038 351.3670 350673.8860 6.6415 5.7505 LDB: ============= START OF LOAD BALANCING ============== 31089.6 LDB: ============== END OF LOAD BALANCING =============== 31089.6 LDB: =============== DONE WITH MIGRATION ================ 31089.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31089.9 LDB: Largest compute 1140 load 0.041348 is 12.6% of average load 0.327849 LDB: Average compute 0.011210 is 3.4% of average load 0.327849 LDB: TIME 31089.9 LOAD: AVG 0.327849 MAX 0.354762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31089.9 LOAD: AVG 0.327849 MAX 0.354762 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31089.9 LOAD: AVG 0.327849 MAX 0.344874 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31089.9 LDB: =============== DONE WITH MIGRATION ================ 31089.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42039500 -19.1748 -55.5108 -285.913 -55.5108 194.947 -27.3054 -285.913 -27.3054 62.6595 GPRESSURE: 42039500 77.367 79.2512 -67.5555 -104.57 68.2715 -114.108 -466.409 80.3457 195.984 PRESSAVG: 42039500 22.5361 12.8882 -25.9642 12.8882 41.0442 6.04864 -25.9642 6.04864 -24.7986 GPRESSAVG: 42039500 21.6359 14.4049 -26.5334 13.0111 40.0909 4.45631 -25.401 4.36309 -25.1568 TIMING: 42039500 CPU: 31089, 0.00940111/step Wall: 31089, 0.00940111/step, 20.7882 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42039500 1856.3157 10477.7047 6849.5955 88.4607 -81649.1349 690.2874 0.0000 0.0000 24331.7787 -37354.9922 309.2114 -61686.7709 -37179.5728 309.0759 79.4771 113.8743 350257.2048 12.9272 12.1900 WRITING COORDINATES TO DCD FILE AT STEP 42040000 WRITING COORDINATES TO RESTART FILE AT STEP 42040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42040000 -530.791 -102.257 496.052 -102.257 -188.415 264.855 496.052 264.855 12.5932 GPRESSURE: 42040000 -426.501 106.307 363.077 -115.143 -73.791 265.848 480.833 191.115 -130.05 PRESSAVG: 42040000 -71.7016 21.2749 69.872 21.2749 42.3636 36.054 69.872 36.054 -32.4524 GPRESSAVG: 42040000 -71.9644 19.5988 70.3034 20.3071 42.6021 34.5205 67.666 35.629 -32.497 TIMING: 42040000 CPU: 31093.6, 0.00931846/step Wall: 31093.6, 0.00931846/step, 20.6041 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42040000 1881.9902 10455.7950 6894.6898 92.2863 -81240.9269 526.5901 0.0000 0.0000 24385.4869 -37004.0884 309.8939 -61389.5753 -36837.7666 310.6887 -235.5376 -210.1139 351012.9920 -20.5968 -20.6198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42040000 PRESSURE: 42040500 -239.967 344.892 -88.432 344.892 125.976 -179.913 -88.432 -179.913 133.507 GPRESSURE: 42040500 -281.743 303.58 -150.677 290.598 151.239 -253.692 -214.875 -304.774 198.658 PRESSAVG: 42040500 16.9388 33.51 13.2595 33.51 83.1917 26.0639 13.2595 26.0639 -3.09124 GPRESSAVG: 42040500 15.3951 31.0724 12.7163 34.1627 82.5008 25.397 15.2054 25.4784 -3.18665 TIMING: 42040500 CPU: 31098.2, 0.00921391/step Wall: 31098.2, 0.00921391/step, 20.3717 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42040500 1873.8908 10493.5472 6880.9640 90.8673 -81405.4542 486.3559 0.0000 0.0000 24286.1778 -37293.6512 308.6319 -61579.8289 -37122.5459 310.1462 6.5052 22.7181 349894.4647 32.3464 31.5697 LDB: ============= START OF LOAD BALANCING ============== 31104.4 LDB: ============== END OF LOAD BALANCING =============== 31104.4 LDB: =============== DONE WITH MIGRATION ================ 31104.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31104.8 LDB: Largest compute 166 load 0.041163 is 12.5% of average load 0.328835 LDB: Average compute 0.011250 is 3.4% of average load 0.328835 LDB: TIME 31104.8 LOAD: AVG 0.328835 MAX 0.368075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31104.8 LOAD: AVG 0.328835 MAX 0.368075 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31104.8 LOAD: AVG 0.328835 MAX 0.34672 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31104.8 LDB: =============== DONE WITH MIGRATION ================ 31104.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42041000 668.819 96.0357 52.377 96.0357 -465.277 12.2686 52.377 12.2686 343.892 GPRESSURE: 42041000 635.623 11.7877 131.639 57.3154 -296.935 194.144 212.591 -124.955 302.33 PRESSAVG: 42041000 13.3913 -18.6135 6.68589 -18.6135 -10.0774 -23.3081 6.68589 -23.3081 -3.66727 GPRESSAVG: 42041000 14.6035 -18.8722 7.27229 -18.5652 -9.84128 -22.8464 6.01987 -22.7701 -3.12979 TIMING: 42041000 CPU: 31102.9, 0.00927035/step Wall: 31102.9, 0.00927035/step, 20.4952 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42041000 1893.9739 10388.8760 6852.9577 93.7049 -81609.5582 622.7709 0.0000 0.0000 24162.4065 -37594.8684 307.0590 -61757.2749 -37421.2196 308.9002 182.4782 213.6728 348942.7033 -0.1178 0.5441 PRESSURE: 42041500 321.709 122.466 -163.004 122.466 -139.195 -58.5815 -163.004 -58.5815 329.979 GPRESSURE: 42041500 177.385 234.464 -53.3281 91.9703 -109.043 36.1435 -28.322 84.973 479.056 PRESSAVG: 42041500 -61.2203 -31.7148 -21.3915 -31.7148 30.7566 0.36431 -21.3915 0.36431 -22.5442 GPRESSAVG: 42041500 -62.4947 -30.3014 -23.3668 -33.9921 32.1119 0.821328 -20.9542 0.84664 -22.5328 TIMING: 42041500 CPU: 31107.5, 0.00931343/step Wall: 31107.5, 0.00931343/step, 20.5891 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42041500 1882.9842 10316.3925 6880.1818 84.8202 -81679.6890 668.3341 0.0000 0.0000 24364.1623 -37482.8140 309.6229 -61846.9763 -37301.4821 308.4544 170.8310 182.4661 350235.7672 -17.6693 -17.6386 PRESSURE: 42042000 -403.226 -2.90695 277.965 -2.90695 231.552 368.114 277.965 368.114 601.061 GPRESSURE: 42042000 -318.779 132.821 258.265 97.6245 239.673 90.1806 258.29 227.14 476.3 PRESSAVG: 42042000 -48.1412 10.6558 0.420149 10.6558 21.3208 -25.8886 0.420149 -25.8886 0.416428 GPRESSAVG: 42042000 -46.483 9.4921 1.12887 11.4111 21.3924 -26.3921 -0.179344 -27.8848 1.73821 TIMING: 42042000 CPU: 31112.2, 0.00929077/step Wall: 31112.2, 0.00929077/step, 20.5378 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42042000 1888.1597 10449.2683 6917.2735 87.0981 -81780.1231 754.0002 0.0000 0.0000 24593.0075 -37091.3158 312.5311 -61684.3233 -36914.0491 309.8299 143.1290 132.3980 350730.8636 -8.8013 -7.7841 PRESSURE: 42042500 629.136 320.72 260.679 320.72 119.818 -357.246 260.679 -357.246 306.729 GPRESSURE: 42042500 669.765 339.296 201.929 358.891 184.401 -222.228 482.486 -351.722 257.424 PRESSAVG: 42042500 -43.3265 22.6311 9.24077 22.6311 39.2237 32.1285 9.24077 32.1285 -13.3992 GPRESSAVG: 42042500 -44.7848 23.3007 8.53797 19.5172 37.557 33.976 8.84693 32.0091 -13.6546 TIMING: 42042500 CPU: 31116.8, 0.00930528/step Wall: 31116.8, 0.00930528/step, 20.5686 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42042500 1864.5449 10329.0364 6874.3943 84.5391 -81751.4921 769.0173 0.0000 0.0000 24402.7166 -37427.2434 310.1129 -61829.9600 -37250.4124 310.2934 351.8942 370.5298 349051.5815 -5.8340 -6.9608 LDB: ============= START OF LOAD BALANCING ============== 31119.3 LDB: ============== END OF LOAD BALANCING =============== 31119.3 LDB: =============== DONE WITH MIGRATION ================ 31119.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31119.7 LDB: Largest compute 454 load 0.042119 is 12.8% of average load 0.328354 LDB: Average compute 0.011256 is 3.4% of average load 0.328354 LDB: TIME 31119.7 LOAD: AVG 0.328354 MAX 0.35384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31119.7 LOAD: AVG 0.328354 MAX 0.35384 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31119.7 LOAD: AVG 0.328354 MAX 0.345959 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31119.7 LDB: =============== DONE WITH MIGRATION ================ 31119.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42043000 333.099 -222.208 72.9808 -222.208 370.057 212.655 72.9808 212.655 -176.212 GPRESSURE: 42043000 260.188 -98.3652 77.153 -216.032 423.648 220.751 -91.5523 131.003 -40.3827 PRESSAVG: 42043000 45.3389 41.1203 -32.001 41.1203 10.5524 6.18087 -32.001 6.18087 -5.5745 GPRESSAVG: 42043000 46.5153 39.5488 -33.5406 42.3774 10.6148 6.63937 -32.6599 6.3383 -5.91431 TIMING: 42043000 CPU: 31121.5, 0.00933774/step Wall: 31121.5, 0.00933774/step, 20.639 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42043000 1890.2919 10420.8509 6882.7302 99.5484 -81621.7652 728.4107 0.0000 0.0000 24433.5726 -37166.3605 310.5050 -61599.9331 -36988.1931 309.4944 175.6482 214.4844 348992.8364 16.7723 17.0719 PRESSURE: 42043500 323.256 378.166 -231.726 378.166 72.4504 -112.415 -231.726 -112.415 475.481 GPRESSURE: 42043500 342.057 174.454 -101.383 395.61 67.127 -124.126 -224.976 -37.7484 421.569 PRESSAVG: 42043500 -21.1323 25.7588 -40.2279 25.7588 21.3844 -27.3138 -40.2279 -27.3138 26.0373 GPRESSAVG: 42043500 -21.3309 24.8375 -39.4971 26.2215 22.612 -27.297 -38.3543 -24.6353 25.0259 TIMING: 42043500 CPU: 31126.2, 0.00931404/step Wall: 31126.2, 0.00931404/step, 20.5853 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42043500 1905.5824 10418.8307 6843.0327 86.8558 -81530.5751 763.3419 0.0000 0.0000 24371.9234 -37141.0083 309.7216 -61512.9318 -36957.6803 310.3626 290.3956 276.9176 350515.2315 8.7631 8.7690 PRESSURE: 42044000 88.2624 -209.094 134.33 -209.094 725.08 -12.3685 134.33 -12.3685 -37.5482 GPRESSURE: 42044000 89.7137 -250.141 237.189 -214.543 766.596 93.9839 47.8646 -0.757855 -58.1045 PRESSAVG: 42044000 58.7854 18.1117 27.2279 18.1117 -66.4717 -41.8425 27.2279 -41.8425 -21.6905 GPRESSAVG: 42044000 58.9 18.4089 26.545 18.8911 -65.6499 -42.121 25.5981 -42.7472 -21.9532 TIMING: 42044000 CPU: 31130.8, 0.00930736/step Wall: 31130.8, 0.00930736/step, 20.5693 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42044000 1858.1504 10364.6183 6920.7275 97.5247 -81552.0675 755.4404 0.0000 0.0000 24544.8605 -37010.7458 311.9193 -61555.6063 -36822.6713 309.8551 258.5980 266.0686 350016.0907 -9.7923 -9.5677 LDB: ============= START OF LOAD BALANCING ============== 31134.2 LDB: ============== END OF LOAD BALANCING =============== 31134.2 LDB: =============== DONE WITH MIGRATION ================ 31134.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31134.6 LDB: Largest compute 454 load 0.042178 is 12.8% of average load 0.328324 LDB: Average compute 0.011258 is 3.4% of average load 0.328324 LDB: TIME 31134.6 LOAD: AVG 0.328324 MAX 0.356127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31134.6 LOAD: AVG 0.328324 MAX 0.356127 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31134.6 LOAD: AVG 0.328324 MAX 0.346034 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31134.6 LDB: =============== DONE WITH MIGRATION ================ 31134.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42044500 -508.951 93.8905 -177.315 93.8905 -287.309 172.423 -177.315 172.423 166.982 GPRESSURE: 42044500 -423.614 39.6387 71.81 -22.3561 -367.987 49.2096 -133.153 241.314 214.181 PRESSAVG: 42044500 -35.8768 48.2804 -18.7713 48.2804 36.6804 -39.2627 -18.7713 -39.2627 8.94181 GPRESSAVG: 42044500 -35.3327 47.4182 -18.9394 48.4004 36.7781 -36.7431 -18.0135 -39.6327 10.5775 TIMING: 42044500 CPU: 31135.4, 0.00927833/step Wall: 31135.4, 0.00927833/step, 20.5038 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42044500 1930.9803 10429.9147 6868.3773 98.2447 -81218.7212 365.0893 0.0000 0.0000 24313.5953 -37212.5197 308.9803 -61526.1150 -37033.8325 308.9793 -209.7596 -192.4733 350287.5051 3.2484 4.0076 WRITING COORDINATES TO DCD FILE AT STEP 42045000 WRITING COORDINATES TO RESTART FILE AT STEP 42045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42045000 -65.5463 142.143 224.99 142.143 -502.483 -103.526 224.99 -103.526 -468.668 GPRESSURE: 42045000 -150.355 130.815 342.419 148.609 -424.954 -9.4439 36.302 -310.821 -365.48 PRESSAVG: 42045000 -44.2515 31.6228 73.3896 31.6228 62.9418 18.0235 73.3896 18.0235 -5.1603 GPRESSAVG: 42045000 -43.6341 31.8295 72.2111 30.4628 64.3017 18.6789 71.7167 17.459 -4.38392 TIMING: 42045000 CPU: 31140.1, 0.00926304/step Wall: 31140.1, 0.00926304/step, 20.4688 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42045000 1914.8996 10386.6653 6807.1134 99.3167 -80928.0240 341.2719 0.0000 0.0000 24476.4912 -36902.2659 311.0504 -61378.7571 -36722.8521 309.5540 -345.5660 -313.5964 351653.2221 4.5100 5.4279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42045000 PRESSURE: 42045500 -272.619 89.866 217.256 89.866 83.8407 119.594 217.256 119.594 160.244 GPRESSURE: 42045500 -255.729 131.797 236.339 -132.908 53.9173 81.3798 311.927 165.88 192.785 PRESSAVG: 42045500 19.3065 47.1326 28.6172 47.1326 -0.151572 7.92112 28.6172 7.92112 15.0298 GPRESSAVG: 42045500 17.822 46.5449 29.2685 48.439 0.550247 7.02581 27.5685 8.76463 16.4534 TIMING: 42045500 CPU: 31144.7, 0.00932207/step Wall: 31144.7, 0.00932207/step, 20.5979 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42045500 1905.5184 10321.7301 6926.6717 88.8254 -81367.5797 456.2671 0.0000 0.0000 24442.8139 -37225.7530 310.6225 -61668.5670 -37048.6951 310.0681 -9.5114 -3.0090 349427.3770 11.3949 11.6086 LDB: ============= START OF LOAD BALANCING ============== 31149.1 LDB: ============== END OF LOAD BALANCING =============== 31149.1 LDB: =============== DONE WITH MIGRATION ================ 31149.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31149.4 LDB: Largest compute 282 load 0.041953 is 12.8% of average load 0.328590 LDB: Average compute 0.011246 is 3.4% of average load 0.328590 LDB: TIME 31149.5 LOAD: AVG 0.32859 MAX 0.355514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31149.5 LOAD: AVG 0.32859 MAX 0.355514 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31149.5 LOAD: AVG 0.32859 MAX 0.345976 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31149.5 LDB: =============== DONE WITH MIGRATION ================ 31149.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42046000 -630.78 166.068 97.3621 166.068 281.722 106.93 97.3621 106.93 -406.601 GPRESSURE: 42046000 -449.586 180.848 -4.74217 279.462 149.998 268.465 23.7254 144.022 -432.626 PRESSAVG: 42046000 -21.6175 60.5028 29.1096 60.5028 34.4847 -18.8288 29.1096 -18.8288 -18.7966 GPRESSAVG: 42046000 -21.468 59.3107 27.4968 61.7099 33.2551 -16.9413 28.0636 -17.079 -18.2554 TIMING: 42046000 CPU: 31149.4, 0.00931678/step Wall: 31149.4, 0.00931678/step, 20.5849 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42046000 1945.2787 10537.2997 6834.7159 82.6133 -81520.2928 561.4572 0.0000 0.0000 24330.9138 -37228.0142 309.2004 -61558.9279 -37042.5229 310.0028 -251.8867 -244.0711 350466.7007 -1.9765 -2.1561 PRESSURE: 42046500 9.82791 226.989 10.6754 226.989 -621.594 -167.988 10.6754 -167.988 -628.727 GPRESSURE: 42046500 -29.6966 315.251 28.944 166.594 -396.732 -172.16 -57.6417 -113.601 -735.983 PRESSAVG: 42046500 -16.8226 17.2093 38.4906 17.2093 -11.4772 46.539 38.4906 46.539 -4.65654 GPRESSAVG: 42046500 -17.2934 16.9008 36.6668 19.4914 -10.8666 47.0389 38.6722 45.3648 -5.468 TIMING: 42046500 CPU: 31154, 0.00928915/step Wall: 31154, 0.00928915/step, 20.5226 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42046500 1926.4419 10465.9368 6858.1357 101.9423 -81418.9584 480.2507 0.0000 0.0000 24493.8512 -37092.3998 311.2710 -61586.2510 -36923.2301 309.9164 -413.4978 -387.4707 349368.5819 -10.9854 -11.2093 PRESSURE: 42047000 427.465 -137.058 46.235 -137.058 204.908 36.8865 46.235 36.8865 0.601934 GPRESSURE: 42047000 539.195 -89.4685 -52.8277 24.2107 180.664 73.4809 -12.3095 176.774 -14.6196 PRESSAVG: 42047000 9.33307 74.9591 -29.783 74.9591 -10.1033 54.6697 -29.783 54.6697 34.9727 GPRESSAVG: 42047000 9.40334 77.4655 -27.3717 73.7318 -9.97321 55.8205 -32.0773 52.7799 36.7224 TIMING: 42047000 CPU: 31158.7, 0.00927452/step Wall: 31158.7, 0.00927452/step, 20.489 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42047000 1875.9397 10491.8485 6902.1552 95.1543 -81389.3056 458.9249 0.0000 0.0000 24555.6881 -37009.5949 312.0569 -61565.2831 -36827.9878 311.1637 210.9915 235.0797 348693.6862 11.4008 12.0509 LDB: ============= START OF LOAD BALANCING ============== 31163.9 LDB: ============== END OF LOAD BALANCING =============== 31163.9 LDB: =============== DONE WITH MIGRATION ================ 31163.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31164.3 LDB: Largest compute 1272 load 0.040640 is 12.3% of average load 0.329825 LDB: Average compute 0.011280 is 3.4% of average load 0.329825 LDB: TIME 31164.3 LOAD: AVG 0.329825 MAX 0.350725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31164.3 LOAD: AVG 0.329825 MAX 0.350725 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31164.3 LOAD: AVG 0.329825 MAX 0.347075 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31164.3 LDB: =============== DONE WITH MIGRATION ================ 31164.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42047500 -316.646 -53.3223 -47.6713 -53.3223 -295.888 0.207747 -47.6713 0.207747 -210.283 GPRESSURE: 42047500 -239.624 -33.9061 147.641 17.7578 -273.125 3.69616 -47.0835 6.29042 -218.798 PRESSAVG: 42047500 -25.115 18.0439 -8.16866 18.0439 11.201 -33.099 -8.16866 -33.099 -7.87399 GPRESSAVG: 42047500 -25.8312 19.0163 -7.24022 17.3255 12.5768 -33.8569 -7.9141 -34.7172 -10.2437 TIMING: 42047500 CPU: 31163.3, 0.00925982/step Wall: 31163.3, 0.00925982/step, 20.4552 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42047500 1896.4525 10499.8801 6889.4355 87.3793 -81437.7207 552.5049 0.0000 0.0000 24362.9980 -37149.0704 309.6081 -61512.0684 -36967.4139 311.5988 -274.2725 -243.8490 350048.2191 -7.2627 -7.8327 PRESSURE: 42048000 -147.24 -8.27939 57.9305 -8.27939 383.775 -165.929 57.9305 -165.929 122.781 GPRESSURE: 42048000 -194.839 -161.295 -74.5477 -43.7488 443.8 -160.521 25.4701 9.14416 179.976 PRESSAVG: 42048000 -28.6086 36.1411 34.089 36.1411 0.0971708 -38.4022 34.089 -38.4022 16.7031 GPRESSAVG: 42048000 -28.0794 36.521 32.399 36.3159 0.230708 -37.7572 35.4353 -37.7512 16.8362 TIMING: 42048000 CPU: 31167.9, 0.00922576/step Wall: 31167.9, 0.00922576/step, 20.3787 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42048000 1899.3578 10367.1534 6848.0268 88.8543 -81381.8901 720.1937 0.0000 0.0000 24523.6578 -36934.6463 311.6498 -61458.3041 -36751.7168 310.6596 119.7719 142.9788 349406.5300 -3.9361 -3.6708 PRESSURE: 42048500 -104.813 -110.44 159.149 -110.44 -162.083 293.64 159.149 293.64 115.402 GPRESSURE: 42048500 -162.98 -48.9896 274.186 -265.796 -202.08 254.462 288.424 145.808 234.055 PRESSAVG: 42048500 55.995 -7.307 -7.93693 -7.307 2.94787 8.00031 -7.93693 8.00031 -2.685 GPRESSAVG: 42048500 56.7373 -7.14696 -5.17771 -7.45885 2.83175 7.49789 -7.28118 6.69532 -3.04312 TIMING: 42048500 CPU: 31172.5, 0.00924602/step Wall: 31172.5, 0.00924602/step, 20.4221 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42048500 1936.6705 10526.0876 6815.7385 89.0658 -81215.8197 547.8365 0.0000 0.0000 24473.5676 -36826.8533 311.0133 -61300.4209 -36656.5744 310.2842 -50.4980 -43.6685 349789.9452 18.7526 18.8420 LDB: ============= START OF LOAD BALANCING ============== 31178.7 LDB: ============== END OF LOAD BALANCING =============== 31178.7 LDB: =============== DONE WITH MIGRATION ================ 31178.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31179.1 LDB: Largest compute 454 load 0.040176 is 12.2% of average load 0.329459 LDB: Average compute 0.011257 is 3.4% of average load 0.329459 LDB: TIME 31179.1 LOAD: AVG 0.329459 MAX 0.354315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31179.1 LOAD: AVG 0.329459 MAX 0.354315 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31179.1 LOAD: AVG 0.329459 MAX 0.347054 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31179.1 LDB: =============== DONE WITH MIGRATION ================ 31179.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42049000 -65.3793 323.057 90.5091 323.057 9.12161 -37.6943 90.5091 -37.6943 -4.92319 GPRESSURE: 42049000 -110.878 506.495 71.1853 294.303 -25.0597 -199.282 37.5616 -22.0594 130.047 PRESSAVG: 42049000 -13.3026 43.3407 17.2634 43.3407 -1.07533 8.49049 17.2634 8.49049 0.224025 GPRESSAVG: 42049000 -14.1307 44.9619 17.4915 42.6784 -1.96296 6.31198 16.9928 10.162 1.66328 TIMING: 42049000 CPU: 31177.2, 0.00926348/step Wall: 31177.2, 0.00926348/step, 20.4594 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42049000 1898.3122 10386.3452 6863.9641 105.4142 -81167.4229 516.3734 0.0000 0.0000 24600.2727 -36796.7413 312.6235 -61397.0139 -36615.8546 311.1866 -20.3936 -1.9635 350921.5505 -4.7180 -4.8101 PRESSURE: 42049500 891.206 45.1769 292.597 45.1769 -249.509 195.99 292.597 195.99 19.6773 GPRESSURE: 42049500 881.356 119.158 269.561 -148.677 -258.306 -22.8125 -1.49634 175.347 83.3244 PRESSAVG: 42049500 37.0281 35.7813 -42.7767 35.7813 8.25095 24.97 -42.7767 24.97 -18.5581 GPRESSAVG: 42049500 37.7137 34.2335 -40.3657 35.4382 7.80024 24.8151 -42.0769 26.0227 -18.2068 TIMING: 42049500 CPU: 31181.8, 0.00926061/step Wall: 31181.8, 0.00926061/step, 20.4518 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42049500 1899.5573 10483.4575 6910.0017 87.8513 -81119.1437 474.5726 0.0000 0.0000 24455.4676 -36808.2356 310.7833 -61263.7033 -36629.8123 311.6359 220.4582 235.4581 350254.0530 8.9070 9.1024 WRITING COORDINATES TO DCD FILE AT STEP 42050000 WRITING COORDINATES TO RESTART FILE AT STEP 42050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42050000 -289.751 -104.996 -146.906 -104.996 318.037 275.04 -146.906 275.04 -321.787 GPRESSURE: 42050000 -270.199 -129.384 -23.7926 -276.055 346.237 64.3404 -186.521 18.9391 -300.395 PRESSAVG: 42050000 -16.5815 1.58329 13.1795 1.58329 22.1418 -30.4142 13.1795 -30.4142 -5.38165 GPRESSAVG: 42050000 -15.8909 0.642816 13.8455 4.9592 21.4725 -30.1292 14.0749 -30.7703 -4.84109 TIMING: 42050000 CPU: 31186.5, 0.00932468/step Wall: 31186.5, 0.00932468/step, 20.592 hours remaining, 3889.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42050000 1864.4787 10431.1626 6865.4566 95.4203 -81404.8880 675.5664 0.0000 0.0000 24369.9793 -37102.8241 309.6969 -61472.8035 -36923.8599 310.0096 -97.8338 -74.7856 351137.8968 0.0595 0.2468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42050000 PRESSURE: 42050500 -285.338 335.684 -66.4346 335.684 -74.6105 -21.4352 -66.4346 -21.4352 57.4178 GPRESSURE: 42050500 -209.508 297.054 -14.1105 365.907 -103.675 -37.406 -23.9474 251.583 66.5423 PRESSAVG: 42050500 -29.9573 -18.1973 43.6963 -18.1973 59.0254 -14.4038 43.6963 -14.4038 -10.0673 GPRESSAVG: 42050500 -28.4211 -17.794 42.5665 -17.3067 59.8602 -12.139 43.4391 -13.3664 -8.99763 TIMING: 42050500 CPU: 31191.1, 0.00925645/step Wall: 31191.1, 0.00925645/step, 20.44 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42050500 1945.0679 10385.7732 6892.0753 91.4308 -81508.5488 495.0245 0.0000 0.0000 24492.3150 -37206.8621 311.2515 -61699.1771 -37029.6653 310.2624 -100.8436 -82.2134 349133.6649 6.3336 7.4805 LDB: ============= START OF LOAD BALANCING ============== 31193.6 LDB: ============== END OF LOAD BALANCING =============== 31193.6 LDB: =============== DONE WITH MIGRATION ================ 31193.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31193.9 LDB: Largest compute 1338 load 0.043018 is 13.1% of average load 0.328605 LDB: Average compute 0.011266 is 3.4% of average load 0.328605 LDB: TIME 31193.9 LOAD: AVG 0.328605 MAX 0.356125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31193.9 LOAD: AVG 0.328605 MAX 0.356125 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31193.9 LOAD: AVG 0.328605 MAX 0.345543 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31193.9 LDB: =============== DONE WITH MIGRATION ================ 31193.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42051000 -178.155 436.627 223.503 436.627 87.2492 248.411 223.503 248.411 743.088 GPRESSURE: 42051000 -255.332 223.473 263.425 284.731 227.947 -18.0313 162.548 193.664 728.648 PRESSAVG: 42051000 -32.3461 77.7752 -9.5283 77.7752 36.3588 -70.0863 -9.5283 -70.0863 -13.0601 GPRESSAVG: 42051000 -35.0242 77.7221 -8.68018 76.8469 34.8613 -69.7884 -10.1698 -72.5348 -13.6139 TIMING: 42051000 CPU: 31195.8, 0.00932602/step Wall: 31195.8, 0.00932602/step, 20.5924 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42051000 1881.9854 10496.7937 6880.2494 78.3735 -81441.7232 681.0558 0.0000 0.0000 24321.4305 -37101.8350 309.0799 -61423.2655 -36919.0962 310.3018 217.3939 233.7545 350669.3595 -3.0158 -4.5923 PRESSURE: 42051500 127.672 212.158 337.521 212.158 3.56283 40.667 337.521 40.667 7.64991 GPRESSURE: 42051500 116.103 189.78 363.965 36.0776 -25.1598 22.9392 317.066 180.418 123.602 PRESSAVG: 42051500 -30.3546 17.726 77.6677 17.726 65.378 -50.3054 77.6677 -50.3054 -8.08608 GPRESSAVG: 42051500 -28.4514 17.6367 76.8205 19.1363 66.4429 -50.7499 80.2486 -49.2159 -7.08239 TIMING: 42051500 CPU: 31200.4, 0.00928407/step Wall: 31200.4, 0.00928407/step, 20.4985 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42051500 1935.5404 10505.7568 6909.2900 90.1612 -81483.5496 450.1355 0.0000 0.0000 24477.1395 -37115.5262 311.0587 -61592.6657 -36928.6017 310.9888 46.2951 71.5150 349035.0820 8.9791 10.3030 PRESSURE: 42052000 104.777 105.252 -22.7331 105.252 -332.629 -303.111 -22.7331 -303.111 184.619 GPRESSURE: 42052000 206.325 278.985 -66.5241 109.991 -190.094 -377.341 -24.7012 -316.161 27.4277 PRESSAVG: 42052000 -5.83298 47.827 52.5432 47.827 -20.6226 3.84631 52.5432 3.84631 -3.80881 GPRESSAVG: 42052000 -7.14946 47.6521 52.2207 47.529 -21.215 3.72366 52.5305 2.17646 -3.82212 TIMING: 42052000 CPU: 31205, 0.00926384/step Wall: 31205, 0.00926384/step, 20.4525 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42052000 1916.9311 10499.3530 6900.1807 96.3850 -81272.3553 474.0671 0.0000 0.0000 24284.7652 -37100.6732 308.6140 -61385.4385 -36930.2183 310.1641 -14.4112 14.5528 349332.9788 -10.0881 -10.7288 LDB: ============= START OF LOAD BALANCING ============== 31208.4 LDB: ============== END OF LOAD BALANCING =============== 31208.4 LDB: =============== DONE WITH MIGRATION ================ 31208.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31208.8 LDB: Largest compute 454 load 0.042538 is 12.9% of average load 0.329583 LDB: Average compute 0.011278 is 3.4% of average load 0.329583 LDB: TIME 31208.8 LOAD: AVG 0.329583 MAX 0.355706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31208.8 LOAD: AVG 0.329583 MAX 0.355706 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31208.8 LOAD: AVG 0.329583 MAX 0.347356 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31208.8 LDB: =============== DONE WITH MIGRATION ================ 31208.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42052500 -144.153 162.849 -56.4449 162.849 -224.128 -212.894 -56.4449 -212.894 -548.649 GPRESSURE: 42052500 -117.348 133.371 -66.3519 51.9729 -166.564 -46.2622 -60.5491 -209.66 -495.823 PRESSAVG: 42052500 -3.02002 22.662 13.0374 22.662 7.88726 -53.5822 13.0374 -53.5822 -31.8784 GPRESSAVG: 42052500 -3.04249 21.8772 13.2702 22.3461 7.73533 -51.4769 12.4632 -53.6276 -31.9386 TIMING: 42052500 CPU: 31209.7, 0.00931285/step Wall: 31209.7, 0.00931285/step, 20.5594 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42052500 1910.9426 10311.4120 6849.5404 94.3024 -81369.4514 283.1023 0.0000 0.0000 24470.4532 -37449.6984 310.9737 -61920.1517 -37262.2779 309.6379 -305.6435 -259.9116 349684.3459 -9.0037 -9.0819 PRESSURE: 42053000 -67.9915 -45.1554 319.511 -45.1554 247.916 -141.71 319.511 -141.71 286.676 GPRESSURE: 42053000 -60.3388 -80.2406 136.818 -110.614 208.809 -196.517 249.855 -205.209 419.873 PRESSAVG: 42053000 -13.0294 87.5118 25.7382 87.5118 40.1733 -8.14693 25.7382 -8.14693 -5.71725 GPRESSAVG: 42053000 -11.9442 89.0062 24.315 85.4462 38.6007 -8.7693 26.9844 -6.565 -6.57448 TIMING: 42053000 CPU: 31214.3, 0.00927415/step Wall: 31214.3, 0.00927415/step, 20.4727 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42053000 1927.1591 10406.7248 6843.7305 84.1253 -81576.6537 690.2757 0.0000 0.0000 24522.7084 -37101.9300 311.6378 -61624.6384 -36926.7540 308.2600 155.5338 189.4478 348191.6127 7.1422 6.6940 PRESSURE: 42053500 386.367 25.6091 48.2652 25.6091 -195.005 215.62 48.2652 215.62 -697.985 GPRESSURE: 42053500 176.872 286.468 147.162 20.21 -77.6949 306.365 35.1279 74.284 -592.736 PRESSAVG: 42053500 30.0156 36.0678 36.1489 36.0678 -0.639695 -2.26793 36.1489 -2.26793 4.38598 GPRESSAVG: 42053500 28.1877 36.6844 36.9003 36.9703 -0.767699 -1.32728 36.2011 -3.457 6.18213 TIMING: 42053500 CPU: 31219, 0.0092947/step Wall: 31219, 0.0092947/step, 20.5168 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42053500 1949.0741 10362.6813 6872.4413 87.2864 -81526.6955 652.1774 0.0000 0.0000 24482.4028 -37120.6321 311.1256 -61603.0350 -36939.8044 310.2391 -168.8742 -164.5194 349406.0035 11.2540 11.2007 LDB: ============= START OF LOAD BALANCING ============== 31223.3 LDB: ============== END OF LOAD BALANCING =============== 31223.3 LDB: =============== DONE WITH MIGRATION ================ 31223.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31223.7 LDB: Largest compute 1272 load 0.040040 is 12.2% of average load 0.328724 LDB: Average compute 0.011266 is 3.4% of average load 0.328724 LDB: TIME 31223.7 LOAD: AVG 0.328724 MAX 0.352003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3889.39 MB LDB: TIME 31223.7 LOAD: AVG 0.328724 MAX 0.352003 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: TIME 31223.7 LOAD: AVG 0.328724 MAX 0.346416 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3889.39 MB LDB: ============== END OF LOAD BALANCING =============== 31223.7 LDB: =============== DONE WITH MIGRATION ================ 31223.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42054000 -1118.16 -87.6738 -34.6766 -87.6738 -338.859 92.3188 -34.6766 92.3188 -54.6643 GPRESSURE: 42054000 -1020.57 -143.387 0.440767 -61.2091 -346.187 88.8009 -18.1024 65.4915 -25.0706 PRESSAVG: 42054000 -26.5052 36.8903 10.6329 36.8903 34.3552 -64.5254 10.6329 -64.5254 0.445916 GPRESSAVG: 42054000 -27.3239 36.4827 9.67488 36.5199 32.0349 -64.5184 9.55633 -63.0455 -1.67977 TIMING: 42054000 CPU: 31223.6, 0.00935229/step Wall: 31223.6, 0.00935229/step, 20.6426 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42054000 1981.4601 10520.8123 6919.7191 86.1495 -81364.4698 480.3729 0.0000 0.0000 24248.6071 -37127.3488 308.1545 -61375.9559 -36956.0402 310.4704 -503.8938 -463.9418 349618.7620 2.7653 1.0104 PRESSURE: 42054500 102.528 197.592 297.758 197.592 -58.2113 -59.3639 297.758 -59.3639 188.449 GPRESSURE: 42054500 96.3108 168.919 372.356 126.966 -14.1755 -57.2423 283.912 60.4664 220.829 PRESSAVG: 42054500 77.3546 63.4136 -30.3403 63.4136 -52.5702 -23.594 -30.3403 -23.594 -8.2829 GPRESSAVG: 42054500 74.875 63.4287 -31.0601 63.8856 -53.5761 -24.7731 -33.2584 -25.5653 -8.58737 TIMING: 42054500 CPU: 31228.3, 0.00930813/step Wall: 31228.3, 0.00930813/step, 20.5438 hours remaining, 3889.394531 MB of memory in use. ENERGY: 42054500 1951.8904 10382.9229 6915.0986 87.8987 -81277.4975 690.0835 0.0000 0.0000 24406.7559 -36842.8475 310.1642 -61249.6034 -36670.8606 310.9637 77.5887 100.9882 351373.4859 5.5005 4.2372 WRITING COORDINATES TO DCD FILE AT STEP 42055000 WRITING COORDINATES TO RESTART FILE AT STEP 42055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42055000 -207.597 48.846 70.6697 48.846 -146.407 -78.1669 70.6697 -78.1669 138.407 GPRESSURE: 42055000 -200.837 -45.8249 4.13774 -38.0477 -128.434 -3.53896 25.3288 163.203 164.475 PRESSAVG: 42055000 41.9346 17.4544 24.5553 17.4544 -5.83999 20.574 24.5553 20.574 9.31469 GPRESSAVG: 42055000 42.9631 15.718 22.4452 18.0615 -6.31799 20.7575 24.8992 20.3253 8.88509 TIMING: 42055000 CPU: 31232.9, 0.0092744/step Wall: 31232.9, 0.0092744/step, 20.4681 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42055000 1928.4605 10533.8492 6810.0988 85.8652 -81252.0787 470.5324 0.0000 0.0000 24374.3103 -37048.9625 309.7519 -61423.2728 -36880.6107 310.6204 -71.8655 -54.9319 349818.7713 15.1364 15.1767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42055000 LDB: ============= START OF LOAD BALANCING ============== 31238.2 LDB: ============== END OF LOAD BALANCING =============== 31238.2 LDB: =============== DONE WITH MIGRATION ================ 31238.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31238.6 LDB: Largest compute 1338 load 0.042279 is 12.9% of average load 0.328660 LDB: Average compute 0.011245 is 3.4% of average load 0.328660 LDB: TIME 31238.6 LOAD: AVG 0.32866 MAX 0.352704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31238.6 LOAD: AVG 0.32866 MAX 0.352704 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31238.6 LOAD: AVG 0.32866 MAX 0.346426 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31238.6 LDB: =============== DONE WITH MIGRATION ================ 31238.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42055500 -366.667 -23.3611 202.347 -23.3611 445.028 216.872 202.347 216.872 -394.946 GPRESSURE: 42055500 -187.758 -91.9624 385.949 -113.519 435.461 268.671 147.511 127.382 -471.313 PRESSAVG: 42055500 3.45379 -10.4399 38.4061 -10.4399 -17.1487 36.5357 38.4061 36.5357 -10.1205 GPRESSAVG: 42055500 3.17234 -10.0319 38.3263 -10.9133 -16.0308 36.7976 39.6315 36.6327 -10.6868 TIMING: 42055500 CPU: 31237.6, 0.0092814/step Wall: 31237.6, 0.0092814/step, 20.4822 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42055500 1896.7206 10338.1119 6842.9170 86.6992 -81484.6524 565.0762 0.0000 0.0000 24547.1483 -37207.9792 311.9484 -61755.1275 -37033.3724 309.2363 -105.5284 -74.5366 350230.7480 -7.9385 -7.8484 PRESSURE: 42056000 -279.078 317.154 163.656 317.154 -384.206 -102.537 163.656 -102.537 -398.963 GPRESSURE: 42056000 -177.557 318.134 99.8685 374.196 -327.252 -149.475 172.673 -287.657 -487.949 PRESSAVG: 42056000 -13.2269 46.4024 5.16445 46.4024 -2.45665 -5.00335 5.16445 -5.00335 16.7283 GPRESSAVG: 42056000 -12.5076 46.2693 3.06774 45.2532 -3.29472 -5.03942 3.8667 -4.66738 15.8589 TIMING: 42056000 CPU: 31242.2, 0.00927753/step Wall: 31242.2, 0.00927753/step, 20.4724 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42056000 1860.6530 10367.6055 6906.4732 83.0872 -81395.9631 531.3885 0.0000 0.0000 24446.7041 -37200.0517 310.6719 -61646.7558 -37019.5603 310.1395 -354.0822 -330.9197 350174.5658 0.3482 0.0189 PRESSURE: 42056500 413.028 -46.0776 189.77 -46.0776 296.445 -80.9996 189.77 -80.9996 -78.4689 GPRESSURE: 42056500 466.23 70.83 166.474 -26.9173 209.079 5.28858 66.4017 64.1287 0.24186 PRESSAVG: 42056500 14.9998 39.6426 -22.5427 39.6426 -39.8144 33.9255 -22.5427 33.9255 -4.05083 GPRESSAVG: 42056500 15.8738 38.82 -20.7943 40.1152 -42.3546 33.2909 -23.8617 33.9968 -4.09986 TIMING: 42056500 CPU: 31246.9, 0.00930519/step Wall: 31246.9, 0.00930519/step, 20.5322 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42056500 1921.0413 10547.4588 6847.6657 85.0701 -81267.5299 566.1458 0.0000 0.0000 24405.7090 -36894.4393 310.1509 -61300.1483 -36727.8515 310.9317 210.3348 225.1835 349188.2809 -9.6218 -10.1935 LDB: ============= START OF LOAD BALANCING ============== 31253 LDB: ============== END OF LOAD BALANCING =============== 31253 LDB: =============== DONE WITH MIGRATION ================ 31253 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31253.4 LDB: Largest compute 3083 load 0.041430 is 12.6% of average load 0.329364 LDB: Average compute 0.011250 is 3.4% of average load 0.329364 LDB: TIME 31253.4 LOAD: AVG 0.329364 MAX 0.356574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31253.4 LOAD: AVG 0.329364 MAX 0.356574 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31253.4 LOAD: AVG 0.329364 MAX 0.34719 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31253.4 LDB: =============== DONE WITH MIGRATION ================ 31253.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42057000 -122.103 -71.222 -212.362 -71.222 -94.0487 -142.869 -212.362 -142.869 20.0744 GPRESSURE: 42057000 -101.108 -239.159 -261.155 17.0681 -155.081 -10.3318 -222.007 -210.717 154.627 PRESSAVG: 42057000 31.073 44.2883 -19.351 44.2883 -62.9425 -53.475 -19.351 -53.475 13.5908 GPRESSAVG: 42057000 31.0298 44.1264 -20.2123 44.9501 -60.2993 -55.8977 -18.4398 -53.2651 13.9513 TIMING: 42057000 CPU: 31251.5, 0.00929284/step Wall: 31251.5, 0.00929284/step, 20.5036 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42057000 1892.9844 10399.1830 6835.6834 87.4270 -81352.6335 646.8001 0.0000 0.0000 24525.6062 -36964.9495 311.6746 -61490.5557 -36788.4607 311.2191 -65.3589 -33.8539 350626.5388 -6.0929 -5.1061 PRESSURE: 42057500 335.43 175.862 -298.387 175.862 -224.241 -170.358 -298.387 -170.358 229.584 GPRESSURE: 42057500 464.539 237.738 -294.081 37.7681 -345.744 -97.4533 -183.629 -38.4357 288.248 PRESSAVG: 42057500 39.6849 24.8275 -7.86977 24.8275 -3.7793 -19.2066 -7.86977 -19.2066 8.12484 GPRESSAVG: 42057500 40.9039 26.9238 -7.87601 24.6499 -3.93569 -19.0438 -7.03363 -19.1031 7.70463 TIMING: 42057500 CPU: 31256.2, 0.00927299/step Wall: 31256.2, 0.00927299/step, 20.4585 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42057500 1919.8452 10472.1970 6922.2568 89.0585 -81585.3467 594.5615 0.0000 0.0000 24435.3716 -37152.0561 310.5279 -61587.4276 -36980.3261 310.4049 113.5909 135.6808 350356.7189 14.6768 14.8910 PRESSURE: 42058000 384.601 172.555 -397.355 172.555 -10.1858 142.676 -397.355 142.676 -120.17 GPRESSURE: 42058000 438.249 275.607 -436.423 339.56 -55.1149 378.254 -326.762 -170.607 -48.4292 PRESSAVG: 42058000 27.0195 61.9106 27.9605 61.9106 -50.0728 15.6239 27.9605 15.6239 16.1698 GPRESSAVG: 42058000 25.7944 61.7968 29.0112 61.5634 -49.2398 16.8327 26.2653 14.5743 17.7443 TIMING: 42058000 CPU: 31260.8, 0.00929056/step Wall: 31260.8, 0.00929056/step, 20.496 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42058000 1921.5536 10519.6262 6834.8953 93.7600 -81596.6281 841.2650 0.0000 0.0000 24469.8613 -36915.6667 310.9662 -61385.5280 -36741.6856 310.8153 84.7487 111.5684 350477.9174 -2.2945 -1.9003 PRESSURE: 42058500 -221.478 -543.489 270.392 -543.489 -257.502 -79.3067 270.392 -79.3067 97.5364 GPRESSURE: 42058500 -184.976 -380.894 274.851 -522.265 -263.928 -93.2539 15.0613 -92.0215 97.2343 PRESSAVG: 42058500 47.4001 -0.355015 76.8879 -0.355016 -12.884 -37.2858 76.8879 -37.2858 -1.31602 GPRESSAVG: 42058500 45.9058 -0.979899 76.4663 0.309722 -11.9213 -37.3713 78.1193 -38.5327 -1.83318 TIMING: 42058500 CPU: 31265.4, 0.00925168/step Wall: 31265.4, 0.00925168/step, 20.4089 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42058500 1924.1445 10550.8319 6843.6272 86.2749 -81350.9105 660.0605 0.0000 0.0000 24367.3594 -36918.6121 309.6636 -61285.9715 -36743.5015 311.9643 -127.1479 -117.2230 352210.8321 11.0667 10.7171 LDB: ============= START OF LOAD BALANCING ============== 31267.9 LDB: ============== END OF LOAD BALANCING =============== 31267.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31267.9 LDB: ============= START OF LOAD BALANCING ============== 31268.3 LDB: Largest compute 1184 load 0.040299 is 12.3% of average load 0.327554 LDB: Average compute 0.011226 is 3.4% of average load 0.327554 LDB: TIME 31268.3 LOAD: AVG 0.327554 MAX 0.346855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31268.3 LOAD: AVG 0.327554 MAX 0.346855 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31268.3 LOAD: AVG 0.327554 MAX 0.345204 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31268.3 LDB: =============== DONE WITH MIGRATION ================ 31268.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42059000 -48.2765 181.865 16.7375 181.865 -170.294 58.0864 16.7375 58.0864 -181.293 GPRESSURE: 42059000 -65.8084 485.953 -78.6075 204.586 -122.737 67.9602 120.663 172.952 -161.675 PRESSAVG: 42059000 16.216 15.8761 39.0104 15.8761 -28.8688 55.2692 39.0104 55.2692 -4.71901 GPRESSAVG: 42059000 16.1748 16.4314 39.4359 16.2956 -27.0255 54.865 40.4094 56.3298 -4.63552 TIMING: 42059000 CPU: 31270.1, 0.00932684/step Wall: 31270.1, 0.00932684/step, 20.5734 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42059000 1909.5458 10486.1243 6868.6717 88.4591 -81083.4032 427.2153 0.0000 0.0000 24612.8933 -36690.4935 312.7839 -61303.3869 -36511.9694 311.3804 -133.2878 -116.7402 352117.9729 -5.7906 -5.1621 PRESSURE: 42059500 -97.4242 186.737 188.359 186.737 -142.061 -266.766 188.359 -266.766 -360.331 GPRESSURE: 42059500 -17.979 62.9411 193.395 202.732 -100.961 -291.569 185.075 -152.972 -395.653 PRESSAVG: 42059500 68.1555 -12.6007 18.0889 -12.6007 -114.861 21.6795 18.0889 21.6795 -28.9913 GPRESSAVG: 42059500 69.5563 -11.1317 16.9223 -11.2508 -115.693 22.9557 19.8053 20.2631 -31.3653 TIMING: 42059500 CPU: 31274.7, 0.00931664/step Wall: 31274.7, 0.00931664/step, 20.5497 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42059500 1882.8392 10432.6967 6911.2876 85.2156 -81548.7138 637.4251 0.0000 0.0000 24547.1891 -37052.0606 311.9489 -61599.2497 -36883.9163 312.0430 -199.9387 -171.5311 351151.3593 -25.2322 -25.8338 WRITING COORDINATES TO DCD FILE AT STEP 42060000 WRITING COORDINATES TO RESTART FILE AT STEP 42060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42060000 -569.422 277.296 -203.952 277.296 -543.282 232.406 -203.952 232.406 -526.751 GPRESSURE: 42060000 -400.923 267.208 -216.765 303.382 -668.834 112.159 -149.569 258.445 -550.703 PRESSAVG: 42060000 46.3995 22.2795 -29.4106 22.2795 -24.6201 2.53916 -29.4106 2.53916 26.0821 GPRESSAVG: 42060000 44.142 23.2655 -28.6216 23.0843 -24.3864 2.37412 -30.6236 3.78159 26.0599 TIMING: 42060000 CPU: 31279.4, 0.00934588/step Wall: 31279.4, 0.00934588/step, 20.6129 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42060000 1926.7771 10464.0219 6840.2518 85.4809 -81743.3721 784.4231 0.0000 0.0000 24451.9142 -37190.5031 310.7381 -61642.4173 -37007.5688 311.0631 -546.4852 -540.1531 351622.5147 15.9538 15.2718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42060000 LDB: ============= START OF LOAD BALANCING ============== 31282.8 LDB: ============== END OF LOAD BALANCING =============== 31282.8 LDB: =============== DONE WITH MIGRATION ================ 31282.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31283.2 LDB: Largest compute 3084 load 0.042367 is 12.9% of average load 0.329117 LDB: Average compute 0.011250 is 3.4% of average load 0.329117 LDB: TIME 31283.2 LOAD: AVG 0.329117 MAX 0.356014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31283.2 LOAD: AVG 0.329117 MAX 0.356014 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31283.2 LOAD: AVG 0.329117 MAX 0.346693 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31283.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31283.2 PRESSURE: 42060500 14.0458 -231.73 -122.537 -231.73 0.927414 -293.687 -122.537 -293.687 -159.009 GPRESSURE: 42060500 145.163 -218.752 -96.595 -10.5106 38.4064 -298.617 -196.339 -302.003 -170.351 PRESSAVG: 42060500 36.4441 52.2265 -19.2818 52.2265 -52.5041 -3.33492 -19.2818 -3.33492 0.387328 GPRESSAVG: 42060500 36.9549 52.4008 -20.3963 51.7926 -52.1014 -3.43287 -18.8909 -3.04648 0.343441 TIMING: 42060500 CPU: 31284.1, 0.00928821/step Wall: 31284.1, 0.00928821/step, 20.4844 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42060500 1917.0719 10361.2794 6838.8044 104.6726 -81900.7080 810.5567 0.0000 0.0000 24689.6763 -37178.6467 313.7596 -61868.3230 -36999.7821 309.6468 -48.0119 4.4062 350323.7413 -5.2242 -4.9343 PRESSURE: 42061000 -61.9797 -246.075 209.982 -246.075 -14.881 -91.0194 209.982 -91.0194 629.8 GPRESSURE: 42061000 -58.4825 -168.756 306.374 -86.9486 -60.9509 117.651 230.729 35.7305 673.396 PRESSAVG: 42061000 22.8845 54.5755 -12.0173 54.5755 -6.79065 -12.8295 -12.0173 -12.8295 7.11929 GPRESSAVG: 42061000 22.5572 54.0277 -10.4467 55.6721 -8.47651 -11.8572 -10.1423 -12.8118 7.441 TIMING: 42061000 CPU: 31288.7, 0.00923707/step Wall: 31288.7, 0.00923707/step, 20.3703 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42061000 1897.9022 10488.1443 6855.3448 85.1732 -81313.1643 523.1752 0.0000 0.0000 24470.6736 -36992.7509 310.9765 -61463.4245 -36819.1885 310.4140 184.3130 184.6541 350534.4348 7.7377 7.1739 PRESSURE: 42061500 584.613 187.545 174.821 187.545 -733.87 263.568 174.821 263.568 471.057 GPRESSURE: 42061500 545.051 268.763 -36.6196 126.979 -502.889 113.469 156.443 206.416 377.049 PRESSAVG: 42061500 63.6176 56.4768 29.8248 56.4768 -3.65355 18.5917 29.8248 18.5917 17.1476 GPRESSAVG: 42061500 65.3745 57.7132 29.1788 57.391 -2.27174 18.7266 28.4957 17.7598 16.2413 TIMING: 42061500 CPU: 31293.3, 0.00930182/step Wall: 31293.3, 0.00930182/step, 20.5118 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42061500 1909.3507 10547.2601 6903.7077 98.2040 -81350.9885 515.5580 0.0000 0.0000 24395.1926 -36981.7155 310.0173 -61376.9081 -36807.6602 311.6439 107.2666 139.7373 350151.5707 25.7039 26.4480 LDB: ============= START OF LOAD BALANCING ============== 31297.7 LDB: ============== END OF LOAD BALANCING =============== 31297.7 LDB: =============== DONE WITH MIGRATION ================ 31297.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31298 LDB: Largest compute 3083 load 0.044044 is 13.4% of average load 0.328023 LDB: Average compute 0.011222 is 3.4% of average load 0.328023 LDB: TIME 31298 LOAD: AVG 0.328023 MAX 0.350989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31298 LOAD: AVG 0.328023 MAX 0.350989 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31298 LOAD: AVG 0.328023 MAX 0.345662 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31298 LDB: =============== DONE WITH MIGRATION ================ 31298 Info: useSync: 1 useProxySync: 0 PRESSURE: 42062000 259.545 -111.671 362.285 -111.671 101.483 -224.596 362.285 -224.596 331.309 GPRESSURE: 42062000 402.948 -151.313 410.699 -35.8084 77.9314 -216.512 150.041 -18.9112 313.206 PRESSAVG: 42062000 -9.11714 -4.53385 27.6249 -4.53385 45.3423 -46.7899 27.6249 -46.7899 -12.8702 GPRESSAVG: 42062000 -9.29452 -5.74396 27.9035 -5.76463 42.9109 -46.6123 27.3864 -47.8877 -12.5956 TIMING: 42062000 CPU: 31298, 0.00929405/step Wall: 31298, 0.00929405/step, 20.4934 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42062000 1920.4115 10331.1205 6825.4656 86.7012 -81452.2422 715.6887 0.0000 0.0000 24573.4613 -36999.3935 312.2827 -61572.8547 -36827.2624 310.6672 230.7791 264.6954 350648.2762 7.7850 7.0070 PRESSURE: 42062500 -264.716 -285.086 73.9974 -285.086 -124.598 19.7382 73.9974 19.7382 106.122 GPRESSURE: 42062500 -114.316 -161.761 76.297 -277.586 -136.179 -7.77753 68.1168 21.9634 34.5961 PRESSAVG: 42062500 37.0542 -36.0361 -11.4964 -36.0361 -78.7082 8.15087 -11.4964 8.15087 -22.7655 GPRESSAVG: 42062500 37.2059 -34.3426 -13.3331 -36.8771 -78.3731 7.72772 -11.3184 8.34827 -23.5068 TIMING: 42062500 CPU: 31302.6, 0.00920784/step Wall: 31302.6, 0.00920784/step, 20.302 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42062500 1872.4005 10519.0019 6884.0116 96.5286 -81461.9052 679.5383 0.0000 0.0000 24487.7011 -36922.7232 311.1929 -61410.4243 -36737.6628 310.7625 -94.3974 -71.9661 350003.4664 -21.4732 -21.5580 PRESSURE: 42063000 -100.724 -217.378 -248.462 -217.378 -321.551 73.1197 -248.462 73.1197 116.737 GPRESSURE: 42063000 -49.9419 -141.461 -99.3986 -289.953 -292.391 84.645 -209.018 123.399 94.7551 PRESSAVG: 42063000 37.8712 5.13007 -13.1287 5.13007 -37.5994 -14.689 -13.1287 -14.689 -5.271 GPRESSAVG: 42063000 38.2275 5.32941 -12.3362 5.75473 -36.6079 -15.4104 -11.213 -11.3128 -4.9812 TIMING: 42063000 CPU: 31307.2, 0.00926954/step Wall: 31307.2, 0.00926954/step, 20.4368 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42063000 1856.4992 10464.2019 6927.3722 93.7385 -81543.9297 671.7244 0.0000 0.0000 24399.0998 -37131.2936 310.0669 -61530.3934 -36958.0042 311.0457 -101.8458 -82.5259 350681.6445 -1.6664 -1.1205 LDB: ============= START OF LOAD BALANCING ============== 31312.5 LDB: ============== END OF LOAD BALANCING =============== 31312.5 LDB: =============== DONE WITH MIGRATION ================ 31312.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31312.8 LDB: Largest compute 282 load 0.042199 is 12.8% of average load 0.328412 LDB: Average compute 0.011233 is 3.4% of average load 0.328412 LDB: TIME 31312.8 LOAD: AVG 0.328412 MAX 0.36142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31312.8 LOAD: AVG 0.328412 MAX 0.36142 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31312.8 LOAD: AVG 0.328412 MAX 0.345635 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31312.8 LDB: =============== DONE WITH MIGRATION ================ 31312.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42063500 168.718 -348.875 105.482 -348.875 435.996 -54.8675 105.482 -54.8675 163.02 GPRESSURE: 42063500 178.097 -197.234 227.634 -367.814 405.204 -204.746 -10.0446 -103.793 152.323 PRESSAVG: 42063500 37.9169 -9.79203 31.5832 -9.79203 -31.274 -42.3491 31.5832 -42.3491 8.4361 GPRESSAVG: 42063500 37.7329 -11.9517 30.8481 -10.0556 -30.5611 -42.1337 31.343 -42.3327 6.44092 TIMING: 42063500 CPU: 31311.9, 0.00929179/step Wall: 31311.9, 0.00929179/step, 20.4845 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42063500 1894.0164 10435.0159 6885.8698 84.6957 -81250.0833 627.1635 0.0000 0.0000 24136.5738 -37186.7482 306.7307 -61323.3220 -37014.8400 309.7235 255.9111 245.2077 350881.4539 5.0263 4.5376 PRESSURE: 42064000 426.636 141.288 43.6694 141.288 536.653 -336.53 43.6694 -336.53 142.937 GPRESSURE: 42064000 360.032 227.472 100.917 172.455 482.441 -403.591 178.367 -506.168 333.918 PRESSAVG: 42064000 -38.7209 40.213 1.91063 40.213 -6.02047 12.6333 1.91063 12.6333 29.9339 GPRESSAVG: 42064000 -37.4167 43.0537 0.950916 41.2045 -5.19707 12.4279 1.09292 11.2419 29.2718 TIMING: 42064000 CPU: 31316.5, 0.00928107/step Wall: 31316.5, 0.00928107/step, 20.4596 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42064000 1826.4686 10462.6511 6910.3788 78.4588 -81560.6500 700.2977 0.0000 0.0000 24412.0944 -37170.3007 310.2321 -61582.3951 -36995.0525 309.7052 368.7420 392.1302 350405.1144 -4.9358 -4.4473 PRESSURE: 42064500 -133.607 -211.934 -113.846 -211.934 -141.015 -230.851 -113.846 -230.851 -770.979 GPRESSURE: 42064500 -122.674 -25.5252 -59.6229 -133.566 -99.7377 -110.049 -119.457 -270.747 -675.185 PRESSAVG: 42064500 19.6414 2.05696 -0.0184265 2.05696 -47.031 40.5117 -0.0184265 40.5117 -6.76473 GPRESSAVG: 42064500 21.52 1.0671 1.4471 0.83486 -48.4789 39.6329 -2.21569 42.2955 -7.29886 TIMING: 42064500 CPU: 31321.1, 0.00923931/step Wall: 31321.1, 0.00923931/step, 20.3663 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42064500 1908.8627 10464.9578 6872.6524 101.4653 -81621.5063 658.5060 0.0000 0.0000 24195.9213 -37419.1408 307.4849 -61615.0621 -37240.4229 310.3208 -348.5339 -299.1988 351683.9803 -11.3848 -11.4193 LDB: ============= START OF LOAD BALANCING ============== 31327.3 LDB: ============== END OF LOAD BALANCING =============== 31327.3 LDB: =============== DONE WITH MIGRATION ================ 31327.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31327.7 LDB: Largest compute 590 load 0.040709 is 12.4% of average load 0.329422 LDB: Average compute 0.011286 is 3.4% of average load 0.329422 LDB: TIME 31327.7 LOAD: AVG 0.329422 MAX 0.360519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31327.7 LOAD: AVG 0.329422 MAX 0.360519 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31327.7 LOAD: AVG 0.329422 MAX 0.346491 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31327.7 LDB: =============== DONE WITH MIGRATION ================ 31327.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42065000 WRITING COORDINATES TO RESTART FILE AT STEP 42065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42065000 -185.046 109.403 -8.15458 109.403 -594.016 -101.687 -8.15458 -101.687 -276.592 GPRESSURE: 42065000 -162.621 12.6348 26.189 227.8 -507.811 -94.2452 -38.3664 13.2788 -326.312 PRESSAVG: 42065000 19.623 -27.5436 -22.0236 -27.5436 9.63847 32.7824 -22.0236 32.7824 -14.0921 GPRESSAVG: 42065000 16.8351 -27.2794 -22.851 -25.7855 10.9488 32.3698 -21.8301 33.3704 -14.0067 TIMING: 42065000 CPU: 31325.8, 0.00935381/step Wall: 31325.8, 0.00935381/step, 20.6174 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42065000 1904.3868 10338.2363 6884.8443 100.6286 -81062.7050 207.6509 0.0000 0.0000 24438.9525 -37188.0055 310.5734 -61626.9581 -37011.8596 309.3385 -351.8845 -332.2481 349648.7821 5.0564 4.5924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42065000 PRESSURE: 42065500 -393.343 297.14 -140.652 297.14 -30.274 -350.53 -140.652 -350.53 82.0327 GPRESSURE: 42065500 -313.259 360.018 -117.409 414.297 120.44 -305.095 109.603 -341.615 -61.861 PRESSAVG: 42065500 -32.4561 -7.30846 -25.5587 -7.30846 39.7635 6.9901 -25.5587 6.9901 -40.8808 GPRESSAVG: 42065500 -32.7146 -6.14634 -26.2123 -7.23833 38.6493 6.66663 -25.6193 6.14821 -41.6312 TIMING: 42065500 CPU: 31330.4, 0.00928263/step Wall: 31330.4, 0.00928263/step, 20.4592 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42065500 1898.5344 10575.8627 6837.5361 95.8074 -81672.0146 796.9146 0.0000 0.0000 24365.9975 -37101.3619 309.6463 -61467.3594 -36928.4573 309.7990 -113.8615 -84.8934 350475.2339 -11.1911 -11.8988 PRESSURE: 42066000 -617.165 -355.339 -155.91 -355.339 -20.2023 -334.638 -155.91 -334.638 -357.084 GPRESSURE: 42066000 -571.914 -274.487 -61.3557 -28.1454 -106.691 -264.038 -111.649 -328.249 -316.666 PRESSAVG: 42066000 40.8683 22.9373 50.2769 22.9373 30.8705 62.1489 50.2769 62.1489 -6.69484 GPRESSAVG: 42066000 41.9824 23.6251 50.0561 22.2747 31.1726 61.5635 52.1212 64.3233 -6.16635 TIMING: 42066000 CPU: 31335.1, 0.0092833/step Wall: 31335.1, 0.0092833/step, 20.4594 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42066000 1889.4906 10410.2614 6878.9175 104.0659 -81394.5242 488.7690 0.0000 0.0000 24280.7268 -37342.2930 308.5626 -61623.0198 -37163.8499 309.8663 -331.4836 -331.7572 350187.2149 21.6813 22.3296 PRESSURE: 42066500 27.6616 -214.07 102.962 -214.07 -22.2364 -196.435 102.962 -196.435 -736.299 GPRESSURE: 42066500 120.794 -161.165 48.2289 -144.38 -187.098 -172.804 91.0671 -289.158 -629.393 PRESSAVG: 42066500 24.7533 1.73434 12.0794 1.73434 60.7447 -14.6941 12.0794 -14.6941 2.21223 GPRESSAVG: 42066500 23.6613 0.65924 14.2703 2.51854 59.0871 -13.2129 11.9872 -18.3513 1.84873 TIMING: 42066500 CPU: 31339.7, 0.00928477/step Wall: 31339.7, 0.00928476/step, 20.4613 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42066500 1962.0681 10399.7897 6847.9920 90.9585 -81561.8207 666.9476 0.0000 0.0000 24504.2298 -37089.8351 311.4029 -61594.0648 -36915.9063 309.8028 -243.6245 -231.8992 349701.3365 29.2368 28.1991 LDB: ============= START OF LOAD BALANCING ============== 31342.2 LDB: ============== END OF LOAD BALANCING =============== 31342.2 LDB: =============== DONE WITH MIGRATION ================ 31342.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31342.6 LDB: Largest compute 3073 load 0.040808 is 12.4% of average load 0.329463 LDB: Average compute 0.011230 is 3.4% of average load 0.329463 LDB: TIME 31342.6 LOAD: AVG 0.329463 MAX 0.354475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31342.6 LOAD: AVG 0.329463 MAX 0.354475 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31342.6 LOAD: AVG 0.329463 MAX 0.346866 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31342.6 LDB: =============== DONE WITH MIGRATION ================ 31342.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42067000 -110.178 251.693 -56.2547 251.693 -194.746 357.603 -56.2547 357.603 -139.803 GPRESSURE: 42067000 -205.935 280.443 4.87052 80.4328 -165.071 362.908 62.9759 410.823 -42.4296 PRESSAVG: 42067000 -3.86558 -15.9976 23.9676 -15.9976 -15.4343 -10.7589 23.9676 -10.7589 1.02064 GPRESSAVG: 42067000 -5.24043 -15.2264 24.3709 -18.1935 -15.2252 -11.2312 23.1347 -11.5664 0.341549 TIMING: 42067000 CPU: 31344.4, 0.0093213/step Wall: 31344.4, 0.0093213/step, 20.5405 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42067000 1890.4223 10379.5964 6873.0536 94.9684 -81216.6019 561.6125 0.0000 0.0000 24497.0282 -36919.9205 311.3114 -61416.9487 -36743.8048 310.9383 -148.2425 -137.8118 349303.7195 -6.0931 -6.7080 PRESSURE: 42067500 -690.052 -148.44 99.8686 -148.44 -562.534 -241.39 99.8686 -241.39 -393.421 GPRESSURE: 42067500 -525.599 84.5474 132.361 -36.9561 -539.645 -198.016 66.8177 -124.182 -523.87 PRESSAVG: 42067500 -36.4416 49.0257 14.4488 49.0257 -33.0535 76.6321 14.4488 76.6321 0.957979 GPRESSAVG: 42067500 -35.7315 47.4418 12.1109 50.7374 -32.8508 75.8986 13.852 75.8846 0.10415 TIMING: 42067500 CPU: 31349, 0.00924685/step Wall: 31349, 0.00924685/step, 20.3752 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42067500 1904.8332 10491.1957 6921.8101 97.7997 -81230.9753 362.1885 0.0000 0.0000 24269.8941 -37183.2540 308.4250 -61453.1481 -37007.5619 310.7916 -548.6686 -529.7047 351265.6180 -22.8457 -22.8261 PRESSURE: 42068000 -496.914 64.0631 162.507 64.0631 -190.645 -173.918 162.507 -173.918 23.1083 GPRESSURE: 42068000 -445.465 60.3749 370.297 31.0356 -208.882 -225.099 125.388 -71.6207 44.7394 PRESSAVG: 42068000 -21.0961 13.528 39.0156 13.528 5.59838 16.7493 39.0156 16.7493 5.95481 GPRESSAVG: 42068000 -20.9648 15.4325 39.2126 12.841 3.37615 15.9421 39.1899 16.7307 8.08434 TIMING: 42068000 CPU: 31353.7, 0.00930475/step Wall: 31353.7, 0.00930475/step, 20.5015 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42068000 1897.3843 10439.1238 6879.3313 109.3667 -81734.3832 748.1184 0.0000 0.0000 24320.2012 -37340.8575 309.0643 -61661.0587 -37165.3250 309.9739 -221.4836 -203.2026 351018.1253 -3.1810 -3.1681 LDB: ============= START OF LOAD BALANCING ============== 31357.1 LDB: ============== END OF LOAD BALANCING =============== 31357.1 LDB: =============== DONE WITH MIGRATION ================ 31357.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31357.4 LDB: Largest compute 3084 load 0.039615 is 12.0% of average load 0.329317 LDB: Average compute 0.011271 is 3.4% of average load 0.329317 LDB: TIME 31357.4 LOAD: AVG 0.329317 MAX 0.354951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31357.4 LOAD: AVG 0.329317 MAX 0.354951 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31357.4 LOAD: AVG 0.329317 MAX 0.346843 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31357.4 LDB: =============== DONE WITH MIGRATION ================ 31357.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42068500 164.969 2.85258 -126.44 2.85258 127.537 -223.163 -126.44 -223.163 -425.946 GPRESSURE: 42068500 79.0578 -65.9199 -32.3129 9.63453 195.666 -293.037 -22.3191 -139.122 -357.833 PRESSAVG: 42068500 -3.12011 47.4088 51.9271 47.4088 3.82653 -4.32289 51.9271 -4.32289 -3.51655 GPRESSAVG: 42068500 -5.76989 48.7237 51.6758 46.9789 5.8525 -4.48074 51.9878 -5.56878 -2.80852 TIMING: 42068500 CPU: 31358.3, 0.0092965/step Wall: 31358.3, 0.0092965/step, 20.482 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42068500 1844.3878 10432.4503 6908.8352 86.6450 -81502.1988 471.4818 0.0000 0.0000 24306.4826 -37451.9160 308.8899 -61758.3987 -37278.3521 310.4341 -44.4801 -27.7032 349352.2328 -0.9367 -0.9086 PRESSURE: 42069000 -41.4386 -240.682 347.657 -240.682 192.919 16.9838 347.657 16.9838 -80.7266 GPRESSURE: 42069000 44.2816 -125.812 270.556 -88.4644 174.445 32.1827 456.605 139.757 -84.6897 PRESSAVG: 42069000 -67.6706 57.1683 33.0245 57.1683 -4.60886 1.65749 33.0245 1.65749 24.918 GPRESSAVG: 42069000 -68.5487 58.0296 31.0015 56.2681 -4.58122 0.936194 32.2166 2.27086 23.2378 TIMING: 42069000 CPU: 31362.9, 0.0092675/step Wall: 31362.9, 0.0092675/step, 20.4168 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42069000 1927.8622 10445.3478 6897.2428 85.9291 -81498.9105 592.4130 0.0000 0.0000 24538.3755 -37011.7400 311.8369 -61550.1155 -36830.1738 309.6583 23.5845 44.6790 348948.6752 -15.7871 -16.6307 PRESSURE: 42069500 886.398 -438.012 214.213 -438.012 440.331 -116.634 214.213 -116.634 168.143 GPRESSURE: 42069500 885.528 -326.972 188.204 -219.325 482.174 -31.0251 169.608 -164.849 124.369 PRESSAVG: 42069500 -34.1142 22.4506 73.4265 22.4506 14.4363 -14.5013 73.4265 -14.5013 20.6663 GPRESSAVG: 42069500 -34.3789 20.4297 72.4915 23.3213 13.6246 -14.7883 75.5309 -13.7781 20.0218 TIMING: 42069500 CPU: 31367.6, 0.00928528/step Wall: 31367.6, 0.00928528/step, 20.4547 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42069500 1883.4448 10444.8255 6903.0274 92.1709 -81734.6650 824.8186 0.0000 0.0000 24446.8234 -37139.5546 310.6734 -61586.3780 -36960.5509 310.9594 498.2908 497.3571 349396.6826 0.3295 -0.2442 LDB: ============= START OF LOAD BALANCING ============== 31371.9 LDB: ============== END OF LOAD BALANCING =============== 31371.9 LDB: =============== DONE WITH MIGRATION ================ 31371.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31372.3 LDB: Largest compute 1404 load 0.041171 is 12.5% of average load 0.328405 LDB: Average compute 0.011213 is 3.4% of average load 0.328405 LDB: TIME 31372.3 LOAD: AVG 0.328405 MAX 0.351992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31372.3 LOAD: AVG 0.328405 MAX 0.351992 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31372.3 LOAD: AVG 0.328405 MAX 0.346001 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31372.3 LDB: =============== DONE WITH MIGRATION ================ 31372.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42070000 WRITING COORDINATES TO RESTART FILE AT STEP 42070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42070000 444.805 -231.035 -39.918 -231.035 -133.045 -415.756 -39.918 -415.756 -538.722 GPRESSURE: 42070000 277.388 -250.727 116.007 -131.21 -85.1463 -509.941 29.7384 -521.951 -467.347 PRESSAVG: 42070000 1.44533 -2.9167 26.0406 -2.9167 -3.65794 -10.9294 26.0406 -10.9294 -10.1839 GPRESSAVG: 42070000 -0.329165 -2.58338 26.4588 -5.35503 -1.63546 -11.3826 25.7683 -12.6066 -9.68949 TIMING: 42070000 CPU: 31372.2, 0.00930852/step Wall: 31372.2, 0.00930852/step, 20.5046 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42070000 1930.7417 10405.3390 6915.3237 85.3051 -81236.9504 604.4965 0.0000 0.0000 24256.9611 -37038.7833 308.2606 -61295.7444 -36868.8695 311.1121 -75.6541 -91.7019 350915.8224 -4.1322 -3.8847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42070000 PRESSURE: 42070500 421.319 36.4874 142.3 36.4874 -82.7826 70.6893 142.3 70.6893 23.8239 GPRESSURE: 42070500 356.098 150.641 54.9262 102.976 13.2872 -1.26854 81.3211 99.7183 -25.5184 PRESSAVG: 42070500 23.3492 46.5808 -23.6933 46.5808 1.19314 90.6744 -23.6933 90.6744 -50.4579 GPRESSAVG: 42070500 23.354 44.2378 -22.8334 46.8633 2.11584 89.9832 -23.1227 91.7176 -50.5907 TIMING: 42070500 CPU: 31376.9, 0.00922/step Wall: 31376.9, 0.00922/step, 20.3083 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42070500 1866.5025 10363.9748 7000.7699 85.7225 -81233.2736 552.5168 0.0000 0.0000 24298.6064 -37065.1806 308.7899 -61363.7870 -36888.9659 309.6705 120.7868 114.6223 351553.8477 -8.6385 -8.3736 PRESSURE: 42071000 620.562 3.10231 -310.486 3.10231 -206.802 132.631 -310.486 132.631 -144.152 GPRESSURE: 42071000 325.633 -172.473 -241.001 52.8303 -41.0573 62.26 -225.732 23.2983 31.0659 PRESSAVG: 42071000 44.6499 0.385522 31.9732 0.385522 -52.7525 55.5922 31.9732 55.5922 10.1824 GPRESSAVG: 42071000 43.9694 -1.78921 31.0152 0.303347 -53.7716 54.8744 31.5378 55.8215 11.9507 TIMING: 42071000 CPU: 31381.5, 0.00928084/step Wall: 31381.5, 0.00928084/step, 20.4411 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42071000 1974.0394 10536.8403 6809.0261 88.6142 -81280.7013 688.7926 0.0000 0.0000 24616.9407 -36566.4479 312.8353 -61183.3886 -36393.9414 311.4089 89.8694 105.2139 350746.5644 0.6932 0.7162 LDB: ============= START OF LOAD BALANCING ============== 31386.7 LDB: ============== END OF LOAD BALANCING =============== 31386.7 LDB: =============== DONE WITH MIGRATION ================ 31386.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31387.1 LDB: Largest compute 3084 load 0.045470 is 13.9% of average load 0.328160 LDB: Average compute 0.011246 is 3.4% of average load 0.328160 LDB: TIME 31387.1 LOAD: AVG 0.32816 MAX 0.358188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31387.1 LOAD: AVG 0.32816 MAX 0.358188 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31387.1 LOAD: AVG 0.32816 MAX 0.346004 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31387.1 LDB: =============== DONE WITH MIGRATION ================ 31387.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42071500 -203.651 7.79987 164.937 7.79987 -173.302 140.784 164.937 140.784 9.78133 GPRESSURE: 42071500 -177.079 52.4028 161.693 -4.99637 -9.13341 -11.2849 162.425 112.104 -155.15 PRESSAVG: 42071500 23.8602 26.7936 5.66331 26.7936 -8.29462 5.76974 5.66331 5.76974 8.63629 GPRESSAVG: 42071500 23.143 26.3256 5.11881 25.4877 -7.38976 7.59684 6.36137 5.622 7.7883 TIMING: 42071500 CPU: 31386.1, 0.00928456/step Wall: 31386.1, 0.00928456/step, 20.448 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42071500 1957.8989 10384.7456 6930.0611 84.8587 -81544.1436 682.3818 0.0000 0.0000 24484.2966 -37019.9009 311.1496 -61504.1974 -36836.8422 312.4426 -122.3908 -113.7875 349356.3575 8.0673 7.8472 PRESSURE: 42072000 76.9775 -43.3668 172.743 -43.3668 249.755 -165.065 172.743 -165.065 67.6337 GPRESSURE: 42072000 75.6414 -79.5967 68.4617 -116.674 202.01 -139.709 195.585 -35.3629 120.619 PRESSAVG: 42072000 -0.520369 -6.43925 48.545 -6.43925 -13.7495 -42.2694 48.545 -42.2694 5.31682 GPRESSAVG: 42072000 -1.23547 -7.70648 49.3398 -4.06275 -13.5861 -44.399 46.8604 -41.0484 5.35025 TIMING: 42072000 CPU: 31390.8, 0.00927333/step Wall: 31390.8, 0.00927333/step, 20.4219 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42072000 1933.3545 10369.9419 6909.8041 99.7470 -81265.5769 403.1759 0.0000 0.0000 24441.7145 -37107.8392 310.6085 -61549.5536 -36925.5781 310.5077 131.4553 132.7566 349009.5614 -2.9844 -3.1571 PRESSURE: 42072500 -297.583 -116.676 -132.443 -116.676 -800.683 134.351 -132.443 134.351 -268.663 GPRESSURE: 42072500 -316.852 -122.468 -224.494 -100.614 -629.078 14.3948 85.6634 73.3331 -342.165 PRESSAVG: 42072500 21.988 -6.97092 -18.908 -6.97092 36.4218 -64.2777 -18.908 -64.2777 18.4155 GPRESSAVG: 42072500 21.5981 -7.03645 -20.0544 -5.58295 37.169 -64.0751 -20.1363 -63.7176 16.7999 TIMING: 42072500 CPU: 31395.4, 0.00924397/step Wall: 31395.4, 0.00924397/step, 20.356 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42072500 1937.6322 10526.3094 6836.3157 89.2086 -81591.0396 493.6565 0.0000 0.0000 24369.5353 -37338.3818 309.6912 -61707.9171 -37158.9161 310.6507 -455.6433 -429.3648 349312.4685 25.6084 25.1890 LDB: ============= START OF LOAD BALANCING ============== 31401.6 LDB: ============== END OF LOAD BALANCING =============== 31401.6 LDB: =============== DONE WITH MIGRATION ================ 31401.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31401.9 LDB: Largest compute 454 load 0.043170 is 13.1% of average load 0.329137 LDB: Average compute 0.011253 is 3.4% of average load 0.329137 LDB: TIME 31401.9 LOAD: AVG 0.329137 MAX 0.354067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31401.9 LOAD: AVG 0.329137 MAX 0.354067 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31401.9 LOAD: AVG 0.329137 MAX 0.34687 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31401.9 LDB: =============== DONE WITH MIGRATION ================ 31401.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42073000 -204.532 144.17 220.371 144.17 166.397 125.894 220.371 125.894 -240.356 GPRESSURE: 42073000 -186.774 221.691 302.963 150.173 72.2977 154.947 48.9277 130.362 -116.731 PRESSAVG: 42073000 -19.2241 -4.49857 -77.3443 -4.49857 -71.3194 -85.3452 -77.3443 -85.3452 5.05407 GPRESSAVG: 42073000 -18.2556 -3.5796 -77.4538 -5.09553 -70.5713 -83.4758 -78.5874 -85.953 4.70906 TIMING: 42073000 CPU: 31400, 0.00927631/step Wall: 31400, 0.00927631/step, 20.4259 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42073000 1846.9909 10438.3398 6918.2235 93.3503 -81373.5088 436.5058 0.0000 0.0000 24411.1951 -37228.9035 310.2206 -61640.0986 -37047.9104 310.1393 -92.8304 -77.0690 349701.0499 -28.4965 -28.0393 PRESSURE: 42073500 -10.5488 -100.052 86.6223 -100.052 -19.8489 351.768 86.6223 351.768 370.733 GPRESSURE: 42073500 -51.8691 -69.9015 201.88 -110.405 -34.6281 294.645 270.97 423.771 467.769 PRESSAVG: 42073500 -9.25788 21.3919 4.76349 21.3919 -23.8766 -52.9834 4.76349 -52.9834 -21.3134 GPRESSAVG: 42073500 -10.5576 22.766 3.38084 21.6815 -23.6453 -54.9294 4.19425 -51.6964 -20.7142 TIMING: 42073500 CPU: 31404.7, 0.00925299/step Wall: 31404.7, 0.00925299/step, 20.3733 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42073500 1829.5963 10649.0134 6905.3768 95.7885 -81425.5917 463.8607 0.0000 0.0000 24269.5695 -37212.3865 308.4208 -61481.9560 -37043.8883 311.4011 113.4451 127.0906 350152.4177 -18.1493 -18.3057 PRESSURE: 42074000 -203.719 59.9408 23.6763 59.9408 -1019.54 144.728 23.6763 144.728 -779.437 GPRESSURE: 42074000 -363.316 85.5421 26.5547 84.4587 -830.346 162.334 45.8892 216.221 -757.312 PRESSAVG: 42074000 -0.400596 -17.2193 7.48373 -17.2193 -26.7793 34.2121 7.48373 34.2121 22.27 GPRESSAVG: 42074000 0.826462 -18.4692 7.74583 -17.5033 -27.7042 32.928 5.2901 34.9825 21.008 TIMING: 42074000 CPU: 31409.3, 0.00926357/step Wall: 31409.3, 0.00926357/step, 20.3953 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42074000 1907.5775 10424.1670 6881.6980 85.1341 -81520.6483 487.1590 0.0000 0.0000 24620.4952 -37114.4175 312.8805 -61734.9127 -36935.0101 310.4241 -667.5654 -650.3248 350171.7839 -1.6366 -1.9566 PRESSURE: 42074500 1.0904 163.49 90.4803 163.49 -94.0431 3.53047 90.4803 3.53047 79.8571 GPRESSURE: 42074500 49.3275 256.789 38.928 -102.023 -36.7926 158.653 209.51 -90.9645 70.975 PRESSAVG: 42074500 118.078 9.71281 34.3952 9.71281 -77.1782 35.0597 34.3952 35.0597 1.60998 GPRESSAVG: 42074500 117.031 10.1582 32.1706 8.45375 -77.051 35.9229 34.4987 35.3197 1.43527 TIMING: 42074500 CPU: 31413.9, 0.0092514/step Wall: 31413.9, 0.0092514/step, 20.3672 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42074500 1904.2542 10452.9802 6863.5370 79.1526 -81520.0041 660.5501 0.0000 0.0000 24156.7829 -37402.7470 306.9875 -61559.5300 -37235.6285 309.7996 -4.3652 27.8366 348555.2391 14.1698 13.8050 LDB: ============= START OF LOAD BALANCING ============== 31416.4 LDB: ============== END OF LOAD BALANCING =============== 31416.4 LDB: =============== DONE WITH MIGRATION ================ 31416.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31416.8 LDB: Largest compute 166 load 0.041270 is 12.5% of average load 0.329283 LDB: Average compute 0.011303 is 3.4% of average load 0.329283 LDB: TIME 31416.8 LOAD: AVG 0.329283 MAX 0.35788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31416.8 LOAD: AVG 0.329283 MAX 0.35788 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31416.8 LOAD: AVG 0.329283 MAX 0.346981 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31416.8 LDB: =============== DONE WITH MIGRATION ================ 31416.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42075000 WRITING COORDINATES TO RESTART FILE AT STEP 42075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42075000 -15.465 -143.701 180.166 -143.701 -103.483 -135.498 180.166 -135.498 -72.0786 GPRESSURE: 42075000 32.5569 -202.3 261.159 -125.751 -200.831 -351.333 26.33 99.713 -84.0869 PRESSAVG: 42075000 20.9029 -7.36292 -15.9343 -7.36292 -12.6421 -28.9762 -15.9343 -28.9762 34.1092 GPRESSAVG: 42075000 21.4658 -9.18941 -13.945 -8.11954 -12.8585 -28.8394 -16.6484 -31.8278 32.7967 TIMING: 42075000 CPU: 31418.6, 0.0093533/step Wall: 31418.6, 0.0093533/step, 20.5902 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42075000 1865.7184 10491.9310 6892.6543 84.8247 -81429.1176 447.1662 0.0000 0.0000 24436.5878 -37210.2352 310.5433 -61646.8230 -37038.4945 309.8086 -63.6756 -84.1202 349457.0961 14.1233 13.8014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42075000 PRESSURE: 42075500 -231.278 -334.327 194.367 -334.327 -145.497 -58.7474 194.367 -58.7474 -580.231 GPRESSURE: 42075500 -184.344 -162.754 132.264 -151.944 -112.159 -27.9957 109.049 30.4214 -584.7 PRESSAVG: 42075500 7.6645 8.36425 75.1483 8.36425 -14.0522 -59.1831 75.1483 -59.1831 11.0845 GPRESSAVG: 42075500 6.43479 10.5295 75.248 10.4337 -13.2662 -61.5027 74.2266 -58.2918 11.3721 TIMING: 42075500 CPU: 31423.2, 0.00927089/step Wall: 31423.2, 0.00927089/step, 20.4075 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42075500 1954.5420 10474.0539 6870.7497 84.9513 -81400.8925 483.9851 0.0000 0.0000 24457.1849 -37075.4255 310.8051 -61532.6104 -36893.5716 310.8563 -319.0020 -293.7344 349868.8545 1.5656 1.5136 PRESSURE: 42076000 -54.619 -144.805 -116.314 -144.805 250.914 51.6414 -116.314 51.6414 24.9767 GPRESSURE: 42076000 14.5405 -53.6755 -112.932 -74.2065 180.651 -10.0915 47.2816 161.503 96.304 PRESSAVG: 42076000 47.379 25.2988 55.8833 25.2988 -9.61511 14.505 55.8833 14.505 -14.7069 GPRESSAVG: 42076000 46.151 22.6334 56.6629 24.0297 -10.0235 15.0903 54.7094 15.4379 -13.791 TIMING: 42076000 CPU: 31427.9, 0.00928156/step Wall: 31427.9, 0.00928156/step, 20.4297 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42076000 1924.7102 10444.8327 6917.3429 91.3953 -81471.6885 717.7935 0.0000 0.0000 24265.7407 -37109.8732 308.3722 -61375.6138 -36939.8935 310.5000 73.7574 97.1650 350100.4093 7.6857 7.4455 LDB: ============= START OF LOAD BALANCING ============== 31431.3 LDB: ============== END OF LOAD BALANCING =============== 31431.3 LDB: =============== DONE WITH MIGRATION ================ 31431.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31431.6 LDB: Largest compute 1184 load 0.041567 is 12.6% of average load 0.329368 LDB: Average compute 0.011237 is 3.4% of average load 0.329368 LDB: TIME 31431.6 LOAD: AVG 0.329368 MAX 0.353399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31431.6 LOAD: AVG 0.329368 MAX 0.353399 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31431.6 LOAD: AVG 0.329368 MAX 0.34722 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31431.6 LDB: =============== DONE WITH MIGRATION ================ 31431.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42076500 549.015 -137.04 -84.2044 -137.04 288.525 252.869 -84.2044 252.869 -42.4705 GPRESSURE: 42076500 551.065 53.3016 -144.092 -30.144 359.801 175.963 -98.0156 280.506 -54.8881 PRESSAVG: 42076500 104.358 8.97686 56.6851 8.97686 -33.0106 3.76133 56.6851 3.76133 10.5846 GPRESSAVG: 42076500 104.352 8.46344 54.0424 8.80466 -34.5097 1.71521 57.3082 1.74988 10.1539 TIMING: 42076500 CPU: 31432.5, 0.00931474/step Wall: 31432.5, 0.00931474/step, 20.5015 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42076500 1935.3249 10434.3184 6896.2796 94.1902 -81533.4665 598.6693 0.0000 0.0000 24476.9643 -37097.7198 311.0564 -61574.6841 -36915.8904 309.8368 265.0231 285.3260 348292.4630 27.3105 26.6652 PRESSURE: 42077000 -107.721 -11.4653 -293 -11.4653 -179.421 71.2783 -293 71.2783 79.2961 GPRESSURE: 42077000 18.4313 114.421 -200.866 -169.275 -281.758 27.1369 -269.069 191.991 46.0573 PRESSAVG: 42077000 18.5809 -7.53819 79.5039 -7.53819 -35.7932 -2.65922 79.5039 -2.65922 -35.5866 GPRESSAVG: 42077000 19.4755 -8.2315 79.1819 -7.50941 -35.2787 -0.29606 80.7798 -2.45895 -34.3728 TIMING: 42077000 CPU: 31437.1, 0.00920401/step Wall: 31437.1, 0.00920401/step, 20.2565 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42077000 1922.2186 10348.7780 6953.9566 91.3138 -81690.7103 736.6764 0.0000 0.0000 24547.2543 -37090.5126 311.9497 -61637.7669 -36911.8413 310.2689 -69.2818 -72.4233 350675.7489 -17.5996 -16.7253 PRESSURE: 42077500 340.196 -118.853 458.467 -118.853 -139.994 -151.32 458.467 -151.32 -366.649 GPRESSURE: 42077500 485.713 29.3139 337.921 -96.1346 -227.885 -164.061 473.265 -62.1607 -374.613 PRESSAVG: 42077500 83.8595 47.0158 12.7845 47.0158 -84.1873 4.81846 12.7845 4.81846 2.68998 GPRESSAVG: 42077500 86.3535 45.9523 13.142 46.9289 -84.5738 2.67981 12.296 7.46915 1.18548 TIMING: 42077500 CPU: 31441.7, 0.00923817/step Wall: 31441.7, 0.00923817/step, 20.3304 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42077500 1852.8872 10496.9689 6840.0060 99.1238 -81427.6198 539.6963 0.0000 0.0000 24478.3131 -37120.6245 311.0736 -61598.9376 -36946.0586 311.1608 -55.4821 -38.9284 349956.6220 0.7874 0.9884 LDB: ============= START OF LOAD BALANCING ============== 31446.1 LDB: ============== END OF LOAD BALANCING =============== 31446.1 LDB: =============== DONE WITH MIGRATION ================ 31446.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31446.4 LDB: Largest compute 1338 load 0.041811 is 12.7% of average load 0.329243 LDB: Average compute 0.011231 is 3.4% of average load 0.329243 LDB: TIME 31446.4 LOAD: AVG 0.329243 MAX 0.353297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31446.4 LOAD: AVG 0.329243 MAX 0.353297 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31446.4 LOAD: AVG 0.329243 MAX 0.34698 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31446.4 LDB: =============== DONE WITH MIGRATION ================ 31446.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42078000 -499.449 487.668 -27.1041 487.668 -45.6118 88.7605 -27.1041 88.7605 -32.827 GPRESSURE: 42078000 -493.174 314.077 154.341 451.112 -110.341 34.5831 -151.791 -74.1648 74.0433 PRESSAVG: 42078000 13.6935 15.7987 48.3782 15.7987 -36.1797 -12.6057 48.3782 -12.6057 0.785033 GPRESSAVG: 42078000 13.1183 12.9186 48.325 16.5677 -36.288 -11.3005 48.9584 -13.2376 2.26386 TIMING: 42078000 CPU: 31446.4, 0.00927943/step Wall: 31446.4, 0.00927943/step, 20.4199 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42078000 1881.4035 10409.3309 6820.0113 91.6228 -81611.8837 630.5993 0.0000 0.0000 24498.7145 -37280.2014 311.3329 -61778.9159 -37102.1087 309.7462 -192.6291 -176.4905 350425.1364 -7.2337 -6.9686 PRESSURE: 42078500 -136.038 12.3156 151.876 12.3156 82.5417 34.0965 151.876 34.0965 469.899 GPRESSURE: 42078500 -19.9621 83.2048 173.902 -42.4733 -33.1881 -41.521 10.6163 103.578 475.711 PRESSAVG: 42078500 -51.7897 30.3983 40.2223 30.3983 51.7072 73.8854 40.2223 73.8854 -15.3319 GPRESSAVG: 42078500 -51.0273 31.1014 41.4478 30.7288 52.8508 72.0333 41.1195 72.5794 -15.5207 TIMING: 42078500 CPU: 31451, 0.00928149/step Wall: 31451, 0.00928149/step, 20.4231 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42078500 1955.2333 10367.9667 6879.3343 102.1285 -81480.8059 608.1651 0.0000 0.0000 24525.7583 -37042.2195 311.6765 -61567.9779 -36868.9184 310.1424 138.8009 140.8536 349905.1536 -5.1381 -4.5658 PRESSURE: 42079000 -167.598 82.3137 433.166 82.3137 -144.051 -329.677 433.166 -329.677 682.22 GPRESSURE: 42079000 -139.739 40.7823 327.419 -39.95 -196.086 -269.048 392.506 -359.722 720.852 PRESSAVG: 42079000 -4.30019 30.3815 21.0245 30.3815 35.0235 79.2748 21.0245 79.2748 13.1812 GPRESSAVG: 42079000 -5.56594 30.3741 20.9153 29.8483 36.5338 80.7864 23.3095 79.5984 12.4485 TIMING: 42079000 CPU: 31455.7, 0.0092545/step Wall: 31455.7, 0.0092545/step, 20.3625 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42079000 1930.1144 10343.8474 6842.7294 90.8412 -81583.8939 644.4734 0.0000 0.0000 24464.2897 -37267.5984 310.8954 -61731.8881 -37088.4876 309.4809 123.5235 128.3421 348951.4540 14.6348 14.4721 LDB: ============= START OF LOAD BALANCING ============== 31460.9 LDB: ============== END OF LOAD BALANCING =============== 31460.9 LDB: =============== DONE WITH MIGRATION ================ 31460.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31461.3 LDB: Largest compute 3083 load 0.042603 is 12.9% of average load 0.329683 LDB: Average compute 0.011286 is 3.4% of average load 0.329683 LDB: TIME 31461.3 LOAD: AVG 0.329683 MAX 0.353323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31461.3 LOAD: AVG 0.329683 MAX 0.353323 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31461.3 LOAD: AVG 0.329683 MAX 0.347081 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31461.3 LDB: =============== DONE WITH MIGRATION ================ 31461.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42079500 -371.443 159.803 -14.9547 159.803 239.801 434.495 -14.9547 434.495 354.268 GPRESSURE: 42079500 -339.739 137.427 -88.1325 206.133 196.022 546.422 175.302 287.936 456.308 PRESSAVG: 42079500 -54.1275 18.8057 -59.9849 18.8057 19.7722 16.8421 -59.9849 16.8421 0.428214 GPRESSAVG: 42079500 -52.4937 20.3544 -61.3312 18.9844 18.9865 17.3282 -60.1698 16.1005 0.36689 TIMING: 42079500 CPU: 31460.3, 0.0092988/step Wall: 31460.3, 0.0092988/step, 20.4587 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42079500 1892.0203 10395.6463 6892.8746 81.3120 -81118.6720 353.6885 0.0000 0.0000 24366.0335 -37137.0969 309.6467 -61503.1304 -36951.8261 309.9489 74.2090 104.1970 350233.1732 -11.3090 -11.0468 WRITING COORDINATES TO DCD FILE AT STEP 42080000 WRITING COORDINATES TO RESTART FILE AT STEP 42080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42080000 27.3292 -88.4508 0.227654 -88.4508 -230.189 -38.5045 0.227654 -38.5045 -274.444 GPRESSURE: 42080000 -18.8351 -128.984 12.2884 -110.746 -140.109 -66.5476 50.2598 201.424 -228.175 PRESSAVG: 42080000 5.38701 14.5096 -43.924 14.5096 26.2082 16.527 -43.924 16.527 -24.0209 GPRESSAVG: 42080000 6.94531 14.8874 -42.2679 13.9648 25.5596 16.5499 -46.3625 17.8341 -22.9707 TIMING: 42080000 CPU: 31465, 0.00929273/step Wall: 31465, 0.00929273/step, 20.444 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42080000 1909.8682 10640.6265 6881.6438 104.6402 -81195.4336 477.0033 0.0000 0.0000 24431.2315 -36750.4201 310.4753 -61181.6516 -36584.3914 310.7705 -159.1014 -129.0396 350208.2645 2.5248 3.1780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42080000 PRESSURE: 42080500 -20.8331 -45.2902 -396.26 -45.2902 -144.797 186.302 -396.26 186.302 49.1978 GPRESSURE: 42080500 -70.9544 3.71624 -279.451 151.372 -63.4722 189.275 -416.192 100.46 96.4957 PRESSAVG: 42080500 65.7992 -21.5534 15.5411 -21.5534 -25.1515 40.9329 15.5411 40.9329 10.6831 GPRESSAVG: 42080500 64.7984 -20.2868 14.3534 -20.1689 -25.6488 37.8464 16.1615 39.9667 10.9815 TIMING: 42080500 CPU: 31469.6, 0.00926816/step Wall: 31469.6, 0.00926816/step, 20.3887 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42080500 1952.8829 10413.4512 6887.9928 92.2600 -81482.9257 622.9468 0.0000 0.0000 24516.5914 -36996.8007 311.5600 -61513.3921 -36820.6942 312.3505 -38.8107 -12.6436 348767.7973 17.1103 16.7103 LDB: ============= START OF LOAD BALANCING ============== 31475.8 LDB: ============== END OF LOAD BALANCING =============== 31475.8 LDB: =============== DONE WITH MIGRATION ================ 31475.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31476.1 LDB: Largest compute 3083 load 0.042989 is 13.0% of average load 0.331529 LDB: Average compute 0.011296 is 3.4% of average load 0.331529 LDB: TIME 31476.1 LOAD: AVG 0.331529 MAX 0.355094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31476.1 LOAD: AVG 0.331529 MAX 0.355094 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31476.1 LOAD: AVG 0.331529 MAX 0.34846 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31476.1 LDB: =============== DONE WITH MIGRATION ================ 31476.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42081000 320.065 -77.4982 -141.77 -77.4982 70.0416 -46.828 -141.77 -46.828 -499.914 GPRESSURE: 42081000 301.527 -73.4878 -223.512 -252.976 168.509 -63.205 -18.9746 -18.0799 -483.961 PRESSAVG: 42081000 24.1899 12.437 -72.4069 12.437 26.8105 19.855 -72.4069 19.855 -13.6631 GPRESSAVG: 42081000 25.0463 13.1285 -72.2332 12.199 26.0226 19.3785 -74.4799 17.8667 -11.5573 TIMING: 42081000 CPU: 31474.2, 0.00929851/step Wall: 31474.2, 0.00929851/step, 20.4541 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42081000 1863.5506 10549.2080 6835.3488 95.2217 -81744.6570 691.0655 0.0000 0.0000 24138.1916 -37572.0708 306.7513 -61710.2624 -37401.8127 309.8119 -36.6023 -4.6417 348033.1393 12.4457 13.1705 PRESSURE: 42081500 176.138 25.2101 -190.198 25.2101 264.096 118.996 -190.198 118.996 233.849 GPRESSURE: 42081500 96.4743 -94.4163 -282.529 15.8552 280.857 64.29 -230.129 -29.1369 300.273 PRESSAVG: 42081500 -23.768 18.5013 -55.9041 18.5013 -8.31177 -28.7349 -55.9041 -28.7349 0.47026 GPRESSAVG: 42081500 -23.4071 18.2115 -56.1756 18.2233 -8.75303 -27.5146 -53.9629 -27.5514 -3.52043 TIMING: 42081500 CPU: 31478.9, 0.00925829/step Wall: 31478.9, 0.00925829/step, 20.3644 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42081500 1854.6221 10462.1400 6891.2791 89.7697 -81236.7065 561.8234 0.0000 0.0000 24271.6407 -37105.4313 308.4472 -61377.0720 -36939.1045 309.3270 224.6943 225.8681 350760.7398 -10.5365 -11.8935 PRESSURE: 42082000 609.271 33.986 -96.687 33.986 172.353 148.823 -96.687 148.823 314.666 GPRESSURE: 42082000 507.584 71.408 -71.3656 190.788 202.513 149.216 25.3341 244.128 393.658 PRESSAVG: 42082000 20.3074 -39.2187 -55.0838 -39.2187 16.3358 -5.30953 -55.0838 -5.30953 7.32038 GPRESSAVG: 42082000 20.1538 -38.0789 -55.2882 -38.8483 15.8313 -4.97887 -52.3705 -5.79401 7.37666 TIMING: 42082000 CPU: 31483.5, 0.00924099/step Wall: 31483.5, 0.00924099/step, 20.3251 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42082000 1965.9610 10366.0407 6858.1604 107.4478 -81417.0596 763.5978 0.0000 0.0000 24554.3895 -36801.4625 312.0404 -61355.8520 -36618.0443 310.7947 365.4302 367.9182 350910.3658 14.6545 14.4539 PRESSURE: 42082500 478.7 -184.063 -300.758 -184.063 -2.085 233.977 -300.758 233.977 -151.701 GPRESSURE: 42082500 642.886 -71.7009 -292.482 -233.664 30.9482 289.149 -270.335 181.568 -230.342 PRESSAVG: 42082500 107.028 32.7134 6.80567 32.7134 -73.9497 -29.2133 6.80567 -29.2133 -10.6989 GPRESSAVG: 42082500 106.34 34.3439 6.62982 31.4133 -73.1926 -29.2651 4.19625 -29.9707 -10.1069 TIMING: 42082500 CPU: 31488.1, 0.00921275/step Wall: 31488.1, 0.00921275/step, 20.2616 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42082500 1882.5588 10368.0556 6902.4092 96.2606 -81686.7806 968.1433 0.0000 0.0000 24594.3758 -36874.9773 312.5485 -61469.3531 -36698.9689 311.2525 108.3049 147.8310 351791.3340 7.4599 7.6801 LDB: ============= START OF LOAD BALANCING ============== 31490.6 LDB: ============== END OF LOAD BALANCING =============== 31490.6 LDB: =============== DONE WITH MIGRATION ================ 31490.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31490.9 LDB: Largest compute 1338 load 0.041783 is 12.8% of average load 0.326769 LDB: Average compute 0.011138 is 3.4% of average load 0.326769 LDB: TIME 31490.9 LOAD: AVG 0.326769 MAX 0.356825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31490.9 LOAD: AVG 0.326769 MAX 0.356825 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31490.9 LOAD: AVG 0.326769 MAX 0.343671 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31490.9 LDB: =============== DONE WITH MIGRATION ================ 31490.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42083000 100.923 245.858 155.13 245.858 248.575 -110.909 155.13 -110.909 87.5114 GPRESSURE: 42083000 237.65 -65.027 205.768 310.303 216.074 -82.1566 39.8468 -21.3928 140.322 PRESSAVG: 42083000 40.2321 -18.9688 -1.64841 -18.9688 -60.3723 -28.1776 -1.64841 -28.1776 -0.523999 GPRESSAVG: 42083000 39.8803 -19.8349 0.0429693 -18.7937 -59.4657 -28.206 -0.423792 -27.8189 -0.0450667 TIMING: 42083000 CPU: 31492.7, 0.00928443/step Wall: 31492.7, 0.00928443/step, 20.418 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42083000 1909.0726 10374.4117 6885.8262 97.5961 -81435.6521 774.2584 0.0000 0.0000 24542.1899 -36852.2972 311.8853 -61394.4871 -36677.2236 310.2104 145.6697 198.0153 350079.3968 -6.8881 -6.5435 PRESSURE: 42083500 -343.641 -33.5754 489.849 -33.5754 -78.3642 178.098 489.849 178.098 -289.684 GPRESSURE: 42083500 -138.226 175.322 561.496 -182.303 -53.4721 345.884 445.391 274.578 -429.133 PRESSAVG: 42083500 8.36343 -24.0478 72.7809 -24.0478 -60.6565 -1.22815 72.7809 -1.22815 -15.4095 GPRESSAVG: 42083500 9.22318 -23.6537 70.9777 -24.9434 -59.4937 -0.655989 74.0835 -0.702136 -15.6185 TIMING: 42083500 CPU: 31497.4, 0.00928562/step Wall: 31497.4, 0.00928562/step, 20.4193 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42083500 1884.4131 10366.8429 6835.9774 97.6015 -81141.2623 641.1875 0.0000 0.0000 24330.9894 -36984.2504 309.2014 -61315.2398 -36816.8631 310.5218 -237.2295 -206.9436 351956.5765 -22.5675 -21.9630 PRESSURE: 42084000 -295.177 -2.49539 -237.022 -2.49539 -497.967 -254.36 -237.022 -254.36 -398.216 GPRESSURE: 42084000 -415.603 -99.3726 -92.829 -53.5636 -199.424 -218.085 -222.253 -380.427 -542.294 PRESSAVG: 42084000 53.9077 -24.786 -44.5773 -24.786 -51.9115 -6.03332 -44.5773 -6.03332 -25.03 GPRESSAVG: 42084000 52.9578 -24.8747 -43.463 -24.7905 -51.0402 -7.03612 -43.7067 -7.99043 -25.9013 TIMING: 42084000 CPU: 31502, 0.00932806/step Wall: 31502, 0.00932806/step, 20.5114 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42084000 1951.5245 10386.8319 6920.9136 78.3808 -80970.8098 362.7887 0.0000 0.0000 24414.9786 -36855.3918 310.2687 -61270.3704 -36675.8169 310.6034 -397.1202 -385.7736 350300.3319 -7.6779 -7.9946 LDB: ============= START OF LOAD BALANCING ============== 31505.4 LDB: ============== END OF LOAD BALANCING =============== 31505.4 LDB: =============== DONE WITH MIGRATION ================ 31505.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31505.8 LDB: Largest compute 3083 load 0.042075 is 12.8% of average load 0.329504 LDB: Average compute 0.011275 is 3.4% of average load 0.329504 LDB: TIME 31505.8 LOAD: AVG 0.329504 MAX 0.353819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31505.8 LOAD: AVG 0.329504 MAX 0.353819 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31505.8 LOAD: AVG 0.329504 MAX 0.347419 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31505.8 LDB: =============== DONE WITH MIGRATION ================ 31505.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42084500 49.6686 -108.274 -83.1973 -108.274 252.123 76.1878 -83.1973 76.1878 781.769 GPRESSURE: 42084500 119.86 -77.4592 -122.845 -204.035 264.374 172.89 -65.9745 49.5519 703.485 PRESSAVG: 42084500 32.8039 -7.59405 -15.05 -7.59405 -47.7349 9.84761 -15.05 9.84761 28.9556 GPRESSAVG: 42084500 32.4497 -5.3437 -13.3863 -7.99574 -47.2921 10.5929 -14.2618 10.6984 28.6953 TIMING: 42084500 CPU: 31506.7, 0.00931138/step Wall: 31506.7, 0.00931138/step, 20.4734 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42084500 1868.9704 10406.0159 6876.0757 80.5790 -81069.7828 421.5180 0.0000 0.0000 24540.4112 -36876.2128 311.8627 -61416.6240 -36689.8523 310.7339 361.1868 362.5729 349700.1434 4.6749 4.6177 PRESSURE: 42085000 -243.981 -222.987 -73.1071 -222.987 -548.975 -99.4405 -73.1071 -99.4405 43.9715 GPRESSURE: 42085000 -185.841 -91.7931 -62.823 -111.801 -411.232 -177.415 42.975 -193.397 -116.774 PRESSAVG: 42085000 -7.31358 -52.4726 -24.2661 -52.4726 -22.4372 -14.167 -24.2661 -14.167 -7.51056 GPRESSAVG: 42085000 -5.79813 -52.415 -24.6757 -52.8444 -22.5299 -16.1309 -22.8811 -14.3606 -8.27629 TIMING: 42085000 CPU: 31511.3, 0.00930563/step Wall: 31511.3, 0.00930563/step, 20.4595 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42085000 1891.5100 10479.3625 6883.9236 88.4372 -81124.1012 449.9654 0.0000 0.0000 24375.4460 -36955.4566 309.7663 -61330.9026 -36778.8361 311.3225 -249.6613 -237.9491 350460.3284 -12.4204 -12.2014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42085000 WRITING COORDINATES TO DCD FILE AT STEP 42085000 WRITING COORDINATES TO RESTART FILE AT STEP 42085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42085500 462.124 323.405 -117.43 323.405 526.965 4.04438 -117.43 4.04438 523.997 GPRESSURE: 42085500 503.11 339.856 -56.2507 463.755 569.302 -161.004 -178.618 62.3331 538.187 PRESSAVG: 42085500 -18.1085 -3.94378 55.7837 -3.94378 15.7992 22.4231 55.7837 22.4231 -8.56654 GPRESSAVG: 42085500 -16.3499 -4.92433 55.2237 -4.58994 15.5615 22.2087 54.0236 22.0333 -8.01083 TIMING: 42085500 CPU: 31516, 0.00937086/step Wall: 31516, 0.00937086/step, 20.6016 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42085500 1940.8012 10396.3085 6882.1788 106.0273 -81629.4705 781.6167 0.0000 0.0000 24551.0219 -36971.5162 311.9976 -61522.5380 -36796.6579 310.8557 504.3622 536.8661 348689.2912 -3.6253 -2.9331 LDB: ============= START OF LOAD BALANCING ============== 31520.4 LDB: ============== END OF LOAD BALANCING =============== 31520.4 LDB: =============== DONE WITH MIGRATION ================ 31520.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31520.7 LDB: Largest compute 854 load 0.042823 is 13.0% of average load 0.329262 LDB: Average compute 0.011281 is 3.4% of average load 0.329262 LDB: TIME 31520.7 LOAD: AVG 0.329262 MAX 0.354639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31520.7 LOAD: AVG 0.329262 MAX 0.354639 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31520.7 LOAD: AVG 0.329262 MAX 0.346809 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31520.7 LDB: =============== DONE WITH MIGRATION ================ 31520.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42086000 64.814 164.348 303.177 164.348 221.52 15.3859 303.177 15.3859 -378.023 GPRESSURE: 42086000 76.4288 216.672 359.793 224.982 145.904 -21.5242 233.03 15.2918 -268.291 PRESSAVG: 42086000 22.2234 -1.28624 46.4106 -1.28624 25.9383 18.3388 46.4106 18.3388 26.2684 GPRESSAVG: 42086000 21.3838 -2.75914 48.5876 -0.543315 25.8501 19.6624 45.0009 15.7398 27.0366 TIMING: 42086000 CPU: 31520.7, 0.00930106/step Wall: 31520.7, 0.00930106/step, 20.4468 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42086000 1906.1480 10472.7859 6940.5973 86.5274 -81403.6705 553.8233 0.0000 0.0000 24216.2116 -37227.5771 307.7428 -61443.7886 -37054.4044 310.6127 -30.5631 -15.3193 348542.3504 24.8100 24.7568 PRESSURE: 42086500 -157.18 11.59 87.5111 11.59 -60.2242 -18.4014 87.5111 -18.4014 212.255 GPRESSURE: 42086500 -214.529 25.1384 108.409 286.649 5.7472 33.8894 -132.557 -272.754 234.281 PRESSAVG: 42086500 91.2708 -40.3904 65.3388 -40.3904 3.97309 107.484 65.3388 107.484 22.8247 GPRESSAVG: 42086500 90.7592 -39.6755 64.9494 -40.2319 5.14987 104.115 65.469 108.153 23.9182 TIMING: 42086500 CPU: 31525.3, 0.00925684/step Wall: 31525.3, 0.00925684/step, 20.3483 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42086500 1884.6575 10372.9506 6820.4125 92.7076 -81607.1258 651.2617 0.0000 0.0000 24330.4597 -37454.6761 309.1946 -61785.1358 -37274.9235 309.3853 -1.7163 8.4995 349401.1408 39.3562 39.9424 PRESSURE: 42087000 -225.081 -262.459 48.8413 -262.459 241.174 -137.357 48.8413 -137.357 -310.552 GPRESSURE: 42087000 -227.692 -270.7 -28.2272 -442.761 305.484 -139.101 170.676 -87.5883 -311.206 PRESSAVG: 42087000 40.3944 12.0273 3.97343 12.0273 -19.0201 36.81 3.97343 36.81 -19.7434 GPRESSAVG: 42087000 40.0285 12.8697 5.01229 12.2439 -18.6026 38.2763 3.8619 36.7404 -20.0879 TIMING: 42087000 CPU: 31530, 0.00929897/step Wall: 31530, 0.00929897/step, 20.4397 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42087000 1862.2134 10311.6946 6883.1545 95.2971 -81313.3205 518.1227 0.0000 0.0000 24045.5768 -37597.2613 305.5743 -61642.8381 -37418.2094 307.1703 -98.1532 -77.8046 350424.9415 0.5436 0.4460 LDB: ============= START OF LOAD BALANCING ============== 31535.2 LDB: ============== END OF LOAD BALANCING =============== 31535.2 LDB: =============== DONE WITH MIGRATION ================ 31535.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31535.6 LDB: Largest compute 854 load 0.042031 is 12.8% of average load 0.329225 LDB: Average compute 0.011250 is 3.4% of average load 0.329225 LDB: TIME 31535.6 LOAD: AVG 0.329225 MAX 0.357761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31535.6 LOAD: AVG 0.329225 MAX 0.357761 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31535.6 LOAD: AVG 0.329225 MAX 0.347083 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31535.6 LDB: =============== DONE WITH MIGRATION ================ 31535.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42087500 -251.837 -427.898 -26.544 -427.898 -571.368 -13.279 -26.544 -13.279 179.091 GPRESSURE: 42087500 -66.1905 -406.016 103.499 -246.426 -508.282 299.402 18.8941 -178.733 47.9948 PRESSAVG: 42087500 -12.0385 -33.1683 73.377 -33.1683 6.32541 -9.2961 73.377 -9.2961 4.19151 GPRESSAVG: 42087500 -12.2008 -33.6175 73.5581 -32.6275 6.76698 -10.4507 72.8564 -7.78292 4.44099 TIMING: 42087500 CPU: 31534.6, 0.00936007/step Wall: 31534.6, 0.00936007/step, 20.5726 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42087500 1914.9292 10366.8759 6836.6098 96.2376 -81322.1415 479.7611 0.0000 0.0000 24387.4758 -37240.2522 309.9192 -61627.7280 -37061.5531 308.7846 -214.7047 -175.4924 349176.2558 -0.5072 -0.3309 PRESSURE: 42088000 -134.417 -282.906 34.4061 -282.906 -12.762 -169.96 34.4061 -169.96 127.773 GPRESSURE: 42088000 96.7212 -118.674 46.2415 -191.133 -74.8592 -150.984 43.4867 -206.748 49.0812 PRESSAVG: 42088000 76.8267 -41.6499 66.9541 -41.6499 -34.4455 -3.50788 66.9541 -3.50788 -28.4933 GPRESSAVG: 42088000 77.4815 -40.0833 66.1249 -41.8025 -33.2294 -3.50472 67.5632 -5.76093 -27.8301 TIMING: 42088000 CPU: 31539.3, 0.00940876/step Wall: 31539.3, 0.00940876/step, 20.6784 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42088000 1891.9695 10331.6010 6880.1648 109.3389 -81466.6247 531.2043 0.0000 0.0000 24301.3306 -37421.0156 308.8245 -61722.3462 -37241.4276 310.0360 -6.4688 23.6477 349226.7029 4.6293 5.4740 PRESSURE: 42088500 -89.9984 -109.957 -126.525 -109.957 -313.885 -7.261 -126.525 -7.261 -270.981 GPRESSURE: 42088500 -4.61444 -240.756 -185.779 -174.013 -261.884 -71.7071 105.337 -48.2673 -329.864 PRESSAVG: 42088500 -32.8064 -16.2688 42.3564 -16.2688 46.361 2.37911 42.3564 2.37911 0.121717 GPRESSAVG: 42088500 -32.3529 -17.7843 42.7155 -18.7321 47.4513 0.617287 42.7978 3.07386 -0.563239 TIMING: 42088500 CPU: 31544, 0.00925827/step Wall: 31544, 0.00925827/step, 20.3463 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42088500 1927.3810 10482.6860 6879.7126 94.4371 -81643.3087 665.8464 0.0000 0.0000 24411.5861 -37181.6596 310.2256 -61593.2456 -37016.4498 308.8128 -224.9549 -198.7873 348623.2787 4.5588 4.8450 LDB: ============= START OF LOAD BALANCING ============== 31550.1 LDB: ============== END OF LOAD BALANCING =============== 31550.1 LDB: =============== DONE WITH MIGRATION ================ 31550.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31550.5 LDB: Largest compute 3084 load 0.040603 is 12.3% of average load 0.328867 LDB: Average compute 0.011251 is 3.4% of average load 0.328867 LDB: TIME 31550.5 LOAD: AVG 0.328867 MAX 0.349992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31550.5 LOAD: AVG 0.328867 MAX 0.349992 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31550.5 LOAD: AVG 0.328867 MAX 0.34657 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31550.5 LDB: =============== DONE WITH MIGRATION ================ 31550.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42089000 -457.779 -181.732 21.0048 -181.732 81.3008 136.338 21.0048 136.338 -214.314 GPRESSURE: 42089000 -389.295 -254.498 67.5981 -39.9623 14.0612 -54.2292 147.422 64.4916 -194.065 PRESSAVG: 42089000 -45.5791 31.7109 14.6985 31.7109 6.13471 -70.981 14.6985 -70.981 -11.4007 GPRESSAVG: 42089000 -44.4888 31.4684 14.2538 31.742 5.16561 -71.6869 14.4041 -71.44 -11.8151 TIMING: 42089000 CPU: 31548.6, 0.00924993/step Wall: 31548.6, 0.00924993/step, 20.3267 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42089000 1924.9343 10487.3913 6854.3508 92.1948 -81485.9434 514.4021 0.0000 0.0000 24358.0820 -37254.5881 309.5457 -61612.6701 -37085.3613 310.1620 -196.9308 -189.7662 349139.7464 -16.9484 -17.0461 PRESSURE: 42089500 -218.241 -103.349 161.541 -103.349 -77.4938 407.876 161.541 407.876 -282.419 GPRESSURE: 42089500 -150.292 -351.673 101.552 -107.943 -128.151 349.704 131.206 409.104 -209.204 PRESSAVG: 42089500 -65.6431 -7.33697 -18.6239 -7.33697 16.7149 39.7099 -18.6239 39.7099 -4.78806 GPRESSAVG: 42089500 -67.0936 -7.77959 -18.7878 -6.11667 16.7652 41.2784 -19.9607 40.3888 -4.45462 TIMING: 42089500 CPU: 31553.3, 0.00930833/step Wall: 31553.3, 0.00930833/step, 20.4538 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42089500 1916.8184 10573.0259 6918.2485 88.5902 -81628.9368 696.7944 0.0000 0.0000 24296.7250 -37138.7344 308.7659 -61435.4594 -36964.8691 309.2230 -192.7180 -162.5491 349291.7774 -17.9054 -18.2610 WRITING COORDINATES TO DCD FILE AT STEP 42090000 WRITING COORDINATES TO RESTART FILE AT STEP 42090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42090000 -224.138 -42.0908 139.724 -42.0908 -326.017 274.327 139.724 274.327 -41.239 GPRESSURE: 42090000 -236.511 -167.769 -107.717 -28.4653 -183.444 291.527 107.885 192.25 -22.7167 PRESSAVG: 42090000 62.388 -43.4736 -20.3238 -43.4736 -46.9588 19.0631 -20.3238 19.0631 8.69514 GPRESSAVG: 42090000 64.249 -41.8388 -19.2099 -44.4682 -47.1634 19.1249 -17.7399 19.5778 8.35087 TIMING: 42090000 CPU: 31557.9, 0.00932906/step Wall: 31557.9, 0.00932906/step, 20.498 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42090000 1911.9995 10453.7578 6914.0570 91.5172 -81491.7246 556.4223 0.0000 0.0000 24626.8062 -36937.1646 312.9607 -61563.9708 -36752.6219 310.8599 -197.1314 -147.5572 349244.4087 8.0414 8.4788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42090000 PRESSURE: 42090500 544.044 -29.2431 -406.822 -29.2431 -247.11 8.98493 -406.822 8.98493 -255.515 GPRESSURE: 42090500 383.581 -29.9591 -446.875 -3.36133 0.296905 44.5027 -318.032 126.266 -221.604 PRESSAVG: 42090500 7.26365 33.8229 0.699488 33.8229 -45.7776 -30.0062 0.699488 -30.0062 -6.39766 GPRESSAVG: 42090500 4.9621 33.6291 2.00734 34.339 -45.9166 -28.7452 0.707894 -28.9739 -6.68237 TIMING: 42090500 CPU: 31562.6, 0.0092782/step Wall: 31562.6, 0.0092782/step, 20.385 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42090500 1868.8767 10471.6888 6902.0755 96.7601 -81426.5665 700.7499 0.0000 0.0000 24421.8372 -36964.5783 310.3559 -61386.4155 -36791.7753 310.9911 13.8061 54.0913 349847.4397 -14.9706 -15.8790 LDB: ============= START OF LOAD BALANCING ============== 31565 LDB: ============== END OF LOAD BALANCING =============== 31565 LDB: =============== DONE WITH MIGRATION ================ 31565 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31565.4 LDB: Largest compute 3084 load 0.040444 is 12.3% of average load 0.329557 LDB: Average compute 0.011255 is 3.4% of average load 0.329557 LDB: TIME 31565.4 LOAD: AVG 0.329557 MAX 0.349261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31565.4 LOAD: AVG 0.329557 MAX 0.349261 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31565.4 LOAD: AVG 0.329557 MAX 0.347389 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31565.4 LDB: =============== DONE WITH MIGRATION ================ 31565.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42091000 28.3228 -7.09443 -256.578 -7.09443 -181.927 194.901 -256.578 194.901 -280.668 GPRESSURE: 42091000 113.235 9.2624 -144.782 20.4374 -56.7492 133.445 -223.457 157.877 -379.579 PRESSAVG: 42091000 -39.1897 29.0198 -35.118 29.0198 9.66467 -63.6921 -35.118 -63.6921 -4.15295 GPRESSAVG: 42091000 -38.4404 29.4001 -33.9074 29.8509 10.1989 -64.8731 -34.8651 -64.8828 -4.54516 TIMING: 42091000 CPU: 31567.2, 0.00926176/step Wall: 31567.2, 0.00926176/step, 20.3476 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42091000 1876.7088 10605.5746 6889.6786 88.8021 -81625.4890 718.8345 0.0000 0.0000 24376.0782 -37069.8122 309.7744 -61445.8904 -36894.2881 311.0986 -144.7575 -107.6977 350500.6526 -11.2260 -10.9289 PRESSURE: 42091500 290.866 -38.075 166.03 -38.075 528.91 116.983 166.03 116.983 210.324 GPRESSURE: 42091500 366.084 -57.9598 198.889 9.97118 449.023 29.8527 91.0177 66.8815 281.829 PRESSAVG: 42091500 -31.123 14.4225 26.8745 14.4225 -0.0856901 64.6928 26.8745 64.6928 6.72134 GPRESSAVG: 42091500 -32.9347 13.2461 27.0012 13.9289 1.54831 64.4004 25.773 63.1598 5.71395 TIMING: 42091500 CPU: 31571.8, 0.00929791/step Wall: 31571.8, 0.00929791/step, 20.4257 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42091500 1845.6919 10456.9609 6860.4267 91.9169 -81791.9310 845.2767 0.0000 0.0000 24352.9959 -37338.6619 309.4810 -61691.6578 -37153.1015 310.7768 343.3668 365.6451 350261.9608 -8.1624 -8.5575 PRESSURE: 42092000 -333.764 -139.291 315.579 -139.291 -246.401 -140.944 315.579 -140.944 -255.258 GPRESSURE: 42092000 -263.149 -75.0325 273.8 -86.6369 -302.501 -86.2005 304.551 -45.0238 -226.659 PRESSAVG: 42092000 22.8646 41.0356 0.0171259 41.0356 -25.7191 14.6001 0.0171258 14.6001 -14.7157 GPRESSAVG: 42092000 21.7361 43.1418 -0.540475 40.1406 -26.0209 14.2993 2.93176 14.7602 -15.9149 TIMING: 42092000 CPU: 31576.5, 0.00930634/step Wall: 31576.5, 0.00930634/step, 20.4429 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42092000 1906.3142 10453.7025 6912.0324 95.0639 -81746.8605 674.6965 0.0000 0.0000 24455.0655 -37249.9855 310.7782 -61705.0510 -37086.3000 309.2957 -278.4744 -264.1030 350027.3881 -5.8567 -6.7332 LDB: ============= START OF LOAD BALANCING ============== 31579.9 LDB: ============== END OF LOAD BALANCING =============== 31579.9 LDB: =============== DONE WITH MIGRATION ================ 31579.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31580.3 LDB: Largest compute 3084 load 0.042217 is 12.9% of average load 0.328431 LDB: Average compute 0.011253 is 3.4% of average load 0.328431 LDB: TIME 31580.3 LOAD: AVG 0.328431 MAX 0.357879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31580.3 LOAD: AVG 0.328431 MAX 0.357879 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31580.3 LOAD: AVG 0.328431 MAX 0.346184 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31580.3 LDB: =============== DONE WITH MIGRATION ================ 31580.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42092500 213.28 29.2872 279.176 29.2872 65.5702 14.7785 279.176 14.7785 -333.508 GPRESSURE: 42092500 224.136 70.4627 197.173 158.479 98.1645 -41.4466 307.736 20.7833 -279.905 PRESSAVG: 42092500 -1.66037 22.9949 -6.53471 22.9949 43.1693 7.67954 -6.53471 7.67954 27.2233 GPRESSAVG: 42092500 -1.93676 23.0923 -5.25259 23.0656 40.4688 8.06946 -4.95323 5.93521 25.8924 TIMING: 42092500 CPU: 31581.1, 0.00929794/step Wall: 31581.1, 0.00929794/step, 20.4232 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42092500 1922.3065 10428.6182 6894.3829 94.0403 -81507.9718 689.2744 0.0000 0.0000 24225.7821 -37253.5674 307.8644 -61479.3495 -37074.2957 309.6092 -18.2191 14.1319 349798.4965 22.9107 21.4748 PRESSURE: 42093000 -257.846 69.1854 -269.503 69.1854 287.283 3.25305 -269.503 3.25305 -98.2616 GPRESSURE: 42093000 -379.05 234.517 -247.218 45.0469 402.306 -0.752311 -207.52 101.516 -22.185 PRESSAVG: 42093000 43.4232 -10.4044 5.71201 -10.4044 10.4092 -17.9414 5.71201 -17.9414 28.0808 GPRESSAVG: 42093000 44.3508 -11.4531 5.39818 -9.2013 10.8304 -17.7396 6.74743 -17.2053 26.8872 TIMING: 42093000 CPU: 31585.8, 0.00930231/step Wall: 31585.8, 0.00930231/step, 20.4315 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42093000 1925.7256 10497.9651 6887.2549 89.0490 -81123.8204 549.8163 0.0000 0.0000 24386.9711 -36787.0384 309.9128 -61174.0095 -36609.1546 310.6334 -22.9414 0.3567 350620.9189 27.3044 27.3561 PRESSURE: 42093500 75.5548 71.67 47.4644 71.67 -195.89 -191.58 47.4644 -191.58 -154.352 GPRESSURE: 42093500 87.6967 -34.4949 -122.4 194.717 -147.573 -126.57 57.1066 -215.096 -97.6919 PRESSAVG: 42093500 45.6218 -7.63411 62.0525 -7.63411 -7.52509 -21.9838 62.0525 -21.9838 21.6637 GPRESSAVG: 42093500 45.6659 -7.14824 63.4896 -7.63793 -6.95771 -21.9439 61.5882 -22.8341 21.4671 TIMING: 42093500 CPU: 31590.4, 0.00926001/step Wall: 31590.4, 0.00926001/step, 20.3373 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42093500 1937.5953 10387.1933 6916.5360 89.3936 -81593.4275 691.3491 0.0000 0.0000 24303.5628 -37267.7975 308.8528 -61571.3603 -37085.8968 311.1522 -91.5626 -52.5228 350124.3604 19.9201 20.0584 LDB: ============= START OF LOAD BALANCING ============== 31594.7 LDB: ============== END OF LOAD BALANCING =============== 31594.7 LDB: =============== DONE WITH MIGRATION ================ 31594.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31595.1 LDB: Largest compute 1338 load 0.043463 is 13.2% of average load 0.328117 LDB: Average compute 0.011235 is 3.4% of average load 0.328117 LDB: TIME 31595.1 LOAD: AVG 0.328117 MAX 0.352465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31595.1 LOAD: AVG 0.328117 MAX 0.352465 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31595.1 LOAD: AVG 0.328117 MAX 0.345867 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31595.1 LDB: =============== DONE WITH MIGRATION ================ 31595.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42094000 -28.3341 222.488 243.968 222.488 136.757 -359.274 243.968 -359.274 -70.4598 GPRESSURE: 42094000 -2.81931 129.166 255.461 188.414 162.347 -311.91 158.565 -344.573 -23.811 PRESSAVG: 42094000 53.6437 -63.6045 37.8219 -63.6045 19.7798 7.00971 37.8219 7.00971 -6.42804 GPRESSAVG: 42094000 53.1697 -64.9569 38.5051 -63.4494 18.4475 7.74701 37.3888 7.41247 -5.12392 TIMING: 42094000 CPU: 31595.1, 0.00929303/step Wall: 31595.1, 0.00929303/step, 20.4085 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42094000 1868.6578 10421.4219 6834.8814 93.5509 -81417.7634 619.9988 0.0000 0.0000 24261.9258 -37317.3269 308.3237 -61579.2527 -37144.7624 309.7610 12.6544 45.2390 350107.7988 22.3318 22.1644 PRESSURE: 42094500 709.652 -89.8132 -66.5416 -89.8132 78.6575 -238.887 -66.5416 -238.887 451.224 GPRESSURE: 42094500 665.948 7.98903 -162.538 -6.27028 168.378 -278.051 -196.479 -191.145 472.868 PRESSAVG: 42094500 -0.182864 6.89972 62.6021 6.89972 19.4217 11.6473 62.6021 11.6473 7.58225 GPRESSAVG: 42094500 -1.27535 8.15902 63.4772 4.70346 21.0469 11.0973 62.2985 11.0979 7.25743 TIMING: 42094500 CPU: 31599.7, 0.00924949/step Wall: 31599.7, 0.00924949/step, 20.3116 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42094500 1870.8526 10357.0138 6855.7924 92.7984 -81410.0526 639.0578 0.0000 0.0000 24299.0348 -37295.5029 308.7953 -61594.5378 -37116.9829 309.0497 413.1778 435.7315 350402.2934 8.9404 9.0097 WRITING COORDINATES TO DCD FILE AT STEP 42095000 WRITING COORDINATES TO RESTART FILE AT STEP 42095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42095000 -497.776 -107.334 -69.151 -107.334 146.672 -115.978 -69.151 -115.978 458.663 GPRESSURE: 42095000 -418.144 -35.7693 -153.367 -186.341 157.713 -182.161 43.8951 -397.387 508.407 PRESSAVG: 42095000 31.359 6.85846 41.6568 6.85846 1.8331 -55.6708 41.6568 -55.6708 -25.9573 GPRESSAVG: 42095000 30.7168 7.17048 41.702 7.82446 2.1766 -55.1231 40.0824 -55.1388 -26.901 TIMING: 42095000 CPU: 31604.3, 0.00930647/step Wall: 31604.3, 0.00930648/step, 20.4355 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42095000 1876.9768 10405.5350 6886.2233 95.9084 -81380.4149 615.5111 0.0000 0.0000 24311.8188 -37188.4416 308.9578 -61500.2604 -37011.9297 309.6952 35.8528 82.6586 350717.6443 2.4116 1.9974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42095000 LDB: ============= START OF LOAD BALANCING ============== 31609.6 LDB: ============== END OF LOAD BALANCING =============== 31609.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31609.6 LDB: ============= START OF LOAD BALANCING ============== 31610 LDB: Largest compute 454 load 0.044635 is 13.6% of average load 0.328972 LDB: Average compute 0.011214 is 3.4% of average load 0.328972 LDB: TIME 31610 LOAD: AVG 0.328972 MAX 0.351592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31610 LOAD: AVG 0.328972 MAX 0.351592 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31610 LOAD: AVG 0.328972 MAX 0.346622 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31610 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31610 PRESSURE: 42095500 101.747 14.0757 52.3359 14.0757 -79.4054 -0.628719 52.3359 -0.628719 -458.056 GPRESSURE: 42095500 93.5583 53.2326 116.196 -28.7749 -17.8535 77.0548 62.3002 108.786 -430.123 PRESSAVG: 42095500 66.282 -35.8241 23.981 -35.8241 -39.7153 -39.6466 23.981 -39.6466 4.61082 GPRESSAVG: 42095500 66.2877 -37.9391 22.4836 -35.1253 -40.9068 -39.6233 25.2496 -37.0542 3.94783 TIMING: 42095500 CPU: 31609, 0.00930684/step Wall: 31609, 0.00930684/step, 20.435 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42095500 1857.2761 10525.4231 6869.0756 91.0957 -81275.5972 611.6190 0.0000 0.0000 24529.4607 -36791.6470 311.7236 -61321.1077 -36616.4816 310.1929 -145.2382 -118.1394 352867.5577 10.3925 9.7762 PRESSURE: 42096000 157.612 -306.132 -34.1319 -306.132 152.206 -155.761 -34.1319 -155.761 135.723 GPRESSURE: 42096000 177.559 -160.642 3.78599 -175.399 307.416 -129.551 -106.139 -281.754 18.9149 PRESSAVG: 42096000 -27.4704 -41.1605 12.3005 -41.1605 -0.760831 -13.5727 12.3005 -13.5727 20.0804 GPRESSAVG: 42096000 -28.4659 -40.4312 10.351 -39.878 -1.41582 -13.2931 12.7624 -14.5972 20.4606 TIMING: 42096000 CPU: 31613.6, 0.00924237/step Wall: 31613.6, 0.00924237/step, 20.2921 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42096000 1905.2676 10441.6443 6885.1634 100.1188 -81417.3455 683.6043 0.0000 0.0000 24433.2783 -36968.2686 310.5013 -61401.5469 -36796.7355 310.7276 148.5136 167.9634 349062.3061 -2.7170 -3.1404 PRESSURE: 42096500 -67.7843 -388.645 -74.1182 -388.645 -429.126 139.8 -74.1182 139.8 255.987 GPRESSURE: 42096500 -105.036 -531.965 -225.373 -470.105 -274.77 121.513 -27.3809 -23.9205 211.743 PRESSAVG: 42096500 28.1689 -26.428 -14.4996 -26.428 -17.8717 -20.9298 -14.4996 -20.9298 0.711448 GPRESSAVG: 42096500 28.3021 -27.5295 -11.67 -25.426 -18.5729 -21.0774 -13.5532 -18.4717 2.49502 TIMING: 42096500 CPU: 31618.3, 0.0093037/step Wall: 31618.3, 0.0093037/step, 20.4255 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42096500 1888.5940 10568.3252 6845.4104 88.0118 -81336.2848 540.0209 0.0000 0.0000 24483.6235 -36922.2990 311.1411 -61405.9225 -36753.7551 310.7942 -80.3076 -56.0211 350443.9426 3.6695 4.0747 LDB: ============= START OF LOAD BALANCING ============== 31624.5 LDB: ============== END OF LOAD BALANCING =============== 31624.5 LDB: =============== DONE WITH MIGRATION ================ 31624.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31624.8 LDB: Largest compute 3083 load 0.043634 is 13.2% of average load 0.329582 LDB: Average compute 0.011265 is 3.4% of average load 0.329582 LDB: TIME 31624.8 LOAD: AVG 0.329582 MAX 0.36186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31624.9 LOAD: AVG 0.329582 MAX 0.36186 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31624.9 LOAD: AVG 0.329582 MAX 0.346946 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31624.9 LDB: =============== DONE WITH MIGRATION ================ 31624.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42097000 -201.036 -41.3949 -296.72 -41.3949 -18.874 -247.486 -296.72 -247.486 212.224 GPRESSURE: 42097000 5.25076 73.9819 -149.937 -168.297 -37.9462 -293.655 -442.727 -164.221 89.6668 PRESSAVG: 42097000 21.54 -7.46796 -58.4049 -7.46796 -5.76452 -51.8009 -58.4049 -51.8009 23.4656 GPRESSAVG: 42097000 22.6345 -9.14957 -57.7251 -7.52184 -4.34058 -51.0949 -61.0238 -52.1316 22.872 TIMING: 42097000 CPU: 31623, 0.0093597/step Wall: 31623, 0.0093597/step, 20.5471 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42097000 1891.8371 10444.9902 6872.0827 79.7044 -81349.4027 528.5072 0.0000 0.0000 24366.2723 -37166.0088 309.6498 -61532.2811 -36988.4882 310.7172 -2.5619 18.9905 349410.8383 13.0804 13.7220 PRESSURE: 42097500 -481.02 -312.032 464.996 -312.032 160.073 -160.224 464.996 -160.224 338.405 GPRESSURE: 42097500 -390.255 -381.379 416.537 -198.388 198.367 38.253 396.267 -168.303 270.366 PRESSAVG: 42097500 -50.6082 31.827 15.2179 31.827 71.1296 -24.1065 15.2179 -24.1065 -19.0018 GPRESSAVG: 42097500 -51.4415 31.7013 13.9656 30.4831 70.0957 -23.8604 16.1465 -23.1167 -18.5897 TIMING: 42097500 CPU: 31627.6, 0.00930616/step Wall: 31627.6, 0.00930616/step, 20.4283 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42097500 1874.9976 10348.0645 6862.5190 88.7073 -81403.3752 600.0063 0.0000 0.0000 24363.4706 -37265.6097 309.6142 -61629.0804 -37085.2496 309.5966 5.8191 26.1592 348767.0795 0.5065 0.0215 PRESSURE: 42098000 -505.747 -418.983 130.653 -418.983 -123.286 -156.365 130.653 -156.365 20.9392 GPRESSURE: 42098000 -397.881 -346.944 258.293 -230.982 -180.038 -129.414 174.118 -81.7219 41.9108 PRESSAVG: 42098000 -44.2111 6.56803 15.3419 6.56803 57.4179 -38.5735 15.3419 -38.5735 -28.8422 GPRESSAVG: 42098000 -45.9949 6.51918 14.0766 6.68506 56.2256 -38.0643 14.6154 -37.4919 -27.9341 TIMING: 42098000 CPU: 31632.3, 0.00931414/step Wall: 31632.3, 0.00931414/step, 20.4445 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42098000 1853.7515 10482.6726 6905.6465 87.7783 -81265.4449 590.9831 0.0000 0.0000 24151.4877 -37193.1251 306.9202 -61344.6128 -37020.7336 308.4972 -202.6977 -178.6692 352133.2613 -5.2118 -5.9012 PRESSURE: 42098500 -255.633 -233.772 188.125 -233.772 -239.639 295.246 188.125 295.246 -58.5937 GPRESSURE: 42098500 -52.7205 -98.8956 71.2267 -21.9433 -191.29 269.823 79.3011 132.27 -126.427 PRESSAVG: 42098500 -6.038 -18.4932 -41.8602 -18.4932 -18.3533 29.4264 -41.8602 29.4264 0.583853 GPRESSAVG: 42098500 -5.79047 -17.3664 -41.3602 -19.3806 -17.946 30.244 -40.8061 29.577 -2.14203 TIMING: 42098500 CPU: 31636.9, 0.00924689/step Wall: 31636.9, 0.00924689/step, 20.2956 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42098500 1833.9970 10421.9310 6878.1507 99.1704 -81436.1212 745.3005 0.0000 0.0000 24566.8503 -36890.7213 312.1987 -61457.5716 -36709.1587 309.7927 -184.6217 -123.4792 351484.6577 -7.9358 -8.6262 LDB: ============= START OF LOAD BALANCING ============== 31639.3 LDB: ============== END OF LOAD BALANCING =============== 31639.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31639.4 LDB: ============= START OF LOAD BALANCING ============== 31639.7 LDB: Largest compute 454 load 0.045242 is 13.8% of average load 0.328215 LDB: Average compute 0.011218 is 3.4% of average load 0.328215 LDB: TIME 31639.7 LOAD: AVG 0.328215 MAX 0.353199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31639.7 LOAD: AVG 0.328215 MAX 0.353199 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31639.7 LOAD: AVG 0.328215 MAX 0.345341 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31639.7 LDB: =============== DONE WITH MIGRATION ================ 31639.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42099000 -528.658 142.789 -218.733 142.789 267.421 -304.775 -218.733 -304.775 206.675 GPRESSURE: 42099000 -431.253 65.4256 -46.8925 181.407 309.079 -362.973 -193.971 -138.452 211.673 PRESSAVG: 42099000 36.3438 -56.0858 -15.2128 -56.0858 -26.6972 6.37624 -15.2128 6.37624 13.788 GPRESSAVG: 42099000 38.5868 -56.7591 -14.9147 -57.2561 -26.6625 3.78987 -14.8638 6.16799 12.2465 TIMING: 42099000 CPU: 31641.5, 0.00930656/step Wall: 31641.5, 0.00930656/step, 20.4253 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42099000 1896.9795 10244.9530 6924.1079 103.8359 -81803.7976 905.1565 0.0000 0.0000 24540.6189 -37188.1458 311.8654 -61728.7647 -36997.8476 310.2721 -18.1870 29.8330 349549.9591 7.8115 8.0569 PRESSURE: 42099500 -2.38681 -97.5609 274.437 -97.5609 136.815 304.888 274.437 304.888 355.007 GPRESSURE: 42099500 -77.2118 -188.743 40.0472 8.50527 196.606 341.864 142.268 301.025 447.34 PRESSAVG: 42099500 60.6981 -57.5951 -26.1995 -57.5951 -19.6675 7.76384 -26.1995 7.76384 28.5707 GPRESSAVG: 42099500 60.4334 -57.1247 -27.5553 -58.0342 -19.7698 9.59968 -25.2269 6.69146 29.5434 TIMING: 42099500 CPU: 31646.2, 0.0092622/step Wall: 31646.2, 0.00926219/step, 20.3267 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42099500 1926.9671 10395.7623 6881.7615 98.6732 -81312.0002 572.8969 0.0000 0.0000 24424.8013 -37011.1379 310.3936 -61435.9392 -36817.5209 309.9469 163.1451 188.9114 349156.9171 23.2004 23.4023 WRITING COORDINATES TO DCD FILE AT STEP 42100000 WRITING COORDINATES TO RESTART FILE AT STEP 42100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100000 -669.093 195.523 -146.522 195.523 -282.431 353.988 -146.522 353.988 -6.73119 GPRESSURE: 42100000 -549.029 264.855 -41.997 114.43 -419.204 340.705 -200.56 343.543 72.3248 PRESSAVG: 42100000 18.4828 -29.0365 7.40943 -29.0365 26.7364 -55.9457 7.40943 -55.9457 -5.5519 GPRESSAVG: 42100000 19.2989 -29.0309 7.70909 -28.3602 26.8596 -57.8344 6.45274 -55.0552 -4.20428 TIMING: 42100000 CPU: 31650.8, 0.00930715/step Wall: 31650.8, 0.00930715/step, 20.424 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42100000 1933.7605 10407.5176 6905.1301 96.4589 -81112.2367 379.4022 0.0000 0.0000 24456.9539 -36933.0135 310.8022 -61389.9674 -36764.1554 310.7787 -319.4184 -298.6360 350658.8751 13.2224 13.9848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42100000 LDB: ============= START OF LOAD BALANCING ============== 31654.2 LDB: ============== END OF LOAD BALANCING =============== 31654.2 LDB: =============== DONE WITH MIGRATION ================ 31654.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31654.6 LDB: Largest compute 502 load 0.042487 is 12.9% of average load 0.328467 LDB: Average compute 0.011239 is 3.4% of average load 0.328467 LDB: TIME 31654.6 LOAD: AVG 0.328467 MAX 0.350754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31654.6 LOAD: AVG 0.328467 MAX 0.350754 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31654.6 LOAD: AVG 0.328467 MAX 0.345849 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31654.6 LDB: =============== DONE WITH MIGRATION ================ 31654.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42100500 40.0821 -408.072 -202.905 -408.072 -208.177 -265.846 -202.905 -265.846 6.21457 GPRESSURE: 42100500 -35.5729 -438.367 -141.563 -391.813 5.83728 -277.241 -219.107 -227.292 -41.3181 PRESSAVG: 42100500 -18.5986 -58.3757 -54.9571 -58.3757 22.9289 1.93775 -54.9571 1.93775 9.85198 GPRESSAVG: 42100500 -20.2683 -54.7461 -56.2397 -59.916 23.0059 2.03181 -54.6972 2.16406 10.0057 TIMING: 42100500 CPU: 31655.5, 0.00926544/step Wall: 31655.5, 0.00926544/step, 20.3312 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42100500 1896.5000 10532.4468 6905.4314 82.6683 -81194.0578 637.4024 0.0000 0.0000 24511.7325 -36627.8764 311.4983 -61139.6089 -36450.4830 311.4239 -53.9600 -23.6846 351478.4962 4.7274 4.2478 PRESSURE: 42101000 -228.467 -37.8862 62.5615 -37.8862 119.207 54.0185 62.5615 54.0185 -117.155 GPRESSURE: 42101000 -276.45 106.402 70.4426 -47.8075 18.8739 301.313 193.719 -57.0485 27.5031 PRESSAVG: 42101000 5.34873 -12.9735 23.3586 -12.9735 27.2007 -9.84788 23.3586 -9.84788 22.0178 GPRESSAVG: 42101000 5.5264 -14.2208 23.3399 -13.6179 27.2636 -11.3665 23.8484 -9.93153 20.4843 TIMING: 42101000 CPU: 31660.1, 0.00923352/step Wall: 31660.1, 0.00923352/step, 20.2599 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42101000 1941.2333 10315.5299 6885.1368 99.1492 -81436.9943 620.8495 0.0000 0.0000 24763.2722 -36811.8234 314.6949 -61575.0955 -36627.7074 311.7442 -75.4717 -76.6910 350309.5297 18.1891 17.7581 PRESSURE: 42101500 -286.205 164.652 -124.649 164.652 34.9816 69.4657 -124.649 69.4657 129.879 GPRESSURE: 42101500 -162.648 94.3961 -58.7494 -0.205043 -102.431 135.429 -208.759 -0.000577424 306.155 PRESSAVG: 42101500 -5.6193 -69.3561 3.2198 -69.3561 6.12991 -29.9831 3.2198 -29.9831 -11.3393 GPRESSAVG: 42101500 -6.32934 -68.3776 3.79964 -67.5624 5.09449 -28.8691 2.72861 -32.1756 -11.39 TIMING: 42101500 CPU: 31664.7, 0.00923293/step Wall: 31664.7, 0.00923293/step, 20.2573 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42101500 1908.0777 10625.2686 6901.2610 101.4390 -81302.0069 389.4622 0.0000 0.0000 24591.3112 -36785.1872 312.5096 -61376.4984 -36604.9777 311.1534 -40.4484 13.6922 349803.3474 -3.6096 -4.2083 LDB: ============= START OF LOAD BALANCING ============== 31669 LDB: ============== END OF LOAD BALANCING =============== 31669 LDB: =============== DONE WITH MIGRATION ================ 31669 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31669.4 LDB: Largest compute 798 load 0.040531 is 12.3% of average load 0.329701 LDB: Average compute 0.011276 is 3.4% of average load 0.329701 LDB: TIME 31669.4 LOAD: AVG 0.329701 MAX 0.356363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31669.4 LOAD: AVG 0.329701 MAX 0.356363 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31669.4 LOAD: AVG 0.329701 MAX 0.347515 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31669.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31669.4 PRESSURE: 42102000 -218.116 -248.88 -95.4621 -248.88 271.505 12.2766 -95.4621 12.2766 -74.4005 GPRESSURE: 42102000 -15.8809 -153.07 -56.0406 -119.558 133.385 90.8871 -123.817 -88.4996 -26.6337 PRESSAVG: 42102000 -41.366 -40.0256 -28.9145 -40.0256 53.4555 -73.9617 -28.9145 -73.9617 17.0022 GPRESSAVG: 42102000 -42.1109 -41.1884 -29.6809 -41.0649 52.0206 -73.907 -29.5085 -74.5681 17.6026 TIMING: 42102000 CPU: 31669.3, 0.00923915/step Wall: 31669.3, 0.00923915/step, 20.2697 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42102000 1890.6222 10503.4189 6920.9922 94.4893 -81263.3819 551.6426 0.0000 0.0000 24581.8936 -36720.3231 312.3899 -61302.2167 -36540.6291 311.7647 -7.0036 30.2903 351224.8955 9.6972 9.1707 PRESSURE: 42102500 235.128 124.381 -138.567 124.381 211.749 278.629 -138.567 278.629 130.351 GPRESSURE: 42102500 178.721 201.299 -158.464 216.951 166.038 211.559 -11.1738 416.401 252.183 PRESSAVG: 42102500 33.9093 2.18817 -14.4177 2.18817 -49.4207 2.98418 -14.4177 2.98418 24.7513 GPRESSAVG: 42102500 33.0673 1.8225 -15.9313 0.764211 -50.5503 3.91359 -14.8504 1.45902 26.1946 TIMING: 42102500 CPU: 31673.9, 0.00923873/step Wall: 31673.9, 0.00923873/step, 20.2675 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42102500 1865.4689 10606.9211 6954.2692 97.4316 -81034.8282 373.5347 0.0000 0.0000 24492.8460 -36644.3566 311.2583 -61137.2027 -36465.5639 311.9334 192.4092 198.9807 350314.9790 3.0800 2.9039 PRESSURE: 42103000 73.2177 -48.0645 221.883 -48.0645 -424.454 -4.87732 221.883 -4.87732 16.3026 GPRESSURE: 42103000 -90.6106 -173.528 54.6013 51.6268 -325.636 57.0167 454.181 10.4575 104.578 PRESSAVG: 42103000 -30.1434 -34.2641 26.179 -34.2641 31.5311 -20.2006 26.179 -20.2006 -20.9215 GPRESSAVG: 42103000 -30.7262 -34.3066 26.8728 -33.8225 31.8418 -22.4601 25.7765 -19.4745 -21.5018 TIMING: 42103000 CPU: 31678.6, 0.00926827/step Wall: 31678.6, 0.00926827/step, 20.331 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42103000 1875.0026 10407.4221 6974.6238 80.7427 -81072.7387 301.6369 0.0000 0.0000 24251.2844 -37182.0262 308.1885 -61433.3106 -37001.0377 311.1113 -111.6445 -103.8896 350663.2709 -6.5113 -6.7954 LDB: ============= START OF LOAD BALANCING ============== 31683.8 LDB: ============== END OF LOAD BALANCING =============== 31683.8 LDB: =============== DONE WITH MIGRATION ================ 31683.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31684.2 LDB: Largest compute 502 load 0.043661 is 13.3% of average load 0.329271 LDB: Average compute 0.011274 is 3.4% of average load 0.329271 LDB: TIME 31684.2 LOAD: AVG 0.329271 MAX 0.352313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31684.2 LOAD: AVG 0.329271 MAX 0.352313 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31684.2 LOAD: AVG 0.329271 MAX 0.346725 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31684.2 LDB: =============== DONE WITH MIGRATION ================ 31684.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42103500 21.9524 102.89 166.192 102.89 -148.117 36.396 166.192 36.396 431.308 GPRESSURE: 42103500 256.554 175.999 134.871 55.1647 -166.881 90.5112 269.207 33.5124 329.699 PRESSAVG: 42103500 -62.0346 -56.8587 41.6842 -56.8587 41.3043 52.6915 41.6842 52.6915 5.60409 GPRESSAVG: 42103500 -60.546 -57.551 41.5107 -55.7138 38.6891 54.8592 42.0534 50.812 6.53873 TIMING: 42103500 CPU: 31683.2, 0.00929737/step Wall: 31683.2, 0.00929737/step, 20.3935 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42103500 1926.2301 10514.0370 6978.8360 82.1564 -81314.3833 597.1889 0.0000 0.0000 24371.3685 -36844.5665 309.7145 -61215.9349 -36671.0099 309.5723 101.7142 139.7907 350080.1768 -5.0420 -5.1061 PRESSURE: 42104000 -20.3553 46.3012 321.619 46.3012 -200.393 179.787 321.619 179.787 -52.9599 GPRESSURE: 42104000 35.2587 9.78147 432.788 29.1122 -165.455 201.058 138.632 4.91008 -90.4663 PRESSAVG: 42104000 -29.2019 9.68731 -25.4726 9.68731 -22.8539 70.2425 -25.4726 70.2425 -1.69156 GPRESSAVG: 42104000 -28.4881 12.128 -22.6621 10.2564 -22.8341 68.1468 -26.3223 69.6279 -2.84794 TIMING: 42104000 CPU: 31687.9, 0.00927612/step Wall: 31687.9, 0.00927612/step, 20.3456 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42104000 1972.4060 10534.6281 6977.5243 90.3253 -80937.6124 341.2696 0.0000 0.0000 24412.4609 -36608.9983 310.2367 -61021.4592 -36436.9133 311.2792 -91.2360 -73.5543 350880.4094 -17.9158 -18.0567 PRESSURE: 42104500 -289.807 282.276 -54.5178 282.276 181.439 54.8514 -54.5178 54.8514 247.669 GPRESSURE: 42104500 -216.163 188.239 -108.329 139.784 82.5763 39.1049 -74.2317 -144.551 299.777 PRESSAVG: 42104500 1.52479 -17.3383 -43.8625 -17.3383 -20.7997 54.4521 -43.8625 54.4521 -0.342813 GPRESSAVG: 42104500 0.818659 -16.3553 -45.3109 -14.9158 -20.0768 56.0827 -41.4816 56.7715 -0.227134 TIMING: 42104500 CPU: 31692.5, 0.00927671/step Wall: 31692.5, 0.00927671/step, 20.3456 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42104500 1927.6400 10593.7635 6922.3667 81.2408 -81023.3883 514.6440 0.0000 0.0000 24332.2256 -36651.5078 309.2171 -60983.7334 -36476.1202 312.2607 46.4335 55.3966 351724.7809 -6.5392 -6.4951 LDB: ============= START OF LOAD BALANCING ============== 31698.7 LDB: ============== END OF LOAD BALANCING =============== 31698.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31698.7 LDB: ============= START OF LOAD BALANCING ============== 31699 LDB: Largest compute 1118 load 0.041430 is 12.6% of average load 0.328855 LDB: Average compute 0.011273 is 3.4% of average load 0.328855 LDB: TIME 31699 LOAD: AVG 0.328855 MAX 0.355488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31699 LOAD: AVG 0.328855 MAX 0.355488 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31699.1 LOAD: AVG 0.328855 MAX 0.346397 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31699.1 LDB: =============== DONE WITH MIGRATION ================ 31699.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42105000 WRITING COORDINATES TO RESTART FILE AT STEP 42105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42105000 273.69 129.174 -305.525 129.174 358.573 -152.322 -305.525 -152.322 443.953 GPRESSURE: 42105000 414.446 -104.35 -350.212 56.4151 310.276 -111.038 -183.449 -183.784 407.405 PRESSAVG: 42105000 21.3233 -33.5208 -23.6067 -33.5208 5.99269 42.2611 -23.6067 42.2611 -29.1112 GPRESSAVG: 42105000 21.7393 -34.661 -24.9394 -32.9178 6.133 41.2828 -23.5123 41.0958 -29.2618 TIMING: 42105000 CPU: 31697.2, 0.00934378/step Wall: 31697.2, 0.00934378/step, 20.4914 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42105000 1941.3420 10487.7065 6899.7841 85.7820 -81594.0890 800.0063 0.0000 0.0000 24605.5898 -36773.8783 312.6910 -61379.4681 -36594.0806 312.0946 358.7386 377.3756 349176.3496 -0.5984 -0.4632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42105000 PRESSURE: 42105500 83.7037 79.1653 -219.594 79.1653 804.179 46.587 -219.594 46.587 -549.641 GPRESSURE: 42105500 -1.51678 169.023 12.3945 18.5164 824.713 214.48 -96.4209 -14.6396 -424.356 PRESSAVG: 42105500 -22.9954 -21.4028 -10.2385 -21.4028 53.5888 -31.0612 -10.2385 -31.0612 20.1895 GPRESSAVG: 42105500 -25.5951 -19.6933 -8.20092 -21.2573 56.0107 -30.8367 -8.7524 -31.2811 20.2525 TIMING: 42105500 CPU: 31701.8, 0.00928587/step Wall: 31701.8, 0.00928587/step, 20.3631 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42105500 1901.8789 10523.8814 6922.3775 91.2044 -81240.3099 460.4590 0.0000 0.0000 24789.6402 -36550.8685 315.0300 -61340.5087 -36374.7097 312.4193 112.7473 132.9466 349827.0292 16.9276 16.8893 PRESSURE: 42106000 589.767 -231.707 -183.602 -231.707 -159.989 -67.2793 -183.602 -67.2793 259.762 GPRESSURE: 42106000 674.94 -211.095 6.49522 -25.1475 -200.785 73.1432 -443.53 -44.8386 220.475 PRESSAVG: 42106000 9.30027 -22.2607 -3.57591 -22.2607 1.17648 80.1382 -3.57591 80.1382 8.62918 GPRESSAVG: 42106000 10.4385 -21.9434 -3.02256 -19.4931 0.770005 81.5833 -5.50578 77.6896 8.04234 TIMING: 42106000 CPU: 31706.5, 0.00929179/step Wall: 31706.5, 0.00929179/step, 20.3748 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42106000 2011.8567 10556.0953 6869.7893 95.9302 -81293.7112 596.3120 0.0000 0.0000 24492.6926 -36671.0352 311.2563 -61163.7278 -36490.9660 312.6507 229.8466 231.5437 349149.6304 6.3686 6.4170 PRESSURE: 42106500 -161.054 376.067 -114.314 376.067 -76.6403 24.2322 -114.314 24.2322 -452.468 GPRESSURE: 42106500 -182.679 153.469 -163.326 153.276 9.20038 -8.92297 -201.093 53.6374 -391.422 PRESSAVG: 42106500 -15.1804 7.61663 19.0614 7.61663 26.8061 60.245 19.0614 60.245 17.9338 GPRESSAVG: 42106500 -14.6861 7.66386 18.6295 5.99925 27.9947 59.3158 21.355 61.6011 17.3621 TIMING: 42106500 CPU: 31711.1, 0.00923801/step Wall: 31711.1, 0.00923801/step, 20.2556 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42106500 1945.2292 10456.1639 6868.5064 95.3223 -81550.8079 605.8373 0.0000 0.0000 24413.3310 -37166.4179 310.2478 -61579.7489 -36991.5082 311.7509 -230.0542 -188.3003 349595.3467 9.8531 10.2236 LDB: ============= START OF LOAD BALANCING ============== 31713.5 LDB: ============== END OF LOAD BALANCING =============== 31713.5 LDB: =============== DONE WITH MIGRATION ================ 31713.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31713.9 LDB: Largest compute 3084 load 0.046837 is 14.2% of average load 0.329608 LDB: Average compute 0.011272 is 3.4% of average load 0.329608 LDB: TIME 31713.9 LOAD: AVG 0.329608 MAX 0.351721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31713.9 LOAD: AVG 0.329608 MAX 0.351721 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31713.9 LOAD: AVG 0.329608 MAX 0.347428 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31713.9 LDB: =============== DONE WITH MIGRATION ================ 31713.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42107000 48.1735 -216.453 314.513 -216.453 139.748 235.241 314.513 235.241 203.811 GPRESSURE: 42107000 152.649 -322.662 482.393 -341.128 101.913 305.045 221.505 154.417 210.188 PRESSAVG: 42107000 -68.404 -9.26599 6.83284 -9.26599 73.6752 -35.5292 6.83284 -35.5292 11.2361 GPRESSAVG: 42107000 -67.7094 -8.88779 6.7005 -10.5813 75.3539 -36.0124 9.39828 -34.2548 10.7311 TIMING: 42107000 CPU: 31715.7, 0.00929423/step Wall: 31715.7, 0.00929423/step, 20.3776 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42107000 1924.9846 10495.7702 6906.9800 96.0085 -81483.9161 474.2571 0.0000 0.0000 24546.4249 -37039.4908 311.9392 -61585.9157 -36854.7485 310.6264 130.5774 154.9165 349387.3800 5.5024 6.1252 PRESSURE: 42107500 -100.006 -200.118 -52.6261 -200.118 -390.67 -59.2382 -52.6261 -59.2382 361.828 GPRESSURE: 42107500 61.4997 -60.3003 -21.9073 -170.426 -389.019 -87.4547 13.2369 -280.811 256.945 PRESSAVG: 42107500 -3.37524 24.1613 38.4734 24.1613 5.70804 73.1848 38.4734 73.1848 -9.7972 GPRESSAVG: 42107500 -2.15888 24.6294 37.4526 26.1418 5.40217 75.1132 39.0976 73.0262 -10.0878 TIMING: 42107500 CPU: 31720.3, 0.00924957/step Wall: 31720.3, 0.00924957/step, 20.2784 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42107500 1926.9064 10514.3998 6925.6280 85.4053 -81460.7089 512.9273 0.0000 0.0000 24257.5304 -37237.9118 308.2679 -61495.4422 -37062.2232 310.8443 -42.9496 -23.5249 350938.3096 -2.4881 -2.2815 PRESSURE: 42108000 646.92 221.48 67.977 221.48 2.06716 -128.69 67.977 -128.69 118.219 GPRESSURE: 42108000 708.371 235.529 70.6734 306.25 -18.4653 25.1404 72.0315 -221.304 199.331 PRESSAVG: 42108000 13.2665 -6.49578 19.242 -6.49578 -13.645 -30.5466 19.242 -30.5466 26.1332 GPRESSAVG: 42108000 11.966 -6.61243 19.1403 -4.97088 -13.4369 -29.7456 14.5566 -32.1073 26.1452 TIMING: 42108000 CPU: 31724.9, 0.00919377/step Wall: 31724.9, 0.00919377/step, 20.1548 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42108000 1929.9440 10404.7285 6845.3339 82.4998 -81551.9164 601.4664 0.0000 0.0000 24304.7839 -37383.1600 308.8684 -61687.9439 -37216.6806 309.4651 255.7354 296.4123 350375.1226 8.5849 8.2248 LDB: ============= START OF LOAD BALANCING ============== 31728.3 LDB: ============== END OF LOAD BALANCING =============== 31728.3 LDB: =============== DONE WITH MIGRATION ================ 31728.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31728.7 LDB: Largest compute 3083 load 0.045855 is 14.0% of average load 0.328533 LDB: Average compute 0.011233 is 3.4% of average load 0.328533 LDB: TIME 31728.7 LOAD: AVG 0.328533 MAX 0.356086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31728.7 LOAD: AVG 0.328533 MAX 0.356086 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31728.7 LOAD: AVG 0.328533 MAX 0.346078 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31728.7 LDB: =============== DONE WITH MIGRATION ================ 31728.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42108500 -175.378 -352.099 504.416 -352.099 41.1797 18.2713 504.416 18.2713 241.804 GPRESSURE: 42108500 -145.592 -304.959 350.23 -173.853 -124.155 -3.25869 418.616 -128.646 366.315 PRESSAVG: 42108500 -5.63298 11.6102 13.1804 11.6102 16.4595 -31.0714 13.1804 -31.0714 -13.7055 GPRESSAVG: 42108500 -3.70006 11.3519 14.5416 8.51739 16.4415 -29.3454 12.3284 -32.2304 -15.497 TIMING: 42108500 CPU: 31729.6, 0.00928299/step Wall: 31729.6, 0.00928299/step, 20.3491 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42108500 1926.7571 10328.6833 6904.1668 83.1705 -81379.0879 444.5680 0.0000 0.0000 24375.1192 -37316.6231 309.7622 -61691.7423 -37125.5508 308.9906 35.8686 32.1896 351181.0440 -0.9597 -0.9185 PRESSURE: 42109000 -68.5814 136.115 62.7948 136.115 -39.7969 396.022 62.7948 396.022 424.85 GPRESSURE: 42109000 24.1011 159.121 99.687 66.346 -44.7663 216.033 159.451 183.632 467.625 PRESSAVG: 42109000 -63.1908 -50.5609 2.33262 -50.5609 13.8073 51.2584 2.33262 51.2584 -2.58942 GPRESSAVG: 42109000 -63.2704 -50.0987 -1.46467 -49.714 15.0107 50.7423 2.50238 51.6295 -1.46158 TIMING: 42109000 CPU: 31734.2, 0.00929686/step Wall: 31734.2, 0.00929686/step, 20.3782 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42109000 1880.2540 10313.5809 6864.4610 85.4686 -81425.3276 623.1515 0.0000 0.0000 24552.8102 -37105.6014 312.0203 -61658.4116 -36917.8444 309.9777 105.4907 148.9867 350887.4857 -17.3243 -16.5738 PRESSURE: 42109500 309.476 170.109 -164.011 170.109 -235.254 -61.296 -164.011 -61.296 -559.865 GPRESSURE: 42109500 93.7802 249.628 -298.558 301.443 -42.5163 -85.5966 60.377 2.08244 -509.841 PRESSAVG: 42109500 -31.4491 -13.6067 35.8019 -13.6067 16.6782 -14.8711 35.8019 -14.8711 -7.71812 GPRESSAVG: 42109500 -32.2382 -12.7796 35.4424 -13.968 16.916 -13.766 33.3522 -15.5273 -8.0349 TIMING: 42109500 CPU: 31738.9, 0.009288/step Wall: 31738.9, 0.009288/step, 20.3575 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42109500 1885.5061 10476.1950 6911.2794 75.9220 -81510.8540 533.9575 0.0000 0.0000 24314.7946 -37313.1993 308.9956 -61627.9940 -37137.1099 310.1495 -161.8809 -152.8592 350194.4302 -7.4963 -7.7857 LDB: ============= START OF LOAD BALANCING ============== 31743.2 LDB: ============== END OF LOAD BALANCING =============== 31743.2 LDB: =============== DONE WITH MIGRATION ================ 31743.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31743.6 LDB: Largest compute 454 load 0.041598 is 12.6% of average load 0.329610 LDB: Average compute 0.011245 is 3.4% of average load 0.329610 LDB: TIME 31743.6 LOAD: AVG 0.32961 MAX 0.357667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31743.6 LOAD: AVG 0.32961 MAX 0.357667 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31743.6 LOAD: AVG 0.32961 MAX 0.347444 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31743.6 LDB: =============== DONE WITH MIGRATION ================ 31743.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42110000 WRITING COORDINATES TO RESTART FILE AT STEP 42110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42110000 89.9957 -88.7318 133.585 -88.7318 470.595 -267.916 133.585 -267.916 -677.046 GPRESSURE: 42110000 79.2302 -151.449 43.9242 -164.748 472.886 -354.881 95.0174 -160.56 -585.725 PRESSAVG: 42110000 -29.5217 19.6598 28.6909 19.6598 9.90028 27.1572 28.6909 27.1572 13.7366 GPRESSAVG: 42110000 -28.7042 17.7163 27.7586 20.9315 10.07 28.3501 29.0389 28.6139 13.4543 TIMING: 42110000 CPU: 31743.5, 0.00933026/step Wall: 31743.5, 0.00933026/step, 20.4488 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42110000 1903.7965 10522.0354 6945.8856 84.3109 -81258.7904 501.7024 0.0000 0.0000 24351.4349 -36949.6247 309.4612 -61301.0596 -36773.4248 310.5699 -38.8185 -11.2029 349244.7029 -1.9616 -1.7266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42110000 PRESSURE: 42110500 -136.052 87.4704 -43.0385 87.4704 256.686 -126.532 -43.0385 -126.532 446.377 GPRESSURE: 42110500 -106.692 115.993 -102.933 126.123 319.775 -208.915 116.855 -130.631 424.336 PRESSAVG: 42110500 -47.37 -9.37374 8.129 -9.37374 32.8096 15.5981 8.129 15.5981 18.0175 GPRESSAVG: 42110500 -48.5285 -10.2661 8.73898 -9.9187 34.8473 15.9411 8.61152 16.9879 17.444 TIMING: 42110500 CPU: 31748.2, 0.00930754/step Wall: 31748.2, 0.00930754/step, 20.3977 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42110500 1991.6821 10427.2132 6856.5273 98.1223 -81351.9132 714.4789 0.0000 0.0000 24412.4324 -36851.4570 310.2364 -61263.8894 -36675.2565 311.9034 189.0035 212.4730 350475.1218 1.1524 1.2543 PRESSURE: 42111000 -193.281 294.685 71.061 294.685 681.932 140.26 71.061 140.26 322.859 GPRESSURE: 42111000 -227.485 420.669 78.2239 354.873 580.533 192.798 130.281 126.216 495.962 PRESSAVG: 42111000 -65.9423 22.2084 28.0141 22.2084 76.4773 -22.6318 28.0141 -22.6318 -5.07927 GPRESSAVG: 42111000 -66.9258 22.4186 27.7396 22.5355 75.2985 -22.8734 26.7263 -21.2367 -4.34442 TIMING: 42111000 CPU: 31752.9, 0.00937539/step Wall: 31752.9, 0.00937539/step, 20.5451 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42111000 1893.2976 10388.2974 6976.7558 84.8951 -81425.4500 661.4695 0.0000 0.0000 24470.5628 -36950.1718 310.9751 -61420.7346 -36762.1645 312.0804 270.5033 283.0033 351060.8140 1.8186 1.3428 LDB: ============= START OF LOAD BALANCING ============== 31758.1 LDB: ============== END OF LOAD BALANCING =============== 31758.1 LDB: =============== DONE WITH MIGRATION ================ 31758.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31758.5 LDB: Largest compute 454 load 0.042749 is 13.0% of average load 0.328141 LDB: Average compute 0.011218 is 3.4% of average load 0.328141 LDB: TIME 31758.5 LOAD: AVG 0.328141 MAX 0.350181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31758.5 LOAD: AVG 0.328141 MAX 0.350181 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31758.5 LOAD: AVG 0.328141 MAX 0.345774 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31758.5 LDB: =============== DONE WITH MIGRATION ================ 31758.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42111500 -143.824 -277.876 171.14 -277.876 -23.9827 183.032 171.14 183.032 -134.349 GPRESSURE: 42111500 -20.382 -191.74 171.753 -81.7156 -130.999 282.583 104.707 78.8068 -84.6052 PRESSAVG: 42111500 -6.49865 26.5146 38.6834 26.5146 34.2638 22.7857 38.6834 22.7857 -18.2801 GPRESSAVG: 42111500 -7.98421 28.9362 37.6401 25.6384 34.4155 21.8109 39.4955 22.5118 -16.9667 TIMING: 42111500 CPU: 31757.5, 0.00932103/step Wall: 31757.5, 0.00932103/step, 20.4247 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42111500 1957.0834 10241.1127 6922.9233 97.0853 -81638.6720 770.1127 0.0000 0.0000 24542.7625 -37107.5921 311.8926 -61650.3545 -36934.0875 310.6402 -100.7183 -78.6622 350750.1944 3.1617 3.1549 PRESSURE: 42112000 -556.523 -229.972 92.3286 -229.972 -547.887 212.048 92.3286 212.048 365.99 GPRESSURE: 42112000 -463.812 -62.0989 257.87 -143.177 -482.54 197.197 8.57616 190.377 310.036 PRESSAVG: 42112000 -52.0505 -43.2302 -40.9906 -43.2302 39.2773 2.06048 -40.9906 2.06048 5.60419 GPRESSAVG: 42112000 -50.785 -45.0319 -41.427 -43.0876 38.9659 1.73001 -43.2649 1.47794 5.54012 TIMING: 42112000 CPU: 31762.2, 0.00924026/step Wall: 31762.2, 0.00924026/step, 20.2464 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42112000 1918.3929 10453.8160 6888.4992 91.9268 -81469.4307 556.0240 0.0000 0.0000 24532.4115 -37028.3603 311.7611 -61560.7717 -36845.9554 310.3215 -246.1399 -212.1054 351112.4471 -2.3897 -2.0930 PRESSURE: 42112500 280.01 -493.912 171.283 -493.912 189.276 163.742 171.283 163.742 -49.2054 GPRESSURE: 42112500 359.275 -534.855 138.801 -468.023 218.971 180.631 120.102 360.353 -59.4979 PRESSAVG: 42112500 48.8508 -29.1309 37.2462 -29.1309 -7.53862 -7.95472 37.2462 -7.95472 3.32564 GPRESSAVG: 42112500 49.1609 -29.1345 37.8527 -30.7664 -7.83052 -7.85247 37.3711 -7.40106 4.17651 TIMING: 42112500 CPU: 31766.8, 0.0092251/step Wall: 31766.8, 0.0092251/step, 20.2119 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42112500 1942.2181 10526.4321 6903.6570 89.8662 -81636.0576 692.3886 0.0000 0.0000 24397.8436 -37083.6520 310.0510 -61481.4957 -36901.4891 310.8760 140.0267 172.9162 350924.9416 14.8793 15.1690 LDB: ============= START OF LOAD BALANCING ============== 31772.9 LDB: ============== END OF LOAD BALANCING =============== 31772.9 LDB: =============== DONE WITH MIGRATION ================ 31772.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31773.3 LDB: Largest compute 454 load 0.045401 is 13.8% of average load 0.328963 LDB: Average compute 0.011263 is 3.4% of average load 0.328963 LDB: TIME 31773.3 LOAD: AVG 0.328963 MAX 0.355454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31773.3 LOAD: AVG 0.328963 MAX 0.355454 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31773.3 LOAD: AVG 0.328963 MAX 0.346371 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31773.3 LDB: =============== DONE WITH MIGRATION ================ 31773.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42113000 -97.0146 -196.352 -312.271 -196.352 -94.6808 -204.362 -312.271 -204.362 -457.216 GPRESSURE: 42113000 -163.247 -259.696 -175.506 -151.659 -98.0577 -100.885 -307.512 -152.237 -334.023 PRESSAVG: 42113000 11.9118 -87.3704 3.87866 -87.3704 -8.47225 -39.5438 3.87866 -39.5438 -6.12547 GPRESSAVG: 42113000 12.5711 -88.2137 3.9198 -88.1472 -8.50746 -39.3979 4.75168 -40.8342 -6.83741 TIMING: 42113000 CPU: 31771.4, 0.00928292/step Wall: 31771.4, 0.00928292/step, 20.3373 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42113000 1917.1195 10363.0305 6902.5176 93.4632 -81556.8752 594.0052 0.0000 0.0000 24202.8014 -37483.9378 307.5723 -61686.7392 -37302.8272 309.3996 -216.3038 -198.4428 349633.4055 -0.8953 -0.9246 PRESSURE: 42113500 -618.237 151.485 -453.76 151.485 155.809 -158.021 -453.76 -158.021 -25.1566 GPRESSURE: 42113500 -493.91 196.37 -331.358 138.313 -5.34487 -123.737 -434.565 0.202248 53.1042 PRESSAVG: 42113500 50.6574 -6.99448 25.7179 -6.99448 22.6728 -40.6652 25.7179 -40.6652 -29.9399 GPRESSAVG: 42113500 50.2739 -7.59019 25.1115 -7.27292 23.3287 -42.83 28.1981 -37.888 -30.5243 TIMING: 42113500 CPU: 31776, 0.0092249/step Wall: 31776, 0.00922489/step, 20.2089 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42113500 1914.2306 10565.5354 6921.6781 90.9528 -81594.2058 540.4432 0.0000 0.0000 24313.4272 -37247.9384 308.9782 -61561.3656 -37066.3750 309.4926 -162.5283 -148.7169 350359.5008 14.4634 14.3594 PRESSURE: 42114000 68.2739 229.419 264.882 229.419 26.0119 220.135 264.882 220.135 665.859 GPRESSURE: 42114000 229.665 136.055 323.646 265.525 152.68 180.494 154.302 260.382 504.058 PRESSAVG: 42114000 -22.3923 27.1244 -7.18968 27.1244 9.53973 42.2618 -7.18968 42.2618 -2.6755 GPRESSAVG: 42114000 -21.9153 29.5092 -7.5841 29.7896 11.8182 41.2627 -8.29825 40.9128 -3.24451 TIMING: 42114000 CPU: 31780.7, 0.00925392/step Wall: 31780.7, 0.00925392/step, 20.2712 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42114000 1864.1232 10373.9223 6851.4885 91.0459 -81398.8798 638.7549 0.0000 0.0000 24379.2260 -37200.3191 309.8144 -61579.5451 -37013.0911 309.5658 253.3816 295.4679 351281.9860 -5.1760 -4.4472 PRESSURE: 42114500 -59.7593 35.6482 214.919 35.6482 23.9567 189.864 214.919 189.864 173.349 GPRESSURE: 42114500 34.3976 -118.618 314.329 71.0428 75.8032 184.895 264.428 327.258 137.101 PRESSAVG: 42114500 -14.4907 2.43064 -13.4625 2.43064 22.3915 47.3163 -13.4625 47.3163 17.7246 GPRESSAVG: 42114500 -13.3868 3.56426 -14.7063 3.08656 21.4978 47.9823 -13.3504 48.6344 18.6118 TIMING: 42114500 CPU: 31785.3, 0.0092652/step Wall: 31785.3, 0.0092652/step, 20.2946 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42114500 1892.9629 10501.0649 6887.6129 98.0577 -81282.3696 654.2522 0.0000 0.0000 24400.4885 -36847.9307 310.0846 -61248.4192 -36666.7555 310.2004 45.8489 82.4339 350289.2155 8.5418 8.9076 LDB: ============= START OF LOAD BALANCING ============== 31787.7 LDB: ============== END OF LOAD BALANCING =============== 31787.7 LDB: =============== DONE WITH MIGRATION ================ 31787.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31788.1 LDB: Largest compute 1338 load 0.040620 is 12.4% of average load 0.328585 LDB: Average compute 0.011232 is 3.4% of average load 0.328585 LDB: TIME 31788.1 LOAD: AVG 0.328585 MAX 0.354533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31788.1 LOAD: AVG 0.328585 MAX 0.354533 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31788.1 LOAD: AVG 0.328585 MAX 0.344224 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31788.1 LDB: =============== DONE WITH MIGRATION ================ 31788.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42115000 WRITING COORDINATES TO RESTART FILE AT STEP 42115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42115000 230.711 27.4266 -115.536 27.4266 206.986 207.307 -115.536 207.307 468.642 GPRESSURE: 42115000 289.001 140.166 -97.3808 8.01613 369.834 290.433 -5.88173 160.559 317.045 PRESSAVG: 42115000 -82.5466 -22.1229 7.22563 -22.1229 12.318 0.841213 7.22563 0.841213 -29.4287 GPRESSAVG: 42115000 -82.8083 -22.7875 9.77527 -21.4546 13.8973 -0.330996 6.34463 1.51901 -30.2598 TIMING: 42115000 CPU: 31789.9, 0.00928769/step Wall: 31789.9, 0.00928769/step, 20.3426 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42115000 1869.1829 10458.6318 6925.9712 87.5121 -81199.2572 608.3658 0.0000 0.0000 24377.2485 -36872.3449 309.7892 -61249.5934 -36697.3894 311.8613 302.1129 325.2933 349395.1134 -33.2191 -33.0569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42115000 PRESSURE: 42115500 756.238 -111.235 355.585 -111.235 110.347 185.396 355.585 185.396 322.349 GPRESSURE: 42115500 736.263 8.82864 217.258 -46.2919 168.874 194.044 329.023 30.8688 309.134 PRESSAVG: 42115500 -6.89304 -37.5549 -28.3173 -37.5549 33.2724 83.135 -28.3173 83.135 -23.7354 GPRESSAVG: 42115500 -8.91156 -37.6455 -29.1716 -36.2207 33.7388 83.9255 -28.8904 82.6584 -23.5304 TIMING: 42115500 CPU: 31794.5, 0.00923507/step Wall: 31794.5, 0.00923507/step, 20.2261 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42115500 1811.2981 10431.2876 6905.3104 92.5814 -81406.0485 779.5181 0.0000 0.0000 24271.1937 -37114.8591 308.4415 -61386.0528 -36947.2932 309.8568 396.3113 404.7572 350873.2094 0.8813 0.4323 PRESSURE: 42116000 -366.267 -447.827 145.893 -447.827 163.195 3.79892 145.893 3.79892 22.385 GPRESSURE: 42116000 -294.305 -324.093 40.6955 -513.297 93.9657 -10.6453 114.864 -30.1664 54.0424 PRESSAVG: 42116000 -41.1399 5.11237 -17.778 5.11237 41.5633 39.9851 -17.778 39.9851 2.88192 GPRESSAVG: 42116000 -41.8033 3.86696 -18.3023 6.83196 42.1025 38.8511 -18.2448 37.3903 3.52155 TIMING: 42116000 CPU: 31799.2, 0.00925606/step Wall: 31799.2, 0.00925606/step, 20.2708 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42116000 1892.3534 10327.8369 6956.7768 90.3439 -81282.7781 599.4783 0.0000 0.0000 24657.2316 -36758.7573 313.3473 -61415.9889 -36578.3437 310.3815 -60.2290 -48.7655 350236.6278 1.1018 1.2736 LDB: ============= START OF LOAD BALANCING ============== 31802.6 LDB: ============== END OF LOAD BALANCING =============== 31802.6 LDB: =============== DONE WITH MIGRATION ================ 31802.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31802.9 LDB: Largest compute 454 load 0.042594 is 13.0% of average load 0.327643 LDB: Average compute 0.011243 is 3.4% of average load 0.327643 LDB: TIME 31802.9 LOAD: AVG 0.327643 MAX 0.368191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31802.9 LOAD: AVG 0.327643 MAX 0.368191 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31802.9 LOAD: AVG 0.327643 MAX 0.345258 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31802.9 LDB: =============== DONE WITH MIGRATION ================ 31802.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42116500 286.062 -132.837 18.4515 -132.837 21.4884 -192.272 18.4515 -192.272 -35.5538 GPRESSURE: 42116500 226.758 -240.201 64.6156 -282.635 81.852 -60.1921 -122.127 -196.259 -46.4029 PRESSAVG: 42116500 -7.52391 -19.3195 42.1401 -19.3195 44.726 -10.0675 42.1401 -10.0675 -13.4138 GPRESSAVG: 42116500 -6.66639 -18.5957 41.9189 -19.5172 44.3603 -10.2546 39.77 -10.4558 -12.2321 TIMING: 42116500 CPU: 31803.8, 0.00928064/step Wall: 31803.8, 0.00928064/step, 20.3233 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42116500 1857.6161 10373.2377 6918.8408 94.3367 -81209.1539 549.6274 0.0000 0.0000 24301.7834 -37113.7118 308.8302 -61415.4952 -36943.6943 310.0349 90.6655 87.4023 350097.6388 7.9294 8.4873 PRESSURE: 42117000 -308.761 -11.413 290.209 -11.413 99.8898 -55.8394 290.209 -55.8394 -225.711 GPRESSURE: 42117000 -130.843 -108.716 279.748 -49.0416 18.1442 -173.082 341.062 -313.235 -259.142 PRESSAVG: 42117000 -56.8489 34.0011 13.061 34.0011 45.0297 -7.15456 13.061 -7.15456 -20.9258 GPRESSAVG: 42117000 -56.8959 31.4376 12.8858 35.1981 43.7253 -6.61081 13.5829 -7.08948 -19.7743 TIMING: 42117000 CPU: 31808.5, 0.00930976/step Wall: 31808.5, 0.00930976/step, 20.3858 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42117000 1876.1492 10414.7345 6915.3093 89.9090 -81420.0928 507.6361 0.0000 0.0000 24344.7089 -37271.6458 309.3757 -61616.3547 -37092.1402 310.0133 -144.8605 -123.9468 350454.8379 -10.9150 -10.9816 PRESSURE: 42117500 -604.857 -176.202 175.134 -176.202 -352.736 -97.7793 175.134 -97.7793 -470.276 GPRESSURE: 42117500 -545.704 -87.7808 264.121 -115.26 -257.077 -109.497 131.685 -208.044 -550.264 PRESSAVG: 42117500 43.1557 -0.988559 53.6963 -0.988559 20.8952 -1.70132 53.6963 -1.70132 -1.92035 GPRESSAVG: 42117500 42.0736 0.41763 54.6025 -1.53619 22.6312 -1.99418 53.5896 -1.66281 -3.05607 TIMING: 42117500 CPU: 31813.1, 0.00927053/step Wall: 31813.1, 0.00927053/step, 20.2986 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42117500 1881.8890 10298.2359 6872.1115 85.6396 -81227.7882 275.8014 0.0000 0.0000 24380.6900 -37433.4208 309.8330 -61814.1108 -37252.4236 308.7890 -475.9562 -451.0148 350215.5681 20.7102 20.5496 LDB: ============= START OF LOAD BALANCING ============== 31817.4 LDB: ============== END OF LOAD BALANCING =============== 31817.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31817.4 LDB: ============= START OF LOAD BALANCING ============== 31817.8 LDB: Largest compute 3084 load 0.042347 is 12.9% of average load 0.329458 LDB: Average compute 0.011266 is 3.4% of average load 0.329458 LDB: TIME 31817.8 LOAD: AVG 0.329458 MAX 0.356447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31817.8 LOAD: AVG 0.329458 MAX 0.356447 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31817.8 LOAD: AVG 0.329458 MAX 0.347258 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31817.8 LDB: =============== DONE WITH MIGRATION ================ 31817.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42118000 255.619 58.4262 -151.307 58.4262 369.065 7.37558 -151.307 7.37558 219.613 GPRESSURE: 42118000 294.362 -60.2414 -13.5586 264.595 575.616 -117.205 -168.048 23.4074 41.2487 PRESSAVG: 42118000 13.9261 8.4105 -1.47345 8.4105 -6.5678 -17.5136 -1.47345 -17.5136 4.49464 GPRESSAVG: 42118000 13.6065 6.95346 -0.468979 10.827 -5.7134 -15.6256 -1.28754 -18.7569 2.75138 TIMING: 42118000 CPU: 31817.7, 0.00922029/step Wall: 31817.7, 0.00922029/step, 20.1873 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42118000 1878.2952 10355.8099 6906.7699 81.5712 -81612.6869 770.8205 0.0000 0.0000 24285.9745 -37333.4458 308.6293 -61619.4203 -37150.7541 308.3284 281.4322 303.7421 349115.8405 3.9510 3.5482 PRESSURE: 42118500 723.827 5.12321 -374.018 5.12321 216.442 259.387 -374.018 259.387 268.081 GPRESSURE: 42118500 813.587 -172.427 -444.998 190.984 233.331 146.569 -472.182 104.005 189.616 PRESSAVG: 42118500 12.1179 33.6171 -16.7797 33.6171 -25.2323 4.23101 -16.7797 4.23101 -7.57405 GPRESSAVG: 42118500 11.7757 34.2928 -17.6235 33.3495 -25.7967 2.60581 -18.2656 5.59624 -7.25023 TIMING: 42118500 CPU: 31822.3, 0.00926173/step Wall: 31822.3, 0.00926173/step, 20.2768 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42118500 1911.3214 10429.7134 6889.1681 98.5283 -82109.9754 965.6482 0.0000 0.0000 24327.7511 -37487.8448 309.1602 -61815.5960 -37303.8856 308.8473 402.7832 412.1779 349653.0210 -6.8961 -7.0904 PRESSURE: 42119000 -303.153 152.051 67.5652 152.051 36.0276 -44.8354 67.5652 -44.8354 309.845 GPRESSURE: 42119000 -241.736 204.612 236.486 117.626 104.969 27.939 60.8587 -251.698 214.526 PRESSAVG: 42119000 -26.9526 4.8713 -36.9298 4.8713 -12.8415 5.33616 -36.9298 5.33616 17.335 GPRESSAVG: 42119000 -26.8712 8.4439 -37.6325 6.58453 -13.5439 5.06885 -38.1666 5.04532 18.6238 TIMING: 42119000 CPU: 31827, 0.0092418/step Wall: 31827, 0.00924179/step, 20.2318 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42119000 1913.4069 10465.0119 6875.9646 92.3086 -81378.2134 587.6911 0.0000 0.0000 24080.0280 -37363.8022 306.0121 -61443.8302 -37196.0279 309.1234 14.2397 25.9198 349662.8002 -7.4864 -7.2638 LDB: ============= START OF LOAD BALANCING ============== 31832.2 LDB: ============== END OF LOAD BALANCING =============== 31832.2 LDB: =============== DONE WITH MIGRATION ================ 31832.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31832.6 LDB: Largest compute 590 load 0.041032 is 12.5% of average load 0.328423 LDB: Average compute 0.011246 is 3.4% of average load 0.328423 LDB: TIME 31832.6 LOAD: AVG 0.328423 MAX 0.35402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31832.6 LOAD: AVG 0.328423 MAX 0.35402 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31832.6 LOAD: AVG 0.328423 MAX 0.346158 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31832.6 LDB: =============== DONE WITH MIGRATION ================ 31832.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42119500 427.99 -251.986 -238.556 -251.986 30.3414 381.431 -238.556 381.431 331.305 GPRESSURE: 42119500 476.153 -252.945 -248.706 -228.441 174.963 444.135 -147.639 97.4326 212.757 PRESSAVG: 42119500 -26.2651 6.62449 79.8221 6.62449 31.8466 28.074 79.8221 28.074 -1.62559 GPRESSAVG: 42119500 -27.7708 6.83023 79.2049 7.53856 32.7251 27.6671 79.6871 27.9733 -1.23385 TIMING: 42119500 CPU: 31831.6, 0.00930493/step Wall: 31831.6, 0.00930493/step, 20.3688 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42119500 1937.5931 10472.6318 6936.4742 81.1173 -81272.3744 427.7906 0.0000 0.0000 24506.9093 -36909.8581 311.4370 -61416.7674 -36727.8599 311.1030 263.2119 287.9578 349060.7935 1.3186 1.2401 WRITING COORDINATES TO DCD FILE AT STEP 42120000 WRITING COORDINATES TO RESTART FILE AT STEP 42120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42120000 257.791 151.576 -124.05 151.576 350.546 -341.092 -124.05 -341.092 197.624 GPRESSURE: 42120000 257.413 161.532 -100.815 97.4299 476.345 -418.128 -86.4194 -306.252 136.641 PRESSAVG: 42120000 20.6177 9.74409 -29.2715 9.74409 -13.8499 26.3659 -29.2715 26.3659 -4.23843 GPRESSAVG: 42120000 19.2524 11.781 -28.0508 7.99407 -14.8304 26.8954 -28.7266 26.3172 -3.81383 TIMING: 42120000 CPU: 31836.3, 0.00926798/step Wall: 31836.3, 0.00926797/step, 20.2866 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42120000 1960.0667 10393.2940 6938.3871 88.4413 -81619.0463 885.5132 0.0000 0.0000 24406.6711 -36946.6728 310.1632 -61353.3440 -36771.1627 310.7046 268.6535 290.1328 350607.2574 0.8431 0.2027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42120000 PRESSURE: 42120500 -146.423 -52.689 7.56255 -52.689 751.557 -284.431 7.56255 -284.431 -459.619 GPRESSURE: 42120500 -56.5115 -2.90335 109.773 -60.3228 568.508 -288.339 6.54238 -142.994 -308.298 PRESSAVG: 42120500 -2.4034 -23.6341 24.2953 -23.6341 -15.7219 47.2324 24.2953 47.2324 13.0507 GPRESSAVG: 42120500 -0.0355794 -21.2424 22.4196 -24.8539 -16.6862 48.6561 25.0084 48.9607 11.3833 TIMING: 42120500 CPU: 31840.9, 0.0092287/step Wall: 31840.9, 0.0092287/step, 20.1993 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42120500 1884.3802 10506.6974 6876.2529 90.5409 -81310.0993 606.2737 0.0000 0.0000 24544.1293 -36801.8249 311.9100 -61345.9542 -36614.7417 311.4318 48.5049 67.8994 350634.1545 -1.6915 -1.7795 LDB: ============= START OF LOAD BALANCING ============== 31847 LDB: ============== END OF LOAD BALANCING =============== 31847 LDB: =============== DONE WITH MIGRATION ================ 31847 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31847.4 LDB: Largest compute 3083 load 0.042320 is 12.9% of average load 0.328854 LDB: Average compute 0.011228 is 3.4% of average load 0.328854 LDB: TIME 31847.4 LOAD: AVG 0.328854 MAX 0.356781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31847.4 LOAD: AVG 0.328854 MAX 0.356781 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31847.4 LOAD: AVG 0.328854 MAX 0.346621 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31847.4 LDB: =============== DONE WITH MIGRATION ================ 31847.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42121000 111.263 -213.359 -134.144 -213.359 -166.706 60.399 -134.144 60.399 -411.75 GPRESSURE: 42121000 -3.77052 -89.4799 -85.5251 -147.598 -49.0482 42.4328 -49.7315 122.328 -359.155 PRESSAVG: 42121000 22.7569 -35.5933 -11.064 -35.5933 -65.6848 39.7539 -11.064 39.7539 -4.12413 GPRESSAVG: 42121000 21.9672 -36.4904 -10.9376 -33.9468 -64.8021 40.1139 -11.2666 37.7924 -5.24393 TIMING: 42121000 CPU: 31845.5, 0.00927243/step Wall: 31845.5, 0.00927243/step, 20.2937 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42121000 1908.1760 10314.5804 6893.9778 84.5237 -81026.2169 409.4675 0.0000 0.0000 24412.7185 -37002.7730 310.2400 -61415.4915 -36826.2269 311.2106 -155.7310 -137.3246 350409.8907 -15.6840 -16.0263 PRESSURE: 42121500 -130.441 -154.229 2.0197 -154.229 -529.625 -482.417 2.0197 -482.417 233.29 GPRESSURE: 42121500 -171.068 -230.566 -108.888 -172.595 -375.148 -438.707 -4.52692 -393.68 143.546 PRESSAVG: 42121500 -24.382 -5.77804 28.3421 -5.77804 14.5985 -12.2652 28.3421 -12.2652 28.1485 GPRESSAVG: 42121500 -25.6703 -5.40734 28.5462 -7.0934 13.9964 -14.8291 29.0733 -13.2123 28.8515 TIMING: 42121500 CPU: 31850.1, 0.0092895/step Wall: 31850.1, 0.0092895/step, 20.3298 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42121500 1946.9427 10309.9521 6857.2935 101.5934 -81248.1938 590.1533 0.0000 0.0000 24472.8325 -36969.4263 311.0039 -61442.2589 -36786.0489 310.7431 -142.2583 -134.2231 350534.8169 6.1217 5.7258 PRESSURE: 42122000 -354.092 -3.61648 229.866 -3.61648 47.5894 132.821 229.866 132.821 1.78688 GPRESSURE: 42122000 -386.237 64.9739 178.594 108.802 213.429 138.855 145.248 63.2021 -95.9568 PRESSAVG: 42122000 -55.174 7.13881 -1.19983 7.13881 38.6254 19.2045 -1.19983 19.2045 19.0476 GPRESSAVG: 42122000 -55.4984 6.43198 0.134621 9.92638 37.3991 20.0599 -0.424405 17.9326 19.009 TIMING: 42122000 CPU: 31854.8, 0.00930046/step Wall: 31854.8, 0.00930046/step, 20.3525 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42122000 1875.9845 10511.5370 6889.3703 98.4950 -81351.0154 589.4984 0.0000 0.0000 24258.8167 -37127.3135 308.2842 -61386.1302 -36958.5491 310.6662 -101.5720 -89.5883 350509.1781 0.8330 0.3032 PRESSURE: 42122500 -574.18 271.258 -268.521 271.258 -538.125 187.92 -268.521 187.92 300.793 GPRESSURE: 42122500 -679.142 326.235 -84.2535 176.939 -400.194 222.209 -253.83 229.813 295.865 PRESSAVG: 42122500 -57.0011 15.5327 -43.0312 15.5327 68.7548 0.0487079 -43.0312 0.0487079 -17.1624 GPRESSAVG: 42122500 -57.2061 15.5859 -43.8768 13.5278 67.1341 1.613 -42.7164 1.70346 -18.2424 TIMING: 42122500 CPU: 31859.5, 0.00930546/step Wall: 31859.5, 0.00930546/step, 20.3622 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42122500 1930.8774 10467.2253 7014.6079 111.3843 -81531.3930 711.4440 0.0000 0.0000 24354.3610 -36941.4932 309.4984 -61295.8541 -36761.6671 309.9295 -270.5042 -261.1571 351063.5751 -1.8029 -2.7715 LDB: ============= START OF LOAD BALANCING ============== 31861.9 LDB: ============== END OF LOAD BALANCING =============== 31861.9 LDB: =============== DONE WITH MIGRATION ================ 31861.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31862.3 LDB: Largest compute 3083 load 0.041796 is 12.7% of average load 0.329151 LDB: Average compute 0.011210 is 3.4% of average load 0.329151 LDB: TIME 31862.3 LOAD: AVG 0.329151 MAX 0.357137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31862.3 LOAD: AVG 0.329151 MAX 0.357137 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31862.3 LOAD: AVG 0.329151 MAX 0.346988 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31862.3 LDB: =============== DONE WITH MIGRATION ================ 31862.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42123000 60.4371 -40.7563 -204.51 -40.7563 -233.165 209.933 -204.51 209.933 -353.485 GPRESSURE: 42123000 -160.407 -148.908 -51.0967 -107.174 -153.215 170.265 -148.926 268.974 -141.333 PRESSAVG: 42123000 24.7901 -22.7741 55.1251 -22.7741 25.3263 58.153 55.1251 58.153 -5.33874 GPRESSAVG: 42123000 25.7688 -22.1533 53.9358 -22.4758 27.6404 57.5528 56.1829 57.1154 -5.96206 TIMING: 42123000 CPU: 31864.1, 0.00930926/step Wall: 31864.1, 0.00930926/step, 20.3692 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42123000 1865.7019 10437.9727 6905.4359 94.7370 -81312.4605 602.7502 0.0000 0.0000 24201.1134 -37204.7495 307.5509 -61405.8629 -37030.7720 309.5789 -175.4044 -151.6512 350591.4659 14.9259 15.8157 PRESSURE: 42123500 40.9974 -521.722 -153.93 -521.722 550.239 182.376 -153.93 182.376 73.7301 GPRESSURE: 42123500 88.9216 -357.613 -143.035 -323.059 437.151 189.534 -125.908 45.6585 173.614 PRESSAVG: 42123500 11.7908 -9.73713 -7.94833 -9.73713 4.62331 83.0222 -7.94833 83.0222 -8.96743 GPRESSAVG: 42123500 12.3655 -10.0119 -8.15516 -9.11836 4.98342 82.324 -7.74289 82.6196 -6.95367 TIMING: 42123500 CPU: 31868.8, 0.00930432/step Wall: 31868.8, 0.00930432/step, 20.3571 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42123500 1921.7212 10592.6531 6950.5984 97.2065 -81409.9005 643.5423 0.0000 0.0000 24506.5168 -36697.6622 311.4320 -61204.1790 -36511.2334 311.4146 221.6554 233.2290 350835.1446 2.4822 3.4651 PRESSURE: 42124000 -57.8407 -147.135 35.7123 -147.135 -25.0546 122.186 35.7123 122.186 -729.546 GPRESSURE: 42124000 27.1368 -4.26373 188.328 -310.45 -136.411 194.222 -127.868 201.81 -605.561 PRESSAVG: 42124000 18.6079 4.30424 -25.9587 4.30424 31.4055 16.7217 -25.9587 16.7217 -3.42176 GPRESSAVG: 42124000 17.6422 5.8206 -24.4531 6.02336 30.2806 15.9565 -26.4311 19.6053 -1.60981 TIMING: 42124000 CPU: 31873.4, 0.00932091/step Wall: 31873.4, 0.00932091/step, 20.3921 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42124000 1916.5486 10566.0544 6872.9561 96.2138 -81424.3047 567.4649 0.0000 0.0000 24549.8445 -36855.2224 311.9826 -61405.0669 -36672.9315 311.8576 -270.8138 -238.2784 350608.2215 15.5305 15.4377 LDB: ============= START OF LOAD BALANCING ============== 31876.8 LDB: ============== END OF LOAD BALANCING =============== 31876.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31876.8 LDB: ============= START OF LOAD BALANCING ============== 31877.2 LDB: Largest compute 3084 load 0.044372 is 13.5% of average load 0.328888 LDB: Average compute 0.011259 is 3.4% of average load 0.328888 LDB: TIME 31877.2 LOAD: AVG 0.328888 MAX 0.351932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31877.2 LOAD: AVG 0.328888 MAX 0.351932 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31877.2 LOAD: AVG 0.328888 MAX 0.346604 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31877.2 LDB: =============== DONE WITH MIGRATION ================ 31877.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42124500 -139.316 74.3345 75.733 74.3345 -327.868 283.784 75.733 283.784 525.999 GPRESSURE: 42124500 24.809 305.838 38.8875 5.77789 -349.76 239.02 133.831 185.076 406.671 PRESSAVG: 42124500 19.7117 -36.2862 -44.158 -36.2862 42.5133 42.8063 -44.158 42.8063 12.6693 GPRESSAVG: 42124500 20.4679 -38.9471 -44.7959 -35.0661 42.1372 43.3237 -44.6733 41.4432 11.8157 TIMING: 42124500 CPU: 31878.1, 0.0092943/step Wall: 31878.1, 0.0092943/step, 20.3326 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42124500 1918.8735 10538.8785 6872.1407 93.0387 -81297.7050 456.1423 0.0000 0.0000 24582.5521 -36836.0792 312.3983 -61418.6313 -36656.8931 310.9852 19.6053 27.2402 349812.0880 24.9648 24.8070 WRITING COORDINATES TO DCD FILE AT STEP 42125000 WRITING COORDINATES TO RESTART FILE AT STEP 42125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42125000 -370.929 191.143 -159.532 191.143 -210.327 154.467 -159.532 154.467 -402.127 GPRESSURE: 42125000 -364.35 174.927 -283.478 208.002 -69.6304 166.144 -145.585 324.607 -473.597 PRESSAVG: 42125000 -31.4655 -6.36716 -6.84872 -6.36716 43.2122 78.8367 -6.84872 78.8367 0.0611516 GPRESSAVG: 42125000 -32.6239 -3.32392 -5.39537 -5.45341 43.5315 79.978 -6.74685 78.6726 0.00255732 TIMING: 42125000 CPU: 31882.7, 0.00932614/step Wall: 31882.7, 0.00932614/step, 20.4009 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42125000 1927.1173 10466.0645 6956.9759 97.2700 -81461.1809 549.9067 0.0000 0.0000 24723.6036 -36740.2429 314.1908 -61463.8465 -36564.4988 311.5468 -327.7945 -302.5261 349490.3568 3.9359 3.6367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42125000 PRESSURE: 42125500 -380.878 185.079 192.109 185.079 135.557 -200.078 192.109 -200.078 -237.681 GPRESSURE: 42125500 -371.542 142.756 258.924 279.367 92.0605 -211.528 -11.8835 35.4427 -205.374 PRESSAVG: 42125500 33.8264 5.41444 -8.52886 5.41444 -12.5431 10.5649 -8.52886 10.5649 -45.8592 GPRESSAVG: 42125500 32.9399 6.75467 -7.87231 4.7024 -9.4814 8.33901 -6.36728 10.8413 -46.1412 TIMING: 42125500 CPU: 31887.5, 0.00945984/step Wall: 31887.5, 0.00945984/step, 20.6921 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42125500 1891.7824 10459.9252 6908.2746 96.1851 -81442.9720 517.0893 0.0000 0.0000 24576.0744 -36993.6409 312.3160 -61569.7154 -36817.6926 311.9771 -161.0006 -161.6182 350510.4746 -8.1920 -7.5609 LDB: ============= START OF LOAD BALANCING ============== 31891.8 LDB: ============== END OF LOAD BALANCING =============== 31891.8 LDB: =============== DONE WITH MIGRATION ================ 31891.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31892.2 LDB: Largest compute 3084 load 0.042465 is 12.9% of average load 0.328605 LDB: Average compute 0.011275 is 3.4% of average load 0.328605 LDB: TIME 31892.2 LOAD: AVG 0.328605 MAX 0.352902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31892.2 LOAD: AVG 0.328605 MAX 0.352902 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31892.2 LOAD: AVG 0.328605 MAX 0.346472 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31892.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31892.2 PRESSURE: 42126000 50.1559 -156.341 25.3025 -156.341 -35.9112 320.536 25.3025 320.536 356.566 GPRESSURE: 42126000 140.178 -240.595 64.6987 14.1135 53.2166 230.44 143.905 288.701 177.58 PRESSAVG: 42126000 -27.7049 -36.7427 0.374619 -36.7427 21.9682 12.5873 0.374619 12.5873 -32.6348 GPRESSAVG: 42126000 -25.7951 -38.4605 2.39499 -35.3146 22.7152 14.7695 3.35852 11.8938 -31.9668 TIMING: 42126000 CPU: 31892.1, 0.00935911/step Wall: 31892.1, 0.00935911/step, 20.4704 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42126000 1893.2744 10515.6092 6924.8056 94.0293 -81604.6044 667.9046 0.0000 0.0000 24372.0392 -37136.9422 309.7230 -61508.9814 -36954.5463 310.7448 123.6035 123.6582 350290.8532 -12.7905 -11.6823 PRESSURE: 42126500 178.098 -360.167 -7.28953 -360.167 -211.003 -309.91 -7.28953 -309.91 161.106 GPRESSURE: 42126500 195.63 -245.787 28.477 -271.405 -201.967 -286.515 -116.959 -151.665 264.321 PRESSAVG: 42126500 -19.0931 -14.253 -38.672 -14.253 57.2336 52.2632 -38.672 52.2632 -26.2241 GPRESSAVG: 42126500 -19.2328 -14.3874 -39.1195 -14.6278 57.3938 53.7103 -39.8351 54.2216 -24.0023 TIMING: 42126500 CPU: 31896.8, 0.00926752/step Wall: 31896.8, 0.00926752/step, 20.2688 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42126500 1907.6946 10362.4953 6919.1506 92.9170 -81287.3059 646.5514 0.0000 0.0000 24239.4288 -37119.0681 308.0378 -61358.4969 -36941.1744 309.5159 42.7337 85.9949 350695.0831 3.9721 4.7196 PRESSURE: 42127000 332.318 198.22 -88.5889 198.22 -164.432 -7.94476 -88.5889 -7.94476 630.641 GPRESSURE: 42127000 288.215 148.682 -16.7997 199.984 -96.7662 -53.2178 -54.0298 126.672 658.816 PRESSAVG: 42127000 -0.990263 1.35567 -3.09615 1.35566 -66.1164 -8.7892 -3.09615 -8.7892 10.0493 GPRESSAVG: 42127000 -2.19461 4.80574 -2.71521 1.6787 -65.2951 -7.90898 -0.798232 -9.94251 10.2289 TIMING: 42127000 CPU: 31901.4, 0.0092373/step Wall: 31901.4, 0.0092373/step, 20.2015 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42127000 1798.3068 10479.9530 6856.4157 92.0006 -81300.7535 634.6304 0.0000 0.0000 24215.5980 -37223.8490 307.7350 -61439.4470 -37047.8647 309.2362 266.1756 283.4216 351859.8956 -19.0191 -19.0869 LDB: ============= START OF LOAD BALANCING ============== 31906.6 LDB: ============== END OF LOAD BALANCING =============== 31906.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31906.6 LDB: ============= START OF LOAD BALANCING ============== 31907 LDB: Largest compute 3083 load 0.045529 is 13.9% of average load 0.328556 LDB: Average compute 0.011252 is 3.4% of average load 0.328556 LDB: TIME 31907 LOAD: AVG 0.328556 MAX 0.356953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31907 LOAD: AVG 0.328556 MAX 0.356953 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31907 LOAD: AVG 0.328556 MAX 0.346136 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31907 LDB: =============== DONE WITH MIGRATION ================ 31907 Info: useSync: 1 useProxySync: 0 PRESSURE: 42127500 135.272 -260.521 -184.616 -260.521 268.145 -218.79 -184.616 -218.79 282.516 GPRESSURE: 42127500 127.422 -144.493 -37.4458 -291.655 340.085 -275.964 41.6545 -167.092 295.472 PRESSAVG: 42127500 -10.1542 14.6448 -11.7278 14.6448 -11.6257 -55.1584 -11.7278 -55.1584 12.0866 GPRESSAVG: 42127500 -11.8855 14.5107 -12.0681 18.086 -12.4092 -56.8491 -10.9785 -55.039 13.096 TIMING: 42127500 CPU: 31906, 0.00930502/step Wall: 31906, 0.00930502/step, 20.3483 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42127500 1913.5030 10472.8443 6857.6320 102.6944 -81311.0343 560.2711 0.0000 0.0000 24361.6178 -37042.4717 309.5906 -61404.0895 -36878.7655 309.7303 228.6445 254.3262 351337.9957 -3.2311 -3.7329 PRESSURE: 42128000 100.828 84.1655 -77.4251 84.1655 591.155 -71.9436 -77.4251 -71.9436 -266.455 GPRESSURE: 42128000 187.201 319.804 -29.1517 114.114 517.836 -144.227 31.6194 -25.1242 -225.912 PRESSAVG: 42128000 68.4232 13.4615 -35.1949 13.4615 -75.366 -27.4743 -35.1949 -27.4743 -17.5064 GPRESSAVG: 42128000 70.2426 14.5419 -36.1021 12.9123 -77.6322 -29.8863 -38.1083 -26.452 -17.3216 TIMING: 42128000 CPU: 31910.7, 0.00925472/step Wall: 31910.7, 0.00925472/step, 20.237 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42128000 1901.0413 10466.0825 6949.7716 87.2500 -81498.1111 480.9124 0.0000 0.0000 24301.0805 -37311.9729 308.8213 -61613.0534 -37135.2194 309.6116 141.8427 159.7085 350051.3663 -8.1497 -8.2370 PRESSURE: 42128500 258.368 -53.9637 -63.6834 -53.9637 -308.116 98.9159 -63.6834 98.9159 -1.79695 GPRESSURE: 42128500 258.087 49.491 0.999367 14.3671 -247.179 128.22 -198.18 113.33 31.8142 PRESSAVG: 42128500 19.0157 -29.1792 -19.8873 -29.1792 12.2072 29.9854 -19.8873 29.9854 13.4148 GPRESSAVG: 42128500 19.4827 -28.7787 -19.9926 -29.7175 12.5802 32.8377 -18.1159 30.447 10.2712 TIMING: 42128500 CPU: 31915.3, 0.00926503/step Wall: 31915.3, 0.00926503/step, 20.2582 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42128500 1882.7523 10297.5566 6922.8455 98.3448 -81648.6777 797.4553 0.0000 0.0000 24399.8085 -37249.9147 310.0759 -61649.7232 -37078.7992 308.8209 -17.1817 14.2408 349278.0097 14.8792 14.1114 LDB: ============= START OF LOAD BALANCING ============== 31921.5 LDB: ============== END OF LOAD BALANCING =============== 31921.5 LDB: =============== DONE WITH MIGRATION ================ 31921.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31921.8 LDB: Largest compute 3084 load 0.044780 is 13.6% of average load 0.328475 LDB: Average compute 0.011228 is 3.4% of average load 0.328475 LDB: TIME 31921.8 LOAD: AVG 0.328475 MAX 0.35403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31921.8 LOAD: AVG 0.328475 MAX 0.35403 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31921.8 LOAD: AVG 0.328475 MAX 0.34625 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31921.8 LDB: =============== DONE WITH MIGRATION ================ 31921.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42129000 141.963 -192.284 -352.64 -192.284 110.456 370.593 -352.64 370.593 -196.743 GPRESSURE: 42129000 148.998 -52.2125 -210.51 -277.563 243.179 498.543 -237.812 408.385 -266.674 PRESSAVG: 42129000 17.6666 -3.03296 -44.9629 -3.03296 43.3645 15.5263 -44.9629 15.5263 14.921 GPRESSAVG: 42129000 19.477 -0.864723 -47.4218 -1.7828 42.716 16.7632 -46.8795 13.4595 14.4483 TIMING: 42129000 CPU: 31919.9, 0.00925927/step Wall: 31919.9, 0.00925927/step, 20.2444 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42129000 1932.7165 10311.1864 6898.9770 94.7327 -81379.6309 614.3051 0.0000 0.0000 24389.6716 -37138.0416 309.9471 -61527.7132 -36960.0571 308.9176 18.5590 41.8347 351133.6089 25.3174 25.5471 PRESSURE: 42129500 -187.545 43.6545 -37.3947 43.6545 245.124 -74.664 -37.3947 -74.664 303.373 GPRESSURE: 42129500 -209.892 -54.4027 175.879 72.327 308.881 -54.029 -6.32845 -106.097 346.437 PRESSAVG: 42129500 -39.6407 24.7393 -27.4319 24.7393 -34.5062 -23.568 -27.4319 -23.568 -11.1675 GPRESSAVG: 42129500 -40.6325 22.8165 -26.6972 24.9791 -35.7901 -25.19 -26.1073 -22.9327 -9.79579 TIMING: 42129500 CPU: 31924.6, 0.00923472/step Wall: 31924.6, 0.00923472/step, 20.1894 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42129500 1966.5619 10415.2852 6905.2806 94.8215 -81325.1117 717.4042 0.0000 0.0000 24378.0300 -36847.7282 309.7992 -61225.7582 -36669.5804 310.0974 120.3174 148.4755 351154.3631 -28.4381 -28.7395 WRITING COORDINATES TO DCD FILE AT STEP 42130000 WRITING COORDINATES TO RESTART FILE AT STEP 42130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42130000 -417.599 120.707 -328.139 120.707 -267.942 123.955 -328.139 123.955 -454.18 GPRESSURE: 42130000 -509.845 135.391 -289.934 149.298 -207.895 134.943 -200.288 -25.7035 -375.726 PRESSAVG: 42130000 42.732 -40.6963 -19.8071 -40.6963 -24.7307 -70.1682 -19.8071 -70.1682 15.5536 GPRESSAVG: 42130000 40.5317 -40.597 -19.1428 -40.8797 -25.1405 -69.9182 -19.6913 -73.0707 15.5578 TIMING: 42130000 CPU: 31929.2, 0.00923413/step Wall: 31929.2, 0.00923413/step, 20.1868 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42130000 1942.6212 10506.7658 6894.8051 94.7248 -81474.7530 622.8040 0.0000 0.0000 24427.4979 -36985.5342 310.4278 -61413.0321 -36806.8773 310.1115 -379.9070 -364.4884 351826.6421 11.1850 10.3163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42130000 PRESSURE: 42130500 19.696 229.675 -79.8727 229.675 310.288 -248.538 -79.8727 -248.538 612.585 GPRESSURE: 42130500 -41.8472 195.796 -59.3055 261.754 439.79 -244.021 -117.225 -128.113 577.334 PRESSAVG: 42130500 -68.7861 -10.1555 -48.0239 -10.1555 16.6452 -66.8537 -48.0239 -66.8537 3.13735 GPRESSAVG: 42130500 -67.6835 -10.9267 -47.2322 -9.03375 17.2302 -69.4889 -47.3063 -66.2436 3.47518 TIMING: 42130500 CPU: 31933.8, 0.00929325/step Wall: 31933.8, 0.00929325/step, 20.3148 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42130500 1885.1196 10477.9419 6940.9571 93.4877 -81682.5736 685.9566 0.0000 0.0000 24314.5756 -37284.5350 308.9928 -61599.1106 -37113.5566 309.3833 314.1895 325.0923 350416.4683 -16.3345 -15.6594 LDB: ============= START OF LOAD BALANCING ============== 31936.3 LDB: ============== END OF LOAD BALANCING =============== 31936.3 LDB: =============== DONE WITH MIGRATION ================ 31936.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31936.6 LDB: Largest compute 1404 load 0.044548 is 13.6% of average load 0.328435 LDB: Average compute 0.011254 is 3.4% of average load 0.328435 LDB: TIME 31936.7 LOAD: AVG 0.328435 MAX 0.354241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31936.7 LOAD: AVG 0.328435 MAX 0.354241 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31936.7 LOAD: AVG 0.328435 MAX 0.34618 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31936.7 LDB: =============== DONE WITH MIGRATION ================ 31936.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42131000 414.46 107.553 -56.6074 107.553 115.384 43.2649 -56.6074 43.2649 -59.8059 GPRESSURE: 42131000 425.86 106.773 44.973 136.149 58.326 31.5548 -227.443 24.9465 6.96275 PRESSAVG: 42131000 -5.57822 68.2646 -45.4836 68.2646 28.0867 0.500852 -45.4836 0.500852 8.63798 GPRESSAVG: 42131000 -6.08454 68.7118 -46.8409 65.9427 27.0971 -2.1565 -41.9587 -0.108379 7.91951 TIMING: 42131000 CPU: 31938.5, 0.00931368/step Wall: 31938.5, 0.00931368/step, 20.3582 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42131000 1922.6036 10568.7915 6931.3600 90.6978 -81662.8621 705.6205 0.0000 0.0000 24287.4639 -37156.3248 308.6483 -61443.7887 -36991.6429 309.4710 156.6793 163.7162 349564.7702 10.3822 9.6440 PRESSURE: 42131500 109.536 3.14572 -332.94 3.14572 -13.2924 153.088 -332.94 153.088 -293.125 GPRESSURE: 42131500 162.886 -42.4328 -323.556 -129.067 -46.7831 105.801 -385.992 -12.7145 -206.164 PRESSAVG: 42131500 21.5514 41.1086 -63.5603 41.1086 16.0846 77.5861 -63.5603 77.5861 -26.0509 GPRESSAVG: 42131500 21.9839 41.2802 -63.3158 40.3464 14.9699 77.5473 -65.4386 78.8827 -26.0156 TIMING: 42131500 CPU: 31943.1, 0.00923527/step Wall: 31943.1, 0.00923527/step, 20.1855 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42131500 1907.8274 10461.3138 6881.3386 94.3809 -81560.2751 566.1581 0.0000 0.0000 24371.4315 -37277.8248 309.7153 -61649.2563 -37097.7279 309.8474 -65.6269 -30.0204 350780.9279 3.8617 3.6460 PRESSURE: 42132000 220.287 103.947 362.525 103.947 -242.086 -2.97114 362.525 -2.97114 169.672 GPRESSURE: 42132000 92.7772 252.664 195.062 -111.476 -269.247 -82.6979 326.575 -67.1614 270.779 PRESSAVG: 42132000 7.11119 8.69243 -64.3725 8.69243 -38.918 32.6898 -64.3725 32.6898 -8.38868 GPRESSAVG: 42132000 8.34991 8.76209 -63.6976 8.21129 -42.139 31.5113 -65.1961 31.7221 -6.73221 TIMING: 42132000 CPU: 31947.7, 0.00923546/step Wall: 31947.7, 0.00923546/step, 20.1846 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42132000 1887.0714 10355.1904 6936.6318 86.0117 -81522.0931 593.1938 0.0000 0.0000 24285.7602 -37378.2338 308.6266 -61663.9940 -37195.7161 309.2339 49.2909 31.4364 349956.6369 -13.3985 -13.5071 LDB: ============= START OF LOAD BALANCING ============== 31951.1 LDB: ============== END OF LOAD BALANCING =============== 31951.1 LDB: =============== DONE WITH MIGRATION ================ 31951.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31951.5 LDB: Largest compute 3084 load 0.046407 is 14.1% of average load 0.328289 LDB: Average compute 0.011253 is 3.4% of average load 0.328289 LDB: TIME 31951.5 LOAD: AVG 0.328289 MAX 0.355196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31951.5 LOAD: AVG 0.328289 MAX 0.355196 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31951.5 LOAD: AVG 0.328289 MAX 0.345872 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31951.5 LDB: =============== DONE WITH MIGRATION ================ 31951.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42132500 245.408 -261.506 81.1775 -261.506 -285.715 -27.0179 81.1775 -27.0179 -470.499 GPRESSURE: 42132500 271.413 -262.311 -12.528 -202.65 -303.078 62.4657 223.677 -2.1429 -454.669 PRESSAVG: 42132500 -1.19969 -33.0041 0.498071 -33.0041 -18.9319 -7.33953 0.498071 -7.33953 9.26473 GPRESSAVG: 42132500 -2.59764 -33.6771 0.188507 -31.094 -18.0684 -7.59636 -0.279226 -6.34368 9.9798 TIMING: 42132500 CPU: 31952.3, 0.00928006/step Wall: 31952.3, 0.00928006/step, 20.2808 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42132500 1901.1297 10460.9816 6908.8396 88.9477 -81288.8212 392.2230 0.0000 0.0000 24245.5979 -37291.1017 308.1162 -61536.6996 -37117.7260 308.4514 -170.2690 -162.1116 348407.1462 -3.6223 -3.5621 PRESSURE: 42133000 -702.603 -25.3006 20.2491 -25.3006 -111.187 -210.914 20.2491 -210.914 448.48 GPRESSURE: 42133000 -629.493 93.2605 -122.562 78.865 -109.536 -196.032 111.103 -44.233 351.829 PRESSAVG: 42133000 21.2717 -19.6533 33.8412 -19.6533 20.9097 -12.3303 33.8412 -12.3303 4.84563 GPRESSAVG: 42133000 21.1232 -20.5669 31.3028 -19.72 21.0515 -12.9582 32.5852 -10.6826 5.74925 TIMING: 42133000 CPU: 31957, 0.00923709/step Wall: 31957, 0.00923709/step, 20.1856 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42133000 1912.3445 10317.9455 6910.7629 89.7870 -81486.4142 535.3596 0.0000 0.0000 24316.3536 -37403.8610 309.0154 -61720.2147 -37231.9676 308.9275 -121.7701 -129.0668 349286.5772 15.6757 15.9746 PRESSURE: 42133500 -136.61 -225.194 148.76 -225.194 263.526 -124.753 148.76 -124.753 -489.768 GPRESSURE: 42133500 -46.3086 -326.218 250.535 -16.0211 266.403 -102.513 70.0463 6.90849 -463.626 PRESSAVG: 42133500 -3.92421 -43.0897 49.7155 -43.0897 -32.9097 5.92348 49.7155 5.92348 18.5134 GPRESSAVG: 42133500 -4.17719 -41.4306 49.014 -42.9327 -32.8789 6.52516 48.2235 4.1045 19.3761 TIMING: 42133500 CPU: 31961.6, 0.00926512/step Wall: 31961.6, 0.00926512/step, 20.2456 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42133500 1904.3911 10381.8546 6931.4873 90.6241 -81245.5210 404.9617 0.0000 0.0000 24362.0625 -37170.1398 309.5963 -61532.2023 -36993.7048 308.6159 -120.9504 -81.1771 350152.4049 -6.1069 -5.8933 LDB: ============= START OF LOAD BALANCING ============== 31965.9 LDB: ============== END OF LOAD BALANCING =============== 31965.9 LDB: =============== DONE WITH MIGRATION ================ 31965.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31966.3 LDB: Largest compute 454 load 0.043292 is 13.2% of average load 0.328525 LDB: Average compute 0.011220 is 3.4% of average load 0.328525 LDB: TIME 31966.3 LOAD: AVG 0.328525 MAX 0.354035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31966.3 LOAD: AVG 0.328525 MAX 0.354035 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31966.3 LOAD: AVG 0.328525 MAX 0.345921 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31966.3 LDB: =============== DONE WITH MIGRATION ================ 31966.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42134000 32.3911 -313.784 320.133 -313.784 282.068 -64.7919 320.133 -64.7919 -4.93296 GPRESSURE: 42134000 142.601 -183.966 342.101 -367.02 334.401 -201.224 391.662 -100.34 -162.496 PRESSAVG: 42134000 16.4254 -30.087 56.1104 -30.087 3.69782 -39.5319 56.1104 -39.5319 -12.8718 GPRESSAVG: 42134000 16.8684 -28.1889 55.7383 -30.6268 2.79462 -39.836 56.372 -39.7163 -14.851 TIMING: 42134000 CPU: 31966.2, 0.00926017/step Wall: 31966.2, 0.00926017/step, 20.2335 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42134000 1937.7564 10537.7923 6849.8258 99.9310 -81405.8825 632.3731 0.0000 0.0000 24479.0116 -36869.1922 311.0825 -61348.2038 -36694.3776 309.7858 103.1754 104.8355 350212.0069 2.4171 1.6040 PRESSURE: 42134500 -505.247 308.431 59.7126 308.431 -118.634 16.5926 59.7126 16.5926 -267.369 GPRESSURE: 42134500 -446.396 179.349 262.707 248.484 -0.124355 112.235 -44.7857 -86.6756 -346.839 PRESSAVG: 42134500 38.2673 60.9835 1.40989 60.9835 -18.1525 4.23559 1.40989 4.23559 -37.0151 GPRESSAVG: 42134500 39.5189 59.6294 1.12193 61.9976 -17.7499 6.23572 -0.537779 1.81089 -38.687 TIMING: 42134500 CPU: 31970.8, 0.00924295/step Wall: 31970.8, 0.00924295/step, 20.1946 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42134500 1896.2310 10428.8647 6886.3622 84.8914 -81190.2302 480.0197 0.0000 0.0000 24412.6407 -37001.2205 310.2390 -61413.8612 -36819.9363 310.6143 -297.0835 -264.4530 351581.3358 -5.6334 -5.6393 WRITING COORDINATES TO DCD FILE AT STEP 42135000 WRITING COORDINATES TO RESTART FILE AT STEP 42135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42135000 -607.354 151.385 -366.204 151.385 -411.322 38.964 -366.204 38.964 -57.6661 GPRESSURE: 42135000 -427.036 266.054 -497.422 89.8959 -353.297 49.449 -248.312 214.051 -190.4 PRESSAVG: 42135000 -1.60876 -31.1248 60.8806 -31.1248 4.03566 -19.2682 60.8806 -19.2682 -5.88212 GPRESSAVG: 42135000 0.744462 -31.9836 60.4496 -30.7161 1.63946 -20.0557 62.6601 -16.6102 -7.9133 TIMING: 42135000 CPU: 31975.5, 0.00931605/step Wall: 31975.5, 0.00931605/step, 20.353 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42135000 1911.8823 10448.4481 6918.1764 98.4938 -81380.3561 439.4109 0.0000 0.0000 24458.6846 -37105.2600 310.8241 -61563.9446 -36924.3682 309.5774 -358.7808 -323.5774 350868.5612 -1.1517 -1.8431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42135000 LDB: ============= START OF LOAD BALANCING ============== 31980.8 LDB: ============== END OF LOAD BALANCING =============== 31980.8 LDB: =============== DONE WITH MIGRATION ================ 31980.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31981.1 LDB: Largest compute 3084 load 0.042138 is 12.8% of average load 0.328153 LDB: Average compute 0.011244 is 3.4% of average load 0.328153 LDB: TIME 31981.1 LOAD: AVG 0.328153 MAX 0.354179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31981.1 LOAD: AVG 0.328153 MAX 0.354179 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31981.1 LOAD: AVG 0.328153 MAX 0.345687 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31981.2 LDB: =============== DONE WITH MIGRATION ================ 31981.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42135500 124.114 148.739 -399.279 148.739 229.531 -184.468 -399.279 -184.468 -141.563 GPRESSURE: 42135500 87.2076 97.9259 -390.901 181.351 360.288 -123.932 -342.721 -118.484 -141.055 PRESSAVG: 42135500 -3.5274 38.9268 0.659597 38.9268 -40.4921 -47.4962 0.659597 -47.4962 41.3623 GPRESSAVG: 42135500 -2.15962 36.114 0.584981 38.2677 -41.0876 -48.3155 0.829195 -47.2342 42.3129 TIMING: 42135500 CPU: 31980.2, 0.00931382/step Wall: 31980.2, 0.00931382/step, 20.3468 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42135500 1914.5252 10501.5692 6888.6180 95.0386 -81513.2097 796.8392 0.0000 0.0000 24449.8215 -36866.7981 310.7115 -61316.6196 -36694.6049 311.4759 70.6940 102.1469 350415.2702 -0.8857 -0.3114 PRESSURE: 42136000 396.892 290.906 65.3588 290.906 -14.497 -70.8084 65.3588 -70.8084 -584.573 GPRESSURE: 42136000 231.809 222.8 113.21 109.202 99.992 -106.056 208.846 -38.7198 -475.441 PRESSAVG: 42136000 -13.261 36.6106 7.55529 36.6106 26.7884 -26.3921 7.55529 -26.3921 27.8791 GPRESSAVG: 42136000 -11.2868 34.8529 7.44363 35.9866 25.2724 -26.0456 6.71936 -27.9751 29.4812 TIMING: 42136000 CPU: 31984.8, 0.00924679/step Wall: 31984.8, 0.00924679/step, 20.1991 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42136000 1884.8094 10488.4347 6862.4357 82.3132 -81394.1339 610.9830 0.0000 0.0000 24517.2329 -36947.9250 311.5682 -61465.1578 -36773.5541 310.8729 -67.3928 -47.8798 350268.2262 13.8021 14.4889 PRESSURE: 42136500 39.8036 75.4729 104.167 75.4729 173.532 -73.2388 104.167 -73.2388 491.46 GPRESSURE: 42136500 70.6747 22.9653 103.07 46.2454 333.721 -20.8787 75.7339 -171.073 382.041 PRESSAVG: 42136500 34.6489 -10.1315 4.36748 -10.1315 -50.8213 -43.5754 4.36748 -43.5754 5.50928 GPRESSAVG: 42136500 34.5235 -11.2228 5.75415 -10.4122 -50.7236 -42.5402 5.45153 -41.7444 4.30941 TIMING: 42136500 CPU: 31989.4, 0.00927687/step Wall: 31989.4, 0.00927687/step, 20.2635 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42136500 1959.0552 10508.8909 6891.7030 97.9322 -81418.0349 659.3939 0.0000 0.0000 24365.3124 -36935.7473 309.6376 -61301.0597 -36756.1548 311.1628 234.9319 262.1455 349515.6793 -3.5544 -3.9635 LDB: ============= START OF LOAD BALANCING ============== 31995.6 LDB: ============== END OF LOAD BALANCING =============== 31995.6 LDB: =============== DONE WITH MIGRATION ================ 31995.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31996 LDB: Largest compute 454 load 0.041826 is 12.8% of average load 0.327716 LDB: Average compute 0.011235 is 3.4% of average load 0.327716 LDB: TIME 31996 LOAD: AVG 0.327716 MAX 0.354365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 31996 LOAD: AVG 0.327716 MAX 0.354365 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 31996 LOAD: AVG 0.327716 MAX 0.345333 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 31996 LDB: =============== DONE WITH MIGRATION ================ 31996 Info: useSync: 1 useProxySync: 0 PRESSURE: 42137000 -154.716 -64.4747 -305.444 -64.4747 -250.639 -110.574 -305.444 -110.574 -290.573 GPRESSURE: 42137000 -227.12 -148.304 -335.967 -152.2 -328.036 -94.2148 -310.863 344.231 -145.306 PRESSAVG: 42137000 -4.39365 31.4922 -21.5546 31.4922 -22.0545 -33.4596 -21.5546 -33.4596 32.442 GPRESSAVG: 42137000 -4.24106 32.4251 -23.4685 32.2626 -23.1562 -35.0826 -21.1187 -32.8198 31.7008 TIMING: 42137000 CPU: 31994.1, 0.0092899/step Wall: 31994.1, 0.0092899/step, 20.2907 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42137000 1972.1255 10505.3351 6892.2430 92.7937 -81302.7861 380.9633 0.0000 0.0000 24578.7003 -36880.6252 312.3493 -61459.3255 -36704.1719 310.2386 -231.9761 -233.4873 350484.5971 1.9979 1.4345 PRESSURE: 42137500 10.4391 127.954 -4.77077 127.954 175.543 -423.935 -4.77077 -423.935 385.73 GPRESSURE: 42137500 -8.12238 115.835 197.398 -6.7668 176.754 -354.244 31.768 -418.506 459.23 PRESSAVG: 42137500 -0.18057 25.3741 -12.4621 25.3741 -50.7518 87.3753 -12.4621 87.3753 18.3708 GPRESSAVG: 42137500 0.182949 25.415 -11.6476 24.9668 -49.3316 87.813 -13.2161 88.9345 18.0715 TIMING: 42137500 CPU: 31998.7, 0.00920011/step Wall: 31998.7, 0.0092001/step, 20.0933 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42137500 1915.0049 10478.6438 6868.0957 92.9870 -81447.2966 650.3103 0.0000 0.0000 24246.5163 -37195.7386 308.1279 -61442.2549 -37017.0378 309.6590 190.5707 209.2872 349869.6267 -10.8538 -10.3590 PRESSURE: 42138000 -156.145 -38.8216 92.1886 -38.8216 -308.526 169.284 92.1886 169.284 69.658 GPRESSURE: 42138000 -267.847 -80.3046 15.86 -70.6141 -156.806 69.334 115.561 153.522 108.986 PRESSAVG: 42138000 -40.8595 4.63894 39.1571 4.63894 -24.4399 28.1818 39.1571 28.1818 7.83331 GPRESSAVG: 42138000 -40.7367 4.22605 38.2575 6.42912 -23.5701 28.8582 37.6709 26.7169 6.76182 TIMING: 42138000 CPU: 32003.3, 0.00921988/step Wall: 32003.3, 0.00921988/step, 20.1352 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42138000 1871.9611 10454.8575 6872.2250 87.6611 -81416.2865 692.4195 0.0000 0.0000 24114.1457 -37323.0166 306.4457 -61437.1623 -37147.3179 309.4474 -131.6711 -105.2225 351601.9259 -19.1554 -19.1817 PRESSURE: 42138500 -347.031 -39.2148 58.728 -39.2148 -382.273 -12.6057 58.728 -12.6057 -161.041 GPRESSURE: 42138500 -327.584 -22.2572 -51.7471 83.816 -338.643 61.2402 18.1626 -30.1012 -258.988 PRESSAVG: 42138500 -40.011 -3.46266 15.5618 -3.46266 45.3447 -35.202 15.5618 -35.202 8.88676 GPRESSAVG: 42138500 -38.7251 -3.87374 13.5873 -3.84897 43.3498 -34.5317 16.065 -35.463 8.67822 TIMING: 42138500 CPU: 32007.9, 0.00922285/step Wall: 32007.9, 0.00922285/step, 20.1404 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42138500 1884.2147 10452.2418 6944.5461 88.7665 -81368.8439 509.2559 0.0000 0.0000 24144.2520 -37345.5669 306.8283 -61489.8189 -37172.8653 308.8113 -296.7817 -308.4053 350293.0788 4.7401 4.4343 LDB: ============= START OF LOAD BALANCING ============== 32010.4 LDB: ============== END OF LOAD BALANCING =============== 32010.4 LDB: =============== DONE WITH MIGRATION ================ 32010.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32010.7 LDB: Largest compute 3084 load 0.043660 is 13.3% of average load 0.329488 LDB: Average compute 0.011274 is 3.4% of average load 0.329488 LDB: TIME 32010.7 LOAD: AVG 0.329488 MAX 0.353803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32010.7 LOAD: AVG 0.329488 MAX 0.353803 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32010.7 LOAD: AVG 0.329488 MAX 0.347023 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32010.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32010.7 PRESSURE: 42139000 -599.361 89.4471 -359.136 89.4471 36.4151 86.5329 -359.136 86.5329 -612.846 GPRESSURE: 42139000 -512.278 129.152 -363.788 81.1895 -23.0484 55.9518 -324.059 180.135 -601.837 PRESSAVG: 42139000 50.3759 -28.3445 41.6934 -28.3445 -28.5289 -25.1938 41.6934 -25.1938 -12.9724 GPRESSAVG: 42139000 50.4081 -26.9061 44.301 -26.8149 -29.2443 -24.7392 40.0724 -24.3216 -14.0569 TIMING: 42139000 CPU: 32012.5, 0.00927776/step Wall: 32012.5, 0.00927776/step, 20.259 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42139000 1908.8348 10545.5878 6916.7177 80.1874 -81396.6169 456.8089 0.0000 0.0000 24379.3222 -37109.1582 309.8156 -61488.4804 -36929.4441 308.8098 -391.9307 -379.0545 350272.3466 2.9582 2.3690 PRESSURE: 42139500 -304.024 -99.3786 -267.53 -99.3786 -162.928 -81.0415 -267.53 -81.0415 136.193 GPRESSURE: 42139500 -520.393 84.2763 -98.7051 107.189 -13.4626 -61.6001 -287.945 99.1804 247.945 PRESSAVG: 42139500 -25.4085 55.5341 -60.6878 55.5341 49.843 26.9866 -60.6878 26.9866 21.3557 GPRESSAVG: 42139500 -26.5979 57.3024 -58.8132 54.0216 48.6769 26.2602 -59.4935 25.4376 22.1591 TIMING: 42139500 CPU: 32017.2, 0.00929774/step Wall: 32017.2, 0.00929774/step, 20.3014 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42139500 1906.9780 10441.9991 6928.5958 95.5965 -81458.0278 638.9090 0.0000 0.0000 24288.5545 -37157.3949 308.6621 -61445.9493 -36977.0900 309.9025 -110.2531 -95.3037 350744.5705 15.2634 14.7461 WRITING COORDINATES TO DCD FILE AT STEP 42140000 WRITING COORDINATES TO RESTART FILE AT STEP 42140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42140000 247.197 203.589 60.1875 203.589 -714.585 116.095 60.1875 116.095 -700.412 GPRESSURE: 42140000 91.3656 126.083 81.8932 86.9406 -692.626 62.2507 81.7583 32.4573 -526.947 PRESSAVG: 42140000 61.5879 -2.52036 -53.531 -2.52036 -11.3955 -37.5654 -53.531 -37.5654 11.7594 GPRESSAVG: 42140000 60.7306 -3.20846 -54.6718 -3.76086 -9.48053 -37.6331 -53.7183 -39.2342 12.3862 TIMING: 42140000 CPU: 32021.8, 0.00928282/step Wall: 32021.8, 0.00928282/step, 20.2675 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42140000 1904.1495 10435.7772 6941.8468 89.1237 -81380.9930 445.6491 0.0000 0.0000 24477.1967 -37087.2501 311.0594 -61564.4468 -36906.8719 310.3639 -389.2666 -376.0690 349579.2028 20.6506 21.2121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42140000 LDB: ============= START OF LOAD BALANCING ============== 32025.2 LDB: ============== END OF LOAD BALANCING =============== 32025.2 LDB: =============== DONE WITH MIGRATION ================ 32025.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32025.6 LDB: Largest compute 3084 load 0.043010 is 13.1% of average load 0.328929 LDB: Average compute 0.011263 is 3.4% of average load 0.328929 LDB: TIME 32025.6 LOAD: AVG 0.328929 MAX 0.357519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32025.6 LOAD: AVG 0.328929 MAX 0.357519 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32025.6 LOAD: AVG 0.328929 MAX 0.346547 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32025.6 LDB: =============== DONE WITH MIGRATION ================ 32025.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42140500 321.033 -553.96 354.051 -553.96 -119.473 -348.845 354.051 -348.845 75.9214 GPRESSURE: 42140500 209.269 -519.152 391.717 -363.598 -47.6633 -321.557 282.041 -115.013 154.931 PRESSAVG: 42140500 47.3874 -54.6579 -20.4206 -54.6579 -36.575 -9.79059 -20.4206 -9.79059 -14.6183 GPRESSAVG: 42140500 46.8174 -55.0168 -20.3199 -55.5898 -37.3339 -10.0585 -18.7494 -8.93796 -13.2031 TIMING: 42140500 CPU: 32026.5, 0.00936227/step Wall: 32026.5, 0.00936227/step, 20.4397 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42140500 1872.2356 10336.6850 6921.7861 83.3568 -81444.9953 679.8553 0.0000 0.0000 24537.4958 -37013.5807 311.8257 -61551.0765 -36825.1585 310.2456 92.4938 105.5120 349511.1109 -1.2686 -1.2398 PRESSURE: 42141000 -113.35 205.288 9.47415 205.288 -141.039 408.877 9.47415 408.877 115.469 GPRESSURE: 42141000 -145.76 169.331 74.9804 202.283 -2.09003 303.254 -172.031 355.16 55.8614 PRESSAVG: 42141000 61.5872 1.14649 -72.0054 1.14649 -64.686 -72.4157 -72.0054 -72.4157 -2.00474 GPRESSAVG: 42141000 60.738 3.05251 -71.8908 2.4954 -63.6627 -72.0294 -74.762 -72.6367 -2.12297 TIMING: 42141000 CPU: 32031.1, 0.00924135/step Wall: 32031.1, 0.00924135/step, 20.1744 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42141000 1874.7648 10466.3824 6869.9476 84.4375 -81414.1244 494.2433 0.0000 0.0000 24429.4603 -37194.8885 310.4528 -61624.3488 -37021.7009 309.8349 -46.3069 -30.6629 349212.3896 -1.7012 -1.6826 PRESSURE: 42141500 129.965 -31.8514 100.051 -31.8514 7.21076 -272.925 100.051 -272.925 111.903 GPRESSURE: 42141500 249.013 142.53 252.787 21.0466 -60.1956 -170.321 309.88 -444.624 104.746 PRESSAVG: 42141500 84.4077 -13.7801 -34.8645 -13.7801 -56.9048 12.7944 -34.8645 12.7944 -3.00743 GPRESSAVG: 42141500 86.2139 -15.9646 -32.8963 -11.7845 -55.4662 11.4783 -35.4667 11.7102 -3.0947 TIMING: 42141500 CPU: 32035.8, 0.00928055/step Wall: 32035.8, 0.00928055/step, 20.2587 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42141500 1924.5089 10376.5483 6902.8451 86.7760 -81608.0259 552.4510 0.0000 0.0000 24413.6551 -37351.2415 310.2519 -61764.8965 -37173.9567 309.3122 83.0261 97.8544 348266.1214 8.1652 9.2177 LDB: ============= START OF LOAD BALANCING ============== 32040.1 LDB: ============== END OF LOAD BALANCING =============== 32040.1 LDB: =============== DONE WITH MIGRATION ================ 32040.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32040.4 LDB: Largest compute 454 load 0.042142 is 12.8% of average load 0.330241 LDB: Average compute 0.011289 is 3.4% of average load 0.330241 LDB: TIME 32040.4 LOAD: AVG 0.330241 MAX 0.358118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32040.4 LOAD: AVG 0.330241 MAX 0.358118 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32040.4 LOAD: AVG 0.330241 MAX 0.348031 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32040.4 LDB: =============== DONE WITH MIGRATION ================ 32040.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42142000 -56.2141 325.982 -121.012 325.982 69.2192 43.3397 -121.012 43.3397 227.77 GPRESSURE: 42142000 -59.3133 446.018 -276.479 421.916 -33.1705 34.3604 -263.763 8.14443 280.123 PRESSAVG: 42142000 37.1789 -23.0318 -70.9381 -23.0318 -49.9434 26.5148 -70.9381 26.5148 3.88713 GPRESSAVG: 42142000 38.6999 -21.5486 -70.5605 -25.1285 -47.7243 25.9329 -71.8294 27.8143 1.77653 TIMING: 42142000 CPU: 32040.4, 0.00928295/step Wall: 32040.4, 0.00928295/step, 20.2626 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42142000 1930.6128 10372.0157 6827.9243 86.6748 -81443.1109 407.2196 0.0000 0.0000 24212.4676 -37606.1961 307.6952 -61818.6637 -37440.4500 308.4054 80.2583 62.5464 348898.7985 -2.9591 -2.4160 PRESSURE: 42142500 -51.4475 -16.0639 -110.859 -16.0639 -468.572 -68.0544 -110.859 -68.0544 -545.39 GPRESSURE: 42142500 -22.9936 13.7752 11.9481 -92.6714 -566.161 -266.923 -75.6084 -127.912 -356.422 PRESSAVG: 42142500 40.2169 26.7793 -32.4124 26.7793 -4.45309 13.2182 -32.4124 13.2182 2.76372 GPRESSAVG: 42142500 39.7197 24.8254 -32.7036 24.7142 -4.48928 12.7914 -32.0058 13.6846 2.91543 TIMING: 42142500 CPU: 32045, 0.00928472/step Wall: 32045, 0.00928472/step, 20.2652 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42142500 1882.1538 10451.2040 6894.5380 90.8006 -81489.1266 537.4669 0.0000 0.0000 24362.3154 -37270.6479 309.5995 -61632.9633 -37087.7666 309.4289 -355.1363 -315.1925 350401.0950 12.8425 12.7153 PRESSURE: 42143000 521.846 -231.33 -21.8695 -231.33 -358.283 143.469 -21.8695 143.469 55.8994 GPRESSURE: 42143000 455.801 -325.965 -159.296 -118.234 -254.909 181.485 57.4471 37.6754 97.4386 PRESSAVG: 42143000 43.8595 32.0058 40.2677 32.0058 -84.4892 13.9807 40.2677 13.9807 14.112 GPRESSAVG: 42143000 43.9622 32.0292 42.6589 31.8371 -84.0738 12.5971 40.6641 14.4993 13.5592 TIMING: 42143000 CPU: 32049.8, 0.00941508/step Wall: 32049.8, 0.00941508/step, 20.5484 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42143000 1923.3639 10390.0147 6909.5723 113.7810 -81434.9188 614.9073 0.0000 0.0000 24112.6028 -37370.6767 306.4261 -61483.2796 -37196.8050 308.3819 73.1543 99.4438 350590.3759 -8.8393 -8.8508 LDB: ============= START OF LOAD BALANCING ============== 32055 LDB: ============== END OF LOAD BALANCING =============== 32055 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32055 LDB: ============= START OF LOAD BALANCING ============== 32055.4 LDB: Largest compute 3083 load 0.043238 is 13.1% of average load 0.328874 LDB: Average compute 0.011260 is 3.4% of average load 0.328874 LDB: TIME 32055.4 LOAD: AVG 0.328874 MAX 0.356808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32055.4 LOAD: AVG 0.328874 MAX 0.356808 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32055.4 LOAD: AVG 0.328874 MAX 0.346737 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32055.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32055.4 PRESSURE: 42143500 153.289 -15.3366 137.833 -15.3366 19.427 109.733 137.833 109.733 -266.415 GPRESSURE: 42143500 80.4071 -153.38 223.76 -126.24 79.2425 27.8903 210.88 185.37 -182.059 PRESSAVG: 42143500 30.1014 -7.23829 -5.37523 -7.23829 17.3521 34.5788 -5.37523 34.5788 15.8706 GPRESSAVG: 42143500 29.166 -7.81021 -5.28306 -5.01577 16.1719 34.5409 -2.855 35.0542 16.4199 TIMING: 42143500 CPU: 32054.4, 0.00937739/step Wall: 32054.4, 0.00937739/step, 20.4649 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42143500 1971.0207 10317.6768 6894.5808 92.1607 -81575.7486 744.6778 0.0000 0.0000 24315.5927 -37240.0391 309.0057 -61555.6318 -37071.2599 309.2800 -31.2329 -7.4697 349628.7547 21.1081 20.5860 PRESSURE: 42144000 -287.895 58.5103 -125.407 58.5103 -146.029 -131.328 -125.407 -131.328 15.8846 GPRESSURE: 42144000 -86.5785 125.688 -147.788 -73.3606 -144.027 -199.476 -15.5946 -167.107 -108.501 PRESSAVG: 42144000 51.5672 -28.2779 -1.41836 -28.2779 -22.5611 15.596 -1.41836 15.596 -26.0324 GPRESSAVG: 42144000 51.6557 -28.4511 -2.10481 -27.0938 -22.9774 16.3805 -2.00023 14.3603 -25.1416 TIMING: 42144000 CPU: 32059.1, 0.00927538/step Wall: 32059.1, 0.00927538/step, 20.2409 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42144000 1926.8256 10534.5785 6896.0987 94.4543 -81313.7177 520.3469 0.0000 0.0000 24480.3090 -36861.1046 311.0990 -61341.4137 -36688.2471 310.2619 -139.3463 -113.0353 350437.3325 0.9912 1.1789 PRESSURE: 42144500 -357.932 331.729 8.46085 331.729 -708.218 67.36 8.46085 67.36 204.772 GPRESSURE: 42144500 -222.464 285.559 -10.984 113.158 -662.438 119.707 -35.4275 -244.997 77.873 PRESSAVG: 42144500 75.7702 9.74932 2.35038 9.74932 -30.9317 0.750573 2.35038 0.750573 17.154 GPRESSAVG: 42144500 73.9191 8.87653 4.31921 9.6132 -29.9544 -0.653435 1.81867 0.021892 20.6483 TIMING: 42144500 CPU: 32063.7, 0.00928175/step Wall: 32063.7, 0.00928175/step, 20.2535 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42144500 1910.6603 10337.2780 6900.2643 95.3805 -81331.7701 553.1652 0.0000 0.0000 24501.9333 -37033.0886 311.3738 -61535.0219 -36858.4933 311.2298 -287.1261 -269.0097 350603.5623 20.6641 21.5377 LDB: ============= START OF LOAD BALANCING ============== 32069.9 LDB: ============== END OF LOAD BALANCING =============== 32069.9 LDB: =============== DONE WITH MIGRATION ================ 32069.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32070.3 LDB: Largest compute 854 load 0.040764 is 12.4% of average load 0.328493 LDB: Average compute 0.011253 is 3.4% of average load 0.328493 LDB: TIME 32070.3 LOAD: AVG 0.328493 MAX 0.367847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32070.3 LOAD: AVG 0.328493 MAX 0.367847 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32070.3 LOAD: AVG 0.328493 MAX 0.34632 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32070.3 LDB: =============== DONE WITH MIGRATION ================ 32070.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42145000 WRITING COORDINATES TO RESTART FILE AT STEP 42145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42145000 82.8696 -231.298 -188.445 -231.298 155.341 -245.794 -188.445 -245.794 91.6796 GPRESSURE: 42145000 114.974 -302.93 -164.303 -295.045 274.089 -356.319 -152.58 -199.365 -76.8048 PRESSAVG: 42145000 17.8477 8.491 -12.7624 8.491 -48.6043 50.1085 -12.7624 50.1085 10.1868 GPRESSAVG: 42145000 17.5072 8.47029 -11.7528 10.0974 -48.2454 52.2919 -14.4669 48.7708 8.48372 TIMING: 42145000 CPU: 32068.4, 0.00937676/step Wall: 32068.4, 0.00937676/step, 20.4596 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42145000 1902.6554 10389.3165 6882.5256 76.8184 -81670.6690 683.4343 0.0000 0.0000 24669.2020 -37066.7167 313.4994 -61735.9187 -36889.5411 309.7272 109.9634 104.0861 349664.9178 -6.8566 -7.4182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42145000 PRESSURE: 42145500 -22.091 -62.8609 161.246 -62.8609 304.582 496.365 161.246 496.365 416.989 GPRESSURE: 42145500 6.0757 -113.555 244.386 77.4329 383.855 485.984 -55.0704 249.412 373.183 PRESSAVG: 42145500 47.5789 15.9578 -14.743 15.9578 -27.046 39.5499 -14.743 39.5499 -19.301 GPRESSAVG: 42145500 48.3611 17.3366 -13.8943 14.6151 -26.742 37.8283 -17.0243 39.3987 -18.5954 TIMING: 42145500 CPU: 32073, 0.00925752/step Wall: 32073, 0.00925752/step, 20.1981 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42145500 1886.3999 10328.6094 6881.0323 83.3227 -81569.8877 667.7264 0.0000 0.0000 24492.3754 -37230.4217 311.2523 -61722.7970 -37052.3471 310.9059 233.1600 254.3713 349519.0399 0.4106 1.0079 PRESSURE: 42146000 -191.296 -72.8949 307.129 -72.8949 192.395 -419.57 307.129 -419.57 315.705 GPRESSURE: 42146000 -184.08 -50.5605 205.16 -302.453 217.184 -321.649 192.431 -79.6449 230.45 PRESSAVG: 42146000 46.1629 45.4689 15.4015 45.4689 -32.2811 -27.8171 15.4015 -27.8171 -3.32491 GPRESSAVG: 42146000 44.0958 44.8113 15.3255 43.0558 -32.17 -28.0063 16.3757 -28.4616 -3.33441 TIMING: 42146000 CPU: 32077.7, 0.00929658/step Wall: 32077.7, 0.00929658/step, 20.282 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42146000 1885.6609 10528.8539 6873.5815 103.4144 -81662.1648 662.3506 0.0000 0.0000 24323.2193 -37285.0842 309.1026 -61608.3036 -37102.0827 310.1745 105.6012 87.8512 348896.1766 3.5190 2.8638 PRESSURE: 42146500 148.987 -4.38115 -94.194 -4.38115 -59.2052 106.316 -94.194 106.316 12.5854 GPRESSURE: 42146500 168.587 87.7035 -197.568 9.76371 93.539 88.2606 -294.527 204.369 -17.5772 PRESSAVG: 42146500 20.2413 -38.9105 45.6247 -38.9105 -16.1256 23.6519 45.6247 23.6519 0.0179674 GPRESSAVG: 42146500 19.7304 -41.1142 46.9681 -36.3806 -17.1523 23.3102 45.5401 24.4192 0.72159 TIMING: 42146500 CPU: 32082.4, 0.00932572/step Wall: 32082.4, 0.00932572/step, 20.3443 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42146500 1898.0655 10469.2540 6842.3081 91.5723 -81233.8502 444.0623 0.0000 0.0000 24480.3845 -37008.2036 311.0999 -61488.5881 -36821.6780 309.9089 34.1223 81.5164 349766.6778 1.3779 1.0999 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 ============== 32085.2 LDB: Largest compute 454 load 0.041798 is 12.7% of average load 0.328783 LDB: Average compute 0.011262 is 3.4% of average load 0.328783 LDB: TIME 32085.2 LOAD: AVG 0.328783 MAX 0.355765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32085.2 LOAD: AVG 0.328783 MAX 0.355765 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32085.2 LOAD: AVG 0.328783 MAX 0.345058 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32085.2 LDB: =============== DONE WITH MIGRATION ================ 32085.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42147000 -25.8552 102.718 -51.7741 102.718 -160.344 185.539 -51.7741 185.539 -476.364 GPRESSURE: 42147000 -81.8231 194.345 -126.746 113.941 -40.8473 5.62016 70.5627 74.2752 -463.361 PRESSAVG: 42147000 10.1119 -44.4652 42.5925 -44.4652 -5.99015 8.87101 42.5925 8.87101 -13.3234 GPRESSAVG: 42147000 9.67929 -41.9334 42.6572 -45.225 -6.77909 9.73687 44.0663 8.38008 -13.1749 TIMING: 42147000 CPU: 32087, 0.00929905/step Wall: 32087, 0.00929905/step, 20.2848 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42147000 1880.9367 10372.7031 6953.9919 88.6595 -81273.9619 505.4326 0.0000 0.0000 24637.1916 -36835.0465 313.0926 -61472.2381 -36656.0965 310.1359 -220.8543 -195.3437 350108.9342 -3.0672 -3.4249 PRESSURE: 42147500 152.593 118.78 47.6584 118.78 -267.601 -7.54444 47.6584 -7.54444 195.599 GPRESSURE: 42147500 222.397 61.2539 -12.6059 207.825 -255.358 93.0629 84.9285 -62.0399 209.393 PRESSAVG: 42147500 -2.28521 -8.72848 -50.5152 -8.72848 -11.5118 -7.63481 -50.5152 -7.63481 18.3812 GPRESSAVG: 42147500 -2.88902 -9.92748 -50.0254 -10.0172 -11.9077 -9.64855 -50.8356 -7.23435 17.9484 TIMING: 42147500 CPU: 32091.6, 0.00923389/step Wall: 32091.6, 0.00923389/step, 20.1414 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42147500 1874.0254 10311.4003 6859.9412 80.7585 -80995.8363 477.7477 0.0000 0.0000 24694.2573 -36697.7059 313.8178 -61391.9632 -36520.5175 310.5609 26.8637 58.8108 351689.3876 1.5281 1.0506 PRESSURE: 42148000 -508.559 201.254 -64.6289 201.254 -141.376 -190.174 -64.6289 -190.174 246.872 GPRESSURE: 42148000 -382.568 447.815 -158.218 423.758 -178.294 -141.427 -70.4777 -208.813 178.843 PRESSAVG: 42148000 40.9628 -18.2431 15.5662 -18.2431 -45.3725 20.6332 15.5662 20.6332 25.9811 GPRESSAVG: 42148000 42.0876 -16.3538 16.1644 -18.1925 -45.4317 19.6828 16.2409 19.9796 26.6593 TIMING: 42148000 CPU: 32096.3, 0.00929789/step Wall: 32096.3, 0.00929789/step, 20.2797 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42148000 1850.9412 10478.3447 6893.4500 91.6293 -81268.0036 574.5172 0.0000 0.0000 24583.8800 -36795.2412 312.4151 -61379.1212 -36612.1637 310.7521 -134.3542 -127.3396 351111.2097 7.1905 7.7717 LDB: ============= START OF LOAD BALANCING ============== 32099.7 LDB: ============== END OF LOAD BALANCING =============== 32099.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32099.7 LDB: ============= START OF LOAD BALANCING ============== 32100 LDB: Largest compute 3084 load 0.042740 is 13.0% of average load 0.327576 LDB: Average compute 0.011214 is 3.4% of average load 0.327576 LDB: TIME 32100 LOAD: AVG 0.327576 MAX 0.36241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32100 LOAD: AVG 0.327576 MAX 0.36241 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32100 LOAD: AVG 0.327576 MAX 0.344984 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32100 LDB: =============== DONE WITH MIGRATION ================ 32100 Info: useSync: 1 useProxySync: 0 PRESSURE: 42148500 -431.415 335.057 24.6491 335.057 736.541 447.417 24.6491 447.417 -101.462 GPRESSURE: 42148500 -437.747 429.564 -122.975 100.062 580.294 312.807 71.6693 450.435 56.5215 PRESSAVG: 42148500 23.0845 -32.2344 -26.4136 -32.2344 19.3642 26.4836 -26.4136 26.4836 8.20742 GPRESSAVG: 42148500 22.2069 -31.9051 -25.7499 -31.5573 23.0412 27.6932 -26.5158 27.9082 8.94048 TIMING: 42148500 CPU: 32100.9, 0.00927647/step Wall: 32100.9, 0.00927647/step, 20.2317 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42148500 1948.5486 10452.8421 6893.3252 89.9408 -81242.0323 443.8997 0.0000 0.0000 24404.7107 -37008.7652 310.1382 -61413.4759 -36826.5371 311.5042 67.8880 66.3560 349300.2737 16.8854 18.0629 PRESSURE: 42149000 -86.4784 -0.278444 -302.634 -0.278444 366.914 100.572 -302.634 100.572 684.051 GPRESSURE: 42149000 -53.7828 76.9982 -244.568 2.21882 433.667 38.9748 -300.196 274.344 617.482 PRESSAVG: 42149000 -0.739895 -24.7854 1.72344 -24.7854 26.7937 -22.1474 1.72344 -22.1474 34.41 GPRESSAVG: 42149000 -0.374021 -24.1647 1.38221 -23.9777 27.2078 -20.9992 4.5663 -21.8442 34.1942 TIMING: 42149000 CPU: 32105.5, 0.00927856/step Wall: 32105.5, 0.00927856/step, 20.235 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42149000 1875.8083 10493.4108 6914.4517 81.8740 -81192.7266 484.9441 0.0000 0.0000 24265.9802 -37076.2574 308.3752 -61342.2376 -36910.4999 310.3048 321.4953 332.4554 351003.8880 20.1546 20.3427 PRESSURE: 42149500 124.794 32.4865 149.738 32.4865 -598.344 96.6143 149.738 96.6143 430.155 GPRESSURE: 42149500 214.417 38.8213 81.6848 -108.711 -508.693 -49.8311 67.4037 13.4872 413.205 PRESSAVG: 42149500 31.0193 -89.4218 -26.5383 -89.4218 -10.3497 25.0737 -26.5383 25.0737 16.4148 GPRESSAVG: 42149500 30.227 -87.25 -25.7599 -89.8021 -9.30426 23.0769 -25.6582 25.7366 17.2769 TIMING: 42149500 CPU: 32110.2, 0.00926565/step Wall: 32110.2, 0.00926564/step, 20.2055 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42149500 1861.4325 10422.6259 6903.3908 90.1402 -81539.2726 781.9609 0.0000 0.0000 24259.4084 -37220.3139 308.2917 -61479.7223 -37041.9523 309.3366 -14.4653 39.6431 350877.0314 12.3615 12.7332 LDB: ============= START OF LOAD BALANCING ============== 32114.5 LDB: ============== END OF LOAD BALANCING =============== 32114.5 LDB: =============== DONE WITH MIGRATION ================ 32114.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32114.9 LDB: Largest compute 1118 load 0.041799 is 12.7% of average load 0.329163 LDB: Average compute 0.011249 is 3.4% of average load 0.329163 LDB: TIME 32114.9 LOAD: AVG 0.329163 MAX 0.358408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32114.9 LOAD: AVG 0.329163 MAX 0.358408 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32114.9 LOAD: AVG 0.329163 MAX 0.346925 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32114.9 LDB: =============== DONE WITH MIGRATION ================ 32114.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42150000 WRITING COORDINATES TO RESTART FILE AT STEP 42150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42150000 793.358 -32.8234 -137.776 -32.8234 -108.862 -458.881 -137.776 -458.881 451.217 GPRESSURE: 42150000 767.322 -147.4 43.2667 -81.7604 53.6845 -505.862 -206.263 -388.384 409.998 PRESSAVG: 42150000 50.1234 -100.219 33.7252 -100.219 -30.1132 30.2596 33.7252 30.2596 6.93289 GPRESSAVG: 42150000 50.224 -98.5492 34.5281 -99.422 -29.1005 32.0825 33.0804 30.7526 6.42904 TIMING: 42150000 CPU: 32114.9, 0.00938779/step Wall: 32114.9, 0.00938779/step, 20.4706 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42150000 1875.5726 10430.2017 6900.8798 98.9657 -81563.6221 646.8602 0.0000 0.0000 24412.9836 -37198.1585 310.2434 -61611.1421 -37027.1110 309.7007 378.5710 410.3351 349837.9895 8.9810 9.1842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42150000 PRESSURE: 42150500 -20.5692 139.849 -12.6357 139.849 667.197 -67.6483 -12.6357 -67.6483 329.043 GPRESSURE: 42150500 133.316 188.288 -20.4691 116.077 551.073 -24.2955 336.813 -32.4946 361.496 PRESSAVG: 42150500 25.7605 -33.9354 -13.0522 -33.9354 6.44911 52.5559 -13.0522 52.5559 -12.7119 GPRESSAVG: 42150500 26.2049 -33.5062 -13.3075 -33.6888 5.26132 53.5629 -11.2296 52.4186 -13.4453 TIMING: 42150500 CPU: 32119.5, 0.00921864/step Wall: 32119.5, 0.00921864/step, 20.1005 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42150500 1857.5045 10363.4878 6896.1317 81.9749 -81685.4211 923.0965 0.0000 0.0000 24484.5167 -37078.7089 311.1524 -61563.2256 -36909.9195 309.7805 325.2238 348.6284 349346.1777 6.4993 6.0070 PRESSURE: 42151000 -460.107 28.3069 46.7679 28.3069 -196.338 236.419 46.7679 236.419 -101.563 GPRESSURE: 42151000 -261.005 44.4051 20.8596 82.2497 -322.311 379.864 37.3378 156.219 -108.011 PRESSAVG: 42151000 64.0217 38.9403 -89.2467 38.9403 30.2663 61.2713 -89.2467 61.2713 -1.3313 GPRESSAVG: 42151000 65.3369 38.9643 -88.9026 39.1193 30.8943 60.8094 -90.1197 61.4786 -2.51328 TIMING: 42151000 CPU: 32124.1, 0.0092617/step Wall: 32124.1, 0.0092617/step, 20.1931 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42151000 1900.7456 10463.8132 6923.8917 91.2186 -81161.6121 412.0897 0.0000 0.0000 24245.8524 -37124.0009 308.1194 -61369.8532 -36948.8859 309.5024 -252.6693 -230.4425 351108.9894 30.9856 31.2393 LDB: ============= START OF LOAD BALANCING ============== 32129.3 LDB: ============== END OF LOAD BALANCING =============== 32129.3 LDB: =============== DONE WITH MIGRATION ================ 32129.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32129.7 LDB: Largest compute 454 load 0.044380 is 13.5% of average load 0.328506 LDB: Average compute 0.011247 is 3.4% of average load 0.328506 LDB: TIME 32129.7 LOAD: AVG 0.328506 MAX 0.353425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32129.7 LOAD: AVG 0.328506 MAX 0.353425 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32129.7 LOAD: AVG 0.328506 MAX 0.345622 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32129.7 LDB: =============== DONE WITH MIGRATION ================ 32129.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42151500 -158.03 122.669 189.599 122.669 61.7383 -100.641 189.599 -100.641 185.906 GPRESSURE: 42151500 -15.6787 -61.5591 255.681 236.061 -6.63011 24.2809 247.626 -243.854 145.635 PRESSAVG: 42151500 58.3369 40.534 -53.1457 40.534 -34.0621 27.8689 -53.1457 27.8689 -8.81398 GPRESSAVG: 42151500 57.3923 39.919 -51.5905 39.22 -36.001 27.5123 -51.7879 25.9789 -8.81778 TIMING: 42151500 CPU: 32128.7, 0.00926142/step Wall: 32128.7, 0.00926142/step, 20.1912 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42151500 1893.7320 10468.1614 6919.6475 71.9304 -81642.4538 793.4210 0.0000 0.0000 24381.3177 -37114.2438 309.8410 -61495.5615 -36954.1160 310.4780 29.8713 41.1087 350668.5682 5.1536 4.1912 PRESSURE: 42152000 102.599 4.47478 -61.0055 4.47478 -105.107 -146.878 -61.0055 -146.878 -519.796 GPRESSURE: 42152000 -29.1507 11.1633 -50.4348 18.1608 -14.8475 -89.2682 -97.3543 -236.912 -445.719 PRESSAVG: 42152000 4.57156 14.4487 23.1302 14.4487 6.75583 51.8377 23.1302 51.8377 10.1501 GPRESSAVG: 42152000 5.76569 14.2977 22.7599 14.2729 5.04297 52.1159 23.8659 51.2505 10.3384 TIMING: 42152000 CPU: 32133.4, 0.00929922/step Wall: 32133.4, 0.00929922/step, 20.2723 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42152000 1930.0565 10461.5134 6973.2956 104.8528 -81640.8350 631.3604 0.0000 0.0000 24386.2129 -37153.5434 309.9032 -61539.7563 -36975.9828 309.5454 -174.1011 -163.2392 349736.0460 7.1592 7.0490 PRESSURE: 42152500 14.3015 106.768 76.2286 106.768 95.4748 251.858 76.2286 251.858 -517.116 GPRESSURE: 42152500 15.5175 -88.0211 -1.91988 23.3402 217.037 254.634 193.035 136.884 -544.938 PRESSAVG: 42152500 79.9072 -59.539 22.2719 -59.539 -58.2614 26.6643 22.2719 26.6643 -27.5575 GPRESSAVG: 42152500 78.6117 -59.5289 24.5512 -57.7749 -56.7515 25.4872 21.769 28.1492 -26.2715 TIMING: 42152500 CPU: 32138, 0.00928427/step Wall: 32138, 0.00928427/step, 20.2384 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42152500 1924.0837 10354.3333 6925.6286 83.6031 -81161.3725 464.0331 0.0000 0.0000 24322.9480 -37086.7428 309.0992 -61409.6907 -36907.8108 309.4100 -135.7799 -104.1281 350561.5755 -1.9706 -1.4704 LDB: ============= START OF LOAD BALANCING ============== 32144.2 LDB: ============== END OF LOAD BALANCING =============== 32144.2 LDB: =============== DONE WITH MIGRATION ================ 32144.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32144.6 LDB: Largest compute 1972 load 0.043375 is 13.2% of average load 0.329703 LDB: Average compute 0.011252 is 3.4% of average load 0.329703 LDB: TIME 32144.6 LOAD: AVG 0.329703 MAX 0.359244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32144.6 LOAD: AVG 0.329703 MAX 0.359244 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32144.6 LOAD: AVG 0.329703 MAX 0.347617 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32144.6 LDB: =============== DONE WITH MIGRATION ================ 32144.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42153000 126.008 121.066 698.155 121.066 -338.776 378.583 698.155 378.583 -134.222 GPRESSURE: 42153000 308.48 -69.0854 675.446 -26.772 -452.294 274.61 586.123 343.929 -115.794 PRESSAVG: 42153000 64.2245 -29.8342 54.7147 -29.8342 -78.0042 40.3512 54.7147 40.3512 5.999 GPRESSAVG: 42153000 64.1801 -30.8187 53.9917 -29.4618 -78.7536 40.2054 55.5567 40.3869 5.85276 TIMING: 42153000 CPU: 32142.7, 0.00933554/step Wall: 32142.7, 0.00933554/step, 20.3489 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42153000 1928.6809 10431.7088 6899.1730 90.5718 -81385.8550 508.1939 0.0000 0.0000 24430.5467 -37096.9799 310.4666 -61527.5266 -36914.5155 310.2261 -115.6634 -86.5357 349671.7002 -2.5936 -2.9069 PRESSURE: 42153500 193.362 36.551 -235.616 36.551 -97.5684 256.032 -235.616 256.032 455.662 GPRESSURE: 42153500 200.924 -7.21031 -59.9209 24.5378 -55.727 252.944 -333.178 256.365 434.498 PRESSAVG: 42153500 62.0235 19.9468 25.1043 19.9468 -49.1081 39.3061 25.1043 39.3061 -7.31572 GPRESSAVG: 42153500 62.4723 20.7705 25.3689 19.5571 -47.3245 40.6458 24.0749 38.7784 -10.2486 TIMING: 42153500 CPU: 32147.3, 0.00922669/step Wall: 32147.3, 0.00922669/step, 20.1103 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42153500 1880.2261 10521.8732 6910.8126 90.2823 -81374.2297 537.5263 0.0000 0.0000 24414.8714 -37018.6378 310.2674 -61433.5092 -36842.1199 310.4268 183.8184 193.2315 349788.6445 1.8666 1.6331 PRESSURE: 42154000 -140.801 139.79 103.658 139.79 360.791 152.118 103.658 152.118 427.173 GPRESSURE: 42154000 73.2863 414.941 21.433 -181.323 469.688 135.148 79.3357 134.352 184.377 PRESSAVG: 42154000 53.625 17.7374 61.7424 17.7374 -89.8381 -22.3992 61.7424 -22.3992 -19.4257 GPRESSAVG: 42154000 52.756 17.5547 61.0846 18.5647 -89.3917 -21.5929 61.8822 -22.0519 -20.1796 TIMING: 42154000 CPU: 32151.9, 0.0092415/step Wall: 32151.9, 0.0092415/step, 20.1413 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42154000 1882.9956 10423.8346 6952.6353 81.0692 -81507.7967 585.4091 0.0000 0.0000 24352.8468 -37229.0061 309.4791 -61581.8529 -37052.0529 309.5623 215.7210 242.4506 348413.3250 -18.5462 -18.9385 PRESSURE: 42154500 -367.423 101.005 118.466 101.005 307.683 -173.419 118.466 -173.419 112.024 GPRESSURE: 42154500 -308.433 139.8 28.2069 57.9531 327.418 -151.804 31.8572 -252.69 44.6427 PRESSAVG: 42154500 16.6129 -9.29076 -0.582952 -9.29076 -9.70774 35.3872 -0.582952 35.3872 28.4364 GPRESSAVG: 42154500 15.9713 -7.77096 -0.330188 -9.68379 -9.25992 33.8195 -1.23616 34.9292 27.7173 TIMING: 42154500 CPU: 32156.6, 0.00929362/step Wall: 32156.6, 0.00929362/step, 20.2536 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42154500 1883.0719 10422.2601 6902.6860 76.1358 -81448.8993 557.8880 0.0000 0.0000 24503.9915 -37102.8661 311.3999 -61606.8576 -36914.0593 309.7067 17.4279 21.2091 349250.0898 11.7805 11.4762 LDB: ============= START OF LOAD BALANCING ============== 32159 LDB: ============== END OF LOAD BALANCING =============== 32159 LDB: =============== DONE WITH MIGRATION ================ 32159 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32159.4 LDB: Largest compute 3084 load 0.041042 is 12.5% of average load 0.329639 LDB: Average compute 0.011293 is 3.4% of average load 0.329639 LDB: TIME 32159.4 LOAD: AVG 0.329639 MAX 0.354267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32159.4 LOAD: AVG 0.329639 MAX 0.354267 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32159.4 LOAD: AVG 0.329639 MAX 0.347496 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32159.4 LDB: =============== DONE WITH MIGRATION ================ 32159.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42155000 WRITING COORDINATES TO RESTART FILE AT STEP 42155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42155000 253.362 -333.307 176.585 -333.307 598.137 -401.047 176.585 -401.047 252.171 GPRESSURE: 42155000 389.928 -85.6683 153.609 -374.612 471.442 -370.963 -38.5555 -383.176 241.369 PRESSAVG: 42155000 13.9837 10.9335 60.4241 10.9335 -19.9751 13.3029 60.4241 13.3029 2.61824 GPRESSAVG: 42155000 14.5921 10.5455 59.3633 9.53792 -19.4721 13.4206 61.6197 15.7883 4.21968 TIMING: 42155000 CPU: 32161.2, 0.00930351/step Wall: 32161.2, 0.00930351/step, 20.2739 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42155000 1927.5028 10463.7536 6934.2106 89.4950 -81561.8792 817.3023 0.0000 0.0000 24160.6187 -37168.9961 307.0363 -61329.6148 -36989.9548 310.0675 367.8901 367.5796 349304.6072 -1.1244 -0.2201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42155000 PRESSURE: 42155500 -317.749 -18.5094 26.7229 -18.5094 457.837 -33.8179 26.7229 -33.8179 -10.034 GPRESSURE: 42155500 -267.861 -110.144 -61.4673 -39.7176 382.731 35.5436 76.0672 -33.6321 63.436 PRESSAVG: 42155500 9.31286 -48.8447 1.29152 -48.8447 6.6778 62.3486 1.29152 62.3486 11.9892 GPRESSAVG: 42155500 9.14938 -50.3184 1.81526 -47.7642 7.37163 62.2498 2.16112 61.9123 11.9727 TIMING: 42155500 CPU: 32165.8, 0.00922307/step Wall: 32165.8, 0.00922307/step, 20.0973 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42155500 1888.5146 10571.2644 6891.3896 88.2377 -81375.2818 545.0231 0.0000 0.0000 24394.7488 -36996.1037 310.0116 -61390.8525 -36819.4973 310.1838 43.3513 59.4355 350830.0357 9.3266 9.4979 PRESSURE: 42156000 543.276 -38.4964 -169.877 -38.4964 2.62566 -41.7635 -169.877 -41.7635 -494.981 GPRESSURE: 42156000 503.634 -164.94 -117.447 -113.568 213.654 -39.9577 94.4992 -70.5551 -561.608 PRESSAVG: 42156000 -7.11186 -13.7666 26.7734 -13.7666 -26.9706 49.4727 26.7734 49.4727 36.4653 GPRESSAVG: 42156000 -7.87757 -13.6736 30.6613 -14.4275 -25.5271 48.8258 27.782 48.6269 36.3332 TIMING: 42156000 CPU: 32170.5, 0.00925677/step Wall: 32170.5, 0.00925677/step, 20.1695 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42156000 1910.8078 10424.9782 6956.6900 102.7063 -81626.2691 672.2993 0.0000 0.0000 24356.9348 -37201.8527 309.5311 -61558.7875 -37029.3269 310.0534 16.9735 51.8933 349550.2749 0.7943 0.9761 LDB: ============= START OF LOAD BALANCING ============== 32173.9 LDB: ============== END OF LOAD BALANCING =============== 32173.9 LDB: =============== DONE WITH MIGRATION ================ 32173.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32174.2 LDB: Largest compute 3083 load 0.042948 is 13.0% of average load 0.329497 LDB: Average compute 0.011270 is 3.4% of average load 0.329497 LDB: TIME 32174.2 LOAD: AVG 0.329497 MAX 0.35005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32174.2 LOAD: AVG 0.329497 MAX 0.35005 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32174.2 LOAD: AVG 0.329497 MAX 0.347276 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32174.2 LDB: =============== DONE WITH MIGRATION ================ 32174.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42156500 525.369 2.49379 -341.911 2.49379 326.519 35.0729 -341.911 35.0729 280.45 GPRESSURE: 42156500 375.532 23.6867 -366.709 -111.593 379.423 65.5548 -17.1226 83.3038 347.954 PRESSAVG: 42156500 0.367957 17.4847 2.3429 17.4847 -40.4685 -25.1417 2.3429 -25.1417 24.7864 GPRESSAVG: 42156500 -0.52547 16.0686 2.86669 16.0847 -39.4617 -23.9732 0.568989 -25.0624 25.5854 TIMING: 42156500 CPU: 32175.1, 0.00926676/step Wall: 32175.1, 0.00926675/step, 20.1899 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42156500 1909.1108 10402.3622 6909.5005 94.3235 -81729.2232 764.5131 0.0000 0.0000 24492.4839 -37156.9292 311.2537 -61649.4131 -36980.9492 309.2141 377.4458 367.6363 348413.1091 -5.1047 -4.8006 PRESSURE: 42157000 420.995 -273.448 -7.26934 -273.448 -185.566 154.359 -7.26934 154.359 -211.913 GPRESSURE: 42157000 328.879 -187.353 128.209 -93.0107 -119.706 133.139 2.8343 129.717 -146.875 PRESSAVG: 42157000 59.4368 -43.2733 14.0399 -43.2733 -43.5915 9.9573 14.0399 9.9573 9.13883 GPRESSAVG: 42157000 57.3836 -42.2429 15.1075 -42.2375 -43.1433 10.6304 14.1871 10.1786 9.98741 TIMING: 42157000 CPU: 32179.8, 0.00929744/step Wall: 32179.8, 0.00929744/step, 20.2555 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42157000 1962.6280 10315.6296 6903.1217 85.3963 -81478.0742 596.0171 0.0000 0.0000 24514.0922 -37101.1894 311.5283 -61615.2815 -36921.2440 309.5184 7.8387 20.7659 349023.3417 8.3281 8.0759 PRESSURE: 42157500 553.49 -32.031 -174.64 -32.031 569.467 -175.741 -174.64 -175.741 -212.117 GPRESSURE: 42157500 521.876 -13.48 -150.584 -141.439 544.286 -198.703 -105.976 69.55 -118.059 PRESSAVG: 42157500 -21.7262 -29.6681 -64.8889 -29.6681 -13.4587 -9.62832 -64.8889 -9.62832 -12.3712 GPRESSAVG: 42157500 -21.3703 -28.0065 -64.724 -31.7236 -13.9202 -8.4028 -63.7843 -9.57737 -12.8155 TIMING: 42157500 CPU: 32184.4, 0.0092533/step Wall: 32184.4, 0.0092533/step, 20.1581 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42157500 1891.7737 10353.1873 6903.8642 95.5352 -81662.9507 675.4789 0.0000 0.0000 24444.4119 -37298.6995 310.6428 -61743.1114 -37121.5880 309.3595 303.6132 316.0343 348935.4297 -15.8520 -16.0353 LDB: ============= START OF LOAD BALANCING ============== 32188.7 LDB: ============== END OF LOAD BALANCING =============== 32188.7 LDB: =============== DONE WITH MIGRATION ================ 32188.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32189.1 LDB: Largest compute 3083 load 0.045194 is 13.8% of average load 0.328628 LDB: Average compute 0.011270 is 3.4% of average load 0.328628 LDB: TIME 32189.1 LOAD: AVG 0.328628 MAX 0.35733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32189.1 LOAD: AVG 0.328628 MAX 0.35733 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32189.1 LOAD: AVG 0.328628 MAX 0.345863 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32189.1 LDB: =============== DONE WITH MIGRATION ================ 32189.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42158000 125.574 -215.523 -103.402 -215.523 -585.405 -253.594 -103.402 -253.594 -579.073 GPRESSURE: 42158000 -20.8211 -236.098 -108.465 -129.781 -404.359 -275.543 -212.015 -185.557 -579.636 PRESSAVG: 42158000 62.1826 -73.0835 -32.7549 -73.0835 -2.02085 -55.7384 -32.7549 -55.7384 -0.557358 GPRESSAVG: 42158000 61.3721 -73.2989 -31.851 -74.6693 -2.64009 -55.7323 -33.091 -55.9879 0.258838 TIMING: 42158000 CPU: 32189, 0.00924166/step Wall: 32189, 0.00924166/step, 20.1314 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42158000 1903.8372 10356.3868 6958.3234 77.3655 -81513.9768 639.9966 0.0000 0.0000 24427.3212 -37150.7462 310.4256 -61578.0674 -36976.4625 309.5319 -346.3015 -334.9389 350175.2372 19.8681 19.6636 PRESSURE: 42158500 26.0692 -311.017 -58.9057 -311.017 -18.5071 73.2247 -58.9057 73.2247 -68.9118 GPRESSURE: 42158500 60.5877 -192.185 -175.812 -408.507 -50.8196 171.545 15.0358 51.4478 -57.0178 PRESSAVG: 42158500 15.3369 -52.7055 -33.0052 -52.7055 1.10226 2.77979 -33.0052 2.77979 -8.18037 GPRESSAVG: 42158500 15.7297 -52.0383 -35.4382 -50.719 -0.336742 2.66076 -31.5418 3.82153 -7.26072 TIMING: 42158500 CPU: 32193.6, 0.00920235/step Wall: 32193.6, 0.00920235/step, 20.0445 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42158500 1867.6164 10407.7020 6894.4095 104.7496 -81288.8850 544.2412 0.0000 0.0000 24263.6604 -37206.5060 308.3458 -61470.1664 -37030.2556 309.1574 -20.4499 -15.7499 349948.1020 2.7529 2.7108 PRESSURE: 42159000 92.0618 -49.5023 265.332 -49.5023 367.72 -143.555 265.332 -143.555 -383.747 GPRESSURE: 42159000 189.226 185.51 106.374 -298.206 368.372 -272.675 444.072 3.85753 -374.221 PRESSAVG: 42159000 46.6797 -22.1063 15.8731 -22.1063 -11.5689 -8.30656 15.8731 -8.30656 10.3813 GPRESSAVG: 42159000 48.0075 -21.6799 15.9995 -21.4463 -11.5903 -4.14359 14.9826 -9.10349 10.4345 TIMING: 42159000 CPU: 32198.2, 0.00921303/step Wall: 32198.2, 0.00921303/step, 20.0665 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42159000 1942.4339 10445.2056 6942.3030 93.3428 -81411.4297 629.3331 0.0000 0.0000 24369.8430 -36988.9683 309.6951 -61358.8113 -36827.1369 309.7542 25.3449 61.1259 349226.0697 15.1640 15.6172 LDB: ============= START OF LOAD BALANCING ============== 32203.4 LDB: ============== END OF LOAD BALANCING =============== 32203.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32203.4 LDB: ============= START OF LOAD BALANCING ============== 32203.8 LDB: Largest compute 454 load 0.043184 is 13.1% of average load 0.328711 LDB: Average compute 0.011261 is 3.4% of average load 0.328711 LDB: TIME 32203.8 LOAD: AVG 0.328711 MAX 0.358331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32203.8 LOAD: AVG 0.328711 MAX 0.358331 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32203.8 LOAD: AVG 0.328711 MAX 0.34624 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32203.8 LDB: =============== DONE WITH MIGRATION ================ 32203.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42159500 -508.189 -75.2199 62.0635 -75.2199 26.5745 -7.91207 62.0635 -7.91207 -295.809 GPRESSURE: 42159500 -477.615 53.1039 80.5314 17.7917 57.3904 67.49 55.716 59.7899 -261.644 PRESSAVG: 42159500 4.83372 -22.0696 31.6402 -22.0696 -11.7815 29.9509 31.6402 29.9509 -11.7258 GPRESSAVG: 42159500 5.00481 -22.3202 33.1892 -21.4966 -10.0239 30.0659 30.543 28.0594 -12.2195 TIMING: 42159500 CPU: 32202.8, 0.00924167/step Wall: 32202.8, 0.00924167/step, 20.1276 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42159500 1875.0855 10533.5113 6876.4683 91.9103 -81338.3841 500.5002 0.0000 0.0000 24579.5910 -36881.3175 312.3606 -61460.9085 -36700.6540 310.9322 -259.1412 -227.2897 350421.5758 -6.2245 -5.7462 WRITING COORDINATES TO DCD FILE AT STEP 42160000 WRITING COORDINATES TO RESTART FILE AT STEP 42160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42160000 -398.603 -220.838 -3.11245 -220.838 -12.5727 -53.4061 -3.11245 -53.4061 530.293 GPRESSURE: 42160000 -270.094 -112.128 -132.277 -355.053 -47.8514 77.6406 103.75 -70.2214 475.901 PRESSAVG: 42160000 -47.5379 -20.6827 5.37394 -20.6827 22.786 -2.43048 5.37394 -2.43048 16.0523 GPRESSAVG: 42160000 -48.2069 -19.0826 5.66177 -21.7597 23.4555 -1.48041 4.66727 -2.94022 15.4718 TIMING: 42160000 CPU: 32207.4, 0.00922829/step Wall: 32207.4, 0.00922829/step, 20.0972 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42160000 1919.1935 10373.0265 6855.0975 90.6575 -81596.1044 636.0453 0.0000 0.0000 24444.2848 -37277.7993 310.6412 -61722.0841 -37093.9004 310.3511 39.7056 52.6517 349890.1797 -2.8999 -3.0932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42160000 PRESSURE: 42160500 314.589 15.9794 -177.77 15.9794 89.4215 84.8297 -177.77 84.8297 -293.454 GPRESSURE: 42160500 435.158 62.8108 -240.669 152.384 36.1375 160.087 -106.655 187.56 -364.749 PRESSAVG: 42160500 35.202 -36.351 -15.048 -36.351 -19.5682 32.1514 -15.048 32.1514 8.84571 GPRESSAVG: 42160500 33.0557 -36.1491 -15.4449 -36.5833 -20.4852 34.0839 -15.2368 32.1064 8.65332 TIMING: 42160500 CPU: 32212.1, 0.00923523/step Wall: 32212.1, 0.00923523/step, 20.111 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42160500 1908.4510 10484.8189 6849.6289 108.0244 -81524.4982 662.5482 0.0000 0.0000 24327.8535 -37183.1733 309.1615 -61511.0268 -37006.8179 309.5718 36.8522 35.5155 349543.9220 8.1599 7.0746 LDB: ============= START OF LOAD BALANCING ============== 32218.2 LDB: ============== END OF LOAD BALANCING =============== 32218.2 LDB: =============== DONE WITH MIGRATION ================ 32218.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32218.6 LDB: Largest compute 1040 load 0.041193 is 12.6% of average load 0.327911 LDB: Average compute 0.011256 is 3.4% of average load 0.327911 LDB: TIME 32218.6 LOAD: AVG 0.327911 MAX 0.347505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32218.6 LOAD: AVG 0.327911 MAX 0.347505 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32218.6 LOAD: AVG 0.327911 MAX 0.345119 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32218.6 LDB: =============== DONE WITH MIGRATION ================ 32218.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42161000 -640.913 32.31 -132.231 32.31 -281.138 -430.235 -132.231 -430.235 -427.393 GPRESSURE: 42161000 -750.76 22.1894 16.2311 51.0232 -255.836 -350.668 -240.604 -427.836 -258.69 PRESSAVG: 42161000 -5.94535 -72.399 3.93156 -72.399 -33.2232 -10.932 3.93156 -10.932 22.7195 GPRESSAVG: 42161000 -3.84274 -73.3349 6.88365 -74.241 -34.2596 -12.3585 5.83409 -11.9445 23.0993 TIMING: 42161000 CPU: 32216.7, 0.00920964/step Wall: 32216.7, 0.00920964/step, 20.054 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42161000 1851.8086 10431.5816 6913.4770 89.1321 -81202.7302 355.1536 0.0000 0.0000 24426.3388 -37135.2386 310.4131 -61561.5773 -36953.1842 310.4125 -449.8146 -421.7620 350819.9308 -5.4830 -5.0010 PRESSURE: 42161500 386.163 9.43156 -303.99 9.43156 93.6751 -122.359 -303.99 -122.359 -367.983 GPRESSURE: 42161500 360.232 -111.272 -222.133 106.457 79.8837 -235.974 -289.727 -9.82465 -321.074 PRESSAVG: 42161500 -47.68 -10.6413 50.9854 -10.6413 38.961 41.2064 50.9854 41.2064 -5.26345 GPRESSAVG: 42161500 -47.8743 -9.2051 51.5333 -10.133 37.4541 41.5669 52.1322 42.0607 -5.95264 TIMING: 42161500 CPU: 32221.3, 0.00921245/step Wall: 32221.3, 0.00921245/step, 20.0588 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42161500 1904.9260 10543.0235 6834.2931 102.3373 -81511.6267 590.7786 0.0000 0.0000 24524.4474 -37011.8209 311.6599 -61536.2683 -36819.9230 310.4985 37.2849 39.6807 349322.7553 -4.6608 -5.4576 PRESSURE: 42162000 105.543 136.249 358.626 136.249 155.195 174.715 358.626 174.715 -474.93 GPRESSURE: 42162000 114.87 193.051 252.144 100.346 223.247 138.737 474.88 230.839 -453.22 PRESSAVG: 42162000 58.8125 28.421 -1.22312 28.421 54.5596 48.8192 -1.22312 48.8192 -8.24569 GPRESSAVG: 42162000 58.7936 28.8966 -0.494315 27.8859 55.1128 50.0998 0.337648 48.5794 -8.53797 TIMING: 42162000 CPU: 32225.9, 0.00928363/step Wall: 32225.9, 0.00928363/step, 20.2125 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42162000 1912.9561 10387.3949 6857.7238 82.5320 -81290.9053 571.8930 0.0000 0.0000 24385.0314 -37093.3740 309.8882 -61478.4053 -36923.8988 310.4540 -71.3972 -38.3677 348656.3136 35.0421 35.1228 PRESSURE: 42162500 -302.784 53.8477 145.405 53.8477 -780.434 53.254 145.405 53.254 -516.859 GPRESSURE: 42162500 -424.795 -42.2044 104.322 100.212 -573.597 140.096 189.634 -37.0916 -489.542 PRESSAVG: 42162500 99.9192 21.5445 71.2987 21.5445 -63.8718 -18.1402 71.2987 -18.1402 -23.0138 GPRESSAVG: 42162500 99.8917 23.0553 70.9385 23.2901 -61.7503 -19.5602 72.3241 -19.3846 -23.816 TIMING: 42162500 CPU: 32230.5, 0.00923794/step Wall: 32230.5, 0.00923794/step, 20.1118 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42162500 1913.4917 10612.8986 6816.2116 80.4696 -81380.3634 405.0831 0.0000 0.0000 24431.7192 -37120.4896 310.4815 -61552.2088 -36952.5531 310.4821 -533.3589 -495.9784 349470.8490 4.3446 4.7751 LDB: ============= START OF LOAD BALANCING ============== 32233 LDB: ============== END OF LOAD BALANCING =============== 32233 LDB: =============== DONE WITH MIGRATION ================ 32233 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32233.4 LDB: Largest compute 3084 load 0.044899 is 13.7% of average load 0.327964 LDB: Average compute 0.011257 is 3.4% of average load 0.327964 LDB: TIME 32233.4 LOAD: AVG 0.327964 MAX 0.351143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32233.4 LOAD: AVG 0.327964 MAX 0.351143 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32233.4 LOAD: AVG 0.327964 MAX 0.344509 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32233.4 LDB: =============== DONE WITH MIGRATION ================ 32233.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42163000 294.977 169.593 -8.09124 169.593 356.851 382.397 -8.09124 382.397 -454.894 GPRESSURE: 42163000 302.992 88.3751 91.084 222.093 259.377 165.184 -345.463 349.549 -297.706 PRESSAVG: 42163000 40.3726 51.9401 -64.7027 51.9401 -44.9921 10.7601 -64.7027 10.7601 12.2384 GPRESSAVG: 42163000 42.5674 50.4579 -64.8874 51.3186 -46.659 12.1644 -63.2806 11.5036 12.3563 TIMING: 42163000 CPU: 32235.2, 0.00926762/step Wall: 32235.2, 0.00926762/step, 20.1751 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42163000 1908.9491 10469.1195 6872.0026 83.6540 -81595.5628 678.1464 0.0000 0.0000 24396.3879 -37187.3034 310.0325 -61583.6913 -37009.6955 311.0784 65.6447 88.2210 349476.9677 2.5396 2.7549 PRESSURE: 42163500 29.9512 197.107 241.851 197.107 -269.386 100.663 241.851 100.663 50.5189 GPRESSURE: 42163500 63.2231 113.165 293.303 292.09 -309.828 180.866 119.449 260.218 136.45 PRESSAVG: 42163500 72.469 -57.6536 -2.89705 -57.6536 -73.6049 49.1875 -2.89705 49.1875 -14.6692 GPRESSAVG: 42163500 72.5251 -55.8933 -1.96173 -58.6623 -74.388 48.7945 -2.7353 50.6134 -14.7754 TIMING: 42163500 CPU: 32239.8, 0.00928942/step Wall: 32239.8, 0.00928942/step, 20.2213 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42163500 1960.6938 10421.2999 6893.1171 103.4483 -81177.3647 522.0212 0.0000 0.0000 24438.1711 -36838.6131 310.5635 -61276.7843 -36660.4276 311.0184 -62.9720 -36.7183 350599.1366 -5.2684 -5.5461 PRESSURE: 42164000 -658.102 -55.9824 -150.067 -55.9824 -248.837 352.822 -150.067 352.822 -1144.49 GPRESSURE: 42164000 -674.907 89.678 11.8577 35.7841 -174.307 448.033 -85.3105 517.27 -1104.5 PRESSAVG: 42164000 76.288 44.5508 53.4959 44.5508 -84.6125 22.104 53.4959 22.104 10.3147 GPRESSAVG: 42164000 75.402 44.6923 52.2507 45.364 -84.9014 22.675 53.1911 21.8577 8.39579 TIMING: 42164000 CPU: 32244.4, 0.00924733/step Wall: 32244.4, 0.00924733/step, 20.1284 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42164000 1926.7903 10526.0581 6820.7385 96.2701 -81473.5215 590.2636 0.0000 0.0000 24377.4382 -37135.9627 309.7917 -61513.4009 -36972.4826 309.9610 -683.8091 -651.2381 350504.5066 0.6634 -0.3679 LDB: ============= START OF LOAD BALANCING ============== 32247.8 LDB: ============== END OF LOAD BALANCING =============== 32247.8 LDB: =============== DONE WITH MIGRATION ================ 32247.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32248.2 LDB: Largest compute 3083 load 0.041701 is 12.7% of average load 0.327639 LDB: Average compute 0.011224 is 3.4% of average load 0.327639 LDB: TIME 32248.2 LOAD: AVG 0.327639 MAX 0.351722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32248.2 LOAD: AVG 0.327639 MAX 0.351722 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32248.2 LOAD: AVG 0.327639 MAX 0.344653 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32248.2 LDB: =============== DONE WITH MIGRATION ================ 32248.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42164500 158.783 -163.988 165.779 -163.988 -195.438 -352.457 165.779 -352.457 -499.387 GPRESSURE: 42164500 169.404 -236.555 173.641 -47.0751 -186.264 -350.358 115.763 -181.07 -398.007 PRESSAVG: 42164500 100.178 87.5386 -8.86978 87.5386 -55.2616 -42.5155 -8.86978 -42.5155 12.2838 GPRESSAVG: 42164500 100.851 87.635 -10.8448 88.5694 -57.0803 -44.445 -9.11512 -43.8577 11.2818 TIMING: 42164500 CPU: 32249.1, 0.00924172/step Wall: 32249.1, 0.00924172/step, 20.1149 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42164500 1926.7297 10382.4312 6886.2428 93.9841 -81353.8662 640.3993 0.0000 0.0000 24385.0164 -37039.0627 309.8880 -61424.0790 -36862.7389 309.8078 -178.6807 -138.2891 349449.4238 19.0666 18.3509 WRITING COORDINATES TO DCD FILE AT STEP 42165000 WRITING COORDINATES TO RESTART FILE AT STEP 42165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42165000 116.309 382.539 287.246 382.539 -393.7 -142.847 287.246 -142.847 -246.296 GPRESSURE: 42165000 -30.9479 323.93 59.6739 160.244 -363.371 -126.399 262.873 105.491 -59.9898 PRESSAVG: 42165000 -0.53699 1.56469 -5.99283 1.56469 -29.0492 -72.2765 -5.99283 -72.2765 -1.96573 GPRESSAVG: 42165000 -0.838231 0.5267 -5.37142 3.09019 -27.8956 -72.3833 -6.50188 -72.2995 -3.04882 TIMING: 42165000 CPU: 32253.7, 0.00923971/step Wall: 32253.7, 0.00923971/step, 20.1092 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42165000 1894.4623 10473.7653 6867.5989 86.1767 -81231.0932 587.3028 0.0000 0.0000 24436.4581 -36885.3291 310.5417 -61321.7872 -36703.9944 310.0110 -174.5626 -151.4361 349775.1891 -10.5173 -10.5942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42165000 PRESSURE: 42165500 -406.537 244.763 -4.70378 244.763 -191.403 -360.427 -4.70378 -360.427 -10.1001 GPRESSURE: 42165500 -400.266 128.587 98.4259 213.347 -100.819 -455.137 81.3349 -352.151 -140.945 PRESSAVG: 42165500 3.89986 0.508177 -42.8802 0.508177 4.43353 10.3662 -42.8802 10.3662 -6.98591 GPRESSAVG: 42165500 3.12815 -0.168647 -44.0081 2.49648 2.62227 8.91023 -42.7775 11.2652 -5.69688 TIMING: 42165500 CPU: 32258.3, 0.00924045/step Wall: 32258.3, 0.00924044/step, 20.1095 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42165500 1872.6108 10448.3659 6868.6108 94.2779 -81344.4399 621.3354 0.0000 0.0000 24337.4037 -37101.8354 309.2829 -61439.2391 -36918.2818 309.9879 -202.6801 -214.0100 350793.6981 0.4492 0.0178 LDB: ============= START OF LOAD BALANCING ============== 32262.6 LDB: ============== END OF LOAD BALANCING =============== 32262.6 LDB: =============== DONE WITH MIGRATION ================ 32262.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32263 LDB: Largest compute 454 load 0.044549 is 13.5% of average load 0.328987 LDB: Average compute 0.011279 is 3.4% of average load 0.328987 LDB: TIME 32263 LOAD: AVG 0.328987 MAX 0.350124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32263 LOAD: AVG 0.328987 MAX 0.350124 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32263 LOAD: AVG 0.328987 MAX 0.346307 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32263 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32263 PRESSURE: 42166000 89.5702 265.845 190.721 265.845 -38.5021 -242.046 190.721 -242.046 -220.651 GPRESSURE: 42166000 -2.72457 252.93 176.87 249.922 19.8574 -257.09 238.824 -136.416 -195.991 PRESSAVG: 42166000 67.6356 23.1238 5.31515 23.1238 -69.148 -7.09464 5.31515 -7.09464 17.7052 GPRESSAVG: 42166000 66.3715 22.6549 5.95989 24.7653 -69.6564 -7.77674 2.80196 -7.4963 17.8016 TIMING: 42166000 CPU: 32262.9, 0.00927346/step Wall: 32262.9, 0.00927346/step, 20.1801 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42166000 1944.3393 10424.7156 6886.0398 89.6804 -81495.7535 529.3108 0.0000 0.0000 24378.9155 -37242.7520 309.8104 -61621.6675 -37064.5555 309.1099 -56.5276 -59.6192 348643.1338 5.3976 4.8389 PRESSURE: 42166500 295.817 -157.374 -56.9903 -157.374 360.88 152.453 -56.9903 152.453 7.59831 GPRESSURE: 42166500 200.144 -232.673 15.6128 -68.2009 389.077 196.185 -75.8555 254.871 118.78 PRESSAVG: 42166500 10.0293 -36.4271 -17.7998 -36.4271 -30.3647 -36.2169 -17.7998 -36.2169 34.6543 GPRESSAVG: 42166500 9.54118 -37.1652 -17.6502 -37.2965 -28.1734 -37.9872 -18.0379 -33.7739 34.4264 TIMING: 42166500 CPU: 32267.6, 0.00923427/step Wall: 32267.6, 0.00923427/step, 20.0935 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42166500 1949.0572 10390.1542 6918.7984 82.7128 -81487.3252 573.3791 0.0000 0.0000 24378.4947 -37194.7287 309.8051 -61573.2234 -37025.6959 309.2741 221.4319 236.0005 349668.3870 4.7729 5.2647 PRESSURE: 42167000 83.1867 -115.904 -91.9513 -115.904 -206.428 -194.414 -91.9513 -194.414 156.814 GPRESSURE: 42167000 38.458 44.6787 -128.729 -237.352 -89.4604 -16.2212 -126.734 -65.1893 83.2492 PRESSAVG: 42167000 16.0484 -58.5663 13.8467 -58.5663 13.1921 -22.371 13.8467 -22.371 41.7841 GPRESSAVG: 42167000 15.315 -58.3079 16.4834 -59.8483 13.2286 -24.0547 12.4972 -21.5294 41.8847 TIMING: 42167000 CPU: 32272.2, 0.0092853/step Wall: 32272.2, 0.0092853/step, 20.2033 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42167000 1871.5894 10382.4061 6889.5461 87.2130 -81303.7186 545.7643 0.0000 0.0000 24264.2670 -37262.9328 308.3535 -61527.1998 -37084.4796 309.8365 11.1910 10.7489 350480.2562 23.6749 23.4761 LDB: ============= START OF LOAD BALANCING ============== 32277.4 LDB: ============== END OF LOAD BALANCING =============== 32277.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32277.4 LDB: ============= START OF LOAD BALANCING ============== 32277.8 LDB: Largest compute 1092 load 0.043160 is 13.2% of average load 0.327274 LDB: Average compute 0.011220 is 3.4% of average load 0.327274 LDB: TIME 32277.8 LOAD: AVG 0.327274 MAX 0.359658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32277.8 LOAD: AVG 0.327274 MAX 0.359658 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32277.8 LOAD: AVG 0.327274 MAX 0.343771 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32277.8 LDB: =============== DONE WITH MIGRATION ================ 32277.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42167500 -37.8144 -81.2713 -95.9078 -81.2713 49.3801 118.222 -95.9078 118.222 -250.297 GPRESSURE: 42167500 16.9997 29.7889 -109.434 -20.3859 -9.99545 99.6516 -108.212 161.197 -216.803 PRESSAVG: 42167500 15.7845 -26.368 -56.4922 -26.368 -10.6397 -31 -56.4922 -31 -4.85591 GPRESSAVG: 42167500 15.7021 -25.6148 -58.8317 -26.4856 -11.0845 -31.7946 -55.4842 -30.6754 -5.01332 TIMING: 42167500 CPU: 32276.8, 0.00925639/step Wall: 32276.8, 0.00925638/step, 20.1391 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42167500 1894.3601 10430.3980 6863.2543 77.9005 -81383.0436 631.3637 0.0000 0.0000 24380.5579 -37105.2093 309.8313 -61485.7671 -36931.0766 309.3191 -79.5772 -69.9329 351399.9765 0.0963 -0.1319 PRESSURE: 42168000 375.5 -53.9053 222.967 -53.9053 34.5138 38.7807 222.967 38.7807 605.161 GPRESSURE: 42168000 330.774 -85.964 51.9064 -84.3469 88.3917 -4.65451 213.398 -44.9246 684.054 PRESSAVG: 42168000 52.6056 18.5059 -33.0672 18.5059 -6.2199 -25.4068 -33.0672 -25.4068 18.6913 GPRESSAVG: 42168000 52.4011 17.408 -31.1412 18.0595 -6.97546 -23.9162 -35.7469 -25.0463 18.5681 TIMING: 42168000 CPU: 32281.4, 0.00919371/step Wall: 32281.4, 0.00919372/step, 20.0014 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42168000 1895.0410 10439.4391 6899.3015 89.3851 -81250.6316 582.7726 0.0000 0.0000 24463.8342 -36880.8581 310.8896 -61344.6924 -36703.6139 310.1575 338.3916 367.7399 349070.7136 21.6923 21.3312 PRESSURE: 42168500 -618.734 1.91026 527.371 1.91026 -256.41 -245.835 527.371 -245.835 -763.37 GPRESSURE: 42168500 -665.917 94.3434 493.098 -23.0988 -131.819 -89.3893 599.391 -437.685 -777.057 PRESSAVG: 42168500 26.1747 -31.6752 20.7919 -31.6752 -40.3005 -47.0457 20.7919 -47.0457 4.84107 GPRESSAVG: 42168500 24.6051 -31.8456 18.264 -30.6945 -39.6153 -44.8339 21.8912 -47.6502 5.73396 TIMING: 42168500 CPU: 32286, 0.00916818/step Wall: 32286, 0.00916818/step, 19.9446 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42168500 1938.9357 10382.3332 6884.4196 90.5469 -81175.5288 466.2798 0.0000 0.0000 24425.4406 -36987.5730 310.4017 -61413.0135 -36810.9956 309.8357 -546.1717 -524.9311 349624.6454 -3.0949 -3.0921 LDB: ============= START OF LOAD BALANCING ============== 32292.1 LDB: ============== END OF LOAD BALANCING =============== 32292.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32292.1 LDB: ============= START OF LOAD BALANCING ============== 32292.5 LDB: Largest compute 1338 load 0.041795 is 12.7% of average load 0.327962 LDB: Average compute 0.011234 is 3.4% of average load 0.327962 LDB: TIME 32292.5 LOAD: AVG 0.327962 MAX 0.346342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32292.5 LOAD: AVG 0.327962 MAX 0.346342 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32292.5 LOAD: AVG 0.327962 MAX 0.345544 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32292.5 LDB: =============== DONE WITH MIGRATION ================ 32292.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42169000 773.565 -137.842 164.035 -137.842 193.875 97.5936 164.035 97.5936 211.051 GPRESSURE: 42169000 733.006 -136.629 -54.6988 115.61 221.719 204.504 86.2468 -18.0316 214.887 PRESSAVG: 42169000 39.5645 -23.363 6.7634 -23.363 -20.0667 -20.0145 6.7634 -20.0145 -6.56234 GPRESSAVG: 42169000 39.6931 -24.5621 6.13601 -23.7999 -21.0348 -19.0656 8.34098 -19.9122 -6.10348 TIMING: 42169000 CPU: 32290.6, 0.00919954/step Wall: 32290.6, 0.00919954/step, 20.0116 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42169000 1905.3611 10428.8074 6902.7670 94.3637 -81301.6796 633.3481 0.0000 0.0000 24510.4585 -36826.5737 311.4821 -61337.0323 -36644.6968 310.9901 392.8302 389.8708 351141.2644 4.3118 4.1850 PRESSURE: 42169500 128.502 -23.469 -106.031 -23.469 540.846 38.3822 -106.031 38.3822 -152.279 GPRESSURE: 42169500 77.7729 58.0862 -163.079 -145.177 556.423 2.40692 -220.497 45.4211 -19.9774 PRESSAVG: 42169500 -11.4279 14.8386 -3.03284 14.8386 -25.9083 4.30498 -3.03284 4.30498 -14.9405 GPRESSAVG: 42169500 -12.5873 17.7087 -3.58374 12.9448 -27.4815 2.86948 -3.85982 5.56274 -15.4883 TIMING: 42169500 CPU: 32295.2, 0.00914857/step Wall: 32295.2, 0.00914857/step, 19.8994 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42169500 1949.3332 10499.6589 6837.0777 105.7430 -81238.6092 511.7055 0.0000 0.0000 24647.5038 -36687.5871 313.2237 -61335.0909 -36505.4947 311.4978 172.3561 204.7394 351338.7377 -17.4256 -18.5190 WRITING COORDINATES TO DCD FILE AT STEP 42170000 WRITING COORDINATES TO RESTART FILE AT STEP 42170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42170000 -43.3953 249.103 121.459 249.103 -57.6324 -134.457 121.459 -134.457 -448.959 GPRESSURE: 42170000 28.5079 227.207 176.473 178.377 -17.7439 140.844 67.7453 -161.435 -406.863 PRESSAVG: 42170000 38.0119 -39.4283 -27.2477 -39.4283 -14.9407 -20.5473 -27.2477 -20.5473 15.9404 GPRESSAVG: 42170000 37.6855 -41.3493 -27.7087 -39.5957 -14.8875 -19.9723 -25.3402 -21.4209 16.0575 TIMING: 42170000 CPU: 32299.8, 0.00924488/step Wall: 32299.8, 0.00924488/step, 20.1076 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42170000 1887.6839 10376.9509 6922.8644 92.3744 -81182.6178 265.3319 0.0000 0.0000 24357.0642 -37280.3482 309.5327 -61637.4124 -37104.0500 310.7669 -183.3289 -132.0329 350046.6765 13.0039 12.9518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42170000 PRESSURE: 42170500 30.1141 -446.464 -28.7321 -446.464 -27.7703 -298.137 -28.7321 -298.137 322.585 GPRESSURE: 42170500 176.233 -311.327 96.7397 -407.16 74.7759 -359.259 -181.326 -186.26 181.071 PRESSAVG: 42170500 6.04451 14.2783 -65.1824 14.2783 -102.474 -13.7857 -65.1824 -13.7857 -10.397 GPRESSAVG: 42170500 5.31305 16.0564 -65.8641 14.7426 -102.305 -13.5249 -67.6136 -13.5101 -10.722 TIMING: 42170500 CPU: 32304.4, 0.00921523/step Wall: 32304.4, 0.00921523/step, 20.0418 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42170500 1955.3567 10494.0202 6881.3544 74.9387 -81158.2497 413.0798 0.0000 0.0000 24398.1639 -36941.3360 310.0550 -61339.4999 -36770.8010 309.9194 108.3097 144.0267 351299.8077 -35.6088 -35.9046 LDB: ============= START OF LOAD BALANCING ============== 32306.9 LDB: ============== END OF LOAD BALANCING =============== 32306.9 LDB: =============== DONE WITH MIGRATION ================ 32306.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32307.2 LDB: Largest compute 1040 load 0.040749 is 12.4% of average load 0.327337 LDB: Average compute 0.011220 is 3.4% of average load 0.327337 LDB: TIME 32307.2 LOAD: AVG 0.327337 MAX 0.355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32307.2 LOAD: AVG 0.327337 MAX 0.355 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32307.2 LOAD: AVG 0.327337 MAX 0.344893 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32307.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32307.3 PRESSURE: 42171000 66.5572 -95.9219 155.118 -95.9219 -322.85 -249.795 155.118 -249.795 478.159 GPRESSURE: 42171000 184.409 -44.9945 133.633 -242.213 -211.496 -145.9 395.595 -70.4134 365.01 PRESSAVG: 42171000 131.39 -68.8622 16.8705 -68.8622 -100.449 -52.1229 16.8705 -52.1229 15.2145 GPRESSAVG: 42171000 130.279 -68.1069 17.163 -68.8307 -97.7427 -51.5289 18.7317 -52.2947 16.4793 TIMING: 42171000 CPU: 32309.1, 0.00929129/step Wall: 32309.1, 0.00929129/step, 20.206 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42171000 1898.0678 10358.3960 6898.3977 90.1844 -81255.8350 687.4964 0.0000 0.0000 24546.9853 -36776.3074 311.9463 -61323.2927 -36591.3001 311.4950 73.9551 112.6410 352282.7239 15.3852 16.3385 PRESSURE: 42171500 380.006 164.902 -190.548 164.902 52.4601 73.928 -190.548 73.928 297.477 GPRESSURE: 42171500 310.954 52.2596 -68.7003 167.911 155.516 118.902 -170.571 150.88 380.31 PRESSAVG: 42171500 77.5162 -34.7644 -17.0713 -34.7644 -118.734 45.097 -17.0713 45.097 -10.8182 GPRESSAVG: 42171500 75.8205 -35.3127 -17.7416 -35.7104 -118.019 45.8442 -19.7508 44.6634 -10.7222 TIMING: 42171500 CPU: 32313.7, 0.0092146/step Wall: 32313.7, 0.0092146/step, 20.0379 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42171500 1860.0127 10545.0327 6907.8484 83.8356 -81312.5770 697.4098 0.0000 0.0000 24566.7069 -36651.7309 312.1969 -61218.4377 -36476.8075 312.0944 243.3146 282.2599 350754.2112 -17.3455 -17.6404 PRESSURE: 42172000 -178.987 215.923 123.755 215.923 -708.721 461.384 123.755 461.384 -122.344 GPRESSURE: 42172000 -247.944 -77.4353 13.5446 217.989 -614.024 452.003 97.8657 369.506 -89.0147 PRESSAVG: 42172000 66.1419 12.9999 9.97165 12.9999 -74.8684 -32.3131 9.97165 -32.3131 -8.52585 GPRESSAVG: 42172000 66.235 11.5916 10.4962 13.7796 -74.4656 -33.0588 8.40749 -33.6216 -9.47685 TIMING: 42172000 CPU: 32318.3, 0.00920274/step Wall: 32318.3, 0.00920274/step, 20.0109 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42172000 1897.7551 10396.7354 6897.6617 97.1449 -81231.9322 515.0010 0.0000 0.0000 24136.8391 -37290.7950 306.7341 -61427.6340 -37109.2770 311.0452 -336.6839 -316.9940 351830.2728 -5.7508 -5.9025 LDB: ============= START OF LOAD BALANCING ============== 32321.6 LDB: ============== END OF LOAD BALANCING =============== 32321.6 LDB: =============== DONE WITH MIGRATION ================ 32321.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32322 LDB: Largest compute 3083 load 0.045050 is 13.7% of average load 0.328159 LDB: Average compute 0.011263 is 3.4% of average load 0.328159 LDB: TIME 32322 LOAD: AVG 0.328159 MAX 0.347789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32322 LOAD: AVG 0.328159 MAX 0.347789 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32322 LOAD: AVG 0.328159 MAX 0.345363 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32322 LDB: =============== DONE WITH MIGRATION ================ 32322 Info: useSync: 1 useProxySync: 0 PRESSURE: 42172500 -122.282 -90.6919 176.799 -90.6919 381.961 -273.073 176.799 -273.073 -29.5464 GPRESSURE: 42172500 -43.518 -73.2376 176.956 66.5726 276.732 -300.955 179.135 -282.265 71.1881 PRESSAVG: 42172500 19.2739 59.2439 48.911 59.2439 -5.83731 14.7865 48.911 14.7865 11.4212 GPRESSAVG: 42172500 20.6079 59.6539 50.7 56.7648 -6.78498 13.6153 48.9445 14.9022 11.5054 TIMING: 42172500 CPU: 32322.9, 0.00926194/step Wall: 32322.9, 0.00926194/step, 20.1383 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42172500 1895.5839 10442.9301 6947.6289 90.4212 -81649.3337 758.6801 0.0000 0.0000 24382.9861 -37131.1033 309.8622 -61514.0894 -36945.1888 309.0392 76.7110 101.4673 350237.3028 8.2859 8.4428 PRESSURE: 42173000 390.114 229.555 102.209 229.555 143.711 97.8457 102.209 97.8457 295.902 GPRESSURE: 42173000 352.263 344.985 241.336 171.714 232.218 -2.35524 20.6635 45.0025 290.14 PRESSAVG: 42173000 67.7095 25.9212 5.59549 25.9212 -60.4922 -13.2065 5.59549 -13.2065 -19.5396 GPRESSAVG: 42173000 68.6067 26.7288 6.33405 26.9416 -60.3518 -12.7132 5.34306 -13.2269 -20.1364 TIMING: 42173000 CPU: 32327.5, 0.00922637/step Wall: 32327.5, 0.00922637/step, 20.0597 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42173000 1848.5735 10439.6200 6849.0460 91.7208 -81867.1783 1027.8386 0.0000 0.0000 24306.3962 -37303.9831 308.8888 -61610.3793 -37126.7756 309.5161 276.5754 291.5404 350868.5598 -4.1074 -3.9605 PRESSURE: 42173500 157.211 11.8781 216.635 11.8781 116.575 -193.686 216.635 -193.686 -23.7022 GPRESSURE: 42173500 65.9204 -96.1916 238.92 50.411 251.576 -228.954 142.588 -89.9835 6.33929 PRESSAVG: 42173500 96.6618 25.5901 -24.4059 25.5901 -77.0251 -11.4868 -24.4059 -11.4868 11.8127 GPRESSAVG: 42173500 96.2223 23.101 -26.4986 24.9479 -78.9148 -12.0963 -23.2129 -11.1888 10.5108 TIMING: 42173500 CPU: 32332.1, 0.00921644/step Wall: 32332.1, 0.00921644/step, 20.0368 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42173500 1877.5596 10489.1726 6857.3923 79.0298 -81515.7618 623.4683 0.0000 0.0000 24317.0266 -37272.1125 309.0239 -61589.1392 -37099.6811 308.5795 83.3612 107.9452 350841.2627 10.4831 9.2728 LDB: ============= START OF LOAD BALANCING ============== 32336.4 LDB: ============== END OF LOAD BALANCING =============== 32336.4 LDB: =============== DONE WITH MIGRATION ================ 32336.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32336.8 LDB: Largest compute 1536 load 0.042629 is 13.0% of average load 0.328201 LDB: Average compute 0.011259 is 3.4% of average load 0.328201 LDB: TIME 32336.8 LOAD: AVG 0.328201 MAX 0.35512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32336.8 LOAD: AVG 0.328201 MAX 0.35512 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32336.8 LOAD: AVG 0.328201 MAX 0.345887 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32336.8 LDB: =============== DONE WITH MIGRATION ================ 32336.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42174000 155.192 -186.753 -269.047 -186.753 5.0805 -68.464 -269.047 -68.464 -440.844 GPRESSURE: 42174000 92.987 -307.005 -307.325 1.52025 117.039 12.8064 -241.941 -165.181 -470.403 PRESSAVG: 42174000 -1.44984 25.4528 32.4983 25.4528 -54.915 8.15973 32.4983 8.15973 23.7253 GPRESSAVG: 42174000 -1.59653 24.8392 34.1074 26.2484 -54.5921 6.84071 31.4395 7.98472 21.7993 TIMING: 42174000 CPU: 32336.7, 0.00923698/step Wall: 32336.7, 0.00923698/step, 20.0802 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42174000 1869.1796 10500.6220 6875.8605 93.6603 -81567.7935 847.9335 0.0000 0.0000 24303.0947 -37077.4429 308.8469 -61380.5376 -36897.6406 308.5596 -93.5238 -86.7923 352363.8840 -10.8799 -11.4631 PRESSURE: 42174500 549.491 -112.156 113.849 -112.156 333.742 -186.413 113.849 -186.413 -41.2736 GPRESSURE: 42174500 737.713 -146.649 152.049 -386.199 200.983 32.9663 15.2322 -302.501 -86.3377 PRESSAVG: 42174500 67.0543 14.5284 -7.01378 14.5284 -49.9757 -61.129 -7.01378 -61.129 1.49138 GPRESSAVG: 42174500 67.8736 13.4723 -5.91259 12.3785 -48.3635 -58.2903 -8.49241 -61.2652 2.70466 TIMING: 42174500 CPU: 32341.3, 0.00919966/step Wall: 32341.3, 0.00919966/step, 19.9978 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42174500 1927.3181 10398.1421 6895.9435 92.4661 -81602.5090 775.4625 0.0000 0.0000 24489.7303 -37023.4464 311.2187 -61513.1767 -36849.4553 309.8626 280.6530 284.1194 350951.7531 6.1900 7.4049 WRITING COORDINATES TO DCD FILE AT STEP 42175000 WRITING COORDINATES TO RESTART FILE AT STEP 42175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42175000 410.934 -75.6323 107.406 -75.6323 58.8184 -92.3272 107.406 -92.3272 -270.127 GPRESSURE: 42175000 335.886 -77.4378 231.939 -203.165 106.68 -60.0736 99.7639 -231.715 -222.729 PRESSAVG: 42175000 61.8736 -3.31633 -45.578 -3.31633 -89.8634 -33.5918 -45.578 -33.5918 6.43161 GPRESSAVG: 42175000 61.17 -4.18601 -43.9536 -3.74733 -88.9975 -34.4813 -44.8643 -34.4234 6.41503 TIMING: 42175000 CPU: 32346, 0.00929653/step Wall: 32346, 0.00929653/step, 20.207 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42175000 1839.0731 10352.4991 6904.9066 87.5231 -81168.0817 506.0582 0.0000 0.0000 24187.4778 -37290.5439 307.3776 -61478.0216 -37105.0176 310.2209 66.5419 73.2792 351800.7098 -7.1861 -7.1375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42175000 LDB: ============= START OF LOAD BALANCING ============== 32351.2 LDB: ============== END OF LOAD BALANCING =============== 32351.2 LDB: =============== DONE WITH MIGRATION ================ 32351.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32351.6 LDB: Largest compute 3084 load 0.040726 is 12.5% of average load 0.326350 LDB: Average compute 0.011198 is 3.4% of average load 0.326350 LDB: TIME 32351.6 LOAD: AVG 0.32635 MAX 0.351339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32351.6 LOAD: AVG 0.32635 MAX 0.351339 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32351.6 LOAD: AVG 0.32635 MAX 0.343733 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32351.6 LDB: =============== DONE WITH MIGRATION ================ 32351.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42175500 267.628 295.131 35.3067 295.131 -56.6918 -28.8592 35.3067 -28.8592 376.217 GPRESSURE: 42175500 412.764 206.38 -55.524 259.795 -50.3813 9.00094 26.2888 8.34618 305.397 PRESSAVG: 42175500 100.787 38.9646 12.3063 38.9646 -113.48 -39.6411 12.3063 -39.6411 9.64276 GPRESSAVG: 42175500 101.634 37.6004 10.5103 39.3322 -114.469 -39.9526 10.8267 -37.5719 8.47737 TIMING: 42175500 CPU: 32350.6, 0.00930877/step Wall: 32350.6, 0.00930877/step, 20.2324 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42175500 1894.7029 10462.8987 6937.3419 91.3480 -81167.3444 308.1683 0.0000 0.0000 24394.6997 -37078.1849 310.0110 -61472.8846 -36904.1905 309.1849 195.7178 222.5933 351023.5798 -1.0167 -1.4525 PRESSURE: 42176000 -312.964 -334.554 383.161 -334.554 -739.605 165.726 383.161 165.726 -59.2543 GPRESSURE: 42176000 -71.0018 -361.225 370.91 -356.092 -786.697 88.4103 136.524 62.5607 -202.199 PRESSAVG: 42176000 128.996 40.6013 10.2204 40.6013 -71.1104 -15.0024 10.2204 -15.0024 -11.9619 GPRESSAVG: 42176000 129.339 41.2109 9.83212 39.8188 -70.4838 -16.0974 9.31985 -15.8591 -11.5952 TIMING: 42176000 CPU: 32355.3, 0.00923219/step Wall: 32355.3, 0.00923219/step, 20.0646 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42176000 1862.2588 10530.1903 6931.0237 93.7881 -81246.0885 454.5996 0.0000 0.0000 24296.3601 -37077.8679 308.7613 -61374.2280 -36902.0298 310.3328 -370.6078 -353.2992 350747.1981 15.3080 15.7535 PRESSURE: 42176500 -250.401 175.875 277.285 175.875 -227.023 -364.368 277.285 -364.368 77.5986 GPRESSURE: 42176500 -176.076 192.661 257.308 205.776 -252.605 -484.438 188.825 -500.075 67.3369 PRESSAVG: 42176500 61.4983 48.8426 56.3065 48.8426 -100.522 -76.3754 56.3065 -76.3754 -22.8985 GPRESSAVG: 42176500 59.7103 49.6785 55.5224 48.5783 -100.505 -75.3126 55.1194 -77.7209 -22.7313 TIMING: 42176500 CPU: 32359.9, 0.00921802/step Wall: 32359.9, 0.00921801/step, 20.0325 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42176500 1936.4776 10501.2349 6907.2153 100.2314 -81541.5779 574.5684 0.0000 0.0000 24443.0957 -37078.7547 310.6260 -61521.8504 -36910.4267 309.9359 -133.2750 -120.4478 351279.6397 -20.6407 -21.1755 LDB: ============= START OF LOAD BALANCING ============== 32366 LDB: ============== END OF LOAD BALANCING =============== 32366 LDB: =============== DONE WITH MIGRATION ================ 32366 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32366.4 LDB: Largest compute 454 load 0.042000 is 12.8% of average load 0.327408 LDB: Average compute 0.011242 is 3.4% of average load 0.327408 LDB: TIME 32366.4 LOAD: AVG 0.327408 MAX 0.3522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32366.4 LOAD: AVG 0.327408 MAX 0.3522 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32366.4 LOAD: AVG 0.327408 MAX 0.34444 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32366.4 LDB: =============== DONE WITH MIGRATION ================ 32366.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42177000 203.745 189.754 387.546 189.754 198.834 -244.352 387.546 -244.352 689.123 GPRESSURE: 42177000 252.041 130.652 186.974 65.0632 322.187 -48.3751 321.102 -487.284 549.518 PRESSAVG: 42177000 50.5425 4.05315 -30.104 4.05315 -47.3645 46.9389 -30.104 46.9389 -31.6569 GPRESSAVG: 42177000 49.322 4.12692 -32.183 1.66222 -49.6497 48.3827 -29.9786 47.1691 -32.116 TIMING: 42177000 CPU: 32364.5, 0.0093211/step Wall: 32364.5, 0.0093211/step, 20.2553 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42177000 1938.1881 10337.4280 6964.4871 92.4976 -81607.1889 813.2923 0.0000 0.0000 24598.0853 -36863.2106 312.5957 -61461.2958 -36681.6304 310.2649 363.9010 374.5819 350449.2419 -9.4929 -10.8146 PRESSURE: 42177500 178.494 -127.294 43.0374 -127.294 -65.4658 409.925 43.0374 409.925 -164.758 GPRESSURE: 42177500 210.805 -33.2303 -40.0072 -45.8584 -40.5046 309.037 -192.306 534.594 -169.672 PRESSAVG: 42177500 32.9909 69.2773 15.2867 69.2773 -26.7199 -15.5313 15.2867 -15.5313 -5.16203 GPRESSAVG: 42177500 35.0317 68.9211 14.2544 69.7937 -27.3717 -14.928 12.0889 -16.2406 -2.41375 TIMING: 42177500 CPU: 32369.1, 0.00919979/step Wall: 32369.1, 0.00919979/step, 19.9904 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42177500 1942.8580 10385.2379 6825.5709 82.4481 -81552.1287 782.5561 0.0000 0.0000 24461.9622 -37071.4957 310.8658 -61533.4579 -36891.2593 310.9219 -17.2434 0.2095 350882.0833 0.3696 1.7487 PRESSURE: 42178000 290.985 -325.47 -331.216 -325.47 -496.902 127.669 -331.216 127.669 344.219 GPRESSURE: 42178000 226.377 -132.397 -309.012 -278.237 -407.045 89.8665 -250.359 -4.80309 370.217 PRESSAVG: 42178000 74.7313 14.6189 -39.2962 14.6189 -25.7306 40.5018 -39.2962 40.5018 18.7615 GPRESSAVG: 42178000 73.1601 14.9718 -37.4144 14.4302 -25.3918 40.2168 -37.9384 39.4261 19.4436 TIMING: 42178000 CPU: 32373.8, 0.00927396/step Wall: 32373.8, 0.00927396/step, 20.1503 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42178000 1926.9127 10522.4903 6905.0702 93.2762 -81362.9260 558.3811 0.0000 0.0000 24415.1773 -36941.6183 310.2713 -61356.7956 -36758.3527 310.6014 46.1007 63.1832 350326.4081 22.5874 22.4040 PRESSURE: 42178500 -85.861 187.985 -84.3123 187.985 -330.044 65.5506 -84.3123 65.5506 530.411 GPRESSURE: 42178500 -124.581 170.531 -120.654 225.557 -222.132 167.463 -153.621 210.379 460.955 PRESSAVG: 42178500 8.41791 39.5005 -45.3096 39.5005 36.6198 57.5015 -45.3096 57.5015 38.4901 GPRESSAVG: 42178500 8.88571 37.8182 -45.921 41.0384 38.0299 58.232 -43.2148 59.6219 38.0674 TIMING: 42178500 CPU: 32378.4, 0.00930028/step Wall: 32378.4, 0.00930028/step, 20.2061 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42178500 1912.7497 10539.1003 6900.3873 83.2635 -81524.6085 645.3540 0.0000 0.0000 24337.2793 -37106.4744 309.2813 -61443.7537 -36937.9543 310.8680 38.1686 38.0809 349631.5114 27.8426 28.3277 LDB: ============= START OF LOAD BALANCING ============== 32380.9 LDB: ============== END OF LOAD BALANCING =============== 32380.9 LDB: =============== DONE WITH MIGRATION ================ 32380.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32381.2 LDB: Largest compute 3083 load 0.041602 is 12.7% of average load 0.327491 LDB: Average compute 0.011246 is 3.4% of average load 0.327491 LDB: TIME 32381.2 LOAD: AVG 0.327491 MAX 0.353254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32381.2 LOAD: AVG 0.327491 MAX 0.353254 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32381.2 LOAD: AVG 0.327491 MAX 0.345256 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32381.3 LDB: =============== DONE WITH MIGRATION ================ 32381.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42179000 -461.722 -687.773 252.537 -687.773 -114.166 -153.689 252.537 -153.689 -511.637 GPRESSURE: 42179000 -386.089 -469.718 324.648 -398.235 -163.196 -224.115 174.944 -193.895 -519.109 PRESSAVG: 42179000 45.1168 15.4785 -15.5928 15.4785 -58.4127 -18.3176 -15.5928 -18.3176 -11.3559 GPRESSAVG: 42179000 45.9367 16.4838 -17.1498 15.1794 -59.2654 -19.8526 -16.7013 -17.4886 -11.0514 TIMING: 42179000 CPU: 32383.1, 0.00932877/step Wall: 32383.1, 0.00932877/step, 20.2667 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42179000 1944.9933 10411.4224 6881.6934 86.4971 -81359.4216 535.1088 0.0000 0.0000 24308.9109 -37190.7958 308.9208 -61499.7067 -37010.8084 310.7377 -362.5083 -356.1313 350356.5415 -8.2173 -8.1267 PRESSURE: 42179500 95.9846 -13.6979 318.275 -13.6979 -92.5894 82.4856 318.275 82.4856 129.038 GPRESSURE: 42179500 111.72 30.3822 182.594 -101.189 -19.0804 80.1078 301.375 115.683 15.9818 PRESSAVG: 42179500 -3.01843 28.6613 5.68918 28.6613 -37.2997 -9.16124 5.68918 -9.16124 -16.2682 GPRESSAVG: 42179500 -3.16117 27.0787 5.45219 29.3172 -37.7257 -9.77975 6.49453 -7.05309 -16.0831 TIMING: 42179500 CPU: 32387.7, 0.00926912/step Wall: 32387.7, 0.00926912/step, 20.1359 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42179500 1889.0526 10439.2372 6911.8302 87.2875 -81499.0674 754.7126 0.0000 0.0000 24602.8160 -36814.1313 312.6558 -61416.9473 -36632.1545 310.8902 44.1442 36.2072 349925.2358 -18.8621 -18.9900 WRITING COORDINATES TO DCD FILE AT STEP 42180000 WRITING COORDINATES TO RESTART FILE AT STEP 42180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42180000 -102.917 174.951 -23.0977 174.951 240.181 249.935 -23.0977 249.935 -26.7231 GPRESSURE: 42180000 -93.2316 86.5198 -86.2925 85.8114 116.167 184.031 -112.226 272.359 89.0549 PRESSAVG: 42180000 32.4727 4.3261 0.955881 4.3261 30.4811 84.435 0.955881 84.435 22.9422 GPRESSAVG: 42180000 31.3039 4.00379 0.47296 6.19167 29.1026 85.4535 -0.849963 81.3633 23.7845 TIMING: 42180000 CPU: 32392.4, 0.00934842/step Wall: 32392.4, 0.00934842/step, 20.3068 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42180000 1884.5975 10395.0478 6940.6594 89.3472 -81258.1089 534.1912 0.0000 0.0000 24345.3184 -37068.9474 309.3835 -61414.2658 -36887.0211 311.4187 36.8469 37.3302 350441.1474 28.6320 28.0637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42180000 LDB: ============= START OF LOAD BALANCING ============== 32395.8 LDB: ============== END OF LOAD BALANCING =============== 32395.8 LDB: =============== DONE WITH MIGRATION ================ 32395.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32396.1 LDB: Largest compute 1140 load 0.042056 is 12.8% of average load 0.327859 LDB: Average compute 0.011243 is 3.4% of average load 0.327859 LDB: TIME 32396.1 LOAD: AVG 0.327859 MAX 0.351811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32396.1 LOAD: AVG 0.327859 MAX 0.351811 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32396.1 LOAD: AVG 0.327859 MAX 0.345194 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32396.2 LDB: =============== DONE WITH MIGRATION ================ 32396.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42180500 252.174 236.399 -62.1328 236.399 -396.703 8.45963 -62.1328 8.45963 264.219 GPRESSURE: 42180500 218.941 215.38 -29.6159 155.32 -330.11 -98.111 -4.96108 216.501 250.43 PRESSAVG: 42180500 -35.4041 -25.5383 45.2411 -25.5383 -7.58426 -4.7257 45.2411 -4.7257 -12.9901 GPRESSAVG: 42180500 -34.0897 -24.9444 47.1474 -27.5374 -7.91561 -3.6985 45.9817 -5.23732 -13.0432 TIMING: 42180500 CPU: 32397, 0.00926694/step Wall: 32397, 0.00926694/step, 20.1286 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42180500 1886.1481 10277.3948 6912.3324 82.7948 -81280.3213 622.4717 0.0000 0.0000 24354.3068 -37144.8728 309.4977 -61499.1796 -36962.1229 310.3609 39.8965 46.4204 351373.5677 -18.6595 -18.3495 PRESSURE: 42181000 229.543 259.804 -29.5274 259.804 -136.132 -489.479 -29.5274 -489.479 342.691 GPRESSURE: 42181000 151.512 147.035 -87.8978 270.715 -141.915 -496.351 113.964 -436.606 442.918 PRESSAVG: 42181000 -5.16255 13.184 -19.7995 13.184 13.0222 42.536 -19.7995 42.536 1.90871 GPRESSAVG: 42181000 -4.3977 12.4552 -21.7935 11.8638 13.5118 40.606 -19.3438 44.4592 1.75004 TIMING: 42181000 CPU: 32401.6, 0.00925143/step Wall: 32401.6, 0.00925143/step, 20.0936 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42181000 1839.6991 10455.4748 6904.4097 92.5700 -81279.6942 706.8317 0.0000 0.0000 24473.7284 -36806.9804 311.0153 -61280.7088 -36626.6446 310.4455 145.3672 150.8386 350452.1828 3.2561 3.6214 PRESSURE: 42181500 16.9725 43.596 12.1279 43.596 -407.413 98.293 12.1279 98.293 -271.133 GPRESSURE: 42181500 -132.692 150.203 -47.4033 -25.4206 -272.719 213.336 76.4822 -31.6422 -269.469 PRESSAVG: 42181500 79.7231 -19.1027 -37.0193 -19.1027 -43.3261 -4.40789 -37.0193 -4.40789 -1.17349 GPRESSAVG: 42181500 77.7388 -19.3052 -40.6534 -18.6414 -42.6876 -3.94561 -36.6717 -4.78625 -1.43592 TIMING: 42181500 CPU: 32406.3, 0.00934907/step Wall: 32406.3, 0.00934907/step, 20.3044 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42181500 1913.0573 10502.4966 6884.2937 91.5915 -81259.0577 535.7819 0.0000 0.0000 24598.5126 -36733.3241 312.6011 -61331.8367 -36551.5727 311.8493 -220.5245 -224.9598 351002.2377 11.7412 11.2051 LDB: ============= START OF LOAD BALANCING ============== 32410.6 LDB: ============== END OF LOAD BALANCING =============== 32410.6 LDB: =============== DONE WITH MIGRATION ================ 32410.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32411 LDB: Largest compute 454 load 0.040336 is 12.4% of average load 0.326421 LDB: Average compute 0.011211 is 3.4% of average load 0.326421 LDB: TIME 32411 LOAD: AVG 0.326421 MAX 0.350321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32411 LOAD: AVG 0.326421 MAX 0.350321 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32411 LOAD: AVG 0.326421 MAX 0.344127 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32411 LDB: =============== DONE WITH MIGRATION ================ 32411 Info: useSync: 1 useProxySync: 0 PRESSURE: 42182000 -169.591 103.772 -53.735 103.772 95.5367 -513.285 -53.735 -513.285 201.428 GPRESSURE: 42182000 -117.834 70.6364 -18.1743 194.711 -5.73624 -255.479 -20.388 -533.74 249.786 PRESSAVG: 42182000 59.3355 -21.4153 -60.4498 -21.4153 -40.856 -3.00905 -60.4498 -3.00905 8.72377 GPRESSAVG: 42182000 58.5499 -22.5383 -60.5776 -20.7859 -42.4939 -3.40432 -59.0756 -5.26234 8.5063 TIMING: 42182000 CPU: 32410.9, 0.00926177/step Wall: 32410.9, 0.00926177/step, 20.1135 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42182000 1890.4903 10565.2947 6947.5633 91.9585 -81054.2221 625.6967 0.0000 0.0000 24441.9707 -36491.2479 310.6117 -60933.2186 -36312.7377 312.3696 42.4578 42.0720 352220.7801 9.0677 8.1875 PRESSURE: 42182500 357.159 208.786 167.279 208.786 458.144 133.836 167.279 133.836 -322.731 GPRESSURE: 42182500 311.322 36.8546 392.513 117.669 552.172 118.4 -51.5339 134.13 -292.975 PRESSAVG: 42182500 25.9465 24.2629 -43.1619 24.2629 -1.4037 26.9826 -43.1619 26.9826 39.7015 GPRESSAVG: 42182500 25.148 24.6347 -43.6445 23.0064 -2.28008 26.799 -43.9282 25.8863 38.7223 TIMING: 42182500 CPU: 32415.6, 0.00921832/step Wall: 32415.6, 0.00921832/step, 20.0178 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42182500 1885.5390 10584.8688 6887.6115 99.5047 -81842.2764 1024.7135 0.0000 0.0000 24553.8261 -36806.2128 312.0332 -61360.0388 -36635.2307 312.2030 164.1907 190.1732 349478.1068 21.4148 20.5301 PRESSURE: 42183000 -24.655 128.176 -85.3511 128.176 -383.518 -552.169 -85.3511 -552.169 -593.456 GPRESSURE: 42183000 0.297711 88.8376 -190.416 149.538 -407.807 -442.898 -154.439 -491.778 -600.085 PRESSAVG: 42183000 24.5852 -2.89073 -3.56738 -2.89073 -11.4548 5.66138 -3.56738 5.66138 2.93716 GPRESSAVG: 42183000 25.0754 -3.67841 -5.52916 -0.464544 -12.8098 6.88206 -4.69516 4.81145 2.5933 TIMING: 42183000 CPU: 32420.2, 0.00924311/step Wall: 32420.2, 0.00924311/step, 20.0704 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42183000 1902.8059 10495.9034 6898.6408 95.2244 -81006.6365 494.1014 0.0000 0.0000 24532.4142 -36587.5464 311.7611 -61119.9606 -36412.1247 311.5564 -333.8763 -335.8648 350975.6199 5.3559 4.9530 LDB: ============= START OF LOAD BALANCING ============== 32425.4 LDB: ============== END OF LOAD BALANCING =============== 32425.4 LDB: =============== DONE WITH MIGRATION ================ 32425.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32425.8 LDB: Largest compute 1140 load 0.040884 is 12.5% of average load 0.326906 LDB: Average compute 0.011230 is 3.4% of average load 0.326906 LDB: TIME 32425.8 LOAD: AVG 0.326906 MAX 0.356283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32425.8 LOAD: AVG 0.326906 MAX 0.356283 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32425.8 LOAD: AVG 0.326906 MAX 0.344504 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32425.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32425.8 PRESSURE: 42183500 271.928 -316.836 -315.63 -316.836 188.328 -329.605 -315.63 -329.605 -283.01 GPRESSURE: 42183500 280.521 -319.458 -106.397 -144.384 131.787 -260.365 -111.963 -182.735 -209.642 PRESSAVG: 42183500 58.0616 -51.5261 -32.2071 -51.5261 -98.8521 -25.4174 -32.2071 -25.4174 -4.21088 GPRESSAVG: 42183500 58.4293 -50.8342 -31.3878 -51.4269 -98.6002 -27.7692 -31.3443 -25.0623 -3.58434 TIMING: 42183500 CPU: 32424.8, 0.00932953/step Wall: 32424.8, 0.00932953/step, 20.2567 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42183500 1944.1973 10412.0483 6953.1270 94.4020 -80999.2997 407.9545 0.0000 0.0000 24394.6569 -36792.9137 310.0105 -61187.5706 -36604.2002 311.9392 59.0820 67.5552 351947.8262 -15.0005 -14.5851 PRESSURE: 42184000 462.259 49.3243 116.586 49.3243 184.79 126.256 116.586 126.256 471.778 GPRESSURE: 42184000 461.627 128.268 104.319 -30.5353 301.98 92.9741 100.209 104.939 389.912 PRESSAVG: 42184000 40.9753 -3.5991 -63.5493 -3.5991 -35.8512 35.8681 -63.5493 35.8681 -12.4785 GPRESSAVG: 42184000 41.2757 -3.12111 -65.271 -5.15091 -34.0628 35.7268 -65.0688 38.4916 -12.921 TIMING: 42184000 CPU: 32429.5, 0.00927005/step Wall: 32429.5, 0.00927005/step, 20.1263 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42184000 1922.3063 10544.2433 6905.4366 101.8773 -81346.4844 502.7986 0.0000 0.0000 24311.0491 -37058.7733 308.9480 -61369.8224 -36882.8407 311.3690 372.9421 384.5063 350222.3710 -2.4515 -1.9027 PRESSURE: 42184500 -43.7315 -200.296 61.8098 -200.296 -320.483 34.0684 61.8098 34.0684 -253.099 GPRESSURE: 42184500 -11.2088 -309.297 -121.943 -110.633 -189.69 -113.287 207.775 -119.768 -392.528 PRESSAVG: 42184500 27.5096 58.7079 -41.2409 58.7079 -17.7892 47.0715 -41.2409 47.0715 -16.8415 GPRESSAVG: 42184500 27.6232 59.1301 -40.7715 58.7628 -17.635 47.7612 -41.5706 47.0679 -16.9141 TIMING: 42184500 CPU: 32434.1, 0.00928703/step Wall: 32434.1, 0.00928703/step, 20.1619 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42184500 1947.7695 10486.0579 6929.8774 82.9463 -81497.7428 627.9477 0.0000 0.0000 24358.1396 -37065.0044 309.5464 -61423.1440 -36896.7046 309.1975 -205.7710 -197.8090 351730.5017 -2.3737 -2.3087 LDB: ============= START OF LOAD BALANCING ============== 32440.3 LDB: ============== END OF LOAD BALANCING =============== 32440.3 LDB: =============== DONE WITH MIGRATION ================ 32440.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32440.7 LDB: Largest compute 454 load 0.043928 is 13.4% of average load 0.328052 LDB: Average compute 0.011262 is 3.4% of average load 0.328052 LDB: TIME 32440.7 LOAD: AVG 0.328052 MAX 0.359432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32440.7 LOAD: AVG 0.328052 MAX 0.359432 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32440.7 LOAD: AVG 0.328052 MAX 0.345633 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32440.7 LDB: =============== DONE WITH MIGRATION ================ 32440.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42185000 WRITING COORDINATES TO RESTART FILE AT STEP 42185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42185000 95.0716 -205.836 -13.0573 -205.836 269.935 -129.153 -13.0573 -129.153 294.234 GPRESSURE: 42185000 209.11 -82.5623 150.756 -158.809 384.084 54.2796 -173.08 -278.631 129.805 PRESSAVG: 42185000 57.4922 -6.76012 -91.3384 -6.76012 -2.69593 -1.27653 -91.3384 -1.27653 -1.32086 GPRESSAVG: 42185000 58.0051 -4.3218 -91.7107 -6.66824 -4.91145 0.997367 -94.4375 -3.09085 -1.19282 TIMING: 42185000 CPU: 32438.8, 0.00939864/step Wall: 32438.8, 0.00939865/step, 20.4029 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42185000 1904.6688 10508.0439 6898.2725 93.3853 -81542.5689 769.7008 0.0000 0.0000 24274.0054 -37094.4922 308.4772 -61368.4976 -36922.3266 310.7227 219.7469 240.9998 349914.2151 17.8251 17.3003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42185000 PRESSURE: 42185500 -40.5577 -41.6226 -48.1856 -41.6226 -236.547 -148.761 -48.1856 -148.761 -36.5128 GPRESSURE: 42185500 -164.271 1.81417 -164.78 88.2582 -181.91 -144.518 -75.864 -229.513 57.8774 PRESSAVG: 42185500 -5.74293 -20.0219 -17.4642 -20.0219 38.2006 39.9835 -17.4642 39.9835 -22.8048 GPRESSAVG: 42185500 -6.96297 -21.1107 -17.4664 -21.062 38.9781 38.6929 -16.8455 42.22 -22.9924 TIMING: 42185500 CPU: 32443.4, 0.00923233/step Wall: 32443.4, 0.00923233/step, 20.0406 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42185500 1954.6356 10315.4342 6899.0445 89.6060 -80939.6684 317.4383 0.0000 0.0000 24278.3236 -37085.1863 308.5321 -61363.5099 -36912.4320 309.6952 -104.5392 -96.1013 349976.5772 3.2176 3.0076 PRESSURE: 42186000 -295.391 121.76 233.706 121.76 -621.754 145.206 233.706 145.206 -610.468 GPRESSURE: 42186000 -358.061 207.691 331.503 97.5275 -445.659 67.6468 193.615 146.073 -641.875 PRESSAVG: 42186000 64.7571 46.6073 10.3134 46.6073 -59.4295 -8.93871 10.3134 -8.93871 -12.2166 GPRESSAVG: 42186000 65.8859 46.9522 10.5698 46.2097 -59.4502 -9.64273 8.9215 -6.99089 -12.2242 TIMING: 42186000 CPU: 32448.1, 0.00929214/step Wall: 32448.1, 0.00929214/step, 20.1691 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42186000 1895.3731 10501.1978 6934.3572 105.7041 -81506.4338 743.9586 0.0000 0.0000 24398.9660 -36926.8771 310.0652 -61325.8430 -36759.6577 310.7138 -509.2045 -481.8653 350814.2548 -2.2964 -1.9295 PRESSURE: 42186500 -2.40884 -213.015 -156.054 -213.015 -341.037 163.651 -156.054 163.651 -384.337 GPRESSURE: 42186500 -21.2747 -70.1089 -110.56 -431.612 -272.111 204.244 -127.738 179.884 -406.188 PRESSAVG: 42186500 74.06 3.3927 23.6614 3.3927 -47.699 41.8438 23.6614 41.8438 2.52233 GPRESSAVG: 42186500 74.5076 4.49775 23.1822 1.07423 -46.8527 42.8665 24.3226 40.2831 1.22276 TIMING: 42186500 CPU: 32452.7, 0.009238/step Wall: 32452.7, 0.009238/step, 20.0503 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42186500 1892.0363 10550.0838 6861.9121 98.6082 -81420.3125 609.3598 0.0000 0.0000 24365.9904 -37042.3218 309.6462 -61408.3123 -36864.1271 310.2592 -242.5941 -233.1914 351392.2194 9.6278 9.6259 LDB: ============= START OF LOAD BALANCING ============== 32455.2 LDB: ============== END OF LOAD BALANCING =============== 32455.2 LDB: =============== DONE WITH MIGRATION ================ 32455.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32455.5 LDB: Largest compute 454 load 0.039394 is 12.0% of average load 0.327253 LDB: Average compute 0.011226 is 3.4% of average load 0.327253 LDB: TIME 32455.5 LOAD: AVG 0.327253 MAX 0.350507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32455.5 LOAD: AVG 0.327253 MAX 0.350507 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32455.5 LOAD: AVG 0.327253 MAX 0.344752 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32455.5 LDB: =============== DONE WITH MIGRATION ================ 32455.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42187000 44.5073 -267.509 53.5615 -267.509 -25.9795 173.609 53.5615 173.609 44.3579 GPRESSURE: 42187000 -2.0448 -289.959 10.1631 -199.327 55.1284 81.3654 -12.2911 235.855 108.151 PRESSAVG: 42187000 39.3902 0.500665 48.8612 0.500666 -16.111 -19.6945 48.8612 -19.6945 7.60335 GPRESSAVG: 42187000 38.8513 -1.17545 48.8851 2.16654 -17.6355 -20.6745 49.2535 -20.0941 9.25712 TIMING: 42187000 CPU: 32457.3, 0.00923105/step Wall: 32457.3, 0.00923105/step, 20.0339 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42187000 1964.6422 10442.0519 6940.9287 95.3360 -81574.0891 837.3895 0.0000 0.0000 24397.1053 -36896.6354 310.0416 -61293.7407 -36721.7315 310.8774 20.9619 53.7449 350592.2743 10.2942 10.1577 PRESSURE: 42187500 -658.935 -254.177 -306.678 -254.177 126.269 -133.796 -306.678 -133.796 -419.013 GPRESSURE: 42187500 -639.743 -208.572 -391.206 -182.052 109.748 -18.2449 -170.799 -70.5775 -385.049 PRESSAVG: 42187500 -24.1289 38.4651 -52.3824 38.4651 -17.925 57.5686 -52.3824 57.5686 -12.0782 GPRESSAVG: 42187500 -25.2975 38.0003 -53.7333 38.4378 -18.1989 58.4171 -51.6425 58.3225 -11.6217 TIMING: 42187500 CPU: 32461.9, 0.00923029/step Wall: 32461.9, 0.00923029/step, 20.031 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42187500 1878.8794 10514.4837 6884.4334 93.9100 -81421.9039 421.6611 0.0000 0.0000 24408.4653 -37220.0710 310.1860 -61628.5364 -37039.7947 310.1516 -317.2267 -305.0146 350680.1372 -18.0440 -18.3727 PRESSURE: 42188000 -439.241 -217.328 202.34 -217.328 271.64 -84.3807 202.34 -84.3807 -687.992 GPRESSURE: 42188000 -391.573 -252.731 222.064 15.2796 157.325 90.078 82.5698 -25.8936 -600.105 PRESSAVG: 42188000 5.97509 -61.4511 -40.1947 -61.4511 20.2029 -6.9857 -40.1947 -6.9857 -10.2339 GPRESSAVG: 42188000 6.97857 -63.2978 -40.4962 -62.89 20.1969 -8.08761 -38.7991 -6.49412 -11.0239 TIMING: 42188000 CPU: 32466.6, 0.00925341/step Wall: 32466.6, 0.00925341/step, 20.0799 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42188000 1881.2982 10455.9399 6860.2166 88.5625 -81498.2363 574.3170 0.0000 0.0000 24369.4581 -37268.4441 309.6902 -61637.9021 -37088.5406 309.7392 -285.1976 -278.1174 350190.3546 5.3147 5.3839 LDB: ============= START OF LOAD BALANCING ============== 32469.9 LDB: ============== END OF LOAD BALANCING =============== 32469.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32469.9 LDB: ============= START OF LOAD BALANCING ============== 32470.3 LDB: Largest compute 454 load 0.044155 is 13.4% of average load 0.329454 LDB: Average compute 0.011280 is 3.4% of average load 0.329454 LDB: TIME 32470.3 LOAD: AVG 0.329454 MAX 0.353944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32470.3 LOAD: AVG 0.329454 MAX 0.353944 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32470.3 LOAD: AVG 0.329454 MAX 0.346958 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32470.3 LDB: =============== DONE WITH MIGRATION ================ 32470.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42188500 -70.1067 -292.361 517.85 -292.361 -386.274 239.43 517.85 239.43 -387.562 GPRESSURE: 42188500 50.942 14.0779 438.707 28.8973 -487.884 182.441 447.937 304.627 -384.914 PRESSAVG: 42188500 52.2637 42.0657 -17.0447 42.0657 -28.1249 14.695 -17.0447 14.695 -3.21567 GPRESSAVG: 42188500 50.413 42.2349 -16.2397 42.2459 -28.6127 14.9732 -16.0307 11.6277 -2.14643 TIMING: 42188500 CPU: 32471.2, 0.00927452/step Wall: 32471.2, 0.00927452/step, 20.1244 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42188500 1997.6090 10455.8342 6879.7270 103.7580 -81633.9024 629.3740 0.0000 0.0000 24434.7287 -37132.8714 310.5197 -61567.6001 -36949.1617 310.0463 -281.3141 -273.9520 350798.2363 6.9744 6.5513 PRESSURE: 42189000 -101.573 -397.721 435.82 -397.721 123.822 -164.573 435.82 -164.573 -353.464 GPRESSURE: 42189000 -38.8594 -439.209 318.961 -128.224 95.119 -261.7 505.798 -129.455 -289.423 PRESSAVG: 42189000 58.3671 -2.13082 -5.0531 -2.13082 -13.8573 -18.5449 -5.0531 -18.5449 -45.001 GPRESSAVG: 42189000 59.2641 -1.6196 -4.82606 -0.930818 -12.5997 -19.8615 -4.15654 -18.2542 -47.4899 TIMING: 42189000 CPU: 32475.8, 0.00924274/step Wall: 32475.8, 0.00924275/step, 20.0542 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42189000 1877.5337 10413.9296 6876.6422 97.0419 -81585.6125 642.2712 0.0000 0.0000 24417.4235 -37260.7705 310.2998 -61678.1940 -37080.1920 309.4845 -110.4050 -77.7212 351782.6480 -0.1637 -0.2752 PRESSURE: 42189500 107.794 -75.5924 11.0589 -75.5924 416.488 171.248 11.0589 171.248 844.589 GPRESSURE: 42189500 407.953 -114.311 171.222 -94.0201 277.12 258.616 4.59558 122.576 753.865 PRESSAVG: 42189500 18.5115 50.914 35.3047 50.914 16.6084 -51.5482 35.3047 -51.5482 8.99736 GPRESSAVG: 42189500 18.8763 50.5923 33.5552 51.2735 16.3871 -50.6439 34.0591 -52.5313 8.60427 TIMING: 42189500 CPU: 32480.4, 0.00925826/step Wall: 32480.4, 0.00925826/step, 20.0866 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42189500 1877.5002 10283.6387 6916.5079 83.7416 -81275.8020 565.1015 0.0000 0.0000 24367.5632 -37181.7489 309.6662 -61549.3122 -36994.2864 309.1261 456.2906 479.6458 350783.1814 14.7057 14.6226 LDB: ============= START OF LOAD BALANCING ============== 32484.8 LDB: ============== END OF LOAD BALANCING =============== 32484.8 LDB: =============== DONE WITH MIGRATION ================ 32484.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32485.1 LDB: Largest compute 1140 load 0.042626 is 13.0% of average load 0.327059 LDB: Average compute 0.011188 is 3.4% of average load 0.327059 LDB: TIME 32485.1 LOAD: AVG 0.327059 MAX 0.355195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32485.1 LOAD: AVG 0.327059 MAX 0.355195 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32485.1 LOAD: AVG 0.327059 MAX 0.344226 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32485.1 LDB: =============== DONE WITH MIGRATION ================ 32485.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42190000 WRITING COORDINATES TO RESTART FILE AT STEP 42190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42190000 -110.111 -353.571 -126.08 -353.571 100.837 -153.579 -126.08 -153.579 90.7814 GPRESSURE: 42190000 -18.2243 -324.357 -37.0016 -301.5 105.669 -242.794 13.1959 -106.029 32.5134 PRESSAVG: 42190000 4.59881 8.92767 42.8635 8.92767 12.3666 32.1602 42.8635 32.1602 26.01 GPRESSAVG: 42190000 4.00864 9.40149 41.8406 9.91146 11.1359 31.2623 44.0875 32.6271 25.7725 TIMING: 42190000 CPU: 32485.1, 0.00925504/step Wall: 32485.1, 0.00925504/step, 20.0783 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42190000 1937.8037 10479.2697 6911.4526 89.9342 -81857.0539 1025.2225 0.0000 0.0000 24435.6509 -36977.7202 310.5314 -61413.3711 -36801.0934 310.2306 27.1692 39.9859 353459.5923 14.3251 13.6390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42190000 PRESSURE: 42190500 146.468 83.7112 52.0233 83.7112 -151.153 -129.715 52.0233 -129.715 -365.336 GPRESSURE: 42190500 110.374 -262.972 65.9354 -87.2612 -151.892 -108.774 54.2674 -115.245 -337.374 PRESSAVG: 42190500 -49.6795 39.5575 -5.03687 39.5575 29.9926 -25.4594 -5.03687 -25.4594 9.02645 GPRESSAVG: 42190500 -49.9499 38.3876 -5.66688 39.3588 28.3083 -25.1504 -4.9944 -27.1247 8.99382 TIMING: 42190500 CPU: 32489.7, 0.00918698/step Wall: 32489.7, 0.00918697/step, 19.9294 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42190500 1909.0485 10208.7035 6974.6788 80.5875 -81737.6226 787.7380 0.0000 0.0000 24330.0870 -37446.7793 309.1899 -61776.8663 -37267.3334 309.6253 -123.3403 -126.2976 350662.2892 -3.5535 -4.2159 PRESSURE: 42191000 -83.7912 109.431 75.9833 109.431 -559.632 291.516 75.9833 291.516 111.721 GPRESSURE: 42191000 31.9205 116.916 -3.50617 233.766 -565.815 277.892 28.1936 136.797 57.5189 PRESSAVG: 42191000 21.6064 22.2721 4.45777 22.2721 -21.2864 -8.98167 4.45777 -8.98167 2.9955 GPRESSAVG: 42191000 22.4902 23.2267 6.76368 21.6266 -21.003 -10.6029 3.55707 -10.4053 1.26395 TIMING: 42191000 CPU: 32494.3, 0.0092007/step Wall: 32494.3, 0.0092007/step, 19.9579 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42191000 1964.0056 10551.8471 6942.2663 95.7822 -81077.5708 387.5499 0.0000 0.0000 24352.0843 -36784.0355 309.4695 -61136.1198 -36619.1111 309.6874 -177.2340 -158.7918 350203.5242 1.1052 0.9171 LDB: ============= START OF LOAD BALANCING ============== 32499.5 LDB: ============== END OF LOAD BALANCING =============== 32499.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32499.5 LDB: ============= START OF LOAD BALANCING ============== 32499.9 LDB: Largest compute 1766 load 0.040632 is 12.3% of average load 0.329253 LDB: Average compute 0.011271 is 3.4% of average load 0.329253 LDB: TIME 32499.9 LOAD: AVG 0.329253 MAX 0.349225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32499.9 LOAD: AVG 0.329253 MAX 0.349225 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32499.9 LOAD: AVG 0.329253 MAX 0.345918 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32499.9 LDB: =============== DONE WITH MIGRATION ================ 32499.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42191500 -363.009 -37.5472 -33.1623 -37.5472 -590.651 -33.2191 -33.1623 -33.2191 -641.892 GPRESSURE: 42191500 -376.773 -84.946 54.1526 -166.688 -418.343 57.0824 -119.575 -141.061 -735.587 PRESSAVG: 42191500 6.26639 50.098 49.9096 50.098 -36.389 -8.50701 49.9096 -8.50701 -18.9765 GPRESSAVG: 42191500 5.75459 49.166 51.3575 48.3855 -36.2924 -5.70235 47.1543 -7.33566 -19.7171 TIMING: 42191500 CPU: 32498.9, 0.00924804/step Wall: 32498.9, 0.00924804/step, 20.0592 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42191500 1967.3376 10314.0450 6899.7874 93.6598 -81379.5001 582.9369 0.0000 0.0000 24379.9218 -37141.8116 309.8232 -61521.7334 -36961.8896 310.5663 -531.8506 -510.2347 350107.2591 -16.3664 -16.7517 PRESSURE: 42192000 -148.996 -9.49993 -98.7664 -9.49993 269.041 -123.827 -98.7664 -123.827 -147.365 GPRESSURE: 42192000 -150.27 -126.962 -210.965 118.563 161.584 -58.7236 -29.3149 -44.2441 -35.6376 PRESSAVG: 42192000 9.38009 15.3609 74.153 15.3609 50.8883 -1.84175 74.153 -1.84175 5.15717 GPRESSAVG: 42192000 9.65661 15.2959 74.7452 17.3004 49.9464 -4.16724 74.2198 -1.07031 4.68818 TIMING: 42192000 CPU: 32503.5, 0.00925017/step Wall: 32503.5, 0.00925017/step, 20.0626 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42192000 1881.1124 10494.0911 6864.5255 84.8698 -81480.8745 621.6998 0.0000 0.0000 24367.1468 -37167.4290 309.6609 -61534.5758 -36996.7977 310.3461 -9.1065 -8.1080 349641.7856 21.8085 21.4304 PRESSURE: 42192500 -399.749 369.932 119.388 369.932 -63.1574 69.1592 119.388 69.1592 -737.825 GPRESSURE: 42192500 -224.973 530.559 5.65339 238.91 -31.8804 69.7543 109.042 64.8925 -867.537 PRESSAVG: 42192500 -73.253 77.7666 24.571 77.7666 9.92947 50.1729 24.571 50.1729 -19.3528 GPRESSAVG: 42192500 -74.1813 78.5476 25.1574 76.0401 9.10928 51.3402 27.3564 50.5735 -18.4927 TIMING: 42192500 CPU: 32508.1, 0.00923131/step Wall: 32508.1, 0.00923131/step, 20.0204 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42192500 1903.3787 10349.9650 6989.6633 96.4538 -81354.5995 455.0048 0.0000 0.0000 24266.9128 -37293.2211 308.3871 -61560.1339 -37114.3421 309.9798 -400.2439 -374.7966 350562.0680 -27.5588 -27.8549 LDB: ============= START OF LOAD BALANCING ============== 32514.3 LDB: ============== END OF LOAD BALANCING =============== 32514.3 LDB: =============== DONE WITH MIGRATION ================ 32514.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32514.7 LDB: Largest compute 1536 load 0.040607 is 12.4% of average load 0.328281 LDB: Average compute 0.011245 is 3.4% of average load 0.328281 LDB: TIME 32514.7 LOAD: AVG 0.328281 MAX 0.356604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32514.7 LOAD: AVG 0.328281 MAX 0.356604 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32514.7 LOAD: AVG 0.328281 MAX 0.345992 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32514.7 LDB: =============== DONE WITH MIGRATION ================ 32514.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42193000 758.931 151.353 -95.3523 151.353 464.967 40.5134 -95.3523 40.5134 -58.6216 GPRESSURE: 42193000 857.163 283.079 17.7357 351.274 388.227 -100.186 8.09496 -18.0489 4.79154 PRESSAVG: 42193000 -11.3454 8.79459 15.4614 8.79459 15.3762 16.5425 15.4614 16.5425 1.88206 GPRESSAVG: 42193000 -8.95106 11.0373 15.2324 8.08117 15.6112 16.2567 17.8472 14.8979 1.34761 TIMING: 42193000 CPU: 32512.8, 0.0093115/step Wall: 32512.8, 0.0093115/step, 20.193 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42193000 1920.4872 10408.4996 6914.2749 95.2558 -81627.1650 792.0810 0.0000 0.0000 24345.7578 -37150.8087 309.3891 -61496.5665 -36974.7405 309.5173 388.4256 416.7271 349977.2787 1.9710 2.6693 PRESSURE: 42193500 -615.468 -44.2287 -84.111 -44.2287 -494.32 -61.8628 -84.111 -61.8628 -269.452 GPRESSURE: 42193500 -454.439 64.3423 -162.983 31.5979 -479.563 -62.1492 42.7315 -70.3464 -434.748 PRESSAVG: 42193500 27.9413 46.9778 5.63901 46.9778 -8.20418 36.461 5.63901 36.461 6.60823 GPRESSAVG: 42193500 28.7458 47.8469 2.46865 48.111 -8.40428 37.4739 5.14072 35.6668 5.57794 TIMING: 42193500 CPU: 32517.4, 0.00918212/step Wall: 32517.4, 0.00918212/step, 19.9112 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42193500 1919.0867 10405.9127 6883.0548 102.2040 -81391.9126 552.6407 0.0000 0.0000 24287.6367 -37241.3770 308.6504 -61529.0137 -37062.5057 309.4108 -459.7465 -456.2498 351160.9643 8.7818 8.6398 PRESSURE: 42194000 14.858 45.8468 -288.369 45.8468 37.9908 31.6199 -288.369 31.6199 828.846 GPRESSURE: 42194000 126.943 25.5976 -399.764 -28.7835 70.0302 -73.6341 -506.937 22.8157 739.451 PRESSAVG: 42194000 -31.208 69.757 -41.9408 69.757 40.9482 12.4155 -41.9408 12.4155 -29.8325 GPRESSAVG: 42194000 -32.482 68.8003 -42.7229 70.8714 41.9183 12.5407 -42.591 10.4772 -31.1717 TIMING: 42194000 CPU: 32522, 0.00920437/step Wall: 32522, 0.00920437/step, 19.9581 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42194000 1917.7288 10398.8561 6888.1370 88.7967 -81234.0458 588.4979 0.0000 0.0000 24377.9681 -36974.0613 309.7984 -61352.0293 -36797.1578 309.7283 293.8983 312.1416 350150.7602 -6.6974 -7.2451 PRESSURE: 42194500 -125.836 346.164 26.2952 346.164 -260.254 92.6356 26.2952 92.6356 -590.668 GPRESSURE: 42194500 -283.115 439.148 50.1245 303.579 -109.453 140.211 -17.4228 -66.3363 -498.463 PRESSAVG: 42194500 3.88888 32.4695 23.7883 32.4695 -5.32339 -1.15056 23.7883 -1.15056 -6.46786 GPRESSAVG: 42194500 3.05132 33.3383 24.7836 32.5393 -4.02517 -1.82115 22.8993 -0.364303 -7.77961 TIMING: 42194500 CPU: 32526.6, 0.00926129/step Wall: 32526.6, 0.00926128/step, 20.0803 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42194500 1874.8860 10342.1367 6901.3226 88.5544 -81501.9263 629.3717 0.0000 0.0000 24562.1468 -37103.5080 312.1390 -61665.6548 -36930.7578 311.2602 -325.5862 -297.0104 351135.5217 -2.6341 -2.9178 LDB: ============= START OF LOAD BALANCING ============== 32529.1 LDB: ============== END OF LOAD BALANCING =============== 32529.1 LDB: =============== DONE WITH MIGRATION ================ 32529.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32529.4 LDB: Largest compute 1118 load 0.043997 is 13.5% of average load 0.326931 LDB: Average compute 0.011208 is 3.4% of average load 0.326931 LDB: TIME 32529.5 LOAD: AVG 0.326931 MAX 0.360684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32529.5 LOAD: AVG 0.326931 MAX 0.360684 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32529.5 LOAD: AVG 0.326931 MAX 0.344419 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32529.5 LDB: =============== DONE WITH MIGRATION ================ 32529.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42195000 WRITING COORDINATES TO RESTART FILE AT STEP 42195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42195000 -80.0944 -62.6721 -79.1747 -62.6721 498.013 111.311 -79.1747 111.311 100.007 GPRESSURE: 42195000 -154.544 -103.462 -9.61832 32.5862 593.185 101.205 50.0973 156.127 143.523 PRESSAVG: 42195000 -30.1891 113.385 14.378 113.385 39.5041 88.4105 14.378 88.4105 23.1494 GPRESSAVG: 42195000 -29.5176 113.067 15.1104 112.608 38.8832 86.7832 12.9793 92.188 23.389 TIMING: 42195000 CPU: 32531.3, 0.00927863/step Wall: 32531.3, 0.00927863/step, 20.1166 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42195000 1919.5481 10376.3200 6925.7942 91.9918 -81581.9813 791.5990 0.0000 0.0000 24486.3060 -36990.4221 311.1752 -61476.7282 -36807.5428 310.6492 172.6420 194.0546 349970.7057 10.8214 10.9182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42195000 PRESSURE: 42195500 -87.121 -250.355 -194.911 -250.355 -434.846 490.517 -194.911 490.517 -498.385 GPRESSURE: 42195500 -50.191 -139.012 -202.795 -201.327 -373.141 407.256 102.097 331.605 -523.578 PRESSAVG: 42195500 -28.8802 55.4259 -55.3868 55.4259 27.2341 -17.7442 -55.3868 -17.7442 -7.44458 GPRESSAVG: 42195500 -30.0097 55.1595 -54.9985 54.4917 27.2261 -16.8411 -53.0358 -18.5484 -8.57708 TIMING: 42195500 CPU: 32535.9, 0.00923693/step Wall: 32535.9, 0.00923693/step, 20.0249 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42195500 1896.5510 10500.4913 6863.9745 83.7687 -81768.4443 783.2609 0.0000 0.0000 24482.9588 -37157.4392 311.1326 -61640.3980 -36973.7466 310.2012 -340.1171 -315.6369 350013.3708 -3.0302 -3.7869 PRESSURE: 42196000 145.419 208.483 375.597 208.483 304.314 167.805 375.597 167.805 1047.78 GPRESSURE: 42196000 210.842 181.028 410.128 243.889 340.687 -7.85311 394.449 210.86 1002.2 PRESSAVG: 42196000 -10.5891 17.7613 -61.7565 17.7613 5.67558 -35.9732 -61.7565 -35.9732 26.91 GPRESSAVG: 42196000 -11.3508 16.4051 -63.6105 19.4764 4.66459 -35.131 -63.5353 -35.3537 26.5501 TIMING: 42196000 CPU: 32540.5, 0.00917533/step Wall: 32540.5, 0.00917533/step, 19.8901 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42196000 1889.8473 10400.8229 6881.7927 83.4400 -81688.8402 894.0428 0.0000 0.0000 24602.0209 -36936.8737 312.6457 -61538.8946 -36761.9601 310.1573 499.1706 517.9109 352035.9304 7.3322 6.6213 LDB: ============= START OF LOAD BALANCING ============== 32543.8 LDB: ============== END OF LOAD BALANCING =============== 32543.8 LDB: =============== DONE WITH MIGRATION ================ 32543.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32544.2 LDB: Largest compute 502 load 0.042214 is 13.0% of average load 0.325867 LDB: Average compute 0.011154 is 3.4% of average load 0.325867 LDB: TIME 32544.2 LOAD: AVG 0.325867 MAX 0.349939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32544.2 LOAD: AVG 0.325867 MAX 0.349939 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32544.2 LOAD: AVG 0.325867 MAX 0.343292 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32544.2 LDB: =============== DONE WITH MIGRATION ================ 32544.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42196500 196.884 146.944 -97.6012 146.944 379.574 -193.461 -97.6012 -193.461 -161.066 GPRESSURE: 42196500 184.372 -14.5798 -99.2549 290.074 393.835 -344.567 48.6134 -189.847 -84.7033 PRESSAVG: 42196500 -39.9593 38.8041 12.957 38.8041 -10.0008 -23.4981 12.957 -23.4981 -8.76658 GPRESSAVG: 42196500 -37.6121 39.4182 12.8716 38.2064 -10.9875 -25.1086 13.2395 -26.181 -6.65843 TIMING: 42196500 CPU: 32545.1, 0.00919905/step Wall: 32545.1, 0.00919905/step, 19.9402 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42196500 1897.6450 10551.9938 6901.2705 91.8257 -81354.2787 808.6241 0.0000 0.0000 24424.0304 -36678.8893 310.3838 -61102.9197 -36506.1399 311.0033 138.4637 164.5012 352940.4233 -19.5756 -18.4193 PRESSURE: 42197000 -420.29 206.176 -106.882 206.176 -67.5394 -375.161 -106.882 -375.161 -372.198 GPRESSURE: 42197000 -474.381 269.211 -7.22347 75.5745 84.6946 -500.064 85.4992 -480.568 -400.257 PRESSAVG: 42197000 -77.8504 36.278 13.0802 36.278 -14.0633 -38.889 13.0802 -38.889 -7.67012 GPRESSAVG: 42197000 -75.9862 33.9276 13.2347 37.4362 -13.6194 -39.4472 13.6649 -36.7936 -7.45549 TIMING: 42197000 CPU: 32549.6, 0.00918208/step Wall: 32549.6, 0.00918208/step, 19.9022 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42197000 1923.2500 10530.1301 6910.4420 89.0348 -81142.9135 722.5576 0.0000 0.0000 24511.7858 -36455.7133 311.4990 -60967.4990 -36276.6277 311.5361 -286.6760 -263.3145 352652.1628 -33.1946 -32.3537 PRESSURE: 42197500 -22.702 124.971 275.817 124.971 -306.03 -210.606 275.817 -210.606 -176.342 GPRESSURE: 42197500 0.153294 49.2931 485.622 216.776 -233.835 -150.516 82.7964 -311.142 -174.104 PRESSAVG: 42197500 78.8994 27.6411 -2.18452 27.6411 -84.0282 50.8839 -2.18452 50.8839 0.956181 GPRESSAVG: 42197500 81.0786 26.1223 -0.0180053 27.2148 -85.3704 51.7723 -4.12387 48.0568 0.955707 TIMING: 42197500 CPU: 32554.3, 0.00923372/step Wall: 32554.3, 0.00923372/step, 20.0128 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42197500 1926.7258 10556.4806 6908.9207 99.4875 -81274.3427 606.5495 0.0000 0.0000 24689.5368 -36486.6418 313.7578 -61176.1786 -36313.5058 313.0710 -168.3582 -135.9283 350259.8375 -1.3909 -1.1120 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 ============== 32559 LDB: Largest compute 3380 load 0.041667 is 12.7% of average load 0.328907 LDB: Average compute 0.011284 is 3.4% of average load 0.328907 LDB: TIME 32559 LOAD: AVG 0.328907 MAX 0.355597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32559 LOAD: AVG 0.328907 MAX 0.355597 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32559 LOAD: AVG 0.328907 MAX 0.346259 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32559 LDB: =============== DONE WITH MIGRATION ================ 32559 Info: useSync: 1 useProxySync: 0 PRESSURE: 42198000 11.1858 -81.5843 -198.806 -81.5843 -157.33 256.29 -198.806 256.29 -25.6049 GPRESSURE: 42198000 -13.4938 -173.313 -109.134 -98.9068 -164.165 138.412 -13.9107 133.304 47.3179 PRESSAVG: 42198000 -21.0205 60.5224 8.84154 60.5224 -55.4783 51.2755 8.84154 51.2755 -28.4958 GPRESSAVG: 42198000 -22.5462 60.846 7.24533 61.8826 -55.5612 50.2766 9.92133 52.4369 -29.6561 TIMING: 42198000 CPU: 32558.9, 0.00927681/step Wall: 32558.9, 0.00927681/step, 20.1049 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42198000 1919.9796 10551.6976 6861.4877 83.8367 -81317.3469 604.5894 0.0000 0.0000 24440.9350 -36854.8210 310.5986 -61295.7560 -36676.1672 312.8400 -57.2495 -43.4468 350780.5917 -34.9982 -35.9212 PRESSURE: 42198500 -418.693 -207.143 -168.656 -207.143 -322.773 43.9197 -168.656 43.9197 19.0004 GPRESSURE: 42198500 -430.093 -70.0828 -140.039 -20.8409 -247.247 28.1399 -196.093 170.35 -29.8176 PRESSAVG: 42198500 44.4221 116.093 25.5845 116.093 -5.69308 65.6827 25.5845 65.6827 -6.37418 GPRESSAVG: 42198500 40.6733 115.965 24.262 117.193 -6.82981 65.8852 25.5131 67.4282 -4.62868 TIMING: 42198500 CPU: 32563.5, 0.00925401/step Wall: 32563.5, 0.00925401/step, 20.0542 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42198500 1886.6078 10447.1337 6845.8262 96.9184 -81646.7948 735.8743 0.0000 0.0000 24489.1921 -37145.2421 311.2118 -61634.4343 -36970.4041 310.5370 -240.8220 -235.7195 350172.5896 10.7850 9.7383 PRESSURE: 42199000 -563.533 -50.0879 -173.57 -50.0879 100.787 534.054 -173.57 534.054 351.5 GPRESSURE: 42199000 -598.325 42.134 -122.102 -10.6602 134.64 631.441 -256.83 545.37 457.694 PRESSAVG: 42199000 65.404 71.9526 22.0518 71.9526 -24.2234 101.57 22.0518 101.57 31.6428 GPRESSAVG: 42199000 65.3089 70.6623 20.7682 70.4891 -24.2631 100.719 23.2781 100.624 30.6061 TIMING: 42199000 CPU: 32568.1, 0.00917426/step Wall: 32568.1, 0.00917426/step, 19.8801 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42199000 1913.3350 10527.0671 6869.6795 95.6748 -81573.0003 794.8828 0.0000 0.0000 24477.9709 -36894.3901 311.0692 -61372.3610 -36724.6040 309.9714 -37.0823 -1.9969 349883.8888 24.2745 23.8840 LDB: ============= START OF LOAD BALANCING ============== 32573.4 LDB: ============== END OF LOAD BALANCING =============== 32573.4 LDB: =============== DONE WITH MIGRATION ================ 32573.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32573.7 LDB: Largest compute 1140 load 0.042367 is 12.9% of average load 0.328597 LDB: Average compute 0.011279 is 3.4% of average load 0.328597 LDB: TIME 32573.7 LOAD: AVG 0.328597 MAX 0.355688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32573.7 LOAD: AVG 0.328597 MAX 0.355688 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32573.7 LOAD: AVG 0.328597 MAX 0.346338 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32573.7 LDB: =============== DONE WITH MIGRATION ================ 32573.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42199500 544.256 -53.7253 -2.57095 -53.7253 367.183 262.369 -2.57095 262.369 292.474 GPRESSURE: 42199500 562.038 8.66418 68.4653 -115.752 345.486 185.239 41.3698 212.071 272.179 PRESSAVG: 42199500 127.553 46.3801 23.911 46.3801 -38.0089 -6.93682 23.911 -6.93682 -12.5861 GPRESSAVG: 42199500 127.908 48.3179 23.3048 47.541 -38.5878 -6.10298 23.5946 -6.65643 -13.178 TIMING: 42199500 CPU: 32572.8, 0.0092797/step Wall: 32572.8, 0.0092797/step, 20.1073 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42199500 1864.8882 10452.5457 6867.5230 86.3109 -81467.1288 560.7238 0.0000 0.0000 24441.8355 -37193.3016 310.6100 -61635.1372 -37018.7440 310.8860 401.3045 393.2345 348805.9779 25.6526 25.3806 PRESSURE: 42200000 219.88 199.703 283.436 199.703 -318.603 -490.93 283.436 -490.93 370.627 GPRESSURE: 42200000 302.013 215.494 191.303 289.225 -268.086 -312.726 302.15 -503.347 311.902 PRESSAVG: 42200000 -0.94179 30.765 -5.14887 30.765 61.4227 -16.4025 -5.14887 -16.4025 26.2329 GPRESSAVG: 42200000 1.54197 30.6735 -5.2453 30.4735 59.7217 -16.1348 -3.89255 -17.7278 26.6185 TIMING: 42200000 CPU: 32577.3, 0.00915236/step Wall: 32577.3, 0.00915237/step, 19.8301 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42200000 1929.7427 10361.2105 6889.8597 101.1135 -81289.3162 484.4151 0.0000 0.0000 24421.7558 -37101.2189 310.3549 -61522.9747 -36915.7854 310.8914 90.6350 115.2763 349345.0692 28.9046 29.2941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42200000 WRITING COORDINATES TO DCD FILE AT STEP 42200000 WRITING COORDINATES TO RESTART FILE AT STEP 42200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42200500 -215.376 113.267 -281 113.267 -424.424 184.318 -281 184.318 -32.8954 GPRESSURE: 42200500 -205.636 157.245 -119.632 -8.19334 -324.912 118.252 -315.893 113.568 -18.9018 PRESSAVG: 42200500 17.7949 40.4035 -12.6207 40.4035 -64.0482 24.7569 -12.6207 24.7569 2.46041 GPRESSAVG: 42200500 17.3587 38.871 -11.8481 40.3823 -63.3592 23.6765 -11.5238 26.6584 1.71449 TIMING: 42200500 CPU: 32581.9, 0.00921818/step Wall: 32581.9, 0.00921818/step, 19.9714 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42200500 1935.4174 10414.0315 6951.3755 91.6574 -81405.1437 561.7306 0.0000 0.0000 24449.0551 -37001.8762 310.7018 -61450.9313 -36822.1149 310.1468 -224.2317 -183.1497 351040.4046 -14.5977 -14.7620 LDB: ============= START OF LOAD BALANCING ============== 32588.1 LDB: ============== END OF LOAD BALANCING =============== 32588.1 LDB: =============== DONE WITH MIGRATION ================ 32588.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32588.5 LDB: Largest compute 458 load 0.042397 is 12.9% of average load 0.328807 LDB: Average compute 0.011246 is 3.4% of average load 0.328807 LDB: TIME 32588.5 LOAD: AVG 0.328807 MAX 0.349326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32588.5 LOAD: AVG 0.328807 MAX 0.349326 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32588.5 LOAD: AVG 0.328807 MAX 0.346506 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32588.5 LDB: =============== DONE WITH MIGRATION ================ 32588.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42201000 -68.6739 117.218 191.818 117.218 -24.4535 4.78397 191.818 4.78397 36.9583 GPRESSURE: 42201000 -229.559 201.004 98.6844 180.122 168.111 5.32141 330.425 45.116 81.1777 PRESSAVG: 42201000 15.4359 -8.17189 15.4431 -8.17189 -32.2567 -43.9784 15.4431 -43.9784 -7.79668 GPRESSAVG: 42201000 12.5308 -7.20924 13.8603 -8.57778 -30.8321 -45.8314 15.5007 -43.4297 -6.84246 TIMING: 42201000 CPU: 32586.6, 0.00924815/step Wall: 32586.6, 0.00924815/step, 20.0351 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42201000 1872.5143 10405.5856 6923.6532 85.3504 -81408.5868 613.4371 0.0000 0.0000 24581.0957 -36926.9505 312.3798 -61508.0462 -36745.0772 311.1642 -18.7230 6.5768 350449.6923 -8.2058 -8.3812 PRESSURE: 42201500 104.943 -215.799 -82.4594 -215.799 -460.383 20.8703 -82.4594 20.8703 3.00402 GPRESSURE: 42201500 256.988 -159.007 -145.278 -270.308 -408.764 136.413 37.3975 131.047 -142.884 PRESSAVG: 42201500 12.6839 14.0451 -6.40642 14.0451 18.8261 48.1427 -6.40642 48.1427 -17.7362 GPRESSAVG: 42201500 12.3841 14.6955 -6.97279 15.9975 18.6318 48.0204 -6.69553 48.3926 -16.5166 TIMING: 42201500 CPU: 32591.2, 0.00919597/step Wall: 32591.2, 0.00919597/step, 19.9208 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42201500 1912.2749 10445.6204 6929.5428 79.9822 -81654.1375 606.7481 0.0000 0.0000 24380.5078 -37299.4613 309.8307 -61679.9692 -37124.2626 309.8801 -117.4788 -98.2202 349797.6752 4.5913 4.8331 PRESSURE: 42202000 -32.3839 150.247 17.3241 150.247 -289.152 47.0164 17.3241 47.0164 -292.095 GPRESSURE: 42202000 -61.5178 94.2314 32.1177 111.794 -316.437 21.9161 -62.241 -9.61074 -146.954 PRESSAVG: 42202000 44.9785 68.579 3.06786 68.579 -53.0307 -15.1113 3.06786 -15.1113 -8.14741 GPRESSAVG: 42202000 44.1175 70.6918 2.17909 66.0936 -53.826 -14.9351 2.67002 -18.628 -9.71864 TIMING: 42202000 CPU: 32595.8, 0.00919556/step Wall: 32595.8, 0.00919556/step, 19.9186 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42202000 1860.5125 10480.0781 6864.4867 95.9816 -81230.0705 536.7291 0.0000 0.0000 24452.5729 -36939.7096 310.7465 -61392.2825 -36759.3727 310.3043 -204.5436 -174.9696 351026.8685 -5.3999 -6.4757 PRESSURE: 42202500 424 251.108 -123.216 251.108 230.356 101.148 -123.216 101.148 -286.499 GPRESSURE: 42202500 311.225 172.874 -53.6694 105.982 256.253 129.368 -142.798 227.502 -182.97 PRESSAVG: 42202500 23.2571 44.5652 -10.8179 44.5652 10.8797 46.905 -10.8179 46.905 -12.5082 GPRESSAVG: 42202500 22.1203 44.0526 -10.6278 44.0427 10.1721 45.7133 -12.3753 45.0704 -10.908 TIMING: 42202500 CPU: 32600.4, 0.00922943/step Wall: 32600.4, 0.00922943/step, 19.9907 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42202500 1876.1020 10316.3608 6856.8842 95.0297 -81420.0408 673.7665 0.0000 0.0000 24313.2064 -37288.6912 308.9754 -61601.8976 -37109.0281 311.4162 122.6190 128.1693 351119.9778 7.2095 7.1281 LDB: ============= START OF LOAD BALANCING ============== 32602.8 LDB: ============== END OF LOAD BALANCING =============== 32602.8 LDB: =============== DONE WITH MIGRATION ================ 32602.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32603.2 LDB: Largest compute 1140 load 0.043192 is 13.2% of average load 0.327463 LDB: Average compute 0.011236 is 3.4% of average load 0.327463 LDB: TIME 32603.2 LOAD: AVG 0.327463 MAX 0.355621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32603.2 LOAD: AVG 0.327463 MAX 0.355621 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32603.2 LOAD: AVG 0.327463 MAX 0.344364 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32603.2 LDB: =============== DONE WITH MIGRATION ================ 32603.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42203000 192.377 340.752 117.203 340.752 631.754 106.474 117.203 106.474 747.74 GPRESSURE: 42203000 248.801 353.342 125.675 208.887 583.329 58.3815 40.5398 95.0944 774.059 PRESSAVG: 42203000 32.2706 13.4908 -32.8096 13.4908 38.8499 50.8469 -32.8096 50.8469 11.4832 GPRESSAVG: 42203000 31.2674 14.0226 -33.1654 14.6495 37.9973 51.3533 -33.4842 51.9673 12.9219 TIMING: 42203000 CPU: 32605, 0.00923539/step Wall: 32605, 0.00923539/step, 20.0023 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42203000 1848.7838 10422.5079 6876.6686 92.6853 -81645.9554 599.7721 0.0000 0.0000 24431.6453 -37373.8923 310.4805 -61805.5376 -37197.0011 309.5557 523.9569 535.3963 349134.5319 27.5345 27.3955 PRESSURE: 42203500 409.817 137.143 -14.105 137.143 314.194 81.8104 -14.105 81.8104 273.749 GPRESSURE: 42203500 600.409 158.963 -4.54055 127.418 226.206 4.09083 -42.9748 18.6573 209.439 PRESSAVG: 42203500 -28.2068 4.26094 -43.556 4.26094 34.6818 -61.1417 -43.556 -61.1417 -42.875 GPRESSAVG: 42203500 -28.1469 3.43523 -45.0336 3.50529 34.0833 -61.9711 -43.0416 -61.2859 -45.3121 TIMING: 42203500 CPU: 32609.6, 0.00918246/step Wall: 32609.6, 0.00918246/step, 19.8864 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42203500 1874.9965 10443.7393 6860.7426 78.3661 -81778.9876 798.5168 0.0000 0.0000 24272.4939 -37450.1324 308.4580 -61722.6263 -37270.7446 308.9266 332.5866 345.3515 349571.1408 -12.1334 -13.1252 PRESSURE: 42204000 93.3694 -140.815 -167.083 -140.815 -295.217 239.14 -167.083 239.14 64.9566 GPRESSURE: 42204000 130.949 -228.322 -77.8923 16.0347 -278.435 177.836 -339.501 88.8894 83.8086 PRESSAVG: 42204000 -4.44221 25.0862 3.14234 25.0862 -12.345 -46.1165 3.14234 -46.1165 -5.02845 GPRESSAVG: 42204000 -5.34591 25.1281 3.11502 25.4757 -12.1419 -45.6689 2.01648 -46.9041 -4.35626 TIMING: 42204000 CPU: 32614.2, 0.00920609/step Wall: 32614.2, 0.00920609/step, 19.9363 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42204000 1928.3586 10456.4850 6892.3453 83.0133 -81347.0609 529.0799 0.0000 0.0000 24177.7135 -37280.0653 307.2535 -61457.7788 -37111.6822 309.4520 -45.6304 -21.2257 349917.7966 -7.2719 -7.2814 LDB: ============= START OF LOAD BALANCING ============== 32617.6 LDB: ============== END OF LOAD BALANCING =============== 32617.6 LDB: =============== DONE WITH MIGRATION ================ 32617.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32617.9 LDB: Largest compute 1536 load 0.040685 is 12.4% of average load 0.329051 LDB: Average compute 0.011289 is 3.4% of average load 0.329051 LDB: TIME 32617.9 LOAD: AVG 0.329051 MAX 0.355129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32618 LOAD: AVG 0.329051 MAX 0.355129 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32618 LOAD: AVG 0.329051 MAX 0.346325 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32618 LDB: =============== DONE WITH MIGRATION ================ 32618 Info: useSync: 1 useProxySync: 0 PRESSURE: 42204500 68.1943 6.06707 271.378 6.06707 -373.391 -408.383 271.378 -408.383 89.6445 GPRESSURE: 42204500 331.817 7.27542 181.287 23.3457 -363.655 -293.455 290.396 -432.206 -55.7188 PRESSAVG: 42204500 42.9328 62.7252 -27.7786 62.7252 -24.8219 -5.88112 -27.7786 -5.88112 -4.59336 GPRESSAVG: 42204500 43.6045 60.0167 -27.4086 64.7165 -23.5243 -5.34523 -28.604 -6.04248 -5.58837 TIMING: 42204500 CPU: 32618.8, 0.00917869/step Wall: 32618.8, 0.00917869/step, 19.8757 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42204500 1884.9369 10551.8273 6867.1032 92.1732 -81647.0526 609.1866 0.0000 0.0000 24476.0326 -37165.7927 311.0446 -61641.8254 -36994.4631 311.0731 -71.8508 -29.1856 350518.1628 4.5058 4.8306 WRITING COORDINATES TO DCD FILE AT STEP 42205000 WRITING COORDINATES TO RESTART FILE AT STEP 42205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42205000 -229.592 -158.819 216.112 -158.819 -716.454 219.711 216.112 219.711 147.313 GPRESSURE: 42205000 -279.324 -150.399 130.716 -124.758 -465.816 280.94 137.406 106.899 54.5062 PRESSAVG: 42205000 28.6157 19.9876 -6.92596 19.9876 -0.304752 -31.651 -6.92596 -31.651 25.4057 GPRESSAVG: 42205000 27.2623 18.714 -6.42388 19.7819 0.614242 -32.3939 -8.65129 -32.0017 25.6039 TIMING: 42205000 CPU: 32623.4, 0.00926631/step Wall: 32623.4, 0.00926631/step, 20.0641 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42205000 1893.3069 10450.2915 6902.4856 107.2520 -81514.7281 551.4600 0.0000 0.0000 24446.9959 -37162.9363 310.6756 -61609.9321 -36978.8937 309.7628 -266.2443 -230.2113 351258.8225 17.9056 17.8268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42205000 PRESSURE: 42205500 167.826 -26.779 -243.028 -26.779 214.29 -416.544 -243.028 -416.544 487.614 GPRESSURE: 42205500 236.804 -179.067 -49.3996 63.5914 314.249 -279.301 -309.98 -450.576 374.183 PRESSAVG: 42205500 2.89427 22.8256 -18.1764 22.8256 -22.8142 -91.906 -18.1764 -91.906 -8.79191 GPRESSAVG: 42205500 5.30589 21.9973 -17.5324 20.3652 -24.0527 -91.9239 -16.4621 -93.0927 -10.054 TIMING: 42205500 CPU: 32628.1, 0.00928536/step Wall: 32628.1, 0.00928537/step, 20.1041 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42205500 1904.4156 10400.0444 6912.8702 93.8709 -81354.4826 536.9443 0.0000 0.0000 24515.1758 -36991.1613 311.5420 -61506.3371 -36815.1023 309.6676 289.9100 308.4117 349996.0258 -9.5706 -9.6002 LDB: ============= START OF LOAD BALANCING ============== 32632.4 LDB: ============== END OF LOAD BALANCING =============== 32632.4 LDB: =============== DONE WITH MIGRATION ================ 32632.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32632.7 LDB: Largest compute 454 load 0.044763 is 13.7% of average load 0.327887 LDB: Average compute 0.011254 is 3.4% of average load 0.327887 LDB: TIME 32632.8 LOAD: AVG 0.327887 MAX 0.354229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32632.8 LOAD: AVG 0.327887 MAX 0.354229 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32632.8 LOAD: AVG 0.327887 MAX 0.345674 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32632.8 LDB: =============== DONE WITH MIGRATION ================ 32632.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42206000 -38.8864 166.203 322.612 166.203 27.3114 11.8981 322.612 11.8981 105.828 GPRESSURE: 42206000 -13.4931 237.591 393.018 298.043 186.964 147.124 409.925 -117.666 29.2912 PRESSAVG: 42206000 -54.1103 55.4642 -22.1949 55.4642 5.4812 -35.0717 -22.1949 -35.0717 1.0323 GPRESSAVG: 42206000 -55.3622 56.8316 -24.3733 54.779 4.48593 -34.998 -21.8298 -34.8187 1.89683 TIMING: 42206000 CPU: 32632.7, 0.00929722/step Wall: 32632.7, 0.00929722/step, 20.1285 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42206000 1929.0881 10430.2576 6900.4558 85.6141 -81626.1814 642.7280 0.0000 0.0000 24423.5277 -37214.5099 310.3774 -61638.0377 -37033.8596 310.2167 31.4177 67.5873 347899.9660 -15.8656 -16.3265 PRESSURE: 42206500 -51.237 161.104 -201.929 161.104 152.608 -85.8595 -201.929 -85.8595 324.034 GPRESSURE: 42206500 117.17 237.061 -110.084 269.299 41.2162 46.6258 -51.5473 -114.511 353.743 PRESSAVG: 42206500 2.01753 17.1109 -29.9525 17.1109 2.07521 -52.9499 -29.9525 -52.9499 24.204 GPRESSAVG: 42206500 3.67577 16.8103 -30.2084 16.3962 0.320463 -53.4265 -30.4999 -54.6101 24.4876 TIMING: 42206500 CPU: 32637.3, 0.00929399/step Wall: 32637.3, 0.00929399/step, 20.1202 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42206500 1908.1338 10408.4116 6880.9744 92.1939 -81271.8446 604.0662 0.0000 0.0000 24222.7598 -37155.3049 307.8260 -61378.0646 -36981.9028 310.0627 141.8015 170.7099 349340.7787 9.4322 9.4946 PRESSURE: 42207000 -60.0329 198.025 292.184 198.025 574.349 -180.175 292.184 -180.175 -389.453 GPRESSURE: 42207000 -120.581 99.3857 330.666 133.11 519.679 -132.261 431.246 -27.0465 -291.079 PRESSAVG: 42207000 -52.8277 18.1006 7.46463 18.1006 36.8563 -16.9502 7.46463 -16.9502 26.6413 GPRESSAVG: 42207000 -54.2053 19.3633 9.12063 14.3864 36.7301 -17.7143 5.46299 -15.4958 26.2544 TIMING: 42207000 CPU: 32641.9, 0.00917942/step Wall: 32641.9, 0.00917942/step, 19.8709 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42207000 1945.4875 10464.7293 6874.2044 70.9003 -81272.6055 584.4627 0.0000 0.0000 24283.8910 -37048.9303 308.6028 -61332.8214 -36869.0887 310.8632 41.6207 36.0064 350733.6809 3.5567 2.9264 LDB: ============= START OF LOAD BALANCING ============== 32647.1 LDB: ============== END OF LOAD BALANCING =============== 32647.1 LDB: =============== DONE WITH MIGRATION ================ 32647.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32647.5 LDB: Largest compute 3380 load 0.043288 is 13.2% of average load 0.328011 LDB: Average compute 0.011236 is 3.4% of average load 0.328011 LDB: TIME 32647.5 LOAD: AVG 0.328011 MAX 0.353034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32647.5 LOAD: AVG 0.328011 MAX 0.353034 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32647.5 LOAD: AVG 0.328011 MAX 0.345833 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32647.5 LDB: =============== DONE WITH MIGRATION ================ 32647.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42207500 101.973 235.992 -358.182 235.992 -385.046 -240.313 -358.182 -240.313 217.812 GPRESSURE: 42207500 37.973 322.762 -309.453 173.103 -288.39 -8.62046 -246.267 -372.184 230.543 PRESSAVG: 42207500 -9.6214 9.7599 -37.7531 9.7599 -28.7257 -64.4371 -37.7531 -64.4371 -17.7564 GPRESSAVG: 42207500 -8.99204 8.36225 -38.0013 10.6035 -28.9584 -63.0189 -36.1362 -66.1641 -17.6302 TIMING: 42207500 CPU: 32646.5, 0.00920472/step Wall: 32646.5, 0.00920472/step, 19.9244 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42207500 1938.1186 10527.5394 6885.1872 98.7136 -81322.0228 483.6575 0.0000 0.0000 24468.3795 -36920.4270 310.9474 -61388.8065 -36736.9937 310.7222 -21.7539 -6.6245 349755.4549 -18.7011 -18.5269 PRESSURE: 42208000 -269.282 -422.453 -73.3064 -422.453 -167.901 225.477 -73.3064 225.477 248.679 GPRESSURE: 42208000 -130.095 -389.386 -0.768091 -312.343 -158.698 292.869 -122.102 184.387 226.29 PRESSAVG: 42208000 -10.9415 -27.389 -54.2431 -27.389 4.70974 -42.188 -54.2431 -42.188 -17.0519 GPRESSAVG: 42208000 -10.8185 -28.5297 -54.5542 -25.8413 4.57199 -41.0642 -54.6645 -41.2115 -18.4544 TIMING: 42208000 CPU: 32651.1, 0.00915455/step Wall: 32651.1, 0.00915455/step, 19.8145 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42208000 1958.9430 10508.5258 6919.2385 92.7232 -81292.9974 612.8199 0.0000 0.0000 24556.8837 -36643.8633 312.0721 -61200.7469 -36473.1230 311.9056 -62.8349 -20.8346 351173.2359 -7.7612 -8.2336 PRESSURE: 42208500 111.808 -454.038 58.7326 -454.038 273.615 -51.3869 58.7326 -51.3869 252.453 GPRESSURE: 42208500 122.923 -283.633 49.1031 -379.883 229.658 10.5539 5.027 71.5417 322.117 PRESSAVG: 42208500 33.7275 -12.7246 -19.7751 -12.7246 -24.5339 2.18891 -19.7751 2.18891 30.3797 GPRESSAVG: 42208500 33.8689 -12.9618 -20.082 -12.4073 -24.5142 0.152683 -20.6394 1.04717 31.037 TIMING: 42208500 CPU: 32655.7, 0.00918178/step Wall: 32655.7, 0.00918178/step, 19.8722 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42208500 1934.2119 10470.9088 6813.5409 103.4360 -81511.5607 679.3219 0.0000 0.0000 24545.3046 -36964.8366 311.9249 -61510.1411 -36791.7282 312.2032 212.6252 224.8994 349462.7202 13.1911 13.4639 LDB: ============= START OF LOAD BALANCING ============== 32661.8 LDB: ============== END OF LOAD BALANCING =============== 32661.8 LDB: =============== DONE WITH MIGRATION ================ 32661.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32662.2 LDB: Largest compute 3084 load 0.042109 is 12.8% of average load 0.327958 LDB: Average compute 0.011250 is 3.4% of average load 0.327958 LDB: TIME 32662.2 LOAD: AVG 0.327958 MAX 0.351153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32662.2 LOAD: AVG 0.327958 MAX 0.351153 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32662.2 LOAD: AVG 0.327958 MAX 0.345376 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32662.2 LDB: =============== DONE WITH MIGRATION ================ 32662.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42209000 -407.706 -246.337 -22.9921 -246.337 92.1528 140.467 -22.9921 140.467 213.942 GPRESSURE: 42209000 -387.026 -124.331 -168.514 -106.413 49.9952 101.938 21.9268 -9.67601 328.416 PRESSAVG: 42209000 7.49356 -30.7707 -56.8729 -30.7707 -32.4668 7.06978 -56.8729 7.06978 -8.37325 GPRESSAVG: 42209000 6.75722 -30.8399 -56.1323 -31.5529 -34.0209 7.42307 -55.9195 5.66703 -7.48582 TIMING: 42209000 CPU: 32660.3, 0.00922437/step Wall: 32660.3, 0.00922437/step, 19.9631 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42209000 1828.9559 10360.9694 6910.6432 85.5578 -81373.0313 658.3358 0.0000 0.0000 24373.0061 -37155.5630 309.7353 -61528.5691 -36972.4050 310.5398 -33.8703 -2.8716 351772.0898 -11.1155 -11.5832 PRESSURE: 42209500 -54.1843 -327.762 9.65103 -327.762 -400.209 44.3776 9.65103 44.3776 124.492 GPRESSURE: 42209500 -91.678 -252.514 153.749 -153.035 -306.475 70.0935 -102.305 -16.8018 111.362 PRESSAVG: 42209500 41.4714 20.977 -61.3703 20.977 -33.3913 52.0066 -61.3703 52.0066 -4.02347 GPRESSAVG: 42209500 42.9321 20.9147 -60.1715 19.9263 -33.828 52.6238 -63.2639 50.6603 -2.83649 TIMING: 42209500 CPU: 32664.9, 0.00918781/step Wall: 32664.9, 0.00918781/step, 19.8827 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42209500 1912.9808 10425.0733 6888.6275 88.3869 -81613.4944 749.5812 0.0000 0.0000 24557.7151 -36991.1296 312.0826 -61548.8447 -36809.3677 309.9402 -109.9672 -95.5969 350914.7116 1.3522 2.0892 WRITING COORDINATES TO DCD FILE AT STEP 42210000 WRITING COORDINATES TO RESTART FILE AT STEP 42210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42210000 -553.944 -18.4268 -349.066 -18.4268 -315.616 159.89 -349.066 159.89 11.766 GPRESSURE: 42210000 -539.781 -33.9287 -149.016 -36.2195 -294.374 207.768 -372.697 188.06 14.9143 PRESSAVG: 42210000 64.736 3.28144 -25.9499 3.28144 -44.4429 56.9846 -25.9499 56.9846 -14.3267 GPRESSAVG: 42210000 65.4418 0.577795 -26.2555 2.92968 -43.3623 58.1865 -26.2559 54.5382 -15.5088 TIMING: 42210000 CPU: 32669.5, 0.00916761/step Wall: 32669.5, 0.00916761/step, 19.8377 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42210000 1938.8477 10402.1041 6916.1385 97.9064 -81498.3366 613.6217 0.0000 0.0000 24289.2760 -37240.4421 308.6713 -61529.7182 -37068.0654 310.4981 -285.9314 -273.0801 350243.6759 1.9888 2.1902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42210000 PRESSURE: 42210500 396.379 -54.3413 -179.827 -54.3413 -201.253 -153.915 -179.827 -153.915 142.757 GPRESSURE: 42210500 383.947 -151.161 -213.008 -12.5194 -180.333 -91.7521 -244.097 -73.0634 192.006 PRESSAVG: 42210500 30.0796 14.1568 -0.127545 14.1568 -31.6708 -25.1707 -0.127545 -25.1707 -3.41005 GPRESSAVG: 42210500 31.2942 16.633 -0.618979 13.2915 -30.8741 -23.8086 0.479073 -24.9546 -4.05862 TIMING: 42210500 CPU: 32674.1, 0.00924231/step Wall: 32674.1, 0.0092423/step, 19.998 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42210500 1934.6030 10332.1674 6903.2786 87.8494 -81684.6258 923.8897 0.0000 0.0000 24403.5460 -37099.2918 310.1234 -61502.8378 -36919.0071 309.7340 112.6275 131.8735 351330.6708 -1.6671 -1.2129 LDB: ============= START OF LOAD BALANCING ============== 32676.6 LDB: ============== END OF LOAD BALANCING =============== 32676.6 LDB: =============== DONE WITH MIGRATION ================ 32676.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32676.9 LDB: Largest compute 454 load 0.039808 is 12.2% of average load 0.327578 LDB: Average compute 0.011210 is 3.4% of average load 0.327578 LDB: TIME 32676.9 LOAD: AVG 0.327578 MAX 0.362667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32677 LOAD: AVG 0.327578 MAX 0.362667 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32677 LOAD: AVG 0.327578 MAX 0.345254 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32677 LDB: =============== DONE WITH MIGRATION ================ 32677 Info: useSync: 1 useProxySync: 0 PRESSURE: 42211000 -466.975 104.32 -222.207 104.32 -604.022 477.791 -222.207 477.791 -343.766 GPRESSURE: 42211000 -474.33 255.667 -78.7562 35.8593 -684.972 478.904 -214.527 268.539 -179.302 PRESSAVG: 42211000 -7.82679 -13.5435 -35.8644 -13.5435 -42.7383 -2.77901 -35.8644 -2.77901 -20.3647 GPRESSAVG: 42211000 -9.66407 -13.4663 -34.9716 -11.7599 -42.3785 -4.27201 -37.3126 -0.243757 -20.8286 TIMING: 42211000 CPU: 32678.7, 0.00917277/step Wall: 32678.7, 0.00917277/step, 19.8463 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42211000 1926.3752 10481.3189 6892.6945 104.4207 -81288.2743 615.1601 0.0000 0.0000 24284.7918 -36983.5131 308.6143 -61268.3049 -36801.3147 309.8871 -471.5875 -446.2014 350207.9414 -23.6433 -24.2904 PRESSURE: 42211500 140.795 93.816 -118.502 93.816 -339.602 -44.3167 -118.502 -44.3167 -356.177 GPRESSURE: 42211500 106.668 129.441 -118.036 56.4358 -275.801 -142.744 -20.2467 -26.1462 -300.123 PRESSAVG: 42211500 45.9781 -0.121331 2.68902 -0.121331 -55.58 18.8362 2.68902 18.8362 33.6946 GPRESSAVG: 42211500 45.1935 2.10114 4.24469 -1.0579 -56.1379 18.1407 3.61944 17.9964 33.8663 TIMING: 42211500 CPU: 32683.3, 0.00916326/step Wall: 32683.3, 0.00916326/step, 19.8245 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42211500 1941.2469 10343.9383 6962.0042 90.8089 -81409.0363 662.2511 0.0000 0.0000 24327.2242 -37081.5628 309.1535 -61408.7870 -36910.6845 310.0992 -184.9947 -156.4185 350141.1925 8.0309 7.6406 PRESSURE: 42212000 -115.1 149.843 -218.95 149.843 86.6408 -193.918 -218.95 -193.918 -74.793 GPRESSURE: 42212000 -223.732 53.3561 -219.737 -34.6675 191.449 -117.129 -40.385 -6.89021 -51.1904 PRESSAVG: 42212000 -22.96 22.6796 72.2484 22.6796 18.2066 -46.0777 72.2484 -46.0777 17.769 GPRESSAVG: 42212000 -22.6074 21.5318 71.1709 23.0667 18.1201 -45.2183 72.493 -48.0624 17.4607 TIMING: 42212000 CPU: 32687.9, 0.00916128/step Wall: 32687.9, 0.00916128/step, 19.8189 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42212000 1909.0650 10435.5960 6971.4501 90.7470 -81387.3958 529.4013 0.0000 0.0000 24534.9567 -36916.1798 311.7934 -61451.1364 -36737.5989 310.1132 -34.4174 -27.8243 350056.4373 4.3385 4.3245 LDB: ============= START OF LOAD BALANCING ============== 32691.2 LDB: ============== END OF LOAD BALANCING =============== 32691.2 LDB: =============== DONE WITH MIGRATION ================ 32691.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32691.6 LDB: Largest compute 1404 load 0.041326 is 12.6% of average load 0.328697 LDB: Average compute 0.011260 is 3.4% of average load 0.328697 LDB: TIME 32691.6 LOAD: AVG 0.328697 MAX 0.353019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32691.6 LOAD: AVG 0.328697 MAX 0.353019 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32691.6 LOAD: AVG 0.328697 MAX 0.346525 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32691.6 LDB: =============== DONE WITH MIGRATION ================ 32691.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42212500 -178.896 409.492 -117.966 409.492 -30.1094 337.428 -117.966 337.428 -142.809 GPRESSURE: 42212500 -134.976 450.437 54.2459 280.082 -79.3135 365.627 -119.263 52.6977 -24.1632 PRESSAVG: 42212500 -10.5424 20.4973 -6.10952 20.4973 -66.4096 6.83289 -6.10952 6.83289 -22.0349 GPRESSAVG: 42212500 -10.0789 18.5257 -5.36745 19.1565 -65.7351 7.5004 -7.80838 2.73041 -21.4978 TIMING: 42212500 CPU: 32692.4, 0.00914247/step Wall: 32692.4, 0.00914247/step, 19.7769 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42212500 1952.0500 10437.2179 6922.5626 90.3511 -81296.7758 659.7781 0.0000 0.0000 24352.8205 -36881.9956 309.4788 -61234.8161 -36702.0619 311.6435 -117.2715 -79.4843 352072.4349 -32.9956 -32.4373 PRESSURE: 42213000 230.104 156.896 324.68 156.896 -212.042 52.8729 324.68 52.8729 -117.84 GPRESSURE: 42213000 148.085 99.0152 216.461 153.652 -176.974 132.919 466.475 187.112 0.304498 PRESSAVG: 42213000 34.3303 25.4481 52.2027 25.4481 -51.9163 0.487523 52.2027 0.487523 -17.9562 GPRESSAVG: 42213000 34.1734 26.7677 51.479 25.9864 -55.4029 0.452064 52.1031 0.465858 -17.9601 TIMING: 42213000 CPU: 32697, 0.00915373/step Wall: 32697, 0.00915373/step, 19.8 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42213000 1871.0073 10441.9895 6941.5314 112.2302 -81263.1465 509.3065 0.0000 0.0000 24492.7163 -36894.3652 311.2566 -61387.0816 -36714.9882 311.2209 -33.2591 -9.5283 351412.2536 -11.8474 -13.0632 PRESSURE: 42213500 -601.957 381.07 246.764 381.07 -374.436 -35.6144 246.764 -35.6144 -1026.48 GPRESSURE: 42213500 -517.293 384.028 231.837 452.643 -416.823 -6.1957 357.316 -120.492 -1029.95 PRESSAVG: 42213500 64.9905 19.4195 -2.24677 19.4195 -31.8939 -16.0691 -2.24677 -16.0691 29.1038 GPRESSAVG: 42213500 65.2906 20.2441 -1.86025 19.8678 -32.3602 -15.794 -3.48135 -16.8163 28.9289 TIMING: 42213500 CPU: 32701.6, 0.00915951/step Wall: 32701.6, 0.00915951/step, 19.8113 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42213500 1908.6054 10558.9724 6870.2198 90.3768 -81157.8993 398.6710 0.0000 0.0000 24362.0829 -36968.9710 309.5965 -61331.0539 -36792.6144 310.9684 -667.6256 -654.6890 350046.7448 20.7335 20.6197 LDB: ============= START OF LOAD BALANCING ============== 32705.9 LDB: ============== END OF LOAD BALANCING =============== 32705.9 LDB: =============== DONE WITH MIGRATION ================ 32705.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32706.3 LDB: Largest compute 1184 load 0.045036 is 13.7% of average load 0.328580 LDB: Average compute 0.011269 is 3.4% of average load 0.328580 LDB: TIME 32706.3 LOAD: AVG 0.32858 MAX 0.357485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32706.3 LOAD: AVG 0.32858 MAX 0.357485 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32706.3 LOAD: AVG 0.32858 MAX 0.346095 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32706.3 LDB: =============== DONE WITH MIGRATION ================ 32706.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42214000 -66.8856 359.119 -47.8898 359.119 236.596 -11.1112 -47.8898 -11.1112 351.841 GPRESSURE: 42214000 -48.4206 209.677 -28.0469 235.231 247.002 -34.1224 -27.4358 17.7053 358.053 PRESSAVG: 42214000 27.5328 6.3347 8.53482 6.3347 -7.56628 -30.8416 8.53482 -30.8416 -8.34455 GPRESSAVG: 42214000 26.398 1.71985 9.08076 6.91599 -3.14514 -30.2271 9.85765 -29.9044 -9.01403 TIMING: 42214000 CPU: 32706.2, 0.00923341/step Wall: 32706.2, 0.00923341/step, 19.9698 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42214000 1889.7554 10565.3416 6920.0528 83.5674 -81433.4853 530.4384 0.0000 0.0000 24425.8005 -37018.5292 310.4063 -61444.3296 -36841.0859 310.6116 173.8505 185.5451 350106.9296 3.8740 4.7463 PRESSURE: 42214500 314.606 -282.2 135.393 -282.2 -352.613 297.414 135.393 297.414 -360.285 GPRESSURE: 42214500 171.397 -181.486 229.471 -412.992 -323.257 320.968 -73.862 220.581 -211.903 PRESSAVG: 42214500 43.5743 14.8899 11.5545 14.8899 -52.7088 58.2295 11.5545 58.2295 13.3697 GPRESSAVG: 42214500 43.3346 16.5766 10.7805 13.5947 -52.6452 60.358 9.72768 54.959 14.0363 TIMING: 42214500 CPU: 32710.8, 0.00918134/step Wall: 32710.8, 0.00918134/step, 19.8559 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42214500 1896.3203 10445.9753 6935.8521 95.9530 -81091.4738 239.7853 0.0000 0.0000 24256.5310 -37221.0569 308.2552 -61477.5878 -37031.3593 310.7077 -132.7642 -121.2544 350581.8138 1.4117 1.5752 WRITING COORDINATES TO DCD FILE AT STEP 42215000 WRITING COORDINATES TO RESTART FILE AT STEP 42215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42215000 -285.908 113.432 -44.4967 113.432 -511.963 127.33 -44.4967 127.33 -402.662 GPRESSURE: 42215000 -423.843 188.231 -101.083 153.365 -389.442 207.235 98.019 147.165 -348.484 PRESSAVG: 42215000 7.99508 1.3144 -5.55968 1.3144 -62.0994 18.9326 -5.55968 18.9326 -8.3192 GPRESSAVG: 42215000 5.77299 1.07437 -5.12179 0.99745 -60.4914 18.7658 -2.84359 20.2375 -8.41158 TIMING: 42215000 CPU: 32715.4, 0.00920543/step Wall: 32715.4, 0.00920543/step, 19.9067 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42215000 1919.6485 10394.3602 6948.0559 90.3415 -81138.8831 392.9605 0.0000 0.0000 24186.4307 -37207.0858 307.3643 -61393.5165 -37021.6005 309.3729 -400.1776 -387.2563 350481.6235 -20.8078 -21.0433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42215000 LDB: ============= START OF LOAD BALANCING ============== 32720.6 LDB: ============== END OF LOAD BALANCING =============== 32720.6 LDB: =============== DONE WITH MIGRATION ================ 32720.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32721 LDB: Largest compute 854 load 0.042879 is 13.1% of average load 0.327657 LDB: Average compute 0.011254 is 3.4% of average load 0.327657 LDB: TIME 32721 LOAD: AVG 0.327657 MAX 0.352271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32721 LOAD: AVG 0.327657 MAX 0.352271 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32721 LOAD: AVG 0.327657 MAX 0.345338 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32721 LDB: =============== DONE WITH MIGRATION ================ 32721 Info: useSync: 1 useProxySync: 0 PRESSURE: 42215500 29.148 -11.489 7.9195 -11.489 38.0663 -32.5087 7.9195 -32.5087 -26.9315 GPRESSURE: 42215500 48.2435 28.7347 7.6418 -82.8422 -75.4209 -82.0996 326.601 -72.4841 118.684 PRESSAVG: 42215500 37.4754 -0.191329 -13.4706 -0.191329 -41.2342 24.2565 -13.4706 24.2565 15.6942 GPRESSAVG: 42215500 37.6846 0.526957 -13.3906 0.213487 -44.5792 24.7635 -15.3002 23.1986 17.2057 TIMING: 42215500 CPU: 32720, 0.00919728/step Wall: 32720, 0.00919728/step, 19.8878 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42215500 1887.8552 10474.9944 6918.1127 87.5326 -81832.9850 727.7777 0.0000 0.0000 24409.3414 -37327.3709 310.1971 -61736.7123 -37155.2853 308.3570 13.4276 30.5021 350005.4233 3.9785 3.4370 PRESSURE: 42216000 -71.0939 62.0654 304.89 62.0654 13.427 -82.0393 304.89 -82.0393 -127.604 GPRESSURE: 42216000 -147.779 45.7898 364.898 -4.56515 106.218 -217.684 117.406 -96.7531 -92.4892 PRESSAVG: 42216000 2.83394 -18.4386 -5.18696 -18.4386 -10.3655 -18.9821 -5.18696 -18.9821 16.9687 GPRESSAVG: 42216000 3.39411 -19.0953 -4.27316 -17.3676 -10.4272 -21.5312 -2.65193 -17.825 16.0266 TIMING: 42216000 CPU: 32724.6, 0.00923797/step Wall: 32724.6, 0.00923797/step, 19.9745 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42216000 1915.8973 10418.0189 6960.3086 93.6997 -81900.4581 832.0443 0.0000 0.0000 24421.9256 -37258.5637 310.3570 -61680.4892 -37083.5695 309.4306 -61.7570 -44.6831 349998.8696 3.1457 2.9978 PRESSURE: 42216500 -430.55 -187.495 -31.8049 -187.495 -290.159 -61.3526 -31.8049 -61.3526 -636.143 GPRESSURE: 42216500 -422.617 -204.73 77.4086 -293.67 -436.435 -5.83886 55.6201 -26.3493 -433.018 PRESSAVG: 42216500 65.2504 0.346115 18.0041 0.346115 -41.3295 -74.1829 18.0041 -74.1829 -3.48478 GPRESSAVG: 42216500 65.1395 0.225885 19.2731 1.3897 -42.9134 -73.3826 19.1166 -73.0191 -3.47213 TIMING: 42216500 CPU: 32729.2, 0.00918653/step Wall: 32729.2, 0.00918653/step, 19.862 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42216500 1975.5950 10429.2070 6925.2649 86.7902 -81299.6920 576.2600 0.0000 0.0000 24463.6028 -36842.9721 310.8866 -61306.5749 -36665.2571 310.6370 -452.2839 -430.6900 351494.3191 6.8120 6.2513 LDB: ============= START OF LOAD BALANCING ============== 32735.3 LDB: ============== END OF LOAD BALANCING =============== 32735.3 LDB: =============== DONE WITH MIGRATION ================ 32735.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32735.7 LDB: Largest compute 454 load 0.042141 is 12.9% of average load 0.327639 LDB: Average compute 0.011207 is 3.4% of average load 0.327639 LDB: TIME 32735.7 LOAD: AVG 0.327639 MAX 0.352282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32735.7 LOAD: AVG 0.327639 MAX 0.352282 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32735.7 LOAD: AVG 0.327639 MAX 0.345358 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32735.7 LDB: =============== DONE WITH MIGRATION ================ 32735.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42217000 531.241 140.655 -388.423 140.655 860.908 -263.008 -388.423 -263.008 440.709 GPRESSURE: 42217000 612.583 289.851 -300.173 52.8218 869.446 -243.169 -329.046 -86.6205 356.182 PRESSAVG: 42217000 -18.8005 -61.9768 32.1252 -61.9768 37.5194 6.64077 32.1252 6.64077 27.3131 GPRESSAVG: 42217000 -18.9325 -62.5976 31.6896 -59.766 39.0062 7.90346 31.3081 2.60951 25.0788 TIMING: 42217000 CPU: 32733.8, 0.00920034/step Wall: 32733.8, 0.00920034/step, 19.8906 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42217000 1920.1433 10549.5754 6961.1250 80.6096 -81573.0231 817.8887 0.0000 0.0000 24117.0120 -37126.6691 306.4821 -61243.6811 -36949.6397 310.5906 610.9526 612.7371 350907.6357 15.3440 15.0508 PRESSURE: 42217500 -163.508 -193.307 210.06 -193.307 -374.89 -168.199 210.06 -168.199 420.252 GPRESSURE: 42217500 -127.361 -139.781 172.723 -112.682 -292.482 -118.577 106.783 -348.213 292.773 PRESSAVG: 42217500 5.78228 19.248 -33.0593 19.248 2.93213 -39.5145 -33.0593 -39.5145 -11.2742 GPRESSAVG: 42217500 6.11621 19.2699 -32.0354 18.086 1.907 -39.4305 -31.3259 -40.8919 -10.9398 TIMING: 42217500 CPU: 32738.4, 0.00918094/step Wall: 32738.4, 0.00918095/step, 19.8474 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42217500 1920.7750 10531.2502 6902.1807 83.8263 -81553.8299 754.4720 0.0000 0.0000 24256.9067 -37104.4190 308.2599 -61361.3258 -36923.5381 309.4207 -39.3817 -42.3566 350796.5892 -0.8533 -0.9722 PRESSURE: 42218000 -262.69 -467.83 21.9879 -467.83 55.0733 -114.563 21.9879 -114.563 72.0514 GPRESSURE: 42218000 -239.128 -264.085 48.7307 -350.016 174.436 -230.43 -134.775 -75.9251 -6.95457 PRESSAVG: 42218000 41.973 0.388112 16.2097 0.388112 -15.959 -13.2076 16.2097 -13.2076 -4.84074 GPRESSAVG: 42218000 41.8322 1.26722 16.7614 0.0406172 -15.1466 -11.8986 16.9766 -14.2396 -4.01176 TIMING: 42218000 CPU: 32743, 0.00911303/step Wall: 32743, 0.00911303/step, 19.6993 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42218000 1933.8332 10390.9259 6985.2757 80.4776 -81347.7416 643.4758 0.0000 0.0000 24481.0483 -36832.7051 311.1083 -61313.7534 -36647.8713 310.3030 -45.1883 -23.8824 351778.7604 7.0578 7.5579 PRESSURE: 42218500 37.4612 -55.3312 -51.0759 -55.3312 -594.061 64.0323 -51.0759 64.0323 -253.808 GPRESSURE: 42218500 102.583 82.004 -134.346 -150.598 -627.186 103.967 -158.21 -36.8325 -231.314 PRESSAVG: 42218500 41.4874 -9.19054 4.20282 -9.19054 -71.1442 -17.9308 4.20282 -17.9308 1.16966 GPRESSAVG: 42218500 42.8459 -10.1885 3.86356 -8.50908 -70.9097 -18.4828 4.3809 -19.7323 2.31587 TIMING: 42218500 CPU: 32747.6, 0.00919136/step Wall: 32747.6, 0.00919136/step, 19.8674 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42218500 1866.8877 10493.1272 7009.8731 98.6836 -81224.0229 452.4961 0.0000 0.0000 24624.3075 -36678.6478 312.9289 -61302.9553 -36497.8378 311.5964 -270.1361 -251.9723 350950.7958 -9.4957 -8.5826 LDB: ============= START OF LOAD BALANCING ============== 32750 LDB: ============== END OF LOAD BALANCING =============== 32750 LDB: =============== DONE WITH MIGRATION ================ 32750 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32750.4 LDB: Largest compute 3310 load 0.041983 is 12.8% of average load 0.328193 LDB: Average compute 0.011264 is 3.4% of average load 0.328193 LDB: TIME 32750.4 LOAD: AVG 0.328193 MAX 0.362071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32750.4 LOAD: AVG 0.328193 MAX 0.362071 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32750.4 LOAD: AVG 0.328193 MAX 0.345927 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32750.4 LDB: =============== DONE WITH MIGRATION ================ 32750.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42219000 525.662 24.9276 -123.402 24.9276 -154.079 -185.347 -123.402 -185.347 193.597 GPRESSURE: 42219000 431.894 77.4811 -125.952 -140.553 -36.5765 -99.5535 185.156 -272.684 216.763 PRESSAVG: 42219000 7.63042 62.4208 -36.7899 62.4208 -16.5007 -13.0632 -36.7899 -13.0632 -13.6683 GPRESSAVG: 42219000 6.52829 61.8792 -35.7642 61.1718 -16.5847 -14.7006 -35.0108 -12.3777 -13.5935 TIMING: 42219000 CPU: 32752.2, 0.00918947/step Wall: 32752.2, 0.00918947/step, 19.862 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42219000 1866.0297 10438.2839 6954.5376 87.1757 -81417.3862 702.0557 0.0000 0.0000 24393.5672 -36975.7366 309.9966 -61369.3038 -36797.0500 310.8246 188.3932 204.0269 350733.7109 -7.5128 -7.8833 PRESSURE: 42219500 55.6075 23.8343 236.571 23.8343 52.6765 260.449 236.571 260.449 -56.4605 GPRESSURE: 42219500 110.577 -101.62 93.4079 216.754 106.069 261.49 307.708 214.072 -49.7751 PRESSAVG: 42219500 9.02546 34.4835 2.10298 34.4835 -5.88524 13.279 2.10298 13.279 27.0424 GPRESSAVG: 42219500 7.48987 31.8415 1.77339 35.1211 -4.75055 12.5542 3.35338 12.2515 28.2642 TIMING: 42219500 CPU: 32756.7, 0.00917803/step Wall: 32756.7, 0.00917803/step, 19.836 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42219500 1959.3469 10474.3572 6902.8283 91.4948 -81143.8686 479.0693 0.0000 0.0000 24464.3583 -36772.4139 310.8962 -61236.7722 -36597.9615 310.0243 17.2745 55.6236 351215.0139 10.0609 10.3345 WRITING COORDINATES TO DCD FILE AT STEP 42220000 WRITING COORDINATES TO RESTART FILE AT STEP 42220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42220000 61.0193 -48.1604 347.419 -48.1604 -62.9088 -107.228 347.419 -107.228 452.958 GPRESSURE: 42220000 66.9297 -39.0577 444.906 -111.404 -30.7473 -129.555 427.171 -82.3628 420.494 PRESSAVG: 42220000 -23.6238 29.0812 -3.05079 29.0812 10.4245 26.3868 -3.05079 26.3868 -11.062 GPRESSAVG: 42220000 -24.1264 28.9073 -3.21793 29.9456 10.2416 27.7923 -4.58735 24.9942 -12.0465 TIMING: 42220000 CPU: 32761.4, 0.00923974/step Wall: 32761.4, 0.00923974/step, 19.9681 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42220000 1886.7374 10372.7103 6944.6745 84.2459 -80992.9573 384.7878 0.0000 0.0000 24410.6885 -36909.1128 310.2142 -61319.8013 -36732.7582 309.9828 150.3562 152.2255 349914.7260 -8.0871 -8.6438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42220000 LDB: ============= START OF LOAD BALANCING ============== 32764.7 LDB: ============== END OF LOAD BALANCING =============== 32764.7 LDB: =============== DONE WITH MIGRATION ================ 32764.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32765.1 LDB: Largest compute 1338 load 0.044137 is 13.4% of average load 0.328564 LDB: Average compute 0.011269 is 3.4% of average load 0.328564 LDB: TIME 32765.1 LOAD: AVG 0.328564 MAX 0.355325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32765.1 LOAD: AVG 0.328564 MAX 0.355325 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32765.1 LOAD: AVG 0.328564 MAX 0.34572 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32765.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32765.1 PRESSURE: 42220500 -167.95 40.0769 -38.9735 40.0769 209.986 -51.5658 -38.9735 -51.5658 -563.61 GPRESSURE: 42220500 -97.0689 81.4543 -8.45023 106.041 130.501 130.418 -81.5607 -100.624 -511.019 PRESSAVG: 42220500 85.8695 18.3599 -36.536 18.3599 -60.3787 37.891 -36.536 37.891 9.0592 GPRESSAVG: 42220500 85.3027 19.8484 -35.6672 18.4099 -60.7317 36.3941 -38.3108 39.7658 9.26983 TIMING: 42220500 CPU: 32766, 0.0092195/step Wall: 32766, 0.0092195/step, 19.9231 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42220500 1897.4469 10344.5591 6892.8091 93.0447 -81208.5667 677.0315 0.0000 0.0000 24539.5689 -36764.1064 311.8520 -61303.6753 -36578.0199 310.3804 -173.8579 -159.1953 352241.7107 11.5167 11.2803 PRESSURE: 42221000 7.79666 96.3405 188.835 96.3405 272.657 -138.353 188.835 -138.353 19.061 GPRESSURE: 42221000 69.8583 -19.2325 67.4051 275.813 224.548 -132.823 183.232 -280.561 80.9657 PRESSAVG: 42221000 -38.7994 53.4054 -19.2448 53.4054 2.71548 20.8759 -19.2448 20.8759 25.7467 GPRESSAVG: 42221000 -39.7113 52.2221 -19.704 55.1956 3.08107 20.1404 -21.1158 20.1094 27.8848 TIMING: 42221000 CPU: 32770.6, 0.00917659/step Wall: 32770.6, 0.00917659/step, 19.8291 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42221000 1921.1084 10502.0015 6953.2607 78.8641 -81438.0498 746.4612 0.0000 0.0000 24437.8773 -36798.4767 310.5597 -61236.3540 -36607.5264 311.2260 99.8381 125.1242 351549.9944 -3.4457 -2.9151 PRESSURE: 42221500 -377.545 -138.5 166.447 -138.5 -220.624 -54.8372 166.447 -54.8372 -364.864 GPRESSURE: 42221500 -434.4 -52.316 166.343 -99.7876 -112.778 18.5682 115.678 -36.2912 -343.969 PRESSAVG: 42221500 21.8776 -7.41605 20.4657 -7.41605 69.9945 -33.2194 20.4657 -33.2194 25.1159 GPRESSAVG: 42221500 22.0568 -8.13845 22.4971 -8.74209 70.5785 -33.1104 19.8806 -32.9922 23.9212 TIMING: 42221500 CPU: 32775.2, 0.00919567/step Wall: 32775.2, 0.00919567/step, 19.869 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42221500 1898.6555 10528.2755 6885.9511 69.2863 -81565.9290 753.4850 0.0000 0.0000 24477.2560 -36953.0196 311.0602 -61430.2756 -36781.1349 311.7929 -321.0112 -297.0489 351379.1054 38.9960 38.8522 LDB: ============= START OF LOAD BALANCING ============== 32779.5 LDB: ============== END OF LOAD BALANCING =============== 32779.5 LDB: =============== DONE WITH MIGRATION ================ 32779.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32779.8 LDB: Largest compute 454 load 0.043333 is 13.3% of average load 0.327018 LDB: Average compute 0.011222 is 3.4% of average load 0.327018 LDB: TIME 32779.8 LOAD: AVG 0.327018 MAX 0.353355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32779.8 LOAD: AVG 0.327018 MAX 0.353355 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32779.8 LOAD: AVG 0.327018 MAX 0.343901 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32779.8 LDB: =============== DONE WITH MIGRATION ================ 32779.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42222000 -128.312 166.36 194.94 166.36 29.9688 -333.172 194.94 -333.172 57.897 GPRESSURE: 42222000 -160.431 188.832 84.1494 440.227 146.422 -271.673 186.279 -395.943 36.335 PRESSAVG: 42222000 28.9186 40.0031 16.02 40.0031 -9.52308 -13.885 16.02 -13.885 -7.2527 GPRESSAVG: 42222000 29.939 39.4263 14.0178 39.8149 -8.54269 -13.4344 16.5584 -14.0076 -7.76151 TIMING: 42222000 CPU: 32779.8, 0.00917985/step Wall: 32779.8, 0.00917985/step, 19.8336 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42222000 1911.9004 10370.2600 6915.2873 97.4813 -81335.1201 405.4465 0.0000 0.0000 24506.0361 -37128.7085 311.4259 -61634.7445 -36940.7452 310.2113 -13.4821 7.4421 349649.4211 4.0476 4.5449 PRESSURE: 42222500 215.56 144.817 39.1195 144.817 -212.789 24.9132 39.1195 24.9132 -522.047 GPRESSURE: 42222500 177.421 249.553 42.9357 151.977 -343.313 -31.3603 21.167 -81.003 -283.374 PRESSAVG: 42222500 8.21678 36.7201 34.6667 36.7201 -39.666 -27.1743 34.6667 -27.1743 7.55257 GPRESSAVG: 42222500 5.90044 36.9695 36.8371 36.0324 -40.4069 -26.5317 33.9828 -25.9934 9.75501 TIMING: 42222500 CPU: 32784.3, 0.00918762/step Wall: 32784.3, 0.00918762/step, 19.8491 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42222500 1893.8711 10498.6420 6891.7020 92.8839 -81375.2123 693.2791 0.0000 0.0000 24335.4977 -36969.3365 309.2587 -61304.8342 -36790.8640 310.6327 -173.0921 -149.7555 352319.9244 -7.9656 -8.2505 PRESSURE: 42223000 -48.7385 135.552 68.3874 135.552 -680.405 275.238 68.3874 275.238 -349.895 GPRESSURE: 42223000 50.8234 54.4467 73.9915 210.156 -575.969 249.086 29.5175 388.682 -448.814 PRESSAVG: 42223000 58.5492 4.31201 70.7984 4.31201 -57.5145 -60.9359 70.7984 -60.9359 2.24719 GPRESSAVG: 42223000 57.4294 4.36732 70.2533 1.73032 -56.7603 -60.507 72.9205 -58.0865 2.3444 TIMING: 42223000 CPU: 32788.9, 0.00919637/step Wall: 32788.9, 0.00919637/step, 19.8667 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42223000 1947.3810 10335.6586 6927.1646 95.1353 -81222.6754 445.3264 0.0000 0.0000 24552.4020 -36919.6076 312.0151 -61472.0096 -36748.9803 310.9840 -359.6794 -324.6531 350974.3290 1.0940 1.0045 LDB: ============= START OF LOAD BALANCING ============== 32794.2 LDB: ============== END OF LOAD BALANCING =============== 32794.2 LDB: =============== DONE WITH MIGRATION ================ 32794.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32794.5 LDB: Largest compute 3084 load 0.041545 is 12.7% of average load 0.328121 LDB: Average compute 0.011227 is 3.4% of average load 0.328121 LDB: TIME 32794.5 LOAD: AVG 0.328121 MAX 0.359063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32794.5 LOAD: AVG 0.328121 MAX 0.359063 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32794.5 LOAD: AVG 0.328121 MAX 0.345255 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32794.5 LDB: =============== DONE WITH MIGRATION ================ 32794.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42223500 331.371 80.2117 137.797 80.2117 262.857 -313.419 137.797 -313.419 186.101 GPRESSURE: 42223500 97.2493 195.504 246.02 96.6489 396.678 -359.135 10.8286 -257.77 285.425 PRESSAVG: 42223500 19.1816 15.9484 52.8595 15.9484 -22.8321 -1.00863 52.8595 -1.00863 13.4946 GPRESSAVG: 42223500 17.5673 14.9683 53.647 15.6668 -22.2505 -1.93644 51.3614 0.694567 14.6778 TIMING: 42223500 CPU: 32793.6, 0.00924132/step Wall: 32793.6, 0.00924131/step, 19.9625 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42223500 1896.2348 10521.2295 6893.0026 92.7916 -81621.8817 702.9437 0.0000 0.0000 24641.4756 -36874.2039 313.1471 -61515.6795 -36696.1928 311.4115 260.1098 259.7841 349713.3294 3.2813 3.3315 PRESSURE: 42224000 -267.072 25.6737 137.599 25.6737 -387.728 116.071 137.599 116.071 374.071 GPRESSURE: 42224000 -387.556 5.31452 16.0317 130.981 -234.579 62.9478 118.057 158.714 348.548 PRESSAVG: 42224000 -1.8358 55.8442 21.2117 55.8442 11.1593 24.7578 21.2117 24.7578 -5.07942 GPRESSAVG: 42224000 -1.75353 56.8434 21.5094 56.3598 10.4134 25.9978 21.6106 24.4942 -4.9323 TIMING: 42224000 CPU: 32798.1, 0.0091691/step Wall: 32798.1, 0.0091691/step, 19.8053 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42224000 1926.3327 10589.9734 6940.6864 104.9264 -81156.4846 509.7780 0.0000 0.0000 24292.4907 -36792.2971 308.7121 -61084.7877 -36617.1819 311.0809 -93.5765 -91.1960 350730.9552 1.4147 1.2425 PRESSURE: 42224500 453.391 254.853 51.5476 254.853 405.598 -251.812 51.5476 -251.812 -20.4575 GPRESSURE: 42224500 441.873 105.858 101.933 255.078 286.865 -286.148 57.4499 -193.574 140.533 PRESSAVG: 42224500 -68.8693 110.245 -42.756 110.245 13.5136 -0.248071 -42.756 -0.248071 -9.33381 GPRESSAVG: 42224500 -66.9008 108.095 -41.7287 110.014 10.7939 0.888351 -43.5158 -2.87303 -8.26985 TIMING: 42224500 CPU: 32802.8, 0.00921134/step Wall: 32802.8, 0.00921134/step, 19.8952 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42224500 1897.7155 10485.0241 6932.1363 82.5470 -81802.5256 941.6473 0.0000 0.0000 24654.6417 -36808.8137 313.3144 -61463.4554 -36623.1420 311.3971 279.5106 289.7568 350541.4773 -21.5632 -21.4589 LDB: ============= START OF LOAD BALANCING ============== 32808.9 LDB: ============== END OF LOAD BALANCING =============== 32808.9 LDB: =============== DONE WITH MIGRATION ================ 32808.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32809.3 LDB: Largest compute 3084 load 0.046682 is 14.2% of average load 0.327707 LDB: Average compute 0.011228 is 3.4% of average load 0.327707 LDB: TIME 32809.3 LOAD: AVG 0.327707 MAX 0.352809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32809.3 LOAD: AVG 0.327707 MAX 0.352809 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32809.3 LOAD: AVG 0.327707 MAX 0.345215 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32809.3 LDB: =============== DONE WITH MIGRATION ================ 32809.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42225000 WRITING COORDINATES TO RESTART FILE AT STEP 42225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42225000 -117.144 15.8706 -226.37 15.8706 -146.313 202.203 -226.37 202.203 157.176 GPRESSURE: 42225000 -15.9203 -60.2332 -202.375 -25.6567 -201.486 -93.8424 -318.243 324.093 96.1767 PRESSAVG: 42225000 -19.0251 9.81185 -13.3879 9.81185 28.3438 15.8721 -13.3879 15.8721 15.2675 GPRESSAVG: 42225000 -19.8408 9.60712 -13.1703 7.86624 28.1084 15.7762 -13.7409 15.066 14.9693 TIMING: 42225000 CPU: 32807.4, 0.00927765/step Wall: 32807.4, 0.00927765/step, 20.0371 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42225000 1918.8037 10561.2786 6931.2229 101.9422 -81591.7795 661.5237 0.0000 0.0000 24526.7179 -36890.2906 311.6887 -61417.0085 -36706.3208 310.9045 -35.4271 -40.4099 351494.2189 8.1954 7.7456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42225000 PRESSURE: 42225500 -224.934 49.9753 -91.4668 49.9753 -227.223 -226.733 -91.4668 -226.733 -46.9111 GPRESSURE: 42225500 -277.623 -56.206 -118.893 147.626 -106.297 -78.8594 -137.293 -264.97 -51.6983 PRESSAVG: 42225500 9.41597 -56.8254 10.4465 -56.8254 -59.0156 -0.0435923 10.4465 -0.0435923 6.63832 GPRESSAVG: 42225500 8.23809 -59.0662 11.9567 -56.3802 -59.7906 0.8333 9.99531 -0.888973 8.02332 TIMING: 42225500 CPU: 32812, 0.00923945/step Wall: 32812, 0.00923945/step, 19.9534 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42225500 1951.0009 10496.8727 6905.0901 94.7236 -81367.1029 601.5885 0.0000 0.0000 24457.5833 -36860.2438 310.8102 -61317.8271 -36687.4925 311.1832 -166.3559 -145.2061 349814.8749 -14.3205 -14.5097 PRESSURE: 42226000 243.874 -260.227 -120.596 -260.227 -153.892 280.017 -120.596 280.017 -161.225 GPRESSURE: 42226000 184.207 -345.896 -58.9602 -435.383 -16.0556 280.11 -278.282 95.6773 -185.773 PRESSAVG: 42226000 16.1036 -16.0751 11.2933 -16.0751 -11.191 25.483 11.2933 25.483 7.87983 GPRESSAVG: 42226000 16.3887 -15.5607 12.9389 -16.4643 -10.5964 21.8392 10.3244 27.4781 6.48941 TIMING: 42226000 CPU: 32816.6, 0.00922486/step Wall: 32816.6, 0.00922486/step, 19.9206 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42226000 1913.0667 10603.7196 6908.6646 92.7322 -81303.0032 510.7470 0.0000 0.0000 24546.6786 -36727.3944 311.9424 -61274.0730 -36544.2471 311.2230 -23.7477 -5.8738 350191.0669 4.2641 4.0939 PRESSURE: 42226500 644.494 -27.1476 -265.507 -27.1476 210.449 -108.923 -265.507 -108.923 82.2187 GPRESSURE: 42226500 489.916 -27.5237 -188.178 79.2997 348.791 -188.578 -323.589 32.7888 117.532 PRESSAVG: 42226500 3.13852 55.4851 -22.1275 55.4851 18.521 10.4316 -22.1275 10.4316 -15.428 GPRESSAVG: 42226500 4.54019 55.2901 -22.4788 55.3795 17.3348 9.25427 -21.3599 10.8638 -15.2835 TIMING: 42226500 CPU: 32821.2, 0.00923232/step Wall: 32821.2, 0.00923232/step, 19.9354 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42226500 1903.0383 10492.2782 6902.6533 100.2510 -81403.8173 587.6478 0.0000 0.0000 24584.9737 -36832.9749 312.4290 -61417.9485 -36658.3544 311.6494 312.3874 318.7463 349541.1405 2.0772 2.1971 LDB: ============= START OF LOAD BALANCING ============== 32823.7 LDB: ============== END OF LOAD BALANCING =============== 32823.7 LDB: =============== DONE WITH MIGRATION ================ 32823.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32824.1 LDB: Largest compute 3084 load 0.043462 is 13.2% of average load 0.329541 LDB: Average compute 0.011315 is 3.4% of average load 0.329541 LDB: TIME 32824.1 LOAD: AVG 0.329541 MAX 0.358395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32824.1 LOAD: AVG 0.329541 MAX 0.358395 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32824.1 LOAD: AVG 0.329541 MAX 0.347425 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32824.1 LDB: =============== DONE WITH MIGRATION ================ 32824.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42227000 32.1657 83.8733 -190.974 83.8733 -147.848 -79.0775 -190.974 -79.0775 661.986 GPRESSURE: 42227000 12.863 116.978 -82.3661 82.6635 -144.174 -40.8669 -290.278 14.5965 699.023 PRESSAVG: 42227000 38.0838 22.1709 -14.9882 22.1709 32.2881 -43.4297 -14.9882 -43.4297 35.4442 GPRESSAVG: 42227000 39.5435 21.0173 -16.3175 21.6015 31.5052 -43.1878 -14.7899 -43.4437 34.7788 TIMING: 42227000 CPU: 32825.9, 0.00924104/step Wall: 32825.9, 0.00924104/step, 19.9529 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42227000 1935.3177 10498.1627 6909.3575 95.2419 -81322.2967 626.8112 0.0000 0.0000 24145.3237 -37112.0821 306.8419 -61257.4058 -36940.2536 311.7192 182.1011 189.2375 350311.6712 35.2720 35.2758 PRESSURE: 42227500 -250.022 -115.285 -5.3626 -115.285 -146.906 146.531 -5.3626 146.531 -122.344 GPRESSURE: 42227500 -202.836 -185.705 79.4839 -12.3172 -247.038 182.223 -5.1339 184.402 -11.3594 PRESSAVG: 42227500 19.3361 12.5625 32.7514 12.5625 -64.5054 -48.7289 32.7514 -48.7289 2.23067 GPRESSAVG: 42227500 19.672 14.4683 33.4047 12.7306 -65.3303 -49.9859 32.0179 -48.0278 2.82868 TIMING: 42227500 CPU: 32830.5, 0.00920657/step Wall: 32830.5, 0.00920657/step, 19.8772 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42227500 1918.5732 10549.7081 6950.7086 81.7925 -81350.7025 525.2382 0.0000 0.0000 24374.2869 -36950.3950 309.7516 -61324.6819 -36780.5028 310.2616 -173.0907 -153.7445 351340.4596 -14.3129 -14.2766 PRESSURE: 42228000 78.3942 25.4387 -244.466 25.4387 296.002 122.332 -244.466 122.332 253.32 GPRESSURE: 42228000 269.966 -89.2799 -245.49 -71.1064 293.705 281.175 -156.136 25.9618 109.529 PRESSAVG: 42228000 74.0237 25.8165 -13.4 25.8165 14.4893 35.0955 -13.4 35.0955 25.8678 GPRESSAVG: 42228000 73.6366 26.9771 -11.7641 23.1411 13.5339 35.0725 -12.8537 36.2157 28.7945 TIMING: 42228000 CPU: 32835.1, 0.00919029/step Wall: 32835.1, 0.00919029/step, 19.8408 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42228000 1886.6049 10368.9568 6940.6236 90.4950 -81556.7988 648.5704 0.0000 0.0000 24463.4846 -37158.0636 310.8851 -61621.5482 -36988.0846 310.0097 209.2385 224.4001 348987.9218 38.1269 38.6550 LDB: ============= START OF LOAD BALANCING ============== 32838.4 LDB: ============== END OF LOAD BALANCING =============== 32838.4 LDB: =============== DONE WITH MIGRATION ================ 32838.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32838.8 LDB: Largest compute 1140 load 0.041481 is 12.6% of average load 0.328632 LDB: Average compute 0.011278 is 3.4% of average load 0.328632 LDB: TIME 32838.8 LOAD: AVG 0.328632 MAX 0.351463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32838.8 LOAD: AVG 0.328632 MAX 0.351463 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32838.8 LOAD: AVG 0.328632 MAX 0.346351 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32838.8 LDB: =============== DONE WITH MIGRATION ================ 32838.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42228500 108.15 -114.873 104.504 -114.873 261.65 -502.241 104.504 -502.241 -272.763 GPRESSURE: 42228500 172.122 -42.2557 262.832 -28.8422 300.937 -542.113 0.149086 -461.551 -311.858 PRESSAVG: 42228500 29.2232 -44.2725 -31.6352 -44.2725 40.8977 -62.7574 -31.6352 -62.7574 -11.7798 GPRESSAVG: 42228500 29.2277 -46.4177 -32.5403 -43.6055 42.5221 -64.2497 -35.1454 -63.058 -12.0172 TIMING: 42228500 CPU: 32839.7, 0.00921882/step Wall: 32839.7, 0.00921882/step, 19.9011 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42228500 1917.0116 10406.3366 6868.0232 89.6438 -81494.1609 629.6282 0.0000 0.0000 24063.6564 -37519.8611 305.8041 -61583.5175 -37344.0980 309.6510 32.3458 53.7336 348881.3298 19.4470 19.9109 PRESSURE: 42229000 772.689 -562.135 347.465 -562.135 544.802 244.726 347.465 244.726 38.1325 GPRESSURE: 42229000 732.35 -284.918 84.9551 -469.474 605.218 199.288 449.642 191.254 81.4685 PRESSAVG: 42229000 53.135 34.3736 -1.02336 34.3736 -5.90038 -15.268 -1.02336 -15.268 -8.41019 GPRESSAVG: 42229000 54.2919 32.6657 -1.85922 36.2382 -6.71322 -15.1013 1.54691 -14.8799 -9.16626 TIMING: 42229000 CPU: 32844.3, 0.00925207/step Wall: 32844.3, 0.00925207/step, 19.9716 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42229000 1881.4007 10429.1336 6860.2130 98.4314 -81980.8280 943.6717 0.0000 0.0000 24445.3706 -37322.6070 310.6550 -61767.9775 -37148.0632 308.1484 451.8747 473.0122 348792.6054 12.9415 12.8041 PRESSURE: 42229500 -525.463 -27.4948 112.114 -27.4948 321.665 271.424 112.114 271.424 -145.056 GPRESSURE: 42229500 -542.575 50.7893 66.926 117.88 388.075 243.329 258.03 381.574 -167.861 PRESSAVG: 42229500 10.0551 -4.08473 55.2544 -4.08473 -23.4825 -5.20247 55.2544 -5.20247 5.48396 GPRESSAVG: 42229500 9.19693 -3.95674 54.4588 -4.90274 -22.6148 -6.34781 55.7008 -4.19393 4.53223 TIMING: 42229500 CPU: 32848.9, 0.00925282/step Wall: 32848.9, 0.00925282/step, 19.9719 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42229500 1860.4136 10476.5337 6862.2906 93.3158 -81662.2501 619.2995 0.0000 0.0000 24427.9556 -37322.4413 310.4336 -61750.3969 -37140.6352 308.9859 -116.2850 -107.4538 350806.0138 -2.6478 -2.9619 LDB: ============= START OF LOAD BALANCING ============== 32853.2 LDB: ============== END OF LOAD BALANCING =============== 32853.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32853.2 LDB: ============= START OF LOAD BALANCING ============== 32853.6 LDB: Largest compute 3084 load 0.043838 is 13.4% of average load 0.328068 LDB: Average compute 0.011247 is 3.4% of average load 0.328068 LDB: TIME 32853.6 LOAD: AVG 0.328068 MAX 0.356523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32853.6 LOAD: AVG 0.328068 MAX 0.356523 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32853.6 LOAD: AVG 0.328068 MAX 0.345585 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32853.6 LDB: =============== DONE WITH MIGRATION ================ 32853.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42230000 WRITING COORDINATES TO RESTART FILE AT STEP 42230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42230000 -390.047 -163.399 -604.281 -163.399 -483.682 47.2215 -604.281 47.2215 378.144 GPRESSURE: 42230000 -458.303 -255.936 -471.843 -70.7292 -384.547 -4.1559 -433.429 145.136 361.564 PRESSAVG: 42230000 -17.6101 -12.8593 27.3186 -12.8593 -19.8415 16.023 27.3186 16.023 -5.58824 GPRESSAVG: 42230000 -17.6667 -13.5094 26.9086 -12.1035 -19.227 16.8489 26.404 16.1107 -3.89385 TIMING: 42230000 CPU: 32853.6, 0.00930118/step Wall: 32853.6, 0.00930119/step, 20.0751 hours remaining, 3895.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42230000 1879.4973 10392.7682 6861.9537 87.9667 -81375.5888 550.2741 0.0000 0.0000 24369.7760 -37233.3529 309.6943 -61603.1288 -37068.1220 309.5779 -165.1953 -160.4285 349030.6719 -14.3466 -13.5959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42230000 PRESSURE: 42230500 9.47242 -404.137 -22.9529 -404.137 108.326 19.2231 -22.9529 19.2231 227.365 GPRESSURE: 42230500 141.512 -389.884 -82.8611 -288.33 95.2186 173.138 -146.754 -124.801 173.009 PRESSAVG: 42230500 4.82539 -4.34142 -17.5426 -4.34142 23.8378 -13.3487 -17.5426 -13.3487 3.42693 GPRESSAVG: 42230500 7.77877 -3.50159 -15.9634 -5.02459 23.7 -12.7793 -17.6868 -15.1612 1.59793 TIMING: 42230500 CPU: 32858.2, 0.0092429/step Wall: 32858.2, 0.0092429/step, 19.948 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42230500 1961.4631 10427.9824 6921.1168 82.2977 -81610.3816 627.9576 0.0000 0.0000 24225.4180 -37364.1460 307.8598 -61589.5640 -37187.6034 308.8924 115.0547 136.5799 349361.2511 10.6967 11.0256 PRESSURE: 42231000 592.104 -405.233 -92.0841 -405.233 112.955 -283.91 -92.0841 -283.91 27.3331 GPRESSURE: 42231000 688.498 -472.62 -44.2519 -292.794 -16.0562 -362.692 -71.5596 -153.149 90.1358 PRESSAVG: 42231000 15.0737 7.77702 24.1852 7.77702 57.9821 31.1596 24.1852 31.1596 10.2694 GPRESSAVG: 42231000 12.4902 8.4914 27.0501 6.06231 56.8621 31.5526 23.4525 34.013 11.0452 TIMING: 42231000 CPU: 32862.8, 0.00922589/step Wall: 32862.8, 0.00922589/step, 19.91 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42231000 1917.6177 10433.8919 6914.1120 92.9585 -82080.7538 869.5216 0.0000 0.0000 24395.4885 -37457.1638 310.0210 -61852.6522 -37278.8258 308.7494 244.1308 254.1927 349304.8170 27.7751 26.7992 LDB: ============= START OF LOAD BALANCING ============== 32868 LDB: ============== END OF LOAD BALANCING =============== 32868 LDB: =============== DONE WITH MIGRATION ================ 32868 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32868.4 LDB: Largest compute 1338 load 0.043004 is 13.1% of average load 0.327888 LDB: Average compute 0.011241 is 3.4% of average load 0.327888 LDB: TIME 32868.4 LOAD: AVG 0.327888 MAX 0.348208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32868.4 LOAD: AVG 0.327888 MAX 0.348208 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32868.4 LOAD: AVG 0.327888 MAX 0.345708 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32868.4 LDB: =============== DONE WITH MIGRATION ================ 32868.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42231500 416.315 66.4857 -471.563 66.4857 150.007 -152.432 -471.563 -152.432 607.874 GPRESSURE: 42231500 370.411 31.5707 -507.327 108.801 179.765 69.2571 -496.564 -60.8846 682.181 PRESSAVG: 42231500 6.82539 -1.48519 46.7309 -1.48519 16.8905 -24.5196 46.7309 -24.5196 11.0879 GPRESSAVG: 42231500 6.23884 -2.9716 44.7466 -0.265118 18.726 -23.232 47.0259 -23.2386 12.8826 TIMING: 42231500 CPU: 32867.4, 0.00922535/step Wall: 32867.4, 0.00922535/step, 19.9075 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42231500 1880.4270 10298.9011 6895.1708 88.6804 -81693.7278 870.9034 0.0000 0.0000 24470.9866 -37188.6586 310.9805 -61659.6452 -37009.3930 309.0448 391.3989 410.7857 349239.5358 11.6013 12.6158 PRESSURE: 42232000 -396.712 -251.662 -12.7809 -251.662 -352.516 321.505 -12.7809 321.505 -262.451 GPRESSURE: 42232000 -240.769 -146.559 -59.2461 -220.885 -427.419 204.698 -158.672 -21.8412 -311.798 PRESSAVG: 42232000 97.8839 22.3748 1.36648 22.3748 -12.0503 21.832 1.36648 21.832 3.32396 GPRESSAVG: 42232000 99.0356 24.2636 3.36029 21.731 -12.467 20.5836 -0.515979 22.4547 4.48916 TIMING: 42232000 CPU: 32872, 0.0092054/step Wall: 32872, 0.0092054/step, 19.8632 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42232000 1891.2043 10411.8634 6912.0850 89.7540 -81277.3203 530.8821 0.0000 0.0000 24418.4004 -37023.1310 310.3122 -61441.5314 -36840.3937 309.4434 -337.2262 -326.6619 351405.6566 29.7192 30.3526 PRESSURE: 42232500 176.223 -119.337 -275.09 -119.337 -490.366 -17.5284 -275.09 -17.5284 -271.066 GPRESSURE: 42232500 82.5602 -13.3429 -301.358 -100.698 -274.044 -13.6804 -406.895 113.479 -240.168 PRESSAVG: 42232500 59.8278 33.6581 8.22522 33.6581 9.41511 75.2335 8.22522 75.2335 -10.4293 GPRESSAVG: 42232500 58.6324 32.7659 6.80853 34.1177 9.06585 75.8842 8.02216 75.3887 -11.0243 TIMING: 42232500 CPU: 32876.6, 0.00917721/step Wall: 32876.6, 0.00917721/step, 19.8011 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42232500 1951.1516 10417.4391 6917.8896 89.5314 -81484.1019 689.3542 0.0000 0.0000 24437.9832 -36980.7526 310.5611 -61418.7359 -36793.1816 309.9227 -195.0697 -143.8841 350202.1075 19.6046 18.8913 LDB: ============= START OF LOAD BALANCING ============== 32882.7 LDB: ============== END OF LOAD BALANCING =============== 32882.7 LDB: =============== DONE WITH MIGRATION ================ 32882.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32883.1 LDB: Largest compute 1338 load 0.041879 is 12.7% of average load 0.329013 LDB: Average compute 0.011268 is 3.4% of average load 0.329013 LDB: TIME 32883.1 LOAD: AVG 0.329013 MAX 0.3518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32883.1 LOAD: AVG 0.329013 MAX 0.3518 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32883.1 LOAD: AVG 0.329013 MAX 0.346771 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32883.1 LDB: =============== DONE WITH MIGRATION ================ 32883.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42233000 218.393 44.5173 -164.676 44.5173 667.679 -15.0342 -164.676 -15.0342 698.301 GPRESSURE: 42233000 242.743 152.552 -212.852 160.671 596.917 -102.216 14.9574 -111.936 767.009 PRESSAVG: 42233000 56.5684 52.9251 -17.9671 52.9251 -77.7378 -10.74 -17.9671 -10.74 1.34048 GPRESSAVG: 42233000 56.5794 52.7465 -17.4199 53.888 -78.3858 -11.8852 -19.1543 -10.6169 1.47458 TIMING: 42233000 CPU: 32881.2, 0.00921078/step Wall: 32881.2, 0.00921078/step, 19.8723 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42233000 1899.2023 10409.3437 6907.0394 89.9060 -81431.4505 584.2230 0.0000 0.0000 24647.5396 -36894.1965 313.2241 -61541.7361 -36703.8020 311.1944 528.1244 535.5563 350235.1309 -6.6097 -6.7773 PRESSURE: 42233500 122.149 111.108 -11.3854 111.108 358.643 30.1744 -11.3854 30.1744 -162.877 GPRESSURE: 42233500 211.947 -79.2885 -55.4446 126.346 317.276 144.022 -76.2978 -25.7361 -105.85 PRESSAVG: 42233500 51.8451 2.59866 -15.093 2.59866 -19.0725 -21.0211 -15.093 -21.0211 5.1925 GPRESSAVG: 42233500 51.9146 3.27701 -16.9064 2.30167 -18.4216 -19.8258 -14.5971 -22.4335 6.12756 TIMING: 42233500 CPU: 32885.8, 0.0091683/step Wall: 32885.8, 0.0091683/step, 19.7793 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42233500 1929.5909 10433.1421 6987.8474 89.9208 -81592.7409 722.5942 0.0000 0.0000 24266.8412 -37162.8042 308.3862 -61429.6454 -36985.8426 311.3467 105.9719 141.1243 349943.7499 12.6550 13.2069 PRESSURE: 42234000 -24.8709 -99.2177 79.6931 -99.2177 339.25 23.0749 79.6931 23.0749 -329.776 GPRESSURE: 42234000 19.2774 -99.096 -60.4696 -200.97 288.921 23.9295 264.009 31.4901 -206.889 PRESSAVG: 42234000 24.1064 56.8665 57.6305 56.8665 -10.7617 16.5318 57.6305 16.5318 -8.05643 GPRESSAVG: 42234000 22.4759 56.7978 57.8672 56.921 -11.7462 14.2033 58.3549 16.211 -6.91229 TIMING: 42234000 CPU: 32890.4, 0.0091969/step Wall: 32890.4, 0.0091969/step, 19.8397 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42234000 1931.5168 10416.4023 6865.2123 93.4429 -81558.2902 781.2373 0.0000 0.0000 24399.4513 -37071.0274 310.0714 -61470.4786 -36893.5234 309.7871 -5.1322 33.7699 350436.0184 1.7627 1.2725 PRESSURE: 42234500 -247.732 56.0615 -36.4337 56.0615 172.191 -92.9823 -36.4337 -92.9823 53.3715 GPRESSURE: 42234500 -316.54 -258.078 -117.635 140.533 176.047 -169.9 95.2005 -104.19 187.611 PRESSAVG: 42234500 -7.40434 6.27821 52.0815 6.27821 -16.7725 0.191288 52.0815 0.191288 -9.00276 GPRESSAVG: 42234500 -6.45807 4.94392 52.3244 5.34052 -16.3862 0.291409 52.8632 -1.71008 -9.70939 TIMING: 42234500 CPU: 32895, 0.00923787/step Wall: 32895, 0.00923787/step, 19.9269 hours remaining, 3895.394531 MB of memory in use. ENERGY: 42234500 1880.4571 10413.9263 6964.0340 98.5622 -81388.1343 578.2131 0.0000 0.0000 24379.8093 -37073.1322 309.8218 -61452.9416 -36884.1486 310.2662 -7.3899 15.7059 350115.2248 -11.0599 -10.8512 LDB: ============= START OF LOAD BALANCING ============== 32897.5 LDB: ============== END OF LOAD BALANCING =============== 32897.5 LDB: =============== DONE WITH MIGRATION ================ 32897.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32897.9 LDB: Largest compute 3083 load 0.044310 is 13.5% of average load 0.329120 LDB: Average compute 0.011276 is 3.4% of average load 0.329120 LDB: TIME 32897.9 LOAD: AVG 0.32912 MAX 0.355963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3895.39 MB LDB: TIME 32897.9 LOAD: AVG 0.32912 MAX 0.355963 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: TIME 32897.9 LOAD: AVG 0.32912 MAX 0.346911 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3895.39 MB LDB: ============== END OF LOAD BALANCING =============== 32897.9 LDB: =============== DONE WITH MIGRATION ================ 32897.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42235000 WRITING COORDINATES TO RESTART FILE AT STEP 42235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42235000 -49.2024 354.699 180.977 354.699 -83.626 -101.393 180.977 -101.393 -457.347 GPRESSURE: 42235000 -91.0052 332.275 140.461 463.472 6.7281 81.0141 199.307 -9.47151 -440.821 PRESSAVG: 42235000 11.4201 -6.17848 96.0045 -6.17848 -4.3341 75.1926 96.0045 75.1926 -19.8022 GPRESSAVG: 42235000 9.58315 -7.41317 98.0006 -6.90555 -4.6961 76.3475 93.3413 75.0047 -21.458 TIMING: 42235000 CPU: 32899.7, 0.00930041/step Wall: 32899.7, 0.0093004/step, 20.0605 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42235000 1916.9995 10457.3823 6949.8319 80.9373 -81208.2021 501.9424 0.0000 0.0000 24366.1814 -36934.9273 309.6486 -61301.1087 -36757.1968 310.0093 -196.7250 -175.0325 349445.3559 -4.2387 -5.5236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42235000 PRESSURE: 42235500 254.19 158.555 -27.2617 158.555 296.678 167.847 -27.2617 167.847 354.271 GPRESSURE: 42235500 318.342 4.3271 75.7683 146.044 254.645 120.24 -189.121 79.4598 432.503 PRESSAVG: 42235500 46.2585 -1.25122 33.8428 -1.25122 -6.45794 39.5478 33.8428 39.5478 -5.61025 GPRESSAVG: 42235500 46.9539 0.716825 33.9328 -1.7583 -6.48032 38.521 34.5806 41.8472 -6.8666 TIMING: 42235500 CPU: 32904.3, 0.00923828/step Wall: 32904.3, 0.00923828/step, 19.9252 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42235500 1880.4312 10441.7481 6881.4278 91.0483 -81466.6587 544.9689 0.0000 0.0000 24495.7319 -37131.3024 311.2949 -61627.0343 -36947.7036 310.5745 301.7131 335.1633 349598.2222 11.3968 11.2023 PRESSURE: 42236000 -92.1965 121.583 -265.677 121.583 373.416 -175.69 -265.677 -175.69 46.1481 GPRESSURE: 42236000 -28.1957 3.98021 -203.944 186.364 337.724 -285.63 -204.283 -153.615 50.8314 PRESSAVG: 42236000 32.029 -14.4952 -23.0541 -14.4952 -47.9671 59.379 -23.0541 59.379 -9.37835 GPRESSAVG: 42236000 32.4489 -13.2246 -23.6223 -11.7993 -47.1387 60.2206 -23.1742 58.2788 -8.92466 TIMING: 42236000 CPU: 32908.9, 0.00921783/step Wall: 32908.9, 0.00921783/step, 19.8798 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42236000 1915.1551 10322.8936 6885.8754 93.0808 -81419.3293 633.7774 0.0000 0.0000 24371.0590 -37197.4881 309.7106 -61568.5471 -37019.4139 309.8185 109.1225 120.1201 350517.9285 -8.4388 -7.8715 LDB: ============= START OF LOAD BALANCING ============== 32912.3 LDB: ============== END OF LOAD BALANCING =============== 32912.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32912.3 LDB: ============= START OF LOAD BALANCING ============== 32912.6 LDB: Largest compute 3083 load 0.044028 is 13.4% of average load 0.327487 LDB: Average compute 0.011207 is 3.4% of average load 0.327487 LDB: TIME 32912.6 LOAD: AVG 0.327487 MAX 0.35095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 32912.7 LOAD: AVG 0.327487 MAX 0.35095 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 32912.7 LOAD: AVG 0.327487 MAX 0.344885 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 32912.7 LDB: =============== DONE WITH MIGRATION ================ 32912.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42236500 208.261 -90.1088 -131.911 -90.1088 -558.693 -63.2092 -131.911 -63.2092 65.9214 GPRESSURE: 42236500 319.208 -43.878 -275.576 -253.684 -385.42 23.4307 -101.944 -133.675 -123.309 PRESSAVG: 42236500 6.83002 6.50336 -2.02285 6.50336 -82.9832 -35.7221 -2.02285 -35.7221 14.5707 GPRESSAVG: 42236500 7.2175 5.59989 -2.41185 5.58873 -82.5656 -35.8556 -3.1084 -35.1427 14.7594 TIMING: 42236500 CPU: 32913.5, 0.00922073/step Wall: 32913.5, 0.00922072/step, 19.8847 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42236500 1898.7286 10365.5441 6891.7280 84.1022 -81205.9537 507.6065 0.0000 0.0000 24508.2930 -36949.9513 311.4546 -61458.2443 -36769.0755 310.1368 -94.8371 -63.1738 348864.9779 -20.5275 -20.1962 PRESSURE: 42237000 -167.303 2.57257 137.44 2.57257 -123.401 107.34 137.44 107.34 481.043 GPRESSURE: 42237000 -61.9091 65.4181 210.066 -79.3359 -61.1423 167.729 217.413 172.611 425.82 PRESSAVG: 42237000 9.52007 -23.89 3.38068 -23.89 -7.67517 -22.1609 3.38068 -22.1609 -21.3027 GPRESSAVG: 42237000 9.11616 -23.1311 4.47199 -23.5674 -6.95897 -23.3767 4.92951 -22.9974 -20.0512 TIMING: 42237000 CPU: 32918.1, 0.00923789/step Wall: 32918.1, 0.00923789/step, 19.9205 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42237000 1911.8491 10326.6145 6868.3527 90.1670 -81494.5722 608.1311 0.0000 0.0000 24544.5901 -37144.8676 311.9158 -61689.4578 -36964.4533 309.6845 63.4463 100.9230 349294.0310 -6.4859 -5.9647 PRESSURE: 42237500 -169.775 -234.389 -294.642 -234.389 -183.397 -48.4901 -294.642 -48.4901 284.292 GPRESSURE: 42237500 -126.522 -87.0656 -179.061 -186.947 -184.066 -108.798 -465.935 163.732 295.855 PRESSAVG: 42237500 42.0462 -26.0972 12.3027 -26.0972 -21.6206 48.2833 12.3027 48.2833 -8.83164 GPRESSAVG: 42237500 42.5608 -28.5263 14.1068 -27.266 -21.7316 46.1658 9.88569 49.9649 -8.00583 TIMING: 42237500 CPU: 32922.8, 0.00931659/step Wall: 32922.8, 0.00931659/step, 20.0889 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42237500 1882.0379 10226.2747 6929.3718 92.4580 -81281.8475 512.0354 0.0000 0.0000 24540.1617 -37099.5080 311.8596 -61639.6697 -36920.5151 309.3367 -22.9603 -4.9112 351163.4564 3.8647 4.2745 LDB: ============= START OF LOAD BALANCING ============== 32927.1 LDB: ============== END OF LOAD BALANCING =============== 32927.1 LDB: =============== DONE WITH MIGRATION ================ 32927.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32927.5 LDB: Largest compute 1040 load 0.040762 is 12.4% of average load 0.328584 LDB: Average compute 0.011266 is 3.4% of average load 0.328584 LDB: TIME 32927.5 LOAD: AVG 0.328584 MAX 0.35773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 32927.5 LOAD: AVG 0.328584 MAX 0.35773 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 32927.5 LOAD: AVG 0.328584 MAX 0.345723 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 32927.5 LDB: =============== DONE WITH MIGRATION ================ 32927.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42238000 639.26 -36.1987 -384.099 -36.1987 415.204 -27.2112 -384.099 -27.2112 243.202 GPRESSURE: 42238000 703.132 -96.7494 -314.329 -45.3429 460.751 -88.3497 -310.928 -124.607 158.403 PRESSAVG: 42238000 12.8362 7.8246 -20.6295 7.8246 -27.4912 -26.3825 -20.6295 -26.3825 -17.9747 GPRESSAVG: 42238000 12.0308 10.4339 -20.616 6.79223 -25.7956 -25.8541 -18.1504 -27.507 -18.4167 TIMING: 42238000 CPU: 32927.4, 0.0092429/step Wall: 32927.4, 0.0092429/step, 19.9287 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42238000 1936.5742 10380.6098 6935.7948 89.9740 -81657.5489 883.7400 0.0000 0.0000 24528.8096 -36902.0465 311.7153 -61430.8561 -36736.1938 309.5213 432.5555 440.7618 349743.4343 -10.8766 -10.7272 PRESSURE: 42238500 79.2639 56.0764 -253.978 56.0764 -75.686 -248.268 -253.978 -248.268 332.683 GPRESSURE: 42238500 62.7248 136.24 -67.5669 -16.5642 28.249 -159.806 -197.275 -176.036 333.207 PRESSAVG: 42238500 -6.63877 50.3908 45.7577 50.3908 -42.7617 -37.1356 45.7577 -37.1356 32.0925 GPRESSAVG: 42238500 -6.13939 49.9854 46.1737 49.3254 -44.6562 -38.6363 45.4356 -36.0593 33.2069 TIMING: 42238500 CPU: 32932, 0.00924464/step Wall: 32932, 0.00924464/step, 19.9312 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42238500 1923.3023 10460.5018 6897.5239 91.7878 -81404.6202 603.1290 0.0000 0.0000 24469.4008 -36958.9747 310.9603 -61428.3755 -36791.2767 310.7537 112.0868 141.3937 350174.3191 -5.7693 -5.8629 PRESSURE: 42239000 323.448 -188.16 10.2475 -188.16 -160.101 254.869 10.2475 254.869 -208.631 GPRESSURE: 42239000 417.65 -160.054 -124.344 -130.889 -61.1752 280.886 -43.4857 206.904 -291.962 PRESSAVG: 42239000 -34.7663 30.9596 28.4667 30.9596 -30.2557 96.9102 28.4667 96.9102 12.3354 GPRESSAVG: 42239000 -33.4921 32.2207 28.1955 30.6567 -32.0016 95.4913 30.1616 96.682 9.89493 TIMING: 42239000 CPU: 32936.6, 0.00920281/step Wall: 32936.6, 0.00920281/step, 19.8397 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42239000 1869.6025 10422.9715 6883.7800 74.4538 -80957.5106 363.3082 0.0000 0.0000 24562.6894 -36780.7052 312.1459 -61343.3945 -36604.3601 310.9277 -15.0946 21.5043 350206.9868 -17.5622 -18.5329 LDB: ============= START OF LOAD BALANCING ============== 32941.9 LDB: ============== END OF LOAD BALANCING =============== 32941.9 LDB: =============== DONE WITH MIGRATION ================ 32941.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32942.2 LDB: Largest compute 454 load 0.041160 is 12.5% of average load 0.328321 LDB: Average compute 0.011259 is 3.4% of average load 0.328321 LDB: TIME 32942.2 LOAD: AVG 0.328321 MAX 0.350595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 32942.2 LOAD: AVG 0.328321 MAX 0.350595 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 32942.2 LOAD: AVG 0.328321 MAX 0.344487 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 32942.2 LDB: =============== DONE WITH MIGRATION ================ 32942.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42239500 423.467 166.928 -69.4723 166.928 227.618 -99.4613 -69.4723 -99.4613 280.564 GPRESSURE: 42239500 569.788 179.04 52.5077 53.0187 144.688 -148.72 -88.6152 147.278 261.938 PRESSAVG: 42239500 26.6086 -35.4724 64.9917 -35.4724 4.88538 -5.64057 64.9917 -5.64057 3.79478 GPRESSAVG: 42239500 26.3537 -36.8377 65.4433 -33.559 5.19129 -4.64857 65.8318 -3.73004 2.95969 TIMING: 42239500 CPU: 32941.3, 0.00924571/step Wall: 32941.3, 0.00924571/step, 19.9309 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42239500 1910.6764 10494.9013 6942.5407 88.2899 -81548.9344 859.7985 0.0000 0.0000 24653.9890 -36598.7387 313.3061 -61252.7276 -36411.9578 312.1749 310.5494 325.4710 349470.5602 11.7629 11.5016 WRITING COORDINATES TO DCD FILE AT STEP 42240000 WRITING COORDINATES TO RESTART FILE AT STEP 42240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42240000 -312.733 510.034 202.792 510.034 -107.363 0.613886 202.792 0.613887 -2.86545 GPRESSURE: 42240000 -199.276 431.695 260.238 605.771 -14.0317 -31.3434 75.8538 -64.1039 -160.558 PRESSAVG: 42240000 94.864 7.12125 16.6611 7.12125 -73.1756 -45.4043 16.6611 -45.4043 -14.6725 GPRESSAVG: 42240000 95.8287 6.33818 16.3356 6.1853 -71.6792 -44.5907 17.7528 -45.7021 -14.1434 TIMING: 42240000 CPU: 32945.9, 0.00924453/step Wall: 32945.9, 0.00924453/step, 19.9271 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42240000 1932.7338 10599.0673 6899.3765 81.6062 -81001.2779 436.2884 0.0000 0.0000 24603.5057 -36448.7001 312.6646 -61052.2057 -36272.2506 312.9955 -140.9869 -124.6220 350869.0967 2.3387 3.3354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42240000 PRESSURE: 42240500 -203.07 100.895 202.784 100.895 -520.183 -254.196 202.784 -254.196 -469.864 GPRESSURE: 42240500 -224.529 -63.5375 177.438 160.886 -397.358 -213.296 122.184 -216.172 -497.794 PRESSAVG: 42240500 62.0108 36.304 63.4941 36.304 -73.9896 31.0622 63.4941 31.0622 19.2098 GPRESSAVG: 42240500 61.9224 34.5772 63.1781 36.6344 -73.4112 31.4877 61.4428 31.9299 20.0168 TIMING: 42240500 CPU: 32950.5, 0.00928896/step Wall: 32950.5, 0.00928896/step, 20.0216 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42240500 1957.2028 10353.0014 6927.2565 81.0475 -81178.6253 543.5056 0.0000 0.0000 24530.1939 -36786.4177 311.7329 -61316.6116 -36607.1240 312.2185 -397.7057 -373.2272 350883.7887 2.4104 2.8427 LDB: ============= START OF LOAD BALANCING ============== 32956.6 LDB: ============== END OF LOAD BALANCING =============== 32956.6 LDB: =============== DONE WITH MIGRATION ================ 32956.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32957 LDB: Largest compute 590 load 0.041845 is 12.7% of average load 0.328379 LDB: Average compute 0.011254 is 3.4% of average load 0.328379 LDB: TIME 32957 LOAD: AVG 0.328379 MAX 0.356619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 32957 LOAD: AVG 0.328379 MAX 0.356619 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 32957 LOAD: AVG 0.328379 MAX 0.346053 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 32957 LDB: =============== DONE WITH MIGRATION ================ 32957 Info: useSync: 1 useProxySync: 0 PRESSURE: 42241000 -184.76 352.136 64.3667 352.136 41.9311 336.306 64.3667 336.306 111.409 GPRESSURE: 42241000 -124.643 69.5188 41.8832 190.244 75.413 322.248 284.558 528.702 46.642 PRESSAVG: 42241000 -1.74396 5.59804 6.18722 5.59804 -42.1563 -15.1913 6.18722 -15.1913 21.5936 GPRESSAVG: 42241000 0.841469 5.6945 3.85415 3.87031 -41.8529 -16.1202 8.28484 -15.9931 20.1338 TIMING: 42241000 CPU: 32955.1, 0.00918686/step Wall: 32955.1, 0.00918686/step, 19.8002 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42241000 1982.2180 10285.7297 7012.8401 96.1119 -81276.8849 492.0323 0.0000 0.0000 24772.3352 -36635.6177 314.8101 -61407.9529 -36451.2110 311.1156 -10.4735 -0.8627 350029.1108 -7.4356 -6.9592 PRESSURE: 42241500 -194.981 -19.5287 -322.753 -19.5287 -285.019 -40.4704 -322.753 -40.4704 -259.763 GPRESSURE: 42241500 -115.457 -168.106 -328.819 -24.1777 -352.535 -202.083 -301.73 69.8561 -269.041 PRESSAVG: 42241500 -17.9816 42.3128 24.249 42.3128 -1.26057 13.8564 24.249 13.8564 5.4305 GPRESSAVG: 42241500 -19.9286 42.9799 22.8867 41.6858 -0.80904 14.5326 23.5918 15.0272 5.95271 TIMING: 42241500 CPU: 32959.7, 0.00917049/step Wall: 32959.7, 0.00917049/step, 19.7637 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42241500 1962.1796 10493.7745 6907.6841 85.0918 -81308.5204 333.6627 0.0000 0.0000 24499.8305 -37026.2971 311.3470 -61526.1275 -36853.2709 311.6500 -246.5874 -245.6778 348945.0997 -4.6039 -4.9283 PRESSURE: 42242000 5.91499 500.621 52.2894 500.621 261.798 325.821 52.2894 325.821 265.457 GPRESSURE: 42242000 -41.136 473.895 38.9622 222.545 387.017 118.54 -87.2328 75.1398 302.055 PRESSAVG: 42242000 -6.80722 -11.9826 2.66727 -11.9826 -30.3759 20.2367 2.66727 20.2367 9.69355 GPRESSAVG: 42242000 -8.00483 -11.5548 4.72976 -13.8993 -29.2468 20.4581 2.53711 19.5796 9.23968 TIMING: 42242000 CPU: 32964.3, 0.0092989/step Wall: 32964.3, 0.0092989/step, 20.0391 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42242000 1973.8896 10524.9170 6917.1805 93.3442 -81337.4959 670.5657 0.0000 0.0000 24346.9302 -36810.6687 309.4040 -61157.5989 -36632.7526 311.0857 177.7234 215.9784 349720.7318 -9.1632 -9.3373 PRESSURE: 42242500 364.026 183.129 -157.443 183.129 447.185 -113.004 -157.443 -113.004 738.734 GPRESSURE: 42242500 422.038 381.727 -67.9165 240.978 471.509 -7.97337 -163.126 -109.339 722.121 PRESSAVG: 42242500 7.65715 22.7218 31.3505 22.7218 -55.4757 7.62993 31.3505 7.62993 23.7082 GPRESSAVG: 42242500 7.16296 23.5626 32.3862 23.1024 -54.9655 8.35768 31.1065 7.72788 22.2434 TIMING: 42242500 CPU: 32969, 0.00929476/step Wall: 32969, 0.00929476/step, 20.0289 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42242500 1892.6620 10443.2585 6905.0067 87.3526 -81135.8489 689.5916 0.0000 0.0000 24587.5938 -36530.3837 312.4623 -61117.9775 -36365.1585 311.6426 516.6485 538.5558 350444.1989 -8.0368 -8.5197 LDB: ============= START OF LOAD BALANCING ============== 32971.5 LDB: ============== END OF LOAD BALANCING =============== 32971.5 LDB: =============== DONE WITH MIGRATION ================ 32971.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32971.8 LDB: Largest compute 1404 load 0.040709 is 12.4% of average load 0.328118 LDB: Average compute 0.011242 is 3.4% of average load 0.328118 LDB: TIME 32971.8 LOAD: AVG 0.328118 MAX 0.349765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 32971.8 LOAD: AVG 0.328118 MAX 0.349765 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 32971.8 LOAD: AVG 0.328118 MAX 0.345943 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 32971.8 LDB: =============== DONE WITH MIGRATION ================ 32971.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42243000 -8.50684 -24.0847 -245.682 -24.0847 241.476 -308.822 -245.682 -308.822 -201.833 GPRESSURE: 42243000 125.111 -38.7497 -210.914 134.583 118.525 -282.748 -72.373 -336.34 -150.852 PRESSAVG: 42243000 58.7476 6.32917 -55.0713 6.32917 -53.9096 -5.6678 -55.0713 -5.6678 -6.34689 GPRESSAVG: 42243000 58.1717 6.54919 -55.6452 6.73843 -52.4106 -7.42536 -55.5505 -5.0786 -5.7038 TIMING: 42243000 CPU: 32973.6, 0.00925753/step Wall: 32973.6, 0.00925753/step, 19.9474 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42243000 1940.5765 10585.7139 6890.6885 78.0811 -81296.8441 674.9297 0.0000 0.0000 24594.5701 -36532.2843 312.5510 -61126.8544 -36356.1857 313.0302 10.3787 30.9279 350562.2555 -0.5030 0.0191 PRESSURE: 42243500 -63.2066 -39.0855 21.2555 -39.0855 -489.871 57.9075 21.2555 57.9075 -213.441 GPRESSURE: 42243500 -73.8155 58.4544 -73.7522 -174.223 -401.054 265.211 58.7635 31.4596 -235.289 PRESSAVG: 42243500 16.2887 -11.6308 59.5236 -11.6308 -3.9847 -9.81954 59.5236 -9.81954 -9.5566 GPRESSAVG: 42243500 16.8704 -10.7457 60.6536 -9.72709 -4.45833 -10.2526 60.2142 -10.0937 -9.03224 TIMING: 42243500 CPU: 32978.2, 0.00920365/step Wall: 32978.2, 0.00920365/step, 19.83 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42243500 1935.8579 10349.9811 6927.9644 78.8097 -81306.7313 650.0488 0.0000 0.0000 24529.4892 -36834.5802 311.7239 -61364.0694 -36655.9118 310.3767 -255.5065 -236.7193 351233.3708 0.9158 1.1266 PRESSURE: 42244000 -758.373 315.663 140.793 315.663 -506.195 235.923 140.793 235.923 -507.691 GPRESSURE: 42244000 -556.478 231.812 129.958 337.407 -481.857 235.347 82.5818 105.197 -630.632 PRESSAVG: 42244000 -33.8219 25.686 4.98083 25.686 9.18631 42.7091 4.98083 42.7091 5.94484 GPRESSAVG: 42244000 -34.7799 25.7721 5.35933 26.6911 10.0752 43.3659 2.29382 43.7707 5.96018 TIMING: 42244000 CPU: 32982.8, 0.00915221/step Wall: 32982.8, 0.00915221/step, 19.7179 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42244000 1929.4520 10453.9540 6923.6423 78.1816 -80742.0188 217.3927 0.0000 0.0000 24329.7278 -36809.6684 309.1853 -61139.3963 -36632.9033 310.4389 -590.7528 -556.3224 351234.7807 -6.2302 -6.2482 LDB: ============= START OF LOAD BALANCING ============== 32986.2 LDB: ============== END OF LOAD BALANCING =============== 32986.2 LDB: =============== DONE WITH MIGRATION ================ 32986.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32986.6 LDB: Largest compute 1140 load 0.042048 is 12.8% of average load 0.328367 LDB: Average compute 0.011262 is 3.4% of average load 0.328367 LDB: TIME 32986.6 LOAD: AVG 0.328367 MAX 0.353563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 32986.6 LOAD: AVG 0.328367 MAX 0.353563 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 32986.6 LOAD: AVG 0.328367 MAX 0.346117 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 32986.6 LDB: =============== DONE WITH MIGRATION ================ 32986.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42244500 246.938 363.694 136.422 363.694 286.975 41.2619 136.422 41.2619 -282.186 GPRESSURE: 42244500 244.494 215.887 68.4437 118.855 183.167 -5.26837 261.127 197.302 -115.978 PRESSAVG: 42244500 -21.497 42.3902 -11.7654 42.3902 10.3626 29.0919 -11.7654 29.0919 -12.5451 GPRESSAVG: 42244500 -21.2399 43.4053 -11.1259 40.5687 7.40446 29.8546 -10.0667 29.02 -13.4538 TIMING: 42244500 CPU: 32987.4, 0.00920845/step Wall: 32987.4, 0.00920845/step, 19.8378 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42244500 1919.9413 10417.4148 6944.0823 83.0668 -81096.7665 586.2720 0.0000 0.0000 24075.1167 -37070.8727 305.9497 -61145.9894 -36901.7116 310.2055 83.9092 103.8944 349696.4662 -7.8932 -9.0964 WRITING COORDINATES TO DCD FILE AT STEP 42245000 WRITING COORDINATES TO RESTART FILE AT STEP 42245000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42245000 531.926 -37.0349 -31.4681 -37.0349 305.328 253.182 -31.4681 253.182 18.9286 GPRESSURE: 42245000 516.758 -34.7546 -83.2681 -115.683 353.296 423.369 -99.448 245.522 23.1319 PRESSAVG: 42245000 -16.4669 48.2862 -15.6378 48.2862 0.470902 26.619 -15.6378 26.619 -12.0987 GPRESSAVG: 42245000 -16.6033 49.9807 -16.0331 48.6832 -0.120458 27.9296 -14.8612 27.6423 -13.0636 TIMING: 42245000 CPU: 32992, 0.00920308/step Wall: 32992, 0.00920308/step, 19.825 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42245000 1849.1867 10450.4853 6938.6898 89.9803 -81217.6425 656.3110 0.0000 0.0000 24403.8293 -36829.1601 310.1270 -61232.9894 -36657.9611 310.5701 285.3942 297.7285 349547.9141 -9.3649 -9.9291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42245000 WRITING VELOCITIES TO RESTART FILE AT STEP 42245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42245500 620.613 60.3618 88.2287 60.3618 556.09 -197.239 88.2287 -197.239 424.876 GPRESSURE: 42245500 579.446 31.0467 88.1103 -11.9216 618.665 -161.85 -60.6994 -365.676 466.385 PRESSAVG: 42245500 40.9419 -16.3445 4.61124 -16.3445 -65.1637 -51.5963 4.61124 -51.5963 4.98751 GPRESSAVG: 42245500 40.9862 -16.9119 2.45864 -14.5949 -64.5401 -50.2306 4.62339 -51.9038 2.97455 TIMING: 42245500 CPU: 32996.6, 0.00921055/step Wall: 32996.6, 0.00921055/step, 19.8398 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42245500 1900.4650 10499.4896 6900.7614 96.2751 -81960.2949 928.7209 0.0000 0.0000 24447.0177 -37187.5652 310.6759 -61634.5829 -37013.0845 310.1042 533.8594 554.8320 349226.8678 -6.4114 -6.8598 LDB: ============= START OF LOAD BALANCING ============== 33000.9 LDB: ============== END OF LOAD BALANCING =============== 33000.9 LDB: =============== DONE WITH MIGRATION ================ 33000.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33001.3 LDB: Largest compute 3083 load 0.041517 is 12.6% of average load 0.328871 LDB: Average compute 0.011287 is 3.4% of average load 0.328871 LDB: TIME 33001.3 LOAD: AVG 0.328871 MAX 0.355473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33001.3 LOAD: AVG 0.328871 MAX 0.355473 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33001.3 LOAD: AVG 0.328871 MAX 0.346679 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33001.3 LDB: =============== DONE WITH MIGRATION ================ 33001.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42246000 -111.559 224.223 -106.201 224.223 -635.982 -93.0378 -106.201 -93.0378 46.1593 GPRESSURE: 42246000 -98.6379 209.246 -44.8923 237.872 -459.381 -198.622 -112.564 -68.2885 -49.6502 PRESSAVG: 42246000 23.0744 -22.9537 -0.610175 -22.9537 11.8675 16.1283 -0.610175 16.1283 26.8095 GPRESSAVG: 42246000 23.7259 -25.0586 -0.152296 -22.6467 11.6155 15.5726 2.11487 15.6725 24.6259 TIMING: 42246000 CPU: 33001.2, 0.009239/step Wall: 33001.2, 0.009239/step, 19.8998 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42246000 1942.9149 10562.7480 6949.2025 105.2137 -81511.4265 490.7139 0.0000 0.0000 24534.5175 -36926.1161 311.7878 -61460.6336 -36750.9708 310.9488 -233.7938 -202.5563 350056.2407 20.5838 19.9891 PRESSURE: 42246500 333.434 200.772 217.364 200.772 82.4379 -1.18291 217.364 -1.18291 224.182 GPRESSURE: 42246500 492.372 74.8748 112.987 290.368 146.715 -59.585 513.742 -7.63315 41.2695 PRESSAVG: 42246500 -9.37357 -43.9299 10.2777 -43.9299 -21.245 -34.4661 10.2777 -34.4661 -14.0843 GPRESSAVG: 42246500 -8.75109 -43.6582 10.9933 -43.0504 -21.8519 -34.3384 9.24618 -36.5469 -14.3482 TIMING: 42246500 CPU: 33005.8, 0.00923271/step Wall: 33005.8, 0.00923271/step, 19.8849 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42246500 1923.2983 10599.7083 6908.1298 99.2572 -81754.6450 830.5033 0.0000 0.0000 24249.5079 -37144.2403 308.1659 -61393.7482 -36960.5229 309.7628 213.3514 226.7856 349517.1278 -14.9010 -14.9837 PRESSURE: 42247000 38.4226 -18.6137 29.1219 -18.6137 -259.402 -105.072 29.1219 -105.072 709.74 GPRESSURE: 42247000 81.6441 -267.635 24.0102 9.06567 -149.955 24.3325 144.774 -204.7 633.536 PRESSAVG: 42247000 -10.6927 -8.09621 47.7618 -8.09621 -16.7529 -12.5758 47.7618 -12.5758 -7.98004 GPRESSAVG: 42247000 -12.6762 -8.5823 47.9392 -6.08192 -18.2562 -13.3029 47.8821 -10.8732 -6.56241 TIMING: 42247000 CPU: 33010.5, 0.0092276/step Wall: 33010.5, 0.0092276/step, 19.8727 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42247000 1925.4994 10392.6550 6860.9874 72.6500 -81151.4894 563.5379 0.0000 0.0000 24418.3758 -36917.7839 310.3119 -61336.1598 -36732.1159 310.9081 162.9203 188.4082 350876.2730 -11.8086 -12.4982 LDB: ============= START OF LOAD BALANCING ============== 33015.7 LDB: ============== END OF LOAD BALANCING =============== 33015.7 LDB: =============== DONE WITH MIGRATION ================ 33015.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33016.1 LDB: Largest compute 3319 load 0.041819 is 12.8% of average load 0.327279 LDB: Average compute 0.011231 is 3.4% of average load 0.327279 LDB: TIME 33016.1 LOAD: AVG 0.327279 MAX 0.352366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33016.1 LOAD: AVG 0.327279 MAX 0.352366 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33016.1 LOAD: AVG 0.327279 MAX 0.34377 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33016.1 LDB: =============== DONE WITH MIGRATION ================ 33016.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42247500 671.272 394.891 0.947124 394.891 119.945 92.5997 0.947124 92.5997 336.666 GPRESSURE: 42247500 723.318 266.095 65.0336 338.045 63.2719 44.8622 -148.87 -59.955 339.491 PRESSAVG: 42247500 -30.4936 -0.40628 -23.9218 -0.40628 -52.978 19.2722 -23.9218 19.2722 -2.38289 GPRESSAVG: 42247500 -29.4558 -0.566171 -21.8835 -0.699814 -52.2774 20.8115 -24.3862 18.2233 -2.31888 TIMING: 42247500 CPU: 33015.1, 0.00923739/step Wall: 33015.1, 0.00923739/step, 19.8925 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42247500 1925.0750 10425.4799 6902.4013 95.1025 -81410.7197 737.5248 0.0000 0.0000 24275.8535 -37049.2829 308.5007 -61325.1363 -36884.6843 310.0095 375.9610 375.3601 350812.6975 -28.6182 -28.0174 PRESSURE: 42248000 418.488 66.4802 -157.079 66.4802 195.186 -261.997 -157.079 -261.997 88.8463 GPRESSURE: 42248000 469.224 97.4875 -165.392 -33.1125 273.572 -451.863 -261.645 -275.509 111.742 PRESSAVG: 42248000 66.183 37.3402 80.6676 37.3402 1.71824 -9.2672 80.6676 -9.2672 4.29656 GPRESSAVG: 42248000 66.4876 38.2826 79.6572 33.967 3.16407 -8.41976 80.9078 -9.2471 4.53889 TIMING: 42248000 CPU: 33019.7, 0.00918134/step Wall: 33019.7, 0.00918134/step, 19.7705 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42248000 1921.5044 10492.9269 6842.9712 90.0944 -81228.2171 458.5499 0.0000 0.0000 24707.5964 -36714.5739 313.9874 -61422.1704 -36527.4165 311.3755 234.1735 284.8461 349852.0078 24.0659 24.7302 PRESSURE: 42248500 216.649 328.041 -112.442 328.041 136.896 -295.189 -112.442 -295.189 476.282 GPRESSURE: 42248500 255.037 71.9899 -288.369 208.681 78.9261 -292.935 -28.2137 -179.665 514.095 PRESSAVG: 42248500 84.3073 62.3308 65.5433 62.3308 -30.266 6.24912 65.5433 6.24912 23.6957 GPRESSAVG: 42248500 85.0166 61.2676 63.9277 63.1179 -29.9128 8.74212 63.044 2.05962 23.6462 TIMING: 42248500 CPU: 33024.2, 0.00915014/step Wall: 33024.2, 0.00915014/step, 19.702 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42248500 1922.7581 10360.2480 6904.9102 84.0751 -81369.8152 690.1972 0.0000 0.0000 24690.4334 -36717.1931 313.7692 -61407.6266 -36536.5678 312.4721 276.6092 282.6860 349477.4321 25.9123 26.2500 LDB: ============= START OF LOAD BALANCING ============== 33030.4 LDB: ============== END OF LOAD BALANCING =============== 33030.4 LDB: =============== DONE WITH MIGRATION ================ 33030.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33030.8 LDB: Largest compute 3084 load 0.041712 is 12.7% of average load 0.327704 LDB: Average compute 0.011248 is 3.4% of average load 0.327704 LDB: TIME 33030.8 LOAD: AVG 0.327704 MAX 0.351566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33030.8 LOAD: AVG 0.327704 MAX 0.351566 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33030.8 LOAD: AVG 0.327704 MAX 0.345367 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33030.8 LDB: =============== DONE WITH MIGRATION ================ 33030.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42249000 75.459 213.981 -200.822 213.981 -90.8182 -269.767 -200.822 -269.767 634.417 GPRESSURE: 42249000 131.955 264.182 -261.647 151.635 -173.177 -277.561 -154.435 -449.117 745.148 PRESSAVG: 42249000 81.3476 37.6751 36.3715 37.6751 -41.3791 -20.7243 36.3715 -20.7243 7.58423 GPRESSAVG: 42249000 82.8515 37.5955 37.0534 36.2514 -42.6006 -18.8888 38.0888 -18.1756 8.54375 TIMING: 42249000 CPU: 33028.9, 0.00922/step Wall: 33028.9, 0.00922/step, 19.8512 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42249000 1926.6076 10517.4047 6925.6820 92.7690 -81524.4075 659.2879 0.0000 0.0000 24393.0127 -37009.6437 309.9896 -61402.6563 -36845.3458 310.8806 206.3526 234.6421 349998.5861 15.8509 16.2649 PRESSURE: 42249500 633.807 -78.5682 373.071 -78.5682 439.73 -106.975 373.071 -106.975 230.549 GPRESSURE: 42249500 674.834 -53.0636 340.709 -150.596 505.468 -76.8428 239.329 55.1811 189.148 PRESSAVG: 42249500 77.4057 -57.0533 22.6283 -57.0533 -57.9526 -40.7588 22.6283 -40.7588 -18.8205 GPRESSAVG: 42249500 79.3676 -58.1191 23.3926 -55.8927 -55.5021 -40.8168 22.3561 -38.0176 -21.9578 TIMING: 42249500 CPU: 33033.5, 0.0092147/step Wall: 33033.5, 0.0092147/step, 19.8385 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42249500 1890.1956 10459.8830 6949.2348 88.4198 -81344.7097 670.1678 0.0000 0.0000 24356.3111 -36930.4976 309.5232 -61286.8086 -36760.9479 311.0851 434.6951 456.4833 349913.3979 0.2109 0.6359 WRITING COORDINATES TO DCD FILE AT STEP 42250000 WRITING COORDINATES TO RESTART FILE AT STEP 42250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42250000 -363.202 -118.965 314.248 -118.965 -132.492 332.71 314.248 332.71 -294.799 GPRESSURE: 42250000 -442.877 -340.513 227.43 -26.9976 -95.615 295.164 320.726 173.065 -198.59 PRESSAVG: 42250000 27.7394 25.9808 18.9742 25.9808 -9.8792 7.89285 18.9742 7.89285 -16.8932 GPRESSAVG: 42250000 27.9155 23.6385 18.6698 27.0569 -9.02485 8.0921 19.8589 5.66577 -17.0825 TIMING: 42250000 CPU: 33038.1, 0.00925373/step Wall: 33038.1, 0.00925373/step, 19.9212 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42250000 1881.8429 10386.2187 6893.9856 86.6610 -81186.9593 511.1654 0.0000 0.0000 24281.1903 -37145.8955 308.5685 -61427.0857 -36963.4672 310.0524 -263.4973 -245.6938 350924.5265 0.3223 0.6027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42250000 PRESSURE: 42250500 263.91 -108.179 -55.8966 -108.179 981.356 59.4188 -55.8966 59.4188 944.225 GPRESSURE: 42250500 452.628 -62.8264 7.37934 -113.128 895.638 34.9341 -38.4862 -35.8513 893.471 PRESSAVG: 42250500 -23.5715 18.6929 15.2511 18.6929 -57.7894 16.8649 15.2511 16.8649 -27.0715 GPRESSAVG: 42250500 -23.8269 20.1934 16.5198 19.27 -55.2352 15.4846 14.5427 19.0455 -28.5023 TIMING: 42250500 CPU: 33042.7, 0.00922608/step Wall: 33042.7, 0.00922608/step, 19.8604 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42250500 1906.8667 10512.4997 6890.3642 73.0432 -81704.4184 920.9740 0.0000 0.0000 24376.9544 -37023.7162 309.7855 -61400.6706 -36852.4258 309.4102 729.8301 747.2457 349527.4945 -36.1441 -35.8548 LDB: ============= START OF LOAD BALANCING ============== 33045.2 LDB: ============== END OF LOAD BALANCING =============== 33045.2 LDB: =============== DONE WITH MIGRATION ================ 33045.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33045.5 LDB: Largest compute 3084 load 0.042000 is 12.8% of average load 0.327055 LDB: Average compute 0.011230 is 3.4% of average load 0.327055 LDB: TIME 33045.5 LOAD: AVG 0.327055 MAX 0.356827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33045.5 LOAD: AVG 0.327055 MAX 0.356827 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33045.5 LOAD: AVG 0.327055 MAX 0.344668 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33045.5 LDB: =============== DONE WITH MIGRATION ================ 33045.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42251000 136.974 320.101 -49.4832 320.101 137.719 -24.7354 -49.4832 -24.7354 -355.205 GPRESSURE: 42251000 56.7287 85.0844 -36.8525 358.806 125.644 46.1324 78.3405 157.035 -224.374 PRESSAVG: 42251000 -1.3689 33.0429 32.5046 33.0429 -11.121 6.19907 32.5046 6.19907 -5.9642 GPRESSAVG: 42251000 -1.30796 32.4736 33.0723 33.7914 -11.5076 5.52926 33.4372 4.17858 -3.55038 TIMING: 42251000 CPU: 33047.4, 0.00930265/step Wall: 33047.4, 0.00930265/step, 20.024 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42251000 1901.4827 10475.7535 6931.5547 95.3606 -81329.5577 475.3317 0.0000 0.0000 24205.0622 -37245.0123 307.6011 -61450.0746 -37066.7987 309.7994 -26.8371 -14.0004 349941.1106 -6.1514 -5.4553 PRESSURE: 42251500 192.845 327.507 -126.233 327.507 108.108 203.334 -126.233 203.334 83.7885 GPRESSURE: 42251500 328.98 256.333 12.8165 96.0951 121.975 191.916 -180.377 184.939 39.5666 PRESSAVG: 42251500 -19.5267 108.89 37.6115 108.89 35.7929 -31.9231 37.6115 -31.9231 3.44834 GPRESSAVG: 42251500 -20.3527 110.045 38.1123 107.895 35.1459 -30.6696 37.5959 -31.5296 3.3055 TIMING: 42251500 CPU: 33052, 0.00922763/step Wall: 33052, 0.00922763/step, 19.8612 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42251500 1878.0906 10314.8392 6857.9426 104.6131 -81320.0224 633.6837 0.0000 0.0000 24443.5138 -37087.3395 310.6314 -61530.8533 -36920.7252 309.7543 128.2470 163.5071 350700.3902 6.5715 6.0329 PRESSURE: 42252000 623.156 57.9058 45.1607 57.9058 -330.848 -183.238 45.1607 -183.238 431.393 GPRESSURE: 42252000 532.774 -136.386 38.5348 129.442 -257.501 -18.9303 47.1971 -163.602 480.85 PRESSAVG: 42252000 2.27953 64.8442 2.84681 64.8442 0.649031 20.1444 2.84681 20.1444 9.4464 GPRESSAVG: 42252000 1.50677 62.2465 2.61107 64.371 1.15042 21.5305 4.93008 21.1788 9.61528 TIMING: 42252000 CPU: 33056.6, 0.00919073/step Wall: 33056.6, 0.00919073/step, 19.7805 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42252000 1887.1847 10466.5963 6830.1707 92.0899 -81653.9440 825.3677 0.0000 0.0000 24318.3260 -37234.2086 309.0405 -61552.5346 -37047.4384 309.5707 241.2337 252.0411 350638.9668 4.1250 4.0908 LDB: ============= START OF LOAD BALANCING ============== 33059.9 LDB: ============== END OF LOAD BALANCING =============== 33059.9 LDB: =============== DONE WITH MIGRATION ================ 33059.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33060.3 LDB: Largest compute 3084 load 0.047324 is 14.4% of average load 0.327982 LDB: Average compute 0.011255 is 3.4% of average load 0.327982 LDB: TIME 33060.3 LOAD: AVG 0.327982 MAX 0.353381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33060.3 LOAD: AVG 0.327982 MAX 0.353381 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33060.3 LOAD: AVG 0.327982 MAX 0.345698 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33060.3 LDB: =============== DONE WITH MIGRATION ================ 33060.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42252500 -339.677 186.245 -465.59 186.245 -66.2885 -299.975 -465.59 -299.975 -75.1379 GPRESSURE: 42252500 -42.4796 -14.9773 -502.72 53.4186 -271.406 -239.889 -466.43 -474.962 -71.332 PRESSAVG: 42252500 -39.5048 40.4055 71.1753 40.4055 -1.97211 -29.2597 71.1753 -29.2597 1.75889 GPRESSAVG: 42252500 -39.1027 38.6521 71.4561 42.4525 -2.34657 -30.9006 71.2869 -29.8877 1.44204 TIMING: 42252500 CPU: 33061.2, 0.00925359/step Wall: 33061.2, 0.00925359/step, 19.9145 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42252500 1916.4867 10479.0103 6857.6723 82.6846 -81642.9483 779.8353 0.0000 0.0000 24326.7740 -37200.4851 309.1478 -61527.2591 -37022.2180 310.0542 -160.3679 -128.4060 350876.6685 -13.2393 -13.3357 PRESSURE: 42253000 -42.4953 -167.253 -21.6273 -167.253 -174.343 521.825 -21.6273 521.825 -42.4502 GPRESSURE: 42253000 70.2503 -263.628 -31.1175 -75.3848 -143.241 543.29 113.376 353.413 -151.42 PRESSAVG: 42253000 -27.1267 21.0385 21.1578 21.0385 54.3923 14.4614 21.1578 14.4614 3.79508 GPRESSAVG: 42253000 -27.7628 22.1966 21.9451 23.0876 54.5191 14.1602 18.7063 12.6961 2.95475 TIMING: 42253000 CPU: 33065.8, 0.00920635/step Wall: 33065.8, 0.00920635/step, 19.8116 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42253000 1940.7149 10470.2754 6903.8094 85.7528 -81360.0982 684.4451 0.0000 0.0000 24406.8363 -36868.2642 310.1653 -61275.1005 -36692.9393 310.5578 -86.4296 -74.8034 351144.5771 10.3536 9.9037 PRESSURE: 42253500 -645.623 -101.82 280.545 -101.82 -66.6876 274.354 280.545 274.354 -259.676 GPRESSURE: 42253500 -508.701 200.565 184.66 -184.283 -131.583 196.576 123.905 245.047 -282.145 PRESSAVG: 42253500 7.30435 40.908 27.978 40.908 35.1403 38.801 27.978 38.801 9.06149 GPRESSAVG: 42253500 7.36157 40.3924 28.3725 38.7221 35.1714 37.6862 26.1356 36.6342 10.9685 TIMING: 42253500 CPU: 33070.4, 0.00918742/step Wall: 33070.4, 0.00918742/step, 19.7695 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42253500 2005.8892 10332.4128 6880.6973 88.3996 -81328.1404 570.3010 0.0000 0.0000 24560.9019 -36889.5387 312.1231 -61450.4406 -36712.8214 311.3894 -323.9957 -307.4763 350808.7632 17.1687 17.8338 LDB: ============= START OF LOAD BALANCING ============== 33074.7 LDB: ============== END OF LOAD BALANCING =============== 33074.7 LDB: =============== DONE WITH MIGRATION ================ 33074.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33075.1 LDB: Largest compute 3083 load 0.045542 is 13.9% of average load 0.327460 LDB: Average compute 0.011228 is 3.4% of average load 0.327460 LDB: TIME 33075.1 LOAD: AVG 0.32746 MAX 0.35073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33075.1 LOAD: AVG 0.32746 MAX 0.35073 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33075.1 LOAD: AVG 0.32746 MAX 0.345245 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33075.1 LDB: =============== DONE WITH MIGRATION ================ 33075.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42254000 87.005 205.267 -193.91 205.267 113.566 -346.282 -193.91 -346.282 245.707 GPRESSURE: 42254000 151.379 242.8 -91.9865 -49.7661 84.565 -225.053 -134.467 -149.057 231.094 PRESSAVG: 42254000 -16.8736 75.21 -25.3595 75.21 25.5768 18.5147 -25.3595 18.5147 21.0242 GPRESSAVG: 42254000 -15.8359 73.5068 -26.2321 76.7334 23.8497 19.7876 -25.7892 18.4921 23.1556 TIMING: 42254000 CPU: 33075, 0.00922184/step Wall: 33075, 0.00922184/step, 19.8423 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42254000 1904.1669 10368.3072 6893.0968 109.8637 -81157.1791 584.2228 0.0000 0.0000 24470.3894 -36827.1323 310.9729 -61297.5217 -36653.0558 310.5950 148.7593 155.6793 350690.9189 9.9091 10.3898 PRESSURE: 42254500 -178.558 75.0023 -233.339 75.0023 -401.798 28.8628 -233.339 28.8628 -99.6523 GPRESSURE: 42254500 -121.381 28.9773 -234.812 92.9002 -326.021 70.554 -141.089 -73.2694 -144.555 PRESSAVG: 42254500 5.54601 13.8552 55.5684 13.8552 -59.7207 31.6172 55.5684 31.6172 11.5125 GPRESSAVG: 42254500 4.51344 14.5917 55.9613 13.2552 -58.7327 33.1496 56.1722 30.5377 10.139 TIMING: 42254500 CPU: 33079.6, 0.0091782/step Wall: 33079.6, 0.0091782/step, 19.7472 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42254500 1927.6661 10439.0700 6897.4510 84.3704 -81498.4996 830.8086 0.0000 0.0000 24597.4378 -36721.6957 312.5874 -61319.1335 -36544.6372 310.3682 -226.6695 -197.3189 351258.1206 -14.2207 -14.6934 WRITING COORDINATES TO DCD FILE AT STEP 42255000 WRITING COORDINATES TO RESTART FILE AT STEP 42255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42255000 325.009 -23.5159 -90.9744 -23.5159 612.43 -412.336 -90.9744 -412.336 211.941 GPRESSURE: 42255000 353.047 -27.7427 -142.249 15.7346 639.097 -340.226 -43.8814 -346.216 216.282 PRESSAVG: 42255000 58.6715 25.8144 4.70632 25.8144 -92.7566 17.7205 4.70632 17.7205 -12.5596 GPRESSAVG: 42255000 58.6728 25.9715 3.43985 23.6021 -93.9949 18.0441 4.54842 17.5773 -10.6849 TIMING: 42255000 CPU: 33084.2, 0.00918736/step Wall: 33084.2, 0.00918736/step, 19.7656 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42255000 1926.8584 10365.9407 6902.6170 94.2442 -81135.4572 571.3704 0.0000 0.0000 24451.4684 -36822.9580 310.7324 -61274.4265 -36643.8089 309.8560 383.1268 402.8085 352517.2876 -15.5482 -15.3356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42255000 LDB: ============= START OF LOAD BALANCING ============== 33089.4 LDB: ============== END OF LOAD BALANCING =============== 33089.4 LDB: =============== DONE WITH MIGRATION ================ 33089.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33089.8 LDB: Largest compute 1382 load 0.041746 is 12.7% of average load 0.327605 LDB: Average compute 0.011214 is 3.4% of average load 0.327605 LDB: TIME 33089.8 LOAD: AVG 0.327605 MAX 0.35145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33089.8 LOAD: AVG 0.327605 MAX 0.35145 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33089.8 LOAD: AVG 0.327605 MAX 0.345409 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33089.8 LDB: =============== DONE WITH MIGRATION ================ 33089.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42255500 18.1702 -74.4579 185.713 -74.4579 582.213 -213.141 185.713 -213.141 503.042 GPRESSURE: 42255500 28.8385 -116.965 346.285 -269.17 567.328 -320.079 43.7014 -143.319 535.763 PRESSAVG: 42255500 63.8576 -7.14008 -21.4797 -7.14008 -73.1346 -14.6666 -21.4797 -14.6666 18.5337 GPRESSAVG: 42255500 64.2171 -7.98071 -19.7719 -6.37161 -73.9828 -15.0139 -20.7038 -14.5568 19.6851 TIMING: 42255500 CPU: 33088.8, 0.00925561/step Wall: 33088.8, 0.00925561/step, 19.9111 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42255500 1836.3371 10406.6922 6834.3481 84.1280 -81498.4145 750.2252 0.0000 0.0000 24558.7353 -37027.9485 312.0956 -61586.6839 -36845.2334 311.0224 367.8082 377.3096 349153.0917 3.0856 3.3065 PRESSURE: 42256000 9.91302 79.1611 -223.642 79.1611 117.949 69.5964 -223.642 69.5964 -239.211 GPRESSURE: 42256000 -77.1379 86.8481 -147.146 298.409 74.2167 -20.5251 -154.549 94.1701 -69.3531 PRESSAVG: 42256000 88.5073 17.3839 26.1441 17.3839 -72.5867 6.25409 26.1441 6.25409 -13.603 GPRESSAVG: 42256000 88.3377 17.9024 27.7422 16.4504 -71.052 6.10467 25.6405 7.09 -11.278 TIMING: 42256000 CPU: 33093.4, 0.0092384/step Wall: 33093.4, 0.0092384/step, 19.8728 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42256000 1890.9885 10399.7490 6828.3376 89.7884 -81293.4585 557.4077 0.0000 0.0000 24317.8044 -37209.3830 309.0338 -61527.1874 -37030.1895 309.9839 -37.1166 -24.0914 349276.0318 0.7725 2.0025 PRESSURE: 42256500 -102.121 30.0884 89.0465 30.0884 186.198 149.957 89.0465 149.957 217.625 GPRESSURE: 42256500 -191.018 -57.519 30.8046 -6.43526 232.362 252.593 175.324 -48.4293 329.181 PRESSAVG: 42256500 45.9764 10.9013 5.99872 10.9013 -6.89684 67.8647 5.99872 67.8647 4.29269 GPRESSAVG: 42256500 45.9461 12.1427 5.8981 9.67918 -7.22619 68.3985 5.40433 68.5234 4.6981 TIMING: 42256500 CPU: 33098, 0.00923248/step Wall: 33098, 0.00923248/step, 19.8588 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42256500 1903.8580 10512.9939 6914.5732 95.8591 -81567.3414 795.1680 0.0000 0.0000 24150.0205 -37194.8687 306.9016 -61344.8892 -37015.2555 309.7536 100.5676 123.5080 349831.4603 14.4574 14.4727 LDB: ============= START OF LOAD BALANCING ============== 33104.2 LDB: ============== END OF LOAD BALANCING =============== 33104.2 LDB: =============== DONE WITH MIGRATION ================ 33104.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33104.6 LDB: Largest compute 3084 load 0.049181 is 15.0% of average load 0.328843 LDB: Average compute 0.011269 is 3.4% of average load 0.328843 LDB: TIME 33104.6 LOAD: AVG 0.328843 MAX 0.349468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33104.6 LOAD: AVG 0.328843 MAX 0.349468 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33104.6 LOAD: AVG 0.328843 MAX 0.346535 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33104.6 LDB: =============== DONE WITH MIGRATION ================ 33104.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42257000 396.489 -89.4865 445.069 -89.4865 -244.812 34.9553 445.069 34.9553 -23.168 GPRESSURE: 42257000 384.281 -284.686 400.58 17.2572 -177.801 -23.2105 391.245 44.4867 0.490099 PRESSAVG: 42257000 85.648 43.6192 43.9038 43.6192 -70.0221 -8.46762 43.9038 -8.46762 -2.07096 GPRESSAVG: 42257000 86.5534 41.077 42.9186 45.9029 -69.7613 -8.77025 43.8742 -8.22551 -0.606402 TIMING: 42257000 CPU: 33102.7, 0.00922759/step Wall: 33102.7, 0.0092276/step, 19.847 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42257000 1936.0597 10446.9767 6908.6608 88.7898 -81452.1686 673.6732 0.0000 0.0000 24298.8980 -37099.1103 308.7936 -61398.0083 -36921.8977 310.8030 42.8363 68.9898 349520.0172 4.5183 5.3952 PRESSURE: 42257500 -262.507 70.9189 141.488 70.9189 577.074 -37.0412 141.488 -37.0412 -429.212 GPRESSURE: 42257500 -183.517 -54.6672 195.02 59.4351 442.172 -6.16492 129.446 -12.2847 -316.455 PRESSAVG: 42257500 69.7973 16.2316 42.4724 16.2316 -48.4687 38.0154 42.4724 38.0154 6.30574 GPRESSAVG: 42257500 69.7542 16.056 44.8871 15.9074 -48.6261 38.5542 40.7772 39.2007 7.32294 TIMING: 42257500 CPU: 33107.3, 0.00920408/step Wall: 33107.3, 0.00920408/step, 19.7952 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42257500 1914.9783 10513.4289 6869.2890 92.8759 -81214.0501 521.6428 0.0000 0.0000 24620.6061 -36681.2290 312.8819 -61301.8351 -36503.1313 310.3042 -38.2150 -19.2666 350574.2430 9.2115 9.4837 PRESSURE: 42258000 38.1004 -20.463 -184.709 -20.463 -166.077 77.3714 -184.709 77.3714 315.005 GPRESSURE: 42258000 147.999 85.5902 -147.402 20.3405 -105.587 50.0837 -370.871 144.54 216.963 PRESSAVG: 42258000 75.5477 35.7651 71.8823 35.7651 -43.6496 21.3668 71.8823 21.3668 15.6989 GPRESSAVG: 42258000 75.8653 37.6067 69.7855 36.6573 -44.9161 21.2783 72.2793 21.7353 14.8227 TIMING: 42258000 CPU: 33111.9, 0.00922543/step Wall: 33111.9, 0.00922542/step, 19.8398 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42258000 1879.1091 10537.7574 6885.6252 76.7013 -81123.4227 433.8909 0.0000 0.0000 24619.9624 -36690.3764 312.8737 -61310.3388 -36516.8009 312.4213 62.3429 86.4583 349457.5373 15.8657 15.2573 PRESSURE: 42258500 40.8503 162.115 93.1714 162.115 140.733 -51.5681 93.1714 -51.5681 317.113 GPRESSURE: 42258500 -144.747 125.24 126.388 186.417 238.102 -169.742 83.2631 -8.94052 471.399 PRESSAVG: 42258500 88.8397 -15.956 54.5684 -15.956 -67.7871 2.03523 54.5684 2.03523 13.1885 GPRESSAVG: 42258500 87.581 -15.8627 55.6986 -16.4571 -67.2086 2.23633 53.6294 1.20702 13.4597 TIMING: 42258500 CPU: 33116.5, 0.00927788/step Wall: 33116.5, 0.00927788/step, 19.9513 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42258500 1870.4319 10484.8309 6857.4671 99.8276 -81273.4668 603.4508 0.0000 0.0000 24251.4107 -37106.0478 308.1901 -61357.4585 -36933.8794 311.2831 166.2323 188.2512 351286.4285 11.4137 11.2773 LDB: ============= START OF LOAD BALANCING ============== 33119 LDB: ============== END OF LOAD BALANCING =============== 33119 LDB: =============== DONE WITH MIGRATION ================ 33119 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33119.3 LDB: Largest compute 1382 load 0.042929 is 13.1% of average load 0.327836 LDB: Average compute 0.011219 is 3.4% of average load 0.327836 LDB: TIME 33119.3 LOAD: AVG 0.327836 MAX 0.35565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33119.3 LOAD: AVG 0.327836 MAX 0.35565 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33119.4 LOAD: AVG 0.327836 MAX 0.345094 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33119.4 LDB: =============== DONE WITH MIGRATION ================ 33119.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42259000 129.908 199.836 -171.327 199.836 -162.605 148.068 -171.327 148.068 -256.962 GPRESSURE: 42259000 179.013 261.084 -126.686 -16.8199 -110.722 227.74 -322.804 222.839 -255.978 PRESSAVG: 42259000 44.0615 5.87928 63.1734 5.87928 -81.4799 -11.7467 63.1734 -11.7467 -5.9742 GPRESSAVG: 42259000 43.932 8.12188 62.1621 6.79803 -82.1838 -10.5341 61.4882 -11.1503 -6.81688 TIMING: 42259000 CPU: 33121.1, 0.00923924/step Wall: 33121.1, 0.00923923/step, 19.8669 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42259000 1898.6153 10508.6669 6805.3770 101.5621 -81274.6067 416.0468 0.0000 0.0000 24342.9054 -37201.4332 309.3528 -61544.3386 -37029.0560 308.8784 -96.5531 -62.5623 350024.6890 -14.4642 -15.0229 PRESSURE: 42259500 -543.027 -218.112 -82.1176 -218.112 46.5204 -115.693 -82.1176 -115.693 -417.938 GPRESSURE: 42259500 -449.238 -198.445 -6.63902 -194.081 -37.9197 -156.102 -235.218 62.3986 -392.449 PRESSAVG: 42259500 9.17936 46.5401 13.6017 46.5401 -41.4288 45.2132 13.6017 45.2132 7.42494 GPRESSAVG: 42259500 8.56064 44.3764 13.5891 43.6307 -40.8538 45.8735 14.5871 44.4881 8.57 TIMING: 42259500 CPU: 33125.7, 0.00916884/step Wall: 33125.7, 0.00916884/step, 19.7143 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42259500 1862.7398 10353.6773 6835.1274 82.5242 -81135.3474 350.9821 0.0000 0.0000 24282.5714 -37367.7252 308.5861 -61650.2966 -37187.8966 309.1307 -304.8149 -293.2025 349592.4290 -8.2748 -7.9077 WRITING COORDINATES TO DCD FILE AT STEP 42260000 WRITING COORDINATES TO RESTART FILE AT STEP 42260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42260000 392.754 165.266 -285.172 165.266 216.148 40.3503 -285.172 40.3503 -157.731 GPRESSURE: 42260000 496.154 100.158 -226.418 112.16 211.719 25.7646 -184.468 -67.0538 -129.693 PRESSAVG: 42260000 5.0204 33.3995 -68.1439 33.3995 14.5956 5.10963 -68.1439 5.10963 12.1847 GPRESSAVG: 42260000 5.05144 32.1742 -68.0469 33.691 15.3388 4.61655 -68.6148 6.57787 12.363 TIMING: 42260000 CPU: 33130.3, 0.00923459/step Wall: 33130.3, 0.00923459/step, 19.8544 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42260000 1847.6074 10517.1477 6876.7095 93.3061 -81410.2464 563.3563 0.0000 0.0000 24370.6804 -37141.4391 309.7058 -61512.1195 -36970.0814 309.2309 150.3903 192.7268 349130.1014 10.6002 10.9177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42260000 LDB: ============= START OF LOAD BALANCING ============== 33133.8 LDB: ============== END OF LOAD BALANCING =============== 33133.8 LDB: =============== DONE WITH MIGRATION ================ 33133.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33134.2 LDB: Largest compute 1382 load 0.042138 is 12.8% of average load 0.328890 LDB: Average compute 0.011262 is 3.4% of average load 0.328890 LDB: TIME 33134.2 LOAD: AVG 0.32889 MAX 0.350572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33134.2 LOAD: AVG 0.32889 MAX 0.350572 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33134.2 LOAD: AVG 0.32889 MAX 0.34669 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33134.2 LDB: =============== DONE WITH MIGRATION ================ 33134.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42260500 -41.7553 55.4136 -120.274 55.4136 -676.436 5.03002 -120.274 5.03002 -250.596 GPRESSURE: 42260500 -49.9038 4.24076 -91.2819 272.867 -702.721 -153.955 -2.54429 -148.044 -199.946 PRESSAVG: 42260500 -22.8421 27.5214 -30.5314 27.5214 -14.5339 15.0614 -30.5314 15.0614 2.35371 GPRESSAVG: 42260500 -24.7081 27.4186 -29.7379 28.8297 -14.9648 14.8824 -29.6431 12.9323 0.363811 TIMING: 42260500 CPU: 33135, 0.0093732/step Wall: 33135, 0.0093732/step, 20.1511 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42260500 1943.0997 10434.4359 6896.9502 79.3131 -81749.1882 804.6871 0.0000 0.0000 24562.8086 -37027.8936 312.1474 -61590.7022 -36852.0111 309.8492 -322.9293 -317.5237 350715.1458 -11.6741 -13.1030 PRESSURE: 42261000 416.436 -42.3267 52.5605 -42.3267 364.835 233.901 52.5605 233.901 -61.5288 GPRESSURE: 42261000 514.381 -115.77 155.875 19.078 269.137 155.542 132.957 165.744 -6.50292 PRESSAVG: 42261000 44.507 20.6873 29.8057 20.6873 -18.6866 -32.7571 29.8057 -32.7571 -17.5078 GPRESSAVG: 42261000 43.4576 19.1313 29.3711 19.6745 -20.0966 -34.2353 29.9408 -31.8841 -18.029 TIMING: 42261000 CPU: 33139.6, 0.00921252/step Wall: 33139.6, 0.00921251/step, 19.8043 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42261000 1886.0403 10485.0393 6878.0256 82.1617 -81426.4363 591.5419 0.0000 0.0000 24174.3118 -37329.3156 307.2103 -61503.6275 -37153.7068 309.7131 239.9143 259.0048 349120.5544 2.7708 1.7773 PRESSURE: 42261500 -149.895 80.6823 -221.861 80.6823 -47.6045 -240.022 -221.861 -240.022 644.543 GPRESSURE: 42261500 -4.60473 106.827 -291.784 58.943 -106.372 -327.806 -164.816 -164.63 616.209 PRESSAVG: 42261500 -2.97996 12.9546 -20.1311 12.9546 -58.7024 -6.98682 -20.1311 -6.98682 -6.62509 GPRESSAVG: 42261500 -2.62678 12.693 -22.039 9.98301 -58.0512 -7.1055 -18.3286 -9.11448 -6.58478 TIMING: 42261500 CPU: 33144.2, 0.00921675/step Wall: 33144.2, 0.00921675/step, 19.8122 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42261500 1904.5835 10347.0832 6838.2436 90.3775 -81691.0206 899.7093 0.0000 0.0000 24343.6628 -37267.3608 309.3624 -61611.0236 -37092.9234 309.2122 149.0146 168.4108 350044.6616 -22.7691 -22.4209 LDB: ============= START OF LOAD BALANCING ============== 33148.5 LDB: ============== END OF LOAD BALANCING =============== 33148.5 LDB: =============== DONE WITH MIGRATION ================ 33148.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33148.9 LDB: Largest compute 3083 load 0.043022 is 13.1% of average load 0.328769 LDB: Average compute 0.011252 is 3.4% of average load 0.328769 LDB: TIME 33148.9 LOAD: AVG 0.328769 MAX 0.356034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33148.9 LOAD: AVG 0.328769 MAX 0.356034 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33148.9 LOAD: AVG 0.328769 MAX 0.345616 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33148.9 LDB: =============== DONE WITH MIGRATION ================ 33148.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42262000 -255.72 69.3704 -279.04 69.3704 -262.852 164.901 -279.04 164.901 -364.426 GPRESSURE: 42262000 -91.776 -12.2205 -244.428 241.224 -408.833 171.754 -189.916 99.6513 -371.616 PRESSAVG: 42262000 15.5494 28.328 29.0392 28.328 19.157 6.20729 29.0392 6.20729 -0.0844978 GPRESSAVG: 42262000 13.974 26.4714 30.063 26.8139 18.4192 5.95306 27.0669 7.41292 1.42352 TIMING: 42262000 CPU: 33148.8, 0.00920673/step Wall: 33148.8, 0.00920673/step, 19.7893 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42262000 1925.5222 10359.3987 6916.7763 84.8916 -81288.8699 508.1981 0.0000 0.0000 24360.6082 -37133.4748 309.5778 -61494.0830 -36956.7531 309.3276 -294.3329 -290.7416 349796.7597 11.5406 11.2722 PRESSURE: 42262500 127.809 161.548 19.1343 161.548 214.44 0.236762 19.1343 0.236762 -166.53 GPRESSURE: 42262500 177.214 207.839 66.5458 199.382 268.447 112.7 72.4319 -59.3363 -214.646 PRESSAVG: 42262500 14.801 19.2506 -11.0283 19.2506 -10.914 -65.4645 -11.0283 -65.4645 -43.5144 GPRESSAVG: 42262500 14.4824 20.5751 -13.2843 18.3096 -11.641 -65.4482 -9.55476 -63.1799 -43.6842 TIMING: 42262500 CPU: 33153.4, 0.0091506/step Wall: 33153.4, 0.00915061/step, 19.6674 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42262500 1902.5245 10318.1769 6887.1708 98.7037 -81565.0695 664.0634 0.0000 0.0000 24483.7200 -37210.7102 311.1423 -61694.4302 -37033.6888 309.7673 58.5731 77.0050 349895.0340 -13.2091 -13.6143 PRESSURE: 42263000 -429.344 105.338 130.205 105.338 -65.345 168.179 130.205 168.179 -126.775 GPRESSURE: 42263000 -395.222 120.747 194.286 58.2212 -1.92899 61.4717 -14.5545 221.325 -152.935 PRESSAVG: 42263000 4.76398 64.8161 61.6769 64.8161 -16.5475 -3.93027 61.6769 -3.93027 4.17239 GPRESSAVG: 42263000 4.86815 63.3358 63.4709 68.3899 -17.2481 -1.91743 59.8738 -5.29293 3.34985 TIMING: 42263000 CPU: 33158, 0.00917018/step Wall: 33158, 0.00917018/step, 19.7082 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42263000 1977.0281 10471.0651 6823.6223 93.8859 -81163.1912 432.3946 0.0000 0.0000 24293.7509 -37071.4441 308.7281 -61365.1950 -36904.0696 309.9587 -207.1544 -183.3620 351061.1142 -2.5370 -3.0100 LDB: ============= START OF LOAD BALANCING ============== 33163.2 LDB: ============== END OF LOAD BALANCING =============== 33163.2 LDB: =============== DONE WITH MIGRATION ================ 33163.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33163.6 LDB: Largest compute 656 load 0.042415 is 12.9% of average load 0.327827 LDB: Average compute 0.011226 is 3.4% of average load 0.327827 LDB: TIME 33163.6 LOAD: AVG 0.327827 MAX 0.356568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33163.6 LOAD: AVG 0.327827 MAX 0.356568 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33163.6 LOAD: AVG 0.327827 MAX 0.344625 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33163.6 LDB: =============== DONE WITH MIGRATION ================ 33163.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42263500 69.8219 51.5389 232.546 51.5389 53.1047 -292.863 232.546 -292.863 146.071 GPRESSURE: 42263500 74.9362 -82.2461 225.791 179.064 143.698 -350.326 242.345 -140.502 113.454 PRESSAVG: 42263500 20.3448 78.0521 39.2699 78.0521 -29.5052 -67.5221 39.2699 -67.5221 11.4134 GPRESSAVG: 42263500 21.4743 78.4823 39.0954 76.6761 -29.9549 -68.7508 41.7932 -66.4971 10.4904 TIMING: 42263500 CPU: 33162.6, 0.00918179/step Wall: 33162.6, 0.00918179/step, 19.7319 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42263500 1887.4561 10438.3950 6932.2293 93.2448 -81156.1456 481.1490 0.0000 0.0000 24537.9158 -36785.7556 311.8310 -61323.6714 -36596.6553 311.0418 89.6658 110.6960 350100.4789 0.7510 0.6700 PRESSURE: 42264000 -194.383 426.931 67.1233 426.931 167.018 48.0562 67.1233 48.0562 48.7028 GPRESSURE: 42264000 -236.589 404.275 25.5839 317.551 282.059 -15.657 58.672 -145.862 -4.7167 PRESSAVG: 42264000 9.0743 66.8322 30.1251 66.8322 41.766 -23.8671 30.1251 -23.8671 -4.95015 GPRESSAVG: 42264000 9.25885 65.7038 31.2104 67.4542 39.9496 -22.777 29.12 -25.7733 -5.06285 TIMING: 42264000 CPU: 33167.2, 0.00920766/step Wall: 33167.2, 0.00920767/step, 19.7863 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42264000 1907.5668 10424.9012 6848.6059 97.7485 -81580.9881 723.0235 0.0000 0.0000 24294.2362 -37284.9060 308.7343 -61579.1422 -37118.9770 310.4052 7.1126 13.5843 349818.6119 15.2967 14.7152 PRESSURE: 42264500 -216.364 -57.9064 -128.627 -57.9064 -15.8871 111.722 -128.627 111.722 -418.355 GPRESSURE: 42264500 -44.1797 -108.744 -7.00768 -7.5153 18.7442 -39.6897 -17.1968 283.107 -524.004 PRESSAVG: 42264500 -8.22016 35.641 48.4554 35.641 3.9286 49.4061 48.4554 49.4061 -3.65077 GPRESSAVG: 42264500 -7.47602 36.4786 49.6214 35.0016 3.71533 50.1695 48.4275 50.1698 -4.624 TIMING: 42264500 CPU: 33171.8, 0.0091831/step Wall: 33171.8, 0.0091831/step, 19.7322 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42264500 1923.5048 10446.1641 6806.1827 95.0402 -81657.1736 689.0751 0.0000 0.0000 24314.2019 -37383.0047 308.9880 -61697.2066 -37205.2015 308.9913 -216.8686 -183.1463 350474.1491 -2.6474 -2.7949 LDB: ============= START OF LOAD BALANCING ============== 33177.9 LDB: ============== END OF LOAD BALANCING =============== 33177.9 LDB: =============== DONE WITH MIGRATION ================ 33177.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33178.3 LDB: Largest compute 1338 load 0.040907 is 12.4% of average load 0.329204 LDB: Average compute 0.011271 is 3.4% of average load 0.329204 LDB: TIME 33178.3 LOAD: AVG 0.329204 MAX 0.35658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33178.3 LOAD: AVG 0.329204 MAX 0.35658 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33178.3 LOAD: AVG 0.329204 MAX 0.346992 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33178.3 LDB: =============== DONE WITH MIGRATION ================ 33178.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42265000 WRITING COORDINATES TO RESTART FILE AT STEP 42265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42265000 -212.521 160.185 -147.277 160.185 -424.243 65.0019 -147.277 65.0019 -476.815 GPRESSURE: 42265000 -195.553 193.875 -215.942 198.342 -375.834 -78.6883 -231.747 188.7 -481.72 PRESSAVG: 42265000 -101.449 34.8946 81.9976 34.8946 52.202 16.8317 81.9976 16.8317 1.76022 GPRESSAVG: 42265000 -101.329 36.1946 80.0827 34.3516 52.5343 15.0398 80.8189 15.5008 1.65121 TIMING: 42265000 CPU: 33176.4, 0.00923369/step Wall: 33176.4, 0.00923369/step, 19.8396 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42265000 1911.1119 10275.6453 6800.6656 77.0101 -81399.3284 444.4594 0.0000 0.0000 24407.2182 -37483.2178 310.1701 -61890.4360 -37304.9780 307.8988 -371.1928 -351.0355 350750.6007 -15.8290 -15.7146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42265000 PRESSURE: 42265500 110.254 292.673 -33.2399 292.673 369.948 -154.577 -33.2399 -154.577 194.788 GPRESSURE: 42265500 322.47 142.064 -31.5446 90.7218 265.519 -126.092 52.2021 -69.6059 124.087 PRESSAVG: 42265500 -52.9295 120.022 66.6999 120.022 6.04472 -8.27571 66.6999 -8.27571 -1.88383 GPRESSAVG: 42265500 -51.4911 118.403 67.2137 122.405 4.78189 -6.72605 64.8449 -9.31993 -3.31397 TIMING: 42265500 CPU: 33181, 0.00919716/step Wall: 33181, 0.00919716/step, 19.7598 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42265500 1916.6914 10455.6768 6896.3924 104.2709 -81413.9950 642.5139 0.0000 0.0000 24398.2123 -37000.2374 310.0557 -61398.4496 -36835.3964 309.2441 224.9970 237.3590 349475.9376 -16.2562 -16.6744 PRESSURE: 42266000 125.077 363.744 4.49947 363.744 120.798 74.9687 4.49947 74.9687 559.744 GPRESSURE: 42266000 113.659 264.502 -230.15 279.128 124.073 48.5643 119.09 -2.65182 574.829 PRESSAVG: 42266000 37.5621 113.047 54.3183 113.047 -43.3387 21.0598 54.3183 21.0598 24.4479 GPRESSAVG: 42266000 35.2139 113.031 54.7954 112.675 -42.8507 20.702 54.9925 22.5779 25.2416 TIMING: 42266000 CPU: 33185.6, 0.0092832/step Wall: 33185.6, 0.0092832/step, 19.9434 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42266000 1931.8527 10363.2631 6845.4569 85.3243 -81449.3820 594.3782 0.0000 0.0000 24543.0993 -37086.0076 311.8969 -61629.1069 -36917.9014 310.2771 268.5395 270.8536 349442.5184 6.2238 5.8683 PRESSURE: 42266500 -576.475 -287.454 161.111 -287.454 -756.351 -141.47 161.111 -141.47 11.679 GPRESSURE: 42266500 -473.572 -319.165 173.916 -266.632 -676.831 -173.583 202.787 -147.88 -121.335 PRESSAVG: 42266500 44.0943 29.5586 13.5348 29.5586 -29.7926 -40.9405 13.5348 -40.9405 0.105765 GPRESSAVG: 42266500 44.5768 32.172 13.6635 31.8348 -29.6888 -40.0469 13.1163 -40.0281 0.554914 TIMING: 42266500 CPU: 33190.2, 0.00914039/step Wall: 33190.2, 0.00914039/step, 19.6353 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42266500 1902.1521 10467.4781 6897.2988 103.1607 -81280.9972 631.4082 0.0000 0.0000 24469.3322 -36810.1670 310.9595 -61279.4992 -36641.1588 310.1509 -440.3824 -423.9126 353174.3568 4.8025 5.1477 LDB: ============= START OF LOAD BALANCING ============== 33192.7 LDB: ============== END OF LOAD BALANCING =============== 33192.7 LDB: =============== DONE WITH MIGRATION ================ 33192.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33193 LDB: Largest compute 3083 load 0.044109 is 13.5% of average load 0.326669 LDB: Average compute 0.011185 is 3.4% of average load 0.326669 LDB: TIME 33193 LOAD: AVG 0.326669 MAX 0.349158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33193 LOAD: AVG 0.326669 MAX 0.349158 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33193 LOAD: AVG 0.326669 MAX 0.344366 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33193 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33193 PRESSURE: 42267000 273.911 214.597 336.953 214.597 369.521 123.316 336.953 123.316 440.676 GPRESSURE: 42267000 359.392 370.462 303.131 240.239 466.738 132.283 179.934 232.323 321.228 PRESSAVG: 42267000 -2.02399 36.8752 30.0625 36.8752 -13.8567 61.8599 30.0625 61.8599 0.53589 GPRESSAVG: 42267000 -0.581751 37.3049 30.8764 38.1076 -13.0893 59.9786 29.0056 60.258 -0.517773 TIMING: 42267000 CPU: 33194.8, 0.00918581/step Wall: 33194.8, 0.00918581/step, 19.7316 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42267000 1933.6570 10486.4412 6935.3344 86.6856 -81540.4847 755.3001 0.0000 0.0000 24512.8582 -36830.2082 311.5126 -61343.0665 -36648.1079 310.7590 361.3693 382.4527 351036.9748 -5.1149 -4.7296 PRESSURE: 42267500 -76.5733 186.83 118.492 186.83 292.36 274.425 118.492 274.425 29.5548 GPRESSURE: 42267500 -0.203634 73.6486 131.19 165.008 190.799 343.514 52.2524 415.508 138.991 PRESSAVG: 42267500 61.2703 15.516 -34.4456 15.516 -41.3638 -0.258148 -34.4456 -0.258148 -18.2448 GPRESSAVG: 42267500 61.1461 13.8092 -33.0563 15.8921 -41.0738 -1.1922 -34.4174 0.184881 -16.0202 TIMING: 42267500 CPU: 33199.4, 0.00911944/step Wall: 33199.4, 0.00911944/step, 19.5878 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42267500 1944.4287 10475.4716 6891.8747 96.3622 -81414.2617 634.2216 0.0000 0.0000 24526.7831 -36845.1198 311.6896 -61371.9029 -36662.4856 310.5428 81.7804 109.8621 350215.4856 0.5539 1.3507 PRESSURE: 42268000 388.156 -130.587 215.66 -130.587 -386.837 211.759 215.66 211.759 341.277 GPRESSURE: 42268000 395.205 -49.2142 318.69 -144.176 -384.613 49.3523 157.357 -28.8748 358.733 PRESSAVG: 42268000 5.24689 14.082 -33.963 14.082 -31.1165 93.7416 -33.963 93.7416 -3.78179 GPRESSAVG: 42268000 5.37025 16.417 -36.2625 12.1874 -30.991 91.4529 -33.5548 92.2946 -4.46845 TIMING: 42268000 CPU: 33204, 0.00922037/step Wall: 33204, 0.00922037/step, 19.8033 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42268000 1871.7240 10456.2602 6863.3624 95.5656 -81463.0374 615.9475 0.0000 0.0000 24620.7303 -36939.4473 312.8834 -61560.1776 -36763.1207 310.6787 114.1983 123.1083 349401.6037 -9.8838 -10.0297 LDB: ============= START OF LOAD BALANCING ============== 33207.4 LDB: ============== END OF LOAD BALANCING =============== 33207.4 LDB: =============== DONE WITH MIGRATION ================ 33207.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33207.7 LDB: Largest compute 3309 load 0.043312 is 13.2% of average load 0.329252 LDB: Average compute 0.011268 is 3.4% of average load 0.329252 LDB: TIME 33207.7 LOAD: AVG 0.329252 MAX 0.349563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33207.7 LOAD: AVG 0.329252 MAX 0.349563 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33207.7 LOAD: AVG 0.329252 MAX 0.34581 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33207.7 LDB: =============== DONE WITH MIGRATION ================ 33207.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42268500 -97.485 103.644 189.246 103.644 -156.148 108.021 189.246 108.021 218.214 GPRESSURE: 42268500 -128.366 102.24 114.505 -3.78667 -127.596 9.20117 171.137 129.998 231.116 PRESSAVG: 42268500 30.4299 25.3833 10.1803 25.3833 -54.9582 38.2856 10.1803 38.2856 -1.25706 GPRESSAVG: 42268500 29.8658 25.0331 10.6121 25.8605 -54.5743 39.6592 11.1257 35.081 -1.62601 TIMING: 42268500 CPU: 33208.6, 0.00921417/step Wall: 33208.6, 0.00921417/step, 19.7887 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42268500 1913.7961 10428.5228 6886.5938 95.0650 -81027.3174 491.8676 0.0000 0.0000 24294.4592 -36917.0129 308.7371 -61211.4721 -36741.0636 310.2308 -11.8061 -8.2820 351100.0769 -8.5951 -8.7782 PRESSURE: 42269000 59.3223 -127.163 344.123 -127.163 -280.202 122.235 344.123 122.235 -26.5645 GPRESSURE: 42269000 94.7353 -43.5462 341.981 -138.785 -162.14 132.486 241.473 24.1475 -127.053 PRESSAVG: 42269000 9.99025 24.7937 48.3315 24.7937 -5.23095 56.8643 48.3315 56.8643 16.7847 GPRESSAVG: 42269000 8.41009 27.4008 47.9857 24.3501 -4.61835 56.756 48.2007 59.2881 19.3742 TIMING: 42269000 CPU: 33213.2, 0.0091983/step Wall: 33213.2, 0.0091983/step, 19.7533 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42269000 1918.7378 10268.3141 6818.1992 80.4628 -81342.1914 672.4734 0.0000 0.0000 24287.1684 -37296.8357 308.6445 -61584.0041 -37123.8835 309.0965 -82.4813 -64.8190 351199.9080 7.1813 7.7220 PRESSURE: 42269500 -339.551 235.713 -123.429 235.713 -26.9931 -200.789 -123.429 -200.789 -82.202 GPRESSURE: 42269500 -216.2 113.499 -207.579 -10.7291 -20.4365 -134.942 -175.8 -166.373 -116.804 PRESSAVG: 42269500 -37.8543 3.69552 11.0806 3.69552 -24.7538 21.9071 11.0806 21.9071 -11.5721 GPRESSAVG: 42269500 -36.8092 2.65717 10.3661 2.39254 -24.1305 21.5401 11.9547 20.9762 -13.1838 TIMING: 42269500 CPU: 33217.8, 0.00919044/step Wall: 33217.8, 0.00919044/step, 19.7352 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42269500 1955.5404 10427.7440 6834.2404 94.2816 -81521.2836 737.0899 0.0000 0.0000 24480.6717 -36991.7155 311.1036 -61472.3873 -36814.3700 309.7132 -149.5820 -117.8135 352465.1413 -24.7267 -24.7079 LDB: ============= START OF LOAD BALANCING ============== 33222.1 LDB: ============== END OF LOAD BALANCING =============== 33222.1 LDB: =============== DONE WITH MIGRATION ================ 33222.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33222.4 LDB: Largest compute 3083 load 0.042886 is 13.1% of average load 0.327694 LDB: Average compute 0.011218 is 3.4% of average load 0.327694 LDB: TIME 33222.4 LOAD: AVG 0.327694 MAX 0.353623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33222.4 LOAD: AVG 0.327694 MAX 0.353623 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33222.4 LOAD: AVG 0.327694 MAX 0.345447 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33222.4 LDB: =============== DONE WITH MIGRATION ================ 33222.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42270000 -171.688 112.469 -3.32849 112.469 -478.772 -39.8185 -3.32849 -39.8185 -25.1353 GPRESSURE: 42270000 -217.741 213.059 -66.0471 117.776 -415.414 -100.162 302.872 -28.7291 18.4391 PRESSAVG: 42270000 21.9858 27.4047 56.1775 27.4047 -29.9469 -27.7386 56.1775 -27.7386 17.5442 GPRESSAVG: 42270000 21.8308 27.9887 54.5149 26.9963 -30.4614 -28.0141 55.484 -27.758 18.0601 TIMING: 42270000 CPU: 33222.4, 0.00922051/step Wall: 33222.4, 0.00922051/step, 19.7985 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42270000 1935.1021 10505.3825 6864.9504 95.2844 -81810.1206 771.3155 0.0000 0.0000 24652.1477 -36985.9380 313.2827 -61638.0857 -36806.7887 311.3683 -225.1984 -204.9055 350607.4268 3.1944 3.1432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42270000 WRITING COORDINATES TO DCD FILE AT STEP 42270000 WRITING COORDINATES TO RESTART FILE AT STEP 42270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42270500 -620.142 -7.57731 -179.158 -7.57731 221.333 -209.747 -179.158 -209.747 -251.459 GPRESSURE: 42270500 -524.202 -189.883 -0.359561 -33.0451 196.15 -156.018 80.013 -91.4718 -268.816 PRESSAVG: 42270500 3.17753 52.1933 -22.2541 52.1933 -38.7743 -15.6287 -22.2541 -15.6287 -18.3398 GPRESSAVG: 42270500 2.23355 53.1647 -23.0934 52.1611 -38.6724 -15.4973 -24.3679 -15.464 -16.9032 TIMING: 42270500 CPU: 33227, 0.00920397/step Wall: 33227, 0.00920397/step, 19.7617 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42270500 1920.0465 10469.8492 6888.2179 91.6121 -81352.7718 528.4294 0.0000 0.0000 24512.0010 -36942.6157 311.5017 -61454.6167 -36762.6084 311.2450 -216.7560 -198.9559 349606.0706 -17.9788 -17.7807 PRESSURE: 42271000 397.955 90.0486 -101.986 90.0486 -256.6 -31.6482 -101.986 -31.6482 -481.916 GPRESSURE: 42271000 361.891 177.169 -56.2762 -3.41386 -198.632 2.92509 -64.8877 -40.0506 -387.181 PRESSAVG: 42271000 40.9229 39.8829 37.2751 39.8829 21.1573 -11.3849 37.2751 -11.3849 22.5351 GPRESSAVG: 42271000 41.6694 36.6628 37.8527 42.5302 22.5661 -10.0675 39.363 -13.9717 23.1314 TIMING: 42271000 CPU: 33231.6, 0.0092384/step Wall: 33231.6, 0.0092384/step, 19.8343 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42271000 1892.4602 10352.3596 6860.9332 96.5898 -81443.8210 658.6135 0.0000 0.0000 24406.0922 -37176.7724 310.1558 -61582.8646 -36992.6341 310.9689 -113.5203 -74.6407 350491.9635 28.2051 29.1223 LDB: ============= START OF LOAD BALANCING ============== 33236.8 LDB: ============== END OF LOAD BALANCING =============== 33236.8 LDB: =============== DONE WITH MIGRATION ================ 33236.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33237.2 LDB: Largest compute 1404 load 0.041754 is 12.7% of average load 0.328317 LDB: Average compute 0.011229 is 3.4% of average load 0.328317 LDB: TIME 33237.2 LOAD: AVG 0.328317 MAX 0.354703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33237.2 LOAD: AVG 0.328317 MAX 0.354703 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33237.2 LOAD: AVG 0.328317 MAX 0.346134 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33237.2 LDB: =============== DONE WITH MIGRATION ================ 33237.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42271500 12.011 11.6259 -95.7746 11.6259 -107.547 -90.5613 -95.7746 -90.5613 -709.265 GPRESSURE: 42271500 33.9626 54.1313 101.88 112.206 10.7847 -165.721 91.2581 -148.655 -730.69 PRESSAVG: 42271500 26.2458 53.9781 68.884 53.9781 -20.2013 28.2531 68.884 28.2531 -3.69792 GPRESSAVG: 42271500 26.1647 54.2416 69.0073 53.159 -21.2888 26.5266 67.3176 28.2345 -3.98135 TIMING: 42271500 CPU: 33236.2, 0.00925741/step Wall: 33236.2, 0.00925741/step, 19.8739 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42271500 1879.4848 10410.3363 6958.5153 86.2871 -81078.7466 485.3316 0.0000 0.0000 24208.1969 -37050.5946 307.6409 -61258.7915 -36870.1299 310.0594 -268.2672 -228.6477 350053.7616 0.7822 0.2982 PRESSURE: 42272000 155.692 -135.827 -13.7713 -135.827 186.329 -400.653 -13.7713 -400.653 307.603 GPRESSURE: 42272000 227.417 -160.997 50.2187 35.5944 223.892 -371.028 -73.4966 -237.152 284.707 PRESSAVG: 42272000 -13.8527 21.3426 61.9253 21.3426 3.03921 -44.0811 61.9253 -44.0811 -34.1176 GPRESSAVG: 42272000 -13.8537 23.1621 61.2593 20.3872 3.09424 -45.9752 62.2917 -43.0592 -33.3442 TIMING: 42272000 CPU: 33240.9, 0.00924449/step Wall: 33240.9, 0.00924449/step, 19.8448 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42272000 1879.5087 10443.1000 6911.8336 104.4804 -81376.0747 618.6923 0.0000 0.0000 24404.8025 -37013.6571 310.1394 -61418.4596 -36835.6714 309.2045 216.5412 245.3388 349757.0758 -14.9770 -14.7012 PRESSURE: 42272500 -83.2853 162.715 -1.95322 162.715 164.812 423.908 -1.95322 423.908 425.685 GPRESSURE: 42272500 -7.87573 139.131 -169.396 233.185 142.089 523.627 53.6718 306.179 414.364 PRESSAVG: 42272500 6.2804 50.4261 -19.1209 50.4261 -23.8225 -13.0796 -19.1209 -13.0796 8.20633 GPRESSAVG: 42272500 5.19142 48.8694 -17.151 50.2249 -21.9435 -13.8428 -18.314 -14.708 8.83812 TIMING: 42272500 CPU: 33245.5, 0.00928481/step Wall: 33245.5, 0.00928481/step, 19.9301 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42272500 1877.7699 10497.9538 6873.5852 93.3556 -81170.2095 692.8782 0.0000 0.0000 24467.0195 -36667.6472 310.9301 -61134.6667 -36493.0922 310.2053 169.0704 182.8590 349731.5717 -3.1119 -2.6380 LDB: ============= START OF LOAD BALANCING ============== 33251.7 LDB: ============== END OF LOAD BALANCING =============== 33251.7 LDB: =============== DONE WITH MIGRATION ================ 33251.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33252 LDB: Largest compute 898 load 0.040832 is 12.4% of average load 0.329655 LDB: Average compute 0.011267 is 3.4% of average load 0.329655 LDB: TIME 33252 LOAD: AVG 0.329655 MAX 0.35022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33252 LOAD: AVG 0.329655 MAX 0.35022 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33252 LOAD: AVG 0.329655 MAX 0.347365 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33252 LDB: =============== DONE WITH MIGRATION ================ 33252 Info: useSync: 1 useProxySync: 0 PRESSURE: 42273000 -95.7306 443.518 -133.343 443.518 50.3821 -251.867 -133.343 -251.867 101.564 GPRESSURE: 42273000 -73.4445 324.806 -132.419 463.596 173.492 -277.866 -117.189 -115.256 69.6734 PRESSAVG: 42273000 8.84413 73.2813 -7.33345 73.2813 37.4257 7.60815 -7.33345 7.60815 9.52972 GPRESSAVG: 42273000 11.3828 71.5231 -7.31406 73.1857 37.2136 6.99511 -8.70351 5.93745 9.4613 TIMING: 42273000 CPU: 33250.1, 0.00930055/step Wall: 33250.1, 0.00930055/step, 19.9626 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42273000 1930.3250 10374.2653 6862.5050 89.5499 -81508.4408 657.3343 0.0000 0.0000 24511.4327 -37083.0286 311.4945 -61594.4613 -36897.7283 311.1633 18.7384 56.5737 349913.1419 18.5999 19.3526 PRESSURE: 42273500 -448.928 157.212 -16.0936 157.212 126.682 -81.9525 -16.0936 -81.9525 463.231 GPRESSURE: 42273500 -478.647 86.1133 88.0901 67.4893 273.781 8.23064 -7.70471 -156.864 437.525 PRESSAVG: 42273500 28.598 41.0419 81.1736 41.0419 -92.0538 35.7906 81.1736 35.7906 -0.937642 GPRESSAVG: 42273500 29.6276 39.3857 81.06 41.6475 -92.6973 36.4061 81.1909 35.8802 0.517315 TIMING: 42273500 CPU: 33254.8, 0.00926885/step Wall: 33254.8, 0.00926885/step, 19.8933 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42273500 1845.5526 10413.5319 6867.5442 87.9467 -81192.7595 490.9594 0.0000 0.0000 24425.1407 -37062.0841 310.3979 -61487.2248 -36886.5914 309.4391 46.9950 77.5531 351599.2133 -21.4645 -20.8508 PRESSURE: 42274000 267.207 330.483 176.872 330.483 -160.803 68.5465 176.872 68.5465 -256.389 GPRESSURE: 42274000 179.617 479.816 157.407 467.135 -2.6888 155.459 300.705 99.7345 -202.331 PRESSAVG: 42274000 -51.9276 26.3092 25.3802 26.3092 27.6464 -15.8323 25.3802 -15.8323 19.9897 GPRESSAVG: 42274000 -52.765 24.1 24.7004 28.5381 27.0485 -17.4042 27.929 -15.9997 20.091 TIMING: 42274000 CPU: 33259.4, 0.00926497/step Wall: 33259.4, 0.00926497/step, 19.8837 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42274000 1872.3402 10439.9351 6925.8848 88.9245 -81556.0798 562.0308 0.0000 0.0000 24265.7763 -37401.1881 308.3726 -61666.9644 -37238.2733 308.9492 -49.9951 -8.4676 349121.4986 -1.4305 -1.8752 PRESSURE: 42274500 170.925 83.3331 186.055 83.3331 167.284 191.123 186.055 191.123 -601.599 GPRESSURE: 42274500 82.9749 183.292 23.5867 203.061 258.98 303.549 264.3 127.311 -565.151 PRESSAVG: 42274500 21.7249 9.78231 41.3897 9.78231 -32.1621 47.6213 41.3897 47.6213 -22.7892 GPRESSAVG: 42274500 20.8014 10.6914 41.5742 8.61359 -31.8304 47.226 39.9242 45.5759 -23.4951 TIMING: 42274500 CPU: 33264, 0.00923108/step Wall: 33264, 0.00923108/step, 19.8096 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42274500 1881.7984 10524.1393 6871.9846 101.9088 -81502.5469 603.5118 0.0000 0.0000 24473.0831 -37046.1209 311.0071 -61519.2039 -36868.3933 309.3829 -87.7968 -74.3987 350835.0469 -11.0755 -11.5080 LDB: ============= START OF LOAD BALANCING ============== 33266.5 LDB: ============== END OF LOAD BALANCING =============== 33266.5 LDB: =============== DONE WITH MIGRATION ================ 33266.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33266.9 LDB: Largest compute 3084 load 0.041237 is 12.5% of average load 0.329942 LDB: Average compute 0.011243 is 3.4% of average load 0.329942 LDB: TIME 33266.9 LOAD: AVG 0.329942 MAX 0.356544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33266.9 LOAD: AVG 0.329942 MAX 0.356544 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33266.9 LOAD: AVG 0.329942 MAX 0.347829 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33266.9 LDB: =============== DONE WITH MIGRATION ================ 33266.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42275000 123.104 80.2805 -424.509 80.2805 17.06 -50.0818 -424.509 -50.0818 -7.21127 GPRESSURE: 42275000 146.711 8.83636 -323.361 -58.0697 124.144 14.86 -365.681 -74.5168 -25.8395 PRESSAVG: 42275000 22.5372 66.5609 -19.898 66.5609 -51.9819 78.2707 -19.898 78.2707 32.3296 GPRESSAVG: 42275000 23.7078 65.3101 -20.3537 64.3245 -52.7827 77.8217 -20.3624 78.4149 33.6648 TIMING: 42275000 CPU: 33268.7, 0.00927413/step Wall: 33268.7, 0.00927413/step, 19.9007 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42275000 1865.9428 10385.2144 6898.7917 93.4703 -81730.1744 815.6098 0.0000 0.0000 24503.1517 -37167.9936 311.3892 -61671.1453 -36991.8199 310.7313 44.3175 81.6717 350911.1628 0.9616 1.5300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42275000 WRITING COORDINATES TO DCD FILE AT STEP 42275000 WRITING COORDINATES TO RESTART FILE AT STEP 42275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42275500 462.361 -52.7499 74.7625 -52.7499 -290.623 -228.048 74.7625 -228.048 528.785 GPRESSURE: 42275500 441.381 3.42462 144.028 46.9831 -298.311 -395.106 61.8135 -41.4739 535.425 PRESSAVG: 42275500 -1.12865 62.1798 13.8818 62.1798 -41.6921 25.0524 13.8818 25.0524 -9.75923 GPRESSAVG: 42275500 -1.49326 64.9824 13.3398 62.5151 -39.6383 25.4389 11.8099 25.4808 -11.0604 TIMING: 42275500 CPU: 33273.3, 0.00928781/step Wall: 33273.3, 0.00928781/step, 19.9288 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42275500 1893.7146 10454.3208 6896.2215 92.2956 -81892.8607 817.4035 0.0000 0.0000 24462.7602 -37276.1444 310.8759 -61738.9046 -37086.8963 309.6994 233.5077 226.1652 349865.4536 -17.5267 -17.3973 PRESSURE: 42276000 210.527 -167.576 -168.085 -167.576 478.994 -192.81 -168.085 -192.81 -213.239 GPRESSURE: 42276000 262.51 -28.0145 -52.4831 54.7837 466.79 -140.565 -145.967 -16.628 -176.441 PRESSAVG: 42276000 -42.6276 1.1802 -4.86366 1.1802 33.6181 76.0931 -4.86366 76.0931 -7.61973 GPRESSAVG: 42276000 -43.1051 2.77841 -3.37496 3.69928 32.9096 77.3636 -3.76536 76.3096 -8.67091 TIMING: 42276000 CPU: 33278, 0.00932421/step Wall: 33278, 0.00932421/step, 20.0056 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42276000 1929.6569 10508.4278 6808.0661 84.6744 -81770.9512 651.0117 0.0000 0.0000 24228.1518 -37560.9624 307.8945 -61789.1142 -37386.2638 308.7454 158.7610 184.2863 349023.5281 -5.5431 -6.2888 LDB: ============= START OF LOAD BALANCING ============== 33281.4 LDB: ============== END OF LOAD BALANCING =============== 33281.4 LDB: =============== DONE WITH MIGRATION ================ 33281.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33281.7 LDB: Largest compute 1338 load 0.042948 is 13.0% of average load 0.330311 LDB: Average compute 0.011293 is 3.4% of average load 0.330311 LDB: TIME 33281.7 LOAD: AVG 0.330311 MAX 0.357629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33281.7 LOAD: AVG 0.330311 MAX 0.357629 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33281.7 LOAD: AVG 0.330311 MAX 0.348184 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33281.7 LDB: =============== DONE WITH MIGRATION ================ 33281.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42276500 -527.233 143.514 -732.807 143.514 -127.529 368.89 -732.807 368.89 -293.665 GPRESSURE: 42276500 -383.914 196.708 -527.469 -50.6381 -218.983 284.437 -730.648 434.145 -272.897 PRESSAVG: 42276500 -58.9132 34.9262 -69.8549 34.9262 46.6033 11.3816 -69.8549 11.3816 2.01582 GPRESSAVG: 42276500 -58.1187 34.5297 -69.4695 32.4086 46.7122 9.89286 -70.3916 13.3039 5.15289 TIMING: 42276500 CPU: 33282.7, 0.00940726/step Wall: 33282.7, 0.00940726/step, 20.1825 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42276500 1893.3854 10403.5276 6911.6353 99.1971 -81642.3578 688.2761 0.0000 0.0000 24207.4083 -37438.9280 307.6309 -61646.3364 -37256.6133 308.8095 -316.1421 -291.9312 350187.3708 -3.4314 -2.0845 PRESSURE: 42277000 -645.146 421.751 -103.989 421.751 159.454 -39.0034 -103.989 -39.0034 -404.892 GPRESSURE: 42277000 -525.644 323.833 -159.085 346.669 120.418 123.623 -13.518 33.3995 -449.374 PRESSAVG: 42277000 -49.9453 43.4159 -28.2093 43.4159 -8.05737 52.7725 -28.2093 52.7725 -2.68406 GPRESSAVG: 42277000 -50.4879 44.0496 -29.4726 44.2378 -8.46909 53.7404 -29.1419 52.5998 -1.4347 TIMING: 42277000 CPU: 33287.4, 0.00937664/step Wall: 33287.4, 0.00937664/step, 20.1155 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42277000 1950.4694 10403.1820 6903.0099 99.4969 -81346.4737 480.0846 0.0000 0.0000 24418.2189 -37092.0121 310.3099 -61510.2310 -36907.3891 310.1117 -296.8613 -284.8666 350199.8366 -20.2289 -20.1306 PRESSURE: 42277500 -346.92 52.7127 -357.417 52.7127 50.3845 88.5738 -357.417 88.5738 211.661 GPRESSURE: 42277500 -471.219 60.6499 -397.738 41.225 225.213 187.332 -425.505 118.136 245.964 PRESSAVG: 42277500 -18.1573 -46.2097 -70.3558 -46.2097 -10.6376 18.8063 -70.3558 18.8063 10.5632 GPRESSAVG: 42277500 -17.1754 -46.3235 -72.41 -45.5783 -11.0729 17.6102 -69.1899 19.3386 11.0156 TIMING: 42277500 CPU: 33292, 0.00929641/step Wall: 33292, 0.00929641/step, 19.9421 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42277500 1933.3350 10537.8640 6897.8984 89.2387 -81757.8007 634.8198 0.0000 0.0000 24435.7197 -37228.9252 310.5323 -61664.6448 -37058.5767 309.9752 -28.2913 -0.0142 349360.6195 -6.0772 -5.7442 LDB: ============= START OF LOAD BALANCING ============== 33296.3 LDB: ============== END OF LOAD BALANCING =============== 33296.3 LDB: =============== DONE WITH MIGRATION ================ 33296.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33296.7 LDB: Largest compute 1338 load 0.041763 is 12.7% of average load 0.328838 LDB: Average compute 0.011217 is 3.4% of average load 0.328838 LDB: TIME 33296.7 LOAD: AVG 0.328838 MAX 0.355509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33296.7 LOAD: AVG 0.328838 MAX 0.355509 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33296.7 LOAD: AVG 0.328838 MAX 0.345936 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33296.7 LDB: =============== DONE WITH MIGRATION ================ 33296.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42278000 9.43172 91.3375 55.9953 91.3375 -125.012 62.6938 55.9953 62.6938 247.738 GPRESSURE: 42278000 152.756 58.5798 37.9354 -24.5219 -157.864 -81.1516 245.328 26.6743 235.012 PRESSAVG: 42278000 -42.2237 -20.9336 0.139228 -20.9336 28.5616 45.3178 0.139228 45.3178 17.3751 GPRESSAVG: 42278000 -43.388 -19.6456 -0.575713 -21.0124 27.4328 48.2536 2.66308 44.6434 18.9139 TIMING: 42278000 CPU: 33296.7, 0.00934553/step Wall: 33296.7, 0.00934553/step, 20.0462 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42278000 1932.3648 10478.2477 6913.6696 87.2790 -81439.8356 754.5449 0.0000 0.0000 24398.5487 -36875.1809 310.0599 -61273.7296 -36695.6731 310.9449 44.0525 76.6346 350468.3468 1.2377 0.9862 PRESSURE: 42278500 246.581 4.54744 -60.3172 4.54744 84.165 -253.913 -60.3172 -253.913 -34.5896 GPRESSURE: 42278500 386.946 -326.472 -71.7163 60.673 156.659 -358.95 -70.2582 -267.473 -113.663 PRESSAVG: 42278500 -20.8946 -12.3984 24.1255 -12.3984 -30.5909 -35.4839 24.1255 -35.4839 4.28929 GPRESSAVG: 42278500 -20.4204 -13.4804 22.6425 -12.4774 -31.0529 -34.9765 24.2039 -36.5088 3.41086 TIMING: 42278500 CPU: 33301.3, 0.00919586/step Wall: 33301.3, 0.00919586/step, 19.7238 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42278500 1954.7579 10429.9042 6893.3351 83.5277 -81568.6681 586.4843 0.0000 0.0000 24494.6401 -37126.0187 311.2811 -61620.6588 -36942.4282 310.6948 98.7189 143.3139 349739.7575 -15.7321 -16.0208 PRESSURE: 42279000 -43.7532 94.3039 14.0779 94.3039 -347.81 -398.316 14.0779 -398.316 291.296 GPRESSURE: 42279000 -145.055 77.5915 -247.276 220.645 -210.843 -466.459 13.1047 -294.457 234.948 PRESSAVG: 42279000 50.9137 -21.2383 10.2954 -21.2383 -41.6336 -12.5398 10.2954 -12.5398 -2.45557 GPRESSAVG: 42279000 50.9609 -22.0198 12.1291 -21.4059 -40.3083 -14.0264 11.0316 -14.7575 -2.88783 TIMING: 42279000 CPU: 33305.9, 0.00922937/step Wall: 33305.9, 0.00922937/step, 19.7944 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42279000 1955.3033 10579.6122 6906.2638 83.9066 -81446.4787 533.4184 0.0000 0.0000 24366.6606 -37021.3138 309.6547 -61387.9744 -36849.3132 310.1056 -33.4225 -40.3170 349717.9857 2.2748 2.5882 LDB: ============= START OF LOAD BALANCING ============== 33311.1 LDB: ============== END OF LOAD BALANCING =============== 33311.1 LDB: =============== DONE WITH MIGRATION ================ 33311.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33311.5 LDB: Largest compute 1338 load 0.042491 is 12.9% of average load 0.330436 LDB: Average compute 0.011291 is 3.4% of average load 0.330436 LDB: TIME 33311.5 LOAD: AVG 0.330436 MAX 0.368073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33311.5 LOAD: AVG 0.330436 MAX 0.368073 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33311.5 LOAD: AVG 0.330436 MAX 0.347936 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33311.5 LDB: =============== DONE WITH MIGRATION ================ 33311.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42279500 66.9941 192.522 178.089 192.522 -430.589 -3.89817 178.089 -3.89817 40.8372 GPRESSURE: 42279500 64.5095 262.799 193.789 109.142 -316.23 -155.113 133.405 127.746 55.9401 PRESSAVG: 42279500 -11.3218 25.9959 40.6843 25.9959 50.9989 23.2457 40.6843 23.2457 24.4181 GPRESSAVG: 42279500 -11.6051 26.9796 39.4562 25.2191 52.2315 22.8123 40.3598 24.0381 25.0524 TIMING: 42279500 CPU: 33310.6, 0.00930912/step Wall: 33310.6, 0.00930912/step, 19.9642 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42279500 1906.7315 10514.2330 6856.5027 85.4615 -81551.4664 577.4784 0.0000 0.0000 24491.5181 -37119.5412 311.2414 -61611.0593 -36945.3452 310.2576 -107.5860 -65.2602 349715.0861 21.3651 21.8930 PRESSURE: 42280000 -707.723 202.129 -83.038 202.129 -435.096 89.7596 -83.038 89.7596 -155.42 GPRESSURE: 42280000 -746.819 238.733 89.9587 389.015 -259.683 -7.82111 -104.142 192.084 -155.983 PRESSAVG: 42280000 6.92542 36.4323 -1.23059 36.4323 -17.2928 48.7556 -1.23059 48.7556 22.8565 GPRESSAVG: 42280000 7.06327 36.8596 -3.16091 36.5446 -18.8542 50.187 -0.717442 49.7777 21.2508 TIMING: 42280000 CPU: 33315.2, 0.00925261/step Wall: 33315.2, 0.00925261/step, 19.8417 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42280000 1950.1508 10226.3608 6850.0023 95.0444 -81448.7968 525.9308 0.0000 0.0000 24414.5024 -37386.8053 310.2627 -61801.3077 -37204.5180 309.6427 -432.7465 -387.4951 349786.9712 4.1631 3.1533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42280000 WRITING COORDINATES TO DCD FILE AT STEP 42280000 WRITING COORDINATES TO RESTART FILE AT STEP 42280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42280500 466.691 108.743 -140.37 108.743 523.525 239.315 -140.37 239.315 161.173 GPRESSURE: 42280500 450.458 146.171 -54.1114 -70.8793 448.638 207.988 -134.822 279.634 221.462 PRESSAVG: 42280500 15.9353 73.4168 0.133244 73.4168 47.2724 -25.6707 0.133244 -25.6707 32.8294 GPRESSAVG: 42280500 15.0075 72.8738 2.26269 74.2082 46.9638 -24.4957 0.739458 -26.8383 32.7267 TIMING: 42280500 CPU: 33319.8, 0.00922471/step Wall: 33319.8, 0.00922471/step, 19.7806 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42280500 1972.0780 10473.7132 6859.1107 82.6626 -81735.1388 798.5722 0.0000 0.0000 24381.3219 -37167.6802 309.8410 -61549.0020 -36999.2830 309.6682 383.7963 373.5190 347973.0508 32.0124 31.5660 LDB: ============= START OF LOAD BALANCING ============== 33325.9 LDB: ============== END OF LOAD BALANCING =============== 33325.9 LDB: =============== DONE WITH MIGRATION ================ 33325.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33326.3 LDB: Largest compute 898 load 0.041329 is 12.5% of average load 0.329723 LDB: Average compute 0.011250 is 3.4% of average load 0.329723 LDB: TIME 33326.3 LOAD: AVG 0.329723 MAX 0.358737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33326.3 LOAD: AVG 0.329723 MAX 0.358737 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33326.3 LOAD: AVG 0.329723 MAX 0.347455 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33326.3 LDB: =============== DONE WITH MIGRATION ================ 33326.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42281000 52.5212 299.534 4.0209 299.534 650.652 343.472 4.0209 343.472 -6.72466 GPRESSURE: 42281000 158.046 225.372 92.1395 324.837 657.517 161.082 84.4492 370.348 -38.0654 PRESSAVG: 42281000 -22.3485 117.457 -52.4347 117.457 52.5718 23.3382 -52.4347 23.3382 -4.27503 GPRESSAVG: 42281000 -23.3013 118.619 -52.3448 117.826 50.6993 23.3628 -53.7003 21.7584 -4.15808 TIMING: 42281000 CPU: 33324.4, 0.00924052/step Wall: 33324.4, 0.00924052/step, 19.8132 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42281000 1921.8482 10378.0499 6894.0905 103.2310 -81653.2933 839.4284 0.0000 0.0000 24440.5635 -37076.0819 310.5939 -61516.6453 -36895.4392 310.7560 232.1495 259.1656 349700.2194 8.6494 7.7466 PRESSURE: 42281500 -123.371 -275.702 247.894 -275.702 32.1476 -264.616 247.894 -264.616 -172.2 GPRESSURE: 42281500 -185.094 -306.378 357.668 -226.607 80.1092 -145.307 41.4501 -327.775 -135.738 PRESSAVG: 42281500 -18.1833 42.3288 -59.384 42.3288 27.9555 47.005 -59.384 47.005 -7.67834 GPRESSAVG: 42281500 -16.6565 41.6357 -61.4963 43.8234 28.571 47.7139 -59.4916 47.2315 -9.40907 TIMING: 42281500 CPU: 33329, 0.00926985/step Wall: 33329, 0.00926985/step, 19.8748 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42281500 1977.9415 10329.6212 6947.1070 93.0903 -81440.3618 629.4945 0.0000 0.0000 24536.2575 -36926.8497 311.8100 -61463.1073 -36737.5568 311.0758 -87.8079 -80.2409 349211.4331 0.6979 0.8351 PRESSURE: 42282000 346.498 171.816 136.835 171.816 341.824 268.408 136.835 268.408 110.779 GPRESSURE: 42282000 349.464 179.306 32.8937 100.384 315.971 293.436 77.8922 233.589 218.482 PRESSAVG: 42282000 -1.16861 28.0055 -36.1732 28.0055 10.3899 58.8884 -36.1732 58.8884 -4.12058 GPRESSAVG: 42282000 -2.63092 27.7833 -37.0995 28.8266 8.45916 60.6838 -36.3044 58.6292 -5.50025 TIMING: 42282000 CPU: 33333.7, 0.00925736/step Wall: 33333.7, 0.00925736/step, 19.8467 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42282000 1852.5458 10456.1513 6864.4895 81.3694 -81345.2429 558.3953 0.0000 0.0000 24285.2326 -37247.0590 308.6199 -61532.2915 -37063.9525 310.0725 266.3670 294.6392 349949.9124 1.7002 0.1093 PRESSURE: 42282500 244.822 464.594 184.576 464.594 -216.969 -118.778 184.576 -118.778 121.282 GPRESSURE: 42282500 101.561 309.402 213.142 491.807 -31.5814 -34.7279 -44.4218 -340.868 114.304 PRESSAVG: 42282500 23.874 36.9346 25.8279 36.9346 -43.9926 33.08 25.8279 33.08 -32.064 GPRESSAVG: 42282500 23.9114 36.4738 25.3693 37.6715 -45.4398 32.3168 24.111 32.7489 -29.8922 TIMING: 42282500 CPU: 33338.3, 0.00922588/step Wall: 33338.3, 0.00922588/step, 19.778 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42282500 1956.8306 10353.7003 6820.3626 82.8582 -81450.7371 604.8745 0.0000 0.0000 24446.9796 -37185.1312 310.6754 -61632.1108 -36999.4315 309.7532 49.7118 61.4279 350195.2744 -17.3942 -17.1402 LDB: ============= START OF LOAD BALANCING ============== 33340.8 LDB: ============== END OF LOAD BALANCING =============== 33340.8 LDB: =============== DONE WITH MIGRATION ================ 33340.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33341.1 LDB: Largest compute 3020 load 0.043133 is 13.1% of average load 0.329495 LDB: Average compute 0.011251 is 3.4% of average load 0.329495 LDB: TIME 33341.1 LOAD: AVG 0.329495 MAX 0.355886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33341.1 LOAD: AVG 0.329495 MAX 0.355886 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33341.1 LOAD: AVG 0.329495 MAX 0.347173 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33341.1 LDB: =============== DONE WITH MIGRATION ================ 33341.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42283000 -444.619 288.488 -100.768 288.488 -449.282 279.348 -100.768 279.348 -702.184 GPRESSURE: 42283000 -479.144 264.303 -107.863 449.432 -228.769 238.199 81.1871 276.733 -798.194 PRESSAVG: 42283000 -22.5004 45.6057 -6.34239 45.6057 38.5729 14.8056 -6.34239 14.8056 23.2195 GPRESSAVG: 42283000 -22.0263 42.267 -4.96357 48.8637 40.365 13.3636 -6.61577 16.0882 20.8439 TIMING: 42283000 CPU: 33342.9, 0.00920843/step Wall: 33342.9, 0.00920843/step, 19.7393 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42283000 1932.3793 10382.9975 6827.3818 94.1767 -81189.9342 448.6546 0.0000 0.0000 24155.3278 -37349.0165 306.9690 -61504.3443 -37183.2644 309.0684 -532.0283 -502.0360 350463.9751 13.0973 13.0609 PRESSURE: 42283500 172.636 319.678 348.119 319.678 -265.443 209.469 348.119 209.469 -492.044 GPRESSURE: 42283500 179.997 198.201 372.262 411.461 -310.915 67.4685 347.15 327.369 -351.308 PRESSAVG: 42283500 -45.7379 -8.26303 -31.1512 -8.26303 31.2996 0.43515 -31.1512 0.43515 18.3542 GPRESSAVG: 42283500 -46.0783 -9.22233 -31.6375 -7.69578 30.3268 1.3817 -30.5128 -0.17844 19.5907 TIMING: 42283500 CPU: 33347.5, 0.00920572/step Wall: 33347.5, 0.00920572/step, 19.7322 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42283500 1942.4371 10339.0755 6873.4646 81.8394 -81388.5315 590.4142 0.0000 0.0000 24272.4671 -37288.8336 308.4577 -61561.3007 -37114.8031 309.3035 -194.9507 -160.7419 350501.1315 1.3053 1.2797 PRESSURE: 42284000 39.6859 -276.528 -278.191 -276.528 -59.8856 -75.5838 -278.191 -75.5838 -86.5234 GPRESSURE: 42284000 82.3085 -166.712 -138.987 -472.151 -50.9314 185.439 -211.073 -227.502 -98.8856 PRESSAVG: 42284000 34.0736 58.5546 -91.9837 58.5546 4.28996 24.4462 -91.9837 24.4462 -10.5502 GPRESSAVG: 42284000 35.6368 60.7024 -90.3729 59.4253 3.7568 25.1082 -90.8233 22.0384 -11.7716 TIMING: 42284000 CPU: 33352.1, 0.00923035/step Wall: 33352.1, 0.00923035/step, 19.7837 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42284000 1900.8503 10610.5632 6854.0901 92.6653 -81505.8028 608.8152 0.0000 0.0000 24290.3715 -37148.4472 308.6852 -61438.8187 -36980.8170 310.0603 -35.5744 -22.5028 348859.3157 9.2711 9.2073 LDB: ============= START OF LOAD BALANCING ============== 33355.5 LDB: ============== END OF LOAD BALANCING =============== 33355.5 LDB: =============== DONE WITH MIGRATION ================ 33355.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33355.9 LDB: Largest compute 454 load 0.042966 is 13.0% of average load 0.330011 LDB: Average compute 0.011281 is 3.4% of average load 0.330011 LDB: TIME 33355.9 LOAD: AVG 0.330011 MAX 0.357155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33355.9 LOAD: AVG 0.330011 MAX 0.357155 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33355.9 LOAD: AVG 0.330011 MAX 0.3479 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33355.9 LDB: =============== DONE WITH MIGRATION ================ 33355.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42284500 260.517 359.695 -94.3826 359.695 -66.405 42.6453 -94.3826 42.6453 369.576 GPRESSURE: 42284500 202.799 356.975 -214.433 169.868 -17.7564 85.8513 -144.119 -71.8977 478.004 PRESSAVG: 42284500 12.4713 4.52297 8.33795 4.52297 46.5301 -1.06548 8.33795 -1.06548 27.3491 GPRESSAVG: 42284500 9.92623 4.20137 10.0282 4.22941 48.0757 -0.868046 5.9325 -0.324369 26.5962 TIMING: 42284500 CPU: 33356.8, 0.00929079/step Wall: 33356.8, 0.00929079/step, 19.912 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42284500 1927.8930 10607.8673 6863.3681 91.8527 -81496.8181 535.3675 0.0000 0.0000 24524.0265 -36946.4430 311.6545 -61470.4694 -36775.8285 310.8438 187.8961 221.0156 350473.0689 28.7835 28.1994 PRESSURE: 42285000 -140.985 -109.128 -37.7243 -109.128 302.171 -34.0858 -37.7243 -34.0858 444.335 GPRESSURE: 42285000 15.2773 -152.723 47.374 -91.3453 190.052 -80.9169 63.2828 -13.3972 449.684 PRESSAVG: 42285000 -1.28423 44.2478 -38.6945 44.2478 -13.127 -14.3574 -38.6945 -14.3574 -8.82447 GPRESSAVG: 42285000 -3.1638 45.8435 -38.0306 43.6563 -11.8631 -14.7213 -36.6097 -13.6482 -7.94546 TIMING: 42285000 CPU: 33361.4, 0.00923962/step Wall: 33361.4, 0.00923962/step, 19.801 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42285000 1881.3676 10407.4914 6847.5761 73.3709 -81239.2205 485.1337 0.0000 0.0000 24284.5662 -37259.7146 308.6114 -61544.2808 -37082.1631 310.8664 201.8405 218.3379 351051.5939 -7.7453 -7.6575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42285000 WRITING COORDINATES TO DCD FILE AT STEP 42285000 WRITING COORDINATES TO RESTART FILE AT STEP 42285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42285500 -97.7904 268.818 355.918 268.818 -30.141 205.198 355.918 205.198 331.291 GPRESSURE: 42285500 -140.613 204.356 455.351 272.958 -42.0498 154.179 101.745 59.6035 484.722 PRESSAVG: 42285500 -37.1661 -15.5256 -47.1061 -15.5256 66.4999 19.8508 -47.1061 19.8508 -12.7816 GPRESSAVG: 42285500 -34.5816 -16.1521 -46.7736 -16.5037 66.3783 19.5658 -48.5801 18.441 -12.997 TIMING: 42285500 CPU: 33366, 0.00923203/step Wall: 33366, 0.00923203/step, 19.7835 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42285500 1936.9137 10463.4334 6838.5179 83.7830 -81610.1818 580.7565 0.0000 0.0000 24150.8833 -37555.8941 306.9126 -61706.7774 -37387.7011 307.9603 67.7866 100.6863 349297.8274 5.5174 6.2666 LDB: ============= START OF LOAD BALANCING ============== 33370.3 LDB: ============== END OF LOAD BALANCING =============== 33370.3 LDB: =============== DONE WITH MIGRATION ================ 33370.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33370.7 LDB: Largest compute 1140 load 0.042093 is 12.8% of average load 0.329130 LDB: Average compute 0.011259 is 3.4% of average load 0.329130 LDB: TIME 33370.7 LOAD: AVG 0.32913 MAX 0.3527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33370.7 LOAD: AVG 0.32913 MAX 0.3527 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33370.7 LOAD: AVG 0.32913 MAX 0.345563 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33370.7 LDB: =============== DONE WITH MIGRATION ================ 33370.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42286000 353.424 -85.6313 -230.156 -85.6313 9.75706 35.5933 -230.156 35.5933 430.868 GPRESSURE: 42286000 336.19 -144.898 -215.286 136.973 36.1511 -1.91506 -316.991 174.427 466.86 PRESSAVG: 42286000 -35.1088 -13.3595 -96.7073 -13.3595 1.55798 25.4893 -96.7073 25.4893 20.7401 GPRESSAVG: 42286000 -36.4227 -12.6072 -95.3935 -11.2286 1.11119 26.0944 -96.8789 26.5061 21.3309 TIMING: 42286000 CPU: 33370.6, 0.00922493/step Wall: 33370.6, 0.00922493/step, 19.767 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42286000 1892.8546 10449.4006 6830.1210 95.1240 -81371.7351 558.2840 0.0000 0.0000 24401.0062 -37144.9445 310.0912 -61545.9508 -36971.7341 309.0071 264.6831 279.7338 349408.4988 -4.2702 -4.6602 PRESSURE: 42286500 2.23827 77.6431 -119.409 77.6431 157.691 -86.2684 -119.409 -86.2684 -353.891 GPRESSURE: 42286500 -69.599 6.30694 2.06189 203.07 196.542 97.5118 -203.584 -37.4755 -264.649 PRESSAVG: 42286500 -6.89585 -11.4007 18.4034 -11.4007 4.10033 20.8849 18.4034 20.8849 15.7553 GPRESSAVG: 42286500 -8.27145 -13.6642 16.7784 -11.2364 4.37661 22.5567 21.2434 21.9521 16.9737 TIMING: 42286500 CPU: 33375.2, 0.00918732/step Wall: 33375.2, 0.00918732/step, 19.6851 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42286500 1914.4375 10300.7470 6846.5985 86.1900 -81616.3863 658.1882 0.0000 0.0000 24450.9369 -37359.2882 310.7257 -61810.2251 -37191.1815 310.5758 -64.6539 -45.9022 349543.8904 4.3199 4.3596 PRESSURE: 42287000 281.611 -204.039 227.426 -204.039 56.5594 -71.766 227.426 -71.766 231.66 GPRESSURE: 42287000 303.381 -107.803 173.667 -257.227 -0.904305 -15.7515 356.795 -199.336 290.191 PRESSAVG: 42287000 -6.98801 31.3526 19.4157 31.3526 26.7535 89.4143 19.4157 89.4143 -12.3822 GPRESSAVG: 42287000 -5.07631 30.2033 19.5942 30.1529 25.0606 87.4909 19.2121 89.967 -14.3656 TIMING: 42287000 CPU: 33379.8, 0.00924265/step Wall: 33379.8, 0.00924265/step, 19.8024 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42287000 1856.0432 10334.9034 6830.5587 92.8268 -81778.9948 818.1538 0.0000 0.0000 24389.0532 -37457.4557 309.9393 -61846.5089 -37271.6692 308.9888 189.9438 197.5559 349940.9985 2.4611 1.8729 LDB: ============= START OF LOAD BALANCING ============== 33385 LDB: ============== END OF LOAD BALANCING =============== 33385 LDB: =============== DONE WITH MIGRATION ================ 33385 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33385.4 LDB: Largest compute 3084 load 0.047674 is 14.5% of average load 0.328453 LDB: Average compute 0.011214 is 3.4% of average load 0.328453 LDB: TIME 33385.4 LOAD: AVG 0.328453 MAX 0.354646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33385.4 LOAD: AVG 0.328453 MAX 0.354646 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33385.4 LOAD: AVG 0.328453 MAX 0.346091 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33385.4 LDB: =============== DONE WITH MIGRATION ================ 33385.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42287500 136.18 147.952 23.815 147.952 597.388 -247.127 23.815 -247.127 251.331 GPRESSURE: 42287500 -8.03528 126.983 1.71005 112.506 673.112 -178.893 -3.46326 -253.47 361.733 PRESSAVG: 42287500 -80.8831 -52.1896 26.8523 -52.1896 44.7466 28.0346 26.8523 28.0346 43.8406 GPRESSAVG: 42287500 -79.5562 -53.8671 28.0868 -52.4772 46.4606 27.4192 24.6154 27.5179 43.8166 TIMING: 42287500 CPU: 33384.4, 0.00924426/step Wall: 33384.4, 0.00924426/step, 19.8045 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42287500 1918.7931 10399.2424 6854.5735 85.7267 -81462.8520 583.2856 0.0000 0.0000 24492.1571 -37129.0736 311.2495 -61621.2307 -36959.7905 309.3196 328.2996 342.2699 350265.6694 2.5680 3.5737 PRESSURE: 42288000 -66.4422 28.219 75.918 28.219 238.509 -236.338 75.918 -236.338 111.387 GPRESSURE: 42288000 -30.5252 -131.544 178.623 -38.759 381.204 -169.535 21.4548 -110.894 43.2219 PRESSAVG: 42288000 -22.4798 -49.6253 -29.2248 -49.6253 39.5382 -6.52238 -29.2248 -6.52238 3.11529 GPRESSAVG: 42288000 -23.2124 -48.0811 -30.4778 -50.3431 40.2005 -4.25082 -27.7677 -6.58892 3.95272 TIMING: 42288000 CPU: 33389, 0.0091805/step Wall: 33389, 0.0091805/step, 19.6667 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42288000 1919.0897 10394.2961 6816.3987 90.1134 -81642.3774 715.3612 0.0000 0.0000 24363.0403 -37344.0781 309.6087 -61707.1183 -37169.9114 309.5984 94.4845 131.3003 350924.5700 6.7246 6.9803 PRESSURE: 42288500 238.191 -63.7644 -220.883 -63.7644 -229.964 -27.2673 -220.883 -27.2673 431.927 GPRESSURE: 42288500 101.105 168.966 -43.5346 97.947 -165.354 -7.12172 -78.8369 -11.8681 538.241 PRESSAVG: 42288500 -27.59 -1.13432 -63.3452 -1.13432 24.0446 -4.37824 -63.3452 -4.37824 9.59032 GPRESSAVG: 42288500 -26.3773 -0.337096 -65.3296 -0.43945 24.1802 -4.82433 -61.6043 -3.84832 8.55057 TIMING: 42288500 CPU: 33393.7, 0.0092389/step Wall: 33393.7, 0.0092389/step, 19.7905 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42288500 1901.5620 10546.2403 6813.5931 91.9362 -81559.1416 522.5075 0.0000 0.0000 24243.9857 -37439.3169 308.0957 -61683.3025 -37273.8075 308.8002 146.7181 157.9976 349234.4047 2.0150 2.1178 LDB: ============= START OF LOAD BALANCING ============== 33399.8 LDB: ============== END OF LOAD BALANCING =============== 33399.8 LDB: =============== DONE WITH MIGRATION ================ 33399.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33400.2 LDB: Largest compute 454 load 0.043881 is 13.3% of average load 0.329251 LDB: Average compute 0.011267 is 3.4% of average load 0.329251 LDB: TIME 33400.2 LOAD: AVG 0.329251 MAX 0.353765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33400.2 LOAD: AVG 0.329251 MAX 0.353765 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33400.2 LOAD: AVG 0.329251 MAX 0.347046 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33400.2 LDB: =============== DONE WITH MIGRATION ================ 33400.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42289000 179.631 70.6007 -7.36361 70.6007 -380.559 140.119 -7.36361 140.119 -148.019 GPRESSURE: 42289000 113.485 59.7533 -69.9348 202.391 -275.82 345.348 -140.083 228.308 -93.8467 PRESSAVG: 42289000 -77.3831 34.7638 -21.561 34.7638 20.9505 15.1345 -21.561 15.1345 46.4291 GPRESSAVG: 42289000 -76.1241 35.2568 -21.0235 33.3772 19.6573 15.9429 -21.8477 15.2803 45.9903 TIMING: 42289000 CPU: 33398.3, 0.00923071/step Wall: 33398.3, 0.00923071/step, 19.7717 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42289000 1887.3998 10343.3203 6849.8096 84.7100 -81399.2867 526.2212 0.0000 0.0000 24374.4543 -37333.3715 309.7537 -61707.8259 -37149.3711 309.0446 -116.3154 -85.3939 349157.2676 -3.3345 -3.4922 PRESSURE: 42289500 -102.096 302.763 525.358 302.763 296.24 57.6698 525.358 57.6698 -4.58284 GPRESSURE: 42289500 -3.63405 206.393 452.573 377.232 150.448 38.8016 562.402 19.4071 88.6718 PRESSAVG: 42289500 -6.58436 -18.945 14.1151 -18.945 -25.2394 53.457 14.1151 53.457 13.2335 GPRESSAVG: 42289500 -6.51377 -17.749 11.166 -19.7812 -26.1245 53.0043 12.3658 55.9687 13.4748 TIMING: 42289500 CPU: 33402.9, 0.00918652/step Wall: 33402.9, 0.00918652/step, 19.6757 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42289500 1895.1010 10531.8180 6812.4057 89.1968 -81501.3364 676.2571 0.0000 0.0000 24445.6992 -37050.8587 310.6591 -61496.5579 -36876.4616 309.9256 63.1870 78.4951 351040.0995 -6.1968 -6.3878 PRESSURE: 42290000 206.393 -76.8725 172.499 -76.8725 139.194 -114.191 172.499 -114.191 609.422 GPRESSURE: 42290000 233.1 -203.774 96.6005 -128.308 87.2815 -33.2165 313.825 -173.533 697.259 PRESSAVG: 42290000 8.97542 13.152 -44.1525 13.152 -11.8246 -4.89303 -44.1525 -4.89303 -29.1218 GPRESSAVG: 42290000 10.0531 14.0677 -41.6937 15.2835 -9.93948 -2.80909 -43.4964 -5.74237 -30.933 TIMING: 42290000 CPU: 33407.4, 0.0091493/step Wall: 33407.4, 0.0091493/step, 19.5947 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42290000 1860.4009 10366.5842 6870.7327 81.8983 -81868.0872 925.0580 0.0000 0.0000 24520.1758 -37243.2373 311.6056 -61763.4131 -37064.7227 310.4078 318.3364 339.2136 350404.7108 -10.6570 -10.2731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42290000 WRITING COORDINATES TO DCD FILE AT STEP 42290000 WRITING COORDINATES TO RESTART FILE AT STEP 42290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42290500 -8.70047 -64.255 -141.283 -64.255 290.708 169.053 -141.283 169.053 -1.8737 GPRESSURE: 42290500 11.7861 -40.8631 -230.539 117.871 346.834 219.381 -58.8644 104.156 -13.878 PRESSAVG: 42290500 30.1006 -46.5451 40.4233 -46.5451 13.3149 -5.97153 40.4233 -5.97153 -1.12929 GPRESSAVG: 42290500 30.5395 -46.4371 42.4286 -47.3851 12.0806 -5.59159 39.6148 -5.3336 0.128739 TIMING: 42290500 CPU: 33412, 0.00918913/step Wall: 33412, 0.00918913/step, 19.6788 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42290500 1875.9492 10473.3009 6833.9717 88.5781 -81541.4166 615.4731 0.0000 0.0000 24320.9788 -37333.1648 309.0742 -61654.1435 -37158.6466 309.3350 93.3779 114.9141 350968.7201 14.0954 14.2496 LDB: ============= START OF LOAD BALANCING ============== 33414.5 LDB: ============== END OF LOAD BALANCING =============== 33414.5 LDB: =============== DONE WITH MIGRATION ================ 33414.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33414.9 LDB: Largest compute 1404 load 0.044134 is 13.5% of average load 0.327945 LDB: Average compute 0.011219 is 3.4% of average load 0.327945 LDB: TIME 33414.9 LOAD: AVG 0.327945 MAX 0.351309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33414.9 LOAD: AVG 0.327945 MAX 0.351309 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33414.9 LOAD: AVG 0.327945 MAX 0.345304 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33414.9 LDB: =============== DONE WITH MIGRATION ================ 33414.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42291000 384.086 240.084 -397.341 240.084 61.5763 142.251 -397.341 142.251 446.117 GPRESSURE: 42291000 328.321 223.154 -378.256 149.458 96.9169 122.431 -489.948 34.0144 438.3 PRESSAVG: 42291000 16.691 20.3279 9.72039 20.3279 -68.3885 -30.8037 9.72039 -30.8037 -6.933 GPRESSAVG: 42291000 17.3166 17.016 10.3277 21.1881 -68.7278 -30.0109 10.3294 -31.0523 -7.20288 TIMING: 42291000 CPU: 33416.6, 0.00920687/step Wall: 33416.6, 0.00920687/step, 19.7155 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42291000 1912.1086 10399.8230 6812.5366 80.5395 -81728.1061 810.8097 0.0000 0.0000 24245.2601 -37467.0286 308.1119 -61712.2887 -37287.2164 309.3345 297.2597 287.8461 351768.3561 -19.5435 -19.5380 PRESSURE: 42291500 -541.826 230.522 -196.104 230.522 -31.757 191.534 -196.104 191.534 532.372 GPRESSURE: 42291500 -410.574 263.213 -21.3815 90.434 62.4656 -74.2935 -367.688 94.0313 350.564 PRESSAVG: 42291500 -21.6637 -41.3066 31.0628 -41.3066 19.7627 -30.8178 31.0628 -30.8178 -1.66596 GPRESSAVG: 42291500 -21.7581 -41.0083 32.8909 -39.4941 21.0459 -32.0691 33.7844 -29.872 -2.76787 TIMING: 42291500 CPU: 33421.2, 0.00920076/step Wall: 33421.2, 0.00920076/step, 19.7011 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42291500 1889.2935 10339.2481 6821.9811 99.5990 -81727.3156 727.4127 0.0000 0.0000 24518.1422 -37331.6389 311.5797 -61849.7811 -37146.1987 309.7035 -13.7369 0.8183 349341.4169 -1.1890 -1.1600 PRESSURE: 42292000 -387.232 -272.622 147.45 -272.622 -103.317 -36.5365 147.45 -36.5365 -241.236 GPRESSURE: 42292000 -395.949 -170.918 89.5161 -472.891 -114.433 -40.1885 136.652 -235.211 -163.966 PRESSAVG: 42292000 10.1366 -52.0399 -8.64283 -52.0399 8.29892 42.181 -8.64283 42.181 -20.2164 GPRESSAVG: 42292000 9.1694 -52.3214 -10.9864 -53.7823 8.95498 42.7094 -8.69704 41.5407 -21.7351 TIMING: 42292000 CPU: 33425.8, 0.00918371/step Wall: 33425.8, 0.00918371/step, 19.6633 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42292000 1898.4340 10440.2223 6853.3686 88.2168 -81629.2786 669.7868 0.0000 0.0000 24246.8060 -37432.4440 308.1316 -61679.2500 -37263.9353 309.8920 -243.9283 -224.7827 350341.0330 -0.5936 -1.2036 LDB: ============= START OF LOAD BALANCING ============== 33429.2 LDB: ============== END OF LOAD BALANCING =============== 33429.2 LDB: =============== DONE WITH MIGRATION ================ 33429.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33429.6 LDB: Largest compute 1338 load 0.041229 is 12.5% of average load 0.329959 LDB: Average compute 0.011265 is 3.4% of average load 0.329959 LDB: TIME 33429.6 LOAD: AVG 0.329959 MAX 0.352683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33429.6 LOAD: AVG 0.329959 MAX 0.352683 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33429.6 LOAD: AVG 0.329959 MAX 0.347824 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33429.6 LDB: =============== DONE WITH MIGRATION ================ 33429.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42292500 -270.478 51.9426 46.1998 51.9426 -463.818 275.646 46.1998 275.646 -24.6886 GPRESSURE: 42292500 -402.442 -112.38 -18.2698 -52.0805 -310.548 363.026 -44.8294 106.384 -12.9393 PRESSAVG: 42292500 -12.2971 -12.3334 21.3441 -12.3334 51.0538 9.57772 21.3441 9.57772 19.1752 GPRESSAVG: 42292500 -15.7558 -13.2519 21.0661 -13.3596 50.9639 9.99426 21.8751 8.84431 19.4597 TIMING: 42292500 CPU: 33430.4, 0.00916815/step Wall: 33430.4, 0.00916815/step, 19.6288 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42292500 1950.9879 10449.4324 6891.3932 88.0622 -81422.6917 496.0785 0.0000 0.0000 24199.0343 -37347.7032 307.5245 -61546.7375 -37167.3135 309.8910 -252.9949 -241.9764 351255.4052 19.3106 18.2226 PRESSURE: 42293000 -137.295 106.726 -16.8953 106.726 43.6258 333.248 -16.8953 333.248 38.3009 GPRESSURE: 42293000 -39.8694 -19.6172 157.069 93.3279 82.3022 375.961 43.8086 394.448 -99.8665 PRESSAVG: 42293000 -23.6709 4.76177 -70.8728 4.76177 -18.8937 41.6438 -70.8728 41.6438 -6.82934 GPRESSAVG: 42293000 -25.1661 6.2862 -71.0787 4.54168 -18.0143 40.1084 -68.7733 41.2806 -7.8032 TIMING: 42293000 CPU: 33435, 0.00923168/step Wall: 33435, 0.00923168/step, 19.7635 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42293000 1854.5859 10501.2292 6827.5494 90.2925 -81604.7534 596.1144 0.0000 0.0000 24204.8550 -37530.1270 307.5984 -61734.9820 -37342.6049 308.5228 -18.4561 -19.1446 350522.8976 -16.4646 -16.9946 PRESSURE: 42293500 122.719 63.4323 10.2993 63.4323 154.429 141.411 10.2993 141.411 -109.413 GPRESSURE: 42293500 -110.592 18.6751 -19.5503 17.9205 466.708 124.344 173.291 274.319 -111.487 PRESSAVG: 42293500 -49.2613 12.657 -16.8 12.657 44.4648 -5.12245 -16.8 -5.12245 -13.23 GPRESSAVG: 42293500 -50.069 13.8282 -16.4907 9.95018 44.0075 -5.24799 -16.3398 -4.24988 -14.0154 TIMING: 42293500 CPU: 33439.6, 0.00919959/step Wall: 33439.6, 0.00919959/step, 19.6935 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42293500 1881.0223 10379.7151 6839.0992 88.5857 -81573.3283 548.8820 0.0000 0.0000 24338.6754 -37497.3486 309.2991 -61836.0239 -37313.3159 308.5297 55.9116 81.5433 350103.3741 -6.0088 -6.6923 LDB: ============= START OF LOAD BALANCING ============== 33443.9 LDB: ============== END OF LOAD BALANCING =============== 33443.9 LDB: =============== DONE WITH MIGRATION ================ 33443.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33444.3 LDB: Largest compute 3084 load 0.044750 is 13.6% of average load 0.329313 LDB: Average compute 0.011243 is 3.4% of average load 0.329313 LDB: TIME 33444.3 LOAD: AVG 0.329313 MAX 0.358479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33444.3 LOAD: AVG 0.329313 MAX 0.358479 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33444.3 LOAD: AVG 0.329313 MAX 0.346855 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33444.3 LDB: =============== DONE WITH MIGRATION ================ 33444.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42294000 24.3915 -4.95345 -37.7361 -4.95345 383.775 111.781 -37.7361 111.781 247.239 GPRESSURE: 42294000 188.008 -160.556 -102.548 65.7502 248.471 143.117 -77.6812 242.119 312.971 PRESSAVG: 42294000 13.3086 28.433 5.47522 28.433 -1.21501 76.5981 5.47522 76.5981 -26.2784 GPRESSAVG: 42294000 13.026 26.0943 3.45783 29.583 -2.87467 79.2076 4.68136 76.0684 -25.5222 TIMING: 42294000 CPU: 33444.2, 0.00922741/step Wall: 33444.2, 0.00922741/step, 19.7518 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42294000 1939.8313 10387.1818 6902.8571 77.5676 -81932.9649 801.7468 0.0000 0.0000 24430.1234 -37393.6569 310.4612 -61823.7803 -37224.4697 309.1262 218.4685 249.8165 350487.7934 -4.7283 -5.1236 PRESSURE: 42294500 -342.989 199.773 -177.922 199.773 -239.26 -168.214 -177.922 -168.214 284.332 GPRESSURE: 42294500 -329.708 194.513 -209.117 313.284 -201.905 -111.598 -214.371 -91.5638 277.673 PRESSAVG: 42294500 -32.8765 20.9659 -14.9341 20.9659 20.8293 4.54909 -14.9341 4.54909 23.7416 GPRESSAVG: 42294500 -32.5652 21.1225 -13.6419 20.4236 19.8103 3.57675 -14.9743 4.66904 21.6455 TIMING: 42294500 CPU: 33448.8, 0.00914927/step Wall: 33448.8, 0.00914927/step, 19.5832 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42294500 1875.4640 10444.0805 6951.3247 80.9969 -81619.0636 445.9265 0.0000 0.0000 24559.6770 -37261.5941 312.1076 -61821.2711 -37084.8849 309.5174 -99.3058 -84.6467 350910.2150 3.8982 2.9635 WRITING COORDINATES TO DCD FILE AT STEP 42295000 WRITING COORDINATES TO RESTART FILE AT STEP 42295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42295000 -4.73785 169.037 1.41877 169.037 229.293 284.066 1.41877 284.066 -268.452 GPRESSURE: 42295000 112.883 60.3858 61.9105 62.5643 247.753 242.8 -147.317 263.337 -342.071 PRESSAVG: 42295000 -72.0892 -9.12137 -18.0979 -9.12137 -13.231 20.6376 -18.0979 20.6376 1.89394 GPRESSAVG: 42295000 -71.7976 -11.7296 -17.311 -9.69587 -12.921 20.0298 -17.9347 20.2026 2.0285 TIMING: 42295000 CPU: 33453.4, 0.00912349/step Wall: 33453.4, 0.00912349/step, 19.5268 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42295000 1906.2386 10506.0743 6925.0080 80.4355 -81358.3505 506.9166 0.0000 0.0000 24204.2731 -37229.4044 307.5911 -61433.6775 -37047.7459 309.4238 -14.6323 6.1885 350476.5143 -27.8088 -27.5634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42295000 LDB: ============= START OF LOAD BALANCING ============== 33458.6 LDB: ============== END OF LOAD BALANCING =============== 33458.6 LDB: =============== DONE WITH MIGRATION ================ 33458.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33459 LDB: Largest compute 1536 load 0.043014 is 13.1% of average load 0.328268 LDB: Average compute 0.011221 is 3.4% of average load 0.328268 LDB: TIME 33459 LOAD: AVG 0.328268 MAX 0.355339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33459 LOAD: AVG 0.328268 MAX 0.355339 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33459 LOAD: AVG 0.328268 MAX 0.345425 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33459 LDB: =============== DONE WITH MIGRATION ================ 33459 Info: useSync: 1 useProxySync: 0 PRESSURE: 42295500 -396.733 -90.5509 63.9815 -90.5509 -374.684 125.816 63.9815 125.816 -232.837 GPRESSURE: 42295500 -460.895 -165.505 40.6884 -33.4814 -218.929 168.793 258.472 87.3621 -280.02 PRESSAVG: 42295500 -42.9169 0.00154237 16.678 0.00154237 34.0367 -28.0819 16.678 -28.0819 -18.3856 GPRESSAVG: 42295500 -42.9617 0.806938 17.2339 -1.28179 32.3604 -28.5575 16.1547 -27.1867 -20.0402 TIMING: 42295500 CPU: 33458, 0.00924963/step Wall: 33458, 0.00924963/step, 19.7955 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42295500 1930.8015 10385.4277 6819.9477 83.2008 -81857.2910 890.8494 0.0000 0.0000 24444.4026 -37302.6612 310.6426 -61747.0639 -37116.1069 309.4092 -334.7513 -319.9479 350761.1115 -9.0886 -10.2138 PRESSURE: 42296000 -367.373 50.8332 -56.7607 50.8332 308.188 -4.26103 -56.7607 -4.26103 -471.133 GPRESSURE: 42296000 -425.735 10.1768 -74.696 84.8391 365.211 -148.772 -98.5693 -16.464 -427.036 PRESSAVG: 42296000 -46.6174 33.1406 12.8581 33.1406 33.3666 -27.7928 12.8581 -27.7928 2.65456 GPRESSAVG: 42296000 -46.8092 32.3433 13.8109 33.5772 32.2834 -30.2838 12.4444 -28.5714 1.97021 TIMING: 42296000 CPU: 33462.6, 0.0092092/step Wall: 33462.6, 0.00920921/step, 19.7077 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42296000 1911.9323 10565.2378 6885.6145 76.5729 -81373.8113 630.9981 0.0000 0.0000 24281.9274 -37021.5283 308.5779 -61303.4557 -36847.3833 310.1053 -176.7725 -162.5198 350185.6845 -3.5321 -4.1852 PRESSURE: 42296500 -91.2959 117.775 215.636 117.775 3.57189 -349.86 215.636 -349.86 28.9164 GPRESSURE: 42296500 35.0688 209.564 314.904 234.364 40.0547 -331.521 134.66 -266.358 -19.1984 PRESSAVG: 42296500 -56.9953 71.28 49.2955 71.28 50.0753 5.41798 49.2955 5.41798 -1.38767 GPRESSAVG: 42296500 -57.7455 72.649 51.2412 70.5634 51.3721 7.1152 49.5084 7.13322 -1.60541 TIMING: 42296500 CPU: 33467.2, 0.00920224/step Wall: 33467.2, 0.00920224/step, 19.6915 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42296500 1871.0603 10422.6984 6888.2597 104.3077 -81565.0118 675.1645 0.0000 0.0000 24262.8930 -37340.6281 308.3360 -61603.5211 -37163.7311 309.5170 -19.6025 18.6417 350672.8851 -2.7692 -2.6596 LDB: ============= START OF LOAD BALANCING ============== 33473.4 LDB: ============== END OF LOAD BALANCING =============== 33473.4 LDB: =============== DONE WITH MIGRATION ================ 33473.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33473.7 LDB: Largest compute 1338 load 0.044158 is 13.4% of average load 0.329672 LDB: Average compute 0.011248 is 3.4% of average load 0.329672 LDB: TIME 33473.7 LOAD: AVG 0.329672 MAX 0.356143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33473.7 LOAD: AVG 0.329672 MAX 0.356143 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33473.7 LOAD: AVG 0.329672 MAX 0.346555 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33473.7 LDB: =============== DONE WITH MIGRATION ================ 33473.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42297000 -44.5625 475.58 60.4937 475.58 -87.5261 -59.533 60.4937 -59.533 534.835 GPRESSURE: 42297000 9.32692 437.71 303.288 344.398 -38.0537 14.8614 151.366 -231.576 520.226 PRESSAVG: 42297000 2.6885 20.7399 26.577 20.7399 18.163 0.464013 26.577 0.464013 14.7897 GPRESSAVG: 42297000 0.680776 20.1178 25.4893 20.4723 18.8917 -1.21582 27.2977 1.07785 13.7302 TIMING: 42297000 CPU: 33471.8, 0.0092777/step Wall: 33471.8, 0.0092777/step, 19.8517 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42297000 1863.8090 10373.2324 6779.8481 72.7409 -81507.7862 487.8642 0.0000 0.0000 24443.4514 -37486.8402 310.6306 -61930.2916 -37309.5058 309.0956 134.2486 163.8330 349223.6842 11.8804 11.1009 PRESSURE: 42297500 384.959 79.6644 64.4065 79.6644 66.5332 52.4302 64.4065 52.4302 -199.888 GPRESSURE: 42297500 389.401 -108.504 -13.4262 4.07069 18.0692 45.2009 94.0449 23.8293 -136.587 PRESSAVG: 42297500 0.595391 14.8717 -14.2678 14.8717 -17.481 27.2127 -14.2678 27.2127 3.28975 GPRESSAVG: 42297500 -0.0412649 15.8368 -15.3022 15.7109 -17.9724 29.5791 -13.9536 27.7176 3.49862 TIMING: 42297500 CPU: 33476.5, 0.00931858/step Wall: 33476.5, 0.00931858/step, 19.9379 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42297500 1877.3958 10426.9513 6855.2866 91.9063 -81822.5188 776.7181 0.0000 0.0000 24260.9266 -37533.3342 308.3110 -61794.2608 -37362.8328 308.3530 83.8681 90.2945 349879.8366 -4.5320 -4.8383 PRESSURE: 42298000 515.254 99.4598 -98.6813 99.4598 431.163 -326.61 -98.6813 -326.61 170.614 GPRESSURE: 42298000 453.4 -129.899 58.9562 47.685 590.082 -283.225 -150.241 -263.855 109.205 PRESSAVG: 42298000 -44.3723 -7.66761 3.08839 -7.66761 61.6623 42.0826 3.08839 42.0826 2.1995 GPRESSAVG: 42298000 -44.6305 -10.1736 3.93258 -7.70504 60.9113 41.457 3.91069 44.5246 1.54447 TIMING: 42298000 CPU: 33481.2, 0.00929802/step Wall: 33481.2, 0.00929802/step, 19.8926 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42298000 1902.1800 10376.3257 6898.4313 102.9437 -81508.6576 680.6582 0.0000 0.0000 24322.3310 -37225.7879 309.0913 -61548.1189 -37046.0293 309.1342 372.3433 384.2292 348661.4188 6.4965 5.9418 PRESSURE: 42298500 647.824 -478.918 357.009 -478.918 -20.8359 181.02 357.009 181.02 526.154 GPRESSURE: 42298500 555.141 -558.529 302.922 -194.492 62.304 331.711 317.713 89.4514 504.928 PRESSAVG: 42298500 31.4505 10.2237 30.2527 10.2237 34.6602 -23.5129 30.2527 -23.5129 -2.00258 GPRESSAVG: 42298500 30.8458 10.596 28.4863 8.8004 35.5582 -21.6086 30.7125 -23.0511 -2.48063 TIMING: 42298500 CPU: 33485.8, 0.00931443/step Wall: 33485.8, 0.00931443/step, 19.9264 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42298500 1825.6859 10473.1494 6878.5028 88.8690 -81657.5431 840.4310 0.0000 0.0000 24113.7496 -37437.1554 306.4407 -61550.9050 -37262.9011 309.2489 384.3807 374.1243 348630.9383 21.3694 21.3078 LDB: ============= START OF LOAD BALANCING ============== 33488.3 LDB: ============== END OF LOAD BALANCING =============== 33488.3 LDB: =============== DONE WITH MIGRATION ================ 33488.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33488.7 LDB: Largest compute 3084 load 0.043273 is 13.2% of average load 0.328853 LDB: Average compute 0.011265 is 3.4% of average load 0.328853 LDB: TIME 33488.7 LOAD: AVG 0.328853 MAX 0.359521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33488.7 LOAD: AVG 0.328853 MAX 0.359521 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33488.7 LOAD: AVG 0.328853 MAX 0.346416 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33488.7 LDB: =============== DONE WITH MIGRATION ================ 33488.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42299000 -556.572 -133.46 230.267 -133.46 -150.307 413.917 230.267 413.917 30.3778 GPRESSURE: 42299000 -477.407 -50.3256 210.598 -82.4766 -142.474 414.3 321.455 184.739 53.5898 PRESSAVG: 42299000 -80.0002 -28.3004 19.7181 -28.3004 89.6339 34.737 19.7181 34.737 3.07133 GPRESSAVG: 42299000 -78.6331 -29.5769 19.4059 -28.3209 88.6162 36.5227 21.4724 33.3687 3.45147 TIMING: 42299000 CPU: 33490.4, 0.0092617/step Wall: 33490.4, 0.0092617/step, 19.8123 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42299000 1919.1682 10308.3380 6931.8336 79.7038 -81263.1991 461.4715 0.0000 0.0000 24447.9848 -37114.6991 310.6882 -61562.6839 -36930.3657 309.1893 -225.5002 -188.7636 349480.7085 4.2350 4.4782 PRESSURE: 42299500 -404.826 -66.0396 -60.4732 -66.0396 -64.2749 -46.3733 -60.4732 -46.3733 -206.765 GPRESSURE: 42299500 -391.167 26.5937 20.4033 -80.99 53.4553 -221.843 -159.664 108.576 -324.079 PRESSAVG: 42299500 -33.8986 27.3439 -23.5643 27.3439 38.1189 -7.95725 -23.5643 -7.95725 27.9928 GPRESSAVG: 42299500 -31.6213 26.9814 -22.7809 28.8827 38.8922 -7.53092 -25.25 -6.78913 25.0181 TIMING: 42299500 CPU: 33495.1, 0.00927762/step Wall: 33495.1, 0.00927762/step, 19.8451 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42299500 1881.5960 10459.7915 6914.5594 97.7627 -81430.3350 513.8145 0.0000 0.0000 24561.5265 -37001.2845 312.1311 -61562.8110 -36820.4850 310.4430 -225.2888 -220.5969 350613.6670 10.7377 10.7630 WRITING COORDINATES TO DCD FILE AT STEP 42300000 WRITING COORDINATES TO RESTART FILE AT STEP 42300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42300000 242.236 196.388 -186.267 196.388 -218.29 60.8099 -186.267 60.8099 -970.649 GPRESSURE: 42300000 123.799 130.779 -89.5289 175.739 -187.428 99.4432 -90.1586 1.34839 -846.748 PRESSAVG: 42300000 -36.2372 24.789 23.7617 24.789 43.2976 20.4147 23.7617 20.4147 -2.6737 GPRESSAVG: 42300000 -37.683 25.5956 24.3042 26.1894 42.132 20.9392 24.7895 19.2267 -2.0761 TIMING: 42300000 CPU: 33499.7, 0.00929164/step Wall: 33499.7, 0.00929164/step, 19.8738 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42300000 1961.3558 10507.5420 6846.2757 90.0539 -81468.7202 533.1012 0.0000 0.0000 24489.0146 -37041.3769 311.2096 -61530.3915 -36865.8954 310.1351 -315.5675 -303.4591 350449.7670 1.4622 0.7910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42300000 LDB: ============= START OF LOAD BALANCING ============== 33503.1 LDB: ============== END OF LOAD BALANCING =============== 33503.1 LDB: =============== DONE WITH MIGRATION ================ 33503.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33503.5 LDB: Largest compute 3083 load 0.043000 is 13.0% of average load 0.329541 LDB: Average compute 0.011250 is 3.4% of average load 0.329541 LDB: TIME 33503.5 LOAD: AVG 0.329541 MAX 0.365375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33503.5 LOAD: AVG 0.329541 MAX 0.365375 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33503.5 LOAD: AVG 0.329541 MAX 0.34729 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33503.5 LDB: =============== DONE WITH MIGRATION ================ 33503.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42300500 -95.1461 -82.2055 54.302 -82.2055 -464.053 97.3392 54.302 97.3392 97.65 GPRESSURE: 42300500 -216.337 58.3066 -61.2944 -229.674 -263.075 20.7375 119.949 -120.102 75.3789 PRESSAVG: 42300500 11.5702 -1.20386 49.1371 -1.20386 -13.9148 -82.7055 49.1371 -82.7055 -31.3859 GPRESSAVG: 42300500 12.0077 1.49769 47.5116 -1.01437 -14.1749 -82.6832 48.3291 -81.082 -29.9809 TIMING: 42300500 CPU: 33504.4, 0.00932246/step Wall: 33504.4, 0.00932246/step, 19.9384 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42300500 1942.2822 10369.2804 6868.9130 105.8649 -81781.1150 786.1853 0.0000 0.0000 24177.8961 -37530.6931 307.2559 -61708.5892 -37365.9898 309.6470 -153.8498 -134.6779 349939.5873 -11.2435 -10.7160 PRESSURE: 42301000 177.353 18.5348 -311.396 18.5348 47.6266 265.982 -311.396 265.982 263.466 GPRESSURE: 42301000 177.859 -9.80708 -349.375 83.3857 208.948 178.14 -179.909 335.665 189.616 PRESSAVG: 42301000 -32.9288 -14.7708 7.98684 -14.7708 51.2358 -8.79472 7.98684 -8.79472 14.3113 GPRESSAVG: 42301000 -33.0644 -16.2375 9.6448 -15.3062 52.5421 -8.79144 8.84343 -6.85634 13.7743 TIMING: 42301000 CPU: 33509, 0.00927078/step Wall: 33509, 0.00927079/step, 19.8266 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42301000 1910.7260 10459.3332 6836.6632 80.4873 -81733.2749 567.0341 0.0000 0.0000 24244.5888 -37634.4424 308.1034 -61879.0312 -37463.4768 308.1159 162.8152 192.1411 348478.2613 10.8728 11.0840 PRESSURE: 42301500 22.9328 -502.048 -45.3053 -502.048 187.803 -29.4161 -45.3053 -29.4161 -395.242 GPRESSURE: 42301500 82.8127 -452.79 -130.08 -297.649 194.326 -18.9357 -158.733 -7.03094 -412.086 PRESSAVG: 42301500 -74.209 -4.22102 5.6017 -4.22102 19.2063 61.8739 5.6017 61.8739 -3.41827 GPRESSAVG: 42301500 -74.6134 -6.17978 6.11182 -2.24071 19.5422 58.8085 5.31334 60.7681 -3.33623 TIMING: 42301500 CPU: 33513.6, 0.00923249/step Wall: 33513.6, 0.00923249/step, 19.7434 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42301500 1876.1762 10311.9709 6915.3536 107.3842 -81617.9628 575.2263 0.0000 0.0000 24214.4486 -37617.4030 307.7204 -61831.8516 -37442.5450 307.9303 -61.5022 -44.9825 348690.7822 -19.4736 -19.4691 LDB: ============= START OF LOAD BALANCING ============== 33517.9 LDB: ============== END OF LOAD BALANCING =============== 33517.9 LDB: =============== DONE WITH MIGRATION ================ 33517.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33518.3 LDB: Largest compute 454 load 0.043181 is 13.1% of average load 0.330563 LDB: Average compute 0.011281 is 3.4% of average load 0.330563 LDB: TIME 33518.3 LOAD: AVG 0.330563 MAX 0.358235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33518.3 LOAD: AVG 0.330563 MAX 0.358235 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33518.3 LOAD: AVG 0.330563 MAX 0.347475 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33518.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33518.3 PRESSURE: 42302000 400.512 -246.663 1.2525 -246.663 -287.349 231.346 1.2525 231.346 -169.914 GPRESSURE: 42302000 361.981 -119.797 -58.5615 -66.7514 -321.458 340.441 95.1392 130.724 -87.0797 PRESSAVG: 42302000 -54.6751 -0.577237 37.9392 -0.577237 55.0957 64.8855 37.9392 64.8855 2.5444 GPRESSAVG: 42302000 -54.1756 0.300349 37.6178 -3.72237 54.5773 64.165 38.1015 64.4347 3.56379 TIMING: 42302000 CPU: 33518.3, 0.00922543/step Wall: 33518.3, 0.00922543/step, 19.727 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42302000 1915.0651 10383.9914 6824.3487 103.8876 -81366.5225 473.5343 0.0000 0.0000 24270.3239 -37395.3715 308.4304 -61665.6954 -37215.5129 308.0895 -18.9171 -15.5187 349825.7947 0.9883 1.3218 PRESSURE: 42302500 -17.5326 -217.971 13.5513 -217.971 -77.1841 -58.6305 13.5513 -58.6305 -482.594 GPRESSURE: 42302500 1.3526 -289.49 -35.4625 -57.5929 -83.802 57.804 205.172 -37.2534 -449.151 PRESSAVG: 42302500 -11.0875 8.81052 10.1288 8.81052 -5.26313 31.2197 10.1288 31.2197 26.4933 GPRESSAVG: 42302500 -10.903 8.20634 11.251 8.92155 -4.10278 32.9468 7.353 30.4756 25.145 TIMING: 42302500 CPU: 33522.9, 0.00922008/step Wall: 33522.9, 0.00922008/step, 19.7143 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42302500 1909.1331 10381.6587 6851.5614 81.7968 -81440.2935 442.2130 0.0000 0.0000 24519.8332 -37254.0972 311.6012 -61773.9304 -37072.4896 309.7216 -192.4370 -177.2001 349856.3894 3.3809 3.3797 PRESSURE: 42303000 -265.121 64.9214 -104.006 64.9214 422.487 8.47179 -104.006 8.47179 434.441 GPRESSURE: 42303000 -180.334 5.05591 -133.142 41.9984 387.353 2.65142 -55.5628 199.426 465.085 PRESSAVG: 42303000 -91.8488 3.21809 -6.32912 3.21809 22.7697 39.0076 -6.32912 39.0076 6.47235 GPRESSAVG: 42303000 -92.7313 3.2725 -8.10584 3.39253 21.4908 35.679 -6.23493 41.3277 8.35089 TIMING: 42303000 CPU: 33527.5, 0.0092522/step Wall: 33527.5, 0.0092522/step, 19.7817 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42303000 1916.4961 10326.8769 6832.5871 87.7978 -81786.1656 943.3929 0.0000 0.0000 24188.0611 -37490.9535 307.3850 -61679.0146 -37310.5459 308.5385 197.2689 224.0347 351202.3688 -20.8689 -20.9632 LDB: ============= START OF LOAD BALANCING ============== 33532.7 LDB: ============== END OF LOAD BALANCING =============== 33532.7 LDB: =============== DONE WITH MIGRATION ================ 33532.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33533.1 LDB: Largest compute 1140 load 0.041314 is 12.5% of average load 0.329612 LDB: Average compute 0.011215 is 3.4% of average load 0.329612 LDB: TIME 33533.1 LOAD: AVG 0.329612 MAX 0.35759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33533.1 LOAD: AVG 0.329612 MAX 0.35759 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33533.1 LOAD: AVG 0.329612 MAX 0.347448 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33533.1 LDB: =============== DONE WITH MIGRATION ================ 33533.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42303500 610.473 30.5303 -199.688 30.5303 346.251 -257.425 -199.688 -257.425 -383.651 GPRESSURE: 42303500 714.461 -148.06 -173.365 140.237 343.794 -194.973 -157.228 -364.154 -387.237 PRESSAVG: 42303500 25.2332 -2.19624 3.78172 -2.19624 2.29365 -23.3048 3.78172 -23.3048 -2.59586 GPRESSAVG: 42303500 26.0579 -1.743 2.11734 -3.32669 3.7115 -21.4579 2.83981 -23.9527 -1.82393 TIMING: 42303500 CPU: 33532.1, 0.00927845/step Wall: 33532.1, 0.00927845/step, 19.8365 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42303500 1880.1999 10312.4860 6884.7737 94.0596 -81419.3704 715.9327 0.0000 0.0000 24191.3510 -37340.5675 307.4268 -61531.9185 -37164.7343 308.2237 191.0243 223.6726 350425.7289 8.3103 9.3152 PRESSURE: 42304000 -101.452 -202.309 -75.8905 -202.309 -331.351 379.734 -75.8905 379.734 -134.918 GPRESSURE: 42304000 -8.77105 -236.098 3.31053 -215.145 -255.476 347.545 -51.5158 442.495 -202.911 PRESSAVG: 42304000 -52.1524 9.88057 23.8721 9.88057 -23.3893 5.0784 23.8721 5.0784 18.0075 GPRESSAVG: 42304000 -51.9187 9.61324 25.1902 9.12551 -24.2787 4.91303 24.5475 7.28286 18.5723 TIMING: 42304000 CPU: 33536.7, 0.0092142/step Wall: 33536.7, 0.0092142/step, 19.6979 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42304000 1923.6615 10367.4056 6876.7428 87.5376 -81387.3314 561.0462 0.0000 0.0000 24586.2855 -36984.6523 312.4457 -61570.9377 -36809.1432 309.7189 -189.2405 -155.7194 349537.6595 -19.1781 -19.2084 PRESSURE: 42304500 -22.6978 -21.6687 -258.237 -21.6687 -601.857 -118.628 -258.237 -118.628 -244.075 GPRESSURE: 42304500 -131 -156.709 -206.667 -107.774 -326.643 -244.296 -393.36 -224.573 -365.232 PRESSAVG: 42304500 -38.2717 -17.7711 34.0399 -17.7711 1.16554 -19.3765 34.0399 -19.3765 -42.1662 GPRESSAVG: 42304500 -38.3706 -18.8276 35.7799 -16.6379 2.01196 -21.5705 32.1388 -20.4573 -43.1546 TIMING: 42304500 CPU: 33541.4, 0.00923913/step Wall: 33541.4, 0.00923913/step, 19.7499 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42304500 1868.3862 10519.5726 6867.6449 88.9111 -81338.3734 606.7529 0.0000 0.0000 24452.0985 -36935.0073 310.7404 -61387.1058 -36756.3194 311.0890 -289.5434 -274.2916 350199.6407 -26.4241 -26.5044 LDB: ============= START OF LOAD BALANCING ============== 33547.6 LDB: ============== END OF LOAD BALANCING =============== 33547.6 LDB: =============== DONE WITH MIGRATION ================ 33547.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33547.9 LDB: Largest compute 3083 load 0.042644 is 12.9% of average load 0.329459 LDB: Average compute 0.011267 is 3.4% of average load 0.329459 LDB: TIME 33547.9 LOAD: AVG 0.329459 MAX 0.356415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33547.9 LOAD: AVG 0.329459 MAX 0.356415 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33547.9 LOAD: AVG 0.329459 MAX 0.346582 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33547.9 LDB: =============== DONE WITH MIGRATION ================ 33547.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42305000 WRITING COORDINATES TO RESTART FILE AT STEP 42305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42305000 -201.19 171.24 337.807 171.24 -205.08 -201.373 337.807 -201.373 -92.3432 GPRESSURE: 42305000 -121.028 180.729 341.166 174.189 -193.554 -234.598 481.494 -243.083 -145.368 PRESSAVG: 42305000 33.9896 -9.93651 -35.6355 -9.93651 37.4894 -69.6 -35.6355 -69.6 11.7129 GPRESSAVG: 42305000 33.9898 -10.7378 -36.9364 -10.3014 37.3336 -69.7411 -33.1178 -68.1737 12.2412 TIMING: 42305000 CPU: 33546, 0.00937815/step Wall: 33546, 0.00937815/step, 20.0458 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42305000 1999.5357 10345.1926 6873.6315 91.7937 -81198.6200 520.1601 0.0000 0.0000 24306.6525 -37061.6539 308.8921 -61368.3064 -36874.9472 309.8254 -166.2045 -153.3166 350583.3466 27.7307 27.8549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42305000 PRESSURE: 42305500 127.886 308.899 -483.255 308.899 339.837 -220.382 -483.255 -220.382 326.3 GPRESSURE: 42305500 149.137 387.597 -408.393 185.41 380.412 -326.612 -388.677 -220.156 339.131 PRESSAVG: 42305500 -9.45742 -13.0138 20.1231 -13.0138 31.4554 -43.3644 20.1231 -43.3644 -6.11053 GPRESSAVG: 42305500 -9.04575 -10.7241 21.0549 -14.8206 32.5735 -43.6161 19.2411 -40.0998 -7.60698 TIMING: 42305500 CPU: 33550.7, 0.00931071/step Wall: 33550.7, 0.00931071/step, 19.9004 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42305500 1863.3315 10386.9285 6890.1863 88.5271 -81583.2508 741.0272 0.0000 0.0000 24482.6378 -37130.6123 311.1285 -61613.2501 -36939.5748 310.6575 264.6745 289.5599 350390.8522 5.2958 5.3069 PRESSURE: 42306000 398.306 -5.07562 63.9108 -5.07562 68.7457 -141.25 63.9108 -141.25 331.473 GPRESSURE: 42306000 374.538 -120.84 200.657 -60.0667 176.232 -276.741 69.477 -176.545 304.749 PRESSAVG: 42306000 -46.494 -33.8888 25.6891 -33.8888 49.3635 -10.9512 25.6891 -10.9512 -4.80607 GPRESSAVG: 42306000 -48.9951 -34.169 25.0589 -34.4972 49.142 -11.7653 24.7364 -11.3676 -4.72289 TIMING: 42306000 CPU: 33555.3, 0.00926762/step Wall: 33555.3, 0.00926761/step, 19.807 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42306000 1875.1172 10518.2399 6827.2139 102.1608 -81605.9334 760.3950 0.0000 0.0000 24240.3305 -37282.4761 308.0493 -61522.8066 -37099.4085 310.2614 266.1749 285.1731 350337.0846 -0.6455 -1.5253 PRESSURE: 42306500 -160.339 235.046 273.107 235.046 239.88 -320.302 273.107 -320.302 343.811 GPRESSURE: 42306500 -116.448 343.084 238.614 93.2959 307.053 -306.554 440.113 -150.61 311.465 PRESSAVG: 42306500 -5.07474 -43.1378 44.4805 -43.1378 -1.88433 28.6016 44.4805 28.6016 5.49692 GPRESSAVG: 42306500 -4.47716 -43.9583 45.2347 -44.9773 -3.45871 29.2872 45.4848 29.8499 5.55876 TIMING: 42306500 CPU: 33559.9, 0.00921842/step Wall: 33559.9, 0.00921842/step, 19.7005 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42306500 1952.0249 10450.1934 6800.8102 111.5395 -81368.9569 625.6188 0.0000 0.0000 24394.1824 -37034.5877 310.0044 -61428.7700 -36856.3437 309.6722 141.1177 167.3569 351340.3715 -0.4874 -0.7924 LDB: ============= START OF LOAD BALANCING ============== 33562.4 LDB: ============== END OF LOAD BALANCING =============== 33562.4 LDB: =============== DONE WITH MIGRATION ================ 33562.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33562.8 LDB: Largest compute 3083 load 0.043318 is 13.2% of average load 0.329166 LDB: Average compute 0.011218 is 3.4% of average load 0.329166 LDB: TIME 33562.8 LOAD: AVG 0.329166 MAX 0.354636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33562.8 LOAD: AVG 0.329166 MAX 0.354636 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33562.8 LOAD: AVG 0.329166 MAX 0.346372 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33562.8 LDB: =============== DONE WITH MIGRATION ================ 33562.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42307000 -2.6672 213.066 156.869 213.066 -1395.08 46.8772 156.869 46.8772 -442.432 GPRESSURE: 42307000 -115.286 -3.91844 242.312 357.372 -1179.31 103.565 208.167 -61.456 -518.391 PRESSAVG: 42307000 58.1971 -52.6493 46.5903 -52.6493 -2.10834 38.765 46.5903 38.765 12.9196 GPRESSAVG: 42307000 59.8522 -53.3692 49.0994 -50.9408 -3.10634 39.6301 44.657 36.3021 14.3062 TIMING: 42307000 CPU: 33564.6, 0.00928867/step Wall: 33564.6, 0.00928868/step, 19.8494 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42307000 1940.6422 10470.1309 6834.4010 86.1702 -81227.5354 299.0106 0.0000 0.0000 24445.2521 -37151.9283 310.6534 -61597.1804 -36972.1645 310.9724 -613.3922 -604.3279 349276.3812 23.0028 23.6840 PRESSURE: 42307500 105.729 -134.651 263.865 -134.651 225.047 -305.694 263.865 -305.694 -195.125 GPRESSURE: 42307500 253.056 -262.095 199.671 -170.08 100.927 -319.984 62.9196 -204.781 -171.051 PRESSAVG: 42307500 54.4266 -2.62887 -26.9771 -2.62887 -35.5264 -32.9408 -26.9771 -32.9408 11.5976 GPRESSAVG: 42307500 54.4561 -2.00798 -28.8381 -4.55125 -35.6661 -33.6673 -24.8137 -31.7721 13.1281 TIMING: 42307500 CPU: 33569.2, 0.00927095/step Wall: 33569.2, 0.00927095/step, 19.8102 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42307500 1931.7128 10540.2450 6854.9586 88.5994 -81625.5998 791.5985 0.0000 0.0000 24485.9858 -36932.4998 311.1711 -61418.4855 -36761.5898 310.4112 45.2171 60.9776 350914.1217 10.1659 10.6394 PRESSURE: 42308000 -220.65 34.3564 -138.064 34.3564 -252.656 332.301 -138.064 332.301 -755.541 GPRESSURE: 42308000 -335.234 -9.56616 -147.898 97.8169 -285.619 205.169 -122.952 206.591 -621.801 PRESSAVG: 42308000 23.2759 -52.1387 -6.64835 -52.1387 -18.0786 -27.3522 -6.64835 -27.3522 21.578 GPRESSAVG: 42308000 21.723 -52.426 -8.35507 -50.4969 -18.9336 -28.6341 -7.04204 -27.6888 21.3965 TIMING: 42308000 CPU: 33573.9, 0.00929119/step Wall: 33573.9, 0.00929119/step, 19.8522 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42308000 1921.0824 10535.2621 6895.2531 121.8501 -81383.5573 609.2990 0.0000 0.0000 24264.3060 -37036.5046 308.3540 -61300.8106 -36865.6833 310.9884 -409.6156 -414.2181 350449.8868 8.9251 8.0620 LDB: ============= START OF LOAD BALANCING ============== 33577.3 LDB: ============== END OF LOAD BALANCING =============== 33577.3 LDB: =============== DONE WITH MIGRATION ================ 33577.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33577.6 LDB: Largest compute 3083 load 0.041048 is 12.5% of average load 0.329354 LDB: Average compute 0.011244 is 3.4% of average load 0.329354 LDB: TIME 33577.6 LOAD: AVG 0.329354 MAX 0.359491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33577.6 LOAD: AVG 0.329354 MAX 0.359491 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33577.6 LOAD: AVG 0.329354 MAX 0.34649 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33577.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33577.6 PRESSURE: 42308500 670.312 152.421 -140.964 152.421 720.622 7.58168 -140.964 7.58168 -474.003 GPRESSURE: 42308500 564.429 218.241 -127.255 25.5116 767.066 89.7051 -158.805 -258.066 -335.62 PRESSAVG: 42308500 7.58535 -44.9867 -42.7088 -44.9867 10.5106 -4.31999 -42.7088 -4.31999 -5.25787 GPRESSAVG: 42308500 7.17118 -45.7283 -41.5469 -47.775 9.15821 -3.71231 -41.4745 -4.46047 -5.71767 TIMING: 42308500 CPU: 33578.5, 0.00925577/step Wall: 33578.5, 0.00925577/step, 19.7752 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42308500 1887.7688 10621.8482 6831.7984 88.9060 -81761.0201 763.1073 0.0000 0.0000 24513.1029 -37054.4885 311.5157 -61567.5914 -36879.4760 310.1158 305.6439 331.9584 350814.1338 4.2794 3.5372 PRESSURE: 42309000 296.444 -370.204 -229.529 -370.204 262.299 -117.511 -229.529 -117.511 -40.0887 GPRESSURE: 42309000 419.229 -376.856 -297.118 -386.893 320.548 -57.0317 -337.65 -84.9369 -113.446 PRESSAVG: 42309000 -46.8099 -27.2003 18.0642 -27.2003 37.7023 74.8344 18.0642 74.8344 -3.41898 GPRESSAVG: 42309000 -47.1498 -27.8329 19.5361 -28.9945 39.0284 75.7052 17.8338 74.4186 -4.8049 TIMING: 42309000 CPU: 33583.1, 0.00922265/step Wall: 33583.1, 0.00922265/step, 19.7032 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42309000 1933.1758 10467.2306 6893.4977 87.6720 -81776.2500 837.6389 0.0000 0.0000 24332.5461 -37224.4889 309.2212 -61557.0350 -37050.1701 310.5673 172.8847 208.7769 349833.2110 -4.1755 -4.3088 PRESSURE: 42309500 -21.8956 -64.4467 279.292 -64.4467 533.4 -539.413 279.292 -539.413 64.3136 GPRESSURE: 42309500 45.3901 -72.8234 88.1672 -116.18 436.779 -583.186 222.944 -399.551 115.214 PRESSAVG: 42309500 -11.1773 -44.0537 8.17115 -44.0537 30.8199 -55.7466 8.17115 -55.7466 11.0631 GPRESSAVG: 42309500 -10.3734 -42.9491 7.73645 -44.3421 30.4979 -54.5884 8.33192 -57.3364 10.4023 TIMING: 42309500 CPU: 33587.7, 0.0092627/step Wall: 33587.7, 0.0092627/step, 19.7875 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42309500 1905.6911 10503.8498 6881.5620 102.8574 -81398.7012 701.8149 0.0000 0.0000 24250.8796 -37052.0465 308.1833 -61302.9261 -36879.6970 310.1554 191.9393 199.1277 350156.5724 10.2352 10.1756 LDB: ============= START OF LOAD BALANCING ============== 33592 LDB: ============== END OF LOAD BALANCING =============== 33592 LDB: =============== DONE WITH MIGRATION ================ 33592 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33592.4 LDB: Largest compute 454 load 0.044199 is 13.4% of average load 0.329223 LDB: Average compute 0.011274 is 3.4% of average load 0.329223 LDB: TIME 33592.4 LOAD: AVG 0.329223 MAX 0.35224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33592.4 LOAD: AVG 0.329223 MAX 0.35224 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33592.4 LOAD: AVG 0.329223 MAX 0.347108 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33592.4 LDB: =============== DONE WITH MIGRATION ================ 33592.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42310000 346.596 358.303 7.88617 358.303 -11.1268 -96.3805 7.88617 -96.3805 -319.895 GPRESSURE: 42310000 401.66 318.272 166.661 294.449 223.47 37.0708 143.466 -181.627 -510.075 PRESSAVG: 42310000 55.02 -2.4887 -15.3754 -2.4887 -35.645 -12.1056 -15.3754 -12.1056 10.1652 GPRESSAVG: 42310000 54.0936 -4.01962 -14.7371 -1.22616 -34.6142 -12.3246 -14.7372 -11.3312 9.25786 TIMING: 42310000 CPU: 33592.4, 0.00925028/step Wall: 33592.4, 0.00925028/step, 19.7596 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42310000 1897.2780 10423.3687 6868.6092 96.3242 -81572.1686 753.2216 0.0000 0.0000 24493.7080 -37039.6589 311.2692 -61533.3669 -36860.6637 310.5111 5.1916 38.3516 350022.6928 9.8467 9.5791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42310000 WRITING COORDINATES TO DCD FILE AT STEP 42310000 WRITING COORDINATES TO RESTART FILE AT STEP 42310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42310500 532.721 -74.685 -666.375 -74.685 206.104 -35.7618 -666.375 -35.7618 364.772 GPRESSURE: 42310500 597.58 229.026 -642.252 -8.05722 172.083 -88.4123 -513.083 59.4152 382.073 PRESSAVG: 42310500 7.16942 -9.76929 -31.7257 -9.76929 27.0361 -15.7276 -31.7257 -15.7276 10.6422 GPRESSAVG: 42310500 5.81363 -10.4019 -31.8576 -10.5414 28.7495 -15.485 -32.8437 -16.334 10.7454 TIMING: 42310500 CPU: 33597, 0.00926707/step Wall: 33597, 0.00926707/step, 19.7942 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42310500 1910.4348 10540.4221 6883.3537 85.8968 -81602.3754 773.3575 0.0000 0.0000 24169.7947 -37239.1158 307.1529 -61408.9105 -37060.9645 310.0095 367.8654 383.9120 350913.3139 14.9492 15.1028 PRESSURE: 42311000 -52.5115 -446.642 376.974 -446.642 -305.672 169.202 376.974 169.202 282.032 GPRESSURE: 42311000 212.236 -349.291 449.17 -147.892 -432.426 189.501 405.5 -107.636 244.914 PRESSAVG: 42311000 -22.4669 -9.7753 28.807 -9.7753 -1.67309 35.3674 28.807 35.3674 -0.100141 GPRESSAVG: 42311000 -23.5061 -7.25812 29.1175 -11.657 -1.75807 35.6518 29.2209 36.2023 0.532764 TIMING: 42311000 CPU: 33601.6, 0.0092837/step Wall: 33601.6, 0.0092837/step, 19.8284 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42311000 1861.0966 10473.1867 6845.8450 94.6817 -81639.0442 827.1771 0.0000 0.0000 24605.5012 -36931.5558 312.6899 -61537.0571 -36750.6232 309.7718 -25.3839 8.2414 348952.9802 -8.0800 -8.2438 LDB: ============= START OF LOAD BALANCING ============== 33606.9 LDB: ============== END OF LOAD BALANCING =============== 33606.9 LDB: =============== DONE WITH MIGRATION ================ 33606.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33607.3 LDB: Largest compute 1338 load 0.044043 is 13.4% of average load 0.329341 LDB: Average compute 0.011231 is 3.4% of average load 0.329341 LDB: TIME 33607.3 LOAD: AVG 0.329341 MAX 0.355518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33607.3 LOAD: AVG 0.329341 MAX 0.355518 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33607.3 LOAD: AVG 0.329341 MAX 0.347152 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33607.3 LDB: =============== DONE WITH MIGRATION ================ 33607.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42311500 -244.045 -95.1452 139.346 -95.1452 -312.89 68.6795 139.346 68.6795 -486.106 GPRESSURE: 42311500 -288.987 -183.461 30.1305 -115.073 -235.461 54.116 -23.0356 -197.977 -528.787 PRESSAVG: 42311500 24.5682 -37.6525 31.55 -37.6525 -28.0351 1.62312 31.55 1.62312 29.106 GPRESSAVG: 42311500 26.5195 -38.4403 32.5032 -34.5977 -27.4652 -1.28945 28.3793 0.987281 27.8611 TIMING: 42311500 CPU: 33606.3, 0.0093055/step Wall: 33606.3, 0.0093055/step, 19.8737 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42311500 1906.2913 10422.8681 6851.6715 78.9939 -81291.7083 304.2060 0.0000 0.0000 24469.2363 -37258.4411 310.9582 -61727.6774 -37078.8513 310.4088 -347.6803 -351.0782 350286.2401 8.5464 8.9718 PRESSURE: 42312000 293.708 164.845 -136.455 164.845 103.587 319.695 -136.455 319.695 39.6221 GPRESSURE: 42312000 308.495 156.222 -42.2942 -28.6349 -36.6214 317.111 29.1409 402.092 188.666 PRESSAVG: 42312000 69.6499 -34.8537 32.9046 -34.8537 -71.0784 -1.46155 32.9046 -1.46155 25.7569 GPRESSAVG: 42312000 69.7174 -33.0837 33.0478 -35.2752 -72.0565 0.895532 33.3819 -0.303404 26.3133 TIMING: 42312000 CPU: 33611, 0.00934042/step Wall: 33611, 0.00934042/step, 19.947 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42312000 1946.1897 10429.2142 6811.7514 103.1146 -81334.7535 602.6782 0.0000 0.0000 24243.5987 -37198.2067 308.0908 -61441.8055 -37024.4129 310.2070 145.6389 153.5134 350416.6187 8.1095 7.9914 PRESSURE: 42312500 57.2425 -144.247 52.4071 -144.247 -433.533 -197.084 52.4071 -197.084 658.202 GPRESSURE: 42312500 84.2544 -10.986 167.459 -54.8498 -299.819 -29.74 -76.0881 -269.079 606.253 PRESSAVG: 42312500 31.6306 -74.8484 30.487 -74.8484 -15.3916 -18.8466 30.487 -18.8466 6.95758 GPRESSAVG: 42312500 33.0581 -76.1113 30.7984 -74.0567 -16.5059 -19.5219 32.8755 -19.2658 6.96965 TIMING: 42312500 CPU: 33615.6, 0.00925737/step Wall: 33615.6, 0.00925737/step, 19.7683 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42312500 1859.2183 10527.0803 6809.7422 100.8893 -81178.2276 556.9081 0.0000 0.0000 24333.9370 -36990.4523 309.2388 -61324.3893 -36813.8186 310.0522 93.9703 130.2294 351309.5204 7.7322 7.8406 LDB: ============= START OF LOAD BALANCING ============== 33621.7 LDB: ============== END OF LOAD BALANCING =============== 33621.7 LDB: =============== DONE WITH MIGRATION ================ 33621.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33622.1 LDB: Largest compute 458 load 0.042002 is 12.7% of average load 0.330221 LDB: Average compute 0.011281 is 3.4% of average load 0.330221 LDB: TIME 33622.1 LOAD: AVG 0.330221 MAX 0.354934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33622.1 LOAD: AVG 0.330221 MAX 0.354934 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33622.1 LOAD: AVG 0.330221 MAX 0.348052 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33622.1 LDB: =============== DONE WITH MIGRATION ================ 33622.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42313000 -363.375 86.82 -199.658 86.82 203.687 91.2588 -199.658 91.2588 -863.056 GPRESSURE: 42313000 -408.038 18.9809 -106.048 111.093 278.97 201.698 -405.375 78.6971 -864.743 PRESSAVG: 42313000 48.7099 -33.6086 20.2997 -33.6086 20.8962 -15.6569 20.2997 -15.6569 -11.1877 GPRESSAVG: 42313000 49.4597 -33.4457 19.9786 -31.9818 21.164 -15.9847 20.2901 -14.0689 -11.9044 TIMING: 42313000 CPU: 33620.2, 0.00927032/step Wall: 33620.2, 0.00927032/step, 19.7947 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42313000 1939.5025 10543.1722 6873.0059 97.5294 -81579.5942 542.4736 0.0000 0.0000 24671.3746 -36912.5359 313.5270 -61583.9105 -36724.0129 311.0752 -340.9149 -331.2704 349455.4555 19.4728 19.5731 PRESSURE: 42313500 447.736 -499.968 420.426 -499.968 311.489 -38.1634 420.426 -38.1634 249.008 GPRESSURE: 42313500 219.073 -208.816 336.828 -260.983 589.84 58.0771 224.081 114.946 264.077 PRESSAVG: 42313500 -17.0224 -10.3046 10.7463 -10.3046 28.066 6.42063 10.7463 6.42063 -13.3927 GPRESSAVG: 42313500 -16.7202 -9.54804 10.2295 -12.1281 29.2226 6.95684 10.7215 2.52188 -12.6396 TIMING: 42313500 CPU: 33624.8, 0.00922606/step Wall: 33624.8, 0.00922606/step, 19.6989 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42313500 1827.4617 10614.1097 6817.4745 90.1563 -81701.2635 712.4535 0.0000 0.0000 24494.3525 -37145.2551 311.2774 -61639.6077 -36963.7320 311.2234 336.0775 357.6633 349602.4800 -0.7830 -0.0457 PRESSURE: 42314000 242.519 110.11 -97.2853 110.11 235.47 81.5792 -97.2853 81.5792 306.783 GPRESSURE: 42314000 287.964 224.703 -108.531 63.9574 313.407 37.1649 -157.558 109.002 251.26 PRESSAVG: 42314000 -93.0045 15.8678 19.9597 15.8678 62.1376 14.0874 19.9597 14.0874 -34.9321 GPRESSAVG: 42314000 -92.4425 16.7021 20.2815 14.9617 61.4417 12.5849 20.57 15.6438 -33.8148 TIMING: 42314000 CPU: 33629.5, 0.00922513/step Wall: 33629.5, 0.00922513/step, 19.6956 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42314000 1873.7735 10581.1581 6848.9656 82.8293 -81787.6353 881.1639 0.0000 0.0000 24538.1968 -36981.5481 311.8346 -61519.7449 -36808.1955 310.4254 261.5910 284.2106 350073.3226 -21.9330 -21.6052 PRESSURE: 42314500 -159.466 39.6947 9.82346 39.6947 335.817 186.476 9.82346 186.476 309.511 GPRESSURE: 42314500 26.4103 76.5846 4.89373 -37.1356 270.227 153.323 -99.9965 311.209 236.138 PRESSAVG: 42314500 -61.0635 -3.31768 15.5272 -3.31768 33.0064 -45.6698 15.5272 -45.6698 33.9431 GPRESSAVG: 42314500 -62.3705 -4.53059 14.2766 -4.15559 33.064 -43.6064 14.6651 -46.0976 33.9599 TIMING: 42314500 CPU: 33634.1, 0.00921293/step Wall: 33634.1, 0.00921293/step, 19.6683 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42314500 1933.3684 10410.8209 6829.1749 88.1051 -81692.0638 941.5826 0.0000 0.0000 24404.5853 -37084.4265 310.1366 -61489.0118 -36916.4878 310.7846 161.9541 177.5919 350125.6889 1.9620 1.5511 LDB: ============= START OF LOAD BALANCING ============== 33636.5 LDB: ============== END OF LOAD BALANCING =============== 33636.5 LDB: =============== DONE WITH MIGRATION ================ 33636.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33636.9 LDB: Largest compute 3083 load 0.044720 is 13.6% of average load 0.328495 LDB: Average compute 0.011216 is 3.4% of average load 0.328495 LDB: TIME 33636.9 LOAD: AVG 0.328495 MAX 0.362097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33636.9 LOAD: AVG 0.328495 MAX 0.362097 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33636.9 LOAD: AVG 0.328495 MAX 0.345858 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33636.9 LDB: =============== DONE WITH MIGRATION ================ 33636.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42315000 WRITING COORDINATES TO RESTART FILE AT STEP 42315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42315000 -79.2707 -306.441 -85.6701 -306.441 259.504 -280.573 -85.6701 -280.573 373.93 GPRESSURE: 42315000 -168.789 -232.423 45.1726 -166.852 409.914 -243.407 -77.5107 -110.492 326.316 PRESSAVG: 42315000 -59.9061 -30.909 61.9492 -30.909 3.13622 35.9383 61.9492 35.9383 -4.54238 GPRESSAVG: 42315000 -59.6686 -29.3209 61.1511 -30.0951 4.5652 34.2551 61.6841 35.0545 -4.36399 TIMING: 42315000 CPU: 33638.7, 0.00925164/step Wall: 33638.7, 0.00925164/step, 19.7497 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42315000 1907.5997 10465.8363 6835.7009 115.9874 -81594.5185 819.1468 0.0000 0.0000 24228.0880 -37222.1595 307.8937 -61450.2474 -37045.9641 310.2561 184.7211 189.1473 351730.9012 -20.4374 -19.8225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42315000 PRESSURE: 42315500 -291.823 -146.179 -6.34917 -146.179 68.4671 -82.9082 -6.34917 -82.9082 -635.193 GPRESSURE: 42315500 -243.01 -105.163 -4.52419 81.0587 -26.1812 -257.035 -23.7897 199.653 -554.007 PRESSAVG: 42315500 -15.0606 -38.1339 -3.80782 -38.1339 -50.0603 -15.3499 -3.80782 -15.3499 30.1942 GPRESSAVG: 42315500 -15.1441 -36.5912 -2.98993 -39.7352 -51.1387 -16.21 -3.47188 -15.8755 31.1733 TIMING: 42315500 CPU: 33643.3, 0.00920537/step Wall: 33643.3, 0.00920537/step, 19.6496 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42315500 1892.9550 10652.9348 6778.9860 91.2818 -81410.9455 496.8240 0.0000 0.0000 24268.9761 -37228.9878 308.4133 -61497.9640 -37058.7559 309.6448 -286.1827 -274.3993 350083.5015 -11.6423 -11.7032 PRESSURE: 42316000 144.222 -117.369 216.771 -117.369 9.47923 329.19 216.771 329.19 -420.729 GPRESSURE: 42316000 206.344 -221.053 245.167 -165.743 85.0637 366.844 124.466 22.7131 -452.113 PRESSAVG: 42316000 19.3726 -26.5337 -21.1966 -26.5337 27.2906 -25.708 -21.1966 -25.708 21.5729 GPRESSAVG: 42316000 19.8989 -27.617 -23.5058 -28.3362 27.5797 -26.3211 -20.2638 -26.7857 18.8511 TIMING: 42316000 CPU: 33647.9, 0.00926155/step Wall: 33647.9, 0.00926155/step, 19.7683 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42316000 1899.7854 10523.1597 6805.7846 90.6656 -81478.9398 651.6473 0.0000 0.0000 24670.1550 -36837.7423 313.5115 -61507.8973 -36650.3409 310.7511 -89.0091 -53.5684 349641.8442 22.7454 22.1099 LDB: ============= START OF LOAD BALANCING ============== 33651.3 LDB: ============== END OF LOAD BALANCING =============== 33651.3 LDB: =============== DONE WITH MIGRATION ================ 33651.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33651.7 LDB: Largest compute 454 load 0.041644 is 12.6% of average load 0.330897 LDB: Average compute 0.011278 is 3.4% of average load 0.330897 LDB: TIME 33651.7 LOAD: AVG 0.330897 MAX 0.360557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33651.7 LOAD: AVG 0.330897 MAX 0.360557 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33651.7 LOAD: AVG 0.330897 MAX 0.348782 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33651.7 LDB: =============== DONE WITH MIGRATION ================ 33651.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42316500 -53.0901 9.85198 -33.4786 9.85198 305.653 -118.992 -33.4786 -118.992 -397.23 GPRESSURE: 42316500 -78.159 27.5124 -46.5112 110.799 222.784 -185.434 75.4704 -43.484 -273.81 PRESSAVG: 42316500 -39.4297 5.68839 -41.0098 5.68839 73.8191 -44.9125 -41.0098 -44.9125 2.61814 GPRESSAVG: 42316500 -40.1724 6.32461 -40.9595 7.12244 75.3945 -43.5165 -41.8816 -43.99 1.82751 TIMING: 42316500 CPU: 33652.6, 0.009282/step Wall: 33652.6, 0.009282/step, 19.8106 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42316500 1898.9408 10497.0800 6849.7434 90.4710 -81441.6823 754.4947 0.0000 0.0000 24414.6361 -36936.3164 310.2644 -61350.9525 -36746.5981 311.8161 -48.2222 -43.0617 349839.8354 12.3359 12.3499 PRESSURE: 42317000 -420.684 143.941 159.321 143.941 -234.166 -212.816 159.321 -212.816 201.231 GPRESSURE: 42317000 -378.59 179.984 -29.605 131.284 -222.916 -75.1017 81.8818 -95.1211 176.996 PRESSAVG: 42317000 -67.0889 -42.8259 -35.4429 -42.8259 80.0355 -75.3917 -35.4429 -75.3917 -10.614 GPRESSAVG: 42317000 -66.6297 -43.3941 -36.3664 -45.2572 78.5579 -75.1898 -35.7204 -74.1723 -8.80329 TIMING: 42317000 CPU: 33657.2, 0.00924287/step Wall: 33657.2, 0.00924287/step, 19.7258 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42317000 1851.5792 10605.6886 6860.8108 86.2559 -81191.5687 443.2113 0.0000 0.0000 24418.1135 -36925.9093 310.3086 -61344.0228 -36744.1979 310.8687 -151.2063 -141.5035 350714.8777 0.7775 1.0416 PRESSURE: 42317500 597.408 73.5904 -122.494 73.5904 359.887 -168.141 -122.494 -168.141 -212.484 GPRESSURE: 42317500 520.033 257.104 -219.744 54.7931 237.862 11.3008 205.669 -70.3345 55.6785 PRESSAVG: 42317500 -18.6744 -18.8821 -4.27961 -18.8821 21.9183 18.0826 -4.27961 18.0826 19.8921 GPRESSAVG: 42317500 -17.0799 -17.4649 -1.77041 -20.9766 20.3392 17.8671 -5.0062 17.377 20.5386 TIMING: 42317500 CPU: 33661.8, 0.00926372/step Wall: 33661.8, 0.00926372/step, 19.769 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42317500 1935.9617 10400.9197 6852.1695 81.5681 -81495.0172 781.5635 0.0000 0.0000 24651.8586 -36790.9761 313.2790 -61442.8347 -36600.9791 311.0716 248.2702 271.1912 350398.0900 7.7120 7.9326 LDB: ============= START OF LOAD BALANCING ============== 33666.1 LDB: ============== END OF LOAD BALANCING =============== 33666.1 LDB: =============== DONE WITH MIGRATION ================ 33666.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33666.5 LDB: Largest compute 454 load 0.041956 is 12.7% of average load 0.329305 LDB: Average compute 0.011237 is 3.4% of average load 0.329305 LDB: TIME 33666.5 LOAD: AVG 0.329305 MAX 0.35669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33666.5 LOAD: AVG 0.329305 MAX 0.35669 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33666.5 LOAD: AVG 0.329305 MAX 0.347088 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33666.5 LDB: =============== DONE WITH MIGRATION ================ 33666.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42318000 161.311 -193.011 -310.883 -193.011 -13.1534 -300.537 -310.883 -300.537 -137.498 GPRESSURE: 42318000 156.219 -205.623 -82.378 -162.073 87.9989 -353.987 -365.558 1.18676 -194.425 PRESSAVG: 42318000 -15.0465 13.7772 22.6087 13.7772 18.0976 -25.2779 22.6087 -25.2779 19.7846 GPRESSAVG: 42318000 -14.2803 12.5018 19.755 13.8523 19.038 -23.2517 21.8713 -24.9137 18.861 TIMING: 42318000 CPU: 33666.5, 0.00929868/step Wall: 33666.5, 0.00929868/step, 19.8424 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42318000 1893.2188 10485.6428 6905.0042 100.6009 -81198.7894 562.3264 0.0000 0.0000 24427.4696 -36824.5267 310.4275 -61251.9963 -36655.5124 311.8541 3.5532 16.5978 349783.2110 7.6119 7.8729 PRESSURE: 42318500 -15.1885 -115.81 -254.459 -115.81 -159.701 -215.054 -254.459 -215.054 -108.073 GPRESSURE: 42318500 34.7217 -26.1019 -300.311 -35.1609 -108.904 -41.4103 -5.8212 -277.039 -150.164 PRESSAVG: 42318500 -1.21046 38.0702 23.8132 38.0702 63.2447 -1.07903 23.8132 -1.07903 28.0977 GPRESSAVG: 42318500 -1.32674 38.7049 25.3657 37.5345 63.9703 -0.891912 24.1789 -2.56927 28.2627 TIMING: 42318500 CPU: 33671.1, 0.00923011/step Wall: 33671.1, 0.00923011/step, 19.6948 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42318500 1989.6417 10341.1391 6838.8021 91.7775 -81395.6796 719.1616 0.0000 0.0000 24463.7532 -36951.4044 310.8886 -61415.1576 -36777.7634 310.5282 -94.3210 -74.7821 351378.4415 30.0440 30.3021 PRESSURE: 42319000 168.208 -196.051 -552.154 -196.051 132.635 1.67788 -552.154 1.67788 -124.686 GPRESSURE: 42319000 142.73 -53.7497 -672.052 -185.953 78.0594 -1.82723 -252.863 30.5108 -64.6539 PRESSAVG: 42319000 -9.09272 54.0881 1.01703 54.0881 13.5106 -6.12086 1.01703 -6.12086 3.72053 GPRESSAVG: 42319000 -12.17 53.7163 3.10076 55.0942 12.7255 -5.35763 -1.46137 -7.08536 4.65068 TIMING: 42319000 CPU: 33675.7, 0.00922864/step Wall: 33675.7, 0.00922864/step, 19.6903 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42319000 1940.9150 10387.7959 6825.7676 84.0728 -81575.9599 596.4268 0.0000 0.0000 24350.9594 -37390.0223 309.4552 -61740.9817 -37211.9945 309.9727 58.7191 52.0453 350471.6895 2.7128 1.7354 LDB: ============= START OF LOAD BALANCING ============== 33680.9 LDB: ============== END OF LOAD BALANCING =============== 33680.9 LDB: =============== DONE WITH MIGRATION ================ 33680.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33681.3 LDB: Largest compute 3084 load 0.044258 is 13.5% of average load 0.328888 LDB: Average compute 0.011258 is 3.4% of average load 0.328888 LDB: TIME 33681.3 LOAD: AVG 0.328888 MAX 0.355031 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33681.3 LOAD: AVG 0.328888 MAX 0.355031 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33681.3 LOAD: AVG 0.328888 MAX 0.346515 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33681.3 LDB: =============== DONE WITH MIGRATION ================ 33681.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42319500 109.859 71.7483 13.6712 71.7483 84.1667 159.391 13.6712 159.391 -51.7048 GPRESSURE: 42319500 184.175 77.6071 -180.272 144.993 54.2936 169.574 3.67489 159.616 -56.6835 PRESSAVG: 42319500 -34.3817 -0.207074 -5.78634 -0.207074 74.0888 43.454 -5.78634 43.454 23.3173 GPRESSAVG: 42319500 -35.9572 -0.0128651 -5.81447 -0.833953 73.4135 42.0448 -4.52862 42.3919 21.7685 TIMING: 42319500 CPU: 33680.3, 0.00925335/step Wall: 33680.3, 0.00925335/step, 19.7418 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42319500 1879.7739 10472.7094 6912.1231 79.5810 -81611.7072 733.8939 0.0000 0.0000 24425.2859 -37108.3399 310.3997 -61533.6259 -36926.1301 309.4733 47.4404 60.5951 349649.3914 21.0082 19.7416 WRITING COORDINATES TO DCD FILE AT STEP 42320000 WRITING COORDINATES TO RESTART FILE AT STEP 42320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42320000 -206.594 -37.8989 -172.53 -37.8989 -301.044 74.3333 -172.53 74.3333 3.48824 GPRESSURE: 42320000 -71.5432 12.086 -263.919 123.141 -274.555 77.9861 -163.627 11.5395 -117.515 PRESSAVG: 42320000 -55.4735 22.1146 -25.506 22.1146 40.9082 -49.2123 -25.506 -49.2123 0.897834 GPRESSAVG: 42320000 -54.6066 22.3551 -24.5973 21.584 39.019 -48.6957 -26.123 -48.5505 1.40962 TIMING: 42320000 CPU: 33684.9, 0.00922157/step Wall: 33684.9, 0.00922157/step, 19.6727 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42320000 1921.1252 10486.1829 6918.4263 99.9843 -81481.3300 749.0486 0.0000 0.0000 24450.2016 -36856.3613 310.7163 -61306.5628 -36680.0115 310.3436 -168.0499 -154.5377 350454.7009 -4.5558 -4.7260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42320000 PRESSURE: 42320500 -372.653 -134.273 106.974 -134.273 -205.502 100.081 106.974 100.081 438.323 GPRESSURE: 42320500 -314.014 -185.558 104.934 -99.9648 -312.488 64.8906 15.158 171.142 537.952 PRESSAVG: 42320500 -48.0964 61.6862 34.8367 61.6862 18.8909 17.247 34.8367 17.247 28.3388 GPRESSAVG: 42320500 -48.6221 62.5361 35.116 61.134 18.2939 17.7839 33.0076 16.6558 28.3646 TIMING: 42320500 CPU: 33689.5, 0.00918059/step Wall: 33689.5, 0.00918059/step, 19.584 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42320500 1936.1701 10545.6510 6880.6493 95.0666 -81235.1358 636.1311 0.0000 0.0000 24317.5481 -36823.9195 309.0306 -61141.4677 -36642.9639 311.2411 -46.6111 -29.5166 350815.1184 -0.2889 -0.6545 LDB: ============= START OF LOAD BALANCING ============== 33695.7 LDB: ============== END OF LOAD BALANCING =============== 33695.7 LDB: =============== DONE WITH MIGRATION ================ 33695.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33696 LDB: Largest compute 454 load 0.044298 is 13.5% of average load 0.328678 LDB: Average compute 0.011242 is 3.4% of average load 0.328678 LDB: TIME 33696 LOAD: AVG 0.328678 MAX 0.351333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33696 LOAD: AVG 0.328678 MAX 0.351333 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33696 LOAD: AVG 0.328678 MAX 0.345381 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33696 LDB: =============== DONE WITH MIGRATION ================ 33696 Info: useSync: 1 useProxySync: 0 PRESSURE: 42321000 -446.731 -158.879 21.1125 -158.879 168.313 227.074 21.1125 227.074 -392.951 GPRESSURE: 42321000 -488.756 -70.4486 -10.9089 8.74243 238.436 216.453 12.5539 285.081 -303.629 PRESSAVG: 42321000 64.7903 53.9236 3.57246 53.9236 -78.4484 25.4323 3.57246 25.4323 27.2032 GPRESSAVG: 42321000 65.0627 51.8837 4.05615 56.2978 -78.5484 24.8284 5.44607 25.5263 28.3597 TIMING: 42321000 CPU: 33694.1, 0.00924594/step Wall: 33694.1, 0.00924594/step, 19.7221 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42321000 1945.9805 10452.3639 6873.6060 99.7294 -81378.4388 697.1281 0.0000 0.0000 24446.0995 -36863.5313 310.6642 -61309.6309 -36681.0418 311.4079 -223.7897 -184.6496 350195.6330 4.5150 4.9580 PRESSURE: 42321500 693.611 47.3424 29.5661 47.3424 -234.251 -480.174 29.5661 -480.174 173.417 GPRESSURE: 42321500 710.191 115.397 -100.777 78.7368 -175.859 -467.809 170.16 -512.791 197.314 PRESSAVG: 42321500 17.0592 -3.70932 -67.8135 -3.70932 -35.7724 25.8853 -67.8135 25.8853 11.7021 GPRESSAVG: 42321500 16.2092 -2.10404 -66.7182 -3.9741 -35.9438 27.0526 -68.239 25.7587 12.3901 TIMING: 42321500 CPU: 33698.8, 0.00923369/step Wall: 33698.8, 0.00923369/step, 19.6947 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42321500 1922.3155 10308.7709 6835.9777 88.8408 -81549.8044 801.2277 0.0000 0.0000 24385.4846 -37207.1871 309.8939 -61592.6717 -37027.3305 310.8035 210.9260 243.8820 349688.5653 -2.3370 -2.4482 PRESSURE: 42322000 -198.007 229.87 27.8567 229.87 -239.205 -100.704 27.8567 -100.704 -329.94 GPRESSURE: 42322000 -132.838 124.36 20.8951 233.178 -237.925 39.7459 87.3119 -176.797 -316.996 PRESSAVG: 42322000 13.3286 34.7598 26.6206 34.7598 36.8202 -4.38646 26.6206 -4.38646 6.55375 GPRESSAVG: 42322000 13.4084 34.3549 26.9783 36.5822 37.3464 -5.02704 29.53 -2.82246 7.87073 TIMING: 42322000 CPU: 33703.4, 0.00923179/step Wall: 33703.4, 0.00923179/step, 19.6894 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42322000 1952.0647 10374.6541 6813.3175 95.6582 -81223.7027 579.2934 0.0000 0.0000 24273.7269 -37134.9879 308.4737 -61408.7149 -36954.9934 309.4255 -255.7173 -229.2530 351297.4731 18.9009 19.5418 PRESSURE: 42322500 -67.7675 -29.1882 -115.88 -29.1882 -83.0123 183.46 -115.88 183.46 412.558 GPRESSURE: 42322500 33.6277 -77.2232 -131.285 -119.758 -30.3239 181.11 -121.42 225.216 402.276 PRESSAVG: 42322500 10.5885 5.61618 97.8651 5.61618 -55.4974 -5.39718 97.8651 -5.39718 -13.7404 GPRESSAVG: 42322500 9.49791 5.24533 97.8806 3.34585 -54.5475 -5.95644 96.0275 -4.00647 -15.2183 TIMING: 42322500 CPU: 33708, 0.00922491/step Wall: 33708, 0.00922491/step, 19.6734 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42322500 1941.7582 10378.4424 6875.2261 91.9109 -81712.0360 703.1745 0.0000 0.0000 24457.6232 -37263.9005 310.8107 -61721.5237 -37092.2726 308.7136 87.2594 135.1934 349342.1056 -19.5498 -20.0893 LDB: ============= START OF LOAD BALANCING ============== 33710.4 LDB: ============== END OF LOAD BALANCING =============== 33710.4 LDB: =============== DONE WITH MIGRATION ================ 33710.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33710.8 LDB: Largest compute 3083 load 0.041327 is 12.6% of average load 0.329217 LDB: Average compute 0.011250 is 3.4% of average load 0.329217 LDB: TIME 33710.8 LOAD: AVG 0.329217 MAX 0.35195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33710.8 LOAD: AVG 0.329217 MAX 0.35195 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33710.8 LOAD: AVG 0.329217 MAX 0.346903 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33710.8 LDB: =============== DONE WITH MIGRATION ================ 33710.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42323000 -732.267 -53.7551 328.833 -53.7551 5.477 -246.734 328.833 -246.734 18.4266 GPRESSURE: 42323000 -661.329 133.795 335.651 -24.5581 11.2513 -258.555 185.681 -426.66 61.5031 PRESSAVG: 42323000 -19.1267 52.6567 30.7381 52.6567 -0.926507 -2.04855 30.7381 -2.04855 -16.7082 GPRESSAVG: 42323000 -19.6107 52.4423 29.3915 52.3282 -0.865392 -1.15727 29.3355 -2.46644 -17.078 TIMING: 42323000 CPU: 33712.6, 0.00923483/step Wall: 33712.6, 0.00923483/step, 19.6933 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42323000 1885.8964 10299.1015 6825.1400 99.2624 -81472.3552 653.5657 0.0000 0.0000 24235.3054 -37474.0838 307.9854 -61709.3892 -37291.4089 309.6524 -236.1212 -196.1916 349550.9963 -12.2538 -12.5181 PRESSURE: 42323500 152.312 276.464 -151.917 276.464 -333.524 75.303 -151.917 75.303 -190.932 GPRESSURE: 42323500 206.583 90.3564 8.70729 399.056 -343.859 26.4305 -305.011 115.143 -144.874 PRESSAVG: 42323500 8.39549 60.1505 9.43854 60.1505 -38.2759 52.7553 9.43854 52.7553 22.1223 GPRESSAVG: 42323500 7.36037 60.5582 7.3585 60.5445 -39.49 53.9824 8.95181 54.7215 21.2001 TIMING: 42323500 CPU: 33717.3, 0.00931694/step Wall: 33717.3, 0.00931694/step, 19.8671 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42323500 1932.7820 10303.2172 6851.4104 100.6714 -81578.6576 597.9053 0.0000 0.0000 24207.2912 -37585.3802 307.6294 -61792.6713 -37418.6833 308.3388 -124.0481 -94.0501 348899.3373 -2.5860 -3.6432 PRESSURE: 42324000 116.592 -79.9455 94.4276 -79.9455 -403.075 -162.4 94.4276 -162.4 714.807 GPRESSURE: 42324000 150.755 -213.674 57.4469 -160.52 -294.766 -255.895 36.9928 -92.5765 641.306 PRESSAVG: 42324000 -7.5775 3.17517 -95.3332 3.17517 3.74594 13.0854 -95.3332 13.0854 -0.395146 GPRESSAVG: 42324000 -8.45565 4.07468 -96.5315 -0.0531047 3.43856 11.3824 -97.0853 12.6808 -1.60714 TIMING: 42324000 CPU: 33721.9, 0.00925264/step Wall: 33721.9, 0.00925264/step, 19.7287 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42324000 1868.8258 10269.9073 6817.2825 72.8826 -81549.2116 549.9566 0.0000 0.0000 24428.3319 -37542.0249 310.4384 -61970.3568 -37359.7173 307.5312 142.7743 165.7651 349529.9355 -1.4089 -2.2081 LDB: ============= START OF LOAD BALANCING ============== 33725.3 LDB: ============== END OF LOAD BALANCING =============== 33725.3 LDB: =============== DONE WITH MIGRATION ================ 33725.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33725.6 LDB: Largest compute 3084 load 0.042076 is 12.8% of average load 0.329848 LDB: Average compute 0.011294 is 3.4% of average load 0.329848 LDB: TIME 33725.7 LOAD: AVG 0.329848 MAX 0.35645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33725.7 LOAD: AVG 0.329848 MAX 0.35645 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33725.7 LOAD: AVG 0.329848 MAX 0.346878 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33725.7 LDB: =============== DONE WITH MIGRATION ================ 33725.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42324500 -77.7066 7.79899 -134.381 7.79899 315.695 126.616 -134.381 126.616 143.384 GPRESSURE: 42324500 100.119 145.099 -8.27164 3.48594 249.275 100.561 -107.171 182.399 72.7465 PRESSAVG: 42324500 -70.9864 20.2235 -30.1663 20.2235 64.8236 -46.0431 -30.1663 -46.0431 -27.4465 GPRESSAVG: 42324500 -71.5376 21.5893 -29.5146 21.2545 64.129 -43.5366 -29.0483 -48.1513 -25.8964 TIMING: 42324500 CPU: 33726.5, 0.00930927/step Wall: 33726.5, 0.00930927/step, 19.8481 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42324500 1879.8991 10449.6124 6877.2647 88.9916 -81830.9918 817.4612 0.0000 0.0000 24302.3061 -37415.4566 308.8369 -61717.7627 -37227.7457 309.2295 127.1241 140.7136 350440.9208 -11.2031 -11.1017 WRITING COORDINATES TO DCD FILE AT STEP 42325000 WRITING COORDINATES TO RESTART FILE AT STEP 42325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42325000 -98.1227 113.887 -231.409 113.887 268.754 -55.2809 -231.409 -55.2809 -765.357 GPRESSURE: 42325000 92.6417 30.9849 -134.211 171.513 42.571 211.179 -223.589 -217.165 -741.174 PRESSAVG: 42325000 18.7328 -11.7044 -15.9118 -11.7044 -5.09301 -39.3432 -15.9118 -39.3432 -11.7959 GPRESSAVG: 42325000 17.548 -14.642 -16.0276 -13.1142 -4.15864 -39.761 -16.0152 -36.7464 -11.4502 TIMING: 42325000 CPU: 33731.2, 0.00925737/step Wall: 33731.2, 0.00925737/step, 19.7362 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42325000 1915.1575 10397.9990 6851.6562 91.7761 -81485.8774 693.8693 0.0000 0.0000 24492.9896 -37042.4299 311.2601 -61535.4195 -36871.2923 309.2485 -198.2419 -201.9871 350218.2188 0.6146 0.6464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42325000 PRESSURE: 42325500 23.9404 14.186 53.4842 14.186 -989.099 -324.074 53.4842 -324.074 -239.651 GPRESSURE: 42325500 -34.192 -61.6138 65.5417 202.863 -854.959 -300.333 106.686 -233.58 -247.668 PRESSAVG: 42325500 40.0235 22.7075 15.7526 22.7075 -14.0263 -87.9122 15.7526 -87.9122 5.17171 GPRESSAVG: 42325500 38.0247 23.412 15.9455 23.9456 -14.7925 -88.7573 13.5995 -89.442 3.20301 TIMING: 42325500 CPU: 33735.8, 0.00921888/step Wall: 33735.8, 0.00921888/step, 19.6529 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42325500 1913.3370 10308.9648 6821.6102 84.6957 -81351.6807 546.3758 0.0000 0.0000 24506.2422 -37170.4550 311.4285 -61676.6972 -36992.6157 309.6653 -401.6032 -378.9399 351023.5700 10.3896 8.8117 LDB: ============= START OF LOAD BALANCING ============== 33740.1 LDB: ============== END OF LOAD BALANCING =============== 33740.1 LDB: =============== DONE WITH MIGRATION ================ 33740.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33740.4 LDB: Largest compute 454 load 0.043984 is 13.4% of average load 0.329375 LDB: Average compute 0.011238 is 3.4% of average load 0.329375 LDB: TIME 33740.4 LOAD: AVG 0.329375 MAX 0.351601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33740.5 LOAD: AVG 0.329375 MAX 0.351601 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33740.5 LOAD: AVG 0.329375 MAX 0.346751 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33740.5 LDB: =============== DONE WITH MIGRATION ================ 33740.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42326000 409.376 -28.9232 90.498 -28.9232 -8.22211 76.794 90.498 76.794 1.32379 GPRESSURE: 42326000 385.589 -100.76 94.5626 -133.568 47.2428 99.2987 132.068 42.8664 14.5211 PRESSAVG: 42326000 45.1536 64.9015 -5.55957 64.9015 -37.9732 -31.9712 -5.55957 -31.9712 16.8643 GPRESSAVG: 42326000 45.8741 65.4834 -7.35805 64.4817 -39.1962 -30.9992 -3.85349 -33.6619 15.9193 TIMING: 42326000 CPU: 33740.4, 0.00920262/step Wall: 33740.4, 0.00920262/step, 19.6169 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42326000 1798.4520 10369.1835 6902.9849 85.5520 -81664.3115 778.9430 0.0000 0.0000 24559.9605 -37169.2356 312.1112 -61729.1962 -36990.4650 309.9933 134.1593 149.1178 350369.7765 8.0149 7.5324 PRESSURE: 42326500 -291.291 -216.389 -156.489 -216.389 28.0679 134.618 -156.489 134.618 415.962 GPRESSURE: 42326500 -177.913 -274.166 -201.372 -116.333 58.8432 202.604 -185.182 83.428 371.093 PRESSAVG: 42326500 -0.737587 -11.5825 -22.0994 -11.5825 4.42052 -26.0482 -22.0994 -26.0482 -7.99643 GPRESSAVG: 42326500 -1.44498 -11.3599 -22.7261 -11.7379 4.5243 -26.6548 -23.5081 -25.6603 -8.43572 TIMING: 42326500 CPU: 33744.9, 0.00913329/step Wall: 33744.9, 0.00913329/step, 19.4679 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42326500 1910.0768 10508.7064 6841.8886 87.7690 -81651.7508 853.2202 0.0000 0.0000 24402.8355 -37047.2543 310.1144 -61450.0898 -36874.6642 310.7011 50.9129 84.0077 351552.6070 -1.4378 -1.7855 PRESSURE: 42327000 86.2729 -32.8858 -251.919 -32.8858 359.047 321.169 -251.919 321.169 101.924 GPRESSURE: 42327000 128.133 -280.54 -168.942 92.2805 291.625 408.909 -271.142 418.289 98.67 PRESSAVG: 42327000 5.28987 8.19373 -87.3364 8.19373 -14.4831 5.48642 -87.3364 5.48642 -16.9586 GPRESSAVG: 42327000 5.56256 6.26327 -85.6486 11.298 -14.1532 4.38976 -87.802 6.88016 -17.9925 TIMING: 42327000 CPU: 33749.6, 0.00922853/step Wall: 33749.6, 0.00922853/step, 19.6696 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42327000 1918.8964 10422.5518 6831.9461 84.8174 -81279.8189 698.7126 0.0000 0.0000 24549.5353 -36773.3593 311.9787 -61322.8946 -36596.2174 310.7603 182.4146 172.8093 349863.1174 -8.7173 -8.8611 LDB: ============= START OF LOAD BALANCING ============== 33754.8 LDB: ============== END OF LOAD BALANCING =============== 33754.8 LDB: =============== DONE WITH MIGRATION ================ 33754.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33755.2 LDB: Largest compute 3083 load 0.044144 is 13.4% of average load 0.329697 LDB: Average compute 0.011265 is 3.4% of average load 0.329697 LDB: TIME 33755.2 LOAD: AVG 0.329697 MAX 0.351925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33755.2 LOAD: AVG 0.329697 MAX 0.351925 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33755.2 LOAD: AVG 0.329697 MAX 0.347299 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33755.2 LDB: =============== DONE WITH MIGRATION ================ 33755.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42327500 393.245 -354.695 36.076 -354.695 584.025 -213.917 36.076 -213.917 -160.559 GPRESSURE: 42327500 488.235 -313.982 16.4219 -399.566 577.19 -260.701 -97.0918 -106.902 -114.747 PRESSAVG: 42327500 43.8997 -46.8026 -84.6512 -46.8026 5.19134 83.234 -84.6512 83.234 25.9241 GPRESSAVG: 42327500 43.5754 -46.4327 -84.8651 -47.1739 3.53324 82.8252 -85.2203 81.0099 27.2301 TIMING: 42327500 CPU: 33754.2, 0.00925809/step Wall: 33754.2, 0.00925809/step, 19.7313 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42327500 1904.7727 10380.9826 6826.8897 103.2637 -81396.1438 519.0895 0.0000 0.0000 24442.9504 -37218.1951 310.6242 -61661.1455 -37037.1413 310.9113 272.2370 316.8926 349570.7149 25.0051 24.7796 PRESSURE: 42328000 44.2373 -311.715 -314.683 -311.715 -160.361 154.264 -314.683 154.264 -77.5056 GPRESSURE: 42328000 65.8453 -397.896 -218.251 -488.87 -179.314 206.401 -250.304 100.359 -71.5029 PRESSAVG: 42328000 -62.9047 -44.2131 -71.0958 -44.2131 25.6066 16.9947 -71.0958 16.9947 6.0299 GPRESSAVG: 42328000 -63.1141 -44.0463 -70.6446 -44.5298 26.552 18.8715 -69.0236 18.6145 5.68801 TIMING: 42328000 CPU: 33758.8, 0.00930703/step Wall: 33758.8, 0.00930703/step, 19.8343 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42328000 1893.4500 10430.0015 6806.7104 89.4667 -81363.2536 681.9043 0.0000 0.0000 24259.5893 -37202.1313 308.2940 -61461.7206 -37030.0092 309.2264 -64.5432 -61.6571 352382.9995 -10.4228 -10.2914 PRESSURE: 42328500 -110.821 12.6814 -136.634 12.6814 -431.783 -112.594 -136.634 -112.594 102.733 GPRESSURE: 42328500 -173.193 46.771 -98.9753 104.085 -295.158 -148.495 -158.338 -157.957 57.74 PRESSAVG: 42328500 70.2754 8.88592 -52.0774 8.88592 -18.9582 25.4894 -52.0774 25.4894 -15.2098 GPRESSAVG: 42328500 69.5444 8.42757 -52.3571 8.45309 -17.7241 26.2788 -52.9723 24.6451 -15.5154 TIMING: 42328500 CPU: 33763.5, 0.00930041/step Wall: 33763.5, 0.00930041/step, 19.8189 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42328500 1888.7121 10385.0865 6829.4675 98.2290 -81445.1175 780.0359 0.0000 0.0000 24434.3793 -37029.2073 310.5153 -61463.5866 -36859.1656 309.4084 -146.6236 -136.8703 350872.9887 12.0358 12.1016 LDB: ============= START OF LOAD BALANCING ============== 33769.6 LDB: ============== END OF LOAD BALANCING =============== 33769.6 LDB: =============== DONE WITH MIGRATION ================ 33769.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33770 LDB: Largest compute 282 load 0.043727 is 13.3% of average load 0.329381 LDB: Average compute 0.011224 is 3.4% of average load 0.329381 LDB: TIME 33770 LOAD: AVG 0.329381 MAX 0.36799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33770 LOAD: AVG 0.329381 MAX 0.36799 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33770 LOAD: AVG 0.329381 MAX 0.347018 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33770 LDB: =============== DONE WITH MIGRATION ================ 33770 Info: useSync: 1 useProxySync: 0 PRESSURE: 42329000 97.9986 7.81392 -23.5587 7.81392 376.372 44.5898 -23.5587 44.5898 539.085 GPRESSURE: 42329000 148.759 20.3847 78.8462 38.7869 333.576 42.5674 34.2324 146.039 602.121 PRESSAVG: 42329000 -46.2964 -10.3833 -21.1977 -10.3833 6.05625 15.445 -21.1977 15.445 9.18017 GPRESSAVG: 42329000 -47.0905 -10.6988 -22.2159 -8.83311 6.25499 14.018 -19.2417 13.8332 9.58218 TIMING: 42329000 CPU: 33768.1, 0.00927065/step Wall: 33768.1, 0.00927065/step, 19.7542 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42329000 1848.2069 10423.7183 6817.1249 92.5496 -81357.1632 687.0313 0.0000 0.0000 24258.4345 -37230.0977 308.2793 -61488.5321 -37052.7128 309.3547 337.8183 361.4854 351240.9974 -10.3533 -10.4178 PRESSURE: 42329500 603.604 -17.6245 -85.899 -17.6245 -471.075 464.953 -85.899 464.953 -258.819 GPRESSURE: 42329500 605.356 -105.237 38.0583 -92.7826 -279.289 302.435 -246.373 328.24 -333.176 PRESSAVG: 42329500 11.6913 -1.90934 -21.7592 -1.90934 21.6691 -0.0855303 -21.7592 -0.0855302 27.8751 GPRESSAVG: 42329500 13.755 -0.888939 -21.2981 -2.80262 21.4764 0.409572 -21.331 -0.896308 26.8707 TIMING: 42329500 CPU: 33772.7, 0.00923532/step Wall: 33772.7, 0.00923532/step, 19.6776 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42329500 1910.9231 10248.6771 6834.3190 91.3945 -81549.9139 784.4715 0.0000 0.0000 24634.0006 -37046.1280 313.0521 -61680.1286 -36860.6031 309.6962 -42.0969 -2.3700 351374.0892 20.4118 20.7007 WRITING COORDINATES TO DCD FILE AT STEP 42330000 WRITING COORDINATES TO RESTART FILE AT STEP 42330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42330000 -369.514 148.312 -112.756 148.312 -151.605 70.4456 -112.756 70.4456 214.689 GPRESSURE: 42330000 -345.761 165.157 -34.5798 -26.287 -132.244 20.5394 -87.224 14.3929 283.276 PRESSAVG: 42330000 -42.9356 -10.2351 15.6476 -10.2351 -17.5612 18.6682 15.6476 18.6682 -21.0302 GPRESSAVG: 42330000 -43.4721 -12.0239 16.4986 -9.15245 -17.7712 17.3089 15.1538 19.8279 -20.9176 TIMING: 42330000 CPU: 33777.5, 0.00948866/step Wall: 33777.5, 0.00948866/step, 20.2161 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42330000 1964.5089 10357.6445 6818.2989 75.9840 -81628.1526 735.8066 0.0000 0.0000 24379.9650 -37295.9447 309.8238 -61675.9096 -37109.7080 309.1086 -102.1436 -64.9100 349541.5769 -27.1757 -27.3870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42330000 PRESSURE: 42330500 -226.195 -522.126 6.63164 -522.126 -32.6387 102.342 6.63164 102.342 -302.333 GPRESSURE: 42330500 -172.765 -429.174 -102.905 -386.055 -131.962 95.3618 -1.83206 70.0646 -177.849 PRESSAVG: 42330500 13.8708 -23.3086 -42.9139 -23.3086 18.2657 -13.9701 -42.9139 -13.9701 -19.71 GPRESSAVG: 42330500 13.7894 -21.3387 -41.9116 -24.1528 18.4172 -13.5423 -45.0764 -12.719 -19.6616 TIMING: 42330500 CPU: 33782.1, 0.00924146/step Wall: 33782.1, 0.00924146/step, 19.6882 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42330500 1940.2166 10508.5125 6822.5317 88.8557 -81510.6193 597.3164 0.0000 0.0000 24382.1222 -37171.0642 309.8512 -61553.1864 -37003.1760 309.7969 -187.0557 -160.8587 350483.4438 4.1421 4.1817 LDB: ============= START OF LOAD BALANCING ============== 33784.6 LDB: ============== END OF LOAD BALANCING =============== 33784.6 LDB: =============== DONE WITH MIGRATION ================ 33784.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33784.9 LDB: Largest compute 454 load 0.042725 is 13.0% of average load 0.328309 LDB: Average compute 0.011238 is 3.4% of average load 0.328309 LDB: TIME 33784.9 LOAD: AVG 0.328309 MAX 0.350008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33785 LOAD: AVG 0.328309 MAX 0.350008 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33785 LOAD: AVG 0.328309 MAX 0.346142 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33785 LDB: =============== DONE WITH MIGRATION ================ 33785 Info: useSync: 1 useProxySync: 0 PRESSURE: 42331000 36.7547 -168.58 109.321 -168.58 -164.046 239.45 109.321 239.45 -693.742 GPRESSURE: 42331000 -60.7947 59.4251 228.076 -18.8769 -146.765 108.287 142.029 97.6444 -594.274 PRESSAVG: 42331000 -31.2398 -27.8966 5.61468 -27.8966 -20.9805 16.1427 5.61468 16.1427 12.6379 GPRESSAVG: 42331000 -31.2814 -28.3435 5.03505 -27.9938 -23.234 16.5787 6.15084 16.2779 13.2932 TIMING: 42331000 CPU: 33786.7, 0.00923943/step Wall: 33786.7, 0.00923943/step, 19.6825 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42331000 1908.9836 10415.2718 6876.0311 92.9126 -81432.8874 679.6409 0.0000 0.0000 24354.5576 -37105.4899 309.5009 -61460.0475 -36933.2894 310.1237 -273.6777 -267.2781 351542.5466 -13.1941 -13.7407 PRESSURE: 42331500 626.24 -85.1643 -91.8123 -85.1643 672.403 -500.931 -91.8123 -500.931 43.9242 GPRESSURE: 42331500 611.457 -98.3298 -179.629 -13.3586 627.349 -317.046 74.4265 -431.354 203.668 PRESSAVG: 42331500 16.1679 4.06792 -33.3449 4.06792 -24.288 -62.6116 -33.3449 -62.6116 5.11477 GPRESSAVG: 42331500 17.4041 3.86172 -32.1929 5.19624 -24.5075 -63.789 -32.8265 -62.5447 3.71677 TIMING: 42331500 CPU: 33791.3, 0.00922507/step Wall: 33791.3, 0.00922506/step, 19.6507 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42331500 1934.2658 10600.3322 6811.5376 96.7558 -81730.3242 680.5417 0.0000 0.0000 24348.7711 -37258.1201 309.4274 -61606.8912 -37087.6622 310.0512 447.5225 480.8246 349482.1218 -1.0018 -1.1289 PRESSURE: 42332000 -341.434 -403.425 -240.156 -403.425 -335.189 130.731 -240.156 130.731 -585.598 GPRESSURE: 42332000 -415.422 -338.096 -235.638 -377.056 -32.8593 70.3346 -206.755 173.1 -710.368 PRESSAVG: 42332000 25.2282 -15.0415 19.5999 -15.0415 36.2369 -75.8607 19.5999 -75.8607 9.67509 GPRESSAVG: 42332000 25.4673 -16.4398 19.4111 -17.7067 35.7261 -75.2101 18.3425 -76.287 8.61774 TIMING: 42332000 CPU: 33796, 0.00922392/step Wall: 33796, 0.00922392/step, 19.6469 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42332000 1933.4075 10383.5165 6814.8587 102.3113 -81336.7895 498.9455 0.0000 0.0000 24220.6857 -37383.0642 307.7996 -61603.7499 -37208.3197 309.6627 -420.7402 -386.2165 349853.1264 23.7134 23.2704 LDB: ============= START OF LOAD BALANCING ============== 33799.3 LDB: ============== END OF LOAD BALANCING =============== 33799.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33799.3 LDB: ============= START OF LOAD BALANCING ============== 33799.7 LDB: Largest compute 3083 load 0.046052 is 14.0% of average load 0.328978 LDB: Average compute 0.011254 is 3.4% of average load 0.328978 LDB: TIME 33799.7 LOAD: AVG 0.328978 MAX 0.353711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33799.7 LOAD: AVG 0.328978 MAX 0.353711 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33799.7 LOAD: AVG 0.328978 MAX 0.346745 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33799.7 LDB: =============== DONE WITH MIGRATION ================ 33799.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42332500 -487.529 132.975 296.168 132.975 -101.462 -25.2497 296.168 -25.2497 109.46 GPRESSURE: 42332500 -410.906 110.435 264.931 156.933 -33.1581 81.2228 483.299 30.4721 39.5786 PRESSAVG: 42332500 -13.2872 14.5415 -19.3733 14.5415 36.2884 -8.86882 -19.3733 -8.86882 6.69873 GPRESSAVG: 42332500 -14.2034 15.3695 -17.1226 15.4022 35.4353 -8.0069 -17.8323 -7.91067 7.96326 TIMING: 42332500 CPU: 33800.6, 0.00921937/step Wall: 33800.6, 0.00921937/step, 19.636 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42332500 1896.9588 10522.6710 6832.1488 103.0594 -81217.9597 656.5670 0.0000 0.0000 24256.7743 -36949.7804 308.2582 -61206.5546 -36778.5702 310.4097 -159.8437 -134.8286 351424.2269 9.9000 9.7317 PRESSURE: 42333000 -125.614 311.966 -194.091 311.966 322.957 63.5405 -194.091 63.5405 -209.517 GPRESSURE: 42333000 19.9291 215.154 -98.0422 159.855 312.088 -94.6914 -350.949 67.7448 -239.687 PRESSAVG: 42333000 11.8439 40.8052 -6.67706 40.8052 47.6587 -58.3714 -6.67706 -58.3714 5.65416 GPRESSAVG: 42333000 11.4709 40.9099 -6.25778 39.4451 47.1653 -58.7447 -7.3194 -60.0306 5.39179 TIMING: 42333000 CPU: 33805.2, 0.00925251/step Wall: 33805.2, 0.00925251/step, 19.7053 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42333000 1876.1588 10501.1448 6785.5603 79.9279 -81191.8123 461.3482 0.0000 0.0000 24615.0723 -36872.6001 312.8115 -61487.6724 -36699.3743 310.7102 -4.0580 30.7766 350881.8868 21.7189 21.3427 PRESSURE: 42333500 44.9331 13.8359 203.622 13.8359 91.8674 146.694 203.622 146.694 -128.845 GPRESSURE: 42333500 -123.229 -199.512 315.204 -173.86 116.894 98.2576 106.988 172.415 60.3622 PRESSAVG: 42333500 -8.51274 12.6267 -48.884 12.6267 65.3797 -17.5517 -48.884 -17.5517 -4.92122 GPRESSAVG: 42333500 -8.12622 12.856 -50.6841 13.9602 63.6164 -15.2726 -47.5108 -17.0345 -4.15585 TIMING: 42333500 CPU: 33809.8, 0.00926625/step Wall: 33809.8, 0.00926625/step, 19.7332 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42333500 1965.9347 10415.5362 6819.7469 88.6699 -81369.7009 643.0792 0.0000 0.0000 24136.2383 -37300.4957 306.7265 -61436.7340 -37126.1491 310.5882 2.6518 18.0091 351153.4187 17.3153 17.1114 LDB: ============= START OF LOAD BALANCING ============== 33814.1 LDB: ============== END OF LOAD BALANCING =============== 33814.1 LDB: =============== DONE WITH MIGRATION ================ 33814.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33814.5 LDB: Largest compute 282 load 0.042506 is 12.9% of average load 0.329185 LDB: Average compute 0.011217 is 3.4% of average load 0.329185 LDB: TIME 33814.5 LOAD: AVG 0.329185 MAX 0.35289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33814.5 LOAD: AVG 0.329185 MAX 0.35289 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33814.5 LOAD: AVG 0.329185 MAX 0.346636 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33814.5 LDB: =============== DONE WITH MIGRATION ================ 33814.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42334000 -217.2 6.36539 -3.22739 6.36539 226.414 1.77056 -3.22739 1.77056 -102.688 GPRESSURE: 42334000 -417.029 -94.1864 46.4643 -78.8424 359.86 49.6193 -208.669 -15.303 -27.6946 PRESSAVG: 42334000 -28.3814 15.6567 -40.5837 15.6567 67.0196 13.0228 -40.5837 13.0228 -13.2281 GPRESSAVG: 42334000 -28.3726 15.7267 -41.7399 15.7873 67.7695 11.1186 -40.927 13.6285 -13.5315 TIMING: 42334000 CPU: 33814.5, 0.0093213/step Wall: 33814.5, 0.0093213/step, 19.8492 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42334000 1878.9181 10433.6215 6823.9279 85.9221 -81505.1398 730.2077 0.0000 0.0000 24395.8163 -37156.7262 310.0252 -61552.5426 -36979.7726 310.4040 -31.1579 -28.2879 351698.3998 8.4700 8.6218 PRESSURE: 42334500 -298.128 469.394 -54.1056 469.394 25.081 76.4742 -54.1056 76.4742 235.746 GPRESSURE: 42334500 -174.477 444.449 -59.3785 376.212 -25.2857 17.4644 97.6267 63.4863 121.788 PRESSAVG: 42334500 -37.2596 13.2445 68.2331 13.2445 10.385 -28.194 68.2331 -28.194 -3.16438 GPRESSAVG: 42334500 -36.1277 14.8938 67.6593 14.1086 11.8302 -29.2555 66.5724 -29.9118 -3.5724 TIMING: 42334500 CPU: 33819.1, 0.00932202/step Wall: 33819.1, 0.00932202/step, 19.8494 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42334500 1864.6655 10450.7855 6801.0095 89.5472 -81197.2816 452.7882 0.0000 0.0000 24360.6927 -37177.7932 309.5789 -61538.4859 -37008.5229 309.6577 -12.4337 -25.9917 351240.0083 -10.0130 -9.2900 WRITING COORDINATES TO DCD FILE AT STEP 42335000 WRITING COORDINATES TO RESTART FILE AT STEP 42335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42335000 -515.447 -35.91 177.989 -35.91 -411.758 29.4668 177.989 29.4668 -409.743 GPRESSURE: 42335000 -436.643 -129.081 126.971 100.063 -337.865 29.6162 427.244 -240.287 -431.606 PRESSAVG: 42335000 -54.6541 15.4741 13.7355 15.4741 -19.2629 -29.7777 13.7355 -29.7777 -14.5908 GPRESSAVG: 42335000 -53.6433 16.0046 14.742 15.6445 -19.8066 -30.4187 15.1078 -27.8496 -15.7772 TIMING: 42335000 CPU: 33823.8, 0.00931362/step Wall: 33823.8, 0.00931362/step, 19.8303 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42335000 1913.0889 10498.8512 6869.1084 100.3007 -81439.6009 489.2658 0.0000 0.0000 24300.0804 -37268.9053 308.8086 -61568.9857 -37101.8249 308.7988 -445.6497 -402.0380 350643.7571 -29.5026 -29.7423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42335000 LDB: ============= START OF LOAD BALANCING ============== 33829.1 LDB: ============== END OF LOAD BALANCING =============== 33829.1 LDB: =============== DONE WITH MIGRATION ================ 33829.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33829.4 LDB: Largest compute 1140 load 0.043118 is 13.1% of average load 0.328299 LDB: Average compute 0.011237 is 3.4% of average load 0.328299 LDB: TIME 33829.4 LOAD: AVG 0.328299 MAX 0.361636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33829.4 LOAD: AVG 0.328299 MAX 0.361636 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33829.5 LOAD: AVG 0.328299 MAX 0.345923 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33829.5 LDB: =============== DONE WITH MIGRATION ================ 33829.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42335500 268.092 205.418 262.059 205.418 -208.052 41.8979 262.059 41.8979 206.383 GPRESSURE: 42335500 134.062 145.669 211.463 188.105 -14.8785 -48.9139 239.488 -18.7135 131.504 PRESSAVG: 42335500 7.10312 1.17828 -24.3127 1.17828 58.7191 -63.5373 -24.3127 -63.5373 -17.1747 GPRESSAVG: 42335500 6.00296 0.305775 -25.7727 0.114623 58.699 -66.6928 -26.0269 -61.9937 -16.1719 TIMING: 42335500 CPU: 33828.5, 0.00931375/step Wall: 33828.5, 0.00931375/step, 19.8292 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42335500 1916.5635 10401.6878 6882.0399 90.5305 -81605.3107 740.8315 0.0000 0.0000 24221.5216 -37352.1360 307.8102 -61573.6576 -37170.3035 309.4853 88.8077 83.5623 351055.3746 16.2158 16.1767 PRESSURE: 42336000 107.78 -343.153 -6.92435 -343.153 115.129 5.19347 -6.92435 5.19347 289.042 GPRESSURE: 42336000 210.507 -255.156 41.5034 -363.175 8.64687 -1.31748 -64.9829 78.5133 328.871 PRESSAVG: 42336000 -23.5692 2.42945 18.3504 2.42945 1.50616 -1.98377 18.3504 -1.98377 16.2647 GPRESSAVG: 42336000 -22.7332 1.51269 19.0565 1.78482 3.32468 -3.99688 16.4468 -3.47265 16.3826 TIMING: 42336000 CPU: 33833.1, 0.00927635/step Wall: 33833.1, 0.00927635/step, 19.7483 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42336000 1910.4374 10475.7733 6885.0315 97.8714 -81569.0708 690.5104 0.0000 0.0000 24330.8982 -37178.5486 309.2002 -61509.4468 -37010.1779 310.0380 170.6505 182.6748 350173.0840 -1.9328 -1.0087 PRESSURE: 42336500 -31.9686 -106.552 -116.889 -106.552 196.398 -221.821 -116.889 -221.821 -153.354 GPRESSURE: 42336500 1.66741 -76.2703 -61.2617 -169.999 223.858 -77.8218 -201.106 -236.995 -103.971 PRESSAVG: 42336500 -79.5178 -12.0513 38.9872 -12.0513 62.3866 -14.0675 38.9872 -14.0675 -20.6656 GPRESSAVG: 42336500 -79.0352 -11.8963 39.2364 -13.5942 62.812 -15.1385 41.9847 -12.2091 -21.0924 TIMING: 42336500 CPU: 33837.8, 0.00935317/step Wall: 33837.8, 0.00935317/step, 19.9106 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42336500 1845.9297 10425.5480 6806.7852 86.1233 -81494.9433 575.6255 0.0000 0.0000 24293.8692 -37461.0624 308.7297 -61754.9317 -37284.7380 308.7581 3.6917 40.5182 349066.6859 -12.5989 -12.4385 LDB: ============= START OF LOAD BALANCING ============== 33844 LDB: ============== END OF LOAD BALANCING =============== 33844 LDB: =============== DONE WITH MIGRATION ================ 33844 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33844.3 LDB: Largest compute 3083 load 0.043175 is 13.1% of average load 0.329991 LDB: Average compute 0.011238 is 3.4% of average load 0.329991 LDB: TIME 33844.3 LOAD: AVG 0.329991 MAX 0.351284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33844.3 LOAD: AVG 0.329991 MAX 0.351284 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33844.4 LOAD: AVG 0.329991 MAX 0.34789 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33844.4 LDB: =============== DONE WITH MIGRATION ================ 33844.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42337000 452.809 217.233 83.6057 217.233 -112.836 55.7433 83.6057 55.7433 -185.911 GPRESSURE: 42337000 555.04 47.2736 -49.8628 183.229 -103.124 -14.9095 59.6237 -19.0182 -222.88 PRESSAVG: 42337000 21.6611 10.0689 -38.8286 10.0689 -23.2922 -24.693 -38.8286 -24.693 10.339 GPRESSAVG: 42337000 22.1403 9.81653 -37.6234 7.64266 -23.6589 -26.0526 -36.0673 -25.6205 10.6387 TIMING: 42337000 CPU: 33842.5, 0.00934844/step Wall: 33842.5, 0.00934844/step, 19.8992 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42337000 1948.4072 10456.9333 6922.0109 82.8510 -81663.9416 777.9172 0.0000 0.0000 24246.0772 -37229.7448 308.1223 -61475.8220 -37051.8100 309.1981 51.3541 76.3454 350626.8107 2.9026 3.0401 PRESSURE: 42337500 -713.567 -125.081 -147.903 -125.081 104.611 200.597 -147.903 200.597 -98.5833 GPRESSURE: 42337500 -638.289 38.8089 3.38192 -319.12 -16.5042 142.657 -89.4882 140.458 -10.4963 PRESSAVG: 42337500 -0.788583 14.4579 -8.17987 14.4579 -7.26294 0.811867 -8.17987 0.811867 0.525123 GPRESSAVG: 42337500 0.189966 15.2535 -8.56338 14.996 -6.33363 -0.793467 -8.10083 1.73222 1.518 TIMING: 42337500 CPU: 33847.1, 0.00922363/step Wall: 33847.1, 0.00922363/step, 19.6322 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42337500 1880.2127 10393.1241 6859.3548 85.8125 -81474.2263 662.4494 0.0000 0.0000 24201.8451 -37391.4276 307.5602 -61593.2728 -37222.3846 309.6619 -235.8465 -221.7630 351502.9799 -2.5088 -1.5419 PRESSURE: 42338000 -4.4381 -86.7451 -116.158 -86.7451 -87.2548 59.7011 -116.158 59.7011 -318.889 GPRESSURE: 42338000 66.2488 89.354 31.0816 4.15201 -220.385 80.2436 -132.295 49.9651 -138.796 PRESSAVG: 42338000 51.7192 -33.0011 -16.0213 -33.0011 -7.51251 40.9953 -16.0213 40.9953 -5.2331 GPRESSAVG: 42338000 50.1454 -32.4223 -15.9684 -33.6192 -8.63613 42.1932 -13.9031 39.0719 -5.53693 TIMING: 42338000 CPU: 33851.7, 0.00933933/step Wall: 33851.7, 0.00933933/step, 19.8772 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42338000 1890.0335 10344.4299 6839.7948 94.3835 -81770.1904 677.9867 0.0000 0.0000 24156.0625 -37767.4995 306.9784 -61923.5620 -37588.8813 308.3531 -136.8607 -97.6444 350207.8531 12.9912 11.9908 PRESSURE: 42338500 291.627 -125.16 -159.996 -125.16 609.166 -28.9713 -159.996 -28.9713 -169.152 GPRESSURE: 42338500 228.202 -261.06 -228.662 155.244 523.173 -0.22302 -38.3083 48.9275 5.19577 PRESSAVG: 42338500 -16.5286 -10.5128 -10.2226 -10.5128 54.9469 2.6216 -10.2226 2.6216 -19.0992 GPRESSAVG: 42338500 -18.1268 -11.882 -11.6185 -8.40646 55.3289 1.10455 -9.27217 3.03966 -17.698 TIMING: 42338500 CPU: 33856.4, 0.00929169/step Wall: 33856.4, 0.00929169/step, 19.7745 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42338500 1924.1619 10360.2456 6890.0576 93.4805 -81949.0615 794.9124 0.0000 0.0000 24413.6433 -37472.5603 310.2518 -61886.2036 -37293.3910 308.1058 243.8804 252.1904 349991.1428 6.4397 6.5014 LDB: ============= START OF LOAD BALANCING ============== 33858.8 LDB: ============== END OF LOAD BALANCING =============== 33858.8 LDB: =============== DONE WITH MIGRATION ================ 33858.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33859.2 LDB: Largest compute 1338 load 0.043968 is 13.3% of average load 0.330286 LDB: Average compute 0.011246 is 3.4% of average load 0.330286 LDB: TIME 33859.2 LOAD: AVG 0.330286 MAX 0.357973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33859.2 LOAD: AVG 0.330286 MAX 0.357973 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33859.2 LOAD: AVG 0.330286 MAX 0.347967 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33859.2 LDB: =============== DONE WITH MIGRATION ================ 33859.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42339000 191.345 118.895 18.2308 118.895 69.0491 247.905 18.2308 247.905 381.82 GPRESSURE: 42339000 270.655 175.21 107.153 -43.1524 142.331 195.759 67.1183 369.182 301.76 PRESSAVG: 42339000 -37.8894 71.7087 54.9785 71.7087 -4.24773 5.66153 54.9785 5.66153 31.1313 GPRESSAVG: 42339000 -37.8805 72.1599 53.971 69.3022 -6.42809 7.04392 54.3591 4.30049 31.63 TIMING: 42339000 CPU: 33861, 0.00926317/step Wall: 33861, 0.00926317/step, 19.7125 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42339000 1902.8974 10263.5906 6811.0138 102.5395 -81617.8579 791.7169 0.0000 0.0000 24185.8341 -37560.2655 307.3567 -61746.0997 -37379.7232 308.5370 214.0715 238.2487 349608.8143 -3.6686 -4.2262 PRESSURE: 42339500 71.2785 -378.583 -82.253 -378.583 -586.435 73.5875 -82.253 73.5875 -143.907 GPRESSURE: 42339500 56.3392 -427.327 -213.158 -204.741 -599.819 204.334 -127.28 -146.703 -84.3264 PRESSAVG: 42339500 8.94256 8.1162 -34.4283 8.1162 15.6492 20.7625 -34.4283 20.7625 4.86715 GPRESSAVG: 42339500 8.24575 10.0506 -34.7878 6.61437 15.4921 22.9901 -33.3423 19.7144 4.85422 TIMING: 42339500 CPU: 33865.6, 0.00918155/step Wall: 33865.6, 0.00918155/step, 19.5376 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42339500 1886.6409 10490.6724 6861.2342 91.6871 -81682.9914 739.0184 0.0000 0.0000 24467.4917 -37146.2466 310.9361 -61613.7384 -36970.5084 309.0864 -219.6877 -209.2687 349940.0839 9.8196 9.5307 WRITING COORDINATES TO DCD FILE AT STEP 42340000 WRITING COORDINATES TO RESTART FILE AT STEP 42340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42340000 134.297 30.5705 -83.5882 30.5705 -134.749 28.4131 -83.5882 28.4131 -163.921 GPRESSURE: 42340000 42.1061 133.296 -134.073 80.3416 -38.4424 246.79 -26.7975 -53.7607 -194.554 PRESSAVG: 42340000 12.5277 23.3725 37.8683 23.3725 33.2048 4.41939 37.8683 4.41939 -2.39867 GPRESSAVG: 42340000 12.1108 25.3917 36.3225 22.8921 34.3412 6.2058 37.8635 4.8686 -1.76155 TIMING: 42340000 CPU: 33870.4, 0.00954129/step Wall: 33870.4, 0.00954129/step, 20.3017 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42340000 1892.6402 10356.0709 6829.2119 91.7918 -81324.9496 585.6606 0.0000 0.0000 24373.4830 -37196.0913 309.7414 -61569.5743 -37022.8608 309.4815 -54.7910 -63.6301 350185.4737 14.4446 14.8968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42340000 LDB: ============= START OF LOAD BALANCING ============== 33873.8 LDB: ============== END OF LOAD BALANCING =============== 33873.8 LDB: =============== DONE WITH MIGRATION ================ 33873.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33874.1 LDB: Largest compute 454 load 0.046464 is 14.1% of average load 0.329653 LDB: Average compute 0.011250 is 3.4% of average load 0.329653 LDB: TIME 33874.1 LOAD: AVG 0.329653 MAX 0.353904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33874.1 LOAD: AVG 0.329653 MAX 0.353904 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33874.1 LOAD: AVG 0.329653 MAX 0.34753 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33874.1 LDB: =============== DONE WITH MIGRATION ================ 33874.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42340500 -6.12508 190.864 -3.92477 190.864 -112.198 51.4181 -3.92477 51.4181 -141.437 GPRESSURE: 42340500 -13.8349 297.62 91.7819 -14.2828 -252.977 96.0126 -326.925 -192.091 97.4027 PRESSAVG: 42340500 10.4709 35.9245 -15.5926 35.9245 -5.73987 -32.6067 -15.5926 -32.6067 7.71288 GPRESSAVG: 42340500 10.0572 34.7717 -13.6508 36.7947 -5.7051 -32.538 -17.2237 -31.5373 9.0862 TIMING: 42340500 CPU: 33875, 0.0092589/step Wall: 33875, 0.0092589/step, 19.6996 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42340500 1960.7983 10392.4517 6901.3774 80.0941 -81499.0022 614.8816 0.0000 0.0000 24202.1436 -37347.2555 307.5640 -61549.3991 -37177.3983 309.1408 -86.5868 -56.4696 350173.9301 4.1480 4.4794 PRESSURE: 42341000 -116.332 39.1717 -0.7433 39.1717 0.792144 372.991 -0.7433 372.991 -80.7601 GPRESSURE: 42341000 -70.872 115.154 15.9285 -13.2602 16.5158 351.973 178 99.2997 -27.1797 PRESSAVG: 42341000 11.3435 -2.51467 -12.1722 -2.51467 29.7325 4.00566 -12.1722 4.00566 9.19051 GPRESSAVG: 42341000 12.1497 -1.30187 -10.9215 -1.60036 29.6751 4.17955 -12.5127 4.45576 8.49769 TIMING: 42341000 CPU: 33879.7, 0.00930351/step Wall: 33879.7, 0.00930351/step, 19.7932 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42341000 1909.6023 10371.2735 6848.5248 89.6800 -81601.6219 691.0653 0.0000 0.0000 24270.8706 -37420.6054 308.4374 -61691.4760 -37234.3005 309.7140 -65.4333 -27.1786 348217.1996 16.7555 16.7742 PRESSURE: 42341500 208.48 468.421 -130.87 468.421 -138.651 -112.003 -130.87 -112.003 519.34 GPRESSURE: 42341500 78.9814 304.268 -118.189 389.601 -81.5916 -28.693 -203.443 -226.9 563.61 PRESSAVG: 42341500 46.2482 47.8045 -46.4307 47.8045 -63.448 25.0994 -46.4307 25.0994 13.4035 GPRESSAVG: 42341500 46.7477 46.7409 -46.6809 48.6158 -62.7944 22.2132 -47.2218 23.779 12.5186 TIMING: 42341500 CPU: 33884.3, 0.00931301/step Wall: 33884.3, 0.00931301/step, 19.8121 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42341500 1872.5188 10362.0124 6875.6927 100.3868 -81413.9644 531.3246 0.0000 0.0000 24387.2069 -37284.8223 309.9158 -61672.0292 -37098.6449 308.7568 196.3899 186.9998 350495.1046 -1.2654 -1.1760 LDB: ============= START OF LOAD BALANCING ============== 33888.6 LDB: ============== END OF LOAD BALANCING =============== 33888.6 LDB: =============== DONE WITH MIGRATION ================ 33888.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33889 LDB: Largest compute 1140 load 0.041909 is 12.7% of average load 0.329900 LDB: Average compute 0.011271 is 3.4% of average load 0.329900 LDB: TIME 33889 LOAD: AVG 0.3299 MAX 0.355645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33889 LOAD: AVG 0.3299 MAX 0.355645 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33889 LOAD: AVG 0.3299 MAX 0.34747 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33889 LDB: =============== DONE WITH MIGRATION ================ 33889 Info: useSync: 1 useProxySync: 0 PRESSURE: 42342000 656.247 6.42085 135.527 6.42085 -178.778 275.134 135.527 275.134 -180.272 GPRESSURE: 42342000 454.727 -132.568 136.02 84.7399 6.4711 154.947 141.263 254.632 -86.5269 PRESSAVG: 42342000 49.4536 27.4459 -2.00827 27.4459 -27.7625 61.2455 -2.00827 61.2455 0.873215 GPRESSAVG: 42342000 50.8157 28.048 -1.90597 28.2255 -28.8459 62.407 -1.37178 58.6435 1.2869 TIMING: 42342000 CPU: 33888.9, 0.00926001/step Wall: 33888.9, 0.00926001/step, 19.6981 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42342000 1876.8171 10344.5268 6857.8656 82.6325 -81561.6304 655.6815 0.0000 0.0000 24490.2119 -37253.8952 311.2248 -61744.1071 -37075.4942 309.3534 99.0654 124.8905 348638.8751 7.5214 7.7522 PRESSURE: 42342500 -382.341 65.309 -350.191 65.309 211.26 92.0304 -350.191 92.0304 -117.433 GPRESSURE: 42342500 -366.875 25.7482 -125.459 191.773 208.143 245.508 -214.723 34.7083 -18.9128 PRESSAVG: 42342500 44.2495 20.0775 10.9878 20.0775 -22.6026 -18.065 10.9878 -18.0649 -5.86115 GPRESSAVG: 42342500 45.3332 19.6655 11.0634 19.6163 -23.3413 -18.0894 9.44064 -16.8285 -5.91851 TIMING: 42342500 CPU: 33893.6, 0.00922891/step Wall: 33893.6, 0.00922891/step, 19.6307 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42342500 1841.1106 10550.5246 6879.2569 98.1053 -82043.2054 956.1200 0.0000 0.0000 24526.0522 -37192.0358 311.6803 -61718.0880 -37021.7865 309.7331 -96.1712 -59.2150 350463.5650 5.2619 5.3578 PRESSURE: 42343000 -363.107 32.9461 10.0119 32.9461 230.378 -96.8802 10.0119 -96.8802 -467.458 GPRESSURE: 42343000 -230.769 -54.3162 60.5201 -126.407 200.889 -32.2751 -126.973 -212.606 -457.388 PRESSAVG: 42343000 1.36358 34.3616 10.3713 34.3616 -3.33414 40.2594 10.3713 40.2594 13.4235 GPRESSAVG: 42343000 3.37831 34.7745 10.1164 33.5635 -5.02528 40.1988 10.3797 39.9619 15.5171 TIMING: 42343000 CPU: 33898.2, 0.00927472/step Wall: 33898.2, 0.00927472/step, 19.7268 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42343000 1941.1780 10427.2026 6892.8452 88.9280 -81526.0700 535.8908 0.0000 0.0000 24291.2116 -37348.8138 308.6959 -61640.0253 -37169.4559 309.3285 -200.0626 -162.4224 350023.2218 3.8177 4.6234 LDB: ============= START OF LOAD BALANCING ============== 33903.4 LDB: ============== END OF LOAD BALANCING =============== 33903.4 LDB: =============== DONE WITH MIGRATION ================ 33903.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33903.8 LDB: Largest compute 3084 load 0.043794 is 13.3% of average load 0.329831 LDB: Average compute 0.011264 is 3.4% of average load 0.329831 LDB: TIME 33903.8 LOAD: AVG 0.329831 MAX 0.354287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33903.8 LOAD: AVG 0.329831 MAX 0.354287 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33903.8 LOAD: AVG 0.329831 MAX 0.346786 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33903.8 LDB: =============== DONE WITH MIGRATION ================ 33903.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42343500 175.128 218.509 126.331 218.509 274.935 287.426 126.331 287.426 51.2715 GPRESSURE: 42343500 88.7095 89.9921 -14.5434 356.135 356.016 266.869 146.529 164.03 118.445 PRESSAVG: 42343500 8.48018 24.8635 -30.1979 24.8635 31.253 33.9081 -30.1979 33.9081 6.66648 GPRESSAVG: 42343500 8.84349 27.1056 -30.485 25.2392 31.9204 31.4331 -30.4478 33.1963 6.54287 TIMING: 42343500 CPU: 33902.8, 0.00926783/step Wall: 33902.8, 0.00926783/step, 19.7109 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42343500 1895.7352 10442.1803 6890.5157 89.6462 -81728.2194 581.8751 0.0000 0.0000 24480.5146 -37347.7524 311.1016 -61828.2670 -37176.4535 309.2697 167.1116 187.7234 349080.4861 15.4665 15.7689 PRESSURE: 42344000 -151.033 -283.136 107.189 -283.136 -67.1939 105.009 107.189 105.009 1015.54 GPRESSURE: 42344000 -102.241 -242.94 255.889 -308.293 -136.274 279.803 -2.09233 151.429 1039.82 PRESSAVG: 42344000 -38.1475 -1.82356 8.58976 -1.82356 -37.9239 -24.0911 8.58976 -24.0911 -0.230438 GPRESSAVG: 42344000 -38.4169 -0.969704 10.762 -1.85932 -37.5028 -22.2228 7.5238 -23.1941 0.0405179 TIMING: 42344000 CPU: 33907.4, 0.00923663/step Wall: 33907.4, 0.00923663/step, 19.6432 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42344000 1846.4205 10494.2145 6840.9223 86.5284 -81503.4902 623.1627 0.0000 0.0000 24424.5614 -37187.6803 310.3905 -61612.2417 -37002.4262 310.4705 265.7698 267.1032 349984.6786 -25.4340 -25.2931 PRESSURE: 42344500 -665.647 228.15 59.1057 228.15 547.478 -178.482 59.1057 -178.482 -417.711 GPRESSURE: 42344500 -555.076 259.2 166.813 265.884 413.623 -91.1957 151.739 -165.944 -312.6 PRESSAVG: 42344500 16.1744 40.8902 31.0495 40.8902 -9.60702 -37.4907 31.0495 -37.4907 -22.1791 GPRESSAVG: 42344500 14.3816 38.4384 30.2372 40.5492 -8.46922 -37.433 30.9517 -39.6113 -19.1084 TIMING: 42344500 CPU: 33912.1, 0.00922763/step Wall: 33912.1, 0.00922763/step, 19.6228 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42344500 1912.6696 10554.8508 6810.6805 99.6629 -81802.7712 747.1469 0.0000 0.0000 24313.4875 -37364.2729 308.9790 -61677.7605 -37180.5134 310.2516 -178.6266 -151.3509 349980.8222 -5.2039 -4.3987 LDB: ============= START OF LOAD BALANCING ============== 33918.2 LDB: ============== END OF LOAD BALANCING =============== 33918.2 LDB: =============== DONE WITH MIGRATION ================ 33918.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33918.6 LDB: Largest compute 1184 load 0.044137 is 13.4% of average load 0.329988 LDB: Average compute 0.011270 is 3.4% of average load 0.329988 LDB: TIME 33918.6 LOAD: AVG 0.329988 MAX 0.350796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33918.6 LOAD: AVG 0.329988 MAX 0.350796 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33918.6 LOAD: AVG 0.329988 MAX 0.347693 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33918.6 LDB: =============== DONE WITH MIGRATION ================ 33918.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42345000 WRITING COORDINATES TO RESTART FILE AT STEP 42345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42345000 218.334 -145.235 191.59 -145.235 -255.988 -188.788 191.59 -188.788 227.586 GPRESSURE: 42345000 259.412 -282.55 1.34131 -222.002 -192.584 -182.734 354.773 -121.374 172.196 PRESSAVG: 42345000 -5.63556 64.5519 -8.98309 64.5519 5.52987 -7.4587 -8.98309 -7.4587 13.8197 GPRESSAVG: 42345000 -3.37041 64.8419 -8.31409 64.3917 4.5256 -7.14836 -12.2602 -8.54246 12.338 TIMING: 42345000 CPU: 33916.8, 0.00939907/step Wall: 33916.8, 0.00939907/step, 19.9861 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42345000 1962.9025 10496.9490 6859.8018 83.9889 -81714.6973 608.3507 0.0000 0.0000 24307.5443 -37395.1602 308.9034 -61702.7045 -37208.2949 309.9250 63.3107 79.6745 348826.1196 4.5713 4.4977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42345000 PRESSURE: 42345500 539.939 -227.505 -129.644 -227.505 -114.595 -241.224 -129.644 -241.224 331.521 GPRESSURE: 42345500 433.862 -146.151 -89.1471 -331.824 114.459 -171.385 -5.70195 -221.239 277.23 PRESSAVG: 42345500 -14.2827 35.7199 -5.56775 35.7199 -36.8458 -2.25897 -5.56775 -2.25897 4.35817 GPRESSAVG: 42345500 -15.0382 32.1074 -8.59599 35.0775 -38.8424 -1.91239 -1.65709 -2.82747 2.92114 TIMING: 42345500 CPU: 33921.4, 0.00931986/step Wall: 33921.4, 0.00931986/step, 19.8164 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42345500 1853.0493 10461.0950 6818.1981 96.4314 -81684.2329 628.6248 0.0000 0.0000 24478.0518 -37348.7825 311.0703 -61826.8343 -37172.6778 309.6983 252.2885 275.1839 348520.5242 -15.5901 -16.9865 PRESSURE: 42346000 29.8952 -30.7597 51.8242 -30.7597 249.633 41.1887 51.8242 41.1887 357.538 GPRESSURE: 42346000 272.125 -67.1238 15.764 -58.0441 215.304 0.615097 146.142 86.9729 201.363 PRESSAVG: 42346000 -21.1388 93.7943 -1.60502 93.7943 11.1263 -11.7715 -1.60502 -11.7715 -19.5278 GPRESSAVG: 42346000 -20.4534 94.1731 -1.93751 96.0695 11.5539 -12.1856 -1.20807 -11.4833 -18.9361 TIMING: 42346000 CPU: 33926.1, 0.00927405/step Wall: 33926.1, 0.00927405/step, 19.7177 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42346000 1918.0729 10456.9667 6916.1035 103.1664 -81436.2970 674.2596 0.0000 0.0000 24267.7154 -37100.0125 308.3973 -61367.7279 -36910.1443 310.6631 212.3552 229.5974 349764.2396 -9.8468 -9.2786 PRESSURE: 42346500 104.491 -216.946 165.672 -216.946 24.3049 -195.748 165.672 -195.748 -702.474 GPRESSURE: 42346500 199.091 -289.661 119.118 -149.396 0.0104069 -386.434 180.551 -58.1458 -680.888 PRESSAVG: 42346500 -55.6981 4.17313 30.0548 4.17313 57.7378 6.38032 30.0548 6.38032 3.76158 GPRESSAVG: 42346500 -54.2149 3.49168 31.0881 2.25549 56.7422 6.59437 28.2795 7.62421 1.96277 TIMING: 42346500 CPU: 33930.7, 0.00925956/step Wall: 33930.7, 0.00925956/step, 19.6856 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42346500 1938.6599 10473.3446 6813.5294 89.3324 -81375.9303 500.9928 0.0000 0.0000 24268.8462 -37291.2249 308.4117 -61560.0711 -37121.2373 309.9883 -191.2262 -160.5955 349806.6922 1.9337 1.4967 LDB: ============= START OF LOAD BALANCING ============== 33933.1 LDB: ============== END OF LOAD BALANCING =============== 33933.1 LDB: =============== DONE WITH MIGRATION ================ 33933.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33933.5 LDB: Largest compute 3084 load 0.043341 is 13.1% of average load 0.330860 LDB: Average compute 0.011284 is 3.4% of average load 0.330860 LDB: TIME 33933.5 LOAD: AVG 0.33086 MAX 0.353956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33933.5 LOAD: AVG 0.33086 MAX 0.353956 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33933.5 LOAD: AVG 0.33086 MAX 0.348779 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33933.5 LDB: =============== DONE WITH MIGRATION ================ 33933.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42347000 -198.483 -352.585 -110.862 -352.585 -294.692 172.218 -110.862 172.218 516.522 GPRESSURE: 42347000 -174.594 -398.288 -184.165 -200.297 -123.977 46.9938 -248.927 70.0234 404.676 PRESSAVG: 42347000 -24.06 23.5772 53.527 23.5772 38.1531 -44.1224 53.527 -44.1224 4.83082 GPRESSAVG: 42347000 -23.4526 24.1927 53.5854 22.0717 39.9579 -43.5478 54.3953 -44.3237 5.24287 TIMING: 42347000 CPU: 33935.3, 0.00928478/step Wall: 33935.3, 0.00928478/step, 19.7379 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42347000 1906.7716 10454.8529 6882.7735 89.4428 -81554.8439 687.8931 0.0000 0.0000 24247.4224 -37285.6877 308.1394 -61533.1101 -37100.0737 310.4267 7.7822 35.3681 348689.4985 6.3080 7.2494 PRESSURE: 42347500 -260.508 65.5839 -308.995 65.5839 175.38 162.556 -308.995 162.556 763.13 GPRESSURE: 42347500 -185.889 151.579 -202.11 250.617 102.877 88.0844 -448.441 161.689 802.997 PRESSAVG: 42347500 29.7582 33.519 62.3026 33.519 23.0957 -24.0388 62.3026 -24.0388 -0.805292 GPRESSAVG: 42347500 31.5068 33.432 62.9218 33.4944 22.9186 -24.4255 63.3556 -25.3397 -1.06214 TIMING: 42347500 CPU: 33939.9, 0.00922872/step Wall: 33939.9, 0.00922872/step, 19.6174 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42347500 1900.1053 10512.8587 6862.9568 99.7044 -81408.0281 446.6039 0.0000 0.0000 24247.9060 -37337.8929 308.1455 -61585.7989 -37150.6932 309.1636 226.0008 239.9950 347853.1692 17.3495 17.7877 PRESSURE: 42348000 -154.533 111.964 -167.939 111.964 281.806 -109.065 -167.939 -109.065 -341.764 GPRESSURE: 42348000 -139.776 136.231 -213.425 241.315 381.972 -150.799 -205.172 -149.913 -303.886 PRESSAVG: 42348000 32.418 37.2796 39.8801 37.2796 13.2869 -55.2463 39.8801 -55.2463 -5.82814 GPRESSAVG: 42348000 33.2209 35.5609 39.2594 35.9945 12.3751 -54.9464 40.7458 -54.9555 -7.21784 TIMING: 42348000 CPU: 33944.6, 0.00926711/step Wall: 33944.6, 0.00926711/step, 19.6978 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42348000 1871.8509 10477.4555 6848.7711 89.3062 -81247.3852 524.6213 0.0000 0.0000 24527.6309 -36907.7493 311.7003 -61435.3802 -36721.6685 310.7533 -71.4970 -20.5635 350403.7855 13.2923 12.7927 LDB: ============= START OF LOAD BALANCING ============== 33948 LDB: ============== END OF LOAD BALANCING =============== 33948 LDB: =============== DONE WITH MIGRATION ================ 33948 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33948.3 LDB: Largest compute 454 load 0.043375 is 13.1% of average load 0.329901 LDB: Average compute 0.011244 is 3.4% of average load 0.329901 LDB: TIME 33948.3 LOAD: AVG 0.329901 MAX 0.350399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33948.3 LOAD: AVG 0.329901 MAX 0.350399 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33948.3 LOAD: AVG 0.329901 MAX 0.347623 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33948.3 LDB: =============== DONE WITH MIGRATION ================ 33948.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42348500 44.8631 -171.485 423.636 -171.485 -363.025 227.091 423.636 227.091 408.946 GPRESSURE: 42348500 43.4879 -6.17892 528.899 -162.015 -274.054 208.89 359.971 181.188 436.811 PRESSAVG: 42348500 -65.3376 40.5137 42.344 40.5137 2.00281 -45.2573 42.344 -45.2573 -7.01516 GPRESSAVG: 42348500 -65.76 42.1004 42.2685 39.3991 2.88882 -44.8077 43.5124 -46.2116 -6.61384 TIMING: 42348500 CPU: 33949.2, 0.00928319/step Wall: 33949.2, 0.00928319/step, 19.7306 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42348500 1905.5108 10519.5036 6891.1821 106.5165 -81465.3924 658.0048 0.0000 0.0000 24617.4616 -36767.2130 312.8419 -61384.6746 -36579.8691 311.4735 30.2613 68.7482 350537.9009 -23.4500 -23.1617 PRESSURE: 42349000 406.457 -285.439 139.4 -285.439 193.966 -82.5831 139.4 -82.5831 458.441 GPRESSURE: 42349000 419.771 -128.733 52.9028 -111.603 241.831 -64.4787 153.809 98.1877 479.767 PRESSAVG: 42349000 49.4456 70.1592 14.9902 70.1592 -79.8114 42.8677 14.9902 42.8677 0.219048 GPRESSAVG: 42349000 47.2732 71.5968 14.2524 69.1839 -79.3565 41.312 15.7425 46.3078 1.14175 TIMING: 42349000 CPU: 33953.8, 0.00921599/step Wall: 33953.8, 0.00921599/step, 19.5865 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42349000 1839.2852 10465.9228 6881.2607 91.2169 -81332.9555 663.1930 0.0000 0.0000 24602.8565 -36789.2204 312.6563 -61392.0769 -36613.1288 311.7870 352.9546 380.4564 350350.3167 -10.0489 -10.3138 PRESSURE: 42349500 -150.136 169.073 191.549 169.073 -442.491 23.2307 191.549 23.2307 600.387 GPRESSURE: 42349500 -65.9291 171.362 104.377 178.021 -432.253 -99.9347 125.969 23.9414 567.339 PRESSAVG: 42349500 14.2041 106.058 17.4361 106.058 -4.62552 -11.6982 17.4361 -11.6982 -9.46816 GPRESSAVG: 42349500 13.2981 105.798 16.4452 108.694 -4.3007 -11.2133 15.9992 -11.3025 -9.9128 TIMING: 42349500 CPU: 33958.4, 0.009206/step Wall: 33958.4, 0.009206/step, 19.564 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42349500 1920.2536 10478.1315 6918.1149 94.3380 -81808.5435 746.9432 0.0000 0.0000 24538.1033 -37112.6590 311.8334 -61650.7623 -36932.2336 310.1823 2.5868 23.0521 348721.2140 0.0368 -0.3051 LDB: ============= START OF LOAD BALANCING ============== 33962.7 LDB: ============== END OF LOAD BALANCING =============== 33962.7 LDB: =============== DONE WITH MIGRATION ================ 33962.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33963.1 LDB: Largest compute 454 load 0.042369 is 12.8% of average load 0.330756 LDB: Average compute 0.011273 is 3.4% of average load 0.330756 LDB: TIME 33963.1 LOAD: AVG 0.330756 MAX 0.350815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33963.1 LOAD: AVG 0.330756 MAX 0.350815 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33963.1 LOAD: AVG 0.330756 MAX 0.348296 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33963.1 LDB: =============== DONE WITH MIGRATION ================ 33963.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42350000 WRITING COORDINATES TO RESTART FILE AT STEP 42350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42350000 400.443 -136.048 13.415 -136.048 -338.659 80.6118 13.415 80.6118 236.892 GPRESSURE: 42350000 300.231 63.0063 188.062 -158.68 -222.812 135.058 -130.468 80.9691 326.675 PRESSAVG: 42350000 -10.2865 65.6435 40.1993 65.6435 29.1588 29.8749 40.1993 29.8749 2.27001 GPRESSAVG: 42350000 -11.8283 64.6017 42.4331 64.4631 29.0155 29.4159 39.3363 28.2835 3.09286 TIMING: 42350000 CPU: 33963.1, 0.00932563/step Wall: 33963.1, 0.00932563/step, 19.817 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42350000 1870.7683 10476.9757 6844.6501 93.5763 -81485.0002 580.4287 0.0000 0.0000 24363.8579 -37254.7431 309.6191 -61618.6011 -37079.5830 309.7308 99.5586 134.6983 348842.5869 7.0474 6.7600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42350000 PRESSURE: 42350500 472.689 -298.387 -13.4647 -298.387 -140.43 140.03 -13.4647 140.03 -146.635 GPRESSURE: 42350500 587.978 -93.8239 -85.611 -303.568 -179.718 177.375 -90.7485 188.354 -192.347 PRESSAVG: 42350500 25.5038 41.6096 -16.111 41.6096 0.694556 -28.8601 -16.111 -28.8601 2.32205 GPRESSAVG: 42350500 28.0626 41.6907 -15.2331 41.4316 0.0368754 -27.6197 -14.7609 -28.7972 1.28013 TIMING: 42350500 CPU: 33967.7, 0.00924045/step Wall: 33967.7, 0.00924044/step, 19.6347 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42350500 1953.8189 10468.9387 6876.4658 100.6532 -81452.1507 556.5360 0.0000 0.0000 24539.2069 -36956.5313 311.8474 -61495.7382 -36775.8736 310.8679 61.8748 71.9710 347389.5403 9.5068 9.7932 PRESSURE: 42351000 283.107 -118.7 103.323 -118.7 -416.023 -107.695 103.323 -107.695 -151.824 GPRESSURE: 42351000 290.616 -171.007 45.9306 -3.87722 -372.6 -63.0667 94.0369 -126.129 -121.204 PRESSAVG: 42351000 -4.06553 57.0415 31.1449 57.0415 -16.2593 -7.64001 31.1449 -7.64001 -20.1175 GPRESSAVG: 42351000 -2.35091 58.1572 30.5764 57.9892 -15.7877 -6.79932 29.7128 -8.43799 -18.5157 TIMING: 42351000 CPU: 33972.4, 0.00932231/step Wall: 33972.4, 0.00932232/step, 19.8073 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42351000 1920.2521 10519.3685 6850.3457 86.5224 -81446.8535 529.5066 0.0000 0.0000 24587.3450 -36953.5132 312.4592 -61540.8583 -36770.1013 311.2200 -94.9135 -67.7293 349454.0363 -13.4808 -12.2181 LDB: ============= START OF LOAD BALANCING ============== 33977.6 LDB: ============== END OF LOAD BALANCING =============== 33977.6 LDB: =============== DONE WITH MIGRATION ================ 33977.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33978 LDB: Largest compute 1184 load 0.042150 is 12.8% of average load 0.330517 LDB: Average compute 0.011284 is 3.4% of average load 0.330517 LDB: TIME 33978 LOAD: AVG 0.330517 MAX 0.363879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33978 LOAD: AVG 0.330517 MAX 0.363879 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33978 LOAD: AVG 0.330517 MAX 0.348417 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33978 LDB: =============== DONE WITH MIGRATION ================ 33978 Info: useSync: 1 useProxySync: 0 PRESSURE: 42351500 -187.284 -225.732 -1.41478 -225.732 213.291 123.865 -1.41478 123.865 -934.058 GPRESSURE: 42351500 -188.823 -150.467 -162.056 -35.5438 282.056 66.709 99.9498 110.858 -883.717 PRESSAVG: 42351500 -49.3657 35.63 -49.3696 35.63 -49.8755 30.0496 -49.3696 30.0496 20.2325 GPRESSAVG: 42351500 -49.8573 36.7783 -50.4677 35.5001 -50.6063 30.9829 -47.0173 27.3082 19.8391 TIMING: 42351500 CPU: 33977.1, 0.00937338/step Wall: 33977.1, 0.00937337/step, 19.9145 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42351500 1939.5657 10519.4942 6872.8107 89.9464 -81141.8412 306.6657 0.0000 0.0000 24607.1147 -36806.2437 312.7104 -61413.3584 -36624.0698 312.2493 -302.6838 -263.4949 348808.1827 -26.3363 -26.8748 PRESSURE: 42352000 977.917 -76.6042 197.21 -76.6042 80.7593 256.023 197.21 256.023 -198.009 GPRESSURE: 42352000 709.992 -151.733 229.71 85.9964 185.239 89.4371 349.662 193.997 -12.2786 PRESSAVG: 42352000 20.347 28.1194 6.34009 28.1194 -45.7242 30.6311 6.34009 30.6311 4.00416 GPRESSAVG: 42352000 20.4529 26.7237 7.65013 28.4238 -47.8516 30.3451 7.21192 30.8662 4.64109 TIMING: 42352000 CPU: 33981.7, 0.00934879/step Wall: 33981.7, 0.00934879/step, 19.861 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42352000 1865.5083 10374.4611 6800.9931 88.3971 -81280.4287 675.6562 0.0000 0.0000 24414.4054 -37061.0076 310.2614 -61475.4129 -36876.0385 312.3238 286.8889 294.3173 350800.9548 -7.1244 -7.5859 PRESSURE: 42352500 106.358 259.048 62.8212 259.048 58.7726 303.351 62.8212 303.351 81.2213 GPRESSURE: 42352500 82.0018 210.194 89.0555 401.637 10.9884 322.353 -55.2494 184.985 193.849 PRESSAVG: 42352500 19.7301 36.3211 11.6329 36.3211 -14.0714 -1.05529 11.6329 -1.05529 20.7242 GPRESSAVG: 42352500 20.3735 38.2164 10.6857 34.4049 -15.474 -0.65476 12.084 -1.21218 20.979 TIMING: 42352500 CPU: 33986.4, 0.00927584/step Wall: 33986.4, 0.00927584/step, 19.7047 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42352500 1919.2769 10421.4897 6837.6015 86.7944 -81284.6447 545.0838 0.0000 0.0000 24286.5918 -37187.8067 308.6372 -61474.3985 -37019.6148 310.4805 82.1173 95.6129 349871.4852 8.7943 8.6262 LDB: ============= START OF LOAD BALANCING ============== 33992.5 LDB: ============== END OF LOAD BALANCING =============== 33992.5 LDB: =============== DONE WITH MIGRATION ================ 33992.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33992.9 LDB: Largest compute 3084 load 0.044605 is 13.6% of average load 0.329038 LDB: Average compute 0.011227 is 3.4% of average load 0.329038 LDB: TIME 33992.9 LOAD: AVG 0.329038 MAX 0.351624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 33992.9 LOAD: AVG 0.329038 MAX 0.351624 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 33992.9 LOAD: AVG 0.329038 MAX 0.346617 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 33992.9 LDB: =============== DONE WITH MIGRATION ================ 33992.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42353000 69.2698 -195.933 312.384 -195.933 -55.0889 352.499 312.384 352.499 -258.514 GPRESSURE: 42353000 49.3783 -227.18 456.221 -18.2347 -51.3262 167.035 63.0237 74.4934 -225.354 PRESSAVG: 42353000 -10.8556 34.4303 64.7022 34.4303 75.9916 13.5579 64.7022 13.5579 15.0214 GPRESSAVG: 42353000 -9.32185 35.1835 65.5332 34.7412 74.7973 11.9811 62.3623 13.3564 13.5204 TIMING: 42353000 CPU: 33991, 0.00928337/step Wall: 33991, 0.00928337/step, 19.7194 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42353000 1904.4970 10402.0974 6832.2057 97.3359 -81175.9910 486.9621 0.0000 0.0000 24526.0720 -36926.8210 311.6805 -61452.8930 -36742.4694 310.3354 -81.4444 -75.7674 349811.7087 26.7191 26.3320 PRESSURE: 42353500 -342.807 -149.514 86.1447 -149.514 -37.1732 -45.495 86.1447 -45.495 -153.361 GPRESSURE: 42353500 -496.043 -91.6975 227.834 -166.215 56.251 55.7146 96.2201 65.4145 -85.5661 PRESSAVG: 42353500 16.4796 -10.3445 14.2701 -10.3445 -5.57086 49.0197 14.2701 49.0197 -7.79534 GPRESSAVG: 42353500 17.0137 -10.4681 14.5213 -10.5244 -6.7284 46.9608 14.9476 50.0183 -7.70409 TIMING: 42353500 CPU: 33995.7, 0.0092865/step Wall: 33995.7, 0.0092865/step, 19.7248 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42353500 1914.6000 10455.1079 6847.3296 87.1041 -81346.3944 517.9353 0.0000 0.0000 24445.1379 -37079.1796 310.6520 -61524.3175 -36904.2136 311.5900 -177.7804 -175.1193 349797.3335 1.0378 0.8604 PRESSURE: 42354000 143.176 178.294 312.613 178.294 -41.3361 109.356 312.613 109.356 -227.557 GPRESSURE: 42354000 144.517 361.744 249.574 157.926 188.601 278.557 191.422 37.3898 -334.916 PRESSAVG: 42354000 67.179 -17.9307 6.55886 -17.9307 25.7328 2.15229 6.55886 2.15229 24.0887 GPRESSAVG: 42354000 67.0339 -16.9817 5.83081 -15.578 27.336 3.88623 7.68829 4.47821 23.8067 TIMING: 42354000 CPU: 34000.3, 0.00929426/step Wall: 34000.3, 0.00929426/step, 19.74 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42354000 1930.4215 10445.4007 6836.8121 91.6528 -81115.8621 447.8719 0.0000 0.0000 24477.9417 -36885.7616 311.0689 -61363.7032 -36714.2350 310.9189 -41.9054 -0.5994 349548.1975 39.0002 39.3922 PRESSURE: 42354500 -73.0683 95.6786 118.836 95.6786 -399.779 330.477 118.836 330.477 -277.079 GPRESSURE: 42354500 -109.632 124.073 -20.4194 52.1886 -220.018 345.202 54.5432 332.022 -435.477 PRESSAVG: 42354500 -8.76674 -22.0787 30.1562 -22.0787 9.36743 38.3092 30.1562 38.3092 -30.5236 GPRESSAVG: 42354500 -6.80149 -23.9455 31.2283 -22.1346 7.1882 39.0017 29.8486 37.5749 -29.3604 TIMING: 42354500 CPU: 34005, 0.00934954/step Wall: 34005, 0.00934954/step, 19.8561 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42354500 1839.9142 10478.7200 6810.1492 92.0782 -81157.4512 543.0853 0.0000 0.0000 24356.1415 -37037.3628 309.5210 -61393.5043 -36847.9042 311.2562 -249.9754 -255.0425 350639.4902 -9.9743 -9.6579 LDB: ============= START OF LOAD BALANCING ============== 34007.4 LDB: ============== END OF LOAD BALANCING =============== 34007.4 LDB: =============== DONE WITH MIGRATION ================ 34007.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34007.8 LDB: Largest compute 3083 load 0.042972 is 13.0% of average load 0.329781 LDB: Average compute 0.011224 is 3.4% of average load 0.329781 LDB: TIME 34007.8 LOAD: AVG 0.329781 MAX 0.360154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34007.8 LOAD: AVG 0.329781 MAX 0.360154 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34007.8 LOAD: AVG 0.329781 MAX 0.347699 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34007.8 LDB: =============== DONE WITH MIGRATION ================ 34007.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42355000 WRITING COORDINATES TO RESTART FILE AT STEP 42355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42355000 565.259 -368.821 123.243 -368.821 534.273 40.2441 123.243 40.2441 465.657 GPRESSURE: 42355000 599.603 -363.532 38.8991 -497.427 489.651 -50.38 64.607 -156.431 532.838 PRESSAVG: 42355000 64.4235 -21.9275 42.254 -21.9275 -57.8715 59.49 42.254 59.49 17.1793 GPRESSAVG: 42355000 64.2433 -21.5333 41.1469 -23.744 -57.7316 58.7935 43.8578 58.2478 16.8854 TIMING: 42355000 CPU: 34009.6, 0.00934338/step Wall: 34009.6, 0.00934338/step, 19.8417 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42355000 1885.8581 10478.9505 6875.9550 86.9837 -81531.8496 629.7638 0.0000 0.0000 24314.5041 -37259.8344 308.9919 -61574.3384 -37079.4595 309.7800 521.7299 540.6971 349148.2938 7.9104 7.7991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42355000 PRESSURE: 42355500 629.856 306.963 642.918 306.963 743.815 72.2958 642.918 72.2958 615.962 GPRESSURE: 42355500 711.647 347.648 548.505 335.39 634.386 302.896 663.476 131.139 656.789 PRESSAVG: 42355500 70.914 24.5122 32.819 24.5122 -28.359 4.77793 32.819 4.77793 -26.7192 GPRESSAVG: 42355500 71.5789 25.7237 32.6396 24.4592 -28.1407 5.7906 32.7679 3.61812 -26.9473 TIMING: 42355500 CPU: 34014.3, 0.00933523/step Wall: 34014.3, 0.00933523/step, 19.8231 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42355500 1905.7385 10414.4911 6888.6577 87.8140 -81693.1134 735.5845 0.0000 0.0000 24339.9629 -37320.8647 309.3154 -61660.8276 -37150.2271 309.7622 663.2107 667.6073 348143.9325 5.2786 5.4970 PRESSURE: 42356000 -41.9233 19.6114 178.654 19.6114 186.515 -204.703 178.654 -204.703 545.025 GPRESSURE: 42356000 -0.338531 36.7674 5.97539 46.9768 175.184 -174.591 36.6929 -315.408 543.261 PRESSAVG: 42356000 26.4377 1.82936 13.1596 1.82936 -41.2412 0.657261 13.1596 0.657261 9.0916 GPRESSAVG: 42356000 26.6253 2.21223 14.3081 1.5926 -42.6884 -0.546333 14.2821 0.361014 10.0113 TIMING: 42356000 CPU: 34019, 0.00931219/step Wall: 34019, 0.00931219/step, 19.7729 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42356000 1887.6605 10466.4817 6917.2631 73.7001 -81700.5638 600.6435 0.0000 0.0000 24343.6518 -37411.1632 309.3623 -61754.8149 -37235.8578 309.1255 229.8720 239.3689 348546.2755 -1.9040 -2.0173 LDB: ============= START OF LOAD BALANCING ============== 34022.4 LDB: ============== END OF LOAD BALANCING =============== 34022.4 LDB: =============== DONE WITH MIGRATION ================ 34022.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34022.7 LDB: Largest compute 3083 load 0.044617 is 13.5% of average load 0.329742 LDB: Average compute 0.011254 is 3.4% of average load 0.329742 LDB: TIME 34022.7 LOAD: AVG 0.329742 MAX 0.361396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34022.7 LOAD: AVG 0.329742 MAX 0.361396 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34022.7 LOAD: AVG 0.329742 MAX 0.347344 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34022.7 LDB: =============== DONE WITH MIGRATION ================ 34022.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42356500 113.457 311.751 -22.4601 311.751 -309.076 74.7325 -22.4601 74.7325 138.677 GPRESSURE: 42356500 110.229 247.087 40.8071 207.842 -110.057 155.793 191.622 -71.048 60.8874 PRESSAVG: 42356500 22.1786 0.592338 48.7085 0.592338 -31.6531 44.1853 48.7085 44.1853 -16.3623 GPRESSAVG: 42356500 21.928 -1.58116 49.6709 0.769144 -30.6733 45.0759 48.8331 43.0913 -17.2931 TIMING: 42356500 CPU: 34023.6, 0.00931189/step Wall: 34023.6, 0.00931189/step, 19.7709 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42356500 1884.5054 10444.2808 6860.8659 87.9953 -81569.1900 644.3668 0.0000 0.0000 24384.1708 -37263.0050 309.8772 -61647.1758 -37093.1658 309.4868 -18.9808 20.3531 350745.1359 -8.6123 -8.6795 PRESSURE: 42357000 -101.513 -77.6385 66.7377 -77.6385 110.04 -195.858 66.7377 -195.858 -133.354 GPRESSURE: 42357000 -89.7522 83.5346 225.976 39.5929 128.41 -220.73 311.853 -282.656 -18.36 PRESSAVG: 42357000 65.7203 11.8902 -31.1853 11.8902 -23.3396 3.07213 -31.1853 3.07213 -13.2018 GPRESSAVG: 42357000 66.5499 12.8234 -32.1957 11.6644 -25.4919 2.87924 -30.1398 5.09163 -14.055 TIMING: 42357000 CPU: 34028.3, 0.00925356/step Wall: 34028.3, 0.00925356/step, 19.6458 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42357000 1926.3835 10465.1206 6821.5417 90.4011 -81457.5183 655.5075 0.0000 0.0000 24356.5021 -37142.0619 309.5256 -61498.5639 -36958.8534 310.2295 -41.6093 6.7659 349705.5932 9.7263 9.0010 PRESSURE: 42357500 216.673 161.658 0.289587 161.658 -132.984 17.0365 0.289587 17.0365 125.184 GPRESSURE: 42357500 296.435 116.591 -71.7774 128.11 -157.873 -56.5543 1.71898 61.0864 196.768 PRESSAVG: 42357500 44.1522 96.271 45.0396 96.271 -49.7332 31.7781 45.0396 31.7781 -31.1291 GPRESSAVG: 42357500 44.0568 96.8301 43.2788 96.4916 -50.8968 31.7571 45.535 30.6623 -29.2817 TIMING: 42357500 CPU: 34032.9, 0.00924593/step Wall: 34032.9, 0.00924593/step, 19.6283 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42357500 1903.0154 10334.6733 6802.0205 90.7561 -81404.9522 447.1699 0.0000 0.0000 24487.8273 -37339.4897 311.1945 -61827.3170 -37156.1238 309.4155 69.6244 111.7767 349499.3223 -12.2367 -12.0406 LDB: ============= START OF LOAD BALANCING ============== 34037.2 LDB: ============== END OF LOAD BALANCING =============== 34037.2 LDB: =============== DONE WITH MIGRATION ================ 34037.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34037.6 LDB: Largest compute 3083 load 0.043166 is 13.1% of average load 0.329617 LDB: Average compute 0.011251 is 3.4% of average load 0.329617 LDB: TIME 34037.6 LOAD: AVG 0.329617 MAX 0.359315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34037.6 LOAD: AVG 0.329617 MAX 0.359315 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34037.6 LOAD: AVG 0.329617 MAX 0.34751 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34037.6 LDB: =============== DONE WITH MIGRATION ================ 34037.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42358000 182.575 169.267 135.917 169.267 365.075 285.481 135.917 285.481 -260.828 GPRESSURE: 42358000 217.352 104.016 55.8318 398.226 382.918 317.666 176.438 136.929 -217.455 PRESSAVG: 42358000 7.84256 51.4693 -9.58783 51.4693 -50.1842 68.6499 -9.58783 68.6499 -9.45516 GPRESSAVG: 42358000 7.99381 52.2169 -9.56506 52.113 -49.4858 67.8135 -10.755 70.3497 -9.59964 TIMING: 42358000 CPU: 34037.5, 0.00930083/step Wall: 34037.5, 0.00930083/step, 19.7436 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42358000 1858.8838 10237.5958 6887.1356 84.9420 -81316.6375 642.7015 0.0000 0.0000 24270.4074 -37334.9714 308.4315 -61605.3788 -37160.1367 309.5854 95.6072 127.6049 350333.0513 -17.2656 -17.0306 PRESSURE: 42358500 195.546 203.901 153.549 203.901 -85.7457 297.591 153.549 297.591 -319.183 GPRESSURE: 42358500 199.325 183.342 84.4909 228.895 -29.7105 171.258 85.5646 314.015 -424.525 PRESSAVG: 42358500 34.8843 7.11056 -20.2569 7.11056 -34.5607 14.2984 -20.2569 14.2984 -5.53185 GPRESSAVG: 42358500 35.2181 7.23049 -19.9463 6.86552 -35.399 14.9997 -20.6266 18.0851 -6.739 TIMING: 42358500 CPU: 34042.2, 0.00929356/step Wall: 34042.2, 0.00929356/step, 19.7269 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42358500 1881.2819 10476.5342 6859.5463 98.3503 -81496.5433 453.9408 0.0000 0.0000 24439.6119 -37287.2778 310.5818 -61726.8897 -37110.3600 309.5913 -69.7944 -84.9702 350270.0729 -1.7361 -2.3066 PRESSURE: 42359000 295.695 -285.152 166.248 -285.152 -212.479 84.2027 166.248 84.2027 252.264 GPRESSURE: 42359000 286.948 -325.339 198.273 -428.501 -189.821 119.219 92.2092 124.397 320.275 PRESSAVG: 42359000 32.8108 20.6356 22.7398 20.6356 -83.3195 38.7757 22.7398 38.7757 -9.74574 GPRESSAVG: 42359000 33.2127 20.6002 23.1264 21.4308 -83.0651 37.205 21.768 38.1623 -11.7317 TIMING: 42359000 CPU: 34046.8, 0.00932471/step Wall: 34046.8, 0.00932471/step, 19.7917 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42359000 1942.2327 10401.8775 6857.4711 95.0565 -81807.5206 765.2557 0.0000 0.0000 24426.2902 -37319.3369 310.4125 -61745.6271 -37146.0272 309.6730 111.8267 139.1338 347641.3045 -20.0848 -20.5280 LDB: ============= START OF LOAD BALANCING ============== 34052.1 LDB: ============== END OF LOAD BALANCING =============== 34052.1 LDB: =============== DONE WITH MIGRATION ================ 34052.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34052.5 LDB: Largest compute 3084 load 0.042549 is 12.9% of average load 0.329479 LDB: Average compute 0.011256 is 3.4% of average load 0.329479 LDB: TIME 34052.5 LOAD: AVG 0.329479 MAX 0.356268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34052.5 LOAD: AVG 0.329479 MAX 0.356268 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34052.5 LOAD: AVG 0.329479 MAX 0.347386 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34052.5 LDB: =============== DONE WITH MIGRATION ================ 34052.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42359500 77.6903 -160.343 93.0601 -160.343 -86.9695 115.699 93.0601 115.699 293.238 GPRESSURE: 42359500 210.016 -82.7116 -135.659 -31.9491 -171.277 174.072 -51.0097 52.223 225.955 PRESSAVG: 42359500 33.2707 11.2568 4.16409 11.2568 -12.5673 -22.7126 4.16409 -22.7126 12.3888 GPRESSAVG: 42359500 32.5052 12.0585 2.78485 11.8485 -10.4515 -23.5028 2.30683 -22.3194 11.684 TIMING: 42359500 CPU: 34051.5, 0.00932374/step Wall: 34051.5, 0.00932374/step, 19.7883 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42359500 1862.0035 10381.3220 6903.3367 91.7042 -81458.9271 617.6984 0.0000 0.0000 24271.2479 -37331.6145 308.4422 -61602.8624 -37149.7705 309.1028 94.6530 88.2315 349468.4145 11.0308 11.2459 WRITING COORDINATES TO DCD FILE AT STEP 42360000 WRITING COORDINATES TO RESTART FILE AT STEP 42360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42360000 -73.6017 -17.0789 -229.914 -17.0789 -385.743 156.624 -229.914 156.624 -75.846 GPRESSURE: 42360000 51.6238 -221.885 -81.0737 -138.251 -422.286 142.725 -201.13 113.812 -113.892 PRESSAVG: 42360000 6.00551 67.8454 -4.46487 67.8454 -37.0614 11.5201 -4.46487 11.5201 15.5186 GPRESSAVG: 42360000 5.2042 66.1323 -4.18908 66.2583 -39.1229 12.8489 -4.91894 10.7053 14.1624 TIMING: 42360000 CPU: 34056.1, 0.00924107/step Wall: 34056.1, 0.00924107/step, 19.6116 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42360000 1852.5782 10491.3324 6851.7174 90.9307 -81802.2466 809.4244 0.0000 0.0000 24470.1782 -37236.0854 310.9702 -61706.2636 -37062.9442 309.0243 -178.3971 -161.5182 351006.8068 -5.1791 -6.5854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42360000 PRESSURE: 42360500 140.368 59.6824 -328.18 59.6824 384.098 548.124 -328.18 548.124 -340.249 GPRESSURE: 42360500 188.545 -12.4645 -293.774 -87.7047 331.799 505.336 -291.227 592.244 -268.083 PRESSAVG: 42360500 -82.0056 36.318 8.61616 36.318 15.7405 37.133 8.61616 37.133 23.641 GPRESSAVG: 42360500 -80.6657 37.2758 9.77214 37.4038 15.7705 36.7152 8.43774 33.0247 22.7214 TIMING: 42360500 CPU: 34060.7, 0.0092341/step Wall: 34060.7, 0.0092341/step, 19.5955 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42360500 1988.4340 10498.5976 6887.5672 96.3144 -81658.5849 663.0726 0.0000 0.0000 24330.0085 -37194.5906 309.1889 -61524.5991 -37026.9033 309.2242 61.4057 84.0874 349985.3845 -14.2080 -14.0579 LDB: ============= START OF LOAD BALANCING ============== 34066.9 LDB: ============== END OF LOAD BALANCING =============== 34066.9 LDB: =============== DONE WITH MIGRATION ================ 34066.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34067.3 LDB: Largest compute 1140 load 0.040396 is 12.3% of average load 0.329454 LDB: Average compute 0.011239 is 3.4% of average load 0.329454 LDB: TIME 34067.3 LOAD: AVG 0.329454 MAX 0.358331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34067.3 LOAD: AVG 0.329454 MAX 0.358331 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34067.3 LOAD: AVG 0.329454 MAX 0.346351 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34067.3 LDB: =============== DONE WITH MIGRATION ================ 34067.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42361000 -416.869 72.3793 -180.025 72.3793 -448.415 -170.657 -180.025 -170.657 15.0216 GPRESSURE: 42361000 -508.523 -72.021 -76.7398 -18.8451 -284.766 -99.7798 -168.7 -102.579 -83.6206 PRESSAVG: 42361000 -9.28372 8.97249 -43.3792 8.97249 33.1151 31.3337 -43.3792 31.3337 -3.69003 GPRESSAVG: 42361000 -9.85576 8.69894 -44.6313 8.74829 34.2832 30.3213 -42.825 30.7276 -2.75972 TIMING: 42361000 CPU: 34065.4, 0.00934294/step Wall: 34065.4, 0.00934294/step, 19.8252 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42361000 1902.9012 10571.4560 6887.7783 92.5323 -81459.6863 554.3375 0.0000 0.0000 24160.9865 -37289.6945 307.0410 -61450.6810 -37119.0720 309.4855 -283.4209 -292.3030 350212.9525 6.7138 7.2226 PRESSURE: 42361500 437.885 -27.8424 -154.692 -27.8424 247.385 65.6865 -154.692 65.6865 266.995 GPRESSURE: 42361500 442.965 -53.2133 -62.0644 67.2185 225.16 -14.5115 -190.962 -3.35045 304.831 PRESSAVG: 42361500 -9.95216 59.302 -8.97107 59.302 77.3327 1.91624 -8.97107 1.91624 18.9 GPRESSAVG: 42361500 -7.89899 59.6026 -9.09136 57.1616 76.6076 2.55731 -7.82507 -0.497147 16.4282 TIMING: 42361500 CPU: 34070, 0.00927737/step Wall: 34070, 0.00927737/step, 19.6848 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42361500 1872.2520 10542.9415 6828.3594 89.0828 -81841.1767 1045.5752 0.0000 0.0000 24136.8463 -37326.1195 306.7342 -61462.9657 -37155.2168 309.1343 317.4215 324.3188 349958.5735 28.7602 28.3789 PRESSURE: 42362000 -139.672 322.258 -20.8106 322.258 -476.701 -297.172 -20.8106 -297.172 -173.912 GPRESSURE: 42362000 -174.278 250.403 -15.2041 217.39 -391.235 -244.695 25.6182 -301.836 -107.353 PRESSAVG: 42362000 -23.134 90.2068 -24.6778 90.2068 -16.1576 -17.1962 -24.6778 -17.1962 -21.6575 GPRESSAVG: 42362000 -23.1416 90.517 -26.164 88.6556 -15.3778 -17.1515 -23.1326 -16.533 -19.9765 TIMING: 42362000 CPU: 34074.7, 0.00931174/step Wall: 34074.7, 0.00931174/step, 19.7564 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42362000 1947.3947 10320.3714 6939.2948 95.1932 -81887.0066 752.4875 0.0000 0.0000 24550.4611 -37281.8039 311.9905 -61832.2651 -37089.1792 309.5033 -263.4286 -224.2886 348889.9418 -20.3164 -19.4986 PRESSURE: 42362500 -328.507 82.2052 -71.1282 82.2052 -377.751 228.856 -71.1282 228.856 -514.962 GPRESSURE: 42362500 -306.306 126.001 -88.7699 -189.997 -410.752 196.74 58.7037 76.6811 -387.51 PRESSAVG: 42362500 9.94607 46.9385 13.9424 46.9385 -25.3809 0.189824 13.9424 0.189824 -8.38513 GPRESSAVG: 42362500 9.8562 46.6433 15.5729 46.6085 -25.4031 1.06984 13.3441 -0.108312 -7.83009 TIMING: 42362500 CPU: 34079.4, 0.00929552/step Wall: 34079.4, 0.00929552/step, 19.7207 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42362500 1935.0688 10307.2433 6870.0552 95.1087 -81546.1867 516.9801 0.0000 0.0000 24357.1968 -37464.5337 309.5344 -61821.7305 -37285.2893 308.9827 -407.0732 -368.1892 349206.6551 -7.9400 -7.7923 LDB: ============= START OF LOAD BALANCING ============== 34081.8 LDB: ============== END OF LOAD BALANCING =============== 34081.8 LDB: =============== DONE WITH MIGRATION ================ 34081.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34082.2 LDB: Largest compute 454 load 0.042967 is 13.0% of average load 0.329677 LDB: Average compute 0.011262 is 3.4% of average load 0.329677 LDB: TIME 34082.2 LOAD: AVG 0.329677 MAX 0.36436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34082.2 LOAD: AVG 0.329677 MAX 0.36436 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34082.2 LOAD: AVG 0.329677 MAX 0.3468 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34082.2 LDB: =============== DONE WITH MIGRATION ================ 34082.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42363000 166.37 71.5026 192.931 71.5026 -560.752 -249.353 192.931 -249.353 -246.896 GPRESSURE: 42363000 -3.4019 122.473 251.221 -15.6867 -372.231 -11.8228 51.6573 -351.707 -203.666 PRESSAVG: 42363000 15.9505 31.3874 -29.0565 31.3874 -4.14634 35.0538 -29.0565 35.0538 17.1711 GPRESSAVG: 42363000 15.8505 29.6548 -28.2244 32.1347 -2.95862 34.3681 -30.0307 35.4221 18.1461 TIMING: 42363000 CPU: 34084, 0.00928451/step Wall: 34084, 0.00928451/step, 19.6961 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42363000 1889.1413 10682.4362 6878.5517 89.2762 -81745.0281 621.6780 0.0000 0.0000 24513.4346 -37070.5100 311.5199 -61583.9446 -36896.5021 310.3167 -213.7593 -193.0996 348784.5610 9.6584 10.3460 PRESSURE: 42363500 72.6068 256.408 -278.086 256.408 188.756 -272.093 -278.086 -272.093 -210.556 GPRESSURE: 42363500 189.45 181.434 -25.9746 482.577 50.3534 -194.776 -327.538 -367.951 -132.129 PRESSAVG: 42363500 -35.2178 29.268 -77.9259 29.268 16.7257 -17.9009 -77.9259 -17.9009 -4.90191 GPRESSAVG: 42363500 -33.7467 29.7513 -80.084 29.7385 17.9436 -17.5801 -78.4035 -17.904 -5.40791 TIMING: 42363500 CPU: 34088.7, 0.00931711/step Wall: 34088.7, 0.00931711/step, 19.7639 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42363500 1889.0997 10468.8079 6857.7763 86.9198 -81525.2194 658.1224 0.0000 0.0000 24580.8825 -36983.6108 312.3771 -61564.4933 -36804.8513 311.1613 16.9358 35.8912 349619.0551 -7.7980 -7.0703 PRESSURE: 42364000 138.11 150.099 245.402 150.099 -562.326 9.73429 245.402 9.73429 -7.38176 GPRESSURE: 42364000 0.0942922 344.447 114.27 179.174 -472.292 102.141 256.25 -138.139 103.914 PRESSAVG: 42364000 10.8441 79.9091 -16.0032 79.9091 -6.68573 -35.6821 -16.0032 -35.6821 -1.74607 GPRESSAVG: 42364000 10.0617 78.1172 -16.5725 79.3515 -8.17907 -34.9463 -15.7891 -36.5423 -1.85664 TIMING: 42364000 CPU: 34093.3, 0.00926402/step Wall: 34093.3, 0.00926402/step, 19.65 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42364000 1878.0044 10550.8249 6931.8000 89.6702 -81629.0673 703.2271 0.0000 0.0000 24333.2758 -37142.2650 309.2304 -61475.5408 -36958.4963 309.9004 -143.8660 -122.7613 349735.0920 0.8041 0.0087 LDB: ============= START OF LOAD BALANCING ============== 34096.7 LDB: ============== END OF LOAD BALANCING =============== 34096.7 LDB: =============== DONE WITH MIGRATION ================ 34096.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34097 LDB: Largest compute 3083 load 0.042977 is 13.1% of average load 0.329299 LDB: Average compute 0.011238 is 3.4% of average load 0.329299 LDB: TIME 34097 LOAD: AVG 0.329299 MAX 0.35372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34097.1 LOAD: AVG 0.329299 MAX 0.35372 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34097.1 LOAD: AVG 0.329299 MAX 0.346137 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34097.1 LDB: =============== DONE WITH MIGRATION ================ 34097.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42364500 -451.963 -15.3549 12.4244 -15.3549 -366.689 -29.1926 12.4244 -29.1926 -580.212 GPRESSURE: 42364500 -529.606 75.5431 -128.411 32.7646 -357.451 23.2773 107.659 -77.6625 -435.613 PRESSAVG: 42364500 4.24102 47.3885 60.632 47.3885 2.93897 -30.6017 60.632 -30.6017 -18.7092 GPRESSAVG: 42364500 5.83551 49.6786 60.5362 45.482 4.89964 -33.7301 59.6262 -28.8283 -20.737 TIMING: 42364500 CPU: 34097.9, 0.00928498/step Wall: 34097.9, 0.00928498/step, 19.6932 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42364500 1959.5818 10323.2866 6887.1446 83.3958 -81537.0964 651.0620 0.0000 0.0000 24474.5439 -37158.0817 311.0257 -61632.6256 -36979.2950 310.0330 -466.2879 -440.8901 350648.7161 -3.8431 -3.3339 WRITING COORDINATES TO DCD FILE AT STEP 42365000 WRITING COORDINATES TO RESTART FILE AT STEP 42365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42365000 -49.7489 -22.8475 25.7511 -22.8475 82.6702 210.88 25.7511 210.88 -446.044 GPRESSURE: 42365000 -4.2534 55.3327 139.857 107.039 69.5768 291.258 -19.1994 119.979 -392.511 PRESSAVG: 42365000 -10.9415 23.5345 -3.70194 23.5345 3.0281 -32.2212 -3.70194 -32.2212 24.9454 GPRESSAVG: 42365000 -9.2296 22.4612 -2.79921 25.5957 0.296996 -30.5828 -5.00789 -33.908 24.9097 TIMING: 42365000 CPU: 34102.6, 0.00931185/step Wall: 34102.6, 0.00931185/step, 19.7489 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42365000 1973.3872 10387.2922 6813.9725 97.5015 -81471.1456 560.3008 0.0000 0.0000 24570.5947 -37068.0967 312.2463 -61638.6914 -36887.9763 310.3873 -137.7075 -109.0625 349839.0792 5.6773 5.3257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42365000 PRESSURE: 42365500 -345.158 25.1303 -56.2832 25.1303 370.463 91.6058 -56.2832 91.6058 428.865 GPRESSURE: 42365500 -215.084 191.43 -18.1773 -194.036 339.597 26.6182 -49.61 -49.6933 368.442 PRESSAVG: 42365500 26.4399 -2.15013 14.079 -2.15013 22.4255 -59.518 14.079 -59.518 -13.2713 GPRESSAVG: 42365500 26.0211 -1.40645 12.1873 -1.62097 23.0858 -58.8469 12.3044 -58.2357 -15.3884 TIMING: 42365500 CPU: 34107.2, 0.00927845/step Wall: 34107.2, 0.00927845/step, 19.6767 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42365500 1876.8589 10409.6044 6874.9841 92.6085 -81653.8658 705.4257 0.0000 0.0000 24428.8634 -37265.5207 310.4452 -61694.3842 -37093.7602 310.3733 151.3901 164.3184 350082.6780 11.8647 11.2395 LDB: ============= START OF LOAD BALANCING ============== 34111.5 LDB: ============== END OF LOAD BALANCING =============== 34111.5 LDB: =============== DONE WITH MIGRATION ================ 34111.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34111.9 LDB: Largest compute 454 load 0.046039 is 14.0% of average load 0.329170 LDB: Average compute 0.011247 is 3.4% of average load 0.329170 LDB: TIME 34111.9 LOAD: AVG 0.32917 MAX 0.353961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34111.9 LOAD: AVG 0.32917 MAX 0.353961 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34111.9 LOAD: AVG 0.32917 MAX 0.346394 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34111.9 LDB: =============== DONE WITH MIGRATION ================ 34111.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42366000 -148.108 -443.725 -150.426 -443.725 -523.872 -134.346 -150.426 -134.346 -593.157 GPRESSURE: 42366000 -145.769 -549.979 -410.521 -364.8 -413.395 -80.2554 -143.91 -341.15 -602.518 PRESSAVG: 42366000 -38.5889 21.9673 36.9084 21.9673 10.3332 -8.89916 36.9084 -8.89916 -13.8098 GPRESSAVG: 42366000 -36.4893 21.4684 36.6136 23.0973 9.97842 -9.52249 37.0603 -8.4128 -14.6536 TIMING: 42366000 CPU: 34111.9, 0.0092833/step Wall: 34111.9, 0.0092833/step, 19.6858 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42366000 1855.2648 10442.7639 6845.2456 100.4486 -81407.3419 392.6509 0.0000 0.0000 24249.3851 -37521.5829 308.1643 -61770.9681 -37340.0166 308.6321 -421.7125 -387.2273 349863.6259 -14.0218 -13.7215 PRESSURE: 42366500 71.8832 -347.106 375.895 -347.106 97.5559 -195.595 375.895 -195.595 8.29517 GPRESSURE: 42366500 156.364 -359.804 430.63 -156.096 82.8843 -205.539 437.158 -133.547 -22.2354 PRESSAVG: 42366500 21.0822 27.0574 -11.6241 27.0574 -22.569 6.08553 -11.6241 6.08553 9.40697 GPRESSAVG: 42366500 19.4349 24.5983 -10.972 28.6489 -23.9407 6.68721 -11.4105 4.74827 10.2211 TIMING: 42366500 CPU: 34116.5, 0.00926726/step Wall: 34116.5, 0.00926726/step, 19.6504 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42366500 1967.1315 10421.2518 6854.1265 91.6298 -81751.2746 727.0363 0.0000 0.0000 24328.4086 -37361.6902 309.1686 -61690.0987 -37184.1625 308.7275 59.2448 72.3377 349397.1753 2.6401 1.9051 PRESSURE: 42367000 -54.3705 411.212 194.963 411.212 -265.756 -295.792 194.963 -295.792 -284.093 GPRESSURE: 42367000 -154.774 228.289 113.073 468.057 -198.195 -344.255 231.484 -79.0251 -264.914 PRESSAVG: 42367000 19.0568 -20.0449 -49.4231 -20.0449 4.59778 39.0187 -49.4231 39.0187 -11.5186 GPRESSAVG: 42367000 19.5628 -19.384 -50.7742 -21.5912 6.59301 37.9842 -50.7896 38.5014 -10.7022 TIMING: 42367000 CPU: 34121.1, 0.00926984/step Wall: 34121.1, 0.00926984/step, 19.6546 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42367000 1931.1532 10415.6614 6908.0415 88.4588 -81339.2446 638.9291 0.0000 0.0000 24141.3865 -37215.6141 306.7919 -61357.0006 -37040.9117 309.5512 -201.4063 -205.9612 349330.2247 4.0453 5.1512 LDB: ============= START OF LOAD BALANCING ============== 34126.4 LDB: ============== END OF LOAD BALANCING =============== 34126.4 LDB: =============== DONE WITH MIGRATION ================ 34126.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34126.8 LDB: Largest compute 1140 load 0.044066 is 13.4% of average load 0.329695 LDB: Average compute 0.011249 is 3.4% of average load 0.329695 LDB: TIME 34126.8 LOAD: AVG 0.329695 MAX 0.354573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34126.8 LOAD: AVG 0.329695 MAX 0.354573 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34126.8 LOAD: AVG 0.329695 MAX 0.347629 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34126.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34126.8 PRESSURE: 42367500 472.198 21.0042 42.7333 21.0042 163.108 -267.516 42.7333 -267.516 809.026 GPRESSURE: 42367500 541.186 178.886 -37.0362 -167.308 186.617 -399.368 138.061 -49.1164 824.701 PRESSAVG: 42367500 -31.7728 49.8321 27.2352 49.8321 6.54142 -33.6163 27.2352 -33.6163 13.7272 GPRESSAVG: 42367500 -30.9727 51.4289 28.0535 50.0722 6.68307 -32.7962 28.2609 -33.5988 14.5567 TIMING: 42367500 CPU: 34125.8, 0.00933062/step Wall: 34125.8, 0.00933062/step, 19.7822 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42367500 1887.2508 10378.3701 6826.2798 101.3616 -81598.3539 776.2062 0.0000 0.0000 24353.5744 -37275.3110 309.4884 -61628.8854 -37103.7294 309.0781 481.4441 517.5014 347590.3552 -3.8347 -3.2443 PRESSURE: 42368000 -107.504 -245.988 -126.456 -245.988 -161.505 197.245 -126.456 197.245 -196.723 GPRESSURE: 42368000 -141.906 -163.458 -220.543 -119.963 -152.306 123.772 -103.695 79.601 -173.445 PRESSAVG: 42368000 -30.5913 35.5076 59.721 35.5076 1.59904 -15.7893 59.721 -15.7893 -14.5893 GPRESSAVG: 42368000 -30.682 36.0403 61.2576 34.6974 1.52277 -16.4866 60.0085 -15.3151 -14.7465 TIMING: 42368000 CPU: 34130.5, 0.00931485/step Wall: 34130.5, 0.00931485/step, 19.7475 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42368000 1906.6754 10365.9177 6895.8000 89.4604 -81603.2047 738.2702 0.0000 0.0000 24475.6580 -37131.4230 311.0398 -61607.0810 -36948.0446 309.3737 -155.2442 -155.8856 349578.9406 -14.5272 -14.6353 PRESSURE: 42368500 -11.2515 -90.043 52.0566 -90.043 -9.5731 -302.33 52.0566 -302.33 348.531 GPRESSURE: 42368500 58.1627 -86.1513 -94.8287 36.0524 -0.186357 -148.401 12.1446 -323.55 318.6 PRESSAVG: 42368500 36.6464 38.0727 9.94177 38.0727 2.07919 25.1483 9.94177 25.1483 -5.87235 GPRESSAVG: 42368500 36.5024 36.7687 10.1462 39.5617 1.44796 26.2368 9.27662 25.0359 -4.14556 TIMING: 42368500 CPU: 34135.1, 0.00925646/step Wall: 34135.1, 0.00925646/step, 19.6224 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42368500 1865.7785 10391.7990 6891.9380 91.7770 -81486.8185 690.7980 0.0000 0.0000 24437.4283 -37117.2996 310.5540 -61554.7279 -36935.8052 310.0865 109.2355 125.5254 350269.7267 10.9511 11.2683 LDB: ============= START OF LOAD BALANCING ============== 34141.2 LDB: ============== END OF LOAD BALANCING =============== 34141.2 LDB: =============== DONE WITH MIGRATION ================ 34141.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34141.6 LDB: Largest compute 3083 load 0.043563 is 13.2% of average load 0.330580 LDB: Average compute 0.011274 is 3.4% of average load 0.330580 LDB: TIME 34141.6 LOAD: AVG 0.33058 MAX 0.358025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34141.6 LOAD: AVG 0.33058 MAX 0.358025 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34141.6 LOAD: AVG 0.33058 MAX 0.347281 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34141.6 LDB: =============== DONE WITH MIGRATION ================ 34141.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42369000 -227.592 76.5767 -285.973 76.5767 104.181 62.6299 -285.973 62.6299 -142.149 GPRESSURE: 42369000 -90.3342 63.1034 -305.253 203.089 -32.6015 -46.8643 -236.856 -135.363 -172.669 PRESSAVG: 42369000 82.7939 18.4736 17.3703 18.4736 -62.1168 67.9644 17.3703 67.9644 33.1326 GPRESSAVG: 42369000 83.8812 17.934 18.2493 17.7384 -60.3102 67.706 16.2318 68.2423 34.7722 TIMING: 42369000 CPU: 34139.7, 0.00926301/step Wall: 34139.7, 0.00926301/step, 19.635 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42369000 1922.4445 10504.6450 6905.3371 93.3404 -81628.1680 540.2575 0.0000 0.0000 24283.1341 -37379.0094 308.5932 -61662.1435 -37202.6678 309.8620 -88.5202 -98.5350 348377.9748 17.9366 19.4477 PRESSURE: 42369500 -113.285 232.404 554.182 232.404 -75.8343 550.416 554.182 550.416 46.6798 GPRESSURE: 42369500 -145.714 152.616 339.465 261.777 -86.8334 478.998 427.194 364.233 145.967 PRESSAVG: 42369500 102.91 1.76165 57.3876 1.76165 -37.3831 33.401 57.3876 33.401 -8.11805 GPRESSAVG: 42369500 103.291 4.11938 55.6385 0.228013 -37.5988 32.5261 55.7768 36.412 -7.7113 TIMING: 42369500 CPU: 34144.3, 0.00925156/step Wall: 34144.3, 0.00925156/step, 19.6094 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42369500 1880.5824 10367.1705 6881.9021 91.2279 -81307.0495 528.3657 0.0000 0.0000 24347.3299 -37210.4709 309.4090 -61557.8008 -37030.3852 309.9138 -47.4798 -28.8599 350942.4992 19.1361 19.3271 WRITING COORDINATES TO DCD FILE AT STEP 42370000 WRITING COORDINATES TO RESTART FILE AT STEP 42370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42370000 -31.1845 121.864 269.762 121.864 -259.636 -170.118 269.762 -170.118 108.791 GPRESSURE: 42370000 -15.6956 216.025 66.5759 -111.276 -125.244 -55.3639 158.224 -264.822 84.5226 PRESSAVG: 42370000 42.4961 0.264805 35.8361 0.264805 -79.8546 55.2535 35.8361 55.2535 -22.6206 GPRESSAVG: 42370000 43.6657 -2.24196 36.0109 -0.55629 -79.9302 56.0049 35.8286 53.802 -22.6722 TIMING: 42370000 CPU: 34149, 0.00925893/step Wall: 34149, 0.00925893/step, 19.6238 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42370000 1928.4532 10427.4156 6894.6760 96.7823 -81627.3342 654.1939 0.0000 0.0000 24254.5506 -37371.2627 308.2300 -61625.8133 -37186.8086 309.2789 -60.6764 -18.8057 351465.1872 -19.9930 -19.6456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42370000 PRESSURE: 42370500 434.159 -195.517 356.858 -195.517 719.367 42.8895 356.858 42.8895 72.1235 GPRESSURE: 42370500 451.544 -224.789 384.13 -355.564 684.985 5.12228 354.166 111.934 127.238 PRESSAVG: 42370500 14.6427 -8.00144 61.6587 -8.00144 -50.0123 -20.7126 61.6587 -20.7126 9.4605 GPRESSAVG: 42370500 14.0451 -6.04895 59.9114 -7.61213 -47.7139 -20.3743 60.4189 -20.4869 8.5475 TIMING: 42370500 CPU: 34153.6, 0.00925699/step Wall: 34153.6, 0.00925699/step, 19.6184 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42370500 1939.3422 10545.1503 6916.0676 91.9786 -81785.1877 775.5424 0.0000 0.0000 24374.2213 -37142.8852 309.7508 -61517.1065 -36976.5798 309.1884 408.5500 421.2555 348309.2519 -8.6364 -8.3738 LDB: ============= START OF LOAD BALANCING ============== 34156.1 LDB: ============== END OF LOAD BALANCING =============== 34156.1 LDB: =============== DONE WITH MIGRATION ================ 34156.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34156.4 LDB: Largest compute 3083 load 0.045447 is 13.7% of average load 0.330664 LDB: Average compute 0.011309 is 3.4% of average load 0.330664 LDB: TIME 34156.4 LOAD: AVG 0.330664 MAX 0.353565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34156.4 LOAD: AVG 0.330664 MAX 0.353565 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34156.4 LOAD: AVG 0.330664 MAX 0.347835 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34156.4 LDB: =============== DONE WITH MIGRATION ================ 34156.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42371000 -305.573 176.311 -387.197 176.311 -228.934 -16.889 -387.197 -16.889 463.611 GPRESSURE: 42371000 -226.896 -44.6947 -311.635 212.955 -264.845 -16.682 -73.9831 15.4262 484.197 PRESSAVG: 42371000 -41.6882 -17.8855 93.0416 -17.8855 0.163063 39.2946 93.0416 39.2946 16.605 GPRESSAVG: 42371000 -40.3701 -19.8717 93.5667 -17.8368 0.236479 40.7065 92.677 40.4983 15.7102 TIMING: 42371000 CPU: 34158.2, 0.00925626/step Wall: 34158.2, 0.00925626/step, 19.6156 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42371000 1881.3591 10520.1468 6880.0156 92.8448 -81544.7430 680.8330 0.0000 0.0000 24442.8093 -37046.7343 310.6224 -61489.5436 -36868.4435 310.8409 -23.6322 -2.5147 350272.0267 -8.3067 -8.1411 PRESSURE: 42371500 634.188 -464.894 -389.534 -464.894 -172.331 -56.3284 -389.534 -56.3284 146.703 GPRESSURE: 42371500 573.777 -374.458 -261.333 -370.852 -29.6099 -141.168 -326.825 55.8614 94.2726 PRESSAVG: 42371500 45.4911 -19.5179 32.0775 -19.5179 -52.5129 -23.7456 32.0775 -23.7456 16.8626 GPRESSAVG: 42371500 43.396 -18.9454 30.0764 -17.4837 -52.4897 -23.0693 31.4137 -23.1673 17.8339 TIMING: 42371500 CPU: 34162.8, 0.00921708/step Wall: 34162.8, 0.00921708/step, 19.5313 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42371500 1886.6227 10337.0796 6881.7023 85.2020 -81404.1979 633.4833 0.0000 0.0000 24253.9072 -37326.2008 308.2218 -61580.1080 -37146.1586 309.1572 202.8534 212.8131 348952.9841 3.2803 2.9134 PRESSURE: 42372000 -143.14 388.123 113.012 388.123 292.119 79.4363 113.012 79.4363 116.659 GPRESSURE: 42372000 -172.004 291.659 174.63 327.719 312.099 155.743 -83.5171 195.04 123.774 PRESSAVG: 42372000 15.3046 5.18247 -27.2299 5.18247 -26.4911 -10.1866 -27.2299 -10.1866 3.59763 GPRESSAVG: 42372000 15.2464 4.68748 -28.103 4.22383 -26.3958 -9.67413 -27.0159 -8.08402 3.23189 TIMING: 42372000 CPU: 34167.5, 0.00923622/step Wall: 34167.5, 0.00923622/step, 19.5705 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42372000 1914.2359 10562.0431 6912.6700 87.6579 -81808.1659 710.4215 0.0000 0.0000 24383.5142 -37237.6234 309.8689 -61621.1375 -37061.8220 309.5356 88.5461 87.9563 349197.6898 -2.5296 -2.6392 LDB: ============= START OF LOAD BALANCING ============== 34170.8 LDB: ============== END OF LOAD BALANCING =============== 34170.8 LDB: =============== DONE WITH MIGRATION ================ 34170.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34171.2 LDB: Largest compute 3083 load 0.046974 is 14.2% of average load 0.330487 LDB: Average compute 0.011290 is 3.4% of average load 0.330487 LDB: TIME 34171.2 LOAD: AVG 0.330487 MAX 0.361098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34171.2 LOAD: AVG 0.330487 MAX 0.361098 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34171.2 LOAD: AVG 0.330487 MAX 0.348025 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34171.2 LDB: =============== DONE WITH MIGRATION ================ 34171.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42372500 170.714 -39.5001 -171.764 -39.5001 -281.409 36.1609 -171.764 36.1609 -191.576 GPRESSURE: 42372500 205.224 -82.4695 -73.049 31.8487 -379.083 -109.374 -239.792 211.619 -129.797 PRESSAVG: 42372500 33.3365 12.8137 63.9854 12.8137 -15.8549 -6.79456 63.9854 -6.79456 25.7041 GPRESSAVG: 42372500 34.0816 13.4001 64.3418 13.5721 -15.6166 -6.48881 63.5803 -9.28012 25.9247 TIMING: 42372500 CPU: 34172.1, 0.00926686/step Wall: 34172.1, 0.00926686/step, 19.6342 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42372500 1932.3221 10490.3111 6853.2064 94.6740 -81505.3962 574.9065 0.0000 0.0000 24417.0555 -37142.9207 310.2951 -61559.9761 -36976.2756 309.8376 -100.7566 -101.2186 349673.5261 14.3952 14.7965 PRESSURE: 42373000 468.246 -444.656 -154.171 -444.656 -178.847 -35.5206 -154.171 -35.5206 -17.5025 GPRESSURE: 42373000 394.43 -121.833 -165.612 -394.297 -25.9763 101.433 -123.859 -96.1381 12.9993 PRESSAVG: 42373000 48.8013 28.4984 18.8276 28.4984 -24.9032 43.839 18.8276 43.839 19.8842 GPRESSAVG: 42373000 48.4293 27.9787 18.6556 26.6131 -25.654 44.561 19.8317 42.7125 19.4364 TIMING: 42373000 CPU: 34176.7, 0.00924107/step Wall: 34176.7, 0.00924108/step, 19.5782 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42373000 1840.3674 10543.3570 6855.8649 95.2524 -81529.1869 617.3556 0.0000 0.0000 24515.6692 -37061.3204 311.5483 -61576.9896 -36888.8719 310.2472 90.6319 127.1510 350803.3529 14.5941 14.0706 PRESSURE: 42373500 -71.3533 64.6851 352.13 64.6851 -596.055 30.9952 352.13 30.9952 -458.229 GPRESSURE: 42373500 -249.191 33.9516 349.222 127.244 -428.274 166.921 214.222 -48.6205 -368.806 PRESSAVG: 42373500 72.6617 33.61 69.2824 33.61 -42.4732 56.7735 69.2824 56.7735 -20.8427 GPRESSAVG: 42373500 70.609 31.629 69.0026 33.5138 -42.7905 58.7253 68.5778 56.9054 -20.2796 TIMING: 42373500 CPU: 34181.3, 0.0092778/step Wall: 34181.3, 0.0092778/step, 19.6548 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42373500 1894.7637 10450.2760 6847.5496 92.4980 -80898.6850 210.2375 0.0000 0.0000 24251.7663 -37151.5939 308.1946 -61403.3602 -36969.8221 310.2090 -375.2126 -348.7572 350744.8601 3.1153 2.5130 LDB: ============= START OF LOAD BALANCING ============== 34185.6 LDB: ============== END OF LOAD BALANCING =============== 34185.6 LDB: =============== DONE WITH MIGRATION ================ 34185.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34186 LDB: Largest compute 1536 load 0.041519 is 12.6% of average load 0.328746 LDB: Average compute 0.011205 is 3.4% of average load 0.328746 LDB: TIME 34186 LOAD: AVG 0.328746 MAX 0.353814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34186 LOAD: AVG 0.328746 MAX 0.353814 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34186 LOAD: AVG 0.328746 MAX 0.346242 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34186 LDB: =============== DONE WITH MIGRATION ================ 34186 Info: useSync: 1 useProxySync: 0 PRESSURE: 42374000 -273.627 336.166 -216.048 336.166 -706.596 -56.1541 -216.048 -56.1541 -15.0356 GPRESSURE: 42374000 -223.227 410.599 -135.121 454.453 -491.204 68.6461 -173.742 -66.1213 -187.907 PRESSAVG: 42374000 82.7944 -27.9577 -0.971359 -27.9577 -28.6124 -40.5417 -0.971359 -40.5417 16.4225 GPRESSAVG: 42374000 82.7179 -30.0055 -0.314274 -26.8524 -28.3619 -41.1603 -0.448958 -39.8497 15.2128 TIMING: 42374000 CPU: 34186, 0.00925793/step Wall: 34186, 0.00925793/step, 19.6114 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42374000 1940.7862 10482.3774 6873.5294 75.2537 -81385.6286 448.3634 0.0000 0.0000 24413.8948 -37151.4237 310.2550 -61565.3185 -36973.9701 310.2785 -331.7529 -300.7793 349796.7235 23.5349 23.1896 PRESSURE: 42374500 -122.028 -68.6135 -144.534 -68.6135 -386.311 -198.974 -144.534 -198.974 -344.638 GPRESSURE: 42374500 -89.4871 -194.719 -2.54176 69.1728 -346.366 -129.865 -37.6155 -376.718 -359.954 PRESSAVG: 42374500 21.9442 10.2783 -1.74704 10.2783 -40.9577 45.3741 -1.74704 45.3741 9.83247 GPRESSAVG: 42374500 21.1901 12.6255 -2.38772 9.55943 -40.363 45.3764 -3.03438 44.6783 9.55393 TIMING: 42374500 CPU: 34190.6, 0.00921845/step Wall: 34190.6, 0.00921845/step, 19.5265 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42374500 1926.6690 10363.7413 6867.2097 87.6076 -81475.2134 572.7320 0.0000 0.0000 24201.5213 -37455.7325 307.5561 -61657.2538 -37286.9630 309.5958 -284.3252 -265.2688 350072.1831 -3.0603 -3.2063 WRITING COORDINATES TO DCD FILE AT STEP 42375000 WRITING COORDINATES TO RESTART FILE AT STEP 42375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42375000 66.6098 -11.6755 134.801 -11.6755 -116.579 377.028 134.801 377.028 477.367 GPRESSURE: 42375000 43.8288 -101.178 199.135 -94.8672 33.9743 331.913 23.6269 106.505 424.095 PRESSAVG: 42375000 -7.00266 7.83631 -9.81494 7.83631 2.42451 -13.1288 -9.81494 -13.1288 4.4421 GPRESSAVG: 42375000 -6.512 8.77523 -10.3143 5.82337 3.26184 -13.5327 -10.9733 -11.7115 4.19011 TIMING: 42375000 CPU: 34195.2, 0.00925864/step Wall: 34195.2, 0.00925864/step, 19.6103 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42375000 1970.1845 10439.1634 6848.6697 91.0101 -81446.4480 602.3729 0.0000 0.0000 24509.5105 -36985.5368 311.4700 -61495.0473 -36813.4339 309.3239 142.4659 167.2992 349670.7486 -0.0454 0.3133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42375000 LDB: ============= START OF LOAD BALANCING ============== 34200.5 LDB: ============== END OF LOAD BALANCING =============== 34200.5 LDB: =============== DONE WITH MIGRATION ================ 34200.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34200.8 LDB: Largest compute 3084 load 0.042938 is 13.1% of average load 0.328654 LDB: Average compute 0.011224 is 3.4% of average load 0.328654 LDB: TIME 34200.8 LOAD: AVG 0.328654 MAX 0.358372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34200.8 LOAD: AVG 0.328654 MAX 0.358372 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34200.8 LOAD: AVG 0.328654 MAX 0.346071 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34200.8 LDB: =============== DONE WITH MIGRATION ================ 34200.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42375500 -365.905 439.978 64.2293 439.978 -97.9363 183.917 64.2293 183.917 -472.601 GPRESSURE: 42375500 -406.876 450.835 73.7026 356.188 -134.443 172.019 11.0774 102.881 -323.526 PRESSAVG: 42375500 -35.7304 75.25 -7.7127 75.25 14.0912 5.6096 -7.7127 5.6096 -2.05844 GPRESSAVG: 42375500 -36.8719 76.5821 -7.68899 73.5547 13.1914 5.23471 -8.54438 7.18301 -2.83789 TIMING: 42375500 CPU: 34199.9, 0.00929495/step Wall: 34199.9, 0.00929495/step, 19.6859 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42375500 1930.9496 10605.4974 6853.9350 93.8879 -81385.3768 475.2695 0.0000 0.0000 24334.1877 -37091.6498 309.2420 -61425.8375 -36919.6479 310.9913 -312.1476 -288.2820 351358.5289 -7.8992 -8.8394 PRESSURE: 42376000 -50.0501 84.1172 308.225 84.1172 780.383 -217.468 308.225 -217.468 526.247 GPRESSURE: 42376000 87.6275 142.709 116.503 87.0922 567.441 -174.35 298.539 -63.9541 679.168 PRESSAVG: 42376000 -21.333 56.1469 -29.8786 56.1469 12.7058 -45.8666 -29.8786 -45.8666 -12.0465 GPRESSAVG: 42376000 -22.5023 55.7912 -30.3136 56.7709 13.1918 -46.1486 -31.1935 -44.8663 -13.3774 TIMING: 42376000 CPU: 34204.5, 0.00925413/step Wall: 34204.5, 0.00925413/step, 19.5982 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42376000 1865.4638 10349.0761 6929.8724 87.4009 -81934.3384 886.7596 0.0000 0.0000 24496.6110 -37319.1546 311.3061 -61815.7657 -37139.5386 309.3308 418.8600 444.7458 349119.3643 -6.8912 -7.5626 PRESSURE: 42376500 433.94 223.344 -210.891 223.344 101.216 136.305 -210.891 136.305 -485.246 GPRESSURE: 42376500 446.014 12.8983 -115.868 107.718 156.357 113.886 -63.8406 51.5688 -454.284 PRESSAVG: 42376500 80.1925 45.219 -7.43429 45.219 -37.4786 -11.7254 -7.43429 -11.7254 14.6248 GPRESSAVG: 42376500 80.3968 45.195 -8.18554 45.9639 -35.3694 -11.6949 -7.13117 -11.5977 14.1975 TIMING: 42376500 CPU: 34209.1, 0.0092357/step Wall: 34209.1, 0.0092357/step, 19.5579 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42376500 1896.6197 10499.5212 6903.3884 78.2935 -81462.5993 436.8658 0.0000 0.0000 24124.8299 -37523.0808 306.5815 -61647.9107 -37354.1774 308.1954 16.6365 49.3622 348630.8029 19.1129 19.7416 LDB: ============= START OF LOAD BALANCING ============== 34215.3 LDB: ============== END OF LOAD BALANCING =============== 34215.3 LDB: =============== DONE WITH MIGRATION ================ 34215.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34215.7 LDB: Largest compute 3083 load 0.044896 is 13.6% of average load 0.330272 LDB: Average compute 0.011285 is 3.4% of average load 0.330272 LDB: TIME 34215.7 LOAD: AVG 0.330272 MAX 0.352342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34215.7 LOAD: AVG 0.330272 MAX 0.352342 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34215.7 LOAD: AVG 0.330272 MAX 0.348046 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34215.7 LDB: =============== DONE WITH MIGRATION ================ 34215.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42377000 -1147.95 37.4046 -214.406 37.4046 -533.107 141.061 -214.406 141.061 -179.65 GPRESSURE: 42377000 -1065.98 105.178 -239.419 136.369 -568.67 228.099 -103.131 242.111 -219.958 PRESSAVG: 42377000 -5.72786 34.3953 -5.01996 34.3953 28.7262 28.5996 -5.01996 28.5996 -4.14201 GPRESSAVG: 42377000 -7.17613 34.0189 -4.01792 34.605 26.8147 29.1421 -3.6373 30.7964 -3.65746 TIMING: 42377000 CPU: 34213.8, 0.00931486/step Wall: 34213.8, 0.00931486/step, 19.7242 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42377000 1954.1258 10378.6528 6910.3424 91.7980 -81473.7283 422.0106 0.0000 0.0000 24315.2784 -37401.5203 309.0017 -61716.7987 -37217.2295 309.2005 -620.2340 -618.2017 350102.7124 6.2854 5.3270 PRESSURE: 42377500 -813.111 -5.97211 75.6 -5.97211 -456.396 39.4504 75.6 39.4504 -449.251 GPRESSURE: 42377500 -586.802 -32.4373 139.53 86.4764 -593.203 -34.0155 141.801 99.8357 -476.386 PRESSAVG: 42377500 -25.1027 35.5982 -13.6911 35.5982 -22.4687 6.28737 -13.6911 6.28737 8.60414 GPRESSAVG: 42377500 -23.7804 34.4536 -10.5719 36.1153 -22.4688 7.59644 -14.3709 5.40113 8.38837 TIMING: 42377500 CPU: 34218.4, 0.00927802/step Wall: 34218.4, 0.00927802/step, 19.6449 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42377500 1939.4140 10415.0802 6950.8056 87.8838 -81201.3981 341.7282 0.0000 0.0000 24236.3198 -37230.1666 307.9983 -61466.4863 -37057.0630 309.4672 -572.9195 -552.1305 349902.5947 -12.9891 -12.6203 PRESSURE: 42378000 206.88 180.552 309.329 180.552 -212.409 -339.812 309.329 -339.812 -80.0742 GPRESSURE: 42378000 198.908 -73.4957 314.469 238.616 -131.923 -232.198 302.989 -272.399 -16.7383 PRESSAVG: 42378000 31.8751 43.6772 -1.3059 43.6772 -1.70141 21.0934 -1.3059 21.0934 -3.26331 GPRESSAVG: 42378000 33.584 42.2482 -2.31721 42.6997 -1.33628 21 1.14072 20.8105 -3.96646 TIMING: 42378000 CPU: 34223, 0.00927392/step Wall: 34223, 0.00927392/step, 19.635 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42378000 1898.5558 10502.8653 6953.3379 86.4433 -81551.0628 559.4590 0.0000 0.0000 24370.8809 -37179.5206 309.7083 -61550.4015 -37003.2863 309.7781 -28.5342 16.7491 350303.1501 8.9701 9.4271 PRESSURE: 42378500 -517.654 332.887 -237.446 332.887 267.28 299.497 -237.446 299.497 -468.968 GPRESSURE: 42378500 -391.523 122.314 -351.985 233.22 64.1589 188.255 -260.61 469.411 -364.951 PRESSAVG: 42378500 45.9574 47.6758 -8.63904 47.6758 -36.8197 9.17493 -8.63904 9.17493 1.75447 GPRESSAVG: 42378500 45.665 46.7062 -7.90793 48.8023 -36.0326 8.79323 -7.17308 10.7963 2.96605 TIMING: 42378500 CPU: 34227.7, 0.0092656/step Wall: 34227.7, 0.0092656/step, 19.6161 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42378500 1902.8854 10552.2557 6897.6940 96.4858 -81549.7546 700.7642 0.0000 0.0000 24204.6208 -37195.0488 307.5955 -61399.6696 -37014.6051 310.0009 -239.7808 -230.7718 351741.7828 3.6307 4.1995 LDB: ============= START OF LOAD BALANCING ============== 34230.1 LDB: ============== END OF LOAD BALANCING =============== 34230.1 LDB: =============== DONE WITH MIGRATION ================ 34230.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34230.5 LDB: Largest compute 454 load 0.043128 is 13.1% of average load 0.328333 LDB: Average compute 0.011191 is 3.4% of average load 0.328333 LDB: TIME 34230.5 LOAD: AVG 0.328333 MAX 0.348713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34230.5 LOAD: AVG 0.328333 MAX 0.348713 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34230.5 LOAD: AVG 0.328333 MAX 0.345603 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34230.5 LDB: =============== DONE WITH MIGRATION ================ 34230.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42379000 -423.629 -19.6532 -125.939 -19.6532 -217.854 225.838 -125.939 225.838 -277.446 GPRESSURE: 42379000 -482.532 -83.5505 -152.648 -18.1302 -101.092 309.378 -256.435 8.19967 -227.057 PRESSAVG: 42379000 59.222 40.904 34.8839 40.904 -37.634 -2.68739 34.8839 -2.68739 -5.43981 GPRESSAVG: 42379000 59.0391 43.832 34.8378 40.4248 -36.3076 -1.98171 34.4528 -4.16235 -6.16079 TIMING: 42379000 CPU: 34232.3, 0.00927922/step Wall: 34232.3, 0.00927922/step, 19.6436 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42379000 1894.9806 10504.7717 6830.2179 92.4718 -81310.3326 507.3976 0.0000 0.0000 24319.2959 -37161.1971 309.0528 -61480.4930 -36980.9807 309.7052 -306.3098 -270.2271 352836.1696 5.3827 5.5236 PRESSURE: 42379500 114.445 -9.4891 114.04 -9.4891 -381.918 -125.941 114.04 -125.941 -30.6224 GPRESSURE: 42379500 164.16 -199.182 15.3923 32.2818 -353.488 -152.681 74.4661 -149.825 -110.188 PRESSAVG: 42379500 10.4576 -7.0924 1.51593 -7.0924 6.5581 39.692 1.51593 39.692 -27.7588 GPRESSAVG: 42379500 10.2246 -8.63163 2.13002 -5.87137 7.77428 39.1151 4.43697 38.2057 -26.9002 TIMING: 42379500 CPU: 34236.9, 0.00927112/step Wall: 34236.9, 0.00927112/step, 19.6252 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42379500 1865.8675 10461.5553 6877.3357 87.6761 -81542.7399 744.2275 0.0000 0.0000 24376.7617 -37129.3161 309.7831 -61506.0778 -36953.6346 309.3503 -99.3652 -99.8385 351870.8303 -3.5810 -2.9671 WRITING COORDINATES TO DCD FILE AT STEP 42380000 WRITING COORDINATES TO RESTART FILE AT STEP 42380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42380000 37.2797 -380.504 -194.666 -380.504 115.825 177.958 -194.666 177.958 203.778 GPRESSURE: 42380000 235.264 -237.719 -296.342 -297.891 65.0915 369.066 -221.525 184.502 140.001 PRESSAVG: 42380000 4.27617 60.5853 21.4694 60.5853 7.26592 7.75978 21.4694 7.75978 -14.8176 GPRESSAVG: 42380000 5.33591 62.7424 22.7198 60.7449 7.02843 7.78336 20.6152 8.67701 -16.8914 TIMING: 42380000 CPU: 34241.6, 0.00927421/step Wall: 34241.6, 0.00927421/step, 19.6304 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42380000 1889.2777 10407.3587 6858.6183 83.6695 -81645.5482 827.5019 0.0000 0.0000 24332.1330 -37246.9892 309.2159 -61579.1222 -37075.9864 309.7907 118.9612 146.7857 351580.2650 -1.0918 -1.5090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42380000 LDB: ============= START OF LOAD BALANCING ============== 34245 LDB: ============== END OF LOAD BALANCING =============== 34245 LDB: =============== DONE WITH MIGRATION ================ 34245 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34245.3 LDB: Largest compute 454 load 0.046216 is 14.1% of average load 0.328930 LDB: Average compute 0.011229 is 3.4% of average load 0.328930 LDB: TIME 34245.3 LOAD: AVG 0.32893 MAX 0.356671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34245.4 LOAD: AVG 0.32893 MAX 0.356671 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34245.4 LOAD: AVG 0.32893 MAX 0.345471 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34245.4 LDB: =============== DONE WITH MIGRATION ================ 34245.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42380500 164.171 -136.852 -100.328 -136.852 -16.3867 -332.835 -100.328 -332.835 -409.612 GPRESSURE: 42380500 251.32 -218.315 -161.668 -116.92 -130.068 -237.428 175.667 -211.677 -335.573 PRESSAVG: 42380500 18.1261 20.6897 11.7668 20.6897 -14.2431 10.2697 11.7668 10.2697 18.4693 GPRESSAVG: 42380500 17.9882 20.6844 10.9065 21.4116 -12.7852 9.95816 11.7861 8.59168 20.0231 TIMING: 42380500 CPU: 34246.2, 0.00929309/step Wall: 34246.2, 0.00929309/step, 19.6691 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42380500 1896.9025 10650.1525 6890.0390 100.0194 -81641.2110 598.9886 0.0000 0.0000 24409.0406 -37096.0684 310.1933 -61505.1090 -36915.9796 310.0677 -87.2760 -71.4402 348812.3456 7.4508 8.4087 PRESSURE: 42381000 -113.847 -117.849 217.735 -117.849 251.061 -243.752 217.735 -243.752 -76.9369 GPRESSURE: 42381000 49.8438 -169.805 267.25 -0.864686 12.8938 -358.206 338.156 -188.796 13.8275 PRESSAVG: 42381000 -22.9381 16.4432 -25.8978 16.4432 59.1905 -14.8919 -25.8978 -14.8919 12.9997 GPRESSAVG: 42381000 -23.9113 16.1989 -24.0298 17.5187 56.7724 -16.5204 -27.8821 -14.8206 12.2835 TIMING: 42381000 CPU: 34250.9, 0.00928662/step Wall: 34250.9, 0.00928662/step, 19.6541 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42381000 1939.7776 10383.5396 6859.7503 90.3886 -81751.8486 802.5804 0.0000 0.0000 24538.1706 -37137.6414 311.8343 -61675.8121 -36951.2148 310.6580 20.0923 25.5217 349846.5389 16.4174 15.0482 PRESSURE: 42381500 -626.16 164.329 -211.166 164.329 72.833 111.444 -211.166 111.444 -265.334 GPRESSURE: 42381500 -546.325 199.356 -180.795 58.6453 -34.2764 53.1963 -224.138 -1.85416 -203.722 PRESSAVG: 42381500 -10.7768 72.4755 2.86367 72.4755 -42.8857 -57.3677 2.86367 -57.3677 27.1201 GPRESSAVG: 42381500 -11.4343 73.6858 4.29 72.791 -41.7804 -57.0783 2.4534 -56.9349 25.9977 TIMING: 42381500 CPU: 34255.5, 0.00919334/step Wall: 34255.5, 0.00919334/step, 19.4554 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42381500 1934.4095 10530.9823 6886.5406 94.8953 -81298.5288 630.9852 0.0000 0.0000 24258.3661 -36962.3498 308.2785 -61220.7159 -36775.9164 310.6239 -272.8869 -261.4410 352015.3093 -8.8475 -9.0723 LDB: ============= START OF LOAD BALANCING ============== 34259.8 LDB: ============== END OF LOAD BALANCING =============== 34259.8 LDB: =============== DONE WITH MIGRATION ================ 34259.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34260.1 LDB: Largest compute 3084 load 0.045525 is 13.8% of average load 0.329799 LDB: Average compute 0.011232 is 3.4% of average load 0.329799 LDB: TIME 34260.1 LOAD: AVG 0.329799 MAX 0.358081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34260.1 LOAD: AVG 0.329799 MAX 0.358081 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34260.2 LOAD: AVG 0.329799 MAX 0.34773 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34260.2 LDB: =============== DONE WITH MIGRATION ================ 34260.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42382000 -549.489 248.458 -13.305 248.458 -53.4313 134.139 -13.305 134.139 120.8 GPRESSURE: 42382000 -355.665 121.424 -27.1995 239.61 -77.3831 43.4301 40.3783 114.156 -29.4923 PRESSAVG: 42382000 -14.7018 22.3162 -14.4241 22.3162 4.51343 -46.1192 -14.4241 -46.1192 -16.9376 GPRESSAVG: 42382000 -14.2002 21.4015 -13.5781 22.0935 4.32418 -46.3911 -15.4053 -48.8963 -17.1908 TIMING: 42382000 CPU: 34260.1, 0.00920932/step Wall: 34260.1, 0.00920932/step, 19.488 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42382000 1935.6489 10494.9125 6855.5664 93.0171 -81444.2361 657.0577 0.0000 0.0000 24543.8405 -36864.1929 311.9063 -61408.0334 -36690.2526 310.6959 -160.7067 -154.1803 351331.6383 -9.0420 -9.0223 PRESSURE: 42382500 -104.173 15.1145 -62.8245 15.1145 -257.297 238.212 -62.8245 238.212 251.408 GPRESSURE: 42382500 -71.3536 116.913 -166.783 62.938 -175.939 253.686 19.3624 289.546 157.479 PRESSAVG: 42382500 37.6343 23.9966 0.541332 23.9966 -36.5546 -31.2098 0.541332 -31.2098 -1.55161 GPRESSAVG: 42382500 38.9886 25.7007 -1.51259 24.184 -35.7407 -31.3263 0.873023 -29.9839 -0.353019 TIMING: 42382500 CPU: 34264.7, 0.0091899/step Wall: 34264.7, 0.0091899/step, 19.4456 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42382500 1893.6351 10443.2026 6899.2264 90.4018 -81684.2286 795.8364 0.0000 0.0000 24340.4540 -37221.4723 309.3217 -61561.9263 -37043.1912 310.8511 -36.6873 -29.9379 350257.3566 -0.1573 0.9650 PRESSURE: 42383000 -312.968 231.272 234.372 231.272 -307.105 397.554 234.372 397.554 -239.765 GPRESSURE: 42383000 -230.919 235.95 81.8959 263.126 -317.17 424.947 29.6087 452.428 -232.656 PRESSAVG: 42383000 -9.28038 -57.4856 10.7821 -57.4856 -39.6563 -35.457 10.7821 -35.457 7.39808 GPRESSAVG: 42383000 -9.64842 -57.8053 12.4397 -56.8476 -40.1529 -36.1689 9.6623 -34.432 8.03427 TIMING: 42383000 CPU: 34269.3, 0.00922037/step Wall: 34269.3, 0.00922037/step, 19.5088 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42383000 1906.9581 10290.5842 6855.9407 96.3760 -81343.7815 484.9160 0.0000 0.0000 24303.1559 -37405.8505 308.8477 -61709.0064 -37228.9876 308.5076 -286.6124 -260.2486 351782.7137 -13.8462 -13.9224 LDB: ============= START OF LOAD BALANCING ============== 34274.5 LDB: ============== END OF LOAD BALANCING =============== 34274.5 LDB: =============== DONE WITH MIGRATION ================ 34274.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34274.9 LDB: Largest compute 454 load 0.043073 is 13.1% of average load 0.330028 LDB: Average compute 0.011225 is 3.4% of average load 0.330028 LDB: TIME 34274.9 LOAD: AVG 0.330028 MAX 0.353441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34274.9 LOAD: AVG 0.330028 MAX 0.353441 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34274.9 LOAD: AVG 0.330028 MAX 0.347816 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34274.9 LDB: =============== DONE WITH MIGRATION ================ 34274.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42383500 50.1667 108.951 5.6766 108.951 -627.478 -341.593 5.6766 -341.593 59.0746 GPRESSURE: 42383500 194.933 257.866 -149.763 -129.409 -656.337 -126.872 -18.4933 -349.697 11.0497 PRESSAVG: 42383500 -9.7275 -23.091 15.8431 -23.091 22.1749 -71.8589 15.8431 -71.8589 7.77461 GPRESSAVG: 42383500 -11.75 -24.6567 14.2445 -23.4045 22.2839 -70.7368 15.8628 -70.436 8.33409 TIMING: 42383500 CPU: 34273.9, 0.00927587/step Wall: 34273.9, 0.00927587/step, 19.6249 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42383500 1965.1952 10407.8675 6881.2655 79.6983 -81548.0841 718.5149 0.0000 0.0000 24233.5993 -37261.9434 307.9637 -61495.5428 -37085.2255 308.9150 -172.7456 -150.1181 350221.6296 6.7407 6.2893 PRESSURE: 42384000 316.112 -15.2879 -294.471 -15.2879 155.34 -87.8112 -294.471 -87.8112 152.122 GPRESSURE: 42384000 350.541 -76.8823 -158.497 82.5833 199.454 -124.6 -384.152 -124.727 85.6688 PRESSAVG: 42384000 7.65956 2.2195 -41.5195 2.2195 5.64027 -24.634 -41.5195 -24.634 27.4551 GPRESSAVG: 42384000 6.69725 3.97377 -40.9897 1.37045 4.90737 -25.7226 -39.8602 -26.0293 28.2039 TIMING: 42384000 CPU: 34278.5, 0.00922378/step Wall: 34278.5, 0.00922378/step, 19.5134 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42384000 1933.8735 10451.9756 6901.3797 96.1020 -81846.1973 748.8630 0.0000 0.0000 24432.9604 -37281.0431 310.4972 -61714.0035 -37105.6454 309.6947 207.8580 211.8879 351437.7687 13.5850 13.2695 PRESSURE: 42384500 -372.913 46.6589 -283.355 46.6589 -69.6043 -88.024 -283.355 -88.024 -301.824 GPRESSURE: 42384500 -294.773 -71.4467 -140.276 102.092 -178.868 -175.502 -359.591 -79.7595 -219.317 PRESSAVG: 42384500 0.923628 45.6358 13.2938 45.6358 18.5833 -56.5787 13.2938 -56.5787 3.74506 GPRESSAVG: 42384500 1.24605 46.2367 14.0974 46.6781 18.9046 -55.0809 11.9461 -57.7287 3.22358 TIMING: 42384500 CPU: 34283.1, 0.0092185/step Wall: 34283.1, 0.00921851/step, 19.501 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42384500 1881.5600 10467.6679 6851.4074 79.7489 -81353.1299 680.3395 0.0000 0.0000 24175.0159 -37217.3903 307.2192 -61392.4062 -37038.8961 309.2493 -248.1138 -230.9859 351105.6519 7.7507 7.7914 LDB: ============= START OF LOAD BALANCING ============== 34289.3 LDB: ============== END OF LOAD BALANCING =============== 34289.3 LDB: =============== DONE WITH MIGRATION ================ 34289.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34289.7 LDB: Largest compute 454 load 0.049879 is 15.2% of average load 0.328588 LDB: Average compute 0.011233 is 3.4% of average load 0.328588 LDB: TIME 34289.7 LOAD: AVG 0.328588 MAX 0.356693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34289.7 LOAD: AVG 0.328588 MAX 0.356693 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34289.7 LOAD: AVG 0.328588 MAX 0.346298 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34289.7 LDB: =============== DONE WITH MIGRATION ================ 34289.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42385000 WRITING COORDINATES TO RESTART FILE AT STEP 42385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42385000 534.47 521.491 -8.25109 521.491 248.067 -286.868 -8.25109 -286.868 25.0525 GPRESSURE: 42385000 455.299 404.95 -99.0393 180.567 302.207 -261.785 180.46 -300.541 156.565 PRESSAVG: 42385000 -1.93219 70.7687 -23.6732 70.7687 -4.07831 -19.5027 -23.6732 -19.5027 5.45295 GPRESSAVG: 42385000 -0.0928912 69.4887 -23.964 71.3869 -2.11374 -20.0022 -23.5273 -18.6583 6.95146 TIMING: 42385000 CPU: 34287.8, 0.00931406/step Wall: 34287.8, 0.00931406/step, 19.7018 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42385000 1885.5286 10535.2785 6835.7592 89.3215 -81484.8582 633.5960 0.0000 0.0000 24431.3806 -37073.9938 310.4772 -61505.3744 -36893.1558 310.6692 269.1964 304.6904 350149.1186 -0.1858 1.5816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42385000 PRESSURE: 42385500 -378.338 -136.6 234.772 -136.6 -230.435 -213.035 234.772 -213.035 328.182 GPRESSURE: 42385500 -167.038 69.5909 268.054 -75.6797 -378.358 -20.2939 296.825 -212.543 275.229 PRESSAVG: 42385500 -21.5036 51.9601 -13.2041 51.9601 63.4139 3.61599 -13.2041 3.61599 27.0848 GPRESSAVG: 42385500 -21.2476 51.459 -12.1987 49.5393 65.2812 3.16933 -16.3817 4.7263 25.6416 TIMING: 42385500 CPU: 34292.4, 0.00920524/step Wall: 34292.4, 0.00920524/step, 19.4704 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42385500 1903.0878 10562.6556 6922.6429 90.0941 -81267.7660 413.7136 0.0000 0.0000 24489.2147 -36886.3572 311.2121 -61375.5720 -36702.1298 310.6710 -93.5303 -90.0554 350917.0665 22.9984 23.2251 PRESSURE: 42386000 70.7776 -15.1583 -65.949 -15.1583 128.198 -22.9414 -65.949 -22.9414 155.258 GPRESSURE: 42386000 96.7056 137.083 7.88403 -66.9762 83.8502 -76.8127 147.057 14.5684 230.196 PRESSAVG: 42386000 -22.9606 37.169 31.5914 37.169 -0.0369908 -35.1152 31.5914 -35.1152 -4.34188 GPRESSAVG: 42386000 -24.3138 36.3984 31.7235 36.8404 -0.582399 -32.8902 32.8448 -32.6761 -4.87662 TIMING: 42386000 CPU: 34297, 0.00920199/step Wall: 34297, 0.00920198/step, 19.4622 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42386000 1881.1615 10439.2618 6854.3033 91.8121 -81271.0152 373.7522 0.0000 0.0000 24274.8823 -37355.8420 308.4884 -61630.7243 -37176.8302 311.3357 118.0778 136.9171 349154.7374 -9.1132 -9.9243 PRESSURE: 42386500 -253.48 -219.61 292.93 -219.61 -101.135 -131.97 292.93 -131.97 -467.876 GPRESSURE: 42386500 -206.763 -70.4965 277.622 -299.602 -174.154 -54.3023 199.059 -24.8513 -410.064 PRESSAVG: 42386500 49.4637 27.6714 40.401 27.6714 -81.458 -41.7261 40.401 -41.7261 6.75401 GPRESSAVG: 42386500 50.3004 27.7505 40.2249 26.5644 -80.6404 -40.3417 39.8163 -43.2371 8.22324 TIMING: 42386500 CPU: 34301.6, 0.00922584/step Wall: 34301.6, 0.00922585/step, 19.5114 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42386500 1930.7072 10401.7162 6876.9542 85.9857 -81486.7030 501.1827 0.0000 0.0000 24257.0786 -37433.0784 308.2621 -61690.1570 -37256.6753 308.9720 -274.1636 -263.6604 349929.4539 -8.4134 -7.3723 LDB: ============= START OF LOAD BALANCING ============== 34304.1 LDB: ============== END OF LOAD BALANCING =============== 34304.1 LDB: =============== DONE WITH MIGRATION ================ 34304.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34304.4 LDB: Largest compute 1140 load 0.043398 is 13.2% of average load 0.329733 LDB: Average compute 0.011255 is 3.4% of average load 0.329733 LDB: TIME 34304.4 LOAD: AVG 0.329733 MAX 0.358501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34304.5 LOAD: AVG 0.329733 MAX 0.358501 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34304.5 LOAD: AVG 0.329733 MAX 0.347625 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34304.5 LDB: =============== DONE WITH MIGRATION ================ 34304.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42387000 -392.946 -2.22819 -84.6491 -2.22819 300.584 93.8296 -84.6491 93.8296 -289.917 GPRESSURE: 42387000 -244.231 157.17 -147.459 -25.655 182.336 139.629 -205.592 29.3716 -243.128 PRESSAVG: 42387000 26.3101 47.2976 60.6441 47.2976 3.45032 60.1649 60.6441 60.1649 -8.61612 GPRESSAVG: 42387000 25.2726 47.0417 61.1276 47.4625 1.09655 58.2968 59.2035 58.7567 -7.42278 TIMING: 42387000 CPU: 34306.2, 0.00923011/step Wall: 34306.2, 0.00923011/step, 19.5191 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42387000 1935.8427 10428.2857 6875.6477 92.1665 -81538.6774 497.5418 0.0000 0.0000 24553.0666 -37156.1263 312.0236 -61709.1929 -36967.7661 310.0616 -127.4262 -101.6742 350209.7481 7.0481 6.3155 PRESSURE: 42387500 -366.579 98.893 22.9906 98.893 7.37613 290.926 22.9906 290.926 -315.77 GPRESSURE: 42387500 -359.339 56.7263 58.3096 99.6665 125.376 321.242 -9.22161 199.673 -371.058 PRESSAVG: 42387500 -27.6977 41.4934 -13.9171 41.4934 -0.490285 -38.2687 -13.9171 -38.2687 -31.8057 GPRESSAVG: 42387500 -28.2066 38.9376 -13.8462 41.3894 -1.68744 -37.5015 -15.2204 -37.5754 -33.3048 TIMING: 42387500 CPU: 34310.8, 0.00922262/step Wall: 34310.8, 0.00922262/step, 19.502 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42387500 1895.4735 10498.7866 6849.8454 86.1504 -81582.6559 673.1392 0.0000 0.0000 24501.3711 -37077.8896 311.3666 -61579.2607 -36899.0898 310.3190 -224.9909 -201.6736 350437.4044 -19.9979 -21.0663 PRESSURE: 42388000 -327.058 281.859 -293.916 281.859 176.149 297.805 -293.916 297.805 323.442 GPRESSURE: 42388000 -351.96 279.464 -131.24 299.204 172.63 385.833 -373.178 227.242 466.988 PRESSAVG: 42388000 -2.16491 54.082 -12.2621 54.082 -25.17 33.7206 -12.2621 33.7206 30.786 GPRESSAVG: 42388000 -2.73314 55.5407 -10.9761 51.9474 -26.4892 33.9708 -12.7765 33.8406 32.563 TIMING: 42388000 CPU: 34315.5, 0.00927018/step Wall: 34315.5, 0.00927018/step, 19.6013 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42388000 1947.3902 10400.0314 6844.4754 80.4195 -81305.2733 649.8369 0.0000 0.0000 24501.2756 -36881.8443 311.3654 -61383.1199 -36704.0653 310.9934 57.5110 95.8862 349458.4145 1.1504 1.1135 LDB: ============= START OF LOAD BALANCING ============== 34318.9 LDB: ============== END OF LOAD BALANCING =============== 34318.9 LDB: =============== DONE WITH MIGRATION ================ 34318.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34319.2 LDB: Largest compute 454 load 0.045623 is 13.9% of average load 0.329266 LDB: Average compute 0.011228 is 3.4% of average load 0.329266 LDB: TIME 34319.2 LOAD: AVG 0.329266 MAX 0.35427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34319.2 LOAD: AVG 0.329266 MAX 0.35427 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34319.3 LOAD: AVG 0.329266 MAX 0.347135 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34319.3 LDB: =============== DONE WITH MIGRATION ================ 34319.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42388500 -282.175 -215.058 -682.109 -215.058 -21.4421 73.4366 -682.109 73.4366 278.431 GPRESSURE: 42388500 -230.517 -143.167 -602.017 -16.0994 -74.9559 129.655 -579.915 -31.7318 306.137 PRESSAVG: 42388500 -2.19988 -5.01336 -15.3255 -5.01336 -14.2673 17.2848 -15.3255 17.2848 23.0475 GPRESSAVG: 42388500 -3.08646 -5.74686 -15.4328 -4.14861 -16.2092 17.3321 -13.8342 17.073 23.2851 TIMING: 42388500 CPU: 34320.1, 0.00928775/step Wall: 34320.1, 0.00928775/step, 19.6372 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42388500 1909.4268 10487.8459 6902.4625 89.7129 -81388.5757 466.1534 0.0000 0.0000 24535.2135 -36997.7607 311.7967 -61532.9742 -36815.6958 310.7555 -8.3950 0.2214 348917.8934 2.1934 1.3298 PRESSURE: 42389000 -403.957 -54.5044 111.589 -54.5044 55.2899 -95.3769 111.589 -95.3769 679.982 GPRESSURE: 42389000 -274.114 -149.374 127.883 16.8187 17.3167 -14.2332 150.515 -11.5195 613.285 PRESSAVG: 42389000 -5.63577 -38.9237 -43.7225 -38.9237 -39.4737 -24.0136 -43.7225 -24.0136 16.556 GPRESSAVG: 42389000 -5.42353 -38.1077 -43.188 -36.32 -37.6036 -21.3243 -42.7601 -22.6401 14.38 TIMING: 42389000 CPU: 34324.7, 0.00921692/step Wall: 34324.7, 0.00921692/step, 19.4861 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42389000 1935.7693 10504.0255 6938.6086 90.7307 -81601.1480 546.4255 0.0000 0.0000 24551.2002 -37034.3882 311.9998 -61585.5884 -36848.1410 311.4884 110.4384 118.8292 348633.7664 -9.5178 -9.5491 PRESSURE: 42389500 239.802 -2.56621 -88.9583 -2.56621 236.017 144.628 -88.9583 144.628 269.876 GPRESSURE: 42389500 248.133 11.7456 -91.5197 -54.0047 164.555 218.088 -124.637 155.766 330.999 PRESSAVG: 42389500 6.42311 -24.0973 -90.7117 -24.0973 -65.7858 -32.903 -90.7117 -32.903 -6.77107 GPRESSAVG: 42389500 7.87699 -24.0835 -88.6546 -24.2031 -65.9753 -34.3029 -92.2521 -32.3711 -7.10988 TIMING: 42389500 CPU: 34329.3, 0.00921628/step Wall: 34329.3, 0.00921628/step, 19.4835 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42389500 1974.0377 10621.2924 6869.1599 97.6574 -81500.0989 532.9856 0.0000 0.0000 24343.5229 -37061.4431 309.3607 -61404.9660 -36893.0481 311.5130 248.5648 247.8956 349062.9270 -22.0446 -21.7361 LDB: ============= START OF LOAD BALANCING ============== 34333.6 LDB: ============== END OF LOAD BALANCING =============== 34333.6 LDB: =============== DONE WITH MIGRATION ================ 34333.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34334 LDB: Largest compute 3083 load 0.048968 is 14.8% of average load 0.329869 LDB: Average compute 0.011254 is 3.4% of average load 0.329869 LDB: TIME 34334 LOAD: AVG 0.329869 MAX 0.350103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34334 LOAD: AVG 0.329869 MAX 0.350103 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34334 LOAD: AVG 0.329869 MAX 0.347311 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34334 LDB: =============== DONE WITH MIGRATION ================ 34334 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42390000 WRITING COORDINATES TO RESTART FILE AT STEP 42390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42390000 -161.617 106.553 159.08 106.553 -265.276 -431 159.08 -431 -26.0061 GPRESSURE: 42390000 -77.1279 155.05 222.31 48.9444 -151.478 -359.491 -56.9671 -363.556 -161.508 PRESSAVG: 42390000 12.821 2.81699 -31.4639 2.81699 -19.9199 -40.7954 -31.4639 -40.7954 -13.8117 GPRESSAVG: 42390000 14.9014 0.41029 -32.2077 4.28599 -20.3462 -40.8492 -30.8281 -37.5491 -14.1556 TIMING: 42390000 CPU: 34334, 0.00924111/step Wall: 34334, 0.00924111/step, 19.5347 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42390000 1902.2321 10428.1227 6873.3908 82.0024 -81554.0623 566.9267 0.0000 0.0000 24463.5899 -37237.7976 310.8865 -61701.3875 -37058.4516 310.1592 -150.9662 -130.0380 349282.8013 -6.9702 -6.5334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42390000 PRESSURE: 42390500 25.1648 -211.98 -25.3403 -211.98 315.94 235.029 -25.3403 235.029 -122.749 GPRESSURE: 42390500 51.1197 -206.929 -134.098 -110.092 171.21 421.335 -22.3578 284.009 16.6473 PRESSAVG: 42390500 8.15332 -26.5823 -48.242 -26.5823 -10.6399 -23.4463 -48.242 -23.4463 28.2801 GPRESSAVG: 42390500 8.14635 -24.0449 -47.5589 -27.6069 -10.0829 -21.0158 -51.895 -25.0744 29.7265 TIMING: 42390500 CPU: 34338.6, 0.00923545/step Wall: 34338.6, 0.00923545/step, 19.5214 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42390500 1903.8618 10380.9128 6805.0833 92.1273 -81528.4465 622.4405 0.0000 0.0000 24441.0781 -37282.9428 310.6004 -61724.0209 -37103.7126 309.8920 72.7851 79.6590 350374.2305 8.5978 9.2633 PRESSURE: 42391000 36.7998 -148.002 201.894 -148.002 -141.062 49.9996 201.894 49.9996 -140.31 GPRESSURE: 42391000 -32.5982 8.26799 215.562 -332.626 -9.5156 129.611 79.8438 327.665 -180.074 PRESSAVG: 42391000 -35.9928 -21.2075 -34.0953 -21.2075 -4.67098 -50.1202 -34.0953 -50.1202 13.1412 GPRESSAVG: 42391000 -36.1292 -19.8533 -36.1489 -20.29 -4.83263 -50.7612 -33.564 -47.9579 11.238 TIMING: 42391000 CPU: 34343.2, 0.00925588/step Wall: 34343.2, 0.00925588/step, 19.5633 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42391000 1955.6600 10563.3840 6853.3103 88.1475 -81337.4392 566.1700 0.0000 0.0000 24388.9677 -36921.7996 309.9382 -61310.7674 -36753.1760 311.3080 -81.5242 -74.0627 350255.4148 -9.1742 -9.9080 LDB: ============= START OF LOAD BALANCING ============== 34348.4 LDB: ============== END OF LOAD BALANCING =============== 34348.4 LDB: =============== DONE WITH MIGRATION ================ 34348.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34348.8 LDB: Largest compute 454 load 0.045732 is 13.9% of average load 0.329830 LDB: Average compute 0.011228 is 3.4% of average load 0.329830 LDB: TIME 34348.8 LOAD: AVG 0.32983 MAX 0.365787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34348.8 LOAD: AVG 0.32983 MAX 0.365787 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34348.8 LOAD: AVG 0.32983 MAX 0.34722 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34348.8 LDB: =============== DONE WITH MIGRATION ================ 34348.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42391500 76.1508 14.583 8.29339 14.583 182.942 356.102 8.29339 356.102 -393.588 GPRESSURE: 42391500 -47.5293 -76.8077 -104.282 -74.3427 140.054 264.909 -46.7307 360.332 -213.425 PRESSAVG: 42391500 43.9336 -22.5962 -31.9233 -22.5962 -14.4895 15.8156 -31.9233 15.8156 2.98385 GPRESSAVG: 42391500 41.632 -22.7843 -32.5172 -21.2176 -14.6412 16.1725 -33.0835 15.5763 4.46189 TIMING: 42391500 CPU: 34347.8, 0.00926265/step Wall: 34347.8, 0.00926265/step, 19.5764 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42391500 1909.1388 10505.8950 6895.2782 92.6629 -81462.1752 640.4695 0.0000 0.0000 24625.9831 -36792.7477 312.9502 -61418.7308 -36614.1085 311.1749 -44.8317 -40.3004 349874.2754 10.8093 10.4842 PRESSURE: 42392000 189.163 173.542 -358.206 173.542 -11.6751 281.48 -358.206 281.48 255.305 GPRESSURE: 42392000 240.755 247.886 -215.243 194.987 -3.72095 235.592 -117.213 333.6 240.515 PRESSAVG: 42392000 7.91179 44.1569 -40.6559 44.1569 -5.52241 5.02205 -40.6559 5.02205 -20.268 GPRESSAVG: 42392000 8.97582 44.6083 -39.5576 45.3141 -6.65164 5.93603 -41.963 4.94094 -21.2671 TIMING: 42392000 CPU: 34352.5, 0.00926122/step Wall: 34352.5, 0.00926122/step, 19.572 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42392000 1878.3178 10553.5036 6850.1325 95.9198 -81355.4486 579.5677 0.0000 0.0000 24473.3384 -36924.6687 311.0104 -61398.0071 -36759.1989 310.8027 144.2644 159.1829 350723.8230 -5.9595 -6.3143 PRESSURE: 42392500 -281.697 191.564 198.284 191.564 -284.507 52.7992 198.284 52.7992 486.803 GPRESSURE: 42392500 -291.501 198.689 191.336 204.529 -214.979 62.6201 0.126216 111.071 469.066 PRESSAVG: 42392500 -4.0151 8.41501 -13.6615 8.41501 -11.2424 13.9813 -13.6615 13.9813 -2.20513 GPRESSAVG: 42392500 -3.9943 6.99397 -14.4238 5.32613 -12.1884 13.3148 -11.6158 12.3223 -3.42135 TIMING: 42392500 CPU: 34357.1, 0.00919737/step Wall: 34357.1, 0.00919737/step, 19.4358 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42392500 1899.4366 10531.8376 6859.8798 77.1050 -81498.3915 682.2694 0.0000 0.0000 24440.4051 -37007.4579 310.5918 -61447.8630 -36843.4236 311.0198 -26.4671 -12.4713 351780.9066 -5.8209 -6.5347 LDB: ============= START OF LOAD BALANCING ============== 34363.2 LDB: ============== END OF LOAD BALANCING =============== 34363.2 LDB: =============== DONE WITH MIGRATION ================ 34363.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34363.6 LDB: Largest compute 3083 load 0.044360 is 13.4% of average load 0.330281 LDB: Average compute 0.011226 is 3.4% of average load 0.330281 LDB: TIME 34363.6 LOAD: AVG 0.330281 MAX 0.353727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34363.6 LOAD: AVG 0.330281 MAX 0.353727 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34363.6 LOAD: AVG 0.330281 MAX 0.347687 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34363.6 LDB: =============== DONE WITH MIGRATION ================ 34363.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42393000 -416.125 86.9077 -229.663 86.9077 338.955 -549.505 -229.663 -549.505 128.605 GPRESSURE: 42393000 -400.575 208.056 -172.056 -88.9146 375.441 -401.991 -457.571 -488.966 128.789 PRESSAVG: 42393000 73.21 -13.0271 -14.2086 -13.0271 -67.3705 -44.318 -14.2086 -44.318 0.467666 GPRESSAVG: 42393000 73.5666 -14.9062 -13.6065 -11.1088 -66.0098 -43.0788 -14.0581 -44.9193 2.07441 TIMING: 42393000 CPU: 34361.7, 0.00923816/step Wall: 34361.7, 0.00923816/step, 19.5207 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42393000 1945.1310 10394.0797 6840.5914 87.2529 -81274.1696 484.5852 0.0000 0.0000 24488.8716 -37033.6580 311.2078 -61522.5296 -36854.5179 310.6131 17.1452 34.5517 350880.0187 2.1024 3.2104 PRESSURE: 42393500 -687.982 -306.454 150.371 -306.454 -95.6111 -316.361 150.371 -316.361 -528.263 GPRESSURE: 42393500 -746.346 -402.55 60.5948 -314.85 -29.9502 -202.718 -20.7251 -326.885 -485.332 PRESSAVG: 42393500 61.1808 -21.6435 56.1078 -21.6435 50.4251 24.6629 56.1078 24.6629 23.1645 GPRESSAVG: 42393500 61.969 -18.6417 55.6496 -22.7158 50.2398 25.6028 53.6155 23.9389 24.2427 TIMING: 42393500 CPU: 34366.3, 0.0092355/step Wall: 34366.3, 0.0092355/step, 19.5138 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42393500 1905.8129 10510.4556 6842.6503 88.8318 -81414.8741 477.6434 0.0000 0.0000 24409.0311 -37180.4491 310.1931 -61589.4802 -37000.4944 311.0993 -437.2854 -420.5428 349698.4137 44.9235 45.4838 PRESSURE: 42394000 266.739 352.637 141.774 352.637 -246.502 -69.2946 141.774 -69.2946 268.19 GPRESSURE: 42394000 390.599 480.467 -75.3128 449.029 -269.535 -5.03284 173.469 -31.3588 224.378 PRESSAVG: 42394000 95.7803 21.4383 -22.9159 21.4383 -109.417 -2.41744 -22.9159 -2.41744 18.3886 GPRESSAVG: 42394000 97.452 22.4909 -24.1549 19.3596 -108.501 -3.4057 -22.4306 -1.17444 18.5987 TIMING: 42394000 CPU: 34370.9, 0.00920762/step Wall: 34370.9, 0.00920762/step, 19.4536 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42394000 1944.5506 10421.7347 6850.7728 98.6035 -81615.2069 715.0977 0.0000 0.0000 24473.7647 -37110.6829 311.0158 -61584.4477 -36930.5559 310.4584 96.1424 115.1471 350590.5249 1.5840 2.5167 PRESSURE: 42394500 236.076 352.15 -104.37 352.15 -272.828 -87.2816 -104.37 -87.2816 -468.208 GPRESSURE: 42394500 291.754 317.303 27.9852 114.563 -316.253 -102.65 -59.2753 -4.10988 -463.948 PRESSAVG: 42394500 77.5528 60.0096 -11.2386 60.0096 -39.9881 24.4626 -11.2386 24.4626 -19.1528 GPRESSAVG: 42394500 77.9811 60.4427 -10.9686 60.7673 -39.3514 25.8827 -10.7331 23.0066 -19.4593 TIMING: 42394500 CPU: 34375.5, 0.00923391/step Wall: 34375.5, 0.00923392/step, 19.5079 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42394500 1966.1618 10479.2688 6862.2892 96.9206 -81448.4672 567.4374 0.0000 0.0000 24519.7578 -36956.6316 311.6003 -61476.3893 -36778.1247 310.7214 -168.3198 -162.8160 350707.4864 6.1373 6.3901 LDB: ============= START OF LOAD BALANCING ============== 34378 LDB: ============== END OF LOAD BALANCING =============== 34378 LDB: =============== DONE WITH MIGRATION ================ 34378 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34378.3 LDB: Largest compute 3083 load 0.048906 is 14.8% of average load 0.330197 LDB: Average compute 0.011222 is 3.4% of average load 0.330197 LDB: TIME 34378.3 LOAD: AVG 0.330197 MAX 0.35358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34378.4 LOAD: AVG 0.330197 MAX 0.35358 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34378.4 LOAD: AVG 0.330197 MAX 0.348006 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34378.4 LDB: =============== DONE WITH MIGRATION ================ 34378.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42395000 WRITING COORDINATES TO RESTART FILE AT STEP 42395000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42395000 221.578 5.31009 -126.271 5.31009 -195.268 -45.6715 -126.271 -45.6715 -127.489 GPRESSURE: 42395000 277.207 130.819 -254.734 -139.852 -50.6402 -83.5981 96.5353 -175.053 -276.343 PRESSAVG: 42395000 27.4971 27.4387 6.30815 27.4387 7.6609 -33.6727 6.30815 -33.6727 1.43842 GPRESSAVG: 42395000 28.1904 26.2697 6.40888 26.8404 8.01733 -34.0896 4.27146 -35.6218 0.491568 TIMING: 42395000 CPU: 34380.1, 0.00925317/step Wall: 34380.1, 0.00925317/step, 19.5473 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42395000 1904.1269 10539.4630 6860.7535 93.3646 -81520.8227 559.9851 0.0000 0.0000 24433.7426 -37129.3869 310.5072 -61563.1295 -36952.6718 311.4384 -33.7265 -16.5920 351629.3563 12.1988 12.2331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42395000 WRITING VELOCITIES TO RESTART FILE AT STEP 42395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42395500 -336.916 229.631 221.17 229.631 -179.961 -555.737 221.17 -555.737 259.758 GPRESSURE: 42395500 -312.634 282.817 82.5506 327.301 -95.8788 -557.982 305.631 -604.05 225.574 PRESSAVG: 42395500 61.7199 53.4274 31.2126 53.4274 -43.6297 -25.6198 31.2126 -25.6198 19.1376 GPRESSAVG: 42395500 60.2037 53.5332 29.8383 52.6015 -42.0144 -25.1221 31.2008 -24.1035 20.2217 TIMING: 42395500 CPU: 34384.8, 0.00926272/step Wall: 34384.8, 0.00926272/step, 19.5662 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42395500 1867.0154 10533.5155 6833.1539 86.4684 -81259.6127 658.7673 0.0000 0.0000 24624.0470 -36656.6452 312.9256 -61280.6921 -36479.2439 311.0130 -85.7060 -60.9793 351349.3128 12.4093 12.8037 PRESSURE: 42396000 426.669 -7.2143 -10.7601 -7.2143 -721.262 -129.457 -10.7601 -129.457 -74.985 GPRESSURE: 42396000 471.598 -32.8587 4.53868 -31.2472 -646.868 -73.4646 -72.6609 -124.864 -96.4767 PRESSAVG: 42396000 71.4054 30.071 -3.76445 30.071 -118.851 -2.48458 -3.76445 -2.48458 4.59261 GPRESSAVG: 42396000 72.9453 27.566 -4.03169 30.7716 -120.401 -3.61612 -3.58531 -0.246695 4.02885 TIMING: 42396000 CPU: 34389.4, 0.00921129/step Wall: 34389.4, 0.00921129/step, 19.4563 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42396000 1921.9166 10521.6595 6880.2797 92.2530 -81122.4971 511.2601 0.0000 0.0000 24561.9158 -36633.2124 312.1360 -61195.1281 -36453.1290 312.1724 -123.1926 -90.5822 351154.8421 -14.2842 -14.4755 LDB: ============= START OF LOAD BALANCING ============== 34392.8 LDB: ============== END OF LOAD BALANCING =============== 34392.8 LDB: =============== DONE WITH MIGRATION ================ 34392.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34393.1 LDB: Largest compute 3084 load 0.044374 is 13.5% of average load 0.328473 LDB: Average compute 0.011194 is 3.4% of average load 0.328473 LDB: TIME 34393.1 LOAD: AVG 0.328473 MAX 0.351307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34393.1 LOAD: AVG 0.328473 MAX 0.351307 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34393.1 LOAD: AVG 0.328473 MAX 0.346297 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34393.1 LDB: =============== DONE WITH MIGRATION ================ 34393.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42396500 -163.914 185.265 336.982 185.265 -497.11 -100.671 336.982 -100.671 173.772 GPRESSURE: 42396500 -185.473 -65.5378 335.977 251.305 -504.699 31.9663 256.001 -153.446 215.015 PRESSAVG: 42396500 44.513 32.6885 31.8302 32.6885 -27.2887 17.6035 31.8302 17.6035 -7.1207 GPRESSAVG: 42396500 45.4766 32.267 30.9988 31.5341 -27.3906 17.5364 32.7602 17.1407 -6.96219 TIMING: 42396500 CPU: 34394, 0.00923/step Wall: 34394, 0.00923/step, 19.4945 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42396500 1887.8765 10539.6957 6865.0595 89.6463 -81281.1298 496.7871 0.0000 0.0000 24374.8450 -37027.2199 309.7587 -61402.0649 -36853.9369 311.5369 -162.4173 -158.3858 351242.4594 3.3679 3.7079 PRESSURE: 42397000 304.595 -105.054 78.2003 -105.054 -384.758 327.576 78.2003 327.576 337.754 GPRESSURE: 42397000 190.93 -247.874 3.74018 -99.5912 -300.343 325.612 0.656404 28.4116 397.619 PRESSAVG: 42397000 81.3151 -20.2291 -25.4763 -20.2291 -60.0901 23.6431 -25.4763 23.6431 -5.55085 GPRESSAVG: 42397000 80.3272 -19.5336 -24.6644 -21.757 -61.1844 23.1445 -23.9357 22.9371 -6.2275 TIMING: 42397000 CPU: 34398.6, 0.00924214/step Wall: 34398.6, 0.00924214/step, 19.5189 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42397000 1834.8855 10322.2523 6829.9479 85.6130 -81256.8201 480.4121 0.0000 0.0000 24388.1260 -37315.5834 309.9275 -61703.7094 -37129.3089 309.0808 85.8638 96.0688 350129.2820 5.2247 4.3051 PRESSURE: 42397500 -221.122 -460.984 214.054 -460.984 -135.926 87.3354 214.054 87.3354 104.67 GPRESSURE: 42397500 -200.007 -439.27 154.762 -430.152 -121.061 113.402 225.399 81.1082 156.681 PRESSAVG: 42397500 47.4382 -20.2171 9.26966 -20.2171 -45.4742 -65.6439 9.26966 -65.6439 19.8176 GPRESSAVG: 42397500 47.497 -19.6451 10.5954 -19.5501 -48.0876 -64.8929 8.48156 -65.957 20.8788 TIMING: 42397500 CPU: 34403.2, 0.00921826/step Wall: 34403.2, 0.00921826/step, 19.4672 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42397500 1864.2580 10343.0967 6846.4095 88.2428 -81446.4133 757.6201 0.0000 0.0000 24389.2211 -37157.5651 309.9414 -61546.7862 -36977.1392 309.7289 -84.1262 -54.7956 350556.8498 7.2605 6.7627 LDB: ============= START OF LOAD BALANCING ============== 34407.5 LDB: ============== END OF LOAD BALANCING =============== 34407.5 LDB: =============== DONE WITH MIGRATION ================ 34407.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34407.9 LDB: Largest compute 3084 load 0.048223 is 14.7% of average load 0.329018 LDB: Average compute 0.011187 is 3.4% of average load 0.329018 LDB: TIME 34407.9 LOAD: AVG 0.329018 MAX 0.351153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34407.9 LOAD: AVG 0.329018 MAX 0.351153 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34407.9 LOAD: AVG 0.329018 MAX 0.346768 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34407.9 LDB: =============== DONE WITH MIGRATION ================ 34407.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42398000 63.5921 79.7111 94.7205 79.7111 -403.129 -52.3788 94.7205 -52.3788 380.17 GPRESSURE: 42398000 109.678 98.7989 180.749 9.3993 -422.721 -121.341 90.37 -121.038 408.562 PRESSAVG: 42398000 8.21865 -10.6154 12.8764 -10.6154 -26.7948 17.69 12.8764 17.69 16.7117 GPRESSAVG: 42398000 7.378 -9.87626 11.7332 -9.17771 -26.6161 18.0594 13.7844 18.5349 17.7652 TIMING: 42398000 CPU: 34407.9, 0.00927683/step Wall: 34407.9, 0.00927683/step, 19.5896 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42398000 1924.3544 10515.2285 6896.9588 89.5955 -81664.1147 734.1539 0.0000 0.0000 24280.0416 -37223.7820 308.5539 -61503.8236 -37054.9935 309.4506 13.5444 31.8396 350612.0004 -0.6215 -0.4910 PRESSURE: 42398500 -166.002 347.647 107.194 347.647 -330.327 54.607 107.194 54.607 298.086 GPRESSURE: 42398500 -86.3268 421.984 96.8795 380.257 -180.196 -109.753 141.322 15.8476 125.234 PRESSAVG: 42398500 13.3728 75.5461 0.0742311 75.5461 -7.1079 -48.6492 0.0742311 -48.6492 -3.73115 GPRESSAVG: 42398500 14.2469 75.918 -0.139105 77.769 -6.95687 -50.3323 -1.45354 -51.1201 -5.10511 TIMING: 42398500 CPU: 34412.5, 0.00921899/step Wall: 34412.5, 0.00921899/step, 19.4662 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42398500 1929.7718 10501.5056 6906.6056 92.5531 -81395.4188 555.4700 0.0000 0.0000 24268.4928 -37141.0200 308.4072 -61409.5128 -36964.1782 309.6641 -66.0813 -47.0963 350564.2633 0.8446 0.7283 PRESSURE: 42399000 -63.1691 -63.7241 -238.903 -63.7241 -229.722 -161.671 -238.903 -161.671 -33.5045 GPRESSURE: 42399000 -26.4743 55.1476 -128.431 -189.055 -178.105 -195.17 -217.597 -199.451 -74.1054 PRESSAVG: 42399000 12.6705 35.1506 23.0394 35.1506 -18.1883 -35.5067 23.0394 -35.5067 -14.9909 GPRESSAVG: 42399000 12.7759 35.9264 22.5915 34.5581 -18.9368 -35.187 23.736 -34.5214 -14.7439 TIMING: 42399000 CPU: 34417.1, 0.00922055/step Wall: 34417.1, 0.00922055/step, 19.4682 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42399000 1936.1354 10428.6495 6856.9518 89.1183 -81460.9365 627.8783 0.0000 0.0000 24523.7919 -36998.4112 311.6515 -61522.2031 -36820.2206 310.6392 -108.7987 -92.8950 350860.6051 -6.8362 -6.9683 LDB: ============= START OF LOAD BALANCING ============== 34422.3 LDB: ============== END OF LOAD BALANCING =============== 34422.3 LDB: =============== DONE WITH MIGRATION ================ 34422.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34422.7 LDB: Largest compute 454 load 0.043786 is 13.3% of average load 0.329882 LDB: Average compute 0.011229 is 3.4% of average load 0.329882 LDB: TIME 34422.7 LOAD: AVG 0.329882 MAX 0.359983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34422.7 LOAD: AVG 0.329882 MAX 0.359983 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34422.7 LOAD: AVG 0.329882 MAX 0.347734 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34422.7 LDB: =============== DONE WITH MIGRATION ================ 34422.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42399500 -521.173 119.707 202.107 119.707 -98.7009 184.206 202.107 184.206 254.728 GPRESSURE: 42399500 -492.735 -157.348 163.63 42.448 72.6626 208.831 -62.9276 76.1546 89.8095 PRESSAVG: 42399500 -44.3485 -28.328 23.8547 -28.328 83.7515 9.31228 23.8547 9.31228 -3.13056 GPRESSAVG: 42399500 -43.2105 -29.7018 23.8108 -29.1815 84.2876 10.6208 22.668 9.59503 -3.6107 TIMING: 42399500 CPU: 34421.7, 0.0092885/step Wall: 34421.7, 0.00928851/step, 19.6104 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42399500 1868.4759 10396.0479 6869.5744 87.9614 -81528.3529 601.7720 0.0000 0.0000 24496.8059 -37207.7154 311.3086 -61704.5213 -37020.9189 309.4472 -121.7156 -110.0875 350011.2365 12.0908 12.4888 WRITING COORDINATES TO DCD FILE AT STEP 42400000 WRITING COORDINATES TO RESTART FILE AT STEP 42400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42400000 -547.7 215.869 186.275 215.869 74.4419 434.881 186.275 434.881 616.744 GPRESSURE: 42400000 -435.673 114.148 241.977 127.677 158.111 342.386 199.848 223.905 494.248 PRESSAVG: 42400000 -13.8653 -40.6824 11.0386 -40.6824 8.25307 25.5271 11.0386 25.5271 4.46771 GPRESSAVG: 42400000 -13.4097 -40.2081 11.3836 -41.478 6.82129 23.6187 11.1177 24.212 5.36185 TIMING: 42400000 CPU: 34426.4, 0.00927489/step Wall: 34426.4, 0.00927489/step, 19.5803 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42400000 1890.7338 10470.9710 6858.9339 101.1170 -81492.0703 645.1942 0.0000 0.0000 24481.1770 -37043.9434 311.1100 -61525.1205 -36863.9192 310.8375 47.8288 72.2288 349419.8319 -0.3815 -0.4089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42400000 PRESSURE: 42400500 89.1069 -157.593 -95.7492 -157.593 58.3242 273.509 -95.7492 273.509 215.4 GPRESSURE: 42400500 67.4496 34.4542 -43.8369 -52.5222 39.1642 281.75 -138.079 171.193 260.835 PRESSAVG: 42400500 -40.5405 -13.1614 -11.687 -13.1614 57.6675 -53.4815 -11.687 -53.4815 -4.43843 GPRESSAVG: 42400500 -40.8042 -12.7281 -13.2103 -12.2666 58.314 -52.0004 -11.1196 -51.8014 -4.60251 TIMING: 42400500 CPU: 34431, 0.00921061/step Wall: 34431, 0.00921061/step, 19.4433 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42400500 1871.2191 10415.5304 6888.0508 84.2443 -81511.1258 809.6485 0.0000 0.0000 24352.8192 -37089.6136 309.4788 -61442.4328 -36898.0975 310.7555 120.9439 122.4830 350764.6373 4.2295 4.3024 LDB: ============= START OF LOAD BALANCING ============== 34437.1 LDB: ============== END OF LOAD BALANCING =============== 34437.1 LDB: =============== DONE WITH MIGRATION ================ 34437.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34437.5 LDB: Largest compute 3084 load 0.043411 is 13.2% of average load 0.327936 LDB: Average compute 0.011144 is 3.4% of average load 0.327936 LDB: TIME 34437.5 LOAD: AVG 0.327936 MAX 0.359275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34437.5 LOAD: AVG 0.327936 MAX 0.359275 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34437.5 LOAD: AVG 0.327936 MAX 0.345389 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34437.5 LDB: =============== DONE WITH MIGRATION ================ 34437.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42401000 372.31 -80.6721 -328.763 -80.6721 -349.415 139.701 -328.763 139.701 320.62 GPRESSURE: 42401000 289.42 -21.161 -243.218 -44.1008 -253.408 261.301 -230.343 254.207 339.166 PRESSAVG: 42401000 -26.0311 -6.93807 36.6181 -6.93807 7.26411 5.10112 36.6181 5.10112 14.026 GPRESSAVG: 42401000 -26.9866 -7.74255 37.6975 -5.3683 9.23185 5.158 35.5272 3.53573 14.7639 TIMING: 42401000 CPU: 34435.6, 0.00931558/step Wall: 34435.6, 0.00931558/step, 19.6636 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42401000 1945.8095 10358.0327 6845.6478 92.8947 -81522.7347 829.2239 0.0000 0.0000 24470.7085 -36980.4177 310.9769 -61451.1262 -36804.6700 310.1006 114.5046 125.0593 351626.8668 -1.5803 -0.9969 PRESSURE: 42401500 196.989 -542.559 397.296 -542.559 140.166 183.635 397.296 183.635 -150.467 GPRESSURE: 42401500 254.38 -215.887 321.509 -489.127 236.445 174.154 376.887 141.252 -195.609 PRESSAVG: 42401500 12.9115 -13.9154 6.67605 -13.9154 21.8119 64.3 6.67605 64.3 -6.00525 GPRESSAVG: 42401500 12.2638 -10.3883 7.49705 -13.3661 22.741 64.4036 6.15842 62.0083 -6.20496 TIMING: 42401500 CPU: 34440.3, 0.00925093/step Wall: 34440.3, 0.00925093/step, 19.5259 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42401500 1877.0425 10472.9142 6908.2154 91.9414 -81277.7525 619.7804 0.0000 0.0000 24380.1036 -36927.7550 309.8255 -61307.8586 -36748.1648 310.8993 62.2296 98.4051 350784.0795 9.5727 9.5999 PRESSURE: 42402000 -629.04 -407.393 68.3071 -407.393 -485.722 101.76 68.3071 101.76 -490.379 GPRESSURE: 42402000 -479.87 -440.855 -79.4877 -309.166 -562.62 164.666 -27.0596 242.176 -540.908 PRESSAVG: 42402000 -94.8728 32.1423 78.0976 32.1423 57.0434 62.2041 78.0976 62.2041 3.14617 GPRESSAVG: 42402000 -95.5418 31.5013 77.6947 31.68 57.8946 61.7183 79.3603 62.0455 3.82719 TIMING: 42402000 CPU: 34444.9, 0.00922237/step Wall: 34444.9, 0.00922237/step, 19.4643 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42402000 1977.8777 10390.0215 6851.7889 88.0779 -81029.4177 375.6220 0.0000 0.0000 24469.9087 -36876.1209 310.9668 -61346.0297 -36697.7192 311.3341 -535.0470 -527.7992 351705.3843 -11.5611 -11.2734 PRESSURE: 42402500 154.88 306.393 14.4289 306.393 163.064 -117.227 14.4289 -117.227 -229.984 GPRESSURE: 42402500 185.35 148.004 41.5209 262.593 109.91 -214.338 -52.3816 -135.724 -151.602 PRESSAVG: 42402500 -16.3169 25.0188 30.1323 25.0188 74.2317 45.4974 30.1323 45.4974 14.0719 GPRESSAVG: 42402500 -17.3745 24.6223 28.673 24.027 76.6118 45.8955 30.6644 44.1126 13.3873 TIMING: 42402500 CPU: 34449.5, 0.00924809/step Wall: 34449.5, 0.00924809/step, 19.5173 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42402500 1925.7981 10498.4772 6888.5435 93.1407 -81305.7208 572.1938 0.0000 0.0000 24376.2182 -36951.3493 309.7762 -61327.5675 -36773.3155 311.2679 29.3201 47.8861 350237.8403 23.9956 24.2082 LDB: ============= START OF LOAD BALANCING ============== 34452 LDB: ============== END OF LOAD BALANCING =============== 34452 LDB: =============== DONE WITH MIGRATION ================ 34452 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34452.3 LDB: Largest compute 1536 load 0.043732 is 13.2% of average load 0.330829 LDB: Average compute 0.011262 is 3.4% of average load 0.330829 LDB: TIME 34452.3 LOAD: AVG 0.330829 MAX 0.353487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34452.3 LOAD: AVG 0.330829 MAX 0.353487 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34452.3 LOAD: AVG 0.330829 MAX 0.347386 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34452.3 LDB: =============== DONE WITH MIGRATION ================ 34452.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42403000 -149.507 -40.9087 -362.906 -40.9087 203.423 -17.9177 -362.906 -17.9177 -160.192 GPRESSURE: 42403000 -36.9818 37.0282 -390.851 -24.4356 221.964 64.912 -426.839 -2.16462 -230.597 PRESSAVG: 42403000 -114.101 -35.5228 -5.67525 -35.5228 114.616 18.3873 -5.67525 18.3873 -17.1758 GPRESSAVG: 42403000 -113.289 -34.3892 -5.43912 -36.3444 114.409 17.3676 -3.85525 17.2018 -17.586 TIMING: 42403000 CPU: 34454.1, 0.00929321/step Wall: 34454.1, 0.00929321/step, 19.6113 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42403000 1879.6157 10455.9866 6881.8276 90.0400 -81084.9340 469.9540 0.0000 0.0000 24195.4359 -37112.0743 307.4787 -61307.5102 -36931.0218 310.2447 -35.4254 -15.2049 350788.6585 -5.5537 -5.4887 PRESSURE: 42403500 -49.9629 -222.387 245.021 -222.387 410.756 38.5659 245.021 38.5659 229.339 GPRESSURE: 42403500 -136.499 -113.302 243.548 -268.168 413.463 13.1473 314.833 136.541 309.536 PRESSAVG: 42403500 -96.9764 -80.7986 -51.245 -80.7986 46.1675 -18.8376 -51.245 -18.8376 26.6506 GPRESSAVG: 42403500 -96.233 -79.6797 -52.0941 -81.8402 45.4903 -18.8005 -49.7183 -18.4907 26.4867 TIMING: 42403500 CPU: 34458.8, 0.00925418/step Wall: 34458.8, 0.00925418/step, 19.5276 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42403500 1919.7115 10357.2115 6902.5177 95.4235 -81505.9255 722.0946 0.0000 0.0000 24358.9770 -37149.9897 309.5570 -61508.9667 -36966.4429 309.3759 196.7109 195.4999 350080.0933 -8.0528 -8.0853 PRESSURE: 42404000 578.059 156.875 246.622 156.875 566.899 371.973 246.622 371.973 -46.388 GPRESSURE: 42404000 528.592 20.7241 113.417 188.25 661.235 463.987 236.308 245.536 18.7472 PRESSAVG: 42404000 -9.69842 8.39526 -11.1143 8.39526 -7.3915 6.49703 -11.1143 6.49703 -12.6032 GPRESSAVG: 42404000 -7.97553 8.31293 -11.3645 7.5351 -8.5189 7.20135 -13.7021 6.03771 -9.64202 TIMING: 42404000 CPU: 34463.4, 0.00936645/step Wall: 34463.4, 0.00936645/step, 19.7632 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42404000 1871.9548 10465.6999 6884.8442 96.9384 -81851.1154 884.8452 0.0000 0.0000 24314.5808 -37332.2520 308.9929 -61646.8328 -37154.1962 309.3234 366.1900 402.8580 350656.1405 -9.8977 -8.7122 LDB: ============= START OF LOAD BALANCING ============== 34466.8 LDB: ============== END OF LOAD BALANCING =============== 34466.8 LDB: =============== DONE WITH MIGRATION ================ 34466.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34467.2 LDB: Largest compute 3083 load 0.044209 is 13.5% of average load 0.327413 LDB: Average compute 0.011191 is 3.4% of average load 0.327413 LDB: TIME 34467.2 LOAD: AVG 0.327413 MAX 0.352462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34467.2 LOAD: AVG 0.327413 MAX 0.352462 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34467.2 LOAD: AVG 0.327413 MAX 0.345148 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34467.2 LDB: =============== DONE WITH MIGRATION ================ 34467.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42404500 403.493 483.184 0.167784 483.184 -39.2045 159.842 0.167784 159.842 652.189 GPRESSURE: 42404500 312.733 342.255 -97.3977 535.32 30.2508 170.501 127.147 55.4113 688.881 PRESSAVG: 42404500 60.4574 3.72067 -14.1307 3.72067 -28.2244 -10.4257 -14.1307 -10.4257 38.1894 GPRESSAVG: 42404500 61.8004 2.82688 -14.4947 3.36798 -29.2795 -9.00775 -13.7933 -9.68354 36.4325 TIMING: 42404500 CPU: 34468.1, 0.00929645/step Wall: 34468.1, 0.00929645/step, 19.6142 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42404500 1864.2432 10543.7826 6960.5044 80.2080 -81826.6343 1006.1552 0.0000 0.0000 24445.8942 -36925.8468 310.6616 -61371.7410 -36753.2465 310.3626 338.8257 343.9548 350696.5658 23.4741 22.9844 WRITING COORDINATES TO DCD FILE AT STEP 42405000 WRITING COORDINATES TO RESTART FILE AT STEP 42405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42405000 -288.292 -254.021 102.868 -254.021 -323.256 -339.031 102.868 -339.031 308.253 GPRESSURE: 42405000 -252.573 -248.861 69.6623 -196.132 -323.704 -344.004 -22.6141 -392.197 387.226 PRESSAVG: 42405000 75.1484 46.6209 -30.1113 46.6209 -61.6847 -8.20579 -30.1113 -8.20579 -9.15159 GPRESSAVG: 42405000 74.4171 47.4538 -28.6509 47.6485 -62.0507 -8.63267 -28.103 -10.222 -7.5217 TIMING: 42405000 CPU: 34472.7, 0.00930319/step Wall: 34472.7, 0.00930319/step, 19.6271 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42405000 1981.5023 10534.2689 6909.2947 88.1599 -81452.1110 861.1287 0.0000 0.0000 24390.5933 -36687.1632 309.9588 -61077.7565 -36519.6341 312.2879 -101.0984 -63.0171 351644.4563 1.4374 1.6149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42405000 PRESSURE: 42405500 94.3703 263.243 -89.7778 263.243 284 344.038 -89.7778 344.038 41.657 GPRESSURE: 42405500 83.856 262.169 -42.3389 257.365 328.851 227.932 -26.6814 205.784 141.93 PRESSAVG: 42405500 13.0346 20.7628 -18.812 20.7628 -36.3918 -22.9248 -18.812 -22.9248 -15.5296 GPRESSAVG: 42405500 12.3892 19.7106 -19.7113 19.31 -33.9741 -24.0537 -17.0312 -21.5694 -16.003 TIMING: 42405500 CPU: 34477.4, 0.00930288/step Wall: 34477.4, 0.00930288/step, 19.6252 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42405500 1903.1082 10438.2709 6910.8008 89.5921 -81740.5533 636.2991 0.0000 0.0000 24607.3429 -37155.1392 312.7133 -61762.4821 -36968.0840 311.1703 140.0093 184.8789 349804.7414 -12.9623 -12.5293 LDB: ============= START OF LOAD BALANCING ============== 34481.7 LDB: ============== END OF LOAD BALANCING =============== 34481.7 LDB: =============== DONE WITH MIGRATION ================ 34481.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34482.1 LDB: Largest compute 3083 load 0.043412 is 13.2% of average load 0.329592 LDB: Average compute 0.011264 is 3.4% of average load 0.329592 LDB: TIME 34482.1 LOAD: AVG 0.329592 MAX 0.358617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34482.1 LOAD: AVG 0.329592 MAX 0.358617 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34482.1 LOAD: AVG 0.329592 MAX 0.346977 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34482.1 LDB: =============== DONE WITH MIGRATION ================ 34482.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42406000 244.361 -207.134 67.3422 -207.134 39.4431 -189.199 67.3422 -189.199 -14.7503 GPRESSURE: 42406000 358.627 -80.7998 105.451 -383.969 93.4551 -44.2895 -58.3479 -30.3789 -127.095 PRESSAVG: 42406000 -17.8493 8.86638 0.105443 8.86638 46.083 -29.996 0.105443 -29.996 5.99009 GPRESSAVG: 42406000 -19.5792 6.86778 0.0700556 8.80294 45.6149 -30.1123 -0.0923212 -30.6658 7.34077 TIMING: 42406000 CPU: 34482.1, 0.00935128/step Wall: 34482.1, 0.00935128/step, 19.726 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42406000 1881.6113 10395.6487 6861.2893 80.3100 -81491.6428 771.7582 0.0000 0.0000 24132.7467 -37368.2786 306.6821 -61501.0253 -37193.1554 309.9034 89.6847 108.3291 350214.7141 11.4079 11.1255 PRESSURE: 42406500 441.882 168.61 30.5654 168.61 -91.0068 79.6028 30.5654 79.6028 551.642 GPRESSURE: 42406500 482.863 116.27 23.8411 227.976 76.7554 100.386 -23.7001 176.274 409.048 PRESSAVG: 42406500 38.0918 62.1024 24.7658 62.1024 -30.9957 -27.9004 24.7658 -27.9004 10.0952 GPRESSAVG: 42406500 39.2598 63.2673 23.1614 63.7876 -30.3054 -29.5834 24.3369 -26.7719 9.63913 TIMING: 42406500 CPU: 34486.7, 0.00925148/step Wall: 34486.7, 0.00925149/step, 19.5142 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42406500 1935.7160 10339.2242 6841.2908 113.6304 -81329.8269 667.9849 0.0000 0.0000 24508.0407 -36923.9400 311.4514 -61431.9806 -36733.1967 310.1909 300.8391 322.8889 349869.5970 5.7304 6.1979 PRESSURE: 42407000 -730.211 331.579 42.6301 331.579 -277.231 -342.971 42.6301 -342.971 -426.943 GPRESSURE: 42407000 -757.271 247.631 73.9674 313.061 -108.298 -334.652 98.5703 -368.341 -447.782 PRESSAVG: 42407000 27.228 59.6538 64.949 59.6538 22.8094 -63.9503 64.949 -63.9503 -29.4991 GPRESSAVG: 42407000 27.3278 56.7645 64.9844 59.2574 21.8847 -63.2573 63.9753 -63.8409 -29.6654 TIMING: 42407000 CPU: 34491.4, 0.0093441/step Wall: 34491.4, 0.0093441/step, 19.7083 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42407000 1873.7667 10353.0816 6851.0905 83.4471 -81299.2312 512.4852 0.0000 0.0000 24460.9318 -37164.4283 310.8527 -61625.3601 -36991.3413 310.8005 -478.1282 -437.7837 350685.1942 6.8461 6.5157 LDB: ============= START OF LOAD BALANCING ============== 34496.6 LDB: ============== END OF LOAD BALANCING =============== 34496.6 LDB: =============== DONE WITH MIGRATION ================ 34496.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34497 LDB: Largest compute 3083 load 0.045143 is 13.7% of average load 0.328696 LDB: Average compute 0.011221 is 3.4% of average load 0.328696 LDB: TIME 34497 LOAD: AVG 0.328696 MAX 0.350978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34497 LOAD: AVG 0.328696 MAX 0.350978 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34497 LOAD: AVG 0.328696 MAX 0.346561 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34497 LDB: =============== DONE WITH MIGRATION ================ 34497 Info: useSync: 1 useProxySync: 0 PRESSURE: 42407500 214.611 48.9625 3.08838 48.9625 214.25 -1.84394 3.08838 -1.84394 58.0417 GPRESSURE: 42407500 252.846 177.547 13.4291 41.0725 303.007 -13.0634 20.2655 -62.4807 26.3713 PRESSAVG: 42407500 69.5313 83.8266 -2.89297 83.8266 -42.2346 -4.63883 -2.89297 -4.63883 -13.3231 GPRESSAVG: 42407500 70.3263 86.1317 -2.12018 84.4586 -41.4869 -5.61628 -3.21824 -4.35879 -14.5431 TIMING: 42407500 CPU: 34496, 0.00929065/step Wall: 34496, 0.00929065/step, 19.5942 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42407500 1886.1937 10244.3885 6851.2188 99.2074 -81636.2162 718.8079 0.0000 0.0000 24374.9031 -37461.4970 309.7594 -61836.4000 -37283.9087 308.6930 162.3007 194.0748 349601.1385 4.6579 4.7654 PRESSURE: 42408000 43.9609 -268.086 -186.032 -268.086 -497.211 96.1063 -186.032 96.1063 -647.419 GPRESSURE: 42408000 -29.2043 -363.135 -163.433 -201.229 -444.377 107.643 -93.3395 77.7363 -560.971 PRESSAVG: 42408000 22.2978 41.1654 31.4697 41.1654 -11.7205 10.1355 31.4697 10.1355 -3.01116 GPRESSAVG: 42408000 21.0611 40.6237 30.876 39.6135 -9.41019 11.8779 31.2727 8.27166 -4.36835 TIMING: 42408000 CPU: 34500.6, 0.0092216/step Wall: 34500.6, 0.0092216/step, 19.4473 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42408000 1912.2160 10435.7799 6893.2977 96.7912 -81533.7544 660.0823 0.0000 0.0000 24428.4788 -37107.1085 310.4403 -61535.5873 -36923.7576 309.7760 -366.8896 -344.8510 349918.6049 2.5220 2.4275 PRESSURE: 42408500 264.727 -24.1605 67.7032 -24.1605 127.623 368.368 67.7032 368.368 -116.103 GPRESSURE: 42408500 315.267 90.122 33.1404 181.165 172.115 546.377 387.142 11.0677 -173.398 PRESSAVG: 42408500 -44.2942 -0.0109928 24.6404 -0.0109927 -26.5253 8.84658 24.6404 8.84658 -11.3237 GPRESSAVG: 42408500 -41.3153 0.672694 25.3267 -0.752949 -28.0132 7.82891 24.2537 8.78803 -10.1044 TIMING: 42408500 CPU: 34505.3, 0.00925551/step Wall: 34505.3, 0.00925551/step, 19.5176 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42408500 1959.9872 10433.6965 6805.5821 88.2355 -81606.1413 616.2135 0.0000 0.0000 24508.9746 -37193.4519 311.4632 -61702.4265 -37012.0149 310.0797 92.0824 104.6613 350261.4148 -27.3811 -26.4776 LDB: ============= START OF LOAD BALANCING ============== 34511.4 LDB: ============== END OF LOAD BALANCING =============== 34511.4 LDB: =============== DONE WITH MIGRATION ================ 34511.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34511.8 LDB: Largest compute 454 load 0.044137 is 13.4% of average load 0.328948 LDB: Average compute 0.011250 is 3.4% of average load 0.328948 LDB: TIME 34511.8 LOAD: AVG 0.328948 MAX 0.351414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34511.8 LOAD: AVG 0.328948 MAX 0.351414 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34511.8 LOAD: AVG 0.328948 MAX 0.346475 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34511.8 LDB: =============== DONE WITH MIGRATION ================ 34511.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42409000 89.4498 -96.6248 264.92 -96.6248 -360.764 304.281 264.92 304.281 -274.498 GPRESSURE: 42409000 10.794 -102.178 316.644 -4.32028 -289.249 241.6 377.58 109.342 -204.526 PRESSAVG: 42409000 -16.4773 -28.951 31.39 -28.951 28.0449 45.0848 31.39 45.0848 -35.8449 GPRESSAVG: 42409000 -15.0045 -30.626 29.3579 -26.4366 27.6298 45.9841 31.1666 46.0037 -35.881 TIMING: 42409000 CPU: 34509.9, 0.009287/step Wall: 34509.9, 0.009287/step, 19.5827 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42409000 1931.2051 10464.0634 6873.8683 84.8531 -81520.1794 698.9635 0.0000 0.0000 24376.9224 -37090.3036 309.7851 -61467.2260 -36917.9787 309.8463 -181.9374 -160.9935 350198.9744 -8.0924 -7.7519 PRESSURE: 42409500 -189.181 63.9253 -7.41005 63.9253 -9.788 -184.514 -7.41005 -184.514 254.937 GPRESSURE: 42409500 -147.688 89.5247 80.5817 197.212 58.326 -59.1225 200.385 -201.689 208.506 PRESSAVG: 42409500 8.68343 -6.79436 105.892 -6.79436 2.70852 13.4572 105.892 13.4572 4.63428 GPRESSAVG: 42409500 8.57607 -8.71158 106.576 -7.30667 4.53206 12.6448 105.303 14.1333 4.23877 TIMING: 42409500 CPU: 34514.5, 0.00925557/step Wall: 34514.5, 0.00925557/step, 19.5151 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42409500 1921.5468 10644.4839 6823.9954 89.3030 -81414.0554 647.4870 0.0000 0.0000 24359.6097 -36927.6294 309.5651 -61287.2392 -36759.0399 310.9157 18.6558 39.7147 351366.4417 5.3421 5.7823 WRITING COORDINATES TO DCD FILE AT STEP 42410000 WRITING COORDINATES TO RESTART FILE AT STEP 42410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42410000 82.547 -206.226 -218.127 -206.226 -35.1542 -135.674 -218.127 -135.674 244.451 GPRESSURE: 42410000 76.3118 -31.6666 -294.596 -197.131 94.0247 -11.8641 -213.021 -329.008 214.243 PRESSAVG: 42410000 -23.7789 -4.91936 40.4592 -4.91936 24.277 -0.284576 40.4592 -0.284576 25.6347 GPRESSAVG: 42410000 -25.0675 -5.37629 39.2193 -6.91997 24.8227 0.163904 40.5126 -1.60272 26.4197 TIMING: 42410000 CPU: 34519.2, 0.00932198/step Wall: 34519.2, 0.00932198/step, 19.6538 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42410000 1898.1380 10411.2345 6854.1404 94.7776 -81314.0372 713.5112 0.0000 0.0000 24544.4243 -36797.8112 311.9137 -61342.2355 -36615.8617 310.8415 97.2811 128.1930 351749.9540 8.7110 8.7250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42410000 PRESSURE: 42410500 -83.5091 140.389 -32.492 140.389 166.443 -215.344 -32.492 -215.344 -417.056 GPRESSURE: 42410500 100.169 202.427 10.6541 89.4641 -68.3349 -208.895 -38.808 -180.92 -307.083 PRESSAVG: 42410500 -49.0399 -44.101 -9.37714 -44.101 72.5139 -17.7278 -9.37714 -17.7278 -6.82106 GPRESSAVG: 42410500 -48.9016 -43.8302 -10.2307 -43.924 71.8723 -16.0949 -9.56974 -16.7635 -7.70513 TIMING: 42410500 CPU: 34523.8, 0.00930936/step Wall: 34523.8, 0.00930936/step, 19.6259 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42410500 1933.1479 10527.4758 6838.5601 88.4145 -81375.5383 713.6820 0.0000 0.0000 24428.8687 -36845.3892 310.4452 -61274.2580 -36669.2272 311.4530 -111.3740 -91.7496 349546.6876 5.5510 5.0885 LDB: ============= START OF LOAD BALANCING ============== 34526.3 LDB: ============== END OF LOAD BALANCING =============== 34526.3 LDB: =============== DONE WITH MIGRATION ================ 34526.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34526.7 LDB: Largest compute 3084 load 0.040763 is 12.4% of average load 0.329125 LDB: Average compute 0.011235 is 3.4% of average load 0.329125 LDB: TIME 34526.7 LOAD: AVG 0.329125 MAX 0.358723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34526.7 LOAD: AVG 0.329125 MAX 0.358723 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34526.7 LOAD: AVG 0.329125 MAX 0.346698 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34526.7 LDB: =============== DONE WITH MIGRATION ================ 34526.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42411000 -40.9933 -131.424 119.555 -131.424 390.097 -116.263 119.555 -116.263 -14.9686 GPRESSURE: 42411000 38.0722 -99.7754 196.065 -128.715 407.208 -209.271 90.7597 117.036 16.8846 PRESSAVG: 42411000 -61.6262 -26.7304 4.57958 -26.7304 45.348 6.32758 4.57958 6.32758 14.8041 GPRESSAVG: 42411000 -61.4441 -25.884 5.23382 -25.9462 46.1293 7.00578 5.51066 6.53294 15.0677 TIMING: 42411000 CPU: 34528.5, 0.00930256/step Wall: 34528.5, 0.00930256/step, 19.6103 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42411000 1892.1357 10474.1923 6856.4815 84.3476 -81004.5970 448.9111 0.0000 0.0000 24410.0872 -36838.4417 310.2066 -61248.5289 -36661.2995 311.3978 111.3783 154.0548 351451.5247 -0.4914 -0.0824 PRESSURE: 42411500 82.1026 184.042 309.979 184.042 -182.986 35.6363 309.979 35.6363 -139.693 GPRESSURE: 42411500 184.482 348.321 254.274 174.98 -154.816 -133.331 313.894 79.0662 -199.36 PRESSAVG: 42411500 -45.6676 -18.4955 17.9698 -18.4955 127.132 26.4617 17.9698 26.4617 -0.224959 GPRESSAVG: 42411500 -45.3823 -17.205 18.2006 -18.7079 125.884 26.8008 19.2507 25.9332 0.0868702 TIMING: 42411500 CPU: 34533.1, 0.00923193/step Wall: 34533.1, 0.00923193/step, 19.4601 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42411500 1964.3203 10412.3122 6914.4423 88.3031 -81467.9666 693.5907 0.0000 0.0000 24435.0401 -36959.9580 310.5237 -61394.9981 -36790.6450 311.7814 -80.1920 -56.5645 349185.5034 27.0799 26.8627 PRESSURE: 42412000 284.992 -47.3392 195.233 -47.3392 584.463 -47.5851 195.233 -47.5851 -228.482 GPRESSURE: 42412000 236.899 55.99 21.94 -42.7834 557.948 -94.6058 131.304 124.594 -113.916 PRESSAVG: 42412000 -15.2843 -18.7755 55.0155 -18.7755 39.1644 -21.7451 55.0155 -21.7451 -26.5779 GPRESSAVG: 42412000 -14.9995 -20.8376 53.3072 -19.0769 39.6398 -20.0496 57.5033 -22.4578 -25.9595 TIMING: 42412000 CPU: 34537.7, 0.00925051/step Wall: 34537.7, 0.00925051/step, 19.498 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42412000 1901.7889 10348.5191 6873.5687 88.8292 -81171.1874 500.5594 0.0000 0.0000 24505.4986 -36952.4236 311.4191 -61457.9221 -36776.4966 311.2641 213.6575 226.9771 350291.6617 -0.8992 -0.4397 LDB: ============= START OF LOAD BALANCING ============== 34541.1 LDB: ============== END OF LOAD BALANCING =============== 34541.1 LDB: =============== DONE WITH MIGRATION ================ 34541.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34541.5 LDB: Largest compute 454 load 0.042584 is 12.9% of average load 0.330056 LDB: Average compute 0.011235 is 3.4% of average load 0.330056 LDB: TIME 34541.5 LOAD: AVG 0.330056 MAX 0.357222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34541.5 LOAD: AVG 0.330056 MAX 0.357222 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34541.5 LOAD: AVG 0.330056 MAX 0.347764 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34541.5 LDB: =============== DONE WITH MIGRATION ================ 34541.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42412500 403.586 -41.2769 69.5914 -41.2769 230.695 -68.2162 69.5914 -68.2162 89.7751 GPRESSURE: 42412500 346.02 122.209 162.66 -89.149 225.899 -271.996 333.803 113.843 215.175 PRESSAVG: 42412500 -8.59462 -66.231 23.4228 -66.231 53.2915 -34.9586 23.4228 -34.9586 24.1033 GPRESSAVG: 42412500 -9.60279 -67.029 24.3803 -67.2232 54.6734 -34.9462 22.8674 -32.4442 24.8657 TIMING: 42412500 CPU: 34542.4, 0.0092518/step Wall: 34542.4, 0.0092518/step, 19.4994 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42412500 1902.3465 10334.3153 6884.4680 104.1656 -81333.4397 625.7025 0.0000 0.0000 24442.3640 -37040.0779 310.6167 -61482.4418 -36871.0721 310.5126 241.3519 262.3646 350575.8398 22.9334 23.3121 PRESSURE: 42413000 -227.721 -278.473 567.177 -278.473 -402.334 284.214 567.177 284.214 40.7863 GPRESSURE: 42413000 -150.054 -31.2099 517.851 -77.0895 -268.982 250.288 442.58 137.929 4.7863 PRESSAVG: 42413000 -11.477 -32.9692 -32.4812 -32.9692 17.9919 29.1644 -32.4812 29.1644 15.1597 GPRESSAVG: 42413000 -13.4168 -32.3372 -31.7474 -32.3952 19.9348 30.3963 -32.0276 28.1249 16.3838 TIMING: 42413000 CPU: 34547, 0.0092401/step Wall: 34547, 0.0092401/step, 19.4735 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42413000 1902.0876 10492.7853 6904.5835 96.2825 -81273.9812 547.4602 0.0000 0.0000 24457.4542 -36873.3279 310.8085 -61330.7821 -36687.9227 310.7523 -196.4231 -138.0832 351691.7576 7.2249 7.6340 PRESSURE: 42413500 54.8715 -131.55 62.3284 -131.55 111.4 70.3327 62.3284 70.3327 78.4074 GPRESSURE: 42413500 92.719 -183.639 125.411 -246.754 28.7378 83.3618 -41.7519 -113.719 162.903 PRESSAVG: 42413500 0.505394 51.2712 8.52718 51.2712 -5.84771 -21.5297 8.52718 -21.5297 -29.6694 GPRESSAVG: 42413500 0.356881 49.9749 7.12307 51.1527 -8.36793 -21.462 8.32971 -19.477 -27.922 TIMING: 42413500 CPU: 34551.6, 0.00925506/step Wall: 34551.6, 0.00925506/step, 19.5037 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42413500 1937.8114 10436.1134 6917.1905 82.9508 -81217.2103 590.5290 0.0000 0.0000 24557.8279 -36694.7873 312.0841 -61252.6152 -36503.2388 312.1890 81.5596 94.7865 350023.4096 -11.6706 -11.9777 LDB: ============= START OF LOAD BALANCING ============== 34555.9 LDB: ============== END OF LOAD BALANCING =============== 34555.9 LDB: =============== DONE WITH MIGRATION ================ 34555.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34556.3 LDB: Largest compute 3084 load 0.043137 is 13.1% of average load 0.328936 LDB: Average compute 0.011224 is 3.4% of average load 0.328936 LDB: TIME 34556.3 LOAD: AVG 0.328936 MAX 0.351809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34556.3 LOAD: AVG 0.328936 MAX 0.351809 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34556.3 LOAD: AVG 0.328936 MAX 0.346714 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34556.3 LDB: =============== DONE WITH MIGRATION ================ 34556.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42414000 493.561 98.4904 -111.313 98.4904 48.9584 -70.3582 -111.313 -70.3582 -464.521 GPRESSURE: 42414000 456.122 15.5438 -131.203 220.897 44.0991 17.7765 -15.3618 -260.852 -388.694 PRESSAVG: 42414000 -22.6617 22.7375 -40.5091 22.7375 15.5248 11.0121 -40.5091 11.0121 5.80232 GPRESSAVG: 42414000 -22.4755 23.1469 -40.9378 22.5117 16.1185 10.649 -41.072 11.3863 6.8097 TIMING: 42414000 CPU: 34556.2, 0.00925586/step Wall: 34556.2, 0.00925586/step, 19.5042 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42414000 1949.7668 10349.8870 6878.7048 96.2401 -81224.7782 653.4976 0.0000 0.0000 24450.3932 -36846.2888 310.7188 -61296.6820 -36662.2027 311.3257 25.9997 37.1756 350676.8417 -0.4449 0.1509 PRESSURE: 42414500 38.313 -64.9475 -387.37 -64.9475 309.832 -152.786 -387.37 -152.786 -466.376 GPRESSURE: 42414500 50.092 -18.8775 -522.795 171.256 314.84 -111.165 -353.613 -198.146 -386.39 PRESSAVG: 42414500 -17.1296 91.7075 -11.5389 91.7075 36.8534 -20.3343 -11.5389 -20.3343 -15.5327 GPRESSAVG: 42414500 -18.892 92.3014 -10.9761 94.1046 36.8658 -18.4764 -9.65918 -19.1068 -15.6579 TIMING: 42414500 CPU: 34560.9, 0.00923695/step Wall: 34560.9, 0.00923695/step, 19.463 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42414500 1905.3674 10506.9853 6866.2880 81.7801 -81230.6842 550.4418 0.0000 0.0000 24428.8184 -36891.0032 310.4446 -61319.8216 -36716.7413 311.1939 -39.4103 -7.1526 351529.8429 1.3970 0.7720 WRITING COORDINATES TO DCD FILE AT STEP 42415000 WRITING COORDINATES TO RESTART FILE AT STEP 42415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42415000 -233.068 -279.56 -307.173 -279.56 218.635 -89.0461 -307.173 -89.0461 357.985 GPRESSURE: 42415000 -244.456 -236.599 -298.002 -123.957 275.934 -11.6957 -229.449 -25.7113 379.184 PRESSAVG: 42415000 27.2368 43.8464 -37.3661 43.8464 -71.4112 -60.1241 -37.3661 -60.1241 17.522 GPRESSAVG: 42415000 26.4429 46.3512 -36.7845 43.2868 -71.2393 -62.6944 -37.8948 -60.0059 15.5932 TIMING: 42415000 CPU: 34565.5, 0.00923414/step Wall: 34565.5, 0.00923413/step, 19.4558 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42415000 1870.9389 10383.5082 6946.9438 93.2566 -81324.9406 572.5965 0.0000 0.0000 24636.5654 -36821.1312 313.0847 -61457.6966 -36645.1393 310.7463 114.5171 136.8875 350563.3874 -8.8841 -9.7344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42415000 LDB: ============= START OF LOAD BALANCING ============== 34570.7 LDB: ============== END OF LOAD BALANCING =============== 34570.7 LDB: =============== DONE WITH MIGRATION ================ 34570.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34571.1 LDB: Largest compute 798 load 0.042105 is 12.8% of average load 0.329309 LDB: Average compute 0.011234 is 3.4% of average load 0.329309 LDB: TIME 34571.1 LOAD: AVG 0.329309 MAX 0.357721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34571.1 LOAD: AVG 0.329309 MAX 0.357721 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34571.1 LOAD: AVG 0.329309 MAX 0.346557 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34571.1 LDB: =============== DONE WITH MIGRATION ================ 34571.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42415500 -104.128 35.9941 366.351 35.9941 -233.395 -161.376 366.351 -161.376 127.738 GPRESSURE: 42415500 -47.7407 -147.974 274.902 28.4674 -195.833 -112.654 239.132 -150.005 66.2881 PRESSAVG: 42415500 17.6904 43.204 4.97914 43.204 -17.4359 -7.05872 4.97914 -7.05872 7.93019 GPRESSAVG: 42415500 17.2026 44.16 3.68302 44.2463 -17.6322 -7.01213 7.33295 -7.26393 10.0426 TIMING: 42415500 CPU: 34570.1, 0.00931775/step Wall: 34570.1, 0.00931775/step, 19.6307 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42415500 1953.3142 10340.8865 6874.8117 88.8025 -81238.6220 600.3175 0.0000 0.0000 24532.2764 -36848.2131 311.7594 -61380.4895 -36669.8293 312.5026 -69.9285 -59.0953 351942.3680 2.7282 3.2043 PRESSURE: 42416000 202.635 -120.404 165.503 -120.404 413.744 217.382 165.503 217.382 -377.584 GPRESSURE: 42416000 165.878 -251.14 193.509 -41.33 498.608 178.977 73.9793 30.3448 -290.253 PRESSAVG: 42416000 -13.1477 21.9522 48.1508 21.9522 52.316 19.4271 48.1508 19.4271 6.68036 GPRESSAVG: 42416000 -15.4573 23.203 49.4197 21.4942 53.0071 18.5943 46.2082 16.9111 7.02369 TIMING: 42416000 CPU: 34574.7, 0.00921424/step Wall: 34574.7, 0.00921424/step, 19.4113 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42416000 1823.6251 10420.3917 6875.0137 88.0186 -81433.2580 689.5148 0.0000 0.0000 24299.0402 -37237.6538 308.7954 -61536.6940 -37064.2774 310.3756 79.5982 124.7442 351071.4890 15.2829 14.8578 PRESSURE: 42416500 57.7251 165.202 -210.333 165.202 -0.667054 208.775 -210.333 208.775 -262.745 GPRESSURE: 42416500 90.7617 197.871 -194.081 213.038 57.0241 161.414 -156.741 265.35 -309.547 PRESSAVG: 42416500 -1.62195 -39.0652 -27.6568 -39.0652 21.7986 -75.0934 -27.6568 -75.0934 26.2257 GPRESSAVG: 42416500 -1.82033 -41.4322 -28.2193 -38.2122 22.8105 -76.2314 -25.3778 -73.0813 27.1773 TIMING: 42416500 CPU: 34579.4, 0.00922302/step Wall: 34579.4, 0.00922302/step, 19.4285 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42416500 1841.0888 10378.4969 6890.0998 81.8626 -81305.0395 633.7715 0.0000 0.0000 24253.0478 -37226.6721 308.2109 -61479.7200 -37048.0988 309.9720 -68.5623 -53.9203 350234.7723 15.4675 16.0558 LDB: ============= START OF LOAD BALANCING ============== 34585.5 LDB: ============== END OF LOAD BALANCING =============== 34585.5 LDB: =============== DONE WITH MIGRATION ================ 34585.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34585.9 LDB: Largest compute 3084 load 0.041698 is 12.7% of average load 0.328639 LDB: Average compute 0.011208 is 3.4% of average load 0.328639 LDB: TIME 34585.9 LOAD: AVG 0.328639 MAX 0.365081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34585.9 LOAD: AVG 0.328639 MAX 0.365081 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34585.9 LOAD: AVG 0.328639 MAX 0.345386 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34585.9 LDB: =============== DONE WITH MIGRATION ================ 34585.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42417000 -179.772 49.9528 -62.6205 49.9528 -107.235 -143.181 -62.6205 -143.181 -316.836 GPRESSURE: 42417000 -93.3572 100.958 -90.2106 90.3096 -98.15 -92.6517 -68.4546 -225.326 -388.985 PRESSAVG: 42417000 1.51922 41.1534 -30.5329 41.1534 53.2902 -45.8742 -30.5329 -45.8742 -5.60567 GPRESSAVG: 42417000 0.116483 41.0567 -29.3763 40.1074 53.9038 -44.0117 -31.7193 -46.552 -5.5137 TIMING: 42417000 CPU: 34584, 0.00926097/step Wall: 34584, 0.00926097/step, 19.5072 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42417000 1924.4133 10449.9713 6878.1959 103.3734 -81306.9323 518.8437 0.0000 0.0000 24194.7323 -37237.4023 307.4698 -61432.1346 -37050.9429 309.5769 -201.2811 -193.4973 350974.0717 16.4012 16.1689 PRESSURE: 42417500 521.955 -54.2182 12.8732 -54.2182 111.724 -324.64 12.8732 -324.64 -529.938 GPRESSURE: 42417500 340.514 -61.2444 -34.8357 -144.373 155.025 -219.239 1.14579 -108.313 -316.873 PRESSAVG: 42417500 0.452347 -33.467 1.52868 -33.467 -6.80751 -101.048 1.52868 -101.048 -7.47541 GPRESSAVG: 42417500 1.88741 -33.0882 2.24669 -34.8144 -8.28572 -101.756 1.31438 -101.717 -7.25644 TIMING: 42417500 CPU: 34588.6, 0.0093371/step Wall: 34588.6, 0.0093371/step, 19.6663 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42417500 1886.9580 10392.3433 6892.5280 84.2273 -81615.9586 896.6980 0.0000 0.0000 24378.4154 -37084.7887 309.8041 -61463.2041 -36918.0028 310.1427 34.5805 59.5556 351253.2245 -4.6102 -4.5516 PRESSURE: 42418000 -235.23 68.6427 277.587 68.6427 10.534 -327.617 277.587 -327.617 -10.361 GPRESSURE: 42418000 -97.9099 -28.1358 192.869 96.9966 -136.625 -209.158 206.721 -251.59 7.91145 PRESSAVG: 42418000 20.7356 -26.6305 26.6474 -26.6305 -13.5633 -44.4378 26.6474 -44.4378 7.0452 GPRESSAVG: 42418000 19.9013 -24.7038 24.572 -26.7828 -13.8894 -44.07 27.065 -44.4253 7.73236 TIMING: 42418000 CPU: 34593.3, 0.00931547/step Wall: 34593.3, 0.00931547/step, 19.6194 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42418000 1944.9649 10278.0861 6869.6239 80.4631 -81387.6785 707.8577 0.0000 0.0000 24424.7021 -37081.9807 310.3923 -61506.6828 -36895.1266 309.8185 -78.3522 -75.5410 350855.2029 4.7392 4.5814 PRESSURE: 42418500 116.987 347.415 1.63295 347.415 -765.323 65.8356 1.63295 65.8356 -172.359 GPRESSURE: 42418500 239.888 416.091 133.728 365.508 -639.171 -5.90388 -30.9292 47.3635 -306.912 PRESSAVG: 42418500 -25.9452 21.8925 5.9588 21.8925 -7.74197 -75.6511 5.9588 -75.6511 -18.3908 GPRESSAVG: 42418500 -27.1847 20.5382 4.83606 24.1347 -7.6211 -76.7763 4.23529 -75.1139 -18.5478 TIMING: 42418500 CPU: 34598, 0.00936791/step Wall: 34598, 0.00936791/step, 19.7286 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42418500 1901.2762 10421.9983 6830.9485 91.5082 -81170.6101 680.3026 0.0000 0.0000 24520.3285 -36724.2478 311.6075 -61244.5763 -36549.1737 309.9081 -273.5649 -235.3985 350530.8625 -17.3593 -17.7845 LDB: ============= START OF LOAD BALANCING ============== 34600.5 LDB: ============== END OF LOAD BALANCING =============== 34600.5 LDB: =============== DONE WITH MIGRATION ================ 34600.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34600.8 LDB: Largest compute 454 load 0.045819 is 13.9% of average load 0.329883 LDB: Average compute 0.011245 is 3.4% of average load 0.329883 LDB: TIME 34600.8 LOAD: AVG 0.329883 MAX 0.357157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34600.8 LOAD: AVG 0.329883 MAX 0.357157 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34600.8 LOAD: AVG 0.329883 MAX 0.347454 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34600.8 LDB: =============== DONE WITH MIGRATION ================ 34600.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42419000 -901.403 -20.3135 39.0381 -20.3135 -312.04 95.0035 39.0381 95.0035 -381.028 GPRESSURE: 42419000 -830.862 -156.335 95.8744 22.3887 -324.893 -5.20598 92.7702 240.611 -365.872 PRESSAVG: 42419000 -44.0943 57.6385 -18.0908 57.6385 -7.4618 -63.2016 -18.0908 -63.2016 14.3675 GPRESSAVG: 42419000 -44.5318 57.795 -18.1649 59.3552 -5.34738 -65.9639 -19.7454 -63.5841 15.5045 TIMING: 42419000 CPU: 34602.6, 0.00929266/step Wall: 34602.6, 0.00929266/step, 19.5688 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42419000 1925.7436 10489.6639 6918.5987 84.9080 -81463.6484 599.1829 0.0000 0.0000 24602.4475 -36843.1037 312.6511 -61445.5512 -36661.6210 311.4884 -531.4904 -507.2092 350970.6672 -12.3962 -11.4582 PRESSURE: 42419500 174.63 -247.545 85.5472 -247.545 -35.9451 98.6852 85.5472 98.6852 -186.315 GPRESSURE: 42419500 121.069 -152.428 4.0159 -269.407 128.667 78.1937 134.095 55.1338 -264.011 PRESSAVG: 42419500 -82.5651 -0.787267 -6.43388 -0.787267 35.7166 60.1978 -6.43388 60.1978 11.8109 GPRESSAVG: 42419500 -81.9029 0.724838 -7.98655 -1.53339 34.2307 60.4066 -6.65325 57.2434 11.1604 TIMING: 42419500 CPU: 34607.3, 0.00933753/step Wall: 34607.3, 0.00933753/step, 19.662 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42419500 1912.0009 10292.6554 6886.0472 96.6683 -81318.5659 666.8885 0.0000 0.0000 24533.2813 -36931.0243 311.7721 -61464.3056 -36748.6336 310.4029 -15.8768 -4.7581 349402.5142 -11.6792 -12.1706 WRITING COORDINATES TO DCD FILE AT STEP 42420000 WRITING COORDINATES TO RESTART FILE AT STEP 42420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42420000 -156.908 52.6323 178.809 52.6323 511.443 -88.3405 178.809 -88.3405 732.566 GPRESSURE: 42420000 -150.07 -20.7092 137.835 128.424 496.682 64.8661 132.32 74.6839 683.738 PRESSAVG: 42420000 -7.04307 45.9506 -23.7352 45.9506 37.1965 -11.1537 -23.7352 -11.1537 9.91955 GPRESSAVG: 42420000 -4.84516 44.8741 -20.0601 45.7699 38.8155 -13.2704 -23.9725 -8.8812 7.69814 TIMING: 42420000 CPU: 34612.1, 0.00951025/step Wall: 34612.1, 0.00951025/step, 20.0244 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42420000 1804.0700 10555.8516 6892.8821 98.7949 -81523.8500 769.9790 0.0000 0.0000 24326.6341 -37075.6382 309.1460 -61402.2723 -36889.2574 310.9801 362.3668 343.4500 350438.8487 13.3577 13.8895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42420000 LDB: ============= START OF LOAD BALANCING ============== 34615.4 LDB: ============== END OF LOAD BALANCING =============== 34615.4 LDB: =============== DONE WITH MIGRATION ================ 34615.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34615.8 LDB: Largest compute 3083 load 0.044576 is 13.5% of average load 0.329931 LDB: Average compute 0.011249 is 3.4% of average load 0.329931 LDB: TIME 34615.8 LOAD: AVG 0.329931 MAX 0.352843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34615.8 LOAD: AVG 0.329931 MAX 0.352843 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34615.8 LOAD: AVG 0.329931 MAX 0.347818 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34615.8 LDB: =============== DONE WITH MIGRATION ================ 34615.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42420500 -575.667 68.0066 20.3998 68.0066 -210.499 -134.754 20.3998 -134.754 -130.647 GPRESSURE: 42420500 -431.025 60.7254 67.1691 37.1595 -343.086 -123.403 -82.3525 -297.387 -116.198 PRESSAVG: 42420500 -63.686 52.1195 -116.58 52.1195 41.0813 -42.7681 -116.58 -42.7681 16.4324 GPRESSAVG: 42420500 -63.218 53.2049 -117.965 50.6201 41.342 -42.2844 -114.417 -42.2474 15.1414 TIMING: 42420500 CPU: 34616.7, 0.00929476/step Wall: 34616.7, 0.00929475/step, 19.5693 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42420500 1985.6984 10475.1592 6909.6882 83.2497 -81510.4932 631.6345 0.0000 0.0000 24403.7899 -37021.2735 310.1265 -61425.0633 -36841.2150 310.1779 -305.6044 -296.7695 350476.8766 -2.0574 -2.2449 PRESSURE: 42421000 -461.014 -132.716 -43.1711 -132.716 -636.141 365.959 -43.1711 365.959 -497.977 GPRESSURE: 42421000 -447.45 -116.172 55.5214 -185.707 -725.335 369.373 50.049 351.859 -393.417 PRESSAVG: 42421000 -53.5363 11.1095 -30.8046 11.1095 87.0846 -57.2622 -30.8046 -57.2622 10.6228 GPRESSAVG: 42421000 -52.9274 13.0952 -32.6116 10.919 85.2425 -56.1424 -30.9109 -57.7848 10.3848 TIMING: 42421000 CPU: 34621.3, 0.00924084/step Wall: 34621.3, 0.00924085/step, 19.4546 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42421000 1930.9106 10543.8486 6949.9614 96.5181 -81404.6139 436.2389 0.0000 0.0000 24409.8102 -37037.3260 310.2030 -61447.1362 -36859.2705 310.3701 -531.7106 -522.0676 349696.4189 14.7237 14.2333 PRESSURE: 42421500 -448.75 31.3482 3.29927 31.3482 -475.412 -89.7723 3.29927 -89.7723 170.841 GPRESSURE: 42421500 -417.401 -110.289 -102.07 -93.5358 -449.083 -187.392 -150.317 54.1387 133.762 PRESSAVG: 42421500 11.7978 35.1779 -43.9427 35.1779 25.4735 -10.0872 -43.9427 -10.0872 27.3627 GPRESSAVG: 42421500 11.4182 34.567 -43.5641 34.4065 25.3243 -9.58416 -45.4522 -9.08754 27.5584 TIMING: 42421500 CPU: 34626, 0.00933713/step Wall: 34626, 0.00933713/step, 19.6559 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42421500 1862.4414 10442.4225 6890.6405 85.1497 -81299.0912 332.2698 0.0000 0.0000 24450.6015 -37235.5658 310.7214 -61686.1673 -37051.5635 310.7406 -251.1073 -244.2407 349484.3558 21.5447 21.4337 LDB: ============= START OF LOAD BALANCING ============== 34630.3 LDB: ============== END OF LOAD BALANCING =============== 34630.3 LDB: =============== DONE WITH MIGRATION ================ 34630.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34630.7 LDB: Largest compute 3083 load 0.042581 is 12.9% of average load 0.329924 LDB: Average compute 0.011265 is 3.4% of average load 0.329924 LDB: TIME 34630.7 LOAD: AVG 0.329924 MAX 0.352234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34630.7 LOAD: AVG 0.329924 MAX 0.352234 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34630.7 LOAD: AVG 0.329924 MAX 0.347225 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34630.7 LDB: =============== DONE WITH MIGRATION ================ 34630.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42422000 358.857 143.362 178.113 143.362 308.191 -193.204 178.113 -193.204 275.223 GPRESSURE: 42422000 413.539 67.2257 146.504 372.702 253.198 -232.192 72.6454 -68.8012 315.113 PRESSAVG: 42422000 -32.8009 63.3007 -7.80414 63.3007 -2.16471 -21.8241 -7.80414 -21.8241 1.94248 GPRESSAVG: 42422000 -34.9884 63.1437 -8.85682 62.1042 -1.2433 -23.441 -5.73871 -21.2051 1.62279 TIMING: 42422000 CPU: 34630.7, 0.00935004/step Wall: 34630.7, 0.00935004/step, 19.6818 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42422000 1876.2243 10458.2083 6866.3914 83.5042 -81524.0409 744.5669 0.0000 0.0000 24380.6494 -37114.4963 309.8325 -61495.1457 -36926.4940 309.9487 314.0902 327.2833 349272.1758 -11.0077 -11.5363 PRESSURE: 42422500 -192.401 85.454 111.194 85.454 -17.7706 -86.4638 111.194 -86.4638 26.6218 GPRESSURE: 42422500 -216.144 125.835 206.83 168.637 -45.6275 -109.448 170.851 -211.669 146.57 PRESSAVG: 42422500 -13.6922 85.9911 -63.0601 85.9911 6.68221 -16.1563 -63.0601 -16.1563 16.4123 GPRESSAVG: 42422500 -15.4294 86.1511 -60.3091 85.2986 7.16058 -14.7886 -62.6898 -15.9875 16.7135 TIMING: 42422500 CPU: 34635.3, 0.00924786/step Wall: 34635.3, 0.00924786/step, 19.4655 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42422500 1938.4669 10450.7076 6889.1016 90.1779 -80925.7046 256.9139 0.0000 0.0000 24307.3217 -36993.0151 308.9006 -61300.3368 -36812.7887 309.6393 -61.1833 -38.4004 349316.2209 3.1341 2.8149 PRESSURE: 42423000 -473.678 -191.011 298.673 -191.011 -955.89 282.818 298.673 282.818 434.011 GPRESSURE: 42423000 -420.721 -134.72 298.854 -122.751 -981.522 222.466 405.877 134.638 429.024 PRESSAVG: 42423000 -31.3813 37.7821 -28.5979 37.7821 83.2422 -8.31037 -28.5979 -8.31037 -17.5539 GPRESSAVG: 42423000 -30.6794 37.8184 -29.3015 39.2713 81.5001 -8.25724 -26.6055 -9.28564 -18.2296 TIMING: 42423000 CPU: 34639.9, 0.00921026/step Wall: 34639.9, 0.00921026/step, 19.385 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42423000 1864.9127 10495.3824 6850.8180 82.6441 -81098.8600 417.0542 0.0000 0.0000 24424.8561 -36963.1924 310.3942 -61388.0486 -36800.3304 310.1619 -331.8525 -324.4067 351236.9180 11.4357 10.8637 LDB: ============= START OF LOAD BALANCING ============== 34645.1 LDB: ============== END OF LOAD BALANCING =============== 34645.1 LDB: =============== DONE WITH MIGRATION ================ 34645.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34645.5 LDB: Largest compute 3083 load 0.042676 is 12.9% of average load 0.330468 LDB: Average compute 0.011252 is 3.4% of average load 0.330468 LDB: TIME 34645.5 LOAD: AVG 0.330468 MAX 0.364319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34645.5 LOAD: AVG 0.330468 MAX 0.364319 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34645.5 LOAD: AVG 0.330468 MAX 0.348359 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34645.5 LDB: =============== DONE WITH MIGRATION ================ 34645.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42423500 -210.569 -127.103 -369.079 -127.103 -328.322 84.7098 -369.079 84.7098 -252.043 GPRESSURE: 42423500 -234.099 -175.214 -457.613 -10.4062 -375.371 243.973 -290.542 -10.9412 -195.914 PRESSAVG: 42423500 11.4163 27.9164 -10.5562 27.9164 -20.3728 -14.6262 -10.5562 -14.6262 6.96541 GPRESSAVG: 42423500 11.4864 27.7236 -11.3321 28.857 -19.4085 -16.2642 -8.60622 -17.1025 8.26123 TIMING: 42423500 CPU: 34644.6, 0.00931527/step Wall: 34644.6, 0.00931527/step, 19.6048 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42423500 1940.5300 10416.9324 6855.4820 79.0640 -81341.9063 671.3085 0.0000 0.0000 24466.2294 -36912.3599 310.9200 -61378.5892 -36737.6105 311.1297 -263.6445 -268.4613 351123.0979 -0.6637 0.1131 PRESSURE: 42424000 316.997 91.289 54.801 91.289 88.5779 -309.752 54.801 -309.752 -198.567 GPRESSURE: 42424000 295.68 237.993 128.551 -29.3371 58.3228 -341.189 -150.402 -208.892 -115.441 PRESSAVG: 42424000 106.406 30.9067 -49.3534 30.9067 -68.5998 -9.8633 -49.3534 -9.8633 -3.62208 GPRESSAVG: 42424000 106.071 30.9968 -48.5764 30.2257 -66.7794 -8.30165 -48.2282 -9.29483 -2.88 TIMING: 42424000 CPU: 34649.2, 0.00922396/step Wall: 34649.2, 0.00922396/step, 19.4113 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42424000 1887.2955 10496.3809 6858.7212 85.6239 -81283.0629 538.7303 0.0000 0.0000 24487.7171 -36928.5940 311.1931 -61416.3111 -36749.9126 310.1343 69.0026 79.5207 350116.2809 11.3948 12.1371 PRESSURE: 42424500 105.881 -90.1209 13.6046 -90.1209 -11.666 -1.66836 13.6046 -1.66836 791.537 GPRESSURE: 42424500 215.212 -145.988 91.1237 -182.969 -25.0929 -54.9984 -30.1535 54.7328 749.99 PRESSAVG: 42424500 0.747164 41.4952 20.3025 41.4952 -71.1323 19.3994 20.3025 19.3994 38.4114 GPRESSAVG: 42424500 -0.433108 37.949 21.427 42.1316 -72.6309 19.7499 19.5048 17.5134 36.9344 TIMING: 42424500 CPU: 34653.8, 0.00920883/step Wall: 34653.8, 0.00920883/step, 19.3782 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42424500 1870.1331 10443.0618 6871.2709 83.8284 -81340.2284 704.9570 0.0000 0.0000 24514.3114 -36852.6656 311.5311 -61366.9770 -36669.3629 311.5372 295.2505 313.3697 350848.7386 -10.6579 -12.0432 LDB: ============= START OF LOAD BALANCING ============== 34659.9 LDB: ============== END OF LOAD BALANCING =============== 34659.9 LDB: =============== DONE WITH MIGRATION ================ 34659.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34660.3 LDB: Largest compute 3084 load 0.045087 is 13.7% of average load 0.329717 LDB: Average compute 0.011239 is 3.4% of average load 0.329717 LDB: TIME 34660.3 LOAD: AVG 0.329717 MAX 0.363883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34660.3 LOAD: AVG 0.329717 MAX 0.363883 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34660.3 LOAD: AVG 0.329717 MAX 0.347377 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34660.3 LDB: =============== DONE WITH MIGRATION ================ 34660.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42425000 WRITING COORDINATES TO RESTART FILE AT STEP 42425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42425000 -641.229 -184.092 -91.194 -184.092 -564.093 48.3175 -91.194 48.3175 -4.51537 GPRESSURE: 42425000 -558.142 53.1078 -26.9154 -183.048 -534.384 215.416 44.6084 51.3652 -46.9638 PRESSAVG: 42425000 32.8754 8.4861 18.3516 8.4861 -72.6891 28.897 18.3516 28.897 -24.3814 GPRESSAVG: 42425000 33.8113 10.9513 15.1716 8.68328 -71.1926 29.1465 17.897 30.8531 -24.724 TIMING: 42425000 CPU: 34658.5, 0.00936951/step Wall: 34658.5, 0.00936951/step, 19.715 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42425000 1923.0786 10412.9932 6889.8599 80.3969 -81103.0388 356.2533 0.0000 0.0000 24334.6525 -37105.8046 309.2479 -61440.4570 -36931.6364 310.1907 -403.2790 -379.8301 350199.0806 -21.3984 -20.7017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42425000 PRESSURE: 42425500 -41.6565 -121.729 -70.934 -121.729 279.743 331.54 -70.934 331.54 -388.887 GPRESSURE: 42425500 -198.354 -95.4795 154.708 -102.854 279.978 333.706 -30.809 144.64 -273.782 PRESSAVG: 42425500 44.4723 29.2747 0.0916009 29.2747 -81.5614 9.71043 0.091601 9.71043 -20.4908 GPRESSAVG: 42425500 45.6181 30.7281 0.969204 31.0659 -80.9105 9.7907 -0.181368 9.73674 -19.2776 TIMING: 42425500 CPU: 34663.1, 0.00928242/step Wall: 34663.1, 0.00928242/step, 19.5305 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42425500 1900.9756 10511.5316 6881.5499 95.3702 -81146.6955 444.1690 0.0000 0.0000 24458.7326 -36854.3666 310.8248 -61313.0992 -36668.5077 310.7074 -50.2668 -64.0526 350957.2230 -19.1933 -18.1900 PRESSURE: 42426000 356.114 416.464 191.143 416.464 -452.538 87.36 191.143 87.36 -255.698 GPRESSURE: 42426000 296.828 304.135 236.484 210.494 -407.957 -58.7493 145.782 219.186 -173.241 PRESSAVG: 42426000 9.13836 21.0133 26.053 21.0133 17.5211 46.4403 26.053 46.4403 -6.18522 GPRESSAVG: 42426000 8.37132 22.4018 26.8853 18.7576 16.7588 44.7169 26.1893 44.6183 -7.38865 TIMING: 42426000 CPU: 34667.8, 0.0093055/step Wall: 34667.8, 0.0093055/step, 19.5777 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42426000 1888.0738 10450.1426 6906.3916 87.8746 -81334.4886 720.2080 0.0000 0.0000 24555.9426 -36725.8555 312.0601 -61281.7980 -36547.5127 311.3298 -117.3741 -94.7897 350667.2456 6.8247 5.9138 PRESSURE: 42426500 832.403 77.4407 -218.163 77.4407 -328.523 51.27 -218.163 51.27 538.807 GPRESSURE: 42426500 770.842 -94.2834 -123.874 -8.4202 -97.019 114.083 -204.857 57.385 518.614 PRESSAVG: 42426500 13.7025 -43.4615 29.3909 -43.4615 -33.7262 40.341 29.3909 40.341 -6.15106 GPRESSAVG: 42426500 15.2065 -43.5439 27.1623 -41.7689 -34.7319 41.1456 28.7869 39.747 -7.69 TIMING: 42426500 CPU: 34672.4, 0.00926664/step Wall: 34672.4, 0.00926664/step, 19.4947 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42426500 1888.2310 10514.1737 6860.5233 87.7639 -81743.1021 862.1305 0.0000 0.0000 24417.6022 -37112.6775 310.3021 -61530.2796 -36929.9679 310.8425 347.5622 397.4791 350751.2388 -8.7249 -9.0718 LDB: ============= START OF LOAD BALANCING ============== 34674.8 LDB: ============== END OF LOAD BALANCING =============== 34674.8 LDB: =============== DONE WITH MIGRATION ================ 34674.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34675.2 LDB: Largest compute 454 load 0.044582 is 13.6% of average load 0.327893 LDB: Average compute 0.011198 is 3.4% of average load 0.327893 LDB: TIME 34675.2 LOAD: AVG 0.327893 MAX 0.351032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34675.2 LOAD: AVG 0.327893 MAX 0.351032 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34675.2 LOAD: AVG 0.327893 MAX 0.345373 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34675.2 LDB: =============== DONE WITH MIGRATION ================ 34675.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42427000 -24.582 51.2858 -38.9248 51.2858 45.1699 308.273 -38.9248 308.273 -267.309 GPRESSURE: 42427000 67.1541 81.4627 -91.2369 217.2 -73.8377 377.121 -4.02808 336.886 -178.637 PRESSAVG: 42427000 47.9017 -37.461 29.9743 -37.461 -23.2508 39.4778 29.9743 39.4778 -7.36525 GPRESSAVG: 42427000 49.0105 -37.4651 28.9411 -38.9157 -24.0532 39.3831 28.8361 37.1601 -6.30336 TIMING: 42427000 CPU: 34677, 0.00927632/step Wall: 34677, 0.00927632/step, 19.5138 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42427000 1886.8751 10442.8811 6931.1092 81.0512 -81331.8167 693.1185 0.0000 0.0000 24190.7597 -37106.0219 307.4193 -61296.7816 -36925.3517 309.7006 -82.2403 -61.7737 351682.2466 5.7619 6.2180 PRESSURE: 42427500 -246.888 2.13938 254.814 2.13938 480.331 204.524 254.814 204.524 -175.168 GPRESSURE: 42427500 -146.451 -78.1418 78.5215 -141.351 404.735 227.97 392.573 306.741 -195.547 PRESSAVG: 42427500 17.5639 -38.2503 3.30338 -38.2503 -0.954327 -38.4678 3.30338 -38.4678 -6.07796 GPRESSAVG: 42427500 18.8622 -38.9455 2.05861 -37.5642 -1.57514 -37.0209 4.90796 -39.3721 -5.99446 TIMING: 42427500 CPU: 34681.7, 0.00925681/step Wall: 34681.7, 0.00925681/step, 19.4714 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42427500 1892.3694 10420.9225 6844.3178 84.6505 -81297.7006 496.7240 0.0000 0.0000 24416.5850 -37142.1313 310.2891 -61558.7164 -36973.5594 310.4687 19.4248 20.9120 351472.1892 3.5106 3.7642 PRESSURE: 42428000 -173.601 -65.2222 -223.232 -65.2222 46.9237 -215.801 -223.232 -215.801 -362.862 GPRESSURE: 42428000 -151.893 -85.5025 -170.958 -76.0524 20.319 -120.443 -67.2375 -32.4192 -295.898 PRESSAVG: 42428000 2.59891 -3.42095 46.0123 -3.42095 -2.88218 -20.1679 46.0123 -20.1679 -8.88529 GPRESSAVG: 42428000 3.53709 -3.31057 46.1949 -4.2315 -4.42822 -19.1571 42.6575 -18.4161 -9.11826 TIMING: 42428000 CPU: 34686.3, 0.00921828/step Wall: 34686.3, 0.00921829/step, 19.3891 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42428000 1993.8023 10566.2976 6828.1381 83.5011 -81435.5569 610.8058 0.0000 0.0000 24346.5905 -37006.4214 309.3996 -61353.0119 -36836.3535 309.1702 -163.1798 -142.4908 351271.2058 -3.0562 -3.3365 LDB: ============= START OF LOAD BALANCING ============== 34689.6 LDB: ============== END OF LOAD BALANCING =============== 34689.6 LDB: =============== DONE WITH MIGRATION ================ 34689.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34690 LDB: Largest compute 3083 load 0.042690 is 13.0% of average load 0.328980 LDB: Average compute 0.011231 is 3.4% of average load 0.328980 LDB: TIME 34690 LOAD: AVG 0.32898 MAX 0.355868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34690 LOAD: AVG 0.32898 MAX 0.355868 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34690 LOAD: AVG 0.32898 MAX 0.346358 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34690 LDB: =============== DONE WITH MIGRATION ================ 34690 Info: useSync: 1 useProxySync: 0 PRESSURE: 42428500 74.8508 -54.9434 257.127 -54.9434 65.7848 89.135 257.127 89.135 -156.235 GPRESSURE: 42428500 160.721 -6.13144 196.366 -18.4904 9.06142 146.53 246.119 69.9792 -86.7503 PRESSAVG: 42428500 -10.8308 -67.7098 -6.84902 -67.7098 3.52473 3.18488 -6.84902 3.18488 -11.7905 GPRESSAVG: 42428500 -13.8523 -68.1782 -5.14046 -67.9159 4.07515 4.09179 -5.74857 2.85854 -12.2621 TIMING: 42428500 CPU: 34690.9, 0.00931293/step Wall: 34690.9, 0.00931293/step, 19.5869 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42428500 1889.6577 10582.2239 6949.1283 91.0257 -81695.8243 670.3329 0.0000 0.0000 24505.8700 -37007.5857 311.4238 -61513.4558 -36833.0197 309.9923 -5.1999 27.6774 349572.3828 -6.3655 -7.3464 PRESSURE: 42429000 214.531 -185.782 202.604 -185.782 221.936 34.9173 202.604 34.9173 -59.3717 GPRESSURE: 42429000 303.926 -253.255 244.556 -144.223 225.266 22.6661 49.8612 172.858 -104.476 PRESSAVG: 42429000 24.655 -37.7501 16.6432 -37.7501 2.86811 28.3255 16.6432 28.3255 -10.7733 GPRESSAVG: 42429000 25.3026 -35.9427 15.2157 -36.8489 1.82458 26.8044 15.3609 28.256 -10.9597 TIMING: 42429000 CPU: 34695.5, 0.0092413/step Wall: 34695.5, 0.00924129/step, 19.435 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42429000 1910.8860 10491.5052 6915.2757 90.7424 -81828.8009 891.8797 0.0000 0.0000 24496.7951 -37031.7168 311.3085 -61528.5119 -36850.4479 310.7483 125.6982 141.5719 348919.5428 5.5833 5.3892 PRESSURE: 42429500 120.705 253.738 -308.734 253.738 328.475 74.0938 -308.734 74.0938 -259.561 GPRESSURE: 42429500 279.74 142.96 -292.301 303.667 372.217 255.456 -282.096 234.93 -375.089 PRESSAVG: 42429500 -19.1445 -53.4475 -17.757 -53.4475 -15.5968 31.4615 -17.757 31.4615 1.10354 GPRESSAVG: 42429500 -20.194 -53.7251 -17.4101 -53.713 -16.1095 29.7913 -18.1821 32.6987 0.604025 TIMING: 42429500 CPU: 34700.2, 0.00923005/step Wall: 34700.2, 0.00923005/step, 19.41 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42429500 1881.2992 10505.7839 6846.6771 92.3392 -81433.6898 718.1835 0.0000 0.0000 24517.0033 -36872.4036 311.5653 -61389.4068 -36692.7939 309.9100 63.2062 92.2894 349676.4112 -11.2126 -11.8998 LDB: ============= START OF LOAD BALANCING ============== 34704.5 LDB: ============== END OF LOAD BALANCING =============== 34704.5 LDB: =============== DONE WITH MIGRATION ================ 34704.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34704.9 LDB: Largest compute 3083 load 0.043448 is 13.2% of average load 0.329409 LDB: Average compute 0.011225 is 3.4% of average load 0.329409 LDB: TIME 34704.9 LOAD: AVG 0.329409 MAX 0.356815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34704.9 LOAD: AVG 0.329409 MAX 0.356815 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34704.9 LOAD: AVG 0.329409 MAX 0.347186 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34704.9 LDB: =============== DONE WITH MIGRATION ================ 34704.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42430000 WRITING COORDINATES TO RESTART FILE AT STEP 42430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42430000 166.229 -83.6955 -69.6569 -83.6955 304.765 -16.6731 -69.6569 -16.6731 -69.6235 GPRESSURE: 42430000 193.517 -92.6585 -4.55006 19.6216 276.761 -48.0304 -102.688 -67.3188 26.6016 PRESSAVG: 42430000 15.9887 46.8461 2.05038 46.8461 -39.8028 -2.73901 2.05038 -2.73901 11.0033 GPRESSAVG: 42430000 15.0064 48.8997 1.57266 46.4123 -39.5765 -1.27967 2.06757 -3.26721 11.0565 TIMING: 42430000 CPU: 34704.8, 0.00933763/step Wall: 34704.8, 0.00933763/step, 19.635 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42430000 1917.1337 10303.3107 6904.1211 81.4182 -81321.2725 699.6692 0.0000 0.0000 24563.9825 -36851.6371 312.1623 -61415.6195 -36664.5591 311.0332 133.7899 165.6268 350091.1790 -4.2703 -4.5045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42430000 PRESSURE: 42430500 84.2495 -67.5339 407.457 -67.5339 442.422 124.138 407.457 124.138 120.434 GPRESSURE: 42430500 220.888 -42.3949 231.486 -172.846 368.874 249.749 230.687 227.287 106.468 PRESSAVG: 42430500 9.13751 33.2705 -21.7959 33.2705 3.16834 5.52065 -21.7959 5.52065 -28.6652 GPRESSAVG: 42430500 9.4351 32.561 -23.4486 33.8413 3.27104 6.367 -22.5918 6.44831 -29.3609 TIMING: 42430500 CPU: 34709.5, 0.00928004/step Wall: 34709.5, 0.00928004/step, 19.5126 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42430500 1866.1709 10441.6639 6897.3527 94.3002 -81453.3782 659.2375 0.0000 0.0000 24587.9909 -36906.6621 312.4674 -61494.6530 -36731.2372 310.9400 215.7019 232.0769 351057.4131 -5.4531 -5.5516 PRESSURE: 42431000 18.614 156.614 19.9497 156.614 -12.6572 452.277 19.9497 452.277 162.424 GPRESSURE: 42431000 166.863 192.803 -24.2084 183.866 68.3619 420.938 -30.9043 411.992 49.6079 PRESSAVG: 42431000 54.8363 3.29099 -69.7253 3.29099 -75.8451 -0.652901 -69.7253 -0.652901 5.04308 GPRESSAVG: 42431000 56.2867 1.88645 -67.8053 4.06964 -73.427 -1.669 -73.2243 -1.18893 4.86274 TIMING: 42431000 CPU: 34714.1, 0.00919861/step Wall: 34714.1, 0.00919861/step, 19.3401 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42431000 1900.0400 10335.5092 6888.0819 104.0769 -81665.8438 741.4096 0.0000 0.0000 24634.2718 -37062.4545 313.0555 -61696.7263 -36884.9027 309.5779 56.1269 94.9444 350395.8137 -5.3219 -4.0925 LDB: ============= START OF LOAD BALANCING ============== 34719.3 LDB: ============== END OF LOAD BALANCING =============== 34719.3 LDB: =============== DONE WITH MIGRATION ================ 34719.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34719.7 LDB: Largest compute 3084 load 0.044200 is 13.4% of average load 0.329599 LDB: Average compute 0.011252 is 3.4% of average load 0.329599 LDB: TIME 34719.7 LOAD: AVG 0.329599 MAX 0.35326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34719.7 LOAD: AVG 0.329599 MAX 0.35326 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34719.7 LOAD: AVG 0.329599 MAX 0.346815 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34719.7 LDB: =============== DONE WITH MIGRATION ================ 34719.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42431500 -443.717 -160.113 11.2948 -160.113 -67.4146 -140.866 11.2948 -140.866 114.62 GPRESSURE: 42431500 -487.666 -65.3995 16.5458 61.546 34.0708 -44.6984 -40.2553 -139.415 151.459 PRESSAVG: 42431500 38.3316 13.2064 37.4161 13.2064 12.978 -35.1482 37.4161 -35.1482 20.4354 GPRESSAVG: 42431500 38.4412 12.3871 36.6393 14.6264 13.7348 -33.373 37.7573 -35.1988 21.1523 TIMING: 42431500 CPU: 34718.7, 0.00925291/step Wall: 34718.7, 0.00925291/step, 19.453 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42431500 1855.0159 10467.4882 6867.9892 97.1027 -81162.0594 512.6162 0.0000 0.0000 24223.7283 -37138.1190 307.8383 -61361.8473 -36965.1371 310.7829 -132.1706 -100.7119 350490.3870 23.9150 24.4427 PRESSURE: 42432000 154.105 202.605 458.085 202.605 34.3282 196.304 458.085 196.304 -18.5023 GPRESSURE: 42432000 96.4159 50.4658 532.415 308.704 90.264 212.604 512.862 184.76 12.0002 PRESSAVG: 42432000 -24.5244 42.2755 15.8579 42.2755 63.6877 -12.2545 15.8579 -12.2545 -11.2614 GPRESSAVG: 42432000 -25.2245 42.4513 15.7379 40.9499 64.8555 -12.1331 15.3735 -11.1146 -12.3908 TIMING: 42432000 CPU: 34723.3, 0.00929031/step Wall: 34723.3, 0.00929031/step, 19.5303 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42432000 1864.9450 10486.8164 6894.5484 94.9819 -81453.0890 660.1625 0.0000 0.0000 24528.5965 -36923.0384 311.7126 -61451.6349 -36740.1181 310.5267 56.6437 66.2267 349438.8201 9.3007 9.0801 PRESSURE: 42432500 -465.162 196.641 283.601 196.641 -228.501 -300.877 283.601 -300.877 187.399 GPRESSURE: 42432500 -428.368 137.857 328.136 188.286 -37.869 -51.5679 250.556 -364.93 99.3903 PRESSAVG: 42432500 -0.0544226 38.8894 -14.4038 38.8894 34.2327 -36.6284 -14.4038 -36.6284 -6.16176 GPRESSAVG: 42432500 0.91359 37.9421 -16.0924 39.8122 34.3988 -35.1688 -14.6571 -37.2827 -7.7396 TIMING: 42432500 CPU: 34728, 0.00928495/step Wall: 34728, 0.00928495/step, 19.5177 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42432500 1909.8705 10380.7263 6900.6901 83.8150 -81482.1500 562.0895 0.0000 0.0000 24513.0240 -37131.9346 311.5147 -61644.9586 -36956.8865 310.4580 -168.7545 -122.2821 349669.2480 9.3388 9.1909 LDB: ============= START OF LOAD BALANCING ============== 34734.2 LDB: ============== END OF LOAD BALANCING =============== 34734.2 LDB: =============== DONE WITH MIGRATION ================ 34734.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34734.5 LDB: Largest compute 1184 load 0.044059 is 13.4% of average load 0.329926 LDB: Average compute 0.011284 is 3.4% of average load 0.329926 LDB: TIME 34734.5 LOAD: AVG 0.329926 MAX 0.356441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34734.5 LOAD: AVG 0.329926 MAX 0.356441 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34734.5 LOAD: AVG 0.329926 MAX 0.346645 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34734.5 LDB: =============== DONE WITH MIGRATION ================ 34734.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42433000 171.735 600.622 -471.96 600.622 -175.89 696.073 -471.96 696.073 -366.879 GPRESSURE: 42433000 121.362 173.927 -453.986 506.844 -150.269 588.888 -490.912 718.736 -307.449 PRESSAVG: 42433000 50.171 29.723 35.3994 29.723 -22.6141 -1.65166 35.3994 -1.65166 12.2654 GPRESSAVG: 42433000 51.7164 27.0635 35.7589 27.545 -22.2065 -1.20406 32.8318 -3.08877 11.1979 TIMING: 42433000 CPU: 34732.6, 0.00932094/step Wall: 34732.6, 0.00932094/step, 19.5921 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42433000 1910.6302 10383.1807 6925.6338 90.4364 -81401.4110 492.4049 0.0000 0.0000 24328.5785 -37270.5464 309.1707 -61599.1249 -37084.7529 309.4155 -123.6780 -112.1187 349037.0569 13.2741 13.5693 PRESSURE: 42433500 466.225 10.7894 47.474 10.7894 283.628 -149.415 47.474 -149.415 90.2766 GPRESSURE: 42433500 547.19 -44.1268 -122.048 94.3681 222.178 -204.737 96.2743 55.6054 110.718 PRESSAVG: 42433500 31.8116 56.4541 17.1576 56.4541 18.57 -28.6212 17.1576 -28.6212 30.0281 GPRESSAVG: 42433500 30.3003 56.8977 15.9631 56.7584 17.171 -28.8217 19.1324 -27.3455 30.8621 TIMING: 42433500 CPU: 34737.3, 0.00923745/step Wall: 34737.3, 0.00923745/step, 19.4153 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42433500 1908.4931 10490.6293 6833.7969 86.2857 -81749.1793 716.9314 0.0000 0.0000 24361.1155 -37351.9273 309.5842 -61713.0428 -37185.0824 309.7635 280.0433 293.3620 348210.9841 26.8032 26.1111 PRESSURE: 42434000 -499.473 -57.9795 38.4543 -57.9795 -427.261 392.101 38.4543 392.101 -442.368 GPRESSURE: 42434000 -421.297 61.1121 -13.0133 -136.972 -520.519 338.456 213.823 439.182 -340.156 PRESSAVG: 42434000 11.7408 56.8375 7.14514 56.8375 43.0969 17.7632 7.14514 17.7632 1.15694 GPRESSAVG: 42434000 13.4217 57.2281 6.27684 57.3467 44.158 17.1265 8.97115 18.104 1.07155 TIMING: 42434000 CPU: 34741.9, 0.00924279/step Wall: 34741.9, 0.00924279/step, 19.4253 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42434000 1901.3641 10357.6691 6842.7813 96.9603 -81340.4819 435.4812 0.0000 0.0000 24388.4692 -37317.7567 309.9318 -61706.2259 -37134.2192 310.2519 -456.3675 -427.3240 350297.1726 18.6649 19.5504 PRESSURE: 42434500 383.339 -176.971 48.9064 -176.971 50.8458 244.658 48.9064 244.658 149.425 GPRESSURE: 42434500 244.958 -222.122 -7.72368 -296.147 135.353 75.3466 189.896 104.461 221.133 PRESSAVG: 42434500 65.8812 71.2331 -41.8601 71.2331 -10.5521 -39.1586 -41.8601 -39.1586 13.8653 GPRESSAVG: 42434500 64.723 70.7275 -41.491 73.4915 -9.95484 -39.8428 -43.3186 -39.3954 13.6834 TIMING: 42434500 CPU: 34746.5, 0.00924168/step Wall: 34746.5, 0.00924168/step, 19.4217 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42434500 1928.2536 10464.4408 6778.7223 87.8608 -81828.6428 717.7978 0.0000 0.0000 24356.7606 -37494.8070 309.5289 -61851.5676 -37303.2409 309.6456 194.5365 200.4811 348841.4868 23.0648 22.8172 LDB: ============= START OF LOAD BALANCING ============== 34749 LDB: ============== END OF LOAD BALANCING =============== 34749 LDB: =============== DONE WITH MIGRATION ================ 34749 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34749.3 LDB: Largest compute 1184 load 0.042234 is 12.8% of average load 0.330220 LDB: Average compute 0.011275 is 3.4% of average load 0.330220 LDB: TIME 34749.3 LOAD: AVG 0.33022 MAX 0.358163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34749.3 LOAD: AVG 0.33022 MAX 0.358163 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34749.3 LOAD: AVG 0.33022 MAX 0.347812 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34749.3 LDB: =============== DONE WITH MIGRATION ================ 34749.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42435000 WRITING COORDINATES TO RESTART FILE AT STEP 42435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42435000 -603.816 213.275 196.977 213.275 51.1519 68.2958 196.977 68.2958 -130.221 GPRESSURE: 42435000 -459.456 144.847 228.195 266.476 -5.12765 93.2681 144.717 202.355 -121.931 PRESSAVG: 42435000 12.6271 -15.1529 29.0614 -15.1529 -17.6744 23.3116 29.0614 23.3116 9.97333 GPRESSAVG: 42435000 11.5435 -15.1383 29.1107 -13.9708 -16.6889 22.3512 29.9815 21.9928 9.23305 TIMING: 42435000 CPU: 34751.1, 0.0092911/step Wall: 34751.1, 0.0092911/step, 19.5242 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42435000 1927.8619 10410.6307 6848.9505 91.8176 -81833.2733 628.0484 0.0000 0.0000 24642.9460 -37283.0183 313.1658 -61925.9643 -37084.1817 309.1507 -227.6283 -195.5049 349959.2518 1.6420 1.3625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42435000 PRESSURE: 42435500 247.839 74.6286 -1.12652 74.6286 246.457 -55.8251 -1.12652 -55.8251 96.5932 GPRESSURE: 42435500 246.04 -147.007 -19.9848 202.505 283.531 -84.2698 14.7313 -123.047 78.6878 PRESSAVG: 42435500 8.20732 -0.304356 -15.4824 -0.304356 -12.0497 9.23426 -15.4824 9.23426 24.1339 GPRESSAVG: 42435500 6.38061 0.519496 -14.8661 -1.05069 -11.4059 9.98302 -12.9684 8.23865 25.1864 TIMING: 42435500 CPU: 34755.8, 0.0093234/step Wall: 34755.8, 0.0093234/step, 19.5908 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42435500 1799.7024 10323.1994 6883.5031 95.8287 -81654.8945 457.3809 0.0000 0.0000 24419.1552 -37676.1248 310.3218 -62095.2800 -37496.7512 308.7345 196.9630 202.7529 348633.0086 6.7639 6.7204 PRESSURE: 42436000 197.148 -25.129 -40.9815 -25.129 596.84 126.513 -40.9815 126.513 -439.512 GPRESSURE: 42436000 146.619 235.758 -124.141 115.14 705.108 212.791 141.168 140.29 -413.799 PRESSAVG: 42436000 -44.6999 55.5739 21.2044 55.5739 16.579 -6.36143 21.2044 -6.36143 1.13022 GPRESSAVG: 42436000 -44.3934 57.5679 22.508 56.1999 15.0143 -5.38988 19.8952 -4.02348 0.863725 TIMING: 42436000 CPU: 34760.5, 0.0093395/step Wall: 34760.5, 0.0093395/step, 19.6233 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42436000 1869.7501 10351.8139 6766.0970 93.9595 -81632.8845 793.3680 0.0000 0.0000 24401.9680 -37355.9279 310.1034 -61757.8959 -37173.9577 308.5955 118.1587 145.9761 349962.3116 -8.9969 -9.5051 LDB: ============= START OF LOAD BALANCING ============== 34763.9 LDB: ============== END OF LOAD BALANCING =============== 34763.9 LDB: =============== DONE WITH MIGRATION ================ 34763.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34764.2 LDB: Largest compute 1184 load 0.044093 is 13.4% of average load 0.329730 LDB: Average compute 0.011245 is 3.4% of average load 0.329730 LDB: TIME 34764.3 LOAD: AVG 0.32973 MAX 0.360129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34764.3 LOAD: AVG 0.32973 MAX 0.360129 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34764.3 LOAD: AVG 0.32973 MAX 0.347651 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34764.3 LDB: =============== DONE WITH MIGRATION ================ 34764.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42436500 377.075 -344.063 176.305 -344.063 481.556 129.727 176.305 129.727 89.7752 GPRESSURE: 42436500 517.602 -492.388 313.608 -318.276 436.893 58.6519 49.2413 95.5531 -9.54435 PRESSAVG: 42436500 -17.6899 13.6171 21.5169 13.6171 13.4119 7.90825 21.5169 7.90825 -8.03038 GPRESSAVG: 42436500 -18.8171 12.8633 20.7188 12.6847 13.8571 8.24435 20.0662 6.27247 -8.31622 TIMING: 42436500 CPU: 34765.1, 0.00933967/step Wall: 34765.1, 0.00933967/step, 19.6224 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42436500 1910.8204 10559.1901 6844.2595 92.3317 -81393.1813 493.9959 0.0000 0.0000 24400.4730 -37092.1106 310.0844 -61492.5836 -36929.8434 310.2698 316.1354 314.9834 348156.0709 -4.1028 -4.4254 PRESSURE: 42437000 315.416 -163.432 30.2053 -163.432 122.378 92.3701 30.2053 92.3701 -169.048 GPRESSURE: 42437000 319.139 -294.712 -78.7128 -42.1574 126.723 83.4833 71.3473 17.8947 -167.694 PRESSAVG: 42437000 31.422 -17.392 28.3017 -17.392 -72.288 -0.0181984 28.3017 -0.0181984 1.87539 GPRESSAVG: 42437000 32.9078 -20.5214 27.4602 -16.0902 -74.6255 -2.21114 29.0287 1.21705 1.26527 TIMING: 42437000 CPU: 34769.8, 0.00924167/step Wall: 34769.8, 0.00924167/step, 19.4152 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42437000 1874.4695 10417.0519 6822.2463 94.4777 -81238.9341 539.4947 0.0000 0.0000 24333.0409 -37158.1531 309.2275 -61491.1940 -36988.4173 310.5629 89.5820 92.7228 351673.2074 -12.9969 -13.4841 PRESSURE: 42437500 110.131 111.572 -587.765 111.572 -128.361 -47.0718 -587.765 -47.0718 232.908 GPRESSURE: 42437500 208.427 -74.4098 -610.21 59.8494 -168.038 -185.955 -324.382 -120.135 271.767 PRESSAVG: 42437500 96.9491 -27.5314 -28.8007 -27.5314 -79.042 -9.78651 -28.8007 -9.78651 5.88897 GPRESSAVG: 42437500 95.7062 -26.0619 -28.2107 -28.4856 -80.2189 -8.98123 -27.3158 -9.38911 6.85027 TIMING: 42437500 CPU: 34774.4, 0.00923478/step Wall: 34774.4, 0.00923478/step, 19.3995 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42437500 1866.4787 10327.9471 6885.7537 93.8673 -81412.9702 500.9703 0.0000 0.0000 24592.5939 -37145.3591 312.5259 -61737.9531 -36963.2605 310.4794 71.5593 104.0519 349582.8303 7.9320 7.4459 LDB: ============= START OF LOAD BALANCING ============== 34778.7 LDB: ============== END OF LOAD BALANCING =============== 34778.7 LDB: =============== DONE WITH MIGRATION ================ 34778.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34779.1 LDB: Largest compute 1184 load 0.044097 is 13.3% of average load 0.331019 LDB: Average compute 0.011264 is 3.4% of average load 0.331019 LDB: TIME 34779.1 LOAD: AVG 0.331019 MAX 0.358336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34779.1 LOAD: AVG 0.331019 MAX 0.358336 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34779.1 LOAD: AVG 0.331019 MAX 0.348673 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34779.1 LDB: =============== DONE WITH MIGRATION ================ 34779.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42438000 82.4787 -57.374 518.651 -57.374 154.892 91.661 518.651 91.661 399.507 GPRESSURE: 42438000 343.385 -11.8865 508.94 -121.603 129.266 182.007 438.633 38.2375 304.489 PRESSAVG: 42438000 -61.2073 -9.91668 -52.0051 -9.91668 27.8013 -24.1422 -52.0051 -24.1422 21.5392 GPRESSAVG: 42438000 -61.7568 -5.44894 -51.4515 -9.4818 27.7695 -25.0397 -49.5551 -23.7894 22.3173 TIMING: 42438000 CPU: 34779, 0.0093296/step Wall: 34779, 0.0093296/step, 19.5973 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42438000 1917.4281 10350.8391 6863.4845 90.6881 -81439.4258 596.8397 0.0000 0.0000 24415.8758 -37204.2704 310.2801 -61620.1462 -37023.7235 310.1477 212.2925 259.0468 348971.8402 -3.9556 -3.8900 PRESSURE: 42438500 178.557 -213.584 48.4857 -213.584 222.376 147.779 48.4857 147.779 43.8246 GPRESSURE: 42438500 271.704 -319.516 -243.336 -103.805 153.121 76.8093 72.4955 162.272 120.731 PRESSAVG: 42438500 7.55056 27.4885 -35.1343 27.4885 -29.1241 -39.732 -35.1343 -39.732 -8.42306 GPRESSAVG: 42438500 9.60972 28.8754 -36.0058 27.4885 -27.0385 -40.4689 -35.3927 -38.3898 -8.51591 TIMING: 42438500 CPU: 34783.7, 0.00928257/step Wall: 34783.7, 0.00928257/step, 19.4973 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42438500 1856.7863 10474.4629 6837.4026 90.4916 -81578.0788 616.6435 0.0000 0.0000 24364.7544 -37337.5375 309.6305 -61702.2920 -37165.2194 309.9835 148.2525 181.8522 349815.3361 -9.9989 -8.6482 PRESSURE: 42439000 -116.011 -173.142 173.225 -173.142 223.245 -120.797 173.225 -120.797 -330.163 GPRESSURE: 42439000 -22.0101 -72.4969 111.1 107.446 172.966 -84.4178 181.663 -277.334 -303.654 PRESSAVG: 42439000 48.035 -2.93795 -63.2057 -2.93795 -19.8673 29.8093 -63.2057 29.8093 1.60605 GPRESSAVG: 42439000 48.3593 -4.41537 -62.0394 -2.23961 -20.7064 31.6216 -64.3032 28.8912 1.76897 TIMING: 42439000 CPU: 34788.3, 0.00928097/step Wall: 34788.3, 0.00928097/step, 19.4926 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42439000 1883.4349 10450.7444 6889.5359 85.5447 -81520.0577 584.0207 0.0000 0.0000 24349.9823 -37276.7948 309.4427 -61626.7771 -37098.2606 309.2585 -74.3096 -50.8994 350612.6391 9.9246 9.8073 LDB: ============= START OF LOAD BALANCING ============== 34793.6 LDB: ============== END OF LOAD BALANCING =============== 34793.6 LDB: =============== DONE WITH MIGRATION ================ 34793.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34794 LDB: Largest compute 3084 load 0.044526 is 13.5% of average load 0.330805 LDB: Average compute 0.011244 is 3.4% of average load 0.330805 LDB: TIME 34794 LOAD: AVG 0.330805 MAX 0.3636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34794 LOAD: AVG 0.330805 MAX 0.3636 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34794 LOAD: AVG 0.330805 MAX 0.348786 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34794 LDB: =============== DONE WITH MIGRATION ================ 34794 Info: useSync: 1 useProxySync: 0 PRESSURE: 42439500 205.069 -160.092 229.784 -160.092 -458.558 37.9417 229.784 37.9417 -202.315 GPRESSURE: 42439500 224.927 -93.4196 231.179 -177.762 -360.038 0.807843 19.0524 30.437 -197.349 PRESSAVG: 42439500 42.9888 -7.99762 -42.2954 -7.99762 -30.3822 23.116 -42.2954 23.116 -15.1995 GPRESSAVG: 42439500 42.777 -7.06473 -43.4577 -7.74939 -29.6665 22.3156 -42.0377 25.3602 -14.6806 TIMING: 42439500 CPU: 34793, 0.00932807/step Wall: 34793, 0.00932807/step, 19.5902 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42439500 1895.6380 10521.7497 6837.4560 88.9417 -81502.4179 578.0247 0.0000 0.0000 24323.8679 -37256.7399 309.1109 -61580.6078 -37080.2800 309.3232 -151.9346 -110.8202 350086.9288 -0.8643 -0.5234 WRITING COORDINATES TO DCD FILE AT STEP 42440000 WRITING COORDINATES TO RESTART FILE AT STEP 42440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42440000 -251.131 -103.017 -134.158 -103.017 -644.469 211.286 -134.158 211.286 -119.427 GPRESSURE: 42440000 -223.819 -64.0292 -123.619 -112.897 -728.166 71.3032 -63.8868 301.87 -45.5618 PRESSAVG: 42440000 9.10735 -3.16505 20.3606 -3.16505 -40.0499 -21.9363 20.3606 -21.9363 10.0271 GPRESSAVG: 42440000 10.3018 -4.15446 20.3014 -2.96141 -40.1147 -21.6954 18.3309 -20.7779 8.62452 TIMING: 42440000 CPU: 34797.6, 0.00928094/step Wall: 34797.6, 0.00928094/step, 19.49 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42440000 1901.6721 10428.6875 6794.3375 95.6612 -81092.3906 468.6335 0.0000 0.0000 24325.1213 -37078.2775 309.1268 -61403.3988 -36904.2249 309.6652 -338.3423 -332.5155 351974.5980 -6.9718 -7.0628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42440000 PRESSURE: 42440500 -27.3814 184.015 -114.485 184.015 132.242 60.9257 -114.485 60.9257 357.966 GPRESSURE: 42440500 -29.5296 73.607 -43.0777 304.331 193.736 248.424 -228.204 128.077 358.875 PRESSAVG: 42440500 52.8484 7.30244 1.81016 7.30244 5.10943 -4.74381 1.81016 -4.74381 -2.92084 GPRESSAVG: 42440500 52.0226 8.13789 1.55681 7.52878 5.58938 -6.45545 1.95239 -4.88756 -3.75022 TIMING: 42440500 CPU: 34802.2, 0.00918945/step Wall: 34802.2, 0.00918945/step, 19.2966 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42440500 1892.0136 10494.8296 6834.3166 91.1921 -81288.3615 546.7887 0.0000 0.0000 24410.9793 -37018.2417 310.2179 -61429.2210 -36836.3700 310.6179 154.2756 174.3604 350790.4059 18.3457 17.9539 LDB: ============= START OF LOAD BALANCING ============== 34808.4 LDB: ============== END OF LOAD BALANCING =============== 34808.4 LDB: =============== DONE WITH MIGRATION ================ 34808.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34808.8 LDB: Largest compute 454 load 0.042033 is 12.8% of average load 0.329365 LDB: Average compute 0.011239 is 3.4% of average load 0.329365 LDB: TIME 34808.8 LOAD: AVG 0.329365 MAX 0.353346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34808.8 LOAD: AVG 0.329365 MAX 0.353346 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34808.8 LOAD: AVG 0.329365 MAX 0.346891 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34808.8 LDB: =============== DONE WITH MIGRATION ================ 34808.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42441000 248.213 264.088 -114.578 264.088 -423.1 -113.563 -114.578 -113.563 279.779 GPRESSURE: 42441000 158.792 37.0391 -172.586 216.764 -336.559 -218.635 -133.521 -175.437 385.18 PRESSAVG: 42441000 76.3744 26.3175 -9.2739 26.3175 -42.9028 -2.71901 -9.2739 -2.71901 16.6076 GPRESSAVG: 42441000 76.3931 24.8859 -9.1656 28.1904 -43.4384 -0.886758 -10.7979 -3.7296 17.8367 TIMING: 42441000 CPU: 34806.9, 0.00927412/step Wall: 34806.9, 0.00927412/step, 19.4731 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42441000 1952.1573 10463.9206 6869.8335 94.3575 -81529.0732 644.6678 0.0000 0.0000 24588.6297 -36915.5067 312.4755 -61504.1364 -36734.2569 311.9160 34.9642 69.1378 349984.6896 16.6931 16.9305 PRESSURE: 42441500 -103.088 -32.8023 -163.668 -32.8023 -19.7557 20.0853 -163.668 20.0853 -298.94 GPRESSURE: 42441500 -1.94567 -72.6495 -246.26 -168.651 160.332 18.1305 -58.3351 -82.8834 -453.946 PRESSAVG: 42441500 67.4135 -26.1369 20.7635 -26.1369 13.6841 7.15431 20.7635 7.15431 11.9459 GPRESSAVG: 42441500 67.1509 -26.5513 19.9405 -25.002 13.3177 4.19658 22.4502 8.54424 11.521 TIMING: 42441500 CPU: 34811.5, 0.00922408/step Wall: 34811.5, 0.00922408/step, 19.3667 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42441500 1868.7486 10316.6388 6822.2589 85.0558 -81536.2341 655.5864 0.0000 0.0000 24417.6006 -37370.3451 310.3020 -61787.9457 -37188.0300 309.9371 -140.5945 -98.5199 348894.6209 31.0145 30.6632 PRESSURE: 42442000 -332.217 68.2357 21.0964 68.2357 -431.992 -106.675 21.0964 -106.675 -580.528 GPRESSURE: 42442000 -250.461 104.159 71.0227 63.8472 -395.915 -134.93 -132.207 -172.454 -658.547 PRESSAVG: 42442000 28.723 31.6185 -13.9022 31.6185 -49.9262 -40.4481 -13.9022 -40.4481 -9.85108 GPRESSAVG: 42442000 30.5602 31.6934 -15.4074 31.5431 -51.3074 -40.0846 -12.3276 -39.8854 -8.2006 TIMING: 42442000 CPU: 34816.1, 0.00926873/step Wall: 34816.1, 0.00926873/step, 19.4592 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42442000 1867.1893 10368.1838 6856.5985 93.4717 -81173.9015 507.5101 0.0000 0.0000 24245.7819 -37235.1662 308.1186 -61480.9481 -37061.5076 309.1986 -448.2457 -434.9740 351024.7633 -10.3514 -9.6493 PRESSURE: 42442500 461.526 -97.3252 -263.424 -97.3252 420.99 -357.92 -263.424 -357.92 845.021 GPRESSURE: 42442500 513.276 -225.355 -233.391 36.9962 537.213 -341.967 -318.846 -210.276 786.067 PRESSAVG: 42442500 14.3708 -3.67397 14.0124 -3.67397 -11.2295 -6.21108 14.0124 -6.21108 -20.4747 GPRESSAVG: 42442500 14.4068 -2.60346 15.8473 -2.83201 -12.2358 -4.79277 15.5721 -5.59748 -20.1417 TIMING: 42442500 CPU: 34820.7, 0.00925385/step Wall: 34820.7, 0.00925385/step, 19.4267 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42442500 1811.5815 10277.3013 6893.1654 79.4412 -81233.8233 745.3953 0.0000 0.0000 24310.3743 -37116.5643 308.9394 -61426.9386 -36936.7652 309.6401 575.8459 612.1852 350279.0673 -5.7778 -5.9903 LDB: ============= START OF LOAD BALANCING ============== 34823.2 LDB: ============== END OF LOAD BALANCING =============== 34823.2 LDB: =============== DONE WITH MIGRATION ================ 34823.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34823.6 LDB: Largest compute 3083 load 0.046034 is 14.0% of average load 0.329583 LDB: Average compute 0.011238 is 3.4% of average load 0.329583 LDB: TIME 34823.6 LOAD: AVG 0.329583 MAX 0.357664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34823.6 LOAD: AVG 0.329583 MAX 0.357664 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34823.6 LOAD: AVG 0.329583 MAX 0.347492 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34823.6 LDB: =============== DONE WITH MIGRATION ================ 34823.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42443000 335.527 85.6771 -43.623 85.6771 -407.923 144.266 -43.623 144.266 -271.484 GPRESSURE: 42443000 205.087 76.207 -64.4594 -171.478 -298.801 70.7864 31.2045 150.001 -119.413 PRESSAVG: 42443000 -22.9263 -23.1719 24.1263 -23.1719 24.2615 -31.6236 24.1263 -31.6236 -21.5984 GPRESSAVG: 42443000 -24.1499 -22.7078 23.2718 -25.661 23.8399 -34.1265 25.5232 -31.79 -20.6338 TIMING: 42443000 CPU: 34825.4, 0.00922901/step Wall: 34825.4, 0.00922901/step, 19.3732 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42443000 1895.9749 10526.1656 6877.7793 94.8273 -81523.7348 618.5210 0.0000 0.0000 24522.0905 -36988.3762 311.6299 -61510.4668 -36823.8527 310.0915 -114.6268 -71.0422 351020.2546 -6.7544 -6.9813 PRESSURE: 42443500 -483.54 -242.672 288.131 -242.672 -376.452 252.716 288.131 252.716 329.576 GPRESSURE: 42443500 -305.685 -74.7737 135.313 -80.5467 -445.995 271.273 132.265 142.854 289.956 PRESSAVG: 42443500 45.7229 -43.7631 43.9375 -43.7631 -24.6586 -13.0902 43.9375 -13.0902 6.04657 GPRESSAVG: 42443500 46.2805 -44.2457 45.5448 -44.1533 -25.177 -11.2666 42.6398 -13.2985 6.47507 TIMING: 42443500 CPU: 34830, 0.00928175/step Wall: 34830, 0.00928175/step, 19.4827 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42443500 1954.7614 10507.1084 6857.3226 90.6127 -81572.1139 555.9242 0.0000 0.0000 24534.7808 -37071.6039 311.7912 -61606.3847 -36896.7088 311.8217 -176.8053 -153.9081 350159.5160 9.0370 9.1928 PRESSURE: 42444000 194.211 -136.011 200.635 -136.011 -332.971 38.3278 200.635 38.3278 -74.5023 GPRESSURE: 42444000 139.624 -221.334 258.289 -237.885 -174.685 -102.645 22.0988 14.8777 -3.32088 PRESSAVG: 42444000 -8.60726 9.49708 -3.98372 9.49708 23.0933 -21.4195 -3.98372 -21.4195 -10.9886 GPRESSAVG: 42444000 -10.5904 10.973 -3.65177 8.26145 25.6016 -22.394 -1.0393 -21.0595 -11.8848 TIMING: 42444000 CPU: 34834.6, 0.00927447/step Wall: 34834.6, 0.00927447/step, 19.4661 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42444000 1923.8302 10538.3549 6904.2302 98.7302 -81537.6690 535.7203 0.0000 0.0000 24383.5959 -37153.2075 309.8699 -61536.8034 -36975.3791 310.7189 -71.0874 -12.7939 350052.7943 1.1658 1.0421 LDB: ============= START OF LOAD BALANCING ============== 34838 LDB: ============== END OF LOAD BALANCING =============== 34838 LDB: =============== DONE WITH MIGRATION ================ 34838 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34838.4 LDB: Largest compute 1140 load 0.043478 is 13.2% of average load 0.328675 LDB: Average compute 0.011257 is 3.4% of average load 0.328675 LDB: TIME 34838.4 LOAD: AVG 0.328675 MAX 0.354631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34838.4 LOAD: AVG 0.328675 MAX 0.354631 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34838.4 LOAD: AVG 0.328675 MAX 0.346089 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34838.4 LDB: =============== DONE WITH MIGRATION ================ 34838.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42444500 -203.255 -348.697 -254.916 -348.697 -405.896 -134.956 -254.916 -134.956 -348.018 GPRESSURE: 42444500 -221.622 -167.854 -224.112 -367.664 -460.238 -141.906 -213.258 -99.4496 -268.894 PRESSAVG: 42444500 23.572 -22.2541 -19.9991 -22.2541 10.124 -7.93492 -19.9991 -7.93492 11.9476 GPRESSAVG: 42444500 22.8672 -21.9962 -20.5762 -21.8602 7.97627 -7.80269 -20.4863 -6.88525 14.8756 TIMING: 42444500 CPU: 34839.3, 0.00928068/step Wall: 34839.3, 0.00928068/step, 19.4778 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42444500 1916.0273 10462.1375 6896.4686 94.5330 -81220.2613 339.1444 0.0000 0.0000 24355.3916 -37156.5588 309.5115 -61511.9504 -36990.5737 310.1007 -319.0563 -316.9182 349355.2123 15.2145 15.2397 WRITING COORDINATES TO DCD FILE AT STEP 42445000 WRITING COORDINATES TO RESTART FILE AT STEP 42445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42445000 -98.2263 -35.3094 -243.047 -35.3094 -127.388 -148.127 -243.047 -148.127 -210.674 GPRESSURE: 42445000 -180.842 -91.5675 -199.379 -45.5908 -65.5929 83.9572 -394.171 -43.7617 -187.329 PRESSAVG: 42445000 34.5597 2.71143 31.8463 2.71143 -15.868 0.993815 31.8463 0.993815 -19.6263 GPRESSAVG: 42445000 33.4823 1.34259 31.7141 3.43105 -15.8539 2.4643 31.448 1.08474 -20.0404 TIMING: 42445000 CPU: 34843.9, 0.00928683/step Wall: 34843.9, 0.00928683/step, 19.4895 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42445000 1865.6564 10536.8293 6813.3822 88.8355 -81460.5890 527.8375 0.0000 0.0000 24221.3243 -37406.7238 307.8077 -61628.0482 -37241.3549 310.1179 -145.4295 -144.5882 350719.8973 -0.3115 -0.8040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42445000 PRESSURE: 42445500 76.2985 -111.411 197.981 -111.411 -117.711 69.0345 197.981 69.0345 230.444 GPRESSURE: 42445500 228.831 -142.418 80.7826 -38.4847 -286.357 28.3855 -5.23502 48.0463 308.986 PRESSAVG: 42445500 32.1651 -5.47654 -59.7041 -5.47654 -56.9466 26.6827 -59.7041 26.6827 -8.10782 GPRESSAVG: 42445500 34.6996 -5.4489 -58.3972 -5.46802 -57.6442 26.947 -62.3784 25.6014 -7.60404 TIMING: 42445500 CPU: 34848.6, 0.00927488/step Wall: 34848.6, 0.00927488/step, 19.4631 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42445500 1910.9814 10418.0865 6847.7732 87.8868 -81587.4060 797.3307 0.0000 0.0000 24234.6548 -37290.6928 307.9771 -61525.3475 -37118.7619 308.1994 63.0105 83.8202 350828.3308 -10.9631 -10.1829 LDB: ============= START OF LOAD BALANCING ============== 34852.9 LDB: ============== END OF LOAD BALANCING =============== 34852.9 LDB: =============== DONE WITH MIGRATION ================ 34852.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34853.2 LDB: Largest compute 458 load 0.040246 is 12.2% of average load 0.330092 LDB: Average compute 0.011251 is 3.4% of average load 0.330092 LDB: TIME 34853.2 LOAD: AVG 0.330092 MAX 0.357821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34853.2 LOAD: AVG 0.330092 MAX 0.357821 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34853.2 LOAD: AVG 0.330092 MAX 0.347701 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34853.2 LDB: =============== DONE WITH MIGRATION ================ 34853.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42446000 -1051.55 -161.986 80.6128 -161.986 -31.643 -152.253 80.6128 -152.253 -82.98 GPRESSURE: 42446000 -940.195 -122.235 109.344 -83.1524 -14.5949 -0.994852 91.4321 32.8809 -101.085 PRESSAVG: 42446000 39.9796 24.4145 -19.968 24.4145 -9.14278 66.6753 -19.968 66.6753 -25.5617 GPRESSAVG: 42446000 40.3416 26.4839 -19.0732 24.6906 -8.60354 66.0892 -17.8922 66.4011 -25.0665 TIMING: 42446000 CPU: 34853.2, 0.00924781/step Wall: 34853.2, 0.00924781/step, 19.405 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42446000 1956.3087 10342.7108 6793.6920 92.2950 -81366.2225 462.1319 0.0000 0.0000 24339.5111 -37379.5730 309.3097 -61719.0841 -37200.0344 309.9533 -388.7259 -351.9584 350159.9326 1.7584 2.2238 PRESSURE: 42446500 3.10819 -4.36771 -125.421 -4.36771 -190.231 93.367 -125.421 93.367 -566.35 GPRESSURE: 42446500 85.6304 20.3111 -49.1833 -198.886 -207.149 109.793 -252.511 157.576 -578.399 PRESSAVG: 42446500 -6.66114 73.8118 -30.6378 73.8118 61.6939 46.9203 -30.6378 46.9203 4.78612 GPRESSAVG: 42446500 -7.20909 72.1108 -30.4862 73.234 63.9763 46.8126 -31.4832 47.0216 3.34069 TIMING: 42446500 CPU: 34857.8, 0.00928774/step Wall: 34857.8, 0.00928774/step, 19.4875 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42446500 1953.5502 10496.4304 6857.9456 98.3844 -81419.6824 550.1166 0.0000 0.0000 24308.9575 -37154.2977 308.9214 -61463.2552 -36983.4866 309.8226 -251.1576 -233.3057 350777.5695 19.9396 20.0360 PRESSURE: 42447000 -204.679 -123.288 95.6511 -123.288 -346.961 -154.528 95.6511 -154.528 -375.409 GPRESSURE: 42447000 -240.121 -93.4657 147.925 56.7852 -221.688 -47.7028 77.1036 -21.3792 -440.039 PRESSAVG: 42447000 -94.6075 -0.43127 -18.4478 -0.43127 54.49 41.3176 -18.4478 41.3176 5.95522 GPRESSAVG: 42447000 -93.236 0.621941 -17.5923 0.866856 53.6354 39.5478 -19.1525 40.0498 5.52626 TIMING: 42447000 CPU: 34862.5, 0.00930458/step Wall: 34862.5, 0.00930458/step, 19.5215 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42447000 1912.3927 10442.7841 6862.6141 100.1831 -81190.6040 367.4460 0.0000 0.0000 24549.5940 -36955.5899 311.9794 -61505.1839 -36777.7908 310.4657 -309.0165 -300.6164 351098.9179 -11.3874 -11.3581 LDB: ============= START OF LOAD BALANCING ============== 34867.7 LDB: ============== END OF LOAD BALANCING =============== 34867.7 LDB: =============== DONE WITH MIGRATION ================ 34867.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34868.1 LDB: Largest compute 454 load 0.041325 is 12.6% of average load 0.329214 LDB: Average compute 0.011237 is 3.4% of average load 0.329214 LDB: TIME 34868.1 LOAD: AVG 0.329214 MAX 0.353494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34868.1 LOAD: AVG 0.329214 MAX 0.353494 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34868.1 LOAD: AVG 0.329214 MAX 0.346824 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34868.1 LDB: =============== DONE WITH MIGRATION ================ 34868.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42447500 176.416 -92.7127 -59.5432 -92.7127 370.759 181.09 -59.5432 181.09 236.211 GPRESSURE: 42447500 266.171 -24.719 -153.878 -14.6623 412.612 -0.980792 54.8465 4.34307 175.05 PRESSAVG: 42447500 78.289 -19.8696 -57.5931 -19.8696 -10.362 103.246 -57.5931 103.246 9.19632 GPRESSAVG: 42447500 76.9385 -19.8625 -56.6307 -24.5579 -8.596 102.908 -57.0905 102.585 9.32194 TIMING: 42447500 CPU: 34867.1, 0.00932582/step Wall: 34867.1, 0.00932582/step, 19.5648 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42447500 1901.0177 10450.7976 6853.1049 85.9231 -81376.5095 591.5633 0.0000 0.0000 24489.7625 -37004.3404 311.2191 -61494.1029 -36817.0030 310.8542 261.1288 284.6111 349462.6211 25.7078 25.8881 PRESSURE: 42448000 237.983 -148.75 -206.784 -148.75 301.469 298.641 -206.784 298.641 232.302 GPRESSURE: 42448000 225.302 -229.456 -73.3413 -152.477 359.028 352.919 -370.767 52.531 280.354 PRESSAVG: 42448000 -7.22885 45.6709 -88.36 45.6709 -8.63873 28.89 -88.36 28.89 -44.3484 GPRESSAVG: 42448000 -7.01462 43.792 -88.604 45.8425 -9.71055 29.7852 -87.1942 29.5601 -43.0857 TIMING: 42448000 CPU: 34871.8, 0.00925554/step Wall: 34871.8, 0.00925554/step, 19.4161 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42448000 1885.6102 10346.8450 6905.5146 86.5118 -81495.2274 608.9080 0.0000 0.0000 24353.1070 -37308.7309 309.4825 -61661.8379 -37121.9137 309.9376 257.2513 288.2281 349181.4673 -20.0720 -19.9370 PRESSURE: 42448500 198.874 143.125 -137.825 143.125 -82.7094 -616.515 -137.825 -616.515 77.3791 GPRESSURE: 42448500 349.224 -115.288 -74.4189 199.235 -107.843 -652.845 -159.352 -538.343 -33.1482 PRESSAVG: 42448500 47.5876 37.6612 -3.08589 37.6612 -57.3013 28.142 -3.08589 28.142 28.9776 GPRESSAVG: 42448500 47.7277 37.7535 -4.92252 37.7525 -58.3168 28.1638 -3.48904 28.5573 30.4253 TIMING: 42448500 CPU: 34876.4, 0.00929225/step Wall: 34876.4, 0.00929225/step, 19.4918 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42448500 1895.6517 10401.0450 6855.1650 83.1411 -81480.6671 676.7555 0.0000 0.0000 24194.2980 -37374.6107 307.4643 -61568.9087 -37189.0622 308.8924 64.5145 69.4111 351105.8940 6.4213 6.6121 LDB: ============= START OF LOAD BALANCING ============== 34882.6 LDB: ============== END OF LOAD BALANCING =============== 34882.6 LDB: =============== DONE WITH MIGRATION ================ 34882.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34883 LDB: Largest compute 3083 load 0.043702 is 13.3% of average load 0.328942 LDB: Average compute 0.011233 is 3.4% of average load 0.328942 LDB: TIME 34883 LOAD: AVG 0.328942 MAX 0.3548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34883 LOAD: AVG 0.328942 MAX 0.3548 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34883 LOAD: AVG 0.328942 MAX 0.346721 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34883 LDB: =============== DONE WITH MIGRATION ================ 34883 Info: useSync: 1 useProxySync: 0 PRESSURE: 42449000 62.7908 64.0182 -305.663 64.0182 785.648 115.03 -305.663 115.03 67.2455 GPRESSURE: 42449000 51.7752 245.797 -181.689 169.109 713.178 32.6169 -77.7491 64.5059 190.168 PRESSAVG: 42449000 -7.95693 19.6217 -35.196 19.6217 20.6494 0.224554 -35.196 0.224555 9.60168 GPRESSAVG: 42449000 -10.4186 19.1704 -35.1592 17.4553 20.9872 0.913738 -33.9967 0.512436 8.33547 TIMING: 42449000 CPU: 34881.1, 0.0092984/step Wall: 34881.1, 0.0092984/step, 19.5034 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42449000 1898.9728 10436.8153 6823.6289 84.7944 -81960.3093 822.4471 0.0000 0.0000 24626.3982 -37267.2526 312.9555 -61893.6508 -37082.8812 309.4358 305.2282 318.3735 348874.3677 7.4314 6.3014 PRESSURE: 42449500 -79.579 215.663 97.1389 215.663 -217.352 309.79 97.1389 309.79 -401.65 GPRESSURE: 42449500 -114.719 65.199 137.486 151.041 -200.414 232.132 53.0892 262.992 -344.1 PRESSAVG: 42449500 11.6449 18.6806 -36.3355 18.6806 -23.8356 -3.95758 -36.3355 -3.95758 -13.5684 GPRESSAVG: 42449500 11.191 16.0884 -35.9246 18.1833 -22.8739 -2.67017 -36.9162 -2.946 -14.3872 TIMING: 42449500 CPU: 34885.7, 0.00925253/step Wall: 34885.7, 0.00925253/step, 19.4059 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42449500 1926.6336 10388.7119 6909.3521 84.1749 -81636.8782 652.4093 0.0000 0.0000 24423.1013 -37252.4951 310.3719 -61675.5963 -37077.0076 309.6299 -232.8603 -219.7444 350889.7842 -8.5864 -8.6900 WRITING COORDINATES TO DCD FILE AT STEP 42450000 WRITING COORDINATES TO RESTART FILE AT STEP 42450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42450000 -82.2181 -107.279 230.058 -107.279 49.5011 -230.572 230.058 -230.572 344.061 GPRESSURE: 42450000 -82.4722 -279.829 165.395 -107.715 8.29531 -183.099 232.787 -62.0952 425.813 PRESSAVG: 42450000 32.0051 41.4619 2.71832 41.4619 -14.0635 -34.3824 2.71832 -34.3824 30.4467 GPRESSAVG: 42450000 31.6744 44.5559 3.00401 40.3102 -13.9792 -33.8142 3.18968 -36.1903 29.8976 TIMING: 42450000 CPU: 34890.4, 0.00946198/step Wall: 34890.4, 0.00946198/step, 19.8439 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42450000 1875.3881 10476.4952 6855.4870 79.8038 -81589.6995 608.5387 0.0000 0.0000 24381.9763 -37312.0105 309.8493 -61693.9867 -37146.6894 308.6961 103.7812 117.2119 349891.9679 16.1294 15.8642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42450000 PRESSURE: 42450500 626.6 212.307 155.333 212.307 447.625 7.49619 155.333 7.49619 508.199 GPRESSURE: 42450500 672.149 194.015 93.3237 329.726 522.136 -54.2432 285.355 -120.171 503.168 PRESSAVG: 42450500 -7.88655 8.65243 -3.79732 8.65243 -30.2949 30.3642 -3.79732 30.3642 -0.704109 GPRESSAVG: 42450500 -7.25632 7.76477 -4.81834 8.77961 -31.7653 30.2022 -4.02219 28.5681 -0.998776 TIMING: 42450500 CPU: 34895, 0.00924604/step Wall: 34895, 0.00924604/step, 19.3897 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42450500 1928.0439 10443.2381 6800.6503 92.3204 -81807.0349 731.5650 0.0000 0.0000 24393.0810 -37418.1362 309.9904 -61811.2172 -37235.0314 308.8812 527.4747 565.8175 349208.4551 -12.9618 -13.3401 LDB: ============= START OF LOAD BALANCING ============== 34897.5 LDB: ============== END OF LOAD BALANCING =============== 34897.5 LDB: =============== DONE WITH MIGRATION ================ 34897.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34897.9 LDB: Largest compute 3084 load 0.041048 is 12.4% of average load 0.329806 LDB: Average compute 0.011251 is 3.4% of average load 0.329806 LDB: TIME 34897.9 LOAD: AVG 0.329806 MAX 0.348132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34897.9 LOAD: AVG 0.329806 MAX 0.348132 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34897.9 LOAD: AVG 0.329806 MAX 0.346396 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34897.9 LDB: =============== DONE WITH MIGRATION ================ 34897.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42451000 -363.837 -134.841 -85.5769 -134.841 499.19 -1.35381 -85.5769 -1.35381 161.491 GPRESSURE: 42451000 -332.24 7.17336 -215.653 9.05621 488.447 76.1542 54.0332 33.2626 175.533 PRESSAVG: 42451000 -16.9918 -21.8184 -28.7124 -21.8184 19.8166 2.26767 -28.7124 2.26767 18.5711 GPRESSAVG: 42451000 -15.9335 -22.9571 -27.3398 -20.3075 21.8184 2.23019 -27.3226 2.88359 18.6882 TIMING: 42451000 CPU: 34899.7, 0.00928998/step Wall: 34899.7, 0.00928997/step, 19.4806 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42451000 1905.3229 10428.8264 6889.7584 88.5634 -81371.0624 555.6889 0.0000 0.0000 24408.9548 -37093.9475 310.1922 -61502.9023 -36917.4398 310.0304 98.9481 110.5801 350140.1352 7.1320 8.1910 PRESSURE: 42451500 320.485 119.666 54.3415 119.666 -460.973 178.885 54.3415 178.885 246.242 GPRESSURE: 42451500 347.835 62.4441 52.2453 56.5599 -419.155 39.8312 111.814 108.228 272.187 PRESSAVG: 42451500 37.161 -15.8985 4.9335 -15.8985 22.7537 -13.9177 4.9335 -13.9177 -31.9024 GPRESSAVG: 42451500 36.3995 -17.0549 4.51773 -15.1681 23.7118 -14.8058 5.59129 -14.6321 -32.8195 TIMING: 42451500 CPU: 34904.3, 0.00928922/step Wall: 34904.3, 0.00928922/step, 19.4777 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42451500 1870.7727 10416.9621 6862.9739 98.6099 -81412.5720 543.7182 0.0000 0.0000 24377.5506 -37241.9847 309.7931 -61619.5353 -37060.5525 310.0075 35.2513 66.9557 350337.0308 9.3374 9.0973 PRESSURE: 42452000 580.694 280.49 167.487 280.49 520.86 290.603 167.487 290.603 503.787 GPRESSURE: 42452000 565.001 155.852 142.29 44.622 695.701 314.185 188.247 304.484 429.509 PRESSAVG: 42452000 25.1547 -43.1005 -47.5289 -43.1005 -3.19473 9.32397 -47.5289 9.32397 13.5441 GPRESSAVG: 42452000 27.2144 -41.4698 -48.758 -44.9629 -1.87603 8.93964 -47.6692 10.5533 12.4528 TIMING: 42452000 CPU: 34908.9, 0.00921558/step Wall: 34908.9, 0.00921558/step, 19.322 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42452000 1920.0477 10328.7839 6912.6529 92.3908 -81744.8151 834.7600 0.0000 0.0000 24235.7474 -37420.4323 307.9910 -61656.1797 -37247.7266 308.6282 535.1138 563.4035 349419.0267 11.8347 12.5971 LDB: ============= START OF LOAD BALANCING ============== 34912.3 LDB: ============== END OF LOAD BALANCING =============== 34912.3 LDB: =============== DONE WITH MIGRATION ================ 34912.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34912.7 LDB: Largest compute 454 load 0.041614 is 12.6% of average load 0.330002 LDB: Average compute 0.011242 is 3.4% of average load 0.330002 LDB: TIME 34912.7 LOAD: AVG 0.330002 MAX 0.363389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34912.7 LOAD: AVG 0.330002 MAX 0.363389 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34912.7 LOAD: AVG 0.330002 MAX 0.347723 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34912.7 LDB: =============== DONE WITH MIGRATION ================ 34912.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42452500 -309.019 -5.97033 10.5216 -5.97033 133.396 -274.678 10.5216 -274.678 188.03 GPRESSURE: 42452500 -23.9484 -82.231 -26.9649 7.2729 90.2715 -266.14 110.107 -225.119 66.7415 PRESSAVG: 42452500 -1.19628 -38.0701 -20.0346 -38.0701 37.63 -57.8442 -20.0346 -57.8442 -14.2126 GPRESSAVG: 42452500 -0.726451 -40.0622 -22.3065 -38.7149 36.5583 -58.1832 -19.8753 -57.81 -13.735 TIMING: 42452500 CPU: 34913.6, 0.00927781/step Wall: 34913.6, 0.00927781/step, 19.4512 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42452500 1935.9899 10326.0224 6847.5916 76.4759 -81526.1452 597.2059 0.0000 0.0000 24209.3656 -37533.4939 307.6558 -61742.8595 -37354.4919 309.6285 4.1356 44.3549 350136.0028 7.4070 7.3656 PRESSURE: 42453000 436.129 280.279 -355.425 280.279 -152.396 -428.271 -355.425 -428.271 94.5417 GPRESSURE: 42453000 448.872 157.853 -235.875 305.319 -47.0237 -409.413 -425.272 -212.66 9.33805 PRESSAVG: 42453000 19.1282 -13.8795 28.7625 -13.8795 -50.0968 -106.306 28.7625 -106.306 -1.90803 GPRESSAVG: 42453000 20.3754 -12.901 29.3738 -14.1049 -51.1417 -105.167 30.317 -103.819 -1.26585 TIMING: 42453000 CPU: 34918.2, 0.00926424/step Wall: 34918.2, 0.00926424/step, 19.4215 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42453000 1875.8597 10238.7101 6844.3245 89.7412 -81584.9581 510.0217 0.0000 0.0000 24471.9765 -37554.3244 310.9931 -62026.3008 -37369.0718 308.8669 126.0914 137.0623 349643.4136 -10.9589 -10.6774 PRESSURE: 42453500 -199.632 25.3283 11.8767 25.3283 509.478 -182.707 11.8767 -182.707 -58.5901 GPRESSURE: 42453500 -5.72793 -30.8421 49.7255 80.601 420.668 -33.6653 89.6227 -303.665 -81.8021 PRESSAVG: 42453500 22.7778 -34.5406 13.078 -34.5406 17.516 -38.4432 13.078 -38.4432 5.45065 GPRESSAVG: 42453500 21.8479 -34.3499 13.9988 -35.7906 17.1345 -38.6059 11.285 -36.9255 4.52481 TIMING: 42453500 CPU: 34922.8, 0.00923957/step Wall: 34922.8, 0.00923957/step, 19.3684 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42453500 1846.2271 10364.8634 6870.3508 84.9824 -81607.9471 623.7437 0.0000 0.0000 24308.3413 -37509.4385 308.9136 -61817.7797 -37334.5372 308.8356 83.7517 111.0460 350474.5413 15.2482 14.5024 LDB: ============= START OF LOAD BALANCING ============== 34927.1 LDB: ============== END OF LOAD BALANCING =============== 34927.1 LDB: =============== DONE WITH MIGRATION ================ 34927.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34927.5 LDB: Largest compute 1536 load 0.043605 is 13.2% of average load 0.330488 LDB: Average compute 0.011273 is 3.4% of average load 0.330488 LDB: TIME 34927.5 LOAD: AVG 0.330488 MAX 0.350477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34927.5 LOAD: AVG 0.330488 MAX 0.350477 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34927.5 LOAD: AVG 0.330488 MAX 0.347963 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34927.5 LDB: =============== DONE WITH MIGRATION ================ 34927.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42454000 221.203 13.1516 93.3875 13.1516 225.682 -87.1054 93.3875 -87.1054 390.315 GPRESSURE: 42454000 177.631 -15.1506 -18.7178 183.452 219.528 -29.3547 17.8329 -144.706 493.412 PRESSAVG: 42454000 30.4945 7.4957 56.6745 7.4957 16.4287 -33.3929 56.6745 -33.3929 -13.6728 GPRESSAVG: 42454000 32.0569 8.54691 56.1516 9.08937 17.1126 -33.7976 58.24 -32.1282 -14.4956 TIMING: 42454000 CPU: 34927.5, 0.00927905/step Wall: 34927.5, 0.00927905/step, 19.4499 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42454000 1801.9216 10492.1512 6845.6583 90.5904 -82002.4866 907.3472 0.0000 0.0000 24313.8810 -37550.9369 308.9840 -61864.8179 -37380.1120 309.0615 279.0666 296.8573 349442.0152 11.0835 11.5579 PRESSURE: 42454500 877.926 -58.3559 134.038 -58.3559 286.898 -67.4975 134.038 -67.4975 209.403 GPRESSURE: 42454500 863.715 171.444 196.99 -27.5314 242.01 -152.97 84.1921 -40.2772 315.654 PRESSAVG: 42454500 22.9794 0.629129 47.5783 0.629129 -28.0846 3.31647 47.5783 3.31647 17.4647 GPRESSAVG: 42454500 20.9283 -0.875956 48.0291 1.27149 -29.1492 3.70498 48.6269 2.4869 17.7038 TIMING: 42454500 CPU: 34932.1, 0.00923513/step Wall: 34932.1, 0.00923513/step, 19.3566 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42454500 1849.7808 10327.7691 6882.1442 90.1721 -81575.0324 702.8176 0.0000 0.0000 24437.7419 -37284.6068 310.5580 -61722.3487 -37111.5639 309.7837 458.0758 473.7928 349263.8732 4.1198 3.1610 WRITING COORDINATES TO DCD FILE AT STEP 42455000 WRITING COORDINATES TO RESTART FILE AT STEP 42455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42455000 303.061 -22.6425 -283.455 -22.6425 164.788 -74.9571 -283.455 -74.9571 -90.1179 GPRESSURE: 42455000 314.239 17.9579 -221.559 -74.9958 194.647 80.7553 -290.348 -159.619 -112.651 PRESSAVG: 42455000 29.9142 34.1729 -16.3256 34.1729 -50.4662 -58.7993 -16.3256 -58.7993 11.8524 GPRESSAVG: 42455000 29.6884 34.4264 -17.5299 31.7266 -50.1052 -59.2734 -15.9031 -58.2336 13.2233 TIMING: 42455000 CPU: 34936.7, 0.00929873/step Wall: 34936.7, 0.00929873/step, 19.4886 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42455000 1845.4190 10270.3313 6817.1206 98.3749 -81694.5712 771.1043 0.0000 0.0000 24440.9905 -37451.2306 310.5993 -61892.2211 -37273.1300 309.4342 125.9103 132.0784 350381.8922 -2.8999 -2.3978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42455000 LDB: ============= START OF LOAD BALANCING ============== 34942 LDB: ============== END OF LOAD BALANCING =============== 34942 LDB: =============== DONE WITH MIGRATION ================ 34942 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34942.3 LDB: Largest compute 1536 load 0.043126 is 13.0% of average load 0.330568 LDB: Average compute 0.011250 is 3.4% of average load 0.330568 LDB: TIME 34942.3 LOAD: AVG 0.330568 MAX 0.350467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34942.3 LOAD: AVG 0.330568 MAX 0.350467 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34942.3 LOAD: AVG 0.330568 MAX 0.348284 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34942.3 LDB: =============== DONE WITH MIGRATION ================ 34942.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42455500 161.97 -102.149 -196.52 -102.149 -156.164 270.272 -196.52 270.272 -232.315 GPRESSURE: 42455500 414.772 20.7791 -184.595 -73.287 -304.689 148.076 -161.856 209.826 -285.544 PRESSAVG: 42455500 8.20266 -27.7678 3.03665 -27.7678 40.92 -43.7042 3.03665 -43.7042 22.2669 GPRESSAVG: 42455500 8.55191 -25.1927 3.30069 -27.9187 37.9241 -43.6881 2.73163 -42.8723 22.8717 TIMING: 42455500 CPU: 34941.4, 0.0092297/step Wall: 34941.4, 0.0092297/step, 19.3426 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42455500 1917.2422 10315.2831 6849.7119 90.6826 -81357.0109 519.5970 0.0000 0.0000 24380.8288 -37283.6652 309.8347 -61664.4941 -37108.5536 309.0742 -75.5031 -58.4868 351590.7395 23.7965 23.1159 PRESSURE: 42456000 86.1505 374.925 249.098 374.925 39.877 -67.1737 249.098 -67.1737 -544.427 GPRESSURE: 42456000 118.073 432.592 326.885 307.564 125.67 -40.1281 98.6228 175.006 -594.926 PRESSAVG: 42456000 51.1365 -14.1216 36.1915 -14.1216 -72.7002 -10.0262 36.1915 -10.0262 10.2295 GPRESSAVG: 42456000 51.2437 -14.0219 35.4245 -14.3795 -73.0699 -10.7541 34.5992 -10.3062 10.2574 TIMING: 42456000 CPU: 34946, 0.00921184/step Wall: 34946, 0.00921185/step, 19.3039 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42456000 1877.1677 10268.8768 6832.2463 84.9036 -81435.8219 590.6625 0.0000 0.0000 24364.3073 -37417.6577 309.6248 -61781.9650 -37234.0223 309.7065 -139.4664 -117.0609 350763.4388 -3.7781 -3.8563 PRESSURE: 42456500 49.3206 -148.906 -103.542 -148.906 72.7796 -33.1695 -103.542 -33.1695 -530.244 GPRESSURE: 42456500 49.8591 20.2678 -129.89 -81.593 68.3477 -43.0935 -296.748 75.876 -426.334 PRESSAVG: 42456500 41.2584 -11.2862 24.1862 -11.2862 -18.9434 -7.28359 24.1862 -7.28359 -12.8741 GPRESSAVG: 42456500 41.0429 -10.2941 21.1499 -12.0933 -18.8092 -5.91475 24.2885 -5.21658 -13.9148 TIMING: 42456500 CPU: 34950.6, 0.00919564/step Wall: 34950.6, 0.00919564/step, 19.2687 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42456500 1895.6858 10253.6327 6922.8596 90.3419 -81597.1148 819.0967 0.0000 0.0000 24442.1464 -37173.3518 310.6140 -61615.4982 -36984.5279 309.0411 -136.0478 -102.7092 349501.1870 3.1470 2.7730 LDB: ============= START OF LOAD BALANCING ============== 34956.7 LDB: ============== END OF LOAD BALANCING =============== 34956.7 LDB: =============== DONE WITH MIGRATION ================ 34956.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34957.1 LDB: Largest compute 3083 load 0.042110 is 12.8% of average load 0.330162 LDB: Average compute 0.011255 is 3.4% of average load 0.330162 LDB: TIME 34957.1 LOAD: AVG 0.330162 MAX 0.353536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34957.1 LOAD: AVG 0.330162 MAX 0.353536 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34957.1 LOAD: AVG 0.330162 MAX 0.347832 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34957.1 LDB: =============== DONE WITH MIGRATION ================ 34957.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42457000 375.861 -185.394 12.5576 -185.394 -157.018 -271.113 12.5576 -271.113 -317.015 GPRESSURE: 42457000 241.184 -239.193 -61.3878 -148.935 -159.07 -199.418 142.986 -283.68 -133.401 PRESSAVG: 42457000 67.9749 -46.3474 -2.11585 -46.3474 -15.0062 -11.9371 -2.11585 -11.9371 13.0094 GPRESSAVG: 42457000 66.9471 -46.9307 -3.48929 -44.7197 -17.0001 -12.7162 -1.77439 -11.5969 14.0731 TIMING: 42457000 CPU: 34955.2, 0.00921456/step Wall: 34955.2, 0.00921456/step, 19.3071 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42457000 1935.9117 10461.7428 6946.4867 86.8136 -81645.6752 731.8833 0.0000 0.0000 24363.8103 -37119.0268 309.6185 -61482.8371 -36945.2002 308.8000 -32.7241 -17.0958 349866.9154 21.9927 21.3400 PRESSURE: 42457500 -0.849817 130.967 -341.36 130.967 33.9835 -61.2969 -341.36 -61.2969 91.9247 GPRESSURE: 42457500 81.1728 148.63 -309.622 206.409 165.646 -144.738 -284.541 -99.1826 -24.4425 PRESSAVG: 42457500 56.9059 -9.10374 -5.45848 -9.10374 -37.2462 73.297 -5.45848 73.297 -2.25625 GPRESSAVG: 42457500 56.9039 -9.9408 -1.94763 -7.5066 -37.8095 73.4891 -5.65532 72.2932 -4.87428 TIMING: 42457500 CPU: 34959.8, 0.00921012/step Wall: 34959.8, 0.00921012/step, 19.2965 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42457500 1880.8380 10554.0249 6883.1094 89.3001 -81636.9819 731.6266 0.0000 0.0000 24255.0417 -37243.0410 308.2362 -61498.0828 -37063.6104 310.4306 41.6861 74.1256 348652.9958 5.8011 4.7400 PRESSURE: 42458000 284.228 308.656 93.05 308.656 364.766 -33.7313 93.05 -33.7313 -316.68 GPRESSURE: 42458000 85.3425 367.414 159.856 248.371 476.846 -67.7437 -7.94378 -33.6415 -129.469 PRESSAVG: 42458000 -13.9441 18.3296 73.9556 18.3296 14.4012 -40.091 73.9556 -40.091 -4.73911 GPRESSAVG: 42458000 -15.409 20.0235 74.9987 16.3923 12.0327 -41.3891 74.3627 -38.9739 -3.97662 TIMING: 42458000 CPU: 34964.4, 0.00928447/step Wall: 34964.4, 0.00928447/step, 19.451 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42458000 1958.1656 10424.7352 6871.1740 97.5415 -81692.2077 877.1723 0.0000 0.0000 24110.2605 -37353.1587 306.3963 -61463.4192 -37179.8690 309.4734 110.7715 144.2398 350365.0908 -1.4273 -2.4510 PRESSURE: 42458500 103.559 -63.021 238.909 -63.021 -157.717 -180.852 238.909 -180.852 306.529 GPRESSURE: 42458500 161.611 -298.14 259.418 -252.666 -171.978 -74.4666 304.25 -343.38 331.556 PRESSAVG: 42458500 -42.2136 -56.418 -34.6246 -56.418 -17.2647 -37.5226 -34.6246 -37.5226 12.601 GPRESSAVG: 42458500 -41.3375 -56.1303 -34.8936 -57.9356 -16.2905 -37.4901 -34.196 -39.6504 11.6933 TIMING: 42458500 CPU: 34969.1, 0.00928719/step Wall: 34969.1, 0.00928719/step, 19.4554 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42458500 1898.7120 10307.2321 6867.9016 90.4122 -81680.0818 731.1962 0.0000 0.0000 24181.7058 -37602.9219 307.3043 -61784.6277 -37426.8792 308.7166 84.1239 107.0634 350458.2891 -15.6258 -15.3115 LDB: ============= START OF LOAD BALANCING ============== 34971.5 LDB: ============== END OF LOAD BALANCING =============== 34971.5 LDB: =============== DONE WITH MIGRATION ================ 34971.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34971.9 LDB: Largest compute 3084 load 0.042769 is 13.0% of average load 0.330213 LDB: Average compute 0.011244 is 3.4% of average load 0.330213 LDB: TIME 34971.9 LOAD: AVG 0.330213 MAX 0.353812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34971.9 LOAD: AVG 0.330213 MAX 0.353812 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34971.9 LOAD: AVG 0.330213 MAX 0.346813 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34971.9 LDB: =============== DONE WITH MIGRATION ================ 34971.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42459000 -336.481 83.8175 -225.578 83.8175 -224.598 -204.968 -225.578 -204.968 -583.361 GPRESSURE: 42459000 -374.452 -164.874 -383.981 -8.95965 -212.798 -176.103 -201.465 -332.099 -488.924 PRESSAVG: 42459000 3.47888 -20.7306 -2.16591 -20.7306 -0.161434 -14.991 -2.16591 -14.991 14.4758 GPRESSAVG: 42459000 3.06651 -21.0789 -2.30759 -19.5543 0.994906 -14.5772 -2.43684 -14.6959 14.9463 TIMING: 42459000 CPU: 34973.7, 0.00922144/step Wall: 34973.7, 0.00922144/step, 19.3164 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42459000 1954.3895 10345.7835 6851.6170 85.5831 -81422.4930 629.9766 0.0000 0.0000 24206.8327 -37348.3107 307.6236 -61555.1433 -37173.0794 308.5325 -381.4800 -358.7245 351604.5215 5.9311 6.3359 PRESSURE: 42459500 7.34334 226.903 -81.214 226.903 26.7469 32.8994 -81.214 32.8994 -445.255 GPRESSURE: 42459500 -95.6809 140.755 13.873 132.269 155.859 -30.1108 30.1398 134.164 -398.842 PRESSAVG: 42459500 53.551 13.4232 -14.8071 13.4232 9.13925 20.3724 -14.8071 20.3724 23.5582 GPRESSAVG: 42459500 54.7502 13.4169 -14.5081 15.0654 10.4116 20.2746 -13.8645 21.9613 23.9069 TIMING: 42459500 CPU: 34978.3, 0.00924376/step Wall: 34978.3, 0.00924376/step, 19.3618 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42459500 1953.8568 10377.0161 6880.2157 85.4875 -81456.7219 467.2127 0.0000 0.0000 24281.4759 -37411.4572 308.5722 -61692.9332 -37234.1900 308.2023 -137.0548 -112.8878 350955.5504 28.7495 29.6896 WRITING COORDINATES TO DCD FILE AT STEP 42460000 WRITING COORDINATES TO RESTART FILE AT STEP 42460000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42460000 -136.44 293.377 -109.45 293.377 1.43778 -150.003 -109.45 -150.003 -222.439 GPRESSURE: 42460000 -160.466 204.854 -199.398 319.623 32.8345 -155.866 21.3172 -123.955 -249.557 PRESSAVG: 42460000 -29.3773 19.3584 -14.6064 19.3584 14.2332 -35.8098 -14.6064 -35.8098 -19.5404 GPRESSAVG: 42460000 -30.6107 19.6818 -15.9144 19.2902 14.7531 -34.7044 -14.2942 -36.5676 -20.185 TIMING: 42460000 CPU: 34982.9, 0.00922747/step Wall: 34982.9, 0.00922747/step, 19.3264 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42460000 1919.3594 10516.2742 6823.3814 97.6281 -81664.0932 602.1583 0.0000 0.0000 24470.7816 -37234.5103 310.9779 -61705.2919 -37063.4429 308.8142 -119.1471 -125.7294 350578.5992 -11.5615 -12.0142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42460000 WRITING VELOCITIES TO RESTART FILE AT STEP 42460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 34986.3 LDB: ============== END OF LOAD BALANCING =============== 34986.3 LDB: =============== DONE WITH MIGRATION ================ 34986.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34986.7 LDB: Largest compute 1140 load 0.042363 is 12.9% of average load 0.327894 LDB: Average compute 0.011193 is 3.4% of average load 0.327894 LDB: TIME 34986.7 LOAD: AVG 0.327894 MAX 0.354626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 34986.7 LOAD: AVG 0.327894 MAX 0.354626 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 34986.7 LOAD: AVG 0.327894 MAX 0.345672 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 34986.7 LDB: =============== DONE WITH MIGRATION ================ 34986.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42460500 397.166 103.84 -380.281 103.84 119.55 275.397 -380.281 275.397 182.77 GPRESSURE: 42460500 397.824 -145.159 -402.882 91.4576 188.157 286.863 -400.978 361.656 201.881 PRESSAVG: 42460500 -12.7777 32.2724 -40.1837 32.2724 41.442 -1.01501 -40.1837 -1.01501 37.6684 GPRESSAVG: 42460500 -12.0213 31.5011 -40.0675 32.7962 41.6198 -1.55948 -39.9726 -0.00884559 37.4247 TIMING: 42460500 CPU: 34987.5, 0.00927676/step Wall: 34987.5, 0.00927676/step, 19.4284 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42460500 1870.9366 10346.0659 6888.5985 94.8239 -81525.0069 752.2826 0.0000 0.0000 24565.2537 -37007.0458 312.1784 -61572.2995 -36827.9505 310.0602 233.1619 262.6208 350073.4388 22.1109 22.3411 PRESSURE: 42461000 203.934 27.4288 13.8123 27.4288 -317.45 129.61 13.8123 129.61 25.6507 GPRESSURE: 42461000 150.735 -51.5316 -35.4172 -65.8599 -209.479 4.07416 106.64 198.794 68.9376 PRESSAVG: 42461000 8.0495 6.48454 -20.746 6.48454 -51.4988 36.883 -20.746 36.883 9.1244 GPRESSAVG: 42461000 9.1794 4.46393 -20.1015 7.56794 -49.1828 37.8462 -21.1332 37.7897 8.38012 TIMING: 42461000 CPU: 34992.1, 0.0092138/step Wall: 34992.1, 0.0092138/step, 19.2952 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42461000 1894.6961 10419.4001 6917.6161 90.9197 -81173.3086 525.3057 0.0000 0.0000 24455.5172 -36869.8538 310.7839 -61325.3711 -36693.7126 310.8507 -29.2886 3.3981 350965.7495 -11.4416 -10.5411 PRESSURE: 42461500 258.326 -164.117 243.377 -164.117 -327.962 38.5464 243.377 38.5464 -109.913 GPRESSURE: 42461500 217.081 -166.512 170.319 -171.502 -219.54 210.081 240.608 92.7879 -94.3142 PRESSAVG: 42461500 50.6425 25.0779 -10.6728 25.0779 -22.4379 88.2876 -10.6728 88.2876 16.3169 GPRESSAVG: 42461500 52.0399 27.0221 -8.12422 24.4513 -22.7385 88.1521 -9.76001 89.9774 15.7276 TIMING: 42461500 CPU: 34996.8, 0.0092138/step Wall: 34996.8, 0.0092138/step, 19.294 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42461500 1908.5749 10417.0116 6833.9118 87.5640 -81516.7976 801.6431 0.0000 0.0000 24390.7354 -37077.3568 309.9606 -61468.0923 -36899.2445 311.1373 -59.8500 -32.2578 349574.5845 14.8405 15.0097 LDB: ============= START OF LOAD BALANCING ============== 35001 LDB: ============== END OF LOAD BALANCING =============== 35001 LDB: =============== DONE WITH MIGRATION ================ 35001 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35001.4 LDB: Largest compute 3083 load 0.041883 is 12.7% of average load 0.330434 LDB: Average compute 0.011286 is 3.4% of average load 0.330434 LDB: TIME 35001.4 LOAD: AVG 0.330434 MAX 0.352627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35001.4 LOAD: AVG 0.330434 MAX 0.352627 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35001.4 LOAD: AVG 0.330434 MAX 0.347962 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35001.4 LDB: =============== DONE WITH MIGRATION ================ 35001.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42462000 103.307 -59.2611 176.718 -59.2611 -238.687 -74.719 176.718 -74.719 281.115 GPRESSURE: 42462000 254.896 -45.7362 133.289 -75.4282 -334.18 -99.1051 322.947 -105.995 298.668 PRESSAVG: 42462000 23.218 62.2601 -50.7363 62.2601 23.1085 3.98635 -50.7363 3.98635 2.63636 GPRESSAVG: 42462000 23.4413 62.5939 -51.9263 62.8107 22.9785 3.93991 -49.8103 2.65587 3.6868 TIMING: 42462000 CPU: 35001.4, 0.00926084/step Wall: 35001.4, 0.00926084/step, 19.3912 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42462000 1895.8299 10371.0734 6840.4657 89.2924 -81476.2042 818.5283 0.0000 0.0000 24499.5115 -36961.5030 311.3430 -61461.0145 -36787.4839 310.4448 48.5785 73.1283 349993.9459 16.3210 16.7022 PRESSURE: 42462500 -58.1737 -344.847 102.138 -344.847 -423.47 -151.712 102.138 -151.712 518.54 GPRESSURE: 42462500 74.3321 -294.407 193.622 -288.517 -476.449 -356.778 -63.5503 -21.9835 507.482 PRESSAVG: 42462500 17.1217 10.8316 16.8767 10.8316 -22.536 -2.45347 16.8767 -2.45347 -2.56592 GPRESSAVG: 42462500 16.7609 11.9612 16.6711 10.9861 -22.397 -0.249449 14.8503 -2.70076 -2.85948 TIMING: 42462500 CPU: 35006, 0.00925546/step Wall: 35006, 0.00925546/step, 19.3786 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42462500 1877.2290 10308.3320 6828.6603 93.0837 -81154.5898 453.6898 0.0000 0.0000 24275.9066 -37317.6884 308.5014 -61593.5950 -37138.9380 309.5540 12.2989 35.1216 351297.4548 -2.6601 -2.8319 PRESSURE: 42463000 -355.273 -93.8085 -112.391 -93.8085 119.609 134.048 -112.391 134.048 20.9418 GPRESSURE: 42463000 -139.82 -195.673 5.10727 -3.52302 -34.2197 138.328 -225.303 -41.0759 -12.7155 PRESSAVG: 42463000 -4.35727 7.20217 -10.9699 7.20217 10.6937 5.33074 -10.9699 5.33074 1.97349 GPRESSAVG: 42463000 -3.96222 8.83765 -13.482 5.99035 9.86353 5.29776 -10.4214 7.63827 2.81954 TIMING: 42463000 CPU: 35010.6, 0.00924593/step Wall: 35010.6, 0.00924593/step, 19.3574 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42463000 1901.0918 10468.4739 6869.5742 104.2167 -81293.9378 489.4462 0.0000 0.0000 24516.0459 -36945.0891 311.5531 -61461.1350 -36770.5943 310.5345 -71.5739 -62.2518 350708.1803 2.7700 2.9070 LDB: ============= START OF LOAD BALANCING ============== 35015.9 LDB: ============== END OF LOAD BALANCING =============== 35015.9 LDB: =============== DONE WITH MIGRATION ================ 35015.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35016.3 LDB: Largest compute 480 load 0.039820 is 12.1% of average load 0.330288 LDB: Average compute 0.011279 is 3.4% of average load 0.330288 LDB: TIME 35016.3 LOAD: AVG 0.330288 MAX 0.351835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35016.3 LOAD: AVG 0.330288 MAX 0.351835 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35016.3 LOAD: AVG 0.330288 MAX 0.347982 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35016.3 LDB: =============== DONE WITH MIGRATION ================ 35016.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42463500 -56.4142 -360.705 5.23962 -360.705 -259.961 -53.0407 5.23962 -53.0407 34.1122 GPRESSURE: 42463500 -52.7568 -22.3147 -7.665 -398.085 -166.91 -65.7789 -54.6722 158.904 -42.5025 PRESSAVG: 42463500 49.8028 -14.23 -33.8765 -14.23 -45.9345 40.672 -33.8765 40.672 -2.84649 GPRESSAVG: 42463500 48.3454 -14.4867 -34.5513 -13.6496 -44.1325 37.879 -29.889 39.316 -4.11283 TIMING: 42463500 CPU: 35015.3, 0.00934899/step Wall: 35015.3, 0.00934899/step, 19.5718 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42463500 1948.7461 10376.6500 6874.4668 83.2368 -80978.5541 323.9687 0.0000 0.0000 24364.5245 -37006.9613 309.6275 -61371.4858 -36817.1241 310.2418 -94.0876 -87.3898 350460.6463 0.3406 0.0334 PRESSURE: 42464000 -588.339 54.8694 -239.686 54.8694 -216.184 -153.756 -239.686 -153.756 -296.189 GPRESSURE: 42464000 -502.623 -37.1591 -219.735 14.0834 -254.827 -71.1769 -212.907 0.0705999 -318.538 PRESSAVG: 42464000 45.2315 29.2586 47.3191 29.2586 -36.9721 8.20641 47.3191 8.20641 -0.886833 GPRESSAVG: 42464000 46.2298 26.3924 46.7891 26.9176 -39.2153 11.366 47.6584 6.54919 -2.07531 TIMING: 42464000 CPU: 35019.9, 0.0092381/step Wall: 35019.9, 0.0092381/step, 19.3384 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42464000 1928.4462 10590.0630 6957.0533 92.8543 -81489.8047 558.3507 0.0000 0.0000 24735.9635 -36627.0737 314.3478 -61363.0371 -36448.6547 311.5847 -366.9040 -358.6629 349609.4419 2.4575 1.6464 PRESSURE: 42464500 -27.6963 -310.606 -134.18 -310.606 -109.281 -23.934 -134.18 -23.934 -164.218 GPRESSURE: 42464500 -213.766 -234.83 -144.622 -157.878 26.8472 18.7811 -126.946 167.058 -127.987 PRESSAVG: 42464500 -10.1038 33.9055 25.7919 33.9055 26.4454 46.0132 25.7919 46.0132 16.4417 GPRESSAVG: 42464500 -9.64831 34.5057 26.2107 33.7791 26.3791 46.9237 23.8003 47.4863 17.2343 TIMING: 42464500 CPU: 35024.6, 0.00927906/step Wall: 35024.6, 0.00927906/step, 19.4229 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42464500 1940.5523 10406.9242 6873.3137 98.2591 -81386.7989 597.0799 0.0000 0.0000 24579.1364 -36891.5333 312.3549 -61470.6698 -36711.7215 311.9332 -100.3985 -104.9688 349761.0993 10.9278 11.3217 LDB: ============= START OF LOAD BALANCING ============== 35030.7 LDB: ============== END OF LOAD BALANCING =============== 35030.7 LDB: =============== DONE WITH MIGRATION ================ 35030.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35031.1 LDB: Largest compute 3083 load 0.044393 is 13.5% of average load 0.330056 LDB: Average compute 0.011264 is 3.4% of average load 0.330056 LDB: TIME 35031.1 LOAD: AVG 0.330056 MAX 0.349305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35031.1 LOAD: AVG 0.330056 MAX 0.349305 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35031.1 LOAD: AVG 0.330056 MAX 0.347569 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35031.1 LDB: =============== DONE WITH MIGRATION ================ 35031.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42465000 WRITING COORDINATES TO RESTART FILE AT STEP 42465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42465000 -155.326 103.586 278.564 103.586 -137.535 142.083 278.564 142.083 570.565 GPRESSURE: 42465000 -161.078 132.502 217.589 123.46 28.7749 114.541 35.7615 76.2854 455.798 PRESSAVG: 42465000 -17.3916 -0.393837 7.48495 -0.393837 -54.3237 32.263 7.48495 32.263 -1.34017 GPRESSAVG: 42465000 -16.8773 0.0719126 7.54238 -2.1739 -54.9997 32.258 8.07443 31.3886 -0.840084 TIMING: 42465000 CPU: 35029.2, 0.00928617/step Wall: 35029.2, 0.00928617/step, 19.4365 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42465000 1913.3080 10537.1470 6882.2596 87.3194 -81338.2412 564.5443 0.0000 0.0000 24386.2627 -36967.4002 309.9038 -61353.6628 -36790.0075 310.8153 92.5680 107.8316 349581.5855 -24.3518 -24.2391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42465000 PRESSURE: 42465500 -264.441 325.543 -63.437 325.543 -724.832 -63.8172 -63.437 -63.8172 -320.753 GPRESSURE: 42465500 -239.505 539.324 -181.178 188.182 -688.306 -105.2 -17.479 -192.331 -269.183 PRESSAVG: 42465500 -35.1022 38.6898 -14.6524 38.6898 80.9721 -33.8412 -14.6524 -33.8412 -15.2877 GPRESSAVG: 42465500 -36.1187 39.5501 -14.7156 38.5201 82.263 -34.5487 -11.967 -33.0004 -14.1063 TIMING: 42465500 CPU: 35033.8, 0.00924972/step Wall: 35033.8, 0.00924972/step, 19.3589 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42465500 1985.9834 10492.8416 6937.4881 94.1817 -81082.2718 408.3792 0.0000 0.0000 24193.4463 -36969.9515 307.4535 -61163.3979 -36797.5337 310.6294 -436.6756 -398.9977 350571.7609 10.1941 10.6793 PRESSURE: 42466000 -156.767 222.961 89.212 222.961 -152.59 -67.8665 89.212 -67.8665 -613.774 GPRESSURE: 42466000 -37.5537 259.373 2.66272 118.939 -201.744 -26.6406 -106.656 -182.131 -588.561 PRESSAVG: 42466000 -25.8229 -0.291158 -16.5695 -0.291157 -7.82593 53.8078 -16.5695 53.8078 -20.4799 GPRESSAVG: 42466000 -26.1231 -1.74606 -15.2711 0.722745 -7.04696 54.3799 -17.9305 54.3588 -21.2139 TIMING: 42466000 CPU: 35038.5, 0.00923756/step Wall: 35038.5, 0.00923756/step, 19.3322 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42466000 1930.9126 10394.9314 6911.0974 88.7372 -81408.4591 604.4823 0.0000 0.0000 24241.6127 -37236.6855 308.0656 -61478.2982 -37065.4545 309.7972 -307.7103 -275.9527 350783.8777 -18.0429 -18.1280 PRESSURE: 42466500 138.037 66.8326 107.284 66.8326 -128.073 176.992 107.284 176.992 -133.183 GPRESSURE: 42466500 224.154 14.7079 42.7075 -37.5404 -104.523 75.8991 5.81395 234.967 -128.089 PRESSAVG: 42466500 25.0523 -27.3634 -27.1806 -27.3634 1.47221 25.0847 -27.1806 25.0847 -15.9494 GPRESSAVG: 42466500 26.398 -28.8004 -25.5496 -28.4435 -1.0923 25.183 -28.2972 28.0618 -16.1404 TIMING: 42466500 CPU: 35043.1, 0.00927362/step Wall: 35043.1, 0.00927362/step, 19.4063 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42466500 1936.5776 10472.9289 6824.9116 101.6401 -81378.1991 568.0612 0.0000 0.0000 24394.8328 -37079.2470 310.0127 -61474.0797 -36910.2570 309.2444 -41.0728 -2.8196 350069.7752 3.5250 3.0551 LDB: ============= START OF LOAD BALANCING ============== 35045.6 LDB: ============== END OF LOAD BALANCING =============== 35045.6 LDB: =============== DONE WITH MIGRATION ================ 35045.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35045.9 LDB: Largest compute 3083 load 0.042028 is 12.8% of average load 0.329554 LDB: Average compute 0.011236 is 3.4% of average load 0.329554 LDB: TIME 35045.9 LOAD: AVG 0.329554 MAX 0.352535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35045.9 LOAD: AVG 0.329554 MAX 0.352535 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35045.9 LOAD: AVG 0.329554 MAX 0.346731 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35045.9 LDB: =============== DONE WITH MIGRATION ================ 35045.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42467000 116 -42.3657 -102.363 -42.3657 210.274 -201.791 -102.363 -201.791 425.721 GPRESSURE: 42467000 218.765 -28.0937 3.55141 46.2317 242.031 -104.104 -154.129 -161.489 307.08 PRESSAVG: 42467000 -26.8076 13.7439 18.0889 13.7439 -22.6333 -15.9203 18.0889 -15.9203 5.25219 GPRESSAVG: 42467000 -29.1411 12.8119 16.1397 17.1367 -22.2229 -15.1748 19.757 -16.1504 6.94591 TIMING: 42467000 CPU: 35047.7, 0.00928625/step Wall: 35047.7, 0.00928625/step, 19.4315 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42467000 1873.1405 10467.3544 6944.5866 91.7286 -81373.9772 534.2328 0.0000 0.0000 24493.3821 -36969.5521 311.2651 -61462.9342 -36798.3006 310.2651 250.6650 255.9587 349444.8846 -14.7296 -14.8060 PRESSURE: 42467500 -78.1412 -27.2711 -229.284 -27.2711 -152.183 589.035 -229.284 589.035 102.604 GPRESSURE: 42467500 -13.8632 41.1977 -368.965 -126.141 -153.962 423.894 -50.8403 484.606 78.4487 PRESSAVG: 42467500 7.46175 52.6259 -27.0698 52.6259 -16.9337 69.454 -27.0698 69.454 -11.3058 GPRESSAVG: 42467500 8.79296 52.4607 -24.1058 52.3305 -17.5449 69.1258 -27.5887 68.6505 -12.3572 TIMING: 42467500 CPU: 35052.4, 0.00925443/step Wall: 35052.4, 0.00925443/step, 19.3636 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42467500 1891.8172 10337.9292 6913.2402 96.1086 -81053.6982 360.9831 0.0000 0.0000 24357.5551 -37096.0647 309.5390 -61453.6199 -36910.5682 310.5258 -42.5735 -29.7923 350483.7690 -6.9259 -7.0364 PRESSURE: 42468000 -118.808 94.4259 -41.877 94.4259 -330.031 92.217 -41.877 92.217 -260.058 GPRESSURE: 42468000 -8.01525 -120.217 -89.9924 -114.643 -380.863 169.601 13.3597 249.415 -259.292 PRESSAVG: 42468000 29.8757 28.7697 -52.2335 28.7697 -8.5287 38.7249 -52.2335 38.7249 -6.79633 GPRESSAVG: 42468000 31.7316 29.3566 -51.6266 30.254 -8.22293 39.0446 -53.3362 38.1059 -5.80041 TIMING: 42468000 CPU: 35057, 0.00927178/step Wall: 35057, 0.00927178/step, 19.3986 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42468000 1977.8424 10323.6340 6880.9216 83.4895 -81451.6812 617.7291 0.0000 0.0000 24379.8274 -37188.2373 309.8220 -61568.0646 -37008.4603 309.3493 -236.2990 -216.0568 350555.7938 4.8502 5.9028 LDB: ============= START OF LOAD BALANCING ============== 35060.4 LDB: ============== END OF LOAD BALANCING =============== 35060.4 LDB: =============== DONE WITH MIGRATION ================ 35060.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35060.8 LDB: Largest compute 3020 load 0.043933 is 13.3% of average load 0.329150 LDB: Average compute 0.011256 is 3.4% of average load 0.329150 LDB: TIME 35060.8 LOAD: AVG 0.32915 MAX 0.364735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35060.8 LOAD: AVG 0.32915 MAX 0.364735 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35060.8 LOAD: AVG 0.32915 MAX 0.3468 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35060.8 LDB: =============== DONE WITH MIGRATION ================ 35060.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42468500 71.4673 547.958 -115.264 547.958 -753.109 -38.3534 -115.264 -38.3534 27.3553 GPRESSURE: 42468500 65.9001 391.658 -1.93054 321.972 -604.323 -132.952 -11.8584 -50.5182 15.2732 PRESSAVG: 42468500 18.6422 19.8164 4.46937 19.8164 -40.1329 12.1678 4.46937 12.1678 18.8837 GPRESSAVG: 42468500 19.3331 20.3419 4.83707 17.1377 -38.2587 11.7683 4.59556 11.9063 19.9868 TIMING: 42468500 CPU: 35061.7, 0.00933373/step Wall: 35061.7, 0.00933374/step, 19.527 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42468500 1919.8578 10350.9712 6852.1958 85.2397 -81187.0488 489.1966 0.0000 0.0000 24394.0690 -37095.5187 310.0030 -61489.5878 -36911.5740 308.7695 -218.0956 -174.3832 350356.4128 -0.8690 0.3537 PRESSURE: 42469000 53.2192 -214.668 273.362 -214.668 180.22 -277.066 273.362 -277.066 277.11 GPRESSURE: 42469000 153.13 -338.375 207.211 -352.163 314.627 -124.215 247.717 -369.785 147.856 PRESSAVG: 42469000 28.9931 -37.3405 -7.55078 -37.3405 -12.9475 -78.1576 -7.55078 -78.1576 -18.8122 GPRESSAVG: 42469000 27.5481 -36.3014 -6.28757 -36.6083 -13.651 -77.7025 -8.32388 -79.8144 -18.9692 TIMING: 42469000 CPU: 35066.3, 0.00925863/step Wall: 35066.3, 0.00925863/step, 19.3685 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42469000 1895.0514 10511.5825 6816.1866 91.0825 -81412.6229 690.8393 0.0000 0.0000 24228.1776 -37179.7029 307.8948 -61407.8805 -36998.0969 309.2032 170.1831 205.2043 349586.3051 -0.9222 -1.6907 PRESSURE: 42469500 386.129 -298.62 -137.222 -298.62 216.431 310.363 -137.222 310.363 -219.08 GPRESSURE: 42469500 480.317 -244.702 -33.3089 -235.928 119.231 390.682 -116.72 222.85 -171.133 PRESSAVG: 42469500 37.6301 -53.5458 -54.1448 -53.5458 -42.9937 54.8468 -54.1448 54.8468 -2.10214 GPRESSAVG: 42469500 36.1215 -52.727 -54.1289 -52.3414 -42.2195 54.0962 -53.851 53.5621 -2.14847 TIMING: 42469500 CPU: 35070.9, 0.00921869/step Wall: 35070.9, 0.00921868/step, 19.2837 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42469500 1873.7093 10434.7357 6966.9442 85.6688 -81344.1870 517.9360 0.0000 0.0000 24401.8026 -37063.3903 310.1013 -61465.1929 -36887.8384 309.9000 127.8262 142.8051 350155.1381 -2.4886 -2.7488 LDB: ============= START OF LOAD BALANCING ============== 35075.2 LDB: ============== END OF LOAD BALANCING =============== 35075.2 LDB: =============== DONE WITH MIGRATION ================ 35075.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35075.6 LDB: Largest compute 1184 load 0.041848 is 12.7% of average load 0.330052 LDB: Average compute 0.011253 is 3.4% of average load 0.330052 LDB: TIME 35075.6 LOAD: AVG 0.330052 MAX 0.358359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35075.6 LOAD: AVG 0.330052 MAX 0.358359 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35075.6 LOAD: AVG 0.330052 MAX 0.347992 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35075.6 LDB: =============== DONE WITH MIGRATION ================ 35075.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42470000 WRITING COORDINATES TO RESTART FILE AT STEP 42470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42470000 520.983 -20.6369 -325.391 -20.6369 83.4082 67.6237 -325.391 67.6237 285.807 GPRESSURE: 42470000 321.199 16.4925 -116.554 51.8222 127.98 153.711 -247.45 100.114 505.063 PRESSAVG: 42470000 79.8151 20.5954 -44.03 20.5954 -35.7672 18.1734 -44.03 18.1734 -14.1244 GPRESSAVG: 42470000 81.3267 20.2112 -43.3048 22.0322 -36.2794 17.6787 -45.1747 19.1229 -14.105 TIMING: 42470000 CPU: 35075.5, 0.00929828/step Wall: 35075.5, 0.00929829/step, 19.4489 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42470000 1941.5434 10405.0514 6891.9084 83.8846 -81569.4454 824.7198 0.0000 0.0000 24482.8695 -36939.4682 311.1315 -61422.3377 -36759.9308 310.8702 296.7326 318.0807 350318.2751 9.9745 10.3141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42470000 PRESSURE: 42470500 17.6911 64.3028 5.53831 64.3028 2.49551 -100.596 5.53831 -100.596 491.704 GPRESSURE: 42470500 9.56353 62.2889 -110.8 202.866 119.854 -169.968 98.3808 -122.837 351.465 PRESSAVG: 42470500 42.6657 2.22065 31.8491 2.22065 -60.1422 -0.730684 31.8491 -0.730684 -19.705 GPRESSAVG: 42470500 42.1684 -0.750416 31.3262 1.44458 -60.3354 -1.50583 31.8039 -1.51424 -19.1845 TIMING: 42470500 CPU: 35080.2, 0.00921761/step Wall: 35080.2, 0.00921761/step, 19.2789 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42470500 1942.6848 10507.8120 6921.0254 93.6801 -81370.2259 552.7349 0.0000 0.0000 24429.8791 -36922.4096 310.4581 -61352.2887 -36750.6175 310.9037 170.6301 160.2940 350505.5459 -12.3939 -12.4505 PRESSURE: 42471000 -41.9899 -171.937 -108.956 -171.937 -173.625 -97.9304 -108.956 -97.9304 -370.774 GPRESSURE: 42471000 53.2565 24.8311 -256.109 44.7294 -269.013 -169.301 -160.8 -69.4824 -322.065 PRESSAVG: 42471000 24.5937 2.05785 22.5115 2.05785 -18.245 50.8906 22.5115 50.8906 -6.74526 GPRESSAVG: 42471000 24.4783 3.41808 23.42 0.792001 -21.6437 50.1349 23.7826 52.3066 -6.18494 TIMING: 42471000 CPU: 35084.8, 0.00921243/step Wall: 35084.8, 0.00921242/step, 19.2668 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42471000 1906.6024 10346.4142 6884.0449 80.2293 -81184.9953 576.3410 0.0000 0.0000 24419.1705 -36972.1931 310.3220 -61391.3636 -36808.6032 310.7597 -195.4630 -179.2738 351193.1246 -0.1322 -1.1168 LDB: ============= START OF LOAD BALANCING ============== 35090 LDB: ============== END OF LOAD BALANCING =============== 35090 LDB: =============== DONE WITH MIGRATION ================ 35090 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35090.3 LDB: Largest compute 454 load 0.043082 is 13.0% of average load 0.330221 LDB: Average compute 0.011286 is 3.4% of average load 0.330221 LDB: TIME 35090.3 LOAD: AVG 0.330221 MAX 0.357826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35090.4 LOAD: AVG 0.330221 MAX 0.357826 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35090.4 LOAD: AVG 0.330221 MAX 0.347279 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35090.4 LDB: =============== DONE WITH MIGRATION ================ 35090.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42471500 -156.616 72.3692 185.419 72.3692 -95.0059 85.1296 185.419 85.1296 172.781 GPRESSURE: 42471500 -11.8682 42.9895 140.442 35.8438 -19.9884 146.92 310.972 57.4316 13.0368 PRESSAVG: 42471500 25.0214 -40.345 7.18312 -40.345 -15.1077 -12.33 7.18312 -12.33 31.434 GPRESSAVG: 42471500 24.5637 -40.1552 9.84759 -40.2785 -15.3 -12.822 7.44835 -10.8399 30.8739 TIMING: 42471500 CPU: 35089.4, 0.00922051/step Wall: 35089.4, 0.00922051/step, 19.2824 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42471500 1900.9195 10348.9942 6880.7660 85.3683 -81255.7757 526.7099 0.0000 0.0000 24351.2423 -37161.7755 309.4588 -61513.0177 -36985.8912 310.2261 -26.2804 -6.2733 349822.6951 13.7826 13.3792 PRESSURE: 42472000 -448.923 -195.764 119.447 -195.764 -388.755 186.131 119.447 186.131 -218.839 GPRESSURE: 42472000 -418.733 -223.198 48.5159 -248.968 -350.815 322.847 295.62 7.7798 -302.211 PRESSAVG: 42472000 23.2355 18.1899 37.06 18.1899 -5.69171 -18.4138 37.06 -18.4138 -11.9378 GPRESSAVG: 42472000 23.0858 16.2075 35.8722 19.5669 -6.19528 -16.6404 37.9485 -19.9066 -11.0564 TIMING: 42472000 CPU: 35094, 0.00923138/step Wall: 35094, 0.00923138/step, 19.3038 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42472000 1867.3301 10486.6233 6852.9680 84.4326 -81342.8236 531.2436 0.0000 0.0000 24376.5502 -37143.6758 309.7804 -61520.2260 -36959.9158 310.4431 -352.1721 -357.2529 349848.5863 1.8687 1.9447 PRESSURE: 42472500 -383.459 -16.839 129.073 -16.839 -713.203 -290.843 129.073 -290.843 3.47114 GPRESSURE: 42472500 -390.862 -268.024 122.275 -79.6477 -699.511 -263.16 150.264 -170.112 85.6741 PRESSAVG: 42472500 -36.3579 49.0352 40.1715 49.0352 -41.5706 -23.4655 40.1715 -23.4655 14.5568 GPRESSAVG: 42472500 -37.0707 48.7605 39.6593 48.086 -41.2616 -26.5467 39.7426 -23.5165 11.4143 TIMING: 42472500 CPU: 35098.6, 0.00924958/step Wall: 35098.6, 0.00924958/step, 19.3406 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42472500 1891.7884 10541.8427 6904.0875 90.0467 -81371.0043 528.8434 0.0000 0.0000 24267.0521 -37147.3434 308.3889 -61414.3955 -36973.6337 310.4119 -364.3969 -334.8995 350971.6464 -21.1239 -22.3060 LDB: ============= START OF LOAD BALANCING ============== 35104.8 LDB: ============== END OF LOAD BALANCING =============== 35104.8 LDB: =============== DONE WITH MIGRATION ================ 35104.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35105.1 LDB: Largest compute 3084 load 0.044745 is 13.6% of average load 0.328735 LDB: Average compute 0.011237 is 3.4% of average load 0.328735 LDB: TIME 35105.1 LOAD: AVG 0.328735 MAX 0.354873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35105.1 LOAD: AVG 0.328735 MAX 0.354873 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35105.2 LOAD: AVG 0.328735 MAX 0.345952 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35105.2 LDB: =============== DONE WITH MIGRATION ================ 35105.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42473000 -503.944 85.0458 -136.353 85.0458 -210.261 -12.6648 -136.353 -12.6648 59.2671 GPRESSURE: 42473000 -540.886 49.2152 -34.5868 -117.153 -240.049 57.3169 -74.2616 -112.448 203.106 PRESSAVG: 42473000 -34.3879 72.4702 9.42549 72.4702 17.3969 -35.5564 9.42549 -35.5564 -28.9026 GPRESSAVG: 42473000 -33.0637 74.3797 10.3701 73.9428 17.6376 -33.78 7.69721 -36.1982 -30.2906 TIMING: 42473000 CPU: 35103.3, 0.00926982/step Wall: 35103.3, 0.00926982/step, 19.3817 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42473000 1888.0749 10305.5203 6887.4909 96.8478 -81392.5882 583.3502 0.0000 0.0000 24274.3639 -37356.9402 308.4818 -61631.3041 -37176.6835 308.8027 -218.3126 -192.6099 350133.5417 -15.2979 -15.2389 PRESSURE: 42473500 -198.454 184.904 19.6422 184.904 97.6233 -95.8587 19.6422 -95.8587 175.73 GPRESSURE: 42473500 -71.2777 -35.465 -107.091 98.2484 114.94 21.1686 25.2131 85.1926 111.895 PRESSAVG: 42473500 -7.3983 49.7835 33.2232 49.7835 2.48748 30.7861 33.2232 30.7861 9.81923 GPRESSAVG: 42473500 -7.61692 48.2352 31.888 49.8095 1.70824 31.7012 30.1012 31.3446 11.6477 TIMING: 42473500 CPU: 35107.9, 0.00923655/step Wall: 35107.9, 0.00923655/step, 19.3108 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42473500 1861.5231 10428.0357 6929.4933 117.8523 -81259.5059 614.5634 0.0000 0.0000 24460.8977 -36847.1404 310.8523 -61308.0382 -36658.5727 309.5107 24.9663 51.8524 350742.6817 1.6361 1.9130 PRESSURE: 42474000 -38.1958 -153.446 -73.9709 -153.446 -83.5485 -90.1244 -73.9709 -90.1244 -47.559 GPRESSURE: 42474000 14.3136 -143.957 -101.781 -204.745 -55.2422 -38.3566 -319.236 35.8406 -79.5324 PRESSAVG: 42474000 26.3749 -0.0160519 -65.8023 -0.0160518 3.63456 29.5659 -65.8023 29.5659 30.8986 GPRESSAVG: 42474000 25.6468 -0.132173 -66.6344 1.60423 3.30782 30.5045 -64.3527 26.9789 32.6615 TIMING: 42474000 CPU: 35112.5, 0.00926078/step Wall: 35112.5, 0.00926078/step, 19.3602 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42474000 1896.3880 10530.1745 6874.0396 92.1348 -81144.0313 394.6014 0.0000 0.0000 24572.7368 -36783.9561 312.2735 -61356.6929 -36606.3027 311.5463 -56.4344 -40.1537 349571.3499 20.3027 20.5387 PRESSURE: 42474500 -292.017 -21.228 -64.3473 -21.228 -273.908 74.6809 -64.3473 74.6809 -194.716 GPRESSURE: 42474500 -291.687 -43.7329 -227.398 6.60763 -281.099 79.5428 -4.14833 -110.703 -172.381 PRESSAVG: 42474500 -64.8062 -21.31 -2.93043 -21.31 31.6721 -49.5339 -2.93043 -49.5339 -15.0883 GPRESSAVG: 42474500 -65.298 -22.8393 -2.34461 -21.5019 32.3585 -49.924 -3.45033 -49.0166 -14.4695 TIMING: 42474500 CPU: 35117.1, 0.00930055/step Wall: 35117.1, 0.00930055/step, 19.442 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42474500 1915.1202 10448.3859 6858.2527 81.2933 -81355.0181 465.8115 0.0000 0.0000 24527.4171 -37058.7374 311.6976 -61586.1545 -36875.5990 311.8049 -253.5471 -248.3887 351000.7835 -16.0742 -15.8030 LDB: ============= START OF LOAD BALANCING ============== 35119.6 LDB: ============== END OF LOAD BALANCING =============== 35119.6 LDB: =============== DONE WITH MIGRATION ================ 35119.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35120 LDB: Largest compute 1118 load 0.041202 is 12.5% of average load 0.329593 LDB: Average compute 0.011223 is 3.4% of average load 0.329593 LDB: TIME 35120 LOAD: AVG 0.329593 MAX 0.36149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35120 LOAD: AVG 0.329593 MAX 0.36149 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35120 LOAD: AVG 0.329593 MAX 0.347521 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35120 LDB: =============== DONE WITH MIGRATION ================ 35120 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42475000 WRITING COORDINATES TO RESTART FILE AT STEP 42475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42475000 443.967 -84.6287 -314.961 -84.6287 -376.969 -145.823 -314.961 -145.823 203.808 GPRESSURE: 42475000 319.961 -232.788 -341.186 -124.441 -134.623 -145.405 -388.847 -152.577 183.358 PRESSAVG: 42475000 46.5485 14.9495 -4.68848 14.9495 -28.3069 -43.7736 -4.68848 -43.7736 6.84255 GPRESSAVG: 42475000 48.1652 15.4989 -4.05017 16.2463 -29.3976 -44.8061 -5.65953 -44.646 6.22019 TIMING: 42475000 CPU: 35121.8, 0.00933241/step Wall: 35121.8, 0.00933241/step, 19.5073 hours remaining, 3901.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42475000 1927.1150 10542.0432 6811.9642 88.7940 -81646.2506 818.3642 0.0000 0.0000 24178.9306 -37279.0395 307.2690 -61457.9700 -37101.6716 309.7294 90.2685 122.8988 349516.1434 8.3614 8.3293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42475000 PRESSURE: 42475500 117.45 110.534 387.547 110.534 -16.8197 -82.0451 387.547 -82.0451 -409.498 GPRESSURE: 42475500 279.5 160.897 441.593 12.8352 -192.588 -167.359 386.941 -37.4394 -363.42 PRESSAVG: 42475500 48.232 -27.1117 -3.94489 -27.1117 -1.10196 -77.6377 -3.94489 -77.6377 20.1554 GPRESSAVG: 42475500 49.1905 -26.0611 -4.74694 -26.2881 -1.72669 -76.3605 -3.50884 -76.255 19.9252 TIMING: 42475500 CPU: 35126.5, 0.00931864/step Wall: 35126.5, 0.00931863/step, 19.4772 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42475500 1910.0847 10534.5812 6827.6503 98.1942 -81411.8350 547.7216 0.0000 0.0000 24223.5916 -37270.0116 307.8366 -61493.6031 -37093.5637 308.9109 -102.9557 -92.1691 349681.8513 22.4285 22.4630 PRESSURE: 42476000 -86.9684 297.492 -54.4545 297.492 -71.765 -39.2944 -54.4545 -39.2944 132.632 GPRESSURE: 42476000 83.5963 248.43 63.7279 147.432 -140.468 89.3536 -228.93 98.9312 96.6703 PRESSAVG: 42476000 -14.5995 8.39048 -35.9303 8.39048 -8.96297 -45.3372 -35.9303 -45.3372 2.64245 GPRESSAVG: 42476000 -13.5673 7.24501 -36.5846 8.47923 -9.27508 -45.0768 -35.1953 -45.5059 2.54172 TIMING: 42476000 CPU: 35131.1, 0.00932214/step Wall: 35131.1, 0.00932214/step, 19.4833 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42476000 1889.1284 10355.7339 6873.6199 79.2729 -81368.4972 404.4841 0.0000 0.0000 24451.2616 -37314.9964 310.7298 -61766.2580 -37136.4155 309.2375 -8.7006 13.2661 347998.8170 -6.9733 -6.7669 LDB: ============= START OF LOAD BALANCING ============== 35134.5 LDB: ============== END OF LOAD BALANCING =============== 35134.5 LDB: =============== DONE WITH MIGRATION ================ 35134.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35134.9 LDB: Largest compute 1184 load 0.045709 is 13.8% of average load 0.330447 LDB: Average compute 0.011292 is 3.4% of average load 0.330447 LDB: TIME 35134.9 LOAD: AVG 0.330447 MAX 0.353885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35134.9 LOAD: AVG 0.330447 MAX 0.353885 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35134.9 LOAD: AVG 0.330447 MAX 0.348037 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35134.9 LDB: =============== DONE WITH MIGRATION ================ 35134.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42476500 -244.103 -145.46 613.648 -145.46 -36.5827 41.582 613.648 41.582 -117.819 GPRESSURE: 42476500 -87.0168 -169.269 593.679 -86.998 29.8867 -16.8486 667.368 54.2144 -237.35 PRESSAVG: 42476500 69.3949 16.9465 -34.0865 16.9465 -27.9479 -24.973 -34.0865 -24.973 -1.54808 GPRESSAVG: 42476500 69.1074 16.6183 -35.7206 17.7813 -27.0069 -24.8709 -34.5718 -25.979 -1.89695 TIMING: 42476500 CPU: 35135.8, 0.0093264/step Wall: 35135.8, 0.0093264/step, 19.4909 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42476500 1920.8265 10456.6717 6867.1965 81.8396 -81295.7068 407.8536 0.0000 0.0000 24306.6267 -37254.6921 308.8918 -61561.3189 -37088.6336 309.0921 -132.8348 -98.1601 350112.7276 13.2996 13.4012 PRESSURE: 42477000 316.118 -247.381 79.0199 -247.381 -656.276 86.5699 79.0199 86.5699 58.1047 GPRESSURE: 42477000 253.526 -131.006 139.865 -324.981 -516.201 36.7909 117.03 -123.637 86.8138 PRESSAVG: 42477000 15.8322 -34.1461 -29.2681 -34.1461 3.61936 23.1793 -29.2681 23.1793 -13.7095 GPRESSAVG: 42477000 14.9337 -32.6104 -27.0881 -34.9018 2.66938 22.3727 -28.5203 22.7942 -11.3315 TIMING: 42477000 CPU: 35140.4, 0.00927727/step Wall: 35140.4, 0.00927727/step, 19.3869 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42477000 1871.1807 10399.9688 6863.7214 85.6753 -81273.1765 499.3077 0.0000 0.0000 24440.3275 -37112.9950 310.5909 -61553.3225 -36930.2859 310.9016 -94.0177 -58.6202 350318.3015 1.9140 2.0905 PRESSURE: 42477500 417.601 -149.152 4.54337 -149.152 -376.271 -291.187 4.54337 -291.187 -152.961 GPRESSURE: 42477500 243.836 -129.461 -76.9808 -65.0917 -103.203 -151.659 65.027 -240.228 -253.682 PRESSAVG: 42477500 43.6824 29.4244 18.2016 29.4244 -37.1065 -13.2023 18.2016 -13.2023 0.531699 GPRESSAVG: 42477500 42.0308 30.4893 16.213 27.5653 -38.0588 -11.3692 17.5445 -15.9321 0.219767 TIMING: 42477500 CPU: 35145.1, 0.00928687/step Wall: 35145.1, 0.00928687/step, 19.4057 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42477500 1945.2569 10325.5282 6913.0450 80.7005 -81337.9842 550.5576 0.0000 0.0000 24407.6565 -37115.2396 310.1757 -61522.8960 -36937.2714 310.4865 -37.2104 -37.6830 349289.0596 2.3692 1.3973 LDB: ============= START OF LOAD BALANCING ============== 35149.4 LDB: ============== END OF LOAD BALANCING =============== 35149.4 LDB: =============== DONE WITH MIGRATION ================ 35149.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35149.8 LDB: Largest compute 1184 load 0.042082 is 12.7% of average load 0.330908 LDB: Average compute 0.011231 is 3.4% of average load 0.330908 LDB: TIME 35149.8 LOAD: AVG 0.330908 MAX 0.361937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35149.8 LOAD: AVG 0.330908 MAX 0.361937 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35149.8 LOAD: AVG 0.330908 MAX 0.348759 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35149.8 LDB: =============== DONE WITH MIGRATION ================ 35149.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42478000 294.232 455.129 -467.74 455.129 294.114 -188.27 -467.74 -188.27 518.35 GPRESSURE: 42478000 353.334 270.504 -405.042 457.776 352.327 -264.474 -427.184 -111.77 444.219 PRESSAVG: 42478000 -9.41209 -17.1316 -30.4443 -17.1316 28.158 -31.963 -30.4443 -31.963 26.3253 GPRESSAVG: 42478000 -9.08456 -19.6316 -29.6913 -16.3474 27.5418 -32.0579 -30.3196 -30.8547 27.5449 TIMING: 42478000 CPU: 35149.7, 0.00926807/step Wall: 35149.7, 0.00926807/step, 19.3651 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42478000 1951.5699 10503.8429 6898.2099 95.4631 -81243.4491 505.1760 0.0000 0.0000 24474.9838 -36814.2034 311.0313 -61289.1872 -36638.3712 310.8651 368.8990 383.2936 348415.2907 15.0237 15.3340 PRESSURE: 42478500 -30.46 -74.411 8.45585 -74.411 214.958 121.253 8.45585 121.253 -277.224 GPRESSURE: 42478500 6.0534 -219.425 136.627 11.7087 120.388 141.508 30.0869 350.11 -168.125 PRESSAVG: 42478500 16.2916 -17.8025 -39.8915 -17.8025 69.9374 -15.9585 -39.8915 -15.9585 -4.05295 GPRESSAVG: 42478500 15.8676 -16.4778 -41.2056 -19.9871 68.8968 -16.9972 -40.3546 -14.7818 -2.79902 TIMING: 42478500 CPU: 35154.3, 0.00925132/step Wall: 35154.3, 0.00925132/step, 19.3288 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42478500 1898.9463 10570.9473 6947.6280 88.9589 -81515.9265 547.8878 0.0000 0.0000 24348.4542 -37113.1040 309.4233 -61461.5582 -36946.4212 310.7173 -30.9087 -13.8946 349394.6219 27.3920 27.3218 PRESSURE: 42479000 -213.651 131.548 618.253 131.548 119.54 47.9798 618.253 47.9798 -206.333 GPRESSURE: 42479000 -249.922 254.327 657.502 169.046 107.579 116.934 540.74 -62.6855 -46.9668 PRESSAVG: 42479000 -74.162 -34.3554 43.4134 -34.3554 8.8665 39.2785 43.4134 39.2785 -28.645 GPRESSAVG: 42479000 -76.4485 -35.3815 45.0027 -36.3055 8.51089 41.5539 43.7649 39.6263 -27.9626 TIMING: 42479000 CPU: 35159, 0.00926526/step Wall: 35159, 0.00926526/step, 19.3567 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42479000 1932.4298 10583.1146 6913.5336 98.4056 -81457.0512 588.4482 0.0000 0.0000 24476.3247 -36864.7948 311.0483 -61341.1194 -36689.8693 310.7345 -100.1481 -63.1033 348643.6315 -31.3135 -31.9667 LDB: ============= START OF LOAD BALANCING ============== 35164.2 LDB: ============== END OF LOAD BALANCING =============== 35164.2 LDB: =============== DONE WITH MIGRATION ================ 35164.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35164.6 LDB: Largest compute 3083 load 0.044067 is 13.4% of average load 0.330064 LDB: Average compute 0.011279 is 3.4% of average load 0.330064 LDB: TIME 35164.6 LOAD: AVG 0.330064 MAX 0.356971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35164.6 LOAD: AVG 0.330064 MAX 0.356971 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35164.6 LOAD: AVG 0.330064 MAX 0.347704 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35164.6 LDB: =============== DONE WITH MIGRATION ================ 35164.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42479500 551.862 -111.462 -107.758 -111.462 706.159 -196.678 -107.758 -196.678 797.445 GPRESSURE: 42479500 489.944 -205.554 27.942 -129.692 875.238 -251.902 -0.129855 -228.507 737.806 PRESSAVG: 42479500 45.815 3.83012 -24.693 3.83012 2.23049 -28.9993 -24.693 -28.9993 13.2268 GPRESSAVG: 42479500 46.8112 2.3821 -25.9103 5.05966 2.91456 -26.6022 -24.7705 -28.5659 11.9077 TIMING: 42479500 CPU: 35163.6, 0.00927583/step Wall: 35163.6, 0.00927583/step, 19.3775 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42479500 1883.0937 10539.4953 6879.1332 97.7034 -81632.5933 803.7581 0.0000 0.0000 24420.4885 -37008.9211 310.3387 -61429.4095 -36826.8292 311.7274 685.1554 700.9958 348597.5405 20.4241 20.5445 WRITING COORDINATES TO DCD FILE AT STEP 42480000 WRITING COORDINATES TO RESTART FILE AT STEP 42480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42480000 -294.993 -268.717 147.604 -268.717 -26.7763 -239.656 147.604 -239.656 299.434 GPRESSURE: 42480000 -280.702 -192.548 149.354 -191.953 -30.3138 -146.071 142.659 -347.284 358.822 PRESSAVG: 42480000 20.117 -74.0911 -7.09719 -74.0911 -11.5869 -14.2474 -7.09719 -14.2474 13.0114 GPRESSAVG: 42480000 20.5748 -72.2774 -7.99509 -73.2808 -12.869 -12.3262 -8.31475 -14.2165 10.8881 TIMING: 42480000 CPU: 35168.2, 0.00922847/step Wall: 35168.2, 0.00922847/step, 19.2772 hours remaining, 3901.394531 MB of memory 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 1931.6573 10386.8248 6877.8071 71.7152 -81177.6604 511.1903 0.0000 0.0000 24463.5965 -36934.8693 310.8866 -61398.4658 -36756.6714 311.2873 -7.4453 15.9355 350115.9649 7.1805 6.1980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42480000 PRESSURE: 42480500 -325.161 51.4814 -185.113 51.4814 100.342 117.455 -185.113 117.455 359.694 GPRESSURE: 42480500 -220.419 -93.053 -158.481 233.516 110.313 137.554 -22.1693 180.872 283.533 PRESSAVG: 42480500 38.1173 -64.5797 -4.48852 -64.5797 -5.47409 -2.93868 -4.48852 -2.93868 36.4759 GPRESSAVG: 42480500 37.6046 -65.4472 -4.25754 -64.0626 -4.16965 -2.81663 -4.91069 -1.97262 36.7459 TIMING: 42480500 CPU: 35172.9, 0.00928797/step Wall: 35172.9, 0.00928797/step, 19.4002 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42480500 1859.8123 10339.7306 6906.4083 91.8353 -81585.5358 767.3832 0.0000 0.0000 24416.8586 -37203.5075 310.2926 -61620.3661 -37016.9945 310.5325 44.9585 57.8090 350015.3156 23.0397 23.3936 LDB: ============= START OF LOAD BALANCING ============== 35179 LDB: ============== END OF LOAD BALANCING =============== 35179 LDB: =============== DONE WITH MIGRATION ================ 35179 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35179.4 LDB: Largest compute 1338 load 0.043001 is 13.0% of average load 0.330601 LDB: Average compute 0.011258 is 3.4% of average load 0.330601 LDB: TIME 35179.4 LOAD: AVG 0.330601 MAX 0.356316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35179.4 LOAD: AVG 0.330601 MAX 0.356316 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35179.4 LOAD: AVG 0.330601 MAX 0.348567 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35179.4 LDB: =============== DONE WITH MIGRATION ================ 35179.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42481000 457.38 -309.058 -244.977 -309.058 217.89 -326.93 -244.977 -326.93 463.445 GPRESSURE: 42481000 488.915 -453.753 -236.815 -138.477 235.558 -451.814 -250.781 -48.5913 505.13 PRESSAVG: 42481000 -37.5076 -67.637 -19.6626 -67.637 -8.69633 26.9276 -19.6626 26.9276 10.602 GPRESSAVG: 42481000 -37.9046 -66.5966 -17.6332 -68.7624 -8.45248 28.0958 -22.2017 27.3768 11.0433 TIMING: 42481000 CPU: 35177.5, 0.00932261/step Wall: 35177.5, 0.00932261/step, 19.4713 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42481000 1834.2606 10460.3155 6899.3680 85.9636 -81137.6177 408.6586 0.0000 0.0000 24319.8144 -37129.2371 309.0594 -61449.0515 -36957.4908 309.2820 379.5716 409.8677 350481.1383 -11.8673 -11.7713 PRESSURE: 42481500 -119.512 -173.839 -351.763 -173.839 -448.587 114.796 -351.763 114.796 -61.8777 GPRESSURE: 42481500 -107.226 -94.5841 -440.452 -29.6256 -333.997 -40.1101 -347.165 221.758 -143.216 PRESSAVG: 42481500 -40.9694 -133.321 -70.0572 -133.321 18.2966 -8.31437 -70.0572 -8.31437 -16.9934 GPRESSAVG: 42481500 -40.9765 -132.827 -70.7321 -132.474 17.0843 -7.24175 -69.4183 -10.1095 -16.7171 TIMING: 42481500 CPU: 35182.2, 0.00932107/step Wall: 35182.2, 0.00932107/step, 19.4668 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42481500 1880.1904 10325.7193 6888.3268 86.8364 -81352.4379 528.1107 0.0000 0.0000 24380.9389 -37262.3153 309.8361 -61643.2542 -37078.9781 308.9944 -209.9923 -194.8131 349794.3291 -13.2221 -13.5365 PRESSURE: 42482000 140.067 15.6042 271.063 15.6042 72.8388 39.2607 271.063 39.2607 166.915 GPRESSURE: 42482000 367.628 93.5167 171.803 45.859 105.172 65.2112 254.147 -133.962 1.32456 PRESSAVG: 42482000 38.9064 -52.6156 5.35996 -52.6156 60.4103 -19.9692 5.35996 -19.9692 -11.4811 GPRESSAVG: 42482000 38.9683 -54.5253 4.35518 -53.9352 61.7299 -20.1122 6.16371 -18.9333 -10.5941 TIMING: 42482000 CPU: 35186.9, 0.00932762/step Wall: 35186.9, 0.00932762/step, 19.4792 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42482000 1927.5647 10457.2086 6798.4377 85.5532 -81424.3024 637.3130 0.0000 0.0000 24209.9369 -37308.2882 307.6630 -61518.2252 -37127.1538 309.2643 126.6068 158.0417 349660.4604 29.2785 30.0347 PRESSURE: 42482500 211.327 94.0818 487.003 94.0818 -174.753 206.469 487.003 206.469 212.414 GPRESSURE: 42482500 306.176 5.32416 521.529 -237.216 -158.242 -7.14547 65.9982 88.7752 130.445 PRESSAVG: 42482500 -6.55648 -58.8673 -12.8958 -58.8673 -26.5022 -33.0572 -12.8958 -33.0572 5.21312 GPRESSAVG: 42482500 -8.72561 -58.5062 -14.7125 -57.9912 -26.4215 -33.0303 -13.7926 -31.0348 4.35021 TIMING: 42482500 CPU: 35191.5, 0.00932466/step Wall: 35191.5, 0.00932465/step, 19.4717 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42482500 1837.8240 10555.4946 6823.1408 95.3226 -81467.0212 591.2012 0.0000 0.0000 24242.0507 -37321.9874 308.0711 -61564.0381 -37150.2724 308.0454 82.9960 92.7927 349125.6577 -9.2819 -10.2656 LDB: ============= START OF LOAD BALANCING ============== 35194 LDB: ============== END OF LOAD BALANCING =============== 35194 LDB: =============== DONE WITH MIGRATION ================ 35194 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35194.4 LDB: Largest compute 1536 load 0.042093 is 12.7% of average load 0.330423 LDB: Average compute 0.011280 is 3.4% of average load 0.330423 LDB: TIME 35194.4 LOAD: AVG 0.330423 MAX 0.353654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35194.4 LOAD: AVG 0.330423 MAX 0.353654 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35194.4 LOAD: AVG 0.330423 MAX 0.348317 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35194.4 LDB: =============== DONE WITH MIGRATION ================ 35194.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42483000 -11.4193 -67.9847 446.601 -67.9847 -546.483 -331.822 446.601 -331.822 -491.001 GPRESSURE: 42483000 -69.6983 -55.3329 371.556 24.2039 -551.016 -243.462 415.368 -364.062 -347.428 PRESSAVG: 42483000 32.2405 -51.7601 -42.0706 -51.7601 64.7589 -50.9231 -42.0706 -50.9231 28.1418 GPRESSAVG: 42483000 32.2126 -53.1712 -41.2357 -53.1697 63.0747 -51.746 -42.3401 -47.7912 29.0145 TIMING: 42483000 CPU: 35196.2, 0.00940167/step Wall: 35196.2, 0.00940167/step, 19.6312 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42483000 1901.4506 10334.7247 6895.7876 96.7935 -81456.0753 250.8680 0.0000 0.0000 24442.0508 -37534.4000 310.6128 -61976.4508 -37355.0449 309.0833 -349.6343 -322.7140 347248.1707 41.7137 41.4339 PRESSURE: 42483500 -35.9287 67.7679 -52.8699 67.7679 -264.537 -136.881 -52.8699 -136.881 342.702 GPRESSURE: 42483500 -36.5149 10.8788 -102.596 86.279 -135.558 -77.6046 75.2369 -231.231 297.757 PRESSAVG: 42483500 80.3026 -14.1842 3.41352 -14.1842 -102.522 -71.3947 3.41352 -71.3947 -18.0733 GPRESSAVG: 42483500 80.3558 -12.0305 3.05302 -14.7332 -102.197 -71.1922 2.32628 -73.7694 -17.9743 TIMING: 42483500 CPU: 35200.9, 0.00934516/step Wall: 35200.9, 0.00934516/step, 19.5119 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42483500 1881.0791 10372.5505 6875.0888 98.8414 -81865.2402 621.6071 0.0000 0.0000 24470.8159 -37545.2573 310.9783 -62016.0733 -37369.8322 307.9415 14.0790 41.8947 348201.5767 -13.4308 -13.2719 PRESSURE: 42484000 -286.727 -24.1957 -251.195 -24.1957 -1.17109 313.23 -251.195 313.23 -408.88 GPRESSURE: 42484000 -357.999 92.6286 -154.293 59.2835 58.5307 292.345 -209.679 126.909 -370.61 PRESSAVG: 42484000 30.4416 15.3509 -4.71218 15.3509 -33.5253 -7.85948 -4.71218 -7.85948 -10.9165 GPRESSAVG: 42484000 30.3424 14.2782 -4.82561 14.6525 -32.7065 -7.12442 -4.1187 -8.90021 -9.61958 TIMING: 42484000 CPU: 35205.6, 0.00938742/step Wall: 35205.6, 0.00938742/step, 19.5988 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42484000 1874.9178 10664.0428 6911.0250 86.0652 -81401.7653 410.1926 0.0000 0.0000 24315.5461 -37139.9757 309.0051 -61455.5219 -36977.0020 309.0863 -232.2595 -223.3594 349105.1330 -4.6667 -3.9946 LDB: ============= START OF LOAD BALANCING ============== 35209 LDB: ============== END OF LOAD BALANCING =============== 35209 LDB: =============== DONE WITH MIGRATION ================ 35209 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35209.4 LDB: Largest compute 1184 load 0.044779 is 13.5% of average load 0.331907 LDB: Average compute 0.011320 is 3.4% of average load 0.331907 LDB: TIME 35209.4 LOAD: AVG 0.331907 MAX 0.357934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35209.4 LOAD: AVG 0.331907 MAX 0.357934 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35209.4 LOAD: AVG 0.331907 MAX 0.34943 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35209.4 LDB: =============== DONE WITH MIGRATION ================ 35209.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42484500 280.012 127.387 281.858 127.387 -73.4932 437.173 281.858 437.173 -269.311 GPRESSURE: 42484500 247.792 113.784 368.01 -16.2422 -40.3243 384.126 310.85 182.875 -223.893 PRESSAVG: 42484500 42.1102 -12.6429 66.2323 -12.6429 -34.8772 63.4695 66.2323 63.4695 5.47875 GPRESSAVG: 42484500 42.4459 -13.5765 66.0487 -13.8033 -34.6079 65.7364 63.6777 63.3001 5.29236 TIMING: 42484500 CPU: 35210.3, 0.00936951/step Wall: 35210.3, 0.00936951/step, 19.5601 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42484500 1871.0007 10519.4925 6950.6187 102.0910 -81578.5916 569.5614 0.0000 0.0000 24543.4026 -37022.4248 311.9008 -61565.8273 -36850.2357 310.5156 -20.9307 -5.4752 349344.0735 4.2373 4.3768 WRITING COORDINATES TO DCD FILE AT STEP 42485000 WRITING COORDINATES TO RESTART FILE AT STEP 42485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42485000 -149.607 74.2794 107.174 74.2794 -195.925 229.01 107.174 229.01 -335.751 GPRESSURE: 42485000 -120.585 158.741 16.215 -38.2764 -116.713 34.8843 60.7354 20.5074 -397.02 PRESSAVG: 42485000 -8.66714 24.3138 37.8549 24.3138 11.6514 66.9007 37.8549 66.9007 7.33059 GPRESSAVG: 42485000 -8.14151 23.9637 36.9075 24.9805 14.2103 65.3432 38.1248 69.2681 6.7648 TIMING: 42485000 CPU: 35214.9, 0.00935114/step Wall: 35214.9, 0.00935114/step, 19.5205 hours remaining, 3901.394531 MB of memory 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 1880.5251 10475.5275 6929.9677 90.4821 -81378.2528 629.4581 0.0000 0.0000 24253.7630 -37118.5294 308.2200 -61372.2924 -36937.1492 310.8313 -227.0940 -211.4393 351389.8489 3.4383 4.2779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42485000 PRESSURE: 42485500 494.939 -232.535 -395.941 -232.535 -30.7509 -226.062 -395.941 -226.062 -385.519 GPRESSURE: 42485500 550.012 -187.739 -531.08 -207.43 -180.019 -254.469 -269.917 -206.641 -266.181 PRESSAVG: 42485500 23.6048 20.1833 2.7876 20.1833 -36.7723 61.3912 2.7876 61.3912 -9.22753 GPRESSAVG: 42485500 24.0526 21.5843 5.66484 19.6947 -35.9392 61.5219 1.89238 61.4249 -9.62919 TIMING: 42485500 CPU: 35219.6, 0.00939365/step Wall: 35219.6, 0.00939365/step, 19.6079 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42485500 1941.7977 10358.6027 6914.8774 85.3582 -81309.2174 711.9666 0.0000 0.0000 24440.8814 -36855.7336 310.5979 -61296.6150 -36686.8570 310.3823 26.2231 34.6039 350637.3570 -7.4650 -7.1719 LDB: ============= START OF LOAD BALANCING ============== 35224 LDB: ============== END OF LOAD BALANCING =============== 35224 LDB: =============== DONE WITH MIGRATION ================ 35224 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35224.3 LDB: Largest compute 1184 load 0.041823 is 12.7% of average load 0.329170 LDB: Average compute 0.011242 is 3.4% of average load 0.329170 LDB: TIME 35224.3 LOAD: AVG 0.32917 MAX 0.358815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35224.3 LOAD: AVG 0.32917 MAX 0.358815 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35224.3 LOAD: AVG 0.32917 MAX 0.347065 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35224.3 LDB: =============== DONE WITH MIGRATION ================ 35224.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42486000 277.443 10.5076 -275.381 10.5076 341.812 -99.9319 -275.381 -99.9319 236.322 GPRESSURE: 42486000 359.811 12.5642 -292.602 24.5395 308.816 -141.733 -299.149 18.4069 214.129 PRESSAVG: 42486000 49.7687 45.8217 -4.29933 45.8217 -51.1432 -67.7186 -4.29933 -67.7186 -37.9017 GPRESSAVG: 42486000 49.4914 47.4861 -4.11221 46.2604 -50.5104 -69.4579 -2.21999 -68.546 -37.9507 TIMING: 42486000 CPU: 35224.3, 0.00932142/step Wall: 35224.3, 0.00932142/step, 19.4559 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42486000 1972.0724 10490.1832 6958.3999 96.0273 -81441.4332 694.3106 0.0000 0.0000 24419.1399 -36811.2999 310.3216 -61230.4397 -36631.9463 310.9825 285.1920 294.2519 349986.7063 -13.0921 -12.9899 PRESSURE: 42486500 -431.418 226.675 121.116 226.675 285.881 199.217 121.116 199.217 199.079 GPRESSURE: 42486500 -334.206 163.396 13.6026 147.749 171.534 193.715 189.444 379.4 268.652 PRESSAVG: 42486500 31.7787 54.4249 39.7469 54.4249 19.1258 42.6597 39.7469 42.6597 -5.07003 GPRESSAVG: 42486500 31.5602 51.8341 41.4048 52.7977 18.6297 44.1666 40.58 41.7693 -4.72267 TIMING: 42486500 CPU: 35229, 0.00935069/step Wall: 35229, 0.00935069/step, 19.5157 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42486500 1927.0607 10505.9920 6926.3030 91.0514 -81393.6788 523.7413 0.0000 0.0000 24439.9916 -36979.5387 310.5866 -61419.5303 -36807.2022 310.9754 17.8473 35.3266 349644.1249 15.2782 15.1558 PRESSURE: 42487000 -549.414 -132.549 13.7711 -132.549 -242.468 -9.05059 13.7711 -9.05059 -476.41 GPRESSURE: 42487000 -454.936 -254.548 6.16822 -100.107 -269.995 -28.538 -89.805 36.717 -490.239 PRESSAVG: 42487000 8.10579 44.326 25.9729 44.326 11.6284 -6.29407 25.9729 -6.29407 19.0022 GPRESSAVG: 42487000 7.78654 45.9067 26.348 42.4987 10.2452 -6.68428 24.3955 -7.66749 17.9931 TIMING: 42487000 CPU: 35233.6, 0.00929738/step Wall: 35233.6, 0.00929738/step, 19.4031 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42487000 1921.2620 10546.2836 6908.8618 89.9583 -80978.0572 260.6225 0.0000 0.0000 24604.3033 -36646.7656 312.6747 -61251.0690 -36467.9150 311.9831 -422.7641 -405.0569 350724.0067 12.9121 12.0083 LDB: ============= START OF LOAD BALANCING ============== 35238.9 LDB: ============== END OF LOAD BALANCING =============== 35238.9 LDB: =============== DONE WITH MIGRATION ================ 35238.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35239.3 LDB: Largest compute 1184 load 0.042693 is 13.0% of average load 0.329129 LDB: Average compute 0.011247 is 3.4% of average load 0.329129 LDB: TIME 35239.3 LOAD: AVG 0.329129 MAX 0.35203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35239.3 LOAD: AVG 0.329129 MAX 0.35203 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35239.3 LOAD: AVG 0.329129 MAX 0.346738 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35239.3 LDB: =============== DONE WITH MIGRATION ================ 35239.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42487500 -359.334 -148.434 -351.903 -148.434 -652.744 71.0877 -351.903 71.0877 -817.226 GPRESSURE: 42487500 -378.222 -124.177 -351.422 -78.2487 -630.995 -43.7737 -422.303 14.3356 -789.766 PRESSAVG: 42487500 27.5559 11.7959 -21.6148 11.7959 -42.6845 18.2538 -21.6148 18.2538 -10.2951 GPRESSAVG: 42487500 25.7551 12.1948 -20.3011 13.312 -41.371 18.8043 -24.0926 18.1213 -9.38522 TIMING: 42487500 CPU: 35238.3, 0.00935308/step Wall: 35238.3, 0.00935308/step, 19.5181 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42487500 1948.1914 10431.7988 6907.2212 85.1220 -80903.6621 266.1186 0.0000 0.0000 24463.8619 -36801.3481 310.8899 -61265.2100 -36626.2002 312.5828 -609.7681 -599.6610 351488.1312 -8.4745 -8.3337 PRESSURE: 42488000 -202.323 -156.312 41.8642 -156.312 142.335 148.654 41.8642 148.654 377.873 GPRESSURE: 42488000 -114.732 -149.004 -84.4478 -24.1245 259.001 -42.055 29.1149 255.024 254.426 PRESSAVG: 42488000 -14.0458 7.89154 72.2061 7.89154 -3.29003 -9.73385 72.2061 -9.73385 -6.69737 GPRESSAVG: 42488000 -12.2788 6.48216 73.2836 9.52165 -2.25305 -11.3181 73.1607 -7.53719 -7.17907 TIMING: 42488000 CPU: 35243, 0.00932654/step Wall: 35243, 0.00932654/step, 19.4614 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42488000 1875.1186 10353.7939 6901.3291 82.2557 -81361.7486 573.4919 0.0000 0.0000 24407.7318 -37168.0275 310.1766 -61575.7593 -36996.2492 311.2364 105.9615 132.8980 349507.3699 -8.0111 -7.2370 PRESSURE: 42488500 -1.26108 184.219 -390.812 184.219 -131.49 -36.0834 -390.812 -36.0834 297.397 GPRESSURE: 42488500 131.466 71.3498 -322.841 89.935 -154.336 -67.3499 -168.463 -20.3595 270.029 PRESSAVG: 42488500 -12.1655 -57.2447 56.0032 -57.2447 2.93681 -8.53964 56.0032 -8.53964 3.21304 GPRESSAVG: 42488500 -11.3883 -56.9383 56.9775 -58.1439 1.8376 -7.05679 54.219 -10.1867 4.18024 TIMING: 42488500 CPU: 35247.6, 0.00933236/step Wall: 35247.6, 0.00933236/step, 19.4722 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42488500 1861.6830 10444.0353 6914.7428 81.1155 -81205.5720 463.7744 0.0000 0.0000 24213.7921 -37226.4288 307.7120 -61440.2209 -37045.5890 309.7340 54.8818 82.3866 349040.1900 -2.0052 -1.7902 LDB: ============= START OF LOAD BALANCING ============== 35253.8 LDB: ============== END OF LOAD BALANCING =============== 35253.8 LDB: =============== DONE WITH MIGRATION ================ 35253.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35254.2 LDB: Largest compute 3084 load 0.040883 is 12.4% of average load 0.330005 LDB: Average compute 0.011268 is 3.4% of average load 0.330005 LDB: TIME 35254.2 LOAD: AVG 0.330005 MAX 0.359891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35254.2 LOAD: AVG 0.330005 MAX 0.359891 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35254.2 LOAD: AVG 0.330005 MAX 0.347911 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35254.2 LDB: =============== DONE WITH MIGRATION ================ 35254.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42489000 -161.216 182.629 65.7412 182.629 -155.015 205.767 65.7412 205.767 -321.029 GPRESSURE: 42489000 -145.961 29.6577 136.034 247.317 -125.049 114.958 77.21 178.073 -384.73 PRESSAVG: 42489000 19.488 -58.1508 -20.1882 -58.1508 4.25218 26.7726 -20.1882 26.7726 9.22902 GPRESSAVG: 42489000 20.329 -57.3995 -20.4886 -58.7763 5.0257 26.5193 -19.0551 30.2443 8.52229 TIMING: 42489000 CPU: 35252.3, 0.0093131/step Wall: 35252.3, 0.0093131/step, 19.4308 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42489000 1875.4947 10378.9924 6875.9365 89.9213 -81255.7638 385.3915 0.0000 0.0000 24463.2947 -37186.7328 310.8827 -61650.0275 -37011.2942 309.8745 -212.4199 -218.5801 350167.0430 10.9897 11.2923 PRESSURE: 42489500 538.782 236.185 46.5258 236.185 -186.665 -84.8929 46.5258 -84.8929 209.419 GPRESSURE: 42489500 465.022 301.902 92.9681 342.692 -116.927 -282.765 94.9145 96.1774 254.081 PRESSAVG: 42489500 79.769 -14.6949 6.54876 -14.6949 -76.0004 68.9997 6.54876 68.9997 8.17228 GPRESSAVG: 42489500 79.8498 -16.3703 4.88449 -13.5173 -74.7926 69.3409 8.31938 69.4617 8.10946 TIMING: 42489500 CPU: 35256.9, 0.00922698/step Wall: 35256.9, 0.00922698/step, 19.2498 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42489500 1847.9691 10486.8517 6899.3318 91.6207 -81108.0922 275.0554 0.0000 0.0000 24562.4133 -36944.8503 312.1423 -61507.2636 -36770.7577 311.0558 187.1784 200.7253 347793.1891 3.9803 4.3889 WRITING COORDINATES TO DCD FILE AT STEP 42490000 WRITING COORDINATES TO RESTART FILE AT STEP 42490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42490000 -174.733 -8.98924 433.22 -8.98924 -353.477 34.1036 433.22 34.1036 -565.961 GPRESSURE: 42490000 -152.261 97.1212 227.16 16.4012 -339.955 -2.34792 269.526 -82.4995 -618.53 PRESSAVG: 42490000 28.0719 4.68655 17.5563 4.68655 26.4407 60.8575 17.5563 60.8575 -3.82379 GPRESSAVG: 42490000 27.0878 4.48355 17.6847 3.0015 26.7493 59.7832 15.2459 59.0025 -4.73297 TIMING: 42490000 CPU: 35261.6, 0.00939727/step Wall: 35261.6, 0.00939727/step, 19.6037 hours remaining, 3901.394531 MB of memory 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 1910.9628 10502.0984 6919.0530 92.8654 -81380.4411 499.4649 0.0000 0.0000 24419.2696 -37036.7271 310.3233 -61455.9966 -36860.1559 311.0169 -364.7235 -370.2491 349681.5195 16.8962 16.3681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42490000 PRESSURE: 42490500 429.574 43.8291 -148.427 43.8291 -88.6656 278.897 -148.427 278.897 -156.643 GPRESSURE: 42490500 339.803 43.1546 -63.241 -153.244 68.8473 105.888 -165.366 332.512 -127.316 PRESSAVG: 42490500 10.329 -40.872 38.1111 -40.872 -35.1972 45.9441 38.1111 45.9441 5.30728 GPRESSAVG: 42490500 8.57972 -39.7389 39.1771 -42.7701 -34.5385 44.6645 37.8638 48.1057 6.27764 TIMING: 42490500 CPU: 35266.3, 0.00929815/step Wall: 35266.3, 0.00929815/step, 19.3957 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42490500 1916.8180 10448.6687 6874.2120 80.9840 -81470.5257 670.2108 0.0000 0.0000 24442.7421 -37036.8900 310.6215 -61479.6321 -36866.8985 310.2068 61.4217 93.7780 350655.1723 -6.5203 -6.5604 LDB: ============= START OF LOAD BALANCING ============== 35268.7 LDB: ============== END OF LOAD BALANCING =============== 35268.7 LDB: =============== DONE WITH MIGRATION ================ 35268.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35269.1 LDB: Largest compute 1184 load 0.041074 is 12.5% of average load 0.329784 LDB: Average compute 0.011257 is 3.4% of average load 0.329784 LDB: TIME 35269.1 LOAD: AVG 0.329784 MAX 0.356441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35269.1 LOAD: AVG 0.329784 MAX 0.356441 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35269.1 LOAD: AVG 0.329784 MAX 0.347622 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35269.1 LDB: =============== DONE WITH MIGRATION ================ 35269.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42491000 -204.558 15.2307 155.619 15.2307 -204.869 -133.911 155.619 -133.911 351.819 GPRESSURE: 42491000 -147.479 -70.0583 124.227 202.375 -203.276 -60.0768 231.501 -199.515 369.311 PRESSAVG: 42491000 -17.1124 60.8388 -13.6241 60.8388 12.9272 -4.55135 -13.6241 -4.55135 -22.3242 GPRESSAVG: 42491000 -16.6191 59.1852 -13.3889 62.4773 11.1381 -4.75422 -12.8393 -5.03596 -21.9921 TIMING: 42491000 CPU: 35270.9, 0.00924794/step Wall: 35270.9, 0.00924794/step, 19.2897 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42491000 1882.6808 10488.5608 6917.3648 91.1337 -81366.5198 510.7235 0.0000 0.0000 24471.9162 -37004.1400 310.9923 -61476.0562 -36829.8784 310.6049 -19.2024 6.1855 350381.6783 -8.8365 -9.1577 PRESSURE: 42491500 -640.131 453.288 527.463 453.288 -458.228 135.098 527.463 135.098 -357.633 GPRESSURE: 42491500 -610.447 419.417 342.803 441.727 -448.935 220.429 298.484 11.8551 -368.398 PRESSAVG: 42491500 -41.0242 29.7291 -8.7241 29.7291 32.5851 63.3254 -8.7241 63.3254 -23.4616 GPRESSAVG: 42491500 -40.6382 28.3161 -9.61564 30.5494 32.5274 64.0905 -8.26779 66.4273 -23.4179 TIMING: 42491500 CPU: 35275.5, 0.00922197/step Wall: 35275.5, 0.00922197/step, 19.2342 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42491500 1915.3845 10463.8208 6833.0293 94.5914 -81405.5513 397.4477 0.0000 0.0000 24639.1865 -37062.0911 313.1180 -61701.2776 -36879.0530 310.7700 -485.3308 -475.9265 350176.8185 -10.6335 -10.5096 PRESSURE: 42492000 -39.7657 -11.0148 -409.186 -11.0148 50.3296 69.7908 -409.186 69.7908 58.9198 GPRESSURE: 42492000 5.20047 -33.1704 -447.935 22.1091 42.2064 -77.99 -420.092 -100.38 97.5872 PRESSAVG: 42492000 -2.25878 27.1242 17.2373 27.1242 -18.1319 10.4515 17.2373 10.4515 -2.76781 GPRESSAVG: 42492000 -2.71876 27.5081 18.1628 27.6153 -16.046 11.3079 16.1334 7.04446 -2.31523 TIMING: 42492000 CPU: 35280.1, 0.00927925/step Wall: 35280.1, 0.00927925/step, 19.3524 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42492000 1930.4960 10403.6037 6935.4966 97.4949 -81444.5879 636.6456 0.0000 0.0000 24386.1676 -37054.6835 309.9026 -61440.8511 -36884.9560 310.1855 23.1612 48.3313 351072.3813 -7.7195 -7.0267 LDB: ============= START OF LOAD BALANCING ============== 35283.5 LDB: ============== END OF LOAD BALANCING =============== 35283.5 LDB: =============== DONE WITH MIGRATION ================ 35283.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35283.9 LDB: Largest compute 458 load 0.040381 is 12.3% of average load 0.329151 LDB: Average compute 0.011227 is 3.4% of average load 0.329151 LDB: TIME 35283.9 LOAD: AVG 0.329151 MAX 0.356401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35283.9 LOAD: AVG 0.329151 MAX 0.356401 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35283.9 LOAD: AVG 0.329151 MAX 0.347027 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35283.9 LDB: =============== DONE WITH MIGRATION ================ 35283.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42492500 -68.6856 56.9618 -289.326 56.9618 -663.806 9.81568 -289.326 9.81568 -691.912 GPRESSURE: 42492500 -157.02 -117.183 -203.374 35.4393 -474.611 12.7954 -167.945 207.983 -764.685 PRESSAVG: 42492500 -42.963 33.8582 1.04151 33.8582 -4.41298 35.8397 1.04151 35.8397 9.09343 GPRESSAVG: 42492500 -41.9849 33.4727 0.43559 33.9814 -2.43771 38.2632 1.07248 36.8873 8.35168 TIMING: 42492500 CPU: 35284.8, 0.00927918/step Wall: 35284.8, 0.00927917/step, 19.3509 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42492500 1947.3303 10407.8829 6842.6093 79.1254 -81150.1827 510.2573 0.0000 0.0000 24416.1001 -36946.8773 310.2830 -61362.9774 -36765.3105 310.0521 -474.8014 -465.4387 351498.5307 -12.7608 -12.0236 PRESSURE: 42493000 587.367 -144.329 -158.893 -144.329 315.82 136.289 -158.893 136.289 230.359 GPRESSURE: 42493000 653.25 -9.85063 -67.1003 -115.988 271.768 213.718 -258.104 -1.67567 289.857 PRESSAVG: 42493000 39.1957 66.9763 -52.0763 66.9763 -24.1299 51.9975 -52.0763 51.9975 -8.45249 GPRESSAVG: 42493000 40.8887 66.632 -52.9779 68.1591 -24.4794 49.5243 -52.7355 52.1559 -7.84296 TIMING: 42493000 CPU: 35289.4, 0.00921288/step Wall: 35289.4, 0.00921288/step, 19.2114 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42493000 1893.7636 10476.1843 6849.6707 99.0083 -81551.6283 890.3442 0.0000 0.0000 24398.8622 -36943.7951 310.0639 -61342.6572 -36764.8217 310.7794 377.8486 404.9583 350798.1074 2.2045 2.8554 PRESSURE: 42493500 -384.047 135.921 324.232 135.921 329.721 -3.75619 324.232 -3.75619 330.095 GPRESSURE: 42493500 -159.231 411.427 225.481 90.5755 280.702 -42.9181 282.821 10.0065 202.526 PRESSAVG: 42493500 12.5067 43.0776 14.934 43.0776 -10.3403 32.8515 14.934 32.8515 -19.8626 GPRESSAVG: 42493500 12.3684 42.926 16.2364 43.328 -10.3474 34.5334 15.727 32.6629 -19.2846 TIMING: 42493500 CPU: 35294, 0.00920055/step Wall: 35294, 0.00920054/step, 19.1844 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42493500 1929.4143 10496.2356 6848.1348 86.3633 -81266.0889 567.8803 0.0000 0.0000 24475.4553 -36862.6053 311.0373 -61338.0606 -36689.7007 311.6424 91.9229 107.9989 350531.8985 -5.8987 -5.7545 LDB: ============= START OF LOAD BALANCING ============== 35298.3 LDB: ============== END OF LOAD BALANCING =============== 35298.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35298.3 LDB: ============= START OF LOAD BALANCING ============== 35298.7 LDB: Largest compute 3083 load 0.042699 is 13.0% of average load 0.327580 LDB: Average compute 0.011195 is 3.4% of average load 0.327580 LDB: TIME 35298.7 LOAD: AVG 0.32758 MAX 0.360362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35298.7 LOAD: AVG 0.32758 MAX 0.360362 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35298.7 LOAD: AVG 0.32758 MAX 0.345345 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35298.7 LDB: =============== DONE WITH MIGRATION ================ 35298.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42494000 220.93 -57.1542 -211.809 -57.1542 114.272 -130.13 -211.809 -130.13 -336.902 GPRESSURE: 42494000 69.7033 -207.572 -159.174 -42.9866 186.551 -178.678 -251.143 -282.768 -275.609 PRESSAVG: 42494000 -32.7786 -29.9491 -25.3986 -29.9491 24.8639 -3.19659 -25.3986 -3.19659 -26.1548 GPRESSAVG: 42494000 -35.0548 -28.7436 -24.4984 -28.9981 26.5079 -4.02237 -26.6419 -0.965899 -26.5757 TIMING: 42494000 CPU: 35298.6, 0.00926038/step Wall: 35298.6, 0.00926039/step, 19.3079 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42494000 1918.4595 10485.6791 6825.8413 95.6166 -81195.1213 533.4138 0.0000 0.0000 24304.5028 -37031.6082 308.8648 -61336.1110 -36854.3158 309.9978 -0.5668 -6.4516 351078.4089 -11.3565 -11.7075 PRESSURE: 42494500 37.5937 59.7993 205.765 59.7993 145.905 524.329 205.765 524.329 543.661 GPRESSURE: 42494500 50.029 -74.5525 132.711 125.943 108.359 482.997 90.5817 357.921 604.298 PRESSAVG: 42494500 18.1261 21.9242 -65.6829 21.9242 3.05722 8.17609 -65.6829 8.17609 4.46126 GPRESSAVG: 42494500 18.6131 21.2958 -66.2004 23.3725 2.44306 9.95014 -64.5372 6.42606 4.37192 TIMING: 42494500 CPU: 35303.2, 0.00924555/step Wall: 35303.2, 0.00924555/step, 19.2757 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42494500 1896.9002 10497.9439 6886.9911 90.0972 -81178.7719 504.6538 0.0000 0.0000 24457.1048 -36845.0808 310.8041 -61302.1856 -36671.3078 310.6704 242.3866 254.2286 350277.2373 8.5482 8.4760 WRITING COORDINATES TO DCD FILE AT STEP 42495000 WRITING COORDINATES TO RESTART FILE AT STEP 42495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42495000 -537.354 120.293 362.6 120.293 -505.782 68.8953 362.6 68.8953 -189.987 GPRESSURE: 42495000 -409.696 285.9 332.123 -6.07578 -615.028 24.6443 410.114 138.843 -170.811 PRESSAVG: 42495000 52.7415 15.4853 1.87357 15.4853 2.07192 13.634 1.87357 13.634 -23.0754 GPRESSAVG: 42495000 50.6138 13.9867 1.19949 14.404 1.04826 13.9655 0.981568 15.0226 -21.6759 TIMING: 42495000 CPU: 35307.9, 0.0092828/step Wall: 35307.9, 0.00928281/step, 19.3521 hours remaining, 3901.394531 MB of memory 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 1964.4814 10472.2055 6851.8958 73.8609 -81340.5418 586.2139 0.0000 0.0000 24589.4052 -36802.4791 312.4854 -61391.8843 -36636.1864 311.2954 -411.0408 -398.5115 351777.7484 10.5794 9.9954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42495000 LDB: ============= START OF LOAD BALANCING ============== 35313.1 LDB: ============== END OF LOAD BALANCING =============== 35313.1 LDB: =============== DONE WITH MIGRATION ================ 35313.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35313.5 LDB: Largest compute 1184 load 0.045532 is 13.7% of average load 0.331232 LDB: Average compute 0.011248 is 3.4% of average load 0.331232 LDB: TIME 35313.5 LOAD: AVG 0.331232 MAX 0.357047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35313.5 LOAD: AVG 0.331232 MAX 0.357047 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35313.5 LOAD: AVG 0.331232 MAX 0.34921 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35313.5 LDB: =============== DONE WITH MIGRATION ================ 35313.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42495500 345.42 -235.458 132.029 -235.458 44.4663 -48.705 132.029 -48.705 -494.031 GPRESSURE: 42495500 433.534 -204.411 245.529 -218.927 73.1611 -24.1165 88.6538 2.37969 -479.978 PRESSAVG: 42495500 33.5367 -55.9272 42.4239 -55.9272 -22.4186 -6.45806 42.4239 -6.45806 -34.8339 GPRESSAVG: 42495500 34.5692 -57.5735 43.2613 -55.5607 -23.4503 -5.48506 43.9669 -7.85589 -35.6579 TIMING: 42495500 CPU: 35312.5, 0.00932343/step Wall: 35312.5, 0.00932342/step, 19.4355 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42495500 1936.5230 10476.5988 6891.4175 106.4710 -81508.5461 627.7332 0.0000 0.0000 24495.0429 -36974.7597 311.2862 -61469.8026 -36799.5149 311.2055 -34.7148 8.9055 348897.0167 -7.9053 -8.1797 PRESSURE: 42496000 -453.01 -141.543 -70.8232 -141.543 -1138.45 16.039 -70.8231 16.039 209.475 GPRESSURE: 42496000 -467.203 -29.2218 -65.3695 -210.45 -970.054 -36.7193 -55.8864 191.756 155.404 PRESSAVG: 42496000 39.161 1.37604 38.0806 1.37604 -26.4634 -20.9323 38.0806 -20.9323 27.8443 GPRESSAVG: 42496000 37.7204 2.14357 37.4625 1.41342 -26.8846 -21.3279 37.4379 -20.6693 29.1354 TIMING: 42496000 CPU: 35317.2, 0.00930606/step Wall: 35317.2, 0.00930607/step, 19.398 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42496000 1918.4670 10404.3352 6901.5472 95.0919 -81160.1720 469.0641 0.0000 0.0000 24419.7930 -36951.8736 310.3299 -61371.6666 -36787.8233 310.3624 -460.6612 -427.2843 351209.7099 13.5140 13.3237 PRESSURE: 42496500 -776.903 82.0748 -109.334 82.0748 -429.078 84.1212 -109.334 84.1212 -456.79 GPRESSURE: 42496500 -702.401 52.1599 -117.328 107.364 -418.866 1.94915 -117.784 -36.0203 -430.636 PRESSAVG: 42496500 26.2261 -30.2745 -42.8692 -30.2745 -62.3774 65.7258 -42.8692 65.7258 -1.1427 GPRESSAVG: 42496500 26.6599 -30.0462 -41.4874 -28.9478 -60.3946 67.164 -40.6098 65.8159 -0.70949 TIMING: 42496500 CPU: 35321.8, 0.00923963/step Wall: 35321.8, 0.00923962/step, 19.2582 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42496500 1928.8498 10393.5380 6915.2408 93.4570 -81054.1530 398.8114 0.0000 0.0000 24256.6860 -37067.5699 308.2571 -61324.2560 -36876.0479 310.4147 -554.2572 -517.3009 350853.2055 -12.4313 -11.4814 LDB: ============= START OF LOAD BALANCING ============== 35327.9 LDB: ============== END OF LOAD BALANCING =============== 35327.9 LDB: =============== DONE WITH MIGRATION ================ 35327.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35328.3 LDB: Largest compute 1184 load 0.044116 is 13.4% of average load 0.328804 LDB: Average compute 0.011218 is 3.4% of average load 0.328804 LDB: TIME 35328.3 LOAD: AVG 0.328804 MAX 0.357855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35328.3 LOAD: AVG 0.328804 MAX 0.357855 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35328.3 LOAD: AVG 0.328804 MAX 0.34583 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35328.3 LDB: =============== DONE WITH MIGRATION ================ 35328.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42497000 -11.573 -358.609 -159.023 -358.609 146.847 118.128 -159.023 118.128 -350.883 GPRESSURE: 42497000 -23.8329 -397.541 -168.745 -104.402 47.3583 104.327 -184.204 99.716 -217.81 PRESSAVG: 42497000 29.2459 -56.4998 29.5279 -56.4998 -37.7938 8.43377 29.5279 8.43377 21.7851 GPRESSAVG: 42497000 29.8751 -57.6357 29.4465 -57.421 -37.1344 8.36803 28.612 7.86102 21.7685 TIMING: 42497000 CPU: 35326.4, 0.00925373/step Wall: 35326.4, 0.00925373/step, 19.2863 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42497000 1956.9607 10632.5598 6882.0371 85.6450 -81518.5908 770.5206 0.0000 0.0000 24456.3056 -36734.5620 310.7939 -61190.8676 -36563.7667 310.6148 -71.8695 -64.7614 349465.2079 4.4124 4.8364 PRESSURE: 42497500 306.31 -339.138 140.874 -339.138 -265.432 -73.5214 140.874 -73.5214 653.611 GPRESSURE: 42497500 361.512 -266.676 87.2548 -285.427 -192.718 -183.174 -29.5827 170.605 568.653 PRESSAVG: 42497500 58.5202 -96.127 -13.3466 -96.127 -61.518 -44.7316 -13.3466 -44.7316 11.5337 GPRESSAVG: 42497500 56.7156 -95.495 -12.8961 -94.9004 -60.1619 -45.3682 -11.6865 -45.7183 11.5344 TIMING: 42497500 CPU: 35331, 0.00923742/step Wall: 35331, 0.00923742/step, 19.251 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42497500 1933.8956 10365.2992 6850.3225 105.1173 -81475.4768 742.9346 0.0000 0.0000 24466.7200 -37011.1877 310.9263 -61477.9076 -36841.7795 310.6715 231.4964 245.8156 350176.9598 2.8453 2.6960 PRESSURE: 42498000 15.1861 32.6155 61.3309 32.6155 250.579 35.4121 61.3309 35.4121 535.391 GPRESSURE: 42498000 186.248 10.4244 -44.2783 33.6503 193.753 -28.6395 -149.82 105.99 530.232 PRESSAVG: 42498000 86.3625 -30.6925 -53.1307 -30.6925 -54.4409 -15.0165 -53.1307 -15.0165 14.5069 GPRESSAVG: 42498000 88.0443 -31.9807 -52.426 -30.1415 -54.9111 -15.642 -55.737 -13.3926 14.4773 TIMING: 42498000 CPU: 35335.7, 0.00923188/step Wall: 35335.7, 0.00923188/step, 19.2382 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42498000 1859.4013 10412.5795 6829.7442 83.3949 -81195.5182 577.9386 0.0000 0.0000 24193.6408 -37238.8190 307.4559 -61432.4598 -37060.6915 309.9156 267.0521 303.4106 350100.6735 15.4762 15.8702 PRESSURE: 42498500 -320.082 -39.6309 355.465 -39.6309 -346.758 -105.087 355.465 -105.087 -131.779 GPRESSURE: 42498500 -421.213 13.2686 468.169 -50.3547 -286.889 -80.5426 311.91 92.7164 -16.6068 PRESSAVG: 42498500 -27.5196 -19.7435 -19.842 -19.7435 -29.3349 -42.9022 -19.842 -42.9022 -4.74501 GPRESSAVG: 42498500 -27.7104 -19.2522 -19.8023 -19.7436 -28.2535 -43.5146 -20.689 -43.702 -4.94728 TIMING: 42498500 CPU: 35340.3, 0.00924339/step Wall: 35340.3, 0.00924339/step, 19.2609 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42498500 1875.0454 10424.5335 6881.7940 100.4008 -81281.4613 396.2577 0.0000 0.0000 24291.2093 -37312.2207 308.6958 -61603.4301 -37127.6854 309.1542 -266.2063 -241.5698 350304.1936 -20.5331 -20.3037 LDB: ============= START OF LOAD BALANCING ============== 35342.7 LDB: ============== END OF LOAD BALANCING =============== 35342.7 LDB: =============== DONE WITH MIGRATION ================ 35342.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35343.1 LDB: Largest compute 1184 load 0.043287 is 13.1% of average load 0.330034 LDB: Average compute 0.011270 is 3.4% of average load 0.330034 LDB: TIME 35343.1 LOAD: AVG 0.330034 MAX 0.351447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35343.1 LOAD: AVG 0.330034 MAX 0.351447 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35343.1 LOAD: AVG 0.330034 MAX 0.347739 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35343.1 LDB: =============== DONE WITH MIGRATION ================ 35343.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42499000 34.9115 291.798 219.554 291.798 -174.575 119.956 219.554 119.956 273.579 GPRESSURE: 42499000 92.4702 69.4564 117.079 188.232 -184.532 87.2061 148.777 137.361 335.701 PRESSAVG: 42499000 45.5038 -18.7414 -7.10483 -18.7414 -16.7502 -96.1985 -7.10483 -96.1985 35.5503 GPRESSAVG: 42499000 43.0774 -19.0926 -7.70357 -17.8084 -16.1823 -96.6485 -6.83121 -93.5848 35.7891 TIMING: 42499000 CPU: 35344.9, 0.00926591/step Wall: 35344.9, 0.00926591/step, 19.3066 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42499000 1929.2415 10320.6229 6896.1255 87.5003 -81638.2620 637.7105 0.0000 0.0000 24159.4500 -37607.6113 307.0214 -61767.0613 -37426.2666 307.8532 44.6386 81.2131 349679.9465 21.4346 20.8947 PRESSURE: 42499500 -107.344 176.462 238.957 176.462 -822.759 -9.93998 238.957 -9.93998 -351.668 GPRESSURE: 42499500 37.1125 -10.8285 410.043 -14.1402 -883.697 10.5265 -71.5387 -146.977 -418.221 PRESSAVG: 42499500 61.6914 -23.7196 16.6622 -23.7196 -40.3845 -29.8035 16.6622 -29.8035 -21.0134 GPRESSAVG: 42499500 61.4424 -22.6906 15.3864 -23.4681 -38.9784 -30.0493 16.8438 -28.7622 -18.6412 TIMING: 42499500 CPU: 35349.5, 0.00926275/step Wall: 35349.5, 0.00926275/step, 19.2987 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42499500 1932.4211 10460.7544 6840.0635 90.0544 -81558.9462 466.6919 0.0000 0.0000 24377.0206 -37391.9403 309.7863 -61768.9609 -37220.5517 308.1283 -427.2571 -421.6017 349651.9532 0.0979 1.2743 WRITING COORDINATES TO DCD FILE AT STEP 42500000 WRITING COORDINATES TO RESTART FILE AT STEP 42500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42500000 464.604 142.496 237.567 142.496 -9.86942 436.98 237.567 436.98 -214.609 GPRESSURE: 42500000 383.157 49.7589 325.644 71.7224 -0.425726 490.853 300.2 330.189 -127.548 PRESSAVG: 42500000 7.96504 13.9893 21.7291 13.9893 41.1223 -15.1618 21.7291 -15.1618 -13.6649 GPRESSAVG: 42500000 8.05755 13.9628 23.5643 15.0896 39.0812 -15.1628 22.103 -16.917 -15.5058 TIMING: 42500000 CPU: 35354.2, 0.00937953/step Wall: 35354.2, 0.00937953/step, 19.5407 hours remaining, 3901.394531 MB of memory 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 1932.8886 10525.7964 6833.9108 90.5131 -81632.4199 518.3861 0.0000 0.0000 24337.9468 -37392.9780 309.2898 -61730.9248 -37212.2143 309.1856 80.0419 85.0611 349003.4535 11.8075 10.5443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500000 LDB: ============= START OF LOAD BALANCING ============== 35357.6 LDB: ============== END OF LOAD BALANCING =============== 35357.6 LDB: =============== DONE WITH MIGRATION ================ 35357.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35358 LDB: Largest compute 1338 load 0.043401 is 13.2% of average load 0.329873 LDB: Average compute 0.011237 is 3.4% of average load 0.329873 LDB: TIME 35358 LOAD: AVG 0.329873 MAX 0.350845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35358 LOAD: AVG 0.329873 MAX 0.350845 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35358 LOAD: AVG 0.329873 MAX 0.347519 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35358 LDB: =============== DONE WITH MIGRATION ================ 35358 Info: useSync: 1 useProxySync: 0 PRESSURE: 42500500 -539.468 180.771 118.501 180.771 -548.945 169.308 118.501 169.308 -57.3798 GPRESSURE: 42500500 -534.722 292.8 71.9852 43.2953 -412.313 154.28 155.372 -82.5962 -75.8856 PRESSAVG: 42500500 14.3634 -6.45384 -10.609 -6.45384 -56.3232 -3.70196 -10.609 -3.70196 -20.0773 GPRESSAVG: 42500500 15.4018 -3.4764 -11.6677 -8.33629 -57.2507 -4.87331 -7.18888 -2.19602 -19.8842 TIMING: 42500500 CPU: 35358.9, 0.00930269/step Wall: 35358.9, 0.00930269/step, 19.3793 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42500500 1903.2957 10512.9993 6893.4242 96.2865 -81340.7720 383.4102 0.0000 0.0000 24358.2323 -37193.1238 309.5476 -61551.3560 -37013.8812 309.5490 -381.9308 -340.9736 350574.7241 -20.6790 -20.5777 PRESSURE: 42501000 388.803 -217.981 67.5112 -217.981 260.596 -228.481 67.5112 -228.481 -16.6398 GPRESSURE: 42501000 319.674 -8.70531 239.856 -233.551 423.382 -46.7112 -148.349 -99.8168 -44.2141 PRESSAVG: 42501000 62.2314 19.4768 54.5385 19.4768 -66.4431 58.8632 54.5385 58.8632 4.55903 GPRESSAVG: 42501000 63.6475 17.5823 55.5246 18.9375 -68.2908 58.6992 53.4674 59.0614 4.52166 TIMING: 42501000 CPU: 35363.5, 0.00930186/step Wall: 35363.5, 0.00930186/step, 19.3763 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42501000 1899.0678 10482.7378 6842.7193 83.8706 -81967.3670 816.0155 0.0000 0.0000 24266.1493 -37576.8068 308.3774 -61842.9562 -37415.5146 307.9531 210.9197 232.9472 349969.4021 0.1158 -0.0406 PRESSURE: 42501500 199.113 309.221 -397.337 309.221 -957.538 -74.0237 -397.337 -74.0237 -473.554 GPRESSURE: 42501500 129.291 428.635 -306.577 402.672 -768.813 -50.7962 -201.347 10.27 -518.946 PRESSAVG: 42501500 37.8732 -11.1859 10.8881 -11.1859 -4.65658 -10.2534 10.8881 -10.2534 -17.2438 GPRESSAVG: 42501500 38.4484 -9.87239 10.3234 -9.93687 -3.74728 -12.1198 11.7223 -8.41236 -19.9505 TIMING: 42501500 CPU: 35368.1, 0.00921819/step Wall: 35368.1, 0.00921819/step, 19.2007 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42501500 1919.0489 10340.9508 6896.6281 83.8365 -81574.6005 599.4281 0.0000 0.0000 24329.5603 -37405.1477 309.1832 -61734.7080 -37223.1085 308.7765 -410.6595 -386.1560 350549.2700 5.3243 4.9169 LDB: ============= START OF LOAD BALANCING ============== 35372.5 LDB: ============== END OF LOAD BALANCING =============== 35372.5 LDB: =============== DONE WITH MIGRATION ================ 35372.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35372.8 LDB: Largest compute 1338 load 0.043850 is 13.3% of average load 0.329403 LDB: Average compute 0.011217 is 3.4% of average load 0.329403 LDB: TIME 35372.8 LOAD: AVG 0.329403 MAX 0.363352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35372.8 LOAD: AVG 0.329403 MAX 0.363352 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35372.8 LOAD: AVG 0.329403 MAX 0.346996 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35372.8 LDB: =============== DONE WITH MIGRATION ================ 35372.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42502000 229.67 138.587 503.001 138.587 241.234 387.686 503.001 387.686 235.541 GPRESSURE: 42502000 310.409 175.646 258.774 101.884 227.099 333.806 378.945 384.743 237.647 PRESSAVG: 42502000 0.661341 -24.954 37.5737 -24.954 -4.88284 -18.369 37.5737 -18.369 23.818 GPRESSAVG: 42502000 1.12178 -24.6379 38.5536 -25.4338 -4.32423 -18.1273 37.9197 -19.4529 22.6119 TIMING: 42502000 CPU: 35372.8, 0.00927391/step Wall: 35372.8, 0.00927391/step, 19.3155 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42502000 1910.9074 10434.2860 6872.6734 79.8367 -81600.9467 768.5155 0.0000 0.0000 24256.5028 -37278.2249 308.2548 -61534.7276 -37100.7584 308.6260 235.4818 258.3853 350153.5418 6.5322 6.4698 PRESSURE: 42502500 -236.024 179.137 -322.502 179.137 148.876 244.155 -322.502 244.155 162.959 GPRESSURE: 42502500 -134.459 103.898 -383.134 -15.3685 164.686 309.367 -242.125 182.241 90.3572 PRESSAVG: 42502500 -5.11032 -17.067 -25.7382 -17.067 14.3764 -8.16691 -25.7382 -8.16691 -3.65621 GPRESSAVG: 42502500 -7.39701 -17.2948 -24.5933 -17.0848 14.3389 -8.71307 -25.4595 -8.10093 -5.55186 TIMING: 42502500 CPU: 35377.4, 0.00925506/step Wall: 35377.4, 0.00925506/step, 19.2749 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42502500 1916.2510 10393.6530 6905.5578 90.1587 -81279.5481 523.4367 0.0000 0.0000 24228.4382 -37222.0528 307.8981 -61450.4910 -37051.3746 309.9490 25.2703 40.1946 351994.2150 1.8700 0.4634 PRESSURE: 42503000 409.263 25.0138 -147.754 25.0138 7.11568 -269.679 -147.754 -269.679 -358.54 GPRESSURE: 42503000 342.382 -283.214 -172.755 90.1233 145.973 -460.085 -110.759 -297.192 -361.809 PRESSAVG: 42503000 26.5577 -61.2398 -15.6877 -61.2398 -44.2567 -24.6903 -15.6877 -24.6903 -22.5252 GPRESSAVG: 42503000 27.6279 -61.5971 -16.2255 -60.8377 -44.2376 -22.4149 -13.6678 -25.1569 -22.1488 TIMING: 42503000 CPU: 35382, 0.00926852/step Wall: 35382, 0.00926852/step, 19.3017 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42503000 1946.1963 10450.7584 6890.4556 83.4602 -81517.0443 594.5515 0.0000 0.0000 24317.9499 -37233.6724 309.0357 -61551.6223 -37055.3827 309.0137 19.2795 42.1821 348050.3526 -13.4081 -12.9195 LDB: ============= START OF LOAD BALANCING ============== 35387.3 LDB: ============== END OF LOAD BALANCING =============== 35387.3 LDB: =============== DONE WITH MIGRATION ================ 35387.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35387.7 LDB: Largest compute 1272 load 0.041367 is 12.5% of average load 0.330650 LDB: Average compute 0.011289 is 3.4% of average load 0.330650 LDB: TIME 35387.7 LOAD: AVG 0.33065 MAX 0.358175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35387.7 LOAD: AVG 0.33065 MAX 0.358175 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35387.7 LOAD: AVG 0.33065 MAX 0.347389 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35387.7 LDB: =============== DONE WITH MIGRATION ================ 35387.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42503500 108.393 -253.174 -192.087 -253.174 -94.1008 156.165 -192.087 156.165 -87.8905 GPRESSURE: 42503500 -55.8175 -84.5885 -281.176 -298.332 32.5525 4.93032 -50.6875 196.825 -20.193 PRESSAVG: 42503500 -26.9746 -17.434 -37.9431 -17.434 -8.38534 -15.0472 -37.9431 -15.0472 25.5449 GPRESSAVG: 42503500 -26.8148 -16.6836 -35.8887 -17.9444 -8.48367 -16.0199 -36.6285 -12.2713 26.3071 TIMING: 42503500 CPU: 35386.7, 0.00930069/step Wall: 35386.7, 0.00930069/step, 19.3674 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42503500 1943.2080 10585.9904 6886.7922 95.7616 -81561.9646 596.7684 0.0000 0.0000 24638.1471 -36815.2970 313.1048 -61453.4441 -36648.1709 310.1480 -24.5327 -14.4860 349172.1675 -3.2717 -2.9971 PRESSURE: 42504000 -62.2798 89.5707 124.481 89.5707 -73.2707 -88.7946 124.481 -88.7946 779.732 GPRESSURE: 42504000 43.7356 135.726 46.4601 50.9689 -102.102 -62.872 73.8284 -56.3236 760.253 PRESSAVG: 42504000 -12.0737 16.9821 41.0279 16.9821 51.3202 -2.35243 41.0279 -2.35243 15.5924 GPRESSAVG: 42504000 -10.757 15.6197 39.1643 17.2447 50.9708 -0.0546079 39.5048 -1.77614 14.0555 TIMING: 42504000 CPU: 35391.3, 0.00928216/step Wall: 35391.3, 0.00928216/step, 19.3275 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42504000 1904.8939 10565.4051 6893.4844 80.3434 -81303.7313 460.4760 0.0000 0.0000 24504.1304 -36894.9981 311.4017 -61399.1285 -36710.0353 311.5284 214.7272 233.9623 349779.1392 18.2797 18.0898 PRESSURE: 42504500 178.22 78.7781 282.972 78.7781 50.3875 -326.152 282.972 -326.152 175.471 GPRESSURE: 42504500 86.4306 14.5665 210.762 -36.292 155.332 -203.841 257.196 -306.741 203.658 PRESSAVG: 42504500 -31.9715 24.1056 -30.6417 24.1056 56.0934 20.2531 -30.6417 20.2531 -18.1211 GPRESSAVG: 42504500 -34.007 25.3081 -31.207 23.3231 54.7549 22.0792 -29.7102 17.4805 -15.6815 TIMING: 42504500 CPU: 35396, 0.00927048/step Wall: 35396, 0.00927048/step, 19.3019 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42504500 1922.1798 10486.0372 6867.2625 79.8419 -81361.2153 568.2350 0.0000 0.0000 24430.1727 -37007.4862 310.4618 -61437.6589 -36833.9570 310.3572 134.6927 148.4735 348698.0528 2.0003 1.6888 LDB: ============= START OF LOAD BALANCING ============== 35402.2 LDB: ============== END OF LOAD BALANCING =============== 35402.2 LDB: =============== DONE WITH MIGRATION ================ 35402.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35402.5 LDB: Largest compute 454 load 0.046440 is 14.1% of average load 0.328509 LDB: Average compute 0.011248 is 3.4% of average load 0.328509 LDB: TIME 35402.5 LOAD: AVG 0.328509 MAX 0.350477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35402.5 LOAD: AVG 0.328509 MAX 0.350477 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35402.5 LOAD: AVG 0.328509 MAX 0.346209 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35402.5 LDB: =============== DONE WITH MIGRATION ================ 35402.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42505000 WRITING COORDINATES TO RESTART FILE AT STEP 42505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42505000 120.78 -425.35 544.852 -425.35 401.668 271.474 544.852 271.474 -589.809 GPRESSURE: 42505000 135.871 -276.831 425.073 -376.27 423.936 304.266 441.463 246.13 -504.077 PRESSAVG: 42505000 11.3367 -34.4758 -10.5713 -34.4758 16.7941 -56.475 -10.5713 -56.475 16.776 GPRESSAVG: 42505000 12.4247 -32.6971 -10.2868 -34.2608 16.837 -55.2941 -9.42294 -56.7755 17.1915 TIMING: 42505000 CPU: 35400.6, 0.00935002/step Wall: 35400.6, 0.00935002/step, 19.4662 hours remaining, 3901.394531 MB of memory 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 1878.1069 10328.1652 6984.5845 97.3601 -81415.0399 485.5054 0.0000 0.0000 24120.5827 -37520.7350 306.5275 -61641.3178 -37354.1558 309.4303 -22.4536 18.5767 350549.6920 14.9689 15.4844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42505000 PRESSURE: 42505500 -137.296 -14.1176 -52.9093 -14.1176 -428.683 272.106 -52.9093 272.106 158.703 GPRESSURE: 42505500 -98.2291 161.163 -2.57808 4.48077 -415.155 258.86 160.55 250.916 119.804 PRESSAVG: 42505500 1.61133 12.7602 -57.8532 12.7602 -1.55477 26.8041 -57.8532 26.8041 -1.33873 GPRESSAVG: 42505500 1.2541 14.1181 -56.416 11.4113 -1.05741 25.1054 -58.5556 28.5413 -0.833749 TIMING: 42505500 CPU: 35405.3, 0.00924412/step Wall: 35405.3, 0.00924412/step, 19.2445 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42505500 1895.7807 10405.4536 6861.0356 84.9704 -81464.6955 620.5397 0.0000 0.0000 24532.7713 -37064.1441 311.7656 -61596.9154 -36881.8954 309.1951 -135.7587 -131.1934 350535.0295 -0.4274 -0.2124 PRESSURE: 42506000 329.356 360.063 -322.97 360.063 10.2647 168.859 -322.97 168.859 25.8895 GPRESSURE: 42506000 420.466 388.137 -323.393 321.877 -133.431 115.776 -437.689 153.957 129.368 PRESSAVG: 42506000 23.9697 23.6954 -40.5442 23.6954 -23.9607 6.5049 -40.5442 6.5049 24.9682 GPRESSAVG: 42506000 23.7018 23.1368 -40.7884 22.9788 -24.5415 7.90763 -40.849 3.93871 25.1493 TIMING: 42506000 CPU: 35409.9, 0.00925137/step Wall: 35409.9, 0.00925137/step, 19.2583 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42506000 1856.3911 10477.9128 6892.0821 104.2292 -81366.7237 686.2638 0.0000 0.0000 24281.0327 -37068.8120 308.5665 -61349.8446 -36891.0037 310.5553 121.8367 138.8008 349361.5852 8.3257 8.1032 PRESSURE: 42506500 84.5499 -9.09002 -90.7161 -9.09002 108.453 58.3818 -90.7161 58.3818 -278.549 GPRESSURE: 42506500 38.2236 -109.009 115.598 -135.641 179.337 114.286 -147.589 25.132 -224.46 PRESSAVG: 42506500 83.2725 6.43177 48.1145 6.43177 -8.63847 -14.0137 48.1145 -14.0137 1.85422 GPRESSAVG: 42506500 83.2957 5.04633 49.1861 6.26009 -7.6857 -15.2361 49.2871 -14.0741 1.57755 TIMING: 42506500 CPU: 35414.5, 0.00927319/step Wall: 35414.5, 0.00927319/step, 19.3024 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42506500 1916.0506 10474.4531 6923.1661 87.6215 -81510.1011 763.2701 0.0000 0.0000 24382.4656 -36963.0741 309.8555 -61345.5397 -36774.8711 310.2806 -28.5153 -2.2999 351773.9823 25.4961 25.7292 LDB: ============= START OF LOAD BALANCING ============== 35417 LDB: ============== END OF LOAD BALANCING =============== 35417 LDB: =============== DONE WITH MIGRATION ================ 35417 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35417.4 LDB: Largest compute 3083 load 0.044305 is 13.4% of average load 0.329757 LDB: Average compute 0.011213 is 3.4% of average load 0.329757 LDB: TIME 35417.4 LOAD: AVG 0.329757 MAX 0.349444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35417.4 LOAD: AVG 0.329757 MAX 0.349444 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35417.4 LOAD: AVG 0.329757 MAX 0.347084 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35417.4 LDB: =============== DONE WITH MIGRATION ================ 35417.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42507000 -120.541 -156.495 -260.562 -156.495 -181.28 89.5369 -260.562 89.5369 -467.979 GPRESSURE: 42507000 -7.67178 -60.9334 -328.658 -153.644 -112.379 -52.9387 -371.057 198.274 -563.89 PRESSAVG: 42507000 4.5466 29.9549 -20.738 29.9549 -40.0981 -30.2119 -20.738 -30.2119 -16.5233 GPRESSAVG: 42507000 6.08996 29.823 -20.306 29.8489 -41.4027 -30.1406 -20.3411 -31.0137 -16.2066 TIMING: 42507000 CPU: 35419.2, 0.00926443/step Wall: 35419.2, 0.00926443/step, 19.2829 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42507000 1958.0823 10470.7861 6853.1034 81.5617 -81394.4924 593.6504 0.0000 0.0000 24483.6623 -36953.6462 311.1416 -61437.3085 -36769.8270 311.2013 -256.6000 -227.9803 350810.9174 -17.3583 -17.1731 PRESSURE: 42507500 215.092 77.0488 -255.726 77.0488 16.3004 -462.503 -255.726 -462.503 264.212 GPRESSURE: 42507500 115.005 204.102 -175.465 157.19 100.653 -284.584 -201.507 -319.211 326.307 PRESSAVG: 42507500 -31.2037 -38.62 11.3526 -38.62 32.9608 -42.4863 11.3526 -42.4863 -5.51181 GPRESSAVG: 42507500 -30.3019 -37.0697 10.8401 -37.2619 33.3496 -42.2734 12.1515 -42.815 -5.62276 TIMING: 42507500 CPU: 35423.8, 0.00922552/step Wall: 35423.8, 0.00922552/step, 19.2006 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42507500 1875.7374 10544.3662 6826.1548 84.5116 -81588.0863 688.1155 0.0000 0.0000 24159.4409 -37409.7599 307.0213 -61569.2009 -37229.9331 310.3718 165.2015 180.6551 349358.5672 -1.2516 -0.8584 PRESSURE: 42508000 -253.308 -107.772 -27.003 -107.772 -273.269 195.68 -27.003 195.68 34.9308 GPRESSURE: 42508000 -69.6455 -48.4014 46.4733 -314.121 -349.603 192.298 -60.8456 170.672 -50.4713 PRESSAVG: 42508000 0.0687679 30.0708 34.1377 30.0708 19.8746 53.6828 34.1377 53.6828 -6.07945 GPRESSAVG: 42508000 1.13143 32.0363 33.3048 30.5954 21.5444 52.8686 35.7506 52.419 -6.11525 TIMING: 42508000 CPU: 35428.4, 0.00921373/step Wall: 35428.4, 0.00921373/step, 19.1748 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42508000 1995.4427 10410.7234 6864.9684 82.4762 -81572.0437 581.1986 0.0000 0.0000 24412.2812 -37224.9532 310.2344 -61637.2344 -37054.9308 309.0265 -163.8823 -156.5733 349312.0771 4.6213 5.5202 LDB: ============= START OF LOAD BALANCING ============== 35431.8 LDB: ============== END OF LOAD BALANCING =============== 35431.8 LDB: =============== DONE WITH MIGRATION ================ 35431.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35432.1 LDB: Largest compute 454 load 0.044113 is 13.4% of average load 0.329878 LDB: Average compute 0.011257 is 3.4% of average load 0.329878 LDB: TIME 35432.1 LOAD: AVG 0.329878 MAX 0.352017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35432.1 LOAD: AVG 0.329878 MAX 0.352017 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35432.1 LOAD: AVG 0.329878 MAX 0.34774 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35432.1 LDB: =============== DONE WITH MIGRATION ================ 35432.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42508500 -109.343 156.938 -93.302 156.938 303.496 254.66 -93.302 254.66 299.017 GPRESSURE: 42508500 -26.1967 346.648 -43.3056 35.8337 316.479 194.203 -16.2754 -44.8741 291.748 PRESSAVG: 42508500 -20.4776 13.5738 29.3431 13.5738 11.5787 13.8142 29.3431 13.8142 11.0646 GPRESSAVG: 42508500 -19.2336 13.7695 30.2958 13.4733 10.7924 11.4877 29.9688 14.6708 11.6296 TIMING: 42508500 CPU: 35433, 0.00925205/step Wall: 35433, 0.00925205/step, 19.2533 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42508500 1899.7637 10399.9802 6866.1460 88.6558 -81734.4244 667.9556 0.0000 0.0000 24471.4371 -37340.4861 310.9862 -61811.9232 -37161.2849 309.1343 164.3900 194.0102 348952.5865 0.7219 1.0628 PRESSURE: 42509000 696.468 390.437 219.173 390.437 11.4691 -147.116 219.173 -147.116 399.646 GPRESSURE: 42509000 735.41 361.741 134.761 335.028 24.6727 -88.1418 202.293 -197.79 376.239 PRESSAVG: 42509000 -37.0205 -26.095 14.6353 -26.095 24.8415 -13.3603 14.6353 -13.3603 -13.4084 GPRESSAVG: 42509000 -37.3397 -25.2504 13.2382 -23.4561 25.0463 -13.1072 12.803 -13.8582 -13.5524 TIMING: 42509000 CPU: 35437.6, 0.00926825/step Wall: 35437.6, 0.00926825/step, 19.2857 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42509000 1940.9321 10411.2592 6850.6165 93.9563 -81432.4171 471.8530 0.0000 0.0000 24218.0914 -37445.7086 307.7667 -61663.8000 -37270.1785 309.8438 369.1946 378.7741 349045.0978 -8.5291 -8.6153 PRESSURE: 42509500 203.527 -129.549 123.137 -129.549 -129.876 -119.028 123.137 -119.028 176.278 GPRESSURE: 42509500 214.695 -138.267 -8.55665 -171.761 -112.641 -92.5565 100.372 -84.3273 159.167 PRESSAVG: 42509500 -7.61381 -10.4984 11.0926 -10.4984 -16.0633 32.312 11.0926 32.312 -2.0747 GPRESSAVG: 42509500 -7.61384 -10.1577 11.2149 -11.6517 -16.6652 31.4028 10.8074 31.1861 -1.04755 TIMING: 42509500 CPU: 35442.3, 0.00921838/step Wall: 35442.3, 0.00921838/step, 19.1806 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42509500 1853.7589 10460.1224 6878.7831 91.4591 -81672.3346 631.5086 0.0000 0.0000 24410.1723 -37346.5302 310.2076 -61756.7025 -37170.6097 308.6205 83.3097 87.0740 349567.8101 -8.5840 -8.4422 LDB: ============= START OF LOAD BALANCING ============== 35446.6 LDB: ============== END OF LOAD BALANCING =============== 35446.6 LDB: =============== DONE WITH MIGRATION ================ 35446.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35446.9 LDB: Largest compute 3083 load 0.044018 is 13.4% of average load 0.329422 LDB: Average compute 0.011273 is 3.4% of average load 0.329422 LDB: TIME 35446.9 LOAD: AVG 0.329422 MAX 0.349799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35446.9 LOAD: AVG 0.329422 MAX 0.349799 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35447 LOAD: AVG 0.329422 MAX 0.346931 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35447 LDB: =============== DONE WITH MIGRATION ================ 35447 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42510000 WRITING COORDINATES TO RESTART FILE AT STEP 42510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42510000 -814.498 466.853 -243.294 466.853 -460.983 151.958 -243.294 151.958 -788.486 GPRESSURE: 42510000 -783.262 391.897 -54.4188 493.118 -472.066 137.548 -364.223 69.5068 -794.709 PRESSAVG: 42510000 -24.8985 -31.7579 39.1032 -31.7579 7.06297 -64.2346 39.1032 -64.2346 -0.181424 GPRESSAVG: 42510000 -25.1351 -33.7179 39.3002 -31.365 7.20803 -62.8063 38.5848 -65.2818 -0.707181 TIMING: 42510000 CPU: 35447, 0.00947291/step Wall: 35447, 0.00947291/step, 19.7089 hours remaining, 3901.394531 MB of memory 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 1935.5692 10328.2522 6834.5478 88.0506 -81258.1418 323.1743 0.0000 0.0000 24421.6574 -37326.8903 310.3536 -61748.5477 -37153.7459 309.2387 -687.9889 -683.3456 349113.6402 -6.0056 -6.2114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42510000 PRESSURE: 42510500 625.571 -48.4949 -20.5604 -48.4949 346.205 -74.0385 -20.5604 -74.0385 -2.69703 GPRESSURE: 42510500 637.729 66.39 -144.428 -34.2003 284.498 -96.4492 -46.7233 -3.08983 67.523 PRESSAVG: 42510500 -1.40793 22.336 -88.6737 22.336 26.1746 -112.822 -88.6737 -112.822 -14.5983 GPRESSAVG: 42510500 -1.24084 23.4184 -89.9047 21.5493 25.1293 -114.788 -87.1915 -111.257 -12.4383 TIMING: 42510500 CPU: 35451.6, 0.0092831/step Wall: 35451.6, 0.0092831/step, 19.3127 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42510500 1899.2475 10397.4634 6904.6429 90.2173 -81648.1381 595.3492 0.0000 0.0000 24320.8501 -37440.3676 309.0725 -61761.2177 -37260.6816 308.7280 323.0264 329.9164 348027.4853 3.3895 3.8167 PRESSURE: 42511000 -168.984 60.707 -109.72 60.707 -311.249 292.075 -109.72 292.075 60.2723 GPRESSURE: 42511000 -164.049 -94.3971 -155.357 155.468 -86.379 262.529 -88.8775 -91.6745 -82.514 PRESSAVG: 42511000 -31.8122 -46.2438 -11.6736 -46.2438 -7.68118 -90.9534 -11.6736 -90.9534 -10.0661 GPRESSAVG: 42511000 -31.3676 -46.2254 -11.3252 -48.0375 -7.48208 -91.2024 -10.1876 -91.7634 -9.42497 TIMING: 42511000 CPU: 35456.3, 0.00927064/step Wall: 35456.3, 0.00927064/step, 19.2855 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42511000 1882.3158 10258.6179 6838.7019 93.4368 -81473.3279 427.1317 0.0000 0.0000 24464.6353 -37508.4883 310.8998 -61973.1236 -37319.2558 308.0852 -139.9870 -110.9808 349929.8017 -16.5198 -16.0916 LDB: ============= START OF LOAD BALANCING ============== 35461.5 LDB: ============== END OF LOAD BALANCING =============== 35461.5 LDB: =============== DONE WITH MIGRATION ================ 35461.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35461.9 LDB: Largest compute 454 load 0.042557 is 12.9% of average load 0.330057 LDB: Average compute 0.011302 is 3.4% of average load 0.330057 LDB: TIME 35461.9 LOAD: AVG 0.330057 MAX 0.35408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35461.9 LOAD: AVG 0.330057 MAX 0.35408 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35461.9 LOAD: AVG 0.330057 MAX 0.347941 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35461.9 LDB: =============== DONE WITH MIGRATION ================ 35461.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42511500 126.506 -189.128 -72.4336 -189.128 204.094 -150.873 -72.4336 -150.873 -312.276 GPRESSURE: 42511500 261.744 96.0063 -100.699 -114.234 245.011 -313.561 -275.013 -262.051 -475.267 PRESSAVG: 42511500 -114.95 -12.4992 13.8235 -12.4992 27.0783 -55.861 13.8235 -55.861 -6.87702 GPRESSAVG: 42511500 -114.025 -11.4545 11.3948 -13.6476 26.3498 -55.709 9.78776 -58.0918 -8.21512 TIMING: 42511500 CPU: 35460.9, 0.0092953/step Wall: 35460.9, 0.0092953/step, 19.3355 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42511500 1945.4218 10588.8798 6891.4319 82.3864 -81706.7990 597.5229 0.0000 0.0000 24247.5051 -37353.6511 308.1405 -61601.1562 -37170.0534 308.4265 6.1079 10.4961 349322.0598 -31.5830 -31.9634 PRESSURE: 42512000 601.659 -31.8933 358.202 -31.8933 66.1553 82.4019 358.202 82.4019 -229.456 GPRESSURE: 42512000 603.092 33.9989 379.779 -227.68 130.828 126.282 81.2386 -43.4503 -190.536 PRESSAVG: 42512000 13.8788 -47.2169 -22.0883 -47.2169 13.9085 9.00776 -22.0883 9.00776 -8.35022 GPRESSAVG: 42512000 14.2728 -47.0011 -22.3833 -47.0134 13.557 9.87989 -22.3691 9.89767 -9.77688 TIMING: 42512000 CPU: 35465.6, 0.00928649/step Wall: 35465.6, 0.00928649/step, 19.3159 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42512000 1843.0857 10239.6116 6885.7793 90.5327 -81234.4513 477.6881 0.0000 0.0000 24238.3574 -37459.3965 308.0242 -61697.7539 -37275.0989 308.2674 146.1193 181.1281 350905.6500 6.4790 6.0176 PRESSURE: 42512500 -565.859 158.849 133.681 158.849 -924.661 131.573 133.681 131.573 -451.16 GPRESSURE: 42512500 -483.57 214.508 28.2221 115.771 -906.961 108.786 141.924 -83.8973 -446.901 PRESSAVG: 42512500 25.2124 -7.66634 -35.8765 -7.66634 -31.0743 7.45699 -35.8765 7.45699 3.14666 GPRESSAVG: 42512500 24.7798 -7.04881 -35.354 -6.40083 -31.4187 8.02354 -36.6303 7.04631 1.51286 TIMING: 42512500 CPU: 35470.2, 0.00929248/step Wall: 35470.2, 0.00929249/step, 19.3271 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42512500 1940.1627 10396.4226 6846.6164 87.5158 -81346.2523 486.9781 0.0000 0.0000 24259.0017 -37329.5551 308.2866 -61588.5568 -37157.5752 308.6490 -647.2267 -612.4771 351889.5865 -0.9051 -1.7087 LDB: ============= START OF LOAD BALANCING ============== 35476.4 LDB: ============== END OF LOAD BALANCING =============== 35476.4 LDB: =============== DONE WITH MIGRATION ================ 35476.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35476.7 LDB: Largest compute 1184 load 0.043895 is 13.3% of average load 0.330041 LDB: Average compute 0.011256 is 3.4% of average load 0.330041 LDB: TIME 35476.7 LOAD: AVG 0.330041 MAX 0.353338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35476.7 LOAD: AVG 0.330041 MAX 0.353338 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35476.7 LOAD: AVG 0.330041 MAX 0.347928 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35476.8 LDB: =============== DONE WITH MIGRATION ================ 35476.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42513000 -224.391 -194.079 304.746 -194.079 195.959 -230.224 304.746 -230.224 55.2385 GPRESSURE: 42513000 -136.189 -169.306 292.299 -52.8226 216.311 -181.279 337.164 -226.55 55.4579 PRESSAVG: 42513000 67.6347 25.4885 24.7773 25.4885 -85.0107 -26.6739 24.7773 -26.6739 9.84024 GPRESSAVG: 42513000 67.2078 23.6812 25.5791 24.9961 -87.4115 -26.5094 23.6129 -27.05 10.9643 TIMING: 42513000 CPU: 35474.9, 0.0092908/step Wall: 35474.9, 0.0092908/step, 19.3223 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42513000 1909.7733 10499.4528 6856.4534 78.1432 -81666.4226 742.1915 0.0000 0.0000 24182.4141 -37397.9943 307.3133 -61580.4083 -37228.4272 309.1455 8.9353 45.1934 349995.6335 -2.5119 -3.0798 PRESSURE: 42513500 -625.604 8.48659 -36.5193 8.48659 -955.495 -68.4833 -36.5193 -68.4833 -509.718 GPRESSURE: 42513500 -569.482 -174.498 -141.193 89.025 -905.531 15.3342 70.258 158.913 -629.941 PRESSAVG: 42513500 58.9404 -48.6952 29.2502 -48.6952 -23.112 -35.8364 29.2502 -35.8364 2.41446 GPRESSAVG: 42513500 60.7116 -47.3985 30.2738 -46.071 -24.1173 -36.2703 30.9891 -34.9849 2.06782 TIMING: 42513500 CPU: 35479.5, 0.00920971/step Wall: 35479.5, 0.00920971/step, 19.1524 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42513500 1907.8295 10365.7042 6824.7401 84.4710 -80941.5715 294.4508 0.0000 0.0000 24429.5829 -37034.7930 310.4543 -61464.3759 -36848.4713 310.1505 -696.9392 -701.6514 351991.4368 12.7476 12.8874 PRESSURE: 42514000 -67.6104 473.611 -89.7211 473.611 -17.8974 -338.724 -89.7211 -338.724 -456.435 GPRESSURE: 42514000 -70.8517 323.955 -162.035 381.663 -105.542 -298.416 -18.4797 -443.702 -308.235 PRESSAVG: 42514000 -2.53338 -5.72082 38.188 -5.72082 -7.44551 30.8707 38.188 30.8707 37.7684 GPRESSAVG: 42514000 -2.57298 -4.84498 37.733 -6.25489 -6.59659 30.919 36.9741 28.4764 37.7034 TIMING: 42514000 CPU: 35484.1, 0.00928205/step Wall: 35484.1, 0.00928205/step, 19.3015 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42514000 1911.7697 10421.3075 6864.6564 99.8479 -81375.8393 589.2543 0.0000 0.0000 24282.3634 -37206.6401 308.5834 -61489.0035 -37023.9893 309.4851 -180.6477 -161.5430 349162.1871 9.2632 9.5113 PRESSURE: 42514500 -79.4893 101.925 -481.2 101.925 405.125 -27.4993 -481.2 -27.4993 71.1478 GPRESSURE: 42514500 18.5579 -26.0661 -461.899 143.53 215.566 21.7199 -352.676 67.7183 299.46 PRESSAVG: 42514500 26.7565 -63.9235 32.1696 -63.9235 -40.1649 14.5868 32.1696 14.5868 -13.8881 GPRESSAVG: 42514500 28.3025 -63.8894 32.8082 -63.9603 -39.4865 14.3337 32.6352 15.6635 -14.6898 TIMING: 42514500 CPU: 35488.8, 0.00931218/step Wall: 35488.8, 0.00931218/step, 19.3629 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42514500 1844.8721 10343.8678 6869.2448 96.4972 -81068.6521 461.0534 0.0000 0.0000 24316.0263 -37137.0906 309.0112 -61453.1169 -36956.0330 310.0444 132.2613 177.8613 349943.9982 -9.0988 -8.6246 LDB: ============= START OF LOAD BALANCING ============== 35491.2 LDB: ============== END OF LOAD BALANCING =============== 35491.2 LDB: =============== DONE WITH MIGRATION ================ 35491.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35491.6 LDB: Largest compute 3083 load 0.046116 is 14.0% of average load 0.329543 LDB: Average compute 0.011253 is 3.4% of average load 0.329543 LDB: TIME 35491.6 LOAD: AVG 0.329543 MAX 0.365081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35491.6 LOAD: AVG 0.329543 MAX 0.365081 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35491.6 LOAD: AVG 0.329543 MAX 0.347243 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35491.6 LDB: =============== DONE WITH MIGRATION ================ 35491.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42515000 WRITING COORDINATES TO RESTART FILE AT STEP 42515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42515000 -32.9754 -376.996 71.9494 -376.996 120.878 348.294 71.9494 348.294 591.211 GPRESSURE: 42515000 124.071 -593.422 118.816 -324.216 129.218 217.524 -85.7981 216.176 500.09 PRESSAVG: 42515000 18.3657 -36.6075 44.1419 -36.6075 1.09369 26.5064 44.1419 26.5064 -1.43863 GPRESSAVG: 42515000 17.9383 -38.0079 43.0391 -37.2116 0.861835 26.9529 46.1552 26.5494 -1.61601 TIMING: 42515000 CPU: 35493.4, 0.0093408/step Wall: 35493.4, 0.0093408/step, 19.4211 hours remaining, 3901.394531 MB of memory 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 1869.5077 10423.0760 6929.9804 93.5123 -81320.6656 455.9925 0.0000 0.0000 24308.8514 -37239.7453 308.9200 -61548.5966 -37064.8906 309.7871 226.3712 251.1262 349274.3420 6.0069 5.7281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42515000 PRESSURE: 42515500 -132.353 24.9197 341.966 24.9197 244.956 -47.6161 341.966 -47.6161 36.4338 GPRESSURE: 42515500 -138.179 114.667 284.463 108.998 259.444 -40.7245 253.824 17.6105 89.124 PRESSAVG: 42515500 33.5955 -12.9478 -29.9063 -12.9478 -16.5012 40.623 -29.9063 40.623 -5.4828 GPRESSAVG: 42515500 33.091 -9.47456 -28.3008 -10.7729 -15.1224 41.8637 -30.9125 43.8943 -5.41084 TIMING: 42515500 CPU: 35498.1, 0.00929009/step Wall: 35498.1, 0.00929009/step, 19.3144 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42515500 1917.0256 10423.0687 6877.4748 87.8203 -81500.9774 761.0802 0.0000 0.0000 24501.9838 -36932.5239 311.3744 -61434.5077 -36752.7457 310.1860 49.6790 70.1298 350534.3381 3.8705 4.1859 PRESSURE: 42516000 -264.752 -203.829 183.139 -203.829 -454.545 307.312 183.139 307.312 -358.806 GPRESSURE: 42516000 -213.856 -184.668 99.418 -150.339 -390.988 423.056 368.896 257.588 -426.478 PRESSAVG: 42516000 42.6691 -7.81488 3.26489 -7.81488 -3.13362 49.5962 3.26489 49.5962 12.8805 GPRESSAVG: 42516000 44.328 -7.91728 2.60556 -9.62397 -2.50896 50.0193 5.19147 50.0718 12.0896 TIMING: 42516000 CPU: 35502.7, 0.00932675/step Wall: 35502.7, 0.00932675/step, 19.3893 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42516000 1925.5489 10492.5699 6883.2480 84.0920 -81077.4298 254.3067 0.0000 0.0000 24410.7883 -37026.8760 310.2155 -61437.6643 -36844.0412 310.6959 -359.3676 -343.7741 349430.6554 17.4720 17.9695 LDB: ============= START OF LOAD BALANCING ============== 35506.1 LDB: ============== END OF LOAD BALANCING =============== 35506.1 LDB: =============== DONE WITH MIGRATION ================ 35506.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35506.5 LDB: Largest compute 3084 load 0.043209 is 13.1% of average load 0.329559 LDB: Average compute 0.011291 is 3.4% of average load 0.329559 LDB: TIME 35506.5 LOAD: AVG 0.329559 MAX 0.352423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35506.5 LOAD: AVG 0.329559 MAX 0.352423 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35506.5 LOAD: AVG 0.329559 MAX 0.347246 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35506.5 LDB: =============== DONE WITH MIGRATION ================ 35506.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42516500 -127.897 103.504 64.0784 103.504 180.578 -107.997 64.0784 -107.997 127.743 GPRESSURE: 42516500 -93.7299 167.597 5.50381 32.9151 157.4 -90.4491 267.077 -202.146 115.663 PRESSAVG: 42516500 -23.422 7.81197 -10.6896 7.81197 10.738 26.1304 -10.6896 26.1304 -0.983383 GPRESSAVG: 42516500 -23.3061 6.65601 -10.9393 6.84656 11.8441 26.7637 -11.5573 22.8101 -0.093864 TIMING: 42516500 CPU: 35507.4, 0.00930027/step Wall: 35507.4, 0.00930027/step, 19.3329 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42516500 1904.9548 10423.6931 6855.1953 92.0072 -81593.6041 541.5649 0.0000 0.0000 24347.6699 -37428.5189 309.4134 -61776.1888 -37252.4373 310.2598 60.1412 59.7779 348210.9149 -4.5558 -3.8519 PRESSURE: 42517000 -662.186 51.2326 50.1753 51.2326 -304.177 -326.001 50.1753 -326.001 250.907 GPRESSURE: 42517000 -500.269 288.066 75.9689 206.061 -327.317 -220.423 -184.659 -164.668 147.601 PRESSAVG: 42517000 -2.85197 -50.2576 53.1375 -50.2576 -23.5804 49.3517 53.1375 49.3517 10.3952 GPRESSAVG: 42517000 -2.79 -48.7455 53.7888 -52.2655 -24.4845 49.2701 53.3663 50.0826 11.9889 TIMING: 42517000 CPU: 35512, 0.00931016/step Wall: 35512, 0.00931016/step, 19.3522 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42517000 1916.0612 10457.5595 6861.0064 88.5408 -81228.0111 307.6237 0.0000 0.0000 24334.5043 -37262.7152 309.2460 -61597.2196 -37092.3247 309.7171 -238.4854 -226.6615 348855.0277 -5.3457 -5.0952 PRESSURE: 42517500 49.3766 -175.463 169.942 -175.463 -27.6869 -208.941 169.942 -208.941 -3.64079 GPRESSURE: 42517500 104.205 -176.632 -20.9366 -40.5468 61.1091 -164.453 109.297 -240.516 -121.54 PRESSAVG: 42517500 7.14815 -15.0103 22.9129 -15.0103 -19.9149 -52.3088 22.9129 -52.3088 -7.01063 GPRESSAVG: 42517500 8.80004 -17.1071 20.9259 -14.7242 -21.3351 -53.7973 22.6188 -50.8711 -5.83756 TIMING: 42517500 CPU: 35516.7, 0.00927807/step Wall: 35516.7, 0.00927807/step, 19.2842 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42517500 1969.4554 10464.3256 6848.4357 83.4168 -81436.5662 614.2313 0.0000 0.0000 24415.0739 -37041.6275 310.2699 -61456.7014 -36873.2314 310.3708 6.0163 14.5912 350555.1962 -6.5925 -6.1242 LDB: ============= START OF LOAD BALANCING ============== 35521 LDB: ============== END OF LOAD BALANCING =============== 35521 LDB: =============== DONE WITH MIGRATION ================ 35521 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35521.4 LDB: Largest compute 1118 load 0.044055 is 13.4% of average load 0.328635 LDB: Average compute 0.011228 is 3.4% of average load 0.328635 LDB: TIME 35521.4 LOAD: AVG 0.328635 MAX 0.353024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35521.4 LOAD: AVG 0.328635 MAX 0.353024 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35521.4 LOAD: AVG 0.328635 MAX 0.3465 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35521.4 LDB: =============== DONE WITH MIGRATION ================ 35521.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42518000 -375.648 -175.979 56.4106 -175.979 -248.509 86.9693 56.4106 86.9693 120.758 GPRESSURE: 42518000 -306.227 -74.2105 106.89 -200.271 -251.077 191.409 6.16082 163.87 129.418 PRESSAVG: 42518000 -3.66786 -8.33944 -12.5428 -8.33944 78.7799 17.2156 -12.5428 17.2156 1.60711 GPRESSAVG: 42518000 -4.16437 -10.1626 -13.4758 -7.70976 77.5918 17.8751 -11.0814 15.4985 -0.728338 TIMING: 42518000 CPU: 35521.3, 0.00928718/step Wall: 35521.3, 0.00928719/step, 19.3019 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42518000 1904.0632 10416.7449 6857.4821 101.4852 -81266.5486 563.3781 0.0000 0.0000 24550.6716 -36872.7235 311.9931 -61423.3951 -36695.0149 310.7051 -167.7997 -142.6289 350481.3489 25.5731 24.2330 PRESSURE: 42518500 190.052 202.109 170.743 202.109 191.21 -237.778 170.743 -237.778 -52.9222 GPRESSURE: 42518500 56.7452 66.6228 18.8071 108.647 349.957 -170.467 198.826 -179.346 -64.5388 PRESSAVG: 42518500 -25.4197 24.8308 66.4353 24.8308 0.395475 -41.5797 66.4353 -41.5797 -2.78138 GPRESSAVG: 42518500 -26.7681 25.7772 65.0337 22.9776 -0.220436 -42.1524 65.4635 -41.2874 -2.3946 TIMING: 42518500 CPU: 35525.9, 0.00922846/step Wall: 35525.9, 0.00922846/step, 19.1785 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42518500 1882.4012 10394.8295 6865.1194 84.5029 -81332.9848 459.9978 0.0000 0.0000 24415.8453 -37230.2886 310.2797 -61646.1339 -37051.6521 310.1326 109.4468 114.0546 348223.5010 -9.2685 -9.7944 PRESSURE: 42519000 -129.921 227.361 -355.877 227.361 -536.638 -80.9888 -355.877 -80.9888 162.011 GPRESSURE: 42519000 -107.61 213.484 -316.751 100.929 -567.451 -126.559 -327.597 18.2176 175.109 PRESSAVG: 42519000 29.0378 14.4674 56.7433 14.4674 9.87297 -37.9642 56.7433 -37.9642 24.5659 GPRESSAVG: 42519000 29.1592 13.7034 55.1817 15.8327 8.68046 -37.2224 56.614 -36.4084 23.1208 TIMING: 42519000 CPU: 35530.6, 0.00928133/step Wall: 35530.6, 0.00928133/step, 19.2871 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42519000 1869.7201 10442.8380 6893.8255 89.7236 -81293.9948 536.9734 0.0000 0.0000 24249.3967 -37211.5173 308.1645 -61460.9141 -37039.3553 310.0662 -168.1827 -166.6506 349193.4286 21.1589 20.3202 LDB: ============= START OF LOAD BALANCING ============== 35535.8 LDB: ============== END OF LOAD BALANCING =============== 35535.8 LDB: =============== DONE WITH MIGRATION ================ 35535.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35536.2 LDB: Largest compute 3083 load 0.044799 is 13.6% of average load 0.330252 LDB: Average compute 0.011300 is 3.4% of average load 0.330252 LDB: TIME 35536.2 LOAD: AVG 0.330252 MAX 0.358217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35536.2 LOAD: AVG 0.330252 MAX 0.358217 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35536.2 LOAD: AVG 0.330252 MAX 0.347986 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35536.2 LDB: =============== DONE WITH MIGRATION ================ 35536.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42519500 -75.0062 -180.777 72.3958 -180.777 358.278 97.3557 72.3958 97.3557 448.372 GPRESSURE: 42519500 -136.679 -246.134 28.5894 -234.348 420.699 75.8175 141.284 26.8379 468.762 PRESSAVG: 42519500 18.5061 -32.3617 -0.0986122 -32.3617 83.807 -6.68965 -0.0986122 -6.68965 20.9106 GPRESSAVG: 42519500 18.1089 -31.4795 2.16077 -31.3497 83.1389 -6.91581 -0.871885 -8.80428 21.8958 TIMING: 42519500 CPU: 35535.2, 0.00931774/step Wall: 35535.2, 0.00931774/step, 19.3615 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42519500 1874.2967 10364.8425 6876.7302 84.3204 -81535.6499 704.2251 0.0000 0.0000 24471.4894 -37159.7455 310.9869 -61631.2349 -36983.7734 309.9733 243.8811 250.9273 348537.7805 41.0746 41.0479 WRITING COORDINATES TO DCD FILE AT STEP 42520000 WRITING COORDINATES TO RESTART FILE AT STEP 42520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42520000 147.579 38.7916 -188.96 38.7916 244.464 -2.16889 -188.96 -2.16889 -750.409 GPRESSURE: 42520000 123.656 174.845 -86.4355 -123.948 134.644 105.425 14.4686 -85.427 -508.494 PRESSAVG: 42520000 2.37105 -35.9314 42.8313 -35.9314 6.88175 20.374 42.8313 20.374 17.0648 GPRESSAVG: 42520000 2.91547 -37.2451 41.2484 -35.7504 8.46406 19.8772 46.2234 23.5133 14.8551 TIMING: 42520000 CPU: 35539.9, 0.00932599/step Wall: 35539.9, 0.00932599/step, 19.3773 hours remaining, 3901.394531 MB of memory 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 1973.7491 10599.8740 6900.1494 89.5446 -81154.7033 557.6699 0.0000 0.0000 24315.7279 -36717.9884 309.0074 -61033.7163 -36557.8144 310.0655 -119.4551 -83.3982 348880.6896 8.7726 8.7449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42520000 PRESSURE: 42520500 -133.772 -114.4 176.282 -114.4 -389.874 -283.658 176.282 -283.658 9.85192 GPRESSURE: 42520500 -253.512 -348.732 377.014 19.8099 -192.81 -365.637 123.131 -362.111 -26.9653 PRESSAVG: 42520500 15.5085 -22.4871 30.4161 -22.4871 16.2982 31.4267 30.4161 31.4267 15.1185 GPRESSAVG: 42520500 17.125 -21.9557 31.2838 -21.6906 15.8263 30.7815 29.9209 31.1704 14.4898 TIMING: 42520500 CPU: 35544.6, 0.00932606/step Wall: 35544.6, 0.00932606/step, 19.3762 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42520500 1942.8848 10460.2838 6868.8202 88.7660 -81180.9359 365.3712 0.0000 0.0000 24445.7518 -37009.0582 310.6598 -61454.8099 -36831.9430 311.6768 -171.2646 -157.7624 348686.6198 15.6417 15.8137 LDB: ============= START OF LOAD BALANCING ============== 35550.7 LDB: ============== END OF LOAD BALANCING =============== 35550.7 LDB: =============== DONE WITH MIGRATION ================ 35550.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35551.1 LDB: Largest compute 3083 load 0.043303 is 13.2% of average load 0.329162 LDB: Average compute 0.011257 is 3.4% of average load 0.329162 LDB: TIME 35551.1 LOAD: AVG 0.329162 MAX 0.367246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35551.1 LOAD: AVG 0.329162 MAX 0.367246 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35551.1 LOAD: AVG 0.329162 MAX 0.346518 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35551.1 LDB: =============== DONE WITH MIGRATION ================ 35551.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42521000 275.19 93.7494 -170.541 93.7494 134.582 -27.8784 -170.541 -27.8784 -324.397 GPRESSURE: 42521000 306.788 220.511 -47.7663 -151.329 92.0927 45.2596 -188.657 -18.6669 -198.056 PRESSAVG: 42521000 -69.2918 43.7201 51.7527 43.7201 59.8475 -4.75653 51.7527 -4.75653 6.63911 GPRESSAVG: 42521000 -69.7857 42.7541 51.935 42.5433 60.3083 -5.50563 52.7163 -4.95147 7.12513 TIMING: 42521000 CPU: 35549.2, 0.00932517/step Wall: 35549.2, 0.00932517/step, 19.373 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42521000 1953.1465 10326.7975 6955.9808 79.9216 -81391.5371 587.4260 0.0000 0.0000 24608.0409 -36880.2239 312.7222 -61488.2647 -36698.4245 310.8761 28.4582 66.9416 349545.1717 -0.9350 -0.7841 PRESSURE: 42521500 390.085 185.044 5.88677 185.044 133.654 98.5999 5.88677 98.5999 372.396 GPRESSURE: 42521500 295.143 239.714 111.745 342.175 315.3 -40.3455 -70.4409 19.343 328.174 PRESSAVG: 42521500 -32.1027 44.0226 18.1169 44.0226 29.5448 -38.742 18.1169 -38.742 10.0396 GPRESSAVG: 42521500 -33.5635 46.8535 19.7093 44.0695 28.6713 -38.8269 16.6822 -37.9358 11.6469 TIMING: 42521500 CPU: 35553.9, 0.00927023/step Wall: 35553.9, 0.00927023/step, 19.2576 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42521500 1899.6315 10549.3651 6881.2347 78.7721 -81388.9472 704.9373 0.0000 0.0000 24462.0875 -36812.9191 310.8674 -61275.0066 -36640.5890 311.3544 298.7115 312.8721 349291.6080 2.4939 2.2516 PRESSURE: 42522000 -257.808 -310.766 -113.611 -310.766 -125.858 120.25 -113.611 120.25 -100.036 GPRESSURE: 42522000 -221.698 -402.725 34.6432 -201.532 -239.479 132.606 -178.581 -26.3667 0.147633 PRESSAVG: 42522000 24.0024 20.5833 41.347 20.5833 10.036 -6.60416 41.347 -6.60416 -20.3959 GPRESSAVG: 42522000 25.3699 21.0649 40.6049 22.153 9.04817 -7.49591 42.7881 -5.10654 -21.2445 TIMING: 42522000 CPU: 35558.5, 0.0092944/step Wall: 35558.5, 0.0092944/step, 19.3065 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42522000 1890.8952 10474.4415 6938.4990 85.2976 -81205.7261 548.2772 0.0000 0.0000 24281.3006 -36987.0150 308.5699 -61268.3156 -36799.3299 311.3971 -161.2340 -153.6766 349906.1083 4.5475 4.3912 PRESSURE: 42522500 9.7324 -274.674 -80.0796 -274.674 168.492 22.3896 -80.0796 22.3896 -19.358 GPRESSURE: 42522500 -24.2569 -205.219 104.497 -316.616 191.675 -158.03 -147.632 178.611 102.029 PRESSAVG: 42522500 12.5786 34.6669 -19.3289 34.6669 23.1805 90.6909 -19.3289 90.6909 -3.24226 GPRESSAVG: 42522500 14.552 34.6954 -19.9406 33.8605 23.7558 92.0529 -20.2754 90.8683 -4.00771 TIMING: 42522500 CPU: 35563.1, 0.00925234/step Wall: 35563.1, 0.00925234/step, 19.2179 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42522500 1865.5491 10430.3678 6925.1368 82.1841 -81490.3609 598.3110 0.0000 0.0000 24428.0969 -37160.7153 310.4354 -61588.8121 -36980.2750 310.9635 52.9553 89.8156 348935.6712 10.8389 11.4334 LDB: ============= START OF LOAD BALANCING ============== 35565.6 LDB: ============== END OF LOAD BALANCING =============== 35565.6 LDB: =============== DONE WITH MIGRATION ================ 35565.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35566 LDB: Largest compute 3380 load 0.043200 is 13.1% of average load 0.330365 LDB: Average compute 0.011273 is 3.4% of average load 0.330365 LDB: TIME 35566 LOAD: AVG 0.330365 MAX 0.352372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35566 LOAD: AVG 0.330365 MAX 0.352372 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35566 LOAD: AVG 0.330365 MAX 0.348147 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35566 LDB: =============== DONE WITH MIGRATION ================ 35566 Info: useSync: 1 useProxySync: 0 PRESSURE: 42523000 -129.124 -203.741 -186.461 -203.741 -318.552 205.603 -186.461 205.603 270.822 GPRESSURE: 42523000 -347.507 -246.239 7.14729 -66.1541 -60.0351 119.695 -30.8354 234.993 324.103 PRESSAVG: 42523000 -84.715 -18.1592 -52.3539 -18.1592 16.3513 2.25414 -52.3539 2.25414 -4.87846 GPRESSAVG: 42523000 -83.8529 -16.5169 -51.6638 -17.2075 18.8728 0.609127 -52.8489 4.34693 -6.12392 TIMING: 42523000 CPU: 35567.8, 0.00931908/step Wall: 35567.8, 0.00931908/step, 19.3552 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42523000 1964.9972 10486.9695 6908.1621 99.7802 -81331.3378 331.7175 0.0000 0.0000 24372.8878 -37166.8236 309.7338 -61539.7113 -36984.0807 310.3604 -58.9513 -27.8130 348561.9236 -24.4141 -23.7013 PRESSURE: 42523500 -224.879 -392.239 -47.7305 -392.239 212.997 -347.328 -47.7305 -347.328 -220.102 GPRESSURE: 42523500 -214.475 -329.464 -126.032 -458.647 290.63 -280.227 -100.06 -454.51 -198.037 PRESSAVG: 42523500 -18.0478 -19.198 -40.7362 -19.198 40.6793 -25.2788 -40.7362 -25.2788 -26.3408 GPRESSAVG: 42523500 -14.9403 -17.6348 -39.1552 -17.8271 39.7944 -24.6083 -38.3196 -28.6344 -25.9595 TIMING: 42523500 CPU: 35572.5, 0.00940911/step Wall: 35572.5, 0.00940911/step, 19.5409 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42523500 1890.6975 10386.5281 6887.3757 94.1725 -81343.8639 497.9568 0.0000 0.0000 24502.2666 -37084.8666 311.3780 -61587.1332 -36901.5565 310.4180 -77.3283 -40.6276 349712.3661 -1.2364 -0.3685 PRESSURE: 42524000 90.5642 -38.3029 63.5459 -38.3029 34.3869 155.187 63.5459 155.187 440.065 GPRESSURE: 42524000 78.617 -75.2592 66.6002 -76.4805 99.6072 241.199 37.0982 111.847 465.34 PRESSAVG: 42524000 -47.832 27.1596 33.1286 27.1596 67.5881 65.8276 33.1286 65.8276 -0.0186672 GPRESSAVG: 42524000 -48.298 28.4242 32.7341 27.1625 68.3136 65.1552 34.3507 65.5841 1.24179 TIMING: 42524000 CPU: 35577.1, 0.00927927/step Wall: 35577.1, 0.00927927/step, 19.27 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42524000 1966.4420 10477.6818 6894.1374 103.7744 -81787.6464 732.9488 0.0000 0.0000 24367.9473 -37244.7147 309.6710 -61612.6620 -37055.8094 309.5399 188.3385 214.5212 349691.3345 6.5791 7.0858 LDB: ============= START OF LOAD BALANCING ============== 35580.5 LDB: ============== END OF LOAD BALANCING =============== 35580.5 LDB: =============== DONE WITH MIGRATION ================ 35580.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35580.9 LDB: Largest compute 1316 load 0.042379 is 12.9% of average load 0.329005 LDB: Average compute 0.011252 is 3.4% of average load 0.329005 LDB: TIME 35580.9 LOAD: AVG 0.329005 MAX 0.35158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35580.9 LOAD: AVG 0.329005 MAX 0.35158 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35580.9 LOAD: AVG 0.329005 MAX 0.346763 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35580.9 LDB: =============== DONE WITH MIGRATION ================ 35580.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42524500 314.354 239.281 -74.5624 239.281 212.864 -233.416 -74.5624 -233.416 -315.255 GPRESSURE: 42524500 280.199 151.3 -39.804 156.191 157.498 -239.533 -87.0311 -166.163 -204.607 PRESSAVG: 42524500 -50.8199 -6.70285 7.29165 -6.70285 40.9313 53.1719 7.29165 53.1719 -20.1343 GPRESSAVG: 42524500 -51.4703 -5.31366 6.20867 -7.36846 40.3439 53.3411 6.82592 53.1928 -21.2435 TIMING: 42524500 CPU: 35581.8, 0.00926344/step Wall: 35581.8, 0.00926344/step, 19.2358 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42524500 1923.7088 10498.1247 6866.7501 100.7002 -81577.0016 590.8797 0.0000 0.0000 24300.9629 -37295.8752 308.8198 -61596.8381 -37122.8033 308.8774 70.6546 77.6971 348757.9821 -10.0076 -10.7900 WRITING COORDINATES TO DCD FILE AT STEP 42525000 WRITING COORDINATES TO RESTART FILE AT STEP 42525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42525000 -103.393 -129.051 153.894 -129.051 30.9665 -91.579 153.894 -91.579 231.706 GPRESSURE: 42525000 87.8413 -202.622 234.933 159.743 5.249 22.7875 -1.70528 -97.6302 82.2588 PRESSAVG: 42525000 -58.1052 -6.9323 50.3661 -6.9323 68.8926 34.0997 50.3661 34.0997 -9.27402 GPRESSAVG: 42525000 -56.7527 -6.90726 49.4538 -7.37544 69.1947 35.3699 51.9678 35.7152 -9.24228 TIMING: 42525000 CPU: 35586.4, 0.00931452/step Wall: 35586.4, 0.00931452/step, 19.3406 hours remaining, 3901.394531 MB of memory 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 1924.1311 10405.2111 6953.2703 89.1034 -81522.3754 658.9879 0.0000 0.0000 24398.0305 -37093.6410 310.0533 -61491.6715 -36919.7809 310.1972 53.0929 58.4497 351164.6179 0.5044 1.0666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42525000 PRESSURE: 42525500 -87.6404 -61.7252 -1.41796 -61.7252 106.023 20.5402 -1.41796 20.5402 -37.8623 GPRESSURE: 42525500 -31.5999 -95.1655 25.0355 -141.144 319.311 13.258 98.0989 -168.682 -129.672 PRESSAVG: 42525500 -56.1183 -4.36153 6.97823 -4.36153 86.5339 -46.7313 6.97823 -46.7313 -9.87955 GPRESSAVG: 42525500 -55.4505 -2.12546 8.25076 -3.3586 84.9078 -46.5848 4.53399 -46.7024 -8.59145 TIMING: 42525500 CPU: 35591.1, 0.00926482/step Wall: 35591.1, 0.00926482/step, 19.2361 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42525500 1872.4369 10415.9094 6910.0422 79.6336 -81519.7046 680.4588 0.0000 0.0000 24129.7218 -37431.5018 306.6436 -61561.2236 -37255.3948 309.3024 -6.4932 52.6798 348490.3919 6.8454 6.9553 LDB: ============= START OF LOAD BALANCING ============== 35595.4 LDB: ============== END OF LOAD BALANCING =============== 35595.4 LDB: =============== DONE WITH MIGRATION ================ 35595.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35595.8 LDB: Largest compute 3083 load 0.043181 is 13.1% of average load 0.330270 LDB: Average compute 0.011264 is 3.4% of average load 0.330270 LDB: TIME 35595.8 LOAD: AVG 0.33027 MAX 0.355422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35595.8 LOAD: AVG 0.33027 MAX 0.355422 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35595.8 LOAD: AVG 0.33027 MAX 0.348196 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35595.8 LDB: =============== DONE WITH MIGRATION ================ 35595.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42526000 -309.402 -217.185 9.55218 -217.185 -483.002 28.4907 9.55218 28.4907 -469.671 GPRESSURE: 42526000 -230.246 -160.073 109.147 -272.525 -438.597 75.7486 43.9281 141.517 -550.256 PRESSAVG: 42526000 -34.469 29.4983 32.743 29.4983 -13.1731 -29.9248 32.743 -29.9248 -35.9359 GPRESSAVG: 42526000 -34.9495 29.47 33.2485 28.9268 -13.3999 -30.511 32.2676 -31.3665 -34.8483 TIMING: 42526000 CPU: 35595.7, 0.00934053/step Wall: 35595.7, 0.00934052/step, 19.392 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42526000 2000.9718 10359.6064 6915.3491 96.8733 -81776.2578 647.1106 0.0000 0.0000 24403.2296 -37353.1171 310.1194 -61756.3466 -37170.9736 309.2721 -420.6913 -406.3665 350576.3803 -27.8594 -27.7325 PRESSURE: 42526500 -252.385 256.507 60.0908 256.507 -306.674 161.71 60.0908 161.71 -47.6611 GPRESSURE: 42526500 -48.899 230.084 140.618 177.811 -406.632 -19.9719 67.3248 180.198 -67.4153 PRESSAVG: 42526500 -99.6662 11.2954 66.1773 11.2954 61.4032 -18.0677 66.1773 -18.0677 -17.6105 GPRESSAVG: 42526500 -98.7814 12.9909 65.6003 11.3987 63.3538 -16.831 66.0192 -15.3391 -18.6196 TIMING: 42526500 CPU: 35600.4, 0.00928112/step Wall: 35600.4, 0.00928112/step, 19.2674 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42526500 1910.4508 10459.0444 6878.2468 91.0145 -81603.8002 683.9802 0.0000 0.0000 24222.1393 -37358.9242 307.8181 -61581.0635 -37183.4869 308.5125 -202.2401 -174.3154 351121.4877 -18.6245 -18.0157 PRESSURE: 42527000 -157.937 25.8822 128.033 25.8822 19.5225 -251.086 128.033 -251.086 229.626 GPRESSURE: 42527000 -82.3561 79.4485 1.46194 58.2743 94.7882 -93.9772 134.209 -66.7466 111.509 PRESSAVG: 42527000 -53.5218 -30.6465 63.1346 -30.6465 19.6726 -51.5119 63.1346 -51.5119 5.50133 GPRESSAVG: 42527000 -53.4287 -29.5687 63.8957 -31.1672 19.0438 -49.3312 64.1204 -50.377 5.72511 TIMING: 42527000 CPU: 35605, 0.00927498/step Wall: 35605, 0.00927498/step, 19.2533 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42527000 1898.4234 10445.1956 6860.2107 85.6637 -81700.2016 739.9736 0.0000 0.0000 24283.2314 -37387.5032 308.5945 -61670.7346 -37204.3844 308.5530 30.4041 41.3139 351123.3686 -9.4493 -9.5533 LDB: ============= START OF LOAD BALANCING ============== 35610.2 LDB: ============== END OF LOAD BALANCING =============== 35610.2 LDB: =============== DONE WITH MIGRATION ================ 35610.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35610.6 LDB: Largest compute 1272 load 0.041434 is 12.6% of average load 0.328853 LDB: Average compute 0.011250 is 3.4% of average load 0.328853 LDB: TIME 35610.6 LOAD: AVG 0.328853 MAX 0.355123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35610.6 LOAD: AVG 0.328853 MAX 0.355123 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35610.6 LOAD: AVG 0.328853 MAX 0.346372 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35610.6 LDB: =============== DONE WITH MIGRATION ================ 35610.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42527500 312.336 30.1158 494.5 30.1158 -442.757 166.383 494.5 166.383 190.498 GPRESSURE: 42527500 366.459 -52.5095 448.862 37.1035 -427.915 98.2581 394.645 125.923 190.074 PRESSAVG: 42527500 -30.0532 49.4528 -15.1561 49.4528 26.9683 -47.6955 -15.1561 -47.6955 -15.5428 GPRESSAVG: 42527500 -31.3384 52.4244 -14.0168 48.8227 26.6422 -49.5975 -16.5952 -47.518 -14.5474 TIMING: 42527500 CPU: 35609.6, 0.00925493/step Wall: 35609.6, 0.00925493/step, 19.2104 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42527500 1945.5426 10540.5471 6881.1435 92.9474 -81258.8368 532.1787 0.0000 0.0000 24381.6019 -36884.8755 309.8446 -61266.4775 -36701.3816 309.8486 20.0256 42.8727 351773.2757 -6.2093 -6.4145 PRESSURE: 42528000 145.208 139.659 -32.9187 139.659 -117.657 48.4822 -32.9187 48.4822 58.7273 GPRESSURE: 42528000 161.736 97.3008 26.0569 -203.221 -52.8048 -0.171029 111.387 104.998 20.0475 PRESSAVG: 42528000 -51.1462 -6.85166 5.87502 -6.85166 88.8638 -60.4732 5.87502 -60.4732 -12.2312 GPRESSAVG: 42528000 -51.2897 -7.42777 4.58087 -6.98934 90.2061 -61.142 7.24735 -60.2796 -14.0486 TIMING: 42528000 CPU: 35614.3, 0.00930272/step Wall: 35614.3, 0.00930272/step, 19.3083 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42528000 1879.6387 10434.3008 6902.4436 97.4394 -81382.3320 512.6331 0.0000 0.0000 24702.9387 -36852.9376 313.9282 -61555.8763 -36661.8930 311.0615 28.7595 42.9927 349816.2604 8.4955 8.2893 PRESSURE: 42528500 79.5284 -184.962 -336.065 -184.962 541.38 123.035 -336.065 123.035 211.943 GPRESSURE: 42528500 115.054 -335.436 -358.069 -241.426 553.68 -74.7201 -248.435 123.908 300.881 PRESSAVG: 42528500 -52.9607 -33.0524 -54.227 -33.0524 29.4428 -37.8143 -54.227 -37.8143 -0.26246 GPRESSAVG: 42528500 -53.52 -32.3961 -54.4505 -33.3318 29.5387 -40.4913 -52.9311 -38.7565 0.545074 TIMING: 42528500 CPU: 35618.9, 0.00931173/step Wall: 35618.9, 0.00931173/step, 19.3257 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42528500 1906.4006 10448.4011 6893.3967 91.3547 -81321.9734 665.7142 0.0000 0.0000 24599.9525 -36716.7538 312.6194 -61316.7062 -36542.1522 311.0803 277.6171 323.2052 348745.0602 -7.9268 -7.8121 LDB: ============= START OF LOAD BALANCING ============== 35625.1 LDB: ============== END OF LOAD BALANCING =============== 35625.1 LDB: =============== DONE WITH MIGRATION ================ 35625.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35625.5 LDB: Largest compute 1272 load 0.042276 is 12.8% of average load 0.329023 LDB: Average compute 0.011246 is 3.4% of average load 0.329023 LDB: TIME 35625.5 LOAD: AVG 0.329023 MAX 0.351282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35625.5 LOAD: AVG 0.329023 MAX 0.351282 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35625.5 LOAD: AVG 0.329023 MAX 0.346822 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35625.5 LDB: =============== DONE WITH MIGRATION ================ 35625.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42529000 -7.81987 97.8547 -119.46 97.8547 -145.806 102.734 -119.46 102.734 243.522 GPRESSURE: 42529000 -63.802 27.5347 -110.549 39.3364 -42.6468 62.5788 -147.518 144.057 279.255 PRESSAVG: 42529000 9.66697 13.1193 -23.3886 13.1193 29.2855 -17.4816 -23.3886 -17.4816 -16.2221 GPRESSAVG: 42529000 8.56183 13.2344 -21.8397 14.2838 30.0768 -14.4664 -22.872 -17.8557 -16.5881 TIMING: 42529000 CPU: 35623.6, 0.0093248/step Wall: 35623.6, 0.0093248/step, 19.3516 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42529000 1890.8532 10391.4870 6879.4657 95.9749 -81388.8451 540.4689 0.0000 0.0000 24470.8081 -37119.7874 310.9782 -61590.5955 -36939.9451 310.6858 29.9654 57.6020 349860.4087 7.5768 7.3502 PRESSURE: 42529500 347.799 -250.895 -19.925 -250.895 351.772 -160.996 -19.925 -160.996 387.642 GPRESSURE: 42529500 433.92 -234.717 43.7961 -359.628 217.683 -225.103 -31.5909 -244.623 465.91 PRESSAVG: 42529500 -17.799 22.9796 -9.10571 22.9796 46.6594 -45.0582 -9.10571 -45.0582 -0.807028 GPRESSAVG: 42529500 -17.4583 20.9455 -10.333 24.0924 46.0411 -46.2566 -7.84378 -43.2805 0.227653 TIMING: 42529500 CPU: 35628.2, 0.00927996/step Wall: 35628.2, 0.00927996/step, 19.2572 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42529500 1870.9254 10422.3844 6871.0014 90.0785 -81930.4295 1007.6549 0.0000 0.0000 24315.6615 -37352.7234 309.0066 -61668.3850 -37166.5201 308.9399 362.4044 372.5041 349231.2006 9.3511 9.6035 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 345.463 133.518 246.412 133.518 -65.5757 -208.393 246.412 -208.393 -1001.97 GPRESSURE: 42530000 453.379 99.51 299.451 137.364 -82.3396 -367.204 182.676 -100.202 -1020.55 PRESSAVG: 42530000 37.3869 61.3919 -28.6468 61.3919 8.27351 41.5143 -28.6468 41.5143 -34.1836 GPRESSAVG: 42530000 38.5964 60.1493 -27.8512 61.8935 8.1873 41.2101 -27.4866 43.4385 -32.7173 TIMING: 42530000 CPU: 35633, 0.00945051/step Wall: 35633, 0.00945052/step, 19.6098 hours remaining, 3901.394531 MB of memory 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 1945.2633 10407.2955 6852.7521 91.0108 -81687.7880 747.8340 0.0000 0.0000 24433.6885 -37209.9438 310.5065 -61643.6323 -37022.9644 308.8361 -240.6955 -216.5040 349594.5098 3.8256 4.6888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42530000 PRESSURE: 42530500 -27.6601 -0.887709 -165.52 -0.887709 -319.618 132.063 -165.52 132.063 143.633 GPRESSURE: 42530500 -49.7501 -9.59066 -98.6168 10.3857 -183.895 131.988 -71.1238 9.61686 157.36 PRESSAVG: 42530500 14.6562 89.2939 -18.7572 89.2939 17.5447 -36.4649 -18.7572 -36.4649 -20.3744 GPRESSAVG: 42530500 14.8935 90.3216 -17.9501 89.9053 19.7014 -35.9057 -20.5628 -37.0503 -21.5421 TIMING: 42530500 CPU: 35637.7, 0.00938887/step Wall: 35637.7, 0.00938887/step, 19.4806 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42530500 1839.4870 10402.7389 6886.6125 102.9694 -81276.5047 465.9322 0.0000 0.0000 24338.1159 -37240.6488 309.2919 -61578.7647 -37058.3933 309.0676 -67.8819 -25.4286 350599.2265 3.9422 4.3509 LDB: ============= START OF LOAD BALANCING ============== 35640.1 LDB: ============== END OF LOAD BALANCING =============== 35640.1 LDB: =============== DONE WITH MIGRATION ================ 35640.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35640.5 LDB: Largest compute 3084 load 0.044748 is 13.6% of average load 0.329501 LDB: Average compute 0.011237 is 3.4% of average load 0.329501 LDB: TIME 35640.5 LOAD: AVG 0.329501 MAX 0.354236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35640.5 LOAD: AVG 0.329501 MAX 0.354236 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35640.5 LOAD: AVG 0.329501 MAX 0.347339 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35640.5 LDB: =============== DONE WITH MIGRATION ================ 35640.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42531000 856.117 207.929 -118.441 207.929 344.643 -136.059 -118.441 -136.059 361.021 GPRESSURE: 42531000 767.773 91.8234 -148.804 -25.7178 395.173 -228.736 159.573 -171.931 436.005 PRESSAVG: 42531000 -59.5621 21.4154 16.674 21.4154 8.49992 -24.792 16.674 -24.792 0.614477 GPRESSAVG: 42531000 -58.809 22.0653 16.5155 20.4655 8.52544 -25.0061 17.3628 -25.2234 1.26689 TIMING: 42531000 CPU: 35642.3, 0.0092755/step Wall: 35642.3, 0.0092755/step, 19.2441 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42531000 1870.9514 10314.3474 6914.8620 94.6009 -81419.9229 685.5575 0.0000 0.0000 24432.5042 -37107.0996 310.4914 -61539.6038 -36929.6749 309.3411 520.5936 532.9834 349728.8901 -16.8159 -16.3389 PRESSURE: 42531500 -441.36 -152.545 186.201 -152.545 -393.298 203.447 186.201 203.447 -261.099 GPRESSURE: 42531500 -362.054 -142.416 83.8318 -98.1575 -351.892 341.9 251.383 -8.80243 -318.321 PRESSAVG: 42531500 6.92028 -0.0216243 -38.3458 -0.0216243 -33.8781 -45.934 -38.3458 -45.934 4.03316 GPRESSAVG: 42531500 5.81617 -0.597603 -37.158 0.991726 -34.4853 -45.9274 -41.7211 -46.8088 4.97728 TIMING: 42531500 CPU: 35646.9, 0.00923973/step Wall: 35646.9, 0.00923973/step, 19.1686 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42531500 1895.1274 10446.0920 6881.3071 88.5453 -81292.3347 376.5414 0.0000 0.0000 24466.8780 -37137.8435 310.9283 -61604.7215 -36960.9325 309.6014 -365.2526 -344.0893 350611.0630 -7.6415 -7.8973 PRESSURE: 42532000 -253.122 -274.08 186.705 -274.08 82.5978 341.084 186.705 341.084 -171.49 GPRESSURE: 42532000 -306.173 -397.89 215.955 -475.675 54.9393 271.034 287.054 159.968 -33.7157 PRESSAVG: 42532000 -82.8713 -3.27859 -8.16822 -3.27859 21.1 -21.5476 -8.16822 -21.5476 -3.12611 GPRESSAVG: 42532000 -83.8147 -2.45454 -7.79763 -2.43942 21.6034 -20.6726 -5.0303 -21.4839 -3.76181 TIMING: 42532000 CPU: 35651.5, 0.009205/step Wall: 35651.5, 0.009205/step, 19.0953 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42532000 1928.3949 10517.0027 6910.2646 84.6729 -81223.5744 453.3430 0.0000 0.0000 24472.7543 -36857.1419 311.0029 -61329.8961 -36682.4859 309.9830 -114.0048 -94.9832 351040.4616 -21.6325 -21.9911 LDB: ============= START OF LOAD BALANCING ============== 35654.9 LDB: ============== END OF LOAD BALANCING =============== 35654.9 LDB: =============== DONE WITH MIGRATION ================ 35654.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35655.3 LDB: Largest compute 854 load 0.043337 is 13.2% of average load 0.328717 LDB: Average compute 0.011215 is 3.4% of average load 0.328717 LDB: TIME 35655.3 LOAD: AVG 0.328717 MAX 0.349912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35655.3 LOAD: AVG 0.328717 MAX 0.349912 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35655.3 LOAD: AVG 0.328717 MAX 0.345765 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35655.3 LDB: =============== DONE WITH MIGRATION ================ 35655.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42532500 542.999 -227.936 -235.436 -227.936 145.421 -115.483 -235.436 -115.483 -82.8504 GPRESSURE: 42532500 460.198 -248.305 -190.787 -264.027 104.57 -103.463 -135.839 -1.12936 88.1348 PRESSAVG: 42532500 -28.7137 -21.9645 5.91494 -21.9645 19.7391 -3.93066 5.91494 -3.93066 21.7968 GPRESSAVG: 42532500 -27.3529 -21.0339 8.37459 -23.1734 18.4307 -6.57339 5.92733 -0.971188 21.7167 TIMING: 42532500 CPU: 35656.1, 0.00924544/step Wall: 35656.1, 0.00924544/step, 19.1779 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42532500 1875.5966 10465.5906 6870.3709 78.3473 -81368.1371 670.4022 0.0000 0.0000 24477.6995 -36930.1300 311.0658 -61407.8295 -36749.0996 310.8298 201.8567 217.6344 350944.5100 4.2741 4.2648 PRESSURE: 42533000 -178.798 -50.3486 -148.582 -50.3486 -146.572 -42.4045 -148.582 -42.4045 356.161 GPRESSURE: 42533000 -172.551 -116.638 -194.737 -10.3478 -17.7042 -44.2014 -235.811 -185.945 278.067 PRESSAVG: 42533000 2.35567 -23.8976 78.1781 -23.8976 3.04857 -20.3726 78.1781 -20.3726 -6.03956 GPRESSAVG: 42533000 3.95108 -24.8676 78.8806 -25.0516 2.82083 -18.4239 77.5006 -21.4215 -5.87175 TIMING: 42533000 CPU: 35660.8, 0.00924192/step Wall: 35660.8, 0.00924192/step, 19.1693 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42533000 1933.9205 10429.7516 6859.4631 85.6099 -81660.6332 815.8881 0.0000 0.0000 24400.6801 -37135.3201 310.0870 -61536.0001 -36951.5258 310.8013 10.2636 29.2704 350724.7072 -0.2118 0.3001 PRESSURE: 42533500 -79.3518 61.3308 252.805 61.3308 546.178 -107.958 252.805 -107.958 224.21 GPRESSURE: 42533500 -155.94 -69.4082 160.401 63.1459 661.06 -64.0567 328.106 -268.705 249.613 PRESSAVG: 42533500 -57.6517 -12.8183 10.5191 -12.8183 60.7119 -14.7173 10.5191 -14.7173 8.6862 GPRESSAVG: 42533500 -58.7634 -14.587 9.78556 -10.9824 60.0126 -16.1433 10.1961 -16.0263 9.41075 TIMING: 42533500 CPU: 35665.4, 0.00929178/step Wall: 35665.4, 0.00929178/step, 19.2714 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42533500 1858.9174 10503.6420 6905.4833 99.1565 -81386.2332 630.6217 0.0000 0.0000 24569.0439 -36819.3684 312.2266 -61388.4122 -36628.3500 310.1039 230.3455 251.5775 350361.4428 3.9155 3.5533 LDB: ============= START OF LOAD BALANCING ============== 35669.7 LDB: ============== END OF LOAD BALANCING =============== 35669.7 LDB: =============== DONE WITH MIGRATION ================ 35669.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35670.1 LDB: Largest compute 3083 load 0.044588 is 13.6% of average load 0.328029 LDB: Average compute 0.011210 is 3.4% of average load 0.328029 LDB: TIME 35670.1 LOAD: AVG 0.328029 MAX 0.356045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35670.1 LOAD: AVG 0.328029 MAX 0.356045 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35670.1 LOAD: AVG 0.328029 MAX 0.345662 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35670.1 LDB: =============== DONE WITH MIGRATION ================ 35670.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42534000 347.736 -90.7612 263.11 -90.7612 233.642 -46.0925 263.11 -46.0925 -217.723 GPRESSURE: 42534000 285.703 -78.3404 -43.2482 -287.507 206.337 26.0403 181.155 -98.8336 -17.7579 PRESSAVG: 42534000 26.9931 4.95609 60.5553 4.95609 1.12368 34.1336 60.5553 34.1336 15.8424 GPRESSAVG: 42534000 26.5322 5.94058 60.0894 3.60244 -0.166424 34.5746 63.7037 34.6368 16.0895 TIMING: 42534000 CPU: 35670.1, 0.00928433/step Wall: 35670.1, 0.00928433/step, 19.2547 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42534000 1859.7415 10413.5616 6928.8544 88.2868 -81266.2134 624.6158 0.0000 0.0000 24408.2180 -36942.9353 310.1828 -61351.1533 -36761.2842 310.7949 121.2185 158.0941 351783.1406 14.6531 14.1517 PRESSURE: 42534500 153.779 31.7254 -2.14163 31.7254 -560.76 58.2793 -2.14163 58.2793 346.905 GPRESSURE: 42534500 148.034 26.1471 -180.816 266.313 -459.856 65.4385 19.0463 109.862 356.937 PRESSAVG: 42534500 -24.0505 -28.3902 84.1227 -28.3902 -19.6416 -17.2907 84.1227 -17.2907 3.03756 GPRESSAVG: 42534500 -23.6866 -27.4924 82.7902 -28.3162 -19.8959 -18.0805 84.2989 -17.6767 2.62811 TIMING: 42534500 CPU: 35674.7, 0.00921686/step Wall: 35674.7, 0.00921686/step, 19.1135 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42534500 1926.4466 10455.4496 6908.9378 94.6713 -81424.4767 584.9770 0.0000 0.0000 24431.9039 -37022.0905 310.4838 -61453.9944 -36847.6194 309.9175 -20.0254 15.0384 352028.5101 -13.5515 -13.6514 PRESSURE: 42535000 74.4047 -75.9678 -49.7909 -75.9678 404.288 9.76479 -49.7909 9.76479 147.742 GPRESSURE: 42535000 257.258 0.721718 -119.637 -47.7638 323.566 -16.5394 -72.758 130.912 101.765 PRESSAVG: 42535000 -51.9967 -23.6149 -13.8833 -23.6149 30.5265 -1.26855 -13.8833 -1.26855 -6.96977 GPRESSAVG: 42535000 -49.4947 -22.9125 -14.1257 -21.6482 30.355 -2.70246 -15.1461 -0.0494841 -7.55135 TIMING: 42535000 CPU: 35679.3, 0.00926872/step Wall: 35679.3, 0.00926872/step, 19.2197 hours remaining, 3901.394531 MB of memory 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 1953.8714 10478.5970 6914.9154 100.0369 -81419.7074 723.4270 0.0000 0.0000 24207.7840 -37041.0757 307.6357 -61248.8597 -36866.7387 309.7466 208.8114 227.5297 350886.3367 -9.4800 -8.8970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42535000 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 LDB: ============= START OF LOAD BALANCING ============== 35684.5 LDB: ============== END OF LOAD BALANCING =============== 35684.5 LDB: =============== DONE WITH MIGRATION ================ 35684.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35684.9 LDB: Largest compute 3320 load 0.042669 is 13.0% of average load 0.328913 LDB: Average compute 0.011238 is 3.4% of average load 0.328913 LDB: TIME 35684.9 LOAD: AVG 0.328913 MAX 0.350996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35684.9 LOAD: AVG 0.328913 MAX 0.350996 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35684.9 LOAD: AVG 0.328913 MAX 0.345622 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35684.9 LDB: =============== DONE WITH MIGRATION ================ 35684.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42535500 -262.448 -455.229 -360.407 -455.229 271.277 -57.8137 -360.407 -57.8137 -212.435 GPRESSURE: 42535500 -125.484 -367.893 -219.669 -666.732 198.271 135.308 -201.794 7.63019 -228.961 PRESSAVG: 42535500 10.2323 0.780173 -5.90273 0.780173 14.0113 -51.2276 -5.90273 -51.2276 6.15833 GPRESSAVG: 42535500 8.49756 1.69035 -5.76287 2.18482 14.2997 -49.9504 -4.39206 -49.6251 6.40313 TIMING: 42535500 CPU: 35683.9, 0.00927286/step Wall: 35683.9, 0.00927286/step, 19.227 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42535500 1900.9415 10342.1172 6885.8739 99.7052 -81521.6432 730.1109 0.0000 0.0000 24368.0300 -37194.8644 309.6721 -61562.8944 -37027.4805 310.4697 -67.8687 -52.0583 349743.9425 10.1340 9.7335 PRESSURE: 42536000 398.016 134.996 62.3458 134.996 454.084 -79.877 62.3458 -79.877 569.972 GPRESSURE: 42536000 428.49 149.533 93.7252 -138.663 306.47 9.23415 -116.61 -0.307839 695.316 PRESSAVG: 42536000 -40.0665 -35.7233 13.2418 -35.7233 11.0335 -63.5625 13.2418 -63.5625 -1.08422 GPRESSAVG: 42536000 -40.1217 -37.2165 12.9966 -35.351 10.7109 -63.229 12.1154 -64.4821 -0.788828 TIMING: 42536000 CPU: 35688.6, 0.00924435/step Wall: 35688.6, 0.00924435/step, 19.1666 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42536000 1908.8787 10353.2471 6948.5145 86.2042 -81501.4298 646.6501 0.0000 0.0000 24328.0357 -37229.8995 309.1638 -61557.9352 -37046.2946 309.4072 474.0243 476.7588 349045.1419 -10.0391 -10.0665 PRESSURE: 42536500 -3.69465 57.9949 -76.2896 57.9949 -91.631 14.4041 -76.2896 14.4041 -104.575 GPRESSURE: 42536500 73.9366 -17.1782 137.995 -66.3497 -78.7545 -50.8162 -94.9428 34.4512 -119.729 PRESSAVG: 42536500 38.8147 7.65609 -20.8956 7.65609 -3.17635 -9.21406 -20.8956 -9.21406 14.8547 GPRESSAVG: 42536500 37.7551 9.38846 -18.4266 8.44391 -4.0558 -8.79609 -21.6407 -9.99211 16.5813 TIMING: 42536500 CPU: 35693.2, 0.00923719/step Wall: 35693.2, 0.00923718/step, 19.1505 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42536500 1905.3303 10398.9112 6883.6076 85.4862 -81598.2657 699.3445 0.0000 0.0000 24277.5642 -37348.0218 308.5224 -61625.5860 -37166.9302 309.4104 -66.6335 -41.5155 350628.7970 16.8310 16.7602 LDB: ============= START OF LOAD BALANCING ============== 35699.3 LDB: ============== END OF LOAD BALANCING =============== 35699.3 LDB: =============== DONE WITH MIGRATION ================ 35699.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35699.7 LDB: Largest compute 3084 load 0.043624 is 13.2% of average load 0.329708 LDB: Average compute 0.011270 is 3.4% of average load 0.329708 LDB: TIME 35699.7 LOAD: AVG 0.329708 MAX 0.355725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35699.7 LOAD: AVG 0.329708 MAX 0.355725 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35699.7 LOAD: AVG 0.329708 MAX 0.34753 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35699.7 LDB: =============== DONE WITH MIGRATION ================ 35699.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42537000 231.995 5.79487 -212.158 5.79487 180.506 285.27 -212.158 285.27 100.647 GPRESSURE: 42537000 358.632 76.4396 -216.819 -218.148 190.399 303.877 1.45196 128.216 61.4607 PRESSAVG: 42537000 42.2479 -27.7441 -5.68828 -27.7441 -6.23862 -18.0249 -5.68828 -18.0249 -7.77693 GPRESSAVG: 42537000 42.3934 -28.8832 -4.4002 -27.6085 -3.58193 -17.6882 -4.71488 -18.1313 -9.34513 TIMING: 42537000 CPU: 35697.8, 0.00927746/step Wall: 35697.8, 0.00927746/step, 19.2327 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42537000 1917.3204 10578.7772 6892.8127 84.2092 -81772.2829 818.4364 0.0000 0.0000 24290.9341 -37189.7929 308.6924 -61480.7270 -37011.1014 309.8605 171.0494 203.4972 350634.4561 9.4108 9.8221 PRESSURE: 42537500 16.8366 76.6333 47.4678 76.6333 -43.8366 10.1657 47.4678 10.1657 94.6609 GPRESSURE: 42537500 -44.0785 208.793 58.1236 148.323 34.9555 50.3882 279.733 95.9912 171.864 PRESSAVG: 42537500 22.0833 -47.916 16.9811 -47.916 4.06954 -39.7633 16.9811 -39.7633 8.94306 GPRESSAVG: 42537500 21.1547 -46.9185 17.898 -47.927 4.80359 -40.3522 16.1125 -39.7423 8.52678 TIMING: 42537500 CPU: 35702.4, 0.00925441/step Wall: 35702.4, 0.00925441/step, 19.1836 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42537500 1958.2339 10385.1289 6916.2591 90.4381 -81614.1853 632.7224 0.0000 0.0000 24265.5047 -37365.8983 308.3692 -61631.4030 -37185.0117 309.0200 22.5536 54.2469 349880.7497 11.6986 11.4950 PRESSURE: 42538000 167.725 88.9329 -62.6965 88.9329 435.351 -283.027 -62.6965 -283.027 -20.9701 GPRESSURE: 42538000 127.598 24.7459 -218.522 87.3423 519.164 -376.031 -65.7151 -76.7652 -81.9995 PRESSAVG: 42538000 42.3504 55.6734 -8.64109 55.6734 -9.88795 0.226753 -8.64109 0.226753 -6.958 GPRESSAVG: 42538000 44.8751 56.2813 -10.1793 56.6835 -10.9358 0.388503 -7.34725 0.468715 -7.27558 TIMING: 42538000 CPU: 35707.1, 0.00926997/step Wall: 35707.1, 0.00926997/step, 19.2146 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42538000 1943.9874 10435.0925 6878.0097 102.6068 -81500.5141 513.3284 0.0000 0.0000 24391.3376 -37236.1517 309.9683 -61627.4893 -37059.2997 310.6384 194.0354 188.2543 348819.2958 8.5015 8.8879 PRESSURE: 42538500 21.7303 94.19 -199.67 94.19 -469.569 342.682 -199.67 342.682 62.3585 GPRESSURE: 42538500 54.6311 -87.7074 11.7996 90.6192 -411.44 310.106 -243.914 319.902 76.6239 PRESSAVG: 42538500 0.820834 92.6599 -13.3378 92.6599 23.2866 -36.1346 -13.3378 -36.1346 1.72154 GPRESSAVG: 42538500 0.397912 89.6932 -9.65942 92.0803 24.5741 -35.868 -14.2034 -38.6664 3.08331 TIMING: 42538500 CPU: 35711.7, 0.0092716/step Wall: 35711.7, 0.0092716/step, 19.2167 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42538500 1936.5708 10535.1185 6959.1315 85.2487 -81445.2851 534.5575 0.0000 0.0000 24350.7563 -37043.9019 309.4526 -61394.6583 -36873.8376 309.8748 -128.4934 -93.3949 350217.7041 8.6097 9.3518 LDB: ============= START OF LOAD BALANCING ============== 35714.2 LDB: ============== END OF LOAD BALANCING =============== 35714.2 LDB: =============== DONE WITH MIGRATION ================ 35714.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35714.5 LDB: Largest compute 3084 load 0.041610 is 12.6% of average load 0.331300 LDB: Average compute 0.011254 is 3.4% of average load 0.331300 LDB: TIME 35714.5 LOAD: AVG 0.3313 MAX 0.355171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35714.6 LOAD: AVG 0.3313 MAX 0.355171 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35714.6 LOAD: AVG 0.3313 MAX 0.349218 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35714.6 LDB: =============== DONE WITH MIGRATION ================ 35714.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42539000 61.8692 398.501 134.008 398.501 27.1356 -363.475 134.008 -363.475 -161.521 GPRESSURE: 42539000 181.808 204.561 72.0671 382.769 -180.024 -480.763 -4.84263 -332.955 -26.0706 PRESSAVG: 42539000 10.1188 25.6302 -34.8736 25.6302 21.3326 -32.3752 -34.8736 -32.3752 27.9057 GPRESSAVG: 42539000 10.8309 28.6963 -33.6372 25.61 19.5032 -33.4097 -33.7293 -30.2685 27.3906 TIMING: 42539000 CPU: 35716.3, 0.00928195/step Wall: 35716.3, 0.00928195/step, 19.2368 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42539000 1916.2340 10461.1675 6912.2168 89.8192 -81707.0942 766.2233 0.0000 0.0000 24360.4913 -37200.9421 309.5763 -61561.4334 -37028.2882 309.5743 -24.1720 -8.0954 350124.3898 19.7857 19.2416 PRESSURE: 42539500 75.208 335.077 -361.861 335.077 321.671 -48.4048 -361.861 -48.4048 -275.728 GPRESSURE: 42539500 65.4293 252.53 -302.691 259.271 281.127 -200.476 -219.892 105.476 -177.279 PRESSAVG: 42539500 43.113 32.3034 -8.37631 32.3034 32.1836 0.360786 -8.37631 0.360786 3.71991 GPRESSAVG: 42539500 41.1613 30.7104 -9.36938 33.6771 31.566 0.599195 -8.30362 0.709613 3.34992 TIMING: 42539500 CPU: 35721, 0.00923312/step Wall: 35721, 0.00923312/step, 19.1344 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42539500 1899.9916 10534.5349 6934.2037 92.9480 -82084.8317 928.5779 0.0000 0.0000 24232.6527 -37461.9230 307.9517 -61694.5757 -37284.1229 310.0068 40.3836 56.4259 349028.1913 26.3388 25.3591 PRESSURE: 42540000 39.4427 12.1351 -32.5664 12.1351 -91.1684 385.152 -32.5664 385.152 -66.9288 GPRESSURE: 42540000 37.2181 -41.6296 -1.09593 -13.5204 -84.7651 488.763 -43.0776 226.736 -7.49841 PRESSAVG: 42540000 -13.6663 17.2038 -22.2224 17.2038 8.89703 2.56447 -22.2224 2.56447 -3.01245 GPRESSAVG: 42540000 -12.1158 17.2929 -22.8738 19.7006 7.95053 3.05517 -20.8174 2.18955 -4.73891 TIMING: 42540000 CPU: 35725.6, 0.00925845/step Wall: 35725.6, 0.00925845/step, 19.1856 hours remaining, 3901.394531 MB of memory 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 1921.7316 10358.2926 6925.3382 87.7157 -81633.2641 594.7800 0.0000 0.0000 24145.2989 -37600.1072 306.8416 -61745.4061 -37417.0779 308.2502 -39.5515 -18.3485 350098.4792 -2.5939 -2.9681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42540000 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 LDB: ============= START OF LOAD BALANCING ============== 35729 LDB: ============== END OF LOAD BALANCING =============== 35729 LDB: =============== DONE WITH MIGRATION ================ 35729 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35729.4 LDB: Largest compute 798 load 0.042107 is 12.8% of average load 0.330247 LDB: Average compute 0.011263 is 3.4% of average load 0.330247 LDB: TIME 35729.4 LOAD: AVG 0.330247 MAX 0.354496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35729.4 LOAD: AVG 0.330247 MAX 0.354496 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35729.4 LOAD: AVG 0.330247 MAX 0.348133 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35729.4 LDB: =============== DONE WITH MIGRATION ================ 35729.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42540500 -154.795 -283.374 -575.797 -283.374 296.76 -263.464 -575.797 -263.464 -200.686 GPRESSURE: 42540500 -90.8377 -298.313 -381.264 -156.066 261.84 -178.284 -460.644 48.9966 -199.172 PRESSAVG: 42540500 -12.4319 5.08283 -6.867 5.08283 20.6638 17.7607 -6.867 17.7607 -10.064 GPRESSAVG: 42540500 -12.9941 7.63773 -6.95479 3.05389 22.8364 18.8216 -6.78258 16.8758 -11.0483 TIMING: 42540500 CPU: 35730.2, 0.00930811/step Wall: 35730.2, 0.00930811/step, 19.2872 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42540500 1903.8061 10398.6830 6884.9940 80.0982 -81241.3032 570.6396 0.0000 0.0000 24277.0033 -37126.0790 308.5153 -61403.0823 -36957.9868 308.5956 -19.5736 -9.3897 350643.2760 -0.6107 -0.4020 PRESSURE: 42541000 285.53 -113.914 231.079 -113.914 273.166 131.49 231.079 131.49 -119.097 GPRESSURE: 42541000 446.17 -164.852 366.684 -136.471 110.418 154.19 31.4902 193.009 -51.9342 PRESSAVG: 42541000 64.9577 -12.1016 32.5255 -12.1016 -32.5273 17.2995 32.5255 17.2995 -0.697112 GPRESSAVG: 42541000 64.6776 -14.6213 34.241 -12.018 -32.4312 17.2133 32.5633 17.0295 0.0232239 TIMING: 42541000 CPU: 35734.9, 0.00922483/step Wall: 35734.9, 0.00922483/step, 19.1133 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42541000 1901.9181 10378.7586 6870.1616 82.4978 -81494.8000 675.1324 0.0000 0.0000 24491.4339 -37094.8977 311.2403 -61586.3316 -36916.2824 310.5053 146.5333 168.2183 349334.4989 10.5778 10.7566 PRESSURE: 42541500 11.3871 251.954 324.105 251.954 -255.119 -191.822 324.105 -191.822 -6.22155 GPRESSURE: 42541500 42.1181 331.839 236.184 430.201 -84.2934 -90.6124 103.315 -145.124 -107.261 PRESSAVG: 42541500 44.271 14.1709 4.856 14.1709 -61.8405 44.7497 4.856 44.7497 -24.8602 GPRESSAVG: 42541500 43.6617 16.286 5.06984 14.3416 -60.9683 46.062 6.18186 46.2662 -26.3175 TIMING: 42541500 CPU: 35739.5, 0.00932543/step Wall: 35739.5, 0.00932543/step, 19.3205 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42541500 1918.0785 10405.2175 6867.0557 87.9165 -81301.4042 592.2459 0.0000 0.0000 24706.5007 -36724.3895 313.9734 -61430.8901 -36546.5880 311.6009 -83.3180 -49.8122 350644.3568 -14.1432 -14.5414 LDB: ============= START OF LOAD BALANCING ============== 35743.9 LDB: ============== END OF LOAD BALANCING =============== 35743.9 LDB: =============== DONE WITH MIGRATION ================ 35743.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35744.2 LDB: Largest compute 3083 load 0.041659 is 12.7% of average load 0.329221 LDB: Average compute 0.011231 is 3.4% of average load 0.329221 LDB: TIME 35744.2 LOAD: AVG 0.329221 MAX 0.359677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35744.2 LOAD: AVG 0.329221 MAX 0.359677 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35744.2 LOAD: AVG 0.329221 MAX 0.346992 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35744.2 LDB: =============== DONE WITH MIGRATION ================ 35744.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42542000 -252.14 125.124 -208.689 125.124 -178.227 272.348 -208.689 272.348 521.44 GPRESSURE: 42542000 -257.674 104.84 21.5011 223.638 -59.5235 292.654 -331.111 50.6504 484.78 PRESSAVG: 42542000 -28.5542 -37.2654 4.97171 -37.2654 21.3644 -0.439258 4.97171 -0.439258 -9.21389 GPRESSAVG: 42542000 -29.1186 -36.6824 4.98084 -38.9951 21.0603 -1.0277 3.98648 -1.04092 -7.857 TIMING: 42542000 CPU: 35744.2, 0.0093265/step Wall: 35744.2, 0.0093265/step, 19.3214 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42542000 1894.6464 10541.3656 6877.0197 91.3035 -81620.2587 666.5783 0.0000 0.0000 24488.0029 -37061.3422 311.1967 -61549.3451 -36888.2780 311.0815 30.3573 55.8609 348631.7363 -5.4679 -5.3051 PRESSURE: 42542500 -32.5794 -206.457 306.628 -206.457 -175.347 66.9628 306.628 66.9628 -114.369 GPRESSURE: 42542500 -73.8146 -207.511 191.088 -80.582 -145.326 -141.81 304.149 17.7964 -91.9008 PRESSAVG: 42542500 -0.0678129 -30.8535 60.4783 -30.8535 49.531 4.77693 60.4783 4.77693 4.6791 GPRESSAVG: 42542500 -0.653518 -30.7753 58.7388 -29.9164 49.0219 4.55403 59.7064 6.85133 3.30552 TIMING: 42542500 CPU: 35748.8, 0.00925022/step Wall: 35748.8, 0.00925022/step, 19.1621 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42542500 1915.7494 10479.0496 6865.0824 89.7508 -81580.7840 669.6947 0.0000 0.0000 24357.3933 -37204.0638 309.5369 -61561.4571 -37024.8231 310.1098 -107.4319 -103.6805 349914.4572 18.0474 17.2246 PRESSURE: 42543000 -37.4057 83.7893 383.165 83.7893 187.231 -290.267 383.165 -290.267 384.983 GPRESSURE: 42543000 36.0964 -5.38948 372.785 -144.989 178.057 -403.897 293.909 -177.257 316.353 PRESSAVG: 42543000 -59.6478 30.9519 28.9216 30.9519 11.0223 -18.4926 28.9216 -18.4926 12.6397 GPRESSAVG: 42543000 -57.9286 29.1174 29.7825 32.74 9.69475 -16.9306 31.2499 -19.8302 14.7705 TIMING: 42543000 CPU: 35753.4, 0.00924168/step Wall: 35753.4, 0.00924168/step, 19.1431 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42543000 1881.5980 10619.9479 6921.7481 99.8027 -81812.0460 753.1575 0.0000 0.0000 24635.7055 -36900.0863 313.0738 -61535.7918 -36713.7809 310.1959 178.2693 176.8355 350121.5741 -11.9953 -11.1545 LDB: ============= START OF LOAD BALANCING ============== 35758.7 LDB: ============== END OF LOAD BALANCING =============== 35758.7 LDB: =============== DONE WITH MIGRATION ================ 35758.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35759 LDB: Largest compute 454 load 0.043896 is 13.3% of average load 0.329220 LDB: Average compute 0.011221 is 3.4% of average load 0.329220 LDB: TIME 35759 LOAD: AVG 0.32922 MAX 0.350198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35759 LOAD: AVG 0.32922 MAX 0.350198 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35759 LOAD: AVG 0.32922 MAX 0.347076 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35759.1 LDB: =============== DONE WITH MIGRATION ================ 35759.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42543500 -407.803 -50.781 -27.3447 -50.781 294.783 303.482 -27.3447 303.482 -712.067 GPRESSURE: 42543500 -502.168 -17.6862 -195.723 3.30447 284.763 311.293 56.2722 205.791 -550.813 PRESSAVG: 42543500 -64.4694 -15.4212 57.4235 -15.4212 85.1282 -2.79603 57.4235 -2.79603 12.0847 GPRESSAVG: 42543500 -65.5898 -15.4665 56.7997 -16.4376 86.8014 -2.81543 56.0568 -3.53371 13.7591 TIMING: 42543500 CPU: 35758.1, 0.00926008/step Wall: 35758.1, 0.00926008/step, 19.1799 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42543500 1917.0283 10447.2619 6896.3514 83.7797 -81014.9495 516.8215 0.0000 0.0000 24480.2399 -36673.4668 311.0981 -61153.7067 -36491.8632 311.7117 -275.0291 -256.0723 350837.0193 10.9145 11.6569 PRESSURE: 42544000 -54.7978 -28.9565 -54.2741 -28.9565 304.132 -310.814 -54.2741 -310.814 226.504 GPRESSURE: 42544000 -129.022 25.0186 -115.687 -17.2102 248.745 -351.117 -153.291 -227.631 389.148 PRESSAVG: 42544000 -10.6287 -31.3745 42.8674 -31.3745 -14.4155 4.66507 42.8674 4.66507 -8.45561 GPRESSAVG: 42544000 -8.30121 -32.7369 44.4777 -32.0304 -13.463 5.59688 40.9649 5.49846 -8.26281 TIMING: 42544000 CPU: 35762.7, 0.00925729/step Wall: 35762.7, 0.00925729/step, 19.1729 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42544000 1901.3606 10493.3192 6874.1615 93.7828 -81805.8163 799.6311 0.0000 0.0000 24383.3433 -37260.2178 309.8667 -61643.5611 -37074.0739 310.7339 158.6127 169.6236 348850.8259 -11.1666 -10.0090 PRESSURE: 42544500 207.324 -124.922 102.265 -124.922 128.357 2.10295 102.265 2.10295 390.299 GPRESSURE: 42544500 209.98 -88.6058 6.11853 -120.293 243.338 -28.0667 61.3955 113.782 378.493 PRESSAVG: 42544500 -21.5901 -35.9823 -0.501297 -35.9823 -43.684 -11.5052 -0.501297 -11.5052 32.8871 GPRESSAVG: 42544500 -24.0189 -35.9577 1.35817 -35.1813 -43.8217 -11.8692 0.162087 -11.3064 33.2506 TIMING: 42544500 CPU: 35767.3, 0.00925456/step Wall: 35767.3, 0.00925457/step, 19.1659 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42544500 1957.5280 10506.4449 6919.9515 88.8782 -81511.9533 769.9910 0.0000 0.0000 24248.2929 -37020.8667 308.1505 -61269.1596 -36848.9728 309.6779 241.9934 277.2704 349369.0698 -10.7957 -11.5300 LDB: ============= START OF LOAD BALANCING ============== 35773.5 LDB: ============== END OF LOAD BALANCING =============== 35773.5 LDB: =============== DONE WITH MIGRATION ================ 35773.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35773.9 LDB: Largest compute 3083 load 0.042029 is 12.7% of average load 0.330653 LDB: Average compute 0.011282 is 3.4% of average load 0.330653 LDB: TIME 35773.9 LOAD: AVG 0.330653 MAX 0.359105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35773.9 LOAD: AVG 0.330653 MAX 0.359105 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35773.9 LOAD: AVG 0.330653 MAX 0.3483 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35773.9 LDB: =============== DONE WITH MIGRATION ================ 35773.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42545000 WRITING COORDINATES TO RESTART FILE AT STEP 42545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42545000 -62.3117 -180.541 -224.857 -180.541 -205.131 -82.5442 -224.857 -82.5442 -246.856 GPRESSURE: 42545000 23.8644 -141.685 -189.906 -316.864 -141.59 -68.3227 -234.112 -101.456 -417.941 PRESSAVG: 42545000 12.6359 21.2524 -0.0694729 21.2524 -34.3758 -1.17196 -0.0694728 -1.17196 19.8404 GPRESSAVG: 42545000 13.844 20.0029 -0.351124 21.935 -34.269 -2.91211 0.0754001 -1.65394 18.4517 TIMING: 42545000 CPU: 35772, 0.00931434/step Wall: 35772, 0.00931434/step, 19.2884 hours remaining, 3901.394531 MB of memory 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 1878.0326 10339.2804 6908.2207 95.4167 -81418.6532 648.0276 0.0000 0.0000 24378.5826 -37171.0926 309.8062 -61549.6752 -36991.0700 310.5621 -171.4328 -178.5553 348667.5847 -0.6332 -0.6578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42545000 PRESSURE: 42545500 135.534 -6.28376 162.06 -6.28376 282.319 -85.2736 162.06 -85.2736 557.44 GPRESSURE: 42545500 201.64 67.0656 63.2395 -103.148 261.375 -72.3192 -37.7828 -69.3297 559.926 PRESSAVG: 42545500 1.45667 -57.1246 -41.2441 -57.1246 31.8097 36.8064 -41.2441 36.8064 -5.33377 GPRESSAVG: 42545500 0.834125 -56.9099 -40.4168 -56.0829 32.0945 38.7959 -41.9599 36.8718 -5.50086 TIMING: 42545500 CPU: 35776.6, 0.00928805/step Wall: 35776.6, 0.00928806/step, 19.2327 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42545500 1952.0007 10407.9924 6877.7923 100.4515 -81586.9834 631.1491 0.0000 0.0000 24297.2815 -37320.3158 308.7730 -61617.5973 -37151.2143 309.5299 325.0976 340.9806 348594.2858 9.3109 9.1426 PRESSURE: 42546000 -555.364 -146.915 138.948 -146.915 85.5299 -342.411 138.948 -342.411 -509.307 GPRESSURE: 42546000 -435.108 3.75322 50.7062 -1.73399 38.5903 -188.27 -122.546 -285.173 -483.528 PRESSAVG: 42546000 -18.5632 4.09382 -66.615 4.09382 64.0269 62.2554 -66.615 62.2554 13.1778 GPRESSAVG: 42546000 -19.4875 3.6026 -68.1809 3.35684 64.1978 61.3569 -66.9689 60.1464 13.7035 TIMING: 42546000 CPU: 35781.3, 0.00927555/step Wall: 35781.3, 0.00927555/step, 19.2055 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42546000 1938.7748 10445.3277 6918.5551 94.5153 -81496.8239 492.7958 0.0000 0.0000 24139.8049 -37467.0504 306.7718 -61606.8552 -37304.7143 308.5890 -326.3805 -293.3485 349350.4746 19.5472 19.4713 PRESSURE: 42546500 -85.459 110.574 13.2683 110.574 25.162 426.855 13.2683 426.855 -248.724 GPRESSURE: 42546500 -164.949 -2.0968 69.9197 58.3843 33.8189 260.391 -29.9544 282.733 -168.819 PRESSAVG: 42546500 -35.8702 39.0765 -7.2372 39.0765 35.7748 -3.61337 -7.2372 -3.61337 17.5448 GPRESSAVG: 42546500 -36.2437 39.387 -5.27512 38.3269 34.0598 -2.53744 -6.75499 -3.044 16.4892 TIMING: 42546500 CPU: 35785.9, 0.00925227/step Wall: 35785.9, 0.00925227/step, 19.1561 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42546500 1877.2238 10421.6517 6949.6387 94.2944 -81421.2846 642.6424 0.0000 0.0000 24318.8200 -37117.0136 309.0467 -61435.8336 -36934.6167 309.3116 -103.0070 -99.9828 350715.2978 5.8165 4.7684 LDB: ============= START OF LOAD BALANCING ============== 35788.3 LDB: ============== END OF LOAD BALANCING =============== 35788.3 LDB: =============== DONE WITH MIGRATION ================ 35788.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35788.7 LDB: Largest compute 3083 load 0.044873 is 13.6% of average load 0.329591 LDB: Average compute 0.011249 is 3.4% of average load 0.329591 LDB: TIME 35788.7 LOAD: AVG 0.329591 MAX 0.354729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35788.7 LOAD: AVG 0.329591 MAX 0.354729 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35788.7 LOAD: AVG 0.329591 MAX 0.346942 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35788.7 LDB: =============== DONE WITH MIGRATION ================ 35788.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42547000 -297.537 195.012 -209.196 195.012 -299.826 -82.0114 -209.196 -82.0114 400.532 GPRESSURE: 42547000 -338.678 130.651 -356.135 238.28 -284.319 -254.766 -256.824 -158.043 502.872 PRESSAVG: 42547000 4.79101 3.01614 41.0582 3.01614 -27.3248 6.98338 41.0582 6.98338 -13.9298 GPRESSAVG: 42547000 4.3853 1.10857 39.4689 3.0756 -26.7008 6.66962 40.3839 5.60052 -13.3115 TIMING: 42547000 CPU: 35790.5, 0.00927005/step Wall: 35790.5, 0.00927005/step, 19.1916 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42547000 1884.0490 10500.4375 6969.8385 94.3149 -81438.1668 581.4217 0.0000 0.0000 24471.7538 -36936.3514 310.9902 -61408.1051 -36751.1814 310.0349 -65.6103 -40.0418 348526.8287 -12.1545 -11.8757 PRESSURE: 42547500 -83.4779 104.223 -394.692 104.223 -152.591 120.993 -394.692 120.993 5.06828 GPRESSURE: 42547500 -54.121 134.894 -482.59 196.044 -164.732 220.17 -242.346 19.9377 45.6966 PRESSAVG: 42547500 18.2051 -20.2674 -47.106 -20.2674 12.8653 42.7097 -47.106 42.7097 -21.4351 GPRESSAVG: 42547500 17.4251 -20.1896 -47.1203 -21.7915 12.4816 43.4818 -46.5803 43.139 -21.3721 TIMING: 42547500 CPU: 35795.2, 0.00929095/step Wall: 35795.2, 0.00929094/step, 19.2335 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42547500 1901.3774 10361.8203 6923.0582 75.3976 -81557.3152 580.0028 0.0000 0.0000 24553.9526 -37161.7063 312.0348 -61715.6590 -36979.0718 309.9866 -77.0001 -57.7188 349396.8599 3.2118 2.8448 PRESSURE: 42548000 309.2 212.533 35.7152 212.533 -107.356 -198.758 35.7152 -198.758 -163.01 GPRESSURE: 42548000 263.953 195.844 -68.646 314.449 -66.2595 -227.9 130.583 -292.812 -118.285 PRESSAVG: 42548000 36.53 28.883 -37.6872 28.883 -47.1168 -38.0771 -37.6872 -38.0771 14.325 GPRESSAVG: 42548000 36.958 26.1445 -36.8808 29.7362 -49.0338 -37.4027 -37.6368 -39.1201 15.3848 TIMING: 42548000 CPU: 35799.8, 0.00925071/step Wall: 35799.8, 0.00925071/step, 19.149 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42548000 1886.1288 10473.2031 6901.7497 99.8127 -81608.9999 535.8996 0.0000 0.0000 24483.1256 -37229.0803 311.1347 -61712.2059 -37048.3743 310.1281 12.9447 26.4698 349060.6822 1.2461 1.1030 LDB: ============= START OF LOAD BALANCING ============== 35803.2 LDB: ============== END OF LOAD BALANCING =============== 35803.2 LDB: =============== DONE WITH MIGRATION ================ 35803.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35803.6 LDB: Largest compute 3084 load 0.044550 is 13.5% of average load 0.330687 LDB: Average compute 0.011260 is 3.4% of average load 0.330687 LDB: TIME 35803.6 LOAD: AVG 0.330687 MAX 0.358093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35803.6 LOAD: AVG 0.330687 MAX 0.358093 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35803.6 LOAD: AVG 0.330687 MAX 0.348425 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35803.6 LDB: =============== DONE WITH MIGRATION ================ 35803.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42548500 -897.826 -19.1688 89.49 -19.1688 -487.4 189.89 89.49 189.89 -336.933 GPRESSURE: 42548500 -772.129 -112.683 161.105 -24.7781 -437.22 331.107 -69.8075 175.025 -401.396 PRESSAVG: 42548500 -59.4801 21.5044 -5.17554 21.5044 12.1056 -3.44683 -5.17554 -3.44683 12.2516 GPRESSAVG: 42548500 -60.06 20.9484 -6.82159 21.6842 10.9039 -4.53373 -6.12785 -1.88058 13.386 TIMING: 42548500 CPU: 35804.5, 0.00933042/step Wall: 35804.5, 0.00933042/step, 19.3127 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42548500 1855.7331 10442.1651 6926.4409 89.3359 -81448.6217 306.8886 0.0000 0.0000 24232.7220 -37595.3361 307.9526 -61828.0581 -37423.1896 309.0158 -574.0529 -536.9153 349505.2053 -11.7076 -11.9234 PRESSURE: 42549000 38.8619 -20.8119 164.618 -20.8119 269.091 -307.096 164.618 -307.096 -84.3165 GPRESSURE: 42549000 -231.261 12.7699 134.763 76.0182 375.896 -321.652 95.6743 -297.528 115.841 PRESSAVG: 42549000 -14.1968 7.82376 16.6589 7.82376 -20.4491 18.0091 16.6589 18.0091 1.78153 GPRESSAVG: 42549000 -14.5909 7.28036 18.3538 9.83924 -20.9939 18.1089 16.2168 16.9093 0.782843 TIMING: 42549000 CPU: 35809.1, 0.00929907/step Wall: 35809.1, 0.00929907/step, 19.2465 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42549000 1883.2159 10404.2123 6943.7127 92.9211 -81460.8855 607.9459 0.0000 0.0000 24315.4362 -37213.4414 309.0037 -61528.8776 -37038.6811 308.4150 74.5455 86.8253 350226.9586 -10.9548 -11.6006 PRESSURE: 42549500 228.691 20.4257 -50.2984 20.4257 -291.026 154.355 -50.2984 154.355 -197.95 GPRESSURE: 42549500 186.765 -24.0813 -142.738 10.7093 -225.048 196.433 -185.468 162.145 -121.005 PRESSAVG: 42549500 46.3162 54.3628 -7.7949 54.3628 -38.2666 -4.39449 -7.7949 -4.39449 8.68192 GPRESSAVG: 42549500 46.654 54.6905 -8.0609 51.423 -39.187 -2.68767 -8.32305 -2.31672 8.4945 TIMING: 42549500 CPU: 35813.8, 0.00928883/step Wall: 35813.8, 0.00928884/step, 19.224 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42549500 1874.6882 10470.1165 6923.5381 101.5559 -81142.1155 416.2371 0.0000 0.0000 24536.8926 -36819.0871 311.8180 -61355.9797 -36642.7002 310.1426 -86.7616 -53.0957 349948.1115 5.5772 5.3205 LDB: ============= START OF LOAD BALANCING ============== 35818.1 LDB: ============== END OF LOAD BALANCING =============== 35818.1 LDB: =============== DONE WITH MIGRATION ================ 35818.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35818.4 LDB: Largest compute 3084 load 0.042561 is 12.9% of average load 0.330141 LDB: Average compute 0.011249 is 3.4% of average load 0.330141 LDB: TIME 35818.4 LOAD: AVG 0.330141 MAX 0.355446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35818.5 LOAD: AVG 0.330141 MAX 0.355446 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35818.5 LOAD: AVG 0.330141 MAX 0.34717 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35818.5 LDB: =============== DONE WITH MIGRATION ================ 35818.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42550000 -303.918 285.206 194.991 285.206 477.986 232.003 194.991 232.003 398.225 GPRESSURE: 42550000 -190.337 -1.19316 200.565 214.615 408.517 147.7 -3.47443 229.916 380.793 PRESSAVG: 42550000 26.2936 50.7193 -21.349 50.7193 -0.720751 20.6524 -21.349 20.6524 -25.5418 GPRESSAVG: 42550000 26.5991 52.4558 -19.6219 52.357 -1.5499 19.6205 -20.3019 21.6939 -27.331 TIMING: 42550000 CPU: 35818.4, 0.00932748/step Wall: 35818.4, 0.00932748/step, 19.3027 hours remaining, 3901.394531 MB of memory 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 1866.0921 10461.1206 6886.0408 84.2403 -81172.3065 591.1411 0.0000 0.0000 24500.3151 -36783.3564 311.3532 -61283.6715 -36602.4812 311.7549 190.7644 199.6576 351181.9707 0.0103 -0.7606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42550000 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: 42550500 -91.3589 -31.0718 290.691 -31.0718 4.78407 -366.633 290.691 -366.633 -396.765 GPRESSURE: 42550500 4.59282 121.435 322.543 154.621 93.9508 -332.118 325.277 -458.969 -449.098 PRESSAVG: 42550500 -19.0985 -15.4753 -33.761 -15.4753 3.02247 22.1671 -33.761 22.1671 -13.4941 GPRESSAVG: 42550500 -20.8316 -15.4636 -32.8262 -14.9229 4.14445 22.6403 -32.8751 19.7761 -13.2886 TIMING: 42550500 CPU: 35823.1, 0.00931767/step Wall: 35823.1, 0.00931767/step, 19.2811 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42550500 1876.9214 10267.9802 6900.8986 92.3498 -80986.0906 376.3765 0.0000 0.0000 24424.4032 -37047.1609 310.3885 -61471.5641 -36870.7297 310.2702 -161.1132 -116.8513 350451.4160 -9.8567 -9.9919 PRESSURE: 42551000 -81.2848 269.857 287.318 269.857 -432.431 -203.806 287.318 -203.806 -227.494 GPRESSURE: 42551000 -173.907 84.0918 146.797 277.833 -379.338 -243.576 189.122 -213.619 -146.925 PRESSAVG: 42551000 -35.5417 -2.64432 -23.4921 -2.64432 -12.3546 15.4025 -23.4921 15.4025 -34.9181 GPRESSAVG: 42551000 -32.8427 -3.43555 -25.7426 -1.73365 -13.2086 14.2849 -21.5624 16.3848 -33.7513 TIMING: 42551000 CPU: 35827.7, 0.00929197/step Wall: 35827.7, 0.00929197/step, 19.2266 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42551000 1929.9509 10469.6630 6889.2470 90.4669 -81059.5310 312.7476 0.0000 0.0000 24596.1006 -36771.3550 312.5704 -61367.4556 -36592.4577 310.3783 -247.0699 -233.3900 350654.1484 -27.6048 -26.6009 LDB: ============= START OF LOAD BALANCING ============== 35833 LDB: ============== END OF LOAD BALANCING =============== 35833 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35833 LDB: ============= START OF LOAD BALANCING ============== 35833.3 LDB: Largest compute 1184 load 0.041401 is 12.6% of average load 0.329503 LDB: Average compute 0.011254 is 3.4% of average load 0.329503 LDB: TIME 35833.3 LOAD: AVG 0.329503 MAX 0.35341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35833.3 LOAD: AVG 0.329503 MAX 0.35341 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35833.3 LOAD: AVG 0.329503 MAX 0.347288 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35833.3 LDB: =============== DONE WITH MIGRATION ================ 35833.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42551500 -325.289 10.5652 263.22 10.5652 -610.813 -158.909 263.22 -158.909 -234.3 GPRESSURE: 42551500 -312.054 201.23 318.385 -75.2424 -621.693 -141.321 211.506 -115.987 -240.056 PRESSAVG: 42551500 9.69427 55.617 51.5008 55.617 -47.0903 -33.6059 51.5008 -33.6059 6.79285 GPRESSAVG: 42551500 10.8293 56.2199 49.9186 56.5021 -47.3313 -32.7302 52.5031 -33.9091 7.40795 TIMING: 42551500 CPU: 35832.4, 0.00929629/step Wall: 35832.4, 0.00929629/step, 19.2343 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42551500 1905.8094 10524.1091 6896.5537 90.1813 -81540.5888 708.0925 0.0000 0.0000 24441.9341 -36973.9087 310.6113 -61415.8428 -36797.2613 311.2321 -390.1338 -391.2678 349547.3921 -10.2011 -9.6980 PRESSURE: 42552000 -307.587 -109.384 -602.789 -109.384 220.033 150.809 -602.789 150.809 364.631 GPRESSURE: 42552000 -300.221 -104.642 -590.763 -251.602 317.264 89.286 -467.203 -27.12 285.05 PRESSAVG: 42552000 -14.3274 4.8268 18.8646 4.8268 -14.822 6.80834 18.8646 6.80834 14.5991 GPRESSAVG: 42552000 -14.6472 4.76565 19.5321 4.03475 -14.3457 5.63366 20.2091 6.92945 13.9547 TIMING: 42552000 CPU: 35837, 0.00925592/step Wall: 35837, 0.00925592/step, 19.1495 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42552000 1881.1096 10510.3048 6980.7991 87.9898 -81561.4544 790.2433 0.0000 0.0000 24304.9350 -37006.0727 308.8703 -61311.0077 -36839.7218 310.3247 92.3589 100.6975 350659.9788 -4.8501 -5.0127 PRESSURE: 42552500 -279.891 -617.42 -37.908 -617.42 -434.128 72.1194 -37.908 72.1194 -167.728 GPRESSURE: 42552500 -283.163 -690.404 25.4126 -605.911 -268.314 165.432 -271.548 214.478 -224.723 PRESSAVG: 42552500 -42.7799 57.2033 -15.5568 57.2033 74.3563 3.65554 -15.5568 3.65554 -9.80217 GPRESSAVG: 42552500 -41.1646 56.3688 -14.068 55.9548 73.8353 5.12549 -17.0511 2.34465 -9.79645 TIMING: 42552500 CPU: 35841.6, 0.00925555/step Wall: 35841.6, 0.00925556/step, 19.1474 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42552500 1894.9745 10386.5079 6927.8763 85.0356 -81137.1201 447.6481 0.0000 0.0000 24543.5012 -36851.5764 311.9020 -61395.0776 -36666.1834 311.2928 -293.9156 -258.7333 350976.0637 7.2581 7.6247 LDB: ============= START OF LOAD BALANCING ============== 35847.8 LDB: ============== END OF LOAD BALANCING =============== 35847.8 LDB: =============== DONE WITH MIGRATION ================ 35847.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35848.2 LDB: Largest compute 454 load 0.040309 is 12.2% of average load 0.329799 LDB: Average compute 0.011233 is 3.4% of average load 0.329799 LDB: TIME 35848.2 LOAD: AVG 0.329799 MAX 0.353502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35848.2 LOAD: AVG 0.329799 MAX 0.353502 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35848.2 LOAD: AVG 0.329799 MAX 0.347549 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35848.2 LDB: =============== DONE WITH MIGRATION ================ 35848.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42553000 467.982 -411.171 -421.399 -411.171 -255.155 200.619 -421.399 200.619 -376.079 GPRESSURE: 42553000 450.58 -282.281 -454.462 -507.529 -75.4527 198.252 -600.675 105.925 -369.184 PRESSAVG: 42553000 -72.1108 -20.9049 -54.88 -20.9049 36.0556 62.8374 -54.88 62.8374 24.1501 GPRESSAVG: 42553000 -70.9214 -18.2964 -58.9113 -21.1632 36.6036 62.2826 -54.2361 62.4648 23.9602 TIMING: 42553000 CPU: 35846.3, 0.00930985/step Wall: 35846.3, 0.00930985/step, 19.2585 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42553000 1880.3964 10537.8898 6908.3824 100.2129 -81450.3799 663.0215 0.0000 0.0000 24439.7854 -36920.6916 310.5840 -61360.4770 -36735.9035 311.0669 -54.4174 1.9811 350028.0739 -3.9684 -3.4525 PRESSURE: 42553500 16.9444 -63.4247 127.154 -63.4247 -464.455 -64.3689 127.154 -64.3689 505.734 GPRESSURE: 42553500 -51.0581 11.8939 47.1847 -60.4851 -423.528 -118.09 -5.91289 10.2028 515.186 PRESSAVG: 42553500 -10.3477 34.5416 -23.6765 34.5416 -16.8068 57.1907 -23.6765 57.1907 -24.632 GPRESSAVG: 42553500 -10.257 31.0751 -21.3157 34.4438 -15.7026 57.6546 -26.3678 53.9838 -23.3981 TIMING: 42553500 CPU: 35850.9, 0.00926105/step Wall: 35850.9, 0.00926105/step, 19.1562 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42553500 1869.0403 10388.8326 6912.1101 72.0723 -81391.4878 790.9698 0.0000 0.0000 24219.9232 -37138.5394 307.7899 -61358.4626 -36961.5785 310.3228 19.4080 13.5333 350404.8126 -17.2622 -16.4526 PRESSURE: 42554000 -372.982 103.324 251.667 103.324 14.3746 -24.8582 251.667 -24.8582 258.266 GPRESSURE: 42554000 -387.545 120.019 219.159 159.839 -8.09561 -49.9156 170.933 -76.9232 345.114 PRESSAVG: 42554000 -101.639 -12.3324 69.374 -12.3324 91.0957 29.1864 69.374 29.1864 30.3513 GPRESSAVG: 42554000 -100.795 -13.9924 68.56 -13.1149 91.0217 29.2734 69.3648 31.1363 30.8242 TIMING: 42554000 CPU: 35855.5, 0.00924265/step Wall: 35855.5, 0.00924265/step, 19.1169 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42554000 1876.2182 10464.5766 6911.7396 100.2125 -81312.1716 562.5067 0.0000 0.0000 24384.6150 -37012.3032 309.8829 -61396.9181 -36839.7318 310.2889 -33.4472 -16.8421 351971.9461 6.6027 7.0170 PRESSURE: 42554500 -580.469 39.2128 -253.572 39.2128 -789.426 -35.4605 -253.572 -35.4605 -210.563 GPRESSURE: 42554500 -517.225 104.76 -237.357 102.358 -889.574 36.5483 -92.6503 139.49 -44.119 PRESSAVG: 42554500 -76.2582 2.97173 -20.5997 2.97173 52.0414 41.5507 -20.5997 41.5507 -3.55083 GPRESSAVG: 42554500 -75.6186 2.11995 -20.3221 5.80177 50.1885 43.4633 -21.9193 41.1439 -4.87125 TIMING: 42554500 CPU: 35860.2, 0.00926893/step Wall: 35860.2, 0.00926893/step, 19.1699 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42554500 1951.7091 10446.9775 6943.5443 79.4033 -81407.4575 601.2741 0.0000 0.0000 24385.4434 -36999.1057 309.8934 -61384.5491 -36821.8131 310.2072 -526.8192 -483.6394 350481.7332 -9.2559 -10.1005 LDB: ============= START OF LOAD BALANCING ============== 35862.6 LDB: ============== END OF LOAD BALANCING =============== 35862.6 LDB: =============== DONE WITH MIGRATION ================ 35862.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35863 LDB: Largest compute 454 load 0.040098 is 12.2% of average load 0.329226 LDB: Average compute 0.011257 is 3.4% of average load 0.329226 LDB: TIME 35863 LOAD: AVG 0.329226 MAX 0.348619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35863 LOAD: AVG 0.329226 MAX 0.348619 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35863 LOAD: AVG 0.329226 MAX 0.346442 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35863 LDB: =============== DONE WITH MIGRATION ================ 35863 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42555000 WRITING COORDINATES TO RESTART FILE AT STEP 42555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42555000 495.5 145.048 -220.516 145.048 5.36343 125.964 -220.516 125.964 -86.7662 GPRESSURE: 42555000 353.836 191.471 -154.881 84.8143 247.141 132.659 -190.524 -61.9266 -88.0954 PRESSAVG: 42555000 -20.9215 10.1982 -21.1923 10.1982 54.8229 38.3918 -21.1923 38.3918 -4.16051 GPRESSAVG: 42555000 -21.6627 10.4357 -22.3927 8.57572 56.4015 38.5055 -20.9269 39.1079 -6.0351 TIMING: 42555000 CPU: 35864.8, 0.00927201/step Wall: 35864.8, 0.00927201/step, 19.175 hours remaining, 3901.394531 MB of memory 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 1938.6753 10410.6775 6882.5346 96.9376 -81597.5326 594.5721 0.0000 0.0000 24314.9053 -37359.2302 308.9970 -61674.1355 -37180.2672 309.4939 138.0325 170.9604 349666.7617 9.9136 9.5679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42555000 WRITING VELOCITIES TO RESTART FILE AT STEP 42555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42555500 -505.543 -41.2625 -85.5086 -41.2625 35.7893 -345.981 -85.5086 -345.981 40.1577 GPRESSURE: 42555500 -463.146 -19.5621 -31.0576 -91.9209 212.139 -270.164 -15.4252 -279.546 -74.6475 PRESSAVG: 42555500 -10.8254 -32.4201 -51.7713 -32.4201 1.59627 -22.5586 -51.7713 -22.5586 -18.7904 GPRESSAVG: 42555500 -10.0775 -32.6303 -50.1507 -32.0057 3.05613 -23.4714 -52.6732 -21.3507 -18.7106 TIMING: 42555500 CPU: 35869.4, 0.0092689/step Wall: 35869.4, 0.0092689/step, 19.1673 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42555500 1937.4563 10456.9985 6906.1155 91.0934 -81414.4534 492.5178 0.0000 0.0000 24374.5222 -37155.7497 309.7546 -61530.2719 -36981.7386 309.6830 -143.1988 -108.5518 349982.1415 -9.3398 -8.5773 PRESSURE: 42556000 -581.356 215.559 255.713 215.559 -419.861 77.175 255.713 77.175 220.139 GPRESSURE: 42556000 -511.147 94.06 216.339 42.9901 -455.92 78.4966 364.921 222.171 271.415 PRESSAVG: 42556000 -23.9915 -28.1299 -19.2684 -28.1299 -4.64154 -66.4155 -19.2684 -66.4155 11.1189 GPRESSAVG: 42556000 -23.5017 -28.117 -19.3532 -25.5199 -5.25276 -67.2851 -18.3706 -65.8334 11.9842 TIMING: 42556000 CPU: 35874, 0.0092306/step Wall: 35874, 0.0092306/step, 19.0868 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42556000 1910.5738 10548.9960 6916.6491 90.8117 -81404.9188 448.8812 0.0000 0.0000 24436.1316 -37052.8754 310.5375 -61489.0071 -36871.7592 310.3494 -260.3593 -231.8837 350455.7385 -5.8381 -5.5901 LDB: ============= START OF LOAD BALANCING ============== 35877.4 LDB: ============== END OF LOAD BALANCING =============== 35877.4 LDB: =============== DONE WITH MIGRATION ================ 35877.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35877.8 LDB: Largest compute 1642 load 0.040697 is 12.3% of average load 0.330059 LDB: Average compute 0.011275 is 3.4% of average load 0.330059 LDB: TIME 35877.8 LOAD: AVG 0.330059 MAX 0.353907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35877.8 LOAD: AVG 0.330059 MAX 0.353907 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35877.8 LOAD: AVG 0.330059 MAX 0.347935 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35877.8 LDB: =============== DONE WITH MIGRATION ================ 35877.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42556500 93.1541 -17.1742 188.797 -17.1742 -508.357 67.92 188.797 67.92 193.647 GPRESSURE: 42556500 129.875 108.984 215.278 -29.0633 -466.771 86.1139 182.194 30.1624 211.338 PRESSAVG: 42556500 4.703 -16.6245 -14.3383 -16.6245 23.8473 42.3485 -14.3383 42.3485 6.42963 GPRESSAVG: 42556500 4.06555 -16.2719 -15.585 -16.5958 23.0822 41.9259 -12.6288 40.7099 7.29316 TIMING: 42556500 CPU: 35878.7, 0.00924956/step Wall: 35878.7, 0.00924956/step, 19.1248 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42556500 1933.5759 10344.7885 6920.6279 94.2998 -81533.0741 666.4542 0.0000 0.0000 24636.9501 -36936.3779 313.0896 -61573.3280 -36748.5273 310.8767 -73.8520 -41.8529 349829.2479 11.6600 11.4803 PRESSURE: 42557000 236.031 202.299 449.368 202.299 -2.49396 -207.504 449.368 -207.504 597.681 GPRESSURE: 42557000 265.515 9.34092 466.467 51.0769 5.08907 -186.767 433.43 -232.12 611.623 PRESSAVG: 42557000 -5.71196 59.8659 16.7791 59.8659 36.9542 -21.6593 16.7791 -21.6593 19.8224 GPRESSAVG: 42557000 -7.01421 58.3275 16.7223 60.7756 38.8185 -22.3727 16.8379 -20.7807 18.8214 TIMING: 42557000 CPU: 35883.3, 0.00928135/step Wall: 35883.3, 0.00928135/step, 19.1892 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42557000 1913.7578 10413.6151 6851.9265 104.6997 -81275.3402 643.9179 0.0000 0.0000 24527.6338 -36819.7895 311.7004 -61347.4233 -36637.4804 311.1477 277.0728 294.0755 350405.7432 17.0216 16.8753 PRESSURE: 42557500 403.853 -321.121 146.64 -321.121 406.756 -51.6623 146.64 -51.6623 800.938 GPRESSURE: 42557500 543.561 -239.692 251.817 -201.809 472.38 -108.968 55.1995 -55.4822 675.517 PRESSAVG: 42557500 -38.7826 37.7218 55.0377 37.7218 18.1836 13.7819 55.0377 13.7819 -34.9514 GPRESSAVG: 42557500 -38.5258 37.3655 54.4618 38.6872 15.9011 14.8228 53.1748 14.6839 -34.8452 TIMING: 42557500 CPU: 35887.9, 0.00918959/step Wall: 35887.9, 0.00918959/step, 18.9982 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42557500 1911.1301 10498.8361 6965.0756 85.8455 -81495.7182 742.8102 0.0000 0.0000 24299.4325 -36992.5882 308.8004 -61292.0207 -36815.0561 311.5772 537.1822 563.8193 350207.1783 -18.5168 -19.1566 LDB: ============= START OF LOAD BALANCING ============== 35892.2 LDB: ============== END OF LOAD BALANCING =============== 35892.2 LDB: =============== DONE WITH MIGRATION ================ 35892.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35892.6 LDB: Largest compute 3083 load 0.044931 is 13.6% of average load 0.329718 LDB: Average compute 0.011263 is 3.4% of average load 0.329718 LDB: TIME 35892.6 LOAD: AVG 0.329718 MAX 0.351306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35892.6 LOAD: AVG 0.329718 MAX 0.351306 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35892.6 LOAD: AVG 0.329718 MAX 0.34751 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35892.6 LDB: =============== DONE WITH MIGRATION ================ 35892.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42558000 136.426 -169.896 -285.113 -169.896 660.725 371.22 -285.113 371.22 495.323 GPRESSURE: 42558000 142.38 -193.138 -327.562 -190.061 822.865 378.903 -218.475 334.834 443.945 PRESSAVG: 42558000 9.52447 24.1217 31.7091 24.1217 20.0755 12.1488 31.7091 12.1488 12.4481 GPRESSAVG: 42558000 9.015 24.674 32.1658 24.5132 21.6708 13.761 33.1207 12.2212 13.16 TIMING: 42558000 CPU: 35892.5, 0.00922395/step Wall: 35892.5, 0.00922395/step, 19.068 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42558000 1883.5300 10418.3210 6903.1919 90.6275 -81743.5836 760.9010 0.0000 0.0000 24486.8425 -37200.1698 311.1820 -61687.0123 -37007.4585 310.3388 430.8247 469.7301 350186.6534 14.0160 14.6153 PRESSURE: 42558500 -746.876 85.9622 -218.304 85.9622 -316.996 -56.3024 -218.304 -56.3024 -292.017 GPRESSURE: 42558500 -859.717 -5.96554 3.72035 -0.542508 -173.442 -82.8638 -149.265 -85.4024 -310.295 PRESSAVG: 42558500 -89.2583 -35.8105 4.56563 -35.8105 49.605 -0.700731 4.56563 -0.700731 19.7347 GPRESSAVG: 42558500 -89.2542 -35.9684 3.63017 -35.7814 48.6139 -2.19413 5.36178 0.343208 19.5145 TIMING: 42558500 CPU: 35897.2, 0.009292/step Wall: 35897.2, 0.00929199/step, 19.2073 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42558500 1939.7892 10306.5301 6956.2987 85.2674 -81410.4001 592.4291 0.0000 0.0000 24455.9409 -37074.1449 310.7893 -61530.0857 -36889.5881 310.5299 -451.9630 -447.8179 352356.7440 -6.6395 -7.0419 PRESSURE: 42559000 -309.802 -330.926 67.4869 -330.926 606.71 -213.939 67.4869 -213.939 757.455 GPRESSURE: 42559000 -181.765 -263.579 202.636 -367.399 594.131 -69.8308 121.877 -382.235 677.874 PRESSAVG: 42559000 -28.825 -8.97661 35.8348 -8.97661 -25.4133 -12.4956 35.8348 -12.4956 6.13655 GPRESSAVG: 42559000 -27.7897 -8.24577 34.8162 -10.0682 -25.3509 -11.1173 34.9848 -11.0932 3.51294 TIMING: 42559000 CPU: 35901.8, 0.00927421/step Wall: 35901.8, 0.00927422/step, 19.1693 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42559000 1947.4930 10502.8535 6921.7385 84.3581 -81750.4563 810.5786 0.0000 0.0000 24396.5808 -37086.8537 310.0349 -61483.4345 -36906.4965 310.3708 351.4545 363.4137 350238.2947 -16.0339 -16.5426 LDB: ============= START OF LOAD BALANCING ============== 35907 LDB: ============== END OF LOAD BALANCING =============== 35907 LDB: =============== DONE WITH MIGRATION ================ 35907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35907.4 LDB: Largest compute 3083 load 0.044204 is 13.4% of average load 0.329323 LDB: Average compute 0.011240 is 3.4% of average load 0.329323 LDB: TIME 35907.4 LOAD: AVG 0.329323 MAX 0.353793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35907.4 LOAD: AVG 0.329323 MAX 0.353793 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35907.4 LOAD: AVG 0.329323 MAX 0.34719 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35907.4 LDB: =============== DONE WITH MIGRATION ================ 35907.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42559500 520.479 134.253 -32.9214 134.253 1110.13 -191.938 -32.9214 -191.938 613.421 GPRESSURE: 42559500 512.248 -37.5053 -81.5414 130.077 1130.91 -172.691 98.067 -105.433 603.857 PRESSAVG: 42559500 -7.62953 26.2035 31.9902 26.2035 16.754 -18.065 31.9902 -18.065 9.45177 GPRESSAVG: 42559500 -6.78678 25.9263 30.9922 25.119 18.2427 -18.6221 32.829 -20.0162 8.72104 TIMING: 42559500 CPU: 35906.4, 0.0092339/step Wall: 35906.4, 0.0092339/step, 19.0847 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42559500 1927.0499 10558.6525 6923.0220 83.5639 -81653.0802 833.9833 0.0000 0.0000 24343.8768 -36982.9318 309.3652 -61326.8086 -36813.9361 310.3818 748.0114 749.0067 350027.2945 6.1921 6.7256 PRESSURE: 42560000 224.099 -185.107 -32.5787 -185.107 434.378 245.382 -32.5787 245.382 -320.291 GPRESSURE: 42560000 304.265 -147.329 169.289 -45.5816 327.768 102.389 -127.509 182.722 -241.621 PRESSAVG: 42560000 78.9827 -25.0505 38.6267 -25.0505 -59.5757 17.2105 38.6267 17.2105 36.0547 GPRESSAVG: 42560000 82.1584 -24.9934 38.13 -25.665 -60.3914 17.0365 39.7684 15.7787 33.8631 TIMING: 42560000 CPU: 35911, 0.00924929/step Wall: 35911, 0.00924929/step, 19.1152 hours remaining, 3901.394531 MB of memory 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 1939.3869 10462.5855 6969.0968 100.4032 -81442.3675 618.0232 0.0000 0.0000 24224.8764 -37127.9956 307.8529 -61352.8720 -36965.3166 310.2251 112.7285 130.1373 350226.6343 18.4872 18.5434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42560000 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: 42560500 -63.177 -290.196 486.249 -290.196 -289.477 -19.4317 486.249 -19.4317 245.931 GPRESSURE: 42560500 -53.9202 -166.181 319.624 -394.969 -352.509 64.7663 458.635 105.405 355.286 PRESSAVG: 42560500 68.4077 -7.50377 -40.0594 -7.50377 -24.4256 18.2179 -40.0594 18.2179 -20.5669 GPRESSAVG: 42560500 67.5063 -9.11968 -39.0912 -7.44863 -26.9042 18.9648 -39.2694 20.4229 -18.8025 TIMING: 42560500 CPU: 35915.7, 0.00923392/step Wall: 35915.7, 0.00923392/step, 19.0822 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42560500 1925.6209 10395.5626 6881.5773 86.0418 -81251.5378 511.3257 0.0000 0.0000 24299.7928 -37151.6167 308.8049 -61451.4096 -36976.8168 309.7558 -35.5742 -17.0477 351647.5737 7.8051 7.2665 LDB: ============= START OF LOAD BALANCING ============== 35921.8 LDB: ============== END OF LOAD BALANCING =============== 35921.8 LDB: =============== DONE WITH MIGRATION ================ 35921.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35922.2 LDB: Largest compute 3084 load 0.041373 is 12.6% of average load 0.329335 LDB: Average compute 0.011186 is 3.4% of average load 0.329335 LDB: TIME 35922.2 LOAD: AVG 0.329335 MAX 0.354487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35922.2 LOAD: AVG 0.329335 MAX 0.354487 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35922.2 LOAD: AVG 0.329335 MAX 0.346293 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35922.2 LDB: =============== DONE WITH MIGRATION ================ 35922.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42561000 237.451 212.676 320.277 212.676 210.322 41.5938 320.277 41.5938 36.7552 GPRESSURE: 42561000 306.877 25.9244 222.074 2.82711 150.128 186.189 124.977 -183.225 83.3715 PRESSAVG: 42561000 45.6043 -66.5058 14.1554 -66.5058 -65.5594 13.9659 14.1554 13.9659 -8.33107 GPRESSAVG: 42561000 44.1899 -65.6109 14.2877 -67.2059 -64.8514 13.4988 13.5256 11.3065 -7.70291 TIMING: 42561000 CPU: 35920.3, 0.0092867/step Wall: 35920.3, 0.0092867/step, 19.1899 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42561000 1964.4703 10479.5166 6864.2004 87.7215 -81343.3646 725.2259 0.0000 0.0000 24372.7125 -36849.5174 309.7316 -61222.2299 -36668.8154 310.2432 161.5093 180.1255 352482.1057 -9.4287 -9.4548 PRESSURE: 42561500 -121.072 144.073 85.937 144.073 128.016 -255.385 85.937 -255.385 15.2411 GPRESSURE: 42561500 10.706 180.166 110.36 -78.6546 92.4435 -93.1694 -41.5944 -178.687 27.1609 PRESSAVG: 42561500 52.1436 24.6437 102.273 24.6437 -35.8762 -8.42195 102.273 -8.42195 12.5107 GPRESSAVG: 42561500 53.5717 25.9749 104.203 23.7777 -35.0542 -8.84971 101.875 -7.88745 12.5241 TIMING: 42561500 CPU: 35924.9, 0.00925415/step Wall: 35924.9, 0.00925415/step, 19.1214 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42561500 1898.6028 10448.1538 6871.0085 90.6901 -81752.5137 706.0488 0.0000 0.0000 24340.7380 -37397.2716 309.3253 -61738.0096 -37220.8630 310.3311 7.3950 43.4368 350540.1466 9.5927 10.3472 PRESSURE: 42562000 -59.2146 167.653 -246.469 167.653 49.7071 133.058 -246.469 133.058 -218.371 GPRESSURE: 42562000 40.5935 -18.7717 -145.403 150.294 102.731 -2.37951 -52.1058 134.643 -254.611 PRESSAVG: 42562000 35.5504 89.7401 35.9384 89.7401 -29.1779 14.6571 35.9384 14.6571 13.3463 GPRESSAVG: 42562000 37.0453 88.2702 37.2422 89.3708 -28.6184 15.1652 35.5263 13.8612 13.6303 TIMING: 42562000 CPU: 35929.6, 0.00930711/step Wall: 35929.6, 0.00930711/step, 19.2295 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42562000 1951.1271 10534.8909 6948.2216 86.5013 -81632.8465 668.9180 0.0000 0.0000 24319.7282 -37123.4595 309.0583 -61443.1878 -36947.6615 309.8987 -75.9596 -37.0956 350267.3328 6.5729 7.3524 PRESSURE: 42562500 361.712 -138.875 79.5116 -138.875 287.897 162.336 79.5116 162.336 -143.873 GPRESSURE: 42562500 433.004 -102.547 -16.0977 -110.736 263.598 301.281 153.52 135.319 -128.046 PRESSAVG: 42562500 24.7679 30.4082 13.7514 30.4082 7.7754 63.7809 13.7514 63.7809 10.431 GPRESSAVG: 42562500 23.172 30.2782 12.118 32.2333 5.998 65.3422 14.0763 61.3937 12.3967 TIMING: 42562500 CPU: 35934.2, 0.00926326/step Wall: 35934.2, 0.00926326/step, 19.1376 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42562500 1848.5829 10457.4831 6916.0201 76.8652 -81949.9981 796.9504 0.0000 0.0000 24505.5801 -37348.5162 311.4201 -61854.0963 -37171.9428 309.3958 168.5791 189.5184 350081.6972 14.3248 13.8556 LDB: ============= START OF LOAD BALANCING ============== 35936.7 LDB: ============== END OF LOAD BALANCING =============== 35936.7 LDB: =============== DONE WITH MIGRATION ================ 35936.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35937 LDB: Largest compute 3084 load 0.044643 is 13.5% of average load 0.330182 LDB: Average compute 0.011273 is 3.4% of average load 0.330182 LDB: TIME 35937.1 LOAD: AVG 0.330182 MAX 0.359613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35937.1 LOAD: AVG 0.330182 MAX 0.359613 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35937.1 LOAD: AVG 0.330182 MAX 0.348027 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35937.1 LDB: =============== DONE WITH MIGRATION ================ 35937.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42563000 -708.095 96.687 206.386 96.687 -167.875 -83.7513 206.386 -83.7513 185.068 GPRESSURE: 42563000 -576.17 118.111 218.417 11.2374 -301.964 -179.117 199.359 -6.28493 166.797 PRESSAVG: 42563000 -23.2874 10.9973 -20.1433 10.9973 72.0689 49.8594 -20.1433 49.8594 11.274 GPRESSAVG: 42563000 -22.1049 11.4993 -17.5748 11.166 72.421 51.084 -19.8487 50.5721 11.8035 TIMING: 42563000 CPU: 35938.9, 0.00929916/step Wall: 35938.9, 0.00929916/step, 19.2105 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42563000 1922.7683 10322.7534 6940.7844 103.5169 -81851.9945 794.3689 0.0000 0.0000 24321.9681 -37445.8344 309.0867 -61767.8026 -37273.2320 310.1708 -230.3005 -237.1124 350415.6414 20.0185 20.7066 PRESSURE: 42563500 -138.555 239.973 328.349 239.973 -322.571 440.584 328.349 440.584 318.773 GPRESSURE: 42563500 -147.471 149.9 351.809 227.505 -166.793 258.848 231.252 472.424 194.283 PRESSAVG: 42563500 36.5865 6.90487 -54.3252 6.90487 -56.1214 44.1588 -54.3252 44.1588 3.80028 GPRESSAVG: 42563500 35.8441 7.34443 -53.6645 5.35638 -53.3797 44.4239 -55.5168 43.4741 1.53952 TIMING: 42563500 CPU: 35943.5, 0.00921518/step Wall: 35943.5, 0.00921518/step, 19.0357 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42563500 1915.9401 10513.5707 6943.3876 72.4987 -81722.3046 770.8825 0.0000 0.0000 24357.1114 -37148.9137 309.5333 -61506.0251 -36967.7316 309.5554 -47.4511 -39.9935 349572.1190 -5.2449 -5.3320 PRESSURE: 42564000 -450.957 416.508 397.94 416.508 -666.644 -73.0391 397.94 -73.0391 -566.201 GPRESSURE: 42564000 -606.256 435.121 431.494 340.241 -440.267 -196.708 283.377 43.1511 -568.431 PRESSAVG: 42564000 21.7524 46.6703 12.0604 46.6703 -40.9501 39.2032 12.0604 39.2032 15.0772 GPRESSAVG: 42564000 21.89 46.539 11.811 47.0754 -41.7028 41.1188 12.6537 37.3103 15.2714 TIMING: 42564000 CPU: 35948.1, 0.00925049/step Wall: 35948.1, 0.00925049/step, 19.1074 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42564000 1920.1518 10382.0202 6893.8543 83.5870 -81364.1536 468.3365 0.0000 0.0000 24499.7638 -37116.4401 311.3462 -61616.2039 -36941.5089 309.9663 -561.2675 -538.3179 350229.2662 -1.3735 -1.5138 LDB: ============= START OF LOAD BALANCING ============== 35951.5 LDB: ============== END OF LOAD BALANCING =============== 35951.5 LDB: =============== DONE WITH MIGRATION ================ 35951.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35951.9 LDB: Largest compute 3083 load 0.044772 is 13.5% of average load 0.331173 LDB: Average compute 0.011306 is 3.4% of average load 0.331173 LDB: TIME 35951.9 LOAD: AVG 0.331173 MAX 0.363872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35951.9 LOAD: AVG 0.331173 MAX 0.363872 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35951.9 LOAD: AVG 0.331173 MAX 0.34911 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35951.9 LDB: =============== DONE WITH MIGRATION ================ 35951.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42564500 -770.269 -127.641 -22.9873 -127.641 1.84779 -270.389 -22.9873 -270.389 272.454 GPRESSURE: 42564500 -661.281 -120.728 -81.901 -35.5743 -36.9013 -228.66 249.553 -111.845 244.401 PRESSAVG: 42564500 6.72169 15.1326 6.91986 15.1326 4.1896 -4.12724 6.91986 -4.12724 0.17027 GPRESSAVG: 42564500 6.10614 15.5606 7.60728 12.3221 3.98827 -6.20055 6.31314 -1.28596 -0.387028 TIMING: 42564500 CPU: 35952.8, 0.00931468/step Wall: 35952.8, 0.00931469/step, 19.2387 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42564500 1954.1765 10464.4544 6861.0712 80.4673 -81179.6720 446.0382 0.0000 0.0000 24555.4192 -36818.0453 312.0535 -61373.4645 -36628.3192 310.7635 -165.3225 -151.2604 351377.3427 3.6939 3.2358 PRESSURE: 42565000 -13.1437 -63.9401 -136.016 -63.9401 -164.32 -383.898 -136.016 -383.898 95.7704 GPRESSURE: 42565000 53.8868 43.2754 -90.0303 -83.4375 -129.195 -207.647 -134.051 -476.03 100.129 PRESSAVG: 42565000 -47.6285 31.9099 12.885 31.9099 10.924 -48.9737 12.885 -48.9737 -30.4666 GPRESSAVG: 42565000 -48.6526 33.4674 12.1744 30.7792 11.3485 -47.1399 13.6838 -50.1035 -30.3025 TIMING: 42565000 CPU: 35957.4, 0.00926919/step Wall: 35957.4, 0.00926919/step, 19.1435 hours remaining, 3901.394531 MB of memory 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 1873.3784 10504.8613 6897.8553 74.5651 -81383.7976 619.3802 0.0000 0.0000 24486.7920 -36926.9653 311.1813 -61413.7573 -36751.7950 310.9915 -27.2310 8.2738 349124.8695 -22.3904 -22.5355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42565000 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: 42565500 472.597 281.753 197.442 281.753 327.626 -173.736 197.442 -173.736 222.524 GPRESSURE: 42565500 514.048 397.918 221.598 443.795 238.334 -16.5525 394.582 -113.759 287.222 PRESSAVG: 42565500 -15.4197 23.2154 24.9107 23.2154 -3.28112 22.5091 24.9107 22.5091 12.3005 GPRESSAVG: 42565500 -16.971 21.3147 24.4289 23.215 -4.38325 22.8031 25.777 21.1799 12.2582 TIMING: 42565500 CPU: 35962.1, 0.00936873/step Wall: 35962.1, 0.00936873/step, 19.3477 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42565500 1916.8343 10585.6693 6901.8013 96.9068 -81474.3345 526.4715 0.0000 0.0000 24409.1804 -37037.4709 310.1950 -61446.6513 -36869.6665 310.2266 340.9155 346.5346 347649.5539 -2.1334 -3.0320 LDB: ============= START OF LOAD BALANCING ============== 35966.4 LDB: ============== END OF LOAD BALANCING =============== 35966.4 LDB: =============== DONE WITH MIGRATION ================ 35966.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35966.8 LDB: Largest compute 1184 load 0.042228 is 12.8% of average load 0.329902 LDB: Average compute 0.011266 is 3.4% of average load 0.329902 LDB: TIME 35966.8 LOAD: AVG 0.329902 MAX 0.35995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35966.8 LOAD: AVG 0.329902 MAX 0.35995 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35966.8 LOAD: AVG 0.329902 MAX 0.347562 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35966.8 LDB: =============== DONE WITH MIGRATION ================ 35966.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42566000 -706.685 39.9483 -457.026 39.9483 -870.07 383.453 -457.026 383.453 141.424 GPRESSURE: 42566000 -534.304 -171.227 -267.279 99.4302 -733.06 259.38 -511.459 150.271 -83.7353 PRESSAVG: 42566000 -8.41907 56.3191 -23.3304 56.3191 11.6317 39.2578 -23.3304 39.2578 27.8735 GPRESSAVG: 42566000 -6.58496 54.7494 -21.9306 56.9179 11.3567 37.9623 -24.0493 40.4337 26.7958 TIMING: 42566000 CPU: 35966.7, 0.00933304/step Wall: 35966.7, 0.00933304/step, 19.2727 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42566000 1890.3429 10432.1726 6935.6630 72.5016 -81263.0016 580.4615 0.0000 0.0000 24536.7119 -36815.1480 311.8157 -61351.8599 -36632.6687 310.6573 -478.4436 -450.3663 350135.3542 10.3620 10.5225 PRESSURE: 42566500 230.773 282.872 -290.991 282.872 204.853 -108.639 -290.991 -108.639 -525.067 GPRESSURE: 42566500 182.69 354.465 -288.406 310.476 342.144 -108.043 -168.737 -1.33306 -578.191 PRESSAVG: 42566500 -81.477 5.3249 -54.0452 5.3249 51.315 20.0759 -54.0452 20.0759 -1.94279 GPRESSAVG: 42566500 -81.3705 5.80265 -53.2157 6.48591 52.1404 20.1813 -54.5641 19.8421 -2.05135 TIMING: 42566500 CPU: 35971.4, 0.00929442/step Wall: 35971.4, 0.00929442/step, 19.1917 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42566500 1935.9403 10350.3784 6952.3207 90.5046 -81168.0623 485.7999 0.0000 0.0000 24459.6325 -36893.4859 310.8362 -61353.1184 -36711.8105 312.0388 -29.8135 -17.7856 349605.7717 -10.7016 -10.4272 PRESSURE: 42567000 -456.046 25.2678 288.375 25.2678 -270.434 -249.977 288.375 -249.977 -141.893 GPRESSURE: 42567000 -488.886 64.722 286.966 -74.1369 -204.248 -278.936 227.918 -250.239 -210.468 PRESSAVG: 42567000 -34.9969 7.36767 -23.562 7.36767 50.0839 -22.3212 -23.562 -22.3212 37.8942 GPRESSAVG: 42567000 -34.8676 6.39585 -23.0009 9.0475 51.5229 -22.242 -19.5151 -23.6352 37.2127 TIMING: 42567000 CPU: 35976.1, 0.00933776/step Wall: 35976.1, 0.00933776/step, 19.2799 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42567000 1943.9277 10482.9794 6875.1471 94.5601 -81234.5615 432.2710 0.0000 0.0000 24523.4700 -36882.2062 311.6474 -61405.6762 -36705.6046 311.7419 -289.4574 -301.2004 349414.6181 17.6604 17.9560 LDB: ============= START OF LOAD BALANCING ============== 35981.3 LDB: ============== END OF LOAD BALANCING =============== 35981.3 LDB: =============== DONE WITH MIGRATION ================ 35981.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35981.7 LDB: Largest compute 3268 load 0.041058 is 12.4% of average load 0.330822 LDB: Average compute 0.011264 is 3.4% of average load 0.330822 LDB: TIME 35981.7 LOAD: AVG 0.330822 MAX 0.359694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35981.7 LOAD: AVG 0.330822 MAX 0.359694 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35981.7 LOAD: AVG 0.330822 MAX 0.348543 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35981.7 LDB: =============== DONE WITH MIGRATION ================ 35981.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42567500 74.313 289.456 152.661 289.456 646.068 28.7651 152.661 28.7651 10.0101 GPRESSURE: 42567500 16.8613 374.831 290.781 229.645 718.267 -25.1762 26.2112 42.0165 5.42189 PRESSAVG: 42567500 23.8177 24.1893 -7.26123 24.1893 7.41408 -37.0729 -7.26123 -37.0729 -4.35086 GPRESSAVG: 42567500 22.2898 23.6336 -8.51747 23.6446 7.00938 -39.0741 -8.52053 -34.7308 -5.54746 TIMING: 42567500 CPU: 35980.7, 0.00935483/step Wall: 35980.7, 0.00935483/step, 19.3138 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42567500 1886.9535 10451.5123 6926.8993 87.6143 -81613.3797 704.6270 0.0000 0.0000 24389.2259 -37166.5473 309.9415 -61555.7732 -36982.3226 311.3339 243.4636 246.8499 349031.2807 8.9603 7.9173 PRESSURE: 42568000 137.216 97.7005 48.5298 97.7005 71.4786 -195.201 48.5298 -195.201 638.515 GPRESSURE: 42568000 65.9349 46.2385 16.8526 -0.393564 309.488 -306.845 166.847 -234.184 596.649 PRESSAVG: 42568000 17.0099 82.5348 -44.829 82.5348 -6.75714 -23.2486 -44.829 -23.2486 12.1618 GPRESSAVG: 42568000 16.7567 82.1428 -42.8798 82.5067 -4.85259 -24.4928 -44.9457 -21.5003 13.1153 TIMING: 42568000 CPU: 35985.4, 0.00931241/step Wall: 35985.4, 0.00931241/step, 19.225 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42568000 1923.3683 10438.9738 6925.8069 95.7920 -81462.2763 639.5584 0.0000 0.0000 24408.9863 -37029.7906 310.1926 -61438.7769 -36854.0299 309.6002 282.4032 324.0242 348306.8639 7.4715 8.3398 PRESSURE: 42568500 342.261 146.972 153.776 146.972 355.269 -258.087 153.776 -258.087 -38.3351 GPRESSURE: 42568500 463.2 187.707 91.3132 77.0503 330.304 -267.932 -117.657 -287.626 -21.6623 PRESSAVG: 42568500 -8.92331 36.3131 -3.98458 36.3131 2.23359 -82.9284 -3.98458 -82.9284 24.863 GPRESSAVG: 42568500 -7.74809 37.4507 -5.64032 38.6262 0.618852 -82.1498 -1.53588 -82.4964 26.1177 TIMING: 42568500 CPU: 35990, 0.00930052/step Wall: 35990, 0.00930052/step, 19.1991 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42568500 1907.7899 10442.0214 6909.1185 91.1509 -81618.8732 705.7923 0.0000 0.0000 24251.5361 -37311.4640 308.1917 -61563.0002 -37141.9641 309.8172 219.7317 257.2806 348548.4328 6.0578 6.3295 LDB: ============= START OF LOAD BALANCING ============== 35996.3 LDB: ============== END OF LOAD BALANCING =============== 35996.3 LDB: =============== DONE WITH MIGRATION ================ 35996.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35996.6 LDB: Largest compute 3083 load 0.044908 is 13.6% of average load 0.329607 LDB: Average compute 0.011279 is 3.4% of average load 0.329607 LDB: TIME 35996.6 LOAD: AVG 0.329607 MAX 0.361727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 35996.6 LOAD: AVG 0.329607 MAX 0.361727 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 35996.6 LOAD: AVG 0.329607 MAX 0.347389 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 35996.6 LDB: =============== DONE WITH MIGRATION ================ 35996.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42569000 2.72231 117.902 382.556 117.902 -718.552 97.5434 382.556 97.5434 -358.194 GPRESSURE: 42569000 29.566 56.2583 471.318 -62.0398 -679.177 15.0842 394.267 88.1151 -368.695 PRESSAVG: 42569000 34.7668 64.0456 -9.24323 64.0456 -45.6504 -29.4954 -9.24323 -29.4954 0.528837 GPRESSAVG: 42569000 35.5867 63.1757 -11.0666 63.0282 -45.8817 -29.6254 -7.25667 -29.3675 -0.519009 TIMING: 42569000 CPU: 35994.7, 0.00939688/step Wall: 35994.7, 0.00939688/step, 19.3967 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42569000 1894.1908 10453.1882 6946.3673 79.8553 -81464.1751 489.4817 0.0000 0.0000 24543.8948 -37057.1970 311.9070 -61601.0919 -36886.5498 310.0519 -358.0079 -339.4352 349479.7570 -3.4516 -3.6047 PRESSURE: 42569500 529.577 60.802 -441.214 60.802 464.451 -129.627 -441.214 -129.627 264.577 GPRESSURE: 42569500 493.494 -37.4718 -355.091 56.1856 528.506 -150.334 -138.849 -91.3404 257.3 PRESSAVG: 42569500 71.627 30.4633 46.1621 30.4633 -66.3736 -66.3533 46.1621 -66.3533 18.0024 GPRESSAVG: 42569500 71.6878 28.9145 47.8557 32.5358 -66.9488 -65.5792 46.5753 -67.6671 18.9178 TIMING: 42569500 CPU: 35999.4, 0.0092342/step Wall: 35999.4, 0.0092342/step, 19.0596 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42569500 1922.8647 10345.2930 6907.7279 93.4422 -81368.7522 538.1192 0.0000 0.0000 24289.3800 -37271.9251 308.6726 -61561.3051 -37089.3346 310.9167 419.5353 426.4334 348950.0677 7.7519 7.8856 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 166.711 295.893 571.884 295.893 -71.399 316.715 571.884 316.715 563.649 GPRESSURE: 42570000 138.833 285.289 460.104 72.8533 42.7529 256.096 334.626 235.139 502.852 PRESSAVG: 42570000 1.91292 20.6634 52.9575 20.6634 -13.4125 21.9315 52.9575 21.9315 -12.3064 GPRESSAVG: 42570000 2.2184 23.3162 53.4366 20.045 -15.3544 20.8323 52.4671 20.6907 -11.8015 TIMING: 42570000 CPU: 36004, 0.00928744/step Wall: 36004, 0.00928744/step, 19.1682 hours remaining, 3901.394531 MB of memory 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 1928.0279 10353.5069 6948.5089 79.6001 -81468.2472 572.5113 0.0000 0.0000 24218.3539 -37367.7382 307.7700 -61586.0921 -37199.8143 308.5709 219.6535 228.1461 350234.5513 -7.9353 -8.3125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42570000 PRESSURE: 42570500 -350.622 68.3111 -55.0103 68.3111 119.332 209.954 -55.0103 209.954 -46.6027 GPRESSURE: 42570500 -231.287 172.956 94.5159 74.4608 158.968 162.859 -47.3411 -28.6408 -190.325 PRESSAVG: 42570500 -37.9963 -10.383 -8.31836 -10.383 2.94668 32.4696 -8.31836 32.4696 -2.70618 GPRESSAVG: 42570500 -38.4526 -10.9412 -8.37586 -9.75776 2.46669 32.9238 -10.6757 31.5826 -2.64165 TIMING: 42570500 CPU: 36008.7, 0.00931802/step Wall: 36008.7, 0.00931802/step, 19.2301 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42570500 1938.0013 10351.7341 6883.0422 96.3762 -81737.5589 609.0491 0.0000 0.0000 24371.9309 -37487.4252 309.7217 -61859.3561 -37304.5348 309.4090 -92.6309 -87.5479 349313.2735 -12.5853 -12.8759 LDB: ============= START OF LOAD BALANCING ============== 36011.1 LDB: ============== END OF LOAD BALANCING =============== 36011.1 LDB: =============== DONE WITH MIGRATION ================ 36011.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36011.5 LDB: Largest compute 3084 load 0.046023 is 13.9% of average load 0.330074 LDB: Average compute 0.011269 is 3.4% of average load 0.330074 LDB: TIME 36011.5 LOAD: AVG 0.330074 MAX 0.355413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36011.5 LOAD: AVG 0.330074 MAX 0.355413 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36011.5 LOAD: AVG 0.330074 MAX 0.347752 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36011.5 LDB: =============== DONE WITH MIGRATION ================ 36011.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42571000 135.506 46.815 -116.264 46.815 495.872 -97.0407 -116.264 -97.0407 388.134 GPRESSURE: 42571000 269.323 11.1275 -191.247 182.263 416.925 -133.32 31.2965 -80.0861 318.311 PRESSAVG: 42571000 -7.91931 -11.9389 -35.9359 -11.9389 -22.5857 -11.9818 -35.9359 -11.9818 5.35763 GPRESSAVG: 42571000 -8.27225 -11.0277 -35.9373 -11.8836 -24.0689 -11.7008 -32.787 -12.0547 6.00021 TIMING: 42571000 CPU: 36013.3, 0.00930953/step Wall: 36013.3, 0.00930953/step, 19.2113 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42571000 1990.8139 10469.0596 6872.5381 76.9218 -81500.3100 720.2032 0.0000 0.0000 24520.3244 -36850.4490 311.6075 -61370.7734 -36667.6903 310.0614 339.8373 334.8528 350245.6423 -8.3824 -8.7803 PRESSURE: 42571500 -39.3264 44.7787 -341.541 44.7787 102.973 -320.162 -341.541 -320.162 60.9126 GPRESSURE: 42571500 3.8992 -25.2925 -385.584 -20.493 -25.2095 -322.576 -260.471 -243.888 226.608 PRESSAVG: 42571500 30.4337 32.6404 10.2294 32.6404 5.73905 6.90793 10.2294 6.90793 -6.08732 GPRESSAVG: 42571500 29.2797 34.3542 12.1693 32.4339 5.61504 6.88514 10.0095 6.30365 -6.36084 TIMING: 42571500 CPU: 36017.9, 0.00923529/step Wall: 36017.9, 0.00923529/step, 19.0568 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42571500 1847.6131 10500.2532 6943.3648 81.5368 -81327.2337 553.5153 0.0000 0.0000 24270.7932 -37130.1573 308.4364 -61400.9505 -36944.9418 310.5222 41.5198 68.4327 350385.2056 10.0285 9.5113 PRESSURE: 42572000 -103.283 -312.291 -170.834 -312.291 243.379 -260.498 -170.834 -260.498 123.483 GPRESSURE: 42572000 45.1984 -258.822 -25.082 -108.297 320.23 -202.928 -268.866 -50.627 -35.8885 PRESSAVG: 42572000 29.1716 -20.4284 -6.14803 -20.4284 22.3649 -1.25414 -6.14803 -1.25414 14.8076 GPRESSAVG: 42572000 28.9234 -21.8203 -4.88951 -19.3607 23.145 1.14184 -5.45818 -1.09409 14.7033 TIMING: 42572000 CPU: 36022.6, 0.00928024/step Wall: 36022.6, 0.00928025/step, 19.1482 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42572000 1877.2591 10454.9325 6930.1807 79.5000 -81431.8825 561.8169 0.0000 0.0000 24537.6880 -36990.5054 311.8281 -61528.1933 -36808.8997 311.0995 87.8600 109.8467 348579.4578 22.1147 22.2572 LDB: ============= START OF LOAD BALANCING ============== 36026 LDB: ============== END OF LOAD BALANCING =============== 36026 LDB: =============== DONE WITH MIGRATION ================ 36026 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36026.3 LDB: Largest compute 3084 load 0.043695 is 13.2% of average load 0.330871 LDB: Average compute 0.011257 is 3.4% of average load 0.330871 LDB: TIME 36026.3 LOAD: AVG 0.330871 MAX 0.357702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36026.3 LOAD: AVG 0.330871 MAX 0.357702 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36026.4 LOAD: AVG 0.330871 MAX 0.348431 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36026.4 LDB: =============== DONE WITH MIGRATION ================ 36026.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42572500 472.235 149.907 30.2046 149.907 156.926 -629.987 30.2046 -629.987 675.545 GPRESSURE: 42572500 468.214 239.678 32.8013 -43.4975 267.347 -681.378 -160.8 -413.546 632.63 PRESSAVG: 42572500 -17.4083 34.5586 -61.371 34.5586 -29.2739 -55.3819 -61.371 -55.3819 -17.7376 GPRESSAVG: 42572500 -18.3504 31.9652 -60.138 33.9407 -29.8619 -54.5705 -62.5576 -56.3407 -16.8794 TIMING: 42572500 CPU: 36027.2, 0.00929544/step Wall: 36027.2, 0.00929544/step, 19.1783 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42572500 1922.7584 10336.9548 6955.2907 100.5779 -81645.9711 730.0225 0.0000 0.0000 24426.4545 -37173.9122 310.4146 -61600.3667 -36998.1073 310.3967 434.9019 456.0637 347746.4787 -21.4732 -21.6973 PRESSURE: 42573000 108.163 -247.899 187.261 -247.899 674.041 171.867 187.261 171.867 255.344 GPRESSURE: 42573000 122.623 -206.33 148.07 -5.80426 590.234 102.309 12.6323 115.817 325.5 PRESSAVG: 42573000 -23.5227 25.3382 28.3961 25.3382 3.94221 -127.699 28.3961 -127.699 -21.3757 GPRESSAVG: 42573000 -22.6513 26.9159 28.3466 25.5813 4.71698 -127.958 28.9199 -126.427 -23.328 TIMING: 42573000 CPU: 36031.9, 0.00930065/step Wall: 36031.9, 0.00930065/step, 19.1877 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42573000 1903.5564 10408.0425 6917.4226 78.1734 -81595.0421 706.0928 0.0000 0.0000 24337.3526 -37244.4019 309.2822 -61581.7545 -37068.2349 309.7240 345.8496 346.1188 349347.3434 -13.6521 -13.7541 PRESSURE: 42573500 -760.077 37.7998 -161.78 37.7998 -558.601 231.845 -161.78 231.845 -865.385 GPRESSURE: 42573500 -618.736 72.035 -171.09 61.4768 -612.481 143.51 -283.509 242.573 -924.415 PRESSAVG: 42573500 -20.7067 11.5327 -59.0155 11.5327 42.6043 4.05496 -59.0155 4.05496 -8.92926 GPRESSAVG: 42573500 -21.1635 11.2586 -60.5777 9.30334 41.6069 3.79839 -57.9868 4.26019 -8.58751 TIMING: 42573500 CPU: 36036.5, 0.00935178/step Wall: 36036.5, 0.00935178/step, 19.2919 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42573500 1960.4266 10427.7274 6946.8006 97.5348 -81602.8112 598.2025 0.0000 0.0000 24291.5571 -37280.5622 308.7003 -61572.1193 -37091.8331 309.0259 -728.0209 -718.5442 349866.8044 4.3228 3.9520 LDB: ============= START OF LOAD BALANCING ============== 36040.9 LDB: ============== END OF LOAD BALANCING =============== 36040.9 LDB: =============== DONE WITH MIGRATION ================ 36040.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36041.3 LDB: Largest compute 3084 load 0.042935 is 13.0% of average load 0.331248 LDB: Average compute 0.011284 is 3.4% of average load 0.331248 LDB: TIME 36041.3 LOAD: AVG 0.331248 MAX 0.358296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36041.3 LOAD: AVG 0.331248 MAX 0.358296 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36041.3 LOAD: AVG 0.331248 MAX 0.349174 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36041.3 LDB: =============== DONE WITH MIGRATION ================ 36041.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42574000 -59.5392 73.6836 124.383 73.6836 126.185 -260.952 124.383 -260.952 578.29 GPRESSURE: 42574000 62.6877 191.823 54.544 -24.6718 124.363 -161.671 121.196 -247.41 524.744 PRESSAVG: 42574000 34.069 4.42114 -34.9532 4.42114 32.8929 18.637 -34.9532 18.637 4.3225 GPRESSAVG: 42574000 35.7563 6.17808 -35.1462 6.58944 33.0355 16.9703 -33.9412 20.8382 4.05256 TIMING: 42574000 CPU: 36041.2, 0.00936601/step Wall: 36041.2, 0.00936602/step, 19.32 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42574000 1905.1725 10396.9076 6865.5473 94.0391 -81252.7051 565.3798 0.0000 0.0000 24312.9088 -37112.7500 308.9716 -61425.6588 -36925.6207 309.7686 214.9785 237.2651 350435.5748 23.7615 24.2814 PRESSURE: 42574500 619.727 62.296 -115.167 62.296 -54.882 306.988 -115.167 306.988 394.945 GPRESSURE: 42574500 598.285 64.0197 -60.9103 127.647 -101.456 262.487 -196.551 248.66 552.81 PRESSAVG: 42574500 -33.4719 -1.50705 -34.9331 -1.50705 21.6696 7.39176 -34.9331 7.39176 -11.156 GPRESSAVG: 42574500 -34.2765 -0.344026 -35.9121 -0.888501 22.7051 8.1185 -33.3384 7.38333 -9.65547 TIMING: 42574500 CPU: 36045.9, 0.00927933/step Wall: 36045.9, 0.00927933/step, 19.1399 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42574500 1919.8660 10479.7095 6913.1280 93.0540 -81251.1436 381.9004 0.0000 0.0000 24633.1445 -36830.3412 313.0412 -61463.4857 -36650.5910 311.7053 319.9301 349.8797 349327.3726 -7.6528 -7.0757 PRESSURE: 42575000 153.084 52.3786 33.8454 52.3786 -410.582 -346.788 33.8454 -346.788 -22.503 GPRESSURE: 42575000 177.381 98.48 125.059 169.176 -368.33 -504.692 317.091 -164.951 -30.2145 PRESSAVG: 42575000 -17.7088 34.9216 -24.2037 34.9216 3.48329 -11.608 -24.2037 -11.608 -8.68803 GPRESSAVG: 42575000 -17.2204 34.231 -24.4699 32.8642 4.33214 -12.2188 -23.7271 -11.6504 -9.97868 TIMING: 42575000 CPU: 36050.6, 0.00935765/step Wall: 36050.6, 0.00935765/step, 19.3002 hours remaining, 3901.394531 MB of memory 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 1904.7172 10358.5049 6854.6741 105.1394 -81585.6070 556.7083 0.0000 0.0000 24362.6528 -37443.2101 309.6038 -61805.8630 -37263.1308 310.3883 -93.3338 -73.7211 349754.3883 -7.6379 -7.6223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42575000 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 LDB: ============= START OF LOAD BALANCING ============== 36055.8 LDB: ============== END OF LOAD BALANCING =============== 36055.8 LDB: =============== DONE WITH MIGRATION ================ 36055.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36056.2 LDB: Largest compute 3084 load 0.043343 is 13.1% of average load 0.330274 LDB: Average compute 0.011276 is 3.4% of average load 0.330274 LDB: TIME 36056.2 LOAD: AVG 0.330274 MAX 0.354752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36056.2 LOAD: AVG 0.330274 MAX 0.354752 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36056.2 LOAD: AVG 0.330274 MAX 0.34789 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36056.2 LDB: =============== DONE WITH MIGRATION ================ 36056.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42575500 -63.6767 326.308 -0.340406 326.308 -144.879 17.956 -0.340406 17.956 232.241 GPRESSURE: 42575500 -48.4794 243.331 2.57472 126.27 -62.1434 -154.329 -2.29652 75.4797 234.532 PRESSAVG: 42575500 -101.143 74.2882 -7.57097 74.2882 45.6513 -32.4731 -7.57097 -32.4731 -14.6363 GPRESSAVG: 42575500 -102.679 75.5315 -4.25337 75.9841 45.3281 -31.9972 -11.6662 -32.9563 -15.5544 TIMING: 42575500 CPU: 36055.2, 0.00939055/step Wall: 36055.2, 0.00939055/step, 19.3667 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42575500 1940.2830 10488.3131 6881.6852 102.3589 -81370.0873 577.5465 0.0000 0.0000 24220.5651 -37159.3355 307.7981 -61379.9006 -36978.9290 309.0878 7.8952 41.3032 349823.0687 -23.3758 -24.3017 PRESSURE: 42576000 269.71 -240.773 -96.2454 -240.773 272.654 323.863 -96.2454 323.863 25.7423 GPRESSURE: 42576000 240.942 -229.508 -323.807 -345.337 353.156 179.185 -71.7486 73.9656 37.3726 PRESSAVG: 42576000 -56.2653 2.67285 -20.8792 2.67285 68.2487 -54.4371 -20.8792 -54.4371 11.8399 GPRESSAVG: 42576000 -53.8221 1.68045 -22.2089 3.22845 69.6854 -56.1031 -21.0734 -54.2339 12.0516 TIMING: 42576000 CPU: 36059.9, 0.00931713/step Wall: 36059.9, 0.00931713/step, 19.214 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42576000 1922.4138 10560.7955 6841.7773 89.4260 -81445.6420 505.2043 0.0000 0.0000 24415.5503 -37110.4748 310.2760 -61526.0251 -36937.3151 309.6315 189.3688 210.4900 350422.9866 7.9411 9.3050 PRESSURE: 42576500 -375.211 44.1956 253.155 44.1956 -105.474 94.0661 253.155 94.0661 103.379 GPRESSURE: 42576500 -274.533 83.4593 263.412 112.517 -1.68009 22.7075 320.156 -40.1867 -59.7004 PRESSAVG: 42576500 2.22532 3.30809 39.3856 3.30809 -30.4043 17.4291 39.3856 17.4291 10.3261 GPRESSAVG: 42576500 1.79729 3.38777 38.6534 3.31718 -30.2105 17.795 39.2005 16.1039 11.6906 TIMING: 42576500 CPU: 36064.5, 0.00925872/step Wall: 36064.5, 0.00925872/step, 19.0922 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42576500 1843.8921 10509.5114 6942.1958 103.8576 -81453.9938 616.9598 0.0000 0.0000 24338.2638 -37099.3131 309.2938 -61437.5769 -36920.8397 309.7410 -125.7687 -111.9710 350157.5387 -5.9510 -5.5742 LDB: ============= START OF LOAD BALANCING ============== 36070.7 LDB: ============== END OF LOAD BALANCING =============== 36070.7 LDB: =============== DONE WITH MIGRATION ================ 36070.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36071.1 LDB: Largest compute 3083 load 0.042167 is 12.8% of average load 0.330155 LDB: Average compute 0.011259 is 3.4% of average load 0.330155 LDB: TIME 36071.1 LOAD: AVG 0.330155 MAX 0.355971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36071.1 LOAD: AVG 0.330155 MAX 0.355971 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36071.1 LOAD: AVG 0.330155 MAX 0.347843 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36071.1 LDB: =============== DONE WITH MIGRATION ================ 36071.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42577000 110.506 159.665 381.114 159.665 -4.34345 -97.9045 381.114 -97.9045 -107.729 GPRESSURE: 42577000 86.2735 161.529 335.381 54.6581 -69.385 -95.2876 309.572 99.2959 -26.7973 PRESSAVG: 42577000 28.2007 25.1405 -0.436792 25.1405 4.2141 17.9839 -0.436792 17.9839 -14.886 GPRESSAVG: 42577000 27.4074 24.4387 0.836355 24.6037 4.49294 19.5436 0.526932 16.1002 -17.1146 TIMING: 42577000 CPU: 36069.2, 0.00929459/step Wall: 36069.2, 0.00929459/step, 19.1649 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42577000 1911.3404 10409.0803 6957.6537 92.2865 -81653.2192 610.2304 0.0000 0.0000 24607.3690 -37065.2589 312.7136 -61672.6280 -36888.9621 311.3644 -0.5221 -3.3029 349602.8003 5.8429 4.9286 PRESSURE: 42577500 -197.133 -228.933 -24.1407 -228.933 -706.119 -81.4684 -24.1407 -81.4684 715.901 GPRESSURE: 42577500 -72.322 -296.401 40.261 134.022 -702.344 -76.4338 19.5779 22.3723 655.766 PRESSAVG: 42577500 -52.5546 19.0157 -2.02895 19.0157 -74.1368 7.82996 -2.02895 7.82996 5.69886 GPRESSAVG: 42577500 -53.0258 18.8435 -3.49812 19.4164 -73.7751 7.00827 -3.03545 4.99569 4.78245 TIMING: 42577500 CPU: 36073.8, 0.0092984/step Wall: 36073.8, 0.0092984/step, 19.1715 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42577500 1901.3015 10602.3118 6912.8408 82.2566 -81548.1029 625.6668 0.0000 0.0000 24299.3306 -37124.3947 308.7991 -61423.7253 -36955.6733 310.4452 -62.4506 -39.6334 350831.0638 -40.3309 -40.6728 PRESSURE: 42578000 -336.746 295.253 33.2165 295.253 -308.159 25.2126 33.2165 25.2126 -106.174 GPRESSURE: 42578000 -360.357 250.245 -74.3709 66.5697 -210.893 37.9745 110.534 -25.1461 -109.199 PRESSAVG: 42578000 -30.889 55.1514 29.4577 55.1514 18.464 -15.3918 29.4577 -15.3918 -6.02749 GPRESSAVG: 42578000 -31.8101 54.2723 31.1874 56.3392 18.218 -15.3641 30.9306 -13.6832 -5.07293 TIMING: 42578000 CPU: 36078.5, 0.00930343/step Wall: 36078.5, 0.00930343/step, 19.1806 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42578000 1867.9570 10500.0515 6844.0869 95.1925 -81205.7097 230.9327 0.0000 0.0000 24308.1422 -37359.3469 308.9110 -61667.4891 -37189.4367 310.2011 -250.3599 -226.8164 350116.8642 -6.1508 -6.2217 PRESSURE: 42578500 -380.297 -200.877 -52.0208 -200.877 59.2804 120.518 -52.0208 120.518 -299.785 GPRESSURE: 42578500 -345.817 -304.176 11.3214 -322.498 76.7971 112.737 31.3295 -29.1145 -272.56 PRESSAVG: 42578500 -57.586 53.722 -33.584 53.722 22.3957 -6.13563 -33.584 -6.13563 8.38855 GPRESSAVG: 42578500 -58.2981 53.5523 -33.3878 53.3152 22.6194 -6.51222 -32.7599 -6.76245 8.5556 TIMING: 42578500 CPU: 36083.1, 0.00928761/step Wall: 36083.1, 0.00928761/step, 19.1467 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42578500 1898.6192 10463.0772 6804.0399 85.9090 -81448.9731 535.3963 0.0000 0.0000 24321.0855 -37340.8459 309.0755 -61661.9314 -37166.7274 309.3583 -206.9341 -180.5266 350068.3876 -8.9339 -9.0410 LDB: ============= START OF LOAD BALANCING ============== 36085.6 LDB: ============== END OF LOAD BALANCING =============== 36085.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36085.6 LDB: ============= START OF LOAD BALANCING ============== 36086 LDB: Largest compute 3084 load 0.042739 is 13.0% of average load 0.329401 LDB: Average compute 0.011234 is 3.4% of average load 0.329401 LDB: TIME 36086 LOAD: AVG 0.329401 MAX 0.352796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36086 LOAD: AVG 0.329401 MAX 0.352796 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36086 LOAD: AVG 0.329401 MAX 0.347076 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36086 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36086 PRESSURE: 42579000 59.8367 178.457 108.462 178.457 -50.3109 -121.467 108.462 -121.467 244.523 GPRESSURE: 42579000 15.6367 140.34 145.689 261.636 78.888 -38.0834 189.872 -217.519 186.827 PRESSAVG: 42579000 19.9936 70.0984 69.0808 70.0984 -25.531 -16.4772 69.0808 -16.4772 14.6105 GPRESSAVG: 42579000 19.6902 69.2839 72.1576 71.1031 -24.679 -17.6014 69.8559 -17.1738 16.003 TIMING: 42579000 CPU: 36087.8, 0.009276/step Wall: 36087.8, 0.009276/step, 19.1214 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42579000 1924.1291 10432.4372 6867.4026 85.7215 -81311.9153 603.7076 0.0000 0.0000 24230.6809 -37167.8364 307.9266 -61398.5172 -36988.6509 309.3517 84.6830 93.7841 350062.0843 3.0244 3.6714 PRESSURE: 42579500 261.372 174.118 36.9101 174.118 -309.693 -40.9794 36.9101 -40.9794 90.4891 GPRESSURE: 42579500 355.238 44.8441 129.902 168.351 -385.582 -56.5854 -4.6938 -52.7754 115.898 PRESSAVG: 42579500 7.44379 117.93 48.7814 117.93 -10.2852 8.2968 48.7814 8.2968 -7.47683 GPRESSAVG: 42579500 6.90852 118.052 45.4204 116.338 -9.87401 7.55472 48.8787 7.24095 -7.01524 TIMING: 42579500 CPU: 36092.4, 0.00924469/step Wall: 36092.4, 0.00924469/step, 19.0556 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42579500 1900.0425 10491.4210 6906.7599 105.4426 -81309.0910 648.9680 0.0000 0.0000 24170.6447 -37085.8122 307.1637 -61256.4569 -36910.4427 310.1815 14.0562 28.5181 351997.1490 -3.4394 -3.3269 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 71.1946 -12.2212 -56.8378 -12.2212 238.646 125.711 -56.8378 125.711 665.042 GPRESSURE: 42580000 219.523 -40.14 -185.751 -18.698 215.897 -1.71018 -84.8048 116.229 612.777 PRESSAVG: 42580000 -100.378 24.7202 -41.4847 24.7202 62.5248 -31.0224 -41.4847 -31.0224 2.76076 GPRESSAVG: 42580000 -98.5178 25.3002 -42.9218 25.2801 61.1503 -30.3466 -40.1761 -31.7674 3.18415 TIMING: 42580000 CPU: 36097, 0.00931647/step Wall: 36097, 0.00931647/step, 19.2023 hours remaining, 3901.394531 MB of memory 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 1891.8036 10300.9071 6881.5736 98.4758 -81551.8676 875.8653 0.0000 0.0000 24570.9487 -36932.2935 312.2508 -61503.2422 -36752.4781 310.3859 324.9608 349.3988 350685.2903 -11.6974 -11.3945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42580000 LDB: ============= START OF LOAD BALANCING ============== 36100.4 LDB: ============== END OF LOAD BALANCING =============== 36100.4 LDB: =============== DONE WITH MIGRATION ================ 36100.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36100.8 LDB: Largest compute 1084 load 0.043748 is 13.3% of average load 0.329495 LDB: Average compute 0.011229 is 3.4% of average load 0.329495 LDB: TIME 36100.8 LOAD: AVG 0.329495 MAX 0.360919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36100.8 LOAD: AVG 0.329495 MAX 0.360919 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36100.8 LOAD: AVG 0.329495 MAX 0.345976 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36100.8 LDB: =============== DONE WITH MIGRATION ================ 36100.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42580500 217.452 -234.092 81.4825 -234.092 -589.002 283.156 81.4825 283.156 -712.614 GPRESSURE: 42580500 46.6391 -167.599 -104.957 -162.901 -494.015 9.55854 52.3331 448.735 -580.386 PRESSAVG: 42580500 -28.6046 2.82386 28.6009 2.82386 33.922 -18.4792 28.6009 -18.4792 0.443388 GPRESSAVG: 42580500 -26.9016 4.59179 29.3226 3.36405 34.0577 -19.4285 27.6776 -19.9938 -0.265359 TIMING: 42580500 CPU: 36101.7, 0.00929153/step Wall: 36101.7, 0.00929153/step, 19.1496 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42580500 1850.3510 10384.2051 6875.5128 83.1663 -81442.6058 622.5861 0.0000 0.0000 24537.0398 -37089.7447 311.8199 -61626.7845 -36907.1306 310.1347 -361.3880 -342.5873 351685.2917 1.9203 2.2969 PRESSURE: 42581000 232.005 -41.286 275.376 -41.286 253.643 -222.283 275.376 -222.283 -509.978 GPRESSURE: 42581000 289.029 10.0798 316.972 136.023 159.546 -158.638 140.916 -244.955 -315.148 PRESSAVG: 42581000 -50.1704 57.1789 37.0877 57.1789 20.9731 -64.0437 37.0877 -64.0437 -36.2258 GPRESSAVG: 42581000 -51.4396 56.652 37.0427 57.3217 20.0721 -65.1901 37.8129 -63.4966 -36.7406 TIMING: 42581000 CPU: 36106.3, 0.00922973/step Wall: 36106.3, 0.00922973/step, 19.0209 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42581000 1897.3177 10314.3783 6876.4390 95.2824 -81169.6481 339.5811 0.0000 0.0000 24390.3428 -37256.3068 309.9557 -61646.6496 -37080.4482 309.1653 -8.1103 44.4756 350171.9631 -21.8077 -22.7027 PRESSURE: 42581500 399.524 145.052 -363.065 145.052 594.703 -270.526 -363.065 -270.526 874.509 GPRESSURE: 42581500 427.06 43.6807 -226.434 178.186 751.217 -300.272 -415.318 -278.823 747.178 PRESSAVG: 42581500 4.7552 -0.873833 38.2179 -0.873833 62.8011 -11.5633 38.2179 -11.5633 27.4168 GPRESSAVG: 42581500 5.07627 -0.400352 36.5238 -0.894871 60.2783 -10.8905 38.0461 -13.8324 28.6468 TIMING: 42581500 CPU: 36110.9, 0.00914694/step Wall: 36110.9, 0.00914694/step, 18.849 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42581500 1885.9308 10466.2604 6854.9350 96.5617 -81418.8710 546.2243 0.0000 0.0000 24501.5235 -37067.4352 311.3685 -61568.9587 -36896.5569 309.7967 622.9119 641.8183 348580.7872 31.6577 31.3338 LDB: ============= START OF LOAD BALANCING ============== 36115.2 LDB: ============== END OF LOAD BALANCING =============== 36115.2 LDB: =============== DONE WITH MIGRATION ================ 36115.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36115.6 LDB: Largest compute 3084 load 0.044599 is 13.5% of average load 0.330738 LDB: Average compute 0.011278 is 3.4% of average load 0.330738 LDB: TIME 36115.6 LOAD: AVG 0.330738 MAX 0.355317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36115.6 LOAD: AVG 0.330738 MAX 0.355317 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36115.6 LOAD: AVG 0.330738 MAX 0.348596 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36115.6 LDB: =============== DONE WITH MIGRATION ================ 36115.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42582000 398.642 -262.585 -286.226 -262.585 -169.697 -116.489 -286.226 -116.489 -10.4507 GPRESSURE: 42582000 426.337 -358.64 -281.911 -147.716 -204.888 -26.9383 -273.799 -235.507 69.6495 PRESSAVG: 42582000 53.6331 4.32638 12.1496 4.32638 7.04078 19.701 12.1496 19.701 -5.75025 GPRESSAVG: 42582000 53.2619 4.58322 12.0246 4.07457 9.11981 19.9053 12.0391 20.3444 -7.19423 TIMING: 42582000 CPU: 36115.5, 0.00930487/step Wall: 36115.5, 0.00930487/step, 19.1732 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42582000 1907.3887 10460.0380 6845.7146 95.3670 -81364.8508 508.9169 0.0000 0.0000 24263.4396 -37283.9860 308.3429 -61547.4256 -37105.6200 309.8844 72.8315 97.0327 348529.0889 18.3079 18.3958 PRESSURE: 42582500 -174.163 -309.062 -370.309 -309.062 254.543 15.0708 -370.309 15.0708 129.285 GPRESSURE: 42582500 -132.428 -91.6816 -415.224 -154.48 313.232 131.006 -422.387 135.44 86.8853 PRESSAVG: 42582500 47.7625 -66.7456 4.95793 -66.7456 -45.3998 -16.6191 4.95793 -16.6191 -5.72867 GPRESSAVG: 42582500 48.8388 -64.8485 5.29673 -66.9257 -46.6163 -15.8398 3.30697 -18.1003 -3.76299 TIMING: 42582500 CPU: 36120.2, 0.00928789/step Wall: 36120.2, 0.00928789/step, 19.1369 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42582500 1919.7763 10380.1109 6906.3643 86.7685 -81835.7210 835.8320 0.0000 0.0000 24266.2305 -37440.6385 308.3784 -61706.8690 -37259.1762 309.2854 69.8883 89.2299 348807.5500 -1.1220 -0.5135 PRESSURE: 42583000 56.7401 52.7955 -191.39 52.7955 106.723 198.879 -191.39 198.879 -142.349 GPRESSURE: 42583000 127.493 89.6528 -208.575 55.5595 29.2806 201.516 -73.629 165.602 -46.1629 PRESSAVG: 42583000 21.4374 1.99286 14.0424 1.99286 -18.0174 -3.73405 14.0424 -3.73405 15.8108 GPRESSAVG: 42583000 21.8694 2.53192 14.6711 2.10834 -18.8225 -5.4921 16.1081 -2.563 15.7789 TIMING: 42583000 CPU: 36124.8, 0.00922636/step Wall: 36124.8, 0.00922637/step, 19.0089 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42583000 1859.5151 10381.5120 6936.0968 84.4784 -81370.6301 415.6536 0.0000 0.0000 24474.6452 -37218.7290 311.0270 -61693.3742 -37036.0539 309.0437 7.0378 36.8704 348699.4874 6.4102 6.2753 LDB: ============= START OF LOAD BALANCING ============== 36130 LDB: ============== END OF LOAD BALANCING =============== 36130 LDB: =============== DONE WITH MIGRATION ================ 36130 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36130.4 LDB: Largest compute 3084 load 0.044474 is 13.5% of average load 0.329417 LDB: Average compute 0.011275 is 3.4% of average load 0.329417 LDB: TIME 36130.4 LOAD: AVG 0.329417 MAX 0.350104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36130.4 LOAD: AVG 0.329417 MAX 0.350104 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36130.4 LOAD: AVG 0.329417 MAX 0.347184 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36130.4 LDB: =============== DONE WITH MIGRATION ================ 36130.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42583500 -257.978 88.8145 -250.602 88.8145 319.618 222.941 -250.602 222.941 50.1898 GPRESSURE: 42583500 -199.661 222.553 -349.575 111.147 270.557 321.785 -243.534 85.5428 90.0227 PRESSAVG: 42583500 6.14201 -64.6166 17.4524 -64.6166 16.617 20.3845 17.4524 20.3845 20.7156 GPRESSAVG: 42583500 7.67211 -65.7484 16.2241 -61.5527 17.3704 22.2865 18.4521 19.1144 21.8465 TIMING: 42583500 CPU: 36129.4, 0.00926201/step Wall: 36129.4, 0.00926201/step, 19.081 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42583500 1916.5225 10469.5527 6843.6486 93.3046 -81635.6183 776.7782 0.0000 0.0000 24191.9373 -37343.8744 307.4343 -61535.8117 -37164.8478 309.3297 37.2766 53.6396 350259.7648 14.4915 15.6296 PRESSURE: 42584000 35.1239 -127.395 26.3184 -127.395 426.939 136.492 26.3184 136.492 406.058 GPRESSURE: 42584000 -31.601 -167.036 35.1395 -201.853 471.243 98.7813 134.829 67.0061 470.145 PRESSAVG: 42584000 -13.229 5.16633 25.8483 5.16633 46.9207 18.0546 25.8483 18.0546 1.46802 GPRESSAVG: 42584000 -13.4548 4.84374 25.9651 6.41335 47.9474 16.2111 26.5884 19.6094 1.28227 TIMING: 42584000 CPU: 36134.1, 0.00928279/step Wall: 36134.1, 0.00928279/step, 19.1225 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42584000 1879.4157 10379.8156 6911.2894 85.3392 -81530.3374 698.9112 0.0000 0.0000 24331.0385 -37244.5278 309.2020 -61575.5663 -37062.7176 308.9911 289.3737 303.2621 350212.7447 11.7199 11.9250 PRESSURE: 42584500 19.5153 9.3171 -177.034 9.3171 -141.002 125.915 -177.034 125.915 122.583 GPRESSURE: 42584500 185.555 -125.651 -35.4784 163.941 -378.595 28.6732 -123.628 150.443 212.037 PRESSAVG: 42584500 -30.5896 58.5048 54.3052 58.5048 23.3681 42.0031 54.3052 42.0031 -1.72594 GPRESSAVG: 42584500 -29.0229 59.9317 54.0413 59.2693 21.7688 42.9741 54.3704 42.8782 -1.77938 TIMING: 42584500 CPU: 36138.7, 0.00922582/step Wall: 36138.7, 0.00922582/step, 19.0039 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42584500 1950.7092 10414.6261 6899.8059 86.6779 -81959.0124 991.4433 0.0000 0.0000 24505.2653 -37110.4847 311.4161 -61615.7499 -36931.2947 309.8731 0.3654 6.3323 350113.5388 -2.9825 -3.0112 LDB: ============= START OF LOAD BALANCING ============== 36144.8 LDB: ============== END OF LOAD BALANCING =============== 36144.8 LDB: =============== DONE WITH MIGRATION ================ 36144.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36145.2 LDB: Largest compute 454 load 0.043370 is 13.1% of average load 0.331240 LDB: Average compute 0.011267 is 3.4% of average load 0.331240 LDB: TIME 36145.2 LOAD: AVG 0.33124 MAX 0.352107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36145.2 LOAD: AVG 0.33124 MAX 0.352107 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36145.2 LOAD: AVG 0.33124 MAX 0.348993 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36145.2 LDB: =============== DONE WITH MIGRATION ================ 36145.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42585000 WRITING COORDINATES TO RESTART FILE AT STEP 42585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42585000 31.1109 -106.917 233.839 -106.917 37.7278 -79.1142 233.839 -79.1142 666.333 GPRESSURE: 42585000 198.212 -122.057 128.437 25.3915 77.227 -65.5615 173.316 8.55291 508.056 PRESSAVG: 42585000 45.3769 46.7577 20.6177 46.7577 -31.5084 18.4462 20.6177 18.4462 21.0662 GPRESSAVG: 42585000 43.5707 45.9485 22.1555 45.9485 -31.7637 17.4191 19.1888 20.1894 18.2648 TIMING: 42585000 CPU: 36143.4, 0.00951184/step Wall: 36143.4, 0.00951185/step, 19.5918 hours remaining, 3901.394531 MB of memory 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 1890.9905 10382.4760 6956.9084 80.4822 -81682.6687 788.5027 0.0000 0.0000 24490.2792 -37093.0297 311.2257 -61583.3089 -36912.3994 310.8148 245.0572 261.1651 349554.2869 11.6449 10.0239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42585000 PRESSURE: 42585500 -193.777 342.612 38.4146 342.612 -37.3526 -68.9533 38.4146 -68.9533 48.7785 GPRESSURE: 42585500 -352.147 286.049 -79.4117 170.5 64.8354 -101.636 62.1848 -86.1985 146.466 PRESSAVG: 42585500 -12.3742 44.4649 -4.13104 44.4649 -1.62451 -28.0243 -4.13104 -28.0243 -5.74916 GPRESSAVG: 42585500 -13.2455 46.8579 -5.46377 44.126 -2.05275 -28.0811 -4.32449 -30.3999 -5.48789 TIMING: 42585500 CPU: 36148, 0.00919494/step Wall: 36148, 0.00919494/step, 18.9377 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42585500 1865.6661 10513.7399 6869.4350 89.4329 -81667.2952 661.5274 0.0000 0.0000 24441.1606 -37226.3332 310.6014 -61667.4938 -37038.4260 310.1232 -60.7839 -46.9483 350905.9372 -6.5826 -6.9287 PRESSURE: 42586000 -380.176 344.16 114.903 344.16 0.475042 -65.8074 114.903 -65.8074 -367.949 GPRESSURE: 42586000 -237.442 362.796 179.617 93.3086 -114.836 106.49 -37.736 53.1379 -337.558 PRESSAVG: 42586000 -12.6822 45.8276 31.972 45.8276 37.2942 0.816655 31.972 0.816655 -17.3963 GPRESSAVG: 42586000 -11.3432 45.6417 32.7224 48.5675 37.2364 2.58989 31.031 2.5749 -17.7628 TIMING: 42586000 CPU: 36152.6, 0.0092358/step Wall: 36152.6, 0.0092358/step, 19.0206 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42586000 1846.5166 10543.1366 6897.0819 88.7062 -81331.6675 313.0793 0.0000 0.0000 24208.5528 -37434.5940 307.6454 -61643.1468 -37258.1513 309.7236 -249.2166 -229.9451 351521.6241 2.4052 2.7102 PRESSURE: 42586500 -42.5575 307.865 91.5343 307.865 196.411 131.604 91.5343 131.604 -175.983 GPRESSURE: 42586500 -12.7885 138.395 206.569 201.537 64.7929 -79.2391 139.244 54.5415 -97.1728 PRESSAVG: 42586500 -20.2347 50.0011 -41.1488 50.0011 -5.09407 -29.2502 -41.1488 -29.2502 20.9933 GPRESSAVG: 42586500 -17.9169 52.503 -42.9361 48.9527 -5.08697 -30.3053 -41.2823 -30.6856 20.4185 TIMING: 42586500 CPU: 36157.3, 0.00924168/step Wall: 36157.3, 0.00924168/step, 19.0315 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42586500 1873.6063 10462.9407 6836.5707 92.1047 -81477.2962 770.6451 0.0000 0.0000 24505.8951 -36935.5335 311.4241 -61441.4286 -36762.2154 309.3373 -7.3764 -15.0561 350584.1794 -1.4452 -0.8618 LDB: ============= START OF LOAD BALANCING ============== 36159.7 LDB: ============== END OF LOAD BALANCING =============== 36159.7 LDB: =============== DONE WITH MIGRATION ================ 36159.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36160.1 LDB: Largest compute 3083 load 0.044605 is 13.5% of average load 0.329628 LDB: Average compute 0.011222 is 3.4% of average load 0.329628 LDB: TIME 36160.1 LOAD: AVG 0.329628 MAX 0.355205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36160.1 LOAD: AVG 0.329628 MAX 0.355205 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36160.1 LOAD: AVG 0.329628 MAX 0.347252 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36160.1 LDB: =============== DONE WITH MIGRATION ================ 36160.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42587000 233.122 -275.182 245.29 -275.182 -502.436 -376.301 245.29 -376.301 166.463 GPRESSURE: 42587000 -9.76101 -163.56 78.8244 -260.141 -371.643 -259.12 -40.2479 -336.951 274.359 PRESSAVG: 42587000 25.7727 -46.6899 24.9158 -46.6899 -52.7009 17.4946 24.9158 17.4946 -4.03746 GPRESSAVG: 42587000 26.15 -46.8399 24.0277 -46.3146 -52.3599 17.3567 23.9936 15.3136 -4.65885 TIMING: 42587000 CPU: 36161.9, 0.00927136/step Wall: 36161.9, 0.00927136/step, 19.0913 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42587000 1888.7874 10539.1050 6870.5292 85.8006 -81445.1325 683.9641 0.0000 0.0000 24726.0510 -36650.8953 314.2219 -61376.9463 -36481.7644 311.3872 -34.2839 -35.6815 350263.7884 -10.3219 -10.2896 PRESSURE: 42587500 -218.876 65.2227 36.8506 65.2227 -486.517 140.6 36.8506 140.6 -121.086 GPRESSURE: 42587500 -259.371 75.7239 163.261 -127.431 -343.741 131.753 113.19 280.551 -192.867 PRESSAVG: 42587500 -0.0195012 21.301 62.4325 21.301 -6.61863 12.2904 62.4325 12.2904 12.5323 GPRESSAVG: 42587500 -1.7044 22.7638 60.2902 21.4303 -4.7601 10.6504 62.2085 11.2199 9.94397 TIMING: 42587500 CPU: 36166.5, 0.00918829/step Wall: 36166.5, 0.00918829/step, 18.9189 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42587500 1926.9185 10436.4522 6875.4174 78.5951 -81158.2126 360.3272 0.0000 0.0000 24463.9667 -37016.5354 310.8913 -61480.5022 -36831.5997 311.3644 -275.4929 -265.3266 350904.9847 1.9647 1.1598 PRESSURE: 42588000 15.8813 -259.796 -23.2268 -259.796 -282.118 205.839 -23.2268 205.839 -425.787 GPRESSURE: 42588000 95.345 -127.088 -123.954 -132.524 -220.02 335.11 -202.024 30.7897 -547.99 PRESSAVG: 42588000 -26.9377 50.6073 34.8572 50.6073 57.2511 71.8453 34.8572 71.8453 -30.5357 GPRESSAVG: 42588000 -26.5059 50.2883 34.6374 50.3078 56.2907 70.4535 34.1572 70.2856 -30.3927 TIMING: 42588000 CPU: 36171.1, 0.00925535/step Wall: 36171.1, 0.00925535/step, 19.0557 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42588000 1918.8594 10503.0390 6862.9562 98.0630 -81563.7148 714.6367 0.0000 0.0000 24202.3197 -37263.8409 307.5662 -61466.1605 -37090.8673 309.9865 -230.6748 -224.2216 350298.4948 -0.0741 -0.2026 LDB: ============= START OF LOAD BALANCING ============== 36174.5 LDB: ============== END OF LOAD BALANCING =============== 36174.5 LDB: =============== DONE WITH MIGRATION ================ 36174.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36174.9 LDB: Largest compute 3083 load 0.043842 is 13.3% of average load 0.329686 LDB: Average compute 0.011228 is 3.4% of average load 0.329686 LDB: TIME 36174.9 LOAD: AVG 0.329686 MAX 0.353486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36174.9 LOAD: AVG 0.329686 MAX 0.353486 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36174.9 LOAD: AVG 0.329686 MAX 0.346589 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36174.9 LDB: =============== DONE WITH MIGRATION ================ 36174.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42588500 530.743 201.379 -62.2558 201.379 126.044 -77.6299 -62.2558 -77.6299 -541.573 GPRESSURE: 42588500 570.161 -120.718 -21.0901 54.3495 98.0338 -58.0121 -42.111 -49.3076 -552.574 PRESSAVG: 42588500 66.6653 -54.0438 -11.7789 -54.0438 -21.6974 -5.95962 -11.7789 -5.95962 7.58441 GPRESSAVG: 42588500 65.7125 -55.3214 -11.7655 -52.529 -22.4423 -3.7782 -10.4403 -6.03335 9.34058 TIMING: 42588500 CPU: 36175.8, 0.00927925/step Wall: 36175.8, 0.00927925/step, 19.1036 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42588500 1934.2204 10416.4721 6888.7399 86.5655 -81209.9700 468.3085 0.0000 0.0000 24467.5682 -36948.0954 310.9370 -61415.6636 -36773.4135 310.0871 38.4048 38.5402 348916.6702 17.5174 17.5369 PRESSURE: 42589000 -279.961 -219.16 498.274 -219.16 309.388 99.505 498.274 99.505 446.691 GPRESSURE: 42589000 -74.6767 -230.078 387.138 -183.477 295.703 139.269 423.995 29.241 279.663 PRESSAVG: 42589000 -4.45901 14.2826 -11.1229 14.2826 -47.1103 -11.6248 -11.1229 -11.6248 18.1329 GPRESSAVG: 42589000 -3.50229 16.5197 -9.66261 15.968 -48.5065 -13.0265 -10.6976 -10.5247 17.7896 TIMING: 42589000 CPU: 36180.4, 0.00924524/step Wall: 36180.4, 0.00924524/step, 19.0324 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42589000 1945.1858 10413.3691 6887.0438 85.7211 -81543.3216 571.6088 0.0000 0.0000 24293.0958 -37347.2973 308.7198 -61640.3931 -37176.7699 309.4613 158.7061 166.8964 348617.2815 -11.1455 -11.4064 PRESSURE: 42589500 382.214 -34.9689 38.8603 -34.9689 226.422 -370.108 38.8603 -370.108 459.398 GPRESSURE: 42589500 377.529 46.4492 120.902 79.3448 473.166 -193.931 28.6373 -387.808 208.475 PRESSAVG: 42589500 83.0092 38.0282 13.1325 38.0282 -21.5106 15.5647 13.1325 15.5647 -14.9985 GPRESSAVG: 42589500 83.3286 38.3838 12.3157 37.0044 -20.9691 16.4411 12.8262 17.1947 -13.4983 TIMING: 42589500 CPU: 36185, 0.009256/step Wall: 36185, 0.009256/step, 19.0532 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42589500 1885.5255 10496.9822 6848.1404 89.5840 -81439.6619 646.1229 0.0000 0.0000 24391.1873 -37082.1195 309.9664 -61473.3068 -36900.5089 309.3114 356.0111 353.0566 348784.6712 15.5000 16.2871 LDB: ============= START OF LOAD BALANCING ============== 36189.3 LDB: ============== END OF LOAD BALANCING =============== 36189.3 LDB: =============== DONE WITH MIGRATION ================ 36189.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36189.7 LDB: Largest compute 3084 load 0.044137 is 13.4% of average load 0.328265 LDB: Average compute 0.011211 is 3.4% of average load 0.328265 LDB: TIME 36189.7 LOAD: AVG 0.328265 MAX 0.349318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36189.7 LOAD: AVG 0.328265 MAX 0.349318 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36189.7 LOAD: AVG 0.328265 MAX 0.346076 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36189.7 LDB: =============== DONE WITH MIGRATION ================ 36189.7 Info: useSync: 1 useProxySync: 0 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 105.431 -30.3902 184.11 -30.3902 621.127 -75.5073 184.11 -75.5073 498.857 GPRESSURE: 42590000 239.7 -45.5755 260.615 -29.8911 563.374 66.4591 106.669 -194.468 407.998 PRESSAVG: 42590000 -0.38628 14.8978 58.5525 14.8978 -60.7843 -42.7209 58.5525 -42.7209 -16.9782 GPRESSAVG: 42590000 0.719294 13.8655 59.6654 15.2386 -61.4549 -42.0741 56.6295 -43.4283 -16.2034 TIMING: 42590000 CPU: 36189.7, 0.00936066/step Wall: 36189.7, 0.00936066/step, 19.2674 hours remaining, 3901.394531 MB of memory 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 1856.1458 10336.9439 6863.0045 76.6674 -81330.3173 671.9016 0.0000 0.0000 24418.0687 -37107.5853 310.3080 -61525.6540 -36929.8946 311.0281 408.4719 403.6905 350802.8182 -26.0496 -25.6463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42590000 PRESSURE: 42590500 -15.3484 -126.782 96.8241 -126.782 60.4559 -178.508 96.8241 -178.508 -141.971 GPRESSURE: 42590500 -5.73649 -227.584 180.665 -25.0673 -35.5349 -81.5507 -76.4922 -69.8936 -85.891 PRESSAVG: 42590500 -56.0033 35.1778 -22.6727 35.1778 9.74501 -38.1302 -22.6727 -38.1302 4.31709 GPRESSAVG: 42590500 -56.5333 34.5169 -23.6156 34.4226 10.4525 -38.9972 -22.7658 -36.1543 5.49044 TIMING: 42590500 CPU: 36194.3, 0.00928474/step Wall: 36194.3, 0.00928474/step, 19.1098 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42590500 1902.7068 10442.8492 6882.3747 97.0264 -81370.7381 630.0235 0.0000 0.0000 24601.2918 -36814.4657 312.6364 -61415.7575 -36638.6088 310.5091 -32.2877 -42.3875 351035.1178 -13.9804 -13.5301 PRESSURE: 42591000 -89.0393 52.2029 -89.9554 52.2029 -72.9339 176.603 -89.9554 176.603 60.2665 GPRESSURE: 42591000 -187.652 147.44 -100.829 -94.5829 18.0877 258.671 -29.7379 121.018 53.7072 PRESSAVG: 42591000 -10.2363 30.8191 -3.73722 30.8191 24.9016 26.7943 -3.73722 26.7943 -0.933561 GPRESSAVG: 42591000 -8.99287 31.2125 -3.87398 31.3154 24.9915 26.7582 -4.41992 24.5301 -2.7714 TIMING: 42591000 CPU: 36199, 0.00934702/step Wall: 36199, 0.00934702/step, 19.2367 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42591000 1921.5349 10582.3485 6897.8721 92.5845 -81600.9922 720.7271 0.0000 0.0000 24398.9016 -36987.0234 310.0644 -61385.9250 -36823.0092 311.0752 -33.9022 -38.6189 351522.3741 4.5773 4.4091 LDB: ============= START OF LOAD BALANCING ============== 36204.3 LDB: ============== END OF LOAD BALANCING =============== 36204.3 LDB: =============== DONE WITH MIGRATION ================ 36204.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36204.6 LDB: Largest compute 3084 load 0.043227 is 13.2% of average load 0.328500 LDB: Average compute 0.011213 is 3.4% of average load 0.328500 LDB: TIME 36204.7 LOAD: AVG 0.3285 MAX 0.35138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36204.7 LOAD: AVG 0.3285 MAX 0.35138 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36204.7 LOAD: AVG 0.3285 MAX 0.346207 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36204.7 LDB: =============== DONE WITH MIGRATION ================ 36204.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42591500 31.9836 75.3933 151.372 75.3933 -412.533 -396.453 151.372 -396.453 -10.2818 GPRESSURE: 42591500 -5.31046 -41.2214 -53.3486 55.4978 -486.271 -374.156 353.151 -485.974 98.6645 PRESSAVG: 42591500 -1.01672 8.16203 39.177 8.16203 33.1127 -82.2178 39.177 -82.2178 -16.9619 GPRESSAVG: 42591500 -1.57432 9.29137 37.1275 6.93248 34.1596 -83.4248 38.3476 -82.1866 -16.375 TIMING: 42591500 CPU: 36203.7, 0.0093262/step Wall: 36203.7, 0.0093262/step, 19.1926 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42591500 1990.3743 10599.7454 6824.3322 83.0083 -81669.8444 762.4242 0.0000 0.0000 24265.8139 -37144.1460 308.3731 -61409.9599 -36965.6131 310.1185 -130.2770 -130.9724 350973.8230 5.0447 5.4034 PRESSURE: 42592000 -473.783 217.19 288.311 217.19 53.4194 369.001 288.311 369.001 64.8298 GPRESSURE: 42592000 -326.685 138.047 307.724 230.027 176.166 318.572 417.428 363.294 -53.6439 PRESSAVG: 42592000 -45.2444 5.05806 -24.7106 5.05806 30.6402 -9.72077 -24.7106 -9.72077 -2.51279 GPRESSAVG: 42592000 -44.0127 5.32508 -25.6179 3.69193 29.3588 -9.455 -25.3714 -8.80935 -4.64928 TIMING: 42592000 CPU: 36208.3, 0.00926118/step Wall: 36208.3, 0.00926118/step, 19.0575 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42592000 1933.0679 10519.9997 6884.7975 84.2444 -81391.5902 500.4702 0.0000 0.0000 24490.4430 -36978.5675 311.2277 -61469.0104 -36797.7224 310.3758 -118.5113 -68.0545 349902.3280 -5.7057 -6.4344 PRESSURE: 42592500 331.212 71.5003 81.9727 71.5003 -130.771 -397.703 81.9727 -397.703 185.693 GPRESSURE: 42592500 328.22 141.626 -30.1314 28.7833 -121.893 -386.428 -83.5981 -252.47 284.347 PRESSAVG: 42592500 49.5382 -25.2918 25.0362 -25.2918 28.4495 -87.4688 25.0362 -87.4688 -26.5757 GPRESSAVG: 42592500 48.4831 -28.4162 24.4429 -24.9688 29.9152 -86.897 27.6029 -87.7698 -24.5935 TIMING: 42592500 CPU: 36213, 0.00933147/step Wall: 36213, 0.00933147/step, 19.2008 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42592500 1950.8000 10431.1778 6834.9876 87.1476 -81469.6553 605.3248 0.0000 0.0000 24420.5720 -37139.6456 310.3398 -61560.2176 -36961.4744 310.6081 128.7112 163.5579 348981.5235 17.1374 17.9349 LDB: ============= START OF LOAD BALANCING ============== 36219.1 LDB: ============== END OF LOAD BALANCING =============== 36219.1 LDB: =============== DONE WITH MIGRATION ================ 36219.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36219.5 LDB: Largest compute 3084 load 0.042485 is 12.9% of average load 0.329521 LDB: Average compute 0.011232 is 3.4% of average load 0.329521 LDB: TIME 36219.5 LOAD: AVG 0.329521 MAX 0.350975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36219.5 LOAD: AVG 0.329521 MAX 0.350975 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36219.5 LOAD: AVG 0.329521 MAX 0.347171 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36219.5 LDB: =============== DONE WITH MIGRATION ================ 36219.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42593000 12.6213 -195.337 -59.1946 -195.337 -18.9286 -115.051 -59.1946 -115.051 -83.0208 GPRESSURE: 42593000 40.2112 -11.0456 -151.599 -111.133 -17.5771 -304.434 -96.3016 -237.702 4.8648 PRESSAVG: 42593000 56.3104 13.4016 -15.6315 13.4016 -14.4869 8.69561 -15.6315 8.69561 4.393 GPRESSAVG: 42593000 56.8801 13.0166 -14.5136 14.5009 -14.4995 7.53607 -14.3444 7.33082 5.5666 TIMING: 42593000 CPU: 36217.6, 0.00929162/step Wall: 36217.6, 0.00929162/step, 19.1175 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42593000 1943.5732 10426.4811 6888.1475 83.8150 -81585.3035 640.1288 0.0000 0.0000 24353.6859 -37249.4720 309.4898 -61603.1579 -37077.7595 310.6158 -29.7760 9.1663 350661.7972 15.4055 15.9824 PRESSURE: 42593500 19.3254 161.383 -291.321 161.383 -157.345 -303.039 -291.321 -303.039 312.902 GPRESSURE: 42593500 135.08 87.4469 -292.624 126.564 -141.707 -362.251 -515.593 -363.302 239.56 PRESSAVG: 42593500 12.0456 40.5703 -6.80791 40.5703 -19.3374 8.09854 -6.80791 8.09854 2.85812 GPRESSAVG: 42593500 12.0962 40.8649 -6.79619 40.9064 -18.0023 8.53091 -8.99036 7.98685 3.4207 TIMING: 42593500 CPU: 36222.2, 0.00922751/step Wall: 36222.2, 0.00922751/step, 18.9843 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42593500 1915.7901 10410.1914 6872.0187 84.3753 -81659.2854 499.9600 0.0000 0.0000 24442.0579 -37434.8919 310.6129 -61876.9498 -37256.8082 309.7957 58.2940 77.6446 348682.5769 -1.4779 -0.8285 PRESSURE: 42594000 580.191 245.659 178.71 245.659 66.33 189.067 178.71 189.067 -46.2689 GPRESSURE: 42594000 593.38 151.089 151.159 300.021 12.8909 154.375 126.538 15.3413 -3.29853 PRESSAVG: 42594000 -60.2273 -13.9113 -19.6234 -13.9113 66.7353 -36.8964 -19.6234 -36.8964 -15.9981 GPRESSAVG: 42594000 -59.6508 -14.7387 -22.0097 -12.9105 66.4226 -36.7193 -20.2965 -35.2714 -14.6163 TIMING: 42594000 CPU: 36226.9, 0.00927293/step Wall: 36226.9, 0.00927293/step, 19.0765 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42594000 1853.3339 10376.3971 6887.9523 85.3654 -81487.2927 576.9186 0.0000 0.0000 24377.7805 -37329.5449 309.7960 -61707.3254 -37147.4279 308.8997 200.0842 200.9907 350072.7718 -3.1634 -2.6148 PRESSURE: 42594500 106.294 -6.89742 -193.509 -6.89742 -164.774 -66.0551 -193.509 -66.0551 325.144 GPRESSURE: 42594500 62.3326 94.9497 -222.718 -123.064 -54.1389 -27.1079 -142.354 -246.495 309.705 PRESSAVG: 42594500 15.3219 25.029 -6.74363 25.029 35.3697 -32.9058 -6.74363 -32.9058 6.83976 GPRESSAVG: 42594500 14.4325 26.7253 -6.40383 26.2216 35.0914 -34.9233 -5.35573 -32.6341 6.60984 TIMING: 42594500 CPU: 36231.5, 0.00924534/step Wall: 36231.5, 0.00924534/step, 19.0184 hours remaining, 3901.394531 MB of memory in use. ENERGY: 42594500 1940.4933 10458.0705 6887.1863 110.9535 -81326.9875 594.7829 0.0000 0.0000 24380.2615 -36955.2394 309.8275 -61335.5009 -36783.6067 309.6023 88.8878 105.9663 348912.2812 19.1771 18.7112 LDB: ============= START OF LOAD BALANCING ============== 36233.9 LDB: ============== END OF LOAD BALANCING =============== 36233.9 LDB: =============== DONE WITH MIGRATION ================ 36234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36234.3 LDB: Largest compute 3084 load 0.045104 is 13.7% of average load 0.330005 LDB: Average compute 0.011257 is 3.4% of average load 0.330005 LDB: TIME 36234.3 LOAD: AVG 0.330005 MAX 0.355622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.39 MB LDB: TIME 36234.3 LOAD: AVG 0.330005 MAX 0.355622 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: TIME 36234.3 LOAD: AVG 0.330005 MAX 0.347797 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.39 MB LDB: ============== END OF LOAD BALANCING =============== 36234.3 LDB: =============== DONE WITH MIGRATION ================ 36234.3 Info: useSync: 1 useProxySync: 0 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 225.288 2.93856 19.1654 2.93856 204.976 -49.2184 19.1654 -49.2184 -76.9658 GPRESSURE: 42595000 323.112 101.004 215.605 27.0765 245.327 -128.309 -31.6698 116.608 -159.961 PRESSAVG: 42595000 41.7746 22.1509 -8.43884 22.1509 -31.7488 9.18811 -8.43884 9.18811 -16.2453 GPRESSAVG: 42595000 41.1172 20.2723 -7.57577 18.5662 -32.418 9.97769 -9.60881 7.34213 -14.1477 TIMING: 42595000 CPU: 36236.2, 0.00934642/step Wall: 36236.2, 0.00934642/step, 19.2251 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42595000 1882.1992 10410.8786 6872.7206 94.0553 -81410.8971 666.8312 0.0000 0.0000 24431.5757 -37052.6366 310.4796 -61484.2122 -36876.8323 310.5360 117.7660 136.1595 349354.1182 -2.0731 -1.8162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42595000 PRESSURE: 42595500 221.964 27.091 -190.678 27.091 -112.769 -96.4938 -190.678 -96.4938 353.072 GPRESSURE: 42595500 93.6566 184.154 25.0539 14.9368 -41.0895 -60.5215 -29.717 -254.587 394.596 PRESSAVG: 42595500 26.8831 19.1669 -69.1414 19.1669 -13.0339 -7.93911 -69.1414 -7.93911 -12.7482 GPRESSAVG: 42595500 27.3022 21.112 -68.6849 21.49 -15.6167 -7.57074 -70.1271 -5.85869 -13.4949 TIMING: 42595500 CPU: 36240.8, 0.00922668/step Wall: 36240.8, 0.00922668/step, 18.9775 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42595500 1906.5446 10487.4491 6910.1326 92.1838 -81974.2874 696.9623 0.0000 0.0000 24614.1874 -37266.8276 312.8003 -61881.0150 -37086.7042 310.3769 154.0892 149.0543 350039.5249 0.3670 -0.6031 PRESSURE: 42596000 -397.852 -92.8626 -59.3411 -92.8626 276.137 -254.198 -59.3411 -254.198 123.839 GPRESSURE: 42596000 -249.625 -152.29 48.2368 -48.6661 241.621 -347.219 -2.14898 -123.136 155.615 PRESSAVG: 42596000 9.83738 -1.30142 -42.6915 -1.30142 -2.85494 56.686 -42.6915 56.686 1.34769 GPRESSAVG: 42596000 8.72342 -1.01356 -44.4122 -4.39318 0.163781 57.197 -41.8836 56.432 3.14398 TIMING: 42596000 CPU: 36245.4, 0.00930238/step Wall: 36245.4, 0.00930238/step, 19.1319 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42596000 1909.6400 10433.4487 6889.0814 87.9241 -81713.0901 643.8874 0.0000 0.0000 24586.2543 -37162.8542 312.4453 -61749.1084 -36984.4198 309.3821 0.7079 49.2037 349882.2817 2.7767 4.0104 LDB: ============= START OF LOAD BALANCING ============== 36248.8 LDB: ============== END OF LOAD BALANCING =============== 36248.8 LDB: =============== DONE WITH MIGRATION ================ 36248.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36249.2 LDB: Largest compute 3083 load 0.044235 is 13.4% of average load 0.329209 LDB: Average compute 0.011265 is 3.4% of average load 0.329209 LDB: TIME 36249.2 LOAD: AVG 0.329209 MAX 0.352613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36249.2 LOAD: AVG 0.329209 MAX 0.352613 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36249.2 LOAD: AVG 0.329209 MAX 0.346923 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36249.2 LDB: =============== DONE WITH MIGRATION ================ 36249.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42596500 -368.703 -205.58 -354.888 -205.58 -160.161 -187.467 -354.888 -187.467 1.16855 GPRESSURE: 42596500 -270.568 -11.0335 -215.194 28.2253 -121.115 30.5315 -261.016 -16.0708 -95.3739 PRESSAVG: 42596500 15.6843 -60.3226 -6.23765 -60.3226 73.0426 12.4987 -6.23765 12.4987 27.5534 GPRESSAVG: 42596500 14.4225 -61.1685 -4.84612 -61.5901 74.5274 13.8478 -7.77648 15.6573 26.5976 TIMING: 42596500 CPU: 36250.1, 0.00931138/step Wall: 36250.1, 0.00931138/step, 19.1491 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42596500 1914.2153 10424.9041 6838.1217 91.7749 -81440.3447 461.2019 0.0000 0.0000 24393.9559 -37316.1709 310.0016 -61710.1268 -37136.6753 310.7806 -175.8984 -162.3525 349882.3954 38.7601 38.5159 PRESSURE: 42597000 -592.698 -78.8385 124.257 -78.8385 -415.417 -107.895 124.257 -107.895 725.908 GPRESSURE: 42597000 -492.078 -85.5769 82.2218 -82.0541 -443.958 29.9459 85.7105 -199.554 619.476 PRESSAVG: 42597000 -22.77 -22.5742 13.0682 -22.5742 11.4686 -4.10391 13.0682 -4.10391 27.0186 GPRESSAVG: 42597000 -21.9508 -23.4981 10.9678 -22.7915 10.795 -1.19532 15.7201 -4.70917 26.1052 TIMING: 42597000 CPU: 36254.7, 0.00924626/step Wall: 36254.7, 0.00924626/step, 19.0139 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42597000 1949.3060 10453.0649 6857.5199 70.0980 -81644.4829 610.7938 0.0000 0.0000 24590.2033 -37113.4970 312.4955 -61703.7003 -36929.4325 310.3937 -94.0689 -105.5198 349560.2821 5.2391 4.9831 PRESSURE: 42597500 64.4488 -147.657 -78.4362 -147.657 450.597 141.213 -78.4362 141.213 -80.9483 GPRESSURE: 42597500 77.1014 -104.438 -80.6341 -256.021 501.325 -6.75591 -153.238 304.399 -50.4601 PRESSAVG: 42597500 -44.1694 -54.8056 -3.24575 -54.8056 -1.00192 1.65249 -3.24575 1.65249 -7.65846 GPRESSAVG: 42597500 -45.0695 -57.1909 -2.65011 -52.9299 -1.76033 -0.935971 -2.63685 2.11002 -7.47765 TIMING: 42597500 CPU: 36259.3, 0.00923464/step Wall: 36259.3, 0.00923464/step, 18.9887 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42597500 1917.9748 10539.7809 6845.1631 101.0892 -81267.7670 569.0869 0.0000 0.0000 24343.6515 -36951.0208 309.3623 -61294.6722 -36767.3559 310.7716 144.6990 175.9887 349506.7454 -17.6099 -18.1025 LDB: ============= START OF LOAD BALANCING ============== 36263.6 LDB: ============== END OF LOAD BALANCING =============== 36263.6 LDB: =============== DONE WITH MIGRATION ================ 36263.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36264 LDB: Largest compute 3083 load 0.041382 is 12.5% of average load 0.330784 LDB: Average compute 0.011242 is 3.4% of average load 0.330784 LDB: TIME 36264 LOAD: AVG 0.330784 MAX 0.358127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36264 LOAD: AVG 0.330784 MAX 0.358127 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36264 LOAD: AVG 0.330784 MAX 0.348439 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36264 LDB: =============== DONE WITH MIGRATION ================ 36264 Info: useSync: 1 useProxySync: 0 PRESSURE: 42598000 99.0253 19.7877 165.419 19.7877 -338.782 256.649 165.419 256.649 211.007 GPRESSURE: 42598000 196.81 -21.6516 215.281 -35.3229 -323.602 191.037 30.4782 269.909 141.5 PRESSAVG: 42598000 11.4309 -54.9041 25.9863 -54.9041 67.1261 12.9801 25.9863 12.9801 43.7778 GPRESSAVG: 42598000 10.5936 -54.1495 27.1454 -54.2786 69.1204 13.513 24.6768 10.2092 44.5321 TIMING: 42598000 CPU: 36263.9, 0.00923872/step Wall: 36263.9, 0.00923872/step, 18.9958 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42598000 1926.1440 10445.0561 6916.4404 88.7903 -81155.9201 588.6493 0.0000 0.0000 24383.9824 -36806.8577 309.8748 -61190.8400 -36632.0171 310.8092 -9.5834 4.9026 349666.0434 40.7783 41.4153 PRESSURE: 42598500 -533.917 369.54 293.073 369.54 189.446 -74.0427 293.073 -74.0427 183.918 GPRESSURE: 42598500 -383.325 345.509 369.388 375.608 152.717 49.0338 214.438 -62.4933 134.42 PRESSAVG: 42598500 25.1858 -34.3326 -39.3393 -34.3326 -20.4441 -7.90047 -39.3393 -7.90047 -19.043 GPRESSAVG: 42598500 24.4493 -35.2944 -39.0633 -31.8368 -21.0693 -8.00521 -37.2228 -7.28109 -18.1112 TIMING: 42598500 CPU: 36268.6, 0.00923083/step Wall: 36268.6, 0.00923083/step, 18.9783 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42598500 1895.6019 10502.7361 6897.1134 93.7142 -81307.0406 681.7677 0.0000 0.0000 24404.3921 -36831.7152 310.1342 -61236.1072 -36656.8007 311.8626 -53.5175 -32.0626 350200.5275 -4.7671 -4.9104 PRESSURE: 42599000 528.603 67.9703 46.038 67.9703 396.585 221.491 46.038 221.491 1.694 GPRESSURE: 42599000 661.781 64.1587 131.014 -32.6379 337.397 6.32859 119.961 286.154 -22.5153 PRESSAVG: 42599000 55.222 -51.6055 -66.2412 -51.6055 -97.4398 29.3318 -66.2412 29.3318 -22.9859 GPRESSAVG: 42599000 53.9396 -51.5817 -65.1846 -52.6468 -96.5832 28.2165 -65.0061 30.021 -23.3732 TIMING: 42599000 CPU: 36273.2, 0.00924079/step Wall: 36273.2, 0.00924079/step, 18.9975 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42599000 1921.8232 10404.3498 6852.3575 94.7786 -81664.6025 932.3679 0.0000 0.0000 24508.3654 -36950.5602 311.4555 -61458.9256 -36780.6439 310.9447 308.9606 325.5543 349273.0593 -21.7346 -22.0056 LDB: ============= START OF LOAD BALANCING ============== 36278.4 LDB: ============== END OF LOAD BALANCING =============== 36278.4 LDB: =============== DONE WITH MIGRATION ================ 36278.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36278.8 LDB: Largest compute 1040 load 0.044661 is 13.5% of average load 0.329623 LDB: Average compute 0.011224 is 3.4% of average load 0.329623 LDB: TIME 36278.8 LOAD: AVG 0.329623 MAX 0.347507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36278.8 LOAD: AVG 0.329623 MAX 0.347507 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36278.8 LOAD: AVG 0.329623 MAX 0.347507 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36278.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36278.8 PRESSURE: 42599500 -398.914 -6.10308 -266.036 -6.10308 -689.693 115.084 -266.036 115.084 308.793 GPRESSURE: 42599500 -401.158 170.935 -256.815 39.5668 -579.726 171.501 -126.68 -26.8599 268.748 PRESSAVG: 42599500 -1.6157 -35.7637 7.57549 -35.7637 -28.3354 -48.6291 7.57549 -48.6291 -2.42075 GPRESSAVG: 42599500 0.392928 -34.7041 8.17368 -35.6238 -28.5434 -47.1107 7.66626 -50.1366 -1.35126 TIMING: 42599500 CPU: 36277.8, 0.00925326/step Wall: 36277.8, 0.00925325/step, 19.0219 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42599500 1996.6612 10363.1430 6867.9241 87.1067 -81397.0230 537.3453 0.0000 0.0000 24275.0286 -37269.8140 308.4902 -61544.8426 -37097.0320 310.1303 -259.9378 -237.3787 350764.2920 -10.7906 -9.8339 PRESSURE: 42600000 53.1193 -185.706 42.8232 -185.706 -56.8029 -297.899 42.8232 -297.899 277.191 GPRESSURE: 42600000 145.066 -221.774 -7.1086 -157.552 -29.6751 -373.052 33.8028 -290.785 215.133 PRESSAVG: 42600000 12.7377 21.0933 2.1839 21.0933 -63.9986 -54.0385 2.1839 -54.0385 24.7507 GPRESSAVG: 42600000 10.1129 20.8115 0.999405 23.048 -64.9678 -56.6481 2.34743 -54.802 24.5825 TIMING: 42600000 CPU: 36282.4, 0.00921745/step Wall: 36282.4, 0.00921745/step, 18.947 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42600000 1907.9518 10490.4491 6902.5197 86.7531 -81603.8261 772.3674 0.0000 0.0000 24463.9236 -36979.8614 310.8907 -61443.7850 -36801.1842 309.9219 91.1690 110.1746 350764.7449 -8.8367 -10.0908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42600000 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: 42600500 16.814 113.308 -326.216 113.308 -65.3459 -207.899 -326.216 -207.899 -624.77 GPRESSURE: 42600500 165.477 116.553 -278.343 90.4141 -191.004 -192.982 -229.263 -154.332 -576.51 PRESSAVG: 42600500 28.4343 -44.292 50.2909 -44.292 -15.4915 11.7593 50.2909 11.7593 16.3464 GPRESSAVG: 42600500 29.1339 -44.64 48.9914 -45.3307 -15.5585 12.3446 48.1196 12.2772 15.9763 TIMING: 42600500 CPU: 36287.1, 0.00933095/step Wall: 36287.1, 0.00933095/step, 19.179 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42600500 1872.9701 10447.8227 6843.5878 89.2846 -81055.6341 465.1085 0.0000 0.0000 24493.7556 -36843.1046 311.2698 -61336.8603 -36664.5980 310.8228 -224.4341 -200.6790 350785.5419 9.7631 9.8506 LDB: ============= START OF LOAD BALANCING ============== 36293.2 LDB: ============== END OF LOAD BALANCING =============== 36293.2 LDB: =============== DONE WITH MIGRATION ================ 36293.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36293.6 LDB: Largest compute 454 load 0.042791 is 12.9% of average load 0.330665 LDB: Average compute 0.011260 is 3.4% of average load 0.330665 LDB: TIME 36293.6 LOAD: AVG 0.330665 MAX 0.354536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36293.6 LOAD: AVG 0.330665 MAX 0.354536 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36293.6 LOAD: AVG 0.330665 MAX 0.348021 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36293.6 LDB: =============== DONE WITH MIGRATION ================ 36293.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42601000 -35.6101 -123.355 103.995 -123.355 5.8773 44.5424 103.995 44.5424 -76.207 GPRESSURE: 42601000 -34.2422 -122.712 188.18 -124.404 65.8612 -18.742 -36.6989 -213.031 -77.5804 PRESSAVG: 42601000 35.4207 6.75011 11.6346 6.75011 -32.6765 -19.256 11.6346 -19.256 7.13969 GPRESSAVG: 42601000 34.9478 7.42736 13.3232 8.44976 -32.8412 -20.1272 11.216 -20.8471 6.28317 TIMING: 42601000 CPU: 36291.7, 0.00928944/step Wall: 36291.7, 0.00928945/step, 19.0924 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42601000 1929.2026 10583.0049 6969.4423 81.6878 -81197.2620 498.4084 0.0000 0.0000 24613.8125 -36521.7034 312.7955 -61135.5159 -36339.8831 312.2434 -35.3132 -15.3204 350653.0707 3.2946 2.7966 PRESSURE: 42601500 73.2939 127.948 -263.025 127.948 216.452 -147.552 -263.025 -147.552 133.91 GPRESSURE: 42601500 127.834 56.9979 -366.895 106.396 337.625 35.8983 -97.9103 -72.3316 97.3038 PRESSAVG: 42601500 -1.24748 -10.7555 74.9128 -10.7555 -31.1441 23.0246 74.9128 23.0246 -17.0071 GPRESSAVG: 42601500 -2.19368 -13.1848 75.2307 -11.9235 -30.1099 23.5678 73.2763 24.0015 -16.4444 TIMING: 42601500 CPU: 36296.4, 0.00927612/step Wall: 36296.4, 0.00927612/step, 19.0637 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42601500 1825.2451 10561.4548 6912.8947 96.9097 -81680.6923 857.1843 0.0000 0.0000 24572.9987 -36854.0049 312.2769 -61427.0036 -36664.1408 311.8882 141.2185 187.5877 349856.2442 -16.4663 -16.2493 PRESSURE: 42602000 134.562 4.62957 80.7825 4.62957 -524.334 72.4255 80.7825 72.4255 550.679 GPRESSURE: 42602000 319.36 -19.4199 -183.757 41.0549 -505.5 31.3809 17.2022 -264.07 460.704 PRESSAVG: 42602000 81.5152 32.0225 48.3731 32.0225 -52.1394 28.4811 48.3731 28.4811 -22.454 GPRESSAVG: 42602000 83.0934 31.7909 47.7345 32.9565 -52.0579 28.5842 49.7389 27.2239 -24.5649 TIMING: 42602000 CPU: 36301, 0.00930208/step Wall: 36301, 0.00930209/step, 19.1158 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42602000 1926.2001 10460.6410 6929.6435 85.7425 -81173.0390 531.8787 0.0000 0.0000 24648.8833 -36590.0499 313.2412 -61238.9332 -36419.8441 311.8494 53.6360 91.5215 351229.3142 2.3073 2.1569 PRESSURE: 42602500 104.092 106.802 282.296 106.802 243.489 152.926 282.296 152.926 364.506 GPRESSURE: 42602500 160.929 -35.7273 195.129 -27.9545 263.738 229.998 186.104 -53.746 400.866 PRESSAVG: 42602500 3.38294 -22.4361 -30.5494 -22.4361 -1.12298 1.37374 -30.5494 1.37374 34.2717 GPRESSAVG: 42602500 3.26368 -22.3992 -30.9241 -20.7298 -0.0244509 1.81414 -29.4189 -0.209456 36.0667 TIMING: 42602500 CPU: 36305.6, 0.00927249/step Wall: 36305.6, 0.00927249/step, 19.0537 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42602500 1947.8576 10460.9890 6918.7520 90.6740 -81167.6939 609.1027 0.0000 0.0000 24299.4278 -36840.8907 308.8003 -61140.3185 -36666.3105 312.3256 237.3623 275.1777 350751.6316 12.1772 13.1020 LDB: ============= START OF LOAD BALANCING ============== 36308.1 LDB: ============== END OF LOAD BALANCING =============== 36308.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36308.1 LDB: ============= START OF LOAD BALANCING ============== 36308.5 LDB: Largest compute 3084 load 0.043411 is 13.2% of average load 0.330075 LDB: Average compute 0.011268 is 3.4% of average load 0.330075 LDB: TIME 36308.5 LOAD: AVG 0.330075 MAX 0.358703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36308.5 LOAD: AVG 0.330075 MAX 0.358703 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36308.5 LOAD: AVG 0.330075 MAX 0.347676 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36308.5 LDB: =============== DONE WITH MIGRATION ================ 36308.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42603000 -4.57337 51.6366 -327.231 51.6366 118.772 -14.1026 -327.231 -14.1026 -24.8047 GPRESSURE: 42603000 25.3169 -1.74066 -326.015 -55.6683 107.563 182.513 -302.025 -46.9745 108.018 PRESSAVG: 42603000 17.081 -8.57549 -35.8823 -8.57549 10.0221 -76.8253 -35.8823 -76.8253 -9.00528 GPRESSAVG: 42603000 16.9393 -8.61898 -34.7843 -7.86362 11.3573 -77.1556 -36.2933 -77.0703 -9.0759 TIMING: 42603000 CPU: 36310.3, 0.00924478/step Wall: 36310.3, 0.00924478/step, 18.9955 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42603000 1918.0567 10468.0916 6837.1213 103.8800 -81564.4683 779.1457 0.0000 0.0000 24244.1195 -37214.0536 308.0974 -61458.1730 -37045.4434 309.7668 29.7980 80.2993 349181.2622 6.0326 6.4069 PRESSURE: 42603500 -430.418 -211.435 -92.6775 -211.435 470.191 356.061 -92.6775 356.061 -527.82 GPRESSURE: 42603500 -337.197 -348.129 -54.7049 -352.635 433.262 349.138 -83.5302 200.328 -563.382 PRESSAVG: 42603500 -6.88367 34.2376 -51.0827 34.2376 0.745722 -27.4536 -51.0827 -27.4536 15.6588 GPRESSAVG: 42603500 -6.4143 33.2291 -50.6617 33.1642 0.794268 -28.3559 -50.0003 -27.1955 16.0339 TIMING: 42603500 CPU: 36314.9, 0.0092398/step Wall: 36314.9, 0.0092398/step, 18.9839 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42603500 1893.2518 10364.2655 6868.8536 77.9679 -81360.8476 484.1579 0.0000 0.0000 24271.1921 -37401.1588 308.4415 -61672.3509 -37227.5660 309.3996 -162.6824 -155.7725 349101.1569 3.1736 3.4713 PRESSURE: 42604000 -450.389 -10.4606 -94.082 -10.4606 -195.621 122.394 -94.082 122.394 -164.997 GPRESSURE: 42604000 -292.566 -92.6366 -111.305 -112.662 -260.052 183.713 -89.0957 18.1826 -167.453 PRESSAVG: 42604000 -23.0145 -0.245932 7.26033 -0.245932 24.5403 -39.1902 7.26033 -39.1902 0.718955 GPRESSAVG: 42604000 -23.2947 0.695041 7.6275 -0.810029 23.7718 -39.1024 7.47057 -40.5879 2.1099 TIMING: 42604000 CPU: 36319.5, 0.00925464/step Wall: 36319.5, 0.00925464/step, 19.0131 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42604000 1937.6280 10427.0647 6933.1758 92.0999 -81476.3758 669.6712 0.0000 0.0000 24219.0103 -37197.7258 307.7783 -61416.7361 -37025.7439 309.0287 -270.3357 -240.0237 350739.4574 0.7483 0.8623 LDB: ============= START OF LOAD BALANCING ============== 36322.9 LDB: ============== END OF LOAD BALANCING =============== 36322.9 LDB: =============== DONE WITH MIGRATION ================ 36322.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36323.3 LDB: Largest compute 454 load 0.042593 is 12.9% of average load 0.329080 LDB: Average compute 0.011210 is 3.4% of average load 0.329080 LDB: TIME 36323.3 LOAD: AVG 0.32908 MAX 0.357394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36323.3 LOAD: AVG 0.32908 MAX 0.357394 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36323.3 LOAD: AVG 0.32908 MAX 0.346775 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36323.3 LDB: =============== DONE WITH MIGRATION ================ 36323.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42604500 -231.506 -230.202 -11.6014 -230.202 -305.93 -256.921 -11.6014 -256.921 95.7846 GPRESSURE: 42604500 -53.6845 -132.38 107.622 -191.241 -260.871 -126.56 188.199 -382.03 7.58525 PRESSAVG: 42604500 -26.2782 -48.8004 -34.0507 -48.8004 57.4204 -4.15025 -34.0507 -4.15025 20.3726 GPRESSAVG: 42604500 -25.0178 -47.2528 -34.9974 -50.1422 58.1963 -5.39245 -33.3566 -2.35824 22.254 TIMING: 42604500 CPU: 36324.2, 0.0092757/step Wall: 36324.2, 0.0092757/step, 19.0551 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42604500 1895.6987 10413.1269 6874.6056 94.2422 -81405.6565 611.3971 0.0000 0.0000 24296.6420 -37219.9440 308.7649 -61516.5860 -37029.4354 310.3127 -147.2172 -102.3235 351515.8916 17.1716 18.4775 PRESSURE: 42605000 65.5287 -44.6799 224.542 -44.6799 285.118 198.753 224.542 198.753 -107.19 GPRESSURE: 42605000 -1.01675 -70.2656 263.871 71.9841 230.214 180.5 219.959 288.527 62.2856 PRESSAVG: 42605000 13.4918 4.62589 3.04416 4.62589 54.157 -47.6653 3.04416 -47.6653 -27.8112 GPRESSAVG: 42605000 14.6077 6.26055 3.07269 6.21056 53.7498 -48.9555 3.00724 -48.705 -27.2297 TIMING: 42605000 CPU: 36328.8, 0.00924802/step Wall: 36328.8, 0.00924802/step, 18.997 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42605000 1920.4865 10557.9029 6802.6377 70.7950 -81230.4433 349.2154 0.0000 0.0000 24332.1200 -37197.2858 309.2157 -61529.4058 -37029.5084 310.6029 81.1524 97.1611 348847.3269 13.2792 13.7093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42605000 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: 42605500 -653.781 377.776 -1.03738 377.776 -496.857 -294.191 -1.03738 -294.191 328.19 GPRESSURE: 42605500 -575.997 398.989 113.897 189.728 -382.476 -123.463 -107.105 -339.911 233.971 PRESSAVG: 42605500 -6.84899 39.8696 -46.4238 39.8696 -35.5586 -74.2795 -46.4238 -74.2795 -29.1972 GPRESSAVG: 42605500 -9.23348 41.1914 -45.6381 39.2524 -32.3275 -73.2046 -46.0043 -73.1537 -28.3792 TIMING: 42605500 CPU: 36333.4, 0.00931565/step Wall: 36333.4, 0.00931565/step, 19.1346 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42605500 1843.4925 10434.4080 6844.8749 95.8214 -81115.2254 345.1309 0.0000 0.0000 24380.9319 -37170.5658 309.8361 -61551.4976 -37000.4818 309.5259 -274.1493 -241.5005 350481.8805 -23.8682 -23.3134 LDB: ============= START OF LOAD BALANCING ============== 36337.7 LDB: ============== END OF LOAD BALANCING =============== 36337.7 LDB: =============== DONE WITH MIGRATION ================ 36337.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36338.1 LDB: Largest compute 1084 load 0.040498 is 12.3% of average load 0.329945 LDB: Average compute 0.011279 is 3.4% of average load 0.329945 LDB: TIME 36338.1 LOAD: AVG 0.329945 MAX 0.359907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36338.1 LOAD: AVG 0.329945 MAX 0.359907 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36338.1 LOAD: AVG 0.329945 MAX 0.347677 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36338.1 LDB: =============== DONE WITH MIGRATION ================ 36338.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42606000 -7.01251 -198.68 -245.537 -198.68 -453.936 192.569 -245.537 192.569 145.621 GPRESSURE: 42606000 -16.444 -165.193 -250.83 -275.11 -443.96 40.9401 -90.4462 115.797 154.119 PRESSAVG: 42606000 69.6862 20.5035 -7.99502 20.5035 -35.2431 -9.62431 -7.99502 -9.62431 11.5151 GPRESSAVG: 42606000 70.5517 19.7958 -6.05573 19.6204 -35.8914 -10.9093 -6.58871 -8.05598 12.8498 TIMING: 42606000 CPU: 36338.1, 0.00925315/step Wall: 36338.1, 0.00925315/step, 19.0049 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42606000 1859.0463 10349.5023 6879.6602 88.0517 -81343.9002 615.7873 0.0000 0.0000 24424.2674 -37127.5849 310.3868 -61551.8523 -36943.2359 309.5622 -105.1092 -102.0951 350697.1590 15.3194 15.8367 PRESSURE: 42606500 37.6841 -143.131 490.497 -143.131 -73.7423 400.991 490.497 400.991 413.368 GPRESSURE: 42606500 31.7137 -135.742 438.19 -190.779 76.6801 350.261 684.585 403.176 319.405 PRESSAVG: 42606500 119.202 -21.0056 71.2364 -21.0056 -89.7284 8.04807 71.2364 8.04807 -26.954 GPRESSAVG: 42606500 119.681 -21.2206 70.4903 -20.5148 -89.67 10.1378 71.0516 7.91287 -25.3779 TIMING: 42606500 CPU: 36342.7, 0.00923487/step Wall: 36342.7, 0.00923487/step, 18.9661 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42606500 1862.1261 10441.6735 6935.7966 102.6079 -81747.6294 726.5165 0.0000 0.0000 24211.0190 -37467.8899 307.6768 -61678.9089 -37296.2687 309.4228 125.7698 142.5996 349247.2094 0.8398 1.5445 PRESSURE: 42607000 -144.576 172.767 -129.355 172.767 459.348 283.564 -129.355 283.564 -965.429 GPRESSURE: 42607000 -143.726 252.046 5.23372 -4.44089 293.112 298.346 -277.324 190.129 -714.868 PRESSAVG: 42607000 11.7151 -0.580477 37.0598 -0.580477 -15.8568 -34.1673 37.0598 -34.1673 6.31167 GPRESSAVG: 42607000 10.7169 -0.933633 36.5321 -0.607449 -16.7149 -36.3244 37.2615 -34.2812 7.20929 TIMING: 42607000 CPU: 36347.3, 0.00922067/step Wall: 36347.3, 0.00922067/step, 18.9357 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42607000 1822.7839 10417.0756 6894.1963 77.8034 -81557.0331 430.7511 0.0000 0.0000 24423.3773 -37491.0455 310.3755 -61914.4228 -37307.4294 308.5708 -216.8854 -188.4938 349374.1248 0.7233 0.4038 LDB: ============= START OF LOAD BALANCING ============== 36352.5 LDB: ============== END OF LOAD BALANCING =============== 36352.5 LDB: =============== DONE WITH MIGRATION ================ 36352.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36352.9 LDB: Largest compute 454 load 0.041562 is 12.6% of average load 0.330912 LDB: Average compute 0.011286 is 3.4% of average load 0.330912 LDB: TIME 36352.9 LOAD: AVG 0.330912 MAX 0.350002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36352.9 LOAD: AVG 0.330912 MAX 0.350002 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36352.9 LOAD: AVG 0.330912 MAX 0.348463 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36352.9 LDB: =============== DONE WITH MIGRATION ================ 36352.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42607500 515.177 -215.456 -322.141 -215.456 -184.663 260.052 -322.141 260.052 711.331 GPRESSURE: 42607500 360.905 -301.346 -93.3873 -326.114 -2.22249 274.466 -352.882 360.343 687.307 PRESSAVG: 42607500 71.152 -73.495 5.6873 -73.495 -59.7399 -41.4901 5.6873 -41.4901 -12.9909 GPRESSAVG: 42607500 71.5475 -73.105 5.7822 -73.0742 -58.8542 -40.1601 4.89436 -41.5287 -13.7121 TIMING: 42607500 CPU: 36351.9, 0.00923318/step Wall: 36351.9, 0.00923318/step, 18.9601 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42607500 1921.0191 10396.7205 6840.2675 88.5926 -81383.8260 486.2798 0.0000 0.0000 24436.1140 -37214.8325 310.5373 -61650.9465 -37042.1448 309.6507 347.2815 348.6633 348266.1613 -0.5263 -0.3396 PRESSURE: 42608000 -511.871 -94.46 227.007 -94.46 -80.7769 100.007 227.007 100.007 -31.9015 GPRESSURE: 42608000 -354.289 14.4973 344.558 -144.323 -120.122 9.07402 203.6 264.582 -99.3478 PRESSAVG: 42608000 56.4148 39.4322 19.9936 39.4322 -61.3791 -13.8491 19.9936 -13.8491 -17.5034 GPRESSAVG: 42608000 55.9628 37.391 19.3339 40.0259 -63.0565 -14.2967 21.1442 -10.9143 -17.8094 TIMING: 42608000 CPU: 36356.5, 0.00921716/step Wall: 36356.5, 0.00921716/step, 18.9259 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42608000 1895.4184 10388.6537 6860.7976 89.4742 -81492.3938 524.9002 0.0000 0.0000 24458.5760 -37274.5737 310.8228 -61733.1497 -37098.1586 309.3974 -208.1832 -191.2527 348082.0825 -7.4893 -8.3010 PRESSURE: 42608500 674.407 -414.954 -309.817 -414.954 221.237 -228.267 -309.817 -228.267 354.462 GPRESSURE: 42608500 777.168 -262.698 -419.302 -322.222 220.284 -321.703 -292.078 -422.288 301.779 PRESSAVG: 42608500 124.536 55.7175 52.1167 55.7175 -98.7677 16.7013 52.1167 16.7013 20.9726 GPRESSAVG: 42608500 124.83 54.767 54.4301 57.8779 -99.9126 17.1697 48.7144 16.9118 19.9204 TIMING: 42608500 CPU: 36361.1, 0.00924172/step Wall: 36361.1, 0.00924172/step, 18.975 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42608500 1877.5296 10472.0949 6859.3717 89.9632 -81478.3006 534.0439 0.0000 0.0000 24587.6258 -37057.6716 312.4627 -61645.2974 -36875.8285 310.3371 416.7023 433.0768 349365.3805 15.5802 14.9459 LDB: ============= START OF LOAD BALANCING ============== 36367.3 LDB: ============== END OF LOAD BALANCING =============== 36367.3 LDB: =============== DONE WITH MIGRATION ================ 36367.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36367.7 LDB: Largest compute 1084 load 0.040810 is 12.4% of average load 0.329213 LDB: Average compute 0.011230 is 3.4% of average load 0.329213 LDB: TIME 36367.7 LOAD: AVG 0.329213 MAX 0.354446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36367.7 LOAD: AVG 0.329213 MAX 0.354446 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36367.7 LOAD: AVG 0.329213 MAX 0.346851 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36367.7 LDB: =============== DONE WITH MIGRATION ================ 36367.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42609000 -14.1993 -39.6008 -379.676 -39.6008 -145.286 200.003 -379.676 200.003 -197.148 GPRESSURE: 42609000 -61.1274 -9.68926 -362.706 -138.224 -51.6553 275.181 -280.371 298.243 -130.934 PRESSAVG: 42609000 37.624 37.9669 28.0408 37.9669 -31.6278 28.3768 28.0408 28.3768 21.1314 GPRESSAVG: 42609000 38.0338 38.5311 27.6418 37.4219 -31.0756 28.287 29.8438 27.3206 20.5863 TIMING: 42609000 CPU: 36365.8, 0.00927536/step Wall: 36365.8, 0.00927536/step, 19.0428 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42609000 1979.5135 10468.1802 6900.1845 88.6292 -81348.9127 608.5248 0.0000 0.0000 24403.3547 -36900.5257 310.1210 -61303.8805 -36729.1548 310.9637 -118.8779 -81.2390 350987.1084 9.0425 9.1815 PRESSURE: 42609500 86.6716 93.9246 434.929 93.9246 -212.494 -5.74728 434.929 -5.74728 -447.067 GPRESSURE: 42609500 -17.5331 17.7577 468.131 -4.30997 -234.442 47.966 144.434 -98.8158 -286.823 PRESSAVG: 42609500 56.2006 53.2979 -20.8127 53.2979 -23.9847 3.35007 -20.8127 3.35007 -2.58094 GPRESSAVG: 42609500 53.8261 54.5697 -22.9509 52.9032 -26.3361 1.83146 -21.0844 1.58114 -1.82861 TIMING: 42609500 CPU: 36370.4, 0.00922086/step Wall: 36370.4, 0.00922086/step, 18.9297 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42609500 1941.5006 10518.1335 6922.4575 91.4213 -80977.9390 306.1941 0.0000 0.0000 24396.9680 -36801.2640 310.0398 -61198.2320 -36627.5341 311.7044 -190.9632 -179.5993 351516.8819 9.8783 8.5538 WRITING COORDINATES TO DCD FILE AT STEP 42610000 WRITING COORDINATES TO RESTART FILE AT STEP 42610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42610000 461.704 -71.9651 -26.9493 -71.9651 430.366 -477.134 -26.9493 -477.134 234.735 GPRESSURE: 42610000 538.983 -65.6369 0.084078 -176.113 257.421 -397.861 1.43854 -325.701 372.282 PRESSAVG: 42610000 -10.4846 9.81185 18.4423 9.81185 11.9598 7.19752 18.4423 7.19752 -2.68288 GPRESSAVG: 42610000 -10.7421 7.49884 17.6511 7.29576 11.2039 7.64331 17.847 7.90983 -2.00742 TIMING: 42610000 CPU: 36375, 0.00925921/step Wall: 36375, 0.00925921/step, 19.0071 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42610000 1907.0466 10526.8861 6936.1575 84.6912 -81382.6823 588.7728 0.0000 0.0000 24595.2164 -36743.9118 312.5592 -61339.1282 -36552.2546 311.7094 375.6016 389.5620 349589.4217 -0.4026 -0.5152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42610000 PRESSURE: 42610500 167.667 358.437 53.6354 358.437 57.0117 496.032 53.6354 496.032 -24.0226 GPRESSURE: 42610500 89.9279 356.862 51.1309 317.792 104.026 428.194 74.1943 448.89 93.5161 PRESSAVG: 42610500 29.7945 -3.35082 -54.3509 -3.35082 -33.7128 -7.2212 -54.3509 -7.2212 -10.6974 GPRESSAVG: 42610500 31.3024 -5.31204 -52.8107 -0.598268 -33.6762 -8.53938 -55.2381 -6.77735 -11.732 TIMING: 42610500 CPU: 36379.7, 0.00930243/step Wall: 36379.7, 0.00930243/step, 19.0945 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42610500 1911.9939 10579.7597 6910.5182 94.6483 -81889.9078 848.5800 0.0000 0.0000 24403.2876 -37141.1202 310.1202 -61544.4078 -36970.8106 311.1289 66.8854 95.8233 348876.2105 -4.8719 -4.7019 LDB: ============= START OF LOAD BALANCING ============== 36382.1 LDB: ============== END OF LOAD BALANCING =============== 36382.1 LDB: =============== DONE WITH MIGRATION ================ 36382.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36382.5 LDB: Largest compute 3083 load 0.042115 is 12.7% of average load 0.331098 LDB: Average compute 0.011263 is 3.4% of average load 0.331098 LDB: TIME 36382.5 LOAD: AVG 0.331098 MAX 0.360852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36382.5 LOAD: AVG 0.331098 MAX 0.360852 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36382.5 LOAD: AVG 0.331098 MAX 0.34908 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36382.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36382.5 PRESSURE: 42611000 10.2171 -343.116 -71.7668 -343.116 144.863 43.1312 -71.7668 43.1312 -185.914 GPRESSURE: 42611000 71.9932 -174.631 -23.7681 -379.498 221.152 97.8966 59.2781 -6.54834 -317.56 PRESSAVG: 42611000 42.0453 42.6351 -49.8386 42.6351 -3.67251 -14.163 -49.8386 -14.163 -12.4283 GPRESSAVG: 42611000 41.4275 43.335 -50.7376 43.3169 -3.6515 -13.4329 -50.2871 -11.469 -10.7746 TIMING: 42611000 CPU: 36384.3, 0.00935808/step Wall: 36384.3, 0.00935808/step, 19.2075 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42611000 1864.7426 10387.6051 6877.3994 86.5944 -81561.4945 606.4357 0.0000 0.0000 24481.7992 -37256.9180 311.1179 -61738.7173 -37079.0184 309.6067 -10.2781 -8.1385 349077.7815 8.6482 9.0005 PRESSURE: 42611500 160.283 8.62655 25.0726 8.62655 37.9022 -223.144 25.0726 -223.144 171.564 GPRESSURE: 42611500 160.829 32.7527 25.3871 60.1809 30.5681 -242.068 4.83307 -257.929 120.024 PRESSAVG: 42611500 17.3915 21.1444 20.9962 21.1444 -62.1102 -9.01581 20.9962 -9.01581 -29.326 GPRESSAVG: 42611500 17.3267 20.4384 21.2042 20.275 -62.542 -8.37207 21.4176 -8.98878 -28.5119 TIMING: 42611500 CPU: 36389, 0.00927058/step Wall: 36389, 0.00927058/step, 19.0266 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42611500 1915.5214 10533.3673 6935.4607 94.6233 -81524.5672 585.1289 0.0000 0.0000 24469.3788 -36991.0869 310.9600 -61460.4657 -36824.4904 310.1716 123.2497 103.8070 349094.7563 -24.6816 -24.5757 PRESSURE: 42612000 414.226 -205.484 101.1 -205.484 61.1408 -93.706 101.1 -93.706 -436.484 GPRESSURE: 42612000 289.993 -95.3935 213.293 -299.795 63.8594 -203.792 -18.0032 -104.436 -251.739 PRESSAVG: 42612000 60.2461 8.82197 -49.4656 8.82197 -34.3856 -24.0262 -49.4656 -24.0262 -3.60276 GPRESSAVG: 42612000 58.7022 9.62308 -50.1431 10.7089 -33.5703 -24.3014 -50.4655 -25.0464 -2.10232 TIMING: 42612000 CPU: 36393.6, 0.00928066/step Wall: 36393.6, 0.00928066/step, 19.046 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42612000 1973.4920 10455.7628 6933.0860 83.9018 -81391.2971 518.1255 0.0000 0.0000 24592.7042 -36834.2248 312.5273 -61426.9290 -36661.7602 312.0490 12.9610 34.0375 349003.0719 7.4192 7.6765 LDB: ============= START OF LOAD BALANCING ============== 36397 LDB: ============== END OF LOAD BALANCING =============== 36397 LDB: =============== DONE WITH MIGRATION ================ 36397 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36397.4 LDB: Largest compute 454 load 0.044483 is 13.5% of average load 0.330060 LDB: Average compute 0.011278 is 3.4% of average load 0.330060 LDB: TIME 36397.4 LOAD: AVG 0.33006 MAX 0.36216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36397.4 LOAD: AVG 0.33006 MAX 0.36216 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36397.4 LOAD: AVG 0.33006 MAX 0.347923 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36397.4 LDB: =============== DONE WITH MIGRATION ================ 36397.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42612500 -29.1129 254.777 119.769 254.777 208.349 109.273 119.769 109.273 -277.593 GPRESSURE: 42612500 -72.6939 257.047 118.247 266.005 269.646 99.8884 190.79 184.623 -263.738 PRESSAVG: 42612500 54.9157 -10.0277 -93.0281 -10.0277 11.1509 -16.006 -93.0281 -16.006 29.4931 GPRESSAVG: 42612500 55.5367 -7.90913 -94.9339 -8.77497 12.4408 -15.6923 -93.271 -16.6696 29.6914 TIMING: 42612500 CPU: 36398.3, 0.0092913/step Wall: 36398.3, 0.0092913/step, 19.0665 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42612500 1916.2142 10517.4978 6791.6961 92.4682 -81341.4265 611.9463 0.0000 0.0000 24650.4779 -36761.1260 313.2615 -61411.6039 -36583.8898 312.1265 -32.7858 -22.2620 350318.7142 31.8532 32.5563 PRESSURE: 42613000 -488.541 79.8349 166.681 79.8349 286.066 38.7772 166.681 38.7772 796.803 GPRESSURE: 42613000 -346.475 19.8015 179.732 180.785 311.671 10.949 90.367 -7.10027 698.452 PRESSAVG: 42613000 26.9235 5.96653 -5.29158 5.96653 -35.3935 -19.5336 -5.29158 -19.5336 -2.98315 GPRESSAVG: 42613000 26.2451 7.00026 -2.75115 5.71963 -34.9045 -17.2431 -6.5239 -18.9808 -3.31553 TIMING: 42613000 CPU: 36402.9, 0.0092038/step Wall: 36402.9, 0.0092038/step, 18.8857 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42613000 1843.9097 10413.0090 6924.7243 89.0064 -81431.0783 744.8854 0.0000 0.0000 24410.8050 -37004.7385 310.2157 -61415.5435 -36821.0797 311.2338 198.1092 221.2161 349320.4675 -3.8177 -3.9917 PRESSURE: 42613500 320.671 -100.251 191.917 -100.251 608.006 -205.803 191.917 -205.803 123.615 GPRESSURE: 42613500 346.37 -61.0144 253.009 -4.65304 630.376 -285.135 176.685 -117.147 180.996 PRESSAVG: 42613500 39.4219 -30.5586 -11.1215 -30.5586 14.9158 -6.03235 -11.1215 -6.03235 1.82323 GPRESSAVG: 42613500 39.3326 -31.7099 -11.9837 -30.7356 14.219 -8.12972 -10.0665 -2.89162 -0.748602 TIMING: 42613500 CPU: 36407.5, 0.00924889/step Wall: 36407.5, 0.00924889/step, 18.9769 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42613500 1916.8130 10552.4542 6888.6560 84.8269 -81524.7255 916.6824 0.0000 0.0000 24488.9221 -36676.3708 311.2084 -61165.2929 -36509.2977 311.0219 350.7640 385.9142 349037.1149 18.7203 17.6010 LDB: ============= START OF LOAD BALANCING ============== 36411.8 LDB: ============== END OF LOAD BALANCING =============== 36411.8 LDB: =============== DONE WITH MIGRATION ================ 36411.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36412.2 LDB: Largest compute 3083 load 0.048400 is 14.7% of average load 0.328763 LDB: Average compute 0.011210 is 3.4% of average load 0.328763 LDB: TIME 36412.2 LOAD: AVG 0.328763 MAX 0.358511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36412.2 LOAD: AVG 0.328763 MAX 0.358511 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36412.2 LOAD: AVG 0.328763 MAX 0.346517 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36412.2 LDB: =============== DONE WITH MIGRATION ================ 36412.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42614000 -37.506 -260.66 76.7805 -260.66 276.932 188.862 76.7805 188.862 16.5953 GPRESSURE: 42614000 -81.1185 -238.358 -59.529 -251.689 288.385 295.584 -125.087 45.8078 78.6917 PRESSAVG: 42614000 38.3621 27.6016 -6.62028 27.6016 -22.3721 7.49682 -6.62028 7.49682 -14.0232 GPRESSAVG: 42614000 37.2541 28.6833 -6.95773 27.897 -25.4537 6.40427 -6.52736 8.03571 -13.2347 TIMING: 42614000 CPU: 36412.1, 0.00928434/step Wall: 36412.1, 0.00928433/step, 19.0484 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42614000 1906.7797 10401.8283 6843.5807 113.1549 -81194.7465 461.9677 0.0000 0.0000 24498.6773 -36968.7578 311.3324 -61467.4351 -36787.2501 312.3868 85.3403 95.3194 350652.8138 0.6556 -0.4781 PRESSURE: 42614500 -377.327 -182.254 -220.734 -182.254 -151.956 -130.883 -220.734 -130.883 23.1908 GPRESSURE: 42614500 -163.107 -202.999 -342.763 -126.325 -283.437 -76.3275 -300.384 -86.108 33.8629 PRESSAVG: 42614500 7.60019 -6.50305 -35.5719 -6.50305 2.23877 -4.42085 -35.5719 -4.42085 -26.1463 GPRESSAVG: 42614500 6.98686 -3.63 -35.1941 -7.91166 3.6684 -5.79727 -34.95 -4.47286 -27.5176 TIMING: 42614500 CPU: 36416.8, 0.00924367/step Wall: 36416.8, 0.00924367/step, 18.9636 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42614500 1874.3936 10450.8556 6817.2580 93.8732 -81316.8439 426.8910 0.0000 0.0000 24717.2323 -36936.3402 314.1098 -61653.5726 -36748.5438 311.4230 -168.6974 -137.5606 348884.1221 -5.4358 -5.6208 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 249.598 -71.2187 425.453 -71.2187 104.402 -10.7074 425.453 -10.7074 126.102 GPRESSURE: 42615000 195.945 -35.3994 402.58 109.015 175.099 -65.4011 193.311 -201.219 163.665 PRESSAVG: 42615000 8.81445 8.5249 -20.6138 8.5249 -4.73768 -35.0556 -20.6138 -35.0556 7.59823 GPRESSAVG: 42615000 8.04224 6.66769 -21.1368 8.9755 -2.9574 -35.3818 -20.4404 -35.9439 6.815 TIMING: 42615000 CPU: 36421.4, 0.00925764/step Wall: 36421.4, 0.00925764/step, 18.991 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42615000 1880.9787 10543.2676 6856.3542 103.6846 -81022.3261 450.0801 0.0000 0.0000 24415.1382 -36772.8227 310.2708 -61187.9609 -36600.5028 310.9988 160.0339 178.2366 350024.9195 3.8917 3.9666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42615000 LDB: ============= START OF LOAD BALANCING ============== 36426.6 LDB: ============== END OF LOAD BALANCING =============== 36426.6 LDB: =============== DONE WITH MIGRATION ================ 36426.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36427 LDB: Largest compute 3084 load 0.043011 is 13.0% of average load 0.330326 LDB: Average compute 0.011275 is 3.4% of average load 0.330326 LDB: TIME 36427 LOAD: AVG 0.330326 MAX 0.360868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36427 LOAD: AVG 0.330326 MAX 0.360868 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36427 LOAD: AVG 0.330326 MAX 0.348098 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36427 LDB: =============== DONE WITH MIGRATION ================ 36427 Info: useSync: 1 useProxySync: 0 PRESSURE: 42615500 341.733 -47.8777 -181.217 -47.8777 -97.3668 4.99316 -181.217 4.99316 -423.45 GPRESSURE: 42615500 177.203 -21.8086 -163.013 26.4596 -178.201 52.923 -90.9653 70.1996 -234.799 PRESSAVG: 42615500 7.53125 -3.61103 48.0393 -3.61103 13.7155 1.02336 48.0393 1.02336 2.31131 GPRESSAVG: 42615500 6.24574 -2.44027 50.1343 -3.07398 13.9691 -0.852293 47.1743 2.36584 3.41637 TIMING: 42615500 CPU: 36426, 0.0092873/step Wall: 36426, 0.0092873/step, 19.0506 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42615500 1884.9230 10465.1362 6877.7739 81.1349 -81153.3502 456.5346 0.0000 0.0000 24344.3299 -37043.5176 309.3709 -61387.8476 -36858.1015 311.0596 -59.6946 -78.5991 350108.9515 7.8527 7.8771 PRESSURE: 42616000 620.456 189.98 191.676 189.98 -13.25 -406.65 191.676 -406.65 48.7003 GPRESSURE: 42616000 545.514 195.202 244.978 81.603 51.4091 -178.514 89.66 -202.407 96.1432 PRESSAVG: 42616000 42.1227 48.8336 -33.8378 48.8336 -47.5084 -24.4612 -33.8378 -24.4612 -10.3182 GPRESSAVG: 42616000 43.6406 49.0637 -35.7825 47.4059 -46.8464 -24.1041 -33.7845 -23.9988 -11.7754 TIMING: 42616000 CPU: 36430.6, 0.00921162/step Wall: 36430.6, 0.00921162/step, 18.8941 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42616000 1861.9782 10302.8028 6872.1890 95.1810 -81383.5232 708.2866 0.0000 0.0000 24282.7993 -37260.2862 308.5890 -61543.0856 -37075.9510 308.9835 218.6354 231.0221 350070.9661 -5.2346 -4.9937 PRESSURE: 42616500 209.83 276.9 49.4191 276.9 166.345 -131.758 49.4191 -131.758 232.788 GPRESSURE: 42616500 301.413 217.614 95.109 184.798 187.706 -111.597 47.6159 -55.5335 172.651 PRESSAVG: 42616500 44.5348 64.2289 6.6358 64.2289 -30.1587 -7.99385 6.6358 -7.99385 3.46965 GPRESSAVG: 42616500 46.2554 64.6 4.96542 61.8046 -27.9872 -9.55604 9.17152 -6.82281 1.44112 TIMING: 42616500 CPU: 36435.3, 0.00926676/step Wall: 36435.3, 0.00926676/step, 19.0059 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42616500 1883.1520 10353.5343 6889.9595 79.8439 -81073.2455 496.2630 0.0000 0.0000 24605.6570 -36764.8358 312.6919 -61370.4929 -36590.0935 310.4933 202.9879 220.5898 350410.8993 5.9486 6.5697 LDB: ============= START OF LOAD BALANCING ============== 36441.5 LDB: ============== END OF LOAD BALANCING =============== 36441.5 LDB: =============== DONE WITH MIGRATION ================ 36441.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36441.9 LDB: Largest compute 3083 load 0.047814 is 14.5% of average load 0.329503 LDB: Average compute 0.011237 is 3.4% of average load 0.329503 LDB: TIME 36441.9 LOAD: AVG 0.329503 MAX 0.356098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36441.9 LOAD: AVG 0.329503 MAX 0.356098 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36441.9 LOAD: AVG 0.329503 MAX 0.346723 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36441.9 LDB: =============== DONE WITH MIGRATION ================ 36441.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42617000 -454.431 83.561 67.7526 83.561 -68.792 154.644 67.7526 154.644 -486.087 GPRESSURE: 42617000 -147.92 -97.8974 120.671 -178.316 -225.725 226.813 -50.1309 183.561 -548.486 PRESSAVG: 42617000 38.5452 -7.2719 -12.1133 -7.2719 -12.3931 -26.9711 -12.1133 -26.9711 9.94637 GPRESSAVG: 42617000 38.5267 -8.78041 -12.4837 -6.74449 -11.2778 -26.3056 -11.3301 -28.5418 8.12687 TIMING: 42617000 CPU: 36440, 0.00937748/step Wall: 36440, 0.00937749/step, 19.2317 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42617000 1923.8289 10384.0238 6821.9672 86.1744 -81114.5504 486.4228 0.0000 0.0000 24216.7303 -37195.4030 307.7494 -61412.1333 -37023.9990 310.4729 -336.4367 -307.3770 350967.4831 12.0328 11.7919 PRESSURE: 42617500 137.261 -141.982 240.93 -141.982 267.543 41.4567 240.93 41.4567 230.504 GPRESSURE: 42617500 254.443 133.715 270.151 -247.851 191.119 0.756878 96.5564 -30.6492 291.945 PRESSAVG: 42617500 30.4497 -42.5241 42.183 -42.5241 -43.4181 -6.96844 42.183 -6.96844 -1.8543 GPRESSAVG: 42617500 30.6681 -41.4014 42.0559 -42.162 -43.3905 -6.23271 39.5017 -5.99058 0.0773254 TIMING: 42617500 CPU: 36444.6, 0.00932046/step Wall: 36444.6, 0.00932046/step, 19.1134 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42617500 1918.1923 10424.2010 6802.3444 101.6486 -81508.0219 684.7259 0.0000 0.0000 24523.0994 -37053.8103 311.6427 -61576.9097 -36868.2519 310.0014 211.7697 245.8356 349863.7896 -4.9409 -4.2150 PRESSURE: 42618000 227.29 81.5031 -205.467 81.5031 419.565 -368.162 -205.467 -368.162 155.514 GPRESSURE: 42618000 142.243 97.2025 -250.372 198.672 391.433 -384.594 -175.139 -344.704 270.292 PRESSAVG: 42618000 56.3942 -65.1367 41.0358 -65.1367 -9.39626 -46.3512 41.0358 -46.3512 17.0018 GPRESSAVG: 42618000 55.1666 -63.7859 41.7486 -66.6652 -7.95651 -45.3737 41.8394 -46.0096 18.0687 TIMING: 42618000 CPU: 36449.2, 0.00925769/step Wall: 36449.2, 0.00925769/step, 18.9834 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42618000 1899.0330 10439.0444 6889.0912 80.0650 -81427.4185 666.8081 0.0000 0.0000 24395.2829 -37058.0938 310.0184 -61453.3767 -36876.1080 310.5839 267.4561 267.9893 349719.1259 21.3333 21.7596 PRESSURE: 42618500 -141.438 -134.497 -209.666 -134.497 66.374 -122.655 -209.666 -122.655 -730.491 GPRESSURE: 42618500 -113.316 -110.005 -103.847 -103.39 80.7483 -87.7001 41.2224 -344.166 -725.122 PRESSAVG: 42618500 50.1647 -13.4113 -9.27528 -13.4113 -30.4672 -37.6318 -9.27528 -37.6318 -0.887885 GPRESSAVG: 42618500 49.3354 -12.642 -10.8659 -12.6306 -29.0393 -37.7794 -9.82753 -39.1669 -1.40142 TIMING: 42618500 CPU: 36453.9, 0.00922125/step Wall: 36453.9, 0.00922125/step, 18.9074 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42618500 1917.5123 10456.8581 6856.6100 88.3555 -81443.0668 650.9149 0.0000 0.0000 24368.2618 -37104.5542 309.6750 -61472.8160 -36921.3520 310.4777 -268.5185 -252.5632 350491.7031 6.2699 6.2982 LDB: ============= START OF LOAD BALANCING ============== 36456.3 LDB: ============== END OF LOAD BALANCING =============== 36456.3 LDB: =============== DONE WITH MIGRATION ================ 36456.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36456.7 LDB: Largest compute 454 load 0.045978 is 13.9% of average load 0.330485 LDB: Average compute 0.011284 is 3.4% of average load 0.330485 LDB: TIME 36456.7 LOAD: AVG 0.330485 MAX 0.348526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36456.7 LOAD: AVG 0.330485 MAX 0.348526 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36456.7 LOAD: AVG 0.330485 MAX 0.347764 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36456.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36456.7 PRESSURE: 42619000 109.317 -122.843 -37.8272 -122.843 -29.7023 -40.7351 -37.8272 -40.7351 62.8564 GPRESSURE: 42619000 15.4291 -15.1327 -20.5639 -101.513 19.9206 15.2423 74.5807 -38.2945 75.2991 PRESSAVG: 42619000 54.0643 -0.423248 43.3882 -0.423248 10.1519 23.4998 43.3882 23.4998 3.31301 GPRESSAVG: 42619000 52.6443 -0.458707 44.4047 1.31411 9.04928 24.4883 40.7516 22.4734 4.00933 TIMING: 42619000 CPU: 36458.5, 0.00926271/step Wall: 36458.5, 0.00926271/step, 18.9911 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42619000 1929.5444 10421.3727 6912.2857 90.5835 -81315.7626 488.4216 0.0000 0.0000 24405.9910 -37067.5639 310.1545 -61473.5549 -36891.2861 309.5510 47.4904 36.8829 349475.4155 22.5097 21.9010 PRESSURE: 42619500 65.2658 92.9107 -52.1322 92.9107 -440.371 55.7196 -52.1322 55.7196 149.682 GPRESSURE: 42619500 13.9866 -54.2746 -153.521 252.117 -429.187 -75.7855 -16.2653 -96.7329 212.679 PRESSAVG: 42619500 -9.97046 -38.7716 -33.842 -38.7716 30.2238 -4.31927 -33.842 -4.31927 8.70252 GPRESSAVG: 42619500 -8.32666 -37.8851 -34.186 -38.7518 28.7817 -3.40896 -31.3726 -4.46246 8.91158 TIMING: 42619500 CPU: 36463.1, 0.00921612/step Wall: 36463.1, 0.00921612/step, 18.8943 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42619500 1830.6135 10252.0658 6876.5582 88.7547 -81082.8171 580.0837 0.0000 0.0000 24408.3056 -37046.4355 310.1839 -61454.7412 -36872.3475 310.1617 -75.1411 -67.5070 350973.4691 9.6519 9.7889 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 -20.7065 -141.999 -37.3452 -141.999 32.3395 -111.662 -37.3452 -111.662 437.028 GPRESSURE: 42620000 -102.486 -95.5821 -139.601 -362.951 14.262 -100.584 -200.614 -45.0571 516.096 PRESSAVG: 42620000 -28.0939 -72.8157 -96.4426 -72.8157 51.3103 -14.8733 -96.4426 -14.8733 -13.5672 GPRESSAVG: 42620000 -26.9595 -72.4112 -96.234 -72.5436 52.3512 -13.6408 -98.4781 -17.7773 -13.7242 TIMING: 42620000 CPU: 36467.8, 0.0093464/step Wall: 36467.8, 0.0093464/step, 19.1601 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42620000 1839.3711 10462.2795 6897.0254 80.6174 -81264.7164 546.3298 0.0000 0.0000 24355.2284 -37083.8648 309.5094 -61439.0932 -36904.8408 309.7540 149.5537 142.6238 351122.3615 3.2164 3.8892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42620000 LDB: ============= START OF LOAD BALANCING ============== 36471.2 LDB: ============== END OF LOAD BALANCING =============== 36471.2 LDB: =============== DONE WITH MIGRATION ================ 36471.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36471.6 LDB: Largest compute 454 load 0.042237 is 12.8% of average load 0.329238 LDB: Average compute 0.011265 is 3.4% of average load 0.329238 LDB: TIME 36471.6 LOAD: AVG 0.329238 MAX 0.355323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36471.6 LOAD: AVG 0.329238 MAX 0.355323 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36471.6 LOAD: AVG 0.329238 MAX 0.346944 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36471.6 LDB: =============== DONE WITH MIGRATION ================ 36471.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42620500 -350.906 221.469 -107.475 221.469 -217.628 228.084 -107.475 228.084 -117.757 GPRESSURE: 42620500 -407.562 177.379 -103.892 247.512 -26.6683 303.563 201.838 257.042 -182.713 PRESSAVG: 42620500 10.9893 3.41541 -54.1469 3.41541 44.3451 6.19877 -54.1469 6.19877 -23.301 GPRESSAVG: 42620500 9.81442 2.66396 -54.0934 2.0511 44.2622 6.77802 -54.695 4.80896 -21.8917 TIMING: 42620500 CPU: 36472.5, 0.00936753/step Wall: 36472.5, 0.00936753/step, 19.2021 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42620500 1881.3710 10459.5528 6890.8306 91.7274 -81619.9424 641.5326 0.0000 0.0000 24601.8375 -37053.0905 312.6434 -61654.9280 -36879.6481 310.6569 -228.7632 -205.6480 349324.0377 10.6778 10.7283 PRESSURE: 42621000 -118.695 -72.8481 467.927 -72.8481 184.596 -149.389 467.927 -149.389 60.3357 GPRESSURE: 42621000 -89.9756 18.3581 456.413 -47.5111 279.232 -210.086 286.807 -165.616 -31.4441 PRESSAVG: 42621000 13.9116 35.6346 -67.8602 35.6346 36.2 6.53344 -67.8602 6.53344 0.633491 GPRESSAVG: 42621000 14.638 36.8517 -67.4171 34.2894 36.3281 5.56322 -67.0176 6.71542 -0.153953 TIMING: 42621000 CPU: 36477.1, 0.0092256/step Wall: 36477.1, 0.00922561/step, 18.9099 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42621000 1876.5038 10396.6812 6836.2360 90.2287 -81543.9543 705.7016 0.0000 0.0000 24630.4317 -37008.1713 313.0067 -61638.6030 -36828.4270 310.4815 42.0789 52.6042 350551.0813 16.9150 16.9374 PRESSURE: 42621500 559.916 -50.1973 96.0227 -50.1973 378.414 44.4003 96.0227 44.4003 -184.607 GPRESSURE: 42621500 592.124 -105.499 142.416 84.8763 351.259 184.116 110.92 -136.378 -67.5161 PRESSAVG: 42621500 26.3059 -13.7372 -69.7869 -13.7372 -20.0995 73.2567 -69.7869 73.2567 -0.764881 GPRESSAVG: 42621500 26.5414 -15.441 -67.5265 -13.6872 -20.4601 73.6593 -71.9409 74.728 -0.281425 TIMING: 42621500 CPU: 36481.7, 0.00927623/step Wall: 36481.7, 0.00927623/step, 19.0124 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42621500 1944.1963 10295.5173 6931.0026 96.9755 -81673.4331 642.4925 0.0000 0.0000 24498.2388 -37265.0100 311.3268 -61763.2488 -37082.9222 310.8223 251.2411 291.9554 349501.0941 1.8138 1.9333 LDB: ============= START OF LOAD BALANCING ============== 36486 LDB: ============== END OF LOAD BALANCING =============== 36486 LDB: =============== DONE WITH MIGRATION ================ 36486 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36486.4 LDB: Largest compute 3084 load 0.043049 is 13.1% of average load 0.328501 LDB: Average compute 0.011224 is 3.4% of average load 0.328501 LDB: TIME 36486.4 LOAD: AVG 0.328501 MAX 0.351091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36486.4 LOAD: AVG 0.328501 MAX 0.351091 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36486.4 LOAD: AVG 0.328501 MAX 0.345557 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36486.4 LDB: =============== DONE WITH MIGRATION ================ 36486.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42622000 484.099 -111.003 229.005 -111.003 -54.7284 514.909 229.005 514.909 422.933 GPRESSURE: 42622000 517.61 -22.7087 415.913 -40.696 31.3278 483.299 115.365 234.164 384.074 PRESSAVG: 42622000 7.44586 22.1104 32.2733 22.1104 -54.3876 37.2338 32.2733 37.2338 2.06419 GPRESSAVG: 42622000 8.98702 23.3771 30.1264 22.3461 -55.102 38.133 32.0016 38.9313 2.23917 TIMING: 42622000 CPU: 36486.3, 0.0092405/step Wall: 36486.3, 0.0092405/step, 18.9379 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42622000 1934.5917 10459.3291 6896.2244 83.8718 -81545.0066 651.8413 0.0000 0.0000 24431.6205 -37087.5278 310.4802 -61519.1483 -36905.0965 310.2979 284.1011 311.0039 349886.8879 -14.9592 -14.6253 PRESSURE: 42622500 -145.998 -146.031 -161.095 -146.031 -536.8 -194.704 -161.095 -194.704 726.516 GPRESSURE: 42622500 -54.4788 -25.1415 -32.5802 26.4899 -385.735 -77.6062 -117.605 -113.71 529.674 PRESSAVG: 42622500 -33.1825 64.2288 28.1539 64.2288 1.57262 -5.34653 28.1539 -5.34653 -1.80395 GPRESSAVG: 42622500 -31.5676 62.0359 29.5066 64.2476 1.32363 -6.11677 28.5223 -6.26901 -4.16379 TIMING: 42622500 CPU: 36491, 0.00925736/step Wall: 36491, 0.00925736/step, 18.9712 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42622500 1937.6184 10501.6684 6942.7517 84.1686 -81575.8215 616.0698 0.0000 0.0000 24543.4755 -36950.0693 311.9017 -61493.5447 -36773.4870 311.3953 14.5728 29.8199 348804.0616 -11.1380 -11.4693 PRESSURE: 42623000 332.457 -24.7574 -207.758 -24.7574 446.84 -90.9512 -207.758 -90.9512 307.082 GPRESSURE: 42623000 389.176 -160.301 -161.911 21.4294 371.405 -38.9111 41.21 -27.6644 380.144 PRESSAVG: 42623000 24.4366 -14.2449 14.8942 -14.2449 53.0352 -6.21349 14.8942 -6.21349 -5.18281 GPRESSAVG: 42623000 23.7792 -16.2533 13.6116 -15.2543 53.1083 -5.44959 15.3196 -6.45492 -4.07262 TIMING: 42623000 CPU: 36495.6, 0.00931744/step Wall: 36495.6, 0.00931744/step, 19.093 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42623000 1895.9372 10367.5405 6860.1450 89.6982 -81863.2001 779.6425 0.0000 0.0000 24821.0501 -37049.1866 315.4291 -61870.2367 -36861.1584 311.8426 362.1262 380.2417 347751.8479 24.0963 24.2716 LDB: ============= START OF LOAD BALANCING ============== 36500.9 LDB: ============== END OF LOAD BALANCING =============== 36500.9 LDB: =============== DONE WITH MIGRATION ================ 36500.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36501.2 LDB: Largest compute 1084 load 0.041234 is 12.5% of average load 0.330995 LDB: Average compute 0.011293 is 3.4% of average load 0.330995 LDB: TIME 36501.3 LOAD: AVG 0.330995 MAX 0.355108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36501.3 LOAD: AVG 0.330995 MAX 0.355108 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36501.3 LOAD: AVG 0.330995 MAX 0.348624 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36501.3 LDB: =============== DONE WITH MIGRATION ================ 36501.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42623500 180.572 199.927 276.268 199.927 6.25173 24.833 276.268 24.833 -358.175 GPRESSURE: 42623500 227.919 -56.5199 475.473 284.474 43.7505 122.942 266.422 230.667 -288.371 PRESSAVG: 42623500 16.8533 38.7682 25.2092 38.7682 5.91881 -15.839 25.2092 -15.839 -25.5259 GPRESSAVG: 42623500 17.1033 39.4917 25.8719 37.4526 6.99087 -14.8439 24.3946 -15.0996 -27.1341 TIMING: 42623500 CPU: 36500.3, 0.00933625/step Wall: 36500.3, 0.00933625/step, 19.1302 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42623500 1882.8415 10348.8316 6891.5427 93.2316 -81566.2843 515.4682 0.0000 0.0000 24344.1770 -37490.1916 309.3690 -61834.3686 -37312.9498 309.8461 -57.1171 -5.5673 347838.8423 -0.9179 -1.0133 PRESSURE: 42624000 -539.915 -57.0106 -190.75 -57.0106 225.26 261.431 -190.75 261.431 -274.755 GPRESSURE: 42624000 -416.624 -44.5145 -281.654 -68.059 241.72 276.94 134.966 359.606 -342.624 PRESSAVG: 42624000 38.0896 49.4771 40.3409 49.4771 -35.1875 28.5624 40.3409 28.5624 -17.9181 GPRESSAVG: 42624000 38.813 50.0669 39.1937 48.6563 -35.2781 29.7224 41.9119 27.1202 -16.2807 TIMING: 42624000 CPU: 36504.9, 0.00921768/step Wall: 36504.9, 0.00921768/step, 18.886 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42624000 1929.6149 10497.8882 6901.1251 85.9848 -81464.7270 530.6942 0.0000 0.0000 24199.2694 -37320.1504 307.5275 -61519.4197 -37150.9823 309.6228 -196.4704 -172.5096 348752.5838 -5.0054 -4.2486 PRESSURE: 42624500 -244.161 47.3043 -146.699 47.3043 -308.887 94.5008 -146.699 94.5008 -695.995 GPRESSURE: 42624500 -270.123 18.307 -212.745 -184.102 -245.395 74.5854 -180.921 130.895 -629.709 PRESSAVG: 42624500 -10.0212 -29.642 53.9613 -29.642 17.6023 -21.5546 53.9613 -21.5546 16.1514 GPRESSAVG: 42624500 -8.11628 -28.321 53.7497 -29.565 16.0841 -21.171 51.8475 -20.8033 15.6426 TIMING: 42624500 CPU: 36509.5, 0.00926448/step Wall: 36509.5, 0.00926448/step, 18.9806 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42624500 1904.8793 10438.7224 6882.2651 83.9941 -81747.6186 586.9241 0.0000 0.0000 24328.0731 -37522.7606 309.1643 -61850.8337 -37340.5422 309.5920 -416.3477 -381.7421 348439.2582 7.9108 7.8701 LDB: ============= START OF LOAD BALANCING ============== 36515.7 LDB: ============== END OF LOAD BALANCING =============== 36515.7 LDB: =============== DONE WITH MIGRATION ================ 36515.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36516 LDB: Largest compute 3083 load 0.042687 is 12.9% of average load 0.330983 LDB: Average compute 0.011305 is 3.4% of average load 0.330983 LDB: TIME 36516 LOAD: AVG 0.330983 MAX 0.358961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36516.1 LOAD: AVG 0.330983 MAX 0.358961 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36516.1 LOAD: AVG 0.330983 MAX 0.348814 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36516.1 LDB: =============== DONE WITH MIGRATION ================ 36516.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42625000 24.0634 -300.889 -461.253 -300.889 123.675 15.3715 -461.253 15.3715 302.895 GPRESSURE: 42625000 -73.0625 -256.661 -399.681 -269.773 211.351 -36.1095 -384.283 7.66854 357.049 PRESSAVG: 42625000 -14.4016 26.9291 16.9626 26.9291 11.3263 -5.07131 16.9626 -5.07131 9.43043 GPRESSAVG: 42625000 -16.8299 26.7699 17.1308 26.8406 13.7495 -6.29304 18.7684 -5.41381 9.06394 TIMING: 42625000 CPU: 36514.2, 0.00927669/step Wall: 36514.2, 0.00927669/step, 19.0043 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42625000 1942.5323 10453.6545 6865.5828 73.1419 -81389.9143 557.5041 0.0000 0.0000 24182.9832 -37314.5155 307.3205 -61497.4987 -37138.5302 308.9563 150.2111 165.1124 348199.1611 2.1184 1.9945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42625000 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: 42625500 -667.049 215.945 183.332 215.945 93.9351 -334.355 183.332 -334.355 -824.434 GPRESSURE: 42625500 -576.934 169.378 14.7833 272.857 129.968 -311.858 234.127 -119.84 -873.607 PRESSAVG: 42625500 -60.8677 26.857 27.2318 26.857 13.0481 30.9808 27.2318 30.9808 3.21463 GPRESSAVG: 42625500 -60.4875 26.2609 28.9632 26.47 13.1107 31.7617 28.1375 32.7689 2.90879 TIMING: 42625500 CPU: 36518.8, 0.00928246/step Wall: 36518.8, 0.00928246/step, 19.0149 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42625500 1872.5774 10534.2251 6935.7814 89.1422 -81204.5582 372.8745 0.0000 0.0000 24458.9672 -36940.9903 310.8277 -61399.9576 -36755.4001 310.1886 -465.8493 -440.1909 349078.7629 -14.8683 -14.8227 PRESSURE: 42626000 35.8499 -459.22 -68.223 -459.22 -46.1021 17.752 -68.223 17.752 72.4454 GPRESSURE: 42626000 25.9717 -487.46 -82.3363 -526.908 -180.132 237.984 -87.67 -106.508 260.463 PRESSAVG: 42626000 2.7424 -7.15226 68.8554 -7.15226 29.4762 -35.6604 68.8554 -35.6604 5.57732 GPRESSAVG: 42626000 2.50423 -5.925 68.6261 -8.52167 30.9793 -33.687 69.3018 -37.2295 4.06283 TIMING: 42626000 CPU: 36523.4, 0.00928749/step Wall: 36523.4, 0.00928749/step, 19.0239 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42626000 1864.0394 10549.5249 6903.2554 84.7725 -81362.1020 584.8063 0.0000 0.0000 24439.6263 -36936.0773 310.5820 -61375.7036 -36757.1492 309.9126 20.7310 35.4341 349509.1988 12.5986 12.5154 PRESSURE: 42626500 418.478 -142.158 -127.654 -142.158 385.256 429.47 -127.654 429.47 608.915 GPRESSURE: 42626500 612.132 -75.13 -143.449 -23.9836 384.797 473.14 -105.065 187.071 473.529 PRESSAVG: 42626500 -19.7044 -63.0822 -24.8851 -63.0822 -3.00767 26.5007 -24.8851 26.5007 -4.14191 GPRESSAVG: 42626500 -20.4295 -63.4504 -23.7698 -62.3288 0.0137036 28.3234 -24.6588 24.9846 -3.45888 TIMING: 42626500 CPU: 36528.1, 0.00926909/step Wall: 36528.1, 0.00926909/step, 18.9849 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42626500 1895.2848 10359.4618 6878.1824 80.0238 -81378.8191 683.9350 0.0000 0.0000 24499.3196 -36982.6116 311.3405 -61481.9312 -36805.3985 311.4723 470.8833 490.1524 350820.0205 -8.9513 -7.9582 LDB: ============= START OF LOAD BALANCING ============== 36530.5 LDB: ============== END OF LOAD BALANCING =============== 36530.5 LDB: =============== DONE WITH MIGRATION ================ 36530.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36530.9 LDB: Largest compute 1898 load 0.040982 is 12.5% of average load 0.329164 LDB: Average compute 0.011244 is 3.4% of average load 0.329164 LDB: TIME 36530.9 LOAD: AVG 0.329164 MAX 0.354283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36530.9 LOAD: AVG 0.329164 MAX 0.354283 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36530.9 LOAD: AVG 0.329164 MAX 0.347062 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36530.9 LDB: =============== DONE WITH MIGRATION ================ 36530.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42627000 -979.929 -212.937 90.4668 -212.937 -356.587 241.382 90.4668 241.382 -781.961 GPRESSURE: 42627000 -772.099 -113.463 141.044 -152.206 -446.559 254.696 89.3311 267.546 -809.356 PRESSAVG: 42627000 -63.6115 45.042 16.9585 45.042 53.722 3.75969 16.9585 3.75969 19.4712 GPRESSAVG: 42627000 -60.7916 46.7219 16.0825 44.0548 52.4845 3.70964 17.8159 5.22787 19.0229 TIMING: 42627000 CPU: 36532.7, 0.00923684/step Wall: 36532.7, 0.00923684/step, 18.9176 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42627000 1930.0748 10334.8993 6867.9214 95.5845 -81033.3616 248.2371 0.0000 0.0000 24334.3440 -37222.3005 309.2440 -61556.6445 -37049.0118 309.2646 -706.1589 -676.0049 351870.3028 3.1939 3.5719 PRESSURE: 42627500 410.163 58.8159 -93.6444 58.8159 475.686 -152.333 -93.6444 -152.333 426.175 GPRESSURE: 42627500 374.599 119.116 -131.25 -104.528 632.33 -150.416 -191.857 -140.892 345.277 PRESSAVG: 42627500 -82.826 2.10536 -33.0192 2.10536 60.7505 12.2896 -33.0192 12.2896 1.12289 GPRESSAVG: 42627500 -83.6092 3.29304 -31.5841 4.25096 62.8657 13.0904 -34.6945 13.3825 -0.252588 TIMING: 42627500 CPU: 36537.3, 0.00924981/step Wall: 36537.3, 0.00924981/step, 18.9428 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42627500 1881.7348 10352.9823 6887.4746 91.7473 -81599.9350 750.6318 0.0000 0.0000 24591.3791 -37043.9851 312.5104 -61635.3643 -36874.2794 309.1663 437.3410 450.7355 350049.5176 -6.9842 -6.9987 PRESSURE: 42628000 -402.528 -40.7815 220.627 -40.7815 -375.37 -2.2468 220.627 -2.2468 -639.232 GPRESSURE: 42628000 -345.188 115.173 116.901 -64.2479 -296.692 72.945 221.686 -173.212 -642.329 PRESSAVG: 42628000 -13.283 -2.99407 4.44567 -2.99407 42.2329 5.34967 4.44567 5.34967 5.27649 GPRESSAVG: 42628000 -13.4851 -2.68754 3.29655 -4.08607 39.222 5.19793 3.6557 3.29174 5.31351 TIMING: 42628000 CPU: 36542, 0.00929263/step Wall: 36542, 0.00929263/step, 19.0292 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42628000 1878.9344 10455.7711 6886.0751 82.4078 -81336.9773 573.4586 0.0000 0.0000 24416.9865 -37043.3438 310.2942 -61460.3304 -36870.1894 310.1668 -472.3768 -428.0695 351389.2811 11.4088 10.3502 LDB: ============= START OF LOAD BALANCING ============== 36545.4 LDB: ============== END OF LOAD BALANCING =============== 36545.4 LDB: =============== DONE WITH MIGRATION ================ 36545.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36545.7 LDB: Largest compute 3020 load 0.042802 is 13.0% of average load 0.329894 LDB: Average compute 0.011247 is 3.4% of average load 0.329894 LDB: TIME 36545.7 LOAD: AVG 0.329894 MAX 0.353137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36545.7 LOAD: AVG 0.329894 MAX 0.353137 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36545.7 LOAD: AVG 0.329894 MAX 0.347533 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36545.7 LDB: =============== DONE WITH MIGRATION ================ 36545.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42628500 -331.729 -441.633 -199.499 -441.633 292.692 -63.3444 -199.499 -63.3444 49.3092 GPRESSURE: 42628500 -159.496 -326.135 -166.701 -505.496 167.342 -60.945 -258.136 -162.414 16.163 PRESSAVG: 42628500 -65.2524 -98.0795 29.7815 -98.0795 36.2642 -4.12297 29.7815 -4.12297 26.4921 GPRESSAVG: 42628500 -64.8727 -99.3102 29.0579 -98.79 35.5594 -3.12464 29.5681 -4.31548 25.6404 TIMING: 42628500 CPU: 36546.6, 0.0092601/step Wall: 36546.6, 0.0092601/step, 18.9613 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42628500 1901.3243 10503.7883 6954.1743 88.8792 -81508.5463 568.0337 0.0000 0.0000 24450.5047 -37041.8417 310.7202 -61492.3464 -36861.0623 311.1801 3.4242 8.0028 349591.6577 -0.8321 -1.2243 PRESSURE: 42629000 15.707 -325.856 -88.8452 -325.856 -224.514 -1.18117 -88.8452 -1.18117 309.354 GPRESSURE: 42629000 4.71317 -386.659 -68.4757 -127.809 -75.1176 147.303 -56.0823 17.0048 257.499 PRESSAVG: 42629000 27.9879 -56.3636 6.37221 -56.3636 63.4214 -45.9492 6.37221 -45.9492 -17.4942 GPRESSAVG: 42629000 27.6035 -56.5142 6.00411 -57.1323 63.8157 -45.4038 8.06969 -44.1271 -17.6734 TIMING: 42629000 CPU: 36551.2, 0.00926926/step Wall: 36551.2, 0.00926926/step, 18.9788 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42629000 1864.7844 10401.7558 6904.1453 81.6320 -81155.4287 563.5410 0.0000 0.0000 24465.9196 -36873.6507 310.9161 -61339.5702 -36696.8474 311.1007 33.5160 62.3648 350889.0474 24.6384 24.5819 PRESSURE: 42629500 77.5351 -99.5219 -295.484 -99.5219 31.6084 -32.7901 -295.484 -32.7901 -141.475 GPRESSURE: 42629500 100.749 7.94843 -91.6158 -292.734 95.0628 9.2449 -434.234 1.33144 -176.382 PRESSAVG: 42629500 -2.50086 -65.8739 -13.333 -65.8739 28.7748 -23.9699 -13.333 -23.9699 7.16835 GPRESSAVG: 42629500 -2.2368 -65.2809 -13.6391 -65.9443 29.6108 -24.2157 -14.0286 -23.7201 5.80146 TIMING: 42629500 CPU: 36555.9, 0.00932589/step Wall: 36555.9, 0.00932589/step, 19.0935 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42629500 1891.4392 10495.5845 6905.9382 81.7469 -81299.1818 707.8085 0.0000 0.0000 24405.9649 -36810.6997 310.1542 -61216.6646 -36630.7438 311.5977 -10.7772 6.4765 352516.0316 11.1474 11.0585 LDB: ============= START OF LOAD BALANCING ============== 36560.2 LDB: ============== END OF LOAD BALANCING =============== 36560.2 LDB: =============== DONE WITH MIGRATION ================ 36560.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36560.6 LDB: Largest compute 454 load 0.046739 is 14.2% of average load 0.329192 LDB: Average compute 0.011244 is 3.4% of average load 0.329192 LDB: TIME 36560.6 LOAD: AVG 0.329192 MAX 0.369954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36560.6 LOAD: AVG 0.329192 MAX 0.369954 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36560.6 LOAD: AVG 0.329192 MAX 0.347044 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36560.6 LDB: =============== DONE WITH MIGRATION ================ 36560.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42630000 WRITING COORDINATES TO RESTART FILE AT STEP 42630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42630000 -4.23585 -118.264 -206.551 -118.264 103.316 26.1704 -206.551 26.1704 -57.8192 GPRESSURE: 42630000 58.2797 -180.356 -336.473 -73.0313 87.0088 -31.5645 -37.5861 123.819 35.355 PRESSAVG: 42630000 -9.86114 -18.5164 -78.4646 -18.5164 -34.062 22.462 -78.4646 22.462 -1.40286 GPRESSAVG: 42630000 -10.334 -22.0075 -78.3486 -19.1225 -33.5594 22.3332 -79.4207 24.0315 -1.68403 TIMING: 42630000 CPU: 36560.6, 0.00932538/step Wall: 36560.6, 0.00932538/step, 19.0911 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42630000 1944.8094 10475.7701 6893.4737 86.8229 -81459.5887 540.4945 0.0000 0.0000 24363.3479 -37154.8701 309.6126 -61518.2181 -36972.4866 310.6020 13.7538 60.2145 349719.8112 -15.1087 -15.1925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42630000 PRESSURE: 42630500 -391.73 -141.851 -10.5 -141.851 -241.189 271.034 -10.5 271.034 -202.867 GPRESSURE: 42630500 -367.984 -71.641 -106.604 115.21 -240.189 171.482 -218.175 55.4377 -148.243 PRESSAVG: 42630500 12.836 -73.7733 -50.3403 -73.7733 -32.9976 -16.1347 -50.3403 -16.1347 26.8136 GPRESSAVG: 42630500 13.4104 -72.9661 -51.4285 -73.3336 -34.3554 -15.66 -48.9425 -19.1817 28.6838 TIMING: 42630500 CPU: 36565.2, 0.00918605/step Wall: 36565.2, 0.00918604/step, 18.8046 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42630500 1945.3513 10540.6152 6912.1872 90.3336 -81468.6590 512.1170 0.0000 0.0000 24357.5685 -37110.4863 309.5391 -61468.0548 -36937.9214 310.2165 -278.5955 -252.1389 349482.2889 2.2173 2.5796 PRESSURE: 42631000 -958.553 292.989 -16.3741 292.989 -83.5 -342.877 -16.3741 -342.877 -613.147 GPRESSURE: 42631000 -813.793 264.233 -191.636 123.468 -202.272 -382.262 41.6088 -148.953 -608.532 PRESSAVG: 42631000 -40.4275 -37.7496 -18.819 -37.7496 64.1804 44.1871 -18.819 44.1871 1.58965 GPRESSAVG: 42631000 -41.4784 -36.47 -18.6178 -37.4174 64.3879 43.5532 -20.0898 42.3004 1.3922 TIMING: 42631000 CPU: 36569.8, 0.00920834/step Wall: 36569.8, 0.00920834/step, 18.849 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42631000 1931.4322 10547.7481 6895.8589 92.1249 -81493.0976 619.0129 0.0000 0.0000 24449.4225 -36957.4981 310.7064 -61406.9205 -36776.2848 310.1005 -551.7334 -541.5324 350114.7209 8.4475 8.1006 LDB: ============= START OF LOAD BALANCING ============== 36575 LDB: ============== END OF LOAD BALANCING =============== 36575 LDB: =============== DONE WITH MIGRATION ================ 36575 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36575.4 LDB: Largest compute 3084 load 0.041434 is 12.6% of average load 0.328749 LDB: Average compute 0.011225 is 3.4% of average load 0.328749 LDB: TIME 36575.4 LOAD: AVG 0.328749 MAX 0.355546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36575.4 LOAD: AVG 0.328749 MAX 0.355546 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36575.4 LOAD: AVG 0.328749 MAX 0.346498 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36575.4 LDB: =============== DONE WITH MIGRATION ================ 36575.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42631500 414.211 131.811 286.015 131.811 340.735 -41.0598 286.015 -41.0598 272.013 GPRESSURE: 42631500 378.86 134.613 286.732 93.9055 408.527 -34.8815 220.677 59.3756 313.87 PRESSAVG: 42631500 -58.0451 -0.248132 30.002 -0.248132 -14.5231 37.6807 30.002 37.6807 10.1887 GPRESSAVG: 42631500 -59.4487 -2.14475 30.2936 0.798918 -14.5914 38.7274 29.5961 36.0186 9.76505 TIMING: 42631500 CPU: 36574.4, 0.00927748/step Wall: 36574.4, 0.00927748/step, 18.9892 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42631500 1911.4247 10522.1518 6918.3045 104.0991 -81780.1404 824.8802 0.0000 0.0000 24429.7364 -37069.5437 310.4563 -61499.2801 -36902.0846 310.9908 342.3196 367.0860 349896.0241 -20.7932 -21.4250 PRESSURE: 42632000 -286.645 -101.525 -265.856 -101.525 -98.8352 -33.1097 -265.856 -33.1097 122.445 GPRESSURE: 42632000 -244.278 20.797 -172.89 -85.5124 -170.811 -59.7711 -299.25 -112.468 180.009 PRESSAVG: 42632000 19.4882 -1.29979 70.7013 -1.29979 26.3181 -52.0244 70.7013 -52.0244 -4.87528 GPRESSAVG: 42632000 20.3529 0.185263 69.6303 -1.94565 25.6322 -52.04 71.0471 -53.5301 -4.3812 TIMING: 42632000 CPU: 36579.1, 0.00931925/step Wall: 36579.1, 0.00931925/step, 19.0734 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42632000 1901.5814 10387.0715 6848.4718 79.0398 -81394.7951 606.1906 0.0000 0.0000 24331.2226 -37241.2174 309.2043 -61572.4400 -37064.5812 310.6815 -87.6786 -78.3597 350199.9911 13.6437 13.8680 PRESSURE: 42632500 -132.326 -164.058 180.739 -164.058 -207.261 311.886 180.739 311.886 14.6606 GPRESSURE: 42632500 -65.228 -212.999 55.9081 -117.936 -214.637 267.029 224.825 206.083 -51.8464 PRESSAVG: 42632500 32.0122 28.8388 20.1112 28.8388 -30.4784 2.59261 20.1112 2.59261 21.8579 GPRESSAVG: 42632500 32.3242 27.6996 20.9183 28.642 -31.2035 2.75741 20.9512 4.04113 20.4083 TIMING: 42632500 CPU: 36583.7, 0.00928724/step Wall: 36583.7, 0.00928724/step, 19.0066 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42632500 1939.1459 10485.6339 6833.5670 105.3174 -81694.4747 645.0069 0.0000 0.0000 24410.9166 -37274.8870 310.2171 -61685.8036 -37096.0210 309.8396 -108.3088 -110.5706 350647.7130 7.7973 7.1763 LDB: ============= START OF LOAD BALANCING ============== 36589.9 LDB: ============== END OF LOAD BALANCING =============== 36589.9 LDB: =============== DONE WITH MIGRATION ================ 36589.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36590.2 LDB: Largest compute 1084 load 0.040694 is 12.4% of average load 0.329100 LDB: Average compute 0.011237 is 3.4% of average load 0.329100 LDB: TIME 36590.2 LOAD: AVG 0.3291 MAX 0.354182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36590.2 LOAD: AVG 0.3291 MAX 0.354182 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36590.2 LOAD: AVG 0.3291 MAX 0.346879 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36590.2 LDB: =============== DONE WITH MIGRATION ================ 36590.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42633000 270.523 -317.55 -75.0897 -317.55 371.089 -45.313 -75.0897 -45.313 338.126 GPRESSURE: 42633000 441.388 -249.04 -102.11 -383.415 274.576 110.713 -19.73 125.623 277.066 PRESSAVG: 42633000 0.0406693 -32.0124 -3.33836 -32.0124 2.04838 -3.28888 -3.33836 -3.28888 32.1425 GPRESSAVG: 42633000 -0.957021 -28.7247 -4.30973 -32.924 2.16746 -3.27921 -3.45533 -3.5904 31.6814 TIMING: 42633000 CPU: 36588.3, 0.00927856/step Wall: 36588.3, 0.00927856/step, 18.9875 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42633000 1834.0872 10450.2457 6868.1038 86.0721 -81583.2215 581.6374 0.0000 0.0000 24537.4569 -37225.6185 311.8252 -61763.0754 -37048.8738 309.5998 326.5793 331.0098 350580.1186 11.4105 10.9640 PRESSURE: 42633500 396.44 -89.3137 58.0901 -89.3137 12.2733 -115.523 58.0901 -115.523 209.393 GPRESSURE: 42633500 432.077 -58.0037 106.567 -181.004 1.54124 -66.0228 -26.0734 106.612 231.931 PRESSAVG: 42633500 50.0811 -11.8734 41.7671 -11.8734 -65.4678 58.2909 41.7671 58.2909 20.385 GPRESSAVG: 42633500 52.1106 -12.2922 42.7799 -11.8644 -66.1566 58.1747 39.498 57.5894 20.4003 TIMING: 42633500 CPU: 36593, 0.00923639/step Wall: 36593, 0.00923639/step, 18.9 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42633500 1882.2672 10494.5791 6948.6775 86.9524 -81371.8474 535.1425 0.0000 0.0000 24278.1418 -37146.0869 308.5298 -61424.2287 -36966.9830 310.6502 206.0353 221.8498 350481.7472 1.6661 2.1181 PRESSURE: 42634000 64.5307 -189.729 -209.477 -189.729 48.7437 102.548 -209.477 102.548 260.135 GPRESSURE: 42634000 80.9838 -423.882 -140.624 -179.557 111.116 219.881 -147.697 95.7216 319.737 PRESSAVG: 42634000 49.1206 29.6924 -21.1261 29.6924 -64.6683 -33.1233 -21.1261 -33.1233 -3.55889 GPRESSAVG: 42634000 49.4078 28.6556 -19.4874 31.3554 -66.0066 -33.7248 -23.0871 -34.5269 -3.51578 TIMING: 42634000 CPU: 36597.6, 0.00929071/step Wall: 36597.6, 0.0092907/step, 19.0098 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42634000 1885.5992 10293.3102 6936.8200 78.8172 -81697.8386 811.2504 0.0000 0.0000 24545.9199 -37146.1217 311.9327 -61692.0416 -36964.9414 310.4587 124.4696 170.6124 350754.8475 -6.3689 -6.7049 PRESSURE: 42634500 209.954 310.72 -181.758 310.72 -41.1459 334.546 -181.758 334.546 15.0191 GPRESSURE: 42634500 315.656 210.474 -141.529 129.482 -103.669 252.53 -56.3177 102.108 83.3036 PRESSAVG: 42634500 21.8841 50.003 -2.9031 50.003 -44.0261 17.7738 -2.9031 17.7738 -2.75805 GPRESSAVG: 42634500 22.2915 48.7647 -3.45617 51.4597 -42.4917 16.5194 -2.02704 18.345 -3.10746 TIMING: 42634500 CPU: 36602.2, 0.00924539/step Wall: 36602.2, 0.00924539/step, 18.9158 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42634500 1935.3663 10453.6372 6858.9046 82.0379 -81792.1023 712.0152 0.0000 0.0000 24404.5613 -37345.5799 310.1363 -61750.1412 -37172.5460 309.3975 61.2757 98.4300 349161.8578 -8.3000 -7.7692 LDB: ============= START OF LOAD BALANCING ============== 36604.7 LDB: ============== END OF LOAD BALANCING =============== 36604.7 LDB: =============== DONE WITH MIGRATION ================ 36604.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36605.1 LDB: Largest compute 454 load 0.044190 is 13.4% of average load 0.330239 LDB: Average compute 0.011265 is 3.4% of average load 0.330239 LDB: TIME 36605.1 LOAD: AVG 0.330239 MAX 0.358295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36605.1 LOAD: AVG 0.330239 MAX 0.358295 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36605.1 LOAD: AVG 0.330239 MAX 0.348093 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36605.1 LDB: =============== DONE WITH MIGRATION ================ 36605.1 Info: useSync: 1 useProxySync: 0 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 198.073 -235.894 -151.432 -235.894 -112.312 44.3657 -151.432 44.3657 -118.939 GPRESSURE: 42635000 158.705 -294.436 -180.293 -134.259 -29.8461 121.494 -124.195 69.2722 -141.345 PRESSAVG: 42635000 18.5007 -5.03509 -13.4033 -5.03509 -30.9905 1.06713 -13.4033 1.06713 9.26332 GPRESSAVG: 42635000 16.5609 -4.3751 -14.4713 -2.39707 -30.6063 1.72847 -14.1914 -1.1759 8.66763 TIMING: 42635000 CPU: 36606.9, 0.00933937/step Wall: 36606.9, 0.00933937/step, 19.1068 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42635000 1921.9781 10352.7234 6846.4176 111.0673 -81534.7152 598.0629 0.0000 0.0000 24463.4108 -37241.0552 310.8842 -61704.4659 -37063.2489 309.6853 -11.0595 -4.1622 350970.1667 -1.0755 -1.7926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42635000 PRESSURE: 42635500 211.398 -197.489 121.627 -197.489 -100.29 1.92269 121.627 1.92269 264.62 GPRESSURE: 42635500 231.527 -38.8592 222.82 -284.223 -78.2825 70.8749 -56.1455 -128.471 212.004 PRESSAVG: 42635500 -25.156 -65.9173 12.0138 -65.9173 2.55715 -28.1103 12.0138 -28.1103 15.1391 GPRESSAVG: 42635500 -24.1633 -65.2866 10.6421 -68.7595 2.56922 -28.3665 14.674 -30.7078 16.104 TIMING: 42635500 CPU: 36611.5, 0.00930006/step Wall: 36611.5, 0.00930006/step, 19.0251 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42635500 1920.6154 10484.3193 6921.2916 98.1904 -81560.2961 737.5374 0.0000 0.0000 24228.4182 -37169.9238 307.8979 -61398.3420 -36985.6230 309.9538 125.2427 121.7493 349985.5104 -2.4866 -1.8300 PRESSURE: 42636000 -280.327 131.531 -225.295 131.531 -227.633 -149.83 -225.295 -149.83 -499.311 GPRESSURE: 42636000 -301.665 302.447 -296.661 103.322 -226.803 -139.527 -56.0951 -243.971 -387.601 PRESSAVG: 42636000 4.74298 81.2616 95.4059 81.2616 52.9744 -3.60483 95.4059 -3.60483 7.80519 GPRESSAVG: 42636000 6.19038 81.4964 94.689 82.6225 54.0648 -4.72842 96.1662 -0.530243 7.71921 TIMING: 42636000 CPU: 36616.2, 0.0092884/step Wall: 36616.2, 0.00928841/step, 19 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42636000 1919.6962 10523.0762 6849.2937 89.5891 -81514.1674 484.5664 0.0000 0.0000 24448.0086 -37199.9371 310.6885 -61647.9457 -37016.7674 310.4026 -335.7572 -305.3563 348561.8912 21.8409 22.6581 LDB: ============= START OF LOAD BALANCING ============== 36619.6 LDB: ============== END OF LOAD BALANCING =============== 36619.6 LDB: =============== DONE WITH MIGRATION ================ 36619.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36620 LDB: Largest compute 454 load 0.045253 is 13.7% of average load 0.329736 LDB: Average compute 0.011241 is 3.4% of average load 0.329736 LDB: TIME 36620 LOAD: AVG 0.329736 MAX 0.357417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36620 LOAD: AVG 0.329736 MAX 0.357417 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36620 LOAD: AVG 0.329736 MAX 0.345599 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36620 LDB: =============== DONE WITH MIGRATION ================ 36620 Info: useSync: 1 useProxySync: 0 PRESSURE: 42636500 117.197 229.264 399.637 229.264 23.2408 -319.708 399.637 -319.708 -93.899 GPRESSURE: 42636500 118.204 352.69 441.274 154.157 -188.442 -322.929 404.234 -228.671 180.887 PRESSAVG: 42636500 17.3199 46.5322 0.273258 46.5322 33.2336 18.9017 0.273258 18.9017 -3.83105 GPRESSAVG: 42636500 15.2585 45.9517 0.508303 45.8049 32.6817 19.444 -1.47823 17.3956 -3.35556 TIMING: 42636500 CPU: 36620.8, 0.00931595/step Wall: 36620.8, 0.00931594/step, 19.055 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42636500 1908.9028 10446.5019 6949.8347 72.5979 -81556.4368 653.0804 0.0000 0.0000 24298.3987 -37227.1204 308.7872 -61525.5191 -37058.3814 309.4613 15.5131 36.8831 350104.5863 15.5742 14.8615 PRESSURE: 42637000 -44.5792 -220.252 96.9307 -220.252 40.6003 280.287 96.9307 280.287 114.224 GPRESSURE: 42637000 -135.578 -49.84 140.319 -133.193 94.3375 218.571 -2.17713 198.95 211.156 PRESSAVG: 42637000 68.6791 14.4263 -52.9243 14.4263 -25.4303 -37.8656 -52.9243 -37.8656 -14.1541 GPRESSAVG: 42637000 70.3429 14.3569 -52.7303 14.865 -24.5321 -36.3086 -51.9134 -37.2115 -13.8514 TIMING: 42637000 CPU: 36625.5, 0.00930583/step Wall: 36625.5, 0.00930583/step, 19.033 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42637000 1914.6970 10383.0533 6874.0309 87.5295 -81664.1943 693.2658 0.0000 0.0000 24540.1857 -37171.4322 311.8599 -61711.6178 -36994.7916 310.3509 36.7483 56.6384 350732.1894 9.6982 10.6532 PRESSURE: 42637500 -67.4874 360.652 330.988 360.652 218.941 -37.2546 330.988 -37.2546 -343.963 GPRESSURE: 42637500 -77.3942 389.845 483.895 253.538 205.285 -42.7978 172.195 -132.248 -279.166 PRESSAVG: 42637500 9.58057 -22.6378 -15.2298 -22.6378 -1.17322 -25.5305 -15.2298 -25.5305 -16.1363 GPRESSAVG: 42637500 9.30187 -23.5783 -16.0053 -20.0352 0.560693 -24.2075 -16.119 -26.8795 -15.2393 TIMING: 42637500 CPU: 36630.2, 0.00933387/step Wall: 36630.2, 0.00933387/step, 19.0891 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42637500 1886.7662 10392.0379 6909.2652 93.5606 -81568.1443 716.2375 0.0000 0.0000 24407.2658 -37163.0109 310.1707 -61570.2767 -36985.2498 310.5821 -64.1698 -50.4252 351255.7308 -2.5763 -1.7922 LDB: ============= START OF LOAD BALANCING ============== 36634.5 LDB: ============== END OF LOAD BALANCING =============== 36634.5 LDB: =============== DONE WITH MIGRATION ================ 36634.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36634.9 LDB: Largest compute 3084 load 0.043551 is 13.3% of average load 0.327313 LDB: Average compute 0.011200 is 3.4% of average load 0.327313 LDB: TIME 36634.9 LOAD: AVG 0.327313 MAX 0.357428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36634.9 LOAD: AVG 0.327313 MAX 0.357428 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36634.9 LOAD: AVG 0.327313 MAX 0.344974 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36634.9 LDB: =============== DONE WITH MIGRATION ================ 36634.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42638000 129.229 152.06 111.885 152.06 -300.342 162.553 111.885 162.553 -245.154 GPRESSURE: 42638000 131.623 200.159 -42.8825 298.644 -303.077 182.987 152.082 28.9482 -211.319 PRESSAVG: 42638000 38.6062 -8.64259 -6.92722 -8.64259 -39.6489 -38.236 -6.92722 -38.236 4.89708 GPRESSAVG: 42638000 39.2219 -9.48132 -8.22497 -8.30558 -42.7027 -40.2175 -6.61736 -39.4166 3.67551 TIMING: 42638000 CPU: 36634.8, 0.00933767/step Wall: 36634.8, 0.00933767/step, 19.0955 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42638000 1908.3015 10371.9379 6902.9850 87.4440 -81493.8302 515.9027 0.0000 0.0000 24346.3112 -37360.9479 309.3961 -61707.2591 -37181.3098 309.0765 -138.7556 -127.5909 351196.1354 1.2848 0.0649 PRESSURE: 42638500 250.704 -43.6922 353.452 -43.6922 -290.309 -438.151 353.452 -438.151 170.34 GPRESSURE: 42638500 242.898 -26.1129 364.967 -83.3962 -251.768 -482.376 227.338 -443.171 176.076 PRESSAVG: 42638500 41.184 12.9962 -20.0634 12.9962 -66.694 -40.9458 -20.0634 -40.9458 -14.7082 GPRESSAVG: 42638500 42.6599 14.2664 -20.9675 14.2736 -65.6435 -41.1963 -19.1458 -40.5492 -14.875 TIMING: 42638500 CPU: 36639.5, 0.00930109/step Wall: 36639.5, 0.00930109/step, 19.0194 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42638500 1960.1632 10458.9729 6918.4684 99.1153 -81700.0759 806.9958 0.0000 0.0000 24436.2229 -37020.1374 310.5387 -61456.3603 -36843.5931 309.6838 43.5783 55.7352 351584.0445 -13.4061 -12.6195 PRESSURE: 42639000 -170.582 -52.75 13.7386 -52.75 -695.645 -238.861 13.7386 -238.861 -127.463 GPRESSURE: 42639000 -256.906 -124.113 -51.6618 49.656 -603.373 -123.131 -8.55538 -347.069 -138.274 PRESSAVG: 42639000 50.8728 -45.0485 -28.248 -45.0485 -17.0374 12.548 -28.248 12.548 -26.7853 GPRESSAVG: 42639000 49.5097 -44.7768 -27.7248 -47.4883 -16.8778 12.8909 -27.0634 12.8667 -27.2203 TIMING: 42639000 CPU: 36644.1, 0.0093047/step Wall: 36644.1, 0.0093047/step, 19.0255 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42639000 1922.2586 10584.9938 6887.0179 83.8759 -81487.8173 494.2830 0.0000 0.0000 24391.4366 -37123.9515 309.9695 -61515.3881 -36943.6755 310.4520 -331.2300 -332.8511 351465.7896 2.3500 1.8038 LDB: ============= START OF LOAD BALANCING ============== 36649.4 LDB: ============== END OF LOAD BALANCING =============== 36649.4 LDB: =============== DONE WITH MIGRATION ================ 36649.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36649.8 LDB: Largest compute 1084 load 0.043847 is 13.3% of average load 0.328624 LDB: Average compute 0.011197 is 3.4% of average load 0.328624 LDB: TIME 36649.8 LOAD: AVG 0.328624 MAX 0.350507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36649.8 LOAD: AVG 0.328624 MAX 0.350507 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36649.8 LOAD: AVG 0.328624 MAX 0.346258 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36649.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36649.8 PRESSURE: 42639500 -15.2959 43.468 -205.247 43.468 -123.916 170.9 -205.247 170.9 -194.903 GPRESSURE: 42639500 67.5708 103.975 -109.298 135.277 -148.161 156.371 -268.279 117.18 -230.483 PRESSAVG: 42639500 34.9742 22.8896 -78.9046 22.8896 -28.6295 19.0976 -78.9046 19.0976 24.3445 GPRESSAVG: 42639500 37.2434 23.1408 -77.7534 21.2556 -28.0135 16.7059 -80.8731 19.9723 23.0141 TIMING: 42639500 CPU: 36648.8, 0.00929072/step Wall: 36648.8, 0.00929072/step, 18.9956 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42639500 1983.2803 10624.1679 6834.7053 100.3069 -81676.8442 801.6476 0.0000 0.0000 24494.9014 -36837.8348 311.2844 -61332.7362 -36653.4973 311.2187 -111.3716 -103.6908 350951.6188 10.2297 10.7480 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 -158.729 136.401 29.546 136.401 264.308 1.51865 29.546 1.51865 47.376 GPRESSURE: 42640000 -78.1488 11.548 102.29 147.79 218.641 17.0672 47.7433 -77.9921 61.0423 PRESSAVG: 42640000 -63.1705 7.01068 15.8863 7.01068 -0.355821 -40.1579 15.8863 -40.1579 14.0644 GPRESSAVG: 42640000 -62.9279 5.18992 14.5823 4.43366 -1.79132 -38.8614 16.9237 -40.4766 14.7917 TIMING: 42640000 CPU: 36653.4, 0.00933361/step Wall: 36653.4, 0.00933361/step, 19.0821 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42640000 1861.8935 10440.6773 6847.2020 90.2091 -81670.3922 684.3927 0.0000 0.0000 24418.7831 -37327.2344 310.3171 -61746.0175 -37157.6995 310.2965 50.9850 67.1782 350290.6148 -16.4873 -16.6425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42640000 PRESSURE: 42640500 83.5316 377.074 -161.839 377.074 172.425 165.799 -161.839 165.799 -184.146 GPRESSURE: 42640500 15.3196 343.006 -83.4002 420.223 229.312 51.1828 -135.218 154.759 -144.312 PRESSAVG: 42640500 -39.1403 64.2165 54.6601 64.2165 35.4655 19.154 54.6601 19.154 32.4768 GPRESSAVG: 42640500 -38.9411 64.1868 52.2106 64.5654 36.0999 19.1153 56.1185 17.3813 32.2698 TIMING: 42640500 CPU: 36658.1, 0.00923967/step Wall: 36658.1, 0.00923967/step, 18.8887 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42640500 1899.2778 10520.6718 6865.1506 88.6920 -81548.4482 582.0725 0.0000 0.0000 24381.2261 -37211.3575 309.8398 -61592.5835 -37033.8608 309.7626 23.9368 33.4398 351220.9014 9.6007 9.8095 LDB: ============= START OF LOAD BALANCING ============== 36664.2 LDB: ============== END OF LOAD BALANCING =============== 36664.2 LDB: =============== DONE WITH MIGRATION ================ 36664.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36664.6 LDB: Largest compute 1084 load 0.043020 is 13.1% of average load 0.328888 LDB: Average compute 0.011241 is 3.4% of average load 0.328888 LDB: TIME 36664.6 LOAD: AVG 0.328888 MAX 0.351094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36664.6 LOAD: AVG 0.328888 MAX 0.351094 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36664.6 LOAD: AVG 0.328888 MAX 0.346493 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36664.6 LDB: =============== DONE WITH MIGRATION ================ 36664.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42641000 257.993 52.0435 -359.809 52.0435 529.508 -361.189 -359.809 -361.189 -17.1707 GPRESSURE: 42641000 407.654 -11.293 -249.407 96.7081 400.985 -270.103 -402.444 -225.405 15.04 PRESSAVG: 42641000 41.3965 -30.791 -10.05 -30.791 -66.965 -26.4998 -10.05 -26.4998 4.5667 GPRESSAVG: 42641000 41.0796 -27.1782 -9.3431 -31.1041 -67.6196 -25.8373 -13.4506 -24.9638 5.21985 TIMING: 42641000 CPU: 36662.7, 0.00927854/step Wall: 36662.7, 0.00927854/step, 18.9669 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42641000 1845.1552 10370.3266 6845.0572 86.3655 -81729.6101 876.4684 0.0000 0.0000 24322.0990 -37384.1382 309.0884 -61706.2372 -37201.5980 309.5186 256.7768 274.5597 349760.0574 -7.0006 -7.1067 PRESSURE: 42641500 -387.759 292.915 98.2428 292.915 -417.461 -225.154 98.2428 -225.154 176.649 GPRESSURE: 42641500 -244.243 243.115 210.853 244.723 -448.887 -90.7769 109.88 -233.371 133.45 PRESSAVG: 42641500 -43.4995 -41.2051 28.9651 -41.2051 1.57657 -19.8011 28.9651 -19.8011 -21.6468 GPRESSAVG: 42641500 -44.927 -43.95 29.052 -39.5406 1.79784 -19.665 28.7308 -20.1171 -21.5089 TIMING: 42641500 CPU: 36667.3, 0.00924478/step Wall: 36667.3, 0.00924478/step, 18.8966 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42641500 1856.2248 10486.1317 6843.5032 82.6230 -81542.2374 755.4791 0.0000 0.0000 24303.5461 -37214.7296 308.8526 -61518.2757 -37043.0830 310.0065 -209.5237 -186.5604 351317.1552 -21.1899 -21.5460 PRESSURE: 42642000 34.7045 -75.9985 -434.102 -75.9985 -266.736 -190.382 -434.102 -190.382 322.212 GPRESSURE: 42642000 207.859 -61.9301 -178.211 -74.7132 -273.281 -167.32 -561.178 -341.66 241.092 PRESSAVG: 42642000 -6.82328 51.9765 -15.402 51.9765 1.71219 -11.393 -15.402 -11.393 -9.50481 GPRESSAVG: 42642000 -8.30212 53.1323 -16.2265 52.4894 2.54216 -9.14989 -16.4655 -11.4521 -9.73344 TIMING: 42642000 CPU: 36671.9, 0.00923433/step Wall: 36671.9, 0.00923433/step, 18.8739 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42642000 1839.6356 10457.7516 6842.4280 91.3548 -81570.0518 576.8544 0.0000 0.0000 24470.8984 -37291.1291 310.9794 -61762.0275 -37107.9702 309.3851 30.0603 58.5567 349763.5400 -4.8720 -5.1645 PRESSURE: 42642500 334.578 74.4477 -203.222 74.4477 384.597 300.955 -203.222 300.955 409.585 GPRESSURE: 42642500 272.732 69.6316 -267.426 36.7929 457.569 135.529 -260.553 327.86 451.806 PRESSAVG: 42642500 -48.0119 43.3726 -11.82 43.3726 28.6643 -2.98122 -11.82 -2.98122 8.17025 GPRESSAVG: 42642500 -47.3207 43.9955 -13.2321 41.9629 28.1366 -4.4384 -10.5942 -4.13204 9.28282 TIMING: 42642500 CPU: 36676.6, 0.00923384/step Wall: 36676.6, 0.00923384/step, 18.8717 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42642500 1933.8727 10409.0406 6838.6336 80.5567 -82024.1041 847.0666 0.0000 0.0000 24415.1752 -37499.7587 310.2712 -61914.9339 -37322.1745 309.6129 376.2533 394.0353 350600.6387 -3.7258 -3.3004 LDB: ============= START OF LOAD BALANCING ============== 36679 LDB: ============== END OF LOAD BALANCING =============== 36679 LDB: =============== DONE WITH MIGRATION ================ 36679 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36679.4 LDB: Largest compute 1084 load 0.041010 is 12.5% of average load 0.328741 LDB: Average compute 0.011240 is 3.4% of average load 0.328741 LDB: TIME 36679.4 LOAD: AVG 0.328741 MAX 0.352015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36679.4 LOAD: AVG 0.328741 MAX 0.352015 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36679.4 LOAD: AVG 0.328741 MAX 0.345762 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36679.4 LDB: =============== DONE WITH MIGRATION ================ 36679.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42643000 324.17 -252.523 -121.19 -252.523 80.5029 4.07281 -121.19 4.07281 -42.4214 GPRESSURE: 42643000 395.662 -314.222 -119.712 -188.541 103.783 85.0149 -138.355 -73.1659 -41.1545 PRESSAVG: 42643000 14.6526 -31.5792 -30.079 -31.5792 -16.4939 -5.67466 -30.079 -5.67466 21.3626 GPRESSAVG: 42643000 14.4436 -31.4531 -30.3508 -31.3817 -20.0396 -5.19975 -33.5264 -7.23553 21.842 TIMING: 42643000 CPU: 36681.2, 0.00921336/step Wall: 36681.2, 0.00921336/step, 18.8285 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42643000 1915.5422 10394.4288 6884.4146 94.2520 -81735.1058 853.3858 0.0000 0.0000 24454.8238 -37138.2586 310.7751 -61593.0824 -36967.2399 309.9828 120.7503 152.7635 349851.6310 6.5071 5.4153 PRESSURE: 42643500 510.943 34.9353 15.6754 34.9353 280.51 175.375 15.6754 175.375 437.787 GPRESSURE: 42643500 484.962 157.125 78.4032 -0.582819 227.731 145.755 157.427 98.3346 585.728 PRESSAVG: 42643500 2.54561 30.3219 -55.756 30.3219 5.41105 1.60449 -55.756 1.60449 14.4833 GPRESSAVG: 42643500 1.97795 32.0935 -53.0637 28.3145 7.08113 2.8377 -55.7186 2.49578 14.0596 TIMING: 42643500 CPU: 36685.8, 0.00930203/step Wall: 36685.8, 0.00930203/step, 19.0084 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42643500 1854.1685 10453.5177 6879.0407 89.1063 -81634.7769 804.7113 0.0000 0.0000 24614.4332 -36939.7992 312.8034 -61554.2324 -36765.5413 310.9298 409.7467 432.8072 349803.3899 7.4800 7.7062 PRESSURE: 42644000 -232.051 -159.128 172.818 -159.128 176.816 -86.8539 172.818 -86.8539 -409.339 GPRESSURE: 42644000 -119.664 -254.875 82.0637 -14.5572 116.759 4.11035 326.666 -221.6 -336.67 PRESSAVG: 42644000 45.5358 -6.423 -65.2566 -6.423 -40.36 30.9824 -65.2566 30.9824 17.955 GPRESSAVG: 42644000 44.8875 -8.99697 -67.547 -4.80337 -40.4548 30.7093 -65.0145 32.5763 17.5655 TIMING: 42644000 CPU: 36690.5, 0.00927186/step Wall: 36690.5, 0.00927186/step, 18.9455 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42644000 1899.3206 10536.2026 6843.9353 91.2165 -81421.4139 573.4620 0.0000 0.0000 24297.2958 -37179.9811 308.7732 -61477.2769 -37005.6963 311.3964 -154.8581 -113.1917 350101.7135 7.7103 7.3327 LDB: ============= START OF LOAD BALANCING ============== 36693.8 LDB: ============== END OF LOAD BALANCING =============== 36693.8 LDB: =============== DONE WITH MIGRATION ================ 36693.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36694.2 LDB: Largest compute 454 load 0.042545 is 12.9% of average load 0.329217 LDB: Average compute 0.011241 is 3.4% of average load 0.329217 LDB: TIME 36694.2 LOAD: AVG 0.329217 MAX 0.351118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36694.2 LOAD: AVG 0.329217 MAX 0.351118 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36694.2 LOAD: AVG 0.329217 MAX 0.346898 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36694.2 LDB: =============== DONE WITH MIGRATION ================ 36694.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42644500 -159.888 293.036 76.2358 293.036 -121.109 529.702 76.2358 529.702 -320.545 GPRESSURE: 42644500 -172.236 109.346 60.769 279.974 -27.1198 410.521 153.384 609.917 -335.438 PRESSAVG: 42644500 34.5042 0.0261017 -30.8543 0.0261017 14.0793 50.3246 -30.8543 50.3246 16.7774 GPRESSAVG: 42644500 35.1116 -0.6623 -28.7673 1.8645 14.0072 50.3939 -30.6696 50.1691 18.097 TIMING: 42644500 CPU: 36695.1, 0.00927102/step Wall: 36695.1, 0.00927102/step, 18.9425 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42644500 1902.3126 10551.7699 6914.3965 91.1820 -81465.1866 578.1799 0.0000 0.0000 24371.1210 -37056.2246 309.7114 -61427.3457 -36874.0193 310.4232 -200.5141 -178.2645 350845.2463 21.7870 22.4053 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 -53.6887 161.043 -346.962 161.043 319.068 160.863 -346.962 160.863 -96.1624 GPRESSURE: 42645000 -12.2405 130.657 -505.798 220.174 233.629 378.058 -250.481 143.176 20.1557 PRESSAVG: 42645000 31.476 -1.03868 -57.2938 -1.03868 25.763 47.2578 -57.2938 47.2578 -16.0836 GPRESSAVG: 42645000 33.0115 1.74944 -57.8247 -0.680827 27.2168 47.5043 -57.9613 46.47 -17.3923 TIMING: 42645000 CPU: 36699.7, 0.0092761/step Wall: 36699.7, 0.0092761/step, 18.9516 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42645000 1886.0217 10441.8260 6880.3754 80.0967 -81471.9125 763.4254 0.0000 0.0000 24324.9033 -37095.2640 309.1240 -61420.1673 -36912.2407 310.1229 56.4056 80.5147 350138.2284 13.7184 14.2787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42645000 PRESSURE: 42645500 59.5078 297.524 -177.946 297.524 -325.747 -181.424 -177.946 -181.424 50.4384 GPRESSURE: 42645500 50.8447 157.77 -117.903 111.276 -258.039 -318.179 -327.872 -12.4315 80.1487 PRESSAVG: 42645500 -26.5828 -27.6381 -99.9352 -27.6381 -36.1365 45.2288 -99.9352 45.2288 -21.1767 GPRESSAVG: 42645500 -28.1697 -29.4545 -99.9874 -29.1199 -36.5029 44.2894 -99.1095 45.8405 -20.397 TIMING: 42645500 CPU: 36704.3, 0.00922415/step Wall: 36704.3, 0.00922415/step, 18.8442 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42645500 1886.8528 10487.0464 6859.9029 81.3260 -81310.7241 602.8959 0.0000 0.0000 24307.2466 -37085.4534 308.8997 -61392.7000 -36905.3673 310.8669 -71.9336 -42.3484 351177.8236 -27.9653 -28.3565 LDB: ============= START OF LOAD BALANCING ============== 36708.6 LDB: ============== END OF LOAD BALANCING =============== 36708.6 LDB: =============== DONE WITH MIGRATION ================ 36708.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36709 LDB: Largest compute 3083 load 0.044022 is 13.4% of average load 0.329125 LDB: Average compute 0.011254 is 3.4% of average load 0.329125 LDB: TIME 36709 LOAD: AVG 0.329125 MAX 0.356456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36709 LOAD: AVG 0.329125 MAX 0.356456 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36709 LOAD: AVG 0.329125 MAX 0.346838 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36709 LDB: =============== DONE WITH MIGRATION ================ 36709 Info: useSync: 1 useProxySync: 0 PRESSURE: 42646000 298.571 -348.892 -86.3055 -348.892 -179.33 -84.3111 -86.3055 -84.3111 -82.2407 GPRESSURE: 42646000 265.443 -198.623 -107.673 -350.997 -87.2586 -43.7248 -16.7166 -163.945 -66.4042 PRESSAVG: 42646000 11.5734 -61.9301 14.1278 -61.9301 52.544 36.8778 14.1278 36.8778 20.6454 GPRESSAVG: 42646000 11.696 -60.2604 13.5784 -62.515 51.7427 38.0538 14.0633 35.8856 20.4474 TIMING: 42646000 CPU: 36709, 0.00925512/step Wall: 36709, 0.00925512/step, 18.9061 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42646000 1889.3717 10540.7342 6871.1818 91.9197 -81708.4484 731.4164 0.0000 0.0000 24424.8366 -37158.9880 310.3940 -61583.8246 -36980.5797 311.0092 12.3335 37.2602 349094.8014 28.2542 27.9620 PRESSURE: 42646500 -131.205 208.42 -8.5487 208.42 -432.616 -80.9695 -8.5487 -80.9695 -314.122 GPRESSURE: 42646500 -85.4663 121.093 1.79598 245.211 -459.918 -165.37 -49.6293 -153.969 -263.884 PRESSAVG: 42646500 22.5787 -47.1658 4.73163 -47.1658 7.67355 25.4427 4.73163 25.4427 -8.04222 GPRESSAVG: 42646500 22.235 -48.4921 4.57905 -45.6505 7.08663 23.6555 4.96424 25.4091 -8.03183 TIMING: 42646500 CPU: 36713.6, 0.00918072/step Wall: 36713.6, 0.00918072/step, 18.7529 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42646500 1919.5539 10408.4579 6872.3175 89.6012 -81838.4262 687.7429 0.0000 0.0000 24335.2567 -37525.4961 309.2556 -61860.7528 -37345.7810 309.8470 -292.6477 -269.7561 349344.4115 7.4034 7.0966 PRESSURE: 42647000 65.1431 -412.571 86.0938 -412.571 -612.84 173.77 86.0938 173.77 53.0919 GPRESSURE: 42647000 67.8165 -296.702 58.7956 -440.023 -388.643 131.836 -209.425 299.533 -105.973 PRESSAVG: 42647000 12.6433 -50.3612 33.0889 -50.3612 6.36615 27.0731 33.0889 27.0731 17.1385 GPRESSAVG: 42647000 13.7338 -49.7257 33.5981 -51.0234 6.99653 27.9691 30.0406 27.4293 16.9486 TIMING: 42647000 CPU: 36718.2, 0.00923717/step Wall: 36718.2, 0.00923717/step, 18.8669 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42647000 1933.4410 10511.5407 6888.8217 91.3943 -81603.0067 594.2289 0.0000 0.0000 24277.6873 -37305.8928 308.5240 -61583.5801 -37124.1268 308.8236 -164.8683 -142.2664 349537.8805 12.0493 12.5596 LDB: ============= START OF LOAD BALANCING ============== 36723.4 LDB: ============== END OF LOAD BALANCING =============== 36723.4 LDB: =============== DONE WITH MIGRATION ================ 36723.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36723.8 LDB: Largest compute 3084 load 0.044365 is 13.4% of average load 0.331495 LDB: Average compute 0.011280 is 3.4% of average load 0.331495 LDB: TIME 36723.8 LOAD: AVG 0.331495 MAX 0.357781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36723.8 LOAD: AVG 0.331495 MAX 0.357781 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36723.8 LOAD: AVG 0.331495 MAX 0.349524 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36723.8 LDB: =============== DONE WITH MIGRATION ================ 36723.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42647500 -188.013 -21.4055 35.2078 -21.4055 104.079 118.977 35.2078 118.977 -132.933 GPRESSURE: 42647500 -79.8373 92.3001 43.2171 141.465 24.4282 20.2001 29.6445 71.4924 -126.13 PRESSAVG: 42647500 -82.0531 -12.3485 7.23395 -12.3485 47.0914 20.2146 7.23395 20.2146 -8.40729 GPRESSAVG: 42647500 -82.8379 -11.4712 8.01453 -11.9513 44.9835 20.0979 8.04341 22.0006 -8.01604 TIMING: 42647500 CPU: 36722.8, 0.00924998/step Wall: 36722.8, 0.00924998/step, 18.8918 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42647500 1884.6231 10388.3971 6826.5421 83.4170 -81892.6394 651.2480 0.0000 0.0000 24392.5781 -37665.8340 309.9841 -62058.4122 -37486.0782 308.7960 -72.2892 -60.5131 349746.0488 -14.4563 -15.2901 PRESSURE: 42648000 344.254 -262.624 100.954 -262.624 -474.134 -201.688 100.954 -201.688 378.982 GPRESSURE: 42648000 306.789 -175.601 220.507 -374.786 -358.813 -135.427 -77.1737 -332.52 376.516 PRESSAVG: 42648000 17.3302 -14.5557 -30.0285 -14.5557 -3.27672 -30.0997 -30.0285 -30.0997 15.9311 GPRESSAVG: 42648000 17.8536 -13.9171 -29.4837 -15.1012 -2.82008 -29.2253 -27.6239 -28.5299 17.3727 TIMING: 42648000 CPU: 36727.5, 0.0092926/step Wall: 36727.5, 0.0092926/step, 18.9776 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42648000 1908.5569 10534.0138 6796.8910 96.6428 -81235.8932 360.7484 0.0000 0.0000 24144.3746 -37394.6656 306.8299 -61539.0402 -37221.4601 309.1977 83.0341 108.1641 348936.9893 9.9949 10.8021 PRESSURE: 42648500 377.413 -292.559 -721.222 -292.559 -139.135 180.982 -721.222 180.982 292.026 GPRESSURE: 42648500 491.852 -207.876 -676.46 -499.834 -102.096 298.439 -787.497 122.954 176.836 PRESSAVG: 42648500 71.8295 -25.5216 -4.17669 -25.5216 18.1996 7.11409 -4.17669 7.11409 3.01569 GPRESSAVG: 42648500 72.5415 -25.0135 -6.34819 -24.4284 17.8741 7.82684 -4.88743 4.2535 2.81168 TIMING: 42648500 CPU: 36732.1, 0.00926529/step Wall: 36732.1, 0.00926529/step, 18.9205 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42648500 1855.6421 10555.2376 6863.1542 83.1415 -81830.5549 753.0539 0.0000 0.0000 24491.5175 -37228.8081 311.2414 -61720.3256 -37053.8952 310.3839 176.7681 188.8641 350142.7387 31.0149 31.0757 LDB: ============= START OF LOAD BALANCING ============== 36738.2 LDB: ============== END OF LOAD BALANCING =============== 36738.2 LDB: =============== DONE WITH MIGRATION ================ 36738.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36738.6 LDB: Largest compute 1338 load 0.041283 is 12.6% of average load 0.328538 LDB: Average compute 0.011208 is 3.4% of average load 0.328538 LDB: TIME 36738.6 LOAD: AVG 0.328538 MAX 0.356167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36738.6 LOAD: AVG 0.328538 MAX 0.356167 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36738.6 LOAD: AVG 0.328538 MAX 0.345363 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36738.6 LDB: =============== DONE WITH MIGRATION ================ 36738.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42649000 -95.7959 68.4299 146.017 68.4299 551.093 3.14621 146.017 3.14621 -155.755 GPRESSURE: 42649000 47.4973 111.927 84.5756 -47.3938 392.871 -72.0196 106.614 -30.1764 -116.941 PRESSAVG: 42649000 29.5023 -30.8293 -3.81829 -30.8293 -36.4871 -41.064 -3.81829 -41.064 8.72584 GPRESSAVG: 42649000 29.2633 -29.8148 -3.40995 -33.1528 -36.2691 -40.7114 -1.76795 -39.333 8.61856 TIMING: 42649000 CPU: 36736.7, 0.00927133/step Wall: 36736.7, 0.00927133/step, 18.9315 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42649000 1838.6926 10412.2205 6860.1883 102.1109 -81701.5030 735.6375 0.0000 0.0000 24343.1154 -37409.5379 309.3555 -61752.6533 -37230.1064 310.1480 99.8474 107.8091 350847.6593 0.5803 0.5376 PRESSURE: 42649500 193.201 223.974 31.9505 223.974 -265.63 -133.349 31.9505 -133.349 17.4027 GPRESSURE: 42649500 186.422 251.301 3.40604 293.323 -182.031 -281.424 268.903 58.7599 134.124 PRESSAVG: 42649500 29.0892 23.3856 -22.6112 23.3856 12.5142 -37.1428 -22.6112 -37.1428 19.8486 GPRESSAVG: 42649500 29.5124 25.8141 -21.7992 21.6633 13.7246 -36.5887 -23.2379 -38.7654 20.3179 TIMING: 42649500 CPU: 36741.3, 0.00925084/step Wall: 36741.3, 0.00925084/step, 18.8884 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42649500 1899.4952 10523.6524 6869.0865 92.3396 -81646.6501 813.7811 0.0000 0.0000 24386.9359 -37061.3593 309.9124 -61448.2952 -36884.4616 309.9783 -18.3421 46.1717 350897.0316 20.4840 21.1850 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 -263.459 164.058 105.779 164.058 41.2816 -13.2151 105.779 -13.2151 -298.23 GPRESSURE: 42650000 -230.5 -135.913 42.9115 174.46 27.334 101.487 58.8977 -88.4216 -277.302 PRESSAVG: 42650000 -58.8132 -2.21167 -8.42721 -2.21167 41.1032 -26.0234 -8.42721 -26.0234 -23.5855 GPRESSAVG: 42650000 -57.4621 -1.98988 -8.70524 -2.57692 43.0584 -25.4373 -8.07658 -26.3147 -24.2767 TIMING: 42650000 CPU: 36746, 0.00932018/step Wall: 36746, 0.00932018/step, 19.0287 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42650000 1822.0189 10552.2845 6811.9302 83.8439 -81398.3871 517.0808 0.0000 0.0000 24607.5358 -37003.6930 312.7158 -61611.2288 -36831.3293 310.9132 -173.4692 -160.1560 351250.3244 -13.7652 -12.8935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42650000 PRESSURE: 42650500 319.209 -196.286 -117.524 -196.286 192.252 -120.635 -117.524 -120.635 64.1475 GPRESSURE: 42650500 325 -300.001 -168.653 -189.393 152.282 -238.569 -315.032 -184.733 129.52 PRESSAVG: 42650500 -99.3066 -64.8874 -34.5336 -64.8874 76.7673 -26.9815 -34.5336 -26.9815 -16.8333 GPRESSAVG: 42650500 -98.1101 -64.0208 -34.0397 -64.2464 77.3544 -28.0549 -33.4825 -27.4559 -16.323 TIMING: 42650500 CPU: 36750.7, 0.00930356/step Wall: 36750.7, 0.00930356/step, 18.9935 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42650500 1921.5870 10558.8259 6892.4001 76.1141 -81982.1957 1078.4843 0.0000 0.0000 24378.5130 -37076.2711 309.8053 -61454.7841 -36900.9221 309.9707 191.8694 202.2677 350149.9871 -13.1242 -12.3596 LDB: ============= START OF LOAD BALANCING ============== 36753.1 LDB: ============== END OF LOAD BALANCING =============== 36753.1 LDB: =============== DONE WITH MIGRATION ================ 36753.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36753.5 LDB: Largest compute 3084 load 0.041422 is 12.6% of average load 0.329291 LDB: Average compute 0.011186 is 3.4% of average load 0.329291 LDB: TIME 36753.5 LOAD: AVG 0.329291 MAX 0.353405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36753.5 LOAD: AVG 0.329291 MAX 0.353405 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36753.5 LOAD: AVG 0.329291 MAX 0.346956 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36753.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36753.5 PRESSURE: 42651000 -427.613 -298.432 198.699 -298.432 -165.439 -310.348 198.699 -310.348 -189.77 GPRESSURE: 42651000 -400.842 -164.711 215.169 -293.473 -178.413 -350.236 152.181 -431.879 -98.0869 PRESSAVG: 42651000 -27.3978 -34.1257 34.3881 -34.1257 28.5445 -79.9643 34.3881 -79.9643 -23.001 GPRESSAVG: 42651000 -27.6735 -32.584 34.0157 -34.1143 27.038 -78.9693 33.3545 -83.3385 -22.5923 TIMING: 42651000 CPU: 36755.3, 0.00928263/step Wall: 36755.3, 0.00928264/step, 18.9495 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42651000 1886.3889 10542.0367 6827.9414 84.7782 -81544.9417 576.4122 0.0000 0.0000 24422.4318 -37204.9525 310.3634 -61627.3843 -37030.9333 311.1177 -260.9406 -225.7807 350593.1759 -7.2848 -7.7426 PRESSURE: 42651500 397.217 -105.612 123.746 -105.612 167.131 205.023 123.746 205.023 463.15 GPRESSURE: 42651500 180.876 -79.5929 322.056 -105.965 221.915 329.73 71.8526 21.1069 614.178 PRESSAVG: 42651500 -19.4865 -68.5656 32.0765 -68.5656 51.7741 -42.8953 32.0765 -42.8953 -5.63118 GPRESSAVG: 42651500 -19.9964 -68.8709 31.5547 -69.1497 51.7823 -42.0476 32.8913 -42.2886 -4.83085 TIMING: 42651500 CPU: 36759.9, 0.00929469/step Wall: 36759.9, 0.00929469/step, 18.9728 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42651500 1864.6481 10483.2551 6824.0157 82.1565 -82027.2755 1089.0405 0.0000 0.0000 24468.8760 -37215.2835 310.9537 -61684.1595 -37036.3444 310.1815 342.4995 338.9899 349038.7498 8.8855 8.9850 PRESSURE: 42652000 171.558 19.9309 450.465 19.9309 -236.071 -210.268 450.465 -210.268 229.887 GPRESSURE: 42652000 183.804 57.0123 311.457 52.0122 -58.4254 -334.46 407.776 -111.405 136.843 PRESSAVG: 42652000 35.8852 -45.2622 -29.1432 -45.2622 -27.8799 -8.58194 -29.1432 -8.58194 -11.8793 GPRESSAVG: 42652000 35.6806 -45.7173 -31.0914 -46.5515 -28.6117 -10.8202 -29.5118 -7.52538 -11.2628 TIMING: 42652000 CPU: 36764.6, 0.00926651/step Wall: 36764.6, 0.0092665/step, 18.914 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42652000 1871.9112 10409.0066 6780.4190 95.2962 -81718.9345 788.6810 0.0000 0.0000 24216.1191 -37557.5013 307.7416 -61773.6204 -37382.6443 308.5286 55.1248 87.4072 350282.6233 -1.2914 -1.3979 LDB: ============= START OF LOAD BALANCING ============== 36768 LDB: ============== END OF LOAD BALANCING =============== 36768 LDB: =============== DONE WITH MIGRATION ================ 36768 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36768.3 LDB: Largest compute 3083 load 0.042294 is 12.8% of average load 0.330144 LDB: Average compute 0.011225 is 3.4% of average load 0.330144 LDB: TIME 36768.3 LOAD: AVG 0.330144 MAX 0.355331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36768.3 LOAD: AVG 0.330144 MAX 0.355331 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36768.3 LOAD: AVG 0.330144 MAX 0.348087 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36768.3 LDB: =============== DONE WITH MIGRATION ================ 36768.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42652500 132.014 181.502 -60.1015 181.502 -214.086 20.1274 -60.1015 20.1274 48.8293 GPRESSURE: 42652500 210.355 353.518 -44.5726 220.2 -118.679 -42.2533 0.718956 194.6 -63.9683 PRESSAVG: 42652500 2.30234 55.2715 -4.31545 55.2715 -50.6249 30.4163 -4.31545 30.4163 -33.5465 GPRESSAVG: 42652500 2.87952 54.9566 -2.79841 54.618 -51.45 31.1749 -4.77247 30.3171 -32.936 TIMING: 42652500 CPU: 36769.2, 0.00927851/step Wall: 36769.2, 0.00927851/step, 18.9372 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42652500 1913.2097 10321.2573 6815.0734 79.5268 -81537.3529 566.7094 0.0000 0.0000 24278.1064 -37563.4699 308.5293 -61841.5763 -37392.6194 307.6001 -11.0810 9.2359 348961.4184 -27.2897 -27.1688 PRESSURE: 42653000 260.205 -144.325 239.062 -144.325 -676.061 -253.034 239.062 -253.034 -24.0159 GPRESSURE: 42653000 207.561 -144.641 332.413 -290.922 -625.319 -199.113 16.0354 -300.926 51.9941 PRESSAVG: 42653000 10.6578 24.7067 -12.6423 24.7067 -35.3434 -31.5254 -12.6423 -31.5254 -8.4059 GPRESSAVG: 42653000 10.8617 25.3837 -10.2106 24.2849 -36.7748 -30.5826 -12.5542 -31.8008 -8.41024 TIMING: 42653000 CPU: 36773.9, 0.0093074/step Wall: 36773.9, 0.0093074/step, 18.9948 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42653000 1939.2610 10323.8832 6875.1729 96.1872 -81909.7642 870.2667 0.0000 0.0000 24382.8373 -37422.1560 309.8603 -61804.9933 -37242.6521 308.4457 -146.6237 -121.9213 349573.2731 -11.0305 -11.4411 PRESSURE: 42653500 248.755 -72.7766 -209.895 -72.7766 -217.106 -60.31 -209.895 -60.31 -86.4534 GPRESSURE: 42653500 166.709 -76.1594 -288.274 126.384 -89.0804 -82.3461 -192.598 -82.0624 -22.5927 PRESSAVG: 42653500 33.4304 9.93314 -8.71406 9.93314 -17.0719 -36.8278 -8.71406 -36.8278 6.23159 GPRESSAVG: 42653500 33.5371 8.07144 -8.66684 9.99463 -18.3576 -38.3999 -9.03149 -36.7526 6.25776 TIMING: 42653500 CPU: 36778.5, 0.00925815/step Wall: 36778.5, 0.00925815/step, 18.893 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42653500 1893.1638 10459.9555 6843.4954 98.9403 -81650.6054 661.0324 0.0000 0.0000 24457.0604 -37236.9575 310.8035 -61694.0179 -37060.3126 309.9274 -18.2684 18.3454 350221.9674 7.5300 7.1458 LDB: ============= START OF LOAD BALANCING ============== 36782.8 LDB: ============== END OF LOAD BALANCING =============== 36782.8 LDB: =============== DONE WITH MIGRATION ================ 36782.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36783.2 LDB: Largest compute 454 load 0.044122 is 13.4% of average load 0.329679 LDB: Average compute 0.011264 is 3.4% of average load 0.329679 LDB: TIME 36783.2 LOAD: AVG 0.329679 MAX 0.359151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36783.2 LOAD: AVG 0.329679 MAX 0.359151 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36783.2 LOAD: AVG 0.329679 MAX 0.34711 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36783.2 LDB: =============== DONE WITH MIGRATION ================ 36783.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42654000 169.309 -55.016 283.245 -55.016 176.636 -88.1972 283.245 -88.1972 -41.9637 GPRESSURE: 42654000 54.3939 105.725 425.24 -10.8882 198.277 -49.2602 334.282 -55.6858 127.867 PRESSAVG: 42654000 -25.1652 20.7523 8.87456 20.7523 33.9943 -9.11408 8.87456 -9.11408 9.54595 GPRESSAVG: 42654000 -24.1692 23.1867 7.10461 20.0407 34.1866 -9.66737 9.12215 -8.63573 10.435 TIMING: 42654000 CPU: 36783.2, 0.00929842/step Wall: 36783.2, 0.00929842/step, 18.974 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42654000 1910.9461 10498.7398 6834.1977 97.6240 -81713.2143 731.2591 0.0000 0.0000 24543.8789 -37096.5688 311.9068 -61640.4477 -36919.4101 310.4969 101.3272 126.8458 348212.5414 6.1250 6.8175 PRESSURE: 42654500 218.329 -0.12309 246.403 -0.12309 125.771 18.5309 246.403 18.5309 -168.588 GPRESSURE: 42654500 129.625 8.90175 105.926 -94.044 249.204 114.309 366.457 102.35 -100.678 PRESSAVG: 42654500 70.3009 -0.827845 -48.4609 -0.827845 -51.4573 -8.54268 -48.4609 -8.54268 14.4917 GPRESSAVG: 42654500 70.3554 -1.21623 -51.4254 -1.63375 -50.2851 -8.9792 -46.016 -7.58967 15.6846 TIMING: 42654500 CPU: 36787.8, 0.00925431/step Wall: 36787.8, 0.00925431/step, 18.8827 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42654500 1955.1343 10391.0647 6849.2917 92.7376 -81667.2341 775.2980 0.0000 0.0000 24550.7754 -37052.9324 311.9944 -61603.7078 -36876.4272 309.9126 58.5040 92.7169 350217.0694 11.1118 11.9183 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 -72.526 25.261 -29.432 25.261 -13.8095 -298.006 -29.432 -298.006 -430.356 GPRESSURE: 42655000 21.5654 84.791 -11.992 -14.4007 -123.95 -331.789 -84.9313 -107.898 -398.472 PRESSAVG: 42655000 9.18916 40.74 -23.1977 40.74 11.096 -4.69935 -23.1977 -4.69935 22.9134 GPRESSAVG: 42655000 8.45897 40.948 -23.3729 39.361 10.2003 -3.31882 -23.813 -6.71629 23.1854 TIMING: 42655000 CPU: 36792.4, 0.00933246/step Wall: 36792.4, 0.00933246/step, 19.0408 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42655000 1906.8066 10485.8757 6849.6181 87.6734 -81534.1642 703.3127 0.0000 0.0000 24393.0723 -37107.8055 309.9903 -61500.8777 -36927.8971 311.4400 -172.2306 -166.9522 349850.8625 14.3995 13.9482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42655000 LDB: ============= START OF LOAD BALANCING ============== 36797.7 LDB: ============== END OF LOAD BALANCING =============== 36797.7 LDB: =============== DONE WITH MIGRATION ================ 36797.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36798.1 LDB: Largest compute 3020 load 0.043310 is 13.1% of average load 0.331550 LDB: Average compute 0.011323 is 3.4% of average load 0.331550 LDB: TIME 36798.1 LOAD: AVG 0.33155 MAX 0.352621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36798.1 LOAD: AVG 0.33155 MAX 0.352621 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36798.1 LOAD: AVG 0.33155 MAX 0.349061 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36798.1 LDB: =============== DONE WITH MIGRATION ================ 36798.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42655500 -303.609 177.689 -291.007 177.689 81.5059 -269.893 -291.007 -269.893 -145.715 GPRESSURE: 42655500 -295.083 166.004 -434.287 187.106 212.177 -188.184 -275.945 -13.7103 -203.433 PRESSAVG: 42655500 57.1597 14.6612 53.9082 14.6612 -31.7016 -19.9979 53.9082 -19.9979 -28.1058 GPRESSAVG: 42655500 59.0363 13.0963 53.8056 15.5891 -31.0689 -19.9381 51.2255 -20.4824 -29.106 TIMING: 42655500 CPU: 36797.1, 0.00934633/step Wall: 36797.1, 0.00934633/step, 19.0678 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42655500 1897.5315 10478.1257 6871.5499 106.6197 -81254.1045 417.1440 0.0000 0.0000 24337.8796 -37145.2539 309.2889 -61483.1335 -36964.9715 310.4234 -122.6059 -95.4461 349052.0424 -0.8826 -0.3795 PRESSURE: 42656000 -545.119 130.861 133.561 130.861 568.457 323.096 133.561 323.096 165.505 GPRESSURE: 42656000 -478.195 112.74 188.547 251.717 503.135 218.564 127.362 582.588 142.939 PRESSAVG: 42656000 30.474 67.9824 -13.3923 67.9824 -50.9272 29.0755 -13.3923 29.0755 -36.264 GPRESSAVG: 42656000 28.2255 69.3697 -13.7281 68.2686 -51.0441 28.3981 -11.8061 29.5759 -35.9578 TIMING: 42656000 CPU: 36801.8, 0.00931802/step Wall: 36801.8, 0.00931802/step, 19.0088 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42656000 1913.6379 10505.3933 6916.7695 93.0740 -81709.9451 777.0254 0.0000 0.0000 24349.6057 -37154.4394 309.4380 -61504.0451 -36980.7957 310.2055 62.9477 55.9597 349154.1146 -18.9057 -19.5921 PRESSURE: 42656500 -461.36 48.9049 14.2206 48.9049 -137.1 -5.55201 14.2206 -5.55201 -238.187 GPRESSURE: 42656500 -363.121 -48.3385 -51.282 -110.489 -150.778 -91.8612 -27.5961 -143.543 -253.862 PRESSAVG: 42656500 -16.5662 -12.1008 30.1146 -12.1008 -17.7908 -3.45383 30.1146 -3.45383 15.2175 GPRESSAVG: 42656500 -14.7775 -12.9436 30.3613 -11.4198 -18.9097 -2.09347 32.2606 -3.57059 14.383 TIMING: 42656500 CPU: 36806.4, 0.00932136/step Wall: 36806.4, 0.00932136/step, 19.0143 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42656500 1900.0473 10352.6026 6919.6953 85.9161 -81594.3869 736.7794 0.0000 0.0000 24415.4101 -37183.9361 310.2742 -61599.3462 -37005.7415 310.3090 -278.8823 -255.9205 350935.0570 -6.3798 -6.4347 LDB: ============= START OF LOAD BALANCING ============== 36812.6 LDB: ============== END OF LOAD BALANCING =============== 36812.6 LDB: =============== DONE WITH MIGRATION ================ 36812.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36813 LDB: Largest compute 1118 load 0.040439 is 12.3% of average load 0.330111 LDB: Average compute 0.011262 is 3.4% of average load 0.330111 LDB: TIME 36813 LOAD: AVG 0.330111 MAX 0.355714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36813 LOAD: AVG 0.330111 MAX 0.355714 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36813 LOAD: AVG 0.330111 MAX 0.347372 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36813 LDB: =============== DONE WITH MIGRATION ================ 36813 Info: useSync: 1 useProxySync: 0 PRESSURE: 42657000 117.678 88.2267 105.133 88.2267 -13.5636 235.56 105.133 235.56 -20.7077 GPRESSURE: 42657000 154.098 134.953 103.557 129.193 18.1831 72.5288 166.808 142.238 -7.21024 PRESSAVG: 42657000 42.5012 -28.961 2.16296 -28.961 -21.5237 -10.1899 2.16296 -10.1899 -3.56178 GPRESSAVG: 42657000 41.4625 -29.151 2.61321 -27.8118 -20.6666 -11.3577 1.48446 -9.53312 -4.58222 TIMING: 42657000 CPU: 36811.1, 0.00932634/step Wall: 36811.1, 0.00932634/step, 19.0232 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42657000 1875.8676 10354.9435 6851.8323 98.0664 -81201.5638 317.0932 0.0000 0.0000 24257.6181 -37446.1427 308.2690 -61703.7607 -37272.6399 309.9891 27.8022 55.0235 350356.0026 5.8053 5.4045 PRESSURE: 42657500 599.254 493.204 250.585 493.204 -454.208 194.113 250.585 194.113 -143.72 GPRESSURE: 42657500 511.969 554.25 243.273 471.605 -354.688 167.345 276.337 17.1879 -50.0579 PRESSAVG: 42657500 81.8453 -1.55156 70.893 -1.55156 -69.8259 10.2239 70.893 10.2239 20.1751 GPRESSAVG: 42657500 83.7822 1.80989 72.1586 -0.903939 -70.2828 10.7326 70.4333 9.86218 23.2346 TIMING: 42657500 CPU: 36815.7, 0.00927968/step Wall: 36815.7, 0.00927968/step, 18.9267 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42657500 1915.9587 10479.6267 6864.7589 79.5467 -81546.4700 578.5258 0.0000 0.0000 24386.2006 -37241.8526 309.9030 -61628.0533 -37066.3570 309.2812 0.4419 35.7412 348986.0633 10.7315 12.2447 PRESSURE: 42658000 577.176 -82.367 -135.176 -82.367 -48.0077 313.44 -135.176 313.44 -52.0161 GPRESSURE: 42658000 458.744 19.7521 -156.952 28.1968 63.8329 261.055 8.15535 159.534 6.2243 PRESSAVG: 42658000 27.6543 -38.4692 -6.42346 -38.4692 -14.7087 32.2396 -6.42346 32.2396 1.2528 GPRESSAVG: 42658000 28.6744 -38.7584 -7.54897 -37.3216 -14.4477 34.1979 -7.08849 33.8387 -0.590117 TIMING: 42658000 CPU: 36820.4, 0.0092549/step Wall: 36820.4, 0.0092549/step, 18.8748 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42658000 1931.9863 10496.4980 6826.0077 95.6945 -81586.0477 771.0565 0.0000 0.0000 24493.5856 -36971.2192 311.2677 -61464.8047 -36803.0925 309.7914 159.0509 176.2672 349648.3202 4.7328 4.5455 PRESSURE: 42658500 -67.0333 79.556 -204.766 79.556 152.834 388.415 -204.766 388.415 110.983 GPRESSURE: 42658500 21.9337 57.9859 -168.605 3.47453 132.711 398.955 -134.969 302.054 117.644 PRESSAVG: 42658500 11.7724 3.99323 11.2051 3.99323 2.43288 85.113 11.2051 85.113 -24.8631 GPRESSAVG: 42658500 12.8962 4.56209 11.8061 6.13719 3.84895 83.3844 8.90299 83.6653 -25.3287 TIMING: 42658500 CPU: 36825, 0.00930239/step Wall: 36825, 0.0093024/step, 18.9704 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42658500 1927.0756 10310.8516 6875.1740 87.8887 -81520.2832 699.1560 0.0000 0.0000 24333.9647 -37286.1726 309.2392 -61620.1372 -37097.2462 310.2383 65.5946 90.7630 350903.8993 -3.5526 -2.8612 LDB: ============= START OF LOAD BALANCING ============== 36827.5 LDB: ============== END OF LOAD BALANCING =============== 36827.5 LDB: =============== DONE WITH MIGRATION ================ 36827.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36827.9 LDB: Largest compute 3084 load 0.042779 is 13.0% of average load 0.329761 LDB: Average compute 0.011234 is 3.4% of average load 0.329761 LDB: TIME 36827.9 LOAD: AVG 0.329761 MAX 0.351699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36827.9 LOAD: AVG 0.329761 MAX 0.351699 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36827.9 LOAD: AVG 0.329761 MAX 0.347274 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36827.9 LDB: =============== DONE WITH MIGRATION ================ 36827.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42659000 544.372 79.2683 43.0591 79.2683 304.584 -72.2581 43.0591 -72.2581 408.187 GPRESSURE: 42659000 575.061 -173.572 -57.5459 -167.163 320.15 -106.391 64.5966 -208.613 463.642 PRESSAVG: 42659000 -5.52697 -3.52292 48.1909 -3.52292 -33.8391 3.56944 48.1909 3.56944 27.1947 GPRESSAVG: 42659000 -5.76083 -0.773783 47.9269 -4.94745 -36.5868 3.54623 48.8357 5.10943 28.1482 TIMING: 42659000 CPU: 36829.7, 0.00932965/step Wall: 36829.7, 0.00932965/step, 19.0247 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42659000 1920.8122 10359.0597 6806.0371 89.5306 -81594.2579 779.2636 0.0000 0.0000 24364.8545 -37274.7001 309.6317 -61639.5546 -37096.2269 308.8629 419.0477 452.9509 349118.8392 -4.0571 -4.7332 PRESSURE: 42659500 423.905 -210.301 20.154 -210.301 241.439 297.711 20.154 297.711 375.81 GPRESSURE: 42659500 389.605 101.686 126.424 -210.191 194.85 72.0186 -95.7651 207.633 461.696 PRESSAVG: 42659500 45.3221 29.6902 37.5283 29.6902 -89.2853 3.68195 37.5283 3.68195 47.029 GPRESSAVG: 42659500 46.8391 29.015 40.013 28.466 -90.164 2.65538 36.1472 2.58791 46.4387 TIMING: 42659500 CPU: 36834.4, 0.00935724/step Wall: 36834.4, 0.00935724/step, 19.0797 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42659500 1872.9079 10431.9585 6868.6329 96.9460 -81495.2984 561.8946 0.0000 0.0000 24492.6825 -37170.2760 311.2562 -61662.9584 -36985.1279 309.9662 347.0511 348.7172 349212.7324 1.0220 1.0379 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 -243.254 78.8353 -241.138 78.8353 -253.944 308.025 -241.138 308.025 -76.8699 GPRESSURE: 42660000 -236.785 19.4461 -8.54935 102.02 -254.463 323.481 -275.104 223.775 -48.7253 PRESSAVG: 42660000 -13.9919 0.38183 58.026 0.38183 -3.57602 -13.2087 58.026 -13.2087 12.612 GPRESSAVG: 42660000 -14.7531 -1.04877 57.1549 1.79073 -2.5816 -13.6024 59.4252 -11.9136 11.4883 TIMING: 42660000 CPU: 36839, 0.00933422/step Wall: 36839, 0.00933422/step, 19.0314 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42660000 1871.7828 10444.2890 6875.5674 94.3803 -81512.7134 515.0770 0.0000 0.0000 24370.2248 -37341.3920 309.7000 -61711.6168 -37164.1949 309.5303 -191.3560 -179.9911 349432.1179 -1.6520 -1.9488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42660000 LDB: ============= START OF LOAD BALANCING ============== 36842.4 LDB: ============== END OF LOAD BALANCING =============== 36842.4 LDB: =============== DONE WITH MIGRATION ================ 36842.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36842.8 LDB: Largest compute 454 load 0.040706 is 12.3% of average load 0.330144 LDB: Average compute 0.011260 is 3.4% of average load 0.330144 LDB: TIME 36842.8 LOAD: AVG 0.330144 MAX 0.352566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36842.8 LOAD: AVG 0.330144 MAX 0.352566 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36842.8 LOAD: AVG 0.330144 MAX 0.347885 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36842.8 LDB: =============== DONE WITH MIGRATION ================ 36842.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42660500 4.37386 -226.761 237.215 -226.761 308.493 -328.98 237.215 -328.98 -43.722 GPRESSURE: 42660500 74.4609 -153.026 238.568 -96.4639 304.073 -315.603 156.184 -205.216 -41.9849 PRESSAVG: 42660500 25.7838 -10.0968 58.5973 -10.0968 -25.0955 -24.4542 58.5973 -24.4542 18.2523 GPRESSAVG: 42660500 26.0818 -10.7756 59.4465 -7.92785 -25.9459 -24.4723 57.0949 -24.0533 20.4253 TIMING: 42660500 CPU: 36843.7, 0.00934405/step Wall: 36843.7, 0.00934405/step, 19.0502 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42660500 1931.4582 10374.7017 6845.5510 82.5745 -81477.3042 419.4312 0.0000 0.0000 24260.2321 -37563.3555 308.3022 -61823.5877 -37393.0419 308.6765 89.7150 112.1829 349525.3490 6.3135 6.8537 PRESSURE: 42661000 -286.233 287.602 -249.894 287.602 -61.4228 -223.557 -249.894 -223.557 -214.66 GPRESSURE: 42661000 -289.98 202.121 -98.6901 242.066 1.80474 -226.537 -243.424 -59.061 -166.905 PRESSAVG: 42661000 23.3251 61.0591 38.4059 61.0591 5.13138 -22.8994 38.4059 -22.8994 -30.4196 GPRESSAVG: 42661000 24.3856 60.3056 39.6891 58.5608 3.30631 -23.1682 38.4691 -23.7733 -30.8188 TIMING: 42661000 CPU: 36848.3, 0.00929149/step Wall: 36848.3, 0.00929149/step, 18.9417 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42661000 1956.0663 10374.7768 6860.7568 89.6921 -81312.8137 298.4206 0.0000 0.0000 24095.0811 -37638.0200 306.2034 -61733.1011 -37478.4088 308.0732 -187.4388 -151.6934 350453.4974 -0.6544 -1.0423 PRESSURE: 42661500 333.848 -113.332 613.784 -113.332 33.2497 -269.958 613.784 -269.958 175.947 GPRESSURE: 42661500 354.136 -13.0104 485.301 -148.462 161.484 -264.946 599.649 -239.015 111.463 PRESSAVG: 42661500 -31.3437 -35.5416 78.5018 -35.5416 7.72158 8.41401 78.5018 8.41401 -2.76935 GPRESSAVG: 42661500 -31.421 -38.6744 78.2232 -34.5926 6.76457 7.80858 77.8699 9.06706 -2.23439 TIMING: 42661500 CPU: 36853, 0.00921548/step Wall: 36853, 0.00921548/step, 18.7855 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42661500 1938.2561 10524.3479 6907.8670 81.3232 -81503.3843 591.4734 0.0000 0.0000 24258.3642 -37201.7526 308.2784 -61460.1167 -37025.8024 308.4056 181.0149 209.0278 349873.4812 -8.7971 -8.9636 LDB: ============= START OF LOAD BALANCING ============== 36857.3 LDB: ============== END OF LOAD BALANCING =============== 36857.3 LDB: =============== DONE WITH MIGRATION ================ 36857.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36857.6 LDB: Largest compute 1118 load 0.040890 is 12.4% of average load 0.330726 LDB: Average compute 0.011296 is 3.4% of average load 0.330726 LDB: TIME 36857.6 LOAD: AVG 0.330726 MAX 0.349773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36857.6 LOAD: AVG 0.330726 MAX 0.349773 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36857.6 LOAD: AVG 0.330726 MAX 0.348146 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36857.6 LDB: =============== DONE WITH MIGRATION ================ 36857.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42662000 -14.6834 -74.3748 -98.0574 -74.3748 135.088 -212.558 -98.0574 -212.558 165.586 GPRESSURE: 42662000 78.7903 10.5176 -219.414 -17.6475 147.026 -98.2678 -182.105 -164.491 108.032 PRESSAVG: 42662000 -30.4356 -17.4844 60.0161 -17.4844 -16.2308 11.1738 60.0161 11.1738 -18.4294 GPRESSAVG: 42662000 -32.0333 -14.8827 60.9375 -19.665 -13.5973 12.1548 57.3079 11.8999 -18.2691 TIMING: 42662000 CPU: 36857.6, 0.00926839/step Wall: 36857.6, 0.00926839/step, 18.8921 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42662000 1912.7720 10486.0375 6900.3654 88.5224 -81636.5477 702.9115 0.0000 0.0000 24469.7253 -37076.2135 310.9645 -61545.9388 -36899.1978 309.9386 95.3302 111.2828 348949.3055 -21.6986 -21.2999 PRESSURE: 42662500 42.6934 0.362584 273.523 0.362584 -580.005 -135.921 273.523 -135.921 -16.0338 GPRESSURE: 42662500 88.0902 17.0951 -115.181 66.5935 -454.304 -91.4712 274.953 -112.331 -79.3544 PRESSAVG: 42662500 18.4074 14.6113 38.5112 14.6113 -32.7888 -31.8326 38.5112 -31.8326 30.0167 GPRESSAVG: 42662500 18.1738 14.6612 36.6354 16.0227 -32.8067 -32.2142 40.8911 -31.3309 30.2193 TIMING: 42662500 CPU: 36862.2, 0.00927321/step Wall: 36862.2, 0.00927321/step, 18.9006 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42662500 1895.4345 10669.0302 6869.0828 83.9820 -81561.0874 553.8127 0.0000 0.0000 24402.0551 -37087.6901 310.1045 -61489.7452 -36918.2816 310.4554 -184.4485 -148.5226 349713.1017 5.2118 5.1954 PRESSURE: 42663000 -580.827 26.4763 181.082 26.4763 225.289 21.3444 181.082 21.3444 -58.5323 GPRESSURE: 42663000 -521.215 -6.71434 35.0196 92.205 243.846 -62.2942 130.663 -138.404 0.956199 PRESSAVG: 42663000 -3.9853 30.4878 31.4917 30.4878 25.4517 13.4855 31.4917 13.4855 5.0137 GPRESSAVG: 42663000 -3.01917 30.4291 31.3064 31.6466 25.9836 14.4018 31.0836 14.6176 3.71827 TIMING: 42663000 CPU: 36866.9, 0.00929803/step Wall: 36866.9, 0.00929803/step, 18.9499 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42663000 1981.4241 10572.5639 6874.4355 84.6104 -81538.7695 604.9864 0.0000 0.0000 24381.9113 -37038.8379 309.8485 -61420.7492 -36860.9402 311.1578 -138.0236 -92.1375 350545.9530 8.8267 8.8942 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 ============== 36872.5 LDB: Largest compute 480 load 0.041562 is 12.6% of average load 0.329290 LDB: Average compute 0.011241 is 3.4% of average load 0.329290 LDB: TIME 36872.5 LOAD: AVG 0.32929 MAX 0.364164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36872.5 LOAD: AVG 0.32929 MAX 0.364164 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36872.5 LOAD: AVG 0.32929 MAX 0.347176 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36872.5 LDB: =============== DONE WITH MIGRATION ================ 36872.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42663500 -106.444 228.22 -224.425 228.22 48.593 251.718 -224.425 251.718 77.8687 GPRESSURE: 42663500 -95.5097 125.827 -7.23277 206.387 151.417 -26.8999 -183.445 137.491 12.751 PRESSAVG: 42663500 -29.1655 67.5948 -36.7898 67.5948 20.1584 51.072 -36.7898 51.072 -30.7995 GPRESSAVG: 42663500 -28.532 69.5685 -35.4323 67.4464 19.4096 50.7452 -37.6593 50.1228 -30.935 TIMING: 42663500 CPU: 36871.5, 0.00928668/step Wall: 36871.5, 0.00928668/step, 18.9255 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42663500 1912.3688 10328.7778 6870.3504 93.1938 -81252.3251 557.2829 0.0000 0.0000 24476.1861 -37014.1653 311.0466 -61490.3514 -36821.7529 311.4584 6.6724 22.8861 349978.6009 -13.2689 -13.3525 PRESSURE: 42664000 646.581 -216.574 47.5462 -216.574 534.797 191.138 47.5462 191.138 -70.9327 GPRESSURE: 42664000 677.407 -152.762 -41.0519 -30.4995 639.14 109.508 349.948 65.6645 -127.372 PRESSAVG: 42664000 -41.3452 47.6418 29.8738 47.6418 87.9485 14.147 29.8738 14.147 19.4864 GPRESSAVG: 42664000 -41.2762 47.7816 29.3592 48.602 87.1921 13.1704 30.9048 15.8057 18.1379 TIMING: 42664000 CPU: 36876.2, 0.00927914/step Wall: 36876.2, 0.00927914/step, 18.9088 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42664000 1905.8979 10526.6722 6882.7925 87.7494 -81767.3030 913.2265 0.0000 0.0000 24467.9811 -36982.9833 310.9423 -61450.9644 -36806.4692 310.8440 370.1483 396.3917 349748.3856 22.0299 21.3513 PRESSURE: 42664500 63.3201 191.269 -32.5636 191.269 57.7087 95.2827 -32.5636 95.2827 -97.2068 GPRESSURE: 42664500 46.0222 92.4663 -206.438 65.9182 147.584 -14.9914 22.0915 208.758 -93.2241 PRESSAVG: 42664500 -61.3274 17.7874 57.5196 17.7874 65.1421 27.9 57.5196 27.9 32.1313 GPRESSAVG: 42664500 -60.5793 18.8851 58.2258 17.3372 63.4235 28.4833 57.3165 28.7424 31.7686 TIMING: 42664500 CPU: 36880.8, 0.00925784/step Wall: 36880.8, 0.00925784/step, 18.8641 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42664500 1892.7921 10513.9511 6937.6505 80.7978 -81627.0631 670.2729 0.0000 0.0000 24495.1642 -37036.4345 311.2877 -61531.5987 -36856.7347 311.1418 7.9407 33.4606 350386.2597 11.9820 11.5376 LDB: ============= START OF LOAD BALANCING ============== 36887 LDB: ============== END OF LOAD BALANCING =============== 36887 LDB: =============== DONE WITH MIGRATION ================ 36887 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36887.3 LDB: Largest compute 1118 load 0.038973 is 11.8% of average load 0.329555 LDB: Average compute 0.011287 is 3.4% of average load 0.329555 LDB: TIME 36887.3 LOAD: AVG 0.329555 MAX 0.351475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36887.3 LOAD: AVG 0.329555 MAX 0.351475 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36887.3 LOAD: AVG 0.329555 MAX 0.347184 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36887.3 LDB: =============== DONE WITH MIGRATION ================ 36887.3 Info: useSync: 1 useProxySync: 0 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 0.681375 -202.116 42.8049 -202.116 -222.195 -297.144 42.8049 -297.144 111.074 GPRESSURE: 42665000 -108.329 -168.937 59.3441 -18.582 -122.485 -436.507 -116.418 -48.1609 163.894 PRESSAVG: 42665000 -18.4583 -9.97036 23.6374 -9.97036 -6.86091 9.47953 23.6374 9.47953 23.0718 GPRESSAVG: 42665000 -18.5305 -9.17291 22.6491 -9.35917 -6.39701 8.99485 23.0954 7.7634 24.3373 TIMING: 42665000 CPU: 36885.5, 0.00934539/step Wall: 36885.5, 0.00934539/step, 19.0412 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42665000 1892.7300 10457.6578 6878.2768 94.1897 -81542.0335 507.7575 0.0000 0.0000 24368.1633 -37343.2584 309.6738 -61711.4217 -37172.3372 310.4337 -36.8133 -22.3066 349928.0820 -0.7491 -0.1967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42665000 PRESSURE: 42665500 245.86 -191.275 -66.976 -191.275 149.397 190.638 -66.976 190.638 266.084 GPRESSURE: 42665500 255.81 -79.115 31.7957 -266.454 96.0414 115.771 -175.553 50.8773 393.814 PRESSAVG: 42665500 61.8427 -16.8 -23.9311 -16.8 4.45345 -2.33498 -23.9311 -2.33498 39.8673 GPRESSAVG: 42665500 61.4579 -15.6504 -26.5054 -18.7906 3.02255 -1.98345 -23.9188 -3.53858 41.3741 TIMING: 42665500 CPU: 36890.1, 0.00932772/step Wall: 36890.1, 0.00932772/step, 19.0039 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42665500 1912.9241 10484.2223 6806.5462 113.6293 -81750.2929 746.0349 0.0000 0.0000 24550.6237 -37136.3124 311.9925 -61686.9361 -36955.1462 310.1022 220.4470 248.5550 349996.6897 35.3878 35.2849 PRESSURE: 42666000 -224.361 493.776 2.95377 493.776 -287.145 -507.06 2.95377 -507.06 -191.283 GPRESSURE: 42666000 -184.704 426.341 -47.9983 358.672 -315.496 -585.253 26.7832 -414.145 -58.1649 PRESSAVG: 42666000 -64.0672 27.3997 -30.5196 27.3997 56.9409 -28.6794 -30.5196 -28.6794 8.54428 GPRESSAVG: 42666000 -64.8142 27.1908 -29.441 27.4257 56.7909 -26.2827 -30.8495 -28.6018 7.66759 TIMING: 42666000 CPU: 36894.8, 0.00928322/step Wall: 36894.8, 0.00928322/step, 18.912 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42666000 1942.1672 10454.4927 6912.1985 77.9515 -81433.6763 438.9648 0.0000 0.0000 24510.6069 -37097.2947 311.4840 -61607.9016 -36918.2994 310.8378 -234.2631 -186.1214 349734.6970 0.4727 -0.1186 PRESSURE: 42666500 -143.51 365.312 219.93 365.312 447.004 115.424 219.93 115.424 595.519 GPRESSURE: 42666500 -77.0002 127.564 239.2 352.489 539.411 218.915 238.425 -17.8204 567.696 PRESSAVG: 42666500 18.2163 16.0001 40.0774 16.0001 20.5638 4.00993 40.0774 4.00993 4.71725 GPRESSAVG: 42666500 16.5477 17.6674 40.2924 15.7457 23.133 3.20737 39.5739 5.18561 5.96735 TIMING: 42666500 CPU: 36899.4, 0.0092497/step Wall: 36899.4, 0.0092497/step, 18.8424 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42666500 1889.8327 10313.7361 6889.1273 82.2755 -81735.8385 760.4758 0.0000 0.0000 24481.8246 -37318.5665 311.1182 -61800.3911 -37129.2892 310.0339 299.6707 343.3691 349074.3739 14.4991 15.2160 LDB: ============= START OF LOAD BALANCING ============== 36901.8 LDB: ============== END OF LOAD BALANCING =============== 36901.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36901.9 LDB: ============= START OF LOAD BALANCING ============== 36902.2 LDB: Largest compute 3084 load 0.040826 is 12.4% of average load 0.329517 LDB: Average compute 0.011245 is 3.4% of average load 0.329517 LDB: TIME 36902.2 LOAD: AVG 0.329517 MAX 0.363441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36902.2 LOAD: AVG 0.329517 MAX 0.363441 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36902.2 LOAD: AVG 0.329517 MAX 0.346689 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36902.2 LDB: =============== DONE WITH MIGRATION ================ 36902.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42667000 -60.8017 -16.4322 -348.581 -16.4322 -547.793 -168.996 -348.581 -168.996 -150.404 GPRESSURE: 42667000 39.2836 -168.735 -410.732 42.3851 -512.424 -200.697 -188.559 -153.563 -184.59 PRESSAVG: 42667000 -27.6531 0.301092 1.84782 0.301092 19.9574 -3.97884 1.84782 -3.97884 13.9144 GPRESSAVG: 42667000 -28.6919 -2.58578 2.2372 -1.16745 19.2144 -4.45913 1.09423 -2.73294 14.9303 TIMING: 42667000 CPU: 36904, 0.00927049/step Wall: 36904, 0.00927049/step, 18.8835 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42667000 1877.3468 10388.3129 6831.9932 96.9393 -81191.3005 449.2232 0.0000 0.0000 24244.0715 -37303.4137 308.0968 -61547.4851 -37115.7215 310.3343 -252.9995 -219.2435 349940.5719 2.0729 1.8176 PRESSURE: 42667500 -156.151 -135.879 72.6226 -135.879 78.6313 169.84 72.6226 169.84 -381.24 GPRESSURE: 42667500 -59.2602 -204.971 135.817 -144.331 96.1595 81.8695 141.244 152.357 -452.694 PRESSAVG: 42667500 -35.5728 1.64797 -9.52996 1.64797 2.90502 -23.7538 -9.52996 -23.7538 5.96406 GPRESSAVG: 42667500 -35.7466 1.73723 -10.6006 0.714767 4.18732 -25.0151 -9.19764 -24.0981 5.70125 TIMING: 42667500 CPU: 36908.6, 0.0092368/step Wall: 36908.6, 0.0092368/step, 18.8136 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42667500 1915.8855 10451.3884 6884.4321 81.5985 -81354.6550 595.4000 0.0000 0.0000 24396.7448 -37029.2058 310.0370 -61425.9506 -36850.4698 311.4236 -152.9199 -138.5981 350075.8382 -8.9013 -8.6193 PRESSURE: 42668000 -349.976 -182.175 23.2573 -182.175 5.75683 -63.6882 23.2573 -63.6882 427.982 GPRESSURE: 42668000 -177.524 -278.547 74.0616 -225.956 -1.79188 -66.7062 64.133 109.531 382.955 PRESSAVG: 42668000 26.372 37.0239 21.238 37.0239 -20.5211 -41.5285 21.238 -41.5285 18.3765 GPRESSAVG: 42668000 27.8229 37.7205 22.619 36.3854 -20.5871 -42.1476 19.8748 -41.5216 18.9033 TIMING: 42668000 CPU: 36913.2, 0.00921339/step Wall: 36913.2, 0.00921339/step, 18.7646 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42668000 1896.8966 10457.5098 6828.1452 80.6756 -81504.1477 578.2779 0.0000 0.0000 24505.8753 -37156.7673 311.4239 -61662.6426 -36985.9376 310.7047 27.9208 67.8797 349800.2021 8.0758 8.7130 LDB: ============= START OF LOAD BALANCING ============== 36916.6 LDB: ============== END OF LOAD BALANCING =============== 36916.6 LDB: =============== DONE WITH MIGRATION ================ 36916.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36917 LDB: Largest compute 1118 load 0.042255 is 12.8% of average load 0.329684 LDB: Average compute 0.011281 is 3.4% of average load 0.329684 LDB: TIME 36917 LOAD: AVG 0.329684 MAX 0.352376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36917 LOAD: AVG 0.329684 MAX 0.352376 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36917 LOAD: AVG 0.329684 MAX 0.347251 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36917 LDB: =============== DONE WITH MIGRATION ================ 36917 Info: useSync: 1 useProxySync: 0 PRESSURE: 42668500 -229.701 -166.179 137.487 -166.179 463.405 -118.392 137.487 -118.392 313.906 GPRESSURE: 42668500 -338.079 -252.655 229.594 -218.596 620.062 -133.495 188.75 1.31506 372.122 PRESSAVG: 42668500 15.0928 23.9897 10.1563 23.9897 -6.68908 -51.382 10.1563 -51.382 11.1204 GPRESSAVG: 42668500 14.9371 24.2611 9.63478 22.4927 -4.79259 -52.0682 10.6169 -53.719 10.6316 TIMING: 42668500 CPU: 36917.9, 0.0092777/step Wall: 36917.9, 0.0092777/step, 18.8943 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42668500 1938.4476 10566.4995 6872.4484 83.2736 -81679.8370 654.5732 0.0000 0.0000 24386.1294 -37178.4654 309.9021 -61564.5947 -37011.0605 310.4790 182.5367 218.0351 349283.9144 6.5081 6.9254 PRESSURE: 42669000 -22.4125 186.462 -74.5255 186.462 -16.4632 45.4141 -74.5255 45.4141 -843.706 GPRESSURE: 42669000 -56.548 196.634 -179.452 130.192 -13.496 200.57 -81.6799 -22.2961 -733.158 PRESSAVG: 42669000 -23.1704 28.4297 51.1469 28.4297 -12.2884 -26.5351 51.1469 -26.5351 1.72105 GPRESSAVG: 42669000 -23.6791 28.0788 50.7826 29.0735 -10.1412 -24.8027 50.2517 -27.8311 2.75501 TIMING: 42669000 CPU: 36922.5, 0.00925067/step Wall: 36922.5, 0.00925067/step, 18.838 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42669000 1856.4917 10420.2537 6899.6417 87.1397 -81250.1087 365.3074 0.0000 0.0000 24341.8949 -37279.3795 309.3400 -61621.2744 -37100.8778 310.1645 -294.1940 -267.7339 349378.5651 -11.2459 -10.3551 PRESSURE: 42669500 -86.3269 -18.111 -0.273694 -18.111 -30.1651 -101.378 -0.273694 -101.378 38.1842 GPRESSURE: 42669500 -18.3983 -287.69 -87.9823 113.462 -27.8243 -149.504 127.539 41.4314 -13.2274 PRESSAVG: 42669500 64.0514 -9.23438 -21.313 -9.23438 29.6192 9.34618 -21.313 9.34618 -24.674 GPRESSAVG: 42669500 66.6867 -7.74722 -22.8337 -9.49095 28.8219 8.0042 -24.1872 9.96184 -27.1072 TIMING: 42669500 CPU: 36927.1, 0.00924566/step Wall: 36927.1, 0.00924566/step, 18.8265 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42669500 1864.2786 10289.5754 6873.7147 86.1392 -81357.6654 382.2009 0.0000 0.0000 24387.2001 -37474.5565 309.9157 -61861.7566 -37288.9748 309.5776 -26.1026 -19.8166 349469.1337 22.9989 22.8005 LDB: ============= START OF LOAD BALANCING ============== 36931.5 LDB: ============== END OF LOAD BALANCING =============== 36931.5 LDB: =============== DONE WITH MIGRATION ================ 36931.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36931.8 LDB: Largest compute 3084 load 0.042454 is 12.9% of average load 0.329936 LDB: Average compute 0.011287 is 3.4% of average load 0.329936 LDB: TIME 36931.8 LOAD: AVG 0.329936 MAX 0.357811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36931.8 LOAD: AVG 0.329936 MAX 0.357811 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36931.8 LOAD: AVG 0.329936 MAX 0.347459 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36931.8 LDB: =============== DONE WITH MIGRATION ================ 36931.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42670000 WRITING COORDINATES TO RESTART FILE AT STEP 42670000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42670000 114.922 -5.13107 86.9269 -5.13107 341.379 131.069 86.9269 131.069 215.444 GPRESSURE: 42670000 79.2855 80.7949 159.841 8.35721 451.351 33.1114 -41.8612 6.60517 208.193 PRESSAVG: 42670000 18.2016 30.5488 -0.65976 30.5488 -5.7912 -10.0443 -0.65976 -10.0443 19.8642 GPRESSAVG: 42670000 18.5649 31.0449 0.128828 33.0709 -2.94025 -8.39633 -2.68761 -10.0937 18.5646 TIMING: 42670000 CPU: 36931.8, 0.00933355/step Wall: 36931.8, 0.00933355/step, 19.0041 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42670000 1870.6108 10433.7190 6899.4930 89.6895 -81633.6298 626.0475 0.0000 0.0000 24470.4436 -37243.6264 310.9736 -61714.0700 -37064.7666 309.3865 223.9152 246.2763 348545.2278 10.7582 11.3964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42670000 WRITING VELOCITIES TO RESTART FILE AT STEP 42670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42670500 -255.586 328.958 -133.972 328.958 112.347 -226.88 -133.972 -226.88 -175.927 GPRESSURE: 42670500 -227.992 286.625 -115.957 422.42 88.6422 -255.761 -161.24 -80.8937 -130.68 PRESSAVG: 42670500 -29.0755 48.9253 -52.4064 48.9253 28.7528 -33.4388 -52.4064 -33.4388 -22.833 GPRESSAVG: 42670500 -28.1578 49.6544 -51.1633 45.0344 27.1887 -32.2657 -51.343 -33.613 -22.5703 TIMING: 42670500 CPU: 36936.5, 0.00936554/step Wall: 36936.5, 0.00936553/step, 19.068 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42670500 1967.3982 10495.6086 6873.3106 100.3570 -81274.8951 584.0007 0.0000 0.0000 24594.3186 -36659.9013 312.5478 -61254.2199 -36490.4896 310.8179 -106.3888 -90.0101 349787.3071 -7.7186 -7.8465 PRESSURE: 42671000 39.0057 -432.733 383.821 -432.733 -103.992 63.4879 383.821 63.4879 317.577 GPRESSURE: 42671000 168.547 -433.255 483.066 -253.394 -72.7401 -65.2342 270.568 172.169 149.249 PRESSAVG: 42671000 -0.658862 33.8836 -9.91848 33.8836 -41.2633 3.08442 -9.91848 3.08442 -10.0826 GPRESSAVG: 42671000 -0.986426 33.8509 -11.8964 35.2319 -41.4023 3.12287 -9.52643 4.03433 -12.025 TIMING: 42671000 CPU: 36941.2, 0.00935241/step Wall: 36941.2, 0.00935241/step, 19.0399 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42671000 1912.4346 10681.3455 6880.4611 82.1705 -81168.5208 492.2738 0.0000 0.0000 24309.0001 -36810.8353 308.9219 -61119.8353 -36637.1573 312.0721 84.1970 81.6853 350297.9534 -17.3349 -18.1379 LDB: ============= START OF LOAD BALANCING ============== 36946.4 LDB: ============== END OF LOAD BALANCING =============== 36946.4 LDB: =============== DONE WITH MIGRATION ================ 36946.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36946.8 LDB: Largest compute 3083 load 0.045799 is 13.9% of average load 0.328862 LDB: Average compute 0.011227 is 3.4% of average load 0.328862 LDB: TIME 36946.8 LOAD: AVG 0.328862 MAX 0.361881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36946.8 LOAD: AVG 0.328862 MAX 0.361881 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36946.8 LOAD: AVG 0.328862 MAX 0.346102 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36946.8 LDB: =============== DONE WITH MIGRATION ================ 36946.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42671500 35.2352 -82.8283 423.928 -82.8283 -62.2888 -183.006 423.928 -183.006 185.385 GPRESSURE: 42671500 -80.0368 -104.303 456.452 -149.617 63.5789 -218.192 300.848 -245.43 243.037 PRESSAVG: 42671500 -45.6641 54.1678 -26.3293 54.1678 -9.68493 28.6419 -26.3293 28.6419 9.88224 GPRESSAVG: 42671500 -46.1524 55.2945 -24.36 52.3371 -10.2801 29.8334 -24.5723 28.4506 10.2735 TIMING: 42671500 CPU: 36945.8, 0.00935201/step Wall: 36945.8, 0.00935201/step, 19.0378 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42671500 1885.3661 10452.3149 6867.1331 85.7564 -81041.8257 561.0050 0.0000 0.0000 24454.5501 -36735.7001 310.7716 -61190.2502 -36550.0088 311.6603 52.7773 75.5265 350810.0406 -15.1556 -15.3863 PRESSURE: 42672000 -163.693 14.6196 -133.714 14.6196 160.31 -18.779 -133.714 -18.779 -350.331 GPRESSURE: 42672000 -137.501 -78.5184 -105.443 147.731 123.613 -15.424 -79.1215 -65.3452 -287.277 PRESSAVG: 42672000 -24.3076 52.0034 6.46964 52.0034 13.3823 -19.8321 6.46964 -19.8321 -3.71356 GPRESSAVG: 42672000 -24.1904 52.1685 6.79145 55.1055 14.3693 -16.5009 5.63352 -19.444 -3.47936 TIMING: 42672000 CPU: 36950.5, 0.00923365/step Wall: 36950.5, 0.00923366/step, 18.7956 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42672000 1899.0441 10552.2025 6842.0061 81.8333 -81494.2851 765.2175 0.0000 0.0000 24641.3454 -36712.6361 313.1454 -61353.9816 -36530.2504 312.0315 -117.9044 -100.3886 351577.9182 -4.8796 -4.4335 PRESSURE: 42672500 -965.545 -297.912 -229.552 -297.912 -277.064 -151.492 -229.552 -151.492 -42.1492 GPRESSURE: 42672500 -827.499 -334.67 -125.915 -287.763 -223.337 -149.336 -105.119 -67.8781 -164.135 PRESSAVG: 42672500 -0.189389 43.3372 39.8643 43.3372 29.5075 5.40567 39.8643 5.40567 -12.7577 GPRESSAVG: 42672500 1.33432 44.0433 38.574 41.7753 28.6677 4.55091 41.3326 4.64115 -12.8449 TIMING: 42672500 CPU: 36955.1, 0.00928139/step Wall: 36955.1, 0.00928139/step, 18.8915 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42672500 1852.7581 10466.7163 6904.7928 85.5175 -81227.5014 442.9375 0.0000 0.0000 24467.5717 -37007.2077 310.9371 -61474.7793 -36822.0976 310.9121 -428.2529 -404.9904 350091.2221 5.5201 5.7190 LDB: ============= START OF LOAD BALANCING ============== 36961.3 LDB: ============== END OF LOAD BALANCING =============== 36961.3 LDB: =============== DONE WITH MIGRATION ================ 36961.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36961.6 LDB: Largest compute 3084 load 0.041336 is 12.6% of average load 0.329201 LDB: Average compute 0.011245 is 3.4% of average load 0.329201 LDB: TIME 36961.6 LOAD: AVG 0.329201 MAX 0.352806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36961.6 LOAD: AVG 0.329201 MAX 0.352806 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36961.6 LOAD: AVG 0.329201 MAX 0.345295 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36961.6 LDB: =============== DONE WITH MIGRATION ================ 36961.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42673000 73.8474 269.403 5.28036 269.403 28.1839 -268.057 5.28036 -268.057 -39.4447 GPRESSURE: 42673000 98.7357 297.468 -24.3144 241.394 156.002 -237.975 73.0234 -2.19045 -134.244 PRESSAVG: 42673000 6.20547 71.104 -51.7726 71.104 13.0745 -56.3521 -51.7726 -56.3521 -4.07718 GPRESSAVG: 42673000 6.0802 68.835 -49.5632 69.5124 12.732 -54.7858 -53.2797 -58.1582 -3.06019 TIMING: 42673000 CPU: 36959.7, 0.00928359/step Wall: 36959.7, 0.00928359/step, 18.8947 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42673000 1904.1131 10432.6549 6893.7877 88.9082 -81592.0279 765.6573 0.0000 0.0000 24482.4700 -37024.4366 311.1264 -61506.9066 -36857.1983 310.9633 20.8622 40.1646 349102.3068 5.0676 5.2507 PRESSURE: 42673500 -45.4096 161.274 244.838 161.274 131.376 39.588 244.838 39.588 599.197 GPRESSURE: 42673500 47.3653 19.9133 241.686 281.489 26.9772 -84.5418 233.393 175.33 677.624 PRESSAVG: 42673500 -15.6191 37.8486 40.1996 37.8486 24.7113 53.9185 40.1996 53.9185 -23.9307 GPRESSAVG: 42673500 -15.9066 37.0223 40.2156 38.2478 23.8657 53.2807 41.4822 52.5508 -23.681 TIMING: 42673500 CPU: 36964.4, 0.0092464/step Wall: 36964.4, 0.0092464/step, 18.8177 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42673500 1907.3150 10426.6280 6890.1261 86.8718 -81710.2327 800.4567 0.0000 0.0000 24371.5052 -37227.3299 309.7163 -61598.8351 -37051.0511 310.3230 228.3879 250.6555 348460.3895 -4.9461 -5.2407 PRESSURE: 42674000 503.908 -7.61036 98.2179 -7.61036 261.246 -220.723 98.2179 -220.723 -115.13 GPRESSURE: 42674000 373.494 42.1392 143.688 107.799 408.793 -224.889 86.4855 -309.101 -37.073 PRESSAVG: 42674000 49.6804 106.98 40.6714 106.98 -59.8072 -25.3328 40.6714 -25.3328 -2.27941 GPRESSAVG: 42674000 49.5203 104.647 42.0598 107.395 -59.3152 -26.2669 40.2411 -25.4792 -2.867 TIMING: 42674000 CPU: 36969, 0.00921737/step Wall: 36969, 0.00921737/step, 18.7573 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42674000 1898.4775 10511.2091 6886.0509 91.1921 -81393.1814 437.4062 0.0000 0.0000 24399.6969 -37169.1486 310.0745 -61568.8455 -36985.9316 310.2420 216.6750 248.4045 348535.4936 -4.1354 -4.2206 PRESSURE: 42674500 340.48 351.008 45.4572 351.008 -425.095 367.927 45.4572 367.927 557.248 GPRESSURE: 42674500 322.909 287.245 110.144 357.245 -320.529 280.37 77.1884 275.074 506.689 PRESSAVG: 42674500 0.804769 27.0467 -34.8151 27.0467 3.03183 -19.3161 -34.8151 -19.3161 0.449846 GPRESSAVG: 42674500 3.42401 26.4118 -34.6459 25.7271 2.59317 -18.1157 -32.4997 -18.2341 0.843105 TIMING: 42674500 CPU: 36973.6, 0.00927793/step Wall: 36973.6, 0.00927792/step, 18.8793 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42674500 1853.8776 10453.9644 6903.3919 89.5604 -81226.3556 440.9978 0.0000 0.0000 24250.3933 -37234.1703 308.1772 -61484.5636 -37055.3184 310.0396 157.5441 169.6896 348585.8785 1.4288 2.2868 LDB: ============= START OF LOAD BALANCING ============== 36976.1 LDB: ============== END OF LOAD BALANCING =============== 36976.1 LDB: =============== DONE WITH MIGRATION ================ 36976.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36976.4 LDB: Largest compute 3083 load 0.041283 is 12.5% of average load 0.330556 LDB: Average compute 0.011274 is 3.4% of average load 0.330556 LDB: TIME 36976.4 LOAD: AVG 0.330556 MAX 0.35916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36976.4 LOAD: AVG 0.330556 MAX 0.35916 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36976.4 LOAD: AVG 0.330556 MAX 0.348341 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36976.5 LDB: =============== DONE WITH MIGRATION ================ 36976.5 Info: useSync: 1 useProxySync: 0 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 -155.734 -110.176 289.118 -110.176 376.708 234.549 289.118 234.549 -320.418 GPRESSURE: 42675000 -48.6007 -245.033 129.681 -275.408 143.616 226.552 302.346 240.899 -125.479 PRESSAVG: 42675000 10.2694 56.3457 -55.9403 56.3457 -68.1532 -49.6417 -55.9403 -49.6417 17.8592 GPRESSAVG: 42675000 10.0517 56.2888 -55.6785 56.0171 -68.3499 -47.5726 -53.3256 -47.856 19.9178 TIMING: 42675000 CPU: 36978.3, 0.00935394/step Wall: 36978.3, 0.00935395/step, 19.0327 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42675000 1892.1493 10351.3170 6870.3205 94.7566 -81512.1654 462.2761 0.0000 0.0000 24513.2913 -37328.0547 311.5181 -61841.3460 -37148.2250 309.1262 -33.1481 -10.1545 348521.9617 -13.3415 -12.7935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42675000 PRESSURE: 42675500 195.131 383.586 -131.691 383.586 -187.601 -215.773 -131.691 -215.773 217.27 GPRESSURE: 42675500 121.835 198.853 -180.916 229.853 -280.317 -228.36 -55.9693 65.4149 387.158 PRESSAVG: 42675500 41.6371 111.104 -34.7645 111.104 -34.0733 10.6938 -34.7645 10.6938 2.73984 GPRESSAVG: 42675500 40.6072 109.356 -33.4837 109.586 -33.0579 9.91804 -36.4197 7.75711 2.76304 TIMING: 42675500 CPU: 36983, 0.00934731/step Wall: 36983, 0.00934731/step, 19.0179 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42675500 1897.2858 10485.3818 6920.8105 89.2651 -81493.2891 658.0548 0.0000 0.0000 24316.9489 -37125.5423 309.0230 -61442.4912 -36952.2319 310.5901 74.9332 76.2255 348359.0506 3.4345 3.4374 PRESSURE: 42676000 -18.3928 308.602 -128.774 308.602 409.157 -266.722 -128.774 -266.722 -3.3994 GPRESSURE: 42676000 26.1725 75.9585 -111.322 212.543 426.437 -450.344 55.2062 -163.086 37.2059 PRESSAVG: 42676000 22.7755 24.6448 -16.2027 24.6448 -20.1149 -52.7626 -16.2027 -52.7626 -10.8612 GPRESSAVG: 42676000 23.2891 27.41 -16.0777 24.9999 -18.8645 -51.7912 -14.0602 -52.2791 -9.1485 TIMING: 42676000 CPU: 36987.6, 0.009339/step Wall: 36987.6, 0.009339/step, 18.9997 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42676000 1889.1006 10512.5913 6951.1937 86.6675 -81532.4185 634.5609 0.0000 0.0000 24325.6444 -37132.6601 309.1335 -61458.3045 -36954.7423 310.0604 129.1217 163.2719 349016.3061 -2.7335 -1.5746 LDB: ============= START OF LOAD BALANCING ============== 36991 LDB: ============== END OF LOAD BALANCING =============== 36991 LDB: =============== DONE WITH MIGRATION ================ 36991 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36991.4 LDB: Largest compute 3084 load 0.045277 is 13.7% of average load 0.330147 LDB: Average compute 0.011269 is 3.4% of average load 0.330147 LDB: TIME 36991.4 LOAD: AVG 0.330147 MAX 0.355497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 36991.4 LOAD: AVG 0.330147 MAX 0.355497 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 36991.4 LOAD: AVG 0.330147 MAX 0.347849 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 36991.4 LDB: =============== DONE WITH MIGRATION ================ 36991.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42676500 -465.393 329.761 122.551 329.761 -136.964 150.898 122.551 150.898 -207.211 GPRESSURE: 42676500 -418.803 188.967 88.1336 353.126 -138.478 158.949 133.923 142.838 -142.676 PRESSAVG: 42676500 20.5619 105.926 -18.4013 105.926 -38.8035 39.6156 -18.4013 39.6156 29.4088 GPRESSAVG: 42676500 21.7956 104.596 -17.5715 107.143 -39.0135 41.6726 -18.9602 39.6065 27.9251 TIMING: 42676500 CPU: 36992.3, 0.00934671/step Wall: 36992.3, 0.00934671/step, 19.0141 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42676500 1862.2292 10621.1887 6934.0540 96.5098 -81492.8963 535.4371 0.0000 0.0000 24437.6929 -37005.7846 310.5574 -61443.4776 -36829.3725 310.5764 -269.8560 -233.3189 349485.4760 3.7224 3.5691 PRESSURE: 42677000 -347.536 31.4515 4.68052 31.4515 86.2397 -392.885 4.68052 -392.885 272.387 GPRESSURE: 42677000 -203.625 17.5827 36.759 60.7829 82.0036 -422.468 -32.7122 -441.164 204.984 PRESSAVG: 42677000 56.6144 41.8826 4.18913 41.8826 -17.3676 33.808 4.18913 33.808 -0.949988 GPRESSAVG: 42677000 57.6882 41.2508 3.79766 43.4225 -18.0618 32.405 2.84544 33.8501 -2.34046 TIMING: 42677000 CPU: 36996.9, 0.00924263/step Wall: 36996.9, 0.00924263/step, 18.801 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42677000 1893.3601 10584.6113 6894.9824 77.1511 -81439.3898 678.9509 0.0000 0.0000 24588.5717 -36721.7623 312.4748 -61310.3340 -36549.6968 311.1015 3.6969 27.7878 350534.7782 12.7656 12.4287 PRESSURE: 42677500 -520.673 455.683 -99.0322 455.683 -238.679 -76.0096 -99.0322 -76.0096 25.3867 GPRESSURE: 42677500 -524.22 341.998 85.7791 483.343 -140.122 14.5564 -168.913 -175.794 14.1681 PRESSAVG: 42677500 -39.854 43.1091 -15.4884 43.1091 29.6878 -5.78994 -15.4884 -5.78994 30.8246 GPRESSAVG: 42677500 -40.7055 41.5907 -13.676 42.1545 29.6336 -5.8769 -15.1145 -6.52822 32.2249 TIMING: 42677500 CPU: 37001.5, 0.00920504/step Wall: 37001.5, 0.00920504/step, 18.7233 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42677500 1885.9582 10505.5383 6855.5122 99.1555 -81086.4772 415.4117 0.0000 0.0000 24471.2247 -36853.6765 310.9835 -61324.9012 -36671.7406 310.8222 -244.6552 -216.7245 352480.5996 6.8862 7.0510 LDB: ============= START OF LOAD BALANCING ============== 37005.9 LDB: ============== END OF LOAD BALANCING =============== 37005.9 LDB: =============== DONE WITH MIGRATION ================ 37005.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37006.2 LDB: Largest compute 3083 load 0.041654 is 12.7% of average load 0.328133 LDB: Average compute 0.011232 is 3.4% of average load 0.328133 LDB: TIME 37006.2 LOAD: AVG 0.328133 MAX 0.360663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37006.2 LOAD: AVG 0.328133 MAX 0.360663 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37006.2 LOAD: AVG 0.328133 MAX 0.345526 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37006.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37006.2 PRESSURE: 42678000 669.016 40.9515 -51.2022 40.9515 -245.12 25.1412 -51.2022 25.1412 586.951 GPRESSURE: 42678000 625.84 151.609 -134.751 -149.401 25.7335 15.3271 52.2279 41.3188 371.622 PRESSAVG: 42678000 43.0249 12.2027 23.7387 12.2027 -33.2793 -32.8554 23.7387 -32.8554 -7.93967 GPRESSAVG: 42678000 40.6502 11.6402 24.4123 11.1533 -32.452 -34.369 24.9572 -32.0924 -6.41745 TIMING: 42678000 CPU: 37006.2, 0.00929248/step Wall: 37006.2, 0.00929248/step, 18.8999 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42678000 1899.9969 10454.1722 6888.2784 97.0058 -81549.1405 625.1086 0.0000 0.0000 24353.6045 -37230.9742 309.4888 -61584.5787 -37054.4827 310.9029 336.9491 341.0652 350507.7212 0.6020 0.5936 PRESSURE: 42678500 -129.502 -154.407 234.183 -154.407 171.498 118.189 234.183 118.189 875.735 GPRESSURE: 42678500 -39.9316 49.4783 111.885 -226.677 217.998 237.005 194.706 164.743 754.347 PRESSAVG: 42678500 -9.91952 16.5499 -11.4025 16.5499 -14.0472 -44.2025 -11.4025 -44.2025 -1.06271 GPRESSAVG: 42678500 -8.91704 19.4388 -13.6628 17.2889 -14.4577 -44.4855 -12.2736 -45.6722 -0.933987 TIMING: 42678500 CPU: 37010.8, 0.00930213/step Wall: 37010.8, 0.00930213/step, 18.9182 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42678500 1913.9510 10493.3869 6881.5558 87.9163 -81864.0643 828.5183 0.0000 0.0000 24406.7060 -37252.0300 310.1636 -61658.7360 -37079.4242 309.5783 305.9103 310.8044 349353.2468 -8.3431 -8.1029 PRESSURE: 42679000 -172.415 114.579 -340.821 114.579 -20.2682 123.968 -340.821 123.968 -208.777 GPRESSURE: 42679000 -86.158 145.17 -248.638 103.092 75.0263 75.362 25.804 13.5153 -350.852 PRESSAVG: 42679000 -24.3992 21.1497 -16.0646 21.1497 -16.5246 -33.4699 -16.0646 -33.4699 -18.0957 GPRESSAVG: 42679000 -22.1488 20.0962 -14.7898 19.8081 -16.8175 -34.1724 -15.9139 -33.3248 -19.0082 TIMING: 42679000 CPU: 37015.5, 0.00929019/step Wall: 37015.5, 0.00929019/step, 18.8926 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42679000 1915.2201 10502.3164 6953.7889 88.3593 -81365.9525 485.6725 0.0000 0.0000 24426.2275 -36994.3678 310.4117 -61420.5953 -36818.1147 310.4394 -133.8202 -120.6611 350123.9525 -19.6732 -19.3248 LDB: ============= START OF LOAD BALANCING ============== 37020.7 LDB: ============== END OF LOAD BALANCING =============== 37020.7 LDB: =============== DONE WITH MIGRATION ================ 37020.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37021.1 LDB: Largest compute 1084 load 0.042928 is 13.0% of average load 0.329314 LDB: Average compute 0.011237 is 3.4% of average load 0.329314 LDB: TIME 37021.1 LOAD: AVG 0.329314 MAX 0.358214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37021.1 LOAD: AVG 0.329314 MAX 0.358214 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37021.1 LOAD: AVG 0.329314 MAX 0.347071 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37021.1 LDB: =============== DONE WITH MIGRATION ================ 37021.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42679500 -392.092 57.061 7.73542 57.061 -332.416 -332.046 7.73542 -332.046 179.653 GPRESSURE: 42679500 -363.368 128.379 6.76877 -84.2563 -410.137 -447.691 35.0625 -192.849 252.026 PRESSAVG: 42679500 18.612 10.2457 -36.5687 10.2457 -61.4946 2.4242 -36.5687 2.4242 5.21118 GPRESSAVG: 42679500 16.8722 12.8845 -35.405 9.87766 -60.795 1.42574 -34.7123 3.24539 5.71506 TIMING: 42679500 CPU: 37020.1, 0.00932441/step Wall: 37020.1, 0.00932441/step, 18.9609 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42679500 1907.6540 10542.2863 6954.8735 96.8723 -81584.4372 567.0062 0.0000 0.0000 24514.1424 -37001.6026 311.5289 -61515.7450 -36834.7580 311.2841 -181.6181 -173.8264 350977.2439 -12.5571 -12.7359 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 -12.6559 -211.001 -46.9718 -211.001 -93.1805 -218.232 -46.9718 -218.232 363.758 GPRESSURE: 42680000 67.9008 -289.913 -93.5751 -144.8 8.5076 -201.434 -28.2232 -248.097 294.6 PRESSAVG: 42680000 2.34511 -13.0333 -4.01076 -13.0333 -43.9106 -59.5382 -4.01076 -59.5382 -2.34572 GPRESSAVG: 42680000 2.57537 -12.2899 -3.81955 -15.0828 -44.8141 -58.7647 -4.94766 -56.793 -2.72664 TIMING: 42680000 CPU: 37024.8, 0.00931042/step Wall: 37024.8, 0.00931042/step, 18.9312 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42680000 1917.7454 10501.7345 6885.9807 92.5280 -81461.5998 578.9908 0.0000 0.0000 24415.7317 -37068.8888 310.2783 -61484.6204 -36889.7727 310.0899 85.9738 123.6696 349651.0705 -14.6371 -14.9885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42680000 PRESSURE: 42680500 -300.302 405.414 95.4319 405.414 265.632 -134.248 95.4319 -134.248 -27.5497 GPRESSURE: 42680500 -388.977 356.683 123.432 323.671 429.487 -43.4929 56.4406 -216.886 -47.8494 PRESSAVG: 42680500 18.0281 -12.1968 -46.0293 -12.1968 2.40791 -15.3707 -46.0293 -15.3707 17.7423 GPRESSAVG: 42680500 17.5555 -12.4435 -45.2414 -11.9451 3.92414 -14.9496 -47.565 -16.0293 16.7574 TIMING: 42680500 CPU: 37029.5, 0.00940465/step Wall: 37029.5, 0.00940465/step, 19.1215 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42680500 1887.5675 10501.3921 6935.8837 84.6588 -81500.4036 541.0285 0.0000 0.0000 24282.0447 -37267.8282 308.5794 -61549.8729 -37095.5777 310.0784 -20.7401 -2.4466 349835.7195 12.7261 12.7457 LDB: ============= START OF LOAD BALANCING ============== 37035.7 LDB: ============== END OF LOAD BALANCING =============== 37035.7 LDB: =============== DONE WITH MIGRATION ================ 37035.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37036.1 LDB: Largest compute 3084 load 0.043293 is 13.1% of average load 0.329380 LDB: Average compute 0.011236 is 3.4% of average load 0.329380 LDB: TIME 37036.1 LOAD: AVG 0.32938 MAX 0.361871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37036.1 LOAD: AVG 0.32938 MAX 0.361871 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37036.1 LOAD: AVG 0.32938 MAX 0.347179 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37036.1 LDB: =============== DONE WITH MIGRATION ================ 37036.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42681000 86.5012 -178.595 290.081 -178.595 -353.211 -157.761 290.081 -157.761 590.256 GPRESSURE: 42681000 22.4149 45.7667 199.371 -56.3566 -269.648 -129.774 202.196 -159.329 580.154 PRESSAVG: 42681000 15.8455 46.617 1.34228 46.617 -8.28932 -17.9748 1.34228 -17.9748 -9.84304 GPRESSAVG: 42681000 17.998 46.8615 -0.386671 45.2439 -8.67617 -17.5771 1.77947 -16.389 -8.6484 TIMING: 42681000 CPU: 37034.2, 0.00939732/step Wall: 37034.2, 0.00939732/step, 19.1053 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42681000 1909.7778 10450.1060 6929.2684 88.7656 -81696.4968 969.6523 0.0000 0.0000 24149.6398 -37199.2870 306.8968 -61348.9268 -37028.1285 308.5051 107.8487 110.9735 350951.5558 -0.7623 0.2245 PRESSURE: 42681500 572.783 -97.864 141.883 -97.864 84.8738 -11.713 141.883 -11.713 240.899 GPRESSURE: 42681500 545.517 -116.438 39.2645 -17.9773 37.5051 -46.2204 301.428 49.4809 305.183 PRESSAVG: 42681500 -38.8997 20.3894 27.5667 20.3894 66.3688 20.8809 27.5667 20.8809 11.5469 GPRESSAVG: 42681500 -38.8992 20.0571 26.7355 19.8186 65.1691 21.7245 28.2739 22.6464 12.1882 TIMING: 42681500 CPU: 37038.8, 0.00920834/step Wall: 37038.8, 0.00920834/step, 18.7198 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42681500 1930.8799 10420.0873 6924.8435 104.5505 -81601.3496 707.0438 0.0000 0.0000 24564.0453 -36949.8994 312.1631 -61513.9447 -36777.1459 310.1013 299.5185 296.0685 350639.7830 13.0053 12.8193 PRESSURE: 42682000 429.019 -22.6145 -151.553 -22.6145 194.466 -11.3926 -151.553 -11.3926 -123.187 GPRESSURE: 42682000 331.009 -41.6034 -168.751 -112.662 376.153 56.624 4.37236 11.9525 -196.852 PRESSAVG: 42682000 -25.5509 -0.158129 -43.2844 -0.158129 34.6666 -49.4571 -43.2844 -49.4571 -10.9741 GPRESSAVG: 42682000 -25.0076 0.340357 -42.0165 -0.259518 36.6016 -49.0594 -45.1924 -49.8654 -11.9538 TIMING: 42682000 CPU: 37043.4, 0.00924141/step Wall: 37043.4, 0.00924141/step, 18.7857 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42682000 1906.7375 10299.5327 6921.6974 102.3669 -81500.8158 573.7131 0.0000 0.0000 24541.1771 -37155.5911 311.8725 -61696.7681 -36971.2367 310.7120 166.7663 170.1033 351571.9340 -0.6195 -0.1199 PRESSURE: 42682500 118.931 72.9118 -135.607 72.9118 233.429 281.641 -135.607 281.641 -515.283 GPRESSURE: 42682500 120.927 195.281 -84.1312 -63.0081 187.184 189.512 -219.32 37.368 -386.462 PRESSAVG: 42682500 5.79705 50.5037 -11.5297 50.5037 -1.29166 33.631 -11.5297 33.631 -1.09437 GPRESSAVG: 42682500 7.92993 50.2891 -11.4999 49.7078 -2.17211 33.195 -11.1875 34.0843 -1.55522 TIMING: 42682500 CPU: 37048.1, 0.00933063/step Wall: 37048.1, 0.00933063/step, 18.9658 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42682500 1936.1007 10439.1797 6924.7662 79.5527 -81455.4623 740.8946 0.0000 0.0000 24442.4212 -36892.5472 310.6175 -61334.9685 -36715.5089 310.6981 -54.3075 -26.1169 350369.6885 1.1370 1.4009 LDB: ============= START OF LOAD BALANCING ============== 37050.5 LDB: ============== END OF LOAD BALANCING =============== 37050.5 LDB: =============== DONE WITH MIGRATION ================ 37050.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37050.9 LDB: Largest compute 454 load 0.041151 is 12.5% of average load 0.329156 LDB: Average compute 0.011228 is 3.4% of average load 0.329156 LDB: TIME 37050.9 LOAD: AVG 0.329156 MAX 0.362345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37050.9 LOAD: AVG 0.329156 MAX 0.362345 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37050.9 LOAD: AVG 0.329156 MAX 0.34702 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37050.9 LDB: =============== DONE WITH MIGRATION ================ 37050.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42683000 -140.712 193.431 333.543 193.431 -537.321 40.0487 333.543 40.0487 269.448 GPRESSURE: 42683000 -221.638 321.78 323.345 128.992 -425.099 9.41324 490.256 -86.9255 274.952 PRESSAVG: 42683000 -27.239 11.9757 60.1089 11.9757 43.7672 31.1047 60.1089 31.1047 0.673691 GPRESSAVG: 42683000 -27.2174 11.9589 60.282 12.2751 44.313 31.2804 61.1916 31.2589 1.11545 TIMING: 42683000 CPU: 37052.7, 0.00924313/step Wall: 37052.7, 0.00924313/step, 18.7867 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42683000 1951.8436 10390.5214 6902.1097 85.7015 -81423.1632 542.6343 0.0000 0.0000 24533.3175 -37017.0352 311.7726 -61550.3527 -36825.5310 311.1513 -136.1953 -123.9285 350974.8346 5.7340 6.0703 PRESSURE: 42683500 -91.3239 35.7857 -3.23023 35.7857 -656.84 -109.43 -3.23023 -109.43 -533.144 GPRESSURE: 42683500 -40.306 -131.938 -198.273 -54.8128 -679.522 -46.3885 13.1221 54.8522 -523.422 PRESSAVG: 42683500 -25.1178 41.9646 36.0219 41.9646 41.0465 7.89357 36.0219 7.89357 7.92068 GPRESSAVG: 42683500 -24.2697 41.499 34.7969 40.9706 41.2445 9.92078 35.5287 7.25387 8.30123 TIMING: 42683500 CPU: 37057.3, 0.00924752/step Wall: 37057.3, 0.00924752/step, 18.7943 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42683500 1924.3940 10447.9044 6910.9154 102.6317 -81270.7960 495.4743 0.0000 0.0000 24363.7664 -37025.7097 309.6179 -61389.4761 -36847.8027 310.4833 -427.1028 -414.4165 351704.9961 7.9498 8.4254 PRESSURE: 42684000 74.6555 250.93 28.5759 250.93 123.392 -253.243 28.5759 -253.243 294.551 GPRESSURE: 42684000 154.777 145.011 27.2275 243.883 137.192 -100.774 116.711 -355.041 245.583 PRESSAVG: 42684000 -90.2234 24.8806 -0.481287 24.8806 4.62716 -64.6697 -0.481287 -64.6697 -30.7666 GPRESSAVG: 42684000 -88.9496 25.0954 -0.965659 27.3612 6.51676 -65.2875 0.415913 -67.9716 -29.8798 TIMING: 42684000 CPU: 37062, 0.00928652/step Wall: 37062, 0.00928652/step, 18.8723 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42684000 1847.4609 10360.1781 6910.8947 90.0628 -81394.9593 774.2099 0.0000 0.0000 24426.0908 -36986.0621 310.4099 -61412.1529 -36803.8205 310.7509 164.1994 179.1838 350400.1861 -38.7876 -37.4375 LDB: ============= START OF LOAD BALANCING ============== 37065.4 LDB: ============== END OF LOAD BALANCING =============== 37065.4 LDB: =============== DONE WITH MIGRATION ================ 37065.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37065.7 LDB: Largest compute 3083 load 0.045817 is 13.9% of average load 0.329654 LDB: Average compute 0.011202 is 3.4% of average load 0.329654 LDB: TIME 37065.7 LOAD: AVG 0.329654 MAX 0.357589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37065.7 LOAD: AVG 0.329654 MAX 0.357589 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37065.7 LOAD: AVG 0.329654 MAX 0.347435 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37065.7 LDB: =============== DONE WITH MIGRATION ================ 37065.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42684500 -388.463 -187.561 188.935 -187.561 906.945 234.293 188.935 234.293 1045.83 GPRESSURE: 42684500 -391.295 -270.301 202.468 14.9071 1018.55 165.683 98.3956 205.315 1057.53 PRESSAVG: 42684500 -46.8001 -21.6106 -27.5972 -21.6106 86.9727 -35.1294 -27.5972 -35.1294 12.0901 GPRESSAVG: 42684500 -47.8548 -20.8106 -25.9523 -22.0431 86.1802 -35.8016 -26.227 -33.6613 12.5735 TIMING: 42684500 CPU: 37066.6, 0.00927792/step Wall: 37066.6, 0.00927792/step, 18.8535 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42684500 1906.2527 10311.4508 6968.4746 94.7944 -81852.6646 1000.7505 0.0000 0.0000 24525.2111 -37045.7306 311.6696 -61570.9416 -36869.4273 310.3038 521.4384 561.5927 350741.3358 17.4209 16.9663 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 -95.9093 68.8435 227.125 68.8435 -243.259 -256.245 227.125 -256.245 217.662 GPRESSURE: 42685000 -48.2702 111.624 186.168 19.2869 -119.553 -263.592 72.965 -56.6722 162.003 PRESSAVG: 42685000 -78.2836 14.5779 -1.42512 14.5779 66.1912 -13.9769 -1.42512 -13.9769 -17.7463 GPRESSAVG: 42685000 -79.5814 15.5606 -2.15742 13.3359 65.5121 -13.2295 -0.335811 -13.9366 -16.9391 TIMING: 42685000 CPU: 37071.2, 0.00928268/step Wall: 37071.2, 0.00928268/step, 18.8619 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42685000 1914.5947 10397.5133 6977.7869 78.4111 -81377.2565 559.0366 0.0000 0.0000 24460.8419 -36989.0720 310.8516 -61449.9138 -36815.4623 310.2064 -40.5018 -1.9399 351605.2672 -9.9462 -10.3361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42685000 PRESSURE: 42685500 -302.435 -74.8179 -71.8341 -74.8179 130.037 14.0959 -71.8341 14.0959 327.727 GPRESSURE: 42685500 -261.224 -94.8679 -59.2562 -96.8733 188.311 166.485 7.01442 -14.8245 371.968 PRESSAVG: 42685500 -105.579 -13.8966 -34.7234 -13.8966 68.6443 -45.6812 -34.7234 -45.6812 21.9254 GPRESSAVG: 42685500 -104.474 -16.3727 -36.1555 -13.9065 66.933 -45.7371 -34.3802 -45.6729 21.0951 TIMING: 42685500 CPU: 37075.9, 0.00929914/step Wall: 37075.9, 0.00929914/step, 18.894 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42685500 1855.0639 10422.3707 6963.4344 88.1110 -81713.5752 923.9906 0.0000 0.0000 24623.9686 -36836.6359 312.9246 -61460.6045 -36659.5721 311.1227 51.7765 99.6850 350840.0594 -5.0032 -5.4819 LDB: ============= START OF LOAD BALANCING ============== 37080.2 LDB: ============== END OF LOAD BALANCING =============== 37080.2 LDB: =============== DONE WITH MIGRATION ================ 37080.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37080.6 LDB: Largest compute 1084 load 0.043551 is 13.2% of average load 0.329394 LDB: Average compute 0.011251 is 3.4% of average load 0.329394 LDB: TIME 37080.6 LOAD: AVG 0.329394 MAX 0.352489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37080.6 LOAD: AVG 0.329394 MAX 0.352489 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37080.6 LOAD: AVG 0.329394 MAX 0.347053 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37080.6 LDB: =============== DONE WITH MIGRATION ================ 37080.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42686000 -479.205 103.628 189.463 103.628 -575.774 -405.282 189.463 -405.282 -462.088 GPRESSURE: 42686000 -594.012 -131.737 174.323 -113.92 -419.573 -456.919 190.71 -462.971 -469.53 PRESSAVG: 42686000 -68.3266 14.9173 -38.2773 14.9173 79.3831 -73.7867 -38.2773 -73.7867 -14.9153 GPRESSAVG: 42686000 -69.6274 14.6346 -37.3259 15.0106 80.4613 -74.3148 -40.2927 -74.2864 -14.1477 TIMING: 42686000 CPU: 37080.5, 0.009259/step Wall: 37080.5, 0.009259/step, 18.8112 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42686000 1901.8664 10463.0961 6929.4365 73.5992 -81478.5714 519.3020 0.0000 0.0000 24322.4870 -37268.7843 309.0933 -61591.2713 -37092.5289 310.4301 -505.6888 -494.3718 351818.0019 -1.2863 -1.1046 PRESSURE: 42686500 472.581 -169.871 -381.175 -169.871 410.125 -192.663 -381.175 -192.663 38.0512 GPRESSURE: 42686500 355.369 22.5976 -475.369 -220.328 488.873 -151.582 -345.811 -180.353 140.345 PRESSAVG: 42686500 -92.1239 8.44297 -106.429 8.44297 73.7898 -16.5004 -106.429 -16.5004 22.4871 GPRESSAVG: 42686500 -93.1045 8.4906 -107.462 8.58297 73.8803 -15.0329 -104.216 -18.4354 21.8048 TIMING: 42686500 CPU: 37085.2, 0.00928395/step Wall: 37085.2, 0.00928395/step, 18.8606 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42686500 1910.0454 10424.6141 6903.8794 80.0305 -81638.8870 826.2607 0.0000 0.0000 24254.7373 -37239.3195 308.2324 -61494.0568 -37066.4668 309.1163 306.9191 328.1957 350186.2309 1.3843 0.8602 PRESSURE: 42687000 -343.524 78.7073 -93.6078 78.7073 59.6619 -291.601 -93.6078 -291.601 -32.2064 GPRESSURE: 42687000 -229.157 170.577 -82.0969 -8.9661 -22.3727 -231.792 -59.4084 -241.673 -9.165 PRESSAVG: 42687000 -45.7081 12.2826 -50.0439 12.2826 38.3181 -67.7176 -50.0439 -67.7176 -9.23811 GPRESSAVG: 42687000 -46.5112 13.1811 -49.3398 8.97936 38.7848 -68.9291 -48.871 -68.9872 -9.31166 TIMING: 42687000 CPU: 37089.8, 0.0092136/step Wall: 37089.8, 0.0092136/step, 18.7164 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42687000 1888.5601 10393.3200 6898.4971 82.1864 -81089.0609 356.8207 0.0000 0.0000 24290.9285 -37178.7481 308.6923 -61469.6766 -37002.9733 309.1432 -105.3561 -86.8982 350991.1528 -5.5427 -5.6794 LDB: ============= START OF LOAD BALANCING ============== 37095 LDB: ============== END OF LOAD BALANCING =============== 37095 LDB: =============== DONE WITH MIGRATION ================ 37095 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37095.4 LDB: Largest compute 1536 load 0.041841 is 12.7% of average load 0.328581 LDB: Average compute 0.011213 is 3.4% of average load 0.328581 LDB: TIME 37095.4 LOAD: AVG 0.328581 MAX 0.356095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37095.4 LOAD: AVG 0.328581 MAX 0.356095 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37095.4 LOAD: AVG 0.328581 MAX 0.34621 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37095.4 LDB: =============== DONE WITH MIGRATION ================ 37095.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42687500 -141.843 250.957 -254.78 250.957 92.0288 -80.5554 -254.78 -80.5554 165.676 GPRESSURE: 42687500 -99.3727 342.794 -399.959 289.559 85.8267 6.57457 -236.247 -159.298 215.601 PRESSAVG: 42687500 -5.45472 35.7583 -42.3044 35.7583 -36.9599 -38.8243 -42.3044 -38.8243 30.0745 GPRESSAVG: 42687500 -6.99365 37.4387 -42.0441 38.1902 -36.5847 -37.9066 -43.9747 -39.1202 30.4702 TIMING: 42687500 CPU: 37094.4, 0.00924203/step Wall: 37094.4, 0.00924203/step, 18.7729 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42687500 1879.9328 10355.2454 6958.0560 81.3744 -81449.8431 733.9379 0.0000 0.0000 24355.5761 -37085.7206 309.5138 -61441.2966 -36903.8980 311.2776 38.6207 67.3516 351304.7153 -4.1134 -4.3694 PRESSURE: 42688000 -431.344 -51.8564 25.7683 -51.8564 353.791 11.3967 25.7683 11.3967 -195.331 GPRESSURE: 42688000 -399.487 -46.5294 109.887 -97.6641 344.367 45.5268 146.438 -126.918 -138.874 PRESSAVG: 42688000 -2.00794 -15.2696 5.83173 -15.2696 -12.8884 -11.0662 5.83173 -11.0662 23.6104 GPRESSAVG: 42688000 -3.06168 -17.0558 6.08838 -15.9 -14.2099 -9.80172 7.04359 -11.284 24.4529 TIMING: 42688000 CPU: 37099, 0.00919145/step Wall: 37099, 0.00919145/step, 18.6689 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42688000 1922.4889 10446.5266 6903.0551 95.7333 -81509.5117 893.1363 0.0000 0.0000 24306.7844 -36941.7871 308.8938 -61248.5715 -36774.8322 310.6772 -90.9612 -64.6645 353103.7695 2.9047 2.3938 PRESSURE: 42688500 -370.265 277.73 -187.041 277.73 -468.284 76.7138 -187.041 76.7138 112.087 GPRESSURE: 42688500 -326.424 19.3904 -123.661 229.162 -285.995 194.261 -97.3795 -166.061 -49.5843 PRESSAVG: 42688500 3.24694 25.801 0.231753 25.801 26.3475 -12.4424 0.231753 -12.4424 14.3154 GPRESSAVG: 42688500 3.94821 25.3957 0.416537 25.8916 27.6429 -12.2575 -1.679 -13.6545 13.0559 TIMING: 42688500 CPU: 37103.6, 0.00921858/step Wall: 37103.6, 0.00921858/step, 18.7227 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42688500 1944.4802 10398.0258 6985.5344 89.3860 -81383.4345 632.6298 0.0000 0.0000 24617.3901 -36715.9882 312.8410 -61333.3783 -36531.0655 311.5682 -242.1538 -220.6674 351225.9774 14.6366 14.8823 LDB: ============= START OF LOAD BALANCING ============== 37109.8 LDB: ============== END OF LOAD BALANCING =============== 37109.8 LDB: =============== DONE WITH MIGRATION ================ 37109.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37110.1 LDB: Largest compute 3084 load 0.041223 is 12.5% of average load 0.330841 LDB: Average compute 0.011230 is 3.4% of average load 0.330841 LDB: TIME 37110.1 LOAD: AVG 0.330841 MAX 0.35775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37110.1 LOAD: AVG 0.330841 MAX 0.35775 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37110.1 LOAD: AVG 0.330841 MAX 0.348567 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37110.1 LDB: =============== DONE WITH MIGRATION ================ 37110.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42689000 329.633 267.711 -519.168 267.711 -322.28 -35.2411 -519.168 -35.2411 114.238 GPRESSURE: 42689000 240.908 108.22 -419.981 222.483 -202.688 -44.2766 -344.231 -68.9567 107.641 PRESSAVG: 42689000 74.409 14.8849 1.41958 14.8849 -43.63 -17.3049 1.41958 -17.3049 4.31558 GPRESSAVG: 42689000 72.1117 15.2999 0.450369 12.8432 -42.257 -18.0222 0.0764884 -17.6711 4.54936 TIMING: 42689000 CPU: 37108.2, 0.00928207/step Wall: 37108.2, 0.00928207/step, 18.8503 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42689000 1912.1405 10503.9662 6888.6332 84.9884 -81462.1239 625.3486 0.0000 0.0000 24627.2794 -36819.7675 312.9667 -61447.0469 -36638.1964 311.5881 40.5305 48.6203 350177.1751 11.6982 11.4680 PRESSURE: 42689500 60.0797 341.576 -424.037 341.576 426.732 -20.0518 -424.037 -20.0518 -294.278 GPRESSURE: 42689500 71.285 225.502 -371.063 250.383 498.027 -175.3 -282.027 114.257 -312.249 PRESSAVG: 42689500 34.2077 15.0145 -45.3882 15.0145 -22.0506 -14.1253 -45.3882 -14.1253 -5.69875 GPRESSAVG: 42689500 35.5125 13.8533 -46.4032 17.2229 -22.8466 -15.1924 -45.4633 -13.6521 -4.82206 TIMING: 42689500 CPU: 37112.8, 0.00920978/step Wall: 37112.8, 0.00920978/step, 18.7022 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42689500 1907.6000 10470.3874 6935.2011 85.7568 -81540.7002 732.7780 0.0000 0.0000 24517.8412 -36891.1357 311.5759 -61408.9769 -36718.4816 311.1178 64.1782 85.6876 351144.2578 2.1528 2.6146 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 398.114 -100.45 138.924 -100.45 -170.248 293.379 138.924 293.379 720.189 GPRESSURE: 42690000 359.017 -274.344 66.8372 -73.7795 -40.9685 253.002 -93.3473 242.592 736.912 PRESSAVG: 42690000 7.80412 25.7985 5.58136 25.7985 -28.7815 -17.7136 5.58136 -17.7136 -17.9787 GPRESSAVG: 42690000 8.46794 24.9396 6.89963 26.2698 -29.709 -17.0486 6.56455 -16.1213 -17.9313 TIMING: 42690000 CPU: 37117.5, 0.00926038/step Wall: 37117.5, 0.00926038/step, 18.8037 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42690000 1916.5959 10478.2275 6876.2520 93.8184 -81602.7047 730.1113 0.0000 0.0000 24532.7096 -36974.9899 311.7649 -61507.6995 -36788.2738 311.3533 316.0179 351.6534 349693.3486 -12.9854 -13.0575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42690000 PRESSURE: 42690500 -303.915 112.91 -283.597 112.91 -295.237 79.7841 -283.597 79.7841 -30.7284 GPRESSURE: 42690500 -247.774 83.6714 -426.673 158.408 -221.838 11.7989 -282.854 102.349 -39.8376 PRESSAVG: 42690500 26.4069 32.0348 53.0478 32.0348 24.8329 -55.6864 53.0478 -55.6864 1.42873 GPRESSAVG: 42690500 24.9248 32.2505 52.3667 29.5515 24.5831 -57.7404 55.1554 -56.9274 2.70522 TIMING: 42690500 CPU: 37122.1, 0.00927316/step Wall: 37122.1, 0.00927317/step, 18.8284 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42690500 1863.1664 10359.1802 6897.0385 99.5004 -81091.7067 381.6713 0.0000 0.0000 23995.3671 -37495.7829 304.9362 -61491.1500 -37322.9387 309.2888 -209.9604 -169.8164 351158.1407 17.5562 17.4043 LDB: ============= START OF LOAD BALANCING ============== 37124.6 LDB: ============== END OF LOAD BALANCING =============== 37124.6 LDB: =============== DONE WITH MIGRATION ================ 37124.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37124.9 LDB: Largest compute 1084 load 0.043761 is 13.3% of average load 0.329071 LDB: Average compute 0.011242 is 3.4% of average load 0.329071 LDB: TIME 37124.9 LOAD: AVG 0.329071 MAX 0.354455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37125 LOAD: AVG 0.329071 MAX 0.354455 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37125 LOAD: AVG 0.329071 MAX 0.34696 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37125 LDB: =============== DONE WITH MIGRATION ================ 37125 Info: useSync: 1 useProxySync: 0 PRESSURE: 42691000 236.634 575.417 32.8282 575.417 -390.208 -223.725 32.8282 -223.725 498.072 GPRESSURE: 42691000 343.199 504.471 -59.0448 506.887 -395.033 -176.337 88.1707 -112.613 427.784 PRESSAVG: 42691000 -82.2185 28.1355 20.5102 28.1355 15.9305 6.19311 20.5102 6.19311 -23.9465 GPRESSAVG: 42691000 -81.5186 30.1584 16.9698 30.102 14.7787 6.8097 20.6384 6.24504 -23.5796 TIMING: 42691000 CPU: 37126.7, 0.00926064/step Wall: 37126.7, 0.00926064/step, 18.8017 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42691000 1844.2199 10354.4782 6888.5811 86.9640 -81614.6589 619.9126 0.0000 0.0000 24172.6485 -37647.8546 307.1892 -61820.5031 -37475.9318 308.0494 114.8324 125.3167 350583.6592 -30.0782 -30.1065 PRESSURE: 42691500 17.9124 338.687 -57.6094 338.687 64.9442 -355.172 -57.6094 -355.172 94.4826 GPRESSURE: 42691500 119.355 315.861 -211.899 261.886 -82.2427 -340.975 88.1632 -273.799 151.538 PRESSAVG: 42691500 -4.68246 53.1904 -39.3244 53.1904 -3.3692 3.05635 -39.3244 3.05635 -21.4343 GPRESSAVG: 42691500 -5.4931 51.8747 -38.9613 53.231 -1.7838 2.23879 -40.4546 1.62079 -21.4472 TIMING: 42691500 CPU: 37131.4, 0.00925505/step Wall: 37131.4, 0.00925505/step, 18.789 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42691500 1901.4545 10506.7861 6892.7163 87.9127 -81519.9435 561.9285 0.0000 0.0000 24098.5570 -37470.5884 306.2476 -61569.1454 -37301.1607 308.8136 59.1131 62.8836 349814.7195 -9.8287 -9.5747 PRESSURE: 42692000 145.255 348.613 -412.556 348.613 510.543 106.626 -412.556 106.626 571.337 GPRESSURE: 42692000 310.15 229.049 -251.19 353.61 462.466 -27.5401 -239.191 -47.1138 498.591 PRESSAVG: 42692000 -53.1464 90.0277 26.8269 90.0277 84.3334 -49.3503 26.8269 -49.3503 -24.976 GPRESSAVG: 42692000 -53.5982 88.5387 30.1702 89.5598 85.5503 -49.2468 26.5686 -50.6765 -23.3705 TIMING: 42692000 CPU: 37136, 0.00926599/step Wall: 37136, 0.00926599/step, 18.81 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42692000 1826.7344 10449.2596 6873.1322 102.3686 -81642.6001 649.1518 0.0000 0.0000 24501.6997 -37240.2539 311.3708 -61741.9536 -37059.0753 309.6329 409.0449 423.7357 349379.7458 2.0703 2.8606 LDB: ============= START OF LOAD BALANCING ============== 37139.4 LDB: ============== END OF LOAD BALANCING =============== 37139.4 LDB: =============== DONE WITH MIGRATION ================ 37139.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37139.8 LDB: Largest compute 454 load 0.045477 is 13.7% of average load 0.330755 LDB: Average compute 0.011270 is 3.4% of average load 0.330755 LDB: TIME 37139.8 LOAD: AVG 0.330755 MAX 0.355691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37139.8 LOAD: AVG 0.330755 MAX 0.355691 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37139.8 LOAD: AVG 0.330755 MAX 0.348487 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37139.8 LDB: =============== DONE WITH MIGRATION ================ 37139.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42692500 -132.726 477.668 361.897 477.668 -407.763 351.754 361.897 351.754 18.3886 GPRESSURE: 42692500 -111.031 322.683 274.107 260.076 -467.245 369.265 261.48 385.602 121.152 PRESSAVG: 42692500 -42.6957 47.4236 23.65 47.4236 13.9836 -44.3934 23.65 -44.3934 -16.767 GPRESSAVG: 42692500 -41.8424 47.3686 22.3144 45.4167 13.8244 -44.5656 24.4301 -46.241 -16.5097 TIMING: 42692500 CPU: 37140.7, 0.00935523/step Wall: 37140.7, 0.00935523/step, 18.9898 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42692500 1913.7271 10473.2341 6918.5063 88.1366 -81557.7074 550.4972 0.0000 0.0000 24310.9393 -37302.6668 308.9466 -61613.6061 -37122.0203 310.7633 -174.0335 -152.3748 348777.6319 -15.1597 -14.8426 PRESSURE: 42693000 -294.312 -76.8792 -247.123 -76.8792 -435.889 -385.212 -247.123 -385.212 -166.349 GPRESSURE: 42693000 -215.944 -52.1425 -111.923 -103.144 -375.324 -236.952 -274.95 -334.174 -240.769 PRESSAVG: 42693000 -11.2195 -7.17652 -18.0083 -7.17652 -3.42509 -94.5364 -18.0083 -94.5364 20.3068 GPRESSAVG: 42693000 -11.6748 -7.43787 -18.3427 -9.86348 -2.75409 -93.6462 -16.8872 -93.2929 18.6736 TIMING: 42693000 CPU: 37145.3, 0.00919442/step Wall: 37145.3, 0.00919442/step, 18.6621 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42693000 1892.2368 10352.4736 6971.8413 91.6089 -81596.1647 507.1275 0.0000 0.0000 24463.4640 -37317.4126 310.8849 -61780.8766 -37131.4538 309.7390 -298.8499 -277.3458 351018.1516 1.8874 1.4149 PRESSURE: 42693500 -692.307 -124.775 310.369 -124.775 -431.965 -65.293 310.369 -65.293 -923.146 GPRESSURE: 42693500 -718.309 -98.3591 441.774 -30.5762 -372.475 -36.1438 358.129 -198.789 -897.532 PRESSAVG: 42693500 -4.42507 35.8748 54.6009 35.8748 -3.52934 -65.8277 54.6009 -65.8277 19.7216 GPRESSAVG: 42693500 -4.65433 36.0101 53.3826 36.3163 -4.27671 -68.6435 54.8979 -64.7969 19.3282 TIMING: 42693500 CPU: 37149.9, 0.00926281/step Wall: 37149.9, 0.00926281/step, 18.7996 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42693500 1965.7312 10380.1244 6947.3962 92.6707 -81499.7752 563.0147 0.0000 0.0000 24451.6702 -37099.1679 310.7350 -61550.8382 -36926.4697 310.1323 -682.4728 -662.7718 351848.7157 3.9224 3.4657 LDB: ============= START OF LOAD BALANCING ============== 37154.2 LDB: ============== END OF LOAD BALANCING =============== 37154.2 LDB: =============== DONE WITH MIGRATION ================ 37154.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37154.6 LDB: Largest compute 3083 load 0.044274 is 13.4% of average load 0.329765 LDB: Average compute 0.011247 is 3.4% of average load 0.329765 LDB: TIME 37154.6 LOAD: AVG 0.329765 MAX 0.355747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37154.6 LOAD: AVG 0.329765 MAX 0.355747 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37154.6 LOAD: AVG 0.329765 MAX 0.347578 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37154.6 LDB: =============== DONE WITH MIGRATION ================ 37154.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42694000 -172.449 103.864 144.379 103.864 5.14006 32.2226 144.379 32.2226 160.001 GPRESSURE: 42694000 -72.4427 156.161 41.2458 111.583 -46.8523 112.568 250.706 45.0874 199.321 PRESSAVG: 42694000 -83.25 88.6138 21.7635 88.6138 14.3519 -103.651 21.7635 -103.651 -15.001 GPRESSAVG: 42694000 -84.1349 88.0516 21.0222 89.8257 13.4376 -101.05 22.3601 -103.569 -13.9531 TIMING: 42694000 CPU: 37154.6, 0.00935771/step Wall: 37154.6, 0.00935771/step, 18.991 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42694000 1884.9022 10501.0093 6891.2083 96.8601 -81636.3046 602.4999 0.0000 0.0000 24396.1221 -37263.7026 310.0291 -61659.8247 -37083.3344 309.7872 -2.4359 26.6753 350711.7886 -27.9664 -28.2168 PRESSURE: 42694500 -199.464 -14.0946 121.15 -14.0946 508.466 47.2348 121.15 47.2348 -429.942 GPRESSURE: 42694500 -100.429 59.2972 -32.3011 -73.6708 483.637 -21.3404 67.7382 -193.721 -387.135 PRESSAVG: 42694500 -71.3856 78.1261 29.7559 78.1261 58.6075 -64.1407 29.7559 -64.1407 13.9169 GPRESSAVG: 42694500 -70.771 80.049 29.3358 77.9293 57.2681 -64.1087 28.93 -64.4361 15.1748 TIMING: 42694500 CPU: 37159.2, 0.00923231/step Wall: 37159.2, 0.00923231/step, 18.7352 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42694500 1945.8121 10485.9604 6866.6892 106.1924 -81428.2849 533.3235 0.0000 0.0000 24402.2708 -37088.0365 310.1072 -61490.3073 -36911.7510 309.3904 -40.3133 -1.3088 350190.6876 0.3796 0.5573 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 -399.797 220.446 219.529 220.446 -506.882 -140.26 219.529 -140.26 41.7111 GPRESSURE: 42695000 -265.198 240.051 310.548 -69.4962 -548.645 -197.027 -51.2831 -88.1019 -3.73173 PRESSAVG: 42695000 -53.2648 33.4757 35.4181 33.4757 69.6729 -45.2732 35.4181 -45.2732 6.59494 GPRESSAVG: 42695000 -54.1668 35.3959 35.8303 35.2771 69.2175 -44.6572 35.6663 -46.4795 6.37146 TIMING: 42695000 CPU: 37163.9, 0.00932883/step Wall: 37163.9, 0.00932883/step, 18.9298 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42695000 1918.3181 10465.4025 6925.6786 77.9879 -81409.8726 418.7616 0.0000 0.0000 24405.4695 -37198.2544 310.1479 -61603.7239 -37024.3435 309.7844 -288.3225 -272.5249 349713.2775 7.6677 7.1407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42695000 LDB: ============= START OF LOAD BALANCING ============== 37169.1 LDB: ============== END OF LOAD BALANCING =============== 37169.1 LDB: =============== DONE WITH MIGRATION ================ 37169.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37169.5 LDB: Largest compute 3083 load 0.044690 is 13.6% of average load 0.329390 LDB: Average compute 0.011257 is 3.4% of average load 0.329390 LDB: TIME 37169.5 LOAD: AVG 0.32939 MAX 0.353654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37169.5 LOAD: AVG 0.32939 MAX 0.353654 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37169.5 LOAD: AVG 0.32939 MAX 0.347114 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37169.5 LDB: =============== DONE WITH MIGRATION ================ 37169.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42695500 -179.621 91.0717 -135.15 91.0717 -155.444 -155.041 -135.15 -155.041 -395.059 GPRESSURE: 42695500 -129.382 -28.7895 -185.223 187.094 -105.849 -188.936 -17.3228 -114.379 -418.45 PRESSAVG: 42695500 -38.5608 15.995 22.372 15.995 112.276 -21.8522 22.372 -21.8522 4.92179 GPRESSAVG: 42695500 -36.7867 15.2725 22.972 15.0975 112.102 -22.7965 22.9035 -21.0749 3.96572 TIMING: 42695500 CPU: 37168.5, 0.00932894/step Wall: 37168.5, 0.00932894/step, 18.9287 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42695500 1895.5841 10405.9518 6922.7478 88.5071 -81649.2043 638.2223 0.0000 0.0000 24253.7257 -37444.4654 308.2195 -61698.1912 -37272.5782 308.6666 -243.3746 -217.8935 349758.8230 26.2124 26.4270 PRESSURE: 42696000 164.038 116.963 178.722 116.963 -194.743 -402.067 178.722 -402.067 542.831 GPRESSURE: 42696000 222.526 60.2265 43.6687 -91.4701 -155.094 -560.664 176.258 -332.927 477.679 PRESSAVG: 42696000 4.97922 40.1821 8.69041 40.1821 53.7592 -4.49868 8.69041 -4.49868 -19.4108 GPRESSAVG: 42696000 3.61126 39.2632 7.39233 39.6088 52.4218 -4.80826 8.90994 -3.58911 -19.059 TIMING: 42696000 CPU: 37173.2, 0.00924748/step Wall: 37173.2, 0.00924748/step, 18.7621 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42696000 1862.5394 10353.2735 6878.7678 90.3977 -81341.9488 343.6791 0.0000 0.0000 24414.7155 -37398.5758 310.2654 -61813.2913 -37219.3658 308.7799 170.7088 181.7039 350245.9371 13.1092 12.3247 PRESSURE: 42696500 -45.8 -106.51 149.051 -106.51 344.876 -301.164 149.051 -301.164 -378.604 GPRESSURE: 42696500 34.1882 -265.885 91.8291 -12.1676 356.948 -355.22 228.047 -363.006 -391.488 PRESSAVG: 42696500 -26.494 20.6025 68.5473 20.6025 39.3143 -29.7612 68.5473 -29.7612 -1.9192 GPRESSAVG: 42696500 -26.1789 21.5597 69.599 23.0737 37.8205 -30.6989 69.2186 -31.5134 -0.989854 TIMING: 42696500 CPU: 37177.8, 0.00923948/step Wall: 37177.8, 0.00923948/step, 18.7446 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42696500 1926.7724 10345.6087 6868.6194 90.9697 -81613.4150 736.9661 0.0000 0.0000 24539.2989 -37105.1798 311.8486 -61644.4787 -36920.8818 310.6016 -26.5094 -0.1173 349612.9800 3.6337 3.5506 LDB: ============= START OF LOAD BALANCING ============== 37183.9 LDB: ============== END OF LOAD BALANCING =============== 37183.9 LDB: =============== DONE WITH MIGRATION ================ 37183.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37184.3 LDB: Largest compute 3084 load 0.042886 is 13.0% of average load 0.329336 LDB: Average compute 0.011225 is 3.4% of average load 0.329336 LDB: TIME 37184.3 LOAD: AVG 0.329336 MAX 0.356903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37184.3 LOAD: AVG 0.329336 MAX 0.356903 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37184.3 LOAD: AVG 0.329336 MAX 0.346828 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37184.3 LDB: =============== DONE WITH MIGRATION ================ 37184.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42697000 -31.7141 166.342 37.1341 166.342 -122.92 -147.191 37.1341 -147.191 -163.382 GPRESSURE: 42697000 -14.5458 229.4 -41.4531 84.2053 -63.7764 -197.563 2.56694 -138.495 -162.136 PRESSAVG: 42697000 -3.3821 22.567 7.73542 22.567 -34.5154 -6.5603 7.73542 -6.5603 9.58859 GPRESSAVG: 42697000 -4.80152 20.8945 7.24382 23.6112 -33.2811 -5.42174 7.00677 -3.87805 8.95919 TIMING: 42697000 CPU: 37182.4, 0.00930357/step Wall: 37182.4, 0.00930357/step, 18.8733 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42697000 1961.7935 10410.1591 6942.6120 96.6513 -81592.7317 719.3236 0.0000 0.0000 24343.4962 -37118.6960 309.3603 -61462.1922 -36939.6900 310.4157 -106.0052 -80.1529 351305.8090 -9.4363 -9.7078 PRESSURE: 42697500 -351.477 -7.83566 8.82686 -7.83566 629.168 -330.233 8.82686 -330.233 -64.924 GPRESSURE: 42697500 -284.748 27.7655 4.11102 106.7 459.768 -347.409 74.0356 -473.717 18.2557 PRESSAVG: 42697500 9.95284 4.83902 -18.3723 4.83902 -15.9262 -20.2576 -18.3723 -20.2576 5.37234 GPRESSAVG: 42697500 9.15326 5.91053 -18.774 2.95759 -17.3523 -22.7813 -17.7976 -21.6321 6.51273 TIMING: 42697500 CPU: 37187, 0.00920896/step Wall: 37187, 0.00920896/step, 18.6801 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42697500 1865.2143 10457.3440 6900.4692 79.6150 -81233.5654 497.3467 0.0000 0.0000 24247.5732 -37186.0030 308.1413 -61433.5762 -37009.3287 309.1167 70.9223 64.4254 351944.2795 -0.2003 -0.5621 PRESSURE: 42698000 -712.342 -25.4684 -149.341 -25.4684 -194.138 226.695 -149.341 226.695 -215.307 GPRESSURE: 42698000 -563.209 59.2619 -242.436 -162.289 -277.995 557.812 -21.1022 215.57 -307.567 PRESSAVG: 42698000 -56.9865 5.73284 41.7652 5.73284 36.9159 24.9945 41.7652 24.9945 2.94815 GPRESSAVG: 42698000 -59.3199 5.45178 42.6042 6.866 37.8786 24.0704 41.2033 26.4024 3.2092 TIMING: 42698000 CPU: 37191.6, 0.00920258/step Wall: 37191.6, 0.00920258/step, 18.6659 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42698000 1914.4497 10426.2806 6887.4211 89.7141 -81142.9939 334.5987 0.0000 0.0000 24306.2748 -37184.2550 308.8873 -61490.5298 -37008.1081 309.4650 -373.9287 -382.9236 350434.6909 -5.7075 -6.0774 PRESSURE: 42698500 -245.135 225.449 1.26567 225.449 -481.76 -174.434 1.26567 -174.434 -225.021 GPRESSURE: 42698500 -226.413 223.202 -117.491 131.759 -312.841 -40.304 160.436 -144.589 -422.096 PRESSAVG: 42698500 -20.4616 -3.93433 -24.401 -3.93433 59.176 -2.35196 -24.401 -2.35196 11.5786 GPRESSAVG: 42698500 -19.4608 -6.0353 -25.6128 -3.02091 60.1251 -2.60613 -24.3019 -1.62604 9.51113 TIMING: 42698500 CPU: 37196.2, 0.00921144/step Wall: 37196.2, 0.00921144/step, 18.6826 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42698500 1920.3178 10417.8353 6918.1683 93.0205 -81342.2472 515.2640 0.0000 0.0000 24447.3245 -37030.3168 310.6798 -61477.6414 -36851.3054 310.6749 -317.3052 -320.4503 349799.6149 16.7643 16.7251 LDB: ============= START OF LOAD BALANCING ============== 37198.7 LDB: ============== END OF LOAD BALANCING =============== 37198.7 LDB: =============== DONE WITH MIGRATION ================ 37198.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37199.1 LDB: Largest compute 3083 load 0.045977 is 14.0% of average load 0.328752 LDB: Average compute 0.011246 is 3.4% of average load 0.328752 LDB: TIME 37199.1 LOAD: AVG 0.328752 MAX 0.350068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37199.1 LOAD: AVG 0.328752 MAX 0.350068 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37199.1 LOAD: AVG 0.328752 MAX 0.346604 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37199.1 LDB: =============== DONE WITH MIGRATION ================ 37199.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42699000 -576.462 -120.908 -174.818 -120.908 281.348 166.769 -174.818 166.769 361.626 GPRESSURE: 42699000 -463.943 -37.525 -98.279 -113.707 248.475 125.759 -214.965 291.501 337.432 PRESSAVG: 42699000 -35.9297 66.7262 13.5063 66.7262 20.9947 -58.9873 13.5063 -58.9873 9.83361 GPRESSAVG: 42699000 -36.6089 67.9251 13.7026 69.6963 21.6443 -59.8541 14.4366 -56.569 10.1813 TIMING: 42699000 CPU: 37200.9, 0.00924674/step Wall: 37200.9, 0.00924674/step, 18.7529 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42699000 1870.7753 10497.2451 6935.5800 83.4513 -81459.8981 640.6658 0.0000 0.0000 24655.9645 -36776.2161 313.3312 -61432.1806 -36593.1007 310.6946 22.1709 40.6547 349594.6892 -1.7005 -1.5944 PRESSURE: 42699500 -485.235 18.2772 87.8123 18.2772 78.3521 -438.339 87.8123 -438.339 -298.996 GPRESSURE: 42699500 -377.853 -68.1849 90.7343 103.541 40.072 -507.639 136.42 -331.782 -314.272 PRESSAVG: 42699500 -111.493 34.6221 42.6575 34.6221 104.063 21.004 42.6575 21.004 26.8378 GPRESSAVG: 42699500 -111.512 35.2005 42.658 33.3756 103.939 21.644 40.0613 19.2667 24.2166 TIMING: 42699500 CPU: 37205.5, 0.00922381/step Wall: 37205.5, 0.00922381/step, 18.7051 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42699500 1948.3159 10552.1358 6887.4113 89.0928 -81014.2646 567.1332 0.0000 0.0000 24260.3185 -36709.8571 308.3033 -60970.1756 -36535.5117 311.3844 -235.2932 -217.3509 351354.1943 6.4692 5.5476 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 188.842 162.385 -37.1807 162.385 286.698 158.611 -37.1807 158.611 120.233 GPRESSURE: 42700000 286.787 49.6044 73.0072 82.3633 156.569 46.253 -17.308 32.1162 152.184 PRESSAVG: 42700000 -25.3507 -1.02549 -44.0329 -1.02549 42.2874 -3.98752 -44.0329 -3.98752 17.6848 GPRESSAVG: 42700000 -27.5153 -0.0716409 -42.8113 0.417138 42.3778 -4.51846 -42.939 -3.30473 18.0915 TIMING: 42700000 CPU: 37210.1, 0.00924064/step Wall: 37210.1, 0.00924064/step, 18.738 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42700000 1848.1732 10363.5116 6907.7367 104.5167 -81274.2298 636.1666 0.0000 0.0000 24496.1745 -36917.9505 311.3006 -61414.1250 -36743.6023 311.4578 198.5908 198.5134 350703.6332 11.5405 10.9847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42700000 LDB: ============= START OF LOAD BALANCING ============== 37213.5 LDB: ============== END OF LOAD BALANCING =============== 37213.5 LDB: =============== DONE WITH MIGRATION ================ 37213.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37213.9 LDB: Largest compute 3083 load 0.045146 is 13.7% of average load 0.330409 LDB: Average compute 0.011243 is 3.4% of average load 0.330409 LDB: TIME 37213.9 LOAD: AVG 0.330409 MAX 0.350918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37213.9 LOAD: AVG 0.330409 MAX 0.350918 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37213.9 LOAD: AVG 0.330409 MAX 0.348212 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37213.9 LDB: =============== DONE WITH MIGRATION ================ 37213.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42700500 -121.169 -350.963 138.335 -350.963 -212.923 67.4239 138.335 67.4239 8.74345 GPRESSURE: 42700500 -200.625 -331.248 123.252 -446.202 -115.77 50.0303 99.4075 109.398 -11.9016 PRESSAVG: 42700500 -37.6012 43.7174 -10.0186 43.7174 53.6607 -15.5271 -10.0186 -15.5271 -38.9304 GPRESSAVG: 42700500 -38.1223 42.1068 -10.5796 43.6988 54.1085 -15.6766 -9.45748 -16.9318 -38.352 TIMING: 42700500 CPU: 37214.7, 0.0092747/step Wall: 37214.7, 0.0092747/step, 18.8057 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42700500 1896.0985 10369.1186 6911.2183 94.8306 -81237.1326 500.0920 0.0000 0.0000 24488.1417 -36977.6329 311.1985 -61465.7746 -36791.4654 310.5879 -108.4495 -109.4320 350038.5613 -7.6236 -7.4553 PRESSURE: 42701000 -66.8748 -153.805 247.169 -153.805 -174.955 -66.4457 247.169 -66.4457 82.7972 GPRESSURE: 42701000 -31.1617 -193.34 67.4634 -283.585 -93.754 -39.4882 268.164 -46.0326 68.6957 PRESSAVG: 42701000 -83.1286 28.499 -8.54006 28.499 59.5462 28.4506 -8.54006 28.4506 9.63422 GPRESSAVG: 42701000 -82.0925 29.2532 -8.24148 29.694 60.166 26.9609 -8.56358 29.9633 10.7135 TIMING: 42701000 CPU: 37219.4, 0.00926659/step Wall: 37219.4, 0.00926659/step, 18.788 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42701000 1867.1235 10418.6529 6904.2759 80.3179 -81562.4032 706.3801 0.0000 0.0000 24471.5348 -37114.1180 310.9874 -61585.6528 -36933.2963 310.2544 -53.0110 -18.7400 349332.6539 -4.6494 -3.7377 PRESSURE: 42701500 409.472 166.842 18.7295 166.842 328.091 -432.068 18.7295 -432.068 358.724 GPRESSURE: 42701500 396.993 194.747 -88.8993 184.863 435.95 -365.648 96.8079 -474.86 298.707 PRESSAVG: 42701500 17.2521 -6.04825 8.3023 -6.04825 55.3148 6.51799 8.3023 6.51799 -4.1549 GPRESSAVG: 42701500 16.454 -5.89235 9.18071 -6.55768 55.6935 7.31628 8.52142 6.27686 -3.95525 TIMING: 42701500 CPU: 37224, 0.00923308/step Wall: 37224, 0.00923308/step, 18.7188 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42701500 1856.9669 10343.3820 6902.3742 88.2257 -81417.4638 702.2772 0.0000 0.0000 24419.6029 -37104.6349 310.3275 -61524.2378 -36924.6556 310.2319 365.4289 377.2169 350925.9436 22.8040 22.7308 LDB: ============= START OF LOAD BALANCING ============== 37228.3 LDB: ============== END OF LOAD BALANCING =============== 37228.3 LDB: =============== DONE WITH MIGRATION ================ 37228.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37228.7 LDB: Largest compute 3083 load 0.040145 is 12.2% of average load 0.329152 LDB: Average compute 0.011271 is 3.4% of average load 0.329152 LDB: TIME 37228.7 LOAD: AVG 0.329152 MAX 0.352024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37228.7 LOAD: AVG 0.329152 MAX 0.352024 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37228.7 LOAD: AVG 0.329152 MAX 0.346645 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37228.7 LDB: =============== DONE WITH MIGRATION ================ 37228.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42702000 -165.301 -92.3424 349.037 -92.3424 -159.161 -232.946 349.037 -232.946 -358.808 GPRESSURE: 42702000 -272.476 -345.962 152.803 -176.998 -129.57 -181.744 123.079 -127.532 -222.876 PRESSAVG: 42702000 -9.52139 6.80623 20.3173 6.80623 -38.9287 -37.5904 20.3173 -37.5904 -10.9497 GPRESSAVG: 42702000 -8.6129 5.60686 19.1631 5.86086 -39.152 -38.7286 20.0132 -35.5379 -9.83705 TIMING: 42702000 CPU: 37228.6, 0.0092964/step Wall: 37228.6, 0.0092964/step, 18.8459 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42702000 1922.4441 10473.6845 6884.8578 98.4291 -81361.9335 452.8135 0.0000 0.0000 24370.9342 -37158.7703 309.7090 -61529.7045 -36988.7872 309.7597 -227.7565 -208.3073 349403.3226 -19.7999 -19.2006 PRESSURE: 42702500 -22.5982 99.7025 88.9001 99.7025 68.7479 -145.339 88.9001 -145.339 -155.451 GPRESSURE: 42702500 -200.556 26.2436 48.2994 -49.6684 117.109 -111.84 28.1463 -35.0624 20.7774 PRESSAVG: 42702500 -20.5705 0.270829 -53.1304 0.270829 41.8961 -38.4003 -53.1304 -38.4003 -16.4032 GPRESSAVG: 42702500 -22.5516 2.60448 -53.1501 -0.293227 43.4261 -39.5309 -52.1239 -41.5139 -15.8828 TIMING: 42702500 CPU: 37233.3, 0.00926043/step Wall: 37233.3, 0.00926043/step, 18.7717 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42702500 1870.2678 10406.0521 6897.0809 89.3105 -80848.5707 277.3289 0.0000 0.0000 24399.4671 -36909.0635 310.0716 -61308.5306 -36735.9428 310.0919 -36.4336 -20.8900 351072.2555 1.6408 1.6639 PRESSURE: 42703000 -131.589 21.9244 21.7361 21.9244 -523.992 -32.6434 21.7361 -32.6434 11.2574 GPRESSURE: 42703000 -70.6468 -109.273 -91.7125 55.0316 -538.746 -83.7958 94.9625 -119.196 28.4351 PRESSAVG: 42703000 -27.72 12.7638 -15.9195 12.7638 3.24712 -38.1538 -15.9195 -38.1538 -19.6575 GPRESSAVG: 42703000 -28.9173 11.3307 -14.5748 15.9105 3.76816 -38.3573 -16.7806 -37.3382 -19.2299 TIMING: 42703000 CPU: 37237.9, 0.00925262/step Wall: 37237.9, 0.00925262/step, 18.7545 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42703000 1976.3833 10491.6810 6949.8702 84.3409 -81609.3209 664.6178 0.0000 0.0000 24659.0356 -36783.3922 313.3702 -61442.4279 -36601.1667 311.6270 -214.7745 -193.6526 350399.2518 -14.7101 -14.7930 LDB: ============= START OF LOAD BALANCING ============== 37243.1 LDB: ============== END OF LOAD BALANCING =============== 37243.1 LDB: =============== DONE WITH MIGRATION ================ 37243.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37243.5 LDB: Largest compute 3084 load 0.042367 is 12.9% of average load 0.329369 LDB: Average compute 0.011226 is 3.4% of average load 0.329369 LDB: TIME 37243.5 LOAD: AVG 0.329369 MAX 0.3549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37243.5 LOAD: AVG 0.329369 MAX 0.3549 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37243.5 LOAD: AVG 0.329369 MAX 0.34703 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37243.5 LDB: =============== DONE WITH MIGRATION ================ 37243.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42703500 -344.223 -6.35892 -246.61 -6.35892 -5.58321 172.695 -246.61 172.695 221.435 GPRESSURE: 42703500 -95.981 139.336 -395.285 147.449 27.109 226.078 -80.2131 150.63 19.9442 PRESSAVG: 42703500 9.56853 21.012 17.8185 21.012 -34.4787 17.9963 17.8185 17.9963 -11.2308 GPRESSAVG: 42703500 10.3261 22.6749 16.6805 21.1867 -32.5194 20.2462 19.7027 15.2491 -12.2038 TIMING: 42703500 CPU: 37242.5, 0.0092804/step Wall: 37242.5, 0.0092804/step, 18.8096 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42703500 1910.8785 10520.2164 6928.8314 82.5776 -81376.7550 591.9422 0.0000 0.0000 24450.7250 -36891.5838 310.7230 -61342.3088 -36718.6330 311.3009 -42.7902 -16.3093 351605.4695 -12.0470 -11.4657 PRESSURE: 42704000 -544.491 -75.5719 441.272 -75.5719 -713.779 113.424 441.272 113.424 118.301 GPRESSURE: 42704000 -590.22 -64.6643 370.366 -169.455 -534.773 148.655 357.396 165.186 68.0616 PRESSAVG: 42704000 -9.04782 -1.95007 38.6186 -1.95007 -28.8561 20.97 38.6186 20.97 -44.5503 GPRESSAVG: 42704000 -10.0354 -0.905208 38.0295 -2.60421 -30.727 20.7787 39.0027 23.3332 -42.8576 TIMING: 42704000 CPU: 37247.2, 0.00927518/step Wall: 37247.2, 0.00927518/step, 18.7977 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42704000 1955.0572 10451.4113 6954.2441 81.6849 -81318.7558 507.6467 0.0000 0.0000 24288.3881 -37080.3234 308.6600 -61368.7115 -36907.1110 310.9379 -379.9898 -352.3104 351479.4552 -27.4847 -27.8733 PRESSURE: 42704500 62.093 -77.7894 -179.257 -77.7894 -391.295 -83.1002 -179.257 -83.1002 -311.571 GPRESSURE: 42704500 -31.7161 -39.9187 -71.5255 -0.719385 -294.911 -33.4061 -278.47 -325.766 -251.449 PRESSAVG: 42704500 -66.3222 2.76564 26.2624 2.76564 -16.7409 -22.5629 26.2624 -22.5629 26.8877 GPRESSAVG: 42704500 -65.882 1.75978 26.3189 2.63808 -16.0257 -22.8582 25.9128 -24.6082 28.5029 TIMING: 42704500 CPU: 37251.8, 0.00930368/step Wall: 37251.8, 0.00930368/step, 18.8542 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42704500 1921.7389 10470.3779 6860.3466 91.7983 -81496.4611 591.9189 0.0000 0.0000 24180.0153 -37380.2652 307.2828 -61560.2805 -37215.2753 309.2556 -213.5910 -192.6920 350157.3385 -18.7251 -17.8016 LDB: ============= START OF LOAD BALANCING ============== 37258 LDB: ============== END OF LOAD BALANCING =============== 37258 LDB: =============== DONE WITH MIGRATION ================ 37258 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37258.4 LDB: Largest compute 454 load 0.043775 is 13.3% of average load 0.330026 LDB: Average compute 0.011248 is 3.4% of average load 0.330026 LDB: TIME 37258.4 LOAD: AVG 0.330026 MAX 0.354135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37258.4 LOAD: AVG 0.330026 MAX 0.354135 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37258.4 LOAD: AVG 0.330026 MAX 0.347487 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37258.4 LDB: =============== DONE WITH MIGRATION ================ 37258.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42705000 WRITING COORDINATES TO RESTART FILE AT STEP 42705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42705000 -478.406 -33.5689 88.9895 -33.5689 49.0797 63.014 88.9895 63.014 -356.007 GPRESSURE: 42705000 -451.681 -210.258 13.8312 -98.1625 10.0287 27.7789 153.183 -41.9545 -243.188 PRESSAVG: 42705000 -28.9812 23.6665 -39.1991 23.6665 8.69912 -45.7641 -39.1991 -45.7641 22.1074 GPRESSAVG: 42705000 -25.3206 24.6805 -37.586 22.2276 8.11794 -45.2471 -39.6096 -45.1208 20.375 TIMING: 42705000 CPU: 37256.5, 0.00934242/step Wall: 37256.5, 0.00934242/step, 18.9314 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42705000 1948.8140 10463.9302 6883.9639 74.1888 -81764.0113 749.7057 0.0000 0.0000 24089.4342 -37553.9746 306.1317 -61643.4088 -37383.5037 309.4701 -261.7776 -228.2801 350414.2164 0.6084 1.0574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42705000 PRESSURE: 42705500 -419.619 35.633 551.773 35.633 -435.662 31.1923 551.773 31.1923 41.1914 GPRESSURE: 42705500 -420.696 -38.9726 666.123 71.0105 -348.036 9.83948 746.211 -49.1302 24.0146 PRESSAVG: 42705500 -44.1562 52.4953 25.0893 52.4953 27.3546 -22.2968 25.0893 -22.2968 39.4134 GPRESSAVG: 42705500 -46.3106 53.7777 25.7427 51.9045 28.4362 -23.0731 25.1532 -21.1001 41.8561 TIMING: 42705500 CPU: 37261.1, 0.00929084/step Wall: 37261.1, 0.00929084/step, 18.8256 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42705500 1891.7413 10321.7072 6937.2833 89.2132 -81431.7880 558.5704 0.0000 0.0000 24423.5636 -37209.7091 310.3778 -61633.2727 -37009.2256 308.6630 -271.3631 -248.2391 351683.6909 7.5373 7.9939 PRESSURE: 42706000 -36.2301 -390.849 83.3639 -390.849 -420.801 119.029 83.3639 119.029 -97.9856 GPRESSURE: 42706000 72.1037 -177.02 171.944 -146.617 -376.886 -124.022 167.632 -17.9386 -188.564 PRESSAVG: 42706000 36.1894 28.4898 64.0596 28.4898 -18.2709 20.7629 64.0596 20.7629 20.9917 GPRESSAVG: 42706000 37.92 28.7702 63.8837 32.5103 -20.0933 20.6332 62.1207 18.9919 21.4868 TIMING: 42706000 CPU: 37265.8, 0.00926919/step Wall: 37265.8, 0.00926919/step, 18.7804 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42706000 1947.3816 10373.0022 6944.5562 100.2754 -81035.0305 395.1781 0.0000 0.0000 24534.0072 -36740.6299 311.7814 -61274.6371 -36558.9916 311.2030 -185.0057 -164.4488 351064.4022 12.9701 13.1045 PRESSURE: 42706500 24.4341 134.713 -43.5663 134.713 -449.435 44.035 -43.5663 44.035 115.56 GPRESSURE: 42706500 146.735 154.544 4.71667 352.799 -465.388 40.8375 -243.257 73.1592 134.947 PRESSAVG: 42706500 -25.2694 -23.4374 88.3608 -23.4374 21.8823 25.2635 88.3608 25.2635 -3.51566 GPRESSAVG: 42706500 -25.8225 -23.4068 88.0338 -23.1666 22.1939 26.5085 88.6887 25.6684 -1.30486 TIMING: 42706500 CPU: 37270.4, 0.00924262/step Wall: 37270.4, 0.00924262/step, 18.7253 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42706500 1967.4193 10419.1392 6818.4312 93.0908 -81383.9645 556.4169 0.0000 0.0000 24436.8666 -37092.6004 310.5469 -61529.4670 -36920.9690 310.5693 -103.1471 -61.2351 350949.5355 -2.3009 -1.6445 LDB: ============= START OF LOAD BALANCING ============== 37272.8 LDB: ============== END OF LOAD BALANCING =============== 37272.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37272.9 LDB: ============= START OF LOAD BALANCING ============== 37273.2 LDB: Largest compute 454 load 0.042536 is 12.9% of average load 0.329270 LDB: Average compute 0.011213 is 3.4% of average load 0.329270 LDB: TIME 37273.2 LOAD: AVG 0.32927 MAX 0.35517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37273.2 LOAD: AVG 0.32927 MAX 0.35517 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37273.2 LOAD: AVG 0.32927 MAX 0.346844 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37273.2 LDB: =============== DONE WITH MIGRATION ================ 37273.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42707000 523.395 -612.903 -32.033 -612.903 180.057 83.0231 -32.033 83.0231 377.792 GPRESSURE: 42707000 558.636 -447.764 94.4033 -441.036 152.84 98.0635 -75.9111 -3.78779 430.789 PRESSAVG: 42707000 43.0196 22.5131 30.7456 22.5131 -1.56177 38.2395 30.7456 38.2395 -1.40466 GPRESSAVG: 42707000 42.177 21.5172 30.5312 20.9077 -0.842917 38.2565 30.1668 36.2712 -1.18536 TIMING: 42707000 CPU: 37275, 0.00928872/step Wall: 37275, 0.00928872/step, 18.8174 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42707000 1842.6250 10383.1283 6941.4403 82.7976 -81471.7826 602.1649 0.0000 0.0000 24442.6106 -37177.0158 310.6199 -61619.6264 -36996.6752 310.4302 360.4147 380.7552 349566.4192 13.3510 13.3829 PRESSURE: 42707500 -222.343 106.395 -164.124 106.395 -350.567 207.031 -164.124 207.031 180.026 GPRESSURE: 42707500 -188.495 249.51 37.3523 55.1123 -437.408 262.414 -82.239 311.639 241.205 PRESSAVG: 42707500 -60.7235 34.57 64.9735 34.57 1.79463 11.0079 64.9735 11.0079 -23.4241 GPRESSAVG: 42707500 -60.5301 36.2866 62.7992 35.298 2.36133 11.8065 65.437 13.0632 -23.673 TIMING: 42707500 CPU: 37279.7, 0.00925439/step Wall: 37279.7, 0.00925439/step, 18.7466 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42707500 1937.8247 10348.1814 6938.4871 90.1493 -81355.2068 494.7335 0.0000 0.0000 24220.8822 -37324.9486 307.8021 -61545.8308 -37151.9152 309.6863 -130.9614 -128.2323 349796.3104 -27.4510 -27.2806 PRESSURE: 42708000 -325.194 205.426 -142.021 205.426 876.249 42.4685 -142.021 42.4685 -291.253 GPRESSURE: 42708000 -220.108 182.985 -100.916 223.849 833.555 6.40248 -133.246 247.922 -269.307 PRESSAVG: 42708000 6.49785 56.301 17.2312 56.301 -27.7892 75.9744 17.2312 75.9744 0.479941 GPRESSAVG: 42708000 8.61514 56.7363 19.3408 53.8868 -27.6385 75.1526 16.8964 74.9296 2.75661 TIMING: 42708000 CPU: 37284.3, 0.00932187/step Wall: 37284.3, 0.00932187/step, 18.882 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42708000 1939.1434 10304.4218 6930.7594 80.6379 -81671.5036 720.7369 0.0000 0.0000 24238.8002 -37457.0039 308.0298 -61695.8041 -37277.7034 308.5380 86.6004 114.7133 350389.8453 -6.9371 -5.4222 LDB: ============= START OF LOAD BALANCING ============== 37287.7 LDB: ============== END OF LOAD BALANCING =============== 37287.7 LDB: =============== DONE WITH MIGRATION ================ 37287.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37288.1 LDB: Largest compute 3083 load 0.043807 is 13.3% of average load 0.328971 LDB: Average compute 0.011214 is 3.4% of average load 0.328971 LDB: TIME 37288.1 LOAD: AVG 0.328971 MAX 0.352097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37288.1 LOAD: AVG 0.328971 MAX 0.352097 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37288.1 LOAD: AVG 0.328971 MAX 0.3464 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37288.1 LDB: =============== DONE WITH MIGRATION ================ 37288.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42708500 -274.943 -317.464 314.512 -317.464 -16.8644 241.34 314.512 241.34 -259.016 GPRESSURE: 42708500 -195.845 -236.637 385.031 -304.458 -128.448 142.279 227.16 164.359 -162.314 PRESSAVG: 42708500 -8.57506 4.36259 57.3766 4.36259 -25.6436 40.2366 57.3766 40.2366 4.45986 GPRESSAVG: 42708500 -9.42132 2.09146 57.0473 5.39177 -25.3961 40.6086 57.5646 38.4126 4.20464 TIMING: 42708500 CPU: 37289, 0.00929599/step Wall: 37289, 0.009296/step, 18.8283 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42708500 1873.5582 10457.7755 6892.4398 94.4930 -81709.1833 699.2709 0.0000 0.0000 24382.0610 -37309.5850 309.8504 -61691.6460 -37132.8377 309.4851 -183.6080 -162.2022 350671.5320 -9.9196 -10.2042 PRESSURE: 42709000 -259.028 -108.91 231.503 -108.91 -103.251 -430.738 231.503 -430.738 -50.1266 GPRESSURE: 42709000 -200.504 -74.8385 111.35 -133.588 -11.8624 -643.152 -42.6111 -187.921 -120.948 PRESSAVG: 42709000 -55.7534 78.216 26.2061 78.216 96.5865 -21.9464 26.2061 -21.9464 -21.8999 GPRESSAVG: 42709000 -54.7945 79.4151 26.484 76.558 96.5999 -24.3311 27.0916 -21.2621 -22.8698 TIMING: 42709000 CPU: 37293.6, 0.00926767/step Wall: 37293.6, 0.00926767/step, 18.7696 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42709000 1917.5574 10369.7414 6944.1309 82.6896 -81580.6309 668.9767 0.0000 0.0000 24464.9275 -37132.6074 310.9035 -61597.5349 -36949.7365 309.8882 -137.4684 -111.1048 349680.1718 6.3111 6.3119 PRESSURE: 42709500 6.37983 -130.113 205.186 -130.113 -26.0123 -92.9565 205.186 -92.9565 -42.7784 GPRESSURE: 42709500 -44.221 -158.495 253.909 -84.216 -12.4253 -124.091 197.841 -9.6687 -56.6104 PRESSAVG: 42709500 -12.0072 56.3968 17.7528 56.3968 35.4659 -24.4347 17.7528 -24.4347 -13.441 GPRESSAVG: 42709500 -11.7255 55.0547 17.3399 57.8683 35.467 -23.7938 18.1661 -24.1131 -15.2117 TIMING: 42709500 CPU: 37298.3, 0.00932105/step Wall: 37298.3, 0.00932105/step, 18.8764 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42709500 1929.3774 10338.3576 6915.1707 83.6675 -81587.3628 726.1640 0.0000 0.0000 24303.3565 -37291.2691 308.8502 -61594.6256 -37108.8369 309.8217 -20.8036 -37.7522 350756.5757 3.3392 2.8433 LDB: ============= START OF LOAD BALANCING ============== 37302.6 LDB: ============== END OF LOAD BALANCING =============== 37302.6 LDB: =============== DONE WITH MIGRATION ================ 37302.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37303 LDB: Largest compute 1338 load 0.044930 is 13.7% of average load 0.329068 LDB: Average compute 0.011229 is 3.4% of average load 0.329068 LDB: TIME 37303 LOAD: AVG 0.329068 MAX 0.352599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37303 LOAD: AVG 0.329068 MAX 0.352599 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37303 LOAD: AVG 0.329068 MAX 0.345965 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37303 LDB: =============== DONE WITH MIGRATION ================ 37303 Info: useSync: 1 useProxySync: 0 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 -133.215 -106.634 -22.4244 -106.634 -182.239 -15.0313 -22.4244 -15.0313 109.067 GPRESSURE: 42710000 -122.063 -302.567 -32.7091 -59.8734 -110.47 23.5303 -189.288 53.2878 129.06 PRESSAVG: 42710000 -26.0571 48.8964 29.8722 48.8964 50.421 -24.1638 29.8722 -24.1638 -3.2528 GPRESSAVG: 42710000 -27.3813 48.2797 31.118 48.8415 50.1952 -23.0201 30.752 -23.0436 -2.81308 TIMING: 42710000 CPU: 37302.9, 0.00936303/step Wall: 37302.9, 0.00936303/step, 18.9601 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42710000 1900.2822 10484.4532 6895.0432 86.7281 -81791.0501 686.1826 0.0000 0.0000 24256.9197 -37481.4412 308.2601 -61738.3609 -37303.9253 308.8759 -68.7957 -34.4908 348575.1381 7.0370 6.6670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42710000 PRESSURE: 42710500 49.1671 -33.1625 160.547 -33.1625 -236.298 99.2186 160.547 99.2186 -516.873 GPRESSURE: 42710500 75.9189 -51.3905 76.0638 103.776 -165.183 66.2681 5.22129 -32.1081 -529.03 PRESSAVG: 42710500 -77.3935 60.1669 22.6598 60.1669 82.5329 -25.6751 22.6598 -25.6751 -7.71271 GPRESSAVG: 42710500 -75.6297 62.1411 22.3956 57.0987 81.6262 -25.1388 23.6444 -25.8594 -7.3726 TIMING: 42710500 CPU: 37307.6, 0.00932336/step Wall: 37307.6, 0.00932336/step, 18.8785 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42710500 1921.8900 10511.9452 6942.0772 84.8225 -81527.9527 518.4443 0.0000 0.0000 24203.1403 -37345.6332 307.5767 -61548.7735 -37161.4553 309.4591 -234.6682 -206.0981 349239.9639 -0.8578 -0.4587 PRESSURE: 42711000 694.397 246.872 263.839 246.872 10.958 -91.8289 263.839 -91.8289 -32.5786 GPRESSURE: 42711000 640.149 85.551 272.747 227.959 -41.1866 -103.71 151.239 -68.6119 113.818 PRESSAVG: 42711000 22.9203 59.451 60.525 59.451 -39.9945 8.70671 60.525 8.70671 -19.0263 GPRESSAVG: 42711000 23.7304 59.3008 61.7518 60.1039 -39.6057 8.94358 60.2907 9.44889 -18.3217 TIMING: 42711000 CPU: 37312.3, 0.00931365/step Wall: 37312.3, 0.00931365/step, 18.8576 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42711000 1843.3606 10422.0790 6880.9935 85.5529 -81639.7039 697.0171 0.0000 0.0000 24422.6841 -37288.0167 310.3666 -61710.7008 -37118.1253 309.8850 224.2588 237.5934 349716.7849 -12.0335 -11.3990 LDB: ============= START OF LOAD BALANCING ============== 37317.5 LDB: ============== END OF LOAD BALANCING =============== 37317.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37317.5 LDB: ============= START OF LOAD BALANCING ============== 37317.9 LDB: Largest compute 454 load 0.043625 is 13.2% of average load 0.329282 LDB: Average compute 0.011230 is 3.4% of average load 0.329282 LDB: TIME 37317.9 LOAD: AVG 0.329282 MAX 0.35643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37317.9 LOAD: AVG 0.329282 MAX 0.35643 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37317.9 LOAD: AVG 0.329282 MAX 0.346603 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37317.9 LDB: =============== DONE WITH MIGRATION ================ 37317.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42711500 -566.135 82.0466 -306.303 82.0466 -163.613 -44.9854 -306.303 -44.9854 29.3002 GPRESSURE: 42711500 -414.845 54.9 -255.286 5.57234 -304.285 -8.53952 -68.8222 -182.149 112.919 PRESSAVG: 42711500 -67.2428 57.096 -16.4873 57.096 35.8968 -57.6148 -16.4873 -57.6148 7.9339 GPRESSAVG: 42711500 -67.6798 55.603 -14.7205 57.0985 37.1134 -57.8608 -16.0904 -56.8149 6.55265 TIMING: 42711500 CPU: 37316.9, 0.00931807/step Wall: 37316.9, 0.00931807/step, 18.8652 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42711500 1908.8773 10442.0385 6880.2785 90.7708 -81516.6973 538.1702 0.0000 0.0000 24474.4673 -37182.0947 311.0247 -61656.5620 -36997.7437 309.9449 -233.4825 -202.0702 350981.9713 -7.8040 -8.0046 PRESSURE: 42712000 162.49 -254.559 21.5043 -254.559 -346.34 86.7716 21.5043 86.7716 -109.2 GPRESSURE: 42712000 209.1 -430.159 -78.043 -215.647 -224.31 102.882 -85.043 269.367 -203.213 PRESSAVG: 42712000 -8.25231 45.8765 -2.93947 45.8765 23.7308 -42.811 -2.93947 -42.811 -0.365105 GPRESSAVG: 42712000 -9.51458 46.4065 -4.3368 44.9713 24.9623 -40.4199 -1.95094 -44.1208 0.190281 TIMING: 42712000 CPU: 37321.6, 0.0093036/step Wall: 37321.6, 0.0093036/step, 18.8346 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42712000 1908.3377 10441.9399 6946.3266 95.0635 -81552.4937 572.1556 0.0000 0.0000 24212.4760 -37376.1944 307.6953 -61588.6704 -37203.4033 309.3238 -97.6835 -72.8077 349823.1110 5.0378 5.2127 PRESSURE: 42712500 -234.177 -258.546 -119.17 -258.546 128.269 -317.748 -119.17 -317.748 152.798 GPRESSURE: 42712500 -126.396 -3.92626 -319.466 -331.652 57.0032 -279.284 -120.669 -184.969 236.368 PRESSAVG: 42712500 35.819 57.27 -25.7642 57.27 -19.4005 -22.5732 -25.7642 -22.5732 6.8972 GPRESSAVG: 42712500 35.7302 56.6724 -25.5516 55.8527 -18.3758 -22.9116 -25.1671 -19.8027 4.96866 TIMING: 42712500 CPU: 37326.2, 0.00929602/step Wall: 37326.2, 0.00929602/step, 18.818 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42712500 1895.7435 10396.4199 6901.4999 88.9018 -81582.7333 509.2729 0.0000 0.0000 24557.9658 -37232.9294 312.0858 -61790.8952 -37042.2906 308.8289 15.6303 55.6586 349683.4309 7.7719 7.4410 LDB: ============= START OF LOAD BALANCING ============== 37332.4 LDB: ============== END OF LOAD BALANCING =============== 37332.4 LDB: =============== DONE WITH MIGRATION ================ 37332.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37332.8 LDB: Largest compute 1118 load 0.040944 is 12.4% of average load 0.329069 LDB: Average compute 0.011217 is 3.4% of average load 0.329069 LDB: TIME 37332.8 LOAD: AVG 0.329069 MAX 0.354124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37332.8 LOAD: AVG 0.329069 MAX 0.354124 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37332.8 LOAD: AVG 0.329069 MAX 0.346788 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37332.8 LDB: =============== DONE WITH MIGRATION ================ 37332.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42713000 -120.621 201.527 138.395 201.527 -16.0402 11.9529 138.395 11.9529 103.705 GPRESSURE: 42713000 -244.18 66.4289 203.587 24.7784 149.129 -53.2825 350.137 -48.2909 101.984 PRESSAVG: 42713000 18.3759 31.7118 -10.6041 31.7118 -13.4362 -41.1559 -10.6041 -41.1559 23.1808 GPRESSAVG: 42713000 17.6641 30.8942 -10.6963 32.2027 -14.5303 -41.2633 -11.0357 -40.9866 23.0875 TIMING: 42713000 CPU: 37330.9, 0.00933351/step Wall: 37330.9, 0.00933351/step, 18.8926 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42713000 1917.9658 10456.8735 6957.9194 92.0138 -81342.3091 588.8381 0.0000 0.0000 24225.5312 -37103.1673 307.8612 -61328.6985 -36924.5226 310.5483 -10.9855 2.3111 351608.0072 9.3735 8.7404 PRESSURE: 42713500 -368.265 264.926 -19.5503 264.926 155.718 -148.775 -19.5503 -148.775 247.712 GPRESSURE: 42713500 -364.691 436.155 -44.8244 223.549 213.301 -162.036 -26.8237 35.9507 212.958 PRESSAVG: 42713500 -5.65233 62.3949 12.7738 62.3949 20.2285 -8.87979 12.7738 -8.87979 -24.2026 GPRESSAVG: 42713500 -6.76695 65.1425 12.0889 61.3172 20.0858 -9.74452 13.3048 -8.87599 -24.6011 TIMING: 42713500 CPU: 37335.5, 0.00920019/step Wall: 37335.5, 0.00920019/step, 18.6214 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42713500 1887.9091 10189.2155 6933.8900 85.4741 -81768.4840 934.9577 0.0000 0.0000 24381.7070 -37355.3305 309.8459 -61737.0376 -37170.1971 309.4140 11.7218 20.5227 351081.2029 -3.2088 -3.7607 PRESSURE: 42714000 231.296 -345.399 132.769 -345.399 -377.123 -483.607 132.769 -483.607 594.372 GPRESSURE: 42714000 316.861 -286.462 121.318 -101.829 -391.238 -563.573 95.1358 -219.668 617.581 PRESSAVG: 42714000 -28.0705 -1.37441 6.55943 -1.37441 47.0674 -37.6422 6.55943 -37.6422 -6.03338 GPRESSAVG: 42714000 -27.4153 -0.590948 7.14404 -0.917838 47.3194 -36.6223 6.11413 -37.8771 -7.54386 TIMING: 42714000 CPU: 37340.1, 0.00931927/step Wall: 37340.1, 0.00931927/step, 18.8612 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42714000 1840.5148 10374.1313 6897.4522 90.0365 -81643.5932 757.7825 0.0000 0.0000 24469.1886 -37214.4874 310.9576 -61683.6760 -37037.1935 308.9098 149.5148 181.0678 349261.2908 4.3212 4.1201 PRESSURE: 42714500 -431.904 173.354 23.3688 173.354 171.837 9.27982 23.3688 9.27982 -218.41 GPRESSURE: 42714500 -287.42 121.157 18.0846 224.702 81.7574 144.106 146.049 82.3829 -284.927 PRESSAVG: 42714500 -9.49659 -0.642088 10.2952 -0.642088 17.1603 -63.4467 10.2952 -63.4467 6.52571 GPRESSAVG: 42714500 -11.481 -2.50595 7.72231 -0.0698706 16.9095 -61.9461 12.8442 -63.3893 7.48757 TIMING: 42714500 CPU: 37344.8, 0.00928789/step Wall: 37344.8, 0.00928789/step, 18.7964 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42714500 1912.6896 10471.5518 6897.5262 94.3860 -81531.6696 519.1144 0.0000 0.0000 24291.9574 -37344.4443 308.7054 -61636.4018 -37178.1898 309.3093 -159.4921 -163.5296 349733.5017 4.7298 4.3054 LDB: ============= START OF LOAD BALANCING ============== 37347.3 LDB: ============== END OF LOAD BALANCING =============== 37347.3 LDB: =============== DONE WITH MIGRATION ================ 37347.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37347.6 LDB: Largest compute 3083 load 0.047146 is 14.3% of average load 0.330602 LDB: Average compute 0.011282 is 3.4% of average load 0.330602 LDB: TIME 37347.6 LOAD: AVG 0.330602 MAX 0.357406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37347.6 LOAD: AVG 0.330602 MAX 0.357406 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37347.6 LOAD: AVG 0.330602 MAX 0.348397 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37347.6 LDB: =============== DONE WITH MIGRATION ================ 37347.6 Info: useSync: 1 useProxySync: 0 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 -47.7043 23.1851 125.632 23.1851 -311.665 -3.93577 125.632 -3.93577 -677.378 GPRESSURE: 42715000 42.345 75.0685 110.427 42.4112 -325.348 -53.6938 147.783 -12.659 -655.418 PRESSAVG: 42715000 -19.2165 -8.99272 24.022 -8.99271 -15.0366 -21.4172 24.022 -21.4172 -7.5793 GPRESSAVG: 42715000 -17.3117 -5.69056 25.6593 -11.7235 -14.35 -19.6717 23.5826 -20.4656 -8.91381 TIMING: 42715000 CPU: 37349.5, 0.00933454/step Wall: 37349.5, 0.00933454/step, 18.8895 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42715000 1911.7082 10327.2919 6933.3361 96.1449 -81526.6186 583.4233 0.0000 0.0000 24509.5657 -37165.1486 311.4707 -61674.7142 -36984.0794 309.3059 -345.5826 -312.8070 350201.8583 -13.9442 -13.5252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42715000 PRESSURE: 42715500 -137.948 72.1198 -380.091 72.1198 -419.993 -291.809 -380.091 -291.809 82.2885 GPRESSURE: 42715500 -219.875 137.307 -338.017 184.047 -207.073 -361.261 -352.193 -50.714 -93.7487 PRESSAVG: 42715500 28.0011 19.4003 -75.2961 19.4003 46.1603 -32.1752 -75.2961 -32.1752 -24.0509 GPRESSAVG: 42715500 27.3768 19.3791 -76.6255 21.1643 46.0785 -33.9683 -75.4668 -32.2321 -24.1721 TIMING: 42715500 CPU: 37354.1, 0.00931153/step Wall: 37354.1, 0.00931153/step, 18.8416 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42715500 1900.7166 10431.8859 6926.5489 88.6193 -81463.4701 593.3358 0.0000 0.0000 24438.0538 -37084.3098 310.5620 -61522.3636 -36905.4400 310.0080 -158.5508 -173.5657 350775.3332 16.7035 16.4277 PRESSURE: 42716000 529.905 -128.433 -458.622 -128.433 294.658 189.4 -458.622 189.4 482.289 GPRESSURE: 42716000 685.622 6.28365 -392.548 -228.736 376.881 85.5334 -526.693 131.597 409.823 PRESSAVG: 42716000 -33.5541 6.66651 -35.3996 6.66651 59.0482 -32.5015 -35.3996 -32.5015 26.2983 GPRESSAVG: 42716000 -31.7267 7.24028 -37.387 6.53969 58.4195 -31.5297 -32.9321 -34.217 26.1814 TIMING: 42716000 CPU: 37358.8, 0.00928977/step Wall: 37358.8, 0.00928977/step, 18.7963 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42716000 1868.4043 10328.5096 6905.0497 88.3570 -81440.1719 622.4597 0.0000 0.0000 24573.1695 -37054.2222 312.2790 -61627.3917 -36864.2992 310.8226 435.6173 490.7753 351308.6734 17.2641 17.6248 LDB: ============= START OF LOAD BALANCING ============== 37362.2 LDB: ============== END OF LOAD BALANCING =============== 37362.2 LDB: =============== DONE WITH MIGRATION ================ 37362.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37362.5 LDB: Largest compute 3083 load 0.051300 is 15.6% of average load 0.328820 LDB: Average compute 0.011199 is 3.4% of average load 0.328820 LDB: TIME 37362.5 LOAD: AVG 0.32882 MAX 0.356478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37362.5 LOAD: AVG 0.32882 MAX 0.356478 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37362.5 LOAD: AVG 0.32882 MAX 0.346628 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37362.5 LDB: =============== DONE WITH MIGRATION ================ 37362.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42716500 33.7056 -175.028 -39.0057 -175.028 -408.635 44.2315 -39.0057 44.2315 -166.801 GPRESSURE: 42716500 -47.6355 -48.9789 -82.8627 -19.6441 -343.254 20.2956 141.391 -5.72915 -56.1598 PRESSAVG: 42716500 27.7707 -36.5045 -56.3654 -36.5045 -13.8876 -62.6084 -56.3654 -62.6084 1.05159 GPRESSAVG: 42716500 27.6765 -35.1732 -56.0464 -36.8001 -15.8227 -60.1396 -55.0922 -63.3161 2.171 TIMING: 42716500 CPU: 37363.4, 0.00930001/step Wall: 37363.4, 0.00930001/step, 18.8157 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42716500 1886.8298 10346.1511 6925.6281 92.1758 -81175.6693 367.9171 0.0000 0.0000 24437.9487 -37119.0187 310.5606 -61556.9673 -36948.1195 309.3253 -180.5766 -149.0165 352331.6139 4.9782 4.6749 PRESSURE: 42717000 -54.2125 -80.5094 92.1736 -80.5094 -466.249 -191.771 92.1736 -191.771 -76.977 GPRESSURE: 42717000 -127.831 -50.5525 59.7855 -23.2619 -358.068 -90.7036 -6.92143 -217.422 -84.771 PRESSAVG: 42717000 7.00406 62.9046 2.19679 62.9046 -10.7919 -13.8949 2.19679 -13.8949 -6.78481 GPRESSAVG: 42717000 7.23498 62.2013 2.08438 61.0517 -10.7936 -12.9034 3.78804 -13.2477 -4.85108 TIMING: 42717000 CPU: 37368, 0.00927133/step Wall: 37368, 0.00927133/step, 18.7564 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42717000 1933.8077 10354.9809 6849.5481 89.1896 -81659.2289 841.1002 0.0000 0.0000 24378.8370 -37211.7653 309.8094 -61590.6024 -37042.3695 309.6813 -199.1461 -190.2232 350343.1033 -3.5242 -2.8032 PRESSURE: 42717500 -249.679 107.749 -114.926 107.749 -280.765 87.1478 -114.926 87.1478 -102.757 GPRESSURE: 42717500 -258.932 189.456 -153.82 62.2633 -261.913 51.9905 -171.577 95.0915 -101.624 PRESSAVG: 42717500 5.94413 3.71042 -18.4791 3.71042 46.4845 -24.8258 -18.4791 -24.8258 12.6815 GPRESSAVG: 42717500 5.84664 3.49144 -18.8939 5.24655 46.6966 -25.2634 -21.016 -24.3978 14.1211 TIMING: 42717500 CPU: 37372.7, 0.00932123/step Wall: 37372.7, 0.00932123/step, 18.8561 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42717500 1927.9866 10485.6336 6885.8781 99.0351 -81515.1424 535.0424 0.0000 0.0000 24309.3033 -37272.2632 308.9258 -61581.5665 -37089.7994 309.7664 -211.0667 -207.4898 350887.6297 21.7034 22.2214 LDB: ============= START OF LOAD BALANCING ============== 37377 LDB: ============== END OF LOAD BALANCING =============== 37377 LDB: =============== DONE WITH MIGRATION ================ 37377 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37377.4 LDB: Largest compute 216 load 0.043432 is 13.2% of average load 0.329809 LDB: Average compute 0.011243 is 3.4% of average load 0.329809 LDB: TIME 37377.4 LOAD: AVG 0.329809 MAX 0.350192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37377.4 LOAD: AVG 0.329809 MAX 0.350192 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37377.4 LOAD: AVG 0.329809 MAX 0.347078 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37377.4 LDB: =============== DONE WITH MIGRATION ================ 37377.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42718000 -67.7814 327.414 199.598 327.414 -78.7036 113.717 199.598 113.717 67.4339 GPRESSURE: 42718000 -101.513 332.313 365.55 194.535 -21.554 203.287 -27.8144 37.1987 73.4292 PRESSAVG: 42718000 -19.4036 59.4491 -40.2144 59.4491 30.7696 -34.0887 -40.2144 -34.0887 -7.51906 GPRESSAVG: 42718000 -20.1007 60.9887 -40.6634 58.9921 29.8885 -35.1173 -40.2464 -34.3732 -7.20167 TIMING: 42718000 CPU: 37377.4, 0.00929165/step Wall: 37377.4, 0.00929165/step, 18.795 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42718000 1857.8328 10391.4390 6881.3651 93.2665 -81763.3600 737.4748 0.0000 0.0000 24478.6946 -37323.2871 311.0784 -61801.9818 -37140.2120 309.3816 -26.3504 -16.5460 350185.8973 1.2823 0.8620 PRESSURE: 42718500 290.283 57.464 225.669 57.464 -171.998 -139.414 225.669 -139.414 -121.39 GPRESSURE: 42718500 220.253 98.9992 91.8204 57.247 -26.953 -208.105 33.7886 -210.942 -175.672 PRESSAVG: 42718500 -37.9682 11.2021 -19.9745 11.2021 39.8941 -95.5534 -19.9745 -95.5534 -28.5437 GPRESSAVG: 42718500 -38.6615 10.4106 -17.3527 12.2057 39.1868 -97.9202 -19.4011 -92.5722 -30.0294 TIMING: 42718500 CPU: 37382, 0.00929252/step Wall: 37382, 0.00929252/step, 18.7954 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42718500 1930.0383 10463.1519 6866.2668 87.0326 -81031.0963 89.4043 0.0000 0.0000 24368.0958 -37227.1066 309.6729 -61595.2025 -37039.7138 310.2707 -1.0350 5.8759 349751.9083 -8.8726 -9.8347 PRESSURE: 42719000 -269.773 -301.943 -238.441 -301.943 273.914 211.281 -238.441 211.281 380.733 GPRESSURE: 42719000 -196.955 -368.771 -262.497 -30.9818 299.47 141.51 19.5352 108.844 310.111 PRESSAVG: 42719000 -71.0043 71.0697 12.1783 71.0697 69.614 -46.1171 12.1783 -46.1171 21.755 GPRESSAVG: 42719000 -71.7362 71.3679 9.7942 71.976 69.915 -46.8848 15.3088 -45.3394 22.7898 TIMING: 42719000 CPU: 37386.6, 0.00926819/step Wall: 37386.6, 0.00926819/step, 18.7449 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42719000 1929.9687 10391.1542 6884.1158 88.7745 -81586.8181 637.5404 0.0000 0.0000 24303.1190 -37352.1455 308.8472 -61655.2645 -37179.3825 309.4443 128.2916 137.5419 349516.2189 6.7882 6.9895 LDB: ============= START OF LOAD BALANCING ============== 37391.9 LDB: ============== END OF LOAD BALANCING =============== 37391.9 LDB: =============== DONE WITH MIGRATION ================ 37391.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37392.2 LDB: Largest compute 3083 load 0.043224 is 13.2% of average load 0.328687 LDB: Average compute 0.011219 is 3.4% of average load 0.328687 LDB: TIME 37392.2 LOAD: AVG 0.328687 MAX 0.357439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37392.2 LOAD: AVG 0.328687 MAX 0.357439 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37392.2 LOAD: AVG 0.328687 MAX 0.346051 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37392.2 LDB: =============== DONE WITH MIGRATION ================ 37392.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42719500 162.088 -42.8647 -261.418 -42.8647 125.623 93.0346 -261.418 93.0346 -583.976 GPRESSURE: 42719500 214.261 -109.083 -227.76 139.897 63.3862 281.734 -294.689 313.001 -506.944 PRESSAVG: 42719500 0.825533 73.5033 35.1538 73.5033 -12.7208 -17.1127 35.1538 -17.1127 26.9014 GPRESSAVG: 42719500 1.94827 71.9525 34.2292 72.2492 -11.932 -16.7373 35.108 -17.7035 24.732 TIMING: 42719500 CPU: 37391.3, 0.00925572/step Wall: 37391.3, 0.00925572/step, 18.7184 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42719500 1893.6949 10407.9986 6937.2596 85.8076 -81346.5422 600.3363 0.0000 0.0000 24290.0737 -37131.3715 308.6814 -61421.4452 -36962.9111 308.6452 -98.7550 -76.4323 351212.1884 5.0020 4.9161 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 399.472 125.698 -39.5147 125.698 19.2954 279.031 -39.5147 279.031 -291.483 GPRESSURE: 42720000 337.492 116.636 -101.969 71.0866 66.9155 152.141 -123.264 246.32 -234.269 PRESSAVG: 42720000 -6.22159 74.6545 37.3491 74.6545 27.6384 50.6596 37.3491 50.6596 15.4103 GPRESSAVG: 42720000 -6.96552 73.7851 36.7806 75.5395 29.9539 48.9746 38.1204 50.5516 14.7202 TIMING: 42720000 CPU: 37395.9, 0.0092354/step Wall: 37395.9, 0.0092354/step, 18.676 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42720000 1889.0217 10640.2113 6917.9059 93.3160 -81303.3630 667.9817 0.0000 0.0000 24303.6219 -36791.3045 308.8536 -61094.9264 -36620.7592 310.9103 42.4282 56.7131 350541.1281 12.2757 12.5695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42720000 PRESSURE: 42720500 187.924 -304.23 252.088 -304.23 217.661 32.7973 252.088 32.7973 3.00749 GPRESSURE: 42720500 230.746 -207.79 251.07 -28.6037 154.821 -39.6529 267.453 126.386 41.2352 PRESSAVG: 42720500 17.7522 51.6865 -34.6464 51.6865 8.99032 4.04318 -34.6464 4.04318 2.7971 GPRESSAVG: 42720500 18.8893 51.0473 -35.1984 52.8349 7.93144 4.85396 -35.3593 2.6133 2.71314 TIMING: 42720500 CPU: 37400.5, 0.00925665/step Wall: 37400.5, 0.00925665/step, 18.7177 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42720500 1906.6185 10515.6983 6921.4078 90.1040 -81149.3779 508.3065 0.0000 0.0000 24473.8511 -36733.3916 311.0169 -61207.2428 -36560.9144 312.2294 136.1973 142.2672 351264.7969 9.8465 9.8446 LDB: ============= START OF LOAD BALANCING ============== 37406.7 LDB: ============== END OF LOAD BALANCING =============== 37406.7 LDB: =============== DONE WITH MIGRATION ================ 37406.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37407 LDB: Largest compute 3084 load 0.041084 is 12.4% of average load 0.330741 LDB: Average compute 0.011273 is 3.4% of average load 0.330741 LDB: TIME 37407 LOAD: AVG 0.330741 MAX 0.357388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37407 LOAD: AVG 0.330741 MAX 0.357388 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37407 LOAD: AVG 0.330741 MAX 0.348586 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37407 LDB: =============== DONE WITH MIGRATION ================ 37407 Info: useSync: 1 useProxySync: 0 PRESSURE: 42721000 621.964 303.865 -171.352 303.865 201.569 10.8243 -171.352 10.8243 924.045 GPRESSURE: 42721000 622.748 348.965 -180.287 371.967 299.706 -169.232 45.645 87.9149 933.915 PRESSAVG: 42721000 16.9264 78.9502 -23.9052 78.9502 17.7349 8.38517 -23.9052 8.38517 -14.5886 GPRESSAVG: 42721000 17.3384 80.6578 -22.3336 78.6481 17.2712 8.60504 -23.9867 8.94841 -13.9999 TIMING: 42721000 CPU: 37405.1, 0.00925016/step Wall: 37405.1, 0.00925016/step, 18.7033 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42721000 1845.7927 10376.6514 6953.8722 96.0278 -81446.3544 732.7866 0.0000 0.0000 24414.4505 -37026.7732 310.2620 -61441.2237 -36845.0583 311.4431 582.5262 618.7897 349382.3456 6.6909 6.8699 PRESSURE: 42721500 -220.798 81.5577 130.625 81.5577 -96.4467 547.217 130.625 547.217 409.353 GPRESSURE: 42721500 -231.806 129.523 161.321 30.9754 -54.3018 429.129 71.3536 285.029 432.373 PRESSAVG: 42721500 28.4162 70.7304 3.44906 70.7304 -9.18799 9.99908 3.44906 9.99908 2.44669 GPRESSAVG: 42721500 27.5838 72.7757 5.52705 69.4865 -8.58803 10.1612 1.50461 8.05081 1.82324 TIMING: 42721500 CPU: 37409.7, 0.0092139/step Wall: 37409.7, 0.00921389/step, 18.6287 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42721500 1891.8287 10357.9877 6924.6015 99.0748 -81507.7484 584.0419 0.0000 0.0000 24246.2674 -37403.9465 308.1247 -61650.2139 -37238.2195 310.3273 30.7029 48.7549 349604.6995 7.2250 6.9397 PRESSURE: 42722000 955.695 342.095 -196.82 342.095 501.943 42.8291 -196.82 42.8291 970.141 GPRESSURE: 42722000 964.877 140.096 -299.323 341.236 500.286 -31.576 -106.659 -70.676 994.927 PRESSAVG: 42722000 -19.5629 62.3859 -34.5813 62.3859 10.5843 -7.06759 -34.5813 -7.06759 21.226 GPRESSAVG: 42722000 -18.185 62.5187 -35.6867 60.9505 8.37505 -5.86978 -32.5336 -6.17461 20.4624 TIMING: 42722000 CPU: 37414.4, 0.00926119/step Wall: 37414.4, 0.00926119/step, 18.723 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42722000 1933.1066 10524.4098 6907.3962 90.3319 -82147.2900 889.2779 0.0000 0.0000 24293.9994 -37508.7680 308.7313 -61802.7674 -37337.9836 309.8948 809.2596 820.0302 348643.6027 4.0825 3.5508 PRESSURE: 42722500 -162.061 530.824 17.3806 530.824 322.444 67.6722 17.3806 67.6722 -101.548 GPRESSURE: 42722500 -47.9138 370.211 26.0739 541.653 166.886 20.5187 -70.9718 71.4659 13.6287 PRESSAVG: 42722500 -3.50176 58.5424 36.2147 58.5424 -3.98018 -7.21889 36.2147 -7.21889 2.11213 GPRESSAVG: 42722500 -2.68658 56.8443 36.9148 59.865 -4.20303 -8.41535 35.1747 -7.7753 2.98861 TIMING: 42722500 CPU: 37419, 0.00924729/step Wall: 37419, 0.00924729/step, 18.6937 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42722500 1861.2196 10315.8032 6906.2205 94.9606 -81612.2325 626.5767 0.0000 0.0000 24531.6295 -37275.8223 311.7511 -61807.4518 -37093.5393 309.2757 19.6116 44.2004 350168.4243 -1.7899 -1.3003 LDB: ============= START OF LOAD BALANCING ============== 37421.5 LDB: ============== END OF LOAD BALANCING =============== 37421.5 LDB: =============== DONE WITH MIGRATION ================ 37421.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37421.8 LDB: Largest compute 3084 load 0.043171 is 13.1% of average load 0.329372 LDB: Average compute 0.011233 is 3.4% of average load 0.329372 LDB: TIME 37421.8 LOAD: AVG 0.329372 MAX 0.350929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37421.8 LOAD: AVG 0.329372 MAX 0.350929 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37421.8 LOAD: AVG 0.329372 MAX 0.34649 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37421.8 LDB: =============== DONE WITH MIGRATION ================ 37421.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42723000 -271.319 5.45142 307.199 5.45142 -741.486 -93.5875 307.199 -93.5875 -364.458 GPRESSURE: 42723000 -143.009 87.3097 240.511 56.3168 -837.965 -72.6549 106.451 -158.598 -340.961 PRESSAVG: 42723000 34.3483 -11.1255 -20.5058 -11.1255 -40.6677 -21.8025 -20.5058 -21.8025 -10.6488 GPRESSAVG: 42723000 35.3558 -9.44812 -19.962 -12.4722 -38.3592 -20.5828 -21.6735 -21.9326 -11.0249 TIMING: 42723000 CPU: 37423.6, 0.00928991/step Wall: 37423.6, 0.00928991/step, 18.7785 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42723000 1876.6338 10515.0940 6868.4393 92.1734 -81436.9190 410.2305 0.0000 0.0000 24496.2939 -37178.0539 311.3021 -61674.3478 -37000.1812 310.1906 -459.0881 -440.6449 349797.7894 -5.6560 -4.6761 PRESSURE: 42723500 210.48 119.252 35.5119 119.252 789.512 251.039 35.5119 251.039 438.433 GPRESSURE: 42723500 360.243 108.976 -0.586375 118.125 691.629 245.759 4.63329 206.91 461.221 PRESSAVG: 42723500 24.1452 36.4238 24.115 36.4238 -35.0358 -5.68306 24.115 -5.68306 -1.78638 GPRESSAVG: 42723500 23.7752 35.3134 23.4142 37.3258 -34.082 -6.34289 25.3092 -7.16768 -2.0706 TIMING: 42723500 CPU: 37428.3, 0.00927073/step Wall: 37428.3, 0.00927073/step, 18.7385 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42723500 1865.4687 10391.6344 6896.6290 91.1928 -81764.5474 696.5247 0.0000 0.0000 24490.1924 -37332.9053 311.2246 -61823.0977 -37149.9745 309.8069 479.4750 504.3644 349441.2896 -4.2257 -4.1258 PRESSURE: 42724000 106.186 27.5707 -32.9729 27.5707 -37.0294 -13.0313 -32.9729 -13.0313 -313.809 GPRESSURE: 42724000 120.238 89.4836 -39.6613 102.976 -81.7638 -39.904 -143.091 -202.379 -248.917 PRESSAVG: 42724000 -30.3209 55.4654 22.9749 55.4654 37.0606 8.43812 22.9749 8.43812 12.2962 GPRESSAVG: 42724000 -29.0284 55.928 21.9552 53.9953 36.3822 9.8776 23.0765 6.62635 14.4787 TIMING: 42724000 CPU: 37433, 0.00943163/step Wall: 37433, 0.00943163/step, 19.0624 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42724000 1892.3833 10420.5851 6872.3785 96.2836 -81504.8217 595.3406 0.0000 0.0000 24429.2661 -37198.5844 310.4503 -61627.8506 -37011.2845 309.6887 -81.5509 -70.1475 350206.3729 6.3453 7.2775 LDB: ============= START OF LOAD BALANCING ============== 37436.4 LDB: ============== END OF LOAD BALANCING =============== 37436.4 LDB: =============== DONE WITH MIGRATION ================ 37436.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37436.8 LDB: Largest compute 1338 load 0.043215 is 13.2% of average load 0.327642 LDB: Average compute 0.011212 is 3.4% of average load 0.327642 LDB: TIME 37436.8 LOAD: AVG 0.327642 MAX 0.353198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37436.8 LOAD: AVG 0.327642 MAX 0.353198 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37436.8 LOAD: AVG 0.327642 MAX 0.344434 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37436.8 LDB: =============== DONE WITH MIGRATION ================ 37436.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42724500 103.176 -352.827 -120.211 -352.827 416.492 339.075 -120.211 339.075 119.656 GPRESSURE: 42724500 383.997 -3.85245 -205.49 -319.762 339.501 180.598 19.0941 155.64 -22.116 PRESSAVG: 42724500 44.3958 15.9348 27.8259 15.9348 -78.4476 32.0853 27.8259 32.0853 6.61413 GPRESSAVG: 42724500 45.5286 17.0059 25.3149 15.9432 -77.6464 29.6182 29.1857 33.6245 7.09381 TIMING: 42724500 CPU: 37437.6, 0.0093043/step Wall: 37437.6, 0.0093043/step, 18.8037 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42724500 1883.4141 10503.8588 6872.0167 87.8762 -81861.1189 815.7623 0.0000 0.0000 24593.1467 -37105.0441 312.5329 -61698.1909 -36929.7988 310.2585 213.1078 233.7941 349920.5271 -9.1459 -8.3413 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 -653.039 -148.731 -99.7563 -148.731 173.769 198.158 -99.7563 198.158 -687.974 GPRESSURE: 42725000 -454.352 22.1699 -135.996 -7.12373 -40.7748 -14.9596 -69.3046 35.468 -696.474 PRESSAVG: 42725000 -0.416898 25.6186 -38.2973 25.6186 12.7332 -16.9807 -38.2973 -16.9807 41.0077 GPRESSAVG: 42725000 -0.239347 26.2197 -38.1846 24.4167 12.1041 -16.8927 -39.7115 -15.58 40.6531 TIMING: 42725000 CPU: 37442.3, 0.00931481/step Wall: 37442.3, 0.00931482/step, 18.8237 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42725000 1932.6844 10530.7500 6884.2235 97.4530 -81739.9844 763.3962 0.0000 0.0000 24368.4777 -37162.9997 309.6778 -61531.4774 -36990.6203 310.4296 -389.0812 -397.2003 350577.4711 17.7746 17.5060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42725000 PRESSURE: 42725500 -471.763 408.59 207.028 408.59 -197.421 -224.768 207.028 -224.768 -511.024 GPRESSURE: 42725500 -322.117 292.026 142.366 518.591 -246.56 -207.267 224.515 -226.145 -545.633 PRESSAVG: 42725500 -3.88464 66.097 -12.0809 66.097 33.0132 -26.2473 -12.0809 -26.2473 -11.7591 GPRESSAVG: 42725500 -5.65976 64.3772 -11.0874 66.7057 33.3743 -25.2325 -11.0454 -24.4293 -11.1136 TIMING: 42725500 CPU: 37446.9, 0.00924193/step Wall: 37446.9, 0.00924193/step, 18.6751 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42725500 1949.2838 10462.4197 6859.0063 93.6738 -81614.4124 581.0368 0.0000 0.0000 24361.5717 -37307.4203 309.5900 -61668.9920 -37127.1279 309.7598 -393.4030 -371.4370 350746.2228 5.7898 5.5336 LDB: ============= START OF LOAD BALANCING ============== 37451.2 LDB: ============== END OF LOAD BALANCING =============== 37451.2 LDB: =============== DONE WITH MIGRATION ================ 37451.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37451.6 LDB: Largest compute 3084 load 0.042717 is 13.0% of average load 0.329102 LDB: Average compute 0.011237 is 3.4% of average load 0.329102 LDB: TIME 37451.6 LOAD: AVG 0.329102 MAX 0.370867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37451.6 LOAD: AVG 0.329102 MAX 0.370867 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37451.6 LOAD: AVG 0.329102 MAX 0.346859 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37451.6 LDB: =============== DONE WITH MIGRATION ================ 37451.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42726000 355.027 80.5742 122.093 80.5742 467.256 147.14 122.093 147.14 -328.747 GPRESSURE: 42726000 341.969 48.1892 -87.279 199.078 482.781 245.934 13.2565 222.167 -220.846 PRESSAVG: 42726000 -51.8221 8.90717 -69.749 8.90717 68.3771 -89.2742 -69.749 -89.2742 -27.237 GPRESSAVG: 42726000 -53.2051 8.68782 -68.8886 8.90453 69.4391 -87.8341 -69.3571 -88.2113 -25.96 TIMING: 42726000 CPU: 37451.6, 0.00929757/step Wall: 37451.6, 0.00929758/step, 18.7863 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42726000 1873.2331 10570.2434 6842.8107 89.4784 -81595.1495 490.3228 0.0000 0.0000 24259.6066 -37469.4545 308.2942 -61729.0611 -37295.1619 309.1122 164.5122 201.3014 348800.5782 -3.5606 -3.2420 PRESSURE: 42726500 541.682 137.733 -265.062 137.733 -133.817 -96.0486 -265.062 -96.0486 171.599 GPRESSURE: 42726500 394.091 128.924 -123.028 232.197 111.805 -186.228 -351.436 -212.226 159.435 PRESSAVG: 42726500 -19.0233 77.6765 -11.72 77.6765 11.3036 -26.7804 -11.72 -26.7804 -3.26602 GPRESSAVG: 42726500 -16.6761 79.7088 -12.5285 77.2957 11.5202 -25.5557 -12.2739 -25.8875 -4.26685 TIMING: 42726500 CPU: 37456.2, 0.00929125/step Wall: 37456.2, 0.00929125/step, 18.7722 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42726500 1918.5897 10544.3401 6844.6825 84.9036 -81627.7655 868.9734 0.0000 0.0000 24235.5655 -37130.7107 307.9887 -61366.2762 -36965.8122 310.0036 193.1545 221.7770 350382.5705 -3.6619 -3.1409 PRESSURE: 42727000 -115.073 -316.325 -194.427 -316.325 -399.954 53.3641 -194.427 53.3641 37.0853 GPRESSURE: 42727000 -117.201 -222.125 -226.706 -338.808 -450.602 154.329 -197.286 12.8494 92.9784 PRESSAVG: 42727000 25.2475 88.5506 6.08957 88.5506 -50.5317 2.40484 6.08957 2.40484 -9.99735 GPRESSAVG: 42727000 25.3333 87.1956 7.74136 88.4513 -49.7117 3.94959 7.14706 0.900891 -9.59052 TIMING: 42727000 CPU: 37460.9, 0.00928641/step Wall: 37460.9, 0.00928641/step, 18.7611 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42727000 1905.5686 10466.2048 6848.3014 104.6058 -81638.5050 640.7589 0.0000 0.0000 24259.4502 -37413.6154 308.2922 -61673.0656 -37233.0175 309.8443 -159.3139 -158.2749 350600.8400 -11.7605 -11.3230 LDB: ============= START OF LOAD BALANCING ============== 37466.1 LDB: ============== END OF LOAD BALANCING =============== 37466.1 LDB: =============== DONE WITH MIGRATION ================ 37466.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37466.5 LDB: Largest compute 1338 load 0.043041 is 13.0% of average load 0.330285 LDB: Average compute 0.011242 is 3.4% of average load 0.330285 LDB: TIME 37466.5 LOAD: AVG 0.330285 MAX 0.351077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37466.5 LOAD: AVG 0.330285 MAX 0.351077 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37466.5 LOAD: AVG 0.330285 MAX 0.347791 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37466.5 LDB: =============== DONE WITH MIGRATION ================ 37466.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42727500 -16.4116 0.465117 -62.3674 0.465117 -529.46 55.9051 -62.3674 55.9051 -71.4683 GPRESSURE: 42727500 -16.9265 -127.817 -55.3529 -159.064 -475.794 -33.1549 -50.8795 2.34343 -54.4072 PRESSAVG: 42727500 -8.61629 -2.16811 -20.4965 -2.16811 -18.5563 27.7183 -20.4965 27.7183 34.1509 GPRESSAVG: 42727500 -6.03432 -0.985148 -20.9081 -2.03126 -19.7214 28.6159 -21.6502 25.5316 33.258 TIMING: 42727500 CPU: 37465.5, 0.00928457/step Wall: 37465.5, 0.00928457/step, 18.7561 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42727500 1912.6836 10362.6333 6896.8378 82.2639 -81792.9606 777.6846 0.0000 0.0000 24592.4529 -37168.4044 312.5241 -61760.8573 -36987.7934 309.2351 -205.7799 -182.3760 350463.8098 2.3261 2.5008 PRESSURE: 42728000 -536.356 43.2281 -196.728 43.2281 -120.71 -93.7587 -196.728 -93.7587 -104.132 GPRESSURE: 42728000 -555.685 113.792 -107.015 -269.692 -160.707 -207.511 -53.0506 -198.48 17.5309 PRESSAVG: 42728000 12.5117 -5.87118 -65.3661 -5.87118 6.83911 -1.3724 -65.3661 -1.3724 14.8122 GPRESSAVG: 42728000 11.0607 -6.34014 -65.5588 -4.94557 5.64275 -1.23403 -68.435 1.03889 16.8594 TIMING: 42728000 CPU: 37470.1, 0.00926654/step Wall: 37470.1, 0.00926654/step, 18.7184 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42728000 1883.2055 10412.6543 6925.7450 108.5140 -81280.9407 385.0139 0.0000 0.0000 24250.2999 -37315.5081 308.1760 -61565.8080 -37138.6232 309.3430 -253.7325 -232.9534 349812.2457 11.3877 11.1876 PRESSURE: 42728500 -150.352 271.77 -241.916 271.77 -364.833 -4.32465 -241.916 -4.32465 -368.563 GPRESSURE: 42728500 -222.4 270.853 -344.383 114.852 -355.532 -104.566 -114.4 -155.36 -281.408 PRESSAVG: 42728500 -3.24868 -8.20623 -44.3929 -8.20623 -12.3152 25.6677 -44.3929 25.6677 -7.72253 GPRESSAVG: 42728500 -1.60962 -8.7966 -44.3751 -8.43416 -13.1931 28.0364 -44.8477 23.2781 -8.76898 TIMING: 42728500 CPU: 37474.8, 0.00924107/step Wall: 37474.8, 0.00924107/step, 18.6657 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42728500 1930.1714 10349.5489 6887.2295 74.2182 -81269.5215 449.8890 0.0000 0.0000 24416.7570 -37161.7075 310.2913 -61578.4645 -36983.1722 310.1110 -294.5826 -286.4466 348997.1185 -7.7621 -7.8572 LDB: ============= START OF LOAD BALANCING ============== 37480.9 LDB: ============== END OF LOAD BALANCING =============== 37480.9 LDB: =============== DONE WITH MIGRATION ================ 37480.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37481.3 LDB: Largest compute 454 load 0.046395 is 14.1% of average load 0.329814 LDB: Average compute 0.011248 is 3.4% of average load 0.329814 LDB: TIME 37481.3 LOAD: AVG 0.329814 MAX 0.362406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37481.3 LOAD: AVG 0.329814 MAX 0.362406 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37481.3 LOAD: AVG 0.329814 MAX 0.347552 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37481.3 LDB: =============== DONE WITH MIGRATION ================ 37481.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42729000 -324.286 -220.933 227.593 -220.933 -308.613 113.674 227.593 113.674 -223.757 GPRESSURE: 42729000 -291.608 -217.355 248.004 -200.954 -360.403 140.724 408.346 187.505 -142.512 PRESSAVG: 42729000 -15.771 -6.6561 -37.5756 -6.6561 -1.15883 -9.85052 -37.5756 -9.85052 45.318 GPRESSAVG: 42729000 -14.3732 -8.868 -37.4981 -5.0762 -0.502596 -11.4758 -35.492 -7.25401 44.4195 TIMING: 42729000 CPU: 37479.4, 0.00932034/step Wall: 37479.4, 0.00932034/step, 18.8245 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42729000 1961.5106 10556.8245 6851.6195 91.5419 -81299.7034 428.3314 0.0000 0.0000 24425.2686 -36984.6069 310.3995 -61409.8755 -36820.7249 310.4132 -285.5521 -264.8409 351619.4651 9.4627 9.8479 PRESSURE: 42729500 -297.825 -212.961 -158.729 -212.961 249.734 89.4278 -158.729 89.4278 152.973 GPRESSURE: 42729500 -46.9753 -303.917 -112.387 -230.603 199.656 58.6371 -64.4473 -44.451 60.81 PRESSAVG: 42729500 -17.7497 60.124 -17.7922 60.124 14.2535 -16.7596 -17.7922 -16.7596 -16.4562 GPRESSAVG: 42729500 -16.0107 60.5476 -17.6366 61.3418 12.8601 -14.7516 -19.5346 -16.7773 -15.4455 TIMING: 42729500 CPU: 37484.1, 0.00928787/step Wall: 37484.1, 0.00928787/step, 18.7576 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42729500 1906.1052 10483.3383 6859.1245 91.1197 -81643.7930 873.9337 0.0000 0.0000 24264.6456 -37165.5260 308.3583 -61430.1716 -36981.2622 310.4994 34.9608 71.1635 350211.1222 -6.6508 -6.1987 WRITING COORDINATES TO DCD FILE AT STEP 42730000 WRITING COORDINATES TO RESTART FILE AT STEP 42730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42730000 -79.3382 131.945 -48.0801 131.945 -417.029 -82.8672 -48.0801 -82.8672 512.097 GPRESSURE: 42730000 -197.366 198.697 -31.944 160.1 -210.405 -174.829 -82.7159 -167.257 441.248 PRESSAVG: 42730000 15.1955 9.30417 -14.8999 9.30417 16.3034 -9.57569 -14.8999 -9.57569 13.2757 GPRESSAVG: 42730000 14.2104 11.3108 -15.9189 9.51819 18.6597 -11.5545 -14.5363 -11.3015 12.3699 TIMING: 42730000 CPU: 37488.7, 0.00928494/step Wall: 37488.7, 0.00928494/step, 18.7504 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42730000 1921.9149 10507.7899 6884.4184 93.2226 -81503.6727 597.9241 0.0000 0.0000 24563.0351 -36935.3677 312.1502 -61498.4028 -36751.4524 310.8064 5.2435 11.1590 348804.4636 14.9249 15.0800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42730000 PRESSURE: 42730500 -204.284 140.889 0.727096 140.889 -321.45 -158.132 0.727096 -158.132 -48.2437 GPRESSURE: 42730500 -163.957 -16.0657 21.7388 59.1253 -232.394 -135.616 -2.63585 -148.565 -110.044 PRESSAVG: 42730500 -16.8407 19.0436 24.6755 19.0436 8.27412 -0.429361 24.6755 -0.429361 26.2856 GPRESSAVG: 42730500 -16.1854 18.6785 24.5684 19.6583 7.86857 -0.484658 24.3923 0.398828 27.0707 TIMING: 42730500 CPU: 37493.4, 0.00933352/step Wall: 37493.4, 0.00933352/step, 18.8472 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42730500 1903.4536 10472.6759 6906.3017 80.9598 -81460.0875 699.0465 0.0000 0.0000 24363.5339 -37034.1162 309.6150 -61397.6500 -36864.2564 310.4880 -191.3256 -168.7983 350189.7039 5.9063 6.2513 LDB: ============= START OF LOAD BALANCING ============== 37495.8 LDB: ============== END OF LOAD BALANCING =============== 37495.8 LDB: =============== DONE WITH MIGRATION ================ 37495.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37496.2 LDB: Largest compute 3084 load 0.046232 is 14.0% of average load 0.329135 LDB: Average compute 0.011208 is 3.4% of average load 0.329135 LDB: TIME 37496.2 LOAD: AVG 0.329135 MAX 0.353285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37496.2 LOAD: AVG 0.329135 MAX 0.353285 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37496.2 LOAD: AVG 0.329135 MAX 0.347023 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37496.2 LDB: =============== DONE WITH MIGRATION ================ 37496.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42731000 -182.852 -116.713 43.3245 -116.713 461.447 -70.0574 43.3245 -70.0574 241.007 GPRESSURE: 42731000 -4.13113 -81.4272 -25.8134 -269.126 472.049 -206.836 16.6911 -25.147 96.601 PRESSAVG: 42731000 27.1074 25.5041 12.3144 25.5041 -5.29547 -21.3415 12.3144 -21.3415 22.9615 GPRESSAVG: 42731000 29.3134 25.1688 12.7212 24.6278 -6.2766 -22.3392 12.7266 -19.6554 22.5453 TIMING: 42731000 CPU: 37498, 0.00929388/step Wall: 37498, 0.00929388/step, 18.7659 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42731000 1865.3134 10452.7498 6917.6035 82.5396 -81516.3978 517.9938 0.0000 0.0000 24317.8388 -37362.3589 309.0343 -61680.1977 -37194.3031 310.0416 173.2004 188.1730 350323.4967 14.9245 15.1940 PRESSURE: 42731500 -466.639 168.846 -233.093 168.846 -487.767 -74.1543 -233.093 -74.1543 584.26 GPRESSURE: 42731500 -359.449 159.432 -149.384 111.787 -467.598 -72.551 -50.0235 -208.554 578.66 PRESSAVG: 42731500 2.95521 38.1716 25.4395 38.1716 -5.35523 -81.0441 25.4395 -81.0441 -26.6098 GPRESSAVG: 42731500 2.50118 36.9208 23.9432 39.7628 -4.18181 -80.7639 26.4121 -80.9069 -25.6501 TIMING: 42731500 CPU: 37502.6, 0.00919058/step Wall: 37502.6, 0.00919057/step, 18.556 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42731500 1823.4174 10343.4749 6890.4292 100.8805 -81351.5813 605.0700 0.0000 0.0000 24397.1459 -37191.1634 310.0421 -61588.3093 -37007.0444 309.3247 -123.3819 -82.7960 351532.0648 -9.6699 -9.1102 PRESSURE: 42732000 83.3578 121.724 -161.708 121.724 -196.252 -535.796 -161.708 -535.796 33.8261 GPRESSURE: 42732000 28.8891 -101.635 -30.7274 189.857 -134.902 -405.814 -81.1609 -429.168 26.6162 PRESSAVG: 42732000 18.9712 20.3354 9.84252 20.3354 -46.7147 -24.3317 9.84252 -24.3317 -18.5567 GPRESSAVG: 42732000 16.447 20.6846 10.7771 19.2513 -48.0911 -26.2768 9.81221 -24.4242 -17.5685 TIMING: 42732000 CPU: 37507.2, 0.00921982/step Wall: 37507.2, 0.00921982/step, 18.6138 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42732000 1912.8800 10473.0633 6845.9679 82.2668 -81310.6540 551.9930 0.0000 0.0000 24336.6099 -37107.8732 309.2728 -61444.4830 -36923.3059 309.9254 -26.3561 -26.4656 351196.2475 -15.4334 -16.4042 LDB: ============= START OF LOAD BALANCING ============== 37510.6 LDB: ============== END OF LOAD BALANCING =============== 37510.6 LDB: =============== DONE WITH MIGRATION ================ 37510.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37511 LDB: Largest compute 3084 load 0.048473 is 14.7% of average load 0.329234 LDB: Average compute 0.011229 is 3.4% of average load 0.329234 LDB: TIME 37511 LOAD: AVG 0.329234 MAX 0.349248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37511 LOAD: AVG 0.329234 MAX 0.349248 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37511 LOAD: AVG 0.329234 MAX 0.346933 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37511 LDB: =============== DONE WITH MIGRATION ================ 37511 Info: useSync: 1 useProxySync: 0 PRESSURE: 42732500 -563.224 -578.057 139.408 -578.057 -217.309 42.8743 139.408 42.8743 -1115.83 GPRESSURE: 42732500 -463.779 -352.285 163.06 -444.185 -255.621 -88.1836 101.287 79.2443 -1118.44 PRESSAVG: 42732500 30.063 -20.4999 -46.485 -20.4999 -55.6513 -20.8017 -46.485 -20.8017 -0.798334 GPRESSAVG: 42732500 29.3058 -18.8708 -46.7819 -20.3027 -55.848 -21.7731 -46.5252 -22.9505 0.13188 TIMING: 42732500 CPU: 37511.8, 0.00921087/step Wall: 37511.8, 0.00921087/step, 18.5944 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42732500 1945.0487 10408.8528 6877.8382 98.9956 -81490.8092 514.7850 0.0000 0.0000 24335.3990 -37309.8898 309.2574 -61645.2888 -37133.5991 309.4342 -632.1220 -612.6116 352622.4670 -8.7955 -8.8034 PRESSURE: 42733000 -46.3618 -131.991 283.328 -131.991 -15.7534 194.356 283.328 194.356 161.226 GPRESSURE: 42733000 65.0134 -56.1863 199.727 -288.481 -50.3488 255.348 328.418 143.87 161.6 PRESSAVG: 42733000 10.0376 -11.5199 19.5266 -11.5199 0.565358 -23.1511 19.5266 -23.1511 -15.1236 GPRESSAVG: 42733000 11.7801 -11.1778 18.6554 -12.573 2.26438 -22.5661 18.0835 -22.5233 -14.7681 TIMING: 42733000 CPU: 37516.4, 0.00923057/step Wall: 37516.4, 0.00923057/step, 18.6329 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42733000 1869.9175 10386.5604 6801.1616 80.4190 -81593.7404 786.0121 0.0000 0.0000 24155.6345 -37514.0353 306.9729 -61669.6699 -37332.7174 307.5182 33.0369 58.7547 351494.1250 -1.5069 -0.2412 PRESSURE: 42733500 296.121 138.455 -253.859 138.455 -156.959 0.382506 -253.859 0.382506 -265.505 GPRESSURE: 42733500 330.25 -11.9631 -351.108 44.4479 -178.66 96.4077 -168.733 -27.7527 -207.628 PRESSAVG: 42733500 -11.2091 -32.5116 -88.1298 -32.5116 -12.9334 2.31119 -88.1298 2.31119 -14.1548 GPRESSAVG: 42733500 -10.5947 -33.5681 -85.7792 -32.2115 -12.1975 2.10846 -86.1085 2.74245 -12.8745 TIMING: 42733500 CPU: 37521.1, 0.0092639/step Wall: 37521.1, 0.0092639/step, 18.6989 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42733500 1886.4840 10438.4124 6878.9654 99.5775 -81421.9217 477.7111 0.0000 0.0000 24267.3629 -37373.4085 308.3928 -61640.7714 -37208.2195 308.5401 -42.1146 -18.6792 351269.8924 -12.7658 -11.8889 LDB: ============= START OF LOAD BALANCING ============== 37525.4 LDB: ============== END OF LOAD BALANCING =============== 37525.4 LDB: =============== DONE WITH MIGRATION ================ 37525.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37525.8 LDB: Largest compute 3083 load 0.046130 is 14.0% of average load 0.328827 LDB: Average compute 0.011214 is 3.4% of average load 0.328827 LDB: TIME 37525.8 LOAD: AVG 0.328827 MAX 0.356874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37525.8 LOAD: AVG 0.328827 MAX 0.356874 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37525.8 LOAD: AVG 0.328827 MAX 0.346477 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37525.8 LDB: =============== DONE WITH MIGRATION ================ 37525.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42734000 732.648 247.266 214.19 247.266 504.056 12.0721 214.19 12.0721 109.584 GPRESSURE: 42734000 504.912 273.838 184.384 401.095 716.042 33.4313 205.038 143.315 188.938 PRESSAVG: 42734000 0.708208 -7.24697 -13.0468 -7.24697 -1.023 -35.9707 -13.0468 -35.9707 9.55258 GPRESSAVG: 42734000 1.05668 -5.87085 -14.3456 -5.62271 0.647502 -36.5078 -13.4126 -35.9861 9.48225 TIMING: 42734000 CPU: 37525.7, 0.00929878/step Wall: 37525.7, 0.00929878/step, 18.768 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42734000 1874.1202 10431.9666 6900.4169 98.2127 -81696.9163 737.8144 0.0000 0.0000 24511.7008 -37142.6848 311.4979 -61654.3856 -36955.7846 309.8437 448.7631 469.9641 349308.5907 3.0793 3.7288 PRESSURE: 42734500 72.3337 132.654 189.467 132.654 -531.844 407.14 189.467 407.14 -319.224 GPRESSURE: 42734500 61.6265 295.267 99.4581 210.415 -483.384 464.293 174.017 418.192 -220.794 PRESSAVG: 42734500 58.3188 24.0854 -30.9752 24.0854 3.59655 13.6854 -30.9752 13.6854 20.6545 GPRESSAVG: 42734500 58.8442 22.9946 -30.3526 25.6678 4.15154 12.3638 -30.8031 14.5358 19.7001 TIMING: 42734500 CPU: 37530.4, 0.00931488/step Wall: 37530.4, 0.00931488/step, 18.7992 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42734500 1894.0627 10371.9850 6920.7437 88.0706 -81326.5947 558.8551 0.0000 0.0000 24360.0824 -37132.7951 309.5711 -61492.8776 -36952.9948 309.9609 -259.5781 -214.1837 350808.8043 27.5233 27.5653 WRITING COORDINATES TO DCD FILE AT STEP 42735000 WRITING COORDINATES TO RESTART FILE AT STEP 42735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42735000 -34.8377 -350.962 -158.449 -350.962 54.9969 -509.039 -158.449 -509.039 241.51 GPRESSURE: 42735000 105.161 -374.096 -73.2325 -16.2757 110.066 -559.55 -100.943 -240.761 83.2163 PRESSAVG: 42735000 44.5043 14.8494 -40.6585 14.8494 -99.3291 -20.8069 -40.6585 -20.8069 -9.44796 GPRESSAVG: 42735000 44.2242 14.5549 -41.8116 16.1476 -99.462 -21.4299 -41.1458 -23.2797 -8.19304 TIMING: 42735000 CPU: 37535.1, 0.00934347/step Wall: 37535.1, 0.00934347/step, 18.8556 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42735000 1986.4990 10376.7960 6874.7231 100.5095 -81284.7521 430.2181 0.0000 0.0000 24130.4796 -37385.5268 306.6533 -61516.0064 -37215.4143 308.9974 87.2232 99.4811 350134.5040 -21.4243 -21.1436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42735000 LDB: ============= START OF LOAD BALANCING ============== 37540.3 LDB: ============== END OF LOAD BALANCING =============== 37540.3 LDB: =============== DONE WITH MIGRATION ================ 37540.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37540.7 LDB: Largest compute 3084 load 0.044981 is 13.6% of average load 0.330712 LDB: Average compute 0.011287 is 3.4% of average load 0.330712 LDB: TIME 37540.7 LOAD: AVG 0.330712 MAX 0.357236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37540.7 LOAD: AVG 0.330712 MAX 0.357236 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37540.7 LOAD: AVG 0.330712 MAX 0.348412 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37540.7 LDB: =============== DONE WITH MIGRATION ================ 37540.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42735500 -245.456 -184.95 -145.425 -184.95 -31.6076 177.126 -145.425 177.126 620.278 GPRESSURE: 42735500 -120.337 -68.1863 40.8253 -278.595 -98.2596 -78.119 -338.861 100.018 673.024 PRESSAVG: 42735500 -17.587 -31.4627 -6.6639 -31.4627 69.4117 30.0608 -6.6639 30.0608 17.3221 GPRESSAVG: 42735500 -17.931 -31.9339 -7.38688 -33.6271 70.4087 29.9461 -6.60667 31.6846 17.3888 TIMING: 42735500 CPU: 37539.7, 0.00934184/step Wall: 37539.7, 0.00934184/step, 18.8511 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42735500 1919.2820 10440.4473 6870.7474 101.6689 -81269.1105 478.6657 0.0000 0.0000 24234.8543 -37223.4449 307.9797 -61458.2992 -37045.0357 308.8048 114.4048 151.4757 350392.4244 23.0490 23.2888 PRESSURE: 42736000 -291.923 356.443 -418.876 356.443 202.101 -92.9383 -418.876 -92.9383 -164.402 GPRESSURE: 42736000 -261.333 435.822 -391.415 324.857 149.747 -44.5478 -258.306 -96.9529 -73.8142 PRESSAVG: 42736000 -55.1606 18.6179 -19.6775 18.6179 41.4986 5.55154 -19.6775 5.55154 -9.83137 GPRESSAVG: 42736000 -55.3413 19.4026 -18.527 17.8038 40.9725 4.5988 -19.2241 4.14775 -9.1138 TIMING: 42736000 CPU: 37544.4, 0.00935079/step Wall: 37544.4, 0.00935079/step, 18.8678 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42736000 1908.1236 10426.2335 6898.3908 87.8167 -81839.1793 846.3545 0.0000 0.0000 24269.4983 -37402.7620 308.4199 -61672.2603 -37227.5684 309.0173 -84.7412 -61.8001 350467.6047 -7.8311 -7.8275 PRESSURE: 42736500 -308.865 275.725 42.8596 275.725 218.724 16.0004 42.8596 16.0004 -241.455 GPRESSURE: 42736500 -226.937 225.992 -93.4684 251.975 292.54 66.2283 206.57 78.3564 -354.068 PRESSAVG: 42736500 -49.9149 68.8145 9.17171 68.8145 18.8021 21.2807 9.17171 21.2807 11.5251 GPRESSAVG: 42736500 -50.6744 70.4763 8.84855 69.1676 20.0909 21.3483 8.47489 20.9951 12.224 TIMING: 42736500 CPU: 37549.1, 0.00935959/step Wall: 37549.1, 0.00935958/step, 18.8843 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42736500 1873.4519 10496.8606 6859.4796 90.0941 -81683.3414 601.1323 0.0000 0.0000 24254.3859 -37507.9371 308.2279 -61762.3230 -37323.4919 308.1355 -110.5319 -96.1547 350101.6096 -6.5292 -6.1198 LDB: ============= START OF LOAD BALANCING ============== 37555.3 LDB: ============== END OF LOAD BALANCING =============== 37555.3 LDB: =============== DONE WITH MIGRATION ================ 37555.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37555.7 LDB: Largest compute 454 load 0.044609 is 13.5% of average load 0.329941 LDB: Average compute 0.011256 is 3.4% of average load 0.329941 LDB: TIME 37555.7 LOAD: AVG 0.329941 MAX 0.359066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37555.7 LOAD: AVG 0.329941 MAX 0.359066 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37555.7 LOAD: AVG 0.329941 MAX 0.347484 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37555.7 LDB: =============== DONE WITH MIGRATION ================ 37555.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42737000 12.3866 -279.528 -116.096 -279.528 -394.15 21.2066 -116.096 21.2066 -638.252 GPRESSURE: 42737000 86.6661 -246.119 -93.6115 -59.1856 -449.459 126.57 -164.297 -195.448 -571.934 PRESSAVG: 42737000 -23.4047 44.2798 -48.6225 44.2798 22.782 45.6166 -48.6225 45.6166 -21.8707 GPRESSAVG: 42737000 -24.7862 45.0177 -50.5571 45.722 23.3062 46.7686 -44.7521 44.9798 -22.5009 TIMING: 42737000 CPU: 37553.8, 0.00937928/step Wall: 37553.8, 0.00937928/step, 18.9227 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42737000 1894.1511 10483.3241 6932.8553 92.7147 -81433.3372 476.8314 0.0000 0.0000 24317.6017 -37235.8589 309.0312 -61553.4606 -37059.0995 309.1854 -340.0051 -311.5755 350018.9987 -7.4978 -7.9936 PRESSURE: 42737500 356.106 55.1254 -355.018 55.1254 217.502 240.849 -355.018 240.849 -510.232 GPRESSURE: 42737500 313.444 -51.9444 -366.613 -4.08621 189.116 57.6426 -417.488 -15.4033 -455.137 PRESSAVG: 42737500 -2.2858 25.948 -22.1029 25.948 -31.5503 -23.8706 -22.1029 -23.8706 15.3578 GPRESSAVG: 42737500 -1.89529 24.5165 -23.6892 25.4414 -33.4863 -24.0773 -23.6266 -24.0229 14.3452 TIMING: 42737500 CPU: 37558.4, 0.00924078/step Wall: 37558.4, 0.00924078/step, 18.642 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42737500 1920.0355 10306.5100 6879.8989 95.0415 -81422.0945 578.5266 0.0000 0.0000 24535.0014 -37107.0805 311.7940 -61642.0819 -36922.8603 309.6229 21.1256 15.8081 350792.7708 -6.1594 -7.0121 PRESSURE: 42738000 104.839 315.575 -387.059 315.575 282.5 -46.1797 -387.059 -46.1797 -135.746 GPRESSURE: 42738000 201.236 316.465 -257.019 92.221 264.065 -82.5563 -348.604 49.8928 -158.175 PRESSAVG: 42738000 -2.25755 45.8838 14.3909 45.8838 26.9198 -10.699 14.3909 -10.699 -45.4573 GPRESSAVG: 42738000 -4.60347 47.532 15.8813 44.1222 26.2654 -12.9439 15.553 -12.1285 -44.0568 TIMING: 42738000 CPU: 37563, 0.00926027/step Wall: 37563, 0.00926027/step, 18.68 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42738000 1849.8471 10477.9521 6964.0772 91.6048 -81418.0193 557.0403 0.0000 0.0000 24388.0661 -37089.4317 309.9267 -61477.4978 -36916.0997 310.0259 83.8641 102.3753 349542.3478 -6.9317 -7.4650 PRESSURE: 42738500 388.166 -402.011 -329.376 -402.011 25.1703 78.9411 -329.376 78.9411 195.518 GPRESSURE: 42738500 407.847 -504.008 -341.164 -286.59 156.579 216.278 -465.571 130.308 103.791 PRESSAVG: 42738500 -10.8524 31.4543 -62.467 31.4543 1.79272 -3.21472 -62.467 -3.21472 -23.8979 GPRESSAVG: 42738500 -9.6284 32.1676 -61.2316 29.2917 2.53952 -2.50904 -62.2871 -1.21525 -23.7304 TIMING: 42738500 CPU: 37567.7, 0.00929031/step Wall: 37567.7, 0.00929031/step, 18.7393 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42738500 1894.7473 10372.2299 6935.9836 104.5173 -81938.3894 890.7286 0.0000 0.0000 24412.5528 -37327.6298 310.2379 -61740.1826 -37152.7951 309.4335 202.9512 222.7388 350214.8361 -10.9859 -10.2731 LDB: ============= START OF LOAD BALANCING ============== 37570.1 LDB: ============== END OF LOAD BALANCING =============== 37570.1 LDB: =============== DONE WITH MIGRATION ================ 37570.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37570.5 LDB: Largest compute 454 load 0.040786 is 12.4% of average load 0.329353 LDB: Average compute 0.011227 is 3.4% of average load 0.329353 LDB: TIME 37570.5 LOAD: AVG 0.329353 MAX 0.351304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37570.5 LOAD: AVG 0.329353 MAX 0.351304 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37570.5 LOAD: AVG 0.329353 MAX 0.347265 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37570.5 LDB: =============== DONE WITH MIGRATION ================ 37570.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42739000 -379.337 -61.6707 331.964 -61.6707 -115.98 -2.84272 331.964 -2.84272 -388.414 GPRESSURE: 42739000 -366.214 -71.1309 174.494 126.066 -61.6067 -89.2056 225.065 70.7344 -420.31 PRESSAVG: 42739000 -31.0194 -26.4507 12.4657 -26.4507 7.99541 -37.1764 12.4657 -37.1764 -4.25326 GPRESSAVG: 42739000 -31.3224 -26.7319 12.5077 -26.8248 7.25149 -38.3367 9.44931 -37.9599 -4.4862 TIMING: 42739000 CPU: 37572.4, 0.0093761/step Wall: 37572.4, 0.0093761/step, 18.9111 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42739000 1897.0505 10338.7876 6991.2834 83.0045 -81112.5568 360.2858 0.0000 0.0000 24185.3278 -37256.8172 307.3503 -61442.1450 -37077.9008 308.4970 -294.5770 -282.7103 351352.7714 -9.0924 -9.5190 PRESSURE: 42739500 -196.391 -331.461 29.3717 -331.461 36.8059 200.074 29.3717 200.074 579.714 GPRESSURE: 42739500 -76.589 -191.748 -37.3439 -318.905 76.8744 124.472 65.0973 388.58 461.53 PRESSAVG: 42739500 91.2435 -3.44332 18.3444 -3.44332 -85.9437 9.11382 18.3444 9.11382 -21.9665 GPRESSAVG: 42739500 92.3798 -4.15142 18.5652 -5.79816 -86.4777 10.5224 19.5524 8.59134 -21.7592 TIMING: 42739500 CPU: 37577, 0.0093104/step Wall: 37577, 0.0093104/step, 18.7773 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42739500 1869.6096 10457.3899 6921.5785 86.6684 -81405.3937 625.3988 0.0000 0.0000 24255.4482 -37189.3003 308.2414 -61444.7485 -37003.8788 308.4339 140.0427 153.9386 350638.3959 -5.5555 -5.2857 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 -124.566 27.3388 474.32 27.3388 264.492 -15.395 474.32 -15.395 484.271 GPRESSURE: 42740000 45.4361 -20.6655 379.465 37.1514 164.496 46.8405 245.068 100.155 429.929 PRESSAVG: 42740000 23.234 25.1225 -32.6444 25.1225 -38.1177 21.2232 -32.6444 21.2232 10.1386 GPRESSAVG: 42740000 24.5383 24.6595 -32.8488 24.0357 -39.1897 21.6034 -33.1315 17.8571 8.76899 TIMING: 42740000 CPU: 37581.7, 0.00933074/step Wall: 37581.7, 0.00933074/step, 18.817 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42740000 1919.8959 10417.3033 6921.6634 97.4852 -81638.3860 766.6176 0.0000 0.0000 24387.7658 -37127.6548 309.9229 -61515.4206 -36950.4031 309.2629 208.0659 213.2870 350253.6887 -1.5817 -1.9608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42740000 LDB: ============= START OF LOAD BALANCING ============== 37585.1 LDB: ============== END OF LOAD BALANCING =============== 37585.1 LDB: =============== DONE WITH MIGRATION ================ 37585.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37585.4 LDB: Largest compute 3084 load 0.045825 is 14.0% of average load 0.328458 LDB: Average compute 0.011205 is 3.4% of average load 0.328458 LDB: TIME 37585.4 LOAD: AVG 0.328458 MAX 0.35663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37585.4 LOAD: AVG 0.328458 MAX 0.35663 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37585.4 LOAD: AVG 0.328458 MAX 0.346287 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37585.4 LDB: =============== DONE WITH MIGRATION ================ 37585.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42740500 -478.059 254.541 78.8379 254.541 -1006.55 442.761 78.8379 442.761 -73.6574 GPRESSURE: 42740500 -359.077 345.818 153.056 259.271 -840.796 242.995 184.35 564.615 -227.508 PRESSAVG: 42740500 -16.9758 12.7296 1.58909 12.7296 12.8071 56.4624 1.58909 56.4624 5.84251 GPRESSAVG: 42740500 -16.5995 12.4889 1.98253 13.3822 12.6406 54.9715 2.50096 58.2817 6.04187 TIMING: 42740500 CPU: 37586.3, 0.00934484/step Wall: 37586.3, 0.00934484/step, 18.8441 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42740500 1895.0132 10481.5905 6949.2517 80.3353 -81125.2154 298.9267 0.0000 0.0000 24413.9290 -37006.1690 310.2554 -61420.0980 -36826.4256 310.3498 -519.4213 -475.7938 350437.5448 0.5579 0.6943 PRESSURE: 42741000 -264.616 227.429 -131.955 227.429 -25.3533 -217.666 -131.955 -217.666 -447.687 GPRESSURE: 42741000 -193.948 63.0716 -171.155 84.4526 -166.056 -325.467 7.41608 -153.611 -279.126 PRESSAVG: 42741000 -33.9702 39.7955 -8.39058 39.7955 -5.04049 31.9464 -8.39058 31.9464 -30.599 GPRESSAVG: 42741000 -33.0827 40.3668 -10.2113 37.3734 -3.01045 33.2373 -7.98762 30.386 -29.5249 TIMING: 42741000 CPU: 37591, 0.00925382/step Wall: 37591, 0.00925382/step, 18.6593 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42741000 1887.1960 10412.3997 6941.6489 90.9188 -81622.5841 543.1666 0.0000 0.0000 24381.9963 -37365.2577 309.8496 -61747.2540 -37185.0770 310.8542 -245.8856 -213.0431 349620.1413 -23.2032 -21.8727 PRESSURE: 42741500 -281.598 546.807 378.437 546.807 -488.181 114.865 378.437 114.865 63.9511 GPRESSURE: 42741500 -382.787 527.215 284.373 550.673 -336.72 224.447 138.068 91.3007 153.351 PRESSAVG: 42741500 7.40758 46.1679 -4.84377 46.1679 -1.53968 28.6196 -4.84377 28.6196 3.47893 GPRESSAVG: 42741500 8.66567 45.3617 -6.06306 47.5628 -2.34995 28.6491 -6.72652 26.8485 4.58507 TIMING: 42741500 CPU: 37595.6, 0.00925604/step Wall: 37595.6, 0.00925604/step, 18.6625 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42741500 1880.4091 10375.3336 6921.3552 101.4359 -81477.1880 532.2290 0.0000 0.0000 24295.7817 -37370.6434 308.7540 -61666.4251 -37198.0944 309.3403 -235.2763 -188.7189 350108.2398 3.1156 3.6336 LDB: ============= START OF LOAD BALANCING ============== 37599.9 LDB: ============== END OF LOAD BALANCING =============== 37599.9 LDB: =============== DONE WITH MIGRATION ================ 37599.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37600.3 LDB: Largest compute 3083 load 0.044992 is 13.6% of average load 0.330954 LDB: Average compute 0.011294 is 3.4% of average load 0.330954 LDB: TIME 37600.3 LOAD: AVG 0.330954 MAX 0.365337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37600.3 LOAD: AVG 0.330954 MAX 0.365337 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37600.3 LOAD: AVG 0.330954 MAX 0.34855 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37600.3 LDB: =============== DONE WITH MIGRATION ================ 37600.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42742000 40.2782 128.591 -45.2498 128.591 320.453 -285.693 -45.2498 -285.693 56.6342 GPRESSURE: 42742000 2.46602 51.2657 -103.932 -25.1714 357.859 -175.665 -151.087 -125.319 156.366 PRESSAVG: 42742000 20.199 45.6315 -12.3232 45.6315 -33.8845 50.0012 -12.3232 50.0012 3.94883 GPRESSAVG: 42742000 20.5424 44.7023 -12.6428 46.3265 -33.1864 48.0027 -11.7625 48.7554 4.31338 TIMING: 42742000 CPU: 37600.3, 0.00932372/step Wall: 37600.3, 0.00932372/step, 18.7977 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42742000 1925.5114 10409.0710 6947.6522 95.9586 -81713.4151 638.5100 0.0000 0.0000 24385.7205 -37310.9913 309.8969 -61696.7118 -37136.0346 309.0333 139.1219 172.2304 348508.3677 -3.2456 -2.7769 PRESSURE: 42742500 -88.8705 -167.623 6.43056 -167.623 367.22 -11.4988 6.43056 -11.4988 166.382 GPRESSURE: 42742500 -0.590711 -226.984 15.1806 -38.6777 509.391 -190.448 -61.5839 -73.4831 -4.99639 PRESSAVG: 42742500 -24.5206 -15.5642 -12.0361 -15.5642 1.47353 55.3259 -12.0361 55.3259 -18.0178 GPRESSAVG: 42742500 -25.5388 -13.8486 -12.5699 -15.6821 2.18966 54.1732 -11.2662 57.25 -18.5484 TIMING: 42742500 CPU: 37604.9, 0.00926219/step Wall: 37604.9, 0.00926219/step, 18.6723 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42742500 1916.6218 10271.1875 6935.9162 96.6362 -81543.3628 642.7715 0.0000 0.0000 24293.2565 -37386.9731 308.7219 -61680.2296 -37209.1603 308.6552 148.2436 167.9345 349290.7746 -13.6883 -13.9659 PRESSURE: 42743000 -564.677 60.3469 76.8879 60.3469 -606.96 -423.867 76.8879 -423.867 -55.616 GPRESSURE: 42743000 -472.549 -14.671 5.41868 199.065 -574.572 -452.267 275.018 -371.329 -77.2748 PRESSAVG: 42743000 6.35422 -24.6157 -12.6141 -24.6157 53.4046 -4.7378 -12.6141 -4.7378 -10.0217 GPRESSAVG: 42743000 6.66787 -23.8118 -11.3456 -26.698 52.7874 -6.32163 -12.4878 -6.19464 -9.8092 TIMING: 42743000 CPU: 37609.5, 0.00928673/step Wall: 37609.5, 0.00928673/step, 18.7205 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42743000 1846.0950 10434.3063 6922.4686 100.6259 -81278.7556 570.1631 0.0000 0.0000 24308.0317 -37097.0649 308.9096 -61405.0966 -36923.1869 308.9855 -409.0843 -374.7985 349907.7281 16.5791 16.5487 LDB: ============= START OF LOAD BALANCING ============== 37614.8 LDB: ============== END OF LOAD BALANCING =============== 37614.8 LDB: =============== DONE WITH MIGRATION ================ 37614.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37615.2 LDB: Largest compute 3084 load 0.044622 is 13.5% of average load 0.330274 LDB: Average compute 0.011241 is 3.4% of average load 0.330274 LDB: TIME 37615.2 LOAD: AVG 0.330274 MAX 0.359373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37615.2 LOAD: AVG 0.330274 MAX 0.359373 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37615.2 LOAD: AVG 0.330274 MAX 0.347768 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37615.2 LDB: =============== DONE WITH MIGRATION ================ 37615.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42743500 157.68 161.513 -111.488 161.513 505.169 243.641 -111.488 243.641 75.1323 GPRESSURE: 42743500 258.582 141.686 -99.5333 271.724 383.379 183.222 -89.776 333.008 162.257 PRESSAVG: 42743500 -49.6704 -20.5059 -13.9714 -20.5059 57.4073 -47.2745 -13.9714 -47.2745 13.7405 GPRESSAVG: 42743500 -48.9042 -19.2185 -15.3461 -19.419 58.3528 -46.5025 -13.2713 -47.036 13.6006 TIMING: 42743500 CPU: 37614.2, 0.00936373/step Wall: 37614.2, 0.00936373/step, 18.8744 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42743500 1926.1606 10413.2376 6922.4831 89.1203 -81299.8392 796.7472 0.0000 0.0000 24167.2706 -36984.8198 307.1208 -61152.0904 -36815.0347 310.2424 245.9938 268.0723 350628.1082 7.1592 7.6831 PRESSURE: 42744000 -335.348 -327.389 132.029 -327.389 -91.3624 -245.551 132.029 -245.551 276.888 GPRESSURE: 42744000 -320.696 -257.757 63.2455 -194.069 -104.201 -161.074 18.9879 -151.555 323.854 PRESSAVG: 42744000 8.9833 -54.8212 14.1439 -54.8212 40.8697 -52.9423 14.1439 -52.9423 -6.81383 GPRESSAVG: 42744000 7.04807 -53.174 16.7053 -53.5065 42.1125 -53.4725 13.819 -54.0544 -6.73095 TIMING: 42744000 CPU: 37618.9, 0.00928609/step Wall: 37618.9, 0.00928609/step, 18.7166 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42744000 1916.1097 10384.1147 6910.7370 90.7415 -81134.7133 371.6892 0.0000 0.0000 24367.8539 -37093.4673 309.6699 -61461.3213 -36917.6354 309.6057 -49.9411 -33.6813 349323.1116 14.3464 14.1432 PRESSURE: 42744500 632.504 -472.556 -99.3469 -472.556 17.5473 326.548 -99.3469 326.548 -120.074 GPRESSURE: 42744500 551.11 -175.165 -127.197 -385.244 125.54 401.643 -126.59 210.552 -33.4706 PRESSAVG: 42744500 -16.2788 -56.1279 24.5324 -56.1279 54.7341 -20.2674 24.5324 -20.2674 19.2582 GPRESSAVG: 42744500 -15.0018 -55.947 25.587 -54.9801 55.1493 -20.4987 25.8245 -20.9311 19.4699 TIMING: 42744500 CPU: 37623.5, 0.00926757/step Wall: 37623.5, 0.00926757/step, 18.678 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42744500 1918.0805 10395.5300 6907.6294 87.0391 -81616.4667 748.2347 0.0000 0.0000 24274.1358 -37285.8171 308.4789 -61559.9529 -37110.9054 309.5800 176.6592 214.3932 349794.6631 19.2378 19.8725 LDB: ============= START OF LOAD BALANCING ============== 37629.7 LDB: ============== END OF LOAD BALANCING =============== 37629.7 LDB: =============== DONE WITH MIGRATION ================ 37629.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37630 LDB: Largest compute 454 load 0.045227 is 13.8% of average load 0.328434 LDB: Average compute 0.011221 is 3.4% of average load 0.328434 LDB: TIME 37630 LOAD: AVG 0.328434 MAX 0.350119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37630 LOAD: AVG 0.328434 MAX 0.350119 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37630 LOAD: AVG 0.328434 MAX 0.346112 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37630 LDB: =============== DONE WITH MIGRATION ================ 37630 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42745000 WRITING COORDINATES TO RESTART FILE AT STEP 42745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42745000 112.423 -473.312 292.259 -473.312 198.652 -36.409 292.259 -36.409 108.539 GPRESSURE: 42745000 113.911 -402.152 411.608 -464.654 322.549 65.5945 230.884 -86.105 40.7027 PRESSAVG: 42745000 -8.69567 51.8416 72.4362 51.8416 -40.6879 -7.53587 72.4362 -7.53587 -1.0883 GPRESSAVG: 42745000 -8.08233 52.4606 75.1297 51.5625 -40.7143 -7.46804 72.4978 -9.01246 -0.734213 TIMING: 42745000 CPU: 37628.1, 0.00931236/step Wall: 37628.1, 0.00931236/step, 18.767 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42745000 1959.0050 10508.8912 6908.4892 90.7261 -81764.0674 794.7647 0.0000 0.0000 24384.5935 -37117.5977 309.8826 -61502.1912 -36945.5806 310.0160 139.8713 159.0542 349232.4519 -16.8239 -16.5103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42745000 PRESSURE: 42745500 626.81 -202.189 292.19 -202.189 333.779 156.268 292.19 156.268 -252.33 GPRESSURE: 42745500 554.6 -98.0591 237.081 -79.3047 463.884 243.754 161.752 173.523 -267.798 PRESSAVG: 42745500 -20.5349 -6.18354 57.03 -6.18354 40.857 -31.9795 57.03 -31.9795 16.5633 GPRESSAVG: 42745500 -21.5831 -4.86613 57.77 -7.81993 40.0611 -31.2873 56.8901 -31.0274 16.6036 TIMING: 42745500 CPU: 37632.8, 0.00930502/step Wall: 37632.8, 0.00930502/step, 18.7509 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42745500 1913.6469 10564.3681 6955.3909 84.9259 -81696.7620 795.2357 0.0000 0.0000 24393.5434 -36989.6510 309.9963 -61383.1944 -36807.0114 310.3557 236.0861 250.2288 350067.6985 12.2951 11.6939 PRESSURE: 42746000 48.733 -53.231 84.9656 -53.231 -91.2252 38.6465 84.9656 38.6465 244.99 GPRESSURE: 42746000 11.7977 -50.2752 207.454 -136.898 49.8104 -29.1895 71.0104 -82.5672 189.575 PRESSAVG: 42746000 -35.46 32.9522 -12.8315 32.9522 60.4254 3.3171 -12.8315 3.3171 3.69262 GPRESSAVG: 42746000 -35.5644 31.4843 -11.3676 36.3817 60.1232 2.53757 -13.6226 -0.53129 3.30826 TIMING: 42746000 CPU: 37637.5, 0.00930889/step Wall: 37637.5, 0.00930889/step, 18.7574 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42746000 1922.3360 10404.0862 6923.3785 94.8138 -81456.9828 699.3409 0.0000 0.0000 24497.6063 -36915.4210 311.3188 -61413.0274 -36741.9947 311.0675 67.4991 83.7276 350763.5653 9.5527 9.2890 PRESSURE: 42746500 236.291 219.189 97.0018 219.189 572.016 443.036 97.0018 443.036 -119.302 GPRESSURE: 42746500 213.572 170.463 -26.4663 -27.1661 599.163 287.235 179.72 306.573 -75.9821 PRESSAVG: 42746500 39.846 44.0517 -34.8083 44.0517 -1.67717 -56.7721 -34.8083 -56.7721 -15.6676 GPRESSAVG: 42746500 38.9777 44.0488 -33.5517 43.2227 -2.79977 -56.4812 -32.9494 -54.0555 -14.9932 TIMING: 42746500 CPU: 37642.1, 0.00929483/step Wall: 37642.1, 0.00929483/step, 18.7278 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42746500 1903.9588 10391.9893 6919.1933 99.1014 -81529.5656 801.2890 0.0000 0.0000 24364.8942 -37049.1395 309.6322 -61414.0338 -36877.3194 310.5534 229.6685 245.5842 350294.9150 7.5004 7.0616 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 ============== 37644.9 LDB: Largest compute 1338 load 0.046023 is 14.0% of average load 0.329868 LDB: Average compute 0.011224 is 3.4% of average load 0.329868 LDB: TIME 37644.9 LOAD: AVG 0.329868 MAX 0.353617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37644.9 LOAD: AVG 0.329868 MAX 0.353617 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37644.9 LOAD: AVG 0.329868 MAX 0.34731 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37644.9 LDB: =============== DONE WITH MIGRATION ================ 37645 Info: useSync: 1 useProxySync: 0 PRESSURE: 42747000 51.7459 314.469 68.6806 314.469 335.943 -319.141 68.6806 -319.141 89.8589 GPRESSURE: 42747000 42.3883 112.098 165.16 415.007 332.835 -339.464 -43.5842 -130.245 74.8583 PRESSAVG: 42747000 71.3272 22.7571 36.554 22.7571 -6.53507 37.7206 36.554 37.7206 5.34856 GPRESSAVG: 42747000 71.9226 23.6513 36.4233 23.0865 -6.31555 39.174 35.9925 37.9758 7.58505 TIMING: 42747000 CPU: 37646.8, 0.00930648/step Wall: 37646.8, 0.00930648/step, 18.75 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42747000 1893.2205 10574.4879 6868.3906 92.8720 -81345.6518 562.8240 0.0000 0.0000 24434.6424 -36919.2143 310.5186 -61353.8567 -36749.3364 310.8453 159.1827 150.0273 350107.0340 23.3802 24.3974 PRESSURE: 42747500 -82.9565 220.076 -188.679 220.076 -90.3949 -171.51 -188.679 -171.51 82.4637 GPRESSURE: 42747500 -119.072 311.624 -134.07 47.5785 5.42483 -232.365 -153.375 -66.7964 100.713 PRESSAVG: 42747500 -1.57625 -18.8166 -6.69606 -18.8166 -20.286 -20.596 -6.69606 -20.596 16.2935 GPRESSAVG: 42747500 -1.39973 -18.0913 -10.3554 -20.062 -19.5346 -20.082 -6.22553 -18.3749 17.0493 TIMING: 42747500 CPU: 37651.4, 0.00927251/step Wall: 37651.4, 0.00927251/step, 18.6802 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42747500 1865.2692 10444.9025 6909.4190 92.4650 -81110.6270 556.7909 0.0000 0.0000 24350.1756 -36891.6047 309.4452 -61241.7803 -36720.5001 311.2664 -30.2959 -4.3116 350886.4759 -1.8563 -1.2950 PRESSURE: 42748000 1082.39 43.6834 -201.148 43.6834 599.368 40.2837 -201.148 40.2837 335.538 GPRESSURE: 42748000 1045.85 -24.2944 -65.448 -65.223 578.961 54.8888 -21.2034 -100.364 476.696 PRESSAVG: 42748000 52.2764 0.621883 -32.9567 0.621883 5.72518 -48.9464 -32.9567 -48.9464 6.83625 GPRESSAVG: 42748000 52.1125 1.43378 -33.02 2.22921 4.29491 -50.1266 -36.124 -51.2869 6.03608 TIMING: 42748000 CPU: 37656.1, 0.00931847/step Wall: 37656.1, 0.00931847/step, 18.7715 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42748000 1905.2746 10293.6261 6945.6308 104.5272 -81502.0408 897.9942 0.0000 0.0000 24545.5336 -36809.4542 311.9278 -61354.9878 -36629.3367 310.7792 672.4314 700.5029 349916.9252 21.6126 20.8145 LDB: ============= START OF LOAD BALANCING ============== 37659.4 LDB: ============== END OF LOAD BALANCING =============== 37659.4 LDB: =============== DONE WITH MIGRATION ================ 37659.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37659.8 LDB: Largest compute 3084 load 0.043647 is 13.3% of average load 0.329362 LDB: Average compute 0.011195 is 3.4% of average load 0.329362 LDB: TIME 37659.8 LOAD: AVG 0.329362 MAX 0.353014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37659.8 LOAD: AVG 0.329362 MAX 0.353014 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37659.8 LOAD: AVG 0.329362 MAX 0.347225 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37659.8 LDB: =============== DONE WITH MIGRATION ================ 37659.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42748500 233.413 -181.658 71.9907 -181.658 398.462 59.2983 71.9907 59.2983 -0.254526 GPRESSURE: 42748500 253.879 -201.845 228.845 -194.204 531.679 -172.242 -190.807 191.866 -89.7722 PRESSAVG: 42748500 -55.8477 -4.02797 44.9026 -4.02797 -19.3566 -12.5792 44.9026 -12.5792 24.6988 GPRESSAVG: 42748500 -54.3758 -4.41041 44.4871 -5.25752 -18.3245 -14.1616 44.0369 -10.0561 24.5822 TIMING: 42748500 CPU: 37660.7, 0.00933438/step Wall: 37660.7, 0.00933438/step, 18.8023 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42748500 1927.9314 10435.6347 6900.3562 81.6589 -81280.2741 509.4725 0.0000 0.0000 24564.8686 -36860.3519 312.1735 -61425.2205 -36685.0247 310.6783 210.5401 231.9287 350330.1867 -16.8352 -16.0393 PRESSURE: 42749000 -92.4878 200.193 -82.4871 200.193 31.7138 -159.238 -82.4871 -159.238 -871.711 GPRESSURE: 42749000 -58.7598 168.807 -16.873 46.7443 56.7573 -342.342 -97.137 42.6378 -848.153 PRESSAVG: 42749000 1.25776 -54.2158 -42.369 -54.2158 -21.2067 -23.9838 -42.369 -23.9838 5.76058 GPRESSAVG: 42749000 1.1909 -54.7371 -39.6738 -52.5292 -20.1416 -25.1377 -42.1581 -24.7911 6.89538 TIMING: 42749000 CPU: 37665.4, 0.00926518/step Wall: 37665.4, 0.00926518/step, 18.6616 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42749000 1911.5892 10432.3566 6920.6606 89.9144 -81402.0628 613.5629 0.0000 0.0000 24336.2348 -37097.7443 309.2680 -61433.9792 -36916.5778 309.6900 -310.8282 -283.3851 350795.6946 -4.7295 -4.0184 PRESSURE: 42749500 -403.538 267.892 -92.0192 267.892 11.6848 -181.177 -92.0192 -181.177 541.062 GPRESSURE: 42749500 -368.352 166.882 -207.007 322.503 123.725 -199.39 -86.5143 -47.6279 413.906 PRESSAVG: 42749500 -70.6475 -4.59391 -18.6986 -4.59391 47.6364 -35.3436 -18.6986 -35.3436 7.22233 GPRESSAVG: 42749500 -71.7041 -3.12867 -17.8406 -5.10406 47.6589 -35.7067 -20.5134 -34.6567 6.37316 TIMING: 42749500 CPU: 37670, 0.00927463/step Wall: 37670, 0.00927463/step, 18.6794 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42749500 1935.4421 10376.0060 6913.2134 100.4927 -81152.6965 411.9538 0.0000 0.0000 24577.7132 -36837.8752 312.3368 -61415.5884 -36655.3498 311.0253 49.7359 56.4262 350897.3981 -5.2629 -5.8907 LDB: ============= START OF LOAD BALANCING ============== 37674.3 LDB: ============== END OF LOAD BALANCING =============== 37674.3 LDB: =============== DONE WITH MIGRATION ================ 37674.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37674.7 LDB: Largest compute 3084 load 0.042479 is 12.9% of average load 0.329374 LDB: Average compute 0.011200 is 3.4% of average load 0.329374 LDB: TIME 37674.7 LOAD: AVG 0.329374 MAX 0.356469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37674.7 LOAD: AVG 0.329374 MAX 0.356469 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37674.7 LOAD: AVG 0.329374 MAX 0.347026 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37674.7 LDB: =============== DONE WITH MIGRATION ================ 37674.7 Info: useSync: 1 useProxySync: 0 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 -303.16 -148.793 199.129 -148.793 -503.524 -386.191 199.129 -386.191 -82.6294 GPRESSURE: 42750000 -259.152 -168.659 308.503 -117.29 -357.449 -310.202 65.5241 -419.745 -194.009 PRESSAVG: 42750000 -61.876 50.1495 -5.18745 50.1495 28.4197 30.7935 -5.18745 30.7935 -24.9 GPRESSAVG: 42750000 -60.4459 51.6266 -6.19233 50.5421 30.2582 30.9013 -5.29661 29.5999 -25.0782 TIMING: 42750000 CPU: 37674.7, 0.00936593/step Wall: 37674.7, 0.00936593/step, 18.8619 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42750000 1916.3735 10332.6051 6879.3390 80.6144 -81269.9110 697.9145 0.0000 0.0000 24389.3940 -36973.6706 309.9436 -61363.0646 -36790.0648 310.2797 -296.4377 -270.2032 352868.6170 -19.4521 -18.4220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42750000 PRESSURE: 42750500 -140.75 62.4256 -178.862 62.4256 -347.043 323.367 -178.862 323.367 -316.523 GPRESSURE: 42750500 -207.177 227.253 -149.387 -35.4987 -224.446 381.441 -96.9318 331.307 -341.155 PRESSAVG: 42750500 -53.0426 53.0649 -45.9803 53.0649 45.677 -35.6399 -45.9803 -35.6399 -32.5459 GPRESSAVG: 42750500 -50.4077 52.8065 -46.0555 52.2101 45.5193 -35.1496 -46.6161 -35.7114 -33.733 TIMING: 42750500 CPU: 37679.3, 0.00930009/step Wall: 37679.3, 0.00930009/step, 18.7281 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42750500 1929.7606 10365.4018 6989.1951 88.8668 -81204.1597 544.2673 0.0000 0.0000 24600.8811 -36685.7871 312.6312 -61286.6681 -36503.0131 311.5053 -268.1052 -257.5929 350915.7992 -13.3038 -12.8738 PRESSURE: 42751000 78.4241 489.474 -190.109 489.474 -58.2846 -134.467 -190.109 -134.467 -240.803 GPRESSURE: 42751000 122.777 370.859 -142.676 440.116 51.2835 -31.3961 -162.626 -87.8784 -293.271 PRESSAVG: 42751000 -25.0093 17.7591 -10.9919 17.7591 8.6157 -26.2883 -10.9919 -26.2883 6.4053 GPRESSAVG: 42751000 -26.4667 19.1698 -11.5966 18.6887 9.45746 -28.4954 -10.6678 -26.5095 6.96197 TIMING: 42751000 CPU: 37683.9, 0.00925228/step Wall: 37683.9, 0.00925228/step, 18.6305 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42751000 1880.1886 10349.4792 6973.5375 92.6961 -81166.8062 747.0535 0.0000 0.0000 24394.9425 -36728.9087 310.0141 -61123.8512 -36550.3725 312.2394 -73.5546 -39.7370 351545.2917 -3.3294 -3.3491 LDB: ============= START OF LOAD BALANCING ============== 37689.2 LDB: ============== END OF LOAD BALANCING =============== 37689.2 LDB: =============== DONE WITH MIGRATION ================ 37689.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37689.6 LDB: Largest compute 3083 load 0.046265 is 14.0% of average load 0.329995 LDB: Average compute 0.011227 is 3.4% of average load 0.329995 LDB: TIME 37689.6 LOAD: AVG 0.329995 MAX 0.353234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37689.6 LOAD: AVG 0.329995 MAX 0.353234 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37689.6 LOAD: AVG 0.329995 MAX 0.347847 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37689.6 LDB: =============== DONE WITH MIGRATION ================ 37689.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42751500 -209.701 -285.911 155.608 -285.911 -112.303 -14.3405 155.608 -14.3405 -398.666 GPRESSURE: 42751500 -212.496 -231.754 53.3989 -356.274 -193.631 -71.1297 14.3291 138.747 -291.712 PRESSAVG: 42751500 -68.0664 -10.6023 41.8713 -10.6023 32.3109 -55.2449 41.8713 -55.2449 19.0726 GPRESSAVG: 42751500 -66.6013 -11.5146 42.3963 -9.89814 30.6775 -54.4687 42.4144 -53.4254 17.4111 TIMING: 42751500 CPU: 37688.6, 0.00927082/step Wall: 37688.6, 0.00927082/step, 18.6665 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42751500 1825.6984 10410.9924 6910.3435 92.2720 -81083.2530 503.7542 0.0000 0.0000 24287.2801 -37052.9123 308.6459 -61340.1925 -36870.5909 309.8954 -240.2232 -232.6130 351295.7030 -5.5609 -6.1709 PRESSURE: 42752000 695.064 131.991 -28.63 131.991 -18.1327 29.8901 -28.63 29.8901 415.371 GPRESSURE: 42752000 674.346 54.5535 -18.9106 273.875 -19.4794 -24.4305 -106.232 -106.966 477.107 PRESSAVG: 42752000 -2.94292 -1.17696 -23.7147 -1.17696 18.5819 10.8082 -23.7147 10.8082 16.9115 GPRESSAVG: 42752000 -4.38584 -2.04132 -21.7691 -0.907039 18.6421 10.123 -23.726 11.1661 17.0523 TIMING: 42752000 CPU: 37693.2, 0.00930639/step Wall: 37693.2, 0.00930639/step, 18.7369 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42752000 1834.4515 10382.1533 6974.8405 103.9765 -81035.0857 521.8450 0.0000 0.0000 24304.3203 -36913.4985 308.8625 -61217.8188 -36737.3613 311.1780 364.1006 377.3247 350711.7183 10.8501 10.4362 PRESSURE: 42752500 564.062 -67.9749 -67.3726 -67.9749 264.828 -112.453 -67.3726 -112.453 461.352 GPRESSURE: 42752500 489.263 -80.1594 -187.619 87.1731 443.181 -140.094 -101.879 -167.726 443.902 PRESSAVG: 42752500 21.3056 20.9133 -47.4715 20.9133 15.5891 90.8628 -47.4715 90.8628 34.9673 GPRESSAVG: 42752500 21.2594 19.4258 -46.9214 21.3459 16.4587 90.7718 -47.7338 88.5951 37.5805 TIMING: 42752500 CPU: 37697.9, 0.00925547/step Wall: 37697.9, 0.00925547/step, 18.6331 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42752500 1965.9871 10408.7783 6899.6994 83.0783 -81518.7184 726.1511 0.0000 0.0000 24476.1675 -36958.8568 311.0463 -61435.0242 -36784.2240 311.6617 430.0806 458.7824 350120.7470 23.9540 25.0996 LDB: ============= START OF LOAD BALANCING ============== 37704 LDB: ============== END OF LOAD BALANCING =============== 37704 LDB: =============== DONE WITH MIGRATION ================ 37704 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37704.4 LDB: Largest compute 798 load 0.042484 is 12.9% of average load 0.329738 LDB: Average compute 0.011214 is 3.4% of average load 0.329738 LDB: TIME 37704.4 LOAD: AVG 0.329738 MAX 0.355126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37704.4 LOAD: AVG 0.329738 MAX 0.355126 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37704.4 LOAD: AVG 0.329738 MAX 0.347211 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37704.4 LDB: =============== DONE WITH MIGRATION ================ 37704.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42753000 -314.984 44.6704 -70.7292 44.6704 349.386 197.284 -70.7292 197.284 -293.857 GPRESSURE: 42753000 -324.221 143.37 -61.3032 72.475 193.842 120.619 99.177 317.786 -83.8932 PRESSAVG: 42753000 -33.4841 21.9802 -3.01894 21.9802 19.6083 -25.325 -3.01894 -25.325 27.2408 GPRESSAVG: 42753000 -32.6366 22.1931 -3.32038 21.9625 18.5583 -25.3057 -2.63001 -24.0187 26.9701 TIMING: 42753000 CPU: 37702.5, 0.00928233/step Wall: 37702.5, 0.00928233/step, 18.6858 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42753000 1877.9897 10517.5655 6866.0723 90.9271 -81206.1120 475.8288 0.0000 0.0000 24380.0835 -36997.6451 309.8253 -61377.7286 -36817.5260 309.9111 -86.4849 -71.4240 350445.3041 4.4550 4.2973 PRESSURE: 42753500 358.012 -100.798 20.6666 -100.798 392.765 158.65 20.6666 158.65 303.324 GPRESSURE: 42753500 400.201 -105.326 -128.484 -104.58 345.549 70.0699 -27.5457 58.0322 337.963 PRESSAVG: 42753500 6.8757 5.77255 -52.7791 5.77255 28.7914 57.1575 -52.7791 57.1576 17.1115 GPRESSAVG: 42753500 5.39659 6.52092 -55.0065 7.22395 28.5453 58.3738 -52.6509 58.526 17.8415 TIMING: 42753500 CPU: 37707.2, 0.00931797/step Wall: 37707.2, 0.00931797/step, 18.7563 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42753500 1944.0969 10475.2799 6913.0230 86.0126 -81730.0360 873.5104 0.0000 0.0000 24429.8094 -37008.3037 310.4572 -61438.1132 -36837.6780 310.3106 351.3673 361.2377 350375.9541 17.5929 17.2611 PRESSURE: 42754000 312.459 187.617 -219.968 187.617 1000.76 149.959 -219.968 149.959 441.225 GPRESSURE: 42754000 403.6 106.123 -250.603 232.323 1014.36 24.6754 -241.556 89.2902 295.083 PRESSAVG: 42754000 -1.151 -5.64757 2.02406 -5.64757 -44.6355 26.175 2.02406 26.175 -3.3006 GPRESSAVG: 42754000 -0.456768 -5.04895 4.1571 -6.97271 -45.5465 24.6101 0.153288 26.6198 -4.26761 TIMING: 42754000 CPU: 37711.8, 0.00928919/step Wall: 37711.8, 0.00928919/step, 18.6971 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42754000 1880.3869 10354.8808 6920.5016 86.7774 -81545.7013 745.9038 0.0000 0.0000 24480.3036 -37076.9472 311.0989 -61557.2508 -36900.2428 310.2225 584.8139 571.0150 348458.7854 -16.3624 -16.7570 PRESSURE: 42754500 -34.7862 -188.218 -213.469 -188.218 557.91 540.067 -213.469 540.067 66.4631 GPRESSURE: 42754500 27.2274 -150.014 -267.473 -120.928 596.143 531.086 -8.63673 373.618 38.9784 PRESSAVG: 42754500 17.9068 8.15487 -22.7609 8.15487 38.4376 15.0598 -22.7609 15.0598 -15.398 GPRESSAVG: 42754500 18.3922 8.44582 -20.6702 8.26906 38.1905 14.7486 -20.5245 13.1885 -14.9601 TIMING: 42754500 CPU: 37716.4, 0.00923076/step Wall: 37716.4, 0.00923076/step, 18.5782 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42754500 1886.7959 10504.1180 6969.1109 88.6431 -81407.8400 623.0920 0.0000 0.0000 24427.6326 -36908.4475 310.4295 -61336.0800 -36728.3885 310.3846 196.5289 220.7829 349486.5322 13.6488 13.8742 LDB: ============= START OF LOAD BALANCING ============== 37718.9 LDB: ============== END OF LOAD BALANCING =============== 37718.9 LDB: =============== DONE WITH MIGRATION ================ 37718.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37719.3 LDB: Largest compute 798 load 0.044923 is 13.6% of average load 0.330068 LDB: Average compute 0.011274 is 3.4% of average load 0.330068 LDB: TIME 37719.3 LOAD: AVG 0.330068 MAX 0.355192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37719.3 LOAD: AVG 0.330068 MAX 0.355192 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37719.3 LOAD: AVG 0.330068 MAX 0.347237 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37719.3 LDB: =============== DONE WITH MIGRATION ================ 37719.3 Info: useSync: 1 useProxySync: 0 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 541.251 55.8182 262.01 55.8182 -98.6402 -49.6354 262.01 -49.6354 621.295 GPRESSURE: 42755000 582.32 -30.54 355.556 26.4356 68.4636 58.5096 77.9024 -84.4273 476.885 PRESSAVG: 42755000 33.6449 -34.9209 -29.6142 -34.9209 -34.9065 -5.27096 -29.6142 -5.27096 -2.81398 GPRESSAVG: 42755000 32.7426 -32.5727 -30.932 -34.611 -33.9108 -6.25821 -28.2072 -4.32073 -2.63802 TIMING: 42755000 CPU: 37721.1, 0.0093352/step Wall: 37721.1, 0.00933519/step, 18.7871 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42755000 1951.6910 10427.8299 6898.6495 86.9289 -81240.8780 596.1689 0.0000 0.0000 24437.0591 -36842.5508 310.5493 -61279.6099 -36666.3767 310.1364 354.6355 375.8894 349187.1062 -1.3585 -1.2688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42755000 PRESSURE: 42755500 10.4361 43.6748 23.7945 43.6748 -259.314 -236.422 23.7945 -236.422 -786.544 GPRESSURE: 42755500 -13.3011 -42.7388 -52.2677 78.7548 -220.29 -45.9324 -171.214 -161.89 -750.456 PRESSAVG: 42755500 31.3935 -8.91858 16.5845 -8.91858 -24.079 -21.2018 16.5845 -21.2018 15.5433 GPRESSAVG: 42755500 31.3111 -9.95725 16.262 -8.20763 -25.308 -21.2431 15.0924 -20.3114 15.0011 TIMING: 42755500 CPU: 37725.7, 0.00927578/step Wall: 37725.7, 0.00927578/step, 18.6662 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42755500 1919.6153 10480.3781 6965.0147 99.2475 -81412.5499 576.1418 0.0000 0.0000 24469.1381 -36903.0144 310.9570 -61372.1525 -36729.1727 311.7790 -345.1404 -328.0157 350705.7796 7.6193 7.0014 PRESSURE: 42756000 -351.949 48.7865 15.9531 48.7865 329.993 -181.431 15.9531 -181.431 348.681 GPRESSURE: 42756000 -394.651 165.019 -92.7511 -25.3918 294.859 -162.476 -45.366 -131.143 450.3 PRESSAVG: 42756000 -35.3746 14.6388 -57.9492 14.6388 -13.2818 -58.3594 -57.9492 -58.3594 7.24144 GPRESSAVG: 42756000 -33.9729 13.4994 -60.3481 15.6612 -12.621 -60.1324 -57.8154 -59.5887 8.40743 TIMING: 42756000 CPU: 37730.4, 0.00932174/step Wall: 37730.4, 0.00932174/step, 18.7574 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42756000 1880.5661 10474.9165 6919.7678 94.4373 -81469.5051 609.0427 0.0000 0.0000 24523.7183 -36967.0564 311.6506 -61490.7747 -36779.5498 311.0699 108.9085 116.8360 349225.8601 -13.8050 -12.7288 LDB: ============= START OF LOAD BALANCING ============== 37733.8 LDB: ============== END OF LOAD BALANCING =============== 37733.8 LDB: =============== DONE WITH MIGRATION ================ 37733.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37734.2 LDB: Largest compute 1338 load 0.044718 is 13.5% of average load 0.330620 LDB: Average compute 0.011254 is 3.4% of average load 0.330620 LDB: TIME 37734.2 LOAD: AVG 0.33062 MAX 0.348678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37734.2 LOAD: AVG 0.33062 MAX 0.348678 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37734.2 LOAD: AVG 0.33062 MAX 0.348518 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37734.2 LDB: =============== DONE WITH MIGRATION ================ 37734.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42756500 -53.059 -194.184 -55.3166 -194.184 -901.7 -141.996 -55.3166 -141.996 -273.556 GPRESSURE: 42756500 -16.6961 -314.561 204.987 -240.104 -846.51 -168.777 -191.109 -29.8522 -327.79 PRESSAVG: 42756500 4.79562 -45.2483 7.5371 -45.2483 -40.2402 11.8026 7.5371 11.8026 8.22937 GPRESSAVG: 42756500 2.3544 -43.7159 7.28951 -47.4995 -39.0497 12.4734 4.6983 14.3883 10.7585 TIMING: 42756500 CPU: 37735, 0.00931444/step Wall: 37735, 0.00931444/step, 18.7414 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42756500 1878.5650 10390.8343 6896.1227 100.4024 -80966.1869 462.4940 0.0000 0.0000 24388.0521 -36849.7164 309.9265 -61237.7685 -36667.9411 311.4835 -409.4382 -396.9987 351107.8381 -9.0717 -8.6456 PRESSURE: 42757000 -392.907 37.5807 -107.912 37.5807 402.811 98.5328 -107.912 98.5328 109.321 GPRESSURE: 42757000 -307.334 38.515 -164.075 20.946 379.474 91.6462 98.6792 182.554 123.57 PRESSAVG: 42757000 13.2217 2.83415 -97.0463 2.83415 -21.7266 1.65624 -97.0463 1.65624 -13.8252 GPRESSAVG: 42757000 12.8525 2.77993 -96.4787 4.43919 -22.498 1.167 -95.3357 2.28804 -14.5233 TIMING: 42757000 CPU: 37739.7, 0.00927985/step Wall: 37739.7, 0.00927985/step, 18.6706 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42757000 1932.2370 10286.9008 6948.4681 101.5116 -81497.0935 662.1233 0.0000 0.0000 24630.4017 -36935.4510 313.0063 -61565.8527 -36746.9132 310.9929 39.7417 65.2366 350968.6014 -7.4433 -8.0563 PRESSURE: 42757500 55.2219 265.229 163.834 265.229 -123.368 -95.0529 163.834 -95.0529 -142.057 GPRESSURE: 42757500 6.05367 281.949 33.7451 167.548 19.9637 -274.282 296.726 -207.748 -202.784 PRESSAVG: 42757500 -68.5781 1.46914 28.0029 1.46914 75.7486 -40.1711 28.0029 -40.1711 14.1567 GPRESSAVG: 42757500 -68.641 3.15978 26.5081 0.437057 76.8188 -40.1249 25.6298 -40.0381 11.2414 TIMING: 42757500 CPU: 37744.4, 0.00937926/step Wall: 37744.4, 0.00937926/step, 18.8692 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42757500 1874.0562 10375.7110 6946.2203 88.6289 -81384.7962 653.5749 0.0000 0.0000 24524.7548 -36921.8502 311.6638 -61446.6050 -36739.3254 309.7756 -70.0679 -58.9222 350411.8258 7.1090 6.4730 LDB: ============= START OF LOAD BALANCING ============== 37748.7 LDB: ============== END OF LOAD BALANCING =============== 37748.7 LDB: =============== DONE WITH MIGRATION ================ 37748.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37749.1 LDB: Largest compute 1338 load 0.046434 is 14.1% of average load 0.329473 LDB: Average compute 0.011209 is 3.4% of average load 0.329473 LDB: TIME 37749.1 LOAD: AVG 0.329473 MAX 0.35034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37749.1 LOAD: AVG 0.329473 MAX 0.35034 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37749.1 LOAD: AVG 0.329473 MAX 0.347045 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37749.1 LDB: =============== DONE WITH MIGRATION ================ 37749.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42758000 -76.0598 -47.7959 -77.2911 -47.7959 490.816 31.189 -77.2911 31.189 -134.039 GPRESSURE: 42758000 71.9414 90.8485 39.106 -87.3375 349.138 82.4814 -182.591 63.6929 -91.4678 PRESSAVG: 42758000 -10.7598 49.3118 10.3952 49.3118 61.0006 -20.4881 10.3952 -20.4881 9.55947 GPRESSAVG: 42758000 -10.8867 49.2653 11.7169 48.3003 62.778 -20.6813 11.7152 -19.1886 9.73413 TIMING: 42758000 CPU: 37749, 0.0092566/step Wall: 37749, 0.0092566/step, 18.6212 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42758000 1896.1015 10355.6965 6894.9193 90.1368 -81499.9520 645.6319 0.0000 0.0000 24739.6717 -36877.7943 314.3950 -61617.4659 -36697.6074 310.6510 93.5725 109.8706 349360.6316 19.9334 20.5418 PRESSURE: 42758500 -185.383 62.4925 -211.262 62.4925 -98.8242 -371.078 -211.262 -371.078 -388.633 GPRESSURE: 42758500 -162.295 22.7279 -302.831 -37.2612 -26.9385 -450.286 -267.368 -336.177 -428.981 PRESSAVG: 42758500 -17.1747 -13.4651 63.0028 -13.4651 0.195973 -18.8366 63.0028 -18.8366 18.4979 GPRESSAVG: 42758500 -15.1564 -15.399 61.7439 -12.0075 1.04164 -18.6862 61.7193 -19.0813 18.543 TIMING: 42758500 CPU: 37753.6, 0.0092474/step Wall: 37753.6, 0.0092474/step, 18.6014 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42758500 1902.0799 10410.1263 6911.5499 88.7165 -81539.3062 698.1542 0.0000 0.0000 24406.8001 -37121.8791 310.1648 -61528.6793 -36947.2173 311.0647 -224.2801 -206.0713 349691.6361 0.5064 1.4761 PRESSURE: 42759000 -118.447 68.3861 -113.104 68.3861 322.871 59.6641 -113.104 59.6641 39.5623 GPRESSURE: 42759000 -78.8723 48.9771 -222.33 258.881 189.813 229.867 97.9202 156.322 110.658 PRESSAVG: 42759000 -33.7483 14.5225 -43.3149 14.5225 12.06 -4.55264 -43.3149 -4.55264 -12.5922 GPRESSAVG: 42759000 -32.2301 15.0823 -43.8797 14.135 11.2835 -4.27352 -41.248 -5.03499 -13.1712 TIMING: 42759000 CPU: 37758.3, 0.00935458/step Wall: 37758.3, 0.00935458/step, 18.8157 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42759000 1975.7098 10482.3150 6882.8317 95.2883 -81603.9933 636.8349 0.0000 0.0000 24562.1458 -36968.8680 312.1389 -61531.0137 -36786.6377 309.5686 81.3288 73.8662 349730.1678 -11.4268 -11.3726 LDB: ============= START OF LOAD BALANCING ============== 37763.6 LDB: ============== END OF LOAD BALANCING =============== 37763.6 LDB: =============== DONE WITH MIGRATION ================ 37763.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37763.9 LDB: Largest compute 3083 load 0.052712 is 16.0% of average load 0.329983 LDB: Average compute 0.011218 is 3.4% of average load 0.329983 LDB: TIME 37763.9 LOAD: AVG 0.329983 MAX 0.361012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37763.9 LOAD: AVG 0.329983 MAX 0.361012 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37763.9 LOAD: AVG 0.329983 MAX 0.34709 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37763.9 LDB: =============== DONE WITH MIGRATION ================ 37763.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42759500 285.904 -314.72 173.134 -314.72 242.422 32.9639 173.134 32.9639 348.731 GPRESSURE: 42759500 262.083 -295.854 61.4171 -88.3691 191.867 187.721 151.499 47.1563 453.848 PRESSAVG: 42759500 -10.4511 7.26277 25.9319 7.26277 66.6148 -26.2455 25.9319 -26.2455 9.2044 GPRESSAVG: 42759500 -10.264 5.88386 25.8437 7.63901 64.8069 -26.1968 26.2603 -25.373 9.65341 TIMING: 42759500 CPU: 37763, 0.00932882/step Wall: 37763, 0.00932882/step, 18.7626 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42759500 1852.8505 10416.4776 6955.1072 87.4797 -81302.8407 722.4205 0.0000 0.0000 24473.3789 -36795.1262 311.0109 -61268.5051 -36610.6110 311.1190 292.3525 302.5990 350203.1276 21.7894 21.3987 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 -189.16 248.632 -216.286 248.632 413.978 -479.423 -216.286 -479.423 -898.548 GPRESSURE: 42760000 -183.961 104.657 -125.39 222.054 282.476 -477.484 -291.776 -344.348 -723.069 PRESSAVG: 42760000 3.48879 -27.7385 -38.1619 -27.7385 -40.9534 -60.5252 -38.1619 -60.5252 -21.3304 GPRESSAVG: 42760000 2.85216 -28.993 -40.2609 -27.8729 -40.4057 -58.2394 -36.2261 -63.7804 -20.341 TIMING: 42760000 CPU: 37767.6, 0.0093288/step Wall: 37767.6, 0.0093288/step, 18.7612 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42760000 1895.7963 10480.8384 6939.8601 82.1061 -81116.8540 526.0844 0.0000 0.0000 24515.5007 -36676.6681 311.5462 -61192.1687 -36489.3122 310.8985 -224.5769 -208.1844 351577.4341 -19.5984 -19.2982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42760000 PRESSURE: 42760500 145.817 300.805 -119.206 300.805 -308.353 305.028 -119.206 305.028 519.664 GPRESSURE: 42760500 192.695 286.864 -83.5628 213.835 -216.39 472.367 49.4442 520.32 462.379 PRESSAVG: 42760500 -40.0898 30.5909 -37.0001 30.5909 2.60752 71.4146 -37.0001 71.4146 -5.31276 GPRESSAVG: 42760500 -38.4441 31.5536 -36.7044 30.4173 0.806552 70.719 -38.0713 72.0617 -5.37787 TIMING: 42760500 CPU: 37772.3, 0.00927804/step Wall: 37772.3, 0.00927804/step, 18.6579 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42760500 1906.1915 10335.5846 6909.7269 94.0050 -81546.9594 772.1606 0.0000 0.0000 24513.8950 -37015.3957 311.5258 -61529.2907 -36844.0675 311.1311 119.0426 146.2280 350048.4000 -14.2650 -14.3385 LDB: ============= START OF LOAD BALANCING ============== 37778.5 LDB: ============== END OF LOAD BALANCING =============== 37778.5 LDB: =============== DONE WITH MIGRATION ================ 37778.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37778.8 LDB: Largest compute 1338 load 0.043698 is 13.3% of average load 0.329019 LDB: Average compute 0.011225 is 3.4% of average load 0.329019 LDB: TIME 37778.8 LOAD: AVG 0.329019 MAX 0.353698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37778.8 LOAD: AVG 0.329019 MAX 0.353698 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37778.8 LOAD: AVG 0.329019 MAX 0.34537 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37778.8 LDB: =============== DONE WITH MIGRATION ================ 37778.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42761000 -75.2164 -54.0054 -79.2141 -54.0054 293.723 5.86005 -79.2141 5.86005 -466.021 GPRESSURE: 42761000 -61.5945 -14.1765 -221.64 17.0006 198.483 -88.4208 22.0893 154.257 -338.608 PRESSAVG: 42761000 -23.1175 -5.35232 11.72 -5.35232 27.9858 37.8329 11.72 37.8329 20.3333 GPRESSAVG: 42761000 -23.6889 -4.74959 11.7993 -6.03937 28.6417 36.0465 12.1683 38.5205 19.0533 TIMING: 42761000 CPU: 37776.9, 0.00931882/step Wall: 37776.9, 0.00931882/step, 18.7386 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42761000 1892.9541 10460.3050 6927.4044 89.1473 -81363.4719 607.6102 0.0000 0.0000 24382.4180 -37003.6328 309.8549 -61386.0508 -36829.0318 311.1076 -82.5045 -67.2397 350904.1352 8.4006 8.0020 PRESSURE: 42761500 -44.1392 -224.103 -55.9503 -224.103 227.863 -180.713 -55.9503 -180.713 -302.021 GPRESSURE: 42761500 -128.667 -180.077 -142.801 -12.2431 363.118 -117.115 -131.893 -170.645 -250.885 PRESSAVG: 42761500 -68.6937 6.88645 -46.4687 6.88645 42.2163 -16.0047 -46.4687 -16.0047 -35.0056 GPRESSAVG: 42761500 -67.0216 7.7447 -47.1268 8.20015 41.9387 -16.7998 -46.1883 -15.6098 -34.8596 TIMING: 42761500 CPU: 37781.6, 0.00923925/step Wall: 37781.6, 0.00923925/step, 18.5773 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42761500 1908.7756 10330.5342 6938.6612 88.4461 -81491.5869 744.9318 0.0000 0.0000 24252.9229 -37227.3150 308.2093 -61480.2379 -37047.8019 310.4203 -39.4323 -5.4781 349809.1034 -20.4943 -19.9808 PRESSURE: 42762000 78.7715 25.2362 152.304 25.2362 440.912 -151.312 152.304 -151.312 -108.358 GPRESSURE: 42762000 29.3222 39.8521 202.984 -15.7813 535.641 -299.907 266.218 -61.8048 -64.1315 PRESSAVG: 42762000 -20.959 -24.9009 -29.3619 -24.9009 35.4303 -4.35728 -29.3619 -4.35728 3.53995 GPRESSAVG: 42762000 -20.0814 -24.8817 -27.8892 -26.7364 34.7461 -4.15133 -28.2441 -3.6401 1.92792 TIMING: 42762000 CPU: 37786.2, 0.00930546/step Wall: 37786.2, 0.00930546/step, 18.7091 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42762000 1916.2308 10511.6803 6905.3595 105.1090 -81599.0174 720.3299 0.0000 0.0000 24410.5924 -37029.7154 310.2130 -61440.3078 -36857.3930 309.7684 137.1084 166.9438 349781.3889 6.0038 5.5309 PRESSURE: 42762500 -498.573 13.0062 40.1556 13.0062 -328.835 209.062 40.1556 209.062 -771.939 GPRESSURE: 42762500 -486.977 32.7569 65.6579 131.334 -280.239 47.5859 -82.4099 101.781 -762.563 PRESSAVG: 42762500 -49.936 -21.0024 -55.4888 -21.0024 82.7095 91.5913 -55.4888 91.5913 -24.3691 GPRESSAVG: 42762500 -49.8962 -21.4846 -54.7038 -20.4964 84.2141 91.8075 -54.3738 92.0622 -25.341 TIMING: 42762500 CPU: 37790.8, 0.00928374/step Wall: 37790.8, 0.00928374/step, 18.6642 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42762500 1962.8902 10405.9671 6924.2830 91.6778 -81495.7948 589.1458 0.0000 0.0000 24214.2030 -37307.6279 307.7172 -61521.8309 -37138.6916 309.4736 -533.1155 -509.9266 351138.3544 2.8014 2.9923 LDB: ============= START OF LOAD BALANCING ============== 37793.3 LDB: ============== END OF LOAD BALANCING =============== 37793.3 LDB: =============== DONE WITH MIGRATION ================ 37793.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37793.7 LDB: Largest compute 3083 load 0.044013 is 13.3% of average load 0.329738 LDB: Average compute 0.011219 is 3.4% of average load 0.329738 LDB: TIME 37793.7 LOAD: AVG 0.329738 MAX 0.355892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37793.7 LOAD: AVG 0.329738 MAX 0.355892 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37793.7 LOAD: AVG 0.329738 MAX 0.34714 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37793.7 LDB: =============== DONE WITH MIGRATION ================ 37793.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42763000 172.501 -43.0804 157.093 -43.0804 -511.142 158.99 157.093 158.99 106.711 GPRESSURE: 42763000 189.922 -9.92434 81.3145 -9.91468 -482.486 215.428 84.8996 -26.4977 61.0811 PRESSAVG: 42763000 38.1721 -19.6257 -35.8285 -19.6257 -23.974 22.2405 -35.8285 22.2405 -6.05865 GPRESSAVG: 42763000 37.5269 -21.0552 -37.1751 -18.2932 -20.9067 20.8215 -36.7306 22.7721 -5.86335 TIMING: 42763000 CPU: 37795.5, 0.0093228/step Wall: 37795.5, 0.0093228/step, 18.7414 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42763000 1918.0353 10278.0247 6885.8814 80.0445 -81720.2127 666.6946 0.0000 0.0000 24425.1319 -37466.4002 310.3978 -61891.5321 -37289.7034 309.1120 -77.3101 -77.1610 349368.2395 2.7132 3.5856 PRESSURE: 42763500 -109.108 313.766 -54.2312 313.766 -400.936 491.071 -54.2312 491.071 -3.72241 GPRESSURE: 42763500 -33.4425 161.658 -29.2063 381.511 -434.05 396.058 73.4701 524.032 0.132154 PRESSAVG: 42763500 42.0831 -5.39357 49.0996 -5.39357 -47.6008 20.7447 49.0996 20.7447 8.18377 GPRESSAVG: 42763500 43.7672 -6.48465 50.2071 -7.07002 -48.2663 22.4469 47.8823 20.2159 8.59664 TIMING: 42763500 CPU: 37800.2, 0.00933357/step Wall: 37800.2, 0.00933357/step, 18.7618 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42763500 1930.4582 10563.2084 6971.6201 87.4270 -81752.2669 645.8235 0.0000 0.0000 24289.1267 -37264.6030 308.6694 -61553.7298 -37083.0008 309.2427 -171.2556 -155.7869 348360.6719 0.8887 1.3658 PRESSURE: 42764000 190.738 -109.092 -103.184 -109.092 -43.8754 -39.6183 -103.184 -39.6183 659.663 GPRESSURE: 42764000 396.531 -112.26 -138.29 -204.82 0.569337 24.3512 -98.8885 -249.993 535.959 PRESSAVG: 42764000 47.3784 -17.116 -22.4178 -17.116 -60.8936 29.5198 -22.4178 29.5198 5.71473 GPRESSAVG: 42764000 48.4686 -18.5678 -23.0635 -15.8699 -61.8684 29.1009 -24.1959 29.2831 6.02722 TIMING: 42764000 CPU: 37804.8, 0.00927899/step Wall: 37804.8, 0.00927899/step, 18.6508 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42764000 1884.5490 10486.4209 6923.4042 82.3735 -81586.5369 652.3513 0.0000 0.0000 24562.5800 -36994.8580 312.1445 -61557.4380 -36814.6330 310.5504 268.8418 311.0197 349942.0656 -2.6002 -2.4575 LDB: ============= START OF LOAD BALANCING ============== 37808.2 LDB: ============== END OF LOAD BALANCING =============== 37808.2 LDB: =============== DONE WITH MIGRATION ================ 37808.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37808.6 LDB: Largest compute 3083 load 0.044873 is 13.6% of average load 0.328755 LDB: Average compute 0.011251 is 3.4% of average load 0.328755 LDB: TIME 37808.6 LOAD: AVG 0.328755 MAX 0.35701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37808.6 LOAD: AVG 0.328755 MAX 0.35701 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37808.6 LOAD: AVG 0.328755 MAX 0.34632 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37808.6 LDB: =============== DONE WITH MIGRATION ================ 37808.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42764500 203.24 287.584 -173.74 287.584 205.877 224.232 -173.74 224.232 181.452 GPRESSURE: 42764500 176.279 165.994 -134.988 295.767 100.635 221.427 -176.69 146.642 266.107 PRESSAVG: 42764500 32.0244 13.8505 3.13315 13.8505 1.34202 91.8234 3.13315 91.8234 3.58638 GPRESSAVG: 42764500 31.861 16.7128 1.35092 13.572 2.6292 90.9951 3.26904 90.1938 5.61969 TIMING: 42764500 CPU: 37809.5, 0.00931692/step Wall: 37809.5, 0.00931692/step, 18.7257 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42764500 1864.6257 10330.6242 6896.2518 86.1187 -81461.9000 586.0995 0.0000 0.0000 24331.9962 -37366.1840 309.2142 -61698.1801 -37186.2836 309.6772 196.8564 181.0072 349072.1315 12.3176 13.3700 PRESSURE: 42765000 127.209 306.251 62.9134 306.251 -427.227 104.193 62.9134 104.193 -29.7378 GPRESSURE: 42765000 16.9306 308.606 93.7272 340.213 -380.944 208.558 107.433 117.26 93.6407 PRESSAVG: 42765000 -19.5891 27.3709 7.39381 27.3709 -42.5363 23.6148 7.39381 23.6148 -0.803719 GPRESSAVG: 42765000 -19.412 25.5203 8.01465 27.5842 -41.6558 24.6228 5.4832 24.2932 -1.36407 TIMING: 42765000 CPU: 37814.1, 0.00932091/step Wall: 37814.1, 0.00932091/step, 18.7324 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42765000 1873.5520 10299.9308 6880.2167 91.9822 -81426.3732 575.0383 0.0000 0.0000 24428.0837 -37277.5695 310.4353 -61705.6532 -37102.8267 308.6133 -109.9185 -90.1241 349933.8742 -20.9763 -20.8106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42765000 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: 42765500 7.32812 15.2254 431.477 15.2254 520.192 156.543 431.477 156.543 215.018 GPRESSURE: 42765500 140.839 81.1784 375.647 -40.6675 461.668 109.456 466.906 152.478 205.464 PRESSAVG: 42765500 -70.3975 -22.2357 16.5216 -22.2357 41.0724 83.73 16.5216 83.73 -20.404 GPRESSAVG: 42765500 -67.7331 -21.8637 17.0179 -23.646 38.688 83.5931 16.2188 82.0019 -20.8315 TIMING: 42765500 CPU: 37818.8, 0.00930244/step Wall: 37818.8, 0.00930244/step, 18.694 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42765500 1871.0779 10459.9786 6901.9205 87.2058 -81736.9957 747.1596 0.0000 0.0000 24437.9697 -37231.6837 310.5609 -61669.6533 -37058.3058 309.3972 247.5126 269.3236 349466.4602 -16.5764 -16.6255 LDB: ============= START OF LOAD BALANCING ============== 37823.1 LDB: ============== END OF LOAD BALANCING =============== 37823.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37823.1 LDB: ============= START OF LOAD BALANCING ============== 37823.5 LDB: Largest compute 3083 load 0.043805 is 13.3% of average load 0.329560 LDB: Average compute 0.011246 is 3.4% of average load 0.329560 LDB: TIME 37823.5 LOAD: AVG 0.32956 MAX 0.355626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37823.5 LOAD: AVG 0.32956 MAX 0.355626 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37823.5 LOAD: AVG 0.32956 MAX 0.346885 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37823.5 LDB: =============== DONE WITH MIGRATION ================ 37823.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42766000 -1028.29 34.5183 -87.5506 34.5183 -453.697 -75.809 -87.5506 -75.809 -237.516 GPRESSURE: 42766000 -1058.6 269.396 -18.3646 121.478 -385.23 -137.127 -73.3416 -75.2621 -240.46 PRESSAVG: 42766000 7.55194 10.5797 9.71588 10.5797 -36.2779 23.2647 9.71588 23.2647 23.0661 GPRESSAVG: 42766000 7.245 11.6148 9.38611 9.40521 -36.9552 24.1327 8.36834 22.9088 22.796 TIMING: 42766000 CPU: 37823.4, 0.00931326/step Wall: 37823.4, 0.00931326/step, 18.7145 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42766000 1890.9307 10299.0613 6905.6650 82.1540 -81124.5957 495.5795 0.0000 0.0000 24433.2161 -37017.9890 310.5005 -61451.2051 -36837.8253 309.9414 -573.1690 -561.4301 351750.5020 -1.8866 -2.3047 PRESSURE: 42766500 152.31 140.442 -41.6382 140.442 94.5006 294.339 -41.6382 294.339 60.4684 GPRESSURE: 42766500 263.604 137.07 -74.5401 138.536 84.8667 83.3916 175.723 242.698 90.1562 PRESSAVG: 42766500 -8.56249 -2.55 0.77062 -2.55 -13.0973 35.5919 0.77062 35.5919 11.8218 GPRESSAVG: 42766500 -8.40036 -6.28198 -0.671385 -4.36243 -15.2613 36.4575 2.56163 36.3081 11.652 TIMING: 42766500 CPU: 37828.1, 0.00928153/step Wall: 37828.1, 0.00928153/step, 18.6494 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42766500 1878.1867 10381.6788 6934.5558 86.0468 -81242.5149 625.5509 0.0000 0.0000 24354.5783 -36981.9175 309.5012 -61336.4958 -36809.3286 309.9632 102.4265 146.2089 351716.2553 -3.2793 -4.0032 PRESSURE: 42767000 -163.316 -114.884 353.226 -114.884 101.953 -164.62 353.226 -164.62 -295.543 GPRESSURE: 42767000 -94.5821 -51.5828 142.385 -340.65 8.18178 -72.8219 421.576 -73.8523 -140.719 PRESSAVG: 42767000 -59.8219 9.80373 20.6495 9.80373 55.3772 26.9691 20.6495 26.9691 3.56106 GPRESSAVG: 42767000 -59.4151 9.37846 21.7534 10.6394 54.2893 27.9444 21.6267 27.8053 4.1624 TIMING: 42767000 CPU: 37832.7, 0.00928644/step Wall: 37832.7, 0.00928644/step, 18.658 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42767000 1915.5018 10358.5759 6944.5964 84.5275 -81422.6407 698.4721 0.0000 0.0000 24353.4107 -37067.5562 309.4863 -61420.9669 -36891.4574 310.3910 -118.9685 -75.7063 351522.3523 -0.2946 -0.3212 LDB: ============= START OF LOAD BALANCING ============== 37838 LDB: ============== END OF LOAD BALANCING =============== 37838 LDB: =============== DONE WITH MIGRATION ================ 37838 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37838.4 LDB: Largest compute 3084 load 0.045121 is 13.7% of average load 0.329613 LDB: Average compute 0.011249 is 3.4% of average load 0.329613 LDB: TIME 37838.4 LOAD: AVG 0.329613 MAX 0.356486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37838.4 LOAD: AVG 0.329613 MAX 0.356486 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37838.4 LOAD: AVG 0.329613 MAX 0.347374 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37838.4 LDB: =============== DONE WITH MIGRATION ================ 37838.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42767500 -110.365 -253.059 289.289 -253.059 58.0068 118.545 289.289 118.545 59.901 GPRESSURE: 42767500 -35.1841 -177.133 164.238 -203.694 224.358 -69.7152 320.349 80.4614 -169.271 PRESSAVG: 42767500 -10.0732 31.2546 47.7665 31.2546 11.3275 -12.112 47.7665 -12.112 -16.5047 GPRESSAVG: 42767500 -9.04088 35.4598 48.3296 31.9022 11.6838 -11.8889 45.5958 -13.2557 -18.2941 TIMING: 42767500 CPU: 37837.4, 0.0093295/step Wall: 37837.4, 0.0093295/step, 18.7432 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42767500 1877.9395 10549.1672 6905.8959 84.7140 -81289.1723 619.8176 0.0000 0.0000 24464.8433 -36786.7947 310.9024 -61251.6381 -36610.7151 311.7698 2.5141 6.6341 351283.1351 -5.0835 -5.2171 PRESSURE: 42768000 278.594 -27.2548 248.679 -27.2548 221.559 -63.6022 248.679 -63.6022 604.039 GPRESSURE: 42768000 273.34 13.3611 244.181 -6.63616 260.141 -61.1945 408.877 58.1553 673.824 PRESSAVG: 42768000 2.9886 -19.7457 -5.34674 -19.7457 35.6523 -3.57529 -5.34674 -3.57529 9.43754 GPRESSAVG: 42768000 2.94431 -21.1248 -5.99554 -19.2516 38.1007 -4.22996 -3.68369 -2.59556 9.91151 TIMING: 42768000 CPU: 37842, 0.00924368/step Wall: 37842, 0.00924368/step, 18.5695 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42768000 1920.8357 10433.9973 6902.1583 83.8397 -81377.4648 669.6645 0.0000 0.0000 24609.1072 -36757.8622 312.7357 -61366.9694 -36572.5037 312.1520 368.0640 402.4350 350023.2290 16.0262 16.9855 PRESSURE: 42768500 37.7685 188.064 -177.246 188.064 -180.491 132.803 -177.246 132.803 -198.028 GPRESSURE: 42768500 -67.3549 304.896 -70.573 23.8687 -195.493 113.116 -267.768 -100.002 -41.7165 PRESSAVG: 42768500 -18.6782 2.50559 10.1061 2.50559 -31.923 -1.93157 10.1061 -1.93157 -3.9408 GPRESSAVG: 42768500 -18.5301 1.54367 9.2302 3.49799 -31.694 -1.10362 11.5354 -3.63496 -4.54256 TIMING: 42768500 CPU: 37846.6, 0.0092458/step Wall: 37846.6, 0.0092458/step, 18.5725 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42768500 1888.9195 10469.6341 6924.9664 99.7262 -81045.7460 453.6718 0.0000 0.0000 24268.8120 -36940.0160 308.4112 -61208.8280 -36770.8302 310.7213 -113.5834 -101.5214 350799.8210 -18.1807 -18.2556 LDB: ============= START OF LOAD BALANCING ============== 37852.8 LDB: ============== END OF LOAD BALANCING =============== 37852.8 LDB: =============== DONE WITH MIGRATION ================ 37852.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37853.2 LDB: Largest compute 1338 load 0.044368 is 13.5% of average load 0.329691 LDB: Average compute 0.011238 is 3.4% of average load 0.329691 LDB: TIME 37853.2 LOAD: AVG 0.329691 MAX 0.352492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37853.2 LOAD: AVG 0.329691 MAX 0.352492 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37853.2 LOAD: AVG 0.329691 MAX 0.347601 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37853.2 LDB: =============== DONE WITH MIGRATION ================ 37853.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42769000 222.137 -163.167 -51.7888 -163.167 -4.94481 -177.99 -51.7888 -177.99 -387.245 GPRESSURE: 42769000 170.209 -220.84 -187.411 -124.579 35.248 -289.35 46.7852 -233.886 -308.614 PRESSAVG: 42769000 -18.3515 -6.08679 12.9641 -6.08679 6.31336 -29.0695 12.9641 -29.0695 1.07303 GPRESSAVG: 42769000 -17.6534 -7.65359 14.3916 -6.14476 5.25643 -29.0443 10.4001 -30.3197 0.358878 TIMING: 42769000 CPU: 37851.3, 0.0092846/step Wall: 37851.3, 0.0092846/step, 18.6492 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42769000 1945.0300 10409.4615 6876.9805 103.2231 -81227.1971 502.3404 0.0000 0.0000 24371.7940 -37018.3675 309.7199 -61390.1615 -36845.7000 310.7462 -56.6843 -34.3857 351880.6652 -3.6550 -4.0127 PRESSURE: 42769500 -253.371 -162.51 327.996 -162.51 -313.68 238.331 327.996 238.331 -845.815 GPRESSURE: 42769500 -339.369 -285.126 202.484 -62.0084 -163.908 211.666 170.667 28.7615 -886.214 PRESSAVG: 42769500 -17.4783 -68.4851 36.8458 -68.4851 33.9112 -30.4903 36.8458 -30.4903 -14.8999 GPRESSAVG: 42769500 -16.555 -69.2644 36.2887 -69.1653 33.0837 -31.4303 36.812 -30.7572 -14.0695 TIMING: 42769500 CPU: 37855.9, 0.0092489/step Wall: 37855.9, 0.0092489/step, 18.5762 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42769500 1934.6788 10584.3569 6865.9906 93.0841 -81485.9679 592.3376 0.0000 0.0000 24227.9725 -37187.5473 307.8922 -61415.5198 -37012.1557 310.2621 -470.9554 -463.1635 350959.9179 0.5110 0.8197 WRITING COORDINATES TO DCD FILE AT STEP 42770000 WRITING COORDINATES TO RESTART FILE AT STEP 42770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42770000 -331.347 -95.9785 269.397 -95.9785 -367.243 -11.5418 269.397 -11.5418 -244.185 GPRESSURE: 42770000 -64.7542 29.3264 126.912 -144.824 -364.156 66.2394 354.058 145.261 -394.754 PRESSAVG: 42770000 -28.965 -56.7633 -15.9779 -56.7633 70.8131 21.8279 -15.9779 21.8279 -17.9723 GPRESSAVG: 42770000 -30.78 -57.5955 -15.7877 -59.0897 71.0144 20.8354 -13.9328 21.7432 -18.1021 TIMING: 42770000 CPU: 37860.5, 0.00928748/step Wall: 37860.5, 0.00928748/step, 18.6523 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42770000 1901.5938 10343.4437 6903.1991 93.8306 -81389.2213 439.1983 0.0000 0.0000 24646.2830 -37061.6729 313.2082 -61707.9559 -36878.7564 310.0826 -314.2582 -274.5550 351257.5110 7.9586 7.3774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42770000 WRITING VELOCITIES TO RESTART FILE AT STEP 42770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42770500 142.86 -414.683 164.883 -414.683 -289.908 165.066 164.883 165.066 -57.4847 GPRESSURE: 42770500 160.927 -358.212 208.394 -230.614 -115.074 216.203 48.6462 76.7613 -181.255 PRESSAVG: 42770500 -26.737 4.19052 -38.9382 4.19052 -14.9047 -20.3486 -38.9382 -20.3486 -1.53815 GPRESSAVG: 42770500 -26.8457 3.43094 -36.7449 2.31419 -15.525 -20.342 -38.6239 -19.9671 -3.128 TIMING: 42770500 CPU: 37865.2, 0.00934326/step Wall: 37865.2, 0.00934326/step, 18.7631 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42770500 1935.5862 10394.7992 6900.9517 93.1285 -81600.8031 680.8108 0.0000 0.0000 24500.9566 -37094.5701 311.3613 -61595.5267 -36919.7574 310.4985 -68.1775 -45.1341 349577.2486 -14.3933 -15.1663 LDB: ============= START OF LOAD BALANCING ============== 37867.7 LDB: ============== END OF LOAD BALANCING =============== 37867.7 LDB: =============== DONE WITH MIGRATION ================ 37867.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37868.1 LDB: Largest compute 3083 load 0.041919 is 12.7% of average load 0.329375 LDB: Average compute 0.011250 is 3.4% of average load 0.329375 LDB: TIME 37868.1 LOAD: AVG 0.329375 MAX 0.353005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37868.1 LOAD: AVG 0.329375 MAX 0.353005 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37868.1 LOAD: AVG 0.329375 MAX 0.347159 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37868.1 LDB: =============== DONE WITH MIGRATION ================ 37868.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42771000 247.69 -128.125 -28.7232 -128.125 -98.7172 -114.31 -28.7232 -114.31 -189.282 GPRESSURE: 42771000 252.489 -225.223 -85.1111 -13.4386 -115.045 -128.758 54.4091 -111.627 -153.222 PRESSAVG: 42771000 61.6234 -37.4449 22.0363 -37.4449 -59.7709 -2.62961 22.0363 -2.62961 -28.3932 GPRESSAVG: 42771000 61.0968 -38.0325 19.622 -38.7962 -59.173 -2.33125 22.9588 -2.64134 -28.5897 TIMING: 42771000 CPU: 37869.9, 0.00926789/step Wall: 37869.9, 0.00926789/step, 18.6104 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42771000 1935.5403 10435.3426 6881.0850 84.8618 -81494.0599 583.6859 0.0000 0.0000 24473.2920 -37100.2522 311.0098 -61573.5442 -36920.4591 310.7514 -13.4366 -5.2591 350134.6343 -8.8469 -8.8886 PRESSURE: 42771500 477.167 161.946 -104.21 161.946 238.637 -198.914 -104.21 -198.914 727.101 GPRESSURE: 42771500 551.834 321.331 -55.8176 42.8154 275.771 -294.705 -47.5457 -302.139 665.496 PRESSAVG: 42771500 12.6418 -3.20459 19.0479 -3.20459 52.9676 -52.1938 19.0479 -52.1938 5.07646 GPRESSAVG: 42771500 13.823 -3.71151 20.4919 -0.955604 53.5675 -50.7337 18.8119 -52 4.31882 TIMING: 42771500 CPU: 37874.5, 0.00927453/step Wall: 37874.5, 0.00927453/step, 18.6225 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42771500 1833.2835 10402.2365 6895.5874 91.5568 -81404.6233 577.7197 0.0000 0.0000 24370.6016 -37233.6377 309.7048 -61604.2393 -37062.9440 309.3336 480.9685 497.7003 348925.8907 23.5620 23.9031 PRESSURE: 42772000 -71.7933 -417.111 8.62577 -417.111 -361.493 -76.5085 8.62577 -76.5085 236.96 GPRESSURE: 42772000 120.307 -362.691 -97.1786 -420.401 -342.493 -78.2904 -72.8254 55.157 162.056 PRESSAVG: 42772000 24.5869 -28.1024 -37.6117 -28.1024 -63.4453 46.824 -37.6117 46.824 6.68514 GPRESSAVG: 42772000 23.7274 -29.8297 -36.2809 -27.4263 -61.3418 49.285 -39.2607 45.7219 6.03934 TIMING: 42772000 CPU: 37879.1, 0.00922535/step Wall: 37879.1, 0.00922535/step, 18.5224 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42772000 1939.5420 10315.5057 6884.3500 84.1422 -81458.5220 639.7374 0.0000 0.0000 24431.8954 -37163.3492 310.4837 -61595.2446 -36992.4261 309.9045 -65.4423 -20.0432 350586.9787 -10.7244 -10.5250 LDB: ============= START OF LOAD BALANCING ============== 37882.5 LDB: ============== END OF LOAD BALANCING =============== 37882.5 LDB: =============== DONE WITH MIGRATION ================ 37882.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37882.9 LDB: Largest compute 454 load 0.044521 is 13.5% of average load 0.329811 LDB: Average compute 0.011237 is 3.4% of average load 0.329811 LDB: TIME 37882.9 LOAD: AVG 0.329811 MAX 0.358087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37882.9 LOAD: AVG 0.329811 MAX 0.358087 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37882.9 LOAD: AVG 0.329811 MAX 0.34737 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37882.9 LDB: =============== DONE WITH MIGRATION ================ 37882.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42772500 155.921 -560.588 -111.487 -560.588 151.942 -10.1406 -111.487 -10.1406 283.127 GPRESSURE: 42772500 151.872 -724.574 -135.935 -172.681 232.818 -3.56622 60.6995 121.155 222.596 PRESSAVG: 42772500 -5.97377 2.83829 -47.6747 2.83829 -1.83395 16.5506 -47.6747 16.5506 -12.8083 GPRESSAVG: 42772500 -9.08458 4.03786 -48.2107 4.20504 -2.88128 15.8713 -47.3779 16.9131 -11.8232 TIMING: 42772500 CPU: 37883.7, 0.00927532/step Wall: 37883.7, 0.00927532/step, 18.6215 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42772500 1880.0269 10540.4757 6956.9641 96.5785 -81669.8310 692.0014 0.0000 0.0000 24298.7466 -37205.0378 308.7916 -61503.7844 -37033.8861 310.2912 196.9966 202.4286 350085.3588 -6.8720 -7.9297 PRESSURE: 42773000 -212.996 -39.6325 94.5091 -39.6325 -116.55 -201.612 94.5091 -201.612 229.277 GPRESSURE: 42773000 -112.632 -132.144 199.053 141.125 -63.0114 -194.351 -35.91 -246.047 178.506 PRESSAVG: 42773000 5.76334 -4.12635 13.5508 -4.12635 42.9502 0.065227 13.5508 0.065227 24.8039 GPRESSAVG: 42773000 6.97812 -3.93138 13.2008 -3.4768 43.5997 0.241879 14.3905 1.10509 24.6271 TIMING: 42773000 CPU: 37888.4, 0.00926466/step Wall: 37888.4, 0.00926466/step, 18.5988 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42773000 1965.4399 10362.8220 6893.8285 90.3173 -81933.3457 880.2345 0.0000 0.0000 24506.9255 -37233.7780 311.4372 -61740.7035 -37053.7639 310.4858 -33.4233 0.9543 350450.2095 24.5058 25.0683 PRESSURE: 42773500 165.435 -71.9899 575.119 -71.9899 415.18 -83.4762 575.119 -83.4762 44.8453 GPRESSURE: 42773500 -37.8852 -283.914 708.442 -69.2055 576.168 -105.209 382.539 43.4191 121.838 PRESSAVG: 42773500 1.05457 -34.6821 71.3889 -34.6821 18.7038 -4.91169 71.3889 -4.91169 6.37825 GPRESSAVG: 42773500 -0.635057 -34.8223 72.5263 -34.7151 17.7815 -5.01647 69.186 -6.56855 7.62352 TIMING: 42773500 CPU: 37893, 0.00927526/step Wall: 37893, 0.00927526/step, 18.6188 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42773500 1899.4665 10350.8917 6900.9027 91.3370 -81547.9622 565.1631 0.0000 0.0000 24400.3437 -37339.8576 310.0827 -61740.2013 -37158.3146 309.5014 208.4866 220.0402 350087.8610 8.7122 8.2566 LDB: ============= START OF LOAD BALANCING ============== 37897.3 LDB: ============== END OF LOAD BALANCING =============== 37897.3 LDB: =============== DONE WITH MIGRATION ================ 37897.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37897.7 LDB: Largest compute 3083 load 0.041325 is 12.5% of average load 0.329582 LDB: Average compute 0.011209 is 3.4% of average load 0.329582 LDB: TIME 37897.7 LOAD: AVG 0.329582 MAX 0.349229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37897.7 LOAD: AVG 0.329582 MAX 0.349229 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37897.7 LOAD: AVG 0.329582 MAX 0.34672 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37897.7 LDB: =============== DONE WITH MIGRATION ================ 37897.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42774000 -699.995 -43.194 32.9371 -43.194 -105.159 68.8745 32.9371 68.8745 365.225 GPRESSURE: 42774000 -574.594 -10.4686 -38.3297 104.329 -197.139 93.2196 -86.7348 64.6642 348.105 PRESSAVG: 42774000 -20.0692 24.5684 -7.51725 24.5684 10.4561 9.73737 -7.51725 9.73737 1.49323 GPRESSAVG: 42774000 -19.1442 24.5412 -6.64446 25.271 9.98935 8.88059 -8.94385 8.99506 0.786027 TIMING: 42774000 CPU: 37897.6, 0.00920813/step Wall: 37897.6, 0.00920814/step, 18.4828 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42774000 1904.2030 10346.1365 6891.3313 86.7617 -81381.4241 480.8512 0.0000 0.0000 24457.3891 -37214.7513 310.8077 -61672.1404 -37034.2711 308.8573 -146.6430 -141.2094 350920.4992 -2.7066 -2.7896 PRESSURE: 42774500 31.0287 -39.8952 351.509 -39.8952 -200.256 252.94 351.509 252.94 539.289 GPRESSURE: 42774500 41.7629 80.5215 316.071 -111.737 -92.887 73.0372 438.214 150.393 496.296 PRESSAVG: 42774500 -26.2898 5.45664 63.6262 5.45664 -1.56164 17.03 63.6262 17.03 -0.194358 GPRESSAVG: 42774500 -26.4066 4.95085 64.9439 4.85627 -2.11629 17.646 64.841 16.7927 1.42082 TIMING: 42774500 CPU: 37902.2, 0.00921359/step Wall: 37902.2, 0.00921359/step, 18.4924 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42774500 1854.7893 10546.2439 6840.5712 90.5570 -81507.3727 790.8940 0.0000 0.0000 24371.6888 -37012.6285 309.7186 -61384.3173 -36840.7403 310.2459 123.3540 148.3908 350050.1452 -9.3486 -9.0340 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 21.4795 362.492 -11.6883 362.492 132.211 62.5028 -11.6883 62.5028 161.663 GPRESSURE: 42775000 90.3629 395.015 111.091 234.727 83.513 58.534 -177.695 51.4755 229.274 PRESSAVG: 42775000 -36.0101 46.4305 52.7866 46.4305 50.8076 33.8774 52.7866 33.8774 24.7866 GPRESSAVG: 42775000 -34.9986 44.8297 51.4298 47.3678 50.1356 32.7395 53.143 33.9249 25.0126 TIMING: 42775000 CPU: 37906.8, 0.00923798/step Wall: 37906.8, 0.00923798/step, 18.5401 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42775000 1882.5023 10395.0019 6884.0015 86.2888 -81610.0915 731.9979 0.0000 0.0000 24484.9666 -37145.3326 311.1581 -61630.2992 -36985.8657 310.3602 105.1179 134.3833 349520.7937 13.1947 13.3832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42775000 LDB: ============= START OF LOAD BALANCING ============== 37912.1 LDB: ============== END OF LOAD BALANCING =============== 37912.1 LDB: =============== DONE WITH MIGRATION ================ 37912.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37912.4 LDB: Largest compute 3084 load 0.045534 is 13.7% of average load 0.331502 LDB: Average compute 0.011292 is 3.4% of average load 0.331502 LDB: TIME 37912.4 LOAD: AVG 0.331502 MAX 0.351555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37912.4 LOAD: AVG 0.331502 MAX 0.351555 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37912.4 LOAD: AVG 0.331502 MAX 0.349083 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37912.5 LDB: =============== DONE WITH MIGRATION ================ 37912.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42775500 -111.326 147.658 41.887 147.658 -335.895 -496.819 41.887 -496.819 96.1575 GPRESSURE: 42775500 -36.9603 66.6711 269.827 198.109 -391.928 -558.912 60.8611 -487.896 119.758 PRESSAVG: 42775500 -23.2403 21.4178 41.7021 21.4178 40.9154 -34.8238 41.7021 -34.8238 0.303124 GPRESSAVG: 42775500 -21.9734 22.2281 43.9077 21.3604 40.9791 -33.2433 41.0706 -36.726 -0.51051 TIMING: 42775500 CPU: 37911.5, 0.00925564/step Wall: 37911.5, 0.00925564/step, 18.5743 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42775500 1845.7417 10507.7601 6895.6501 86.9730 -81739.8315 563.8274 0.0000 0.0000 24426.2315 -37413.6478 310.4117 -61839.8793 -37229.3002 309.8846 -117.0214 -103.0434 349318.0395 5.9927 6.1651 PRESSURE: 42776000 77.4881 -416.849 57.4793 -416.849 222.954 -22.8918 57.4793 -22.8918 178.015 GPRESSURE: 42776000 -59.1211 -307.32 -13.2308 -452.725 433.97 -0.490202 74.8576 -242.235 197.24 PRESSAVG: 42776000 10.3685 -9.69587 1.69708 -9.69587 21.085 0.39254 1.69708 0.39254 -17.8861 GPRESSAVG: 42776000 10.6317 -9.57741 1.08669 -7.26827 20.9805 -0.223012 0.759599 1.20195 -16.4797 TIMING: 42776000 CPU: 37916.1, 0.00923889/step Wall: 37916.1, 0.00923889/step, 18.5394 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42776000 1916.4552 10430.0901 6859.1299 88.1936 -81918.4228 820.5918 0.0000 0.0000 24428.4910 -37375.4711 310.4404 -61803.9621 -37194.1444 309.8211 159.4860 190.6964 349411.4307 4.5225 5.0442 PRESSURE: 42776500 -64.7132 49.6791 143.487 49.6791 -413.651 97.1397 143.487 97.1397 259.633 GPRESSURE: 42776500 -32.367 -222.165 -46.6728 138.375 -294.734 -8.04711 86.0351 23.0718 127.53 PRESSAVG: 42776500 36.9041 21.417 42.0514 21.417 -13.5188 -51.6255 42.0514 -51.6255 -5.64962 GPRESSAVG: 42776500 36.7844 23.1241 42.7669 20.5073 -14.2829 -51.5319 40.8019 -53.555 -5.06811 TIMING: 42776500 CPU: 37920.7, 0.00930693/step Wall: 37920.7, 0.00930693/step, 18.6746 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42776500 1991.7641 10350.4581 6895.6076 102.9219 -81643.9292 709.6379 0.0000 0.0000 24526.8260 -37066.7135 311.6901 -61593.5395 -36879.1284 309.7319 -72.9106 -66.5237 350373.2825 5.9119 5.8111 LDB: ============= START OF LOAD BALANCING ============== 37926.9 LDB: ============== END OF LOAD BALANCING =============== 37926.9 LDB: =============== DONE WITH MIGRATION ================ 37926.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37927.3 LDB: Largest compute 3083 load 0.044429 is 13.5% of average load 0.330086 LDB: Average compute 0.011252 is 3.4% of average load 0.330086 LDB: TIME 37927.3 LOAD: AVG 0.330086 MAX 0.348862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37927.3 LOAD: AVG 0.330086 MAX 0.348862 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37927.3 LOAD: AVG 0.330086 MAX 0.347831 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37927.3 LDB: =============== DONE WITH MIGRATION ================ 37927.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42777000 -462.982 207.844 57.5501 207.844 -634.564 -204.751 57.5501 -204.751 -212.977 GPRESSURE: 42777000 -384.756 30.1515 -30.2539 236.349 -548.932 -138.727 103.012 -292.917 -291.335 PRESSAVG: 42777000 93.4781 49.9951 22.1393 49.9951 -46.1667 16.514 22.1393 16.514 -13.3056 GPRESSAVG: 42777000 93.2319 49.9756 22.0872 50.377 -46.5762 15.4184 22.8105 15.7106 -13.8217 TIMING: 42777000 CPU: 37925.4, 0.00924936/step Wall: 37925.4, 0.00924936/step, 18.5578 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42777000 2001.1945 10270.2565 6869.0349 83.5045 -81296.4486 388.1425 0.0000 0.0000 24490.6778 -37193.6378 311.2307 -61684.3156 -37013.3183 310.1113 -436.8408 -408.3411 351390.0437 11.3353 10.9447 PRESSURE: 42777500 371.162 251.219 284.948 251.219 200.688 -98.2948 284.948 -98.2948 -291.753 GPRESSURE: 42777500 446.838 178.085 304.286 183.814 67.9205 9.28537 238.701 -54.7921 -257.008 PRESSAVG: 42777500 50.5394 2.59214 5.79828 2.59214 -23.6137 -29.9881 5.79828 -29.9881 6.83623 GPRESSAVG: 42777500 51.0587 2.20947 6.79877 2.07713 -23.0031 -29.3025 5.30643 -29.0525 6.23883 TIMING: 42777500 CPU: 37930, 0.0092542/step Wall: 37930, 0.0092542/step, 18.5662 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42777500 1857.8072 10465.9819 6889.7103 106.3421 -81433.0915 644.6712 0.0000 0.0000 24235.7017 -37232.8770 307.9905 -61468.5787 -37045.9740 310.2146 93.3658 85.9169 350901.2390 11.2540 11.4315 PRESSURE: 42778000 -246.822 189.856 112.427 189.856 -716.198 28.8463 112.427 28.8463 30.7172 GPRESSURE: 42778000 -257.195 -19.9048 83.9351 233.813 -550.22 -72.2037 1.96778 174.797 -93.423 PRESSAVG: 42778000 16.4187 30.3623 -26.3435 30.3623 -12.7703 8.35409 -26.3435 8.35409 5.30527 GPRESSAVG: 42778000 17.5676 28.3643 -26.3587 31.8444 -13.7869 7.85236 -25.9643 6.54161 5.16983 TIMING: 42778000 CPU: 37934.6, 0.00922924/step Wall: 37934.6, 0.00922924/step, 18.5149 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42778000 1885.8062 10314.4369 6854.8434 94.1561 -81317.8644 638.9743 0.0000 0.0000 24246.5504 -37283.0971 308.1283 -61529.6475 -37104.5138 309.6120 -310.7676 -300.2792 351453.5544 2.9846 2.9835 PRESSURE: 42778500 -1274.15 47.3954 150.149 47.3954 -165.08 -36.2532 150.149 -36.2532 -592.369 GPRESSURE: 42778500 -1044.02 36.4814 191.535 49.3129 -386.215 -228.492 167.693 -35.6216 -539.37 PRESSAVG: 42778500 73.663 7.66664 33.4452 7.66664 -28.7906 -5.35087 33.4452 -5.35087 1.3836 GPRESSAVG: 42778500 72.9579 9.6139 31.4348 7.96205 -28.7947 -4.09442 33.0115 -4.60598 2.85836 TIMING: 42778500 CPU: 37939.3, 0.00934992/step Wall: 37939.3, 0.00934992/step, 18.7557 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42778500 1923.7211 10442.0935 6830.9305 72.7181 -81476.7383 474.0819 0.0000 0.0000 24536.1233 -37197.0698 311.8082 -61733.1931 -37020.7600 308.8739 -677.1994 -656.5354 350857.2739 15.4187 15.6739 LDB: ============= START OF LOAD BALANCING ============== 37941.7 LDB: ============== END OF LOAD BALANCING =============== 37941.7 LDB: =============== DONE WITH MIGRATION ================ 37941.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37942.1 LDB: Largest compute 216 load 0.041845 is 12.6% of average load 0.330961 LDB: Average compute 0.011255 is 3.4% of average load 0.330961 LDB: TIME 37942.1 LOAD: AVG 0.330961 MAX 0.357228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37942.1 LOAD: AVG 0.330961 MAX 0.357228 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37942.1 LOAD: AVG 0.330961 MAX 0.348683 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37942.1 LDB: =============== DONE WITH MIGRATION ================ 37942.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42779000 -152.183 -319.796 -359.651 -319.796 -151.179 -9.81343 -359.651 -9.81343 130.015 GPRESSURE: 42779000 -21.8723 -331.289 -286.8 -353.649 -134.614 -174.052 -383.91 153.484 30.3495 PRESSAVG: 42779000 -5.58138 66.0707 74.3305 66.0707 -19.6809 -3.52499 74.3305 -3.52499 26.9636 GPRESSAVG: 42779000 -4.80604 65.4774 72.9574 65.8578 -18.403 -4.2482 74.0648 -1.69995 26.0654 TIMING: 42779000 CPU: 37943.9, 0.00930403/step Wall: 37943.9, 0.00930403/step, 18.6623 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42779000 1920.8894 10316.6734 6813.5371 94.3152 -81379.0043 624.0717 0.0000 0.0000 24510.7478 -37098.7698 311.4858 -61609.5176 -36921.4684 310.2909 -57.7824 -42.0455 350966.2344 0.5671 0.9521 PRESSURE: 42779500 -718.396 -437.91 288.941 -437.91 -239.695 -31.8624 288.941 -31.8624 -445.882 GPRESSURE: 42779500 -567.809 -298.899 322.584 -329.708 -326.76 104.18 346.206 -3.75903 -453.604 PRESSAVG: 42779500 7.30944 -8.45757 2.12687 -8.45757 6.05217 51.2022 2.12687 51.2022 -30.0074 GPRESSAVG: 42779500 8.38983 -6.87213 2.04696 -9.66837 6.86787 50.7848 4.40738 49.1869 -28.3352 TIMING: 42779500 CPU: 37948.6, 0.0092976/step Wall: 37948.6, 0.00929761/step, 18.6482 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42779500 1866.0198 10463.1059 6914.2772 86.2574 -81286.0250 405.7831 0.0000 0.0000 24416.6994 -37133.8822 310.2906 -61550.5816 -36951.6926 310.1438 -467.9913 -449.3912 349530.1323 -5.5486 -4.3592 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 45.2253 -97.4513 -201.622 -97.4513 214.6 39.3918 -201.622 39.3918 324.805 GPRESSURE: 42780000 159.066 -61.969 -411.152 -260.444 437.727 -11.2024 -40.2085 196.847 171.638 PRESSAVG: 42780000 57.4165 23.1625 -26.0678 23.1625 -63.5877 21.3525 -26.0678 21.3525 -37.7065 GPRESSAVG: 42780000 59.6969 21.7562 -25.8146 23.3199 -63.9177 20.7728 -27.0451 20.4953 -37.374 TIMING: 42780000 CPU: 37953.2, 0.00924712/step Wall: 37953.2, 0.00924712/step, 18.5456 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42780000 1888.4488 10583.0006 6876.4128 88.4465 -81312.8881 645.0963 0.0000 0.0000 24104.8994 -37126.5836 306.3282 -61231.4830 -36951.5749 309.7460 194.8768 256.1437 350200.1043 -14.6259 -13.8649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42780000 LDB: ============= START OF LOAD BALANCING ============== 37956.6 LDB: ============== END OF LOAD BALANCING =============== 37956.6 LDB: =============== DONE WITH MIGRATION ================ 37956.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37957 LDB: Largest compute 1382 load 0.042751 is 13.0% of average load 0.329821 LDB: Average compute 0.011257 is 3.4% of average load 0.329821 LDB: TIME 37957 LOAD: AVG 0.329821 MAX 0.356311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37957 LOAD: AVG 0.329821 MAX 0.356311 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37957 LOAD: AVG 0.329821 MAX 0.347674 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37957 LDB: =============== DONE WITH MIGRATION ================ 37957 Info: useSync: 1 useProxySync: 0 PRESSURE: 42780500 27.0527 317.726 -77.0418 317.726 331.599 173.654 -77.0418 173.654 210.988 GPRESSURE: 42780500 110.557 372.745 -158.063 138.174 366.683 36.2727 103.628 203.503 214.097 PRESSAVG: 42780500 5.10852 -15.2838 -25.2844 -15.2838 9.11542 61.3957 -25.2844 61.3957 17.0973 GPRESSAVG: 42780500 6.12149 -16.5012 -26.0442 -16.8437 9.86081 62.2435 -25.8983 59.9204 15.919 TIMING: 42780500 CPU: 37957.9, 0.00930674/step Wall: 37957.9, 0.00930674/step, 18.6639 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42780500 1863.9669 10408.9996 6898.4876 100.4181 -81232.4197 480.7633 0.0000 0.0000 24335.4680 -37144.3162 309.2583 -61479.7842 -36966.7976 309.8780 189.8801 230.4460 349183.3133 10.4404 10.6338 PRESSURE: 42781000 182.553 69.2909 -79.3559 69.2909 -493.026 -9.21998 -79.3559 -9.21998 170.546 GPRESSURE: 42781000 27.1841 190.483 -138.376 56.7162 -407.317 -101.896 20.4248 -27.1803 319.344 PRESSAVG: 42781000 51.2955 -6.15518 -17.1435 -6.15518 -95.3844 -10.3889 -17.1435 -10.3889 -37.4615 GPRESSAVG: 42781000 51.487 -6.67976 -16.3948 -5.9501 -95.2807 -10.49 -16.8383 -8.94274 -36.2748 TIMING: 42781000 CPU: 37962.5, 0.00928923/step Wall: 37962.5, 0.00928923/step, 18.6275 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42781000 1924.3701 10347.4501 6919.4067 86.1820 -81681.3114 848.6272 0.0000 0.0000 24191.3636 -37363.9115 307.4270 -61555.2751 -37182.0379 308.0094 -46.6424 -20.2630 351262.6029 -27.1835 -26.6895 PRESSURE: 42781500 -126.313 -102.948 143.739 -102.948 -303.133 308.667 143.739 308.667 -761.167 GPRESSURE: 42781500 -283.545 -163.959 140.67 -120.747 -166.954 302.328 88.1377 102.692 -713.568 PRESSAVG: 42781500 67.5574 45.1119 7.4903 45.1119 -116.02 -16.086 7.4903 -16.086 -14.4733 GPRESSAVG: 42781500 65.4599 45.3225 6.9525 45.1121 -114.939 -17.3878 7.3574 -14.4833 -14.5884 TIMING: 42781500 CPU: 37967.2, 0.00931241/step Wall: 37967.2, 0.0093124/step, 18.6727 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42781500 1857.0659 10370.5837 6859.8344 93.5320 -81377.1933 427.6190 0.0000 0.0000 24237.0052 -37531.5533 308.0070 -61768.5585 -37343.0366 308.2103 -396.8709 -388.0223 350028.1824 -20.9787 -21.3558 LDB: ============= START OF LOAD BALANCING ============== 37971.5 LDB: ============== END OF LOAD BALANCING =============== 37971.5 LDB: =============== DONE WITH MIGRATION ================ 37971.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37971.9 LDB: Largest compute 454 load 0.042946 is 13.0% of average load 0.329850 LDB: Average compute 0.011261 is 3.4% of average load 0.329850 LDB: TIME 37971.9 LOAD: AVG 0.32985 MAX 0.358371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37971.9 LOAD: AVG 0.32985 MAX 0.358371 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37971.9 LOAD: AVG 0.32985 MAX 0.347248 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37971.9 LDB: =============== DONE WITH MIGRATION ================ 37971.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42782000 -555.332 211.617 115.884 211.617 -357.951 257.508 115.884 257.508 117.252 GPRESSURE: 42782000 -396.389 235.159 -78.1774 310.306 -301.216 187.043 133.331 280.209 -64.0989 PRESSAVG: 42782000 32.3655 29.9205 74.471 29.9205 -24.9233 13.6869 74.471 13.6869 -14.4134 GPRESSAVG: 42782000 31.7308 30.1373 74.6554 30.4984 -25.6138 14.318 74.3309 15.6001 -15.1912 TIMING: 42782000 CPU: 37971.8, 0.00935735/step Wall: 37971.8, 0.00935735/step, 18.7615 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42782000 1915.4098 10411.2701 6937.4819 95.3410 -81376.8241 511.2269 0.0000 0.0000 24376.3667 -37129.7276 309.7780 -61506.0943 -36946.7977 309.4577 -265.3437 -253.9012 349833.4956 -2.3237 -3.0247 PRESSURE: 42782500 70.3195 -66.5489 146.977 -66.5489 110.358 -48.1711 146.977 -48.1711 -431.499 GPRESSURE: 42782500 52.0111 74.7952 -4.73415 68.3637 152.709 117.074 42.0316 -203.005 -432.741 PRESSAVG: 42782500 59.2677 19.2367 -5.52368 19.2367 -50.0391 8.41189 -5.52368 8.41189 19.5324 GPRESSAVG: 42782500 57.8481 18.7732 -7.41009 20.5599 -48.0852 10.3205 -3.50584 5.69951 21.7826 TIMING: 42782500 CPU: 37976.5, 0.00928733/step Wall: 37976.5, 0.00928733/step, 18.6198 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42782500 1887.7425 10447.1132 6815.6392 78.9501 -81461.3173 496.0957 0.0000 0.0000 24527.7276 -37208.0490 311.7016 -61735.7766 -37035.3685 310.0731 -83.6070 -76.0070 351262.6189 9.5870 10.5152 PRESSURE: 42783000 93.8708 -26.0711 10.8116 -26.0711 125.575 152.672 10.8116 152.672 -34.3757 GPRESSURE: 42783000 4.40849 10.7517 -0.0289645 200.471 299.764 172.009 153.049 99.2039 5.95987 PRESSAVG: 42783000 -39.5174 -4.10398 10.3044 -4.10398 -34.2723 -16.6527 10.3044 -16.6527 -13.7321 GPRESSAVG: 42783000 -38.4259 -4.0269 10.4313 -4.82324 -33.4604 -15.8805 9.66181 -16.3867 -13.731 TIMING: 42783000 CPU: 37981.1, 0.00929601/step Wall: 37981.1, 0.00929601/step, 18.6359 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42783000 1906.8797 10315.6176 6848.5175 97.5721 -81454.8251 404.4720 0.0000 0.0000 24421.2778 -37460.4885 310.3488 -61881.7663 -37279.6722 309.4183 61.6901 103.3775 348788.7258 -29.1739 -28.5391 LDB: ============= START OF LOAD BALANCING ============== 37986.4 LDB: ============== END OF LOAD BALANCING =============== 37986.4 LDB: =============== DONE WITH MIGRATION ================ 37986.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37986.8 LDB: Largest compute 3083 load 0.042191 is 12.8% of average load 0.329884 LDB: Average compute 0.011234 is 3.4% of average load 0.329884 LDB: TIME 37986.8 LOAD: AVG 0.329884 MAX 0.356732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 37986.8 LOAD: AVG 0.329884 MAX 0.356732 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 37986.8 LOAD: AVG 0.329884 MAX 0.347469 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 37986.8 LDB: =============== DONE WITH MIGRATION ================ 37986.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42783500 -26.7343 60.4712 305.859 60.4712 -702.171 150.735 305.859 150.735 -655.151 GPRESSURE: 42783500 -11.0379 49.5397 275.136 165.414 -629.742 226.082 287.01 24.592 -662.299 PRESSAVG: 42783500 88.8735 5.59821 38.2349 5.59821 -61.8188 12.124 38.2349 12.124 21.2323 GPRESSAVG: 42783500 87.6615 4.23098 39.0007 4.50811 -61.2202 12.2189 36.8917 12.6521 22.9375 TIMING: 42783500 CPU: 37985.8, 0.0093549/step Wall: 37985.8, 0.0093549/step, 18.7527 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42783500 1909.2609 10403.1286 6888.5776 87.3646 -81498.2398 557.3173 0.0000 0.0000 24381.0105 -37271.5803 309.8371 -61652.5908 -37103.7991 309.4832 -461.3522 -434.3596 349423.0334 16.0957 16.4596 PRESSURE: 42784000 -163.215 57.8593 91.4812 57.8593 -228.811 173.187 91.4812 173.187 -281.081 GPRESSURE: 42784000 -164.723 -216.006 158.275 -25.0457 -138.109 199.898 155.184 66.2497 -309.1 PRESSAVG: 42784000 34.5017 2.25245 -19.1767 2.25245 13.9858 -18.6631 -19.1767 -18.6631 0.835458 GPRESSAVG: 42784000 33.2912 2.31076 -19.3478 4.28543 14.1553 -17.9269 -20.4296 -19.5707 0.424931 TIMING: 42784000 CPU: 37990.5, 0.00931729/step Wall: 37990.5, 0.00931729/step, 18.676 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42784000 1921.0434 10509.7238 6852.1845 82.2276 -81621.0301 464.1905 0.0000 0.0000 24222.3037 -37569.3565 307.8202 -61791.6602 -37386.4539 310.1734 -224.3688 -203.9777 349733.7222 16.4410 15.9571 PRESSURE: 42784500 96.7821 502.509 -36.3328 502.509 415.168 191.441 -36.3328 191.441 244.32 GPRESSURE: 42784500 325.165 436.288 -42.6148 433.714 388.252 359.03 -262.787 231.935 183.305 PRESSAVG: 42784500 84.2394 35.6575 24.6443 35.6575 -3.79386 -8.23106 24.6443 -8.23106 14.6771 GPRESSAVG: 42784500 83.6723 34.6704 23.7925 35.2082 -4.1078 -8.74865 25.8375 -8.07054 12.8842 TIMING: 42784500 CPU: 37995.1, 0.00935152/step Wall: 37995.1, 0.00935152/step, 18.7433 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42784500 1954.5484 10501.4876 6893.0310 84.0190 -81674.5219 620.9067 0.0000 0.0000 24341.6563 -37278.8728 309.3369 -61620.5291 -37105.6380 309.5582 252.0900 298.9074 350042.3943 31.7075 30.8163 LDB: ============= START OF LOAD BALANCING ============== 38001.3 LDB: ============== END OF LOAD BALANCING =============== 38001.3 LDB: =============== DONE WITH MIGRATION ================ 38001.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38001.7 LDB: Largest compute 3083 load 0.043568 is 13.2% of average load 0.330398 LDB: Average compute 0.011301 is 3.4% of average load 0.330398 LDB: TIME 38001.7 LOAD: AVG 0.330398 MAX 0.360759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38001.7 LOAD: AVG 0.330398 MAX 0.360759 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38001.7 LOAD: AVG 0.330398 MAX 0.348241 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38001.7 LDB: =============== DONE WITH MIGRATION ================ 38001.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42785000 WRITING COORDINATES TO RESTART FILE AT STEP 42785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42785000 183.209 388.887 173.966 388.887 26.0043 366.531 173.966 366.531 451.67 GPRESSURE: 42785000 270.338 138.306 153.393 462.859 -29.9678 196.357 76.5067 154.935 455.232 PRESSAVG: 42785000 33.3055 49.998 -2.97829 49.998 -42.8752 24.0116 -2.97829 24.0116 -35.4457 GPRESSAVG: 42785000 31.7364 48.3929 -2.76249 48.5929 -43.5715 24.1702 -3.45659 24.0672 -34.7276 TIMING: 42785000 CPU: 37999.8, 0.0093063/step Wall: 37999.8, 0.0093063/step, 18.6514 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42785000 1902.7202 10566.7104 6857.8309 82.0104 -81436.4770 503.2099 0.0000 0.0000 24145.3185 -37378.6766 306.8419 -61523.9951 -37213.0610 309.3159 220.2946 231.8672 348984.2917 -15.0052 -15.5209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42785000 PRESSURE: 42785500 -225.431 -262.069 42.2776 -262.069 305.376 -298.059 42.2776 -298.059 -98.8872 GPRESSURE: 42785500 -100.911 -102.272 17.678 -319.089 144.495 -257.984 233.243 -284.585 -60.7702 PRESSAVG: 42785500 34.2043 4.31261 16.804 4.31261 -37.2758 -15.5634 16.804 -15.5634 -18.0616 GPRESSAVG: 42785500 34.4541 6.06814 15.5495 4.12121 -38.2739 -16.5218 16.7184 -17.5498 -18.9571 TIMING: 42785500 CPU: 38004.4, 0.00926215/step Wall: 38004.4, 0.00926215/step, 18.5616 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42785500 1889.9412 10326.5426 6898.7977 91.1471 -81727.0602 709.4571 0.0000 0.0000 24463.0072 -37348.1673 310.8791 -61811.1745 -37175.5913 309.3863 -6.3140 -5.7287 350807.2357 -7.0444 -7.5923 PRESSURE: 42786000 377.773 147.954 75.3891 147.954 -157.893 384.849 75.3891 384.849 -886.527 GPRESSURE: 42786000 414.774 141.884 195.53 317.249 -218.557 389.503 -22.5972 514.364 -750.249 PRESSAVG: 42786000 50.1355 2.16612 97.4097 2.16612 -15.5342 37.943 97.4097 37.943 7.645 GPRESSAVG: 42786000 48.5128 2.03045 95.7457 2.69916 -14.0118 37.7925 95.2939 38.1664 6.42622 TIMING: 42786000 CPU: 38009.1, 0.00925258/step Wall: 38009.1, 0.00925258/step, 18.5411 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42786000 1901.5456 10401.5679 6843.9442 100.2740 -81362.1389 519.0744 0.0000 0.0000 24467.6907 -37128.0420 310.9386 -61595.7328 -36939.7338 310.8729 -222.2158 -184.6772 351130.9246 14.0821 13.6424 PRESSURE: 42786500 -337.238 38.3866 -75.6568 38.3866 -68.4101 -51.6926 -75.6568 -51.6926 75.2146 GPRESSURE: 42786500 -236.722 -15.02 -68.4219 16.7182 -108.693 79.9953 -110.19 -0.87294 145.709 PRESSAVG: 42786500 53.1695 -42.2177 10.7735 -42.2177 4.10935 6.09888 10.7735 6.09888 30.8382 GPRESSAVG: 42786500 52.6461 -41.7855 11.2153 -43.492 4.29177 8.41929 9.01258 6.0492 30.1164 TIMING: 42786500 CPU: 38013.7, 0.00935475/step Wall: 38013.7, 0.00935475/step, 18.7446 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42786500 1905.1427 10528.7546 6898.5405 76.6836 -81583.8108 673.2480 0.0000 0.0000 24211.5781 -37289.8633 307.6839 -61501.4414 -37120.5586 309.5375 -110.1444 -66.5687 349832.5350 29.3724 29.0181 LDB: ============= START OF LOAD BALANCING ============== 38016.2 LDB: ============== END OF LOAD BALANCING =============== 38016.2 LDB: =============== DONE WITH MIGRATION ================ 38016.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38016.6 LDB: Largest compute 3083 load 0.045914 is 13.9% of average load 0.330507 LDB: Average compute 0.011274 is 3.4% of average load 0.330507 LDB: TIME 38016.6 LOAD: AVG 0.330507 MAX 0.367175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38016.6 LOAD: AVG 0.330507 MAX 0.367175 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38016.6 LOAD: AVG 0.330507 MAX 0.348159 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38016.6 LDB: =============== DONE WITH MIGRATION ================ 38016.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42787000 -305.058 69.4149 75.2963 69.4149 -460.673 58.184 75.2963 58.184 -528.554 GPRESSURE: 42787000 -305.413 170.41 126.82 27.8163 -497.378 2.99214 130.822 104.331 -477.117 PRESSAVG: 42787000 -32.9198 43.7971 -18.8193 43.7971 58.0086 -44.0292 -18.8193 -44.0292 9.74245 GPRESSAVG: 42787000 -32.3948 43.3198 -17.8792 44.7264 59.6025 -45.0391 -17.1746 -43.393 11.0185 TIMING: 42787000 CPU: 38018.4, 0.00933378/step Wall: 38018.4, 0.00933378/step, 18.7013 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42787000 1856.6871 10282.7699 6909.0465 105.0849 -81144.6142 272.5281 0.0000 0.0000 24283.8317 -37434.6660 308.6021 -61718.4977 -37246.8549 310.1899 -431.4285 -426.6361 350344.9127 11.6104 12.7421 PRESSURE: 42787500 146.957 103.611 -208.15 103.611 90.3093 -166.595 -208.15 -166.595 212.221 GPRESSURE: 42787500 136.035 -76.3892 -149.018 366.122 -1.97942 -94.2204 -375.145 -109.548 383.553 PRESSAVG: 42787500 29.2334 10.8982 21.3421 10.8982 -28.3041 -51.5309 21.3421 -51.5309 -9.78964 GPRESSAVG: 42787500 29.6269 9.92358 21.7519 8.92189 -28.5953 -51.0049 19.8356 -50.7067 -10.4471 TIMING: 42787500 CPU: 38023.1, 0.00931315/step Wall: 38023.1, 0.00931315/step, 18.6586 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42787500 1890.4376 10497.2720 6887.9575 80.5214 -81338.2150 542.9448 0.0000 0.0000 24278.0043 -37161.0774 308.5280 -61439.0817 -36988.1685 309.5695 149.8291 172.5363 349685.6792 -2.9535 -3.1385 PRESSURE: 42788000 -134.211 -122.073 65.6551 -122.073 133.129 -52.3632 65.6551 -52.3632 499.515 GPRESSURE: 42788000 -158.145 -79.2717 101.051 -198.317 42.8173 161.631 217.017 -115.225 611.529 PRESSAVG: 42788000 -35.373 36.7884 -56.3675 36.7884 9.40783 -34.7876 -56.3675 -34.7876 17.5221 GPRESSAVG: 42788000 -34.6574 36.7298 -55.6858 36.6661 9.00358 -35.1436 -56.0262 -36.1542 16.5273 TIMING: 42788000 CPU: 38027.7, 0.00929997/step Wall: 38027.7, 0.00929997/step, 18.6309 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42788000 1926.8827 10512.0490 6880.4615 82.7153 -81723.6281 688.3298 0.0000 0.0000 24494.5967 -37138.5931 311.2805 -61633.1898 -36963.3426 310.0904 166.1443 165.4002 349209.3316 -2.8144 -3.0422 LDB: ============= START OF LOAD BALANCING ============== 38031.1 LDB: ============== END OF LOAD BALANCING =============== 38031.1 LDB: =============== DONE WITH MIGRATION ================ 38031.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38031.5 LDB: Largest compute 3083 load 0.043156 is 13.1% of average load 0.329722 LDB: Average compute 0.011260 is 3.4% of average load 0.329722 LDB: TIME 38031.5 LOAD: AVG 0.329722 MAX 0.350713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38031.5 LOAD: AVG 0.329722 MAX 0.350713 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38031.5 LOAD: AVG 0.329722 MAX 0.347088 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38031.5 LDB: =============== DONE WITH MIGRATION ================ 38031.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42788500 -595.112 -42.3922 33.4029 -42.3922 -89.742 -100.065 33.4029 -100.065 25.2057 GPRESSURE: 42788500 -551.85 26.9909 14.3125 29.8777 -56.9525 -173.391 201.406 29.822 -54.4017 PRESSAVG: 42788500 -64.9834 -17.2266 70.7909 -17.2266 65.3084 -12.6597 70.7909 -12.6597 5.03515 GPRESSAVG: 42788500 -66.1837 -17.4588 70.7163 -15.0867 64.9756 -11.1717 70.458 -13.1659 4.04711 TIMING: 42788500 CPU: 38032.4, 0.0093468/step Wall: 38032.4, 0.0093468/step, 18.7235 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42788500 1897.8228 10451.2499 6867.9600 95.0443 -81709.9359 667.2897 0.0000 0.0000 24516.7738 -37213.7954 311.5624 -61730.5692 -37031.0987 310.4814 -219.8829 -221.0681 350611.6203 1.7867 0.9463 PRESSURE: 42789000 309.514 -245.333 -103.769 -245.333 92.391 520.169 -103.769 520.169 588.708 GPRESSURE: 42789000 195.426 -153.501 -81.0434 -164.755 277.264 461.298 -196.88 223.735 585.695 PRESSAVG: 42789000 -28.9089 25.7258 35.4883 25.7258 6.78736 -2.06281 35.4883 -2.06281 1.54141 GPRESSAVG: 42789000 -27.4611 25.9074 36.3383 23.1521 7.86226 -2.14833 33.0154 -4.58373 2.23478 TIMING: 42789000 CPU: 38037, 0.00925337/step Wall: 38037, 0.00925337/step, 18.535 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42789000 1886.2425 10410.7613 6926.2668 96.9217 -81571.3867 566.0803 0.0000 0.0000 24418.8645 -37266.2496 310.3181 -61685.1140 -37085.3071 309.6632 330.2043 352.7952 348787.0491 -6.8600 -5.7880 PRESSURE: 42789500 492.673 -70.399 -312.615 -70.399 -83.5048 -258.067 -312.615 -258.067 -77.9143 GPRESSURE: 42789500 394.739 158.836 -347.409 -114.892 -30.5978 -261.926 -331.003 0.245862 -67.6208 PRESSAVG: 42789500 -50.8827 -6.94161 21.2141 -6.94161 26.4637 -6.39644 21.2141 -6.39644 -4.2075 GPRESSAVG: 42789500 -52.8616 -8.01885 20.8899 -5.6736 29.1114 -5.66762 22.5621 -5.43985 -3.14094 TIMING: 42789500 CPU: 38041.6, 0.00924573/step Wall: 38041.6, 0.00924573/step, 18.5184 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42789500 1912.9891 10466.0368 6833.3985 88.9588 -81437.6381 519.0587 0.0000 0.0000 24182.4094 -37434.7867 307.3132 -61617.1961 -37269.1704 308.5494 110.4180 98.8401 349679.2284 -9.5422 -8.9637 LDB: ============= START OF LOAD BALANCING ============== 38045.9 LDB: ============== END OF LOAD BALANCING =============== 38045.9 LDB: =============== DONE WITH MIGRATION ================ 38045.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38046.3 LDB: Largest compute 3084 load 0.044916 is 13.6% of average load 0.330522 LDB: Average compute 0.011273 is 3.4% of average load 0.330522 LDB: TIME 38046.3 LOAD: AVG 0.330522 MAX 0.354357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38046.3 LOAD: AVG 0.330522 MAX 0.354357 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38046.3 LOAD: AVG 0.330522 MAX 0.348397 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38046.3 LDB: =============== DONE WITH MIGRATION ================ 38046.3 Info: useSync: 1 useProxySync: 0 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 -529.3 429.079 -226.74 429.079 122.781 -17.1469 -226.74 -17.1469 -175.663 GPRESSURE: 42790000 -393.068 344.606 -207.03 424.959 24.9011 -40.8176 -248.079 -8.24036 -199.189 PRESSAVG: 42790000 -37.2207 -54.4863 -53.689 -54.4863 97.4701 -63.6434 -53.689 -63.6434 16.1197 GPRESSAVG: 42790000 -34.1557 -52.9656 -53.117 -53.0641 95.6449 -62.7263 -54.537 -64.0849 17.1236 TIMING: 42790000 CPU: 38046.3, 0.00932325/step Wall: 38046.3, 0.00932325/step, 18.6724 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42790000 1942.5928 10459.9168 6939.4589 95.7020 -81498.2237 521.3296 0.0000 0.0000 24292.4548 -37246.7688 308.7117 -61539.2235 -37077.0938 309.6020 -194.0607 -189.1186 350159.6903 25.4564 26.2043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42790000 PRESSURE: 42790500 -9.57749 186.526 3.33627 186.526 122.881 -490.092 3.33627 -490.092 505.873 GPRESSURE: 42790500 12.6764 183.009 71.2795 132.203 220.016 -347.112 -18.5723 -466.405 489.053 PRESSAVG: 42790500 18.7777 11.4121 -22.4545 11.4121 -8.89292 -22.0175 -22.4545 -22.0175 -4.83984 GPRESSAVG: 42790500 16.9638 10.0479 -20.3004 9.79901 -6.75576 -22.0799 -23.1944 -21.6439 -3.55027 TIMING: 42790500 CPU: 38050.9, 0.00925548/step Wall: 38050.9, 0.00925548/step, 18.5354 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42790500 1877.9877 10459.7370 6856.1138 86.9725 -81438.1762 501.9232 0.0000 0.0000 24336.7767 -37318.6654 309.2749 -61655.4421 -37147.4825 309.9224 206.3921 240.5818 350240.5146 1.6816 2.2193 PRESSURE: 42791000 659.24 -99.1863 -264.115 -99.1863 552.833 -177.918 -264.115 -177.918 947.341 GPRESSURE: 42791000 673.166 -214.566 -440.565 89.6561 582.706 -151.409 -279.542 -156.839 995.338 PRESSAVG: 42791000 9.19305 30.7523 -20.3772 30.7523 24.5803 36.8049 -20.3772 36.8049 31.0017 GPRESSAVG: 42791000 8.48796 29.749 -22.6419 30.8961 22.7542 35.7362 -20.1031 38.2798 29.9405 TIMING: 42791000 CPU: 38055.5, 0.00921985/step Wall: 38055.5, 0.00921985/step, 18.4627 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42791000 1798.4523 10346.1499 6864.5720 87.1966 -81528.3431 790.7345 0.0000 0.0000 24177.8657 -37463.3721 307.2555 -61641.2378 -37287.5316 309.2838 719.8046 750.4030 349445.0117 21.5917 20.3942 LDB: ============= START OF LOAD BALANCING ============== 38060.8 LDB: ============== END OF LOAD BALANCING =============== 38060.8 LDB: =============== DONE WITH MIGRATION ================ 38060.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38061.1 LDB: Largest compute 3083 load 0.045444 is 13.7% of average load 0.331001 LDB: Average compute 0.011288 is 3.4% of average load 0.331001 LDB: TIME 38061.1 LOAD: AVG 0.331001 MAX 0.364062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38061.1 LOAD: AVG 0.331001 MAX 0.364062 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38061.1 LOAD: AVG 0.331001 MAX 0.348862 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38061.1 LDB: =============== DONE WITH MIGRATION ================ 38061.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42791500 -413.357 -0.741454 113.632 -0.741454 322.765 -49.8506 113.632 -49.8506 -28.9946 GPRESSURE: 42791500 -321.481 -88.9025 8.69849 -130.326 285.083 28.9365 233.666 -149.887 30.2863 PRESSAVG: 42791500 23.4557 -52.6143 9.42235 -52.6143 35.0727 2.84762 9.42235 2.84762 4.96976 GPRESSAVG: 42791500 24.5301 -51.5072 8.48063 -51.9672 37.5563 2.5717 9.95533 4.3981 5.69591 TIMING: 42791500 CPU: 38060.2, 0.00928383/step Wall: 38060.2, 0.00928383/step, 18.5896 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42791500 1915.0952 10296.9632 6886.7980 97.9826 -81301.4120 481.0193 0.0000 0.0000 24099.5782 -37523.9755 306.2606 -61623.5537 -37350.6958 308.3458 -39.8623 -2.0373 349530.9689 21.1661 22.5941 PRESSURE: 42792000 -797.892 -98.7536 95.7353 -98.7536 71.9387 -284.082 95.7353 -284.082 68.3917 GPRESSURE: 42792000 -636.663 -118.849 -77.3698 -56.1904 150.071 -370.302 -95.4365 -261.202 -104.438 PRESSAVG: 42792000 -13.4352 23.6569 7.20475 23.6569 42.8996 -81.7284 7.20475 -81.7284 18.0157 GPRESSAVG: 42792000 -12.6516 22.2329 7.11627 23.9159 44.4396 -82.6902 8.11433 -82.1363 17.7825 TIMING: 42792000 CPU: 38064.8, 0.00926433/step Wall: 38064.8, 0.00926433/step, 18.5492 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42792000 1897.8596 10501.5935 6866.0869 89.8265 -81176.5811 347.7005 0.0000 0.0000 24265.1710 -37208.3432 308.3650 -61473.5142 -37027.5361 309.4366 -219.1872 -197.0103 349964.8771 15.8267 16.5235 PRESSURE: 42792500 -520.989 531.378 -188.962 531.378 -461.58 -173.727 -188.962 -173.727 -80.8617 GPRESSURE: 42792500 -642.776 277.134 -192.347 479.974 -281.987 -64.0443 85.9324 -83.9288 -21.8052 PRESSAVG: 42792500 10.7545 45.7259 13.2564 45.7259 -18.9471 6.40321 13.2564 6.40321 -18.2275 GPRESSAVG: 42792500 9.28104 45.4902 13.0508 46.275 -19.2514 6.54998 14.0583 8.09135 -18.0037 TIMING: 42792500 CPU: 38069.4, 0.00922305/step Wall: 38069.4, 0.00922305/step, 18.4653 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42792500 1940.7918 10554.5875 6889.4696 79.7488 -81526.5535 504.1172 0.0000 0.0000 24290.2939 -37267.5446 308.6842 -61557.8385 -37093.8257 309.6472 -354.4769 -315.5229 349463.7536 -8.8067 -9.3247 LDB: ============= START OF LOAD BALANCING ============== 38075.6 LDB: ============== END OF LOAD BALANCING =============== 38075.6 LDB: =============== DONE WITH MIGRATION ================ 38075.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38076 LDB: Largest compute 1030 load 0.044942 is 13.6% of average load 0.330381 LDB: Average compute 0.011285 is 3.4% of average load 0.330381 LDB: TIME 38076 LOAD: AVG 0.330381 MAX 0.357079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38076 LOAD: AVG 0.330381 MAX 0.357079 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38076 LOAD: AVG 0.330381 MAX 0.347859 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38076 LDB: =============== DONE WITH MIGRATION ================ 38076 Info: useSync: 1 useProxySync: 0 PRESSURE: 42793000 -14.997 285.894 349.245 285.894 285.458 19.4727 349.245 19.4727 384.712 GPRESSURE: 42793000 129.839 297.083 265.959 384.568 372.228 205.076 170.148 186.586 251.31 PRESSAVG: 42793000 0.536191 85.4482 -31.2861 85.4482 18.3833 -3.3679 -31.2861 -3.3679 2.74694 GPRESSAVG: 42793000 0.804484 87.1113 -31.0005 85.4449 17.6039 -3.07781 -32.4883 -4.29606 3.79889 TIMING: 42793000 CPU: 38074.1, 0.00929451/step Wall: 38074.1, 0.00929451/step, 18.6071 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42793000 1885.8717 10485.8150 6904.1511 102.8313 -81631.5808 639.1933 0.0000 0.0000 24442.7277 -37170.9907 310.6214 -61613.7184 -36999.7948 310.6170 218.3910 251.1254 348307.8963 7.2221 7.4024 PRESSURE: 42793500 179.93 99.2865 -115.32 99.2865 187.644 111.132 -115.32 111.132 276.307 GPRESSURE: 42793500 202.851 31.6426 -100.829 190.968 271.546 94.5922 -191.134 108.921 296.247 PRESSAVG: 42793500 -27.2936 55.5959 27.5309 55.5959 87.8063 13.9538 27.5309 13.9538 -10.1598 GPRESSAVG: 42793500 -28.1981 56.603 28.0655 54.0348 88.9774 12.4649 26.9353 14.9776 -9.73809 TIMING: 42793500 CPU: 38078.7, 0.00927712/step Wall: 38078.7, 0.00927712/step, 18.571 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42793500 1869.8648 10507.9169 6856.5035 88.1643 -81451.3029 543.2795 0.0000 0.0000 24360.3108 -37225.2632 309.5740 -61585.5740 -37047.2286 310.5788 214.6269 256.8817 349276.7386 16.7843 17.0137 PRESSURE: 42794000 -191.304 221.659 -213.975 221.659 -5.03305 -376.92 -213.975 -376.92 6.62292 GPRESSURE: 42794000 -104.613 86.5889 -257.55 293.173 -48.1513 -370.387 -26.9383 -199.484 -11.8165 PRESSAVG: 42794000 9.96913 16.6999 -34.6642 16.6999 -12.6977 -19.704 -34.6642 -19.704 2.53367 GPRESSAVG: 42794000 10.6225 13.7821 -35.3987 18.1681 -13.167 -20.4309 -33.1984 -18.942 1.53177 TIMING: 42794000 CPU: 38083.3, 0.00922632/step Wall: 38083.3, 0.00922632/step, 18.468 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42794000 1935.8298 10618.8633 6904.1898 91.7979 -81655.2543 499.2400 0.0000 0.0000 24386.4155 -37218.9180 309.9057 -61605.3335 -37049.7265 310.6934 -63.2380 -54.8602 348149.5361 -0.0650 -0.3376 PRESSURE: 42794500 -716.907 -2.04834 3.02024 -2.04834 -49.6004 87.2392 3.02024 87.2392 -588.956 GPRESSURE: 42794500 -571.479 187.02 -28.6119 -161.546 -143.251 75.2133 117.709 61.7759 -551.681 PRESSAVG: 42794500 -35.4588 12.3729 -7.85457 12.3729 46.5703 43.8214 -7.85457 43.8214 14.2466 GPRESSAVG: 42794500 -37.7298 11.9153 -7.17089 11.7649 46.4404 43.1 -8.04298 44.2125 15.3447 TIMING: 42794500 CPU: 38088, 0.00930969/step Wall: 38088, 0.00930969/step, 18.6336 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42794500 1920.9845 10416.2873 6905.8437 90.1927 -81545.3659 398.9772 0.0000 0.0000 24541.0579 -37272.0226 311.8710 -61813.0804 -37088.6292 309.8696 -451.8210 -422.1370 348036.7466 8.4527 8.0184 LDB: ============= START OF LOAD BALANCING ============== 38090.4 LDB: ============== END OF LOAD BALANCING =============== 38090.4 LDB: =============== DONE WITH MIGRATION ================ 38090.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38090.8 LDB: Largest compute 1184 load 0.043725 is 13.2% of average load 0.331727 LDB: Average compute 0.011308 is 3.4% of average load 0.331727 LDB: TIME 38090.8 LOAD: AVG 0.331727 MAX 0.353648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38090.8 LOAD: AVG 0.331727 MAX 0.353648 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38090.8 LOAD: AVG 0.331727 MAX 0.349418 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38090.8 LDB: =============== DONE WITH MIGRATION ================ 38090.8 Info: useSync: 1 useProxySync: 0 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 78.7618 -101.563 -388.436 -101.563 -49.9301 139.063 -388.436 139.063 223.1 GPRESSURE: 42795000 19.1911 -187.474 -155.128 -240.85 42.641 128.65 -362.718 184.566 267.954 PRESSAVG: 42795000 -40.3042 46.252 -11.0254 46.252 -2.16599 6.20682 -11.0254 6.20682 16.7366 GPRESSAVG: 42795000 -39.9248 45.0232 -12.2081 45.2453 -1.85809 7.73225 -12.8793 4.75722 16.1499 TIMING: 42795000 CPU: 38092.6, 0.00933055/step Wall: 38092.6, 0.00933055/step, 18.6741 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42795000 1937.0055 10428.7293 6847.7947 98.2453 -81860.7965 627.1466 0.0000 0.0000 24337.7721 -37584.1029 309.2876 -61921.8751 -37407.0112 309.8060 83.9773 109.9288 347109.6024 -8.5779 -8.5443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42795000 PRESSURE: 42795500 425.809 -203.409 19.2359 -203.409 405.894 187.063 19.2359 187.063 700.583 GPRESSURE: 42795500 373.689 -421.866 16.6029 -188.182 489.691 225.804 -137.188 240.953 757.975 PRESSAVG: 42795500 -49.6784 -15.8271 -62.9677 -15.8271 42.26 50.9902 -62.9677 50.9902 46.2898 GPRESSAVG: 42795500 -47.7454 -12.8832 -63.8179 -14.8778 41.3121 50.2591 -61.3081 52.9577 46.9107 TIMING: 42795500 CPU: 38097.3, 0.00924879/step Wall: 38097.3, 0.00924879/step, 18.5091 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42795500 1861.9115 10512.1354 6973.1794 98.9849 -81839.0995 652.0412 0.0000 0.0000 24289.3762 -37451.4710 308.6726 -61740.8472 -37278.0813 309.6353 510.7619 540.4519 347473.2540 12.9571 13.4925 PRESSURE: 42796000 -401.764 -84.5434 -728.784 -84.5434 -1.08393 -196.558 -728.784 -196.558 -46.2134 GPRESSURE: 42796000 -306.644 -215.034 -640.977 63.2613 59.5084 -214.15 -429.413 -18.4693 -52.1966 PRESSAVG: 42796000 -57.7312 -7.75197 -4.0218 -7.75197 39.7687 -36.8646 -4.0218 -36.8646 26.0222 GPRESSAVG: 42796000 -57.3742 -8.43908 -3.83685 -8.09362 39.344 -36.0403 -4.46377 -36.0839 26.3306 TIMING: 42796000 CPU: 38101.9, 0.00933293/step Wall: 38101.9, 0.00933292/step, 18.6762 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42796000 1902.8604 10425.1613 6901.8489 86.2542 -81744.1243 503.8869 0.0000 0.0000 24454.5309 -37469.5818 310.7714 -61924.1126 -37288.4696 309.9632 -149.6871 -99.7774 348375.9731 2.6865 2.7668 LDB: ============= START OF LOAD BALANCING ============== 38105.3 LDB: ============== END OF LOAD BALANCING =============== 38105.3 LDB: =============== DONE WITH MIGRATION ================ 38105.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38105.7 LDB: Largest compute 3083 load 0.044064 is 13.3% of average load 0.331306 LDB: Average compute 0.011281 is 3.4% of average load 0.331306 LDB: TIME 38105.7 LOAD: AVG 0.331306 MAX 0.352158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38105.7 LOAD: AVG 0.331306 MAX 0.352158 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38105.7 LOAD: AVG 0.331306 MAX 0.349242 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38105.7 LDB: =============== DONE WITH MIGRATION ================ 38105.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42796500 -251.185 -38.9709 -198.561 -38.9709 370.697 180.868 -198.561 180.868 215.436 GPRESSURE: 42796500 -144.999 -122.891 -112.375 6.31037 288.342 146.39 -278.451 11.8649 286.269 PRESSAVG: 42796500 -77.3724 -42.7079 -18.9746 -42.7079 44.0311 -7.23762 -18.9746 -7.23762 15.8669 GPRESSAVG: 42796500 -76.9473 -43.4748 -18.3469 -42.509 42.2366 -6.36631 -18.5031 -9.74284 17.9545 TIMING: 42796500 CPU: 38106.6, 0.00929204/step Wall: 38106.6, 0.00929204/step, 18.5931 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42796500 1917.3051 10413.4588 6880.8839 83.8212 -81675.3302 720.7179 0.0000 0.0000 24252.3729 -37406.7704 308.2023 -61659.1433 -37226.4125 309.0960 111.6493 143.2040 349863.4617 -5.8248 -5.5854 PRESSURE: 42797000 181.448 160.315 -139.333 160.315 46.2847 107.386 -139.333 107.386 74.7025 GPRESSURE: 42797000 256.947 -16.811 -273.565 108.522 102.718 -0.770795 109.893 110.725 -8.40281 PRESSAVG: 42797000 -39.9351 -31.6241 -65.7024 -31.6241 6.57914 52.3861 -65.7024 52.3861 23.5284 GPRESSAVG: 42797000 -38.9292 -30.2237 -66.1758 -30.8446 5.01403 52.5891 -63.5109 53.0586 23.3056 TIMING: 42797000 CPU: 38111.2, 0.00923652/step Wall: 38111.2, 0.00923652/step, 18.4807 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42797000 1834.2497 10284.7332 6855.1418 95.5870 -81756.7840 779.3608 0.0000 0.0000 24453.5996 -37454.1119 310.7595 -61907.7115 -37277.9088 308.6530 100.8117 117.0875 348961.7994 -3.2759 -3.5365 PRESSURE: 42797500 -25.5132 115.562 -75.8098 115.562 58.1169 378.393 -75.8098 378.393 374.565 GPRESSURE: 42797500 -33.2752 170.432 -81.9663 -76.6224 99.3236 440.34 -30.1851 249.772 404.87 PRESSAVG: 42797500 -0.0520825 2.28741 -1.01692 2.28741 26.4979 -8.55078 -1.01692 -8.55078 -14.4888 GPRESSAVG: 42797500 -1.06233 2.60224 0.38026 2.05601 27.338 -8.18706 1.86683 -9.83626 -13.1219 TIMING: 42797500 CPU: 38115.8, 0.00924204/step Wall: 38115.8, 0.00924204/step, 18.4905 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42797500 1887.0273 10504.6935 6886.2999 102.0861 -81348.4636 584.8446 0.0000 0.0000 24224.3063 -37159.2060 307.8456 -61383.5123 -36977.7062 308.8811 135.7228 156.9728 348139.0012 3.9857 4.3846 LDB: ============= START OF LOAD BALANCING ============== 38120.1 LDB: ============== END OF LOAD BALANCING =============== 38120.1 LDB: =============== DONE WITH MIGRATION ================ 38120.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38120.5 LDB: Largest compute 3083 load 0.044295 is 13.4% of average load 0.331248 LDB: Average compute 0.011268 is 3.4% of average load 0.331248 LDB: TIME 38120.5 LOAD: AVG 0.331248 MAX 0.360268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38120.5 LOAD: AVG 0.331248 MAX 0.360268 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38120.5 LOAD: AVG 0.331248 MAX 0.348936 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38120.5 LDB: =============== DONE WITH MIGRATION ================ 38120.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42798000 249.933 200.874 -152.335 200.874 17.6747 -20.5219 -152.335 -20.5219 -199.413 GPRESSURE: 42798000 243.863 101.047 70.8626 58.526 -57.0168 -78.0273 -140.275 -131.245 -95.4306 PRESSAVG: 42798000 -22.8363 -39.2771 -9.54796 -39.2771 45.7507 17.4069 -9.54796 17.4069 12.4066 GPRESSAVG: 42798000 -22.8173 -37.5894 -9.54048 -38.6881 44.4698 17.4138 -8.996 18.4455 11.8945 TIMING: 42798000 CPU: 38120.5, 0.0093657/step Wall: 38120.5, 0.00936571/step, 18.7366 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42798000 1927.4621 10373.4878 6878.9449 96.4145 -81314.5051 605.5799 0.0000 0.0000 24259.7240 -37172.8920 308.2957 -61432.6159 -37003.8378 309.8607 22.7318 30.4720 350000.4679 11.7737 11.1823 PRESSURE: 42798500 -44.4975 8.64781 -90.9114 8.64781 222.658 27.4503 -90.9114 27.4503 249.342 GPRESSURE: 42798500 -15.3813 -179.998 -14.0656 -104.746 244.05 -125.323 63.078 94.4697 314.362 PRESSAVG: 42798500 -3.10695 -7.77296 -31.2956 -7.77296 26.0089 56.5136 -31.2956 56.5136 8.47582 GPRESSAVG: 42798500 -4.41503 -9.35476 -32.4513 -7.03264 26.7895 55.4285 -30.8711 57.0179 7.48086 TIMING: 42798500 CPU: 38125.1, 0.0092521/step Wall: 38125.1, 0.00925209/step, 18.508 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42798500 1916.6043 10307.0723 6906.0313 88.2816 -81642.9936 736.8423 0.0000 0.0000 24498.2554 -37189.9064 311.3270 -61688.1618 -37014.0281 310.1528 142.5006 181.0103 347747.7864 10.4593 9.9518 PRESSURE: 42799000 -342.708 -17.8968 119.915 -17.8968 145.391 181.121 119.915 181.121 40.2155 GPRESSURE: 42799000 -299.911 -34.4452 69.8647 60.0886 156.169 245.928 161.252 103.151 6.83144 PRESSAVG: 42799000 12.0862 -35.3334 -16.0442 -35.3334 12.0718 66.8603 -16.0442 66.8603 22.7221 GPRESSAVG: 42799000 11.0245 -35.9831 -16.0259 -34.0678 13.2627 66.5516 -15.8332 67.581 21.3889 TIMING: 42799000 CPU: 38129.7, 0.00924318/step Wall: 38129.7, 0.00924318/step, 18.4889 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42799000 1869.5535 10303.2702 6900.0008 85.8945 -81424.5299 523.6098 0.0000 0.0000 24527.2017 -37214.9993 311.6949 -61742.2010 -37032.9849 309.9621 -52.3672 -45.6367 349196.9900 15.6267 15.2254 LDB: ============= START OF LOAD BALANCING ============== 38135 LDB: ============== END OF LOAD BALANCING =============== 38135 LDB: =============== DONE WITH MIGRATION ================ 38135 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38135.3 LDB: Largest compute 454 load 0.041835 is 12.7% of average load 0.329962 LDB: Average compute 0.011244 is 3.4% of average load 0.329962 LDB: TIME 38135.3 LOAD: AVG 0.329962 MAX 0.355008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38135.4 LOAD: AVG 0.329962 MAX 0.355008 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38135.4 LOAD: AVG 0.329962 MAX 0.347703 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38135.4 LDB: =============== DONE WITH MIGRATION ================ 38135.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42799500 121.937 98.7436 110.084 98.7436 265.683 172.102 110.084 172.102 -318.378 GPRESSURE: 42799500 223.765 162.138 201.826 277.886 198.678 147.486 -52.5733 109.864 -251.474 PRESSAVG: 42799500 15.3858 -19.0101 -55.0368 -19.0101 -16.3979 11.536 -55.0368 11.536 15.9623 GPRESSAVG: 42799500 15.7408 -16.8483 -56.2996 -20.0394 -16.682 10.9448 -53.9166 10.8236 15.9412 TIMING: 42799500 CPU: 38134.4, 0.00930014/step Wall: 38134.4, 0.00930014/step, 18.6016 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42799500 1895.5246 10557.6267 6887.0293 97.3868 -81697.5592 747.8763 0.0000 0.0000 24442.2493 -37069.8662 310.6153 -61512.1155 -36892.1319 309.8904 23.0810 56.9900 350010.6728 4.9834 5.0000 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 192.185 79.7904 82.1947 79.7904 107.958 -88.0831 82.1947 -88.0831 574.752 GPRESSURE: 42800000 325.589 16.9055 32.9037 0.162768 160.159 -164.461 42.1505 79.4928 473.993 PRESSAVG: 42800000 4.23567 -22.232 10.2596 -22.232 13.9213 -28.2841 10.2596 -28.2841 23.5727 GPRESSAVG: 42800000 4.74756 -23.5961 11.2371 -19.4219 12.1125 -27.6262 9.15307 -28.7661 22.8632 TIMING: 42800000 CPU: 38139.2, 0.00955821/step Wall: 38139.2, 0.00955821/step, 19.1164 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42800000 1837.0042 10415.3344 6925.4748 87.2611 -81493.5651 641.4403 0.0000 0.0000 24401.8208 -37185.2295 310.1015 -61587.0503 -37010.5556 310.5022 291.6314 319.9137 350102.8438 13.9099 13.2411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42800000 PRESSURE: 42800500 254.521 -161.486 26.9905 -161.486 -146.348 -16.0645 26.9905 -16.0645 -61.4405 GPRESSURE: 42800500 63.8215 -175.772 -75.3756 -63.4944 -49.425 -20.7186 95.2551 115.293 77.2243 PRESSAVG: 42800500 -58.8831 8.96168 -20.77 8.96168 28.5306 2.62239 -20.77 2.6224 -12.0951 GPRESSAVG: 42800500 -59.8257 9.67969 -22.0349 8.70793 28.9624 1.01426 -22.1086 3.48552 -11.9255 TIMING: 42800500 CPU: 38143.8, 0.00924386/step Wall: 38143.8, 0.00924386/step, 18.4864 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42800500 1901.0972 10318.5215 6913.9173 82.6591 -81178.9962 482.4188 0.0000 0.0000 24347.7817 -37132.6006 309.4148 -61480.3823 -36952.2703 310.2184 15.5773 30.5402 350135.0967 -14.1492 -14.2629 LDB: ============= START OF LOAD BALANCING ============== 38150 LDB: ============== END OF LOAD BALANCING =============== 38150 LDB: =============== DONE WITH MIGRATION ================ 38150 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38150.3 LDB: Largest compute 1338 load 0.044555 is 13.5% of average load 0.331004 LDB: Average compute 0.011262 is 3.4% of average load 0.331004 LDB: TIME 38150.3 LOAD: AVG 0.331004 MAX 0.354433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38150.3 LOAD: AVG 0.331004 MAX 0.354433 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38150.3 LOAD: AVG 0.331004 MAX 0.347627 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38150.3 LDB: =============== DONE WITH MIGRATION ================ 38150.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42801000 -377.701 -405.407 58.1607 -405.407 -18.2172 219.992 58.1607 219.992 -99.5312 GPRESSURE: 42801000 -190.494 -265.617 87.5254 -275.545 -37.5652 115.701 84.8138 174.368 -142.131 PRESSAVG: 42801000 -12.4498 -67.2502 -42.3884 -67.2502 2.91076 41.9198 -42.3884 41.9198 -6.61341 GPRESSAVG: 42801000 -11.0489 -67.4982 -40.8153 -67.2151 4.54966 42.2253 -41.7128 40.1952 -6.5556 TIMING: 42801000 CPU: 38148.4, 0.00931073/step Wall: 38148.4, 0.00931073/step, 18.6189 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42801000 1942.8596 10309.9282 6926.0181 92.8923 -81387.2550 640.1762 0.0000 0.0000 24315.3364 -37160.0441 309.0025 -61475.3806 -36979.0667 309.7585 -165.1497 -123.3967 349568.0715 -5.3841 -4.3516 PRESSURE: 42801500 198.9 -36.0059 -205.321 -36.0059 252.797 259.984 -205.321 259.984 23.8463 GPRESSURE: 42801500 274.931 -44.8381 -107.997 3.1126 181.89 270.191 -158.104 100.436 51.8396 PRESSAVG: 42801500 -61.793 -86.0959 -26.4528 -86.0959 35.2385 -24.9918 -26.4528 -24.9918 30.4329 GPRESSAVG: 42801500 -62.8608 -85.5629 -27.2092 -87.8704 36.649 -24.493 -26.1775 -22.8897 32.4179 TIMING: 42801500 CPU: 38153.1, 0.00923487/step Wall: 38153.1, 0.00923487/step, 18.4659 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42801500 1897.0755 10404.2392 6923.7931 89.7065 -81455.2946 608.0896 0.0000 0.0000 24565.4106 -36966.9801 312.1804 -61532.3907 -36790.5502 310.3392 158.5144 169.5536 349400.0316 1.2928 2.0687 PRESSURE: 42802000 -32.9153 222.461 -103.24 222.461 89.8291 -34.5692 -103.24 -34.5692 -120.789 GPRESSURE: 42802000 -127.821 197.743 -85.7986 164.223 66.9031 134.896 -75.8816 3.55115 62.8633 PRESSAVG: 42802000 -47.6321 54.0086 -56.6127 54.0086 -1.50369 -9.55921 -56.6127 -9.55921 12.321 GPRESSAVG: 42802000 -46.8394 54.3411 -57.2701 52.2261 -2.66847 -9.49081 -55.2602 -10.4309 11.9317 TIMING: 42802000 CPU: 38157.7, 0.00928892/step Wall: 38157.7, 0.00928892/step, 18.5727 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42802000 1958.8262 10395.8061 6934.3640 81.0369 -81514.7087 675.8110 0.0000 0.0000 24442.3208 -37026.5437 310.6162 -61468.8645 -36843.0772 310.5518 -21.2918 0.6483 351289.3557 -12.2716 -12.5254 PRESSURE: 42802500 259.134 206.297 236.281 206.297 -334.854 303.933 236.281 303.933 215.94 GPRESSURE: 42802500 266.873 101.247 202.276 10.0122 -337.715 354.301 77.3484 104.532 251.957 PRESSAVG: 42802500 41.2966 -1.04404 11.3494 -1.04404 22.0452 14.2683 11.3494 14.2683 -25.5176 GPRESSAVG: 42802500 42.8509 -0.485422 9.9447 -2.10364 21.1855 13.6649 11.5396 12.4651 -25.8788 TIMING: 42802500 CPU: 38162.4, 0.00928933/step Wall: 38162.4, 0.00928933/step, 18.5722 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42802500 1843.4132 10537.3715 6986.5253 100.0883 -81394.0249 595.4896 0.0000 0.0000 24423.7079 -36907.4291 310.3797 -61331.1370 -36730.5900 310.2397 46.7398 60.3717 351015.0983 12.6081 12.7192 LDB: ============= START OF LOAD BALANCING ============== 38164.8 LDB: ============== END OF LOAD BALANCING =============== 38164.8 LDB: =============== DONE WITH MIGRATION ================ 38164.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38165.2 LDB: Largest compute 3083 load 0.041600 is 12.7% of average load 0.328040 LDB: Average compute 0.011217 is 3.4% of average load 0.328040 LDB: TIME 38165.2 LOAD: AVG 0.32804 MAX 0.351821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38165.2 LOAD: AVG 0.32804 MAX 0.351821 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38165.2 LOAD: AVG 0.32804 MAX 0.34554 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38165.2 LDB: =============== DONE WITH MIGRATION ================ 38165.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42803000 478.198 -86.8026 -120.273 -86.8026 191.09 -215.767 -120.273 -215.767 303.974 GPRESSURE: 42803000 495.549 90.9165 -13.0633 -248.408 246.151 -318.872 -255.208 -188.74 321.459 PRESSAVG: 42803000 54.0948 9.51944 -33.7875 9.51944 -80.615 21.6934 -33.7875 21.6934 15.4862 GPRESSAVG: 42803000 53.8269 10.9522 -33.3692 9.27309 -83.8957 22.1989 -33.5657 22.6964 17.3279 TIMING: 42803000 CPU: 38167, 0.00929967/step Wall: 38167, 0.00929967/step, 18.5916 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42803000 1919.7037 10334.3707 6970.0531 84.8893 -81307.4291 690.2477 0.0000 0.0000 24442.2623 -36865.9022 310.6155 -61308.1645 -36685.4593 310.6677 324.4209 354.3864 351133.5682 -3.6780 -4.2470 PRESSURE: 42803500 321.287 150.195 -3.05143 150.195 194.954 199.429 -3.05143 199.429 -85.1432 GPRESSURE: 42803500 307.76 224.632 80.447 189.18 229.803 331.811 7.4007 228.715 -81.4581 PRESSAVG: 42803500 50.1834 26.8165 -51.6803 26.8165 -48.0121 21.5778 -51.6803 21.5778 5.04487 GPRESSAVG: 42803500 51.0888 27.9418 -50.9376 27.4744 -48.8824 21.2781 -48.6802 20.1646 5.84031 TIMING: 42803500 CPU: 38171.6, 0.00923792/step Wall: 38171.6, 0.00923792/step, 18.4669 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42803500 1892.2984 10409.5328 6901.8093 86.5752 -81635.0435 619.5893 0.0000 0.0000 24705.1222 -37020.1162 313.9559 -61725.2384 -36841.1645 310.6784 143.6992 152.0352 350856.7596 2.4054 2.6822 PRESSURE: 42804000 -450.113 474.292 -52.922 474.292 468.22 -50.194 -52.922 -50.194 493.461 GPRESSURE: 42804000 -259.277 491.12 -47.5803 333.484 351.47 -178.664 -285.473 -1.74863 501.96 PRESSAVG: 42804000 -70.3028 -18.8718 13.1924 -18.8718 36.4038 61.7488 13.1924 61.7488 -15.6483 GPRESSAVG: 42804000 -68.4989 -17.4536 11.9954 -17.8896 37.0365 61.4714 12.111 59.4507 -15.9564 TIMING: 42804000 CPU: 38176.2, 0.00925473/step Wall: 38176.2, 0.00925473/step, 18.4992 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42804000 1872.1770 10492.8074 6909.3490 87.4991 -81449.5220 735.5269 0.0000 0.0000 24153.6439 -37198.5188 306.9476 -61352.1626 -37025.0056 310.1765 170.5230 198.0513 351298.1477 -16.5158 -15.8063 LDB: ============= START OF LOAD BALANCING ============== 38179.6 LDB: ============== END OF LOAD BALANCING =============== 38179.6 LDB: =============== DONE WITH MIGRATION ================ 38179.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38180 LDB: Largest compute 3084 load 0.042806 is 13.0% of average load 0.328862 LDB: Average compute 0.011216 is 3.4% of average load 0.328862 LDB: TIME 38180 LOAD: AVG 0.328862 MAX 0.361791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38180 LOAD: AVG 0.328862 MAX 0.361791 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38180 LOAD: AVG 0.328862 MAX 0.34647 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38180 LDB: =============== DONE WITH MIGRATION ================ 38180 Info: useSync: 1 useProxySync: 0 PRESSURE: 42804500 172.031 -234.03 345.656 -234.03 206.591 193.144 345.656 193.144 489.546 GPRESSURE: 42804500 214.772 -205.234 392.819 -100.91 198.117 199.335 241.426 136.414 470.222 PRESSAVG: 42804500 -47.5022 -31.529 -1.38698 -31.529 17.7515 18.5812 -1.38698 18.5812 10.6075 GPRESSAVG: 42804500 -47.3212 -33.3512 -1.30111 -31.2014 19.1592 18.1359 -0.8294 19.0511 10.4042 TIMING: 42804500 CPU: 38180.9, 0.00923789/step Wall: 38180.9, 0.00923789/step, 18.4642 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42804500 1941.1148 10596.5164 6938.2334 78.9261 -81840.0852 850.8310 0.0000 0.0000 24302.2585 -37132.2050 308.8363 -61434.4635 -36952.5401 310.4183 289.3894 294.3705 349204.4295 -6.3811 -5.9193 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 -405.082 -95.3232 209.543 -95.3232 -84.7584 299.298 209.543 299.298 -424.594 GPRESSURE: 42805000 -316.065 90.3504 164.267 -132.819 -79.669 330.722 137.313 217.057 -426.57 PRESSAVG: 42805000 -31.3734 0.921874 11.057 0.921874 72.9429 50.8672 11.057 50.8672 -12.8631 GPRESSAVG: 42805000 -30.8247 0.425416 12.6961 -0.690883 71.8372 51.3906 10.313 48.5756 -12.8393 TIMING: 42805000 CPU: 38185.5, 0.00928222/step Wall: 38185.5, 0.00928222/step, 18.5516 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42805000 1904.9837 10558.1708 6918.5022 89.5456 -81724.1768 564.2947 0.0000 0.0000 24399.1588 -37289.5210 310.0677 -61688.6797 -37110.7989 309.8254 -304.8114 -274.1016 349525.2181 9.5688 9.3910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42805000 PRESSURE: 42805500 435.942 -231.096 -155.29 -231.096 5.59653 317.71 -155.29 317.71 771.315 GPRESSURE: 42805500 420.229 -431.273 -65.8758 -296.768 160.277 273.387 -132.941 390.313 655.118 PRESSAVG: 42805500 -10.7005 -32.8817 -20.1578 -32.8817 15.7508 5.97701 -20.1578 5.97701 -37.0001 GPRESSAVG: 42805500 -11.5876 -32.7051 -18.9117 -35.9256 17.0515 4.80746 -19.0963 7.73084 -36.3689 TIMING: 42805500 CPU: 38190.2, 0.0092942/step Wall: 38190.2, 0.0092942/step, 18.5742 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42805500 1884.9388 10410.5151 6889.0343 78.6867 -81734.3196 726.6459 0.0000 0.0000 24643.1151 -37101.3838 313.1679 -61744.4989 -36918.1617 310.5500 404.2845 411.8747 350095.6742 -10.6499 -10.3017 LDB: ============= START OF LOAD BALANCING ============== 38194.5 LDB: ============== END OF LOAD BALANCING =============== 38194.5 LDB: =============== DONE WITH MIGRATION ================ 38194.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38194.8 LDB: Largest compute 3084 load 0.044386 is 13.5% of average load 0.329431 LDB: Average compute 0.011221 is 3.4% of average load 0.329431 LDB: TIME 38194.8 LOAD: AVG 0.329431 MAX 0.357739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38194.8 LOAD: AVG 0.329431 MAX 0.357739 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38194.8 LOAD: AVG 0.329431 MAX 0.347163 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38194.9 LDB: =============== DONE WITH MIGRATION ================ 38194.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42806000 220.674 -59.8108 163.689 -59.8108 206.93 -240.131 163.689 -240.131 226.056 GPRESSURE: 42806000 226.389 24.3168 265.914 -53.4844 198.082 -394.559 102.246 -145.524 220.186 PRESSAVG: 42806000 -33.7215 -5.03909 -6.6111 -5.03909 57.2389 -5.55967 -6.6111 -5.55967 12.8413 GPRESSAVG: 42806000 -33.3257 -3.68014 -5.45495 -3.59206 55.0953 -7.34241 -6.7178 -3.31647 14.5695 TIMING: 42806000 CPU: 38194.8, 0.00926918/step Wall: 38194.8, 0.00926918/step, 18.5229 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42806000 1938.4495 10408.8280 6919.7739 89.9542 -81649.2259 759.8355 0.0000 0.0000 24565.6229 -36966.7619 312.1831 -61532.3848 -36794.7207 310.8469 217.8866 214.8855 351469.6512 12.1196 12.1131 PRESSURE: 42806500 337.001 81.2839 126.035 81.2839 -81.8813 203.464 126.035 203.464 254.858 GPRESSURE: 42806500 194.552 121.7 190.375 -34.3264 86.151 276.449 -124.709 165.488 290.646 PRESSAVG: 42806500 -6.63553 24.7716 29.6168 24.7716 1.0117 97.8689 29.6168 97.8689 39.8182 GPRESSAVG: 42806500 -7.92442 26.1955 29.101 26.1675 2.14473 97.6373 29.1689 96.0853 37.887 TIMING: 42806500 CPU: 38199.4, 0.00924323/step Wall: 38199.4, 0.00924323/step, 18.4698 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42806500 1907.8679 10319.4737 6909.9593 87.2152 -81741.4735 847.1380 0.0000 0.0000 24499.6859 -37170.1334 311.3452 -61669.8193 -36997.4293 310.1955 169.9925 190.4496 351027.6909 11.3981 10.7025 PRESSURE: 42807000 -318.483 333.665 439.64 333.665 -605.058 524.551 439.64 524.551 -1484.6 GPRESSURE: 42807000 -408.94 189.297 480.856 307.663 -570.592 422.766 236.212 628.006 -1396.21 PRESSAVG: 42807000 18.8293 -60.0039 18.0755 -60.0039 -5.05951 83.9205 18.0755 83.9205 17.4854 GPRESSAVG: 42807000 16.9829 -60.7061 17.7357 -57.9886 -5.19704 83.2805 16.5151 86.2114 18.4113 TIMING: 42807000 CPU: 38204, 0.00925242/step Wall: 38204, 0.00925242/step, 18.4868 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42807000 1894.8937 10387.9468 6876.1633 99.0501 -81090.8703 245.6006 0.0000 0.0000 24505.6771 -37081.5386 311.4213 -61587.2157 -36904.6469 310.3547 -802.7141 -791.9132 350819.4618 10.4184 10.0657 LDB: ============= START OF LOAD BALANCING ============== 38209.3 LDB: ============== END OF LOAD BALANCING =============== 38209.3 LDB: =============== DONE WITH MIGRATION ================ 38209.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38209.6 LDB: Largest compute 3084 load 0.046826 is 14.2% of average load 0.329377 LDB: Average compute 0.011233 is 3.4% of average load 0.329377 LDB: TIME 38209.6 LOAD: AVG 0.329377 MAX 0.362798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38209.6 LOAD: AVG 0.329377 MAX 0.362798 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38209.6 LOAD: AVG 0.329377 MAX 0.345793 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38209.6 LDB: =============== DONE WITH MIGRATION ================ 38209.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42807500 -59.1033 183.345 -113.8 183.345 -563.823 -78.4414 -113.8 -78.4414 -408.379 GPRESSURE: 42807500 -57.0252 232.528 -82.4819 107.9 -482.936 -172.669 -139.632 -158.301 -415.1 PRESSAVG: 42807500 46.7665 -27.3392 26.6949 -27.3392 -33.5206 36.9027 26.6949 36.9027 20.903 GPRESSAVG: 42807500 48.3528 -26.034 26.51 -28.3722 -34.7326 37.4263 28.5794 35.2671 18.4937 TIMING: 42807500 CPU: 38208.7, 0.00926672/step Wall: 38208.7, 0.00926672/step, 18.5141 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42807500 1930.5443 10426.9412 6910.3748 93.6200 -80826.3393 209.8749 0.0000 0.0000 24232.1603 -37022.8238 307.9454 -61254.9840 -36841.1734 310.1144 -343.7684 -318.3537 351281.2833 11.3830 10.7046 PRESSURE: 42808000 152.788 -6.59731 -347.034 -6.59731 -567.289 -378.811 -347.034 -378.811 489.357 GPRESSURE: 42808000 162.092 7.19079 -332.338 39.4057 -410.989 -347.371 -240.955 -411.991 331.343 PRESSAVG: 42808000 29.5682 8.9931 2.3267 8.9931 12.8728 42.7718 2.3267 42.7718 -2.48488 GPRESSAVG: 42808000 29.4082 7.38832 1.02319 10.0409 13.6138 43.5242 3.82657 44.2337 -3.29067 TIMING: 42808000 CPU: 38213.3, 0.00922014/step Wall: 38213.3, 0.00922014/step, 18.4198 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42808000 1976.9083 10457.0868 6873.5487 93.7780 -81504.7954 642.9061 0.0000 0.0000 24666.1268 -36794.4407 313.4603 -61460.5675 -36622.3775 311.9803 24.9522 27.4817 350694.3968 13.3187 13.2438 PRESSURE: 42808500 -206.899 -45.8229 -19.175 -45.8229 -752.831 66.8211 -19.175 66.8211 29.4418 GPRESSURE: 42808500 -158.702 -25.4435 -14.5678 -121.568 -664.101 200.322 -26.2301 66.9683 -25.627 PRESSAVG: 42808500 -14.6979 -21.9318 -45.6792 -21.9318 7.56766 37.7225 -45.6792 37.7225 21.1685 GPRESSAVG: 42808500 -15.9365 -20.6344 -47.4267 -25.6203 6.55611 37.4521 -44.0613 34.8663 22.8197 TIMING: 42808500 CPU: 38217.9, 0.00929372/step Wall: 38217.9, 0.00929372/step, 18.5655 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42808500 1870.6213 10523.2682 6892.1802 91.1739 -81140.1532 322.5518 0.0000 0.0000 24361.2757 -37079.0821 309.5863 -61440.3578 -36902.9526 310.7625 -310.0958 -282.8101 351893.8440 4.6794 4.4798 LDB: ============= START OF LOAD BALANCING ============== 38224.1 LDB: ============== END OF LOAD BALANCING =============== 38224.1 LDB: =============== DONE WITH MIGRATION ================ 38224.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38224.5 LDB: Largest compute 3084 load 0.042083 is 12.8% of average load 0.328604 LDB: Average compute 0.011220 is 3.4% of average load 0.328604 LDB: TIME 38224.5 LOAD: AVG 0.328604 MAX 0.361137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38224.5 LOAD: AVG 0.328604 MAX 0.361137 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38224.5 LOAD: AVG 0.328604 MAX 0.346461 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38224.5 LDB: =============== DONE WITH MIGRATION ================ 38224.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42809000 259.951 -59.4528 152.62 -59.4528 -278.141 322.115 152.62 322.115 200.236 GPRESSURE: 42809000 271.496 -29.0542 141.387 -12.2186 -98.9273 362.237 245.987 171.408 125.34 PRESSAVG: 42809000 0.913258 -36.8987 20.4837 -36.8987 -14.0623 94.3678 20.4837 94.3678 -15.3151 GPRESSAVG: 42809000 2.91786 -38.6592 22.0605 -37.3157 -13.1558 93.6508 19.8788 93.7855 -14.681 TIMING: 42809000 CPU: 38222.6, 0.00931172/step Wall: 38222.6, 0.00931172/step, 18.6002 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42809000 1925.6817 10478.7690 6989.2511 81.1702 -81364.1736 611.3452 0.0000 0.0000 24534.1707 -36743.7856 311.7834 -61277.9563 -36573.7489 311.0723 60.6821 99.3031 351632.7627 -9.4880 -8.3063 PRESSURE: 42809500 -140.85 -167.176 240.244 -167.176 -137.4 -244.543 240.244 -244.543 -14.79 GPRESSURE: 42809500 62.2948 -180.747 386.298 -135.993 -63.902 -132.516 195.463 -387.292 -199.433 PRESSAVG: 42809500 -25.7099 -47.7615 19.97 -47.7615 -0.96152 -13.2814 19.97 -13.2814 0.989691 GPRESSAVG: 42809500 -25.7969 -48.3676 18.7951 -46.9382 -1.81347 -13.2151 20.7559 -14.2235 -0.0663615 TIMING: 42809500 CPU: 38227.2, 0.00918758/step Wall: 38227.2, 0.00918758/step, 18.3509 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42809500 1893.8132 10439.8479 6901.9338 86.0580 -81494.2482 698.8259 0.0000 0.0000 24345.3619 -37128.4076 309.3840 -61473.7695 -36945.2620 311.3752 -97.6800 -67.0134 351549.7664 -8.5606 -9.2256 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 287.801 -476.096 273.487 -476.096 249.794 468.974 273.487 468.974 -25.6754 GPRESSURE: 42810000 310.967 -416.622 124.93 -331.799 312.406 424.362 193.244 408.127 -55.8112 PRESSAVG: 42810000 18.4261 -109.913 -49.5553 -109.913 -26.2863 20.6861 -49.5553 20.6861 -18.1003 GPRESSAVG: 42810000 17.1521 -108.046 -48.6727 -111.503 -26.3283 19.3452 -49.0589 20.4731 -16.654 TIMING: 42810000 CPU: 38231.8, 0.00925219/step Wall: 38231.8, 0.00925219/step, 18.4787 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42810000 1871.7121 10538.3037 6904.7456 110.1931 -81494.2362 711.8043 0.0000 0.0000 24537.7129 -36819.7646 311.8284 -61357.4775 -36648.8485 310.9556 170.6398 189.1875 352038.4138 -8.6535 -8.6101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42810000 PRESSURE: 42810500 -68.8209 207.251 68.8096 207.251 341.838 -24.3076 68.8096 -24.3076 174.47 GPRESSURE: 42810500 -14.4806 134.683 -54.9952 110.585 345.117 -155.908 216.155 161.304 170.055 PRESSAVG: 42810500 54.1382 -30.9605 -35.7693 -30.9605 -38.5735 77.4581 -35.7693 77.4581 20.0186 GPRESSAVG: 42810500 53.9625 -29.9486 -35.091 -32.6533 -37.6117 77.2929 -34.9359 77.3814 19.286 TIMING: 42810500 CPU: 38236.4, 0.00926604/step Wall: 38236.4, 0.00926604/step, 18.5051 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42810500 1881.4692 10440.2269 6867.0562 98.2203 -81384.1260 831.1176 0.0000 0.0000 24316.6281 -36949.4077 309.0189 -61266.0357 -36770.6045 310.7678 149.1623 166.8970 351928.9026 11.8611 11.8789 LDB: ============= START OF LOAD BALANCING ============== 38238.9 LDB: ============== END OF LOAD BALANCING =============== 38238.9 LDB: =============== DONE WITH MIGRATION ================ 38238.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38239.3 LDB: Largest compute 1338 load 0.041069 is 12.5% of average load 0.329317 LDB: Average compute 0.011202 is 3.4% of average load 0.329317 LDB: TIME 38239.3 LOAD: AVG 0.329317 MAX 0.355549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38239.3 LOAD: AVG 0.329317 MAX 0.355549 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38239.3 LOAD: AVG 0.329317 MAX 0.347008 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38239.3 LDB: =============== DONE WITH MIGRATION ================ 38239.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42811000 322.046 269.468 -77.5155 269.468 213.338 12.0566 -77.5155 12.0566 686.982 GPRESSURE: 42811000 307.996 174.277 -137.007 99.4695 301.897 78.7188 -93.7528 48.3057 606.089 PRESSAVG: 42811000 -11.2777 -33.2654 19.5588 -33.2654 28.5433 31.304 19.5588 31.304 -28.824 GPRESSAVG: 42811000 -11.4786 -33.94 17.6382 -30.3942 28.9985 32.3109 19.671 31.727 -28.0214 TIMING: 42811000 CPU: 38241.1, 0.0092461/step Wall: 38241.1, 0.0092461/step, 18.4639 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42811000 1931.1664 10487.0435 6906.2039 82.1152 -81873.5581 836.6675 0.0000 0.0000 24370.2614 -37260.1003 309.7005 -61630.3617 -37078.9301 310.3867 407.4553 405.3275 350230.2622 -3.8528 -3.5005 PRESSURE: 42811500 -43.6112 -127.165 372.009 -127.165 -138.01 105.434 372.009 105.434 262.888 GPRESSURE: 42811500 110.484 50.6867 403.427 -139.22 -80.5977 121.013 212.624 77.7791 147.917 PRESSAVG: 42811500 62.1667 -13.6809 31.8036 -13.6809 -39.9067 -43.734 31.8036 -43.734 -18.1217 GPRESSAVG: 42811500 62.8151 -13.3484 30.4753 -15.0603 -39.8717 -41.9396 30.7059 -43.6124 -18.2322 TIMING: 42811500 CPU: 38245.7, 0.00924541/step Wall: 38245.7, 0.00924541/step, 18.4613 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42811500 1880.7796 10482.2118 6920.1167 98.2889 -81390.9362 428.9452 0.0000 0.0000 24348.1236 -37232.4705 309.4191 -61580.5941 -37050.1971 309.0588 27.0892 59.2678 349651.3583 1.3794 1.5704 PRESSURE: 42812000 -238.803 -221.632 264.055 -221.632 -368.332 -84.4228 264.055 -84.4228 -548.818 GPRESSURE: 42812000 -315.635 -211.76 186.414 -130.244 -288.459 -76.9566 170.681 -89.8953 -495.054 PRESSAVG: 42812000 15.3438 -12.8239 -12.9816 -12.8239 1.56559 25.4104 -12.9816 25.4104 -13.2761 GPRESSAVG: 42812000 16.0274 -11.5259 -13.326 -14.2763 1.02171 24.6436 -12.5939 25.4246 -12.6437 TIMING: 42812000 CPU: 38250.3, 0.00929356/step Wall: 38250.3, 0.00929356/step, 18.5561 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42812000 1919.5369 10441.3483 6917.0925 88.3336 -81450.0928 334.0925 0.0000 0.0000 24365.2848 -37384.4043 309.6372 -61749.6890 -37200.2999 310.0442 -385.3177 -366.3825 350063.1205 1.2111 1.4685 LDB: ============= START OF LOAD BALANCING ============== 38253.7 LDB: ============== END OF LOAD BALANCING =============== 38253.7 LDB: =============== DONE WITH MIGRATION ================ 38253.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38254.1 LDB: Largest compute 1184 load 0.043234 is 13.1% of average load 0.331229 LDB: Average compute 0.011282 is 3.4% of average load 0.331229 LDB: TIME 38254.1 LOAD: AVG 0.331229 MAX 0.357573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38254.1 LOAD: AVG 0.331229 MAX 0.357573 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38254.1 LOAD: AVG 0.331229 MAX 0.348936 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38254.1 LDB: =============== DONE WITH MIGRATION ================ 38254.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42812500 -115.466 117.372 20.3182 117.372 -341.192 -15.0465 20.3182 -15.0465 227.777 GPRESSURE: 42812500 -96.6256 170.505 -62.906 63.5751 -238.424 -239.974 -13.4344 247.942 150.465 PRESSAVG: 42812500 26.5516 -6.39099 -6.09147 -6.39099 -28.1623 0.14542 -6.09147 0.14542 -28.1676 GPRESSAVG: 42812500 28.9822 -6.35232 -7.03098 -5.87808 -26.689 0.32918 -6.45641 -1.38673 -29.6313 TIMING: 42812500 CPU: 38255, 0.00931404/step Wall: 38255, 0.00931404/step, 18.5957 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42812500 1932.5949 10472.1016 6883.8338 91.8522 -81675.1056 645.0158 0.0000 0.0000 24367.9384 -37281.7688 309.6709 -61649.7073 -37097.2584 309.8101 -76.2938 -61.5282 348694.5455 -9.9261 -9.1127 PRESSURE: 42813000 -80.2901 49.6284 -151.453 49.6284 -34.6828 -268.607 -151.453 -268.607 -285.484 GPRESSURE: 42813000 -33.1978 64.4588 -5.34543 -93.9168 -60.4482 -154.274 -163.185 -202.221 -199.153 PRESSAVG: 42813000 -2.72248 89.7434 33.7968 89.7434 18.3882 -51.4172 33.7968 -51.4172 15.5255 GPRESSAVG: 42813000 -3.94203 89.0118 34.4456 88.6847 17.3078 -51.8894 34.9419 -51.8567 17.3672 TIMING: 42813000 CPU: 38259.6, 0.00922807/step Wall: 38259.6, 0.00922807/step, 18.4228 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42813000 1885.1204 10466.5493 6881.5389 83.2523 -81545.8950 570.7257 0.0000 0.0000 24317.3531 -37341.3553 309.0281 -61658.7084 -37162.2751 309.8303 -133.4855 -97.5998 350802.1202 10.3971 10.2443 PRESSURE: 42813500 157.255 117.87 -77.0148 117.87 106.911 254.824 -77.0148 254.824 -275.38 GPRESSURE: 42813500 358.033 -136.634 -252.182 104.534 16.5411 271.619 -52.5779 31.6665 -307.158 PRESSAVG: 42813500 16.4347 -22.148 8.38379 -22.148 -8.33103 -29.2592 8.38379 -29.2592 17.2543 GPRESSAVG: 42813500 17.835 -22.0758 7.22481 -22.8025 -8.83678 -28.8732 6.63251 -28.8438 17.118 TIMING: 42813500 CPU: 38264.2, 0.00926149/step Wall: 38264.2, 0.0092615/step, 18.4883 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42813500 1888.7197 10550.0265 6920.9499 88.2984 -81687.7575 604.9806 0.0000 0.0000 24256.7517 -37378.0307 308.2580 -61634.7824 -37198.4471 309.1036 -3.7381 22.4720 350169.5946 8.4527 8.7054 LDB: ============= START OF LOAD BALANCING ============== 38268.6 LDB: ============== END OF LOAD BALANCING =============== 38268.6 LDB: =============== DONE WITH MIGRATION ================ 38268.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38268.9 LDB: Largest compute 3083 load 0.043668 is 13.2% of average load 0.330643 LDB: Average compute 0.011272 is 3.4% of average load 0.330643 LDB: TIME 38268.9 LOAD: AVG 0.330643 MAX 0.354085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38268.9 LOAD: AVG 0.330643 MAX 0.354085 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38268.9 LOAD: AVG 0.330643 MAX 0.348269 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38268.9 LDB: =============== DONE WITH MIGRATION ================ 38268.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42814000 -13.4085 6.49116 297.43 6.49116 -184.421 30.2214 297.43 30.2214 101.17 GPRESSURE: 42814000 37.9572 -3.0777 382.15 -16.5224 -185.057 49.8761 454.613 190.664 141.426 PRESSAVG: 42814000 11.7959 -28.1184 -9.77372 -28.1184 -11.6019 -35.0794 -9.77372 -35.0794 2.23367 GPRESSAVG: 42814000 10.2978 -29.461 -8.83493 -29.867 -11.5821 -36.485 -10.1578 -35.1994 2.56109 TIMING: 42814000 CPU: 38268.9, 0.00931752/step Wall: 38268.9, 0.00931751/step, 18.5988 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42814000 1885.8423 10457.4307 6881.9103 93.0305 -81502.1624 499.9483 0.0000 0.0000 24574.0335 -37109.9667 312.2900 -61684.0002 -36920.8723 310.7387 -32.2200 -1.8915 348882.6626 0.8092 0.4256 PRESSURE: 42814500 -109.565 215.238 548.853 215.238 218.796 -192.099 548.853 -192.099 236.004 GPRESSURE: 42814500 11.8763 158.86 552.949 250.967 124.046 -154.109 461.705 -222.587 249.36 PRESSAVG: 42814500 -16.2391 -4.97367 -13.3409 -4.97367 13.0389 36.9375 -13.3409 36.9375 9.64913 GPRESSAVG: 42814500 -14.9373 -3.53029 -13.6283 -1.30239 11.6087 39.1114 -13.0015 34.5787 9.08315 TIMING: 42814500 CPU: 38273.5, 0.0093133/step Wall: 38273.5, 0.0093133/step, 18.5891 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42814500 1861.1899 10447.1127 6908.8697 89.6482 -81744.8096 623.7172 0.0000 0.0000 24517.5573 -37296.7146 311.5723 -61814.2719 -37126.5277 309.8958 115.0787 128.4273 347624.0589 2.1496 1.9182 PRESSURE: 42815000 513.824 -243.47 270.094 -243.47 -4.16124 106.293 270.094 106.293 108.448 GPRESSURE: 42815000 535.271 -173.658 426.168 -336.998 98.4404 186.549 32.8344 14.666 22.0203 PRESSAVG: 42815000 50.5842 -38.7006 -51.8167 -38.7006 -22.8034 18.2123 -51.8167 18.2123 17.9731 GPRESSAVG: 42815000 48.8486 -40.7745 -51.2146 -37.5141 -23.1403 17.9331 -51.9142 21.2232 17.6792 TIMING: 42815000 CPU: 38278.2, 0.00928813/step Wall: 38278.2, 0.00928813/step, 18.5376 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42815000 1912.8569 10504.3448 6952.2747 88.0588 -81965.2623 1041.1260 0.0000 0.0000 24413.7357 -37052.8654 310.2529 -61466.6010 -36868.7127 310.2527 206.0371 218.5773 349112.3907 15.2513 14.4625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42815000 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 LDB: ============= START OF LOAD BALANCING ============== 38283.4 LDB: ============== END OF LOAD BALANCING =============== 38283.4 LDB: =============== DONE WITH MIGRATION ================ 38283.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38283.8 LDB: Largest compute 3084 load 0.045104 is 13.7% of average load 0.329472 LDB: Average compute 0.011233 is 3.4% of average load 0.329472 LDB: TIME 38283.8 LOAD: AVG 0.329472 MAX 0.358249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38283.8 LOAD: AVG 0.329472 MAX 0.358249 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38283.8 LOAD: AVG 0.329472 MAX 0.347179 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38283.8 LDB: =============== DONE WITH MIGRATION ================ 38283.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42815500 534.989 305.394 82.0388 305.394 72.6303 -194.615 82.0388 -194.615 108.179 GPRESSURE: 42815500 480.675 370.728 39.7164 175.927 113.365 -190.602 86.7821 -201.646 185.947 PRESSAVG: 42815500 44.62 -58.429 -22.695 -58.429 -60.1839 40.7024 -22.695 40.7024 -9.0415 GPRESSAVG: 42815500 44.2416 -57.861 -22.8343 -59.0448 -57.5587 42.8301 -21.7532 39.4647 -9.45147 TIMING: 42815500 CPU: 38282.8, 0.00928727/step Wall: 38282.8, 0.00928727/step, 18.5346 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42815500 1865.7122 10548.7281 6931.2367 78.6011 -81622.3331 726.6229 0.0000 0.0000 24607.9268 -36863.5053 312.7207 -61471.4321 -36698.0331 312.1752 238.5992 259.9954 349081.8272 -8.2018 -7.5895 PRESSURE: 42816000 713.79 -163.81 -305.523 -163.81 77.8377 317.315 -305.523 317.315 414.936 GPRESSURE: 42816000 696.716 -159.293 -432.076 -213.703 180.348 290.326 25.9896 265.967 413.756 PRESSAVG: 42816000 44.4212 -10.9468 -13.7097 -10.9468 -68.352 9.05321 -13.7097 9.05321 31.3098 GPRESSAVG: 42816000 44.9142 -10.8428 -13.101 -11.2919 -69.3952 7.74908 -9.79223 11.7389 31.6213 TIMING: 42816000 CPU: 38287.5, 0.0092474/step Wall: 38287.5, 0.0092474/step, 18.4537 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42816000 1909.5472 10483.1471 6892.8138 84.7636 -81380.8433 708.2205 0.0000 0.0000 24347.6742 -36954.6770 309.4134 -61302.3512 -36778.7543 311.2693 402.1878 430.2731 349771.9882 2.4597 2.3801 PRESSURE: 42816500 115.275 -279.218 -386.892 -279.218 -151.425 137.625 -386.892 137.625 60.8224 GPRESSURE: 42816500 144.62 -155.259 -388.43 -308.207 -275.895 -10.8783 -193.705 324.442 147.184 PRESSAVG: 42816500 -22.3409 -88.5131 -62.7006 -88.5131 8.33868 24.1223 -62.7006 24.1223 -20.2217 GPRESSAVG: 42816500 -21.9983 -88.1398 -62.4782 -88.5918 7.6107 24.9224 -65.6053 25.0583 -20.4652 TIMING: 42816500 CPU: 38292.1, 0.00921205/step Wall: 38292.1, 0.00921205/step, 18.3819 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42816500 1931.7588 10396.0975 6905.3258 87.5675 -81496.0782 653.2920 0.0000 0.0000 24376.1219 -37145.9146 309.7749 -61522.0365 -36975.9798 311.1877 8.2242 5.3028 348659.2802 -11.4080 -11.6176 LDB: ============= START OF LOAD BALANCING ============== 38298.2 LDB: ============== END OF LOAD BALANCING =============== 38298.2 LDB: =============== DONE WITH MIGRATION ================ 38298.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38298.6 LDB: Largest compute 3084 load 0.048146 is 14.6% of average load 0.329599 LDB: Average compute 0.011267 is 3.4% of average load 0.329599 LDB: TIME 38298.6 LOAD: AVG 0.329599 MAX 0.350325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38298.6 LOAD: AVG 0.329599 MAX 0.350325 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38298.6 LOAD: AVG 0.329599 MAX 0.346453 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38298.6 LDB: =============== DONE WITH MIGRATION ================ 38298.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42817000 200.382 43.2102 280.748 43.2102 261.833 -94.0574 280.748 -94.0574 28.8682 GPRESSURE: 42817000 342.56 -83.1797 185.196 44.6646 209.739 -143.565 100.738 -257.325 4.17638 PRESSAVG: 42817000 -2.07455 -63.8426 -46.5912 -63.8426 -18.761 16.4538 -46.5912 16.4538 -32.3094 GPRESSAVG: 42817000 -0.976355 -65.1601 -46.5148 -62.6923 -18.9849 17.9184 -45.9202 16.1044 -30.1411 TIMING: 42817000 CPU: 38296.7, 0.00925676/step Wall: 38296.7, 0.00925676/step, 18.4698 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42817000 1879.9401 10373.8325 6892.1723 90.7934 -81215.8001 420.8883 0.0000 0.0000 24558.9071 -36999.2663 312.0978 -61558.1734 -36823.5033 310.6046 163.6944 185.4918 348529.9851 -17.7150 -16.7008 PRESSURE: 42817500 -299.482 -157.872 -75.8472 -157.872 -275.768 169.002 -75.8472 169.002 -620.303 GPRESSURE: 42817500 -261.656 -208.284 -89.2407 -224.11 -234.342 298.005 -115.391 2.57963 -623.029 PRESSAVG: 42817500 25.1272 -66.3647 60.504 -66.3647 -32.6686 51.5995 60.504 51.5995 -6.09634 GPRESSAVG: 42817500 25.0623 -64.8865 61.6947 -66.5325 -32.3858 50.3875 60.7263 51.5926 -7.13051 TIMING: 42817500 CPU: 38301.3, 0.00926796/step Wall: 38301.3, 0.00926796/step, 18.4909 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42817500 1888.9401 10408.8454 6929.6994 85.3374 -81577.8742 618.6860 0.0000 0.0000 24569.7749 -37076.5909 312.2359 -61646.3658 -36897.0055 310.2947 -398.5173 -373.0090 349547.8046 -4.5459 -4.8180 PRESSURE: 42818000 11.0527 55.1161 347.61 55.1161 190.528 285.84 347.61 285.84 -281.871 GPRESSURE: 42818000 98.9837 -40.6388 437.095 111.548 134.027 333.788 336.359 339.885 -235.258 PRESSAVG: 42818000 17.1756 -67.2593 35.8582 -67.2593 -43.7979 60.824 35.8582 60.824 -3.31133 GPRESSAVG: 42818000 18.1873 -67.2148 37.2819 -67.171 -43.1862 61.959 36.2367 61.1288 -2.8201 TIMING: 42818000 CPU: 38306, 0.00929796/step Wall: 38306, 0.00929796/step, 18.5494 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42818000 1907.5051 10522.8074 6872.0655 86.4592 -81522.5913 584.6697 0.0000 0.0000 24333.8513 -37215.2332 309.2377 -61549.0845 -37039.4309 309.8071 -26.7635 -0.7492 350265.5249 -9.9779 -9.2730 PRESSURE: 42818500 -132.025 -138.483 426.901 -138.483 227.144 1.31499 426.901 1.31499 209.339 GPRESSURE: 42818500 -80.565 50.7496 539.943 -223.254 162.656 61.937 245.278 176.572 300.058 PRESSAVG: 42818500 14.7144 -36.815 -26.1294 -36.815 -26.0644 86.9188 -26.1294 86.9188 13.0401 GPRESSAVG: 42818500 15.3188 -37.7911 -25.4151 -35.7606 -26.9501 86.7915 -25.8859 87.0924 15.0435 TIMING: 42818500 CPU: 38310.6, 0.00930348/step Wall: 38310.6, 0.00930348/step, 18.5592 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42818500 1966.5266 10543.0067 6916.8250 106.0797 -81475.2245 534.0574 0.0000 0.0000 24465.8084 -36942.9207 310.9147 -61408.7292 -36761.5134 310.4156 101.4858 127.3828 349506.8498 0.5634 1.1374 LDB: ============= START OF LOAD BALANCING ============== 38313.1 LDB: ============== END OF LOAD BALANCING =============== 38313.1 LDB: =============== DONE WITH MIGRATION ================ 38313.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38313.5 LDB: Largest compute 3084 load 0.041876 is 12.7% of average load 0.330250 LDB: Average compute 0.011266 is 3.4% of average load 0.330250 LDB: TIME 38313.5 LOAD: AVG 0.33025 MAX 0.350938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38313.5 LOAD: AVG 0.33025 MAX 0.350938 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38313.5 LOAD: AVG 0.33025 MAX 0.347909 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38313.5 LDB: =============== DONE WITH MIGRATION ================ 38313.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42819000 24.6644 80.7095 -261.724 80.7095 -272.876 247.667 -261.724 247.667 -733.224 GPRESSURE: 42819000 -105.376 -86.0853 -154.904 237.375 -282.873 210.954 -256.704 435.684 -598.986 PRESSAVG: 42819000 18.038 -16.0987 39.6561 -16.0987 -42.4472 65.8736 39.6561 65.8736 1.34207 GPRESSAVG: 42819000 18.0813 -17.0947 38.6775 -16.0406 -41.6787 66.9158 37.8619 63.8744 1.93293 TIMING: 42819000 CPU: 38315.3, 0.00934462/step Wall: 38315.3, 0.00934462/step, 18.6399 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42819000 1904.6712 10479.8116 6930.2299 90.8444 -81765.5190 486.4231 0.0000 0.0000 24475.9680 -37397.5708 311.0438 -61873.5387 -37218.9274 310.1706 -327.1451 -329.0781 349620.3880 -7.6890 -7.2215 PRESSURE: 42819500 -557.114 -55.8508 74.7505 -55.8508 -94.7268 -522.3 74.7505 -522.3 126.733 GPRESSURE: 42819500 -481.839 -120.637 -32.0471 -35.9051 -33.7367 -575.712 105.875 -460.088 26.3692 PRESSAVG: 42819500 36.2368 3.1099 43.2249 3.1099 -40.3206 2.46918 43.2249 2.46918 -25.452 GPRESSAVG: 42819500 36.1799 1.32074 42.4887 3.56673 -39.7158 2.55042 43.8817 5.40585 -26.0172 TIMING: 42819500 CPU: 38319.9, 0.009292/step Wall: 38319.9, 0.009292/step, 18.5337 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42819500 1899.1072 10366.8901 6922.2021 88.4458 -81756.8839 628.4279 0.0000 0.0000 24369.0220 -37482.7889 309.6847 -61851.8109 -37291.8191 309.2637 -175.0360 -163.0689 348901.4016 -9.8453 -9.8510 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 253.982 -102.525 -197.096 -102.525 -141.159 172.872 -197.096 172.872 -236.161 GPRESSURE: 42820000 354.377 -179.188 -296.197 -208.116 -56.1852 203.811 -258.488 112.073 -354.951 PRESSAVG: 42820000 2.98944 -73.9467 1.89194 -73.9467 -15.4453 -39.6275 1.89194 -39.6275 3.69627 GPRESSAVG: 42820000 4.34755 -74.9442 0.589229 -75.474 -16.4881 -41.5769 0.0728364 -36.5662 4.24902 TIMING: 42820000 CPU: 38324.6, 0.00933327/step Wall: 38324.6, 0.00933327/step, 18.6147 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42820000 1932.5186 10449.2240 6881.8330 93.9148 -81755.4633 715.1623 0.0000 0.0000 24219.4385 -37463.3721 307.7838 -61682.8106 -37288.2343 308.7117 -41.1123 -18.9196 349119.0232 -2.9199 -2.6305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42820000 LDB: ============= START OF LOAD BALANCING ============== 38328 LDB: ============== END OF LOAD BALANCING =============== 38328 LDB: =============== DONE WITH MIGRATION ================ 38328 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38328.4 LDB: Largest compute 3084 load 0.044743 is 13.6% of average load 0.328869 LDB: Average compute 0.011243 is 3.4% of average load 0.328869 LDB: TIME 38328.4 LOAD: AVG 0.328869 MAX 0.357976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38328.4 LOAD: AVG 0.328869 MAX 0.357976 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38328.4 LOAD: AVG 0.328869 MAX 0.346611 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38328.4 LDB: =============== DONE WITH MIGRATION ================ 38328.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42820500 -217.499 303.077 -120.399 303.077 140.543 168.036 -120.399 168.036 -584.549 GPRESSURE: 42820500 -240.017 167.351 151.288 241.754 189.946 171.788 -248.082 103.057 -549.275 PRESSAVG: 42820500 -1.64078 12.7589 6.06665 12.7589 -60.8527 39.5798 6.06665 39.5798 17.9081 GPRESSAVG: 42820500 -3.03087 13.167 7.3612 12.6745 -62.2696 40.337 5.58824 39.2461 16.7176 TIMING: 42820500 CPU: 38329.3, 0.00931363/step Wall: 38329.3, 0.00931363/step, 18.5742 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42820500 1898.2555 10399.0242 6862.4763 87.9653 -81707.1644 634.2639 0.0000 0.0000 24279.4904 -37545.6889 308.5469 -61825.1793 -37369.4002 308.4500 -220.5016 -199.7820 350649.0777 -14.8618 -16.1943 PRESSURE: 42821000 -92.469 -215.517 56.1515 -215.517 -414.146 -269.981 56.1515 -269.981 -353.547 GPRESSURE: 42821000 35.7162 -115.622 170.883 -188.35 -376.779 -314.051 -45.6138 -29.2239 -419.374 PRESSAVG: 42821000 15.0549 -22.2239 49.6992 -22.2239 -55.9569 20.9386 49.6992 20.9386 0.984235 GPRESSAVG: 42821000 14.4997 -21.5084 49.1595 -22.5053 -55.7115 21.0653 49.3079 20.0375 1.59128 TIMING: 42821000 CPU: 38333.9, 0.00928955/step Wall: 38333.9, 0.00928955/step, 18.5249 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42821000 1913.1206 10414.7035 6871.5756 91.8496 -81600.6032 454.8578 0.0000 0.0000 24240.9376 -37613.5585 308.0570 -61854.4960 -37445.9514 308.2641 -286.7205 -253.4789 349259.0287 -13.3059 -13.2068 PRESSURE: 42821500 246.351 -148.385 -87.5791 -148.385 -282.767 -366.104 -87.5791 -366.104 -547.503 GPRESSURE: 42821500 252.337 -65.7573 26.2909 29.2172 -252.44 -410.503 -43.9059 -334.181 -587.589 PRESSAVG: 42821500 52.0911 -20.3708 6.66306 -20.3708 -29.2361 39.5477 6.66306 39.5477 12.3968 GPRESSAVG: 42821500 52.8522 -20.6483 8.98304 -19.9979 -29.5253 39.5199 6.61932 35.7335 14.0985 TIMING: 42821500 CPU: 38338.6, 0.00930887/step Wall: 38338.6, 0.00930887/step, 18.5621 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42821500 1855.9940 10344.3240 6943.6673 83.4421 -81519.1276 585.1085 0.0000 0.0000 24523.7230 -37182.8687 311.6507 -61706.5917 -37002.9801 309.2217 -194.6396 -195.8975 349860.0554 11.7506 12.4751 LDB: ============= START OF LOAD BALANCING ============== 38342.9 LDB: ============== END OF LOAD BALANCING =============== 38342.9 LDB: =============== DONE WITH MIGRATION ================ 38342.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38343.2 LDB: Largest compute 3084 load 0.043928 is 13.3% of average load 0.329983 LDB: Average compute 0.011296 is 3.4% of average load 0.329983 LDB: TIME 38343.2 LOAD: AVG 0.329983 MAX 0.35105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38343.3 LOAD: AVG 0.329983 MAX 0.35105 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38343.3 LOAD: AVG 0.329983 MAX 0.347509 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38343.3 LDB: =============== DONE WITH MIGRATION ================ 38343.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42822000 24.5081 125.362 385.224 125.362 5.846 -135.288 385.224 -135.288 -296.753 GPRESSURE: 42822000 72.0965 -50.1252 514.038 46.9332 -22.2074 -293.322 136.63 -36.1809 -345.049 PRESSAVG: 42822000 46.0173 -0.0835781 -11.4089 -0.0835781 -25.123 11.4329 -11.4089 11.4329 -2.6609 GPRESSAVG: 42822000 46.55 -1.67743 -12.4106 1.88891 -24.5546 10.2329 -10.9532 13.7127 -3.13225 TIMING: 42822000 CPU: 38343.2, 0.00930308/step Wall: 38343.2, 0.00930308/step, 18.5493 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42822000 1937.1069 10347.9711 6972.3121 80.5367 -81251.4973 412.2975 0.0000 0.0000 24386.7482 -37114.5247 309.9100 -61501.2729 -36934.3209 311.2373 -88.7997 -98.3866 348788.8371 6.0778 6.2877 PRESSURE: 42822500 211.134 1.7025 211.321 1.7025 -136.436 224.757 211.321 224.757 -1.71461 GPRESSURE: 42822500 280.994 40.0353 264.576 137.12 -125.568 203.573 -14.7524 85.4803 -2.2237 PRESSAVG: 42822500 25.772 -39.3646 -23.938 -39.3646 -0.30237 24.3859 -23.938 24.3859 -1.63908 GPRESSAVG: 42822500 26.1867 -39.8598 -22.2391 -40.1721 -1.48642 25.7183 -25.9763 22.3286 -0.161195 TIMING: 42822500 CPU: 38347.9, 0.00934584/step Wall: 38347.9, 0.00934584/step, 18.6333 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42822500 1892.3074 10479.9294 6914.6261 80.8640 -81098.2561 405.1103 0.0000 0.0000 24467.8493 -36857.5697 310.9406 -61325.4190 -36679.3629 310.9912 24.3278 51.0674 349676.3474 7.9435 8.1797 PRESSURE: 42823000 -175.73 145.631 -28.3981 145.631 293.811 248.901 -28.3981 248.901 24.4273 GPRESSURE: 42823000 -160.622 85.927 -101.527 33.0789 366.752 244.434 73.3871 325.122 18.5705 PRESSAVG: 42823000 -1.75834 22.4587 29.1172 22.4587 -42.1908 35.6377 29.1172 35.6377 25.3082 GPRESSAVG: 42823000 -1.06748 23.1684 30.0929 21.7749 -42.0909 35.4737 31.0317 37.0012 23.4186 TIMING: 42823000 CPU: 38352.5, 0.00928592/step Wall: 38352.5, 0.00928592/step, 18.5125 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42823000 1948.7682 10484.3762 6825.3391 95.5172 -81400.0828 735.1242 0.0000 0.0000 24364.8920 -36946.0659 309.6322 -61310.9579 -36773.5022 310.9438 47.5027 74.9000 350674.1782 -6.2136 -6.5799 LDB: ============= START OF LOAD BALANCING ============== 38357.8 LDB: ============== END OF LOAD BALANCING =============== 38357.8 LDB: =============== DONE WITH MIGRATION ================ 38357.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38358.2 LDB: Largest compute 3084 load 0.043978 is 13.3% of average load 0.330044 LDB: Average compute 0.011218 is 3.4% of average load 0.330044 LDB: TIME 38358.2 LOAD: AVG 0.330044 MAX 0.360433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38358.2 LOAD: AVG 0.330044 MAX 0.360433 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38358.2 LOAD: AVG 0.330044 MAX 0.347701 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38358.2 LDB: =============== DONE WITH MIGRATION ================ 38358.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42823500 -746.008 -42.9712 242.862 -42.9712 98.5866 268.736 242.862 268.736 277.891 GPRESSURE: 42823500 -548.716 -25.4341 283.625 -107.319 5.93761 245.324 101.713 176.06 233.906 PRESSAVG: 42823500 -60.625 -17.2776 -23.5702 -17.2776 24.1556 -3.69074 -23.5702 -3.69074 7.97702 GPRESSAVG: 42823500 -61.5133 -16.5093 -24.5203 -17.7767 23.4891 -2.92098 -21.6017 -5.47215 8.67296 TIMING: 42823500 CPU: 38357.2, 0.00929881/step Wall: 38357.2, 0.00929881/step, 18.5369 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42823500 1887.5426 10381.0144 6866.8592 84.7800 -81481.9328 640.3293 0.0000 0.0000 24391.6042 -37229.8031 309.9717 -61621.4073 -37049.8601 310.4318 -123.1767 -102.9574 351642.1134 -9.4974 -9.7837 PRESSURE: 42824000 307.333 343.674 254.017 343.674 476.755 -55.5071 254.017 -55.5071 -429.163 GPRESSURE: 42824000 220.54 190.045 208.404 401.18 443.828 -10.6509 284.428 -195.558 -310.953 PRESSAVG: 42824000 21.1533 -18.5535 -1.95237 -18.5535 -61.5083 60.331 -1.95237 60.331 20.9706 GPRESSAVG: 42824000 20.8242 -21.4774 -0.757094 -16.6474 -62.4161 58.4716 -3.74908 61.8284 21.4666 TIMING: 42824000 CPU: 38361.8, 0.00931714/step Wall: 38361.8, 0.00931714/step, 18.5722 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42824000 1895.9645 10462.0521 6897.1917 92.9962 -81537.0445 765.6735 0.0000 0.0000 24278.5097 -37144.6570 308.5345 -61423.1666 -36964.1504 309.1519 118.3081 117.8051 350609.3333 -6.4615 -6.7084 PRESSURE: 42824500 -578.646 -112.109 -82.9275 -112.109 -79.7712 203.741 -82.9275 203.741 -449.792 GPRESSURE: 42824500 -563.685 -74.3755 98.8427 -55.3553 -116.558 92.6208 22.14 118.583 -442.052 PRESSAVG: 42824500 -16.5724 -20.0253 -27.2296 -20.0253 -45.7654 -50.0091 -27.2296 -50.0091 -16.6255 GPRESSAVG: 42824500 -15.6671 -19.972 -25.8107 -21.0439 -46.9199 -50.4453 -25.5654 -50.301 -16.8517 TIMING: 42824500 CPU: 38366.5, 0.00934228/step Wall: 38366.5, 0.00934228/step, 18.621 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42824500 1944.9316 10499.5419 6915.3743 94.0693 -81315.2454 464.7062 0.0000 0.0000 24347.9632 -37048.6590 309.4171 -61396.6222 -36870.3143 310.1364 -369.4031 -374.0983 350291.0533 -26.3211 -26.4796 LDB: ============= START OF LOAD BALANCING ============== 38372.7 LDB: ============== END OF LOAD BALANCING =============== 38372.7 LDB: =============== DONE WITH MIGRATION ================ 38372.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38373 LDB: Largest compute 3083 load 0.043997 is 13.3% of average load 0.330901 LDB: Average compute 0.011238 is 3.4% of average load 0.330901 LDB: TIME 38373 LOAD: AVG 0.330901 MAX 0.358931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38373.1 LOAD: AVG 0.330901 MAX 0.358931 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38373.1 LOAD: AVG 0.330901 MAX 0.348797 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38373.1 LDB: =============== DONE WITH MIGRATION ================ 38373.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42825000 -55.4625 -43.427 366.558 -43.427 75.0037 -160.789 366.558 -160.789 -121.735 GPRESSURE: 42825000 10.3787 -145.719 364.994 -149.564 -46.9365 -92.998 432.299 -276.556 -20.6697 PRESSAVG: 42825000 -6.40556 -63.044 39.8467 -63.044 -15.2868 -28.7647 39.8467 -28.7647 36.85 GPRESSAVG: 42825000 -7.35857 -62.2825 38.5789 -59.8942 -13.7065 -28.7746 41.3792 -29.568 35.5525 TIMING: 42825000 CPU: 38371.2, 0.0092812/step Wall: 38371.2, 0.0092812/step, 18.4979 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42825000 1897.1765 10589.8914 6942.7715 86.6506 -81297.5743 526.1227 0.0000 0.0000 24221.0584 -37033.9032 307.8044 -61254.9616 -36857.0553 310.2341 -34.0647 -19.0759 350602.1870 5.0526 4.8291 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 -241.307 125.762 -33.2645 125.762 -139.696 119.662 -33.2645 119.662 301.417 GPRESSURE: 42825500 -245.48 28.8494 11.9169 2.28602 -74.8769 -21.9991 -48.9742 142.913 289.073 PRESSAVG: 42825500 -48.9219 -29.9244 14.9273 -29.9244 62.8828 25.7999 14.9273 25.7999 18.6693 GPRESSAVG: 42825500 -48.7079 -29.527 16.4204 -31.6763 60.8367 25.7598 15.2942 26.7131 19.1699 TIMING: 42825500 CPU: 38375.8, 0.00928632/step Wall: 38375.8, 0.00928633/step, 18.5069 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42825500 1939.9912 10592.0143 6890.9564 83.8794 -81288.0910 358.8350 0.0000 0.0000 24475.5609 -36946.8537 311.0386 -61422.4146 -36774.2699 310.2934 -26.5286 -10.4278 348586.7970 10.8768 10.4329 PRESSURE: 42826000 41.7415 211.762 152.049 211.762 -426.52 -192.199 152.049 -192.199 -211.633 GPRESSURE: 42826000 37.6117 99.6745 241.472 215.837 -344.822 -117.929 195.261 -421.952 -228.222 PRESSAVG: 42826000 10.2954 6.51587 2.57294 6.51587 -0.138621 29.47 2.57294 29.47 -2.25324 GPRESSAVG: 42826000 10.6715 5.64605 1.81247 8.97107 0.454801 26.914 3.05136 29.6803 -3.04618 TIMING: 42826000 CPU: 38380.4, 0.00922972/step Wall: 38380.4, 0.00922972/step, 18.3928 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42826000 1893.6455 10396.7918 6853.0587 83.2633 -81501.6091 582.0537 0.0000 0.0000 24485.8764 -37206.9198 311.1697 -61692.7962 -37022.6715 309.8623 -198.8038 -178.4775 350244.6472 2.6345 2.6934 PRESSURE: 42826500 -406.318 -44.6392 -439.752 -44.6392 -455.154 -145.234 -439.752 -145.234 -140.083 GPRESSURE: 42826500 -420.178 39.2849 -369.868 9.0192 -410.63 -218.3 -403.981 -216.676 -121.124 PRESSAVG: 42826500 16.7548 -76.9783 3.24123 -76.9783 -2.83668 0.937994 3.24123 0.937994 17.8465 GPRESSAVG: 42826500 17.2087 -74.2471 1.34867 -79.0116 -2.08533 0.245927 2.40292 1.02097 18.5465 TIMING: 42826500 CPU: 38385, 0.00923045/step Wall: 38385, 0.00923045/step, 18.393 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42826500 1941.9201 10393.3703 6842.9203 97.7995 -81755.6894 723.9522 0.0000 0.0000 24337.3738 -37418.3531 309.2825 -61755.7269 -37237.9639 309.1829 -333.8518 -317.3106 350098.2589 10.5882 11.2233 LDB: ============= START OF LOAD BALANCING ============== 38387.5 LDB: ============== END OF LOAD BALANCING =============== 38387.5 LDB: =============== DONE WITH MIGRATION ================ 38387.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38387.9 LDB: Largest compute 3084 load 0.044041 is 13.4% of average load 0.328678 LDB: Average compute 0.011224 is 3.4% of average load 0.328678 LDB: TIME 38387.9 LOAD: AVG 0.328678 MAX 0.356128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38387.9 LOAD: AVG 0.328678 MAX 0.356128 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38387.9 LOAD: AVG 0.328678 MAX 0.346197 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38387.9 LDB: =============== DONE WITH MIGRATION ================ 38387.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42827000 142.07 -102.873 432.108 -102.873 -386.548 88.9192 432.108 88.9192 84.1748 GPRESSURE: 42827000 171.494 169.687 498.54 -53.1596 -129.303 -115.232 288.144 37.1518 -77.1054 PRESSAVG: 42827000 17.3366 -2.53393 34.503 -2.53393 31.5002 10.7589 34.503 10.7589 19.8085 GPRESSAVG: 42827000 17.3425 -2.79292 34.1158 -3.74914 31.3442 11.4045 34.2414 14.1699 17.9221 TIMING: 42827000 CPU: 38389.7, 0.00926496/step Wall: 38389.7, 0.00926497/step, 18.4604 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42827000 1884.8673 10350.8965 6866.8224 93.7287 -81467.6742 521.0076 0.0000 0.0000 24365.7294 -37384.6223 309.6429 -61750.3517 -37210.1873 307.9874 -53.4345 -11.6381 349482.8009 22.8818 22.2029 PRESSURE: 42827500 -335.81 65.592 -73.3951 65.592 -797.267 -473.341 -73.3951 -473.341 154.689 GPRESSURE: 42827500 -234.867 -134.563 -6.85971 56.8892 -710.422 -434.805 -190.346 -554.333 -17.5723 PRESSAVG: 42827500 49.0468 -45.1352 32.7005 -45.1352 4.91385 -13.4628 32.7005 -13.4628 -28.1171 GPRESSAVG: 42827500 49.68 -45.9122 32.8847 -44.684 4.97328 -13.7447 31.2766 -13.8377 -27.8825 TIMING: 42827500 CPU: 38394.3, 0.00926065/step Wall: 38394.3, 0.00926065/step, 18.4506 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42827500 1979.6352 10467.2783 6946.7099 97.8959 -81331.9672 515.7585 0.0000 0.0000 24210.3156 -37114.3737 307.6678 -61324.6894 -36934.4242 310.3572 -326.1293 -320.9537 350448.9606 8.6145 8.9236 PRESSURE: 42828000 770.504 -100.728 263.132 -100.728 -267.945 145.283 263.132 145.283 509.033 GPRESSURE: 42828000 726.753 -169.177 0.933665 -62.9194 -40.274 143.708 298.979 -58.6329 347.966 PRESSAVG: 42828000 28.4108 -26.538 -6.00286 -26.538 -10.6411 -27.4483 -6.00286 -27.4483 -17.6256 GPRESSAVG: 42828000 27.6683 -26.4798 -6.59317 -27.491 -9.83633 -26.8383 -6.87606 -26.1231 -15.6113 TIMING: 42828000 CPU: 38398.9, 0.00925209/step Wall: 38398.9, 0.00925209/step, 18.4322 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42828000 1934.4317 10590.1777 6893.5955 88.2239 -81488.2193 555.6731 0.0000 0.0000 24534.9062 -36891.2112 311.7928 -61426.1174 -36720.4959 310.6562 337.1971 344.8152 349278.3838 0.0481 0.7402 LDB: ============= START OF LOAD BALANCING ============== 38402.3 LDB: ============== END OF LOAD BALANCING =============== 38402.3 LDB: =============== DONE WITH MIGRATION ================ 38402.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38402.7 LDB: Largest compute 3083 load 0.047996 is 14.5% of average load 0.330064 LDB: Average compute 0.011257 is 3.4% of average load 0.330064 LDB: TIME 38402.7 LOAD: AVG 0.330064 MAX 0.351782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38402.7 LOAD: AVG 0.330064 MAX 0.351782 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38402.7 LOAD: AVG 0.330064 MAX 0.347947 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38402.7 LDB: =============== DONE WITH MIGRATION ================ 38402.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42828500 422.291 -246.092 45.0124 -246.092 -39.879 -40.0011 45.0124 -40.0011 44.1794 GPRESSURE: 42828500 401.315 -146.031 123.006 -321.312 8.66427 30.57 13.8815 27.158 118.507 PRESSAVG: 42828500 8.2666 52.6432 2.93615 52.6432 21.1113 -65.2615 2.93615 -65.2615 22.4849 GPRESSAVG: 42828500 9.11168 52.5526 3.06065 53.9324 22.993 -66.7539 5.52381 -63.6198 19.9123 TIMING: 42828500 CPU: 38403.6, 0.00929103/step Wall: 38403.6, 0.00929102/step, 18.5085 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42828500 1921.0201 10583.6197 6830.2653 95.8463 -81471.3681 737.3821 0.0000 0.0000 24438.1376 -36865.0969 310.5630 -61303.2345 -36694.0819 311.5816 142.1971 176.1622 349960.9537 17.2876 17.3390 PRESSURE: 42829000 17.3355 294.176 -369.369 294.176 -150.598 87.7277 -369.369 87.7277 131.454 GPRESSURE: 42829000 -35.2486 170.892 -227.151 375.841 -110.153 207.546 -268.667 111.232 185.733 PRESSAVG: 42829000 8.52967 34.5761 18.1976 34.5761 -1.61513 -30.1636 18.1976 -30.1636 -39.8457 GPRESSAVG: 42829000 9.06334 33.338 18.0081 35.4713 -2.96033 -28.8015 19.3639 -29.1664 -39.5988 TIMING: 42829000 CPU: 38408.2, 0.00926389/step Wall: 38408.2, 0.00926389/step, 18.4532 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42829000 1920.8044 10422.3375 6851.2584 83.9519 -81222.6408 631.7758 0.0000 0.0000 24563.7358 -36748.7770 312.1592 -61312.5128 -36575.3975 311.6873 -0.6027 13.4436 350592.8353 -10.9770 -11.1653 PRESSURE: 42829500 -646.868 84.2723 -165.558 84.2723 -621.657 48.8184 -165.558 48.8184 -111.346 GPRESSURE: 42829500 -488.221 74.7246 -70.9482 101.131 -618.884 -41.5754 -37.0182 -122.253 -251.15 PRESSAVG: 42829500 -7.31637 -40.2206 7.18967 -40.2206 -7.06883 -30.8274 7.18967 -30.8274 -8.81078 GPRESSAVG: 42829500 -8.15218 -40.0841 8.48443 -39.3003 -7.1264 -33.5378 8.14088 -31.3862 -8.08663 TIMING: 42829500 CPU: 38412.8, 0.00930702/step Wall: 38412.8, 0.00930702/step, 18.5378 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42829500 1934.0604 10390.3725 6869.5436 100.9848 -81136.2626 603.8834 0.0000 0.0000 24377.9027 -36859.5153 309.7976 -61237.4179 -36676.5011 312.1446 -459.9571 -452.7516 349689.3824 -7.7320 -7.7884 LDB: ============= START OF LOAD BALANCING ============== 38417.2 LDB: ============== END OF LOAD BALANCING =============== 38417.2 LDB: =============== DONE WITH MIGRATION ================ 38417.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38417.5 LDB: Largest compute 3083 load 0.042711 is 13.0% of average load 0.328438 LDB: Average compute 0.011235 is 3.4% of average load 0.328438 LDB: TIME 38417.5 LOAD: AVG 0.328438 MAX 0.356065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38417.5 LOAD: AVG 0.328438 MAX 0.356065 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38417.6 LOAD: AVG 0.328438 MAX 0.344959 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38417.6 LDB: =============== DONE WITH MIGRATION ================ 38417.6 Info: useSync: 1 useProxySync: 0 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 38.9469 333.12 -17.7469 333.12 -297.474 -392.765 -17.7469 -392.765 272.962 GPRESSURE: 42830000 115.662 311.267 -108.872 163.219 -483.316 -198.878 -38.4007 -254.287 393.636 PRESSAVG: 42830000 20.838 -76.7933 -21.0812 -76.7933 -16.6741 -52.2395 -21.0812 -52.2395 11.0487 GPRESSAVG: 42830000 20.315 -75.8487 -20.844 -78.324 -16.0634 -51.2913 -21.9507 -53.4846 10.4926 TIMING: 42830000 CPU: 38417.5, 0.00936643/step Wall: 38417.5, 0.00936643/step, 18.6548 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42830000 1923.0044 10352.3832 6839.0639 92.3574 -81135.9345 588.1452 0.0000 0.0000 24416.1686 -36924.8119 310.2838 -61340.9805 -36738.1438 311.1682 4.8116 8.6608 349917.5077 5.0709 4.9147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42830000 PRESSURE: 42830500 -277.463 88.593 89.324 88.593 -368.799 23.849 89.324 23.849 264.079 GPRESSURE: 42830500 -222.659 155.253 222.668 8.80618 -212.146 -133.417 112.6 -34.1356 150.421 PRESSAVG: 42830500 -7.90485 -7.93359 -58.2122 -7.93359 -5.47839 41.7903 -58.2122 41.7903 32.1722 GPRESSAVG: 42830500 -8.08797 -9.41841 -58.595 -8.17428 -5.73667 40.1782 -58.5057 41.5458 31.4741 TIMING: 42830500 CPU: 38422.2, 0.00925009/step Wall: 38422.2, 0.00925009/step, 18.4218 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42830500 1870.7675 10381.8436 6865.2333 82.3006 -81376.8532 426.7915 0.0000 0.0000 24568.5931 -37181.3237 312.2209 -61749.9168 -37008.5475 309.9320 -127.3942 -94.7949 349543.8914 6.2630 5.8831 PRESSURE: 42831000 143.385 -83.4895 248.403 -83.4895 653.843 149.287 248.403 149.287 -513.58 GPRESSURE: 42831000 151.702 -128.424 333.764 -65.487 593.965 53.2431 152.975 328.861 -464.11 PRESSAVG: 42831000 -20.5681 -9.5283 -0.567855 -9.5283 75.1528 9.67683 -0.567855 9.67683 21.668 GPRESSAVG: 42831000 -18.28 -10.5744 -0.531053 -8.2256 73.652 12.3956 -0.000928077 8.72169 22.7742 TIMING: 42831000 CPU: 38426.8, 0.00929627/step Wall: 38426.8, 0.00929627/step, 18.5125 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42831000 1908.9004 10360.8110 6866.0307 75.7266 -81419.1863 626.1808 0.0000 0.0000 24292.9991 -37288.5377 308.7186 -61581.5368 -37115.5557 309.3793 94.5492 93.8523 349216.4112 25.4176 26.0488 LDB: ============= START OF LOAD BALANCING ============== 38432.1 LDB: ============== END OF LOAD BALANCING =============== 38432.1 LDB: =============== DONE WITH MIGRATION ================ 38432.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38432.4 LDB: Largest compute 3084 load 0.045805 is 13.9% of average load 0.329256 LDB: Average compute 0.011243 is 3.4% of average load 0.329256 LDB: TIME 38432.4 LOAD: AVG 0.329256 MAX 0.357092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38432.4 LOAD: AVG 0.329256 MAX 0.357092 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38432.5 LOAD: AVG 0.329256 MAX 0.346842 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38432.5 LDB: =============== DONE WITH MIGRATION ================ 38432.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42831500 226.022 -251.353 -269.939 -251.353 437.676 -160.438 -269.939 -160.438 -311.201 GPRESSURE: 42831500 244.822 -180.328 -98.2506 -329.883 406.714 -161.596 -72.2453 -51.2492 -286.44 PRESSAVG: 42831500 -27.3289 -22.1997 -61.8362 -22.1997 56.4575 6.3546 -61.8362 6.3546 3.02691 GPRESSAVG: 42831500 -27.5998 -20.1228 -60.7419 -23.4517 56.547 3.85183 -63.2627 9.08173 4.52673 TIMING: 42831500 CPU: 38431.5, 0.00935666/step Wall: 38431.5, 0.00935666/step, 18.6315 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42831500 1886.1867 10367.4288 6889.3425 106.2229 -81489.7070 593.4761 0.0000 0.0000 24386.6674 -37260.3826 309.9089 -61647.0499 -37079.4405 310.0030 117.4991 121.6987 350105.7694 10.7185 11.1580 PRESSURE: 42832000 70.2874 69.9379 -40.0319 69.9379 22.5821 -470.189 -40.0319 -470.189 -78.4459 GPRESSURE: 42832000 200.315 -70.8484 20.8698 38.5579 23.5016 -362.725 -108.004 -311.416 -153.562 PRESSAVG: 42832000 -36.0157 -33.5358 -43.1216 -33.5358 39.635 30.971 -43.1216 30.971 -15.8797 GPRESSAVG: 42832000 -34.6642 -34.1057 -43.0671 -34.3301 38.7542 31.1609 -43.3537 30.3536 -16.0258 TIMING: 42832000 CPU: 38436.1, 0.00924769/step Wall: 38436.1, 0.00924769/step, 18.4132 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42832000 1878.1641 10365.6281 6903.9427 86.3014 -81138.8487 383.4326 0.0000 0.0000 24370.3478 -37151.0320 309.7016 -61521.3799 -36973.6264 309.1192 4.8079 23.4184 350338.2308 -4.0868 -3.9786 PRESSURE: 42832500 -426.616 134.51 3.80708 134.51 -308.27 -462.881 3.80708 -462.881 -262.093 GPRESSURE: 42832500 -538.278 139.844 -39.258 -70.1604 -122.794 -412.217 19.6151 -315.39 -315.266 PRESSAVG: 42832500 -113.283 -24.2036 34.5437 -24.2036 79.335 -30.7385 34.5437 -30.7385 -1.55824 GPRESSAVG: 42832500 -112.156 -24.4626 34.6132 -24.3613 80.7073 -30.5507 35.2963 -27.5023 -1.65893 TIMING: 42832500 CPU: 38440.8, 0.00929376/step Wall: 38440.8, 0.00929376/step, 18.5036 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42832500 1958.0971 10507.6776 6833.8484 79.3806 -81544.7671 726.9928 0.0000 0.0000 24543.9354 -36894.8352 311.9075 -61438.7706 -36720.2438 310.6810 -332.3262 -325.4461 350761.3718 -11.8353 -11.0359 LDB: ============= START OF LOAD BALANCING ============== 38446.9 LDB: ============== END OF LOAD BALANCING =============== 38446.9 LDB: =============== DONE WITH MIGRATION ================ 38446.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38447.3 LDB: Largest compute 3084 load 0.047027 is 14.3% of average load 0.329807 LDB: Average compute 0.011263 is 3.4% of average load 0.329807 LDB: TIME 38447.3 LOAD: AVG 0.329807 MAX 0.358885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38447.3 LOAD: AVG 0.329807 MAX 0.358885 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38447.3 LOAD: AVG 0.329807 MAX 0.34757 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38447.3 LDB: =============== DONE WITH MIGRATION ================ 38447.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42833000 -197.737 -248.158 207.521 -248.158 -613.436 335.143 207.521 335.143 166.469 GPRESSURE: 42833000 -253.412 77.591 294.178 -314.483 -470.116 232.617 116.352 417.369 167.179 PRESSAVG: 42833000 -43.2822 -44.8439 11.6967 -44.8439 39.3611 65.1463 11.6967 65.1463 -4.85955 GPRESSAVG: 42833000 -43.2955 -43.7956 10.281 -44.4514 40.0516 65.5579 9.89396 64.5349 -4.58113 TIMING: 42833000 CPU: 38445.4, 0.00925516/step Wall: 38445.4, 0.00925516/step, 18.4255 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42833000 1947.3386 10456.9706 6879.8763 97.3879 -81329.3046 439.5326 0.0000 0.0000 24276.2930 -37231.9055 308.5063 -61508.1986 -37062.1139 309.3299 -214.9015 -185.4500 349634.6881 -2.9269 -2.6083 PRESSURE: 42833500 -328.48 76.4491 202.906 76.4491 28.1109 44.8523 202.906 44.8523 -57.0233 GPRESSURE: 42833500 -200.005 90.4034 165.55 146.85 -13.3523 -6.87253 198.148 206.27 -16.7169 PRESSAVG: 42833500 -1.60725 -79.0154 57.2054 -79.0154 34.3094 33.5254 57.2054 33.5254 5.30456 GPRESSAVG: 42833500 -0.747222 -79.4276 55.7946 -80.2709 33.4447 34.4499 56.4399 33.5946 6.17379 TIMING: 42833500 CPU: 38450, 0.00925922/step Wall: 38450, 0.00925922/step, 18.4323 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42833500 1863.1610 10460.1105 6935.0434 92.1763 -81366.2485 576.0542 0.0000 0.0000 24210.0268 -37229.6761 307.6642 -61439.7030 -37058.1466 310.0779 -119.1308 -76.6913 350661.1378 12.6689 12.9571 PRESSURE: 42834000 453.88 -238.579 -252.977 -238.579 312.511 203.105 -252.977 203.105 226.482 GPRESSURE: 42834000 590.16 -121.41 -209.176 -313.97 305.756 183.371 -121.48 112.18 143.287 PRESSAVG: 42834000 15.6316 -105.064 6.1552 -105.064 -9.71962 3.7661 6.1552 3.7661 22.3241 GPRESSAVG: 42834000 15.1675 -104.931 6.7475 -102.738 -10.2036 2.12452 6.40004 3.86992 21.3476 TIMING: 42834000 CPU: 38454.6, 0.00927773/step Wall: 38454.6, 0.00927773/step, 18.4678 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42834000 1933.6848 10316.0552 6923.4763 96.6892 -81411.7227 678.0261 0.0000 0.0000 24293.0606 -37170.7305 308.7194 -61463.7911 -36989.2917 308.9998 330.9576 346.4009 349489.6157 9.4120 8.7705 PRESSURE: 42834500 -445.804 -139.463 279.081 -139.463 -48.2166 -5.22192 279.081 -5.22192 -43.7523 GPRESSURE: 42834500 -504.197 -187.735 231.956 -83.5663 -41.2634 -68.3734 231.487 10.0686 56.0329 PRESSAVG: 42834500 -4.60361 0.296013 -56.2742 0.296013 39.4352 -33.4275 -56.2742 -33.4275 26.425 GPRESSAVG: 42834500 -4.52256 -0.962414 -57.7214 -0.315441 40.4256 -33.3103 -56.2225 -33.3097 25.8413 TIMING: 42834500 CPU: 38459.3, 0.00929199/step Wall: 38459.3, 0.00929199/step, 18.4949 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42834500 1911.9822 10380.5735 6936.1011 96.2503 -81219.7172 383.9414 0.0000 0.0000 24486.0953 -37024.7733 311.1725 -61510.8687 -36836.9599 309.7645 -179.2576 -163.1425 348815.3359 20.4189 20.5814 LDB: ============= START OF LOAD BALANCING ============== 38461.8 LDB: ============== END OF LOAD BALANCING =============== 38461.8 LDB: =============== DONE WITH MIGRATION ================ 38461.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38462.1 LDB: Largest compute 3020 load 0.044358 is 13.4% of average load 0.330753 LDB: Average compute 0.011279 is 3.4% of average load 0.330753 LDB: TIME 38462.1 LOAD: AVG 0.330753 MAX 0.352554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38462.1 LOAD: AVG 0.330753 MAX 0.352554 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38462.1 LOAD: AVG 0.330753 MAX 0.34855 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38462.1 LDB: =============== DONE WITH MIGRATION ================ 38462.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42835000 -280.692 -15.554 17.9764 -15.554 -84.0009 45.4517 17.9764 45.4517 -419.058 GPRESSURE: 42835000 -292.04 67.8054 40.0935 -105.122 -34.3298 4.60631 198.539 -105.548 -365.284 PRESSAVG: 42835000 21.273 -17.4453 -33.5847 -17.4453 8.42375 23.6632 -33.5847 23.6632 14.1706 GPRESSAVG: 42835000 21.485 -18.6897 -32.9134 -17.7221 9.7544 23.7654 -33.0825 23.6254 12.8777 TIMING: 42835000 CPU: 38464, 0.00933528/step Wall: 38464, 0.00933528/step, 18.5798 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42835000 1883.5844 10499.5468 6904.7689 84.7091 -81468.0327 721.1915 0.0000 0.0000 24433.2558 -36940.9762 310.5010 -61374.2320 -36772.2528 311.1465 -261.2504 -230.5512 351696.8669 14.6224 14.7057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42835000 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: 42835500 -32.2812 -336.449 -136.37 -336.449 -130.961 209.397 -136.37 209.397 57.8082 GPRESSURE: 42835500 19.3345 -302.955 -144.054 -340.764 -4.43798 -127.011 -93.2654 87.8315 -62.0942 PRESSAVG: 42835500 -61.5568 -30.5659 9.15568 -30.5659 10.8455 61.3151 9.15568 61.3151 -25.2587 GPRESSAVG: 42835500 -63.05 -28.1134 9.35067 -29.7537 10.7448 60.7141 10.0643 63.6175 -25.5552 TIMING: 42835500 CPU: 38468.6, 0.00936853/step Wall: 38468.6, 0.00936853/step, 18.6447 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42835500 1915.1922 10435.5370 6914.6065 90.2310 -81549.5806 704.6850 0.0000 0.0000 24316.7473 -37172.5815 309.0204 -61489.3288 -37001.5026 310.2464 -35.1447 -15.7326 351038.3196 -25.3233 -25.9535 PRESSURE: 42836000 -616.102 18.6616 206.076 18.6616 -254.561 278.802 206.076 278.802 -336.864 GPRESSURE: 42836000 -582.62 7.16456 170.66 -36.3413 -303.063 170.72 76.5585 61.5614 -220.316 PRESSAVG: 42836000 16.7462 -13.2766 0.775537 -13.2766 -28.2188 41.2219 0.775537 41.2219 6.2683 GPRESSAVG: 42836000 18.0364 -11.7411 -0.442497 -13.8109 -30.2107 41.6699 -0.447586 40.0166 5.98042 TIMING: 42836000 CPU: 38473.3, 0.0092326/step Wall: 38473.3, 0.0092326/step, 18.3729 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42836000 1882.3683 10488.7662 6894.1811 86.9539 -81513.6442 667.8130 0.0000 0.0000 24549.2062 -36944.3556 311.9745 -61493.5617 -36767.1342 310.1762 -402.5090 -368.6664 352066.4454 -1.7348 -2.0646 LDB: ============= START OF LOAD BALANCING ============== 38476.6 LDB: ============== END OF LOAD BALANCING =============== 38476.6 LDB: =============== DONE WITH MIGRATION ================ 38476.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38477 LDB: Largest compute 3083 load 0.041499 is 12.6% of average load 0.329267 LDB: Average compute 0.011231 is 3.4% of average load 0.329267 LDB: TIME 38477 LOAD: AVG 0.329267 MAX 0.350545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38477 LOAD: AVG 0.329267 MAX 0.350545 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38477 LOAD: AVG 0.329267 MAX 0.347118 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38477 LDB: =============== DONE WITH MIGRATION ================ 38477 Info: useSync: 1 useProxySync: 0 PRESSURE: 42836500 219.054 -61.6502 48.2118 -61.6502 15.2649 -262.99 48.2118 -262.99 -144.274 GPRESSURE: 42836500 208.925 -207.758 9.66359 57.427 -29.4112 -293.775 160.155 -153.281 -2.53491 PRESSAVG: 42836500 0.0960378 -4.65102 21.4407 -4.65102 -13.7758 -0.903472 21.4407 -0.903471 -3.09704 GPRESSAVG: 42836500 0.351594 -5.63939 22.8162 -4.29099 -13.8039 0.404603 19.6185 -1.97381 -4.19359 TIMING: 42836500 CPU: 38477.9, 0.00929104/step Wall: 38477.9, 0.00929104/step, 18.4879 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42836500 1861.6244 10420.7595 6873.0656 92.8749 -81709.3523 728.9713 0.0000 0.0000 24325.1075 -37406.9493 309.1266 -61732.0567 -37219.1894 309.4465 30.0151 58.9928 350859.3862 -5.5923 -5.8820 PRESSURE: 42837000 -193.311 -206.182 159.616 -206.182 135.092 -331.695 159.616 -331.695 -286.04 GPRESSURE: 42837000 -204.967 -191.626 155.327 -229.934 215.223 -205.383 111.015 -414.932 -275.936 PRESSAVG: 42837000 -57.4958 -3.18477 6.01018 -3.18477 37.7729 -48.661 6.01018 -48.661 -18.2182 GPRESSAVG: 42837000 -58.7533 -5.9751 7.00652 -2.84382 36.2209 -49.3837 4.64199 -46.6581 -17.9166 TIMING: 42837000 CPU: 38482.5, 0.00923559/step Wall: 38482.5, 0.00923559/step, 18.3763 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42837000 1937.7136 10390.5362 6945.5561 88.3982 -81412.0620 691.6578 0.0000 0.0000 24554.6426 -36803.5574 312.0436 -61358.2001 -36617.8693 310.8653 -114.7529 -88.5600 351013.9632 -12.6470 -13.4830 PRESSURE: 42837500 -498.914 -118.553 6.98865 -118.553 -52.4229 -33.6931 6.98865 -33.6931 -565.747 GPRESSURE: 42837500 -550.143 -36.3125 95.933 -191.823 68.795 -50.6769 -24.7434 36.9533 -609.334 PRESSAVG: 42837500 0.0311432 -36.4086 57.9104 -36.4086 28.4205 -39.9216 57.9104 -39.9216 -11.6321 GPRESSAVG: 42837500 -1.15821 -37.6566 58.3439 -36.699 29.9546 -41.1245 58.8048 -41.4448 -11.7664 TIMING: 42837500 CPU: 38487.1, 0.00924028/step Wall: 38487.1, 0.00924028/step, 18.3843 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42837500 1940.4901 10431.7531 6919.2451 80.3258 -81674.5213 786.6248 0.0000 0.0000 24481.1061 -37034.9763 311.1091 -61516.0824 -36853.4239 311.3023 -372.3614 -363.5607 350445.0160 5.6065 5.6767 LDB: ============= START OF LOAD BALANCING ============== 38491.5 LDB: ============== END OF LOAD BALANCING =============== 38491.5 LDB: =============== DONE WITH MIGRATION ================ 38491.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38491.8 LDB: Largest compute 458 load 0.042518 is 12.9% of average load 0.328605 LDB: Average compute 0.011167 is 3.4% of average load 0.328605 LDB: TIME 38491.8 LOAD: AVG 0.328605 MAX 0.357969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38491.8 LOAD: AVG 0.328605 MAX 0.357969 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38491.8 LOAD: AVG 0.328605 MAX 0.34608 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38491.8 LDB: =============== DONE WITH MIGRATION ================ 38491.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42838000 302.943 170.373 132.74 170.373 -237.257 92.0301 132.74 92.0301 -195.656 GPRESSURE: 42838000 267.844 165.018 66.3431 276.12 -162.249 217.552 41.1748 -69.1891 -104.704 PRESSAVG: 42838000 10.6836 -41.2485 -6.07044 -41.2485 -34.4678 -32.5009 -6.07044 -32.5009 -4.5811 GPRESSAVG: 42838000 9.00493 -40.107 -6.69971 -40.7014 -33.8838 -33.6132 -7.53249 -32.6754 -3.123 TIMING: 42838000 CPU: 38491.8, 0.00926165/step Wall: 38491.8, 0.00926165/step, 18.4255 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42838000 1914.6516 10439.9333 6911.4457 87.8969 -81454.5160 745.0659 0.0000 0.0000 24229.4003 -37126.1223 307.9104 -61355.5226 -36946.8077 310.2581 -43.3231 0.2971 351042.5815 -9.4551 -9.3340 PRESSURE: 42838500 -300.94 -94.8322 233.591 -94.8322 -188.494 -13.7603 233.591 -13.7603 -158.836 GPRESSURE: 42838500 -249.311 -10.7826 360.264 -128.773 -143.762 5.88185 222.67 53.7802 -166.228 PRESSAVG: 42838500 9.75912 6.88043 65.6347 6.88043 0.153748 -36.956 65.6347 -36.956 6.32047 GPRESSAVG: 42838500 11.7757 4.86805 67.4455 6.68373 -0.983108 -37.2806 66.8059 -37.7177 5.784 TIMING: 42838500 CPU: 38496.4, 0.00926692/step Wall: 38496.4, 0.00926692/step, 18.4347 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42838500 1875.1821 10320.2384 6912.4754 84.4882 -81292.9779 725.8846 0.0000 0.0000 24507.9846 -36866.7246 311.4507 -61374.7092 -36689.1525 309.6490 -216.0904 -186.4336 353078.3967 5.4111 5.5255 PRESSURE: 42839000 272.191 -114.055 362.201 -114.055 31.201 -25.4996 362.201 -25.4996 -402.004 GPRESSURE: 42839000 240.122 -69.9234 254.584 -99.6947 -0.0503958 -82.7723 373.156 85.7559 -247.613 PRESSAVG: 42839000 99.7384 32.0783 12.2427 32.0783 -97.4344 13.5742 12.2427 13.5742 -5.35359 GPRESSAVG: 42839000 101.703 32.9132 13.8659 33.249 -96.4876 13.5816 13.1453 15.2077 -5.79328 TIMING: 42839000 CPU: 38501.1, 0.00928121/step Wall: 38501.1, 0.00928121/step, 18.4619 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42839000 1997.0497 10419.0848 6901.7724 95.4048 -81550.1855 764.8257 0.0000 0.0000 24661.2043 -36710.8437 313.3978 -61372.0480 -36533.5039 311.4184 -32.8706 -2.5138 350679.6624 -1.0165 -0.1927 LDB: ============= START OF LOAD BALANCING ============== 38506.4 LDB: ============== END OF LOAD BALANCING =============== 38506.4 LDB: =============== DONE WITH MIGRATION ================ 38506.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38506.8 LDB: Largest compute 590 load 0.041428 is 12.6% of average load 0.328868 LDB: Average compute 0.011252 is 3.4% of average load 0.328868 LDB: TIME 38506.8 LOAD: AVG 0.328868 MAX 0.368504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38506.8 LOAD: AVG 0.328868 MAX 0.368504 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38506.8 LOAD: AVG 0.328868 MAX 0.346565 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38506.8 LDB: =============== DONE WITH MIGRATION ================ 38506.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42839500 783.869 -235.658 -156.148 -235.658 -138.252 38.4369 -156.148 38.4369 566.056 GPRESSURE: 42839500 733.994 -365.996 -155.709 -173.16 -37.4092 98.4621 -154.022 21.9596 567.951 PRESSAVG: 42839500 89.7757 -73.4344 20.8251 -73.4344 -72.0905 21.7879 20.8251 21.7879 -19.848 GPRESSAVG: 42839500 88.6743 -74.1621 21.0768 -74.426 -73.1975 22.2547 19.5458 22.7044 -21.7339 TIMING: 42839500 CPU: 38505.8, 0.00950875/step Wall: 38505.8, 0.00950875/step, 18.9132 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42839500 1947.2372 10504.1996 6897.2809 101.3644 -81225.2445 693.0209 0.0000 0.0000 24420.3399 -36661.8016 310.3369 -61082.1416 -36490.8404 312.0547 403.8910 421.5120 349985.2850 -0.7209 -2.0857 PRESSURE: 42840000 -258.814 155.492 137.885 155.492 -231.422 242.128 137.885 242.128 -160.043 GPRESSURE: 42840000 -218.345 128.418 241.111 -63.9193 -271.9 189.079 36.4886 76.9887 -120.119 PRESSAVG: 42840000 40.7671 -58.2449 33.2869 -58.2449 -10.1963 72.7134 33.2869 72.7134 -13.7504 GPRESSAVG: 42840000 42.5399 -55.4628 34.6668 -58.6842 -10.7963 72.9987 34.7028 72.5694 -13.7312 TIMING: 42840000 CPU: 38510.4, 0.0092082/step Wall: 38510.4, 0.0092082/step, 18.3141 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42840000 1888.1993 10361.0189 6907.1012 83.5764 -81323.3336 637.2952 0.0000 0.0000 24488.6763 -36957.4665 311.2053 -61446.1427 -36775.5230 311.3900 -216.7598 -203.4546 351236.6519 5.6068 6.0042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42840000 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: 42840500 185.73 -276.953 -191.621 -276.953 36.7865 166.08 -191.621 166.08 -15.5713 GPRESSURE: 42840500 281.972 -182.493 -40.5811 -256.565 -86.1031 140.025 -20.1846 316.36 69.1847 PRESSAVG: 42840500 92.1866 -36.0734 -92.6213 -36.0734 -21.1047 48.4587 -92.6213 48.4587 -15.4911 GPRESSAVG: 42840500 90.4919 -36.6606 -94.1405 -34.917 -22.8212 49.1474 -91.1354 49.924 -15.406 TIMING: 42840500 CPU: 38515.1, 0.00930974/step Wall: 38515.1, 0.00930974/step, 18.5147 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42840500 1875.1134 10428.0247 6903.4491 80.3265 -80977.6594 397.4627 0.0000 0.0000 24326.8033 -36966.4798 309.1482 -61293.2831 -36785.3725 310.4005 68.9818 88.3513 350354.3278 18.5303 17.4215 LDB: ============= START OF LOAD BALANCING ============== 38521.2 LDB: ============== END OF LOAD BALANCING =============== 38521.2 LDB: =============== DONE WITH MIGRATION ================ 38521.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38521.6 LDB: Largest compute 454 load 0.044419 is 13.5% of average load 0.329855 LDB: Average compute 0.011208 is 3.4% of average load 0.329855 LDB: TIME 38521.6 LOAD: AVG 0.329855 MAX 0.358917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38521.6 LOAD: AVG 0.329855 MAX 0.358917 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38521.6 LOAD: AVG 0.329855 MAX 0.347755 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38521.6 LDB: =============== DONE WITH MIGRATION ================ 38521.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42841000 -281.422 17.3519 -339.179 17.3519 -63.0721 472.237 -339.179 472.237 -437.092 GPRESSURE: 42841000 -354.095 -18.2885 -304.627 -79.2214 -95.8045 530.613 -367.153 445.519 -293.266 PRESSAVG: 42841000 0.274147 -71.7261 8.26618 -71.7261 -65.5677 19.9662 8.26618 19.9662 23.3108 GPRESSAVG: 42841000 2.35302 -69.6274 10.7541 -72.9231 -66.0636 20.3567 7.91239 19.346 23.3564 TIMING: 42841000 CPU: 38519.7, 0.00931011/step Wall: 38519.7, 0.00931011/step, 18.5142 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42841000 1945.7724 10394.8884 6887.7876 81.5309 -81435.8638 614.4154 0.0000 0.0000 24395.4150 -37116.0541 310.0201 -61511.4691 -36926.9657 310.4996 -260.5286 -247.7219 351808.9018 -13.9942 -13.4514 PRESSURE: 42841500 5.25121 -523.403 -121.875 -523.403 -149.828 -87.7068 -121.875 -87.7068 45.7596 GPRESSURE: 42841500 -41.0545 -406.017 -186.183 -515.714 -141.011 -35.8526 -86.6369 -28.3278 82.3986 PRESSAVG: 42841500 -25.7713 -105.219 -31.4041 -105.219 12.2141 2.98354 -31.4041 2.98354 32.1356 GPRESSAVG: 42841500 -25.8568 -105.696 -30.6398 -103.769 13.5111 1.7235 -32.254 1.35702 31.8732 TIMING: 42841500 CPU: 38524.4, 0.00926528/step Wall: 38524.4, 0.00926528/step, 18.4238 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42841500 1909.9341 10442.7744 6861.8656 91.1525 -81353.9718 526.3988 0.0000 0.0000 24377.0288 -37144.8176 309.7865 -61521.8464 -36968.0284 309.9784 -32.9392 -33.2222 351099.2786 6.1928 6.5092 PRESSURE: 42842000 -384.738 -199.226 173.285 -199.226 -47.2183 55.542 173.285 55.542 861.427 GPRESSURE: 42842000 -168.293 -93.7602 112.606 -192.459 -46.836 39.8386 168.142 47.3075 720.985 PRESSAVG: 42842000 -0.957095 -62.3994 -40.2227 -62.3994 47.0903 8.75511 -40.2227 8.75511 5.85465 GPRESSAVG: 42842000 -1.26135 -62.8324 -41.5482 -62.3409 46.7838 6.78725 -42.0754 7.18583 5.83819 TIMING: 42842000 CPU: 38529, 0.00927886/step Wall: 38529, 0.00927886/step, 18.4495 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42842000 1885.5599 10509.2412 6846.5569 84.9391 -81705.7156 779.6478 0.0000 0.0000 24409.6372 -37190.1335 310.2008 -61599.7707 -37021.7503 309.5203 143.1568 168.6187 350577.9339 17.3293 17.1202 PRESSURE: 42842500 357.323 -245.441 62.7415 -245.441 -265.549 -307.201 62.7415 -307.201 326.665 GPRESSURE: 42842500 338.563 -173.916 184.859 -422.896 -282.81 -187.864 164.974 -348.659 410.963 PRESSAVG: 42842500 13.8027 -41.1351 4.06619 -41.1351 22.0327 -5.44098 4.06619 -5.44098 -12.4233 GPRESSAVG: 42842500 13.9651 -40.5944 3.49641 -42.4815 21.801 -3.00862 6.41545 -6.04054 -12.7156 TIMING: 42842500 CPU: 38533.6, 0.0092494/step Wall: 38533.6, 0.0092494/step, 18.3896 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42842500 1912.1197 10377.6675 6853.5742 95.2296 -81539.5112 673.3368 0.0000 0.0000 24672.2153 -36955.3682 313.5377 -61627.5835 -36776.8473 310.5528 139.4797 155.5721 349911.8017 7.8040 7.6835 LDB: ============= START OF LOAD BALANCING ============== 38536.1 LDB: ============== END OF LOAD BALANCING =============== 38536.1 LDB: =============== DONE WITH MIGRATION ================ 38536.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38536.5 LDB: Largest compute 1898 load 0.041108 is 12.4% of average load 0.330370 LDB: Average compute 0.011249 is 3.4% of average load 0.330370 LDB: TIME 38536.5 LOAD: AVG 0.33037 MAX 0.365578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38536.5 LOAD: AVG 0.33037 MAX 0.365578 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38536.5 LOAD: AVG 0.33037 MAX 0.347845 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38536.5 LDB: =============== DONE WITH MIGRATION ================ 38536.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42843000 113.879 -181.226 54.551 -181.226 25.4973 185.117 54.551 185.117 117.684 GPRESSURE: 42843000 -40.3382 -193.209 162.422 -194.154 139.16 115.422 -211.848 173.827 225.89 PRESSAVG: 42843000 20.8547 -42.7737 -3.19583 -42.7737 18.4058 2.62001 -3.19583 2.62001 6.23666 GPRESSAVG: 42843000 19.9316 -39.7216 -1.19336 -41.7362 18.3723 3.29348 -3.73546 2.55107 7.63563 TIMING: 42843000 CPU: 38538.3, 0.00929148/step Wall: 38538.3, 0.00929148/step, 18.472 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42843000 1870.8955 10414.6079 6911.8442 89.6501 -81555.1402 731.6613 0.0000 0.0000 24449.2665 -37087.2147 310.7045 -61536.4812 -36906.3078 311.0738 85.6870 108.2371 350491.1724 15.1657 15.3132 PRESSURE: 42843500 -420.949 -182.977 -217.765 -182.977 -108.976 110.408 -217.765 110.408 -338.547 GPRESSURE: 42843500 -490.757 -275.235 -256.19 -229.108 85.8898 71.3009 -380.575 -23.4751 -413.668 PRESSAVG: 42843500 -68.2551 -29.2881 -4.49496 -29.2881 -2.4581 9.63004 -4.49496 9.63004 -6.41755 GPRESSAVG: 42843500 -67.851 -28.8937 -3.88774 -29.4817 -2.147 8.58805 -3.4429 9.94121 -7.16844 TIMING: 42843500 CPU: 38542.9, 0.00931095/step Wall: 38542.9, 0.00931095/step, 18.5094 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42843500 1886.5220 10423.9081 6896.6624 80.5257 -81341.8185 427.9051 0.0000 0.0000 24394.3705 -37231.9247 310.0068 -61626.2952 -37056.6799 309.7836 -289.4907 -272.8450 351241.5300 -25.7103 -25.7221 PRESSURE: 42844000 -137.319 207.505 238.249 207.505 -960.328 160.516 238.249 160.516 192.039 GPRESSURE: 42844000 -29.5657 -13.7448 369.184 175.897 -817.16 206.985 261.707 41.0315 41.5442 PRESSAVG: 42844000 11.3418 35.8447 -62.8459 35.8447 -35.1498 6.58778 -62.8459 6.58778 -6.57494 GPRESSAVG: 42844000 9.7767 35.3773 -63.2773 38.9301 -33.6821 8.4691 -60.5578 6.97219 -7.53371 TIMING: 42844000 CPU: 38547.6, 0.00927254/step Wall: 38547.6, 0.00927254/step, 18.4317 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42844000 1866.0645 10405.9074 6809.8580 110.4473 -80884.0046 378.4107 0.0000 0.0000 24342.0822 -36971.2346 309.3423 -61313.3168 -36797.4538 310.3852 -301.8694 -268.3938 350978.4245 -10.1277 -10.4797 LDB: ============= START OF LOAD BALANCING ============== 38550.9 LDB: ============== END OF LOAD BALANCING =============== 38550.9 LDB: =============== DONE WITH MIGRATION ================ 38550.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38551.3 LDB: Largest compute 454 load 0.043065 is 13.0% of average load 0.330018 LDB: Average compute 0.011263 is 3.4% of average load 0.330018 LDB: TIME 38551.3 LOAD: AVG 0.330018 MAX 0.364939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38551.3 LOAD: AVG 0.330018 MAX 0.364939 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38551.3 LOAD: AVG 0.330018 MAX 0.347364 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38551.3 LDB: =============== DONE WITH MIGRATION ================ 38551.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42844500 129.331 152.1 -181.15 152.1 -487.082 138.721 -181.15 138.721 149.146 GPRESSURE: 42844500 152.802 153.164 -264.935 7.46035 -420.35 78.2335 -169.507 160.819 92.0483 PRESSAVG: 42844500 -0.175454 -51.4694 -25.057 -51.4694 -43.6674 38.4659 -25.057 38.4659 -18.0288 GPRESSAVG: 42844500 0.732992 -51.2215 -25.9699 -52.9129 -43.662 38.2072 -25.5156 40.4308 -18.5157 TIMING: 42844500 CPU: 38552.2, 0.00928579/step Wall: 38552.2, 0.00928579/step, 18.4568 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42844500 1908.8472 10493.6214 6847.6682 83.8539 -81512.2342 681.4904 0.0000 0.0000 24468.3776 -37028.3756 310.9473 -61496.7532 -36846.4284 311.0550 -69.5351 -58.4998 348207.6105 -20.6239 -20.4816 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 -12.2595 116.727 126.834 116.727 -395.331 54.9761 126.834 54.9761 18.193 GPRESSURE: 42845000 -95.0051 -42.7338 95.2579 59.1677 -229.635 -58.79 32.257 196.517 -17.2247 PRESSAVG: 42845000 -27.0221 -54.0584 -3.74713 -54.0584 31.0495 -39.5657 -3.74713 -39.5657 7.81544 GPRESSAVG: 42845000 -28.0646 -55.3093 -2.09108 -53.3842 30.3277 -38.7955 -3.05858 -40.6196 8.872 TIMING: 42845000 CPU: 38556.8, 0.00921495/step Wall: 38556.8, 0.00921495/step, 18.3147 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42845000 1891.5346 10482.7081 6800.9090 88.8790 -81297.9201 537.8992 0.0000 0.0000 24501.3333 -36994.6569 311.3661 -61495.9902 -36819.9218 311.3649 -129.7992 -113.9548 349795.6921 3.9476 3.7117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42845000 PRESSURE: 42845500 -133.425 37.0384 84.4825 37.0384 -34.3826 -200.946 84.4826 -200.946 -532.644 GPRESSURE: 42845500 -98.2611 62.9455 33.1562 68.6894 30.3523 -118.608 42.1739 -180.159 -576.577 PRESSAVG: 42845500 71.9783 -14.5576 -30.1982 -14.5576 -13.7198 -38.4641 -30.1982 -38.4641 5.10156 GPRESSAVG: 42845500 72.5337 -13.2267 -29.3162 -15.101 -15.4263 -39.3587 -28.8894 -40.122 4.37226 TIMING: 42845500 CPU: 38561.5, 0.00929157/step Wall: 38561.5, 0.00929157/step, 18.4657 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42845500 1949.1498 10491.5091 6807.6755 91.0863 -80945.9377 189.5242 0.0000 0.0000 24309.8191 -37107.1738 308.9323 -61416.9929 -36921.4455 311.9520 -233.4839 -214.8285 348736.7826 21.1200 20.4932 LDB: ============= START OF LOAD BALANCING ============== 38565.8 LDB: ============== END OF LOAD BALANCING =============== 38565.8 LDB: =============== DONE WITH MIGRATION ================ 38565.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38566.1 LDB: Largest compute 3084 load 0.041256 is 12.5% of average load 0.330771 LDB: Average compute 0.011284 is 3.4% of average load 0.330771 LDB: TIME 38566.1 LOAD: AVG 0.330771 MAX 0.354239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38566.1 LOAD: AVG 0.330771 MAX 0.354239 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38566.2 LOAD: AVG 0.330771 MAX 0.348546 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38566.2 LDB: =============== DONE WITH MIGRATION ================ 38566.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42846000 136.819 60.8711 29.2846 60.8711 6.54183 -24.5924 29.2846 -24.5924 302.171 GPRESSURE: 42846000 182.096 10.8401 -145.173 132.337 108.547 81.0362 59.8665 -58.6641 263.625 PRESSAVG: 42846000 29.0188 -54.1167 8.17941 -54.1167 -50.5098 9.53281 8.17941 9.53281 1.58909 GPRESSAVG: 42846000 30.5231 -55.5556 7.93308 -53.4092 -49.1779 11.2229 8.98821 7.85072 0.566464 TIMING: 42846000 CPU: 38566.1, 0.00931905/step Wall: 38566.1, 0.00931905/step, 18.519 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42846000 1872.6952 10361.4098 6945.3108 93.5184 -81625.5657 622.0421 0.0000 0.0000 24381.7365 -37348.8528 309.8463 -61730.5893 -37169.5331 310.3553 148.5107 184.7559 349833.1647 -6.6340 -6.0295 PRESSURE: 42846500 -336.84 452.367 40.9544 452.367 -539.043 -293.071 40.9544 -293.071 -126.057 GPRESSURE: 42846500 -358.299 421.182 -41.0222 471.929 -407.55 -186.379 88.904 -165.111 -144.192 PRESSAVG: 42846500 40.2884 -60.7103 -37.1657 -60.7103 -0.37357 37.5231 -37.1657 37.5231 1.7786 GPRESSAVG: 42846500 40.0921 -59.7377 -37.1182 -63.3713 -1.75259 35.6476 -34.4414 38.6388 2.79741 TIMING: 42846500 CPU: 38570.8, 0.00929057/step Wall: 38570.8, 0.00929057/step, 18.4611 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42846500 1936.9498 10473.6684 6847.0910 95.9244 -81306.8436 490.1241 0.0000 0.0000 24494.4075 -36968.6784 311.2781 -61463.0858 -36782.0176 310.6155 -333.9799 -303.3471 349196.7759 13.8978 13.7123 PRESSURE: 42847000 -235.826 26.9704 -98.4621 26.9704 249.256 204.026 -98.4621 204.026 -227.932 GPRESSURE: 42847000 -206.096 59.5371 -44.8817 20.2705 220.656 -1.16857 -134.675 378.08 -204.206 PRESSAVG: 42847000 -8.1814 -37.5624 -44.9675 -37.5624 -17.7982 -67.6399 -44.9675 -67.6399 -1.29662 GPRESSAVG: 42847000 -7.74574 -36.4375 -44.9304 -36.3661 -19.0616 -66.967 -47.1279 -67.7469 -2.83939 TIMING: 42847000 CPU: 38575.4, 0.00928685/step Wall: 38575.4, 0.00928685/step, 18.4525 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42847000 1878.4565 10381.8074 6809.9861 86.1713 -81487.4458 618.0739 0.0000 0.0000 24382.3997 -37330.5510 309.8547 -61712.9507 -37147.0288 310.9044 -71.5007 -63.2152 350157.7012 -9.0921 -9.8822 LDB: ============= START OF LOAD BALANCING ============== 38580.7 LDB: ============== END OF LOAD BALANCING =============== 38580.7 LDB: =============== DONE WITH MIGRATION ================ 38580.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38581 LDB: Largest compute 3084 load 0.044955 is 13.6% of average load 0.330221 LDB: Average compute 0.011241 is 3.4% of average load 0.330221 LDB: TIME 38581 LOAD: AVG 0.330221 MAX 0.356485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38581 LOAD: AVG 0.330221 MAX 0.356485 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38581 LOAD: AVG 0.330221 MAX 0.348117 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38581 LDB: =============== DONE WITH MIGRATION ================ 38581 Info: useSync: 1 useProxySync: 0 PRESSURE: 42847500 -191.751 -186.319 97.0129 -186.319 -197.183 198.119 97.0129 198.119 -6.28466 GPRESSURE: 42847500 -142.634 -140.929 118.863 -75.3359 -140.597 226.687 201.636 26.3981 -12.1836 PRESSAVG: 42847500 -73.0919 -58.6028 -32.4385 -58.6028 8.51491 -22.9304 -32.4385 -22.9304 -28.2484 GPRESSAVG: 42847500 -72.2097 -60.0646 -29.9298 -59.941 10.2339 -25.5175 -29.7982 -22.8058 -27.9406 TIMING: 42847500 CPU: 38580.1, 0.0093297/step Wall: 38580.1, 0.0093297/step, 18.5363 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42847500 1917.9627 10370.2747 6892.1171 80.5329 -81623.1472 630.5441 0.0000 0.0000 24306.4085 -37425.3072 308.8890 -61731.7156 -37249.5939 308.4850 -131.7395 -98.4713 350326.4323 -30.9418 -29.9721 PRESSURE: 42848000 499.898 257.299 -95.6651 257.299 630.536 159.143 -95.6651 159.143 385.346 GPRESSURE: 42848000 436.933 211.067 -58.7709 35.1319 554.414 288.404 -20.3701 188.351 536.241 PRESSAVG: 42848000 -7.76714 -53.5833 -31.3641 -53.5833 66.4875 6.64548 -31.3641 6.64548 14.2799 GPRESSAVG: 42848000 -8.31926 -51.9021 -31.7803 -50.6629 67.7875 7.69282 -31.2882 5.07962 13.0072 TIMING: 42848000 CPU: 38584.7, 0.00927915/step Wall: 38584.7, 0.00927915/step, 18.4346 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42848000 1904.1405 10301.3635 6879.5539 86.2081 -81642.4930 737.2796 0.0000 0.0000 24306.0573 -37427.8901 308.8845 -61733.9474 -37248.5936 308.9240 505.2601 509.1958 349060.3477 24.3334 24.1585 PRESSURE: 42848500 -46.1251 -99.1925 -58.7394 -99.1925 -77.5229 -256.68 -58.7394 -256.68 439.876 GPRESSURE: 42848500 36.4289 -321.401 -30.878 -49.275 73.2651 -279.336 -101.326 -243.727 294.68 PRESSAVG: 42848500 -33.4594 -28.6924 -15.3272 -28.6924 33.4496 1.45392 -15.3272 1.45392 2.66362 GPRESSAVG: 42848500 -33.9275 -30.2742 -14.0091 -29.2034 35.9651 4.26742 -16.3592 1.74135 1.55801 TIMING: 42848500 CPU: 38589.4, 0.00933513/step Wall: 38589.4, 0.00933513/step, 18.5445 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42848500 1940.9053 10393.3477 6911.9976 88.4448 -81309.9194 586.7157 0.0000 0.0000 24417.1206 -36971.3878 310.2959 -61388.5084 -36805.1114 308.9293 105.4093 134.7913 349730.0393 0.8846 1.1985 LDB: ============= START OF LOAD BALANCING ============== 38595.6 LDB: ============== END OF LOAD BALANCING =============== 38595.6 LDB: =============== DONE WITH MIGRATION ================ 38595.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38596 LDB: Largest compute 3083 load 0.042974 is 13.0% of average load 0.330610 LDB: Average compute 0.011258 is 3.4% of average load 0.330610 LDB: TIME 38596 LOAD: AVG 0.33061 MAX 0.356349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38596 LOAD: AVG 0.33061 MAX 0.356349 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38596 LOAD: AVG 0.33061 MAX 0.348555 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38596 LDB: =============== DONE WITH MIGRATION ================ 38596 Info: useSync: 1 useProxySync: 0 PRESSURE: 42849000 -518.434 158.69 -9.79097 158.69 -49.8043 215.531 -9.79097 215.531 -362.944 GPRESSURE: 42849000 -394.871 195.947 -48.1532 286.78 -137.1 299.375 135.667 104.408 -327.199 PRESSAVG: 42849000 -55.2961 -56.6051 -80.2363 -56.6051 32.1724 0.425801 -80.2363 0.425801 1.77828 GPRESSAVG: 42849000 -55.9971 -57.5889 -80.0962 -56.3042 30.0798 -0.357204 -80.209 -1.21899 2.2605 TIMING: 42849000 CPU: 38594.1, 0.00938292/step Wall: 38594.1, 0.00938291/step, 18.6381 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42849000 1926.5726 10396.8214 6769.2866 93.0213 -81100.6890 428.2100 0.0000 0.0000 24361.4752 -37125.3020 309.5888 -61486.7772 -36956.3687 310.9829 -310.3941 -286.3902 350829.8626 -7.1151 -7.8856 PRESSURE: 42849500 299.287 161.672 176.636 161.672 466.925 206.536 176.636 206.536 87.8205 GPRESSURE: 42849500 476.955 157.059 300.186 196.099 427.518 129.085 163.416 18.2188 110.11 PRESSAVG: 42849500 28.0437 -63.4909 -22.7135 -63.4909 -59.974 -48.4003 -22.7135 -48.4003 9.29372 GPRESSAVG: 42849500 27.6319 -61.4995 -23.6197 -62.1913 -58.9899 -49.8385 -25.2144 -50.758 9.57653 TIMING: 42849500 CPU: 38598.7, 0.00929346/step Wall: 38598.7, 0.00929346/step, 18.4591 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42849500 1902.7549 10574.3676 6800.4473 86.5509 -81734.4617 962.0077 0.0000 0.0000 24597.2437 -36811.0896 312.5850 -61408.3333 -36642.4124 310.5965 284.6772 338.1942 350946.3234 -7.5455 -7.2605 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 15.1085 94.8154 -319.036 94.8154 -153.137 105.22 -319.036 105.22 -501.375 GPRESSURE: 42850000 38.8875 90.7232 -251.806 64.8207 -222.012 195.035 -285.63 125.428 -450.077 PRESSAVG: 42850000 11.8121 -44.8486 -8.96033 -44.8486 -19.1508 -34.4391 -8.96033 -34.4391 -1.88138 GPRESSAVG: 42850000 11.9089 -44.7222 -9.40887 -44.8297 -17.8441 -35.3134 -8.82388 -32.8671 -2.28134 TIMING: 42850000 CPU: 38603.4, 0.00943484/step Wall: 38603.4, 0.00943484/step, 18.7386 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42850000 1936.8339 10498.6658 6874.0674 101.7226 -81640.6968 785.6935 0.0000 0.0000 24387.9148 -37055.7988 309.9248 -61443.7136 -36875.9774 311.9047 -213.1344 -211.0671 349530.0574 -3.0733 -2.7389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42850000 PRESSURE: 42850500 -275.286 -167.208 159.129 -167.208 -371.769 64.3736 159.129 64.3736 -341.358 GPRESSURE: 42850500 -119.822 -21.0277 104.862 -157.017 -439.981 105.154 179.134 35.4783 -392.516 PRESSAVG: 42850500 50.3898 -18.7401 -33.198 -18.7401 -9.91174 58.833 -33.198 58.833 -22.4282 GPRESSAVG: 42850500 50.8131 -19.9756 -31.4687 -18.1949 -9.35691 59.4782 -32.727 58.9024 -22.7265 TIMING: 42850500 CPU: 38608.1, 0.00935474/step Wall: 38608.1, 0.00935474/step, 18.5782 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42850500 1878.1548 10488.9607 6868.7330 92.3820 -81426.0260 495.6534 0.0000 0.0000 24496.1543 -37105.9878 311.3003 -61602.1421 -36926.8518 310.7279 -329.4710 -317.4396 348515.9610 6.0166 6.2432 LDB: ============= START OF LOAD BALANCING ============== 38610.6 LDB: ============== END OF LOAD BALANCING =============== 38610.6 LDB: =============== DONE WITH MIGRATION ================ 38610.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38610.9 LDB: Largest compute 3083 load 0.046288 is 14.0% of average load 0.330004 LDB: Average compute 0.011276 is 3.4% of average load 0.330004 LDB: TIME 38610.9 LOAD: AVG 0.330004 MAX 0.355184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38611 LOAD: AVG 0.330004 MAX 0.355184 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38611 LOAD: AVG 0.330004 MAX 0.347911 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38611 LDB: =============== DONE WITH MIGRATION ================ 38611 Info: useSync: 1 useProxySync: 0 PRESSURE: 42851000 82.6311 -414.912 -215.017 -414.912 80.028 -157.11 -215.017 -157.11 370.814 GPRESSURE: 42851000 120.302 -254.553 -355.321 -352.214 211.126 -175.271 -136.985 -16.0482 212.54 PRESSAVG: 42851000 -11.2579 -42.9853 -7.58219 -42.9853 65.3194 39.6407 -7.58219 39.6407 0.863393 GPRESSAVG: 42851000 -11.3416 -43.2231 -5.09962 -43.3278 64.9774 39.5488 -7.48437 40.182 -0.517951 TIMING: 42851000 CPU: 38612.8, 0.00935313/step Wall: 38612.8, 0.00935313/step, 18.5738 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42851000 1888.1536 10530.4308 6838.4759 83.4517 -81521.2176 725.6219 0.0000 0.0000 24391.7837 -37063.2999 309.9740 -61455.0836 -36876.3458 310.8567 177.8242 181.3226 348791.1031 18.3083 17.7059 PRESSURE: 42851500 268.663 103.568 450.787 103.568 -445.801 327.45 450.787 327.45 328.495 GPRESSURE: 42851500 249.821 10.7232 538.871 222.243 -319.681 204.128 344.759 177.517 230.555 PRESSAVG: 42851500 26.2474 -36.1731 0.443785 -36.1731 20.0983 34.6203 0.443785 34.6203 23.2798 GPRESSAVG: 42851500 28.493 -35.8888 -0.778596 -35.7942 20.3832 34.1373 1.38498 32.2677 22.1766 TIMING: 42851500 CPU: 38617.4, 0.00930157/step Wall: 38617.4, 0.00930157/step, 18.4701 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42851500 1879.3710 10359.8175 6881.9975 85.0084 -81494.8963 655.3029 0.0000 0.0000 24443.0976 -37190.3014 310.6261 -61633.3989 -37010.8596 310.8101 50.4523 53.5650 349628.7748 23.2085 23.6843 PRESSURE: 42852000 124.26 -178.045 236.564 -178.045 498.978 219.657 236.564 219.657 -135.455 GPRESSURE: 42852000 154.935 -265.78 317.678 -196.683 412.011 207.923 113.702 134.251 -63.874 PRESSAVG: 42852000 -18.3437 -98.9401 -5.27925 -98.9401 -24.0202 81.2728 -5.27925 81.2728 25.0207 GPRESSAVG: 42852000 -18.0762 -98.717 -2.78156 -97.712 -23.3672 80.9851 -6.28137 83.154 26.0817 TIMING: 42852000 CPU: 38622.1, 0.00927563/step Wall: 38622.1, 0.00927563/step, 18.4173 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42852000 1964.1725 10495.2400 6857.6714 81.7325 -81809.9288 719.4535 0.0000 0.0000 24306.3071 -37385.3517 308.8877 -61691.6589 -37214.5293 310.4348 162.5941 167.6909 348821.9386 -5.7811 -5.1206 LDB: ============= START OF LOAD BALANCING ============== 38625.5 LDB: ============== END OF LOAD BALANCING =============== 38625.5 LDB: =============== DONE WITH MIGRATION ================ 38625.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38625.8 LDB: Largest compute 3083 load 0.045744 is 13.8% of average load 0.330386 LDB: Average compute 0.011255 is 3.4% of average load 0.330386 LDB: TIME 38625.8 LOAD: AVG 0.330386 MAX 0.354131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38625.8 LOAD: AVG 0.330386 MAX 0.354131 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38625.8 LOAD: AVG 0.330386 MAX 0.348227 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38625.8 LDB: =============== DONE WITH MIGRATION ================ 38625.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42852500 83.9916 24.7929 -279.262 24.7929 44.2838 -6.41951 -279.262 -6.41951 262.706 GPRESSURE: 42852500 -64.215 -11.6755 -83.3538 73.2889 133.91 -8.33725 -225.792 100.168 431.855 PRESSAVG: 42852500 -9.56925 -54.5172 -43.4856 -54.5172 0.414519 43.4371 -43.4856 43.4371 3.86421 GPRESSAVG: 42852500 -10.1501 -53.9605 -43.4991 -54.3807 -1.01341 44.2499 -44.8684 44.727 2.89486 TIMING: 42852500 CPU: 38626.7, 0.00929728/step Wall: 38626.7, 0.00929728/step, 18.459 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42852500 1906.6200 10467.8914 6905.3147 81.7343 -81800.5078 765.4620 0.0000 0.0000 24392.1384 -37281.3471 309.9785 -61673.4855 -37106.0294 309.0553 130.3272 167.1834 347696.8006 -1.7635 -2.7562 PRESSURE: 42853000 128.54 -224.241 -125.923 -224.241 275.97 191.394 -125.923 191.394 94.2333 GPRESSURE: 42853000 -21.3191 -164.912 -97.2946 -226.57 388.141 195.784 -142.825 11.2564 115.325 PRESSAVG: 42853000 1.7692 -84.1664 8.68399 -84.1664 22.3471 29.277 8.68399 29.277 12.4433 GPRESSAVG: 42853000 1.21031 -84.6952 9.41962 -83.2622 23.8247 29.3837 9.18787 27.4213 9.15228 TIMING: 42853000 CPU: 38631.4, 0.00928112/step Wall: 38631.4, 0.00928112/step, 18.4256 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42853000 1885.9403 10402.4892 6822.3560 85.4540 -81407.9317 593.2908 0.0000 0.0000 24264.2442 -37354.1572 308.3532 -61618.4014 -37166.6822 310.2946 166.2479 160.7153 348097.6315 12.1865 11.3958 PRESSURE: 42853500 383.788 66.2088 338.924 66.2088 -60.8413 85.3045 338.924 85.3045 -20.8791 GPRESSURE: 42853500 542.8 112.698 391.616 150.082 -76.7186 76.5775 79.0513 -42.4974 -160.221 PRESSAVG: 42853500 -1.2914 -14.82 13.151 -14.82 1.51362 54.9671 13.151 54.9671 -0.562049 GPRESSAVG: 42853500 0.387024 -16.8362 12.8833 -15.3834 1.2608 56.5298 12.4537 58.4714 -1.93547 TIMING: 42853500 CPU: 38636, 0.00924809/step Wall: 38636, 0.00924809/step, 18.3587 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42853500 1854.6904 10366.5184 6857.0711 100.0666 -81691.2863 610.7901 0.0000 0.0000 24435.9777 -37466.1719 310.5356 -61902.1497 -37293.1068 309.2731 100.6892 101.9537 349189.6083 -0.1133 -0.0959 LDB: ============= START OF LOAD BALANCING ============== 38640.3 LDB: ============== END OF LOAD BALANCING =============== 38640.3 LDB: =============== DONE WITH MIGRATION ================ 38640.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38640.7 LDB: Largest compute 3084 load 0.042631 is 12.9% of average load 0.331026 LDB: Average compute 0.011263 is 3.4% of average load 0.331026 LDB: TIME 38640.7 LOAD: AVG 0.331026 MAX 0.3552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38640.7 LOAD: AVG 0.331026 MAX 0.3552 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38640.7 LOAD: AVG 0.331026 MAX 0.348973 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38640.7 LDB: =============== DONE WITH MIGRATION ================ 38640.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42854000 -376.756 -61.7102 298.878 -61.7102 -296.128 452.522 298.878 452.522 -139.834 GPRESSURE: 42854000 -372.481 -206.963 152.665 64.1283 -261.975 332.248 227.879 425.581 -169.367 PRESSAVG: 42854000 -68.4605 -6.98972 15.5414 -6.98972 35.8611 11.4453 15.5414 11.4453 -6.90143 GPRESSAVG: 42854000 -69.8486 -9.16465 15.4583 -7.6501 35.4258 11.6484 15.9317 11.3736 -6.23269 TIMING: 42854000 CPU: 38640.6, 0.00929516/step Wall: 38640.6, 0.00929516/step, 18.4509 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42854000 1911.7537 10361.1602 6786.5555 85.4924 -81694.5155 731.3403 0.0000 0.0000 24380.0085 -37438.2048 309.8243 -61818.2133 -37256.8807 308.4590 -270.9061 -267.9409 350562.0011 -13.1669 -13.5518 PRESSURE: 42854500 -147.226 -324.825 -309.767 -324.825 -216.486 123.474 -309.767 123.474 -30.4664 GPRESSURE: 42854500 -43.4762 -197.526 -202.893 -279.691 -210.938 128.41 -383.842 82.6887 -104.838 PRESSAVG: 42854500 -59.8757 3.32307 50.7314 3.32307 25.9461 7.80935 50.7314 7.80935 9.28006 GPRESSAVG: 42854500 -59.3369 5.2628 49.6663 5.22058 24.2848 8.78629 50.3287 6.36629 9.23212 TIMING: 42854500 CPU: 38645.3, 0.00925206/step Wall: 38645.3, 0.00925206/step, 18.3641 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42854500 1896.5356 10521.9026 6795.9272 87.2990 -81363.8508 590.0591 0.0000 0.0000 24210.9961 -37261.1314 307.6765 -61472.1274 -37082.8829 309.4015 -131.3928 -119.7508 351203.1624 -8.2165 -8.6066 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 192.838 -215.978 -392.238 -215.978 -263.359 4.03016 -392.238 4.03016 301.968 GPRESSURE: 42855000 137.327 -353.424 -367.129 -39.0605 -123.202 -94.9465 -385.449 -92.8714 205.465 PRESSAVG: 42855000 20.8955 -34.9257 33.2706 -34.9257 33.9577 -6.28424 33.2706 -6.28424 -8.64524 GPRESSAVG: 42855000 21.37 -35.298 31.3397 -36.4864 35.4027 -8.99385 31.986 -5.34668 -6.9475 TIMING: 42855000 CPU: 38649.9, 0.00934576/step Wall: 38649.9, 0.00934576/step, 18.5487 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42855000 1897.7100 10485.1813 6835.1665 82.9022 -81309.9220 550.7258 0.0000 0.0000 24334.1630 -37124.0733 309.2417 -61458.2363 -36943.7209 309.9147 77.1490 73.1964 349619.2268 15.4027 16.6084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42855000 LDB: ============= START OF LOAD BALANCING ============== 38655.2 LDB: ============== END OF LOAD BALANCING =============== 38655.2 LDB: =============== DONE WITH MIGRATION ================ 38655.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38655.6 LDB: Largest compute 454 load 0.042906 is 13.0% of average load 0.329800 LDB: Average compute 0.011264 is 3.4% of average load 0.329800 LDB: TIME 38655.6 LOAD: AVG 0.3298 MAX 0.355483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38655.6 LOAD: AVG 0.3298 MAX 0.355483 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38655.6 LOAD: AVG 0.3298 MAX 0.346899 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38655.6 LDB: =============== DONE WITH MIGRATION ================ 38655.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42855500 -153.481 -10.1205 -95.7691 -10.1205 -401.356 -425.227 -95.7691 -425.227 -249.651 GPRESSURE: 42855500 -208.442 -292.195 -66.7693 -22.5116 -347.912 -450.064 -172.556 -282.863 -250.045 PRESSAVG: 42855500 2.42975 8.72284 8.71585 8.72284 40.6452 -4.57747 8.71585 -4.57747 -10.0152 GPRESSAVG: 42855500 4.3437 9.05274 8.88762 8.20336 42.3807 -4.7367 9.58448 -5.107 -9.99504 TIMING: 42855500 CPU: 38654.6, 0.00935387/step Wall: 38654.6, 0.00935387/step, 18.5635 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42855500 1857.3243 10498.4065 6860.2022 84.2030 -81380.2336 565.8728 0.0000 0.0000 24287.8290 -37226.3958 308.6529 -61514.2248 -37049.2680 310.2357 -268.1627 -268.7997 351326.4653 11.0199 12.2431 PRESSURE: 42856000 -539.513 -21.9108 -412.018 -21.9108 -714.03 -28.1278 -412.018 -28.1278 -394.023 GPRESSURE: 42856000 -626.277 -132.575 -354.057 41.6729 -688.92 -83.4475 -332.272 104.914 -327.841 PRESSAVG: 42856000 -17.0773 -36.9698 -76.5525 -36.9698 79.116 27.4418 -76.5525 27.4418 20.6496 GPRESSAVG: 42856000 -15.804 -38.2219 -75.0398 -34.5083 79.9087 27.0221 -78.0216 27.0099 19.1665 TIMING: 42856000 CPU: 38659.2, 0.00924795/step Wall: 38659.2, 0.00924795/step, 18.352 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42856000 1903.0796 10494.7467 6909.1859 100.1416 -80859.4027 356.9664 0.0000 0.0000 24386.6826 -36708.6001 309.9091 -61095.2826 -36539.8344 311.4984 -549.1885 -547.6792 351816.5140 27.5628 27.7571 PRESSURE: 42856500 -242.161 250.395 -46.1888 250.395 231.837 239.485 -46.1888 239.485 -296.532 GPRESSURE: 42856500 -247.192 142.788 -36.2096 171.972 223.907 350.573 -110.47 249.528 -282.837 PRESSAVG: 42856500 23.9403 -30.9582 -46.8306 -30.9582 -4.90326 4.92721 -46.8306 4.92721 9.22788 GPRESSAVG: 42856500 24.0309 -29.6515 -46.4719 -32.2663 -2.93185 5.48583 -46.1112 5.06359 10.5201 TIMING: 42856500 CPU: 38663.8, 0.00921994/step Wall: 38663.8, 0.00921994/step, 18.2952 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42856500 1890.4963 10290.1005 6838.7136 86.4428 -81146.3806 455.3940 0.0000 0.0000 24373.8505 -37211.3830 309.7461 -61585.2334 -37023.4574 310.6671 -102.2852 -102.0408 350728.9216 9.4216 10.5397 LDB: ============= START OF LOAD BALANCING ============== 38670 LDB: ============== END OF LOAD BALANCING =============== 38670 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38670 LDB: ============= START OF LOAD BALANCING ============== 38670.4 LDB: Largest compute 3083 load 0.042753 is 13.0% of average load 0.330042 LDB: Average compute 0.011283 is 3.4% of average load 0.330042 LDB: TIME 38670.4 LOAD: AVG 0.330042 MAX 0.355709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38670.4 LOAD: AVG 0.330042 MAX 0.355709 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38670.4 LOAD: AVG 0.330042 MAX 0.347959 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38670.4 LDB: =============== DONE WITH MIGRATION ================ 38670.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42857000 -559.283 71.2562 138.218 71.2562 -852.448 -262.296 138.218 -262.296 -66.6427 GPRESSURE: 42857000 -532.726 23.2983 138.171 213.917 -905.599 -262.99 199.487 -121.575 6.9575 PRESSAVG: 42857000 -4.93793 -38.156 -36.7759 -38.156 32.4932 -2.9955 -36.7759 -2.9955 -15.5221 GPRESSAVG: 42857000 -2.86067 -39.1371 -35.1725 -38.3429 32.7826 -2.41745 -36.8693 -3.22692 -16.2565 TIMING: 42857000 CPU: 38668.5, 0.00929554/step Wall: 38668.5, 0.00929554/step, 18.4439 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42857000 1976.6530 10479.4702 6935.1762 98.1022 -81153.0672 378.3594 0.0000 0.0000 24419.9767 -36865.3295 310.3322 -61285.3062 -36688.5977 310.2559 -492.7914 -477.1228 349455.4367 4.0111 4.5551 PRESSURE: 42857500 -91.1062 -309.544 152.154 -309.544 -230.688 -103.252 152.154 -103.252 -135.542 GPRESSURE: 42857500 16.5573 -295.601 76.5832 -228.234 -199.686 97.2979 249.061 -117.521 -171.126 PRESSAVG: 42857500 14.6871 11.3641 -5.58331 11.3641 -26.2681 -49.6045 -5.58331 -49.6045 22.8302 GPRESSAVG: 42857500 15.2733 12.0888 -7.93457 11.7344 -25.8347 -50.0554 -5.52894 -49.8921 21.8395 TIMING: 42857500 CPU: 38673.1, 0.00931596/step Wall: 38673.1, 0.00931596/step, 18.4831 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42857500 1898.2368 10376.2612 6856.5154 88.4343 -81331.8454 497.9740 0.0000 0.0000 24391.8693 -37222.5544 309.9750 -61614.4237 -37043.3671 311.0175 -152.4452 -118.0848 349999.7745 3.7497 3.7594 PRESSURE: 42858000 113.007 181.679 217.103 181.679 166.391 -12.9988 217.103 -12.9988 -9.22558 GPRESSURE: 42858000 43.4096 183.587 185.907 134.915 266.424 11.3655 207.246 170.637 -11.7569 PRESSAVG: 42858000 18.2565 -5.68034 -52.1365 -5.68034 -8.98932 -36.1635 -52.1365 -36.1635 -11.6511 GPRESSAVG: 42858000 21.12 -5.97 -50.9636 -7.39268 -8.40219 -36.4775 -52.5478 -37.8607 -10.7957 TIMING: 42858000 CPU: 38677.8, 0.00926714/step Wall: 38677.8, 0.00926714/step, 18.385 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42858000 1882.1769 10408.2608 6888.8027 105.8794 -81350.4338 624.1439 0.0000 0.0000 24272.2418 -37168.9283 308.4548 -61441.1702 -36990.4639 310.4340 90.0576 99.3588 350614.5122 -0.7947 0.6407 PRESSURE: 42858500 -298.268 -365.483 -225.566 -365.483 -609.923 -17.5087 -225.566 -17.5087 -317.571 GPRESSURE: 42858500 -264.034 -191.872 -262.628 -304.244 -606.986 39.4937 -247.378 80.673 -295.884 PRESSAVG: 42858500 79.3352 -12.7693 -48.2431 -12.7693 -30.7024 -42.9344 -48.2431 -42.9344 -13.7068 GPRESSAVG: 42858500 77.6802 -11.1013 -50.0326 -11.023 -28.2437 -42.2254 -47.5211 -40.6127 -15.1906 TIMING: 42858500 CPU: 38682.4, 0.00924933/step Wall: 38682.4, 0.00924933/step, 18.3484 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42858500 1926.3743 10296.4718 6898.2448 98.1782 -80930.1027 305.4616 0.0000 0.0000 24327.4923 -37077.8798 309.1569 -61405.3721 -36897.2133 309.6869 -408.5872 -388.9680 351494.0163 11.6420 11.4153 LDB: ============= START OF LOAD BALANCING ============== 38684.9 LDB: ============== END OF LOAD BALANCING =============== 38684.9 LDB: =============== DONE WITH MIGRATION ================ 38684.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38685.2 LDB: Largest compute 3083 load 0.048931 is 14.9% of average load 0.329423 LDB: Average compute 0.011216 is 3.4% of average load 0.329423 LDB: TIME 38685.2 LOAD: AVG 0.329423 MAX 0.351828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38685.2 LOAD: AVG 0.329423 MAX 0.351828 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38685.2 LOAD: AVG 0.329423 MAX 0.347209 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38685.2 LDB: =============== DONE WITH MIGRATION ================ 38685.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42859000 -339.462 77.8428 181.289 77.8428 306.398 -417.188 181.289 -417.188 -302.035 GPRESSURE: 42859000 -194.187 191.134 135.471 69.2446 310.139 -244.223 107.577 -428.31 -358.795 PRESSAVG: 42859000 5.46602 -17.5282 1.74911 -17.5282 -65.9636 -1.09755 1.74911 -1.09755 29.1717 GPRESSAVG: 42859000 5.68481 -18.3931 1.05661 -16.8061 -65.7497 -0.034346 1.52114 0.361177 29.3763 TIMING: 42859000 CPU: 38687.1, 0.00931898/step Wall: 38687.1, 0.00931898/step, 18.4852 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42859000 1886.0684 10438.1962 6909.1381 87.7993 -81107.6709 368.9381 0.0000 0.0000 24158.4856 -37259.0452 307.0092 -61417.5308 -37092.3891 310.0668 -111.6994 -80.9477 350617.5821 -10.4419 -10.2295 PRESSURE: 42859500 -166.24 34.4661 404.233 34.4661 248.023 388.691 404.233 388.691 46.7891 GPRESSURE: 42859500 -124.075 51.6442 297.82 81.6848 65.524 396.851 129.366 311.98 194.91 PRESSAVG: 42859500 24.9064 -4.7751 7.9378 -4.7751 36.0071 -76.6737 7.9378 -76.6737 -35.7851 GPRESSAVG: 42859500 23.6426 -5.55269 8.00255 -5.86366 35.0157 -75.6582 5.67619 -76.4816 -33.4926 TIMING: 42859500 CPU: 38691.7, 0.00927349/step Wall: 38691.7, 0.00927349/step, 18.3937 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42859500 1912.7619 10530.8231 6889.6668 78.1306 -81802.0278 1047.8042 0.0000 0.0000 24467.3419 -36875.4994 310.9342 -61342.8413 -36701.5928 310.1516 42.8576 45.4529 351508.9056 8.3761 8.3886 PRESSURE: 42860000 -570.483 200.916 -194.279 200.916 -261.382 37.6348 -194.279 37.6348 -429.32 GPRESSURE: 42860000 -469.903 279.185 -38.1666 95.0872 -379.53 -0.158354 -327.076 14.7295 -279.525 PRESSAVG: 42860000 16.4586 11.8452 0.820659 11.8452 12.5651 -19.8489 0.820659 -19.8489 -15.2182 GPRESSAVG: 42860000 18.6228 12.405 0.139 14.4719 12.1529 -20.2508 2.88274 -20.3567 -14.8257 TIMING: 42860000 CPU: 38696.4, 0.00931844/step Wall: 38696.4, 0.00931844/step, 18.4816 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42860000 1873.4056 10362.4143 6908.5303 74.3479 -81531.1125 767.3983 0.0000 0.0000 24376.8054 -37168.2106 309.7836 -61545.0160 -36991.6759 311.0941 -420.3949 -376.3194 351304.0502 4.6018 5.3167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42860000 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 LDB: ============= START OF LOAD BALANCING ============== 38699.8 LDB: ============== END OF LOAD BALANCING =============== 38699.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38699.8 LDB: ============= START OF LOAD BALANCING ============== 38700.1 LDB: Largest compute 454 load 0.043107 is 13.1% of average load 0.328766 LDB: Average compute 0.011224 is 3.4% of average load 0.328766 LDB: TIME 38700.1 LOAD: AVG 0.328766 MAX 0.349866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38700.1 LOAD: AVG 0.328766 MAX 0.349866 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38700.1 LOAD: AVG 0.328766 MAX 0.346633 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38700.1 LDB: =============== DONE WITH MIGRATION ================ 38700.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42860500 -398.207 -189.214 30.8537 -189.214 -374.696 -253.15 30.8537 -253.15 -80.661 GPRESSURE: 42860500 -460.578 -123.899 75.9599 -203.91 -296.325 -142.534 92.3302 -352.457 -82.7746 PRESSAVG: 42860500 -10.1394 39.1377 -25.9261 39.1377 -0.326165 -12.2605 -25.9261 -12.2605 12.7046 GPRESSAVG: 42860500 -10.6043 38.4701 -25.5594 39.8264 -0.204593 -12.9541 -26.1857 -13.012 13.9293 TIMING: 42860500 CPU: 38701, 0.00928098/step Wall: 38701, 0.00928098/step, 18.406 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42860500 1919.6195 10428.7873 6792.1383 94.2809 -81364.5752 614.9637 0.0000 0.0000 24507.8992 -37006.8863 311.4496 -61514.7854 -36809.4007 310.0414 -284.5215 -279.8926 350510.6130 0.7464 1.0401 PRESSURE: 42861000 -680.848 -188.524 -395.923 -188.524 -623.529 -197.237 -395.923 -197.237 -410.084 GPRESSURE: 42861000 -625.074 -258.744 -309.595 -221.041 -639.938 -232.569 -359.496 -125.243 -398.312 PRESSAVG: 42861000 -34.0827 -27.4728 0.358233 -27.4728 2.32504 -27.5617 0.358233 -27.5617 0.94141 GPRESSAVG: 42861000 -32.8026 -26.4979 -0.0443479 -27.8544 1.77614 -26.9701 -0.645103 -27.2106 0.128332 TIMING: 42861000 CPU: 38705.7, 0.00930886/step Wall: 38705.7, 0.00930886/step, 18.46 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42861000 1942.3852 10361.1056 6878.8879 86.6488 -81526.9094 648.1286 0.0000 0.0000 24222.5571 -37387.1961 307.8234 -61609.7532 -37219.8895 308.9052 -571.4872 -554.4412 350359.5652 -10.2721 -10.2994 PRESSURE: 42861500 165.1 111.717 31.5796 111.717 -36.7697 -475.285 31.5796 -475.285 -94.8079 GPRESSURE: 42861500 260.782 65.6643 203.39 56.9138 -22.2127 -310.653 146.57 -423.182 -106.761 PRESSAVG: 42861500 -70.6353 -7.83469 -80.854 -7.83469 46.9236 -89.205 -80.854 -89.205 -22.5431 GPRESSAVG: 42861500 -71.0579 -9.45585 -81.3365 -7.1603 47.5521 -88.4256 -81.4607 -89.1813 -21.5409 TIMING: 42861500 CPU: 38710.3, 0.00932218/step Wall: 38710.3, 0.00932218/step, 18.4851 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42861500 1886.3358 10465.5564 6859.4662 84.7219 -81331.2711 400.4476 0.0000 0.0000 24239.8792 -37394.8639 308.0435 -61634.7431 -37220.7732 308.7065 11.1740 43.9358 349349.5465 -15.4183 -15.0156 LDB: ============= START OF LOAD BALANCING ============== 38714.6 LDB: ============== END OF LOAD BALANCING =============== 38714.6 LDB: =============== DONE WITH MIGRATION ================ 38714.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38715 LDB: Largest compute 3083 load 0.042539 is 12.9% of average load 0.330209 LDB: Average compute 0.011275 is 3.4% of average load 0.330209 LDB: TIME 38715 LOAD: AVG 0.330209 MAX 0.365016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38715 LOAD: AVG 0.330209 MAX 0.365016 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38715 LOAD: AVG 0.330209 MAX 0.348099 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38715 LDB: =============== DONE WITH MIGRATION ================ 38715 Info: useSync: 1 useProxySync: 0 PRESSURE: 42862000 365.012 145.265 4.20198 145.265 -229.923 218.638 4.20198 218.638 163.355 GPRESSURE: 42862000 276.387 -110.063 -74.8117 52.13 27.7726 380.676 -159.327 170.718 109.762 PRESSAVG: 42862000 17.8808 -10.0841 -7.77628 -10.0841 35.0791 -56.5212 -7.77628 -56.5212 11.3213 GPRESSAVG: 42862000 18.3515 -10.751 -9.63689 -12.8467 35.9478 -58.4822 -7.73684 -55.75 10.6804 TIMING: 42862000 CPU: 38715, 0.00928972/step Wall: 38715, 0.00928972/step, 18.4194 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42862000 1888.6514 10591.0909 6964.7502 91.6718 -81347.7294 555.8136 0.0000 0.0000 24247.9998 -37007.7516 308.1467 -61255.7514 -36837.0193 309.6291 99.4811 137.9738 350754.0638 21.4271 21.6599 PRESSURE: 42862500 -414.04 164.944 -30.387 164.944 362.728 215.153 -30.387 215.153 308.634 GPRESSURE: 42862500 -274.781 59.2508 73.8369 209.197 305.48 214.409 -121.858 191.224 260.98 PRESSAVG: 42862500 25.9724 24.4715 -38.0916 24.4715 1.47362 30.7602 -38.0916 30.7602 17.7601 GPRESSAVG: 42862500 26.3034 26.693 -37.91 24.1758 1.7503 30.1789 -39.0602 27.8177 18.4797 TIMING: 42862500 CPU: 38719.6, 0.00923278/step Wall: 38719.6, 0.00923278/step, 18.3053 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42862500 1946.3710 10388.9209 6930.1222 82.8150 -81449.1453 671.6014 0.0000 0.0000 24562.4282 -36866.8867 312.1425 -61429.3149 -36693.8982 311.4137 85.7743 97.2261 350766.4178 15.0687 15.5111 PRESSURE: 42863000 -431.502 54.4194 476.102 54.4194 253.616 -255.956 476.102 -255.956 -408.895 GPRESSURE: 42863000 -351.481 55.7348 406.026 -69.2292 192.73 -109.356 419.259 -311.268 -425.107 PRESSAVG: 42863000 -35.7707 -3.8331 14.2965 -3.8331 85.3887 37.283 14.2965 37.283 2.82183 GPRESSAVG: 42863000 -35.2682 -3.08402 12.0499 -2.11354 84.9349 37.6482 14.4738 38.4092 2.86736 TIMING: 42863000 CPU: 38724.2, 0.00927851/step Wall: 38724.2, 0.00927851/step, 18.3946 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42863000 1896.1509 10528.1298 6907.7326 90.9839 -81479.5898 626.1751 0.0000 0.0000 24457.7882 -36972.6294 310.8128 -61430.4176 -36789.1490 311.2297 -195.5935 -194.6195 351382.0117 17.4799 17.5114 LDB: ============= START OF LOAD BALANCING ============== 38729.5 LDB: ============== END OF LOAD BALANCING =============== 38729.5 LDB: =============== DONE WITH MIGRATION ================ 38729.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38729.8 LDB: Largest compute 732 load 0.040942 is 12.4% of average load 0.329197 LDB: Average compute 0.011238 is 3.4% of average load 0.329197 LDB: TIME 38729.8 LOAD: AVG 0.329197 MAX 0.350061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38729.8 LOAD: AVG 0.329197 MAX 0.350061 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38729.8 LOAD: AVG 0.329197 MAX 0.346937 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38729.9 LDB: =============== DONE WITH MIGRATION ================ 38729.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42863500 74.0049 -1.45052 275.379 -1.45052 -464.552 338.934 275.379 338.934 -426.467 GPRESSURE: 42863500 -60.806 98.4148 180.154 -170.506 -327.561 245.745 302.3 229.568 -430.984 PRESSAVG: 42863500 -0.345351 8.37296 42.2549 8.37296 8.12055 -24.9923 42.2549 -24.9923 16.3113 GPRESSAVG: 42863500 -2.07988 9.02798 42.323 6.53815 7.95506 -24.9604 40.3691 -24.034 15.9641 TIMING: 42863500 CPU: 38728.9, 0.00931652/step Wall: 38728.9, 0.00931652/step, 18.4687 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42863500 1935.6982 10474.3702 6916.3908 87.5482 -81166.9663 604.5285 0.0000 0.0000 24442.8170 -36705.6134 310.6225 -61148.4303 -36521.8906 310.8039 -272.3382 -273.1172 350764.4538 8.0288 7.2798 PRESSURE: 42864000 -903.17 -279.44 -58.0031 -279.44 115.93 73.9501 -58.0031 73.9501 584.082 GPRESSURE: 42864000 -723.243 -300.72 28.0017 -263.504 94.2117 151.262 -22.0194 39.4747 480.756 PRESSAVG: 42864000 -7.57594 23.9657 67.7443 23.9657 -12.4991 -22.2793 67.7443 -22.2793 -15.497 GPRESSAVG: 42864000 -6.38587 20.9497 68.6111 25.7325 -14.1169 -20.0499 68.6561 -23.2681 -14.9256 TIMING: 42864000 CPU: 38733.5, 0.00930173/step Wall: 38733.5, 0.00930173/step, 18.4381 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42864000 1884.5184 10525.4376 6938.0055 82.1684 -81205.0307 501.2350 0.0000 0.0000 24451.9068 -36821.7591 310.7380 -61273.6658 -36650.6214 311.9429 -67.7191 -49.4252 351672.9865 -11.8573 -11.8094 PRESSURE: 42864500 -206.687 -223.21 257.282 -223.21 -71.7059 74.0244 257.282 74.0244 -381.054 GPRESSURE: 42864500 -397.768 -366.017 235.513 -16.9588 85.6705 42.2061 251.915 -28.7519 -357.851 PRESSAVG: 42864500 -0.0584164 -19.0484 30.088 -19.0484 15.082 23.982 30.088 23.982 21.9964 GPRESSAVG: 42864500 -1.39255 -19.3925 29.367 -21.9091 13.6524 23.1512 29.7503 25.3164 24.5046 TIMING: 42864500 CPU: 38738.2, 0.00928447/step Wall: 38738.2, 0.00928447/step, 18.4026 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42864500 1913.2881 10526.0283 6898.2656 89.0018 -81644.9118 758.9139 0.0000 0.0000 24370.1430 -37089.2712 309.6989 -61459.4142 -36917.9832 311.2214 -219.8156 -223.3162 351187.8543 12.3400 12.2548 LDB: ============= START OF LOAD BALANCING ============== 38744.3 LDB: ============== END OF LOAD BALANCING =============== 38744.3 LDB: =============== DONE WITH MIGRATION ================ 38744.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38744.7 LDB: Largest compute 3084 load 0.041340 is 12.6% of average load 0.329339 LDB: Average compute 0.011230 is 3.4% of average load 0.329339 LDB: TIME 38744.7 LOAD: AVG 0.329339 MAX 0.349476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38744.7 LOAD: AVG 0.329339 MAX 0.349476 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38744.7 LOAD: AVG 0.329339 MAX 0.346972 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38744.7 LDB: =============== DONE WITH MIGRATION ================ 38744.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42865000 WRITING COORDINATES TO RESTART FILE AT STEP 42865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42865000 -399.769 -186.71 331.074 -186.71 -110.224 -76.3717 331.074 -76.3717 388.852 GPRESSURE: 42865000 -425.332 -146.03 387.078 -3.35342 -20.781 -129.714 301.777 -58.2868 315.176 PRESSAVG: 42865000 -12.0395 -23.2317 12.6653 -23.2317 9.03548 -63.8021 12.6653 -63.8021 -15.8463 GPRESSAVG: 42865000 -13.5429 -21.6568 12.7286 -23.2837 11.3257 -65.4049 13.1425 -63.8348 -18.2216 TIMING: 42865000 CPU: 38742.8, 0.00931538/step Wall: 38742.8, 0.00931538/step, 18.4626 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42865000 1900.7051 10464.7589 6965.1717 78.9651 -81599.8481 739.0579 0.0000 0.0000 24517.1138 -36934.0756 311.5667 -61451.1894 -36754.2208 310.4336 -40.3805 -43.6457 349817.3920 -6.2834 -6.8129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42865000 PRESSURE: 42865500 -86.6136 630.871 -324.1 630.871 -113.817 -248.393 -324.1 -248.393 -3.70667 GPRESSURE: 42865500 14.9699 425.561 -407.863 376.152 -194.019 -192.356 -248.135 -179.484 -66.0425 PRESSAVG: 42865500 13.7086 -7.489 85.4788 -7.489 35.0078 -84.6488 85.4788 -84.6488 -28.9618 GPRESSAVG: 42865500 14.4572 -7.37131 84.2647 -6.75875 34.3291 -84.0388 86.7932 -84.731 -28.4266 TIMING: 42865500 CPU: 38747.5, 0.00930046/step Wall: 38747.5, 0.00930046/step, 18.4317 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42865500 1869.1743 10395.4365 6876.9939 81.7176 -81165.1509 550.3169 0.0000 0.0000 24468.5252 -36922.9866 310.9492 -61391.5118 -36739.5559 311.2661 -68.0456 -81.6971 351494.8713 6.5849 6.7866 PRESSURE: 42866000 266 -176.899 320.859 -176.899 40.5083 -10.3288 320.859 -10.3288 -17.5854 GPRESSURE: 42866000 296.027 -174.294 249.113 -47.8246 -116.981 101.756 456.439 -91.5883 138.858 PRESSAVG: 42866000 -28.9016 6.69813 14.6196 6.69813 11.2921 -50.7224 14.6196 -50.7224 5.80052 GPRESSAVG: 42866000 -29.8034 5.85925 14.0934 7.76254 10.9974 -48.4826 14.5601 -50.3484 8.00942 TIMING: 42866000 CPU: 38752.2, 0.009397/step Wall: 38752.2, 0.009397/step, 18.6217 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42866000 1873.6958 10382.4009 6889.6560 93.0047 -81124.1471 387.1892 0.0000 0.0000 24463.9333 -37034.2672 310.8908 -61498.2004 -36860.7782 310.2106 96.3078 105.9680 349766.2091 -3.9363 -3.5989 PRESSURE: 42866500 -389.455 228.672 271.153 228.672 197.725 160.196 271.153 160.196 49.1584 GPRESSURE: 42866500 -164.346 196.106 170.77 -3.32604 183.185 80.1375 125.151 265.409 -78.6728 PRESSAVG: 42866500 48.8788 -85.5366 25.2214 -85.5366 -48.4173 -1.22168 25.2214 -1.22168 -1.24305 GPRESSAVG: 42866500 48.049 -85.5859 25.6729 -85.93 -45.7772 0.0564192 26.0438 -1.5109 -1.53755 TIMING: 42866500 CPU: 38756.8, 0.00930113/step Wall: 38756.8, 0.00930113/step, 18.4305 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42866500 1887.4652 10553.6372 6854.6132 90.3613 -81221.9410 448.9136 0.0000 0.0000 24398.6040 -36988.3464 310.0606 -61386.9504 -36808.9513 310.5533 -47.5240 -19.9445 349944.8102 -0.2605 0.2447 LDB: ============= START OF LOAD BALANCING ============== 38759.3 LDB: ============== END OF LOAD BALANCING =============== 38759.3 LDB: =============== DONE WITH MIGRATION ================ 38759.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38759.7 LDB: Largest compute 3083 load 0.042880 is 13.0% of average load 0.329071 LDB: Average compute 0.011262 is 3.4% of average load 0.329071 LDB: TIME 38759.7 LOAD: AVG 0.329071 MAX 0.359438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38759.7 LOAD: AVG 0.329071 MAX 0.359438 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38759.7 LOAD: AVG 0.329071 MAX 0.346928 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38759.7 LDB: =============== DONE WITH MIGRATION ================ 38759.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42867000 -347.07 -163.232 257.945 -163.232 -344.84 -302.976 257.945 -302.976 -176.57 GPRESSURE: 42867000 -273.266 -208.088 254.021 -66.3898 -295.621 -175.46 132.829 -129.121 -204.269 PRESSAVG: 42867000 64.9641 -15.9866 -5.56109 -15.9866 -40.4087 -0.15399 -5.56109 -0.15399 4.76759 GPRESSAVG: 42867000 66.2801 -13.7151 -4.51682 -15.3585 -41.3295 -0.147708 -6.20329 -2.18497 5.06181 TIMING: 42867000 CPU: 38761.5, 0.00927582/step Wall: 38761.5, 0.00927582/step, 18.379 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42867000 1923.3653 10549.1899 6910.5785 102.9152 -81405.5246 578.3317 0.0000 0.0000 24290.6000 -37050.5440 308.6881 -61341.1440 -36875.2256 311.0223 -289.4934 -257.7187 350020.5241 9.7744 10.0041 PRESSURE: 42867500 580.531 -26.7678 46.8572 -26.7678 168.438 29.9528 46.8572 29.9528 584.001 GPRESSURE: 42867500 737.951 -271.029 -24.6819 107.185 142.985 -4.68679 117.113 -15.8975 548.728 PRESSAVG: 42867500 45.9958 -29.3534 -65.4539 -29.3534 -67.1632 -10.8147 -65.4539 -10.8147 24.1036 GPRESSAVG: 42867500 44.3603 -31.4825 -64.6972 -28.0551 -69.1715 -10.9008 -66.663 -8.7626 23.9591 TIMING: 42867500 CPU: 38766.1, 0.00927868/step Wall: 38766.1, 0.00927868/step, 18.3834 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42867500 1943.4814 10313.0039 6845.9521 84.7379 -81590.9583 902.2677 0.0000 0.0000 24410.8102 -37090.7050 310.2158 -61501.5152 -36903.8942 310.0451 444.3233 476.5547 350381.2186 0.9787 -0.2840 PRESSURE: 42868000 200.074 -304.048 -203.88 -304.048 105.96 115.637 -203.88 115.637 -8.26777 GPRESSURE: 42868000 210.877 -160.549 -294.956 -374.623 26.5666 54.893 -20.9702 152.784 69.8133 PRESSAVG: 42868000 -8.28179 -60.5104 -37.1442 -60.5104 -44.202 -7.12298 -37.1442 -7.12298 11.9115 GPRESSAVG: 42868000 -6.61817 -60.0602 -37.0664 -59.7522 -44.1044 -5.14973 -35.7867 -7.05538 12.0083 TIMING: 42868000 CPU: 38770.7, 0.00925538/step Wall: 38770.7, 0.00925538/step, 18.3359 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42868000 1887.7314 10388.7013 6846.8941 81.3629 -81363.2018 748.7259 0.0000 0.0000 24225.1636 -37184.6226 307.8565 -61409.7862 -37011.3763 310.0204 99.2555 102.4191 350803.4049 -13.5241 -12.9048 LDB: ============= START OF LOAD BALANCING ============== 38774.1 LDB: ============== END OF LOAD BALANCING =============== 38774.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38774.1 LDB: ============= START OF LOAD BALANCING ============== 38774.5 LDB: Largest compute 454 load 0.042323 is 12.8% of average load 0.329379 LDB: Average compute 0.011223 is 3.4% of average load 0.329379 LDB: TIME 38774.5 LOAD: AVG 0.329379 MAX 0.356638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38774.5 LOAD: AVG 0.329379 MAX 0.356638 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38774.5 LOAD: AVG 0.329379 MAX 0.347066 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38774.5 LDB: =============== DONE WITH MIGRATION ================ 38774.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42868500 -407.668 -50.6153 -56.1738 -50.6153 293.095 136.951 -56.1738 136.951 -76.0224 GPRESSURE: 42868500 -444.697 -87.3463 -87.709 -37.5048 398.032 -25.5956 159.381 254.055 -45.0688 PRESSAVG: 42868500 -7.05979 34.2176 5.97641 34.2176 -25.0036 -5.46304 5.97641 -5.46304 -34.9446 GPRESSAVG: 42868500 -9.57342 30.8377 6.2503 36.4859 -25.0046 -5.33838 5.90239 -4.6828 -35.2659 TIMING: 42868500 CPU: 38775.4, 0.00928561/step Wall: 38775.4, 0.00928562/step, 18.3945 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42868500 1912.8136 10453.9422 6898.3757 106.6138 -81513.4572 565.8464 0.0000 0.0000 24257.9974 -37317.8680 308.2738 -61575.8654 -37142.4207 308.4466 -63.5319 -30.5780 349811.3064 -22.3360 -23.2813 PRESSURE: 42869000 -402.249 303.201 41.729 303.201 -180.476 -352.955 41.729 -352.955 135.24 GPRESSURE: 42869000 -299.599 260.63 -3.09674 299.374 -239.446 -160.893 116.719 -176.868 189.174 PRESSAVG: 42869000 -19.408 -0.959751 -13.7143 -0.959751 -18.6275 -63.8937 -13.7143 -63.8937 -8.22764 GPRESSAVG: 42869000 -20.2064 -0.182049 -14.232 -2.23436 -17.7136 -62.7119 -13.5526 -61.1438 -9.22451 TIMING: 42869000 CPU: 38780, 0.00930072/step Wall: 38780, 0.00930072/step, 18.4232 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42869000 1934.9447 10367.1372 6833.7830 91.3941 -81450.0673 562.7480 0.0000 0.0000 24334.9570 -37325.1033 309.2518 -61660.0603 -37151.2928 309.4138 -149.1617 -116.6234 350534.9429 -15.4210 -15.7148 PRESSURE: 42869500 -80.1079 3.78516 415.55 3.78516 -41.7541 -191.35 415.55 -191.35 -275.987 GPRESSURE: 42869500 -109.412 -110.23 347.956 73.2695 49.2411 -113.496 395.697 -242.97 -276.376 PRESSAVG: 42869500 27.9086 10.9296 37.9584 10.9296 -34.4312 54.8215 37.9584 54.8215 -0.0882695 GPRESSAVG: 42869500 27.5198 11.1467 39.0545 11.1007 -33.636 54.1111 38.3974 53.4071 -0.112366 TIMING: 42869500 CPU: 38784.7, 0.00927725/step Wall: 38784.7, 0.00927725/step, 18.3754 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42869500 1918.6977 10276.9226 6920.1025 90.1736 -81525.1183 638.6565 0.0000 0.0000 24351.3208 -37329.2446 309.4598 -61680.5654 -37159.1781 309.1682 -132.6165 -112.1824 350381.5870 -2.2036 -2.0762 LDB: ============= START OF LOAD BALANCING ============== 38789 LDB: ============== END OF LOAD BALANCING =============== 38789 LDB: =============== DONE WITH MIGRATION ================ 38789 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38789.4 LDB: Largest compute 454 load 0.043115 is 13.1% of average load 0.329801 LDB: Average compute 0.011247 is 3.4% of average load 0.329801 LDB: TIME 38789.4 LOAD: AVG 0.329801 MAX 0.359288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38789.4 LOAD: AVG 0.329801 MAX 0.359288 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38789.4 LOAD: AVG 0.329801 MAX 0.347634 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38789.4 LDB: =============== DONE WITH MIGRATION ================ 38789.4 Info: useSync: 1 useProxySync: 0 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 -3.02978 69.0266 506.774 69.0266 -458.932 167.03 506.774 167.03 -215.045 GPRESSURE: 42870000 -113.229 20.7583 397.942 77.0835 -392.669 178.095 511.857 103.432 -160.021 PRESSAVG: 42870000 8.37783 30.7278 10.5532 30.7278 -12.0312 -7.33319 10.5532 -7.33319 8.07245 GPRESSAVG: 42870000 8.35274 30.548 11.0776 29.4405 -13.0952 -7.15662 10.537 -8.22248 8.22624 TIMING: 42870000 CPU: 38789.3, 0.00934602/step Wall: 38789.3, 0.00934602/step, 18.5103 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42870000 1886.1827 10497.4447 6867.4997 89.4051 -81398.1983 631.2454 0.0000 0.0000 24497.0270 -36929.3937 311.3114 -61426.4207 -36757.2706 309.5829 -225.6692 -221.9730 349771.0939 1.4730 1.1613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42870000 PRESSURE: 42870500 188.597 -233.112 -179.185 -233.112 -31.5539 -136.804 -179.185 -136.804 211.989 GPRESSURE: 42870500 292.692 -191.017 -95.6836 -349.051 -81.522 -217.5 -244.332 -95.4729 295.007 PRESSAVG: 42870500 -0.32152 -18.1378 -22.0018 -18.1378 29.0293 -13.8362 -22.0018 -13.8362 10.9712 GPRESSAVG: 42870500 0.186092 -18.5161 -20.0629 -15.306 29.7873 -15.2909 -23.5913 -13.3697 9.76226 TIMING: 42870500 CPU: 38794, 0.0093049/step Wall: 38794, 0.0093049/step, 18.4276 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42870500 1866.5420 10440.9087 6851.4598 92.1981 -81471.8102 545.3801 0.0000 0.0000 24530.7066 -37144.6148 311.7394 -61675.3214 -36957.6002 311.3539 123.0106 168.7256 348753.3455 13.2263 13.2452 PRESSURE: 42871000 288.945 -130.7 52.1773 -130.7 136.988 220.52 52.1773 220.52 232.118 GPRESSURE: 42871000 282.155 -251.462 121.263 -92.8304 151.077 194.357 62.7623 178.248 306.052 PRESSAVG: 42871000 56.2628 -48.6523 -43.3137 -48.6523 -30.5116 6.34633 -43.3137 6.34633 -12.4945 GPRESSAVG: 42871000 57.753 -48.5029 -42.5349 -47.9369 -30.3028 6.72359 -42.4254 6.24809 -12.1821 TIMING: 42871000 CPU: 38798.7, 0.00935233/step Wall: 38798.7, 0.00935233/step, 18.5202 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42871000 1830.0351 10366.9433 6872.7629 96.6870 -81762.4341 744.8651 0.0000 0.0000 24396.6218 -37454.5190 310.0354 -61851.1408 -37273.9715 309.2266 219.3503 246.4280 349732.5005 4.4189 5.0893 LDB: ============= START OF LOAD BALANCING ============== 38803.9 LDB: ============== END OF LOAD BALANCING =============== 38803.9 LDB: =============== DONE WITH MIGRATION ================ 38803.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38804.3 LDB: Largest compute 3083 load 0.043624 is 13.2% of average load 0.329767 LDB: Average compute 0.011269 is 3.4% of average load 0.329767 LDB: TIME 38804.3 LOAD: AVG 0.329767 MAX 0.366236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38804.3 LOAD: AVG 0.329767 MAX 0.366236 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38804.3 LOAD: AVG 0.329767 MAX 0.347035 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38804.3 LDB: =============== DONE WITH MIGRATION ================ 38804.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42871500 -354.084 184.284 168.061 184.284 46.943 -301.153 168.061 -301.153 230.802 GPRESSURE: 42871500 -249.377 111.047 128.744 286.791 -27.0287 -390.86 0.783326 -453.945 269.004 PRESSAVG: 42871500 85.0616 47.2763 17.0091 47.2763 -1.0618 21.5313 17.0091 21.5313 -22.3028 GPRESSAVG: 42871500 85.4548 48.225 15.8716 46.8721 -2.1318 21.5872 15.4472 19.1361 -22.8028 TIMING: 42871500 CPU: 38803.3, 0.00933337/step Wall: 38803.3, 0.00933337/step, 18.4814 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42871500 1917.0834 10448.4672 6891.1707 97.6798 -81575.7408 718.8074 0.0000 0.0000 24328.0365 -37174.4959 309.1639 -61502.5324 -36996.8172 310.0271 -25.4463 -2.4673 349281.5535 20.5657 20.1734 PRESSURE: 42872000 -158.356 -210.114 94.3871 -210.114 -351.837 343.617 94.3871 343.617 -341.611 GPRESSURE: 42872000 75.8413 -12.3147 -117.561 -86.4496 -457.303 224.981 -60.9596 424.744 -321.921 PRESSAVG: 42872000 60.298 2.27037 30.2122 2.27037 -20.1943 24.0172 30.2122 24.0172 10.4287 GPRESSAVG: 42872000 61.6778 2.64513 31.4588 3.54325 -18.182 22.6051 27.8404 22.6136 11.0759 TIMING: 42872000 CPU: 38808, 0.00926683/step Wall: 38808, 0.00926683/step, 18.3483 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42872000 1903.6563 10298.0954 6900.1815 87.6342 -81477.9300 534.2193 0.0000 0.0000 24375.3212 -37378.8223 309.7648 -61754.1434 -37198.9491 309.3438 -283.9348 -234.4609 348525.0975 16.8441 18.1905 PRESSURE: 42872500 -156.025 -148.824 26.4981 -148.824 -209.522 34.9184 26.4981 34.9184 -41.2834 GPRESSURE: 42872500 -132.409 -55.7507 -101.428 -29.5159 -191.155 -7.42107 110.597 18.4578 10.0272 PRESSAVG: 42872500 -46.4093 33.7232 -40.0472 33.7232 -20.381 13.072 -40.0472 13.072 23.2176 GPRESSAVG: 42872500 -45.1121 35.2199 -40.4386 32.8433 -20.9577 12.6844 -39.3881 12.1048 22.1826 TIMING: 42872500 CPU: 38812.6, 0.00932507/step Wall: 38812.6, 0.00932507/step, 18.4623 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42872500 1890.8562 10427.4956 6844.1945 96.6128 -81467.1551 466.5161 0.0000 0.0000 24167.8987 -37573.5812 307.1288 -61741.4799 -37406.4090 309.3677 -135.6102 -104.5121 350383.9477 -14.5242 -14.6291 LDB: ============= START OF LOAD BALANCING ============== 38818.8 LDB: ============== END OF LOAD BALANCING =============== 38818.8 LDB: =============== DONE WITH MIGRATION ================ 38818.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38819.2 LDB: Largest compute 3083 load 0.042951 is 13.0% of average load 0.330448 LDB: Average compute 0.011255 is 3.4% of average load 0.330448 LDB: TIME 38819.2 LOAD: AVG 0.330448 MAX 0.356502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38819.2 LOAD: AVG 0.330448 MAX 0.356502 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38819.2 LOAD: AVG 0.330448 MAX 0.347914 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38819.2 LDB: =============== DONE WITH MIGRATION ================ 38819.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42873000 -543.53 -178.299 -243.511 -178.299 -494.082 -150.225 -243.511 -150.225 97.6463 GPRESSURE: 42873000 -485.81 -124.363 -424.133 -204.549 -475.434 -118.193 -87.0339 -206.604 93.6249 PRESSAVG: 42873000 -5.26405 28.7549 -7.31404 28.7549 25.3013 -28.0734 -7.31404 -28.0734 -7.04228 GPRESSAVG: 42873000 -6.23018 28.1538 -7.3349 27.1482 25.7971 -28.4679 -8.09609 -25.1081 -6.63592 TIMING: 42873000 CPU: 38817.3, 0.00932764/step Wall: 38817.3, 0.00932764/step, 18.4661 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42873000 1930.5840 10380.0597 6875.9280 91.4441 -81466.7734 615.9804 0.0000 0.0000 24294.4854 -37278.2919 308.7375 -61572.7773 -37113.7162 308.5154 -313.3218 -289.2065 349811.0413 4.3317 4.3103 PRESSURE: 42873500 498.483 -31.5515 292.036 -31.5515 -93.1356 -250.145 292.036 -250.145 266.094 GPRESSURE: 42873500 550.412 139.986 320.566 -39.2617 -33.1635 -302.271 310.972 -187.689 215.177 PRESSAVG: 42873500 -59.1719 54.7765 -11.7354 54.7765 70.2128 -39.8992 -11.7354 -39.8992 -20.7059 GPRESSAVG: 42873500 -56.8607 54.5472 -11.9345 56.1129 71.9872 -38.2341 -10.8194 -42.9236 -22.0227 TIMING: 42873500 CPU: 38821.9, 0.00926049/step Wall: 38821.9, 0.00926049/step, 18.3319 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42873500 1876.6411 10373.9205 6872.4418 90.6154 -81775.8274 830.7798 0.0000 0.0000 24560.3214 -37171.1073 312.1158 -61731.4286 -36989.4045 310.0167 223.8136 244.1419 349992.2383 -3.2217 -2.2987 PRESSURE: 42874000 -215.736 -385.249 -94.9755 -385.249 225.902 -97.7653 -94.9755 -97.7653 -385.594 GPRESSURE: 42874000 -262.795 -370.375 -93.8923 -411.273 163.554 -173.401 -182.477 -259.699 -178.602 PRESSAVG: 42874000 -3.26732 43.6953 2.41127 43.6953 -2.88088 -47.9946 2.41127 -47.9946 -26.1399 GPRESSAVG: 42874000 -4.21204 41.3012 0.328407 45.8849 -3.66516 -46.9426 2.19409 -48.9436 -26.3518 TIMING: 42874000 CPU: 38826.6, 0.00928841/step Wall: 38826.6, 0.00928841/step, 18.3859 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42874000 1892.4814 10319.9964 6891.5398 86.8871 -81510.2611 539.2735 0.0000 0.0000 24431.6985 -37348.3844 310.4812 -61780.0829 -37168.9300 309.4593 -125.1428 -92.6145 349673.3043 -10.7627 -11.4097 PRESSURE: 42874500 -393.8 -162.656 -83.0977 -162.656 -404.847 123.926 -83.0977 123.926 24.017 GPRESSURE: 42874500 -294.909 -111.232 -73.2904 -209.696 -382.367 77.994 78.2321 319.447 -20.7108 PRESSAVG: 42874500 40.8148 41.751 -60.7432 41.751 -18.5222 -27.0736 -60.7432 -27.0736 37.3917 GPRESSAVG: 42874500 41.1567 41.5032 -59.8016 40.1893 -18.5367 -27.9775 -59.7936 -25.2132 37.5286 TIMING: 42874500 CPU: 38831.2, 0.00931469/step Wall: 38831.2, 0.00931469/step, 18.4366 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42874500 1886.2158 10380.4997 6873.1758 98.9070 -81625.0851 580.1502 0.0000 0.0000 24437.6173 -37368.5194 310.5564 -61806.1367 -37183.4544 308.8688 -258.2100 -232.6621 349812.5594 19.8948 20.0495 LDB: ============= START OF LOAD BALANCING ============== 38833.7 LDB: ============== END OF LOAD BALANCING =============== 38833.7 LDB: =============== DONE WITH MIGRATION ================ 38833.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38834.1 LDB: Largest compute 732 load 0.041793 is 12.6% of average load 0.330506 LDB: Average compute 0.011248 is 3.4% of average load 0.330506 LDB: TIME 38834.1 LOAD: AVG 0.330506 MAX 0.355655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38834.1 LOAD: AVG 0.330506 MAX 0.355655 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38834.1 LOAD: AVG 0.330506 MAX 0.348285 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38834.1 LDB: =============== DONE WITH MIGRATION ================ 38834.1 Info: useSync: 1 useProxySync: 0 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 583.086 177.888 -133.426 177.888 190.339 -151.633 -133.426 -151.633 286.223 GPRESSURE: 42875000 587.017 73.9471 -4.29062 253.284 219.527 -98.1761 -103.678 -212.255 310.956 PRESSAVG: 42875000 12.089 3.98902 14.4715 3.98902 -43.2271 -4.05313 14.4715 -4.05313 24.1804 GPRESSAVG: 42875000 11.2571 4.1063 14.1423 2.561 -43.712 -5.21562 15.7453 -2.83917 23.9525 TIMING: 42875000 CPU: 38835.9, 0.00936695/step Wall: 38835.9, 0.00936695/step, 18.5387 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42875000 1868.1096 10383.1974 6930.3639 84.7048 -81563.2062 678.1498 0.0000 0.0000 24566.9447 -37051.7361 312.1999 -61618.6808 -36871.4471 310.7715 353.2161 372.5001 349953.5122 -2.3193 -2.8341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42875000 PRESSURE: 42875500 -256.901 -81.4704 36.8752 -81.4704 -314.986 236.018 36.8752 236.018 106.643 GPRESSURE: 42875500 -181.658 -126.864 154.403 80.084 -315.969 264.872 67.7568 101.481 47.9111 PRESSAVG: 42875500 -29.1347 -13.994 11.8486 -13.994 5.85599 -32.7515 11.8486 -32.7515 -11.9658 GPRESSAVG: 42875500 -30.1108 -14.9096 11.3492 -13.2909 6.75849 -32.5506 9.01515 -32.9881 -12.3038 TIMING: 42875500 CPU: 38840.6, 0.00934601/step Wall: 38840.6, 0.00934601/step, 18.496 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42875500 1914.2509 10407.4514 6887.2680 95.9291 -81458.0633 611.3668 0.0000 0.0000 24451.3669 -37090.4302 310.7312 -61541.7971 -36916.3038 310.8273 -155.0815 -149.9050 349574.0408 -11.7481 -11.8854 PRESSURE: 42876000 765.094 -143.245 220.329 -143.245 437.993 -25.3936 220.329 -25.3936 289.015 GPRESSURE: 42876000 756.17 -26.7934 86.7864 -149.646 406.245 -20.0289 371.412 -74.4837 411.319 PRESSAVG: 42876000 -62.8092 22.0659 -1.31336 22.0659 45.4731 -41.7473 -1.31336 -41.7473 23.903 GPRESSAVG: 42876000 -65.6085 21.2003 -1.10049 22.8184 46.591 -42.0087 -1.34647 -42.6209 24.9632 TIMING: 42876000 CPU: 38845.2, 0.00927044/step Wall: 38845.2, 0.00927044/step, 18.3452 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42876000 1862.6942 10513.2434 6910.4702 96.6278 -81576.1095 801.7303 0.0000 0.0000 24426.0360 -36965.3076 310.4092 -61391.3435 -36786.4768 311.5424 497.3673 524.5781 350294.6496 2.1890 1.9819 LDB: ============= START OF LOAD BALANCING ============== 38848.6 LDB: ============== END OF LOAD BALANCING =============== 38848.6 LDB: =============== DONE WITH MIGRATION ================ 38848.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38849 LDB: Largest compute 454 load 0.044338 is 13.5% of average load 0.328946 LDB: Average compute 0.011244 is 3.4% of average load 0.328946 LDB: TIME 38849 LOAD: AVG 0.328946 MAX 0.354494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38849 LOAD: AVG 0.328946 MAX 0.354494 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38849 LOAD: AVG 0.328946 MAX 0.346579 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38849 LDB: =============== DONE WITH MIGRATION ================ 38849 Info: useSync: 1 useProxySync: 0 PRESSURE: 42876500 221.967 -179.963 -87.2636 -179.963 -223.392 -165.413 -87.2636 -165.413 330.379 GPRESSURE: 42876500 178.023 -200.489 64.7343 -14.4519 -162.74 -106.584 -212.458 -129.189 311.536 PRESSAVG: 42876500 -31.6453 -12.3261 27.7953 -12.3261 52.8286 -12.2803 27.7953 -12.2803 9.82046 GPRESSAVG: 42876500 -29.6943 -13.2567 26.7852 -12.6274 51.9602 -11.2307 28.547 -12.5578 11.6721 TIMING: 42876500 CPU: 38849.9, 0.00935762/step Wall: 38849.9, 0.00935762/step, 18.5164 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42876500 1910.8688 10449.4467 6913.7998 97.4672 -81134.1046 528.1475 0.0000 0.0000 24499.9307 -36734.4439 311.3483 -61234.3747 -36556.2655 311.1840 109.6513 108.9394 350807.5412 10.3346 11.3127 PRESSURE: 42877000 347.047 131.714 86.3412 131.714 207.955 121.126 86.3412 121.126 331.968 GPRESSURE: 42877000 472.777 107.917 59.462 71.3274 159.25 93.3945 78.652 23.0471 289.246 PRESSAVG: 42877000 47.0359 -35.5922 -8.53165 -35.5922 -58.3409 11.7029 -8.53165 11.7029 11.0121 GPRESSAVG: 42877000 47.8306 -35.1224 -7.14139 -35.6489 -60.5701 12.1995 -8.82151 10.7277 11.2008 TIMING: 42877000 CPU: 38854.6, 0.00934799/step Wall: 38854.6, 0.00934799/step, 18.496 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42877000 1862.8411 10508.7824 6869.9074 85.2888 -81004.8729 487.7177 0.0000 0.0000 24301.8653 -36888.4702 308.8313 -61190.3355 -36703.6168 310.9806 295.6569 307.0909 350061.5647 -0.0976 -0.5129 PRESSURE: 42877500 -35.6905 -173.718 -71.0328 -173.718 -7.23674 -119.879 -71.0328 -119.879 -357.197 GPRESSURE: 42877500 21.4326 -69.9926 65.3056 -197.806 -110.848 -90.7342 -76.2045 -10.6294 -291.981 PRESSAVG: 42877500 46.4388 50.6672 -25.6217 50.6672 -49.7767 -1.94519 -25.6217 -1.94519 -0.679012 GPRESSAVG: 42877500 45.8309 51.314 -25.4965 49.4361 -49.2265 -2.4118 -24.0985 -2.87247 -0.460548 TIMING: 42877500 CPU: 38859.2, 0.0092537/step Wall: 38859.2, 0.0092537/step, 18.3082 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42877500 1905.7301 10327.6889 6895.0698 92.8362 -81272.2260 593.7995 0.0000 0.0000 24393.2710 -37063.8306 309.9929 -61457.1016 -36885.9043 309.9298 -133.3748 -127.1322 350556.4111 -1.3389 -1.2854 LDB: ============= START OF LOAD BALANCING ============== 38863.5 LDB: ============== END OF LOAD BALANCING =============== 38863.5 LDB: =============== DONE WITH MIGRATION ================ 38863.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38863.9 LDB: Largest compute 3083 load 0.041713 is 12.7% of average load 0.328507 LDB: Average compute 0.011215 is 3.4% of average load 0.328507 LDB: TIME 38863.9 LOAD: AVG 0.328507 MAX 0.358911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38863.9 LOAD: AVG 0.328507 MAX 0.358911 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38863.9 LOAD: AVG 0.328507 MAX 0.346149 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38863.9 LDB: =============== DONE WITH MIGRATION ================ 38863.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42878000 94.1916 4.86911 360.511 4.86911 189.847 61.488 360.511 61.488 184.41 GPRESSURE: 42878000 161.719 23.0688 295.901 -24.5701 43.6731 232.422 123.81 -5.72336 250.256 PRESSAVG: 42878000 45.2898 15.5751 -47.549 15.5751 -65.5917 3.20986 -47.549 3.20986 3.91402 GPRESSAVG: 42878000 46.1689 18.405 -48.8571 15.7767 -65.784 4.96839 -47.2529 4.68052 2.90176 TIMING: 42878000 CPU: 38863.9, 0.0093195/step Wall: 38863.9, 0.0093195/step, 18.4371 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42878000 1914.3613 10310.0889 6852.3974 86.7660 -81492.8978 651.1088 0.0000 0.0000 24560.2247 -37117.9507 312.1145 -61678.1755 -36942.7963 310.1499 156.1493 151.8828 349855.1747 -5.4626 -5.5711 PRESSURE: 42878500 164.727 -319.988 226.265 -319.988 30.0952 -395.738 226.265 -395.738 -6.49676 GPRESSURE: 42878500 120.907 -489.346 305.397 -291.696 192.522 -389.899 119.596 -182.062 -101.507 PRESSAVG: 42878500 -5.19801 -10.9705 -24.2001 -10.9705 -22.7025 -16.3047 -24.2001 -16.3047 7.85935 GPRESSAVG: 42878500 -4.39432 -10.3496 -22.9492 -11.4122 -21.5536 -17.0906 -26.7741 -18.1493 6.17698 TIMING: 42878500 CPU: 38868.5, 0.00934912/step Wall: 38868.5, 0.00934912/step, 18.4944 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42878500 1910.6148 10455.8937 6859.5417 98.7563 -81372.6062 694.5187 0.0000 0.0000 24464.5978 -36888.6833 310.8993 -61353.2811 -36708.5969 310.3889 62.7750 70.6409 349956.5852 -6.6804 -6.5903 PRESSURE: 42879000 304.26 99.5882 236.75 99.5882 579.671 -196.78 236.75 -196.78 275.342 GPRESSURE: 42879000 337.611 218.805 208.283 177.877 612.041 -139.56 246.068 -309.171 284.318 PRESSAVG: 42879000 -16.9305 4.14175 39.9843 4.14175 -19.3224 -7.7713 39.9843 -7.7713 -18.8323 GPRESSAVG: 42879000 -14.9884 4.84356 40.3087 5.23185 -18.7842 -8.18916 40.5043 -7.98025 -18.5468 TIMING: 42879000 CPU: 38873.2, 0.00926513/step Wall: 38873.2, 0.00926513/step, 18.3269 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42879000 1878.0617 10481.3064 6861.9475 88.2156 -81509.7468 765.5113 0.0000 0.0000 24666.2240 -36768.4805 313.4616 -61434.7044 -36583.4103 311.4487 386.4242 411.3231 351270.8393 -18.3617 -17.4398 LDB: ============= START OF LOAD BALANCING ============== 38878.4 LDB: ============== END OF LOAD BALANCING =============== 38878.4 LDB: =============== DONE WITH MIGRATION ================ 38878.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38878.8 LDB: Largest compute 166 load 0.041258 is 12.5% of average load 0.329168 LDB: Average compute 0.011248 is 3.4% of average load 0.329168 LDB: TIME 38878.8 LOAD: AVG 0.329168 MAX 0.357044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38878.8 LOAD: AVG 0.329168 MAX 0.357044 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38878.8 LOAD: AVG 0.329168 MAX 0.346915 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38878.8 LDB: =============== DONE WITH MIGRATION ================ 38878.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42879500 -224.969 76.6056 -49.3823 76.6056 363.021 61.6968 -49.3823 61.6968 -17.9783 GPRESSURE: 42879500 -253.677 187.486 -100.28 1.79297 360.131 -7.1608 -5.31328 20.0633 9.34304 PRESSAVG: 42879500 27.7527 24.9277 45.5406 24.9277 -18.5204 35.1875 45.5406 35.1875 -5.10305 GPRESSAVG: 42879500 26.9442 22.6807 45.757 26.0234 -16.7974 35.141 45.3833 35.092 -5.59344 TIMING: 42879500 CPU: 38877.8, 0.00935102/step Wall: 38877.8, 0.00935102/step, 18.4955 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42879500 1876.9608 10367.1918 6826.1289 103.9856 -81305.8167 623.1574 0.0000 0.0000 24553.6355 -36954.7567 312.0308 -61508.3923 -36784.4623 311.5058 40.0246 38.5992 350097.9418 1.3764 1.5178 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 305.426 -197.595 6.60678 -197.595 283.006 -209.499 6.60678 -209.499 -81.7734 GPRESSURE: 42880000 247.155 -173.481 -95.0009 -104.387 405.458 -237.832 163.484 -216.321 -25.7453 PRESSAVG: 42880000 -30.9454 1.32826 47.8916 1.32826 0.652761 10.5904 47.8916 10.5904 9.44435 GPRESSAVG: 42880000 -30.0366 0.287698 48.39 1.12839 -0.351007 10.0031 50.1704 13.2621 7.77237 TIMING: 42880000 CPU: 38882.5, 0.0093526/step Wall: 38882.5, 0.0093526/step, 18.4974 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42880000 1927.8697 10468.7670 6876.6441 92.1933 -81425.7736 666.2318 0.0000 0.0000 24444.8724 -36949.1953 310.6486 -61394.0677 -36771.4917 310.8828 168.8861 208.9557 349830.4179 -6.9494 -7.5384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42880000 PRESSURE: 42880500 312.945 -222.1 95.746 -222.1 -92.2514 -350.657 95.746 -350.657 -359.951 GPRESSURE: 42880500 289.955 -188.35 67.837 -13.5997 -32.7231 -318.115 130.656 -166.231 -321.003 PRESSAVG: 42880500 -35.6455 10.911 -0.44117 10.911 31.6212 20.0864 -0.44117 20.0864 -1.02307 GPRESSAVG: 42880500 -36.2301 11.3774 -0.578474 10.8943 32.2436 21.2187 0.068816 19.1711 -0.789672 TIMING: 42880500 CPU: 38887.2, 0.00934407/step Wall: 38887.2, 0.00934407/step, 18.4792 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42880500 1982.4241 10422.9582 6819.0782 101.0133 -81446.2456 583.5621 0.0000 0.0000 24545.0599 -36992.1497 311.9218 -61537.2096 -36814.5441 310.8556 -46.4192 -21.2572 350567.8167 -1.6825 -1.5920 LDB: ============= START OF LOAD BALANCING ============== 38893.4 LDB: ============== END OF LOAD BALANCING =============== 38893.4 LDB: =============== DONE WITH MIGRATION ================ 38893.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38893.8 LDB: Largest compute 3084 load 0.049762 is 15.1% of average load 0.329123 LDB: Average compute 0.011223 is 3.4% of average load 0.329123 LDB: TIME 38893.8 LOAD: AVG 0.329123 MAX 0.354316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38893.8 LOAD: AVG 0.329123 MAX 0.354316 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38893.8 LOAD: AVG 0.329123 MAX 0.346876 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38893.8 LDB: =============== DONE WITH MIGRATION ================ 38893.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42881000 172.857 109.056 -418.035 109.056 133.271 -48.3816 -418.035 -48.3816 -569.358 GPRESSURE: 42881000 163.811 -56.954 -403.513 -56.7046 183.294 -202.01 -444.491 -21.3645 -498.484 PRESSAVG: 42881000 1.31012 9.47554 -16.5326 9.47554 36.3226 -37.2034 -16.5326 -37.2034 -4.72332 GPRESSAVG: 42881000 0.843278 10.9831 -16.4655 9.12144 38.4758 -37.7186 -17.0741 -39.2046 -5.85054 TIMING: 42881000 CPU: 38891.9, 0.00938287/step Wall: 38891.9, 0.00938287/step, 18.5546 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42881000 1943.4573 10554.0031 6903.4790 84.6688 -81296.6902 646.3103 0.0000 0.0000 24422.2770 -36742.4946 310.3615 -61164.7716 -36560.5245 311.0556 -87.7435 -50.4598 350552.7138 10.9698 11.1562 PRESSURE: 42881500 97.7528 -10.1545 -402.413 -10.1545 290.341 20.6227 -402.413 20.6227 653.549 GPRESSURE: 42881500 207.73 -38.0823 -293.565 146.356 275.238 -229.266 -292.392 42.3872 594.415 PRESSAVG: 42881500 36.3456 -22.2752 -60.4262 -22.2752 32.7828 -0.801369 -60.4262 -0.801369 -15.4269 GPRESSAVG: 42881500 34.514 -21.5238 -61.4284 -21.5578 32.3878 0.578521 -59.9646 -1.73029 -15.2936 TIMING: 42881500 CPU: 38896.6, 0.00935975/step Wall: 38896.6, 0.00935975/step, 18.5076 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42881500 1893.0928 10480.2342 6827.7857 88.7143 -81691.1215 889.9245 0.0000 0.0000 24420.9471 -37090.4229 310.3446 -61511.3700 -36913.3789 311.9736 347.2140 359.1274 349177.9596 17.9005 17.2027 PRESSURE: 42882000 -330.407 -5.46374 146.346 -5.46374 -62.7768 -252.945 146.346 -252.945 -125.05 GPRESSURE: 42882000 -298.322 -38.007 81.0505 7.49352 -130.951 -52.7102 160.088 -316.887 -75.8671 PRESSAVG: 42882000 -23.9225 -18.3285 12.2565 -18.3285 -1.84153 12.262 12.2565 12.262 -35.4957 GPRESSAVG: 42882000 -25.539 -16.8745 12.3627 -21.303 -3.31499 14.1956 12.8667 12.7317 -36.5982 TIMING: 42882000 CPU: 38901.2, 0.00927598/step Wall: 38901.2, 0.00927598/step, 18.3407 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42882000 1948.1799 10481.0088 6896.6818 89.9454 -81063.8352 494.9646 0.0000 0.0000 24342.0911 -36810.9636 309.3425 -61153.0547 -36634.0788 310.5615 -172.7446 -168.3799 351309.1631 -20.4199 -21.8174 PRESSURE: 42882500 311.363 121.696 55.4431 121.696 187.021 -38.7288 55.4431 -38.7288 -50.7191 GPRESSURE: 42882500 370.81 279.805 127.031 294.55 124.611 222.708 -185.028 -122.53 23.9417 PRESSAVG: 42882500 10.3852 47.499 0.391343 47.499 -30.103 -33.3885 0.391343 -33.3885 -19.0058 GPRESSAVG: 42882500 11.3944 47.059 0.036912 48.8823 -31.0826 -33.8416 -1.77354 -31.4029 -19.155 TIMING: 42882500 CPU: 38905.8, 0.00923764/step Wall: 38905.8, 0.00923764/step, 18.2636 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42882500 1879.3177 10442.9099 6877.7715 98.4560 -81324.8369 612.7657 0.0000 0.0000 24372.1904 -37041.4259 309.7250 -61413.6163 -36866.3726 310.7885 149.2217 173.1207 350786.2052 -12.9079 -12.9477 LDB: ============= START OF LOAD BALANCING ============== 38908.3 LDB: ============== END OF LOAD BALANCING =============== 38908.3 LDB: =============== DONE WITH MIGRATION ================ 38908.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38908.6 LDB: Largest compute 3084 load 0.041696 is 12.6% of average load 0.329720 LDB: Average compute 0.011240 is 3.4% of average load 0.329720 LDB: TIME 38908.7 LOAD: AVG 0.32972 MAX 0.355579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38908.7 LOAD: AVG 0.32972 MAX 0.355579 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38908.7 LOAD: AVG 0.32972 MAX 0.347589 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38908.7 LDB: =============== DONE WITH MIGRATION ================ 38908.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42883000 -136.786 95.0377 -117.535 95.0377 -99.9384 -10.4477 -117.535 -10.4477 -382.617 GPRESSURE: 42883000 -105.028 217.533 -14.5575 157.176 -15.4539 36.5444 -95.7291 -74.1351 -434.976 PRESSAVG: 42883000 29.3667 47.5025 -23.1765 47.5025 -41.3055 20.8845 -23.1765 20.8845 -25.3912 GPRESSAVG: 42883000 29.3872 45.7624 -26.1893 47.7258 -39.5685 20.6503 -20.552 22.0345 -26.3226 TIMING: 42883000 CPU: 38910.5, 0.00933801/step Wall: 38910.5, 0.00933801/step, 18.4607 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42883000 1981.5155 10394.8095 6928.4007 79.6035 -81715.0892 854.9735 0.0000 0.0000 24502.3158 -36973.4707 311.3786 -61475.7865 -36793.7133 310.3711 -206.4469 -185.1525 350609.6462 -12.4433 -12.1679 PRESSURE: 42883500 -327.395 356.783 -243.06 356.783 -549.515 305.577 -243.06 305.577 -186.855 GPRESSURE: 42883500 -533.088 447.876 -298.698 200.754 -375.861 286.883 -289.167 348.602 -102.63 PRESSAVG: 42883500 -75.7034 10.75 -0.297546 10.75 11.8818 10.336 -0.297546 10.336 -25.3709 GPRESSAVG: 42883500 -78.1663 10.3234 -0.381237 9.73759 13.0112 8.73038 -1.99517 11.7425 -25.7176 TIMING: 42883500 CPU: 38915.2, 0.00936013/step Wall: 38915.2, 0.00936013/step, 18.5032 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42883500 1982.3033 10488.6401 6838.1038 79.4473 -81259.2849 478.2502 0.0000 0.0000 24544.3375 -36848.2027 311.9126 -61392.5401 -36662.1281 311.1523 -354.5882 -337.1931 350593.3801 -29.7308 -30.2909 PRESSURE: 42884000 -423.6 30.7011 256.069 30.7011 -88.0877 189.603 256.069 189.603 -220.712 GPRESSURE: 42884000 -434.509 -24.1257 214.025 36.5983 -62.8106 321.676 212.634 -57.5003 -166.467 PRESSAVG: 42884000 3.52497 -14.8841 23.2738 -14.8841 -31.5817 38.7426 23.2738 38.7426 4.17589 GPRESSAVG: 42884000 3.17895 -13.6929 23.9385 -14.1401 -31.8109 41.1868 23.0584 36.4811 4.41953 TIMING: 42884000 CPU: 38919.8, 0.0093038/step Wall: 38919.8, 0.0093038/step, 18.3905 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42884000 1937.9984 10437.9390 6892.9444 93.7055 -81058.9411 321.6986 0.0000 0.0000 24442.8374 -36931.8178 310.6228 -61374.6552 -36758.7959 311.8794 -244.1331 -221.2621 350105.7586 -7.9603 -8.0708 LDB: ============= START OF LOAD BALANCING ============== 38923.2 LDB: ============== END OF LOAD BALANCING =============== 38923.2 LDB: =============== DONE WITH MIGRATION ================ 38923.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38923.6 LDB: Largest compute 454 load 0.045770 is 13.9% of average load 0.328531 LDB: Average compute 0.011236 is 3.4% of average load 0.328531 LDB: TIME 38923.6 LOAD: AVG 0.328531 MAX 0.354678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38923.6 LOAD: AVG 0.328531 MAX 0.354678 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38923.6 LOAD: AVG 0.328531 MAX 0.346001 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38923.6 LDB: =============== DONE WITH MIGRATION ================ 38923.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42884500 -49.1881 -257.697 -88.7198 -257.697 154.946 124.193 -88.7197 124.193 -534.439 GPRESSURE: 42884500 -98.1236 -212.748 -72.0069 -93.1728 4.21257 149.346 -204.053 64.1159 -266.881 PRESSAVG: 42884500 -43.5116 22.6093 10.3568 22.6093 46.2487 -11.1391 10.3568 -11.1391 -25.3467 GPRESSAVG: 42884500 -44.5013 22.5345 12.9477 23.6569 47.7354 -11.2175 10.6248 -11.8056 -25.0261 TIMING: 42884500 CPU: 38924.5, 0.00930999/step Wall: 38924.5, 0.00931/step, 18.4015 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42884500 1894.6693 10412.3419 6924.1856 89.1294 -81191.2502 541.8873 0.0000 0.0000 24361.9819 -36967.0549 309.5952 -61329.0367 -36792.0382 311.0671 -142.8937 -120.2640 350784.8870 -7.5366 -7.2640 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 -785.498 -141.928 -83.1282 -141.928 -323.291 78.4377 -83.1282 78.4377 -200.502 GPRESSURE: 42885000 -642.128 -71.1109 38.6679 -111.54 -323.792 228.268 -123.96 77.6049 -264.358 PRESSAVG: 42885000 -48.4763 -14.5059 -11.0308 -14.5059 -4.02864 49.386 -11.0308 49.386 -2.61652 GPRESSAVG: 42885000 -47.4045 -16.0561 -12.9428 -12.8748 -4.50164 49.1014 -9.97397 49.4565 -3.29243 TIMING: 42885000 CPU: 38929.1, 0.00935361/step Wall: 38929.1, 0.00935361/step, 18.4864 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42885000 1936.1019 10446.3544 6910.2881 95.1738 -81513.2553 579.9625 0.0000 0.0000 24265.8356 -37279.5391 308.3734 -61545.3747 -37102.9269 310.1882 -436.4304 -410.0925 351623.0005 -18.3738 -18.3995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42885000 PRESSURE: 42885500 47.1916 -166.166 -158.648 -166.166 585.817 -150.571 -158.648 -150.571 288.065 GPRESSURE: 42885500 108.62 -178.597 -237.718 -133.83 593.283 -202.126 -84.2605 -391.478 269.653 PRESSAVG: 42885500 -2.58452 -54.441 -2.5938 -54.441 -20.9989 72.2668 -2.5938 72.2668 26.8158 GPRESSAVG: 42885500 -2.26243 -55.0674 -1.36563 -54.4331 -21.4758 71.4576 -2.89423 73.1343 26.9315 TIMING: 42885500 CPU: 38933.8, 0.00935012/step Wall: 38933.8, 0.00935012/step, 18.4782 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42885500 1909.1765 10372.5148 6903.2532 90.9755 -81599.1298 599.2858 0.0000 0.0000 24337.6157 -37386.3082 309.2856 -61723.9239 -37201.8780 309.7928 307.0247 323.8521 349877.5929 1.0775 1.0644 LDB: ============= START OF LOAD BALANCING ============== 38938.2 LDB: ============== END OF LOAD BALANCING =============== 38938.2 LDB: =============== DONE WITH MIGRATION ================ 38938.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38938.5 LDB: Largest compute 3083 load 0.045957 is 14.0% of average load 0.328840 LDB: Average compute 0.011221 is 3.4% of average load 0.328840 LDB: TIME 38938.5 LOAD: AVG 0.32884 MAX 0.351997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38938.5 LOAD: AVG 0.32884 MAX 0.351997 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38938.5 LOAD: AVG 0.32884 MAX 0.346277 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38938.5 LDB: =============== DONE WITH MIGRATION ================ 38938.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42886000 -90.6022 -439.558 -39.4029 -439.558 -64.0883 -296.903 -39.4029 -296.903 -92.2236 GPRESSURE: 42886000 121.987 -316.001 49.8905 -351.763 -18.0111 -211.676 -52.6545 -171.096 -237.233 PRESSAVG: 42886000 -24.9989 -61.5746 30.2634 -61.5746 56.8596 23.8457 30.2634 23.8457 3.34807 GPRESSAVG: 42886000 -26.3359 -60.2966 28.904 -60.8628 56.3444 24.4286 29.9167 19.7452 3.22304 TIMING: 42886000 CPU: 38938.5, 0.00941314/step Wall: 38938.5, 0.00941314/step, 18.6014 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42886000 1924.1143 10469.8744 6923.2764 78.5408 -81513.1554 514.8050 0.0000 0.0000 24580.0087 -37022.5358 312.3659 -61602.5445 -36855.9525 309.7814 -82.3047 -44.4191 350486.4859 11.7362 11.0772 PRESSURE: 42886500 108.233 184.124 15.0195 184.124 -107.326 -136.051 15.0195 -136.051 -146.864 GPRESSURE: 42886500 30.4801 82.7674 -57.8295 202.359 -9.14363 -60.9269 41.3111 -129.312 -110.15 PRESSAVG: 42886500 11.533 -48.9452 -33.401 -48.9452 -58.1628 52.3824 -33.401 52.3824 13.9814 GPRESSAVG: 42886500 11.5698 -49.4513 -33.7904 -47.6295 -57.4013 52.8952 -32.4554 53.3802 13.1191 TIMING: 42886500 CPU: 38943.2, 0.00932192/step Wall: 38943.2, 0.00932192/step, 18.4199 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42886500 1917.0446 10364.8306 6928.3928 97.2251 -81357.7067 563.8337 0.0000 0.0000 24374.4179 -37111.9620 309.7533 -61486.3799 -36929.0880 310.7870 -48.6523 -29.6044 351750.1387 -10.8828 -10.9041 PRESSURE: 42887000 57.3996 -59.0504 -418.7 -59.0504 245.982 -29.3679 -418.7 -29.3679 -206.213 GPRESSURE: 42887000 172.02 -143.48 -297.93 49.0975 179.841 3.18696 -231.552 -53.9117 -194.853 PRESSAVG: 42887000 -4.73868 -28.7849 24.7798 -28.7849 9.74168 -11.8674 24.7798 -11.8674 34.3772 GPRESSAVG: 42887000 -5.68929 -31.8804 24.9833 -28.9551 9.26916 -12.8706 25.3214 -13.7282 34.6907 TIMING: 42887000 CPU: 38947.8, 0.00925944/step Wall: 38947.8, 0.00925944/step, 18.2951 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42887000 1921.0172 10507.3890 6919.7225 82.5242 -81877.8563 819.2571 0.0000 0.0000 24603.5642 -37024.3820 312.6653 -61627.9462 -36842.9022 310.7272 32.3894 52.3359 351160.8166 13.1267 12.7569 LDB: ============= START OF LOAD BALANCING ============== 38953 LDB: ============== END OF LOAD BALANCING =============== 38953 LDB: =============== DONE WITH MIGRATION ================ 38953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38953.4 LDB: Largest compute 3083 load 0.044110 is 13.4% of average load 0.328306 LDB: Average compute 0.011202 is 3.4% of average load 0.328306 LDB: TIME 38953.4 LOAD: AVG 0.328306 MAX 0.347781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38953.4 LOAD: AVG 0.328306 MAX 0.347781 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38953.4 LOAD: AVG 0.328306 MAX 0.345379 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38953.4 LDB: =============== DONE WITH MIGRATION ================ 38953.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42887500 121.935 190.672 214.697 190.672 383.797 -63.556 214.697 -63.556 66.4648 GPRESSURE: 42887500 192.22 62.9484 261.093 72.2733 387.283 125.913 153.518 -72.6317 121.938 PRESSAVG: 42887500 11.4902 -26.2141 47.549 -26.2141 32.9326 7.30694 47.549 7.30694 -31.2142 GPRESSAVG: 42887500 9.64397 -23.7933 47.9508 -27.2939 32.9176 7.43339 45.588 8.61475 -28.135 TIMING: 42887500 CPU: 38952.4, 0.00922968/step Wall: 38952.4, 0.00922968/step, 18.235 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42887500 1927.2760 10505.2395 6868.5677 73.7682 -81627.3387 867.5502 0.0000 0.0000 24507.4188 -36877.5183 311.4435 -61384.9371 -36706.0087 310.3759 190.7320 233.8136 349995.5551 4.4029 4.8088 PRESSURE: 42888000 429.215 -184.439 -146.434 -184.439 195.959 -153.044 -146.434 -153.044 -92.3756 GPRESSURE: 42888000 357.296 -257.805 -77.1988 -38.9345 206.692 -129.382 -212.808 20.4059 15.796 PRESSAVG: 42888000 41.9993 -14.8501 33.7196 -14.8501 -14.411 18.2334 33.7196 18.2334 -0.167685 GPRESSAVG: 42888000 43.6804 -15.8318 32.048 -14.276 -16.4912 21.0044 36.1419 17.5826 0.680562 TIMING: 42888000 CPU: 38957.1, 0.00925236/step Wall: 38957.1, 0.00925236/step, 18.2786 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42888000 1824.9260 10470.7204 6814.4215 85.5751 -81413.1673 645.3393 0.0000 0.0000 24453.9976 -37118.1875 310.7646 -61572.1850 -36935.5929 310.4699 177.5992 193.2615 350696.0257 9.1402 9.2899 PRESSURE: 42888500 -200.951 265.186 -214.847 265.186 0.120279 204.099 -214.847 204.099 -1.01806 GPRESSURE: 42888500 -148.939 208.188 -341.044 226.177 -25.8361 301.597 -220.474 31.2001 54.7847 PRESSAVG: 42888500 48.5009 24.2365 -52.0287 24.2365 -48.7571 30.6608 -52.0287 30.6608 19.4901 GPRESSAVG: 42888500 48.4483 26.3901 -52.5388 22.9159 -48.4362 30.229 -53.9108 30.1423 19.7607 TIMING: 42888500 CPU: 38961.7, 0.00928759/step Wall: 38961.7, 0.00928758/step, 18.3468 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42888500 1960.4353 10527.3657 6899.4689 78.2943 -81462.5416 567.3072 0.0000 0.0000 24319.9667 -37109.7035 309.0613 -61429.6702 -36934.7102 310.4826 -67.2829 -39.9968 349844.1839 6.4113 6.5909 LDB: ============= START OF LOAD BALANCING ============== 38967.9 LDB: ============== END OF LOAD BALANCING =============== 38967.9 LDB: =============== DONE WITH MIGRATION ================ 38967.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38968.2 LDB: Largest compute 3084 load 0.042156 is 12.8% of average load 0.329917 LDB: Average compute 0.011240 is 3.4% of average load 0.329917 LDB: TIME 38968.2 LOAD: AVG 0.329917 MAX 0.357496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38968.3 LOAD: AVG 0.329917 MAX 0.357496 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38968.3 LOAD: AVG 0.329917 MAX 0.34746 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38968.3 LDB: =============== DONE WITH MIGRATION ================ 38968.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42889000 234.322 -44.994 -19.1104 -44.994 459.616 -156.907 -19.1104 -156.907 539.793 GPRESSURE: 42889000 165.073 93.4743 51.6502 -10.4214 585.499 -42.0596 -181.313 -31.3134 555.517 PRESSAVG: 42889000 -37.67 47.558 -26.1079 47.558 51.5481 -13.7742 -26.1079 -13.7742 12.1586 GPRESSAVG: 42889000 -39.2757 47.2343 -25.7531 47.5181 53.2598 -12.4177 -26.2872 -15.3456 11.8775 TIMING: 42889000 CPU: 38966.3, 0.00929697/step Wall: 38966.3, 0.00929697/step, 18.3641 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42889000 1918.3572 10449.5986 6891.7112 92.8701 -81620.4934 805.4284 0.0000 0.0000 24527.8128 -36934.7149 311.7026 -61462.5278 -36760.0147 310.5630 411.2436 435.3629 349171.8559 8.6789 8.6205 PRESSURE: 42889500 256.783 104.291 92.6693 104.291 44.0702 -80.5216 92.6693 -80.5216 -343.325 GPRESSURE: 42889500 188.626 -43.9831 114.713 153.091 -49.2682 -116.526 126.792 12.1952 -200.773 PRESSAVG: 42889500 -20.9373 -5.89682 31.0034 -5.89682 85.1058 77.3224 31.0034 77.3224 -19.601 GPRESSAVG: 42889500 -20.9948 -4.08495 30.6666 -5.7704 84.1474 76.8611 27.9562 79.1596 -18.1174 TIMING: 42889500 CPU: 38970.9, 0.00919974/step Wall: 38970.9, 0.00919974/step, 18.1708 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42889500 1893.6753 10380.3040 6902.0828 82.6549 -81521.5306 895.0858 0.0000 0.0000 24405.5923 -36962.1354 310.1494 -61367.7278 -36785.2034 310.5842 -14.1570 -20.4719 351588.6188 14.8558 15.0117 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 -103.064 221.544 -214.685 221.544 -130.538 244.707 -214.685 244.707 -41.9621 GPRESSURE: 42890000 -111.63 103.059 -185.903 354.026 -92.2879 201.26 -108.683 212.887 24.6566 PRESSAVG: 42890000 -1.74118 -23.44 -32.6338 -23.44 13.2772 20.3418 -32.6338 20.3418 25.5342 GPRESSAVG: 42890000 -1.09356 -22.7969 -32.8273 -21.4386 13.0661 20.6192 -29.1221 19.3755 26.4608 TIMING: 42890000 CPU: 38975.6, 0.00924736/step Wall: 38975.6, 0.00924736/step, 18.2635 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42890000 1876.2047 10391.0495 6902.4853 93.1204 -81374.0531 660.7014 0.0000 0.0000 24384.9344 -37065.5574 309.8869 -61450.4918 -36893.7565 309.7498 -91.8546 -59.7538 350241.2599 12.3567 12.8111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42890000 PRESSURE: 42890500 -322.776 -200.036 290.041 -200.036 -67.6693 -383.212 290.041 -383.212 -298.219 GPRESSURE: 42890500 -311.805 -94.9273 223.575 -187.371 -5.63335 -332.346 287.096 -185.671 -373.865 PRESSAVG: 42890500 23.1267 -15.0904 -104.152 -15.0904 -28.2384 -39.3042 -104.152 -39.3042 -14.0734 GPRESSAVG: 42890500 22.8006 -15.3528 -105.605 -15.5798 -28.3912 -39.1492 -103.765 -38.4367 -15.5798 TIMING: 42890500 CPU: 38980.2, 0.00924246/step Wall: 38980.2, 0.00924246/step, 18.2526 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42890500 1847.1126 10371.8477 6888.6600 83.5706 -81172.4246 550.6351 0.0000 0.0000 24458.4102 -36972.1884 310.8207 -61430.5986 -36798.7675 310.7042 -229.5547 -230.4344 350868.5684 -6.3951 -7.0568 LDB: ============= START OF LOAD BALANCING ============== 38982.7 LDB: ============== END OF LOAD BALANCING =============== 38982.7 LDB: =============== DONE WITH MIGRATION ================ 38982.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38983 LDB: Largest compute 3083 load 0.047296 is 14.4% of average load 0.329282 LDB: Average compute 0.011231 is 3.4% of average load 0.329282 LDB: TIME 38983 LOAD: AVG 0.329282 MAX 0.356529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38983 LOAD: AVG 0.329282 MAX 0.356529 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38983 LOAD: AVG 0.329282 MAX 0.346463 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38983 LDB: =============== DONE WITH MIGRATION ================ 38983 Info: useSync: 1 useProxySync: 0 PRESSURE: 42891000 -225.903 -56.0608 -126.1 -56.0608 142.125 299.678 -126.1 299.678 634.058 GPRESSURE: 42891000 13.8251 192.547 -89.0521 148.046 125.025 189.597 -224.947 360.828 423.524 PRESSAVG: 42891000 12.4322 -13.7706 22.4745 -13.7706 -8.69007 6.6186 22.4745 6.6186 -11.9448 GPRESSAVG: 42891000 12.7025 -13.8974 22.2402 -13.5359 -11.2428 6.15622 22.057 6.43131 -11.3084 TIMING: 42891000 CPU: 38984.8, 0.00925448/step Wall: 38984.8, 0.00925448/step, 18.275 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42891000 1937.7108 10417.2660 6870.0931 87.2949 -81703.1058 910.3913 0.0000 0.0000 24592.1383 -36888.2114 312.5201 -61480.3497 -36707.6786 310.5917 183.4264 187.4580 350362.7024 -2.7342 -3.2829 PRESSURE: 42891500 66.8919 230.615 -44.7543 230.615 -265.262 -390.591 -44.7543 -390.591 -32.9056 GPRESSURE: 42891500 7.75344 90.432 -0.443861 60.6996 4.26017 -311.378 -80.0229 -361.796 -139.341 PRESSAVG: 42891500 89.8766 -71.4155 -26.7631 -71.4155 -57.4473 40.9613 -26.7631 40.9613 -5.68147 GPRESSAVG: 42891500 90.6074 -72.5077 -26.0356 -70.5736 -56.4418 41.2989 -26.3331 40.0728 -7.53161 TIMING: 42891500 CPU: 38989.5, 0.00930641/step Wall: 38989.5, 0.00930641/step, 18.3763 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42891500 1893.9605 10528.0280 6891.4936 83.5684 -81300.3289 604.0373 0.0000 0.0000 24492.6864 -36806.5547 311.2562 -61299.2411 -36626.6302 311.9081 -77.0920 -42.4425 349692.9319 8.9160 8.8780 PRESSURE: 42892000 59.1324 -83.2177 -206.232 -83.2177 213.662 79.7619 -206.232 79.7619 539.917 GPRESSURE: 42892000 141.518 36.9577 -213.206 -87.0929 328.797 119.836 -253.03 -41.7797 417.898 PRESSAVG: 42892000 109.117 -29.3414 -32.4991 -29.3414 -29.6543 18.6987 -32.4991 18.6987 -14.2129 GPRESSAVG: 42892000 109.47 -27.3953 -32.7395 -30.4127 -29.1405 17.9756 -33.5059 17.7698 -12.7856 TIMING: 42892000 CPU: 38994.1, 0.00933838/step Wall: 38994.1, 0.00933838/step, 18.4381 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42892000 1860.2848 10424.9404 6851.8161 89.4960 -81654.5787 809.9704 0.0000 0.0000 24521.2872 -37096.7838 311.6197 -61618.0710 -36922.1881 310.4104 270.9036 296.0711 348548.1283 21.7498 22.5146 LDB: ============= START OF LOAD BALANCING ============== 38997.5 LDB: ============== END OF LOAD BALANCING =============== 38997.5 LDB: =============== DONE WITH MIGRATION ================ 38997.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38997.9 LDB: Largest compute 3083 load 0.045292 is 13.8% of average load 0.328751 LDB: Average compute 0.011221 is 3.4% of average load 0.328751 LDB: TIME 38997.9 LOAD: AVG 0.328751 MAX 0.353339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 38997.9 LOAD: AVG 0.328751 MAX 0.353339 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 38997.9 LOAD: AVG 0.328751 MAX 0.346461 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 38997.9 LDB: =============== DONE WITH MIGRATION ================ 38997.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42892500 486.264 -163.04 16.4351 -163.04 116.53 50.3127 16.4351 50.3127 434.206 GPRESSURE: 42892500 397.84 -43.0878 39.7232 -87.3925 166.994 -139.417 32.3542 -46.5246 519.851 PRESSAVG: 42892500 -44.086 19.843 -8.07435 19.843 37.1413 3.93758 -8.07435 3.93758 11.1899 GPRESSAVG: 42892500 -44.2098 20.7958 -8.15148 19.5017 36.7701 3.48873 -8.03019 3.0051 10.7125 TIMING: 42892500 CPU: 38998.8, 0.00934048/step Wall: 38998.8, 0.00934048/step, 18.441 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42892500 1852.2654 10360.9345 6868.2978 77.8260 -81459.7819 596.6113 0.0000 0.0000 24619.7503 -37084.0966 312.8710 -61703.8469 -36910.8581 310.5418 345.6667 361.5618 349088.4345 1.4151 1.0909 PRESSURE: 42893000 72.243 397.247 -152.173 397.247 541.863 -218.403 -152.173 -218.403 -326.599 GPRESSURE: 42893000 161.476 380.773 -237.18 176.392 551.117 -249.918 -187.757 -42.3322 -381.084 PRESSAVG: 42893000 0.814765 -33.5987 -60.4045 -33.5987 -7.07953 38.1598 -60.4045 38.1598 23.568 GPRESSAVG: 42893000 0.794694 -35.1711 -60.738 -33.3282 -6.71447 39.6196 -60.399 39.0656 24.2263 TIMING: 42893000 CPU: 39003.5, 0.00934631/step Wall: 39003.5, 0.00934631/step, 18.4512 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42893000 1911.3715 10407.3217 6911.8209 85.8569 -81537.2292 637.4917 0.0000 0.0000 24691.6461 -36891.7204 313.7847 -61583.3665 -36706.2322 310.6958 95.8354 110.5030 350268.0195 5.7678 6.1022 PRESSURE: 42893500 101.242 249.903 179.343 249.903 88.6315 -209.899 179.343 -209.899 220.821 GPRESSURE: 42893500 186.974 152.039 218.866 145.042 130.426 -244.089 41.9786 -191.495 164.369 PRESSAVG: 42893500 -42.2904 -27.1648 -31.973 -27.1648 41.3448 34.3849 -31.973 34.3849 33.9404 GPRESSAVG: 42893500 -39.9434 -25.1359 -32.854 -26.8163 43.0828 32.6398 -31.8954 34.1249 34.262 TIMING: 42893500 CPU: 39008.1, 0.00928655/step Wall: 39008.1, 0.00928655/step, 18.3319 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42893500 1880.1618 10460.6093 6878.1688 93.1530 -81219.7974 584.9865 0.0000 0.0000 24528.4094 -36794.3086 311.7102 -61322.7180 -36609.8781 311.2027 136.8982 160.5896 351434.0845 10.9982 12.4672 LDB: ============= START OF LOAD BALANCING ============== 39012.4 LDB: ============== END OF LOAD BALANCING =============== 39012.4 LDB: =============== DONE WITH MIGRATION ================ 39012.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39012.8 LDB: Largest compute 3083 load 0.045085 is 13.7% of average load 0.329105 LDB: Average compute 0.011239 is 3.4% of average load 0.329105 LDB: TIME 39012.8 LOAD: AVG 0.329105 MAX 0.359265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39012.8 LOAD: AVG 0.329105 MAX 0.359265 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39012.8 LOAD: AVG 0.329105 MAX 0.346847 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39012.8 LDB: =============== DONE WITH MIGRATION ================ 39012.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42894000 253.888 -230.365 -220.237 -230.365 751.694 -5.05258 -220.237 -5.05258 23.1414 GPRESSURE: 42894000 335.619 -202.868 -197.481 -104.559 672.431 -5.65697 -412.013 -3.2449 104.548 PRESSAVG: 42894000 41.5572 -35.868 8.56687 -35.868 -15.3378 -19.3294 8.56687 -19.3294 13.96 GPRESSAVG: 42894000 41.6158 -36.7285 8.90725 -35.2856 -15.1571 -19.9629 10.2183 -17.3209 12.9268 TIMING: 42894000 CPU: 39012.8, 0.00930758/step Wall: 39012.8, 0.00930758/step, 18.3721 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42894000 1872.0923 10383.8256 6922.5269 102.8558 -81513.8373 785.4182 0.0000 0.0000 24351.5392 -37095.5792 309.4625 -61447.1184 -36917.7553 310.8725 342.9080 370.8658 350129.4651 13.3931 13.1285 PRESSURE: 42894500 -164.616 120.377 -42.2303 120.377 -73.9329 -126.178 -42.2303 -126.178 10.0481 GPRESSURE: 42894500 -139.041 50.3813 -57.7359 23.6271 56.2274 -217.656 14.1919 -106.395 -24.77 PRESSAVG: 42894500 -13.6649 -22.4449 -27.8038 -22.4449 -2.183 -34.7655 -27.8038 -34.7655 2.62198 GPRESSAVG: 42894500 -14.7383 -25.0768 -26.8392 -24.2491 -2.62178 -34.3545 -28.3232 -33.6655 3.3105 TIMING: 42894500 CPU: 39017.4, 0.00928873/step Wall: 39017.4, 0.00928873/step, 18.3336 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42894500 1902.0353 10397.5079 6853.6377 98.5226 -81385.5095 545.3312 0.0000 0.0000 24373.7996 -37214.6751 309.7454 -61588.4747 -37035.0640 309.9010 -76.1668 -35.8613 351692.9570 -4.4087 -4.6832 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 -223.259 32.3858 235.343 32.3858 120.659 -6.24698 235.343 -6.24698 663.393 GPRESSURE: 42895000 -41.6623 157.193 189.554 166.932 199.665 209.925 39.2923 -84.2774 425.423 PRESSAVG: 42895000 -43.0805 -33.6404 -23.9579 -33.6404 47.2595 -4.75131 -23.9579 -4.75131 19.6933 GPRESSAVG: 42895000 -41.146 -31.201 -26.4244 -33.2016 47.0081 -4.42599 -22.9475 -7.04285 20.1188 TIMING: 42895000 CPU: 39022.1, 0.00935892/step Wall: 39022.1, 0.00935892/step, 18.4709 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42895000 1843.0602 10414.2547 6820.9502 105.8155 -81732.1672 854.1848 0.0000 0.0000 24366.9872 -37326.9147 309.6588 -61693.9019 -37154.0815 309.9072 186.9310 194.4750 350436.1840 7.9574 8.6603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42895000 LDB: ============= START OF LOAD BALANCING ============== 39027.4 LDB: ============== END OF LOAD BALANCING =============== 39027.4 LDB: =============== DONE WITH MIGRATION ================ 39027.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39027.7 LDB: Largest compute 3084 load 0.041913 is 12.7% of average load 0.329679 LDB: Average compute 0.011226 is 3.4% of average load 0.329679 LDB: TIME 39027.7 LOAD: AVG 0.329679 MAX 0.359245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39027.7 LOAD: AVG 0.329679 MAX 0.359245 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39027.7 LOAD: AVG 0.329679 MAX 0.346538 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39027.7 LDB: =============== DONE WITH MIGRATION ================ 39027.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42895500 406.413 -129.997 104.332 -129.997 50.1049 93.4805 104.332 93.4805 371.014 GPRESSURE: 42895500 423.972 -45.4706 138.735 -109.963 68.8175 106.615 37.6585 38.6234 363.932 PRESSAVG: 42895500 58.0007 -29.3483 5.76317 -29.3483 -72.6947 -15.3795 5.76317 -15.3795 -4.20377 GPRESSAVG: 42895500 57.9042 -31.3147 5.14542 -27.1403 -72.7638 -15.2966 4.05482 -14.7074 -4.44225 TIMING: 42895500 CPU: 39026.8, 0.00930462/step Wall: 39026.8, 0.00930462/step, 18.3624 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42895500 1877.3883 10397.1607 6859.5826 95.4660 -81576.5647 740.7327 0.0000 0.0000 24321.5424 -37284.6920 309.0813 -61606.2344 -37098.3823 309.3201 275.8437 285.5739 349959.8573 -6.2992 -6.4339 PRESSURE: 42896000 139.047 186.932 127.562 186.932 -73.4518 -249.516 127.562 -249.516 204.147 GPRESSURE: 42896000 117.187 155.716 126.103 113.299 131.296 -127.37 114.329 -146.682 140.187 PRESSAVG: 42896000 12.4004 -41.6127 -24.0702 -41.6127 -22.0546 29.9287 -24.0702 29.9287 -7.33942 GPRESSAVG: 42896000 13.2743 -40.6759 -23.952 -42.9071 -21.8211 28.4878 -24.0499 31.4994 -7.63043 TIMING: 42896000 CPU: 39031.4, 0.0092853/step Wall: 39031.4, 0.0092853/step, 18.323 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42896000 1880.6636 10478.3371 6802.9120 84.1286 -81167.9504 335.6292 0.0000 0.0000 24214.7105 -37371.5695 307.7237 -61586.2800 -37194.0029 308.5694 89.9140 129.5565 349993.0768 -5.6645 -5.3924 PRESSURE: 42896500 -56.2998 162.547 40.7329 162.547 471.93 201.314 40.7329 201.314 -233.515 GPRESSURE: 42896500 33.3048 297.836 -59.8693 26.2921 319.747 249.914 -200.857 140.251 -158.631 PRESSAVG: 42896500 42.8822 17.1459 -61.691 17.1459 32.1963 10.4946 -61.691 10.4946 2.07974 GPRESSAVG: 42896500 41.9536 17.3993 -61.5243 16.2891 33.9345 11.2301 -60.9595 10.9561 0.384497 TIMING: 42896500 CPU: 39036, 0.00926756/step Wall: 39036, 0.00926756/step, 18.2867 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42896500 1931.5774 10429.3186 6860.0281 92.4248 -81490.8267 637.6652 0.0000 0.0000 24494.3155 -37045.4972 311.2769 -61539.8127 -36864.9788 310.0548 60.7050 64.8069 348309.2572 25.7194 25.4242 LDB: ============= START OF LOAD BALANCING ============== 39042.2 LDB: ============== END OF LOAD BALANCING =============== 39042.2 LDB: =============== DONE WITH MIGRATION ================ 39042.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39042.6 LDB: Largest compute 3084 load 0.041362 is 12.6% of average load 0.328371 LDB: Average compute 0.011235 is 3.4% of average load 0.328371 LDB: TIME 39042.6 LOAD: AVG 0.328371 MAX 0.351325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39042.6 LOAD: AVG 0.328371 MAX 0.351325 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39042.6 LOAD: AVG 0.328371 MAX 0.345546 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39042.6 LDB: =============== DONE WITH MIGRATION ================ 39042.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42897000 196.149 13.3497 9.92387 13.3497 124.015 194.877 9.92387 194.877 -315.1 GPRESSURE: 42897000 89.6365 161.164 -13.5059 -0.184012 95.4816 337.76 -102.629 73.4398 -108.133 PRESSAVG: 42897000 5.18525 -0.152576 -6.23715 -0.152576 7.5806 -9.76315 -6.23715 -9.76315 -11.1729 GPRESSAVG: 42897000 4.77675 1.75996 -6.1439 -0.600647 8.77168 -9.45015 -5.53158 -12.2496 -8.69746 TIMING: 42897000 CPU: 39040.7, 0.00931933/step Wall: 39040.7, 0.00931933/step, 18.3876 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42897000 1874.9977 10370.1754 6944.9456 83.1058 -81453.9910 654.4089 0.0000 0.0000 24388.7177 -37137.6398 309.9350 -61526.3575 -36963.1694 310.4050 1.6878 25.6615 350414.2993 0.5310 1.6170 PRESSURE: 42897500 -92.6433 235.966 364.726 235.966 -402.782 147.698 364.726 147.698 -816.798 GPRESSURE: 42897500 -187.926 215.48 394.673 223.131 -382.423 141.15 217.074 25.8076 -718.1 PRESSAVG: 42897500 8.27321 15.1735 -47.326 15.1735 -20.5489 2.18825 -47.326 2.18825 -0.611685 GPRESSAVG: 42897500 8.81509 12.4691 -48.7281 14.6227 -20.9194 0.901745 -49.1407 3.83473 -0.649667 TIMING: 42897500 CPU: 39045.3, 0.0092348/step Wall: 39045.3, 0.0092348/step, 18.2195 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42897500 1866.6648 10435.8708 6897.5556 102.2111 -81656.3977 565.1561 0.0000 0.0000 24234.5999 -37554.3394 307.9764 -61788.9393 -37369.9005 309.2305 -437.4078 -429.4833 351778.0544 -4.2958 -4.2513 PRESSURE: 42898000 289.345 74.0403 -318.514 74.0403 338.279 -290.805 -318.514 -290.805 61.465 GPRESSURE: 42898000 320.976 -40.0985 -323.683 198.425 435.155 -258.939 -270.514 -362.893 12.3533 PRESSAVG: 42898000 6.20378 -13.8498 15.274 -13.8498 -4.45187 -50.7173 15.274 -50.7173 -0.383171 GPRESSAVG: 42898000 6.01693 -14.3188 15.0069 -14.5212 -3.94871 -50.4345 15.3546 -51.3703 -1.33004 TIMING: 42898000 CPU: 39050, 0.00927792/step Wall: 39050, 0.00927792/step, 18.3033 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42898000 1920.8019 10478.3347 6886.8854 88.6467 -81577.8969 722.2748 0.0000 0.0000 24527.8054 -36953.1479 311.7025 -61480.9534 -36777.2973 309.5546 229.6965 256.1616 349804.5678 0.4562 0.2461 PRESSURE: 42898500 -341.961 -82.657 -115.349 -82.657 156.198 129.799 -115.349 129.799 53.5319 GPRESSURE: 42898500 -222.779 -112.954 -139.927 -13.0509 239.148 52.1549 42.1634 33.4582 -85.5728 PRESSAVG: 42898500 1.24079 -33.8927 39.0071 -33.8927 24.0598 -39.7538 39.0071 -39.7538 37.6975 GPRESSAVG: 42898500 0.320937 -32.1575 37.929 -33.285 24.6972 -41.0122 40.3488 -39.4703 38.2149 TIMING: 42898500 CPU: 39054.6, 0.0092561/step Wall: 39054.6, 0.0092561/step, 18.2589 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42898500 1972.5938 10492.6913 6864.7204 106.1309 -81219.0049 413.1495 0.0000 0.0000 24370.2361 -36999.4829 309.7001 -61369.7190 -36824.3077 311.4477 -44.0769 -23.0679 350375.1107 20.9994 21.0777 LDB: ============= START OF LOAD BALANCING ============== 39057 LDB: ============== END OF LOAD BALANCING =============== 39057 LDB: =============== DONE WITH MIGRATION ================ 39057 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39057.4 LDB: Largest compute 3084 load 0.043013 is 13.1% of average load 0.328957 LDB: Average compute 0.011209 is 3.4% of average load 0.328957 LDB: TIME 39057.4 LOAD: AVG 0.328957 MAX 0.358202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39057.4 LOAD: AVG 0.328957 MAX 0.358202 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39057.4 LOAD: AVG 0.328957 MAX 0.346262 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39057.4 LDB: =============== DONE WITH MIGRATION ================ 39057.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42899000 338.938 270.884 27.32 270.884 -6.55769 186.794 27.32 186.794 32.2156 GPRESSURE: 42899000 367.366 415.461 12.9794 647.663 -20.0903 204.11 126.485 272.827 20.9589 PRESSAVG: 42899000 -12.45 9.68369 11.4767 9.68369 27.8171 12.5947 11.4767 12.5947 -15.0273 GPRESSAVG: 42899000 -11.0243 8.45183 11.5468 9.72976 27.2873 14.0919 10.9564 12.8975 -16.8228 TIMING: 42899000 CPU: 39059.2, 0.00925257/step Wall: 39059.2, 0.00925257/step, 18.2507 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42899000 1925.8544 10496.4134 6883.5143 81.9781 -81459.7267 650.6325 0.0000 0.0000 24449.2444 -36972.0896 310.7042 -61421.3340 -36800.5139 311.0758 121.5319 122.7449 350008.4883 0.1133 -0.1866 PRESSURE: 42899500 310.74 174.798 -139.066 174.798 735.432 -486.333 -139.066 -486.333 167.629 GPRESSURE: 42899500 376.909 88.231 7.26983 110.86 714.806 -498.143 -28.8778 -300.351 173.195 PRESSAVG: 42899500 -12.0262 41.0862 59.3159 41.0862 32.6506 25.0365 59.3159 25.0365 -3.92579 GPRESSAVG: 42899500 -11.7168 39.925 58.8396 39.0658 33.3911 24.7753 59.565 24.8025 -3.88426 TIMING: 42899500 CPU: 39063.8, 0.00926479/step Wall: 39063.8, 0.00926478/step, 18.2735 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42899500 1930.5974 10392.9282 6845.7736 97.5001 -81647.2336 890.1125 0.0000 0.0000 24368.8109 -37121.5109 309.6820 -61490.3217 -36947.4633 310.9085 404.6004 421.6368 350163.0299 5.5662 5.9300 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 -252.704 -172.953 -279.55 -172.953 310.18 -123.509 -279.55 -123.509 517.353 GPRESSURE: 42900000 -165.341 -153.147 -191.13 -164.06 230.937 -131.869 -218.69 164.537 589.632 PRESSAVG: 42900000 -14.9557 -1.20444 -34.1032 -1.20444 57.2717 -17.878 -34.1032 -17.878 28.8978 GPRESSAVG: 42900000 -14.0677 -0.790035 -34.2503 -2.09585 57.7757 -19.4492 -36.0496 -18.962 29.199 TIMING: 42900000 CPU: 39068.5, 0.00927055/step Wall: 39068.5, 0.00927055/step, 18.2836 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42900000 1847.3059 10547.9127 6919.5047 89.9353 -81824.6713 727.4356 0.0000 0.0000 24626.4476 -37066.1296 312.9561 -61692.5772 -36897.2244 309.7879 191.6093 218.4092 349745.1544 23.7379 24.3023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42900000 LDB: ============= START OF LOAD BALANCING ============== 39071.9 LDB: ============== END OF LOAD BALANCING =============== 39071.9 LDB: =============== DONE WITH MIGRATION ================ 39071.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39072.3 LDB: Largest compute 3083 load 0.044159 is 13.4% of average load 0.329844 LDB: Average compute 0.011246 is 3.4% of average load 0.329844 LDB: TIME 39072.3 LOAD: AVG 0.329844 MAX 0.356459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39072.3 LOAD: AVG 0.329844 MAX 0.356459 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39072.3 LOAD: AVG 0.329844 MAX 0.346709 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39072.3 LDB: =============== DONE WITH MIGRATION ================ 39072.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42900500 432.654 107.299 -397.603 107.299 143.001 -124.441 -397.603 -124.441 171.597 GPRESSURE: 42900500 347.228 79.2461 -484.444 -71.3915 209.94 -141.019 -475.935 -116.252 154.015 PRESSAVG: 42900500 54.942 -4.32576 -17.1799 -4.32576 -29.4127 44.0869 -17.1799 44.0869 -0.742102 GPRESSAVG: 42900500 53.1325 -5.0441 -16.3977 -4.79977 -29.2756 43.8692 -15.901 43.8233 0.289422 TIMING: 42900500 CPU: 39073.1, 0.00929894/step Wall: 39073.1, 0.00929894/step, 18.3383 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42900500 1897.5733 10496.0764 6929.5964 87.8332 -81548.0606 623.7659 0.0000 0.0000 24272.6817 -37240.5337 308.4604 -61513.2154 -37071.1658 310.4419 249.0838 237.0611 349958.9912 8.2624 8.0488 PRESSURE: 42901000 -117.171 186.018 78.3602 186.018 284.51 8.63192 78.3602 8.63192 -21.8069 GPRESSURE: 42901000 -121.65 -41.5895 96.8722 115.763 276.868 -35.6492 128.436 88.1862 -66.2963 PRESSAVG: 42901000 57.334 -10.0338 -19.7796 -10.0338 -22.1807 7.97072 -19.7796 7.97072 2.96614 GPRESSAVG: 42901000 58.2733 -10.5427 -18.6269 -8.42243 -21.3983 6.01774 -19.1554 8.1413 2.63357 TIMING: 42901000 CPU: 39077.8, 0.00926162/step Wall: 39077.8, 0.00926162/step, 18.2634 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42901000 1934.3695 10459.7532 6911.2073 81.0730 -81579.9107 821.3459 0.0000 0.0000 24335.2631 -37036.8986 309.2557 -61372.1618 -36862.7610 310.1115 48.5106 29.6407 349218.0155 12.7065 13.1695 PRESSURE: 42901500 -1023.05 -183.283 -181.419 -183.283 363.509 74.9647 -181.419 74.9647 -250.189 GPRESSURE: 42901500 -859.293 -144.908 -32.9023 -265.622 328.789 154.999 -199.922 85.5241 -262.631 PRESSAVG: 42901500 41.8849 -22.954 -49.157 -22.954 -29.7851 11.1458 -49.157 11.1458 -52.9887 GPRESSAVG: 42901500 42.5407 -23.4586 -48.7089 -24.5981 -29.6256 10.6015 -48.2699 11.6169 -51.0467 TIMING: 42901500 CPU: 39082.4, 0.00924582/step Wall: 39082.4, 0.00924582/step, 18.231 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42901500 1993.7663 10493.3375 6924.3256 90.3931 -81235.6196 617.5057 0.0000 0.0000 24359.4424 -36756.8490 309.5630 -61116.2914 -36580.1637 311.0874 -303.2417 -264.3785 351030.2434 -13.6297 -12.7106 LDB: ============= START OF LOAD BALANCING ============== 39086.7 LDB: ============== END OF LOAD BALANCING =============== 39086.7 LDB: =============== DONE WITH MIGRATION ================ 39086.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39087.1 LDB: Largest compute 3084 load 0.042315 is 12.9% of average load 0.328201 LDB: Average compute 0.011223 is 3.4% of average load 0.328201 LDB: TIME 39087.1 LOAD: AVG 0.328201 MAX 0.352957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39087.1 LOAD: AVG 0.328201 MAX 0.352957 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39087.1 LOAD: AVG 0.328201 MAX 0.345941 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39087.1 LDB: =============== DONE WITH MIGRATION ================ 39087.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42902000 -272.005 -149.943 -96.9864 -149.943 -108.534 -385.746 -96.9864 -385.746 -605.735 GPRESSURE: 42902000 -218.601 -120.923 6.97841 -63.3721 12.2443 -305.677 -162.141 -307.702 -700.406 PRESSAVG: 42902000 14.1381 25.7613 58.8849 25.7613 -11.1033 -41.3096 58.8849 -41.3096 1.90609 GPRESSAVG: 42902000 15.5785 25.996 59.3438 27.0516 -10.1906 -40.7042 56.8622 -42.9663 0.590406 TIMING: 42902000 CPU: 39087, 0.00926269/step Wall: 39087, 0.00926269/step, 18.2629 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42902000 1937.9293 10509.2164 6828.6223 87.3490 -81300.6151 641.5627 0.0000 0.0000 24538.4778 -36757.4576 311.8382 -61295.9354 -36574.6354 311.6724 -328.7578 -302.2545 349507.3815 1.6470 1.9928 PRESSURE: 42902500 -299.573 110.321 117.327 110.321 -560.69 5.27188 117.327 5.27188 -319.909 GPRESSURE: 42902500 -356.733 61.4307 297.413 287.714 -423.183 41.933 84.0908 -8.85836 -347.423 PRESSAVG: 42902500 -60.5816 59.6139 12.626 59.6139 107.912 -12.5172 12.626 -12.5172 8.59324 GPRESSAVG: 42902500 -60.5375 59.5315 12.5616 58.5053 106.533 -15.1949 12.4133 -12.0461 8.17601 TIMING: 42902500 CPU: 39091.6, 0.00916828/step Wall: 39091.6, 0.00916828/step, 18.0755 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42902500 1891.3099 10501.1594 6848.6751 105.9516 -81369.9416 685.7229 0.0000 0.0000 24552.9790 -36784.1437 312.0225 -61337.1227 -36606.2815 311.2792 -393.3905 -375.7795 352035.4754 18.6412 18.0570 PRESSURE: 42903000 -69.63 10.087 -47.4476 10.087 -275.224 -198.933 -47.4476 -198.933 674.059 GPRESSURE: 42903000 -72.7542 71.8775 -208.596 -77.2755 -182.359 -92.1954 -53.9183 -76.438 583.124 PRESSAVG: 42903000 10.9286 10.4973 43.5805 10.4973 -6.93501 -28.9414 43.5805 -28.9414 -0.494994 GPRESSAVG: 42903000 10.861 11.2351 41.8094 8.6984 -5.92606 -28.1326 42.3145 -27.2847 -0.381286 TIMING: 42903000 CPU: 39096.2, 0.0092018/step Wall: 39096.2, 0.0092018/step, 18.1403 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42903000 1904.0603 10578.1518 6849.1977 94.5881 -81569.7672 660.1118 0.0000 0.0000 24569.7257 -36913.9320 312.2353 -61483.6576 -36745.2313 311.2360 109.7350 109.3370 351059.4799 1.1662 1.5179 LDB: ============= START OF LOAD BALANCING ============== 39101.4 LDB: ============== END OF LOAD BALANCING =============== 39101.4 LDB: =============== DONE WITH MIGRATION ================ 39101.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39101.8 LDB: Largest compute 3083 load 0.042753 is 13.0% of average load 0.328989 LDB: Average compute 0.011214 is 3.4% of average load 0.328989 LDB: TIME 39101.8 LOAD: AVG 0.328989 MAX 0.355627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39101.8 LOAD: AVG 0.328989 MAX 0.355627 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39101.8 LOAD: AVG 0.328989 MAX 0.34625 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39101.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39101.8 PRESSURE: 42903500 184.955 77.1969 244.298 77.1969 534.626 -49.0351 244.298 -49.0351 -212.626 GPRESSURE: 42903500 85.0243 241.163 265.305 16.2492 613.089 -60.4958 352.809 -76.5476 -93.1677 PRESSAVG: 42903500 2.91644 20.4406 59.3639 20.4406 36.5485 24.072 59.3639 24.072 -31.9512 GPRESSAVG: 42903500 1.02714 18.9575 56.7527 20.1212 39.1197 25.0534 58.472 24.1293 -31.4273 TIMING: 42903500 CPU: 39100.8, 0.00927524/step Wall: 39100.8, 0.00927524/step, 18.2838 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42903500 1872.8349 10484.3966 6870.9708 81.7841 -81457.5106 743.8700 0.0000 0.0000 24443.1449 -36960.5094 310.6267 -61403.6543 -36784.1654 310.8013 168.9851 201.6484 350436.3267 2.5046 2.9065 PRESSURE: 42904000 -254.507 -34.4707 279.11 -34.4707 -143.765 -89.7889 279.11 -89.7889 -235.875 GPRESSURE: 42904000 -275.626 -39.5213 233.903 118.156 -171.123 -165.623 354.241 -163.131 -151.181 PRESSAVG: 42904000 14.6766 44.675 35.0565 44.675 24.6738 12.7963 35.0565 12.7963 22.2206 GPRESSAVG: 42904000 14.7082 43.5717 34.9806 46.2741 23.5565 14.0158 35.6717 14.9316 21.8463 TIMING: 42904000 CPU: 39105.5, 0.00928151/step Wall: 39105.5, 0.00928151/step, 18.2949 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42904000 1956.7965 10507.8833 6838.5683 90.9710 -81347.5967 735.7764 0.0000 0.0000 24621.0692 -36596.5320 312.8878 -61217.6012 -36416.6846 311.1795 -211.3824 -199.3100 351343.6231 20.5237 20.0370 PRESSURE: 42904500 -253.937 129.746 -443.63 129.746 147.144 160.974 -443.63 160.974 93.9634 GPRESSURE: 42904500 -355.55 -70.3422 -343.884 90.9885 230.586 72.5938 -530.287 155.677 177.93 PRESSAVG: 42904500 -48.4989 59.1647 -52.6274 59.1647 54.0298 -5.1094 -52.6274 -5.1094 4.02207 GPRESSAVG: 42904500 -48.789 60.2432 -53.799 58.861 54.2533 -7.28509 -53.6186 -4.75623 4.16694 TIMING: 42904500 CPU: 39110.1, 0.0092611/step Wall: 39110.1, 0.0092611/step, 18.2534 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42904500 1955.7431 10440.6905 6876.5862 91.7816 -81458.7603 677.1152 0.0000 0.0000 24365.8611 -37050.9825 309.6445 -61416.8436 -36871.2255 311.7523 -4.2767 17.6556 350531.3377 3.1843 3.2104 LDB: ============= START OF LOAD BALANCING ============== 39116.3 LDB: ============== END OF LOAD BALANCING =============== 39116.3 LDB: =============== DONE WITH MIGRATION ================ 39116.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39116.7 LDB: Largest compute 3084 load 0.044894 is 13.8% of average load 0.326254 LDB: Average compute 0.011177 is 3.4% of average load 0.326254 LDB: TIME 39116.7 LOAD: AVG 0.326254 MAX 0.350232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39116.7 LOAD: AVG 0.326254 MAX 0.350232 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39116.7 LOAD: AVG 0.326254 MAX 0.343729 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39116.7 LDB: =============== DONE WITH MIGRATION ================ 39116.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42905000 WRITING COORDINATES TO RESTART FILE AT STEP 42905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42905000 -75.4555 47.0174 -91.6589 47.0174 -149.562 113.464 -91.6589 113.464 -370.362 GPRESSURE: 42905000 -150.291 109.535 -248.213 -169.174 -78.9272 44.9544 40.1604 145.288 -308.172 PRESSAVG: 42905000 -107.106 17.8873 -22.6259 17.8873 64.3124 -48.6301 -22.6259 -48.6301 22.9199 GPRESSAVG: 42905000 -104.872 19.7426 -19.5103 18.3112 64.8561 -46.2693 -22.434 -49.7005 22.0543 TIMING: 42905000 CPU: 39114.8, 0.00937066/step Wall: 39114.8, 0.00937066/step, 18.468 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42905000 1881.2619 10428.2168 6812.1393 100.3104 -81208.3005 572.1106 0.0000 0.0000 24496.2929 -36917.9688 311.3021 -61414.2616 -36735.9465 310.8960 -198.4596 -179.1301 351461.8968 -6.6245 -5.9872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42905000 PRESSURE: 42905500 -457.591 12.2518 -111.293 12.2518 -433.011 -305.919 -111.293 -305.919 -152.33 GPRESSURE: 42905500 -531.418 -38.6734 3.27034 -16.7328 -302.178 -327.361 -132.323 -435.04 -163.874 PRESSAVG: 42905500 -17.2541 11.045 32.2668 11.045 17.5179 -32.3627 32.2668 -32.3627 0.708712 GPRESSAVG: 42905500 -16.5407 8.42359 31.7674 12.9031 17.4391 -31.6371 30.0755 -32.5894 2.99106 TIMING: 42905500 CPU: 39119.4, 0.00927748/step Wall: 39119.4, 0.00927748/step, 18.2831 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42905500 1930.7292 10453.3956 6860.1142 105.0254 -81499.7358 561.0538 0.0000 0.0000 24351.6022 -37237.8154 309.4633 -61589.4176 -37054.7645 311.4023 -347.6443 -332.4899 350273.9908 0.3242 1.2965 PRESSURE: 42906000 -328.486 -186.531 355.353 -186.531 -789.289 179.742 355.353 179.742 -19.5139 GPRESSURE: 42906000 -293.324 -183.114 160.323 -93.5933 -707.142 207.501 483.216 -86.8357 -63.947 PRESSAVG: 42906000 -21.5695 4.3028 19.4453 4.3028 3.51781 55.1111 19.4453 55.1111 -1.28499 GPRESSAVG: 42906000 -20.7891 6.65013 19.0834 2.54583 3.36848 55.0097 18.3077 54.9789 -1.37085 TIMING: 42906000 CPU: 39124.1, 0.00936503/step Wall: 39124.1, 0.00936503/step, 18.4543 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42906000 1936.1692 10460.2599 6869.5921 90.8410 -81506.5802 449.4456 0.0000 0.0000 24441.4734 -37258.7990 310.6054 -61700.2724 -37074.2021 310.7580 -379.0964 -354.8044 349718.9243 -6.4455 -6.2638 PRESSURE: 42906500 -296.338 -123.474 -239.724 -123.474 -13.2869 6.46516 -239.724 6.46516 648.378 GPRESSURE: 42906500 -335.916 -146.125 -248.418 -109.794 88.2848 176.724 -222.866 -53.9982 627.882 PRESSAVG: 42906500 -1.30686 -81.5192 -49.7213 -81.5192 -22.8187 -12.7359 -49.7213 -12.7359 16.0295 GPRESSAVG: 42906500 -1.91074 -83.0334 -46.8321 -79.4938 -20.3381 -11.1616 -47.0549 -11.3844 14.0583 TIMING: 42906500 CPU: 39128.8, 0.00931967/step Wall: 39128.8, 0.00931967/step, 18.3636 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42906500 1859.7523 10545.0493 6833.8556 94.1797 -81530.7244 666.9281 0.0000 0.0000 24469.7125 -37061.2469 310.9643 -61530.9594 -36890.6958 309.7512 112.9180 126.7503 349487.4494 -2.6987 -2.7302 LDB: ============= START OF LOAD BALANCING ============== 39131.2 LDB: ============== END OF LOAD BALANCING =============== 39131.2 LDB: =============== DONE WITH MIGRATION ================ 39131.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39131.6 LDB: Largest compute 3367 load 0.040992 is 12.4% of average load 0.329326 LDB: Average compute 0.011249 is 3.4% of average load 0.329326 LDB: TIME 39131.6 LOAD: AVG 0.329326 MAX 0.356399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39131.6 LOAD: AVG 0.329326 MAX 0.356399 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39131.6 LOAD: AVG 0.329326 MAX 0.346912 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39131.6 LDB: =============== DONE WITH MIGRATION ================ 39131.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42907000 319.237 1.27972 77.1097 1.27972 638.191 70.7699 77.1097 70.7699 -335.045 GPRESSURE: 42907000 205.323 -84.8302 -135.65 59.7928 786.83 104.241 21.5743 5.00514 -356.892 PRESSAVG: 42907000 -42.321 -24.2853 14.0506 -24.2853 -11.745 -22.8417 14.0506 -22.8417 -5.99391 GPRESSAVG: 42907000 -40.2799 -24.6103 13.5958 -24.2255 -12.7477 -21.1149 13.8591 -22.6316 -3.67429 TIMING: 42907000 CPU: 39133.4, 0.00930232/step Wall: 39133.4, 0.00930232/step, 18.3282 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42907000 1902.7614 10508.9041 6850.4520 76.8087 -81730.1265 795.8823 0.0000 0.0000 24490.1602 -37105.1578 311.2241 -61595.3180 -36924.8956 310.2306 207.4610 211.7536 349268.1655 -20.0200 -18.9006 PRESSURE: 42907500 -856.76 -122.159 93.019 -122.159 530.247 -29.0773 93.019 -29.0773 -608.727 GPRESSURE: 42907500 -697.405 -150.054 -37.8138 -81.963 492.148 35.4153 1.41533 -150.995 -667.215 PRESSAVG: 42907500 -52.423 -2.67584 -19.8126 -2.67584 38.3428 -14.7052 -19.8126 -14.7052 6.76716 GPRESSAVG: 42907500 -53.1684 -2.02262 -20.1868 -3.55364 37.0843 -14.8204 -19.6658 -16.7119 5.31168 TIMING: 42907500 CPU: 39138.1, 0.00936743/step Wall: 39138.1, 0.00936743/step, 18.4551 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42907500 1887.7498 10458.0473 6868.8986 83.1170 -81564.2249 638.7599 0.0000 0.0000 24472.0359 -37155.6165 310.9938 -61627.6524 -36973.8118 310.3883 -311.7466 -290.8240 349580.8476 -2.4377 -3.5908 PRESSURE: 42908000 -302.883 433.235 -26.0796 433.235 179.858 -200.335 -26.0796 -200.335 7.62999 GPRESSURE: 42908000 -159.153 448.353 -137.529 481.273 153.266 -314.815 -12.8455 -116.486 -27.6294 PRESSAVG: 42908000 -9.24135 18.3745 52.8631 18.3745 5.71005 10.7584 52.8631 10.7584 -1.4973 GPRESSAVG: 42908000 -7.96515 18.9712 52.3192 20.2152 5.1424 11.3351 52.0074 12.3385 -0.529974 TIMING: 42908000 CPU: 39142.8, 0.00930826/step Wall: 39142.8, 0.00930826/step, 18.3373 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42908000 1894.0156 10507.8042 6828.7301 96.6217 -81562.0905 572.6770 0.0000 0.0000 24405.0301 -37257.2118 310.1423 -61662.2418 -37089.4562 309.8832 -38.4648 -11.1718 350448.3925 -1.6762 -1.1176 LDB: ============= START OF LOAD BALANCING ============== 39146.2 LDB: ============== END OF LOAD BALANCING =============== 39146.2 LDB: =============== DONE WITH MIGRATION ================ 39146.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39146.5 LDB: Largest compute 3084 load 0.039598 is 12.1% of average load 0.328335 LDB: Average compute 0.011228 is 3.4% of average load 0.328335 LDB: TIME 39146.5 LOAD: AVG 0.328335 MAX 0.360759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39146.5 LOAD: AVG 0.328335 MAX 0.360759 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39146.5 LOAD: AVG 0.328335 MAX 0.345326 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39146.5 LDB: =============== DONE WITH MIGRATION ================ 39146.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42908500 473.858 -236.495 -121.579 -236.495 44.6121 95.7598 -121.579 95.7598 613.245 GPRESSURE: 42908500 556.828 -55.3689 -44.226 -298.783 14.3788 246.058 -49.9294 44.1565 614.142 PRESSAVG: 42908500 54.2247 -19.0415 -40.3918 -19.0415 -26.0456 -26.9538 -40.3918 -26.9538 7.98988 GPRESSAVG: 42908500 52.3529 -19.8498 -38.7002 -22.6712 -24.6608 -26.9023 -43.2076 -25.435 7.12072 TIMING: 42908500 CPU: 39147.4, 0.0093151/step Wall: 39147.4, 0.0093151/step, 18.3495 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42908500 1925.9998 10397.9297 6820.2878 94.0873 -82116.9343 919.6019 0.0000 0.0000 24520.5663 -37438.4616 311.6105 -61959.0280 -37265.0698 308.8378 377.2383 395.1162 348619.0643 12.0563 11.6043 PRESSURE: 42909000 -311.482 175.739 317.53 175.739 -276.854 225.818 317.53 225.818 -231.98 GPRESSURE: 42909000 -242.743 98.8823 302.407 59.1391 -166.548 6.05826 119.49 323.19 -348.934 PRESSAVG: 42909000 27.5391 7.68541 -11.86 7.68541 11.501 31.7547 -11.86 31.7547 -1.09194 GPRESSAVG: 42909000 26.2591 6.79686 -13.6671 7.24888 13.1948 33.0788 -10.0661 32.2408 -0.654981 TIMING: 42909000 CPU: 39152.1, 0.00927416/step Wall: 39152.1, 0.00927416/step, 18.2675 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42909000 1912.0074 10412.3743 6851.3897 91.9282 -81449.9614 626.3674 0.0000 0.0000 24298.6370 -37257.2573 308.7902 -61555.8944 -37082.8984 309.1035 -273.4389 -252.7415 350671.3001 12.6494 12.9330 PRESSURE: 42909500 -150.441 43.8157 139.02 43.8157 2.56125 20.2606 139.02 20.2606 62.5974 GPRESSURE: 42909500 38.8123 196.526 209.819 120.022 -0.677564 37.1645 69.4393 164.876 -23.6624 PRESSAVG: 42909500 -53.083 15.756 -39.6462 15.756 57.453 30.9915 -39.6462 30.9915 -15.5219 GPRESSAVG: 42909500 -50.2474 13.9144 -41.2642 16.5356 56.7018 28.5563 -41.9209 30.9399 -15.6622 TIMING: 42909500 CPU: 39156.7, 0.00925119/step Wall: 39156.7, 0.00925119/step, 18.221 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42909500 1902.8613 10475.5760 6908.5970 86.6799 -81191.9252 325.1082 0.0000 0.0000 24492.2918 -37000.8110 311.2512 -61493.1028 -36825.9255 310.4203 -28.4274 4.8241 348745.0623 -3.7173 -3.0693 LDB: ============= START OF LOAD BALANCING ============== 39161 LDB: ============== END OF LOAD BALANCING =============== 39161 LDB: =============== DONE WITH MIGRATION ================ 39161 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39161.4 LDB: Largest compute 454 load 0.040299 is 12.2% of average load 0.329734 LDB: Average compute 0.011248 is 3.4% of average load 0.329734 LDB: TIME 39161.4 LOAD: AVG 0.329734 MAX 0.355531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39161.4 LOAD: AVG 0.329734 MAX 0.355531 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39161.4 LOAD: AVG 0.329734 MAX 0.347107 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39161.4 LDB: =============== DONE WITH MIGRATION ================ 39161.4 Info: useSync: 1 useProxySync: 0 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 -282.683 -12.8379 -35.1127 -12.8379 414.084 -129.471 -35.1127 -129.471 -368.664 GPRESSURE: 42910000 -195.178 -124.905 178.903 -1.01967 357.886 -20.6448 -262.788 -127.549 -351.316 PRESSAVG: 42910000 -43.3042 -30.8692 -12.6962 -30.8692 20.1391 6.47805 -12.6962 6.47805 3.76695 GPRESSAVG: 42910000 -43.6572 -30.9647 -12.379 -31.1714 20.5138 6.30186 -9.52269 7.01487 5.74193 TIMING: 42910000 CPU: 39161.3, 0.00933791/step Wall: 39161.3, 0.00933791/step, 18.3905 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42910000 1936.2466 10444.0604 6960.2594 95.1986 -80982.1959 267.5308 0.0000 0.0000 24412.7494 -36866.1507 310.2404 -61278.9001 -36698.1911 311.8074 -79.0877 -62.8689 349962.3191 -6.4660 -5.8005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42910000 PRESSURE: 42910500 -482.463 85.0374 62.188 85.0374 -211.812 -156.316 62.188 -156.316 449.107 GPRESSURE: 42910500 -309.378 -22.0163 89.3835 132.413 -211.201 -103.829 46.4108 -129.291 318.667 PRESSAVG: 42910500 -4.43511 37.023 22.5312 37.023 8.24552 4.29276 22.5312 4.29276 -3.10168 GPRESSAVG: 42910500 -3.87743 38.1333 21.5509 36.8959 8.81313 4.50126 21.0375 4.77231 -2.52298 TIMING: 42910500 CPU: 39166, 0.0093019/step Wall: 39166, 0.0093019/step, 18.3183 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42910500 1944.1911 10572.9153 6881.3513 98.3555 -81131.1234 562.5450 0.0000 0.0000 24142.7705 -36928.9947 306.8095 -61071.7652 -36759.6083 311.4524 -81.7229 -67.3040 350939.8373 0.2362 0.8042 PRESSURE: 42911000 126.861 359.708 -513.05 359.708 -13.3789 -94.2831 -513.05 -94.2831 140.553 GPRESSURE: 42911000 280.934 280.689 -408.234 283 48.229 -91.7304 -394.669 63.084 10.4383 PRESSAVG: 42911000 74.4922 18.021 -22.3555 18.021 -15.8914 2.96994 -22.3555 2.96994 -37.8275 GPRESSAVG: 42911000 73.6763 18.5732 -21.3257 18.6918 -13.7022 2.21949 -23.7513 3.72578 -37.3372 TIMING: 42911000 CPU: 39170.6, 0.00927802/step Wall: 39170.6, 0.00927802/step, 18.27 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42911000 1897.6487 10499.0637 6861.2330 98.2491 -81017.5848 471.1251 0.0000 0.0000 24648.6974 -36541.5678 313.2389 -61190.2652 -36367.0077 311.4033 84.6784 113.2005 350590.0711 6.9245 7.5456 LDB: ============= START OF LOAD BALANCING ============== 39175.9 LDB: ============== END OF LOAD BALANCING =============== 39175.9 LDB: =============== DONE WITH MIGRATION ================ 39175.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39176.2 LDB: Largest compute 3084 load 0.043988 is 13.4% of average load 0.327740 LDB: Average compute 0.011206 is 3.4% of average load 0.327740 LDB: TIME 39176.2 LOAD: AVG 0.32774 MAX 0.349137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39176.3 LOAD: AVG 0.32774 MAX 0.349137 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39176.3 LOAD: AVG 0.32774 MAX 0.345209 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39176.3 LDB: =============== DONE WITH MIGRATION ================ 39176.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42911500 20.4659 551.94 172.839 551.94 285.53 66.4323 172.839 66.4323 -220.538 GPRESSURE: 42911500 51.6183 403.035 293.929 347.718 408.198 144.652 -86.6552 -101.178 -332.965 PRESSAVG: 42911500 59.5201 75.1737 -46.1261 75.1737 -40.2089 17.561 -46.1261 17.561 -7.67004 GPRESSAVG: 42911500 60.1156 77.0073 -45.8566 73.9994 -41.9645 19.2943 -45.0479 16.2452 -5.92174 TIMING: 42911500 CPU: 39175.3, 0.00929719/step Wall: 39175.3, 0.00929719/step, 18.3064 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42911500 1914.5856 10471.3337 6924.8332 91.3555 -81118.5006 528.6967 0.0000 0.0000 24730.7285 -36456.9676 314.2813 -61187.6961 -36289.1023 313.0027 28.4859 42.2837 351372.8618 3.8804 4.0765 PRESSURE: 42912000 303.726 131.601 164.903 131.601 -233.895 134.941 164.903 134.941 77.9265 GPRESSURE: 42912000 347.765 -114.533 124.033 185.234 -246.611 127.514 309.188 273.808 92.6795 PRESSAVG: 42912000 -24.2565 45.4452 15.5816 45.4452 -3.27505 32.8471 15.5816 32.8471 -9.46246 GPRESSAVG: 42912000 -23.8965 46.6251 14.3589 45.073 -3.20458 32.7762 17.0129 31.7977 -11.2788 TIMING: 42912000 CPU: 39180, 0.00944138/step Wall: 39180, 0.00944138/step, 18.589 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42912000 1854.7584 10434.7133 6894.3560 89.7142 -81324.3404 698.3353 0.0000 0.0000 24527.6952 -36824.7679 311.7011 -61352.4631 -36651.4820 312.3418 49.2524 64.6111 350967.3426 -12.3313 -12.7933 PRESSURE: 42912500 -116.815 174.551 329.16 174.551 147.775 -92.8159 329.16 -92.8159 147.168 GPRESSURE: 42912500 -8.76171 150.461 215.006 4.57156 77.2551 -66.3867 355.168 95.4066 190.383 PRESSAVG: 42912500 73.1685 30.4668 -42.7936 30.4668 -51.2841 -31.2428 -42.7936 -31.2428 9.26432 GPRESSAVG: 42912500 71.173 28.9743 -42.123 28.5186 -51.1088 -29.8865 -42.6886 -31.7592 10.0723 TIMING: 42912500 CPU: 39184.7, 0.00932979/step Wall: 39184.7, 0.00932979/step, 18.368 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42912500 1913.1081 10442.0222 6859.9642 82.6113 -81531.7382 764.6412 0.0000 0.0000 24375.4015 -37093.9897 309.7658 -61469.3913 -36922.0741 310.7402 59.3760 86.2921 350566.1126 10.3829 10.0455 LDB: ============= START OF LOAD BALANCING ============== 39190.9 LDB: ============== END OF LOAD BALANCING =============== 39190.9 LDB: =============== DONE WITH MIGRATION ================ 39190.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39191.2 LDB: Largest compute 3083 load 0.043584 is 13.2% of average load 0.329946 LDB: Average compute 0.011255 is 3.4% of average load 0.329946 LDB: TIME 39191.2 LOAD: AVG 0.329946 MAX 0.352677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39191.2 LOAD: AVG 0.329946 MAX 0.352677 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39191.3 LOAD: AVG 0.329946 MAX 0.34721 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39191.3 LDB: =============== DONE WITH MIGRATION ================ 39191.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42913000 -19.3953 -259.527 -115.688 -259.527 198.052 179.942 -115.688 179.942 67.0611 GPRESSURE: 42913000 -49.956 -333.601 -58.6482 -76.3543 208.021 82.1276 -100.952 311.112 124.844 PRESSAVG: 42913000 -9.19769 84.9886 -3.83005 84.9886 -12.8043 -4.41156 -3.83005 -4.41156 -28.5865 GPRESSAVG: 42913000 -7.93125 84.9621 -4.07007 87.3438 -15.6449 -6.98539 -5.01962 -5.10173 -29.4651 TIMING: 42913000 CPU: 39189.4, 0.00936104/step Wall: 39189.4, 0.00936104/step, 18.4282 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42913000 1894.4119 10401.0015 6871.2198 88.3559 -81339.1610 654.9846 0.0000 0.0000 24365.2290 -37063.9582 309.6365 -61429.1872 -36893.8952 309.6115 81.9059 94.3029 349594.1121 -16.8628 -17.6804 PRESSURE: 42913500 -142.193 -14.338 -116.248 -14.338 162.813 94.8357 -116.248 94.8357 -476.673 GPRESSURE: 42913500 -48.5254 -85.9232 2.30041 8.92747 -59.5473 172.493 -325.773 47.2091 -280.962 PRESSAVG: 42913500 -12.1582 68.008 -0.439976 68.008 -6.98166 0.799843 -0.439976 0.799843 5.22696 GPRESSAVG: 42913500 -10.8013 65.1768 -0.208455 68.7356 -8.51161 1.18169 0.236857 2.64848 5.39433 TIMING: 42913500 CPU: 39194, 0.00927611/step Wall: 39194, 0.00927611/step, 18.2598 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42913500 1934.7562 10330.9498 6904.7480 77.9580 -81215.4403 360.1949 0.0000 0.0000 24249.9075 -37356.9258 308.1710 -61606.8334 -37182.2783 308.6689 -152.0176 -129.6782 348932.7200 -4.6376 -4.6395 PRESSURE: 42914000 -339.272 49.0991 -28.4536 49.0991 -914.885 271.201 -28.4536 271.201 -711.7 GPRESSURE: 42914000 -375.191 9.98972 40.2717 -15.6391 -807.987 223.576 0.552358 243.442 -788.932 PRESSAVG: 42914000 -19.0687 37.6055 -19.9263 37.6055 53.1998 11.6604 -19.9263 11.6604 -19.0852 GPRESSAVG: 42914000 -19.0059 38.8755 -20.4788 36.3756 52.3441 11.6492 -19.9123 8.67696 -19.8828 TIMING: 42914000 CPU: 39198.6, 0.0092764/step Wall: 39198.6, 0.0092764/step, 18.259 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42914000 2003.1221 10521.0160 6874.1757 87.3890 -81353.8618 398.7955 0.0000 0.0000 24235.9413 -37233.4221 307.9935 -61469.3634 -37055.4695 309.4129 -655.2858 -657.3701 348710.4210 5.0153 4.4851 PRESSURE: 42914500 69.5143 -67.8568 514.005 -67.8568 -45.8635 -25.4689 514.005 -25.4689 -828.967 GPRESSURE: 42914500 116.324 -123.785 404.223 154.158 -8.70084 -66.4927 584.364 3.87264 -881.519 PRESSAVG: 42914500 -13.1349 26.1634 -15.5271 26.1634 -26.8619 11.1594 -15.5271 11.1594 7.66741 GPRESSAVG: 42914500 -12.1206 23.7507 -13.7737 25.4964 -27.3893 10.4911 -14.6362 13.4748 6.32528 TIMING: 42914500 CPU: 39203.3, 0.00926632/step Wall: 39203.3, 0.00926632/step, 18.2379 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42914500 1938.9093 10519.7221 6832.4859 88.8161 -81098.5268 340.0605 0.0000 0.0000 24435.8102 -36942.7228 310.5335 -61378.5330 -36764.3134 310.7953 -268.4388 -257.9655 350286.4863 -10.7765 -11.0615 LDB: ============= START OF LOAD BALANCING ============== 39205.7 LDB: ============== END OF LOAD BALANCING =============== 39205.7 LDB: =============== DONE WITH MIGRATION ================ 39205.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39206.1 LDB: Largest compute 3083 load 0.040739 is 12.4% of average load 0.328593 LDB: Average compute 0.011260 is 3.4% of average load 0.328593 LDB: TIME 39206.1 LOAD: AVG 0.328593 MAX 0.354102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39206.1 LOAD: AVG 0.328593 MAX 0.354102 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39206.1 LOAD: AVG 0.328593 MAX 0.34631 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39206.1 LDB: =============== DONE WITH MIGRATION ================ 39206.1 Info: useSync: 1 useProxySync: 0 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 -53.4454 127.251 230.046 127.251 394.203 -141.58 230.046 -141.58 207.042 GPRESSURE: 42915000 -115.506 193.921 310.753 30.5899 504.769 -107.407 199.194 -203.24 216.46 PRESSAVG: 42915000 38.8717 28.5497 -33.9059 28.5497 -17.8729 -59.4364 -33.9059 -59.4364 -16.2251 GPRESSAVG: 42915000 37.8568 27.5555 -34.5831 30.7722 -18.2269 -57.8959 -34.3079 -59.0258 -15.6857 TIMING: 42915000 CPU: 39207.9, 0.00925248/step Wall: 39207.9, 0.00925248/step, 18.2094 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42915000 1926.4230 10404.1987 6862.8926 90.4347 -81348.0694 579.8101 0.0000 0.0000 24546.9108 -36937.3994 311.9453 -61484.3102 -36762.2908 310.8078 182.5997 201.9078 349813.0902 1.5912 1.3147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42915000 PRESSURE: 42915500 -181.963 -167.628 -233.595 -167.628 -145.947 -113.925 -233.595 -113.925 321.628 GPRESSURE: 42915500 -64.1127 -112.146 -244.39 -222.819 -108.304 -13.5477 -134.388 -379.811 204.356 PRESSAVG: 42915500 11.6211 -10.8121 -47.8082 -10.8121 20.4009 -33.6087 -47.8082 -33.6087 12.4974 GPRESSAVG: 42915500 10.2877 -10.4074 -48.4934 -10.7062 19.8264 -34.0874 -47.6242 -33.8711 11.9819 TIMING: 42915500 CPU: 39212.5, 0.00927491/step Wall: 39212.5, 0.00927491/step, 18.2522 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42915500 2010.0052 10454.7393 6860.1378 94.1201 -81520.8299 480.4303 0.0000 0.0000 24339.8672 -37281.5300 309.3142 -61621.3973 -37114.7520 310.4850 -2.0942 10.6464 350163.1015 14.8398 14.0320 PRESSURE: 42916000 -127.55 -79.6636 -252.67 -79.6636 -97.6813 -257.787 -252.67 -257.787 -676.742 GPRESSURE: 42916000 -119.313 -58.1391 -100.862 -131.746 -85.2317 -142.018 -251.248 -308.98 -702.165 PRESSAVG: 42916000 12.0979 41.144 27.0162 41.144 -10.3332 -32.2879 27.0162 -32.2879 -14.0594 GPRESSAVG: 42916000 11.2463 44.7609 28.9098 38.04 -10.4417 -31.2229 26.2415 -34.207 -13.7706 TIMING: 42916000 CPU: 39217.2, 0.00928719/step Wall: 39217.2, 0.00928719/step, 18.2751 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42916000 1917.8772 10420.7144 6888.5627 112.8604 -81376.7413 570.1943 0.0000 0.0000 24440.0130 -37026.5192 310.5869 -61466.5322 -36842.9711 310.8336 -300.6576 -302.2366 350711.5977 -4.0983 -4.3220 LDB: ============= START OF LOAD BALANCING ============== 39220.6 LDB: ============== END OF LOAD BALANCING =============== 39220.6 LDB: =============== DONE WITH MIGRATION ================ 39220.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39220.9 LDB: Largest compute 3084 load 0.043041 is 13.1% of average load 0.328691 LDB: Average compute 0.011217 is 3.4% of average load 0.328691 LDB: TIME 39220.9 LOAD: AVG 0.328691 MAX 0.352013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39220.9 LOAD: AVG 0.328691 MAX 0.352013 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39220.9 LOAD: AVG 0.328691 MAX 0.346437 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39220.9 LDB: =============== DONE WITH MIGRATION ================ 39220.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42916500 76.7204 28.1319 -45.232 28.1319 -67.745 160.814 -45.232 160.814 163.367 GPRESSURE: 42916500 96.3306 62.7387 127.314 174.882 111.59 43.0663 -60.9029 199.965 -40.0057 PRESSAVG: 42916500 -23.2266 35.8262 28.8038 35.8262 2.5834 -26.393 28.8038 -26.393 10.8204 GPRESSAVG: 42916500 -25.4099 36.5841 27.8393 38.0975 2.70791 -26.3224 29.0948 -24.5501 10.1184 TIMING: 42916500 CPU: 39221.8, 0.0092879/step Wall: 39221.8, 0.0092879/step, 18.2752 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42916500 1964.7049 10429.7013 6877.9905 75.4745 -81239.1132 527.8123 0.0000 0.0000 24638.9994 -36724.4304 313.1156 -61363.4298 -36537.1184 311.6151 57.4475 55.9717 350436.4072 -3.2743 -4.1946 PRESSURE: 42917000 -143.56 -18.6977 -67.2991 -18.6977 -159.711 4.94358 -67.2991 4.94358 87.1419 GPRESSURE: 42917000 -212.259 98.9138 -212.759 94.1263 -115.747 55.9915 -18.4017 -155.186 89.1994 PRESSAVG: 42917000 62.5664 69.5455 54.1027 69.5455 -45.1578 -67.8643 54.1027 -67.8643 9.61804 GPRESSAVG: 42917000 62.5093 71.2296 53.6441 69.8899 -44.0526 -68.3817 53.9037 -68.8221 8.60301 TIMING: 42917000 CPU: 39226.5, 0.0092806/step Wall: 39226.5, 0.0092806/step, 18.2596 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42917000 1956.8046 10414.7816 6863.3103 97.4891 -80961.6245 533.4583 0.0000 0.0000 24428.9478 -36666.8328 310.4462 -61095.7806 -36495.3577 311.9398 -72.0431 -79.6021 351697.1429 9.0089 9.0199 PRESSURE: 42917500 -272.965 -190.353 -187.672 -190.353 -165.507 -30.6287 -187.672 -30.6287 -418.251 GPRESSURE: 42917500 -234.222 -143.601 -156.47 51.0515 -140.862 -73.1504 -40.6548 -148.088 -458.759 PRESSAVG: 42917500 1.44959 96.2123 100.56 96.2123 3.47911 -43.3108 100.56 -43.3108 7.14444 GPRESSAVG: 42917500 1.35493 94.7642 100.083 94.3035 2.76617 -43.1769 100.44 -45.0052 9.0824 TIMING: 42917500 CPU: 39231.1, 0.00927898/step Wall: 39231.1, 0.00927898/step, 18.2551 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42917500 1964.0278 10456.5869 6900.9775 92.7910 -81456.9774 485.6228 0.0000 0.0000 24643.4326 -36913.5390 313.1719 -61556.9716 -36735.9578 311.6740 -285.5741 -277.9481 349485.8279 4.0244 4.4012 LDB: ============= START OF LOAD BALANCING ============== 39235.4 LDB: ============== END OF LOAD BALANCING =============== 39235.4 LDB: =============== DONE WITH MIGRATION ================ 39235.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39235.8 LDB: Largest compute 3083 load 0.043526 is 13.2% of average load 0.330654 LDB: Average compute 0.011264 is 3.4% of average load 0.330654 LDB: TIME 39235.8 LOAD: AVG 0.330654 MAX 0.355042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39235.8 LOAD: AVG 0.330654 MAX 0.355042 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39235.8 LOAD: AVG 0.330654 MAX 0.348151 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39235.8 LDB: =============== DONE WITH MIGRATION ================ 39235.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42918000 220.031 185.082 -132.968 185.082 156.546 -227.534 -132.968 -227.534 55.6306 GPRESSURE: 42918000 269.332 192.825 -59.056 -46.2612 155.318 -172.704 -155.711 -154.519 55.9751 PRESSAVG: 42918000 -8.66289 28.9977 53.007 28.9977 7.9409 -74.7729 53.007 -74.7729 1.91774 GPRESSAVG: 42918000 -7.74923 29.9945 54.4673 27.5178 5.76416 -73.6692 52.945 -76.0058 0.940975 TIMING: 42918000 CPU: 39235.7, 0.00927978/step Wall: 39235.7, 0.00927979/step, 18.2554 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42918000 1882.9809 10345.7206 6902.7014 96.0269 -81522.2532 634.7619 0.0000 0.0000 24627.5720 -37032.4895 312.9704 -61660.0616 -36839.3337 310.8638 144.0692 160.2083 349688.8115 0.3986 -0.3480 PRESSURE: 42918500 -28.8852 -43.3703 416.27 -43.3703 59.1641 112.496 416.27 112.496 -226.432 GPRESSURE: 42918500 -47.5718 135.335 451.725 -66.7322 56.0763 -16.14 258.385 245.504 -233.577 PRESSAVG: 42918500 -56.4636 9.51649 -3.92164 9.51649 39.195 -9.15678 -3.92164 -9.15678 2.80238 GPRESSAVG: 42918500 -55.28 10.0891 -5.79552 8.9115 39.5133 -8.87978 -3.84535 -8.59529 4.2454 TIMING: 42918500 CPU: 39240.4, 0.00941533/step Wall: 39240.4, 0.00941533/step, 18.5207 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42918500 1884.1112 10442.6345 6906.6841 89.2290 -81433.0240 682.4961 0.0000 0.0000 24413.7364 -37014.1327 310.2529 -61427.8691 -36831.2621 311.6508 -65.3845 -75.0241 349101.1741 -4.8221 -3.8404 PRESSURE: 42919000 441.408 -35.7608 -216.612 -35.7608 779.781 165.809 -216.612 165.809 348.135 GPRESSURE: 42919000 561.13 -58.1586 -195.602 -43.5808 638.734 256.8 -336.72 146.793 377.384 PRESSAVG: 42919000 -56.3986 30.259 51.8859 30.259 48.6107 16.9519 51.8859 16.9519 1.39102 GPRESSAVG: 42919000 -55.1741 31.8615 49.8892 29.0528 47.8914 16.3118 51.1272 15.9055 -0.37016 TIMING: 42919000 CPU: 39245.1, 0.00934437/step Wall: 39245.1, 0.00934437/step, 18.3799 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42919000 1897.7842 10466.6161 6820.3174 91.1539 -81715.8911 796.2927 0.0000 0.0000 24385.6659 -37258.0610 309.8962 -61643.7268 -37086.1571 310.2465 523.1078 525.7492 349534.7977 -2.1323 -2.5509 LDB: ============= START OF LOAD BALANCING ============== 39250.3 LDB: ============== END OF LOAD BALANCING =============== 39250.3 LDB: =============== DONE WITH MIGRATION ================ 39250.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39250.7 LDB: Largest compute 3084 load 0.045017 is 13.7% of average load 0.328255 LDB: Average compute 0.011241 is 3.4% of average load 0.328255 LDB: TIME 39250.7 LOAD: AVG 0.328255 MAX 0.350924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39250.7 LOAD: AVG 0.328255 MAX 0.350924 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39250.7 LOAD: AVG 0.328255 MAX 0.346068 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39250.7 LDB: =============== DONE WITH MIGRATION ================ 39250.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42919500 9.91993 -55.5799 271.317 -55.5799 189.515 -135.699 271.317 -135.699 -159.22 GPRESSURE: 42919500 -43.5268 -125.668 213.113 -27.6233 265.307 -258.56 198.971 -59.18 -115.153 PRESSAVG: 42919500 -33.8995 49.4499 12.5065 49.4499 -13.5677 -37.3835 12.5065 -37.3835 36.032 GPRESSAVG: 42919500 -33.9527 47.992 13.4164 47.7829 -13.4891 -37.2849 10.8596 -37.0167 36.6239 TIMING: 42919500 CPU: 39249.8, 0.0092954/step Wall: 39249.8, 0.0092954/step, 18.2823 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42919500 1945.6245 10395.7031 6856.7424 85.5370 -81391.4612 615.0988 0.0000 0.0000 24316.8178 -37175.9376 309.0213 -61492.7554 -37001.3631 309.9199 13.4050 35.5425 349768.8666 -3.8117 -3.6060 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 -46.8443 -55.4376 189.721 -55.4376 352.551 30.6145 189.721 30.6145 27.3793 GPRESSURE: 42920000 -35.8015 -100.578 192.817 -99.896 343.508 344.181 217.906 -198.513 24.3468 PRESSAVG: 42920000 46.9313 43.8242 -15.8203 43.8242 -26.5244 -22.1945 -15.8203 -22.1945 8.74148 GPRESSAVG: 42920000 46.8331 45.0936 -15.0263 45.4751 -26.1621 -22.6414 -14.1871 -22.0021 10.7059 TIMING: 42920000 CPU: 39254.4, 0.00924867/step Wall: 39254.4, 0.00924867/step, 18.189 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42920000 1907.3610 10433.5779 6881.1258 91.0960 -81484.8661 562.4548 0.0000 0.0000 24446.1836 -37163.0669 310.6653 -61609.2504 -36976.1043 309.8049 111.0288 110.6844 349995.6797 9.7161 10.4589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42920000 PRESSURE: 42920500 -9.75788 46.7696 -341.719 46.7696 62.613 -300.41 -341.719 -300.41 160.466 GPRESSURE: 42920500 83.8595 12.8078 -451.09 -98.6869 88.0252 -218.173 -280.816 -400.965 132.024 PRESSAVG: 42920500 51.9401 42.6268 23.6779 42.6268 -91.5092 -49.3521 23.6779 -49.3521 6.35644 GPRESSAVG: 42920500 52.3473 43.4752 24.8504 42.0795 -91.8953 -48.9436 26.0112 -46.5548 5.52258 TIMING: 42920500 CPU: 39259, 0.00920834/step Wall: 39259, 0.00920834/step, 18.1084 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42920500 1932.3586 10505.3937 6900.1645 90.8752 -81607.6547 578.4205 0.0000 0.0000 24546.3380 -37054.1042 311.9381 -61600.4422 -36876.9623 309.8276 71.1070 101.3030 349638.1384 -11.0709 -11.3418 LDB: ============= START OF LOAD BALANCING ============== 39265.1 LDB: ============== END OF LOAD BALANCING =============== 39265.1 LDB: =============== DONE WITH MIGRATION ================ 39265.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39265.5 LDB: Largest compute 3083 load 0.044142 is 13.4% of average load 0.329368 LDB: Average compute 0.011250 is 3.4% of average load 0.329368 LDB: TIME 39265.5 LOAD: AVG 0.329368 MAX 0.358938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39265.5 LOAD: AVG 0.329368 MAX 0.358938 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39265.5 LOAD: AVG 0.329368 MAX 0.347095 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39265.5 LDB: =============== DONE WITH MIGRATION ================ 39265.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42921000 -140.209 452.574 72.9321 452.574 -600.545 -150.294 72.9321 -150.294 218.459 GPRESSURE: 42921000 -158.758 458.038 -38.718 547.103 -532.967 -60.5219 -48.8688 -202.188 229.013 PRESSAVG: 42921000 -1.06247 26.7276 43.3356 26.7276 28.9583 -30.3556 43.3356 -30.3556 -7.9598 GPRESSAVG: 42921000 -0.382674 26.6555 43.1468 26.6993 26.4802 -30.6923 42.7692 -29.8114 -6.99629 TIMING: 42921000 CPU: 39263.6, 0.00926757/step Wall: 39263.6, 0.00926757/step, 18.2236 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42921000 1931.6796 10382.9588 6929.7975 90.6692 -81336.9452 573.8256 0.0000 0.0000 24312.5940 -37115.4204 308.9676 -61428.0144 -36941.5164 309.8199 -174.0983 -154.2374 350280.9594 6.6453 6.3671 PRESSURE: 42921500 162.068 55.0314 36.5736 55.0314 -208.028 5.16198 36.5736 5.16198 -387.867 GPRESSURE: 42921500 97.2449 -21.1911 4.70437 65.6494 -213.675 47.5663 122.851 134.744 -325.151 PRESSAVG: 42921500 28.1176 84.0685 7.89691 84.0685 35.1666 -28.3913 7.89691 -28.3913 -9.67794 GPRESSAVG: 42921500 28.5276 83.7086 7.811 82.7718 35.387 -28.956 9.23281 -26.1017 -9.55696 TIMING: 42921500 CPU: 39268.2, 0.00923979/step Wall: 39268.2, 0.00923979/step, 18.1677 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42921500 1898.2568 10405.1087 6846.7501 90.4000 -81583.9462 691.3871 0.0000 0.0000 24304.8788 -37347.1647 308.8696 -61652.0435 -37171.9981 309.7514 -144.6091 -147.1938 349225.8038 17.8687 18.1192 PRESSURE: 42922000 -134.893 -232.989 -418.792 -232.989 -76.4392 64.0165 -418.792 64.0165 575.034 GPRESSURE: 42922000 -118.884 -120.447 -310.091 -302.591 3.81343 105.636 -371.14 36.8513 505.621 PRESSAVG: 42922000 14.7404 64.1362 -18.0155 64.1362 16.6049 37.1129 -18.0155 37.1129 -22.6767 GPRESSAVG: 42922000 14.7871 64.7895 -16.9817 65.1051 16.6627 36.643 -19.8319 36.957 -22.8601 TIMING: 42922000 CPU: 39272.9, 0.00927024/step Wall: 39272.9, 0.00927024/step, 18.2263 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42922000 1881.1966 10330.2115 6909.6954 96.5419 -81655.2114 746.8504 0.0000 0.0000 24188.2769 -37502.4385 307.3878 -61690.7154 -37329.5647 309.0171 121.2340 130.1835 348521.7288 2.8895 2.8632 PRESSURE: 42922500 66.6508 140.746 -92.6094 140.746 -63.655 206.56 -92.6094 206.56 206.828 GPRESSURE: 42922500 98.2658 194.485 -228.722 220.446 -121.799 124.853 22.8662 44.0373 268.342 PRESSAVG: 42922500 -14.2398 75.7932 -39.3782 75.7932 -40.5807 -1.10334 -39.3782 -1.10334 -43.3079 GPRESSAVG: 42922500 -15.0423 73.0695 -39.5246 74.8544 -41.1468 -2.12074 -38.1466 -0.309553 -41.9316 TIMING: 42922500 CPU: 39277.5, 0.00917621/step Wall: 39277.5, 0.00917621/step, 18.0402 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42922500 1888.6716 10379.6987 6880.8084 89.9086 -81659.5150 692.9749 0.0000 0.0000 24323.7287 -37403.7240 309.1091 -61727.4528 -37233.2421 308.5144 69.9413 81.6031 350362.0336 -32.7095 -32.7069 LDB: ============= START OF LOAD BALANCING ============== 39279.9 LDB: ============== END OF LOAD BALANCING =============== 39279.9 LDB: =============== DONE WITH MIGRATION ================ 39279.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39280.3 LDB: Largest compute 3084 load 0.045479 is 13.8% of average load 0.328516 LDB: Average compute 0.011208 is 3.4% of average load 0.328516 LDB: TIME 39280.3 LOAD: AVG 0.328516 MAX 0.356647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39280.3 LOAD: AVG 0.328516 MAX 0.356647 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39280.3 LOAD: AVG 0.328516 MAX 0.346234 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39280.3 LDB: =============== DONE WITH MIGRATION ================ 39280.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42923000 -456.234 224.95 -376.698 224.95 -5.08803 -73.1633 -376.698 -73.1633 496.639 GPRESSURE: 42923000 -476.424 177.491 -373.962 175.462 29.7714 -9.74541 -167.864 -147.37 557.286 PRESSAVG: 42923000 15.6639 117.388 -0.930398 117.388 21.7984 -0.0795811 -0.930397 -0.079581 -15.5683 GPRESSAVG: 42923000 15.3823 119.93 -1.80725 119.15 22.3627 -0.658816 -0.469616 2.08145 -15.7607 TIMING: 42923000 CPU: 39282.1, 0.00921379/step Wall: 39282.1, 0.00921379/step, 18.1128 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42923000 1894.5893 10322.0259 6881.7633 87.1771 -81356.0685 636.9789 0.0000 0.0000 24177.9276 -37355.6064 307.2563 -61533.5340 -37178.7244 309.0915 11.7724 36.8775 350021.1304 7.2980 7.3281 PRESSURE: 42923500 66.8222 15.7749 168.249 15.7749 321.282 83.5286 168.249 83.5286 -408.246 GPRESSURE: 42923500 187.584 -139.648 153.976 -14 240.473 -54.1627 50.1563 100.293 -367.52 PRESSAVG: 42923500 21.5896 64.8489 7.77806 64.8489 -54.7723 68.0961 7.77806 68.0961 20.9717 GPRESSAVG: 42923500 22.6355 63.6041 7.42443 62.6657 -54.7458 67.1516 8.15066 67.6311 20.3932 TIMING: 42923500 CPU: 39286.7, 0.00929299/step Wall: 39286.7, 0.00929299/step, 18.2672 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42923500 1894.8667 10396.9910 6894.9086 102.6140 -81513.7297 692.9341 0.0000 0.0000 24365.3266 -37166.0887 309.6377 -61531.4153 -36990.1534 309.0875 -6.7139 20.1788 350348.7655 -4.0703 -3.9057 PRESSURE: 42924000 191.178 -174.874 154.293 -174.874 30.6996 209.289 154.293 209.289 -518.587 GPRESSURE: 42924000 115.517 -337.964 86.1404 -66.7056 -28.0249 107.205 148.906 194.531 -347.267 PRESSAVG: 42924000 9.3557 17.5426 -2.90825 17.5426 -21.8056 16.2351 -2.90825 16.2351 14.4006 GPRESSAVG: 42924000 8.85359 17.8029 -2.8583 20.7278 -19.9034 15.8741 -1.96033 15.4426 14.077 TIMING: 42924000 CPU: 39291.3, 0.00926102/step Wall: 39291.3, 0.00926102/step, 18.2031 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42924000 1872.6471 10439.2005 6920.9887 83.4465 -81165.2613 370.5897 0.0000 0.0000 24320.9264 -37157.4624 309.0735 -61478.3888 -36978.3693 309.3775 -98.9033 -86.5916 349493.6191 0.6502 1.0091 LDB: ============= START OF LOAD BALANCING ============== 39294.7 LDB: ============== END OF LOAD BALANCING =============== 39294.7 LDB: =============== DONE WITH MIGRATION ================ 39294.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39295.1 LDB: Largest compute 480 load 0.041274 is 12.5% of average load 0.329225 LDB: Average compute 0.011278 is 3.4% of average load 0.329225 LDB: TIME 39295.1 LOAD: AVG 0.329225 MAX 0.353821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39295.1 LOAD: AVG 0.329225 MAX 0.353821 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39295.1 LOAD: AVG 0.329225 MAX 0.346653 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39295.1 LDB: =============== DONE WITH MIGRATION ================ 39295.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42924500 -368.35 86.1788 91.5242 86.1788 -284.448 -8.22087 91.5242 -8.22087 -678.94 GPRESSURE: 42924500 -397.203 75.9952 129.904 201.895 -231.005 9.45939 32.5049 144.505 -670.975 PRESSAVG: 42924500 -50.5601 78.987 5.3171 78.987 41.7175 31.5553 5.3171 31.5553 11.0913 GPRESSAVG: 42924500 -50.1647 78.1656 5.53505 79.1932 42.3222 33.8431 6.44229 32.7164 11.2217 TIMING: 42924500 CPU: 39296, 0.00927601/step Wall: 39296, 0.00927601/step, 18.2312 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42924500 1945.8683 10373.1098 6843.5703 87.9702 -81126.9873 331.3618 0.0000 0.0000 24377.8263 -37167.2806 309.7966 -61545.1069 -36983.0385 310.0046 -443.9126 -433.0607 349832.5735 0.7496 1.1264 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 -472.675 176.817 -261.178 176.817 -183.938 -9.7982 -261.178 -9.7982 -146.386 GPRESSURE: 42925000 -403.697 -37.0437 -184.501 228.583 -206.836 41.0083 -100.927 39.627 -155.454 PRESSAVG: 42925000 -87.3283 109.169 -8.64655 109.169 32.1203 41.5394 -8.64655 41.5394 14.4635 GPRESSAVG: 42925000 -87.5532 108.957 -8.12183 108.18 30.6502 39.3601 -8.83313 41.8272 15.3889 TIMING: 42925000 CPU: 39300.7, 0.00934784/step Wall: 39300.7, 0.00934784/step, 18.3711 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42925000 1899.2581 10583.1124 6943.8402 78.7970 -81201.7336 478.7218 0.0000 0.0000 24132.4196 -37085.5847 306.6779 -61218.0043 -36910.7419 311.2726 -267.6664 -255.3290 351082.8355 -13.5815 -13.8380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42925000 PRESSURE: 42925500 -103.332 442.238 366.347 442.238 -387.038 102.496 366.347 102.496 302.107 GPRESSURE: 42925500 32.5431 522.641 172.052 268.316 -463.494 50.5696 160.302 -140.604 295.487 PRESSAVG: 42925500 -14.7046 61.1412 16.5109 61.1412 2.05688 49.0001 16.5109 49.0001 3.4993 GPRESSAVG: 42925500 -13.6616 61.5834 15.023 59.3363 0.417831 48.0634 14.9273 50.6525 5.43205 TIMING: 42925500 CPU: 39305.3, 0.009332/step Wall: 39305.3, 0.009332/step, 18.3387 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42925500 1925.3749 10492.3065 6910.9751 79.4583 -81316.9631 536.6495 0.0000 0.0000 24323.0663 -37049.1325 309.1007 -61372.1988 -36871.9366 309.7261 -62.7542 -45.1548 349537.4677 -3.0495 -2.6039 LDB: ============= START OF LOAD BALANCING ============== 39309.7 LDB: ============== END OF LOAD BALANCING =============== 39309.7 LDB: =============== DONE WITH MIGRATION ================ 39309.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39310 LDB: Largest compute 454 load 0.045392 is 13.7% of average load 0.331067 LDB: Average compute 0.011294 is 3.4% of average load 0.331067 LDB: TIME 39310 LOAD: AVG 0.331067 MAX 0.35647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39310 LOAD: AVG 0.331067 MAX 0.35647 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39310 LOAD: AVG 0.331067 MAX 0.348475 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39310 LDB: =============== DONE WITH MIGRATION ================ 39310 Info: useSync: 1 useProxySync: 0 PRESSURE: 42926000 -76.8881 -4.40013 106.633 -4.40013 -123.488 19.3179 106.633 19.3179 551.641 GPRESSURE: 42926000 -21.3229 20.5429 252.375 -41.0988 -27.1766 -0.239032 12.6262 -38.4946 494.626 PRESSAVG: 42926000 2.45305 25.2956 -24.2364 25.2956 37.9487 -35.9577 -24.2364 -35.9577 16.3939 GPRESSAVG: 42926000 2.46178 22.696 -23.8857 25.6417 37.184 -34.6684 -23.8622 -35.9694 15.6805 TIMING: 42926000 CPU: 39310, 0.00929188/step Wall: 39310, 0.00929188/step, 18.2586 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42926000 1848.9047 10396.6303 6896.5007 77.1486 -81350.2248 575.0768 0.0000 0.0000 24443.5006 -37112.4632 310.6312 -61555.9637 -36924.8051 309.5396 117.0885 148.7087 348654.2240 18.9319 18.4421 PRESSURE: 42926500 -336.572 12.1111 -13.2447 12.1111 419.691 184.184 -13.2447 184.184 -15.3364 GPRESSURE: 42926500 -256.679 21.5057 3.36257 17.8303 394.664 123.127 -141.231 -83.7904 33.1692 PRESSAVG: 42926500 -20.384 42.0582 59.5579 42.0582 13.0286 19.7523 59.5579 19.7523 17.7425 GPRESSAVG: 42926500 -21.7716 40.1079 60.4537 44.88 12.77 21.3817 61.1663 18.1498 18.5107 TIMING: 42926500 CPU: 39314.6, 0.00923751/step Wall: 39314.6, 0.0092375/step, 18.1504 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42926500 1912.3403 10399.6955 6893.1522 95.0412 -81298.5208 670.3750 0.0000 0.0000 24274.6140 -37053.3027 308.4850 -61327.9167 -36873.0322 310.2823 22.5941 57.0513 349087.0807 3.4624 3.1697 PRESSURE: 42927000 -13.5864 -284.986 261.397 -284.986 747.678 0.111584 261.397 0.111584 -357.464 GPRESSURE: 42927000 -46.471 -199.628 123.576 -287.718 682.442 68.724 127.642 -7.42316 -194.487 PRESSAVG: 42927000 -44.0737 18.116 -0.238697 18.116 67.2553 -53.5435 -0.238697 -53.5435 1.41968 GPRESSAVG: 42927000 -43.3803 16.2138 1.84402 18.2727 66.2893 -53.3748 -1.05432 -51.7082 0.168577 TIMING: 42927000 CPU: 39319.2, 0.00922007/step Wall: 39319.2, 0.00922007/step, 18.1149 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42927000 1924.7716 10437.8863 6839.3289 91.7048 -81767.1842 854.9318 0.0000 0.0000 24309.5552 -37309.0056 308.9290 -61618.5608 -37133.0767 310.0696 125.5426 147.1612 350031.0461 8.2004 7.6925 LDB: ============= START OF LOAD BALANCING ============== 39324.4 LDB: ============== END OF LOAD BALANCING =============== 39324.4 LDB: =============== DONE WITH MIGRATION ================ 39324.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39324.8 LDB: Largest compute 3083 load 0.042244 is 12.9% of average load 0.328602 LDB: Average compute 0.011231 is 3.4% of average load 0.328602 LDB: TIME 39324.8 LOAD: AVG 0.328602 MAX 0.358347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39324.8 LOAD: AVG 0.328602 MAX 0.358347 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39324.8 LOAD: AVG 0.328602 MAX 0.346337 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39324.8 LDB: =============== DONE WITH MIGRATION ================ 39324.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42927500 -283.729 -10.8013 343.367 -10.8013 -422.187 42.9233 343.367 42.9233 -559.626 GPRESSURE: 42927500 -333.782 -43.9527 129.599 -43.1232 -302.671 73.0647 185.121 51.1206 -582.757 PRESSAVG: 42927500 -6.45087 -8.54482 20.1282 -8.54482 39.1689 -18.0154 20.1282 -18.0154 7.56768 GPRESSAVG: 42927500 -6.49619 -6.3007 19.2893 -7.39772 39.1719 -18.5392 19.5405 -17.9187 8.37429 TIMING: 42927500 CPU: 39323.8, 0.00925495/step Wall: 39323.8, 0.00925494/step, 18.1821 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42927500 1909.3616 10378.5682 6869.6304 97.8000 -81418.9523 503.4618 0.0000 0.0000 24406.8548 -37253.2754 310.1655 -61660.1302 -37073.0649 308.9072 -421.8473 -406.4033 349732.4922 13.4286 13.6833 PRESSURE: 42928000 122.899 -109.092 -68.0415 -109.092 612.989 185.805 -68.0415 185.805 71.2349 GPRESSURE: 42928000 46.9259 -47.5163 -100.754 -124.879 597.111 267.719 -27.5802 71.5057 194.991 PRESSAVG: 42928000 -67.6608 -0.33716 -0.821251 -0.337161 49.2282 15.6191 -0.821251 15.6191 -34.5826 GPRESSAVG: 42928000 -70.6727 0.277129 -0.729166 -1.14613 49.0597 15.0274 -1.92914 15.3051 -35.0873 TIMING: 42928000 CPU: 39328.5, 0.00924129/step Wall: 39328.5, 0.00924129/step, 18.154 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42928000 1886.5207 10482.3720 6886.0771 94.0497 -81726.9326 870.5045 0.0000 0.0000 24296.5993 -37210.8093 308.7643 -61507.4085 -37043.1651 309.3948 269.0410 279.6761 349609.8702 -17.6717 -18.9001 PRESSURE: 42928500 -483.85 88.2937 -464.515 88.2937 38.5924 -35.0747 -464.515 -35.0747 447.894 GPRESSURE: 42928500 -381.326 17.257 -446.05 -14.5141 55.1155 -15.892 -368.89 -206.983 426.58 PRESSAVG: 42928500 -44.5963 37.5283 67.4816 37.5283 -7.09211 -23.4757 67.4816 -23.4757 13.2306 GPRESSAVG: 42928500 -42.5183 35.2811 67.7415 36.2252 -7.56483 -22.6209 66.8721 -21.6681 14.3853 TIMING: 42928500 CPU: 39333.1, 0.0092102/step Wall: 39333.1, 0.0092102/step, 18.0916 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42928500 1899.0232 10307.7020 6884.7222 92.6316 -81277.5609 520.9157 0.0000 0.0000 24459.0683 -37113.4979 310.8290 -61572.5661 -36932.3809 310.2982 0.8790 33.4567 351132.1141 -12.8193 -11.8993 LDB: ============= START OF LOAD BALANCING ============== 39339.2 LDB: ============== END OF LOAD BALANCING =============== 39339.2 LDB: =============== DONE WITH MIGRATION ================ 39339.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39339.6 LDB: Largest compute 3084 load 0.041834 is 12.7% of average load 0.329678 LDB: Average compute 0.011249 is 3.4% of average load 0.329678 LDB: TIME 39339.6 LOAD: AVG 0.329678 MAX 0.348005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39339.6 LOAD: AVG 0.329678 MAX 0.348005 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39339.6 LOAD: AVG 0.329678 MAX 0.347479 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39339.6 LDB: =============== DONE WITH MIGRATION ================ 39339.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42929000 585.081 254.713 57.2925 254.713 484.841 477.111 57.2925 477.111 274.511 GPRESSURE: 42929000 538.784 133.87 76.6748 349.03 566.256 458.964 -114.139 509.637 289.681 PRESSAVG: 42929000 -17.7827 26.524 57.1569 26.524 41.5919 10.612 57.1569 10.612 34.6219 GPRESSAVG: 42929000 -16.8659 26.8846 57.4399 27.1499 43.2784 11.6605 57.2507 9.00658 33.2783 TIMING: 42929000 CPU: 39337.7, 0.0092557/step Wall: 39337.7, 0.00925571/step, 18.1797 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42929000 1897.3759 10398.1004 6933.0597 87.3312 -81753.9652 844.9363 0.0000 0.0000 24397.0799 -37196.0817 310.0413 -61593.1616 -37021.5181 309.8562 448.1443 464.9070 349285.5531 19.4770 19.8969 PRESSURE: 42929500 261.618 -133.429 41.949 -133.429 74.1503 209.515 41.949 209.515 212.324 GPRESSURE: 42929500 295.248 -189.701 -5.6503 -144.743 130.769 258.442 205.292 -28.7902 216.124 PRESSAVG: 42929500 -16.1176 -0.849431 31.8665 -0.849431 12.745 68.3603 31.8665 68.3603 17.231 GPRESSAVG: 42929500 -15.3576 -0.368456 32.9643 -1.27711 12.1127 68.1139 32.2004 68.8515 17.4865 TIMING: 42929500 CPU: 39342.3, 0.00926037/step Wall: 39342.3, 0.00926037/step, 18.1876 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42929500 1885.0959 10495.1058 6808.7716 88.3545 -81611.5602 745.2392 0.0000 0.0000 24247.3024 -37341.6908 308.1379 -61588.9932 -37163.8402 309.9040 182.6974 214.0472 349517.0344 4.6195 4.7472 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 -1.57311 134.264 100.295 134.264 149.726 174.021 100.295 174.021 -402.383 GPRESSURE: 42930000 45.682 109.527 25.6038 154.397 205.473 232.557 129.082 105.846 -491.196 PRESSAVG: 42930000 -16.3808 45.155 34.7785 45.155 65.8524 49.8553 34.7785 49.8553 -28.3628 GPRESSAVG: 42930000 -16.9049 45.794 35.6768 45.7769 66.1839 49.1518 32.5027 48.8528 -28.5161 TIMING: 42930000 CPU: 39347, 0.00927503/step Wall: 39347, 0.00927503/step, 18.2151 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42930000 1928.1486 10562.4123 6867.0648 91.9151 -81533.0653 687.9183 0.0000 0.0000 24602.3361 -36793.2702 312.6497 -61395.6062 -36602.3968 311.0549 -84.7434 -80.0134 350658.5418 7.0363 6.9210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42930000 PRESSURE: 42930500 -216.276 146.735 -106.913 146.735 -272.034 106.497 -106.913 106.497 184.711 GPRESSURE: 42930500 -200.921 261.44 -182.797 133.576 -199.675 182.359 3.51107 204.978 118.221 PRESSAVG: 42930500 86.7467 1.86887 5.83955 1.86887 -50.8349 -17.1945 5.83955 -17.1945 -25.0942 GPRESSAVG: 42930500 86.4837 0.0139385 6.36305 2.38295 -51.9575 -16.6124 5.98031 -14.7442 -24.2682 TIMING: 42930500 CPU: 39351.6, 0.0092914/step Wall: 39351.6, 0.0092914/step, 18.246 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42930500 1876.0513 10321.3830 6858.0716 89.9907 -81313.8174 491.2829 0.0000 0.0000 24596.1419 -37080.8960 312.5710 -61677.0379 -36893.5537 311.4196 -101.1999 -94.1251 351106.9124 3.6059 3.4193 LDB: ============= START OF LOAD BALANCING ============== 39354.1 LDB: ============== END OF LOAD BALANCING =============== 39354.1 LDB: =============== DONE WITH MIGRATION ================ 39354.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39354.4 LDB: Largest compute 3083 load 0.045710 is 13.9% of average load 0.329916 LDB: Average compute 0.011217 is 3.4% of average load 0.329916 LDB: TIME 39354.4 LOAD: AVG 0.329916 MAX 0.358068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39354.4 LOAD: AVG 0.329916 MAX 0.358068 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39354.4 LOAD: AVG 0.329916 MAX 0.347445 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39354.4 LDB: =============== DONE WITH MIGRATION ================ 39354.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42931000 -271.431 -478.469 -144.727 -478.469 215.023 -396.423 -144.727 -396.423 258.014 GPRESSURE: 42931000 -108.036 -466.917 -222.336 -447.114 86.0753 -312.523 -159.507 -321.998 205.272 PRESSAVG: 42931000 -11.4232 21.8278 -13.217 21.8278 -46.5669 -46.4502 -13.217 -46.4502 -13.814 GPRESSAVG: 42931000 -13.0492 20.5186 -14.5003 23.213 -44.4257 -44.8637 -12.8454 -49.5934 -15.0433 TIMING: 42931000 CPU: 39356.2, 0.00924015/step Wall: 39356.2, 0.00924015/step, 18.1441 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42931000 1903.3453 10524.4044 6913.8068 90.8120 -81467.2961 560.8819 0.0000 0.0000 24385.1585 -37088.8872 309.8898 -61474.0456 -36916.5757 309.5778 67.2022 61.1039 349619.2630 -23.9347 -24.1727 PRESSURE: 42931500 -675.578 121.614 -273.329 121.614 -18.796 -261.092 -273.329 -261.092 214.564 GPRESSURE: 42931500 -573.554 118.617 -98.0449 268.475 -108.503 -185.614 -92.6573 -273.635 232.026 PRESSAVG: 42931500 10.4793 29.3241 -36.184 29.3241 -29.5145 -12.9308 -36.184 -12.9308 -16.8296 GPRESSAVG: 42931500 10.1809 28.0458 -36.3892 29.751 -30.5003 -12.9193 -34.7788 -10.3402 -16.9537 TIMING: 42931500 CPU: 39360.8, 0.0091978/step Wall: 39360.8, 0.0091978/step, 18.0596 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42931500 1838.7541 10402.6900 6903.1964 83.9552 -81101.1540 474.5637 0.0000 0.0000 24449.0912 -36948.9033 310.7022 -61397.9946 -36771.1075 311.1605 -159.9367 -150.0104 349963.8235 -11.9549 -12.4244 PRESSURE: 42932000 187.277 16.7222 -91.9745 16.7222 -621.286 -40.5866 -91.9745 -40.5866 -515.938 GPRESSURE: 42932000 180.189 -1.70875 -101.944 -32.9746 -697.327 -41.8814 1.6531 -43.6982 -346.649 PRESSAVG: 42932000 1.13152 6.24641 24.7451 6.24641 -47.9862 16.4375 24.7451 16.4375 9.79646 GPRESSAVG: 42932000 1.65496 6.9164 24.3288 5.29434 -47.1845 14.7995 24.389 16.5191 7.71841 TIMING: 42932000 CPU: 39365.4, 0.00926449/step Wall: 39365.4, 0.00926449/step, 18.1893 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42932000 1995.9142 10494.6519 6860.8259 81.4728 -81291.4959 387.2552 0.0000 0.0000 24304.0488 -37167.3270 308.8590 -61471.3759 -36986.4959 310.7865 -316.6489 -287.9290 349545.6962 -12.3527 -12.6037 LDB: ============= START OF LOAD BALANCING ============== 39368.8 LDB: ============== END OF LOAD BALANCING =============== 39368.8 LDB: =============== DONE WITH MIGRATION ================ 39368.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39369.2 LDB: Largest compute 3083 load 0.044183 is 13.4% of average load 0.329189 LDB: Average compute 0.011255 is 3.4% of average load 0.329189 LDB: TIME 39369.2 LOAD: AVG 0.329189 MAX 0.352754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39369.2 LOAD: AVG 0.329189 MAX 0.352754 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39369.2 LOAD: AVG 0.329189 MAX 0.347087 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39369.2 LDB: =============== DONE WITH MIGRATION ================ 39369.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42932500 84.3355 -322.487 21.1993 -322.487 200.767 28.1175 21.1993 28.1175 104.094 GPRESSURE: 42932500 108.454 -294.172 78.9649 -396.333 136.421 20.3143 -2.2261 -179.955 234.241 PRESSAVG: 42932500 25.0323 -2.5042 7.39723 -2.5042 -19.2291 -2.28465 7.39723 -2.28465 -0.294058 GPRESSAVG: 42932500 23.9668 0.19627 7.87519 -2.40967 -20.2267 -2.26331 6.49512 -2.08823 1.03159 TIMING: 42932500 CPU: 39370.1, 0.00924904/step Wall: 39370.1, 0.00924904/step, 18.1577 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42932500 1871.8519 10427.1198 6876.5848 89.6934 -81426.7454 627.1538 0.0000 0.0000 24473.1552 -37061.1864 311.0080 -61534.3417 -36886.6540 309.9786 129.7320 159.7056 349208.6193 1.8364 1.5906 PRESSURE: 42933000 567.859 -85.6326 99.7069 -85.6326 3.35895 -113.075 99.7069 -113.075 -115.51 GPRESSURE: 42933000 410.031 112.401 -51.5272 -222.034 77.8426 -137.235 101.825 -103.288 -5.82438 PRESSAVG: 42933000 42.9443 10.3361 20.4297 10.3361 7.79154 -33.5527 20.4297 -33.5527 30.0735 GPRESSAVG: 42933000 42.8767 8.28277 22.0405 10.0469 9.5598 -33.0424 21.8828 -34.3212 30.6695 TIMING: 42933000 CPU: 39374.7, 0.0092257/step Wall: 39374.7, 0.0092257/step, 18.1106 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42933000 1882.7224 10579.2744 6875.2163 84.8641 -81716.4648 703.7839 0.0000 0.0000 24350.9272 -37239.6766 309.4548 -61590.6038 -37072.1820 309.7209 151.9027 160.6830 349099.5718 26.9364 27.7020 PRESSURE: 42933500 -316.058 -349.574 32.7668 -349.574 -317.073 -191.439 32.7668 -191.439 -686.479 GPRESSURE: 42933500 -321.867 -278.278 -57.55 -150.955 -334.662 -81.8701 76.2848 110.101 -574.303 PRESSAVG: 42933500 3.7038 -13.4991 -27.3584 -13.4991 -42.3966 2.29721 -27.3584 2.29721 -16.6039 GPRESSAVG: 42933500 3.08498 -12.558 -28.804 -11.8263 -42.866 0.733595 -27.6843 2.76633 -16.8581 TIMING: 42933500 CPU: 39379.3, 0.00920591/step Wall: 39379.3, 0.00920591/step, 18.0704 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42933500 1970.0355 10420.5113 6906.1352 94.7291 -81587.4967 615.4133 0.0000 0.0000 23980.0878 -37600.5846 304.7421 -61580.6724 -37427.9779 309.2661 -439.8702 -410.2770 350065.6033 -18.4323 -18.8797 LDB: ============= START OF LOAD BALANCING ============== 39383.6 LDB: ============== END OF LOAD BALANCING =============== 39383.6 LDB: =============== DONE WITH MIGRATION ================ 39383.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39384 LDB: Largest compute 3084 load 0.044973 is 13.7% of average load 0.329211 LDB: Average compute 0.011234 is 3.4% of average load 0.329211 LDB: TIME 39384 LOAD: AVG 0.329211 MAX 0.358431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39384 LOAD: AVG 0.329211 MAX 0.358431 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39384 LOAD: AVG 0.329211 MAX 0.347091 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39384 LDB: =============== DONE WITH MIGRATION ================ 39384 Info: useSync: 1 useProxySync: 0 PRESSURE: 42934000 29.7188 -51.1988 31.3133 -51.1988 130.418 -171.01 31.3133 -171.01 606.242 GPRESSURE: 42934000 -64.2061 -93.7724 -27.1024 -56.5194 186.747 -74.2924 147.72 -71.8575 696.413 PRESSAVG: 42934000 10.0105 6.72082 -9.80239 6.72082 -28.884 -48.4854 -9.80239 -48.4854 3.80789 GPRESSAVG: 42934000 12.4137 4.72691 -10.7555 6.63489 -28.8637 -45.9275 -9.63914 -47.6515 3.48648 TIMING: 42934000 CPU: 39383.9, 0.00925402/step Wall: 39383.9, 0.00925402/step, 18.1636 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42934000 1847.9211 10361.4930 6786.3074 79.3838 -81431.0421 533.0662 0.0000 0.0000 24201.4072 -37621.4634 307.5546 -61822.8706 -37436.5260 307.9834 255.4598 272.9844 350739.9894 -5.0219 -4.3212 PRESSURE: 42934500 -24.5413 121.585 -117.121 121.585 16.6948 151.842 -117.121 151.842 429.484 GPRESSURE: 42934500 79.9565 97.8269 -122.807 -118.132 -16.6752 73.4034 145.56 43.3161 442.513 PRESSAVG: 42934500 -53.3805 3.39552 -26.5248 3.39552 43.7789 -19.8059 -26.5248 -19.8059 -3.34014 GPRESSAVG: 42934500 -55.8085 5.78365 -27.2156 3.82482 44.1301 -18.2175 -25.1896 -19.952 -1.61285 TIMING: 42934500 CPU: 39388.6, 0.00928923/step Wall: 39388.6, 0.00928923/step, 18.2314 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42934500 1892.3217 10494.1533 6851.0922 91.9628 -81336.5554 604.2224 0.0000 0.0000 24285.1718 -37117.6312 308.6191 -61402.8030 -36952.1439 308.8280 140.5457 168.5981 350499.5717 -4.3139 -4.4304 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 -180.955 -140.368 138.3 -140.368 196.342 -91.3472 138.3 -91.3472 319.018 GPRESSURE: 42935000 19.346 -179.279 -0.246521 -16.2454 253.799 69.7564 274.93 -131.025 157.091 PRESSAVG: 42935000 -47.9946 50.6932 30.1824 50.6932 61.1429 -21.9156 30.1824 -21.9156 -7.36454 GPRESSAVG: 42935000 -45.6491 51.0741 29.3627 51.3156 59.3461 -21.9701 27.8716 -21.6381 -7.9017 TIMING: 42935000 CPU: 39393.2, 0.00934133/step Wall: 39393.2, 0.00934133/step, 18.3324 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42935000 1928.3240 10394.1890 6836.2886 99.1467 -81612.9363 736.8811 0.0000 0.0000 24526.2422 -37091.8646 311.6827 -61618.1068 -36914.1455 309.6484 111.4682 143.4120 349733.4362 1.9279 1.9318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42935000 LDB: ============= START OF LOAD BALANCING ============== 39398.5 LDB: ============== END OF LOAD BALANCING =============== 39398.5 LDB: =============== DONE WITH MIGRATION ================ 39398.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39398.8 LDB: Largest compute 3084 load 0.043070 is 13.1% of average load 0.329273 LDB: Average compute 0.011243 is 3.4% of average load 0.329273 LDB: TIME 39398.8 LOAD: AVG 0.329273 MAX 0.353477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39398.8 LOAD: AVG 0.329273 MAX 0.353477 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39398.8 LOAD: AVG 0.329273 MAX 0.346909 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39398.9 LDB: =============== DONE WITH MIGRATION ================ 39398.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42935500 -473.595 -132.943 -0.960922 -132.943 -917.905 180.538 -0.960922 180.538 -75.0218 GPRESSURE: 42935500 -513.764 -88.0001 18.9374 -63.8378 -769.194 70.2691 0.440395 114.514 -117.211 PRESSAVG: 42935500 -17.7528 85.5485 25.0245 85.5485 -35.9261 -17.0551 25.0245 -17.0551 18.2476 GPRESSAVG: 42935500 -18.3554 86.1046 25.0255 83.6391 -35.9557 -17.5606 23.5162 -17.0679 18.2953 TIMING: 42935500 CPU: 39397.9, 0.0092937/step Wall: 39397.9, 0.00929369/step, 18.2376 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42935500 1944.3215 10486.0255 6888.4316 82.0164 -81194.0441 359.4055 0.0000 0.0000 24271.5745 -37162.2691 308.4463 -61433.8436 -36990.9312 310.0944 -488.8405 -466.7229 350144.9506 -11.8104 -12.0053 PRESSURE: 42936000 244.189 193.644 220.889 193.644 -119.56 189.653 220.889 189.653 210.603 GPRESSURE: 42936000 348.194 329.462 143.886 164.665 -100.124 26.8736 143.732 316.39 135.998 PRESSAVG: 42936000 -34.4132 55.2887 -15.8703 55.2887 -38.4134 1.8492 -15.8703 1.8492 -8.89067 GPRESSAVG: 42936000 -32.3367 53.7162 -15.7749 56.318 -37.8724 1.50235 -17.2748 2.72216 -9.71644 TIMING: 42936000 CPU: 39402.5, 0.00926051/step Wall: 39402.5, 0.00926051/step, 18.1712 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42936000 1935.7282 10461.2235 6895.4019 91.9904 -81455.2921 630.4959 0.0000 0.0000 24305.9483 -37134.5039 308.8832 -61440.4522 -36957.5051 310.0739 111.7442 128.0229 350684.5716 -27.2391 -26.6418 PRESSURE: 42936500 -57.0392 100.26 163.562 100.26 -67.7843 -20.331 163.562 -20.331 -186.39 GPRESSURE: 42936500 -139.952 0.708767 219.601 -87.4177 -105.811 -26.2896 18.9493 -100.854 -1.12202 PRESSAVG: 42936500 -53.4126 55.1275 -14.2655 55.1275 -21.4091 -48.6836 -14.2655 -48.6836 -4.84335 GPRESSAVG: 42936500 -53.7248 56.7422 -13.7319 55.4441 -21.2266 -47.8976 -14.3825 -49.6352 -5.27706 TIMING: 42936500 CPU: 39407.1, 0.00924877/step Wall: 39407.1, 0.00924877/step, 18.1469 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42936500 1893.0879 10442.0418 6839.2538 82.9701 -81516.4702 624.0400 0.0000 0.0000 24467.6043 -37167.4722 310.9375 -61635.0766 -36980.9603 309.8214 -103.7380 -82.2951 350094.4630 -26.5550 -26.7429 LDB: ============= START OF LOAD BALANCING ============== 39413.3 LDB: ============== END OF LOAD BALANCING =============== 39413.3 LDB: =============== DONE WITH MIGRATION ================ 39413.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39413.7 LDB: Largest compute 454 load 0.045263 is 13.8% of average load 0.328022 LDB: Average compute 0.011191 is 3.4% of average load 0.328022 LDB: TIME 39413.7 LOAD: AVG 0.328022 MAX 0.349025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39413.7 LOAD: AVG 0.328022 MAX 0.349025 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39413.7 LOAD: AVG 0.328022 MAX 0.345391 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39413.7 LDB: =============== DONE WITH MIGRATION ================ 39413.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42937000 420.874 65.6297 -322.554 65.6297 455.258 -210.215 -322.554 -210.215 167.071 GPRESSURE: 42937000 376.604 14.6791 -77.929 -82.7345 567.162 -158.367 -360.336 -215.771 137.742 PRESSAVG: 42937000 -21.6978 60.7163 -52.0619 60.7163 23.0513 13.9042 -52.0619 13.9042 30.3081 GPRESSAVG: 42937000 -20.2397 62.2054 -53.0928 61.1966 24.5048 13.5969 -50.9861 15.4419 29.6378 TIMING: 42937000 CPU: 39411.8, 0.0092699/step Wall: 39411.8, 0.0092699/step, 18.187 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42937000 1953.2675 10426.4604 6829.8961 83.2828 -81615.3645 833.7297 0.0000 0.0000 24543.2543 -36945.4737 311.8989 -61488.7280 -36776.3789 310.2202 347.7346 360.5027 350908.0065 10.5539 11.3009 PRESSURE: 42937500 1065.67 -112.857 -61.0553 -112.857 655.59 -49.7487 -61.0553 -49.7487 -207.327 GPRESSURE: 42937500 1093.58 -182.007 -32.0048 -112.816 656.901 -43.955 2.00641 -101.828 -181.4 PRESSAVG: 42937500 -2.67682 22.9232 -22.1058 22.9232 32.7052 -12.9616 -22.1058 -12.9616 -9.48497 GPRESSAVG: 42937500 -1.28512 22.02 -22.2807 21.8533 33.1355 -12.2606 -22.307 -11.8006 -9.78589 TIMING: 42937500 CPU: 39416.4, 0.00922635/step Wall: 39416.4, 0.00922635/step, 18.1003 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42937500 1893.5475 10537.9212 6853.5539 90.6389 -81743.1367 859.2092 0.0000 0.0000 24342.1816 -37166.0843 309.3436 -61508.2659 -36998.9881 310.0133 504.6435 523.0256 350289.9606 6.8478 7.3548 PRESSURE: 42938000 -246.011 -9.68149 185.705 -9.68149 9.36175 303.729 185.705 303.729 80.7427 GPRESSURE: 42938000 -228.219 125.205 161.762 -10.6227 -27.1897 144.358 226.146 291.452 127.362 PRESSAVG: 42938000 -22.1637 26.5673 -22.2125 26.5673 23.4046 45.8555 -22.2125 45.8555 14.3533 GPRESSAVG: 42938000 -20.4773 29.0313 -22.8889 25.8236 23.9783 49.3243 -23.3503 45.817 14.8603 TIMING: 42938000 CPU: 39421, 0.00923564/step Wall: 39421, 0.00923564/step, 18.1173 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42938000 1953.4706 10518.6503 6831.5583 82.3775 -81497.1828 644.2087 0.0000 0.0000 24350.3277 -37116.5897 309.4471 -61466.9175 -36939.5552 309.9565 -51.9688 -42.6823 350031.1690 5.1981 6.1204 PRESSURE: 42938500 -53.7391 -27.9335 -50.6962 -27.9335 177.956 -392.228 -50.6962 -392.228 -170.224 GPRESSURE: 42938500 -117.801 113.623 -72.0436 4.75962 264.211 -276.068 -279.477 -275.202 -149.862 PRESSAVG: 42938500 5.21432 38.2878 -40.0186 38.2878 7.50457 41.4813 -40.0186 41.4813 34.4165 GPRESSAVG: 42938500 4.64339 38.1136 -40.2147 40.2278 6.13324 40.1076 -39.8992 42.225 35.3496 TIMING: 42938500 CPU: 39425.6, 0.00928658/step Wall: 39425.6, 0.00928658/step, 18.2159 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42938500 1930.6526 10403.9473 6867.6796 88.2270 -81266.9277 619.0565 0.0000 0.0000 24511.4028 -36845.9618 311.4941 -61357.3646 -36674.7669 309.8701 -15.3357 -1.1507 350740.5125 15.7118 15.3754 LDB: ============= START OF LOAD BALANCING ============== 39428.1 LDB: ============== END OF LOAD BALANCING =============== 39428.1 LDB: =============== DONE WITH MIGRATION ================ 39428.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39428.5 LDB: Largest compute 3083 load 0.042408 is 12.9% of average load 0.329569 LDB: Average compute 0.011234 is 3.4% of average load 0.329569 LDB: TIME 39428.5 LOAD: AVG 0.329569 MAX 0.36304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39428.5 LOAD: AVG 0.329569 MAX 0.36304 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39428.5 LOAD: AVG 0.329569 MAX 0.347441 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39428.5 LDB: =============== DONE WITH MIGRATION ================ 39428.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42939000 -315.415 74.7012 -128.938 74.7012 186.69 501.522 -128.938 501.522 296.102 GPRESSURE: 42939000 -170.76 18.9226 -166.992 -186.875 293.799 380.32 -108.796 428.379 124.465 PRESSAVG: 42939000 -49.6001 -18.3392 -14.8844 -18.3392 54.4332 -7.4051 -14.8844 -7.4051 -25.4086 GPRESSAVG: 42939000 -48.9568 -17.979 -17.0269 -18.1391 52.7286 -8.72568 -15.2632 -6.41927 -25.5041 TIMING: 42939000 CPU: 39430.3, 0.00929535/step Wall: 39430.3, 0.00929535/step, 18.2318 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42939000 1918.5742 10417.9816 6864.6879 82.8253 -81212.2641 650.2241 0.0000 0.0000 24466.1173 -36811.8537 310.9186 -61277.9709 -36633.5955 311.7105 55.7923 82.5016 350946.8497 -6.8585 -7.2441 PRESSURE: 42939500 -266.863 -59.783 64.6292 -59.783 -182.074 -325.103 64.6292 -325.103 -60.6026 GPRESSURE: 42939500 -143.709 -167.59 156.118 -120.293 -149.276 -298.396 -194.423 -270.789 -224.752 PRESSAVG: 42939500 -5.4832 38.105 100.08 38.105 -61.2965 18.1151 100.08 18.1151 20.4869 GPRESSAVG: 42939500 -4.99787 36.6129 100.651 38.1611 -61.0973 18.4501 98.1302 17.4003 21.3655 TIMING: 42939500 CPU: 39434.9, 0.00926838/step Wall: 39434.9, 0.00926838/step, 18.1776 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42939500 1899.9361 10512.8308 6933.0458 88.2953 -81001.4381 391.7729 0.0000 0.0000 24499.1437 -36676.4135 311.3383 -61175.5572 -36502.9284 312.3068 -169.8466 -172.5790 351128.6965 -15.4309 -14.9099 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 -873.872 -262.572 204.691 -262.572 -78.0561 -152.765 204.691 -152.765 -11.8434 GPRESSURE: 42940000 -786.354 -229.7 240.798 -97.3375 -33.7658 16.6754 69.639 -332.828 -121.142 PRESSAVG: 42940000 -13.0474 -3.41046 11.5552 -3.41046 -24.659 8.31461 11.5552 8.31461 12.0948 GPRESSAVG: 42940000 -15.0503 -2.92164 12.4079 -1.87043 -24.7171 9.40154 10.3519 11.0098 12.5175 TIMING: 42940000 CPU: 39439.6, 0.00927357/step Wall: 39439.6, 0.00927357/step, 18.1865 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42940000 1937.9884 10570.0427 6902.4753 88.7121 -81082.2839 525.3251 0.0000 0.0000 24419.0875 -36638.6529 310.3209 -61057.7403 -36454.2347 312.2420 -321.2571 -313.7537 351670.5500 -8.5372 -9.0833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42940000 LDB: ============= START OF LOAD BALANCING ============== 39442.9 LDB: ============== END OF LOAD BALANCING =============== 39442.9 LDB: =============== DONE WITH MIGRATION ================ 39442.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39443.3 LDB: Largest compute 3083 load 0.043023 is 13.0% of average load 0.330485 LDB: Average compute 0.011243 is 3.4% of average load 0.330485 LDB: TIME 39443.3 LOAD: AVG 0.330485 MAX 0.354686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39443.3 LOAD: AVG 0.330485 MAX 0.354686 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39443.3 LOAD: AVG 0.330485 MAX 0.347741 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39443.3 LDB: =============== DONE WITH MIGRATION ================ 39443.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42940500 -275.644 80.7598 312.003 80.7598 -266.856 -57.3528 312.003 -57.3528 -9.92528 GPRESSURE: 42940500 -397.866 -63.0613 217.218 96.5714 -159.167 -118.548 396.274 23.8621 42.0914 PRESSAVG: 42940500 42.4416 -20.2192 32.3177 -20.2192 -27.821 19.4373 32.3177 19.4373 -2.6918 GPRESSAVG: 42940500 43.1695 -17.9215 31.7712 -21.154 -27.0588 18.4217 30.8504 18.6496 -2.75353 TIMING: 42940500 CPU: 39444.2, 0.00924857/step Wall: 39444.2, 0.00924857/step, 18.1362 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42940500 1870.7950 10507.0163 6883.3532 85.1435 -81347.4978 725.3125 0.0000 0.0000 24676.7273 -36599.1500 313.5951 -61275.8773 -36420.0578 311.7451 -184.1419 -171.6472 351821.1787 3.9763 4.4524 PRESSURE: 42941000 -857.129 210.029 -241.332 210.029 -590.906 -75.0968 -241.332 -75.0968 -670.948 GPRESSURE: 42941000 -733.193 -89.8086 -160.721 156.742 -631.948 -168.156 -301.422 63.0413 -693.097 PRESSAVG: 42941000 2.2373 25.65 98.7305 25.65 12.2286 48.0189 98.7305 48.0189 -21.7205 GPRESSAVG: 42941000 2.38932 22.4395 99.9694 25.4169 11.8126 47.487 99.2384 49.6909 -20.8165 TIMING: 42941000 CPU: 39448.8, 0.00922709/step Wall: 39448.8, 0.00922709/step, 18.0928 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42941000 1900.4860 10503.6102 6868.0661 92.2342 -81151.2624 386.3323 0.0000 0.0000 24385.9537 -37014.5799 309.8999 -61400.5336 -36832.5634 311.8537 -706.3275 -686.0794 351720.7017 -2.4182 -2.2049 PRESSURE: 42941500 -442.669 -78.5135 -404.812 -78.5135 -446.939 221.087 -404.812 221.087 -413.496 GPRESSURE: 42941500 -247.048 -107.164 -371.718 -149.845 -649.468 112.529 -54.3942 244.764 -336.682 PRESSAVG: 42941500 26.8588 -6.65756 -9.0293 -6.65756 2.30484 31.2889 -9.0293 31.2889 -30.993 GPRESSAVG: 42941500 25.5426 -5.63847 -9.24453 -7.05898 2.54994 31.165 -7.03796 29.0916 -31.8024 TIMING: 42941500 CPU: 39453.4, 0.00924681/step Wall: 39453.4, 0.00924681/step, 18.1302 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42941500 1952.1045 10423.7380 6899.3424 86.5494 -81262.4191 371.7261 0.0000 0.0000 24381.0382 -37147.9206 309.8374 -61528.9588 -36970.1315 310.2637 -434.3681 -411.0659 350418.7791 -0.6098 -1.2366 LDB: ============= START OF LOAD BALANCING ============== 39457.7 LDB: ============== END OF LOAD BALANCING =============== 39457.7 LDB: =============== DONE WITH MIGRATION ================ 39457.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39458.1 LDB: Largest compute 3083 load 0.042469 is 12.9% of average load 0.329863 LDB: Average compute 0.011218 is 3.4% of average load 0.329863 LDB: TIME 39458.1 LOAD: AVG 0.329863 MAX 0.352903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39458.1 LOAD: AVG 0.329863 MAX 0.352903 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39458.1 LOAD: AVG 0.329863 MAX 0.346938 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39458.1 LDB: =============== DONE WITH MIGRATION ================ 39458.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42942000 -16.4013 173.99 212.657 173.99 28.5164 -93.6417 212.657 -93.6417 244.084 GPRESSURE: 42942000 -110.168 20.3586 101.76 121.791 88.4778 -151.706 361.032 -73.4243 390.135 PRESSAVG: 42942000 -51.7406 -4.32855 -70.9673 -4.32855 39.4029 -20.6712 -70.9673 -20.6712 19.1694 GPRESSAVG: 42942000 -51.2856 -3.61247 -72.2517 -1.53824 40.2705 -21.3319 -68.9429 -20.149 18.7288 TIMING: 42942000 CPU: 39458.1, 0.00927667/step Wall: 39458.1, 0.00927667/step, 18.1874 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42942000 1876.6498 10512.1279 6834.4489 83.9691 -81424.4109 756.5082 0.0000 0.0000 24398.9565 -36961.7505 310.0651 -61360.7070 -36786.6589 310.5428 85.3998 122.8151 350737.1572 2.2772 2.5713 PRESSURE: 42942500 -5.79728 -100.012 -14.2674 -100.012 -443.122 -291.114 -14.2674 -291.114 -517.958 GPRESSURE: 42942500 -121.769 -70.3717 -75.6719 -272.898 -394.204 -259.229 131.236 -410.507 -402.662 PRESSAVG: 42942500 -4.56056 11.2051 33.2047 11.2051 -21.9275 -15.6725 33.2047 -15.6725 -1.38708 GPRESSAVG: 42942500 -4.81409 10.403 34.5227 11.3193 -22.2801 -15.6467 33.1492 -14.451 0.806611 TIMING: 42942500 CPU: 39462.7, 0.0092783/step Wall: 39462.7, 0.0092783/step, 18.1893 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42942500 1927.0576 10383.1539 6884.8772 84.2697 -81512.3416 564.7128 0.0000 0.0000 24381.7758 -37286.4947 309.8468 -61668.2705 -37102.2783 309.8019 -322.2924 -306.2114 350719.7063 -9.2917 -8.7625 PRESSURE: 42943000 15.4754 -137.424 114.194 -137.424 -348.824 -176.921 114.194 -176.921 -568.544 GPRESSURE: 42943000 -78.5049 -61.9492 103.229 -135.976 -341.542 -332.755 156.136 91.4843 -438.291 PRESSAVG: 42943000 8.61391 14.0571 7.43324 14.0571 4.14388 -50.0192 7.43324 -50.0192 -22.5299 GPRESSAVG: 42943000 7.99108 15.4219 7.67118 14.808 4.20298 -51.9909 7.18368 -50.6594 -24.0088 TIMING: 42943000 CPU: 39467.3, 0.00924823/step Wall: 39467.3, 0.00924823/step, 18.1291 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42943000 1938.5662 10460.8193 6885.9410 77.3011 -81313.5742 501.3573 0.0000 0.0000 24338.2430 -37111.3463 309.2936 -61449.5893 -36935.3114 309.5481 -300.6310 -286.1124 351842.3220 -3.2574 -3.9383 LDB: ============= START OF LOAD BALANCING ============== 39472.6 LDB: ============== END OF LOAD BALANCING =============== 39472.6 LDB: =============== DONE WITH MIGRATION ================ 39472.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39472.9 LDB: Largest compute 798 load 0.043022 is 13.1% of average load 0.327998 LDB: Average compute 0.011228 is 3.4% of average load 0.327998 LDB: TIME 39473 LOAD: AVG 0.327998 MAX 0.352489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39473 LOAD: AVG 0.327998 MAX 0.352489 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39473 LOAD: AVG 0.327998 MAX 0.345701 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39473 LDB: =============== DONE WITH MIGRATION ================ 39473 Info: useSync: 1 useProxySync: 0 PRESSURE: 42943500 350.5 158.329 126.662 158.329 1024.62 597.349 126.662 597.349 114.583 GPRESSURE: 42943500 400.385 176.143 67.9189 325.437 947.053 346.994 270.101 624.275 142.077 PRESSAVG: 42943500 16.2199 48.6759 57.1713 48.6759 20.3007 -31.2458 57.1713 -31.2458 -6.36008 GPRESSAVG: 42943500 17.3188 48.4293 57.3482 48.5739 19.1749 -30.4422 58.3273 -30.2292 -5.49914 TIMING: 42943500 CPU: 39472, 0.00932231/step Wall: 39472, 0.00932231/step, 18.273 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42943500 1920.0444 10375.2077 6883.0726 79.5625 -82028.2210 936.9802 0.0000 0.0000 24366.3273 -37467.0264 309.6505 -61833.3537 -37287.1332 309.6929 496.5687 496.5050 349855.5069 10.0535 10.3315 PRESSURE: 42944000 -63.2867 166.023 112.253 166.023 108.915 509.593 112.253 509.593 313.317 GPRESSURE: 42944000 34.3524 -70.0653 80.9308 150.05 99.5598 345.223 102.969 358.937 291.586 PRESSAVG: 42944000 11.4427 16.9275 80.2657 16.9275 38.7736 0.47156 80.2657 0.47156 15.6701 GPRESSAVG: 42944000 12.1009 14.7002 79.8149 16.8299 39.6883 0.297061 79.2851 0.621979 14.9223 TIMING: 42944000 CPU: 39476.6, 0.00928182/step Wall: 39476.6, 0.00928182/step, 18.1924 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42944000 1881.2412 10393.0919 6916.2902 80.4412 -81848.7317 767.8556 0.0000 0.0000 24275.6945 -37534.1170 308.4987 -61809.8115 -37362.0743 308.7143 119.6484 141.8328 348798.2647 21.9621 22.2372 PRESSURE: 42944500 145.08 -115.972 -53.8766 -115.972 54.3931 175.312 -53.8766 175.312 -277.297 GPRESSURE: 42944500 117.015 -197.904 -158.944 4.51432 167.847 219.558 138.682 334.522 -281.123 PRESSAVG: 42944500 -9.95339 27.4587 23.7076 27.4587 13.3835 47.8764 23.7076 47.8764 27.6705 GPRESSAVG: 42944500 -10.4589 27.0537 23.317 27.3972 11.8585 48.9497 22.3404 50.1348 27.684 TIMING: 42944500 CPU: 39481.3, 0.00927292/step Wall: 39481.3, 0.00927291/step, 18.1736 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42944500 1936.4645 10440.2795 6874.1005 87.8331 -81920.3790 736.6697 0.0000 0.0000 24365.8510 -37479.1807 309.6444 -61845.0318 -37298.0142 308.9445 -25.9413 1.2464 348438.5479 10.3669 9.6945 LDB: ============= START OF LOAD BALANCING ============== 39487.4 LDB: ============== END OF LOAD BALANCING =============== 39487.4 LDB: =============== DONE WITH MIGRATION ================ 39487.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39487.8 LDB: Largest compute 1404 load 0.040305 is 12.2% of average load 0.329654 LDB: Average compute 0.011223 is 3.4% of average load 0.329654 LDB: TIME 39487.8 LOAD: AVG 0.329654 MAX 0.350214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39487.8 LOAD: AVG 0.329654 MAX 0.350214 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39487.8 LOAD: AVG 0.329654 MAX 0.347517 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39487.8 LDB: =============== DONE WITH MIGRATION ================ 39487.8 Info: useSync: 1 useProxySync: 0 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 361.067 326.336 125.7 326.336 -274.716 -5.5853 125.7 -5.5853 557.763 GPRESSURE: 42945000 269.666 275.681 135.073 353.337 -214.898 -34.6893 62.2821 -68.7838 603.894 PRESSAVG: 42945000 12.6938 -9.9265 32.8266 -9.9265 -10.5612 52.6264 32.8266 52.6264 13.601 GPRESSAVG: 42945000 11.1479 -8.93407 34.0598 -8.7396 -9.90264 53.0296 31.9901 49.7012 13.0949 TIMING: 42945000 CPU: 39485.9, 0.009336/step Wall: 39485.9, 0.009336/step, 18.296 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42945000 1903.5135 10402.7597 6844.5388 91.3275 -81827.3838 781.2345 0.0000 0.0000 24444.3296 -37359.6801 310.6417 -61804.0098 -37183.8042 308.6389 214.7048 219.5541 350898.8617 5.2445 4.7801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42945000 PRESSURE: 42945500 72.6335 232.832 558.112 232.832 -27.3062 -437.316 558.112 -437.316 802.931 GPRESSURE: 42945500 104.264 280.849 378.764 168.342 147.001 -393.174 536.021 -478.846 700.738 PRESSAVG: 42945500 27.8424 9.40919 37.6322 9.40919 -26.3985 -29.4422 37.6322 -29.4422 -3.86193 GPRESSAVG: 42945500 28.254 8.45246 35.3514 9.03582 -27.071 -27.9729 36.976 -30.755 -2.63852 TIMING: 42945500 CPU: 39490.5, 0.00923551/step Wall: 39490.5, 0.00923551/step, 18.0978 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42945500 1912.1689 10568.1387 6840.1356 87.0210 -81746.1453 743.4782 0.0000 0.0000 24363.3284 -37231.8746 309.6123 -61595.2030 -37050.4841 309.7334 282.7528 317.3342 350504.8645 -0.8060 -0.4852 PRESSURE: 42946000 702.862 -456.084 -100.783 -456.084 117.222 -438.9 -100.783 -438.9 -135.309 GPRESSURE: 42946000 620.758 -602.56 -202.366 -410.703 253.372 -374.964 -42.3476 -533.801 -96.7087 PRESSAVG: 42946000 -19.8886 -5.93407 70.4373 -5.93407 40.2456 18.26 70.4373 18.26 3.27812 GPRESSAVG: 42946000 -22.2252 -6.58189 71.861 -5.55197 38.768 16.6509 70.4352 19.4628 3.17072 TIMING: 42946000 CPU: 39495.2, 0.00925471/step Wall: 39495.2, 0.00925471/step, 18.1341 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42946000 1890.3297 10477.8073 6871.5134 81.6317 -81287.5439 550.2816 0.0000 0.0000 24461.0536 -36954.9266 310.8543 -61415.9802 -36776.3316 310.4645 228.2584 259.1405 350884.2481 7.8784 6.5712 PRESSURE: 42946500 -193.538 -176.929 -478.982 -176.929 604.854 -381.31 -478.982 -381.31 345.606 GPRESSURE: 42946500 -135.714 -30.4803 -486.549 -75.2121 597.887 -412.547 -355.148 -96.5781 390.953 PRESSAVG: 42946500 63.9703 43.3227 56.4423 43.3227 22.7848 28.5539 56.4423 28.5539 -7.85429 GPRESSAVG: 42946500 64.2995 42.9808 57.1988 42.4979 23.3273 28.1425 55.0986 27.7261 -6.88291 TIMING: 42946500 CPU: 39499.8, 0.00919397/step Wall: 39499.8, 0.00919397/step, 18.0138 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42946500 1960.6638 10374.6289 6895.3034 85.6650 -81704.3490 795.1482 0.0000 0.0000 24379.8327 -37213.1071 309.8221 -61592.9398 -37020.4571 310.2287 252.3076 284.3752 349749.6968 26.3002 26.9146 LDB: ============= START OF LOAD BALANCING ============== 39502.2 LDB: ============== END OF LOAD BALANCING =============== 39502.2 LDB: =============== DONE WITH MIGRATION ================ 39502.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39502.6 LDB: Largest compute 3084 load 0.042908 is 13.0% of average load 0.329447 LDB: Average compute 0.011233 is 3.4% of average load 0.329447 LDB: TIME 39502.6 LOAD: AVG 0.329447 MAX 0.352106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39502.6 LOAD: AVG 0.329447 MAX 0.352106 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39502.6 LOAD: AVG 0.329447 MAX 0.347107 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39502.6 LDB: =============== DONE WITH MIGRATION ================ 39502.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42947000 591.338 256.015 352.245 256.015 -654.234 110.666 352.245 110.666 -166.312 GPRESSURE: 42947000 570.65 112.365 370.89 -66.4949 -569.818 186.119 258.509 23.2973 -210.684 PRESSAVG: 42947000 37.2861 -67.2874 70.8826 -67.2874 -22.3065 64.992 70.8826 64.992 1.64403 GPRESSAVG: 42947000 39.1458 -66.9817 72.847 -68.3738 -23.5404 64.3136 69.6653 66.4962 2.73678 TIMING: 42947000 CPU: 39504.4, 0.009286/step Wall: 39504.4, 0.009286/step, 18.1928 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42947000 1915.5742 10426.6280 6881.1274 72.3401 -81580.3821 779.1616 0.0000 0.0000 24284.8431 -37220.7077 308.6149 -61505.5508 -37047.0900 309.7082 -76.4027 -69.9508 350745.9888 5.5412 6.1141 PRESSURE: 42947500 -312.564 -196.812 -139.882 -196.812 308.54 176.433 -139.882 176.433 82.2359 GPRESSURE: 42947500 -50.9973 -139.896 -331.449 -258.549 156.127 150.605 56.0508 -17.383 80.5833 PRESSAVG: 42947500 35.6843 -51.5802 35.269 -51.5802 -33.6832 14.5796 35.269 14.5796 0.287078 GPRESSAVG: 42947500 34.6905 -51.7596 33.7207 -49.8947 -32.4915 14.0954 35.8207 14.632 -1.22962 TIMING: 42947500 CPU: 39509, 0.00926585/step Wall: 39509, 0.00926585/step, 18.1521 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42947500 1903.7786 10475.2796 6879.8665 83.7919 -81617.4669 825.4331 0.0000 0.0000 24502.1956 -36947.1217 311.3771 -61449.3173 -36775.5356 310.9062 26.0705 61.9043 349933.8311 0.7627 0.3231 PRESSURE: 42948000 419.152 -379.851 225.784 -379.851 632.639 114.59 225.784 114.59 318.547 GPRESSURE: 42948000 336.81 -347.853 203.799 -254.006 719.664 140.112 24.6682 -202.075 339.287 PRESSAVG: 42948000 -22.6512 15.8541 23.1794 15.8541 11.8089 -6.31678 23.1794 -6.31678 23.1741 GPRESSAVG: 42948000 -23.7798 14.617 23.3037 15.8703 12.9974 -4.86679 23.8787 -5.7766 24.6163 TIMING: 42948000 CPU: 39513.7, 0.00926937/step Wall: 39513.7, 0.00926937/step, 18.1577 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42948000 1890.1894 10488.5017 6822.2195 87.0906 -81746.8162 858.6833 0.0000 0.0000 24345.4679 -37254.6638 309.3854 -61600.1317 -37081.1017 310.1049 456.7794 465.2538 349559.7248 4.1106 4.6113 LDB: ============= START OF LOAD BALANCING ============== 39517.1 LDB: ============== END OF LOAD BALANCING =============== 39517.1 LDB: =============== DONE WITH MIGRATION ================ 39517.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39517.4 LDB: Largest compute 1084 load 0.040274 is 12.2% of average load 0.329600 LDB: Average compute 0.011240 is 3.4% of average load 0.329600 LDB: TIME 39517.4 LOAD: AVG 0.3296 MAX 0.354551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39517.4 LOAD: AVG 0.3296 MAX 0.354551 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39517.4 LOAD: AVG 0.3296 MAX 0.347284 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39517.4 LDB: =============== DONE WITH MIGRATION ================ 39517.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42948500 -6.59515 -267.183 -164.79 -267.183 174.23 175.319 -164.79 175.319 -700.649 GPRESSURE: 42948500 39.7203 -72.9178 -125.69 -358.163 131.438 211.575 -367.722 326.25 -701.109 PRESSAVG: 42948500 -52.3679 4.78287 19.544 4.78287 37.5317 32.0191 19.544 32.0191 -8.11391 GPRESSAVG: 42948500 -50.1224 5.27775 18.5677 2.31166 36.5655 32.4041 19.1162 34.362 -6.59553 TIMING: 42948500 CPU: 39518.3, 0.00928867/step Wall: 39518.3, 0.00928867/step, 18.1942 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42948500 1927.7038 10384.2651 6885.1910 95.1468 -81100.8801 522.9754 0.0000 0.0000 24530.6345 -36754.9635 311.7385 -61285.5980 -36580.7993 309.3705 -177.6714 -176.6500 350638.2703 -7.6500 -6.7175 PRESSURE: 42949000 -703.13 14.939 -201.775 14.939 78.2685 -208.128 -201.775 -208.128 -297.916 GPRESSURE: 42949000 -516.484 -102.547 -265.981 45.5697 15.269 -138.854 -310.527 37.81 -352.247 PRESSAVG: 42949000 -8.76696 54.2324 11.4211 54.2324 13.4066 -5.69 11.4211 -5.69 8.84481 GPRESSAVG: 42949000 -9.42264 53.4142 11.8962 55.2509 13.1169 -5.75739 8.8481 -6.75071 6.82366 TIMING: 42949000 CPU: 39522.9, 0.00923584/step Wall: 39522.9, 0.00923584/step, 18.0894 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42949000 1997.6683 10415.8171 6862.0460 90.6944 -81301.4930 383.1150 0.0000 0.0000 24603.8040 -36948.3482 312.6683 -61552.1522 -36768.5966 310.7373 -307.5925 -284.4874 350657.0004 4.4948 3.5060 PRESSURE: 42949500 378.998 71.9343 -168.338 71.9343 178.235 -18.5433 -168.338 -18.5433 238.889 GPRESSURE: 42949500 419.266 -7.14398 -158.529 43.1078 339.7 -101.129 -53.7878 71.2889 89.8744 PRESSAVG: 42949500 -15.3327 9.07837 38.865 9.07837 -6.44638 1.15235 38.865 1.15235 17.1582 GPRESSAVG: 42949500 -14.3175 10.0892 39.7493 7.22493 -8.58865 2.2899 38.594 2.06229 17.1821 TIMING: 42949500 CPU: 39527.6, 0.00930848/step Wall: 39527.6, 0.00930848/step, 18.2304 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42949500 1923.6576 10337.9132 6877.5560 97.6588 -81143.8278 702.0386 0.0000 0.0000 24437.4988 -36767.5047 310.5549 -61205.0035 -36587.6419 311.4746 265.3738 282.9469 351123.1406 -1.5403 -1.9080 LDB: ============= START OF LOAD BALANCING ============== 39531.9 LDB: ============== END OF LOAD BALANCING =============== 39531.9 LDB: =============== DONE WITH MIGRATION ================ 39531.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39532.3 LDB: Largest compute 166 load 0.042572 is 13.0% of average load 0.328175 LDB: Average compute 0.011215 is 3.4% of average load 0.328175 LDB: TIME 39532.3 LOAD: AVG 0.328175 MAX 0.3526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39532.3 LOAD: AVG 0.328175 MAX 0.3526 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39532.3 LOAD: AVG 0.328175 MAX 0.345703 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39532.3 LDB: =============== DONE WITH MIGRATION ================ 39532.3 Info: useSync: 1 useProxySync: 0 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 -81.7922 -76.7862 -376.141 -76.7862 -196.142 -134.288 -376.141 -134.288 -76.8764 GPRESSURE: 42950000 -167.198 -145.737 -353.885 -266.002 -213.289 -80.8627 -262.096 51.135 33.4966 PRESSAVG: 42950000 -4.52005 -66.6805 -17.678 -66.6805 -30.4036 -25.4085 -17.678 -25.4085 -3.76358 GPRESSAVG: 42950000 -6.07195 -65.1031 -17.1868 -67.0472 -30.5278 -26.2443 -16.5572 -26.0566 -1.36015 TIMING: 42950000 CPU: 39532.3, 0.00934851/step Wall: 39532.3, 0.00934851/step, 18.3075 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42950000 1873.2597 10455.3935 6880.3992 102.7388 -81398.6334 725.3203 0.0000 0.0000 24159.4570 -37202.0649 307.0215 -61361.5219 -37025.4204 310.4418 -118.2701 -115.6635 352473.4379 -12.8958 -12.6533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42950000 PRESSURE: 42950500 99.9936 -318.842 -231.703 -318.842 -50.2773 -22.6584 -231.703 -22.6584 88.9934 GPRESSURE: 42950500 302.073 -251.417 -308.37 -335.534 -137.977 -116.941 -42.5932 -15.7573 -14.2105 PRESSAVG: 42950500 4.53558 10.5621 -15.8101 10.5621 -43.4808 11.7093 -15.8101 11.7093 26.4169 GPRESSAVG: 42950500 5.34034 6.92503 -17.0215 10.562 -44.1845 11.4917 -12.9191 11.7082 26.0695 TIMING: 42950500 CPU: 39536.9, 0.00926675/step Wall: 39536.9, 0.00926675/step, 18.1461 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42950500 1905.0226 10407.9694 6805.5523 80.2887 -81433.5850 599.2706 0.0000 0.0000 24199.9643 -37435.5171 307.5363 -61635.4814 -37262.2049 308.1042 46.2366 49.9620 349639.1307 -4.1761 -4.2582 PRESSURE: 42951000 -306.379 76.9165 122.709 76.9165 29.4062 -494.606 122.709 -494.606 -293.19 GPRESSURE: 42951000 -349.018 51.0943 -1.0303 194.833 78.7932 -506.868 95.3234 -336.851 -251.771 PRESSAVG: 42951000 -3.2271 53.6609 50.6552 53.6609 37.262 -17.47 50.6552 -17.47 6.36061 GPRESSAVG: 42951000 -2.46331 55.2521 52.5393 54.3644 36.3152 -19.0739 47.6916 -19.5251 6.65864 TIMING: 42951000 CPU: 39541.5, 0.00925634/step Wall: 39541.5, 0.00925634/step, 18.1244 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42951000 1878.1569 10454.6775 6905.8395 93.3117 -81187.3702 520.2720 0.0000 0.0000 24398.9126 -36936.2000 310.0646 -61335.1126 -36758.9916 309.3585 -190.0544 -173.9987 349935.5970 13.4652 13.5035 LDB: ============= START OF LOAD BALANCING ============== 39546.8 LDB: ============== END OF LOAD BALANCING =============== 39546.8 LDB: =============== DONE WITH MIGRATION ================ 39546.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39547.2 LDB: Largest compute 3084 load 0.041595 is 12.6% of average load 0.330332 LDB: Average compute 0.011229 is 3.4% of average load 0.330332 LDB: TIME 39547.2 LOAD: AVG 0.330332 MAX 0.352682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39547.2 LOAD: AVG 0.330332 MAX 0.352682 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39547.2 LOAD: AVG 0.330332 MAX 0.348213 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39547.2 LDB: =============== DONE WITH MIGRATION ================ 39547.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42951500 -230.71 -127.504 70.146 -127.504 281.294 67.7874 70.146 67.7874 257.041 GPRESSURE: 42951500 -267.298 -128.432 201.824 -149.325 230.336 107.53 -52.9449 -184.673 389.3 PRESSAVG: 42951500 4.7725 5.88946 20.0405 5.88946 -12.834 -43.8582 20.0405 -43.8582 45.6085 GPRESSAVG: 42951500 5.29855 4.56792 19.9749 5.35536 -13.1203 -44.0553 19.6089 -41.756 45.1473 TIMING: 42951500 CPU: 39546.2, 0.00930854/step Wall: 39546.2, 0.00930854/step, 18.2253 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42951500 1929.0366 10591.7904 6874.8786 87.8439 -81327.9008 491.2897 0.0000 0.0000 24396.8938 -36956.1679 310.0389 -61353.0616 -36781.0002 311.1323 102.5419 117.4462 350669.7461 12.5157 12.4419 PRESSURE: 42952000 -27.5736 -269.914 -362.171 -269.914 -341.493 -108.837 -362.171 -108.837 -104.758 GPRESSURE: 42952000 -46.3958 -264.957 -450.071 -272.727 -227.208 -155.871 -246.81 -305.498 -86.2865 PRESSAVG: 42952000 -19.601 -9.56696 23.7032 -9.56696 -21.5824 -6.57237 23.7032 -6.57237 -10.4479 GPRESSAVG: 42952000 -17.8242 -8.60306 23.3801 -10.2405 -21.5638 -6.90169 24.4488 -7.03583 -10.5313 TIMING: 42952000 CPU: 39550.8, 0.00932169/step Wall: 39550.8, 0.00932169/step, 18.2498 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42952000 1950.1132 10554.1590 6906.3322 86.0137 -81535.2157 646.3581 0.0000 0.0000 24448.9806 -36943.2588 310.7008 -61392.2394 -36761.8999 310.4855 -157.9414 -119.9635 349713.0404 -17.2104 -16.6398 PRESSURE: 42952500 -138.972 97.688 -478.436 97.688 -11.8269 -185.093 -478.436 -185.093 333.962 GPRESSURE: 42952500 -18.1767 147.936 -281.146 108.772 -75.4624 -160.443 -182.305 -140.63 319.425 PRESSAVG: 42952500 -19.9083 17.4278 -10.5092 17.4278 20.2106 1.9297 -10.5092 1.9297 -20.8615 GPRESSAVG: 42952500 -20.5187 18.4635 -10.8124 15.9412 17.4069 3.43185 -13.8536 1.62072 -22.185 TIMING: 42952500 CPU: 39555.5, 0.00927665/step Wall: 39555.5, 0.00927665/step, 18.1603 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42952500 1893.3363 10560.2409 6917.2296 86.3879 -81353.0344 579.4005 0.0000 0.0000 24343.1735 -36973.2656 309.3562 -61316.4391 -36805.8261 311.6194 61.0543 75.2618 351294.3143 -6.8531 -8.4323 LDB: ============= START OF LOAD BALANCING ============== 39561.6 LDB: ============== END OF LOAD BALANCING =============== 39561.6 LDB: =============== DONE WITH MIGRATION ================ 39561.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39562 LDB: Largest compute 798 load 0.041348 is 12.6% of average load 0.328842 LDB: Average compute 0.011214 is 3.4% of average load 0.328842 LDB: TIME 39562 LOAD: AVG 0.328842 MAX 0.360172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39562 LOAD: AVG 0.328842 MAX 0.360172 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39562 LOAD: AVG 0.328842 MAX 0.346628 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39562 LDB: =============== DONE WITH MIGRATION ================ 39562 Info: useSync: 1 useProxySync: 0 PRESSURE: 42953000 284.445 44.8755 -310.698 44.8755 238.229 143.63 -310.698 143.63 622.431 GPRESSURE: 42953000 308.133 163.951 -76.2555 184.241 504.518 279.365 -321.555 334.772 445.15 PRESSAVG: 42953000 -30.591 26.309 -4.67936 26.309 -21.5461 -61.9124 -4.67936 -61.9124 9.87596 GPRESSAVG: 42953000 -32.1793 26.4077 -5.30174 27.032 -20.1532 -64.3866 -6.10097 -60.7166 10.1615 TIMING: 42953000 CPU: 39560.1, 0.00927428/step Wall: 39560.1, 0.00927428/step, 18.1544 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42953000 1870.6029 10466.4472 6918.3982 99.9226 -81415.2425 732.4888 0.0000 0.0000 24147.7323 -37179.6504 306.8725 -61327.3827 -37000.9256 309.3377 381.7014 419.2667 349995.3023 -14.0871 -14.0570 PRESSURE: 42953500 -466.411 98.2434 230.278 98.2434 -77.5152 -258.128 230.278 -258.128 341.295 GPRESSURE: 42953500 -498.534 -4.33513 175.948 5.68696 -91.8982 -248.21 240.431 -97.0599 427.954 PRESSAVG: 42953500 -0.924949 6.96832 33.9382 6.96832 -30.4644 16.3198 33.9382 16.3198 -8.7354 GPRESSAVG: 42953500 -0.117486 5.41384 32.9278 4.9049 -30.313 15.7172 34.8526 16.7714 -8.40531 TIMING: 42953500 CPU: 39564.7, 0.00919943/step Wall: 39564.7, 0.00919943/step, 18.0066 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42953500 1895.7499 10588.1711 6938.8066 98.6657 -81325.1556 597.9992 0.0000 0.0000 24451.8964 -36753.8668 310.7379 -61205.7632 -36583.2290 310.3743 -67.5438 -54.1593 352006.3084 -13.3749 -12.9453 PRESSURE: 42954000 -156.64 -307.517 -166.656 -307.517 256.383 -444.625 -166.656 -444.625 174.386 GPRESSURE: 42954000 -36.348 -193.295 61.2687 -213.885 284.63 -304.61 -294.353 -393.851 131.869 PRESSAVG: 42954000 52.776 11.3609 38.5608 11.3609 -47.4791 -15.3949 38.5608 -15.3949 9.19168 GPRESSAVG: 42954000 50.0717 10.3993 39.078 11.6209 -47.0847 -13.7178 38.8151 -15.4311 8.14138 TIMING: 42954000 CPU: 39569.3, 0.00920392/step Wall: 39569.3, 0.00920392/step, 18.0141 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42954000 1908.5370 10388.2707 6876.6375 81.2288 -81549.4773 797.0019 0.0000 0.0000 24467.2614 -37030.5399 310.9331 -61497.8013 -36852.7188 310.8027 91.3761 126.7171 350529.5681 4.8295 3.7095 PRESSURE: 42954500 -41.7484 -327.658 192.402 -327.658 41.3572 92.2071 192.402 92.2071 -379.701 GPRESSURE: 42954500 16.3635 -204.279 152.693 -254.177 -72.4655 98.0403 198.741 113.414 -260.273 PRESSAVG: 42954500 -18.423 28.8327 -32.6657 28.8327 4.11885 29.1266 -32.6657 29.1266 -4.87881 GPRESSAVG: 42954500 -17.9704 29.0969 -33.4812 29.0312 4.66883 27.6661 -31.9866 28.9631 -3.31888 TIMING: 42954500 CPU: 39573.9, 0.00923931/step Wall: 39573.9, 0.00923931/step, 18.0821 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42954500 1903.3349 10449.0817 6933.0177 92.8273 -81511.6841 606.6869 0.0000 0.0000 24386.1793 -37140.5563 309.9027 -61526.7357 -36964.4624 310.1775 -126.6974 -105.4583 350554.0425 -6.3943 -5.5402 LDB: ============= START OF LOAD BALANCING ============== 39576.4 LDB: ============== END OF LOAD BALANCING =============== 39576.4 LDB: =============== DONE WITH MIGRATION ================ 39576.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39576.8 LDB: Largest compute 3083 load 0.044863 is 13.7% of average load 0.328562 LDB: Average compute 0.011229 is 3.4% of average load 0.328562 LDB: TIME 39576.8 LOAD: AVG 0.328562 MAX 0.352156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39576.8 LOAD: AVG 0.328562 MAX 0.352156 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39576.8 LOAD: AVG 0.328562 MAX 0.345788 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39576.8 LDB: =============== DONE WITH MIGRATION ================ 39576.8 Info: useSync: 1 useProxySync: 0 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 -266.534 221.407 -168.334 221.407 -277.876 86.7952 -168.334 86.7952 -38.7719 GPRESSURE: 42955000 -277.991 110.118 -284.879 110.858 -208.888 0.61918 -166.742 42.856 25.8388 PRESSAVG: 42955000 -47.2325 -6.2132 -66.9484 -6.2132 32.9333 99.065 -66.9484 99.065 -10.6635 GPRESSAVG: 42955000 -47.2817 -5.22363 -67.3587 -6.6392 32.609 98.1757 -67.9828 99.1683 -9.96683 TIMING: 42955000 CPU: 39578.6, 0.00926684/step Wall: 39578.6, 0.00926684/step, 18.1347 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42955000 1946.5347 10461.5281 6902.6127 91.1726 -81259.7092 586.4725 0.0000 0.0000 24232.9386 -37038.4500 307.9553 -61271.3885 -36864.9039 310.3424 -194.3940 -153.6798 353160.7235 -8.3209 -8.2132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42955000 PRESSURE: 42955500 41.4121 78.5547 448.58 78.5547 50.8695 9.09668 448.58 9.09668 278.98 GPRESSURE: 42955500 174.468 73.1356 479.917 36.7472 -40.9761 -102.369 432.424 28.1927 229.477 PRESSAVG: 42955500 -39.4623 -8.82236 -27.6487 -8.82236 15.0904 -11.893 -27.6487 -11.893 13.5622 GPRESSAVG: 42955500 -39.0278 -9.20936 -27.1674 -9.15606 14.2469 -14.0821 -27.1027 -10.8552 12.669 TIMING: 42955500 CPU: 39583.2, 0.00920596/step Wall: 39583.2, 0.00920596/step, 18.0143 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42955500 1906.0540 10474.7715 6891.7094 88.3408 -81566.1618 812.1087 0.0000 0.0000 24282.5489 -37110.6283 308.5858 -61393.1773 -36931.9954 309.8501 123.7538 120.9896 351750.9536 -3.6032 -4.0373 PRESSURE: 42956000 -402.653 -313.018 -372.277 -313.018 23.361 -340.399 -372.277 -340.399 436.465 GPRESSURE: 42956000 -265.768 -220.245 -258.343 -300.893 -71.8715 -444.472 -248.36 -348.54 491.391 PRESSAVG: 42956000 -49.7204 -14.2293 29.8709 -14.2293 47.6988 7.43588 29.8709 7.43588 4.13813 GPRESSAVG: 42956000 -50.4285 -14.5057 29.8458 -15.5484 48.4714 8.4509 29.1804 4.97665 4.18827 TIMING: 42956000 CPU: 39587.8, 0.00922366/step Wall: 39587.8, 0.00922366/step, 18.0476 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42956000 1921.3414 10449.7941 6876.5195 87.9811 -81045.5311 402.0489 0.0000 0.0000 24333.6230 -36974.2230 309.2348 -61307.8460 -36791.1675 309.0819 19.0577 51.2506 351979.2649 0.7055 0.7437 LDB: ============= START OF LOAD BALANCING ============== 39591.2 LDB: ============== END OF LOAD BALANCING =============== 39591.2 LDB: =============== DONE WITH MIGRATION ================ 39591.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39591.5 LDB: Largest compute 898 load 0.041138 is 12.6% of average load 0.327707 LDB: Average compute 0.011163 is 3.4% of average load 0.327707 LDB: TIME 39591.5 LOAD: AVG 0.327707 MAX 0.352867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39591.5 LOAD: AVG 0.327707 MAX 0.352867 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39591.5 LOAD: AVG 0.327707 MAX 0.345078 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39591.6 LDB: =============== DONE WITH MIGRATION ================ 39591.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42956500 587.222 315.423 -171.209 315.423 -465.928 -113.429 -171.209 -113.429 -94.6694 GPRESSURE: 42956500 604.903 258.09 -212.469 403.402 -532.048 -33.2807 -211.709 6.73872 32.0352 PRESSAVG: 42956500 -21.3553 37.824 -40.057 37.824 -23.51 6.15886 -40.057 6.15886 6.86756 GPRESSAVG: 42956500 -22.3187 38.2747 -41.3238 39.8033 -24.359 5.01749 -39.3854 9.23365 7.15565 TIMING: 42956500 CPU: 39592.4, 0.00922428/step Wall: 39592.4, 0.00922428/step, 18.0476 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42956500 1915.9802 10497.2764 6888.2752 100.0628 -81246.6338 606.8501 0.0000 0.0000 24376.1677 -36862.0215 309.7755 -61238.1892 -36677.2384 311.1792 8.8747 34.9634 351020.2049 -12.6659 -13.1740 PRESSURE: 42957000 -268.333 -122.701 -242.287 -122.701 39.7226 32.9572 -242.287 32.9572 157.076 GPRESSURE: 42957000 -249.06 -129.688 -184.843 -179.301 -6.23544 44.1705 -330.992 318.672 221.047 PRESSAVG: 42957000 -10.0902 34.7415 -9.1834 34.7415 60.159 35.9635 -9.1834 35.9635 -14.2747 GPRESSAVG: 42957000 -9.16795 32.7093 -9.02423 32.0485 61.407 37.044 -9.2102 36.499 -13.9536 TIMING: 42957000 CPU: 39597, 0.00918637/step Wall: 39597, 0.00918637/step, 17.9721 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42957000 1885.7454 10462.7568 6946.0728 92.4679 -81196.4870 726.1132 0.0000 0.0000 24136.4354 -36946.8955 306.7290 -61083.3308 -36777.7237 310.5036 -23.8448 -11.4162 351435.8318 11.9313 12.7618 PRESSURE: 42957500 -152.624 16.7062 -318.958 16.7062 152.699 228.933 -318.958 228.933 -363.103 GPRESSURE: 42957500 102.856 19.9662 -166.196 3.89395 80.9599 199.596 -171.734 312.05 -454.039 PRESSAVG: 42957500 -50.7875 22.5497 -5.09681 22.5497 62.2355 39.4559 -5.09681 39.4559 -11.174 GPRESSAVG: 42957500 -51.2939 24.3363 -5.38241 21.859 64.2791 39.86 -5.45747 39.8124 -12.6293 TIMING: 42957500 CPU: 39601.6, 0.00922815/step Wall: 39601.6, 0.00922815/step, 18.0526 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42957500 1897.1271 10461.7431 6940.0023 83.5550 -81079.5804 455.9978 0.0000 0.0000 24221.4375 -37019.7175 307.8092 -61241.1550 -36837.8402 310.4133 -121.0090 -90.0746 351094.3509 0.0913 0.1186 LDB: ============= START OF LOAD BALANCING ============== 39605.9 LDB: ============== END OF LOAD BALANCING =============== 39605.9 LDB: =============== DONE WITH MIGRATION ================ 39605.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39606.3 LDB: Largest compute 798 load 0.044304 is 13.5% of average load 0.329101 LDB: Average compute 0.011213 is 3.4% of average load 0.329101 LDB: TIME 39606.3 LOAD: AVG 0.329101 MAX 0.358046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39606.3 LOAD: AVG 0.329101 MAX 0.358046 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39606.3 LOAD: AVG 0.329101 MAX 0.346694 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39606.3 LDB: =============== DONE WITH MIGRATION ================ 39606.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42958000 -436.623 3.54065 -388.301 3.54065 -74.3121 42.1017 -388.301 42.1017 -681.457 GPRESSURE: 42958000 -463.519 -33.8137 -490.414 32.3186 79.4781 116.104 -279.115 191.14 -741.601 PRESSAVG: 42958000 9.67362 -12.9489 4.3357 -12.9489 32.605 22.5757 4.3357 22.5757 18.2556 GPRESSAVG: 42958000 10.4326 -14.7851 4.20827 -12.5464 34.2716 24.0329 4.49996 20.7746 18.0221 TIMING: 42958000 CPU: 39606.3, 0.00930564/step Wall: 39606.3, 0.00930564/step, 18.2029 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42958000 1828.8055 10436.0903 6857.0278 84.0740 -81013.6223 382.1745 0.0000 0.0000 24484.7987 -36940.6515 311.1560 -61425.4501 -36763.0806 310.2321 -397.4638 -375.2140 351877.8285 20.1781 20.9088 PRESSURE: 42958500 189.545 31.6748 14.8062 31.6748 -60.3187 -280.55 14.8062 -280.55 -341.752 GPRESSURE: 42958500 184.148 -0.681789 -135.248 -73.7901 35.5697 -238.107 60.1435 -197.741 -346.556 PRESSAVG: 42958500 -1.19983 60.2229 4.32126 60.2229 -24.1429 -15.9885 4.32126 -15.9885 -1.42964 GPRESSAVG: 42958500 -1.91824 57.1263 3.61754 59.2028 -24.3275 -16.9963 2.32133 -16.0998 -1.75735 TIMING: 42958500 CPU: 39610.9, 0.00929267/step Wall: 39610.9, 0.00929267/step, 18.1762 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42958500 1940.9307 10383.4540 6871.4349 78.4854 -81361.8273 704.4121 0.0000 0.0000 24468.6345 -36914.4757 310.9506 -61383.1102 -36736.3748 310.2247 -70.8417 -42.2795 350794.7317 -8.9241 -9.3344 PRESSURE: 42959000 -1077.9 365.192 86.0652 365.192 -1016.64 329.94 86.0652 329.94 -124 GPRESSURE: 42959000 -1025.59 489.335 223.024 185.809 -1064.19 471.781 48.4326 188.176 -184.324 PRESSAVG: 42959000 28.8351 46.7164 -57.8303 46.7164 25.4139 -57.108 -57.8303 -57.108 -12.3825 GPRESSAVG: 42959000 28.2 49.3469 -58.3094 46.7116 26.3609 -56.6024 -56.9736 -58.6847 -11.5909 TIMING: 42959000 CPU: 39615.5, 0.00925643/step Wall: 39615.5, 0.00925643/step, 18.104 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42959000 1911.9638 10428.4966 6849.0288 98.4126 -81152.1424 531.2580 0.0000 0.0000 24339.7080 -36993.2746 309.3122 -61332.9826 -36818.3627 310.4060 -739.5113 -758.0351 350922.9494 13.9555 14.3233 LDB: ============= START OF LOAD BALANCING ============== 39620.8 LDB: ============== END OF LOAD BALANCING =============== 39620.8 LDB: =============== DONE WITH MIGRATION ================ 39620.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39621.1 LDB: Largest compute 3083 load 0.042357 is 12.9% of average load 0.328342 LDB: Average compute 0.011217 is 3.4% of average load 0.328342 LDB: TIME 39621.1 LOAD: AVG 0.328342 MAX 0.351515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39621.1 LOAD: AVG 0.328342 MAX 0.351515 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39621.1 LOAD: AVG 0.328342 MAX 0.345823 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39621.1 LDB: =============== DONE WITH MIGRATION ================ 39621.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42959500 -16.162 73.1112 -192.89 73.1112 -244.627 -477.965 -192.89 -477.965 -263.072 GPRESSURE: 42959500 -169.742 -52.0074 -236.412 -140.382 -277.141 -472.835 -394.546 -487.878 -35.1624 PRESSAVG: 42959500 -43.1266 83.0444 -10.1711 83.0444 24.849 -64.6364 -10.1711 -64.6364 -9.46715 GPRESSAVG: 42959500 -43.9022 82.7383 -9.64264 83.7515 24.5116 -64.6915 -8.86304 -64.6477 -8.96952 TIMING: 42959500 CPU: 39620.2, 0.00923303/step Wall: 39620.2, 0.00923303/step, 18.057 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42959500 1933.4185 10558.7107 6887.1268 85.3383 -81246.6552 470.2245 0.0000 0.0000 24531.6602 -36780.1761 311.7515 -61311.8363 -36599.3367 310.3360 -174.6205 -160.6820 350320.1374 -9.2482 -9.4534 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 90.7278 -38.9418 102.478 -38.9418 -448.09 239.379 102.478 239.379 391.907 GPRESSURE: 42960000 71.9429 -81.2768 147.593 -61.4201 -392.406 162.124 -146.841 66.068 383.144 PRESSAVG: 42960000 -68.1065 59.4401 -6.96919 59.4401 75.9464 -51.4863 -6.96919 -51.4863 -6.91412 GPRESSAVG: 42960000 -67.5793 62.2232 -8.14045 58.1974 74.9949 -50.3198 -6.58476 -51.8084 -6.4663 TIMING: 42960000 CPU: 39624.8, 0.00925534/step Wall: 39624.8, 0.00925534/step, 18.0993 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42960000 1931.1277 10481.7624 6894.2679 81.4180 -81211.1929 564.6338 0.0000 0.0000 24400.6338 -36857.3492 310.0864 -61257.9831 -36685.1993 311.7804 11.5148 20.8934 351294.6956 0.3086 0.3164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42960000 PRESSURE: 42960500 -248.603 155.652 152.612 155.652 -9.12327 100.249 152.612 100.249 100.886 GPRESSURE: 42960500 -265.902 65.405 -14.3398 363.346 65.4224 228.824 235.504 150.656 35.6771 PRESSAVG: 42960500 20.5977 80.7919 26.4562 80.7919 5.15891 34.5135 26.4562 34.5135 8.08755 GPRESSAVG: 42960500 19.4286 78.5161 27.6471 81.1985 4.33809 33.5441 27.6891 34.2538 6.95631 TIMING: 42960500 CPU: 39629.4, 0.00929387/step Wall: 39629.4, 0.00929387/step, 18.1734 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42960500 1906.8097 10480.4894 6930.0678 94.6660 -81486.1965 533.4894 0.0000 0.0000 24544.2238 -36996.4504 311.9112 -61540.6742 -36817.5674 310.9847 -52.2800 -54.9340 349246.0940 11.2814 10.2410 LDB: ============= START OF LOAD BALANCING ============== 39635.6 LDB: ============== END OF LOAD BALANCING =============== 39635.6 LDB: =============== DONE WITH MIGRATION ================ 39635.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39636 LDB: Largest compute 3083 load 0.041153 is 12.5% of average load 0.329371 LDB: Average compute 0.011224 is 3.4% of average load 0.329371 LDB: TIME 39636 LOAD: AVG 0.329371 MAX 0.357916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39636 LOAD: AVG 0.329371 MAX 0.357916 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39636 LOAD: AVG 0.329371 MAX 0.346644 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39636 LDB: =============== DONE WITH MIGRATION ================ 39636 Info: useSync: 1 useProxySync: 0 PRESSURE: 42961000 -122.763 79.0256 -241.485 79.0256 -335.932 -65.7945 -241.485 -65.7945 -3.47678 GPRESSURE: 42961000 -190.483 -171.506 -102.717 188.333 -232.332 -243.324 -217.266 -176.083 35.5722 PRESSAVG: 42961000 -95.3529 77.6068 26.1149 77.6068 86.7218 20.4089 26.1149 20.4089 -16.563 GPRESSAVG: 42961000 -92.7749 76.1732 27.2371 77.0207 86.8646 22.9186 24.133 18.6902 -16.9829 TIMING: 42961000 CPU: 39634.1, 0.00925107/step Wall: 39634.1, 0.00925107/step, 18.0884 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42961000 1933.3981 10408.4302 6888.9816 84.2768 -81452.0951 675.4483 0.0000 0.0000 24491.3959 -36970.1642 311.2398 -61461.5601 -36793.7272 310.9847 -154.0571 -129.0807 351647.8339 -8.3981 -7.6310 PRESSURE: 42961500 -413.42 -92.5195 191.719 -92.5195 -677.918 -56.6271 191.719 -56.6271 160.425 GPRESSURE: 42961500 -513.783 -20.2408 161.754 -18.8598 -531.719 104.606 174.731 -184.895 116.387 PRESSAVG: 42961500 -21.3995 83.6074 -33.652 83.6074 48.33 34.6692 -33.652 34.6692 4.4931 GPRESSAVG: 42961500 -22.2099 82.2743 -32.441 83.0611 47.4392 34.9159 -33.7978 34.8398 4.26054 TIMING: 42961500 CPU: 39638.7, 0.00923738/step Wall: 39638.7, 0.00923738/step, 18.0604 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42961500 1934.0999 10318.0104 6866.1178 93.2904 -81183.8378 409.2128 0.0000 0.0000 24182.5189 -37380.5876 307.3146 -61563.1065 -37207.1257 309.7845 -310.3046 -309.7050 351009.7920 10.4745 9.8299 PRESSURE: 42962000 87.7728 162.803 16.1613 162.803 396.735 151.483 16.1613 151.483 -2.05268 GPRESSURE: 42962000 163.522 289.167 25.9039 -73.9681 337.466 273.359 -134.938 23.8404 76.1448 PRESSAVG: 42962000 -11.1483 71.8471 -51.9772 71.8471 -17.4074 2.24571 -51.9772 2.24571 -3.23896 GPRESSAVG: 42962000 -10.9609 73.2568 -53.6778 73.7314 -17.494 3.21159 -50.5228 3.18903 -3.59699 TIMING: 42962000 CPU: 39643.3, 0.00929161/step Wall: 39643.3, 0.00929161/step, 18.1651 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42962000 1903.0482 10361.3645 6902.7835 88.7570 -81299.4663 732.1095 0.0000 0.0000 24284.4579 -37026.9457 308.6101 -61311.4036 -36852.6069 309.2353 160.8185 192.3777 351941.7659 -10.5982 -10.6839 PRESSURE: 42962500 -46.3307 -140.072 -300.52 -140.072 397.522 -355.921 -300.52 -355.921 -173.819 GPRESSURE: 42962500 -128.874 -104.467 -217.159 25.8158 383.199 -298.75 -287.075 -170.638 -103.867 PRESSAVG: 42962500 -55.6278 48.7243 -19.3548 48.7243 14.9674 -29.5313 -19.3548 -29.5313 -1.59095 GPRESSAVG: 42962500 -56.9024 48.3518 -19.6117 49.5468 15.9251 -29.6741 -20.0557 -29.9205 -0.191645 TIMING: 42962500 CPU: 39647.9, 0.00922902/step Wall: 39647.9, 0.00922902/step, 18.0414 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42962500 1936.9997 10393.3332 6904.8466 89.0990 -81567.7759 857.4735 0.0000 0.0000 24577.4911 -36808.5328 312.3340 -61386.0239 -36625.5674 310.4085 59.1240 50.1525 351991.2981 -14.0838 -13.7230 LDB: ============= START OF LOAD BALANCING ============== 39650.4 LDB: ============== END OF LOAD BALANCING =============== 39650.4 LDB: =============== DONE WITH MIGRATION ================ 39650.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39650.8 LDB: Largest compute 3084 load 0.045013 is 13.7% of average load 0.328143 LDB: Average compute 0.011181 is 3.4% of average load 0.328143 LDB: TIME 39650.8 LOAD: AVG 0.328143 MAX 0.354743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39650.8 LOAD: AVG 0.328143 MAX 0.354743 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39650.8 LOAD: AVG 0.328143 MAX 0.345936 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39650.8 LDB: =============== DONE WITH MIGRATION ================ 39650.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42963000 -235.35 147.194 -183.795 147.194 386.801 -402.28 -183.795 -402.28 197.581 GPRESSURE: 42963000 -217.534 6.77497 -100.116 -23.6461 379.599 -334.121 -254.596 -126.816 294.466 PRESSAVG: 42963000 49.3622 95.4153 29.6144 95.4153 -28.52 42.6975 29.6144 42.6975 46.8275 GPRESSAVG: 42963000 50.8073 96.2742 29.3416 91.0963 -30.2948 40.2618 28.8885 43.4898 47.2216 TIMING: 42963000 CPU: 39652.6, 0.00922828/step Wall: 39652.6, 0.00922828/step, 18.0387 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42963000 1867.1609 10443.6156 6948.6817 90.5669 -81226.8447 693.2640 0.0000 0.0000 24328.5316 -36855.0239 309.1701 -61183.5556 -36682.7860 310.5177 116.3440 152.1770 352152.7744 22.5566 22.5780 PRESSURE: 42963500 -64.0744 -81.1932 281.813 -81.1932 -295.143 210.618 281.813 210.618 -517.048 GPRESSURE: 42963500 28.0735 -121.563 312.167 -27.448 -324.403 218.005 154.965 161.381 -503.007 PRESSAVG: 42963500 116.67 55.0198 78.7673 55.0198 -47.9379 -4.08862 78.7673 -4.08862 26.7018 GPRESSAVG: 42963500 117.082 53.0045 79.8554 55.6345 -46.109 -3.87701 76.9908 -6.6182 24.2783 TIMING: 42963500 CPU: 39657.2, 0.00922806/step Wall: 39657.2, 0.00922806/step, 18.037 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42963500 1955.8913 10379.0266 6900.2689 101.1857 -81372.0862 693.3157 0.0000 0.0000 24334.5420 -37007.8559 309.2465 -61342.3979 -36831.9441 311.4689 -292.0887 -266.4456 352139.4089 31.8112 31.7505 PRESSURE: 42964000 -309.007 102.325 75.8545 102.325 -253.596 -113.276 75.8545 -113.276 266.172 GPRESSURE: 42964000 -239.678 68.139 -4.08756 18.6705 -138.348 -97.7361 26.3567 -58.7947 187.33 PRESSAVG: 42964000 -24.9166 7.49888 39.2136 7.49888 -79.9667 -26.4082 39.2136 -26.4082 -29.3289 GPRESSAVG: 42964000 -26.9398 7.11482 38.9618 8.20942 -79.7913 -22.941 39.3888 -27.6545 -27.3841 TIMING: 42964000 CPU: 39661.8, 0.00934712/step Wall: 39661.8, 0.00934712/step, 18.2684 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42964000 1877.9850 10486.4846 6851.8862 82.0813 -81149.3313 570.6141 0.0000 0.0000 24473.4580 -36806.8222 311.0119 -61280.2802 -36624.4570 310.8404 -98.8103 -63.5653 353074.4484 -44.7374 -44.7051 LDB: ============= START OF LOAD BALANCING ============== 39665.2 LDB: ============== END OF LOAD BALANCING =============== 39665.2 LDB: =============== DONE WITH MIGRATION ================ 39665.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39665.6 LDB: Largest compute 1338 load 0.041255 is 12.6% of average load 0.327045 LDB: Average compute 0.011181 is 3.4% of average load 0.327045 LDB: TIME 39665.6 LOAD: AVG 0.327045 MAX 0.354064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39665.6 LOAD: AVG 0.327045 MAX 0.354064 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39665.6 LOAD: AVG 0.327045 MAX 0.344766 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39665.6 LDB: =============== DONE WITH MIGRATION ================ 39665.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42964500 -2.80573 -56.1788 -136.468 -56.1788 -137.788 -47.8031 -136.468 -47.8031 -117.363 GPRESSURE: 42964500 197.43 68.5333 41.5916 17.9734 -186.293 -271.916 -175.693 172.397 -168.984 PRESSAVG: 42964500 44.5925 9.27192 -27.3419 9.27192 -38.5603 16.1796 -27.3419 16.1796 -1.19642 GPRESSAVG: 42964500 48.1976 10.2586 -27.943 10.7479 -39.7307 15.9889 -27.8882 17.1368 -2.50713 TIMING: 42964500 CPU: 39666.5, 0.0092576/step Wall: 39666.5, 0.0092576/step, 18.0922 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42964500 1932.6310 10526.3334 6873.2508 97.1995 -81381.1313 666.2752 0.0000 0.0000 24707.8085 -36577.6330 313.9900 -61285.4415 -36395.3572 312.1817 -85.9856 -52.6156 350405.3432 1.6119 1.9866 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 -27.9674 -230.557 -290.505 -230.557 62.4739 -285.558 -290.505 -285.558 -237.021 GPRESSURE: 42965000 -47.6752 -111.213 -100.044 -146.103 91.6705 -134.689 -400.621 -350.301 -77.2741 PRESSAVG: 42965000 46.1951 30.8057 24.693 30.8057 -6.19027 -27.7972 24.693 -27.7972 -14.8652 GPRESSAVG: 42965000 46.8707 29.3406 24.0298 28.0354 -5.61394 -26.5022 24.6518 -28.3095 -14.3291 TIMING: 42965000 CPU: 39671.1, 0.00924112/step Wall: 39671.1, 0.00924113/step, 18.0587 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42965000 1937.4896 10543.5186 6895.8917 95.0666 -81257.9522 591.6909 0.0000 0.0000 24442.1450 -36752.1499 310.6140 -61194.2949 -36569.5178 313.3475 -67.5047 -11.0929 350907.2644 8.3799 8.9759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42965000 PRESSURE: 42965500 307.045 -184.728 180.322 -184.728 252.187 66.4067 180.322 66.4067 16.126 GPRESSURE: 42965500 355.664 -101.407 159.02 -117.304 186.084 24.3946 243.404 139.962 129.976 PRESSAVG: 42965500 30.4988 6.95794 10.0358 6.95794 -24.481 8.33413 10.0358 8.33413 10.5609 GPRESSAVG: 42965500 29.8454 5.54772 9.12928 8.3823 -23.6724 8.32073 11.1178 7.66939 10.001 TIMING: 42965500 CPU: 39675.7, 0.00924776/step Wall: 39675.7, 0.00924776/step, 18.0704 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42965500 1886.0207 10536.7367 6869.4797 77.6747 -81655.9254 758.8851 0.0000 0.0000 24508.1828 -37018.9457 311.4532 -61527.1286 -36841.5983 311.2982 191.7861 223.9078 349074.4883 5.5262 5.3913 LDB: ============= START OF LOAD BALANCING ============== 39680 LDB: ============== END OF LOAD BALANCING =============== 39680 LDB: =============== DONE WITH MIGRATION ================ 39680 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39680.4 LDB: Largest compute 1118 load 0.042371 is 12.9% of average load 0.329258 LDB: Average compute 0.011247 is 3.4% of average load 0.329258 LDB: TIME 39680.4 LOAD: AVG 0.329258 MAX 0.353303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39680.4 LOAD: AVG 0.329258 MAX 0.353303 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39680.4 LOAD: AVG 0.329258 MAX 0.346777 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39680.4 LDB: =============== DONE WITH MIGRATION ================ 39680.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42966000 -170.173 -162.133 61.067 -162.133 5.18825 -23.4849 61.067 -23.4849 -144.279 GPRESSURE: 42966000 -95.1638 -43.9409 206.642 -288.574 -42.8686 54.7933 1.37936 -117.849 -95.9549 PRESSAVG: 42966000 0.949223 26.4348 22.4097 26.4348 14.625 3.62412 22.4097 3.62412 -10.9856 GPRESSAVG: 42966000 0.592211 27.2315 24.0438 26.2613 14.8528 2.94806 21.4198 4.95084 -12.393 TIMING: 42966000 CPU: 39680.3, 0.00926075/step Wall: 39680.3, 0.00926075/step, 18.0945 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42966000 1907.2455 10489.7944 6861.7798 98.2875 -81579.7638 685.5355 0.0000 0.0000 24547.9922 -36989.1288 311.9591 -61537.1211 -36806.1109 311.4138 -103.0879 -77.9957 349553.3464 1.5295 1.0173 PRESSURE: 42966500 482.809 285.707 -250.525 285.707 265.024 -82.8416 -250.525 -82.8416 353.221 GPRESSURE: 42966500 530.201 121.795 -323.623 184.112 303.253 -155.271 -48.5475 -16.7979 305.809 PRESSAVG: 42966500 58.669 21.3353 68.593 21.3353 -64.3855 -41.8187 68.593 -41.8187 -11.6278 GPRESSAVG: 42966500 56.4037 22.3454 67.4591 22.0625 -64.9498 -40.9839 67.4724 -42.2775 -9.68577 TIMING: 42966500 CPU: 39685, 0.00923979/step Wall: 39685, 0.00923979/step, 18.0522 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42966500 1886.5736 10460.6418 6871.7565 95.2806 -81347.9950 646.8524 0.0000 0.0000 24360.5598 -37026.3301 309.5772 -61386.8900 -36852.8514 311.0037 367.0180 379.7543 349695.3029 -5.7815 -6.0773 PRESSURE: 42967000 -255.741 109.695 247.793 109.695 -507.705 475.56 247.793 475.56 186.642 GPRESSURE: 42967000 -242.438 123.441 189.219 48.6813 -385.952 447.375 214.261 377.267 67.807 PRESSAVG: 42967000 -9.62851 25.4615 -17.8644 25.4615 61.1187 -33.2236 -17.8644 -33.2236 -2.17658 GPRESSAVG: 42967000 -9.8289 25.0976 -18.9389 24.548 64.0452 -32.4082 -18.5328 -33.9083 -1.65808 TIMING: 42967000 CPU: 39689.6, 0.00927963/step Wall: 39689.6, 0.00927963/step, 18.1288 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42967000 1920.5639 10397.1542 6899.8850 89.3367 -80984.6295 322.1931 0.0000 0.0000 24276.4481 -37079.0484 308.5083 -61355.4965 -36905.1822 310.1343 -192.2682 -186.8609 350386.2997 16.4379 17.5194 LDB: ============= START OF LOAD BALANCING ============== 39694.8 LDB: ============== END OF LOAD BALANCING =============== 39694.8 LDB: =============== DONE WITH MIGRATION ================ 39694.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39695.2 LDB: Largest compute 732 load 0.041348 is 12.6% of average load 0.328638 LDB: Average compute 0.011208 is 3.4% of average load 0.328638 LDB: TIME 39695.2 LOAD: AVG 0.328638 MAX 0.355555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39695.2 LOAD: AVG 0.328638 MAX 0.355555 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39695.2 LOAD: AVG 0.328638 MAX 0.345838 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39695.2 LDB: =============== DONE WITH MIGRATION ================ 39695.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42967500 118.882 -377.898 70.2596 -377.898 -657.303 300.265 70.2596 300.265 -555.866 GPRESSURE: 42967500 108.794 -240.14 44.2976 -260.677 -680.76 299.288 83.5131 247.308 -500.205 PRESSAVG: 42967500 7.35644 19.8497 58.1301 19.8497 12.0982 11.4056 58.1301 11.4056 28.2056 GPRESSAVG: 42967500 8.37479 19.5808 55.605 20.7335 11.3119 10.6525 57.4734 10.2177 27.6685 TIMING: 42967500 CPU: 39694.2, 0.0092683/step Wall: 39694.2, 0.0092683/step, 18.1054 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42967500 1863.0575 10521.2113 6866.7933 87.7408 -81592.6838 640.1371 0.0000 0.0000 24310.6099 -37303.1340 308.9424 -61613.7439 -37122.6806 309.6095 -364.7623 -357.3904 351937.0541 15.8867 15.7850 PRESSURE: 42968000 -632.759 -102.361 301.127 -102.361 -401.815 30.2201 301.127 30.2201 659.526 GPRESSURE: 42968000 -487.715 -64.3859 125.632 -26.9145 -514.423 62.5447 294.074 242.753 697.266 PRESSAVG: 42968000 66.1964 24.3868 17.245 24.3868 -48.6619 -27.8307 17.245 -27.8307 25.9017 GPRESSAVG: 42968000 67.8749 23.6144 17.9778 24.3305 -48.1462 -28.1947 17.6017 -26.2163 26.1133 TIMING: 42968000 CPU: 39698.8, 0.00919958/step Wall: 39698.8, 0.00919958/step, 17.9699 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42968000 1913.6457 10470.5602 6923.2804 87.7743 -81442.2057 541.3624 0.0000 0.0000 24367.0937 -37138.4889 309.6602 -61505.5827 -36962.0430 309.7287 -125.0161 -101.6239 352004.5494 14.4787 15.2807 PRESSURE: 42968500 -79.0005 201.231 -149.083 201.231 -1001.68 -103.999 -149.083 -103.999 -1181.04 GPRESSURE: 42968500 -174.96 -91.0965 -59.1884 190.115 -917.295 -242.024 -163.312 -62.7024 -1078.91 PRESSAVG: 42968500 94.683 23.1181 2.90038 23.1181 -51.2639 29.8764 2.90038 29.8764 21.9133 GPRESSAVG: 42968500 93.561 21.47 3.11438 24.7131 -51.4511 30.163 4.40821 30.4452 21.5766 TIMING: 42968500 CPU: 39703.4, 0.00922632/step Wall: 39703.4, 0.00922632/step, 18.0208 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42968500 1987.9627 10399.8638 6871.4621 80.9368 -81069.4330 419.1621 0.0000 0.0000 24274.1157 -37035.9298 308.4786 -61310.0455 -36861.8133 310.0113 -753.9076 -723.7209 350977.4361 21.7774 21.2288 LDB: ============= START OF LOAD BALANCING ============== 39709.6 LDB: ============== END OF LOAD BALANCING =============== 39709.6 LDB: =============== DONE WITH MIGRATION ================ 39709.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39710 LDB: Largest compute 1338 load 0.043354 is 13.2% of average load 0.328154 LDB: Average compute 0.011252 is 3.4% of average load 0.328154 LDB: TIME 39710 LOAD: AVG 0.328154 MAX 0.357503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39710 LOAD: AVG 0.328154 MAX 0.357503 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39710 LOAD: AVG 0.328154 MAX 0.34569 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39710 LDB: =============== DONE WITH MIGRATION ================ 39710 Info: useSync: 1 useProxySync: 0 PRESSURE: 42969000 -203.323 -66.2172 312.221 -66.2172 203.446 -418.123 312.221 -418.123 -575.804 GPRESSURE: 42969000 -85.2332 27.0265 351.745 45.9985 -28.9586 -623.478 372.311 -351.811 -400.064 PRESSAVG: 42969000 2.73447 34.6017 3.07971 34.6017 -26.0149 -58.498 3.07971 -58.498 -6.87419 GPRESSAVG: 42969000 3.15267 36.9174 3.34809 34.4835 -27.1673 -57.6615 3.81235 -58.9571 -9.40869 TIMING: 42969000 CPU: 39708.1, 0.00929519/step Wall: 39708.1, 0.00929519/step, 18.154 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42969000 1897.4343 10435.5990 6899.2000 87.5993 -81217.0908 494.9263 0.0000 0.0000 24263.8115 -37138.5205 308.3477 -61402.3320 -36971.9479 309.5068 -191.8936 -171.4185 350073.2888 -10.0515 -11.1411 PRESSURE: 42969500 69.0508 80.6679 -209.581 80.6679 109.779 115.45 -209.581 115.45 958.717 GPRESSURE: 42969500 134.208 134.23 -91.5879 199.737 244.635 244.62 -240.016 116.527 777.759 PRESSAVG: 42969500 72.9675 17.0164 59.4705 17.0164 -54.6755 -18.0214 59.4705 -18.0214 -10.4473 GPRESSAVG: 42969500 72.2221 14.7303 59.6143 16.8617 -56.039 -17.1087 60.3702 -19.4352 -8.78398 TIMING: 42969500 CPU: 39712.7, 0.00925175/step Wall: 39712.7, 0.00925175/step, 18.0679 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42969500 1845.4755 10344.2500 6886.3553 86.1894 -81466.4116 744.0438 0.0000 0.0000 24534.7531 -37025.3444 311.7908 -61560.0975 -36839.2022 310.2546 379.1823 385.5340 349272.4538 2.6149 2.4664 PRESSURE: 42970000 453.976 -185.268 118.194 -185.268 571.533 -520.055 118.194 -520.055 -126.226 GPRESSURE: 42970000 348.352 -245.91 22.5739 -149.43 535.051 -367.075 106.328 -547.46 100.514 PRESSAVG: 42970000 -32.8812 12.4617 17.5827 12.4617 -23.367 -31.354 17.5827 -31.354 -19.4679 GPRESSAVG: 42970000 -31.0686 12.877 19.6299 11.0052 -22.0262 -31.3935 17.0216 -31.303 -20.2266 TIMING: 42970000 CPU: 39717.4, 0.00925554/step Wall: 39717.4, 0.00925554/step, 18.074 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42970000 1885.1450 10639.2139 6829.2755 90.5013 -81453.6341 591.9687 0.0000 0.0000 24407.8419 -37009.6876 310.1780 -61417.5296 -36838.6057 310.6936 299.7611 327.9725 350660.3231 -25.2387 -24.4405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42970000 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: 42970500 -90.4629 -211.232 -5.77277 -211.232 64.3522 -301.463 -5.77277 -301.463 93.5398 GPRESSURE: 42970500 -69.7683 -179.434 62.7103 -94.4187 -41.3043 -152.916 -143.252 -244.93 194.776 PRESSAVG: 42970500 14.9029 -51.1462 27.6502 -51.1462 -0.841225 43.5145 27.6502 43.5145 9.40778 GPRESSAVG: 42970500 14.8576 -51.4961 30.6784 -51.0085 -4.0444 45.0136 26.4808 41.1843 8.92281 TIMING: 42970500 CPU: 39722, 0.00929071/step Wall: 39722, 0.00929071/step, 18.1414 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42970500 1918.1740 10543.4469 6883.6735 96.4824 -81310.5584 462.6131 0.0000 0.0000 24428.7514 -36977.4173 310.4438 -61406.1686 -36795.4927 311.2629 22.4764 27.9011 349349.7812 7.8232 6.5787 LDB: ============= START OF LOAD BALANCING ============== 39724.5 LDB: ============== END OF LOAD BALANCING =============== 39724.5 LDB: =============== DONE WITH MIGRATION ================ 39724.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39724.8 LDB: Largest compute 798 load 0.041955 is 12.7% of average load 0.330054 LDB: Average compute 0.011282 is 3.4% of average load 0.330054 LDB: TIME 39724.8 LOAD: AVG 0.330054 MAX 0.354046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39724.8 LOAD: AVG 0.330054 MAX 0.354046 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39724.8 LOAD: AVG 0.330054 MAX 0.347856 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39724.8 LDB: =============== DONE WITH MIGRATION ================ 39724.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42971000 160.454 245.336 186.899 245.336 431.721 -137.218 186.899 -137.218 843.429 GPRESSURE: 42971000 413.853 100.276 75.5946 172.2 446.875 -252.963 -40.0129 97.0384 581.953 PRESSAVG: 42971000 10.7941 -28.5112 29.3931 -28.5112 1.88181 87.7249 29.3931 87.7249 -3.87123 GPRESSAVG: 42971000 9.16906 -28.604 28.4294 -29.5784 4.67497 86.1012 29.6487 86.2184 -2.82918 TIMING: 42971000 CPU: 39726.6, 0.00925632/step Wall: 39726.6, 0.00925632/step, 18.073 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42971000 1844.4919 10579.5205 6905.1432 70.8559 -81520.5159 782.0403 0.0000 0.0000 24338.3336 -37000.1305 309.2947 -61338.4641 -36837.0034 310.5522 478.5348 480.8937 349486.9163 2.9349 3.6716 PRESSURE: 42971500 -480.369 -20.4338 -147.346 -20.4338 150.863 40.9618 -147.346 40.9618 -901.311 GPRESSURE: 42971500 -357.677 -17.8288 -132.578 -54.9976 2.92053 -39.5734 -105.544 -100.514 -761.285 PRESSAVG: 42971500 14.4323 41.6466 10.3429 41.6466 37.1594 -34.2234 10.3429 -34.2234 19.6122 GPRESSAVG: 42971500 14.4408 42.8013 11.3588 44.0937 35.8354 -34.6702 9.52474 -32.5239 19.394 TIMING: 42971500 CPU: 39731.2, 0.00922567/step Wall: 39731.2, 0.00922567/step, 18.0118 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42971500 1921.6568 10586.1305 6866.4345 90.7924 -81519.8127 633.7223 0.0000 0.0000 24254.4879 -37166.5884 308.2292 -61421.0763 -36991.3222 310.3121 -410.2723 -372.0135 350596.6178 23.7346 23.2234 PRESSURE: 42972000 43.6471 -153.85 -81.1921 -153.85 584.117 -118.657 -81.1921 -118.657 72.4209 GPRESSURE: 42972000 134.849 -138.124 4.48596 -249.444 503.503 -246.871 178.117 -103.12 79.3693 PRESSAVG: 42972000 32.0999 60.4677 42.536 60.4677 12.4398 -16.5489 42.536 -16.5489 17.5044 GPRESSAVG: 42972000 31.7837 61.8087 42.8564 59.5782 13.8992 -18.3179 42.1549 -17.3595 16.7701 TIMING: 42972000 CPU: 39735.9, 0.00923758/step Wall: 39735.9, 0.00923758/step, 18.0338 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42972000 1874.2613 10546.4210 6821.4889 92.5177 -81541.4427 630.0608 0.0000 0.0000 24320.0862 -37256.6066 309.0628 -61576.6929 -37080.2999 309.5685 233.3951 239.2407 350019.7618 20.6813 20.8177 LDB: ============= START OF LOAD BALANCING ============== 39739.2 LDB: ============== END OF LOAD BALANCING =============== 39739.2 LDB: =============== DONE WITH MIGRATION ================ 39739.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39739.6 LDB: Largest compute 732 load 0.043781 is 13.4% of average load 0.327492 LDB: Average compute 0.011218 is 3.4% of average load 0.327492 LDB: TIME 39739.6 LOAD: AVG 0.327492 MAX 0.349004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39739.6 LOAD: AVG 0.327492 MAX 0.349004 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39739.6 LOAD: AVG 0.327492 MAX 0.344943 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39739.6 LDB: =============== DONE WITH MIGRATION ================ 39739.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42972500 618.875 -279.505 290.631 -279.505 -384.92 161.919 290.631 161.919 3.82678 GPRESSURE: 42972500 564.199 -223.519 321.286 -277.637 -300.887 -21.7013 324.96 33.9942 17.3512 PRESSAVG: 42972500 44.6795 43.9494 30.078 43.9494 -28.0138 13.3564 30.078 13.3564 -20.8546 GPRESSAVG: 42972500 45.1186 44.2948 31.4349 44.061 -29.3367 14.6426 29.8891 11.2976 -19.9124 TIMING: 42972500 CPU: 39740.5, 0.00923842/step Wall: 39740.5, 0.00923842/step, 18.0342 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42972500 1896.5699 10393.9597 6897.2909 89.9097 -81688.4808 673.6455 0.0000 0.0000 24332.7680 -37404.3371 309.2240 -61737.1051 -37221.8640 309.9980 79.2606 93.5546 349546.6612 -1.3963 -1.3768 PRESSURE: 42973000 -144.581 -74.6578 -619.954 -74.6578 12.8451 -0.508735 -619.954 -0.508735 292.405 GPRESSURE: 42973000 -89.7705 -127.823 -463.761 -185.531 84.0721 122.526 -619.743 -93.2255 284.911 PRESSAVG: 42973000 32.2187 52.7349 5.24084 52.7349 -26.5212 -10.3581 5.24084 -10.3581 -14.4096 GPRESSAVG: 42973000 33.5401 50.3193 6.24377 51.3687 -26.2937 -10.858 5.85264 -10.3453 -14.1852 TIMING: 42973000 CPU: 39745.1, 0.0092369/step Wall: 39745.1, 0.0092369/step, 18.0299 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42973000 1924.5076 10483.2737 6896.3442 87.9748 -81958.6146 819.3269 0.0000 0.0000 24517.1365 -37230.0509 311.5670 -61747.1873 -37052.3673 309.1732 53.5561 93.0708 349393.9765 -2.9040 -2.3130 PRESSURE: 42973500 215.508 -96.9188 -3.59105 -96.9188 79.8424 138.348 -3.59105 138.348 122.193 GPRESSURE: 42973500 204.675 -104.23 55.3542 49.984 165.189 61.0645 -5.04326 74.7653 95.3434 PRESSAVG: 42973500 75.1902 24.5741 26.3722 24.5741 -59.0046 34.6479 26.3722 34.6479 10.1881 GPRESSAVG: 42973500 74.1307 27.1551 25.8703 22.8968 -59.4136 35.5173 26.9835 34.0021 9.64241 TIMING: 42973500 CPU: 39749.7, 0.00926606/step Wall: 39749.7, 0.00926606/step, 18.0855 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42973500 1900.2821 10529.1687 6879.9453 89.0266 -81648.0688 629.7075 0.0000 0.0000 24258.1788 -37361.7597 308.2761 -61619.9386 -37181.3989 309.2212 139.1814 155.0691 349842.1276 8.7912 8.1198 LDB: ============= START OF LOAD BALANCING ============== 39754 LDB: ============== END OF LOAD BALANCING =============== 39754 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39754 LDB: ============= START OF LOAD BALANCING ============== 39754.4 LDB: Largest compute 3084 load 0.042848 is 12.9% of average load 0.331003 LDB: Average compute 0.011281 is 3.4% of average load 0.331003 LDB: TIME 39754.4 LOAD: AVG 0.331003 MAX 0.352799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39754.4 LOAD: AVG 0.331003 MAX 0.352799 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39754.4 LOAD: AVG 0.331003 MAX 0.348761 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39754.4 LDB: =============== DONE WITH MIGRATION ================ 39754.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42974000 95.8567 -283.639 316.839 -283.639 307.588 179.741 316.839 179.741 129.471 GPRESSURE: 42974000 97.1561 -199.294 235.177 -287.031 271.95 74.894 294.844 112.14 172.953 PRESSAVG: 42974000 73.4858 52.6862 32.4723 52.6862 -74.7035 21.6095 32.4723 21.6095 6.21748 GPRESSAVG: 42974000 71.1114 53.0522 30.7447 51.1329 -74.312 20.8142 32.5603 20.3098 6.92074 TIMING: 42974000 CPU: 39754.4, 0.00926538/step Wall: 39754.4, 0.00926538/step, 18.0829 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42974000 1921.1331 10401.2002 6818.8820 84.3954 -81677.8488 720.3594 0.0000 0.0000 24394.9171 -37336.9615 310.0138 -61731.8786 -37165.7688 308.7874 177.6383 180.6861 349036.7971 1.6666 1.2400 PRESSURE: 42974500 -390.451 -25.5714 -153.66 -25.5714 416.643 26.4111 -153.66 26.4111 -761.903 GPRESSURE: 42974500 -264.044 -198.09 107.9 -33.1133 283.644 108.288 -130.625 268.911 -706.456 PRESSAVG: 42974500 -23.5599 27.7247 -17.3129 27.7247 70.7917 66.8999 -17.3129 66.8999 -18.8649 GPRESSAVG: 42974500 -23.1688 28.9626 -19.0567 29.8634 71.2344 66.939 -17.6975 68.221 -19.3594 TIMING: 42974500 CPU: 39759, 0.00924418/step Wall: 39759, 0.00924418/step, 18.0403 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42974500 1918.3947 10517.9615 6906.8424 84.0152 -81642.8381 716.3350 0.0000 0.0000 24304.7499 -37194.5394 308.8679 -61499.2893 -37016.4150 310.1287 -245.2369 -228.9522 351301.5375 9.4556 9.5687 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 669.179 30.1598 37.5787 30.1598 605.794 98.8188 37.5787 98.8188 179.041 GPRESSURE: 42975000 609.808 131.176 -18.9604 172.993 571.713 157.961 70.3712 177.616 277.149 PRESSAVG: 42975000 2.37051 -17.0874 48.137 -17.0874 -3.91443 -24.7817 48.137 -24.7817 -44.0973 GPRESSAVG: 42975000 0.29288 -18.2203 45.8782 -15.3793 -3.87209 -23.9156 47.9431 -25.9195 -42.5527 TIMING: 42975000 CPU: 39763.6, 0.00926915/step Wall: 39763.6, 0.00926915/step, 18.0877 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42975000 1914.2930 10429.4956 6912.1034 80.6421 -81668.4347 842.5663 0.0000 0.0000 24201.5642 -37287.7701 307.5566 -61489.3343 -37109.7806 310.2125 484.6714 486.2234 349930.4974 -15.2138 -15.3773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42975000 LDB: ============= START OF LOAD BALANCING ============== 39768.9 LDB: ============== END OF LOAD BALANCING =============== 39768.9 LDB: =============== DONE WITH MIGRATION ================ 39768.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39769.2 LDB: Largest compute 3084 load 0.043776 is 13.3% of average load 0.329633 LDB: Average compute 0.011248 is 3.4% of average load 0.329633 LDB: TIME 39769.2 LOAD: AVG 0.329633 MAX 0.356523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39769.2 LOAD: AVG 0.329633 MAX 0.356523 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39769.2 LOAD: AVG 0.329633 MAX 0.347506 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39769.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39769.2 PRESSURE: 42975500 253.604 2.22986 -97.9393 2.22986 577.833 -2.304 -97.9393 -2.304 376.804 GPRESSURE: 42975500 344.287 -132.065 -120.996 -58.0255 641.074 110.97 -59.0624 -68.4208 230.88 PRESSAVG: 42975500 4.16766 15.5492 -14.3111 15.5492 -14.9445 -4.16948 -14.3111 -4.16948 -23.716 GPRESSAVG: 42975500 3.14498 17.5867 -13.3108 14.0309 -14.5788 -4.09519 -17.0624 -5.71138 -24.7282 TIMING: 42975500 CPU: 39768.3, 0.00929123/step Wall: 39768.3, 0.00929123/step, 18.1295 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42975500 1868.7426 10563.3915 6874.1264 88.2048 -81692.9955 664.3154 0.0000 0.0000 24417.8104 -37216.4043 310.3047 -61634.2148 -37031.3966 310.8253 402.7467 405.4139 350788.6722 -11.4976 -12.0540 PRESSURE: 42976000 -44.0186 -229.265 14.3073 -229.265 -350.979 -347.633 14.3073 -347.633 84.2715 GPRESSURE: 42976000 -99.0511 -103.254 -7.45071 -132.47 -297.991 -387.815 -61.8997 -304.717 142.998 PRESSAVG: 42976000 -11.1131 -16.4246 23.0703 -16.4246 -25.8439 -45.1827 23.0703 -45.1827 -4.56621 GPRESSAVG: 42976000 -11.0553 -19.8265 22.7093 -17.719 -25.2727 -45.5963 23.7581 -43.1804 -4.72388 TIMING: 42976000 CPU: 39772.9, 0.00929345/step Wall: 39772.9, 0.00929345/step, 18.1326 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42976000 1954.9317 10504.4077 6863.0303 85.5663 -81677.2228 769.5272 0.0000 0.0000 24473.3338 -37026.4258 311.0103 -61499.7596 -36850.1406 310.1089 -103.5753 -84.6813 349312.6296 -13.8411 -13.6840 PRESSURE: 42976500 123.63 47.0407 363.906 47.0407 58.5179 -242.14 363.906 -242.14 -4.93917 GPRESSURE: 42976500 265.371 26.3235 241.505 341.411 50.1544 -230.155 289.206 -54.7869 -102.773 PRESSAVG: 42976500 4.30978 -14.494 -5.43708 -14.494 10.0467 -2.33045 -5.43708 -2.33045 8.46071 GPRESSAVG: 42976500 3.70732 -14.069 -5.59108 -13.1906 10.1241 -2.92337 -6.48854 -4.01567 7.84336 TIMING: 42976500 CPU: 39777.5, 0.00923164/step Wall: 39777.5, 0.00923164/step, 18.0107 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42976500 1941.3894 10434.3582 6865.5770 87.8321 -81336.6600 568.8875 0.0000 0.0000 24462.6899 -36975.9259 310.8750 -61438.6158 -36793.9854 310.4281 59.0694 70.9173 350566.0205 7.6057 7.2249 LDB: ============= START OF LOAD BALANCING ============== 39783.7 LDB: ============== END OF LOAD BALANCING =============== 39783.7 LDB: =============== DONE WITH MIGRATION ================ 39783.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39784.1 LDB: Largest compute 3084 load 0.042741 is 13.0% of average load 0.329895 LDB: Average compute 0.011238 is 3.4% of average load 0.329895 LDB: TIME 39784.1 LOAD: AVG 0.329895 MAX 0.350579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39784.1 LOAD: AVG 0.329895 MAX 0.350579 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39784.1 LOAD: AVG 0.329895 MAX 0.347065 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39784.1 LDB: =============== DONE WITH MIGRATION ================ 39784.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42977000 209.841 -58.7348 92.2485 -58.7348 365.919 -136.573 92.2485 -136.573 -665.397 GPRESSURE: 42977000 -64.5528 -86.542 57.5912 -109.725 524.978 -224.898 27.9106 -128.597 -533.569 PRESSAVG: 42977000 43.3882 -32.5366 17.1975 -32.5366 -4.65327 51.019 17.1975 51.019 17.7112 GPRESSAVG: 42977000 43.8425 -31.5526 17.1701 -30.8153 -4.46528 51.1337 18.8259 49.0292 17.1931 TIMING: 42977000 CPU: 39782.2, 0.00928217/step Wall: 39782.2, 0.00928217/step, 18.108 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42977000 1998.3683 10455.0195 6869.2381 77.8878 -81110.2819 566.5934 0.0000 0.0000 24542.9462 -36600.2286 311.8950 -61143.1748 -36433.6442 311.5554 -29.8790 -24.3814 352188.8019 18.8154 18.8568 PRESSURE: 42977500 -320.071 -118.541 -33.9078 -118.541 -554.834 -16.7123 -33.9078 -16.7123 -451.833 GPRESSURE: 42977500 -263.631 -26.0007 84.0233 -204.925 -570.839 56.1043 1.7989 2.25155 -433.914 PRESSAVG: 42977500 -2.33877 29.486 -12.98 29.486 29.9315 -31.1914 -12.98 -31.1914 -20.2747 GPRESSAVG: 42977500 -3.30146 30.7476 -12.0174 29.3402 31.7944 -30.8004 -10.626 -31.5397 -20.4654 TIMING: 42977500 CPU: 39786.8, 0.0092687/step Wall: 39786.8, 0.0092687/step, 18.0804 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42977500 2005.5262 10566.9010 6883.5155 88.6082 -81498.2009 630.6822 0.0000 0.0000 24652.8680 -36670.0998 313.2919 -61322.9678 -36495.0484 312.2817 -442.2463 -422.7947 350069.7465 2.4394 2.6758 PRESSURE: 42978000 -271.025 381.39 -140.158 381.39 496.361 -19.4165 -140.158 -19.4165 -71.991 GPRESSURE: 42978000 -229.294 352.77 -38.9716 396.354 580.065 -57.7464 63.1534 -23.2623 -87.5703 PRESSAVG: 42978000 -40.1213 -29.9339 -13.3549 -29.9339 34.1042 -38.8198 -13.3549 -38.8198 -9.8617 GPRESSAVG: 42978000 -39.9837 -31.2173 -14.4991 -29.5036 34.9528 -37.3394 -13.9489 -39.6659 -10.6943 TIMING: 42978000 CPU: 39791.4, 0.00923749/step Wall: 39791.4, 0.00923749/step, 18.0182 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42978000 1960.4667 10544.9156 6926.6250 98.0839 -81500.3853 647.4061 0.0000 0.0000 24500.0546 -36822.8333 311.3499 -61322.8880 -36644.9717 312.2018 51.1149 87.7338 348704.6799 -5.2929 -5.2418 PRESSURE: 42978500 163.473 239.453 -166.83 239.453 -287.881 -3.90128 -166.83 -3.90128 157.135 GPRESSURE: 42978500 310.677 216.323 -161.414 259.193 -360.089 -79.8645 -124.852 29.1748 135.87 PRESSAVG: 42978500 17.463 -16.0492 4.74688 -16.0492 -8.27809 2.24277 4.74688 2.24276 5.80306 GPRESSAVG: 42978500 16.9757 -18.4222 4.56283 -16.6825 -8.50575 1.02435 6.36895 4.12746 5.82638 TIMING: 42978500 CPU: 39796, 0.00921322/step Wall: 39796, 0.00921322/step, 17.9696 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42978500 1873.2247 10461.4237 6841.5448 94.3640 -81455.4592 673.9540 0.0000 0.0000 24649.8392 -36861.1088 313.2534 -61510.9480 -36679.0800 311.1797 10.9092 28.8192 351219.3663 4.9960 4.7654 LDB: ============= START OF LOAD BALANCING ============== 39798.5 LDB: ============== END OF LOAD BALANCING =============== 39798.5 LDB: =============== DONE WITH MIGRATION ================ 39798.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39798.9 LDB: Largest compute 3083 load 0.044319 is 13.5% of average load 0.327814 LDB: Average compute 0.011200 is 3.4% of average load 0.327814 LDB: TIME 39798.9 LOAD: AVG 0.327814 MAX 0.348458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39798.9 LOAD: AVG 0.327814 MAX 0.348458 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39798.9 LOAD: AVG 0.327814 MAX 0.344493 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39798.9 LDB: =============== DONE WITH MIGRATION ================ 39798.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42979000 -336.253 -272.663 -8.1124 -272.663 -413.557 -21.2908 -8.1124 -21.2908 174.286 GPRESSURE: 42979000 -380.702 -277.864 19.9871 -17.0828 -246.18 61.9424 -9.69699 -65.5548 157.819 PRESSAVG: 42979000 13.8523 -11.1449 50.5562 -11.1449 -14.0275 -29.3198 50.5562 -29.3198 7.12935 GPRESSAVG: 42979000 14.2971 -11.9869 50.9279 -13.2037 -11.7172 -30.1953 49.5577 -29.3189 7.41623 TIMING: 42979000 CPU: 39800.7, 0.00927281/step Wall: 39800.7, 0.00927281/step, 18.0846 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42979000 1924.7127 10588.6687 6860.5450 81.3180 -81587.4436 819.7378 0.0000 0.0000 24296.4842 -37015.9771 308.7629 -61312.4614 -36840.9606 311.1394 -191.8416 -156.3546 349472.6588 2.3180 3.3320 PRESSURE: 42979500 -155 94.4861 -14.2684 94.4861 -636.245 45.1522 -14.2684 45.1522 -135.572 GPRESSURE: 42979500 -3.51221 100.652 80.2034 -76.1038 -563.722 26.6837 45.8926 -0.950314 -227.035 PRESSAVG: 42979500 19.9762 36.1094 -36.5605 36.1094 -26.7405 19.1183 -36.5605 19.1183 5.28486 GPRESSAVG: 42979500 19.9961 36.288 -36.2396 34.628 -26.552 20.3878 -36.6194 17.2694 4.39187 TIMING: 42979500 CPU: 39805.3, 0.00926482/step Wall: 39805.3, 0.00926482/step, 18.0677 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42979500 1868.8162 10326.6173 6876.3009 86.0920 -81121.1022 457.0985 0.0000 0.0000 24505.7728 -37000.4044 311.4225 -61506.1772 -36813.2003 309.8453 -308.9393 -264.7562 350797.7286 -0.4931 -0.7214 PRESSURE: 42980000 -328.216 105.126 -138.195 105.126 -290.832 -258.442 -138.195 -258.442 -101.215 GPRESSURE: 42980000 -368.779 14.4346 -2.55489 90.3761 -352.254 -168.346 -159.008 -325.254 26.3286 PRESSAVG: 42980000 64.0674 -2.51028 -91.8764 -2.51028 -33.9267 -69.9292 -91.8764 -69.9292 16.1809 GPRESSAVG: 42980000 64.3464 -2.50044 -93.0962 -0.999513 -33.3995 -69.7296 -93.1559 -70.9699 16.4277 TIMING: 42980000 CPU: 39809.9, 0.00929063/step Wall: 39809.9, 0.00929063/step, 18.1167 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42980000 1916.6699 10477.1538 6854.6129 82.5861 -80959.9894 399.5915 0.0000 0.0000 24323.1588 -36906.2165 309.1019 -61229.3753 -36733.7987 310.4434 -240.0876 -231.5679 350816.4557 15.4405 15.7915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42980000 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 LDB: ============= START OF LOAD BALANCING ============== 39813.3 LDB: ============== END OF LOAD BALANCING =============== 39813.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39813.3 LDB: ============= START OF LOAD BALANCING ============== 39813.7 LDB: Largest compute 1382 load 0.042955 is 13.0% of average load 0.329386 LDB: Average compute 0.011251 is 3.4% of average load 0.329386 LDB: TIME 39813.7 LOAD: AVG 0.329386 MAX 0.358756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39813.7 LOAD: AVG 0.329386 MAX 0.358756 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39813.7 LOAD: AVG 0.329386 MAX 0.345494 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39813.7 LDB: =============== DONE WITH MIGRATION ================ 39813.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42980500 650.24 322.393 60.4403 322.393 -348.041 21.3931 60.4403 21.3931 -196.109 GPRESSURE: 42980500 555.264 111.522 -3.00636 346.146 -315.563 22.785 -41.811 125.637 -47.7461 PRESSAVG: 42980500 -5.2185 49.9231 -33.2166 49.9231 37.5724 -24.5079 -33.2166 -24.5079 19.748 GPRESSAVG: 42980500 -6.87482 48.5065 -34.191 48.5383 37.8544 -23.5431 -33.8491 -23.6522 18.7031 TIMING: 42980500 CPU: 39814.6, 0.00931603/step Wall: 39814.6, 0.00931603/step, 18.165 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42980500 1920.7764 10475.8283 6907.2575 90.7290 -81087.9526 464.6341 0.0000 0.0000 24488.9037 -36739.8236 311.2082 -61228.7273 -36565.9873 310.5224 35.3634 63.9851 350667.7333 17.3673 16.5609 PRESSURE: 42981000 -39.3836 11.5956 0.0249988 11.5956 -14.8817 696.938 0.0249989 696.938 451.845 GPRESSURE: 42981000 99.6129 -138.456 65.9054 83.5772 58.4162 575.536 -109.031 598.507 272.269 PRESSAVG: 42981000 -10.6591 -7.60391 19.5576 -7.60391 36.4006 32.719 19.5576 32.719 -6.34939 GPRESSAVG: 42981000 -10.0615 -8.24994 21.5154 -6.99607 35.8861 33.1631 20.3118 33.3848 -6.00855 TIMING: 42981000 CPU: 39819.2, 0.00926541/step Wall: 39819.2, 0.00926541/step, 18.065 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42981000 1938.0762 10486.2046 6883.2848 93.6711 -81292.2029 647.4850 0.0000 0.0000 24221.1372 -37022.3439 307.8054 -61243.4811 -36842.8878 310.6189 132.5266 143.4327 350358.2678 6.4640 6.6054 PRESSURE: 42981500 -371.811 56.7553 163.204 56.7553 30.0856 -72.7025 163.204 -72.7025 8.91222 GPRESSURE: 42981500 -269.834 -11.177 195.87 44.9028 21.9098 -179.046 145.481 -151.386 -112.244 PRESSAVG: 42981500 39.2274 29.9454 -21.4337 29.9454 -29.937 72.4961 -21.4337 72.4961 8.19782 GPRESSAVG: 42981500 39.4266 29.4267 -22.1513 29.0667 -30.8458 72.0916 -22.082 73.657 6.63968 TIMING: 42981500 CPU: 39823.9, 0.00927259/step Wall: 39823.9, 0.00927259/step, 18.0777 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42981500 1944.1258 10330.4952 6872.7800 78.7890 -81440.5877 674.4638 0.0000 0.0000 24425.1539 -37114.7800 310.3980 -61539.9339 -36932.0379 310.2990 -110.9378 -120.0559 350475.7470 5.8294 5.0735 LDB: ============= START OF LOAD BALANCING ============== 39828.2 LDB: ============== END OF LOAD BALANCING =============== 39828.2 LDB: =============== DONE WITH MIGRATION ================ 39828.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39828.6 LDB: Largest compute 3084 load 0.043136 is 13.1% of average load 0.328158 LDB: Average compute 0.011196 is 3.4% of average load 0.328158 LDB: TIME 39828.6 LOAD: AVG 0.328158 MAX 0.350358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39828.6 LOAD: AVG 0.328158 MAX 0.350358 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39828.6 LOAD: AVG 0.328158 MAX 0.345857 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39828.6 LDB: =============== DONE WITH MIGRATION ================ 39828.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42982000 44.9269 95.762 19.8928 95.762 -292.808 -227.607 19.8928 -227.607 -528.859 GPRESSURE: 42982000 45.1874 295.807 -50.2297 -11.3943 -335.446 -139.581 -7.5152 -287.879 -399.151 PRESSAVG: 42982000 53.7113 2.71536 -53.5502 2.71536 -67.4993 7.35402 -53.5502 7.35402 11.4096 GPRESSAVG: 42982000 54.3027 2.79782 -55.1135 5.15771 -68.346 6.571 -53.0566 6.32946 13.3285 TIMING: 42982000 CPU: 39828.5, 0.00930649/step Wall: 39828.5, 0.00930649/step, 18.1425 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42982000 1930.6487 10347.6271 6856.3063 97.5082 -81633.7421 766.4620 0.0000 0.0000 24465.8142 -37169.3757 310.9148 -61635.1899 -36985.3599 310.2470 -258.9135 -229.8034 350709.5293 -0.7928 -0.2382 PRESSURE: 42982500 -39.4872 101.948 -193.821 101.948 -727.366 84.7759 -193.821 84.7759 -111.795 GPRESSURE: 42982500 -63.6792 123.257 -65.6349 74.612 -550.079 9.29071 -256.531 73.8332 -187.78 PRESSAVG: 42982500 -7.13673 -45.1712 -28.3612 -45.1712 10.8705 23.2902 -28.3612 23.2902 2.2116 GPRESSAVG: 42982500 -5.46503 -45.6971 -26.8116 -44.806 11.1995 24.7106 -28.101 24.0704 1.60276 TIMING: 42982500 CPU: 39833.1, 0.00923736/step Wall: 39833.1, 0.00923736/step, 18.0064 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42982500 1870.1807 10483.5004 6884.7136 87.0465 -81522.6523 477.9799 0.0000 0.0000 24437.1350 -37282.0961 310.5503 -61719.2312 -37109.7945 308.9131 -292.8825 -267.1795 351088.1178 1.9818 2.4457 PRESSURE: 42983000 80.9153 46.0524 -320.783 46.0524 -172.965 -317.431 -320.783 -317.431 -72.0075 GPRESSURE: 42983000 128.509 -100.935 -223.389 98.4993 -9.57767 -180.056 -256.036 -233.135 -176.062 PRESSAVG: 42983000 27.159 -43.3753 -6.50766 -43.3753 -6.46095 -18.5704 -6.50766 -18.5704 -22.5987 GPRESSAVG: 42983000 25.4603 -44.0535 -5.87617 -43.7471 -6.39646 -19.2514 -5.99182 -18.2511 -22.9143 TIMING: 42983000 CPU: 39837.8, 0.00925852/step Wall: 39837.8, 0.00925852/step, 18.0464 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42983000 1868.2563 10484.2115 6880.4902 85.5254 -81353.8712 584.7508 0.0000 0.0000 24185.2565 -37265.3805 307.3494 -61450.6370 -37100.3016 309.2690 -54.6857 -19.0438 351165.2253 -0.6335 -1.2835 LDB: ============= START OF LOAD BALANCING ============== 39843 LDB: ============== END OF LOAD BALANCING =============== 39843 LDB: =============== DONE WITH MIGRATION ================ 39843 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39843.4 LDB: Largest compute 3083 load 0.047854 is 14.6% of average load 0.328495 LDB: Average compute 0.011209 is 3.4% of average load 0.328495 LDB: TIME 39843.4 LOAD: AVG 0.328495 MAX 0.351948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39843.4 LOAD: AVG 0.328495 MAX 0.351948 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39843.4 LOAD: AVG 0.328495 MAX 0.346078 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39843.4 LDB: =============== DONE WITH MIGRATION ================ 39843.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42983500 -14.7787 -127.893 -189.388 -127.893 374.987 11.5847 -189.388 11.5847 41.6274 GPRESSURE: 42983500 -78.5824 -130.742 -102.945 63.5795 372.144 217.693 -12.2442 37.1628 179.118 PRESSAVG: 42983500 -82.2798 -5.23695 -27.4173 -5.23695 45.4381 11.9795 -27.4173 11.9795 -4.78865 GPRESSAVG: 42983500 -80.9162 -5.15135 -27.7724 -4.43808 45.0784 12.2684 -28.3126 12.4052 -3.47091 TIMING: 42983500 CPU: 39842.4, 0.00929156/step Wall: 39842.4, 0.00929156/step, 18.1095 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42983500 1900.4564 10454.0206 6815.7806 89.5264 -81554.3891 762.2645 0.0000 0.0000 24539.1205 -36993.2201 311.8463 -61532.3406 -36819.2944 310.0050 133.9454 157.5601 349911.1768 -13.8768 -13.1029 PRESSURE: 42984000 437.945 -11.8005 39.2634 -11.8005 -34.0681 -136.764 39.2634 -136.764 136.193 GPRESSURE: 42984000 287.574 184.399 118.617 -116.548 65.856 -182.687 112.179 -259.706 194.332 PRESSAVG: 42984000 -87.7253 -14.385 -21.3779 -14.385 42.1112 21.9229 -21.3779 21.9229 17.7207 GPRESSAVG: 42984000 -88.6547 -15.9543 -20.124 -14.7366 44.3653 22.6403 -19.2062 22.0108 17.8424 TIMING: 42984000 CPU: 39847, 0.00918667/step Wall: 39847, 0.00918667/step, 17.9038 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42984000 1918.3656 10505.7526 6871.3344 87.3074 -81898.9595 850.8391 0.0000 0.0000 24479.9442 -37185.4162 311.0943 -61665.3603 -37006.3512 311.1636 180.0233 182.5873 349150.9485 -9.2978 -8.8156 PRESSURE: 42984500 -448.949 -146.855 85.9776 -146.855 -369.301 -154.216 85.9776 -154.216 -100.924 GPRESSURE: 42984500 -445.781 -306.803 134.155 -187.061 -170.144 -23.2201 296.572 -69.8918 -235.497 PRESSAVG: 42984500 -62.4467 -54.3485 13.3129 -54.3485 63.9834 8.17686 13.3129 8.17686 27.6556 GPRESSAVG: 42984500 -60.9525 -54.4315 11.8711 -53.9007 64.9876 8.81889 14.7154 7.94039 27.4311 TIMING: 42984500 CPU: 39851.6, 0.00925454/step Wall: 39851.6, 0.00925455/step, 18.0348 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42984500 1944.8221 10480.0253 6775.4307 94.5870 -81202.5645 569.5968 0.0000 0.0000 24367.9674 -36970.1351 309.6713 -61338.1026 -36794.1540 310.2238 -306.3917 -283.8074 352745.5720 9.7308 10.4887 LDB: ============= START OF LOAD BALANCING ============== 39857.8 LDB: ============== END OF LOAD BALANCING =============== 39857.8 LDB: =============== DONE WITH MIGRATION ================ 39857.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39858.2 LDB: Largest compute 3083 load 0.043934 is 13.3% of average load 0.329660 LDB: Average compute 0.011221 is 3.4% of average load 0.329660 LDB: TIME 39858.2 LOAD: AVG 0.32966 MAX 0.352042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39858.2 LOAD: AVG 0.32966 MAX 0.352042 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39858.2 LOAD: AVG 0.32966 MAX 0.347519 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39858.2 LDB: =============== DONE WITH MIGRATION ================ 39858.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42985000 WRITING COORDINATES TO RESTART FILE AT STEP 42985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42985000 135.941 -88.3614 24.0344 -88.3614 -344.315 11.601 24.0344 11.601 -424.085 GPRESSURE: 42985000 33.2732 19.4996 206.25 131.239 -202.061 -46.0553 12.669 -181.403 -456.54 PRESSAVG: 42985000 -53.3591 57.734 7.99704 57.734 32.6338 45.8586 7.99704 45.8586 6.49133 GPRESSAVG: 42985000 -53.0264 58.1812 10.1681 53.9403 33.9149 45.2014 6.14394 43.1549 6.28161 TIMING: 42985000 CPU: 39856.3, 0.0093115/step Wall: 39856.3, 0.0093115/step, 18.1445 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42985000 1958.2298 10440.2969 6887.6657 92.7552 -81241.8362 418.1813 0.0000 0.0000 24382.5116 -37062.1957 309.8561 -61444.7073 -36887.4494 310.7624 -210.8196 -208.4427 350391.1245 -4.7447 -4.2766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42985000 PRESSURE: 42985500 -13.1114 244.45 197.176 244.45 -455.276 401.291 197.176 401.291 -280.423 GPRESSURE: 42985500 146.678 208.135 188.599 168.175 -532.276 283.514 234.524 222.614 -204.87 PRESSAVG: 42985500 -14.6015 -35.0316 -6.3538 -35.0316 72.6469 -20.8711 -6.3538 -20.8711 -12.3214 GPRESSAVG: 42985500 -13.3931 -37.1106 -6.31913 -34.5569 72.8848 -20.7355 -6.90181 -19.2836 -13.2785 TIMING: 42985500 CPU: 39860.9, 0.00919926/step Wall: 39860.9, 0.00919926/step, 17.9245 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42985500 1909.7654 10539.8790 6871.2566 93.5736 -81221.9115 520.6109 0.0000 0.0000 24262.8073 -37024.0187 308.3349 -61286.8260 -36838.7654 310.3187 -249.6033 -196.8230 351813.8384 15.2413 15.4044 PRESSURE: 42986000 46.3867 356.135 -154.452 356.135 -54.2899 -88.608 -154.452 -88.608 446.906 GPRESSURE: 42986000 99.9279 442.607 -222.271 515.093 91.6434 -137.641 -73.1322 -116.166 332.227 PRESSAVG: 42986000 -26.4121 26.6152 13.7709 26.6152 -23.5967 -19.8196 13.7709 -19.8196 -9.13386 GPRESSAVG: 42986000 -24.284 27.9725 12.183 27.0503 -22.1104 -18.2756 14.938 -19.0676 -11.058 TIMING: 42986000 CPU: 39865.5, 0.009279/step Wall: 39865.5, 0.009279/step, 18.0786 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42986000 1886.8840 10421.5430 6889.3810 97.0209 -81119.1135 471.6301 0.0000 0.0000 24229.7183 -37122.9362 307.9144 -61352.6546 -36940.7974 310.7191 146.3344 174.5993 349145.1072 -19.7142 -19.1508 PRESSURE: 42986500 262.571 -52.1962 -117.023 -52.1962 52.7865 -297.839 -117.023 -297.839 685.972 GPRESSURE: 42986500 292.471 21.5434 -220.713 -244.261 39.2337 -267.681 -381.69 -354.01 731.354 PRESSAVG: 42986500 -35.6521 73.8896 -79.7828 73.8896 -20.4087 27.2778 -79.7828 27.2778 -5.97882 GPRESSAVG: 42986500 -36.0268 73.5985 -78.2895 73.1401 -20.148 30.2366 -82.259 25.9098 -6.72133 TIMING: 42986500 CPU: 39870.2, 0.00927757/step Wall: 39870.2, 0.00927757/step, 18.0745 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42986500 1854.4663 10439.2832 6842.3050 83.7079 -81671.5995 619.6589 0.0000 0.0000 24344.8516 -37487.3266 309.3775 -61832.1781 -37308.3763 309.5055 333.7763 354.3530 349410.9403 -20.6799 -20.9654 LDB: ============= START OF LOAD BALANCING ============== 39872.6 LDB: ============== END OF LOAD BALANCING =============== 39872.6 LDB: =============== DONE WITH MIGRATION ================ 39872.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39873 LDB: Largest compute 3084 load 0.043111 is 13.1% of average load 0.329328 LDB: Average compute 0.011261 is 3.4% of average load 0.329328 LDB: TIME 39873 LOAD: AVG 0.329328 MAX 0.354959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39873 LOAD: AVG 0.329328 MAX 0.354959 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39873 LOAD: AVG 0.329328 MAX 0.345591 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39873 LDB: =============== DONE WITH MIGRATION ================ 39873 Info: useSync: 1 useProxySync: 0 PRESSURE: 42987000 -441.066 169.043 361.668 169.043 376.435 400.39 361.668 400.39 -75.6569 GPRESSURE: 42987000 -453.685 59.8553 288.785 -25.3423 317.787 268.762 155.439 458.305 -5.16675 PRESSAVG: 42987000 10.9752 18.0646 14.8593 18.0646 -21.8522 -34.3196 14.8593 -34.3196 37.1194 GPRESSAVG: 42987000 10.069 17.6975 14.0123 19.5308 -22.297 -34.3103 16.3376 -33.9429 37.5578 TIMING: 42987000 CPU: 39874.8, 0.00929818/step Wall: 39874.8, 0.00929818/step, 18.1134 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42987000 1854.4553 10398.3199 6902.0063 79.8649 -81566.0742 642.1027 0.0000 0.0000 24415.9006 -37273.4246 310.2804 -61689.3252 -37095.2001 309.4303 -46.7627 -47.0217 350049.8892 8.7475 8.4433 PRESSURE: 42987500 -341.429 92.2469 -194.352 92.2469 -282.99 -227.907 -194.352 -227.907 -71.0454 GPRESSURE: 42987500 -143.516 -32.8633 -240.28 192.217 -360.006 -136.613 170.07 -203.074 -127.353 PRESSAVG: 42987500 -18.643 12.7608 33.0499 12.7608 -59.9798 -29.1589 33.0499 -29.1589 -4.23354 GPRESSAVG: 42987500 -18.6956 11.5457 33.7101 13.81 -60.1635 -28.6153 32.8376 -28.7862 -3.48621 TIMING: 42987500 CPU: 39879.5, 0.00930883/step Wall: 39879.5, 0.00930884/step, 18.1328 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42987500 1896.6384 10513.0386 6870.8131 97.5603 -81789.3786 725.1234 0.0000 0.0000 24540.3549 -37145.8500 311.8620 -61686.2049 -36965.4156 310.4635 -231.8217 -210.2915 349218.8669 -27.6188 -27.4484 PRESSURE: 42988000 -50.2078 -29.9907 -2.40453 -29.9907 -281.35 -116.9 -2.40453 -116.9 36.3252 GPRESSURE: 42988000 -14.159 16.8646 124.027 375.724 -253.842 -191.955 8.35744 -3.25758 8.48542 PRESSAVG: 42988000 7.52738 5.48348 17.5385 5.48348 -40.0206 13.9746 17.5385 13.9746 9.29673 GPRESSAVG: 42988000 8.33119 5.40523 15.8767 5.40413 -39.3445 15.3025 15.1807 13.8989 9.92394 TIMING: 42988000 CPU: 39884.1, 0.00935618/step Wall: 39884.1, 0.00935618/step, 18.2238 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42988000 1922.7626 10476.0554 6913.6525 88.8290 -81686.9471 745.0722 0.0000 0.0000 24530.0606 -37010.5149 311.7312 -61540.5754 -36825.8493 310.4476 -98.4109 -86.5050 348793.4897 -7.7322 -7.0298 LDB: ============= START OF LOAD BALANCING ============== 39887.5 LDB: ============== END OF LOAD BALANCING =============== 39887.5 LDB: =============== DONE WITH MIGRATION ================ 39887.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39887.9 LDB: Largest compute 3083 load 0.043076 is 13.1% of average load 0.327634 LDB: Average compute 0.011240 is 3.4% of average load 0.327634 LDB: TIME 39887.9 LOAD: AVG 0.327634 MAX 0.356487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39887.9 LOAD: AVG 0.327634 MAX 0.356487 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39887.9 LOAD: AVG 0.327634 MAX 0.345456 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39887.9 LDB: =============== DONE WITH MIGRATION ================ 39887.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42988500 153.597 -298.945 -75.3256 -298.945 218.599 -33.7863 -75.3256 -33.7863 279.453 GPRESSURE: 42988500 304.964 -197.878 -178.875 -233.366 243.954 -162.763 -174.79 -167.309 218.357 PRESSAVG: 42988500 -5.49494 -4.15528 -30.7362 -4.15528 -39.0004 -32.3547 -30.7362 -32.3547 -11.19 GPRESSAVG: 42988500 -5.30214 -4.7385 -30.4382 -3.81582 -38.2079 -32.8634 -33.3371 -32.7569 -11.2378 TIMING: 42988500 CPU: 39888.8, 0.00929619/step Wall: 39888.8, 0.00929619/step, 18.1056 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42988500 1823.2390 10540.3964 6836.7670 96.6643 -81215.1341 604.0702 0.0000 0.0000 24452.5100 -36861.4872 310.7457 -61313.9972 -36675.0851 311.0726 217.2164 255.7583 351611.5060 -18.5618 -18.2493 PRESSURE: 42989000 -511.61 -203.206 121.503 -203.206 -686.084 -126.482 121.503 -126.482 -277.086 GPRESSURE: 42989000 -454.256 -73.4075 321.154 -375.926 -685.101 -204.733 -112.607 -238.13 -288.298 PRESSAVG: 42989000 -38.2303 17.9876 11.0909 17.9876 -19.9872 -39.5817 11.0909 -39.5817 -6.75743 GPRESSAVG: 42989000 -38.1186 20.0209 12.3462 15.9319 -19.2324 -39.7377 11.8661 -38.2278 -6.44208 TIMING: 42989000 CPU: 39893.4, 0.00925188/step Wall: 39893.4, 0.00925188/step, 18.018 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42989000 1946.9191 10466.0337 6837.2483 98.3937 -81184.9692 425.8995 0.0000 0.0000 24578.9215 -36831.5535 312.3521 -61410.4749 -36647.5630 311.2413 -491.5937 -475.8853 350978.9665 -21.6583 -21.2644 PRESSURE: 42989500 230.895 69.8362 68.844 69.8362 -588.979 38.8705 68.844 38.8705 321.989 GPRESSURE: 42989500 145.199 7.98601 70.6936 35.8223 -471.48 5.58938 -8.68408 273.133 252.878 PRESSAVG: 42989500 7.42655 -3.39703 14.7766 -3.39703 50.0837 10.3776 14.7766 10.3776 -7.66632 GPRESSAVG: 42989500 5.3086 -3.35504 14.3145 -0.745634 49.5492 10.0564 14.0343 9.02608 -7.20137 TIMING: 42989500 CPU: 39898.1, 0.00936383/step Wall: 39898.1, 0.00936383/step, 18.2348 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42989500 1867.2781 10557.5823 6835.7325 98.3423 -81156.5620 509.6467 0.0000 0.0000 24554.8189 -36733.1612 312.0458 -61287.9801 -36558.3483 310.8038 -12.0316 -24.4675 350904.4954 16.6146 15.8855 LDB: ============= START OF LOAD BALANCING ============== 39902.4 LDB: ============== END OF LOAD BALANCING =============== 39902.4 LDB: =============== DONE WITH MIGRATION ================ 39902.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39902.8 LDB: Largest compute 1404 load 0.040796 is 12.4% of average load 0.328352 LDB: Average compute 0.011171 is 3.4% of average load 0.328352 LDB: TIME 39902.8 LOAD: AVG 0.328352 MAX 0.352367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39902.8 LOAD: AVG 0.328352 MAX 0.352367 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39902.8 LOAD: AVG 0.328352 MAX 0.346171 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39902.8 LDB: =============== DONE WITH MIGRATION ================ 39902.8 Info: useSync: 1 useProxySync: 0 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 334.692 -400.076 26.3111 -400.076 -239.046 -110.685 26.3111 -110.685 -16.1825 GPRESSURE: 42990000 331.995 -315.316 60.0241 -154.403 -192.673 25.3678 46.9339 -230.238 22.0507 PRESSAVG: 42990000 -33.0668 -63.3015 -14.6981 -63.3015 5.08429 10.1478 -14.6981 10.1478 0.445675 GPRESSAVG: 42990000 -34.2547 -66.7167 -13.8203 -62.5496 3.7784 10.5449 -13.7057 8.97094 0.010528 TIMING: 42990000 CPU: 39902.8, 0.00934368/step Wall: 39902.8, 0.00934368/step, 18.1942 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42990000 1906.9972 10490.6146 6890.4613 93.6234 -81378.5776 756.1842 0.0000 0.0000 24262.3714 -36978.3255 308.3294 -61240.6969 -36799.8340 310.6777 26.4878 53.7910 351314.0183 -9.1789 -10.1553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42990000 PRESSURE: 42990500 -171.31 -335.036 -79.8459 -335.036 -57.7883 246.358 -79.8459 246.358 -250.694 GPRESSURE: 42990500 -138.895 -209.102 -14.9309 -360.851 9.2707 172.708 -170.42 158.747 -319.256 PRESSAVG: 42990500 -44.2085 -40.7407 20.869 -40.7407 53.6328 0.851722 20.869 0.851721 -14.6976 GPRESSAVG: 42990500 -45.9747 -40.4584 19.9067 -40.2738 53.2516 0.334824 18.8942 1.26706 -13.8107 TIMING: 42990500 CPU: 39907.4, 0.00918962/step Wall: 39907.4, 0.00918962/step, 17.8929 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42990500 1943.1300 10478.7510 6868.4639 94.0327 -81559.7364 796.0902 0.0000 0.0000 24497.8996 -36881.3691 311.3225 -61379.2687 -36709.6406 310.3832 -159.9307 -149.6270 351984.9812 -1.7577 -2.1779 PRESSURE: 42991000 -459.744 -438.745 -289.682 -438.745 323.11 101.681 -289.682 101.681 -29.0063 GPRESSURE: 42991000 -359.699 -229.696 -284.104 -408.386 192.391 26.7434 -139.984 -36.3144 27.0718 PRESSAVG: 42991000 -71.8499 -19.3541 -52.9644 -19.3541 99.5087 34.9636 -52.9644 34.9636 26.5335 GPRESSAVG: 42991000 -71.6585 -19.1548 -52.2479 -19.4529 98.249 34.9554 -52.5834 35.0019 26.2897 TIMING: 42991000 CPU: 39912, 0.00923643/step Wall: 39912, 0.00923643/step, 17.9828 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42991000 1963.3209 10519.3595 6850.0561 86.7969 -81626.9914 731.7051 0.0000 0.0000 24312.3438 -37163.4092 308.9644 -61475.7530 -36985.8808 310.9893 -55.2133 -46.7454 349435.5331 18.0641 17.6268 LDB: ============= START OF LOAD BALANCING ============== 39917.2 LDB: ============== END OF LOAD BALANCING =============== 39917.2 LDB: =============== DONE WITH MIGRATION ================ 39917.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39917.6 LDB: Largest compute 3083 load 0.045524 is 13.8% of average load 0.329110 LDB: Average compute 0.011245 is 3.4% of average load 0.329110 LDB: TIME 39917.6 LOAD: AVG 0.32911 MAX 0.349982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39917.6 LOAD: AVG 0.32911 MAX 0.349982 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39917.6 LOAD: AVG 0.32911 MAX 0.346446 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39917.6 LDB: =============== DONE WITH MIGRATION ================ 39917.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42991500 -542.488 167.589 -300.254 167.589 65.0522 315.408 -300.254 315.408 -269.756 GPRESSURE: 42991500 -529.294 261.296 -246.778 98.0762 76.654 142.865 -219.654 332.714 -289.354 PRESSAVG: 42991500 -94.3267 8.6599 -2.10003 8.6599 98.1895 21.0431 -2.10003 21.0431 26.0214 GPRESSAVG: 42991500 -95.1398 7.89819 -0.789966 7.87045 97.8671 20.5393 -3.60144 22.2394 25.3427 TIMING: 42991500 CPU: 39916.6, 0.00926068/step Wall: 39916.6, 0.00926068/step, 18.0288 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42991500 1920.4441 10445.6717 6854.8014 83.5886 -81738.8592 739.1617 0.0000 0.0000 24354.7859 -37340.4057 309.5038 -61695.1916 -37156.6415 309.3888 -249.0637 -247.3315 351061.9193 9.9614 9.3567 PRESSURE: 42992000 -231.452 1.08536 -11.4949 1.08536 284.603 -109.285 -11.4949 -109.285 189.949 GPRESSURE: 42992000 -52.6354 88.9747 33.8984 25.8309 297.11 -158.637 81.7378 82.492 -2.02199 PRESSAVG: 42992000 -102.958 21.2171 -6.19912 21.2171 78.6171 -25.2281 -6.19912 -25.2281 2.26549 GPRESSAVG: 42992000 -103.182 21.1991 -6.07602 21.0758 80.9045 -24.7412 -6.39455 -28.0063 1.68277 TIMING: 42992000 CPU: 39921.2, 0.00925252/step Wall: 39921.2, 0.00925252/step, 18.0116 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42992000 1907.6232 10402.5836 6898.3752 83.3448 -81275.9994 541.7169 0.0000 0.0000 24437.9914 -37004.3642 310.5612 -61442.3556 -36828.9619 309.0792 81.0334 80.8174 351089.7755 -7.3585 -6.8650 PRESSURE: 42992500 133.174 229.769 176.077 229.769 -754.995 5.01202 176.077 5.01202 -533.124 GPRESSURE: 42992500 205.186 265.041 8.44017 258.849 -654.417 61.8317 177.854 -67.747 -622.506 PRESSAVG: 42992500 -7.59198 -21.4131 50.1688 -21.4131 71.363 -54.8614 50.1688 -54.8614 4.94723 GPRESSAVG: 42992500 -6.53135 -22.2527 50.3119 -23.8327 70.5364 -53.5551 50.8025 -55.825 4.58914 TIMING: 42992500 CPU: 39925.9, 0.00927573/step Wall: 39925.9, 0.00927572/step, 18.0555 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42992500 1925.9579 10465.3293 6880.9447 89.7480 -81552.7840 632.1483 0.0000 0.0000 24377.9728 -37180.6830 309.7985 -61558.6558 -36998.5323 309.6059 -384.9813 -357.2457 349670.7465 22.9061 22.8647 LDB: ============= START OF LOAD BALANCING ============== 39932.1 LDB: ============== END OF LOAD BALANCING =============== 39932.1 LDB: =============== DONE WITH MIGRATION ================ 39932.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39932.4 LDB: Largest compute 3084 load 0.043287 is 13.2% of average load 0.328972 LDB: Average compute 0.011228 is 3.4% of average load 0.328972 LDB: TIME 39932.4 LOAD: AVG 0.328972 MAX 0.352154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39932.4 LOAD: AVG 0.328972 MAX 0.352154 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39932.4 LOAD: AVG 0.328972 MAX 0.345538 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39932.4 LDB: =============== DONE WITH MIGRATION ================ 39932.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42993000 55.9739 14.5812 -211.395 14.5812 114.616 -109.497 -211.395 -109.497 -170.753 GPRESSURE: 42993000 77.5911 -61.3294 -238.385 194.013 158.012 45.8067 -124.646 -357.379 -160.553 PRESSAVG: 42993000 -17.5534 34.4031 3.96007 34.4031 54.8268 -25.5127 3.96007 -25.5127 27.0755 GPRESSAVG: 42993000 -16.6863 33.7315 3.88697 35.8968 56.4974 -25.7507 5.77538 -23.4675 27.1767 TIMING: 42993000 CPU: 39930.5, 0.00930698/step Wall: 39930.5, 0.00930699/step, 18.115 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42993000 1934.6044 10466.7814 6921.9748 86.8882 -81523.0659 736.0560 0.0000 0.0000 24261.6927 -37115.0685 308.3207 -61376.7611 -36947.0989 309.3505 -0.0545 25.0166 349556.5553 21.4496 22.3293 PRESSURE: 42993500 -50.9916 208.596 274.729 208.596 -488.564 19.2538 274.729 19.2538 -322.46 GPRESSURE: 42993500 -30.8192 148.719 304.916 129.609 -528.207 8.15337 164.747 162.709 -281.586 PRESSAVG: 42993500 -65.2338 40.6938 -29.2838 40.6938 21.8319 -47.8711 -29.2838 -47.8711 -12.9871 GPRESSAVG: 42993500 -63.0211 41.9433 -30.2178 41.8289 22.5533 -46.7685 -29.9377 -47.9402 -11.3682 TIMING: 42993500 CPU: 39935.2, 0.00930424/step Wall: 39935.2, 0.00930424/step, 18.1084 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42993500 1926.3650 10505.7802 6858.6353 100.2996 -81300.3003 650.2611 0.0000 0.0000 24233.5702 -37025.3889 307.9634 -61258.9591 -36846.3865 310.4617 -287.3386 -280.2038 352092.4109 -18.7963 -17.2787 PRESSURE: 42994000 411.442 -156.471 -368.218 -156.471 433.956 241.783 -368.218 241.783 -139.137 GPRESSURE: 42994000 361.152 -236.015 -255.565 25.2914 524.715 107.345 -260.823 234.783 -187.431 PRESSAVG: 42994000 -24.7232 57.5872 -51.2361 57.5872 55.09 -14.938 -51.2361 -14.938 22.6588 GPRESSAVG: 42994000 -24.4274 57.0653 -51.4573 56.9278 54.8951 -13.994 -54.0176 -12.9262 23.1469 TIMING: 42994000 CPU: 39939.8, 0.00931861/step Wall: 39939.8, 0.00931861/step, 18.1351 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42994000 1936.4874 10455.0197 6889.1366 86.4252 -81517.7567 771.4048 0.0000 0.0000 24390.9035 -36988.3796 309.9628 -61379.2831 -36817.6523 310.2808 235.4204 232.8121 349541.7690 17.6752 17.8716 PRESSURE: 42994500 -630.197 -217.688 144.555 -217.688 -220.959 -244.429 144.555 -244.429 -213.692 GPRESSURE: 42994500 -586.571 -388.416 -16.3471 -254.148 -248 -281.382 174.594 -193.506 -160.309 PRESSAVG: 42994500 -24.2288 -1.35253 -26.0937 -1.35253 45.2953 3.26578 -26.0937 3.26578 14.1704 GPRESSAVG: 42994500 -25.4654 -3.75971 -24.4219 -0.467203 45.5805 2.10158 -24.1526 1.92711 12.0617 TIMING: 42994500 CPU: 39944.5, 0.00928153/step Wall: 39944.5, 0.00928153/step, 18.0616 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42994500 1865.9027 10470.9768 6852.4937 88.7941 -81512.1934 613.7635 0.0000 0.0000 24471.3249 -37148.9377 310.9848 -61620.2626 -36982.8278 310.5476 -354.9493 -331.6268 350290.9014 11.7457 10.7256 LDB: ============= START OF LOAD BALANCING ============== 39946.9 LDB: ============== END OF LOAD BALANCING =============== 39946.9 LDB: =============== DONE WITH MIGRATION ================ 39947 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39947.3 LDB: Largest compute 454 load 0.040737 is 12.4% of average load 0.328948 LDB: Average compute 0.011221 is 3.4% of average load 0.328948 LDB: TIME 39947.3 LOAD: AVG 0.328948 MAX 0.354637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39947.3 LOAD: AVG 0.328948 MAX 0.354637 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39947.3 LOAD: AVG 0.328948 MAX 0.346653 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39947.3 LDB: =============== DONE WITH MIGRATION ================ 39947.3 Info: useSync: 1 useProxySync: 0 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 127.885 -124.799 -73.4533 -124.799 27.4839 -445.468 -73.4533 -445.468 -603.429 GPRESSURE: 42995000 123.714 -93.8977 -105.01 64.4641 20.7901 -436.852 35.7903 -321.288 -568.509 PRESSAVG: 42995000 -42.0264 20.9777 22.96 20.9777 74.9778 -11.1787 22.96 -11.1787 -17.245 GPRESSAVG: 42995000 -41.0057 21.4605 23.1473 21.6508 73.3122 -12.29 24.0535 -9.09231 -15.7684 TIMING: 42995000 CPU: 39949.1, 0.00928027/step Wall: 39949.1, 0.00928027/step, 18.0579 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42995000 1905.9438 10485.4289 6813.7279 93.4828 -81610.7982 771.0501 0.0000 0.0000 24311.5091 -37229.6556 308.9538 -61541.1646 -37057.2804 309.6441 -149.3533 -141.3350 350297.0063 5.2355 5.5127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42995000 PRESSURE: 42995500 -384.566 -87.123 -7.15006 -87.123 -296.019 -200.842 -7.15006 -200.842 -56.3951 GPRESSURE: 42995500 -379.583 -154.323 123.317 -63.7172 -289.986 -164.987 77.2412 -138.266 -71.9214 PRESSAVG: 42995500 -61.244 27.5966 -47.6788 27.5966 45.2597 -39.8253 -47.6788 -39.8253 12.6685 GPRESSAVG: 42995500 -61.4409 27.4902 -46.5802 26.5923 45.8197 -40.3464 -48.5168 -41.6686 12.2267 TIMING: 42995500 CPU: 39953.8, 0.00925795/step Wall: 39953.8, 0.00925795/step, 18.0131 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42995500 1928.4924 10332.2681 6794.7981 85.9882 -81510.1488 613.8407 0.0000 0.0000 24452.9793 -37301.7820 310.7516 -61754.7613 -37117.4622 309.5629 -245.6603 -247.1636 350980.8726 -1.1053 -1.1315 PRESSURE: 42996000 -143.342 -148.547 10.4862 -148.547 -132.882 161.006 10.4862 161.006 -373.286 GPRESSURE: 42996000 -77.7495 -139.348 -67.1279 -97.661 -283.851 118.254 90.1422 224.705 -202.376 PRESSAVG: 42996000 -53.381 58.2941 -45.2438 58.2941 39.697 36.1977 -45.2438 36.1977 2.25427 GPRESSAVG: 42996000 -53.7865 59.2869 -45.2957 58.9779 36.0081 36.0139 -45.1555 36.3821 4.46356 TIMING: 42996000 CPU: 39958.4, 0.00929272/step Wall: 39958.4, 0.00929272/step, 18.0795 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42996000 1887.6382 10334.6908 6850.6927 81.0141 -81274.8922 615.4510 0.0000 0.0000 24386.2826 -37119.1227 309.9041 -61505.4053 -36943.4213 310.0590 -216.5037 -187.9920 351403.4643 -3.8099 -4.4383 LDB: ============= START OF LOAD BALANCING ============== 39961.8 LDB: ============== END OF LOAD BALANCING =============== 39961.8 LDB: =============== DONE WITH MIGRATION ================ 39961.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39962.2 LDB: Largest compute 3084 load 0.042573 is 12.9% of average load 0.329559 LDB: Average compute 0.011242 is 3.4% of average load 0.329559 LDB: TIME 39962.2 LOAD: AVG 0.329559 MAX 0.356367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39962.2 LOAD: AVG 0.329559 MAX 0.356367 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39962.2 LOAD: AVG 0.329559 MAX 0.34709 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39962.2 LDB: =============== DONE WITH MIGRATION ================ 39962.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42996500 72.3434 60.4508 -312.297 60.4508 -180.265 -181.868 -312.297 -181.868 199.714 GPRESSURE: 42996500 80.7778 138.914 -264.021 171.385 -147.42 -126.947 -195.735 -335.496 108.328 PRESSAVG: 42996500 31.5624 56.4286 -16.7106 56.4286 16.1253 7.28596 -16.7106 7.28596 15.6844 GPRESSAVG: 42996500 31.9296 57.2925 -15.0697 56.066 17.0922 7.66413 -17.2123 9.32551 15.917 TIMING: 42996500 CPU: 39963.1, 0.00934463/step Wall: 39963.1, 0.00934463/step, 18.1792 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42996500 1888.1863 10407.1874 6872.5698 93.0690 -81417.0939 703.7190 0.0000 0.0000 24518.5965 -36933.7659 311.5855 -61452.3623 -36750.3018 309.5898 30.5975 13.8951 350828.9548 21.1240 21.6462 PRESSURE: 42997000 -353.054 36.7299 -237.373 36.7299 305.949 -91.9728 -237.373 -91.9728 -374.666 GPRESSURE: 42997000 -193.887 189.299 -315.053 2.56443 190.3 -305.983 -246.233 -65.3749 -319.4 PRESSAVG: 42997000 -0.511141 16.6868 -16.8811 16.6868 -20.3983 -38.7908 -16.8811 -38.7908 16.3456 GPRESSAVG: 42997000 0.385305 17.228 -18.9813 16.1425 -21.6264 -37.1519 -17.2816 -39.0723 15.7053 TIMING: 42997000 CPU: 39967.7, 0.00926059/step Wall: 39967.7, 0.00926059/step, 18.0144 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42997000 1917.3001 10371.8581 6853.7017 92.6888 -81598.1084 869.2747 0.0000 0.0000 24252.4128 -37240.8722 308.2028 -61493.2850 -37064.2792 309.6545 -140.5903 -107.6623 351392.4563 -1.5213 -1.8453 PRESSURE: 42997500 -892.253 301.895 16.3781 301.895 -206.944 132.13 16.3781 132.13 -120.392 GPRESSURE: 42997500 -837.151 155.559 -21.3231 174.082 -166.404 120.939 -140.859 125.139 -133.3 PRESSAVG: 42997500 -32.9609 -19.4016 -2.29736 -19.4016 -0.718772 38.8597 -2.29736 38.8597 -1.47876 GPRESSAVG: 42997500 -32.1173 -18.6758 -3.69367 -19.7013 0.638346 38.2627 -3.54422 41.314 -1.56801 TIMING: 42997500 CPU: 39972.4, 0.00929793/step Wall: 39972.4, 0.00929793/step, 18.0858 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42997500 1866.0488 10430.4197 6787.6075 98.2826 -81519.2415 692.3116 0.0000 0.0000 24450.9741 -37193.5972 310.7262 -61644.5712 -37016.3743 309.7015 -406.5298 -378.9517 351143.5014 -11.7195 -11.0156 LDB: ============= START OF LOAD BALANCING ============== 39976.7 LDB: ============== END OF LOAD BALANCING =============== 39976.7 LDB: =============== DONE WITH MIGRATION ================ 39976.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39977 LDB: Largest compute 1272 load 0.041848 is 12.8% of average load 0.327674 LDB: Average compute 0.011206 is 3.4% of average load 0.327674 LDB: TIME 39977 LOAD: AVG 0.327674 MAX 0.352279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39977 LOAD: AVG 0.327674 MAX 0.352279 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39977 LOAD: AVG 0.327674 MAX 0.344945 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39977 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39977 PRESSURE: 42998000 107.961 -41.8304 8.13271 -41.8304 -341.295 214.981 8.13271 214.981 -246.782 GPRESSURE: 42998000 153.703 -178.056 19.879 -33.5673 -330.982 225.434 -98.2342 113.938 -231.816 PRESSAVG: 42998000 23.9395 31.876 -37.8006 31.876 -30.7127 -18.3695 -37.8006 -18.3695 7.37631 GPRESSAVG: 42998000 24.9862 31.6174 -36.0689 30.7587 -30.9806 -15.5372 -37.1576 -17.409 6.97138 TIMING: 42998000 CPU: 39977, 0.00928436/step Wall: 39977, 0.00928436/step, 18.0581 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42998000 1910.6483 10384.2624 6884.0296 92.6368 -81192.5692 343.3249 0.0000 0.0000 24325.0514 -37252.6158 309.1259 -61577.6671 -37071.8951 310.3963 -160.0386 -136.3651 350111.8960 0.2011 0.3257 PRESSURE: 42998500 104.215 -173.743 -288.31 -173.743 242.698 -129.572 -288.31 -129.572 -654.604 GPRESSURE: 42998500 183.219 -151.381 -160.337 -87.0956 162.544 -22.0227 -197.7 56.0061 -653.268 PRESSAVG: 42998500 25.1914 54.0258 -16.0891 54.0258 34.307 -30.6458 -16.0891 -30.6458 25.8944 GPRESSAVG: 42998500 24.7607 56.2076 -16.5479 55.0917 35.3722 -33.1896 -18.2991 -30.4314 24.6367 TIMING: 42998500 CPU: 39981.6, 0.00925189/step Wall: 39981.6, 0.00925189/step, 17.9936 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42998500 1873.8794 10425.8154 6790.4320 96.9225 -81393.3421 434.0641 0.0000 0.0000 24394.8306 -37377.3982 310.0127 -61772.2288 -37195.1833 309.3158 -102.5634 -102.5016 350158.8392 28.4643 28.2565 PRESSURE: 42999000 63.6897 495.587 117.451 495.587 459.482 262.81 117.451 262.81 951.489 GPRESSURE: 42999000 227.204 406.995 204.014 456.674 453.579 252.227 -119.016 155.038 787.07 PRESSAVG: 42999000 -22.979 -7.67641 31.2389 -7.67641 -3.93039 -91.5376 31.2389 -91.5376 6.89573 GPRESSAVG: 42999000 -23.9484 -8.56983 31.2417 -7.87934 -4.7263 -89.5236 29.985 -91.9205 7.38377 TIMING: 42999000 CPU: 39986.3, 0.00929551/step Wall: 39986.3, 0.00929551/step, 18.0772 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42999000 1866.7040 10342.7576 6824.6158 96.8209 -81783.7214 773.4275 0.0000 0.0000 24268.0742 -37611.3213 308.4018 -61879.3955 -37439.1494 308.2177 491.5534 489.2842 347963.7416 -6.6712 -7.0970 LDB: ============= START OF LOAD BALANCING ============== 39991.5 LDB: ============== END OF LOAD BALANCING =============== 39991.5 LDB: =============== DONE WITH MIGRATION ================ 39991.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39991.9 LDB: Largest compute 3084 load 0.050992 is 15.4% of average load 0.330466 LDB: Average compute 0.011302 is 3.4% of average load 0.330466 LDB: TIME 39991.9 LOAD: AVG 0.330466 MAX 0.352714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 39991.9 LOAD: AVG 0.330466 MAX 0.352714 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 39991.9 LOAD: AVG 0.330466 MAX 0.348407 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 39991.9 LDB: =============== DONE WITH MIGRATION ================ 39991.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42999500 -104.193 -125.14 -189.278 -125.14 -477.201 -261.955 -189.278 -261.955 249.8 GPRESSURE: 42999500 85.8738 -253.653 -57.217 -79.3173 -518.269 -193.098 -346.986 -184.65 144.989 PRESSAVG: 42999500 -53.2049 24.0862 38.344 24.0862 66.4161 -6.02527 38.344 -6.02527 20.9942 GPRESSAVG: 42999500 -51.8131 24.2818 39.9334 23.3079 66.7506 -7.04034 36.3636 -5.36358 21.0296 TIMING: 42999500 CPU: 39990.9, 0.00931827/step Wall: 39990.9, 0.00931827/step, 18.1202 hours remaining, 3901.523438 MB of memory in use. ENERGY: 42999500 1852.0657 10368.6132 6829.0796 87.0796 -81713.4986 762.8637 0.0000 0.0000 24257.2341 -37556.5626 308.2641 -61813.7968 -37368.1012 307.9499 -110.5314 -95.8017 349434.4535 11.4018 11.9890 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 -366.568 117.688 -273.865 117.688 193.315 -34.0715 -273.865 -34.0715 162.016 GPRESSURE: 43000000 -172.47 137.212 -352.522 103.727 171.072 58.9916 -243.115 -80.7075 80.5979 PRESSAVG: 43000000 15.2386 2.61124 -23.0835 2.61124 -44.4532 44.2873 -23.0835 44.2873 24.4751 GPRESSAVG: 43000000 16.6174 3.07145 -22.8217 1.92755 -43.6174 44.8107 -23.6951 40.6353 24.1473 TIMING: 43000000 CPU: 39995.6, 0.0092839/step Wall: 39995.6, 0.0092839/step, 18.052 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43000000 1923.6020 10335.7973 6840.9380 106.0937 -81346.6094 410.5465 0.0000 0.0000 24488.9600 -37240.6718 311.2089 -61729.6317 -37065.3118 308.5601 -3.7458 26.3998 350414.4073 -1.5798 -0.9509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000000 PRESSURE: 43000500 -94.9252 49.2847 467.112 49.2847 413.999 56.1933 467.112 56.1933 90.3059 GPRESSURE: 43000500 72.4973 9.69197 447 -66.637 380.753 156.753 314.872 139.558 27.111 PRESSAVG: 43000500 -48.0002 53.5464 44.1384 53.5464 72.2515 27.0456 44.1384 27.0456 -14.5728 GPRESSAVG: 43000500 -46.8599 52.9675 42.3822 53.0436 71.7319 26.1108 45.3445 27.3526 -15.2762 TIMING: 43000500 CPU: 40000.2, 0.00920439/step Wall: 40000.2, 0.00920439/step, 17.8962 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43000500 1915.3868 10568.8215 6788.5008 82.1949 -81642.9069 871.5870 0.0000 0.0000 24344.9107 -37071.5052 309.3783 -61416.4159 -36905.9175 310.2560 136.4600 160.1206 351185.8963 3.2262 3.1986 LDB: ============= START OF LOAD BALANCING ============== 40006.3 LDB: ============== END OF LOAD BALANCING =============== 40006.3 LDB: =============== DONE WITH MIGRATION ================ 40006.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40006.7 LDB: Largest compute 3084 load 0.042785 is 13.0% of average load 0.328055 LDB: Average compute 0.011191 is 3.4% of average load 0.328055 LDB: TIME 40006.7 LOAD: AVG 0.328055 MAX 0.352737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40006.7 LOAD: AVG 0.328055 MAX 0.352737 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40006.7 LOAD: AVG 0.328055 MAX 0.345503 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40006.7 LDB: =============== DONE WITH MIGRATION ================ 40006.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43001000 419.044 193.727 118.915 193.727 175.006 6.9945 118.915 6.9945 450.222 GPRESSURE: 43001000 393.869 141.168 185.375 206.291 169.522 34.249 95.5528 -101.106 487.414 PRESSAVG: 43001000 -38.8713 42.3078 -20.6309 42.3078 37.4405 -29.5512 -20.6309 -29.5512 7.61997 GPRESSAVG: 43001000 -38.9543 41.4864 -22.3562 40.8868 37.1499 -28.4568 -19.0762 -27.9165 8.08881 TIMING: 43001000 CPU: 40004.8, 0.00927867/step Wall: 40004.8, 0.00927867/step, 18.0393 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43001000 1941.3218 10439.7123 6802.2551 93.3082 -81491.1585 559.2378 0.0000 0.0000 24468.5490 -37186.7743 310.9495 -61655.3233 -37011.7178 310.1950 348.0905 350.2685 351543.6242 2.0631 2.0948 PRESSURE: 43001500 323.276 -66.2173 37.3813 -66.2173 -186.163 -185.776 37.3813 -185.776 354.117 GPRESSURE: 43001500 238.417 16.4348 127.611 77.9754 -190.805 -215.981 80.6946 -202.86 414.867 PRESSAVG: 43001500 -82.7728 39.2659 35.0918 39.2659 45.3273 18.9644 35.0918 18.9644 -1.5742 GPRESSAVG: 43001500 -84.7443 38.0177 36.9897 40.9553 45.3738 21.2037 35.2452 21.4113 -2.89721 TIMING: 43001500 CPU: 40009.5, 0.00929385/step Wall: 40009.5, 0.00929385/step, 18.0675 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43001500 1936.6878 10360.4888 6881.9348 85.2021 -81591.2540 783.8358 0.0000 0.0000 24351.2563 -37191.8483 309.4589 -61543.1046 -37013.3729 309.3777 163.7432 154.1597 351093.7975 -13.0065 -14.0893 PRESSURE: 43002000 506.732 234.54 195.631 234.54 -4.94515 99.6061 195.631 99.6061 -262.174 GPRESSURE: 43002000 384.558 249.006 170.126 220.99 163.331 179.304 169.477 -102.631 -255.555 PRESSAVG: 43002000 -3.62282 95.2132 19.3448 95.2132 5.41269 23.688 19.3448 23.688 -5.29896 GPRESSAVG: 43002000 -5.07179 95.602 20.4815 92.4098 6.17751 23.3343 17.1103 24.21 -5.46588 TIMING: 43002000 CPU: 40014.1, 0.00921155/step Wall: 40014.1, 0.00921155/step, 17.9062 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43002000 1881.5887 10513.0345 6810.8099 94.9712 -81548.9463 691.9477 0.0000 0.0000 24453.2265 -37103.3679 310.7548 -61556.5944 -36923.4498 309.7077 79.8710 97.4447 350029.1535 -1.1697 -1.4534 PRESSURE: 43002500 105.866 -185.954 283.721 -185.954 155.285 -397.029 283.721 -397.029 179.797 GPRESSURE: 43002500 115.742 -329.678 166.384 -262.692 177.228 -377.274 274.124 -586.208 225.701 PRESSAVG: 43002500 8.0774 9.61061 38.4923 9.61061 -33.5274 -22.3503 38.4923 -22.3503 24.1255 GPRESSAVG: 43002500 8.21237 11.6474 36.9292 10.0665 -33.5622 -23.1183 38.8634 -23.7855 23.0927 TIMING: 43002500 CPU: 40018.7, 0.00918843/step Wall: 40018.7, 0.00918843/step, 17.86 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43002500 1849.1142 10551.0779 6774.2873 92.7899 -81204.8168 572.3716 0.0000 0.0000 24346.9843 -37018.1916 309.4046 -61365.1758 -36844.5727 310.1115 146.9827 172.8905 350722.7936 -0.4415 -0.7524 LDB: ============= START OF LOAD BALANCING ============== 40021.1 LDB: ============== END OF LOAD BALANCING =============== 40021.1 LDB: =============== DONE WITH MIGRATION ================ 40021.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40021.5 LDB: Largest compute 1338 load 0.044166 is 13.4% of average load 0.328883 LDB: Average compute 0.011251 is 3.4% of average load 0.328883 LDB: TIME 40021.5 LOAD: AVG 0.328883 MAX 0.353339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40021.5 LOAD: AVG 0.328883 MAX 0.353339 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40021.5 LOAD: AVG 0.328883 MAX 0.346009 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40021.5 LDB: =============== DONE WITH MIGRATION ================ 40021.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43003000 160.118 105.39 120.182 105.39 -458.831 -72.8498 120.182 -72.8498 -116.646 GPRESSURE: 43003000 106.566 -174.068 81.9165 172.499 -403.364 -74.0267 188.217 47.3044 -82.861 PRESSAVG: 43003000 -21.4397 31.3992 19.7326 31.3992 -11.3123 -66.2196 19.7326 -66.2196 -24.8284 GPRESSAVG: 43003000 -20.1806 32.7237 19.9547 29.4326 -10.6153 -67.3639 20.5194 -64.1031 -25.0399 TIMING: 43003000 CPU: 40023.3, 0.00925783/step Wall: 40023.3, 0.00925783/step, 17.9936 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43003000 1890.5472 10350.2090 6853.3234 90.3085 -81133.6528 432.7634 0.0000 0.0000 24507.0248 -37009.4765 311.4385 -61516.5013 -36822.0646 309.8956 -138.4530 -126.5531 352336.8973 -19.1935 -18.6119 PRESSURE: 43003500 217.287 -102.018 -256.835 -102.018 -447.409 112.894 -256.835 112.894 -256.254 GPRESSURE: 43003500 199.701 -132.299 -136.065 134.522 -342.163 87.8974 -31.3709 -180.928 -315.523 PRESSAVG: 43003500 -68.1005 -23.0151 19.8035 -23.0151 44.393 62.8617 19.8035 62.8617 14.4708 GPRESSAVG: 43003500 -69.8968 -22.5863 19.3234 -24.6427 43.5364 64.1981 21.627 62.0601 14.3112 TIMING: 43003500 CPU: 40027.9, 0.00925976/step Wall: 40027.9, 0.00925976/step, 17.9961 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43003500 1926.6953 10513.8871 6850.3405 96.0637 -81402.4527 610.6626 0.0000 0.0000 24419.9830 -36984.8206 310.3323 -61404.8036 -36808.2152 311.3214 -162.1253 -152.6617 351987.7157 -3.0789 -4.0164 PRESSURE: 43004000 -237.848 -361.765 -32.8196 -361.765 -165.951 32.2239 -32.8196 32.2239 146.088 GPRESSURE: 43004000 -190.897 -248.594 80.4452 -231.571 -15.9582 0.200728 -58.9968 -93.5199 69.6116 PRESSAVG: 43004000 77.4506 -27.1774 22.9925 -27.1774 25.187 36.2342 22.9925 36.2342 16.6902 GPRESSAVG: 43004000 76.2858 -28.1193 22.7588 -24.7502 25.9122 36.967 22.2616 33.4174 16.7212 TIMING: 43004000 CPU: 40032.6, 0.00932643/step Wall: 40032.6, 0.00932643/step, 18.1244 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43004000 1948.2236 10428.3561 6832.1530 79.1595 -81209.2427 489.9556 0.0000 0.0000 24294.0212 -37137.3737 308.7316 -61431.3949 -36962.5754 310.9385 -85.9034 -45.7478 351303.9334 39.7759 39.6397 LDB: ============= START OF LOAD BALANCING ============== 40036 LDB: ============== END OF LOAD BALANCING =============== 40036 LDB: =============== DONE WITH MIGRATION ================ 40036 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40036.3 LDB: Largest compute 1040 load 0.042242 is 12.8% of average load 0.328814 LDB: Average compute 0.011162 is 3.4% of average load 0.328814 LDB: TIME 40036.3 LOAD: AVG 0.328814 MAX 0.355751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40036.3 LOAD: AVG 0.328814 MAX 0.355751 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40036.3 LOAD: AVG 0.328814 MAX 0.346331 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40036.4 LDB: =============== DONE WITH MIGRATION ================ 40036.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43004500 183.713 -51.3257 -59.632 -51.3257 387.356 -88.5861 -59.632 -88.5861 49.7742 GPRESSURE: 43004500 249.402 -21.4155 -60.2021 -89.4582 451.105 -138.978 131.765 -21.2203 -6.58079 PRESSAVG: 43004500 17.2438 -10.6969 80.973 -10.6969 -64.756 17.6632 80.973 17.6632 -24.0507 GPRESSAVG: 43004500 18.5255 -11.4012 81.2856 -10.9752 -65.2396 16.0541 79.2019 16.7104 -23.7272 TIMING: 43004500 CPU: 40037.2, 0.00929553/step Wall: 40037.2, 0.00929553/step, 18.063 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43004500 1903.5717 10554.8675 6844.8633 108.3043 -81778.6708 938.8334 0.0000 0.0000 24416.9205 -37011.3100 310.2934 -61428.2305 -36841.9554 310.1258 206.9480 231.3087 350413.2733 -23.8543 -23.4804 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 -73.6493 24.724 69.7837 24.724 -703.55 38.4437 69.7837 38.4437 115.108 GPRESSURE: 43005000 109.941 60.0253 101.248 40.2525 -746.014 15.4312 199.051 95.209 46.228 PRESSAVG: 43005000 31.8766 40.1813 11.1107 40.1813 32.9787 51.3324 11.1107 51.3324 7.75897 GPRESSAVG: 43005000 32.8718 40.7637 11.8234 35.4365 33.7846 48.626 11.9998 50.6422 9.4159 TIMING: 43005000 CPU: 40041.9, 0.0093052/step Wall: 40041.9, 0.0093052/step, 18.0805 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43005000 1876.6421 10483.9997 6853.2180 82.6986 -81391.8780 576.4238 0.0000 0.0000 24417.4376 -37101.4583 310.3000 -61518.8959 -36925.2067 310.1120 -220.6971 -196.6150 351948.8015 24.2048 25.3575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43005000 PRESSURE: 43005500 -107.902 278.375 -323.238 278.375 -439.54 138.546 -323.238 138.546 -185.761 GPRESSURE: 43005500 -36.205 170.369 -319.322 219.904 -494.853 70.5782 -169.776 271.154 -185.834 PRESSAVG: 43005500 -3.51138 -29.0075 31.9204 -29.0075 -29.0846 120.454 31.9204 120.454 40.5847 GPRESSAVG: 43005500 -3.01663 -29.6872 31.462 -29.1897 -28.7677 119.739 30.4368 122.055 41.7755 TIMING: 43005500 CPU: 40046.5, 0.00922019/step Wall: 40046.5, 0.00922019/step, 17.9141 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43005500 1914.4578 10404.9904 6871.2972 91.9987 -81774.4510 886.9876 0.0000 0.0000 24475.6785 -37129.0406 311.0401 -61604.7191 -36957.9597 310.2706 -244.4009 -238.9641 351356.6544 2.6629 3.3304 LDB: ============= START OF LOAD BALANCING ============== 40050.8 LDB: ============== END OF LOAD BALANCING =============== 40050.8 LDB: =============== DONE WITH MIGRATION ================ 40050.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40051.2 LDB: Largest compute 3084 load 0.043722 is 13.3% of average load 0.328462 LDB: Average compute 0.011205 is 3.4% of average load 0.328462 LDB: TIME 40051.2 LOAD: AVG 0.328462 MAX 0.352154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40051.2 LOAD: AVG 0.328462 MAX 0.352154 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40051.2 LOAD: AVG 0.328462 MAX 0.345596 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40051.2 LDB: =============== DONE WITH MIGRATION ================ 40051.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43006000 240.013 -47.6891 244.255 -47.6891 205.122 147.965 244.255 147.965 268.611 GPRESSURE: 43006000 182.748 -27.5217 166.079 58.5444 281.575 163.337 104.121 138.047 299.344 PRESSAVG: 43006000 18.6893 5.35397 -30.2159 5.35397 -17.8284 44.7164 -30.2159 44.7164 17.9239 GPRESSAVG: 43006000 19.279 7.0623 -29.6494 6.28592 -17.1979 47.0323 -30.8775 43.9286 18.2592 TIMING: 43006000 CPU: 40051.2, 0.00932728/step Wall: 40051.2, 0.00932728/step, 18.1208 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43006000 1910.1097 10527.8317 6842.1415 84.9504 -81044.1141 609.4904 0.0000 0.0000 24352.9897 -36716.6007 309.4810 -61069.5904 -36546.1643 310.9351 237.9153 254.5557 350938.3057 6.2616 6.7801 PRESSURE: 43006500 -156.851 208.553 -149.847 208.553 -494.003 391.568 -149.847 391.568 -162.347 GPRESSURE: 43006500 -122.781 223.379 85.5719 276.105 -334.468 558.097 -177.455 384.311 -332.432 PRESSAVG: 43006500 -45.8956 46.9316 0.708912 46.9317 -5.76726 37.1224 0.708912 37.1224 -8.32016 GPRESSAVG: 43006500 -46.4031 46.6792 -1.01834 47.999 -6.89243 37.5545 0.481905 36.5635 -8.74664 TIMING: 43006500 CPU: 40055.8, 0.00928922/step Wall: 40055.8, 0.00928922/step, 18.0456 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43006500 1882.7290 10525.4904 6844.7219 82.3092 -81389.3608 654.3960 0.0000 0.0000 24644.2578 -36755.4566 313.1824 -61399.7144 -36580.4469 311.2609 -271.0671 -263.2269 350604.2918 -19.9943 -20.6807 PRESSURE: 43007000 -406.571 171.685 33.5897 171.685 -157.277 -83.3762 33.5897 -83.3762 -10.8039 GPRESSURE: 43007000 -444.752 328.344 137.451 35.1513 -157.732 -8.07796 63.8444 -358.394 110.901 PRESSAVG: 43007000 -6.567 -8.43788 -3.39181 -8.43788 3.17598 -2.89436 -3.39181 -2.89436 18.8948 GPRESSAVG: 43007000 -7.81067 -8.18385 -3.55824 -8.09538 1.23859 -4.45824 -3.48948 -2.03907 19.6652 TIMING: 43007000 CPU: 40060.5, 0.00932449/step Wall: 40060.5, 0.00932449/step, 18.1128 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43007000 1863.5738 10360.6896 6911.4563 110.4168 -81262.2620 554.9389 0.0000 0.0000 24610.9317 -36850.2549 312.7589 -61461.1866 -36676.1500 311.0919 -191.5507 -163.8613 350038.7934 5.1679 4.3644 LDB: ============= START OF LOAD BALANCING ============== 40065.7 LDB: ============== END OF LOAD BALANCING =============== 40065.7 LDB: =============== DONE WITH MIGRATION ================ 40065.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40066.1 LDB: Largest compute 1338 load 0.042572 is 12.9% of average load 0.329333 LDB: Average compute 0.011226 is 3.4% of average load 0.329333 LDB: TIME 40066.1 LOAD: AVG 0.329333 MAX 0.356887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40066.1 LOAD: AVG 0.329333 MAX 0.356887 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40066.1 LOAD: AVG 0.329333 MAX 0.346979 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40066.1 LDB: =============== DONE WITH MIGRATION ================ 40066.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43007500 -51.3611 438.2 -14.2366 438.2 -90.4234 74.8397 -14.2366 74.8397 -402.412 GPRESSURE: 43007500 -80.9179 317.394 -104.384 334.883 -15.9468 -50.7449 34.2651 152.473 -368.235 PRESSAVG: 43007500 15.3776 74.5098 40.1042 74.5098 0.737493 -21.2431 40.1042 -21.2431 -18.6825 GPRESSAVG: 43007500 15.0102 75.044 40.7657 74.3502 3.48199 -19.3721 42.8415 -22.6536 -19.0653 TIMING: 43007500 CPU: 40065.1, 0.00931718/step Wall: 40065.1, 0.00931718/step, 18.0973 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43007500 1886.0121 10306.2819 6844.6576 87.9716 -80903.4678 422.2395 0.0000 0.0000 24336.3886 -37019.9164 309.2700 -61356.3050 -36840.6048 309.5163 -181.3989 -155.0332 350584.9649 -0.8558 -0.1911 PRESSURE: 43008000 162.841 191.728 81.5889 191.728 90.6053 72.3204 81.5889 72.3204 681.957 GPRESSURE: 43008000 85.7461 170.29 -17.5429 154.364 173.524 55.6827 56.0935 120.28 745.399 PRESSAVG: 43008000 62.7831 53.9956 -49.0616 53.9956 -32.8012 25.1041 -49.0616 25.1041 21.8639 GPRESSAVG: 43008000 62.7669 53.3985 -48.2685 53.5212 -32.6645 25.1715 -51.8569 24.6712 21.8242 TIMING: 43008000 CPU: 40069.8, 0.00936958/step Wall: 40069.8, 0.00936958/step, 18.1978 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43008000 1902.5194 10448.7177 6865.1292 83.9648 -81423.3074 594.5069 0.0000 0.0000 24603.4447 -36925.0248 312.6638 -61528.4695 -36753.7306 310.0156 311.8011 334.8896 349441.1486 17.2819 17.3089 PRESSURE: 43008500 -117.098 -0.925799 92.1585 -0.925799 176.677 81.87 92.1585 81.87 -449.551 GPRESSURE: 43008500 -83.9237 -79.1613 197.764 -68.9962 145.323 -2.67119 200.569 105.816 -372.212 PRESSAVG: 43008500 -56.4031 11.7779 20.3618 11.7779 -2.73957 8.81911 20.3618 8.81911 -12.7092 GPRESSAVG: 43008500 -57.6798 12.7262 20.7739 11.32 -2.41632 8.03647 21.3008 8.62657 -12.7273 TIMING: 43008500 CPU: 40074.5, 0.00929484/step Wall: 40074.5, 0.00929484/step, 18.0514 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43008500 1891.7776 10338.6340 6836.0211 93.3195 -81198.2865 543.1707 0.0000 0.0000 24341.3089 -37154.0547 309.3325 -61495.3636 -36971.3008 309.7366 -129.9904 -103.6041 350093.2596 -23.9506 -24.2745 LDB: ============= START OF LOAD BALANCING ============== 40080.6 LDB: ============== END OF LOAD BALANCING =============== 40080.6 LDB: =============== DONE WITH MIGRATION ================ 40080.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40081 LDB: Largest compute 3083 load 0.042778 is 12.9% of average load 0.330436 LDB: Average compute 0.011257 is 3.4% of average load 0.330436 LDB: TIME 40081 LOAD: AVG 0.330436 MAX 0.355865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40081 LOAD: AVG 0.330436 MAX 0.355865 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40081 LOAD: AVG 0.330436 MAX 0.347872 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40081 LDB: =============== DONE WITH MIGRATION ================ 40081 Info: useSync: 1 useProxySync: 0 PRESSURE: 43009000 261.062 133.168 -135.427 133.168 -136.13 -14.1544 -135.427 -14.1544 290.533 GPRESSURE: 43009000 279.58 27.2856 -117.314 284.345 -79.7635 47.5214 16.9959 67.4763 243.914 PRESSAVG: 43009000 -5.25279 58.0372 68.153 58.0372 16.6939 -6.79569 68.153 -6.79569 5.41722 GPRESSAVG: 43009000 -5.05416 56.7678 68.331 59.8071 17.4018 -8.31515 68.9181 -6.25537 4.71778 TIMING: 43009000 CPU: 40079.1, 0.00933089/step Wall: 40079.1, 0.00933089/step, 18.1201 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43009000 1878.1435 10260.3969 6901.9602 86.4653 -81515.8943 593.1972 0.0000 0.0000 24495.0454 -37300.6857 311.2862 -61795.7312 -37128.5112 309.2339 138.4883 147.9102 350288.1264 5.6194 5.6885 PRESSURE: 43009500 -452.165 -69.1823 66.1033 -69.1823 -193.478 -40.8204 66.1033 -40.8204 -500.115 GPRESSURE: 43009500 -381.835 18.3664 174.871 -36.3197 -271.42 -136.299 5.71199 -59.1457 -472.137 PRESSAVG: 43009500 -2.67416 54.2187 25.9113 54.2187 -21.0431 -23.6733 25.9113 -23.6733 -20.0269 GPRESSAVG: 43009500 -2.38879 54.842 26.5734 55.9064 -19.7749 -24.8463 28.6143 -24.6773 -19.9671 TIMING: 43009500 CPU: 40083.7, 0.00924972/step Wall: 40083.7, 0.00924972/step, 17.9612 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43009500 1908.9519 10431.7230 6869.1032 89.2113 -81525.8430 554.1419 0.0000 0.0000 24550.8217 -37121.8900 311.9950 -61672.7116 -36940.0154 310.0925 -381.9192 -375.1307 350130.5579 -14.5814 -14.0436 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 256.337 329.16 163.808 329.16 886.836 29.1916 163.808 29.1916 228.365 GPRESSURE: 43010000 445.465 229.499 217.26 214.892 670.79 144.591 243.032 -86.8214 344.702 PRESSAVG: 43010000 11.6708 2.0766 27.7979 2.0766 13.3818 25.4503 27.7979 25.4503 17.1941 GPRESSAVG: 43010000 13.041 2.76369 27.8334 1.06857 13.5233 27.5295 25.5004 26.0889 17.7952 TIMING: 43010000 CPU: 40088.4, 0.00929832/step Wall: 40088.4, 0.00929833/step, 18.0542 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43010000 1898.5575 10524.4523 6895.8025 93.5553 -81661.5230 755.3344 0.0000 0.0000 24377.1395 -37116.6815 309.7879 -61493.8210 -36936.2894 310.4340 457.1790 486.9855 350649.1981 14.0822 14.7865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43010000 PRESSURE: 43010500 128.894 182.122 -61.639 182.122 -687.382 -59.9367 -61.639 -59.9367 -46.3127 GPRESSURE: 43010500 115.444 293.505 10.3725 51.5526 -676.04 -159.391 -234.811 -227.425 69.2256 PRESSAVG: 43010500 21.5721 -19.8541 19.9884 -19.8541 -39.6088 20.7617 19.9884 20.7617 -20.5198 GPRESSAVG: 43010500 20.6027 -17.9763 20.6527 -21.3251 -39.8249 21.9231 22.0652 19.4814 -20.4668 TIMING: 43010500 CPU: 40093, 0.00926825/step Wall: 40093, 0.00926825/step, 17.9946 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43010500 1941.6103 10345.2967 6833.2553 89.9962 -81399.3171 694.2898 0.0000 0.0000 24639.7714 -36855.0975 313.1254 -61494.8688 -36673.2208 310.6368 -201.6005 -163.7900 349832.5777 -12.8522 -13.2297 LDB: ============= START OF LOAD BALANCING ============== 40095.5 LDB: ============== END OF LOAD BALANCING =============== 40095.5 LDB: =============== DONE WITH MIGRATION ================ 40095.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40095.9 LDB: Largest compute 3084 load 0.045155 is 13.7% of average load 0.328761 LDB: Average compute 0.011215 is 3.4% of average load 0.328761 LDB: TIME 40095.9 LOAD: AVG 0.328761 MAX 0.353094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40095.9 LOAD: AVG 0.328761 MAX 0.353094 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40095.9 LOAD: AVG 0.328761 MAX 0.345828 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40095.9 LDB: =============== DONE WITH MIGRATION ================ 40095.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43011000 58.3833 -338.404 8.78211 -338.404 178.733 -406.596 8.78211 -406.596 -218.731 GPRESSURE: 43011000 265.864 -311.442 112.607 -325.157 240.004 -436.851 -65.5052 -213.587 -425.547 PRESSAVG: 43011000 38.2066 -4.01858 -14.8438 -4.01858 -23.5175 35.1847 -14.8438 35.1847 28.7122 GPRESSAVG: 43011000 36.0596 -3.81216 -16.5519 -3.99835 -24.4571 34.3318 -14.2598 38.3888 29.3503 TIMING: 43011000 CPU: 40097.7, 0.00925566/step Wall: 40097.7, 0.00925566/step, 17.9688 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43011000 1946.9903 10442.0076 6844.6547 102.2733 -81298.8179 563.5492 0.0000 0.0000 24476.7760 -36922.5668 311.0541 -61399.3428 -36744.1293 311.6014 6.1285 26.7738 350706.6391 14.4671 13.6509 PRESSURE: 43011500 -291.592 75.787 -105.234 75.787 -288.121 -13.374 -105.234 -13.374 100.561 GPRESSURE: 43011500 -141.634 74.3134 84.9629 108.977 -273.135 57.8581 37.2303 150.269 -1.62024 PRESSAVG: 43011500 -0.474795 -7.55223 15.6532 -7.55223 46.7601 26.214 15.6532 26.214 -31.0662 GPRESSAVG: 43011500 -0.479817 -8.37649 15.6133 -6.83181 44.8688 26.4913 13.4106 24.2246 -29.978 TIMING: 43011500 CPU: 40102.3, 0.00923841/step Wall: 40102.3, 0.00923841/step, 17.9341 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43011500 1935.5142 10458.8634 6914.5850 79.0616 -81331.5110 459.4912 0.0000 0.0000 24396.4286 -37087.5670 310.0330 -61483.9956 -36902.5373 310.2725 -159.7174 -138.7963 349515.8597 5.0730 4.8037 PRESSURE: 43012000 28.9546 -71.2121 -191.454 -71.2121 -253.156 -53.9716 -191.454 -53.9716 168.18 GPRESSURE: 43012000 46.0755 89.1812 -58.876 -78.8787 -62.19 -181.299 -135.938 -160.292 68.3155 PRESSAVG: 43012000 -30.6012 -31.4653 -6.58952 -31.4653 2.90762 30.3776 -6.58952 30.3776 -17.9273 GPRESSAVG: 43012000 -30.9139 -31.1997 -6.56652 -33.655 3.16299 28.1178 -5.84509 30.6256 -18.331 TIMING: 43012000 CPU: 40106.9, 0.00924234/step Wall: 40106.9, 0.00924234/step, 17.9404 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43012000 1938.9043 10460.1847 6851.2111 93.3877 -81358.1313 549.5863 0.0000 0.0000 24435.1039 -37029.7534 310.5245 -61464.8572 -36849.7250 310.9367 -18.6738 17.4004 351002.2158 -15.2069 -15.3606 LDB: ============= START OF LOAD BALANCING ============== 40110.3 LDB: ============== END OF LOAD BALANCING =============== 40110.3 LDB: =============== DONE WITH MIGRATION ================ 40110.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40110.6 LDB: Largest compute 454 load 0.042266 is 12.9% of average load 0.328607 LDB: Average compute 0.011189 is 3.4% of average load 0.328607 LDB: TIME 40110.6 LOAD: AVG 0.328607 MAX 0.347637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40110.7 LOAD: AVG 0.328607 MAX 0.347637 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40110.7 LOAD: AVG 0.328607 MAX 0.346087 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40110.7 LDB: =============== DONE WITH MIGRATION ================ 40110.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43012500 385.696 -341.763 153.58 -341.763 521.614 -6.66462 153.58 -6.66462 -219.314 GPRESSURE: 43012500 412.945 -292.31 94.3365 -298.699 419.526 45.9685 133.121 -86.3097 -36.4459 PRESSAVG: 43012500 7.76147 -36.0366 71.745 -36.0366 -29.1181 49.1085 71.745 49.1085 21.1114 GPRESSAVG: 43012500 7.08922 -33.1281 70.0225 -35.053 -28.3237 47.5534 71.0086 47.5078 21.37 TIMING: 43012500 CPU: 40111.5, 0.00925597/step Wall: 40111.5, 0.00925597/step, 17.9656 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43012500 1865.8837 10577.9536 6849.7289 82.9278 -81200.2321 606.7425 0.0000 0.0000 24603.3393 -36613.6563 312.6624 -61216.9956 -36436.5681 311.9579 229.3319 265.3418 351613.8786 -0.0818 0.0452 PRESSURE: 43013000 -104.156 -195.376 -187.813 -195.376 -67.0012 -171.33 -187.813 -171.33 -91.9606 GPRESSURE: 43013000 -111.691 -36.1226 -155.504 -158.286 42.1243 -167.498 -152.418 -314.886 -157.872 PRESSAVG: 43013000 48.5076 -72.1185 29.7397 -72.1185 -43.6951 30.7342 29.7397 30.7342 -19.4222 GPRESSAVG: 43013000 48.8683 -71.0421 30.2135 -72.0428 -42.999 30.94 30.5359 30.3659 -21.573 TIMING: 43013000 CPU: 40116.2, 0.0092624/step Wall: 40116.2, 0.0092624/step, 17.9768 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43013000 1941.8176 10604.3159 6817.0627 86.7386 -81486.7667 682.9828 0.0000 0.0000 24581.6101 -36772.2389 312.3863 -61353.8491 -36591.8342 312.4863 -87.7058 -75.8131 351753.0703 -4.8699 -5.2346 PRESSURE: 43013500 277.009 160.219 -69.6444 160.219 356.733 219.321 -69.6444 219.321 667.025 GPRESSURE: 43013500 197.701 146.276 -61.6265 3.59522 452.595 189.449 -36.8151 118.226 726.315 PRESSAVG: 43013500 41.542 -45.8641 12.6465 -45.8641 -31.0299 42.5218 12.6465 42.5218 -1.94123 GPRESSAVG: 43013500 41.3188 -46.4782 12.2189 -42.9842 -31.9244 40.1577 13.6434 41.9397 -1.25289 TIMING: 43013500 CPU: 40120.8, 0.00921716/step Wall: 40120.8, 0.00921716/step, 17.8877 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43013500 1968.7605 10664.8252 6811.3648 86.8326 -81135.0184 568.8446 0.0000 0.0000 24426.6041 -36607.7867 310.4165 -61034.3907 -36431.1027 312.6893 433.5887 458.8701 351272.6928 2.8570 2.7138 LDB: ============= START OF LOAD BALANCING ============== 40125.1 LDB: ============== END OF LOAD BALANCING =============== 40125.1 LDB: =============== DONE WITH MIGRATION ================ 40125.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40125.4 LDB: Largest compute 454 load 0.040965 is 12.4% of average load 0.330438 LDB: Average compute 0.011224 is 3.4% of average load 0.330438 LDB: TIME 40125.4 LOAD: AVG 0.330438 MAX 0.356374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40125.4 LOAD: AVG 0.330438 MAX 0.356374 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40125.4 LOAD: AVG 0.330438 MAX 0.346542 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40125.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40125.5 PRESSURE: 43014000 330.424 63.3882 271.627 63.3882 -108.444 -217.634 271.627 -217.634 539.404 GPRESSURE: 43014000 415.334 98.8347 355.78 122.417 -47.0563 -265.643 155.597 -225.573 444.922 PRESSAVG: 43014000 80.6239 -12.9506 -17.9719 -12.9506 -42.5875 -16.9077 -17.9719 -16.9077 14.8618 GPRESSAVG: 43014000 80.2988 -10.1356 -19.6528 -13.3069 -42.7275 -16.5242 -19.8273 -17.349 16.4646 TIMING: 43014000 CPU: 40125.4, 0.00923181/step Wall: 40125.4, 0.00923181/step, 17.9148 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43014000 1980.7872 10456.7303 6845.4755 105.9854 -81569.2673 756.2424 0.0000 0.0000 24550.1618 -36873.8846 311.9867 -61424.0464 -36698.0619 312.4805 253.7948 271.0664 349949.7382 17.6327 18.0120 PRESSURE: 43014500 -271.638 -259.189 376.04 -259.189 -333.243 -142.085 376.04 -142.085 85.9346 GPRESSURE: 43014500 -289.786 -197.681 366.787 -117.617 -269.46 -148.979 182.022 -31.119 148.581 PRESSAVG: 43014500 126.568 -41.1807 -4.1882 -41.1807 -138.863 -46.4395 -4.1882 -46.4395 29.728 GPRESSAVG: 43014500 126.8 -40.5439 -2.9902 -40.5645 -138.488 -46.4677 -4.2358 -44.9226 30.541 TIMING: 43014500 CPU: 40130, 0.00920356/step Wall: 40130, 0.00920356/step, 17.8587 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43014500 1852.5284 10655.6126 6871.7596 85.4365 -80865.5145 300.9537 0.0000 0.0000 24335.4834 -36763.7402 309.2585 -61099.2236 -36584.8586 312.4034 -172.9822 -136.8882 352365.6678 5.8109 6.2845 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 -32.3775 400.592 -79.8668 400.592 -456.168 -39.5523 -79.8668 -39.5523 -231.022 GPRESSURE: 43015000 79.7331 373.971 39.1719 304.011 -341.233 35.905 -38.0807 115.86 -367.13 PRESSAVG: 43015000 39.729 -35.3082 85.826 -35.3082 -38.0506 28.2263 85.826 28.2263 17.1879 GPRESSAVG: 43015000 40.0127 -35.1956 87.6379 -35.1876 -37.7773 28.6136 86.2172 27.8747 14.3063 TIMING: 43015000 CPU: 40134.6, 0.00925262/step Wall: 40134.6, 0.00925262/step, 17.9526 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43015000 1897.0736 10539.9575 6877.1736 95.2122 -81464.5393 565.3438 0.0000 0.0000 24308.1623 -37181.6163 308.9113 -61489.7786 -37000.4336 310.6825 -239.8558 -209.5435 350521.8251 6.2888 5.5139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43015000 LDB: ============= START OF LOAD BALANCING ============== 40139.8 LDB: ============== END OF LOAD BALANCING =============== 40139.8 LDB: =============== DONE WITH MIGRATION ================ 40139.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40140.2 LDB: Largest compute 454 load 0.042368 is 12.9% of average load 0.328337 LDB: Average compute 0.011207 is 3.4% of average load 0.328337 LDB: TIME 40140.2 LOAD: AVG 0.328337 MAX 0.348301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40140.2 LOAD: AVG 0.328337 MAX 0.348301 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40140.2 LOAD: AVG 0.328337 MAX 0.3434 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40140.2 LDB: =============== DONE WITH MIGRATION ================ 40140.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43015500 -28.7964 -73.4105 251.649 -73.4105 -163.942 -93.4468 251.649 -93.4468 557.871 GPRESSURE: 43015500 -37.6997 -64.1807 174.125 -63.8622 2.60588 -101.614 233.25 -43.4864 505.837 PRESSAVG: 43015500 5.61801 -8.33243 8.20835 -8.33243 -10.0902 35.0823 8.20835 35.0823 -18.9276 GPRESSAVG: 43015500 4.43053 -8.93678 7.56179 -8.09007 -11.8485 34.0214 6.97341 33.3745 -17.2422 TIMING: 43015500 CPU: 40139.2, 0.00925078/step Wall: 40139.2, 0.00925078/step, 17.9478 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43015500 1876.5370 10551.9988 6884.1282 87.1883 -81428.8981 511.4390 0.0000 0.0000 24325.6505 -37191.9563 309.1335 -61517.6068 -37017.3427 309.5184 121.7109 156.9144 350232.2500 -7.7999 -8.2201 PRESSURE: 43016000 8.98404 54.2512 166.313 54.2512 328.707 -311.486 166.313 -311.486 -498.072 GPRESSURE: 43016000 55.9953 143.307 101.342 60.4367 226.557 -304.07 124.814 -251.453 -410.37 PRESSAVG: 43016000 -53.9465 -57.3787 -35.9421 -57.3787 2.65184 68.5725 -35.9421 68.5725 1.76184 GPRESSAVG: 43016000 -52.7143 -57.8595 -36.3134 -56.4095 4.75378 67.3987 -35.9946 67.9028 -0.119614 TIMING: 43016000 CPU: 40143.8, 0.00920435/step Wall: 40143.8, 0.00920435/step, 17.8564 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43016000 1891.1157 10435.0142 6865.0775 92.1761 -81550.2337 633.4978 0.0000 0.0000 24291.1410 -37342.2114 308.6950 -61633.3524 -37170.7497 309.0292 -53.4602 -42.6057 351324.1269 -16.5109 -16.0267 PRESSURE: 43016500 -162.391 95.5003 173.511 95.5003 -730.826 -223.574 173.511 -223.574 -197.56 GPRESSURE: 43016500 -62.7144 -72.2322 275.277 34.9276 -576.595 -289.231 235.876 -158.506 -393.969 PRESSAVG: 43016500 -26.0524 -21.1111 35.518 -21.1111 -0.0961108 5.80865 35.518 5.80865 -8.82626 GPRESSAVG: 43016500 -25.2272 -20.6594 35.0855 -20.8494 1.35789 7.2034 37.3819 4.55757 -9.62449 TIMING: 43016500 CPU: 40148.4, 0.00921258/step Wall: 40148.4, 0.00921258/step, 17.8711 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43016500 2009.8462 10392.6336 6849.0446 90.0619 -81441.1738 527.9171 0.0000 0.0000 24219.8630 -37351.8076 307.7892 -61571.6705 -37177.5728 309.1117 -363.5924 -344.4263 351041.0469 -11.6583 -11.1646 LDB: ============= START OF LOAD BALANCING ============== 40154.6 LDB: ============== END OF LOAD BALANCING =============== 40154.6 LDB: =============== DONE WITH MIGRATION ================ 40154.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40155 LDB: Largest compute 3084 load 0.040890 is 12.5% of average load 0.327842 LDB: Average compute 0.011239 is 3.4% of average load 0.327842 LDB: TIME 40155 LOAD: AVG 0.327842 MAX 0.353196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40155 LOAD: AVG 0.327842 MAX 0.353196 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40155 LOAD: AVG 0.327842 MAX 0.345638 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40155 LDB: =============== DONE WITH MIGRATION ================ 40155 Info: useSync: 1 useProxySync: 0 PRESSURE: 43017000 191.784 33.1835 65.7405 33.1835 -526.552 117.146 65.7405 117.146 -476.561 GPRESSURE: 43017000 43.1886 -63.5616 221.177 -39.0164 -438.901 -15.717 144.653 33.3845 -347.417 PRESSAVG: 43017000 -26.0902 -14.2337 64.0545 -14.2337 8.31307 10.8738 64.0545 10.8738 -10.9692 GPRESSAVG: 43017000 -28.0316 -13.049 63.39 -15.3308 9.60821 10.158 63.2176 10.0281 -11.7488 TIMING: 43017000 CPU: 40153.1, 0.00926302/step Wall: 40153.1, 0.00926302/step, 17.9677 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43017000 1924.9758 10347.0999 6838.5066 97.9189 -81498.4348 451.3824 0.0000 0.0000 24252.8135 -37585.7378 308.2079 -61838.5513 -37410.2001 308.4613 -270.4430 -247.7100 350180.6355 -9.5821 -10.0574 PRESSURE: 43017500 -550.791 -177.552 -406.462 -177.552 -252.928 -101.862 -406.462 -101.862 220.819 GPRESSURE: 43017500 -595.903 -308.601 -357.758 -229.805 -210.354 -40.0185 -352.625 -74.5564 261.794 PRESSAVG: 43017500 13.2939 -24.8609 69.68 -24.8609 -15.8971 -2.69019 69.68 -2.69019 12.177 GPRESSAVG: 43017500 12.8052 -24.8176 67.7669 -24.0372 -15.8711 -0.520217 68.6408 -1.09888 13.2703 TIMING: 43017500 CPU: 40157.7, 0.00928551/step Wall: 40157.7, 0.00928551/step, 18.01 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43017500 1903.1760 10532.2201 6772.4890 92.3140 -81274.9389 403.4527 0.0000 0.0000 24432.1727 -37139.1143 310.4872 -61571.2870 -36964.7879 308.5641 -194.3001 -181.4877 349615.9304 3.1912 3.4015 PRESSURE: 43018000 79.8885 -160.582 155.871 -160.582 -149.987 404.217 155.871 404.217 83.9169 GPRESSURE: 43018000 56.1845 -263.839 65.6596 -162.218 -79.9347 280.655 307.374 215.605 109.945 PRESSAVG: 43018000 -24.5399 -19.9586 30.6705 -19.9586 2.26032 16.3071 30.6705 16.3071 -21.5464 GPRESSAVG: 43018000 -25.0456 -20.3538 31.164 -20.1912 1.31306 17.4175 31.0784 15.7258 -21.6306 TIMING: 43018000 CPU: 40162.4, 0.00932637/step Wall: 40162.4, 0.00932637/step, 18.088 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43018000 1964.6635 10386.6077 6855.2597 84.6000 -81333.1345 531.9257 0.0000 0.0000 24298.4329 -37211.6450 308.7876 -61510.0779 -37045.8143 308.7227 4.6060 28.7317 349282.3270 -14.6087 -15.1210 PRESSURE: 43018500 541.501 131.937 -35.2878 131.937 -43.2622 -103.963 -35.2878 -103.963 809.399 GPRESSURE: 43018500 584.971 -0.950841 -17.6375 -118.572 54.6033 -255.243 -97.6581 -79.4325 801.785 PRESSAVG: 43018500 -21.762 5.07891 59.2065 5.07891 22.5857 -8.21556 59.2065 -8.21556 22.1538 GPRESSAVG: 43018500 -20.8036 5.41151 58.933 4.98634 23.2246 -6.79984 60.1969 -7.6863 20.8429 TIMING: 43018500 CPU: 40167, 0.00925807/step Wall: 40167, 0.00925807/step, 17.9542 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43018500 1922.2450 10486.6900 6850.5927 86.7695 -81647.3625 688.2469 0.0000 0.0000 24626.1052 -36986.7131 312.9517 -61612.8183 -36807.0493 310.7415 435.8793 480.4532 350026.4408 7.6592 7.7546 LDB: ============= START OF LOAD BALANCING ============== 40169.5 LDB: ============== END OF LOAD BALANCING =============== 40169.5 LDB: =============== DONE WITH MIGRATION ================ 40169.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40169.8 LDB: Largest compute 454 load 0.042091 is 12.8% of average load 0.327960 LDB: Average compute 0.011204 is 3.4% of average load 0.327960 LDB: TIME 40169.8 LOAD: AVG 0.32796 MAX 0.348661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40169.8 LOAD: AVG 0.32796 MAX 0.348661 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40169.8 LOAD: AVG 0.32796 MAX 0.345133 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40169.8 LDB: =============== DONE WITH MIGRATION ================ 40169.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43019000 -174.246 -9.9126 65.7693 -9.9126 229.4 379.885 65.7693 379.885 -173.211 GPRESSURE: 43019000 -211.781 176.866 -45.5501 72.8017 200.369 297.136 -61.2109 369.084 -21.7165 PRESSAVG: 43019000 -33.9641 -69.6226 38.653 -69.6226 -10.7326 25.4458 38.653 25.4458 19.6718 GPRESSAVG: 43019000 -33.6964 -68.3667 38.7935 -70.6059 -9.71021 25.6603 38.1073 27.7207 18.6498 TIMING: 43019000 CPU: 40171.6, 0.00927611/step Wall: 40171.6, 0.00927611/step, 17.9879 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43019000 1929.0284 10490.2470 6850.8160 86.9308 -81540.5815 663.3088 0.0000 0.0000 24328.1893 -37192.0613 309.1658 -61520.2505 -37018.0478 310.9216 -39.3520 -11.0430 349424.3817 -8.3416 -8.2522 PRESSURE: 43019500 260.56 -103.748 -53.5812 -103.748 253.192 -113.828 -53.5812 -113.828 456.769 GPRESSURE: 43019500 354.043 -53.1047 123.346 -63.2629 285.734 -57.0477 -43.2609 -211.841 387.627 PRESSAVG: 43019500 -73.267 -25.4014 8.34514 -25.4014 19.2152 26.1 8.34514 26.1 13.8817 GPRESSAVG: 43019500 -73.7355 -26.4887 7.5545 -24.0125 19.3608 24.8148 8.36109 27.6297 12.7615 TIMING: 43019500 CPU: 40176.3, 0.00925073/step Wall: 40176.3, 0.00925073/step, 17.9374 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43019500 1875.0499 10520.8321 6802.6467 88.4753 -81504.1741 640.6346 0.0000 0.0000 24469.8976 -37106.6379 310.9666 -61576.5356 -36930.8363 310.0628 323.5066 342.4680 350182.8399 -13.3900 -13.8711 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 113.629 82.7334 33.7458 82.7334 173.203 329.248 33.7458 329.248 -450.809 GPRESSURE: 43020000 130.421 37.1208 4.36824 -12.0147 134.14 211.677 -13.7327 197.589 -463.921 PRESSAVG: 43020000 -9.17551 12.3094 3.72549 12.3094 24.2418 -47.8404 3.72549 -47.8404 11.2722 GPRESSAVG: 43020000 -8.51309 12.3935 5.01405 12.8525 23.5894 -45.94 1.64666 -49.9406 10.9998 TIMING: 43020000 CPU: 40180.9, 0.00928942/step Wall: 40180.9, 0.00928942/step, 18.0111 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43020000 1944.7655 10428.0094 6842.1130 95.2559 -81705.1528 716.1405 0.0000 0.0000 24476.4241 -37202.4444 311.0496 -61678.8684 -37020.0454 310.2465 -54.6590 -66.4533 349668.0441 8.7795 8.6920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43020000 LDB: ============= START OF LOAD BALANCING ============== 40184.3 LDB: ============== END OF LOAD BALANCING =============== 40184.3 LDB: =============== DONE WITH MIGRATION ================ 40184.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40184.7 LDB: Largest compute 3083 load 0.044481 is 13.5% of average load 0.329187 LDB: Average compute 0.011230 is 3.4% of average load 0.329187 LDB: TIME 40184.7 LOAD: AVG 0.329187 MAX 0.353848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40184.7 LOAD: AVG 0.329187 MAX 0.353848 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40184.7 LOAD: AVG 0.329187 MAX 0.347092 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40184.7 LDB: =============== DONE WITH MIGRATION ================ 40184.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43020500 76.7759 73.8665 -285.511 73.8665 27.4783 75.4835 -285.511 75.4835 176.352 GPRESSURE: 43020500 -79.5081 215.356 -317.779 16.163 93.2209 29.374 106.84 -100.871 298.882 PRESSAVG: 43020500 -67.5451 -27.7198 57.6499 -27.7198 57.8228 -5.31923 57.6499 -5.31923 -7.60006 GPRESSAVG: 43020500 -66.8631 -25.9747 56.4746 -28.3884 57.244 -7.24294 59.4962 -6.54783 -6.68083 TIMING: 43020500 CPU: 40185.6, 0.00935381/step Wall: 40185.6, 0.00935381/step, 18.1347 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43020500 1928.0092 10459.4732 6800.4723 83.6706 -81876.8282 782.4393 0.0000 0.0000 24320.4727 -37502.2909 309.0677 -61822.7636 -37330.1553 309.8001 93.5353 104.1983 349438.7173 -5.7741 -5.4333 PRESSURE: 43021000 -36.3408 -280.281 -86.4281 -280.281 -402.209 118.812 -86.4281 118.812 -146.292 GPRESSURE: 43021000 -34.4301 -169.406 -112.401 -166.859 -407.379 288.661 -20.3404 126.938 -54.4683 PRESSAVG: 43021000 -19.5392 -18.6689 85.6638 -18.6689 -21.1335 -11.019 85.6638 -11.019 1.65704 GPRESSAVG: 43021000 -19.6243 -16.9853 85.1677 -18.7671 -19.2914 -10.8538 86.3261 -11.3971 0.203843 TIMING: 43021000 CPU: 40190.2, 0.00928233/step Wall: 40190.2, 0.00928233/step, 17.9948 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43021000 1888.9123 10421.7745 6831.4809 81.5175 -81528.5674 520.2103 0.0000 0.0000 24209.0621 -37575.6097 307.6519 -61784.6718 -37404.0839 308.1903 -194.9472 -165.4258 350768.4026 -13.0052 -12.9040 PRESSURE: 43021500 128.005 550.531 504.993 550.531 145.067 173.451 504.993 173.451 245.758 GPRESSURE: 43021500 143.745 415.485 427.567 340.21 74.5221 198.916 368.749 315.158 306.588 PRESSAVG: 43021500 24.5096 -54.3941 60.417 -54.3941 50.4583 -55.2443 60.417 -55.2443 -4.66961 GPRESSAVG: 43021500 23.7951 -57.4921 61.6732 -52.6184 50.608 -57.549 61.649 -55.1769 -2.22786 TIMING: 43021500 CPU: 40194.9, 0.0092711/step Wall: 40194.9, 0.0092711/step, 17.9718 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43021500 1889.6781 10463.4490 6902.1518 109.3194 -81929.2138 754.5116 0.0000 0.0000 24308.6959 -37501.4080 308.9181 -61810.1039 -37322.2535 308.8903 172.9432 174.9518 348079.0759 23.4328 24.0584 LDB: ============= START OF LOAD BALANCING ============== 40199.2 LDB: ============== END OF LOAD BALANCING =============== 40199.2 LDB: =============== DONE WITH MIGRATION ================ 40199.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40199.6 LDB: Largest compute 898 load 0.041408 is 12.6% of average load 0.329700 LDB: Average compute 0.011256 is 3.4% of average load 0.329700 LDB: TIME 40199.6 LOAD: AVG 0.3297 MAX 0.356655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40199.6 LOAD: AVG 0.3297 MAX 0.356655 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40199.6 LOAD: AVG 0.3297 MAX 0.347233 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40199.6 LDB: =============== DONE WITH MIGRATION ================ 40199.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43022000 -354.255 -1.03071 85.9209 -1.03071 64.1713 -173.078 85.9209 -173.078 -247.257 GPRESSURE: 43022000 -338.402 -71.8128 171.359 233.727 -6.76069 -67.3379 241.85 -450.823 -166.941 PRESSAVG: 43022000 -13.1189 53.8275 21.9213 53.8275 35.1074 -35.4598 21.9213 -35.4598 18.8306 GPRESSAVG: 43022000 -12.7434 56.1097 21.7071 53.0158 36.9695 -35.3209 21.9536 -36.3221 19.307 TIMING: 43022000 CPU: 40199.5, 0.00930714/step Wall: 40199.5, 0.00930714/step, 18.0403 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43022000 1941.4203 10514.2035 6888.9146 85.2718 -81825.2933 1001.4281 0.0000 0.0000 24150.7793 -37243.2757 306.9112 -61394.0550 -37062.0127 310.3735 -179.1135 -170.7013 349971.1838 13.6064 14.5110 PRESSURE: 43022500 124.158 811.248 -142.494 811.248 442.717 -79.4489 -142.494 -79.4489 106.284 GPRESSURE: 43022500 283.523 525.88 -147.281 729.166 310.726 83.0056 -162.338 2.02656 167.437 PRESSAVG: 43022500 -51.2802 -4.11703 6.68353 -4.11703 16.8481 -11.4648 6.68353 -11.4648 14.0092 GPRESSAVG: 43022500 -49.2875 -4.38329 8.00955 -4.77606 14.3415 -13.8201 6.48124 -11.6074 16.1064 TIMING: 43022500 CPU: 40204.2, 0.00927258/step Wall: 40204.2, 0.00927258/step, 17.9721 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43022500 1883.1337 10619.9416 6885.6325 82.1658 -81768.8583 911.4645 0.0000 0.0000 24273.4603 -37113.0599 308.4703 -61386.5202 -36937.1150 309.8752 224.3863 253.8953 350707.1115 -6.8076 -6.2799 PRESSURE: 43023000 -296.37 -353.517 479.193 -353.517 -198.335 278.995 479.193 278.995 -60.8314 GPRESSURE: 43023000 -282.718 -287.129 397.037 -206.866 -204.521 243.285 650.97 441.801 -98.3615 PRESSAVG: 43023000 -41.3713 -39.0788 41.0597 -39.0788 -6.98368 -27.1829 41.0597 -27.1829 -0.273537 GPRESSAVG: 43023000 -41.2124 -38.857 40.753 -36.7914 -6.52148 -26.1477 41.2687 -25.4165 -1.58839 TIMING: 43023000 CPU: 40208.8, 0.00930765/step Wall: 40208.8, 0.00930765/step, 18.0387 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43023000 1884.3146 10483.4609 6905.9357 92.5253 -81704.8289 697.1563 0.0000 0.0000 24319.7967 -37321.6393 309.0591 -61641.4360 -37145.0495 309.3462 -185.1788 -195.1998 350122.3730 -16.2095 -16.4408 LDB: ============= START OF LOAD BALANCING ============== 40214.1 LDB: ============== END OF LOAD BALANCING =============== 40214.1 LDB: =============== DONE WITH MIGRATION ================ 40214.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40214.4 LDB: Largest compute 1766 load 0.040727 is 12.4% of average load 0.328574 LDB: Average compute 0.011187 is 3.4% of average load 0.328574 LDB: TIME 40214.5 LOAD: AVG 0.328574 MAX 0.352346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40214.5 LOAD: AVG 0.328574 MAX 0.352346 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40214.5 LOAD: AVG 0.328574 MAX 0.346076 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40214.5 LDB: =============== DONE WITH MIGRATION ================ 40214.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43023500 568.362 137.493 -147.613 137.493 433.26 -66.2216 -147.613 -66.2216 -183.577 GPRESSURE: 43023500 576.203 98.7129 -43.5294 47.299 278.403 -116.514 -330.969 99.0416 26.8751 PRESSAVG: 43023500 17.4275 -13.0938 39.1775 -13.0938 9.05444 -29.0598 39.1775 -29.0598 0.53938 GPRESSAVG: 43023500 17.137 -11.9607 40.2564 -13.5423 7.70083 -29.6941 38.4272 -30.4466 -0.375106 TIMING: 43023500 CPU: 40213.5, 0.00932834/step Wall: 40213.5, 0.00932835/step, 18.0776 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43023500 1929.1635 10461.2656 6881.5993 97.2878 -81801.6594 791.0317 0.0000 0.0000 24672.1365 -36969.1751 313.5367 -61641.3116 -36795.2370 310.2608 272.6819 293.8270 350393.1562 9.0071 8.1542 PRESSURE: 43024000 215.775 5.63376 131.991 5.63376 -527.571 -296.269 131.991 -296.269 148.521 GPRESSURE: 43024000 243.387 192.722 106.359 14.6142 -395.947 -297.338 14.55 -309.217 49.3195 PRESSAVG: 43024000 -47.2204 5.15388 52.5487 5.15388 33.267 -41.8337 52.5487 -41.8337 -1.51021 GPRESSAVG: 43024000 -46.031 5.42239 52.2863 5.07844 32.8692 -41.9807 53.2538 -42.0695 -1.52013 TIMING: 43024000 CPU: 40218.1, 0.0092596/step Wall: 40218.1, 0.0092596/step, 17.943 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43024000 1922.2469 10507.4736 6851.0201 77.1363 -81339.3803 696.1485 0.0000 0.0000 24387.5471 -36897.8078 309.9201 -61285.3549 -36718.4717 310.8691 -54.4250 -34.4135 351492.4202 -5.1545 -4.8940 PRESSURE: 43024500 -318.635 125.328 81.8039 125.328 -94.1228 0.848446 81.8039 0.848446 117.92 GPRESSURE: 43024500 -104.607 118.902 153.194 70.7828 -71.4599 -10.6841 67.9157 -44.8691 -32.2133 PRESSAVG: 43024500 10.7275 19.0818 47.7256 19.0818 -56.6275 47.6414 47.7256 47.6414 -9.51377 GPRESSAVG: 43024500 11.6959 16.8517 49.2572 19.5344 -57.5072 47.0062 46.4953 48.7864 -9.71388 TIMING: 43024500 CPU: 40222.8, 0.00932379/step Wall: 40222.8, 0.00932379/step, 18.0661 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43024500 1881.8538 10402.1399 6872.6728 91.2867 -81381.7261 563.5362 0.0000 0.0000 24218.0128 -37352.2239 307.7657 -61570.2367 -37170.2058 309.1953 -98.2794 -69.4268 350693.6499 -18.4713 -18.5084 LDB: ============= START OF LOAD BALANCING ============== 40229 LDB: ============== END OF LOAD BALANCING =============== 40229 LDB: =============== DONE WITH MIGRATION ================ 40229 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40229.3 LDB: Largest compute 1118 load 0.042613 is 13.0% of average load 0.328988 LDB: Average compute 0.011263 is 3.4% of average load 0.328988 LDB: TIME 40229.3 LOAD: AVG 0.328988 MAX 0.358354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40229.3 LOAD: AVG 0.328988 MAX 0.358354 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40229.3 LOAD: AVG 0.328988 MAX 0.346445 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40229.3 LDB: =============== DONE WITH MIGRATION ================ 40229.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43025000 WRITING COORDINATES TO RESTART FILE AT STEP 43025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43025000 125.905 -255.647 -600.805 -255.647 218.827 160.034 -600.805 160.034 347.513 GPRESSURE: 43025000 217.607 -159.976 -467.19 -127.261 88.6088 97.2163 -440.552 124.039 389.718 PRESSAVG: 43025000 -30.0417 -33.1941 -17.8813 -33.1941 -11.4889 55.3752 -17.8813 55.3752 -7.0483 GPRESSAVG: 43025000 -30.1452 -34.6085 -15.9303 -32.3042 -11.7914 55.2255 -18.1081 52.9843 -7.24216 TIMING: 43025000 CPU: 40227.5, 0.00936912/step Wall: 40227.5, 0.00936912/step, 18.1527 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43025000 1869.8794 10448.4131 6840.2747 84.7724 -81772.9436 617.7134 0.0000 0.0000 24435.7557 -37476.1349 310.5328 -61911.8906 -37302.3318 309.1319 230.7483 231.9781 347849.9190 -16.1930 -16.3929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43025000 PRESSURE: 43025500 351.705 220.773 -281.981 220.773 -6.0674 -429.018 -281.981 -429.018 61.8577 GPRESSURE: 43025500 425.75 201.717 -292.391 231.854 83.1487 -302.893 -219.352 -288.621 -33.6732 PRESSAVG: 43025500 0.169298 -81.6203 -34.4177 -81.6203 -21.8483 82.209 -34.4177 82.209 -13.7198 GPRESSAVG: 43025500 1.09994 -80.9305 -36.0856 -83.6586 -24.0901 82.311 -31.4195 81.9173 -12.8609 TIMING: 43025500 CPU: 40232.1, 0.00923874/step Wall: 40232.1, 0.00923874/step, 17.8988 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43025500 1934.1502 10523.5597 6760.4038 85.9514 -81764.0765 753.1272 0.0000 0.0000 24393.5710 -37313.3132 309.9967 -61706.8843 -37140.1197 309.2575 135.8316 158.4084 349103.0669 -11.7996 -11.9503 PRESSURE: 43026000 205.273 -30.9829 -178.793 -30.9829 408.692 -145.652 -178.793 -145.652 -267.246 GPRESSURE: 43026000 95.1656 86.9328 -52.03 -28.2788 497.726 -39.6161 -138.795 -130.112 -228.645 PRESSAVG: 43026000 19.1024 -33.3185 66.5465 -33.3185 4.694 26.7631 66.5465 26.7631 5.98814 GPRESSAVG: 43026000 17.8813 -32.4916 66.7516 -33.066 6.58213 28.2619 63.1704 26.7585 5.23329 TIMING: 43026000 CPU: 40236.7, 0.00926818/step Wall: 40236.7, 0.00926818/step, 17.9545 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43026000 1866.6940 10345.0048 6797.3664 99.0499 -81798.1918 683.3200 0.0000 0.0000 24349.0473 -37657.7094 309.4309 -62006.7567 -37478.4871 308.6891 115.5731 121.4155 347862.3224 9.9282 9.8989 PRESSURE: 43026500 68.0279 -97.2858 221.264 -97.2858 244.658 177.412 221.264 177.412 181.875 GPRESSURE: 43026500 138.855 -121.286 216.855 -147.173 135.615 215.094 181.3 -29.3926 242.939 PRESSAVG: 43026500 4.98968 -41.3324 20.8442 -41.3324 -43.4035 55.5407 20.8442 55.5407 10.757 GPRESSAVG: 43026500 5.00027 -41.5628 18.2483 -41.7053 -43.3808 55.6392 20.1587 53.9781 11.9549 TIMING: 43026500 CPU: 40241.4, 0.00928303/step Wall: 40241.4, 0.00928303/step, 17.982 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43026500 1915.8387 10284.6063 6803.6585 83.5342 -81695.6594 618.8330 0.0000 0.0000 24395.3786 -37593.8101 310.0196 -61989.1887 -37403.3102 307.8801 164.8537 172.4694 349543.8492 -9.2189 -8.8085 LDB: ============= START OF LOAD BALANCING ============== 40243.8 LDB: ============== END OF LOAD BALANCING =============== 40243.8 LDB: =============== DONE WITH MIGRATION ================ 40243.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40244.2 LDB: Largest compute 3083 load 0.042451 is 12.8% of average load 0.330785 LDB: Average compute 0.011258 is 3.4% of average load 0.330785 LDB: TIME 40244.2 LOAD: AVG 0.330785 MAX 0.357011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40244.2 LOAD: AVG 0.330785 MAX 0.357011 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40244.2 LOAD: AVG 0.330785 MAX 0.348574 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40244.2 LDB: =============== DONE WITH MIGRATION ================ 40244.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43027000 -31.6007 262.087 -150.149 262.087 -298.573 -147.577 -150.149 -147.577 -359.405 GPRESSURE: 43027000 -43.2173 216.295 -168.691 280.149 -236.364 -277.641 18.4135 -118.411 -383.801 PRESSAVG: 43027000 9.11771 -19.759 22.8717 -19.759 6.94388 15.3427 22.8717 15.3427 22.0759 GPRESSAVG: 43027000 9.12293 -19.0474 23.5816 -20.2553 7.58299 13.0753 22.706 17.1297 22.5376 TIMING: 43027000 CPU: 40246, 0.00933012/step Wall: 40246, 0.00933012/step, 18.0719 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43027000 1876.0986 10414.7725 6803.8618 82.5518 -81666.1784 719.4856 0.0000 0.0000 24563.3618 -37206.0464 312.1544 -61769.4082 -37031.4215 309.0548 -229.8593 -221.1272 350361.1087 12.7125 13.0812 PRESSURE: 43027500 319.282 35.7543 -179.39 35.7543 -30.1046 -545.475 -179.39 -545.475 181.371 GPRESSURE: 43027500 279.6 226.037 -86.7648 -200.71 -50.038 -457.848 -108.425 -467.696 257.202 PRESSAVG: 43027500 -31.4362 5.81126 -4.16361 5.81126 38.9364 19.9148 -4.16361 19.9148 -19.7705 GPRESSAVG: 43027500 -30.8122 7.16717 -1.85604 3.45804 35.8324 19.1078 -5.38872 19.3916 -17.9582 TIMING: 43027500 CPU: 40250.7, 0.00930569/step Wall: 40250.7, 0.00930569/step, 18.0233 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43027500 1875.2193 10517.0312 6821.5352 103.1062 -81935.6515 924.5597 0.0000 0.0000 24552.7937 -37141.4062 312.0201 -61694.1999 -36961.2631 309.8401 156.8495 162.2545 349549.3705 -4.0901 -4.3127 PRESSURE: 43028000 107.231 -230.601 -94.6435 -230.601 -61.3827 -129.709 -94.6435 -129.709 403.336 GPRESSURE: 43028000 113.379 -96.2161 -157.77 -341.219 -49.7819 -65.3344 -54.6423 -149.483 451.733 PRESSAVG: 43028000 15.4695 -26.9182 21.5596 -26.9182 -53.0691 97.2172 21.5596 97.2172 -3.89994 GPRESSAVG: 43028000 16.5393 -27.4183 21.3158 -25.436 -52.4056 96.7964 23.4315 97.537 -4.10837 TIMING: 43028000 CPU: 40255.3, 0.0092182/step Wall: 40255.3, 0.0092182/step, 17.8526 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43028000 1873.9141 10484.3485 6835.6896 72.6915 -81277.9546 562.7441 0.0000 0.0000 24367.6708 -37080.8960 309.6675 -61448.5668 -36899.1641 310.1844 149.7284 171.7769 350872.8594 -13.8332 -13.3249 LDB: ============= START OF LOAD BALANCING ============== 40258.7 LDB: ============== END OF LOAD BALANCING =============== 40258.7 LDB: =============== DONE WITH MIGRATION ================ 40258.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40259 LDB: Largest compute 454 load 0.045402 is 13.8% of average load 0.328889 LDB: Average compute 0.011238 is 3.4% of average load 0.328889 LDB: TIME 40259 LOAD: AVG 0.328889 MAX 0.353265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40259 LOAD: AVG 0.328889 MAX 0.353265 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40259 LOAD: AVG 0.328889 MAX 0.346722 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40259 LDB: =============== DONE WITH MIGRATION ================ 40259.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43028500 -400.189 208.667 -131.776 208.667 -206.897 -50.3262 -131.776 -50.3262 598.453 GPRESSURE: 43028500 -407.556 260.027 61.976 35.2438 -58.3649 -56.1433 -178.652 -213.589 518.587 PRESSAVG: 43028500 -30.8073 6.69118 13.3139 6.69118 -14.5365 36.4086 13.3139 36.4086 6.37373 GPRESSAVG: 43028500 -29.2583 6.95408 12.057 6.67441 -14.8203 35.6405 13.5025 36.3018 5.54202 TIMING: 43028500 CPU: 40259.9, 0.00925788/step Wall: 40259.9, 0.00925788/step, 17.9281 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43028500 1851.9513 10394.4848 6911.1591 87.1252 -81179.2600 546.6037 0.0000 0.0000 24274.2825 -37113.6535 308.4807 -61387.9360 -36935.2381 310.7923 -2.8774 17.5552 352344.1359 -12.9900 -12.8455 PRESSURE: 43029000 211.298 29.766 45.7615 29.766 659.335 244.175 45.7615 244.175 -395.853 GPRESSURE: 43029000 267.787 38.7669 -5.93361 -18.8611 655.011 346.447 118.217 125.037 -366.316 PRESSAVG: 43029000 17.2727 5.91607 23.6655 5.91607 -33.2967 36.8122 23.6655 36.8122 10.0291 GPRESSAVG: 43029000 17.3391 6.65491 24.4194 5.88719 -33.3281 36.6777 21.4548 36.9155 11.2736 TIMING: 43029000 CPU: 40264.5, 0.00928011/step Wall: 40264.5, 0.00928011/step, 17.9699 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43029000 1901.7129 10354.2745 6874.9581 99.1493 -81555.1414 561.0244 0.0000 0.0000 24631.6974 -37132.3247 313.0228 -61764.0221 -36947.3658 310.6776 158.2600 185.4942 350182.5783 -1.9983 -1.5718 PRESSURE: 43029500 -695.512 138.029 436.544 138.029 -913.398 -187.121 436.544 -187.121 -347.756 GPRESSURE: 43029500 -611.053 213.015 458.7 205.628 -884.179 -160.788 458.225 -90.0813 -395.476 PRESSAVG: 43029500 103.94 -17.5458 67.5732 -17.5458 -26.3413 -4.51107 67.5732 -4.51107 10.7066 GPRESSAVG: 43029500 103.234 -18.2557 66.6435 -20.3184 -25.6893 -4.50596 67.1148 -4.97707 11.773 TIMING: 43029500 CPU: 40269.2, 0.00926373/step Wall: 40269.2, 0.00926373/step, 17.9369 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43029500 1926.8804 10490.3173 6844.8335 88.3612 -81010.6675 297.1622 0.0000 0.0000 24074.9015 -37288.2115 305.9470 -61363.1130 -37113.0246 310.2605 -652.2217 -630.2363 350830.9197 29.4351 29.7726 LDB: ============= START OF LOAD BALANCING ============== 40273.5 LDB: ============== END OF LOAD BALANCING =============== 40273.5 LDB: =============== DONE WITH MIGRATION ================ 40273.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40273.9 LDB: Largest compute 898 load 0.041187 is 12.5% of average load 0.328608 LDB: Average compute 0.011201 is 3.4% of average load 0.328608 LDB: TIME 40273.9 LOAD: AVG 0.328608 MAX 0.353331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40273.9 LOAD: AVG 0.328608 MAX 0.353331 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40273.9 LOAD: AVG 0.328608 MAX 0.346421 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40273.9 LDB: =============== DONE WITH MIGRATION ================ 40273.9 Info: useSync: 1 useProxySync: 0 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 -48.8776 20.9813 197.798 20.9813 7.12739 116.9 197.798 116.9 142.941 GPRESSURE: 43030000 -151.642 18.1878 247.333 -12.6814 66.0051 292.535 207.02 241.737 160.193 PRESSAVG: 43030000 49.2051 -15.8769 38.8464 -15.8769 -24.9392 53.0657 38.8464 53.0657 -21.6241 GPRESSAVG: 43030000 48.484 -15.068 36.8931 -16.5541 -22.9818 53.2824 38.5459 53.3587 -21.9608 TIMING: 43030000 CPU: 40273.8, 0.00928203/step Wall: 40273.8, 0.00928203/step, 17.971 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43030000 1891.7396 10556.3582 6846.8196 96.5854 -81399.1823 607.1529 0.0000 0.0000 24589.2446 -36811.2821 312.4833 -61400.5267 -36633.8747 310.8336 33.7301 24.8521 350184.3145 0.8806 1.1804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43030000 PRESSURE: 43030500 -356.922 -9.78626 -26.1734 -9.78626 -481.539 282.819 -26.1734 282.819 -627.989 GPRESSURE: 43030500 -283.978 -6.23647 -29.9088 28.0727 -427.02 206.279 -131.24 208.036 -651.601 PRESSAVG: 43030500 42.2255 -49.6561 35.1797 -49.6561 -50.2509 42.6484 35.1797 42.6484 11.8872 GPRESSAVG: 43030500 40.7527 -49.6197 36.4702 -47.8419 -49.5043 43.2767 36.5377 41.6643 13.2223 TIMING: 43030500 CPU: 40278.5, 0.00931527/step Wall: 40278.5, 0.00931527/step, 18.0341 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43030500 1908.4232 10465.0676 6841.8781 90.6290 -81514.0512 495.0930 0.0000 0.0000 24442.7718 -37270.1885 310.6219 -61712.9604 -37093.5402 310.7563 -488.8166 -454.1997 350148.6640 1.2872 1.4902 PRESSURE: 43031000 -342.559 -10.8392 -170.371 -10.8392 340.833 28.408 -170.371 28.408 -130.288 GPRESSURE: 43031000 -231.568 32.664 -226.064 152.108 476.454 26.4833 -43.0623 81.7016 -286.598 PRESSAVG: 43031000 28.8202 5.58218 16.9627 5.58218 -34.4775 -38.0543 16.9627 -38.0543 6.44693 GPRESSAVG: 43031000 28.5963 3.22449 15.8493 5.43343 -35.1505 -37.4836 14.5838 -37.6556 7.75235 TIMING: 43031000 CPU: 40283.1, 0.00930099/step Wall: 40283.1, 0.00930099/step, 18.0052 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43031000 1910.9074 10543.7921 6880.1276 97.5744 -81516.3727 644.6674 0.0000 0.0000 24181.3845 -37257.9193 307.3002 -61439.3038 -37081.7555 309.3567 -44.0045 -13.9041 350130.4914 0.2632 0.3994 LDB: ============= START OF LOAD BALANCING ============== 40288.4 LDB: ============== END OF LOAD BALANCING =============== 40288.4 LDB: =============== DONE WITH MIGRATION ================ 40288.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40288.7 LDB: Largest compute 798 load 0.043589 is 13.2% of average load 0.329354 LDB: Average compute 0.011255 is 3.4% of average load 0.329354 LDB: TIME 40288.7 LOAD: AVG 0.329354 MAX 0.356308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40288.7 LOAD: AVG 0.329354 MAX 0.356308 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40288.8 LOAD: AVG 0.329354 MAX 0.347268 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40288.8 LDB: =============== DONE WITH MIGRATION ================ 40288.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43031500 -253.273 487.519 271.564 487.519 -238.941 -306.525 271.564 -306.525 104.691 GPRESSURE: 43031500 -224.284 382.249 338.237 354.975 -127.639 -282.769 66.7587 -287.912 -8.31911 PRESSAVG: 43031500 3.76463 -14.7489 28.5469 -14.7489 -31.991 -15.1422 28.5469 -15.1422 13.2026 GPRESSAVG: 43031500 1.80265 -15.0349 30.0908 -15.6899 -29.1877 -14.4682 29.976 -14.0875 12.6578 TIMING: 43031500 CPU: 40287.8, 0.00932443/step Wall: 40287.8, 0.00932443/step, 18.0493 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43031500 1959.9691 10471.0315 6855.4957 89.1642 -81439.8604 647.0741 0.0000 0.0000 24179.1470 -37237.9788 307.2717 -61417.1258 -37073.2044 309.8455 -129.1741 -120.0806 349578.9065 -5.0079 -4.9091 PRESSURE: 43032000 182.713 32.47 91.7019 32.47 -167.643 74.2414 91.7019 74.2414 169.55 GPRESSURE: 43032000 205.342 -10.9984 246.04 -41.9641 -80.7017 64.5212 0.425587 43.7546 127.772 PRESSAVG: 43032000 -11.7696 -91.4646 -30.9688 -91.4646 14.75 4.21149 -30.9688 4.21149 -12.0552 GPRESSAVG: 43032000 -13.1458 -90.7457 -31.9776 -92.8837 13.5009 2.94757 -32.6433 3.94346 -11.5922 TIMING: 43032000 CPU: 40292.5, 0.00933804/step Wall: 40292.5, 0.00933804/step, 18.0743 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43032000 1940.1687 10512.3412 6881.1335 76.0137 -81710.2886 760.3855 0.0000 0.0000 24297.1962 -37243.0498 308.7719 -61540.2460 -37067.8371 309.7780 61.5397 84.1376 349757.2388 -3.0249 -3.7457 PRESSURE: 43032500 -140.741 98.4828 -55.5982 98.4828 -46.7763 -294.361 -55.5982 -294.361 -596.499 GPRESSURE: 43032500 -114.327 162.555 -87.3951 194.761 -69.8906 -380.57 20.6455 -59.181 -549.742 PRESSAVG: 43032500 -46.1421 -7.09642 -4.75509 -7.09642 24.7197 -15.4981 -4.75509 -15.4981 -7.11867 GPRESSAVG: 43032500 -45.2512 -7.31671 -4.57015 -5.75927 24.2967 -14.8066 -4.24128 -15.5483 -9.61805 TIMING: 43032500 CPU: 40297.1, 0.00927611/step Wall: 40297.1, 0.00927611/step, 17.9531 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43032500 1947.0577 10582.8323 6885.5384 101.8567 -81628.1228 630.1526 0.0000 0.0000 24323.1448 -37157.5402 309.1017 -61480.6850 -36989.4382 309.5972 -261.3387 -244.6532 350655.0059 -9.5137 -10.1908 LDB: ============= START OF LOAD BALANCING ============== 40303.3 LDB: ============== END OF LOAD BALANCING =============== 40303.3 LDB: =============== DONE WITH MIGRATION ================ 40303.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40303.7 LDB: Largest compute 3083 load 0.048228 is 14.7% of average load 0.328072 LDB: Average compute 0.011216 is 3.4% of average load 0.328072 LDB: TIME 40303.7 LOAD: AVG 0.328072 MAX 0.360012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40303.7 LOAD: AVG 0.328072 MAX 0.360012 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40303.7 LOAD: AVG 0.328072 MAX 0.345798 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40303.7 LDB: =============== DONE WITH MIGRATION ================ 40303.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43033000 -417.082 218.817 20.464 218.817 173.703 33.9395 20.464 33.9395 32.6906 GPRESSURE: 43033000 -243.164 176.822 104.288 69.3756 6.22727 178.205 149.177 -82.4362 135.458 PRESSAVG: 43033000 -50.233 7.07486 17.0963 7.07486 84.1737 -4.43992 17.0963 -4.43992 34.4569 GPRESSAVG: 43033000 -48.498 6.92811 16.0467 3.83103 83.941 -4.74614 16.6783 -5.33394 35.7765 TIMING: 43033000 CPU: 40301.8, 0.00934697/step Wall: 40301.8, 0.00934697/step, 18.089 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43033000 1902.2636 10603.8980 6864.8711 90.2518 -81502.8469 571.1035 0.0000 0.0000 24507.1344 -36963.3245 311.4399 -61470.4588 -36788.6991 310.5519 -70.2298 -33.8262 350676.3310 22.7992 23.7398 PRESSURE: 43033500 -74.616 131.553 131.162 131.553 -424.653 -92.5484 131.162 -92.5484 390.603 GPRESSURE: 43033500 -66.2206 218.05 217.429 41.4218 -418.319 -129.219 86.9676 -75.447 427.239 PRESSAVG: 43033500 -14.3558 -5.16829 -8.68622 -5.16829 30.3341 13.2567 -8.68622 13.2567 -23.2635 GPRESSAVG: 43033500 -14.609 -5.91919 -8.33469 -5.03922 31.6239 13.6043 -9.06126 14.5471 -25.1451 TIMING: 43033500 CPU: 40306.4, 0.00930954/step Wall: 40306.4, 0.00930954/step, 18.0152 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43033500 1922.3767 10647.4260 6902.0353 99.2911 -81319.4322 521.3816 0.0000 0.0000 24304.6174 -36922.3041 308.8662 -61226.9215 -36754.1200 310.9622 -36.2219 -19.1000 351901.3882 -2.4284 -2.7101 PRESSURE: 43034000 256.362 -46.4825 -25.5694 -46.4825 -328.612 -381.307 -25.5694 -381.307 183.34 GPRESSURE: 43034000 139.357 36.294 -31.6035 -195.132 -182.238 -305.735 11.6176 -329.177 197.562 PRESSAVG: 43034000 -46.6113 84.0055 10.1584 84.0055 24.2442 -74.3747 10.1584 -74.3747 7.87071 GPRESSAVG: 43034000 -46.0463 83.1619 9.24671 85.8801 23.3557 -74.4317 11.9123 -74.2807 7.80343 TIMING: 43034000 CPU: 40311, 0.00923782/step Wall: 40311, 0.00923782/step, 17.8752 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43034000 1880.2337 10482.3842 6882.6815 93.1614 -81382.2746 641.4134 0.0000 0.0000 24302.0294 -37100.3710 308.8334 -61402.4004 -36932.8564 311.2185 37.0301 51.5604 351299.6860 -4.8321 -4.9624 PRESSURE: 43034500 -565.928 -216.976 -128.961 -216.976 -29.1972 377.938 -128.961 377.938 -547.732 GPRESSURE: 43034500 -558.581 -6.27982 -115.06 -63.1074 -21.3411 431.858 -121.895 291.116 -443.23 PRESSAVG: 43034500 -7.06593 4.84436 -21.7498 4.84436 -2.35316 4.53602 -21.7498 4.53602 10.1157 GPRESSAVG: 43034500 -6.95281 4.69287 -20.2107 5.12862 -3.30131 2.89483 -23.5737 5.98993 11.7862 TIMING: 43034500 CPU: 40315.7, 0.00925154/step Wall: 40315.7, 0.00925154/step, 17.9004 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43034500 1892.6567 10416.7784 6910.8409 68.3901 -81419.5841 547.3726 0.0000 0.0000 24451.3066 -37132.2388 310.7304 -61583.5455 -36949.1236 310.2613 -380.9523 -341.0505 351685.1989 0.2322 0.5107 LDB: ============= START OF LOAD BALANCING ============== 40318.1 LDB: ============== END OF LOAD BALANCING =============== 40318.1 LDB: =============== DONE WITH MIGRATION ================ 40318.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40318.5 LDB: Largest compute 1272 load 0.041832 is 12.7% of average load 0.329196 LDB: Average compute 0.011224 is 3.4% of average load 0.329196 LDB: TIME 40318.5 LOAD: AVG 0.329196 MAX 0.3547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40318.5 LOAD: AVG 0.329196 MAX 0.3547 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40318.5 LOAD: AVG 0.329196 MAX 0.347059 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40318.5 LDB: =============== DONE WITH MIGRATION ================ 40318.5 Info: useSync: 1 useProxySync: 0 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 10.1743 259.474 21.403 259.474 -461.546 39.3092 21.403 39.3092 -796.659 GPRESSURE: 43035000 -106.946 115.801 -29.1686 93.6943 -409.982 1.05676 100.947 -137.817 -753.309 PRESSAVG: 43035000 20.313 28.1728 -40.0379 28.1728 -23.9776 -47.1139 -40.0379 -47.1139 19.1835 GPRESSAVG: 43035000 21.1825 29.412 -41.0081 26.6284 -23.227 -48.6079 -39.0595 -47.8108 19.5829 TIMING: 43035000 CPU: 40320.5, 0.00968207/step Wall: 40320.5, 0.00968207/step, 18.7321 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43035000 1981.2799 10500.9257 6892.8882 86.1040 -81780.6660 927.0815 0.0000 0.0000 24454.5603 -36937.8265 310.7717 -61392.3868 -36768.0812 310.7508 -416.0103 -423.4123 351782.9344 5.1730 5.8461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43035000 PRESSURE: 43035500 -115.389 32.747 -219.192 32.747 -11.2368 -165.754 -219.192 -165.754 124.015 GPRESSURE: 43035500 13.2987 11.7484 -150.7 -30.5498 -9.32327 -257.57 -297.5 -28.4053 20.127 PRESSAVG: 43035500 20.7801 72.3362 -22.7503 72.3362 -8.21818 10.6054 -22.7503 10.6054 -31.8183 GPRESSAVG: 43035500 21.7845 71.3056 -21.7216 71.9164 -9.64756 10.7312 -24.4957 10.0627 -32.2092 TIMING: 43035500 CPU: 40325.1, 0.00924453/step Wall: 40325.1, 0.00924452/step, 17.8843 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43035500 1840.3633 10348.6924 6902.9822 88.9732 -81702.0224 785.3304 0.0000 0.0000 24576.7374 -37158.9436 312.3244 -61735.6810 -36980.4163 309.7615 -0.8703 8.0341 349690.6950 -6.4188 -6.6908 PRESSURE: 43036000 98.5089 311.564 -63.2212 311.564 450.721 436.658 -63.2212 436.658 -0.471281 GPRESSURE: 43036000 262.382 343.336 41.6273 200.358 307.195 376.545 -62.7832 186.982 -31.7688 PRESSAVG: 43036000 38.0035 7.13626 -46.803 7.13626 12.734 9.36866 -46.803 9.36866 -15.0001 GPRESSAVG: 43036000 36.2324 8.72617 -45.1507 7.43379 15.2343 7.8736 -46.9578 10.4866 -15.2452 TIMING: 43036000 CPU: 40329.8, 0.00924801/step Wall: 40329.8, 0.00924801/step, 17.8898 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43036000 1883.9557 10416.6250 6878.1548 91.4129 -81695.0829 747.4672 0.0000 0.0000 24249.2921 -37428.1752 308.1632 -61677.4673 -37256.0423 309.3890 182.9194 179.2694 350043.9459 11.9125 12.0738 LDB: ============= START OF LOAD BALANCING ============== 40333.1 LDB: ============== END OF LOAD BALANCING =============== 40333.1 LDB: =============== DONE WITH MIGRATION ================ 40333.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40333.5 LDB: Largest compute 1272 load 0.041378 is 12.6% of average load 0.329212 LDB: Average compute 0.011217 is 3.4% of average load 0.329212 LDB: TIME 40333.5 LOAD: AVG 0.329212 MAX 0.351867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40333.5 LOAD: AVG 0.329212 MAX 0.351867 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40333.5 LOAD: AVG 0.329212 MAX 0.347071 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40333.5 LDB: =============== DONE WITH MIGRATION ================ 40333.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43036500 183.225 215.408 -122.619 215.408 -44.9131 97.5955 -122.619 97.5955 -94.7223 GPRESSURE: 43036500 222.708 -26.2165 -122.979 179.136 -6.60697 110.118 -77.6202 116.862 -115.949 PRESSAVG: 43036500 -4.43927 32.8968 -31.0093 32.8968 -19.4958 -6.5421 -31.0093 -6.5421 8.78961 GPRESSAVG: 43036500 -3.1574 30.5059 -31.9595 34.1287 -20.3944 -6.4835 -32.7412 -7.68723 9.57164 TIMING: 43036500 CPU: 40334.4, 0.00923057/step Wall: 40334.4, 0.00923057/step, 17.8547 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43036500 1894.1021 10344.4043 6963.3252 91.0412 -81419.9000 624.6086 0.0000 0.0000 24330.8548 -37171.5637 309.1997 -61502.4184 -36994.7652 309.7457 14.5299 33.3843 349723.8684 -5.0485 -4.6600 PRESSURE: 43037000 400.708 167.013 -66.4261 167.013 -105.137 -261.875 -66.4261 -261.875 -362.371 GPRESSURE: 43037000 426.69 70.8521 17.6698 83.3724 -109.522 -271.583 -245.358 -175.149 -390.268 PRESSAVG: 43037000 61.8017 18.9161 47.55 18.9161 -25.4415 11.4837 47.55 11.4837 -1.3237 GPRESSAVG: 43037000 61.241 18.9547 47.1804 16.6878 -25.8384 11.2618 49.3101 9.68588 -0.205586 TIMING: 43037000 CPU: 40339, 0.00923113/step Wall: 40339, 0.00923113/step, 17.8546 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43037000 1857.6530 10552.3717 6926.0454 87.1839 -81565.1613 822.6495 0.0000 0.0000 24285.3739 -37033.8839 308.6217 -61319.2578 -36859.1785 310.6224 -22.2667 -24.3666 350677.7895 11.6788 11.7323 PRESSURE: 43037500 298.145 74.3933 182.452 74.3933 -278.614 285.241 182.452 285.241 479.472 GPRESSURE: 43037500 334.619 -183.703 278.455 -10.7429 -270.068 243.022 65.0796 332.17 516.103 PRESSAVG: 43037500 -48.4779 9.45663 51.2727 9.45663 56.3647 50.4033 51.2727 50.4033 15.4829 GPRESSAVG: 43037500 -49.0654 9.20135 50.3822 9.25576 56.9472 51.0387 53.0541 51.4003 14.6396 TIMING: 43037500 CPU: 40343.6, 0.00923806/step Wall: 40343.6, 0.00923806/step, 17.8667 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43037500 1881.2130 10495.0781 6928.8201 87.6622 -81476.6148 641.5583 0.0000 0.0000 24389.6784 -37052.6046 309.9472 -61442.2830 -36875.8406 309.7387 166.3342 193.5515 351460.2747 7.7899 7.5071 LDB: ============= START OF LOAD BALANCING ============== 40347.9 LDB: ============== END OF LOAD BALANCING =============== 40347.9 LDB: =============== DONE WITH MIGRATION ================ 40347.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40348.3 LDB: Largest compute 3083 load 0.043401 is 13.2% of average load 0.329961 LDB: Average compute 0.011262 is 3.4% of average load 0.329961 LDB: TIME 40348.3 LOAD: AVG 0.329961 MAX 0.349277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40348.3 LOAD: AVG 0.329961 MAX 0.349277 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40348.3 LOAD: AVG 0.329961 MAX 0.34786 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40348.3 LDB: =============== DONE WITH MIGRATION ================ 40348.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43038000 -17.196 201.037 -101.119 201.037 -645.536 -73.2072 -101.119 -73.2072 -410.349 GPRESSURE: 43038000 -195.436 159.665 -172.528 -0.823262 -399.073 -10.7626 -141.557 -184.087 -397.893 PRESSAVG: 43038000 -26.4781 9.61019 22.7901 9.61019 -3.93035 -52.4131 22.7901 -52.4131 9.19181 GPRESSAVG: 43038000 -28.2923 11.6162 23.7117 9.67965 -3.24629 -51.3058 20.6199 -54.4415 9.66434 TIMING: 43038000 CPU: 40348.2, 0.00922763/step Wall: 40348.2, 0.00922763/step, 17.8452 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43038000 1980.3843 10412.4636 6861.6585 92.6426 -81656.8163 729.9194 0.0000 0.0000 24435.8097 -37143.9382 310.5335 -61579.7479 -36971.5526 310.6261 -357.6936 -330.8007 349537.9143 -7.0722 -7.2914 PRESSURE: 43038500 -508.26 -21.9733 309.345 -21.9733 -100.156 -188.359 309.345 -188.359 -345.445 GPRESSURE: 43038500 -316.554 167.06 123.691 -46.5943 -69.0949 -214.555 350.031 40.2464 -460.061 PRESSAVG: 43038500 19.3136 -26.1731 -45.1183 -26.1731 13.8528 47.1465 -45.1183 47.1465 5.98671 GPRESSAVG: 43038500 18.4657 -24.715 -47.2853 -24.0955 13.6989 47.0264 -43.7626 49.0183 4.99837 TIMING: 43038500 CPU: 40352.8, 0.00925694/step Wall: 40352.8, 0.00925694/step, 17.9006 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43038500 1913.0074 10378.9615 6919.0627 87.7903 -81665.3740 677.3035 0.0000 0.0000 24415.7392 -37273.5094 310.2784 -61689.2486 -37082.4166 310.0070 -317.9536 -281.9033 349266.7293 13.0510 12.3877 PRESSURE: 43039000 -374.861 -225.795 83.3202 -225.795 -409.163 -345.801 83.3202 -345.801 482.192 GPRESSURE: 43039000 -449.466 -144.221 127.508 -367.318 -331.886 -225.57 192.74 -358.806 442.163 PRESSAVG: 43039000 -82.355 42.3466 -28.5124 42.3466 82.623 48.6636 -28.5124 48.6636 -6.01912 GPRESSAVG: 43039000 -82.6672 43.9537 -29.0273 43.7202 82.7963 49.4781 -27.5936 48.3917 -4.29628 TIMING: 43039000 CPU: 40357.5, 0.00928562/step Wall: 40357.5, 0.00928563/step, 17.9548 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43039000 1895.9327 10549.3235 6849.4713 106.8053 -81664.5974 620.4157 0.0000 0.0000 24270.3156 -37372.3332 308.4303 -61642.6488 -37202.8817 309.5060 -100.6108 -113.0633 350765.1066 -1.9170 -1.3890 LDB: ============= START OF LOAD BALANCING ============== 40362.7 LDB: ============== END OF LOAD BALANCING =============== 40362.7 LDB: =============== DONE WITH MIGRATION ================ 40362.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40363.1 LDB: Largest compute 458 load 0.042225 is 12.9% of average load 0.327783 LDB: Average compute 0.011221 is 3.4% of average load 0.327783 LDB: TIME 40363.1 LOAD: AVG 0.327783 MAX 0.354283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40363.1 LOAD: AVG 0.327783 MAX 0.354283 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40363.1 LOAD: AVG 0.327783 MAX 0.345397 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40363.1 LDB: =============== DONE WITH MIGRATION ================ 40363.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43039500 789.523 -28.1253 51.9028 -28.1253 657.213 -135.331 51.9028 -135.331 282.239 GPRESSURE: 43039500 727.868 51.3459 -21.169 -206.345 762.993 -177.189 80.199 -168.528 221.126 PRESSAVG: 43039500 -40.026 19.0754 16.0801 19.0754 53.2641 25.6325 16.0801 25.6325 18.8038 GPRESSAVG: 43039500 -41.9292 18.4826 16.1159 18.5486 54.5468 22.9684 15.7233 24.8403 19.7809 TIMING: 43039500 CPU: 40362.1, 0.00926135/step Wall: 40362.1, 0.00926135/step, 17.9066 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43039500 1843.6587 10494.3210 6823.9427 76.3156 -81761.8110 928.8588 0.0000 0.0000 24496.2593 -37098.4549 311.3017 -61594.7142 -36919.1850 308.8180 576.3247 570.6625 349948.6594 10.6807 10.7995 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 -211.984 101.487 67.3127 101.487 -499.251 -192.057 67.3127 -192.057 231.376 GPRESSURE: 43040000 -237.56 116.338 148.754 -141.389 -463.122 -193.8 -43.5775 -170.149 341.34 PRESSAVG: 43040000 -9.71078 17.0404 4.22148 17.0404 63.7757 -8.79772 4.22148 -8.79772 -13.3604 GPRESSAVG: 43040000 -9.4431 16.9044 4.39151 17.0133 64.0513 -8.54851 5.20276 -8.22764 -12.596 TIMING: 43040000 CPU: 40366.8, 0.00934863/step Wall: 40366.8, 0.00934863/step, 18.074 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43040000 1849.6675 10495.9788 6911.4365 91.2381 -81490.5988 483.8787 0.0000 0.0000 24603.5819 -37054.8173 312.6655 -61658.3992 -36873.2868 310.9327 -159.9530 -119.7804 351948.1534 13.5682 14.0041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43040000 PRESSURE: 43040500 -424.199 -126.538 46.8973 -126.538 75.773 237.046 46.8973 237.046 -291.745 GPRESSURE: 43040500 -281.416 -153.905 32.0193 -235.744 90.7915 322.193 -10.8481 15.8122 -411.636 PRESSAVG: 43040500 -1.89786 7.43904 10.8354 7.43904 11.2806 38.2726 10.8354 38.2726 -0.970178 GPRESSAVG: 43040500 0.528424 6.47286 9.40951 8.90545 10.7618 38.5907 10.3649 37.8466 -0.660449 TIMING: 43040500 CPU: 40371.5, 0.00937229/step Wall: 40371.5, 0.00937229/step, 18.1185 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43040500 1895.6759 10375.0679 6837.9866 94.6407 -81684.2381 789.4812 0.0000 0.0000 24388.0006 -37303.3851 309.9259 -61691.3858 -37122.1609 310.0390 -213.3903 -200.7535 350442.2230 2.8042 3.5432 LDB: ============= START OF LOAD BALANCING ============== 40377.7 LDB: ============== END OF LOAD BALANCING =============== 40377.7 LDB: =============== DONE WITH MIGRATION ================ 40377.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40378 LDB: Largest compute 1536 load 0.042217 is 12.8% of average load 0.329940 LDB: Average compute 0.011277 is 3.4% of average load 0.329940 LDB: TIME 40378 LOAD: AVG 0.32994 MAX 0.354719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40378.1 LOAD: AVG 0.32994 MAX 0.354719 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40378.1 LOAD: AVG 0.32994 MAX 0.347837 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40378.1 LDB: =============== DONE WITH MIGRATION ================ 40378.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43041000 -222.56 -139.454 -6.97327 -139.454 556.152 287.936 -6.97327 287.936 481.665 GPRESSURE: 43041000 -253.109 -110.902 -37.849 -172.771 591.654 249.366 35.5175 260.222 506.295 PRESSAVG: 43041000 -72.0352 21.3844 42.3404 21.3844 40.9248 -39.5995 42.3404 -39.5995 -4.41465 GPRESSAVG: 43041000 -73.403 22.9211 41.6194 20.5686 41.478 -39.1555 43.6056 -36.2988 -4.2642 TIMING: 43041000 CPU: 40376.2, 0.00934238/step Wall: 40376.2, 0.00934238/step, 18.0593 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43041000 1908.9508 10520.7352 6868.6234 95.2668 -81798.9312 795.3324 0.0000 0.0000 24342.8080 -37267.2145 309.3516 -61610.0225 -37087.9682 309.2939 271.7522 281.6134 348804.5302 -11.8417 -12.0630 PRESSURE: 43041500 78.5317 -238.419 -80.7221 -238.419 -613.911 204.4 -80.7221 204.4 319.61 GPRESSURE: 43041500 70.9541 -116.889 -63.0671 -234.345 -434.06 226.363 -23.441 37.0591 232.21 PRESSAVG: 43041500 10.7276 43.9986 -15.4918 43.9986 7.2043 -38.1353 -15.4918 -38.1353 -4.86416 GPRESSAVG: 43041500 11.6673 45.384 -14.2184 44.9637 6.32043 -37.2438 -14.82 -38.8952 -4.53638 TIMING: 43041500 CPU: 40380.8, 0.00925604/step Wall: 40380.8, 0.00925604/step, 17.8912 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43041500 1967.6795 10402.8269 6866.0220 97.5993 -81623.7898 682.0687 0.0000 0.0000 24112.0948 -37495.4987 306.4196 -61607.5935 -37319.3378 309.9023 -71.9231 -43.6322 350249.9382 4.3559 4.4838 PRESSURE: 43042000 -173.506 -137.596 200.848 -137.596 -550.193 -268.927 200.848 -268.927 522.432 GPRESSURE: 43042000 -118.689 -313.628 233.182 -32.1953 -574.634 -63.7876 131.316 -298.023 542.425 PRESSAVG: 43042000 -21.6841 -8.48277 -40.7227 -8.48277 -16.9814 12.3402 -40.7227 12.3402 5.16099 GPRESSAVG: 43042000 -21.6257 -8.15145 -41.1615 -7.2682 -17.4322 12.5146 -39.3068 11.8259 4.22532 TIMING: 43042000 CPU: 40385.4, 0.00923637/step Wall: 40385.4, 0.00923637/step, 17.8519 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43042000 1819.9087 10406.5429 6816.9161 78.9450 -81794.4095 772.4088 0.0000 0.0000 24312.7135 -37586.9746 308.9691 -61899.6880 -37398.1247 308.8928 -67.0891 -50.2995 349823.5130 -11.1682 -11.6109 PRESSURE: 43042500 752.204 238.593 -150.551 238.593 539.936 -341.983 -150.551 -341.983 884.747 GPRESSURE: 43042500 798.899 155.488 -33.0925 202.162 672.23 -277.649 -84.9133 -130.92 796.11 PRESSAVG: 43042500 7.0404 15.2012 24.8239 15.2012 23.8621 -35.7171 24.8239 -35.7171 19.0206 GPRESSAVG: 43042500 8.63041 15.7199 25.2575 14.668 24.2931 -34.8628 23.4504 -33.6758 19.3979 TIMING: 43042500 CPU: 40390, 0.00926572/step Wall: 40390, 0.00926571/step, 17.9073 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43042500 1879.9238 10392.3525 6878.6461 86.0783 -81730.4554 802.7188 0.0000 0.0000 24411.7541 -37278.9818 310.2277 -61690.7359 -37100.4843 309.1215 725.6289 755.7463 348349.8095 16.6410 17.4405 LDB: ============= START OF LOAD BALANCING ============== 40392.5 LDB: ============== END OF LOAD BALANCING =============== 40392.5 LDB: =============== DONE WITH MIGRATION ================ 40392.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40392.9 LDB: Largest compute 3083 load 0.041531 is 12.6% of average load 0.330156 LDB: Average compute 0.011254 is 3.4% of average load 0.330156 LDB: TIME 40392.9 LOAD: AVG 0.330156 MAX 0.356316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40392.9 LOAD: AVG 0.330156 MAX 0.356316 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40392.9 LOAD: AVG 0.330156 MAX 0.347968 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40392.9 LDB: =============== DONE WITH MIGRATION ================ 40392.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43043000 -51.5898 -288.865 -64.5867 -288.865 -847.924 112.371 -64.5867 112.371 7.27349 GPRESSURE: 43043000 -144.297 -452.39 -34.8705 -384.031 -720.744 140.445 -38.2283 67.0587 -35.4911 PRESSAVG: 43043000 23.7074 28.3234 -36.7762 28.3234 -51.0386 26.8562 -36.7762 26.8562 -16.2338 GPRESSAVG: 43043000 23.2017 27.0977 -36.4767 26.3963 -50.3791 26.5785 -36.3544 27.72 -14.6284 TIMING: 43043000 CPU: 40394.7, 0.00928322/step Wall: 40394.7, 0.00928323/step, 17.9398 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43043000 1961.4821 10405.2653 6821.5162 100.7525 -81265.0081 516.4872 0.0000 0.0000 24284.5917 -37174.9133 308.6118 -61459.5050 -37010.5913 309.0951 -297.4135 -300.1774 352012.3893 -14.5217 -13.9353 PRESSURE: 43043500 -150.16 -248.118 411.007 -248.118 166.043 184.337 411.007 184.337 -316.233 GPRESSURE: 43043500 66.5639 -321.301 277.184 -291.243 36.3577 -41.72 220.184 -45.3712 -289.645 PRESSAVG: 43043500 18.8847 57.6762 25.5879 57.6762 -38.6627 -17.6695 25.5879 -17.6695 35.4998 GPRESSAVG: 43043500 21.5849 57.7923 26.0213 56.8311 -39.85 -19.4945 24.5421 -17.5543 35.6582 TIMING: 43043500 CPU: 40399.3, 0.00928328/step Wall: 40399.3, 0.00928328/step, 17.9386 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43043500 1917.2738 10500.0411 6856.4125 85.8078 -81398.6748 775.7976 0.0000 0.0000 24577.2617 -36686.0804 312.3310 -61263.3421 -36506.7096 311.2233 -100.1166 -62.2411 350687.8061 5.2406 5.7977 PRESSURE: 43044000 -386.328 210.564 65.4865 210.564 -796.955 -114.771 65.4865 -114.771 -4.63706 GPRESSURE: 43044000 -301.462 131.934 86.7333 126.174 -755.735 -181.107 -82.5472 -5.67238 -100.401 PRESSAVG: 43044000 -7.73062 65.0324 31.4182 65.0324 46.6974 -13.6564 31.4182 -13.6564 0.680874 GPRESSAVG: 43044000 -6.66397 62.6936 32.0693 66.2794 46.5885 -13.678 30.8183 -14.0092 1.14516 TIMING: 43044000 CPU: 40404, 0.00927781/step Wall: 40404, 0.00927781/step, 17.9268 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43044000 1922.0453 10569.0697 6838.5921 91.0292 -81483.2061 582.3570 0.0000 0.0000 24432.8498 -37047.2628 310.4958 -61480.1126 -36873.7127 311.3642 -395.9733 -385.8663 350733.0163 13.2159 13.6899 LDB: ============= START OF LOAD BALANCING ============== 40407.3 LDB: ============== END OF LOAD BALANCING =============== 40407.3 LDB: =============== DONE WITH MIGRATION ================ 40407.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40407.7 LDB: Largest compute 1536 load 0.042167 is 12.9% of average load 0.327490 LDB: Average compute 0.011219 is 3.4% of average load 0.327490 LDB: TIME 40407.7 LOAD: AVG 0.32749 MAX 0.356684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40407.7 LOAD: AVG 0.32749 MAX 0.356684 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40407.7 LOAD: AVG 0.32749 MAX 0.344765 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40407.7 LDB: =============== DONE WITH MIGRATION ================ 40407.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43044500 553.1 -226.08 61.6159 -226.08 377.679 -142.507 61.6158 -142.507 -42.4939 GPRESSURE: 43044500 531.512 -259.752 91.5225 -33.3585 419.028 -62.894 96.6768 103.953 3.77969 PRESSAVG: 43044500 -38.3361 21.8083 14.8902 21.8083 14.8622 -27.2929 14.8902 -27.2929 -34.8699 GPRESSAVG: 43044500 -37.9452 23.8986 15.0548 21.7146 14.4221 -28.0361 15.401 -27.1835 -37.6972 TIMING: 43044500 CPU: 40408.6, 0.00931465/step Wall: 40408.6, 0.00931465/step, 17.9967 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43044500 1835.9323 10407.4199 6858.0118 89.4571 -81475.4541 723.7163 0.0000 0.0000 24424.6640 -37136.2528 310.3918 -61560.9167 -36959.6742 309.5689 296.0952 318.1065 352413.8868 -19.4480 -20.4068 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 154.926 -222.144 -25.9662 -222.144 356.171 -102.754 -25.9662 -102.754 243.082 GPRESSURE: 43045000 97.8867 -189.933 -36.7971 -221.489 347.372 57.941 -63.6347 -84.146 333.747 PRESSAVG: 43045000 -23.2407 -25.9244 26.9132 -25.9244 -13.8581 4.13191 26.9132 4.13191 -2.12344 GPRESSAVG: 43045000 -23.7359 -25.9518 24.4819 -26.0398 -15.316 5.0818 26.5022 3.56708 -1.55653 TIMING: 43045000 CPU: 40413.3, 0.00936061/step Wall: 40413.3, 0.0093606/step, 18.0842 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43045000 1890.1387 10395.4028 6873.0846 90.5545 -81422.7833 673.3171 0.0000 0.0000 24231.6155 -37268.6700 307.9385 -61500.2855 -37101.1912 309.7347 251.3930 259.6684 351347.2436 -13.0741 -13.5362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43045000 PRESSURE: 43045500 -163.701 20.5609 -127.657 20.5609 -50.6724 -179.159 -127.657 -179.159 -176.544 GPRESSURE: 43045500 -240.632 -121.762 -17.4818 -2.18694 67.1186 -213.995 -63.0457 -93.2987 -75.1688 PRESSAVG: 43045500 -20.9519 9.83009 -31.8203 9.83009 -10.1474 -14.758 -31.8203 -14.758 -2.97873 GPRESSAVG: 43045500 -20.469 7.63668 -30.73 10.3873 -10.2828 -14.4629 -30.9306 -16.6851 -3.11633 TIMING: 43045500 CPU: 40417.9, 0.00923562/step Wall: 40417.9, 0.00923562/step, 17.8414 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43045500 1946.0238 10451.3938 6916.7570 87.9425 -81288.9571 542.0255 0.0000 0.0000 24491.5129 -36853.3016 311.2413 -61344.8145 -36673.9043 310.4565 -130.3059 -82.8939 351830.3224 -11.3594 -11.2894 LDB: ============= START OF LOAD BALANCING ============== 40422.2 LDB: ============== END OF LOAD BALANCING =============== 40422.2 LDB: =============== DONE WITH MIGRATION ================ 40422.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40422.6 LDB: Largest compute 1140 load 0.041301 is 12.5% of average load 0.329843 LDB: Average compute 0.011243 is 3.4% of average load 0.329843 LDB: TIME 40422.6 LOAD: AVG 0.329843 MAX 0.362635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40422.6 LOAD: AVG 0.329843 MAX 0.362635 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40422.6 LOAD: AVG 0.329843 MAX 0.347676 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40422.6 LDB: =============== DONE WITH MIGRATION ================ 40422.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43046000 -462.469 47.4075 87.0197 47.4075 -293.803 -109.478 87.0197 -109.478 79.3111 GPRESSURE: 43046000 -314.075 -125.884 -117.378 8.43427 -317.296 -178.493 89.4947 -134.132 51.5534 PRESSAVG: 43046000 26.2912 -27.7156 -2.44411 -27.7156 19.9663 14.0591 -2.44411 14.0591 22.8761 GPRESSAVG: 43046000 27.3302 -26.246 -3.10963 -27.8325 18.6933 14.4453 -6.31186 15.2713 22.7625 TIMING: 43046000 CPU: 40422.6, 0.00933363/step Wall: 40422.6, 0.00933363/step, 18.0295 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43046000 1933.0973 10570.1345 6908.8168 92.8942 -81415.9856 564.7331 0.0000 0.0000 24496.5108 -36849.7990 311.3048 -61346.3098 -36672.8280 312.2199 -225.6536 -193.2728 351876.7376 23.0445 22.9287 PRESSURE: 43046500 152.111 -242.598 -70.9237 -242.598 -154.687 -145.494 -70.9237 -145.494 337.68 GPRESSURE: 43046500 198.166 29.9223 -16.9743 -302.348 -170.122 -167.834 8.20387 -182.282 403.659 PRESSAVG: 43046500 54.3141 15.809 -60.2093 15.809 -0.197492 -39.1376 -60.2093 -39.1376 39.4876 GPRESSAVG: 43046500 53.986 14.3244 -61.624 15.5194 1.10791 -40.4496 -57.9262 -39.9724 39.3835 TIMING: 43046500 CPU: 40427.2, 0.00927164/step Wall: 40427.2, 0.00927164/step, 17.9084 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43046500 1967.0611 10426.5676 6903.2145 93.7332 -81245.7896 571.9830 0.0000 0.0000 24445.0442 -36838.1861 310.6508 -61283.2303 -36658.6956 311.1316 111.7013 143.9006 351568.5322 31.2014 31.4925 PRESSURE: 43047000 610.915 100.235 353.903 100.235 151.417 81.0247 353.903 81.0247 213.516 GPRESSURE: 43047000 483.975 -56.493 320.437 255.296 263.482 13.7897 169.735 53.9626 226.227 PRESSAVG: 43047000 -0.487264 64.7254 -10.4765 64.7254 15.4604 -19.2349 -10.4765 -19.2349 -48.727 GPRESSAVG: 43047000 -1.67875 66.6786 -9.27084 62.0539 15.3372 -18.1063 -11.5901 -19.6467 -50.0785 TIMING: 43047000 CPU: 40431.8, 0.00922909/step Wall: 40431.8, 0.00922909/step, 17.825 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43047000 1907.8207 10422.6447 6817.3588 86.0007 -81266.2194 639.6185 0.0000 0.0000 24568.2140 -36824.5620 312.2161 -61392.7760 -36649.4413 310.5328 325.2830 324.5613 351646.5841 -11.2513 -12.1400 LDB: ============= START OF LOAD BALANCING ============== 40437.1 LDB: ============== END OF LOAD BALANCING =============== 40437.1 LDB: =============== DONE WITH MIGRATION ================ 40437.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40437.4 LDB: Largest compute 166 load 0.041595 is 12.7% of average load 0.328389 LDB: Average compute 0.011213 is 3.4% of average load 0.328389 LDB: TIME 40437.4 LOAD: AVG 0.328389 MAX 0.362777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40437.4 LOAD: AVG 0.328389 MAX 0.362777 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40437.4 LOAD: AVG 0.328389 MAX 0.345818 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40437.4 LDB: =============== DONE WITH MIGRATION ================ 40437.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43047500 176.852 88.0224 54.4699 88.0224 -243.298 189.866 54.4699 189.866 -92.8741 GPRESSURE: 43047500 56.9456 129.841 70.5811 158.001 32.1137 183.777 188.205 45.7868 -205.157 PRESSAVG: 43047500 -50.2081 9.65855 -17.3314 9.65855 10.2715 -26.7455 -17.3314 -26.7455 14.1488 GPRESSAVG: 43047500 -50.8751 9.04978 -17.0197 10.0088 10.74 -25.4307 -15.7797 -25.8724 14.6918 TIMING: 43047500 CPU: 40436.5, 0.00927501/step Wall: 40436.5, 0.00927501/step, 17.9124 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43047500 1921.2713 10411.3416 6840.5803 92.4125 -81226.4848 584.3113 0.0000 0.0000 24300.6113 -37075.9565 308.8153 -61376.5678 -36900.4996 311.3436 -53.1067 -38.6993 351815.9007 -8.5959 -8.4811 PRESSURE: 43048000 -714.847 -123.243 -25.9127 -123.243 -539.772 -259.097 -25.9127 -259.097 -295.119 GPRESSURE: 43048000 -697.503 0.0567661 -65.2979 -145.227 -438.032 -78.5972 -39.5127 -206.461 -287.025 PRESSAVG: 43048000 -12.9868 18.3791 -10.93 18.3791 39.7999 -6.04808 -10.93 -6.04808 17.7964 GPRESSAVG: 43048000 -13.6306 17.49 -9.39561 18.942 39.7143 -6.3044 -12.0072 -6.26203 19.5272 TIMING: 43048000 CPU: 40441.1, 0.00926177/step Wall: 40441.1, 0.00926177/step, 17.8855 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43048000 1964.0176 10265.7357 6876.9928 87.8910 -81258.1323 300.2269 0.0000 0.0000 24247.1596 -37516.1086 308.1361 -61763.2683 -37342.9818 309.1658 -516.5794 -474.1867 351722.2587 14.8699 15.2037 PRESSURE: 43048500 -117.611 42.269 -255.853 42.269 123.071 -212.723 -255.853 -212.723 -79.1473 GPRESSURE: 43048500 -325.683 105.778 -31.9448 -49.6735 139.473 -287.424 -82.9122 -189.339 182.6 PRESSAVG: 43048500 -52.0159 -29.8289 10.3742 -29.8289 47.7624 -44.8648 10.3742 -44.8648 6.1684 GPRESSAVG: 43048500 -51.8535 -29.2581 10.1357 -31.1432 49.237 -44.773 11.756 -46.4296 5.73828 TIMING: 43048500 CPU: 40445.7, 0.00923988/step Wall: 40445.7, 0.00923988/step, 17.8419 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43048500 1937.3252 10425.7650 6871.0241 98.6222 -81580.7582 620.2220 0.0000 0.0000 24166.5704 -37461.2293 307.1119 -61627.7998 -37296.0285 307.3265 -24.5623 -1.2035 351207.1475 0.6383 1.0406 LDB: ============= START OF LOAD BALANCING ============== 40451.9 LDB: ============== END OF LOAD BALANCING =============== 40451.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40451.9 LDB: ============= START OF LOAD BALANCING ============== 40452.3 LDB: Largest compute 3084 load 0.042368 is 12.9% of average load 0.327621 LDB: Average compute 0.011174 is 3.4% of average load 0.327621 LDB: TIME 40452.3 LOAD: AVG 0.327621 MAX 0.350291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40452.3 LOAD: AVG 0.327621 MAX 0.350291 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40452.3 LOAD: AVG 0.327621 MAX 0.345131 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40452.3 LDB: =============== DONE WITH MIGRATION ================ 40452.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43049000 255.065 -79.1561 147.056 -79.1561 -334.746 265.91 147.056 265.91 -131.662 GPRESSURE: 43049000 316.097 -66.1485 35.0428 -274.803 -325.942 270.136 95.0478 452.1 -152.558 PRESSAVG: 43049000 -29.9564 -28.9434 3.4677 -28.9434 33.6595 -21.7756 3.4677 -21.7756 -4.01493 GPRESSAVG: 43049000 -29.5666 -25.8953 3.90744 -28.851 32.5753 -22.792 3.23362 -20.8477 -3.60992 TIMING: 43049000 CPU: 40450.4, 0.00932899/step Wall: 40450.4, 0.00932899/step, 18.0127 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43049000 1849.0592 10383.6403 6845.9074 86.5534 -81669.6578 744.8831 0.0000 0.0000 24368.8452 -37390.7693 309.6825 -61759.6145 -37209.9795 308.1709 -70.4478 -54.1345 351734.8322 -0.1039 -0.2004 PRESSURE: 43049500 -489.495 126.359 362.145 126.359 -359.007 -410.977 362.145 -410.977 59.9895 GPRESSURE: 43049500 -658.684 153.938 260.832 48.1855 -121.456 -479.335 200.271 -208.215 87.0025 PRESSAVG: 43049500 8.13905 -12.5548 40.9534 -12.5548 -4.77161 31.7923 40.9534 31.7923 13.2787 GPRESSAVG: 43049500 8.33713 -13.8808 40.7018 -12.9994 -4.93108 32.7732 41.2587 31.5294 14.0269 TIMING: 43049500 CPU: 40455, 0.0092742/step Wall: 40455, 0.0092742/step, 17.9056 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43049500 1894.2362 10468.8817 6900.2620 77.4566 -81374.0935 488.0467 0.0000 0.0000 24304.8205 -37240.3899 308.8688 -61545.2104 -37066.9253 308.9166 -262.8377 -231.0459 350997.6390 5.5487 5.8110 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 -583.073 -434.317 98.1392 -434.317 -832.35 135.462 98.1392 135.462 -355.627 GPRESSURE: 43050000 -674.262 -298.997 -9.32816 -509.914 -729.772 174.248 23.6879 126.404 -307.28 PRESSAVG: 43050000 -45.9198 16.7688 -24.9621 16.7688 -28.1775 -9.55384 -24.9621 -9.55384 -11.5329 GPRESSAVG: 43050000 -45.2999 17.4133 -26.1013 14.0478 -28.4756 -12.2402 -23.8399 -6.24169 -11.6329 TIMING: 43050000 CPU: 40459.6, 0.0092595/step Wall: 40459.6, 0.0092595/step, 17.876 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43050000 1895.9190 10507.9233 6880.1732 99.5138 -81347.1111 457.6739 0.0000 0.0000 24476.8604 -37029.0475 311.0551 -61505.9078 -36852.5803 310.0449 -590.3499 -570.4378 352171.2595 -28.5434 -28.4695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43050000 PRESSURE: 43050500 330.661 -111.545 -335.513 -111.545 487.509 -99.3218 -335.513 -99.3218 30.9317 GPRESSURE: 43050500 256.48 -90.2462 -454.887 -77.9191 478.742 -41.4427 -117.276 -276.473 115.577 PRESSAVG: 43050500 -41.462 -30.009 -17.4455 -30.009 50.9525 7.09356 -17.4455 7.09356 9.70403 GPRESSAVG: 43050500 -42.9725 -29.8161 -18.8806 -28.353 52.1096 5.87873 -15.4035 4.54597 10.9896 TIMING: 43050500 CPU: 40464.3, 0.00926895/step Wall: 40464.3, 0.00926895/step, 17.8929 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43050500 1895.5691 10408.4439 6897.9288 91.4607 -81750.1512 925.8485 0.0000 0.0000 24508.8889 -37022.0113 311.4621 -61530.9002 -36839.1541 310.4221 283.0337 283.5996 350361.7143 6.3982 6.7089 LDB: ============= START OF LOAD BALANCING ============== 40466.7 LDB: ============== END OF LOAD BALANCING =============== 40466.7 LDB: =============== DONE WITH MIGRATION ================ 40466.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40467.1 LDB: Largest compute 1118 load 0.041621 is 12.7% of average load 0.328412 LDB: Average compute 0.011214 is 3.4% of average load 0.328412 LDB: TIME 40467.1 LOAD: AVG 0.328412 MAX 0.351239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40467.1 LOAD: AVG 0.328412 MAX 0.351239 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40467.1 LOAD: AVG 0.328412 MAX 0.346241 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40467.1 LDB: =============== DONE WITH MIGRATION ================ 40467.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43051000 -422.093 -184.61 372.968 -184.61 -95.5622 -74.3104 372.968 -74.3104 -93.5471 GPRESSURE: 43051000 -345.171 83.1941 535.811 -155.575 -15.3994 -92.9871 272.058 32.9649 -151.048 PRESSAVG: 43051000 27.6691 -43.2332 -61.6183 -43.2332 -14.6301 -13.2787 -61.6183 -13.2787 0.676124 GPRESSAVG: 43051000 27.8224 -42.7991 -61.7646 -43.2719 -15.3653 -13.1171 -61.0359 -10.8181 -0.473369 TIMING: 43051000 CPU: 40468.9, 0.00931535/step Wall: 40468.9, 0.00931535/step, 17.9812 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43051000 1941.0279 10537.4386 6858.7503 84.1045 -81215.2302 529.2338 0.0000 0.0000 24570.8990 -36693.7761 312.2502 -61264.6751 -36520.6251 311.5277 -203.7341 -170.5396 350671.2061 4.5717 3.9946 PRESSURE: 43051500 -583.632 -344.949 39.9046 -344.949 -244.603 -403.358 39.9046 -403.358 -197.527 GPRESSURE: 43051500 -522.433 -354.041 -32.5396 -331.852 -218.515 -438.166 227.553 -225.661 -198.946 PRESSAVG: 43051500 0.734705 -40.3642 -35.7653 -40.3642 -11.1391 -5.30162 -35.7653 -5.30162 2.43923 GPRESSAVG: 43051500 0.668656 -41.0964 -36.6945 -39.4957 -9.47892 -6.09099 -33.6419 -6.39517 2.71846 TIMING: 43051500 CPU: 40473.6, 0.00930062/step Wall: 40473.6, 0.00930062/step, 17.9515 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43051500 1923.6653 10473.9283 6867.0258 82.6261 -81214.6041 560.0189 0.0000 0.0000 24391.5973 -36915.7424 309.9716 -61307.3398 -36750.4671 311.6128 -341.9208 -313.2980 351653.9569 -2.6551 -2.0306 PRESSURE: 43052000 24.3075 -226.896 -64.639 -226.896 -867.023 -367.945 -64.639 -367.945 -32.9827 GPRESSURE: 43052000 -41.8194 -117.509 -86.308 -295.792 -715.826 -517.337 -23.1448 -303.993 -48.8722 PRESSAVG: 43052000 -67.6731 -41.8944 -50.776 -41.8944 5.94794 -55.2615 -50.776 -55.2615 -7.5366 GPRESSAVG: 43052000 -66.2033 -40.7395 -51.4257 -43.8207 5.54483 -56.3639 -52.2744 -56.4093 -8.50347 TIMING: 43052000 CPU: 40478.2, 0.00928305/step Wall: 40478.2, 0.00928305/step, 17.9163 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43052000 1930.1212 10443.6756 6871.9078 102.0572 -81260.0110 538.3490 0.0000 0.0000 24376.9795 -36996.9208 309.7858 -61373.9003 -36813.2521 310.8852 -291.8994 -268.8392 352295.5746 -23.0872 -23.0540 LDB: ============= START OF LOAD BALANCING ============== 40481.6 LDB: ============== END OF LOAD BALANCING =============== 40481.6 LDB: =============== DONE WITH MIGRATION ================ 40481.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40482 LDB: Largest compute 732 load 0.041890 is 12.8% of average load 0.327125 LDB: Average compute 0.011195 is 3.4% of average load 0.327125 LDB: TIME 40482 LOAD: AVG 0.327125 MAX 0.364655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40482 LOAD: AVG 0.327125 MAX 0.364655 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40482 LOAD: AVG 0.327125 MAX 0.344867 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40482 LDB: =============== DONE WITH MIGRATION ================ 40482 Info: useSync: 1 useProxySync: 0 PRESSURE: 43052500 -189.353 -376.163 8.28355 -376.163 -170.998 28.4392 8.28355 28.4392 -9.35429 GPRESSURE: 43052500 -203.957 -141.141 -3.14139 -327.906 -160.663 140.208 -148.074 -149.748 71.1404 PRESSAVG: 43052500 41.4212 -40.8113 26.0496 -40.8113 -55.3019 -12.3328 26.0496 -12.3328 -23.8683 GPRESSAVG: 43052500 41.6994 -41.3901 25.0033 -40.5605 -55.1327 -12.1385 27.0058 -11.6663 -23.8976 TIMING: 43052500 CPU: 40482.9, 0.00927805/step Wall: 40482.9, 0.00927805/step, 17.9054 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43052500 1948.3095 10406.7842 6867.7257 98.6997 -81232.1252 558.1862 0.0000 0.0000 24361.0841 -36991.3358 309.5838 -61352.4199 -36821.9262 311.3163 -123.2353 -97.8266 350715.6090 -12.5830 -12.4437 PRESSURE: 43053000 -257.841 212.937 96.2415 212.937 238.728 105.916 96.2415 105.916 -666.604 GPRESSURE: 43053000 -191.467 -40.7227 116.525 169.082 118.973 125.347 -130.815 -54.3061 -564.928 PRESSAVG: 43053000 19.4797 41.2112 27.6284 41.2112 -42.2978 13.722 27.6284 13.722 -4.07225 GPRESSAVG: 43053000 19.1923 39.5054 26.3149 40.3343 -41.4134 13.7805 28.4775 12.7936 -3.09423 TIMING: 43053000 CPU: 40487.5, 0.00926061/step Wall: 40487.5, 0.00926061/step, 17.8704 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43053000 1936.6420 10629.7236 6882.6668 92.7271 -81510.6600 686.7370 0.0000 0.0000 24305.2268 -36976.9367 308.8740 -61282.1635 -36805.5540 310.4678 -228.5726 -212.4740 351240.1812 -8.9634 -8.4384 PRESSURE: 43053500 -64.9136 165.973 -83.4445 165.973 -205.82 -8.20391 -83.4445 -8.20391 -655.322 GPRESSURE: 43053500 -146.308 63.3918 -146.613 239.816 -154.147 -51.7389 -22.469 -59.1888 -572.252 PRESSAVG: 43053500 41.0224 33.9214 -30.0749 33.9214 24.1376 -87.4158 -30.0749 -87.4158 6.18069 GPRESSAVG: 43053500 41.767 33.7038 -28.4917 33.6677 23.4062 -86.4077 -29.4887 -86.2519 5.7902 TIMING: 43053500 CPU: 40492.1, 0.00924896/step Wall: 40492.1, 0.00924896/step, 17.8466 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43053500 1889.4205 10440.6727 6849.2497 85.6233 -81068.6308 537.1182 0.0000 0.0000 24661.9184 -36604.6280 313.4069 -61266.5464 -36426.1292 311.7840 -308.6852 -290.9023 351815.0109 23.7802 23.6545 LDB: ============= START OF LOAD BALANCING ============== 40496.4 LDB: ============== END OF LOAD BALANCING =============== 40496.4 LDB: =============== DONE WITH MIGRATION ================ 40496.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40496.8 LDB: Largest compute 454 load 0.043247 is 13.2% of average load 0.328448 LDB: Average compute 0.011204 is 3.4% of average load 0.328448 LDB: TIME 40496.8 LOAD: AVG 0.328448 MAX 0.347059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40496.8 LOAD: AVG 0.328448 MAX 0.347059 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40496.8 LOAD: AVG 0.328448 MAX 0.345759 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40496.8 LDB: =============== DONE WITH MIGRATION ================ 40496.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43054000 108.289 3.58263 -262.578 3.58263 -125.694 -444.655 -262.578 -444.655 -442.567 GPRESSURE: 43054000 64.1375 39.0884 -112.271 -132.671 -53.3608 -319.856 -359.892 -395.908 -432.035 PRESSAVG: 43054000 -23.1078 60.8208 -38.6307 60.8208 0.567798 -5.01247 -38.6307 -5.01247 -25.1165 GPRESSAVG: 43054000 -22.6223 61.2455 -37.7552 60.6363 0.465155 -5.17388 -40.6939 -3.75875 -26.132 TIMING: 43054000 CPU: 40496.8, 0.00928102/step Wall: 40496.8, 0.00928102/step, 17.9072 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43054000 1922.7422 10411.3869 6833.5250 85.5872 -81114.6887 521.9905 0.0000 0.0000 24326.1117 -37013.3451 309.1394 -61339.4568 -36833.2571 311.0331 -153.3241 -140.4195 351981.4474 -15.8855 -16.0964 PRESSURE: 43054500 -145.104 23.0094 -336.458 23.0094 -414.213 80.7766 -336.458 80.7766 -641.247 GPRESSURE: 43054500 -168.403 -20.2281 -179.779 -103.76 -388.279 6.0637 -360.785 -17.4852 -603.046 PRESSAVG: 43054500 -24.2335 21.3354 -2.61013 21.3354 40.7671 -51.6717 -2.61013 -51.6717 1.37385 GPRESSAVG: 43054500 -25.7511 20.9509 -2.70462 20.1364 39.7901 -50.1301 -0.632585 -53.8848 1.28883 TIMING: 43054500 CPU: 40501.4, 0.00930314/step Wall: 40501.4, 0.00930314/step, 17.9486 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43054500 1911.0289 10389.5536 6864.8300 80.8485 -81104.8803 562.8314 0.0000 0.0000 24465.3986 -36830.3892 310.9095 -61295.7878 -36652.8895 311.0337 -400.1880 -386.5759 351653.4915 5.9691 5.1093 PRESSURE: 43055000 -191.028 68.5065 -195.34 68.5065 -318.567 -244.439 -195.34 -244.439 -258.075 GPRESSURE: 43055000 -205.555 17.0925 -300.447 74.2078 -223.846 -127.43 -351.444 -102.776 -247.688 PRESSAVG: 43055000 -65.145 88.2862 -16.1131 88.2862 -16.0636 8.28093 -16.1131 8.28093 -20.4699 GPRESSAVG: 43055000 -65.9382 87.5157 -16.6485 90.0077 -14.5607 6.87266 -16.8002 8.84487 -22.5542 TIMING: 43055000 CPU: 40506, 0.00921705/step Wall: 40506, 0.00921705/step, 17.7812 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43055000 1894.1525 10404.4079 6860.4130 93.9680 -81132.4426 691.6172 0.0000 0.0000 24453.7612 -36734.1228 310.7616 -61187.8840 -36562.7532 311.4692 -255.8899 -225.6964 353449.5294 -33.8928 -34.3510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43055000 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 LDB: ============= START OF LOAD BALANCING ============== 40511.3 LDB: ============== END OF LOAD BALANCING =============== 40511.3 LDB: =============== DONE WITH MIGRATION ================ 40511.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40511.7 LDB: Largest compute 1338 load 0.040751 is 12.4% of average load 0.327732 LDB: Average compute 0.011218 is 3.4% of average load 0.327732 LDB: TIME 40511.7 LOAD: AVG 0.327732 MAX 0.348665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40511.7 LOAD: AVG 0.327732 MAX 0.348665 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40511.7 LOAD: AVG 0.327732 MAX 0.345382 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40511.7 LDB: =============== DONE WITH MIGRATION ================ 40511.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43055500 -102.346 60.4308 -142 60.4308 651.011 -7.92768 -142 -7.92768 191.937 GPRESSURE: 43055500 -108.73 -69.2467 -128.747 164.002 636.487 -19.7166 -406.23 16.9905 215.671 PRESSAVG: 43055500 23.4294 86.8126 -46.356 86.8126 -10.0794 3.57518 -46.356 3.57518 5.26536 GPRESSAVG: 43055500 23.1224 89.2026 -44.6386 84.7327 -11.5171 2.98359 -47.205 3.90708 6.21815 TIMING: 43055500 CPU: 40510.7, 0.0094293/step Wall: 40510.7, 0.0094293/step, 18.1894 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43055500 1883.6542 10360.2251 6796.3113 94.5605 -81223.6550 609.0584 0.0000 0.0000 24621.0461 -36858.7996 312.8875 -61479.8456 -36675.3529 310.4408 246.8676 247.8092 351349.2919 6.2051 5.9412 PRESSURE: 43056000 -365.886 -14.5481 107.314 -14.5481 -520.783 -15.1154 107.314 -15.1154 -30.0108 GPRESSURE: 43056000 -288.43 -100.623 88.4027 -115.289 -585.318 61.9324 226.263 46.3153 21.4364 PRESSAVG: 43056000 -59.7551 9.71847 -4.25716 9.71847 52.5674 40.2747 -4.25716 40.2747 15.535 GPRESSAVG: 43056000 -60.9121 7.92018 -5.20393 9.50727 51.5967 42.4991 -4.59271 39.1022 15.8154 TIMING: 43056000 CPU: 40515.4, 0.00931959/step Wall: 40515.4, 0.00931959/step, 17.9765 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43056000 1938.8515 10486.8797 6841.7188 97.0172 -81027.0387 441.5873 0.0000 0.0000 24389.3122 -36831.6719 309.9426 -61220.9842 -36655.9537 311.1514 -305.5598 -284.1039 351629.7796 2.7825 2.1667 PRESSURE: 43056500 20.8409 73.1573 -349.039 73.1573 -687.597 -218.199 -349.039 -218.199 -377.947 GPRESSURE: 43056500 -264.515 180.385 -303.983 180.722 -491.921 -244.687 -322.996 -133.198 -238.512 PRESSAVG: 43056500 20.557 11.4637 -12.056 11.4637 -7.67941 67.3906 -12.056 67.3906 -12.1031 GPRESSAVG: 43056500 18.7379 10.0262 -10.228 12.9793 -6.969 66.8238 -13.5214 67.3745 -13.3564 TIMING: 43056500 CPU: 40520, 0.0092362/step Wall: 40520, 0.0092362/step, 17.8143 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43056500 1941.2945 10385.1891 6854.0043 100.0153 -81247.3843 677.0377 0.0000 0.0000 24316.4639 -36973.3796 309.0168 -61289.8434 -36798.7494 309.9120 -348.2344 -331.6492 351955.1035 0.2582 -0.5292 LDB: ============= START OF LOAD BALANCING ============== 40526.2 LDB: ============== END OF LOAD BALANCING =============== 40526.2 LDB: =============== DONE WITH MIGRATION ================ 40526.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40526.6 LDB: Largest compute 3083 load 0.041933 is 12.7% of average load 0.329254 LDB: Average compute 0.011200 is 3.4% of average load 0.329254 LDB: TIME 40526.6 LOAD: AVG 0.329254 MAX 0.359322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40526.6 LOAD: AVG 0.329254 MAX 0.359322 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40526.6 LOAD: AVG 0.329254 MAX 0.346663 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40526.6 LDB: =============== DONE WITH MIGRATION ================ 40526.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43057000 -535.822 128.64 -512.582 128.64 -94.711 -2.77445 -512.582 -2.77445 -169.965 GPRESSURE: 43057000 -377.623 206.396 -348.792 76.8956 -120.525 -30.8176 -556.954 53.8178 -275.1 PRESSAVG: 43057000 21.3732 24.2603 7.35288 24.2603 -25.9172 10.0596 7.35288 10.0596 15.5255 GPRESSAVG: 43057000 20.8435 24.156 6.51842 21.2701 -25.8452 9.98609 8.58132 12.0386 14.1861 TIMING: 43057000 CPU: 40524.7, 0.00928694/step Wall: 40524.7, 0.00928694/step, 17.9109 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43057000 1938.9272 10561.3681 6906.8326 93.9077 -81451.1928 641.7239 0.0000 0.0000 24463.1348 -36845.2984 310.8807 -61308.4332 -36660.5824 310.4648 -266.8327 -257.7496 350813.2648 3.6605 3.0615 PRESSURE: 43057500 -160.504 37.9121 -279.722 37.9121 -213.606 -148.398 -279.722 -148.398 218.075 GPRESSURE: 43057500 -51.0623 277.261 -291.158 -52.4721 -200.292 -164.918 -236.053 -319.784 137.71 PRESSAVG: 43057500 -2.87972 26.4087 7.5031 26.4087 -13.8536 -29.476 7.5031 -29.476 -5.01206 GPRESSAVG: 43057500 -3.50328 26.5427 7.72811 25.4563 -15.0783 -28.8408 10.057 -31.8537 -5.68126 TIMING: 43057500 CPU: 40529.3, 0.00923045/step Wall: 40529.3, 0.00923045/step, 17.8007 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43057500 1959.3377 10508.7154 6840.5638 77.6811 -81546.6913 683.1008 0.0000 0.0000 24482.2408 -36995.0518 311.1235 -61477.2926 -36812.1773 311.1552 -52.0119 -37.8813 351380.4610 -7.2484 -8.0876 PRESSURE: 43058000 -82.1565 68.3689 -98.0658 68.3689 31.9813 173.08 -98.0658 173.08 322.654 GPRESSURE: 43058000 -101.908 -110.505 -100.425 -25.911 152.036 272.518 -123.359 279.385 244.042 PRESSAVG: 43058000 44.263 17.5878 -6.2364 17.5878 -16.9965 6.26225 -6.2364 6.26225 27.3678 GPRESSAVG: 43058000 43.388 19.2377 -5.46021 16.2338 -17.6518 3.47735 -6.58556 6.82011 28.1119 TIMING: 43058000 CPU: 40533.9, 0.00922921/step Wall: 40533.9, 0.00922921/step, 17.797 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43058000 1835.3046 10372.5213 6849.7227 101.0672 -81550.1386 800.2962 0.0000 0.0000 24442.2987 -37148.9279 310.6159 -61591.2266 -36970.7283 310.1776 90.8262 98.0564 350722.8729 18.2114 17.9494 PRESSURE: 43058500 -167.31 100.74 93.9877 100.74 -239.318 14.8742 93.9877 14.8742 -538.801 GPRESSURE: 43058500 -211.089 148.352 150.081 16.1042 -120.271 67.1135 -91.125 172.048 -573.226 PRESSAVG: 43058500 7.25182 44.1223 -37.2881 44.1223 18.59 59.451 -37.2881 59.451 22.0345 GPRESSAVG: 43058500 6.99986 46.0791 -39.5003 43.8782 18.4885 59.8506 -37.2919 60.2379 20.665 TIMING: 43058500 CPU: 40538.5, 0.00926049/step Wall: 40538.5, 0.00926049/step, 17.856 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43058500 1985.4180 10412.6303 6859.5252 84.9476 -81186.7070 554.3859 0.0000 0.0000 24501.3926 -36788.4074 311.3669 -61289.8000 -36615.7165 311.0733 -315.1430 -301.5286 352044.8824 15.9588 15.3845 LDB: ============= START OF LOAD BALANCING ============== 40541 LDB: ============== END OF LOAD BALANCING =============== 40541 LDB: =============== DONE WITH MIGRATION ================ 40541 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40541.4 LDB: Largest compute 854 load 0.041056 is 12.5% of average load 0.327250 LDB: Average compute 0.011182 is 3.4% of average load 0.327250 LDB: TIME 40541.4 LOAD: AVG 0.32725 MAX 0.349901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40541.4 LOAD: AVG 0.32725 MAX 0.349901 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40541.4 LOAD: AVG 0.32725 MAX 0.344986 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40541.4 LDB: =============== DONE WITH MIGRATION ================ 40541.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43059000 -8.60963 479.517 -38.6888 479.517 -89.0076 -32.9343 -38.6888 -32.9343 -175.714 GPRESSURE: 43059000 -97.1407 419.285 75.7167 348.702 30.4098 4.07724 -165.162 -145.241 -183.915 PRESSAVG: 43059000 -28.8158 26.3119 -8.82521 26.3119 -30.1601 34.8271 -8.82521 34.8271 -1.86206 GPRESSAVG: 43059000 -28.0615 26.034 -9.06321 27.5 -31.1167 33.8254 -10.126 35.1265 -0.399012 TIMING: 43059000 CPU: 40543.2, 0.00929953/step Wall: 40543.2, 0.00929953/step, 17.93 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43059000 1856.1098 10370.3421 6899.2554 84.3991 -81411.3378 587.2430 0.0000 0.0000 24627.4128 -36986.5758 312.9684 -61613.9885 -36804.2780 311.0440 -91.1104 -83.5485 351856.0958 -20.2793 -19.8591 PRESSURE: 43059500 384.007 486.358 69.3177 486.358 626.563 112.658 69.3177 112.658 337.42 GPRESSURE: 43059500 409.989 360.356 0.889467 535.775 661.784 90.626 230.043 60.7385 319.606 PRESSAVG: 43059500 19.5731 2.45877 26.0886 2.45877 -19.7005 7.3706 26.0886 7.3706 -17.1256 GPRESSAVG: 43059500 19.5713 0.319588 25.8418 3.65512 -18.1874 9.09207 25.72 6.92129 -18.6794 TIMING: 43059500 CPU: 40547.8, 0.00924538/step Wall: 40547.8, 0.00924538/step, 17.8243 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43059500 1865.5690 10480.1862 6801.8819 90.0344 -81829.0633 924.4806 0.0000 0.0000 24462.6311 -37204.2802 310.8743 -61666.9113 -37018.0706 310.0940 449.3299 463.7931 350694.3592 -5.7510 -5.7652 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 -244.783 106.307 53.2098 106.307 -388.853 250.801 53.2098 250.801 -656.769 GPRESSURE: 43060000 -331.925 -51.654 -3.3057 -13.3627 -388.056 340.222 -56.5005 164.525 -489.137 PRESSAVG: 43060000 74.9283 40.748 16.9387 40.748 -59.3773 -0.522523 16.9387 -0.522522 11.6063 GPRESSAVG: 43060000 75.4892 41.8287 15.4446 40.6898 -60.2069 -0.551691 18.7073 -2.62984 11.5396 TIMING: 43060000 CPU: 40552.4, 0.0092662/step Wall: 40552.4, 0.0092662/step, 17.8632 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43060000 1886.7998 10357.9331 6818.2307 86.2463 -81510.3007 664.4513 0.0000 0.0000 24386.4861 -37310.1534 309.9066 -61696.6395 -37130.1757 309.7107 -430.1350 -403.0395 351118.0301 9.0524 8.9407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43060000 LDB: ============= START OF LOAD BALANCING ============== 40555.8 LDB: ============== END OF LOAD BALANCING =============== 40555.8 LDB: =============== DONE WITH MIGRATION ================ 40555.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40556.2 LDB: Largest compute 854 load 0.043591 is 13.3% of average load 0.328755 LDB: Average compute 0.011226 is 3.4% of average load 0.328755 LDB: TIME 40556.2 LOAD: AVG 0.328755 MAX 0.348384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40556.2 LOAD: AVG 0.328755 MAX 0.348384 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40556.2 LOAD: AVG 0.328755 MAX 0.346564 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40556.2 LDB: =============== DONE WITH MIGRATION ================ 40556.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43060500 942.828 -46.1287 -380.223 -46.1287 273.636 24.2413 -380.223 24.2413 665.738 GPRESSURE: 43060500 921.699 53.5824 -372.562 64.4336 344.986 84.5105 -274.375 -4.24084 687.402 PRESSAVG: 43060500 45.5321 4.36448 4.19093 4.36448 -60.9195 9.33219 4.19093 9.33219 -3.37293 GPRESSAVG: 43060500 45.4443 4.52153 5.70865 6.35109 -59.6865 7.48536 1.69668 8.10892 -2.77705 TIMING: 43060500 CPU: 40557.1, 0.00928978/step Wall: 40557.1, 0.00928978/step, 17.9073 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43060500 1911.8568 10515.7910 6860.6981 97.2582 -81930.7835 907.7247 0.0000 0.0000 24446.7083 -37190.7464 310.6720 -61637.4547 -37010.7025 308.7241 627.4005 651.3622 350416.8219 -6.2535 -5.6731 PRESSURE: 43061000 -81.689 -95.3115 73.8299 -95.3115 -54.2323 31.0848 73.8299 31.0848 617.561 GPRESSURE: 43061000 -92.915 -37.3084 38.6268 -234.156 103.653 -74.0085 144.299 -133.537 491.938 PRESSAVG: 43061000 15.691 14.5578 32.0044 14.5578 -68.1469 19.6475 32.0044 19.6475 6.6793 GPRESSAVG: 43061000 14.573 14.3047 31.2148 13.9872 -69.8646 19.6982 32.441 18.5132 7.16502 TIMING: 43061000 CPU: 40561.7, 0.00922557/step Wall: 40561.7, 0.00922557/step, 17.7823 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43061000 1961.1267 10529.1579 6858.3451 85.4586 -81619.7212 933.8472 0.0000 0.0000 24542.5153 -36709.2704 311.8895 -61251.7857 -36534.2706 310.8126 160.5464 167.5585 352695.1395 -15.2589 -16.0422 PRESSURE: 43061500 648.909 348.161 135.943 348.161 177.522 -155.996 135.943 -155.996 -418.062 GPRESSURE: 43061500 610.685 186.37 217.484 312.991 348.901 -261.506 232.304 38.6279 -413.518 PRESSAVG: 43061500 1.36867 41.838 49.8964 41.838 -41.1348 9.03459 49.8964 9.03459 -16.2094 GPRESSAVG: 43061500 4.25159 43.8035 48.448 43.1477 -40.9053 9.43119 52.8743 11.1902 -16.2131 TIMING: 43061500 CPU: 40566.3, 0.00925121/step Wall: 40566.3, 0.00925121/step, 17.8304 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43061500 1925.4067 10552.3526 6880.5283 91.6378 -81712.8044 932.3213 0.0000 0.0000 24445.7880 -36884.7695 310.6603 -61330.5575 -36698.9614 311.7018 136.1230 182.0223 349626.4727 -18.6585 -17.6222 LDB: ============= START OF LOAD BALANCING ============== 40570.6 LDB: ============== END OF LOAD BALANCING =============== 40570.6 LDB: =============== DONE WITH MIGRATION ================ 40570.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40571 LDB: Largest compute 1040 load 0.042900 is 13.1% of average load 0.327165 LDB: Average compute 0.011214 is 3.4% of average load 0.327165 LDB: TIME 40571 LOAD: AVG 0.327165 MAX 0.35348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40571 LOAD: AVG 0.327165 MAX 0.35348 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40571 LOAD: AVG 0.327165 MAX 0.344909 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40571 LDB: =============== DONE WITH MIGRATION ================ 40571 Info: useSync: 1 useProxySync: 0 PRESSURE: 43062000 2.05238 -314.876 366.475 -314.876 61.8357 -311.754 366.475 -311.754 310.307 GPRESSURE: 43062000 45.0909 -199.122 298.286 -199.247 128.281 -279.37 213.716 -439.981 244.656 PRESSAVG: 43062000 45.2061 64.2596 40.6855 64.2596 22.1121 0.239319 40.6855 0.239319 27.4091 GPRESSAVG: 43062000 45.1714 66.731 42.4498 64.3235 21.501 1.61748 39.5175 -1.33123 27.2859 TIMING: 43062000 CPU: 40571, 0.00928596/step Wall: 40571, 0.00928596/step, 17.8961 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43062000 1910.7909 10334.3917 6853.5765 90.6163 -81802.2631 787.3203 0.0000 0.0000 24594.6553 -37230.9121 312.5521 -61825.5673 -37039.2790 310.2476 124.7317 139.3427 350965.6741 31.5758 31.3194 PRESSURE: 43062500 121.664 -43.5274 -12.7647 -43.5274 51.0276 -137.723 -12.7647 -137.723 194.926 GPRESSURE: 43062500 -11.4525 -66.3532 7.85972 94.8167 132.974 -271.565 -36.8808 54.3834 272.037 PRESSAVG: 43062500 -52.2255 19.8112 -35.0265 19.8112 17.7513 -6.64956 -35.0265 -6.64956 -19.7728 GPRESSAVG: 43062500 -51.8063 21.4913 -38.1974 19.1723 17.8587 -6.83978 -33.7947 -5.87634 -19.486 TIMING: 43062500 CPU: 40575.6, 0.00926864/step Wall: 40575.6, 0.00926864/step, 17.8614 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43062500 1878.4209 10421.0900 6827.9434 84.7396 -81687.3901 732.1324 0.0000 0.0000 24464.7179 -37278.3459 310.9008 -61743.0638 -37102.4529 309.0951 122.5390 131.1861 349183.2433 -18.0823 -17.8112 PRESSURE: 43063000 154.882 229.602 170.038 229.602 224.532 238.214 170.038 238.214 340.601 GPRESSURE: 43063000 336.445 195.63 161.017 170.285 94.8616 120.54 154.757 261.252 285.583 PRESSAVG: 43063000 -27.9544 -6.06348 19.3492 -6.06348 -4.0274 -51.6175 19.3492 -51.6175 -25.2951 GPRESSAVG: 43063000 -26.3103 -6.54762 21.6593 -6.66445 -4.30253 -52.6337 19.8811 -53.0572 -24.9385 TIMING: 43063000 CPU: 40580.2, 0.00928186/step Wall: 40580.2, 0.00928186/step, 17.8856 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43063000 1868.0183 10478.8190 6809.6965 96.9781 -81719.2144 739.4149 0.0000 0.0000 24284.3789 -37441.9088 308.6090 -61726.2876 -37278.0393 309.3748 240.0052 238.9632 350111.1336 -19.0923 -18.5171 LDB: ============= START OF LOAD BALANCING ============== 40585.5 LDB: ============== END OF LOAD BALANCING =============== 40585.5 LDB: =============== DONE WITH MIGRATION ================ 40585.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40585.8 LDB: Largest compute 854 load 0.042518 is 13.0% of average load 0.328064 LDB: Average compute 0.011246 is 3.4% of average load 0.328064 LDB: TIME 40585.8 LOAD: AVG 0.328064 MAX 0.359404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40585.9 LOAD: AVG 0.328064 MAX 0.359404 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40585.9 LOAD: AVG 0.328064 MAX 0.345498 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40585.9 LDB: =============== DONE WITH MIGRATION ================ 40585.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43063500 -413.444 -224.148 157.045 -224.148 -410.278 149.292 157.045 149.292 -935.172 GPRESSURE: 43063500 -263.485 -273.636 214.218 -225.39 -619.046 93.3438 162.154 81.3643 -860.428 PRESSAVG: 43063500 29.5988 67.8179 -36.7489 67.8179 -7.98775 4.90715 -36.7489 4.90715 -3.61928 GPRESSAVG: 43063500 29.0219 68.3038 -37.9442 71.0485 -7.68828 5.30134 -37.3096 5.55586 -2.59663 TIMING: 43063500 CPU: 40584.9, 0.00930242/step Wall: 40584.9, 0.00930242/step, 17.924 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43063500 1985.0606 10519.1134 6874.3083 84.9420 -81126.7541 307.6215 0.0000 0.0000 24390.5453 -36965.1629 309.9582 -61355.7082 -36789.8069 310.5032 -586.2983 -580.9861 350307.2898 5.9973 6.2457 PRESSURE: 43064000 -89.4537 -18.5207 -322.871 -18.5207 -131.039 -98.2301 -322.871 -98.2301 59.5239 GPRESSURE: 43064000 -72.3949 -39.4715 -335.137 60.7153 -148.13 -233.874 -236.95 49.0708 37.662 PRESSAVG: 43064000 -31.4765 -7.26389 42.5259 -7.26389 27.2154 -12.9568 42.5259 -12.9568 -7.4164 GPRESSAVG: 43064000 -30.9505 -6.0709 41.5613 -8.98727 27.6341 -13.2752 42.9504 -13.3166 -5.52535 TIMING: 43064000 CPU: 40589.5, 0.00922255/step Wall: 40589.5, 0.00922255/step, 17.7688 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43064000 1904.2162 10513.9058 6874.2240 74.7984 -81430.0303 569.1523 0.0000 0.0000 24360.5102 -37133.2235 309.5765 -61493.7337 -36963.1100 310.6656 -53.6562 -60.9545 352113.4658 -3.8925 -2.9473 PRESSURE: 43064500 -143.959 339.624 296.553 339.624 -32.4282 198.019 296.553 198.019 -325.179 GPRESSURE: 43064500 -168.211 277.353 463.601 337.555 -77.9031 205.937 354.632 60.1179 -247.058 PRESSAVG: 43064500 35.613 36.4453 10.7913 36.4453 -59.9228 11.1567 10.7913 11.1567 -15.7953 GPRESSAVG: 43064500 37.6955 35.385 13.34 39.1815 -59.1311 11.4668 11.7969 10.8687 -13.3176 TIMING: 43064500 CPU: 40594.1, 0.00919781/step Wall: 40594.1, 0.0091978/step, 17.7198 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43064500 1929.0752 10464.9059 6863.4414 96.6401 -81650.4374 749.0798 0.0000 0.0000 24475.4025 -37071.8925 311.0366 -61547.2950 -36890.4003 309.2068 -167.1885 -164.3907 352154.2609 -13.3684 -11.5844 LDB: ============= START OF LOAD BALANCING ============== 40600.2 LDB: ============== END OF LOAD BALANCING =============== 40600.2 LDB: =============== DONE WITH MIGRATION ================ 40600.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40600.6 LDB: Largest compute 1338 load 0.040202 is 12.2% of average load 0.329017 LDB: Average compute 0.011228 is 3.4% of average load 0.329017 LDB: TIME 40600.6 LOAD: AVG 0.329017 MAX 0.355195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40600.6 LOAD: AVG 0.329017 MAX 0.355195 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40600.6 LOAD: AVG 0.329017 MAX 0.346751 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40600.6 LDB: =============== DONE WITH MIGRATION ================ 40600.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43065000 WRITING COORDINATES TO RESTART FILE AT STEP 43065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43065000 -130.596 31.3475 92.2065 31.3475 427.334 235.952 92.2065 235.952 721.832 GPRESSURE: 43065000 -103.55 84.5008 51.2019 -108.22 438.393 256.865 124.273 220.642 697.058 PRESSAVG: 43065000 9.1529 44.134 6.70263 44.134 16.6178 55.4448 6.70263 55.4448 14.7958 GPRESSAVG: 43065000 9.73078 44.2005 7.203 42.3056 16.826 53.6901 5.46896 56.135 14.6152 TIMING: 43065000 CPU: 40598.8, 0.00935171/step Wall: 40598.8, 0.00935171/step, 18.015 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43065000 1899.6748 10529.7265 6848.5652 97.6042 -81409.7377 611.3228 0.0000 0.0000 24529.3545 -36893.4896 311.7222 -61422.8441 -36716.9241 311.4611 339.5230 343.9669 351097.8518 13.5222 13.7240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43065000 PRESSURE: 43065500 -206.44 98.518 -112.625 98.518 35.9334 -123.555 -112.625 -123.555 697.261 GPRESSURE: 43065500 -13.1501 253.141 -10.6409 177.262 -136.854 -58.1052 -12.7643 11.8022 687.113 PRESSAVG: 43065500 -3.01168 60.5129 40.6742 60.5129 41.5821 26.1137 40.6742 26.1137 14.6743 GPRESSAVG: 43065500 -4.90509 60.69 40.0775 60.6768 40.6062 26.7811 41.6847 24.6286 14.151 TIMING: 43065500 CPU: 40603.4, 0.00921417/step Wall: 40603.4, 0.00921417/step, 17.7488 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43065500 1900.7550 10500.7046 6859.1417 75.6053 -81355.4889 662.3742 0.0000 0.0000 24568.6892 -36788.2188 312.2221 -61356.9079 -36615.5014 312.1702 175.5846 179.0362 349378.3353 17.7483 16.6174 PRESSURE: 43066000 -92.6304 -1.26515 -551.252 -1.26515 -609.023 110.255 -551.252 110.255 -767.3 GPRESSURE: 43066000 -19.1593 46.6255 -458.158 9.68219 -683.256 118.921 -465.416 132.861 -704.171 PRESSAVG: 43066000 37.9117 59.776 -24.5946 59.776 -49.4976 -18.4275 -24.5946 -18.4275 7.87071 GPRESSAVG: 43066000 37.0396 61.8306 -25.1531 61.5383 -52.4473 -19.5105 -24.5223 -17.4914 8.88981 TIMING: 43066000 CPU: 40608, 0.00923569/step Wall: 40608, 0.00923569/step, 17.789 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43066000 1917.5507 10500.1804 6828.8542 85.2944 -81245.7054 528.7238 0.0000 0.0000 24558.5844 -36826.5176 312.0937 -61385.1019 -36652.6052 311.3879 -489.6511 -468.8619 350692.4735 -1.2384 -2.1726 PRESSURE: 43066500 514.003 -85.3198 -96.2774 -85.3198 -558.93 -5.99111 -96.2774 -5.99111 -82.6198 GPRESSURE: 43066500 330.87 -53.7259 -119.51 -77.3731 -324.379 -71.0785 -61.7848 -40.7476 -135.509 PRESSAVG: 43066500 71.3274 29.6227 27.2813 29.6227 -29.0707 -11.6463 27.2813 -11.6463 -15.6274 GPRESSAVG: 43066500 70.303 28.5576 26.4907 28.3528 -27.9446 -12.7059 30.7325 -10.2114 -14.8622 TIMING: 43066500 CPU: 40612.6, 0.0092616/step Wall: 40612.6, 0.0092616/step, 17.8376 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43066500 1907.3453 10365.6197 6840.8259 81.2742 -81202.7015 663.2517 0.0000 0.0000 24542.5797 -36801.8050 311.8903 -61344.3847 -36621.7284 311.0330 -42.5157 -43.0062 351514.8065 8.8764 9.1654 LDB: ============= START OF LOAD BALANCING ============== 40615.1 LDB: ============== END OF LOAD BALANCING =============== 40615.1 LDB: =============== DONE WITH MIGRATION ================ 40615.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40615.4 LDB: Largest compute 3084 load 0.044811 is 13.7% of average load 0.327428 LDB: Average compute 0.011199 is 3.4% of average load 0.327428 LDB: TIME 40615.5 LOAD: AVG 0.327428 MAX 0.354245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40615.5 LOAD: AVG 0.327428 MAX 0.354245 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40615.5 LOAD: AVG 0.327428 MAX 0.345173 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40615.5 LDB: =============== DONE WITH MIGRATION ================ 40615.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43067000 -350.3 171.663 -35.9054 171.663 291.52 -304.262 -35.9054 -304.262 80.5094 GPRESSURE: 43067000 -358.403 161.944 -223.514 187.567 305.379 -174.367 -34.5821 -414.054 125.247 PRESSAVG: 43067000 33.6698 72.6606 -27.9988 72.6606 -113.752 45.3754 -27.9988 45.3754 -21.3023 GPRESSAVG: 43067000 32.6752 73.4032 -26.636 72.8452 -113.538 46.6352 -31.3609 45.7232 -20.1149 TIMING: 43067000 CPU: 40617.2, 0.00924372/step Wall: 40617.2, 0.00924372/step, 17.8019 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43067000 1811.2863 10472.6976 6852.8613 85.4816 -81218.0860 590.5190 0.0000 0.0000 24458.6644 -36946.5758 310.8239 -61405.2403 -36762.9540 311.3639 7.2430 24.0743 352247.4609 -33.7949 -33.6591 PRESSURE: 43067500 -412.501 123.995 -142.153 123.995 -96.8977 8.38219 -142.153 8.38219 -183.226 GPRESSURE: 43067500 -371.535 196.098 -171.242 107.528 -177.366 -2.24233 -75.8226 -31.1324 -61.0206 PRESSAVG: 43067500 11.2687 62.4131 -46.0068 62.4131 -27.4561 -56.7258 -46.0068 -56.7258 -14.2635 GPRESSAVG: 43067500 11.9885 61.3032 -46.9071 62.6415 -27.7399 -56.4144 -43.7735 -55.4388 -12.9842 TIMING: 43067500 CPU: 40621.9, 0.00925948/step Wall: 40621.9, 0.00925948/step, 17.8309 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43067500 1896.5932 10524.4529 6849.6400 85.0573 -81133.9996 555.6993 0.0000 0.0000 24533.6588 -36688.8982 311.7769 -61222.5570 -36521.3627 311.6020 -230.8750 -203.3073 352472.2381 -10.1503 -9.5785 PRESSURE: 43068000 14.3396 222.012 43.5565 222.012 248.991 75.6536 43.5565 75.6536 277.44 GPRESSURE: 43068000 58.7259 332.768 -20.375 288.178 336.888 44.2569 -21.4936 67.4168 221.136 PRESSAVG: 43068000 6.26856 -9.03002 49.246 -9.03002 -73.3101 -39.2521 49.246 -39.2521 -19.2431 GPRESSAVG: 43068000 5.77652 -9.73359 50.0874 -8.46168 -74.9477 -38.8163 49.4148 -39.7983 -19.6895 TIMING: 43068000 CPU: 40626.5, 0.00926125/step Wall: 40626.5, 0.00926125/step, 17.833 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43068000 1836.0079 10578.0742 6878.3488 92.3471 -81578.5400 694.0619 0.0000 0.0000 24478.9384 -37020.7617 311.0815 -61499.7001 -36834.5702 311.6123 180.2568 205.5831 351905.0407 -28.7615 -29.6202 LDB: ============= START OF LOAD BALANCING ============== 40629.9 LDB: ============== END OF LOAD BALANCING =============== 40629.9 LDB: =============== DONE WITH MIGRATION ================ 40629.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40630.3 LDB: Largest compute 3309 load 0.042869 is 13.1% of average load 0.327966 LDB: Average compute 0.011224 is 3.4% of average load 0.327966 LDB: TIME 40630.3 LOAD: AVG 0.327966 MAX 0.360196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40630.3 LOAD: AVG 0.327966 MAX 0.360196 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40630.3 LOAD: AVG 0.327966 MAX 0.345552 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40630.3 LDB: =============== DONE WITH MIGRATION ================ 40630.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43068500 -1.6768 173.181 -132.762 173.181 -557.384 321.496 -132.762 321.496 148.236 GPRESSURE: 43068500 65.4979 270.463 -348.657 176.004 -483.464 367.924 -82.8482 218.425 81.3387 PRESSAVG: 43068500 40.9787 53.5423 -25.2034 53.5423 -59.5188 9.93216 -25.2034 9.93216 5.72747 GPRESSAVG: 43068500 40.776 54.8564 -25.0874 52.2128 -60.171 9.96405 -23.2869 11.0416 5.92548 TIMING: 43068500 CPU: 40631.1, 0.00921053/step Wall: 40631.1, 0.00921053/step, 17.7341 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43068500 1908.6667 10518.7869 6847.3152 86.4124 -81517.6171 643.2612 0.0000 0.0000 24556.1462 -36957.0284 312.0627 -61513.1747 -36772.7570 310.5996 -136.9416 -112.2090 349948.3817 -4.2709 -4.4898 PRESSURE: 43069000 8.34881 224.616 91.0894 224.616 -636.806 48.2965 91.0894 48.2965 -162.63 GPRESSURE: 43069000 -25.8253 204.362 176.593 90.8149 -455.357 -109.737 -114.932 194.862 -221.839 PRESSAVG: 43069000 11.8633 115.014 -86.4384 115.014 10.9624 -9.65263 -86.4384 -9.65263 -39.9402 GPRESSAVG: 43069000 11.2219 113.672 -87.6256 116.803 12.1993 -9.66927 -86.604 -9.63799 -40.3767 TIMING: 43069000 CPU: 40635.7, 0.00920375/step Wall: 40635.7, 0.00920375/step, 17.7198 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43069000 1898.8615 10454.0650 6874.3766 96.3285 -81332.8508 584.0162 0.0000 0.0000 24427.9796 -36997.2234 310.4339 -61425.2030 -36827.8860 311.1871 -263.6960 -234.3404 351383.2914 -5.7048 -5.6518 PRESSURE: 43069500 378.234 16.6134 -87.3405 16.6134 488.63 189.607 -87.3405 189.607 624.564 GPRESSURE: 43069500 271.593 50.4585 56.3463 116.557 745.726 150.646 99.2331 145.106 557.208 PRESSAVG: 43069500 22.6911 88.4615 27.0005 88.4615 -3.51563 -25.078 27.0005 -25.078 -8.01187 GPRESSAVG: 43069500 22.1948 87.2259 28.6008 89.4211 -1.34684 -23.501 24.4304 -26.8129 -8.3285 TIMING: 43069500 CPU: 40640.3, 0.0092164/step Wall: 40640.3, 0.0092164/step, 17.7428 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43069500 1825.8649 10529.2584 6850.9089 99.2732 -81681.7612 898.5125 0.0000 0.0000 24449.2065 -37028.7368 310.7037 -61477.9433 -36858.4241 310.1858 497.1427 524.8422 351784.2654 3.7212 4.1732 LDB: ============= START OF LOAD BALANCING ============== 40644.6 LDB: ============== END OF LOAD BALANCING =============== 40644.6 LDB: =============== DONE WITH MIGRATION ================ 40644.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40645 LDB: Largest compute 1378 load 0.040510 is 12.3% of average load 0.328018 LDB: Average compute 0.011197 is 3.4% of average load 0.328018 LDB: TIME 40645 LOAD: AVG 0.328018 MAX 0.357312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40645 LOAD: AVG 0.328018 MAX 0.357312 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40645 LOAD: AVG 0.328018 MAX 0.345735 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40645 LDB: =============== DONE WITH MIGRATION ================ 40645 Info: useSync: 1 useProxySync: 0 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 -578.695 -200.576 -126.972 -200.576 483.518 -65.361 -126.972 -65.361 -179.825 GPRESSURE: 43070000 -697.589 -242.2 1.15839 -179.746 494.983 14.3118 -151.36 81.2765 -24.852 PRESSAVG: 43070000 16.1483 53.3043 -9.7915 53.3043 12.2862 -46.9785 -9.7915 -46.9785 -21.0733 GPRESSAVG: 43070000 15.192 53.3667 -12.4365 53.3672 10.2194 -46.3968 -7.95046 -47.6322 -19.6086 TIMING: 43070000 CPU: 40645, 0.00927601/step Wall: 40645, 0.00927601/step, 17.8563 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43070000 1927.1272 10331.8669 6889.6130 85.8327 -81287.4567 510.7099 0.0000 0.0000 24555.3749 -36986.9320 312.0529 -61542.3069 -36809.5816 310.8810 -91.6674 -75.8194 350960.4621 2.4537 1.9343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43070000 PRESSURE: 43070500 69.3574 166.251 -386.124 166.251 -329.249 184.578 -386.124 184.578 121.572 GPRESSURE: 43070500 100.335 188.194 -421.102 6.70795 -363.889 133.504 -274.164 128.882 152.157 PRESSAVG: 43070500 5.36002 9.2396 -2.808 9.2396 12.1576 -57.8078 -2.808 -57.8078 -5.56534 GPRESSAVG: 43070500 5.90405 9.84213 -1.67763 9.47274 13.1227 -56.3471 -1.81355 -58.2873 -5.82259 TIMING: 43070500 CPU: 40649.6, 0.00928718/step Wall: 40649.6, 0.00928718/step, 17.8765 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43070500 1879.5250 10482.7612 6824.2587 100.6708 -81090.5753 571.6355 0.0000 0.0000 24481.5436 -36750.1805 311.1146 -61231.7241 -36572.7718 311.0535 -46.1065 -37.1322 350060.3168 3.9841 4.4014 PRESSURE: 43071000 134.214 55.1525 63.2547 55.1525 108.12 354.247 63.2547 354.247 -396.354 GPRESSURE: 43071000 39.8181 -106.899 101.494 -7.46114 201.357 370.1 223.13 319.481 -370.812 PRESSAVG: 43071000 -28.3509 63.0312 -0.909461 63.0312 56.7763 -14.6168 -0.909461 -14.6168 -8.02531 GPRESSAVG: 43071000 -29.2154 63.0636 -1.75104 64.4479 55.8451 -16.3493 -1.94519 -15.0423 -9.10066 TIMING: 43071000 CPU: 40654.2, 0.00925634/step Wall: 40654.2, 0.00925634/step, 17.8159 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43071000 1930.9390 10425.7583 6844.9628 100.0516 -81372.0338 632.3714 0.0000 0.0000 24349.2823 -37088.6684 309.4338 -61437.9507 -36909.1501 310.7179 -51.3401 -43.2123 350699.6136 6.8000 5.8430 LDB: ============= START OF LOAD BALANCING ============== 40659.4 LDB: ============== END OF LOAD BALANCING =============== 40659.4 LDB: =============== DONE WITH MIGRATION ================ 40659.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40659.8 LDB: Largest compute 732 load 0.042326 is 12.8% of average load 0.329977 LDB: Average compute 0.011260 is 3.4% of average load 0.329977 LDB: TIME 40659.8 LOAD: AVG 0.329977 MAX 0.348662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40659.8 LOAD: AVG 0.329977 MAX 0.348662 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40659.8 LOAD: AVG 0.329977 MAX 0.347879 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40659.8 LDB: =============== DONE WITH MIGRATION ================ 40659.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43071500 103.701 -114.457 210.626 -114.457 50.4288 -337.255 210.626 -337.255 -331.21 GPRESSURE: 43071500 155.358 -54.2352 218.594 -71.5518 107.26 -369.964 40.0299 -252.007 -357.919 PRESSAVG: 43071500 -11.4304 90.0878 8.00799 90.0878 84.0135 -38.7183 8.00799 -38.7183 0.283603 GPRESSAVG: 43071500 -9.58381 89.3665 9.30438 90.934 85.0514 -38.187 4.51898 -37.0057 -0.525654 TIMING: 43071500 CPU: 40658.8, 0.00923606/step Wall: 40658.8, 0.00923605/step, 17.7756 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43071500 1882.6304 10483.2296 6866.3413 92.4591 -81466.4550 585.5799 0.0000 0.0000 24316.4521 -37239.7626 309.0166 -61556.2148 -37071.8511 309.5248 -59.0269 -31.7669 351927.5438 24.2889 24.9806 PRESSURE: 43072000 -3.19675 386.027 93.2859 386.027 114.974 -46.6283 93.2859 -46.6283 -298.045 GPRESSURE: 43072000 -216.333 450.149 -107.381 449.065 335.135 -41.5674 196.133 48.926 -311.693 PRESSAVG: 43072000 -41.0122 40.7497 -50.1139 40.7497 37.0135 -42.2787 -50.1139 -42.2787 27.6562 GPRESSAVG: 43072000 -41.7816 39.0796 -49.6329 38.9704 37.1005 -42.847 -49.2272 -43.5588 28.1875 TIMING: 43072000 CPU: 40663.5, 0.00930235/step Wall: 40663.5, 0.00930235/step, 17.9019 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43072000 1908.7435 10437.8430 6883.3717 91.0974 -81411.7369 619.0357 0.0000 0.0000 24480.8335 -36990.8120 311.1056 -61471.6455 -36804.3052 309.7432 -62.0892 -64.2973 350681.8947 7.8858 7.8355 PRESSURE: 43072500 -362.978 221.217 287.927 221.217 -129.457 -228.85 287.927 -228.85 -159.971 GPRESSURE: 43072500 -299.293 170.444 172.114 234.887 -266.139 -179.834 186.331 -268.239 -69.3048 PRESSAVG: 43072500 -22.7702 73.0274 -3.16961 73.0274 -3.15108 -53.5564 -3.16961 -53.5564 26.4931 GPRESSAVG: 43072500 -23.7016 74.1254 -4.1858 74.0204 -3.41437 -52.4285 -2.69751 -53.0896 25.6403 TIMING: 43072500 CPU: 40668.2, 0.00932087/step Wall: 40668.2, 0.00932087/step, 17.9362 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43072500 1952.6557 10389.5134 6835.5096 98.7960 -81516.6376 574.5784 0.0000 0.0000 24277.0331 -37388.5514 308.5157 -61665.5845 -37213.2155 309.7473 -217.4688 -211.5791 350268.3503 0.1906 -0.4919 LDB: ============= START OF LOAD BALANCING ============== 40674.4 LDB: ============== END OF LOAD BALANCING =============== 40674.4 LDB: =============== DONE WITH MIGRATION ================ 40674.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40674.7 LDB: Largest compute 1536 load 0.043512 is 13.2% of average load 0.328691 LDB: Average compute 0.011234 is 3.4% of average load 0.328691 LDB: TIME 40674.7 LOAD: AVG 0.328691 MAX 0.354872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40674.7 LOAD: AVG 0.328691 MAX 0.354872 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40674.7 LOAD: AVG 0.328691 MAX 0.3456 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40674.7 LDB: =============== DONE WITH MIGRATION ================ 40674.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43073000 -294.742 386.965 -121.942 386.965 22.8464 -333.25 -121.942 -333.25 -26.7737 GPRESSURE: 43073000 -441.774 286.465 -267.448 262.066 109.466 -174.353 -43.4694 -339.84 56.9935 PRESSAVG: 43073000 26.2575 79.617 -50.9594 79.617 -22.8238 -30.9306 -50.9594 -30.9306 14.5486 GPRESSAVG: 43073000 25.5076 80.2837 -50.6587 80.3999 -23.7708 -30.7164 -51.1309 -29.4431 15.0239 TIMING: 43073000 CPU: 40672.8, 0.00934574/step Wall: 40672.8, 0.00934574/step, 17.9828 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43073000 1899.0121 10515.5448 6831.4848 88.5117 -81274.3994 533.0699 0.0000 0.0000 24114.2116 -37292.5645 306.4465 -61406.7761 -37119.4978 308.7176 -99.5563 -91.7716 350758.8232 5.9941 5.5869 PRESSURE: 43073500 801.527 -470.444 -357.525 -470.444 610.929 221.149 -357.525 221.149 -396.702 GPRESSURE: 43073500 717.643 -486.58 -406.683 -265.924 653.016 286.781 -239.399 119.583 -290.781 PRESSAVG: 43073500 -101.621 22.0661 -7.22873 22.0661 74.284 -34.403 -7.22873 -34.403 38.0224 GPRESSAVG: 43073500 -99.9326 22.2437 -6.71303 21.3391 73.4419 -35.4422 -6.38219 -36.2192 37.7882 TIMING: 43073500 CPU: 40677.5, 0.00934692/step Wall: 40677.5, 0.00934692/step, 17.9837 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43073500 1949.8400 10402.5016 6869.9539 82.0154 -81561.7231 761.8376 0.0000 0.0000 24295.9425 -37199.6320 308.7560 -61495.5745 -37019.5379 309.7079 338.5845 359.9592 351132.4153 3.5617 3.7658 PRESSURE: 43074000 176.394 -356.267 -241.879 -356.267 -207.659 -459.903 -241.879 -459.903 142.464 GPRESSURE: 43074000 186.678 -324.996 -325.788 -240.193 -214.956 -287.946 -289.93 -440.839 172.92 PRESSAVG: 43074000 0.427975 -11.1741 -31.8823 -11.1741 2.75999 -64.0804 -31.8823 -64.0804 -4.56906 GPRESSAVG: 43074000 0.709545 -11.6544 -32.3939 -11.3783 3.96009 -63.593 -31.0456 -61.6447 -4.98277 TIMING: 43074000 CPU: 40682.1, 0.00928462/step Wall: 40682.1, 0.00928462/step, 17.8626 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43074000 1937.7325 10565.1604 6817.8620 84.0637 -81580.4118 593.0879 0.0000 0.0000 24388.4583 -37194.0471 309.9317 -61582.5055 -37014.8263 310.0360 37.0665 48.2140 351086.2997 -0.4604 -0.1044 PRESSURE: 43074500 -142.915 24.1279 147.781 24.1279 111.377 -15.527 147.781 -15.527 -133.039 GPRESSURE: 43074500 -51.6626 -54.4741 85.7916 69.2219 158.639 -74.306 139.621 47.1499 -216.356 PRESSAVG: 43074500 26.4772 48.9143 50.8607 48.9143 -61.0826 -109.282 50.8607 -109.282 -8.40692 GPRESSAVG: 43074500 26.0903 47.4027 51.6259 49.3194 -61.6161 -109.509 49.4352 -109.597 -8.18351 TIMING: 43074500 CPU: 40686.8, 0.0092396/step Wall: 40686.8, 0.0092396/step, 17.7747 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43074500 1852.9666 10531.5124 6818.0886 84.9504 -81491.7593 691.9553 0.0000 0.0000 24346.8749 -37165.4113 309.4033 -61512.2861 -36991.5490 309.8773 -54.8592 -36.4599 350770.0552 -14.3374 -14.5698 LDB: ============= START OF LOAD BALANCING ============== 40689.2 LDB: ============== END OF LOAD BALANCING =============== 40689.2 LDB: =============== DONE WITH MIGRATION ================ 40689.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40689.6 LDB: Largest compute 898 load 0.043958 is 13.4% of average load 0.328805 LDB: Average compute 0.011217 is 3.4% of average load 0.328805 LDB: TIME 40689.6 LOAD: AVG 0.328805 MAX 0.351703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40689.6 LOAD: AVG 0.328805 MAX 0.351703 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40689.6 LOAD: AVG 0.328805 MAX 0.346563 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40689.6 LDB: =============== DONE WITH MIGRATION ================ 40689.6 Info: useSync: 1 useProxySync: 0 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 7.26266 425.325 -127.619 425.325 -485.332 382.882 -127.619 382.882 476.244 GPRESSURE: 43075000 -72.2589 420.304 -148.764 522.688 -335.227 219.725 -240.542 367.172 465.769 PRESSAVG: 43075000 11.653 38.4045 -14.3236 38.4045 -43.6605 21.9132 -14.3236 21.9132 -30.827 GPRESSAVG: 43075000 12.0272 41.6599 -16.7343 37.043 -42.6216 22.377 -15.2838 21.956 -31.2992 TIMING: 43075000 CPU: 40691.5, 0.00940035/step Wall: 40691.5, 0.00940035/step, 18.0826 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43075000 1919.9907 10393.5673 6931.8348 93.0424 -81367.7323 730.5517 0.0000 0.0000 24460.6249 -36838.1205 310.8488 -61298.7454 -36655.3952 311.0765 -0.6086 19.4277 350365.9551 -20.9448 -20.6312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43075000 PRESSURE: 43075500 218.703 101.638 162.349 101.638 -453.994 -116.962 162.349 -116.962 319.517 GPRESSURE: 43075500 242.508 58.4356 156.003 -9.54363 -311.165 -53.6433 228.372 14.2061 208.014 PRESSAVG: 43075500 -105.341 53.6558 20.0059 53.6558 96.7523 21.6354 20.0059 21.6354 25.5991 GPRESSAVG: 43075500 -105.742 53.9461 19.5938 55.1097 95.3926 22.6397 17.9877 21.4354 25.6285 TIMING: 43075500 CPU: 40696.1, 0.00934394/step Wall: 40696.1, 0.00934394/step, 17.9728 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43075500 1936.0536 10525.5204 6870.0861 80.0752 -81395.1252 625.1804 0.0000 0.0000 24451.1009 -36907.1087 310.7278 -61358.2096 -36733.0288 310.8048 28.0753 46.4524 350640.4092 5.6700 5.0931 PRESSURE: 43076000 -40.1127 159.932 -37.8179 159.932 -568.875 42.3447 -37.8179 42.3447 -72.1201 GPRESSURE: 43076000 145.722 32.356 -46.3312 149.485 -659.177 116.69 182.635 -65.1653 -104.453 PRESSAVG: 43076000 -23.3704 47.8103 23.7421 47.8103 43.1533 -2.96316 23.7421 -2.96316 12.3868 GPRESSAVG: 43076000 -22.3654 49.4643 22.5836 46.6595 41.6759 -2.20277 24.0746 -3.33678 12.016 TIMING: 43076000 CPU: 40700.8, 0.00938415/step Wall: 40700.8, 0.00938415/step, 18.0489 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43076000 1891.9349 10405.9365 6776.2473 88.1606 -81080.8684 438.1989 0.0000 0.0000 24305.1556 -37175.2346 308.8731 -61480.3903 -36998.9923 309.8618 -227.0360 -205.9696 350880.4246 10.7232 10.4422 LDB: ============= START OF LOAD BALANCING ============== 40704.2 LDB: ============== END OF LOAD BALANCING =============== 40704.2 LDB: =============== DONE WITH MIGRATION ================ 40704.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40704.6 LDB: Largest compute 3083 load 0.041789 is 12.7% of average load 0.329709 LDB: Average compute 0.011222 is 3.4% of average load 0.329709 LDB: TIME 40704.6 LOAD: AVG 0.329709 MAX 0.357171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40704.6 LOAD: AVG 0.329709 MAX 0.357171 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40704.6 LOAD: AVG 0.329709 MAX 0.347607 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40704.6 LDB: =============== DONE WITH MIGRATION ================ 40704.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43076500 -175.717 -46.3702 -403.55 -46.3702 -360.467 209.781 -403.55 209.781 466.63 GPRESSURE: 43076500 -103.85 25.5761 -471.436 19.042 -288.143 151.505 -389.508 222.242 359.436 PRESSAVG: 43076500 -51.5239 -1.38878 3.03764 -1.38878 5.40434 -20.3818 3.03764 -20.3818 -0.960119 GPRESSAVG: 43076500 -51.4073 -3.68134 3.16113 -2.86307 5.8198 -21.4988 0.993677 -17.8384 -3.28076 TIMING: 43076500 CPU: 40705.5, 0.00932649/step Wall: 40705.5, 0.00932649/step, 17.9367 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43076500 1832.0674 10368.3398 6836.8398 78.7917 -81240.3547 538.9825 0.0000 0.0000 24320.1613 -37265.1722 309.0638 -61585.3335 -37084.1096 309.4968 -23.1846 -10.8525 351758.6065 -15.6932 -16.2894 PRESSURE: 43077000 -330.514 -5.67297 -86.5952 -5.67297 -108.694 26.9058 -86.5952 26.9058 310.594 GPRESSURE: 43077000 -176.579 42.8706 15.8424 -2.37771 -185.853 -88.7263 -147.655 82.1244 341.409 PRESSAVG: 43077000 1.83444 20.1863 35.5009 20.1863 18.6893 68.7613 35.5009 68.7613 -18.8533 GPRESSAVG: 43077000 2.79513 20.5224 37.3002 20.0794 17.9442 68.339 35.5742 66.412 -17.3283 TIMING: 43077000 CPU: 40710.1, 0.00926406/step Wall: 40710.1, 0.00926406/step, 17.8153 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43077000 1908.7971 10415.2226 6769.9877 80.9019 -81324.1243 550.4253 0.0000 0.0000 24288.0772 -37310.7125 308.6560 -61598.7897 -37142.9668 308.8026 -42.8712 -7.0077 351827.3191 0.5568 1.1370 PRESSURE: 43077500 609.275 -144.497 -13.3 -144.497 -130.17 -93.3862 -13.3 -93.3862 658.163 GPRESSURE: 43077500 675.362 73.8136 -227.942 -147.325 -182.079 -161.7 -8.90134 -77.2685 694.449 PRESSAVG: 43077500 -3.84499 46.0559 -38.2781 46.0559 -26.3404 48.2501 -38.2781 48.2501 -10.8439 GPRESSAVG: 43077500 -4.91527 46.4987 -39.0974 47.3669 -27.0623 49.2913 -37.3208 47.6127 -10.1597 TIMING: 43077500 CPU: 40714.8, 0.00925653/step Wall: 40714.8, 0.00925653/step, 17.7995 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43077500 1866.5865 10287.0036 6855.5862 96.9492 -81650.5615 826.3314 0.0000 0.0000 24381.3687 -37336.7359 309.8416 -61718.1046 -37163.6625 309.1138 379.0895 395.9107 350266.7309 -13.6764 -14.0458 LDB: ============= START OF LOAD BALANCING ============== 40719.1 LDB: ============== END OF LOAD BALANCING =============== 40719.1 LDB: =============== DONE WITH MIGRATION ================ 40719.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40719.4 LDB: Largest compute 3083 load 0.041006 is 12.4% of average load 0.329662 LDB: Average compute 0.011223 is 3.4% of average load 0.329662 LDB: TIME 40719.4 LOAD: AVG 0.329662 MAX 0.352553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40719.4 LOAD: AVG 0.329662 MAX 0.352553 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40719.4 LOAD: AVG 0.329662 MAX 0.34755 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40719.4 LDB: =============== DONE WITH MIGRATION ================ 40719.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43078000 205.674 -102.258 -472.407 -102.258 -140.035 -59.4355 -472.407 -59.4355 -646.895 GPRESSURE: 43078000 204.206 -25.4665 -310.209 -245.587 -142.576 -84.7555 -473.445 39.6629 -622.367 PRESSAVG: 43078000 -57.6458 35.9409 -20.5783 35.9409 49.446 17.8531 -20.5783 17.8531 -25.3789 GPRESSAVG: 43078000 -57.0154 34.2878 -17.9593 34.4575 50.7385 18.7485 -22.1488 17.1296 -27.447 TIMING: 43078000 CPU: 40719.4, 0.0093146/step Wall: 40719.4, 0.0093146/step, 17.9099 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43078000 1935.7994 10344.9796 6897.3957 78.6465 -81491.3635 648.7295 0.0000 0.0000 24242.4320 -37343.3808 308.0760 -61585.8128 -37159.1642 308.3491 -193.7517 -186.9123 350536.3075 -11.1929 -11.2413 PRESSURE: 43078500 -123.691 282.399 -25.8258 282.399 -336.748 -396.443 -25.8258 -396.443 299.806 GPRESSURE: 43078500 -57.2727 497.167 -143.932 170.733 -196.761 -211.083 240.92 -312.408 96.0712 PRESSAVG: 43078500 -72.8232 94.4346 13.59 94.4346 37.4507 -4.15823 13.59 -4.15823 23.265 GPRESSAVG: 43078500 -73.0487 94.2305 11.8989 96.13 36.782 -2.30166 14.6164 -6.63518 21.7318 TIMING: 43078500 CPU: 40724.1, 0.00929267/step Wall: 40724.1, 0.00929267/step, 17.8664 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43078500 1924.6882 10506.2782 6862.2284 88.0930 -81264.1543 565.6509 0.0000 0.0000 24405.6229 -36911.5927 310.1498 -61317.2156 -36734.0130 310.3988 -53.5444 -52.6543 350377.5788 -4.0358 -4.8450 PRESSURE: 43079000 -329.129 103.788 221.612 103.788 -769.96 136.172 221.612 136.172 -456.485 GPRESSURE: 43079000 -381.717 100.202 -0.23781 27.3321 -548.844 138.062 301.128 110.994 -545.575 PRESSAVG: 43079000 21.474 16.8406 9.48031 16.8406 -9.58999 -5.88044 9.48031 -5.88044 9.33582 GPRESSAVG: 43079000 20.3809 17.8928 8.5195 17.4061 -9.05996 -5.91904 7.51163 -6.8091 10.6432 TIMING: 43079000 CPU: 40728.7, 0.00924747/step Wall: 40728.7, 0.00924746/step, 17.7782 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43079000 1912.2363 10532.0089 6872.3663 89.2566 -81393.7681 612.8127 0.0000 0.0000 24484.6695 -36890.4178 311.1544 -61375.0872 -36710.9152 310.3326 -518.5249 -492.0453 350596.2345 7.0733 7.3214 LDB: ============= START OF LOAD BALANCING ============== 40733.9 LDB: ============== END OF LOAD BALANCING =============== 40733.9 LDB: =============== DONE WITH MIGRATION ================ 40733.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40734.3 LDB: Largest compute 3083 load 0.044557 is 13.5% of average load 0.329371 LDB: Average compute 0.011235 is 3.4% of average load 0.329371 LDB: TIME 40734.3 LOAD: AVG 0.329371 MAX 0.353933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40734.3 LOAD: AVG 0.329371 MAX 0.353933 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40734.3 LOAD: AVG 0.329371 MAX 0.34708 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40734.3 LDB: =============== DONE WITH MIGRATION ================ 40734.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43079500 -254.563 18.0962 220.422 18.0962 103.356 50.7335 220.422 50.7335 -403.147 GPRESSURE: 43079500 -138.419 -42.1383 203.276 88.9123 21.1206 -64.369 281.539 165.665 -386.722 PRESSAVG: 43079500 -34.9039 50.8886 -8.59402 50.8886 24.0434 -2.77626 -8.59402 -2.77626 -14.5678 GPRESSAVG: 43079500 -33.8795 48.3897 -7.67123 52.0593 23.6802 -3.32195 -8.36196 -1.96829 -14.1239 TIMING: 43079500 CPU: 40733.3, 0.00928072/step Wall: 40733.3, 0.00928072/step, 17.8409 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43079500 1919.1268 10391.7346 6887.1450 79.0820 -81444.7889 608.8209 0.0000 0.0000 24406.6719 -37152.2077 310.1632 -61558.8796 -36973.6380 310.9000 -184.7847 -168.0068 351281.3330 -8.4761 -8.1077 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 -350.211 76.3736 -134.616 76.3736 141.958 -33.5439 -134.616 -33.5439 5.60121 GPRESSURE: 43080000 -315.83 109.593 30.3007 -117.573 193.775 -21.1634 -179.461 -32.1903 15.2263 PRESSAVG: 43080000 -39.3605 70.2105 -20.0238 70.2105 9.35481 -5.20017 -20.0238 -5.20017 15.0226 GPRESSAVG: 43080000 -37.0854 70.9825 -19.389 69.2369 10.0758 -5.44147 -20.8354 -4.78403 14.5305 TIMING: 43080000 CPU: 40738, 0.00930379/step Wall: 40738, 0.00930379/step, 17.884 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43080000 1909.8842 10424.6227 6890.0322 89.9575 -81709.6652 836.4743 0.0000 0.0000 24390.3934 -37168.3009 309.9563 -61558.6943 -36994.9523 309.1474 -67.5503 -35.6095 351920.4058 -4.9944 -4.1597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43080000 PRESSURE: 43080500 -330.599 47.1798 211.018 47.1798 -249.904 -233.558 211.018 -233.558 26.688 GPRESSURE: 43080500 -396.514 50.6137 242.349 -34.4125 -166.799 -234.437 326.972 -84.0827 91.8872 PRESSAVG: 43080500 2.14989 103.968 3.37276 103.968 20.0004 -39.9144 3.37276 -39.9144 14.9273 GPRESSAVG: 43080500 3.8301 104.459 2.69877 102.07 19.8497 -38.3881 3.008 -38.1628 13.6404 TIMING: 43080500 CPU: 40742.6, 0.00924547/step Wall: 40742.6, 0.00924547/step, 17.7706 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43080500 1909.7573 10393.3727 6880.8454 86.2407 -81573.9336 575.8135 0.0000 0.0000 24554.3598 -37173.5443 312.0400 -61727.9040 -36992.3298 310.0292 -184.6053 -157.1418 351268.5431 12.3592 12.4400 LDB: ============= START OF LOAD BALANCING ============== 40748.8 LDB: ============== END OF LOAD BALANCING =============== 40748.8 LDB: =============== DONE WITH MIGRATION ================ 40748.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40749.1 LDB: Largest compute 1184 load 0.040100 is 12.2% of average load 0.329244 LDB: Average compute 0.011237 is 3.4% of average load 0.329244 LDB: TIME 40749.1 LOAD: AVG 0.329244 MAX 0.351451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40749.1 LOAD: AVG 0.329244 MAX 0.351451 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40749.1 LOAD: AVG 0.329244 MAX 0.346995 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40749.1 LDB: =============== DONE WITH MIGRATION ================ 40749.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43081000 5.14081 -18.1128 -111.327 -18.1128 301.817 72.6047 -111.327 72.6047 22.933 GPRESSURE: 43081000 -3.14462 41.8396 -199.977 -46.4203 338.751 44.9118 65.9394 255.486 77.341 PRESSAVG: 43081000 -7.89445 61.9917 19.9098 61.9917 30.3613 65.2488 19.9098 65.2488 -2.88153 GPRESSAVG: 43081000 -8.91488 61.4343 19.4878 64.0476 30.2405 65.5925 21.8632 65.2128 -1.61927 TIMING: 43081000 CPU: 40747.2, 0.00928115/step Wall: 40747.2, 0.00928115/step, 17.8379 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43081000 1892.3947 10350.7931 6885.4000 74.8870 -81440.2423 609.7860 0.0000 0.0000 24573.3510 -37053.6306 312.2813 -61626.9815 -36871.5649 310.2047 109.9636 137.6491 351212.7335 6.5284 6.5688 PRESSURE: 43081500 -44.4767 32.8996 321.199 32.8996 96.9849 -301.97 321.199 -301.97 -245.062 GPRESSURE: 43081500 -67.3392 70.1479 441.855 76.9874 195.971 -328.23 274.959 -144.997 -312.804 PRESSAVG: 43081500 -57.2457 72.5703 24.7345 72.5703 42.5047 1.12509 24.7345 1.12509 23.7832 GPRESSAVG: 43081500 -57.3664 73.7058 23.9467 69.4934 44.4302 2.27398 25.3738 2.31585 23.7464 TIMING: 43081500 CPU: 40751.8, 0.00921984/step Wall: 40751.8, 0.00921984/step, 17.7187 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43081500 1954.0358 10350.7358 6869.0775 92.7219 -81632.3630 777.6646 0.0000 0.0000 24190.6945 -37397.4330 307.4185 -61588.1275 -37221.7187 309.2732 -64.1848 -61.3907 350961.8877 3.0140 3.6034 PRESSURE: 43082000 -164.2 -117.926 -288.768 -117.926 -239.271 98.7208 -288.768 98.7208 117.365 GPRESSURE: 43082000 22.2536 -159.106 -206.527 -335.205 -285.703 111.643 -345.901 36.3622 30.5632 PRESSAVG: 43082000 -79.9728 54.3265 -11.9256 54.3265 95.9075 -26.7566 -11.9256 -26.7566 4.7869 GPRESSAVG: 43082000 -77.9206 53.2792 -12.1808 53.0598 94.1967 -27.9642 -10.7951 -27.0062 4.18829 TIMING: 43082000 CPU: 40756.5, 0.00925562/step Wall: 40756.5, 0.00925562/step, 17.7862 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43082000 1932.5717 10318.8034 6832.8518 87.2338 -81623.5673 853.9022 0.0000 0.0000 24393.1749 -37205.0295 309.9916 -61598.2044 -37027.4568 308.7964 -95.3687 -77.6289 350552.1069 6.9072 6.8214 PRESSURE: 43082500 -62.8525 160.497 69.3858 160.497 -329.689 -73.9658 69.3858 -73.9658 -89.4873 GPRESSURE: 43082500 -33.4213 196.392 163.218 128.997 -300.012 -286.07 101.257 -65.205 -91.7429 PRESSAVG: 43082500 -14.3273 44.8263 -5.16156 44.8263 4.82716 -28.2181 -5.16156 -28.2181 -17.3458 GPRESSAVG: 43082500 -13.043 44.1255 -6.76771 45.9958 7.66704 -28.6203 -5.96818 -25.4067 -16.7248 TIMING: 43082500 CPU: 40761.1, 0.00925064/step Wall: 40761.1, 0.00925064/step, 17.7754 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43082500 1902.3858 10527.5985 6861.9721 92.0158 -81343.0243 523.9683 0.0000 0.0000 24525.3146 -36909.7691 311.6709 -61435.0838 -36746.1248 310.0897 -160.6763 -141.7253 351727.9332 -8.9486 -7.3669 LDB: ============= START OF LOAD BALANCING ============== 40763.6 LDB: ============== END OF LOAD BALANCING =============== 40763.6 LDB: =============== DONE WITH MIGRATION ================ 40763.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40763.9 LDB: Largest compute 3083 load 0.042862 is 13.0% of average load 0.328701 LDB: Average compute 0.011196 is 3.4% of average load 0.328701 LDB: TIME 40763.9 LOAD: AVG 0.328701 MAX 0.354134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40763.9 LOAD: AVG 0.328701 MAX 0.354134 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40763.9 LOAD: AVG 0.328701 MAX 0.344868 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40763.9 LDB: =============== DONE WITH MIGRATION ================ 40763.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43083000 67.6782 172.849 -340.518 172.849 -440.547 -97.9518 -340.518 -97.9518 427.452 GPRESSURE: 43083000 82.9486 73.8291 -272.729 209.479 -327.256 -85.3834 -189.761 15.3669 400.513 PRESSAVG: 43083000 30.5323 50.3466 23.8359 50.3466 4.51458 -15.5453 23.8359 -15.5453 4.80071 GPRESSAVG: 43083000 30.9986 51.4306 24.034 49.3276 5.61362 -14.6489 23.4557 -16.9685 4.67423 TIMING: 43083000 CPU: 40765.7, 0.00926039/step Wall: 40765.7, 0.00926039/step, 17.7928 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43083000 1932.9973 10370.3471 6820.8164 89.3978 -81221.9029 646.9367 0.0000 0.0000 24328.0848 -37033.3229 309.1645 -61361.4076 -36857.6725 309.1873 18.1944 52.0685 352567.7746 13.2825 13.7621 PRESSURE: 43083500 -394.071 1.50132 127.201 1.50132 -162.156 -273.264 127.201 -273.264 -82.822 GPRESSURE: 43083500 -310.204 129.875 137.849 25.4779 -65.3969 -111.28 244.626 -228.207 -175.444 PRESSAVG: 43083500 -51.2788 19.6901 -48.0476 19.6901 53.9348 13.7613 -48.0476 13.7613 34.6151 GPRESSAVG: 43083500 -51.3049 17.5709 -47.3535 19.6404 52.8303 14.4671 -47.8439 12.6181 34.7931 TIMING: 43083500 CPU: 40770.4, 0.00931874/step Wall: 40770.4, 0.00931874/step, 17.9036 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43083500 1869.8705 10439.9044 6865.1733 81.1626 -80985.0026 552.4536 0.0000 0.0000 24413.2051 -36763.2330 310.2462 -61176.4381 -36577.3012 311.0952 -213.0165 -183.6816 351861.5824 12.4237 12.1061 PRESSURE: 43084000 -295.161 -68.1309 -23.7543 -68.1309 139.76 58.4742 -23.7543 58.4742 16.2283 GPRESSURE: 43084000 -110.365 -117.934 88.9486 59.1998 96.9897 99.7858 51.843 45.2481 -22.6244 PRESSAVG: 43084000 13.5338 64.0221 -30.5399 64.0221 -14.5501 20.8307 -30.5399 20.8307 34.2904 GPRESSAVG: 43084000 14.6838 65.0631 -28.5928 64.3796 -14.686 19.9778 -30.2094 19.9576 33.9969 TIMING: 43084000 CPU: 40775, 0.00926953/step Wall: 40775, 0.00926953/step, 17.8078 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43084000 1963.1278 10458.8352 6854.8282 86.1796 -81474.0671 773.7232 0.0000 0.0000 24470.7483 -36866.6249 310.9775 -61337.3732 -36689.1399 310.5869 -46.3910 -11.9999 351810.2498 11.0913 11.3316 LDB: ============= START OF LOAD BALANCING ============== 40778.4 LDB: ============== END OF LOAD BALANCING =============== 40778.4 LDB: =============== DONE WITH MIGRATION ================ 40778.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40778.8 LDB: Largest compute 1536 load 0.041100 is 12.5% of average load 0.328233 LDB: Average compute 0.011178 is 3.4% of average load 0.328233 LDB: TIME 40778.8 LOAD: AVG 0.328233 MAX 0.355126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40778.8 LOAD: AVG 0.328233 MAX 0.355126 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40778.8 LOAD: AVG 0.328233 MAX 0.34602 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40778.8 LDB: =============== DONE WITH MIGRATION ================ 40778.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43084500 -103.726 105.813 122.525 105.813 -370.528 -151.431 122.525 -151.431 -45.1571 GPRESSURE: 43084500 -160.613 50.5409 -26.3821 124.575 -207.381 -32.3953 -7.66929 -239.046 -71.453 PRESSAVG: 43084500 -39.7464 55.905 51.9709 55.905 -1.8326 19.2958 51.9709 19.2958 2.4715 GPRESSAVG: 43084500 -41.6351 57.1702 49.8503 54.6057 -0.0332025 17.776 55.2396 19.0039 2.38001 TIMING: 43084500 CPU: 40779.7, 0.00936927/step Wall: 40779.7, 0.00936927/step, 17.9981 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43084500 1918.7677 10441.1724 6849.5733 97.8763 -81417.6620 738.5268 0.0000 0.0000 24427.0771 -36944.6686 310.4225 -61371.7456 -36766.4384 310.9056 -173.1371 -146.4822 351517.1107 -13.0358 -13.0961 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 -135.407 79.451 -215.117 79.451 75.21 51.7611 -215.117 51.7611 149.092 GPRESSURE: 43085000 -99.0962 44.2659 -299.942 151.18 133.326 94.215 -46.6208 149.071 102.333 PRESSAVG: 43085000 43.303 21.2609 5.81465 21.2609 -23.6686 6.14757 5.81465 6.14757 -10.8598 GPRESSAVG: 43085000 42.9866 22.2123 7.08299 23.3282 -23.132 4.95356 5.53129 4.87134 -9.23917 TIMING: 43085000 CPU: 40784.4, 0.00932609/step Wall: 40784.4, 0.00932609/step, 17.9139 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43085000 1890.9654 10512.7476 6823.2612 88.4190 -81259.1528 612.9141 0.0000 0.0000 24394.7677 -36936.0778 310.0119 -61330.8455 -36756.7459 310.9285 29.6316 45.5209 351244.7030 2.9249 3.5385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43085000 PRESSURE: 43085500 223.006 -130.194 27.8927 -130.194 107.714 274.383 27.8927 274.383 -642.603 GPRESSURE: 43085500 207.631 -220.737 -32.2567 -114.736 112.731 203.355 -77.5844 312.635 -602.611 PRESSAVG: 43085500 38.0914 84.0824 10.3704 84.0824 -17.51 -25.438 10.3704 -25.438 -3.64921 GPRESSAVG: 43085500 35.9248 84.3265 12.328 82.3255 -18.312 -24.5187 7.2519 -24.2017 -5.1231 TIMING: 43085500 CPU: 40789, 0.00929556/step Wall: 40789, 0.00929556/step, 17.8539 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43085500 1969.3270 10386.8814 6809.9202 81.0989 -81134.1027 443.8029 0.0000 0.0000 24550.9920 -36892.0803 311.9972 -61443.0723 -36714.9259 309.7843 -103.9607 -94.0832 352257.4269 5.6441 4.1632 LDB: ============= START OF LOAD BALANCING ============== 40793.3 LDB: ============== END OF LOAD BALANCING =============== 40793.3 LDB: =============== DONE WITH MIGRATION ================ 40793.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40793.7 LDB: Largest compute 1536 load 0.041016 is 12.5% of average load 0.327466 LDB: Average compute 0.011208 is 3.4% of average load 0.327466 LDB: TIME 40793.7 LOAD: AVG 0.327466 MAX 0.353029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40793.7 LOAD: AVG 0.327466 MAX 0.353029 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40793.7 LOAD: AVG 0.327466 MAX 0.345242 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40793.7 LDB: =============== DONE WITH MIGRATION ================ 40793.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43086000 -42.2007 181.845 239.249 181.845 -527.707 342.882 239.249 342.882 -364.403 GPRESSURE: 43086000 -78.7719 -30.8201 303.938 201.602 -523.285 317.535 179.398 292.86 -292.174 PRESSAVG: 43086000 12.5576 53.7399 16.1937 53.7399 -64.9406 4.22134 16.1937 4.22134 -14.7194 GPRESSAVG: 43086000 11.8207 52.276 15.9685 52.6513 -65.5075 4.06604 17.1654 2.90113 -14.0414 TIMING: 43086000 CPU: 40793.7, 0.00929654/step Wall: 40793.7, 0.00929653/step, 17.8545 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43086000 1939.0786 10464.2730 6848.9543 104.7782 -81432.5577 633.0304 0.0000 0.0000 24204.8668 -37237.5764 307.5986 -61442.4431 -37065.7047 310.6824 -311.4366 -298.0770 351763.0370 -22.3675 -22.5761 PRESSURE: 43086500 -592.322 391.239 -82.3826 391.239 -305.515 -180.713 -82.3826 -180.713 -17.1712 GPRESSURE: 43086500 -498.338 599.066 -10.1679 319.263 -284.735 -38.083 -200.422 -214.353 -142.905 PRESSAVG: 43086500 -2.14132 79.426 -48.4657 79.426 -54.1012 12.3614 -48.4657 12.3614 -21.3047 GPRESSAVG: 43086500 -2.13206 79.1227 -50.4124 79.8306 -54.0583 12.2229 -49.2802 13.5299 -22.6483 TIMING: 43086500 CPU: 40798.3, 0.00928955/step Wall: 40798.3, 0.00928956/step, 17.8398 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43086500 1917.7204 10388.4648 6803.9495 87.2288 -81278.0130 474.1311 0.0000 0.0000 24480.7508 -37125.7675 311.1046 -61606.5183 -36951.0639 309.6000 -305.0029 -308.6595 350284.6000 -25.8491 -26.2796 PRESSURE: 43087000 -438.055 255.163 -20.1307 255.163 33.3135 105.351 -20.1307 105.351 -220.342 GPRESSURE: 43087000 -461.023 137.781 -219.555 418.447 -37.6328 70.3825 78.8834 -3.67775 -110.405 PRESSAVG: 43087000 60.4592 109.495 -22.2622 109.495 7.04341 75.1214 -22.2622 75.1214 14.605 GPRESSAVG: 43087000 61.1581 108.892 -22.0413 108.929 8.46808 75.12 -20.8491 74.3405 13.8388 TIMING: 43087000 CPU: 40803, 0.00933093/step Wall: 40803, 0.00933093/step, 17.918 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43087000 1858.6262 10425.0873 6784.9915 94.9260 -81393.2111 635.4240 0.0000 0.0000 24223.4100 -37370.7461 307.8342 -61594.1561 -37188.8411 309.4071 -208.3611 -203.0202 350842.2409 27.3692 27.8216 LDB: ============= START OF LOAD BALANCING ============== 40808.2 LDB: ============== END OF LOAD BALANCING =============== 40808.2 LDB: =============== DONE WITH MIGRATION ================ 40808.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40808.6 LDB: Largest compute 1040 load 0.045808 is 14.0% of average load 0.328345 LDB: Average compute 0.011231 is 3.4% of average load 0.328345 LDB: TIME 40808.6 LOAD: AVG 0.328345 MAX 0.352662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40808.6 LOAD: AVG 0.328345 MAX 0.352662 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40808.6 LOAD: AVG 0.328345 MAX 0.346149 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40808.6 LDB: =============== DONE WITH MIGRATION ================ 40808.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43087500 -196.713 138.555 212.922 138.555 -393.515 368.94 212.922 368.94 -422.896 GPRESSURE: 43087500 -189.786 43.8119 142.572 132.182 -333.355 420.077 163.095 290.182 -431.954 PRESSAVG: 43087500 -25.0812 58.7837 -6.88427 58.7837 21.4227 79.8578 -6.88427 79.8578 -11.3477 GPRESSAVG: 43087500 -26.0764 58.1176 -7.47792 58.411 21.007 80.9135 -8.83358 81.5098 -10.8705 TIMING: 43087500 CPU: 40807.6, 0.00926239/step Wall: 40807.6, 0.00926239/step, 17.7851 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43087500 1925.7421 10388.4072 6828.0241 82.7241 -81077.9588 441.3862 0.0000 0.0000 24324.5265 -37087.1486 309.1192 -61411.6751 -36904.0880 309.8756 -337.7078 -318.3651 351662.0335 -5.0021 -5.3133 PRESSURE: 43088000 -700.017 255.312 287.241 255.312 -505.824 135.579 287.241 135.579 284.564 GPRESSURE: 43088000 -829.768 250.391 163.956 160.841 -455.006 69.1013 319.088 -12.2533 373.274 PRESSAVG: 43088000 -50.7737 20.2309 1.03589 20.2309 36.8071 76.5469 1.03589 76.5469 -7.80411 GPRESSAVG: 43088000 -51.9743 20.2347 0.343215 21.145 36.6268 76.2625 2.1236 77.6665 -7.57736 TIMING: 43088000 CPU: 40812.2, 0.00922942/step Wall: 40812.2, 0.00922941/step, 17.7205 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43088000 1888.7458 10440.1931 6862.4499 94.5313 -81520.1866 676.1897 0.0000 0.0000 24343.3120 -37214.7647 309.3580 -61558.0767 -37041.1304 309.5859 -307.0926 -303.8334 350218.5181 -7.2569 -7.6416 PRESSURE: 43088500 -278.03 226.284 -209.597 226.284 220.899 74.8662 -209.597 74.8662 -337.464 GPRESSURE: 43088500 -108.883 135.82 -129.973 137.073 130.091 136.865 -307.101 104.7 -370.036 PRESSAVG: 43088500 -17.0121 41.4339 21.6085 41.4339 27.0947 36.4683 21.6085 36.4683 -15.6376 GPRESSAVG: 43088500 -16.3041 41.9503 24.2582 39.8195 27.6445 38.6392 20.3184 37.8132 -15.9639 TIMING: 43088500 CPU: 40816.9, 0.00925372/step Wall: 40816.9, 0.00925372/step, 17.7659 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43088500 1892.8672 10254.1023 6866.1669 91.3400 -81507.4508 658.4112 0.0000 0.0000 24351.3149 -37393.2483 309.4597 -61744.5632 -37210.5991 309.8474 -131.5315 -116.2759 350179.2711 -1.8516 -1.5411 LDB: ============= START OF LOAD BALANCING ============== 40823 LDB: ============== END OF LOAD BALANCING =============== 40823 LDB: =============== DONE WITH MIGRATION ================ 40823 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40823.4 LDB: Largest compute 454 load 0.040338 is 12.2% of average load 0.329706 LDB: Average compute 0.011255 is 3.4% of average load 0.329706 LDB: TIME 40823.4 LOAD: AVG 0.329706 MAX 0.350191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40823.4 LOAD: AVG 0.329706 MAX 0.350191 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40823.4 LOAD: AVG 0.329706 MAX 0.347381 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40823.4 LDB: =============== DONE WITH MIGRATION ================ 40823.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43089000 -112.223 161.559 114.535 161.559 101.695 -197.902 114.535 -197.902 -11.2143 GPRESSURE: 43089000 -160.402 365.702 -52.0234 365.869 125.391 -262.032 31.0248 -389.817 43.4597 PRESSAVG: 43089000 -16.3884 34.7238 -30.6855 34.7238 16.2949 30.0745 -30.6855 30.0745 20.1134 GPRESSAVG: 43089000 -17.6586 35.3112 -31.8151 34.5785 16.1233 28.1865 -30.1586 30.2146 19.8415 TIMING: 43089000 CPU: 40821.5, 0.00925036/step Wall: 40821.5, 0.00925036/step, 17.7581 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43089000 1917.2364 10343.3433 6879.5231 93.2829 -81589.6675 630.7785 0.0000 0.0000 24338.0659 -37387.4373 309.2913 -61725.5032 -37197.9189 308.3106 -7.2474 2.8163 349605.9344 6.6733 6.1021 PRESSURE: 43089500 -224.986 81.005 306.34 81.005 -77.0626 349.393 306.34 349.393 -656.223 GPRESSURE: 43089500 -95.5727 -12.6082 343.687 -80.1433 -177.468 388.409 338.981 141.99 -576.795 PRESSAVG: 43089500 45.6061 -14.9592 51.2138 -14.9592 11.9985 -18.4932 51.2138 -18.4932 -12.7407 GPRESSAVG: 43089500 45.6626 -12.355 49.7978 -17.9386 12.8951 -17.1652 52.7542 -18.4081 -13.4062 TIMING: 43089500 CPU: 40826.1, 0.0092873/step Wall: 40826.1, 0.0092873/step, 17.8278 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43089500 1830.5791 10258.0781 6880.3471 99.0533 -81271.3281 272.2960 0.0000 0.0000 24273.5122 -37657.4623 308.4710 -61930.9745 -37474.3491 309.0632 -319.4240 -283.2786 348805.9926 14.9546 15.0505 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 -805.496 -252.363 20.5838 -252.363 -276.726 186.092 20.5838 186.092 -212.858 GPRESSURE: 43090000 -694.111 -79.3386 -87.8783 -395.398 -331.673 177.292 -16.5329 246.249 -213.509 PRESSAVG: 43090000 -12.1984 12.2287 11.0822 12.2287 -24.5066 19.4515 11.0822 19.4515 6.17215 GPRESSAVG: 43090000 -12.0825 11.9166 9.82987 13.5754 -26.4168 20.7439 12.1037 18.5043 8.49735 TIMING: 43090000 CPU: 40830.8, 0.00931551/step Wall: 40830.8, 0.00931551/step, 17.8806 hours remaining, 3901.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43090000 1888.5872 10566.6624 6792.0184 91.0654 -81626.2607 574.7528 0.0000 0.0000 24464.5852 -37248.5892 310.8991 -61713.1744 -37070.5321 307.7225 -431.6932 -413.0976 350288.3719 -10.1776 -10.0006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43090000 PRESSURE: 43090500 172.686 48.7226 -239.392 48.7226 206.145 -503.526 -239.392 -503.526 856.515 GPRESSURE: 43090500 296.132 7.05007 -188.187 51.8877 281.729 -353.884 -174.49 -490.471 694.42 PRESSAVG: 43090500 -40.6927 37.7561 3.0519 37.7561 62.5873 42.2874 3.0519 42.2874 34.417 GPRESSAVG: 43090500 -40.0189 37.8319 4.40595 38.1843 63.23 43.4674 2.09736 41.9312 33.364 TIMING: 43090500 CPU: 40835.4, 0.00933677/step Wall: 40835.4, 0.00933677/step, 17.9201 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43090500 1841.7518 10491.1318 6866.2986 85.7988 -81558.5496 555.6360 0.0000 0.0000 24484.1093 -37233.8233 311.1472 -61717.9326 -37067.1482 310.7830 411.7823 424.0935 348052.3660 18.7705 18.8583 LDB: ============= START OF LOAD BALANCING ============== 40837.9 LDB: ============== END OF LOAD BALANCING =============== 40837.9 LDB: =============== DONE WITH MIGRATION ================ 40837.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40838.3 LDB: Largest compute 1766 load 0.039325 is 11.9% of average load 0.330406 LDB: Average compute 0.011290 is 3.4% of average load 0.330406 LDB: TIME 40838.3 LOAD: AVG 0.330406 MAX 0.352963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40838.3 LOAD: AVG 0.330406 MAX 0.352963 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40838.3 LOAD: AVG 0.330406 MAX 0.348209 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40838.3 LDB: =============== DONE WITH MIGRATION ================ 40838.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43091000 -485.463 -13.0141 275.231 -13.0141 -77.3942 -94.565 275.231 -94.565 -142.496 GPRESSURE: 43091000 -466.24 27.511 88.5199 -59.5945 -29.1086 -65.043 199.739 -102.467 -97.1215 PRESSAVG: 43091000 9.09949 47.4977 -4.93468 47.4977 63.2253 43.8689 -4.93468 43.8689 20.5191 GPRESSAVG: 43091000 7.13964 48.5034 -4.07313 48.1198 63.6954 42.0023 -4.35825 43.2626 20.314 TIMING: 43091000 CPU: 40840.1, 0.00928655/step Wall: 40840.1, 0.00928655/step, 17.8224 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43091000 1891.9023 10578.9102 6884.6125 92.6840 -81479.3040 551.8103 0.0000 0.0000 24301.2664 -37178.1182 308.8237 -61479.3846 -37003.8052 309.9225 -235.1178 -197.4900 349233.5919 30.9480 30.3830 PRESSURE: 43091500 -224.784 -56.2822 62.6515 -56.2822 -367.115 47.16 62.6515 47.16 -251.283 GPRESSURE: 43091500 -235.197 8.58526 160.041 16.0025 -228.041 -19.5378 -109.75 -93.6183 -294.724 PRESSAVG: 43091500 -16.921 16.4826 -12.5877 16.4826 -29.0906 6.74862 -12.5877 6.74862 -30.3048 GPRESSAVG: 43091500 -15.8171 15.465 -13.267 15.1041 -29.548 9.31306 -11.227 6.25887 -29.2432 TIMING: 43091500 CPU: 40844.7, 0.00925989/step Wall: 40844.7, 0.00925989/step, 17.77 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43091500 1907.8145 10400.9225 6841.9627 96.9119 -81814.3294 626.6185 0.0000 0.0000 24660.8539 -37279.2454 313.3933 -61940.0992 -37095.5432 309.5940 -281.0606 -252.6543 350627.7533 -25.4388 -24.8694 PRESSURE: 43092000 -488.148 26.2938 116.037 26.2938 -103.592 -226.835 116.037 -226.835 -167.501 GPRESSURE: 43092000 -407.87 106.441 109.12 90.8004 -38.5051 -110.737 379.699 -83.3046 -203.874 PRESSAVG: 43092000 7.14957 -1.95457 20.6263 -1.95457 3.14819 38.0827 20.6263 38.0827 -2.53772 GPRESSAVG: 43092000 8.73887 -2.75585 20.9682 -1.61439 2.91239 38.9599 19.4579 36.7594 -1.93623 TIMING: 43092000 CPU: 40849.4, 0.00928759/step Wall: 40849.4, 0.00928759/step, 17.8219 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43092000 1972.7354 10437.9860 6868.5945 107.6878 -81326.1876 697.0258 0.0000 0.0000 24299.4659 -36942.6923 308.8008 -61242.1582 -36767.7026 310.8799 -253.0804 -216.7497 352189.0243 2.5867 3.2383 LDB: ============= START OF LOAD BALANCING ============== 40852.7 LDB: ============== END OF LOAD BALANCING =============== 40852.7 LDB: =============== DONE WITH MIGRATION ================ 40852.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40853.1 LDB: Largest compute 3084 load 0.044298 is 13.4% of average load 0.329402 LDB: Average compute 0.011219 is 3.4% of average load 0.329402 LDB: TIME 40853.1 LOAD: AVG 0.329402 MAX 0.362826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40853.1 LOAD: AVG 0.329402 MAX 0.362826 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40853.1 LOAD: AVG 0.329402 MAX 0.34712 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40853.1 LDB: =============== DONE WITH MIGRATION ================ 40853.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43092500 352.867 -45.9587 184.543 -45.9587 -345.975 142.544 184.543 142.544 410.966 GPRESSURE: 43092500 301.538 18.5997 296.292 -134.256 2.20184 -44.1321 231.261 148.164 252.619 PRESSAVG: 43092500 6.63072 -6.67861 -7.94898 -6.67861 -16.092 -35.3419 -7.94898 -35.3419 -8.42641 GPRESSAVG: 43092500 6.22175 -5.91668 -9.55427 -8.67789 -15.3942 -34.8881 -9.29787 -35.9169 -7.89603 TIMING: 43092500 CPU: 40854, 0.00927451/step Wall: 40854, 0.00927451/step, 17.7955 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43092500 1895.0845 10411.0404 6912.6114 77.7585 -81356.1508 645.7741 0.0000 0.0000 24226.3613 -37187.5208 307.8718 -61413.8821 -37013.7863 311.2994 139.2859 185.4529 350848.8421 -5.9626 -5.6895 PRESSURE: 43093000 80.6636 66.94 -37.5182 66.94 -191.27 -180.851 -37.5182 -180.851 261.763 GPRESSURE: 43093000 95.6706 -61.2002 94.2134 91.9011 -69.3434 -123.003 0.607003 125.187 269.331 PRESSAVG: 43093000 16.6708 -0.483818 -31.7138 -0.483818 1.51254 -3.42565 -31.7138 -3.42565 -4.28909 GPRESSAVG: 43093000 17.9799 0.913114 -31.3146 -3.44353 1.299 -4.93629 -31.6987 -2.54541 -4.42563 TIMING: 43093000 CPU: 40858.6, 0.0092299/step Wall: 40858.6, 0.0092299/step, 17.7086 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43093000 1930.7971 10384.7324 6895.3034 88.6499 -81524.0129 734.3810 0.0000 0.0000 24375.4875 -37114.6615 309.7669 -61490.1491 -36943.4847 309.8342 50.3855 98.5527 349827.9788 4.6314 4.9511 PRESSURE: 43093500 -216.212 -296.152 160.218 -296.152 -271.018 -10.762 160.218 -10.762 -99.2337 GPRESSURE: 43093500 -134.834 -219.275 114.084 -74.6011 -206.401 -32.8585 222.469 -43.7928 -232.141 PRESSAVG: 43093500 -31.7071 -46.591 28.0061 -46.591 -38.9094 -1.19588 28.0061 -1.19588 19.0839 GPRESSAVG: 43093500 -32.8043 -45.4216 27.9432 -45.8278 -38.1323 0.447411 28.481 -0.517822 18.7414 TIMING: 43093500 CPU: 40863.2, 0.00926441/step Wall: 40863.2, 0.00926441/step, 17.7735 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43093500 1908.6086 10325.6277 6839.5787 89.4322 -81557.3615 633.8496 0.0000 0.0000 24438.9870 -37321.2777 310.5738 -61760.2647 -37152.3730 309.9431 -195.4881 -191.1255 350875.1936 -17.1775 -17.3984 LDB: ============= START OF LOAD BALANCING ============== 40867.6 LDB: ============== END OF LOAD BALANCING =============== 40867.6 LDB: =============== DONE WITH MIGRATION ================ 40867.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40867.9 LDB: Largest compute 3083 load 0.042799 is 12.9% of average load 0.330670 LDB: Average compute 0.011284 is 3.4% of average load 0.330670 LDB: TIME 40867.9 LOAD: AVG 0.33067 MAX 0.363253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.52 MB LDB: TIME 40867.9 LOAD: AVG 0.33067 MAX 0.363253 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: TIME 40868 LOAD: AVG 0.33067 MAX 0.348647 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.52 MB LDB: ============== END OF LOAD BALANCING =============== 40868 LDB: =============== DONE WITH MIGRATION ================ 40868 Info: useSync: 1 useProxySync: 0 PRESSURE: 43094000 10.7147 37.5213 176.538 37.5213 -107.428 -325.207 176.538 -325.207 171.568 GPRESSURE: 43094000 136.465 12.3887 182.93 -90.4098 -180.064 -129.441 191.452 -349.46 170.531 PRESSAVG: 43094000 -0.722595 12.2053 25.8979 12.2053 18.6848 27.2658 25.8979 27.2658 10.1312 GPRESSAVG: 43094000 0.631459 11.2654 25.759 10.9046 19.3229 27.9017 25.6678 28.8123 9.01179 TIMING: 43094000 CPU: 40867.9, 0.0092855/step Wall: 40867.9, 0.0092855/step, 17.8127 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43094000 1906.6344 10363.4673 6875.9512 84.9438 -81366.3676 453.9850 0.0000 0.0000 24490.7039 -37190.6820 311.2311 -61681.3860 -37016.1206 309.7055 24.9516 42.3106 349846.7934 9.3645 9.6554 PRESSURE: 43094500 -322.743 -201.063 -111.389 -201.063 -193.863 -6.42407 -111.389 -6.42407 466.272 GPRESSURE: 43094500 -171.297 -96.4891 -20.1881 -297.074 -191.518 28.5258 -27.1372 -247.81 401.921 PRESSAVG: 43094500 -41.0551 -1.65807 -24.4367 -1.65807 24.3182 1.76837 -24.4367 1.76837 11.592 GPRESSAVG: 43094500 -41.0776 -1.13326 -23.3778 -1.18397 24.8917 3.63549 -23.622 1.05899 10.5566 TIMING: 43094500 CPU: 40872.5, 0.00924233/step Wall: 40872.5, 0.00924233/step, 17.7286 hours remaining, 3901.523438 MB of memory in use. ENERGY: 43094500 1894.2233 10479.9122 6813.5245 97.0191 -81126.2847 410.3011 0.0000 0.0000 24335.3202 -37095.9843 309.2564 -61431.3045 -36925.1891 309.0379 -16.7781 13.0353 349910.1377 -1.7150 -1.8764 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 -405.954 161.53 -106.483 161.53 -204.829 -187.974 -106.483 -187.974 14.0425 GPRESSURE: 43095000 -353.062 195.896 -62.9591 105.349 -215.245 -332.002 16.6768 -227.298 54.2975 PRESSAVG: 43095000 -11.3382 -32.8134 -53.9983 -32.8134 76.6304 -23.7708 -53.9983 -23.7708 24.4036 GPRESSAVG: 43095000 -11.1253 -35.8632 -55.1351 -31.2734 77.383 -24.1435 -55.5664 -23.7518 23.9553 TIMING: 43095000 CPU: 40877.2, 0.0093021/step Wall: 40877.2, 0.0093021/step, 17.842 hours remaining, 3901.652344 MB of memory 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 1915.9020 10356.8387 6816.5492 104.0729 -81456.2650 495.0213 0.0000 0.0000 24638.9587 -37128.9221 313.1151 -61767.8808 -36946.2614 310.7839 -198.9136 -171.3365 349294.8224 29.8986 30.0710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43095000 LDB: ============= START OF LOAD BALANCING ============== 40882.4 LDB: ============== END OF LOAD BALANCING =============== 40882.4 LDB: =============== DONE WITH MIGRATION ================ 40882.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40882.8 LDB: Largest compute 1898 load 0.042764 is 13.0% of average load 0.329473 LDB: Average compute 0.011243 is 3.4% of average load 0.329473 LDB: TIME 40882.8 LOAD: AVG 0.329473 MAX 0.355735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 40882.8 LOAD: AVG 0.329473 MAX 0.355735 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 40882.8 LOAD: AVG 0.329473 MAX 0.346919 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 40882.8 LDB: =============== DONE WITH MIGRATION ================ 40882.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43095500 -148.982 -316.602 333.63 -316.602 -119.701 -154.965 333.63 -154.965 123.409 GPRESSURE: 43095500 -121.105 -312.254 263.985 -404.308 -71.7961 -349.332 315.929 -120.412 146.93 PRESSAVG: 43095500 -4.25179 -50.1133 7.31472 -50.1133 -37.361 -2.14083 7.31472 -2.14083 -37.8444 GPRESSAVG: 43095500 -3.64069 -49.1712 9.37968 -48.8534 -35.8608 -3.66299 5.80569 -3.41457 -37.2783 TIMING: 43095500 CPU: 40881.8, 0.00929281/step Wall: 40881.8, 0.00929281/step, 17.8228 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43095500 1915.1516 10422.0779 6781.8949 98.8030 -81657.4642 728.7617 0.0000 0.0000 24423.2981 -37287.4772 310.3745 -61710.7752 -37106.4500 310.6889 -48.4248 -15.3237 349775.5014 -26.4858 -25.5933 PRESSURE: 43096000 -82.0412 -259.903 -68.4586 -259.903 -90.3818 76.6041 -68.4586 76.6041 -269.467 GPRESSURE: 43096000 -198.996 -304.765 -81.3038 -358.583 -8.89244 8.72981 -106.554 268.196 -195.82 PRESSAVG: 43096000 13.6115 -20.7523 -14.6938 -20.7523 -21.7389 -46.0639 -14.6938 -46.0639 -14.4623 GPRESSAVG: 43096000 11.7299 -21.3554 -13.7987 -23.4665 -20.059 -46.8908 -11.8742 -45.8742 -14.2378 TIMING: 43096000 CPU: 40886.4, 0.00927161/step Wall: 40886.4, 0.00927161/step, 17.7809 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43096000 1871.4402 10440.9978 6908.1821 93.0794 -81463.1009 606.3675 0.0000 0.0000 24429.3184 -37113.7154 310.4510 -61543.0338 -36929.7225 310.3544 -147.2966 -134.5696 350516.5835 -7.5299 -7.5223 PRESSURE: 43096500 202.012 -139.869 -42.0985 -139.869 559.129 -261.966 -42.0985 -261.966 211.432 GPRESSURE: 43096500 294.706 -80.8139 -17.5448 46.5436 496.197 -169.404 -54.3789 -360.674 228.394 PRESSAVG: 43096500 -12.7125 -8.18642 -9.46158 -8.18642 -45.7684 -4.14801 -9.46158 -4.14801 -9.57112 GPRESSAVG: 43096500 -10.6256 -8.11265 -8.38784 -6.18873 -46.5897 -3.62635 -9.74732 -4.31164 -11.0286 TIMING: 43096500 CPU: 40891.1, 0.0092625/step Wall: 40891.1, 0.0092625/step, 17.7621 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43096500 1917.9190 10336.7662 6889.0514 102.2810 -81550.8932 693.1804 0.0000 0.0000 24555.0655 -37056.6298 312.0490 -61611.6953 -36875.6811 310.6053 324.1912 339.7655 349465.2550 -22.6840 -22.7480 LDB: ============= START OF LOAD BALANCING ============== 40897.2 LDB: ============== END OF LOAD BALANCING =============== 40897.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40897.2 LDB: ============= START OF LOAD BALANCING ============== 40897.6 LDB: Largest compute 1040 load 0.043752 is 13.3% of average load 0.328399 LDB: Average compute 0.011267 is 3.4% of average load 0.328399 LDB: TIME 40897.6 LOAD: AVG 0.328399 MAX 0.350638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 40897.6 LOAD: AVG 0.328399 MAX 0.350638 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 40897.6 LOAD: AVG 0.328399 MAX 0.346027 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 40897.6 LDB: =============== DONE WITH MIGRATION ================ 40897.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43097000 -19.386 -96.7182 -98.117 -96.7182 -365.146 -121.063 -98.117 -121.063 -692.284 GPRESSURE: 43097000 164.291 -184.148 -10.1929 -87.19 -548.363 -297.553 -248.084 210.684 -614.134 PRESSAVG: 43097000 0.662721 -52.2031 1.66319 -52.2031 -23.6384 -29.9874 1.66319 -29.9874 8.27226 GPRESSAVG: 43097000 -0.119018 -51.7097 1.33174 -51.8591 -21.9668 -29.5483 1.78852 -29.8228 7.91574 TIMING: 43097000 CPU: 40895.7, 0.00925737/step Wall: 40895.7, 0.00925737/step, 17.751 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43097000 1858.8169 10470.9786 6850.7533 81.3163 -81365.8029 582.4854 0.0000 0.0000 24067.7120 -37453.7403 305.8556 -61521.4523 -37272.9721 309.8721 -358.9386 -332.7353 349087.3273 -4.9012 -4.7233 PRESSURE: 43097500 -459.74 195.408 -20.8312 195.408 -114.358 58.0555 -20.8312 58.0555 -80.6826 GPRESSURE: 43097500 -483.252 44.001 -63.161 147.456 -133.22 204.367 -5.87196 54.0289 -11.2722 PRESSAVG: 43097500 -52.4637 5.29898 -26.6312 5.29898 25.3891 -42.045 -26.6312 -42.045 -16.7214 GPRESSAVG: 43097500 -54.6683 2.2236 -27.1988 8.37014 24.1213 -42.8072 -24.0691 -38.5993 -16.1936 TIMING: 43097500 CPU: 40900.3, 0.00923725/step Wall: 40900.3, 0.00923725/step, 17.7111 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43097500 1898.5980 10452.4719 6844.4395 94.9952 -81740.0756 782.3208 0.0000 0.0000 24464.1944 -37203.0558 310.8942 -61667.2502 -37009.8012 309.5116 -218.2603 -209.2481 350318.9528 -14.5987 -15.5802 PRESSURE: 43098000 -203.255 18.1002 -205.637 18.1002 508.729 651.574 -205.637 651.574 79.3112 GPRESSURE: 43098000 -60.91 15.3702 -221.048 -171.071 510.477 495.307 -90.3798 528.187 18.3011 PRESSAVG: 43098000 11.9433 -17.2052 10.8655 -17.2052 -5.0732 4.20617 10.8655 4.20617 -37.1783 GPRESSAVG: 43098000 12.1514 -16.4706 11.1679 -16.023 -6.01185 2.6451 12.0508 1.59257 -37.068 TIMING: 43098000 CPU: 40905, 0.00928931/step Wall: 40905, 0.00928932/step, 17.8097 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43098000 1944.6141 10373.0024 6817.8405 112.1527 -81657.0059 688.0606 0.0000 0.0000 24379.1372 -37342.1984 309.8132 -61721.3356 -37160.9685 310.2005 128.2616 155.9561 348915.1530 -10.1028 -10.3095 PRESSURE: 43098500 -519.816 -5.94223 16.9643 -5.94223 -186.532 -134.775 16.9643 -134.775 -77.015 GPRESSURE: 43098500 -341.736 -96.7576 47.0418 102.377 -211.245 -178.307 -8.66968 9.86026 -187.169 PRESSAVG: 43098500 -7.40884 -48.3928 -25.6343 -48.3928 -56.6422 -53.2926 -25.6343 -53.2926 -14.7157 GPRESSAVG: 43098500 -7.15567 -49.7475 -26.132 -48.1329 -56.7705 -54.0121 -24.4572 -53.5844 -14.6664 TIMING: 43098500 CPU: 40909.6, 0.00927185/step Wall: 40909.6, 0.00927185/step, 17.7749 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43098500 1909.5843 10357.0893 6871.7205 86.5756 -81332.4500 485.1272 0.0000 0.0000 24380.6294 -37241.7237 309.8322 -61622.3531 -37063.7225 309.9424 -261.1209 -246.7165 350089.9016 -26.2556 -26.1975 LDB: ============= START OF LOAD BALANCING ============== 40912.1 LDB: ============== END OF LOAD BALANCING =============== 40912.1 LDB: =============== DONE WITH MIGRATION ================ 40912.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40912.4 LDB: Largest compute 3084 load 0.043841 is 13.3% of average load 0.329254 LDB: Average compute 0.011237 is 3.4% of average load 0.329254 LDB: TIME 40912.4 LOAD: AVG 0.329254 MAX 0.354385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 40912.4 LOAD: AVG 0.329254 MAX 0.354385 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 40912.4 LOAD: AVG 0.329254 MAX 0.346724 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 40912.4 LDB: =============== DONE WITH MIGRATION ================ 40912.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43099000 355.359 -251.169 -188.477 -251.169 -140.056 -445.336 -188.477 -445.336 62.5159 GPRESSURE: 43099000 363.573 -133.247 -298.142 -102.586 -103.614 -347.137 87.4784 -463.664 122.864 PRESSAVG: 43099000 -50.1435 53.6649 -38.8575 53.6649 22.1743 -43.086 -38.8575 -43.086 -4.7464 GPRESSAVG: 43099000 -51.5203 54.5649 -38.9532 52.4298 19.6491 -42.0466 -38.691 -43.5398 -4.2585 TIMING: 43099000 CPU: 40914.2, 0.00926516/step Wall: 40914.2, 0.00926516/step, 17.7608 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43099000 1929.3207 10508.3775 6855.0586 80.9499 -81355.7965 667.5039 0.0000 0.0000 24294.8617 -37019.7244 308.7423 -61314.5860 -36844.5886 310.1089 92.6061 127.6078 351078.9390 -10.9052 -12.0432 PRESSURE: 43099500 452.407 125.278 -122.214 125.278 -70.2343 12.3461 -122.214 12.3461 73.8555 GPRESSURE: 43099500 533.264 109.859 -37.1077 202.916 20.8449 -97.7015 -83.1361 21.8796 38.6046 PRESSAVG: 43099500 4.77295 -4.1985 25.3401 -4.1985 42.5829 2.27895 25.3401 2.27895 -21.207 GPRESSAVG: 43099500 4.74331 -4.79037 26.3726 -5.77741 42.1409 2.94624 24.1299 2.69177 -20.6326 TIMING: 43099500 CPU: 40918.9, 0.00928184/step Wall: 40918.9, 0.00928184/step, 17.7915 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43099500 1839.2930 10424.7085 6818.0787 78.5982 -81522.0017 706.8434 0.0000 0.0000 24476.9012 -37177.5788 311.0556 -61654.4800 -36998.8045 310.2186 152.0093 197.5713 349944.4631 8.7163 8.7506 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 76.7005 -204.514 51.4721 -204.514 139.265 22.3675 51.4721 22.3675 -640.291 GPRESSURE: 43100000 51.7605 12.4335 45.1035 -45.4478 137.222 82.4429 195.32 -4.79337 -496.421 PRESSAVG: 43100000 -4.36317 28.7269 45.1193 28.7269 38.4612 -20.8825 45.1193 -20.8825 17.4794 GPRESSAVG: 43100000 -7.60172 29.9583 44.7618 28.1241 39.7358 -20.2565 42.4567 -19.2355 18.137 TIMING: 43100000 CPU: 40923.6, 0.0094911/step Wall: 40923.6, 0.0094911/step, 18.1913 hours remaining, 3901.652344 MB of memory 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 1853.7626 10493.2388 6875.0730 88.8843 -81219.2588 575.9528 0.0000 0.0000 24355.6082 -36976.7391 309.5142 -61332.3472 -36794.6068 310.5692 -141.4419 -102.4794 350889.0585 17.1925 16.7570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43100000 LDB: ============= START OF LOAD BALANCING ============== 40927 LDB: ============== END OF LOAD BALANCING =============== 40927 LDB: =============== DONE WITH MIGRATION ================ 40927 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40927.4 LDB: Largest compute 3083 load 0.043348 is 13.2% of average load 0.329341 LDB: Average compute 0.011241 is 3.4% of average load 0.329341 LDB: TIME 40927.4 LOAD: AVG 0.329341 MAX 0.352623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 40927.4 LOAD: AVG 0.329341 MAX 0.352623 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 40927.4 LOAD: AVG 0.329341 MAX 0.346828 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 40927.4 LDB: =============== DONE WITH MIGRATION ================ 40927.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43100500 -102.634 -315.299 134.844 -315.299 299.934 31.0635 134.844 31.0635 1068.09 GPRESSURE: 43100500 -8.85945 -114.517 -143.929 -181.287 296.884 46.793 64.5337 -61.3918 976 PRESSAVG: 43100500 -77.2083 -32.7448 70.7914 -32.7448 88.9366 -39.1481 70.7914 -39.1481 -13.5134 GPRESSAVG: 43100500 -76.017 -31.3598 72.6117 -31.9233 87.9503 -39.8859 70.3046 -39.4706 -12.1395 TIMING: 43100500 CPU: 40928.3, 0.0093295/step Wall: 40928.3, 0.0093295/step, 17.8802 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43100500 1834.6782 10519.6661 6852.7506 93.1502 -81594.2449 735.3659 0.0000 0.0000 24374.7287 -37183.9050 309.7572 -61558.6338 -37006.8765 309.3734 421.7981 421.3415 350028.0323 -0.5950 -0.0687 PRESSURE: 43101000 59.7838 -59.3694 156.298 -59.3694 -309.974 270.926 156.298 270.926 -472.312 GPRESSURE: 43101000 106.404 30.6617 143.935 91.3545 -336.149 227.656 159.848 299.505 -372.243 PRESSAVG: 43101000 -59.9537 14.5206 -4.29257 14.5206 32.697 -59.1859 -4.29257 -59.1859 -9.84922 GPRESSAVG: 43101000 -59.1783 13.9226 -4.98578 12.7798 33.3829 -58.2294 -3.01526 -59.9221 -8.94129 TIMING: 43101000 CPU: 40932.9, 0.0093189/step Wall: 40932.9, 0.0093189/step, 17.8586 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43101000 1948.1401 10312.6114 6850.7284 94.6718 -81500.4429 769.8725 0.0000 0.0000 24108.1619 -37416.2568 306.3697 -61524.4186 -37233.1136 308.9420 -240.8341 -200.6626 350466.1192 -12.3687 -11.5789 PRESSURE: 43101500 -393.95 259.845 -65.7175 259.845 -321.519 -507.98 -65.7175 -507.98 -456.659 GPRESSURE: 43101500 -271.308 358.8 -65.7361 46.0344 -359.601 -443.189 -70.1012 -458.265 -511.483 PRESSAVG: 43101500 -56.8879 -0.725014 38.8477 -0.725014 -11.5251 -22.3673 38.8477 -22.3673 1.92502 GPRESSAVG: 43101500 -56.7595 -0.996791 39.7584 1.49641 -12.3451 -21.4124 38.2079 -22.8524 2.59242 TIMING: 43101500 CPU: 40937.6, 0.00924852/step Wall: 40937.6, 0.00924852/step, 17.7225 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43101500 1982.7223 10318.2990 6826.2406 96.7516 -81184.8799 415.4334 0.0000 0.0000 24165.1866 -37380.2465 307.0943 -61545.4331 -37200.3955 308.6265 -390.7094 -380.7974 351077.5316 -22.1626 -22.1707 LDB: ============= START OF LOAD BALANCING ============== 40941.9 LDB: ============== END OF LOAD BALANCING =============== 40941.9 LDB: =============== DONE WITH MIGRATION ================ 40941.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40942.3 LDB: Largest compute 3084 load 0.044569 is 13.5% of average load 0.329612 LDB: Average compute 0.011255 is 3.4% of average load 0.329612 LDB: TIME 40942.3 LOAD: AVG 0.329612 MAX 0.35681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 40942.3 LOAD: AVG 0.329612 MAX 0.35681 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 40942.3 LOAD: AVG 0.329612 MAX 0.346617 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 40942.3 LDB: =============== DONE WITH MIGRATION ================ 40942.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43102000 231.143 -179.603 333.951 -179.603 441.556 141.106 333.951 141.106 78.5969 GPRESSURE: 43102000 196.629 -136.419 104.713 -181.941 491.559 133.008 254.062 123.149 114.336 PRESSAVG: 43102000 -8.81106 5.04021 -32.3015 5.04021 -81.1419 38.9037 -32.3015 38.9037 9.44342 GPRESSAVG: 43102000 -10.607 6.51157 -33.4504 4.95156 -82.462 38.2576 -29.7314 40.8275 9.86504 TIMING: 43102000 CPU: 40942.2, 0.00930489/step Wall: 40942.2, 0.00930489/step, 17.8292 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43102000 1936.0851 10401.7499 6905.3013 76.2173 -81581.4683 635.6531 0.0000 0.0000 24232.7314 -37393.7302 307.9527 -61626.4617 -37223.9764 308.5685 250.4318 267.5083 349675.1544 -26.8365 -27.7347 PRESSURE: 43102500 15.8917 -139.892 218.643 -139.892 -27.013 198.945 218.643 198.945 -405.06 GPRESSURE: 43102500 123.641 -72.4649 229.837 -263.454 19.5027 320.129 38.9927 122.778 -520.236 PRESSAVG: 43102500 35.8282 -19.8127 -58.2325 -19.8127 -41.9462 3.96784 -58.2325 3.96784 -21.8879 GPRESSAVG: 43102500 34.9586 -18.7291 -57.7862 -19.7352 -42.6058 7.33987 -59.3112 3.91761 -21.8884 TIMING: 43102500 CPU: 40946.8, 0.00924228/step Wall: 40946.8, 0.00924228/step, 17.708 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43102500 1909.9493 10439.3742 6872.4205 108.3451 -81307.4735 595.0433 0.0000 0.0000 24339.4147 -37042.9264 309.3084 -61382.3411 -36870.6621 309.3015 -138.7271 -125.6976 351462.3942 -9.3353 -9.8452 PRESSURE: 43103000 179.353 586.994 -59.0931 586.994 -383.304 103.106 -59.0931 103.106 -28.0841 GPRESSURE: 43103000 137.436 643.609 -85.7176 672.31 -425.815 114.988 -53.1343 70.8002 79.7028 PRESSAVG: 43103000 0.966831 -35.8744 -29.9759 -35.8744 27.11 17.6548 -29.9759 17.6548 3.09898 GPRESSAVG: 43103000 0.170793 -35.301 -29.2713 -37.6688 28.21 16.0848 -29.2618 17.0994 4.69847 TIMING: 43103000 CPU: 40951.5, 0.00924699/step Wall: 40951.5, 0.00924699/step, 17.7157 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43103000 1867.3176 10462.4294 6879.0110 89.1160 -81464.0548 670.9682 0.0000 0.0000 24561.0205 -36934.1921 312.1246 -61495.2126 -36753.1599 311.2149 -77.3450 -69.5586 350510.2258 10.3920 11.0264 LDB: ============= START OF LOAD BALANCING ============== 40956.7 LDB: ============== END OF LOAD BALANCING =============== 40956.7 LDB: =============== DONE WITH MIGRATION ================ 40956.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40957.1 LDB: Largest compute 798 load 0.045645 is 13.9% of average load 0.329081 LDB: Average compute 0.011229 is 3.4% of average load 0.329081 LDB: TIME 40957.1 LOAD: AVG 0.329081 MAX 0.356641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 40957.1 LOAD: AVG 0.329081 MAX 0.356641 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 40957.1 LOAD: AVG 0.329081 MAX 0.346954 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 40957.1 LDB: =============== DONE WITH MIGRATION ================ 40957.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43103500 -138.872 98.5292 277.815 98.5292 23.42 -137.181 277.815 -137.181 -21.1951 GPRESSURE: 43103500 -125.209 12.843 306.506 60.8845 -26.9324 -130.596 284.893 -33.8492 80.3727 PRESSAVG: 43103500 -45.7737 28.5568 6.2514 28.5568 -7.48711 -9.16176 6.2514 -9.16176 10.0347 GPRESSAVG: 43103500 -45.3414 27.8459 5.88305 30.2268 -8.38574 -7.7661 4.33983 -7.78807 9.66158 TIMING: 43103500 CPU: 40956.1, 0.00929905/step Wall: 40956.1, 0.00929905/step, 17.8141 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43103500 1922.3657 10410.7781 6838.6443 78.7661 -81448.9388 666.9570 0.0000 0.0000 24624.0269 -36907.4007 312.9253 -61531.4276 -36731.4411 311.4364 -45.5490 -23.9229 349816.4334 -14.4087 -14.6885 PRESSURE: 43104000 -106.524 126.752 -294.493 126.752 -286.224 -16.3096 -294.493 -16.3096 198.585 GPRESSURE: 43104000 -166.529 -2.89183 -484.182 93.6842 -141.817 70.8274 -223.595 -148.497 77.4324 PRESSAVG: 43104000 -5.89988 12.7214 -29.6226 12.7214 -66.9292 40.2556 -29.6226 40.2556 -31.1652 GPRESSAVG: 43104000 -7.4339 10.0135 -30.3698 13.7326 -65.913 40.2105 -27.1196 40.6941 -32.7372 TIMING: 43104000 CPU: 40960.7, 0.00920906/step Wall: 40960.7, 0.00920906/step, 17.6405 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43104000 1923.7856 10443.7403 6838.3650 93.6072 -81236.8367 423.1244 0.0000 0.0000 24491.1835 -37023.0307 311.2371 -61514.2143 -36843.9870 310.4936 -64.7209 -76.9713 350796.3447 -34.6648 -35.3614 PRESSURE: 43104500 142.144 -112.305 -137.682 -112.305 101.355 -19.9171 -137.682 -19.9171 434.167 GPRESSURE: 43104500 265.525 -168.384 -16.5272 -35.1578 76.0198 8.5147 -122.576 41.6759 423.548 PRESSAVG: 43104500 -49.8822 -3.42125 -20.0932 -3.42125 -26.2942 -2.12125 -20.0932 -2.12125 -22.6789 GPRESSAVG: 43104500 -47.9633 -3.112 -20.0095 -4.45832 -26.2496 -1.3565 -22.4379 -2.08781 -21.7257 TIMING: 43104500 CPU: 40965.4, 0.00925682/step Wall: 40965.4, 0.00925682/step, 17.7307 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43104500 1923.4222 10479.5851 6845.9716 88.9009 -81644.4612 763.0856 0.0000 0.0000 24496.6894 -37046.8064 311.3071 -61543.4958 -36874.0482 310.4100 225.8883 255.0311 348799.5222 -32.9518 -31.9795 LDB: ============= START OF LOAD BALANCING ============== 40971.5 LDB: ============== END OF LOAD BALANCING =============== 40971.5 LDB: =============== DONE WITH MIGRATION ================ 40971.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40971.9 LDB: Largest compute 3083 load 0.041907 is 12.7% of average load 0.329100 LDB: Average compute 0.011222 is 3.4% of average load 0.329100 LDB: TIME 40971.9 LOAD: AVG 0.3291 MAX 0.349996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 40971.9 LOAD: AVG 0.3291 MAX 0.349996 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 40971.9 LOAD: AVG 0.3291 MAX 0.346879 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 40971.9 LDB: =============== DONE WITH MIGRATION ================ 40971.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43105000 WRITING COORDINATES TO RESTART FILE AT STEP 43105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43105000 -397.429 301.227 -68.1112 301.227 -18.3949 28.9129 -68.1112 28.9129 -73.4509 GPRESSURE: 43105000 -363.189 280.647 -18.4625 68.0555 119.91 -85.6352 11.8459 -86.4991 -144.679 PRESSAVG: 43105000 0.881583 41.2878 -9.86806 41.2878 10.0656 46.9627 -9.86806 46.9627 -2.13268 GPRESSAVG: 43105000 0.391161 42.0189 -9.36123 41.5574 9.43138 45.7069 -9.77557 47.5597 -2.80432 TIMING: 43105000 CPU: 40970, 0.00928676/step Wall: 40970, 0.00928675/step, 17.7867 hours remaining, 3901.652344 MB of memory 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 1928.0251 10427.6003 6866.6431 83.1267 -81323.5600 542.6817 0.0000 0.0000 24550.5536 -36924.9296 311.9916 -61475.4832 -36750.3932 310.8064 -163.0917 -129.3194 350284.2198 2.9382 2.3394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43105000 PRESSURE: 43105500 -490.522 -272.393 -137.158 -272.393 128.429 266.517 -137.158 266.517 -157.578 GPRESSURE: 43105500 -494.119 -378.616 -53.1228 -268.433 185.452 123.482 23.4486 148.616 -177.672 PRESSAVG: 43105500 -9.26775 -9.11066 -17.0264 -9.11066 -15.7349 -22.7986 -17.0264 -22.7986 8.40948 GPRESSAVG: 43105500 -10.0107 -9.30879 -16.2921 -7.85153 -14.8126 -21.1569 -17.1826 -24.2126 8.0702 TIMING: 43105500 CPU: 40974.6, 0.00923923/step Wall: 40974.6, 0.00923923/step, 17.6944 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43105500 1887.7237 10467.9295 6844.5002 67.6522 -81078.2734 510.6665 0.0000 0.0000 24419.1280 -36880.6733 310.3215 -61299.8013 -36701.1846 310.4181 -173.2236 -162.1131 351641.2153 -5.5310 -5.5844 PRESSURE: 43106000 48.9507 114.608 -360.304 114.608 -401.396 -350.442 -360.304 -350.442 -82.2908 GPRESSURE: 43106000 -1.86381 166.784 -366.9 127.024 -374.68 -333.848 -404.799 -105.628 -3.52835 PRESSAVG: 43106000 -3.24251 9.91125 -24.2908 9.91125 0.284046 -38.291 -24.2908 -38.291 -9.04521 GPRESSAVG: 43106000 -2.59152 8.75076 -26.3658 10.6208 0.266918 -40.7117 -23.1937 -35.7851 -8.99674 TIMING: 43106000 CPU: 40979.3, 0.00929588/step Wall: 40979.3, 0.00929588/step, 17.8016 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43106000 1904.6679 10335.7502 6896.2259 86.6878 -81363.0469 667.6856 0.0000 0.0000 24492.2858 -36979.7436 311.2512 -61472.0294 -36804.6563 310.0500 -144.9119 -126.6907 350440.9079 -4.0012 -3.7738 PRESSURE: 43106500 -210.993 -143.772 -178.82 -143.772 -520.702 10.8885 -178.82 10.8885 -335.959 GPRESSURE: 43106500 -185.074 -175.94 -155.777 24.7084 -462.314 40.6244 -81.8811 27.1147 -343.215 PRESSAVG: 43106500 -51.2809 11.1776 -26.2696 11.1776 55.1313 61.5231 -26.2696 61.5231 -19.6785 GPRESSAVG: 43106500 -52.3473 13.7503 -25.1781 10.5515 54.6901 60.0307 -26.3194 62.0911 -19.3763 TIMING: 43106500 CPU: 40983.9, 0.00928256/step Wall: 40983.9, 0.00928256/step, 17.7748 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43106500 1910.6335 10403.0174 6896.3336 94.2586 -81167.7411 486.5582 0.0000 0.0000 24285.4484 -37091.4912 308.6226 -61376.9397 -36915.4666 310.7148 -355.8846 -330.2008 349269.2679 -5.2760 -5.6778 LDB: ============= START OF LOAD BALANCING ============== 40986.4 LDB: ============== END OF LOAD BALANCING =============== 40986.4 LDB: =============== DONE WITH MIGRATION ================ 40986.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40986.7 LDB: Largest compute 1536 load 0.042839 is 13.0% of average load 0.329628 LDB: Average compute 0.011264 is 3.4% of average load 0.329628 LDB: TIME 40986.7 LOAD: AVG 0.329628 MAX 0.35262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 40986.7 LOAD: AVG 0.329628 MAX 0.35262 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 40986.7 LOAD: AVG 0.329628 MAX 0.347369 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 40986.8 LDB: =============== DONE WITH MIGRATION ================ 40986.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43107000 99.6404 212.296 -267.241 212.296 -261.505 111.839 -267.241 111.839 -208.959 GPRESSURE: 43107000 69.7389 262.395 -287.055 210.014 -145.085 135.812 -522.624 -30.8283 -279.983 PRESSAVG: 43107000 5.04307 23.9328 24.9441 23.9328 92.5529 32.1881 24.9441 32.1881 -0.302292 GPRESSAVG: 43107000 5.13924 24.2404 25.0996 24.9829 94.4518 32.6853 22.9912 29.9411 -1.16865 TIMING: 43107000 CPU: 40988.5, 0.00927922/step Wall: 40988.5, 0.00927922/step, 17.7671 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43107000 1891.9283 10462.5188 6897.7786 105.4636 -81538.3061 622.4350 0.0000 0.0000 24505.9282 -37052.2535 311.4245 -61558.1818 -36869.5164 309.2863 -123.6078 -118.4428 349631.6436 32.4312 32.8075 PRESSURE: 43107500 -155.205 -16.5115 -63.1661 -16.5115 282.25 -100.005 -63.1661 -100.005 -401.486 GPRESSURE: 43107500 -161.802 -18.6552 -203.956 58.0043 194.61 -115.696 -60.9027 72.9754 -304.93 PRESSAVG: 43107500 -23.4446 -9.61529 -34.2855 -9.61529 83.2795 34.1906 -34.2855 34.1906 -26.1202 GPRESSAVG: 43107500 -25.0834 -9.83341 -32.5679 -10.0264 82.6819 34.364 -33.0884 34.0242 -23.7317 TIMING: 43107500 CPU: 40993.2, 0.0092603/step Wall: 40993.2, 0.0092603/step, 17.7296 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43107500 1940.0443 10440.2698 6860.7835 89.6011 -81395.5437 632.7234 0.0000 0.0000 24264.1965 -37167.9251 308.3526 -61432.1216 -36997.3564 311.0790 -91.4805 -90.7075 349314.5029 11.2382 11.2889 PRESSURE: 43108000 49.7393 -163.754 -58.5944 -163.754 103.339 -58.1951 -58.5944 -58.1951 -112.358 GPRESSURE: 43108000 70.6582 -95.691 -49.5425 56.2091 121.015 18.5688 7.54169 30.2069 -42.0875 PRESSAVG: 43108000 -66.9312 -48.9252 -3.35877 -48.9252 78.0148 -6.69194 -3.35877 -6.69194 26.9204 GPRESSAVG: 43108000 -65.0179 -48.463 -4.43243 -50.5243 79.5959 -8.71869 -4.84055 -7.42419 25.2064 TIMING: 43108000 CPU: 40997.8, 0.00933238/step Wall: 40997.8, 0.00933238/step, 17.8663 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43108000 1902.5915 10395.2854 6842.0420 91.3538 -81407.1102 529.7037 0.0000 0.0000 24292.1314 -37354.0023 308.7076 -61646.1337 -37173.8982 309.3526 13.5733 49.8620 349040.7109 12.6680 13.2615 LDB: ============= START OF LOAD BALANCING ============== 41001.2 LDB: ============== END OF LOAD BALANCING =============== 41001.2 LDB: =============== DONE WITH MIGRATION ================ 41001.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41001.6 LDB: Largest compute 454 load 0.042694 is 13.0% of average load 0.329306 LDB: Average compute 0.011223 is 3.4% of average load 0.329306 LDB: TIME 41001.6 LOAD: AVG 0.329306 MAX 0.355642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41001.6 LOAD: AVG 0.329306 MAX 0.355642 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41001.6 LOAD: AVG 0.329306 MAX 0.346754 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41001.6 LDB: =============== DONE WITH MIGRATION ================ 41001.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43108500 -176.263 -246.505 26.8241 -246.505 -249.831 15.2559 26.8241 15.2559 105.606 GPRESSURE: 43108500 -178.13 -52.881 90.8424 -183.773 -185.551 6.56236 86.7131 125.098 104.289 PRESSAVG: 43108500 -25.3064 -32.1418 -61.5927 -32.1418 16.1889 54.9893 -61.5927 54.9893 24.1677 GPRESSAVG: 43108500 -24.7469 -31.281 -62.508 -34.4091 16.3243 54.8134 -60.4395 54.4324 24.9565 TIMING: 43108500 CPU: 41002.5, 0.00927332/step Wall: 41002.5, 0.00927332/step, 17.752 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43108500 1931.2347 10412.8974 6850.7580 93.2142 -81575.9728 738.2801 0.0000 0.0000 24345.2680 -37204.3203 309.3828 -61549.5883 -37029.5662 309.8621 -106.8292 -86.4638 350762.6576 5.0168 5.5113 PRESSURE: 43109000 154.065 137.901 163.945 137.901 -108.105 -3.15406 163.945 -3.15406 -332.658 GPRESSURE: 43109000 62.2522 133.092 405.31 9.73702 -15.6799 -49.087 291.415 -10.1526 -237.617 PRESSAVG: 43109000 -64.4803 -23.5188 -23.1897 -23.5188 28.3823 -2.53929 -23.1897 -2.53929 11.5646 GPRESSAVG: 43109000 -65.3703 -22.7866 -22.0609 -23.1271 26.6267 -3.51549 -22.6636 -3.91699 12.3744 TIMING: 43109000 CPU: 41007.1, 0.00934238/step Wall: 41007.1, 0.00934238/step, 17.8829 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43109000 1949.3596 10399.5857 6869.1722 106.3987 -81508.7884 600.1035 0.0000 0.0000 24510.0648 -37074.1039 311.4771 -61584.1687 -36899.6052 310.6582 -95.5661 -63.6817 349551.3086 -8.1778 -8.7897 PRESSURE: 43109500 -94.5757 171.364 -61.8632 171.364 -122.844 -12.2707 -61.8632 -12.2707 -688.449 GPRESSURE: 43109500 39.8249 117.77 -137.067 127.918 -196.306 -67.283 43.2072 -141.004 -709.956 PRESSAVG: 43109500 -50.2922 40.0531 45.236 40.0531 61.1106 -9.60948 45.236 -9.60948 24.5479 GPRESSAVG: 43109500 -50.7679 43.8665 46.3916 40.1068 60.6844 -12.0804 43.5952 -8.35845 25.3274 TIMING: 43109500 CPU: 41011.8, 0.00924231/step Wall: 41011.8, 0.00924231/step, 17.69 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43109500 1887.6274 10457.9365 6903.4489 93.0046 -81626.8540 702.7076 0.0000 0.0000 24288.4850 -37293.6440 308.6612 -61582.1290 -37122.3739 310.0752 -301.9564 -288.8125 350625.1985 11.7887 11.7480 LDB: ============= START OF LOAD BALANCING ============== 41016.1 LDB: ============== END OF LOAD BALANCING =============== 41016.1 LDB: =============== DONE WITH MIGRATION ================ 41016.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41016.4 LDB: Largest compute 3083 load 0.044208 is 13.5% of average load 0.327905 LDB: Average compute 0.011261 is 3.4% of average load 0.327905 LDB: TIME 41016.4 LOAD: AVG 0.327905 MAX 0.357307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41016.4 LOAD: AVG 0.327905 MAX 0.357307 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41016.4 LOAD: AVG 0.327905 MAX 0.345303 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41016.4 LDB: =============== DONE WITH MIGRATION ================ 41016.5 Info: useSync: 1 useProxySync: 0 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 -15.1486 -369.735 174.85 -369.735 85.9798 123.961 174.85 123.961 764.812 GPRESSURE: 43110000 -82.7803 -200.7 213.683 -213.671 271.74 117.704 206.32 194.066 658.417 PRESSAVG: 43110000 30.95 -49.1453 76.6295 -49.1453 18.1347 -28.4267 76.6295 -28.4267 -8.01846 GPRESSAVG: 43110000 29.3736 -47.9518 75.6824 -49.2875 17.1485 -29.7907 76.7755 -29.0293 -6.83094 TIMING: 43110000 CPU: 41016.4, 0.00928036/step Wall: 41016.4, 0.00928036/step, 17.7616 hours remaining, 3901.652344 MB of memory 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 1914.6497 10518.1044 6892.9315 97.2801 -81606.7838 765.6958 0.0000 0.0000 24317.7603 -37100.3620 309.0333 -61418.1224 -36932.3462 309.7820 278.5476 282.4590 348386.3634 13.6887 13.2304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43110000 PRESSURE: 43110500 -30.6464 44.336 -62.8942 44.336 429.326 -187.652 -62.8942 -187.652 431.964 GPRESSURE: 43110500 -83.3964 5.95566 -153.82 -0.37744 487.554 -230.122 -206.846 -177.486 456.383 PRESSAVG: 43110500 -21.2453 9.83823 23.7322 9.83823 35.1143 -2.43847 23.7322 -2.43847 -21.7078 GPRESSAVG: 43110500 -22.0292 8.327 25.957 10.4916 36.6685 -0.996741 23.7657 -0.911863 -20.9844 TIMING: 43110500 CPU: 41021.1, 0.00930911/step Wall: 41021.1, 0.00930911/step, 17.8153 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43110500 1888.1826 10348.0109 6901.7208 84.4119 -81516.9854 688.4715 0.0000 0.0000 24301.2697 -37304.9181 308.8237 -61606.1878 -37123.2857 310.2589 276.8811 286.8467 349523.6508 -2.6129 -2.1150 PRESSURE: 43111000 300.997 -135.373 496.685 -135.373 136.571 67.242 496.685 67.242 251.779 GPRESSURE: 43111000 288.282 -93.6322 529.09 -247.528 179.547 -16.7938 345.982 116.927 310.076 PRESSAVG: 43111000 -45.374 30.2204 -27.0635 30.2204 43.66 13.236 -27.0635 13.236 21.019 GPRESSAVG: 43111000 -46.3196 30.5192 -27.1094 29.6058 44.0993 13.5304 -28.5308 11.5556 20.1016 TIMING: 43111000 CPU: 41025.7, 0.00932945/step Wall: 41025.7, 0.00932945/step, 17.8529 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43111000 1872.7708 10504.2970 6847.6078 87.8907 -81409.6235 675.9664 0.0000 0.0000 24525.1396 -36895.9511 311.6687 -61421.0907 -36720.7825 310.2786 229.7826 259.3016 349616.8890 6.4350 5.9605 LDB: ============= START OF LOAD BALANCING ============== 41031 LDB: ============== END OF LOAD BALANCING =============== 41031 LDB: =============== DONE WITH MIGRATION ================ 41031 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41031.3 LDB: Largest compute 732 load 0.043910 is 13.3% of average load 0.329281 LDB: Average compute 0.011236 is 3.4% of average load 0.329281 LDB: TIME 41031.3 LOAD: AVG 0.329281 MAX 0.361762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41031.3 LOAD: AVG 0.329281 MAX 0.361762 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41031.3 LOAD: AVG 0.329281 MAX 0.347069 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41031.3 LDB: =============== DONE WITH MIGRATION ================ 41031.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43111500 315.6 -26.2504 253.178 -26.2504 811.163 30.3197 253.178 30.3197 20.4114 GPRESSURE: 43111500 325.914 -24.6165 208.234 38.6575 723.679 108.794 390.556 -88.8109 152.731 PRESSAVG: 43111500 7.12312 -68.6052 4.75834 -68.6052 -18.5882 -79.6383 4.75834 -79.6383 8.77725 GPRESSAVG: 43111500 8.45855 -67.7437 4.77274 -68.5637 -18.7041 -77.9395 4.6623 -78.5762 10.1139 TIMING: 43111500 CPU: 41030.4, 0.0092748/step Wall: 41030.4, 0.0092748/step, 17.7471 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43111500 1911.9387 10450.6290 6839.0448 93.0063 -81434.5758 718.5175 0.0000 0.0000 24486.1385 -36935.3010 311.1730 -61421.4395 -36748.8028 311.5485 382.3913 400.7746 349289.8499 -0.8959 -0.0439 PRESSURE: 43112000 -597.441 -323.19 -139.591 -323.19 186.694 -36.7669 -139.591 -36.7669 7.92644 GPRESSURE: 43112000 -518.39 -213.911 -87.7144 -392.18 164.602 17.6767 -34.3571 -39.6446 16.8134 PRESSAVG: 43112000 -36.3017 -18.8268 -50.6192 -18.8268 59.5248 -18.4267 -50.6192 -18.4267 -4.32433 GPRESSAVG: 43112000 -34.9779 -17.8494 -51.0991 -18.0335 58.667 -17.3374 -50.4012 -17.806 -5.02094 TIMING: 43112000 CPU: 41035.1, 0.00939607/step Wall: 41035.1, 0.00939607/step, 17.9778 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43112000 1945.2367 10517.3552 6872.9249 89.7544 -81298.0432 610.6974 0.0000 0.0000 24502.1546 -36759.9200 311.3766 -61262.0746 -36583.0797 311.8518 -134.2735 -112.3252 349220.7219 6.2996 6.2227 PRESSURE: 43112500 -61.6383 79.9425 -153.459 79.9425 -28.3934 219.553 -153.459 219.553 -853.259 GPRESSURE: 43112500 -37.6692 -66.8531 -3.6024 160.106 30.1461 357.779 -132.839 303.228 -820.627 PRESSAVG: 43112500 -3.07898 59.7389 -29.0048 59.7389 19.7784 -35.9535 -29.0048 -35.9535 21.4871 GPRESSAVG: 43112500 -2.55908 60.5479 -28.4131 59.5944 20.1183 -35.1375 -28.8673 -37.682 22.0126 TIMING: 43112500 CPU: 41039.7, 0.00933234/step Wall: 41039.7, 0.00933233/step, 17.8546 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43112500 1905.0279 10455.7498 6850.1888 95.5989 -81088.7177 464.9007 0.0000 0.0000 24403.8616 -36913.3900 310.1274 -61317.2516 -36735.7663 311.1602 -314.4303 -276.0500 350552.9927 12.7288 13.1906 LDB: ============= START OF LOAD BALANCING ============== 41045.9 LDB: ============== END OF LOAD BALANCING =============== 41045.9 LDB: =============== DONE WITH MIGRATION ================ 41045.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41046.3 LDB: Largest compute 3083 load 0.042006 is 12.7% of average load 0.329486 LDB: Average compute 0.011247 is 3.4% of average load 0.329486 LDB: TIME 41046.3 LOAD: AVG 0.329486 MAX 0.353121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41046.3 LOAD: AVG 0.329486 MAX 0.353121 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41046.3 LOAD: AVG 0.329486 MAX 0.347107 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41046.3 LDB: =============== DONE WITH MIGRATION ================ 41046.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43113000 -75.8077 69.5435 -35.674 69.5435 -83.7383 -246.954 -35.674 -246.954 -84.6947 GPRESSURE: 43113000 -91.7692 -2.01389 -23.1599 56.5049 -39.3084 -271.557 162.915 -282.712 -78.1263 PRESSAVG: 43113000 -10.4195 -62.3212 54.9114 -62.3212 48.4152 15.2526 54.9114 15.2526 7.48376 GPRESSAVG: 43113000 -9.47683 -61.7556 57.3981 -60.7333 47.0325 14.2481 55.7416 16.473 6.17013 TIMING: 43113000 CPU: 41044.4, 0.00931129/step Wall: 41044.4, 0.00931129/step, 17.813 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43113000 1929.3245 10491.0449 6877.4959 109.5429 -81557.2991 707.3242 0.0000 0.0000 24432.2277 -37010.3390 310.4879 -61442.5667 -36832.3319 311.0782 -81.4135 -69.7346 351185.9720 15.1598 14.5753 PRESSURE: 43113500 -148.435 262.926 2.94153 262.926 61.194 77.5044 2.94153 77.5044 -179.086 GPRESSURE: 43113500 -135.396 320.77 -131.139 180.637 31.4363 64.725 173.51 -54.0248 -130.252 PRESSAVG: 43113500 14.7199 40.2612 -20.2271 40.2612 -12.9384 -33.6209 -20.2271 -33.6209 4.0128 GPRESSAVG: 43113500 15.0738 41.0314 -23.3487 40.3263 -12.9687 -34.4298 -18.278 -31.1572 3.71297 TIMING: 43113500 CPU: 41049, 0.00928483/step Wall: 41049, 0.00928483/step, 17.7611 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43113500 1893.1865 10488.3963 6871.3760 99.6691 -81473.2798 599.8171 0.0000 0.0000 24488.7905 -37032.0442 311.2067 -61520.8347 -36854.9737 311.1574 -88.7758 -78.0705 349832.1664 1.9314 1.9394 PRESSURE: 43114000 68.1046 89.9436 -79.7536 89.9436 -39.8933 142.989 -79.7536 142.989 -345.605 GPRESSURE: 43114000 193.722 14.2598 -175.161 243.442 -28.168 237.484 -111.71 158.483 -306.586 PRESSAVG: 43114000 -19.686 19.3957 -73.7266 19.3957 13.5437 -8.22677 -73.7266 -8.22677 10.5448 GPRESSAVG: 43114000 -19.9691 19.1508 -74.7938 19.1397 13.864 -6.4655 -74.5082 -9.35466 10.1855 TIMING: 43114000 CPU: 41053.7, 0.00927439/step Wall: 41053.7, 0.00927439/step, 17.7398 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43114000 1955.6577 10369.9601 6893.4234 83.7000 -81578.0313 671.0963 0.0000 0.0000 24587.6419 -37016.5520 312.4630 -61604.1938 -36840.1851 310.6168 -105.7980 -47.0106 348434.4251 1.4675 1.3601 PRESSURE: 43114500 -235.8 160.573 -259.564 160.573 -42.4709 -5.58756 -259.564 -5.58756 180.85 GPRESSURE: 43114500 -154.56 125.277 43.0814 143.598 88.7289 -108.945 -9.72585 57.6293 28.6387 PRESSAVG: 43114500 -33.1436 -5.24666 -73.385 -5.24666 5.28466 -3.19917 -73.385 -3.19917 -23.6315 GPRESSAVG: 43114500 -32.8843 -6.70818 -73.855 -5.68523 4.99445 -3.44372 -71.8396 -3.04095 -24.6113 TIMING: 43114500 CPU: 41058.3, 0.00933182/step Wall: 41058.3, 0.00933182/step, 17.8484 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43114500 1909.4780 10573.2668 6871.7947 85.7969 -81281.4696 436.6000 0.0000 0.0000 24614.3085 -36790.2247 312.8018 -61404.5332 -36606.6735 310.5864 -32.4738 -12.3974 350020.7771 -17.1635 -17.5004 LDB: ============= START OF LOAD BALANCING ============== 41060.8 LDB: ============== END OF LOAD BALANCING =============== 41060.8 LDB: =============== DONE WITH MIGRATION ================ 41060.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41061.2 LDB: Largest compute 1140 load 0.040551 is 12.3% of average load 0.328989 LDB: Average compute 0.011200 is 3.4% of average load 0.328989 LDB: TIME 41061.2 LOAD: AVG 0.328989 MAX 0.362234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41061.2 LOAD: AVG 0.328989 MAX 0.362234 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41061.2 LOAD: AVG 0.328989 MAX 0.346869 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41061.2 LDB: =============== DONE WITH MIGRATION ================ 41061.2 Info: useSync: 1 useProxySync: 0 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 93.627 128.02 114.929 128.02 -234.776 36.4647 114.929 36.4647 -619.855 GPRESSURE: 43115000 17.3791 161.27 139.826 158.227 -212.48 -109.543 256.098 45.3559 -534.166 PRESSAVG: 43115000 -8.80689 17.7332 -25.1703 17.7332 -9.06866 -15.1996 -25.1703 -15.1996 -10.5415 GPRESSAVG: 43115000 -8.19555 19.9038 -24.5054 18.501 -8.99813 -14.8506 -26.0217 -15.0158 -10.2612 TIMING: 43115000 CPU: 41063, 0.00929051/step Wall: 41063, 0.00929051/step, 17.7681 hours remaining, 3901.652344 MB of memory 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 1916.4319 10504.6968 6844.0780 89.5276 -81199.3241 509.0334 0.0000 0.0000 24538.0703 -36797.4860 311.8330 -61335.5563 -36620.2058 311.8790 -253.6681 -243.0891 350227.8912 -9.4723 -9.1516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43115000 PRESSURE: 43115500 -119.031 270.863 6.13862 270.863 -38.393 141.345 6.13862 141.345 232.095 GPRESSURE: 43115500 -201.423 279.229 -3.3232 245.773 -1.00386 167.398 100.578 131.132 319.098 PRESSAVG: 43115500 -13.6704 -19.2664 10.5019 -19.2664 72.9946 -9.86094 10.5019 -9.86094 32.0524 GPRESSAVG: 43115500 -14.7494 -17.5741 11.6751 -18.5881 73.1404 -9.93371 11.4577 -9.66328 32.6797 TIMING: 43115500 CPU: 41067.6, 0.00926863/step Wall: 41067.6, 0.00926863/step, 17.725 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43115500 1942.4927 10492.3558 6892.8423 85.6396 -81601.4802 677.1827 0.0000 0.0000 24206.0957 -37304.8714 307.6142 -61510.9671 -37130.8888 310.1349 24.8905 38.8906 350006.2646 30.4589 30.3569 PRESSURE: 43116000 10.8263 -301.947 45.4926 -301.947 313.65 -70.4913 45.4926 -70.4913 -291.732 GPRESSURE: 43116000 24.1528 -217.913 -29.1558 -189.422 397.184 -86.188 98.6022 185.248 -362.959 PRESSAVG: 43116000 -56.1586 32.4929 -33.0134 32.4929 67.2853 -92.3228 -33.0134 -92.3228 -19.6821 GPRESSAVG: 43116000 -56.1802 33.7913 -34.136 32.9015 68.1942 -92.9249 -33.2143 -93.3621 -19.8184 TIMING: 43116000 CPU: 41072.2, 0.00927153/step Wall: 41072.2, 0.00927153/step, 17.7292 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43116000 1905.8472 10339.8751 6862.6931 89.7781 -81607.6505 625.0002 0.0000 0.0000 24189.5429 -37594.9138 307.4039 -61784.4567 -37416.9504 308.6403 10.9148 19.4591 349592.5329 -2.8518 -2.6015 LDB: ============= START OF LOAD BALANCING ============== 41075.6 LDB: ============== END OF LOAD BALANCING =============== 41075.6 LDB: =============== DONE WITH MIGRATION ================ 41075.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41076 LDB: Largest compute 3084 load 0.044865 is 13.6% of average load 0.329296 LDB: Average compute 0.011266 is 3.4% of average load 0.329296 LDB: TIME 41076 LOAD: AVG 0.329296 MAX 0.360897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41076 LOAD: AVG 0.329296 MAX 0.360897 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41076 LOAD: AVG 0.329296 MAX 0.347048 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41076 LDB: =============== DONE WITH MIGRATION ================ 41076 Info: useSync: 1 useProxySync: 0 PRESSURE: 43116500 -412.625 -333.899 -374.958 -333.899 -448.709 -29.629 -374.958 -29.629 327.705 GPRESSURE: 43116500 -458.483 -245.902 -316.65 -385.644 -259.623 84.2085 -423.501 71.0177 243.083 PRESSAVG: 43116500 -1.97057 12.3422 -38.5381 12.3422 19.2012 -33.7745 -38.5381 -33.7745 2.40391 GPRESSAVG: 43116500 -1.79849 13.9919 -38.9988 12.4323 18.7157 -34.0425 -38.1365 -33.0596 1.30544 TIMING: 43116500 CPU: 41076.9, 0.00931444/step Wall: 41076.9, 0.00931444/step, 17.81 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43116500 1913.2869 10455.3100 6830.6506 92.0044 -81629.0548 618.8455 0.0000 0.0000 24163.7746 -37555.1828 307.0764 -61718.9574 -37380.2038 307.4555 -177.8763 -158.3409 349133.5331 6.5448 6.0742 PRESSURE: 43117000 -364.472 41.52 227.37 41.52 -205.196 154.894 227.37 154.894 -150.761 GPRESSURE: 43117000 -311.742 119.392 121.616 52.8051 -241.972 56.5159 213.877 191.689 -217.522 PRESSAVG: 43117000 29.2024 3.16956 -120.69 3.16956 15.1461 -31.0211 -120.69 -31.0211 10.9883 GPRESSAVG: 43117000 29.0206 2.33499 -119.888 3.89612 14.9051 -31.7732 -120.774 -29.6882 10.9039 TIMING: 43117000 CPU: 41081.5, 0.00923467/step Wall: 41081.5, 0.00923467/step, 17.6562 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43117000 1964.1353 10385.1311 6853.3663 93.3779 -81745.3374 537.6017 0.0000 0.0000 24236.5798 -37675.1452 308.0016 -61911.7251 -37504.5854 308.0020 -240.1430 -257.0789 349274.3649 18.4456 18.2765 PRESSURE: 43117500 -98.1171 83.9292 -175.235 83.9292 -191.081 353.416 -175.235 353.416 310.271 GPRESSURE: 43117500 -82.5814 -32.3003 -93.9466 67.5147 -79.527 224.346 -163.675 370.785 248.371 PRESSAVG: 43117500 -9.22616 12.1865 -19.1081 12.1865 5.61302 4.09625 -19.1081 4.09625 9.2171 GPRESSAVG: 43117500 -8.72183 10.0459 -19.2389 11.6083 5.25769 3.64216 -17.3601 2.39903 7.49412 TIMING: 43117500 CPU: 41086.1, 0.00923551/step Wall: 41086.1, 0.00923551/step, 17.6565 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43117500 1937.7468 10422.9772 6858.7689 98.6588 -81902.3096 783.4689 0.0000 0.0000 24174.1688 -37626.5203 307.2085 -61800.6891 -37446.0491 308.1537 7.0240 28.7543 350555.4199 1.8680 1.3433 LDB: ============= START OF LOAD BALANCING ============== 41090.4 LDB: ============== END OF LOAD BALANCING =============== 41090.4 LDB: =============== DONE WITH MIGRATION ================ 41090.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41090.8 LDB: Largest compute 3084 load 0.043282 is 13.2% of average load 0.328853 LDB: Average compute 0.011222 is 3.4% of average load 0.328853 LDB: TIME 41090.8 LOAD: AVG 0.328853 MAX 0.354637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41090.8 LOAD: AVG 0.328853 MAX 0.354637 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41090.8 LOAD: AVG 0.328853 MAX 0.346699 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41090.8 LDB: =============== DONE WITH MIGRATION ================ 41090.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43118000 170.513 -1.18481 -320.485 -1.18481 -87.9305 106.337 -320.485 106.337 259.724 GPRESSURE: 43118000 213.542 39.6151 -431.358 95.263 -20.545 66.5514 -416.468 4.7624 248.872 PRESSAVG: 43118000 42.3091 55.7475 -35.0197 55.7475 -5.36915 -30.5653 -35.0197 -30.5653 12.2614 GPRESSAVG: 43118000 42.3344 59.4936 -34.1535 57.9 -4.05712 -30.7059 -32.9263 -31.15 12.0101 TIMING: 43118000 CPU: 41090.8, 0.00925383/step Wall: 41090.8, 0.00925383/step, 17.6902 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43118000 1916.7072 10469.3753 6913.3951 84.9785 -82011.1664 956.3733 0.0000 0.0000 24403.9159 -37266.4211 310.1281 -61670.3370 -37085.8901 308.9755 114.1020 147.2897 349486.2007 16.4004 16.7625 PRESSURE: 43118500 -328.246 -233.139 -100.562 -233.139 -247.774 44.5882 -100.562 44.5882 -559.72 GPRESSURE: 43118500 -305.82 -253.431 -6.41402 -151.276 -369.246 113.756 -128.059 39.9233 -403.816 PRESSAVG: 43118500 -13.9135 5.39121 -63.5576 5.39121 22.5502 -36.0366 -63.5576 -36.0366 -14.9877 GPRESSAVG: 43118500 -15.7076 4.95348 -63.7578 4.84577 21.8221 -37.1037 -64.0172 -36.165 -15.522 TIMING: 43118500 CPU: 41095.4, 0.00927305/step Wall: 41095.4, 0.00927305/step, 17.7257 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43118500 1923.3963 10406.1068 6870.1198 90.7458 -81512.8566 544.9608 0.0000 0.0000 24240.2211 -37437.3061 308.0479 -61677.5272 -37270.6428 308.7313 -378.5801 -359.6272 349304.0665 -2.1170 -3.1359 PRESSURE: 43119000 -29.3028 377.965 33.0532 377.965 -43.4688 -232.554 33.0532 -232.554 185.231 GPRESSURE: 43119000 -98.8321 360.934 -51.0842 486.808 85.2536 -209.882 13.5336 -290.486 167.185 PRESSAVG: 43119000 35.4903 -6.68382 16.4034 -6.68382 -48.9502 -22.8122 16.4034 -22.8122 3.30682 GPRESSAVG: 43119000 35.8448 -6.67408 16.2941 -7.88532 -47.5876 -22.3051 17.8061 -23.5838 3.16338 TIMING: 43119000 CPU: 41100, 0.00928667/step Wall: 41100, 0.00928667/step, 17.7504 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43119000 1882.3157 10390.1326 6866.5499 78.8302 -81539.3277 681.2784 0.0000 0.0000 24407.1918 -37233.0292 310.1698 -61640.2210 -37061.7525 308.9267 37.4865 51.2022 349774.9047 -3.3844 -2.8598 LDB: ============= START OF LOAD BALANCING ============== 41105.3 LDB: ============== END OF LOAD BALANCING =============== 41105.3 LDB: =============== DONE WITH MIGRATION ================ 41105.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41105.7 LDB: Largest compute 3083 load 0.041649 is 12.6% of average load 0.330728 LDB: Average compute 0.011256 is 3.4% of average load 0.330728 LDB: TIME 41105.7 LOAD: AVG 0.330728 MAX 0.354681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41105.7 LOAD: AVG 0.330728 MAX 0.354681 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41105.7 LOAD: AVG 0.330728 MAX 0.346759 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41105.7 LDB: =============== DONE WITH MIGRATION ================ 41105.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43119500 -143.863 113.797 20.9848 113.797 96.3329 -181.24 20.9848 -181.24 -280.037 GPRESSURE: 43119500 -101.022 144.214 -25.5726 275.544 -3.78378 -149.141 69.242 -157.999 -211.203 PRESSAVG: 43119500 26.5848 56.1224 -45.2833 56.1224 19.4693 3.84195 -45.2833 3.84195 28.6451 GPRESSAVG: 43119500 27.9976 56.0173 -44.4892 57.4636 18.165 2.42221 -44.4774 2.06585 28.0592 TIMING: 43119500 CPU: 41104.7, 0.0092639/step Wall: 41104.7, 0.00926389/step, 17.7056 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43119500 1937.1959 10325.2177 6898.4178 93.4775 -81315.0154 456.4265 0.0000 0.0000 24469.8747 -37134.4052 310.9664 -61604.2800 -36958.8988 309.4435 -109.1891 -105.3363 349642.0107 24.8998 24.7406 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 281.499 153.724 -68.476 153.724 101.149 9.75893 -68.476 9.75893 356.566 GPRESSURE: 43120000 196.165 103.418 -104.444 175.788 220.609 34.6898 -43.1604 29.6311 316.158 PRESSAVG: 43120000 12.0967 91.7152 0.808162 91.7152 -21.8009 1.48953 0.808162 1.48953 -14.2045 GPRESSAVG: 43120000 10.1803 91.9052 0.294981 91.7573 -21.8063 2.99904 -0.499164 2.23142 -13.3406 TIMING: 43120000 CPU: 41109.3, 0.00924329/step Wall: 41109.3, 0.00924329/step, 17.665 hours remaining, 3901.652344 MB of memory 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 1921.0565 10511.2014 6852.0774 80.3351 -81666.1258 713.2537 0.0000 0.0000 24448.1368 -37140.0650 310.6901 -61588.2017 -36965.9518 309.9355 246.4047 244.3107 349476.3209 -7.9696 -8.3222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43120000 PRESSURE: 43120500 303.455 79.3636 127.328 79.3636 534.964 -196.842 127.328 -196.842 -17.9348 GPRESSURE: 43120500 266.212 35.2943 143.036 -42.0819 539.807 -225.977 40.0445 -152.355 34.4947 PRESSAVG: 43120500 22.6359 4.26881 -14.124 4.26881 45.3594 4.69432 -14.124 4.69432 47.5463 GPRESSAVG: 43120500 24.2105 5.47266 -13.9456 1.32735 45.3362 2.41867 -12.5859 4.41051 48.3233 TIMING: 43120500 CPU: 41113.9, 0.00925142/step Wall: 41113.9, 0.00925142/step, 17.6792 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43120500 1902.6227 10315.7289 6879.0952 86.8529 -81573.9132 706.7139 0.0000 0.0000 24445.8342 -37237.0655 310.6608 -61682.8997 -37062.6467 309.5347 273.4947 280.1712 349396.9662 38.5139 39.2900 LDB: ============= START OF LOAD BALANCING ============== 41120.1 LDB: ============== END OF LOAD BALANCING =============== 41120.1 LDB: =============== DONE WITH MIGRATION ================ 41120.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41120.4 LDB: Largest compute 3083 load 0.042965 is 13.1% of average load 0.329127 LDB: Average compute 0.011262 is 3.4% of average load 0.329127 LDB: TIME 41120.4 LOAD: AVG 0.329127 MAX 0.350634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41120.4 LOAD: AVG 0.329127 MAX 0.350634 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41120.5 LOAD: AVG 0.329127 MAX 0.346625 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41120.5 LDB: =============== DONE WITH MIGRATION ================ 41120.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43121000 -437.083 -7.14628 125.972 -7.14628 293.208 381.709 125.972 381.709 169.833 GPRESSURE: 43121000 -497.312 108.503 251.218 -117.267 353.804 334.247 347.257 414.167 238.765 PRESSAVG: 43121000 10.6117 -5.42189 23.6269 -5.42189 -11.2569 23.9735 23.6269 23.9735 -6.60088 GPRESSAVG: 43121000 8.27742 -6.66485 23.3646 -6.71872 -11.0118 25.8424 24.6941 21.604 -7.25878 TIMING: 43121000 CPU: 41118.6, 0.00925144/step Wall: 41118.6, 0.00925144/step, 17.678 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43121000 1897.6015 10357.2875 6916.2437 78.6699 -81657.7039 667.3788 0.0000 0.0000 24518.9335 -37221.5890 311.5898 -61740.5226 -37043.9745 310.0504 8.6529 31.7522 349885.2453 -2.4154 -3.3311 PRESSURE: 43121500 -456.737 -413.867 117.111 -413.867 -340.643 65.2181 117.111 65.2181 -75.2588 GPRESSURE: 43121500 -398.066 -240.535 227.271 -397.884 -303.78 107.647 46.942 103.696 -100.704 PRESSAVG: 43121500 1.10051 -3.76945 40.9749 -3.76945 43.8104 -14.7201 40.9749 -14.7201 -0.772822 GPRESSAVG: 43121500 1.4083 -4.8173 43.1122 -3.41771 45.161 -13.4111 40.3265 -12.9769 -0.752248 TIMING: 43121500 CPU: 41123.2, 0.00922829/step Wall: 41123.2, 0.00922829/step, 17.6324 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43121500 1929.8114 10302.5253 6844.9677 86.4470 -81274.4227 495.1174 0.0000 0.0000 24591.9231 -37023.6308 312.5174 -61615.5539 -36838.7459 310.3751 -290.8797 -267.5168 350613.1212 14.7127 15.2724 PRESSURE: 43122000 229.129 -210.546 190.946 -210.546 -409.854 170.798 190.946 170.798 -41.1836 GPRESSURE: 43122000 295.506 -161.874 119.066 -215.817 -381.181 9.45737 166.563 229.547 -68.8058 PRESSAVG: 43122000 55.7559 1.24411 6.46243 1.24411 -5.20973 -53.3309 6.46243 -53.3309 -3.04327 GPRESSAVG: 43122000 56.9995 1.22199 5.82679 2.76954 -5.01624 -54.1313 6.85739 -53.6308 -3.42696 TIMING: 43122000 CPU: 41127.8, 0.00925101/step Wall: 41127.8, 0.00925101/step, 17.6746 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43122000 1970.4164 10395.5561 6853.2421 90.5835 -81256.4390 594.1907 0.0000 0.0000 24495.2316 -36857.2185 311.2886 -61352.4501 -36675.8724 310.9036 -73.9698 -51.4936 351343.8476 15.8343 16.1854 PRESSURE: 43122500 -714.142 103.492 233.521 103.492 -527.409 -243.04 233.521 -243.04 127.538 GPRESSURE: 43122500 -661.496 -55.7239 188.404 184.981 -381.026 -443.607 17.6223 -108.058 -1.9781 PRESSAVG: 43122500 20.6812 51.4383 -47.5034 51.4383 6.16794 -27.2686 -47.5034 -27.2686 -4.37262 GPRESSAVG: 43122500 21.452 52.4718 -47.0639 51.7712 5.42482 -25.8495 -47.0637 -27.8657 -4.5623 TIMING: 43122500 CPU: 41132.4, 0.00925579/step Wall: 41132.4, 0.00925579/step, 17.6824 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43122500 1927.7741 10468.3005 6856.5135 87.6420 -81359.9503 531.7397 0.0000 0.0000 24464.3299 -37023.6507 310.8959 -61487.9805 -36852.9540 310.4575 -371.3376 -348.1666 350121.5916 7.4922 7.4382 LDB: ============= START OF LOAD BALANCING ============== 41134.9 LDB: ============== END OF LOAD BALANCING =============== 41134.9 LDB: =============== DONE WITH MIGRATION ================ 41134.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41135.3 LDB: Largest compute 3084 load 0.044107 is 13.4% of average load 0.328863 LDB: Average compute 0.011248 is 3.4% of average load 0.328863 LDB: TIME 41135.3 LOAD: AVG 0.328863 MAX 0.35299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41135.3 LOAD: AVG 0.328863 MAX 0.35299 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41135.3 LOAD: AVG 0.328863 MAX 0.346166 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41135.3 LDB: =============== DONE WITH MIGRATION ================ 41135.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43123000 -400.889 -118.824 185.912 -118.824 -334.505 -232.95 185.912 -232.95 -335.667 GPRESSURE: 43123000 -467 -62.843 197.523 -237.276 -258.535 -251.742 200.156 -224.562 -365.517 PRESSAVG: 43123000 18.4293 30.7226 -12.283 30.7226 19.4304 -41.7113 -12.283 -41.7113 -5.36687 GPRESSAVG: 43123000 20.9505 30.8269 -10.5917 33.2224 18.3059 -42.8907 -11.4952 -42.2185 -5.65139 TIMING: 43123000 CPU: 41137.1, 0.00928352/step Wall: 41137.1, 0.00928352/step, 17.7341 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43123000 1895.0738 10575.2670 6924.3804 84.8193 -81250.7535 402.4492 0.0000 0.0000 24520.9050 -36847.8587 311.6149 -61368.7637 -36665.3748 311.5313 -357.0204 -363.6838 350014.2847 10.8309 11.2017 PRESSURE: 43123500 363.729 -159.345 -343.815 -159.345 177.074 264.575 -343.815 264.575 344.175 GPRESSURE: 43123500 310.515 -86.1054 -323.229 -257.724 203.853 165.288 -154.685 275.011 398.284 PRESSAVG: 43123500 -35.2448 2.4695 -53.1703 2.4695 -3.26709 -62.5433 -53.1703 -62.5433 16.1661 GPRESSAVG: 43123500 -36.3231 0.89254 -53.3055 2.63347 -4.25518 -63.8125 -53.5059 -61.5615 15.5202 TIMING: 43123500 CPU: 41141.7, 0.00930669/step Wall: 41141.7, 0.00930669/step, 17.7771 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43123500 1891.7815 10395.0169 6902.4582 73.7104 -81346.3285 772.8576 0.0000 0.0000 24528.2138 -36782.2901 311.7077 -61310.5039 -36600.6256 311.0138 294.9925 304.2173 350439.1747 -7.4486 -8.3527 PRESSURE: 43124000 608.434 34.4577 54.1941 34.4577 439.25 141.622 54.1941 141.622 196.659 GPRESSURE: 43124000 664.205 86.1207 177.235 3.15299 422.979 -3.18022 49.1959 27.0147 258.68 PRESSAVG: 43124000 37.4549 14.0396 -30.4392 14.0396 9.74262 41.1299 -30.4392 41.1299 29.1895 GPRESSAVG: 43124000 37.1413 13.5981 -31.539 15.7669 10.4979 42.6625 -30.4573 43.4338 27.8035 TIMING: 43124000 CPU: 41146.4, 0.00928603/step Wall: 41146.4, 0.00928603/step, 17.7363 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43124000 1875.7061 10437.7396 6868.1513 86.0393 -81956.9230 935.5107 0.0000 0.0000 24386.3893 -37367.3867 309.9054 -61753.7759 -37184.0481 311.0004 414.7811 448.6211 348223.1101 25.4623 25.1476 LDB: ============= START OF LOAD BALANCING ============== 41149.8 LDB: ============== END OF LOAD BALANCING =============== 41149.8 LDB: =============== DONE WITH MIGRATION ================ 41149.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41150.1 LDB: Largest compute 3084 load 0.041332 is 12.5% of average load 0.329476 LDB: Average compute 0.011267 is 3.4% of average load 0.329476 LDB: TIME 41150.1 LOAD: AVG 0.329476 MAX 0.359436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41150.1 LOAD: AVG 0.329476 MAX 0.359436 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41150.1 LOAD: AVG 0.329476 MAX 0.347189 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41150.1 LDB: =============== DONE WITH MIGRATION ================ 41150.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43124500 149.178 181.42 7.48942 181.42 325.598 -9.13204 7.48942 -9.13204 123.765 GPRESSURE: 43124500 138.23 108.987 5.99736 160.644 374.633 71.7284 130.71 -177.264 95.6309 PRESSAVG: 43124500 -25.0964 15.4277 5.29823 15.4277 28.3667 -48.8199 5.29823 -48.8199 6.89903 GPRESSAVG: 43124500 -25.9823 16.3206 3.26524 13.6493 28.494 -47.9155 5.94616 -51.2093 8.36027 TIMING: 43124500 CPU: 41151, 0.00930103/step Wall: 41151, 0.00930103/step, 17.7637 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43124500 1849.7012 10435.5962 6938.9511 89.8486 -81779.5043 879.3722 0.0000 0.0000 24262.5470 -37323.4880 308.3316 -61586.0350 -37141.8115 309.4733 199.5138 202.8312 350500.7559 3.3898 3.6240 PRESSURE: 43125000 -610.13 18.0105 -114.506 18.0105 -59.683 -393.035 -114.506 -393.035 -559.037 GPRESSURE: 43125000 -354.311 112.999 -223.119 -215.067 -155.856 -229.416 -203.839 -305.234 -689.736 PRESSAVG: 43125000 -41.3934 47.1298 23.5088 47.1298 34.7329 -49.9341 23.5088 -49.9341 2.33584 GPRESSAVG: 43125000 -40.0666 46.1928 24.3216 47.0627 31.6929 -49.2776 21.5713 -49.7029 1.28007 TIMING: 43125000 CPU: 41155.7, 0.0093387/step Wall: 41155.7, 0.0093387/step, 17.8343 hours remaining, 3901.652344 MB of memory 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 1944.8100 10347.8172 6922.9154 91.2676 -81423.4510 568.3133 0.0000 0.0000 24148.3440 -37399.9834 306.8803 -61548.3273 -37231.3407 308.8098 -409.6165 -399.9679 350671.1530 -1.4416 -2.3645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43125000 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: 43125500 510.659 163.785 212.48 163.785 234.594 65.7785 212.48 65.7785 440.125 GPRESSURE: 43125500 541.825 -8.61084 214.294 267.101 305.478 81.7722 74.4914 -56.3873 424.819 PRESSAVG: 43125500 -63.6615 44.3535 18.7946 44.3535 106.126 2.69004 18.7946 2.69004 -6.11252 GPRESSAVG: 43125500 -64.4829 44.5704 18.917 43.1756 107.044 1.67865 17.5852 2.79699 -4.61946 TIMING: 43125500 CPU: 41160.3, 0.0093336/step Wall: 41160.3, 0.0093336/step, 17.8233 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43125500 1892.7296 10497.9085 6932.8342 91.8655 -81531.5672 646.7253 0.0000 0.0000 24337.4857 -37132.0184 309.2839 -61469.5041 -36951.2158 309.1413 395.1258 424.0406 349200.0958 12.1174 12.6473 LDB: ============= START OF LOAD BALANCING ============== 41164.7 LDB: ============== END OF LOAD BALANCING =============== 41164.7 LDB: =============== DONE WITH MIGRATION ================ 41164.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41165 LDB: Largest compute 798 load 0.044739 is 13.6% of average load 0.329613 LDB: Average compute 0.011261 is 3.4% of average load 0.329613 LDB: TIME 41165 LOAD: AVG 0.329613 MAX 0.356236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41165 LOAD: AVG 0.329613 MAX 0.356236 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41165.1 LOAD: AVG 0.329613 MAX 0.347287 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41165.1 LDB: =============== DONE WITH MIGRATION ================ 41165.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43126000 627.3 65.2512 94.6229 65.2512 258.294 -245.872 94.6229 -245.872 -115.985 GPRESSURE: 43126000 553.67 -5.58112 133.738 195.142 225.642 -275.178 55.7561 -308.974 64.3173 PRESSAVG: 43126000 -3.09545 14.8517 -51.6593 14.8517 -19.4752 27.9451 -51.6593 27.9451 -3.65701 GPRESSAVG: 43126000 -4.03947 17.1203 -51.4233 16.2647 -18.9861 27.1063 -50.7914 31.4441 -4.10838 TIMING: 43126000 CPU: 41165, 0.00934642/step Wall: 41165, 0.00934643/step, 17.8465 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43126000 1891.8173 10474.1605 6974.2649 84.0526 -81582.7130 602.4573 0.0000 0.0000 24555.9720 -36999.9884 312.0605 -61555.9604 -36818.2633 310.0859 256.5363 281.2097 348007.4221 -8.7425 -9.0446 PRESSURE: 43126500 133.513 -77.4708 53.0147 -77.4708 30.9757 211.159 53.0147 211.159 19.343 GPRESSURE: 43126500 83.5569 -122.146 139.888 34.0285 42.0064 40.2682 230.988 298.175 115.976 PRESSAVG: 43126500 37.1697 -13.7883 22.7733 -13.7883 -13.3993 -22.4774 22.7733 -22.4774 39.8968 GPRESSAVG: 43126500 38.0569 -15.1105 21.7936 -14.8323 -12.6884 -23.1469 22.401 -21.6183 38.3163 TIMING: 43126500 CPU: 41169.7, 0.00932374/step Wall: 41169.7, 0.00932374/step, 17.8019 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43126500 1961.5154 10449.2981 6873.5471 99.4887 -81701.3439 686.6426 0.0000 0.0000 24160.4235 -37470.4285 307.0338 -61630.8520 -37295.7656 310.5083 61.2772 80.5130 350832.0642 21.2224 21.2283 PRESSURE: 43127000 -195.343 -7.60429 66.9422 -7.60429 -118.76 -199.264 66.9422 -199.264 -256.617 GPRESSURE: 43127000 -13.4847 -91.7907 11.0879 -39.6894 -249.598 -139.718 -25.3864 -165.751 -332.236 PRESSAVG: 43127000 6.96662 17.7579 30.5671 17.7579 3.10745 27.8304 30.5671 27.8304 -3.77369 GPRESSAVG: 43127000 6.60519 16.6156 32.3607 16.9671 2.0472 28.1079 28.5155 26.7074 -4.42758 TIMING: 43127000 CPU: 41174.3, 0.00931089/step Wall: 41174.3, 0.00931089/step, 17.776 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43127000 1930.0442 10506.9420 6899.5408 94.6552 -81435.9499 571.2952 0.0000 0.0000 24177.7360 -37255.7365 307.2538 -61433.4725 -37075.6907 309.2528 -190.2400 -198.4395 350710.4910 2.1001 1.4083 LDB: ============= START OF LOAD BALANCING ============== 41179.6 LDB: ============== END OF LOAD BALANCING =============== 41179.6 LDB: =============== DONE WITH MIGRATION ================ 41179.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41180 LDB: Largest compute 3309 load 0.041775 is 12.7% of average load 0.328035 LDB: Average compute 0.011237 is 3.4% of average load 0.328035 LDB: TIME 41180 LOAD: AVG 0.328035 MAX 0.353667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41180 LOAD: AVG 0.328035 MAX 0.353667 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41180 LOAD: AVG 0.328035 MAX 0.345362 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41180 LDB: =============== DONE WITH MIGRATION ================ 41180 Info: useSync: 1 useProxySync: 0 PRESSURE: 43127500 108.904 -248.245 -41.7384 -248.245 452.605 15.8843 -41.7384 15.8843 228.209 GPRESSURE: 43127500 96.2514 -93.8273 -127.375 -144.436 440.589 -46.9663 106.95 -19.1546 287.75 PRESSAVG: 43127500 -55.2345 -9.28669 33.7716 -9.28669 49.6538 -12.6688 33.7716 -12.6688 13.8317 GPRESSAVG: 43127500 -55.7964 -10.8576 34.4862 -5.75076 51.8101 -12.6555 32.8798 -12.5388 14.4004 TIMING: 43127500 CPU: 41179, 0.00934168/step Wall: 41179, 0.00934168/step, 17.8335 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43127500 1864.5078 10539.5251 6876.1416 86.2610 -81517.3707 593.9707 0.0000 0.0000 24474.8162 -37082.1483 311.0291 -61556.9645 -36914.2605 310.6069 263.2396 274.8635 349878.1278 2.7503 3.4714 PRESSURE: 43128000 -78.0286 341.014 389.356 341.014 -453.006 -137.495 389.356 -137.495 -42.9112 GPRESSURE: 43128000 -117.796 150.883 376.741 319.888 -279.206 -32.5229 509.273 -17.3279 -121.42 PRESSAVG: 43128000 -71.2223 44.0058 27.5115 44.0058 82.5561 14.6352 27.5115 14.6352 -8.29695 GPRESSAVG: 43128000 -69.5685 44.2253 27.205 41.2575 84.4278 14.7361 28.7511 15.2288 -8.99787 TIMING: 43128000 CPU: 41183.6, 0.00926914/step Wall: 41183.6, 0.00926914/step, 17.6938 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43128000 1903.7595 10466.6231 6927.9021 103.5593 -81590.4964 538.8319 0.0000 0.0000 24375.7564 -37274.0640 309.7703 -61649.8204 -37091.8474 309.6958 -191.3151 -172.8074 349600.1054 1.0123 1.9538 PRESSURE: 43128500 597.985 13.2154 268.926 13.2154 -85.8666 211.023 268.926 211.023 -404.339 GPRESSURE: 43128500 544.335 81.6898 327.911 -30.476 -16.3216 205.016 388.083 155.81 -413.08 PRESSAVG: 43128500 -9.39662 15.2414 -4.62588 15.2414 -1.12405 -47.99 -4.62588 -47.99 -11.5274 GPRESSAVG: 43128500 -8.9586 15.7776 -4.71685 17.5883 -0.450705 -47.5532 -4.30971 -49.3343 -10.9652 TIMING: 43128500 CPU: 41188.3, 0.00926088/step Wall: 41188.3, 0.00926088/step, 17.6767 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43128500 1823.9969 10532.6830 6906.7846 84.6446 -81519.0284 522.0615 0.0000 0.0000 24550.9743 -37097.8836 311.9970 -61648.8579 -36917.5808 310.6792 35.9265 38.3111 349871.8325 -7.3493 -6.7915 LDB: ============= START OF LOAD BALANCING ============== 41194.5 LDB: ============== END OF LOAD BALANCING =============== 41194.5 LDB: =============== DONE WITH MIGRATION ================ 41194.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41194.8 LDB: Largest compute 454 load 0.042588 is 12.9% of average load 0.329226 LDB: Average compute 0.011242 is 3.4% of average load 0.329226 LDB: TIME 41194.8 LOAD: AVG 0.329226 MAX 0.353403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41194.8 LOAD: AVG 0.329226 MAX 0.353403 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41194.9 LOAD: AVG 0.329226 MAX 0.346105 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41194.9 LDB: =============== DONE WITH MIGRATION ================ 41194.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43129000 -409.303 -28.6338 173.055 -28.6338 -104.256 -247.936 173.055 -247.936 -15.9393 GPRESSURE: 43129000 -396.857 -163.53 97.2723 -5.31441 -101.162 -204.277 404.166 -356.93 -1.9583 PRESSAVG: 43129000 -36.4114 32.1606 63.5539 32.1606 51.2868 -52.4056 63.5539 -52.4056 10.1084 GPRESSAVG: 43129000 -35.2054 31.7814 63.423 32.0771 50.6916 -52.9197 62.0233 -52.1683 11.5767 TIMING: 43129000 CPU: 41193, 0.00936763/step Wall: 41193, 0.00936763/step, 17.8792 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43129000 1992.2900 10547.0020 6908.6078 93.6273 -81400.0929 468.3638 0.0000 0.0000 24344.8887 -37045.3134 309.3780 -61390.2021 -36876.1242 310.6084 -176.4994 -166.6590 350347.6861 8.3279 9.0210 PRESSURE: 43129500 -34.1679 218.011 -50.1474 218.011 661.66 56.1809 -50.1474 56.1809 261.253 GPRESSURE: 43129500 4.78761 215.622 -121.128 153.324 581.157 108.071 -154.899 0.928668 317.649 PRESSAVG: 43129500 -75.2621 25.0101 24.7189 25.0101 60.5979 -24.2012 24.7189 -24.2012 -15.7251 GPRESSAVG: 43129500 -73.9886 25.0851 23.7834 26.1046 62.7167 -22.9995 24.6708 -22.9236 -15.4468 TIMING: 43129500 CPU: 41197.6, 0.00928459/step Wall: 41197.6, 0.00928459/step, 17.7194 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43129500 1903.9943 10493.7423 6876.6419 81.5646 -81376.1650 795.7202 0.0000 0.0000 24444.2896 -36780.2121 310.6412 -61224.5017 -36598.9095 311.0027 296.2484 301.1980 351003.8411 -10.1298 -8.9063 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 254.603 284.515 20.8817 284.515 370.463 -53.8528 20.8817 -53.8528 -566.613 GPRESSURE: 43130000 333.776 178.419 11.6783 369.379 390.938 -0.481333 19.43 -86.114 -566.18 PRESSAVG: 43130000 -34.3709 25.9189 33.0949 25.9189 21.3439 32.9671 33.0949 32.9671 -10.9781 GPRESSAVG: 43130000 -33.515 25.5164 32.4247 26.5164 20.7246 33.4324 32.7621 32.6993 -10.7501 TIMING: 43130000 CPU: 41202.2, 0.00924134/step Wall: 41202.2, 0.00924134/step, 17.6356 hours remaining, 3901.652344 MB of memory 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 1908.7034 10554.0172 6873.1021 100.2132 -81446.7359 682.0690 0.0000 0.0000 24331.7941 -36996.8370 309.2116 -61328.6311 -36825.3665 310.9041 19.4844 52.8448 349716.0477 -8.0017 -7.8468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43130000 PRESSURE: 43130500 -286.042 -110.002 137.296 -110.002 50.6254 -163.212 137.296 -163.212 -523.552 GPRESSURE: 43130500 -284.184 -97.4374 36.6507 61.2582 175.076 -192.354 136.404 -194.865 -524.377 PRESSAVG: 43130500 -30.4418 21.365 31.2956 21.365 52.1918 -17.4669 31.2956 -17.4669 14.0417 GPRESSAVG: 43130500 -30.7462 20.5094 29.8849 22.2101 53.1464 -18.3759 31.3928 -18.118 13.6845 TIMING: 43130500 CPU: 41206.9, 0.00927491/step Wall: 41206.9, 0.00927491/step, 17.6983 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43130500 1872.7396 10406.4866 6858.2168 91.3920 -81299.1525 576.3516 0.0000 0.0000 24304.4360 -37189.5299 308.8639 -61493.9659 -37006.2217 309.9679 -252.9894 -211.1615 350540.6755 11.9305 12.0283 LDB: ============= START OF LOAD BALANCING ============== 41209.3 LDB: ============== END OF LOAD BALANCING =============== 41209.3 LDB: =============== DONE WITH MIGRATION ================ 41209.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41209.7 LDB: Largest compute 732 load 0.041116 is 12.5% of average load 0.328921 LDB: Average compute 0.011233 is 3.4% of average load 0.328921 LDB: TIME 41209.7 LOAD: AVG 0.328921 MAX 0.358898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41209.7 LOAD: AVG 0.328921 MAX 0.358898 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41209.7 LOAD: AVG 0.328921 MAX 0.346803 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41209.7 LDB: =============== DONE WITH MIGRATION ================ 41209.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43131000 -168.336 258.322 -3.94802 258.322 185.365 231.114 -3.94802 231.114 0.0747841 GPRESSURE: 43131000 1.31304 235.546 -20.1036 230.281 187.824 102.701 -141.882 184.886 -134.566 PRESSAVG: 43131000 -22.8681 41.9613 21.8589 41.9613 13.9274 -40.3071 21.8589 -40.3071 8.49645 GPRESSAVG: 43131000 -24.4569 42.3633 23.4725 42.7413 12.85 -37.4573 20.4993 -42.0648 8.77765 TIMING: 43131000 CPU: 41211.5, 0.00927939/step Wall: 41211.5, 0.00927939/step, 17.7056 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43131000 1836.0911 10512.2574 6935.3087 85.4130 -81622.2012 672.5257 0.0000 0.0000 24506.5300 -37074.0753 311.4322 -61580.6053 -36892.4475 310.4665 5.7012 18.1905 349834.6363 -0.1481 -0.9431 PRESSURE: 43131500 236.322 -318.398 50.4815 -318.398 15.1025 -117.156 50.4815 -117.156 -335.035 GPRESSURE: 43131500 359.126 -187.947 56.0764 -303.501 12.0818 -101.78 78.4569 -124.756 -422.99 PRESSAVG: 43131500 -12.588 -44.1706 -19.9236 -44.1706 47.0679 -19.6518 -19.9236 -19.6518 -5.15827 GPRESSAVG: 43131500 -11.9956 -44.4352 -21.3015 -43.0277 46.9054 -22.0916 -19.455 -17.8941 -5.101 TIMING: 43131500 CPU: 41216.1, 0.00927617/step Wall: 41216.1, 0.00927617/step, 17.6982 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43131500 1861.3878 10381.3623 6928.3347 78.0214 -81761.1240 761.2636 0.0000 0.0000 24569.2687 -37181.4855 312.2295 -61750.7542 -37005.8618 310.1857 -27.8703 -17.2608 349690.6530 9.7739 9.9363 PRESSURE: 43132000 -333.537 254.894 -38.0994 254.894 -11.541 -118.822 -38.0994 -118.822 45.641 GPRESSURE: 43132000 -303.133 223.409 -185.305 395.136 67.7189 -176.269 82.8903 -29.2978 4.23111 PRESSAVG: 43132000 14.5762 -2.3245 -13.4671 -2.3245 -10.5224 37.3599 -13.4671 37.3599 -4.5792 GPRESSAVG: 43132000 12.2714 -2.05895 -14.0022 -1.5842 -10.8488 38.498 -11.2412 38.0382 -4.72357 TIMING: 43132000 CPU: 41220.7, 0.00919356/step Wall: 41220.7, 0.00919356/step, 17.5393 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43132000 1930.0050 10459.4667 6887.0831 96.5692 -81219.5010 340.2101 0.0000 0.0000 24526.3595 -36979.8072 311.6842 -61506.1668 -36802.0661 310.3081 -99.8122 -77.0610 349901.9236 -0.1752 -1.1003 LDB: ============= START OF LOAD BALANCING ============== 41224.1 LDB: ============== END OF LOAD BALANCING =============== 41224.1 LDB: =============== DONE WITH MIGRATION ================ 41224.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41224.5 LDB: Largest compute 3084 load 0.044396 is 13.5% of average load 0.328563 LDB: Average compute 0.011213 is 3.4% of average load 0.328563 LDB: TIME 41224.5 LOAD: AVG 0.328563 MAX 0.35382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41224.5 LOAD: AVG 0.328563 MAX 0.35382 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41224.5 LOAD: AVG 0.328563 MAX 0.345951 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41224.5 LDB: =============== DONE WITH MIGRATION ================ 41224.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43132500 26.8828 232.391 25.5988 232.391 23.5077 -265.17 25.5988 -265.17 -21.138 GPRESSURE: 43132500 80.603 378.925 -144.084 164.809 106.494 -259.693 26.7682 -201.881 -98.7898 PRESSAVG: 43132500 8.4606 11.8503 6.73857 11.8503 11.8297 25.1178 6.73857 25.1178 2.24962 GPRESSAVG: 43132500 9.55425 10.752 7.34202 11.3361 11.0364 25.685 7.6335 24.0244 2.11408 TIMING: 43132500 CPU: 41225.4, 0.00935955/step Wall: 41225.4, 0.00935955/step, 17.8546 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43132500 1907.2969 10409.9258 6847.8685 103.1692 -81485.0755 626.5071 0.0000 0.0000 24442.9774 -37147.3307 310.6245 -61590.3081 -36969.1947 311.2587 9.7508 29.4359 349392.7351 7.5133 7.5683 PRESSURE: 43133000 -521.135 -428.977 -46.1271 -428.977 -94.5038 -134.94 -46.1271 -134.94 468.845 GPRESSURE: 43133000 -456.815 -436.551 -40.3964 -277.574 -113.173 -116.208 -187.141 -99.1272 460.75 PRESSAVG: 43133000 -19.4114 -5.46947 91.9806 -5.46947 26.3062 10.1506 91.9806 10.1506 -9.94457 GPRESSAVG: 43133000 -18.283 -4.62919 91.7125 -6.80679 26.2774 9.36345 90.184 12.9451 -8.25367 TIMING: 43133000 CPU: 41230.1, 0.00929479/step Wall: 41230.1, 0.00929479/step, 17.7298 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43133000 1910.6098 10438.2587 6876.8429 94.0860 -81542.7388 749.7241 0.0000 0.0000 24319.9388 -37153.2784 309.0609 -61473.2172 -36975.8786 310.0848 -48.9314 -36.4124 351351.6764 -1.0166 -0.0864 PRESSURE: 43133500 762.542 517.611 188.417 517.611 -137.808 -181.809 188.417 -181.809 -264.9 GPRESSURE: 43133500 799.563 371.774 256.547 499.082 -235.433 -167.182 113.935 117.151 -177.439 PRESSAVG: 43133500 -27.1286 -8.34333 -35.3664 -8.34333 -22.332 -21.4321 -35.3664 -21.4321 -8.20124 GPRESSAVG: 43133500 -29.0356 -9.03736 -34.5478 -8.58544 -24.4041 -22.4906 -35.5617 -21.5349 -7.82634 TIMING: 43133500 CPU: 41234.7, 0.00921455/step Wall: 41234.7, 0.00921455/step, 17.5755 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43133500 1833.6854 10401.0731 6853.1040 91.6637 -81314.2260 644.7706 0.0000 0.0000 24276.2994 -37213.6298 308.5064 -61489.9291 -37041.9384 309.6300 119.9449 128.8970 351638.9938 -19.2206 -20.4220 LDB: ============= START OF LOAD BALANCING ============== 41239 LDB: ============== END OF LOAD BALANCING =============== 41239 LDB: =============== DONE WITH MIGRATION ================ 41239 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41239.3 LDB: Largest compute 3084 load 0.040959 is 12.4% of average load 0.329331 LDB: Average compute 0.011214 is 3.4% of average load 0.329331 LDB: TIME 41239.3 LOAD: AVG 0.329331 MAX 0.355528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41239.3 LOAD: AVG 0.329331 MAX 0.355528 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41239.4 LOAD: AVG 0.329331 MAX 0.347223 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41239.4 LDB: =============== DONE WITH MIGRATION ================ 41239.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43134000 257.817 -14.9443 -127.245 -14.9443 209.05 -260.797 -127.245 -260.797 137.362 GPRESSURE: 43134000 379.839 -4.49694 -129.851 71.1233 245.247 -146.902 -139.702 -152.911 33.2428 PRESSAVG: 43134000 -21.3211 -3.44019 23.6205 -3.44019 15.1867 38.0244 23.6205 38.0244 19.4436 GPRESSAVG: 43134000 -21.9323 -1.87561 24.2774 -5.72147 14.8639 38.4038 23.7398 35.9408 19.4739 TIMING: 43134000 CPU: 41239.3, 0.00928802/step Wall: 41239.3, 0.00928803/step, 17.7143 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43134000 1888.1800 10292.7066 6746.1479 85.8219 -81704.2559 890.2791 0.0000 0.0000 24581.8164 -37219.3040 312.3889 -61801.1204 -37032.4810 310.1044 201.4099 219.4429 350196.9781 4.4364 4.1352 PRESSURE: 43134500 -109.065 77.4783 115.749 77.4783 30.9204 -517.747 115.749 -517.747 -216.215 GPRESSURE: 43134500 -187.483 56.6691 93.5746 62.0624 55.4153 -622.647 -70.89 -257.098 -23.1771 PRESSAVG: 43134500 -49.6313 12.4763 -17.3284 12.4763 90.8172 41.2549 -17.3284 41.2549 9.81184 GPRESSAVG: 43134500 -49.6623 11.0904 -18.6556 12.3392 89.2812 41.9603 -16.9232 41.3992 9.93305 TIMING: 43134500 CPU: 41244, 0.0093405/step Wall: 41244, 0.00934049/step, 17.8131 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43134500 1915.6256 10413.6583 6884.1824 99.8559 -81305.2774 592.7166 0.0000 0.0000 24316.5626 -37082.6759 309.0180 -61399.2385 -36907.5310 310.2879 -98.1198 -51.7483 350302.9352 16.9992 16.5173 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 -53.1883 -204.584 -340.85 -204.584 574.339 -327.027 -340.85 -327.027 -490.825 GPRESSURE: 43135000 76.0355 -166.386 -344.883 -229.408 521.954 -197.725 3.4247 -293.749 -463.038 PRESSAVG: 43135000 -22.0147 -2.2688 21.5556 -2.2688 64.7341 -34.5599 21.5556 -34.5599 -13.2958 GPRESSAVG: 43135000 -24.9313 -2.5656 24.4718 -0.690724 64.394 -35.5886 21.0972 -34.3898 -12.7745 TIMING: 43135000 CPU: 41248.7, 0.00939513/step Wall: 41248.7, 0.00939513/step, 17.916 hours remaining, 3901.652344 MB of memory 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 1886.5506 10405.5619 6853.5970 90.5379 -81771.7589 743.8479 0.0000 0.0000 24376.9201 -37414.7436 309.7851 -61791.6637 -37230.8678 309.5053 10.1087 44.9837 351207.4696 9.8079 8.8961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43135000 LDB: ============= START OF LOAD BALANCING ============== 41254 LDB: ============== END OF LOAD BALANCING =============== 41254 LDB: =============== DONE WITH MIGRATION ================ 41254 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41254.3 LDB: Largest compute 454 load 0.042399 is 12.9% of average load 0.328546 LDB: Average compute 0.011256 is 3.4% of average load 0.328546 LDB: TIME 41254.3 LOAD: AVG 0.328546 MAX 0.353246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41254.3 LOAD: AVG 0.328546 MAX 0.353246 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41254.3 LOAD: AVG 0.328546 MAX 0.346385 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41254.3 LDB: =============== DONE WITH MIGRATION ================ 41254.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43135500 -142.679 -401.007 -33.2028 -401.007 296.44 -165.957 -33.2028 -165.957 276.712 GPRESSURE: 43135500 47.5987 -262.898 -58.0278 -501.964 258.872 88.6322 -124.308 8.97681 189.052 PRESSAVG: 43135500 -3.06925 14.9881 -51.7708 14.9881 42.5183 -11.9764 -51.7708 -11.9764 20.4989 GPRESSAVG: 43135500 -3.76063 12.0081 -53.8604 14.627 42.1771 -12.2753 -51.2968 -12.2474 20.6152 TIMING: 43135500 CPU: 41253.4, 0.00938394/step Wall: 41253.4, 0.00938394/step, 17.8933 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43135500 1954.2792 10501.1387 6846.1295 91.9378 -81850.0170 760.0344 0.0000 0.0000 24505.9103 -37190.5871 311.4243 -61696.4974 -37011.3162 309.3970 143.4909 165.1744 349329.5435 19.9827 19.6772 PRESSURE: 43136000 49.1309 36.3849 9.79354 36.3849 281.646 -152.899 9.79354 -152.899 935.828 GPRESSURE: 43136000 31.7275 21.3602 164.743 39.0181 323.842 -232.436 -216.049 -120.753 991.949 PRESSAVG: 43136000 2.83224 35.6893 1.27557 35.6893 0.664954 14.9899 1.27557 14.9899 8.71721 GPRESSAVG: 43136000 4.6479 35.5143 3.15258 37.0701 1.36994 13.792 -0.740837 16.5548 8.82241 TIMING: 43136000 CPU: 41258, 0.00924115/step Wall: 41258, 0.00924115/step, 17.6198 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43136000 1938.7632 10481.0882 6836.8483 93.6391 -82069.9779 992.7265 0.0000 0.0000 24418.5805 -37308.3321 310.3145 -61726.9126 -37135.0790 310.2257 422.2017 449.1728 349521.9441 4.0715 4.9467 PRESSURE: 43136500 -362.002 -79.8807 -39.0308 -79.8807 -230.932 -141.434 -39.0308 -141.434 -375.338 GPRESSURE: 43136500 -286.932 84.4026 156.894 34.7297 -153.34 -205.345 -4.36655 119.763 -385.656 PRESSAVG: 43136500 -6.5454 27.6165 38.8773 27.6165 -60.0968 -35.5136 38.8773 -35.5136 9.76505 GPRESSAVG: 43136500 -6.59112 27.1275 38.0817 29.2199 -61.8301 -33.5246 39.7533 -34.9096 9.7406 TIMING: 43136500 CPU: 41262.6, 0.00919226/step Wall: 41262.6, 0.00919225/step, 17.5253 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43136500 1942.6301 10431.8402 6831.0494 104.6199 -81647.3538 671.1762 0.0000 0.0000 24387.6825 -37278.3557 309.9218 -61666.0381 -37097.6895 310.1423 -322.7572 -275.3096 351056.5109 -18.9591 -19.5602 LDB: ============= START OF LOAD BALANCING ============== 41268.7 LDB: ============== END OF LOAD BALANCING =============== 41268.7 LDB: =============== DONE WITH MIGRATION ================ 41268.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41269.1 LDB: Largest compute 3084 load 0.044463 is 13.5% of average load 0.328714 LDB: Average compute 0.011264 is 3.4% of average load 0.328714 LDB: TIME 41269.1 LOAD: AVG 0.328714 MAX 0.358792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41269.1 LOAD: AVG 0.328714 MAX 0.358792 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41269.1 LOAD: AVG 0.328714 MAX 0.346315 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41269.1 LDB: =============== DONE WITH MIGRATION ================ 41269.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43137000 112.168 262.887 227.813 262.887 -8.17025 -29.1974 227.813 -29.1974 -281.481 GPRESSURE: 43137000 60.6306 264.144 434.721 153.964 -56.9711 -117.051 179.657 -31.9907 -103.634 PRESSAVG: 43137000 -26.1042 33.2936 -17.128 33.2936 41.5044 -33.1226 -17.128 -33.1226 21.9957 GPRESSAVG: 43137000 -27.7243 35.1307 -17.8149 33.0368 40.918 -34.1964 -18.5152 -33.8803 21.7404 TIMING: 43137000 CPU: 41267.2, 0.00928343/step Wall: 41267.2, 0.00928343/step, 17.6978 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43137000 1914.0033 10395.9195 6853.6726 76.0134 -81778.6294 792.6913 0.0000 0.0000 24308.1393 -37438.1900 308.9110 -61746.3293 -37259.1825 309.2740 -59.1610 -33.3250 350317.0052 12.4653 11.6447 PRESSURE: 43137500 -110.157 -365.019 269.845 -365.019 -416.188 -117.822 269.845 -117.822 -83.7096 GPRESSURE: 43137500 -61.1429 -411.346 167.29 -261.084 -431.828 -57.2299 439.284 -231.601 -11.7927 PRESSAVG: 43137500 -14.8902 0.121951 -3.92942 0.121951 9.71885 21.9123 -3.92942 21.9123 -14.2859 GPRESSAVG: 43137500 -16.6016 -2.01339 -3.50545 0.35198 11.103 21.5053 -0.879582 22.6918 -13.2633 TIMING: 43137500 CPU: 41271.8, 0.00922289/step Wall: 41271.8, 0.00922289/step, 17.5811 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43137500 1875.0862 10341.7113 6843.9092 95.5558 -81421.8535 526.6345 0.0000 0.0000 24220.2604 -37518.6961 307.7942 -61738.9566 -37340.4621 309.3986 -203.3513 -168.2545 349576.0985 -6.4857 -6.2539 PRESSURE: 43138000 -98.2983 -240.767 24.4859 -240.767 169.254 106.889 24.4859 106.889 -509.611 GPRESSURE: 43138000 -2.79426 -336.846 183.034 -198.796 41.4705 0.37436 18.5832 85.4692 -361.634 PRESSAVG: 43138000 12.5556 9.04005 -102.646 9.04005 -40.2977 -10.581 -102.646 -10.581 11.871 GPRESSAVG: 43138000 11.8029 9.14512 -100.947 7.16547 -40.1193 -11.6936 -104.23 -8.79625 13.0978 TIMING: 43138000 CPU: 41276.5, 0.00931875/step Wall: 41276.5, 0.00931875/step, 17.7626 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43138000 1875.4870 10357.3465 6867.4013 80.2556 -81710.3910 716.2107 0.0000 0.0000 24433.9214 -37379.7684 310.5095 -61813.6898 -37212.2845 308.5957 -146.2184 -107.6525 349883.7203 -5.2904 -5.0729 PRESSURE: 43138500 299.042 135.683 -91.7365 135.683 -489.477 116.041 -91.7365 116.041 -1144.16 GPRESSURE: 43138500 165.875 246.584 -63.497 4.30935 -440.507 -96.0196 -282.267 120.738 -994.823 PRESSAVG: 43138500 22.9892 -5.29933 -30.5196 -5.29933 -41.3018 11.718 -30.5196 11.718 -16.6265 GPRESSAVG: 43138500 21.7104 -6.8031 -30.6807 -4.30826 -40.3104 11.3999 -32.0808 10.7327 -16.0253 TIMING: 43138500 CPU: 41281.1, 0.00926662/step Wall: 41281.1, 0.00926662/step, 17.6619 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43138500 1940.9547 10302.6178 6827.7522 86.8214 -81548.2717 571.1935 0.0000 0.0000 24417.7603 -37401.1718 310.3041 -61818.9321 -37223.4905 308.8349 -444.8667 -423.1517 350500.9462 -11.6463 -11.5418 LDB: ============= START OF LOAD BALANCING ============== 41283.6 LDB: ============== END OF LOAD BALANCING =============== 41283.6 LDB: =============== DONE WITH MIGRATION ================ 41283.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41284 LDB: Largest compute 3084 load 0.050840 is 15.5% of average load 0.329008 LDB: Average compute 0.011242 is 3.4% of average load 0.329008 LDB: TIME 41284 LOAD: AVG 0.329008 MAX 0.357579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41284 LOAD: AVG 0.329008 MAX 0.357579 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41284 LOAD: AVG 0.329008 MAX 0.346756 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41284 LDB: =============== DONE WITH MIGRATION ================ 41284 Info: useSync: 1 useProxySync: 0 PRESSURE: 43139000 -527.002 -129.035 -158.919 -129.035 -703.232 30.0047 -158.919 30.0047 -515.944 GPRESSURE: 43139000 -410.732 -227.327 -207.446 -247.747 -686.003 -14.4419 -29.1697 25.8535 -540.349 PRESSAVG: 43139000 23.5408 17.3824 -39.0168 17.3824 9.71838 -46.8807 -39.0168 -46.8807 -5.62753 GPRESSAVG: 43139000 24.3145 18.2704 -38.5491 16.5316 10.4128 -47.0765 -38.1532 -47.0369 -6.44125 TIMING: 43139000 CPU: 41285.8, 0.00926385/step Wall: 41285.8, 0.00926385/step, 17.6554 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43139000 1963.3381 10459.1158 6881.3530 84.3641 -81710.4716 872.0863 0.0000 0.0000 24383.9757 -37066.2387 309.8747 -61450.2144 -36893.4723 309.8244 -582.0592 -545.6948 351946.9471 9.2106 9.4287 PRESSURE: 43139500 62.4752 -256.379 -281.33 -256.379 351.762 -83.5477 -281.33 -83.5477 -26.4957 GPRESSURE: 43139500 139.384 -246.033 -280.51 -232.904 407.015 -13.5753 -294.299 -150.747 -93.2897 PRESSAVG: 43139500 51.9726 -7.18515 -47.6477 -7.18515 -20.4405 -9.72585 -47.6477 -9.72585 -29.8169 GPRESSAVG: 43139500 50.0992 -8.02923 -47.4448 -5.91524 -19.0355 -9.19333 -50.2192 -9.92197 -30.0659 TIMING: 43139500 CPU: 41290.4, 0.00923354/step Wall: 41290.4, 0.00923354/step, 17.5963 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43139500 1877.2968 10625.5243 6895.7360 84.6875 -81868.2160 861.6266 0.0000 0.0000 24371.5968 -37151.7481 309.7174 -61523.3449 -36974.8339 310.0826 129.2472 151.0364 351115.8914 0.5717 0.3326 WRITING COORDINATES TO DCD FILE AT STEP 43140000 WRITING COORDINATES TO RESTART FILE AT STEP 43140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43140000 330.264 117.645 80.6417 117.645 -168.617 157.242 80.6417 157.242 -30.1165 GPRESSURE: 43140000 366.258 277.597 -208.508 246.128 -237.051 275.778 -78.1684 -14.083 1.37922 PRESSAVG: 43140000 -0.170114 -7.25293 -79.6649 -7.25293 -15.9636 -24.7753 -79.6649 -24.7753 30.2078 GPRESSAVG: 43140000 1.95963 -7.69023 -79.6052 -8.18753 -16.0738 -22.8942 -79.0072 -25.5541 30.2409 TIMING: 43140000 CPU: 41295, 0.00926355/step Wall: 41295, 0.00926354/step, 17.6522 hours remaining, 3901.652344 MB of memory 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 1935.0340 10413.5558 6889.4233 85.7407 -81746.8716 815.4422 0.0000 0.0000 24394.0160 -37213.6596 310.0023 -61607.6756 -37033.9880 310.4765 43.8435 43.5287 351345.9349 4.6914 5.3756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43140000 WRITING VELOCITIES TO RESTART FILE AT STEP 43140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 41298.4 LDB: ============== END OF LOAD BALANCING =============== 41298.4 LDB: =============== DONE WITH MIGRATION ================ 41298.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41298.8 LDB: Largest compute 3083 load 0.042063 is 12.8% of average load 0.327702 LDB: Average compute 0.011204 is 3.4% of average load 0.327702 LDB: TIME 41298.8 LOAD: AVG 0.327702 MAX 0.364084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41298.8 LOAD: AVG 0.327702 MAX 0.364084 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41298.8 LOAD: AVG 0.327702 MAX 0.345142 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41298.8 LDB: =============== DONE WITH MIGRATION ================ 41298.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43140500 71.772 200.686 -92.3466 200.686 277.242 -116.477 -92.3466 -116.477 -740.266 GPRESSURE: 43140500 137.622 202.287 -57.522 281.547 161.412 39.6156 -286.455 -45.2293 -669.662 PRESSAVG: 43140500 97.2035 -17.2586 -6.49167 -17.2586 -47.9452 -42.491 -6.49167 -42.491 -27.1567 GPRESSAVG: 43140500 99.2701 -16.7136 -5.36976 -16.7291 -48.4119 -43.2381 -6.96113 -41.4362 -28.7095 TIMING: 43140500 CPU: 41299.7, 0.00932603/step Wall: 41299.7, 0.00932603/step, 17.77 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43140500 1973.1328 10456.9283 6866.1627 97.7285 -81419.7353 593.5174 0.0000 0.0000 24482.3107 -36949.9548 311.1244 -61432.2655 -36772.2926 310.4832 -130.4174 -123.5425 351046.3727 7.3672 7.3829 PRESSURE: 43141000 523.561 -278.49 13.9225 -278.49 37.578 230.658 13.9225 230.658 547.982 GPRESSURE: 43141000 644.53 -342.61 -72.8711 -277.325 118.012 147.003 61.0183 324.663 418.214 PRESSAVG: 43141000 56.8709 1.06136 -9.87441 1.06136 13.8151 -46.2015 -9.87441 -46.2015 16.9958 GPRESSAVG: 43141000 57.199 -0.0457341 -9.31701 1.56615 16.4536 -45.9087 -8.89107 -46.5069 18.2681 TIMING: 43141000 CPU: 41304.3, 0.00929266/step Wall: 41304.3, 0.00929266/step, 17.7051 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43141000 1928.1858 10539.6980 6892.1523 88.2060 -81578.4038 813.2696 0.0000 0.0000 24443.9228 -36872.9694 310.6366 -61316.8922 -36699.2783 311.0453 369.7067 393.5853 349887.8230 29.2273 30.6402 PRESSURE: 43141500 -88.0272 -96.3517 -147.872 -96.3517 445.332 41.0607 -147.872 41.0607 592.208 GPRESSURE: 43141500 90.8781 81.6022 -247.154 -210.28 489.443 -12.6684 -173.241 128.149 465.505 PRESSAVG: 43141500 35.9828 -28.46 -29.7649 -28.46 10.0146 -11.641 -29.7649 -11.641 -23.5667 GPRESSAVG: 43141500 35.6964 -28.4347 -31.7797 -27.9303 11.1516 -10.4198 -29.3768 -11.0944 -23.6672 TIMING: 43141500 CPU: 41309, 0.00927476/step Wall: 41309, 0.00927476/step, 17.6697 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43141500 1856.0238 10343.2634 6859.1661 82.7678 -81522.5019 650.1733 0.0000 0.0000 24558.9166 -37172.1909 312.0979 -61731.1075 -36998.6027 310.2314 316.5043 348.6086 349676.6046 7.4769 7.7269 LDB: ============= START OF LOAD BALANCING ============== 41313.3 LDB: ============== END OF LOAD BALANCING =============== 41313.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41313.3 LDB: ============= START OF LOAD BALANCING ============== 41313.7 LDB: Largest compute 732 load 0.042410 is 12.9% of average load 0.329100 LDB: Average compute 0.011250 is 3.4% of average load 0.329100 LDB: TIME 41313.7 LOAD: AVG 0.3291 MAX 0.360451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41313.7 LOAD: AVG 0.3291 MAX 0.360451 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41313.7 LOAD: AVG 0.3291 MAX 0.346643 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41313.7 LDB: =============== DONE WITH MIGRATION ================ 41313.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43142000 -804.158 269.799 -286.916 269.799 -259.352 9.59794 -286.916 9.59794 -49.6021 GPRESSURE: 43142000 -682.837 171.831 -208.933 306.292 -222.164 -66.8954 -369.609 108.763 -157.156 PRESSAVG: 43142000 -42.6929 -36.0846 -33.1872 -36.0846 1.48522 -18.2696 -33.1872 -18.2696 29.6724 GPRESSAVG: 43142000 -42.838 -34.9414 -32.7921 -34.7087 3.03856 -18.0296 -34.3495 -16.8193 29.4789 TIMING: 43142000 CPU: 41313.6, 0.00934027/step Wall: 41313.6, 0.00934027/step, 17.7932 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43142000 1889.8078 10542.5494 6832.0317 75.0754 -81277.8632 541.1845 0.0000 0.0000 24280.6588 -37116.5556 308.5618 -61397.2145 -36942.2682 309.6583 -371.0373 -354.0523 351228.7114 -3.8451 -3.4402 PRESSURE: 43142500 -130.81 464.313 -243.953 464.313 108.406 -119.335 -243.953 -119.335 -315.429 GPRESSURE: 43142500 -103.993 480.298 -317.995 451.432 47.9009 -5.82396 -249.535 -105.164 -200.661 PRESSAVG: 43142500 -64.5257 -10.0679 -54.1721 -10.0679 20.2152 -37.4344 -54.1721 -37.4344 -4.94366 GPRESSAVG: 43142500 -64.9665 -9.99457 -53.4385 -10.0518 19.9714 -39.5887 -54.1199 -37.394 -4.15022 TIMING: 43142500 CPU: 41318.2, 0.00923481/step Wall: 41318.2, 0.00923481/step, 17.591 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43142500 1898.9101 10389.1452 6903.3035 87.8940 -80835.9863 319.6774 0.0000 0.0000 24246.5973 -36990.4589 308.1289 -61237.0561 -36814.8743 310.6253 -112.6110 -85.5843 351169.1408 -16.4181 -16.3818 PRESSURE: 43143000 -222.264 -507.498 -434.645 -507.498 246.309 -5.02263 -434.645 -5.02263 -151.096 GPRESSURE: 43143000 -152.407 -501.022 -436.883 -288.128 263.187 84.7555 -138.597 128.454 -223.904 PRESSAVG: 43143000 2.45448 1.54979 -45.8359 1.54979 7.90958 -44.6914 -45.8359 -44.6914 1.02895 GPRESSAVG: 43143000 3.6288 3.29683 -48.0979 1.54448 8.48806 -45.0443 -47.0266 -44.5415 0.0315517 TIMING: 43143000 CPU: 41322.8, 0.00920981/step Wall: 41322.8, 0.00920981/step, 17.5421 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43143000 1895.8724 10446.3894 6901.1630 95.9307 -81651.8702 878.2827 0.0000 0.0000 24447.9488 -36986.2832 310.6877 -61434.2320 -36805.1992 309.0950 -42.3503 -37.7083 350797.3790 3.7977 4.0495 LDB: ============= START OF LOAD BALANCING ============== 41328.1 LDB: ============== END OF LOAD BALANCING =============== 41328.1 LDB: =============== DONE WITH MIGRATION ================ 41328.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41328.5 LDB: Largest compute 798 load 0.043301 is 13.2% of average load 0.328176 LDB: Average compute 0.011189 is 3.4% of average load 0.328176 LDB: TIME 41328.5 LOAD: AVG 0.328176 MAX 0.359744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41328.5 LOAD: AVG 0.328176 MAX 0.359744 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41328.5 LOAD: AVG 0.328176 MAX 0.346025 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41328.5 LDB: =============== DONE WITH MIGRATION ================ 41328.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43143500 -341.799 -10.2658 -228.521 -10.2658 -216.085 250.682 -228.521 250.682 -592.234 GPRESSURE: 43143500 -306.12 70.1062 -229.322 18.5427 -328.122 329.471 -127.949 209.463 -445.101 PRESSAVG: 43143500 41.04 -70.841 -49.0471 -70.841 -68.945 -39.626 -49.0471 -39.626 4.45123 GPRESSAVG: 43143500 42.1559 -72.6929 -47.9982 -69.6459 -70.2148 -38.4299 -50.691 -41.4139 5.71013 TIMING: 43143500 CPU: 41327.5, 0.00928088/step Wall: 41327.5, 0.00928088/step, 17.6762 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43143500 1908.2109 10454.8638 6874.9157 99.0447 -81405.7498 536.7604 0.0000 0.0000 24337.8198 -37194.1344 309.2882 -61531.9542 -37005.0947 310.4136 -383.3728 -359.7813 350492.6623 -7.8179 -7.4496 PRESSURE: 43144000 57.1753 -124.177 -140.016 -124.177 199.397 198.232 -140.016 198.232 -573.311 GPRESSURE: 43144000 -7.81313 -96.166 -47.2858 -185.613 221.293 193.821 -126.652 332.098 -487.483 PRESSAVG: 43144000 -80.4157 10.3893 10.0931 10.3893 46.8311 14.6253 10.0931 14.6253 14.8432 GPRESSAVG: 43144000 -80.6872 11.4221 9.88063 11.737 46.8716 14.0996 11.1965 15.0723 14.2313 TIMING: 43144000 CPU: 41332.1, 0.00927369/step Wall: 41332.1, 0.00927369/step, 17.6612 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43144000 1945.0743 10355.9742 6839.0017 88.9601 -81410.4767 392.7248 0.0000 0.0000 24314.8013 -37473.9404 308.9957 -61788.7417 -37297.7995 308.6892 -105.5797 -91.3341 351476.9389 -6.2472 -6.5281 PRESSURE: 43144500 360.788 104.879 -57.884 104.879 12.2312 33.3082 -57.884 33.3082 -260.238 GPRESSURE: 43144500 431.933 34.5546 -48.4295 141.487 100.956 -43.0097 -338.721 -0.0810745 -324.014 PRESSAVG: 43144500 1.97264 -17.5106 -41.1913 -17.5106 8.46527 16.2249 -41.1913 16.2249 -0.814586 GPRESSAVG: 43144500 2.90216 -18.9965 -44.5331 -18.1624 8.67107 14.8601 -40.0808 15.3285 -2.57627 TIMING: 43144500 CPU: 41336.8, 0.00931708/step Wall: 41336.8, 0.00931709/step, 17.7426 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43144500 1948.1098 10518.4188 6864.1640 88.4181 -81659.9733 780.4330 0.0000 0.0000 24287.8530 -37172.5765 308.6532 -61460.4295 -37000.7760 309.0185 37.5940 69.6249 350718.0918 3.2078 2.9990 LDB: ============= START OF LOAD BALANCING ============== 41342.9 LDB: ============== END OF LOAD BALANCING =============== 41342.9 LDB: =============== DONE WITH MIGRATION ================ 41342.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41343.3 LDB: Largest compute 798 load 0.044203 is 13.5% of average load 0.327240 LDB: Average compute 0.011201 is 3.4% of average load 0.327240 LDB: TIME 41343.3 LOAD: AVG 0.32724 MAX 0.355937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41343.3 LOAD: AVG 0.32724 MAX 0.355937 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41343.3 LOAD: AVG 0.32724 MAX 0.344639 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41343.3 LDB: =============== DONE WITH MIGRATION ================ 41343.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43145000 WRITING COORDINATES TO RESTART FILE AT STEP 43145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43145000 -542.915 169.289 282.314 169.289 327.282 -279.155 282.314 -279.155 -397.294 GPRESSURE: 43145000 -452.95 256.236 50.2502 228.373 330.473 -381.612 274.114 -194.11 -395.367 PRESSAVG: 43145000 -25.3198 3.60508 -5.71988 3.60508 -8.61323 -28.144 -5.71988 -28.144 -26.9835 GPRESSAVG: 43145000 -24.5769 3.85192 -4.52824 3.63037 -9.86615 -26.7304 -7.98671 -27.1286 -25.2596 TIMING: 43145000 CPU: 41341.4, 0.00929211/step Wall: 41341.4, 0.00929211/step, 17.6937 hours remaining, 3901.652344 MB of memory 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 1911.0762 10450.1316 6806.1537 94.0985 -81519.3684 719.4170 0.0000 0.0000 24382.5743 -37155.9170 309.8569 -61538.4913 -36989.8629 309.7879 -204.3089 -172.6148 350819.5144 -20.3055 -19.9009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43145000 PRESSURE: 43145500 75.2637 506.876 182.573 506.876 515.465 -9.51718 182.573 -9.51718 108.019 GPRESSURE: 43145500 33.2809 294.556 35.2081 289.177 610.216 6.41903 325.13 50.0403 94.517 PRESSAVG: 43145500 -42.0007 34.5312 -14.1031 34.5312 88.5529 -31.2325 -14.1031 -31.2325 -22.2367 GPRESSAVG: 43145500 -44.2255 34.0844 -16.0829 35.8013 88.4963 -32.0758 -14.2951 -30.1815 -22.4811 TIMING: 43145500 CPU: 41346.1, 0.00926734/step Wall: 41346.1, 0.00926734/step, 17.6453 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43145500 1894.9490 10480.0351 6879.9995 85.6244 -81347.4630 546.3275 0.0000 0.0000 24410.9980 -37049.5295 310.2181 -61460.5275 -36872.0336 310.9161 232.9159 246.0046 349055.3199 8.1052 7.2633 PRESSURE: 43146000 50.0378 1.43193 -357.306 1.43193 -202.192 32.207 -357.306 32.207 -223.631 GPRESSURE: 43146000 -16.5981 -25.7965 -489.743 99.5916 -39.2432 -14.0239 -346.04 70.2364 -200.53 PRESSAVG: 43146000 -5.7648 -7.4916 -35.7781 -7.4916 -21.8783 -42.9209 -35.7781 -42.9209 5.87116 GPRESSAVG: 43146000 -5.25272 -8.68697 -34.4564 -8.44159 -22.3178 -43.3963 -38.3846 -43.2091 5.29867 TIMING: 43146000 CPU: 41350.7, 0.00926597/step Wall: 41350.7, 0.00926597/step, 17.6414 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43146000 1915.4549 10458.0623 6860.1800 88.1271 -81391.2299 520.5450 0.0000 0.0000 24660.7066 -36888.1540 313.3915 -61548.8606 -36711.3888 310.2921 -125.2619 -85.4570 350382.3323 -7.2573 -7.4239 PRESSURE: 43146500 -217.927 -62.2122 -508.925 -62.2122 105.479 -37.1266 -508.925 -37.1266 -318.843 GPRESSURE: 43146500 -175.181 -108.224 -621.816 -62.3146 93.7027 48.5191 -339.02 -71.347 -283.279 PRESSAVG: 43146500 -8.06179 -8.7279 -61.1942 -8.7279 -25.4865 -4.56145 -61.1942 -4.56145 -32.473 GPRESSAVG: 43146500 -8.56703 -5.13313 -62.1001 -9.46676 -26.5456 -4.91523 -59.9303 -2.87767 -31.762 TIMING: 43146500 CPU: 41355.3, 0.00928629/step Wall: 41355.3, 0.00928629/step, 17.6788 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43146500 1901.1604 10529.0294 6800.2012 90.5784 -81252.5152 478.4066 0.0000 0.0000 24496.7836 -36956.3556 311.3083 -61453.1392 -36785.6529 311.1075 -143.7637 -121.5860 351408.1439 -22.0071 -22.2915 LDB: ============= START OF LOAD BALANCING ============== 41357.8 LDB: ============== END OF LOAD BALANCING =============== 41357.8 LDB: =============== DONE WITH MIGRATION ================ 41357.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41358.2 LDB: Largest compute 3083 load 0.044096 is 13.4% of average load 0.329423 LDB: Average compute 0.011242 is 3.4% of average load 0.329423 LDB: TIME 41358.2 LOAD: AVG 0.329423 MAX 0.35174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41358.2 LOAD: AVG 0.329423 MAX 0.35174 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41358.2 LOAD: AVG 0.329423 MAX 0.34715 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41358.2 LDB: =============== DONE WITH MIGRATION ================ 41358.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43147000 104.734 125.051 -420.504 125.051 -413.782 -42.7211 -420.504 -42.7211 -401.318 GPRESSURE: 43147000 62.6506 247.081 -411.766 89.139 -449.768 -173.363 -237.738 -68.3168 -318.904 PRESSAVG: 43147000 25.1834 14.8311 -54.314 14.8311 -38.1257 9.6657 -54.314 9.6657 2.7876 GPRESSAVG: 43147000 25.5688 14.7156 -55.3051 12.3685 -37.8292 7.45996 -54.7002 9.65615 2.85262 TIMING: 43147000 CPU: 41360, 0.009269/step Wall: 41360, 0.009269/step, 17.6446 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43147000 1899.0839 10346.7134 6891.7661 84.4113 -81422.4045 544.5960 0.0000 0.0000 24273.9954 -37381.8384 308.4771 -61655.8338 -37210.6076 310.5460 -236.7886 -235.3402 350149.0063 -3.3849 -3.1359 PRESSURE: 43147500 49.2302 -75.834 466.205 -75.834 544.868 -78.0777 466.205 -78.0777 283.033 GPRESSURE: 43147500 147.606 -128.084 412.974 -182.178 484.407 47.2724 214.452 -82.9245 242.969 PRESSAVG: 43147500 73.8478 -4.89674 -34.4091 -4.89674 -27.8407 -26.1071 -34.4091 -26.1071 -18.1236 GPRESSAVG: 43147500 74.0375 -3.69142 -33.7604 -3.37766 -28.7235 -25.0092 -35.0143 -26.1198 -17.6055 TIMING: 43147500 CPU: 41364.6, 0.00928339/step Wall: 41364.6, 0.00928339/step, 17.6707 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43147500 1916.6873 10470.9048 6789.7567 84.3687 -81292.3292 590.0906 0.0000 0.0000 24237.0173 -37203.5038 308.0072 -61440.5211 -37034.9092 309.0371 292.3771 291.6603 350236.9966 9.2945 9.2362 PRESSURE: 43148000 -103.779 -55.7392 -99.5351 -55.7392 -585.837 0.379885 -99.5351 0.379885 -148.904 GPRESSURE: 43148000 -320.513 -22.7825 -53.4737 -95.7713 -424.108 -138.58 -32.9929 150.501 1.59126 PRESSAVG: 43148000 -26.0581 29.6023 10.7908 29.6023 -19.5944 -6.98183 10.7908 -6.98183 -15.5284 GPRESSAVG: 43148000 -27.789 29.9926 11.759 29.0983 -18.5065 -7.84169 12.8194 -7.35458 -15.4989 TIMING: 43148000 CPU: 41369.3, 0.00927057/step Wall: 41369.3, 0.00927057/step, 17.645 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43148000 1858.5598 10548.0063 6838.6017 86.6239 -81094.1865 304.2480 0.0000 0.0000 24445.7234 -37012.4234 310.6594 -61458.1468 -36832.6992 310.6328 -279.5065 -247.6766 350502.0725 -20.3936 -20.5981 LDB: ============= START OF LOAD BALANCING ============== 41372.6 LDB: ============== END OF LOAD BALANCING =============== 41372.6 LDB: =============== DONE WITH MIGRATION ================ 41372.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41373 LDB: Largest compute 3083 load 0.043468 is 13.2% of average load 0.330389 LDB: Average compute 0.011274 is 3.4% of average load 0.330389 LDB: TIME 41373 LOAD: AVG 0.330389 MAX 0.350933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41373 LOAD: AVG 0.330389 MAX 0.350933 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41373 LOAD: AVG 0.330389 MAX 0.348305 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41373 LDB: =============== DONE WITH MIGRATION ================ 41373 Info: useSync: 1 useProxySync: 0 PRESSURE: 43148500 120.528 56.7608 -193.639 56.7608 354.55 -198.117 -193.639 -198.117 213.785 GPRESSURE: 43148500 225.436 33.8187 -92.1291 120.22 254.75 -180.666 25.7445 -270.615 309.379 PRESSAVG: 43148500 -40.9973 -3.31365 48.7967 -3.31365 2.79589 -48.7965 48.7967 -48.7965 -3.25447 GPRESSAVG: 43148500 -41.2763 -3.87075 47.8148 -2.86365 3.31662 -48.8294 50.6756 -47.495 -4.43533 TIMING: 43148500 CPU: 41373.9, 0.00930485/step Wall: 41373.9, 0.00930485/step, 17.7089 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43148500 1890.8221 10396.8497 6869.2252 72.7088 -81555.6108 635.5005 0.0000 0.0000 24526.6884 -37163.8162 311.6883 -61690.5046 -36977.7719 310.6146 229.6211 263.1885 348544.6525 -13.8186 -14.1317 PRESSURE: 43149000 112.506 -260.917 128.136 -260.917 3.55971 88.3979 128.136 88.3979 -210.479 GPRESSURE: 43149000 184.294 -267.54 -3.86928 -122.925 36.663 136.054 204.452 -28.1132 -235.505 PRESSAVG: 43149000 -52.1913 45.4058 -22.1049 45.4058 48.3765 -51.9045 -22.1049 -51.9045 27.9601 GPRESSAVG: 43149000 -51.1853 47.0433 -24.5397 43.8169 49.3479 -51.8113 -20.7621 -53.6879 28.0151 TIMING: 43149000 CPU: 41378.5, 0.00928816/step Wall: 41378.5, 0.00928816/step, 17.6759 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43149000 1905.9714 10488.2825 6878.3769 82.8054 -81653.0628 768.3592 0.0000 0.0000 24290.7760 -37238.4915 308.6903 -61529.2675 -37059.1025 310.2229 -31.4712 -4.8494 349284.3201 8.0484 8.7259 PRESSURE: 43149500 -624.038 -139.86 -230.404 -139.86 -351.045 -324.52 -230.404 -324.52 275.843 GPRESSURE: 43149500 -518.208 -109.059 -222.104 -193.167 -310.746 -392.528 -188.367 -305.484 213.254 PRESSAVG: 43149500 -1.02632 21.4707 -44.8291 21.4707 5.32425 23.1657 -44.8291 23.1657 -25.321 GPRESSAVG: 43149500 0.187661 22.9298 -43.7542 19.932 5.69631 22.1254 -45.4594 22.7982 -24.0704 TIMING: 43149500 CPU: 41383.2, 0.00934728/step Wall: 41383.2, 0.00934728/step, 17.7871 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43149500 1892.9998 10472.3272 6860.3826 78.1025 -81305.5920 412.6967 0.0000 0.0000 24439.2068 -37149.8764 310.5766 -61589.0832 -36964.8115 309.6983 -233.0800 -205.2335 349874.7687 -7.0077 -6.0621 LDB: ============= START OF LOAD BALANCING ============== 41387.6 LDB: ============== END OF LOAD BALANCING =============== 41387.6 LDB: =============== DONE WITH MIGRATION ================ 41387.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41387.9 LDB: Largest compute 3083 load 0.044337 is 13.5% of average load 0.329495 LDB: Average compute 0.011238 is 3.4% of average load 0.329495 LDB: TIME 41387.9 LOAD: AVG 0.329495 MAX 0.356049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41387.9 LOAD: AVG 0.329495 MAX 0.356049 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41387.9 LOAD: AVG 0.329495 MAX 0.34741 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41387.9 LDB: =============== DONE WITH MIGRATION ================ 41387.9 Info: useSync: 1 useProxySync: 0 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 -202.872 164.337 138.334 164.337 567.48 68.8964 138.334 68.8964 -109.969 GPRESSURE: 43150000 -145.84 312.95 7.00776 210.065 450.767 -26.1767 278.502 74.2817 -1.38534 PRESSAVG: 43150000 -3.61595 21.2825 35.8662 21.2825 16.5594 6.30799 35.8662 6.30799 10.6046 GPRESSAVG: 43150000 -4.41925 20.7334 37.4684 23.7844 17.1022 7.09659 35.7227 6.82025 10.3669 TIMING: 43150000 CPU: 41387.9, 0.00937334/step Wall: 41387.9, 0.00937334/step, 17.8354 hours remaining, 3901.652344 MB of memory 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 1969.5999 10377.1445 6811.2860 87.3036 -81712.4439 781.1702 0.0000 0.0000 24380.8547 -37305.0849 309.8351 -61685.9396 -37126.4863 310.5148 84.8797 101.1805 349236.5969 7.8494 7.6833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43150000 PRESSURE: 43150500 -124.368 172.627 121.986 172.627 0.621805 92.597 121.986 92.597 -333.427 GPRESSURE: 43150500 -162.43 20.2414 -31.0521 56.9144 -23.5294 133.218 15.2976 61.2824 -211.908 PRESSAVG: 43150500 -0.780766 10.0361 -27.1904 10.0361 20.7961 -40.0449 -27.1904 -40.0449 -39.5084 GPRESSAVG: 43150500 -0.682838 11.0309 -27.5939 10.6409 20.2004 -41.4447 -25.1703 -41.1399 -39.8542 TIMING: 43150500 CPU: 41392.5, 0.00928199/step Wall: 41392.5, 0.00928199/step, 17.6603 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43150500 1886.6831 10543.4249 6840.1735 98.9809 -81438.7951 500.9768 0.0000 0.0000 24385.7817 -37182.7742 309.8977 -61568.5559 -37007.6111 309.8819 -152.3911 -132.6223 349993.4128 -6.4977 -6.7789 PRESSURE: 43151000 79.3276 -174.246 -253.955 -174.246 131.482 -117.443 -253.955 -117.443 484.586 GPRESSURE: 43151000 162.226 0.988801 -88.494 -255.644 -26.29 -199.232 -255.464 -134.737 565.563 PRESSAVG: 43151000 -26.5246 67.2877 -43.9935 67.2877 40.5641 9.81985 -43.9935 9.81985 37.2635 GPRESSAVG: 43151000 -29.4127 68.5941 -45.2514 65.1628 39.7364 8.93771 -43.7807 10.3503 36.8383 TIMING: 43151000 CPU: 41397.2, 0.00922839/step Wall: 41397.2, 0.00922839/step, 17.557 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43151000 1916.0696 10537.4169 6843.3694 109.2155 -81974.0423 969.6447 0.0000 0.0000 24366.6276 -37231.6986 309.6543 -61598.3262 -37049.9871 310.2233 231.7984 233.8330 349777.6360 17.1010 15.7207 LDB: ============= START OF LOAD BALANCING ============== 41402.4 LDB: ============== END OF LOAD BALANCING =============== 41402.4 LDB: =============== DONE WITH MIGRATION ================ 41402.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41402.8 LDB: Largest compute 3084 load 0.042011 is 12.8% of average load 0.328567 LDB: Average compute 0.011219 is 3.4% of average load 0.328567 LDB: TIME 41402.8 LOAD: AVG 0.328567 MAX 0.356841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41402.8 LOAD: AVG 0.328567 MAX 0.356841 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41402.8 LOAD: AVG 0.328567 MAX 0.34551 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41402.8 LDB: =============== DONE WITH MIGRATION ================ 41402.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43151500 -308.572 -18.3871 -159.796 -18.3871 -466.562 27.652 -159.796 27.652 -259.545 GPRESSURE: 43151500 -282.487 -88.9997 -72.9911 29.9733 -368.172 46.8006 -65.1201 70.3125 -330.438 PRESSAVG: 43151500 -62.3296 21.0268 -13.0721 21.0268 40.4984 60.5526 -13.0721 60.5526 -21.1654 GPRESSAVG: 43151500 -62.1958 21.399 -12.7718 22.1789 39.716 60.3842 -13.8412 58.0339 -20.2599 TIMING: 43151500 CPU: 41401.8, 0.00930309/step Wall: 41401.8, 0.00930309/step, 17.6978 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43151500 1932.3966 10368.0942 6860.1015 93.5202 -81608.8370 609.8169 0.0000 0.0000 24334.8901 -37410.0174 309.2510 -61744.9075 -37232.8533 310.1471 -344.8929 -327.0324 349719.2858 -14.3322 -14.2466 PRESSURE: 43152000 -103.819 -158.872 84.0033 -158.872 306.42 154.08 84.0033 154.08 -439.442 GPRESSURE: 43152000 -130.913 -290.034 57.0668 -37.065 374.621 95.3762 161.86 210.425 -466.866 PRESSAVG: 43152000 -71.4832 46.841 3.03931 46.841 -32.9723 -25.3543 3.03931 -25.3543 -25.9303 GPRESSAVG: 43152000 -71.0496 46.6751 5.21709 46.5601 -33.4793 -25.8203 3.14197 -23.0842 -26.6117 TIMING: 43152000 CPU: 41406.4, 0.00925945/step Wall: 41406.4, 0.00925945/step, 17.6135 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43152000 1921.3154 10283.1844 6843.0062 85.3875 -81440.6501 550.0278 0.0000 0.0000 24528.2163 -37229.5124 311.7078 -61757.7288 -37039.8251 308.8919 -78.9472 -74.3858 349196.4993 -43.4619 -43.7135 PRESSURE: 43152500 -382.096 -356.163 -331.957 -356.163 -44.6397 78.8873 -331.957 78.8873 172.028 GPRESSURE: 43152500 -308.301 -127.092 -356.943 -373.269 -53.2386 68.4382 -410.337 218.535 129.361 PRESSAVG: 43152500 -57.887 32.7627 -45.9106 32.7627 31.7821 -0.390137 -45.9106 -0.390137 6.56632 GPRESSAVG: 43152500 -60.9616 31.8628 -48.3073 32.6878 32.2805 -0.104225 -45.8396 -0.85306 7.3392 TIMING: 43152500 CPU: 41411.1, 0.00925633/step Wall: 41411.1, 0.00925633/step, 17.6063 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43152500 1911.2368 10477.3803 6807.1429 103.6003 -81534.5680 678.3334 0.0000 0.0000 24319.9124 -37236.9618 309.0606 -61556.8742 -37068.0971 309.9571 -84.9027 -77.3927 350386.8798 -6.5129 -7.1140 LDB: ============= START OF LOAD BALANCING ============== 41417.2 LDB: ============== END OF LOAD BALANCING =============== 41417.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41417.2 LDB: ============= START OF LOAD BALANCING ============== 41417.6 LDB: Largest compute 3084 load 0.048410 is 14.7% of average load 0.328994 LDB: Average compute 0.011238 is 3.4% of average load 0.328994 LDB: TIME 41417.6 LOAD: AVG 0.328994 MAX 0.354791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41417.6 LOAD: AVG 0.328994 MAX 0.354791 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41417.6 LOAD: AVG 0.328994 MAX 0.346792 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41417.6 LDB: =============== DONE WITH MIGRATION ================ 41417.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43153000 -65.8457 30.2509 -214.286 30.2509 467.512 -2.77796 -214.286 -2.77796 118.002 GPRESSURE: 43153000 -90.0236 139.268 -112.792 -37.7452 572.35 80.6158 -114.449 -88.0298 98.8456 PRESSAVG: 43153000 -18.7931 46.352 6.48115 46.352 16.3879 -32.9028 6.48115 -32.9028 22.971 GPRESSAVG: 43153000 -17.9633 46.8818 5.98938 45.1491 16.0139 -33.0559 7.12702 -30.3898 22.4108 TIMING: 43153000 CPU: 41415.7, 0.00923382/step Wall: 41415.7, 0.00923382/step, 17.5622 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43153000 1883.5688 10572.5924 6833.5716 87.5869 -81623.8037 597.2805 0.0000 0.0000 24279.7046 -37369.4989 308.5496 -61649.2035 -37201.8301 310.1332 173.2228 193.7241 350166.7644 6.8553 6.8205 PRESSURE: 43153500 -251.32 -27.6603 -151.209 -27.6603 31.117 232.198 -151.209 232.198 173.52 GPRESSURE: 43153500 -234.393 -50.2653 -161.432 -72.6364 107.067 257.221 -121.893 209.403 162.701 PRESSAVG: 43153500 -4.89604 52.6631 -18.3419 52.6631 62.898 -16.6698 -18.3419 -16.6698 -4.16273 GPRESSAVG: 43153500 -4.29931 53.0167 -20.7992 55.0139 63.7813 -16.7168 -19.6609 -18.0357 -4.00253 TIMING: 43153500 CPU: 41420.3, 0.00924299/step Wall: 41420.3, 0.00924299/step, 17.5784 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43153500 1839.8299 10309.3412 6795.8682 86.7978 -81680.2370 738.5407 0.0000 0.0000 24331.6672 -37578.1919 309.2100 -61909.8591 -37392.8535 308.1455 -15.5609 11.7916 349078.8631 17.9464 18.4932 PRESSURE: 43154000 -461.033 -175.16 -89.3433 -175.16 -277.514 -430.936 -89.3433 -430.936 -128.764 GPRESSURE: 43154000 -447.049 -339.291 -123.456 -245.038 -236.848 -375.979 -176.795 -311.159 -34.4439 PRESSAVG: 43154000 -66.0147 39.5419 -2.40648 39.5419 58.8118 -12.6206 -2.40648 -12.6206 -10.4405 GPRESSAVG: 43154000 -66.2539 42.815 -1.52473 39.2804 59.1538 -9.44426 -0.137853 -11.8491 -11.5525 TIMING: 43154000 CPU: 41424.9, 0.00926453/step Wall: 41424.9, 0.00926453/step, 17.618 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43154000 1861.3121 10483.8232 6851.6376 97.9201 -81345.2870 459.3252 0.0000 0.0000 24050.4860 -37540.7829 305.6367 -61591.2689 -37367.4784 308.1278 -289.1038 -239.4470 349448.2535 -5.8811 -6.2175 PRESSURE: 43154500 -48.4927 231.06 -210.208 231.06 109.059 -208.463 -210.208 -208.463 678.685 GPRESSURE: 43154500 -103.224 573.249 -244.83 76.3716 229.483 -215.61 -314.22 -214.515 648.121 PRESSAVG: 43154500 -35.6629 11.3853 -19.0156 11.3853 36.0729 -10.6794 -19.0156 -10.6794 7.74827 GPRESSAVG: 43154500 -35.248 12.2763 -19.6812 10.0301 37.3973 -12.1904 -22.2696 -12.4253 7.31997 TIMING: 43154500 CPU: 41429.6, 0.0092519/step Wall: 41429.6, 0.0092519/step, 17.5927 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43154500 1903.7672 10399.3519 6789.3748 91.5481 -81434.3400 650.2796 0.0000 0.0000 24336.1307 -37263.8876 309.2667 -61600.0184 -37082.4365 309.0855 246.4173 258.1268 348853.6800 2.7194 3.1564 LDB: ============= START OF LOAD BALANCING ============== 41432 LDB: ============== END OF LOAD BALANCING =============== 41432 LDB: =============== DONE WITH MIGRATION ================ 41432 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41432.4 LDB: Largest compute 3084 load 0.043797 is 13.3% of average load 0.329407 LDB: Average compute 0.011269 is 3.4% of average load 0.329407 LDB: TIME 41432.4 LOAD: AVG 0.329407 MAX 0.356447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41432.4 LOAD: AVG 0.329407 MAX 0.356447 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41432.4 LOAD: AVG 0.329407 MAX 0.346517 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41432.4 LDB: =============== DONE WITH MIGRATION ================ 41432.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43155000 37.4684 -61.939 -67.3638 -61.939 422.843 319.684 -67.3638 319.684 20.3466 GPRESSURE: 43155000 71.2045 -152.968 106.331 -41.1542 507.174 192.782 -28.435 101.454 -10.2671 PRESSAVG: 43155000 -37.8831 36.0749 -78.1792 36.0749 -5.02112 -53.636 -78.1792 -53.636 -17.2017 GPRESSAVG: 43155000 -38.3882 34.2238 -76.903 36.3912 -5.02734 -53.5255 -76.7408 -52.4423 -15.5164 TIMING: 43155000 CPU: 41434.2, 0.00930153/step Wall: 41434.2, 0.00930153/step, 17.6858 hours remaining, 3901.652344 MB of memory 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 1936.8461 10291.8050 6844.5728 84.0208 -81644.8309 763.0509 0.0000 0.0000 24439.2589 -37285.2763 310.5773 -61724.5352 -37111.7561 309.9642 160.2194 189.3705 349100.6184 -20.0353 -19.6440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43155000 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: 43155500 -71.7576 138.929 -166.762 138.929 109.448 -255.035 -166.762 -255.035 522.909 GPRESSURE: 43155500 79.5709 -18.9916 -83.5154 224.214 76.6882 -63.8972 -122.661 -204.603 474.293 PRESSAVG: 43155500 -19.5044 -6.25735 -25.0408 -6.25735 -17.8607 -13.5324 -25.0408 -13.5324 -18.716 GPRESSAVG: 43155500 -19.2169 -5.28418 -25.2157 -5.79891 -19.7637 -13.1919 -24.5893 -14.2916 -17.4916 TIMING: 43155500 CPU: 41438.9, 0.0092769/step Wall: 41438.9, 0.0092769/step, 17.6377 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43155500 1938.6846 10396.5314 6887.1803 87.2116 -81603.6418 754.5864 0.0000 0.0000 24365.0966 -37174.3509 309.6348 -61539.4475 -37008.4652 309.2616 186.8664 210.1841 350935.6909 -18.6937 -18.8241 PRESSURE: 43156000 -20.5407 -30.0572 99.2189 -30.0572 -146.722 354.783 99.2189 354.783 -18.794 GPRESSURE: 43156000 -73.2576 -44.5984 17.9823 -62.4264 -256.64 384.444 200.423 144.999 136.479 PRESSAVG: 43156000 -42.6076 -3.42015 10.9803 -3.42015 32.043 -26.659 10.9803 -26.659 8.72427 GPRESSAVG: 43156000 -42.8293 -3.7423 9.31235 -4.9783 32.9492 -26.1604 11.4213 -28.5964 10.2881 TIMING: 43156000 CPU: 41443.5, 0.00932455/step Wall: 41443.5, 0.00932455/step, 17.727 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43156000 1860.6380 10326.4070 6845.9051 89.2709 -81337.6737 701.3959 0.0000 0.0000 24188.4697 -37325.5870 307.3902 -61514.0567 -37144.9504 309.4479 -62.0188 -64.4726 350042.4552 -0.6134 0.1360 LDB: ============= START OF LOAD BALANCING ============== 41446.9 LDB: ============== END OF LOAD BALANCING =============== 41446.9 LDB: =============== DONE WITH MIGRATION ================ 41446.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41447.3 LDB: Largest compute 3084 load 0.045647 is 13.9% of average load 0.327566 LDB: Average compute 0.011203 is 3.4% of average load 0.327566 LDB: TIME 41447.3 LOAD: AVG 0.327566 MAX 0.350453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41447.3 LOAD: AVG 0.327566 MAX 0.350453 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41447.3 LOAD: AVG 0.327566 MAX 0.344357 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41447.3 LDB: =============== DONE WITH MIGRATION ================ 41447.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43156500 593.651 -168.615 107.567 -168.615 478.937 -144.588 107.567 -144.588 129.689 GPRESSURE: 43156500 630.001 61.0504 121.925 -263.948 297.768 -125.757 94.4837 13.624 331.005 PRESSAVG: 43156500 -8.63865 -4.55148 5.85501 -4.55148 -8.48498 26.9568 5.85501 26.9568 -22.5846 GPRESSAVG: 43156500 -10.1743 -2.46631 5.56299 -2.82783 -7.90277 26.6844 5.26313 27.4697 -24.7029 TIMING: 43156500 CPU: 41448.2, 0.00928126/step Wall: 41448.2, 0.00928126/step, 17.6434 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43156500 1883.0850 10373.6319 6880.4265 84.4904 -81629.5441 778.0733 0.0000 0.0000 24472.8017 -37157.0353 311.0035 -61629.8370 -36972.5355 309.0473 400.7593 419.5913 349649.1417 -13.2361 -14.2600 PRESSURE: 43157000 677.044 116.626 362.492 116.626 270.854 105.997 362.492 105.997 120.114 GPRESSURE: 43157000 612.162 -112.645 273.252 31.3879 306.342 5.52185 225.345 116.593 183.862 PRESSAVG: 43157000 -62.5608 66.4829 22.3255 66.4829 42.3845 65.62 22.3255 65.62 -6.64778 GPRESSAVG: 43157000 -60.7943 63.7014 20.8468 67.7246 42.2116 65.8588 23.586 66.6891 -4.52206 TIMING: 43157000 CPU: 41452.8, 0.00934141/step Wall: 41452.8, 0.00934142/step, 17.7565 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43157000 1852.7384 10490.3068 6886.0797 93.5759 -81548.7208 635.0695 0.0000 0.0000 24305.0711 -37285.8795 308.8720 -61590.9505 -37117.4203 309.0430 356.0043 367.4552 348370.8149 -8.9414 -7.7016 PRESSURE: 43157500 -152.899 203.909 -67.5183 203.909 -269.569 161.572 -67.5183 161.572 154.64 GPRESSURE: 43157500 -122.805 21.8988 -142.29 339.474 -298.79 89.5748 -105.918 159.75 224.935 PRESSAVG: 43157500 18.404 46.1883 -36.5641 46.1883 40.8458 3.44655 -36.5641 3.44655 16.2381 GPRESSAVG: 43157500 16.8066 47.9295 -36.1586 44.2094 39.1133 6.20908 -36.4804 3.83094 17.5088 TIMING: 43157500 CPU: 41457.5, 0.00937845/step Wall: 41457.5, 0.00937845/step, 17.8256 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43157500 1922.2698 10426.0290 6811.5336 101.9085 -81410.4129 631.9323 0.0000 0.0000 24371.3688 -37145.3710 309.7145 -61516.7399 -36971.5188 309.0649 -89.2762 -65.5534 350093.1432 25.1627 24.4762 LDB: ============= START OF LOAD BALANCING ============== 41461.8 LDB: ============== END OF LOAD BALANCING =============== 41461.8 LDB: =============== DONE WITH MIGRATION ================ 41461.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41462.2 LDB: Largest compute 3084 load 0.042193 is 12.8% of average load 0.330576 LDB: Average compute 0.011264 is 3.4% of average load 0.330576 LDB: TIME 41462.2 LOAD: AVG 0.330576 MAX 0.359056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41462.2 LOAD: AVG 0.330576 MAX 0.359056 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41462.2 LOAD: AVG 0.330576 MAX 0.348519 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41462.2 LDB: =============== DONE WITH MIGRATION ================ 41462.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43158000 47.1273 -16.686 -129.851 -16.686 123.228 -55.073 -129.851 -55.073 -337.367 GPRESSURE: 43158000 212.609 -93.9509 -84.7667 113.248 61.2131 11.9733 -341.124 -209.161 -360.85 PRESSAVG: 43158000 -54.1893 43.7698 -13.104 43.7698 37.0725 -56.6955 -13.104 -56.6955 -12.6034 GPRESSAVG: 43158000 -52.0495 41.9191 -11.6375 43.8769 36.2555 -57.1238 -15.8818 -56.6063 -14.0598 TIMING: 43158000 CPU: 41462.2, 0.00929005/step Wall: 41462.2, 0.00929005/step, 17.6562 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43158000 1889.6643 10470.3114 6938.2185 88.8867 -81338.9109 589.7412 0.0000 0.0000 24457.5309 -36904.5579 310.8095 -61362.0888 -36720.3231 310.0197 -55.6704 -29.0092 348573.0056 -9.9067 -9.9513 PRESSURE: 43158500 277.417 211.817 -132.304 211.817 42.5241 -91.7061 -132.304 -91.7061 181.262 GPRESSURE: 43158500 266.606 143.05 -157.427 145.632 164.377 -5.79891 16.1935 -195.249 71.7552 PRESSAVG: 43158500 -32.5164 92.2444 -52.4001 92.2444 48.832 8.0367 -52.4001 8.0367 -11.0743 GPRESSAVG: 43158500 -31.694 92.9019 -53.1641 91.6784 51.3226 9.73791 -49.4893 6.73263 -12.6783 TIMING: 43158500 CPU: 41466.8, 0.00923326/step Wall: 41466.8, 0.00923326/step, 17.547 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43158500 1958.0113 10428.9731 6854.5884 84.4224 -81221.6848 636.4544 0.0000 0.0000 24268.4883 -36990.7470 308.4071 -61259.2353 -36804.3692 310.9266 167.0678 167.5794 350398.9911 1.7471 2.3168 PRESSURE: 43159000 -9.42788 0.682489 128.703 0.682489 406.932 376.962 128.703 376.962 245.223 GPRESSURE: 43159000 129.624 -23.1918 8.61849 140.256 277.706 454.482 119.72 103.529 352.05 PRESSAVG: 43159000 -7.22756 44.3468 -34.4104 44.3468 -37.4576 21.8192 -34.4104 21.8192 21.174 GPRESSAVG: 43159000 -7.7834 43.2125 -34.7141 45.0955 -40.0567 21.4472 -36.1705 22.7726 21.9927 TIMING: 43159000 CPU: 41471.4, 0.00926166/step Wall: 41471.4, 0.00926166/step, 17.5997 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43159000 1928.3146 10413.0617 6863.9884 88.4863 -81430.2287 593.3053 0.0000 0.0000 24389.7082 -37153.3641 309.9476 -61543.0723 -36988.3237 310.6141 214.2423 253.1266 350367.5898 -7.8370 -8.6158 LDB: ============= START OF LOAD BALANCING ============== 41476.7 LDB: ============== END OF LOAD BALANCING =============== 41476.7 LDB: =============== DONE WITH MIGRATION ================ 41476.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41477.1 LDB: Largest compute 3084 load 0.042997 is 13.1% of average load 0.327870 LDB: Average compute 0.011201 is 3.4% of average load 0.327870 LDB: TIME 41477.1 LOAD: AVG 0.32787 MAX 0.359712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41477.1 LOAD: AVG 0.32787 MAX 0.359712 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41477.1 LOAD: AVG 0.32787 MAX 0.345627 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41477.1 LDB: =============== DONE WITH MIGRATION ================ 41477.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43159500 -789.374 295.974 -316.675 295.974 -108.302 -560.038 -316.675 -560.038 317.879 GPRESSURE: 43159500 -802.137 277.645 -283.41 313.335 -105.185 -576.208 -428.707 -632.826 371.259 PRESSAVG: 43159500 6.83241 34.0302 -4.29229 34.0302 -2.6784 -14.1024 -4.29229 -14.1024 -14.3736 GPRESSAVG: 43159500 5.60781 33.5136 -3.84756 34.1603 -1.36628 -15.9055 -3.73358 -10.9844 -11.8448 TIMING: 43159500 CPU: 41476.1, 0.00933838/step Wall: 41476.1, 0.00933838/step, 17.7442 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43159500 1899.7932 10537.2989 6869.5772 84.1205 -81305.5041 359.6839 0.0000 0.0000 24458.6235 -37096.4069 310.8234 -61555.0303 -36918.3989 309.9843 -193.2654 -178.6877 350196.7353 -3.4065 -2.5344 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 -242.438 328.278 -250.881 328.278 -38.249 -685.146 -250.881 -685.146 -106.009 GPRESSURE: 43160000 -178.429 513.411 -331.201 333.933 -139.235 -668.015 -337.069 -572.57 -27.6964 PRESSAVG: 43160000 15.3824 104.129 -24.6154 104.129 23.0016 -46.7191 -24.6154 -46.7191 -7.88399 GPRESSAVG: 43160000 14.4853 104.013 -26.1758 104.748 22.9532 -45.8868 -23.6999 -49.8467 -8.50601 TIMING: 43160000 CPU: 41480.7, 0.00922608/step Wall: 41480.7, 0.00922608/step, 17.5296 hours remaining, 3901.652344 MB of memory 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 1889.2908 10344.4387 6871.6700 93.4796 -81376.3482 496.1585 0.0000 0.0000 24381.6366 -37299.6740 309.8450 -61681.3106 -37114.7184 309.2162 -128.8987 -115.1204 350225.6844 10.1667 9.6442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43160000 PRESSURE: 43160500 -262.522 -81.8495 73.8097 -81.8495 78.656 188.744 73.8097 188.744 -231.778 GPRESSURE: 43160500 -386.729 -175.818 102.259 -7.62934 170.078 223.725 -144.343 325.242 -191.637 PRESSAVG: 43160500 -23.8707 16.4149 -26.1093 16.4149 -26.2666 29.5541 -26.1093 29.5541 -12.5241 GPRESSAVG: 43160500 -23.2689 17.2881 -23.3172 14.1367 -26.7486 29.5641 -25.483 31.0277 -13.7268 TIMING: 43160500 CPU: 41485.3, 0.00922481/step Wall: 41485.3, 0.00922481/step, 17.5259 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43160500 1869.5284 10545.0443 6817.9999 96.8476 -81385.4639 635.9142 0.0000 0.0000 24265.1640 -37154.9656 308.3649 -61420.1296 -36981.5501 309.5355 -138.5479 -136.0960 351512.6668 -20.8872 -21.2481 LDB: ============= START OF LOAD BALANCING ============== 41491.5 LDB: ============== END OF LOAD BALANCING =============== 41491.5 LDB: =============== DONE WITH MIGRATION ================ 41491.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41491.8 LDB: Largest compute 3084 load 0.044480 is 13.5% of average load 0.330524 LDB: Average compute 0.011277 is 3.4% of average load 0.330524 LDB: TIME 41491.8 LOAD: AVG 0.330524 MAX 0.353353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41491.8 LOAD: AVG 0.330524 MAX 0.353353 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41491.8 LOAD: AVG 0.330524 MAX 0.34803 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41491.8 LDB: =============== DONE WITH MIGRATION ================ 41491.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43161000 389.427 96.1735 25.0221 96.1735 154.927 -59.113 25.0221 -59.113 -115.729 GPRESSURE: 43161000 430.746 -43.5632 -82.3499 142.418 224.74 -118.915 79.2144 -26.5656 -198.837 PRESSAVG: 43161000 -40.6886 4.74975 -17.6545 4.74975 57.7447 12.5963 -17.6545 12.5963 -25.2459 GPRESSAVG: 43161000 -42.5223 5.61186 -18.6195 5.48996 57.7482 11.5778 -19.8429 10.5364 -25.6132 TIMING: 43161000 CPU: 41489.9, 0.00924569/step Wall: 41489.9, 0.00924569/step, 17.5642 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43161000 1886.3954 10524.7574 6859.2337 99.2723 -81329.1677 545.0215 0.0000 0.0000 24412.2447 -37002.2427 310.2340 -61414.4873 -36824.4006 310.1285 142.8749 152.2164 349198.2598 -2.7299 -3.4624 PRESSURE: 43161500 -165.436 229.125 168.107 229.125 91.8519 127.697 168.107 127.697 -167.201 GPRESSURE: 43161500 -138.348 154.109 87.6535 6.10352 69.1328 168.918 120.989 165.355 -167.865 PRESSAVG: 43161500 -24.5391 53.6017 -38.2415 53.6017 -37.3827 92.5068 -38.2415 92.5068 25.0025 GPRESSAVG: 43161500 -24.4345 51.0784 -36.7886 53.3848 -39.2275 91.579 -35.1311 92.2889 26.9662 TIMING: 43161500 CPU: 41494.6, 0.00925006/step Wall: 41494.6, 0.00925006/step, 17.5713 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43161500 1921.6303 10447.2864 6865.9696 95.2560 -81326.3881 546.3569 0.0000 0.0000 24219.2845 -37230.6045 307.7818 -61449.8891 -37054.8737 310.2406 -80.2616 -79.0269 350948.0412 -12.3064 -12.2319 PRESSURE: 43162000 -227.8 130.932 -55.2162 130.932 240.175 -76.1779 -55.2162 -76.1779 225.468 GPRESSURE: 43162000 -226.024 63.3072 -20.9153 226.246 308.563 19.4117 85.3361 -74.7571 194.029 PRESSAVG: 43162000 -81.6667 22.3051 -25.665 22.3051 66.4599 15.2847 -25.665 15.2847 -17.8356 GPRESSAVG: 43162000 -83.3366 21.5376 -26.0125 21.397 69.2314 16.8258 -24.8267 14.481 -17.2589 TIMING: 43162000 CPU: 41499.2, 0.00925515/step Wall: 41499.2, 0.00925515/step, 17.5797 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43162000 1891.7699 10523.4608 6862.7437 73.9505 -81372.7196 606.1899 0.0000 0.0000 24683.7922 -36730.8127 313.6848 -61414.6048 -36554.6381 310.5401 79.2811 92.1894 350635.2044 -11.0141 -10.4547 PRESSURE: 43162500 -254.266 -19.9482 -199.387 -19.9482 -11.8865 339.327 -199.387 339.327 -19.1531 GPRESSURE: 43162500 -425.679 96.6528 -204.576 -73.5371 128.898 317.206 -136.795 235.861 43.1165 PRESSAVG: 43162500 -19.7697 35.3021 -48.8513 35.3021 2.13034 74.5523 -48.8513 74.5523 -9.31814 GPRESSAVG: 43162500 -19.4913 38.1472 -48.4056 36.5638 1.79109 74.4911 -49.7064 76.904 -7.73194 TIMING: 43162500 CPU: 41503.8, 0.00921031/step Wall: 41503.8, 0.00921031/step, 17.4932 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43162500 1922.8241 10345.5936 6928.7579 88.2078 -81471.0741 510.4721 0.0000 0.0000 24588.7163 -37086.5024 312.4766 -61675.2187 -36909.6498 311.0759 -95.1018 -84.5546 349920.2445 -8.9858 -8.4774 LDB: ============= START OF LOAD BALANCING ============== 41506.3 LDB: ============== END OF LOAD BALANCING =============== 41506.3 LDB: =============== DONE WITH MIGRATION ================ 41506.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41506.6 LDB: Largest compute 3084 load 0.044166 is 13.4% of average load 0.328805 LDB: Average compute 0.011236 is 3.4% of average load 0.328805 LDB: TIME 41506.6 LOAD: AVG 0.328805 MAX 0.352728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41506.6 LOAD: AVG 0.328805 MAX 0.352728 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41506.6 LOAD: AVG 0.328805 MAX 0.346427 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41506.6 LDB: =============== DONE WITH MIGRATION ================ 41506.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43163000 -244.748 -8.96965 4.83299 -8.96965 -4.9745 -143.483 4.83299 -143.483 -392.527 GPRESSURE: 43163000 -283.892 173.104 -42.5486 54.7416 114.247 107.879 -58.3687 -64.0028 -411.038 PRESSAVG: 43163000 -53.0017 26.1425 -21.9018 26.1425 90.9081 52.0897 -21.9018 52.0897 -29.0635 GPRESSAVG: 43163000 -53.3732 25.6281 -21.0045 26.6603 91.0867 48.8949 -23.04 53.3443 -28.7808 TIMING: 43163000 CPU: 41508.4, 0.00926884/step Wall: 41508.4, 0.00926884/step, 17.6031 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43163000 1912.6581 10382.2439 6892.1277 100.3348 -81480.7977 708.2954 0.0000 0.0000 24301.4226 -37183.7154 308.8256 -61485.1379 -36999.8857 310.4091 -214.0834 -193.5610 351941.1139 2.9476 2.9776 PRESSURE: 43163500 238.674 156.108 293.062 156.108 320.171 173.699 293.062 173.699 526.093 GPRESSURE: 43163500 256.375 253.665 365.414 199.236 314.736 153.446 322.045 160.805 637.723 PRESSAVG: 43163500 -56.5272 87.8477 8.05014 87.8477 18.5405 -6.55344 8.05014 -6.55344 -7.32866 GPRESSAVG: 43163500 -57.2747 84.8111 8.19119 87.9037 19.8638 -4.92113 9.23834 -6.98295 -7.01924 TIMING: 43163500 CPU: 41513, 0.00921903/step Wall: 41513, 0.00921903/step, 17.5072 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43163500 1905.6053 10374.7374 6859.8353 97.1371 -81384.6199 491.4935 0.0000 0.0000 24369.1090 -37286.7022 309.6858 -61655.8111 -37114.4877 309.3030 361.6459 402.9445 349959.2260 -15.1051 -14.8100 PRESSURE: 43164000 -428.778 327.509 29.0471 327.509 -717.212 -57.2595 29.0471 -57.2595 198.884 GPRESSURE: 43164000 -502.909 253.252 -24.4755 181.849 -613.525 -46.2792 -90.2762 150.506 162.714 PRESSAVG: 43164000 -59.1154 25.4911 1.23517 25.4911 -13.4366 52.226 1.23517 52.226 28.1559 GPRESSAVG: 43164000 -58.5844 27.1755 1.34168 25.2571 -13.1287 51.6878 1.40182 53.1631 26.0908 TIMING: 43164000 CPU: 41517.7, 0.00927997/step Wall: 41517.7, 0.00927997/step, 17.6216 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43164000 1899.5124 10350.8947 6848.5277 90.1392 -81566.0945 586.8673 0.0000 0.0000 24384.9768 -37405.1764 309.8875 -61790.1532 -37229.7619 308.8977 -315.7020 -317.9066 350028.6533 -14.7987 -15.2074 LDB: ============= START OF LOAD BALANCING ============== 41521.1 LDB: ============== END OF LOAD BALANCING =============== 41521.1 LDB: =============== DONE WITH MIGRATION ================ 41521.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41521.4 LDB: Largest compute 3084 load 0.042114 is 12.8% of average load 0.328389 LDB: Average compute 0.011224 is 3.4% of average load 0.328389 LDB: TIME 41521.4 LOAD: AVG 0.328389 MAX 0.352616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41521.4 LOAD: AVG 0.328389 MAX 0.352616 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41521.4 LOAD: AVG 0.328389 MAX 0.346241 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41521.4 LDB: =============== DONE WITH MIGRATION ================ 41521.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43164500 361.653 -55.8605 -355.536 -55.8605 102.167 172.885 -355.536 172.885 698.838 GPRESSURE: 43164500 378.398 -25.91 -344.643 -136.252 220.044 282.832 -467.49 444.411 578.618 PRESSAVG: 43164500 -51.9481 25.9379 -70.3928 25.9379 51.7801 11.2945 -70.3928 11.2945 17.227 GPRESSAVG: 43164500 -52.7508 25.5921 -69.5901 26.7937 50.4565 12.5704 -70.8172 11.5444 18.4379 TIMING: 43164500 CPU: 41522.3, 0.00924506/step Wall: 41522.3, 0.00924506/step, 17.5541 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43164500 1915.8891 10345.7368 6806.8593 81.4435 -81791.8523 838.5392 0.0000 0.0000 24498.7779 -37304.6065 311.3337 -61803.3844 -37116.6456 309.4045 387.5524 392.3534 349537.3310 5.6863 5.3812 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 704.903 -57.3968 44.654 -57.3968 495.825 -326.331 44.654 -326.331 131.913 GPRESSURE: 43165000 830.75 -68.9786 135.369 -93.0888 424.999 -352.959 -103.762 -477.92 140.947 PRESSAVG: 43165000 -67.7076 36.3149 -30.1773 36.3149 30.9843 54.4018 -30.1773 54.4018 -11.6917 GPRESSAVG: 43165000 -66.9796 34.6986 -29.3306 35.8564 29.3702 53.3688 -31.7824 52.5657 -12.2452 TIMING: 43165000 CPU: 41526.9, 0.00924965/step Wall: 41526.9, 0.00924965/step, 17.5615 hours remaining, 3901.652344 MB of memory 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 1893.0058 10452.1490 6829.5075 96.4902 -81825.9496 923.0914 0.0000 0.0000 24401.8014 -37229.9044 310.1013 -61631.7057 -37052.7227 308.9382 444.2137 465.5655 350277.6726 -16.1383 -16.6182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43165000 PRESSURE: 43165500 -186.177 -30.1524 -473.051 -30.1524 -255.515 -207.614 -473.051 -207.614 156.133 GPRESSURE: 43165500 -224.551 -66.9252 -196.613 74.7697 -257.149 -142.923 -517.289 -123.906 262.213 PRESSAVG: 43165500 -50.2131 67.9554 -55.2311 67.9554 38.0284 56.2704 -55.2311 56.2704 22.4324 GPRESSAVG: 43165500 -50.2722 65.9954 -55.412 67.387 37.4788 55.5077 -53.0719 57.562 21.2687 TIMING: 43165500 CPU: 41531.5, 0.00924405/step Wall: 41531.5, 0.00924405/step, 17.5496 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43165500 1923.0506 10465.2606 6839.0897 88.2365 -81533.8022 760.2540 0.0000 0.0000 24360.2202 -37097.6906 309.5728 -61457.9108 -36924.5025 309.8186 -95.1867 -73.1622 351153.3985 3.4159 2.8251 LDB: ============= START OF LOAD BALANCING ============== 41535.9 LDB: ============== END OF LOAD BALANCING =============== 41535.9 LDB: =============== DONE WITH MIGRATION ================ 41535.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41536.2 LDB: Largest compute 3083 load 0.044953 is 13.7% of average load 0.328626 LDB: Average compute 0.011222 is 3.4% of average load 0.328626 LDB: TIME 41536.2 LOAD: AVG 0.328626 MAX 0.354239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41536.2 LOAD: AVG 0.328626 MAX 0.354239 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41536.2 LOAD: AVG 0.328626 MAX 0.346002 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41536.2 LDB: =============== DONE WITH MIGRATION ================ 41536.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43166000 -252.148 68.6607 372.111 68.6607 -149.23 -233.45 372.111 -233.45 399.293 GPRESSURE: 43166000 -217.359 153.413 342.228 183.131 -169.393 -237.551 514.098 -150.566 401.801 PRESSAVG: 43166000 -31.7464 5.90806 31.4022 5.90806 28.2052 -5.17525 31.4022 -5.17525 -20.5815 GPRESSAVG: 43166000 -32.0016 5.44596 31.888 8.33647 27.6392 -3.1804 32.0744 -6.21641 -20.7368 TIMING: 43166000 CPU: 41536.2, 0.0093031/step Wall: 41536.2, 0.0093031/step, 17.6604 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43166000 1914.6570 10173.1492 6787.0441 87.0537 -81543.9102 713.8730 0.0000 0.0000 24310.5890 -37557.5443 308.9421 -61868.1333 -37376.0874 308.3086 -0.6952 5.0163 349815.4427 -8.0409 -8.3664 PRESSURE: 43166500 296.577 -6.74763 385.885 -6.74763 310.407 -50.5872 385.885 -50.5872 548.324 GPRESSURE: 43166500 171.197 5.31715 345.449 93.8886 366.91 51.2667 332.764 12.2437 662.549 PRESSAVG: 43166500 -63.486 -27.6607 -88.0286 -27.6607 1.83849 -2.73754 -88.0286 -2.73754 14.4873 GPRESSAVG: 43166500 -63.3092 -26.4556 -88.6603 -28.9537 1.5824 -1.93989 -87.9843 -4.11764 16.3811 TIMING: 43166500 CPU: 41540.8, 0.00928621/step Wall: 41540.8, 0.00928622/step, 17.627 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43166500 1874.9297 10452.2312 6795.9287 98.0853 -81635.0830 716.1057 0.0000 0.0000 24386.9308 -37310.8716 309.9123 -61697.8024 -37124.9745 308.6937 385.1027 400.2188 350472.2701 -15.7201 -15.1152 PRESSURE: 43167000 -159.31 32.2141 371.422 32.2141 2.25122 520.203 371.422 520.203 -357.568 GPRESSURE: 43167000 -244.77 -127.846 272.666 -99.2776 140.42 318.061 408.117 224.947 -424.816 PRESSAVG: 43167000 -28.4324 -12.2153 -34.5981 -12.2153 28.9381 24.6973 -34.5981 24.6973 28.3578 GPRESSAVG: 43167000 -26.8637 -13.6524 -35.327 -11.0093 28.41 24.1143 -35.2292 24.3971 28.7168 TIMING: 43167000 CPU: 41545.4, 0.0092134/step Wall: 41545.4, 0.0092134/step, 17.4876 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43167000 1947.4746 10572.1055 6853.4612 92.3773 -81587.2240 721.8074 0.0000 0.0000 24210.0501 -37189.9480 307.6645 -61399.9980 -37018.9302 310.6082 -171.5422 -176.3887 350610.0230 9.6212 10.0877 LDB: ============= START OF LOAD BALANCING ============== 41550.7 LDB: ============== END OF LOAD BALANCING =============== 41550.7 LDB: =============== DONE WITH MIGRATION ================ 41550.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41551 LDB: Largest compute 3084 load 0.043499 is 13.2% of average load 0.328687 LDB: Average compute 0.011228 is 3.4% of average load 0.328687 LDB: TIME 41551 LOAD: AVG 0.328687 MAX 0.355363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41551 LOAD: AVG 0.328687 MAX 0.355363 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41551 LOAD: AVG 0.328687 MAX 0.346397 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41551 LDB: =============== DONE WITH MIGRATION ================ 41551 Info: useSync: 1 useProxySync: 0 PRESSURE: 43167500 484.85 215.757 271.252 215.757 698.475 -119.346 271.252 -119.346 157.267 GPRESSURE: 43167500 523.155 67.7404 164.346 175.74 760.397 -222.64 349.585 -48.5877 170.213 PRESSAVG: 43167500 12.5127 16.3112 -30.2897 16.3112 -9.05929 25.625 -30.2897 25.625 12.6808 GPRESSAVG: 43167500 12.1544 17.2878 -30.0992 17.5177 -7.83704 27.6622 -31.2644 26.2926 13.2282 TIMING: 43167500 CPU: 41550.1, 0.00923263/step Wall: 41550.1, 0.00923263/step, 17.5228 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43167500 1866.7600 10444.6567 6826.8962 90.9970 -81978.2181 944.9088 0.0000 0.0000 24605.6177 -37198.3816 312.6914 -61803.9993 -37035.6956 310.2719 446.8641 484.5885 349633.6652 5.3781 5.8485 PRESSURE: 43168000 112.256 432.348 135.883 432.348 -843.564 -319.59 135.883 -319.59 -735.82 GPRESSURE: 43168000 34.9775 473.641 140.653 511.248 -691.988 -293.166 137.824 -223.841 -775.352 PRESSAVG: 43168000 1.13192 34.6626 42.8925 34.6626 -15.1258 -24.098 42.8925 -24.098 25.8048 GPRESSAVG: 43168000 1.25927 35.9691 43.303 36.2008 -14.8629 -22.6609 43.5115 -24.2054 25.8609 TIMING: 43168000 CPU: 41554.7, 0.00927972/step Wall: 41554.7, 0.00927971/step, 17.6108 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43168000 2010.8183 10597.3475 6825.2089 91.5183 -81343.6587 461.6013 0.0000 0.0000 24181.8924 -37175.2721 307.3066 -61357.1645 -36994.3167 309.6644 -489.0428 -477.4544 349650.8527 3.9370 4.0857 PRESSURE: 43168500 2.63885 397.999 88.3785 397.999 196.908 16.6937 88.3785 16.6937 -103.589 GPRESSURE: 43168500 121.614 402.166 167.243 304.082 190.943 -13.8662 29.7188 3.37833 -136.383 PRESSAVG: 43168500 -18.1974 38.5593 22.8298 38.5593 20.7033 70.6776 22.8298 70.6776 -13.5441 GPRESSAVG: 43168500 -17.7138 38.133 26.3379 39.1878 21.2767 70.3901 23.3392 70.6086 -11.9754 TIMING: 43168500 CPU: 41559.3, 0.00924389/step Wall: 41559.3, 0.00924389/step, 17.5416 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43168500 1904.7293 10396.0650 6855.6341 88.8807 -81643.8538 606.6752 0.0000 0.0000 24260.8223 -37531.0473 308.3097 -61791.8695 -37351.8311 309.2171 31.9858 58.7247 349552.3678 -3.6794 -2.8042 LDB: ============= START OF LOAD BALANCING ============== 41565.5 LDB: ============== END OF LOAD BALANCING =============== 41565.5 LDB: =============== DONE WITH MIGRATION ================ 41565.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41565.9 LDB: Largest compute 3083 load 0.043188 is 13.1% of average load 0.330227 LDB: Average compute 0.011267 is 3.4% of average load 0.330227 LDB: TIME 41565.9 LOAD: AVG 0.330227 MAX 0.354301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41565.9 LOAD: AVG 0.330227 MAX 0.354301 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41565.9 LOAD: AVG 0.330227 MAX 0.347623 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41565.9 LDB: =============== DONE WITH MIGRATION ================ 41565.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43169000 -38.3278 59.4881 248.109 59.4881 148.111 -190.497 248.109 -190.497 -248.563 GPRESSURE: 43169000 -189.335 -25.4023 239.637 177.376 275.212 -275.549 311.816 -42.8263 -173.395 PRESSAVG: 43169000 -84.8769 24.0708 -17.3291 24.0708 68.5738 14.5263 -17.3291 14.5263 -11.0341 GPRESSAVG: 43169000 -85.0948 23.0625 -18.7125 24.7583 67.7916 13.8261 -15.579 15.3057 -10.491 TIMING: 43169000 CPU: 41564, 0.00930906/step Wall: 41564, 0.00930906/step, 17.6639 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43169000 1916.8075 10402.4412 6822.2541 98.8591 -81382.2315 596.2333 0.0000 0.0000 24344.7457 -37200.8906 309.3762 -61545.6363 -37028.6820 309.3625 -46.2600 -29.1727 349276.1289 -9.1124 -9.2647 PRESSURE: 43169500 -237.186 203.589 -376.76 203.589 211.888 85.331 -376.76 85.331 330.82 GPRESSURE: 43169500 -73.5294 148.002 -350.187 53.0293 213.062 53.5117 -444.045 22.4069 284.709 PRESSAVG: 43169500 -71.8662 37.3647 -7.3712 37.3647 41.0476 -16.5457 -7.3712 -16.5457 -2.59016 GPRESSAVG: 43169500 -72.1569 38.7827 -7.22921 35.7885 41.1144 -15.3698 -7.07428 -18.5554 -2.15169 TIMING: 43169500 CPU: 41568.6, 0.00921651/step Wall: 41568.6, 0.00921651/step, 17.4871 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43169500 1881.1642 10257.6854 6821.7961 93.8226 -81111.9107 530.5064 0.0000 0.0000 24382.9820 -37143.9541 309.8621 -61526.9361 -36973.0927 309.1660 101.8407 141.4142 351328.8847 -11.1363 -11.0647 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 491.23 21.1139 -76.1646 21.1139 -441.824 -98.5032 -76.1646 -98.5032 174.829 GPRESSURE: 43170000 258.916 68.7158 -131.042 14.389 -274.087 -282.766 -25.6661 -70.9212 286.28 PRESSAVG: 43170000 -49.3478 82.7305 -60.8376 82.7305 67.5143 -8.10078 -60.8376 -8.10078 -19.5371 GPRESSAVG: 43170000 -48.3084 83.3544 -60.1019 83.796 68.0836 -8.57452 -64.0719 -9.55444 -17.615 TIMING: 43170000 CPU: 41573.2, 0.00929029/step Wall: 41573.2, 0.00929029/step, 17.6257 hours remaining, 3901.652344 MB of memory 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 1880.5838 10337.6340 6826.1911 90.1285 -81585.0291 786.7911 0.0000 0.0000 24381.4948 -37282.2058 309.8432 -61663.7006 -37113.1658 309.6631 74.7449 90.3699 349858.3328 -0.4569 0.7201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43170000 PRESSURE: 43170500 65.4917 -38.5004 -12.9094 -38.5004 169.135 182.773 -12.9094 182.773 751.903 GPRESSURE: 43170500 209.488 -76.2762 -70.937 75.388 211.216 -105.591 7.82239 133.481 585.621 PRESSAVG: 43170500 -49.6633 34.1214 -6.52092 34.1214 91.4275 -60.1049 -6.52092 -60.1049 5.69936 GPRESSAVG: 43170500 -49.1147 32.802 -8.46878 34.7149 91.0704 -60.2585 -4.73897 -60.4829 5.33493 TIMING: 43170500 CPU: 41577.9, 0.00930592/step Wall: 41577.9, 0.00930592/step, 17.6541 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43170500 1879.8919 10534.2291 6873.6130 79.3128 -81439.1348 725.7022 0.0000 0.0000 24189.8992 -37156.4867 307.4084 -61346.3858 -36990.1524 309.6332 328.8431 335.4417 350003.9774 15.8212 15.7636 LDB: ============= START OF LOAD BALANCING ============== 41580.3 LDB: ============== END OF LOAD BALANCING =============== 41580.3 LDB: =============== DONE WITH MIGRATION ================ 41580.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41580.7 LDB: Largest compute 3083 load 0.042037 is 12.7% of average load 0.330180 LDB: Average compute 0.011248 is 3.4% of average load 0.330180 LDB: TIME 41580.7 LOAD: AVG 0.33018 MAX 0.354417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41580.7 LOAD: AVG 0.33018 MAX 0.354417 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41580.7 LOAD: AVG 0.33018 MAX 0.348008 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41580.7 LDB: =============== DONE WITH MIGRATION ================ 41580.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43171000 -60.2864 207.383 162.727 207.383 256.459 54.0898 162.727 54.0898 -84.5717 GPRESSURE: 43171000 -40.4994 226.409 86.3048 341.404 243.221 112.873 266.165 15.1193 -94.6688 PRESSAVG: 43171000 -37.7468 32.5314 6.47765 32.5314 20.491 -4.40545 6.47765 -4.40545 27.4386 GPRESSAVG: 43171000 -37.8967 32.8293 7.67801 34.6692 19.4221 -5.34564 4.33254 -4.5747 28.0308 TIMING: 43171000 CPU: 41582.5, 0.00926282/step Wall: 41582.5, 0.00926282/step, 17.571 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43171000 1903.5241 10558.9709 6862.8326 81.9938 -81396.3227 649.4257 0.0000 0.0000 24268.9006 -37070.6750 308.4123 -61339.5756 -36895.0123 310.0471 37.2003 36.0175 350348.0648 3.3943 3.1854 PRESSURE: 43171500 -12.5176 -81.0087 -205.522 -81.0087 143.85 -70.8466 -205.522 -70.8466 209.241 GPRESSURE: 43171500 -130.539 -119.298 -145.564 39.437 253.014 -65.6385 -243.017 -46.3122 260.567 PRESSAVG: 43171500 -22.7017 62.1448 -12.8481 62.1448 8.41364 -52.8827 -12.8481 -52.8827 16.7087 GPRESSAVG: 43171500 -22.5778 60.2128 -14.0872 62.0195 9.44872 -52.9792 -14.5291 -52.2128 17.0066 TIMING: 43171500 CPU: 41587.1, 0.00923364/step Wall: 41587.1, 0.00923364/step, 17.5144 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43171500 1949.7415 10477.3340 6845.8187 85.5327 -81509.7652 803.6578 0.0000 0.0000 24543.2884 -36804.3921 311.8993 -61347.6805 -36635.3066 311.8945 113.5245 127.6804 350191.8481 0.8069 1.2925 PRESSURE: 43172000 -77.3344 -194.345 -560.46 -194.345 35.2243 125.013 -560.46 125.013 38.4231 GPRESSURE: 43172000 -31.3604 -24.2695 -506.823 -132.1 123.527 70.5659 -327.289 89.303 -1.77005 PRESSAVG: 43172000 -5.23697 12.1826 -44.7469 12.1826 34.7383 0.186699 -44.7469 0.186699 -10.6811 GPRESSAVG: 43172000 -6.38376 11.2612 -42.5163 13.5061 34.4222 0.455284 -45.2621 -0.707156 -11.2262 TIMING: 43172000 CPU: 41591.7, 0.00923095/step Wall: 41591.7, 0.00923095/step, 17.508 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43172000 1890.4292 10514.2984 6874.6124 93.6781 -81578.4037 838.9183 0.0000 0.0000 24564.0656 -36802.4018 312.1633 -61366.4673 -36616.4509 311.5925 -1.2290 30.1320 350472.0212 6.2734 5.6041 LDB: ============= START OF LOAD BALANCING ============== 41595.1 LDB: ============== END OF LOAD BALANCING =============== 41595.1 LDB: =============== DONE WITH MIGRATION ================ 41595.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41595.5 LDB: Largest compute 798 load 0.039614 is 12.1% of average load 0.328646 LDB: Average compute 0.011234 is 3.4% of average load 0.328646 LDB: TIME 41595.5 LOAD: AVG 0.328646 MAX 0.360447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41595.5 LOAD: AVG 0.328646 MAX 0.360447 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41595.5 LOAD: AVG 0.328646 MAX 0.344996 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41595.5 LDB: =============== DONE WITH MIGRATION ================ 41595.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43172500 -24.2309 -28.749 465.058 -28.749 -211.018 -491.634 465.058 -491.634 -39.2442 GPRESSURE: 43172500 -27.5981 -184.844 438.722 129.882 -200.948 -473.388 279.261 -435.173 3.18491 PRESSAVG: 43172500 -1.90682 3.84867 -29.4175 3.84867 9.02726 23.1349 -29.4175 23.1349 26.0303 GPRESSAVG: 43172500 -2.50222 5.07057 -30.0604 2.91924 8.38995 21.7517 -29.3718 25.5228 26.5969 TIMING: 43172500 CPU: 41596.4, 0.00927292/step Wall: 41596.4, 0.00927292/step, 17.5863 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43172500 1914.0447 10494.1159 6833.1196 96.9784 -80907.7137 319.3241 0.0000 0.0000 24345.8233 -36904.3076 309.3899 -61250.1309 -36727.6700 311.3929 -91.4976 -75.1204 349791.9450 11.0503 10.8282 PRESSURE: 43173000 35.2619 -38.9145 93.965 -38.9145 368.778 -291.123 93.965 -291.123 65.75 GPRESSURE: 43173000 171.13 8.06368 74.2355 -86.4495 411.757 -273.142 75.4654 -256.508 -50.4514 PRESSAVG: 43173000 30.1493 12.2649 -3.74075 12.2649 -52.3288 -5.56809 -3.74075 -5.56809 28.4706 GPRESSAVG: 43173000 31.8939 12.6953 -4.23369 11.9521 -52.9605 -3.44973 -2.38404 -7.29471 29.2084 TIMING: 43173000 CPU: 41601, 0.00928578/step Wall: 41601, 0.00928578/step, 17.6094 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43173000 1911.0033 10525.3399 6867.8204 96.1887 -81303.6508 658.6018 0.0000 0.0000 24378.3353 -36866.3613 309.8031 -61244.6966 -36701.5876 310.7244 156.5966 177.4784 350032.1384 2.0971 2.7139 PRESSURE: 43173500 499.208 50.624 -125.867 50.624 283.35 -239.188 -125.867 -239.188 454.19 GPRESSURE: 43173500 478.983 115.5 -51.2063 -26.7095 340.149 -102.65 5.44602 -131.474 481.077 PRESSAVG: 43173500 1.38022 91.2942 36.7981 91.2942 42.6365 -21.0474 36.7981 -21.0474 -30.3404 GPRESSAVG: 43173500 1.06722 91.7924 38.4627 88.9877 43.4232 -22.1348 35.2999 -23.2148 -31.8186 TIMING: 43173500 CPU: 41605.7, 0.00926632/step Wall: 41605.7, 0.00926632/step, 17.5713 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43173500 1905.1020 10629.3024 6850.2406 98.9595 -81465.2788 728.1325 0.0000 0.0000 24404.6418 -36848.9000 310.1374 -61253.5418 -36671.0121 310.9784 412.2492 433.4032 349525.5570 4.5588 4.2239 LDB: ============= START OF LOAD BALANCING ============== 41610 LDB: ============== END OF LOAD BALANCING =============== 41610 LDB: =============== DONE WITH MIGRATION ================ 41610 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41610.4 LDB: Largest compute 798 load 0.041918 is 12.7% of average load 0.330270 LDB: Average compute 0.011235 is 3.4% of average load 0.330270 LDB: TIME 41610.4 LOAD: AVG 0.33027 MAX 0.359188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41610.4 LOAD: AVG 0.33027 MAX 0.359188 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41610.4 LOAD: AVG 0.33027 MAX 0.348081 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41610.4 LDB: =============== DONE WITH MIGRATION ================ 41610.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43174000 -207.24 -222.005 143.878 -222.005 -556.087 -442.082 143.878 -442.082 -33.6449 GPRESSURE: 43174000 -156.609 -124.93 282.466 -105.527 -425.579 -424.556 302.858 -556.22 -214.018 PRESSAVG: 43174000 -11.5572 29.5801 62.4725 29.5801 10.4805 -35.0641 62.4725 -35.0641 38.0656 GPRESSAVG: 43174000 -11.4027 29.7173 62.5267 31.5438 9.8674 -34.7444 64.0601 -32.9753 37.686 TIMING: 43174000 CPU: 41610.3, 0.00927988/step Wall: 41610.3, 0.00927988/step, 17.5957 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43174000 1852.2161 10424.5222 6922.6674 86.9920 -81227.3129 442.6975 0.0000 0.0000 24371.0182 -37127.1995 309.7101 -61498.2176 -36944.7548 310.8275 -265.6574 -265.4022 350164.4917 12.3296 12.0502 PRESSURE: 43174500 372.157 -219.937 7.89068 -219.937 132.062 -172.996 7.89068 -172.996 54.7591 GPRESSURE: 43174500 425.516 -270.281 -29.6769 -201.167 138.736 -104.752 67.8769 -213.986 15.7777 PRESSAVG: 43174500 -39.8533 -12.6448 18.7984 -12.6448 3.04855 -28.9161 18.7984 -28.9161 -7.69567 GPRESSAVG: 43174500 -40.3217 -11.9379 18.5834 -12.5519 3.54968 -29.3113 17.8378 -27.1013 -6.28793 TIMING: 43174500 CPU: 41614.9, 0.00924268/step Wall: 41614.9, 0.00924268/step, 17.5239 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43174500 1887.0354 10301.2788 6910.5501 81.5380 -81675.8041 718.7952 0.0000 0.0000 24214.0922 -37562.5143 307.7158 -61776.6064 -37385.6098 309.3411 186.3263 193.3431 349752.5192 -14.8335 -14.3533 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 167.025 -68.8955 -36.9192 -68.8955 -254.703 85.6427 -36.9192 85.6427 -219.236 GPRESSURE: 43175000 195.563 154.589 -32.7645 25.5904 -264.599 20.7714 -189.842 78.303 -143.852 PRESSAVG: 43175000 -11.8207 -46.9211 10.4332 -46.9211 -7.78893 -34.2635 10.4332 -34.2635 1.79442 GPRESSAVG: 43175000 -11.0315 -45.4041 10.7636 -46.5484 -8.04492 -33.5614 7.97001 -33.3976 2.53222 TIMING: 43175000 CPU: 41619.7, 0.00951039/step Wall: 41619.7, 0.00951039/step, 18.0301 hours remaining, 3901.652344 MB of memory 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 1952.0328 10490.1434 6880.5398 78.1235 -81630.1892 666.9513 0.0000 0.0000 24287.9527 -37274.4457 308.6545 -61562.3984 -37092.8440 308.2792 -102.3046 -70.9626 350230.0976 -5.9384 -5.5147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43175000 LDB: ============= START OF LOAD BALANCING ============== 41624.9 LDB: ============== END OF LOAD BALANCING =============== 41624.9 LDB: =============== DONE WITH MIGRATION ================ 41624.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41625.3 LDB: Largest compute 3084 load 0.043784 is 13.3% of average load 0.328705 LDB: Average compute 0.011214 is 3.4% of average load 0.328705 LDB: TIME 41625.3 LOAD: AVG 0.328705 MAX 0.354209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41625.3 LOAD: AVG 0.328705 MAX 0.354209 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41625.3 LOAD: AVG 0.328705 MAX 0.345893 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41625.3 LDB: =============== DONE WITH MIGRATION ================ 41625.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43175500 -61.9135 -159.192 444.375 -159.192 -146.612 -71.2247 444.375 -71.2247 38.3097 GPRESSURE: 43175500 -124.685 -100.648 420.295 -130.203 -46.6934 -166.217 338.102 -135.931 25.7498 PRESSAVG: 43175500 11.8884 8.28892 -81.3848 8.28892 -23.8833 4.72126 -81.3848 4.72126 5.70044 GPRESSAVG: 43175500 11.252 6.19999 -80.2358 8.99836 -23.1714 4.24789 -83.4131 3.99482 4.23406 TIMING: 43175500 CPU: 41624.3, 0.00929056/step Wall: 41624.3, 0.00929056/step, 17.6121 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43175500 1926.4191 10385.7257 6885.2849 89.2785 -81553.0756 682.8806 0.0000 0.0000 24491.4242 -37092.0625 311.2402 -61583.4867 -36914.6937 309.4287 -56.7386 -48.5430 350156.3626 -2.0982 -2.5618 PRESSURE: 43176000 -79.7332 9.66485 87.626 9.66485 -439.387 -168.31 87.626 -168.31 145.314 GPRESSURE: 43176000 -37.298 -73.3023 22.3499 76.9369 -385.984 -66.4969 94.3794 -93.7498 195.467 PRESSAVG: 43176000 -9.59673 -28.4855 -39.6813 -28.4855 39.9866 12.5779 -39.6813 12.5779 -20.3503 GPRESSAVG: 43176000 -9.88247 -26.7097 -39.0693 -29.3338 40.0386 12.2893 -37.9179 11.2726 -19.4672 TIMING: 43176000 CPU: 41628.9, 0.00923718/step Wall: 41628.9, 0.00923718/step, 17.5096 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43176000 1885.3372 10457.0526 6901.3277 100.8031 -81313.0641 491.9882 0.0000 0.0000 24504.4241 -36972.1313 311.4054 -61476.5554 -36783.5848 310.9356 -124.6021 -75.9384 350765.0079 3.3465 3.5630 PRESSURE: 43176500 -519.801 60.5782 -56.3122 60.5782 -392.938 182.574 -56.3122 182.574 -481.439 GPRESSURE: 43176500 -394.291 134.42 1.85977 188.155 -331.754 223.945 -116.816 247.959 -584.833 PRESSAVG: 43176500 -25.3938 -17.2721 13.1218 -17.2721 58.767 -9.34561 13.1218 -9.34561 21.9507 GPRESSAVG: 43176500 -26.6478 -18.5395 15.4148 -16.999 56.7546 -9.35802 12.4456 -9.55849 22.2025 TIMING: 43176500 CPU: 41633.6, 0.00925415/step Wall: 41633.6, 0.00925415/step, 17.5405 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43176500 1924.7650 10523.0020 6847.7134 98.1864 -81080.3535 487.6280 0.0000 0.0000 24398.9755 -36800.0833 310.0654 -61199.0588 -36623.7653 310.9064 -464.7259 -436.9594 351776.1870 18.4413 17.4365 LDB: ============= START OF LOAD BALANCING ============== 41639.7 LDB: ============== END OF LOAD BALANCING =============== 41639.7 LDB: =============== DONE WITH MIGRATION ================ 41639.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41640.1 LDB: Largest compute 798 load 0.042196 is 12.9% of average load 0.328233 LDB: Average compute 0.011188 is 3.4% of average load 0.328233 LDB: TIME 41640.1 LOAD: AVG 0.328233 MAX 0.357112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41640.1 LOAD: AVG 0.328233 MAX 0.357112 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41640.1 LOAD: AVG 0.328233 MAX 0.345686 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41640.1 LDB: =============== DONE WITH MIGRATION ================ 41640.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43177000 48.3949 191.593 -111.129 191.593 8.5764 131.978 -111.129 131.978 -102.663 GPRESSURE: 43177000 46.105 213.133 8.56879 289.767 123.081 260.598 -245.622 26.7956 -145.03 PRESSAVG: 43177000 -58.2118 -3.06885 -6.36259 -3.06885 65.601 20.0813 -6.36259 20.0813 -22.6696 GPRESSAVG: 43177000 -57.9195 -1.07952 -8.67093 -1.27946 65.28 19.7963 -5.55411 19.7264 -24.0092 TIMING: 43177000 CPU: 41638.2, 0.00931756/step Wall: 41638.2, 0.00931756/step, 17.6594 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43177000 1872.0990 10471.9957 6853.3350 104.9558 -81625.8825 788.0984 0.0000 0.0000 24489.2976 -37046.1010 311.2132 -61535.3986 -36871.0230 310.1798 -15.2304 8.0521 349992.9663 -5.0935 -5.5496 PRESSURE: 43177500 366.557 -153.905 -256.18 -153.905 444.54 106.898 -256.18 106.898 -533.033 GPRESSURE: 43177500 362.844 -143.596 -320.761 -129.96 362.614 111.757 -50.0537 182.526 -368.644 PRESSAVG: 43177500 78.2718 -55.555 6.4571 -55.555 -49.389 -49.5577 6.4571 -49.5577 -9.90153 GPRESSAVG: 43177500 80.1471 -56.6245 7.5519 -55.0269 -49.5206 -49.4751 8.96315 -48.3333 -9.06952 TIMING: 43177500 CPU: 41642.8, 0.00921377/step Wall: 41642.8, 0.00921377/step, 17.4614 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43177500 1963.3657 10536.4698 6846.0235 97.7783 -81640.8485 576.5462 0.0000 0.0000 24479.9699 -37140.6952 311.0946 -61620.6651 -36978.0830 309.9752 92.6882 118.9379 348236.5139 6.3271 7.1857 PRESSURE: 43178000 -311.093 -97.8208 247.163 -97.8208 -291.414 313.704 247.163 313.704 -520.55 GPRESSURE: 43178000 -332.36 -208.337 341.874 -65.8352 -340.839 176.461 30.9041 217.247 -426.902 PRESSAVG: 43178000 26.1199 -6.47665 38.0763 -6.47665 12.1664 -4.27647 38.0763 -4.27647 27.2384 GPRESSAVG: 43178000 25.5817 -8.57914 36.7621 -5.60442 13.0785 -8.10689 36.6421 -2.04564 27.0222 TIMING: 43178000 CPU: 41647.5, 0.00926589/step Wall: 41647.5, 0.00926589/step, 17.5589 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43178000 1898.8637 10451.8750 6893.2842 104.0932 -81073.6825 386.2291 0.0000 0.0000 24523.0897 -36816.2476 311.6426 -61339.3373 -36629.6697 311.9654 -374.3524 -366.7006 352077.2600 21.8416 21.8941 PRESSURE: 43178500 11.1032 -229.567 -255.376 -229.567 -308.011 28.7903 -255.376 28.7903 142.5 GPRESSURE: 43178500 247.737 -69.1846 -217.715 -72.3977 -367.238 -84.5386 -175.691 122.215 35.7971 PRESSAVG: 43178500 -0.656937 13.8483 19.3185 13.8483 3.74647 30.259 19.3185 30.259 5.62566 GPRESSAVG: 43178500 -0.525179 13.5382 20.3928 12.6701 3.64578 31.4544 19.564 30.9977 3.91788 TIMING: 43178500 CPU: 41652.1, 0.0092627/step Wall: 41652.1, 0.0092627/step, 17.5515 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43178500 1937.1610 10482.1063 6832.8264 81.6390 -81420.1091 809.1447 0.0000 0.0000 24230.3339 -37046.8978 307.9222 -61277.2317 -36869.0564 310.8125 -51.4693 -27.9013 350198.5433 2.9051 2.3462 LDB: ============= START OF LOAD BALANCING ============== 41654.6 LDB: ============== END OF LOAD BALANCING =============== 41654.6 LDB: =============== DONE WITH MIGRATION ================ 41654.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41654.9 LDB: Largest compute 3084 load 0.040645 is 12.3% of average load 0.330106 LDB: Average compute 0.011242 is 3.4% of average load 0.330106 LDB: TIME 41654.9 LOAD: AVG 0.330106 MAX 0.355907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41654.9 LOAD: AVG 0.330106 MAX 0.355907 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41654.9 LOAD: AVG 0.330106 MAX 0.348025 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41654.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41654.9 PRESSURE: 43179000 176.085 87.35 -283.366 87.35 369.315 54.8116 -283.366 54.8116 395.377 GPRESSURE: 43179000 5.71535 57.7772 -293.845 45.5583 583.22 46.6466 -128.637 67.3388 438.02 PRESSAVG: 43179000 41.7186 6.99402 -26.2885 6.99402 -10.464 -56.0529 -26.2885 -56.0529 -20.811 GPRESSAVG: 43179000 40.5322 7.42774 -25.9515 8.23706 -10.2189 -55.3708 -26.2895 -56.5294 -20.0124 TIMING: 43179000 CPU: 41656.7, 0.00926077/step Wall: 41656.7, 0.00926077/step, 17.5466 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43179000 1915.1698 10421.2745 6833.8982 84.3132 -81476.7955 751.9710 0.0000 0.0000 24644.5734 -36825.5954 313.1864 -61470.1688 -36643.3541 310.7588 313.5924 342.3186 350392.7756 3.4812 3.4336 PRESSURE: 43179500 -150.059 -218.852 -28.9188 -218.852 6.76885 166.57 -28.9188 166.57 138.114 GPRESSURE: 43179500 -4.60811 -361.028 67.3963 -246.927 47.6468 139.507 194.556 61.869 29.0171 PRESSAVG: 43179500 -28.4788 38.7358 -36.8859 38.7358 15.4843 -12.3176 -36.8859 -12.3176 3.44998 GPRESSAVG: 43179500 -27.9643 37.0641 -39.6856 39.1161 13.7501 -10.2953 -34.9859 -12.0037 0.931556 TIMING: 43179500 CPU: 41661.3, 0.00923081/step Wall: 41661.3, 0.00923081/step, 17.4885 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43179500 1896.4678 10337.8816 6828.4311 88.6654 -81264.3296 648.5314 0.0000 0.0000 24363.7547 -37100.5975 309.6178 -61464.3523 -36925.1109 310.3988 -1.7253 24.0186 351434.2311 -3.1815 -4.4276 PRESSURE: 43180000 401.139 -31.918 -176.474 -31.918 315.821 13.1996 -176.474 13.1996 -80.5599 GPRESSURE: 43180000 389.853 83.8653 -154.29 42.6345 144.97 -69.4273 -171.533 47.5412 89.5794 PRESSAVG: 43180000 68.0019 -4.95644 27.5416 -4.95644 -31.9139 17.7696 27.5416 17.7696 19.5889 GPRESSAVG: 43180000 67.4643 -3.19733 29.8003 -4.81246 -32.0059 17.9592 27.0815 17.693 19.4813 TIMING: 43180000 CPU: 41666, 0.00930326/step Wall: 41666, 0.00930326/step, 17.6245 hours remaining, 3901.652344 MB of memory 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 1897.9024 10362.0570 6776.5175 81.0343 -81809.5375 959.4234 0.0000 0.0000 24388.6866 -37343.9163 309.9346 -61732.6028 -37166.3297 309.2557 212.1334 208.1342 350011.3662 18.5589 18.3132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43180000 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 LDB: ============= START OF LOAD BALANCING ============== 41669.5 LDB: ============== END OF LOAD BALANCING =============== 41669.5 LDB: =============== DONE WITH MIGRATION ================ 41669.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41669.8 LDB: Largest compute 3084 load 0.040456 is 12.3% of average load 0.328193 LDB: Average compute 0.011223 is 3.4% of average load 0.328193 LDB: TIME 41669.8 LOAD: AVG 0.328193 MAX 0.355461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41669.8 LOAD: AVG 0.328193 MAX 0.355461 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41669.8 LOAD: AVG 0.328193 MAX 0.346009 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41669.8 LDB: =============== DONE WITH MIGRATION ================ 41669.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43180500 -237.475 346.804 -153.064 346.804 -331.137 82.8064 -153.064 82.8064 135.835 GPRESSURE: 43180500 -100.244 308.123 -98.1774 275.53 -225.58 -37.5127 -199.997 36.9678 14.1589 PRESSAVG: 43180500 33.7725 42.9666 -15.3694 42.9666 52.2513 -29.8459 -15.3694 -29.8459 -19.8195 GPRESSAVG: 43180500 33.8213 43.239 -17.9492 45.2603 53.6438 -28.2614 -15.8671 -30.2752 -20.7299 TIMING: 43180500 CPU: 41670.7, 0.00942024/step Wall: 41670.7, 0.00942024/step, 17.8448 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43180500 1923.5118 10466.0666 6850.7086 85.9764 -81383.1954 516.7750 0.0000 0.0000 24454.3363 -37085.8207 310.7689 -61540.1570 -36906.8035 309.8332 -144.2591 -103.8883 351086.1096 22.0681 22.2451 PRESSURE: 43181000 30.0335 -413.122 235.848 -413.122 -165.831 158.431 235.848 158.431 -81.1798 GPRESSURE: 43181000 111.449 -450.842 234.844 -209.714 -151.955 210.917 279.045 21.5577 -97.3038 PRESSAVG: 43181000 13.6711 -6.13145 -92.2756 -6.13145 -8.49594 37.6481 -92.2756 37.6481 20.6933 GPRESSAVG: 43181000 13.3282 -6.22127 -93.2766 -6.9716 -9.12594 36.4864 -90.2835 40.6354 21.0754 TIMING: 43181000 CPU: 41675.4, 0.00929677/step Wall: 41675.4, 0.00929677/step, 17.6096 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43181000 1909.1802 10385.7272 6884.1188 99.9184 -81413.9883 590.2439 0.0000 0.0000 24384.4574 -37160.3422 309.8809 -61544.7996 -36982.8406 310.0461 -72.3258 -45.9364 348654.8536 8.6228 8.4259 PRESSURE: 43181500 -415.283 -74.5478 169.782 -74.5478 293.909 -243.305 169.782 -243.305 -75.428 GPRESSURE: 43181500 -276.44 -79.5407 284.271 -1.7854 136.778 -69.9182 104.264 -269.592 -39.036 PRESSAVG: 43181500 -49.5105 17.3382 -24.379 17.3382 0.545048 24.6183 -24.379 24.6183 -10.1255 GPRESSAVG: 43181500 -49.2461 17.812 -24.8987 16.7714 0.277604 25.4662 -24.6239 23.1664 -8.76044 TIMING: 43181500 CPU: 41680, 0.00926026/step Wall: 41680, 0.00926026/step, 17.5392 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43181500 1911.4598 10493.1567 6850.8770 85.7550 -81492.8328 591.6441 0.0000 0.0000 24426.0080 -37133.9322 310.4089 -61559.9402 -36963.4755 310.1951 -65.6006 -59.5660 350076.5784 -19.6970 -19.2430 LDB: ============= START OF LOAD BALANCING ============== 41684.3 LDB: ============== END OF LOAD BALANCING =============== 41684.3 LDB: =============== DONE WITH MIGRATION ================ 41684.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41684.7 LDB: Largest compute 454 load 0.045631 is 13.9% of average load 0.328444 LDB: Average compute 0.011239 is 3.4% of average load 0.328444 LDB: TIME 41684.7 LOAD: AVG 0.328444 MAX 0.353471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41684.7 LOAD: AVG 0.328444 MAX 0.353471 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41684.7 LOAD: AVG 0.328444 MAX 0.345964 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41684.7 LDB: =============== DONE WITH MIGRATION ================ 41684.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43182000 440.795 -10.2074 -292.695 -10.2074 109.749 -133.724 -292.695 -133.724 -130.959 GPRESSURE: 43182000 450.579 -163.265 -243.771 97.1931 110.304 -171.903 45.598 -188.166 -102.527 PRESSAVG: 43182000 -44.4475 -45.4108 10.2666 -45.4108 10.1495 -18.4972 10.2666 -18.4972 4.00527 GPRESSAVG: 43182000 -45.4967 -44.5439 11.2633 -48.3892 10.0586 -18.539 12.3816 -19.4202 3.05544 TIMING: 43182000 CPU: 41684.6, 0.00927078/step Wall: 41684.6, 0.00927078/step, 17.5578 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43182000 1924.8597 10584.2919 6882.8682 90.5119 -81611.3318 710.3924 0.0000 0.0000 24437.8905 -36980.5171 310.5599 -61418.4076 -36807.2830 310.9711 139.8617 152.7851 349625.5551 -10.0976 -10.7942 PRESSURE: 43182500 -293.887 -170.449 -16.7267 -170.449 -15.8539 97.1119 -16.7267 97.1119 -214.316 GPRESSURE: 43182500 -318.609 -285.947 55.568 -145.061 48.6505 123.317 -78.6292 72.9498 -208.838 PRESSAVG: 43182500 -10.8386 -47.5036 -80.9476 -47.5036 62.0449 9.73106 -80.9476 9.73106 -0.859313 GPRESSAVG: 43182500 -10.5038 -45.2545 -79.4281 -45.0457 62.0686 9.37944 -84.5582 10.4825 -2.46934 TIMING: 43182500 CPU: 41689.2, 0.0092552/step Wall: 41689.2, 0.0092552/step, 17.527 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43182500 1939.9716 10565.5641 6778.3301 94.4728 -81354.3031 635.7113 0.0000 0.0000 24513.2917 -36826.9615 311.5181 -61340.2533 -36652.3264 310.8720 -174.6856 -159.5989 351078.9308 16.7823 16.3651 PRESSURE: 43183000 -188.961 55.0419 368.338 55.0419 185.583 80.5162 368.338 80.5162 -327.945 GPRESSURE: 43183000 -158.731 20.9151 454.754 1.06613 215.856 -21.0956 273.665 82.6089 -267.478 PRESSAVG: 43183000 8.19566 -40.3273 -7.8528 -40.3273 -21.2289 19.9176 -7.8528 19.9176 -3.91439 GPRESSAVG: 43183000 7.2384 -41.8124 -9.06699 -41.5614 -20.0748 18.3739 -7.54058 18.8536 -5.17919 TIMING: 43183000 CPU: 41693.8, 0.00919376/step Wall: 41693.8, 0.00919376/step, 17.4094 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43183000 1927.1134 10487.4974 6781.3044 83.8941 -81523.6681 737.8482 0.0000 0.0000 24523.5612 -36982.4494 311.6486 -61506.0106 -36807.9560 311.1890 -110.4409 -70.1177 350496.9709 -5.6492 -6.0052 LDB: ============= START OF LOAD BALANCING ============== 41699.1 LDB: ============== END OF LOAD BALANCING =============== 41699.1 LDB: =============== DONE WITH MIGRATION ================ 41699.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41699.4 LDB: Largest compute 3083 load 0.041106 is 12.5% of average load 0.328619 LDB: Average compute 0.011224 is 3.4% of average load 0.328619 LDB: TIME 41699.4 LOAD: AVG 0.328619 MAX 0.353764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41699.4 LOAD: AVG 0.328619 MAX 0.353764 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41699.4 LOAD: AVG 0.328619 MAX 0.346437 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41699.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41699.5 PRESSURE: 43183500 -432.953 158.589 -324.265 158.589 168.435 184.801 -324.265 184.801 127.355 GPRESSURE: 43183500 -301.597 153.484 -249.411 115.143 245.009 93.4256 -154.299 214.418 -3.15498 PRESSAVG: 43183500 -12.6491 -17.3386 -9.20288 -17.3386 7.82707 46.7876 -9.20288 46.7876 -1.32687 GPRESSAVG: 43183500 -10.9774 -18.3219 -8.66034 -16.8485 7.93961 46.5733 -7.54998 45.6385 -2.33686 TIMING: 43183500 CPU: 41698.5, 0.00927599/step Wall: 41698.5, 0.00927599/step, 17.5638 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43183500 1917.4320 10447.5195 6844.4100 98.9559 -81455.8351 592.9349 0.0000 0.0000 24420.7172 -37133.8656 310.3417 -61554.5829 -36961.2685 309.9900 -45.7209 -19.9143 349529.3011 -2.0496 -1.7915 PRESSURE: 43184000 -109.613 -233.663 -123.164 -233.663 131.838 -109.181 -123.164 -109.181 -237.409 GPRESSURE: 43184000 -183.545 -254.707 -233.843 -22.0939 164.342 -194.66 -93.8255 -25.4455 -152.406 PRESSAVG: 43184000 3.36823 22.4838 4.14489 22.4838 -11.9303 -1.77454 4.14489 -1.77454 1.39417 GPRESSAVG: 43184000 4.05856 21.5046 5.62393 23.2194 -13.0909 -3.22488 5.24131 -1.37345 2.50001 TIMING: 43184000 CPU: 41703.1, 0.00927297/step Wall: 41703.1, 0.00927297/step, 17.5568 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43184000 1902.4987 10420.3463 6837.1075 93.7948 -81353.2085 553.0864 0.0000 0.0000 24364.4219 -37181.9528 309.6262 -61546.3747 -36995.7145 309.8004 -71.7279 -57.2028 350321.6211 -2.3893 -2.1774 PRESSURE: 43184500 242.164 42.4527 228.945 42.4527 168.556 -388.128 228.945 -388.128 211.793 GPRESSURE: 43184500 341.606 49.6128 133.544 29.793 125.932 -303.237 328.578 -260.691 219.92 PRESSAVG: 43184500 11.5352 -27.9716 -54.0267 -27.9716 -51.0733 -48.6807 -54.0267 -48.6807 -2.83729 GPRESSAVG: 43184500 11.0892 -26.6607 -54.7057 -30.6187 -52.0568 -47.2514 -56.0667 -47.3921 -1.16054 TIMING: 43184500 CPU: 41707.7, 0.00925305/step Wall: 41707.7, 0.00925305/step, 17.5178 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43184500 1931.2935 10430.3920 6853.0431 93.7047 -81376.5092 718.6347 0.0000 0.0000 24225.5276 -37123.9137 307.8612 -61349.4413 -36947.1256 309.8746 207.5045 229.1527 350510.7370 -14.1251 -14.0427 LDB: ============= START OF LOAD BALANCING ============== 41713.9 LDB: ============== END OF LOAD BALANCING =============== 41713.9 LDB: =============== DONE WITH MIGRATION ================ 41713.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41714.3 LDB: Largest compute 3084 load 0.044311 is 13.5% of average load 0.328825 LDB: Average compute 0.011250 is 3.4% of average load 0.328825 LDB: TIME 41714.3 LOAD: AVG 0.328825 MAX 0.352221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41714.3 LOAD: AVG 0.328825 MAX 0.352221 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41714.3 LOAD: AVG 0.328825 MAX 0.346051 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41714.3 LDB: =============== DONE WITH MIGRATION ================ 41714.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43185000 WRITING COORDINATES TO RESTART FILE AT STEP 43185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43185000 115.961 -70.0305 257.19 -70.0305 180.037 328.979 257.19 328.979 -30.0745 GPRESSURE: 43185000 168.57 -102.343 251.554 -117.316 212.61 39.9271 225.74 444.963 -56.5906 PRESSAVG: 43185000 10.2232 -33.859 39.1042 -33.859 -20.7456 -53.6808 39.1042 -53.6808 14.0161 GPRESSAVG: 43185000 10.5395 -32.5847 39.1888 -34.6059 -19.163 -55.2108 39.8397 -53.0216 12.7721 TIMING: 43185000 CPU: 41712.4, 0.00928551/step Wall: 41712.4, 0.00928551/step, 17.578 hours remaining, 3901.652344 MB of memory 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 1887.0964 10390.0005 6816.2245 89.9829 -81428.1868 661.7553 0.0000 0.0000 24443.1329 -37139.9943 310.6265 -61583.1272 -36960.3707 310.0592 88.6413 108.1964 349442.2109 1.1646 1.3828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43185000 PRESSURE: 43185500 -340.282 -234.981 -420.438 -234.981 341.027 -63.6082 -420.438 -63.6082 -253.838 GPRESSURE: 43185500 -349.563 -229.962 -359.99 -194.295 182.672 -53.8506 -384.764 8.57292 -25.4189 PRESSAVG: 43185500 10.1398 1.07333 -1.26546 1.07333 -12.7617 -32.8868 -1.26546 -32.8868 -6.46772 GPRESSAVG: 43185500 9.13047 2.39644 0.584645 -2.39589 -12.7064 -31.0303 -0.841183 -33.8842 -7.22718 TIMING: 43185500 CPU: 41717, 0.00926324/step Wall: 41717, 0.00926324/step, 17.5345 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43185500 1876.1598 10428.3116 6867.2809 87.7974 -81187.6480 435.5136 0.0000 0.0000 24320.1950 -37172.3897 309.0642 -61492.5847 -36998.3122 310.2548 -84.3644 -64.1035 350129.2184 -3.0299 -3.6010 PRESSURE: 43186000 570.461 -328.883 -399.388 -328.883 288.481 -175.468 -399.388 -175.468 -202.689 GPRESSURE: 43186000 534.21 -170.745 -171.059 -317.068 308.243 -154.494 -328.627 -242.169 -186.118 PRESSAVG: 43186000 -19.858 -5.11227 0.784682 -5.11227 8.54563 -22.6775 0.784682 -22.6775 -12.9213 GPRESSAVG: 43186000 -20.8117 -5.48974 1.48696 -4.80033 9.48356 -24.5928 0.698489 -21.8275 -14.8237 TIMING: 43186000 CPU: 41721.6, 0.00925341/step Wall: 41721.6, 0.00925341/step, 17.5146 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43186000 1927.5445 10438.0132 6890.4153 83.8887 -81523.8461 601.4340 0.0000 0.0000 24475.8866 -37106.6639 311.0428 -61582.5504 -36936.3517 309.9314 218.7512 218.7781 349170.4181 -8.0779 -8.7173 PRESSURE: 43186500 374.853 80.5184 -233.429 80.5184 -234.907 -123.463 -233.429 -123.463 -150.863 GPRESSURE: 43186500 459.738 -120.787 -341.172 -60.5438 -200.543 -42.3096 -44.9734 -1.71184 -227.647 PRESSAVG: 43186500 -26.078 -45.652 -13.7101 -45.652 -16.2351 -23.5034 -13.7101 -23.5034 9.82294 GPRESSAVG: 43186500 -25.8148 -46.5044 -13.3749 -45.3689 -17.4596 -25.0175 -12.8091 -23.0683 10.0468 TIMING: 43186500 CPU: 41726.3, 0.0092444/step Wall: 41726.3, 0.0092444/step, 17.4963 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43186500 1892.7954 10504.8661 6871.9030 86.4753 -81486.3947 523.2751 0.0000 0.0000 24433.4080 -37173.6718 310.5029 -61607.0799 -36995.7552 311.2724 -3.6387 10.5160 350301.4931 -10.8301 -11.0759 LDB: ============= START OF LOAD BALANCING ============== 41728.7 LDB: ============== END OF LOAD BALANCING =============== 41728.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41728.7 LDB: ============= START OF LOAD BALANCING ============== 41729.1 LDB: Largest compute 454 load 0.041493 is 12.6% of average load 0.329984 LDB: Average compute 0.011260 is 3.4% of average load 0.329984 LDB: TIME 41729.1 LOAD: AVG 0.329984 MAX 0.353693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41729.1 LOAD: AVG 0.329984 MAX 0.353693 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41729.1 LOAD: AVG 0.329984 MAX 0.346638 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41729.1 LDB: =============== DONE WITH MIGRATION ================ 41729.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43187000 -119.398 -32.7232 89.7309 -32.7232 -489.202 199.469 89.7309 199.469 33.4399 GPRESSURE: 43187000 -143.283 138.689 -200.665 -107.517 -439.618 395.577 -99.29 27.7185 81.1972 PRESSAVG: 43187000 2.58838 -64.8204 -11.8667 -64.8204 8.91515 15.9727 -11.8667 15.9727 -6.05598 GPRESSAVG: 43187000 2.09579 -63.7483 -13.4609 -65.7927 9.00213 16.1601 -14.6246 14.6554 -8.0545 TIMING: 43187000 CPU: 41730.9, 0.00931008/step Wall: 41730.9, 0.00931008/step, 17.6193 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43187000 1962.5961 10464.2999 6869.8138 90.2895 -81567.4010 534.2080 0.0000 0.0000 24503.7560 -37142.4377 311.3969 -61646.1937 -36960.5588 310.5862 -191.7202 -167.2345 350157.6942 1.8159 1.0145 PRESSURE: 43187500 361.904 146.635 -83.6882 146.635 53.8843 -43.1679 -83.6882 -43.1679 18.8737 GPRESSURE: 43187500 381.036 262.338 23.2454 96.0809 47.8397 -84.5055 -106.116 -327.486 53.6614 PRESSAVG: 43187500 18.3735 -51.4143 91.7148 -51.4143 11.9443 -8.90254 91.7148 -8.90254 -1.12217 GPRESSAVG: 43187500 17.8024 -51.1927 93.5642 -50.3719 12.8273 -9.31226 92.2044 -9.0103 -2.88079 TIMING: 43187500 CPU: 41735.5, 0.00921239/step Wall: 41735.5, 0.00921238/step, 17.4332 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43187500 1883.3545 10355.1045 6871.7108 92.3557 -81634.9703 854.5614 0.0000 0.0000 24460.0538 -37117.8296 310.8415 -61577.8834 -36938.4875 309.6681 144.8873 160.8456 351823.3073 9.7319 9.2496 PRESSURE: 43188000 161.974 -162.761 17.0114 -162.761 -289.602 -160.838 17.0114 -160.838 47.548 GPRESSURE: 43188000 235.973 -167.289 21.8021 -176.891 -366.37 -34.7701 -79.3189 -274.883 20.435 PRESSAVG: 43188000 -23.6941 -39.271 28.6811 -39.271 16.6764 -48.5052 28.6811 -48.5052 -21.3596 GPRESSAVG: 43188000 -25.2606 -39.307 28.2877 -39.4205 16.3719 -49.049 26.719 -48.3167 -19.9148 TIMING: 43188000 CPU: 41740.2, 0.00926715/step Wall: 41740.2, 0.00926715/step, 17.5355 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43188000 1876.5056 10402.1673 6865.5840 95.9908 -81623.7539 781.3416 0.0000 0.0000 24602.3300 -36999.8346 312.6496 -61602.1646 -36818.7315 310.2657 -26.6934 -36.6539 350828.0974 -9.4591 -9.6011 LDB: ============= START OF LOAD BALANCING ============== 41743.6 LDB: ============== END OF LOAD BALANCING =============== 41743.6 LDB: =============== DONE WITH MIGRATION ================ 41743.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41743.9 LDB: Largest compute 732 load 0.040840 is 12.4% of average load 0.329542 LDB: Average compute 0.011250 is 3.4% of average load 0.329542 LDB: TIME 41743.9 LOAD: AVG 0.329542 MAX 0.353376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41743.9 LOAD: AVG 0.329542 MAX 0.353376 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41743.9 LOAD: AVG 0.329542 MAX 0.347339 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41743.9 LDB: =============== DONE WITH MIGRATION ================ 41743.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43188500 746.68 240.12 100.956 240.12 -12.644 119.863 100.956 119.863 -380.1 GPRESSURE: 43188500 693.509 297.105 -141.617 96.2009 144.149 -72.6196 204.573 225.993 -458.134 PRESSAVG: 43188500 -20.5215 -18.043 -46.9057 -18.043 17.9999 -42.1325 -46.9057 -42.1325 -11.6304 GPRESSAVG: 43188500 -19.0402 -16.2188 -47.9967 -19.1111 17.5878 -40.9039 -45.1808 -42.4853 -12.4371 TIMING: 43188500 CPU: 41744.9, 0.00938421/step Wall: 41744.9, 0.00938421/step, 17.7557 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43188500 1930.5243 10298.0770 6802.1047 85.5762 -81482.7964 696.9405 0.0000 0.0000 24673.2262 -36996.3475 313.5506 -61669.5738 -36809.7483 310.1009 117.9784 126.5077 349324.3717 -4.7173 -4.6298 PRESSURE: 43189000 20.4131 -63.3231 -55.7806 -63.3231 62.0918 313.549 -55.7806 313.549 -320.131 GPRESSURE: 43189000 21.1325 38.1922 -280.327 -52.6707 139.048 242.518 15.8462 170.053 -237.683 PRESSAVG: 43189000 35.7083 66.8047 -56.6757 66.8047 -29.4458 12.643 -56.6757 12.643 -5.32 GPRESSAVG: 43189000 32.2209 67.2956 -57.4419 68.6719 -29.7263 10.8672 -56.2588 11.9383 -4.8611 TIMING: 43189000 CPU: 41749.5, 0.00935635/step Wall: 41749.5, 0.00935635/step, 17.7017 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43189000 1895.9060 10379.8787 6897.9922 103.9169 -81560.1570 639.1220 0.0000 0.0000 24477.9065 -37165.4347 311.0684 -61643.3412 -36976.7230 310.6520 -79.2088 -25.8343 349369.3162 0.3142 -0.7888 PRESSURE: 43189500 -493.541 162.637 -38.9016 162.637 -442.414 95.0792 -38.9016 95.0792 -220.484 GPRESSURE: 43189500 -269.745 -16.8028 -26.1488 150.436 -584.52 56.5521 61.0306 18.2095 -257.429 PRESSAVG: 43189500 -71.4793 55.0795 -79.1711 55.0795 47.0421 15.5945 -79.1711 15.5945 3.39207 GPRESSAVG: 43189500 -70.6317 54.6978 -78.5386 53.0689 45.5634 17.6082 -78.7541 17.8942 3.64276 TIMING: 43189500 CPU: 41754.2, 0.00935175/step Wall: 41754.2, 0.00935175/step, 17.6917 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43189500 1931.5237 10343.2885 6827.3558 79.5851 -81561.3981 661.8685 0.0000 0.0000 24467.4260 -37250.3505 310.9352 -61717.7765 -37070.9207 309.6073 -385.4796 -370.5645 350383.0354 -7.0151 -7.1419 LDB: ============= START OF LOAD BALANCING ============== 41758.5 LDB: ============== END OF LOAD BALANCING =============== 41758.5 LDB: =============== DONE WITH MIGRATION ================ 41758.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41758.9 LDB: Largest compute 1184 load 0.041030 is 12.5% of average load 0.327799 LDB: Average compute 0.011224 is 3.4% of average load 0.327799 LDB: TIME 41758.9 LOAD: AVG 0.327799 MAX 0.365225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41758.9 LOAD: AVG 0.327799 MAX 0.365225 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41758.9 LOAD: AVG 0.327799 MAX 0.34538 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41758.9 LDB: =============== DONE WITH MIGRATION ================ 41758.9 Info: useSync: 1 useProxySync: 0 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 -345.101 68.259 -459.86 68.259 -25.7911 128.874 -459.86 128.874 197.153 GPRESSURE: 43190000 -222.807 -87.1456 -380.603 137.056 25.5046 194.29 -463.09 371.197 -10.0738 PRESSAVG: 43190000 -19.5327 25.1976 38.19 25.1976 37.1956 42.5575 38.19 42.5575 0.227356 GPRESSAVG: 43190000 -19.3889 26.3366 37.4057 23.7203 38.2452 42.8908 35.9623 41.852 0.939514 TIMING: 43190000 CPU: 41758.9, 0.00942361/step Wall: 41758.9, 0.00942361/step, 17.8263 hours remaining, 3901.652344 MB of memory 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 1890.1203 10507.7706 6882.1924 84.2282 -81259.4903 379.6332 0.0000 0.0000 24246.4355 -37269.1101 308.1269 -61515.5456 -37093.7405 309.7079 -57.9131 -69.1255 348019.4583 5.9634 6.5986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43190000 PRESSURE: 43190500 2.13447 -88.1334 -153.409 -88.1334 260.156 61.2745 -153.409 61.2745 -190.447 GPRESSURE: 43190500 231.923 -71.6626 16.6811 -59.9348 122.391 -56.8381 -188.325 -80.0214 -159.368 PRESSAVG: 43190500 43.7117 36.6713 -72.7806 36.6713 -16.6834 51.1374 -72.7806 51.1374 24.1822 GPRESSAVG: 43190500 43.7381 35.5125 -73.8161 37.7981 -18.4337 51.7942 -72.6503 51.6891 26.1655 TIMING: 43190500 CPU: 41763.6, 0.00929192/step Wall: 41763.6, 0.00929192/step, 17.5759 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43190500 1895.5199 10361.7180 6837.1350 85.4379 -81331.1658 589.4952 0.0000 0.0000 24489.4182 -37072.4416 311.2147 -61561.8598 -36880.8176 309.5750 23.9478 64.9820 349046.9768 17.0702 17.1566 PRESSURE: 43191000 -533.907 43.8486 -260.144 43.8486 -483.668 144.589 -260.144 144.589 118.226 GPRESSURE: 43191000 -462.798 -173.104 -324.728 -8.65006 -409.817 262.714 -315.249 182.433 74.5776 PRESSAVG: 43191000 60.392 30.095 -21.9677 30.095 -28.5307 -34.7809 -21.9677 -34.7809 28.0844 GPRESSAVG: 43191000 60.2164 31.1068 -21.3733 26.8027 -25.8881 -35.7331 -20.2043 -34.2473 27.4753 TIMING: 43191000 CPU: 41768.2, 0.00924786/step Wall: 41768.2, 0.00924786/step, 17.4913 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43191000 1995.4172 10420.1760 6822.9918 91.5137 -81501.1491 681.1558 0.0000 0.0000 24505.8889 -36984.0056 311.4240 -61489.8945 -36811.7642 310.8649 -299.7830 -266.0125 349732.8125 19.9819 20.6012 LDB: ============= START OF LOAD BALANCING ============== 41773.4 LDB: ============== END OF LOAD BALANCING =============== 41773.4 LDB: =============== DONE WITH MIGRATION ================ 41773.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41773.8 LDB: Largest compute 454 load 0.042809 is 13.0% of average load 0.329090 LDB: Average compute 0.011254 is 3.4% of average load 0.329090 LDB: TIME 41773.8 LOAD: AVG 0.32909 MAX 0.353513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41773.8 LOAD: AVG 0.32909 MAX 0.353513 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41773.8 LOAD: AVG 0.32909 MAX 0.34632 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41773.8 LDB: =============== DONE WITH MIGRATION ================ 41773.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43191500 -99.6111 -18.78 -51.4371 -18.78 -275.106 81.4053 -51.4371 81.4053 -445.579 GPRESSURE: 43191500 -86.2734 -292.024 -104.172 31.2197 -159.087 219.304 174.384 62.597 -514.04 PRESSAVG: 43191500 37.8731 -38.014 -3.62123 -38.014 1.38623 -26.6004 -3.62123 -26.6004 -1.00501 GPRESSAVG: 43191500 38.3873 -37.9894 -3.62535 -37.8698 2.72733 -27.1709 -6.86442 -24.5651 -1.03627 TIMING: 43191500 CPU: 41772.8, 0.00928523/step Wall: 41772.8, 0.00928523/step, 17.5607 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43191500 1922.9825 10435.9507 6852.7231 88.7983 -81208.6435 415.2646 0.0000 0.0000 24314.8181 -37178.1061 308.9959 -61492.9243 -36998.9854 311.0790 -273.4319 -253.1333 350017.4715 12.7514 13.3594 PRESSURE: 43192000 -131.381 165.178 -239.299 165.178 -98.046 58.3617 -239.299 58.3617 562.026 GPRESSURE: 43192000 -151.356 -46.3774 -342.468 -34.1849 -45.6206 23.1609 -177.698 11.8312 535.917 PRESSAVG: 43192000 38.0161 -10.3003 17.1512 -10.3003 -29.2142 9.56149 17.1512 9.56149 -24.5645 GPRESSAVG: 43192000 36.9653 -9.93282 17.9274 -8.95884 -30.9031 8.46018 18.0151 10.5649 -24.8921 TIMING: 43192000 CPU: 41777.5, 0.00925952/step Wall: 41777.5, 0.00925952/step, 17.5108 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43192000 1898.1666 10525.8449 6836.9035 97.7898 -81447.8704 629.5215 0.0000 0.0000 24619.0693 -36840.5749 312.8623 -61459.6442 -36663.0714 310.5332 110.8665 112.9803 348811.8119 -5.2542 -6.2766 PRESSURE: 43192500 245.838 -299.404 229.339 -299.404 389.21 178.536 229.339 178.536 45.1205 GPRESSURE: 43192500 307.056 -241.051 334.004 -254.985 288.527 144.366 323.465 56.8028 111.069 PRESSAVG: 43192500 14.1158 -3.76034 -11.41 -3.76034 -29.8005 29.4477 -11.41 29.4477 -25.5398 GPRESSAVG: 43192500 14.3429 -1.85385 -9.74897 -3.48098 -30.5083 32.4174 -12.1559 29.3364 -25.5131 TIMING: 43192500 CPU: 41782.1, 0.00922623/step Wall: 41782.1, 0.00922623/step, 17.4465 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43192500 1948.9082 10604.2191 6830.9287 104.6796 -81467.2655 716.2503 0.0000 0.0000 24497.2314 -36765.0483 311.3140 -61262.2797 -36583.6447 312.3589 226.7230 235.5508 350600.3401 -13.7415 -13.8928 LDB: ============= START OF LOAD BALANCING ============== 41788.2 LDB: ============== END OF LOAD BALANCING =============== 41788.2 LDB: =============== DONE WITH MIGRATION ================ 41788.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41788.6 LDB: Largest compute 3084 load 0.043218 is 13.1% of average load 0.330130 LDB: Average compute 0.011263 is 3.4% of average load 0.330130 LDB: TIME 41788.6 LOAD: AVG 0.33013 MAX 0.354197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41788.6 LOAD: AVG 0.33013 MAX 0.354197 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41788.6 LOAD: AVG 0.33013 MAX 0.348032 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41788.6 LDB: =============== DONE WITH MIGRATION ================ 41788.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43193000 -167.303 -90.1683 224.102 -90.1683 -462.937 30.5984 224.102 30.5984 -456.142 GPRESSURE: 43193000 -222.356 -107.638 306.788 103.437 -198.157 -1.67895 177.719 39.276 -546.845 PRESSAVG: 43193000 -24.9423 -11.4623 -14.6102 -11.4623 -10.2594 12.3545 -14.6102 12.3545 16.4766 GPRESSAVG: 43193000 -25.2475 -11.2195 -14.8572 -9.88706 -9.73358 14.4261 -17.5388 15.0629 16.268 TIMING: 43193000 CPU: 41786.7, 0.00928381/step Wall: 41786.7, 0.00928381/step, 17.5541 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43193000 1916.2597 10509.9088 6849.3826 82.6618 -81436.7987 442.5479 0.0000 0.0000 24508.5085 -37127.5292 311.4573 -61636.0378 -36947.3212 311.2226 -362.1273 -322.4527 350674.8225 -6.2417 -6.2377 PRESSURE: 43193500 33.3613 -188.967 -132.486 -188.967 -131.228 117.68 -132.486 117.68 -16.3492 GPRESSURE: 43193500 94.5554 -186.737 -198.368 -196.191 -34.3933 13.0977 -70.5954 -128.096 -39.7626 PRESSAVG: 43193500 -1.15185 36.0089 -45.7919 36.0089 20.767 20.5116 -45.7919 20.5116 1.64122 GPRESSAVG: 43193500 -2.37739 36.7766 -46.8991 36.3422 19.4274 19.9177 -44.2299 20.1127 2.08773 TIMING: 43193500 CPU: 41791.3, 0.00921331/step Wall: 41791.3, 0.00921331/step, 17.4196 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43193500 1916.3011 10473.2153 6778.0164 97.6228 -81447.4978 613.7925 0.0000 0.0000 24261.3596 -37307.1900 308.3165 -61568.5496 -37128.3184 310.8352 -38.0720 6.7998 349657.0851 7.0855 6.3792 PRESSURE: 43194000 -314.429 41.9999 111.474 41.9999 -20.8542 -92.3786 111.474 -92.3786 239.586 GPRESSURE: 43194000 -233.061 -63.3334 120.572 26.0114 -146.932 -100.493 149.508 -95.5438 392.522 PRESSAVG: 43194000 -12.7308 36.9853 -31.3775 36.9853 13.4086 23.7743 -31.3775 23.7743 8.09072 GPRESSAVG: 43194000 -10.9569 34.8841 -30.6427 36.5313 15.2848 23.821 -31.1321 22.7513 7.73788 TIMING: 43194000 CPU: 41795.9, 0.00924219/step Wall: 41795.9, 0.00924219/step, 17.4729 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43194000 1901.3318 10369.1876 6886.5102 80.7691 -81453.3054 625.3956 0.0000 0.0000 24328.8601 -37261.2510 309.1743 -61590.1111 -37082.6951 309.8357 -31.8992 4.1761 349455.8612 2.9228 4.0219 PRESSURE: 43194500 180.627 105.831 -507.416 105.831 99.1645 -3.29852 -507.416 -3.29852 357.198 GPRESSURE: 43194500 156.999 128.658 -283.14 79.6298 219.175 79.745 -363.115 -263.103 267.36 PRESSAVG: 43194500 -28.3156 36.0874 -2.79122 36.0874 41.6664 -15.5173 -2.79122 -15.5173 10.9775 GPRESSAVG: 43194500 -30.0184 36.8807 -2.00288 36.8883 42.68 -15.0279 -1.66704 -15.0624 12.1747 TIMING: 43194500 CPU: 41800.6, 0.00928021/step Wall: 41800.6, 0.00928021/step, 17.5435 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43194500 1916.6544 10532.5475 6834.1512 90.3814 -81216.5854 567.5861 0.0000 0.0000 24314.3305 -36960.9343 308.9897 -61275.2649 -36793.8215 309.5278 212.3301 214.5113 348749.9326 8.1094 8.2788 LDB: ============= START OF LOAD BALANCING ============== 41803 LDB: ============== END OF LOAD BALANCING =============== 41803 LDB: =============== DONE WITH MIGRATION ================ 41803.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41803.4 LDB: Largest compute 454 load 0.044919 is 13.6% of average load 0.329514 LDB: Average compute 0.011261 is 3.4% of average load 0.329514 LDB: TIME 41803.4 LOAD: AVG 0.329514 MAX 0.353455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41803.4 LOAD: AVG 0.329514 MAX 0.353455 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41803.4 LOAD: AVG 0.329514 MAX 0.347378 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41803.4 LDB: =============== DONE WITH MIGRATION ================ 41803.4 Info: useSync: 1 useProxySync: 0 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 133.562 264.173 282.081 264.173 -27.0451 111.65 282.081 111.65 -440.931 GPRESSURE: 43195000 133.349 85.9678 238.754 433.532 -30.0824 109.527 236.367 185.142 -388.464 PRESSAVG: 43195000 9.7103 -20.8534 47.5242 -20.8534 10.2083 31.065 47.5242 31.065 18.5519 GPRESSAVG: 43195000 8.94277 -21.4541 48.2941 -19.8195 11.393 31.2841 46.7653 29.8885 18.271 TIMING: 43195000 CPU: 41805.2, 0.00930165/step Wall: 41805.2, 0.00930165/step, 17.5827 hours remaining, 3901.652344 MB of memory 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 1917.2825 10476.8896 6809.3491 80.1183 -81156.7517 478.6316 0.0000 0.0000 24595.6146 -36798.8660 312.5643 -61394.4806 -36614.8780 310.8322 -111.4714 -95.0660 349463.4586 12.8235 12.8689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43195000 PRESSURE: 43195500 541.092 -294.956 182.104 -294.956 208.306 135.375 182.104 135.375 -332.059 GPRESSURE: 43195500 563.652 -131.063 30.032 -241.785 304.845 126.975 158.203 40.1655 -350.389 PRESSAVG: 43195500 14.7726 15.1406 11.7049 15.1406 -8.15722 -5.34972 11.7049 -5.34972 -8.64531 GPRESSAVG: 43195500 16.0477 15.3326 12.222 15.448 -8.78994 -4.7736 10.0307 -4.51 -8.71686 TIMING: 43195500 CPU: 41809.9, 0.00923832/step Wall: 41809.9, 0.00923832/step, 17.4617 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43195500 1856.0247 10411.9561 6850.9932 93.6042 -81270.7760 608.3458 0.0000 0.0000 24489.8664 -36959.9855 311.2204 -61449.8520 -36780.0526 310.9374 139.1131 172.7024 348923.7801 -0.6766 -0.4864 PRESSURE: 43196000 401.363 233.881 -275.067 233.881 -266.376 120.4 -275.067 120.4 177.383 GPRESSURE: 43196000 464.923 245.923 -321.767 315.149 -186.35 31.1803 -293.476 4.19821 124.086 PRESSAVG: 43196000 -41.7738 -5.1167 54.8294 -5.1167 26.3119 18.1162 54.8294 18.1162 19.5619 GPRESSAVG: 43196000 -41.7463 -4.32864 53.4195 -4.82386 24.3437 17.0331 57.5625 18.2427 20.4622 TIMING: 43196000 CPU: 41814.5, 0.00923809/step Wall: 41814.5, 0.00923809/step, 17.46 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43196000 1854.0528 10420.2479 6859.8113 92.6242 -80999.8843 462.9925 0.0000 0.0000 24527.4991 -36782.6566 311.6987 -61310.1557 -36597.3199 311.6742 104.1237 134.2197 349682.8837 1.3667 1.0199 LDB: ============= START OF LOAD BALANCING ============== 41817.9 LDB: ============== END OF LOAD BALANCING =============== 41817.9 LDB: =============== DONE WITH MIGRATION ================ 41817.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41818.2 LDB: Largest compute 3083 load 0.044556 is 13.5% of average load 0.329445 LDB: Average compute 0.011259 is 3.4% of average load 0.329445 LDB: TIME 41818.2 LOAD: AVG 0.329445 MAX 0.354991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41818.2 LOAD: AVG 0.329445 MAX 0.354991 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41818.2 LOAD: AVG 0.329445 MAX 0.346731 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41818.2 LDB: =============== DONE WITH MIGRATION ================ 41818.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43196500 -251.544 -401.895 -235.539 -401.895 -176.711 -432.998 -235.539 -432.998 -242.252 GPRESSURE: 43196500 -236.536 -300.358 -336.205 -318.947 -227.74 -350.152 -262.433 -371.39 -139.796 PRESSAVG: 43196500 24.9576 15.7264 51.9049 15.7264 35.7221 26.9754 51.9049 26.9754 12.948 GPRESSAVG: 43196500 24.1216 14.0414 53.0076 15.4992 34.522 27.3622 51.9307 28.0834 13.645 TIMING: 43196500 CPU: 41819.1, 0.00929488/step Wall: 41819.1, 0.00929488/step, 17.566 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43196500 1966.6474 10385.6944 6890.7769 86.7758 -80944.0977 506.6629 0.0000 0.0000 24450.3881 -36657.1522 310.7187 -61107.5402 -36483.0675 311.1459 -223.5025 -201.3577 350528.3971 24.5426 24.0962 PRESSURE: 43197000 -815.125 58.6058 286.875 58.6058 408.569 175.11 286.875 175.11 7.51728 GPRESSURE: 43197000 -612.43 22.4399 64.9312 62.1436 288.077 187.627 152.837 156.315 4.96005 PRESSAVG: 43197000 1.91192 -74.8895 54.3649 -74.8895 -5.444 9.93081 54.3649 9.93081 -48.4649 GPRESSAVG: 43197000 0.721668 -75.2089 54.0617 -74.6885 -6.23704 11.967 54.8701 11.8068 -46.6051 TIMING: 43197000 CPU: 41823.7, 0.0092413/step Wall: 41823.7, 0.0092413/step, 17.4635 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43197000 1921.0779 10450.4675 6875.3971 95.1502 -81008.9747 446.5767 0.0000 0.0000 24726.0778 -36494.2275 314.2222 -61220.3054 -36308.7098 312.5838 -133.0129 -106.4644 350326.3436 -17.3323 -17.3735 PRESSURE: 43197500 180.937 52.653 381.814 52.653 261.849 141.603 381.814 141.603 665.561 GPRESSURE: 43197500 251.293 93.0502 388.272 21.2961 199.182 222.685 134.992 137.086 757.32 PRESSAVG: 43197500 32.8081 -7.58242 -12.4959 -7.58242 -31.0166 34.4074 -12.4959 34.4074 9.43154 GPRESSAVG: 43197500 34.6167 -5.58402 -12.8835 -7.35648 -29.6931 34.1881 -11.5069 35.8756 8.18433 TIMING: 43197500 CPU: 41828.4, 0.00928469/step Wall: 41828.4, 0.00928469/step, 17.5442 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43197500 1911.0919 10390.1976 6836.5984 91.7317 -81392.6549 877.2706 0.0000 0.0000 24299.0893 -36986.6754 308.7960 -61285.7647 -36816.1578 311.9435 369.4492 402.5980 349932.9751 3.7410 4.3693 LDB: ============= START OF LOAD BALANCING ============== 41832.7 LDB: ============== END OF LOAD BALANCING =============== 41832.7 LDB: =============== DONE WITH MIGRATION ================ 41832.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41833.1 LDB: Largest compute 3254 load 0.043667 is 13.3% of average load 0.329047 LDB: Average compute 0.011250 is 3.4% of average load 0.329047 LDB: TIME 41833.1 LOAD: AVG 0.329047 MAX 0.358109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41833.1 LOAD: AVG 0.329047 MAX 0.358109 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41833.1 LOAD: AVG 0.329047 MAX 0.346932 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41833.1 LDB: =============== DONE WITH MIGRATION ================ 41833.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43198000 378.086 1.37906 -116.046 1.37906 38.5199 -27.5666 -116.046 -27.5666 -227.691 GPRESSURE: 43198000 312.769 -46.6781 -42.2759 27.3425 107.591 41.8809 -163.23 58.6225 -200.286 PRESSAVG: 43198000 -17.5177 27.728 -22.6669 27.728 25.6235 25.2679 -22.6669 25.2679 -8.21839 GPRESSAVG: 43198000 -19.1649 27.8943 -21.7357 27.3417 25.0393 25.6251 -25.02 25.1527 -9.95331 TIMING: 43198000 CPU: 41833, 0.00925424/step Wall: 41833, 0.00925424/step, 17.4854 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43198000 1908.5826 10479.2238 6871.3179 87.7539 -81609.9520 653.8527 0.0000 0.0000 24556.2917 -37052.9295 312.0646 -61609.2212 -36887.4064 310.9708 62.9717 73.3581 349069.1797 -0.0375 -1.3597 PRESSURE: 43198500 70.2663 -179.977 134.538 -179.977 -96.3322 15.0635 134.538 15.0635 319.95 GPRESSURE: 43198500 70.9736 -162.035 85.2508 28.9146 -34.1197 162.642 21.5281 -91.4256 297.083 PRESSAVG: 43198500 8.02515 7.2916 -15.434 7.2916 -61.7466 31.5661 -15.434 31.5661 -3.55346 GPRESSAVG: 43198500 7.71202 8.4164 -17.2826 7.34964 -62.6324 32.5163 -16.5804 30.2281 -3.19608 TIMING: 43198500 CPU: 41837.6, 0.00923468/step Wall: 41837.6, 0.00923468/step, 17.4471 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43198500 1914.2767 10431.2628 6892.6750 93.4781 -81199.9814 430.2158 0.0000 0.0000 24449.6426 -36988.4304 310.7092 -61438.0730 -36806.7583 311.0634 97.9615 111.3123 350491.8620 -19.0916 -19.3721 PRESSURE: 43199000 -540.33 -14.4388 189.997 -14.4388 -784.73 378.02 189.997 378.02 -567.512 GPRESSURE: 43199000 -412.795 49.4376 369.149 69.1041 -844.339 361.924 44.4309 262.042 -612.632 PRESSAVG: 43199000 41.5113 -7.39961 -17.872 -7.39961 -66.7633 45.4548 -17.872 45.4548 12.9534 GPRESSAVG: 43199000 40.3122 -10.2419 -18.5273 -8.97753 -65.4592 45.0449 -19.5313 45.1863 13.5404 TIMING: 43199000 CPU: 41842.3, 0.00925329/step Wall: 41842.3, 0.00925329/step, 17.481 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43199000 1947.6078 10441.5245 6873.9718 78.1446 -81493.1083 632.0980 0.0000 0.0000 24473.4234 -37046.3381 311.0114 -61519.7615 -36861.8258 310.6609 -630.8573 -623.2553 349526.2251 -4.0995 -3.8689 LDB: ============= START OF LOAD BALANCING ============== 41847.5 LDB: ============== END OF LOAD BALANCING =============== 41847.5 LDB: =============== DONE WITH MIGRATION ================ 41847.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41847.9 LDB: Largest compute 3084 load 0.042965 is 13.0% of average load 0.329486 LDB: Average compute 0.011257 is 3.4% of average load 0.329486 LDB: TIME 41847.9 LOAD: AVG 0.329486 MAX 0.358431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41847.9 LOAD: AVG 0.329486 MAX 0.358431 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41847.9 LOAD: AVG 0.329486 MAX 0.347335 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41847.9 LDB: =============== DONE WITH MIGRATION ================ 41847.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43199500 -304.369 34.4174 52.6422 34.4174 -89.8333 434.608 52.6422 434.608 259.027 GPRESSURE: 43199500 -149.779 -33.1502 -122.801 216.523 -86.8245 271.256 101.323 228.905 229.03 PRESSAVG: 43199500 -41.7613 -4.20796 41.1916 -4.20796 18.2418 6.16302 41.1916 6.16302 16.581 GPRESSAVG: 43199500 -40.7335 -4.67236 40.7048 -4.27797 18.4751 5.76951 39.9069 6.57632 17.1424 TIMING: 43199500 CPU: 41846.9, 0.00927216/step Wall: 41846.9, 0.00927216/step, 17.5154 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43199500 1921.6423 10413.0465 6913.2588 89.8218 -80938.1960 448.8626 0.0000 0.0000 24608.4069 -36543.1571 312.7268 -61151.5640 -36374.6649 311.3500 -45.0581 -2.5243 351538.1165 -2.3128 -1.7053 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 -70.0438 135.909 285.871 135.909 157.171 106.881 285.871 106.881 -531.521 GPRESSURE: 43200000 -20.8634 -16.0241 219.608 247.872 164.574 123.796 220.62 -56.9222 -484.675 PRESSAVG: 43200000 -56.4436 -6.36849 43.4501 -6.36849 52.1563 49.8354 43.4501 49.8354 -11.2243 GPRESSAVG: 43200000 -56.1943 -6.09295 44.8371 -7.35259 51.9818 49.5184 41.7396 51.0078 -11.3855 TIMING: 43200000 CPU: 41851.5, 0.00929848/step Wall: 41851.5, 0.00929848/step, 17.5638 hours remaining, 3901.652344 MB of memory 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 1913.4900 10376.7898 6914.1707 101.8222 -81302.2216 574.3670 0.0000 0.0000 24329.7738 -37091.8083 309.1859 -61421.5820 -36924.6371 310.7813 -148.1313 -113.6549 349784.5464 -5.1705 -5.1993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43200000 PRESSURE: 43200500 -16.6445 70.9144 3.30552 70.9144 -48.8046 -66.5212 3.30552 -66.5212 303.598 GPRESSURE: 43200500 51.9376 200.384 -16.2345 163.498 -131.25 -2.2911 131.173 24.3387 350.156 PRESSAVG: 43200500 -23.9126 -43.0885 19.433 -43.0885 -18.0417 -22.2468 19.433 -22.2468 -3.10902 GPRESSAVG: 43200500 -23.0106 -42.8005 20.2625 -44.3867 -19.6406 -22.0792 18.062 -21.2501 -1.91733 TIMING: 43200500 CPU: 41856.2, 0.0092835/step Wall: 41856.2, 0.0092835/step, 17.5342 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43200500 1884.6147 10273.4205 6880.5183 90.3901 -81342.2376 685.8647 0.0000 0.0000 24278.3651 -37249.0644 308.5326 -61527.4295 -37075.6241 309.6915 79.3828 90.2811 349787.3893 -15.0211 -14.8562 LDB: ============= START OF LOAD BALANCING ============== 41862.4 LDB: ============== END OF LOAD BALANCING =============== 41862.4 LDB: =============== DONE WITH MIGRATION ================ 41862.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41862.8 LDB: Largest compute 798 load 0.041495 is 12.6% of average load 0.328675 LDB: Average compute 0.011252 is 3.4% of average load 0.328675 LDB: TIME 41862.8 LOAD: AVG 0.328675 MAX 0.357441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41862.8 LOAD: AVG 0.328675 MAX 0.357441 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41862.8 LOAD: AVG 0.328675 MAX 0.345768 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41862.8 LDB: =============== DONE WITH MIGRATION ================ 41862.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43201000 531.459 -55.209 7.60815 -55.209 -212.808 -21.3924 7.60815 -21.3924 509.146 GPRESSURE: 43201000 516.118 61.8648 -60.3546 -91.7208 -206.225 -146.09 -27.3679 16.3564 548.953 PRESSAVG: 43201000 75.1013 -24.7894 7.63696 -24.7894 -26.304 -51.6314 7.63696 -51.6314 1.66785 GPRESSAVG: 43201000 74.612 -25.2349 6.75224 -23.5847 -23.4789 -51.6541 8.76731 -52.8781 1.71231 TIMING: 43201000 CPU: 41860.9, 0.0094009/step Wall: 41860.9, 0.0094009/step, 17.7546 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43201000 1852.4389 10398.6715 6888.7245 92.9357 -81537.6767 604.8025 0.0000 0.0000 24441.1019 -37259.0018 310.6007 -61700.1037 -37073.8399 308.9602 275.9322 286.2818 349772.8798 16.8217 17.6151 PRESSURE: 43201500 523.985 64.858 13.7085 64.858 59.3464 99.7922 13.7085 99.7922 -100.588 GPRESSURE: 43201500 544.188 -90.4742 -86.4361 277.977 62.4059 -16.8946 -32.7102 223.218 -23.8093 PRESSAVG: 43201500 8.53726 52.4084 -25.1173 52.4084 -23.689 -3.40885 -25.1173 -3.40885 -13.3919 GPRESSAVG: 43201500 8.04725 52.7354 -24.5779 53.2626 -24.204 -3.70666 -25.5042 -1.25676 -13.6422 TIMING: 43201500 CPU: 41865.5, 0.0092163/step Wall: 41865.5, 0.0092163/step, 17.4047 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43201500 1868.1791 10385.2077 6882.2900 85.5237 -81363.3751 765.8731 0.0000 0.0000 24494.0419 -36882.2596 311.2735 -61376.3016 -36708.3393 309.2785 160.9144 194.2616 350455.8438 -9.5145 -9.9330 PRESSURE: 43202000 235.154 -191.609 -141.18 -191.609 186.832 20.1885 -141.18 20.1885 423.984 GPRESSURE: 43202000 311.817 -354.414 35.3706 -74.4501 131.736 112.366 -366.355 -29.9539 480.148 PRESSAVG: 43202000 -13.0229 59.2829 41.1947 59.2829 37.3324 30.1326 41.1947 30.1326 2.15911 GPRESSAVG: 43202000 -12.2493 60.6289 40.8475 58.6589 36.052 31.7867 41.4093 29.4703 1.46442 TIMING: 43202000 CPU: 41870.1, 0.00923741/step Wall: 41870.1, 0.00923741/step, 17.4433 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43202000 1884.4788 10410.2272 6962.7751 86.8588 -81618.5821 897.1265 0.0000 0.0000 24404.0349 -36973.0807 310.1297 -61377.1157 -36792.7774 310.9086 281.9900 307.9001 350489.1576 8.8229 8.4224 PRESSURE: 43202500 -338.614 8.56119 202.383 8.56119 -1020.66 307.74 202.383 307.74 -288.14 GPRESSURE: 43202500 -390.858 -97.3079 139.74 60.1745 -882.64 289.377 279.601 343.668 -366.94 PRESSAVG: 43202500 -25.4075 -40.328 -40.98 -40.328 25.2217 -39.1485 -40.98 -39.1485 -0.407829 GPRESSAVG: 43202500 -25.5233 -40.6004 -40.2012 -40.6483 26.6998 -39.5901 -42.5283 -37.2479 1.0436 TIMING: 43202500 CPU: 41874.7, 0.00927034/step Wall: 41874.7, 0.00927034/step, 17.5042 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43202500 1851.3462 10384.8885 6847.6723 83.7678 -81322.7714 407.8989 0.0000 0.0000 24597.9476 -37149.2500 312.5939 -61747.1976 -36963.3753 311.2043 -549.1395 -546.8128 350542.2351 -0.1979 0.7400 LDB: ============= START OF LOAD BALANCING ============== 41877.2 LDB: ============== END OF LOAD BALANCING =============== 41877.2 LDB: =============== DONE WITH MIGRATION ================ 41877.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41877.6 LDB: Largest compute 3083 load 0.041476 is 12.6% of average load 0.328770 LDB: Average compute 0.011196 is 3.4% of average load 0.328770 LDB: TIME 41877.6 LOAD: AVG 0.32877 MAX 0.356858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41877.6 LOAD: AVG 0.32877 MAX 0.356858 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41877.6 LOAD: AVG 0.32877 MAX 0.345819 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41877.6 LDB: =============== DONE WITH MIGRATION ================ 41877.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43203000 -2.26458 -26.1243 -172.316 -26.1243 -28.2837 180.754 -172.316 180.754 -34.4369 GPRESSURE: 43203000 57.6081 -54.4537 -180.599 -15.5884 48.5497 186.505 -225.179 123.891 -124.821 PRESSAVG: 43203000 -45.0861 -0.371061 34.7983 -0.371061 77.3319 -39.3802 34.7983 -39.3802 21.4721 GPRESSAVG: 43203000 -44.8963 -0.892589 34.6738 0.64908 77.6172 -40.414 32.4665 -40.3201 21.0381 TIMING: 43203000 CPU: 41879.4, 0.00929989/step Wall: 41879.4, 0.00929989/step, 17.5587 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43203000 1890.4060 10377.9246 6912.8749 87.1451 -81572.6068 739.9877 0.0000 0.0000 24333.0569 -37231.2116 309.2277 -61564.2685 -37057.5285 310.0859 -21.6617 -6.2209 350133.9599 17.9060 17.9197 PRESSURE: 43203500 -23.9949 56.476 157.179 56.476 553.715 -106.211 157.179 -106.211 -188.615 GPRESSURE: 43203500 77.6014 84.3504 129.737 -10.3952 458.847 -93.6738 272.782 -134.993 -151.281 PRESSAVG: 43203500 -38.3967 -13.5618 16.0192 -13.5618 12.3992 -29.807 16.0192 -29.807 16.6567 GPRESSAVG: 43203500 -41.2049 -14.3623 18.3763 -14.9183 12.7813 -29.9053 13.7992 -31.0133 16.6602 TIMING: 43203500 CPU: 41884, 0.00929687/step Wall: 41884, 0.00929687/step, 17.5517 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43203500 1923.2737 10436.6027 6907.3597 87.3387 -81452.4512 593.6576 0.0000 0.0000 24541.1298 -36963.0890 311.8719 -61504.2188 -36776.3876 309.5307 113.7016 128.3891 349127.5003 -3.1136 -3.9211 PRESSURE: 43204000 -927.024 -332.533 120.414 -332.533 -270.606 -137.757 120.414 -137.757 -95.8498 GPRESSURE: 43204000 -818.138 -223.182 -71.2847 -351.095 -243.656 -185.077 -7.83799 -109.211 -199.927 PRESSAVG: 43204000 -8.17125 15.8613 -26.6231 15.8613 35.8179 5.27812 -26.6231 5.27812 -1.23788 GPRESSAVG: 43204000 -4.97891 18.0767 -29.0327 15.0547 34.7073 3.51005 -23.9006 5.58418 -1.61241 TIMING: 43204000 CPU: 41888.7, 0.00924011/step Wall: 41888.7, 0.00924011/step, 17.4433 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43204000 1957.5475 10193.7930 6911.1039 88.6209 -81394.8090 475.2583 0.0000 0.0000 24379.7970 -37388.6884 309.8216 -61768.4854 -37204.8325 309.4262 -431.1598 -420.5737 348995.8923 8.8029 9.3720 LDB: ============= START OF LOAD BALANCING ============== 41892.1 LDB: ============== END OF LOAD BALANCING =============== 41892.1 LDB: =============== DONE WITH MIGRATION ================ 41892.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41892.4 LDB: Largest compute 3084 load 0.043317 is 13.1% of average load 0.330058 LDB: Average compute 0.011271 is 3.4% of average load 0.330058 LDB: TIME 41892.4 LOAD: AVG 0.330058 MAX 0.351725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41892.4 LOAD: AVG 0.330058 MAX 0.351725 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41892.4 LOAD: AVG 0.330058 MAX 0.346794 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41892.4 LDB: =============== DONE WITH MIGRATION ================ 41892.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43204500 -286.658 177.675 10.2987 177.675 110.676 49.6783 10.2987 49.6783 -137.113 GPRESSURE: 43204500 -242.15 72.152 -147.481 35.2801 188.506 -91.2074 243.897 96.4603 -221.975 PRESSAVG: 43204500 37.1109 30.1209 43.8119 30.1209 -11.7356 -45.699 43.8119 -45.699 16.4487 GPRESSAVG: 43204500 37.0872 27.6173 42.501 29.8706 -11.234 -45.2652 44.0499 -46.6613 16.4138 TIMING: 43204500 CPU: 41893.3, 0.00934102/step Wall: 41893.3, 0.00934102/step, 17.6325 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43204500 1856.8730 10317.6647 6882.8837 92.2528 -81432.1126 452.7122 0.0000 0.0000 24426.5685 -37403.1578 310.4160 -61829.7263 -37215.2039 308.4580 -104.3648 -91.8729 349388.8144 13.9413 14.0890 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 756.978 499.901 232.653 499.901 421.133 2.05193 232.653 2.05193 232.257 GPRESSURE: 43205000 750.097 413.66 132.573 344.584 427.283 23.5993 133.013 12.8829 281.646 PRESSAVG: 43205000 -32.2726 -9.11546 -2.04955 -9.11546 21.4653 -3.76264 -2.04955 -3.76264 -9.3597 GPRESSAVG: 43205000 -33.4048 -8.13059 -3.14856 -10.1744 20.4691 -4.81345 -3.20241 -1.42872 -9.39976 TIMING: 43205000 CPU: 41898, 0.00937169/step Wall: 41898, 0.00937169/step, 17.6891 hours remaining, 3901.652344 MB of memory 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 1887.2150 10451.1488 6882.0681 85.5133 -81752.0782 791.4012 0.0000 0.0000 24313.6442 -37341.0877 308.9810 -61654.7319 -37169.1344 308.8194 470.1228 486.3420 349967.7713 -6.7223 -7.4452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43205000 PRESSURE: 43205500 111.331 376.823 -44.6149 376.823 193.201 279.42 -44.6149 279.42 34.5416 GPRESSURE: 43205500 155.002 396.704 -175.695 354.732 190.268 186.171 -85.5837 246.061 -14.3237 PRESSAVG: 43205500 -28.8768 51.9109 -16.4165 51.9109 -24.16 17.8246 -16.4165 17.8246 -3.05449 GPRESSAVG: 43205500 -28.5536 51.4891 -14.4669 53.2327 -25.1195 17.778 -16.7692 19.3164 -3.1163 TIMING: 43205500 CPU: 41902.7, 0.00933977/step Wall: 41902.7, 0.00933977/step, 17.6275 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43205500 1939.7144 10339.5461 6856.7209 86.4857 -81526.1883 704.2770 0.0000 0.0000 24307.9539 -37291.4903 308.9086 -61599.4441 -37107.3829 309.1058 113.0244 110.3155 350531.5152 -18.6971 -18.9298 LDB: ============= START OF LOAD BALANCING ============== 41907 LDB: ============== END OF LOAD BALANCING =============== 41907 LDB: =============== DONE WITH MIGRATION ================ 41907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41907.4 LDB: Largest compute 3084 load 0.043725 is 13.2% of average load 0.330143 LDB: Average compute 0.011284 is 3.4% of average load 0.330143 LDB: TIME 41907.4 LOAD: AVG 0.330143 MAX 0.355953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41907.4 LOAD: AVG 0.330143 MAX 0.355953 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41907.4 LOAD: AVG 0.330143 MAX 0.347937 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41907.4 LDB: =============== DONE WITH MIGRATION ================ 41907.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43206000 -459.671 -96.3116 186.885 -96.3116 -162.468 340.46 186.885 340.46 453.095 GPRESSURE: 43206000 -368.467 -243.182 198.443 -103.754 -160.523 277.522 125.045 207.63 446.699 PRESSAVG: 43206000 -39.891 18.3467 33.1655 18.3467 19.3591 35.1534 33.1655 35.1534 28.8492 GPRESSAVG: 43206000 -40.6094 18.5776 33.3911 17.7412 18.0198 37.2224 32.5186 33.6624 28.3701 TIMING: 43206000 CPU: 41907.4, 0.00932616/step Wall: 41907.4, 0.00932616/step, 17.6005 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43206000 1950.6982 10313.7105 6945.2517 97.4407 -81290.2875 551.6651 0.0000 0.0000 24385.5054 -37046.0160 309.8942 -61431.5214 -36867.4821 309.3581 -56.3480 -27.4304 351165.3647 2.7724 1.9268 PRESSURE: 43206500 47.8411 -208.099 56.013 -208.099 204.193 34.4329 56.013 34.4329 634.258 GPRESSURE: 43206500 57.6479 -162.489 1.87155 -316.061 301.112 54.4217 -16.7227 52.8753 567.053 PRESSAVG: 43206500 36.5809 39.8459 9.40978 39.8459 11.79 29.0384 9.40978 29.0384 -1.01482 GPRESSAVG: 43206500 38.3264 39.5015 8.00793 40.8158 12.1359 29.5211 9.88945 30.1232 -2.84677 TIMING: 43206500 CPU: 41912, 0.00928717/step Wall: 41912, 0.00928717/step, 17.5257 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43206500 1898.1849 10361.4610 6925.7007 98.4485 -81589.8890 777.6402 0.0000 0.0000 24396.1838 -37132.2698 310.0299 -61528.4536 -36965.0358 309.9092 295.4307 308.6041 348571.0223 15.7853 15.8718 PRESSURE: 43207000 266.992 -60.6697 -54.6478 -60.6697 59.8673 -34.4459 -54.6478 -34.4459 699.087 GPRESSURE: 43207000 215.244 -9.6195 42.8278 -76.0608 229.415 -223.798 -176.464 76.2288 623.447 PRESSAVG: 43207000 31.4789 -4.03991 -62.5273 -4.03991 8.53092 10.9771 -62.5273 10.9771 -4.35092 GPRESSAVG: 43207000 30.9839 -3.88354 -63.127 -3.48769 9.47815 10.1339 -64.2618 10.8072 -3.68971 TIMING: 43207000 CPU: 41916.6, 0.00930443/step Wall: 41916.6, 0.00930443/step, 17.557 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43207000 1914.4217 10420.2679 6863.3889 87.3910 -81597.2340 711.1566 0.0000 0.0000 24413.6870 -37186.9209 310.2523 -61600.6079 -36998.4500 310.2828 341.9821 356.0355 348914.2902 11.8863 12.2574 LDB: ============= START OF LOAD BALANCING ============== 41921.9 LDB: ============== END OF LOAD BALANCING =============== 41921.9 LDB: =============== DONE WITH MIGRATION ================ 41921.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41922.3 LDB: Largest compute 1272 load 0.042120 is 12.8% of average load 0.330215 LDB: Average compute 0.011270 is 3.4% of average load 0.330215 LDB: TIME 41922.3 LOAD: AVG 0.330215 MAX 0.352012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41922.3 LOAD: AVG 0.330215 MAX 0.352012 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41922.3 LOAD: AVG 0.330215 MAX 0.347897 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41922.3 LDB: =============== DONE WITH MIGRATION ================ 41922.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43207500 -455.184 -103.757 -562.352 -103.757 948.822 117.288 -562.352 117.288 631.571 GPRESSURE: 43207500 -300.987 -162.129 -439.911 -197.257 833.095 -67.0724 -452.356 162.026 690.051 PRESSAVG: 43207500 -51.1249 -60.9363 -50.5135 -60.9363 24.3744 -28.9163 -50.5135 -28.9163 -16.4985 GPRESSAVG: 43207500 -51.658 -61.2411 -49.55 -62.1371 22.4095 -29.784 -51.4198 -30.0329 -16.7937 TIMING: 43207500 CPU: 41921.3, 0.00926881/step Wall: 41921.3, 0.00926881/step, 17.4884 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43207500 1846.9754 10504.1213 6951.5385 85.8253 -81748.1573 728.3420 0.0000 0.0000 24334.1146 -37297.2402 309.2411 -61631.3548 -37130.3433 310.5465 375.0694 407.3866 349023.2945 -14.4163 -15.3474 PRESSURE: 43208000 -637.881 107.561 201.826 107.561 -251.145 -148.094 201.826 -148.094 161.6 GPRESSURE: 43208000 -450.493 26.168 115.201 97.8935 -317.158 -122.949 358.178 -101.859 160.477 PRESSAVG: 43208000 -111.756 -3.29071 5.46066 -3.29071 59.6578 25.8006 5.46066 25.8006 41.3756 GPRESSAVG: 43208000 -112.113 -3.98085 4.78307 -3.55318 60.6906 25.6204 6.6454 26.3311 40.9661 TIMING: 43208000 CPU: 41925.9, 0.00929432/step Wall: 41925.9, 0.00929432/step, 17.5353 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43208000 1898.8008 10320.7201 6922.2232 85.8154 -81291.4653 554.7371 0.0000 0.0000 24472.5780 -37036.5908 311.0007 -61509.1688 -36858.7117 309.4141 -242.4754 -202.3915 351757.1145 -3.5741 -3.4854 PRESSURE: 43208500 29.5869 -259.011 108.41 -259.011 -339.064 -351.329 108.41 -351.329 -14.0072 GPRESSURE: 43208500 -25.3337 -91.9814 175.543 -156.5 -149.631 -212.324 113.519 -419.242 -103.669 PRESSAVG: 43208500 -29.8441 19.4202 -3.75371 19.4202 29.8576 -106.207 -3.75371 -106.207 -12.6044 GPRESSAVG: 43208500 -32.2368 20.3637 -3.95191 20.9233 30.9498 -105.124 -2.07363 -105.585 -12.5043 TIMING: 43208500 CPU: 41930.6, 0.00927017/step Wall: 41930.6, 0.00927017/step, 17.4884 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43208500 1873.2147 10515.5862 6894.8863 100.4668 -81276.1314 628.1263 0.0000 0.0000 24266.7659 -36997.0852 308.3852 -61263.8511 -36815.1101 310.3632 -107.8281 -92.8778 350775.2489 -4.1970 -4.5971 LDB: ============= START OF LOAD BALANCING ============== 41936.7 LDB: ============== END OF LOAD BALANCING =============== 41936.7 LDB: =============== DONE WITH MIGRATION ================ 41936.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41937.1 LDB: Largest compute 3084 load 0.044325 is 13.5% of average load 0.327771 LDB: Average compute 0.011208 is 3.4% of average load 0.327771 LDB: TIME 41937.1 LOAD: AVG 0.327771 MAX 0.359303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41937.1 LOAD: AVG 0.327771 MAX 0.359303 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41937.1 LOAD: AVG 0.327771 MAX 0.345029 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41937.1 LDB: =============== DONE WITH MIGRATION ================ 41937.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43209000 -515.17 452.672 -12.323 452.672 226.794 -94.9571 -12.323 -94.9571 254.515 GPRESSURE: 43209000 -375.482 267.684 87.2963 484.27 168.269 -125.521 61.6745 -186.344 262.424 PRESSAVG: 43209000 -54.1695 -18.7368 -10.6984 -18.7368 49.7151 -7.89213 -10.6984 -7.89213 -4.23584 GPRESSAVG: 43209000 -52.9541 -19.5926 -11.3008 -17.7568 48.5528 -8.88643 -10.5613 -9.63649 -4.36408 TIMING: 43209000 CPU: 41935.2, 0.00930923/step Wall: 41935.2, 0.00930923/step, 17.5608 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43209000 1890.3070 10504.2538 6910.2138 81.2286 -81564.8388 857.8688 0.0000 0.0000 24555.6392 -36765.3276 312.0563 -61320.9668 -36593.4020 311.1767 -11.2871 18.4038 350417.8087 -2.8967 -2.9218 PRESSURE: 43209500 498.194 28.1214 331.819 28.1214 381.189 111.519 331.819 111.519 -92.228 GPRESSURE: 43209500 506.486 -17.9077 235.423 167.928 402.116 87.7255 330.589 140.141 18.7303 PRESSAVG: 43209500 11.3484 -8.45084 -16.9582 -8.45084 -42.638 23.1137 -16.9582 23.1137 27.6613 GPRESSAVG: 43209500 12.1546 -7.56864 -14.8174 -9.5107 -41.2707 23.2157 -19.155 21.2868 28.6994 TIMING: 43209500 CPU: 41939.8, 0.00923939/step Wall: 41939.8, 0.00923939/step, 17.4278 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43209500 1849.9970 10452.7746 6941.3114 95.0363 -81369.0939 796.7652 0.0000 0.0000 24319.5765 -36913.6330 309.0563 -61233.2095 -36736.6977 311.0783 262.3852 309.1108 349979.5703 -1.2094 -0.1389 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 50.5822 203.479 99.3559 203.479 90.6507 -171.792 99.3559 -171.792 -91.2946 GPRESSURE: 43210000 131.53 186.449 183.698 75.2805 146.126 -167.292 158.715 -319.681 -141.671 PRESSAVG: 43210000 16.1931 -32.4515 -3.79177 -32.4515 -22.77 -38.2689 -3.79177 -38.2689 -9.72675 GPRESSAVG: 43210000 16.5789 -30.7091 -3.63326 -31.9991 -23.6631 -37.1711 -5.73677 -37.2545 -9.23056 TIMING: 43210000 CPU: 41944.5, 0.00935738/step Wall: 41944.5, 0.00935738/step, 17.6491 hours remaining, 3901.652344 MB of memory 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 1842.3088 10429.9168 6961.0274 97.3974 -81582.4403 719.8442 0.0000 0.0000 24486.9939 -37044.9518 311.1839 -61531.9457 -36864.3811 309.5669 16.6461 45.3287 350629.5865 -5.4346 -5.4383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43210000 PRESSURE: 43210500 135.303 -298.663 23.3667 -298.663 369.471 -55.2463 23.3667 -55.2463 199.929 GPRESSURE: 43210500 79.9962 -255.742 64.8532 -364.889 409.229 4.71515 -171.666 14.3945 255.894 PRESSAVG: 43210500 17.9606 10.8571 -62.499 10.8571 38.2921 21.4044 -62.499 21.4044 25.9605 GPRESSAVG: 43210500 18.6762 10.596 -63.7364 9.34099 39.2024 23.2502 -61.1306 21.6622 26.0692 TIMING: 43210500 CPU: 41949.2, 0.00929957/step Wall: 41949.2, 0.00929957/step, 17.5387 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43210500 1874.9561 10497.9216 6955.2883 90.5024 -81380.2694 571.5469 0.0000 0.0000 24258.5967 -37131.4573 308.2814 -61390.0540 -36957.1756 310.2899 234.9010 248.3729 348259.7625 27.4044 27.9826 LDB: ============= START OF LOAD BALANCING ============== 41951.6 LDB: ============== END OF LOAD BALANCING =============== 41951.6 LDB: =============== DONE WITH MIGRATION ================ 41951.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41952 LDB: Largest compute 454 load 0.041832 is 12.7% of average load 0.329752 LDB: Average compute 0.011284 is 3.4% of average load 0.329752 LDB: TIME 41952 LOAD: AVG 0.329752 MAX 0.369479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41952 LOAD: AVG 0.329752 MAX 0.369479 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41952 LOAD: AVG 0.329752 MAX 0.347621 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41952 LDB: =============== DONE WITH MIGRATION ================ 41952 Info: useSync: 1 useProxySync: 0 PRESSURE: 43211000 -55.5917 180.033 367.713 180.033 14.9082 294.147 367.713 294.147 -314.185 GPRESSURE: 43211000 45.3423 44.6875 176.807 -11.2357 -185.432 432.924 291.142 315.797 -146.775 PRESSAVG: 43211000 32.904 -2.01617 17.0719 -2.01617 -4.6627 21.5611 17.0719 21.5611 10.5422 GPRESSAVG: 43211000 32.9664 -2.71667 17.6478 -2.73406 -5.04263 20.8514 17.2321 21.5971 12.329 TIMING: 43211000 CPU: 41953.8, 0.00932827/step Wall: 41953.8, 0.00932827/step, 17.5916 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43211000 1930.5678 10529.2244 6953.6335 86.4982 -81572.8548 605.3377 0.0000 0.0000 24579.0426 -36888.5506 312.3537 -61467.5932 -36718.4223 310.0633 -118.2895 -95.6215 349850.0200 12.9278 13.4176 PRESSURE: 43211500 -612.397 -123.061 72.3582 -123.061 -237.366 33.0544 72.3582 33.0544 -499.989 GPRESSURE: 43211500 -699.865 -121.769 82.4302 -172.797 -233.813 82.4095 102.129 123.829 -355.525 PRESSAVG: 43211500 9.26605 -40.3889 -0.253448 -40.3889 -15.3311 -7.2241 -0.253448 -7.2241 -22.0195 GPRESSAVG: 43211500 10.2628 -39.3418 0.53636 -38.7504 -15.7678 -4.292 -2.75454 -10.3333 -21.2726 TIMING: 43211500 CPU: 41958.5, 0.00929674/step Wall: 41958.5, 0.00929674/step, 17.5308 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43211500 1977.2791 10494.9074 6936.7050 73.6044 -81488.9194 553.4452 0.0000 0.0000 24518.9380 -36934.0402 311.5899 -61452.9782 -36752.6648 310.1870 -449.9173 -429.7343 349243.0910 -9.3615 -8.9259 PRESSURE: 43212000 -538.305 -143.365 -56.3587 -143.365 -123.194 70.1195 -56.3587 70.1195 -520.155 GPRESSURE: 43212000 -363.986 -227.619 -23.6304 -144.795 -250.358 172.341 -7.24327 48.4359 -507.641 PRESSAVG: 43212000 -5.46298 16.5629 86.1375 16.5629 -18.9487 -31.3817 86.1375 -31.3817 19.7023 GPRESSAVG: 43212000 -5.08718 17.0706 86.0274 17.8343 -20.7653 -30.8192 86.4251 -30.8855 20.0072 TIMING: 43212000 CPU: 41963.1, 0.00931013/step Wall: 41963.1, 0.00931013/step, 17.5548 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43212000 1876.3796 10545.0923 6963.4886 88.7311 -81488.3075 640.1835 0.0000 0.0000 24430.8453 -36943.5873 310.4704 -61374.4325 -36769.1392 311.1528 -393.8846 -373.9951 351653.0386 -1.5698 -1.9484 LDB: ============= START OF LOAD BALANCING ============== 41966.5 LDB: ============== END OF LOAD BALANCING =============== 41966.5 LDB: =============== DONE WITH MIGRATION ================ 41966.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41966.9 LDB: Largest compute 798 load 0.042009 is 12.8% of average load 0.327533 LDB: Average compute 0.011197 is 3.4% of average load 0.327533 LDB: TIME 41966.9 LOAD: AVG 0.327533 MAX 0.354678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41966.9 LOAD: AVG 0.327533 MAX 0.354678 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41966.9 LOAD: AVG 0.327533 MAX 0.344664 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41966.9 LDB: =============== DONE WITH MIGRATION ================ 41966.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43212500 347.563 67.608 -128.952 67.608 -145.69 170.598 -128.952 170.598 -376.868 GPRESSURE: 43212500 367.259 156.452 -307.749 -27.5872 -213.403 102.685 5.69277 59.4098 -247.073 PRESSAVG: 43212500 -41.7703 54.6871 25.3064 54.6871 57.2362 7.88575 25.3064 7.88575 23.9801 GPRESSAVG: 43212500 -43.0523 58.2675 26.5729 53.6925 55.0325 5.35935 23.1095 10.3658 24.3376 TIMING: 43212500 CPU: 41967.8, 0.00933131/step Wall: 41967.8, 0.00933131/step, 17.5934 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43212500 1858.5579 10385.8193 6910.1173 84.7596 -81232.4192 492.8147 0.0000 0.0000 24346.0990 -37154.2514 309.3934 -61500.3504 -36972.2912 309.8656 -58.3316 -31.0722 349896.3993 13.1487 12.1059 PRESSURE: 43213000 -138.16 -238.269 -164.399 -238.269 530.175 621.678 -164.399 621.678 633.946 GPRESSURE: 43213000 -15.3239 -208.325 -199.924 -359.98 446.099 542.692 19.5643 732.794 653.508 PRESSAVG: 43213000 -24.2216 -7.98467 25.1859 -7.98467 37.9808 -8.36568 25.1859 -8.36568 -6.79186 GPRESSAVG: 43213000 -23.0364 -9.08484 24.796 -6.27082 38.0384 -7.14386 23.674 -7.43774 -7.29645 TIMING: 43213000 CPU: 41972.5, 0.00931857/step Wall: 41972.5, 0.00931857/step, 17.5681 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43213000 1871.2936 10364.6277 6953.2351 91.3155 -81838.3539 862.6750 0.0000 0.0000 24389.2877 -37305.9193 309.9422 -61695.2070 -37133.4246 309.6102 341.9871 361.4279 349578.5647 2.3224 2.5685 PRESSURE: 43213500 461.671 -41.4513 -148.206 -41.4513 264.109 -213.665 -148.206 -213.665 231.425 GPRESSURE: 43213500 233.966 51.8624 -207.096 52.8482 530.158 -166.201 -79.7947 -279.578 259.076 PRESSAVG: 43213500 -55.4458 50.8071 -27.7091 50.8071 122.091 -16.5678 -27.7091 -16.5678 18.6146 GPRESSAVG: 43213500 -56.2834 52.1083 -28.2967 51.2914 122.335 -15.842 -26.6756 -16.6425 18.5585 TIMING: 43213500 CPU: 41977.2, 0.00939233/step Wall: 41977.2, 0.00939233/step, 17.7059 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43213500 1928.7874 10382.0387 6971.8405 89.8484 -81499.0594 669.0159 0.0000 0.0000 24318.5555 -37138.9731 309.0434 -61457.5286 -36951.4155 310.0132 319.0681 341.0664 349991.3219 28.4199 28.2035 LDB: ============= START OF LOAD BALANCING ============== 41981.5 LDB: ============== END OF LOAD BALANCING =============== 41981.5 LDB: =============== DONE WITH MIGRATION ================ 41981.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41981.9 LDB: Largest compute 3084 load 0.042190 is 12.8% of average load 0.329792 LDB: Average compute 0.011237 is 3.4% of average load 0.329792 LDB: TIME 41981.9 LOAD: AVG 0.329792 MAX 0.350603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41981.9 LOAD: AVG 0.329792 MAX 0.350603 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41981.9 LOAD: AVG 0.329792 MAX 0.347546 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41981.9 LDB: =============== DONE WITH MIGRATION ================ 41981.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43214000 -323.082 224.251 -280.454 224.251 -25.0983 -54.2469 -280.454 -54.2469 -270.961 GPRESSURE: 43214000 -439.395 314.088 -350.843 34.8154 51.9119 -103.326 -139.83 27.7913 -92.8811 PRESSAVG: 43214000 -5.26845 42.0076 0.00332556 42.0076 -24.0863 -5.12617 0.0033256 -5.12617 -2.83507 GPRESSAVG: 43214000 -5.85001 41.9795 0.146924 39.4852 -23.7447 -3.95394 2.05518 -5.53556 -2.09703 TIMING: 43214000 CPU: 41981.8, 0.00936844/step Wall: 41981.8, 0.00936844/step, 17.6595 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43214000 1924.0374 10452.5325 6958.9745 85.8754 -81200.0539 562.2090 0.0000 0.0000 24352.1612 -36864.2640 309.4704 -61216.4252 -36677.9614 310.2776 -206.3801 -160.1213 351286.8246 -10.7299 -10.5639 PRESSURE: 43214500 327.304 105.607 -6.43522 105.607 -37.5092 -166.983 -6.43522 -166.983 -90.1401 GPRESSURE: 43214500 356.924 146.986 20.5913 64.6636 -38.8447 62.2671 -15.8833 -49.629 -23.7248 PRESSAVG: 43214500 33.2651 -42.0123 5.3253 -42.0123 -44.3749 -42.7713 5.3253 -42.7713 -3.91492 GPRESSAVG: 43214500 33.2002 -40.6768 6.1215 -42.6626 -43.3006 -43.9127 3.8526 -40.3953 -4.89514 TIMING: 43214500 CPU: 41986.5, 0.0093008/step Wall: 41986.5, 0.0093008/step, 17.5307 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43214500 1943.3030 10555.6743 6876.6203 87.4128 -81440.2678 777.5234 0.0000 0.0000 24346.7524 -36852.9816 309.4017 -61199.7340 -36662.8386 311.2490 66.5514 98.1182 351098.5097 -5.0083 -4.9985 WRITING COORDINATES TO DCD FILE AT STEP 43215000 WRITING COORDINATES TO RESTART FILE AT STEP 43215000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43215000 389.318 214.098 11.8553 214.098 467.01 -221.08 11.8553 -221.08 72.2772 GPRESSURE: 43215000 394.879 203.306 85.7552 122.16 510.799 -367.172 124.759 -339.99 54.9865 PRESSAVG: 43215000 -12.3592 18.8193 44.6134 18.8193 -7.32217 -4.35261 44.6134 -4.35261 27.853 GPRESSAVG: 43215000 -11.5836 18.2167 42.6236 20.0646 -7.2327 -4.75706 45.4073 -6.33994 28.3703 TIMING: 43215000 CPU: 41991.2, 0.00934803/step Wall: 41991.2, 0.00934803/step, 17.6184 hours remaining, 3901.652344 MB of memory 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 1848.3777 10393.8029 6913.3837 85.3027 -81411.6604 708.7500 0.0000 0.0000 24318.0431 -37144.0002 309.0369 -61462.0433 -36958.1923 310.5807 309.5353 320.2215 350154.6481 2.7239 3.1847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43215000 WRITING VELOCITIES TO RESTART FILE AT STEP 43215000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 41996.4 LDB: ============== END OF LOAD BALANCING =============== 41996.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41996.4 LDB: ============= START OF LOAD BALANCING ============== 41996.8 LDB: Largest compute 454 load 0.044646 is 13.6% of average load 0.328668 LDB: Average compute 0.011261 is 3.4% of average load 0.328668 LDB: TIME 41996.8 LOAD: AVG 0.328668 MAX 0.352099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 41996.8 LOAD: AVG 0.328668 MAX 0.352099 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 41996.8 LOAD: AVG 0.328668 MAX 0.346423 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 41996.8 LDB: =============== DONE WITH MIGRATION ================ 41996.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43215500 -232.902 -140.67 174.923 -140.67 -176.269 -215.264 174.923 -215.264 30.1411 GPRESSURE: 43215500 -136.359 -42.0896 46.0575 -219.057 -136.296 -168.279 129.231 -293.039 11.3428 PRESSAVG: 43215500 12.66 51.352 -29.191 51.352 -17.0523 24.5007 -29.191 24.5007 -1.86708 GPRESSAVG: 43215500 12.8595 49.3203 -29.6465 49.6593 -18.2781 25.9562 -31.3834 24.667 -1.24889 TIMING: 43215500 CPU: 41995.8, 0.00936586/step Wall: 41995.8, 0.00936586/step, 17.6508 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43215500 1911.0095 10223.2705 6928.6221 90.7377 -81155.7889 429.7686 0.0000 0.0000 24460.1691 -37112.2115 310.8430 -61572.3806 -36937.6952 308.9408 -126.3432 -87.1040 351336.5441 -2.0864 -2.2225 PRESSURE: 43216000 -660.59 94.0404 -80.0915 94.0404 378.622 -506.616 -80.0915 -506.616 129.724 GPRESSURE: 43216000 -463.802 89.0659 24.2952 54.6939 279.853 -522.142 3.1955 -527.609 123.186 PRESSAVG: 43216000 -22.8305 10.831 -80.5713 10.831 48.1139 -33.2985 -80.5713 -33.2985 2.73381 GPRESSAVG: 43216000 -21.9386 8.9073 -82.4633 11.3584 47.7811 -33.2392 -79.3013 -32.5697 4.95913 TIMING: 43216000 CPU: 42000.5, 0.00931058/step Wall: 42000.5, 0.00931058/step, 17.5453 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43216000 1912.8484 10423.9367 6927.8354 96.6764 -81430.7937 648.2486 0.0000 0.0000 24375.1157 -37046.1325 309.7621 -61421.2482 -36868.8789 309.4684 -50.7481 -20.2544 351430.9877 9.3391 10.2672 PRESSURE: 43216500 -267.018 -147.202 186.714 -147.202 -112.584 29.3211 186.714 29.3211 -0.594025 GPRESSURE: 43216500 -149.858 -155.891 286.379 -152.989 -200.716 53.3112 196.786 133.482 45.5442 PRESSAVG: 43216500 -19.8781 14.9631 -5.49062 14.9631 38.0005 42.6057 -5.49062 42.6057 14.1024 GPRESSAVG: 43216500 -20.1567 14.3014 -5.12151 13.2341 38.4716 40.28 -4.62338 43.8811 14.6952 TIMING: 43216500 CPU: 42005.1, 0.00925496/step Wall: 42005.1, 0.00925496/step, 17.4392 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43216500 1855.8344 10439.4617 6936.0879 82.1445 -81425.6864 756.0375 0.0000 0.0000 24414.0682 -36942.0522 310.2572 -61356.1204 -36764.6178 310.4895 -126.7321 -101.6767 351332.0041 10.7416 11.0034 LDB: ============= START OF LOAD BALANCING ============== 42011.3 LDB: ============== END OF LOAD BALANCING =============== 42011.3 LDB: =============== DONE WITH MIGRATION ================ 42011.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42011.7 LDB: Largest compute 3084 load 0.044388 is 13.5% of average load 0.328517 LDB: Average compute 0.011253 is 3.4% of average load 0.328517 LDB: TIME 42011.7 LOAD: AVG 0.328517 MAX 0.352295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42011.7 LOAD: AVG 0.328517 MAX 0.352295 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42011.7 LOAD: AVG 0.328517 MAX 0.346249 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42011.7 LDB: =============== DONE WITH MIGRATION ================ 42011.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43217000 -519.851 89.2467 -22.8868 89.2467 82.3607 -131.667 -22.8868 -131.667 -18.6037 GPRESSURE: 43217000 -398.925 148.794 -184.173 -96.8396 62.3488 -107.392 -41.5377 -85.2027 -53.6362 PRESSAVG: 43217000 33.0458 29.3134 -36.9829 29.3134 -63.6791 57.9807 -36.9829 57.9807 2.94688 GPRESSAVG: 43217000 34.8918 29.8574 -35.1407 27.6656 -63.5185 59.2333 -37.0809 57.2993 3.12814 TIMING: 43217000 CPU: 42009.8, 0.00933893/step Wall: 42009.8, 0.00933893/step, 17.5961 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43217000 1895.7114 10542.3302 6948.2175 96.0718 -81010.6048 356.5201 0.0000 0.0000 24325.1900 -36846.5638 309.1277 -61171.7538 -36668.2122 310.9515 -152.0314 -130.0707 350610.2415 -9.2288 -8.4995 PRESSURE: 43217500 -306.337 70.7992 -37.525 70.7992 200.4 44.5041 -37.525 44.5041 328.034 GPRESSURE: 43217500 -237.025 -55.9693 -27.857 116.017 200.542 226.773 -130.602 128.1 338.118 PRESSAVG: 43217500 38.7966 8.79254 -14.9105 8.79254 -10.3462 -17.7149 -14.9105 -17.7149 -8.62063 GPRESSAVG: 43217500 38.4432 7.73543 -13.764 9.58743 -11.7173 -20.1178 -15.2614 -16.0255 -7.19185 TIMING: 43217500 CPU: 42014.4, 0.00922256/step Wall: 42014.4, 0.00922256/step, 17.3756 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43217500 1914.7922 10447.6036 6870.7947 77.3455 -81576.5647 760.0371 0.0000 0.0000 24508.6668 -36997.3247 311.4593 -61505.9915 -36829.6552 310.2947 74.0325 100.5447 349630.0639 6.6099 6.5114 PRESSURE: 43218000 -398.521 -288.871 44.9772 -288.871 -267.631 184.123 44.9772 184.123 632.683 GPRESSURE: 43218000 -394.179 -196.703 47.0991 -169.57 -342.461 112.089 28.8928 245.945 737.385 PRESSAVG: 43218000 -15.7262 -73.4911 36.601 -73.4911 13.1422 41.7788 36.601 41.7788 -20.8107 GPRESSAVG: 43218000 -16.3356 -75.1447 35.0546 -73.8067 15.1131 42.5511 35.7447 39.8988 -18.7991 TIMING: 43218000 CPU: 42019, 0.00921023/step Wall: 42019, 0.00921023/step, 17.351 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43218000 1919.4368 10350.6005 6935.2986 79.5150 -81603.7850 831.5764 0.0000 0.0000 24451.8135 -37035.5442 310.7368 -61487.3577 -36861.4032 309.8955 -11.1565 0.2485 351586.1221 -7.7982 -6.6738 PRESSURE: 43218500 249.133 -220.244 -176.158 -220.244 237.574 324.394 -176.158 324.394 -267.03 GPRESSURE: 43218500 195.063 -128.482 -320.002 -144.678 224.076 247.034 -216.228 83.1322 -113.027 PRESSAVG: 43218500 16.9647 -31.1005 -0.791241 -31.1005 20.373 24.8063 -0.791241 24.8063 40.7465 GPRESSAVG: 43218500 19.1768 -30.0747 -0.0840353 -31.6042 20.2044 23.6896 -0.615638 24.5977 40.0986 TIMING: 43218500 CPU: 42023.6, 0.00924558/step Wall: 42023.6, 0.00924558/step, 17.4164 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43218500 1886.0806 10523.4943 6891.8788 89.2676 -81296.4368 480.8579 0.0000 0.0000 24570.5496 -36854.3079 312.2457 -61424.8575 -36672.3398 310.0137 73.2254 102.0373 350591.2584 26.0281 26.4933 LDB: ============= START OF LOAD BALANCING ============== 42026.1 LDB: ============== END OF LOAD BALANCING =============== 42026.1 LDB: =============== DONE WITH MIGRATION ================ 42026.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42026.5 LDB: Largest compute 3084 load 0.042582 is 12.9% of average load 0.329052 LDB: Average compute 0.011221 is 3.4% of average load 0.329052 LDB: TIME 42026.5 LOAD: AVG 0.329052 MAX 0.354334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42026.5 LOAD: AVG 0.329052 MAX 0.354334 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42026.5 LOAD: AVG 0.329052 MAX 0.346725 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42026.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42026.5 PRESSURE: 43219000 -201.924 201.676 -295.168 201.676 25.6409 99.3655 -295.168 99.3655 219.605 GPRESSURE: 43219000 -95.9962 357.168 -358.739 127.479 2.39729 109.998 -190.251 -57.5712 157.793 PRESSAVG: 43219000 3.37065 12.7564 -0.58863 12.7564 30.0926 -19.0596 -0.588629 -19.0596 5.54357 GPRESSAVG: 43219000 2.01252 13.071 0.780403 13.4303 29.9187 -16.6422 0.597604 -20.6024 6.45988 TIMING: 43219000 CPU: 42028.3, 0.00927959/step Wall: 42028.3, 0.00927959/step, 17.4791 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43219000 1908.4189 10500.8500 6934.1767 95.5509 -81190.8618 597.8463 0.0000 0.0000 24466.4078 -36687.6112 310.9223 -61154.0190 -36506.0574 310.8372 14.4404 21.3981 350456.2203 13.0023 12.7970 PRESSURE: 43219500 -210.559 -202.042 315.697 -202.042 167.627 -129.985 315.697 -129.985 67.663 GPRESSURE: 43219500 -137.144 -199.052 294.555 -277.833 314.395 -325.05 264.911 -145.36 -80.7198 PRESSAVG: 43219500 17.0236 -7.09173 73.1955 -7.09173 29.2781 -16.4636 73.1955 -16.4636 13.3903 GPRESSAVG: 43219500 18.4675 -5.23369 73.1209 -9.45807 25.9244 -16.9728 73.0598 -16.1861 14.4559 TIMING: 43219500 CPU: 42032.9, 0.00926785/step Wall: 42032.9, 0.00926785/step, 17.4557 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43219500 1946.4872 10277.5714 6936.5725 99.2561 -81349.7453 693.7821 0.0000 0.0000 24557.1514 -36838.9245 312.0755 -61396.0759 -36667.8204 310.7917 8.2435 32.1770 351460.3837 19.8973 19.6159 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 610.018 150.778 237.073 150.778 18.1268 193.447 237.073 193.447 531.009 GPRESSURE: 43220000 523.476 126.509 231.009 84.1084 76.54 -104.86 223.701 62.4938 543.386 PRESSAVG: 43220000 -34.7912 22.2192 0.64939 22.2192 56.754 -33.0232 0.64939 -33.0232 -1.54695 GPRESSAVG: 43220000 -33.2627 22.7919 1.87086 23.6511 57.58 -32.1927 -0.521338 -31.8482 -2.96846 TIMING: 43220000 CPU: 42037.6, 0.00934083/step Wall: 42037.6, 0.00934083/step, 17.5919 hours remaining, 3901.652344 MB of memory 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 1915.8171 10480.3881 6937.9599 89.2146 -81607.9884 822.0409 0.0000 0.0000 24364.8282 -36997.7394 309.6314 -61362.5677 -36829.9743 310.0475 386.3845 381.1338 350620.2222 6.8053 7.1163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43220000 LDB: ============= START OF LOAD BALANCING ============== 42041 LDB: ============== END OF LOAD BALANCING =============== 42041 LDB: =============== DONE WITH MIGRATION ================ 42041 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42041.4 LDB: Largest compute 3083 load 0.045563 is 13.9% of average load 0.327675 LDB: Average compute 0.011205 is 3.4% of average load 0.327675 LDB: TIME 42041.4 LOAD: AVG 0.327675 MAX 0.361302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42041.4 LOAD: AVG 0.327675 MAX 0.361302 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42041.4 LOAD: AVG 0.327675 MAX 0.345015 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42041.4 LDB: =============== DONE WITH MIGRATION ================ 42041.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43220500 29.504 21.2085 -110.467 21.2085 -525.908 177.631 -110.467 177.631 -347.059 GPRESSURE: 43220500 -75.3296 -39.3756 -311.618 103.998 -420.557 227.311 -39.7993 142.526 -252.992 PRESSAVG: 43220500 3.19078 11.8207 16.7844 11.8207 -15.4267 19.963 16.7844 19.963 -32.1554 GPRESSAVG: 43220500 3.55294 9.70396 16.9909 12.398 -17.9703 21.0924 18.3896 20.2437 -32.2511 TIMING: 43220500 CPU: 42042.2, 0.00929515/step Wall: 42042.2, 0.00929515/step, 17.5046 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43220500 1909.6310 10628.1947 6815.2335 94.1389 -81265.8098 599.2307 0.0000 0.0000 24319.4680 -36899.9130 309.0550 -61219.3810 -36727.4617 309.9542 -281.1544 -249.6260 352200.7507 -14.7971 -15.5561 PRESSURE: 43221000 -548.913 5.26986 385.538 5.26986 -141.265 -38.8626 385.538 -38.8626 -493.663 GPRESSURE: 43221000 -548.779 -37.4514 351.456 -262.915 -82.0381 -28.1655 439.169 28.4263 -489.904 PRESSAVG: 43221000 -28.1088 13.8698 34.6678 13.8698 17.3847 -23.5452 34.6678 -23.5452 -7.09537 GPRESSAVG: 43221000 -28.7088 15.8196 33.7743 14.0524 18.1878 -20.7205 35.4989 -22.2574 -7.70074 TIMING: 43221000 CPU: 42046.9, 0.0093038/step Wall: 42046.9, 0.0093038/step, 17.5196 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43221000 1952.3266 10456.9479 6884.0019 95.4509 -81232.4130 549.6281 0.0000 0.0000 24326.3601 -36967.6975 309.1425 -61294.0575 -36792.0331 311.3026 -394.6138 -373.5738 352189.8611 -5.9398 -6.0739 PRESSURE: 43221500 -735.957 -50.5492 100.36 -50.5492 -166.864 -35.0603 100.36 -35.0603 -346.243 GPRESSURE: 43221500 -554.221 110.654 104.416 -158.48 -206.538 -107.468 103.621 8.77145 -384.185 PRESSAVG: 43221500 2.02889 22.8461 -25.4219 22.8461 41.8682 42.5103 -25.4219 42.5103 13.3384 GPRESSAVG: 43221500 4.30007 20.6182 -24.6071 23.0605 42.7023 40.6855 -26.7354 42.8542 13.599 TIMING: 43221500 CPU: 42051.6, 0.00935471/step Wall: 42051.6, 0.00935471/step, 17.6141 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43221500 1922.9160 10494.8020 6915.1563 79.9936 -81291.6945 489.7792 0.0000 0.0000 24372.0993 -37016.9481 309.7238 -61389.0473 -36841.9347 310.5940 -416.3546 -381.6479 351020.0538 19.0785 20.2004 LDB: ============= START OF LOAD BALANCING ============== 42055.9 LDB: ============== END OF LOAD BALANCING =============== 42055.9 LDB: =============== DONE WITH MIGRATION ================ 42055.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42056.3 LDB: Largest compute 3083 load 0.041985 is 12.7% of average load 0.329710 LDB: Average compute 0.011235 is 3.4% of average load 0.329710 LDB: TIME 42056.3 LOAD: AVG 0.32971 MAX 0.350872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42056.3 LOAD: AVG 0.32971 MAX 0.350872 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42056.3 LOAD: AVG 0.32971 MAX 0.347621 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42056.3 LDB: =============== DONE WITH MIGRATION ================ 42056.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43222000 -112.327 89.9528 125.756 89.9528 -228.531 5.77804 125.756 5.77804 328.506 GPRESSURE: 43222000 -101.642 60.6702 -1.63344 38.2233 -119.463 -45.035 18.7669 51.4706 249.31 PRESSAVG: 43222000 -94.372 2.22031 -41.6488 2.22031 29.243 -72.3122 -41.6488 -72.3122 0.0343603 GPRESSAVG: 43222000 -98.1123 1.82872 -42.5186 1.98563 31.1813 -73.1201 -42.6376 -72.0945 -0.123075 TIMING: 43222000 CPU: 42056.2, 0.00932749/step Wall: 42056.2, 0.00932749/step, 17.5616 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43222000 1894.6850 10444.1076 6857.3117 87.2573 -81486.9825 700.5864 0.0000 0.0000 24470.2792 -37032.7552 310.9715 -61503.0344 -36846.7065 310.8374 -4.1176 9.4016 351129.5242 -21.6982 -22.3514 PRESSURE: 43222500 212.111 -329.646 371.143 -329.646 61.4925 191.937 371.143 191.937 187.838 GPRESSURE: 43222500 242.68 -288.094 327.593 -285.675 47.6032 185.507 119.759 180.633 273.175 PRESSAVG: 43222500 -25.0396 -17.2508 -54.8618 -17.2508 19.929 -17.3783 -54.8618 -17.3783 -0.217222 GPRESSAVG: 43222500 -23.8353 -16.9391 -54.4826 -16.301 18.8626 -17.2736 -55.7542 -17.4731 0.218585 TIMING: 43222500 CPU: 42060.9, 0.00927972/step Wall: 42060.9, 0.00927972/step, 17.4704 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43222500 1904.5806 10355.0788 6954.2291 91.1244 -81429.0627 626.9752 0.0000 0.0000 24185.1899 -37311.8846 307.3485 -61497.0745 -37129.9825 310.0715 153.8139 187.8193 349839.9267 -1.7759 -1.5847 PRESSURE: 43223000 347.664 14.6343 6.46772 14.6343 254.519 -124.562 6.46772 -124.562 326.028 GPRESSURE: 43223000 326.702 -146.249 30.4798 133.591 416.57 42.4574 48.3757 -113.789 233.536 PRESSAVG: 43223000 -7.92928 -1.18119 16.5633 -1.18119 35.7689 16.3818 16.5633 16.3818 -13.7551 GPRESSAVG: 43223000 -6.24501 -3.27797 15.9471 -0.219057 34.681 16.083 15.7569 15.7107 -14.6898 TIMING: 43223000 CPU: 42065.5, 0.0093152/step Wall: 42065.5, 0.0093152/step, 17.5359 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43223000 1931.6764 10502.5103 6885.2720 83.8769 -81834.5775 855.5225 0.0000 0.0000 24372.4600 -37203.2594 309.7284 -61575.7195 -37030.0182 309.0794 309.4039 325.6024 349397.9962 4.6948 4.5820 LDB: ============= START OF LOAD BALANCING ============== 42070.8 LDB: ============== END OF LOAD BALANCING =============== 42070.8 LDB: =============== DONE WITH MIGRATION ================ 42070.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42071.2 LDB: Largest compute 3084 load 0.044043 is 13.3% of average load 0.330914 LDB: Average compute 0.011290 is 3.4% of average load 0.330914 LDB: TIME 42071.2 LOAD: AVG 0.330914 MAX 0.355867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42071.2 LOAD: AVG 0.330914 MAX 0.355867 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42071.2 LOAD: AVG 0.330914 MAX 0.348813 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42071.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42071.2 PRESSURE: 43223500 -101.525 -237.956 -187.675 -237.956 242.101 -222.925 -187.675 -222.925 17.1542 GPRESSURE: 43223500 25.7761 -200.256 -228.398 -127.531 177.846 -19.3195 -86.3324 -152.002 -26.7607 PRESSAVG: 43223500 46.8537 50.149 22.6417 50.149 39.7564 20.9872 22.6417 20.9872 4.94553 GPRESSAVG: 43223500 45.0088 48.5279 24.2671 49.5275 40.7129 20.2418 24.6963 22.1443 5.95891 TIMING: 43223500 CPU: 42070.2, 0.00931061/step Wall: 42070.2, 0.00931061/step, 17.5259 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43223500 1815.2634 10372.8859 6900.0864 89.3384 -81645.1862 636.2003 0.0000 0.0000 24499.6576 -37331.7543 311.3448 -61831.4119 -37142.1007 309.7648 52.5767 58.9537 349641.0569 30.5185 30.5602 PRESSURE: 43224000 -484.639 90.4629 -111.63 90.4629 -514.953 19.5706 -111.63 19.5706 -373.995 GPRESSURE: 43224000 -405.675 35.9796 -156.235 61.977 -527.037 52.2039 -50.5416 132.703 -385.614 PRESSAVG: 43224000 -26.7842 40.6297 36.1486 40.6297 -14.3624 -28.7636 36.1486 -28.7636 9.28045 GPRESSAVG: 43224000 -27.2686 42.0103 36.5276 39.5898 -15.5286 -27.0927 34.5258 -30.5777 8.98598 TIMING: 43224000 CPU: 42074.8, 0.00926126/step Wall: 42074.8, 0.00926126/step, 17.4318 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43224000 1908.6968 10482.4281 6856.4761 94.8814 -81182.4421 370.5639 0.0000 0.0000 24368.7886 -37100.6072 309.6817 -61469.3958 -36916.0566 309.7014 -457.8624 -439.4419 351851.1985 -10.6220 -11.2704 PRESSURE: 43224500 -474.102 590.35 3.33635 590.35 148.472 30.3296 3.33635 30.3296 -219.102 GPRESSURE: 43224500 -388.182 193.304 -64.9623 489.369 104.122 2.73774 -19.8987 -85.8416 -167.974 PRESSAVG: 43224500 -45.8027 3.38452 34.4564 3.38452 63.4757 23.3754 34.4564 23.3754 14.725 GPRESSAVG: 43224500 -46.5279 4.33772 33.0518 3.92563 65.298 21.9132 34.6811 24.9393 13.4653 TIMING: 43224500 CPU: 42079.4, 0.00927181/step Wall: 42079.4, 0.00927181/step, 17.4503 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43224500 1865.4854 10332.7921 6917.7408 88.1962 -81543.1844 801.1973 0.0000 0.0000 24214.4999 -37323.2727 307.7210 -61537.7725 -37147.9413 308.8813 -181.5773 -150.6782 350498.3106 10.7994 10.7451 LDB: ============= START OF LOAD BALANCING ============== 42085.6 LDB: ============== END OF LOAD BALANCING =============== 42085.6 LDB: =============== DONE WITH MIGRATION ================ 42085.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42086 LDB: Largest compute 1576 load 0.042615 is 12.9% of average load 0.329792 LDB: Average compute 0.011264 is 3.4% of average load 0.329792 LDB: TIME 42086 LOAD: AVG 0.329792 MAX 0.356666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42086 LOAD: AVG 0.329792 MAX 0.356666 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42086 LOAD: AVG 0.329792 MAX 0.347657 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42086 LDB: =============== DONE WITH MIGRATION ================ 42086 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43225000 WRITING COORDINATES TO RESTART FILE AT STEP 43225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43225000 -585.399 119.346 29.4104 119.346 56.3113 5.56635 29.4104 5.56635 -118.2 GPRESSURE: 43225000 -430.239 134.158 5.4258 152.453 32.1238 -29.6235 65.2988 17.8961 -165.799 PRESSAVG: 43225000 -20.7654 21.1093 27.2967 21.1093 8.76234 -24.2717 27.2967 -24.2717 1.71803 GPRESSAVG: 43225000 -18.7797 21.3058 27.7198 22.8932 8.04708 -23.2342 27.1829 -22.6132 0.788079 TIMING: 43225000 CPU: 42084.1, 0.00930429/step Wall: 42084.1, 0.00930429/step, 17.5102 hours remaining, 3901.652344 MB of memory 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 1871.8575 10525.1672 6935.6759 82.9190 -81441.6211 390.9791 0.0000 0.0000 24444.1684 -37190.8540 310.6397 -61635.0224 -37009.9532 308.6965 -215.7626 -187.9715 349461.8155 -3.4283 -3.3148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43225000 PRESSURE: 43225500 -13.0598 250.897 -212.698 250.897 -374.738 16.9856 -212.698 16.9856 -286.606 GPRESSURE: 43225500 -8.74304 111.418 -273.838 202.717 -374.263 112.637 -122.086 -24.2025 -263.387 PRESSAVG: 43225500 -17.855 -16.3382 -26.7159 -16.3382 73.0904 -6.03133 -26.7159 -6.03133 -12.9372 GPRESSAVG: 43225500 -17.2958 -16.944 -27.3202 -16.574 73.7814 -4.4507 -24.103 -6.76877 -12.5017 TIMING: 43225500 CPU: 42088.7, 0.00921892/step Wall: 42088.7, 0.00921892/step, 17.3482 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43225500 1934.7397 10448.7893 6954.7556 112.4325 -81880.4660 682.7405 0.0000 0.0000 24312.7826 -37434.2258 308.9700 -61747.0083 -37258.6350 309.4687 -224.8010 -215.4643 349087.1350 14.0994 14.6613 PRESSURE: 43226000 -339.661 124.063 73.1479 124.063 232.208 -289.264 73.1479 -289.264 -194.711 GPRESSURE: 43226000 -308.338 156.959 -4.49383 71.4071 174.455 -348.394 -162.316 -278.873 -187.372 PRESSAVG: 43226000 33.1565 31.8069 -36.7068 31.8069 18.4517 -3.12099 -36.7068 -3.12099 -18.1469 GPRESSAVG: 43226000 34.0175 29.7124 -35.5892 31.5491 18.0993 -3.60158 -38.1371 -4.73445 -17.9826 TIMING: 43226000 CPU: 42093.3, 0.00925311/step Wall: 42093.3, 0.00925311/step, 17.4113 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43226000 1916.0514 10448.3662 6921.5153 81.0963 -81677.0176 752.2006 0.0000 0.0000 24546.1173 -37011.6705 311.9353 -61557.7878 -36826.9050 309.9931 -100.7214 -107.0850 350774.5754 11.1538 11.3781 PRESSURE: 43226500 151.403 -245.838 46.9482 -245.838 -139.269 -47.0535 46.9482 -47.0535 14.4539 GPRESSURE: 43226500 147.318 -326.509 42.9286 -137.896 -40.0699 -26.2027 -112.825 82.9498 -11.5745 PRESSAVG: 43226500 -34.803 28.1514 -70.2555 28.1514 45.9876 25.0354 -70.2555 25.0354 -1.15121 GPRESSAVG: 43226500 -34.636 28.8602 -71.4471 27.3805 45.5406 23.8441 -70.7233 28.1696 -1.82967 TIMING: 43226500 CPU: 42097.9, 0.0092119/step Wall: 42097.9, 0.0092119/step, 17.3324 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43226500 1856.2296 10541.5124 6897.9791 89.9395 -81507.5297 575.9983 0.0000 0.0000 24508.2925 -37037.5783 311.4546 -61545.8708 -36854.0712 310.1318 8.8626 31.8911 350279.0933 3.3445 3.0250 LDB: ============= START OF LOAD BALANCING ============== 42100.4 LDB: ============== END OF LOAD BALANCING =============== 42100.4 LDB: =============== DONE WITH MIGRATION ================ 42100.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42100.8 LDB: Largest compute 3084 load 0.039861 is 12.1% of average load 0.329378 LDB: Average compute 0.011208 is 3.4% of average load 0.329378 LDB: TIME 42100.8 LOAD: AVG 0.329378 MAX 0.353969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42100.8 LOAD: AVG 0.329378 MAX 0.353969 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42100.8 LOAD: AVG 0.329378 MAX 0.347295 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42100.8 LDB: =============== DONE WITH MIGRATION ================ 42100.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43227000 -358.265 143.446 -477.614 143.446 -130.085 -4.29448 -477.614 -4.29448 -100.493 GPRESSURE: 43227000 -143.635 126.608 -444.455 95.5474 -136.225 -32.3229 -420.978 47.2513 -262.204 PRESSAVG: 43227000 94.1724 0.0243801 -11.0452 0.0243801 -58.8135 -57.7466 -11.0452 -57.7466 2.33043 GPRESSAVG: 43227000 95.4267 -1.0592 -9.75337 1.20971 -59.4153 -55.8497 -11.67 -57.8445 1.29766 TIMING: 43227000 CPU: 42102.6, 0.00926804/step Wall: 42102.6, 0.00926804/step, 17.4368 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43227000 1867.3704 10373.2259 6885.9617 78.0733 -81530.5299 541.0314 0.0000 0.0000 24427.0410 -37357.8263 310.4220 -61784.8672 -37171.6993 310.0261 -196.2807 -180.6881 350595.7535 12.5631 12.4363 PRESSURE: 43227500 365.723 113.057 10.4467 113.057 74.1449 -35.0266 10.4467 -35.0266 78.4917 GPRESSURE: 43227500 293.055 72.2899 -58.3219 15.7385 203.887 -80.403 183.081 -51.2384 102.474 PRESSAVG: 43227500 81.332 -22.7414 -67.0335 -22.7414 -65.0249 17.5993 -67.0335 17.5993 -13.2072 GPRESSAVG: 43227500 80.5713 -23.795 -67.8701 -22.1596 -62.7551 17.8524 -64.6796 16.9053 -14.0637 TIMING: 43227500 CPU: 42107.2, 0.00932957/step Wall: 42107.2, 0.00932957/step, 17.5513 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43227500 1916.0990 10388.1975 6859.0705 100.4460 -81619.5497 745.5318 0.0000 0.0000 24242.5612 -37367.6438 308.0776 -61610.2050 -37191.1455 309.3902 172.7866 199.8055 350674.1854 1.0333 1.2509 PRESSURE: 43228000 -614.935 -32.2384 -106.445 -32.2384 -870.879 -84.4484 -106.445 -84.4484 -727.429 GPRESSURE: 43228000 -653.529 -43.1863 -250.038 -130.864 -743.535 -63.2781 121.058 62.3443 -776.289 PRESSAVG: 43228000 41.3018 11.052 -7.07398 11.052 -29.4018 -32.2767 -7.07398 -32.2767 20.6652 GPRESSAVG: 43228000 42.0421 9.46169 -8.02635 11.829 -29.8176 -32.0154 -8.18349 -32.7317 19.2658 TIMING: 43228000 CPU: 42111.9, 0.00926916/step Wall: 42111.9, 0.00926916/step, 17.4363 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43228000 1918.2306 10394.9267 6899.5563 87.5687 -81488.8064 448.5045 0.0000 0.0000 24232.5824 -37507.4371 307.9508 -61740.0195 -37329.2277 308.8564 -737.7475 -724.4510 351688.6006 10.8551 10.4968 LDB: ============= START OF LOAD BALANCING ============== 42115.3 LDB: ============== END OF LOAD BALANCING =============== 42115.3 LDB: =============== DONE WITH MIGRATION ================ 42115.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42115.6 LDB: Largest compute 3264 load 0.041633 is 12.6% of average load 0.330336 LDB: Average compute 0.011255 is 3.4% of average load 0.330336 LDB: TIME 42115.6 LOAD: AVG 0.330336 MAX 0.351092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42115.6 LOAD: AVG 0.330336 MAX 0.351092 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42115.6 LOAD: AVG 0.330336 MAX 0.347469 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42115.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42115.7 PRESSURE: 43228500 643.652 -171.219 254.996 -171.219 -118.724 78.452 254.996 78.452 173.413 GPRESSURE: 43228500 672.178 -7.25829 264.552 -252.17 76.2915 46.3114 108.917 163.827 42.3813 PRESSAVG: 43228500 11.1466 -19.9357 -11.6723 -19.9357 -0.345405 49.2098 -11.6723 49.2098 10.9022 GPRESSAVG: 43228500 10.3547 -20.6162 -11.9595 -21.2524 -0.58804 48.6824 -12.2169 50.4938 11.198 TIMING: 43228500 CPU: 42116.5, 0.00928608/step Wall: 42116.5, 0.00928608/step, 17.4669 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43228500 1901.9419 10396.4696 6875.9087 91.6194 -81608.4831 845.3129 0.0000 0.0000 24274.1582 -37223.0722 308.4792 -61497.2305 -37046.5031 308.9949 232.7803 263.6168 349295.2563 7.2345 6.9882 PRESSURE: 43229000 22.492 -158.226 -24.5087 -158.226 -595.067 144.93 -24.5087 144.93 -562.684 GPRESSURE: 43229000 -27.9346 -43.6212 -187.076 -93.8124 -556.345 76.9514 207.262 163.502 -411.074 PRESSAVG: 43229000 18.6906 -2.70755 -8.74253 -2.70755 -19.8953 44.7392 -8.74253 44.7392 -9.06038 GPRESSAVG: 43229000 17.4081 -3.52264 -10.0715 -1.16932 -21.8721 43.0502 -8.08015 46.7767 -8.2221 TIMING: 43229000 CPU: 42121.1, 0.0092393/step Wall: 42121.1, 0.00923931/step, 17.3776 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43229000 1938.4025 10409.4461 6926.4509 94.7262 -81429.8849 444.4976 0.0000 0.0000 24377.8823 -37238.4793 309.7973 -61616.3616 -37059.9058 309.5759 -378.4195 -331.7847 348385.3452 -3.4217 -4.2287 PRESSURE: 43229500 680.231 79.317 46.2965 79.317 748.818 -210.612 46.2965 -210.612 -458.353 GPRESSURE: 43229500 657.069 114.302 107.938 72.0751 663.108 -288.795 -6.81105 -167.507 -253.701 PRESSAVG: 43229500 -17.6114 -18.9918 -52.7607 -18.9918 19.2478 29.6614 -52.7607 29.6614 10.1358 GPRESSAVG: 43229500 -17.3028 -17.6332 -51.9394 -21.2137 17.449 31.0018 -53.043 30.3378 8.87307 TIMING: 43229500 CPU: 42125.8, 0.00929722/step Wall: 42125.8, 0.00929722/step, 17.4852 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43229500 1931.7548 10530.3977 6884.0647 98.3998 -81701.5115 743.3171 0.0000 0.0000 24516.2413 -36997.3362 311.5556 -61513.5775 -36817.2097 310.9739 323.5657 355.4920 348914.0205 3.9241 3.0064 LDB: ============= START OF LOAD BALANCING ============== 42130.1 LDB: ============== END OF LOAD BALANCING =============== 42130.1 LDB: =============== DONE WITH MIGRATION ================ 42130.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42130.5 LDB: Largest compute 1084 load 0.042239 is 12.8% of average load 0.329234 LDB: Average compute 0.011250 is 3.4% of average load 0.329234 LDB: TIME 42130.5 LOAD: AVG 0.329234 MAX 0.35238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42130.5 LOAD: AVG 0.329234 MAX 0.35238 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42130.5 LOAD: AVG 0.329234 MAX 0.34709 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42130.5 LDB: =============== DONE WITH MIGRATION ================ 42130.5 Info: useSync: 1 useProxySync: 0 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 -500.12 140.288 -130.554 140.288 50.228 31.7418 -130.554 31.7418 -47.3914 GPRESSURE: 43230000 -356.934 99.0064 -13.5662 46.9703 123.454 -15.6533 -8.76356 -124.037 -192.905 PRESSAVG: 43230000 3.99189 7.47306 -55.8566 7.47306 -0.227125 14.0182 -55.8566 14.0182 8.29557 GPRESSAVG: 43230000 3.18719 7.11104 -57.1756 6.28224 -1.06461 15.1528 -57.4676 14.0414 8.37611 TIMING: 43230000 CPU: 42130.4, 0.00928157/step Wall: 42130.4, 0.00928157/step, 17.4545 hours remaining, 3901.652344 MB of memory 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 1918.7668 10388.4691 6861.7784 100.3746 -81354.0543 558.9900 0.0000 0.0000 24496.5030 -37029.1724 311.3047 -61525.6754 -36841.5043 310.6933 -165.7612 -142.1283 349831.8935 4.0201 3.4996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43230000 PRESSURE: 43230500 62.7532 -420.419 73.051 -420.419 -17.2306 223.251 73.051 223.251 -118.834 GPRESSURE: 43230500 133.634 -542.106 16.2956 -247.07 4.53834 247.839 -106.097 56.6685 -128.263 PRESSAVG: 43230500 -11.9579 -4.34006 -66.323 -4.34006 -12.6895 14.8664 -66.323 14.8664 -4.64285 GPRESSAVG: 43230500 -11.9342 -3.15616 -66.2686 -5.16851 -12.4686 15.5297 -65.8624 13.9006 -4.48925 TIMING: 43230500 CPU: 42135.1, 0.00930337/step Wall: 42135.1, 0.00930337/step, 17.4942 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43230500 1896.7419 10440.7984 6941.1666 88.7757 -81770.8601 805.5667 0.0000 0.0000 24515.9622 -37081.8486 311.5520 -61597.8109 -36897.7153 310.2999 -24.4370 3.3033 350755.4347 -9.7634 -9.6307 PRESSURE: 43231000 -355.943 499.953 25.4938 499.953 51.1274 37.3286 25.4938 37.3286 -173.552 GPRESSURE: 43231000 -311.916 176.488 86.0843 467.017 84.7492 52.8509 115.249 59.166 -154.607 PRESSAVG: 43231000 -40.0393 14.4161 13.1334 14.4161 34.9882 0.555409 13.1334 0.555409 19.5126 GPRESSAVG: 43231000 -40.219 13.1191 14.9135 13.4867 35.7159 1.84113 12.8137 1.85481 18.5823 TIMING: 43231000 CPU: 42139.7, 0.00933014/step Wall: 42139.7, 0.00933014/step, 17.5433 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43231000 1996.6503 10564.4301 6906.7608 91.5318 -81524.7240 754.0980 0.0000 0.0000 24316.1936 -36895.0594 309.0134 -61211.2531 -36729.1859 310.3234 -159.4559 -127.2578 350565.8972 4.8205 4.6931 LDB: ============= START OF LOAD BALANCING ============== 42145 LDB: ============== END OF LOAD BALANCING =============== 42145 LDB: =============== DONE WITH MIGRATION ================ 42145 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42145.4 LDB: Largest compute 1642 load 0.044190 is 13.4% of average load 0.329105 LDB: Average compute 0.011243 is 3.4% of average load 0.329105 LDB: TIME 42145.4 LOAD: AVG 0.329105 MAX 0.363792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42145.4 LOAD: AVG 0.329105 MAX 0.363792 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42145.4 LOAD: AVG 0.329105 MAX 0.346843 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42145.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42145.4 PRESSURE: 43231500 404.672 -55.6041 153.406 -55.6041 151.279 -135.805 153.406 -135.805 479.366 GPRESSURE: 43231500 474.892 -91.4942 84.5942 -50.3768 210.501 -84.2927 188.361 -241.306 443.839 PRESSAVG: 43231500 1.1122 29.6693 -2.62632 29.6693 14.0026 6.57832 -2.62632 6.57832 -11.5649 GPRESSAVG: 43231500 0.157347 28.7262 -3.15763 33.0215 15.633 8.06806 -2.06469 5.427 -12.4625 TIMING: 43231500 CPU: 42144.4, 0.0093285/step Wall: 42144.4, 0.0093285/step, 17.5389 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43231500 1902.3152 10358.7654 6927.3161 93.6219 -81623.3325 825.3957 0.0000 0.0000 24480.7121 -37035.2063 311.1041 -61515.9183 -36860.6383 310.4723 345.1058 376.4109 349181.2744 1.1833 1.1093 PRESSURE: 43232000 -46.8414 -386.759 -73.4974 -386.759 -864.337 -137.384 -73.4974 -137.384 417.451 GPRESSURE: 43232000 -36.5195 -442.397 -223.241 -115.831 -841.082 -66.2518 -98.8302 -58.4108 455.182 PRESSAVG: 43232000 10.4961 -13.3831 56.2057 -13.3831 -62.1719 -14.212 56.2057 -14.212 16.9413 GPRESSAVG: 43232000 9.93876 -13.5746 56.1795 -13.7162 -62.3567 -15.8949 55.8415 -14.1836 16.5895 TIMING: 43232000 CPU: 42149, 0.00921345/step Wall: 42149, 0.00921345/step, 17.3213 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43232000 1972.2372 10302.2253 6878.0690 86.9971 -81636.3639 661.9338 0.0000 0.0000 24467.3573 -37267.5442 310.9344 -61734.9015 -37091.6552 309.6160 -164.5756 -140.8067 350416.3054 -11.5782 -11.9428 PRESSURE: 43232500 -739.404 178.79 28.0569 178.79 264.256 103.681 28.0569 103.681 -192.776 GPRESSURE: 43232500 -578.23 49.0914 20.3803 243.012 104.478 -27.6834 27.317 148.767 -117.583 PRESSAVG: 43232500 -46.3685 23.7909 -20.2563 23.7909 18.119 -16.373 -20.2563 -16.373 -17.1876 GPRESSAVG: 43232500 -46.1991 20.958 -20.7006 25.7685 17.6052 -14.7633 -20.8533 -17.2539 -17.9768 TIMING: 43232500 CPU: 42153.6, 0.00924343/step Wall: 42153.6, 0.00924343/step, 17.3764 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43232500 1876.9211 10404.0651 6946.9262 91.3133 -81570.4760 671.9878 0.0000 0.0000 24484.5774 -37094.6851 311.1532 -61579.2626 -36917.9584 308.9976 -222.6415 -197.1116 350358.6382 -15.1457 -15.5236 LDB: ============= START OF LOAD BALANCING ============== 42159.8 LDB: ============== END OF LOAD BALANCING =============== 42159.8 LDB: =============== DONE WITH MIGRATION ================ 42159.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42160.2 LDB: Largest compute 3083 load 0.043699 is 13.3% of average load 0.329154 LDB: Average compute 0.011242 is 3.4% of average load 0.329154 LDB: TIME 42160.2 LOAD: AVG 0.329154 MAX 0.356834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42160.2 LOAD: AVG 0.329154 MAX 0.356834 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42160.2 LOAD: AVG 0.329154 MAX 0.346758 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42160.2 LDB: =============== DONE WITH MIGRATION ================ 42160.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43233000 -107.242 -243.53 -409.283 -243.53 333.8 -423.111 -409.283 -423.111 439.761 GPRESSURE: 43233000 6.8138 -226.051 -299.598 -133.893 218.033 -398.049 -369.027 -227.023 489.437 PRESSAVG: 43233000 -7.84043 27.7095 -65.9931 27.7095 14.4735 46.0722 -65.9931 46.0722 -0.159045 GPRESSAVG: 43233000 -8.36368 28.1967 -66.618 26.4005 14.143 46.2824 -65.9465 49.5464 -0.827314 TIMING: 43233000 CPU: 42158.3, 0.00931128/step Wall: 42158.3, 0.00931128/step, 17.5026 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43233000 1850.8080 10460.3892 6882.7338 94.7013 -81506.9440 778.5823 0.0000 0.0000 24288.3022 -37151.4271 308.6589 -61439.7294 -36971.7415 309.8302 222.1063 238.0945 350955.6190 2.1580 1.6507 PRESSURE: 43233500 -155.156 -24.3781 -33.8479 -24.3781 -323.73 -87.8198 -33.8479 -87.8198 -108.743 GPRESSURE: 43233500 -164.766 -213.035 -75.9387 14.5149 -161.758 -141.633 -22.6413 -245.069 -202.006 PRESSAVG: 43233500 8.34423 3.69326 -33.7642 3.69326 -39.2528 -0.809157 -33.7642 -0.809157 -6.17796 GPRESSAVG: 43233500 7.19202 3.28936 -33.2469 7.67167 -39.0373 -1.80545 -34.2103 -3.76846 -5.06354 TIMING: 43233500 CPU: 42162.9, 0.0092178/step Wall: 42162.9, 0.0092178/step, 17.3256 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43233500 1879.5848 10366.8288 6911.3913 96.0421 -81574.6323 712.7985 0.0000 0.0000 24213.0109 -37394.9760 307.7021 -61607.9869 -37218.1496 308.7349 -195.8763 -176.1766 350384.0329 -12.3622 -12.3029 PRESSURE: 43234000 300.276 -161.312 -29.6089 -161.312 -182.977 -91.0985 -29.6089 -91.0985 135.192 GPRESSURE: 43234000 360.917 -11.6179 -86.673 -294.39 -168.921 -121.687 28.4981 -56.7825 136.678 PRESSAVG: 43234000 29.8214 -63.3258 -32.9045 -63.3258 -19.3458 8.13569 -32.9045 8.13569 19.7108 GPRESSAVG: 43234000 29.7987 -63.0784 -32.5123 -64.4363 -19.3151 7.88796 -32.5849 9.85606 20.1988 TIMING: 43234000 CPU: 42167.5, 0.00923086/step Wall: 42167.5, 0.00923086/step, 17.3489 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43234000 1978.4134 10512.3395 6853.7140 105.8021 -81470.8267 613.1728 0.0000 0.0000 24341.4039 -37065.9811 309.3337 -61407.3850 -36885.9910 309.1117 84.1638 109.5580 350017.2850 10.0621 10.2275 PRESSURE: 43234500 39.0775 -31.983 -224.953 -31.983 176.915 -144.433 -224.953 -144.433 -309.618 GPRESSURE: 43234500 38.6569 0.747864 -109.245 37.8937 237.437 -151.881 -287.137 28.9514 -314.897 PRESSAVG: 43234500 -23.4163 22.9729 -90.984 22.9729 -10.7307 33.717 -90.984 33.717 4.00112 GPRESSAVG: 43234500 -23.9712 22.4 -90.6062 21.1183 -11.3848 34.5192 -90.4963 31.4245 3.08557 TIMING: 43234500 CPU: 42172.2, 0.00929277/step Wall: 42172.2, 0.00929277/step, 17.464 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43234500 1912.0001 10516.6879 6886.2034 85.5913 -81487.4477 592.6367 0.0000 0.0000 24364.1266 -37130.2017 309.6225 -61494.3283 -36959.8779 309.6988 -31.2086 -12.9345 349791.4350 -10.0486 -10.7568 LDB: ============= START OF LOAD BALANCING ============== 42174.6 LDB: ============== END OF LOAD BALANCING =============== 42174.6 LDB: =============== DONE WITH MIGRATION ================ 42174.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42175 LDB: Largest compute 798 load 0.041639 is 12.6% of average load 0.329837 LDB: Average compute 0.011256 is 3.4% of average load 0.329837 LDB: TIME 42175 LOAD: AVG 0.329837 MAX 0.364637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42175 LOAD: AVG 0.329837 MAX 0.364637 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42175 LOAD: AVG 0.329837 MAX 0.34776 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42175 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42175 PRESSURE: 43235000 106.795 9.88054 89.4406 9.88054 6.28434 -168.519 89.4406 -168.519 149.158 GPRESSURE: 43235000 3.64488 -1.75163 132.199 134.355 86.6631 -107.443 -141.149 -129.792 227.813 PRESSAVG: 43235000 -27.696 -49.6553 13.2614 -49.6553 22.5237 -16.378 13.2614 -16.378 -1.62839 GPRESSAVG: 43235000 -26.5442 -50.3548 13.8769 -50.3713 21.1129 -16.3219 13.7462 -16.5221 -2.5702 TIMING: 43235000 CPU: 42176.8, 0.0093317/step Wall: 42176.8, 0.0093317/step, 17.5358 hours remaining, 3901.652344 MB of memory 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 1893.3470 10543.3073 6896.1253 88.5195 -81766.1925 783.6736 0.0000 0.0000 24461.4756 -37099.7443 310.8596 -61561.2199 -36921.6884 310.8852 87.4125 106.0403 349757.2647 -2.2669 -2.6672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43235000 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: 43235500 -619.569 391.483 -20.4405 391.483 -154.35 75.7055 -20.4405 75.7055 -52.8856 GPRESSURE: 43235500 -588.783 415.307 136.257 286.519 -115.541 104.25 -166.129 221.167 -69.6277 PRESSAVG: 43235500 -73.1438 40.5099 42.9391 40.5099 21.7896 26.4154 42.9391 26.4154 -20.9317 GPRESSAVG: 43235500 -72.5556 39.797 43.0567 41.4725 21.197 26.0736 40.7643 27.8627 -20.6022 TIMING: 43235500 CPU: 42181.5, 0.009258/step Wall: 42181.5, 0.009258/step, 17.396 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43235500 1865.1680 10514.4531 6888.0472 101.1458 -81630.0325 606.2815 0.0000 0.0000 24444.8579 -37210.0790 310.6484 -61654.9369 -37029.3028 310.6042 -275.6014 -257.9839 350584.6429 -24.0953 -23.9869 PRESSURE: 43236000 596.785 58.8483 -20.1809 58.8483 583.157 0.877994 -20.1809 0.877994 -230.858 GPRESSURE: 43236000 751.805 49.596 62.6913 70.0149 447.358 -63.979 38.6339 63.5498 -165.406 PRESSAVG: 43236000 -5.80513 10.1217 -22.9415 10.1217 35.8122 19.8528 -22.9415 19.8528 -16.3927 GPRESSAVG: 43236000 -3.64168 8.47462 -22.0972 10.9085 35.5778 21.6144 -22.0142 19.8325 -16.6385 TIMING: 43236000 CPU: 42186.1, 0.00925616/step Wall: 42186.1, 0.00925616/step, 17.3913 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43236000 1935.3914 10384.4172 6909.4806 89.9509 -81657.4734 836.7045 0.0000 0.0000 24368.5524 -37132.9765 309.6787 -61501.5289 -36957.5225 310.5673 316.3612 344.5860 349661.1340 4.5381 5.0992 LDB: ============= START OF LOAD BALANCING ============== 42189.5 LDB: ============== END OF LOAD BALANCING =============== 42189.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42189.5 LDB: ============= START OF LOAD BALANCING ============== 42189.8 LDB: Largest compute 3083 load 0.046462 is 14.1% of average load 0.329488 LDB: Average compute 0.011215 is 3.4% of average load 0.329488 LDB: TIME 42189.8 LOAD: AVG 0.329488 MAX 0.353281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42189.8 LOAD: AVG 0.329488 MAX 0.353281 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42189.8 LOAD: AVG 0.329488 MAX 0.347276 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42189.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42189.8 PRESSURE: 43236500 185.673 -65.4051 -61.8003 -65.4051 -12.598 -193.371 -61.8003 -193.371 -654.297 GPRESSURE: 43236500 211.48 -73.1143 -124.306 124.955 -114.59 -204.837 -199.496 -175.893 -482.335 PRESSAVG: 43236500 25.6381 -52.4087 -17.4986 -52.4087 -15.2139 -42.7305 -17.4986 -42.7305 -10.9209 GPRESSAVG: 43236500 26.4912 -54.6757 -16.4333 -49.9032 -16.073 -41.8521 -16.7609 -43.3668 -9.87475 TIMING: 43236500 CPU: 42190.7, 0.00927049/step Wall: 42190.7, 0.00927049/step, 17.4169 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43236500 1922.5465 10472.3431 6889.8275 95.1437 -81290.9181 434.2745 0.0000 0.0000 24688.0242 -36788.7586 313.7386 -61476.7827 -36613.7736 311.5250 -160.4074 -128.4815 349770.0054 -0.1656 0.1811 PRESSURE: 43237000 -43.5164 -122.435 -39.763 -122.435 170.438 0.253448 -39.763 0.253448 23.077 GPRESSURE: 43237000 -85.1369 -15.6272 -108.709 -90.1882 182.064 -189.502 111.938 -14.732 109.559 PRESSAVG: 43237000 -2.84662 -31.7191 15.9944 -31.7191 56.3478 25.9198 15.9944 25.9198 17.849 GPRESSAVG: 43237000 -2.93309 -31.4783 15.5059 -31.9332 56.6508 24.9008 15.8027 27.4851 19.1497 TIMING: 43237000 CPU: 42195.4, 0.00928711/step Wall: 42195.4, 0.00928711/step, 17.4469 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43237000 1844.2688 10554.9041 6939.0637 77.6741 -81574.3790 743.6322 0.0000 0.0000 24289.3037 -37125.5325 308.6716 -61414.8362 -36948.9124 311.2542 49.9997 68.8287 350145.6106 23.7834 24.2891 PRESSURE: 43237500 520.217 62.6482 178.765 62.6482 -555.816 134.166 178.765 134.166 651.97 GPRESSURE: 43237500 410.072 134.247 274.458 -14.0092 -539.207 148.677 205.883 263.92 711.621 PRESSAVG: 43237500 3.43282 -35.5569 -0.664321 -35.5569 -22.1352 2.16828 -0.664321 2.16828 -17.433 GPRESSAVG: 43237500 2.4118 -34.9643 -1.586 -37.3445 -22.5604 2.03405 0.538405 3.31424 -18.6583 TIMING: 43237500 CPU: 42200, 0.009271/step Wall: 42200, 0.009271/step, 17.4153 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43237500 1917.9019 10390.5248 6922.0439 87.6418 -81458.8023 683.3953 0.0000 0.0000 24529.7179 -36927.5766 311.7268 -61457.2945 -36750.8747 309.9635 205.4573 194.1621 349449.9376 -12.0451 -12.9356 LDB: ============= START OF LOAD BALANCING ============== 42204.3 LDB: ============== END OF LOAD BALANCING =============== 42204.3 LDB: =============== DONE WITH MIGRATION ================ 42204.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42204.7 LDB: Largest compute 798 load 0.040952 is 12.4% of average load 0.329178 LDB: Average compute 0.011259 is 3.4% of average load 0.329178 LDB: TIME 42204.7 LOAD: AVG 0.329178 MAX 0.354192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42204.7 LOAD: AVG 0.329178 MAX 0.354192 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42204.7 LOAD: AVG 0.329178 MAX 0.346737 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42204.7 LDB: =============== DONE WITH MIGRATION ================ 42204.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43238000 -360.645 244.06 310.949 244.06 -111.034 19.7233 310.949 19.7233 -439.063 GPRESSURE: 43238000 -218.974 352.562 338.135 256.301 -272.842 -51.8395 266.171 69.3768 -334.152 PRESSAVG: 43238000 -3.86098 -14.2158 0.600826 -14.2158 27.0937 106.027 0.600826 106.027 -2.15058 GPRESSAVG: 43238000 -3.91742 -14.77 -0.0282106 -13.6455 29.0902 104.259 4.01216 107.345 -1.28696 TIMING: 43238000 CPU: 42204.6, 0.00930653/step Wall: 42204.6, 0.00930653/step, 17.4808 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43238000 1983.3842 10457.2293 6913.6502 99.5185 -81281.9385 407.7726 0.0000 0.0000 24383.3552 -37037.0285 309.8669 -61420.3836 -36870.4639 310.5723 -303.5807 -275.3224 349113.9660 7.0274 7.9619 PRESSURE: 43238500 -513.657 -320.895 -139.909 -320.895 -590.33 -68.6405 -139.909 -68.6405 310.762 GPRESSURE: 43238500 -332.212 -270.926 -132.909 -140.54 -571.937 -91.6224 68.1378 -11.7441 179.676 PRESSAVG: 43238500 1.30579 -43.469 -10.9987 -43.469 11.4142 25.3046 -10.9987 25.3046 0.226984 GPRESSAVG: 43238500 0.112111 -44.3133 -10.7805 -43.4868 11.023 26.3285 -9.86911 25.3477 -0.216372 TIMING: 43238500 CPU: 42209.3, 0.00930746/step Wall: 42209.3, 0.00930746/step, 17.4812 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43238500 1946.5769 10374.4103 6889.0003 81.9810 -81500.8261 601.2979 0.0000 0.0000 24492.6781 -37114.8815 311.2561 -61607.5596 -36936.9718 310.0512 -264.4083 -241.4910 350318.9495 4.3157 3.6396 PRESSURE: 43239000 336.849 251.523 -103.182 251.523 283.259 13.4545 -103.182 13.4545 -174.563 GPRESSURE: 43239000 317.747 23.834 -72.1395 304.943 323.811 44.0639 -210.939 -66.7375 -141.456 PRESSAVG: 43239000 40.8695 4.09003 -43.3315 4.09003 -24.6286 47.004 -43.3315 47.004 8.6414 GPRESSAVG: 43239000 42.4931 5.15024 -44.2672 2.06158 -25.4123 49.931 -44.1015 43.039 7.10736 TIMING: 43239000 CPU: 42213.9, 0.00927456/step Wall: 42213.9, 0.00927456/step, 17.4181 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43239000 1921.7796 10454.5770 6890.7797 89.9790 -81688.2244 751.6650 0.0000 0.0000 24235.0887 -37344.3555 307.9827 -61579.4442 -37172.1372 309.6987 148.5152 166.7006 349149.9968 8.2941 8.0627 LDB: ============= START OF LOAD BALANCING ============== 42219.2 LDB: ============== END OF LOAD BALANCING =============== 42219.2 LDB: =============== DONE WITH MIGRATION ================ 42219.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42219.6 LDB: Largest compute 3083 load 0.043192 is 13.1% of average load 0.329705 LDB: Average compute 0.011235 is 3.4% of average load 0.329705 LDB: TIME 42219.6 LOAD: AVG 0.329705 MAX 0.358354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42219.6 LOAD: AVG 0.329705 MAX 0.358354 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42219.6 LOAD: AVG 0.329705 MAX 0.347451 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42219.6 LDB: =============== DONE WITH MIGRATION ================ 42219.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43239500 53.7085 -116.945 124.991 -116.945 586.64 257.288 124.991 257.288 -59.4135 GPRESSURE: 43239500 7.55235 -164.871 49.9962 -294.975 422.206 151.41 256.162 348.655 167.519 PRESSAVG: 43239500 -81.5583 8.61235 4.61658 8.61235 5.61033 -12.5727 4.61658 -12.5727 -15.9856 GPRESSAVG: 43239500 -81.0416 9.52481 4.5976 10.3409 7.55626 -13.4054 3.43927 -10.6377 -15.4037 TIMING: 43239500 CPU: 42218.6, 0.00929416/step Wall: 42218.6, 0.00929416/step, 17.4537 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43239500 1929.6176 10442.9091 6887.9161 98.7534 -81713.5244 746.1454 0.0000 0.0000 24430.1272 -37178.0557 310.4612 -61608.1829 -37005.0351 309.3858 193.6452 199.0925 349039.3486 -30.6445 -29.6297 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 57.6986 111.975 -71.9569 111.975 -339.924 -15.8055 -71.9569 -15.8055 -43.1657 GPRESSURE: 43240000 62.6048 -118.447 40.6052 114.494 -279.913 -12.179 -47.663 4.29548 -51.4664 PRESSAVG: 43240000 -17.0089 35.914 -12.4192 35.914 4.06433 57.8926 -12.4192 57.8926 -6.14855 GPRESSAVG: 43240000 -15.5501 36.4658 -13.5935 36.7537 4.54397 56.8934 -12.8504 58.3156 -6.59738 TIMING: 43240000 CPU: 42223.2, 0.00924883/step Wall: 42223.2, 0.00924883/step, 17.3672 hours remaining, 3901.652344 MB of memory 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 1990.4441 10528.1296 6926.1123 101.1590 -81482.3356 727.6589 0.0000 0.0000 24432.9547 -36775.8770 310.4972 -61208.8317 -36593.5756 311.4759 -108.4637 -89.5916 351156.2984 -6.3644 -5.8678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43240000 PRESSURE: 43240500 -264.013 158.935 -370.722 158.935 -133.6 -34.8766 -370.722 -34.8766 -116.284 GPRESSURE: 43240500 -187.559 177.648 -359.245 203.456 -217.823 51.6966 -223.968 -131.69 -36.4345 PRESSAVG: 43240500 -30.204 11.2046 -16.3451 11.2046 -36.2902 51.7512 -16.3451 51.7512 -29.7706 GPRESSAVG: 43240500 -31.819 9.27382 -16.536 10.3659 -36.5321 50.1892 -16.1755 52.0411 -28.4821 TIMING: 43240500 CPU: 42227.8, 0.00921284/step Wall: 42227.8, 0.00921285/step, 17.2984 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43240500 1912.2879 10479.1660 6863.4687 80.1265 -81560.1857 699.2325 0.0000 0.0000 24216.0225 -37309.8818 307.7404 -61525.9042 -37133.5566 310.6976 -171.2989 -147.2721 351597.0430 -32.0882 -32.2777 LDB: ============= START OF LOAD BALANCING ============== 42234 LDB: ============== END OF LOAD BALANCING =============== 42234 LDB: =============== DONE WITH MIGRATION ================ 42234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42234.4 LDB: Largest compute 3083 load 0.044187 is 13.4% of average load 0.329360 LDB: Average compute 0.011244 is 3.4% of average load 0.329360 LDB: TIME 42234.4 LOAD: AVG 0.32936 MAX 0.355674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42234.4 LOAD: AVG 0.32936 MAX 0.355674 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42234.4 LOAD: AVG 0.32936 MAX 0.347175 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42234.4 LDB: =============== DONE WITH MIGRATION ================ 42234.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43241000 -18.2885 -49.7397 54.7647 -49.7397 460.942 -38.8158 54.7647 -38.8158 -158.357 GPRESSURE: 43241000 132.733 -71.8113 74.6024 -98.8278 446.759 -107.408 17.7009 32.4527 -228.699 PRESSAVG: 43241000 -7.76346 10.694 -86.8613 10.694 -4.74106 -3.18352 -86.8613 -3.18352 -0.843326 GPRESSAVG: 43241000 -7.65915 11.3286 -87.6426 9.88712 -6.03413 -1.91289 -87.2905 -3.17723 -0.974425 TIMING: 43241000 CPU: 42232.5, 0.00929332/step Wall: 42232.5, 0.00929331/step, 17.4482 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43241000 1927.3816 10398.6959 6870.7609 92.0660 -81686.1082 788.1321 0.0000 0.0000 24285.5957 -37323.4762 308.6245 -61609.0719 -37133.7601 309.7325 94.7653 116.9311 348108.8432 -4.4493 -4.8892 PRESSURE: 43241500 292.149 -42.2005 -65.3015 -42.2005 93.1106 -63.7519 -65.3015 -63.7519 248.787 GPRESSURE: 43241500 381.844 -0.552853 33.3332 102.644 56.0371 131.36 61.7288 37.7697 284.553 PRESSAVG: 43241500 18.5811 24.726 -32.2274 24.726 -19.4472 17.3947 -32.2274 17.3947 23.9142 GPRESSAVG: 43241500 18.2897 20.4704 -33.0925 26.5099 -19.8775 18.4645 -29.9846 17.0308 23.9742 TIMING: 43241500 CPU: 42237.1, 0.00927237/step Wall: 42237.1, 0.00927237/step, 17.4076 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43241500 1844.9826 10461.9923 6896.2044 82.0649 -81586.8253 756.2380 0.0000 0.0000 24432.4934 -37112.8497 310.4913 -61545.3431 -36934.4390 309.4288 211.3487 240.8114 349432.6900 7.6827 7.4621 PRESSURE: 43242000 -113.677 -223.003 42.1822 -223.003 -401.792 -212.178 42.1822 -212.178 -179.846 GPRESSURE: 43242000 -108.048 -238.266 -103.74 -232.886 -346.963 -81.0659 -39.3374 -388.904 -200.274 PRESSAVG: 43242000 -4.91856 21.3364 -55.9732 21.3364 4.74048 -21.6399 -55.9732 -21.6399 25.9445 GPRESSAVG: 43242000 -4.7808 22.8207 -57.2937 22.6627 2.83992 -19.8229 -58.076 -23.3908 26.2415 TIMING: 43242000 CPU: 42241.7, 0.00926124/step Wall: 42241.7, 0.00926124/step, 17.3854 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43242000 1932.0944 10477.3650 6881.6340 87.1608 -81373.8299 524.7427 0.0000 0.0000 24286.8612 -37183.9718 308.6406 -61470.8330 -37012.7624 310.6449 -231.7718 -218.4283 350130.5992 8.5888 8.1002 PRESSURE: 43242500 533.445 241.805 286.836 241.805 63.4837 387.555 286.836 387.555 700.073 GPRESSURE: 43242500 498.354 72.2559 245.319 98.8744 97.0441 331.37 244.935 156.274 703.373 PRESSAVG: 43242500 63.4985 37.8707 -4.11633 37.8707 5.14064 25.1023 -4.11633 25.1023 -23.5038 GPRESSAVG: 43242500 63.3707 39.0358 -4.81692 37.7322 4.91847 23.8525 -6.36153 27.6422 -24.9519 TIMING: 43242500 CPU: 42246.3, 0.00922684/step Wall: 42246.3, 0.00922684/step, 17.3196 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43242500 1901.1420 10467.5680 6829.1498 84.0912 -81693.4015 691.3354 0.0000 0.0000 24494.1746 -37225.9406 311.2752 -61720.1152 -37046.0269 310.3551 432.3340 432.9234 349585.6301 15.0451 14.4458 LDB: ============= START OF LOAD BALANCING ============== 42248.8 LDB: ============== END OF LOAD BALANCING =============== 42248.8 LDB: =============== DONE WITH MIGRATION ================ 42248.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42249.2 LDB: Largest compute 454 load 0.042412 is 12.9% of average load 0.328561 LDB: Average compute 0.011235 is 3.4% of average load 0.328561 LDB: TIME 42249.2 LOAD: AVG 0.328561 MAX 0.349862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42249.2 LOAD: AVG 0.328561 MAX 0.349862 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42249.2 LOAD: AVG 0.328561 MAX 0.345863 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42249.2 LDB: =============== DONE WITH MIGRATION ================ 42249.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43243000 127.417 59.2899 475.924 59.2899 35.6294 62.7657 475.924 62.7657 187.454 GPRESSURE: 43243000 242.699 -5.28481 496.67 -14.8808 164.274 57.9838 409.023 -43.0791 110.041 PRESSAVG: 43243000 -35.7546 19.2465 66.9573 19.2465 -12.8353 -30.9756 66.9573 -30.9756 6.24003 GPRESSAVG: 43243000 -33.9592 22.2388 66.3816 20.0596 -12.0926 -33.5981 66.8128 -30.1518 7.24699 TIMING: 43243000 CPU: 42251, 0.00921886/step Wall: 42251, 0.00921886/step, 17.3033 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43243000 1882.0776 10312.7634 6881.0937 94.3626 -81776.4073 793.1629 0.0000 0.0000 24584.6377 -37228.3094 312.4248 -61812.9471 -37040.7309 309.4436 116.8333 172.3381 350537.0238 -14.1166 -12.9349 PRESSURE: 43243500 -127.273 -63.459 -26.15 -63.459 262.936 99.7971 -26.15 99.7971 -168.689 GPRESSURE: 43243500 -59.0267 41.7443 -138.451 -64.3431 195.626 139.723 99.8631 -14.2329 -118.042 PRESSAVG: 43243500 17.2166 79.3613 -74.536 79.3613 -43.5315 37.4646 -74.536 37.4646 -19.6616 GPRESSAVG: 43243500 15.6438 81.9784 -73.9559 77.1553 -43.2519 36.7512 -72.9828 39.8754 -17.6536 TIMING: 43243500 CPU: 42255.6, 0.00926002/step Wall: 42255.6, 0.00926002/step, 17.3793 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43243500 1951.2536 10440.2005 6831.7252 78.5552 -81795.2532 906.9377 0.0000 0.0000 24609.6313 -36976.9497 312.7424 -61586.5811 -36799.2315 310.5874 -11.0085 6.1857 350199.8541 -15.3255 -15.0872 PRESSURE: 43244000 -19.2625 75.2279 -72.2316 75.2279 -157.326 -221.493 -72.2316 -221.493 -178.816 GPRESSURE: 43244000 2.39879 144.055 -137.018 -7.4306 -90.1678 -274.22 -74.2412 -126.385 -168.236 PRESSAVG: 43244000 28.7611 16.0903 -25.9806 16.0903 -46.678 -18.7681 -25.9806 -18.7681 38.5266 GPRESSAVG: 43244000 28.736 14.1192 -27.5249 19.3356 -46.9029 -20.5646 -24.2075 -17.8215 38.1889 TIMING: 43244000 CPU: 42260.2, 0.00924249/step Wall: 42260.2, 0.00924249/step, 17.3451 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43244000 1902.5404 10460.3555 6845.5435 80.2979 -81122.4821 428.5710 0.0000 0.0000 24298.8511 -37106.3228 308.7930 -61405.1738 -36934.9212 311.1303 -118.4682 -85.3349 350896.4433 6.8699 6.6740 LDB: ============= START OF LOAD BALANCING ============== 42263.6 LDB: ============== END OF LOAD BALANCING =============== 42263.6 LDB: =============== DONE WITH MIGRATION ================ 42263.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42264 LDB: Largest compute 454 load 0.042650 is 12.9% of average load 0.329745 LDB: Average compute 0.011242 is 3.4% of average load 0.329745 LDB: TIME 42264 LOAD: AVG 0.329745 MAX 0.354011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42264 LOAD: AVG 0.329745 MAX 0.354011 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42264 LOAD: AVG 0.329745 MAX 0.347323 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42264 LDB: =============== DONE WITH MIGRATION ================ 42264 Info: useSync: 1 useProxySync: 0 PRESSURE: 43244500 -589.734 37.9276 169.297 37.9276 -241.386 -105.847 169.297 -105.847 142.011 GPRESSURE: 43244500 -311.866 -93.4785 24.7604 21.16 -189.633 -228.938 186.8 -5.48381 -86.6977 PRESSAVG: 43244500 30.6574 23.419 2.53592 23.419 18.932 -18.291 2.53592 -18.291 6.5513 GPRESSAVG: 43244500 32.1328 23.9054 3.07369 23.2108 16.7997 -18.7221 1.21444 -19.5974 5.55362 TIMING: 43244500 CPU: 42264.9, 0.00931522/step Wall: 42264.9, 0.00931522/step, 17.4803 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43244500 1905.0666 10431.8763 6863.3484 79.6603 -81637.8823 666.7811 0.0000 0.0000 24272.4150 -37418.7345 308.4570 -61691.1496 -37246.4639 309.4149 -229.7029 -196.0656 348065.1743 18.7136 18.1620 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 35.6924 82.9161 54.4289 82.9161 -5.61427 -29.3362 54.4289 -29.3362 -512.156 GPRESSURE: 43245000 35.5089 -27.1747 -9.16779 28.1653 -172.943 37.449 -7.64069 -12.7539 -355.373 PRESSAVG: 43245000 92.3676 49.2891 -63.5897 49.2891 -133.124 -23.2286 -63.5897 -23.2286 34.3842 GPRESSAVG: 43245000 93.4443 48.3022 -63.1071 49.1081 -130.42 -25.1618 -63.6495 -23.2465 34.6151 TIMING: 43245000 CPU: 42269.5, 0.00936218/step Wall: 42269.5, 0.00936218/step, 17.5671 hours remaining, 3901.652344 MB of memory 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 1883.0990 10498.3469 6866.3307 88.4030 -81358.0791 459.8802 0.0000 0.0000 24348.2853 -37213.7341 309.4212 -61562.0195 -37036.4109 308.8041 -160.6928 -164.2691 349603.6844 -2.1241 -0.7870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43245000 PRESSURE: 43245500 -1.76983 -177.195 148.874 -177.195 -138.029 -315.311 148.874 -315.311 11.2609 GPRESSURE: 43245500 32.9728 -191.37 121.294 -145.687 -134.208 -349.306 193.662 -279.77 30.5787 PRESSAVG: 43245500 52.5181 24.5647 -34.9102 24.5647 -97.6503 -33.3266 -34.9102 -33.3266 -8.82933 GPRESSAVG: 43245500 54.2771 26.7275 -33.6596 24.9905 -99.0059 -33.2411 -34.4215 -30.5564 -10.0246 TIMING: 43245500 CPU: 42274.1, 0.00919524/step Wall: 42274.1, 0.00919524/step, 17.2526 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43245500 1904.9785 10478.5320 6919.8529 86.8211 -81534.3941 638.2836 0.0000 0.0000 24280.1737 -37225.7523 308.5556 -61505.9260 -37047.0180 309.2879 -42.8458 -23.5523 349907.0145 -17.9872 -18.2511 LDB: ============= START OF LOAD BALANCING ============== 42278.5 LDB: ============== END OF LOAD BALANCING =============== 42278.5 LDB: =============== DONE WITH MIGRATION ================ 42278.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42278.8 LDB: Largest compute 454 load 0.047134 is 14.3% of average load 0.329396 LDB: Average compute 0.011251 is 3.4% of average load 0.329396 LDB: TIME 42278.8 LOAD: AVG 0.329396 MAX 0.35616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42278.8 LOAD: AVG 0.329396 MAX 0.35616 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42278.8 LOAD: AVG 0.329396 MAX 0.34726 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42278.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42278.8 PRESSURE: 43246000 168.877 -407.451 87.253 -407.451 608.126 -121.249 87.253 -121.249 -333.534 GPRESSURE: 43246000 84.3579 -508.039 82.6404 -494.933 675.143 19.7697 359.705 67.8136 -222.223 PRESSAVG: 43246000 -12.3348 44.486 -5.59508 44.486 11.7101 46.1483 -5.59508 46.1483 4.15709 GPRESSAVG: 43246000 -13.7473 45.3447 -6.01668 43.9174 11.7905 46.8412 -3.2327 45.0861 3.76268 TIMING: 43246000 CPU: 42278.8, 0.00927125/step Wall: 42278.8, 0.00927125/step, 17.3939 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43246000 1923.8649 10428.7612 6882.9669 83.6883 -81760.2374 807.4317 0.0000 0.0000 24391.6968 -37241.8275 309.9729 -61633.5244 -37071.4710 309.5971 147.8229 179.0929 350007.9372 1.1775 0.6020 PRESSURE: 43246500 -655.974 -225.671 250.367 -225.671 -208.911 -47.0997 250.367 -47.0997 326.348 GPRESSURE: 43246500 -514.014 -142.646 232.793 -132.171 -151.458 52.5397 180.146 -13.6822 132.163 PRESSAVG: 43246500 19.6523 -13.5745 -18.1837 -13.5745 -46.1287 -8.71811 -18.1837 -8.71811 -20.5642 GPRESSAVG: 43246500 20.5648 -13.8324 -19.3857 -13.3356 -46.3862 -9.09726 -19.7687 -8.97679 -21.4373 TIMING: 43246500 CPU: 42283.4, 0.00924246/step Wall: 42283.4, 0.00924246/step, 17.3386 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43246500 1933.5115 10344.0318 6869.0483 86.7107 -81493.9030 651.0429 0.0000 0.0000 24404.4831 -37205.0748 310.1353 -61609.5579 -37022.2657 310.0216 -179.5125 -177.7698 349875.5301 -15.6802 -15.7529 PRESSURE: 43247000 -394.332 142.247 380.727 142.247 -13.9702 191.677 380.727 191.677 -321.074 GPRESSURE: 43247000 -253.013 -22.9513 299.776 169.683 -135.567 176.114 282.884 118.036 -249.85 PRESSAVG: 43247000 28.9209 1.67432 20.0176 1.67432 -2.66428 56.3132 20.0176 56.3132 -0.346085 GPRESSAVG: 43247000 29.8387 1.85864 21.3556 1.99834 -4.36742 57.9431 18.562 57.0132 0.583225 TIMING: 43247000 CPU: 42288, 0.0092689/step Wall: 42288, 0.0092689/step, 17.3869 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43247000 1964.2189 10457.2812 6880.5363 80.4138 -81519.5269 652.3369 0.0000 0.0000 24129.9107 -37354.8291 306.6460 -61484.7398 -37180.3351 309.5291 -243.1254 -212.8100 350053.2596 8.6368 8.6848 LDB: ============= START OF LOAD BALANCING ============== 42293.3 LDB: ============== END OF LOAD BALANCING =============== 42293.3 LDB: =============== DONE WITH MIGRATION ================ 42293.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42293.7 LDB: Largest compute 1084 load 0.042605 is 12.9% of average load 0.329132 LDB: Average compute 0.011235 is 3.4% of average load 0.329132 LDB: TIME 42293.7 LOAD: AVG 0.329132 MAX 0.364555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42293.7 LOAD: AVG 0.329132 MAX 0.364555 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42293.7 LOAD: AVG 0.329132 MAX 0.346673 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42293.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42293.7 PRESSURE: 43247500 -248.346 208.344 239.028 208.344 284.544 -156.237 239.028 -156.237 685.003 GPRESSURE: 43247500 -110.427 198.3 231.414 45.3699 372.124 -139.777 140.811 76.0434 518.354 PRESSAVG: 43247500 12.2168 22.4499 83.578 22.4499 6.47711 9.19819 83.578 9.19819 1.43198 GPRESSAVG: 43247500 13.2506 21.8449 82.5085 22.9844 5.59804 8.56947 85.5856 8.87268 -0.0816881 TIMING: 43247500 CPU: 42292.7, 0.00932954/step Wall: 42292.7, 0.00932954/step, 17.4994 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43247500 1890.9252 10543.3048 6871.5811 92.3891 -81831.7259 929.8646 0.0000 0.0000 24202.8654 -37300.7956 307.5732 -61503.6610 -37132.4071 309.7070 240.4001 260.0170 349636.7524 6.7086 6.2557 PRESSURE: 43248000 -620.005 109.963 93.833 109.963 -486.71 147.777 93.833 147.777 -237.309 GPRESSURE: 43248000 -643.826 14.0443 148.563 89.7056 -368.951 124.906 176.812 86.272 -284.149 PRESSAVG: 43248000 -15.3936 44.6237 -22.9867 44.6237 31.5134 54.0262 -22.9867 54.0262 -25.1332 GPRESSAVG: 43248000 -15.7413 44.132 -22.06 47.9547 29.9851 55.5966 -24.2991 54.8567 -24.0672 TIMING: 43248000 CPU: 42297.3, 0.00925823/step Wall: 42297.3, 0.00925823/step, 17.3643 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43248000 1978.5489 10383.3368 6881.1436 88.3795 -81524.2313 525.1611 0.0000 0.0000 24299.4536 -37368.2078 308.8006 -61667.6615 -37187.1198 309.7585 -448.0080 -432.3086 350445.6710 -3.0045 -3.2745 PRESSURE: 43248500 -218.358 168.638 86.569 168.638 427.555 -217.474 86.569 -217.474 408.64 GPRESSURE: 43248500 -167.567 162.288 192.435 118.944 388.666 -213.275 112.708 -66.9302 495.998 PRESSAVG: 43248500 -23.4575 21.1073 57.9689 21.1073 10.2228 46.6919 57.9689 46.6919 -1.89112 GPRESSAVG: 43248500 -21.922 22.1018 57.3136 19.8886 9.96271 47.9416 56.9679 46.7788 -1.49756 TIMING: 43248500 CPU: 42302, 0.00929348/step Wall: 42302, 0.00929348/step, 17.4291 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43248500 1867.6620 10418.6512 6917.1858 95.3289 -81252.2516 468.9684 0.0000 0.0000 24298.1431 -37186.3123 308.7840 -61484.4554 -37017.4547 308.9646 205.9459 239.0322 350019.9181 -5.0419 -4.4856 LDB: ============= START OF LOAD BALANCING ============== 42308.2 LDB: ============== END OF LOAD BALANCING =============== 42308.2 LDB: =============== DONE WITH MIGRATION ================ 42308.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42308.5 LDB: Largest compute 3083 load 0.043489 is 13.2% of average load 0.329016 LDB: Average compute 0.011240 is 3.4% of average load 0.329016 LDB: TIME 42308.5 LOAD: AVG 0.329016 MAX 0.351029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42308.5 LOAD: AVG 0.329016 MAX 0.351029 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42308.5 LOAD: AVG 0.329016 MAX 0.346786 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42308.5 LDB: =============== DONE WITH MIGRATION ================ 42308.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43249000 -692.512 -161.782 -281.951 -161.782 -52.1111 404.979 -281.951 404.979 46.0925 GPRESSURE: 43249000 -573.9 -198.9 -289.646 -33.5037 -206.523 370.003 -170.058 482.463 83.7517 PRESSAVG: 43249000 9.52453 22.333 17.6894 22.333 -18.5019 -43.7923 17.6894 -43.7923 -13.7292 GPRESSAVG: 43249000 8.43934 23.2956 17.9128 21.4663 -17.6969 -43.6788 18.3442 -45.0956 -13.7617 TIMING: 43249000 CPU: 42306.6, 0.00931089/step Wall: 42306.6, 0.00931089/step, 17.4605 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43249000 1953.5251 10396.7639 6852.4279 89.5959 -81291.1276 552.3783 0.0000 0.0000 24338.1625 -37108.2740 309.2925 -61446.4365 -36934.5502 309.6689 -232.8436 -232.2238 350390.8874 -7.5689 -7.6731 PRESSURE: 43249500 -231.988 10.876 116.336 10.876 -783.642 -196.789 116.336 -196.789 645.625 GPRESSURE: 43249500 -228.846 94.6059 128.966 -89.6793 -573.36 -168.51 79.9262 -157.607 564.655 PRESSAVG: 43249500 69.8091 -34.8746 3.55901 -34.8746 -21.9016 -73.5895 3.55901 -73.5895 7.54655 GPRESSAVG: 43249500 70.1383 -37.4578 5.77059 -34.3188 -24.2935 -73.1203 5.15283 -75.4691 8.27309 TIMING: 43249500 CPU: 42311.3, 0.0092522/step Wall: 42311.3, 0.0092522/step, 17.3492 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43249500 1934.3324 10417.6968 6922.5705 87.3439 -81440.3711 547.3725 0.0000 0.0000 24297.7958 -37233.2592 308.7796 -61531.0550 -37057.2612 310.2998 -123.3352 -79.1838 349329.7076 18.4847 18.0393 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 63.1724 81.0267 119.179 81.0267 -44.4562 118.943 119.179 118.943 -44.8744 GPRESSURE: 43250000 134.577 237.811 172.643 -187.037 73.6659 81.6431 106.235 -37.2387 -214.866 PRESSAVG: 43250000 -33.6973 -7.60049 -59.724 -7.60049 4.25153 -47.3521 -59.724 -47.3521 22.6575 GPRESSAVG: 43250000 -34.2557 -7.47783 -60.8856 -6.75253 5.45608 -46.7991 -60.1345 -46.2372 20.9187 TIMING: 43250000 CPU: 42315.9, 0.00934989/step Wall: 42315.9, 0.00934989/step, 17.531 hours remaining, 3901.652344 MB of memory 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 1961.5395 10438.2156 6912.3280 91.8505 -81118.4289 340.8375 0.0000 0.0000 24258.9363 -37114.7215 308.2857 -61373.6578 -36936.7757 310.2308 -8.7194 -2.2078 349220.2494 -2.2628 -2.6270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43250000 PRESSURE: 43250500 153.521 -262.242 397.622 -262.242 321.393 124.416 397.622 124.416 -636.898 GPRESSURE: 43250500 89.3971 -52.8947 348.906 -160.248 276.648 171.619 384.314 129.468 -496.734 PRESSAVG: 43250500 41.5793 33.4398 -49.3169 33.4398 11.8741 -34.2903 -49.3169 -34.2903 3.08336 GPRESSAVG: 43250500 39.5304 30.8623 -47.6149 32.2745 13.3961 -33.2567 -49.7402 -34.2888 2.65858 TIMING: 43250500 CPU: 42320.6, 0.00940775/step Wall: 42320.6, 0.00940775/step, 17.6382 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43250500 1869.9174 10466.8662 6898.9526 90.9404 -81100.8179 461.1399 0.0000 0.0000 24431.6589 -36881.3425 310.4807 -61313.0014 -36704.3433 310.7758 -53.9948 -43.5628 349588.2585 18.8456 18.5284 LDB: ============= START OF LOAD BALANCING ============== 42323.1 LDB: ============== END OF LOAD BALANCING =============== 42323.1 LDB: =============== DONE WITH MIGRATION ================ 42323.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42323.5 LDB: Largest compute 3083 load 0.045013 is 13.7% of average load 0.328430 LDB: Average compute 0.011237 is 3.4% of average load 0.328430 LDB: TIME 42323.5 LOAD: AVG 0.32843 MAX 0.35637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42323.5 LOAD: AVG 0.32843 MAX 0.35637 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42323.5 LOAD: AVG 0.32843 MAX 0.345968 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42323.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42323.5 PRESSURE: 43251000 144.739 -134.118 284.854 -134.118 211.933 -10.2245 284.854 -10.2245 20.049 GPRESSURE: 43251000 63.8517 -264.198 245.321 -15.1892 191.891 -66.195 188.579 -2.49814 225.084 PRESSAVG: 43251000 -33.7929 -21.2265 20.6217 -21.2265 -42.4677 -11.1529 20.6217 -11.1529 1.06383 GPRESSAVG: 43251000 -33.5647 -20.9755 21.6314 -22.6592 -40.8576 -11.788 16.5934 -12.0326 0.754846 TIMING: 43251000 CPU: 42325.3, 0.00932962/step Wall: 42325.3, 0.00932962/step, 17.4904 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43251000 1861.1340 10386.6275 6926.4735 106.9641 -81050.9860 487.3513 0.0000 0.0000 24500.2006 -36782.2350 311.3517 -61282.4356 -36596.4055 311.6903 125.5736 160.2756 348982.4163 -25.0656 -24.5558 PRESSURE: 43251500 -290.108 130.566 375.553 130.566 319.153 -207.908 375.553 -207.908 -94.1115 GPRESSURE: 43251500 -188.066 -79.3871 394.725 114.957 200.476 -152.583 467.579 -192.305 -8.47082 PRESSAVG: 43251500 33.2903 -21.8374 32.706 -21.8374 2.05455 -92.4565 32.706 -92.4565 6.86663 GPRESSAVG: 43251500 33.1874 -21.6277 31.6136 -23.2251 2.17083 -92.4848 33.4726 -92.4473 7.38855 TIMING: 43251500 CPU: 42330, 0.00931822/step Wall: 42330, 0.00931822/step, 17.4678 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43251500 1915.3569 10491.6402 6955.1722 92.1284 -81157.2922 451.3166 0.0000 0.0000 24530.7741 -36720.9036 311.7403 -61251.6777 -36542.6234 312.5327 -21.6887 1.3131 349599.4345 14.0705 14.2489 PRESSURE: 43252000 -74.3079 -515.563 380.3 -515.563 567.705 105.5 380.3 105.5 -613.305 GPRESSURE: 43252000 -37.8988 -399.862 334.9 -373.407 568.179 157.601 388.488 156.386 -553.051 PRESSAVG: 43252000 -58.7983 0.487904 1.62831 0.487904 45.6376 -26.8916 1.62831 -26.8916 13.6221 GPRESSAVG: 43252000 -57.6486 2.30592 2.98247 -0.88739 46.1491 -26.5879 2.77972 -27.5013 12.0635 TIMING: 43252000 CPU: 42334.6, 0.00931976/step Wall: 42334.6, 0.00931976/step, 17.4694 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43252000 1899.2486 10436.2919 6941.8002 84.9423 -81364.4586 719.7297 0.0000 0.0000 24227.6292 -37054.8168 307.8879 -61282.4460 -36875.9497 311.0300 -39.9694 -7.5901 350006.6885 0.1538 0.1880 LDB: ============= START OF LOAD BALANCING ============== 42338 LDB: ============== END OF LOAD BALANCING =============== 42338 LDB: =============== DONE WITH MIGRATION ================ 42338 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42338.4 LDB: Largest compute 454 load 0.044044 is 13.4% of average load 0.328125 LDB: Average compute 0.011217 is 3.4% of average load 0.328125 LDB: TIME 42338.4 LOAD: AVG 0.328125 MAX 0.359578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42338.4 LOAD: AVG 0.328125 MAX 0.359578 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42338.4 LOAD: AVG 0.328125 MAX 0.345895 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42338.4 LDB: =============== DONE WITH MIGRATION ================ 42338.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43252500 -2.70899 -331.623 106.541 -331.623 254.899 -274.732 106.541 -274.732 573.649 GPRESSURE: 43252500 -120.839 -424.187 -6.97929 -219.499 408.421 -275.316 259.987 -308.988 560.053 PRESSAVG: 43252500 -20.8622 29.1305 -21.3186 29.1305 27.7963 -10.4343 -21.3186 -10.4343 0.66115 GPRESSAVG: 43252500 -20.3586 28.8151 -22.6382 28.4279 27.5705 -9.6 -20.9984 -9.85047 -0.875074 TIMING: 43252500 CPU: 42339.3, 0.0092922/step Wall: 42339.3, 0.0092922/step, 17.4164 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43252500 1909.9064 10449.0703 6910.1843 104.0764 -81690.6081 863.8751 0.0000 0.0000 24361.5465 -37091.9491 309.5897 -61453.4956 -36913.3650 310.4854 275.2797 282.5449 348914.9114 2.5317 2.1123 PRESSURE: 43253000 207.698 -213.341 -334.705 -213.341 237.666 152.459 -334.705 152.459 129.423 GPRESSURE: 43253000 314.996 -266.109 -252.9 -345.086 150.843 118.235 -106.146 194.285 102.198 PRESSAVG: 43253000 44.3416 -7.6195 -53.555 -7.6195 -0.280295 -65.9866 -53.555 -65.9866 8.5003 GPRESSAVG: 43253000 42.5842 -5.81658 -53.0899 -7.62581 0.136015 -66.8695 -54.0708 -64.9596 10.6226 TIMING: 43253000 CPU: 42343.9, 0.0092995/step Wall: 42343.9, 0.0092995/step, 17.4288 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43253000 1900.1772 10622.9081 6844.3949 97.6406 -81443.8095 679.4671 0.0000 0.0000 24586.4030 -36712.8186 312.4472 -61299.2216 -36539.2409 311.2870 191.5961 189.3457 349951.9153 17.5205 17.7809 PRESSURE: 43253500 -352.831 -48.8009 89.8614 -48.8009 -104.617 48.5594 89.8614 48.5594 533.264 GPRESSURE: 43253500 -262.204 65.6198 106.901 -38.5912 -95.3409 -108.386 115.047 104.377 492.413 PRESSAVG: 43253500 -9.64844 1.12459 -75.2659 1.12459 -33.7761 -43.6169 -75.2659 -43.6169 -11.3425 GPRESSAVG: 43253500 -9.48286 2.3848 -74.2785 0.302539 -30.7846 -42.7381 -76.8498 -47.473 -14.1994 TIMING: 43253500 CPU: 42348.5, 0.00925924/step Wall: 42348.5, 0.00925924/step, 17.3521 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43253500 1858.7083 10402.3745 6859.3782 88.8795 -81444.2098 551.8907 0.0000 0.0000 24500.1167 -37182.8619 311.3507 -61682.9786 -37006.4298 310.5831 25.2719 44.9559 351059.1564 -18.2557 -18.1556 LDB: ============= START OF LOAD BALANCING ============== 42352.8 LDB: ============== END OF LOAD BALANCING =============== 42352.8 LDB: =============== DONE WITH MIGRATION ================ 42352.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42353.2 LDB: Largest compute 3084 load 0.045354 is 13.8% of average load 0.329538 LDB: Average compute 0.011278 is 3.4% of average load 0.329538 LDB: TIME 42353.2 LOAD: AVG 0.329538 MAX 0.352577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42353.2 LOAD: AVG 0.329538 MAX 0.352577 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42353.2 LOAD: AVG 0.329538 MAX 0.347112 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42353.2 LDB: =============== DONE WITH MIGRATION ================ 42353.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43254000 -170.816 325.439 -106.713 325.439 -111.922 344.617 -106.713 344.617 74.8853 GPRESSURE: 43254000 -168.449 324.403 -167.206 198.825 -91.0026 292.173 -123.361 313.864 119.653 PRESSAVG: 43254000 -1.95347 19.7235 5.73248 19.7235 -1.60946 -18.8552 5.73248 -18.8552 13.4347 GPRESSAVG: 43254000 -2.12874 20.3152 4.40899 19.3444 -4.60285 -19.8454 6.79785 -18.605 12.5676 TIMING: 43254000 CPU: 42353.2, 0.00927387/step Wall: 42353.2, 0.00927387/step, 17.3782 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43254000 1936.6527 10493.6476 6819.5212 80.8224 -81657.8476 763.1389 0.0000 0.0000 24444.4564 -37119.6083 310.6433 -61564.0647 -36941.3369 310.6779 -69.2842 -46.5994 349769.5953 3.2906 1.9453 PRESSURE: 43254500 -167.912 -66.3061 49.5468 -66.3061 -994.216 -214.532 49.5468 -214.532 -363.035 GPRESSURE: 43254500 -214.927 -41.8027 107.38 101.788 -830.819 -249.119 -148.971 -136.314 -445.795 PRESSAVG: 43254500 -48.0255 11.4828 -13.1949 11.4828 26.8006 -45.4273 -13.1949 -45.4273 -8.45816 GPRESSAVG: 43254500 -48.944 10.0857 -13.8915 14.1259 27.4235 -44.5952 -13.2753 -43.7375 -7.32278 TIMING: 43254500 CPU: 42357.8, 0.00927964/step Wall: 42357.8, 0.00927964/step, 17.3877 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43254500 1932.4959 10451.5136 6862.8778 98.4373 -81051.7611 158.8017 0.0000 0.0000 24424.6568 -37122.9779 310.3917 -61547.6346 -36943.9027 310.7788 -508.3877 -497.1803 350851.9234 -9.8944 -9.6144 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 282.282 52.4386 -270.726 52.4386 -312.796 -281.772 -270.726 -281.772 -385.533 GPRESSURE: 43255000 304.831 40.9554 -232.298 175.453 -383.274 -234.478 -309.336 -208.533 -276.356 PRESSAVG: 43255000 -43.0613 -15.2551 26.9653 -15.2551 -22.5214 26.087 26.9653 26.087 13.8935 GPRESSAVG: 43255000 -43.4191 -13.7783 25.4015 -16.9036 -22.8555 25.4143 26.6979 26.8594 14.7382 TIMING: 43255000 CPU: 42362.5, 0.00928446/step Wall: 42362.5, 0.00928446/step, 17.3955 hours remaining, 3901.652344 MB of memory 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 1947.2476 10418.3210 6883.4657 88.1675 -81615.3658 652.9611 0.0000 0.0000 24418.7717 -37206.4313 310.3169 -61625.2029 -37036.2173 310.6698 -138.6824 -118.2665 349186.8355 -17.2298 -17.1788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43255000 LDB: ============= START OF LOAD BALANCING ============== 42367.7 LDB: ============== END OF LOAD BALANCING =============== 42367.7 LDB: =============== DONE WITH MIGRATION ================ 42367.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42368.1 LDB: Largest compute 1576 load 0.042057 is 12.8% of average load 0.328911 LDB: Average compute 0.011252 is 3.4% of average load 0.328911 LDB: TIME 42368.1 LOAD: AVG 0.328911 MAX 0.35263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42368.1 LOAD: AVG 0.328911 MAX 0.35263 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42368.1 LOAD: AVG 0.328911 MAX 0.346709 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42368.1 LDB: =============== DONE WITH MIGRATION ================ 42368.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43255500 135.434 157.774 -212.419 157.774 77.1341 -29.2583 -212.419 -29.2583 -383.138 GPRESSURE: 43255500 103.568 137.68 -133.953 -17.0976 90.5582 -60.4775 -120.394 -66.4618 -309.988 PRESSAVG: 43255500 49.9707 -70.0542 34.1228 -70.0542 -43.0994 45.2999 34.1228 45.2999 20.9835 GPRESSAVG: 43255500 48.7487 -70.5166 33.2195 -71.1897 -42.6306 46.5655 34.2956 42.0744 20.6113 TIMING: 43255500 CPU: 42367.1, 0.00934544/step Wall: 42367.1, 0.00934544/step, 17.5084 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43255500 1893.6286 10489.7964 6880.5782 76.7151 -81656.1371 780.9933 0.0000 0.0000 24372.0401 -37162.3855 309.7231 -61534.4255 -36993.7091 309.7524 -56.8566 -38.6207 350773.1221 9.2849 8.9098 PRESSURE: 43256000 -211.114 7.91648 -316.32 7.91648 43.8244 -420.104 -316.32 -420.104 95.0757 GPRESSURE: 43256000 82.9919 -11.0772 -425.544 2.30203 -79.4904 -521.268 -355.15 -488.946 -0.986368 PRESSAVG: 43256000 -13.9751 -54.0637 -21.1576 -54.0637 -27.1514 -75.711 -21.1576 -75.711 -47.014 GPRESSAVG: 43256000 -13.2498 -53.9016 -19.7017 -53.5135 -27.7289 -76.9793 -21.8182 -73.4216 -47.2753 TIMING: 43256000 CPU: 42371.8, 0.00929891/step Wall: 42371.8, 0.00929891/step, 17.42 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43256000 1885.6723 10469.9579 6885.5695 84.0688 -81290.7388 596.0464 0.0000 0.0000 24403.7116 -36965.7123 310.1255 -61369.4239 -36785.7496 309.8139 -24.0714 0.8384 350430.5490 -29.3802 -29.4180 PRESSURE: 43256500 -327.065 -421.586 -583.022 -421.586 320.646 -127.924 -583.022 -127.924 -243.934 GPRESSURE: 43256500 -287.363 -151.515 -471 -312.701 186.881 -83.2603 -657.09 -102.914 -76.3268 PRESSAVG: 43256500 12.4495 5.99887 -19.1437 5.99887 51.9105 -48.7487 -19.1437 -48.7487 8.00562 GPRESSAVG: 43256500 13.6863 7.13812 -19.7267 6.9039 52.118 -46.3549 -18.2206 -46.4364 8.57052 TIMING: 43256500 CPU: 42376.5, 0.0093523/step Wall: 42376.5, 0.0093523/step, 17.5187 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43256500 1923.3454 10288.4350 6846.0910 83.2293 -81741.1242 760.7549 0.0000 0.0000 24424.8764 -37414.3922 310.3945 -61839.2685 -37229.6800 308.8032 -83.4512 -58.9363 349020.1106 24.1219 24.7916 LDB: ============= START OF LOAD BALANCING ============== 42382.7 LDB: ============== END OF LOAD BALANCING =============== 42382.7 LDB: =============== DONE WITH MIGRATION ================ 42382.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42383 LDB: Largest compute 3083 load 0.040751 is 12.4% of average load 0.329505 LDB: Average compute 0.011264 is 3.4% of average load 0.329505 LDB: TIME 42383 LOAD: AVG 0.329505 MAX 0.355294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42383 LOAD: AVG 0.329505 MAX 0.355294 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42383 LOAD: AVG 0.329505 MAX 0.346209 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42383 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42383 PRESSURE: 43257000 -131.007 -59.4404 -226.476 -59.4404 -496.325 141.006 -226.476 141.006 -425.258 GPRESSURE: 43257000 -245.01 -158.064 -193.414 -33.1647 -480.384 260.891 -186.32 161.041 -268.963 PRESSAVG: 43257000 23.8062 -50.4676 0.987945 -50.4676 12.5221 -23.8219 0.987946 -23.8219 -14.1318 GPRESSAVG: 43257000 22.8354 -52.4866 0.600815 -49.4024 12.364 -25.6462 1.31689 -23.6136 -13.0266 TIMING: 43257000 CPU: 42381.1, 0.00936551/step Wall: 42381.1, 0.00936551/step, 17.5421 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43257000 1881.9364 10535.4037 6899.8741 90.8526 -81400.3971 506.7555 0.0000 0.0000 24207.4100 -37278.1648 307.6309 -61485.5748 -37104.2654 308.8571 -350.8636 -331.4524 350386.0253 7.3988 7.3909 PRESSURE: 43257500 -96.7892 -395.003 -292.786 -395.003 -301.985 36.4336 -292.786 36.4336 -611.094 GPRESSURE: 43257500 -59.1636 -323.893 -301.629 -350.784 -270.651 49.0814 -186.799 122.363 -593.119 PRESSAVG: 43257500 12.252 -7.50098 6.47476 -7.50098 -4.83116 -37.9323 6.47476 -37.9323 -25.0574 GPRESSAVG: 43257500 13.7184 -5.47864 8.06281 -6.86613 -4.14351 -37.3942 6.43596 -38.4428 -25.0328 TIMING: 43257500 CPU: 42385.8, 0.00924375/step Wall: 42385.8, 0.00924375/step, 17.3128 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43257500 1911.6891 10386.0435 6869.3523 94.0506 -81585.6491 683.2709 0.0000 0.0000 24508.1125 -37133.1302 311.4523 -61641.2427 -36951.4140 308.8256 -336.6226 -307.6445 351452.1260 -5.8788 -5.1526 PRESSURE: 43258000 560.912 -51.9338 366.705 -51.9338 -111.371 77.1701 366.705 77.1701 93.5797 GPRESSURE: 43258000 534.051 -185.013 245.462 -126.332 38.3776 16.1433 321.985 226.265 23.524 PRESSAVG: 43258000 24.572 -79.0693 -6.27691 -79.0693 3.51278 9.46613 -6.27691 9.46613 -16.0086 GPRESSAVG: 43258000 26.1626 -79.2418 -6.95627 -80.3971 4.04292 7.20849 -5.82952 9.27584 -16.0153 TIMING: 43258000 CPU: 42390.4, 0.00924968/step Wall: 42390.4, 0.00924968/step, 17.3226 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43258000 1855.8542 10488.3407 6875.0945 75.1018 -81323.8231 655.7576 0.0000 0.0000 24479.3274 -36894.3468 311.0865 -61373.6742 -36724.3128 310.3108 181.0403 198.6508 349736.9549 4.0254 4.7301 PRESSURE: 43258500 -22.3203 10.2648 48.0638 10.2648 82.9072 -23.9569 48.0638 -23.9569 -692.1 GPRESSURE: 43258500 -124.12 65.4719 -22.5281 -115.298 91.0309 -91.1488 -45.4828 -100.058 -589.528 PRESSAVG: 43258500 22.9681 16.5296 6.79137 16.5296 13.1892 -65.2855 6.79137 -65.2855 -11.9964 GPRESSAVG: 43258500 22.4626 17.1233 6.32492 15.9635 13.988 -66.5607 9.50583 -65.7127 -12.551 TIMING: 43258500 CPU: 42395, 0.00927891/step Wall: 42395, 0.00927891/step, 17.376 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43258500 1924.4907 10519.8556 6909.2485 85.6718 -81312.4743 541.1813 0.0000 0.0000 24598.5380 -36733.4883 312.6014 -61332.0263 -36555.2814 310.4625 -210.5043 -207.5389 349265.9937 8.0536 7.9665 LDB: ============= START OF LOAD BALANCING ============== 42397.5 LDB: ============== END OF LOAD BALANCING =============== 42397.5 LDB: =============== DONE WITH MIGRATION ================ 42397.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42397.9 LDB: Largest compute 454 load 0.042779 is 12.9% of average load 0.330701 LDB: Average compute 0.011273 is 3.4% of average load 0.330701 LDB: TIME 42397.9 LOAD: AVG 0.330701 MAX 0.353011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42397.9 LOAD: AVG 0.330701 MAX 0.353011 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42397.9 LOAD: AVG 0.330701 MAX 0.348643 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42397.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42397.9 PRESSURE: 43259000 93.0872 -68.7898 69.061 -68.7898 91.0378 -58.2484 69.061 -58.2484 277.176 GPRESSURE: 43259000 212.234 -71.4946 100.54 52.9415 81.7882 72.7686 49.5207 -105.254 246.357 PRESSAVG: 43259000 -14.7425 -6.72538 -33.2007 -6.72538 56.4735 -8.16131 -33.2007 -8.16131 9.73814 GPRESSAVG: 43259000 -14.7007 -7.84138 -32.0804 -3.70781 56.7012 -8.60545 -33.4363 -7.87347 9.14008 TIMING: 43259000 CPU: 42399.7, 0.00929606/step Wall: 42399.7, 0.00929606/step, 17.4069 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43259000 1886.4451 10304.8892 6910.5620 84.8906 -81664.9715 839.0318 0.0000 0.0000 24477.3372 -37161.8157 311.0612 -61639.1528 -36977.9161 310.2775 153.7671 180.1263 350008.7397 17.1564 17.0469 PRESSURE: 43259500 250.611 8.64824 16.7258 8.64824 532.126 152.417 16.7258 152.417 -62.1047 GPRESSURE: 43259500 183.1 -138.981 -41.6499 38.6803 565.958 27.297 -165.845 349.869 23.9531 PRESSAVG: 43259500 -33.9816 38.2534 47.8164 38.2534 16.5161 5.62219 47.8164 5.6222 -25.06 GPRESSAVG: 43259500 -33.3854 37.8998 47.1971 36.923 15.3027 6.06869 47.7614 5.66846 -23.0619 TIMING: 43259500 CPU: 42404.3, 0.00928415/step Wall: 42404.3, 0.00928415/step, 17.3833 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43259500 1887.2125 10337.2901 6848.2246 98.7170 -81534.6737 730.0722 0.0000 0.0000 24495.3498 -37137.8075 311.2901 -61633.1573 -36944.9888 309.5904 240.2109 257.6705 350976.0397 -14.1752 -13.7149 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 508.721 39.0782 77.762 39.0782 -41.3779 -36.66 77.762 -36.66 533.278 GPRESSURE: 43260000 511.344 -114.082 82.2559 -3.13273 32.6167 -71.7199 44.2653 -87.091 420.648 PRESSAVG: 43260000 -83.7997 8.92722 16.3262 8.92722 76.0267 5.30853 16.3262 5.30853 -14.0101 GPRESSAVG: 43260000 -83.5457 10.2277 17.4067 8.17022 75.8288 5.2423 15.5206 5.42834 -15.6265 TIMING: 43260000 CPU: 42409, 0.00934261/step Wall: 42409, 0.00934261/step, 17.4914 hours remaining, 3901.652344 MB of memory 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 1910.2516 10537.3509 6845.1059 88.2796 -81603.3945 959.2920 0.0000 0.0000 24381.9509 -36881.1636 309.8490 -61263.1145 -36713.8710 310.8193 333.5402 321.5363 350921.1571 -7.2610 -7.7811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43260000 LDB: ============= START OF LOAD BALANCING ============== 42412.4 LDB: ============== END OF LOAD BALANCING =============== 42412.4 LDB: =============== DONE WITH MIGRATION ================ 42412.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42412.8 LDB: Largest compute 3083 load 0.042156 is 12.8% of average load 0.328588 LDB: Average compute 0.011232 is 3.4% of average load 0.328588 LDB: TIME 42412.8 LOAD: AVG 0.328588 MAX 0.354487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42412.8 LOAD: AVG 0.328588 MAX 0.354487 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42412.8 LOAD: AVG 0.328588 MAX 0.346327 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42412.8 LDB: =============== DONE WITH MIGRATION ================ 42412.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43260500 55.1135 187.516 -356.552 187.516 246.896 469.55 -356.552 469.55 178.628 GPRESSURE: 43260500 65.4265 271.361 -212.796 -43.3444 281.634 408.786 -260.103 238.14 134.673 PRESSAVG: 43260500 -15.4134 -13.6556 14.814 -13.6556 5.50492 22.3205 14.814 22.3205 -6.57528 GPRESSAVG: 43260500 -15.6547 -14.6469 13.0007 -12.3224 6.30758 22.2002 14.3329 24.4821 -6.21076 TIMING: 43260500 CPU: 42413.7, 0.00934915/step Wall: 42413.7, 0.00934915/step, 17.5024 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43260500 1876.9171 10446.4489 6845.1133 79.8365 -81114.4586 570.0505 0.0000 0.0000 24374.3777 -36921.7146 309.7528 -61296.0923 -36732.6200 310.6560 160.2124 160.5776 350924.1378 -5.4946 -5.1860 PRESSURE: 43261000 28.4731 128.248 -53.672 128.248 22.9249 145.656 -53.672 145.656 -227.227 GPRESSURE: 43261000 -44.3727 80.4705 -57.7368 262.627 62.2907 69.1424 -102.055 321.143 -85.4038 PRESSAVG: 43261000 -9.79289 5.26168 23.0172 5.26168 14.9504 -36.2609 23.0172 -36.2609 0.254673 GPRESSAVG: 43261000 -9.47472 5.56628 23.9409 4.7796 14.4103 -36.1797 24.2349 -37.6018 -0.283056 TIMING: 43261000 CPU: 42418.3, 0.00928872/step Wall: 42418.3, 0.00928872/step, 17.388 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43261000 1902.2300 10459.9079 6914.8118 103.6477 -80987.3728 460.5980 0.0000 0.0000 24344.0457 -36802.1317 309.3673 -61146.1774 -36624.4177 310.7467 -58.6097 -22.4952 349469.8888 1.8040 1.5508 PRESSURE: 43261500 338.531 -39.9057 2.31284 -39.9057 -140.982 -201.011 2.31284 -201.011 -70.0319 GPRESSURE: 43261500 380.482 -32.2604 -29.7957 23.135 -158.972 -143.337 2.32992 -20.766 -58.0085 PRESSAVG: 43261500 -38.776 30.5671 41.5586 30.5671 19.5852 0.424031 41.5586 0.424031 -7.79009 GPRESSAVG: 43261500 -39.3543 30.3338 42.197 30.5964 19.5971 1.19728 40.3719 2.2589 -5.84853 TIMING: 43261500 CPU: 42422.9, 0.00925482/step Wall: 42422.9, 0.00925482/step, 17.3232 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43261500 1990.3709 10326.2740 6886.1230 106.5545 -81354.7584 516.0997 0.0000 0.0000 24571.7013 -36957.6350 312.2604 -61529.3363 -36775.8256 310.9581 42.5056 54.5004 349493.4230 -8.9936 -8.5352 LDB: ============= START OF LOAD BALANCING ============== 42427.2 LDB: ============== END OF LOAD BALANCING =============== 42427.2 LDB: =============== DONE WITH MIGRATION ================ 42427.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42427.6 LDB: Largest compute 3083 load 0.043936 is 13.4% of average load 0.327285 LDB: Average compute 0.011226 is 3.4% of average load 0.327285 LDB: TIME 42427.6 LOAD: AVG 0.327285 MAX 0.35087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42427.6 LOAD: AVG 0.327285 MAX 0.35087 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42427.6 LOAD: AVG 0.327285 MAX 0.34405 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42427.6 LDB: =============== DONE WITH MIGRATION ================ 42427.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43262000 282.266 110.589 245.403 110.589 -263.411 -88.0584 245.403 -88.0584 110.499 GPRESSURE: 43262000 319.313 58.6499 435.866 3.33265 -86.3764 27.9973 208.334 -189.984 -68.3293 PRESSAVG: 43262000 -6.66452 -25.7412 62.3961 -25.7412 -44.976 -27.1516 62.3961 -27.1516 -16.1699 GPRESSAVG: 43262000 -6.9246 -24.9605 64.6371 -24.5835 -45.1311 -27.9855 61.5086 -27.2524 -15.8538 TIMING: 43262000 CPU: 42427.6, 0.00924168/step Wall: 42427.6, 0.00924168/step, 17.2973 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43262000 1924.8310 10418.0791 6909.6612 104.4731 -81325.9404 662.5182 0.0000 0.0000 24232.4316 -37073.9462 307.9489 -61306.3778 -36892.3235 310.1794 43.1182 54.8691 351824.9405 -22.6035 -22.6365 PRESSURE: 43262500 -25.395 -148.171 267.093 -148.171 -483.366 -32.0202 267.093 -32.0202 184.033 GPRESSURE: 43262500 -77.1094 -15.5782 176.685 -94.0064 -450.117 17.0755 322.656 -385.798 272.823 PRESSAVG: 43262500 -3.51392 -75.4283 -22.5758 -75.4283 15.5808 -28.2984 -22.5758 -28.2984 -21.4061 GPRESSAVG: 43262500 -4.93689 -75.0929 -22.4075 -74.2651 18.1739 -29.9187 -21.9067 -28.7747 -21.7033 TIMING: 43262500 CPU: 42432.2, 0.00923328/step Wall: 42432.2, 0.00923328/step, 17.2803 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43262500 1940.8260 10267.6952 6924.1233 84.4908 -81467.6748 665.0160 0.0000 0.0000 24334.8605 -37250.6630 309.2506 -61585.5235 -37070.9430 309.0807 -108.2426 -84.8009 348732.5293 -3.1131 -2.8221 PRESSURE: 43263000 295.338 -68.625 -306.861 -68.625 125.392 41.0032 -306.861 41.0032 169.802 GPRESSURE: 43263000 338.876 -124.146 -192.949 -78.6438 187.616 170.129 -221.286 -228.653 171.599 PRESSAVG: 43263000 63.0467 -28.7646 20.8383 -28.7646 34.4536 -34.3048 20.8383 -34.3048 12.3708 GPRESSAVG: 43263000 62.7605 -26.729 20.9113 -30.0754 34.1705 -35.3031 19.9643 -34.5063 13.0838 TIMING: 43263000 CPU: 42436.8, 0.00919625/step Wall: 42436.8, 0.00919625/step, 17.2098 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43263000 1894.6840 10369.9844 6915.9074 100.5166 -82089.0242 1203.9966 0.0000 0.0000 24260.1537 -37343.7815 308.3012 -61603.9352 -37176.0981 308.5615 196.8439 232.6967 351335.4896 36.6237 36.6716 LDB: ============= START OF LOAD BALANCING ============== 42442 LDB: ============== END OF LOAD BALANCING =============== 42442 LDB: =============== DONE WITH MIGRATION ================ 42442 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42442.4 LDB: Largest compute 3084 load 0.042598 is 13.0% of average load 0.328588 LDB: Average compute 0.011219 is 3.4% of average load 0.328588 LDB: TIME 42442.4 LOAD: AVG 0.328588 MAX 0.35239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42442.4 LOAD: AVG 0.328588 MAX 0.35239 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42442.4 LOAD: AVG 0.328588 MAX 0.345715 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42442.4 LDB: =============== DONE WITH MIGRATION ================ 42442.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43263500 -281.957 -23.0119 432.255 -23.0119 147.473 540.604 432.255 540.604 302.76 GPRESSURE: 43263500 -205.868 13.7671 374.026 204.031 185.053 418.427 309.577 358.226 324.966 PRESSAVG: 43263500 46.5611 -43.2645 4.03309 -43.2645 -27.0747 4.44656 4.03309 4.44656 -11.5971 GPRESSAVG: 43263500 47.8191 -41.5068 4.46843 -43.6726 -27.9485 2.8555 6.69396 3.51965 -11.6244 TIMING: 43263500 CPU: 42441.4, 0.00921412/step Wall: 42441.4, 0.00921412/step, 17.2419 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43263500 1914.9046 10490.6886 6908.2502 73.2183 -81711.7042 733.9719 0.0000 0.0000 24402.0803 -37188.5903 310.1048 -61590.6706 -37012.3983 309.5114 56.0922 101.3836 350941.7869 2.6298 2.7488 PRESSURE: 43264000 -551.463 21.0295 93.4125 21.0295 72.2438 114.508 93.4125 114.508 286.59 GPRESSURE: 43264000 -377.849 -110.11 1.29597 94.8021 59.023 102.623 157.943 207.94 179.147 PRESSAVG: 43264000 16.3918 39.7335 13.4484 39.7335 -44.3371 -6.17478 13.4484 -6.17478 1.20634 GPRESSAVG: 43264000 19.6244 38.2778 12.8373 37.7778 -44.6172 -5.27005 12.9272 -6.70892 0.548909 TIMING: 43264000 CPU: 42446, 0.00927715/step Wall: 42446, 0.00927715/step, 17.3586 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43264000 1870.6967 10517.7305 6886.3302 89.9802 -81528.4202 761.4675 0.0000 0.0000 24506.6644 -36895.5506 311.4339 -61402.2150 -36717.9916 309.8916 -64.2097 -46.5597 350875.0122 -8.9130 -8.1480 PRESSURE: 43264500 426.22 270.75 -176.269 270.75 242.655 -34.3136 -176.269 -34.3136 -261.012 GPRESSURE: 43264500 479.738 206.825 -20.616 22.8221 194.16 27.2021 -136.59 212.272 -226.338 PRESSAVG: 43264500 -36.6285 -7.49264 -42.8695 -7.49264 1.72363 -60.8828 -42.8695 -60.8828 17.2923 GPRESSAVG: 43264500 -37.7611 -9.45103 -42.6869 -7.17253 2.14013 -59.6931 -41.8964 -60.4725 17.099 TIMING: 43264500 CPU: 42450.7, 0.00935089/step Wall: 42450.7, 0.00935089/step, 17.4952 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43264500 1877.9068 10624.6064 6893.9730 83.0059 -81532.0172 722.1564 0.0000 0.0000 24430.8261 -36899.5426 310.4701 -61330.3686 -36727.7234 310.4783 135.9542 149.1869 350742.0490 -5.8708 -6.1740 LDB: ============= START OF LOAD BALANCING ============== 42456.9 LDB: ============== END OF LOAD BALANCING =============== 42456.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42456.9 LDB: ============= START OF LOAD BALANCING ============== 42457.2 LDB: Largest compute 3084 load 0.046810 is 14.3% of average load 0.327638 LDB: Average compute 0.011174 is 3.4% of average load 0.327638 LDB: TIME 42457.2 LOAD: AVG 0.327638 MAX 0.356325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42457.2 LOAD: AVG 0.327638 MAX 0.356325 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42457.2 LOAD: AVG 0.327638 MAX 0.345342 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42457.2 LDB: =============== DONE WITH MIGRATION ================ 42457.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43265000 WRITING COORDINATES TO RESTART FILE AT STEP 43265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43265000 -166.265 -485.245 -416.682 -485.245 -773.836 149.229 -416.682 149.229 -486.042 GPRESSURE: 43265000 -205.314 -309.186 -475.249 -452.366 -741.951 10.8925 -77.0417 201.36 -393.668 PRESSAVG: 43265000 -18.7138 -14.7841 1.62987 -14.7841 -15.1257 5.28901 1.62987 5.28901 -26.4111 GPRESSAVG: 43265000 -18.1152 -13.881 1.77933 -13.9896 -17.704 4.11981 1.59098 5.48495 -28.0405 TIMING: 43265000 CPU: 42455.4, 0.00932453/step Wall: 42455.4, 0.00932453/step, 17.4446 hours remaining, 3901.652344 MB of memory 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 1929.9194 10328.5516 6948.5515 94.7459 -81264.4518 548.7040 0.0000 0.0000 24485.8649 -36928.1145 311.1696 -61413.9794 -36748.4694 310.8681 -475.3812 -446.9778 351270.4492 -20.0835 -21.2866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43265000 PRESSURE: 43265500 419.897 -345.866 326.669 -345.866 642.478 62.7042 326.669 62.7042 6.19813 GPRESSURE: 43265500 460.725 -333.772 96.587 -379.152 572.955 146.509 308.845 61.9509 105.546 PRESSAVG: 43265500 -39.5991 -3.24784 -9.29319 -3.24784 13.4548 -18.8148 -9.29319 -18.8148 -8.83232 GPRESSAVG: 43265500 -41.2468 -4.55146 -8.6591 -0.696522 14.8323 -18.5435 -10.6806 -19.788 -8.73992 TIMING: 43265500 CPU: 42460, 0.00926144/step Wall: 42460, 0.00926144/step, 17.3253 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43265500 1841.6737 10419.5176 6871.4200 84.1889 -81421.7209 865.3361 0.0000 0.0000 24288.4979 -37051.0868 308.6614 -61339.5847 -36880.6917 310.0655 356.1910 379.7419 351583.2854 -11.6589 -11.7181 PRESSURE: 43266000 -200.64 -365.289 -275.615 -365.289 114.395 -287.545 -275.615 -287.545 -38.6968 GPRESSURE: 43266000 -271.887 -351.304 -281.884 -291.783 165.805 -394.548 -390.542 -253.872 17.199 PRESSAVG: 43266000 -3.44711 -44.5249 -12.9751 -44.5249 3.9333 -0.605772 -12.9751 -0.605771 -19.1436 GPRESSAVG: 43266000 -2.53038 -41.5936 -12.6763 -44.029 3.85344 -0.144647 -12.9382 -1.28163 -17.1113 TIMING: 43266000 CPU: 42464.6, 0.00931489/step Wall: 42464.6, 0.00931489/step, 17.424 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43266000 1923.7671 10426.4411 6827.5570 95.7298 -81320.9520 658.0771 0.0000 0.0000 24548.0498 -36841.3301 311.9598 -61389.3798 -36661.6466 309.6017 -41.6472 -29.6278 351838.2992 -6.2191 -5.2628 PRESSURE: 43266500 299.355 398.771 -284.638 398.771 -235.6 -95.2589 -284.638 -95.2589 -200.73 GPRESSURE: 43266500 183.986 360.399 -307.037 361.911 -224.187 12.2049 -271.503 -110.373 -14.5697 PRESSAVG: 43266500 22.1261 12.4954 -21.5431 12.4954 11.9099 -8.65326 -21.5431 -8.65326 9.93202 GPRESSAVG: 43266500 23.2864 9.97861 -21.097 12.143 10.7404 -7.85109 -19.2995 -7.74519 10.798 TIMING: 43266500 CPU: 42469.3, 0.00930059/step Wall: 42469.3, 0.00930059/step, 17.396 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43266500 1880.1805 10421.7984 6876.1858 86.4636 -81380.0349 724.2700 0.0000 0.0000 24337.0983 -37054.0381 309.2790 -61391.1364 -36877.5856 310.7484 -45.6585 -18.2566 352360.2238 14.6560 14.9416 LDB: ============= START OF LOAD BALANCING ============== 42471.8 LDB: ============== END OF LOAD BALANCING =============== 42471.8 LDB: =============== DONE WITH MIGRATION ================ 42471.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42472.1 LDB: Largest compute 1642 load 0.041939 is 12.8% of average load 0.327849 LDB: Average compute 0.011195 is 3.4% of average load 0.327849 LDB: TIME 42472.1 LOAD: AVG 0.327849 MAX 0.357469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42472.1 LOAD: AVG 0.327849 MAX 0.357469 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42472.1 LOAD: AVG 0.327849 MAX 0.345402 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42472.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42472.1 PRESSURE: 43267000 47.4886 -16.2208 -423.375 -16.2208 529.787 59.9203 -423.375 59.9203 -258.352 GPRESSURE: 43267000 141.576 -44.5191 -470.723 -6.46523 373.262 -95.4766 -234.2 72.9731 -167.555 PRESSAVG: 43267000 52.3583 -57.4177 -50.7114 -57.4177 -11.0921 -93.534 -50.7114 -93.534 -26.5867 GPRESSAVG: 43267000 50.6348 -56.8768 -51.7691 -57.7111 -12.8608 -95.0655 -51.1285 -93.3492 -29.5595 TIMING: 43267000 CPU: 42473.9, 0.00930813/step Wall: 42473.9, 0.00930814/step, 17.4088 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43267000 1909.3891 10450.0129 6843.4729 89.6481 -81426.9469 689.3558 0.0000 0.0000 24500.3474 -36944.7207 311.3536 -61445.0681 -36769.2131 309.9073 106.3081 115.7612 350997.5746 4.8932 2.7382 PRESSURE: 43267500 -148.326 77.4199 70.8676 77.4199 211.735 306.19 70.8676 306.19 -367.855 GPRESSURE: 43267500 -289.4 31.7574 130.134 -78.5447 267.836 407.126 151.824 469.227 -201 PRESSAVG: 43267500 27.1314 32.4355 -17.5844 32.4355 22.779 -23.1299 -17.5844 -23.1299 -31.7576 GPRESSAVG: 43267500 26.2481 30.5488 -17.2816 31.6491 23.3386 -21.8073 -15.0029 -23.2067 -32.44 TIMING: 43267500 CPU: 42478.6, 0.00933223/step Wall: 42478.6, 0.00933223/step, 17.4526 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43267500 1950.3631 10389.0125 6872.8858 91.1253 -81626.6108 843.5300 0.0000 0.0000 24194.2273 -37285.4668 307.4634 -61479.6941 -37107.5837 309.3431 -101.4819 -74.1882 350718.8756 6.0509 5.7156 PRESSURE: 43268000 361.372 329.824 78.1118 329.824 205.188 -141.017 78.1118 -141.017 -75.6878 GPRESSURE: 43268000 349.487 407.407 129.759 593.922 230.291 -160.626 -57.5256 -333.314 -35.2012 PRESSAVG: 43268000 44.5605 64.5633 53.4501 64.5633 -36.531 -41.8455 53.4501 -41.8455 0.666104 GPRESSAVG: 43268000 44.6021 64.1351 53.9682 64.7657 -35.9967 -42.3097 52.3157 -43.2608 -0.188338 TIMING: 43268000 CPU: 42483.2, 0.00926654/step Wall: 42483.2, 0.00926654/step, 17.3284 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43268000 1907.5314 10422.9108 6903.5156 87.2749 -81531.6097 702.2837 0.0000 0.0000 24169.1938 -37338.8995 307.1453 -61508.0933 -37159.9349 309.0169 163.6240 181.5257 350960.7489 2.8985 2.8057 LDB: ============= START OF LOAD BALANCING ============== 42486.6 LDB: ============== END OF LOAD BALANCING =============== 42486.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42486.6 LDB: ============= START OF LOAD BALANCING ============== 42487 LDB: Largest compute 454 load 0.044627 is 13.6% of average load 0.328154 LDB: Average compute 0.011202 is 3.4% of average load 0.328154 LDB: TIME 42487 LOAD: AVG 0.328154 MAX 0.355362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42487 LOAD: AVG 0.328154 MAX 0.355362 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42487 LOAD: AVG 0.328154 MAX 0.345923 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42487 LDB: =============== DONE WITH MIGRATION ================ 42487 Info: useSync: 1 useProxySync: 0 PRESSURE: 43268500 -348.331 -301.572 197.066 -301.572 -273.1 -28.2012 197.066 -28.2012 -367.329 GPRESSURE: 43268500 -397.95 -60.2113 222.348 -417.956 -220.906 -96.2623 169.686 75.9763 -370.268 PRESSAVG: 43268500 -14.1114 -14.5827 8.94073 -14.5827 13.2556 -58.8439 8.94073 -58.8439 -4.02924 GPRESSAVG: 43268500 -15.4701 -12.3555 9.41233 -16.422 13.7068 -57.6125 6.38242 -58.4926 -3.11316 TIMING: 43268500 CPU: 42487.9, 0.00927062/step Wall: 42487.9, 0.00927062/step, 17.3348 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43268500 1952.1879 10453.5102 6867.4738 91.2425 -81478.8771 690.2874 0.0000 0.0000 24312.6670 -37111.5085 308.9685 -61424.1754 -36943.8611 309.4499 -329.5866 -329.7082 351083.6130 -1.6283 -1.6255 PRESSURE: 43269000 -198.53 -167.874 -307.685 -167.874 -124.992 312.763 -307.685 312.763 -164.794 GPRESSURE: 43269000 -179.57 -18.3279 -429.642 -15.749 -36.1928 296.761 -329.704 360.013 -264.932 PRESSAVG: 43269000 31.3682 13.0359 2.43002 13.0359 -32.2575 -19.1624 2.43002 -19.1624 11.0844 GPRESSAVG: 43269000 30.7343 13.255 2.21151 14.4456 -30.4503 -18.7698 3.71659 -17.9397 11.958 TIMING: 43269000 CPU: 42492.5, 0.0092911/step Wall: 42492.5, 0.0092911/step, 17.3718 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43269000 1935.4376 10431.8598 6872.3200 86.5815 -81335.1085 526.6538 0.0000 0.0000 24452.2418 -37030.0140 310.7423 -61482.2558 -36845.7987 310.2204 -162.7722 -160.2318 351906.3978 3.3984 4.0806 PRESSURE: 43269500 -475.195 -48.1788 62.0519 -48.1788 27.0684 -282.676 62.0519 -282.676 -432.459 GPRESSURE: 43269500 -392.362 -92.4826 100.874 -152.315 48.5367 -307.634 220.272 -269.236 -480.826 PRESSAVG: 43269500 16.2854 56.8699 31.0865 56.8699 -25.2231 -35.2422 31.0865 -35.2422 -0.463486 GPRESSAVG: 43269500 17.3053 55.0862 29.5821 56.445 -24.9442 -37.243 31.3026 -36.8075 -0.449488 TIMING: 43269500 CPU: 42497.2, 0.00929153/step Wall: 42497.2, 0.00929153/step, 17.3713 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43269500 1869.0588 10436.7083 6910.2936 80.7650 -81419.9238 562.4275 0.0000 0.0000 24508.0665 -37052.6039 311.4517 -61560.6704 -36865.5578 309.8782 -293.5288 -274.8837 350540.4932 -3.1337 -2.6961 LDB: ============= START OF LOAD BALANCING ============== 42501.5 LDB: ============== END OF LOAD BALANCING =============== 42501.5 LDB: =============== DONE WITH MIGRATION ================ 42501.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42501.9 LDB: Largest compute 1536 load 0.041681 is 12.7% of average load 0.328977 LDB: Average compute 0.011206 is 3.4% of average load 0.328977 LDB: TIME 42501.9 LOAD: AVG 0.328977 MAX 0.355036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42501.9 LOAD: AVG 0.328977 MAX 0.355036 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42501.9 LOAD: AVG 0.328977 MAX 0.345961 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42501.9 LDB: =============== DONE WITH MIGRATION ================ 42501.9 Info: useSync: 1 useProxySync: 0 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 3.17099 289.396 57.1511 289.396 -34.3456 -41.6471 57.1511 -41.6471 98.6501 GPRESSURE: 43270000 -22.4515 206.285 -16.5129 295.005 50.8794 62.3197 -106.229 17.3733 72.0005 PRESSAVG: 43270000 -3.55031 48.3083 13.4675 48.3083 11.9566 -41.837 13.4675 -41.837 19.5474 GPRESSAVG: 43270000 -5.72234 47.6487 14.2394 48.1897 12.786 -42.3642 12.2741 -42.515 19.3638 TIMING: 43270000 CPU: 42501.8, 0.00929313/step Wall: 42501.8, 0.00929313/step, 17.373 hours remaining, 3901.652344 MB of memory 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 1840.5607 10522.6060 6904.4007 96.9905 -81200.5611 416.6739 0.0000 0.0000 24364.1733 -37055.1559 309.6231 -61419.3292 -36884.9217 310.5163 22.4918 33.4761 350952.4446 9.3179 8.8092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43270000 PRESSURE: 43270500 -43.7305 192.82 53.9451 192.82 266.771 -851.44 53.9451 -851.44 544.51 GPRESSURE: 43270500 -40.7268 142.854 -4.40243 51.5975 241.406 -864.728 -149.283 -705.064 643.183 PRESSAVG: 43270500 21.9753 46.0021 17.3245 46.0021 -0.956458 -93.8065 17.3245 -93.8065 -11.1369 GPRESSAVG: 43270500 20.8906 45.6493 17.717 43.7678 -1.25835 -95.7814 17.8252 -94.157 -10.6537 TIMING: 43270500 CPU: 42506.4, 0.00922658/step Wall: 42506.4, 0.00922658/step, 17.2473 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43270500 1927.2456 10455.8949 6902.7401 100.3411 -81225.1864 669.6120 0.0000 0.0000 24334.5143 -36834.8384 309.2462 -61169.3527 -36666.2502 310.5360 255.8502 281.2872 351518.5790 3.2940 2.9929 PRESSURE: 43271000 -174.764 -124.91 172.51 -124.91 127.896 -189.253 172.51 -189.253 316.89 GPRESSURE: 43271000 -22.9525 -276.266 168.564 -119.868 -15.2867 -191.785 -45.2469 -72.8121 369.831 PRESSAVG: 43271000 -58.1388 79.1178 -10.1264 79.1178 32.6198 9.37255 -10.1264 9.37255 -8.93344 GPRESSAVG: 43271000 -57.8756 79.8823 -8.4318 80.3881 32.1704 9.98116 -12.8297 10.2278 -9.49244 TIMING: 43271000 CPU: 42511, 0.00921113/step Wall: 42511, 0.00921113/step, 17.2171 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43271000 1891.2156 10423.1388 6848.0246 96.0145 -81347.5033 684.9280 0.0000 0.0000 24188.7800 -37215.4019 307.3942 -61404.1818 -37034.6116 310.3684 90.0075 110.5307 351529.8839 -11.4841 -11.7326 LDB: ============= START OF LOAD BALANCING ============== 42516.3 LDB: ============== END OF LOAD BALANCING =============== 42516.3 LDB: =============== DONE WITH MIGRATION ================ 42516.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42516.7 LDB: Largest compute 666 load 0.043048 is 13.1% of average load 0.328488 LDB: Average compute 0.011193 is 3.4% of average load 0.328488 LDB: TIME 42516.7 LOAD: AVG 0.328488 MAX 0.351584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42516.7 LOAD: AVG 0.328488 MAX 0.351584 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42516.7 LOAD: AVG 0.328488 MAX 0.344942 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42516.7 LDB: =============== DONE WITH MIGRATION ================ 42516.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43271500 -139.114 -133.461 -472.805 -133.461 -359.424 371.016 -472.805 371.016 -135.482 GPRESSURE: 43271500 -78.8644 -24.6009 -419.124 -93.0092 -261.788 309.225 -306.83 188.937 -165.868 PRESSAVG: 43271500 31.886 -29.6786 -47.6312 -29.6786 -14.3532 27.5431 -47.6312 27.5431 8.81707 GPRESSAVG: 43271500 30.9852 -26.7949 -48.1406 -30.9392 -14.5248 28.8713 -44.374 26.2275 7.94887 TIMING: 43271500 CPU: 42515.7, 0.00929429/step Wall: 42515.7, 0.0092943/step, 17.3713 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43271500 1929.9060 10383.2146 6881.1924 85.6355 -81207.1281 547.8980 0.0000 0.0000 24773.0340 -36606.2477 314.8189 -61379.2817 -36422.9090 310.2517 -211.3399 -168.8401 351604.3454 8.7833 8.1364 PRESSURE: 43272000 630.967 -77.5496 -34.2831 -77.5496 83.7694 -126.756 -34.2831 -126.756 500.321 GPRESSURE: 43272000 603.093 -133.347 -42.7949 53.7807 181.153 -157.839 159.934 39.3386 504.538 PRESSAVG: 43272000 15.6519 6.75578 -61.6926 6.75578 -48.0875 -17.5069 -61.6926 -17.5069 0.848549 GPRESSAVG: 43272000 14.932 6.88404 -62.7942 7.4153 -48.591 -16.6585 -61.723 -19.1144 1.28433 TIMING: 43272000 CPU: 42520.3, 0.00925835/step Wall: 42520.3, 0.00925835/step, 17.3028 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43272000 1920.1079 10544.1534 6881.4321 92.2775 -81632.0488 806.5659 0.0000 0.0000 24645.0901 -36742.4219 313.1930 -61387.5120 -36567.2732 312.6963 405.0194 429.5945 350804.5152 -10.5290 -10.7916 PRESSURE: 43272500 246.511 -8.61489 187.977 -8.61489 15.4137 238.424 187.977 238.424 398.191 GPRESSURE: 43272500 281.707 35.5512 63.1935 -214.627 29.714 319.515 201.712 179.242 424.131 PRESSAVG: 43272500 -12.0442 11.8614 -15.9575 11.8614 -28.9037 -14.7955 -15.9575 -14.7955 11.607 GPRESSAVG: 43272500 -13.3759 11.1462 -14.0995 10.6812 -29.9432 -16.0311 -16.6043 -12.6817 13.2567 TIMING: 43272500 CPU: 42525, 0.00931625/step Wall: 42525, 0.00931625/step, 17.4097 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43272500 1918.2861 10618.3568 6798.8546 91.4932 -81398.9068 646.1015 0.0000 0.0000 24515.8438 -36809.9708 311.5505 -61325.8146 -36633.2459 312.2200 220.0388 245.1841 351106.0274 -9.7803 -10.0208 LDB: ============= START OF LOAD BALANCING ============== 42531.2 LDB: ============== END OF LOAD BALANCING =============== 42531.2 LDB: =============== DONE WITH MIGRATION ================ 42531.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42531.5 LDB: Largest compute 1338 load 0.041570 is 12.7% of average load 0.328073 LDB: Average compute 0.011238 is 3.4% of average load 0.328073 LDB: TIME 42531.5 LOAD: AVG 0.328073 MAX 0.354227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42531.5 LOAD: AVG 0.328073 MAX 0.354227 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42531.5 LOAD: AVG 0.328073 MAX 0.344434 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42531.5 LDB: =============== DONE WITH MIGRATION ================ 42531.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43273000 300.806 157.153 -115.217 157.153 -254.463 -42.2845 -115.217 -42.2845 474.849 GPRESSURE: 43273000 514.816 90.9751 -15.1178 147.489 -167.8 -115.045 -136.011 -135.383 248.338 PRESSAVG: 43273000 -11.4823 -0.169864 -53.3862 -0.169864 52.4356 -26.9202 -53.3862 -26.9202 3.26458 GPRESSAVG: 43273000 -10.1992 1.90985 -53.0458 -2.0417 52.6277 -25.3989 -53.887 -27.5918 2.38682 TIMING: 43273000 CPU: 42529.6, 0.00933284/step Wall: 42529.6, 0.00933284/step, 17.4395 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43273000 1884.3066 10429.7166 6910.9383 85.0516 -81442.3206 619.8558 0.0000 0.0000 24515.8268 -36996.6250 311.5503 -61512.4517 -36819.7415 310.5451 173.7307 198.4514 349877.9715 14.7393 14.9384 PRESSURE: 43273500 -100.978 -136.871 71.241 -136.871 350.474 -19.1358 71.241 -19.1358 241.519 GPRESSURE: 43273500 -50.146 -116.406 42.4127 -16.0521 447.047 -129.693 39.9932 208.882 134.507 PRESSAVG: 43273500 -5.87334 28.2259 -33.1081 28.2259 47.1439 -1.08369 -33.1081 -1.08369 -12.3645 GPRESSAVG: 43273500 -6.4312 27.7281 -31.8286 31.175 45.6717 -1.32182 -34.2721 -1.19064 -10.5095 TIMING: 43273500 CPU: 42534.3, 0.00925626/step Wall: 42534.3, 0.00925626/step, 17.2951 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43273500 1943.8953 10332.2258 6947.5538 81.9952 -81394.1471 556.1242 0.0000 0.0000 24623.6251 -36908.7277 312.9202 -61532.3528 -36732.5662 310.4915 163.6717 177.1360 349394.6167 9.6354 9.5770 PRESSURE: 43274000 -541.01 -98.7048 129.29 -98.7048 -359.143 402.784 129.29 402.784 -216.989 GPRESSURE: 43274000 -359.179 -51.9732 96.4282 -180.957 -395.831 553.791 55.3876 353.266 -245.328 PRESSAVG: 43274000 -34.6662 -3.95807 0.847279 -3.95807 -4.76113 9.85223 0.847279 9.85223 9.86288 GPRESSAVG: 43274000 -35.3996 -2.33102 0.421693 -5.38605 -5.13832 9.63235 0.807772 10.6784 9.16855 TIMING: 43274000 CPU: 42538.9, 0.00925753/step Wall: 42538.9, 0.00925753/step, 17.2962 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43274000 1928.2095 10324.2577 6911.1418 100.1142 -81174.3157 613.5044 0.0000 0.0000 24446.9530 -36850.1351 310.6751 -61297.0881 -36675.9999 311.4348 -372.3807 -333.4458 350861.1223 -9.8548 -10.4565 PRESSURE: 43274500 -19.8322 108.149 218.442 108.149 -419.193 -261.902 218.442 -261.902 -327.712 GPRESSURE: 43274500 38.1096 -90.5615 410.244 106.875 -301.772 -112.569 13.4163 -151.346 -404.144 PRESSAVG: 43274500 4.81689 53.3146 -53.3679 53.3146 -38.4626 4.65459 -53.3679 4.65459 -9.24326 GPRESSAVG: 43274500 6.63334 53.0798 -52.3782 53.5941 -38.7415 2.98867 -55.1616 4.65703 -10.4435 TIMING: 43274500 CPU: 42543.5, 0.00922177/step Wall: 42543.5, 0.00922177/step, 17.2281 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43274500 1924.6756 10394.1901 6861.8380 91.0909 -81456.2426 723.9993 0.0000 0.0000 24574.1338 -36886.3148 312.2913 -61460.4486 -36707.6807 310.7048 -255.5789 -222.6023 350953.3535 -14.2963 -14.1839 LDB: ============= START OF LOAD BALANCING ============== 42546 LDB: ============== END OF LOAD BALANCING =============== 42546 LDB: =============== DONE WITH MIGRATION ================ 42546 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42546.3 LDB: Largest compute 1338 load 0.042922 is 13.1% of average load 0.328494 LDB: Average compute 0.011203 is 3.4% of average load 0.328494 LDB: TIME 42546.3 LOAD: AVG 0.328494 MAX 0.352141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42546.3 LOAD: AVG 0.328494 MAX 0.352141 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42546.3 LOAD: AVG 0.328494 MAX 0.345693 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42546.4 LDB: =============== DONE WITH MIGRATION ================ 42546.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43275000 16.1448 -53.3723 390.573 -53.3723 -35.5705 -135.877 390.573 -135.877 -10.7144 GPRESSURE: 43275000 -96.479 -49.0088 360.362 -203.984 14.7066 -197.051 285.295 -30.2141 116.296 PRESSAVG: 43275000 30.7615 1.91804 17.8689 1.91804 -39.5218 -1.40745 17.8689 -1.40745 -10.2515 GPRESSAVG: 43275000 28.9699 3.49694 17.8034 2.9641 -38.2723 -0.798754 18.6016 0.804846 -9.32392 TIMING: 43275000 CPU: 42548.2, 0.00928874/step Wall: 42548.2, 0.00928874/step, 17.3519 hours remaining, 3901.652344 MB of memory 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 1906.1375 10412.2307 6879.3592 95.5793 -81211.1354 601.5019 0.0000 0.0000 24457.5596 -36858.7671 310.8099 -61316.3267 -36687.6277 311.0027 -10.0467 11.5080 351633.4938 -6.3373 -6.2088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43275000 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: 43275500 -444.822 -12.1357 241.552 -12.1357 76.273 184.704 241.552 184.704 120.544 GPRESSURE: 43275500 -415.458 173.363 433.515 -61.8169 191.057 42.9592 252.147 173.271 95.9913 PRESSAVG: 43275500 74.2423 33.1203 43.9212 33.1203 -31.6736 -29.0453 43.9212 -29.0453 -7.35262 GPRESSAVG: 43275500 74.8233 32.0786 40.7563 31.3048 -32.3486 -28.6634 44.3965 -29.7646 -6.37522 TIMING: 43275500 CPU: 42552.8, 0.00935543/step Wall: 42552.8, 0.00935543/step, 17.4752 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43275500 1897.3134 10379.1821 6918.2945 91.1053 -81421.3271 685.5995 0.0000 0.0000 24406.0575 -37043.7748 310.1554 -61449.8323 -36869.0813 310.1860 -82.6685 -42.8032 351091.4418 11.7387 12.0332 PRESSURE: 43276000 387.002 10.9961 -36.7348 10.9961 211.224 386.828 -36.7348 386.828 -325.584 GPRESSURE: 43276000 257.782 -202.238 -8.40394 193.112 210.402 408.241 -26.9962 439.496 -178.688 PRESSAVG: 43276000 -21.9395 35.7905 -17.7256 35.7905 -22.9028 6.09679 -17.7256 6.09679 11.4023 GPRESSAVG: 43276000 -22.3639 36.4924 -17.2112 35.1983 -23.6791 7.33915 -15.7983 6.90777 10.7618 TIMING: 43276000 CPU: 42557.5, 0.0092477/step Wall: 42557.5, 0.0092477/step, 17.2726 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43276000 1858.5259 10436.7678 6879.3349 92.7327 -81400.7744 816.0153 0.0000 0.0000 24119.1166 -37198.2812 306.5089 -61317.3978 -37040.4767 309.5670 90.8807 96.4987 351444.4756 -11.1467 -11.7604 LDB: ============= START OF LOAD BALANCING ============== 42560.8 LDB: ============== END OF LOAD BALANCING =============== 42560.8 LDB: =============== DONE WITH MIGRATION ================ 42560.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42561.2 LDB: Largest compute 3084 load 0.041666 is 12.7% of average load 0.328430 LDB: Average compute 0.011216 is 3.4% of average load 0.328430 LDB: TIME 42561.2 LOAD: AVG 0.32843 MAX 0.353279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42561.2 LOAD: AVG 0.32843 MAX 0.353279 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42561.2 LOAD: AVG 0.32843 MAX 0.345637 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42561.2 LDB: =============== DONE WITH MIGRATION ================ 42561.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43276500 762.938 -3.73817 53.8779 -3.73817 293.449 -61.8064 53.8779 -61.8064 464.103 GPRESSURE: 43276500 780.27 105.364 -31.8187 -64.7162 336.144 -223.444 -11.1607 26.5436 364.572 PRESSAVG: 43276500 -74.0391 43.1038 -14.9679 43.1038 42.0873 2.4172 -14.9679 2.4172 1.94533 GPRESSAVG: 43276500 -73.5439 42.5649 -14.4193 40.8888 42.3963 2.03162 -14.4323 2.21396 2.42656 TIMING: 43276500 CPU: 42562.1, 0.00924614/step Wall: 42562.1, 0.00924614/step, 17.2684 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43276500 1900.3700 10405.0749 6908.5420 86.7933 -81442.8091 708.4270 0.0000 0.0000 24259.8814 -37173.7205 308.2977 -61433.6019 -36993.9618 309.5838 506.8302 493.6620 349800.7035 -10.0022 -9.5737 PRESSURE: 43277000 664.71 58.5426 -127.115 58.5426 428.499 -149.834 -127.115 -149.834 65.4458 GPRESSURE: 43277000 724.819 125.568 -75.6033 181.53 411.828 -232.546 -113.014 -79.1721 77.4881 PRESSAVG: 43277000 -3.66085 41.3813 51.3436 41.3813 22.3071 -11.5768 51.3436 -11.5768 7.82507 GPRESSAVG: 43277000 -3.59675 43.3384 52.4281 40.2786 20.7066 -11.9018 51.3115 -12.246 8.22957 TIMING: 43277000 CPU: 42566.7, 0.00927609/step Wall: 42566.7, 0.00927609/step, 17.3231 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43277000 1930.1916 10324.8527 6914.1800 89.5386 -81517.1934 823.7816 0.0000 0.0000 24331.7990 -37102.8498 309.2117 -61434.6488 -36916.2271 309.5354 386.2183 404.7115 351300.8309 8.8238 8.4465 PRESSURE: 43277500 -5.71312 421.84 -133.434 421.84 615.469 209.703 -133.434 209.703 223.649 GPRESSURE: 43277500 149.004 356.754 -180.84 163.514 443.75 249.381 -143.666 143.575 256.565 PRESSAVG: 43277500 13.5454 18.0327 38.3545 18.0327 -31.6959 11.2967 38.3545 11.2967 -25.777 GPRESSAVG: 43277500 12.5554 16.7616 36.9927 17.2912 -30.6533 11.031 36.6184 10.9423 -27.1263 TIMING: 43277500 CPU: 42571.3, 0.009258/step Wall: 42571.3, 0.00925799/step, 17.288 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43277500 1902.3028 10408.2284 6829.6825 99.2307 -81372.3521 711.0191 0.0000 0.0000 24253.0658 -37168.8228 308.2111 -61421.8887 -36989.2084 309.6960 277.8015 283.1063 350828.4138 -14.6425 -15.0747 LDB: ============= START OF LOAD BALANCING ============== 42575.7 LDB: ============== END OF LOAD BALANCING =============== 42575.7 LDB: =============== DONE WITH MIGRATION ================ 42575.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42576 LDB: Largest compute 854 load 0.042812 is 13.0% of average load 0.329209 LDB: Average compute 0.011229 is 3.4% of average load 0.329209 LDB: TIME 42576 LOAD: AVG 0.329209 MAX 0.352106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42576 LOAD: AVG 0.329209 MAX 0.352106 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42576 LOAD: AVG 0.329209 MAX 0.34708 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42576 LDB: =============== DONE WITH MIGRATION ================ 42576 Info: useSync: 1 useProxySync: 0 PRESSURE: 43278000 109.585 71.7222 304.627 71.7222 -224.227 208.048 304.627 208.048 -116.316 GPRESSURE: 43278000 244.782 182.782 390.308 50.214 -266.289 198.511 286.908 232.766 -169.14 PRESSAVG: 43278000 64.5512 10.0066 -3.73336 10.0066 23.3249 18.8581 -3.73336 18.8581 5.08503 GPRESSAVG: 43278000 65.2616 8.45536 -2.89069 10.0986 23.7298 18.1727 -4.19409 18.4127 4.84469 TIMING: 43278000 CPU: 42576, 0.00927829/step Wall: 42576, 0.00927829/step, 17.3246 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43278000 1897.7703 10425.2272 6845.6780 98.4973 -81475.2891 626.7620 0.0000 0.0000 24450.3677 -37130.9866 310.7185 -61581.3542 -36952.6097 309.8346 -76.9858 -63.5492 350443.0234 30.9870 31.2787 PRESSURE: 43278500 -373.454 -116.453 247.525 -116.453 61.9117 -4.99928 247.525 -4.99928 -2.87989 GPRESSURE: 43278500 -406.638 -66.3497 242.582 -288.87 117.568 -103.193 3.36915 60.1595 3.8208 PRESSAVG: 43278500 7.1965 -16.4414 -14.1943 -16.4414 -97.6479 -41.2992 -14.1943 -41.2992 -8.94581 GPRESSAVG: 43278500 5.95271 -15.7376 -12.4696 -16.2719 -97.3767 -41.113 -15.8864 -39.9376 -8.0213 TIMING: 43278500 CPU: 42580.6, 0.00924162/step Wall: 42580.6, 0.00924162/step, 17.2549 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43278500 1976.7056 10480.7721 6827.7684 99.7749 -81287.1236 424.4982 0.0000 0.0000 24170.6839 -37306.9206 307.1642 -61477.6045 -37135.9423 309.5106 -104.8075 -95.0829 350403.5725 -33.1324 -33.1484 PRESSURE: 43279000 -164.15 33.7982 -161.878 33.7982 -619.031 101.377 -161.878 101.377 -289.573 GPRESSURE: 43279000 -86.0695 -17.5929 -81.2929 36.6844 -642.743 155.939 -240.475 166.551 -239.259 PRESSAVG: 43279000 -81.571 -48.0571 -23.4347 -48.0571 38.9608 32.613 -23.4347 32.613 -23.7979 GPRESSAVG: 43279000 -78.2712 -46.4278 -25.403 -49.0527 37.3481 33.9128 -21.1453 31.333 -24.8007 TIMING: 43279000 CPU: 42585.3, 0.00932565/step Wall: 42585.3, 0.00932564/step, 17.4105 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43279000 1915.2357 10362.2544 6879.4178 91.3855 -81412.7867 613.6888 0.0000 0.0000 24358.5601 -37192.2445 309.5518 -61550.8046 -37010.1467 309.9019 -357.5846 -322.6907 351764.4625 -22.1360 -21.9079 LDB: ============= START OF LOAD BALANCING ============== 42590.5 LDB: ============== END OF LOAD BALANCING =============== 42590.5 LDB: =============== DONE WITH MIGRATION ================ 42590.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42590.9 LDB: Largest compute 3084 load 0.040913 is 12.4% of average load 0.329749 LDB: Average compute 0.011202 is 3.4% of average load 0.329749 LDB: TIME 42590.9 LOAD: AVG 0.329749 MAX 0.364961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42590.9 LOAD: AVG 0.329749 MAX 0.364961 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42590.9 LOAD: AVG 0.329749 MAX 0.346982 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42590.9 LDB: =============== DONE WITH MIGRATION ================ 42590.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43279500 -69.9897 331.427 -307.734 331.427 -133.557 177.736 -307.734 177.736 -593.87 GPRESSURE: 43279500 35.1571 362.984 -354.73 254.587 -146.109 155.151 -159.639 119.865 -582.021 PRESSAVG: 43279500 21.0141 -35.5257 -44.182 -35.5257 11.8133 50.5106 -44.182 50.5106 -0.141729 GPRESSAVG: 43279500 22.237 -36.2469 -44.4319 -35.9976 10.3676 49.2161 -44.4009 50.9616 0.409577 TIMING: 43279500 CPU: 42589.9, 0.00929286/step Wall: 42589.9, 0.00929286/step, 17.348 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43279500 1882.1354 10395.9900 6881.1700 92.8816 -81520.1017 715.4594 0.0000 0.0000 24345.6745 -37206.7908 309.3880 -61552.4653 -37021.0819 310.8160 -265.8056 -230.9909 351142.6015 10.8952 11.0047 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 -623.081 -207.181 -421.576 -207.181 -454.61 185.004 -421.576 185.004 -625.446 GPRESSURE: 43280000 -547.286 -183.282 -396.171 -124.558 -385.625 40.9329 -182.67 309.274 -709.199 PRESSAVG: 43280000 -35.7355 -13.2795 -75.7113 -13.2795 40.5258 6.02275 -75.7113 6.02275 -40.3851 GPRESSAVG: 43280000 -35.7668 -13.6001 -76.7483 -12.5495 40.1689 4.33236 -74.4572 7.07311 -40.2235 TIMING: 43280000 CPU: 42594.6, 0.00939464/step Wall: 42594.6, 0.00939464/step, 17.5367 hours remaining, 3901.652344 MB of memory 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 1829.1710 10440.5086 6919.0839 89.5003 -80916.7711 244.5213 0.0000 0.0000 24116.8653 -37277.1207 306.4803 -61393.9860 -37096.7362 310.0656 -567.7125 -547.3702 351621.7831 -11.8649 -11.9404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43280000 PRESSURE: 43280500 -70.3738 -196.726 7.80558 -196.726 -241.564 57.9664 7.80558 57.9664 -274.47 GPRESSURE: 43280500 -87.838 -224.347 96.9196 -217.938 -15.5131 17.0037 65.4396 221.81 -339.781 PRESSAVG: 43280500 -48.8249 7.23435 -28.9624 7.23435 18.9853 56.7349 -28.9624 56.7349 -5.77429 GPRESSAVG: 43280500 -49.1601 8.08718 -28.0884 6.74008 19.8498 56.9718 -28.8932 56.6614 -4.44896 TIMING: 43280500 CPU: 42599.3, 0.00934575/step Wall: 42599.3, 0.00934575/step, 17.4441 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43280500 1883.1374 10328.6036 6849.8829 81.0201 -81287.0126 629.5789 0.0000 0.0000 24291.0012 -37223.7885 308.6932 -61514.7897 -37044.9153 309.1030 -195.4693 -147.7107 350436.8127 -11.8713 -11.2531 LDB: ============= START OF LOAD BALANCING ============== 42605.5 LDB: ============== END OF LOAD BALANCING =============== 42605.5 LDB: =============== DONE WITH MIGRATION ================ 42605.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42605.8 LDB: Largest compute 1272 load 0.041819 is 12.7% of average load 0.328143 LDB: Average compute 0.011197 is 3.4% of average load 0.328143 LDB: TIME 42605.8 LOAD: AVG 0.328143 MAX 0.355332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42605.8 LOAD: AVG 0.328143 MAX 0.355332 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42605.8 LOAD: AVG 0.328143 MAX 0.345546 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42605.8 LDB: =============== DONE WITH MIGRATION ================ 42605.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43281000 -543.574 316.782 286.576 316.782 -547.798 -140.222 286.576 -140.222 -591.535 GPRESSURE: 43281000 -541.977 366.092 361.988 127.548 -526.281 -121.791 119.166 10.0993 -524.906 PRESSAVG: 43281000 -68.6952 -84.7155 32.5359 -84.7155 30.7661 -58.1569 32.5359 -58.1569 -14.9117 GPRESSAVG: 43281000 -68.4405 -82.2376 31.0977 -84.6825 30.2134 -56.7918 31.7963 -59.9616 -14.2989 TIMING: 43281000 CPU: 42603.9, 0.00931944/step Wall: 42603.9, 0.00931944/step, 17.3937 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43281000 1960.9723 10563.6578 6828.4076 89.7052 -81509.2279 617.7100 0.0000 0.0000 24313.9182 -37134.8567 308.9844 -61448.7750 -36962.6202 309.9027 -560.9689 -531.0543 351274.1573 -17.6136 -17.5087 PRESSURE: 43281500 -80.2517 120.622 513.263 120.622 679.252 21.8474 513.263 21.8474 270.546 GPRESSURE: 43281500 -17.9088 154.158 415.829 78.9857 549.803 -53.9285 412.364 -30.6229 403.589 PRESSAVG: 43281500 -56.8379 -0.770095 2.00018 -0.770095 69.5961 -50.0787 2.00018 -50.0787 -13.997 GPRESSAVG: 43281500 -57.3415 -0.95333 2.76598 0.130789 66.1395 -50.0338 2.34323 -50.4598 -13.2985 TIMING: 43281500 CPU: 42608.6, 0.00932848/step Wall: 42608.6, 0.00932848/step, 17.4093 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43281500 1936.2720 10305.1112 6870.1932 95.0750 -81517.0243 727.0470 0.0000 0.0000 24362.3875 -37220.9385 309.6004 -61583.3259 -37054.9750 309.9807 289.8489 311.8278 349829.9443 -0.4129 -1.5002 PRESSURE: 43282000 -465.355 -0.309552 140.848 -0.309551 166.38 326.757 140.848 326.757 208.548 GPRESSURE: 43282000 -396.571 -0.960108 122.389 82.223 191.549 73.9032 102.563 422.902 161.272 PRESSAVG: 43282000 -21.7249 -1.45962 2.08595 -1.45962 59.8975 -12.6706 2.08595 -12.6706 17.1992 GPRESSAVG: 43282000 -22.7503 -2.34588 1.37603 -2.95848 59.7383 -12.0688 4.55263 -12.2594 16.7818 TIMING: 43282000 CPU: 42613.3, 0.00932736/step Wall: 42613.3, 0.00932736/step, 17.4059 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43282000 1878.8010 10446.8201 6908.6049 101.7753 -81271.8800 458.9988 0.0000 0.0000 24289.2773 -37187.6025 308.6713 -61476.8799 -37010.9093 309.4824 -30.1426 -14.5834 351246.4273 18.4573 17.9233 PRESSURE: 43282500 -3.29998 -468.168 -141.418 -468.168 540.191 -415.776 -141.418 -415.776 337.583 GPRESSURE: 43282500 203.231 -425.575 -187.553 -297.434 507.009 -367.14 42.9674 -184.81 241.112 PRESSAVG: 43282500 -63.5458 -2.26564 17.5824 -2.26564 15.8804 -47.4034 17.5824 -47.4034 9.13199 GPRESSAVG: 43282500 -62.5372 -1.88562 16.7297 -2.48815 15.1097 -48.8888 20.4942 -48.6482 8.32432 TIMING: 43282500 CPU: 42617.9, 0.00934694/step Wall: 42617.9, 0.00934694/step, 17.4411 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43282500 1947.7290 10378.8962 6865.8254 97.8234 -81697.6221 917.9256 0.0000 0.0000 24485.8405 -37003.5819 311.1692 -61489.4224 -36823.2646 309.9386 291.4913 317.1173 350425.5090 -12.8445 -13.0344 LDB: ============= START OF LOAD BALANCING ============== 42620.4 LDB: ============== END OF LOAD BALANCING =============== 42620.4 LDB: =============== DONE WITH MIGRATION ================ 42620.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42620.8 LDB: Largest compute 166 load 0.041268 is 12.6% of average load 0.327393 LDB: Average compute 0.011190 is 3.4% of average load 0.327393 LDB: TIME 42620.8 LOAD: AVG 0.327393 MAX 0.35715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42620.8 LOAD: AVG 0.327393 MAX 0.35715 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42620.8 LOAD: AVG 0.327393 MAX 0.345027 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42620.8 LDB: =============== DONE WITH MIGRATION ================ 42620.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43283000 245.461 229.769 -54.0568 229.769 124.406 337.977 -54.0568 337.977 289.249 GPRESSURE: 43283000 220.369 164.934 -78.6043 93.4635 197.913 424.189 145.96 136.278 249.959 PRESSAVG: 43283000 -38.4974 -39.4573 -41.7003 -39.4573 23.3576 -26.7972 -41.7003 -26.7972 11.1115 GPRESSAVG: 43283000 -40.1093 -38.6483 -40.4435 -40.2415 23.2499 -29.4425 -41.1553 -26.5006 11.247 TIMING: 43283000 CPU: 42622.6, 0.00930395/step Wall: 42622.6, 0.00930395/step, 17.3596 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43283000 1901.5116 10500.8658 6877.6800 82.3638 -81360.4640 599.8291 0.0000 0.0000 24298.7469 -37099.4667 308.7916 -61398.2137 -36922.7585 310.6229 219.7053 222.7467 350675.6567 -1.3427 -1.8708 PRESSURE: 43283500 512.542 79.4455 338.718 79.4455 168.541 153.04 338.718 153.04 419.061 GPRESSURE: 43283500 464.617 201.494 510.346 104.93 332.637 126.396 335.917 152.786 363.108 PRESSAVG: 43283500 -27.7147 -0.991875 3.09866 -0.991875 17.1902 -20.5444 3.09866 -20.5444 -9.70165 GPRESSAVG: 43283500 -30.2325 -0.417773 2.81008 -2.30235 16.2892 -21.3623 2.75091 -17.789 -9.37786 TIMING: 43283500 CPU: 42627.2, 0.00930174/step Wall: 42627.2, 0.00930174/step, 17.3542 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43283500 1893.1653 10448.9240 6870.5514 81.9202 -81762.7335 829.7206 0.0000 0.0000 24284.9162 -37353.5357 308.6159 -61638.4520 -37190.8193 309.1354 366.7146 386.7874 348731.8418 -6.7421 -7.7737 PRESSURE: 43284000 -137.207 398.328 81.0155 398.328 -14.7035 -155.687 81.0155 -155.687 -149.062 GPRESSURE: 43284000 -147.909 309.512 52.2417 317.386 -5.98632 -103.626 64.5974 -270.037 -70.4187 PRESSAVG: 43284000 13.949 9.7039 -58.1133 9.7039 -20.7124 17.5384 -58.1133 17.5384 1.84338 GPRESSAVG: 43284000 14.147 10.8957 -60.1567 10.0079 -21.4358 19.3211 -59.1716 16.0567 2.04241 TIMING: 43284000 CPU: 42631.9, 0.00926148/step Wall: 42631.9, 0.00926148/step, 17.2778 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43284000 1897.7339 10470.3712 6896.5231 81.4968 -81397.3305 450.3103 0.0000 0.0000 24332.7676 -37268.1276 309.2240 -61600.8952 -37096.5058 308.9353 -100.3242 -74.7712 349580.0441 -1.6400 -1.7488 LDB: ============= START OF LOAD BALANCING ============== 42635.3 LDB: ============== END OF LOAD BALANCING =============== 42635.3 LDB: =============== DONE WITH MIGRATION ================ 42635.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42635.6 LDB: Largest compute 3083 load 0.042149 is 12.8% of average load 0.329660 LDB: Average compute 0.011246 is 3.4% of average load 0.329660 LDB: TIME 42635.6 LOAD: AVG 0.32966 MAX 0.35853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42635.7 LOAD: AVG 0.32966 MAX 0.35853 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42635.7 LOAD: AVG 0.32966 MAX 0.347537 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42635.7 LDB: =============== DONE WITH MIGRATION ================ 42635.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43284500 171.882 -205.301 80.9928 -205.301 241.989 27.2886 80.9928 27.2886 -401.379 GPRESSURE: 43284500 228.871 103.173 7.44068 -209.518 258.426 -36.666 52.0105 150.024 -428.268 PRESSAVG: 43284500 -31.4086 -42.7853 -106.009 -42.7853 -25.5519 5.07214 -106.009 5.07214 10.1279 GPRESSAVG: 43284500 -32.7424 -42.2026 -106.031 -42.8311 -24.9122 3.45603 -103.054 6.00165 9.94697 TIMING: 43284500 CPU: 42636.5, 0.00930679/step Wall: 42636.5, 0.00930679/step, 17.361 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43284500 1895.7712 10432.4119 6887.1817 90.9290 -81433.4746 567.2074 0.0000 0.0000 24404.2289 -37155.7445 310.1321 -61559.9735 -36986.7897 309.2432 4.1639 19.6765 349982.1232 -15.6109 -15.9026 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 -52.7144 177.507 -69.4775 177.507 262.464 323.295 -69.4775 323.295 -139.447 GPRESSURE: 43285000 87.3424 249.946 -52.7001 174.84 198.527 165.599 -15.009 250.565 -132.733 PRESSAVG: 43285000 -47.063 -9.40667 -68.2063 -9.40667 25.3128 58.2854 -68.2063 58.2854 -0.807354 GPRESSAVG: 43285000 -46.5606 -8.79509 -67.1221 -8.95305 23.9248 57.1191 -71.6226 58.9642 -1.04565 TIMING: 43285000 CPU: 42641.2, 0.00935131/step Wall: 42641.2, 0.00935131/step, 17.4428 hours remaining, 3901.652344 MB of memory 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 1938.5827 10441.2241 6913.3366 100.2757 -81639.0669 805.9101 0.0000 0.0000 24252.5478 -37187.1899 308.2045 -61439.7377 -37011.0071 310.3062 23.4342 51.0455 350801.2073 -7.5192 -7.8938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43285000 PRESSURE: 43285500 -146.991 -201.199 -315.889 -201.199 303.44 -116.006 -315.889 -116.006 72.4679 GPRESSURE: 43285500 -71.6335 -291.145 -342.114 -291.202 317.115 -106.203 -240.059 -59.6859 48.3182 PRESSAVG: 43285500 -26.8721 -24.7626 23.9193 -24.7626 31.0268 -41.2327 23.9193 -41.2327 -21.1063 GPRESSAVG: 43285500 -23.4623 -24.2373 25.2001 -23.7481 29.6643 -38.8039 22.9909 -44.01 -21.8124 TIMING: 43285500 CPU: 42645.9, 0.00932231/step Wall: 42645.9, 0.00932231/step, 17.3874 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43285500 1864.0539 10478.3688 6888.8470 93.0222 -81641.5385 693.4599 0.0000 0.0000 24138.2300 -37485.5567 306.7518 -61623.7867 -37300.9728 308.5724 76.3055 97.9332 349859.6990 -5.6505 -5.2035 LDB: ============= START OF LOAD BALANCING ============== 42650.2 LDB: ============== END OF LOAD BALANCING =============== 42650.2 LDB: =============== DONE WITH MIGRATION ================ 42650.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42650.6 LDB: Largest compute 3084 load 0.041553 is 12.6% of average load 0.329161 LDB: Average compute 0.011235 is 3.4% of average load 0.329161 LDB: TIME 42650.6 LOAD: AVG 0.329161 MAX 0.346807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42650.6 LOAD: AVG 0.329161 MAX 0.346807 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42650.6 LOAD: AVG 0.329161 MAX 0.346807 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42650.6 LDB: =============== DONE WITH MIGRATION ================ 42650.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43286000 213.893 -14.8088 115.559 -14.8088 -229.233 245.437 115.559 245.437 189.671 GPRESSURE: 43286000 190.031 -90.3636 131.993 -29.1255 -163.903 188.731 73.4783 85.1939 236.893 PRESSAVG: 43286000 -63.9175 -50.1858 0.0283816 -50.1858 0.685583 -43.9357 0.0283816 -43.9357 -8.27784 GPRESSAVG: 43286000 -62.5463 -52.3893 1.90512 -51.1756 -0.059745 -45.1579 -1.73676 -44.2196 -8.5381 TIMING: 43286000 CPU: 42650.5, 0.00930443/step Wall: 42650.5, 0.00930443/step, 17.3528 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43286000 1853.6075 10414.1881 6913.9133 94.9546 -81824.3553 811.1568 0.0000 0.0000 24235.9960 -37500.5389 307.9942 -61736.5350 -37334.2612 308.2598 58.1104 87.6738 350566.3979 -23.8366 -23.7147 PRESSURE: 43286500 31.983 -22.7363 236.71 -22.7363 467.855 -46.0082 236.71 -46.0082 -37.457 GPRESSURE: 43286500 27.9506 8.87559 281.82 -80.2254 400 5.57241 36.9662 -113.173 74.6267 PRESSAVG: 43286500 19.1778 -78.0192 -12.943 -78.0192 15.9619 -36.4818 -12.943 -36.4818 -17.4219 GPRESSAVG: 43286500 18.8536 -78.8553 -10.775 -77.4772 16.325 -34.8999 -14.3443 -35.3523 -18.2145 TIMING: 43286500 CPU: 42655.2, 0.00925896/step Wall: 42655.2, 0.00925896/step, 17.2667 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43286500 1911.7650 10360.3997 6873.4316 88.0336 -81620.9099 867.7732 0.0000 0.0000 24126.5262 -37392.9806 306.6030 -61519.5068 -37227.8073 308.6575 154.1270 167.5259 350352.9109 5.9059 5.6547 PRESSURE: 43287000 -554.198 -529.605 81.7039 -529.605 268.044 103.122 81.7039 103.122 -710.564 GPRESSURE: 43287000 -475.379 -501.656 48.9481 -366.181 148.281 99.1308 42.0198 161.001 -597.84 PRESSAVG: 43287000 35.8944 -23.0188 95.169 -23.0188 -36.821 -17.5172 95.169 -17.5172 -14.0283 GPRESSAVG: 43287000 33.8233 -21.8012 94.6733 -24.1067 -38.305 -17.3161 95.3608 -18.6871 -12.7331 TIMING: 43287000 CPU: 42659.8, 0.00927215/step Wall: 42659.8, 0.00927215/step, 17.29 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43287000 1967.0269 10461.1398 6921.9838 87.6733 -81485.7019 628.9517 0.0000 0.0000 24127.7268 -37291.1997 306.6183 -61418.9264 -37113.3839 308.6356 -332.2393 -308.3127 350861.2341 -4.9850 -5.7383 LDB: ============= START OF LOAD BALANCING ============== 42665 LDB: ============== END OF LOAD BALANCING =============== 42665 LDB: =============== DONE WITH MIGRATION ================ 42665 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42665.4 LDB: Largest compute 3083 load 0.041431 is 12.5% of average load 0.330329 LDB: Average compute 0.011255 is 3.4% of average load 0.330329 LDB: TIME 42665.4 LOAD: AVG 0.330329 MAX 0.359254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42665.4 LOAD: AVG 0.330329 MAX 0.359254 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42665.4 LOAD: AVG 0.330329 MAX 0.347664 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42665.4 LDB: =============== DONE WITH MIGRATION ================ 42665.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43287500 49.1799 -86.4602 -12.7053 -86.4602 -120.164 27.9278 -12.7053 27.9278 40.2998 GPRESSURE: 43287500 30.1142 104.121 182.195 -37.3595 51.4418 -45.7587 46.0289 63.9908 -78.6168 PRESSAVG: 43287500 -52.7814 -36.1155 21.7562 -36.1155 49.1019 -3.83142 21.7562 -3.83142 14.9022 GPRESSAVG: 43287500 -54.7642 -35.5387 21.949 -33.4329 50.1367 -4.3567 23.0073 -3.21053 14.6207 TIMING: 43287500 CPU: 42664.4, 0.00929886/step Wall: 42664.4, 0.00929885/step, 17.3385 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43287500 1927.9040 10442.6273 6890.0223 80.2010 -81574.4599 785.3184 0.0000 0.0000 24269.8758 -37178.5112 308.4247 -61448.3870 -37000.9412 309.1531 -10.2280 0.9798 350671.3755 3.7409 3.3311 PRESSURE: 43288000 -680.325 73.2533 202.001 73.2533 79.6904 -86.6216 202.001 -86.6216 -396.853 GPRESSURE: 43288000 -536.996 121.778 53.6845 117.319 29.1525 -142.458 240.183 -275.767 -425.465 PRESSAVG: 43288000 -25.4509 -13.8687 3.99876 -13.8687 34.9735 39.9862 3.99876 39.9862 11.128 GPRESSAVG: 43288000 -26.8486 -12.1434 5.29222 -15.7495 34.227 39.4581 2.00208 37.908 11.2099 TIMING: 43288000 CPU: 42669.1, 0.0092942/step Wall: 42669.1, 0.0092942/step, 17.3285 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43288000 1939.2125 10520.2892 6967.8485 90.3844 -81301.8320 556.3862 0.0000 0.0000 24422.1625 -36805.5487 310.3600 -61227.7112 -36638.1113 310.8117 -332.4958 -311.1029 350832.1981 6.8835 6.1961 PRESSURE: 43288500 533.304 -405.983 7.31937 -405.983 363.692 14.8731 7.31937 14.8731 -124.571 GPRESSURE: 43288500 511.921 -400.757 26.2071 -347.794 308.466 47.255 98.2975 -30.2672 63.6937 PRESSAVG: 43288500 -20.3292 -15.2543 13.3533 -15.2543 47.1981 53.2873 13.3533 53.2873 -0.440279 GPRESSAVG: 43288500 -19.8629 -16.2045 12.2846 -15.4957 47.97 55.4615 13.4184 51.9642 0.186756 TIMING: 43288500 CPU: 42673.7, 0.00930866/step Wall: 42673.7, 0.00930866/step, 17.3542 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43288500 1861.5035 10478.6515 6892.9225 93.7281 -81380.3226 575.2189 0.0000 0.0000 24561.9083 -36916.3898 312.1359 -61478.2982 -36742.5107 311.5632 257.4748 294.6935 350334.4907 8.8095 9.4313 LDB: ============= START OF LOAD BALANCING ============== 42680 LDB: ============== END OF LOAD BALANCING =============== 42680 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42680 LDB: ============= START OF LOAD BALANCING ============== 42680.4 LDB: Largest compute 666 load 0.041486 is 12.6% of average load 0.328838 LDB: Average compute 0.011231 is 3.4% of average load 0.328838 LDB: TIME 42680.4 LOAD: AVG 0.328838 MAX 0.376065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42680.4 LOAD: AVG 0.328838 MAX 0.376065 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42680.4 LOAD: AVG 0.328838 MAX 0.346689 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42680.4 LDB: =============== DONE WITH MIGRATION ================ 42680.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43289000 -387.298 262.12 86.1168 262.12 -47.2994 -210.323 86.1168 -210.323 166.986 GPRESSURE: 43289000 -379.817 183.853 -51.0944 323.452 19.6755 -357.263 -6.89379 -134.984 106.866 PRESSAVG: 43289000 -28.2915 -20.739 -7.14334 -20.739 50.2722 -20.1193 -7.14334 -20.1193 7.96241 GPRESSAVG: 43289000 -27.0355 -20.6494 -7.61128 -19.715 49.818 -19.4358 -7.71541 -19.7762 7.10433 TIMING: 43289000 CPU: 42678.5, 0.00951665/step Wall: 42678.5, 0.00951665/step, 17.7406 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43289000 1944.8218 10486.7016 6959.1899 86.1248 -81383.6964 654.9423 0.0000 0.0000 24457.5768 -36794.3393 310.8101 -61251.9160 -36619.5855 311.0604 -89.2036 -84.4253 349632.7483 9.9810 9.9623 PRESSURE: 43289500 -281.315 -263.978 150.953 -263.978 -538.477 -24.9781 150.953 -24.9781 -415.987 GPRESSURE: 43289500 -215.484 -69.9046 -21.4586 -87.8329 -429.003 -40.3491 153.178 -27.0661 -524.092 PRESSAVG: 43289500 -10.2527 -3.16428 12.0057 -3.16428 19.6247 -78.3418 12.0057 -78.3418 -28.6591 GPRESSAVG: 43289500 -9.55784 -1.02373 10.4214 -2.49253 20.167 -77.9179 13.903 -77.9021 -28.6462 TIMING: 43289500 CPU: 42683.2, 0.00936609/step Wall: 42683.2, 0.00936609/step, 17.4587 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43289500 1923.6739 10681.1499 6915.5688 98.2714 -81196.2539 389.5437 0.0000 0.0000 24346.7894 -36841.2570 309.4022 -61188.0463 -36659.3446 311.8406 -411.9263 -389.5265 350531.6351 -6.4290 -6.0124 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 -169.917 -196.292 221.83 -196.292 -72.1692 -90.3346 221.83 -90.3346 721.835 GPRESSURE: 43290000 -102.757 20.8639 143.882 -213.739 -65.0934 11.9417 198.292 -187.266 709.048 PRESSAVG: 43290000 -54.0646 -0.0801695 -1.67676 -0.0801695 62.7324 -3.25222 -1.67676 -3.25222 -5.44465 GPRESSAVG: 43290000 -53.758 -1.27276 -1.12653 1.48483 64.3411 -3.26105 -1.49297 -4.70009 -5.15442 TIMING: 43290000 CPU: 42687.9, 0.00935812/step Wall: 42687.9, 0.00935812/step, 17.4425 hours remaining, 3901.652344 MB of memory 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 1929.3597 10529.6958 6904.0588 105.0793 -81729.0720 611.2614 0.0000 0.0000 24538.5853 -37111.0317 311.8395 -61649.6170 -36922.3969 311.4932 159.9164 180.3992 349924.7639 1.0744 1.8096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43290000 PRESSURE: 43290500 -788.811 23.8472 114.439 23.8472 -220.528 -167.722 114.439 -167.722 97.5476 GPRESSURE: 43290500 -609.807 -110.998 86.1742 60.5226 -247.814 -9.39393 9.93388 -360.272 -8.09662 PRESSAVG: 43290500 50.9533 11.1521 -24.6901 11.1521 -7.3287 -25.8753 -24.6901 -25.8753 3.24792 GPRESSAVG: 43290500 50.8315 12.6833 -24.2073 8.38745 -7.95501 -24.4176 -25.081 -25.2776 4.53098 TIMING: 43290500 CPU: 42692.5, 0.00931876/step Wall: 42692.5, 0.00931876/step, 17.3678 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43290500 1850.1274 10392.0059 6919.6176 96.7034 -81650.3071 661.8703 0.0000 0.0000 24537.7469 -37192.2356 311.8289 -61729.9826 -37008.3414 309.4326 -303.9302 -288.5727 349238.5455 15.6242 15.8025 LDB: ============= START OF LOAD BALANCING ============== 42695 LDB: ============== END OF LOAD BALANCING =============== 42695 LDB: =============== DONE WITH MIGRATION ================ 42695 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42695.4 LDB: Largest compute 666 load 0.043020 is 13.0% of average load 0.330045 LDB: Average compute 0.011268 is 3.4% of average load 0.330045 LDB: TIME 42695.4 LOAD: AVG 0.330045 MAX 0.356297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42695.4 LOAD: AVG 0.330045 MAX 0.356297 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42695.4 LOAD: AVG 0.330045 MAX 0.34699 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42695.4 LDB: =============== DONE WITH MIGRATION ================ 42695.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43291000 -287.874 121.004 -75.0927 121.004 -29.4113 131.781 -75.0927 131.781 -546.599 GPRESSURE: 43291000 -306.856 123.236 -106.738 215.131 -130.74 140.431 28.4988 304.039 -423.801 PRESSAVG: 43291000 -56.4995 -3.18891 32.0233 -3.18891 40.9034 24.2851 32.0233 24.2851 11.859 GPRESSAVG: 43291000 -55.9057 -3.85281 32.5113 -0.265932 41.3723 23.2672 31.1706 24.5249 12.111 TIMING: 43291000 CPU: 42697.2, 0.00929847/step Wall: 42697.2, 0.00929847/step, 17.3287 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43291000 1849.0033 10428.2008 6932.7237 89.0955 -81398.5000 560.0676 0.0000 0.0000 24313.6421 -37225.7670 308.9809 -61539.4091 -37050.0435 309.5840 -287.9614 -287.1321 350562.4783 -1.2457 -0.8075 PRESSURE: 43291500 143.054 547.776 689.449 547.776 65.2233 -25.0167 689.449 -25.0167 -593.883 GPRESSURE: 43291500 173.498 415.462 438.5 492.335 -9.82909 29.4546 495.897 -27.6904 -457.633 PRESSAVG: 43291500 -47.6851 25.4598 12.5199 25.4598 52.9535 -7.2288 12.5199 -7.2288 -6.19143 GPRESSAVG: 43291500 -46.1778 25.9411 12.22 24.2378 53.2137 -5.8825 12.075 -9.00442 -6.5824 TIMING: 43291500 CPU: 42701.8, 0.00927818/step Wall: 42701.8, 0.00927818/step, 17.2896 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43291500 1891.6182 10480.8895 6892.6881 105.4562 -81287.1016 486.6751 0.0000 0.0000 24503.3665 -36926.4081 311.3920 -61429.7746 -36747.3687 310.1826 -128.5355 -97.9882 350681.1278 -0.3077 0.1512 PRESSURE: 43292000 -506.191 -27.9488 104.44 -27.9488 -266.873 67.0581 104.44 67.0581 224.747 GPRESSURE: 43292000 -503.244 -3.99718 67.6808 -61.3342 -260.004 -96.0841 107.843 118.917 273.192 PRESSAVG: 43292000 -100.847 9.13073 32.4371 9.13073 104.87 -53.1824 32.4371 -53.1824 2.71099 GPRESSAVG: 43292000 -99.6537 9.61959 32.3063 10.0486 103.021 -52.6069 34.2783 -53.2258 0.974232 TIMING: 43292000 CPU: 42706.4, 0.00928298/step Wall: 42706.4, 0.00928298/step, 17.2973 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43292000 1919.6112 10407.8617 6911.7779 90.5756 -81403.2410 627.0940 0.0000 0.0000 24456.5796 -36989.7412 310.7974 -61446.3207 -36817.5867 310.1719 -182.7722 -163.3522 349672.0916 2.2446 1.4470 LDB: ============= START OF LOAD BALANCING ============== 42709.8 LDB: ============== END OF LOAD BALANCING =============== 42709.8 LDB: =============== DONE WITH MIGRATION ================ 42709.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42710.2 LDB: Largest compute 832 load 0.042609 is 13.0% of average load 0.328316 LDB: Average compute 0.011232 is 3.4% of average load 0.328316 LDB: TIME 42710.2 LOAD: AVG 0.328316 MAX 0.352212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42710.2 LOAD: AVG 0.328316 MAX 0.352212 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42710.2 LOAD: AVG 0.328316 MAX 0.345887 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42710.2 LDB: =============== DONE WITH MIGRATION ================ 42710.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43292500 -154.151 -237.949 378.434 -237.949 418.548 2.47752 378.434 2.47752 275.127 GPRESSURE: 43292500 5.16499 -225.403 314.747 -149.435 412.859 33.2134 392.59 -26.9181 139.125 PRESSAVG: 43292500 -62.0971 31.4336 27.3412 31.4336 58.5051 -48.5199 27.3412 -48.5199 15.7033 GPRESSAVG: 43292500 -62.5994 33.4112 28.0164 28.9035 60.2746 -49.3991 27.8054 -48.4826 14.7513 TIMING: 43292500 CPU: 42711.1, 0.00929421/step Wall: 42711.1, 0.00929421/step, 17.3169 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43292500 1899.4409 10494.1777 6882.3421 93.0308 -81643.8346 882.9749 0.0000 0.0000 24345.5516 -37046.3166 309.3864 -61391.8682 -36878.7037 310.6909 179.8417 185.7163 350662.0496 4.0371 4.1422 PRESSURE: 43293000 -108.371 307.152 -209.738 307.152 -219.59 -182.935 -209.738 -182.935 478.87 GPRESSURE: 43293000 -86.5852 278.14 -276.575 387.186 -6.77632 -111.712 -204.245 -212.081 272.13 PRESSAVG: 43293000 21.8554 51.9192 14.3257 51.9192 -16.4485 -9.16051 14.3257 -9.16051 3.07354 GPRESSAVG: 43293000 24.2856 51.8769 14.434 50.8987 -15.496 -7.33734 14.3532 -9.22805 3.46597 TIMING: 43293000 CPU: 42715.7, 0.00926465/step Wall: 42715.7, 0.00926465/step, 17.2606 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43293000 1924.4852 10517.8030 6921.2943 81.9056 -81654.7566 759.3167 0.0000 0.0000 24232.1809 -37217.7708 307.9457 -61449.9518 -37043.7409 309.9425 50.3029 59.5894 349856.9771 2.8268 4.0852 PRESSURE: 43293500 -269.215 99.3828 -309.757 99.3828 305.656 -441.244 -309.757 -441.244 -229.171 GPRESSURE: 43293500 -149.264 -59.4112 -276.371 139.509 229.972 -199.505 -484.581 -340.56 -202.177 PRESSAVG: 43293500 -39.9151 -42.2373 20.3805 -42.2373 17.9077 22.3419 20.3805 22.3419 12.7004 GPRESSAVG: 43293500 -40.8768 -41.9446 19.7702 -42.2149 19.0355 21.4369 19.841 23.1256 13.5921 TIMING: 43293500 CPU: 42720.4, 0.00933808/step Wall: 42720.4, 0.00933808/step, 17.3961 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43293500 1919.5997 10477.4755 6910.6281 85.2250 -81572.4040 722.7087 0.0000 0.0000 24316.3320 -37140.4349 309.0151 -61456.7669 -36964.1315 310.6846 -64.2434 -40.4896 349441.3246 -3.1023 -2.7497 LDB: ============= START OF LOAD BALANCING ============== 42724.7 LDB: ============== END OF LOAD BALANCING =============== 42724.7 LDB: =============== DONE WITH MIGRATION ================ 42724.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42725.1 LDB: Largest compute 1272 load 0.043223 is 13.1% of average load 0.329611 LDB: Average compute 0.011230 is 3.4% of average load 0.329611 LDB: TIME 42725.1 LOAD: AVG 0.329611 MAX 0.368063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42725.1 LOAD: AVG 0.329611 MAX 0.368063 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42725.1 LOAD: AVG 0.329611 MAX 0.346925 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42725.1 LDB: =============== DONE WITH MIGRATION ================ 42725.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43294000 -289.441 -548.304 265.796 -548.304 129.881 234.607 265.796 234.607 61.1395 GPRESSURE: 43294000 -115.985 -421.736 147.578 -534.618 -81.6117 86.7713 368.603 239.362 178.727 PRESSAVG: 43294000 -90.0074 -31.1271 -75.8084 -31.1271 80.682 43.7359 -75.8084 43.7359 -5.68892 GPRESSAVG: 43294000 -88.5869 -31.3145 -76.5571 -32.3356 79.7903 41.9503 -74.9437 45.1193 -6.41298 TIMING: 43294000 CPU: 42725.1, 0.00937884/step Wall: 42725.1, 0.00937884/step, 17.4707 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43294000 1899.2356 10384.1994 6959.7607 99.2450 -81838.9711 905.6392 0.0000 0.0000 24211.1629 -37379.7282 307.6786 -61590.8911 -37200.6719 309.9964 -32.8070 -6.2900 350737.0046 -5.0048 -5.0699 PRESSURE: 43294500 65.0235 309.086 128.665 309.086 -206.007 96.6047 128.665 96.6047 153.369 GPRESSURE: 43294500 160.918 308.094 -24.9532 28.5594 -235.594 119.455 115.665 93.9841 168.536 PRESSAVG: 43294500 -39.5555 0.340294 24.8889 0.340294 43.2201 41.2216 24.8889 41.2216 3.11231 GPRESSAVG: 43294500 -38.9301 1.0819 24.127 -0.547219 42.2397 42.0823 23.5089 41.4205 3.79677 TIMING: 43294500 CPU: 42729.7, 0.00925729/step Wall: 42729.7, 0.00925729/step, 17.243 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43294500 1899.0140 10324.4299 6916.2279 90.8157 -81634.4390 783.2746 0.0000 0.0000 24344.1189 -37276.5579 309.3682 -61620.6768 -37107.1592 308.7606 4.1285 31.2867 350925.3003 2.2590 2.3688 PRESSURE: 43295000 477.876 -265.015 -10.8054 -265.015 268.322 40.8509 -10.8054 40.8509 454.446 GPRESSURE: 43295000 502.976 -241.041 -20.2617 -108.639 222.022 60.6402 -86.8104 25.4242 507.646 PRESSAVG: 43295000 -75.4916 2.36269 68.5282 2.36269 83.8162 -10.6715 68.5282 -10.6715 17.391 GPRESSAVG: 43295000 -74.7627 4.63692 71.6419 5.07627 83.9568 -10.1781 69.6015 -13.2109 16.9517 TIMING: 43295000 CPU: 42734.4, 0.00927768/step Wall: 42734.4, 0.00927768/step, 17.2797 hours remaining, 3901.652344 MB of memory 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 1910.2706 10466.4160 6941.7646 83.7370 -81625.4695 644.2900 0.0000 0.0000 24490.5714 -37088.4198 311.2294 -61578.9912 -36908.2006 308.9233 400.2146 410.8814 349762.9765 8.5719 8.7152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43295000 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 LDB: ============= START OF LOAD BALANCING ============== 42739.7 LDB: ============== END OF LOAD BALANCING =============== 42739.7 LDB: =============== DONE WITH MIGRATION ================ 42739.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42740.1 LDB: Largest compute 3084 load 0.045159 is 13.7% of average load 0.328489 LDB: Average compute 0.011192 is 3.4% of average load 0.328489 LDB: TIME 42740.1 LOAD: AVG 0.328489 MAX 0.356566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42740.1 LOAD: AVG 0.328489 MAX 0.356566 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42740.1 LOAD: AVG 0.328489 MAX 0.346336 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42740.1 LDB: =============== DONE WITH MIGRATION ================ 42740.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43295500 -387.748 -242.252 281.474 -242.252 -426.011 103.293 281.474 103.293 -673.071 GPRESSURE: 43295500 -398.399 -289.417 221.124 -78.6321 -366.433 155.732 361.93 68.3024 -738.277 PRESSAVG: 43295500 6.65949 -9.45738 -4.99256 -9.45738 -53.4338 -18.1554 -4.99256 -18.1554 3.69703 GPRESSAVG: 43295500 8.36221 -10.3647 -6.21117 -8.40283 -53.7318 -17.1715 -3.97147 -18.5632 2.90748 TIMING: 43295500 CPU: 42739.1, 0.00958782/step Wall: 42739.1, 0.00958782/step, 17.856 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43295500 1912.5787 10417.2744 6928.1833 88.3724 -81347.6887 485.8932 0.0000 0.0000 24524.6135 -36990.7732 311.6620 -61515.3867 -36811.0888 310.3616 -495.6101 -501.0362 351538.2560 -14.3591 -14.1540 PRESSURE: 43296000 196.832 258.713 46.8966 258.713 -157.349 119.313 46.8966 119.313 -246.066 GPRESSURE: 43296000 251.634 155.488 -1.20165 193.434 -15.3226 94.6495 70.5469 219.923 -316.027 PRESSAVG: 43296000 20.794 -13.2945 47.9635 -13.2945 30.1289 -37.2304 47.9635 -37.2304 11.1049 GPRESSAVG: 43296000 20.8666 -12.8671 47.478 -14.4564 28.8633 -36.8141 47.3392 -38.5811 10.0075 TIMING: 43296000 CPU: 42743.8, 0.00923272/step Wall: 42743.8, 0.00923272/step, 17.1934 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43296000 1896.6735 10337.1872 6933.1691 84.0964 -81589.8857 705.2193 0.0000 0.0000 24435.4167 -37198.1235 310.5285 -61633.5401 -37015.3351 309.8755 -68.8610 -26.5721 349932.0318 20.6759 19.9125 PRESSURE: 43296500 -376.833 194.999 160.27 194.999 -307.652 151.196 160.27 151.196 239.646 GPRESSURE: 43296500 -314.481 152.837 257.753 283.638 -210.043 145.794 141.835 174.14 138.437 PRESSAVG: 43296500 -20.146 78.884 44.3157 78.884 13.5623 4.73925 44.3157 4.73925 -4.05674 GPRESSAVG: 43296500 -20.7939 79.209 46.6065 80.08 14.0011 4.42266 44.4353 5.14393 -4.37242 TIMING: 43296500 CPU: 42748.4, 0.00920725/step Wall: 42748.4, 0.00920725/step, 17.1447 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43296500 1902.2480 10371.5233 6920.7346 89.9417 -81614.6576 686.3868 0.0000 0.0000 24245.4128 -37398.4105 308.1139 -61643.8233 -37218.3020 308.9407 -148.2795 -128.6956 350722.9970 -3.5468 -3.7217 LDB: ============= START OF LOAD BALANCING ============== 42754.5 LDB: ============== END OF LOAD BALANCING =============== 42754.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42754.5 LDB: ============= START OF LOAD BALANCING ============== 42754.9 LDB: Largest compute 3083 load 0.041700 is 12.7% of average load 0.327677 LDB: Average compute 0.011241 is 3.4% of average load 0.327677 LDB: TIME 42754.9 LOAD: AVG 0.327677 MAX 0.349447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42754.9 LOAD: AVG 0.327677 MAX 0.349447 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42754.9 LOAD: AVG 0.327677 MAX 0.344961 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42754.9 LDB: =============== DONE WITH MIGRATION ================ 42754.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43297000 233.405 125.546 291.134 125.546 466.251 11.268 291.134 11.268 349.428 GPRESSURE: 43297000 124.17 26.7096 360.537 68.1764 557.705 152.829 97.4089 -49.6198 437.161 PRESSAVG: 43297000 13.9905 2.81266 22.9359 2.81266 -17.8381 -0.0888151 22.9359 -0.0888151 18.2678 GPRESSAVG: 43297000 15.5213 2.42648 25.2458 2.24927 -17.5668 0.982848 24.2117 -1.46929 16.8208 TIMING: 43297000 CPU: 42753, 0.00924549/step Wall: 42753, 0.00924549/step, 17.2146 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43297000 1858.0683 10264.9696 6922.6444 103.4959 -81475.3643 730.7144 0.0000 0.0000 24496.1257 -37099.3459 311.3000 -61595.4717 -36904.4479 308.7352 349.6947 373.0118 349907.6628 4.8068 4.9251 PRESSURE: 43297500 356.4 -326.519 -23.5814 -326.519 -30.0806 35.3039 -23.5814 35.3039 185.128 GPRESSURE: 43297500 250.911 -248.333 39.2731 -301.519 0.698852 -45.8682 -119.08 30.42 286.077 PRESSAVG: 43297500 2.8889 -29.3528 43.6638 -29.3528 -18.0519 15.8517 43.6638 15.8517 -9.23114 GPRESSAVG: 43297500 2.45311 -29.4534 40.3458 -29.1322 -17.0116 15.1945 43.4373 15.0843 -8.91037 TIMING: 43297500 CPU: 42757.7, 0.00931962/step Wall: 42757.7, 0.00931963/step, 17.3513 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43297500 1901.4248 10457.7299 6944.9637 87.9923 -81364.3045 744.6006 0.0000 0.0000 24490.5946 -36736.9986 311.2297 -61227.5932 -36554.2954 310.7811 170.4823 179.2290 351687.8825 -8.1314 -7.8229 PRESSURE: 43298000 352.707 -396.222 -13.1333 -396.222 386.891 -333.985 -13.1333 -333.985 -424.384 GPRESSURE: 43298000 334.028 -217.578 179.848 -328.123 285.687 -239.274 111.503 -203.355 -268.31 PRESSAVG: 43298000 48.1884 -47.743 -0.889513 -47.743 -95.3148 10.4249 -0.889513 10.4249 -4.3268 GPRESSAVG: 43298000 48.3052 -47.4754 -0.949299 -47.0724 -93.7737 11.6775 0.622671 11.9927 -4.45546 TIMING: 43298000 CPU: 42762.3, 0.00920763/step Wall: 42762.3, 0.00920762/step, 17.1415 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43298000 1899.9081 10410.2372 6885.8997 99.7522 -81290.4467 679.6537 0.0000 0.0000 24339.7817 -36975.2140 309.3131 -61314.9957 -36798.4460 310.5744 105.0711 117.1350 352078.1083 -17.1511 -16.6413 PRESSURE: 43298500 341.948 -189.347 134.808 -189.347 -91.7434 194.15 134.808 194.15 206.169 GPRESSURE: 43298500 266.813 -400.404 54.6793 -162.98 -26.0172 229.503 133.779 182.107 290.325 PRESSAVG: 43298500 3.79204 -6.16729 59.8554 -6.16729 -7.14336 26.4368 59.8554 26.4368 -6.03266 GPRESSAVG: 43298500 4.07138 -5.37194 60.5567 -5.20262 -6.80712 25.6963 60.6181 23.9206 -4.99867 TIMING: 43298500 CPU: 42766.8, 0.0091876/step Wall: 42766.8, 0.0091876/step, 17.103 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43298500 1915.8711 10584.6416 6958.5817 95.2291 -80937.0587 441.9616 0.0000 0.0000 24467.5484 -36473.2252 310.9368 -60940.7736 -36289.5852 311.4687 152.1246 177.0404 351229.7050 -3.1280 -2.5781 LDB: ============= START OF LOAD BALANCING ============== 42769.3 LDB: ============== END OF LOAD BALANCING =============== 42769.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42769.3 LDB: ============= START OF LOAD BALANCING ============== 42769.7 LDB: Largest compute 854 load 0.041662 is 12.7% of average load 0.328183 LDB: Average compute 0.011224 is 3.4% of average load 0.328183 LDB: TIME 42769.7 LOAD: AVG 0.328183 MAX 0.352737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42769.7 LOAD: AVG 0.328183 MAX 0.352737 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42769.7 LOAD: AVG 0.328183 MAX 0.345934 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42769.7 LDB: =============== DONE WITH MIGRATION ================ 42769.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43299000 -158.556 187.755 261.866 187.755 -351.525 -77.1926 261.866 -77.1926 -737.732 GPRESSURE: 43299000 -186.868 197.91 75.4519 95.4085 -255.667 -52.2415 118.675 -128.793 -741.305 PRESSAVG: 43299000 57.1416 3.58569 -4.84499 3.58569 -13.1339 38.062 -4.84499 38.062 11.1936 GPRESSAVG: 43299000 56.8705 0.782491 -5.63132 5.51351 -12.1401 37.7798 -5.59184 36.8556 9.11692 TIMING: 43299000 CPU: 42771.5, 0.0092853/step Wall: 42771.5, 0.0092853/step, 17.2835 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43299000 1942.3466 10310.7318 6905.1015 87.0455 -80991.1390 437.0214 0.0000 0.0000 24313.7587 -36995.1335 308.9824 -61308.8922 -36818.9954 311.8103 -415.9375 -394.6134 351152.4532 18.4004 17.9491 PRESSURE: 43299500 -682.697 -257.73 -12.2209 -257.73 -987.327 363.563 -12.2209 363.563 -845.924 GPRESSURE: 43299500 -623.284 -255.483 52.6396 -322.026 -1054.91 399.502 -11.9003 342.704 -833.015 PRESSAVG: 43299500 40.4737 12.638 18.9614 12.638 -41.4037 -2.7244 18.9614 -2.7244 5.37528 GPRESSAVG: 43299500 39.8848 12.8415 20.387 8.93588 -42.6828 -3.70245 17.9584 -2.14873 5.73031 TIMING: 43299500 CPU: 42776.1, 0.00920113/step Wall: 42776.1, 0.00920113/step, 17.1256 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43299500 1901.4454 10389.1890 6921.3986 102.1883 -81297.6769 423.2130 0.0000 0.0000 24356.7968 -37203.4459 309.5293 -61560.2427 -37023.2870 309.3865 -838.6492 -837.0696 352906.6273 1.4818 0.9774 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 287.539 -43.12 -114.004 -43.12 683.595 42.8405 -114.004 42.8405 873.675 GPRESSURE: 43300000 283.33 -120.04 -223.856 109.716 699.794 42.003 -31.3167 51.7852 968.441 PRESSAVG: 43300000 -15.792 -69.0413 -14.2774 -69.0413 19.1448 -46.5973 -14.2774 -46.5973 23.2526 GPRESSAVG: 43300000 -16.6338 -69.1796 -14.0273 -65.8477 19.053 -45.8751 -14.8798 -46.8207 22.4804 TIMING: 43300000 CPU: 42780.7, 0.00927161/step Wall: 42780.7, 0.00927161/step, 17.2555 hours remaining, 3901.652344 MB of memory 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 1874.4397 10401.4659 6928.3837 85.7773 -81892.4195 1070.2304 0.0000 0.0000 24537.6269 -36994.4955 311.8274 -61532.1224 -36829.6430 309.5287 614.9363 650.5214 349724.5360 8.8685 8.2999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43300000 LDB: ============= START OF LOAD BALANCING ============== 42784.1 LDB: ============== END OF LOAD BALANCING =============== 42784.1 LDB: =============== DONE WITH MIGRATION ================ 42784.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42784.5 LDB: Largest compute 3083 load 0.041476 is 12.6% of average load 0.329007 LDB: Average compute 0.011231 is 3.4% of average load 0.329007 LDB: TIME 42784.5 LOAD: AVG 0.329007 MAX 0.355934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42784.5 LOAD: AVG 0.329007 MAX 0.355934 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42784.5 LOAD: AVG 0.329007 MAX 0.345723 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42784.5 LDB: =============== DONE WITH MIGRATION ================ 42784.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43300500 -20.0518 -55.0455 98.3719 -55.0455 303.102 17.6451 98.3719 17.6451 -333.842 GPRESSURE: 43300500 83.349 26.6065 207.686 -142.194 280.818 37.2615 155.86 -130.69 -345.742 PRESSAVG: 43300500 17.3041 -78.1616 -23.4838 -78.1616 -20.3312 -65.4838 -23.4838 -65.4838 -9.85684 GPRESSAVG: 43300500 16.3306 -77.1015 -22.9173 -78.2602 -20.3637 -66.0059 -22.411 -65.7265 -10.3575 TIMING: 43300500 CPU: 42785.4, 0.00930988/step Wall: 42785.4, 0.00930988/step, 17.3254 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43300500 1839.5757 10442.0879 6943.8509 84.7580 -81531.8082 695.0224 0.0000 0.0000 24455.5679 -37070.9455 310.7845 -61526.5133 -36902.0659 309.6839 -16.9305 6.1415 349637.5919 -4.2946 -4.7969 PRESSURE: 43301000 -345.082 53.4506 127.208 53.4506 -584.915 521.933 127.208 521.933 -337.469 GPRESSURE: 43301000 -411.759 136.231 145.805 104.339 -523.946 324.063 125.724 395.685 -313.771 PRESSAVG: 43301000 24.1758 -10.9652 20.3093 -10.9652 -8.92801 -52.8407 20.3093 -52.8407 15.5998 GPRESSAVG: 43301000 23.3462 -8.54286 18.9653 -10.217 -6.73523 -53.7082 20.8611 -51.146 15.2604 TIMING: 43301000 CPU: 42790, 0.00931099/step Wall: 42790, 0.00931099/step, 17.3262 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43301000 1885.7357 10483.7450 6905.9436 84.7960 -81385.2615 570.8310 0.0000 0.0000 24352.6602 -37101.5499 309.4768 -61454.2100 -36924.1473 310.2144 -422.4886 -416.4920 351133.1094 10.2825 10.6238 PRESSURE: 43301500 -172.915 -49.3614 32.132 -49.3614 -886.687 253.158 32.132 253.158 -597.729 GPRESSURE: 43301500 -376.388 45.377 227.179 -102.898 -701.393 123.979 -48.3932 223.268 -587.234 PRESSAVG: 43301500 47.6004 44.322 20.1266 44.322 -32.0028 -23.8148 20.1266 -23.8148 -8.26377 GPRESSAVG: 43301500 47.0977 43.6345 19.8362 45.4866 -30.2435 -22.1004 20.9255 -23.931 -6.37239 TIMING: 43301500 CPU: 42794.7, 0.00928713/step Wall: 42794.7, 0.00928713/step, 17.2805 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43301500 1955.4874 10375.2367 6878.8718 98.3379 -81360.3401 503.6845 0.0000 0.0000 24265.9428 -37282.7790 308.3748 -61548.7218 -37097.7358 309.4869 -552.4436 -555.0049 349995.1333 2.4446 3.4939 LDB: ============= START OF LOAD BALANCING ============== 42799 LDB: ============== END OF LOAD BALANCING =============== 42799 LDB: =============== DONE WITH MIGRATION ================ 42799 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42799.4 LDB: Largest compute 454 load 0.042295 is 12.8% of average load 0.329503 LDB: Average compute 0.011252 is 3.4% of average load 0.329503 LDB: TIME 42799.4 LOAD: AVG 0.329503 MAX 0.359777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42799.4 LOAD: AVG 0.329503 MAX 0.359777 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42799.4 LOAD: AVG 0.329503 MAX 0.347328 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42799.4 LDB: =============== DONE WITH MIGRATION ================ 42799.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43302000 -262.529 -264.758 -181.286 -264.758 54.722 75.3751 -181.286 75.3751 341.11 GPRESSURE: 43302000 -173.463 -88.1052 -263.19 -186.117 82.9562 48.5443 -102.03 159.355 432.374 PRESSAVG: 43302000 -55.8593 -112.85 -14.1192 -112.85 55.4023 49.8086 -14.1192 49.8086 -16.2296 GPRESSAVG: 43302000 -55.8717 -111.557 -13.2154 -114.93 54.8273 49.9431 -15.6086 49.4192 -15.6552 TIMING: 43302000 CPU: 42799.3, 0.00928584/step Wall: 42799.3, 0.00928584/step, 17.2768 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43302000 1894.9626 10424.4058 6891.5828 86.0779 -81321.5656 550.0171 0.0000 0.0000 24513.1073 -36961.4120 311.5158 -61474.5194 -36787.4225 309.9822 44.4343 113.9556 349544.3694 -5.5622 -5.5665 PRESSURE: 43302500 -590.681 140.653 87.6367 140.653 -175.39 19.4046 87.6367 19.4046 -219.69 GPRESSURE: 43302500 -602.995 223.535 14.4458 280.676 -208.262 101.977 135.763 -95.4212 -59.0736 PRESSAVG: 43302500 -25.5446 -112.062 -42.1447 -112.062 67.7964 44.9167 -42.1447 44.9167 -11.0413 GPRESSAVG: 43302500 -24.7762 -110.932 -43.619 -110.843 65.4463 44.7683 -43.3707 45.4609 -11.5478 TIMING: 43302500 CPU: 42804, 0.00928176/step Wall: 42804, 0.00928176/step, 17.2679 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43302500 1973.6316 10434.6124 6933.8371 90.5832 -81395.9432 703.9275 0.0000 0.0000 24329.7131 -36929.6382 309.1852 -61259.3513 -36760.9195 310.3592 -328.5870 -290.1102 351439.1920 10.4035 9.7074 PRESSURE: 43303000 -48.5041 165.728 -394.716 165.728 -146.294 77.1203 -394.716 77.1203 -48.9591 GPRESSURE: 43303000 -32.8233 133.684 -363.23 82.3365 -116.202 6.43103 -292.76 294.517 -13.2089 PRESSAVG: 43303000 -16.8293 -72.2752 19.0702 -72.2752 71.618 -13.1822 19.0702 -13.1822 8.90794 GPRESSAVG: 43303000 -15.7299 -70.1864 18.5185 -71.4985 72.2114 -13.0252 18.99 -13.0711 8.5457 TIMING: 43303000 CPU: 42808.6, 0.00925482/step Wall: 42808.6, 0.00925482/step, 17.2165 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43303000 1919.8342 10445.5237 6904.2217 87.1998 -81229.9687 500.8722 0.0000 0.0000 24458.3281 -36913.9888 310.8196 -61372.3169 -36743.5690 310.2928 -81.2524 -54.0780 349800.6295 21.2322 21.6757 LDB: ============= START OF LOAD BALANCING ============== 42813.8 LDB: ============== END OF LOAD BALANCING =============== 42813.8 LDB: =============== DONE WITH MIGRATION ================ 42813.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42814.2 LDB: Largest compute 3083 load 0.043095 is 13.1% of average load 0.328847 LDB: Average compute 0.011237 is 3.4% of average load 0.328847 LDB: TIME 42814.2 LOAD: AVG 0.328847 MAX 0.355684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42814.2 LOAD: AVG 0.328847 MAX 0.355684 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42814.2 LOAD: AVG 0.328847 MAX 0.346556 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42814.2 LDB: =============== DONE WITH MIGRATION ================ 42814.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43303500 -44.061 -13.0656 69.3285 -13.0656 80.8272 41.9942 69.3285 41.9942 -570.108 GPRESSURE: 43303500 -170.977 -65.405 26.1641 -47.4549 118.29 89.3183 30.0132 -31.4062 -457.028 PRESSAVG: 43303500 -65.9817 -22.0487 -1.30841 -22.0487 8.74923 4.21432 -1.30841 4.21432 11.4471 GPRESSAVG: 43303500 -65.0647 -21.6176 -1.88645 -22.2504 11.0718 2.97995 -1.19816 1.21595 12.2269 TIMING: 43303500 CPU: 42813.3, 0.00932524/step Wall: 42813.3, 0.00932524/step, 17.3462 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43303500 1885.2942 10450.9155 6913.5224 99.4123 -81372.6269 607.7435 0.0000 0.0000 24475.2420 -36940.4969 311.0346 -61415.7390 -36763.2272 310.5944 -177.7806 -169.9052 350100.0010 -15.2618 -13.9220 PRESSURE: 43304000 22.7918 -4.16961 148.195 -4.16961 -272.362 77.2032 148.195 77.2032 -705.152 GPRESSURE: 43304000 139.564 -51.0755 144.414 137.89 -381.819 48.1754 49.5503 12.3116 -650.043 PRESSAVG: 43304000 20.0408 55.1761 18.3124 55.1761 15.9778 -18.4655 18.3124 -18.4655 12.7421 GPRESSAVG: 43304000 21.7211 54.857 20.4759 54.1428 14.7871 -17.527 18.1817 -20.6339 13.1903 TIMING: 43304000 CPU: 42817.9, 0.00928752/step Wall: 42817.9, 0.00928752/step, 17.2748 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43304000 1934.4750 10409.6992 6884.3472 97.8449 -81228.0751 481.0741 0.0000 0.0000 24450.4113 -36970.2233 310.7190 -61420.6346 -36785.8567 311.1089 -318.2405 -297.4328 350393.6266 16.2536 16.5661 PRESSURE: 43304500 734.945 -1.25586 82.293 -1.25586 165.549 47.4349 82.293 47.4349 472.213 GPRESSURE: 43304500 737.777 -106.37 101.374 247.245 235.828 17.6849 233.267 -114.379 398.596 PRESSAVG: 43304500 83.1898 -0.610016 11.0011 -0.610016 -33.6988 -48.8458 11.0011 -48.8458 19.7335 GPRESSAVG: 43304500 82.1861 0.17834 9.25866 -3.48384 -31.8054 -49.7248 10.3468 -46.3774 19.2109 TIMING: 43304500 CPU: 42822.5, 0.00926354/step Wall: 42822.5, 0.00926354/step, 17.2289 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43304500 1862.6896 10416.1299 6925.7184 90.7624 -81502.5561 708.0485 0.0000 0.0000 24398.5232 -37100.6841 310.0596 -61499.2073 -36936.1618 310.4072 457.5691 457.4002 349877.8231 23.0749 23.1972 LDB: ============= START OF LOAD BALANCING ============== 42828.7 LDB: ============== END OF LOAD BALANCING =============== 42828.7 LDB: =============== DONE WITH MIGRATION ================ 42828.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42829.1 LDB: Largest compute 1184 load 0.042528 is 13.0% of average load 0.328300 LDB: Average compute 0.011218 is 3.4% of average load 0.328300 LDB: TIME 42829.1 LOAD: AVG 0.3283 MAX 0.363363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42829.1 LOAD: AVG 0.3283 MAX 0.363363 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42829.1 LOAD: AVG 0.3283 MAX 0.345854 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42829.1 LDB: =============== DONE WITH MIGRATION ================ 42829.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43305000 WRITING COORDINATES TO RESTART FILE AT STEP 43305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43305000 151.525 1.51961 85.5497 1.51961 -163.949 17.0036 85.5497 17.0036 -35.4703 GPRESSURE: 43305000 170.668 -140.537 41.8558 7.08913 -28.4495 146.461 -15.3506 -117.96 -172.328 PRESSAVG: 43305000 -39.7293 36.6416 11.8584 36.6416 20.0682 -0.733856 11.8584 -0.733856 2.49459 GPRESSAVG: 43305000 -37.5956 36.6631 12.3233 34.6367 18.8199 0.678204 12.5879 -1.492 1.20675 TIMING: 43305000 CPU: 42827.2, 0.00939477/step Wall: 42827.2, 0.00939477/step, 17.4717 hours remaining, 3901.652344 MB of memory 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 1883.2204 10478.5699 6927.8201 84.9638 -81375.8879 602.2274 0.0000 0.0000 24491.7158 -36907.3705 311.2439 -61399.0863 -36732.7814 309.7890 -15.9649 -10.0363 350579.0097 -5.7222 -5.8563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43305000 PRESSURE: 43305500 259.537 -411.493 -178.019 -411.493 -276.947 62.9067 -178.019 62.9067 136.472 GPRESSURE: 43305500 297.243 -379.32 -294.779 -336.967 -149.807 57.4777 -57.937 336.84 39.2184 PRESSAVG: 43305500 -14.8815 -3.88309 -16.6841 -3.88309 49.5165 -16.482 -16.6841 -16.482 -36.7544 GPRESSAVG: 43305500 -14.2905 -2.63164 -17.5086 -4.08877 50.0583 -17.2469 -18.0534 -16.0813 -37.6414 TIMING: 43305500 CPU: 42831.9, 0.00934997/step Wall: 42831.9, 0.00934996/step, 17.387 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43305500 1947.0580 10361.0745 6931.5903 88.3699 -81207.0795 694.0757 0.0000 0.0000 24371.6403 -36813.2709 309.7180 -61184.9111 -36628.0699 311.1574 39.6873 62.2181 350272.9418 -0.7065 -0.6245 PRESSURE: 43306000 -376.079 -107.528 303.99 -107.528 90.3475 162.908 303.99 162.908 194.857 GPRESSURE: 43306000 -350.746 -214.258 223.292 -282.611 147.356 220.195 206.793 103.23 175.574 PRESSAVG: 43306000 69.5017 -27.712 35.1271 -27.712 -11.9876 -28.4225 35.1271 -28.4225 -7.05293 GPRESSAVG: 43306000 69.2285 -25.6215 35.2532 -29.3959 -13.0522 -30.6185 35.1212 -29.3431 -7.9276 TIMING: 43306000 CPU: 42836.6, 0.00932894/step Wall: 42836.6, 0.00932894/step, 17.3466 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43306000 1943.2018 10478.7238 6906.1733 86.3481 -81169.8372 587.6339 0.0000 0.0000 24414.4627 -36753.2935 310.2622 -61167.7562 -36586.4389 311.6650 -30.2914 -9.2719 351048.0620 16.8204 16.0829 PRESSURE: 43306500 -316.285 403.068 27.336 403.068 -157.851 371.2 27.336 371.2 -116.483 GPRESSURE: 43306500 -312.698 228.84 62.1124 299.925 -53.5347 306.503 54.4544 332.454 -164.393 PRESSAVG: 43306500 57.6639 23.1942 44.2246 23.1942 -37.5893 32.0682 44.2246 32.0682 -11.542 GPRESSAVG: 43306500 58.7364 22.5261 43.0514 24.5905 -38.199 32.7287 44.1179 32.7563 -11.4408 TIMING: 43306500 CPU: 42841.2, 0.00922797/step Wall: 42841.2, 0.00922797/step, 17.1576 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43306500 1914.6466 10420.1443 6884.8272 82.6426 -81297.5715 547.0085 0.0000 0.0000 24432.8632 -37015.4392 310.4960 -61448.3024 -36833.1087 310.5786 -196.8732 -176.8755 350446.4793 2.8442 3.0322 LDB: ============= START OF LOAD BALANCING ============== 42843.6 LDB: ============== END OF LOAD BALANCING =============== 42843.6 LDB: =============== DONE WITH MIGRATION ================ 42843.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42844 LDB: Largest compute 1536 load 0.041734 is 12.7% of average load 0.328937 LDB: Average compute 0.011195 is 3.4% of average load 0.328937 LDB: TIME 42844 LOAD: AVG 0.328937 MAX 0.359901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42844 LOAD: AVG 0.328937 MAX 0.359901 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42844 LOAD: AVG 0.328937 MAX 0.346704 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42844 LDB: =============== DONE WITH MIGRATION ================ 42844 Info: useSync: 1 useProxySync: 0 PRESSURE: 43307000 -221.879 56.7604 189.802 56.7604 -132.126 279.476 189.802 279.476 386.475 GPRESSURE: 43307000 -289.854 103.142 228.301 -128.732 0.267895 226.705 114.25 221.639 336.606 PRESSAVG: 43307000 41.8892 41.9374 63.7581 41.9374 -39.026 45.5601 63.7581 45.5601 0.367318 GPRESSAVG: 43307000 40.721 40.9655 65.343 41.8828 -38.8367 45.6476 62.9404 44.4368 1.05803 TIMING: 43307000 CPU: 42845.8, 0.0093093/step Wall: 42845.8, 0.00930929/step, 17.3075 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43307000 1892.7128 10445.6333 6916.8418 92.9916 -81014.4958 602.1159 0.0000 0.0000 24347.1730 -36717.0275 309.4070 -61064.2006 -36541.7451 310.7474 10.8233 15.6734 350338.1562 1.0769 0.9808 PRESSURE: 43307500 -179.59 -43.9807 126.222 -43.9807 371.774 83.1266 126.222 83.1266 -340.116 GPRESSURE: 43307500 62.3952 49.3736 236.125 -163.118 180.794 112.736 -32.6202 81.6017 -396.285 PRESSAVG: 43307500 10.0505 -37.3067 61.1286 -37.3067 -10.7872 -69.0719 61.1286 -69.0719 -22.7909 GPRESSAVG: 43307500 10.2364 -34.8839 59.6637 -38.0892 -12.9106 -68.3008 59.8869 -68.8578 -19.6336 TIMING: 43307500 CPU: 42850.4, 0.00922222/step Wall: 42850.4, 0.00922222/step, 17.1444 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43307500 1926.5952 10384.0988 6889.7095 84.4662 -81280.5253 561.6905 0.0000 0.0000 24434.6795 -36999.2855 310.5191 -61433.9650 -36814.6474 311.0790 -49.3105 -51.0321 349372.9584 -7.8425 -7.4359 PRESSURE: 43308000 22.4422 -93.3247 177.788 -93.3247 385.751 318.06 177.788 318.06 -263.022 GPRESSURE: 43308000 168.816 -15.6985 221.107 17.6727 252.663 373.314 18.8692 70.3099 -182.026 PRESSAVG: 43308000 31.3339 17.8707 41.2976 17.8707 -33.2321 -41.0721 41.2976 -41.0721 -10.2651 GPRESSAVG: 43308000 30.1347 16.3261 43.3529 20.8601 -34.1232 -43.3657 38.8055 -41.2154 -9.22266 TIMING: 43308000 CPU: 42855.1, 0.00927871/step Wall: 42855.1, 0.00927872/step, 17.2481 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43308000 1891.3105 10351.4882 6914.6940 83.4061 -81344.8110 556.9741 0.0000 0.0000 24391.6015 -37155.3366 309.9716 -61546.9382 -36978.0553 310.8076 48.3905 79.8176 349686.0129 -4.0544 -4.4037 LDB: ============= START OF LOAD BALANCING ============== 42858.5 LDB: ============== END OF LOAD BALANCING =============== 42858.5 LDB: =============== DONE WITH MIGRATION ================ 42858.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42858.9 LDB: Largest compute 1184 load 0.042273 is 12.8% of average load 0.330002 LDB: Average compute 0.011254 is 3.4% of average load 0.330002 LDB: TIME 42858.9 LOAD: AVG 0.330002 MAX 0.352398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42858.9 LOAD: AVG 0.330002 MAX 0.352398 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42858.9 LOAD: AVG 0.330002 MAX 0.347583 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42858.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42858.9 PRESSURE: 43308500 -47.9686 209.346 307.952 209.346 263.921 154.524 307.952 154.524 -259.996 GPRESSURE: 43308500 -37.1264 385.741 299.199 152.14 246.077 134.423 160.097 180.111 -149.131 PRESSAVG: 43308500 -24.2719 43.3411 79.5829 43.3411 -6.63189 -64.0548 79.5829 -64.0548 17.5654 GPRESSAVG: 43308500 -23.0223 45.1381 80.1956 42.0724 -6.44635 -63.2794 80.7463 -62.9424 17.5472 TIMING: 43308500 CPU: 42859.7, 0.00931435/step Wall: 42859.7, 0.00931435/step, 17.3131 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43308500 1872.2244 10308.7522 6957.3138 86.6956 -81391.4677 594.5759 0.0000 0.0000 24252.7477 -37319.1579 308.2071 -61571.9056 -37142.6266 309.3961 -14.6810 19.9399 348684.3919 -4.4461 -3.9738 PRESSURE: 43309000 418.512 127.847 -94.3726 127.847 -234.476 -241.528 -94.3726 -241.528 -39.4719 GPRESSURE: 43309000 416.867 97.7056 -48.1475 179.18 -92.3194 -197.706 -199.814 -534.619 -90.7551 PRESSAVG: 43309000 -34.6659 14.7405 48.9643 14.7405 -47.6551 -24.0824 48.9643 -24.0824 3.00818 GPRESSAVG: 43309000 -33.5531 14.2745 50.6332 16.135 -51.0506 -23.6181 46.2788 -24.4758 4.84385 TIMING: 43309000 CPU: 42864.4, 0.0092271/step Wall: 42864.4, 0.0092271/step, 17.1496 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43309000 1862.1867 10357.9896 6916.6069 82.9658 -81435.6420 683.0683 0.0000 0.0000 24321.4484 -37211.3762 309.0801 -61532.8246 -37034.4625 308.5010 48.1879 77.9309 348904.3351 -26.4376 -26.5866 PRESSURE: 43309500 -411.135 56.1838 382.514 56.1838 -523.087 223.92 382.514 223.92 53.6982 GPRESSURE: 43309500 -548.088 88.6408 440.656 -16.1264 -487.969 166.635 260.717 91.5175 222.138 PRESSAVG: 43309500 -6.37768 28.5441 92.0349 28.5441 -15.8896 -24.2088 92.0349 -24.2088 -5.21937 GPRESSAVG: 43309500 -7.5898 29.9 92.0241 26.8465 -15.1976 -24.1645 92.3156 -25.2842 -6.10839 TIMING: 43309500 CPU: 42869, 0.00928069/step Wall: 42869, 0.00928069/step, 17.2479 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43309500 1864.1251 10491.8373 6955.5286 100.3152 -81230.7268 508.8813 0.0000 0.0000 24303.4993 -37006.5402 308.8520 -61310.0394 -36831.5206 309.1479 -293.5080 -271.3061 351007.4069 -9.1622 -9.6319 LDB: ============= START OF LOAD BALANCING ============== 42873.3 LDB: ============== END OF LOAD BALANCING =============== 42873.3 LDB: =============== DONE WITH MIGRATION ================ 42873.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42873.7 LDB: Largest compute 1590 load 0.042247 is 12.9% of average load 0.328176 LDB: Average compute 0.011222 is 3.4% of average load 0.328176 LDB: TIME 42873.7 LOAD: AVG 0.328176 MAX 0.353866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42873.7 LOAD: AVG 0.328176 MAX 0.353866 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42873.7 LOAD: AVG 0.328176 MAX 0.345726 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42873.7 LDB: =============== DONE WITH MIGRATION ================ 42873.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43310000 -527.587 500.949 -28.6815 500.949 -256.7 97.5245 -28.6815 97.5245 314.936 GPRESSURE: 43310000 -489.106 279.251 -66.1329 361.629 -251.151 276.955 -46.7073 5.0414 308.545 PRESSAVG: 43310000 -6.09624 15.2927 21.0199 15.2927 -27.5476 -42.0905 21.0199 -42.0905 -17.9511 GPRESSAVG: 43310000 -6.15846 15.0691 21.6654 15.8106 -28.3779 -41.6584 22.0259 -42.309 -17.0384 TIMING: 43310000 CPU: 42873.6, 0.00926175/step Wall: 42873.6, 0.00926175/step, 17.2114 hours remaining, 3901.652344 MB of memory 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 1887.3310 10328.8674 6909.1638 91.3372 -81385.5448 653.4472 0.0000 0.0000 24625.9892 -36889.4092 312.9503 -61515.3984 -36705.1338 310.7993 -156.4501 -143.9040 350701.3604 -17.1983 -17.1916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43310000 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: 43310500 -158.373 -86.4014 -196.141 -86.4014 309.54 -290.383 -196.141 -290.383 -214.172 GPRESSURE: 43310500 -90.5174 -125.966 -302.911 -104.76 306.264 -76.5083 -6.08436 -144.426 -145.825 PRESSAVG: 43310500 -39.2914 13.7952 33.0727 13.7952 27.9989 -14.0193 33.0727 -14.0193 -1.13006 GPRESSAVG: 43310500 -38.2689 13.0858 33.683 15.0895 28.7797 -14.4678 31.0104 -14.6083 -2.76542 TIMING: 43310500 CPU: 42878.3, 0.00933223/step Wall: 42878.3, 0.00933223/step, 17.3411 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43310500 1984.2875 10423.6403 6896.1138 83.4547 -81331.7944 758.2994 0.0000 0.0000 24576.1605 -36609.8381 312.3170 -61185.9986 -36436.6383 311.6329 -21.0017 23.3069 351038.5285 -4.1409 -4.0849 PRESSURE: 43311000 196.124 -23.651 -100.394 -23.651 -257.067 -126.294 -100.394 -126.294 -281.979 GPRESSURE: 43311000 113.929 46.7947 -214.553 -9.52114 -203.571 -168.446 -135.917 -49.4702 -249.174 PRESSAVG: 43311000 -7.92015 -11.9284 -12.493 -11.9284 -7.71891 -28.3301 -12.493 -28.3301 -24.8113 GPRESSAVG: 43311000 -8.9773 -11.1131 -11.8748 -10.0938 -6.95733 -26.1036 -11.4428 -30.2508 -24.4381 TIMING: 43311000 CPU: 42882.9, 0.00923662/step Wall: 42882.9, 0.00923662/step, 17.1622 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43311000 1880.3227 10304.9600 6922.1194 103.5982 -81215.2338 570.0583 0.0000 0.0000 24414.2861 -37019.8890 310.2599 -61434.1751 -36839.6786 311.4709 -114.3074 -112.9387 351116.8674 -13.4834 -13.4576 LDB: ============= START OF LOAD BALANCING ============== 42888.1 LDB: ============== END OF LOAD BALANCING =============== 42888.1 LDB: =============== DONE WITH MIGRATION ================ 42888.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42888.5 LDB: Largest compute 832 load 0.043485 is 13.2% of average load 0.329917 LDB: Average compute 0.011263 is 3.4% of average load 0.329917 LDB: TIME 42888.5 LOAD: AVG 0.329917 MAX 0.355497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42888.5 LOAD: AVG 0.329917 MAX 0.355497 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42888.5 LOAD: AVG 0.329917 MAX 0.347442 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42888.5 LDB: =============== DONE WITH MIGRATION ================ 42888.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43311500 -74.4568 -217.956 -445.919 -217.956 479.65 515.664 -445.919 515.664 -57.1111 GPRESSURE: 43311500 21.3698 -177.7 -330.268 -207.956 316.157 504.932 -353.584 495.233 98.7852 PRESSAVG: 43311500 17.8255 33.7224 -55.5398 33.7224 51.8864 5.36894 -55.5398 5.36894 27.6734 GPRESSAVG: 43311500 19.4222 35.3493 -54.081 32.7526 52.9782 4.75764 -54.4435 5.74202 27.6722 TIMING: 43311500 CPU: 42887.5, 0.00926163/step Wall: 42887.5, 0.00926163/step, 17.2073 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43311500 1927.3144 10449.2328 6996.6959 94.5677 -81397.0894 545.8350 0.0000 0.0000 24374.5857 -37008.8579 309.7554 -61383.4435 -36829.0166 310.3874 116.0274 145.4375 349580.2459 32.4618 33.3575 PRESSURE: 43312000 -268.824 -133.794 -46.3357 -133.794 -343.168 -115.506 -46.3357 -115.506 -133.443 GPRESSURE: 43312000 -254.341 -43.5875 -44.8101 -112.938 -216.873 -120.379 58.357 16.653 -185.385 PRESSAVG: 43312000 14.6793 -19.8561 40.1461 -19.8561 -56.1368 -20.4522 40.1461 -20.4522 -11.4293 GPRESSAVG: 43312000 14.6158 -19.7682 38.5006 -19.2804 -54.4867 -21.2818 40.2341 -19.4951 -11.5379 TIMING: 43312000 CPU: 42892.2, 0.00931622/step Wall: 42892.2, 0.00931622/step, 17.3075 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43312000 1871.1391 10393.6739 6915.0291 88.0017 -81170.0364 523.5183 0.0000 0.0000 24355.9153 -37022.7590 309.5181 -61378.6743 -36841.4023 309.4400 -248.4787 -218.8660 351820.7672 -17.6289 -17.1363 PRESSURE: 43312500 48.7436 -243.995 90.5503 -243.995 28.3662 -330.126 90.5503 -330.126 -288.359 GPRESSURE: 43312500 69.8484 -137.179 16.0256 -189.365 -110.079 -402.953 90.6961 -250.225 -59.2832 PRESSAVG: 43312500 13.6305 -36.2294 44.5498 -36.2294 -43.8369 30.0616 44.5498 30.0616 -21.6956 GPRESSAVG: 43312500 13.7267 -36.6483 42.4841 -35.8387 -42.6154 31.7085 45.6916 27.2912 -21.1784 TIMING: 43312500 CPU: 42896.8, 0.00924566/step Wall: 42896.8, 0.00924566/step, 17.1751 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43312500 1914.3718 10433.0881 6884.9000 86.3114 -81334.4378 781.1779 0.0000 0.0000 24316.5226 -36918.0660 309.0175 -61234.5886 -36734.6436 309.8068 -70.4163 -33.1713 349826.2647 -17.3007 -16.6890 LDB: ============= START OF LOAD BALANCING ============== 42903 LDB: ============== END OF LOAD BALANCING =============== 42903 LDB: =============== DONE WITH MIGRATION ================ 42903 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42903.4 LDB: Largest compute 454 load 0.043855 is 13.3% of average load 0.329800 LDB: Average compute 0.011235 is 3.4% of average load 0.329800 LDB: TIME 42903.4 LOAD: AVG 0.3298 MAX 0.355645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42903.4 LOAD: AVG 0.3298 MAX 0.355645 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42903.4 LOAD: AVG 0.3298 MAX 0.347691 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42903.4 LDB: =============== DONE WITH MIGRATION ================ 42903.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43313000 241.288 -13.8428 -151.021 -13.8428 -218.29 121.385 -151.021 121.385 227.338 GPRESSURE: 43313000 134.959 -250.82 -266.357 88.3273 -68.9711 224.428 -214.503 17.1696 214.294 PRESSAVG: 43313000 -21.6833 -94.5206 -4.48333 -94.5206 15.0994 -13.7737 -4.48333 -13.7737 14.6807 GPRESSAVG: 43313000 -22.2279 -94.1118 -2.23746 -95.9618 15.7648 -13.8835 -5.42366 -13.2003 14.1085 TIMING: 43313000 CPU: 42901.5, 0.00929825/step Wall: 42901.5, 0.00929825/step, 17.2715 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43313000 1873.6650 10531.8773 6951.9193 102.0788 -81430.6644 681.7092 0.0000 0.0000 24168.1992 -37121.2157 307.1326 -61289.4149 -36952.1450 310.4591 83.4452 93.4273 349383.6617 2.6989 2.5485 PRESSURE: 43313500 -104.477 109.573 222.91 109.573 -241.198 -61.229 222.91 -61.229 229.382 GPRESSURE: 43313500 -69.6798 98.9835 257.539 123.352 -238.487 -68.3717 -84.2955 -192.29 194.513 PRESSAVG: 43313500 -18.0778 11.0453 -29.7485 11.0453 -36.2194 -19.1475 -29.7485 -19.1475 2.86872 GPRESSAVG: 43313500 -15.6135 13.105 -30.5454 10.1992 -37.9587 -19.2077 -29.9466 -16.7233 2.30765 TIMING: 43313500 CPU: 42906.1, 0.00928118/step Wall: 42906.1, 0.00928118/step, 17.2385 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43313500 1861.5530 10415.3848 6931.0304 86.8576 -81301.7835 595.8133 0.0000 0.0000 24528.1383 -36883.0061 311.7068 -61411.1444 -36704.8586 310.8476 -38.7641 -37.8847 349183.7790 -17.1428 -17.0882 PRESSURE: 43314000 503.626 107.462 55.5292 107.462 181.596 227.594 55.5292 227.594 762.405 GPRESSURE: 43314000 335.498 125.928 49.9202 170.686 429.727 201.201 80.4409 334.77 763.568 PRESSAVG: 43314000 67.9812 -18.6582 9.35514 -18.6582 -33.5476 46.3825 9.35514 46.3825 30.2407 GPRESSAVG: 43314000 65.5994 -20.2325 10.0421 -19.8153 -33.1769 46.5937 10.7593 45.0003 30.0248 TIMING: 43314000 CPU: 42910.7, 0.00921958/step Wall: 42910.7, 0.00921958/step, 17.1228 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43314000 1919.2688 10200.2916 6923.6607 102.7742 -81335.4344 806.6443 0.0000 0.0000 24344.1529 -37038.6420 309.3687 -61382.7949 -36860.8579 309.5492 482.5422 509.5976 349754.0366 21.5581 20.8158 PRESSURE: 43314500 189.384 -172.883 -54.5943 -172.883 -225.793 -57.6674 -54.5943 -57.6674 397.075 GPRESSURE: 43314500 131.83 -97.4689 -99.8299 -188.365 -118.747 -180.403 -132.503 -57.194 351.703 PRESSAVG: 43314500 -20.3443 -10.0882 -23.439 -10.0882 15.5544 39.2783 -23.439 39.2783 -6.55745 GPRESSAVG: 43314500 -21.69 -9.16302 -24.2798 -10.6944 15.0309 40.1646 -23.8202 39.2527 -5.76302 TIMING: 43314500 CPU: 42915.4, 0.00925788/step Wall: 42915.4, 0.00925787/step, 17.1926 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43314500 1868.2017 10234.8312 6957.9040 100.5026 -81036.6562 580.9514 0.0000 0.0000 24298.9827 -36995.2826 308.7946 -61294.2653 -36819.5337 309.4763 120.2221 121.5951 350148.4633 -3.7824 -4.1407 LDB: ============= START OF LOAD BALANCING ============== 42917.8 LDB: ============== END OF LOAD BALANCING =============== 42917.8 LDB: =============== DONE WITH MIGRATION ================ 42917.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42918.2 LDB: Largest compute 3084 load 0.044177 is 13.4% of average load 0.328681 LDB: Average compute 0.011212 is 3.4% of average load 0.328681 LDB: TIME 42918.2 LOAD: AVG 0.328681 MAX 0.35472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42918.2 LOAD: AVG 0.328681 MAX 0.35472 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42918.2 LOAD: AVG 0.328681 MAX 0.34624 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42918.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42918.2 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 619.523 -170.497 -119.047 -170.497 -200.154 92.9636 -119.047 92.9636 130.096 GPRESSURE: 43315000 655.105 -174.611 -96.3418 -211.821 -72.9965 -21.2361 -84.0181 -14.183 36.0608 PRESSAVG: 43315000 -11.3959 -5.58624 25.9526 -5.58624 -17.7216 36.8704 25.9526 36.8704 10.6941 GPRESSAVG: 43315000 -10.8729 -7.00292 24.5415 -3.69135 -16.9865 37.7322 26.7539 36.32 7.87542 TIMING: 43315000 CPU: 42920, 0.00929454/step Wall: 42920, 0.00929454/step, 17.2594 hours remaining, 3901.652344 MB of memory 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 1924.0671 10295.5207 6854.5140 80.3582 -81499.2505 758.8693 0.0000 0.0000 24324.1419 -37261.7793 309.1144 -61585.9212 -37082.1524 309.1489 183.1549 206.0564 350548.0001 -6.1411 -6.6613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43315000 PRESSURE: 43315500 -0.704812 -215.831 78.0273 -215.831 140.073 -77.6401 78.0273 -77.6401 171.672 GPRESSURE: 43315500 189.478 -267.54 88.6597 -233.312 -39.3011 -140.421 151.328 -34.8201 224.051 PRESSAVG: 43315500 -11.369 -25.454 -7.44482 -25.454 3.21841 -21.5367 -7.44482 -21.5367 -16.3364 GPRESSAVG: 43315500 -9.27838 -25.0757 -8.1839 -24.1298 3.24242 -20.7442 -8.61629 -21.246 -15.8492 TIMING: 43315500 CPU: 42924.6, 0.00923368/step Wall: 42924.6, 0.00923369/step, 17.1452 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43315500 1932.2919 10565.1078 6959.0880 78.7432 -81630.2373 796.5663 0.0000 0.0000 24347.2972 -36951.1428 309.4086 -61298.4400 -36779.4591 309.4865 103.6800 124.7427 351543.0828 -8.1623 -7.2951 PRESSURE: 43316000 254.107 44.8491 80.2072 44.8491 -337.382 -52.4219 80.2072 -52.4219 609.024 GPRESSURE: 43316000 191.803 -198.979 70.4402 102.862 -275.761 135.28 -96.66 -274.189 676.662 PRESSAVG: 43316000 11.0049 -23.6195 -7.21721 -23.6195 9.297 -10.813 -7.21721 -10.813 -10.4687 GPRESSAVG: 43316000 10.5745 -24.4297 -6.05075 -23.3892 9.07939 -9.68649 -8.15275 -11.7588 -8.73923 TIMING: 43316000 CPU: 42929.2, 0.00923078/step Wall: 42929.2, 0.00923077/step, 17.1385 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43316000 1896.7590 10442.5114 6954.1978 89.1348 -81761.0406 909.4965 0.0000 0.0000 24514.4601 -36954.4810 311.5329 -61468.9411 -36777.7077 310.5287 175.2493 197.5680 349842.2345 3.2777 3.6382 LDB: ============= START OF LOAD BALANCING ============== 42932.6 LDB: ============== END OF LOAD BALANCING =============== 42932.6 LDB: =============== DONE WITH MIGRATION ================ 42932.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42933 LDB: Largest compute 1272 load 0.041883 is 12.7% of average load 0.329486 LDB: Average compute 0.011230 is 3.4% of average load 0.329486 LDB: TIME 42933 LOAD: AVG 0.329486 MAX 0.357921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42933 LOAD: AVG 0.329486 MAX 0.357921 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42933 LOAD: AVG 0.329486 MAX 0.346596 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42933 LDB: =============== DONE WITH MIGRATION ================ 42933 Info: useSync: 1 useProxySync: 0 PRESSURE: 43316500 233.682 -325.589 132.021 -325.589 447.177 80.4513 132.021 80.4513 -106.405 GPRESSURE: 43316500 324.054 -195.439 25.8297 -239.955 442.636 75.041 82.9792 54.1728 -121.305 PRESSAVG: 43316500 51.0158 -66.8501 -41.3354 -66.8501 -67.7944 -50.6064 -41.3354 -50.6064 3.71647 GPRESSAVG: 43316500 51.1426 -66.5962 -42.6998 -66.8675 -67.5106 -51.1416 -41.1415 -48.8268 3.54796 TIMING: 43316500 CPU: 42933.9, 0.00934587/step Wall: 42933.9, 0.00934587/step, 17.3509 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43316500 1873.8330 10399.5868 7005.2172 92.8151 -81655.0134 616.0086 0.0000 0.0000 24455.5550 -37211.9976 310.7844 -61667.5527 -37041.7318 309.2211 191.4846 215.1282 349923.3162 -4.3540 -4.2734 PRESSURE: 43317000 260.131 439.052 76.1728 439.052 532.073 -1.55676 76.1728 -1.55676 209.635 GPRESSURE: 43317000 372.312 562.118 20.8125 319.126 498.527 123.718 263.419 -128.247 153.061 PRESSAVG: 43317000 0.061737 -93.1015 25.7327 -93.1015 23.0566 18.1819 25.7327 18.1819 1.59249 GPRESSAVG: 43317000 0.895193 -92.0757 27.0604 -91.8749 25.2752 17.9569 27.7246 18.7715 2.37553 TIMING: 43317000 CPU: 42938.5, 0.00923401/step Wall: 42938.5, 0.00923401/step, 17.1419 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43317000 1898.7407 10393.8197 6951.0743 105.7430 -81574.3073 692.8814 0.0000 0.0000 24373.6439 -37158.4043 309.7434 -61532.0481 -36976.4913 309.7583 333.9465 341.3001 348883.1706 8.2369 9.5153 PRESSURE: 43317500 82.9284 -29.2848 177.011 -29.2848 -26.7628 97.7779 177.011 97.7779 -522.349 GPRESSURE: 43317500 -19.8708 26.9012 43.5629 -105.508 139.312 26.3476 183.084 -50.6923 -500.515 PRESSAVG: 43317500 -35.7162 -21.9404 16.9577 -21.9404 56.7052 5.63073 16.9577 5.63073 -7.64351 GPRESSAVG: 43317500 -36.3399 -21.5602 17.9193 -22.5163 55.4744 4.77843 15.8298 3.3192 -8.19248 TIMING: 43317500 CPU: 42943.1, 0.00923079/step Wall: 42943.1, 0.00923079/step, 17.1346 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43317500 1911.7992 10397.8991 7001.5767 97.4285 -81291.0671 496.0573 0.0000 0.0000 24335.5476 -37050.7587 309.2593 -61386.3063 -36876.5867 310.0491 -155.3946 -127.0246 350527.3007 4.4485 3.6474 LDB: ============= START OF LOAD BALANCING ============== 42947.4 LDB: ============== END OF LOAD BALANCING =============== 42947.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42947.4 LDB: ============= START OF LOAD BALANCING ============== 42947.8 LDB: Largest compute 1118 load 0.043942 is 13.4% of average load 0.329061 LDB: Average compute 0.011207 is 3.4% of average load 0.329061 LDB: TIME 42947.8 LOAD: AVG 0.329061 MAX 0.35598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42947.8 LOAD: AVG 0.329061 MAX 0.35598 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42947.8 LOAD: AVG 0.329061 MAX 0.346577 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42947.8 LDB: =============== DONE WITH MIGRATION ================ 42947.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43318000 8.71934 155.597 132.486 155.597 521.848 531.316 132.486 531.316 481.985 GPRESSURE: 43318000 154.065 50.881 18.8563 180.846 431.836 577.162 206.896 158.169 459.671 PRESSAVG: 43318000 0.637271 -19.897 8.83541 -19.897 -7.52173 -15.1321 8.83541 -15.1321 -2.02505 GPRESSAVG: 43318000 0.13313 -18.9434 8.02852 -19.4605 -7.85057 -14.9617 8.75015 -17.5311 -0.313151 TIMING: 43318000 CPU: 42947.8, 0.00929477/step Wall: 42947.8, 0.00929477/step, 17.2521 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43318000 1957.7789 10390.2983 6914.2562 96.0797 -81754.1663 867.1762 0.0000 0.0000 24452.5287 -37076.0482 310.7459 -61528.5769 -36901.1996 309.8217 337.5175 348.5243 348525.3365 -2.9698 -2.6769 PRESSURE: 43318500 247.016 -162.843 112.828 -162.843 705.53 -27.5005 112.828 -27.5005 278.461 GPRESSURE: 43318500 297.403 -144.107 -48.0189 -135.131 698.889 -93.1482 125.729 5.69187 320.366 PRESSAVG: 43318500 -34.6444 26.7788 42.0574 26.7788 51.3015 29.301 42.0574 29.301 -22.8065 GPRESSAVG: 43318500 -33.8329 25.1981 42.8557 26.5914 50.1037 31.0935 41.3089 30.1618 -22.5281 TIMING: 43318500 CPU: 42952.4, 0.00925643/step Wall: 42952.4, 0.00925643/step, 17.1797 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43318500 1870.0320 10433.7588 6940.7546 99.8219 -81495.3535 603.8029 0.0000 0.0000 24422.9738 -37124.2096 310.3703 -61547.1834 -36951.1252 310.4980 410.3354 438.8859 349383.9710 -2.0498 -2.0857 PRESSURE: 43319000 194.258 -336.75 376.082 -336.75 169.877 -201.961 376.082 -201.961 138.887 GPRESSURE: 43319000 218.336 -261.681 412.567 -124.794 317.299 -98.083 293.393 -127.15 29.5716 PRESSAVG: 43319000 1.88385 -27.5294 10.6533 -27.5294 55.7244 -13.0753 10.6533 -13.0753 32.5116 GPRESSAVG: 43319000 0.312043 -26.5517 9.87075 -28.5957 56.3602 -14.1335 13.0429 -13.2013 33.2812 TIMING: 43319000 CPU: 42957.1, 0.00928803/step Wall: 42957.1, 0.00928803/step, 17.237 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43319000 1936.3515 10346.7493 6899.7132 82.7955 -81554.0218 676.7520 0.0000 0.0000 24589.3631 -37022.2971 312.4848 -61611.6602 -36849.6237 310.5607 167.6740 188.4024 349071.4540 30.0400 29.9845 LDB: ============= START OF LOAD BALANCING ============== 42962.3 LDB: ============== END OF LOAD BALANCING =============== 42962.3 LDB: =============== DONE WITH MIGRATION ================ 42962.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42962.7 LDB: Largest compute 3084 load 0.043208 is 13.1% of average load 0.329262 LDB: Average compute 0.011243 is 3.4% of average load 0.329262 LDB: TIME 42962.7 LOAD: AVG 0.329262 MAX 0.355694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42962.7 LOAD: AVG 0.329262 MAX 0.355694 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42962.7 LOAD: AVG 0.329262 MAX 0.347011 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42962.7 LDB: =============== DONE WITH MIGRATION ================ 42962.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43319500 -248.704 -25.8881 309.748 -25.8881 -362.584 136.753 309.748 136.753 88.0673 GPRESSURE: 43319500 -225.522 4.49824 479.431 -192.782 -284.171 235.832 40.5532 20.8774 36.197 PRESSAVG: 43319500 10.2622 -34.2581 -86.3474 -34.2581 28.6588 -1.36653 -86.3474 -1.36653 5.4221 GPRESSAVG: 43319500 11.3163 -34.6876 -85.3285 -33.9012 28.4712 -1.06028 -86.656 -1.51746 3.849 TIMING: 43319500 CPU: 42961.7, 0.00933424/step Wall: 42961.7, 0.00933424/step, 17.3215 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43319500 1870.4489 10378.4455 6926.5705 81.3457 -81063.2963 371.7689 0.0000 0.0000 24115.1805 -37319.5363 306.4589 -61434.7168 -37140.8893 310.2045 -174.4068 -157.8319 350258.6208 14.7810 14.5455 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 -572.78 -220.89 -185.794 -220.89 -181.16 63.7931 -185.794 63.7931 -523.247 GPRESSURE: 43320000 -452.755 -123.745 -205.711 -222.16 -171.094 184.364 -97.7432 -80.4532 -571.865 PRESSAVG: 43320000 13.9773 -2.90103 24.6717 -2.90103 -13.878 12.6941 24.6717 12.6941 -1.09668 GPRESSAVG: 43320000 12.9598 -2.78901 24.9836 -5.91008 -14.3933 14.4029 26.4913 10.5078 -0.703524 TIMING: 43320000 CPU: 42966.4, 0.00927953/step Wall: 42966.4, 0.00927953/step, 17.2187 hours remaining, 3901.652344 MB of memory 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 1926.7153 10413.0040 6868.3419 96.7260 -81567.3882 590.8164 0.0000 0.0000 24162.8737 -37508.9108 307.0649 -61671.7845 -37340.1659 308.2481 -425.7289 -398.5714 349967.7267 -0.3325 -0.7124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43320000 PRESSURE: 43320500 227.461 191.252 67.5708 191.252 65.6326 -54.1696 67.5708 -54.1696 486.943 GPRESSURE: 43320500 266.588 237.825 -11.6108 56.4032 176.242 -49.8342 122.394 121.485 426.593 PRESSAVG: 43320500 -44.355 -40.6042 -5.54013 -40.6042 78.481 -17.8906 -5.54013 -17.8906 -22.0182 GPRESSAVG: 43320500 -45.4983 -39.8663 -6.30666 -41.0544 77.2469 -18.5918 -5.10966 -16.6891 -21.6154 TIMING: 43320500 CPU: 42971, 0.00928329/step Wall: 42971, 0.00928329/step, 17.2244 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43320500 1937.7534 10361.9216 6900.6663 82.1789 -81387.3543 591.6936 0.0000 0.0000 24221.0454 -37292.0951 307.8042 -61513.1405 -37109.4876 308.8592 260.0124 289.8080 349895.6954 4.0359 3.3777 LDB: ============= START OF LOAD BALANCING ============== 42977.2 LDB: ============== END OF LOAD BALANCING =============== 42977.2 LDB: =============== DONE WITH MIGRATION ================ 42977.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42977.5 LDB: Largest compute 1184 load 0.042067 is 12.8% of average load 0.328802 LDB: Average compute 0.011232 is 3.4% of average load 0.328802 LDB: TIME 42977.5 LOAD: AVG 0.328802 MAX 0.351507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42977.6 LOAD: AVG 0.328802 MAX 0.351507 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42977.6 LOAD: AVG 0.328802 MAX 0.346345 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42977.6 LDB: =============== DONE WITH MIGRATION ================ 42977.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43321000 -230.647 297.13 385.825 297.13 -281.793 206.83 385.825 206.83 -179.148 GPRESSURE: 43321000 -347.717 278.686 490.312 215.089 -216.7 -28.5294 274.424 -59.4527 -122.757 PRESSAVG: 43321000 60.1559 -23.668 11.4739 -23.668 18.8122 6.34688 11.4739 6.34688 -4.67965 GPRESSAVG: 43321000 60.7809 -21.7806 11.0726 -22.3619 17.6647 6.81639 12.07 2.38398 -4.89208 TIMING: 43321000 CPU: 42975.7, 0.00929187/step Wall: 42975.7, 0.00929187/step, 17.239 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43321000 1857.3176 10420.3720 6887.8193 84.3386 -81148.7544 380.1717 0.0000 0.0000 24409.7003 -37109.0349 310.2016 -61518.7352 -36920.1933 309.2300 -230.5295 -229.0576 350318.7057 24.7628 24.5178 PRESSURE: 43321500 590.472 90.2807 -276.363 90.2807 -321.882 120.569 -276.363 120.569 -153.127 GPRESSURE: 43321500 478.976 61.7938 -315.87 212.146 -116.247 51.8237 -275.201 -22.3148 -194.151 PRESSAVG: 43321500 -15.6182 -33.7688 15.9098 -33.7688 21.2854 39.857 15.9098 39.857 26.9861 GPRESSAVG: 43321500 -16.9546 -35.2579 15.6318 -32.2789 21.6746 39.808 15.7252 40.3751 26.6313 TIMING: 43321500 CPU: 42980.3, 0.00928065/step Wall: 42980.3, 0.00928065/step, 17.2169 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43321500 1884.8910 10415.7641 6874.2218 97.9357 -81096.4335 492.2194 0.0000 0.0000 24418.5247 -36912.8768 310.3138 -61331.4015 -36724.4572 310.6836 38.4877 56.1923 350790.0905 10.8844 10.4504 PRESSURE: 43322000 286.163 15.3747 -14.3884 15.3747 189.3 559.993 -14.3884 559.993 78.5838 GPRESSURE: 43322000 363.414 -93.7355 93.7414 144.649 279.051 668.425 -57.9851 582.9 -45.0608 PRESSAVG: 43322000 -78.4589 -3.59135 -51.2931 -3.59135 82.7162 28.2446 -51.2931 28.2446 23.284 GPRESSAVG: 43322000 -77.3587 -4.22167 -49.5032 -6.19132 81.4235 31.3342 -51.526 27.5 24.4709 TIMING: 43322000 CPU: 42985, 0.00931845/step Wall: 42985, 0.00931845/step, 17.2857 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43322000 1904.2185 10280.7641 6913.1360 96.5189 -81246.8609 398.6615 0.0000 0.0000 24357.4753 -37296.0866 309.5380 -61653.5618 -37116.7690 309.2249 184.6821 199.1347 348959.0521 9.1804 9.5119 PRESSURE: 43322500 -94.4612 -322.631 -24.6852 -322.631 -152.484 -8.74101 -24.6852 -8.74101 76.2341 GPRESSURE: 43322500 -44.6693 -194.554 69.6195 -350.431 -182.364 -65.4909 15.7217 -5.87734 18.544 PRESSAVG: 43322500 -58.0438 -41.2255 30.6882 -41.2255 3.90877 9.16128 30.6882 9.16128 -28.4371 GPRESSAVG: 43322500 -57.2644 -42.4049 28.9486 -42.6647 5.07 7.53285 29.8249 10.3502 -27.9067 TIMING: 43322500 CPU: 42989.6, 0.00934904/step Wall: 42989.6, 0.00934904/step, 17.3412 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43322500 1912.7052 10339.5554 6937.7733 95.1790 -81482.8085 624.0196 0.0000 0.0000 24508.0894 -37065.4867 311.4520 -61573.5760 -36877.1749 309.6175 -56.9036 -69.4964 350033.5040 -27.5240 -26.7004 LDB: ============= START OF LOAD BALANCING ============== 42992.1 LDB: ============== END OF LOAD BALANCING =============== 42992.1 LDB: =============== DONE WITH MIGRATION ================ 42992.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42992.5 LDB: Largest compute 3083 load 0.044985 is 13.6% of average load 0.329633 LDB: Average compute 0.011234 is 3.4% of average load 0.329633 LDB: TIME 42992.5 LOAD: AVG 0.329633 MAX 0.361345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 42992.5 LOAD: AVG 0.329633 MAX 0.361345 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 42992.5 LOAD: AVG 0.329633 MAX 0.347489 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 42992.5 LDB: =============== DONE WITH MIGRATION ================ 42992.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43323000 270.36 -117.163 268.991 -117.163 536.359 -64.1935 268.991 -64.1935 -516.062 GPRESSURE: 43323000 393.88 71.1788 169.977 -146.476 605.397 -130.31 73.051 -66.2335 -532.753 PRESSAVG: 43323000 -13.5054 -57.3788 24.0746 -57.3788 -1.36065 -20.7882 24.0746 -20.7882 -0.786054 GPRESSAVG: 43323000 -12.6854 -58.5964 23.7087 -54.9822 0.492138 -18.1929 23.2212 -21.7025 -2.47977 TIMING: 43323000 CPU: 42994.3, 0.00928026/step Wall: 42994.3, 0.00928026/step, 17.2123 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43323000 1937.7284 10408.0001 6926.2318 96.8470 -81536.1145 577.4300 0.0000 0.0000 24545.3904 -37044.4869 311.9260 -61589.8773 -36871.7337 309.4823 96.8856 155.5082 347854.2435 -5.2174 -4.8910 PRESSURE: 43323500 -142.836 287.587 -82.7921 287.587 -688.312 278.141 -82.7921 278.141 -473.654 GPRESSURE: 43323500 -269.827 252.65 -15.2133 242.541 -628.169 163.257 302.228 178.44 -348.38 PRESSAVG: 43323500 -86.2612 42.6329 -0.286557 42.6329 106.014 8.71754 -0.286557 8.71754 30.5074 GPRESSAVG: 43323500 -87.3338 41.1596 1.77741 39.613 105.729 8.22799 -0.463949 10.2207 30.3619 TIMING: 43323500 CPU: 42998.9, 0.00927146/step Wall: 42998.9, 0.00927146/step, 17.1947 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43323500 1899.2816 10517.6962 6915.9543 81.5587 -81097.0646 283.9348 0.0000 0.0000 24508.6651 -36889.9738 311.4593 -61398.6388 -36706.6657 311.1239 -434.9339 -415.4586 349197.4823 16.7535 16.2524 PRESSURE: 43324000 -89.7515 -201.14 -107.393 -201.14 485.154 14.138 -107.393 14.138 587.975 GPRESSURE: 43324000 139.247 -201.49 -251.76 -240.025 380.595 -49.6204 -76.9613 -45.4058 495.653 PRESSAVG: 43324000 -8.36825 -8.06277 33.4439 -8.06277 49.5637 60.332 33.4439 60.332 20.195 GPRESSAVG: 43324000 -8.82389 -8.46476 31.7586 -7.84576 51.6352 59.5025 35.3308 59.5673 19.2857 TIMING: 43324000 CPU: 43003.5, 0.00927969/step Wall: 43003.5, 0.00927969/step, 17.2087 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43324000 1893.4690 10398.1385 6912.2807 95.1644 -81698.2960 655.2590 0.0000 0.0000 24526.6639 -37217.3205 311.6880 -61743.9844 -37036.8795 309.9051 327.7925 338.4981 348966.8751 20.4635 20.6990 LDB: ============= START OF LOAD BALANCING ============== 43006.9 LDB: ============== END OF LOAD BALANCING =============== 43006.9 LDB: =============== DONE WITH MIGRATION ================ 43006.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43007.3 LDB: Largest compute 832 load 0.041680 is 12.6% of average load 0.330360 LDB: Average compute 0.011280 is 3.4% of average load 0.330360 LDB: TIME 43007.3 LOAD: AVG 0.33036 MAX 0.35229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43007.3 LOAD: AVG 0.33036 MAX 0.35229 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43007.3 LOAD: AVG 0.33036 MAX 0.347815 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43007.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43007.3 PRESSURE: 43324500 -549.051 -264.659 -39.2154 -264.659 -505.286 10.4038 -39.2154 10.4038 -10.5792 GPRESSURE: 43324500 -423.415 -224.503 -60.6165 -175.366 -549.609 -33.4192 34.237 106.568 -47.5873 PRESSAVG: 43324500 -95.0964 -15.1293 22.8918 -15.1293 37.4303 -68.4104 22.8918 -68.4104 -10.3493 GPRESSAVG: 43324500 -96.0644 -16.0492 21.0554 -15.2889 36.8676 -67.3139 22.7478 -68.8035 -9.54149 TIMING: 43324500 CPU: 43008.2, 0.00927383/step Wall: 43008.2, 0.00927383/step, 17.1965 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43324500 1978.8609 10502.4293 6904.5697 92.3895 -81486.5265 520.3824 0.0000 0.0000 24400.1005 -37087.7943 310.0797 -61487.8948 -36920.0728 309.4773 -354.9720 -340.2036 349619.7260 -22.6718 -22.9128 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 222.037 405.884 134.919 405.884 171.261 27.4471 134.919 27.4471 -405.789 GPRESSURE: 43325000 245.877 363.144 161.38 209.194 135.563 37.377 311.764 -0.663708 -309.994 PRESSAVG: 43325000 -83.3472 -14.6945 -1.0812 -14.6945 86.8444 -10.978 -1.0812 -10.978 -22.3399 GPRESSAVG: 43325000 -82.3777 -12.9492 -1.35294 -13.7594 87.8496 -10.8296 -1.47928 -10.1555 -22.6217 TIMING: 43325000 CPU: 43012.9, 0.00942079/step Wall: 43012.9, 0.00942079/step, 17.4677 hours remaining, 3901.652344 MB of memory 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 1886.1489 10461.5268 6944.4505 90.7377 -81155.3418 467.3374 0.0000 0.0000 24333.2994 -36971.8412 309.2307 -61305.1406 -36803.3584 310.3856 -4.1637 23.8153 349445.7521 -6.2809 -5.7166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43325000 PRESSURE: 43325500 307.432 -326.249 -369.396 -326.249 -145.432 289.418 -369.396 289.418 -273.228 GPRESSURE: 43325500 254.935 -339.941 -425.701 -282.321 -150.253 259.924 -395.848 216.528 -162.935 PRESSAVG: 43325500 -68.2383 7.06921 -18.9202 7.06921 1.39545 -7.19881 -18.9202 -7.19881 -8.03085 GPRESSAVG: 43325500 -66.7676 5.48192 -21.5447 9.77218 -0.903109 -8.77996 -16.5447 -8.50825 -6.64726 TIMING: 43325500 CPU: 43017.6, 0.0093415/step Wall: 43017.6, 0.0093415/step, 17.3194 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43325500 1893.6690 10477.8832 6965.4727 78.5413 -81380.0301 557.6283 0.0000 0.0000 24306.4647 -37100.3709 308.8897 -61406.8357 -36927.8677 310.3140 -37.0761 -19.4176 349654.6823 -24.9579 -24.7727 LDB: ============= START OF LOAD BALANCING ============== 43021.9 LDB: ============== END OF LOAD BALANCING =============== 43021.9 LDB: =============== DONE WITH MIGRATION ================ 43021.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43022.2 LDB: Largest compute 1272 load 0.042002 is 12.8% of average load 0.328715 LDB: Average compute 0.011221 is 3.4% of average load 0.328715 LDB: TIME 43022.2 LOAD: AVG 0.328715 MAX 0.356413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43022.2 LOAD: AVG 0.328715 MAX 0.356413 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43022.2 LOAD: AVG 0.328715 MAX 0.346567 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43022.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43022.2 PRESSURE: 43326000 -153.916 -48.3406 -171.705 -48.3406 -608.288 -88.6224 -171.705 -88.6224 57.6864 GPRESSURE: 43326000 -136.238 -37.1869 -118.656 -170.052 -477.501 -58.836 -104.614 21.3561 -27.7565 PRESSAVG: 43326000 -29.4962 9.9453 9.15292 9.9453 93.0727 10.7869 9.15292 10.7869 3.02083 GPRESSAVG: 43326000 -28.9138 10.9702 7.81099 8.83711 92.6399 10.2147 10.7334 11.7466 2.5268 TIMING: 43326000 CPU: 43022.2, 0.00929704/step Wall: 43022.2, 0.00929704/step, 17.2357 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43326000 1875.0566 10376.7825 6946.7621 86.9748 -81555.1498 702.8387 0.0000 0.0000 24569.3107 -36997.4243 312.2300 -61566.7350 -36822.4921 310.7630 -234.8392 -213.8318 350744.8955 22.1991 22.0843 PRESSURE: 43326500 -54.4363 -29.5305 -104.176 -29.5305 -430.459 256.797 -104.176 256.797 -184.442 GPRESSURE: 43326500 -76.7996 -200.039 -257.668 -91.6341 -460.715 406.86 -189.718 193.653 -99.574 PRESSAVG: 43326500 -13.8616 -16.5789 -14.1343 -16.5789 31.4452 83.3922 -14.1343 83.3922 16.9541 GPRESSAVG: 43326500 -13.4613 -16.9953 -13.0154 -16.1152 29.227 84.631 -17.0451 83.3444 17.8528 TIMING: 43326500 CPU: 43026.8, 0.00926617/step Wall: 43026.8, 0.00926617/step, 17.1772 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43326500 1930.5448 10565.6997 6921.9975 108.0376 -81172.3986 409.2849 0.0000 0.0000 24299.3115 -36937.5225 308.7988 -61236.8340 -36758.1819 311.2763 -223.1123 -212.3629 350207.3588 11.5126 11.2062 PRESSURE: 43327000 -244.244 -199.375 -233.341 -199.375 84.2144 -93.4173 -233.341 -93.4173 60.6523 GPRESSURE: 43327000 -250.802 -248.842 -239.031 -138.417 251.07 -22.0439 -212.977 -218.984 -47.0401 PRESSAVG: 43327000 -31.1856 12.9716 -81.8081 12.9716 76.9733 21.8306 -81.8081 21.8306 -0.381581 GPRESSAVG: 43327000 -33.1 12.1791 -82.0478 14.4363 78.0082 21.5374 -81.8125 21.6995 -0.870078 TIMING: 43327000 CPU: 43031.5, 0.00929411/step Wall: 43031.5, 0.00929411/step, 17.2277 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43327000 1881.5826 10450.2465 6898.7092 103.6653 -81462.9878 532.7383 0.0000 0.0000 24580.4723 -37015.5736 312.3718 -61596.0459 -36842.0420 311.3496 -33.1258 -15.5907 350240.3339 15.1354 14.6794 LDB: ============= START OF LOAD BALANCING ============== 43036.8 LDB: ============== END OF LOAD BALANCING =============== 43036.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43036.8 LDB: ============= START OF LOAD BALANCING ============== 43037.1 LDB: Largest compute 3084 load 0.045625 is 13.8% of average load 0.330637 LDB: Average compute 0.011254 is 3.4% of average load 0.330637 LDB: TIME 43037.2 LOAD: AVG 0.330637 MAX 0.362717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43037.2 LOAD: AVG 0.330637 MAX 0.362717 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43037.2 LOAD: AVG 0.330637 MAX 0.34743 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43037.2 LDB: =============== DONE WITH MIGRATION ================ 43037.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43327500 -233.583 282.58 -13.5852 282.58 515.457 -85.2894 -13.5852 -85.2894 -367.894 GPRESSURE: 43327500 -135.002 243.975 -165.171 218.402 578.613 -71.3954 128.885 -88.134 -426.65 PRESSAVG: 43327500 38.6954 -42.4958 -35.3864 -42.4958 -29.2086 12.2795 -35.3864 12.2795 4.75624 GPRESSAVG: 43327500 37.5913 -40.7102 -35.743 -43.6171 -30.1902 12.9935 -36.774 11.5772 7.16526 TIMING: 43327500 CPU: 43036.2, 0.00938823/step Wall: 43036.2, 0.00938823/step, 17.4008 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43327500 1906.4554 10511.7441 6913.2998 92.7346 -81359.0061 559.7165 0.0000 0.0000 24172.2476 -37202.8081 307.1841 -61375.0557 -37019.5373 309.6662 -28.6731 5.6534 350724.3115 4.7477 4.8554 PRESSURE: 43328000 -162.736 41.6037 -54.8836 41.6037 595.894 -72.8432 -54.8836 -72.8432 174.21 GPRESSURE: 43328000 -119.644 162.785 -117.246 -133.607 540.262 -66.7537 -40.7337 -204.148 195.656 PRESSAVG: 43328000 -57.3099 -55.2093 -21.7368 -55.2093 23.6004 -22.6111 -21.7368 -22.6111 -14.7347 GPRESSAVG: 43328000 -56.5438 -55.3035 -20.3207 -55.7335 25.1419 -21.8468 -24.5177 -23.6998 -15.6037 TIMING: 43328000 CPU: 43040.8, 0.00924326/step Wall: 43040.8, 0.00924326/step, 17.1308 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43328000 1893.2430 10510.8119 6951.9203 74.8997 -81655.9967 709.5453 0.0000 0.0000 24474.5265 -37041.0501 311.0255 -61515.5765 -36860.2069 310.3225 202.4560 205.4247 349731.2082 -16.1481 -15.6685 PRESSURE: 43328500 263.4 22.272 -371.191 22.272 504.156 -217.539 -371.191 -217.539 595.472 GPRESSURE: 43328500 290.735 87.3434 -364.419 -52.6835 522.556 -190.661 -291.263 -376.421 587.472 PRESSAVG: 43328500 -54.7993 -43.9479 36.6349 -43.9479 105.805 23.6284 36.6349 23.6284 20.5487 GPRESSAVG: 43328500 -54.4171 -45.5623 35.068 -44.5049 105.386 24.0516 39.8419 23.8815 20.1035 TIMING: 43328500 CPU: 43045.5, 0.00930714/step Wall: 43045.5, 0.00930714/step, 17.2479 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43328500 1869.7640 10341.8019 6953.4835 86.7328 -81356.8121 675.7736 0.0000 0.0000 24435.9593 -36993.2971 310.5354 -61429.2563 -36808.2451 310.8668 454.3429 466.9211 350953.1742 23.8516 23.6906 LDB: ============= START OF LOAD BALANCING ============== 43051.6 LDB: ============== END OF LOAD BALANCING =============== 43051.6 LDB: =============== DONE WITH MIGRATION ================ 43051.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43052 LDB: Largest compute 3084 load 0.042086 is 12.7% of average load 0.330304 LDB: Average compute 0.011233 is 3.4% of average load 0.330304 LDB: TIME 43052 LOAD: AVG 0.330304 MAX 0.358607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43052 LOAD: AVG 0.330304 MAX 0.358607 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43052 LOAD: AVG 0.330304 MAX 0.347579 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43052 LDB: =============== DONE WITH MIGRATION ================ 43052 Info: useSync: 1 useProxySync: 0 PRESSURE: 43329000 118.119 -340.622 -102.095 -340.622 268.049 -77.2544 -102.095 -77.2544 45.3889 GPRESSURE: 43329000 156.723 -286.484 -18.3511 -469.425 314.029 -9.90306 -81.9095 -142.347 35.6442 PRESSAVG: 43329000 -28.1758 -19.2047 -7.20699 -19.2047 31.1343 -24.0663 -7.20699 -24.0663 -2.30938 GPRESSAVG: 43329000 -29.1503 -18.3836 -5.6176 -20.2299 31.7419 -24.5614 -9.03817 -24.2739 -2.34913 TIMING: 43329000 CPU: 43050.1, 0.00930466/step Wall: 43050.1, 0.00930466/step, 17.242 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43329000 1903.5225 10410.3220 6922.4917 89.8604 -81446.1781 578.8084 0.0000 0.0000 24676.4777 -36864.6954 313.5919 -61541.1731 -36677.5249 310.7972 143.8524 168.7987 350351.7421 0.2164 0.0808 PRESSURE: 43329500 -94.548 -55.2413 249.731 -55.2413 -47.8524 296.447 249.731 296.447 -615.356 GPRESSURE: 43329500 -67.1244 -130.578 215.788 140.256 40.8839 401.998 222.056 272.699 -635.511 PRESSAVG: 43329500 -21.8273 -30.3975 9.01215 -30.3975 34.3029 46.9119 9.01215 46.9119 -11.2821 GPRESSAVG: 43329500 -20.8035 -30.9777 7.59555 -28.698 32.8869 46.7588 8.1286 46.901 -10.7604 TIMING: 43329500 CPU: 43054.7, 0.00924715/step Wall: 43054.7, 0.00924715/step, 17.1342 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43329500 1918.2278 10475.3973 6926.0686 95.8270 -81529.3937 661.0846 0.0000 0.0000 24533.2635 -36919.5249 311.7719 -61452.7884 -36745.8204 311.3971 -252.5853 -220.5837 349037.3131 0.3979 0.4410 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 453.24 127.086 -254.403 127.086 215.711 71.4621 -254.403 71.4621 336.221 GPRESSURE: 43330000 555.171 110.378 -349.177 55.2636 317.531 123.204 -157.796 32.2209 220.306 PRESSAVG: 43330000 -10.3853 -19.502 7.43643 -19.502 24.4674 -35.9324 7.43643 -35.9324 2.53527 GPRESSAVG: 43330000 -8.47167 -18.1758 7.31519 -19.5359 23.9516 -37.0171 9.17666 -37.0064 2.91369 TIMING: 43330000 CPU: 43059.4, 0.00933379/step Wall: 43059.4, 0.0093338/step, 17.2934 hours remaining, 3901.652344 MB of memory 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 1918.2763 10288.0503 6957.4528 97.8561 -81442.6928 672.3101 0.0000 0.0000 24449.3053 -37059.4420 310.7050 -61508.7472 -36869.3096 311.3190 335.0575 364.3364 348934.6542 5.5391 6.1312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43330000 PRESSURE: 43330500 -443.432 38.9403 -58.063 38.9403 128.654 64.876 -58.063 64.876 846.454 GPRESSURE: 43330500 -375.552 -177.407 -41.1045 -76.3263 147.954 50.7282 -215.312 -95.3562 865.314 PRESSAVG: 43330500 -15.1891 2.37929 -2.65094 2.37929 12.7442 -49.1235 -2.65094 -49.1235 -20.2136 GPRESSAVG: 43330500 -17.4314 2.34712 -3.02841 2.58393 13.3898 -47.9603 -5.26058 -50.5833 -19.5666 TIMING: 43330500 CPU: 43064, 0.00923982/step Wall: 43064, 0.00923982/step, 17.1181 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43330500 1900.6506 10506.0952 6886.9395 93.3501 -81382.7856 697.6857 0.0000 0.0000 24486.9753 -36811.0892 311.1837 -61298.0645 -36635.6268 310.8711 177.2254 212.5719 349463.6079 -7.5528 -7.8694 LDB: ============= START OF LOAD BALANCING ============== 43066.5 LDB: ============== END OF LOAD BALANCING =============== 43066.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43066.5 LDB: ============= START OF LOAD BALANCING ============== 43066.9 LDB: Largest compute 3084 load 0.045106 is 13.7% of average load 0.330064 LDB: Average compute 0.011243 is 3.4% of average load 0.330064 LDB: TIME 43066.9 LOAD: AVG 0.330064 MAX 0.351534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43066.9 LOAD: AVG 0.330064 MAX 0.351534 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43066.9 LOAD: AVG 0.330064 MAX 0.347776 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43066.9 LDB: =============== DONE WITH MIGRATION ================ 43066.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43331000 146.112 -377.705 -12.4769 -377.705 130.525 -220.042 -12.4769 -220.042 58.8837 GPRESSURE: 43331000 234.907 -357.582 -97.977 -410.622 140.692 -297.667 233.69 -218.074 -30.2534 PRESSAVG: 43331000 42.4118 -44.3595 -91.9925 -44.3595 -15.1923 -38.5599 -91.9925 -38.5599 1.85175 GPRESSAVG: 43331000 41.7998 -42.9322 -90.3167 -43.8281 -15.5894 -35.7712 -90.8358 -37.57 1.07311 TIMING: 43331000 CPU: 43068.7, 0.00931126/step Wall: 43068.7, 0.00931126/step, 17.2491 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43331000 1882.4144 10469.6780 6975.4460 94.9123 -81431.0668 661.5483 0.0000 0.0000 24623.5148 -36723.5530 312.9188 -61347.0678 -36544.1977 311.0490 111.8402 115.1152 351177.8707 9.6904 9.0945 PRESSURE: 43331500 219.104 -270.646 80.3748 -270.646 70.4226 124.069 80.3748 124.069 470.493 GPRESSURE: 43331500 255.778 -402.701 149.405 -113.906 160.061 -20.3726 189.009 146.793 433.04 PRESSAVG: 43331500 66.1917 -26.7338 3.06758 -26.7338 -69.6034 23.4259 3.06758 23.4259 -18.7661 GPRESSAVG: 43331500 66.4516 -25.9387 1.62643 -26.7579 -69.4628 22.9455 5.99651 23.126 -19.4855 TIMING: 43331500 CPU: 43073.3, 0.00922392/step Wall: 43073.3, 0.00922392/step, 17.086 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43331500 1907.3879 10335.3325 6872.0357 103.6720 -81414.5175 785.6461 0.0000 0.0000 24503.7683 -36906.6750 311.3971 -61410.4433 -36720.1840 310.9558 253.3397 282.9599 350738.9307 -7.3926 -7.4989 PRESSURE: 43332000 -20.1966 -91.8381 -227.944 -91.8381 29.3225 404.312 -227.944 404.312 429.905 GPRESSURE: 43332000 12.793 -262.259 -157.927 5.48913 -13.8301 128.624 -94.9278 265.552 496.691 PRESSAVG: 43332000 30.6478 -101.145 72.8784 -101.145 32.2585 -45.1015 72.8784 -45.1015 26.7994 GPRESSAVG: 43332000 31.1907 -102.041 71.6741 -102.211 31.9067 -46.3789 72.9441 -46.298 27.1945 TIMING: 43332000 CPU: 43077.9, 0.00926438/step Wall: 43077.9, 0.00926438/step, 17.1597 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43332000 1895.6219 10447.6162 6902.3707 100.9625 -80983.4802 578.5081 0.0000 0.0000 24415.1870 -36643.2139 310.2714 -61058.4009 -36466.5425 311.6740 146.3438 165.2179 351452.3338 29.9019 30.0973 LDB: ============= START OF LOAD BALANCING ============== 43081.3 LDB: ============== END OF LOAD BALANCING =============== 43081.3 LDB: =============== DONE WITH MIGRATION ================ 43081.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43081.7 LDB: Largest compute 3083 load 0.042573 is 13.0% of average load 0.328647 LDB: Average compute 0.011194 is 3.4% of average load 0.328647 LDB: TIME 43081.7 LOAD: AVG 0.328647 MAX 0.357251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43081.7 LOAD: AVG 0.328647 MAX 0.357251 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43081.7 LOAD: AVG 0.328647 MAX 0.346213 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43081.7 LDB: =============== DONE WITH MIGRATION ================ 43081.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43332500 -16.9893 65.2829 155.188 65.2829 -136.733 -191.372 155.188 -191.372 245.394 GPRESSURE: 43332500 -35.2187 -170.855 121.221 42.8498 -16.6592 -131.661 82.6848 -109.823 189.053 PRESSAVG: 43332500 -13.1195 -48.988 -9.73612 -48.988 4.67139 -7.68292 -9.73612 -7.68292 26.5333 GPRESSAVG: 43332500 -13.4224 -47.9778 -10.8403 -49.6746 4.07775 -7.13407 -10.2235 -8.64785 27.373 TIMING: 43332500 CPU: 43082.6, 0.00927376/step Wall: 43082.6, 0.00927376/step, 17.1758 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43332500 1968.5593 10444.1747 6885.4378 102.2001 -81108.4405 609.6669 0.0000 0.0000 24275.0641 -36823.3377 308.4907 -61098.4018 -36644.1055 311.3657 30.5572 45.7250 351185.8350 6.0284 6.0094 PRESSURE: 43333000 36.9589 76.5954 387.145 76.5954 -104.364 393.214 387.145 393.214 -265.344 GPRESSURE: 43333000 -9.07231 68.7396 291.401 89.8199 -74.8072 165.495 402.63 356.189 -232.756 PRESSAVG: 43333000 -17.26 -31.8454 12.4981 -31.8454 21.31 -46.4337 12.4981 -46.4337 -14.4132 GPRESSAVG: 43333000 -17.415 -31.4238 13.2472 -31.8427 20.7245 -47.7884 10.7015 -46.4999 -12.9522 TIMING: 43333000 CPU: 43087.2, 0.00931441/step Wall: 43087.2, 0.00931441/step, 17.2498 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43333000 1970.8254 10391.3989 6904.0987 91.0969 -81453.8963 644.9686 0.0000 0.0000 24317.8466 -37133.6613 309.0344 -61451.5078 -36948.5212 310.7055 -110.9162 -105.5451 351638.0811 -3.4544 -3.2143 PRESSURE: 43333500 95.248 32.3187 -278.478 32.3187 -605.798 -268.373 -278.478 -268.373 -168.093 GPRESSURE: 43333500 -19.4998 160.986 -207.094 -20.4778 -476.66 -204.945 -303.353 -181.331 -141.032 PRESSAVG: 43333500 -8.25649 -60.4964 -32.4709 -60.4964 3.53184 -0.468672 -32.4709 -0.468672 -6.64302 GPRESSAVG: 43333500 -7.85274 -59.5452 -31.8144 -62.7245 5.34138 0.203664 -30.7647 0.782427 -7.94422 TIMING: 43333500 CPU: 43091.9, 0.00931935/step Wall: 43091.9, 0.00931935/step, 17.2576 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43333500 1907.3740 10536.1922 6855.0901 98.2979 -81551.3385 819.8996 0.0000 0.0000 24327.8349 -37006.6500 309.1613 -61334.4848 -36836.5624 310.5673 -226.2145 -212.3971 351182.1467 -3.7892 -3.4852 LDB: ============= START OF LOAD BALANCING ============== 43096.2 LDB: ============== END OF LOAD BALANCING =============== 43096.2 LDB: =============== DONE WITH MIGRATION ================ 43096.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43096.6 LDB: Largest compute 666 load 0.041605 is 12.7% of average load 0.327457 LDB: Average compute 0.011191 is 3.4% of average load 0.327457 LDB: TIME 43096.6 LOAD: AVG 0.327457 MAX 0.353452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43096.6 LOAD: AVG 0.327457 MAX 0.353452 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43096.6 LOAD: AVG 0.327457 MAX 0.343618 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43096.6 LDB: =============== DONE WITH MIGRATION ================ 43096.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43334000 -102.52 87.9905 -52.7593 87.9905 27.9058 -301.291 -52.7593 -301.291 418.93 GPRESSURE: 43334000 -137.565 79.3832 -53.0674 5.56473 122.447 -199.45 119.279 -190.703 399.257 PRESSAVG: 43334000 -26.7471 -48.7444 -38.7349 -48.7444 -15.6894 6.187 -38.7349 6.187 -21.9494 GPRESSAVG: 43334000 -27.9076 -48.9135 -38.3885 -48.3416 -14.478 5.49903 -38.2126 3.61648 -20.2911 TIMING: 43334000 CPU: 43096.5, 0.00924815/step Wall: 43096.5, 0.00924815/step, 17.1245 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43334000 1821.5701 10492.0870 6912.4974 93.7568 -81336.9100 711.8163 0.0000 0.0000 24361.7838 -36943.3985 309.5927 -61305.1823 -36760.3516 310.6442 114.7720 128.0459 352660.7980 -21.4620 -20.8922 PRESSURE: 43334500 38.7916 194.92 205.771 194.92 -398.48 -107.392 205.771 -107.392 525.338 GPRESSURE: 43334500 -38.3375 188.566 203.942 227.249 -150.105 -25.565 314.555 -246.642 371.484 PRESSAVG: 43334500 -28.2417 -40.1534 -10.2808 -40.1534 21.4984 39.8198 -10.2808 39.8198 5.67991 GPRESSAVG: 43334500 -28.0062 -37.7781 -11.1622 -41.2273 22.3226 40.4846 -10.6133 40.3812 5.98902 TIMING: 43334500 CPU: 43101.1, 0.00924109/step Wall: 43101.1, 0.00924109/step, 17.1101 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43334500 1954.0690 10374.0472 6949.7386 102.3487 -81374.2628 584.6701 0.0000 0.0000 24274.7275 -37134.6616 308.4864 -61409.3891 -36954.7833 310.3642 55.2166 61.0138 351008.2186 -0.3545 0.1018 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 -416.739 66.3748 -193.053 66.3748 -494.171 -39.2702 -193.053 -39.2702 3.28647 GPRESSURE: 43335000 -380.946 249.234 -301.905 85.5058 -331.964 -106.192 -111.955 -162.035 -97.6983 PRESSAVG: 43335000 -11.6784 -25.3658 -30.8221 -25.3658 20.4092 -21.7605 -30.8221 -21.7605 -25.8411 GPRESSAVG: 43335000 -10.8201 -26.6141 -31.4006 -22.876 19.5996 -22.0443 -31.6341 -19.879 -25.8031 TIMING: 43335000 CPU: 43105.8, 0.00928363/step Wall: 43105.8, 0.00928363/step, 17.1876 hours remaining, 3901.652344 MB of memory 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 1939.6043 10463.8445 6933.2903 95.5631 -81482.2615 556.3692 0.0000 0.0000 24458.2583 -37035.3319 310.8187 -61493.5902 -36857.5229 310.0016 -302.5412 -270.2026 351223.6288 -5.7034 -5.6745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43335000 LDB: ============= START OF LOAD BALANCING ============== 43111 LDB: ============== END OF LOAD BALANCING =============== 43111 LDB: =============== DONE WITH MIGRATION ================ 43111 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43111.4 LDB: Largest compute 3084 load 0.042161 is 12.8% of average load 0.328835 LDB: Average compute 0.011185 is 3.4% of average load 0.328835 LDB: TIME 43111.4 LOAD: AVG 0.328835 MAX 0.355962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43111.4 LOAD: AVG 0.328835 MAX 0.355962 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43111.4 LOAD: AVG 0.328835 MAX 0.346621 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43111.4 LDB: =============== DONE WITH MIGRATION ================ 43111.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43335500 59.5879 -214.868 -191.415 -214.868 -59.1062 94.0116 -191.415 94.0116 6.68168 GPRESSURE: 43335500 97.5423 -57.2422 -229.611 -275.603 -91.4808 -49.963 -122.394 114.977 83.6384 PRESSAVG: 43335500 -92.772 0.477611 -50.2884 0.477611 13.2919 -19.1801 -50.2884 -19.1801 -28.0357 GPRESSAVG: 43335500 -93.7042 0.430242 -49.2709 -0.883424 13.3431 -17.9812 -51.9773 -18.0175 -26.999 TIMING: 43335500 CPU: 43110.4, 0.00931564/step Wall: 43110.4, 0.00931564/step, 17.2456 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43335500 1859.1067 10548.9214 6891.7047 80.1649 -81472.2491 595.4637 0.0000 0.0000 24498.5044 -36998.3832 311.3302 -61496.8876 -36827.6348 310.6375 2.3878 29.9000 349564.1118 -35.8386 -35.7867 PRESSURE: 43336000 -243.846 6.2771 -32.2844 6.2771 -21.5499 -44.3129 -32.2844 -44.3129 664.978 GPRESSURE: 43336000 -157.573 26.1486 -88.576 -144.748 52.9023 -280.184 -41.1871 40.2081 472.498 PRESSAVG: 43336000 -6.70973 -98.5537 5.97961 -98.5537 23.4799 -17.3031 5.97961 -17.3031 10.3811 GPRESSAVG: 43336000 -7.79074 -99.0179 6.60274 -98.9932 21.6087 -16.3964 6.22145 -15.4444 9.41953 TIMING: 43336000 CPU: 43115.1, 0.00932993/step Wall: 43115.1, 0.00932993/step, 17.2707 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43336000 1859.1422 10399.6778 6903.1679 88.0016 -81472.0120 613.6152 0.0000 0.0000 24318.6922 -37289.7152 309.0451 -61608.4073 -37106.6395 309.9956 133.1943 122.6091 350318.0210 9.0504 7.7458 PRESSURE: 43336500 -182.776 -279.453 398.335 -279.453 170.709 221.599 398.335 221.599 -404.144 GPRESSURE: 43336500 -72.7866 -356.512 475.652 -223.541 139.723 243.413 309.453 376.739 -414.63 PRESSAVG: 43336500 20.8183 -52.607 58.8677 -52.607 17.7695 13.788 58.8677 13.788 -3.83046 GPRESSAVG: 43336500 20.3458 -51.9585 59.2492 -53.7562 17.1374 11.7824 59.4085 14.6174 -2.34603 TIMING: 43336500 CPU: 43119.7, 0.00927575/step Wall: 43119.7, 0.00927575/step, 17.1691 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43336500 1873.7498 10382.7862 6960.8368 97.0894 -81908.1209 968.7326 0.0000 0.0000 24110.2007 -37514.7254 306.3956 -61624.9261 -37342.7617 308.2141 -138.7369 -115.8978 349243.8858 11.5858 11.7124 LDB: ============= START OF LOAD BALANCING ============== 43125.9 LDB: ============== END OF LOAD BALANCING =============== 43125.9 LDB: =============== DONE WITH MIGRATION ================ 43125.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43126.3 LDB: Largest compute 1272 load 0.042600 is 12.9% of average load 0.329623 LDB: Average compute 0.011233 is 3.4% of average load 0.329623 LDB: TIME 43126.3 LOAD: AVG 0.329623 MAX 0.362415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43126.3 LOAD: AVG 0.329623 MAX 0.362415 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43126.3 LOAD: AVG 0.329623 MAX 0.347473 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43126.3 LDB: =============== DONE WITH MIGRATION ================ 43126.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43337000 -97.8586 -238.077 13.6775 -238.077 -128.568 51.6349 13.6775 51.6349 -45.0628 GPRESSURE: 43337000 61.3857 -104.875 89.4105 -157.482 -173.161 49.5361 -19.2826 57.1977 -109.944 PRESSAVG: 43337000 66.2235 16.5382 22.0281 16.5382 -64.8222 -67.5241 22.0281 -67.5241 21.9352 GPRESSAVG: 43337000 65.8401 15.2545 21.0905 16.4103 -65.0026 -65.5743 22.9011 -68.1586 22.1209 TIMING: 43337000 CPU: 43124.4, 0.00929606/step Wall: 43124.4, 0.00929606/step, 17.2055 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43337000 1910.9248 10478.0469 6945.5359 99.5529 -81736.8007 829.4742 0.0000 0.0000 24339.3888 -37133.8773 309.3081 -61473.2661 -36959.5478 310.3885 -90.4964 -73.9067 349741.1446 7.7788 7.6528 PRESSURE: 43337500 -54.6532 62.451 63.5794 62.451 -60.7019 48.2671 63.5794 48.2671 287.021 GPRESSURE: 43337500 71.8573 -57.4957 -54.4551 -138.757 -37.3089 -1.33987 95.4853 -7.87672 204.945 PRESSAVG: 43337500 -32.4935 -14.9141 -42.769 -14.9141 40.9383 -51.3857 -42.769 -51.3857 6.40358 GPRESSAVG: 43337500 -30.4668 -14.4225 -41.9917 -16.7633 39.3888 -51.6536 -42.4579 -52.4529 4.95875 TIMING: 43337500 CPU: 43129, 0.0092652/step Wall: 43129, 0.0092652/step, 17.147 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43337500 1970.4322 10477.7684 6931.5213 95.1186 -81833.4274 836.0540 0.0000 0.0000 24597.0825 -36925.4504 312.5829 -61522.5330 -36742.9670 310.6211 57.2219 79.8310 349745.9568 4.9494 4.6269 PRESSURE: 43338000 -222.39 43.288 64.1856 43.288 531.802 407.902 64.1856 407.902 675.575 GPRESSURE: 43338000 -20.5139 61.0561 -141.414 97.7665 504.202 417.112 86.1139 283.074 561.374 PRESSAVG: 43338000 -8.01356 -34.1888 -21.5804 -34.1888 3.65358 66.7726 -21.5804 66.7726 -2.89045 GPRESSAVG: 43338000 -7.73598 -34.2636 -19.5431 -34.807 5.19032 67.1057 -22.1237 68.0452 -3.81521 TIMING: 43338000 CPU: 43133.6, 0.00929039/step Wall: 43133.6, 0.00929039/step, 17.1924 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43338000 1936.7448 10428.6368 6900.4124 87.6782 -81544.5715 680.1130 0.0000 0.0000 24398.1707 -37112.8157 310.0551 -61510.9864 -36934.5567 310.4481 328.3291 348.3541 349171.3990 -2.4168 -2.1203 PRESSURE: 43338500 -607.354 -289.67 -251.585 -289.67 -132.972 -259.266 -251.585 -259.266 29.1713 GPRESSURE: 43338500 -574.92 -252.412 -210.953 -68.5434 -163.255 -237.205 57.9699 -432.159 137.788 PRESSAVG: 43338500 -60.4174 -34.9284 13.3959 -34.9284 25.1625 29.7344 13.3959 29.7344 5.00982 GPRESSAVG: 43338500 -59.0938 -36.3691 13.6765 -33.394 23.3166 29.8162 14.9416 30.07 2.90252 TIMING: 43338500 CPU: 43138.3, 0.00930984/step Wall: 43138.3, 0.00930983/step, 17.2271 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43338500 1932.0424 10356.2407 6930.1785 84.8416 -81637.5179 562.2100 0.0000 0.0000 24398.8377 -37373.1670 310.0636 -61772.0047 -37192.3594 309.4557 -237.0514 -200.1287 350015.8935 -10.0817 -10.9582 LDB: ============= START OF LOAD BALANCING ============== 43140.8 LDB: ============== END OF LOAD BALANCING =============== 43140.8 LDB: =============== DONE WITH MIGRATION ================ 43140.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43141.1 LDB: Largest compute 1184 load 0.042402 is 12.9% of average load 0.329670 LDB: Average compute 0.011222 is 3.4% of average load 0.329670 LDB: TIME 43141.1 LOAD: AVG 0.32967 MAX 0.357917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43141.1 LOAD: AVG 0.32967 MAX 0.357917 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43141.1 LOAD: AVG 0.32967 MAX 0.347116 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43141.1 LDB: =============== DONE WITH MIGRATION ================ 43141.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43339000 -406.622 212.68 144.141 212.68 -138.064 -254.082 144.141 -254.082 145.051 GPRESSURE: 43339000 -387.072 220.61 234.077 79.691 -191.443 -254.598 159.344 -47.4304 216.704 PRESSAVG: 43339000 -68.3595 19.2932 26.6253 19.2932 66.5133 14.5429 26.6253 14.5429 2.52559 GPRESSAVG: 43339000 -70.108 20.0179 26.091 19.5704 66.7072 14.2528 25.8404 13.4656 3.55167 TIMING: 43339000 CPU: 43143, 0.00932579/step Wall: 43143, 0.00932579/step, 17.2553 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43339000 1972.0430 10483.3839 6911.6230 105.7564 -81235.4986 453.0272 0.0000 0.0000 24553.7023 -36755.9628 312.0316 -61309.6651 -36576.3589 310.1129 -133.2116 -120.6034 351046.9760 0.2264 0.0503 PRESSURE: 43339500 -380.01 52.2309 -213.569 52.2309 -181.235 -458.778 -213.569 -458.778 -43.4533 GPRESSURE: 43339500 -366.801 13.996 -174.809 145.877 -133.388 -329.377 -127.773 -208.497 -47.2824 PRESSAVG: 43339500 -27.3713 5.19854 42.1491 5.19854 62.981 -8.85751 42.1491 -8.85751 -17.0053 GPRESSAVG: 43339500 -27.0027 4.02596 41.8373 6.36276 62.2895 -8.77012 42.7352 -5.74278 -17.4258 TIMING: 43339500 CPU: 43147.6, 0.00931729/step Wall: 43147.6, 0.00931728/step, 17.2383 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43339500 1978.1874 10457.3798 6943.2245 89.6496 -81276.1984 682.9415 0.0000 0.0000 24395.7853 -36729.0302 310.0248 -61124.8156 -36551.9403 310.7031 -201.5660 -182.4904 351105.6336 6.2015 5.9537 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 -346.092 173.757 114.296 173.757 61.4797 280.071 114.296 280.071 85.4784 GPRESSURE: 43340000 -411.965 136.992 90.4185 207.447 111.487 236.09 -82.1149 462.739 160.684 PRESSAVG: 43340000 -26.4678 -26.4708 -22.9881 -26.4708 24.6127 -24.6483 -22.9881 -24.6483 20.4268 GPRESSAVG: 43340000 -25.8578 -25.9326 -23.3065 -23.7802 25.5205 -24.3696 -23.1672 -21.2035 20.6246 TIMING: 43340000 CPU: 43152.3, 0.0093164/step Wall: 43152.3, 0.0093164/step, 17.2353 hours remaining, 3901.652344 MB of memory 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 1918.0365 10484.4283 6944.1490 92.2289 -81442.4980 703.1858 0.0000 0.0000 24363.6528 -36936.8166 309.6165 -61300.4693 -36761.2816 311.0985 -66.3779 -46.5980 351323.6374 6.1906 6.7625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43340000 LDB: ============= START OF LOAD BALANCING ============== 43155.7 LDB: ============== END OF LOAD BALANCING =============== 43155.7 LDB: =============== DONE WITH MIGRATION ================ 43155.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43156 LDB: Largest compute 666 load 0.042306 is 12.8% of average load 0.329690 LDB: Average compute 0.011202 is 3.4% of average load 0.329690 LDB: TIME 43156 LOAD: AVG 0.32969 MAX 0.355265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43156 LOAD: AVG 0.32969 MAX 0.355265 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43156 LOAD: AVG 0.32969 MAX 0.347578 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43156.1 LDB: =============== DONE WITH MIGRATION ================ 43156.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43340500 11.1547 -89.5116 127.179 -89.5116 -162.987 13.3166 127.179 13.3166 -646.142 GPRESSURE: 43340500 48.4797 -29.8582 98.2826 -57.4495 -166.873 65.6708 115.48 192.064 -598.709 PRESSAVG: 43340500 -83.0897 61.3322 4.4756 61.3322 69.1423 13.6659 4.4756 13.6659 18.6335 GPRESSAVG: 43340500 -84.0002 61.3319 3.84883 60.708 69.3423 15.341 2.43754 12.1182 18.3662 TIMING: 43340500 CPU: 43156.9, 0.00924889/step Wall: 43156.9, 0.00924889/step, 17.1092 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43340500 1916.6021 10524.7676 6926.8739 89.8610 -81387.1349 733.4458 0.0000 0.0000 24536.1837 -36659.4007 311.8090 -61195.5844 -36487.0144 311.3387 -265.9913 -239.0341 351534.2490 1.5620 1.2361 PRESSURE: 43341000 -431.612 88.8711 -48.5519 88.8711 -176.1 -131.552 -48.5519 -131.552 -54.0526 GPRESSURE: 43341000 -436.826 -10.9858 -61.6506 -13.0239 -136.34 -140.383 -76.7533 62.6468 -3.8905 PRESSAVG: 43341000 -94.8117 -54.0886 -1.41348 -54.0886 53.2814 6.91456 -1.41348 6.91456 4.46689 GPRESSAVG: 43341000 -95.2167 -54.5231 0.458499 -53.855 53.6415 7.52671 -1.12679 5.83488 5.41122 TIMING: 43341000 CPU: 43161.5, 0.00928525/step Wall: 43161.5, 0.00928525/step, 17.1751 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43341000 1974.6623 10533.2018 6918.9924 85.7401 -81194.2011 528.7853 0.0000 0.0000 24562.2743 -36590.5449 312.1406 -61152.8192 -36408.0529 311.7755 -220.5880 -192.3521 351252.9144 -12.3545 -12.0546 PRESSURE: 43341500 -454.041 288.019 190.987 288.019 -477.397 335.734 190.987 335.734 -872.183 GPRESSURE: 43341500 -305.667 223.952 203.471 271.718 -600.391 478.046 20.6758 343.13 -805.127 PRESSAVG: 43341500 -44.5247 -21.6366 -24.4604 -21.6366 73.9119 0.0879289 -24.4604 0.0879289 -4.56678 GPRESSAVG: 43341500 -42.9347 -21.6111 -23.1656 -20.5553 72.158 0.53123 -26.1933 -1.60878 -4.92693 TIMING: 43341500 CPU: 43166.2, 0.00928087/step Wall: 43166.2, 0.00928087/step, 17.1657 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43341500 1921.8729 10473.0279 6927.4880 91.6379 -81184.9979 458.3142 0.0000 0.0000 24608.5554 -36704.1016 312.7287 -61312.6570 -36525.1661 312.0925 -601.2072 -570.3949 351898.5235 8.2735 8.0988 LDB: ============= START OF LOAD BALANCING ============== 43170.5 LDB: ============== END OF LOAD BALANCING =============== 43170.5 LDB: =============== DONE WITH MIGRATION ================ 43170.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43170.9 LDB: Largest compute 3084 load 0.043029 is 13.1% of average load 0.328405 LDB: Average compute 0.011201 is 3.4% of average load 0.328405 LDB: TIME 43170.9 LOAD: AVG 0.328405 MAX 0.351916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43170.9 LOAD: AVG 0.328405 MAX 0.351916 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43170.9 LOAD: AVG 0.328405 MAX 0.34604 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43170.9 LDB: =============== DONE WITH MIGRATION ================ 43170.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43342000 -233.979 187.55 169.042 187.55 -527.648 234.27 169.042 234.27 -93.1594 GPRESSURE: 43342000 -288.765 225.458 247.467 290.194 -332.566 315.345 90.3756 91.3769 -108.85 PRESSAVG: 43342000 15.5348 -27.7598 17.9908 -27.7598 -19.97 -10.8662 17.9908 -10.8662 -9.78911 GPRESSAVG: 43342000 14.6536 -28.6074 20.1745 -25.7688 -18.5521 -12.3246 20.1972 -11.894 -11.2229 TIMING: 43342000 CPU: 43170.8, 0.00927911/step Wall: 43170.8, 0.0092791/step, 17.1612 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43342000 1886.2753 10388.6521 6926.0318 95.9216 -81400.8421 710.8609 0.0000 0.0000 24446.4712 -36946.6291 310.6689 -61393.1004 -36763.5572 311.7778 -284.9287 -243.3935 351660.2932 -4.7414 -5.0404 PRESSURE: 43342500 -4.33901 326.127 -81.3768 326.127 102.475 -188.887 -81.3768 -188.887 -138.618 GPRESSURE: 43342500 0.174729 321.024 6.50207 179.32 17.3825 -206.038 -74.6641 -173.553 18.5572 PRESSAVG: 43342500 -53.4723 -23.2511 40.0265 -23.2511 81.9949 -0.812091 40.0265 -0.812091 7.62596 GPRESSAVG: 43342500 -54.2787 -20.7081 40.2279 -23.6975 81.2915 0.320217 39.8401 -2.03335 8.72801 TIMING: 43342500 CPU: 43175.5, 0.00927501/step Wall: 43175.5, 0.00927501/step, 17.1523 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43342500 1946.8005 10502.4970 6899.3427 91.8593 -81532.0749 828.9346 0.0000 0.0000 24340.0104 -36922.6304 309.3160 -61262.6408 -36747.2715 310.9547 -13.4940 12.0382 350199.8086 12.0495 11.9136 PRESSURE: 43343000 103.629 120.051 155.779 120.051 -310.257 -271.842 155.779 -271.842 179.13 GPRESSURE: 43343000 96.3571 291.639 309.916 256.952 -424.372 -221.584 82.7099 -44.8703 355.235 PRESSAVG: 43343000 34.4856 -32.8558 24.258 -32.8558 -25.5416 20.3959 24.258 20.3959 -8.48339 GPRESSAVG: 43343000 35.3186 -34.9107 24.2976 -33.0061 -25.9865 19.663 23.5741 21.8315 -7.8907 TIMING: 43343000 CPU: 43180.1, 0.00922682/step Wall: 43180.1, 0.00922682/step, 17.0619 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43343000 1921.0581 10408.3670 6923.9690 86.1954 -81398.7027 717.3284 0.0000 0.0000 24486.1247 -36855.6601 311.1729 -61341.7848 -36679.1387 311.3303 -9.1657 9.0734 351250.5231 0.1535 0.4805 LDB: ============= START OF LOAD BALANCING ============== 43185.3 LDB: ============== END OF LOAD BALANCING =============== 43185.3 LDB: =============== DONE WITH MIGRATION ================ 43185.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43185.7 LDB: Largest compute 1184 load 0.041379 is 12.6% of average load 0.328747 LDB: Average compute 0.011182 is 3.4% of average load 0.328747 LDB: TIME 43185.7 LOAD: AVG 0.328747 MAX 0.352193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43185.7 LOAD: AVG 0.328747 MAX 0.352193 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43185.7 LOAD: AVG 0.328747 MAX 0.346277 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43185.7 LDB: =============== DONE WITH MIGRATION ================ 43185.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43343500 -421.565 75.3958 -266.339 75.3958 -86.837 -87.74 -266.339 -87.74 62.9704 GPRESSURE: 43343500 -349.525 -19.3397 -279.092 51.8169 28.1117 -24.6115 -203.146 -76.2612 -34.2704 PRESSAVG: 43343500 -25.8862 -4.14786 18.1856 -4.14786 -23.8345 -51.9932 18.1856 -51.9932 13.809 GPRESSAVG: 43343500 -26.2893 -4.75891 18.602 -4.49403 -22.5735 -51.1669 19.1495 -51.2237 13.8137 TIMING: 43343500 CPU: 43184.7, 0.0093093/step Wall: 43184.7, 0.0093093/step, 17.2131 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43343500 1918.6768 10602.3178 6862.7851 87.9271 -81235.0728 585.2999 0.0000 0.0000 24362.9787 -36815.0873 309.6079 -61178.0660 -36632.5359 311.0150 -148.4774 -118.5613 350645.4912 -11.9706 -11.6830 PRESSURE: 43344000 385.658 -236.65 -0.121986 -236.65 120.891 72.4696 -0.121986 72.4696 420.853 GPRESSURE: 43344000 436.582 -231.026 28.529 -131.552 141.027 175.265 150.608 81.6446 357.105 PRESSAVG: 43344000 -30.0457 -23.9856 7.04822 -23.9856 102.706 -7.63323 7.04822 -7.63323 13.1331 GPRESSAVG: 43344000 -31.0945 -22.5523 6.1039 -22.9682 103.469 -6.799 7.84769 -8.91665 13.3899 TIMING: 43344000 CPU: 43189.4, 0.00928081/step Wall: 43189.4, 0.00928081/step, 17.1592 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43344000 1914.3730 10387.2884 6951.6687 95.0894 -81137.7097 467.1107 0.0000 0.0000 24301.7748 -37020.4048 308.8301 -61322.1796 -36840.6385 310.8824 309.1340 311.5710 349975.4596 28.5979 28.5882 PRESSURE: 43344500 204.537 404.337 -292.82 404.337 -607.83 56.5367 -292.82 56.5367 -524.317 GPRESSURE: 43344500 58.4623 262.363 -401.278 289.004 -468.701 38.4377 -267.564 -47.7193 -461.081 PRESSAVG: 43344500 -44.8929 23.6098 10.2248 23.6098 31.3292 -21.7658 10.2248 -21.7658 -39.1725 GPRESSAVG: 43344500 -42.836 25.334 11.606 23.7958 30.2114 -22.8773 7.25879 -19.5524 -39.9786 TIMING: 43344500 CPU: 43194, 0.00931433/step Wall: 43194, 0.00931433/step, 17.2199 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43344500 1935.5723 10239.8472 6914.0636 94.8291 -81385.1898 601.1182 0.0000 0.0000 24206.9067 -37392.8527 307.6245 -61599.7595 -37218.7724 309.1846 -309.2036 -290.4397 349226.7474 -17.5787 -17.5344 LDB: ============= START OF LOAD BALANCING ============== 43200.3 LDB: ============== END OF LOAD BALANCING =============== 43200.3 LDB: =============== DONE WITH MIGRATION ================ 43200.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43200.6 LDB: Largest compute 3083 load 0.042896 is 13.0% of average load 0.330934 LDB: Average compute 0.011257 is 3.4% of average load 0.330934 LDB: TIME 43200.6 LOAD: AVG 0.330934 MAX 0.353467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43200.6 LOAD: AVG 0.330934 MAX 0.353467 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43200.6 LOAD: AVG 0.330934 MAX 0.348727 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43200.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43200.6 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 -259.165 -42.8071 -252.594 -42.8071 222.915 -243.797 -252.594 -243.797 -169.383 GPRESSURE: 43345000 -250.396 -24.8726 -153.949 -55.4724 123.43 -207.504 -311.032 -300.235 -8.39898 PRESSAVG: 43345000 20.0828 3.45114 -23.1293 3.45114 -34.4192 0.210222 -23.1293 0.210222 -2.21516 GPRESSAVG: 43345000 18.1083 4.59407 -25.238 2.79288 -34.9319 1.4219 -22.047 -0.373796 -1.71272 TIMING: 43345000 CPU: 43198.7, 0.00943563/step Wall: 43198.7, 0.00943563/step, 17.4428 hours remaining, 3901.652344 MB of memory 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 1859.9686 10348.3842 6877.0581 94.5366 -81289.8087 509.6738 0.0000 0.0000 24262.5456 -37337.6418 308.3316 -61600.1873 -37156.5645 308.2078 -68.5443 -45.1217 350376.6876 -5.5172 -6.1787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43345000 PRESSURE: 43345500 -780.256 30.0492 189.292 30.0492 -56.8457 351.63 189.292 351.63 -233.605 GPRESSURE: 43345500 -721.457 98.3232 144.745 101.684 65.7959 238.403 199.021 290.965 -364.312 PRESSAVG: 43345500 -62.3866 20.8068 8.40083 20.8068 75.0593 39.5074 8.40083 39.5074 33.5233 GPRESSAVG: 43345500 -62.785 20.1928 9.74952 22.0575 74.2357 38.063 11.5561 40.7757 32.3154 TIMING: 43345500 CPU: 43203.4, 0.00934803/step Wall: 43203.4, 0.00934803/step, 17.2796 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43345500 1940.5810 10335.1376 6877.6386 84.0834 -81527.5901 650.1982 0.0000 0.0000 24378.9303 -37261.0208 309.8106 -61639.9511 -37080.7488 308.7713 -356.9021 -339.9912 350158.8903 15.3986 14.5887 PRESSURE: 43346000 517.841 153.976 98.8397 153.976 582.721 15.8853 98.8397 15.8853 77.8901 GPRESSURE: 43346000 619.084 152.089 171.366 55.2779 503.834 91.1604 136.912 194.319 95.0449 PRESSAVG: 43346000 -17.727 8.41782 3.40574 8.41782 0.426892 14.3696 3.40574 14.3696 0.596846 GPRESSAVG: 43346000 -18.3076 8.60261 1.28718 8.9878 -0.294055 15.2708 3.28731 13.0303 1.59331 TIMING: 43346000 CPU: 43208.1, 0.00931065/step Wall: 43208.1, 0.00931064/step, 17.2092 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43346000 1895.6921 10546.1532 6893.4492 81.2649 -81632.8308 761.4756 0.0000 0.0000 24252.8858 -37201.9099 308.2088 -61454.7957 -37040.3837 309.1519 392.8174 405.9876 349636.8958 -5.5678 -5.6695 PRESSURE: 43346500 -254.674 -185.189 109.461 -185.189 -237.917 -161.121 109.461 -161.121 -507.758 GPRESSURE: 43346500 -196.348 -253.087 54.2969 -193.298 -158.295 -93.2341 274.486 -190.583 -544.842 PRESSAVG: 43346500 -35.7468 -1.19621 40.8441 -1.19621 -28.3343 -8.64372 40.8441 -8.64372 -3.83515 GPRESSAVG: 43346500 -35.3726 -0.676401 40.3049 -1.33588 -26.7217 -8.75719 42.4071 -7.48381 -3.54092 TIMING: 43346500 CPU: 43212.7, 0.00928863/step Wall: 43212.7, 0.00928863/step, 17.1672 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43346500 1945.6545 10336.8332 6889.8652 101.1836 -81411.9566 713.6749 0.0000 0.0000 24407.0138 -37017.7314 310.1675 -61424.7452 -36836.2309 309.5288 -333.4494 -299.8284 350503.3305 -22.6387 -21.8784 LDB: ============= START OF LOAD BALANCING ============== 43215.2 LDB: ============== END OF LOAD BALANCING =============== 43215.2 LDB: =============== DONE WITH MIGRATION ================ 43215.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43215.6 LDB: Largest compute 1316 load 0.041503 is 12.6% of average load 0.328806 LDB: Average compute 0.011205 is 3.4% of average load 0.328806 LDB: TIME 43215.6 LOAD: AVG 0.328806 MAX 0.352118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43215.6 LOAD: AVG 0.328806 MAX 0.352118 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43215.6 LOAD: AVG 0.328806 MAX 0.346505 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43215.6 LDB: =============== DONE WITH MIGRATION ================ 43215.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43347000 38.0357 105.875 -149.953 105.875 -224.997 -114.611 -149.953 -114.611 -678.819 GPRESSURE: 43347000 44.4876 170.112 -318.893 107.838 -284.513 -70.7963 -283.815 -114.874 -675.268 PRESSAVG: 43347000 11.3985 -4.71572 11.3701 -4.71572 -26.9471 -0.810141 11.3701 -0.810141 21.297 GPRESSAVG: 43347000 10.5052 -4.63732 11.4731 -4.32442 -27.166 0.0581428 10.9922 -0.605929 20.7653 TIMING: 43347000 CPU: 43217.4, 0.00930804/step Wall: 43217.4, 0.00930804/step, 17.2018 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43347000 1916.0935 10534.7857 6941.3895 89.6297 -81149.5694 434.8589 0.0000 0.0000 24317.0424 -36915.7698 309.0241 -61232.8122 -36731.4903 310.6163 -288.5934 -305.0978 350871.6453 1.9161 1.3682 PRESSURE: 43347500 265.453 -404.873 -190.5 -404.873 -28.655 22.9497 -190.5 22.9497 238.946 GPRESSURE: 43347500 344.622 -299.105 -183.349 -401.29 -47.4672 -6.05422 -141.464 -64.1059 190.832 PRESSAVG: 43347500 22.2636 -27.016 -38.1532 -27.016 -8.83495 15.0324 -38.1532 15.0324 -18.365 GPRESSAVG: 43347500 22.4894 -27.688 -37.737 -26.5334 -11.5336 14.7951 -39.2618 15.6135 -15.7874 TIMING: 43347500 CPU: 43222, 0.00927934/step Wall: 43222, 0.00927934/step, 17.1474 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43347500 1932.0044 10408.8352 6983.8629 85.4059 -81404.5863 748.1914 0.0000 0.0000 24263.5788 -36982.7077 308.3447 -61246.2865 -36809.4731 311.1730 158.5816 162.6621 349804.0058 -1.6455 -1.6105 PRESSURE: 43348000 104.829 -68.327 -10.5659 -68.327 558.777 339.033 -10.5659 339.033 -263.992 GPRESSURE: 43348000 85.7815 -170.4 -104.398 120.828 562.768 475.301 -48.0859 232.882 -208.94 PRESSAVG: 43348000 -25.049 -5.38909 -68.6679 -5.38909 -4.25046 56.0712 -68.6679 56.0712 33.6503 GPRESSAVG: 43348000 -24.3336 -3.92819 -68.1485 -3.98053 -3.93573 56.3651 -68.3566 52.5421 32.7819 TIMING: 43348000 CPU: 43226.7, 0.00926959/step Wall: 43226.7, 0.00926959/step, 17.1281 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43348000 1858.6216 10553.2313 6937.5191 71.1372 -81185.1780 583.6751 0.0000 0.0000 24411.2111 -36769.7826 310.2208 -61180.9937 -36602.7481 310.1087 133.2046 146.5367 350430.6007 1.4503 1.5042 LDB: ============= START OF LOAD BALANCING ============== 43230 LDB: ============== END OF LOAD BALANCING =============== 43230 LDB: =============== DONE WITH MIGRATION ================ 43230 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43230.4 LDB: Largest compute 3083 load 0.042530 is 12.9% of average load 0.329316 LDB: Average compute 0.011215 is 3.4% of average load 0.329316 LDB: TIME 43230.4 LOAD: AVG 0.329316 MAX 0.361093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43230.4 LOAD: AVG 0.329316 MAX 0.361093 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43230.4 LOAD: AVG 0.329316 MAX 0.34696 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43230.4 LDB: =============== DONE WITH MIGRATION ================ 43230.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43348500 15.9967 93.872 -232.701 93.872 74.8889 97.0921 -232.701 97.0921 -274.776 GPRESSURE: 43348500 55.0567 -143.97 -138.822 132.715 96.9909 6.49805 -285.944 211.586 -272.704 PRESSAVG: 43348500 38.3566 -9.07133 -0.301353 -9.07133 1.40908 -0.502587 -0.301353 -0.502587 27.7902 GPRESSAVG: 43348500 39.1904 -9.68314 0.129368 -8.15809 -0.574932 -0.0757843 -0.34232 2.16406 28.2835 TIMING: 43348500 CPU: 43231.3, 0.00930302/step Wall: 43231.3, 0.00930302/step, 17.1886 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43348500 1911.6443 10424.9964 6924.2616 86.2918 -81417.4241 494.0497 0.0000 0.0000 24457.3067 -37118.8737 310.8066 -61576.1803 -36948.0290 309.9155 -61.2967 -40.2188 350060.6580 22.5186 22.2997 PRESSURE: 43349000 -675.781 133.319 35.5674 133.319 -362.075 89.9205 35.5674 89.9205 371.53 GPRESSURE: 43349000 -644.751 -117.93 108.984 211.161 -325.302 -22.4937 -157.2 94.6814 389.692 PRESSAVG: 43349000 44.2353 -66.7416 -6.44395 -66.7416 -13.8311 42.4675 -6.44395 42.4675 -16.9656 GPRESSAVG: 43349000 44.2225 -65.9947 -4.27134 -67.5826 -12.0863 42.1185 -6.72789 40.4046 -16.4527 TIMING: 43349000 CPU: 43236, 0.00933545/step Wall: 43236, 0.00933545/step, 17.2472 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43349000 1906.8946 10426.9809 6919.6073 74.1812 -81252.0181 499.2931 0.0000 0.0000 24262.2243 -37162.8367 308.3275 -61425.0610 -36978.8497 309.6633 -222.1085 -193.4537 351879.3907 4.4796 5.2278 PRESSURE: 43349500 -639.712 -118.483 166.527 -118.483 -286.507 91.6311 166.527 91.6311 109.102 GPRESSURE: 43349500 -618.157 -181.405 59.0887 -164.259 -221.234 44.751 -20.2691 52.525 91.9942 PRESSAVG: 43349500 -31.2306 -6.18375 -6.46758 -6.18375 21.6018 16.8397 -6.46758 16.8397 -24.809 GPRESSAVG: 43349500 -31.1704 -4.74487 -6.94095 -6.4744 22.1863 17.3554 -5.76657 16.5031 -25.983 TIMING: 43349500 CPU: 43240.6, 0.00930555/step Wall: 43240.6, 0.00930555/step, 17.1907 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43349500 1949.1269 10380.8696 6876.8537 103.1120 -81230.1420 594.1815 0.0000 0.0000 24482.5141 -36843.4842 311.1270 -61325.9984 -36665.7514 309.4435 -272.3726 -249.1325 352107.5302 -11.4793 -11.6557 LDB: ============= START OF LOAD BALANCING ============== 43244.9 LDB: ============== END OF LOAD BALANCING =============== 43244.9 LDB: =============== DONE WITH MIGRATION ================ 43244.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43245.3 LDB: Largest compute 3084 load 0.042346 is 12.9% of average load 0.328960 LDB: Average compute 0.011199 is 3.4% of average load 0.328960 LDB: TIME 43245.3 LOAD: AVG 0.32896 MAX 0.35922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43245.3 LOAD: AVG 0.32896 MAX 0.35922 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43245.3 LOAD: AVG 0.32896 MAX 0.345665 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43245.3 LDB: =============== DONE WITH MIGRATION ================ 43245.3 Info: useSync: 1 useProxySync: 0 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 -50.3402 346.916 132.498 346.916 22.2215 404.39 132.498 404.39 -6.24822 GPRESSURE: 43350000 54.5435 96.4906 196.608 404.682 -94.6689 347.276 115.499 317.195 -2.75771 PRESSAVG: 43350000 27.3423 -7.94953 11.7519 -7.94953 23.1538 28.907 11.7519 28.907 14.8291 GPRESSAVG: 43350000 28.9806 -7.58465 11.8393 -7.69091 22.9549 30.5474 10.9013 30.0271 14.9762 TIMING: 43350000 CPU: 43245.3, 0.00930317/step Wall: 43245.3, 0.00930317/step, 17.185 hours remaining, 3901.652344 MB of memory 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 1897.6702 10496.7488 6867.5140 84.2496 -81344.9557 485.2919 0.0000 0.0000 24251.8224 -37261.6588 308.1953 -61513.4812 -37085.5420 310.5784 -11.4557 -14.2944 349868.4365 21.7750 22.3039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43350000 PRESSURE: 43350500 -127.637 43.6577 -133.718 43.6577 -370.9 -347.92 -133.718 -347.92 -234.781 GPRESSURE: 43350500 -141.541 6.18382 -233.117 121.914 -285.261 -393.564 -229.747 -218.963 -247.553 PRESSAVG: 43350500 19.8264 -62.4436 -3.72707 -62.4436 -41.9941 -23.2966 -3.72707 -23.2966 -7.3403 GPRESSAVG: 43350500 18.9874 -61.6672 -5.53605 -62.8696 -41.9355 -26.2889 -3.13391 -24.5765 -6.9891 TIMING: 43350500 CPU: 43249.9, 0.00925498/step Wall: 43249.9, 0.00925498/step, 17.0947 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43350500 1921.6208 10510.6219 6880.3235 92.9712 -81450.9525 607.4284 0.0000 0.0000 24256.1112 -37181.8756 308.2498 -61437.9868 -37017.6751 310.1299 -244.4396 -224.7849 350398.3605 -9.8360 -9.9791 PRESSURE: 43351000 80.44 -91.5069 -166.401 -91.5069 -532.411 255.771 -166.401 255.771 688.281 GPRESSURE: 43351000 104.402 -126.406 -67.9451 44.8984 -402.984 335.171 -105.96 185.245 555.35 PRESSAVG: 43351000 95.5428 -65.5148 0.664837 -65.5148 -94.1053 32.61 0.664837 32.61 18.6231 GPRESSAVG: 43351000 96.9808 -66.6852 -0.133208 -65.3287 -93.1822 33.7485 -1.56351 31.0817 18.306 TIMING: 43351000 CPU: 43254.5, 0.00924293/step Wall: 43254.5, 0.00924293/step, 17.0712 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43351000 1846.9449 10345.2373 6939.1293 78.6205 -81580.7287 806.2757 0.0000 0.0000 24231.7419 -37332.7791 307.9401 -61564.5210 -37159.3079 309.4173 78.7700 85.5892 349506.4933 6.6869 7.3682 LDB: ============= START OF LOAD BALANCING ============== 43259.8 LDB: ============== END OF LOAD BALANCING =============== 43259.8 LDB: =============== DONE WITH MIGRATION ================ 43259.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43260.1 LDB: Largest compute 3084 load 0.043190 is 13.1% of average load 0.328831 LDB: Average compute 0.011227 is 3.4% of average load 0.328831 LDB: TIME 43260.1 LOAD: AVG 0.328831 MAX 0.351552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43260.1 LOAD: AVG 0.328831 MAX 0.351552 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43260.1 LOAD: AVG 0.328831 MAX 0.346551 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43260.1 LDB: =============== DONE WITH MIGRATION ================ 43260.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43351500 -931.754 55.3938 255.378 55.3938 16.1358 -59.5888 255.378 -59.5888 -142.293 GPRESSURE: 43351500 -760.87 93.2807 120.03 -50.073 -265.748 85.3258 463.101 -7.17749 -70.8681 PRESSAVG: 43351500 92.3382 -4.09902 -34.6886 -4.09902 -49.1694 -6.5011 -34.6886 -6.5011 -5.64123 GPRESSAVG: 43351500 92.9269 -5.86785 -36.1678 -3.60181 -51.4656 -5.5761 -32.7308 -5.84146 -4.36954 TIMING: 43351500 CPU: 43259.2, 0.00927725/step Wall: 43259.2, 0.00927725/step, 17.1333 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43351500 1928.9044 10454.0643 6882.7146 95.1088 -81447.9029 512.1688 0.0000 0.0000 24254.8233 -37320.1187 308.2335 -61574.9420 -37137.4135 308.6972 -352.6373 -365.8287 349934.1365 12.5092 12.3639 PRESSURE: 43352000 -144.395 -68.4723 253.455 -68.4723 -631.957 -181.315 253.455 -181.315 276.515 GPRESSURE: 43352000 -181.614 54.6146 257.136 -7.8702 -577.682 -137.62 325.027 -196.927 322.054 PRESSAVG: 43352000 9.02991 -3.37468 -9.69716 -3.37468 11.7878 -41.4658 -9.69716 -41.4658 4.58701 GPRESSAVG: 43352000 8.90682 -2.96026 -9.37469 -3.15402 14.4974 -41.496 -8.18127 -43.8327 5.256 TIMING: 43352000 CPU: 43263.8, 0.00925859/step Wall: 43263.8, 0.00925859/step, 17.0975 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43352000 1893.9964 10425.4434 6908.8746 110.3870 -81344.4832 569.1606 0.0000 0.0000 24469.7510 -36966.8702 310.9648 -61436.6212 -36787.1470 311.1161 -166.6125 -145.7475 350968.8878 8.4682 9.5534 PRESSURE: 43352500 -17.5104 -152.342 159.852 -152.342 -14.5914 78.8086 159.852 78.8086 327.512 GPRESSURE: 43352500 -5.53483 -121.5 -30.3473 -106.108 -4.81567 112.377 187.776 -34.0736 368.096 PRESSAVG: 43352500 -27.5001 -12.615 13.4041 -12.615 9.4167 76.5725 13.4041 76.5725 5.30319 GPRESSAVG: 43352500 -27.6824 -10.4556 14.3304 -15.4083 9.27096 77.4135 12.9657 76.7524 3.84316 TIMING: 43352500 CPU: 43268.4, 0.00923453/step Wall: 43268.4, 0.00923453/step, 17.0518 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43352500 1937.5104 10565.9735 6874.4311 89.8598 -81413.6789 549.5102 0.0000 0.0000 24531.9427 -36864.4512 311.7551 -61396.3939 -36690.7109 310.8822 98.4700 119.2483 350304.4094 -4.2601 -4.8561 LDB: ============= START OF LOAD BALANCING ============== 43274.6 LDB: ============== END OF LOAD BALANCING =============== 43274.6 LDB: =============== DONE WITH MIGRATION ================ 43274.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43274.9 LDB: Largest compute 3084 load 0.042417 is 12.9% of average load 0.329573 LDB: Average compute 0.011200 is 3.4% of average load 0.329573 LDB: TIME 43274.9 LOAD: AVG 0.329573 MAX 0.356368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43275 LOAD: AVG 0.329573 MAX 0.356368 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43275 LOAD: AVG 0.329573 MAX 0.34694 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43275 LDB: =============== DONE WITH MIGRATION ================ 43275 Info: useSync: 1 useProxySync: 0 PRESSURE: 43353000 -197.649 -88.0142 -199.978 -88.0142 -36.6246 -217.646 -199.978 -217.646 166.311 GPRESSURE: 43353000 -218.757 -11.4384 -359.738 -183.715 103.166 -139.729 -136.737 -191.207 70.7447 PRESSAVG: 43353000 38.7987 10.8484 36.198 10.8484 -26.2403 -82.5857 36.198 -82.5857 -4.10381 GPRESSAVG: 43353000 39.5376 11.6444 36.3436 12.2017 -27.9145 -82.7508 36.2058 -81.7018 -4.33324 TIMING: 43353000 CPU: 43273.1, 0.00929009/step Wall: 43273.1, 0.00929009/step, 17.1531 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43353000 1900.2016 10553.6300 6872.5657 85.1572 -81403.4749 636.1932 0.0000 0.0000 24407.0234 -36948.7038 310.1676 -61355.7272 -36769.6857 311.0788 -22.6539 -14.9488 351698.9180 2.8182 2.4300 PRESSURE: 43353500 -162.512 420.656 124.958 420.656 -452.114 -26.4904 124.958 -26.4904 -615.273 GPRESSURE: 43353500 -192.718 383.701 52.8163 408 -284.962 -71.2286 155.386 154.257 -684.824 PRESSAVG: 43353500 74.2646 2.53356 19.8244 2.53356 -70.5267 -18.7193 19.8244 -18.7193 1.70223 GPRESSAVG: 43353500 74.1049 0.824474 20.3781 2.35523 -71.0859 -19.571 19.8974 -17.548 1.96532 TIMING: 43353500 CPU: 43277.7, 0.00924152/step Wall: 43277.7, 0.00924152/step, 17.0622 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43353500 1910.5295 10432.7725 6862.6732 108.3920 -81600.2991 702.1677 0.0000 0.0000 24404.0521 -37179.7121 310.1299 -61583.7642 -37009.6279 310.5350 -409.9665 -387.5017 350529.2957 1.8134 1.6614 PRESSURE: 43354000 8.86213 -232.291 123.83 -232.291 -393.686 411.266 123.83 411.266 -163.086 GPRESSURE: 43354000 -0.948783 -145.038 154.748 -391.598 -296.629 504.206 46.1415 123.238 -137.147 PRESSAVG: 43354000 35.1051 36.3256 88.9821 36.3256 -3.12087 4.00893 88.9821 4.00893 24.7035 GPRESSAVG: 43354000 34.033 34.809 87.4944 37.1732 -2.96928 3.67226 90.2085 4.26427 24.7385 TIMING: 43354000 CPU: 43282.3, 0.00921844/step Wall: 43282.3, 0.00921844/step, 17.0183 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43354000 1893.9715 10522.6412 6918.1979 99.6907 -81720.5260 723.8957 0.0000 0.0000 24406.4556 -37155.6735 310.1604 -61562.1291 -36983.1748 310.3910 -182.6367 -144.9083 350325.0434 18.8959 18.6008 PRESSURE: 43354500 -60.746 -299.547 -121.432 -299.547 -109.731 -79.7881 -121.432 -79.7881 -200.531 GPRESSURE: 43354500 -80.1142 -474.074 -67.8506 -265.899 -72.9463 44.5381 -2.48083 -54.5006 -176.605 PRESSAVG: 43354500 -64.4968 -39.0319 49.8233 -39.0319 66.7546 10.9367 49.8233 10.9367 33.5274 GPRESSAVG: 43354500 -64.8371 -39.6017 49.2633 -39.07 67.4536 10.3591 47.4425 12.0273 31.5274 TIMING: 43354500 CPU: 43286.9, 0.0092558/step Wall: 43286.9, 0.0092558/step, 17.086 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43354500 1862.9895 10589.3797 6889.6994 82.3157 -81408.2948 548.5224 0.0000 0.0000 24240.4253 -37194.9629 308.0505 -61435.3881 -37021.4845 310.1995 -123.6694 -109.8883 350304.1648 11.9284 11.3813 LDB: ============= START OF LOAD BALANCING ============== 43289.4 LDB: ============== END OF LOAD BALANCING =============== 43289.4 LDB: =============== DONE WITH MIGRATION ================ 43289.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43289.7 LDB: Largest compute 1404 load 0.041882 is 12.7% of average load 0.328959 LDB: Average compute 0.011214 is 3.4% of average load 0.328959 LDB: TIME 43289.7 LOAD: AVG 0.328959 MAX 0.357192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43289.8 LOAD: AVG 0.328959 MAX 0.357192 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43289.8 LOAD: AVG 0.328959 MAX 0.346726 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43289.8 LDB: =============== DONE WITH MIGRATION ================ 43289.8 Info: useSync: 1 useProxySync: 0 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 -61.5893 38.1806 231.693 38.1806 262.76 199.74 231.693 199.74 88.2809 GPRESSURE: 43355000 76.6667 -11.5467 156.116 40.997 280.619 68.7494 178.353 259.256 4.90419 PRESSAVG: 43355000 -35.6352 -34.295 60.4698 -34.295 2.49782 -19.3642 60.4698 -19.3642 2.69013 GPRESSAVG: 43355000 -35.9619 -34.7721 57.8739 -34.083 2.87715 -19.4788 61.8113 -18.3169 3.20045 TIMING: 43355000 CPU: 43292, 0.0101134/step Wall: 43292, 0.0101134/step, 18.6677 hours remaining, 3901.652344 MB of memory 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 1849.4841 10427.5395 6870.9098 90.8087 -81430.0654 616.7730 0.0000 0.0000 24518.5887 -37055.9616 311.5854 -61574.5503 -36873.6170 309.6699 96.4838 120.7300 350907.1383 -10.1491 -9.9614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43355000 PRESSURE: 43355500 -26.1359 -139.151 254.948 -139.151 -144.611 48.3457 254.948 48.3457 -220.059 GPRESSURE: 43355500 -70.9689 -81.1625 71.9682 -229.785 -28.8847 -57.8123 178.46 -38.2048 -232.998 PRESSAVG: 43355500 15.4501 20.5226 78.9018 20.5226 -43.5571 -26.9007 78.9018 -26.9007 2.72294 GPRESSAVG: 43355500 13.8877 19.1819 78.8308 20.8973 -43.8505 -26.4154 77.6847 -27.0578 3.38873 TIMING: 43355500 CPU: 43296.6, 0.00934088/step Wall: 43296.6, 0.00934088/step, 17.2404 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43355500 1918.8041 10513.2942 6881.3686 90.8715 -81013.5737 433.1595 0.0000 0.0000 24339.4560 -36836.6198 309.3090 -61176.0758 -36653.0262 310.1193 -130.2687 -110.9506 350669.0148 -8.4613 -8.8580 PRESSURE: 43356000 197.62 -187.024 -364.809 -187.024 969.348 124.931 -364.809 124.931 85.3256 GPRESSURE: 43356000 223.295 -205.093 -441.299 -128.695 1006.08 156.889 -317.531 99.3003 120.961 PRESSAVG: 43356000 1.01844 -10.8425 -24.3432 -10.8425 7.16621 -42.7489 -24.3432 -42.7489 7.15896 GPRESSAVG: 43356000 1.03581 -12.1344 -22.6449 -11.7054 6.30787 -41.8426 -24.4154 -40.8789 6.8089 TIMING: 43356000 CPU: 43301.3, 0.00935666/step Wall: 43301.3, 0.00935666/step, 17.2682 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43356000 1857.7954 10292.0820 6897.5297 103.9810 -81344.6745 735.9568 0.0000 0.0000 24495.2308 -36962.0989 311.2886 -61457.3297 -36784.4691 310.2235 417.4310 450.1134 349174.1368 5.1145 4.7175 LDB: ============= START OF LOAD BALANCING ============== 43304.7 LDB: ============== END OF LOAD BALANCING =============== 43304.7 LDB: =============== DONE WITH MIGRATION ================ 43304.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43305.1 LDB: Largest compute 3083 load 0.043874 is 13.3% of average load 0.329698 LDB: Average compute 0.011224 is 3.4% of average load 0.329698 LDB: TIME 43305.1 LOAD: AVG 0.329698 MAX 0.359695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43305.1 LOAD: AVG 0.329698 MAX 0.359695 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43305.1 LOAD: AVG 0.329698 MAX 0.346913 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43305.1 LDB: =============== DONE WITH MIGRATION ================ 43305.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43356500 317.754 268.022 -130.408 268.022 341.771 10.8411 -130.408 10.8411 639.083 GPRESSURE: 43356500 365.299 228.894 -92.4301 12.8932 373.935 0.0506112 -126.309 -138.388 627.524 PRESSAVG: 43356500 5.52524 -15.5596 54.3155 -15.5596 -5.60112 -48.934 54.3155 -48.934 10.917 GPRESSAVG: 43356500 5.82146 -16.3335 53.4788 -14.23 -5.82873 -49.3213 56.3135 -50.0772 9.6473 TIMING: 43356500 CPU: 43306, 0.00935529/step Wall: 43306, 0.00935529/step, 17.2644 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43356500 1909.9593 10400.6219 6947.7831 86.2370 -81472.1601 761.8939 0.0000 0.0000 24335.2762 -37030.3887 309.2559 -61365.6649 -36840.1214 310.4454 432.8695 455.5860 349499.0423 3.6137 3.2133 PRESSURE: 43357000 11.0619 -425.488 343.655 -425.488 374.24 -380.65 343.655 -380.65 294.631 GPRESSURE: 43357000 71.7489 -469.008 195.277 -238.906 366.198 -314.765 224.221 -494.72 290.14 PRESSAVG: 43357000 -26.0795 -33.8355 1.16702 -33.8355 55.496 -55.0684 1.16702 -55.0684 25.2133 GPRESSAVG: 43357000 -25.7569 -34.0046 0.473119 -34.9829 55.0817 -55.8033 1.03035 -53.4754 26.1121 TIMING: 43357000 CPU: 43310.7, 0.0093502/step Wall: 43310.7, 0.0093502/step, 17.2537 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43357000 1913.3858 10336.6585 6954.4916 87.5153 -81786.4145 876.4584 0.0000 0.0000 24435.6200 -37182.2848 310.5310 -61617.9049 -37011.6333 309.5072 226.6443 242.6955 349124.4386 18.2099 18.4790 PRESSURE: 43357500 -37.8637 -324.471 -103.915 -324.471 -124.339 367.803 -103.915 367.803 -313.781 GPRESSURE: 43357500 0.0568948 -356.056 24.2645 -137.611 -133.802 310.776 -159.938 365.02 -254.117 PRESSAVG: 43357500 -56.9281 -41.1492 -2.25769 -41.1492 26.5481 43.25 -2.25769 43.25 -16.4873 GPRESSAVG: 43357500 -58.3355 -40.82 -2.90912 -40.3202 26.1835 44.2465 -2.4284 40.8843 -16.4008 TIMING: 43357500 CPU: 43315.3, 0.00930982/step Wall: 43315.3, 0.00930982/step, 17.1779 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43357500 1892.2693 10444.1055 6912.0622 89.2931 -81270.6870 568.3522 0.0000 0.0000 24463.5456 -36901.0591 310.8859 -61364.6047 -36722.7303 310.7034 -158.6610 -129.2872 351866.3037 -15.6224 -16.1843 LDB: ============= START OF LOAD BALANCING ============== 43319.6 LDB: ============== END OF LOAD BALANCING =============== 43319.6 LDB: =============== DONE WITH MIGRATION ================ 43319.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43320 LDB: Largest compute 1404 load 0.043689 is 13.3% of average load 0.328979 LDB: Average compute 0.011222 is 3.4% of average load 0.328979 LDB: TIME 43320 LOAD: AVG 0.328979 MAX 0.349392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43320 LOAD: AVG 0.328979 MAX 0.349392 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43320 LOAD: AVG 0.328979 MAX 0.346553 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43320 LDB: =============== DONE WITH MIGRATION ================ 43320 Info: useSync: 1 useProxySync: 0 PRESSURE: 43358000 90.0055 213.771 479.338 213.771 180.923 0.845499 479.338 0.845499 84.4849 GPRESSURE: 43358000 68.7736 141.711 185.459 218.158 250.171 -113.456 294.22 146.659 65.4701 PRESSAVG: 43358000 -32.7507 -46.5693 -8.67854 -46.5693 11.872 -11.9666 -8.67854 -11.9666 20.5366 GPRESSAVG: 43358000 -32.823 -45.9931 -10.3289 -47.1888 13.349 -14.4787 -9.276 -9.40262 20.8227 TIMING: 43358000 CPU: 43320, 0.00928329/step Wall: 43320, 0.00928329/step, 17.1277 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43358000 1918.1960 10468.6733 6940.9870 91.0378 -81575.8983 667.4353 0.0000 0.0000 24399.5416 -37090.0272 310.0726 -61489.5688 -36914.4139 310.5359 118.4712 128.1383 350454.4904 -0.1140 0.4496 PRESSURE: 43358500 362.472 114.586 -178.701 114.586 234.696 42.3053 -178.701 42.3053 -290.764 GPRESSURE: 43358500 298.676 25.2868 -155.814 207.916 342.344 91.3901 -90.6106 4.88959 -329.844 PRESSAVG: 43358500 -15.0429 -34.9212 -53.0203 -34.9212 -10.0799 -75.0713 -53.0203 -75.0713 -5.16874 GPRESSAVG: 43358500 -15.3191 -34.6345 -53.0644 -36.5669 -11.3477 -73.0783 -52.1447 -74.7656 -5.26233 TIMING: 43358500 CPU: 43324.6, 0.00930019/step Wall: 43324.6, 0.00930019/step, 17.1576 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43358500 1933.1447 10458.8566 6917.5502 102.4760 -81474.2920 614.2165 0.0000 0.0000 24698.6916 -36749.3565 313.8742 -61448.0481 -36573.3006 311.7273 102.1346 103.7256 349433.3968 -10.0972 -10.6431 PRESSURE: 43359000 181.983 -105.058 -84.406 -105.058 165.226 29.1234 -84.406 29.1234 -257.637 GPRESSURE: 43359000 41.5783 -100.862 -147.175 -113.455 174.378 76.5944 -152.881 62.952 -160.16 PRESSAVG: 43359000 -23.1689 -27.1105 -47.0178 -27.1105 26.3399 29.3124 -47.0178 29.3124 40.2232 GPRESSAVG: 43359000 -22.1198 -28.2334 -47.6354 -27.181 27.4169 28.1881 -48.0332 30.5261 40.9195 TIMING: 43359000 CPU: 43329.3, 0.0092861/step Wall: 43329.3, 0.0092861/step, 17.1303 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43359000 1896.4277 10528.0967 6892.2966 80.8465 -81289.4920 510.5060 0.0000 0.0000 24433.4860 -36947.8325 310.5039 -61381.3185 -36772.4761 311.3346 29.8573 18.5987 350581.7779 14.4647 15.4055 LDB: ============= START OF LOAD BALANCING ============== 43334.5 LDB: ============== END OF LOAD BALANCING =============== 43334.5 LDB: =============== DONE WITH MIGRATION ================ 43334.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43334.9 LDB: Largest compute 666 load 0.044621 is 13.5% of average load 0.330149 LDB: Average compute 0.011255 is 3.4% of average load 0.330149 LDB: TIME 43334.9 LOAD: AVG 0.330149 MAX 0.353868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43334.9 LOAD: AVG 0.330149 MAX 0.353868 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43334.9 LOAD: AVG 0.330149 MAX 0.347348 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43334.9 LDB: =============== DONE WITH MIGRATION ================ 43334.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43359500 -696.618 -72.4129 246.3 -72.4129 -322.603 277.216 246.3 277.216 -70.0514 GPRESSURE: 43359500 -565.968 -35.0975 85.1592 -161.416 -417.644 201.028 446.171 373.46 -47.0349 PRESSAVG: 43359500 0.751671 8.98798 -19.9239 8.98798 44.3801 19.2184 -19.9239 19.2184 0.699592 GPRESSAVG: 43359500 0.355872 9.41295 -19.1746 11.8337 45.3006 18.1951 -20.1253 19.9776 0.152098 TIMING: 43359500 CPU: 43333.9, 0.0093088/step Wall: 43333.9, 0.0093088/step, 17.1709 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43359500 1898.4806 10506.0665 6938.3387 84.0091 -81047.3839 244.9740 0.0000 0.0000 24305.0983 -37070.4168 308.8724 -61375.5151 -36886.8432 311.0098 -363.0908 -343.5488 350845.5266 15.2771 15.2695 WRITING COORDINATES TO DCD FILE AT STEP 43360000 WRITING COORDINATES TO RESTART FILE AT STEP 43360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43360000 -506.328 158.887 -113.438 158.887 127.924 -127.824 -113.438 -127.824 -229.168 GPRESSURE: 43360000 -427.336 -17.3281 24.7352 -92.264 -36.1799 -133.7 -84.6967 -20.4373 -68.0108 PRESSAVG: 43360000 -51.0275 46.5303 24.634 46.5303 22.8924 26.7681 24.634 26.7681 5.78403 GPRESSAVG: 43360000 -50.8956 46.6043 25.942 46.6335 20.3709 26.65 22.7757 27.5259 7.3145 TIMING: 43360000 CPU: 43338.6, 0.00930791/step Wall: 43338.6, 0.00930791/step, 17.1679 hours remaining, 3901.652344 MB of memory 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 1848.6555 10480.2092 6881.6930 83.6219 -81312.0902 428.1463 0.0000 0.0000 24297.2258 -37292.5385 308.7723 -61589.7643 -37112.3808 310.7068 -202.5242 -177.1757 349360.8138 -7.4504 -7.7367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43360000 PRESSURE: 43360500 350.799 -505.489 -21.2754 -505.489 250.372 -172.399 -21.2754 -172.399 397.954 GPRESSURE: 43360500 477.8 -549.294 16.1252 -417.375 222.947 -138.694 9.12061 -158.309 437.367 PRESSAVG: 43360500 -8.57595 6.8472 9.55443 6.8472 34.0006 6.28182 9.55443 6.28182 -21.3494 GPRESSAVG: 43360500 -9.53049 7.34304 10.0574 7.82007 33.1944 4.62451 9.96795 5.81947 -19.9439 TIMING: 43360500 CPU: 43343.2, 0.00932183/step Wall: 43343.2, 0.00932183/step, 17.1923 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43360500 1885.7572 10424.9366 6866.1836 90.7123 -81513.5117 785.6060 0.0000 0.0000 24525.4775 -36934.8384 311.6730 -61460.3159 -36762.9621 309.9849 333.0417 379.3714 349457.7369 1.3584 1.2400 LDB: ============= START OF LOAD BALANCING ============== 43349.4 LDB: ============== END OF LOAD BALANCING =============== 43349.4 LDB: =============== DONE WITH MIGRATION ================ 43349.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43349.8 LDB: Largest compute 454 load 0.040331 is 12.3% of average load 0.328695 LDB: Average compute 0.011227 is 3.4% of average load 0.328695 LDB: TIME 43349.8 LOAD: AVG 0.328695 MAX 0.349642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43349.8 LOAD: AVG 0.328695 MAX 0.349642 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43349.8 LOAD: AVG 0.328695 MAX 0.346397 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43349.8 LDB: =============== DONE WITH MIGRATION ================ 43349.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43361000 386.362 262.405 -161.427 262.405 135.12 -187.71 -161.427 -187.71 -100.072 GPRESSURE: 43361000 355.706 161.572 -126.741 249.719 245.689 -94.1216 4.6682 -6.87755 -64.7275 PRESSAVG: 43361000 -40.1561 -52.0037 -63.492 -52.0037 15.0901 39.1174 -63.492 39.1174 -15.6684 GPRESSAVG: 43361000 -38.7155 -53.2831 -62.5726 -50.6047 17.8446 38.4489 -63.5925 40.3071 -18.1184 TIMING: 43361000 CPU: 43347.9, 0.0093126/step Wall: 43347.9, 0.0093126/step, 17.174 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43361000 1913.9884 10448.6962 6936.7591 88.3863 -81594.1652 703.9382 0.0000 0.0000 24502.2053 -37000.1917 311.3772 -61502.3969 -36806.8476 310.9731 140.4700 178.8892 350396.3852 -13.5781 -12.9964 PRESSURE: 43361500 89.7281 121.007 -107.916 121.007 -178.839 109.751 -107.916 109.751 -254.129 GPRESSURE: 43361500 185.406 11.4618 -58.7646 91.8519 -131.149 188.487 -51.7964 47.298 -303.312 PRESSAVG: 43361500 65.2852 -9.3783 -52.28 -9.3783 -52.935 5.52015 -52.28 5.52015 -27.4629 GPRESSAVG: 43361500 67.1449 -7.80461 -50.2118 -10.6699 -54.6459 6.81651 -52.3302 4.73236 -25.335 TIMING: 43361500 CPU: 43352.5, 0.00924736/step Wall: 43352.5, 0.00924736/step, 17.0524 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43361500 1865.7634 10471.8623 6844.0108 102.4851 -81726.0050 597.0653 0.0000 0.0000 24531.6083 -37313.2098 311.7509 -61844.8180 -37138.1609 309.8059 -114.4132 -83.0185 351293.2102 -5.0376 -4.2787 PRESSURE: 43362000 -465.196 -51.6232 74.3011 -51.6232 -5.8145 84.5035 74.3011 84.5035 -359.755 GPRESSURE: 43362000 -519.402 -125.23 91.8352 34.1936 27.5983 -122.344 407.971 183.526 -232.451 PRESSAVG: 43362000 123.28 -8.42216 -2.27763 -8.42216 -59.1664 -65.3394 -2.27763 -65.3394 14.4499 GPRESSAVG: 43362000 122.147 -9.86887 -1.40135 -7.76581 -57.6957 -66.8471 -1.54801 -64.1222 13.6613 TIMING: 43362000 CPU: 43357.2, 0.00931299/step Wall: 43357.2, 0.00931299/step, 17.1721 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43362000 1979.3846 10401.1030 6868.1725 85.4126 -81561.7807 572.9259 0.0000 0.0000 24501.7265 -37153.0555 311.3711 -61654.7821 -36973.1956 309.8974 -276.9219 -241.4183 349806.3100 26.1880 26.0376 PRESSURE: 43362500 -365.45 101.531 -204.319 101.531 124.645 -158.223 -204.319 -158.223 -20.2636 GPRESSURE: 43362500 -351.903 136.607 -134.661 25.4604 40.4682 -224.614 -201.086 -59.6848 62.7078 PRESSAVG: 43362500 -5.93217 50.8407 56.9034 50.8407 11.7453 -12.9707 56.9034 -12.9707 11.8568 GPRESSAVG: 43362500 -5.19728 50.2893 56.1342 51.5437 11.4655 -12.0926 53.7779 -9.927 12.3304 TIMING: 43362500 CPU: 43361.8, 0.00926738/step Wall: 43361.8, 0.00926738/step, 17.0867 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43362500 1886.8836 10443.5494 6961.6998 86.7600 -81653.6218 757.9433 0.0000 0.0000 24351.0346 -37165.7511 309.4561 -61516.7857 -36985.0452 309.8951 -87.0228 -82.9089 349933.2308 5.8900 6.1995 LDB: ============= START OF LOAD BALANCING ============== 43364.3 LDB: ============== END OF LOAD BALANCING =============== 43364.3 LDB: =============== DONE WITH MIGRATION ================ 43364.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43364.6 LDB: Largest compute 1316 load 0.043604 is 13.2% of average load 0.329545 LDB: Average compute 0.011226 is 3.4% of average load 0.329545 LDB: TIME 43364.6 LOAD: AVG 0.329545 MAX 0.354764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43364.6 LOAD: AVG 0.329545 MAX 0.354764 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43364.6 LOAD: AVG 0.329545 MAX 0.347431 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43364.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43364.6 PRESSURE: 43363000 -102.379 -385.35 225.845 -385.35 -619.291 59.7071 225.845 59.7071 -250.258 GPRESSURE: 43363000 -163.674 -383.146 285.004 -527.734 -555.182 233.541 285.619 -98.9906 -114.355 PRESSAVG: 43363000 1.44259 0.999671 -83.2411 0.999672 -35.6078 5.58162 -83.2411 5.58162 -5.9825 GPRESSAVG: 43363000 4.50257 0.202799 -82.7658 1.18526 -36.7592 5.63097 -80.8569 2.82743 -5.85573 TIMING: 43363000 CPU: 43366.5, 0.00932176/step Wall: 43366.5, 0.00932176/step, 17.1857 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43363000 1916.8191 10510.1287 6887.9623 89.5557 -81477.0793 718.7086 0.0000 0.0000 24254.1862 -37099.7188 308.2254 -61353.9050 -36927.8730 310.3230 -323.9761 -277.7372 350683.3970 -13.3826 -12.7041 PRESSURE: 43363500 -458.517 219.94 -170.758 219.94 186.067 -424.812 -170.758 -424.812 287.407 GPRESSURE: 43363500 -297.341 36.5594 -197.319 74.3863 117.229 -465.703 -10.61 -389.686 302.805 PRESSAVG: 43363500 37.9616 48.3605 68.6054 48.3605 -5.12371 -68.6703 68.6054 -68.6703 28.6867 GPRESSAVG: 43363500 37.9409 46.3736 66.4679 49.6285 -4.45304 -68.5 67.7029 -69.6805 30.5268 TIMING: 43363500 CPU: 43371.1, 0.00931691/step Wall: 43371.1, 0.00931691/step, 17.1755 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43363500 1865.5432 10381.4497 6993.3153 94.7603 -81445.7043 543.4066 0.0000 0.0000 24440.0229 -37127.2062 310.5870 -61567.2291 -36953.8939 309.1444 4.9856 40.8977 350432.8143 20.5082 21.3382 PRESSURE: 43364000 -183.724 -109.823 37.9827 -109.823 264.76 -73.2536 37.9827 -73.2536 499.109 GPRESSURE: 43364000 54.2289 -65.1867 -65.0684 -15.3862 198.994 -169.718 28.139 -160.071 463.376 PRESSAVG: 43364000 57.9897 -14.0203 83.18 -14.0203 -49.6084 -0.586052 83.18 -0.586052 18.3083 GPRESSAVG: 43364000 59.6699 -14.9906 83.6567 -14.7305 -47.9791 -2.93556 82.5791 0.333183 19.0836 TIMING: 43364000 CPU: 43375.8, 0.00926882/step Wall: 43375.8, 0.00926882/step, 17.0855 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43364000 1885.0017 10511.9708 6921.3979 92.6935 -81487.4700 574.6420 0.0000 0.0000 24499.4802 -37002.2839 311.3426 -61501.7641 -36829.0379 310.4530 193.3819 238.8661 348369.3947 8.8965 10.2581 LDB: ============= START OF LOAD BALANCING ============== 43379.1 LDB: ============== END OF LOAD BALANCING =============== 43379.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43379.1 LDB: ============= START OF LOAD BALANCING ============== 43379.5 LDB: Largest compute 854 load 0.042425 is 12.9% of average load 0.329490 LDB: Average compute 0.011225 is 3.4% of average load 0.329490 LDB: TIME 43379.5 LOAD: AVG 0.32949 MAX 0.352938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43379.5 LOAD: AVG 0.32949 MAX 0.352938 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43379.5 LOAD: AVG 0.32949 MAX 0.347259 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43379.5 LDB: =============== DONE WITH MIGRATION ================ 43379.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43364500 -29.0598 -91.0778 -59.1666 -91.0778 -479.933 -351.431 -59.1666 -351.431 270.014 GPRESSURE: 43364500 0.495615 82.2274 -108.736 10.1432 -461.519 -388.951 -56.1404 -358.845 315.791 PRESSAVG: 43364500 10.6663 -7.83093 43.104 -7.83093 -53.12 -54.2092 43.104 -54.2092 -1.10566 GPRESSAVG: 43364500 9.58316 -6.69351 42.2141 -8.38617 -54.565 -52.1967 42.2493 -53.6853 -0.0741561 TIMING: 43364500 CPU: 43380.4, 0.00925776/step Wall: 43380.4, 0.00925776/step, 17.0638 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43364500 1879.9095 10492.6264 6855.3068 90.2162 -81156.8200 464.7234 0.0000 0.0000 24466.4579 -36907.5796 310.9229 -61374.0375 -36721.3076 310.0838 -79.6595 -48.4107 350868.6428 -14.5198 -15.0187 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 -707.032 323.248 -312.411 323.248 -362.227 37.3825 -312.411 37.3825 -476.472 GPRESSURE: 43365000 -536.041 270.489 -298.465 273.128 -290.313 -10.7011 -74.8996 40.1689 -591.869 PRESSAVG: 43365000 41.3356 13.2458 70.0054 13.2458 -2.88413 -30.2932 70.0054 -30.2932 -17.5029 GPRESSAVG: 43365000 41.2758 12.4756 70.0056 13.6703 -0.233946 -30.1694 69.7395 -29.9097 -17.8865 TIMING: 43365000 CPU: 43385, 0.00929019/step Wall: 43385, 0.00929019/step, 17.1223 hours remaining, 3901.652344 MB of memory 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 1893.9038 10417.6062 6865.8213 79.2470 -81357.7208 536.5905 0.0000 0.0000 24652.1651 -36912.3870 313.2829 -61564.5521 -36734.0240 310.5736 -515.2435 -472.7407 351033.8781 6.9829 7.7185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43365000 PRESSURE: 43365500 -217.128 281.838 34.4997 281.838 153.784 -353.833 34.4997 -353.833 -23.8678 GPRESSURE: 43365500 -166.789 149.425 -36.9045 168.295 161.506 -528.913 -19.539 -166.205 -64.1637 PRESSAVG: 43365500 56.0367 54.8445 40.0688 54.8445 1.89341 -17.4217 40.0688 -17.4217 -47.8907 GPRESSAVG: 43365500 55.8987 53.7154 39.8046 55.7272 0.250945 -18.0976 41.1191 -18.1041 -46.5186 TIMING: 43365500 CPU: 43389.6, 0.00918751/step Wall: 43389.6, 0.00918751/step, 16.9318 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43365500 1899.5247 10626.7627 6884.3721 89.5951 -81398.1150 507.8634 0.0000 0.0000 24516.3253 -36873.6718 311.5567 -61389.9970 -36683.5738 310.3006 -29.0707 -23.1489 349105.3939 3.3464 3.2103 LDB: ============= START OF LOAD BALANCING ============== 43393.9 LDB: ============== END OF LOAD BALANCING =============== 43393.9 LDB: =============== DONE WITH MIGRATION ================ 43393.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43394.3 LDB: Largest compute 3083 load 0.042594 is 13.0% of average load 0.328825 LDB: Average compute 0.011212 is 3.4% of average load 0.328825 LDB: TIME 43394.3 LOAD: AVG 0.328825 MAX 0.354157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43394.3 LOAD: AVG 0.328825 MAX 0.354157 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43394.3 LOAD: AVG 0.328825 MAX 0.346276 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43394.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43394.3 PRESSURE: 43366000 -664.335 -88.3474 -233.993 -88.3474 -741.111 10.5376 -233.993 10.5376 -287.282 GPRESSURE: 43366000 -613.022 -116.965 -63.1954 -5.97681 -687.686 29.9022 -471.876 150.112 -235.305 PRESSAVG: 43366000 53.4113 24.9411 19.3867 24.9411 -75.3569 -73.3992 19.3867 -73.3992 21.8911 GPRESSAVG: 43366000 50.8622 24.8538 20.3228 27.7009 -73.5335 -73.3745 20.0955 -71.4625 22.4487 TIMING: 43366000 CPU: 43394.2, 0.00918611/step Wall: 43394.2, 0.00918611/step, 16.928 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43366000 1913.9188 10558.9269 6896.6657 94.2269 -81222.4417 466.7290 0.0000 0.0000 24223.6525 -37068.3219 307.8373 -61291.9744 -36896.5268 310.8749 -564.2430 -512.0045 351271.2715 -0.0182 -0.0742 PRESSURE: 43366500 600.742 -125.383 270.844 -125.383 180.273 217.582 270.844 217.582 -2.55873 GPRESSURE: 43366500 587.456 -208.074 232.212 -141.46 138.213 329.009 325.188 201.463 52.4563 PRESSAVG: 43366500 45.7578 2.79737 -35.775 2.79737 -62.7721 10.8328 -35.775 10.8328 -14.8003 GPRESSAVG: 43366500 45.1539 3.40369 -35.8016 0.745106 -61.4822 10.3853 -34.4461 9.54612 -16.114 TIMING: 43366500 CPU: 43398.8, 0.00925315/step Wall: 43398.8, 0.00925314/step, 17.0502 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43366500 1950.8824 10413.9099 6885.6034 94.4465 -81503.6579 635.7624 0.0000 0.0000 24565.3714 -36957.6819 312.1799 -61523.0533 -36773.3577 310.4247 259.4853 259.3751 350231.5711 -10.6049 -10.8141 PRESSURE: 43367000 -557.584 226.947 -465.852 226.947 -476.223 -100.828 -465.852 -100.828 -45.7427 GPRESSURE: 43367000 -451.209 181.604 -462.819 238.074 -569.61 -38.5932 -463.294 -132.387 -44.5664 PRESSAVG: 43367000 -17.7983 54.4573 -38.2935 54.4573 -28.4822 17.3811 -38.2935 17.3811 7.3508 GPRESSAVG: 43367000 -17.9722 54.5096 -40.3371 56.3088 -29.1863 18.6364 -39.5951 16.8908 5.8333 TIMING: 43367000 CPU: 43403.5, 0.00922462/step Wall: 43403.5, 0.00922463/step, 16.9964 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43367000 1917.0817 10492.5673 6877.6140 90.4143 -81520.5900 587.9080 0.0000 0.0000 24275.6242 -37279.3804 308.4978 -61555.0046 -37100.4542 310.4548 -359.8501 -355.1284 350249.9092 -12.9766 -13.7751 LDB: ============= START OF LOAD BALANCING ============== 43408.7 LDB: ============== END OF LOAD BALANCING =============== 43408.7 LDB: =============== DONE WITH MIGRATION ================ 43408.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43409.1 LDB: Largest compute 666 load 0.040424 is 12.3% of average load 0.329884 LDB: Average compute 0.011233 is 3.4% of average load 0.329884 LDB: TIME 43409.1 LOAD: AVG 0.329884 MAX 0.352894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43409.1 LOAD: AVG 0.329884 MAX 0.352894 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43409.1 LOAD: AVG 0.329884 MAX 0.347433 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43409.1 LDB: =============== DONE WITH MIGRATION ================ 43409.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43367500 -217.838 175.886 235.212 175.886 -113.476 -223.276 235.212 -223.276 -61.8212 GPRESSURE: 43367500 -211.035 98.4322 134.918 243.703 -112.537 -314.388 141.819 -87.8836 49.6481 PRESSAVG: 43367500 25.726 26.1822 -5.07265 26.1822 -34.1482 13.7437 -5.07265 13.7437 -7.1432 GPRESSAVG: 43367500 26.621 26.1814 -4.2862 24.7003 -33.9701 12.6961 -7.48557 14.3894 -7.44993 TIMING: 43367500 CPU: 43408.1, 0.00929406/step Wall: 43408.1, 0.00929406/step, 17.123 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43367500 1973.4969 10290.3843 6954.1123 90.3548 -81607.1074 624.6767 0.0000 0.0000 24329.6670 -37344.4153 309.1846 -61674.0823 -37169.6800 309.5686 -131.0451 -91.3082 349437.0493 -5.1885 -4.9330 PRESSURE: 43368000 39.3133 -150.649 193.694 -150.649 436.388 -268.275 193.694 -268.275 159.071 GPRESSURE: 43368000 191.198 33.6396 180.245 -63.4998 446.476 -297.816 43.546 -247.985 100.05 PRESSAVG: 43368000 62.9255 64.0548 -12.1851 64.0548 -54.8517 -50.6151 -12.1851 -50.6151 -12.7691 GPRESSAVG: 43368000 63.5543 66.2147 -12.7197 64.8384 -55.584 -48.2128 -12.264 -51.8902 -12.7826 TIMING: 43368000 CPU: 43412.7, 0.00922866/step Wall: 43412.7, 0.00922866/step, 17.0012 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43368000 1870.7252 10412.5503 6872.4741 86.9343 -81835.3015 778.3970 0.0000 0.0000 24209.0631 -37605.1575 307.6519 -61814.2206 -37433.2104 309.1731 211.5909 245.9080 350344.7718 -1.5651 -1.6041 PRESSURE: 43368500 -153.644 237.457 -97.7644 237.457 -96.6878 -154.474 -97.7644 -154.474 329.834 GPRESSURE: 43368500 1.84724 313.512 -12.5328 47.2352 -159.003 -237.483 52.3352 -119.789 318.829 PRESSAVG: 43368500 56.2226 24.0676 -26.4142 24.0676 -38.2634 -21.7449 -26.4142 -21.7449 6.24968 GPRESSAVG: 43368500 56.2441 24.7541 -23.748 23.51 -39.1118 -21.9439 -29.197 -24.0215 5.77242 TIMING: 43368500 CPU: 43417.3, 0.00920989/step Wall: 43417.3, 0.00920989/step, 16.9654 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43368500 1904.2354 10561.8296 6905.8274 80.9931 -81792.5930 710.9366 0.0000 0.0000 24186.3202 -37442.4507 307.3629 -61628.7709 -37261.6408 309.2496 26.5006 53.8911 350361.8860 8.0696 7.6349 LDB: ============= START OF LOAD BALANCING ============== 43423.5 LDB: ============== END OF LOAD BALANCING =============== 43423.5 LDB: =============== DONE WITH MIGRATION ================ 43423.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43423.8 LDB: Largest compute 666 load 0.041680 is 12.7% of average load 0.327981 LDB: Average compute 0.011193 is 3.4% of average load 0.327981 LDB: TIME 43423.8 LOAD: AVG 0.327981 MAX 0.352582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43423.9 LOAD: AVG 0.327981 MAX 0.352582 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43423.9 LOAD: AVG 0.327981 MAX 0.345651 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43423.9 LDB: =============== DONE WITH MIGRATION ================ 43423.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43369000 611.761 -27.6995 250.135 -27.6995 68.6254 232.795 250.135 232.795 105.239 GPRESSURE: 43369000 617.614 -225.449 187.456 -31.3702 -3.15605 210.471 329.002 197.971 161.358 PRESSAVG: 43369000 50.4249 4.82742 46.6383 4.82742 -7.06553 -6.2765 46.6383 -6.2765 11.0217 GPRESSAVG: 43369000 51.6623 4.77648 45.3242 4.2401 -5.84166 -5.27821 46.4986 -4.93401 10.6206 TIMING: 43369000 CPU: 43422, 0.00926683/step Wall: 43422, 0.00926683/step, 17.069 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43369000 1877.3038 10604.9976 6907.1266 99.5003 -81640.0332 649.2972 0.0000 0.0000 24320.8959 -37180.9118 309.0731 -61501.8077 -37010.3258 310.2780 261.8752 258.6053 349334.5771 18.1270 18.8137 PRESSURE: 43369500 127.151 279.702 -175.123 279.702 53.6312 122.837 -175.123 122.837 368.333 GPRESSURE: 43369500 77.6049 174.343 -141.042 287.884 199.722 63.5422 21.281 -103.754 364.068 PRESSAVG: 43369500 56.6912 44.3834 3.11877 44.3834 -34.9 -6.19511 3.11877 -6.19511 28.3448 GPRESSAVG: 43369500 58.5933 43.4536 4.33281 44.9837 -34.8317 -5.46932 4.33828 -8.88322 26.5865 TIMING: 43369500 CPU: 43426.5, 0.00918528/step Wall: 43426.5, 0.00918528/step, 16.9175 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43369500 1878.2341 10476.2580 6962.5168 86.9654 -81286.1090 574.8959 0.0000 0.0000 24319.6951 -36987.5438 309.0578 -61307.2389 -36812.4970 310.6471 183.0387 213.7984 350098.6233 16.7120 16.7827 PRESSURE: 43370000 -71.6446 -325.312 -174.933 -325.312 -43.6508 -202.063 -174.933 -202.063 -45.6249 GPRESSURE: 43370000 34.8968 -291.241 -174.869 -252.62 -146.053 -63.5457 -161.818 -155.121 48.4717 PRESSAVG: 43370000 44.9259 27.2024 0.405669 27.2024 0.15965 14.7035 0.405669 14.7035 26.3905 GPRESSAVG: 43370000 43.5222 26.8147 1.196 27.1204 -0.623002 13.8055 0.987325 15.0962 26.0738 TIMING: 43370000 CPU: 43431.2, 0.00921133/step Wall: 43431.2, 0.00921133/step, 16.9642 hours remaining, 3901.652344 MB of memory 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 1910.5265 10482.6332 6896.2263 74.5864 -81347.2857 472.6037 0.0000 0.0000 24460.6955 -37050.0141 310.8497 -61510.7097 -36870.3642 310.7978 -53.6401 -20.8948 350045.9929 23.8254 22.9910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43370000 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: 43370500 -789.109 -145.445 82.5488 -145.445 -242.548 -45.0332 82.5488 -45.0332 -442.821 GPRESSURE: 43370500 -569.451 -150.558 140.121 -122.95 -250.05 -117.108 147.981 -36.9201 -497.742 PRESSAVG: 43370500 76.7705 -15.3812 57.1547 -15.3812 -82.5082 -36.6924 57.1547 -36.6924 43.7855 GPRESSAVG: 43370500 77.6542 -15.7751 56.2403 -15.0473 -82.1365 -36.1175 57.13 -37.8575 43.9114 TIMING: 43370500 CPU: 43435.8, 0.00927122/step Wall: 43435.8, 0.00927122/step, 17.0732 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43370500 1909.9843 10524.6923 6854.1586 88.3824 -81170.7892 360.5919 0.0000 0.0000 24519.6128 -36913.3670 311.5984 -61432.9798 -36747.5605 309.7315 -491.4925 -439.0812 349609.6456 12.6826 13.1431 LDB: ============= START OF LOAD BALANCING ============== 43438.2 LDB: ============== END OF LOAD BALANCING =============== 43438.2 LDB: =============== DONE WITH MIGRATION ================ 43438.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43438.6 LDB: Largest compute 454 load 0.042086 is 12.8% of average load 0.328788 LDB: Average compute 0.011268 is 3.4% of average load 0.328788 LDB: TIME 43438.6 LOAD: AVG 0.328788 MAX 0.35445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43438.6 LOAD: AVG 0.328788 MAX 0.35445 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43438.6 LOAD: AVG 0.328788 MAX 0.34649 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43438.6 LDB: =============== DONE WITH MIGRATION ================ 43438.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43371000 -22.5436 -93.4152 23.7608 -93.4152 -431.353 468.591 23.7608 468.591 -195.851 GPRESSURE: 43371000 -65.0932 -196.004 47.6117 73.2587 -358.849 492.61 208.734 441.454 -182.817 PRESSAVG: 43371000 10.9177 49.9631 -3.85039 49.9631 -35.7624 -4.80041 -3.85039 -4.80041 -11.386 GPRESSAVG: 43371000 9.55566 49.5144 -3.60453 49.835 -36.4971 -6.5288 -1.72867 -4.45057 -13.1024 TIMING: 43371000 CPU: 43440.4, 0.00924733/step Wall: 43440.4, 0.00924733/step, 17.0279 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43371000 1900.7675 10619.1629 6916.8242 82.5433 -81477.1843 545.3600 0.0000 0.0000 24047.0713 -37365.4553 305.5933 -61412.5266 -37200.6825 309.6274 -216.5826 -202.2530 350735.9222 -12.0769 -13.3479 PRESSURE: 43371500 -46.3975 228.761 144.871 228.761 -140.597 123.014 144.871 123.014 541.615 GPRESSURE: 43371500 48.0322 142.036 195.495 42.7149 -16.0477 111.696 134.34 -55.9419 386.572 PRESSAVG: 43371500 5.13343 -21.5536 -19.1036 -21.5536 -20.2027 52.4385 -19.1036 52.4385 1.30707 GPRESSAVG: 43371500 7.13772 -23.1182 -18.1566 -19.1652 -20.2121 53.1044 -20.6207 51.8839 0.237168 TIMING: 43371500 CPU: 43445, 0.00926555/step Wall: 43445, 0.00926555/step, 17.0602 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43371500 1949.8060 10402.6580 6934.8683 75.7097 -81849.7220 697.4292 0.0000 0.0000 24403.9604 -37385.2904 310.1287 -61789.2508 -37205.2002 309.3378 118.2068 139.5189 348251.7857 -4.5874 -4.2791 PRESSURE: 43372000 -187.114 -3.96481 162.254 -3.96481 93.9241 -61.9696 162.254 -61.9696 -62.6532 GPRESSURE: 43372000 -98.8425 18.4605 37.0332 -10.3034 175.499 -44.4413 202.754 13.6068 -90.4982 PRESSAVG: 43372000 -13.7931 -3.08821 -12.6897 -3.08821 -3.66774 0.391713 -12.6897 0.391713 5.88288 GPRESSAVG: 43372000 -13.2256 -3.5684 -11.9505 -3.23751 -4.13633 -0.915909 -12.5056 1.34444 7.50576 TIMING: 43372000 CPU: 43449.7, 0.00927751/step Wall: 43449.7, 0.00927751/step, 17.0809 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43372000 1906.2867 10424.7522 6923.2478 84.7249 -81382.3744 538.0763 0.0000 0.0000 24397.9718 -37107.3146 310.0526 -61505.2865 -36941.9323 309.7689 -51.9476 -4.6138 349054.6617 -3.8593 -3.2854 LDB: ============= START OF LOAD BALANCING ============== 43453.1 LDB: ============== END OF LOAD BALANCING =============== 43453.1 LDB: =============== DONE WITH MIGRATION ================ 43453.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43453.4 LDB: Largest compute 798 load 0.041526 is 12.6% of average load 0.330279 LDB: Average compute 0.011239 is 3.4% of average load 0.330279 LDB: TIME 43453.4 LOAD: AVG 0.330279 MAX 0.361895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43453.4 LOAD: AVG 0.330279 MAX 0.361895 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43453.5 LOAD: AVG 0.330279 MAX 0.347281 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43453.5 LDB: =============== DONE WITH MIGRATION ================ 43453.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43372500 179.727 -99.7092 -143.263 -99.7092 461.044 -388.597 -143.263 -388.597 384.014 GPRESSURE: 43372500 302.294 -198.011 -145.217 145.448 476.146 -260.244 -50.1123 -488.196 359.933 PRESSAVG: 43372500 -0.865208 29.2165 -31.2136 29.2165 -66.441 -17.103 -31.2136 -17.103 17.9657 GPRESSAVG: 43372500 -0.870343 29.9706 -31.4385 29.3975 -65.5275 -19.4565 -31.6647 -15.8618 16.8316 TIMING: 43372500 CPU: 43454.3, 0.00927396/step Wall: 43454.3, 0.00927396/step, 17.0731 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43372500 1913.6716 10350.9158 6916.8321 85.0596 -81991.1356 858.8231 0.0000 0.0000 24426.1011 -37439.7323 310.4101 -61865.8334 -37259.6798 309.1426 341.5951 379.4575 348925.3632 -16.4469 -16.5221 PRESSURE: 43373000 -389.131 -14.928 -119.509 -14.928 -639.427 -221.898 -119.509 -221.898 -427.063 GPRESSURE: 43373000 -541.404 -142.296 34.5125 -196.971 -553.951 -164.945 -97.6552 -137.892 -367.433 PRESSAVG: 43373000 -22.6975 -41.997 -36.4177 -41.997 15.5364 -28.0444 -36.4177 -28.0444 29.6697 GPRESSAVG: 43373000 -24.3677 -42.3407 -35.8012 -42.0276 15.312 -28.187 -35.3031 -28.6475 28.81 TIMING: 43373000 CPU: 43458.9, 0.00924235/step Wall: 43458.9, 0.00924234/step, 17.0136 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43373000 1930.9857 10406.8749 6912.2707 94.7099 -81265.9811 453.7891 0.0000 0.0000 24379.5882 -37087.7626 309.8190 -61467.3508 -36914.8256 309.2614 -485.2069 -487.5963 350615.8539 7.5028 6.5847 PRESSURE: 43373500 -563.811 100.93 -249.075 100.93 -624.03 2.55366 -249.075 2.55366 -457.124 GPRESSURE: 43373500 -552.039 36.936 -100.438 -77.5225 -583.908 -73.116 -238.3 -0.918753 -419.841 PRESSAVG: 43373500 24.7148 -24.0142 31.1913 -24.0142 -0.765112 -63.2254 31.1913 -63.2254 -24.3743 GPRESSAVG: 43373500 25.6971 -25.289 30.207 -23.1441 0.471807 -63.6649 33.6703 -62.153 -24.8215 TIMING: 43373500 CPU: 43463.6, 0.00925036/step Wall: 43463.6, 0.00925036/step, 17.0271 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43373500 1977.4477 10396.0454 6943.7736 95.4686 -80872.4965 200.2474 0.0000 0.0000 24308.1204 -36951.3935 308.9108 -61259.5139 -36773.8280 311.1319 -548.3216 -518.5963 350575.5892 -0.1416 0.4491 LDB: ============= START OF LOAD BALANCING ============== 43467.9 LDB: ============== END OF LOAD BALANCING =============== 43467.9 LDB: =============== DONE WITH MIGRATION ================ 43467.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43468.3 LDB: Largest compute 798 load 0.044358 is 13.5% of average load 0.329393 LDB: Average compute 0.011263 is 3.4% of average load 0.329393 LDB: TIME 43468.3 LOAD: AVG 0.329393 MAX 0.358064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43468.3 LOAD: AVG 0.329393 MAX 0.358064 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43468.3 LOAD: AVG 0.329393 MAX 0.346758 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43468.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43468.3 PRESSURE: 43374000 252.996 -36.664 182.115 -36.664 565.773 327.698 182.115 327.698 190.258 GPRESSURE: 43374000 316.569 -11.5984 290.511 -74.0999 451.639 347.441 157.426 65.2158 232.811 PRESSAVG: 43374000 57.936 -20.2992 -14.6528 -20.2992 -59.1934 9.8648 -14.6528 9.8648 -2.93383 GPRESSAVG: 43374000 56.4547 -18.8452 -15.7534 -20.5971 -59.8877 10.8967 -13.8873 7.65524 -1.06222 TIMING: 43374000 CPU: 43468.2, 0.00926148/step Wall: 43468.2, 0.00926148/step, 17.0463 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43374000 1892.1940 10393.1077 6946.5938 87.2748 -81668.2559 819.1883 0.0000 0.0000 24524.1650 -37005.7323 311.6563 -61529.8972 -36824.7801 310.4075 336.3423 333.6730 349526.0569 -1.3971 -1.4984 PRESSURE: 43374500 -135.937 121.305 -220.279 121.305 4.81533 152.559 -220.279 152.559 -64.2164 GPRESSURE: 43374500 -142.15 136.524 -401.279 107.425 2.88656 243.709 -171.274 127.029 -39.0828 PRESSAVG: 43374500 -19.9658 1.72039 -17.099 1.72039 0.332741 31.1407 -17.099 31.1407 -17.4884 GPRESSAVG: 43374500 -19.9466 0.0158673 -17.2323 0.70961 -2.50822 31.4507 -19.1235 30.8293 -17.7987 TIMING: 43374500 CPU: 43472.8, 0.00926428/step Wall: 43472.8, 0.00926428/step, 17.0501 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43374500 1912.6198 10564.2597 6942.2982 95.0049 -81750.0275 759.5091 0.0000 0.0000 24360.7152 -37115.6205 309.5791 -61476.3357 -36939.1148 309.7178 -65.1126 -59.4489 350072.3652 -12.3738 -13.4178 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 -123.002 125.35 -274.612 125.35 62.4101 -126.715 -274.612 -126.715 -293.145 GPRESSURE: 43375000 -122.16 75.2325 -134.575 210.176 -5.16574 122.366 -161.676 -198.527 -185.493 PRESSAVG: 43375000 -10.7025 12.3602 27.9614 12.3602 2.39345 20.5652 27.9614 20.5652 8.46461 GPRESSAVG: 43375000 -8.30304 12.8627 27.8308 12.8128 2.07789 19.6355 30.1022 21.2013 7.62435 TIMING: 43375000 CPU: 43477.5, 0.00925744/step Wall: 43477.5, 0.00925744/step, 17.0363 hours remaining, 3901.652344 MB of memory 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 1937.2276 10301.2025 6881.5926 98.0374 -81486.4182 677.8612 0.0000 0.0000 24457.1788 -37133.3181 310.8050 -61590.4969 -36950.6199 309.5567 -117.9123 -104.2730 351185.2795 0.0519 0.4664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43375000 LDB: ============= START OF LOAD BALANCING ============== 43482.7 LDB: ============== END OF LOAD BALANCING =============== 43482.7 LDB: =============== DONE WITH MIGRATION ================ 43482.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43483.1 LDB: Largest compute 454 load 0.043245 is 13.1% of average load 0.329925 LDB: Average compute 0.011251 is 3.4% of average load 0.329925 LDB: TIME 43483.1 LOAD: AVG 0.329925 MAX 0.351121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43483.1 LOAD: AVG 0.329925 MAX 0.351121 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43483.1 LOAD: AVG 0.329925 MAX 0.347868 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43483.1 LDB: =============== DONE WITH MIGRATION ================ 43483.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43375500 75.4922 35.9648 233.458 35.9648 -259.606 -148.556 233.458 -148.556 -23.591 GPRESSURE: 43375500 111.247 117.067 127.985 217.939 -159.988 -168.05 7.67413 -293.837 -89.9625 PRESSAVG: 43375500 -33.7335 -11.0001 14.2336 -11.0001 -25.9697 -6.83154 14.2336 -6.83154 10.7284 GPRESSAVG: 43375500 -34.2081 -10.4028 15.7984 -10.3105 -23.861 -8.38661 14.1178 -5.82664 10.373 TIMING: 43375500 CPU: 43482.1, 0.00921127/step Wall: 43482.1, 0.00921127/step, 16.95 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43375500 1890.8704 10387.1057 6921.5619 101.6012 -81748.9809 635.2712 0.0000 0.0000 24622.0579 -37190.5125 312.9003 -61812.5704 -37010.1882 310.5811 -69.2349 -46.2343 348483.2138 -16.3249 -15.8987 PRESSURE: 43376000 282.257 270.373 145.38 270.373 553.179 96.7262 145.38 96.7262 129.452 GPRESSURE: 43376000 251.931 163.181 125.287 308.488 615.879 32.4793 205.291 165.069 137.051 PRESSAVG: 43376000 22.6132 -56.5012 12.7403 -56.5012 -38.9299 21.5375 12.7403 21.5375 -7.55191 GPRESSAVG: 43376000 24.9533 -55.0281 12.3614 -57.4784 -39.4026 21.3993 13.3249 21.3368 -7.28844 TIMING: 43376000 CPU: 43486.7, 0.00919167/step Wall: 43486.7, 0.00919167/step, 16.9127 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43376000 1883.0981 10505.8776 6890.5147 73.6810 -81438.4514 576.9563 0.0000 0.0000 24537.2971 -36971.0266 311.8232 -61508.3236 -36790.3367 310.2210 321.6294 334.9540 349812.1195 -7.9562 -7.2459 PRESSURE: 43376500 -358.365 0.248939 -342.233 0.248939 -50.711 -220.491 -342.233 -220.491 -397.413 GPRESSURE: 43376500 -290.008 -150.685 -272.262 153.244 -64.1844 -113.145 -429.121 -77.3435 -461.307 PRESSAVG: 43376500 38.1965 -21.0471 67.88 -21.0471 29.2973 28.769 67.88 28.769 14.851 GPRESSAVG: 43376500 37.0145 -22.053 66.5341 -18.9349 30.5943 29.022 70.0649 27.1434 13.789 TIMING: 43376500 CPU: 43491.3, 0.00922438/step Wall: 43491.3, 0.00922438/step, 16.9716 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43376500 1934.4218 10539.0414 6956.1136 82.4378 -81309.9211 464.4873 0.0000 0.0000 24337.3156 -36996.1036 309.2818 -61333.4193 -36824.1954 310.5369 -268.8294 -271.8331 350259.2680 27.4483 27.1326 LDB: ============= START OF LOAD BALANCING ============== 43497.4 LDB: ============== END OF LOAD BALANCING =============== 43497.4 LDB: =============== DONE WITH MIGRATION ================ 43497.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43497.8 LDB: Largest compute 454 load 0.047377 is 14.4% of average load 0.328389 LDB: Average compute 0.011228 is 3.4% of average load 0.328389 LDB: TIME 43497.8 LOAD: AVG 0.328389 MAX 0.360368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43497.8 LOAD: AVG 0.328389 MAX 0.360368 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43497.8 LOAD: AVG 0.328389 MAX 0.345326 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43497.8 LDB: =============== DONE WITH MIGRATION ================ 43497.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43377000 425.392 76.5802 388.762 76.5802 -490.02 152.656 388.762 152.656 -231.947 GPRESSURE: 43377000 417.612 -27.1385 350.678 123.978 -400.356 280.157 390.298 -80.4921 -169.379 PRESSAVG: 43377000 65.2494 -76.4178 -10.9582 -76.4178 -62.473 43.8242 -10.9582 43.8242 28.8674 GPRESSAVG: 43377000 65.972 -77.1961 -9.885 -77.8917 -65.2743 44.2543 -12.7661 43.5862 29.4279 TIMING: 43377000 CPU: 43495.9, 0.0092858/step Wall: 43495.9, 0.0092858/step, 17.0833 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43377000 1935.1775 10322.9037 6892.3511 77.1220 -81453.9273 740.6269 0.0000 0.0000 24409.4470 -37076.2992 310.1984 -61485.7462 -36900.6969 310.1942 -98.8585 -50.7074 350616.2497 10.5480 10.0419 PRESSURE: 43377500 178.125 5.84245 292.239 5.84245 -83.1877 174.79 292.239 174.79 125.999 GPRESSURE: 43377500 43.2004 -9.71241 187.109 13.7895 -60.4467 134.254 333.105 265.836 244.579 PRESSAVG: 43377500 2.22218 11.7502 -10.6738 11.7502 -40.3333 -15.2796 -10.6738 -15.2796 -25.7749 GPRESSAVG: 43377500 0.265646 9.26538 -12.6402 12.3865 -40.8075 -15.3997 -9.33146 -16.0875 -25.8278 TIMING: 43377500 CPU: 43500.5, 0.00923069/step Wall: 43500.5, 0.00923069/step, 16.9806 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43377500 1864.3705 10481.3232 6890.2114 78.9624 -81366.6821 526.0000 0.0000 0.0000 24500.1684 -37025.6461 311.3513 -61525.8145 -36840.5025 310.4472 73.6453 75.7776 350762.1188 -21.2953 -22.1232 PRESSURE: 43378000 -155.023 -208.547 -211.443 -208.547 -532.273 -235.441 -211.443 -235.441 -623.082 GPRESSURE: 43378000 -66.8166 -246.972 -264.887 -219.776 -549.943 -97.152 -198.348 -368.751 -715.596 PRESSAVG: 43378000 53.5161 -7.95783 -28.9869 -7.95783 -8.11825 1.33395 -28.9869 1.33395 -7.50877 GPRESSAVG: 43378000 54.148 -8.86286 -28.7232 -8.58724 -6.56501 3.14631 -26.9817 3.02358 -7.73419 TIMING: 43378000 CPU: 43505.1, 0.00922083/step Wall: 43505.1, 0.00922083/step, 16.9612 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43378000 1882.1058 10291.1583 6928.0198 84.8325 -81466.6632 576.4325 0.0000 0.0000 24590.1247 -37113.9896 312.4945 -61704.1143 -36930.0672 310.1245 -436.7927 -444.1184 351258.0693 12.6297 13.2829 PRESSURE: 43378500 -464.435 -60.8289 126.44 -60.8289 -230.043 -77.0366 126.44 -77.0366 -319.696 GPRESSURE: 43378500 -344.023 28.7963 54.4245 -142.236 -266.216 -95.9714 -51.0768 -95.4665 -352.67 PRESSAVG: 43378500 -36.2344 -4.76545 -103.791 -4.76545 3.09604 -2.69325 -103.791 -2.69325 -6.16869 GPRESSAVG: 43378500 -39.1276 -5.34564 -103.404 -5.50681 3.21031 -3.16237 -104.189 -3.38051 -4.86359 TIMING: 43378500 CPU: 43509.8, 0.0092817/step Wall: 43509.8, 0.0092817/step, 17.0719 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43378500 1900.6589 10568.4248 6908.5764 93.9091 -80977.9521 333.8429 0.0000 0.0000 24395.7677 -36776.7723 310.0246 -61172.5400 -36604.0559 310.8041 -338.0580 -320.9698 352224.2534 -13.1024 -13.5936 LDB: ============= START OF LOAD BALANCING ============== 43512.2 LDB: ============== END OF LOAD BALANCING =============== 43512.2 LDB: =============== DONE WITH MIGRATION ================ 43512.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43512.6 LDB: Largest compute 666 load 0.042346 is 13.0% of average load 0.326757 LDB: Average compute 0.011198 is 3.4% of average load 0.326757 LDB: TIME 43512.6 LOAD: AVG 0.326757 MAX 0.353755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43512.6 LOAD: AVG 0.326757 MAX 0.353755 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43512.6 LOAD: AVG 0.326757 MAX 0.344234 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43512.6 LDB: =============== DONE WITH MIGRATION ================ 43512.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43379000 -303.551 209.712 275.58 209.712 162.859 -188.024 275.58 -188.024 -452.089 GPRESSURE: 43379000 -218.035 66.4015 178.034 148.311 243.107 -244.086 112.853 10.5303 -519.17 PRESSAVG: 43379000 27.5338 -8.08287 -54.5129 -8.08287 -49.2381 21.5632 -54.5129 21.5632 -1.24233 GPRESSAVG: 43379000 28.5021 -8.93981 -53.7687 -8.68368 -50.0545 20.1835 -52.6131 22.4431 -2.29553 TIMING: 43379000 CPU: 43514.4, 0.00926338/step Wall: 43514.4, 0.00926338/step, 17.0369 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43379000 1971.5254 10445.1374 6897.2901 102.9339 -81069.9959 492.9819 0.0000 0.0000 24561.8539 -36598.2734 312.1352 -61160.1272 -36426.3051 311.9437 -197.5935 -164.6994 352047.4009 -7.6489 -7.9493 PRESSURE: 43379500 -162.119 -233.84 311.412 -233.84 145.893 -127.134 311.412 -127.134 -438.78 GPRESSURE: 43379500 -44.4323 -194.332 246.306 -271.175 -21.1534 -122.238 244.465 -181.391 -318.4 PRESSAVG: 43379500 45.3806 -14.651 -54.9951 -14.651 -87.6825 -48.6981 -54.9951 -48.6981 -13.7318 GPRESSAVG: 43379500 44.6614 -14.2934 -55.2949 -13.8081 -88.1515 -46.7255 -54.8448 -48.2763 -13.6403 TIMING: 43379500 CPU: 43519, 0.00922929/step Wall: 43519, 0.00922929/step, 16.9729 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43379500 1956.0421 10458.0861 6862.7722 88.3123 -81097.0449 521.0896 0.0000 0.0000 24404.6069 -36806.1357 310.1369 -61210.7425 -36626.0437 311.4415 -151.6689 -127.9951 351714.5470 -18.6779 -19.0435 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 -228.464 -39.8385 -137.544 -39.8385 -192.636 172.655 -137.544 172.655 -224.168 GPRESSURE: 43380000 -148.093 15.8306 -135.72 -24.9662 -183.347 19.7577 -116.029 159.233 -211.064 PRESSAVG: 43380000 43.0948 10.6398 -15.6465 10.6398 -0.732107 -13.3017 -15.6465 -13.3017 -11.9678 GPRESSAVG: 43380000 45.5634 13.1501 -15.3949 12.2315 -1.39948 -12.6847 -15.5772 -13.6712 -12.3163 TIMING: 43380000 CPU: 43523.7, 0.00932564/step Wall: 43523.7, 0.00932564/step, 17.1488 hours remaining, 3901.652344 MB of memory 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 1916.9607 10436.6886 6888.8433 84.1009 -81261.3907 606.0086 0.0000 0.0000 24363.3426 -36965.4460 309.6125 -61328.7886 -36788.5880 310.8263 -215.0894 -180.8345 350645.5079 10.1316 10.6159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43380000 LDB: ============= START OF LOAD BALANCING ============== 43527.1 LDB: ============== END OF LOAD BALANCING =============== 43527.1 LDB: =============== DONE WITH MIGRATION ================ 43527.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43527.5 LDB: Largest compute 732 load 0.045040 is 13.7% of average load 0.328409 LDB: Average compute 0.011224 is 3.4% of average load 0.328409 LDB: TIME 43527.5 LOAD: AVG 0.328409 MAX 0.354064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43527.5 LOAD: AVG 0.328409 MAX 0.354064 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43527.5 LOAD: AVG 0.328409 MAX 0.346012 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43527.5 LDB: =============== DONE WITH MIGRATION ================ 43527.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43380500 -5.08509 -138.659 -136.471 -138.659 392.285 -70.9291 -136.471 -70.9291 397.926 GPRESSURE: 43380500 140.887 -180.827 -19.7415 -122.599 387.769 -72.9814 -217.206 -99.9093 273.336 PRESSAVG: 43380500 -29.8052 -21.0841 -12.369 -21.0841 -29.2177 16.2753 -12.369 16.2753 -2.29873 GPRESSAVG: 43380500 -30.9851 -20.2442 -12.1195 -20.7484 -29.385 14.5545 -10.0294 18.105 -1.67095 TIMING: 43380500 CPU: 43528.3, 0.00926772/step Wall: 43528.3, 0.00926773/step, 17.041 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43380500 1869.5160 10447.9258 6839.4690 104.4009 -81425.0100 783.9970 0.0000 0.0000 24465.4049 -36914.2963 310.9095 -61379.7012 -36735.4131 310.2425 261.7086 267.3304 351117.1489 -20.4405 -20.6804 PRESSURE: 43381000 -189.233 -251.623 499.762 -251.623 94.5957 346.25 499.762 346.25 170.548 GPRESSURE: 43381000 -200.878 -120.607 279.272 -213.644 152.917 222.256 475.182 165.238 148.985 PRESSAVG: 43381000 1.26413 -12.4218 -38.0487 -12.4218 26.9772 -25.5684 -38.0487 -25.5684 -31.4149 GPRESSAVG: 43381000 1.36711 -12.6096 -38.7469 -12.9709 27.9915 -25.4285 -38.7731 -26.9062 -31.1358 TIMING: 43381000 CPU: 43532.9, 0.00923951/step Wall: 43532.9, 0.00923951/step, 16.9879 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43381000 1841.1667 10410.9664 6843.8765 87.7207 -81401.1919 532.6894 0.0000 0.0000 24448.9731 -37235.7991 310.7007 -61684.7721 -37059.0160 309.2347 25.3033 33.6746 350355.5576 -1.0579 -0.5924 PRESSURE: 43381500 162.262 33.2832 169.644 33.2832 -13.2137 -275.802 169.644 -275.802 681.906 GPRESSURE: 43381500 188.638 114.427 310.801 -155.946 128.189 -122.016 -37.6974 -354.313 530.968 PRESSAVG: 43381500 -56.8997 36.8249 14.1958 36.8249 32.6865 -55.07 14.1958 -55.07 -8.48542 GPRESSAVG: 43381500 -56.1337 37.0589 16.0891 37.616 33.9934 -54.4782 15.2902 -54.1817 -7.50732 TIMING: 43381500 CPU: 43537.5, 0.00918744/step Wall: 43537.5, 0.00918744/step, 16.8909 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43381500 1907.7903 10657.4717 6833.9343 81.9592 -81803.4571 777.7712 0.0000 0.0000 24318.7142 -37225.8162 309.0454 -61544.5303 -37052.6522 309.7168 276.9847 282.5981 349068.4715 -10.8995 -9.8825 LDB: ============= START OF LOAD BALANCING ============== 43541.8 LDB: ============== END OF LOAD BALANCING =============== 43541.8 LDB: =============== DONE WITH MIGRATION ================ 43541.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43542.2 LDB: Largest compute 732 load 0.045342 is 13.8% of average load 0.328800 LDB: Average compute 0.011257 is 3.4% of average load 0.328800 LDB: TIME 43542.2 LOAD: AVG 0.3288 MAX 0.349951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43542.2 LOAD: AVG 0.3288 MAX 0.349951 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43542.2 LOAD: AVG 0.3288 MAX 0.345951 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43542.2 LDB: =============== DONE WITH MIGRATION ================ 43542.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43382000 -255.76 29.8063 207.729 29.8063 -17.9155 -272.677 207.729 -272.677 -198.035 GPRESSURE: 43382000 -204.032 172.688 235.443 -81.8559 -103.805 -283.2 134.427 -314.054 -217.728 PRESSAVG: 43382000 41.7036 17.2116 1.93436 17.2116 -38.283 -19.6053 1.93436 -19.6053 -13.2868 GPRESSAVG: 43382000 41.8801 17.8509 0.949107 15.5403 -37.2608 -21.0552 1.95899 -18.8654 -13.2383 TIMING: 43382000 CPU: 43542.2, 0.00924655/step Wall: 43542.2, 0.00924655/step, 16.9982 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43382000 1886.8969 10509.2751 6887.0522 75.6973 -81638.9742 685.7215 0.0000 0.0000 24404.4674 -37189.8637 310.1351 -61594.3312 -37005.6926 310.0055 -157.2369 -175.1884 350396.6602 -3.2887 -2.8730 PRESSURE: 43382500 155.937 -246.36 -14.407 -246.36 -232.268 -195.411 -14.407 -195.411 123.326 GPRESSURE: 43382500 232.511 -85.9791 -45.9651 -169.503 -299.024 -109.376 -98.2515 -263.662 142.229 PRESSAVG: 43382500 27.3776 26.9013 -64.9381 26.9013 -61.1192 -30.1765 -64.9381 -30.1765 -31.0404 GPRESSAVG: 43382500 25.424 28.0027 -64.6375 28.7199 -59.8152 -30.5439 -65.0607 -29.7652 -28.8874 TIMING: 43382500 CPU: 43546.8, 0.00921541/step Wall: 43546.8, 0.00921541/step, 16.9397 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43382500 1900.6687 10510.3735 6921.6376 90.3773 -81436.7059 569.4849 0.0000 0.0000 24355.1507 -37089.0132 309.5084 -61444.1639 -36924.1415 309.0745 15.6648 25.2389 348572.5621 -21.5940 -21.0929 PRESSURE: 43383000 -269.5 79.1984 3.48513 79.1984 -798.538 275.165 3.48513 275.165 -163.397 GPRESSURE: 43383000 -314.746 -65.9866 -12.8654 158.696 -791.191 1.11838 -46.7123 229.376 -15.8763 PRESSAVG: 43383000 -29.4222 -3.12625 -22.6402 -3.12625 -53.9967 -63.0105 -22.6402 -63.0105 26.6225 GPRESSAVG: 43383000 -29.7458 -3.98755 -22.7707 -3.57125 -53.9586 -64.253 -22.0023 -60.5013 26.6273 TIMING: 43383000 CPU: 43551.4, 0.00920142/step Wall: 43551.4, 0.00920142/step, 16.9127 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43383000 1880.1871 10434.0384 6888.3930 86.5939 -81542.1696 695.7783 0.0000 0.0000 24555.2251 -37001.9538 312.0510 -61557.1789 -36819.9855 310.2312 -410.4785 -373.9377 349699.3655 -18.9322 -19.0257 LDB: ============= START OF LOAD BALANCING ============== 43556.6 LDB: ============== END OF LOAD BALANCING =============== 43556.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43556.6 LDB: ============= START OF LOAD BALANCING ============== 43557 LDB: Largest compute 1404 load 0.043568 is 13.2% of average load 0.329469 LDB: Average compute 0.011259 is 3.4% of average load 0.329469 LDB: TIME 43557 LOAD: AVG 0.329469 MAX 0.356206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43557 LOAD: AVG 0.329469 MAX 0.356206 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43557 LOAD: AVG 0.329469 MAX 0.347294 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43557 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43557 PRESSURE: 43383500 98.6539 -75.854 -42.896 -75.854 -50.5006 224.199 -42.896 224.199 -696.276 GPRESSURE: 43383500 73.949 13.1001 66.1209 -98.6201 -74.1872 260.651 -96.1489 107.016 -636.139 PRESSAVG: 43383500 58.1992 -0.704568 -1.4411 -0.704568 -30.9842 18.3233 -1.4411 18.3233 5.76788 GPRESSAVG: 43383500 58.1891 -1.26657 -1.52185 1.81765 -30.1157 19.5935 -0.258106 16.486 7.21343 TIMING: 43383500 CPU: 43556, 0.00925491/step Wall: 43556, 0.00925491/step, 17.0097 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43383500 1907.7302 10499.7814 6918.6765 88.4888 -80875.6690 495.4723 0.0000 0.0000 24344.9000 -36620.6199 309.3782 -60965.5199 -36447.1886 310.8382 -216.0409 -212.1259 352856.9224 10.9943 11.7623 PRESSURE: 43384000 -451.261 10.3881 -147.64 10.3881 68.3878 491.415 -147.64 491.415 -6.6119 GPRESSURE: 43384000 -261.963 78.5981 -118.112 -98.5771 55.5929 460.918 -111.389 333.401 -79.3224 PRESSAVG: 43384000 -7.627 19.643 0.923966 19.643 -24.0439 0.242142 0.923966 0.242142 -4.93856 GPRESSAVG: 43384000 -7.03812 19.7142 2.32357 20.7385 -24.168 0.247001 0.987033 0.734225 -3.69749 TIMING: 43384000 CPU: 43560.7, 0.00931298/step Wall: 43560.7, 0.00931298/step, 17.1152 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43384000 1919.8621 10500.4057 6911.1245 92.8721 -81075.7823 562.2593 0.0000 0.0000 24530.3501 -36558.9084 311.7349 -61089.2586 -36381.2619 311.9873 -129.8282 -95.2309 350365.1452 -12.2032 -11.6345 PRESSURE: 43384500 244.932 150.346 -119.491 150.346 257.283 -275.709 -119.491 -275.709 368.772 GPRESSURE: 43384500 173.564 289.067 -21.6924 161.6 351.168 -262.945 -40.3067 -371.468 316.545 PRESSAVG: 43384500 62.6782 14.1272 26.5854 14.1272 -28.8423 25.9703 26.5854 25.9703 -2.81351 GPRESSAVG: 43384500 62.5038 14.4035 27.6699 14.457 -29.1022 26.2049 26.2855 26.2846 -3.1979 TIMING: 43384500 CPU: 43565.3, 0.00927686/step Wall: 43565.3, 0.00927686/step, 17.0475 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43384500 1861.4586 10437.6136 6918.6578 85.9920 -81464.7685 609.0339 0.0000 0.0000 24482.5121 -37069.5005 311.1269 -61552.0125 -36882.9739 311.6507 290.3291 280.4255 349089.3734 10.3408 10.0679 LDB: ============= START OF LOAD BALANCING ============== 43571.4 LDB: ============== END OF LOAD BALANCING =============== 43571.4 LDB: =============== DONE WITH MIGRATION ================ 43571.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43571.8 LDB: Largest compute 3083 load 0.043022 is 13.1% of average load 0.328951 LDB: Average compute 0.011215 is 3.4% of average load 0.328951 LDB: TIME 43571.8 LOAD: AVG 0.328951 MAX 0.352992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43571.8 LOAD: AVG 0.328951 MAX 0.352992 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43571.8 LOAD: AVG 0.328951 MAX 0.346182 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43571.8 LDB: =============== DONE WITH MIGRATION ================ 43571.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43385000 WRITING COORDINATES TO RESTART FILE AT STEP 43385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43385000 654.266 15.0183 -177.247 15.0183 -46.4994 -124.424 -177.247 -124.424 413.738 GPRESSURE: 43385000 538.99 171.113 -165.357 65.2235 96.4739 -62.2695 -141.275 -74.4131 500.363 PRESSAVG: 43385000 15.3996 -6.61221 -22.3985 -6.61221 -50.0614 77.8847 -22.3985 77.8847 -5.1121 GPRESSAVG: 43385000 15.7736 -7.17411 -22.9573 -5.65302 -49.7701 76.4956 -22.6339 78.8613 -6.39394 TIMING: 43385000 CPU: 43570, 0.00932495/step Wall: 43570, 0.00932495/step, 17.1346 hours remaining, 3901.652344 MB of memory 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 1886.2446 10330.7010 6886.7093 88.2832 -81405.6173 684.3592 0.0000 0.0000 24381.8454 -37147.4744 309.8477 -61529.3199 -36974.3621 310.1717 340.5015 378.6089 350388.1272 -13.2580 -13.4635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43385000 PRESSURE: 43385500 -390.548 -94.5233 -478.696 -94.5233 184.749 -58.0668 -478.696 -58.0668 635.995 GPRESSURE: 43385500 -328.959 39.1034 -374.678 -12.0729 124.374 108.994 -369.543 -14.3792 680.608 PRESSAVG: 43385500 -77.9074 35.8711 -73.2935 35.8711 73.4995 -22.0421 -73.2935 -22.0421 7.56172 GPRESSAVG: 43385500 -77.1062 35.7725 -72.4551 34.8223 74.6425 -20.1528 -72.9368 -20.0108 6.09519 TIMING: 43385500 CPU: 43574.6, 0.00924124/step Wall: 43574.6, 0.00924124/step, 16.9795 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43385500 1831.2362 10422.7259 6909.8605 93.3917 -81269.1578 465.6704 0.0000 0.0000 24433.5586 -37112.7146 310.5048 -61546.2732 -36927.2272 310.2092 143.3990 158.6740 349032.3319 1.0513 1.2105 PRESSURE: 43386000 27.9828 665.574 -122.477 665.574 110.392 0.685524 -122.477 0.685524 203.257 GPRESSURE: 43386000 -49.262 577.634 -67.4146 566.014 113.734 -74.8149 -113.402 -31.1749 314.032 PRESSAVG: 43386000 44.5673 12.1234 -47.2409 12.1234 50.2441 -42.4706 -47.2409 -42.4706 -8.76408 GPRESSAVG: 43386000 44.0529 11.8531 -46.5472 10.1435 50.1794 -43.8799 -46.9635 -44.2623 -7.90529 TIMING: 43386000 CPU: 43579.2, 0.00926036/step Wall: 43579.2, 0.00926036/step, 17.0133 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43386000 1873.5163 10443.1711 6859.5998 73.1265 -81594.4648 606.0512 0.0000 0.0000 24157.3978 -37581.6021 306.9954 -61738.9999 -37414.9441 309.0856 113.8771 126.1681 349855.3317 28.6824 28.7756 PRESSURE: 43386500 41.4654 -401.37 29.0921 -401.37 168.397 -98.088 29.0921 -98.088 -1.5969 GPRESSURE: 43386500 102.133 -462.793 -71.2509 -431.373 232.774 -156.702 165.539 2.4114 -95.4799 PRESSAVG: 43386500 -47.1313 24.0487 47.1368 24.0487 37.4421 -4.68757 47.1368 -4.68757 -2.86766 GPRESSAVG: 43386500 -45.0297 22.5951 47.4621 26.0714 36.6408 -3.05794 45.9339 -2.55095 -3.46597 TIMING: 43386500 CPU: 43583.8, 0.00927552/step Wall: 43583.8, 0.00927552/step, 17.0399 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43386500 1884.3987 10343.1609 6867.8353 77.3699 -81473.6050 487.5518 0.0000 0.0000 24052.7366 -37760.5517 305.6653 -61813.2884 -37592.6761 307.2690 69.4218 79.8091 350177.5112 -4.1856 -3.9516 LDB: ============= START OF LOAD BALANCING ============== 43586.3 LDB: ============== END OF LOAD BALANCING =============== 43586.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43586.3 LDB: ============= START OF LOAD BALANCING ============== 43586.7 LDB: Largest compute 590 load 0.044717 is 13.6% of average load 0.328679 LDB: Average compute 0.011234 is 3.4% of average load 0.328679 LDB: TIME 43586.7 LOAD: AVG 0.328679 MAX 0.37237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43586.7 LOAD: AVG 0.328679 MAX 0.37237 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43586.7 LOAD: AVG 0.328679 MAX 0.346277 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43586.7 LDB: =============== DONE WITH MIGRATION ================ 43586.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43387000 -492.195 413.353 -41.4499 413.353 -312.197 30.0685 -41.4499 30.0685 78.7129 GPRESSURE: 43387000 -273.146 378.705 -99.2989 236.648 -383.431 116.471 113.131 47.1271 17.0991 PRESSAVG: 43387000 7.3673 13.8157 39.3592 13.8157 12.3151 23.2785 39.3592 23.2785 -28.1478 GPRESSAVG: 43387000 8.52617 14.3522 37.1805 14.0887 12.605 22.6862 39.7006 21.5754 -26.7403 TIMING: 43387000 CPU: 43588.5, 0.00924458/step Wall: 43588.5, 0.00924458/step, 16.9818 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43387000 1882.2748 10477.2028 6851.1929 92.5561 -81609.4158 627.0227 0.0000 0.0000 24446.2131 -37232.9534 310.6657 -61679.1666 -37055.7744 308.8474 -241.8930 -213.1592 349573.8426 -2.8218 -1.8697 PRESSURE: 43387500 -604.432 -165.26 -38.6163 -165.26 321.951 -181.013 -38.6163 -181.013 263.813 GPRESSURE: 43387500 -458.834 -217.886 -3.39497 -50.189 207.767 -160.178 -291.553 -27.6336 283.846 PRESSAVG: 43387500 -45.8213 86.1568 -8.34612 86.1568 64.0419 24.9772 -8.34612 24.9772 8.17343 GPRESSAVG: 43387500 -45.8803 86.1474 -5.3122 85.9464 63.8029 26.7858 -9.83074 25.5888 8.02892 TIMING: 43387500 CPU: 43593.1, 0.00920468/step Wall: 43593.1, 0.00920468/step, 16.9072 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43387500 1895.3967 10394.8355 6868.2718 72.8683 -81212.3332 418.8448 0.0000 0.0000 24582.5545 -36979.5617 312.3983 -61562.1162 -36801.1204 309.9434 -6.2229 10.9263 350177.4314 8.7980 8.6505 PRESSURE: 43388000 58.8941 -267.992 -428.906 -267.992 -476.376 91.0108 -428.906 91.0108 -462.022 GPRESSURE: 43388000 -123.053 -263.422 -474.364 -202.254 -255.365 58.4588 -201.366 68.679 -436.015 PRESSAVG: 43388000 -72.7385 36.5959 -35.3507 36.5959 43.5049 0.24185 -35.3507 0.24185 19.1658 GPRESSAVG: 43388000 -73.9303 35.3562 -37.7635 36.6923 44.196 0.339584 -34.4682 -1.50734 19.1128 TIMING: 43388000 CPU: 43597.7, 0.00928457/step Wall: 43597.7, 0.00928457/step, 17.0527 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43388000 1926.5329 10496.7258 6812.1947 79.4739 -81384.7336 671.4870 0.0000 0.0000 24487.9912 -36910.3282 311.1966 -61398.3193 -36727.3099 310.3575 -293.1681 -271.4776 351323.5244 -3.3559 -3.5405 LDB: ============= START OF LOAD BALANCING ============== 43601.1 LDB: ============== END OF LOAD BALANCING =============== 43601.1 LDB: =============== DONE WITH MIGRATION ================ 43601.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43601.5 LDB: Largest compute 3084 load 0.044547 is 13.5% of average load 0.329589 LDB: Average compute 0.011227 is 3.4% of average load 0.329589 LDB: TIME 43601.5 LOAD: AVG 0.329589 MAX 0.353836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43601.5 LOAD: AVG 0.329589 MAX 0.353836 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43601.5 LOAD: AVG 0.329589 MAX 0.347499 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43601.5 LDB: =============== DONE WITH MIGRATION ================ 43601.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43388500 -434.982 123.202 -89.9953 123.202 508.918 430.338 -89.9953 430.338 -128.035 GPRESSURE: 43388500 -303.636 40.8269 29.5961 93.5896 383.791 350.278 106.944 323.662 -141.392 PRESSAVG: 43388500 -87.7854 43.9504 56.6708 43.9504 89.6883 16.8813 56.6708 16.8813 4.52966 GPRESSAVG: 43388500 -86.4018 43.345 57.0327 45.2202 88.58 17.7421 57.4818 18.9576 5.16266 TIMING: 43388500 CPU: 43602.4, 0.00928656/step Wall: 43602.4, 0.00928656/step, 17.055 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43388500 1879.6959 10365.7026 6864.7541 95.5277 -81311.7140 576.0856 0.0000 0.0000 24539.9681 -36989.9801 311.8571 -61529.9481 -36808.8668 311.6947 -18.0329 -20.4126 350940.1816 2.1442 2.4470 PRESSURE: 43389000 -165.006 132.452 132.859 132.452 -144.19 -78.1919 132.859 -78.1919 -105.736 GPRESSURE: 43389000 -131.511 280.185 238.934 39.1372 -94.7254 106.855 39.8916 -262.134 -152.885 PRESSAVG: 43389000 -108.375 21.0016 21.5557 21.0016 120.786 -1.41642 21.5557 -1.41642 36.9949 GPRESSAVG: 43389000 -108.026 20.8864 21.6474 19.754 118.395 -0.690444 21.547 -2.26081 38.3212 TIMING: 43389000 CPU: 43607, 0.00924693/step Wall: 43607, 0.00924693/step, 16.981 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43389000 1870.9120 10442.6730 6872.2162 93.5677 -81289.5459 339.0630 0.0000 0.0000 24484.8837 -37186.2302 311.1571 -61671.1139 -37011.5058 310.0231 -138.3105 -126.3737 348637.4739 16.4685 16.2303 PRESSURE: 43389500 -294.218 -144.455 473.064 -144.455 148.959 246.287 473.064 246.287 -250.718 GPRESSURE: 43389500 -201.945 -15.5522 491.484 -150.603 46.8487 233.95 296.767 272.735 -209.801 PRESSAVG: 43389500 -64.3401 3.21602 50.0286 3.21602 11.0873 -10.7048 50.0286 -10.7048 -2.20477 GPRESSAVG: 43389500 -63.6169 3.23414 47.8961 5.01884 10.4378 -10.5313 50.2339 -10.6479 -2.65687 TIMING: 43389500 CPU: 43611.6, 0.00924617/step Wall: 43611.6, 0.00924617/step, 16.9783 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43389500 1939.5978 10475.8096 6884.6028 96.0808 -81081.4231 380.2309 0.0000 0.0000 24436.8082 -36868.2929 310.5461 -61305.1011 -36685.2190 310.1602 -131.9923 -121.6325 350375.0792 -18.4859 -18.6120 LDB: ============= START OF LOAD BALANCING ============== 43615.9 LDB: ============== END OF LOAD BALANCING =============== 43615.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43615.9 LDB: ============= START OF LOAD BALANCING ============== 43616.3 LDB: Largest compute 1140 load 0.042227 is 12.8% of average load 0.328993 LDB: Average compute 0.011260 is 3.4% of average load 0.328993 LDB: TIME 43616.3 LOAD: AVG 0.328993 MAX 0.360222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43616.3 LOAD: AVG 0.328993 MAX 0.360222 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43616.3 LOAD: AVG 0.328993 MAX 0.345753 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43616.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43616.3 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 -606.138 -88.5572 -4.09216 -88.5572 -205.201 397.998 -4.09216 397.998 38.3284 GPRESSURE: 43390000 -533.316 -121.352 29.2811 -89.7464 -189.822 410.364 75.9653 125.443 -19.5901 PRESSAVG: 43390000 -45.3289 -59.0803 55.0075 -59.0803 51.0067 10.9238 55.0075 10.9238 0.867913 GPRESSAVG: 43390000 -43.6322 -58.423 55.4099 -59.1388 50.6952 8.98786 53.3942 10.594 -0.13097 TIMING: 43390000 CPU: 43616.2, 0.00929483/step Wall: 43616.2, 0.00929483/step, 17.0663 hours remaining, 3901.652344 MB of memory 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 1890.4518 10491.4205 6911.2515 80.8827 -81578.0683 514.1154 0.0000 0.0000 24634.9176 -37055.0287 313.0637 -61689.9463 -36872.5370 310.3220 -257.6703 -247.5760 350210.7140 2.1819 2.3107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43390000 PRESSURE: 43390500 254.884 230.643 14.9164 230.643 20.3958 351.21 14.9164 351.21 91.5907 GPRESSURE: 43390500 332.604 122.699 51.3943 170.238 4.52935 344.027 85.5278 193.7 140.515 PRESSAVG: 43390500 1.74524 -17.6651 14.251 -17.6651 53.414 63.621 14.251 63.621 -29.1929 GPRESSAVG: 43390500 1.85032 -17.503 12.7878 -16.6021 52.4446 65.4873 14.8193 62.8349 -30.742 TIMING: 43390500 CPU: 43620.9, 0.00923571/step Wall: 43620.9, 0.00923571/step, 16.9565 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43390500 1952.5243 10318.8735 6922.9030 97.0329 -81365.2005 719.0161 0.0000 0.0000 24347.3436 -37007.5071 309.4092 -61354.8507 -36825.3273 310.7571 122.2901 159.2161 351063.5317 8.6555 7.8510 PRESSURE: 43391000 -322.166 -14.6827 335.023 -14.6827 66.1001 -49.0596 335.023 -49.0596 -449.045 GPRESSURE: 43391000 -299.348 -242.209 327.358 -134.17 156.023 -133.071 157.076 5.77469 -514.58 PRESSAVG: 43391000 -54.8659 22.2629 20.6583 22.2629 -4.42827 14.3669 20.6583 14.3669 -41.5248 GPRESSAVG: 43391000 -54.599 22.1747 22.5474 21.5264 -5.0246 12.4142 17.044 17.023 -42.0438 TIMING: 43391000 CPU: 43625.5, 0.00917858/step Wall: 43625.5, 0.00917859/step, 16.8504 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43391000 1907.3979 10312.5453 6864.0595 97.8597 -81406.5342 668.9801 0.0000 0.0000 24447.8494 -37107.8423 310.6865 -61555.6917 -36930.0689 310.1597 -235.0367 -219.3018 351121.7669 -33.6063 -33.8891 LDB: ============= START OF LOAD BALANCING ============== 43630.7 LDB: ============== END OF LOAD BALANCING =============== 43630.7 LDB: =============== DONE WITH MIGRATION ================ 43630.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43631 LDB: Largest compute 3084 load 0.044336 is 13.5% of average load 0.327352 LDB: Average compute 0.011219 is 3.4% of average load 0.327352 LDB: TIME 43631 LOAD: AVG 0.327352 MAX 0.358966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43631 LOAD: AVG 0.327352 MAX 0.358966 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43631 LOAD: AVG 0.327352 MAX 0.345146 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43631 LDB: =============== DONE WITH MIGRATION ================ 43631 Info: useSync: 1 useProxySync: 0 PRESSURE: 43391500 201.808 -181.266 219.297 -181.266 580.11 153.416 219.297 153.416 -94.6425 GPRESSURE: 43391500 296.961 -100.647 181.856 -276.62 485.402 87.247 219.48 239.106 -70.0995 PRESSAVG: 43391500 -20.7353 23.539 -38.3293 23.539 -15.0782 -30.4846 -38.3293 -30.4846 -5.02687 GPRESSAVG: 43391500 -20.6068 24.4532 -39.3678 23.4678 -13.7723 -29.677 -37.8433 -28.4873 -3.2 TIMING: 43391500 CPU: 43630.1, 0.00921713/step Wall: 43630.1, 0.00921713/step, 16.9198 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43391500 1816.2561 10424.4166 6953.6126 97.7348 -81194.2731 570.7438 0.0000 0.0000 24488.4545 -36843.0548 311.2025 -61331.5093 -36652.4665 310.7476 229.0918 237.4211 350801.1640 -13.6134 -12.5264 PRESSURE: 43392000 134.68 -31.7025 118.889 -31.7025 -162.588 65.1255 118.889 65.1255 -665.042 GPRESSURE: 43392000 91.6667 -169.529 102.804 -82.9466 -221.917 81.5546 186.115 -19.1155 -542.151 PRESSAVG: 43392000 -24.9086 17.1284 64.0641 17.1284 66.5729 15.3458 64.0641 15.3458 -7.70062 GPRESSAVG: 43392000 -27.7872 19.0615 64.4682 15.8903 66.311 14.4935 63.6383 12.9928 -7.99783 TIMING: 43392000 CPU: 43634.7, 0.00925046/step Wall: 43634.7, 0.00925047/step, 16.9797 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43392000 1885.6608 10550.8748 6959.6150 84.3943 -81043.3244 569.2249 0.0000 0.0000 24488.6164 -36504.9381 311.2045 -60993.5545 -36329.2484 311.7300 -230.9831 -224.1335 350809.7879 11.3212 10.1753 PRESSURE: 43392500 -237.191 232.751 165.386 232.751 -300.428 28.8075 165.386 28.8075 378.229 GPRESSURE: 43392500 -217.216 229.652 195.555 103.848 -235.613 -159.04 214.223 13.8642 332.887 PRESSAVG: 43392500 51.8625 -43.8388 70.057 -43.8388 -27.9279 -78.5687 70.057 -78.5687 -15.0192 GPRESSAVG: 43392500 54.0537 -45.3194 71.0018 -41.8935 -29.9335 -78.1013 68.1273 -78.2815 -13.5857 TIMING: 43392500 CPU: 43639.3, 0.00926664/step Wall: 43639.3, 0.00926664/step, 17.0081 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43392500 1925.5044 10471.8218 6917.5559 84.7656 -81012.9346 457.7477 0.0000 0.0000 24466.9719 -36688.5674 310.9295 -61155.5393 -36513.2824 312.3332 -53.1304 -39.9805 350333.2744 2.9718 3.5115 LDB: ============= START OF LOAD BALANCING ============== 43645.5 LDB: ============== END OF LOAD BALANCING =============== 43645.5 LDB: =============== DONE WITH MIGRATION ================ 43645.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43645.8 LDB: Largest compute 3083 load 0.042413 is 12.9% of average load 0.329517 LDB: Average compute 0.011233 is 3.4% of average load 0.329517 LDB: TIME 43645.8 LOAD: AVG 0.329517 MAX 0.354865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43645.8 LOAD: AVG 0.329517 MAX 0.354865 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43645.8 LOAD: AVG 0.329517 MAX 0.345972 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43645.8 LDB: =============== DONE WITH MIGRATION ================ 43645.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43393000 346.1 293.695 257.369 293.695 -45.4974 182.81 257.369 182.81 -480.844 GPRESSURE: 43393000 268.576 393.136 50.9557 194.85 95.3116 90.0693 310.111 317.393 -416.523 PRESSAVG: 43393000 68.4697 -4.5191 -1.59027 -4.5191 -34.3835 -11.3284 -1.59027 -11.3284 14.0141 GPRESSAVG: 43393000 68.5635 -4.5583 -0.237453 -6.11928 -33.9537 -10.7736 -0.668165 -11.9454 14.2515 TIMING: 43393000 CPU: 43643.9, 0.00923182/step Wall: 43643.9, 0.00923182/step, 16.943 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43393000 1938.9085 10372.9533 6879.1498 92.8765 -81517.2586 538.3085 0.0000 0.0000 24486.0761 -37208.9859 311.1722 -61695.0620 -37025.8557 309.9501 -60.0804 -17.5451 349023.6401 16.0334 16.2871 PRESSURE: 43393500 152.636 -149.382 269.185 -149.382 -166.61 379.356 269.185 379.356 499.505 GPRESSURE: 43393500 194.071 -7.18264 253.691 -76.1175 -69.5068 351.417 258.072 349.256 388.026 PRESSAVG: 43393500 25.0992 -63.6454 -32.1067 -63.6454 -28.0353 -26.6929 -32.1067 -26.6929 32.4662 GPRESSAVG: 43393500 25.325 -63.9278 -32.3731 -64.1843 -27.823 -26.9645 -31.4757 -27.3855 30.6941 TIMING: 43393500 CPU: 43648.5, 0.00918032/step Wall: 43648.5, 0.00918032/step, 16.8472 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43393500 1904.8431 10369.7707 6979.5461 95.3669 -81788.8250 695.2324 0.0000 0.0000 24452.5743 -37291.4915 310.7465 -61744.0657 -37108.6849 309.1483 161.8436 170.8636 350658.6282 9.8434 9.3987 PRESSURE: 43394000 497.113 28.3092 299.593 28.3092 -585.836 166.325 299.593 166.325 117.697 GPRESSURE: 43394000 350.223 111.835 306.265 -11.1295 -388.555 16.3018 79.5666 187.622 160.887 PRESSAVG: 43394000 -18.3484 -18.9291 -40.0915 -18.9291 -1.42862 -87.0872 -40.0915 -87.0872 -1.61242 GPRESSAVG: 43394000 -19.6483 -19.4338 -41.5363 -18.8399 -0.774304 -85.7191 -40.2993 -88.6833 -1.9372 TIMING: 43394000 CPU: 43653.1, 0.00923705/step Wall: 43653.1, 0.00923705/step, 16.95 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43394000 1916.8000 10328.0653 6864.0524 107.6469 -81772.3948 753.0549 0.0000 0.0000 24626.9304 -37175.8451 312.9622 -61802.7755 -37000.4561 309.3481 9.6580 40.8515 350264.3546 -7.1298 -7.4533 PRESSURE: 43394500 -15.3042 -128.6 -101.305 -128.6 -492.483 19.596 -101.305 19.596 -17.903 GPRESSURE: 43394500 -27.0391 69.4836 -95.2334 -139.57 -325.017 48.2955 -169.628 -72.7705 -21.1189 PRESSAVG: 43394500 57.4825 33.5465 10.1241 33.5465 -17.4066 -19.2995 10.1241 -19.2995 -10.0241 GPRESSAVG: 43394500 59.3062 33.8202 10.1478 33.3945 -18.3116 -18.0374 11.081 -19.4782 -9.65832 TIMING: 43394500 CPU: 43657.8, 0.00926548/step Wall: 43657.8, 0.00926548/step, 17.0009 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43394500 1956.4570 10457.6368 6890.1019 97.0533 -81370.2077 541.1766 0.0000 0.0000 24146.6882 -37281.0939 306.8593 -61427.7821 -37101.4565 309.8555 -175.2300 -124.3915 350317.7094 10.0173 10.4454 LDB: ============= START OF LOAD BALANCING ============== 43660.2 LDB: ============== END OF LOAD BALANCING =============== 43660.2 LDB: =============== DONE WITH MIGRATION ================ 43660.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43660.6 LDB: Largest compute 3083 load 0.040996 is 12.4% of average load 0.329414 LDB: Average compute 0.011252 is 3.4% of average load 0.329414 LDB: TIME 43660.6 LOAD: AVG 0.329414 MAX 0.355654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43660.6 LOAD: AVG 0.329414 MAX 0.355654 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43660.6 LOAD: AVG 0.329414 MAX 0.347002 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43660.6 LDB: =============== DONE WITH MIGRATION ================ 43660.6 Info: useSync: 1 useProxySync: 0 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 -126.912 -9.26298 470.8 -9.26298 -203.664 76.6551 470.8 76.6551 -918.445 GPRESSURE: 43395000 -34.6814 -2.97395 582.104 -228.712 -174.904 -14.4199 379.99 166.99 -913.708 PRESSAVG: 43395000 20.7974 -7.00008 36.5993 -7.00008 23.4684 9.28766 36.5993 9.28766 -11.2711 GPRESSAVG: 43395000 18.1157 -7.14211 38.0333 -6.11998 22.3502 8.64318 37.3916 9.39916 -11.0321 TIMING: 43395000 CPU: 43662.4, 0.00924603/step Wall: 43662.4, 0.00924603/step, 16.9639 hours remaining, 3901.652344 MB of memory 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 1982.9182 10446.4984 6872.8335 85.9046 -81584.5192 502.3789 0.0000 0.0000 24268.1409 -37425.8446 308.4027 -61693.9855 -37239.1258 309.0211 -416.3402 -374.4312 351653.8995 10.9982 9.8113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43395000 PRESSURE: 43395500 -241.802 193.212 -113.709 193.212 203.262 -262.751 -113.709 -262.751 -140.416 GPRESSURE: 43395500 -129.328 79.7562 -19.975 361.965 30.6517 -301.157 -143.393 -90.765 -144.326 PRESSAVG: 43395500 -4.92012 12.959 36.8381 12.959 10.2004 8.41037 36.8381 8.41037 1.84015 GPRESSAVG: 43395500 -5.57738 12.9724 37.7588 15.5007 8.22463 8.04842 36.6057 8.60167 1.15263 TIMING: 43395500 CPU: 43667, 0.00920435/step Wall: 43667, 0.00920435/step, 16.8861 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43395500 1858.4282 10411.1004 6945.8531 102.4736 -81330.9185 761.9391 0.0000 0.0000 24314.8049 -36936.3193 308.9957 -61251.1242 -36756.0803 310.1108 -59.6518 -81.0008 351592.8236 2.3735 1.2666 PRESSURE: 43396000 -6.56287 210.778 -82.4048 210.778 -406.299 -82.0371 -82.4048 -82.0371 -66.5499 GPRESSURE: 43396000 -113.502 65.253 9.18743 303.14 -210.49 -97.6715 30.8545 -66.2779 -101.12 PRESSAVG: 43396000 26.191 -3.05584 0.473243 -3.05584 -54.9991 -30.4013 0.473243 -30.4013 6.94748 GPRESSAVG: 43396000 25.8248 -2.50534 0.738344 -3.72979 -56.1267 -28.9469 0.912447 -32.1737 6.36381 TIMING: 43396000 CPU: 43671.6, 0.00920026/step Wall: 43671.6, 0.00920026/step, 16.8774 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43396000 1937.0885 10461.2058 6922.8861 84.0207 -81230.2930 422.3370 0.0000 0.0000 24304.2918 -37098.4630 308.8621 -61402.7549 -36913.1850 310.7774 -159.8038 -141.7044 350034.0387 -7.2869 -7.9794 LDB: ============= START OF LOAD BALANCING ============== 43675 LDB: ============== END OF LOAD BALANCING =============== 43675 LDB: =============== DONE WITH MIGRATION ================ 43675 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43675.4 LDB: Largest compute 3083 load 0.041994 is 12.8% of average load 0.327864 LDB: Average compute 0.011199 is 3.4% of average load 0.327864 LDB: TIME 43675.4 LOAD: AVG 0.327864 MAX 0.351047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43675.4 LOAD: AVG 0.327864 MAX 0.351047 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43675.4 LOAD: AVG 0.327864 MAX 0.345682 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43675.4 LDB: =============== DONE WITH MIGRATION ================ 43675.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43396500 446.375 -263.918 -63.9761 -263.918 -320.574 -268.194 -63.9761 -268.194 -771.889 GPRESSURE: 43396500 374.137 -50.6245 -52.7038 -113.399 -364.456 -113.286 -175.013 -202.828 -614.147 PRESSAVG: 43396500 -26.1414 -5.6539 18.0855 -5.6539 0.730035 -30.4997 18.0855 -30.4997 6.12059 GPRESSAVG: 43396500 -26.9853 -5.68764 19.9599 -4.54105 1.37146 -30.4956 17.4592 -30.6834 6.81445 TIMING: 43396500 CPU: 43676.2, 0.00926793/step Wall: 43676.2, 0.00926793/step, 17.0002 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43396500 1870.7260 10315.6360 6938.7421 93.8441 -81356.9293 528.5491 0.0000 0.0000 24332.3902 -37277.0420 309.2192 -61609.4321 -37085.3263 309.8507 -215.3628 -201.4888 350638.8543 -6.4303 -6.2665 PRESSURE: 43397000 -341.308 -33.2052 -15.2585 -33.2052 -771.321 108.912 -15.2585 108.912 -326.732 GPRESSURE: 43397000 -385.488 -103.649 -32.3723 -64.9571 -742.396 246.665 -106.094 94.0843 -311.565 PRESSAVG: 43397000 -20.2806 5.38719 -26.2567 5.38719 -45.2593 -4.286 -26.2567 -4.286 -11.7416 GPRESSAVG: 43397000 -18.7211 3.4226 -24.9933 5.19371 -44.8172 -4.28038 -25.5503 -3.9472 -12.1937 TIMING: 43397000 CPU: 43680.9, 0.00923927/step Wall: 43680.9, 0.00923928/step, 16.9464 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43397000 1871.2977 10528.9422 6884.1818 95.6262 -81654.0089 443.7513 0.0000 0.0000 24252.5828 -37577.6268 308.2050 -61830.2096 -37395.0128 308.5531 -479.7870 -479.8163 350072.5015 -25.7605 -25.2440 PRESSURE: 43397500 58.8496 -96.2084 0.645871 -96.2084 385.692 185.527 0.645871 185.527 235.211 GPRESSURE: 43397500 82.3007 -141.411 16.9853 -172.163 484.253 141.219 -2.78733 257.45 160.606 PRESSAVG: 43397500 -3.25367 12.0147 30.2031 12.0147 0.00758009 -17.8359 30.2031 -17.8359 -25.6377 GPRESSAVG: 43397500 -3.50456 11.6447 27.6011 11.1877 -0.317582 -17.5664 32.1429 -15.8432 -24.5429 TIMING: 43397500 CPU: 43685.5, 0.00925958/step Wall: 43685.5, 0.00925958/step, 16.9823 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43397500 1879.1994 10578.5303 6917.1347 81.9194 -81588.9900 688.8618 0.0000 0.0000 24235.8483 -37207.4962 307.9923 -61443.3445 -37027.8172 309.1702 226.5840 242.3869 350048.3935 -9.6279 -9.4550 LDB: ============= START OF LOAD BALANCING ============== 43689.8 LDB: ============== END OF LOAD BALANCING =============== 43689.8 LDB: =============== DONE WITH MIGRATION ================ 43689.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43690.2 LDB: Largest compute 454 load 0.042629 is 13.0% of average load 0.329072 LDB: Average compute 0.011228 is 3.4% of average load 0.329072 LDB: TIME 43690.2 LOAD: AVG 0.329072 MAX 0.356331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43690.2 LOAD: AVG 0.329072 MAX 0.356331 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43690.2 LOAD: AVG 0.329072 MAX 0.346547 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43690.2 LDB: =============== DONE WITH MIGRATION ================ 43690.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43398000 -61.525 49.0093 -240.95 49.0093 792.928 4.70359 -240.95 4.70359 -427.228 GPRESSURE: 43398000 71.8005 75.9792 -179.778 -43.9179 683.815 18.4472 -374.683 -7.22444 -350.138 PRESSAVG: 43398000 -32.0893 -18.1309 49.9115 -18.1309 52.1573 -53.3692 49.9115 -53.3692 3.06932 GPRESSAVG: 43398000 -32.9224 -17.3639 51.6333 -17.9516 53.5308 -54.3394 49.7332 -51.9925 3.38168 TIMING: 43398000 CPU: 43690.1, 0.00932217/step Wall: 43690.1, 0.00932217/step, 17.0958 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43398000 1859.6498 10456.7489 6905.5947 80.9903 -81385.2494 521.7098 0.0000 0.0000 24189.3481 -37371.2079 307.4014 -61560.5559 -37198.1916 309.1077 101.3917 135.1594 350939.3859 7.7124 7.9967 PRESSURE: 43398500 90.6068 61.4176 -193.466 61.4176 54.9406 159.818 -193.466 159.818 212.772 GPRESSURE: 43398500 121.668 94.3903 -232.211 155.653 -5.23207 147.956 -1.88808 28.4379 292.904 PRESSAVG: 43398500 8.17445 11.89 -0.858971 11.89 5.28519 -41.1999 -0.858971 -41.1999 16.6959 GPRESSAVG: 43398500 6.47875 11.0767 -0.255794 10.9298 5.32163 -42.2062 -0.887782 -42.2757 15.8426 TIMING: 43398500 CPU: 43694.8, 0.00925418/step Wall: 43694.8, 0.00925418/step, 16.9699 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43398500 1874.0551 10502.7258 6909.9659 88.5235 -81521.7166 721.6148 0.0000 0.0000 24476.8839 -36947.9476 311.0554 -61424.8315 -36777.2889 310.2158 119.4397 136.4467 350473.4920 10.0519 9.2143 PRESSURE: 43399000 100.442 12.095 -66.0973 12.095 -135.918 47.4617 -66.0973 47.4617 284.124 GPRESSURE: 43399000 134.673 -57.3353 -171.311 -30.5341 -218.963 -153.81 -44.9189 286.743 324.765 PRESSAVG: 43399000 -29.4747 -22.0314 -20.443 -22.0314 50.8701 -27.2999 -20.443 -27.2999 -6.52216 GPRESSAVG: 43399000 -29.1891 -20.3354 -19.4572 -21.614 50.1733 -27.9159 -20.0984 -26.0199 -5.42897 TIMING: 43399000 CPU: 43699.4, 0.0092888/step Wall: 43699.4, 0.0092888/step, 17.0321 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43399000 1874.7750 10300.6653 6943.4513 81.0106 -81565.0202 652.2668 0.0000 0.0000 24514.5118 -37198.3393 311.5336 -61712.8511 -37019.4134 310.3618 82.8826 80.1583 351495.1176 4.9578 5.1851 LDB: ============= START OF LOAD BALANCING ============== 43704.7 LDB: ============== END OF LOAD BALANCING =============== 43704.7 LDB: =============== DONE WITH MIGRATION ================ 43704.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43705 LDB: Largest compute 454 load 0.045159 is 13.7% of average load 0.328919 LDB: Average compute 0.011269 is 3.4% of average load 0.328919 LDB: TIME 43705 LOAD: AVG 0.328919 MAX 0.353145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43705 LOAD: AVG 0.328919 MAX 0.353145 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43705 LOAD: AVG 0.328919 MAX 0.34661 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43705 LDB: =============== DONE WITH MIGRATION ================ 43705 Info: useSync: 1 useProxySync: 0 PRESSURE: 43399500 -384.642 95.3432 174.831 95.3432 46.4571 98.1605 174.831 98.1605 264.615 GPRESSURE: 43399500 -284.914 -59.1848 237.614 209.574 58.8464 86.1525 -58.921 184.239 261.427 PRESSAVG: 43399500 6.23841 -16.6233 58.7933 -16.6233 -14.4922 -4.79275 58.7933 -4.79275 19.7097 GPRESSAVG: 43399500 7.9099 -17.0615 59.6315 -16.0421 -13.8522 -3.35481 59.1884 -2.86734 19.8192 TIMING: 43399500 CPU: 43704.1, 0.0092692/step Wall: 43704.1, 0.0092692/step, 16.9948 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43399500 1907.1112 10303.7569 6846.1539 81.9581 -81229.8020 518.3417 0.0000 0.0000 24316.9635 -37255.5167 309.0231 -61572.4802 -37080.3559 308.9990 -24.5233 11.7863 349718.2355 3.8186 4.6256 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 -103.846 76.1311 289.1 76.1311 -261.879 149.227 289.1 149.227 251.19 GPRESSURE: 43400000 -48.1068 175.175 182.26 32.7915 -133.016 97.5774 408.303 138 142.669 PRESSAVG: 43400000 20.0953 -11.6273 13.9417 -11.6273 -0.949438 26.9759 13.9417 26.9759 -4.1301 GPRESSAVG: 43400000 19.554 -11.6767 12.583 -13.0347 -1.06599 27.5592 14.7312 26.2667 -6.38394 TIMING: 43400000 CPU: 43708.7, 0.00929097/step Wall: 43708.7, 0.00929097/step, 17.0334 hours remaining, 3901.652344 MB of memory 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 1890.6553 10391.2474 6900.3605 89.3015 -81363.7576 524.5916 0.0000 0.0000 24350.0243 -37217.5770 309.4433 -61567.6013 -37042.2899 309.8643 -38.1785 -12.8180 349494.1166 5.0053 4.0347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43400000 PRESSURE: 43400500 53.0512 -243.514 127.72 -243.514 -633.963 22.9202 127.72 22.9202 -208.527 GPRESSURE: 43400500 -6.10917 -225.971 211.013 -20.3837 -404.528 64.731 136.476 122.121 -313.521 PRESSAVG: 43400500 64.7025 45.0183 41.804 45.0183 -34.8744 57.1378 41.804 57.1378 13.2557 GPRESSAVG: 43400500 61.5771 46.0417 41.7324 45.4511 -32.9642 59.2391 39.7972 56.4915 14.3639 TIMING: 43400500 CPU: 43713.3, 0.00929424/step Wall: 43713.3, 0.00929424/step, 17.0382 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43400500 1901.9472 10352.9718 6910.8485 79.2759 -81078.5980 334.9126 0.0000 0.0000 24520.5495 -36978.0925 311.6103 -61498.6420 -36808.6345 309.7466 -263.1461 -241.3862 350620.4723 14.3613 14.3256 LDB: ============= START OF LOAD BALANCING ============== 43719.5 LDB: ============== END OF LOAD BALANCING =============== 43719.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43719.5 LDB: ============= START OF LOAD BALANCING ============== 43719.9 LDB: Largest compute 3084 load 0.043254 is 13.1% of average load 0.329274 LDB: Average compute 0.011256 is 3.4% of average load 0.329274 LDB: TIME 43719.9 LOAD: AVG 0.329274 MAX 0.363995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43719.9 LOAD: AVG 0.329274 MAX 0.363995 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43719.9 LOAD: AVG 0.329274 MAX 0.34705 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43719.9 LDB: =============== DONE WITH MIGRATION ================ 43719.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43401000 -139.619 132.419 -195.67 132.419 -381.304 -415.703 -195.67 -415.703 -168.527 GPRESSURE: 43401000 -30.8566 35.5023 -229.297 90.6062 -316.613 -450.988 -348.277 -490.672 -289.174 PRESSAVG: 43401000 1.41666 17.2377 -42.3898 17.2377 -45.6516 -23.2151 -42.3898 -23.2151 -20.5296 GPRESSAVG: 43401000 0.517804 17.2066 -44.2179 17.3501 -44.5894 -25.8654 -40.4254 -21.2238 -20.4823 TIMING: 43401000 CPU: 43718, 0.00930253/step Wall: 43718, 0.00930253/step, 17.052 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43401000 1951.8213 10504.6334 6902.1495 96.8215 -81193.9104 435.6549 0.0000 0.0000 24427.0665 -36875.7633 310.4223 -61302.8298 -36699.3721 310.8098 -229.8168 -212.2143 350428.2478 -21.5882 -21.5179 PRESSURE: 43401500 -215.827 -361.273 107.471 -361.273 -324.012 28.5077 107.471 28.5077 -612.904 GPRESSURE: 43401500 -300.983 -199.702 141.711 -343.933 -194.209 -112.724 57.0887 113.025 -603.813 PRESSAVG: 43401500 -40.2668 12.8776 66.8903 12.8776 -4.03067 -25.6039 66.8903 -25.6039 15.0621 GPRESSAVG: 43401500 -38.9165 11.4808 67.7011 13.8726 -4.84635 -24.9895 65.4726 -27.84 15.2706 TIMING: 43401500 CPU: 43722.6, 0.00928093/step Wall: 43722.6, 0.00928093/step, 17.0112 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43401500 1868.6034 10521.2235 6927.1181 99.4736 -81207.8403 521.7349 0.0000 0.0000 24464.5417 -36805.1451 310.8986 -61269.6868 -36619.0902 311.3718 -384.2474 -366.3347 350552.2055 -9.7451 -9.4974 PRESSURE: 43402000 -319.13 171.876 233.131 171.876 280.132 55.0702 233.131 55.0702 -202.948 GPRESSURE: 43402000 -296.238 34.1559 338.488 160.675 317.971 30.4811 277.857 58.808 -172.663 PRESSAVG: 43402000 7.40502 -6.27409 45.8524 -6.27409 -2.53917 -11.988 45.8524 -11.988 -3.92296 GPRESSAVG: 43402000 6.01566 -6.40426 46.4471 -6.84322 -4.14926 -13.5853 46.6806 -11.3105 -2.90868 TIMING: 43402000 CPU: 43727.3, 0.00929126/step Wall: 43727.3, 0.00929126/step, 17.0288 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43402000 1839.1856 10413.0512 6932.8227 81.8746 -81387.8391 547.8594 0.0000 0.0000 24415.4859 -37157.5597 310.2752 -61573.0456 -36982.7349 310.9849 -80.6487 -50.3099 348894.4005 0.3143 -0.3474 PRESSURE: 43402500 -393.386 2.08799 -91.1706 2.08799 45.6543 -116.42 -91.1706 -116.42 -397.755 GPRESSURE: 43402500 -201.366 26.0161 42.1364 -74.8645 -216.521 -99.4408 -100.136 -47.4969 -273.353 PRESSAVG: 43402500 23.135 37.1523 -7.56547 37.1523 36.981 -47.1741 -7.56547 -47.1741 15.8234 GPRESSAVG: 43402500 20.6108 38.2387 -8.94041 38.3316 37.1946 -46.4721 -7.64227 -47.9733 13.9884 TIMING: 43402500 CPU: 43731.9, 0.00927051/step Wall: 43731.9, 0.00927051/step, 16.9895 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43402500 1892.2012 10416.7468 6920.8439 89.5401 -81203.4396 505.7750 0.0000 0.0000 24432.9407 -36945.3919 310.4970 -61378.3326 -36763.7993 310.8577 -248.4956 -230.4133 349438.7057 25.3131 23.9313 LDB: ============= START OF LOAD BALANCING ============== 43734.4 LDB: ============== END OF LOAD BALANCING =============== 43734.4 LDB: =============== DONE WITH MIGRATION ================ 43734.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43734.8 LDB: Largest compute 3084 load 0.045898 is 13.9% of average load 0.329346 LDB: Average compute 0.011271 is 3.4% of average load 0.329346 LDB: TIME 43734.8 LOAD: AVG 0.329346 MAX 0.355948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43734.8 LOAD: AVG 0.329346 MAX 0.355948 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43734.8 LOAD: AVG 0.329346 MAX 0.346778 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43734.8 LDB: =============== DONE WITH MIGRATION ================ 43734.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43403000 -670.36 91.8783 -531.122 91.8783 215.466 37.4067 -531.122 37.4067 -38.97 GPRESSURE: 43403000 -689.633 75.3346 -547.651 -149.233 96.2018 -19.0849 -247.087 186.322 102.171 PRESSAVG: 43403000 57.8723 35.0777 -58.848 35.0777 20.5666 18.3383 -58.848 18.3383 -28.0629 GPRESSAVG: 43403000 56.9232 34.4675 -58.8194 36.7371 21.4837 17.7713 -59.2768 17.6113 -26.87 TIMING: 43403000 CPU: 43736.6, 0.00933127/step Wall: 43736.6, 0.00933127/step, 17.0996 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43403000 1933.7907 10460.7872 6941.8118 77.9588 -81297.5645 481.6928 0.0000 0.0000 24173.0727 -37228.4506 307.1946 -61401.5232 -37051.5053 310.8671 -164.6215 -163.7532 350204.4003 16.7920 17.1790 PRESSURE: 43403500 -246.342 106.589 -49.3927 106.589 -393.345 152.581 -49.3927 152.581 -189.466 GPRESSURE: 43403500 -182.173 -16.5027 96.2384 27.1978 -260.77 47.2495 -195.519 113.851 -314.82 PRESSAVG: 43403500 31.0563 -4.21738 -13.792 -4.21738 -72.6969 39.8499 -13.792 39.8499 0.0389919 GPRESSAVG: 43403500 32.4501 -3.4459 -16.2369 -6.30172 -72.7039 39.7488 -14.3504 38.064 -2.06134 TIMING: 43403500 CPU: 43741.2, 0.00925987/step Wall: 43741.2, 0.00925987/step, 16.9674 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43403500 1864.0744 10475.0930 6909.3143 104.3612 -81471.2445 492.5142 0.0000 0.0000 24316.0263 -37309.8610 309.0112 -61625.8874 -37134.2064 309.1235 -276.3843 -252.5874 349716.4063 -13.8672 -14.1050 PRESSURE: 43404000 -155.735 -124.139 -5.12761 -124.139 41.6239 149.897 -5.12761 149.897 118.852 GPRESSURE: 43404000 -39.092 -184.129 -96.2024 -135.741 31.7387 240.001 -14.2116 405.199 138.676 PRESSAVG: 43404000 19.075 32.1126 7.27181 32.1126 -3.6747 -9.09126 7.27181 -9.09126 8.23326 GPRESSAVG: 43404000 18.3511 33.1944 6.91973 33.1502 -5.03893 -9.08131 7.07678 -7.4074 8.2063 TIMING: 43404000 CPU: 43745.9, 0.00928248/step Wall: 43745.9, 0.00928248/step, 17.0076 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43404000 1879.1151 10516.9727 6857.0808 88.5901 -81408.1631 508.4945 0.0000 0.0000 24439.1693 -37118.7406 310.5761 -61557.9100 -36943.0165 309.7463 1.5802 43.7743 349984.5132 7.8779 7.1728 LDB: ============= START OF LOAD BALANCING ============== 43749.2 LDB: ============== END OF LOAD BALANCING =============== 43749.2 LDB: =============== DONE WITH MIGRATION ================ 43749.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43749.6 LDB: Largest compute 3084 load 0.044857 is 13.6% of average load 0.328755 LDB: Average compute 0.011229 is 3.4% of average load 0.328755 LDB: TIME 43749.6 LOAD: AVG 0.328755 MAX 0.355558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43749.6 LOAD: AVG 0.328755 MAX 0.355558 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43749.6 LOAD: AVG 0.328755 MAX 0.346623 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43749.6 LDB: =============== DONE WITH MIGRATION ================ 43749.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43404500 -370.61 -339.398 -180.536 -339.398 33.5856 -250.483 -180.536 -250.483 8.7825 GPRESSURE: 43404500 -296.364 -356.379 -287.973 -397.681 -50.2482 -229.555 -54.9317 -89.4848 88.5561 PRESSAVG: 43404500 30.4425 38.9642 -49.0595 38.9642 -49.7728 -0.528759 -49.0595 -0.528759 -34.6136 GPRESSAVG: 43404500 31.5742 37.9654 -49.2968 42.1099 -49.4344 0.965878 -47.0513 -1.16016 -34.653 TIMING: 43404500 CPU: 43750.5, 0.00929673/step Wall: 43750.5, 0.00929673/step, 17.0324 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43404500 1915.6289 10406.5120 6866.9286 93.4538 -81565.1995 623.7322 0.0000 0.0000 24516.7279 -37142.2160 311.5618 -61658.9439 -36961.1366 311.4406 -109.4141 -86.0188 349046.7810 -17.9813 -17.5044 WRITING COORDINATES TO DCD FILE AT STEP 43405000 WRITING COORDINATES TO RESTART FILE AT STEP 43405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43405000 345.724 28.5699 -285.6 28.5699 -389.171 -239.047 -285.6 -239.047 246.294 GPRESSURE: 43405000 356.706 196.755 -396.744 -128.689 -267.216 -194.347 -133.347 -186.112 170.37 PRESSAVG: 43405000 68.7996 36.8076 10.4594 36.8076 -85.6696 -36.664 10.4594 -36.664 0.105442 GPRESSAVG: 43405000 68.8037 36.9483 13.1567 35.1495 -85.7718 -38.3347 9.69392 -33.6733 -0.784917 TIMING: 43405000 CPU: 43755.1, 0.00929076/step Wall: 43755.1, 0.00929076/step, 17.0202 hours remaining, 3901.652344 MB of memory 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 1899.3557 10500.3210 6937.9637 100.2814 -81388.6653 619.3676 0.0000 0.0000 24351.6099 -36979.7661 309.4634 -61331.3759 -36800.7034 310.2021 67.6158 86.6200 349507.5011 -5.5882 -5.9177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43405000 PRESSURE: 43405500 99.111 -142.434 48.7759 -142.434 -437.181 97.4265 48.7759 97.4265 -519.064 GPRESSURE: 43405500 -91.3411 -211.278 -57.9652 -104.628 -310.537 32.0567 -57.1791 77.6382 -440.317 PRESSAVG: 43405500 48.5595 67.649 -6.38761 67.649 -54.3299 -48.5905 -6.38761 -48.5905 -7.45566 GPRESSAVG: 43405500 47.8016 66.7444 -7.55278 65.9036 -54.987 -49.6988 -7.95066 -48.1024 -5.5375 TIMING: 43405500 CPU: 43759.8, 0.00924999/step Wall: 43759.8, 0.00924999/step, 16.9442 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43405500 1910.3447 10576.6305 6930.3211 96.6605 -81586.3285 601.4007 0.0000 0.0000 24427.6523 -37043.3187 310.4298 -61470.9710 -36870.0782 310.3133 -285.7111 -280.7319 349302.8611 -4.4087 -4.2409 LDB: ============= START OF LOAD BALANCING ============== 43764.1 LDB: ============== END OF LOAD BALANCING =============== 43764.1 LDB: =============== DONE WITH MIGRATION ================ 43764.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43764.5 LDB: Largest compute 3083 load 0.045156 is 13.6% of average load 0.331182 LDB: Average compute 0.011321 is 3.4% of average load 0.331182 LDB: TIME 43764.5 LOAD: AVG 0.331182 MAX 0.363357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43764.5 LOAD: AVG 0.331182 MAX 0.363357 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43764.5 LOAD: AVG 0.331182 MAX 0.349187 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43764.5 LDB: =============== DONE WITH MIGRATION ================ 43764.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43406000 -487.431 38.0694 236.153 38.0694 -519.323 -326.96 236.153 -326.96 -18.6061 GPRESSURE: 43406000 -444.101 70.1516 369.133 93.142 -465.151 -279.584 178.089 -255.757 -73.6328 PRESSAVG: 43406000 -13.0199 39.6647 -47.9977 39.6647 -58.2668 -79.1381 -47.9977 -79.1381 -3.92245 GPRESSAVG: 43406000 -14.5134 40.1594 -47.8721 40.9617 -58.5716 -78.19 -48.692 -79.7473 -5.15178 TIMING: 43406000 CPU: 43764.4, 0.00928986/step Wall: 43764.4, 0.00928986/step, 17.0159 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43406000 1979.7646 10461.9791 6894.4872 96.9439 -81375.9390 441.7845 0.0000 0.0000 24626.5612 -36874.4185 312.9575 -61500.9797 -36690.3541 311.3024 -341.7869 -327.6284 348949.9046 -25.0697 -26.0789 PRESSURE: 43406500 -811.839 -138.701 -146.465 -138.701 326.571 -166.092 -146.465 -166.092 -354.674 GPRESSURE: 43406500 -649.768 -43.9822 -77.632 -176.514 128.45 -164.186 -212.78 -261.694 -273.967 PRESSAVG: 43406500 11.5811 -27.3683 -12.7206 -27.3683 -1.40691 -35.6278 -12.7206 -35.6278 13.9865 GPRESSAVG: 43406500 12.4534 -25.4747 -14.3085 -26.8898 -1.5686 -36.906 -10.5339 -37.229 13.8069 TIMING: 43406500 CPU: 43769.1, 0.0092624/step Wall: 43769.1, 0.0092624/step, 16.9643 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43406500 1883.8178 10524.0622 6886.9069 89.2212 -81491.1508 533.6620 0.0000 0.0000 24356.4660 -37217.0147 309.5251 -61573.4808 -37048.4734 310.4110 -279.9805 -265.0951 350176.9885 8.0536 8.2306 PRESSURE: 43407000 -117.732 -275.001 -28.7223 -275.001 -199.758 -179.434 -28.7223 -179.434 275.931 GPRESSURE: 43407000 -120.94 -313.166 10.921 -264.24 -56.5941 -225.394 119.101 -111.126 150.698 PRESSAVG: 43407000 65.9173 -23.6852 -48.057 -23.6852 -25.3784 -65.4542 -48.057 -65.4542 27.2108 GPRESSAVG: 43407000 66.789 -25.4052 -46.2784 -22.9877 -23.5183 -67.0094 -47.9552 -64.1803 27.5337 TIMING: 43407000 CPU: 43773.7, 0.00929164/step Wall: 43773.7, 0.00929163/step, 17.0166 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43407000 1926.4152 10477.2236 6925.3612 103.4127 -81330.2019 562.0275 0.0000 0.0000 24481.6698 -36854.0920 311.1162 -61335.7617 -36678.2285 310.4471 -13.8529 -8.9456 348745.1179 22.5832 23.6015 LDB: ============= START OF LOAD BALANCING ============== 43778.9 LDB: ============== END OF LOAD BALANCING =============== 43778.9 LDB: =============== DONE WITH MIGRATION ================ 43778.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43779.3 LDB: Largest compute 454 load 0.044600 is 13.5% of average load 0.329514 LDB: Average compute 0.011245 is 3.4% of average load 0.329514 LDB: TIME 43779.3 LOAD: AVG 0.329514 MAX 0.351987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43779.3 LOAD: AVG 0.329514 MAX 0.351987 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43779.3 LOAD: AVG 0.329514 MAX 0.347298 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43779.3 LDB: =============== DONE WITH MIGRATION ================ 43779.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43407500 280.327 152.518 -75.4518 152.518 545.65 -95.9074 -75.4518 -95.9074 369.501 GPRESSURE: 43407500 300.925 262.942 -44.1051 224.532 461.976 -232.594 134.401 -61.1942 489.917 PRESSAVG: 43407500 31.736 30.5682 -28.0605 30.5682 -32.8965 -50.9793 -28.0605 -50.9793 -10.8416 GPRESSAVG: 43407500 30.3947 30.08 -27.8281 30.4406 -32.2219 -54.4821 -28.5271 -48.8822 -11.1271 TIMING: 43407500 CPU: 43778.3, 0.00927137/step Wall: 43778.3, 0.00927137/step, 16.9782 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43407500 1859.2511 10498.6673 6923.3086 102.1665 -81274.4944 592.5204 0.0000 0.0000 24647.5024 -36651.0781 313.2237 -61298.5805 -36470.0227 312.4242 398.4929 417.6057 348632.4673 -4.0007 -4.3181 PRESSURE: 43408000 234.663 36.8986 -308.619 36.8986 123.561 -216.227 -308.619 -216.227 504.131 GPRESSURE: 43408000 294.106 162.878 -257.822 93.3078 83.1636 -186.823 -348.357 -67.6091 573.737 PRESSAVG: 43408000 12.3285 23.0992 49.1172 23.0992 22.1202 7.95189 49.1172 7.95189 30.0811 GPRESSAVG: 43408000 13.5233 23.7229 47.8216 26.4534 22.8897 7.77559 50.404 6.2882 29.5571 TIMING: 43408000 CPU: 43783, 0.00926047/step Wall: 43783, 0.00926047/step, 16.9569 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43408000 1925.2681 10410.1835 6909.8956 87.1612 -81567.9135 764.0124 0.0000 0.0000 24327.5305 -37143.8621 309.1574 -61471.3926 -36975.8020 311.3351 287.4516 317.0021 348637.6989 21.5099 21.9900 PRESSURE: 43408500 -209.911 276.309 -171.111 276.309 -255.725 292.507 -171.111 292.507 -335.413 GPRESSURE: 43408500 -209.474 389.426 -252.027 -5.15244 -180.554 254.902 -315.286 229.481 -268.055 PRESSAVG: 43408500 12.091 -13.9843 -45.6851 -13.9843 25.7081 -17.2217 -45.6851 -17.2217 16.6829 GPRESSAVG: 43408500 11.3262 -12.3182 -46.9373 -13.2893 27.0905 -17.2413 -47.7428 -16.3483 14.97 TIMING: 43408500 CPU: 43787.6, 0.00925631/step Wall: 43787.6, 0.00925631/step, 16.948 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43408500 1875.1918 10419.2346 6812.9616 81.4402 -81621.9136 622.1462 0.0000 0.0000 24211.6610 -37599.2782 307.6849 -61810.9393 -37422.1371 309.5835 -267.0161 -219.3609 350914.6399 18.1607 17.7956 LDB: ============= START OF LOAD BALANCING ============== 43793.7 LDB: ============== END OF LOAD BALANCING =============== 43793.7 LDB: =============== DONE WITH MIGRATION ================ 43793.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43794.1 LDB: Largest compute 3084 load 0.048607 is 14.7% of average load 0.329619 LDB: Average compute 0.011234 is 3.4% of average load 0.329619 LDB: TIME 43794.1 LOAD: AVG 0.329619 MAX 0.349646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43794.1 LOAD: AVG 0.329619 MAX 0.349646 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43794.1 LOAD: AVG 0.329619 MAX 0.347346 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43794.1 LDB: =============== DONE WITH MIGRATION ================ 43794.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43409000 -147.011 -168.013 -53.7211 -168.013 303.153 -212.969 -53.7211 -212.969 -209.146 GPRESSURE: 43409000 0.12767 -167.498 3.03635 -66.6882 225.576 -121.096 -52.6478 -213.967 -206.707 PRESSAVG: 43409000 -6.23611 -12.4497 -8.96893 -12.4497 -8.21055 -46.3503 -8.96893 -46.3503 -25.8627 GPRESSAVG: 43409000 -8.43778 -11.8392 -7.48577 -12.261 -7.49081 -46.2951 -8.65934 -44.4671 -27.5096 TIMING: 43409000 CPU: 43792.2, 0.00924489/step Wall: 43792.2, 0.00924489/step, 16.9259 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43409000 1870.9194 10335.8302 6868.2351 86.4324 -81616.1107 709.1066 0.0000 0.0000 24428.6810 -37316.9059 310.4429 -61745.5869 -37137.2194 308.7753 -17.6682 6.3321 350530.6210 -13.4364 -14.4794 PRESSURE: 43409500 190.498 -124.824 108.423 -124.824 111.772 -79.7332 108.423 -79.7332 -383.943 GPRESSURE: 43409500 291.499 -127.698 39.6186 -169.312 106.487 -99.8691 101.825 -114.265 -389.595 PRESSAVG: 43409500 27.7964 15.5863 27.4016 15.5863 -28.4946 13.3854 27.4016 13.3854 -10.4313 GPRESSAVG: 43409500 26.835 16.8053 26.9945 14.4786 -29.8898 12.4139 26.7597 14.7485 -9.98027 TIMING: 43409500 CPU: 43796.8, 0.00919793/step Wall: 43796.8, 0.00919793/step, 16.8386 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43409500 1941.7128 10408.4920 6878.3668 85.2204 -81631.2978 532.8566 0.0000 0.0000 24524.4940 -37260.1551 311.6605 -61784.6492 -37083.4360 309.5556 -27.2243 2.7970 349549.3304 -3.7099 -4.3450 PRESSURE: 43410000 443.187 341.444 206.796 341.444 301.397 -182.76 206.796 -182.76 226.771 GPRESSURE: 43410000 298.554 510.581 69.077 211.12 319.773 -171.553 246.152 -83.9758 366.117 PRESSAVG: 43410000 35.5439 33.9713 65.4901 33.9713 -18.2305 15.4 65.4901 15.4 -0.00509932 GPRESSAVG: 43410000 36.4504 33.5951 64.3724 33.5737 -19.7252 14.6682 65.3083 14.5976 -0.770073 TIMING: 43410000 CPU: 43801.5, 0.0093073/step Wall: 43801.5, 0.0093073/step, 17.0375 hours remaining, 3901.652344 MB of memory 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 1894.7174 10553.2617 6857.3974 95.1077 -81811.4115 772.4454 0.0000 0.0000 24454.3461 -37184.1358 310.7690 -61638.4819 -36994.3224 310.7189 323.7850 328.1480 349114.2685 5.7694 5.3184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43410000 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: 43410500 75.9784 -215.022 5.02078 -215.022 463.952 105.455 5.02078 105.455 103.097 GPRESSURE: 43410500 252.544 -195.233 73.4417 -347.285 401.075 77.2197 -118.72 109.251 62.7829 PRESSAVG: 43410500 13.3601 59.4995 20.9094 59.4995 -23.1761 23.9139 20.9094 23.9139 -5.31325 GPRESSAVG: 43410500 11.829 59.5195 20.0582 58.5156 -22.7482 26.4542 20.8153 21.4941 -4.52775 TIMING: 43410500 CPU: 43806.1, 0.00924066/step Wall: 43806.1, 0.00924066/step, 16.9143 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43410500 1931.1094 10489.1817 6911.2015 93.5508 -81847.3314 822.1173 0.0000 0.0000 24310.4790 -37289.6918 308.9407 -61600.1707 -37117.7493 309.3871 214.3425 238.8008 350026.7463 -5.0431 -5.1490 LDB: ============= START OF LOAD BALANCING ============== 43808.5 LDB: ============== END OF LOAD BALANCING =============== 43808.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43808.5 LDB: ============= START OF LOAD BALANCING ============== 43808.9 LDB: Largest compute 3084 load 0.045762 is 13.9% of average load 0.329073 LDB: Average compute 0.011247 is 3.4% of average load 0.329073 LDB: TIME 43808.9 LOAD: AVG 0.329073 MAX 0.354781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43808.9 LOAD: AVG 0.329073 MAX 0.354781 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43808.9 LOAD: AVG 0.329073 MAX 0.346925 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43808.9 LDB: =============== DONE WITH MIGRATION ================ 43808.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43411000 367.007 244.795 195.465 244.795 -214.72 -523.597 195.465 -523.597 64.2702 GPRESSURE: 43411000 352.57 123.393 67.8979 203.225 -141.631 -436.391 71.3199 -466.962 58.5263 PRESSAVG: 43411000 34.7862 34.2318 11.3532 34.2318 -7.11885 -2.5899 11.3532 -2.5899 -7.96467 GPRESSAVG: 43411000 34.293 32.9534 11.1521 36.4205 -8.08032 -1.47671 12.2212 -2.39819 -7.2777 TIMING: 43411000 CPU: 43810.7, 0.00926584/step Wall: 43810.7, 0.00926584/step, 16.9591 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43411000 1885.6770 10434.2683 6879.7932 92.9598 -81503.2427 591.7435 0.0000 0.0000 24530.5703 -37088.2307 311.7377 -61618.8009 -36899.1242 309.9965 72.1857 89.8218 349790.5099 6.5676 6.3116 PRESSURE: 43411500 -36.9694 -144.805 94.4477 -144.805 -35.5354 -270.086 94.4477 -270.086 114.489 GPRESSURE: 43411500 -101.541 -209.856 58.4125 -18.862 82.3702 -247.423 110.651 -213.988 138.815 PRESSAVG: 43411500 50.0825 30.3079 30.403 30.3079 -16.6224 66.2023 30.403 66.2023 -13.8409 GPRESSAVG: 43411500 51.1438 30.0701 32.0292 29.7334 -16.8762 64.3727 29.4043 66.7241 -13.6092 TIMING: 43411500 CPU: 43815.3, 0.00919132/step Wall: 43815.3, 0.00919132/step, 16.8214 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43411500 1938.8781 10394.2739 6927.2427 93.2795 -81512.1036 678.6581 0.0000 0.0000 24270.5395 -37209.2317 308.4332 -61479.7712 -37026.2945 309.7374 13.9948 39.8815 351396.8718 6.5397 6.8861 PRESSURE: 43412000 -264.031 44.6245 -190.687 44.6245 -598.834 -255.252 -190.687 -255.252 371.323 GPRESSURE: 43412000 -151.185 165.679 -314.205 -63.7761 -595.766 -220.864 -1.80755 -102.908 338.891 PRESSAVG: 43412000 -25.527 53.6041 8.68369 53.6041 -45.7686 -24.9825 8.68369 -24.9825 -12.8985 GPRESSAVG: 43412000 -25.5091 56.9676 9.45025 52.6131 -45.0275 -24.3204 8.35952 -25.5036 -12.4775 TIMING: 43412000 CPU: 43819.9, 0.00924313/step Wall: 43819.9, 0.00924314/step, 16.9149 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43412000 1883.8118 10539.8714 6913.1676 102.7139 -81298.6102 557.8293 0.0000 0.0000 24403.6681 -36897.5480 310.1250 -61301.2161 -36716.6723 310.2449 -163.8473 -136.0199 350482.1155 -28.0647 -27.6714 LDB: ============= START OF LOAD BALANCING ============== 43823.3 LDB: ============== END OF LOAD BALANCING =============== 43823.3 LDB: =============== DONE WITH MIGRATION ================ 43823.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43823.7 LDB: Largest compute 3083 load 0.043600 is 13.3% of average load 0.328414 LDB: Average compute 0.011205 is 3.4% of average load 0.328414 LDB: TIME 43823.7 LOAD: AVG 0.328414 MAX 0.354123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43823.7 LOAD: AVG 0.328414 MAX 0.354123 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43823.7 LOAD: AVG 0.328414 MAX 0.346238 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43823.7 LDB: =============== DONE WITH MIGRATION ================ 43823.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43412500 -114.105 -12.8086 265.404 -12.8086 -761.95 182.391 265.404 182.391 -315.356 GPRESSURE: 43412500 -107.471 -171.928 253.383 -47.4208 -652.213 90.1082 269.301 72.6627 -356.327 PRESSAVG: 43412500 -26.6929 -13.2343 16.5203 -13.2343 0.302963 -49.4603 16.5203 -49.4603 17.0723 GPRESSAVG: 43412500 -27.9338 -14.4239 15.8206 -11.9086 0.944648 -49.7814 16.0131 -50.5288 17.2486 TIMING: 43412500 CPU: 43824.6, 0.00925647/step Wall: 43824.6, 0.00925647/step, 16.938 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43412500 1937.9527 10465.7747 6894.6800 90.6466 -81194.9835 537.1049 0.0000 0.0000 24399.2919 -36869.5327 310.0694 -61268.8246 -36689.9573 310.8914 -397.1370 -372.0037 349875.2286 -3.1059 -3.2469 PRESSURE: 43413000 -9.70865 310.188 -46.125 310.188 30.5596 75.3281 -46.125 75.3281 38.987 GPRESSURE: 43413000 49.4763 108.27 -21.7883 357.389 -37.883 197.408 56.9579 115.606 89.9463 PRESSAVG: 43413000 66.7859 -16.5007 32.5588 -16.5007 -28.2541 4.23018 32.5588 4.23018 3.98856 GPRESSAVG: 43413000 66.088 -15.7988 32.6442 -14.9 -28.2861 5.64765 34.2999 1.03219 3.56581 TIMING: 43413000 CPU: 43829.2, 0.00920033/step Wall: 43829.2, 0.00920033/step, 16.834 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43413000 1930.5038 10442.0820 6949.7014 75.1748 -81700.7066 851.8901 0.0000 0.0000 24256.1330 -37195.2216 308.2501 -61451.3545 -37029.2902 310.8516 19.9460 33.8465 349418.5812 14.1735 13.7892 PRESSURE: 43413500 -135.271 57.1562 -225.298 57.1562 -445.673 -196.89 -225.298 -196.89 -353.394 GPRESSURE: 43413500 -137.884 105.683 -156.661 122.132 -366.923 -256.748 -48.223 -232.088 -359.621 PRESSAVG: 43413500 11.6001 25.8959 -36.9255 25.8959 -9.32238 -36.5705 -36.9255 -36.5705 -7.16263 GPRESSAVG: 43413500 9.8052 29.0355 -36.3098 25.3873 -10.1508 -39.5045 -38.2232 -32.4594 -8.32483 TIMING: 43413500 CPU: 43833.8, 0.00923876/step Wall: 43833.8, 0.00923876/step, 16.9031 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43413500 1892.6365 10469.0796 6851.5570 78.4141 -81368.2653 582.4124 0.0000 0.0000 24394.4985 -37099.6672 310.0085 -61494.1657 -36926.0431 309.5975 -311.4457 -288.1424 350622.7088 -1.6283 -2.8901 LDB: ============= START OF LOAD BALANCING ============== 43838.1 LDB: ============== END OF LOAD BALANCING =============== 43838.1 LDB: =============== DONE WITH MIGRATION ================ 43838.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43838.5 LDB: Largest compute 3083 load 0.045156 is 13.8% of average load 0.327781 LDB: Average compute 0.011215 is 3.4% of average load 0.327781 LDB: TIME 43838.5 LOAD: AVG 0.327781 MAX 0.355055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43838.5 LOAD: AVG 0.327781 MAX 0.355055 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43838.5 LOAD: AVG 0.327781 MAX 0.345063 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43838.5 LDB: =============== DONE WITH MIGRATION ================ 43838.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43414000 -189.495 64.7511 -283.978 64.7511 -483.027 2.21283 -283.978 2.21283 155.03 GPRESSURE: 43414000 -238.677 217.472 -301.216 -176.339 -446.69 -61.7064 -382.675 43.2761 172.008 PRESSAVG: 43414000 27.142 67.1468 19.3487 67.1468 -33.1088 -9.82024 19.3487 -9.82024 4.34943 GPRESSAVG: 43414000 28.8383 66.6124 20.7294 68.7227 -34.2557 -7.81457 18.9708 -12.3142 5.38353 TIMING: 43414000 CPU: 43838.4, 0.00928786/step Wall: 43838.4, 0.00928786/step, 16.9916 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43414000 1897.3993 10470.2877 6893.1474 84.6317 -81537.3304 559.4615 0.0000 0.0000 24275.1659 -37357.2370 308.4920 -61632.4029 -37185.9503 309.8868 -172.4975 -171.1193 350718.7865 -0.5391 -0.0113 PRESSURE: 43414500 254.244 125.308 446.903 125.308 104.424 -126.018 446.903 -126.018 -180.997 GPRESSURE: 43414500 301.072 3.49399 429.54 103.696 61.5543 -99.0789 555.502 -20.5129 -59.0506 PRESSAVG: 43414500 -14.2286 16.7446 24.4428 16.7446 -14.0869 34.5047 24.4428 34.5047 -27.8679 GPRESSAVG: 43414500 -15.0113 16.33 23.2098 17.8297 -13.6144 35.331 25.1418 32.5294 -27.9065 TIMING: 43414500 CPU: 43843, 0.00923073/step Wall: 43843, 0.00923073/step, 16.8858 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43414500 1780.2915 10440.0591 6906.6690 99.3280 -81869.7826 789.9766 0.0000 0.0000 24604.7972 -37248.6612 312.6810 -61853.4584 -37066.8880 309.7274 59.2237 101.1921 348913.5894 -18.7278 -18.8441 PRESSURE: 43415000 -14.9703 -176.303 -621.386 -176.303 -73.5352 76.3477 -621.386 76.3477 106.885 GPRESSURE: 43415000 17.1333 61.9227 -666.908 -158.506 -66.6423 203.568 -556.612 116.765 174.488 PRESSAVG: 43415000 7.33484 14.6607 -23.6022 14.6607 -20.8694 41.8592 -23.6022 41.8592 16.9215 GPRESSAVG: 43415000 9.42074 16.3863 -23.15 15.7648 -20.9289 41.4436 -24.1916 44.2504 17.3135 TIMING: 43415000 CPU: 43847.7, 0.00925147/step Wall: 43847.7, 0.00925147/step, 16.9225 hours remaining, 3901.652344 MB of memory 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 1892.2205 10375.0376 6871.5839 88.5559 -81689.4539 633.3747 0.0000 0.0000 24203.7557 -37624.9256 307.5845 -61828.6813 -37453.6195 308.9094 6.1267 41.6596 348508.8950 1.1290 1.9351 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 LDB: ============= START OF LOAD BALANCING ============== 43852.9 LDB: ============== END OF LOAD BALANCING =============== 43852.9 LDB: =============== DONE WITH MIGRATION ================ 43852.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43853.3 LDB: Largest compute 3084 load 0.043608 is 13.2% of average load 0.330384 LDB: Average compute 0.011284 is 3.4% of average load 0.330384 LDB: TIME 43853.3 LOAD: AVG 0.330384 MAX 0.357356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43853.3 LOAD: AVG 0.330384 MAX 0.357356 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43853.3 LOAD: AVG 0.330384 MAX 0.347966 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43853.3 LDB: =============== DONE WITH MIGRATION ================ 43853.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43415500 -200.371 -59.8929 185.922 -59.8929 560.566 107.839 185.922 107.839 252.423 GPRESSURE: 43415500 -315.586 -200.389 136.453 6.54283 665.668 97.7861 136.973 0.73852 265.031 PRESSAVG: 43415500 28.1697 24.9814 44.1994 24.9814 -33.2366 26.903 44.1994 26.903 11.3624 GPRESSAVG: 43415500 27.8352 24.6697 41.2558 25.2985 -32.7064 26.8446 44.8545 27.5194 10.6086 TIMING: 43415500 CPU: 43852.3, 0.00928468/step Wall: 43852.3, 0.00928468/step, 16.9819 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43415500 1947.7836 10509.1148 6858.5702 94.8719 -81721.9588 778.5390 0.0000 0.0000 24361.6395 -37171.4399 309.5909 -61533.0794 -36995.9577 309.3908 204.2058 205.0379 349369.4582 2.0985 1.9125 PRESSURE: 43416000 -71.5491 370.668 213.19 370.668 108.855 -243.68 213.19 -243.68 -641.455 GPRESSURE: 43416000 -31.9509 229.407 167.24 269.327 122.873 -285.808 277.874 -172.044 -604.579 PRESSAVG: 43416000 15.2312 1.54543 101.41 1.54543 21.0844 -63.5517 101.41 -63.5517 -8.98084 GPRESSAVG: 43416000 17.0471 2.2011 100.545 0.188425 20.4952 -61.8696 102.213 -63.9611 -10.1996 TIMING: 43416000 CPU: 43857, 0.00932278/step Wall: 43857, 0.00932278/step, 17.0503 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43416000 2001.5875 10607.0825 6968.9819 87.8210 -81424.3538 507.8553 0.0000 0.0000 24464.4231 -36786.6025 310.8971 -61251.0256 -36617.0646 311.0812 -201.3829 -171.2189 349227.5755 9.1116 9.1142 PRESSURE: 43416500 -518.384 267.985 -26.9349 267.985 17.9723 75.1572 -26.9349 75.1572 661.281 GPRESSURE: 43416500 -416.159 160.633 -4.90846 272.023 67.3824 116.374 1.83064 77.489 582.882 PRESSAVG: 43416500 -47.6036 2.76914 -47.2703 2.76914 40.6201 -12.7687 -47.2703 -12.7687 34.4451 GPRESSAVG: 43416500 -47.1847 3.15148 -46.9792 2.11605 43.0457 -11.0974 -48.0645 -12.7634 33.2519 TIMING: 43416500 CPU: 43861.6, 0.0092767/step Wall: 43861.6, 0.0092767/step, 16.9648 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43416500 1980.1019 10521.0502 6956.4290 91.0490 -81264.0432 515.5571 0.0000 0.0000 24275.9987 -36923.8574 308.5025 -61199.8561 -36746.4500 311.6348 53.6229 78.0351 348987.4492 9.1539 9.7043 LDB: ============= START OF LOAD BALANCING ============== 43867.8 LDB: ============== END OF LOAD BALANCING =============== 43867.8 LDB: =============== DONE WITH MIGRATION ================ 43867.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43868.2 LDB: Largest compute 454 load 0.043684 is 13.3% of average load 0.328885 LDB: Average compute 0.011213 is 3.4% of average load 0.328885 LDB: TIME 43868.2 LOAD: AVG 0.328885 MAX 0.36131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43868.2 LOAD: AVG 0.328885 MAX 0.36131 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43868.2 LOAD: AVG 0.328885 MAX 0.346388 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43868.2 LDB: =============== DONE WITH MIGRATION ================ 43868.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43417000 -158.212 -0.882278 130.775 -0.882278 47.3817 -212.824 130.775 -212.824 8.60562 GPRESSURE: 43417000 -201.353 -135.793 112.859 5.84059 -37.4461 -205.21 1.80563 -66.7843 209.551 PRESSAVG: 43417000 -72.1653 0.718555 -23.8178 0.718555 34.1627 42.3652 -23.8178 42.3652 -1.22304 GPRESSAVG: 43417000 -71.5399 0.692474 -23.8917 -0.596254 35.1219 42.4193 -23.9693 42.3411 -2.22151 TIMING: 43417000 CPU: 43866.3, 0.00930247/step Wall: 43866.3, 0.00930247/step, 17.0106 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43417000 1930.0915 10435.3132 6887.0997 90.3772 -81135.0177 482.6591 0.0000 0.0000 24379.2076 -36930.2694 309.8141 -61309.4770 -36751.4159 309.6349 -34.0751 -9.7497 350487.5523 -13.0752 -12.8798 PRESSURE: 43417500 543.219 -12.3358 -202.732 -12.3358 346.877 460.418 -202.732 460.418 297.327 GPRESSURE: 43417500 513.995 68.0091 -242.281 33.2906 279.812 477.466 -142.233 303.248 392.566 PRESSAVG: 43417500 5.60697 48.4163 -18.4115 48.4163 2.91713 0.00615225 -18.4115 0.00615224 -19.5459 GPRESSAVG: 43417500 5.23413 48.7369 -19.8879 48.3118 2.22377 -0.697343 -17.0694 2.05528 -18.9076 TIMING: 43417500 CPU: 43870.9, 0.00920627/step Wall: 43870.9, 0.00920627/step, 16.8334 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43417500 1927.0661 10456.8216 6918.6537 90.5982 -81417.4296 704.7634 0.0000 0.0000 24395.0626 -36924.4640 310.0156 -61319.5266 -36738.8827 310.4951 395.8079 395.4579 349920.9367 -3.6739 -3.8166 PRESSURE: 43418000 611.853 84.5185 -65.0582 84.5185 -191.739 -235.196 -65.0582 -235.196 -200.792 GPRESSURE: 43418000 567.756 39.7917 -5.81145 -102.852 -117.265 -246.066 -1.04174 -99.2483 -140.415 PRESSAVG: 43418000 48.8546 -25.0958 -1.62195 -25.0958 -21.9001 -17.3346 -1.62195 -17.3346 1.99732 GPRESSAVG: 43418000 51.6814 -22.842 -3.36064 -24.8358 -21.7386 -15.9071 -2.94217 -17.6373 2.261 TIMING: 43418000 CPU: 43875.5, 0.00925791/step Wall: 43875.5, 0.00925791/step, 16.9265 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43418000 1849.9810 10419.1028 6890.6224 99.4747 -81286.6023 583.7065 0.0000 0.0000 24285.3099 -37158.4050 308.6209 -61443.7149 -36969.6698 310.4515 73.1073 103.3584 350711.2506 9.6506 10.7346 PRESSURE: 43418500 360.3 47.9672 -150.12 47.9672 108.907 -173.654 -150.12 -173.654 168.83 GPRESSURE: 43418500 275.883 -43.073 -94.8049 226.275 331.06 -85.7431 -36.5599 -154.076 29.4946 PRESSAVG: 43418500 44.027 19.0605 5.17444 19.0605 4.04512 44.0992 5.17444 44.0992 -4.41743 GPRESSAVG: 43418500 42.5896 19.1624 5.74199 19.923 5.49118 44.0903 4.85273 44.398 -5.56899 TIMING: 43418500 CPU: 43880.1, 0.00920612/step Wall: 43880.1, 0.00920612/step, 16.8306 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43418500 1922.7405 10506.6693 6838.7097 95.7318 -81465.8376 690.6246 0.0000 0.0000 24366.1717 -37045.1900 309.6485 -61411.3617 -36865.1232 309.4991 212.6787 212.1458 351027.6845 14.5516 14.1706 LDB: ============= START OF LOAD BALANCING ============== 43882.6 LDB: ============== END OF LOAD BALANCING =============== 43882.6 LDB: =============== DONE WITH MIGRATION ================ 43882.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43882.9 LDB: Largest compute 666 load 0.040998 is 12.5% of average load 0.328536 LDB: Average compute 0.011187 is 3.4% of average load 0.328536 LDB: TIME 43882.9 LOAD: AVG 0.328536 MAX 0.351777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43882.9 LOAD: AVG 0.328536 MAX 0.351777 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43882.9 LOAD: AVG 0.328536 MAX 0.346182 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43882.9 LDB: =============== DONE WITH MIGRATION ================ 43882.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43419000 701.392 230.283 146.86 230.283 81.1771 -294.817 146.86 -294.817 289.059 GPRESSURE: 43419000 605.4 90.389 164.601 325.436 47.9773 -31.3385 88.83 -249.627 456.076 PRESSAVG: 43419000 26.6306 44.1832 82.8357 44.1832 -33.0343 75.9443 82.8357 75.9443 23.0058 GPRESSAVG: 43419000 27.7005 43.1988 81.6794 43.7723 -34.4602 76.1234 83.2613 75.8713 21.9259 TIMING: 43419000 CPU: 43884.7, 0.00930289/step Wall: 43884.7, 0.00930289/step, 17.0062 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43419000 1896.7899 10561.5598 6933.3721 94.4798 -81400.2741 526.1761 0.0000 0.0000 24433.0457 -36954.8508 310.4983 -61387.8964 -36777.0504 310.5596 357.2094 369.8177 349145.1577 5.5340 5.0554 PRESSURE: 43419500 -170.881 -34.7156 566.648 -34.7156 -133.004 -83.3037 566.648 -83.3037 365.355 GPRESSURE: 43419500 -227.295 -165.69 402.245 -20.0889 -55.6026 -28.8643 619.355 146.462 374.602 PRESSAVG: 43419500 -44.9198 20.0637 73.935 20.0637 -13.772 33.0903 73.935 33.0903 -5.91498 GPRESSAVG: 43419500 -46.0912 20.2721 74.9731 22.0463 -11.6322 33.1807 76.3155 33.7571 -5.94855 TIMING: 43419500 CPU: 43889.4, 0.00931704/step Wall: 43889.4, 0.00931704/step, 17.0308 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43419500 1895.6667 10475.7060 6893.5075 87.1569 -81603.3061 791.7219 0.0000 0.0000 24285.8622 -37173.6849 308.6279 -61459.5471 -37002.0141 310.5093 20.4898 30.5682 351417.9012 -21.5356 -21.2240 PRESSURE: 43420000 221.13 26.7794 40.7682 26.7794 178.03 -132.994 40.7682 -132.994 32.9892 GPRESSURE: 43420000 279.022 12.1032 -28.3161 201.515 267.899 -132.42 16.078 -60.4826 -96.3984 PRESSAVG: 43420000 5.94876 -52.5976 100.842 -52.5976 2.98798 5.48558 100.842 5.48558 34.5255 GPRESSAVG: 43420000 7.05388 -51.2614 101.062 -50.6402 2.77904 2.13515 100.097 5.28863 34.4701 TIMING: 43420000 CPU: 43894.1, 0.00938415/step Wall: 43894.1, 0.00938415/step, 17.1521 hours remaining, 3901.652344 MB of memory 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 1897.4046 10521.8004 6896.2003 103.1003 -81492.8564 540.3218 0.0000 0.0000 24463.6870 -37070.3420 310.8877 -61534.0290 -36884.8518 309.7771 144.0496 150.1741 349781.8108 14.4874 14.7677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43420000 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 LDB: ============= START OF LOAD BALANCING ============== 43897.5 LDB: ============== END OF LOAD BALANCING =============== 43897.5 LDB: =============== DONE WITH MIGRATION ================ 43897.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43897.9 LDB: Largest compute 454 load 0.042434 is 12.9% of average load 0.328213 LDB: Average compute 0.011253 is 3.4% of average load 0.328213 LDB: TIME 43897.9 LOAD: AVG 0.328213 MAX 0.350549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43897.9 LOAD: AVG 0.328213 MAX 0.350549 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43897.9 LOAD: AVG 0.328213 MAX 0.345922 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43897.9 LDB: =============== DONE WITH MIGRATION ================ 43897.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43420500 -170.49 -122.841 172.691 -122.841 177.248 -116.401 172.691 -116.401 187.516 GPRESSURE: 43420500 30.755 -140.456 7.4263 -144.15 -14.7274 -184.162 115.039 -237.88 210.525 PRESSAVG: 43420500 10.9147 -35.412 0.536623 -35.412 -35.9846 1.05106 0.536623 1.05106 4.27731 GPRESSAVG: 43420500 10.4932 -37.5593 1.74898 -35.0217 -35.5033 0.89615 0.788178 0.33932 4.1541 TIMING: 43420500 CPU: 43898.8, 0.00936033/step Wall: 43898.8, 0.00936033/step, 17.1073 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43420500 1902.9249 10424.4391 6907.1480 87.8828 -81500.2848 649.8003 0.0000 0.0000 24270.0271 -37258.0627 308.4267 -61528.0898 -37086.6173 310.4106 64.7580 75.5176 349916.7033 -6.9308 -6.9520 PRESSURE: 43421000 194.759 90.0522 209.948 90.0522 309.073 42.0156 209.948 42.0156 -317.09 GPRESSURE: 43421000 215.424 208.829 397.89 16.644 343.085 115.444 319.45 81.1356 -351.321 PRESSAVG: 43421000 -9.16695 -35.5423 10.4052 -35.5423 55.837 -72.4685 10.4052 -72.4685 18.8255 GPRESSAVG: 43421000 -8.20928 -35.8255 10.2008 -35.8281 54.4743 -73.5418 9.92706 -73.0163 18.67 TIMING: 43421000 CPU: 43903.4, 0.00927264/step Wall: 43903.4, 0.00927264/step, 16.9458 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43421000 1879.7829 10475.7237 6884.8024 81.0807 -81156.0635 330.4938 0.0000 0.0000 24277.4177 -37226.7624 308.5206 -61504.1801 -37057.5044 309.7073 62.2474 69.0627 350276.8722 21.8319 21.6450 PRESSURE: 43421500 -37.9184 76.0038 16.2782 76.0038 124.456 81.5387 16.2782 81.5387 415.938 GPRESSURE: 43421500 -88.0428 -68.6641 -101.647 -115.111 203.791 63.1118 126.489 265.491 455.065 PRESSAVG: 43421500 -32.2719 -4.52846 -2.83026 -4.52846 54.9365 -18.7956 -2.83026 -18.7956 3.43692 GPRESSAVG: 43421500 -34.5786 -3.77429 -3.0313 -4.20341 54.1225 -20.4715 -5.42532 -20.7195 3.39529 TIMING: 43421500 CPU: 43908.1, 0.00928309/step Wall: 43908.1, 0.00928309/step, 16.9636 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43421500 1898.1679 10316.3959 6906.9198 92.7375 -81658.7049 835.7994 0.0000 0.0000 24410.7805 -37197.9040 310.2154 -61608.6845 -37021.5903 309.3467 167.4918 190.2713 350005.2558 8.7005 7.6464 LDB: ============= START OF LOAD BALANCING ============== 43912.4 LDB: ============== END OF LOAD BALANCING =============== 43912.4 LDB: =============== DONE WITH MIGRATION ================ 43912.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43912.7 LDB: Largest compute 3084 load 0.043478 is 13.3% of average load 0.327706 LDB: Average compute 0.011215 is 3.4% of average load 0.327706 LDB: TIME 43912.7 LOAD: AVG 0.327706 MAX 0.360736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43912.7 LOAD: AVG 0.327706 MAX 0.360736 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43912.7 LOAD: AVG 0.327706 MAX 0.345229 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43912.7 LDB: =============== DONE WITH MIGRATION ================ 43912.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43422000 0.617771 235.022 -598.468 235.022 -557.377 -390.141 -598.468 -390.141 -671.5 GPRESSURE: 43422000 2.78435 285.655 -573.95 266.826 -418.13 -314.832 -352.637 -303.165 -771.414 PRESSAVG: 43422000 2.30224 -6.36423 -25.4489 -6.36423 31.6168 12.5119 -25.4489 12.5119 2.95497 GPRESSAVG: 43422000 1.9578 -5.36941 -25.3227 -5.16815 32.3863 15.7986 -26.0971 13.0379 2.88901 TIMING: 43422000 CPU: 43912.7, 0.00927906/step Wall: 43912.7, 0.00927905/step, 16.9549 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43422000 1979.0847 10522.0381 6936.8314 91.3175 -81535.3856 578.0773 0.0000 0.0000 24461.3830 -36966.6534 310.8584 -61428.0364 -36785.7272 309.9783 -409.4198 -395.5864 350456.8821 12.2913 12.4110 PRESSURE: 43422500 -352.611 -15.9741 -330.549 -15.9741 -158.634 -340.796 -330.549 -340.796 -304.096 GPRESSURE: 43422500 -480.751 101.784 -465.366 -136.095 -100.022 -291.731 -328.994 -318.846 -102.069 PRESSAVG: 43422500 4.16 -14.4027 -5.32293 -14.4027 -19.0378 -27.8339 -5.32293 -27.8339 -42.9176 GPRESSAVG: 43422500 2.71077 -14.5086 -5.86859 -14.4973 -18.4233 -30.7843 -5.06144 -27.0331 -42.2265 TIMING: 43422500 CPU: 43917.3, 0.0092709/step Wall: 43917.3, 0.00927091/step, 16.9387 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43422500 1913.5232 10525.5006 6933.9479 95.6385 -81659.6641 677.3594 0.0000 0.0000 24586.6268 -36927.0678 312.4501 -61513.6945 -36752.4561 310.5536 -271.7803 -227.6141 350342.1509 -19.2651 -19.3130 PRESSURE: 43423000 -333.148 125.911 -195.55 125.911 -324.02 264.997 -195.55 264.997 780.243 GPRESSURE: 43423000 -228.701 186.366 -340.252 200.043 -282.026 60.1527 -224.041 221.412 679.872 PRESSAVG: 43423000 14.2132 34.7767 8.5767 34.7767 -5.29873 2.57526 8.5767 2.57526 11.3625 GPRESSAVG: 43423000 15.1109 34.8948 7.83045 34.4033 -5.8109 3.11203 8.42166 2.25853 9.87482 TIMING: 43423000 CPU: 43922, 0.00927703/step Wall: 43922, 0.00927703/step, 16.9486 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43423000 1913.6862 10478.8908 6872.3335 92.3675 -81507.1236 615.2966 0.0000 0.0000 24223.2290 -37311.3201 307.8319 -61534.5491 -37131.7357 309.1081 41.0252 56.3816 348916.3466 6.7590 6.3916 LDB: ============= START OF LOAD BALANCING ============== 43927.2 LDB: ============== END OF LOAD BALANCING =============== 43927.2 LDB: =============== DONE WITH MIGRATION ================ 43927.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43927.6 LDB: Largest compute 1404 load 0.041133 is 12.5% of average load 0.329031 LDB: Average compute 0.011256 is 3.4% of average load 0.329031 LDB: TIME 43927.6 LOAD: AVG 0.329031 MAX 0.352559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43927.6 LOAD: AVG 0.329031 MAX 0.352559 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43927.6 LOAD: AVG 0.329031 MAX 0.346556 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43927.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43927.6 PRESSURE: 43423500 161.925 66.2032 63.9705 66.2032 -83.4672 -51.3962 63.9705 -51.3962 200.989 GPRESSURE: 43423500 145.892 268.447 159.354 -130.228 -13.977 6.49241 8.74748 -72.0571 252.755 PRESSAVG: 43423500 -18.0369 3.19536 23.3989 3.19536 -45.393 43.8387 23.3989 43.8387 -20.9275 GPRESSAVG: 43423500 -17.1577 2.8709 24.0349 3.75817 -45.6211 43.5757 26.14 43.6877 -21.1144 TIMING: 43423500 CPU: 43926.6, 0.00931558/step Wall: 43926.6, 0.00931558/step, 17.0178 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43423500 1939.1739 10465.1433 6884.4111 92.2840 -81792.2709 750.6067 0.0000 0.0000 24624.3370 -37036.3149 312.9293 -61660.6519 -36860.4107 310.3874 93.1488 128.2233 348316.4192 -28.1191 -27.9644 PRESSURE: 43424000 -234.726 186.187 194.777 186.187 211.354 150.49 194.777 150.49 76.3113 GPRESSURE: 43424000 -161.779 155.411 444.058 31.386 352.581 234.878 288.799 139.581 -72.6466 PRESSAVG: 43424000 5.86914 -24.8902 -1.6663 -24.8902 -76.8615 19.9987 -1.6663 19.9987 -6.89413 GPRESSAVG: 43424000 6.66934 -25.0675 -1.65434 -26.0741 -75.4894 20.2461 -3.38023 19.7383 -8.52623 TIMING: 43424000 CPU: 43931.3, 0.00932126/step Wall: 43931.3, 0.00932126/step, 17.0268 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43424000 1902.2588 10477.6558 6911.5991 95.0933 -81614.0759 599.9961 0.0000 0.0000 24515.4232 -37112.0497 311.5452 -61627.4728 -36924.4703 311.2933 17.6464 39.3853 348640.2235 -25.9622 -25.7821 PRESSURE: 43424500 775.223 -208.16 112.862 -208.16 266.733 43.5639 112.862 43.5639 -150.348 GPRESSURE: 43424500 758.474 -157.973 114.92 -279.405 229.465 -17.6446 278.778 -30.1213 -13.9888 PRESSAVG: 43424500 49.4967 -34.8909 24.0163 -34.8909 -65.1251 3.27887 24.0163 3.27887 5.73908 GPRESSAVG: 43424500 49.6994 -35.3427 24.2221 -33.6274 -66.4256 4.83822 24.4573 2.7346 5.77352 TIMING: 43424500 CPU: 43935.9, 0.00927473/step Wall: 43935.9, 0.00927473/step, 16.9406 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43424500 1928.7886 10385.5693 6914.8332 85.4587 -81565.6452 581.4229 0.0000 0.0000 24364.0546 -37305.5179 309.6216 -61669.5725 -37132.7329 309.8293 297.2027 324.6501 348967.6767 -3.2965 -3.6509 LDB: ============= START OF LOAD BALANCING ============== 43942.1 LDB: ============== END OF LOAD BALANCING =============== 43942.1 LDB: =============== DONE WITH MIGRATION ================ 43942.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43942.5 LDB: Largest compute 3083 load 0.042546 is 12.9% of average load 0.329303 LDB: Average compute 0.011249 is 3.4% of average load 0.329303 LDB: TIME 43942.5 LOAD: AVG 0.329303 MAX 0.355079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43942.5 LOAD: AVG 0.329303 MAX 0.355079 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43942.5 LOAD: AVG 0.329303 MAX 0.347214 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43942.5 LDB: =============== DONE WITH MIGRATION ================ 43942.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43425000 WRITING COORDINATES TO RESTART FILE AT STEP 43425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43425000 18.9264 241.25 -233.217 241.25 -94.7976 278.237 -233.217 278.237 185.723 GPRESSURE: 43425000 -100.35 200.797 -248.339 251.897 47.9313 310.008 -214.569 258.624 260.908 PRESSAVG: 43425000 -26.6214 1.93127 -1.82589 1.93127 0.159423 -9.67439 -1.82589 -9.67439 29.6119 GPRESSAVG: 43425000 -28.7625 -0.0552595 -1.97432 2.60399 1.1652 -11.05 -2.53181 -8.18541 29.3597 TIMING: 43425000 CPU: 43940.6, 0.00937306/step Wall: 43940.6, 0.00937306/step, 17.1189 hours remaining, 3901.652344 MB of memory 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 1920.6098 10434.5947 6976.2851 92.9821 -81735.1350 574.3021 0.0000 0.0000 24515.1850 -37221.1761 311.5422 -61736.3611 -37040.9887 310.1973 36.6173 69.4963 349951.3422 1.0500 0.5875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43425000 PRESSURE: 43425500 -406.124 309.722 -372.931 309.722 62.688 75.6872 -372.931 75.6872 -65.9295 GPRESSURE: 43425500 -354.956 76.6903 -309.352 154.996 95.4395 73.0526 -57.0437 -38.8941 -144.881 PRESSAVG: 43425500 -31.934 13.4063 12.5186 13.4063 -6.64067 5.62778 12.5186 5.62778 -0.817461 GPRESSAVG: 43425500 -30.0104 13.7218 12.2093 12.348 -7.00484 5.55952 11.7416 5.64937 -0.546619 TIMING: 43425500 CPU: 43945.2, 0.009246/step Wall: 43945.2, 0.009246/step, 16.8855 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43425500 1903.6454 10444.7697 6896.7495 81.2359 -81441.2251 427.0439 0.0000 0.0000 24355.0332 -37332.7474 309.5069 -61687.7806 -37141.5345 309.9613 -136.4553 -134.7991 351659.3233 -13.1307 -12.5206 PRESSURE: 43426000 -0.8088 150.778 -45.894 150.778 -114.558 -98.1578 -45.894 -98.1578 232.044 GPRESSURE: 43426000 147.284 281.417 -161.456 158.949 -29.4278 -171.445 -209.522 -10.5821 74.3641 PRESSAVG: 43426000 27.3468 14.1158 -8.44773 14.1158 -5.72286 -18.3456 -8.44773 -18.3456 9.54533 GPRESSAVG: 43426000 30.7859 14.7502 -8.01002 14.6177 -6.17045 -18.548 -7.77498 -18.6912 9.91715 TIMING: 43426000 CPU: 43949.8, 0.00922794/step Wall: 43949.8, 0.00922794/step, 16.8512 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43426000 1944.2508 10447.5577 6947.6703 96.1301 -81546.7384 441.0616 0.0000 0.0000 24384.5672 -37285.5006 309.8823 -61670.0679 -37110.0310 309.7355 38.8925 64.0734 349077.5114 10.3897 11.5109 PRESSURE: 43426500 -475.021 81.3286 -135.859 81.3286 -285.391 130.914 -135.859 130.914 51.078 GPRESSURE: 43426500 -351.539 167.821 -224.133 -12.8378 -384 82.0822 -19.0021 252.669 111.333 PRESSAVG: 43426500 44.2211 -18.3327 -72.5658 -18.3327 -40.7871 -21.6959 -72.5658 -21.6959 7.1633 GPRESSAVG: 43426500 44.6665 -19.3192 -71.1771 -18.6184 -39.6869 -24.3354 -72.7958 -21.9215 7.14932 TIMING: 43426500 CPU: 43954.4, 0.00916414/step Wall: 43954.4, 0.00916414/step, 16.7335 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43426500 1940.9432 10410.0390 6947.0829 91.5404 -81226.5624 444.9499 0.0000 0.0000 24268.8222 -37123.1848 308.4114 -61392.0070 -36946.8694 309.3062 -236.4446 -208.0690 351469.2896 3.5324 4.0430 LDB: ============= START OF LOAD BALANCING ============== 43956.9 LDB: ============== END OF LOAD BALANCING =============== 43956.9 LDB: =============== DONE WITH MIGRATION ================ 43956.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43957.3 LDB: Largest compute 732 load 0.043271 is 13.2% of average load 0.327439 LDB: Average compute 0.011194 is 3.4% of average load 0.327439 LDB: TIME 43957.3 LOAD: AVG 0.327439 MAX 0.348914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43957.3 LOAD: AVG 0.327439 MAX 0.348914 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43957.3 LOAD: AVG 0.327439 MAX 0.345188 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43957.3 LDB: =============== DONE WITH MIGRATION ================ 43957.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43427000 703.958 26.3369 160.023 26.3369 -495.813 57.4292 160.023 57.4292 272.208 GPRESSURE: 43427000 579.435 -96.2017 23.837 -121.147 -485.028 35.1679 159.563 -130.578 388.83 PRESSAVG: 43427000 87.6765 -24.4251 -35.3781 -24.4251 -87.8211 -41.0566 -35.3781 -41.0566 -2.53651 GPRESSAVG: 43427000 89.1079 -23.8219 -36.1984 -26.5933 -88.1907 -38.8214 -36.1286 -42.7016 -1.72722 TIMING: 43427000 CPU: 43959.1, 0.00924076/step Wall: 43959.1, 0.00924076/step, 16.8721 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43427000 1921.6909 10601.6830 6943.1040 101.6101 -81640.3151 684.5650 0.0000 0.0000 24272.2822 -37115.3799 308.4553 -61387.6621 -36943.5124 310.7164 160.1177 161.0788 349796.0589 -0.8937 -0.2700 PRESSURE: 43427500 -244.586 -5.28383 -149.338 -5.28383 83.8478 320.852 -149.338 320.852 939.565 GPRESSURE: 43427500 -209.502 -39.4009 -41.3884 -2.72348 -104.045 18.8685 -15.0935 426.432 1093.97 PRESSAVG: 43427500 -8.94039 29.1998 -19.5258 29.1998 -55.7391 -18.8508 -19.5258 -18.8508 20.1134 GPRESSAVG: 43427500 -9.47589 27.6205 -19.1599 29.1949 -55.4693 -22.2944 -19.7174 -15.4585 19.7395 TIMING: 43427500 CPU: 43963.7, 0.00922044/step Wall: 43963.7, 0.00922044/step, 16.8337 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43427500 1896.2648 10405.8984 6925.7033 101.9598 -81526.4219 777.2636 0.0000 0.0000 24437.9580 -36981.3740 310.5607 -61419.3320 -36797.2063 310.3873 259.6089 260.1399 350970.6660 -14.8553 -15.0686 PRESSURE: 43428000 504.946 423.611 61.7662 423.611 -233.896 227.679 61.7662 227.679 -551.15 GPRESSURE: 43428000 489.188 404.947 72.3388 229.806 -302.246 265.362 55.1575 318.417 -430.824 PRESSAVG: 43428000 -5.18262 -35.8272 11.4356 -35.8272 13.3295 10.0116 11.4356 10.0116 5.61436 GPRESSAVG: 43428000 -4.38865 -34.83 11.3807 -38.9601 14.7359 10.9848 13.8926 7.94349 6.03868 TIMING: 43428000 CPU: 43968.4, 0.00942581/step Wall: 43968.4, 0.00942581/step, 17.2073 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43428000 1922.6896 10551.8828 6906.4922 97.0247 -81124.5103 451.5088 0.0000 0.0000 24229.3302 -36965.5819 307.9095 -61194.9121 -36793.8722 309.5876 -93.3665 -81.2940 352725.9793 4.5871 5.4620 LDB: ============= START OF LOAD BALANCING ============== 43971.8 LDB: ============== END OF LOAD BALANCING =============== 43971.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43971.8 LDB: ============= START OF LOAD BALANCING ============== 43972.1 LDB: Largest compute 3084 load 0.043371 is 13.2% of average load 0.329074 LDB: Average compute 0.011215 is 3.4% of average load 0.329074 LDB: TIME 43972.1 LOAD: AVG 0.329074 MAX 0.364854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43972.1 LOAD: AVG 0.329074 MAX 0.364854 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43972.1 LOAD: AVG 0.329074 MAX 0.346712 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43972.1 LDB: =============== DONE WITH MIGRATION ================ 43972.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43428500 -444.297 -16.7846 12.2762 -16.7846 -17.0113 -219.789 12.2762 -219.789 -192.838 GPRESSURE: 43428500 -310.355 94.6944 -63.7163 -93.4279 -50.7817 -104.29 -64.0366 -288.604 -276.935 PRESSAVG: 43428500 49.9952 -31.6314 -21.4998 -31.6314 -35.8744 8.84734 -21.4998 8.84734 -15.7081 GPRESSAVG: 43428500 48.5807 -31.6577 -22.1568 -30.7115 -35.0612 6.6937 -21.7341 10.286 -16.9772 TIMING: 43428500 CPU: 43973, 0.00926034/step Wall: 43973, 0.00926034/step, 16.904 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43428500 1902.8807 10411.7980 6941.8644 99.2197 -81377.4295 550.1511 0.0000 0.0000 24445.0959 -37026.4196 310.6515 -61471.5155 -36832.7410 310.8431 -218.0487 -212.6906 349864.0596 -0.5291 -1.1526 PRESSURE: 43429000 330.31 50.194 73.4528 50.194 364.775 12.7762 73.4528 12.7762 291.163 GPRESSURE: 43429000 324.649 194.688 306.958 147.694 434.636 160.503 -128.08 111.867 250.097 PRESSAVG: 43429000 -10.0441 0.0980595 14.3819 0.0980595 2.48223 -15.7418 14.3819 -15.7418 -2.42632 GPRESSAVG: 43429000 -10.0846 -0.0334492 14.6706 2.3189 2.56813 -13.948 15.3321 -15.9043 -2.88148 TIMING: 43429000 CPU: 43977.6, 0.00917/step Wall: 43977.6, 0.00917/step, 16.7378 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43429000 1883.7566 10434.7528 6914.6323 91.1743 -81729.8252 703.1975 0.0000 0.0000 24444.1152 -37258.1965 310.6390 -61702.3116 -37079.5471 310.1405 328.7494 336.4606 349595.0819 -3.3294 -3.4660 PRESSURE: 43429500 314.64 174.743 301.811 174.743 -9.84264 -65.1803 301.811 -65.1803 407.301 GPRESSURE: 43429500 286.181 303.598 386.992 13.4211 -2.04112 -183.746 284.777 -195.388 435.334 PRESSAVG: 43429500 24.3465 36.5787 -26.2128 36.5787 -13.3989 -25.0442 -26.2128 -25.0442 -20.2567 GPRESSAVG: 43429500 25.2415 35.4289 -24.1302 36.978 -14.7398 -26.8557 -25.7765 -25.601 -19.4961 TIMING: 43429500 CPU: 43982.2, 0.00922488/step Wall: 43982.2, 0.00922488/step, 16.8367 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43429500 1955.8754 10472.0773 6931.6286 99.0589 -81561.1093 677.8954 0.0000 0.0000 24137.9393 -37286.6344 306.7481 -61424.5737 -37113.8077 310.0148 237.3663 239.8246 350818.2288 -3.1030 -2.9981 LDB: ============= START OF LOAD BALANCING ============== 43986.5 LDB: ============== END OF LOAD BALANCING =============== 43986.5 LDB: =============== DONE WITH MIGRATION ================ 43986.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43986.9 LDB: Largest compute 3084 load 0.042834 is 13.0% of average load 0.329607 LDB: Average compute 0.011233 is 3.4% of average load 0.329607 LDB: TIME 43986.9 LOAD: AVG 0.329607 MAX 0.357666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 43986.9 LOAD: AVG 0.329607 MAX 0.357666 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 43986.9 LOAD: AVG 0.329607 MAX 0.346519 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 43986.9 LDB: =============== DONE WITH MIGRATION ================ 43986.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43430000 -350.764 129.682 203.659 129.682 -554.425 -40.7834 203.659 -40.7834 60.7339 GPRESSURE: 43430000 -267.277 15.5323 123.637 193.674 -446.592 26.8368 193.078 74.9181 0.516815 PRESSAVG: 43430000 37.5302 33.9489 7.07505 33.9489 -63.9053 -5.03419 7.07505 -5.03419 20.8585 GPRESSAVG: 43430000 40.7961 31.6326 5.89271 31.8091 -62.4423 -3.69348 5.94056 -4.59232 21.9655 TIMING: 43430000 CPU: 43986.8, 0.009272/step Wall: 43986.8, 0.009272/step, 16.9214 hours remaining, 3901.652344 MB of memory 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 1891.0149 10354.0273 6955.5038 90.1075 -81388.4739 528.2728 0.0000 0.0000 24429.5984 -37139.9492 310.4545 -61569.5476 -36961.3755 309.7386 -281.4850 -237.7841 350943.0916 -1.8389 0.1064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43430000 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: 43430500 -223.323 -291.473 -204.59 -291.473 -483.97 -308.92 -204.59 -308.92 205.399 GPRESSURE: 43430500 -196.253 -302.376 -124.621 -218.714 -360.172 -169.697 -164.427 -195.522 178.773 PRESSAVG: 43430500 74.0627 -17.6976 -59.1047 -17.6976 9.71598 69.5508 -59.1047 69.5508 5.7463 GPRESSAVG: 43430500 76.0915 -17.3143 -59.3169 -16.3329 9.28071 68.8069 -59.8319 69.6561 5.83033 TIMING: 43430500 CPU: 43991.5, 0.00926706/step Wall: 43991.5, 0.00926706/step, 16.9111 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43430500 1904.7048 10434.9681 6897.3247 85.9119 -81473.5837 731.6578 0.0000 0.0000 24590.3670 -36828.6495 312.4976 -61419.0164 -36641.9479 310.2503 -167.2979 -125.8839 352042.6034 29.8417 30.4008 PRESSURE: 43431000 -280.522 183.78 260.657 183.78 -380.434 102.616 260.657 102.616 158.741 GPRESSURE: 43431000 -201.551 83.5342 318.326 300.439 -282.84 179.659 268.58 -22.4345 48.8676 PRESSAVG: 43431000 -0.997807 7.57868 -27.4996 7.57868 4.98263 21.704 -27.4996 21.704 39.8228 GPRESSAVG: 43431000 -2.62933 6.37086 -28.1153 7.91302 4.37665 22.2774 -26.8016 20.6941 39.2714 TIMING: 43431000 CPU: 43996.1, 0.00921788/step Wall: 43996.1, 0.00921788/step, 16.8201 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43431000 1933.3486 10536.2611 6939.0142 83.3507 -81825.5289 762.5381 0.0000 0.0000 24441.1782 -37129.8381 310.6017 -61571.0163 -36951.6102 310.6249 -167.4049 -145.1747 350830.7137 14.6025 13.6729 LDB: ============= START OF LOAD BALANCING ============== 44001.3 LDB: ============== END OF LOAD BALANCING =============== 44001.3 LDB: =============== DONE WITH MIGRATION ================ 44001.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44001.7 LDB: Largest compute 3084 load 0.042964 is 13.1% of average load 0.328913 LDB: Average compute 0.011243 is 3.4% of average load 0.328913 LDB: TIME 44001.7 LOAD: AVG 0.328913 MAX 0.359009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44001.7 LOAD: AVG 0.328913 MAX 0.359009 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44001.7 LOAD: AVG 0.328913 MAX 0.345809 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44001.7 LDB: =============== DONE WITH MIGRATION ================ 44001.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43431500 96.9153 -60.409 15.3296 -60.409 412.587 339.217 15.3296 339.217 650.39 GPRESSURE: 43431500 279.706 230.129 18.4131 76.8149 347.04 255.955 -74.7905 218.61 544.854 PRESSAVG: 43431500 25.5051 44.4713 -16.7467 44.4713 51.611 49.9688 -16.7467 49.9688 6.43165 GPRESSAVG: 43431500 25.0115 44.1988 -17.279 45.1616 50.3558 50.3593 -17.4476 50.3206 8.96162 TIMING: 43431500 CPU: 44000.7, 0.00924798/step Wall: 44000.7, 0.00924798/step, 16.8737 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43431500 1932.9515 10310.6711 6907.7657 84.1251 -81723.2603 733.0710 0.0000 0.0000 24442.8951 -37311.7808 310.6235 -61754.6759 -37127.4132 310.3202 386.6306 390.5335 349327.0489 27.8493 28.1096 PRESSURE: 43432000 381.676 -133.99 96.1222 -133.99 180.563 -248.525 96.1222 -248.525 -146.015 GPRESSURE: 43432000 327.301 -170.978 265.907 -257.131 139.545 -210.914 68.0659 -256.735 20.1672 PRESSAVG: 43432000 23.9427 88.2377 16.1103 88.2377 5.10088 0.0112957 16.1103 0.0112957 -4.75595 GPRESSAVG: 43432000 22.8112 87.133 14.0564 88.6717 4.47236 0.817244 15.1747 0.410738 -6.32167 TIMING: 43432000 CPU: 44005.3, 0.00917539/step Wall: 44005.3, 0.00917539/step, 16.74 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43432000 1867.6379 10512.5452 6865.5691 88.2755 -81522.9481 630.0991 0.0000 0.0000 24276.0699 -37282.7514 308.5035 -61558.8213 -37100.5105 308.7058 138.7414 162.3379 350423.2454 8.0959 6.9873 PRESSURE: 43432500 -908.61 62.5212 121.109 62.5212 -487.858 -364.563 121.109 -364.563 -628.603 GPRESSURE: 43432500 -756.586 -102.954 71.4874 210.312 -475.016 -160.78 195.867 -274.936 -683.982 PRESSAVG: 43432500 18.6015 60.3558 9.27312 60.3558 38.808 -51.0795 9.27312 -51.0795 -2.94055 GPRESSAVG: 43432500 20.8277 62.824 10.387 59.3783 38.5198 -51.9765 8.74518 -50.5651 -4.48413 TIMING: 43432500 CPU: 44009.9, 0.00921855/step Wall: 44009.9, 0.00921855/step, 16.8174 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43432500 1913.6327 10328.4306 6921.7006 87.5545 -81458.4321 473.3135 0.0000 0.0000 24475.0714 -37258.7289 311.0324 -61733.8002 -37077.6211 310.5412 -675.0237 -638.5280 350585.8037 18.1563 18.2878 LDB: ============= START OF LOAD BALANCING ============== 44016.1 LDB: ============== END OF LOAD BALANCING =============== 44016.1 LDB: =============== DONE WITH MIGRATION ================ 44016.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44016.4 LDB: Largest compute 3084 load 0.042152 is 12.8% of average load 0.329606 LDB: Average compute 0.011263 is 3.4% of average load 0.329606 LDB: TIME 44016.4 LOAD: AVG 0.329606 MAX 0.354901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44016.4 LOAD: AVG 0.329606 MAX 0.354901 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44016.4 LOAD: AVG 0.329606 MAX 0.346653 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44016.4 LDB: =============== DONE WITH MIGRATION ================ 44016.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43433000 722.686 213.155 -195.406 213.155 336.644 -272.653 -195.406 -272.653 -225.94 GPRESSURE: 43433000 739.841 153.865 -245.188 123.951 411.152 -191.991 -176.356 -250.047 -221.96 PRESSAVG: 43433000 -94.6505 53.3033 -37.5952 53.3033 70.4292 10.8312 -37.5952 10.8312 -10.4919 GPRESSAVG: 43433000 -92.525 51.1167 -37.3476 55.1276 69.2359 11.8727 -39.6512 11.1931 -9.18749 TIMING: 43433000 CPU: 44014.5, 0.00925419/step Wall: 44014.5, 0.00925419/step, 16.8812 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43433000 1950.7402 10418.0719 6864.1830 81.1087 -81897.2295 808.6429 0.0000 0.0000 24489.8908 -37284.5920 311.2207 -61774.4828 -37108.0423 309.9397 277.7965 309.6775 347934.4709 -11.5711 -10.8255 PRESSURE: 43433500 -165.241 -268.024 17.5224 -268.024 -218.626 155.097 17.5224 155.097 -209.451 GPRESSURE: 43433500 -20.6778 -257.112 -87.8928 -208.632 -312.213 97.1322 112.69 157.975 -203.142 PRESSAVG: 43433500 -11.321 6.49444 -13.884 6.49444 38.513 -2.132 -13.884 -2.132 -2.75472 GPRESSAVG: 43433500 -12.457 8.2095 -15.2983 4.44218 40.0801 -1.08277 -15.0373 -1.9129 -2.91907 TIMING: 43433500 CPU: 44019.1, 0.00919263/step Wall: 44019.1, 0.00919263/step, 16.7676 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43433500 1874.3166 10534.1088 6963.1670 91.6263 -81544.2151 600.6797 0.0000 0.0000 24400.0668 -37080.2500 310.0792 -61480.3167 -36900.6807 310.7315 -197.7727 -178.6775 349818.7272 8.1458 8.2347 PRESSURE: 43434000 -167.499 44.7297 -144.745 44.7297 -155.608 -117.959 -144.745 -117.959 -247.746 GPRESSURE: 43434000 -182.024 54.9979 5.33238 233.414 -55.5939 -113.187 42.563 -28.9228 -277.844 PRESSAVG: 43434000 2.49682 -7.69412 5.77051 -7.69412 36.5697 -7.42195 5.77051 -7.42195 -6.82267 GPRESSAVG: 43434000 1.96079 -10.0471 6.44943 -6.62996 36.4807 -7.21746 5.9808 -8.48777 -6.98403 TIMING: 43434000 CPU: 44023.7, 0.00921367/step Wall: 44023.7, 0.00921367/step, 16.8047 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43434000 1915.6757 10419.4458 6948.7973 99.3927 -81561.6081 686.5278 0.0000 0.0000 24362.7801 -37128.9887 309.6054 -61491.7688 -36951.8101 310.9803 -190.2846 -171.8205 350174.6511 10.7480 10.4858 PRESSURE: 43434500 -232.891 116.694 -70.3122 116.694 346.851 265.631 -70.3122 265.631 288.811 GPRESSURE: 43434500 -134.758 264.474 -44.1043 253.752 376.985 278.091 -15.7967 199.108 235.29 PRESSAVG: 43434500 -64.9111 36.3283 9.74008 36.3283 -14.6433 8.40875 9.74008 8.40875 -13.0049 GPRESSAVG: 43434500 -63.17 36.1361 10.7894 35.9552 -14.1041 7.26192 10.0184 9.43204 -12.9444 TIMING: 43434500 CPU: 44028.3, 0.00918013/step Wall: 44028.3, 0.00918013/step, 16.7423 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43434500 1921.1949 10323.4743 6945.5774 90.2830 -81213.3906 574.0777 0.0000 0.0000 24203.2325 -37155.5508 307.5778 -61358.7833 -36988.9022 309.4860 134.2570 159.1722 351112.4776 -30.8531 -30.0728 LDB: ============= START OF LOAD BALANCING ============== 44030.8 LDB: ============== END OF LOAD BALANCING =============== 44030.8 LDB: =============== DONE WITH MIGRATION ================ 44030.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44031.2 LDB: Largest compute 3084 load 0.045015 is 13.7% of average load 0.329027 LDB: Average compute 0.011216 is 3.4% of average load 0.329027 LDB: TIME 44031.2 LOAD: AVG 0.329027 MAX 0.358188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44031.2 LOAD: AVG 0.329027 MAX 0.358188 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44031.2 LOAD: AVG 0.329027 MAX 0.346133 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44031.2 LDB: =============== DONE WITH MIGRATION ================ 44031.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43435000 -113.147 249.886 -115.325 249.886 63.9922 85.3197 -115.325 85.3197 -415.841 GPRESSURE: 43435000 -172.808 244.537 -34.6614 211.063 106.527 -43.796 -137.78 29.41 -266.651 PRESSAVG: 43435000 -16.3871 34.9907 -6.40981 34.9907 8.68764 30.1448 -6.40981 30.1448 -5.10296 GPRESSAVG: 43435000 -18.0249 36.4452 -6.51533 34.6382 8.93715 30.3085 -7.49594 29.2807 -4.69083 TIMING: 43435000 CPU: 44033, 0.00929232/step Wall: 44033, 0.00929232/step, 16.9456 hours remaining, 3901.652344 MB of memory 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 1898.8202 10380.8377 6936.7872 81.7555 -81676.3447 643.7026 0.0000 0.0000 24210.4733 -37523.9682 307.6698 -61734.4415 -37355.7569 308.6766 -154.9985 -110.9773 348905.3477 -4.2675 -4.5929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43435000 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: 43435500 -365.631 216.046 282.843 216.046 -611.977 -18.3456 282.843 -18.3456 186.545 GPRESSURE: 43435500 -315.243 30.0559 275.371 299.453 -604.489 91.1795 237.521 -138.346 222.079 PRESSAVG: 43435500 9.95968 30.1302 18.7882 30.1302 -17.0884 34.9693 18.7882 34.9693 -10.3466 GPRESSAVG: 43435500 10.2254 30.4461 18.7703 29.5085 -17.4335 34.1527 20.0158 35.9879 -9.24079 TIMING: 43435500 CPU: 44037.6, 0.00923001/step Wall: 44037.6, 0.00923001/step, 16.8307 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43435500 1929.5814 10393.5004 6917.3332 83.9382 -81444.7490 622.6619 0.0000 0.0000 24313.2824 -37184.4517 308.9764 -61497.7341 -37011.2983 309.2886 -263.6878 -232.5512 349960.2744 -5.8251 -5.4829 PRESSURE: 43436000 345.89 20.7933 216.372 20.7933 223.454 45.3943 216.372 45.3943 442.464 GPRESSURE: 43436000 326.856 82.0109 84.4562 -100.638 310.844 6.33868 201.863 -45.4559 378.896 PRESSAVG: 43436000 -8.0507 -35.1733 -16.1713 -35.1733 13.2188 -48.5769 -16.1713 -48.5769 3.98774 GPRESSAVG: 43436000 -6.17982 -35.7715 -16.6778 -35.7915 13.2503 -46.1943 -15.8649 -51.7026 2.83097 TIMING: 43436000 CPU: 44042.2, 0.0092465/step Wall: 44042.2, 0.0092465/step, 16.8594 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43436000 1856.7119 10563.2783 6917.2445 92.6243 -81447.2918 534.2264 0.0000 0.0000 24550.3646 -36932.8419 311.9892 -61483.2065 -36748.6682 310.5032 337.2691 338.8653 350112.3677 3.0520 3.3005 LDB: ============= START OF LOAD BALANCING ============== 44045.6 LDB: ============== END OF LOAD BALANCING =============== 44045.6 LDB: =============== DONE WITH MIGRATION ================ 44045.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44046 LDB: Largest compute 3083 load 0.044045 is 13.4% of average load 0.329194 LDB: Average compute 0.011246 is 3.4% of average load 0.329194 LDB: TIME 44046 LOAD: AVG 0.329194 MAX 0.353093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44046 LOAD: AVG 0.329194 MAX 0.353093 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44046 LOAD: AVG 0.329194 MAX 0.347059 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44046 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44046 PRESSURE: 43436500 17.5957 -152.509 -75.116 -152.509 -35.581 44.9827 -75.116 44.9827 104.772 GPRESSURE: 43436500 -31.4112 47.7708 -101.527 -53.6518 -3.83895 32.0404 -143.405 -88.7973 153.785 PRESSAVG: 43436500 -21.3672 10.9508 18.4933 10.9508 42.149 7.92329 18.4933 7.92329 0.299471 GPRESSAVG: 43436500 -20.9416 10.8089 22.0287 10.9648 42.6042 7.76126 18.1122 9.04727 -0.25316 TIMING: 43436500 CPU: 44046.9, 0.0092865/step Wall: 44046.9, 0.0092865/step, 16.9311 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43436500 1836.4549 10506.1008 6883.2991 82.0111 -81550.5901 595.2300 0.0000 0.0000 24482.6189 -37164.8753 311.1283 -61647.4942 -36986.1167 311.3428 28.9290 39.5116 349291.7508 7.0271 7.1365 PRESSURE: 43437000 -126.463 -149.601 -47.164 -149.601 67.3344 -35.5937 -47.164 -35.5937 -199.803 GPRESSURE: 43437000 -93.1358 -231.399 -109.328 -181.489 32.2718 -101.814 -2.75897 -35.5073 -159 PRESSAVG: 43437000 -10.5152 67.1424 -17.5943 67.1424 16.0442 41.3453 -17.5943 41.3453 18.0837 GPRESSAVG: 43437000 -10.8108 65.8704 -19.2729 68.5185 14.687 41.4726 -17.2483 41.9534 18.4406 TIMING: 43437000 CPU: 44051.5, 0.00924368/step Wall: 44051.5, 0.00924368/step, 16.8517 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43437000 1901.7626 10387.9003 6962.8101 90.9671 -81766.5175 776.8623 0.0000 0.0000 24545.1824 -37101.0328 311.9234 -61646.2151 -36921.7891 310.1859 -86.3106 -73.2879 349592.7628 7.8709 7.4389 PRESSURE: 43437500 -340.616 -274.266 236.814 -274.266 26.006 47.0202 236.814 47.0202 -731.789 GPRESSURE: 43437500 -301.692 -331.315 100.175 -278.854 -66.3503 -14.0415 301.609 186.849 -682.509 PRESSAVG: 43437500 21.6271 8.11746 8.39103 8.11746 -34.0631 -31.8812 8.39103 -31.8812 -1.28316 GPRESSAVG: 43437500 21.823 10.0883 10.3319 10.0719 -33.445 -32.3174 6.81484 -33.6535 -0.0932271 TIMING: 43437500 CPU: 44056.1, 0.00926049/step Wall: 44056.1, 0.00926049/step, 16.8811 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43437500 1917.6207 10497.6522 6966.8683 80.1630 -81436.5764 501.3596 0.0000 0.0000 24460.5820 -37012.3307 310.8483 -61472.9127 -36836.1098 310.2739 -348.7997 -350.1835 350569.6170 -4.5731 -3.9051 LDB: ============= START OF LOAD BALANCING ============== 44060.4 LDB: ============== END OF LOAD BALANCING =============== 44060.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44060.4 LDB: ============= START OF LOAD BALANCING ============== 44060.8 LDB: Largest compute 3083 load 0.041868 is 12.8% of average load 0.328034 LDB: Average compute 0.011245 is 3.4% of average load 0.328034 LDB: TIME 44060.8 LOAD: AVG 0.328034 MAX 0.373871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44060.8 LOAD: AVG 0.328034 MAX 0.373871 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44060.8 LOAD: AVG 0.328034 MAX 0.345685 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44060.8 LDB: =============== DONE WITH MIGRATION ================ 44060.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43438000 -11.1095 -168.051 -183.211 -168.051 444.968 66.0524 -183.211 66.0524 79.6839 GPRESSURE: 43438000 66.6756 -129.704 -171.204 -84.4384 282.409 141.81 -104.111 28.8815 177.193 PRESSAVG: 43438000 -17.2994 -38.4446 46.237 -38.4446 1.37744 -9.76836 46.237 -9.76836 11.6821 GPRESSAVG: 43438000 -17.46 -39.3468 46.1174 -39.1471 2.05887 -9.77835 47.545 -10.407 13.1512 TIMING: 43438000 CPU: 44060.8, 0.00933831/step Wall: 44060.8, 0.00933831/step, 17.0217 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43438000 1934.2698 10395.1169 6872.7263 91.7148 -81351.3389 432.8244 0.0000 0.0000 24381.7876 -37242.8991 309.8469 -61624.6867 -37069.4663 309.9160 171.1809 175.4257 350244.6464 -1.4133 -0.7500 PRESSURE: 43438500 -155.191 -196.691 -77.9709 -196.691 28.135 -100.564 -77.9709 -100.564 294.99 GPRESSURE: 43438500 -28.5597 -271.526 -108.8 -269.245 110.151 -90.3397 -160.999 -17.113 224.802 PRESSAVG: 43438500 40.6197 -16.6435 56.0429 -16.6435 1.73866 -21.3513 56.0429 -21.3513 -19.5591 GPRESSAVG: 43438500 42.7923 -18.4156 53.7733 -15.8202 2.38691 -20.8302 56.5563 -20.3802 -19.1704 TIMING: 43438500 CPU: 44065.4, 0.00921355/step Wall: 44065.4, 0.00921356/step, 16.793 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43438500 1889.5477 10456.1223 6893.4649 86.5024 -81458.8745 593.8055 0.0000 0.0000 24621.8927 -36917.5390 312.8982 -61539.4317 -36742.7003 311.2112 55.9779 102.1309 349628.8913 7.5998 8.6696 PRESSURE: 43439000 81.174 -28.7652 240.115 -28.7652 579.007 -104.014 240.115 -104.014 453.181 GPRESSURE: 43439000 154.052 -146.197 -50.3665 -178.76 534.807 -65.8703 247.013 -48.013 504.436 PRESSAVG: 43439000 -5.98985 26.9049 69.0271 26.9049 -3.71658 63.8866 69.0271 63.8866 -16.5519 GPRESSAVG: 43439000 -5.24757 27.3412 69.3445 23.66 -7.15141 61.9716 67.9708 64.0363 -16.8978 TIMING: 43439000 CPU: 44070, 0.00925261/step Wall: 44070, 0.00925261/step, 16.8629 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43439000 1842.4584 10303.9450 6862.7185 91.9724 -81400.8082 697.4553 0.0000 0.0000 24436.8053 -37165.4531 310.5461 -61602.2584 -36994.7611 310.3229 371.1207 397.7650 350894.3646 -8.7528 -9.7656 LDB: ============= START OF LOAD BALANCING ============== 44075.2 LDB: ============== END OF LOAD BALANCING =============== 44075.2 LDB: =============== DONE WITH MIGRATION ================ 44075.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44075.6 LDB: Largest compute 3084 load 0.046214 is 14.1% of average load 0.328611 LDB: Average compute 0.011219 is 3.4% of average load 0.328611 LDB: TIME 44075.6 LOAD: AVG 0.328611 MAX 0.35429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44075.6 LOAD: AVG 0.328611 MAX 0.35429 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44075.6 LOAD: AVG 0.328611 MAX 0.346328 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44075.6 LDB: =============== DONE WITH MIGRATION ================ 44075.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43439500 208.658 17.387 -150.041 17.387 255.422 173.162 -150.041 173.162 340.558 GPRESSURE: 43439500 375.025 70.3077 29.424 -140.455 135.235 159.612 -189.556 87.8337 327.792 PRESSAVG: 43439500 44.7882 28.7167 -32.498 28.7167 -13.5025 -33.7185 -32.498 -33.7185 -15.167 GPRESSAVG: 43439500 43.0506 27.056 -31.1017 28.2327 -11.9733 -35.0816 -31.6672 -34.1524 -14.2525 TIMING: 43439500 CPU: 44074.6, 0.00923804/step Wall: 44074.6, 0.00923804/step, 16.835 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43439500 1875.2923 10268.9073 6854.9858 106.3981 -81588.9934 679.8880 0.0000 0.0000 24687.0867 -37116.4352 313.7267 -61803.5219 -36925.2313 309.3128 268.2127 279.3505 349890.2871 5.3729 5.6083 PRESSURE: 43440000 134.988 152.288 -235.484 152.288 1.83572 13.5236 -235.484 13.5236 -369.747 GPRESSURE: 43440000 87.5762 145.184 -244.839 230.35 5.64906 -0.720073 -219.641 -34.1464 -238.375 PRESSAVG: 43440000 18.869 58.2389 -8.91879 58.2389 -45.7465 5.93192 -8.91879 5.93192 5.80248 GPRESSAVG: 43440000 18.1428 57.37 -10.139 56.2739 -45.802 5.14544 -10.8608 4.46976 5.25896 TIMING: 43440000 CPU: 44079.3, 0.00926904/step Wall: 44079.3, 0.00926904/step, 16.8903 hours remaining, 3901.652344 MB of memory 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 1859.8197 10428.3400 6891.7273 103.5658 -81435.1463 511.7039 0.0000 0.0000 24369.7932 -37270.1963 309.6945 -61639.9895 -37091.4619 309.6343 -77.6413 -48.3833 351020.3570 -7.0250 -7.4667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43440000 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: 43440500 -433.826 252.452 -249.923 252.452 -99.3945 -114.357 -249.923 -114.357 45.3803 GPRESSURE: 43440500 -321.045 111.491 -137.011 103.503 -104.243 -216.294 -152.011 -89.409 -25.1424 PRESSAVG: 43440500 -43.5112 54.7092 -32.3711 54.7092 13.0825 0.581968 -32.3711 0.581968 -0.334019 GPRESSAVG: 43440500 -44.9819 54.8252 -32.2807 56.7597 14.791 -0.129161 -32.069 1.12538 -0.675479 TIMING: 43440500 CPU: 44083.9, 0.00926995/step Wall: 44083.9, 0.00926995/step, 16.8906 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43440500 1926.9414 10456.4887 6901.4176 83.5488 -81520.8266 553.7791 0.0000 0.0000 24455.3251 -37143.3259 310.7815 -61598.6511 -36957.4306 310.8380 -162.6133 -150.1435 348430.5105 -10.2542 -10.2888 LDB: ============= START OF LOAD BALANCING ============== 44090 LDB: ============== END OF LOAD BALANCING =============== 44090 LDB: =============== DONE WITH MIGRATION ================ 44090 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44090.4 LDB: Largest compute 3084 load 0.044991 is 13.7% of average load 0.328832 LDB: Average compute 0.011255 is 3.4% of average load 0.328832 LDB: TIME 44090.4 LOAD: AVG 0.328832 MAX 0.355863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44090.4 LOAD: AVG 0.328832 MAX 0.355863 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44090.4 LOAD: AVG 0.328832 MAX 0.346625 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44090.4 LDB: =============== DONE WITH MIGRATION ================ 44090.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43441000 207.206 158.599 319.723 158.599 47.8484 18.6718 319.723 18.6718 -245.803 GPRESSURE: 43441000 326.058 29.8404 304.482 117.986 40.2439 108.317 305.998 -23.1715 -252.961 PRESSAVG: 43441000 50.1125 -28.4293 18.2297 -28.4293 -36.9345 -0.490522 18.2297 -0.490522 -20.2735 GPRESSAVG: 43441000 50.234 -27.4529 21.6648 -29.0047 -36.1956 3.22207 17.1731 -0.259744 -18.7674 TIMING: 43441000 CPU: 44088.5, 0.00922119/step Wall: 44088.5, 0.00922119/step, 16.8005 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43441000 1880.8984 10456.5451 6982.6960 98.4755 -81480.8397 669.3700 0.0000 0.0000 24110.0788 -37282.7761 306.3940 -61392.8548 -37109.2342 309.5430 3.0835 37.7802 349703.1657 -2.3652 -1.5763 PRESSURE: 43441500 8.22153 73.6644 63.8878 73.6644 -395.987 180.287 63.8878 180.287 -786.445 GPRESSURE: 43441500 -157.795 304.295 74.0997 -177.751 -255.666 234.08 125.177 255.996 -665.061 PRESSAVG: 43441500 3.36267 9.96267 42.0585 9.96267 -40.6155 5.17698 42.0585 5.17698 -9.30332 GPRESSAVG: 43441500 4.8337 9.08136 42.5948 10.1262 -41.6114 3.84968 40.7076 5.49706 -8.94488 TIMING: 43441500 CPU: 44093.1, 0.00915514/step Wall: 44093.1, 0.00915514/step, 16.6789 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43441500 1933.9147 10441.1941 6898.2862 95.5603 -81925.5379 793.0208 0.0000 0.0000 24193.6671 -37569.8948 307.4563 -61763.5619 -37399.3217 308.9397 -391.4033 -359.5073 349526.2203 -15.5187 -15.2408 PRESSURE: 43442000 -484.844 -112.766 -140.774 -112.766 -59.6013 -3.79671 -140.774 -3.79671 -304.466 GPRESSURE: 43442000 -462.097 -15.8456 -244.192 11.2495 -14.1432 -90.4483 -59.3433 53.561 -256.382 PRESSAVG: 43442000 32.9185 17.696 -25.8189 17.696 -89.46 15.6607 -25.8189 15.6607 28.8726 GPRESSAVG: 43442000 32.3645 17.1891 -25.4998 20.0166 -88.0796 16.2575 -26.8794 15.6253 29.0459 TIMING: 43442000 CPU: 44097.7, 0.00919004/step Wall: 44097.7, 0.00919004/step, 16.7412 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43442000 1967.8061 10430.8287 6896.4091 81.2605 -81629.2032 575.9789 0.0000 0.0000 24219.7709 -37457.1491 307.7880 -61676.9200 -37279.0642 308.6624 -282.9704 -244.2075 350143.9119 -9.2230 -8.8897 PRESSURE: 43442500 110.817 -86.0323 244.915 -86.0323 222.357 -81.421 244.915 -81.421 286.296 GPRESSURE: 43442500 70.3514 55.1596 444.827 -137.468 269.171 29.7961 124.98 -235.314 291.539 PRESSAVG: 43442500 -9.32582 2.86828 -16.4414 2.86828 -9.03568 -25.3258 -16.4414 -25.3258 11.3331 GPRESSAVG: 43442500 -7.70084 1.86889 -16.7154 1.31332 -8.69746 -24.8008 -17.8486 -24.8054 11.2717 TIMING: 43442500 CPU: 44102.3, 0.0092496/step Wall: 44102.3, 0.00924959/step, 16.8484 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43442500 1875.8678 10479.6566 6901.9929 98.7543 -81472.3042 608.2889 0.0000 0.0000 24273.8971 -37233.8465 308.4758 -61507.7436 -37050.3637 309.3468 206.4903 210.3538 350414.7766 -2.3428 -1.7089 LDB: ============= START OF LOAD BALANCING ============== 44104.8 LDB: ============== END OF LOAD BALANCING =============== 44104.8 LDB: =============== DONE WITH MIGRATION ================ 44104.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44105.1 LDB: Largest compute 3083 load 0.051106 is 15.5% of average load 0.329263 LDB: Average compute 0.011235 is 3.4% of average load 0.329263 LDB: TIME 44105.1 LOAD: AVG 0.329263 MAX 0.36036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44105.1 LOAD: AVG 0.329263 MAX 0.36036 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44105.1 LOAD: AVG 0.329263 MAX 0.346971 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44105.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44105.2 PRESSURE: 43443000 336.424 138.825 426.258 138.825 206.317 90.6538 426.258 90.6538 -133.917 GPRESSURE: 43443000 394.788 132.387 355.562 194.944 336.774 332.258 269.875 84.5225 -193.882 PRESSAVG: 43443000 22.4725 -10.7251 44.9573 -10.7251 49.2421 -43.368 44.9573 -43.368 17.9174 GPRESSAVG: 43443000 22.5535 -10.3401 43.4021 -9.95791 49.3632 -43.2072 47.8495 -42.9475 18.8168 TIMING: 43443000 CPU: 44107, 0.00933899/step Wall: 44107, 0.00933899/step, 17.0099 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43443000 1911.6377 10498.1861 6898.0553 85.5680 -81697.5795 856.6279 0.0000 0.0000 24427.4895 -37020.0150 310.4277 -61447.5044 -36843.2276 310.3043 136.2746 179.2267 349176.4509 29.8773 30.2445 PRESSURE: 43443500 384.63 -118.85 -159.367 -118.85 150.66 -236.996 -159.367 -236.996 13.4684 GPRESSURE: 43443500 453.613 -285.036 -44.2428 -256.929 124.181 -150.384 -118.814 -297.02 42.7767 PRESSAVG: 43443500 33.9338 34.3305 -1.51242 34.3305 -40.2165 -58.3376 -1.51242 -58.3376 1.97581 GPRESSAVG: 43443500 34.7698 33.6505 -2.60059 36.084 -40.9186 -57.1585 -2.62518 -58.7876 1.60277 TIMING: 43443500 CPU: 44111.6, 0.00929542/step Wall: 44111.6, 0.00929542/step, 16.9293 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43443500 1897.0018 10403.2366 6845.7970 77.0459 -81454.9509 645.9123 0.0000 0.0000 24261.1266 -37324.8307 308.3136 -61585.9573 -37148.2797 309.4551 182.9194 206.8569 349715.6908 -1.4356 -1.5153 PRESSURE: 43444000 33.9354 22.7994 150.864 22.7994 502.744 -318.235 150.864 -318.235 319.146 GPRESSURE: 43444000 136.741 24.7304 -9.41722 -32.5047 479.616 -400.046 201.024 -24.4335 289.074 PRESSAVG: 43444000 52.4384 12.4073 99.3687 12.4073 -38.328 -14.5225 99.3687 -14.5225 33.709 GPRESSAVG: 43444000 50.9613 13.1032 98.7302 10.9283 -37.617 -15.8497 100.421 -13.4564 33.2367 TIMING: 43444000 CPU: 44116.2, 0.00920027/step Wall: 44116.2, 0.00920027/step, 16.7547 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43444000 1907.7693 10336.8002 6897.6634 86.8932 -81438.8944 687.9768 0.0000 0.0000 24243.4832 -37278.3083 308.0893 -61521.7915 -37105.7993 308.8064 285.2752 301.8103 349313.0025 15.9398 15.5270 LDB: ============= START OF LOAD BALANCING ============== 44119.6 LDB: ============== END OF LOAD BALANCING =============== 44119.6 LDB: =============== DONE WITH MIGRATION ================ 44119.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44120 LDB: Largest compute 3083 load 0.046267 is 14.1% of average load 0.327901 LDB: Average compute 0.011246 is 3.4% of average load 0.327901 LDB: TIME 44120 LOAD: AVG 0.327901 MAX 0.355106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44120 LOAD: AVG 0.327901 MAX 0.355106 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44120 LOAD: AVG 0.327901 MAX 0.345525 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44120 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44120 PRESSURE: 43444500 -219.053 342.557 -350.688 342.557 4.86274 -359.136 -350.688 -359.136 443.354 GPRESSURE: 43444500 -119.47 166.862 -118.792 391.079 16.0827 -241.04 -310.227 -359.396 441.812 PRESSAVG: 43444500 -1.4029 49.2568 57.3604 49.2568 1.7684 -31.468 57.3604 -31.468 -20.7126 GPRESSAVG: 43444500 -0.18738 46.045 57.1985 49.829 1.42852 -30.7354 56.9878 -30.9234 -20.5697 TIMING: 43444500 CPU: 44120.9, 0.00928556/step Wall: 44120.9, 0.00928556/step, 16.9087 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43444500 1865.4899 10517.9994 6895.3777 97.2780 -81618.3781 750.2314 0.0000 0.0000 24274.8839 -37217.1178 308.4884 -61492.0017 -37045.5367 308.8482 76.3879 112.8082 350265.0772 -6.7824 -6.4429 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 161.322 52.9787 19.9159 52.9787 -563.904 59.2439 19.9159 59.2439 243.63 GPRESSURE: 43445000 151.291 36.9025 -88.4839 23.5076 -543.102 83.3929 159.739 121.818 275.953 PRESSAVG: 43445000 42.7577 98.2803 46.5269 98.2803 -52.9756 1.62611 46.5269 1.62611 -4.53206 GPRESSAVG: 43445000 44.7178 97.5452 47.2606 97.3525 -53.699 0.976097 47.9555 3.6243 -5.52426 TIMING: 43445000 CPU: 44125.6, 0.00954047/step Wall: 44125.6, 0.00954047/step, 17.3716 hours remaining, 3901.652344 MB of memory 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 1898.7527 10419.0453 6898.5781 85.1426 -81292.5668 451.3589 0.0000 0.0000 24482.6148 -37057.0744 311.1283 -61539.6893 -36882.9002 309.7772 -52.9840 -38.6195 350337.2950 -4.9167 -4.8352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43445000 PRESSURE: 43445500 53.2728 -157.565 -240.38 -157.565 -405.567 -54.576 -240.38 -54.576 -218.323 GPRESSURE: 43445500 113.558 -9.67825 -42.8568 -162.174 -376.001 40.0771 38.5668 145.033 -244.934 PRESSAVG: 43445500 -29.124 79.0625 -11.2691 79.0625 -11.1045 19.0454 -11.2691 19.0454 10.1242 GPRESSAVG: 43445500 -27.2735 81.5416 -10.5852 80.8467 -9.33291 18.7706 -11.2271 19.8185 10.0063 TIMING: 43445500 CPU: 44130.2, 0.00922999/step Wall: 44130.2, 0.00922999/step, 16.805 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43445500 1819.8276 10325.7968 6843.3801 81.8900 -81145.1171 448.1139 0.0000 0.0000 24259.7870 -37366.3217 308.2965 -61626.1088 -37188.5675 309.0784 -190.2058 -169.1256 350767.2785 -10.0348 -8.8667 LDB: ============= START OF LOAD BALANCING ============== 44134.5 LDB: ============== END OF LOAD BALANCING =============== 44134.5 LDB: =============== DONE WITH MIGRATION ================ 44134.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44134.9 LDB: Largest compute 454 load 0.044240 is 13.4% of average load 0.329032 LDB: Average compute 0.011237 is 3.4% of average load 0.329032 LDB: TIME 44134.9 LOAD: AVG 0.329032 MAX 0.35774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44134.9 LOAD: AVG 0.329032 MAX 0.35774 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44134.9 LOAD: AVG 0.329032 MAX 0.346845 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44134.9 LDB: =============== DONE WITH MIGRATION ================ 44134.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43446000 -113.256 -137.377 -387.093 -137.377 -599.375 -189.626 -387.093 -189.626 -358.017 GPRESSURE: 43446000 -198.911 -89.0989 -377.296 -131.397 -462.478 -221.218 -240.029 -4.7253 -318.182 PRESSAVG: 43446000 24.1569 27.2 29.2634 27.2 -26.9916 -37.7709 29.2634 -37.7709 27.7851 GPRESSAVG: 43446000 25.8547 26.2623 28.1142 27.3761 -26.9408 -38.9553 28.8767 -39.8566 28.3198 TIMING: 43446000 CPU: 44134.9, 0.00923706/step Wall: 44134.9, 0.00923706/step, 16.8166 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43446000 1916.9955 10476.0749 6859.1383 81.7880 -81483.2412 643.0756 0.0000 0.0000 24228.5306 -37277.6383 307.8993 -61506.1689 -37108.6648 309.0394 -356.8829 -326.5238 350954.7580 8.3168 9.0779 PRESSURE: 43446500 50.0921 -152.095 -183.678 -152.095 249.507 -212.27 -183.678 -212.27 -479.654 GPRESSURE: 43446500 -10.5708 -141.199 -56.4218 -53.1171 185.498 -111.113 -49.4803 -268.538 -361.047 PRESSAVG: 43446500 35.8797 14.5588 54.201 14.5588 -74.2675 -45.8593 54.201 -45.8593 11.5614 GPRESSAVG: 43446500 35.0597 14.0796 53.4962 13.2688 -74.6892 -46.3873 54.2592 -46.9065 12.3422 TIMING: 43446500 CPU: 44139.5, 0.00920578/step Wall: 44139.5, 0.00920578/step, 16.7584 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43446500 1895.1600 10498.7567 6876.2246 90.2531 -81379.5507 581.3267 0.0000 0.0000 24277.7307 -37160.0988 308.5246 -61437.8295 -36975.7944 309.5303 -60.0184 -62.0400 350255.9584 -8.9421 -9.0958 PRESSURE: 43447000 -342.415 -19.2138 -76.794 -19.2138 -193.001 -139.953 -76.794 -139.953 -93.9104 GPRESSURE: 43447000 -274.954 -3.93608 81.9816 -138.94 -160.182 -122.537 -168.782 -259.739 -102.378 PRESSAVG: 43447000 22.3453 57.1736 28.6557 57.1736 -34.911 -17.3781 28.6557 -17.3781 7.6624 GPRESSAVG: 43447000 21.8303 58.2351 30.8196 57.0848 -35.2405 -17.9907 27.4572 -16.1869 8.64172 TIMING: 43447000 CPU: 44144.1, 0.00920948/step Wall: 44144.1, 0.00920948/step, 16.7638 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43447000 1925.8871 10384.0619 6940.9933 95.1515 -81375.4707 357.5880 0.0000 0.0000 24510.1272 -37161.6618 311.4779 -61671.7890 -36983.3200 310.1558 -209.7756 -179.1713 350315.8914 -1.6344 -1.5895 LDB: ============= START OF LOAD BALANCING ============== 44149.3 LDB: ============== END OF LOAD BALANCING =============== 44149.3 LDB: =============== DONE WITH MIGRATION ================ 44149.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44149.7 LDB: Largest compute 282 load 0.043874 is 13.4% of average load 0.326982 LDB: Average compute 0.011175 is 3.4% of average load 0.326982 LDB: TIME 44149.7 LOAD: AVG 0.326982 MAX 0.35628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44149.7 LOAD: AVG 0.326982 MAX 0.35628 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44149.7 LOAD: AVG 0.326982 MAX 0.344676 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44149.7 LDB: =============== DONE WITH MIGRATION ================ 44149.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43447500 637.12 23.576 137.725 23.576 -289.018 104.758 137.725 104.758 -183.564 GPRESSURE: 43447500 658.676 -19.0182 117.919 -42.3691 -206.871 140.106 7.52287 128.179 -260.922 PRESSAVG: 43447500 6.45488 -35.4679 10.9121 -35.4679 -16.6541 -14.3854 10.9121 -14.3854 5.09976 GPRESSAVG: 43447500 6.62995 -36.7197 10.6674 -34.2992 -16.8492 -14.6076 13.3031 -14.3709 5.32933 TIMING: 43447500 CPU: 44148.7, 0.00920692/step Wall: 44148.7, 0.00920692/step, 16.7579 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43447500 1902.1779 10457.6225 6870.6787 81.0249 -81313.5244 559.4868 0.0000 0.0000 24460.4413 -36982.0923 310.8465 -61442.5336 -36820.0158 311.3688 54.8460 63.6277 351421.6501 -1.6998 -1.6300 PRESSURE: 43448000 411.729 -379.573 -54.5324 -379.573 -209.905 -256.218 -54.5324 -256.218 -312.237 GPRESSURE: 43448000 438.24 -292.466 -61.7812 -400 -229.774 -261.629 -144.671 -188.372 -200.13 PRESSAVG: 43448000 29.7278 -22.2561 -35.9164 -22.2561 -54.6952 20.059 -35.9164 20.059 -29.4257 GPRESSAVG: 43448000 30.4139 -21.3247 -36.4831 -23.1619 -54.5694 20.8468 -35.4989 20.0456 -27.7017 TIMING: 43448000 CPU: 44153.3, 0.00926142/step Wall: 44153.3, 0.00926142/step, 16.8558 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43448000 1905.3433 10461.7176 6876.0082 82.4294 -81466.9354 914.3063 0.0000 0.0000 24529.6074 -36697.5231 311.7254 -61227.1306 -36519.0483 311.6283 -36.8043 2.7784 352687.9417 -18.1310 -17.2858 PRESSURE: 43448500 396.919 525.855 278.757 525.855 -354.38 142.321 278.757 142.321 -158.071 GPRESSURE: 43448500 582.741 543.109 180.118 425.079 -434.702 198.638 332.402 13.5698 -175.793 PRESSAVG: 43448500 90.6196 22.926 -29.8074 22.926 -94.3957 -20.7241 -29.8074 -20.7241 7.22843 GPRESSAVG: 43448500 90.8512 19.8359 -30.8916 22.8704 -94.4552 -21.0321 -29.401 -21.9238 9.01276 TIMING: 43448500 CPU: 44157.9, 0.00923371/step Wall: 44157.9, 0.00923371/step, 16.8041 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43448500 1947.4656 10520.2516 6944.9132 89.7474 -81369.1716 644.6988 0.0000 0.0000 24490.1995 -36731.8955 311.2246 -61222.0950 -36557.7135 312.0213 -38.5107 -9.2515 352098.7844 1.1507 1.8029 LDB: ============= START OF LOAD BALANCING ============== 44164.1 LDB: ============== END OF LOAD BALANCING =============== 44164.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44164.1 LDB: ============= START OF LOAD BALANCING ============== 44164.4 LDB: Largest compute 3083 load 0.042326 is 12.9% of average load 0.328401 LDB: Average compute 0.011204 is 3.4% of average load 0.328401 LDB: TIME 44164.5 LOAD: AVG 0.328401 MAX 0.351652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44164.5 LOAD: AVG 0.328401 MAX 0.351652 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44164.5 LOAD: AVG 0.328401 MAX 0.346208 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44164.5 LDB: =============== DONE WITH MIGRATION ================ 44164.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43449000 8.05136 201.711 -97.9447 201.711 206.103 -174.113 -97.9447 -174.113 -160.012 GPRESSURE: 43449000 18.7373 446.793 -85.4987 123.325 191.761 -273.593 -81.2693 -280.582 -88.1675 PRESSAVG: 43449000 42.6721 -3.39895 -28.9528 -3.39895 -64.3679 24.5745 -28.9528 24.5745 -29.7497 GPRESSAVG: 43449000 42.0111 -3.92142 -30.7089 -2.65965 -63.9912 23.2005 -27.9222 24.487 -30.5221 TIMING: 43449000 CPU: 44162.6, 0.00926264/step Wall: 44162.6, 0.00926264/step, 16.8554 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43449000 1899.3060 10420.9949 6940.6847 87.8501 -81284.8369 600.7569 0.0000 0.0000 24435.3839 -36899.8604 310.5280 -61335.2443 -36722.2608 310.8897 18.0473 40.7769 352096.0785 -17.1485 -17.5008 PRESSURE: 43449500 37.1286 -393.671 -11.1307 -393.671 -480.638 -226.878 -11.1307 -226.878 -40.9995 GPRESSURE: 43449500 64.1029 -297.009 -26.2261 -304.642 -287.074 -102.729 46.1882 -84.2365 -187.334 PRESSAVG: 43449500 15.6294 11.5454 -48.1797 11.5454 -41.8269 -4.52159 -48.1797 -4.52159 21.3371 GPRESSAVG: 43449500 16.2217 13.9639 -45.9285 10.2174 -41.694 -4.91273 -48.5825 -3.77585 20.6817 TIMING: 43449500 CPU: 44167.1, 0.00917152/step Wall: 44167.1, 0.00917152/step, 16.6883 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43449500 1987.5897 10354.2737 6895.3822 84.5510 -81644.8994 755.0675 0.0000 0.0000 24491.5868 -37076.4484 311.2423 -61568.0352 -36898.1955 310.6985 -161.5031 -136.7684 351029.5952 -1.6201 -1.5969 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 274.094 -57.6939 -96.1717 -57.6939 188.025 46.0738 -96.1717 46.0738 712.894 GPRESSURE: 43450000 294.885 14.12 -35.5865 18.1684 96.3609 31.9274 -87.309 32.5372 848.433 PRESSAVG: 43450000 0.000893288 -35.2039 32.1899 -35.2039 -45.6327 -16.5105 32.1899 -16.5105 11.2589 GPRESSAVG: 43450000 1.18335 -34.6428 30.6676 -34.9824 -45.1964 -15.9611 33.469 -16.9099 11.6734 TIMING: 43450000 CPU: 44171.8, 0.00926148/step Wall: 44171.8, 0.00926148/step, 16.8507 hours remaining, 3901.652344 MB of memory 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 1899.0295 10526.0317 6928.2748 85.5261 -81711.7763 945.2232 0.0000 0.0000 24330.3560 -36997.3351 309.1933 -61327.6911 -36816.3859 310.9319 391.6709 413.2262 350672.6375 -11.4576 -10.7799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43450000 PRESSURE: 43450500 307.323 -81.9274 -206.195 -81.9274 -183.084 278.307 -206.195 278.307 -27.2822 GPRESSURE: 43450500 241.165 29.0343 -319.923 -59.5731 -56.4839 149.358 49.9818 353.069 51.5685 PRESSAVG: 43450500 16.1615 -42.1826 31.1779 -42.1826 -98.2152 -5.63173 31.1779 -5.63173 28.8532 GPRESSAVG: 43450500 14.4562 -41.2373 30.3228 -43.9904 -96.8784 -4.7923 31.1443 -4.47791 28.5167 TIMING: 43450500 CPU: 44176.4, 0.00924227/step Wall: 44176.4, 0.00924227/step, 16.8145 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43450500 1922.7726 10424.7103 6942.2482 97.4688 -81607.2617 725.0366 0.0000 0.0000 24351.2714 -37143.7538 309.4591 -61495.0251 -36969.0533 310.7343 32.3189 78.7498 348786.0944 -17.7335 -17.9685 LDB: ============= START OF LOAD BALANCING ============== 44178.9 LDB: ============== END OF LOAD BALANCING =============== 44178.9 LDB: =============== DONE WITH MIGRATION ================ 44178.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44179.2 LDB: Largest compute 454 load 0.043334 is 13.2% of average load 0.328980 LDB: Average compute 0.011225 is 3.4% of average load 0.328980 LDB: TIME 44179.2 LOAD: AVG 0.32898 MAX 0.349539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44179.2 LOAD: AVG 0.32898 MAX 0.349539 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44179.2 LOAD: AVG 0.32898 MAX 0.346417 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44179.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44179.2 PRESSURE: 43451000 339.164 93.4052 446.336 93.4052 614.4 -156.207 446.336 -156.207 654.619 GPRESSURE: 43451000 466.025 151.437 492.271 77.4289 604.666 -97.8573 202.47 -279.487 563.069 PRESSAVG: 43451000 -75.066 -1.50825 -44.0621 -1.50825 0.202632 59.6898 -44.0621 59.6898 5.16838 GPRESSAVG: 43451000 -76.1379 -2.94816 -45.697 -1.37232 0.120086 61.2732 -43.3023 58.4747 4.76354 TIMING: 43451000 CPU: 44181, 0.00926976/step Wall: 44181, 0.00926976/step, 16.8632 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43451000 1903.3486 10445.4748 6968.0989 92.9159 -81817.4130 980.4301 0.0000 0.0000 24393.2726 -37033.8721 309.9929 -61427.1447 -36866.3592 310.9587 536.0608 544.5868 348949.6116 -23.2317 -23.7514 PRESSURE: 43451500 466.787 113.934 90.0085 113.934 176.034 -404.842 90.0085 -404.842 -154.99 GPRESSURE: 43451500 348.835 144.787 187.081 254.387 260.966 -195.808 -12.2812 -260.712 -51.2001 PRESSAVG: 43451500 31.6681 37.9236 34.426 37.9236 -35.2817 -13.4627 34.426 -13.4627 9.72933 GPRESSAVG: 43451500 29.2409 38.0243 36.2368 37.5155 -35.1647 -12.9409 32.8184 -12.7397 10.3956 TIMING: 43451500 CPU: 44185.6, 0.00922049/step Wall: 44185.6, 0.00922049/step, 16.7723 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43451500 1829.1352 10381.7906 6894.3794 94.7261 -81252.8845 686.3262 0.0000 0.0000 24242.0124 -37124.5146 308.0706 -61366.5270 -36946.8640 309.7899 162.6104 186.2005 350896.6104 2.0386 1.4906 PRESSURE: 43452000 -388.852 354.287 -233.793 354.287 -527.301 190.054 -233.793 190.054 -133.752 GPRESSURE: 43452000 -243.232 198.208 -84.6576 213.793 -594.361 193.214 -68.3724 -44.815 -196.309 PRESSAVG: 43452000 -90.4339 32.6004 -0.576291 32.6004 48.2845 -62.8678 -0.576291 -62.8678 -4.05378 GPRESSAVG: 43452000 -88.8554 30.7846 0.145437 32.7584 47.9936 -62.5629 -1.64541 -61.2267 -4.62866 TIMING: 43452000 CPU: 44190.3, 0.00927122/step Wall: 44190.3, 0.00927122/step, 16.8633 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43452000 1890.0993 10621.2829 6904.3077 95.5768 -81422.1077 569.1309 0.0000 0.0000 24343.8139 -36997.8964 309.3644 -61341.7103 -36831.3962 310.8158 -349.9682 -344.6342 349515.8215 -15.4010 -15.1635 LDB: ============= START OF LOAD BALANCING ============== 44193.7 LDB: ============== END OF LOAD BALANCING =============== 44193.7 LDB: =============== DONE WITH MIGRATION ================ 44193.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44194.1 LDB: Largest compute 3083 load 0.042839 is 13.1% of average load 0.328086 LDB: Average compute 0.011227 is 3.4% of average load 0.328086 LDB: TIME 44194.1 LOAD: AVG 0.328086 MAX 0.370598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44194.1 LOAD: AVG 0.328086 MAX 0.370598 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44194.1 LOAD: AVG 0.328086 MAX 0.345894 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44194.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44194.1 PRESSURE: 43452500 45.4658 -16.7387 257.142 -16.7387 -109.127 56.5667 257.142 56.5667 297.901 GPRESSURE: 43452500 73.3072 -12.5344 460.206 53.1328 -109.828 36.6021 76.2389 352.254 311.383 PRESSAVG: 43452500 17.5495 89.9705 -36.5757 89.9705 -29.2078 -31.5784 -36.5757 -31.5784 -6.67464 GPRESSAVG: 43452500 18.0536 89.7314 -34.9744 90.5103 -24.843 -31.8681 -38.9566 -31.6389 -5.97776 TIMING: 43452500 CPU: 44194.9, 0.00932116/step Wall: 44194.9, 0.00932116/step, 16.9529 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43452500 1880.3861 10302.4964 6871.8576 89.3165 -81408.6827 567.7044 0.0000 0.0000 24537.8431 -37159.0786 311.8301 -61696.9217 -36968.2455 310.7790 78.0797 91.6207 351289.8643 -6.1110 -4.2557 PRESSURE: 43453000 -311.407 549.264 214.791 549.264 119.861 63.1101 214.791 63.1101 -109.928 GPRESSURE: 43453000 -138.285 390.913 285.079 432.932 41.6393 69.1554 75.1334 199.849 -124.367 PRESSAVG: 43453000 54.7074 86.5633 -22.9166 86.5633 -30.9441 -54.5855 -22.9166 -54.5855 21.0412 GPRESSAVG: 43453000 54.1646 87.2867 -25.3576 84.8497 -30.8712 -57.0741 -21.6545 -56.3561 21.8666 TIMING: 43453000 CPU: 44199.6, 0.00930878/step Wall: 44199.6, 0.00930878/step, 16.9291 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43453000 1937.3624 10321.4067 6932.9235 85.5365 -81145.2970 364.4060 0.0000 0.0000 24278.9062 -37224.7555 308.5395 -61503.6617 -37052.7986 309.7912 -100.4914 -73.6710 350015.5633 14.9348 15.0533 PRESSURE: 43453500 358.821 -3.40249 355.964 -3.40249 -308.102 211.583 355.964 211.583 179.102 GPRESSURE: 43453500 344.035 104.042 346.234 -63.0084 -136.474 243.375 170.724 149.76 30.9901 PRESSAVG: 43453500 -53.9918 57.7678 -9.82612 57.7678 8.65729 11.338 -9.82612 11.338 -3.09907 GPRESSAVG: 43453500 -53.813 58.6087 -9.65268 57.9739 9.65483 13.952 -9.86955 10.6779 -3.1327 TIMING: 43453500 CPU: 44204.2, 0.00927865/step Wall: 44204.2, 0.00927865/step, 16.873 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43453500 1929.4563 10368.0751 6920.0623 84.4957 -81523.9906 525.6988 0.0000 0.0000 24331.8358 -37364.3666 309.2121 -61696.2024 -37187.8256 309.6691 76.6069 79.5170 350074.2948 -16.1445 -15.7636 LDB: ============= START OF LOAD BALANCING ============== 44208.5 LDB: ============== END OF LOAD BALANCING =============== 44208.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44208.5 LDB: ============= START OF LOAD BALANCING ============== 44208.9 LDB: Largest compute 3083 load 0.046393 is 14.1% of average load 0.328191 LDB: Average compute 0.011213 is 3.4% of average load 0.328191 LDB: TIME 44208.9 LOAD: AVG 0.328191 MAX 0.353967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44208.9 LOAD: AVG 0.328191 MAX 0.353967 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44208.9 LOAD: AVG 0.328191 MAX 0.346015 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44208.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44208.9 PRESSURE: 43454000 632.031 -74.8526 64.3848 -74.8526 -119.788 -299.397 64.3848 -299.397 3.79238 GPRESSURE: 43454000 502.425 75.1095 83.5822 -37.3488 123.441 -360.489 -53.5799 -328.838 20.923 PRESSAVG: 43454000 0.26561 40.6779 -8.02916 40.6779 36.1705 97.1326 -8.02916 97.1326 4.66705 GPRESSAVG: 43454000 0.249341 41.9007 -7.78101 39.1141 36.4888 95.6626 -6.90806 97.9799 4.76304 TIMING: 43454000 CPU: 44208.9, 0.00926327/step Wall: 44208.9, 0.00926327/step, 16.8437 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43454000 1821.2238 10492.3891 6949.1786 93.4444 -81702.0863 622.1533 0.0000 0.0000 24469.9209 -37253.7763 310.9669 -61723.6972 -37085.4536 309.7962 172.0119 215.5963 349546.7606 13.7010 13.8337 PRESSURE: 43454500 259.545 -182.273 -156.278 -182.273 -460.022 14.7111 -156.278 14.7111 248.204 GPRESSURE: 43454500 456.616 133.253 -210.548 -158.228 -328.556 -29.4669 -148.976 -57.2756 24.6434 PRESSAVG: 43454500 -7.30548 70.1961 -10.6971 70.1961 -7.06448 50.5196 -10.6971 50.5196 -35.0854 GPRESSAVG: 43454500 -8.06104 69.9409 -11.8186 68.8372 -6.5111 51.8522 -8.90931 48.0833 -35.6142 TIMING: 43454500 CPU: 44213.5, 0.00920873/step Wall: 44213.5, 0.00920873/step, 16.7433 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43454500 1948.5307 10436.2273 6938.1712 91.4337 -81632.6530 756.9887 0.0000 0.0000 24334.7212 -37126.5801 309.2488 -61461.3014 -36947.1803 309.5458 15.9089 50.9010 350970.2563 -16.4851 -16.7288 PRESSURE: 43455000 512.703 94.793 366.952 94.793 -296.921 60.473 366.952 60.473 -471.736 GPRESSURE: 43455000 529.234 55.3817 487.332 353.087 -213.411 34.2035 232.439 142.443 -502.184 PRESSAVG: 43455000 10.8377 0.172866 34.9458 0.172866 -1.58712 32.0807 34.9458 32.0807 -15.8367 GPRESSAVG: 43455000 10.741 -0.0878177 34.7377 1.52867 -2.43117 29.5577 33.7897 31.5461 -16.0284 TIMING: 43455000 CPU: 44218.1, 0.00923225/step Wall: 44218.1, 0.00923226/step, 16.7848 hours remaining, 3901.652344 MB of memory 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 1898.2238 10352.3109 6947.9932 84.1066 -81725.1999 807.2188 0.0000 0.0000 24417.1375 -37218.2089 310.2962 -61635.3464 -37032.5998 309.9726 -85.3181 -62.1203 350665.3574 -2.1954 -2.5728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43455000 WRITING COORDINATES TO DCD FILE AT STEP 43455000 WRITING COORDINATES TO RESTART FILE AT STEP 43455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43455000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 44223.4 LDB: ============== END OF LOAD BALANCING =============== 44223.4 LDB: =============== DONE WITH MIGRATION ================ 44223.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44223.7 LDB: Largest compute 454 load 0.042475 is 13.0% of average load 0.327302 LDB: Average compute 0.011190 is 3.4% of average load 0.327302 LDB: TIME 44223.7 LOAD: AVG 0.327302 MAX 0.348593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44223.7 LOAD: AVG 0.327302 MAX 0.348593 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44223.7 LOAD: AVG 0.327302 MAX 0.344785 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44223.7 LDB: =============== DONE WITH MIGRATION ================ 44223.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43455500 -201.036 -118.762 -4.17032 -118.762 -107.747 18.3513 -4.17032 18.3513 61.8951 GPRESSURE: 43455500 -121.296 -96.2435 -75.3448 49.8026 0.251302 -34.9416 54.7711 25.5616 -67.6093 PRESSAVG: 43455500 77.4279 -52.553 35.6798 -52.553 -67.2196 -31.3503 35.6798 -31.3503 11.8179 GPRESSAVG: 43455500 77.2261 -52.5878 35.1496 -52.6193 -68.1786 -30.9089 35.3869 -30.6987 12.5942 TIMING: 43455500 CPU: 44222.8, 0.00936076/step Wall: 44222.8, 0.00936076/step, 17.0171 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43455500 1920.2785 10486.4925 6915.7994 84.5280 -81503.1024 685.9317 0.0000 0.0000 24351.6903 -37058.3820 309.4644 -61410.0722 -36887.3592 310.1996 -82.2958 -62.8848 352661.6903 7.3421 7.2139 PRESSURE: 43456000 -359.581 -113.781 -194.41 -113.781 -274.312 19.3901 -194.41 19.3901 160.521 GPRESSURE: 43456000 -260.708 -180.025 -114.265 37.0752 -231.366 -124.112 -57.2252 -21.7879 67.6459 PRESSAVG: 43456000 8.43143 35.9303 25.8577 35.9303 -57.677 -27.836 25.8577 -27.836 5.65864 GPRESSAVG: 43456000 9.27922 34.121 28.0441 36.026 -60.4492 -28.5448 25.818 -28.7941 6.20892 TIMING: 43456000 CPU: 44227.4, 0.00923074/step Wall: 44227.4, 0.00923074/step, 16.7794 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43456000 1934.7258 10384.0165 6942.0930 85.6666 -81428.4693 682.2998 0.0000 0.0000 24502.4055 -36897.2620 311.3798 -61399.6676 -36717.0809 311.9506 -157.7908 -141.4761 351774.8584 -14.5290 -14.9870 PRESSURE: 43456500 -316.377 -43.9954 -317.064 -43.9954 92.2864 -158.371 -317.064 -158.371 259.06 GPRESSURE: 43456500 -320.69 -33.6443 -457.891 -146.201 140.733 -118.444 -298.192 -262.608 278.342 PRESSAVG: 43456500 20.1181 14.1941 41.0463 14.1941 11.274 -11.0051 41.0463 -11.0051 2.06362 GPRESSAVG: 43456500 19.1959 13.4918 40.0861 12.747 12.9409 -10.8241 40.3128 -11.2076 1.7076 TIMING: 43456500 CPU: 44232, 0.00928052/step Wall: 44232, 0.00928052/step, 16.8686 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43456500 1884.6911 10398.9107 6892.1988 93.6918 -81508.2763 620.2361 0.0000 0.0000 24489.5462 -37129.0016 311.2163 -61618.5478 -36943.0080 311.0009 11.6565 32.7951 350585.9197 11.1519 11.2815 LDB: ============= START OF LOAD BALANCING ============== 44238.2 LDB: ============== END OF LOAD BALANCING =============== 44238.2 LDB: =============== DONE WITH MIGRATION ================ 44238.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44238.6 LDB: Largest compute 3083 load 0.047004 is 14.3% of average load 0.329083 LDB: Average compute 0.011227 is 3.4% of average load 0.329083 LDB: TIME 44238.6 LOAD: AVG 0.329083 MAX 0.353317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44238.6 LOAD: AVG 0.329083 MAX 0.353317 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44238.6 LOAD: AVG 0.329083 MAX 0.346958 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44238.6 LDB: =============== DONE WITH MIGRATION ================ 44238.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43457000 -329.787 -156.511 142.995 -156.511 91.5254 -117.065 142.995 -117.065 -264.172 GPRESSURE: 43457000 -311.847 -143.218 150.235 -30.5195 185.613 -64.7612 211.968 -144.816 -295.419 PRESSAVG: 43457000 6.0572 -20.3778 26.1187 -20.3778 21.9435 -27.2593 26.1187 -27.2593 9.38884 GPRESSAVG: 43457000 5.68715 -20.3353 26.3016 -20.6287 21.7107 -27.0592 26.5539 -26.6319 9.65698 TIMING: 43457000 CPU: 44236.7, 0.00929443/step Wall: 44236.7, 0.00929443/step, 16.8926 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43457000 1910.5059 10556.4804 6947.8133 104.8497 -81542.2156 519.1186 0.0000 0.0000 24324.4590 -37178.9887 309.1184 -61503.4477 -37010.0530 309.9314 -167.4781 -140.5510 349858.4096 12.4632 12.3516 PRESSURE: 43457500 24.4616 -538.311 -394.451 -538.311 -245.14 87.4675 -394.451 87.4675 -311.463 GPRESSURE: 43457500 50.2452 -544.05 -479.531 -500.709 -305.668 191.547 -367.55 67.2984 -295.799 PRESSAVG: 43457500 14.9871 -25.6142 5.30774 -25.6142 16.8591 51.0712 5.30774 51.0712 -18.0066 GPRESSAVG: 43457500 14.7021 -25.7184 5.41298 -25.0994 16.6747 50.7015 5.24525 51.1296 -19.6423 TIMING: 43457500 CPU: 44241.3, 0.00923138/step Wall: 44241.3, 0.00923138/step, 16.7768 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43457500 1919.6829 10456.0168 6916.0033 94.4613 -81895.0999 707.8560 0.0000 0.0000 24334.7290 -37466.3506 309.2489 -61801.0796 -37286.7495 309.5093 -177.3807 -183.7406 349314.9329 4.6132 3.9115 PRESSURE: 43458000 312.23 -155.283 97.5701 -155.283 330.165 -161.109 97.5701 -161.109 -249.557 GPRESSURE: 43458000 197.559 -147.332 30.7023 -237.223 396.109 -57.0605 176.199 -263.089 -132.332 PRESSAVG: 43458000 31.2052 -11.422 14.5787 -11.422 -85.7717 8.66218 14.5787 8.66218 -5.3313 GPRESSAVG: 43458000 28.7235 -10.0846 15.6085 -12.8006 -84.6142 9.8735 11.8652 6.3563 -4.87811 TIMING: 43458000 CPU: 44245.9, 0.00925266/step Wall: 44245.9, 0.00925266/step, 16.8141 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43458000 1942.6922 10386.4310 6861.0588 81.5520 -81758.9241 667.8328 0.0000 0.0000 24367.4505 -37451.9069 309.6647 -61819.3574 -37277.4889 309.5728 130.9461 153.7785 350475.0580 -19.9660 -20.2563 PRESSURE: 43458500 -184.937 -28.1538 -259.644 -28.1538 -229.787 238.963 -259.644 238.963 278.598 GPRESSURE: 43458500 23.5684 99.3135 -332.788 12.8106 -258.436 234.863 -208.08 144.079 174.32 PRESSAVG: 43458500 0.962309 35.688 -17.5386 35.688 7.25122 19.8267 -17.5386 19.8267 6.59181 GPRESSAVG: 43458500 2.18647 34.8539 -17.2262 37.9465 5.18222 20.8679 -16.1083 19.9216 4.47917 TIMING: 43458500 CPU: 44250.6, 0.00929726/step Wall: 44250.6, 0.00929726/step, 16.8939 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43458500 1923.4216 10442.0355 6854.2035 82.8535 -81732.8561 703.9999 0.0000 0.0000 24332.6471 -37393.6950 309.2224 -61726.3421 -37212.6527 309.1805 -45.3757 -20.1827 349415.5249 4.9351 3.9493 LDB: ============= START OF LOAD BALANCING ============== 44253 LDB: ============== END OF LOAD BALANCING =============== 44253 LDB: =============== DONE WITH MIGRATION ================ 44253 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44253.4 LDB: Largest compute 3083 load 0.045306 is 13.8% of average load 0.328754 LDB: Average compute 0.011218 is 3.4% of average load 0.328754 LDB: TIME 44253.4 LOAD: AVG 0.328754 MAX 0.352437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44253.4 LOAD: AVG 0.328754 MAX 0.352437 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44253.4 LOAD: AVG 0.328754 MAX 0.346567 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44253.4 LDB: =============== DONE WITH MIGRATION ================ 44253.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43459000 238.339 277.39 -71.7763 277.39 -542.088 -171.928 -71.7763 -171.928 977.243 GPRESSURE: 43459000 273.479 128.99 -128.457 298.093 -359.413 -98.2353 -54.4429 -273.901 824.906 PRESSAVG: 43459000 -33.2941 -20.7709 10.0895 -20.7709 82.8894 -11.2476 10.0895 -11.2476 21.5083 GPRESSAVG: 43459000 -36.2823 -21.043 12.5053 -23.2413 80.8251 -12.3024 8.60754 -10.2242 23.7747 TIMING: 43459000 CPU: 44255.2, 0.00924196/step Wall: 44255.2, 0.00924196/step, 16.7921 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43459000 1953.5489 10394.8372 6894.8315 81.9709 -81669.7528 672.4181 0.0000 0.0000 24634.5436 -37037.6026 313.0590 -61672.1461 -36855.9599 309.6551 224.4981 246.3237 349040.9619 23.7012 22.7725 PRESSURE: 43459500 197.202 202.149 198.677 202.149 -45.281 84.9308 198.677 84.9308 -328.12 GPRESSURE: 43459500 264.927 168.65 146.584 158.761 27.0154 -7.49676 256.031 21.1702 -433.648 PRESSAVG: 43459500 49.2129 -14.4253 -29.9905 -14.4253 -3.91688 -20.4342 -29.9905 -20.4342 -28.6705 GPRESSAVG: 43459500 47.7068 -14.7334 -31.6924 -16.2209 -4.46443 -18.7296 -28.9136 -21.8298 -29.2138 TIMING: 43459500 CPU: 44259.8, 0.0092388/step Wall: 44259.8, 0.0092388/step, 16.7851 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43459500 1938.2256 10417.8074 6910.0783 85.1128 -81521.0345 721.3509 0.0000 0.0000 24227.6175 -37220.8420 307.8877 -61448.4595 -37044.3156 311.0067 -58.7332 -47.2354 349713.2897 5.5418 4.6762 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 -253.703 -87.2292 123.673 -87.2292 -212.592 -434.929 123.673 -434.929 -114.294 GPRESSURE: 43460000 -51.0966 -72.3706 276.018 -351.769 -310.706 -414.561 1.28594 -325.494 -140.35 PRESSAVG: 43460000 -17.4213 -40.2632 1.11891 -40.2632 27.3837 -78.6269 1.11891 -78.6269 -21.3269 GPRESSAVG: 43460000 -17.4158 -42.9174 1.62012 -39.7411 27.9474 -78.7612 -2.47501 -77.1195 -20.7339 TIMING: 43460000 CPU: 44264.5, 0.00944613/step Wall: 44264.5, 0.00944613/step, 17.1605 hours remaining, 3901.652344 MB of memory 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 1931.1069 10381.8951 6913.1111 90.8015 -81718.9482 691.0860 0.0000 0.0000 24443.3542 -37267.5934 310.6293 -61710.9475 -37083.8992 309.8371 -193.5295 -167.3841 350100.7732 -3.7882 -3.4008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43460000 LDB: ============= START OF LOAD BALANCING ============== 44267.9 LDB: ============== END OF LOAD BALANCING =============== 44267.9 LDB: =============== DONE WITH MIGRATION ================ 44267.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44268.3 LDB: Largest compute 454 load 0.044932 is 13.7% of average load 0.328929 LDB: Average compute 0.011201 is 3.4% of average load 0.328929 LDB: TIME 44268.3 LOAD: AVG 0.328929 MAX 0.354259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44268.3 LOAD: AVG 0.328929 MAX 0.354259 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44268.3 LOAD: AVG 0.328929 MAX 0.345748 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44268.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44268.3 PRESSURE: 43460500 -220.591 176.016 179.346 176.016 -59.9456 -96.0763 179.346 -96.0763 173.722 GPRESSURE: 43460500 -253.88 136.133 320.88 76.082 51.3213 72.986 90.9607 11.6257 129.24 PRESSAVG: 43460500 -9.59198 -0.6601 -21.1192 -0.6601 -9.5803 7.6436 -21.1192 7.6436 16.7341 GPRESSAVG: 43460500 -10.8442 -1.22409 -22.8153 3.68368 -9.01416 6.60014 -19.2418 6.68758 16.6379 TIMING: 43460500 CPU: 44269.1, 0.00925675/step Wall: 44269.1, 0.00925675/step, 16.8151 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43460500 1933.4874 10563.3490 6874.8250 79.6549 -81712.5502 733.4730 0.0000 0.0000 24155.1615 -37372.5994 306.9669 -61527.7609 -37203.0460 309.4442 -35.6047 -24.4397 349470.7313 -0.8127 -1.0735 PRESSURE: 43461000 -289.564 365.561 -58.9139 365.561 -138.951 443.328 -58.9139 443.328 -102.444 GPRESSURE: 43461000 -278.645 355.704 -34.4046 309.864 -157.538 319.481 -96.1538 336.997 -111.448 PRESSAVG: 43461000 26.2327 -10.9642 -4.16302 -10.9642 -25.1938 -46.0206 -4.16302 -46.0206 10.4709 GPRESSAVG: 43461000 25.5903 -11.0516 -4.87455 -10.6361 -25.3558 -44.3028 -2.70063 -45.6509 11.0784 TIMING: 43461000 CPU: 44273.8, 0.00921802/step Wall: 44273.8, 0.00921802/step, 16.7435 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43461000 1877.0867 10509.9809 6899.9872 87.0774 -81922.6573 723.6181 0.0000 0.0000 24363.0341 -37461.8729 309.6086 -61824.9070 -37284.4819 309.6322 -176.9864 -182.5440 349104.3601 3.8366 3.7710 PRESSURE: 43461500 -32.646 -60.8007 -124.205 -60.8007 -302.092 67.4047 -124.205 67.4047 61.7601 GPRESSURE: 43461500 -79.3115 14.4737 -107.16 64.0107 -254.709 -85.7033 -272.386 121.047 138.685 PRESSAVG: 43461500 41.9248 16.4664 -45.8125 16.4664 -26.4143 -40.6342 -45.8125 -40.6342 2.19592 GPRESSAVG: 43461500 40.7104 18.4892 -46.4285 16.3429 -25.5735 -38.687 -46.0612 -42.6393 2.76625 TIMING: 43461500 CPU: 44278.4, 0.00925446/step Wall: 44278.4, 0.00925446/step, 16.8084 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43461500 1885.8182 10496.6393 6877.3621 90.2856 -81510.1195 526.5003 0.0000 0.0000 24564.3857 -37069.1282 312.1674 -61633.5139 -36876.5475 310.1084 -90.9927 -65.1117 349729.7782 5.9021 5.9677 LDB: ============= START OF LOAD BALANCING ============== 44282.7 LDB: ============== END OF LOAD BALANCING =============== 44282.7 LDB: =============== DONE WITH MIGRATION ================ 44282.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44283.1 LDB: Largest compute 1338 load 0.042426 is 12.9% of average load 0.328523 LDB: Average compute 0.011242 is 3.4% of average load 0.328523 LDB: TIME 44283.1 LOAD: AVG 0.328523 MAX 0.362793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44283.1 LOAD: AVG 0.328523 MAX 0.362793 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44283.1 LOAD: AVG 0.328523 MAX 0.346385 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44283.1 LDB: =============== DONE WITH MIGRATION ================ 44283.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43462000 -408.289 101.253 103.331 101.253 368.286 176.633 103.331 176.633 384.634 GPRESSURE: 43462000 -390.846 257.063 129.597 140.306 457.882 67.4577 180.946 30.3251 341.821 PRESSAVG: 43462000 38.1917 20.0949 9.90448 20.0949 58.5103 0.616684 9.90448 0.616685 25.4436 GPRESSAVG: 43462000 37.0957 21.6366 10.6529 19.2398 58.646 -1.77652 9.74115 2.46528 27.3449 TIMING: 43462000 CPU: 44283, 0.00925234/step Wall: 44283, 0.00925234/step, 16.8033 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43462000 1888.9842 10446.3877 6945.3746 93.0710 -81767.5279 766.0822 0.0000 0.0000 24542.6101 -37085.0181 311.8907 -61627.6282 -36894.6715 310.7085 114.8771 136.2855 349245.7470 40.7152 41.0289 PRESSURE: 43462500 233.531 -30.1221 207.042 -30.1221 -69.9675 -156.801 207.042 -156.801 -57.6588 GPRESSURE: 43462500 294.57 -70.6747 257.222 77.9078 -66.0671 -26.9789 247.027 -87.6081 -26.7911 PRESSAVG: 43462500 9.26718 40.1719 -21.9582 40.1719 14.5376 -26.4133 -21.9582 -26.4133 -27.2229 GPRESSAVG: 43462500 10.1416 39.9759 -22.1301 40.8419 13.4267 -23.9233 -21.8739 -26.7553 -26.1548 TIMING: 43462500 CPU: 44287.6, 0.00920614/step Wall: 44287.6, 0.00920614/step, 16.7181 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43462500 1881.6402 10433.8127 6906.3772 92.2067 -81658.3855 686.9312 0.0000 0.0000 24678.0066 -36979.4108 313.6113 -61657.4174 -36804.1610 311.9174 35.3016 67.2374 350451.1705 -1.1394 -0.8622 PRESSURE: 43463000 -154.127 471.383 30.489 471.383 440.897 70.1345 30.489 70.1345 163.872 GPRESSURE: 43463000 -303.626 417.257 -29.4193 316.837 586.921 86.1727 -123.2 119.943 286.098 PRESSAVG: 43463000 6.09514 12.4592 40.5106 12.4592 15.9735 -39.9397 40.5106 -39.9397 18.2626 GPRESSAVG: 43463000 6.41938 11.7489 39.4705 12.0327 16.698 -39.6241 42.3187 -40.3105 16.7862 TIMING: 43463000 CPU: 44292.2, 0.00917698/step Wall: 44292.2, 0.00917698/step, 16.6639 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43463000 1903.3494 10355.6065 6920.8206 85.8398 -81294.4194 551.2155 0.0000 0.0000 24245.3554 -37232.2323 308.1131 -61477.5877 -37049.9341 310.6630 150.2139 189.7978 350424.6950 13.4438 13.3012 LDB: ============= START OF LOAD BALANCING ============== 44297.4 LDB: ============== END OF LOAD BALANCING =============== 44297.4 LDB: =============== DONE WITH MIGRATION ================ 44297.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44297.8 LDB: Largest compute 3084 load 0.046443 is 14.2% of average load 0.327482 LDB: Average compute 0.011182 is 3.4% of average load 0.327482 LDB: TIME 44297.8 LOAD: AVG 0.327482 MAX 0.350127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44297.8 LOAD: AVG 0.327482 MAX 0.350127 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44297.8 LOAD: AVG 0.327482 MAX 0.34497 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44297.8 LDB: =============== DONE WITH MIGRATION ================ 44297.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43463500 -462.543 -29.3898 48.7954 -29.3898 -349.538 178.951 48.7954 178.951 326.865 GPRESSURE: 43463500 -431.502 -189.159 6.45488 -69.4936 -265.721 135.028 127.257 274.457 296.857 PRESSAVG: 43463500 -60.3495 -65.459 21.6279 -65.459 22.5973 -14.2352 21.6279 -14.2352 -13.0279 GPRESSAVG: 43463500 -61.3738 -63.6169 21.7468 -66.0634 22.9851 -15.0482 21.5376 -15.8502 -13.1392 TIMING: 43463500 CPU: 44296.8, 0.00923494/step Wall: 44296.8, 0.00923494/step, 16.7678 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43463500 1874.0088 10455.0145 6897.6812 78.6251 -81404.1732 771.7919 0.0000 0.0000 24297.5230 -37029.5288 308.7761 -61327.0518 -36843.6234 309.9881 -161.7386 -133.4552 351903.4415 -16.9267 -17.1760 PRESSURE: 43464000 -669.838 55.5136 -48.2656 55.5136 -322.948 -143.592 -48.2656 -143.592 -149.917 GPRESSURE: 43464000 -600.029 299.686 5.71958 35.4594 -267.491 -81.3323 -128.776 -124.102 -249.474 PRESSAVG: 43464000 34.9197 -14.2705 -44.0737 -14.2705 5.22552 39.0761 -44.0737 39.0761 7.9499 GPRESSAVG: 43464000 36.5918 -15.3005 -44.1428 -13.5617 5.44155 40.2321 -43.5348 40.2481 8.53078 TIMING: 43464000 CPU: 44301.4, 0.00925766/step Wall: 44301.4, 0.00925766/step, 16.8078 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43464000 1832.2986 10470.4298 6881.1995 96.5278 -81240.1549 504.5410 0.0000 0.0000 24445.3350 -37009.8231 310.6545 -61455.1581 -36828.8094 310.2019 -380.9013 -372.3314 351859.5275 16.0317 16.8547 PRESSURE: 43464500 -46.3227 -51.6586 -32.8417 -51.6586 30.0192 -197.395 -32.8417 -197.395 206.153 GPRESSURE: 43464500 -3.46341 -85.6176 38.8285 19.1575 208.763 -287.076 6.27542 -174.158 65.083 PRESSAVG: 43464500 16.6141 64.7216 5.58088 64.7216 -9.94624 -4.60354 5.58088 -4.60354 12.4833 GPRESSAVG: 43464500 16.6186 62.5444 4.72162 65.521 -10.027 -5.58183 5.37225 -2.70547 14.0197 TIMING: 43464500 CPU: 44306.1, 0.009234/step Wall: 44306.1, 0.009234/step, 16.7636 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43464500 1884.0552 10516.3777 6897.4916 90.9810 -81327.5713 512.1089 0.0000 0.0000 24373.3905 -37053.1665 309.7402 -61426.5570 -36867.9887 310.7913 63.2833 90.1277 349814.8939 6.3837 6.8705 LDB: ============= START OF LOAD BALANCING ============== 44312.2 LDB: ============== END OF LOAD BALANCING =============== 44312.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44312.2 LDB: ============= START OF LOAD BALANCING ============== 44312.6 LDB: Largest compute 454 load 0.044909 is 13.6% of average load 0.329126 LDB: Average compute 0.011232 is 3.4% of average load 0.329126 LDB: TIME 44312.6 LOAD: AVG 0.329126 MAX 0.348623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44312.6 LOAD: AVG 0.329126 MAX 0.348623 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44312.6 LOAD: AVG 0.329126 MAX 0.346109 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44312.6 LDB: =============== DONE WITH MIGRATION ================ 44312.6 Info: useSync: 1 useProxySync: 0 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 -349.883 -5.98998 66.7811 -5.98998 -518.495 -353.02 66.7811 -353.02 -290.049 GPRESSURE: 43465000 -165.43 58.0719 89.3045 -49.0474 -634.764 -223.633 174.038 -378.397 -253.576 PRESSAVG: 43465000 46.8268 49.7842 14.2597 49.7842 -2.14311 20.6377 14.2597 20.6377 -16.8646 GPRESSAVG: 43465000 47.38 49.6061 13.1428 49.0926 -2.85601 20.5895 16.394 21.557 -17.0088 TIMING: 43465000 CPU: 44310.7, 0.00926959/step Wall: 44310.7, 0.00926959/step, 16.8269 hours remaining, 3901.652344 MB of memory 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 1946.9752 10446.3435 6895.9167 94.0283 -81435.8571 640.7242 0.0000 0.0000 24491.8788 -36919.9903 311.2460 -61411.8691 -36748.1895 311.4819 -386.1422 -351.2565 350688.5036 9.2730 9.1717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43465000 PRESSURE: 43465500 484.926 119.316 -214.093 119.316 -265.943 7.0104 -214.093 7.0104 530 GPRESSURE: 43465500 379.144 48.4906 -278.45 240.729 -205.46 -30.6914 -266.373 73.3111 552.006 PRESSAVG: 43465500 57.2197 41.0357 -73.8692 41.0357 -35.3693 15.1926 -73.8692 15.1926 23.7568 GPRESSAVG: 43465500 57.0806 40.1263 -73.8569 39.4954 -34.5577 13.8974 -73.8855 16.2008 21.3724 TIMING: 43465500 CPU: 44315.3, 0.0092491/step Wall: 44315.3, 0.0092491/step, 16.7884 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43465500 1945.0974 10458.8431 6928.4593 97.1315 -81497.5116 764.2205 0.0000 0.0000 24376.8552 -36926.9047 309.7842 -61303.7599 -36751.6748 310.6133 249.6610 241.8967 349830.0578 15.2024 14.6318 PRESSURE: 43466000 386.085 285.017 302.884 285.017 -223.544 -46.4914 302.884 -46.4914 -225.981 GPRESSURE: 43466000 436.717 248.337 217.759 216.65 -189.872 -12.1946 115.291 -26.8148 -284.414 PRESSAVG: 43466000 30.8683 -36.2965 -7.38124 -36.2965 -35.5385 -17.46 -7.38124 -17.46 6.00389 GPRESSAVG: 43466000 30.6115 -35.1756 -7.50606 -35.3063 -36.5292 -16.4386 -6.03171 -17.8489 8.38351 TIMING: 43466000 CPU: 44320, 0.00929351/step Wall: 44320, 0.00929351/step, 16.8677 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43466000 1936.1987 10374.3929 6925.5793 88.1603 -81282.2548 574.3863 0.0000 0.0000 24231.1500 -37152.3874 307.9326 -61383.5374 -36978.5294 310.6247 -21.1469 -12.5229 350847.5332 0.4446 0.8219 PRESSURE: 43466500 -55.0404 -296.937 -157.359 -296.937 -35.3985 -134.468 -157.359 -134.468 290.639 GPRESSURE: 43466500 117.25 -98.6492 -130.176 -68.5115 -52.8513 -244.779 87.7397 -130.353 265.813 PRESSAVG: 43466500 15.2112 -5.01349 -14.0619 -5.01349 -52.0019 -1.23386 -14.0619 -1.23386 -0.978757 GPRESSAVG: 43466500 16.4147 -5.3291 -13.1557 -2.46653 -49.4125 -0.267902 -14.7565 -3.88067 -3.66171 TIMING: 43466500 CPU: 44324.6, 0.00925964/step Wall: 44324.6, 0.00925964/step, 16.805 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43466500 1916.3187 10564.3019 6850.2625 70.8827 -81680.4443 635.9003 0.0000 0.0000 24498.9165 -37143.8617 311.3354 -61642.7782 -36969.4898 309.2663 66.7333 110.0708 350018.8574 -12.5898 -12.2198 LDB: ============= START OF LOAD BALANCING ============== 44327.1 LDB: ============== END OF LOAD BALANCING =============== 44327.1 LDB: =============== DONE WITH MIGRATION ================ 44327.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44327.4 LDB: Largest compute 454 load 0.044255 is 13.5% of average load 0.327552 LDB: Average compute 0.011206 is 3.4% of average load 0.327552 LDB: TIME 44327.4 LOAD: AVG 0.327552 MAX 0.347229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44327.4 LOAD: AVG 0.327552 MAX 0.347229 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44327.4 LOAD: AVG 0.327552 MAX 0.345142 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44327.4 LDB: =============== DONE WITH MIGRATION ================ 44327.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43467000 -417.4 97.2207 144.025 97.2207 36.5967 56.1621 144.025 56.1621 -237.946 GPRESSURE: 43467000 -425.669 -9.01889 255.816 -44.8355 127.879 32.7631 9.67001 28.0979 -202.341 PRESSAVG: 43467000 51.6265 35.536 51.2117 35.536 24.5901 6.98981 51.2117 6.98981 -31.1548 GPRESSAVG: 43467000 51.5916 35.1703 52.1933 36.5771 23.3985 6.38301 50.6462 7.69401 -30.6789 TIMING: 43467000 CPU: 44329.2, 0.00922387/step Wall: 44329.2, 0.00922387/step, 16.7388 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43467000 1919.4856 10581.3029 6904.1325 93.7072 -81356.7394 561.8509 0.0000 0.0000 24317.3661 -36978.8942 309.0283 -61296.2603 -36805.1393 310.4270 -206.2499 -166.7105 352750.2411 15.0206 14.7704 PRESSURE: 43467500 282.209 171.56 3.90877 171.56 -537.162 24.5378 3.90877 24.5378 729.222 GPRESSURE: 43467500 212.801 196.646 -180.089 222.786 -394.513 -70.6541 56.9599 90.7281 725.58 PRESSAVG: 43467500 -3.02102 -0.722059 -21.1088 -0.722059 -33.072 57.7114 -21.1088 57.7114 22.1754 GPRESSAVG: 43467500 -1.51532 -0.89003 -23.3491 -1.9593 -34.9661 58.481 -19.6724 58.0814 21.9484 TIMING: 43467500 CPU: 44333.8, 0.0092321/step Wall: 44333.8, 0.0092321/step, 16.7524 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43467500 1936.8083 10446.3976 6938.7886 82.9238 -81756.0137 920.7647 0.0000 0.0000 24424.9866 -37005.3442 310.3959 -61430.3308 -36831.6513 310.0415 158.0896 181.2894 350839.1524 -4.6392 -4.8444 PRESSURE: 43468000 -564.307 150.723 142.937 150.723 147.549 105.83 142.937 105.83 -219.797 GPRESSURE: 43468000 -484.508 221.54 242.954 156.021 -75.0891 151.616 212.335 38.9357 -82.5412 PRESSAVG: 43468000 -26.5397 13.4646 -17.1117 13.4646 -10.0672 26.9113 -17.1117 26.9113 -8.26701 GPRESSAVG: 43468000 -25.545 13.8435 -14.7144 15.4104 -8.51799 29.5155 -16.3373 27.3505 -8.48433 TIMING: 43468000 CPU: 44338.5, 0.00925454/step Wall: 44338.5, 0.00925454/step, 16.7919 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43468000 1939.7627 10365.4765 6931.9744 89.9037 -81224.0395 513.7193 0.0000 0.0000 24441.2164 -36941.9864 310.6022 -61383.2028 -36769.5227 310.2911 -212.1849 -214.0462 350922.3561 -14.9580 -14.1825 LDB: ============= START OF LOAD BALANCING ============== 44341.8 LDB: ============== END OF LOAD BALANCING =============== 44341.8 LDB: =============== DONE WITH MIGRATION ================ 44341.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44342.2 LDB: Largest compute 3083 load 0.044454 is 13.6% of average load 0.327345 LDB: Average compute 0.011206 is 3.4% of average load 0.327345 LDB: TIME 44342.2 LOAD: AVG 0.327345 MAX 0.348248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44342.2 LOAD: AVG 0.327345 MAX 0.348248 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44342.2 LOAD: AVG 0.327345 MAX 0.344065 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44342.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44342.2 PRESSURE: 43468500 -372.177 467.37 -66.6993 467.37 -142.288 244.084 -66.6993 244.084 -203.386 GPRESSURE: 43468500 -332.516 473.089 -33.7759 387.013 -173.643 344.683 -133.517 314.99 -234.45 PRESSAVG: 43468500 43.7507 32.2022 51.7381 32.2022 -1.31323 18.4379 51.7381 18.4379 13.2536 GPRESSAVG: 43468500 46.6074 32.5482 51.0025 30.7841 -1.16019 18.4267 51.0274 19.1451 13.2791 TIMING: 43468500 CPU: 44343.1, 0.00925458/step Wall: 44343.1, 0.00925458/step, 16.7906 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43468500 1943.2788 10461.2913 6966.0979 84.7783 -81559.6369 653.0175 0.0000 0.0000 24364.3380 -37086.8351 309.6252 -61451.1731 -36912.0891 310.9142 -239.2836 -246.8699 349929.1461 18.5637 19.5754 PRESSURE: 43469000 127.992 54.1676 10.8657 54.1676 -34.5373 -283.68 10.8657 -283.68 -156.009 GPRESSURE: 43469000 130.922 -58.9968 -88.0047 18.7313 38.8989 -514.686 105.451 -375.345 -141.635 PRESSAVG: 43469000 85.5303 33.5693 33.3356 33.5693 -54.1775 -55.3609 33.3356 -55.3609 3.9692 GPRESSAVG: 43469000 83.8242 33.8516 33.3379 34.7298 -53.7892 -55.2446 32.5552 -57.3188 5.70634 TIMING: 43469000 CPU: 44347.7, 0.00930901/step Wall: 44347.7, 0.00930901/step, 16.8881 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43469000 1890.3774 10463.4091 6908.6074 102.7899 -81644.7303 628.0288 0.0000 0.0000 24230.1465 -37421.3712 307.9199 -61651.5177 -37246.9734 310.0582 -20.8515 9.3952 348711.5774 11.7740 11.9138 PRESSURE: 43469500 -528.176 88.6729 26.8948 88.6729 -482.713 21.9588 26.8948 21.9588 -179.821 GPRESSURE: 43469500 -543.029 82.885 70.5899 24.6402 -341.221 -78.6128 154.076 -17.0432 -187.278 PRESSAVG: 43469500 64.4648 11.9449 -7.10542 11.9449 -43.0169 -18.5045 -7.10542 -18.5045 -1.32483 GPRESSAVG: 43469500 64.9329 10.7531 -7.31809 12.0244 -43.4826 -19.6732 -7.4486 -19.5337 -1.26314 TIMING: 43469500 CPU: 44352.4, 0.00929507/step Wall: 44352.4, 0.00929508/step, 16.8615 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43469500 1922.1130 10463.5278 6911.1500 87.1084 -81587.3176 582.9784 0.0000 0.0000 24332.4235 -37288.0166 309.2196 -61620.4401 -37111.8168 309.1933 -396.9032 -357.1760 350502.7142 6.7077 6.7291 LDB: ============= START OF LOAD BALANCING ============== 44356.7 LDB: ============== END OF LOAD BALANCING =============== 44356.7 LDB: =============== DONE WITH MIGRATION ================ 44356.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44357.1 LDB: Largest compute 3084 load 0.041086 is 12.5% of average load 0.328843 LDB: Average compute 0.011241 is 3.4% of average load 0.328843 LDB: TIME 44357.1 LOAD: AVG 0.328843 MAX 0.355153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44357.1 LOAD: AVG 0.328843 MAX 0.355153 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44357.1 LOAD: AVG 0.328843 MAX 0.346676 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44357.1 LDB: =============== DONE WITH MIGRATION ================ 44357.1 Info: useSync: 1 useProxySync: 0 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 536.301 -108.01 21.3402 -108.01 235.181 -196.115 21.3402 -196.115 55.0694 GPRESSURE: 43470000 489.38 -83.5463 55.2338 -64.3927 289.732 -216.295 133.215 23.774 122.118 PRESSAVG: 43470000 0.683648 29.1908 28.8118 29.1908 13.902 -1.12933 28.8118 -1.12933 26.4388 GPRESSAVG: 43470000 0.190335 28.7958 29.0089 29.8206 12.865 1.31718 28.8565 -1.4488 26.9798 TIMING: 43470000 CPU: 44357, 0.00929902/step Wall: 44357, 0.00929901/step, 16.8674 hours remaining, 3901.652344 MB of memory 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 1808.1246 10448.5103 6938.7182 88.3505 -81602.4424 699.2914 0.0000 0.0000 24542.8099 -37076.6375 311.8932 -61619.4474 -36896.1781 310.1423 275.5169 300.4099 350418.7123 13.6748 13.3450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43470000 PRESSURE: 43470500 396.156 -100.907 498.027 -100.907 98.2841 -309.808 498.027 -309.808 419.498 GPRESSURE: 43470500 439.206 -171.299 374.391 25.1007 82.3611 -348.328 509.977 -393.488 405.559 PRESSAVG: 43470500 38.1373 28.1805 3.09212 28.1805 -48.0186 -70.4947 3.09212 -70.4947 -1.43132 GPRESSAVG: 43470500 39.8208 28.5324 4.56018 26.0805 -47.7814 -71.6086 2.86059 -70.864 -2.86073 TIMING: 43470500 CPU: 44361.7, 0.00929382/step Wall: 44361.7, 0.00929382/step, 16.8567 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43470500 1918.0590 10587.7197 6892.0888 95.4085 -81616.7591 684.6875 0.0000 0.0000 24499.7654 -36939.0300 311.3462 -61438.7955 -36761.4537 310.9041 304.6463 309.0420 351563.6911 -3.7709 -3.6071 PRESSURE: 43471000 413.185 104.625 -150.294 104.625 -100.06 -203.615 -150.294 -203.615 -1138.36 GPRESSURE: 43471000 440.383 -39.7193 -161.42 160.352 -210.205 -405.09 -135.799 -151.227 -992.318 PRESSAVG: 43471000 53.8012 50.4575 0.957905 50.4575 -70.6617 -11.3268 0.957905 -11.3268 -28.188 GPRESSAVG: 43471000 53.9992 48.2212 1.58119 51.0864 -71.2607 -12.036 1.94684 -10.0614 -27.7114 TIMING: 43471000 CPU: 44366.3, 0.00928522/step Wall: 44366.3, 0.00928522/step, 16.8398 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43471000 1926.7301 10559.3394 6961.3657 86.9569 -81408.6541 571.6932 0.0000 0.0000 24407.0119 -36895.5569 310.1675 -61302.5688 -36714.1270 311.4819 -275.0799 -254.0466 350823.5819 -15.0162 -14.9910 LDB: ============= START OF LOAD BALANCING ============== 44371.6 LDB: ============== END OF LOAD BALANCING =============== 44371.6 LDB: =============== DONE WITH MIGRATION ================ 44371.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44371.9 LDB: Largest compute 3084 load 0.042115 is 12.9% of average load 0.327228 LDB: Average compute 0.011203 is 3.4% of average load 0.327228 LDB: TIME 44371.9 LOAD: AVG 0.327228 MAX 0.356459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44372 LOAD: AVG 0.327228 MAX 0.356459 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44372 LOAD: AVG 0.327228 MAX 0.343498 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44372 LDB: =============== DONE WITH MIGRATION ================ 44372 Info: useSync: 1 useProxySync: 0 PRESSURE: 43471500 -170.453 -65.0307 54.7639 -65.0307 -584.647 58.2779 54.7639 58.2779 -162.059 GPRESSURE: 43471500 -90.1905 12.6434 -24.1914 37.864 -523.31 113.926 84.0265 -60.4828 -187.279 PRESSAVG: 43471500 70.0214 17.4806 -30.7387 17.4806 -66.6452 -30.7993 -30.7387 -30.7993 -31.1269 GPRESSAVG: 43471500 67.8421 16.9513 -31.963 18.1862 -65.5121 -29.8465 -29.4281 -30.8424 -30.7818 TIMING: 43471500 CPU: 44371, 0.00929174/step Wall: 44371, 0.00929174/step, 16.8503 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43471500 1901.1874 10328.5307 6911.4104 87.0107 -81221.1849 473.7650 0.0000 0.0000 24616.0787 -36903.2019 312.8243 -61519.2806 -36719.9745 311.2824 -305.7196 -266.9265 352169.9525 -9.2502 -9.4839 PRESSURE: 43472000 93.3386 99.0016 -295.165 99.0016 -393.676 -131.97 -295.165 -131.97 -421.804 GPRESSURE: 43472000 200.264 -55.3675 -216.758 83.8899 -361.737 -32.634 -265.608 -232.82 -484.436 PRESSAVG: 43472000 42.0817 4.69239 19.9422 4.69239 -68.0198 -21.794 19.9422 -21.794 -4.98364 GPRESSAVG: 43472000 42.1788 4.36757 21.4436 5.09519 -67.7301 -24.5169 19.8927 -23.544 -6.7145 TIMING: 43472000 CPU: 44375.6, 0.00922524/step Wall: 44375.6, 0.00922524/step, 16.7284 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43472000 1956.8853 10402.2497 6925.0522 94.2164 -81327.2914 286.0403 0.0000 0.0000 24579.9065 -37082.9410 312.3647 -61662.8476 -36886.5835 311.2279 -240.7138 -215.3028 350965.7724 -10.3072 -10.7553 PRESSURE: 43472500 -109.521 112.281 -150.099 112.281 -187.185 -259.143 -150.099 -259.143 386.449 GPRESSURE: 43472500 -252.713 -63.1542 -203.956 164.166 -16.8789 -320.009 -167.035 -281.913 374.727 PRESSAVG: 43472500 55.6862 87.805 -22.8622 87.805 -6.69954 -21.5827 -22.8622 -21.5827 -1.84248 GPRESSAVG: 43472500 53.7041 88.3111 -24.1957 83.6766 -6.12476 -23.2871 -21.7731 -20.6331 -1.89902 TIMING: 43472500 CPU: 44380.2, 0.00920456/step Wall: 44380.2, 0.00920456/step, 16.6897 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43472500 1883.2768 10479.7856 6890.2812 93.1486 -81517.5877 532.7856 0.0000 0.0000 24554.2458 -37084.0642 312.0386 -61638.3099 -36901.5172 311.5541 29.9143 35.0449 350462.0846 15.7147 15.2268 LDB: ============= START OF LOAD BALANCING ============== 44386.3 LDB: ============== END OF LOAD BALANCING =============== 44386.3 LDB: =============== DONE WITH MIGRATION ================ 44386.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44386.7 LDB: Largest compute 3083 load 0.046966 is 14.2% of average load 0.329636 LDB: Average compute 0.011249 is 3.4% of average load 0.329636 LDB: TIME 44386.7 LOAD: AVG 0.329636 MAX 0.353291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44386.7 LOAD: AVG 0.329636 MAX 0.353291 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44386.7 LOAD: AVG 0.329636 MAX 0.347291 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44386.7 LDB: =============== DONE WITH MIGRATION ================ 44386.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43473000 68.9616 321.119 293.444 321.119 -626.113 -50.3391 293.444 -50.3391 -357.825 GPRESSURE: 43473000 90.4179 204.671 109.049 424.243 -608.542 -140.132 311.077 -11.7838 -363.639 PRESSAVG: 43473000 50.1585 50.4804 0.430682 50.4804 -53.1328 -40.3474 0.430682 -40.3474 31.5313 GPRESSAVG: 43473000 49.9463 50.9522 1.78396 50.6151 -55.3665 -40.7828 1.0308 -41.1024 33.071 TIMING: 43473000 CPU: 44384.8, 0.00925998/step Wall: 44384.8, 0.00925998/step, 16.7889 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43473000 1901.3195 10478.3948 6984.8335 91.2522 -81271.7900 410.0062 0.0000 0.0000 24420.9716 -36985.0121 310.3449 -61405.9837 -36806.3383 311.0831 -304.9919 -293.9213 350482.6217 9.5190 9.2169 PRESSURE: 43473500 -645.146 -64.5335 307.371 -64.5335 -101.421 99.1621 307.371 99.1621 -181.511 GPRESSURE: 43473500 -625.127 -21.984 389.79 -74.656 -7.62248 68.7212 212.057 102.836 -202.391 PRESSAVG: 43473500 44.1384 -7.64674 1.98052 -7.64674 1.42139 -32.0307 1.98052 -32.0307 -8.36652 GPRESSAVG: 43473500 44.9684 -5.74746 0.679017 -9.75745 1.87947 -33.5627 0.799438 -32.384 -6.99282 TIMING: 43473500 CPU: 44389.4, 0.0092093/step Wall: 44389.4, 0.0092093/step, 16.6957 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43473500 1947.9522 10321.7574 6974.7121 89.7385 -80984.2288 236.2822 0.0000 0.0000 24440.4923 -36973.2941 310.5930 -61413.7864 -36786.6751 310.7162 -309.3594 -278.3802 349816.0042 12.3977 13.2850 PRESSURE: 43474000 114.586 133.92 -177.475 133.92 -91.4568 -379.23 -177.475 -379.23 193.237 GPRESSURE: 43474000 217.793 55.5725 -40.6391 136.736 -83.8461 -345.802 -38.1275 -441.295 107.257 PRESSAVG: 43474000 74.0691 -26.1802 -17.7974 -26.1802 -66.1042 -29.1607 -17.7974 -29.1607 46.1417 GPRESSAVG: 43474000 75.1364 -28.1877 -17.5297 -26.2791 -66.915 -28.2975 -16.3742 -29.1354 46.8012 TIMING: 43474000 CPU: 44394, 0.00922855/step Wall: 44394, 0.00922855/step, 16.7293 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43474000 1929.3359 10410.2849 6947.3525 92.5111 -81460.3892 613.0820 0.0000 0.0000 24507.1556 -36960.6673 311.4401 -61467.8229 -36779.9561 311.4405 72.1219 80.4012 350518.0983 18.0355 18.3409 PRESSURE: 43474500 -324.619 287.596 -226.808 287.596 95.2808 24.176 -226.808 24.176 -621.11 GPRESSURE: 43474500 -146.275 388.95 -120.844 148.52 -25.1383 131.681 -127.001 17.2005 -563.752 PRESSAVG: 43474500 20.9772 -33.2486 -33.8312 -33.2486 0.717167 27.9037 -33.8312 27.9037 -0.357578 GPRESSAVG: 43474500 20.6386 -34.4216 -34.0067 -33.1412 1.54957 29.2646 -35.265 29.2529 -0.856157 TIMING: 43474500 CPU: 44398.6, 0.00920738/step Wall: 44398.6, 0.00920739/step, 16.6897 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43474500 1912.2164 10414.2946 6931.5862 87.1009 -81521.2238 615.7887 0.0000 0.0000 24316.4647 -37243.7724 309.0168 -61560.2370 -37073.9808 309.6745 -283.4826 -245.0553 350189.9305 7.1123 7.1107 LDB: ============= START OF LOAD BALANCING ============== 44401.1 LDB: ============== END OF LOAD BALANCING =============== 44401.1 LDB: =============== DONE WITH MIGRATION ================ 44401.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44401.5 LDB: Largest compute 454 load 0.045268 is 13.8% of average load 0.328779 LDB: Average compute 0.011216 is 3.4% of average load 0.328779 LDB: TIME 44401.5 LOAD: AVG 0.328779 MAX 0.359266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44401.5 LOAD: AVG 0.328779 MAX 0.359266 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44401.5 LOAD: AVG 0.328779 MAX 0.346549 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44401.5 LDB: =============== DONE WITH MIGRATION ================ 44401.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43475000 39.9198 -285.963 56.7811 -285.963 -211.022 -388.062 56.7811 -388.062 200.039 GPRESSURE: 43475000 175.068 -192.916 -5.56958 -160.504 -239.373 -465.521 135.066 -282.381 152.205 PRESSAVG: 43475000 33.5866 42.0665 -2.02333 42.0665 -36.6465 -35.4952 -2.02333 -35.4952 -5.53495 GPRESSAVG: 43475000 35.2803 42.3514 -1.78984 41.4697 -37.5556 -35.9838 -3.83312 -33.8915 -5.89455 TIMING: 43475000 CPU: 44403.2, 0.00920872/step Wall: 44403.2, 0.00920872/step, 16.6908 hours remaining, 3901.652344 MB of memory 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 1896.0389 10505.9115 6975.9172 83.1871 -81772.4277 624.1114 0.0000 0.0000 24422.1247 -37265.1369 310.3595 -61687.2616 -37095.2479 309.8887 9.6456 29.2995 349538.7367 -2.8650 -2.7233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43475000 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: 43475500 13.2767 39.6702 -135.043 39.6702 227.554 -90.073 -135.043 -90.073 -251.758 GPRESSURE: 43475500 159.657 90.4278 -29.0305 -103.475 139.437 -0.771742 -274.701 -85.5559 -177.906 PRESSAVG: 43475500 49.1947 45.6716 59.0114 45.6716 -17.9159 -13.2465 59.0114 -13.2465 -18.853 GPRESSAVG: 43475500 48.639 46.8912 59.0384 46.9335 -15.6818 -13.2113 59.0392 -13.7535 -16.5082 TIMING: 43475500 CPU: 44407.9, 0.00924744/step Wall: 44407.9, 0.00924744/step, 16.7597 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43475500 1934.5641 10376.4026 6944.7761 88.1260 -81739.5310 784.0314 0.0000 0.0000 24551.3270 -37060.3037 312.0015 -61611.6308 -36873.7751 310.5615 -3.6424 40.3961 350603.3412 4.1419 5.4830 PRESSURE: 43476000 -550.551 -142.211 -151.451 -142.211 159.466 -4.5142 -151.451 -4.5142 -3.01145 GPRESSURE: 43476000 -488.9 -114.026 -77.9906 -115.061 170.576 -32.8623 -23.462 47.0933 32.345 PRESSAVG: 43476000 49.5575 -1.90982 -4.14684 -1.90982 -29.618 -9.70776 -4.14684 -9.70776 16.5392 GPRESSAVG: 43476000 49.4555 -4.71335 -3.20478 -0.631049 -31.4022 -9.85107 -4.42274 -10.5504 17.9135 TIMING: 43476000 CPU: 44412.5, 0.00922714/step Wall: 44412.5, 0.00922714/step, 16.7216 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43476000 1910.8859 10465.7251 6959.5186 90.8621 -81699.3819 726.9311 0.0000 0.0000 24512.3110 -37033.1481 311.5056 -61545.4591 -36849.9523 312.1176 -131.3655 -95.3263 349249.8555 12.1595 11.9889 LDB: ============= START OF LOAD BALANCING ============== 44415.9 LDB: ============== END OF LOAD BALANCING =============== 44415.9 LDB: =============== DONE WITH MIGRATION ================ 44415.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44416.2 LDB: Largest compute 1404 load 0.044427 is 13.5% of average load 0.328585 LDB: Average compute 0.011245 is 3.4% of average load 0.328585 LDB: TIME 44416.2 LOAD: AVG 0.328585 MAX 0.360647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44416.2 LOAD: AVG 0.328585 MAX 0.360647 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44416.2 LOAD: AVG 0.328585 MAX 0.346127 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44416.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44416.3 PRESSURE: 43476500 103.306 4.77385 74.7348 4.77385 150.949 -71.4753 74.7348 -71.4753 -272.037 GPRESSURE: 43476500 232.055 58.963 24.281 113.802 58.0156 -140.943 59.4382 51.7088 -254.922 PRESSAVG: 43476500 5.85971 20.8955 -32.1823 20.8955 -25.7862 -18.6268 -32.1823 -18.6268 23.4243 GPRESSAVG: 43476500 5.89166 22.8114 -32.6353 19.9495 -27.107 -20.7897 -31.5574 -18.6972 21.4384 TIMING: 43476500 CPU: 44417.1, 0.00924085/step Wall: 44417.1, 0.00924085/step, 16.7452 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43476500 1894.0904 10435.8677 6929.9042 103.8941 -81706.2404 634.3051 0.0000 0.0000 24395.0249 -37313.1540 310.0152 -61708.1788 -37143.7626 310.3176 -5.9271 11.7162 348570.9693 1.1659 0.0744 PRESSURE: 43477000 -524.562 -70.2504 117.455 -70.2504 -554.652 -38.9145 117.455 -38.9145 -160.357 GPRESSURE: 43477000 -596.99 106.526 128.443 -126.776 -515.78 -97.0072 99.6388 -202.14 -93.8744 PRESSAVG: 43477000 99.8248 -38.7151 -34.0546 -38.7151 -35.3294 -112 -34.0546 -112 24.0068 GPRESSAVG: 43477000 98.1405 -36.9787 -32.1112 -42.0299 -35.3246 -109.63 -34.0806 -112.464 24.1587 TIMING: 43477000 CPU: 44421.8, 0.00930594/step Wall: 44421.8, 0.00930594/step, 16.8618 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43477000 1936.3392 10430.4437 6898.9368 93.0903 -81509.2787 567.5719 0.0000 0.0000 24179.6862 -37403.2105 307.2786 -61582.8967 -37219.8747 310.5595 -413.1900 -402.2146 350446.1280 29.5007 28.9915 PRESSURE: 43477500 831.283 -6.47606 -315.032 -6.47606 247.527 199.677 -315.032 199.677 36.6126 GPRESSURE: 43477500 658.495 -156.223 -217.965 -193.279 482.699 267.384 -295.228 165.708 59.8702 PRESSAVG: 43477500 31.8046 -72.0469 -9.07655 -72.0469 -69.9756 24.8359 -9.07655 24.8359 1.2898 GPRESSAVG: 43477500 31.5041 -72.8812 -10.8099 -71.0321 -67.5378 25.2917 -6.97398 24.8925 1.72927 TIMING: 43477500 CPU: 44426.4, 0.00925017/step Wall: 44426.4, 0.00925017/step, 16.7595 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43477500 1906.9170 10385.0105 6914.8685 95.6126 -81577.3415 680.8560 0.0000 0.0000 24773.9730 -36820.1039 314.8309 -61594.0769 -36637.7108 310.5530 371.8075 400.3548 350387.2257 -12.2937 -11.4348 LDB: ============= START OF LOAD BALANCING ============== 44430.7 LDB: ============== END OF LOAD BALANCING =============== 44430.7 LDB: =============== DONE WITH MIGRATION ================ 44430.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44431.1 LDB: Largest compute 3083 load 0.044110 is 13.5% of average load 0.327709 LDB: Average compute 0.011205 is 3.4% of average load 0.327709 LDB: TIME 44431.1 LOAD: AVG 0.327709 MAX 0.350145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44431.1 LOAD: AVG 0.327709 MAX 0.350145 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44431.1 LOAD: AVG 0.327709 MAX 0.345392 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44431.1 LDB: =============== DONE WITH MIGRATION ================ 44431.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43478000 -51.3988 -15.4436 163.305 -15.4436 385.224 65.1324 163.305 65.1324 566.705 GPRESSURE: 43478000 -51.0459 -77.5236 165.476 -40.3712 384.807 22.3957 118.649 373.2 662.426 PRESSAVG: 43478000 -0.208009 -15.5951 -24.7424 -15.5951 60.6595 56.9163 -24.7424 56.9163 -19.3578 GPRESSAVG: 43478000 0.560458 -14.8438 -25.6249 -15.8127 60.9103 54.2771 -24.7066 57.7522 -20.0395 TIMING: 43478000 CPU: 44431, 0.0092835/step Wall: 44431, 0.0092835/step, 16.8186 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43478000 1923.5638 10589.7106 6946.7343 82.8747 -81566.6876 751.6962 0.0000 0.0000 24224.6692 -37047.4388 307.8502 -61272.1080 -36876.2402 311.4121 300.1766 332.0622 350280.7762 13.6979 13.8104 PRESSURE: 43478500 220.162 24.2275 107.359 24.2275 -448.146 119.013 107.359 119.013 -621.388 GPRESSURE: 43478500 395.652 52.9444 129.51 132.638 -413.545 69.867 -39.5617 111.581 -701.978 PRESSAVG: 43478500 -20.0012 -57.1438 2.62705 -57.1438 -38.7996 -7.62988 2.62705 -7.62988 -18.5309 GPRESSAVG: 43478500 -18.2905 -56.12 1.16383 -56.7562 -36.4575 -5.60016 4.08954 -7.68118 -19.3698 TIMING: 43478500 CPU: 44435.7, 0.00926887/step Wall: 44435.7, 0.00926887/step, 16.7908 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43478500 1932.6425 10566.4140 6946.6356 87.7964 -81588.0162 577.7926 0.0000 0.0000 24310.0503 -37166.6848 308.9353 -61476.7351 -36985.7239 310.8517 -283.1242 -239.9569 350124.7381 -25.7772 -24.7059 PRESSURE: 43479000 -332.714 -282.412 -104.867 -282.412 -140.621 396.308 -104.867 396.308 258.075 GPRESSURE: 43479000 -221.748 -253.784 -222.196 -191.548 -123.491 301.372 -211.505 225.417 208.791 PRESSAVG: 43479000 3.16831 -74.0945 -0.951496 -74.0945 -13.8134 29.1965 -0.951496 29.1965 -37.5054 GPRESSAVG: 43479000 3.51932 -75.4522 -2.6657 -73.5876 -11.704 27.6455 -2.34232 28.3935 -37.2645 TIMING: 43479000 CPU: 44440.3, 0.0092765/step Wall: 44440.3, 0.0092765/step, 16.8033 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43479000 1887.8186 10467.6552 6925.0568 100.5556 -81667.7167 770.6809 0.0000 0.0000 24415.3485 -37100.6011 310.2734 -61515.9496 -36926.1151 310.3770 -71.7535 -45.4826 351166.9089 -16.0502 -15.1497 LDB: ============= START OF LOAD BALANCING ============== 44445.5 LDB: ============== END OF LOAD BALANCING =============== 44445.5 LDB: =============== DONE WITH MIGRATION ================ 44445.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44445.9 LDB: Largest compute 3084 load 0.042814 is 13.1% of average load 0.327879 LDB: Average compute 0.011200 is 3.4% of average load 0.327879 LDB: TIME 44445.9 LOAD: AVG 0.327879 MAX 0.35123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44445.9 LOAD: AVG 0.327879 MAX 0.35123 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44445.9 LOAD: AVG 0.327879 MAX 0.345549 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44445.9 LDB: =============== DONE WITH MIGRATION ================ 44445.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43479500 220.387 113.081 18.3895 113.081 438.853 261.98 18.3895 261.98 277.954 GPRESSURE: 43479500 405.282 105.938 3.74896 34.3848 236.012 144.787 25.8009 380.536 410.512 PRESSAVG: 43479500 -59.7877 35.152 16.7448 35.152 93.7683 -28.0111 16.7448 -28.0111 2.46331 GPRESSAVG: 43479500 -61.9949 33.2752 16.8147 35.4418 91.963 -28.9977 17.9194 -26.9548 0.949072 TIMING: 43479500 CPU: 44444.9, 0.00925586/step Wall: 44444.9, 0.00925586/step, 16.7647 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43479500 1843.6300 10381.2010 6955.4276 82.7498 -81817.4442 934.9082 0.0000 0.0000 24375.3271 -37244.2005 309.7648 -61619.5276 -37062.2627 310.3087 312.3978 350.6021 351282.4674 12.1480 10.3057 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 -544.944 -347.721 -302.972 -347.721 -213.244 117.838 -302.972 117.838 -151.04 GPRESSURE: 43480000 -528.24 -259.987 -282.089 -377.89 -158.389 31.4894 -338.793 192.295 -176.01 PRESSAVG: 43480000 -72.6278 -15.5226 35.1968 -15.5226 80.1768 30.0542 35.1968 30.0542 -0.696188 GPRESSAVG: 43480000 -71.4028 -15.7802 32.9982 -15.9635 81.4091 30.9001 37.0052 31.5717 -1.39887 TIMING: 43480000 CPU: 44449.6, 0.00931896/step Wall: 44449.6, 0.00931896/step, 16.8777 hours remaining, 3901.652344 MB of memory 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 1931.2751 10428.7163 6907.3293 79.6378 -81592.5001 670.0286 0.0000 0.0000 24255.9103 -37319.6026 308.2473 -61575.5130 -37130.8100 309.8320 -303.0761 -287.5465 350956.1215 2.2843 2.8692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43480000 PRESSURE: 43480500 614.2 -121.144 294.838 -121.144 -96.2633 -6.171 294.838 -6.171 59.0485 GPRESSURE: 43480500 477.922 -173.264 295.123 -51.1221 -11.6335 -24.373 322.172 -29.1614 119.843 PRESSAVG: 43480500 -18.7391 15.1656 -3.84142 15.1656 10.7863 -33.0198 -3.84142 -33.0198 10.0559 GPRESSAVG: 43480500 -19.3956 15.2717 -3.71008 15.2441 10.5767 -32.2139 -3.33345 -32.6993 10.1582 TIMING: 43480500 CPU: 44454.2, 0.00926808/step Wall: 44454.2, 0.00926808/step, 16.7842 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43480500 1868.5504 10268.3749 6967.2194 93.8568 -81561.4339 569.6223 0.0000 0.0000 24450.8318 -37342.9782 310.7244 -61793.8100 -37164.3794 309.6387 192.3283 195.3770 350123.0940 0.7010 0.4465 LDB: ============= START OF LOAD BALANCING ============== 44460.4 LDB: ============== END OF LOAD BALANCING =============== 44460.4 LDB: =============== DONE WITH MIGRATION ================ 44460.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44460.8 LDB: Largest compute 3084 load 0.045591 is 13.9% of average load 0.327241 LDB: Average compute 0.011208 is 3.4% of average load 0.327241 LDB: TIME 44460.8 LOAD: AVG 0.327241 MAX 0.359475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44460.8 LOAD: AVG 0.327241 MAX 0.359475 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44460.8 LOAD: AVG 0.327241 MAX 0.344946 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44460.8 LDB: =============== DONE WITH MIGRATION ================ 44460.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43481000 -259.564 82.2554 -42.2889 82.2554 -88.9879 -304.262 -42.2889 -304.262 -465.951 GPRESSURE: 43481000 -345.553 139.39 -9.91643 -17.8775 55.0839 -377.815 -24.1075 -230.341 -466.175 PRESSAVG: 43481000 -59.0628 -42.115 -1.25898 -42.115 15.7746 39.758 -1.25898 39.758 12.4006 GPRESSAVG: 43481000 -58.8715 -41.0336 0.19853 -40.5103 14.1082 39.4186 -2.913 38.4758 10.0112 TIMING: 43481000 CPU: 44458.9, 0.00929583/step Wall: 44458.9, 0.00929583/step, 16.8332 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43481000 1940.8440 10417.2007 6954.1669 96.1602 -81457.0585 614.3979 0.0000 0.0000 24277.4069 -37156.8819 308.5204 -61434.2889 -36992.9358 308.5460 -271.5009 -252.2144 351701.8129 -10.2959 -11.5840 PRESSURE: 43481500 177.661 -229.891 -342.553 -229.891 -155.361 -54.7835 -342.553 -54.7835 423.709 GPRESSURE: 43481500 164.61 -118.267 -182.463 -194.343 -83.7085 6.11199 -132.645 39.9062 401.235 PRESSAVG: 43481500 1.45103 -77.5757 -31.5216 -77.5757 -15.544 62.9381 -31.5216 62.9381 14.8978 GPRESSAVG: 43481500 2.80686 -77.256 -31.291 -77.7745 -16.4873 65.6806 -29.9323 63.4086 15.0927 TIMING: 43481500 CPU: 44463.5, 0.0092509/step Wall: 44463.5, 0.0092509/step, 16.7506 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43481500 1907.6507 10324.2917 6941.5714 79.9193 -81985.1418 958.5789 0.0000 0.0000 24318.0665 -37455.0632 309.0372 -61773.1297 -37282.5264 309.6124 148.6694 160.7123 349682.6237 0.2683 0.4708 PRESSURE: 43482000 -347.609 208.28 -91.9774 208.28 -415.018 -54.6329 -91.9774 -54.6329 345.617 GPRESSURE: 43482000 -313.12 177.504 -29.2927 184.205 -168.989 -42.1995 -191.5 56.8288 198.437 PRESSAVG: 43482000 9.06456 -116.16 20.3279 -116.16 -23.8952 36.9099 20.3279 36.9099 1.58467 GPRESSAVG: 43482000 7.51857 -116.553 19.713 -117.399 -22.362 36.205 18.1652 37.2134 1.16556 TIMING: 43482000 CPU: 44468.1, 0.0092449/step Wall: 44468.1, 0.0092449/step, 16.7384 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43482000 1891.5735 10350.3412 6963.4026 97.2652 -81689.1759 808.4551 0.0000 0.0000 24383.2807 -37194.8576 309.8659 -61578.1383 -37021.3313 309.1673 -139.0032 -94.5575 351323.6030 -4.4153 -4.5593 PRESSURE: 43482500 336.113 270.75 -118.233 270.75 275.353 -19.0551 -118.233 -19.0551 683.102 GPRESSURE: 43482500 386.797 -46.366 -178.617 215.756 300.185 55.0103 -115.758 -42.6159 608.309 PRESSAVG: 43482500 -48.4205 -57.5215 32.3299 -57.5215 61.7532 -47.3207 32.3299 -47.3207 -3.62763 GPRESSAVG: 43482500 -46.0704 -58.7681 33.6265 -57.2223 61.2991 -47.9725 33.4887 -49.551 -5.51183 TIMING: 43482500 CPU: 44472.7, 0.00923999/step Wall: 44472.7, 0.00923999/step, 16.7282 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43482500 1915.7471 10501.6096 6979.9917 88.1065 -81352.1886 541.5997 0.0000 0.0000 24293.8420 -37031.2920 308.7293 -61325.1340 -36863.0963 309.0706 431.5224 431.7637 350952.7305 3.2350 3.2390 LDB: ============= START OF LOAD BALANCING ============== 44475.2 LDB: ============== END OF LOAD BALANCING =============== 44475.2 LDB: =============== DONE WITH MIGRATION ================ 44475.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44475.6 LDB: Largest compute 3084 load 0.045947 is 14.0% of average load 0.328021 LDB: Average compute 0.011239 is 3.4% of average load 0.328021 LDB: TIME 44475.6 LOAD: AVG 0.328021 MAX 0.353222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44475.6 LOAD: AVG 0.328021 MAX 0.353222 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44475.6 LOAD: AVG 0.328021 MAX 0.345721 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44475.6 LDB: =============== DONE WITH MIGRATION ================ 44475.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43483000 865.401 -143.498 -15.7563 -143.498 522.684 87.4656 -15.7563 87.4656 402.413 GPRESSURE: 43483000 826.86 -283.711 -28.3622 -74.0342 514.713 -6.45946 168.371 77.57 505.381 PRESSAVG: 43483000 -58.2338 -34.0039 -10.4325 -34.0039 -0.838487 -27.9366 -10.4325 -27.9366 -19.4845 GPRESSAVG: 43483000 -59.0508 -35.0995 -9.93273 -32.203 -0.743731 -25.8266 -9.84146 -27.9849 -18.1351 TIMING: 43483000 CPU: 44477.4, 0.00928181/step Wall: 44477.4, 0.00928181/step, 16.8027 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43483000 1877.1993 10416.6618 6940.3351 98.5449 -81745.9537 777.2903 0.0000 0.0000 24537.2306 -37098.6917 311.8223 -61635.9223 -36922.2086 310.0379 596.8327 615.6510 351008.5415 -26.1856 -25.9766 PRESSURE: 43483500 298.233 102.306 245.456 102.306 373.168 -128.596 245.456 -128.596 494.192 GPRESSURE: 43483500 328.295 -123.438 34.1212 -82.1105 471.926 -35.0582 117.397 -366.716 465.619 PRESSAVG: 43483500 -28.9315 -38.6981 23.2547 -38.6981 23.4789 -64.3408 23.2547 -64.3408 6.88101 GPRESSAVG: 43483500 -29.5259 -37.9113 22.061 -39.0615 24.5476 -62.9496 21.5628 -65.0745 6.81592 TIMING: 43483500 CPU: 44482, 0.00920046/step Wall: 44482, 0.00920046/step, 16.6541 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43483500 1942.5017 10385.2430 6903.3239 91.2681 -81752.8451 843.8699 0.0000 0.0000 24256.9271 -37329.7115 308.2602 -61586.6385 -37146.5054 309.5138 388.5309 421.9467 351353.4343 0.4761 0.6125 PRESSURE: 43484000 -386.414 261.375 62.4155 261.375 -235.249 -353.222 62.4155 -353.222 405.579 GPRESSURE: 43484000 -272.432 210.573 113.258 187.663 -187.669 -258.427 27.8895 -340.569 301.171 PRESSAVG: 43484000 13.6581 -51.3663 21.1405 -51.3663 46.3286 -50.3201 21.1405 -50.3201 -17.7825 GPRESSAVG: 43484000 12.3569 -51.471 21.9716 -49.9765 46.4457 -48.113 21.3992 -49.4012 -17.547 TIMING: 43484000 CPU: 44486.6, 0.0092188/step Wall: 44486.6, 0.0092188/step, 16.686 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43484000 1973.2212 10437.2908 6887.5635 82.3960 -81313.1496 539.1970 0.0000 0.0000 24492.5362 -36900.9449 311.2543 -61393.4811 -36720.9739 309.3583 -72.0279 -52.9765 350378.1679 14.0681 13.7519 LDB: ============= START OF LOAD BALANCING ============== 44490 LDB: ============== END OF LOAD BALANCING =============== 44490 LDB: =============== DONE WITH MIGRATION ================ 44490 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44490.3 LDB: Largest compute 3083 load 0.043226 is 13.2% of average load 0.327953 LDB: Average compute 0.011206 is 3.4% of average load 0.327953 LDB: TIME 44490.3 LOAD: AVG 0.327953 MAX 0.349643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44490.3 LOAD: AVG 0.327953 MAX 0.349643 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44490.3 LOAD: AVG 0.327953 MAX 0.345688 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44490.3 LDB: =============== DONE WITH MIGRATION ================ 44490.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43484500 -425.089 -145.222 -145.839 -145.222 -241.662 -89.6814 -145.839 -89.6814 -419.773 GPRESSURE: 43484500 -423.628 -40.5981 -107.709 -198.801 -215.592 -117.721 -70.0297 68.7479 -404.024 PRESSAVG: 43484500 9.49342 -11.683 59.7337 -11.683 41.6513 -36.7533 59.7337 -36.7533 15.8702 GPRESSAVG: 43484500 9.93836 -11.8587 60.6994 -12.9355 42.3011 -37.98 61.1647 -37.3102 15.9504 TIMING: 43484500 CPU: 44491.2, 0.00927642/step Wall: 44491.2, 0.00927642/step, 16.789 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43484500 1937.9223 10355.0261 6943.7579 90.2723 -81616.2964 673.8209 0.0000 0.0000 24322.5772 -37292.9198 309.0945 -61615.4970 -37111.7143 310.2745 -362.1747 -347.7481 349779.1679 22.3383 22.7299 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 -280.523 -280.488 -40.3969 -280.488 -130.377 112.105 -40.3969 112.105 -626.167 GPRESSURE: 43485000 -134.779 -293.339 -82.2957 -246.316 -133.843 165.193 -57.1631 226.347 -703.437 PRESSAVG: 43485000 -28.785 -20.9017 17.36 -20.9017 41.8342 -25.6026 17.36 -25.6026 32.7431 GPRESSAVG: 43485000 -30.5163 -22.0535 16.769 -20.3437 43.484 -25.3794 17.3481 -23.5736 32.5139 TIMING: 43485000 CPU: 44495.9, 0.00929816/step Wall: 44495.9, 0.00929816/step, 16.8271 hours remaining, 3901.652344 MB of memory 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 1878.3914 10456.6036 6959.6377 92.0897 -81244.9106 523.8699 0.0000 0.0000 24229.5209 -37104.7973 307.9119 -61334.3182 -36926.2613 309.4123 -345.6892 -324.0197 349869.7547 15.2641 15.1605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43485000 PRESSURE: 43485500 12.1159 80.2256 -306.325 80.2256 -211.62 -75.228 -306.325 -75.228 -571.217 GPRESSURE: 43485500 -66.9018 112.1 -175.172 -62.956 -80.4661 107.418 -338.543 -79.3009 -529.632 PRESSAVG: 43485500 -13.2089 9.79265 -61.0259 9.79265 29.3844 -9.04831 -61.0259 -9.04831 -32.7984 GPRESSAVG: 43485500 -14.7308 10.6616 -61.2049 9.28533 28.2571 -9.01419 -63.2978 -10.107 -32.1513 TIMING: 43485500 CPU: 44500.5, 0.0092515/step Wall: 44500.5, 0.0092515/step, 16.7414 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43485500 1911.7182 10453.8182 6901.1814 80.5925 -81477.2344 599.9132 0.0000 0.0000 24399.4063 -37130.6046 310.0708 -61530.0108 -36951.7688 310.3375 -256.9070 -225.6668 350303.9996 -5.5410 -6.2083 LDB: ============= START OF LOAD BALANCING ============== 44504.8 LDB: ============== END OF LOAD BALANCING =============== 44504.8 LDB: =============== DONE WITH MIGRATION ================ 44504.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44505.2 LDB: Largest compute 454 load 0.044161 is 13.5% of average load 0.328325 LDB: Average compute 0.011214 is 3.4% of average load 0.328325 LDB: TIME 44505.2 LOAD: AVG 0.328325 MAX 0.352823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44505.2 LOAD: AVG 0.328325 MAX 0.352823 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44505.2 LOAD: AVG 0.328325 MAX 0.345425 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44505.2 LDB: =============== DONE WITH MIGRATION ================ 44505.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43486000 125.403 5.37091 -297.46 5.37091 403.599 283.149 -297.46 283.149 957.709 GPRESSURE: 43486000 312.69 17.4553 -362.415 -74.5275 479.773 265.045 -490.342 242.712 772.103 PRESSAVG: 43486000 7.25327 -11.6744 -41.23 -11.6744 17.2042 19.6572 -41.23 19.6572 13.9539 GPRESSAVG: 43486000 9.81322 -11.8702 -40.4846 -9.82468 16.4935 20.5432 -40.0152 19.9762 12.9036 TIMING: 43486000 CPU: 44505.1, 0.00923443/step Wall: 44505.1, 0.00923442/step, 16.7092 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43486000 1872.8443 10468.6045 6921.0136 88.0800 -81311.0458 644.8876 0.0000 0.0000 24426.4914 -36889.1245 310.4150 -61315.6158 -36709.8401 310.7413 495.5700 521.5220 350694.2098 12.8038 13.0701 PRESSURE: 43486500 246.634 -36.9062 384.17 -36.9062 289.36 208.518 384.17 208.518 349.098 GPRESSURE: 43486500 293.537 -31.9632 339.954 -9.44093 385.012 236.075 318.014 52.5707 249.971 PRESSAVG: 43486500 -8.9897 10.6362 -47.1247 10.6362 38.161 8.89179 -47.1247 8.89179 21.2136 GPRESSAVG: 43486500 -9.61091 8.87809 -47.0473 10.7623 37.726 8.85895 -47.6989 8.68727 22.4744 TIMING: 43486500 CPU: 44509.7, 0.00919924/step Wall: 44509.7, 0.00919925/step, 16.6442 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43486500 1863.7561 10573.4778 6956.0793 92.3531 -81484.1909 661.0583 0.0000 0.0000 24387.1633 -36950.3031 309.9152 -61337.4664 -36769.7819 310.4374 295.0306 309.5066 351591.5172 16.7950 16.8632 PRESSURE: 43487000 232.299 -325.55 -132.626 -325.55 68.276 -9.76822 -132.626 -9.76822 -65.2314 GPRESSURE: 43487000 211.816 -202.036 -55.4112 -265.791 129.265 -44.925 -126.384 -69.0845 -86.5908 PRESSAVG: 43487000 -1.54997 20.307 -22.7468 20.307 -29.4632 80.7506 -22.7468 80.7506 -13.7828 GPRESSAVG: 43487000 -0.677681 21.7476 -23.4891 21.0275 -30.3431 82.4021 -24.0885 78.4688 -12.6938 TIMING: 43487000 CPU: 44514.3, 0.00918313/step Wall: 44514.3, 0.00918312/step, 16.6138 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43487000 1880.9315 10535.6210 6928.7047 96.1266 -81692.4478 693.8142 0.0000 0.0000 24488.6856 -37068.5641 311.2054 -61557.2498 -36896.5546 310.8310 78.4479 84.8303 350659.0704 -14.9320 -14.5715 LDB: ============= START OF LOAD BALANCING ============== 44519.5 LDB: ============== END OF LOAD BALANCING =============== 44519.5 LDB: =============== DONE WITH MIGRATION ================ 44519.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44519.9 LDB: Largest compute 3084 load 0.044318 is 13.4% of average load 0.329790 LDB: Average compute 0.011216 is 3.4% of average load 0.329790 LDB: TIME 44519.9 LOAD: AVG 0.32979 MAX 0.356064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44519.9 LOAD: AVG 0.32979 MAX 0.356064 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44519.9 LOAD: AVG 0.32979 MAX 0.347702 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44519.9 LDB: =============== DONE WITH MIGRATION ================ 44519.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43487500 48.5058 -446.13 -218.656 -446.13 112.766 370.017 -218.656 370.017 677.366 GPRESSURE: 43487500 10.0682 -366.606 -201.685 -256.266 181.635 504.258 -216.462 246.774 659.385 PRESSAVG: 43487500 45.4915 -16.4752 2.98122 -16.4752 -20.1467 46.5787 2.98122 46.5787 17.204 GPRESSAVG: 43487500 44.2322 -14.2644 2.37538 -14.1261 -18.8099 44.988 4.19315 46.7898 15.388 TIMING: 43487500 CPU: 44518.9, 0.00921532/step Wall: 44518.9, 0.00921532/step, 16.6708 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43487500 1915.1025 10390.7038 6898.4466 83.0210 -81473.6531 838.2933 0.0000 0.0000 24495.4654 -36852.6204 311.2916 -61348.0858 -36670.9173 311.3145 279.5458 283.6961 351284.0772 14.1830 13.6034 PRESSURE: 43488000 -383.117 -128.393 459.507 -128.393 -44.7836 65.2197 459.507 65.2197 517.596 GPRESSURE: 43488000 -297.34 -192.117 473.31 -88.4253 -0.115927 -130.142 354.731 -12.9133 356.835 PRESSAVG: 43488000 87.952 -52.0198 -3.46544 -52.0198 -69.7316 41.3065 -3.46544 41.3065 -11.9559 GPRESSAVG: 43488000 86.7329 -51.038 -3.75359 -52.7374 -69.8152 40.9268 -6.23292 41.0979 -11.5964 TIMING: 43488000 CPU: 44523.5, 0.00920033/step Wall: 44523.5, 0.00920033/step, 16.6424 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43488000 2002.3040 10412.1619 6883.2551 82.8967 -81294.4443 654.4128 0.0000 0.0000 24376.0651 -36883.3486 309.7742 -61259.4137 -36702.3803 310.9878 29.8985 19.7933 351083.6259 2.0882 1.7738 PRESSURE: 43488500 -192.001 -111.174 329.834 -111.174 -26.1346 104.67 329.834 104.67 -81.1126 GPRESSURE: 43488500 -128.489 -51.84 241.553 -117.327 -62.8908 -36.6857 284.18 86.6943 -85.3481 PRESSAVG: 43488500 -40.4552 54.6729 24.2613 54.6729 -25.9499 31.1022 24.2613 31.1022 2.78717 GPRESSAVG: 43488500 -41.529 55.454 25.0226 55.2304 -25.9046 29.8676 23.6236 31.777 2.83414 TIMING: 43488500 CPU: 44528.1, 0.0091995/step Wall: 44528.1, 0.0091995/step, 16.6396 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43488500 1912.8444 10478.7755 6921.0612 85.0896 -81529.7704 649.6698 0.0000 0.0000 24405.0366 -37077.2932 310.1424 -61482.3298 -36898.4608 310.1095 -99.7493 -92.2425 351261.7900 -21.2060 -21.5332 LDB: ============= START OF LOAD BALANCING ============== 44534.3 LDB: ============== END OF LOAD BALANCING =============== 44534.3 LDB: =============== DONE WITH MIGRATION ================ 44534.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44534.6 LDB: Largest compute 3083 load 0.045139 is 13.8% of average load 0.327659 LDB: Average compute 0.011200 is 3.4% of average load 0.327659 LDB: TIME 44534.6 LOAD: AVG 0.327659 MAX 0.353187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44534.6 LOAD: AVG 0.327659 MAX 0.353187 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44534.6 LOAD: AVG 0.327659 MAX 0.344708 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44534.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44534.6 PRESSURE: 43489000 -562.912 -133.416 18.7493 -133.416 -709.97 -7.62944 18.7493 -7.62944 154.284 GPRESSURE: 43489000 -436.026 -165.818 37.9556 -152.242 -720.844 136.192 208.274 52.696 126.285 PRESSAVG: 43489000 12.7584 60.2781 -16.1541 60.2781 -73.7728 9.2458 -16.1541 9.2458 -32.4337 GPRESSAVG: 43489000 13.6839 57.2534 -16.3474 59.7759 -76.4498 11.58 -14.3649 9.06079 -32.7109 TIMING: 43489000 CPU: 44532.7, 0.00925706/step Wall: 44532.7, 0.00925706/step, 16.7424 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43489000 1922.8627 10451.2376 6846.7157 85.1549 -81630.2075 612.0274 0.0000 0.0000 24453.0782 -37259.1311 310.7529 -61712.2093 -37085.7008 310.2159 -372.8662 -343.5284 351648.2826 -31.1494 -31.8256 PRESSURE: 43489500 135.287 232.082 181.668 232.082 -207.212 178.562 181.668 178.562 157.13 GPRESSURE: 43489500 161.332 306.351 80.2998 256.031 -67.6887 167.492 37.9654 -125.466 28.691 PRESSAVG: 43489500 5.45081 7.97986 -36.4275 7.97986 27.6288 -37.0655 -36.4275 -37.0655 21.4793 GPRESSAVG: 43489500 3.7394 10.1781 -36.8261 8.67463 29.2887 -35.3468 -37.5599 -38.0675 22.1644 TIMING: 43489500 CPU: 44537.3, 0.00915985/step Wall: 44537.3, 0.00915985/step, 16.5653 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43489500 1878.5609 10405.1609 6851.3205 84.5802 -81670.1144 642.6261 0.0000 0.0000 24427.3235 -37380.5421 310.4256 -61807.8656 -37196.3157 309.2658 28.4015 40.7781 350812.2557 18.1863 18.3975 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 158.769 47.4323 -328.74 47.4323 -253.856 247.895 -328.74 247.895 16.6198 GPRESSURE: 43490000 144.509 68.0591 -351.119 10.6263 -267.243 258.736 -423.865 162.092 105.596 PRESSAVG: 43490000 53.8919 66.7772 -34.307 66.7772 25.9469 -40.0347 -34.307 -40.0347 -15.7524 GPRESSAVG: 43490000 53.5011 64.9906 -34.7693 66.3811 26.1371 -41.3345 -34.0319 -38.8622 -15.9558 TIMING: 43490000 CPU: 44541.9, 0.00925139/step Wall: 44541.9, 0.00925139/step, 16.7296 hours remaining, 3901.652344 MB of memory 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 1899.3708 10397.2037 6839.6791 90.2450 -81284.9057 565.1265 0.0000 0.0000 24403.8180 -37089.4626 310.1269 -61493.2806 -36904.0724 309.1147 -26.1559 -5.7127 351291.6236 21.3621 21.2275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43490000 PRESSURE: 43490500 -346.391 349.091 248.448 349.091 438.322 64.5133 248.448 64.5133 -342.629 GPRESSURE: 43490500 -245.068 263.039 284.265 350.02 359.943 78.543 159.174 29.6162 -328.314 PRESSAVG: 43490500 -38.1062 -26.7547 20.9448 -26.7547 31.848 43.2997 20.9448 43.2997 -11.2978 GPRESSAVG: 43490500 -36.6744 -26.9186 20.8096 -26.3323 32.1617 43.3893 18.9888 42.0273 -12.1629 TIMING: 43490500 CPU: 44546.6, 0.00934023/step Wall: 44546.6, 0.00934023/step, 16.889 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43490500 1924.1627 10224.6711 6894.0844 87.9617 -81193.8939 595.6862 0.0000 0.0000 24375.9343 -37091.3936 309.7725 -61467.3279 -36913.0721 309.9618 -83.5662 -71.1462 351783.9059 -5.8520 -5.5586 LDB: ============= START OF LOAD BALANCING ============== 44549.1 LDB: ============== END OF LOAD BALANCING =============== 44549.1 LDB: =============== DONE WITH MIGRATION ================ 44549.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44549.4 LDB: Largest compute 1316 load 0.043829 is 13.4% of average load 0.327268 LDB: Average compute 0.011166 is 3.4% of average load 0.327268 LDB: TIME 44549.4 LOAD: AVG 0.327268 MAX 0.353577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44549.5 LOAD: AVG 0.327268 MAX 0.353577 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44549.5 LOAD: AVG 0.327268 MAX 0.344732 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44549.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44549.5 PRESSURE: 43491000 -686.301 -111.716 -81.5362 -111.716 -0.614986 -13.5027 -81.5362 -13.5027 -371.502 GPRESSURE: 43491000 -415.533 -123.648 -180.722 -28.5128 -198.303 -99.8568 -13.6291 -136.722 -365.829 PRESSAVG: 43491000 -7.48937 27.9904 20.6978 27.9904 -4.98156 22.633 20.6978 22.633 -35.556 GPRESSAVG: 43491000 -6.72658 27.6698 21.9585 27.871 -6.69922 21.6909 20.2366 24.877 -36.4538 TIMING: 43491000 CPU: 44551.2, 0.00924243/step Wall: 44551.2, 0.00924244/step, 16.7108 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43491000 1902.9929 10556.0509 6880.6431 80.9942 -81109.8120 488.8833 0.0000 0.0000 24342.3967 -36857.8508 309.3463 -61200.2475 -36670.6090 310.8471 -352.8061 -326.5552 351209.0952 -16.0090 -16.6265 PRESSURE: 43491500 443.798 119.681 -178.414 119.681 567.883 203.996 -178.414 203.996 -226.184 GPRESSURE: 43491500 515.092 147.017 -317.353 120.35 580.568 67.4668 -132.321 218.777 -229.956 PRESSAVG: 43491500 10.7794 21.5053 -15.7709 21.5053 15.7355 -21.1333 -15.7709 -21.1333 -19.8167 GPRESSAVG: 43491500 10.6606 19.765 -17.3985 20.7196 16.2846 -20.9751 -15.0088 -21.3406 -20.3685 TIMING: 43491500 CPU: 44555.8, 0.00923505/step Wall: 44555.8, 0.00923505/step, 16.6962 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43491500 1941.4010 10442.7452 6913.4594 93.5830 -81471.6952 643.7477 0.0000 0.0000 24532.8856 -36903.8734 311.7671 -61436.7590 -36727.6043 310.6204 261.8324 288.5679 350634.8781 2.2327 2.1922 PRESSURE: 43492000 33.3664 41.5655 33.1444 41.5655 270.733 -83.986 33.1444 -83.986 -119.615 GPRESSURE: 43492000 18.6428 41.4569 -86.3999 -3.30837 278.91 -204.84 -30.2006 -94.3055 -36.6633 PRESSAVG: 43492000 -22.6154 -43.9647 26.4856 -43.9647 56.9871 32.9479 26.4856 32.9479 2.9504 GPRESSAVG: 43492000 -25.1078 -44.6891 27.6287 -44.5237 58.426 32.8602 25.1564 32.2221 3.36237 TIMING: 43492000 CPU: 44560.5, 0.00927874/step Wall: 44560.5, 0.00927874/step, 16.7739 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43492000 1886.3137 10526.0955 6900.3806 85.3191 -81299.0111 621.9526 0.0000 0.0000 24509.0715 -36769.8782 311.4645 -61278.9497 -36598.2490 311.7496 61.4948 86.9632 349642.1279 12.4407 12.2269 LDB: ============= START OF LOAD BALANCING ============== 44563.9 LDB: ============== END OF LOAD BALANCING =============== 44563.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44563.9 LDB: ============= START OF LOAD BALANCING ============== 44564.2 LDB: Largest compute 3083 load 0.040295 is 12.3% of average load 0.328773 LDB: Average compute 0.011257 is 3.4% of average load 0.328773 LDB: TIME 44564.2 LOAD: AVG 0.328773 MAX 0.350352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44564.3 LOAD: AVG 0.328773 MAX 0.350352 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44564.3 LOAD: AVG 0.328773 MAX 0.346523 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44564.3 LDB: =============== DONE WITH MIGRATION ================ 44564.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43492500 236.089 -168.387 131.645 -168.387 324.392 216.56 131.645 216.56 -435.568 GPRESSURE: 43492500 252.857 -146.269 -65.5246 -74.8352 351.757 187.172 -75.4084 138.897 -433.129 PRESSAVG: 43492500 10.7484 -52.4772 24.7128 -52.4772 -2.33811 38.0239 24.7128 38.0239 -1.06081 GPRESSAVG: 43492500 9.01633 -52.1498 21.6635 -54.2124 -4.70957 36.5189 23.2394 35.7614 0.493746 TIMING: 43492500 CPU: 44565.1, 0.0092791/step Wall: 44565.1, 0.0092791/step, 16.7733 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43492500 1877.1970 10464.5519 6896.2578 91.4076 -81398.6976 713.5915 0.0000 0.0000 24479.8204 -36875.8714 311.0927 -61355.6919 -36694.2176 310.9480 41.6376 57.1616 351285.0514 2.4498 1.6002 PRESSURE: 43493000 -558.143 232.892 14.1464 232.892 -344.637 -147.397 14.1464 -147.397 133.731 GPRESSURE: 43493000 -389.685 173.643 200.807 133.315 -505.859 -162.687 -89.3283 -230.623 214.69 PRESSAVG: 43493000 -12.7566 28.1522 22.2298 28.1522 -67.0775 46.4833 22.2298 46.4833 -24.1543 GPRESSAVG: 43493000 -13.8328 27.5363 23.4772 28.5779 -67.6516 49.3659 25.2785 44.6415 -23.8218 TIMING: 43493000 CPU: 44569.7, 0.00923913/step Wall: 44569.7, 0.00923913/step, 16.6997 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43493000 1903.8029 10468.7574 6848.4331 84.7497 -81454.8594 709.7412 0.0000 0.0000 24568.2793 -36871.0958 312.2169 -61439.3751 -36695.9333 311.2686 -256.3496 -226.9515 351705.6369 -34.6628 -35.1021 PRESSURE: 43493500 -243.198 271.269 -154.362 271.269 782.451 -276.327 -154.362 -276.327 -186.074 GPRESSURE: 43493500 -214.348 300.731 -243.926 285.014 709.973 -144.666 39.4524 -304.538 -103.799 PRESSAVG: 43493500 21.1318 18.5321 -40.3451 18.5321 27.0796 -16.3524 -40.3451 -16.3524 19.5437 GPRESSAVG: 43493500 18.2633 18.5602 -41.3714 17.0634 26.7309 -17.0201 -40.0064 -14.6918 19.3735 TIMING: 43493500 CPU: 44574.4, 0.00923068/step Wall: 44574.4, 0.00923068/step, 16.6832 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43493500 1959.4343 10457.2001 6907.2301 90.6831 -81632.5193 750.9145 0.0000 0.0000 24523.9950 -36943.0621 311.6541 -61467.0572 -36757.1753 311.0523 117.7262 130.6085 350182.7667 22.5850 21.4559 LDB: ============= START OF LOAD BALANCING ============== 44578.7 LDB: ============== END OF LOAD BALANCING =============== 44578.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44578.7 LDB: ============= START OF LOAD BALANCING ============== 44579 LDB: Largest compute 454 load 0.043300 is 13.2% of average load 0.329200 LDB: Average compute 0.011228 is 3.4% of average load 0.329200 LDB: TIME 44579 LOAD: AVG 0.3292 MAX 0.352744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44579 LOAD: AVG 0.3292 MAX 0.352744 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44579 LOAD: AVG 0.3292 MAX 0.346345 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44579 LDB: =============== DONE WITH MIGRATION ================ 44579 Info: useSync: 1 useProxySync: 0 PRESSURE: 43494000 69.3243 115.834 143.153 115.834 142.169 -17.7758 143.153 -17.7758 81.8921 GPRESSURE: 43494000 71.8313 -35.7025 173.564 34.7783 272.206 108.359 54.5675 -183.326 -32.6798 PRESSAVG: 43494000 -30.0571 0.0223971 3.76043 0.0223971 24.9901 42.9256 3.76043 42.9256 21.108 GPRESSAVG: 43494000 -30.0527 -0.018163 3.59576 -0.952022 25.7304 41.6964 3.19633 42.9491 21.1989 TIMING: 43494000 CPU: 44579, 0.00925349/step Wall: 44579, 0.00925349/step, 16.7231 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43494000 1889.3659 10505.7821 6876.4597 99.7297 -81808.2206 721.3400 0.0000 0.0000 24516.9688 -37198.5744 311.5648 -61715.5432 -37013.1202 310.7346 97.7953 103.7858 349490.7355 5.3470 5.6255 PRESSURE: 43494500 154.762 -169.327 115.458 -169.327 -184.914 393.014 115.458 393.014 -263.778 GPRESSURE: 43494500 49.8541 -200.507 210.411 -80.1176 -158.384 262.761 103.863 424.781 -90.9067 PRESSAVG: 43494500 -63.501 -4.42565 4.64849 -4.42565 -2.2384 -48.7021 4.64849 -48.7021 -9.36582 GPRESSAVG: 43494500 -63.9996 -4.91885 7.5643 -3.60099 -1.90606 -48.7318 4.19818 -49.0219 -9.85009 TIMING: 43494500 CPU: 44583.6, 0.00926472/step Wall: 44583.6, 0.00926472/step, 16.7421 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43494500 1892.6508 10525.4179 6883.4869 90.3174 -81563.0582 870.7541 0.0000 0.0000 24310.4750 -36989.9562 308.9407 -61300.4312 -36822.3889 310.3646 -97.9765 -66.4789 352006.8867 -25.0351 -25.2519 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 250.667 117.475 -263.418 117.475 -88.1149 -336.532 -263.418 -336.532 -222.589 GPRESSURE: 43495000 140.088 93.6137 -301.826 16.1993 34.3426 -225.541 -340.89 -294.663 -186.273 PRESSAVG: 43495000 -27.2489 -0.713143 -18.3732 -0.713143 4.58039 3.07997 -18.3732 3.07997 4.88103 GPRESSAVG: 43495000 -26.1552 -0.887646 -17.9708 -0.5392 2.16517 4.40931 -19.3398 3.44924 4.6978 TIMING: 43495000 CPU: 44588.3, 0.00926776/step Wall: 44588.3, 0.00926776/step, 16.7463 hours remaining, 3901.652344 MB of memory 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 1882.7818 10272.1473 6908.6773 82.1307 -81287.7417 632.0688 0.0000 0.0000 24476.8124 -37033.1234 311.0545 -61509.9358 -36844.4544 310.4577 -20.0122 -3.9475 351659.1447 -5.9292 -6.4308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43495000 LDB: ============= START OF LOAD BALANCING ============== 44593.5 LDB: ============== END OF LOAD BALANCING =============== 44593.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44593.5 LDB: ============= START OF LOAD BALANCING ============== 44593.9 LDB: Largest compute 3084 load 0.042366 is 12.9% of average load 0.328997 LDB: Average compute 0.011231 is 3.4% of average load 0.328997 LDB: TIME 44593.9 LOAD: AVG 0.328997 MAX 0.349059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44593.9 LOAD: AVG 0.328997 MAX 0.349059 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44593.9 LOAD: AVG 0.328997 MAX 0.346883 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44593.9 LDB: =============== DONE WITH MIGRATION ================ 44593.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43495500 -426.77 -315.117 467.52 -315.117 -128.818 288.17 467.52 288.17 -579.07 GPRESSURE: 43495500 -380.084 -306.782 267.643 -240.952 -150.767 348.582 417.092 197.191 -495.183 PRESSAVG: 43495500 -9.76515 23.481 -14.8626 23.481 -48.2589 -27.5396 -14.8626 -27.5396 8.19369 GPRESSAVG: 43495500 -11.0699 22.6706 -15.7283 26.0325 -49.307 -27.8898 -14.906 -28.902 9.0982 TIMING: 43495500 CPU: 44592.9, 0.00925511/step Wall: 44592.9, 0.00925511/step, 16.7222 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43495500 1934.3093 10314.9751 6860.7601 96.4373 -81449.5656 758.3984 0.0000 0.0000 24465.4826 -37019.2029 310.9105 -61484.6855 -36846.2995 309.9157 -378.2190 -342.0113 351709.1621 -16.6101 -17.0929 PRESSURE: 43496000 -198.324 51.0528 -104.824 51.0528 525.922 -120.386 -104.824 -120.386 188.738 GPRESSURE: 43496000 -183.335 -3.21489 -30.0478 -138.981 399.612 -123.575 -235.758 -307.742 410.975 PRESSAVG: 43496000 -45.2018 -12.3133 -39.1988 -12.3133 9.87602 -48.4647 -39.1988 -48.4647 -8.15442 GPRESSAVG: 43496000 -45.333 -12.6435 -40.017 -11.6486 10.3422 -50.3343 -39.6528 -47.6361 -8.4645 TIMING: 43496000 CPU: 44597.5, 0.00925083/step Wall: 44597.5, 0.00925083/step, 16.7132 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43496000 1923.6528 10474.0074 6935.5225 95.5954 -81585.3897 786.9537 0.0000 0.0000 24357.3422 -37012.3158 309.5363 -61369.6580 -36843.5721 310.5278 172.1119 209.0840 350015.9930 -14.4934 -14.4851 PRESSURE: 43496500 167.01 4.11603 -43.2667 4.11603 -427.404 3.03608 -43.2667 3.03608 -447.416 GPRESSURE: 43496500 131.221 -26.3076 -13.6268 -90.9739 -376.464 110.378 73.0848 177.346 -379.835 PRESSAVG: 43496500 3.91881 42.7895 4.07195 42.7895 -26.0089 3.36372 4.07195 3.36372 1.34032 GPRESSAVG: 43496500 3.55373 42.5722 2.83229 42.5098 -26.0607 3.55912 4.58412 3.00854 0.813018 TIMING: 43496500 CPU: 44602.1, 0.00924262/step Wall: 44602.1, 0.00924262/step, 16.6971 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43496500 1953.6110 10484.6817 6878.2739 92.2159 -81452.1577 458.4373 0.0000 0.0000 24484.5324 -37100.4055 311.1526 -61584.9379 -36917.0363 310.7455 -235.9365 -208.3592 350769.7675 -6.9166 -7.2313 LDB: ============= START OF LOAD BALANCING ============== 44608.3 LDB: ============== END OF LOAD BALANCING =============== 44608.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44608.3 LDB: ============= START OF LOAD BALANCING ============== 44608.7 LDB: Largest compute 3083 load 0.046555 is 14.2% of average load 0.327997 LDB: Average compute 0.011215 is 3.4% of average load 0.327997 LDB: TIME 44608.7 LOAD: AVG 0.327997 MAX 0.352089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44608.7 LOAD: AVG 0.327997 MAX 0.352089 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44608.7 LOAD: AVG 0.327997 MAX 0.345556 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44608.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44608.7 PRESSURE: 43497000 -235.744 -564.554 223.18 -564.554 -269.12 183.68 223.18 183.68 -498.643 GPRESSURE: 43497000 -262.244 -575.792 378.133 -494.028 -112.485 41.9643 368.782 167.237 -544.503 PRESSAVG: 43497000 8.58275 -17.2821 -10.6356 -17.2821 29.4697 11.1423 -10.6356 11.1423 -18.7842 GPRESSAVG: 43497000 7.06928 -16.2769 -10.9733 -20.1219 29.3043 10.1693 -10.6036 10.143 -16.741 TIMING: 43497000 CPU: 44606.8, 0.00927112/step Wall: 44606.8, 0.00927112/step, 16.7473 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43497000 1916.9413 10411.2256 6953.8469 99.8329 -81480.4352 600.8074 0.0000 0.0000 24376.8413 -37120.9398 309.7841 -61497.7811 -36934.8015 310.2408 -334.5024 -306.4105 350842.4921 6.4227 6.5442 PRESSURE: 43497500 -596.527 153.769 -245.229 153.769 150.36 -97.1959 -245.229 -97.1959 -368.596 GPRESSURE: 43497500 -432.971 50.6795 -262.929 199.021 123.313 -102.44 -136.128 -131.256 -470.499 PRESSAVG: 43497500 -30.1689 19.681 -39.1967 19.681 23.5108 54.1488 -39.1967 54.1488 -7.7316 GPRESSAVG: 43497500 -27.6806 18.0483 -38.538 21.5955 22.8974 53.5228 -41.048 53.9017 -6.36657 TIMING: 43497500 CPU: 44611.4, 0.00923192/step Wall: 44611.4, 0.00923192/step, 16.6752 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43497500 1907.2382 10377.9031 6818.6998 99.4662 -81270.1664 540.6845 0.0000 0.0000 24445.8434 -37080.3312 310.6610 -61526.1746 -36901.4203 310.6490 -271.5877 -260.0525 350763.2211 -4.7966 -3.7166 PRESSURE: 43498000 377.266 188.14 89.7429 188.14 60.1387 6.08506 89.7429 6.08506 228.37 GPRESSURE: 43498000 415.872 153.522 179.477 214.442 11.6741 125.37 -43.9177 -40.0993 304.03 PRESSAVG: 43498000 -6.56272 4.80067 29.4307 4.80067 27.2401 23.1034 29.4307 23.1034 14.5259 GPRESSAVG: 43498000 -7.09977 4.9195 28.6088 7.10672 26.7987 23.112 30.8492 21.4417 14.3958 TIMING: 43498000 CPU: 44616, 0.00924939/step Wall: 44616, 0.00924939/step, 16.7054 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43498000 1903.6272 10379.3273 6852.0531 101.1633 -81421.5282 458.2648 0.0000 0.0000 24609.0502 -37118.0423 312.7350 -61727.0925 -36936.5691 310.1312 221.9249 243.8586 349316.9850 11.7344 11.3649 PRESSURE: 43498500 -420.814 -188.086 -410.239 -188.086 42.6167 380.573 -410.239 380.573 -262.385 GPRESSURE: 43498500 -331.662 -55.4505 -157.87 -265.512 13.2896 410.819 -446.322 406.301 -284.191 PRESSAVG: 43498500 -16.0437 -19.8208 -20.5085 -19.8208 -44.9789 83.652 -20.5085 83.652 3.85828 GPRESSAVG: 43498500 -16.3445 -20.3454 -20.7371 -19.6663 -44.7093 86.0882 -17.7743 84.274 4.25057 TIMING: 43498500 CPU: 44620.6, 0.00923715/step Wall: 44620.6, 0.00923715/step, 16.682 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43498500 1861.0996 10402.2149 6881.9292 82.0317 -81269.5222 419.7765 0.0000 0.0000 24687.3211 -36935.1492 313.7297 -61622.4703 -36752.1371 310.9272 -213.5275 -200.8545 349805.5612 -19.0548 -18.9344 LDB: ============= START OF LOAD BALANCING ============== 44623.1 LDB: ============== END OF LOAD BALANCING =============== 44623.1 LDB: =============== DONE WITH MIGRATION ================ 44623.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44623.5 LDB: Largest compute 454 load 0.041030 is 12.4% of average load 0.329782 LDB: Average compute 0.011261 is 3.4% of average load 0.329782 LDB: TIME 44623.5 LOAD: AVG 0.329782 MAX 0.355721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44623.5 LOAD: AVG 0.329782 MAX 0.355721 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44623.5 LOAD: AVG 0.329782 MAX 0.346253 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44623.5 LDB: =============== DONE WITH MIGRATION ================ 44623.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43499000 -317.519 680.264 -15.3368 680.264 -5.31929 -84.5581 -15.3368 -84.5581 33.3495 GPRESSURE: 43499000 -280.934 563.312 -203.822 459.979 23.8132 -242.11 -113.826 11.8527 71.3854 PRESSAVG: 43499000 6.66511 24.6192 19.6207 24.6192 12.2495 -11.3543 19.6207 -11.3543 -23.3659 GPRESSAVG: 43499000 7.10817 23.2258 17.8943 26.4463 11.552 -12.8965 21.3264 -12.0112 -25.0728 TIMING: 43499000 CPU: 44625.2, 0.00921797/step Wall: 44625.2, 0.00921797/step, 16.6461 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43499000 1936.5026 10566.5417 7006.5222 85.5789 -81548.4156 675.2376 0.0000 0.0000 24557.4659 -36720.5668 312.0795 -61278.0327 -36541.1232 311.4547 -96.4963 -61.9118 350380.8189 -1.4838 -2.1375 PRESSURE: 43499500 345.379 -325.565 -7.30421 -325.565 395.791 700.245 -7.30421 700.245 -8.41361 GPRESSURE: 43499500 447.014 -141.432 -73.0263 -278.655 275.413 576.306 -79.595 476.93 113.255 PRESSAVG: 43499500 9.26315 41.7151 44.114 41.7151 -13.8783 -30.1474 44.114 -30.1474 -6.5364 GPRESSAVG: 43499500 10.4917 42.7912 43.9301 42.1764 -12.5039 -30.5302 43.2466 -29.3818 -6.82783 TIMING: 43499500 CPU: 44629.8, 0.00921567/step Wall: 44629.8, 0.00921567/step, 16.6407 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43499500 1958.8866 10474.8996 6934.1682 91.5417 -81640.5802 826.7281 0.0000 0.0000 24463.2826 -36891.0736 310.8826 -61354.3562 -36716.4402 311.0199 244.2521 278.5606 351018.4819 -3.7172 -2.9467 WRITING COORDINATES TO DCD FILE AT STEP 43500000 WRITING COORDINATES TO RESTART FILE AT STEP 43500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43500000 -107.5 -225.343 0.359489 -225.343 -598.555 142.791 0.359489 142.791 -348.924 GPRESSURE: 43500000 -100.435 -219.666 55.275 184.629 -507.119 26.7184 257.78 123.451 -329.715 PRESSAVG: 43500000 51.7754 48.0024 30.4347 48.0024 -58.2514 7.66305 30.4347 7.66305 -25.9631 GPRESSAVG: 43500000 53.4124 45.8679 31.5417 47.9821 -58.58 8.14638 30.3272 6.54596 -26.1342 TIMING: 43500000 CPU: 44634.5, 0.00922631/step Wall: 44634.5, 0.00922631/step, 16.6586 hours remaining, 3901.652344 MB of memory 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 1888.4496 10499.6426 6845.5635 98.2034 -81092.2949 452.8394 0.0000 0.0000 24490.5444 -36817.0520 311.2290 -61307.5964 -36636.9912 310.9283 -351.6597 -312.4230 351344.8710 -10.8130 -10.4339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500000 LDB: ============= START OF LOAD BALANCING ============== 44637.8 LDB: ============== END OF LOAD BALANCING =============== 44637.8 LDB: =============== DONE WITH MIGRATION ================ 44637.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44638.2 LDB: Largest compute 3084 load 0.048487 is 14.8% of average load 0.328361 LDB: Average compute 0.011206 is 3.4% of average load 0.328361 LDB: TIME 44638.2 LOAD: AVG 0.328361 MAX 0.358424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44638.2 LOAD: AVG 0.328361 MAX 0.358424 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44638.2 LOAD: AVG 0.328361 MAX 0.345887 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44638.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44638.2 PRESSURE: 43500500 -334.41 256.38 -118.849 256.38 29.2101 166.645 -118.849 166.645 386.84 GPRESSURE: 43500500 -393.963 214.66 -135.914 141.244 141.611 225.154 -166.415 -28.9205 364.788 PRESSAVG: 43500500 82.7902 -28.7437 32.6133 -28.7437 -60.5043 -14.6898 32.6133 -14.6898 13.7106 GPRESSAVG: 43500500 83.0266 -29.2183 32.47 -29.8376 -59.5022 -15.2339 32.1613 -16.0429 13.7393 TIMING: 43500500 CPU: 44639.1, 0.00926638/step Wall: 44639.1, 0.00926638/step, 16.7297 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43500500 1923.2046 10438.7981 6956.1131 97.1660 -81709.4386 797.8490 0.0000 0.0000 24538.1182 -36958.1896 311.8336 -61496.3078 -36777.0779 310.7082 27.2132 37.4785 349597.2214 11.9988 12.4212 PRESSURE: 43501000 -286.634 122.208 24.1529 122.208 -133.83 -193.966 24.1529 -193.966 113.052 GPRESSURE: 43501000 -237.336 125.036 219.047 221.817 -165.313 -281.731 -153.587 -144.693 103.134 PRESSAVG: 43501000 29.5714 37.38 6.50483 37.38 -19.5692 59.5074 6.50483 59.5074 45.1933 GPRESSAVG: 43501000 28.1708 38.5353 5.93374 36.7135 -18.8678 58.9071 4.94179 60.1728 45.171 TIMING: 43501000 CPU: 44643.7, 0.00921556/step Wall: 44643.7, 0.00921556/step, 16.6366 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43501000 1905.0173 10346.6302 6929.0282 75.3442 -81594.3885 733.5817 0.0000 0.0000 24356.9970 -37247.7898 309.5319 -61604.7868 -37082.9403 310.3320 -102.4706 -99.8384 349114.2180 18.3985 18.1580 PRESSURE: 43501500 -303.599 -274.697 -107.832 -274.697 -321.032 -158.865 -107.832 -158.865 -0.782267 GPRESSURE: 43501500 -311.108 -371.817 -383.66 -177.314 -295.232 -142.218 -210.858 -16.7053 85.7793 PRESSAVG: 43501500 44.5727 58.3118 12.3419 58.3118 -22.9986 42.1733 12.3419 42.1733 32.7301 GPRESSAVG: 43501500 43.957 58.8009 12.9675 57.9423 -25.2538 41.126 11.557 41.7159 32.0211 TIMING: 43501500 CPU: 44648.3, 0.00925189/step Wall: 44648.3, 0.00925189/step, 16.7009 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43501500 1873.6747 10572.0823 6916.6504 86.5216 -81613.6390 836.1673 0.0000 0.0000 24518.1231 -36810.4195 311.5795 -61328.5426 -36623.7409 310.9327 -208.4709 -173.5204 350342.7623 18.1014 16.9081 LDB: ============= START OF LOAD BALANCING ============== 44652.6 LDB: ============== END OF LOAD BALANCING =============== 44652.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44652.6 LDB: ============= START OF LOAD BALANCING ============== 44653 LDB: Largest compute 3084 load 0.045484 is 13.8% of average load 0.329157 LDB: Average compute 0.011237 is 3.4% of average load 0.329157 LDB: TIME 44653 LOAD: AVG 0.329157 MAX 0.355054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44653 LOAD: AVG 0.329157 MAX 0.355054 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44653 LOAD: AVG 0.329157 MAX 0.346641 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44653 LDB: =============== DONE WITH MIGRATION ================ 44653 Info: useSync: 1 useProxySync: 0 PRESSURE: 43502000 -467.022 103.359 383.086 103.359 -288.593 -82.6133 383.086 -82.6133 249.781 GPRESSURE: 43502000 -519.315 42.9922 322.011 60.9284 -274.348 57.3254 233.797 -192.877 315.213 PRESSAVG: 43502000 -6.40483 66.9133 -19.9761 66.9133 -7.82796 79.4021 -19.9761 79.4021 7.38174 GPRESSAVG: 43502000 -8.09775 65.3453 -20.4823 69.011 -7.365 77.8782 -18.7601 80.016 10.3407 TIMING: 43502000 CPU: 44653, 0.00926298/step Wall: 44653, 0.00926298/step, 16.7197 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43502000 1914.4975 10556.3701 6875.8294 90.0058 -81763.0018 814.0553 0.0000 0.0000 24444.0968 -37068.1469 310.6388 -61512.2438 -36884.2316 312.1924 -168.6116 -159.4837 350375.2923 -2.2837 -1.7073 PRESSURE: 43502500 138.534 121.452 -250.053 121.452 -196.621 -8.79066 -250.053 -8.79066 -394.837 GPRESSURE: 43502500 37.1042 126.805 -289.678 249.843 -200.87 140.866 -313.857 -83.0123 -285.173 PRESSAVG: 43502500 41.9601 49.6042 45.4915 49.6042 -38.6143 1.62793 45.4915 1.62793 -7.2591 GPRESSAVG: 43502500 43.3944 52.4401 45.5572 47.6309 -37.633 1.39301 46.6046 2.48171 -7.77316 TIMING: 43502500 CPU: 44657.6, 0.00929564/step Wall: 44657.6, 0.00929564/step, 16.7773 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43502500 1899.3855 10448.1783 6861.7908 96.2131 -81268.2274 612.9585 0.0000 0.0000 24245.4815 -37104.2196 308.1147 -61349.7011 -36928.2209 310.3862 -150.9748 -149.6463 350742.9724 -1.3044 -0.6706 PRESSURE: 43503000 -285.242 -20.8923 454.962 -20.8923 -421.889 173.921 454.962 173.921 643.044 GPRESSURE: 43503000 -333.978 -164.548 337.064 93.5835 -320.079 337.659 402.817 -100.141 664.222 PRESSAVG: 43503000 50.1347 -13.6267 27.1778 -13.6267 -69.2453 -25.4984 27.1778 -25.4984 1.28336 GPRESSAVG: 43503000 49.9802 -14.207 27.3021 -13.5309 -68.6702 -22.8543 25.8928 -25.8359 1.6992 TIMING: 43503000 CPU: 44662.2, 0.00924401/step Wall: 44662.2, 0.00924401/step, 16.6829 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43503000 1890.5992 10535.8101 6871.9443 92.7546 -81490.8579 589.4722 0.0000 0.0000 24501.6993 -37008.5781 311.3708 -61510.2774 -36826.0130 310.6112 -21.3623 3.3884 348789.8743 -5.9424 -5.6636 LDB: ============= START OF LOAD BALANCING ============== 44667.5 LDB: ============== END OF LOAD BALANCING =============== 44667.5 LDB: =============== DONE WITH MIGRATION ================ 44667.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44667.8 LDB: Largest compute 3083 load 0.043111 is 13.1% of average load 0.329417 LDB: Average compute 0.011238 is 3.4% of average load 0.329417 LDB: TIME 44667.8 LOAD: AVG 0.329417 MAX 0.351902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44667.8 LOAD: AVG 0.329417 MAX 0.351902 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44667.8 LOAD: AVG 0.329417 MAX 0.347213 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44667.8 LDB: =============== DONE WITH MIGRATION ================ 44667.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43503500 -170.507 12.1821 40.2441 12.1821 -363.192 -54.0706 40.2441 -54.0706 -28.0885 GPRESSURE: 43503500 -85.7976 27.1802 -71.8952 44.4108 -441.832 -98.1656 177.66 11.0625 20.5336 PRESSAVG: 43503500 89.1517 31.7334 19.5498 31.7334 -79.6068 -26.7682 19.5498 -26.7682 2.30326 GPRESSAVG: 43503500 91.5331 31.2258 18.9091 31.1149 -81.3593 -26.5269 19.7172 -28.119 2.7219 TIMING: 43503500 CPU: 44666.9, 0.0092637/step Wall: 44666.9, 0.0092637/step, 16.7171 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43503500 1910.4583 10333.0177 6854.6312 82.2641 -81124.2776 453.0212 0.0000 0.0000 24447.1265 -37043.7585 310.6773 -61490.8850 -36849.1181 311.2798 -187.2626 -169.0320 351046.8722 3.9494 4.2986 PRESSURE: 43504000 120.486 175.874 245.568 175.874 518.434 175.301 245.568 175.301 -235.757 GPRESSURE: 43504000 34.4904 250.553 28.9541 20.5326 669.692 121.396 59.0357 310.111 -185.338 PRESSAVG: 43504000 9.25022 -1.41568 40.9869 -1.41568 -20.8551 -1.17938 40.9869 -1.17938 39.4812 GPRESSAVG: 43504000 10.0732 -0.479972 43.5152 -2.72415 -20.7464 -3.36002 41.2034 1.57693 35.9409 TIMING: 43504000 CPU: 44671.5, 0.00922835/step Wall: 44671.5, 0.00922835/step, 16.652 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43504000 1945.4252 10378.3262 6921.4288 77.7505 -81606.6453 721.5489 0.0000 0.0000 24293.6865 -37268.4792 308.7273 -61562.1656 -37097.0398 309.9569 134.3878 172.9480 348924.8708 9.2921 8.4226 PRESSURE: 43504500 46.7515 -234.291 -10.4824 -234.291 -255.786 -102.849 -10.4824 -102.849 428.34 GPRESSURE: 43504500 148.08 -207.111 38.4314 -174.882 -194.767 -233.502 -54.4915 -83.653 284.053 PRESSAVG: 43504500 46.9285 1.14589 6.04074 1.14589 -82.8553 41.878 6.04074 41.878 -4.99566 GPRESSAVG: 43504500 47.6137 1.25247 4.82536 1.9173 -81.903 41.5154 4.57492 41.9488 -5.34595 TIMING: 43504500 CPU: 44676.1, 0.0092775/step Wall: 44676.1, 0.0092775/step, 16.7394 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43504500 1847.8375 10383.4005 6822.9013 83.7608 -81471.0740 567.3940 0.0000 0.0000 24371.3849 -37394.3951 309.7147 -61765.7800 -37217.3624 309.1087 73.1017 79.1221 350992.3860 -13.6408 -13.2118 LDB: ============= START OF LOAD BALANCING ============== 44682.3 LDB: ============== END OF LOAD BALANCING =============== 44682.3 LDB: =============== DONE WITH MIGRATION ================ 44682.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44682.7 LDB: Largest compute 3083 load 0.041866 is 12.7% of average load 0.329508 LDB: Average compute 0.011243 is 3.4% of average load 0.329508 LDB: TIME 44682.7 LOAD: AVG 0.329508 MAX 0.353296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44682.7 LOAD: AVG 0.329508 MAX 0.353296 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44682.7 LOAD: AVG 0.329508 MAX 0.347078 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44682.7 LDB: =============== DONE WITH MIGRATION ================ 44682.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43505000 WRITING COORDINATES TO RESTART FILE AT STEP 43505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43505000 128.464 -479.336 -13.2443 -479.336 -197.062 -89.0016 -13.2443 -89.0016 -154.716 GPRESSURE: 43505000 130.738 -597.086 28.8003 -301.27 -62.0879 -59.5662 119.304 -360.637 -207.533 PRESSAVG: 43505000 38.9017 -24.4983 9.36928 -24.4983 -85.1613 0.408991 9.36928 0.408991 9.59557 GPRESSAVG: 43505000 38.6935 -22.8356 11.6348 -24.0095 -84.3858 0.589534 7.51517 -0.293603 9.49766 TIMING: 43505000 CPU: 44680.8, 0.00931996/step Wall: 44680.8, 0.00931996/step, 16.8148 hours remaining, 3901.652344 MB of memory 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 1897.4482 10306.2584 6908.4603 92.0827 -81576.2340 712.2980 0.0000 0.0000 24446.7021 -37212.9845 310.6719 -61659.6865 -37034.7588 309.7311 -74.4381 -46.2942 351033.5269 -12.2213 -12.0649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43505000 PRESSURE: 43505500 -327.875 -158.061 398.494 -158.061 -82.2281 -221.139 398.494 -221.139 391.428 GPRESSURE: 43505500 -380.51 -245.988 525.844 -243.815 60.2575 -201.179 89.7557 -192.352 412.15 PRESSAVG: 43505500 -44.1144 -10.7014 -28.8754 -10.7014 10.6432 -82.7537 -28.8754 -82.7537 7.75922 GPRESSAVG: 43505500 -45.8903 -11.3427 -29.6923 -10.003 14.0052 -83.7635 -30.0468 -81.4071 7.62848 TIMING: 43505500 CPU: 44685.4, 0.00920623/step Wall: 44685.4, 0.00920624/step, 16.6083 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43505500 1887.7242 10441.9314 6890.8109 93.7231 -81642.0248 650.6904 0.0000 0.0000 24377.9572 -37299.1877 309.7983 -61677.1449 -37122.3097 309.4512 -6.2251 30.6326 351048.3519 -8.5707 -8.0855 PRESSURE: 43506000 -373.174 -270.283 -234.586 -270.283 -342.054 160.239 -234.586 160.239 -269.119 GPRESSURE: 43506000 -356.12 -77.1656 -270.247 -429.388 -336.748 193.783 -308.822 82.1152 -310.212 PRESSAVG: 43506000 -19.5945 -24.277 -13.616 -24.277 6.70051 15.813 -13.616 15.813 -0.507498 GPRESSAVG: 43506000 -19.4963 -24.1163 -13.9682 -27.2615 7.88099 17.0503 -12.7894 15.6507 0.699718 TIMING: 43506000 CPU: 44690, 0.00916897/step Wall: 44690, 0.00916897/step, 16.5398 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43506000 1940.4801 10446.1166 6875.0223 98.1473 -81299.1339 458.6805 0.0000 0.0000 24559.2260 -36921.4611 312.1018 -61480.6871 -36739.3967 310.7815 -328.1155 -334.3600 351158.8539 -4.4672 -3.6385 PRESSURE: 43506500 -671.017 296.004 -69.6023 296.004 -478.791 28.492 -69.6023 28.492 87.5764 GPRESSURE: 43506500 -702.242 98.852 149.686 310.855 -344.472 -6.30274 37.8805 189.472 32.0778 PRESSAVG: 43506500 17.1178 5.77926 -28.3402 5.77926 14.7396 37.6041 -28.3402 37.6041 -6.03836 GPRESSAVG: 43506500 19.3916 4.21771 -26.5635 7.84333 15.2241 38.2736 -28.5173 39.2019 -6.78899 TIMING: 43506500 CPU: 44694.6, 0.00919767/step Wall: 44694.6, 0.00919767/step, 16.5903 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43506500 1908.4510 10370.6729 6893.2770 90.7404 -81494.7697 724.1185 0.0000 0.0000 24302.0990 -37205.4109 308.8342 -61507.5100 -37034.8400 310.8103 -354.0770 -338.2120 351487.7744 8.6063 9.2756 LDB: ============= START OF LOAD BALANCING ============== 44697 LDB: ============== END OF LOAD BALANCING =============== 44697 LDB: =============== DONE WITH MIGRATION ================ 44697 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44697.4 LDB: Largest compute 798 load 0.042070 is 12.8% of average load 0.328307 LDB: Average compute 0.011193 is 3.4% of average load 0.328307 LDB: TIME 44697.4 LOAD: AVG 0.328307 MAX 0.352178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44697.4 LOAD: AVG 0.328307 MAX 0.352178 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44697.4 LOAD: AVG 0.328307 MAX 0.345803 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44697.4 LDB: =============== DONE WITH MIGRATION ================ 44697.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43507000 99.3876 -149.286 -19.7376 -149.286 -76.3886 28.1118 -19.7376 28.1118 -19.4037 GPRESSURE: 43507000 216.951 -134.593 -126.545 -332.21 -64.9155 -8.90057 189.069 73.9773 -22.3161 PRESSAVG: 43507000 35.4688 -0.657583 0.732625 -0.657583 -73.9095 49.4443 0.732625 49.4443 5.25887 GPRESSAVG: 43507000 35.4065 0.824829 2.36976 -1.08034 -74.2779 48.5696 0.145707 46.7071 4.19301 TIMING: 43507000 CPU: 44699.2, 0.00923239/step Wall: 44699.2, 0.00923239/step, 16.6516 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43507000 1895.9541 10375.7454 6865.1387 83.1538 -81429.8231 665.2888 0.0000 0.0000 24349.1853 -37195.3570 309.4326 -61544.5424 -37024.1717 310.0023 1.1984 43.2398 350949.0399 -11.0606 -11.5595 PRESSURE: 43507500 -470.605 241.882 27.7947 241.882 80.5604 -58.6577 27.7947 -58.6577 -307.503 GPRESSURE: 43507500 -448.066 152.001 91.7104 76.0311 -24.067 -112.76 -165.756 63.7952 -129.634 PRESSAVG: 43507500 30.3869 -18.4702 63.1492 -18.4702 -19.1269 8.18406 63.1492 8.18406 8.24616 GPRESSAVG: 43507500 29.0914 -20.8757 63.1409 -19.7639 -19.6588 7.87527 63.0692 7.83066 7.6176 TIMING: 43507500 CPU: 44703.8, 0.00919232/step Wall: 44703.8, 0.00919232/step, 16.5781 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43507500 1866.2536 10333.4031 6949.9053 95.9493 -80956.3338 426.7062 0.0000 0.0000 24468.5967 -36815.5195 310.9501 -61284.1162 -36632.3062 310.3868 -232.5158 -200.5891 351912.6593 6.5021 5.6834 PRESSURE: 43508000 39.858 120.062 116.825 120.062 72.2488 84.1529 116.825 84.1529 -359.518 GPRESSURE: 43508000 83.832 13.494 57.4747 0.182273 -18.1459 97.6176 25.9477 -7.80208 -221.111 PRESSAVG: 43508000 -92.7439 22.0831 35.6443 22.0831 54.1321 6.9931 35.6443 6.9931 14.92 GPRESSAVG: 43508000 -91.5861 21.1573 36.3982 22.073 53.0421 6.84021 35.7264 7.88207 14.1811 TIMING: 43508000 CPU: 44708.4, 0.00917089/step Wall: 44708.4, 0.00917089/step, 16.5382 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43508000 1872.1393 10477.1370 6858.1672 79.6074 -81518.3750 749.2973 0.0000 0.0000 24440.5693 -37041.4575 310.5939 -61482.0268 -36861.1406 310.3507 -82.4705 -51.8082 352369.7094 -7.8973 -8.1210 LDB: ============= START OF LOAD BALANCING ============== 44711.7 LDB: ============== END OF LOAD BALANCING =============== 44711.7 LDB: =============== DONE WITH MIGRATION ================ 44711.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44712.1 LDB: Largest compute 3083 load 0.044775 is 13.7% of average load 0.327969 LDB: Average compute 0.011171 is 3.4% of average load 0.327969 LDB: TIME 44712.1 LOAD: AVG 0.327969 MAX 0.360221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44712.1 LOAD: AVG 0.327969 MAX 0.360221 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44712.1 LOAD: AVG 0.327969 MAX 0.345685 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44712.1 LDB: =============== DONE WITH MIGRATION ================ 44712.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43508500 -264.438 445.211 323.907 445.211 265.763 109.995 323.907 109.995 181.631 GPRESSURE: 43508500 -246.332 145.287 300.789 451.978 330.786 97.2753 531.295 98.8307 136.902 PRESSAVG: 43508500 -36.9775 36.7031 -35.1735 36.7031 16.9177 45.583 -35.1735 45.583 -5.99777 GPRESSAVG: 43508500 -36.0616 36.9075 -35.9104 37.992 17.8382 47.6715 -34.4902 46.5806 -4.9574 TIMING: 43508500 CPU: 44713, 0.00922369/step Wall: 44713, 0.00922369/step, 16.6321 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43508500 1855.0786 10372.1788 6909.5457 87.6846 -81497.1458 746.1259 0.0000 0.0000 24391.3531 -37135.1790 309.9685 -61526.5322 -36949.1036 310.2069 60.9850 73.7853 351883.0893 -8.6859 -7.7269 PRESSURE: 43509000 -589.659 41.9831 -23.0313 41.9831 -285.55 -76.8341 -23.0313 -76.8341 -510.131 GPRESSURE: 43509000 -521.698 -169.481 -43.2243 348.229 -305.263 -30.8888 -138.03 -112.487 -387.257 PRESSAVG: 43509000 22.5373 7.01087 -31.1406 7.01087 -60.1632 -13.3953 -31.1406 -13.3953 -19.8633 GPRESSAVG: 43509000 23.3453 7.52462 -30.9401 6.85832 -60.2711 -12.6597 -30.9303 -13.3541 -18.5553 TIMING: 43509000 CPU: 44717.6, 0.00918102/step Wall: 44717.6, 0.00918102/step, 16.5539 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43509000 1943.3041 10641.6901 6897.5766 95.4990 -81683.4183 665.7395 0.0000 0.0000 24446.0219 -36993.5869 310.6632 -61439.6088 -36834.8199 310.1841 -461.7800 -404.7395 350455.5728 -19.1631 -18.4937 PRESSURE: 43509500 -916.178 111.183 -20.0245 111.183 -928.198 -328.574 -20.0245 -328.574 -33.4198 GPRESSURE: 43509500 -727.488 -67.6936 -44.4378 94.5911 -943.558 -220.611 -56.0186 -175.69 -176.291 PRESSAVG: 43509500 -13.9621 83.3285 4.74569 83.3285 36.8115 69.7131 4.74569 69.7131 24.368 GPRESSAVG: 43509500 -12.4025 84.6394 3.26283 82.3613 37.4736 68.4429 5.11659 66.1756 22.8638 TIMING: 43509500 CPU: 44722.1, 0.00917587/step Wall: 44722.1, 0.00917587/step, 16.5433 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43509500 1870.7765 10410.8474 6933.8859 100.8390 -81117.3487 381.0030 0.0000 0.0000 24312.4441 -37107.5528 308.9657 -61419.9968 -36935.5310 310.5110 -625.9321 -615.7793 351325.4095 15.7391 15.9783 LDB: ============= START OF LOAD BALANCING ============== 44726.4 LDB: ============== END OF LOAD BALANCING =============== 44726.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44726.4 LDB: ============= START OF LOAD BALANCING ============== 44726.8 LDB: Largest compute 3020 load 0.043402 is 13.3% of average load 0.327491 LDB: Average compute 0.011155 is 3.4% of average load 0.327491 LDB: TIME 44726.8 LOAD: AVG 0.327491 MAX 0.361332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44726.8 LOAD: AVG 0.327491 MAX 0.361332 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44726.8 LOAD: AVG 0.327491 MAX 0.344667 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44726.8 LDB: =============== DONE WITH MIGRATION ================ 44726.8 Info: useSync: 1 useProxySync: 0 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 -65.3601 162.335 -304.37 162.335 -320.119 334.316 -304.37 334.316 -343.568 GPRESSURE: 43510000 -128.173 10.8078 -210.721 102.913 -331.548 349.862 -329.372 166.097 -307.313 PRESSAVG: 43510000 -69.4868 37.7239 19.4707 37.7239 91.1681 53.8612 19.4707 53.8612 -24.0309 GPRESSAVG: 43510000 -68.47 36.0184 21.0533 38.5159 89.5957 55.0335 19.993 55.9776 -22.682 TIMING: 43510000 CPU: 44727.1, 0.00989779/step Wall: 44727.1, 0.00989779/step, 17.8435 hours remaining, 3901.652344 MB of memory 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 1906.4231 10286.8183 6955.0467 89.3687 -81705.8746 786.4448 0.0000 0.0000 24441.9853 -37239.7877 310.6119 -61681.7730 -37052.9514 309.1746 -243.0157 -255.6779 350819.0240 -0.7832 -0.5188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43510000 PRESSURE: 43510500 405.337 114.406 -122.472 114.406 -124.573 -137.278 -122.472 -137.278 657.859 GPRESSURE: 43510500 511.253 82.2582 -273.091 52.4886 -205.844 -48.2885 -209.056 -7.65998 654.679 PRESSAVG: 43510500 -67.2094 52.9357 6.51612 52.9357 88.902 -50.0974 6.51612 -50.0974 17.9333 GPRESSAVG: 43510500 -67.0833 52.2764 7.29906 55.7482 87.2794 -52.3139 5.45466 -48.8237 16.3911 TIMING: 43510500 CPU: 44731.7, 0.00914541/step Wall: 44731.7, 0.00914541/step, 16.4859 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43510500 1893.8178 10463.5836 6913.3782 86.5126 -81649.9276 761.5594 0.0000 0.0000 24449.5096 -37081.5665 310.7075 -61531.0760 -36908.5067 309.6524 312.8742 320.0296 350225.5509 13.2087 12.1957 PRESSURE: 43511000 229.277 -106.907 -238.004 -106.907 184.997 49.2027 -238.004 49.2027 89.4714 GPRESSURE: 43511000 176.71 -55.3928 -376.949 -34.7747 362.654 -53.4154 -182.814 62.9826 52.2323 PRESSAVG: 43511000 -39.7831 25.0997 1.65236 25.0997 62.6436 -5.8399 1.65236 -5.8399 12.2303 GPRESSAVG: 43511000 -39.2121 26.0858 -1.16701 25.4653 64.0319 -5.75689 4.18101 -6.914 13.5286 TIMING: 43511000 CPU: 44736.3, 0.00917094/step Wall: 44736.3, 0.00917094/step, 16.5306 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43511000 1973.6479 10542.4028 6900.3418 94.7232 -81544.6758 845.8793 0.0000 0.0000 24236.9466 -36950.7341 308.0063 -61187.6808 -36782.3082 310.4287 167.9151 197.1990 351387.0403 11.6969 12.7828 LDB: ============= START OF LOAD BALANCING ============== 44741.5 LDB: ============== END OF LOAD BALANCING =============== 44741.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44741.5 LDB: ============= START OF LOAD BALANCING ============== 44741.8 LDB: Largest compute 454 load 0.042526 is 13.0% of average load 0.328126 LDB: Average compute 0.011201 is 3.4% of average load 0.328126 LDB: TIME 44741.8 LOAD: AVG 0.328126 MAX 0.356372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44741.8 LOAD: AVG 0.328126 MAX 0.356372 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44741.8 LOAD: AVG 0.328126 MAX 0.345267 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44741.8 LDB: =============== DONE WITH MIGRATION ================ 44741.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43511500 -717.917 191.251 103.27 191.251 -19.9456 -120.942 103.27 -120.942 -169.693 GPRESSURE: 43511500 -616.533 316.675 273.518 -7.74572 -29.9006 -184.358 -19.1153 123.046 -180.086 PRESSAVG: 43511500 -60.1554 18.9134 2.75472 18.9134 48.4009 29.6458 2.75472 29.6458 -5.08598 GPRESSAVG: 43511500 -59.8779 20.0819 2.87412 18.3431 50.0991 28.1025 3.04004 30.2419 -3.98055 TIMING: 43511500 CPU: 44740.8, 0.00919605/step Wall: 44740.8, 0.00919605/step, 16.5746 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43511500 1917.1221 10454.5358 6864.9327 86.5008 -81450.7267 649.7249 0.0000 0.0000 24585.4318 -36892.4785 312.4349 -61477.9103 -36713.8581 311.0235 -302.5185 -275.5066 352761.5159 -5.6135 -4.5864 PRESSURE: 43512000 -103.062 260.339 118.32 260.339 -116.026 -203.106 118.32 -203.106 -64.0742 GPRESSURE: 43512000 -81.9266 238.236 102.419 240.915 27.8135 -370.403 114.086 -96.258 -142.499 PRESSAVG: 43512000 -132.871 -17.5992 52.8524 -17.5992 26.7187 10.7436 52.8524 10.7436 6.20774 GPRESSAVG: 43512000 -132.04 -17.8189 52.6071 -15.6725 25.3409 12.2742 53.9097 11.4039 7.55349 TIMING: 43512000 CPU: 44745.4, 0.00913384/step Wall: 44745.4, 0.00913384/step, 16.4612 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43512000 1918.1178 10463.2540 6867.8501 82.8110 -81270.4255 669.9483 0.0000 0.0000 24281.6174 -36986.8267 308.5740 -61268.4442 -36813.7239 309.8244 -94.3874 -65.5373 352831.2841 -33.3147 -33.0485 PRESSURE: 43512500 24.2347 65.6795 -116.034 65.6795 57.9043 326.018 -116.034 326.018 -233.507 GPRESSURE: 43512500 34.1688 212.136 -218.365 -54.5119 126.451 314.642 -54.5257 261.046 -221.11 PRESSAVG: 43512500 -67.0657 74.9312 43.6711 74.9312 26.0383 -11.8802 43.6711 -11.8802 -12.8867 GPRESSAVG: 43512500 -66.8472 74.1776 45.6337 75.9852 27.1746 -13.9719 42.3854 -11.7421 -14.8077 TIMING: 43512500 CPU: 44750, 0.00913011/step Wall: 44750, 0.00913011/step, 16.4532 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43512500 1953.5959 10409.8883 6853.6538 85.8741 -81747.3550 869.6675 0.0000 0.0000 24374.5098 -37200.1656 309.7544 -61574.6754 -37023.6211 309.2320 -50.4560 -20.1634 351885.3437 -17.9714 -18.1601 LDB: ============= START OF LOAD BALANCING ============== 44756.1 LDB: ============== END OF LOAD BALANCING =============== 44756.1 LDB: =============== DONE WITH MIGRATION ================ 44756.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44756.5 LDB: Largest compute 3084 load 0.043861 is 13.3% of average load 0.328694 LDB: Average compute 0.011208 is 3.4% of average load 0.328694 LDB: TIME 44756.5 LOAD: AVG 0.328694 MAX 0.356723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44756.5 LOAD: AVG 0.328694 MAX 0.356723 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44756.5 LOAD: AVG 0.328694 MAX 0.345798 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44756.5 LDB: =============== DONE WITH MIGRATION ================ 44756.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43513000 300.561 79.436 -210.726 79.436 97.0589 271.658 -210.726 271.658 -179.229 GPRESSURE: 43513000 174.843 2.0699 -163.659 -47.6769 128.732 261.439 -220.835 245.177 -2.11296 PRESSAVG: 43513000 30.7029 -12.7356 38.7021 -12.7356 -23.911 57.3891 38.7021 57.3891 38.5117 GPRESSAVG: 43513000 29.6919 -12.7009 37.2598 -13.3971 -22.8463 59.7907 39.2219 56.976 39.5623 TIMING: 43513000 CPU: 44754.6, 0.00920124/step Wall: 44754.6, 0.00920125/step, 16.5801 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43513000 1896.2888 10628.2267 6824.4367 86.8407 -81422.5471 709.2350 0.0000 0.0000 24408.8942 -36868.6251 310.1914 -61277.5193 -36700.7999 310.6374 72.7969 100.4875 352004.0533 15.1012 15.4693 PRESSURE: 43513500 -327.962 -443.247 -289.228 -443.247 -484.148 -82.9555 -289.228 -82.9555 52.5894 GPRESSURE: 43513500 -366.952 -206.718 -258.579 -310.312 -455.855 -61.1325 -274.925 68.6977 96.9424 PRESSAVG: 43513500 38.7438 0.247742 2.97174 0.247742 -30.0082 -15.5919 2.97174 -15.5919 -1.76785 GPRESSAVG: 43513500 40.8899 -0.0473076 4.86454 -1.15811 -30.9566 -16.86 3.76323 -15.5445 -3.04769 TIMING: 43513500 CPU: 44759.2, 0.00922968/step Wall: 44759.2, 0.00922968/step, 16.6301 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43513500 1903.1432 10502.0314 6900.6855 83.6832 -81590.5458 767.1510 0.0000 0.0000 24486.7831 -36947.0684 311.1812 -61433.8515 -36760.6816 311.4866 -253.1736 -241.9549 350835.3207 2.3226 2.2952 PRESSURE: 43514000 265.427 205.847 -14.6778 205.847 -143.675 -32.7813 -14.6778 -32.7813 -49.2092 GPRESSURE: 43514000 210.241 224.939 238.469 151.779 -117.449 -72.82 124.991 -18.5224 -32.8116 PRESSAVG: 43514000 -17.6025 -0.0822805 5.97906 -0.0822805 7.04397 33.051 5.97906 33.051 0.239393 GPRESSAVG: 43514000 -18.3916 -2.94103 6.80377 -0.226426 6.90803 33.9502 5.54559 32.2353 2.78574 TIMING: 43514000 CPU: 44763.8, 0.00920071/step Wall: 44763.8, 0.00920071/step, 16.5766 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43514000 1930.2909 10464.4195 6924.6258 92.9305 -81595.8032 699.7584 0.0000 0.0000 24495.2356 -36988.5425 311.2886 -61483.7782 -36809.6113 310.4934 24.1812 19.9934 350963.9447 -3.4397 -2.8993 PRESSURE: 43514500 -819.013 31.1337 355.532 31.1337 -549.287 -107.083 355.532 -107.083 -468.893 GPRESSURE: 43514500 -794.636 -77.8801 302.574 122.947 -481.533 -161.797 193.395 -193.004 -500.858 PRESSAVG: 43514500 7.11947 5.57079 51.6515 5.57079 11.1863 -2.82001 51.6515 -2.82001 -11.9151 GPRESSAVG: 43514500 8.33273 5.87773 51.5787 6.85743 11.3117 -1.39181 51.6037 -2.37062 -12.1523 TIMING: 43514500 CPU: 44768.4, 0.00919683/step Wall: 44768.4, 0.00919683/step, 16.5683 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43514500 1925.7307 10400.1459 6871.8736 94.0480 -81463.8259 507.9378 0.0000 0.0000 24396.8814 -37267.2085 310.0387 -61664.0898 -37096.5040 310.4050 -612.3977 -592.3424 350408.8690 2.1302 2.4974 LDB: ============= START OF LOAD BALANCING ============== 44770.9 LDB: ============== END OF LOAD BALANCING =============== 44770.9 LDB: =============== DONE WITH MIGRATION ================ 44770.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44771.2 LDB: Largest compute 3084 load 0.044246 is 13.4% of average load 0.329268 LDB: Average compute 0.011250 is 3.4% of average load 0.329268 LDB: TIME 44771.2 LOAD: AVG 0.329268 MAX 0.351832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44771.2 LOAD: AVG 0.329268 MAX 0.351832 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44771.2 LOAD: AVG 0.329268 MAX 0.34708 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44771.2 LDB: =============== DONE WITH MIGRATION ================ 44771.2 Info: useSync: 1 useProxySync: 0 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 -441.133 167.93 150.992 167.93 54.8046 54.9189 150.992 54.9189 -280.493 GPRESSURE: 43515000 -420.377 79.1036 141.072 110.328 150.427 -39.0316 41.514 -4.84536 -358.146 PRESSAVG: 43515000 -5.57876 5.56554 81.583 5.56554 78.408 63.6615 81.583 63.6615 23.1244 GPRESSAVG: 43515000 -6.67645 4.70996 81.8495 5.64906 78.2311 62.517 82.7114 62.7774 24.3648 TIMING: 43515000 CPU: 44773, 0.00921848/step Wall: 44773, 0.00921847/step, 16.6061 hours remaining, 3901.652344 MB of memory 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 1859.5435 10454.2184 6868.3081 83.4762 -81510.4422 649.0315 0.0000 0.0000 24394.2214 -37201.6430 310.0049 -61595.8644 -37022.0076 309.4046 -222.2736 -209.3655 351906.3086 31.9846 31.9732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43515000 PRESSURE: 43515500 -248.909 -192.468 23.3189 -192.468 354.734 -13.6793 23.3189 -13.6793 6.26889 GPRESSURE: 43515500 -248.207 -106.201 -42.7681 -75.282 421.266 -100.791 -96.8835 72.1182 67.5011 PRESSAVG: 43515500 -59.5741 14.4844 12.868 14.4844 19.2864 39.1855 12.868 39.1855 9.32098 GPRESSAVG: 43515500 -60.2125 15.0744 12.1814 15.0449 17.518 39.7568 13.0092 38.5053 10.3621 TIMING: 43515500 CPU: 44777.6, 0.00925964/step Wall: 44777.6, 0.00925965/step, 16.6789 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43515500 1882.8367 10342.1705 6881.4893 93.9650 -81687.2102 782.9419 0.0000 0.0000 24400.5339 -37303.2729 310.0852 -61703.8068 -37116.6537 308.8225 37.3646 80.1869 349312.8723 -10.3222 -10.7775 PRESSURE: 43516000 -300.675 -114.091 -196.259 -114.091 -280.036 -218.818 -196.259 -218.818 141.539 GPRESSURE: 43516000 -220.789 -189.907 -207.779 -24.7621 -279.694 -121.727 -216.643 -262.503 140.414 PRESSAVG: 43516000 -6.35971 -48.6066 31.5105 -48.6066 61.3884 -6.23201 31.5105 -6.23201 8.31653 GPRESSAVG: 43516000 -6.85254 -50.3863 29.9371 -47.188 58.9131 -6.5129 33.3561 -4.19484 6.62573 TIMING: 43516000 CPU: 44782.2, 0.00920552/step Wall: 44782.2, 0.00920552/step, 16.5802 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43516000 1869.5546 10392.8783 6843.5713 94.9262 -81365.0412 480.5721 0.0000 0.0000 24595.2486 -37088.2902 312.5596 -61683.5388 -36908.2929 310.1542 -146.3908 -120.0229 351497.9406 21.1151 19.5621 LDB: ============= START OF LOAD BALANCING ============== 44785.6 LDB: ============== END OF LOAD BALANCING =============== 44785.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44785.6 LDB: ============= START OF LOAD BALANCING ============== 44786 LDB: Largest compute 3084 load 0.042591 is 12.9% of average load 0.329681 LDB: Average compute 0.011243 is 3.4% of average load 0.329681 LDB: TIME 44786 LOAD: AVG 0.329681 MAX 0.353102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44786 LOAD: AVG 0.329681 MAX 0.353102 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44786 LOAD: AVG 0.329681 MAX 0.347348 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44786 LDB: =============== DONE WITH MIGRATION ================ 44786 Info: useSync: 1 useProxySync: 0 PRESSURE: 43516500 -74.0025 335.718 61.1421 335.718 -316.983 -33.5237 61.1421 -33.5237 -96.1936 GPRESSURE: 43516500 -45.8521 75.6931 -66.6705 139.114 -400.074 -94.4876 -54.9395 26.9019 18.104 PRESSAVG: 43516500 -31.9793 -11.4662 13.7085 -11.4662 -8.74268 9.78876 13.7085 9.78876 -19.3552 GPRESSAVG: 43516500 -33.512 -11.5195 12.3421 -10.7608 -9.64502 10.3868 15.5284 9.34087 -20.2609 TIMING: 43516500 CPU: 44786.8, 0.0092083/step Wall: 44786.8, 0.0092083/step, 16.5839 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43516500 1901.2913 10503.2670 6885.2341 98.8902 -81229.6101 438.9974 0.0000 0.0000 24286.7564 -37115.1736 308.6393 -61401.9301 -36939.3297 310.5126 -162.3930 -142.6073 352513.8089 -20.0257 -21.1393 PRESSURE: 43517000 139.743 400.014 -133.228 400.014 -482.593 25.2556 -133.228 25.2556 292.961 GPRESSURE: 43517000 127.961 395.872 -315.36 535.799 -397.408 90.0813 -24.5096 4.7644 313.025 PRESSAVG: 43517000 -52.5292 35.6486 123.995 35.6486 42.514 13.7974 123.995 13.7974 9.24506 GPRESSAVG: 43517000 -52.4782 34.546 124.83 34.9333 42.9351 13.251 123.537 14.204 9.52832 TIMING: 43517000 CPU: 44791.4, 0.00918196/step Wall: 44791.4, 0.00918196/step, 16.5352 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43517000 1940.8209 10557.5338 6867.7526 90.5752 -81531.0626 793.7636 0.0000 0.0000 24500.6391 -36779.9774 311.3573 -61280.6165 -36611.2478 310.8425 -16.6296 14.5262 350789.4632 -0.2567 -0.0049 PRESSURE: 43517500 -14.0098 -153.551 -111.694 -153.551 296.775 -43.7398 -111.694 -43.7398 260.162 GPRESSURE: 43517500 75.0484 -291.409 -21.8278 -6.56915 291.849 103.765 -85.5922 -117.732 213.674 PRESSAVG: 43517500 10.9204 27.5649 -4.20593 27.5649 3.57191 -8.13694 -4.20593 -8.13694 -28.9949 GPRESSAVG: 43517500 10.6832 27.0886 -2.79452 26.5189 2.95921 -6.57788 -5.20849 -9.11218 -27.7583 TIMING: 43517500 CPU: 44796, 0.00914205/step Wall: 44796, 0.00914205/step, 16.462 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43517500 1901.9108 10509.0512 6940.5597 95.1611 -81387.6851 763.0394 0.0000 0.0000 24560.7138 -36617.2490 312.1207 -61177.9628 -36443.8429 311.9561 180.9758 193.5238 350369.0583 -4.8342 -4.7053 LDB: ============= START OF LOAD BALANCING ============== 44800.3 LDB: ============== END OF LOAD BALANCING =============== 44800.3 LDB: =============== DONE WITH MIGRATION ================ 44800.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44800.7 LDB: Largest compute 454 load 0.042436 is 12.9% of average load 0.329332 LDB: Average compute 0.011222 is 3.4% of average load 0.329332 LDB: TIME 44800.7 LOAD: AVG 0.329332 MAX 0.355291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44800.7 LOAD: AVG 0.329332 MAX 0.355291 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44800.7 LOAD: AVG 0.329332 MAX 0.346987 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44800.7 LDB: =============== DONE WITH MIGRATION ================ 44800.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43518000 -559.705 -91.2479 78.2587 -91.2479 -211.622 73.1171 78.2587 73.1171 139.485 GPRESSURE: 43518000 -549.128 -109.808 102.628 -249.495 -139.842 92.7272 202.978 107.805 59.4052 PRESSAVG: 43518000 38.1957 38.5637 8.71381 38.5637 -54.0722 -0.66007 8.71381 -0.66007 17.4309 GPRESSAVG: 43518000 39.4822 37.6936 8.47288 38.4545 -53.3809 -0.417013 8.9527 -0.39979 18.7147 TIMING: 43518000 CPU: 44800.6, 0.00918248/step Wall: 44800.6, 0.00918248/step, 16.5336 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43518000 1887.3215 10459.7933 6882.1365 95.3414 -81008.5113 342.1992 0.0000 0.0000 24545.9329 -36795.7865 311.9329 -61341.7194 -36611.9515 312.2102 -210.6144 -209.8551 350403.4408 0.5182 1.6053 PRESSURE: 43518500 302.738 14.1413 -147.47 14.1413 -470.645 40.9792 -147.47 40.9792 56.7112 GPRESSURE: 43518500 396.008 -139.355 -89.1525 -21.049 -478.366 167.929 -6.65417 50.9916 43.657 PRESSAVG: 43518500 -36.6233 41.4791 32.0917 41.4791 19.3515 -19.317 32.0917 -19.317 19.5635 GPRESSAVG: 43518500 -37.3826 43.5396 31.236 45.13 19.5978 -20.9346 32.5182 -18.7702 18.0245 TIMING: 43518500 CPU: 44805.2, 0.00916142/step Wall: 44805.2, 0.00916141/step, 16.4944 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43518500 1917.4513 10389.0031 6904.4961 92.0029 -81365.5759 851.6776 0.0000 0.0000 24511.4661 -36699.4788 311.4949 -61210.9449 -36509.8488 311.4141 -37.0652 -12.9004 351858.2338 0.7639 0.0799 PRESSURE: 43519000 19.2075 13.8425 195.827 13.8425 254.512 -307.012 195.827 -307.012 185.568 GPRESSURE: 43519000 -32.0101 90.1943 82.905 114.773 248.638 -139.756 31.9578 -235.293 259.439 PRESSAVG: 43519000 -32.6616 -17.6948 3.95118 -17.6948 12.7051 -23.0925 3.95118 -23.0925 -0.827812 GPRESSAVG: 43519000 -31.3213 -18.1058 3.73471 -18.4383 12.3192 -24.2185 4.73107 -22.9225 0.198683 TIMING: 43519000 CPU: 44809.8, 0.00923566/step Wall: 44809.8, 0.00923566/step, 16.6268 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43519000 1890.1836 10508.5401 6872.8278 94.3914 -81566.4981 754.6739 0.0000 0.0000 24584.5874 -36861.2939 312.4241 -61445.8813 -36683.4435 311.3720 153.0962 158.6889 350379.0098 -6.9281 -6.2678 LDB: ============= START OF LOAD BALANCING ============== 44815 LDB: ============== END OF LOAD BALANCING =============== 44815 LDB: =============== DONE WITH MIGRATION ================ 44815 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44815.4 LDB: Largest compute 3084 load 0.046445 is 14.1% of average load 0.328529 LDB: Average compute 0.011228 is 3.4% of average load 0.328529 LDB: TIME 44815.4 LOAD: AVG 0.328529 MAX 0.357039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44815.4 LOAD: AVG 0.328529 MAX 0.357039 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44815.4 LOAD: AVG 0.328529 MAX 0.346264 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44815.4 LDB: =============== DONE WITH MIGRATION ================ 44815.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43519500 413.906 -241.791 -15.8776 -241.791 182.872 59.4972 -15.8776 59.4972 -19.1773 GPRESSURE: 43519500 363.178 -319.261 -69.2558 -145.731 182.959 50.5836 -69.9572 246.193 105.581 PRESSAVG: 43519500 -22.6556 26.8085 -1.75067 26.8085 -47.5545 10.292 -1.75067 10.292 -6.65537 GPRESSAVG: 43519500 -23.6794 25.3591 -1.9248 29.9801 -48.2609 8.88287 -2.47936 10.8415 -8.68412 TIMING: 43519500 CPU: 44814.4, 0.00921322/step Wall: 44814.4, 0.00921322/step, 16.5851 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43519500 1908.8993 10443.1340 6913.2511 81.1979 -81363.7444 662.7983 0.0000 0.0000 24211.1975 -37143.2664 307.6790 -61354.4639 -36967.9312 309.3674 192.5335 217.2393 350363.5579 -25.6218 -26.8748 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 124.365 -206.55 -209.949 -206.55 519.817 -119.711 -209.949 -119.711 390.377 GPRESSURE: 43520000 103.36 14.0023 -283.737 -53.2658 426.911 -48.977 -60.2779 13.3384 526.976 PRESSAVG: 43520000 -1.28889 15.877 -33.7524 15.877 17.408 18.0652 -33.7524 18.0652 -9.14076 GPRESSAVG: 43520000 -0.971863 15.723 -35.5251 15.2898 17.7659 20.1855 -35.5202 17.1859 -9.37441 TIMING: 43520000 CPU: 44819, 0.00926016/step Wall: 44819, 0.00926016/step, 16.6683 hours remaining, 3901.652344 MB of memory 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 1893.4085 10372.8703 6837.3817 92.0945 -81418.8406 612.6906 0.0000 0.0000 24365.1368 -37245.2584 309.6353 -61610.3951 -37072.4959 309.9104 344.8531 352.4157 350571.3678 2.3261 2.4732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43520000 PRESSURE: 43520500 -370.177 69.7092 32.196 69.7092 133.026 56.8755 32.196 56.8755 498.396 GPRESSURE: 43520500 -251.022 -37.3605 -156.978 68.9032 173.396 23.4764 140.742 88.8051 408.785 PRESSAVG: 43520500 26.4829 22.8234 -28.1162 22.8234 -2.93381 -18.1227 -28.1162 -18.1227 -18.8762 GPRESSAVG: 43520500 26.4571 23.3104 -28.1256 23.9193 -0.528486 -17.5947 -28.888 -16.9417 -20.6991 TIMING: 43520500 CPU: 44823.6, 0.00921737/step Wall: 44823.6, 0.00921737/step, 16.59 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43520500 1934.8041 10481.6582 6905.8892 83.7915 -81360.7515 533.4533 0.0000 0.0000 24521.5415 -36899.6137 311.6229 -61421.1552 -36724.6393 310.8768 87.0816 110.3864 350397.3607 1.5576 1.7432 LDB: ============= START OF LOAD BALANCING ============== 44829.8 LDB: ============== END OF LOAD BALANCING =============== 44829.8 LDB: =============== DONE WITH MIGRATION ================ 44829.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44830.1 LDB: Largest compute 3084 load 0.042209 is 12.8% of average load 0.328766 LDB: Average compute 0.011224 is 3.4% of average load 0.328766 LDB: TIME 44830.1 LOAD: AVG 0.328766 MAX 0.356264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44830.1 LOAD: AVG 0.328766 MAX 0.356264 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44830.1 LOAD: AVG 0.328766 MAX 0.346554 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44830.1 LDB: =============== DONE WITH MIGRATION ================ 44830.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43521000 143.19 -298.281 62.776 -298.281 -466.744 169.426 62.776 169.426 404.938 GPRESSURE: 43521000 364.904 -210.982 12.1938 -273.741 -489.811 279.393 156.904 336.034 259.77 PRESSAVG: 43521000 -52.7565 50.6355 0.541518 50.6355 17.7133 -39.922 0.541518 -39.922 -15.5052 GPRESSAVG: 43521000 -53.4697 51.6365 -0.29527 50.0717 16.5004 -40.2218 2.02747 -39.3247 -14.7967 TIMING: 43521000 CPU: 44828.2, 0.0091851/step Wall: 44828.2, 0.0091851/step, 16.5306 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43521000 1880.0010 10413.5880 6899.8270 95.1573 -81624.0489 492.1015 0.0000 0.0000 24677.8588 -37165.5154 313.6094 -61843.3742 -36978.5579 311.2201 27.1277 44.9546 349740.8575 -16.8495 -17.2554 PRESSURE: 43521500 100.877 -220.89 -162.315 -220.89 -156.573 -126.262 -162.315 -126.262 -354.25 GPRESSURE: 43521500 180.254 -167.359 -141.891 28.8546 -303.386 99.6115 12.4329 -58.3557 -240.103 PRESSAVG: 43521500 4.43396 -20.2195 45.0329 -20.2195 -66.5383 -22.7858 45.0329 -22.7858 -14.8841 GPRESSAVG: 43521500 3.55068 -21.3481 45.4391 -19.5863 -67.052 -23.1875 46.5347 -21.9963 -14.8143 TIMING: 43521500 CPU: 44832.9, 0.00932999/step Wall: 44832.9, 0.00932999/step, 16.7901 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43521500 1931.2878 10445.8266 6827.0043 96.3863 -81470.2842 710.9542 0.0000 0.0000 24411.6494 -37047.1756 310.2264 -61458.8250 -36873.8892 310.1981 -136.6484 -121.0783 350355.6252 -25.6628 -26.1052 PRESSURE: 43522000 -62.9114 256.525 124.681 256.525 -673.433 -475.52 124.681 -475.52 -568.149 GPRESSURE: 43522000 83.0243 116.116 87.4015 261.288 -581.165 -280.409 71.5992 -453.489 -743.919 PRESSAVG: 43522000 -20.6422 -2.40027 38.8517 -2.40027 21.7088 -43.818 38.8517 -43.818 31.4766 GPRESSAVG: 43522000 -20.3082 -1.90631 39.7429 -2.41757 19.6352 -45.8324 39.9606 -42.7542 30.708 TIMING: 43522000 CPU: 44837.5, 0.00927667/step Wall: 44837.5, 0.00927667/step, 16.6929 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43522000 1830.7078 10330.1309 6878.2549 93.0513 -81080.0533 410.3119 0.0000 0.0000 24088.9912 -37448.6054 306.1260 -61537.5965 -37277.2528 309.1726 -434.8312 -414.0198 349541.4899 10.8477 10.0116 PRESSURE: 43522500 -385.286 -91.4142 -236.137 -91.4142 -372.75 -185.249 -236.137 -185.249 65.8868 GPRESSURE: 43522500 -388.966 -33.6794 -248.4 -76.5867 -259.433 -283.055 -320.416 -194.43 24.7555 PRESSAVG: 43522500 -11.1363 -18.9982 -30.5197 -18.9982 28.5506 -32.9735 -30.5197 -32.9735 2.89967 GPRESSAVG: 43522500 -12.0938 -18.8201 -31.3545 -18.0938 27.8563 -29.7323 -30.7745 -31.9541 2.86299 TIMING: 43522500 CPU: 44842.1, 0.00922044/step Wall: 44842.1, 0.00922044/step, 16.5904 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43522500 1890.7149 10395.7882 6870.6065 97.2062 -81309.7911 512.4056 0.0000 0.0000 24480.3708 -37062.6989 311.0997 -61543.0697 -36875.9772 309.8543 -230.7166 -207.8812 350006.5002 6.7713 6.2085 LDB: ============= START OF LOAD BALANCING ============== 44844.6 LDB: ============== END OF LOAD BALANCING =============== 44844.6 LDB: =============== DONE WITH MIGRATION ================ 44844.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44845 LDB: Largest compute 3083 load 0.044571 is 13.6% of average load 0.328109 LDB: Average compute 0.011218 is 3.4% of average load 0.328109 LDB: TIME 44845 LOAD: AVG 0.328109 MAX 0.361964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44845 LOAD: AVG 0.328109 MAX 0.361964 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44845 LOAD: AVG 0.328109 MAX 0.345798 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44845 LDB: =============== DONE WITH MIGRATION ================ 44845 Info: useSync: 1 useProxySync: 0 PRESSURE: 43523000 7.27671 84.5068 -278.228 84.5068 225.691 131.917 -278.228 131.917 546.675 GPRESSURE: 43523000 126.687 43.1361 -184.524 -58.6294 193.996 84.1463 35.4224 -92.0519 513.311 PRESSAVG: 43523000 -24.8923 -25.2746 -22.1323 -25.2746 51.7402 -40.0183 -22.1323 -40.0183 -0.280528 GPRESSAVG: 43523000 -23.418 -24.3455 -21.0409 -25.3751 50.7281 -39.2141 -19.6264 -38.2319 -0.855364 TIMING: 43523000 CPU: 44846.8, 0.00924579/step Wall: 44846.8, 0.00924579/step, 16.6347 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43523000 1929.8559 10289.2695 6914.5230 94.5148 -81544.9761 827.3116 0.0000 0.0000 24449.0948 -37040.4065 310.7023 -61489.5013 -36858.9905 310.9682 259.8806 277.9977 350462.6308 8.8558 8.8182 PRESSURE: 43523500 183.144 -95.1859 188.408 -95.1859 -212.915 -165.669 188.408 -165.669 496.302 GPRESSURE: 43523500 204.214 71.0977 288.191 157.424 -181.174 -161.831 10.3539 -98.5849 543.908 PRESSAVG: 43523500 -39.3103 -32.4119 -46.7409 -32.4119 65.2553 -50.7083 -46.7409 -50.7083 31.2329 GPRESSAVG: 43523500 -40.6385 -31.3917 -45.8213 -32.7466 64.6363 -50.6008 -48.7041 -49.5772 32.1427 TIMING: 43523500 CPU: 44851.4, 0.00920724/step Wall: 44851.4, 0.00920724/step, 16.5641 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43523500 1951.8287 10427.3857 6835.5930 87.1447 -81468.9239 590.8624 0.0000 0.0000 24377.6092 -37198.5003 309.7938 -61576.1095 -37016.2202 310.0874 155.5103 188.9829 349261.9548 19.0593 18.7135 PRESSURE: 43524000 -32.1172 -270.328 89.0488 -270.328 49.4969 15.1813 89.0488 15.1813 -217.746 GPRESSURE: 43524000 -134.085 -237.209 -49.3713 -194.774 62.8717 -19.7741 44.8064 -31.7951 -43.0806 PRESSAVG: 43524000 -24.5527 -18.1637 -40.3557 -18.1637 40.1837 -89.909 -40.3557 -89.909 -19.9183 GPRESSAVG: 43524000 -25.7019 -21.0105 -42.8271 -19.8875 39.1656 -89.5996 -38.8033 -91.357 -21.422 TIMING: 43524000 CPU: 44856, 0.00923916/step Wall: 44856, 0.00923916/step, 16.6202 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43524000 1923.3070 10387.5569 6933.2385 93.8915 -81211.4061 400.0255 0.0000 0.0000 24476.5091 -36996.8776 311.0507 -61473.3867 -36818.9046 310.3653 -66.7887 -38.0979 350305.7130 -1.4291 -2.6528 LDB: ============= START OF LOAD BALANCING ============== 44859.4 LDB: ============== END OF LOAD BALANCING =============== 44859.4 LDB: =============== DONE WITH MIGRATION ================ 44859.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44859.7 LDB: Largest compute 3083 load 0.042290 is 12.8% of average load 0.329203 LDB: Average compute 0.011252 is 3.4% of average load 0.329203 LDB: TIME 44859.7 LOAD: AVG 0.329203 MAX 0.353668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44859.7 LOAD: AVG 0.329203 MAX 0.353668 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44859.7 LOAD: AVG 0.329203 MAX 0.347059 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44859.7 LDB: =============== DONE WITH MIGRATION ================ 44859.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43524500 816.261 35.9719 311.601 35.9719 43.6184 242.688 311.601 242.688 129.959 GPRESSURE: 43524500 726.681 51.5472 147.678 101.873 153.401 184.66 402.23 151.347 159.962 PRESSAVG: 43524500 1.52924 -9.11034 -46.0799 -9.11034 -2.56895 -48.0912 -46.0799 -48.0912 9.81294 GPRESSAVG: 43524500 2.02838 -10.5238 -45.9425 -9.84117 -3.33728 -49.6438 -47.6074 -49.1253 9.83558 TIMING: 43524500 CPU: 44860.6, 0.00926896/step Wall: 44860.6, 0.00926896/step, 16.6725 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43524500 1899.0570 10476.2951 6887.0048 93.0436 -81823.2090 789.5563 0.0000 0.0000 24379.3591 -37298.8932 309.8161 -61678.2523 -37130.1901 309.4391 329.9461 346.6816 348851.8349 2.9244 2.8422 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 -650.651 23.0226 206.582 23.0226 370.756 259.72 206.582 259.72 -105.662 GPRESSURE: 43525000 -453.937 74.1737 320.678 -6.70166 276.448 153.887 156.807 315.264 -110.553 PRESSAVG: 43525000 -18.0498 18.7946 -41.3873 18.7946 16.8888 -43.8006 -41.3873 -43.8006 29.2971 GPRESSAVG: 43525000 -18.1915 18.6202 -41.4352 17.6912 18.4507 -43.0091 -41.9766 -45.5977 29.0963 TIMING: 43525000 CPU: 44865.3, 0.00928077/step Wall: 44865.3, 0.00928076/step, 16.6925 hours remaining, 3901.652344 MB of memory 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 1905.0726 10409.6489 6917.5576 85.5732 -81118.8148 319.9839 0.0000 0.0000 24446.8656 -37034.1129 310.6739 -61480.9785 -36854.7121 309.9060 -128.5190 -96.0139 351741.6326 9.3787 9.7851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43525000 PRESSURE: 43525500 -572.828 -527.719 365.992 -527.719 72.4519 149.139 365.992 149.139 -674.15 GPRESSURE: 43525500 -389.814 -504.565 272.748 -379.705 7.64325 203.476 289.371 128.971 -752.976 PRESSAVG: 43525500 10.0839 46.177 -13.3521 46.177 47.0227 32.7957 -13.3521 32.7957 -9.93134 GPRESSAVG: 43525500 10.8319 44.1215 -14.8512 46.5685 47.2242 32.6254 -11.9661 32.8832 -9.28095 TIMING: 43525500 CPU: 44869.9, 0.00928127/step Wall: 44869.9, 0.00928127/step, 16.6921 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43525500 1898.3705 10524.1730 6860.5961 104.6238 -81527.8399 433.9261 0.0000 0.0000 24573.4697 -37132.6808 312.2829 -61706.1505 -36945.4040 310.2889 -391.5086 -378.3821 350779.6937 15.7251 16.2584 LDB: ============= START OF LOAD BALANCING ============== 44874.2 LDB: ============== END OF LOAD BALANCING =============== 44874.2 LDB: =============== DONE WITH MIGRATION ================ 44874.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44874.6 LDB: Largest compute 3084 load 0.046743 is 14.2% of average load 0.330004 LDB: Average compute 0.011249 is 3.4% of average load 0.330004 LDB: TIME 44874.6 LOAD: AVG 0.330004 MAX 0.359196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44874.6 LOAD: AVG 0.330004 MAX 0.359196 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44874.6 LOAD: AVG 0.330004 MAX 0.347714 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44874.6 LDB: =============== DONE WITH MIGRATION ================ 44874.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43526000 -462.182 130.563 -68.568 130.563 -233.756 141.68 -68.568 141.68 -211.033 GPRESSURE: 43526000 -474.344 205.828 -2.53813 61.3492 -208.853 72.6613 -158.625 25.0632 -173.607 PRESSAVG: 43526000 0.699037 3.21178 26.498 3.21178 14.6558 -52.8181 26.498 -52.8181 9.38741 GPRESSAVG: 43526000 -0.895373 4.50123 26.225 2.20887 13.9624 -52.4296 27.6396 -53.935 8.84555 TIMING: 43526000 CPU: 44874.5, 0.0092443/step Wall: 44874.5, 0.0092443/step, 16.6243 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43526000 1950.5841 10553.6483 6918.3642 98.9650 -81448.4567 480.9845 0.0000 0.0000 24270.7956 -37175.1149 308.4364 -61445.9105 -36998.5592 309.6699 -302.3238 -285.6013 349679.4384 8.2474 7.3042 PRESSURE: 43526500 -95.881 -32.156 91.0129 -32.156 -278.189 -115.68 91.0129 -115.68 286.832 GPRESSURE: 43526500 -135.877 122.967 -41.0529 56.5037 -232.409 -42.0253 129.155 -130.922 337.092 PRESSAVG: 43526500 -9.3729 -17.346 -38.8231 -17.346 46.27 -4.91412 -38.8231 -4.91412 5.31066 GPRESSAVG: 43526500 -8.7911 -15.6467 -39.0715 -15.7221 47.7955 -4.79641 -39.5157 -5.95982 4.70208 TIMING: 43526500 CPU: 44879.2, 0.00928728/step Wall: 44879.2, 0.00928728/step, 16.7003 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43526500 1877.3724 10566.4697 6880.6237 92.1158 -81633.0667 715.5465 0.0000 0.0000 24495.6134 -37005.3253 311.2934 -61500.9387 -36820.8496 310.9675 -29.0795 -10.3979 349554.2884 14.0693 14.5688 PRESSURE: 43527000 -56.4947 29.016 -65.0619 29.016 0.860715 -138.64 -65.0619 -138.64 -143.134 GPRESSURE: 43527000 -49.082 -80.5155 -137.505 42.045 182.406 -78.7931 16.179 -94.5258 -235.191 PRESSAVG: 43527000 -25.3239 -24.9115 17.0739 -24.9115 2.45403 -57.913 17.0739 -57.913 11.7078 GPRESSAVG: 43527000 -24.2563 -25.7346 16.9515 -23.0982 2.61718 -57.0798 17.6939 -58.9711 11.5712 TIMING: 43527000 CPU: 44883.8, 0.00922604/step Wall: 44883.8, 0.00922605/step, 16.5889 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43527000 1852.3018 10363.8476 6955.5815 89.2346 -81330.5815 532.1962 0.0000 0.0000 24220.7652 -37316.6546 307.8006 -61537.4197 -37140.8452 309.6259 -66.2561 -33.9558 350316.4747 -3.7207 -3.3560 LDB: ============= START OF LOAD BALANCING ============== 44889 LDB: ============== END OF LOAD BALANCING =============== 44889 LDB: =============== DONE WITH MIGRATION ================ 44889 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44889.4 LDB: Largest compute 282 load 0.041296 is 12.6% of average load 0.327102 LDB: Average compute 0.011184 is 3.4% of average load 0.327102 LDB: TIME 44889.4 LOAD: AVG 0.327102 MAX 0.353223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44889.4 LOAD: AVG 0.327102 MAX 0.353223 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44889.4 LOAD: AVG 0.327102 MAX 0.344764 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44889.4 LDB: =============== DONE WITH MIGRATION ================ 44889.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43527500 -119.906 -240.542 351.395 -240.542 -47.7699 519.201 351.395 519.201 24.3659 GPRESSURE: 43527500 -114.696 -103.402 306.894 -161.444 66.909 441.133 487.468 426.892 -34.5012 PRESSAVG: 43527500 -72.8766 -34.7342 8.18787 -34.7342 -15.1456 6.11501 8.18787 6.11501 4.36956 GPRESSAVG: 43527500 -74.1496 -35.4993 7.40952 -36.5554 -16.9087 6.44591 8.93173 7.7042 3.81416 TIMING: 43527500 CPU: 44888.4, 0.00923856/step Wall: 44888.4, 0.00923856/step, 16.6102 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43527500 1888.5975 10542.5634 6872.9793 87.9247 -81167.5273 577.9010 0.0000 0.0000 24285.3776 -36912.1837 308.6217 -61197.5613 -36735.2208 309.5371 -47.7700 -27.4295 351489.1240 -27.8842 -29.0814 PRESSURE: 43528000 -308.183 110.166 1.37221 110.166 208.109 -421.673 1.37221 -421.673 -505.06 GPRESSURE: 43528000 -329.207 77.8579 44.3898 172.951 172.017 -374.232 5.92862 -432.917 -408.298 PRESSAVG: 43528000 -2.74068 -4.83176 31.993 -4.83176 54.7139 -71.8034 31.993 -71.8034 -9.7056 GPRESSAVG: 43528000 -3.35507 -5.9787 31.0524 -6.2761 53.8319 -70.9224 31.567 -71.6873 -7.23959 TIMING: 43528000 CPU: 44893, 0.00919435/step Wall: 44893, 0.00919435/step, 16.5294 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43528000 1909.8434 10452.1395 6955.9101 93.8154 -81497.0175 718.3636 0.0000 0.0000 24385.3766 -36981.5690 309.8925 -61366.9455 -36802.9453 310.4103 -201.7112 -188.4959 349693.2503 14.0892 14.4124 PRESSURE: 43528500 -187.854 185.667 -33.5584 185.667 507.815 151.096 -33.5584 151.096 45.4414 GPRESSURE: 43528500 -16.6915 165.876 -44.6161 83.2109 412.424 278.885 85.5878 122.872 60.1016 PRESSAVG: 43528500 -26.2752 53.4535 12.2541 53.4535 58.5389 -80.7629 12.2541 -80.7629 16.4299 GPRESSAVG: 43528500 -24.2168 53.3102 12.5233 53.3448 57.6452 -80.9009 12.6786 -81.3416 14.8152 TIMING: 43528500 CPU: 44897.6, 0.00926096/step Wall: 44897.6, 0.00926096/step, 16.6479 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43528500 1913.5851 10245.7877 6931.8754 98.6223 -81495.2310 630.8582 0.0000 0.0000 24476.4404 -37198.0620 311.0498 -61674.5024 -37016.7397 310.9499 121.8007 151.9445 349584.0451 16.2312 16.0812 LDB: ============= START OF LOAD BALANCING ============== 44903.8 LDB: ============== END OF LOAD BALANCING =============== 44903.8 LDB: =============== DONE WITH MIGRATION ================ 44903.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44904.2 LDB: Largest compute 3083 load 0.045227 is 13.8% of average load 0.327882 LDB: Average compute 0.011251 is 3.4% of average load 0.327882 LDB: TIME 44904.2 LOAD: AVG 0.327882 MAX 0.359256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44904.2 LOAD: AVG 0.327882 MAX 0.359256 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44904.2 LOAD: AVG 0.327882 MAX 0.345714 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44904.2 LDB: =============== DONE WITH MIGRATION ================ 44904.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43529000 -285.278 226.09 367.776 226.09 -214.079 78.9974 367.776 78.9974 -147.54 GPRESSURE: 43529000 -132.475 31.3634 421.384 109.392 -178.742 -34.5238 275.61 -79.4759 -232.234 PRESSAVG: 43529000 -50.8212 17.6436 -18.3129 17.6436 35.8472 -25.2528 -18.3129 -25.2528 10.7927 GPRESSAVG: 43529000 -52.9995 15.8678 -17.5006 16.5874 35.8218 -23.0778 -18.8802 -26.2592 11.3485 TIMING: 43529000 CPU: 44902.3, 0.00929362/step Wall: 44902.3, 0.00929362/step, 16.7053 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43529000 1903.3871 10553.5639 6914.9545 85.2073 -81415.4645 510.9819 0.0000 0.0000 24392.6028 -37054.7669 309.9844 -61447.3698 -36881.0289 309.8353 -215.6323 -181.1507 349428.3476 -1.3938 -1.9431 PRESSURE: 43529500 408.51 -351.181 -69.9658 -351.181 294.091 71.7754 -69.9658 71.7754 -142.515 GPRESSURE: 43529500 370.12 -170.351 -48.5141 -165.576 303.66 118.011 -106.89 -64.9057 -99.7525 PRESSAVG: 43529500 -49.3906 8.97078 1.16738 8.97078 44.9697 -39.6121 1.16738 -39.6121 17.5395 GPRESSAVG: 43529500 -50.5257 7.76611 -1.39935 8.3184 46.5098 -39.7686 -1.06864 -38.5705 16.3268 TIMING: 43529500 CPU: 44906.9, 0.00926556/step Wall: 44906.9, 0.00926556/step, 16.6536 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43529500 1872.7156 10397.1323 6921.3284 84.9823 -81641.3740 609.0067 0.0000 0.0000 24551.9166 -37204.2922 312.0090 -61756.2087 -37025.5672 309.7837 186.6952 191.3425 349528.8229 4.3729 4.1036 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 -187.063 231.048 -320.836 231.048 -432.18 156.398 -320.836 156.398 -374.203 GPRESSURE: 43530000 -216.36 204.234 -322.612 323.754 -456.031 112.525 -170.235 127.328 -284.575 PRESSAVG: 43530000 -36.0194 -47.7755 29.9982 -47.7755 64.0934 -1.4251 29.9982 -1.4251 9.58733 GPRESSAVG: 43530000 -35.1965 -48.7572 29.183 -46.7591 62.7795 -0.925963 30.3436 -0.630447 10.0465 TIMING: 43530000 CPU: 44911.6, 0.00933705/step Wall: 44911.6, 0.00933705/step, 16.7807 hours remaining, 3901.652344 MB of memory 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 1945.1476 10531.6318 6899.4191 84.4657 -81415.7121 669.5510 0.0000 0.0000 24395.8406 -36889.6562 310.0255 -61285.4968 -36710.2959 310.4378 -331.1488 -318.9885 349502.0035 12.5538 12.5431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43530000 PRESSURE: 43530500 -611.838 83.5626 -145.148 83.5626 -641.676 318.545 -145.148 318.545 -399.242 GPRESSURE: 43530500 -642.788 233.148 -261.354 21.0741 -511.072 355.42 80.3883 282.871 -486.818 PRESSAVG: 43530500 -19.4111 -3.44131 1.84505 -3.44131 21.294 -60.6588 1.84505 -60.6588 6.4932 GPRESSAVG: 43530500 -17.5301 -2.66908 3.22446 -5.40302 20.9037 -60.6513 2.23637 -59.3932 6.24471 TIMING: 43530500 CPU: 44916.2, 0.00925215/step Wall: 44916.2, 0.00925215/step, 16.6269 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43530500 1865.6003 10455.9649 6834.5585 108.1588 -81180.1743 415.4595 0.0000 0.0000 24539.3879 -36961.0444 311.8497 -61500.4323 -36775.6500 311.2664 -550.9189 -546.8927 351704.9993 2.7921 3.2061 LDB: ============= START OF LOAD BALANCING ============== 44918.7 LDB: ============== END OF LOAD BALANCING =============== 44918.7 LDB: =============== DONE WITH MIGRATION ================ 44918.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44919 LDB: Largest compute 1084 load 0.041118 is 12.5% of average load 0.328515 LDB: Average compute 0.011200 is 3.4% of average load 0.328515 LDB: TIME 44919 LOAD: AVG 0.328515 MAX 0.352478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44919 LOAD: AVG 0.328515 MAX 0.352478 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44919 LOAD: AVG 0.328515 MAX 0.346376 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44919.1 LDB: =============== DONE WITH MIGRATION ================ 44919.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43531000 -333.915 -56.5813 -83.6598 -56.5813 -422.43 -119.563 -83.6598 -119.563 569.93 GPRESSURE: 43531000 -434.982 -96.7011 -51.142 84.5745 -271.814 -165.913 -107.573 -81.8508 497.062 PRESSAVG: 43531000 -22.7792 -35.848 -54.0663 -35.848 13.0304 6.26936 -54.0663 6.26936 13.9057 GPRESSAVG: 43531000 -24.0137 -35.6123 -55.0291 -35.0239 13.0239 8.32336 -54.9253 5.32309 15.657 TIMING: 43531000 CPU: 44920.9, 0.00929101/step Wall: 44920.9, 0.00929101/step, 16.6954 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43531000 1888.8487 10362.8878 6874.1510 76.7754 -81179.1353 333.9249 0.0000 0.0000 24482.7027 -37159.8449 311.1294 -61642.5476 -36979.7606 309.9678 -62.1384 -69.9113 349437.7816 1.3856 1.5557 PRESSURE: 43531500 316.614 -182.383 97.2108 -182.383 -239.605 132.953 97.2108 132.953 243.045 GPRESSURE: 43531500 202.81 -142.539 202.153 -109.696 -63.892 278.775 56.6584 -3.60424 154.321 PRESSAVG: 43531500 18.7935 -55.3865 68.5764 -55.3865 -16.3211 -27.2568 68.5764 -27.2568 2.56664 GPRESSAVG: 43531500 20.0151 -55.0784 66.52 -57.0016 -17.8027 -26.3332 67.7327 -25.1472 1.82324 TIMING: 43531500 CPU: 44925.5, 0.00925186/step Wall: 44925.5, 0.00925185/step, 16.6238 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43531500 1871.1842 10440.6897 6915.0687 87.7939 -81336.2128 657.4168 0.0000 0.0000 24440.1381 -36923.9214 310.5885 -61364.0595 -36749.0176 311.6349 106.6844 97.7463 349697.6829 1.6797 1.3452 PRESSURE: 43532000 -127.983 -34.8516 384.236 -34.8516 -360.103 -4.02471 384.236 -4.02471 749.531 GPRESSURE: 43532000 -274.335 -112.918 395.645 -3.84359 -104.802 18.2547 431.704 -142.715 670.414 PRESSAVG: 43532000 17.1555 -34.3466 91.4986 -34.3466 -1.08065 -8.07727 91.4986 -8.07727 -3.02894 GPRESSAVG: 43532000 15.7564 -30.8675 90.9858 -34.1717 -1.08172 -8.01879 90.1031 -5.8864 -2.21766 TIMING: 43532000 CPU: 44930.1, 0.00924973/step Wall: 44930.1, 0.00924974/step, 16.6187 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43532000 1875.0066 10495.3714 6964.7792 84.8754 -81610.3641 710.7007 0.0000 0.0000 24259.3064 -37220.3244 308.2904 -61479.6308 -37039.9468 310.3896 87.1482 97.0924 350096.7779 4.3487 4.1523 LDB: ============= START OF LOAD BALANCING ============== 44933.5 LDB: ============== END OF LOAD BALANCING =============== 44933.5 LDB: =============== DONE WITH MIGRATION ================ 44933.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44933.9 LDB: Largest compute 3084 load 0.043381 is 13.2% of average load 0.327933 LDB: Average compute 0.011236 is 3.4% of average load 0.327933 LDB: TIME 44933.9 LOAD: AVG 0.327933 MAX 0.361686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44933.9 LOAD: AVG 0.327933 MAX 0.361686 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44933.9 LOAD: AVG 0.327933 MAX 0.345602 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44933.9 LDB: =============== DONE WITH MIGRATION ================ 44933.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43532500 164.414 28.6804 179.984 28.6804 157.357 -156.868 179.984 -156.868 88.8833 GPRESSURE: 43532500 162.952 -41.0446 40.825 -134.514 221.622 -246.217 353.059 -162.849 125.403 PRESSAVG: 43532500 -41.1948 -19.9932 80.0055 -19.9932 9.24872 8.01731 80.0055 8.01731 -5.36159 GPRESSAVG: 43532500 -40.0226 -22.3959 81.0531 -18.9934 8.57608 7.97464 79.9719 7.87827 -5.93309 TIMING: 43532500 CPU: 44934.7, 0.0092809/step Wall: 44934.7, 0.0092809/step, 16.6734 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43532500 1912.8394 10413.2381 6880.6046 99.2235 -81399.9554 738.6643 0.0000 0.0000 24257.9751 -37097.4104 308.2735 -61355.3855 -36910.2713 309.4860 136.8849 169.9925 350272.6159 -12.4359 -12.4599 PRESSURE: 43533000 -597.815 -413.59 -65.8289 -413.59 -422.252 261.635 -65.8289 261.635 -23.8134 GPRESSURE: 43533000 -544.75 -291.593 -44.4241 -351.677 -325.942 192.01 6.50787 134.277 -94.8728 PRESSAVG: 43533000 65.1554 -45.0028 72.5779 -45.0028 -53.4933 56.72 72.5779 56.72 24.3921 GPRESSAVG: 43533000 64.3822 -45.1773 74.2882 -43.6425 -51.3358 56.0005 72.3687 57.8197 24.2275 TIMING: 43533000 CPU: 44939.4, 0.00934227/step Wall: 44939.4, 0.00934227/step, 16.7824 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43533000 1919.5884 10441.4967 6887.8947 96.3125 -81192.2544 403.7710 0.0000 0.0000 24517.9782 -36925.2129 311.5777 -61443.1911 -36744.1882 310.3910 -347.9601 -321.8549 351940.9176 12.0181 12.4247 PRESSURE: 43533500 -324.328 82.1611 47.4083 82.1611 97.003 -402.117 47.4083 -402.117 326.441 GPRESSURE: 43533500 -258.425 173.628 215.366 -79.0958 210.748 -321.637 177.434 -323.744 189.099 PRESSAVG: 43533500 30.5649 -2.31911 17.0636 -2.31911 4.30896 52.6832 17.0636 52.6832 -3.89707 GPRESSAVG: 43533500 30.7911 -2.0773 16.2283 -5.10002 6.5878 54.3913 18.8442 51.5986 -4.00347 TIMING: 43533500 CPU: 44944.1, 0.00929868/step Wall: 44944.1, 0.00929868/step, 16.7028 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43533500 1962.1604 10437.7651 6888.7707 82.8675 -81240.7698 625.6050 0.0000 0.0000 24535.5611 -36708.0400 311.8011 -61243.6011 -36537.1556 311.4011 33.0388 47.1408 350577.0413 10.3256 11.1252 LDB: ============= START OF LOAD BALANCING ============== 44948.4 LDB: ============== END OF LOAD BALANCING =============== 44948.4 LDB: =============== DONE WITH MIGRATION ================ 44948.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44948.7 LDB: Largest compute 1316 load 0.040509 is 12.3% of average load 0.328769 LDB: Average compute 0.011215 is 3.4% of average load 0.328769 LDB: TIME 44948.7 LOAD: AVG 0.328769 MAX 0.358868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44948.7 LOAD: AVG 0.328769 MAX 0.358868 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44948.8 LOAD: AVG 0.328769 MAX 0.346504 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44948.8 LDB: =============== DONE WITH MIGRATION ================ 44948.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43534000 459.259 59.6709 -14.6906 59.6709 -129.623 -425.267 -14.6906 -425.267 -798.342 GPRESSURE: 43534000 420.071 95.5224 94.2495 343.908 -28.3133 -392.878 69.2378 -338.163 -804.805 PRESSAVG: 43534000 9.18054 29.5003 10.1375 29.5003 53.6651 40.4927 10.1375 40.4927 -8.60554 GPRESSAVG: 43534000 8.92556 30.0109 11.3833 30.7103 52.9979 40.6218 9.18075 40.435 -7.87298 TIMING: 43534000 CPU: 44948.7, 0.00927474/step Wall: 44948.7, 0.00927474/step, 16.6585 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43534000 1902.9199 10434.9417 6915.4399 87.5252 -81195.5169 529.6885 0.0000 0.0000 24627.9979 -36697.0039 312.9758 -61325.0017 -36509.2964 311.7756 -156.2351 -137.6824 349565.9920 18.0800 18.0168 PRESSURE: 43534500 -186.448 168.522 -48.4867 168.522 183.35 -154.736 -48.4867 -154.736 176.604 GPRESSURE: 43534500 -94.1425 158.785 -172.296 -105.242 242.877 18.3838 -47.306 -182.36 132.278 PRESSAVG: 43534500 46.541 13.7503 4.49332 13.7503 -36.2262 -42.2279 4.49332 -42.2279 -30.3302 GPRESSAVG: 43534500 46.9796 12.228 3.24839 14.4325 -35.9055 -42.6756 5.92002 -44.0988 -30.1288 TIMING: 43534500 CPU: 44953.3, 0.0092369/step Wall: 44953.3, 0.0092369/step, 16.5892 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43534500 1904.3185 10488.3792 6907.1506 88.0273 -81379.1927 750.3713 0.0000 0.0000 24602.2386 -36638.7071 312.6484 -61240.9457 -36455.1152 312.3872 57.8353 93.6709 348988.6026 -6.6718 -6.3516 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 -397.574 324.75 -204.503 324.75 344.438 -324.401 -204.503 -324.401 -37.8771 GPRESSURE: 43535000 -328.911 496.721 -181.229 349.609 358.824 -442.387 -70.5948 -286.985 -64.3389 PRESSAVG: 43535000 1.75275 15.1922 -16.2476 15.1922 80.1038 -76.2853 -16.2476 -76.2853 31.3909 GPRESSAVG: 43535000 0.459408 14.981 -15.9791 14.2709 79.2172 -77.1949 -17.8508 -75.2661 32.4163 TIMING: 43535000 CPU: 44957.9, 0.00925333/step Wall: 44957.9, 0.00925333/step, 16.6174 hours remaining, 3901.652344 MB of memory 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 1861.3079 10561.9156 6905.7327 80.4926 -81161.2780 495.4007 0.0000 0.0000 24385.2106 -36871.2180 309.8904 -61256.4286 -36706.0876 310.9010 -30.3380 -11.4752 350977.6324 37.7492 37.3643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43535000 LDB: ============= START OF LOAD BALANCING ============== 44963.2 LDB: ============== END OF LOAD BALANCING =============== 44963.2 LDB: =============== DONE WITH MIGRATION ================ 44963.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44963.6 LDB: Largest compute 454 load 0.042601 is 13.0% of average load 0.328428 LDB: Average compute 0.011207 is 3.4% of average load 0.328428 LDB: TIME 44963.6 LOAD: AVG 0.328428 MAX 0.358691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44963.6 LOAD: AVG 0.328428 MAX 0.358691 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44963.6 LOAD: AVG 0.328428 MAX 0.345802 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44963.6 LDB: =============== DONE WITH MIGRATION ================ 44963.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43535500 355.34 -144.001 -241.741 -144.001 313.536 26.1209 -241.741 26.1209 -189.86 GPRESSURE: 43535500 366.058 -187.698 -213.62 -180.805 307.455 138.164 -74.5379 69.0362 -96.6354 PRESSAVG: 43535500 -34.0553 55.4419 -14.4218 55.4419 22.4283 1.69721 -14.4218 1.69721 1.45927 GPRESSAVG: 43535500 -31.7265 57.4094 -14.9348 56.3641 21.3293 1.71402 -14.5989 1.73514 0.629931 TIMING: 43535500 CPU: 44962.6, 0.00934561/step Wall: 44962.6, 0.00934561/step, 16.7819 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43535500 1909.3988 10573.8030 6929.8972 86.6559 -81398.7682 673.8334 0.0000 0.0000 24489.3666 -36735.8133 311.2141 -61225.1799 -36562.9104 311.0454 159.6721 192.2923 350547.4857 -3.3892 -3.2558 PRESSURE: 43536000 196.606 120.056 -274.604 120.056 197.627 -224.575 -274.604 -224.575 450.323 GPRESSURE: 43536000 123.707 69.6956 -263.557 172.241 267.398 -330.903 -78.2407 -256.079 446.547 PRESSAVG: 43536000 -50.4026 -45.8113 -5.15784 -45.8113 37.7168 2.90251 -5.15784 2.90251 -8.1612 GPRESSAVG: 43536000 -48.8528 -48.6406 -6.71652 -46.8471 39.3102 3.25684 -4.47707 0.854707 -9.50517 TIMING: 43536000 CPU: 44967.2, 0.00919225/step Wall: 44967.2, 0.00919226/step, 16.5052 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43536000 1875.7634 10497.3385 6900.5846 99.3085 -81471.8089 810.8336 0.0000 0.0000 24493.4578 -36794.5224 311.2660 -61287.9803 -36618.8629 311.1545 281.5188 279.2173 351341.3598 -6.9490 -6.3493 PRESSURE: 43536500 112.727 -151.382 93.4211 -151.382 497.897 104.162 93.4211 104.162 33.5188 GPRESSURE: 43536500 141.158 -294.195 153 52.1046 522.055 141.024 -109.639 14.9417 109.558 PRESSAVG: 43536500 37.8271 -35.1998 57.6758 -35.1998 0.50891 1.72997 57.6758 1.72997 -5.12745 GPRESSAVG: 43536500 37.5471 -35.1785 57.4657 -34.6352 -0.192506 0.479589 57.1933 3.26238 -2.51612 TIMING: 43536500 CPU: 44971.8, 0.00917128/step Wall: 44971.8, 0.00917128/step, 16.4663 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43536500 1933.2805 10486.4790 6860.7111 82.2758 -81419.8064 613.3279 0.0000 0.0000 24489.7086 -36954.0235 311.2184 -61443.7321 -36775.0150 310.8540 214.7145 257.5905 350999.0842 11.0695 11.6128 LDB: ============= START OF LOAD BALANCING ============== 44977.9 LDB: ============== END OF LOAD BALANCING =============== 44977.9 LDB: =============== DONE WITH MIGRATION ================ 44977.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44978.3 LDB: Largest compute 454 load 0.044270 is 13.5% of average load 0.326755 LDB: Average compute 0.011159 is 3.4% of average load 0.326755 LDB: TIME 44978.3 LOAD: AVG 0.326755 MAX 0.365314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44978.3 LOAD: AVG 0.326755 MAX 0.365314 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44978.3 LOAD: AVG 0.326755 MAX 0.344465 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44978.3 LDB: =============== DONE WITH MIGRATION ================ 44978.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43537000 308.632 455.7 185.281 455.7 -301.401 -67.4609 185.281 -67.4609 139.28 GPRESSURE: 43537000 257.857 309.131 337.949 249.21 -282.752 21.1187 102.657 -260.295 193.06 PRESSAVG: 43537000 -43.3855 -17.5414 47.6062 -17.5414 9.02549 15.1605 47.6062 15.1605 -8.18592 GPRESSAVG: 43537000 -41.3086 -17.891 47.6579 -18.302 7.1067 15.0286 47.038 14.7259 -7.72503 TIMING: 43537000 CPU: 44976.4, 0.00920438/step Wall: 44976.4, 0.00920438/step, 16.5244 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43537000 1889.6083 10474.8951 6901.5436 82.4996 -81427.9463 809.3039 0.0000 0.0000 24353.7184 -36916.3774 309.4902 -61270.0958 -36741.0455 310.5329 48.8369 56.0548 352105.9979 -14.1820 -13.9756 PRESSURE: 43537500 -47.0164 115.399 -40.4634 115.399 -23.1174 -9.22273 -40.4634 -9.22273 198.195 GPRESSURE: 43537500 74.1408 77.2884 66.0616 24.4774 -47.227 62.0969 -18.8715 27.3177 174.722 PRESSAVG: 43537500 -47.0641 30.9924 -28.7905 30.9924 87.9287 -2.97904 -28.7905 -2.97904 15.4824 GPRESSAVG: 43537500 -46.3495 31.6845 -28.5567 31.4717 86.6335 -2.00533 -26.5647 -3.53091 15.4084 TIMING: 43537500 CPU: 44981, 0.00917109/step Wall: 44981, 0.00917109/step, 16.4634 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43537500 1899.6649 10507.9861 6929.8571 78.9951 -81250.6894 525.8674 0.0000 0.0000 24507.2173 -36801.1016 311.4409 -61308.3189 -36629.3412 311.1077 42.6871 67.2118 352150.1820 18.7823 18.5641 PRESSURE: 43538000 45.2546 -1.42592 171.714 -1.42592 -55.2947 446.468 171.714 446.468 147.579 GPRESSURE: 43538000 50.5507 48.3679 199.132 -111.309 -17.7248 563.993 235.761 353.045 231.338 PRESSAVG: 43538000 19.4413 18.9297 -19.0695 18.9297 -59.2297 -32.179 -19.0695 -32.179 35.5514 GPRESSAVG: 43538000 18.7004 21.3441 -20.723 16.8604 -59.2862 -30.7088 -18.5113 -30.8466 35.2503 TIMING: 43538000 CPU: 44985.6, 0.00922439/step Wall: 44985.6, 0.00922439/step, 16.5578 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43538000 1874.4842 10502.0678 6860.0030 83.6057 -81180.5969 566.8553 0.0000 0.0000 24466.5121 -36827.0688 310.9236 -61293.5809 -36633.0314 311.3885 45.8463 88.0548 350263.7347 -1.4123 -1.7785 PRESSURE: 43538500 -20.07 21.94 -490.896 21.94 -744.085 36.712 -490.896 36.712 -409.031 GPRESSURE: 43538500 -2.67386 43.8098 -466.787 -5.12581 -687.051 -18.3327 -465.775 165.603 -449.123 PRESSAVG: 43538500 -0.35195 25.5793 -57.7898 25.5793 34.6703 -16.4077 -57.7898 -16.4077 3.75374 GPRESSAVG: 43538500 -2.02769 23.0882 -58.19 26.0093 35.0034 -15.1098 -58.756 -17.0394 2.78381 TIMING: 43538500 CPU: 44990.2, 0.00923927/step Wall: 44990.2, 0.00923926/step, 16.5832 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43538500 1961.1915 10419.9167 6856.9108 90.0474 -80998.7381 414.1908 0.0000 0.0000 24202.3250 -37054.1559 307.5663 -61256.4810 -36882.5894 310.5319 -391.0620 -379.6159 351347.3110 12.6907 11.9198 LDB: ============= START OF LOAD BALANCING ============== 44992.7 LDB: ============== END OF LOAD BALANCING =============== 44992.7 LDB: =============== DONE WITH MIGRATION ================ 44992.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44993.1 LDB: Largest compute 3083 load 0.046924 is 14.3% of average load 0.328588 LDB: Average compute 0.011197 is 3.4% of average load 0.328588 LDB: TIME 44993.1 LOAD: AVG 0.328588 MAX 0.350825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 44993.1 LOAD: AVG 0.328588 MAX 0.350825 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 44993.1 LOAD: AVG 0.328588 MAX 0.346277 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 44993.1 LDB: =============== DONE WITH MIGRATION ================ 44993.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43539000 45.0084 15.07 -494.586 15.07 331.292 -241.897 -494.586 -241.897 -60.5638 GPRESSURE: 43539000 107.667 66.3764 -452.773 115.452 271.466 -146.343 -178.066 -137.503 26.0467 PRESSAVG: 43539000 3.25229 98.3015 -1.39044 98.3015 36.4276 -1.98871 -1.39044 -1.98871 3.49878 GPRESSAVG: 43539000 4.47828 97.7563 -1.82578 97.086 36.4216 -2.03522 1.05303 2.63877 1.67131 TIMING: 43539000 CPU: 44994.8, 0.00926161/step Wall: 44994.8, 0.00926161/step, 16.622 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43539000 1915.2499 10463.3469 6884.9494 102.4134 -81265.4409 460.9203 0.0000 0.0000 24302.8032 -37135.7579 308.8432 -61438.5611 -36952.8325 310.0936 105.2456 135.0600 350736.4659 14.3929 14.1904 PRESSURE: 43539500 652.488 0.0543932 50.1323 0.0543933 -62.3344 255.263 50.1323 255.263 442.259 GPRESSURE: 43539500 638.255 160.239 -129.894 264.484 -96.0554 285.583 143.831 256.429 477.068 PRESSAVG: 43539500 12.8341 65.9916 -19.8321 65.9916 2.08704 39.9658 -19.8321 39.9658 5.9156 GPRESSAVG: 43539500 11.7326 65.6353 -19.4388 67.3001 2.70782 38.8738 -21.2259 39.1713 5.22491 TIMING: 43539500 CPU: 44999.4, 0.00919349/step Wall: 44999.4, 0.00919348/step, 16.4985 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43539500 1925.4796 10416.3108 6885.6815 83.9789 -81035.8574 520.9797 0.0000 0.0000 24454.7222 -36748.7046 310.7738 -61203.4268 -36563.6718 310.0145 344.1376 339.7559 350761.8990 6.9456 6.5551 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 322.491 203.036 -223.007 203.036 49.6318 43.6244 -223.007 43.6244 -80.472 GPRESSURE: 43540000 354.072 72.6317 -215.58 80.4653 3.09143 -102.872 -85.8616 248.341 39.7223 PRESSAVG: 43540000 0.79173 1.30025 -57.6167 1.30025 -57.0376 -83.9305 -57.6167 -83.9305 4.53965 GPRESSAVG: 43540000 1.28965 1.11058 -55.4764 1.95296 -58.6701 -85.0886 -56.3356 -83.9035 3.44588 TIMING: 43540000 CPU: 45004.1, 0.00927793/step Wall: 45004.1, 0.00927793/step, 16.6487 hours remaining, 3901.652344 MB of memory 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 1930.3394 10556.5894 6899.1797 87.6484 -81399.7806 630.5399 0.0000 0.0000 24438.5102 -36856.9736 310.5678 -61295.4839 -36686.1790 311.3411 97.2168 132.2952 348702.8121 -17.2354 -17.9782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43540000 LDB: ============= START OF LOAD BALANCING ============== 45007.5 LDB: ============== END OF LOAD BALANCING =============== 45007.5 LDB: =============== DONE WITH MIGRATION ================ 45007.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45007.9 LDB: Largest compute 454 load 0.041445 is 12.6% of average load 0.329794 LDB: Average compute 0.011241 is 3.4% of average load 0.329794 LDB: TIME 45007.9 LOAD: AVG 0.329794 MAX 0.354038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45007.9 LOAD: AVG 0.329794 MAX 0.354038 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45007.9 LOAD: AVG 0.329794 MAX 0.347551 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45007.9 LDB: =============== DONE WITH MIGRATION ================ 45007.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43540500 -16.0006 -83.0399 -15.3216 -83.0399 -166.089 -175.219 -15.3216 -175.219 -247.16 GPRESSURE: 43540500 130.752 71.8425 109.659 -246.821 -88.403 -210.377 -258.008 -120.457 -302.363 PRESSAVG: 43540500 -18.9883 28.4031 -10.485 28.4031 31.4641 -13.6765 -10.485 -13.6765 -12.4273 GPRESSAVG: 43540500 -17.8868 30.1827 -9.63607 28.3377 31.5612 -14.1156 -11.6662 -12.4392 -11.2165 TIMING: 43540500 CPU: 45008.7, 0.00929956/step Wall: 45008.7, 0.00929956/step, 16.6863 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43540500 1894.3373 10387.6494 6841.8411 94.4166 -81046.9276 451.1822 0.0000 0.0000 24225.2689 -37152.2321 307.8579 -61377.5010 -36979.1437 310.5171 -143.0831 -86.6713 349317.7932 0.0161 0.8193 PRESSURE: 43541000 -47.4949 -163.382 -32.8218 -163.382 1086.82 -100.015 -32.8218 -100.015 -389.721 GPRESSURE: 43541000 -98.0936 7.40658 -48.1106 -168.791 1022.38 -171.418 248.183 23.8048 -164.874 PRESSAVG: 43541000 -32.3802 44.5431 51.7394 44.5431 49.7821 -45.909 51.7394 -45.909 30.494 GPRESSAVG: 43541000 -30.9611 41.4855 52.766 44.6441 49.7057 -45.1988 54.0061 -43.4849 29.2041 TIMING: 43541000 CPU: 45013.4, 0.00928497/step Wall: 45013.4, 0.00928497/step, 16.6588 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43541000 1842.6974 10451.4255 6832.4757 79.4947 -81247.4905 530.3637 0.0000 0.0000 24575.6372 -36935.3964 312.3104 -61511.0336 -36747.7688 310.5701 216.5347 253.1385 349022.9236 15.9653 15.9829 PRESSURE: 43541500 278.194 -163.698 -108.133 -163.698 395.478 -295.5 -108.133 -295.5 542.055 GPRESSURE: 43541500 171.88 13.7924 40.1233 -287.048 381.283 -277.771 -20.0302 -380.382 697.25 PRESSAVG: 43541500 -11.4927 18.951 10.6303 18.951 2.21271 -21.8674 10.6303 -21.8674 8.33377 GPRESSAVG: 43541500 -9.3235 19.5588 10.342 19.6959 1.52192 -21.2676 10.6858 -23.1804 6.69358 TIMING: 43541500 CPU: 45018, 0.00930525/step Wall: 45018, 0.00930525/step, 16.6939 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43541500 1919.7240 10525.5449 6887.1200 98.2231 -81386.6721 673.8680 0.0000 0.0000 24565.7652 -36716.4270 312.1849 -61282.1923 -36538.6486 311.2249 405.2423 416.8045 348393.5793 -0.3154 -0.3693 LDB: ============= START OF LOAD BALANCING ============== 45022.3 LDB: ============== END OF LOAD BALANCING =============== 45022.3 LDB: =============== DONE WITH MIGRATION ================ 45022.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45022.7 LDB: Largest compute 3083 load 0.042085 is 12.8% of average load 0.329739 LDB: Average compute 0.011276 is 3.4% of average load 0.329739 LDB: TIME 45022.7 LOAD: AVG 0.329739 MAX 0.360482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45022.7 LOAD: AVG 0.329739 MAX 0.360482 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45022.7 LOAD: AVG 0.329739 MAX 0.347599 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45022.7 LDB: =============== DONE WITH MIGRATION ================ 45022.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43542000 39.9192 176.854 -225.206 176.854 -491.236 103.152 -225.206 103.152 358.892 GPRESSURE: 43542000 38.7626 229.871 -241.115 76.0156 -417.826 102.511 -171.112 88.6134 277.028 PRESSAVG: 43542000 60.3769 0.108513 3.13294 0.108513 -44.5613 -17.6687 3.13294 -17.6687 4.55492 GPRESSAVG: 43542000 59.3818 -0.701884 4.03221 -0.943041 -45.3731 -17.2528 0.149382 -16.5823 6.09677 TIMING: 43542000 CPU: 45022.7, 0.00930996/step Wall: 45022.7, 0.00930996/step, 16.701 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43542000 1951.8721 10589.4235 6839.3527 92.4026 -81501.6901 602.4185 0.0000 0.0000 24442.0869 -36984.1337 310.6132 -61426.2206 -36817.4607 311.8210 -30.8086 -34.0117 349121.1793 6.7902 6.7018 PRESSURE: 43542500 238.33 -474.233 -214.595 -474.233 -220.772 308.099 -214.595 308.099 298.302 GPRESSURE: 43542500 158.229 -438.349 -150.186 -226.748 -206.793 357.86 -43.9042 302.408 359.378 PRESSAVG: 43542500 53.2565 -18.4374 76.86 -18.4374 -64.2722 -3.38317 76.86 -3.38317 13.7853 GPRESSAVG: 43542500 54.0526 -18.6881 75.6822 -18.6059 -64.4572 -3.77372 80.2063 -2.53018 11.3474 TIMING: 43542500 CPU: 45027.3, 0.00923155/step Wall: 45027.3, 0.00923155/step, 16.5591 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43542500 1921.0914 10516.0901 6905.7262 101.2054 -81371.3630 613.7499 0.0000 0.0000 24317.7318 -36995.7683 309.0329 -61313.5001 -36820.6132 310.4642 105.2864 103.6049 349617.9843 0.9232 0.3143 PRESSURE: 43543000 -419.273 139.782 -51.0611 139.782 7.3268 -156.366 -51.0611 -156.366 267.977 GPRESSURE: 43543000 -376.177 45.8682 -39.9761 122.899 37.272 -217.628 52.3663 -198.944 220.152 PRESSAVG: 43543000 0.337682 -31.407 -64.7416 -31.407 26.1885 12.5749 -64.7416 12.5749 18.8116 GPRESSAVG: 43543000 1.1659 -30.9195 -63.7839 -33.9718 26.0514 12.2104 -64.4074 11.0004 18.4916 TIMING: 43543000 CPU: 45031.9, 0.00928558/step Wall: 45031.9, 0.00928558/step, 16.6547 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43543000 1964.8134 10478.4182 6894.2668 87.9246 -81694.7336 741.8793 0.0000 0.0000 24559.6887 -36967.7427 312.1077 -61527.4314 -36785.7031 311.4995 -47.9899 -39.5843 350226.3044 15.1126 15.2363 LDB: ============= START OF LOAD BALANCING ============== 45037.2 LDB: ============== END OF LOAD BALANCING =============== 45037.2 LDB: =============== DONE WITH MIGRATION ================ 45037.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45037.6 LDB: Largest compute 480 load 0.039704 is 12.1% of average load 0.327428 LDB: Average compute 0.011194 is 3.4% of average load 0.327428 LDB: TIME 45037.6 LOAD: AVG 0.327428 MAX 0.362079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45037.6 LOAD: AVG 0.327428 MAX 0.362079 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45037.6 LOAD: AVG 0.327428 MAX 0.34483 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45037.6 LDB: =============== DONE WITH MIGRATION ================ 45037.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43543500 -93.9045 211.27 -114.736 211.27 -320.492 -16.6364 -114.736 -16.6364 187.141 GPRESSURE: 43543500 -85.9385 -33.0749 0.126726 143.655 -338.384 -100.837 -44.3417 35.982 231.921 PRESSAVG: 43543500 29.6387 24.2858 -23.1822 24.2858 -45.8106 -27.6965 -23.1822 -27.6965 -4.45976 GPRESSAVG: 43543500 26.6876 25.9565 -23.8244 23.6067 -44.7434 -27.2067 -23.5182 -27.3584 -3.54315 TIMING: 43543500 CPU: 45036.6, 0.00932907/step Wall: 45036.6, 0.00932907/step, 16.7314 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43543500 1951.4216 10471.6633 6931.7643 95.0761 -81461.0087 689.2378 0.0000 0.0000 24482.7367 -36839.1088 311.1298 -61321.8455 -36646.4864 311.7807 -75.7516 -64.1338 351198.5816 -6.8772 -7.1997 PRESSURE: 43544000 435.007 -78.0584 -363.919 -78.0584 202.809 79.0784 -363.919 79.0784 -136.41 GPRESSURE: 43544000 631.236 -14.1623 -275.987 -209.9 85.297 4.04633 -140.441 73.2881 -60.3892 PRESSAVG: 43544000 -1.42282 3.67878 5.03291 3.67878 -8.00463 -28.6576 5.03291 -28.6576 4.11257 GPRESSAVG: 43544000 1.41833 4.66104 3.70265 4.31258 -10.1612 -29.9685 6.50553 -28.117 4.23044 TIMING: 43544000 CPU: 45041.2, 0.00924832/step Wall: 45041.2, 0.00924832/step, 16.5853 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43544000 1953.2133 10588.9877 6923.6112 90.6971 -81758.1177 822.6628 0.0000 0.0000 24266.3603 -37112.5853 308.3801 -61378.9456 -36945.3229 310.8246 167.1351 218.7147 349686.3553 -1.7716 -1.5041 PRESSURE: 43544500 392.808 23.1865 282.528 23.1865 -448.031 -400.414 282.528 -400.414 -103.275 GPRESSURE: 43544500 394.293 -90.4697 227.718 -8.74983 -315.816 -339.63 138.82 -311.898 -159.436 PRESSAVG: 43544500 -16.8036 5.01566 -51.8253 5.01566 15.7484 7.40729 -51.8253 7.40729 -25.9476 GPRESSAVG: 43544500 -17.8588 3.21521 -51.501 7.73765 17.0742 7.59267 -52.672 5.03105 -26.6562 TIMING: 43544500 CPU: 45045.9, 0.00931268/step Wall: 45045.9, 0.00931268/step, 16.6994 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43544500 1918.5923 10481.3124 6854.5403 94.3597 -81562.9265 760.2973 0.0000 0.0000 24474.4116 -36979.4130 311.0240 -61453.8246 -36806.7690 310.4858 -52.8327 -26.9864 351084.6597 -9.0009 -9.1469 LDB: ============= START OF LOAD BALANCING ============== 45052.1 LDB: ============== END OF LOAD BALANCING =============== 45052.1 LDB: =============== DONE WITH MIGRATION ================ 45052.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45052.4 LDB: Largest compute 1184 load 0.041351 is 12.6% of average load 0.326897 LDB: Average compute 0.011135 is 3.4% of average load 0.326897 LDB: TIME 45052.4 LOAD: AVG 0.326897 MAX 0.351713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45052.4 LOAD: AVG 0.326897 MAX 0.351713 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45052.4 LOAD: AVG 0.326897 MAX 0.344558 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45052.4 LDB: =============== DONE WITH MIGRATION ================ 45052.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43545000 WRITING COORDINATES TO RESTART FILE AT STEP 43545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43545000 381.864 113.181 -177.451 113.181 -229.354 -78.3323 -177.451 -78.3323 458.458 GPRESSURE: 43545000 421.488 81.9592 -105.672 154.017 -82.5126 -136.519 -222.843 -107.214 315.022 PRESSAVG: 43545000 7.66623 36.4257 -15.0124 36.4257 -58.2143 13.4335 -15.0124 13.4335 8.14064 GPRESSAVG: 43545000 7.51163 33.6704 -15.2568 35.0656 -57.8528 15.2432 -16.0532 14.3151 8.04881 TIMING: 43545000 CPU: 45050.5, 0.00930347/step Wall: 45050.5, 0.00930347/step, 16.6816 hours remaining, 3901.652344 MB of memory 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 1892.2912 10487.7713 6898.5976 83.2318 -81438.1754 790.6332 0.0000 0.0000 24520.4368 -36765.2135 311.6089 -61285.6503 -36593.3428 310.2610 203.6561 217.9990 352794.2694 -14.1358 -14.0975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43545000 PRESSURE: 43545500 52.4434 124.932 183.957 124.932 -8.11392 64.4236 183.957 64.4236 -376.967 GPRESSURE: 43545500 5.54192 22.9528 175.957 -13.1494 26.1567 97.895 115.832 104.489 -314.42 PRESSAVG: 43545500 -23.8248 29.4666 -39.3945 29.4666 -30.0301 60.8361 -39.3945 60.8361 -25.3666 GPRESSAVG: 43545500 -25.0485 29.404 -40.1186 31.3092 -28.3852 61.0373 -37.2587 61.0607 -24.4962 TIMING: 43545500 CPU: 45055.2, 0.009257/step Wall: 45055.2, 0.009257/step, 16.597 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43545500 1880.9515 10483.5891 6876.1561 95.7188 -81316.1906 617.7561 0.0000 0.0000 24297.9821 -37064.0369 308.7819 -61362.0190 -36881.5353 310.4718 -110.8793 -94.2405 351100.2674 -26.4072 -25.9766 PRESSURE: 43546000 -8.06606 15.0871 92.1495 15.0871 25.2565 40.5491 92.1495 40.5491 -5.83147 GPRESSURE: 43546000 -19.2767 -99.3022 167.904 -23.4611 -33.4996 56.9306 87.6467 87.8308 163.085 PRESSAVG: 43546000 46.309 2.24608 -25.6367 2.24608 -30.44 81.6658 -25.6367 81.6658 -24.3567 GPRESSAVG: 43546000 44.6755 1.16878 -25.0224 3.35056 -32.3038 81.3856 -27.3323 82.4503 -25.8073 TIMING: 43546000 CPU: 45059.8, 0.00928234/step Wall: 45059.8, 0.00928234/step, 16.6412 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43546000 1918.9631 10405.6824 6949.0034 104.4966 -81579.1489 824.1647 0.0000 0.0000 24568.8584 -36807.9802 312.2242 -61376.8386 -36626.2300 310.8355 3.7863 36.7695 350925.8778 -2.8292 -4.4785 PRESSURE: 43546500 250.069 -4.06021 -435.271 -4.06021 -618.952 -138.867 -435.271 -138.867 72.2878 GPRESSURE: 43546500 153.277 -43.8579 -382.814 142.918 -452.684 -150.063 -512.474 -101.604 69.171 PRESSAVG: 43546500 -59.5932 -3.7424 -41.9964 -3.7424 74.7614 53.6892 -41.9964 53.6892 1.51874 GPRESSAVG: 43546500 -58.6288 -5.08694 -42.2519 -3.05108 74.4847 54.7967 -40.9529 53.7332 -0.391836 TIMING: 43546500 CPU: 45064.5, 0.0093076/step Wall: 45064.5, 0.0093076/step, 16.6852 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43546500 1971.0302 10453.4463 6928.3989 77.1715 -81288.4858 509.7339 0.0000 0.0000 24410.5854 -36938.1197 310.2129 -61348.7051 -36760.7837 311.3973 -98.8651 -76.7454 349162.9295 5.5623 5.1547 LDB: ============= START OF LOAD BALANCING ============== 45066.9 LDB: ============== END OF LOAD BALANCING =============== 45066.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45066.9 LDB: ============= START OF LOAD BALANCING ============== 45067.3 LDB: Largest compute 454 load 0.045953 is 14.0% of average load 0.329258 LDB: Average compute 0.011247 is 3.4% of average load 0.329258 LDB: TIME 45067.3 LOAD: AVG 0.329258 MAX 0.368523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45067.3 LOAD: AVG 0.329258 MAX 0.368523 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45067.3 LOAD: AVG 0.329258 MAX 0.347061 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45067.3 LDB: =============== DONE WITH MIGRATION ================ 45067.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43547000 -306.992 11.1113 360.049 11.1113 -589.778 -269.441 360.049 -269.441 -380.361 GPRESSURE: 43547000 -338.159 97.55 350.911 -18.4346 -672.884 -175.323 355.431 10.9024 -215.347 PRESSAVG: 43547000 38.9002 -14.7262 25.8642 -14.7262 23.3666 66.33 25.8642 66.33 12.994 GPRESSAVG: 43547000 38.9385 -15.021 26.7855 -16.7208 22.7035 63.8916 25.4396 65.9975 13.9561 TIMING: 43547000 CPU: 45069.2, 0.00939195/step Wall: 45069.2, 0.00939195/step, 16.8351 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43547000 1895.1891 10469.7984 6895.1669 83.8251 -81156.5221 482.3176 0.0000 0.0000 24457.0279 -36873.1971 310.8031 -61330.2249 -36681.2167 310.8653 -425.7101 -408.7967 351414.8585 25.0869 25.1994 PRESSURE: 43547500 405.48 -31.0589 40.6429 -31.0589 646.24 568.73 40.6429 568.73 14.983 GPRESSURE: 43547500 383.801 -13.6341 97.2877 15.4754 579.273 456.223 26.4702 512.173 191.88 PRESSAVG: 43547500 29.3249 17.901 -27.9922 17.901 2.59621 -0.574171 -27.9922 -0.574171 -20.4702 GPRESSAVG: 43547500 31.6392 17.6152 -27.7439 19.3808 4.78465 -0.850621 -26.464 -0.563939 -22.3698 TIMING: 43547500 CPU: 45073.8, 0.00935898/step Wall: 45073.8, 0.00935898/step, 16.7747 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43547500 1904.1134 10584.0943 6910.2074 91.4908 -81271.6893 486.9710 0.0000 0.0000 24599.1285 -36695.6839 312.6089 -61294.8124 -36516.3081 311.9079 355.5676 384.9847 349348.8208 3.8170 4.6847 PRESSURE: 43548000 -650.587 -462.883 14.0694 -462.883 -367.836 232.955 14.0694 232.955 -12.9965 GPRESSURE: 43548000 -554.563 -376.672 15.8147 -518.873 -314.746 100.226 311.658 110.1 -64.2101 PRESSAVG: 43548000 33.297 52.6363 -11.1362 52.6363 53.3674 54.7662 -11.1362 54.7662 -0.33577 GPRESSAVG: 43548000 32.1946 51.8758 -12.7346 53.0439 52.5382 54.4893 -10.2235 54.4925 1.2328 TIMING: 43548000 CPU: 45078.5, 0.00937808/step Wall: 45078.5, 0.00937808/step, 16.8076 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43548000 1976.0208 10414.6262 6855.8976 87.1544 -80890.5104 383.8016 0.0000 0.0000 24350.2770 -36822.7328 309.4465 -61173.0098 -36649.7089 311.9692 -343.8063 -311.1730 350214.8220 28.7762 28.6552 LDB: ============= START OF LOAD BALANCING ============== 45081.9 LDB: ============== END OF LOAD BALANCING =============== 45081.9 LDB: =============== DONE WITH MIGRATION ================ 45081.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45082.3 LDB: Largest compute 3083 load 0.044326 is 13.5% of average load 0.329365 LDB: Average compute 0.011243 is 3.4% of average load 0.329365 LDB: TIME 45082.3 LOAD: AVG 0.329365 MAX 0.356482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45082.3 LOAD: AVG 0.329365 MAX 0.356482 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45082.3 LOAD: AVG 0.329365 MAX 0.347234 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45082.3 LDB: =============== DONE WITH MIGRATION ================ 45082.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43548500 214.781 41.7571 31.4965 41.7571 -20.4423 -138.506 31.4965 -138.506 634.107 GPRESSURE: 43548500 98.6784 180.798 -31.6432 -118.995 146.228 -4.70353 4.84543 -147.905 636.961 PRESSAVG: 43548500 63.4109 29.2415 -3.54005 29.2415 -23.9964 26.3419 -3.54005 26.3419 16.9259 GPRESSAVG: 43548500 63.7556 28.671 -2.5983 27.8368 -23.922 24.7412 -2.6767 27.38 18.1374 TIMING: 43548500 CPU: 45083.2, 0.00941345/step Wall: 45083.2, 0.00941345/step, 16.8697 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43548500 1893.0928 10494.6007 6897.5014 88.3411 -81287.9621 646.3812 0.0000 0.0000 24383.9884 -36884.0565 309.8749 -61268.0449 -36706.5796 311.1824 276.1484 293.9557 349754.8356 18.7801 19.3237 PRESSURE: 43549000 419.239 215.505 253.02 215.505 -89.0647 59.3737 253.02 59.3737 387.463 GPRESSURE: 43549000 335.519 233.735 189.182 166.902 76.6775 73.0186 188.883 21.0966 392.302 PRESSAVG: 43549000 4.09193 59.0848 17.2447 59.0848 39.4795 19.5662 17.2447 19.5662 -1.58474 GPRESSAVG: 43549000 3.13223 59.9457 18.0764 60.5288 37.7139 18.7353 18.2786 19.121 -2.80536 TIMING: 43549000 CPU: 45087.9, 0.00939345/step Wall: 45087.9, 0.00939345/step, 16.8325 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43549000 1871.5172 10541.6585 6952.1822 97.8800 -81330.1639 631.9094 0.0000 0.0000 24399.7674 -36835.2492 310.0754 -61235.0167 -36648.1481 311.1836 239.2126 268.1662 349235.2134 13.9956 12.6803 PRESSURE: 43549500 510.468 -299.679 -374.424 -299.679 648.915 177.963 -374.424 177.963 -289.834 GPRESSURE: 43549500 564.748 -216.386 -168.873 -209.569 590.467 55.2118 -245.681 41.5416 -270.213 PRESSAVG: 43549500 -33.5924 -8.69585 -10.87 -8.69585 -23.9568 39.7833 -10.87 39.7833 2.28856 GPRESSAVG: 43549500 -33.4316 -7.3652 -10.8319 -9.93817 -22.0093 39.3534 -11.3301 38.7328 1.04774 TIMING: 43549500 CPU: 45092.6, 0.00927726/step Wall: 45092.6, 0.00927726/step, 16.623 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43549500 1893.5076 10363.6566 6889.0531 98.2542 -81546.4438 660.3943 0.0000 0.0000 24508.2603 -37133.3177 311.4542 -61641.5780 -36965.1332 310.6180 289.8496 295.0009 350187.9049 -18.4202 -18.1311 LDB: ============= START OF LOAD BALANCING ============== 45096.9 LDB: ============== END OF LOAD BALANCING =============== 45096.9 LDB: =============== DONE WITH MIGRATION ================ 45096.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45097.3 LDB: Largest compute 454 load 0.044214 is 13.4% of average load 0.328770 LDB: Average compute 0.011214 is 3.4% of average load 0.328770 LDB: TIME 45097.3 LOAD: AVG 0.32877 MAX 0.354526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45097.3 LOAD: AVG 0.32877 MAX 0.354526 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45097.3 LOAD: AVG 0.32877 MAX 0.346616 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45097.3 LDB: =============== DONE WITH MIGRATION ================ 45097.3 Info: useSync: 1 useProxySync: 0 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 122.862 187.06 411.01 187.06 -288.141 246.071 411.01 246.071 -292.405 GPRESSURE: 43550000 151.816 197.878 420.004 48.4421 -307.763 220.129 166.807 318.153 -278.939 PRESSAVG: 43550000 21.9968 4.72429 4.49247 4.72429 -12.3071 2.76904 4.49247 2.76904 18.6235 GPRESSAVG: 43550000 22.212 4.6997 3.85999 5.17036 -13.585 1.45668 4.77537 3.27822 17.6843 TIMING: 43550000 CPU: 45097.2, 0.00928519/step Wall: 45097.2, 0.00928519/step, 16.636 hours remaining, 3901.652344 MB of memory 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 1889.9790 10380.3952 6865.5325 84.7843 -81280.5064 583.3469 0.0000 0.0000 24497.7682 -36978.7004 311.3208 -61476.4685 -36801.6918 310.2296 -152.5612 -144.9621 352306.8335 9.4377 8.7704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43550000 PRESSURE: 43550500 -50.9489 -57.4774 218.132 -57.4774 -122.061 77.9603 218.132 77.9603 -26.2925 GPRESSURE: 43550500 -153.309 -37.2698 241.378 37.3081 -12.5043 110.232 36.9751 35.7425 -14.7005 PRESSAVG: 43550500 -14.8502 26.7431 2.20827 26.7431 85.1773 -44.4988 2.20827 -44.4988 16.435 GPRESSAVG: 43550500 -16.5709 27.707 3.95865 28.639 85.1275 -45.3351 4.84112 -42.0097 16.545 TIMING: 43550500 CPU: 45101.9, 0.00938008/step Wall: 45101.9, 0.00938009/step, 16.8047 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43550500 1904.4954 10591.2419 6897.9822 86.5390 -81455.2190 590.5040 0.0000 0.0000 24460.5580 -36923.8985 310.8480 -61384.4566 -36738.5231 310.6743 -66.4343 -60.1713 350600.9306 28.9207 28.3672 PRESSURE: 43551000 -165.132 258.169 249.751 258.169 -221.023 372.897 249.751 372.897 280.608 GPRESSURE: 43551000 -212.026 -86.0785 328.585 386.543 -235.672 455.895 266.902 281.604 416.438 PRESSAVG: 43551000 -83.7976 13.9547 -23.2966 13.9547 50.8714 26.6361 -23.2966 26.6361 7.47959 GPRESSAVG: 43551000 -83.4443 12.8137 -23.3654 13.8357 50.6652 26.9763 -25.3379 25.839 7.29636 TIMING: 43551000 CPU: 45106.6, 0.00933588/step Wall: 45106.6, 0.00933588/step, 16.7242 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43551000 1908.0676 10524.1106 6900.1574 96.2137 -81577.9853 648.6280 0.0000 0.0000 24429.5194 -37071.2886 310.4535 -61500.8080 -36901.1552 311.1076 -35.1822 -10.4202 349815.5267 -8.4822 -8.4943 LDB: ============= START OF LOAD BALANCING ============== 45111.8 LDB: ============== END OF LOAD BALANCING =============== 45111.8 LDB: =============== DONE WITH MIGRATION ================ 45111.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45112.2 LDB: Largest compute 3083 load 0.044302 is 13.5% of average load 0.328743 LDB: Average compute 0.011211 is 3.4% of average load 0.328743 LDB: TIME 45112.2 LOAD: AVG 0.328743 MAX 0.367093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45112.2 LOAD: AVG 0.328743 MAX 0.367093 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45112.2 LOAD: AVG 0.328743 MAX 0.346515 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45112.2 LDB: =============== DONE WITH MIGRATION ================ 45112.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43551500 429.088 -81.8138 -429.685 -81.8138 318.932 -268.938 -429.685 -268.938 -75.5835 GPRESSURE: 43551500 395.244 -129.981 -455.029 -32.0458 286.932 -372.008 -320.243 -274.002 9.17393 PRESSAVG: 43551500 23.9669 -25.1192 0.0185622 -25.1192 -0.746483 33.2427 0.0185623 33.2427 -4.26575 GPRESSAVG: 43551500 24.1223 -25.6945 0.26399 -23.3144 -0.0531277 35.4232 0.232723 34.0565 -5.78618 TIMING: 43551500 CPU: 45111.3, 0.00938432/step Wall: 45111.3, 0.00938432/step, 16.8097 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43551500 1894.3786 10412.8412 6872.2021 91.0382 -81536.7200 824.3872 0.0000 0.0000 24409.3789 -37032.4938 310.1976 -61441.8727 -36846.9651 310.2356 224.1455 230.4502 350421.7224 6.3182 6.0943 PRESSURE: 43552000 -473.578 -126.809 221.254 -126.809 -296.605 -34.6974 221.254 -34.6974 116.553 GPRESSURE: 43552000 -316.15 -55.9455 206.73 -92.2815 -286.162 -47.5541 196.168 21.4429 -4.32826 PRESSAVG: 43552000 49.1153 -42.1122 32.558 -42.1122 -43.4066 70.6751 32.558 70.6751 12.4165 GPRESSAVG: 43552000 48.5216 -41.3475 34.7789 -40.0366 -41.9319 70.0553 30.7675 68.7633 13.0135 TIMING: 43552000 CPU: 45115.9, 0.00930561/step Wall: 45115.9, 0.00930561/step, 16.6674 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43552000 1927.8341 10463.0071 6848.9483 93.8411 -81350.8487 568.1422 0.0000 0.0000 24454.8628 -36994.2130 310.7756 -61449.0758 -36819.7363 311.1715 -217.8766 -202.2135 350508.0749 6.0417 6.5344 PRESSURE: 43552500 -283.456 -106.886 63.8442 -106.886 -605.57 12.303 63.8442 12.303 -419.364 GPRESSURE: 43552500 -347.456 80.7862 137.163 -55.5894 -660.258 75.2331 -32.923 219.768 -295.705 PRESSAVG: 43552500 28.8288 -18.6697 -24.7521 -18.6697 -33.1638 46.6517 -24.7521 46.6517 6.29292 GPRESSAVG: 43552500 27.8911 -18.3019 -24.5953 -21.3299 -32.3091 46.556 -23.25 46.04 5.54151 TIMING: 43552500 CPU: 45120.6, 0.00937008/step Wall: 45120.6, 0.00937008/step, 16.7816 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43552500 1922.5415 10415.1403 6838.9098 93.2884 -81194.0677 383.9456 0.0000 0.0000 24456.6812 -37083.5609 310.7987 -61540.2421 -36904.2839 310.4796 -436.1303 -434.4729 351377.4293 0.6527 0.3745 LDB: ============= START OF LOAD BALANCING ============== 45126.8 LDB: ============== END OF LOAD BALANCING =============== 45126.8 LDB: =============== DONE WITH MIGRATION ================ 45126.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45127.2 LDB: Largest compute 1382 load 0.042442 is 12.9% of average load 0.329578 LDB: Average compute 0.011247 is 3.4% of average load 0.329578 LDB: TIME 45127.2 LOAD: AVG 0.329578 MAX 0.357692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45127.2 LOAD: AVG 0.329578 MAX 0.357692 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45127.2 LOAD: AVG 0.329578 MAX 0.347242 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45127.2 LDB: =============== DONE WITH MIGRATION ================ 45127.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43553000 219.072 -355.045 -54.3628 -355.045 79.3338 144.18 -54.3628 144.18 463.391 GPRESSURE: 43553000 228.972 -273.475 -229.848 -224.32 59.5386 41.5877 -144.965 200.997 495.085 PRESSAVG: 43553000 80.3492 2.66825 36.5336 2.66825 -64.5265 62.019 36.5336 62.019 0.118613 GPRESSAVG: 43553000 81.0436 4.29945 36.1961 3.98266 -65.6337 62.2353 37.0792 60.5062 -0.573348 TIMING: 43553000 CPU: 45125.3, 0.00933726/step Wall: 45125.3, 0.00933726/step, 16.7215 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43553000 1820.2432 10534.0967 6957.1129 101.1772 -81260.2791 543.6383 0.0000 0.0000 24274.4407 -37029.5701 308.4828 -61304.0108 -36859.8714 310.5055 253.9322 261.1984 350171.3084 5.3138 4.9455 PRESSURE: 43553500 -172.898 256.955 30.6372 256.955 -506.269 303.997 30.6372 303.997 13.82 GPRESSURE: 43553500 -199.939 261.011 47.3169 173.289 -413.553 167.323 -44.105 93.4735 21.7305 PRESSAVG: 43553500 -62.8203 -12.4612 -9.82147 -12.4612 -0.898373 -5.31565 -9.82147 -5.31565 49.3958 GPRESSAVG: 43553500 -62.0486 -14.5458 -9.9807 -10.5701 -1.5057 -7.61896 -8.75922 -4.4463 50.0363 TIMING: 43553500 CPU: 45129.9, 0.00928366/step Wall: 45129.9, 0.00928366/step, 16.6242 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43553500 1955.2797 10469.0834 6863.5418 92.2721 -81542.7046 669.9167 0.0000 0.0000 24519.0201 -36973.5909 311.5909 -61492.6109 -36795.7674 310.3597 -221.7824 -197.2540 351804.9101 -4.7743 -4.5060 PRESSURE: 43554000 689.93 41.491 -59.0567 41.491 -68.6391 248.07 -59.0567 248.07 249.585 GPRESSURE: 43554000 738.621 -18.3374 -77.2765 20.7475 -1.10233 453.005 -99.9338 320.208 231.514 PRESSAVG: 43554000 -88.9509 9.00329 -3.59107 9.00329 19.2521 27.998 -3.59107 27.998 -3.96402 GPRESSAVG: 43554000 -91.255 8.14188 -4.12423 7.47283 19.7219 26.8403 -2.03663 29.0174 -3.49101 TIMING: 43554000 CPU: 45134.5, 0.00925301/step Wall: 45134.5, 0.00925302/step, 16.568 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43554000 1869.1469 10587.9663 6857.9884 94.7313 -81533.9145 746.8927 0.0000 0.0000 24469.0400 -36908.1489 310.9557 -61377.1889 -36731.1954 311.0809 290.2921 323.0108 349854.6505 -24.5543 -25.0080 PRESSURE: 43554500 -180.705 -16.9281 -461.468 -16.9281 -299.941 188.005 -461.468 188.005 305.357 GPRESSURE: 43554500 -76.1134 -93.9823 -371.252 126.276 -382.15 188.077 -279.88 31.7958 347.739 PRESSAVG: 43554500 -25.4335 25.6628 5.74826 25.6628 -0.26835 76.4757 5.74826 76.4757 5.74262 GPRESSAVG: 43554500 -23.3464 26.3003 5.34374 27.468 0.921375 76.4544 4.32457 78.0959 4.5334 TIMING: 43554500 CPU: 45139.1, 0.00921459/step Wall: 45139.1, 0.00921459/step, 16.498 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43554500 1872.3873 10408.4437 6886.5256 95.7410 -81379.7670 513.2791 0.0000 0.0000 24382.3254 -37221.0649 309.8538 -61603.3903 -37047.6219 310.0153 -58.4295 -36.8416 350610.9845 -6.6531 -5.9639 LDB: ============= START OF LOAD BALANCING ============== 45141.6 LDB: ============== END OF LOAD BALANCING =============== 45141.6 LDB: =============== DONE WITH MIGRATION ================ 45141.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45142 LDB: Largest compute 3084 load 0.050275 is 15.2% of average load 0.330025 LDB: Average compute 0.011238 is 3.4% of average load 0.330025 LDB: TIME 45142 LOAD: AVG 0.330025 MAX 0.357595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45142 LOAD: AVG 0.330025 MAX 0.357595 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45142 LOAD: AVG 0.330025 MAX 0.347743 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45142 LDB: =============== DONE WITH MIGRATION ================ 45142 Info: useSync: 1 useProxySync: 0 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 19.7784 295.944 -84.2955 295.944 -658.721 -141.125 -84.2955 -141.125 -319.674 GPRESSURE: 43555000 -10.93 251.226 72.2264 110.122 -492.307 -79.292 34.9144 -238.924 -418.166 PRESSAVG: 43555000 27.9469 12.0199 -31.7641 12.0199 -3.93583 27.3093 -31.7641 27.3093 -26.5741 GPRESSAVG: 43555000 27.9242 14.5205 -31.8091 8.7031 -3.30896 29.4944 -33.5879 26.254 -24.5774 TIMING: 43555000 CPU: 45143.8, 0.00931732/step Wall: 45143.8, 0.00931732/step, 16.6806 hours remaining, 3901.652344 MB of memory 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 1916.7973 10493.0029 6882.0707 82.1410 -81322.7445 415.6363 0.0000 0.0000 24453.8305 -37079.2658 310.7625 -61533.0963 -36897.1419 310.3125 -319.5390 -307.1343 349759.4453 -0.8543 0.0126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43555000 PRESSURE: 43555500 -185.686 136.716 -299.686 136.716 -146.179 117.428 -299.686 117.428 -389.226 GPRESSURE: 43555500 -31.32 77.8018 -180.325 -17.255 -143.825 -35.413 -256.205 -24.5706 -527.305 PRESSAVG: 43555500 50.9732 -7.73691 2.6344 -7.73691 -79.4388 -21.4414 2.6344 -21.4414 14.7127 GPRESSAVG: 43555500 53.1394 -8.39715 3.10697 -8.58496 -79.0858 -24.2366 1.69751 -20.7052 15.0925 TIMING: 43555500 CPU: 45148.5, 0.00931451/step Wall: 45148.5, 0.00931451/step, 16.6743 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43555500 1968.5225 10448.0818 6868.0793 96.1793 -81779.3990 617.4830 0.0000 0.0000 24402.8350 -37378.2181 310.1144 -61781.0532 -37199.2758 309.7939 -240.3638 -234.1498 349910.3980 -4.5843 -3.6180 PRESSURE: 43556000 410.34 -127.7 -110.905 -127.7 383.056 93.2617 -110.905 93.2617 -12.8339 GPRESSURE: 43556000 403.391 -144.108 -87.1891 -206.216 335.185 60.4518 -120.95 38.4134 29.3175 PRESSAVG: 43556000 -35.5 -49.27 -15.6454 -49.27 30.2495 26.2273 -15.6454 26.2273 12.9157 GPRESSAVG: 43556000 -36.21 -47.5531 -16.1715 -48.0906 28.7654 25.6239 -15.6345 26.283 14.4488 TIMING: 43556000 CPU: 45153.1, 0.00931276/step Wall: 45153.1, 0.00931276/step, 16.6698 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43556000 1934.1185 10455.1467 6914.6305 109.2840 -81675.8049 811.4997 0.0000 0.0000 24258.1257 -37192.9996 308.2754 -61451.1253 -37019.8009 310.3035 260.1873 255.9645 349718.8441 2.5551 2.3347 LDB: ============= START OF LOAD BALANCING ============== 45156.5 LDB: ============== END OF LOAD BALANCING =============== 45156.5 LDB: =============== DONE WITH MIGRATION ================ 45156.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45156.9 LDB: Largest compute 1184 load 0.042624 is 13.0% of average load 0.328153 LDB: Average compute 0.011220 is 3.4% of average load 0.328153 LDB: TIME 45156.9 LOAD: AVG 0.328153 MAX 0.357299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45156.9 LOAD: AVG 0.328153 MAX 0.357299 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45156.9 LOAD: AVG 0.328153 MAX 0.345748 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45156.9 LDB: =============== DONE WITH MIGRATION ================ 45156.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43556500 -281.078 -76.3785 -251.636 -76.3785 4.99657 -163.973 -251.636 -163.973 161.754 GPRESSURE: 43556500 -159.393 6.58657 -287.899 -253.634 56.9752 -132.903 -123.187 -301.841 100.467 PRESSAVG: 43556500 -32.5945 0.873019 -27.7813 0.873019 23.5401 -2.05131 -27.7813 -2.05131 -12.9565 GPRESSAVG: 43556500 -30.7161 0.574547 -27.6925 3.38975 22.2108 -1.28208 -26.6673 -0.498142 -13.3951 TIMING: 43556500 CPU: 45157.8, 0.00927584/step Wall: 45157.8, 0.00927584/step, 16.6025 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43556500 1872.7021 10422.4303 6832.7604 76.3095 -81520.3003 534.2730 0.0000 0.0000 24405.5303 -37376.2947 310.1487 -61781.8250 -37194.5017 309.5469 -38.1090 -0.6502 350927.0209 -7.3370 -7.3001 PRESSURE: 43557000 475.76 -83.7499 -410.619 -83.7499 -342.507 132.163 -410.619 132.163 181.244 GPRESSURE: 43557000 485.638 -192.551 -310.632 14.9836 -88.5376 65.4535 -429.161 103.102 57.8287 PRESSAVG: 43557000 -5.57679 -63.125 -6.71478 -63.125 6.23054 -33.438 -6.71478 -33.438 8.48188 GPRESSAVG: 43557000 -5.68489 -62.3903 -7.82812 -63.4895 8.04506 -33.1251 -7.23633 -33.5225 7.01625 TIMING: 43557000 CPU: 45162.4, 0.00930321/step Wall: 45162.4, 0.00930321/step, 16.6502 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43557000 1936.9487 10573.3773 6855.6035 87.3814 -81541.9511 564.7493 0.0000 0.0000 24199.4536 -37324.4373 307.5298 -61523.8910 -37149.9864 308.4182 104.8324 151.6431 350191.4680 3.0452 3.1255 PRESSURE: 43557500 -413.819 104.891 210.558 104.891 144.151 190.191 210.558 190.191 -216.696 GPRESSURE: 43557500 -162.354 81.7047 263.97 37.7137 124.28 130.34 23.4832 93.3859 -302.723 PRESSAVG: 43557500 -36.2315 -31.3837 -47.722 -31.3837 83.5814 -15.0245 -47.722 -15.0245 12.4381 GPRESSAVG: 43557500 -36.5651 -33.6457 -49.3131 -31.6946 84.4619 -17.1715 -45.3938 -15.6472 12.1639 TIMING: 43557500 CPU: 45167.1, 0.00933367/step Wall: 45167.1, 0.00933367/step, 16.7034 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43557500 1917.0701 10349.8230 6929.6262 86.6806 -81484.2490 653.6451 0.0000 0.0000 24312.5192 -37234.8847 308.9667 -61547.4039 -37058.1831 309.5846 -162.1214 -113.5991 349725.9681 19.9293 20.0202 LDB: ============= START OF LOAD BALANCING ============== 45171.4 LDB: ============== END OF LOAD BALANCING =============== 45171.4 LDB: =============== DONE WITH MIGRATION ================ 45171.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45171.8 LDB: Largest compute 3084 load 0.043957 is 13.3% of average load 0.329878 LDB: Average compute 0.011226 is 3.4% of average load 0.329878 LDB: TIME 45171.8 LOAD: AVG 0.329878 MAX 0.359288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45171.8 LOAD: AVG 0.329878 MAX 0.359288 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45171.8 LOAD: AVG 0.329878 MAX 0.347196 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45171.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45171.8 PRESSURE: 43558000 -77.609 19.6446 -85.5188 19.6446 -426.652 -317.922 -85.5188 -317.922 -201.553 GPRESSURE: 43558000 -51.5409 19.7797 -84.5675 16.9775 -374.262 -190.453 -75.0569 -281.415 -203.542 PRESSAVG: 43558000 18.3696 -54.3061 -1.02435 -54.3061 -0.948405 -32.0299 -1.02435 -32.0299 22.3843 GPRESSAVG: 43558000 18.4222 -53.429 -1.51592 -55.4197 -0.055673 -31.3064 0.0969165 -31.155 22.2409 TIMING: 43558000 CPU: 45171.7, 0.00930146/step Wall: 45171.7, 0.00930146/step, 16.6444 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43558000 1968.4787 10438.5613 6828.1221 74.8876 -81315.7159 602.2180 0.0000 0.0000 24541.4566 -36861.9915 311.8760 -61403.4482 -36682.2290 310.5079 -235.2713 -209.7818 350080.5456 13.2685 13.5358 PRESSURE: 43558500 24.7395 -240.739 -273.46 -240.739 498.138 37.7932 -273.46 37.7932 -44.4234 GPRESSURE: 43558500 131.285 -240.053 -205.13 -187.949 434.994 -2.80694 -165.048 117.61 -8.60157 PRESSAVG: 43558500 -38.801 -19.9822 -56.3188 -19.9822 1.48263 -41.5525 -56.3188 -41.5525 -12.7471 GPRESSAVG: 43558500 -38.7744 -19.7377 -54.7274 -20.1256 1.58896 -43.058 -56.1428 -41.6724 -15.0144 TIMING: 43558500 CPU: 45176.3, 0.00922949/step Wall: 45176.3, 0.00922949/step, 16.5144 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43558500 1915.1221 10399.7953 6889.2451 93.2934 -81667.5002 845.9243 0.0000 0.0000 24570.8370 -36953.2830 312.2494 -61524.1200 -36775.4386 311.0777 159.4846 185.8925 349558.3989 -16.6885 -17.3999 PRESSURE: 43559000 -418.192 -218.132 30.519 -218.132 129.945 121.025 30.519 121.025 255.126 GPRESSURE: 43559000 -350.167 -383.972 19.6191 -340.841 97.671 19.8797 11.6249 88.0738 287.768 PRESSAVG: 43559000 -6.12099 -63.3671 -30.527 -63.3671 26.1649 5.34404 -30.527 5.34404 0.586606 GPRESSAVG: 43559000 -5.08136 -65.7531 -31.4548 -65.1776 26.796 5.57025 -32.8357 6.20461 -0.270834 TIMING: 43559000 CPU: 45181, 0.00926365/step Wall: 45181, 0.00926365/step, 16.5742 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43559000 1970.5222 10380.4892 6921.0976 88.3364 -81394.1846 661.9819 0.0000 0.0000 24334.4026 -37037.3548 309.2448 -61371.7574 -36865.1739 311.3232 -11.0405 11.7575 351924.3779 6.8768 7.1479 LDB: ============= START OF LOAD BALANCING ============== 45186.2 LDB: ============== END OF LOAD BALANCING =============== 45186.2 LDB: =============== DONE WITH MIGRATION ================ 45186.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45186.6 LDB: Largest compute 3084 load 0.043843 is 13.3% of average load 0.328867 LDB: Average compute 0.011203 is 3.4% of average load 0.328867 LDB: TIME 45186.6 LOAD: AVG 0.328867 MAX 0.357874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45186.6 LOAD: AVG 0.328867 MAX 0.357874 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45186.6 LOAD: AVG 0.328867 MAX 0.346461 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45186.6 LDB: =============== DONE WITH MIGRATION ================ 45186.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43559500 -219.549 -83.258 352.202 -83.258 236.091 -75.7868 352.202 -75.7868 -169.081 GPRESSURE: 43559500 -58.9292 -108.65 182.771 -98.0837 169.548 32.5819 514.142 -30.6214 -198.041 PRESSAVG: 43559500 -29.9641 -18.3211 0.976257 -18.3211 35.8249 -84.5057 0.976257 -84.5057 -9.01931 GPRESSAVG: 43559500 -28.3066 -17.7649 1.81899 -18.6498 35.162 -85.5781 2.90749 -84.3214 -9.62267 TIMING: 43559500 CPU: 45185.6, 0.00926385/step Wall: 45185.6, 0.00926385/step, 16.5733 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43559500 1883.8427 10452.7435 6856.9494 85.6295 -81441.3943 733.9895 0.0000 0.0000 24316.5403 -37111.6994 309.0178 -61428.2396 -36928.1147 310.5965 -50.8464 -29.1406 350001.0627 -1.0528 -0.9224 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 -400.423 -19.3416 23.4455 -19.3416 -492.019 74.7946 23.4455 74.7946 -257.242 GPRESSURE: 43560000 -359.115 31.8906 160.081 31.2352 -487.5 128.326 50.4524 63.0745 -225.763 PRESSAVG: 43560000 -51.6966 3.28346 -18.3906 3.28346 -11.2018 -50.0692 -18.3906 -50.0692 -16.1875 GPRESSAVG: 43560000 -51.736 2.94825 -18.5247 3.18168 -10.9078 -50.6748 -19.6278 -49.6614 -17.5828 TIMING: 43560000 CPU: 45190.2, 0.00927609/step Wall: 45190.2, 0.00927609/step, 16.5939 hours remaining, 3901.652344 MB of memory 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 1938.4644 10342.6591 6836.7034 106.8941 -81608.4581 696.2880 0.0000 0.0000 24313.4554 -37373.9937 308.9786 -61687.4491 -37190.4069 309.5442 -383.2281 -357.4594 351634.0701 -26.3620 -26.7422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43560000 PRESSURE: 43560500 95.5203 -25.4557 -359.291 -25.4557 168.233 225.495 -359.291 225.495 16.777 GPRESSURE: 43560500 90.2076 -140.267 -462.726 152.06 183.904 172.67 -262.943 147.887 15.6883 PRESSAVG: 43560500 3.88182 -8.22324 -28.3144 -8.22324 18.3561 -24.1826 -28.3144 -24.1826 21.0209 GPRESSAVG: 43560500 4.83802 -9.29315 -27.3311 -7.99398 17.5039 -22.9264 -29.025 -25.6203 21.5981 TIMING: 43560500 CPU: 45194.9, 0.00930175/step Wall: 45194.9, 0.00930175/step, 16.6385 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43560500 1948.2577 10454.4413 6897.2172 88.4103 -81886.1710 727.0949 0.0000 0.0000 24432.1482 -37338.6014 310.4869 -61770.7497 -37164.9134 309.4693 93.5100 96.6000 348108.4936 14.4196 14.6467 LDB: ============= START OF LOAD BALANCING ============== 45201.1 LDB: ============== END OF LOAD BALANCING =============== 45201.1 LDB: =============== DONE WITH MIGRATION ================ 45201.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45201.4 LDB: Largest compute 3083 load 0.045036 is 13.7% of average load 0.328994 LDB: Average compute 0.011267 is 3.4% of average load 0.328994 LDB: TIME 45201.4 LOAD: AVG 0.328994 MAX 0.350881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45201.4 LOAD: AVG 0.328994 MAX 0.350881 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45201.4 LOAD: AVG 0.328994 MAX 0.346606 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45201.4 LDB: =============== DONE WITH MIGRATION ================ 45201.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43561000 -450.576 -46.997 -181.899 -46.997 -739.279 79.3663 -181.899 79.3663 -354.894 GPRESSURE: 43561000 -361.056 -68.2278 -218.118 -140.574 -605.64 147.301 -136.551 7.73116 -552.812 PRESSAVG: 43561000 42.9485 36.0477 -1.66532 36.0477 -21.8154 -5.84648 -1.66532 -5.84648 22.5235 GPRESSAVG: 43561000 41.1034 35.2572 -2.47189 35.8223 -19.4404 -7.64172 -2.6655 -7.48157 21.8302 TIMING: 43561000 CPU: 45199.5, 0.00928462/step Wall: 45199.5, 0.00928462/step, 16.6066 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43561000 2001.7420 10481.8124 6876.4609 101.4092 -81482.7733 539.4445 0.0000 0.0000 24500.1434 -36981.7608 311.3510 -61481.9042 -36803.2820 310.4534 -514.9165 -506.5031 350124.1048 14.5522 14.4977 PRESSURE: 43561500 -228.382 113.619 -353.664 113.619 -122.472 -46.5202 -353.664 -46.5202 -760.185 GPRESSURE: 43561500 -143.296 22.3485 -433.319 -32.6098 -201.629 -138.661 -383.741 -109.218 -688.701 PRESSAVG: 43561500 61.2492 -3.4912 -3.04389 -3.4912 2.61068 3.95815 -3.04389 3.95815 -6.23492 GPRESSAVG: 43561500 61.8682 -2.74778 -0.893074 -5.33027 2.46148 3.12636 -3.4055 4.3578 -6.15655 TIMING: 43561500 CPU: 45204.2, 0.00929733/step Wall: 45204.2, 0.00929733/step, 16.628 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43561500 1941.2155 10441.0075 6826.1374 85.6249 -81525.3975 558.1111 0.0000 0.0000 24429.5295 -37243.7717 310.4536 -61673.3012 -37069.1829 310.4023 -370.3463 -344.5417 350463.4274 19.2083 19.3910 PRESSURE: 43562000 256.771 -125.352 -320.341 -125.352 176.822 304.375 -320.341 304.375 667.339 GPRESSURE: 43562000 287.722 14.4195 -381.334 -239.047 331.846 207.674 -307.819 249.184 611.003 PRESSAVG: 43562000 -23.228 -76.1196 8.02581 -76.1196 41.4198 15.6915 8.02581 15.6915 12.5233 GPRESSAVG: 43562000 -24.3566 -75.7737 6.47536 -77.6274 42.0277 15.8607 7.88392 17.6302 12.5623 TIMING: 43562000 CPU: 45208.8, 0.00925554/step Wall: 45208.8, 0.00925554/step, 16.552 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43562000 1908.3106 10531.9431 6890.7165 108.8062 -81913.9499 949.1235 0.0000 0.0000 24492.0896 -37032.9604 311.2487 -61525.0500 -36854.7284 311.1940 366.9775 410.1902 349960.5327 10.2384 10.0778 PRESSURE: 43562500 -116.595 -216.874 -29.8235 -216.874 -590.846 66.8545 -29.8235 66.8545 6.2204 GPRESSURE: 43562500 -109.952 -266.1 -30.6136 -277.275 -728.769 150.902 -89.1607 256.918 148.475 PRESSAVG: 43562500 -32.0357 -7.7953 -23.563 -7.7953 13.6402 -16.5857 -23.563 -16.5857 6.54315 GPRESSAVG: 43562500 -31.0406 -8.40378 -23.2839 -6.86888 13.8649 -17.3972 -22.5554 -17.3904 5.51603 TIMING: 43562500 CPU: 45213.5, 0.00929387/step Wall: 45213.5, 0.00929387/step, 16.6193 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43562500 1948.7679 10370.1727 6869.9603 90.0510 -81770.0059 714.8041 0.0000 0.0000 24500.5013 -37275.7485 311.3556 -61776.2498 -37095.5560 310.7656 -233.7400 -230.0821 350249.1426 -3.9508 -3.8866 LDB: ============= START OF LOAD BALANCING ============== 45215.9 LDB: ============== END OF LOAD BALANCING =============== 45215.9 LDB: =============== DONE WITH MIGRATION ================ 45215.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45216.3 LDB: Largest compute 3084 load 0.042624 is 12.9% of average load 0.329173 LDB: Average compute 0.011225 is 3.4% of average load 0.329173 LDB: TIME 45216.3 LOAD: AVG 0.329173 MAX 0.358333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45216.3 LOAD: AVG 0.329173 MAX 0.358333 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45216.3 LOAD: AVG 0.329173 MAX 0.346879 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45216.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45216.3 PRESSURE: 43563000 -677.541 -108.883 -336.692 -108.883 -66.9481 6.39516 -336.692 6.39516 -405.658 GPRESSURE: 43563000 -471.911 -182.241 -98.565 -112.846 -195.532 66.8382 -299.714 2.64124 -376.547 PRESSAVG: 43563000 -22.457 -6.81596 -25.318 -6.81596 0.545806 17.9032 -25.318 17.9032 -9.81265 GPRESSAVG: 43563000 -22.4421 -8.75484 -23.7668 -7.23114 0.560976 19.6104 -26.1213 17.7138 -10.2188 TIMING: 43563000 CPU: 45218.1, 0.00924799/step Wall: 45218.1, 0.00924799/step, 16.5359 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43563000 1936.8385 10466.2035 6818.3614 83.2306 -81534.8801 631.3203 0.0000 0.0000 24317.1896 -37281.7363 309.0260 -61598.9258 -37105.7736 310.5291 -383.3823 -347.9967 349645.6130 -10.5746 -10.7000 PRESSURE: 43563500 -835.474 -357.553 -41.3507 -357.553 -245.601 125.077 -41.3507 125.077 -797.825 GPRESSURE: 43563500 -832.216 -361.539 -55.1672 -436.582 -173.208 112.145 146.383 30.7147 -864.558 PRESSAVG: 43563500 -9.00508 -35.2933 -22.8737 -35.2933 -40.7171 -74.1373 -22.8737 -74.1373 -11.762 GPRESSAVG: 43563500 -4.6536 -33.077 -23.5657 -35.7466 -41.7072 -72.5314 -24.5736 -75.3221 -10.6295 TIMING: 43563500 CPU: 45222.7, 0.00926669/step Wall: 45222.7, 0.00926669/step, 16.5681 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43563500 1873.7966 10385.2784 6838.7185 79.1060 -81300.1937 395.9649 0.0000 0.0000 24264.2118 -37463.1175 308.3528 -61727.3293 -37289.9366 308.7892 -626.3002 -623.3270 351325.0726 -20.4947 -18.9968 PRESSURE: 43564000 -490.5 -63.493 414.673 -63.493 -470.952 -32.0192 414.673 -32.0192 88.5292 GPRESSURE: 43564000 -510.166 -143.179 424.028 -94.7452 -390.481 -118.99 251.119 -44.3307 126.772 PRESSAVG: 43564000 -5.44964 -23.8527 57.1004 -23.8527 3.0504 -0.985505 57.1004 -0.985505 -10.4736 GPRESSAVG: 43564000 -4.35612 -24.5623 56.2519 -24.5817 4.42979 -2.71705 55.4932 -1.40422 -9.13866 TIMING: 43564000 CPU: 45227.3, 0.00925695/step Wall: 45227.3, 0.00925695/step, 16.5494 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43564000 1913.7018 10373.1672 6823.3131 87.2602 -81376.7006 634.0458 0.0000 0.0000 24352.4730 -37192.7395 309.4744 -61545.2125 -37024.5400 309.3649 -290.9744 -257.9582 350900.7504 -4.2909 -3.0217 LDB: ============= START OF LOAD BALANCING ============== 45230.7 LDB: ============== END OF LOAD BALANCING =============== 45230.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45230.7 LDB: ============= START OF LOAD BALANCING ============== 45231.1 LDB: Largest compute 1536 load 0.043068 is 13.1% of average load 0.328610 LDB: Average compute 0.011202 is 3.4% of average load 0.328610 LDB: TIME 45231.1 LOAD: AVG 0.32861 MAX 0.357904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45231.1 LOAD: AVG 0.32861 MAX 0.357904 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45231.1 LOAD: AVG 0.32861 MAX 0.346385 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45231.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45231.1 PRESSURE: 43564500 292.764 -220.472 -134.144 -220.472 96.0364 -156.484 -134.144 -156.484 420.765 GPRESSURE: 43564500 355.363 -169.167 19.5792 -171.514 131.856 -117.167 -156.039 -160.438 393.355 PRESSAVG: 43564500 -6.09663 -31.2421 59.0495 -31.2421 4.85496 -38.0992 59.0495 -38.0992 4.59408 GPRESSAVG: 43564500 -7.33766 -30.6662 59.6719 -30.9311 5.4531 -37.3516 59.4009 -39.0994 5.44516 TIMING: 43564500 CPU: 45232, 0.00925727/step Wall: 45232, 0.00925727/step, 16.5487 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43564500 1876.1398 10434.1445 6845.3075 97.4347 -81422.7647 677.6196 0.0000 0.0000 24339.4738 -37152.6449 309.3092 -61492.1187 -36974.9133 309.1182 269.8550 293.5246 350234.0569 1.1175 1.1869 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 -161.199 225.906 21.5499 225.906 -657.191 245.243 21.5499 245.243 711.362 GPRESSURE: 43565000 -167.601 50.9671 57.7666 289.175 -490.521 84.9907 -46.7533 94.8496 658.23 PRESSAVG: 43565000 -21.8482 23.4584 15.5533 23.4584 22.0203 -5.91363 15.5533 -5.91363 -5.35564 GPRESSAVG: 43565000 -22.6026 25.6799 16.5914 23.3225 21.6096 -5.7103 15.0888 -5.23312 -6.11152 TIMING: 43565000 CPU: 45236.6, 0.00928099/step Wall: 45236.6, 0.00928099/step, 16.5898 hours remaining, 3901.652344 MB of memory 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 1869.2699 10201.4094 6948.7080 81.3049 -81260.4722 573.9926 0.0000 0.0000 24441.6700 -37144.1174 310.6079 -61585.7874 -36966.3079 309.8255 -35.6761 0.0360 350389.6619 -1.7279 -2.3682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43565000 PRESSURE: 43565500 -423.852 340.033 35.771 340.033 -294.67 284.269 35.771 284.269 82.6317 GPRESSURE: 43565500 -463.243 192.366 -28.748 343.482 -234.934 428.919 41.7584 289.937 148.17 PRESSAVG: 43565500 30.9385 -72.9841 24.0833 -72.9841 -17.5305 9.60383 24.0833 9.60383 3.56528 GPRESSAVG: 43565500 30.6048 -73.5887 21.7022 -71.595 -16.915 11.179 25.0265 10.5129 2.75407 TIMING: 43565500 CPU: 45241.2, 0.00926662/step Wall: 45241.2, 0.00926661/step, 16.5628 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43565500 1896.7808 10411.5031 6924.3075 86.3438 -81098.5108 447.6977 0.0000 0.0000 24187.5435 -37144.3343 307.3785 -61331.8778 -36974.4153 309.7244 -211.9632 -183.3353 350826.6235 5.6578 5.4813 LDB: ============= START OF LOAD BALANCING ============== 45245.6 LDB: ============== END OF LOAD BALANCING =============== 45245.6 LDB: =============== DONE WITH MIGRATION ================ 45245.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45245.9 LDB: Largest compute 3020 load 0.040406 is 12.3% of average load 0.328457 LDB: Average compute 0.011195 is 3.4% of average load 0.328457 LDB: TIME 45245.9 LOAD: AVG 0.328457 MAX 0.361692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45245.9 LOAD: AVG 0.328457 MAX 0.361692 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45245.9 LOAD: AVG 0.328457 MAX 0.345993 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45245.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45245.9 PRESSURE: 43566000 -738.079 -228.281 61.2072 -228.281 -228.263 -114.578 61.2072 -114.578 -648.93 GPRESSURE: 43566000 -643.514 -269.903 38.6587 -346.975 -436.531 -143.624 147.35 -195.979 -509.552 PRESSAVG: 43566000 39.859 41.9987 27.2437 41.9987 22.5708 -37.9917 27.2437 -37.9917 -20.0917 GPRESSAVG: 43566000 40.8382 41.3645 28.4155 41.7447 23.4955 -38.0621 27.5249 -37.4607 -19.8647 TIMING: 43566000 CPU: 45245.9, 0.00927153/step Wall: 45245.9, 0.00927153/step, 16.5703 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43566000 1958.2908 10481.8055 6900.6664 92.2668 -81337.3237 624.1340 0.0000 0.0000 24256.7260 -37023.4341 308.2576 -61280.1602 -36840.8908 311.0819 -538.4240 -529.8660 351292.1702 14.1127 14.8230 PRESSURE: 43566500 38.7399 94.9259 -32.3904 94.9259 224.348 146.939 -32.3904 146.939 202.872 GPRESSURE: 43566500 60.6183 165.258 58.1759 34.5632 181.213 155.507 -31.7577 42.7603 244.615 PRESSAVG: 43566500 -13.2371 -5.21793 19.8603 -5.21793 15.0645 24.8831 19.8603 24.8831 20.0031 GPRESSAVG: 43566500 -14.7282 -3.47019 20.3423 -5.19924 14.1538 24.3124 21.3948 23.3484 19.3023 TIMING: 43566500 CPU: 45250.5, 0.00926631/step Wall: 45250.5, 0.00926631/step, 16.5597 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43566500 1911.3944 10475.3586 6896.9394 88.8644 -81759.7209 816.4045 0.0000 0.0000 24450.0866 -37120.6729 310.7149 -61570.7595 -36941.1486 310.8679 155.3199 162.1490 350195.5285 7.2768 6.2426 PRESSURE: 43567000 -351.947 -283.776 49.2906 -283.776 -115.003 -11.3791 49.2906 -11.3791 -394.03 GPRESSURE: 43567000 -328.435 -407.436 55.5209 -397.032 -127.27 -112.202 -12.4639 75.9092 -387.051 PRESSAVG: 43567000 -23.9114 -58.6729 19.4668 -58.6729 65.9646 -25.0745 19.4668 -25.0745 7.84734 GPRESSAVG: 43567000 -24.9107 -59.631 18.8704 -58.3671 64.3027 -25.0798 20.7869 -22.8757 7.39576 TIMING: 43567000 CPU: 45255.2, 0.00927122/step Wall: 45255.2, 0.00927122/step, 16.5672 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43567000 1928.2346 10486.9194 6867.2440 80.5098 -81615.8106 728.3627 0.0000 0.0000 24435.1541 -37089.3861 310.5251 -61524.5402 -36907.7704 310.5820 -286.9930 -280.9186 350535.3160 16.6335 15.5959 LDB: ============= START OF LOAD BALANCING ============== 45260.4 LDB: ============== END OF LOAD BALANCING =============== 45260.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45260.4 LDB: ============= START OF LOAD BALANCING ============== 45260.8 LDB: Largest compute 3084 load 0.044220 is 13.4% of average load 0.329616 LDB: Average compute 0.011234 is 3.4% of average load 0.329616 LDB: TIME 45260.8 LOAD: AVG 0.329616 MAX 0.35389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45260.8 LOAD: AVG 0.329616 MAX 0.35389 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45260.8 LOAD: AVG 0.329616 MAX 0.347394 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45260.8 LDB: =============== DONE WITH MIGRATION ================ 45260.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43567500 -246.772 148.362 244.504 148.362 -18.2744 127.401 244.504 127.401 -731.143 GPRESSURE: 43567500 -290.565 151.289 166.402 270.523 -59.5976 106.509 303.214 164.176 -682.794 PRESSAVG: 43567500 -3.86582 -11.5288 30.0416 -11.5288 -1.86778 -3.10641 30.0416 -3.10641 25.1776 GPRESSAVG: 43567500 -2.99473 -10.1017 30.0332 -13 0.195222 -3.27191 32.5735 -3.55263 23.9699 TIMING: 43567500 CPU: 45259.8, 0.00928964/step Wall: 45259.8, 0.00928964/step, 16.5988 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43567500 1914.1179 10352.3380 6879.1327 92.7344 -81362.8568 513.3054 0.0000 0.0000 24312.2132 -37299.0151 308.9628 -61611.2283 -37121.2904 310.7496 -332.0630 -344.3190 350967.1054 6.4813 7.0568 PRESSURE: 43568000 345.061 -334.524 200.521 -334.524 -79.1234 -201.194 200.521 -201.194 -110.054 GPRESSURE: 43568000 272.513 -155.492 379.184 -409.604 21.5578 -173.255 -102.858 -163.977 -56.6584 PRESSAVG: 43568000 68.0886 -89.4357 33.3438 -89.4357 -59.9749 41.2695 33.3438 41.2695 -20.8594 GPRESSAVG: 43568000 68.9858 -86.4154 32.6914 -89.9975 -60.6133 40.9495 33.7787 42.3437 -20.4124 TIMING: 43568000 CPU: 45264.4, 0.00925215/step Wall: 45264.4, 0.00925215/step, 16.5305 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43568000 1843.3423 10364.6191 6832.1047 90.1275 -81173.5823 495.1933 0.0000 0.0000 24374.7491 -37173.4463 309.7575 -61548.1954 -36989.5150 309.7178 51.9614 79.1374 350065.3715 -4.2486 -4.0133 PRESSURE: 43568500 -226.532 72.9374 173.545 72.9374 277.626 -68.9414 173.545 -68.9414 -478.058 GPRESSURE: 43568500 -83.9631 185.824 52.3606 -7.76586 174.544 -93.7743 -43.9211 57.0403 -490.076 PRESSAVG: 43568500 -47.0453 -14.2415 44.0842 -14.2415 35.9284 52.1849 44.0842 52.1849 29.8857 GPRESSAVG: 43568500 -48.3874 -15.073 45.5451 -14.0141 35.9312 52.0687 43.1967 54.2766 28.3142 TIMING: 43568500 CPU: 45269.1, 0.00927677/step Wall: 45269.1, 0.00927677/step, 16.5732 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43568500 1873.8556 10315.7916 6879.1070 89.1751 -81207.0330 487.4813 0.0000 0.0000 24412.0656 -37149.5568 310.2317 -61561.6224 -36969.3230 308.7159 -142.3214 -133.1650 351363.2948 6.2563 5.2860 LDB: ============= START OF LOAD BALANCING ============== 45275.2 LDB: ============== END OF LOAD BALANCING =============== 45275.2 LDB: =============== DONE WITH MIGRATION ================ 45275.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45275.6 LDB: Largest compute 454 load 0.042735 is 13.0% of average load 0.329606 LDB: Average compute 0.011227 is 3.4% of average load 0.329606 LDB: TIME 45275.6 LOAD: AVG 0.329606 MAX 0.352848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45275.6 LOAD: AVG 0.329606 MAX 0.352848 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45275.6 LOAD: AVG 0.329606 MAX 0.346992 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45275.6 LDB: =============== DONE WITH MIGRATION ================ 45275.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43569000 476.468 143.486 169.8 143.486 -22.3269 -47.0081 169.8 -47.0081 -120.702 GPRESSURE: 43569000 510.493 165.708 88.946 237.883 -46.0012 74.6641 7.11716 -81.1859 9.9503 PRESSAVG: 43569000 41.3592 -6.99621 -21.9116 -6.99621 -1.0251 -3.28057 -21.9116 -3.28057 -10.0197 GPRESSAVG: 43569000 41.0476 -4.46995 -22.6062 -7.40795 -2.76269 -5.31522 -21.3673 -3.12616 -10.7604 TIMING: 43569000 CPU: 45273.7, 0.00927777/step Wall: 45273.7, 0.00927777/step, 16.5737 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43569000 1916.0386 10450.8291 6906.0084 95.6517 -81601.7284 795.3500 0.0000 0.0000 24308.0822 -37129.7685 308.9103 -61437.8507 -36959.2531 309.5552 111.1463 158.1472 348904.3676 10.1048 9.1748 PRESSURE: 43569500 -604.007 -85.9857 -12.0939 -85.9857 311.204 109.111 -12.0939 109.111 101.616 GPRESSURE: 43569500 -446.652 -50.1125 36.2568 -33.0868 339.85 147.259 -34.9922 36.9298 -12.6694 PRESSAVG: 43569500 29.3662 -17.4782 -25.8197 -17.4782 9.67495 -26.8534 -25.8197 -26.8534 14.3299 GPRESSAVG: 43569500 31.2238 -17.7716 -25.7859 -16.769 9.52917 -24.5695 -27.1365 -25.9869 13.7284 TIMING: 43569500 CPU: 45278.3, 0.00925157/step Wall: 45278.3, 0.00925157/step, 16.5256 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43569500 1919.5853 10369.0021 6893.6929 93.1661 -81444.1958 778.5040 0.0000 0.0000 24336.9994 -37053.2460 309.2778 -61390.2454 -36876.7697 309.7930 -63.7288 -39.8239 350454.0869 17.7903 18.1605 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 -178.31 226.716 86.6339 226.716 154.484 -331.233 86.6339 -331.233 229.395 GPRESSURE: 43570000 6.14016 155.365 111.161 251.806 112.113 -180.587 126.475 -392.977 158.029 PRESSAVG: 43570000 2.72519 6.09183 -41.3486 6.09183 -25.0178 29.8974 -41.3486 29.8974 11.5477 GPRESSAVG: 43570000 2.64678 6.19301 -42.1722 6.34738 -25.7676 29.1908 -41.9224 30.7393 11.3607 TIMING: 43570000 CPU: 45282.9, 0.00923135/step Wall: 45282.9, 0.00923135/step, 16.4882 hours remaining, 3901.652344 MB of memory 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 1932.1568 10564.5353 6908.8714 82.9939 -81723.3148 792.8171 0.0000 0.0000 24484.9599 -36956.9803 311.1581 -61441.9403 -36792.2456 309.8362 68.5229 92.0942 350854.9053 -3.5816 -3.9200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43570000 PRESSURE: 43570500 118.324 75.9094 -214.468 75.9094 -252.33 -66.4405 -214.468 -66.4405 -52.1295 GPRESSURE: 43570500 162.726 -33.3349 -123.989 110.655 -156.949 -145.712 -19.6213 -183.375 -123.612 PRESSAVG: 43570500 -5.416 20.0875 -40.8681 20.0875 -5.27195 -21.5043 -40.8681 -21.5043 -12.4944 GPRESSAVG: 43570500 -6.32618 20.3154 -41.0866 19.1893 -3.77119 -22.7486 -40.032 -21.1049 -12.9833 TIMING: 43570500 CPU: 45287.5, 0.00919404/step Wall: 45287.5, 0.00919404/step, 16.4203 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43570500 1953.5471 10528.4253 6869.4177 81.2634 -81195.5244 505.8841 0.0000 0.0000 24287.8989 -36969.0879 308.6538 -61256.9868 -36798.0163 310.7485 -62.0452 -39.2782 351714.0569 -7.7275 -7.6936 LDB: ============= START OF LOAD BALANCING ============== 45290 LDB: ============== END OF LOAD BALANCING =============== 45290 LDB: =============== DONE WITH MIGRATION ================ 45290 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45290.4 LDB: Largest compute 3083 load 0.043336 is 13.2% of average load 0.328313 LDB: Average compute 0.011200 is 3.4% of average load 0.328313 LDB: TIME 45290.4 LOAD: AVG 0.328313 MAX 0.354148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45290.4 LOAD: AVG 0.328313 MAX 0.354148 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45290.4 LOAD: AVG 0.328313 MAX 0.345934 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45290.4 LDB: =============== DONE WITH MIGRATION ================ 45290.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43571000 -246.927 70.6471 -222.608 70.6471 129.151 -99.9406 -222.608 -99.9406 616.933 GPRESSURE: 43571000 -223.741 158.035 -44.6141 249.192 157.106 -90.7964 -264.946 -159.732 581.916 PRESSAVG: 43571000 10.5401 22.0215 29.0415 22.0215 31.9638 -17.9323 29.0415 -17.9323 -11.2316 GPRESSAVG: 43571000 9.24043 23.7969 31.0991 22.2782 32.8453 -16.8244 26.9483 -18.3255 -11.1432 TIMING: 43571000 CPU: 45292.1, 0.00922372/step Wall: 45292.1, 0.00922372/step, 16.472 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43571000 1902.6074 10427.6278 6926.5532 102.0066 -81261.3545 629.4716 0.0000 0.0000 24160.2798 -37112.8082 307.0320 -61273.0879 -36942.3627 310.3718 166.3857 171.7603 350592.2606 10.4241 10.3142 PRESSURE: 43571500 -252.802 -401.943 112.738 -401.943 138.598 229.824 112.738 229.824 493.811 GPRESSURE: 43571500 -206.652 -413.864 134.03 -331.051 140.891 258.737 92.4433 294.359 555.049 PRESSAVG: 43571500 -21.9083 -27.5146 -23.6369 -27.5146 7.63444 22.2935 -23.6369 22.2935 -11.8512 GPRESSAVG: 43571500 -21.2905 -28.4276 -24.9542 -26.6069 9.01775 22.7198 -24.5037 23.1961 -12.7052 TIMING: 43571500 CPU: 45296.7, 0.00919268/step Wall: 45296.7, 0.00919268/step, 16.4153 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43571500 1910.5599 10470.0448 6910.7423 80.9949 -81328.6902 548.7414 0.0000 0.0000 24330.4870 -37077.1199 309.1950 -61407.6069 -36893.8913 310.3000 126.5358 163.0959 349852.6190 -8.7084 -8.3260 PRESSURE: 43572000 -471.703 -269.443 -315.673 -269.443 -151.342 -40.9888 -315.673 -40.9888 -442.985 GPRESSURE: 43572000 -306.02 -130.566 -273.237 -208.304 -83.3824 -190.109 -232.548 -36.0207 -618.807 PRESSAVG: 43572000 -1.473 -2.66881 24.973 -2.66881 34.2752 -61.217 24.973 -61.217 7.30102 GPRESSAVG: 43572000 -2.57076 -0.818857 26.353 -2.78176 33.9549 -60.1798 23.1777 -61.9624 7.68338 TIMING: 43572000 CPU: 45301.4, 0.00926322/step Wall: 45301.4, 0.00926322/step, 16.54 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43572000 1869.7428 10393.8241 6869.0926 84.0421 -81453.1706 572.9645 0.0000 0.0000 24427.7804 -37235.7242 310.4314 -61663.5046 -37061.0331 309.2165 -355.3433 -336.0699 350453.4259 13.3677 13.0225 LDB: ============= START OF LOAD BALANCING ============== 45304.8 LDB: ============== END OF LOAD BALANCING =============== 45304.8 LDB: =============== DONE WITH MIGRATION ================ 45304.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45305.1 LDB: Largest compute 3083 load 0.046725 is 14.2% of average load 0.329488 LDB: Average compute 0.011236 is 3.4% of average load 0.329488 LDB: TIME 45305.1 LOAD: AVG 0.329488 MAX 0.352291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45305.1 LOAD: AVG 0.329488 MAX 0.352291 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45305.1 LOAD: AVG 0.329488 MAX 0.346897 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45305.1 LDB: =============== DONE WITH MIGRATION ================ 45305.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43572500 -100.423 -69.0044 258.909 -69.0044 277.14 285.828 258.909 285.828 45.9686 GPRESSURE: 43572500 -110.96 15.0565 216.502 -101.524 291.011 277.21 17.775 63.1729 152.978 PRESSAVG: 43572500 17.2888 24.4982 -14.6657 24.4982 43.6359 -20.9957 -14.6657 -20.9957 2.79645 GPRESSAVG: 43572500 17.5203 25.1857 -16.9666 24.5428 43.0223 -20.795 -14.2995 -22.2336 3.85196 TIMING: 43572500 CPU: 45306, 0.00928529/step Wall: 45306, 0.00928529/step, 16.5781 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43572500 1904.3289 10431.7628 6845.2425 86.9057 -81860.9477 808.0016 0.0000 0.0000 24376.7461 -37407.9601 309.7829 -61784.7063 -37240.3490 309.5769 74.2283 111.0098 348399.7672 21.2404 21.4649 PRESSURE: 43573000 -65.4839 270.478 -45.7909 270.478 25.9762 -348.699 -45.7909 -348.699 -398.438 GPRESSURE: 43573000 -189.753 506.138 -135.225 247.657 25.7431 -157.72 -27.8858 -509.045 -228.401 PRESSAVG: 43573000 -13.2109 23.9625 16.5588 23.9625 0.33515 58.5633 16.5588 58.5633 -18.0253 GPRESSAVG: 43573000 -13.5522 21.7413 16.9377 23.8274 -1.34462 58.9264 16.7771 60.1059 -18.6556 TIMING: 43573000 CPU: 45310.6, 0.00924224/step Wall: 45310.6, 0.00924224/step, 16.5 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43573000 1941.8755 10386.8816 6887.2290 93.6033 -81331.4046 507.7544 0.0000 0.0000 24561.5202 -36952.5406 312.1310 -61514.0608 -36768.3194 309.4340 -145.9818 -130.8035 350179.0156 -10.3004 -11.1842 PRESSURE: 43573500 -84.8684 344.943 -240.077 344.943 181.778 436.853 -240.077 436.853 -403.821 GPRESSURE: 43573500 -151.337 298.811 -165.325 265.1 251.126 410.776 -94.4641 422.795 -392.966 PRESSAVG: 43573500 -8.0089 40.4529 -11.9646 40.4529 -22.5412 64.4026 -11.9646 64.4026 -19.4214 GPRESSAVG: 43573500 -7.52191 38.6065 -15.0083 41.2089 -22.6548 64.0625 -10.7911 62.8933 -19.7626 TIMING: 43573500 CPU: 45315.2, 0.00920941/step Wall: 45315.2, 0.00920941/step, 16.4401 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43573500 1918.2386 10586.2326 6865.4418 82.3633 -81212.6812 540.0642 0.0000 0.0000 24492.1673 -36728.1734 311.2496 -61220.3407 -36548.9065 311.2448 -102.3037 -97.7255 350332.4968 -16.6571 -16.6464 LDB: ============= START OF LOAD BALANCING ============== 45319.5 LDB: ============== END OF LOAD BALANCING =============== 45319.5 LDB: =============== DONE WITH MIGRATION ================ 45319.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45319.9 LDB: Largest compute 1316 load 0.042466 is 12.9% of average load 0.328963 LDB: Average compute 0.011232 is 3.4% of average load 0.328963 LDB: TIME 45319.9 LOAD: AVG 0.328963 MAX 0.355438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45319.9 LOAD: AVG 0.328963 MAX 0.355438 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45319.9 LOAD: AVG 0.328963 MAX 0.346774 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45319.9 LDB: =============== DONE WITH MIGRATION ================ 45319.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43574000 79.8635 151.126 -113.738 151.126 -385.009 -116.382 -113.738 -116.382 -99.1444 GPRESSURE: 43574000 32.8506 84.3935 -158.776 95.9288 -289.945 -266.246 133.962 -282.315 -64.3588 PRESSAVG: 43574000 10.2345 35.2079 6.42223 35.2079 36.3516 23.374 6.42223 23.374 -7.23281 GPRESSAVG: 43574000 10.4922 34.1617 7.32379 36.2206 36.8666 24.0449 6.87864 22.1806 -6.48834 TIMING: 43574000 CPU: 45319.9, 0.00923609/step Wall: 45319.9, 0.00923609/step, 16.4864 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43574000 1911.9727 10305.5656 6856.2360 85.5688 -81450.8845 613.2967 0.0000 0.0000 24519.7386 -37158.5063 311.6000 -61678.2449 -36975.4590 311.1607 -134.7632 -107.1511 351048.7172 13.1177 13.6235 PRESSURE: 43574500 -355.609 209.683 515.9 209.683 67.74 200.851 515.9 200.851 -196.561 GPRESSURE: 43574500 -414.337 296.472 442.437 113.879 175.396 60.8934 393.774 -33.8745 -210.796 PRESSAVG: 43574500 26.9287 32.3655 40.3231 32.3655 5.87878 -39.3563 40.3231 -39.3563 5.82483 GPRESSAVG: 43574500 26.8448 30.23 42.3822 31.9261 5.70904 -38.9719 37.988 -40.7152 5.15939 TIMING: 43574500 CPU: 45324.5, 0.00925343/step Wall: 45324.5, 0.00925343/step, 16.5161 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43574500 1852.8378 10529.3510 6898.3139 79.2265 -81410.5965 574.6616 0.0000 0.0000 24485.1257 -36991.0800 311.1602 -61476.2057 -36810.5151 310.2440 -161.4766 -149.9123 349293.4742 12.8774 12.5711 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 525.077 -374.707 -325.073 -374.707 -28.2365 -187.535 -325.073 -187.535 460.092 GPRESSURE: 43575000 611.728 -450.689 -370.849 -187.523 33.9565 -147.297 -411.003 -100.838 382.539 PRESSAVG: 43575000 -49.2393 37.4129 -15.7733 37.4129 47.8315 -26.2934 -15.7733 -26.2934 14.2479 GPRESSAVG: 43575000 -49.3231 36.6438 -17.0882 37.6362 48.4385 -25.9394 -16.1624 -25.5384 14.2812 TIMING: 43575000 CPU: 45329.1, 0.00928339/step Wall: 45329.1, 0.00928339/step, 16.5683 hours remaining, 3901.652344 MB of memory 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 1839.7140 10481.0581 6877.4181 92.3404 -81207.8153 621.5601 0.0000 0.0000 24467.4953 -36828.2293 310.9361 -61295.7245 -36653.1995 310.6592 318.9776 342.7412 350241.9479 4.2800 4.4656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43575000 LDB: ============= START OF LOAD BALANCING ============== 45334.4 LDB: ============== END OF LOAD BALANCING =============== 45334.4 LDB: =============== DONE WITH MIGRATION ================ 45334.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45334.7 LDB: Largest compute 3083 load 0.042513 is 12.9% of average load 0.328453 LDB: Average compute 0.011182 is 3.4% of average load 0.328453 LDB: TIME 45334.7 LOAD: AVG 0.328453 MAX 0.353268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45334.7 LOAD: AVG 0.328453 MAX 0.353268 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45334.7 LOAD: AVG 0.328453 MAX 0.345949 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45334.7 LDB: =============== DONE WITH MIGRATION ================ 45334.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43575500 -356.183 -305.223 151.236 -305.223 -537.554 -23.947 151.236 -23.947 -129.227 GPRESSURE: 43575500 -347.431 -322.212 18.5744 -198.243 -482.935 48.6948 315.64 13.3949 -157.054 PRESSAVG: 43575500 -36.5725 42.1437 -67.5068 42.1437 -2.55162 -17.9432 -67.5068 -17.9432 22.3924 GPRESSAVG: 43575500 -37.2633 40.8387 -66.1538 44.2614 -3.91963 -17.2021 -66.8532 -19.6629 24.4536 TIMING: 43575500 CPU: 45333.8, 0.0092591/step Wall: 45333.8, 0.0092591/step, 16.5236 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43575500 1943.0832 10348.9131 6810.6548 90.3080 -81539.2537 866.6421 0.0000 0.0000 24534.5177 -36945.1347 311.7878 -61479.6524 -36762.6151 310.5023 -340.9877 -329.1402 351715.2440 -5.5772 -5.5764 PRESSURE: 43576000 -195.387 360.377 -35.1351 360.377 54.6731 -325.696 -35.1351 -325.696 252.666 GPRESSURE: 43576000 -68.7005 274.897 130.518 353.942 79.1502 -311.065 -35.3935 -191.334 179.641 PRESSAVG: 43576000 45.7068 31.6882 28.1215 31.6882 -17.9767 -47.4 28.1215 -47.4 -13.6063 GPRESSAVG: 43576000 48.5663 31.8441 29.1159 29.481 -18.6888 -48.5241 26.83 -46.4435 -15.8874 TIMING: 43576000 CPU: 45338.4, 0.00924309/step Wall: 45338.4, 0.00924309/step, 16.4938 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43576000 1945.0635 10369.4990 6828.8827 89.0612 -81655.0166 861.6180 0.0000 0.0000 24451.3072 -37109.5850 310.7304 -61560.8922 -36937.5701 310.9558 37.3172 63.3635 352164.0396 4.7079 4.6634 PRESSURE: 43576500 -520.338 -155.775 93.4775 -155.775 249.007 -64.9347 93.4775 -64.9347 -738.999 GPRESSURE: 43576500 -489.04 -228.26 113.75 -228.88 184.453 97.2211 199.579 -244.611 -676.568 PRESSAVG: 43576500 60.5096 67.7921 19.8767 67.7921 24.4271 28.1715 19.8767 28.1715 -8.58382 GPRESSAVG: 43576500 61.4267 66.6958 19.829 67.2495 22.4474 27.5715 20.0099 29.9821 -8.53805 TIMING: 43576500 CPU: 45343, 0.00929769/step Wall: 45343, 0.00929768/step, 16.5899 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43576500 1942.0506 10525.5006 6883.9218 88.2319 -81276.8531 694.2324 0.0000 0.0000 24589.7434 -36553.1724 312.4897 -61142.9157 -36384.9983 311.2977 -336.7765 -327.0518 349733.4758 25.4510 25.1120 LDB: ============= START OF LOAD BALANCING ============== 45349.2 LDB: ============== END OF LOAD BALANCING =============== 45349.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45349.2 LDB: ============= START OF LOAD BALANCING ============== 45349.6 LDB: Largest compute 3083 load 0.041008 is 12.5% of average load 0.328308 LDB: Average compute 0.011196 is 3.4% of average load 0.328308 LDB: TIME 45349.6 LOAD: AVG 0.328308 MAX 0.354677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45349.6 LOAD: AVG 0.328308 MAX 0.354677 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45349.6 LOAD: AVG 0.328308 MAX 0.344784 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45349.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45349.6 PRESSURE: 43577000 84.5744 -8.50056 -33.8473 -8.50056 -81.3508 346.444 -33.8473 346.444 -823.258 GPRESSURE: 43577000 0.813299 84.2796 169.377 22.3184 -62.26 260.902 -119.11 300.68 -699.198 PRESSAVG: 43577000 -77.3357 23.0839 7.8319 23.0839 21.2135 -36.6697 7.8319 -36.6697 -14.2172 GPRESSAVG: 43577000 -77.3205 23.4953 8.67254 24.1974 22.2098 -37.0353 8.58328 -38.1822 -14.6203 TIMING: 43577000 CPU: 45347.7, 0.00932475/step Wall: 45347.7, 0.00932475/step, 16.6369 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43577000 1943.1928 10558.4387 6828.8660 87.7013 -81206.9741 605.2324 0.0000 0.0000 24609.1743 -36574.3687 312.7366 -61183.5430 -36393.8157 312.7469 -273.3446 -253.5482 351498.6172 -23.4465 -23.2436 PRESSURE: 43577500 -354.766 222.29 -256.315 222.29 374.009 -225.365 -256.315 -225.365 -161.165 GPRESSURE: 43577500 -503.549 122.822 -248.76 70.7961 560.224 -295.912 -151.083 -205.01 -152.473 PRESSAVG: 43577500 -22.1779 29.2089 -67.484 29.2089 26.6717 -48.7707 -67.484 -48.7707 0.949901 GPRESSAVG: 43577500 -24.2091 26.818 -69.4508 28.9496 26.4454 -50.2176 -64.0968 -47.9611 2.11621 TIMING: 43577500 CPU: 45352.3, 0.00924865/step Wall: 45352.3, 0.00924865/step, 16.4999 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43577500 1911.5453 10525.6477 6849.8228 84.2776 -81206.3515 729.2331 0.0000 0.0000 24647.0824 -36458.7426 313.2183 -61105.8250 -36290.7001 312.2678 -47.3072 -31.9326 350240.8216 1.8146 1.4508 PRESSURE: 43578000 418.044 -24.7561 288.359 -24.7561 409.288 54.8852 288.359 54.8852 413.503 GPRESSURE: 43578000 455.931 180.685 252.886 37.9871 315.173 112.507 370.889 233.061 533.346 PRESSAVG: 43578000 9.41127 68.4736 -26.5226 68.4736 48.9101 -36.1248 -26.5226 -36.1248 -11.1821 GPRESSAVG: 43578000 12.2141 71.0268 -26.1092 69.3228 46.0616 -34.8537 -27.294 -35.9899 -11.6185 TIMING: 43578000 CPU: 45356.9, 0.00921125/step Wall: 45356.9, 0.00921125/step, 16.4318 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43578000 1873.5729 10510.0932 6814.5052 97.6327 -81344.3546 688.9464 0.0000 0.0000 24537.4516 -36822.1526 311.8251 -61359.6042 -36642.3160 313.1851 413.6119 434.8168 350992.4060 15.7131 15.5524 PRESSURE: 43578500 -6.93272 -31.7581 63.436 -31.7581 247.102 171.551 63.436 171.551 329.869 GPRESSURE: 43578500 19.2084 -28.2262 150.38 -90.3869 352.444 -3.26845 159.75 200.466 276.67 PRESSAVG: 43578500 -83.4928 31.3496 46.8666 31.3496 30.8482 -4.93331 46.8666 -4.93331 -0.943974 GPRESSAVG: 43578500 -83.2968 30.6254 45.6268 31.3377 31.8589 -3.88758 46.143 -4.29404 -0.2186 TIMING: 43578500 CPU: 45361.6, 0.00925593/step Wall: 45361.6, 0.00925593/step, 16.5103 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43578500 1939.6420 10407.0910 6803.3290 82.0918 -81544.3706 784.1173 0.0000 0.0000 24361.2083 -37166.8912 309.5854 -61528.0994 -36998.2535 310.3641 190.0129 216.1076 352271.5872 -17.8628 -17.2188 LDB: ============= START OF LOAD BALANCING ============== 45364 LDB: ============== END OF LOAD BALANCING =============== 45364 LDB: =============== DONE WITH MIGRATION ================ 45364 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45364.4 LDB: Largest compute 3083 load 0.042615 is 13.0% of average load 0.328838 LDB: Average compute 0.011200 is 3.4% of average load 0.328838 LDB: TIME 45364.4 LOAD: AVG 0.328838 MAX 0.360488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45364.4 LOAD: AVG 0.328838 MAX 0.360488 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45364.4 LOAD: AVG 0.328838 MAX 0.346641 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45364.4 LDB: =============== DONE WITH MIGRATION ================ 45364.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43579000 -197.076 174.576 143.749 174.576 489.154 420.535 143.749 420.535 -192.899 GPRESSURE: 43579000 -223.536 97.3458 68.1356 182.546 541.849 214.015 297.228 442.776 -98.0856 PRESSAVG: 43579000 -32.6937 0.031332 -19.8838 0.031332 -13.693 -79.4197 -19.8838 -79.4197 -14.9203 GPRESSAVG: 43579000 -32.4348 -0.656992 -19.3921 1.54998 -14.1152 -78.7601 -19.922 -81.9707 -13.7164 TIMING: 43579000 CPU: 45366.2, 0.00925895/step Wall: 45366.2, 0.00925895/step, 16.5144 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43579000 1921.9984 10405.0340 6804.9705 96.8376 -81725.4938 724.0637 0.0000 0.0000 24339.7675 -37432.8222 309.3129 -61772.5896 -37254.1918 309.5073 33.0599 73.4090 351271.5974 -20.4357 -20.0888 PRESSURE: 43579500 -430.994 9.81946 -130.663 9.81946 132.016 -86.7763 -130.663 -86.7763 -411.08 GPRESSURE: 43579500 -368.17 1.01064 -114.998 163.85 170.619 -119.126 -278.559 -75.9736 -446.122 PRESSAVG: 43579500 -29.609 8.55119 -4.60654 8.55119 21.0353 3.68401 -4.60654 3.68401 -15.9968 GPRESSAVG: 43579500 -30.3838 9.60954 -5.87372 9.77852 21.233 4.15427 -3.21413 5.39505 -16.9266 TIMING: 43579500 CPU: 45370.8, 0.00921831/step Wall: 45370.8, 0.00921831/step, 16.4406 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43579500 1956.9645 10267.0002 6845.5128 96.2167 -81398.1804 621.5557 0.0000 0.0000 24238.1815 -37372.7490 308.0220 -61610.9305 -37198.0258 309.7447 -236.6862 -214.5579 349730.7471 -8.1901 -8.6925 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 -381.408 -227.704 -362.999 -227.704 -568.755 24.4826 -362.999 24.4826 140.173 GPRESSURE: 43580000 -502.653 -229.76 -434.742 -305.821 -436.232 70.6296 -225.594 39.0786 217.875 PRESSAVG: 43580000 -58.8297 11.3951 38.9546 11.3951 32.8691 -25.3439 38.9546 -25.3439 -9.15749 GPRESSAVG: 43580000 -59.0661 12.072 38.18 9.87154 31.3371 -24.7616 40.3175 -22.7651 -10.4167 TIMING: 43580000 CPU: 45375.5, 0.00944056/step Wall: 45375.5, 0.00944057/step, 16.8357 hours remaining, 3901.652344 MB of memory 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 1942.9878 10385.6815 6816.3704 77.7499 -81525.4904 637.6909 0.0000 0.0000 24230.7602 -37434.2497 307.9277 -61665.0099 -37256.9479 308.7714 -269.9967 -240.3367 350675.4848 -11.7061 -12.7152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43580000 LDB: ============= START OF LOAD BALANCING ============== 45378.9 LDB: ============== END OF LOAD BALANCING =============== 45378.9 LDB: =============== DONE WITH MIGRATION ================ 45378.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45379.3 LDB: Largest compute 3083 load 0.045747 is 13.9% of average load 0.329063 LDB: Average compute 0.011221 is 3.4% of average load 0.329063 LDB: TIME 45379.3 LOAD: AVG 0.329063 MAX 0.358915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45379.3 LOAD: AVG 0.329063 MAX 0.358915 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45379.3 LOAD: AVG 0.329063 MAX 0.346744 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45379.3 LDB: =============== DONE WITH MIGRATION ================ 45379.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43580500 -451.118 68.641 300.634 68.641 621.494 86.8348 300.634 86.8348 135.818 GPRESSURE: 43580500 -415.336 90.4716 149.877 -127.387 525.541 200.591 279.203 144.415 236.191 PRESSAVG: 43580500 -22.2959 10.7484 -19.5406 10.7484 45.6869 35.2822 -19.5406 35.2822 25.2863 GPRESSAVG: 43580500 -24.3896 12.791 -18.6528 11.2461 47.9246 33.1286 -19.9824 35.7737 25.149 TIMING: 43580500 CPU: 45380.2, 0.00928201/step Wall: 45380.2, 0.00928201/step, 16.5516 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43580500 1870.1041 10412.0706 6910.7425 100.3676 -81473.6154 622.8982 0.0000 0.0000 24345.9907 -37211.4416 309.3920 -61557.4323 -37039.3506 309.5026 102.0647 115.4654 350929.0591 16.2258 16.2280 PRESSURE: 43581000 190.999 -88.2872 92.1458 -88.2872 84.6563 -203.138 92.1458 -203.138 -328.281 GPRESSURE: 43581000 270.109 1.31628 -87.7356 -65.7253 1.97798 -67.9848 217.803 -158.562 -265.091 PRESSAVG: 43581000 -65.8189 25.6789 95.5334 25.6789 72.3653 -16.2636 95.5334 -16.2636 13.7757 GPRESSAVG: 43581000 -65.6181 24.4676 95.9201 25.188 71.2116 -17.2234 94.2375 -17.6618 13.8852 TIMING: 43581000 CPU: 45384.8, 0.00923467/step Wall: 45384.8, 0.00923467/step, 16.4659 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43581000 1915.1028 10401.3589 6853.3870 86.4498 -81405.4030 523.0764 0.0000 0.0000 24314.6877 -37311.3405 308.9942 -61626.0282 -37144.2786 310.3076 -17.5420 2.3318 350084.0950 6.7740 6.4929 PRESSURE: 43581500 -28.5294 -8.73379 -17.4 -8.73379 328.591 16.7508 -17.4 16.7508 -267.767 GPRESSURE: 43581500 37.8977 -10.2983 91.7053 -25.6587 323.169 -26.3471 -68.9272 159.318 -251.311 PRESSAVG: 43581500 -23.4839 7.16886 35.7398 7.16886 -7.74647 -24.545 35.7398 -24.545 -10.088 GPRESSAVG: 43581500 -23.7441 6.12987 36.7039 7.82358 -7.59391 -23.832 35.6049 -24.249 -9.25641 TIMING: 43581500 CPU: 45389.4, 0.00929608/step Wall: 45389.4, 0.00929608/step, 16.5741 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43581500 1920.7272 10528.7241 6841.6552 79.3768 -81667.2942 956.8584 0.0000 0.0000 24150.3001 -37189.6524 306.9052 -61339.9525 -37018.9331 309.4373 10.7649 36.5853 352343.5584 -13.7728 -13.5315 LDB: ============= START OF LOAD BALANCING ============== 45393.7 LDB: ============== END OF LOAD BALANCING =============== 45393.7 LDB: =============== DONE WITH MIGRATION ================ 45393.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45394.1 LDB: Largest compute 3084 load 0.044234 is 13.5% of average load 0.327789 LDB: Average compute 0.011172 is 3.4% of average load 0.327789 LDB: TIME 45394.1 LOAD: AVG 0.327789 MAX 0.364841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45394.1 LOAD: AVG 0.327789 MAX 0.364841 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45394.1 LOAD: AVG 0.327789 MAX 0.345056 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45394.1 LDB: =============== DONE WITH MIGRATION ================ 45394.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43582000 62.7002 28.7377 -112.822 28.7377 -125.795 110.943 -112.822 110.943 -32.4382 GPRESSURE: 43582000 96.6243 95.0085 -318.434 69.2576 -67.7737 8.37441 -345.995 20.8184 -67.5598 PRESSAVG: 43582000 -33.6675 -4.1438 24.9187 -4.1438 15.4635 58.8764 24.9187 58.8764 -14.4434 GPRESSAVG: 43582000 -35.8315 -1.91951 26.037 -5.80373 17.0352 56.1273 23.8885 59.0985 -13.7584 TIMING: 43582000 CPU: 45394, 0.00924147/step Wall: 45394, 0.00924147/step, 16.4755 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43582000 1876.0890 10502.6893 6844.1662 83.3405 -81543.4824 675.0009 0.0000 0.0000 24556.0780 -37006.1184 312.0618 -61562.1964 -36836.5288 310.1581 -31.8444 -12.9031 349332.5033 -10.8825 -10.8516 PRESSURE: 43582500 134.861 -243.337 -58.4487 -243.337 -146.683 -109.119 -58.4487 -109.119 215.347 GPRESSURE: 43582500 130.55 -136.252 -51.4482 -231.649 -37.2049 -244.824 -250.819 53.8384 228.926 PRESSAVG: 43582500 -0.176153 30.484 70.9188 30.484 60.4983 53.3825 70.9188 53.3825 7.93627 GPRESSAVG: 43582500 0.321037 31.8145 70.5568 31.3745 59.9382 54.1533 72.6165 52.7732 7.09526 TIMING: 43582500 CPU: 45398.7, 0.0092908/step Wall: 45398.7, 0.00929081/step, 16.5622 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43582500 1914.6733 10401.5342 6853.4531 97.8979 -81385.7148 703.4954 0.0000 0.0000 24540.0900 -36874.5709 311.8587 -61414.6609 -36692.9753 311.8361 67.8418 107.4237 351166.3494 22.7528 22.4515 PRESSURE: 43583000 5.8186 51.1013 134.934 51.1013 264.758 -22.8323 134.934 -22.8323 -117.504 GPRESSURE: 43583000 84.9992 114.788 230.216 42.2551 202.687 -53.8979 46.1731 -40.4691 -88.3604 PRESSAVG: 43583000 -75.1735 -12.2429 26.7289 -12.2429 15.3847 15.1827 26.7289 15.1827 -24.5345 GPRESSAVG: 43583000 -76.0334 -11.3837 27.8643 -11.8713 13.961 16.3024 28.0679 14.0207 -24.1277 TIMING: 43583000 CPU: 45403.4, 0.00934888/step Wall: 45403.4, 0.00934888/step, 16.6644 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43583000 1903.0648 10374.0948 6884.8118 107.5981 -81693.0464 826.7954 0.0000 0.0000 24452.1502 -37144.5313 310.7411 -61596.6815 -36953.0586 309.3955 51.0244 66.4418 349609.8451 -28.1078 -28.7334 LDB: ============= START OF LOAD BALANCING ============== 45408.6 LDB: ============== END OF LOAD BALANCING =============== 45408.6 LDB: =============== DONE WITH MIGRATION ================ 45408.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45409 LDB: Largest compute 798 load 0.044562 is 13.6% of average load 0.327885 LDB: Average compute 0.011205 is 3.4% of average load 0.327885 LDB: TIME 45409 LOAD: AVG 0.327885 MAX 0.362502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45409 LOAD: AVG 0.327885 MAX 0.362502 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45409 LOAD: AVG 0.327885 MAX 0.345499 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45409 LDB: =============== DONE WITH MIGRATION ================ 45409 Info: useSync: 1 useProxySync: 0 PRESSURE: 43583500 -23.2595 35.5532 -186.941 35.5532 -371.349 16.1142 -186.941 16.1142 177.03 GPRESSURE: 43583500 -111.975 102.257 -77.6633 34.7247 -298.695 -49.4173 -103.576 165.581 190.186 PRESSAVG: 43583500 -13.5431 -10.4656 33.2079 -10.4656 48.0888 4.89871 33.2079 4.89871 0.617825 GPRESSAVG: 43583500 -14.324 -9.51491 33.9059 -9.75772 48.3967 4.2711 31.8016 5.90938 0.952242 TIMING: 43583500 CPU: 45408, 0.00937136/step Wall: 45408, 0.00937136/step, 16.7032 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43583500 1928.8337 10514.5830 6897.7859 82.7100 -81734.5399 888.9104 0.0000 0.0000 24687.6717 -36734.0451 313.7341 -61421.7168 -36552.9418 311.0055 -72.5263 -73.4947 350716.6262 11.7212 11.6750 PRESSURE: 43584000 82.2358 -122.197 -50.1459 -122.197 6.80232 -188.263 -50.1459 -188.263 331.878 GPRESSURE: 43584000 67.3781 -223.943 -67.3519 91.8887 150.088 -355.864 -220.308 -192.408 203.769 PRESSAVG: 43584000 -9.50726 -38.5139 47.0184 -38.5139 -20.0485 25.733 47.0184 25.733 16.2415 GPRESSAVG: 43584000 -9.27593 -39.2059 46.0028 -40.9254 -19.8532 24.1998 48.8539 25.7129 14.509 TIMING: 43584000 CPU: 45412.7, 0.00924718/step Wall: 45412.7, 0.00924718/step, 16.4805 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43584000 1934.9686 10578.9007 6861.2228 92.4881 -81554.5315 740.1854 0.0000 0.0000 24714.5109 -36632.2551 314.0752 -61346.7660 -36452.3749 312.6138 140.3054 140.4118 349885.9844 -4.4381 -4.8734 PRESSURE: 43584500 -185.26 17.2139 -130.955 17.2139 -371.368 195.443 -130.955 195.443 -175.148 GPRESSURE: 43584500 -105.712 -150.099 -237.764 33.61 -315.635 156.812 134.674 145.866 -235.74 PRESSAVG: 43584500 -6.01318 -9.53155 -19.4248 -9.53155 53.0014 -38.5664 -19.4248 -38.5664 17.1879 GPRESSAVG: 43584500 -4.61192 -7.79952 -19.8987 -8.53066 50.8559 -37.4558 -18.1466 -39.3374 18.6293 TIMING: 43584500 CPU: 45417.3, 0.00921293/step Wall: 45417.3, 0.00921293/step, 16.4182 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43584500 1957.5500 10548.8824 6886.6584 94.2771 -81978.7801 1016.4093 0.0000 0.0000 24484.4869 -36990.5160 311.1520 -61475.0029 -36811.5159 311.5695 -243.9252 -219.0289 351230.1585 21.3921 21.6244 LDB: ============= START OF LOAD BALANCING ============== 45423.4 LDB: ============== END OF LOAD BALANCING =============== 45423.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45423.4 LDB: ============= START OF LOAD BALANCING ============== 45423.8 LDB: Largest compute 454 load 0.042009 is 12.8% of average load 0.328314 LDB: Average compute 0.011206 is 3.4% of average load 0.328314 LDB: TIME 45423.8 LOAD: AVG 0.328314 MAX 0.355953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45423.8 LOAD: AVG 0.328314 MAX 0.355953 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45423.8 LOAD: AVG 0.328314 MAX 0.346029 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45423.8 LDB: =============== DONE WITH MIGRATION ================ 45423.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43585000 WRITING COORDINATES TO RESTART FILE AT STEP 43585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43585000 -706.651 -171.117 26.4622 -171.117 -200.387 410.471 26.4622 410.471 89.0725 GPRESSURE: 43585000 -541.816 -49.2412 51.5282 -10.103 -151.034 305.948 -21.9371 387.186 -6.0541 PRESSAVG: 43585000 -97.2253 -4.46485 9.92984 -4.46485 33.4666 6.41016 9.92984 6.41016 -10.6833 GPRESSAVG: 43585000 -98.3789 -3.82735 9.06966 -5.15011 34.8734 7.31167 10.9082 5.5967 -10.8564 TIMING: 43585000 CPU: 45421.9, 0.0092886/step Wall: 45421.9, 0.0092886/step, 16.5518 hours remaining, 3901.652344 MB of memory 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 1868.2889 10318.2798 6874.7134 103.9520 -81253.1105 495.0483 0.0000 0.0000 24416.8391 -37175.9890 310.2924 -61592.8281 -36997.3077 309.9327 -272.6549 -232.9681 350943.1549 -24.8140 -24.7873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43585000 PRESSURE: 43585500 -339.65 -125.559 -104.602 -125.559 49.6832 -145.21 -104.602 -145.21 -283.486 GPRESSURE: 43585500 -190.422 -77.8512 -70.0027 -39.537 28.3162 -133.403 -36.3615 -333.543 -274.268 PRESSAVG: 43585500 -42.3145 -11.1703 -20.4102 -11.1703 61.0274 12.5517 -20.4102 12.5517 -29.3345 GPRESSAVG: 43585500 -42.0676 -10.8891 -20.8592 -10.6265 60.6903 12.975 -20.6143 12.0983 -28.5776 TIMING: 43585500 CPU: 45426.5, 0.00924974/step Wall: 45426.5, 0.00924974/step, 16.4812 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43585500 1890.8449 10379.6346 6891.9515 97.2512 -81761.5248 907.1657 0.0000 0.0000 24414.3912 -37180.2858 310.2613 -61594.6770 -37003.8343 309.1075 -191.1510 -145.4580 352039.1021 -3.5406 -3.3183 PRESSURE: 43586000 346.866 59.6085 -286.437 59.6085 501.035 83.6473 -286.437 83.6473 168.378 GPRESSURE: 43586000 495.041 155.838 -91.7303 6.19635 481.89 -1.73132 -272.836 -110.315 36.6487 PRESSAVG: 43586000 -28.9974 -0.652066 -65.9866 -0.652066 34.1349 -29.0444 -65.9866 -29.0444 -8.94105 GPRESSAVG: 43586000 -29.5537 -2.52542 -66.4822 -2.23319 34.6571 -30.1868 -64.6941 -30.1726 -9.36605 TIMING: 43586000 CPU: 45431.2, 0.00925684/step Wall: 45431.2, 0.00925684/step, 16.4926 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43586000 1930.1547 10357.0097 6813.2021 94.7058 -81669.2219 844.8932 0.0000 0.0000 24455.6091 -37173.6473 310.7851 -61629.2565 -36988.2045 309.1603 338.7597 337.8599 351055.1381 -1.2678 -1.4209 PRESSURE: 43586500 433.976 91.5769 -223.201 91.5769 155.292 66.8739 -223.201 66.8739 190.967 GPRESSURE: 43586500 385.962 61.1691 -346.085 19.943 327.574 116.799 -222.014 42.8844 175.175 PRESSAVG: 43586500 -32.4667 -32.797 20.8301 -32.797 52.8265 37.1192 20.8301 37.1192 -26.3187 GPRESSAVG: 43586500 -30.874 -32.1921 20.8859 -33.5188 52.2426 39.6065 19.1376 37.4126 -26.2132 TIMING: 43586500 CPU: 45435.8, 0.00922689/step Wall: 45435.8, 0.00922689/step, 16.438 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43586500 1873.9379 10360.6217 6856.1217 84.0826 -81588.9177 665.9822 0.0000 0.0000 24472.5377 -37275.6340 311.0002 -61748.1717 -37102.5621 309.9848 260.0783 296.2370 349136.7661 -1.9863 -1.6148 LDB: ============= START OF LOAD BALANCING ============== 45438.2 LDB: ============== END OF LOAD BALANCING =============== 45438.2 LDB: =============== DONE WITH MIGRATION ================ 45438.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45438.6 LDB: Largest compute 3084 load 0.041800 is 12.7% of average load 0.328836 LDB: Average compute 0.011242 is 3.4% of average load 0.328836 LDB: TIME 45438.6 LOAD: AVG 0.328836 MAX 0.352582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45438.6 LOAD: AVG 0.328836 MAX 0.352582 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45438.6 LOAD: AVG 0.328836 MAX 0.346722 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45438.6 LDB: =============== DONE WITH MIGRATION ================ 45438.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43587000 173.051 -122.06 -375.421 -122.06 -31.9086 -122.285 -375.421 -122.285 -972.145 GPRESSURE: 43587000 266.972 191.842 -256.425 -374.525 -58.675 -186.667 -319.572 -55.9694 -969.548 PRESSAVG: 43587000 -41.9724 6.9359 -26.0105 6.9359 47.5365 28.9331 -26.0105 28.9331 20.2336 GPRESSAVG: 43587000 -41.5788 7.72193 -26.3334 6.23827 48.5545 28.5871 -26.2316 29.6292 20.3561 TIMING: 43587000 CPU: 45440.4, 0.0093268/step Wall: 45440.4, 0.0093268/step, 16.6147 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43587000 1909.7315 10494.5994 6840.3029 98.9898 -81351.9403 561.2214 0.0000 0.0000 24352.3946 -37094.7007 309.4734 -61447.0953 -36913.3024 309.7650 -277.0009 -253.7502 350112.9341 8.5992 9.1106 PRESSURE: 43587500 607.361 19.7932 454.778 19.7932 10.6564 -312.983 454.778 -312.983 -262.549 GPRESSURE: 43587500 537.778 -238.75 296.147 45.3083 121.158 -470.783 324.773 -62.2655 -313.944 PRESSAVG: 43587500 -12.81 -1.87859 -22.1186 -1.87859 34.1244 23.594 -22.1186 23.594 -24.7698 GPRESSAVG: 43587500 -13.001 -2.64491 -22.6402 -2.08847 33.2765 21.365 -20.6878 25.9707 -25.0902 TIMING: 43587500 CPU: 45445.1, 0.00926429/step Wall: 45445.1, 0.00926428/step, 16.502 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43587500 1938.3989 10453.7858 6902.2315 89.9370 -81689.2414 851.0243 0.0000 0.0000 24473.0450 -36980.8189 311.0066 -61453.8638 -36806.9397 310.1959 118.4894 114.9974 349130.1630 -1.1518 -1.6049 PRESSURE: 43588000 -315.796 99.4931 -49.4319 99.4931 -303.231 272.41 -49.4319 272.41 67.4689 GPRESSURE: 43588000 -325.357 43.581 -211.767 68.9318 -145.467 166.195 -168.344 275.507 -52.7781 PRESSAVG: 43588000 39.4972 -9.58861 -16.3581 -9.58861 55.9945 -7.93307 -16.3581 -7.93307 -2.06208 GPRESSAVG: 43588000 39.9944 -10.0166 -18.9543 -10.0579 55.2453 -8.08574 -18.1677 -10.4046 -1.68843 TIMING: 43588000 CPU: 45449.8, 0.00935287/step Wall: 45449.8, 0.00935287/step, 16.6585 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43588000 1911.2260 10373.8569 6883.7293 88.4060 -81589.7066 599.1064 0.0000 0.0000 24625.5129 -37107.8691 312.9442 -61733.3820 -36931.5610 310.5489 -183.8528 -174.5342 348726.3903 31.1432 31.1838 LDB: ============= START OF LOAD BALANCING ============== 45453.2 LDB: ============== END OF LOAD BALANCING =============== 45453.2 LDB: =============== DONE WITH MIGRATION ================ 45453.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45453.5 LDB: Largest compute 1316 load 0.040829 is 12.4% of average load 0.329521 LDB: Average compute 0.011224 is 3.4% of average load 0.329521 LDB: TIME 45453.5 LOAD: AVG 0.329521 MAX 0.355546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45453.5 LOAD: AVG 0.329521 MAX 0.355546 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45453.5 LOAD: AVG 0.329521 MAX 0.347155 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45453.5 LDB: =============== DONE WITH MIGRATION ================ 45453.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43588500 -333.735 -39.1316 -181.507 -39.1316 -185.918 66.1708 -181.507 66.1708 546.876 GPRESSURE: 43588500 -268.635 -189.463 -200.463 -23.1273 -76.4887 190.227 20.0147 22.9696 439.094 PRESSAVG: 43588500 -5.95826 -33.2695 -56.0878 -33.2695 57.2971 -46.5945 -56.0878 -46.5945 -0.725113 GPRESSAVG: 43588500 -7.13022 -32.6983 -57.742 -31.8978 55.7665 -47.4336 -56.897 -46.7037 -0.127599 TIMING: 43588500 CPU: 45454.4, 0.00930106/step Wall: 45454.4, 0.00930106/step, 16.5649 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43588500 1943.2615 10482.4971 6917.3484 88.0087 -81261.8591 457.8015 0.0000 0.0000 24373.1282 -36999.8137 309.7369 -61372.9420 -36823.3768 310.4457 9.0747 31.3235 349292.9266 16.8713 16.1696 PRESSURE: 43589000 -266.883 -221.782 -84.9811 -221.782 101.285 -36.1079 -84.9811 -36.1079 320.216 GPRESSURE: 43589000 -214.528 -22.5742 -179.789 -205.183 228.909 -124.666 -62.2916 15.2613 188.42 PRESSAVG: 43589000 -27.2325 -39.509 2.9953 -39.509 56.2445 -26.3077 2.9953 -26.3077 9.5304 GPRESSAVG: 43589000 -26.6735 -38.4235 3.56398 -41.0817 57.2119 -27.4644 4.64946 -25.4035 9.4337 TIMING: 43589000 CPU: 45459, 0.00927557/step Wall: 45459, 0.00927557/step, 16.5183 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43589000 1900.0414 10524.3905 6895.4404 87.6557 -81536.9604 700.6804 0.0000 0.0000 24462.8394 -36965.9126 310.8769 -61428.7520 -36797.5864 310.6120 51.5394 67.6002 349312.2318 12.8475 13.3240 PRESSURE: 43589500 -320.115 -322.469 446.73 -322.469 -223.682 -178.532 446.73 -178.532 273.288 GPRESSURE: 43589500 -161.02 -135.102 309.813 -363.951 -166.536 -246.462 280.276 -114.368 102.308 PRESSAVG: 43589500 -17.0428 24.4715 -41.2694 24.4715 90.8516 -12.8211 -41.2694 -12.8211 0.688103 GPRESSAVG: 43589500 -15.1054 23.4276 -40.0602 24.8819 89.6616 -12.5844 -41.5428 -15.2963 -1.26452 TIMING: 43589500 CPU: 45463.7, 0.00924828/step Wall: 45463.7, 0.00924827/step, 16.4684 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43589500 1897.3047 10368.2460 6872.6221 93.9313 -81041.2109 524.0089 0.0000 0.0000 24444.2321 -36840.8657 310.6405 -61285.0979 -36658.3868 311.0173 -90.1694 -75.0826 350667.3384 24.8323 24.4306 LDB: ============= START OF LOAD BALANCING ============== 45468 LDB: ============== END OF LOAD BALANCING =============== 45468 LDB: =============== DONE WITH MIGRATION ================ 45468 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45468.3 LDB: Largest compute 454 load 0.041324 is 12.6% of average load 0.328709 LDB: Average compute 0.011195 is 3.4% of average load 0.328709 LDB: TIME 45468.4 LOAD: AVG 0.328709 MAX 0.348554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45468.4 LOAD: AVG 0.328709 MAX 0.348554 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45468.4 LOAD: AVG 0.328709 MAX 0.346251 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45468.4 LDB: =============== DONE WITH MIGRATION ================ 45468.4 Info: useSync: 1 useProxySync: 0 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 342.472 115.52 -123.677 115.52 26.6528 -147.479 -123.677 -147.479 576.196 GPRESSURE: 43590000 517.768 74.5568 -72.3646 34.2465 78.4029 -115.439 37.9061 -26.6933 452.041 PRESSAVG: 43590000 -30.8931 78.9586 -23.3436 78.9586 -23.3904 41.4272 -23.3436 41.4272 21.7431 GPRESSAVG: 43590000 -30.8338 81.4204 -21.947 79.5238 -23.2109 41.412 -22.8573 42.1204 22.6713 TIMING: 43590000 CPU: 45468.3, 0.00927121/step Wall: 45468.3, 0.00927121/step, 16.5079 hours remaining, 3901.652344 MB of memory 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 1861.4202 10483.2205 6864.3992 78.4657 -81719.4531 819.9513 0.0000 0.0000 24611.5284 -37000.4677 312.7665 -61611.9961 -36820.2198 309.8030 315.1071 349.4039 350266.4916 -10.8468 -10.4578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43590000 PRESSURE: 43590500 -527.412 277.863 -388.865 277.863 -373.955 -92.2719 -388.865 -92.2719 125.804 GPRESSURE: 43590500 -486.806 264.497 -327.916 373.797 -268.963 -22.5722 -469.234 -276.102 9.06425 PRESSAVG: 43590500 -43.1693 -31.9286 -36.8407 -31.9286 71.5902 86.3718 -36.8407 86.3718 -5.7524 GPRESSAVG: 43590500 -45.4724 -32.7456 -36.8581 -33.1716 73.1959 86.0247 -36.1614 86.5875 -6.14847 TIMING: 43590500 CPU: 45472.9, 0.00922374/step Wall: 45472.9, 0.00922374/step, 16.4221 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43590500 1919.5528 10277.7038 6873.6762 108.2461 -81407.1256 470.2697 0.0000 0.0000 24308.6255 -37449.0516 308.9172 -61757.6771 -37278.2195 309.7129 -258.5211 -248.9017 349578.4365 7.5562 7.1917 PRESSURE: 43591000 -265.242 -56.7369 267.181 -56.7369 33.0867 -141.482 267.181 -141.482 -435.32 GPRESSURE: 43591000 -145.424 20.2714 194.495 63.8334 -17.5807 -27.448 327.345 -309.997 -401.501 PRESSAVG: 43591000 -37.5397 13.1376 45.9682 13.1376 21.5208 54.8497 45.9682 54.8497 16.9174 GPRESSAVG: 43591000 -36.5566 14.4706 46.8922 13.812 22.5398 55.9089 45.8827 55.0071 15.3162 TIMING: 43591000 CPU: 45477.5, 0.00924387/step Wall: 45477.5, 0.00924387/step, 16.4567 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43591000 1889.5581 10245.0203 6904.7497 88.2096 -81566.2085 689.9852 0.0000 0.0000 24272.4833 -37476.2024 308.4579 -61748.6856 -37284.6795 308.0822 -222.4917 -188.1687 350379.8086 0.2995 0.4331 LDB: ============= START OF LOAD BALANCING ============== 45482.8 LDB: ============== END OF LOAD BALANCING =============== 45482.8 LDB: =============== DONE WITH MIGRATION ================ 45482.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45483.1 LDB: Largest compute 166 load 0.042319 is 12.9% of average load 0.328713 LDB: Average compute 0.011234 is 3.4% of average load 0.328713 LDB: TIME 45483.1 LOAD: AVG 0.328713 MAX 0.354782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45483.1 LOAD: AVG 0.328713 MAX 0.354782 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45483.1 LOAD: AVG 0.328713 MAX 0.34574 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45483.2 LDB: =============== DONE WITH MIGRATION ================ 45483.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43591500 -267.679 -303.279 -77.2436 -303.279 -154.944 80.9568 -77.2436 80.9568 17.9723 GPRESSURE: 43591500 -349.782 -222.426 53.4792 -227.394 -85.813 -53.4736 -142.681 44.5729 116.066 PRESSAVG: 43591500 -31.8928 70.8523 19.8559 70.8523 73.5412 48.5248 19.8559 48.5248 1.53062 GPRESSAVG: 43591500 -33.7927 69.0495 19.5598 73.2078 75.8361 49.2647 21.6968 49.3019 2.20163 TIMING: 43591500 CPU: 45482.2, 0.00927507/step Wall: 45482.2, 0.00927507/step, 16.5109 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43591500 1898.8315 10491.0355 6854.2902 81.9964 -81507.9519 486.9122 0.0000 0.0000 24277.4238 -37417.4622 308.5207 -61694.8860 -37237.6600 309.6320 -134.8834 -106.5096 348827.7991 14.3930 14.7483 PRESSURE: 43592000 -126.55 215.971 261.094 215.971 -323.349 21.1988 261.094 21.1988 170.086 GPRESSURE: 43592000 -184.489 -23.3345 226.02 277.039 -242.337 64.1049 152.178 -67.8635 188.184 PRESSAVG: 43592000 -36.2569 85.6692 8.59593 85.6692 81.436 5.30269 8.59593 5.30269 28.3487 GPRESSAVG: 43592000 -35.9774 85.6075 10.517 84.2801 82.4444 7.61382 8.35579 6.89327 28.5817 TIMING: 43592000 CPU: 45486.8, 0.00929463/step Wall: 45486.8, 0.00929463/step, 16.5444 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43592000 1891.4083 10566.0892 6854.5407 92.3023 -81482.0632 374.7381 0.0000 0.0000 24293.1177 -37409.8670 308.7201 -61702.9847 -37227.3322 309.4519 -93.2713 -79.5472 349350.5500 24.5093 25.0162 PRESSURE: 43592500 -669.438 -258.268 -49.4223 -258.268 -347.091 -128.723 -49.4223 -128.723 -468.119 GPRESSURE: 43592500 -564.278 -214.589 -176.049 -219.448 -362.683 -108.886 -81.9903 -42.9774 -470.714 PRESSAVG: 43592500 -36.0966 41.2019 -21.8913 41.2019 61.0963 55.5763 -21.8913 55.5763 -1.70763 GPRESSAVG: 43592500 -38.3899 40.2458 -25.1992 42.3714 61.2528 56.0374 -20.3284 54.8136 -2.96797 TIMING: 43592500 CPU: 45491.5, 0.00925305/step Wall: 45491.5, 0.00925304/step, 16.4691 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43592500 1933.1052 10511.5916 6846.7192 89.8877 -81538.3427 494.3341 0.0000 0.0000 24521.3599 -37141.3450 311.6206 -61662.7049 -36962.1648 309.6960 -494.8827 -465.8918 351176.7904 7.7640 6.6317 LDB: ============= START OF LOAD BALANCING ============== 45497.6 LDB: ============== END OF LOAD BALANCING =============== 45497.6 LDB: =============== DONE WITH MIGRATION ================ 45497.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45498 LDB: Largest compute 3083 load 0.044522 is 13.5% of average load 0.330377 LDB: Average compute 0.011253 is 3.4% of average load 0.330377 LDB: TIME 45498 LOAD: AVG 0.330377 MAX 0.353659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45498 LOAD: AVG 0.330377 MAX 0.353659 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45498 LOAD: AVG 0.330377 MAX 0.348176 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45498 LDB: =============== DONE WITH MIGRATION ================ 45498 Info: useSync: 1 useProxySync: 0 PRESSURE: 43593000 36.0439 268.61 -242.782 268.61 -59.4315 -46.8843 -242.782 -46.8843 234.854 GPRESSURE: 43593000 -35.748 343.239 -186.944 362.081 101.472 -57.9872 -80.6257 -14.5646 199.159 PRESSAVG: 43593000 12.2541 75.4909 -23.7018 75.4909 -32.8663 -5.58973 -23.7018 -5.58973 -6.13417 GPRESSAVG: 43593000 11.4001 77.2804 -23.1965 75.5725 -31.9057 -6.24141 -23.0348 -4.65566 -7.82912 TIMING: 43593000 CPU: 45496.1, 0.00929521/step Wall: 45496.1, 0.00929521/step, 16.5429 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43593000 1898.6827 10531.7149 6914.6737 105.5955 -81496.9737 529.3270 0.0000 0.0000 24453.3760 -37063.6040 310.7567 -61516.9800 -36881.4294 310.3073 70.4889 88.2945 349158.5388 -8.9155 -9.4449 PRESSURE: 43593500 9.39722 119.927 -154.115 119.927 185.67 -63.97 -154.115 -63.97 80.5048 GPRESSURE: 43593500 27.3348 27.256 -233.224 141.021 274.471 -110.34 -263.807 58.4479 61.8271 PRESSAVG: 43593500 -42.8848 79.5668 21.2244 79.5668 26.0848 -44.8837 21.2244 -44.8837 7.83489 GPRESSAVG: 43593500 -42.6453 79.9093 22.536 79.7608 24.0019 -45.0203 20.7689 -45.4153 5.66865 TIMING: 43593500 CPU: 45500.7, 0.0092245/step Wall: 45500.7, 0.0092245/step, 16.4158 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43593500 1937.3068 10463.5299 6925.9722 92.1022 -82039.6783 923.0629 0.0000 0.0000 24442.5755 -37255.1290 310.6194 -61697.7044 -37086.2380 310.5627 91.8573 121.2109 348577.1382 -2.9884 -4.3249 PRESSURE: 43594000 -52.4379 318.395 101.939 318.395 -189.05 -22.9721 101.939 -22.9721 -322.336 GPRESSURE: 43594000 -118.583 206.034 159.311 207.777 -68.5171 22.405 23.7813 -24.6968 -268.487 PRESSAVG: 43594000 -29.887 92.7953 41.1177 92.7953 28.0063 -41.1925 41.1177 -41.1925 17.9907 GPRESSAVG: 43594000 -31.9993 91.7449 40.5315 92.079 28.7073 -40.5946 40.0928 -41.0045 18.1963 TIMING: 43594000 CPU: 45505.3, 0.00923871/step Wall: 45505.3, 0.00923871/step, 16.4398 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43594000 1857.3694 10379.7268 6896.3711 91.5808 -81801.0507 768.1431 0.0000 0.0000 24347.6117 -37460.2479 309.4126 -61807.8596 -37276.0733 309.7350 -187.9414 -151.8625 349506.8185 5.3700 4.9681 PRESSURE: 43594500 -587.771 1.46757 -41.664 1.46757 -158.619 -275.234 -41.664 -275.234 -833.287 GPRESSURE: 43594500 -626.474 140.897 -57.8211 25.1041 -207.916 -209.237 -92.6172 -170.858 -678.79 PRESSAVG: 43594500 -67.7171 3.41813 -32.4016 3.41813 82.7973 6.18878 -32.4016 6.18878 -11.4443 GPRESSAVG: 43594500 -68.9091 4.52148 -30.5202 5.45177 82.1234 5.46568 -33.3995 5.38298 -11.7511 TIMING: 43594500 CPU: 45510, 0.00924975/step Wall: 45510, 0.00924975/step, 16.4581 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43594500 1878.7572 10472.4541 6875.6188 96.7948 -81546.1837 428.1917 0.0000 0.0000 24331.7444 -37462.6226 309.2110 -61794.3670 -37295.4173 309.5871 -526.5592 -504.3932 349252.4485 1.2120 0.4877 LDB: ============= START OF LOAD BALANCING ============== 45512.4 LDB: ============== END OF LOAD BALANCING =============== 45512.4 LDB: =============== DONE WITH MIGRATION ================ 45512.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45512.8 LDB: Largest compute 3226 load 0.042880 is 13.0% of average load 0.328880 LDB: Average compute 0.011273 is 3.4% of average load 0.328880 LDB: TIME 45512.8 LOAD: AVG 0.32888 MAX 0.351265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45512.8 LOAD: AVG 0.32888 MAX 0.351265 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45512.8 LOAD: AVG 0.32888 MAX 0.346754 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45512.8 LDB: =============== DONE WITH MIGRATION ================ 45512.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43595000 123.227 -188.374 140.112 -188.374 292.942 -255.095 140.112 -255.095 -466.199 GPRESSURE: 43595000 130.873 -137.605 132.187 41.1707 212.412 -199.329 134.811 -300.058 -326.941 PRESSAVG: 43595000 -77.495 -19.9862 33.6155 -19.9862 46.9124 21.5434 33.6155 21.5434 1.35895 GPRESSAVG: 43595000 -78.7365 -18.4258 32.1358 -22.183 47.1611 18.2522 34.3248 21.6052 1.52042 TIMING: 43595000 CPU: 45514.6, 0.00926984/step Wall: 45514.6, 0.00926984/step, 16.4926 hours remaining, 3901.652344 MB of memory 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 1918.3524 10411.8397 6861.5126 99.5593 -82111.0877 778.5177 0.0000 0.0000 24555.0948 -37486.2111 312.0493 -62041.3059 -37307.5850 309.0298 -16.6767 5.4484 348161.0537 -9.7412 -10.0183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43595000 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: 43595500 24.0439 25.9339 263.844 25.9339 -184.583 -308.277 263.844 -308.277 24.662 GPRESSURE: 43595500 -9.06564 91.16 192.153 -31.329 -111.819 -273.733 -20.1629 -215.827 50.1828 PRESSAVG: 43595500 -32.8271 63.8327 36.4518 63.8327 55.5055 -5.68919 36.4518 -5.68919 2.28522 GPRESSAVG: 43595500 -31.3166 63.6643 36.42 64.4923 56.6055 -6.3417 36.4298 -6.08342 -0.0147912 TIMING: 43595500 CPU: 45519.2, 0.00927534/step Wall: 45519.2, 0.00927534/step, 16.5011 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43595500 1942.2430 10359.7691 6913.5726 95.8296 -81554.9939 637.6077 0.0000 0.0000 24384.3607 -37221.6111 309.8796 -61605.9718 -37046.9725 309.6816 -45.2923 -23.5673 349696.1280 8.3212 8.4247 PRESSURE: 43596000 -476.878 -81.2247 -37.0506 -81.2247 226.818 -179.885 -37.0506 -179.885 144.527 GPRESSURE: 43596000 -543.335 41.7593 -126.629 -98.9225 134.423 -225.542 -22.8683 -187.075 338.264 PRESSAVG: 43596000 -50.7694 6.49042 91.3927 6.49042 3.68378 -63.4371 91.3927 -63.4371 30.8536 GPRESSAVG: 43596000 -49.8834 5.85953 91.6719 5.27206 6.04061 -61.4309 92.6526 -62.9796 31.1245 TIMING: 43596000 CPU: 45523.9, 0.00929491/step Wall: 45523.9, 0.00929491/step, 16.5346 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43596000 1878.8882 10455.0919 6893.2121 97.1170 -81385.7159 373.6616 0.0000 0.0000 24329.0813 -37358.6639 309.1771 -61687.7451 -37186.1156 309.0733 -35.1780 -23.5492 348509.8428 -5.4107 -4.2394 LDB: ============= START OF LOAD BALANCING ============== 45527.3 LDB: ============== END OF LOAD BALANCING =============== 45527.3 LDB: =============== DONE WITH MIGRATION ================ 45527.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45527.6 LDB: Largest compute 3083 load 0.042494 is 12.9% of average load 0.330037 LDB: Average compute 0.011253 is 3.4% of average load 0.330037 LDB: TIME 45527.6 LOAD: AVG 0.330037 MAX 0.3565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45527.6 LOAD: AVG 0.330037 MAX 0.3565 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45527.6 LOAD: AVG 0.330037 MAX 0.347602 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45527.6 LDB: =============== DONE WITH MIGRATION ================ 45527.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43596500 1025.74 340.732 412.212 340.732 411.956 141.358 412.212 141.358 468.224 GPRESSURE: 43596500 1042.26 189.427 364.291 356.061 505.162 139.65 345.233 157.093 432.567 PRESSAVG: 43596500 -21.771 -27.976 29.2896 -27.976 51.3733 -27.2934 29.2896 -27.2934 13.6636 GPRESSAVG: 43596500 -18.9055 -27.872 28.4369 -30.465 50.3876 -27.1496 27.0376 -26.5108 14.2109 TIMING: 43596500 CPU: 45528.5, 0.00930591/step Wall: 45528.5, 0.00930591/step, 16.5529 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43596500 1886.2002 10424.5275 6862.1529 100.9106 -81397.5985 546.1899 0.0000 0.0000 24201.9971 -37375.6204 307.5621 -61577.6175 -37202.1800 308.7525 635.3057 659.9972 349307.0269 14.4220 15.2310 PRESSURE: 43597000 -463.295 -55.2011 334.74 -55.2011 -249.563 -225.371 334.74 -225.371 34.1597 GPRESSURE: 43597000 -558.726 1.07866 409.269 45.071 -192.755 -181.812 293.282 -281.414 47.8981 PRESSAVG: 43597000 -73.6379 25.9661 4.17785 25.9661 -13.2454 -45.716 4.17785 -45.716 -7.95959 GPRESSAVG: 43597000 -76.419 27.5743 5.22055 27.6072 -13.3163 -46.8622 5.30991 -46.6465 -7.5202 TIMING: 43597000 CPU: 45533.2, 0.00926087/step Wall: 45533.2, 0.00926087/step, 16.4715 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43597000 1882.7155 10381.9363 6843.2075 91.5829 -81443.1514 623.1769 0.0000 0.0000 24448.1051 -37172.4272 310.6897 -61620.5323 -36994.3373 309.1034 -226.2327 -234.5274 350207.3808 -31.6143 -32.4185 PRESSURE: 43597500 -459.84 -437.624 -143.053 -437.624 -792.895 -139.448 -143.053 -139.448 -528.284 GPRESSURE: 43597500 -373.085 -378.125 -76.3743 -239.019 -748.701 -225.929 -31.2635 -116.836 -597.557 PRESSAVG: 43597500 -12.3552 35.2319 17.5693 35.2319 54.5337 -18.1648 17.5693 -18.1648 -22.0639 GPRESSAVG: 43597500 -13.2765 36.9042 19.7841 34.4421 53.5784 -18.4174 16.9976 -17.7711 -21.6353 TIMING: 43597500 CPU: 45537.8, 0.0093244/step Wall: 45537.8, 0.0093244/step, 16.5832 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43597500 1914.8974 10364.5127 6872.5722 85.9717 -81071.2621 398.4798 0.0000 0.0000 24363.7836 -37071.0448 309.6181 -61434.8284 -36902.7554 309.8400 -593.6730 -573.1144 350183.1872 6.7049 6.2222 LDB: ============= START OF LOAD BALANCING ============== 45542.1 LDB: ============== END OF LOAD BALANCING =============== 45542.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45542.1 LDB: ============= START OF LOAD BALANCING ============== 45542.5 LDB: Largest compute 3083 load 0.042495 is 13.0% of average load 0.327662 LDB: Average compute 0.011230 is 3.4% of average load 0.327662 LDB: TIME 45542.5 LOAD: AVG 0.327662 MAX 0.35986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45542.5 LOAD: AVG 0.327662 MAX 0.35986 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45542.5 LOAD: AVG 0.327662 MAX 0.344751 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45542.5 LDB: =============== DONE WITH MIGRATION ================ 45542.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43598000 -176.493 -103.708 272.084 -103.708 -710.496 176.493 272.084 176.493 -328.956 GPRESSURE: 43598000 -150.564 -130.364 356.486 -143.849 -751.094 12.8452 77.0349 83.2976 -325.739 PRESSAVG: 43598000 2.54943 -14.3317 5.06774 -14.3317 -49.2879 -58.8597 5.06774 -58.8597 -18.1339 GPRESSAVG: 43598000 1.71104 -16.3016 6.06632 -13.6368 -49.6656 -59.0057 4.62473 -58.6158 -19.468 TIMING: 43598000 CPU: 45542.5, 0.0092743/step Wall: 45542.5, 0.0092743/step, 16.4928 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43598000 1897.6610 10394.4335 6878.3614 82.6480 -80959.3573 281.0848 0.0000 0.0000 24365.0656 -37060.1030 309.6344 -61425.1686 -36875.4764 309.7378 -405.3150 -409.1324 350926.9730 -21.6241 -22.4742 PRESSURE: 43598500 -281.008 -136.25 53.1801 -136.25 -330.486 44.5819 53.1801 44.5819 420.736 GPRESSURE: 43598500 -75.8972 -227.466 256.932 -222.056 -260.694 -150.974 -39.9136 96.6176 259.312 PRESSAVG: 43598500 37.917 9.06501 10.6029 9.06501 6.09382 -27.7512 10.6029 -27.7512 23.7997 GPRESSAVG: 43598500 40.2908 6.90342 9.70108 7.62978 6.56511 -28.9213 10.9933 -26.8168 23.598 TIMING: 43598500 CPU: 45547.1, 0.00924709/step Wall: 45547.1, 0.00924709/step, 16.4431 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43598500 1887.6254 10483.8354 6877.3107 98.5434 -81065.8514 506.4108 0.0000 0.0000 24336.3051 -36875.8207 309.2689 -61212.1258 -36697.5375 310.1966 -63.5863 -25.7595 350589.0100 22.6035 23.4847 PRESSURE: 43599000 79.2397 -299.004 -164.291 -299.004 314.845 4.49794 -164.291 4.49794 255.845 GPRESSURE: 43599000 187.487 -293.283 -186.078 -240.355 330.2 80.9215 -96.2205 -73.1112 238.733 PRESSAVG: 43599000 -7.33852 16.1401 -45.7118 16.1401 0.676598 14.2041 -45.7118 14.2041 21.972 GPRESSAVG: 43599000 -6.35547 15.9108 -45.9406 16.5149 0.711041 12.3867 -48.3806 14.2652 22.6115 TIMING: 43599000 CPU: 45551.7, 0.00923635/step Wall: 45551.7, 0.00923635/step, 16.4227 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43599000 1925.5404 10429.1447 6883.3710 81.8815 -81170.6157 570.2547 0.0000 0.0000 24331.6827 -36948.7407 309.2102 -61280.4234 -36782.8629 310.4114 216.6433 252.1399 347805.5814 5.1034 5.6557 LDB: ============= START OF LOAD BALANCING ============== 45556.9 LDB: ============== END OF LOAD BALANCING =============== 45556.9 LDB: =============== DONE WITH MIGRATION ================ 45556.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45557.3 LDB: Largest compute 3083 load 0.044522 is 13.5% of average load 0.329573 LDB: Average compute 0.011210 is 3.4% of average load 0.329573 LDB: TIME 45557.3 LOAD: AVG 0.329573 MAX 0.361333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45557.3 LOAD: AVG 0.329573 MAX 0.361333 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45557.3 LOAD: AVG 0.329573 MAX 0.347285 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45557.3 LDB: =============== DONE WITH MIGRATION ================ 45557.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43599500 -91.9465 314.8 -6.14653 314.8 0.480335 -298.727 -6.14653 -298.727 285.789 GPRESSURE: 43599500 -76.0038 245.105 -19.8548 236.296 -36.8038 -96.0274 30.5404 -261.791 434.535 PRESSAVG: 43599500 -28.0817 3.11029 -25.5316 3.11029 35.2919 42.9312 -25.5316 42.9312 13.5623 GPRESSAVG: 43599500 -30.1453 1.71252 -27.9361 1.74581 37.8805 42.159 -25.9922 43.8566 13.115 TIMING: 43599500 CPU: 45556.4, 0.00930264/step Wall: 45556.4, 0.00930264/step, 16.5393 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43599500 1921.1012 10330.3234 6850.8030 95.0771 -81630.8492 708.6698 0.0000 0.0000 24484.4694 -37240.4052 311.1518 -61724.8747 -37065.3948 310.4338 64.7742 107.2424 350125.2530 6.9242 6.9501 WRITING COORDINATES TO DCD FILE AT STEP 43600000 WRITING COORDINATES TO RESTART FILE AT STEP 43600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43600000 -177.827 -187.144 215.902 -187.144 172.463 -1.48189 215.902 -1.48189 53.2116 GPRESSURE: 43600000 -184.509 -221.547 203.761 -210.719 259.533 117.585 303.725 97.1691 24.2141 PRESSAVG: 43600000 -100.917 -15.6925 42.6709 -15.6925 49.7123 -50.2471 42.6709 -50.2471 -16.1033 GPRESSAVG: 43600000 -100.906 -14.4212 42.0377 -15.0432 50.168 -50.5199 42.0368 -49.5687 -16.504 TIMING: 43600000 CPU: 45561, 0.0092969/step Wall: 45561, 0.0092969/step, 16.5278 hours remaining, 3901.652344 MB of memory 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 1904.4383 10429.0393 6909.1925 94.0241 -81464.5084 643.3093 0.0000 0.0000 24596.7632 -36887.7418 312.5789 -61484.5049 -36704.0706 310.1834 15.9491 33.0794 349540.7709 -22.4361 -22.4139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43600000 WRITING VELOCITIES TO RESTART FILE AT STEP 43600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43600500 -200.052 43.5783 83.6039 43.5783 59.6553 -299.63 83.6039 -299.63 -327.562 GPRESSURE: 43600500 -124.055 43.0463 11.501 112.07 23.4272 -286.059 36.3186 -272.645 -319.356 PRESSAVG: 43600500 31.8266 -33.1949 8.24423 -33.1949 12.7896 -17.7549 8.24423 -17.7549 -0.354045 GPRESSAVG: 43600500 31.9052 -35.1561 8.1115 -35.0122 12.3167 -16.3322 9.63326 -17.9219 -1.17933 TIMING: 43600500 CPU: 45565.7, 0.00942911/step Wall: 45565.7, 0.00942911/step, 16.7616 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43600500 1887.5906 10484.5330 6870.6752 96.3797 -81337.0848 437.7735 0.0000 0.0000 24387.5782 -37172.5546 309.9205 -61560.1328 -36995.1788 311.2459 -155.9864 -139.9944 349589.7051 14.7540 14.3475 LDB: ============= START OF LOAD BALANCING ============== 45571.9 LDB: ============== END OF LOAD BALANCING =============== 45571.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45571.9 LDB: ============= START OF LOAD BALANCING ============== 45572.3 LDB: Largest compute 3084 load 0.042253 is 12.8% of average load 0.329456 LDB: Average compute 0.011233 is 3.4% of average load 0.329456 LDB: TIME 45572.3 LOAD: AVG 0.329456 MAX 0.354883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45572.3 LOAD: AVG 0.329456 MAX 0.354883 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45572.3 LOAD: AVG 0.329456 MAX 0.3471 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45572.3 LDB: =============== DONE WITH MIGRATION ================ 45572.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43601000 -366.54 -219.354 -181.356 -219.354 -689.041 -130.867 -181.356 -130.867 -555.687 GPRESSURE: 43601000 -481.415 -228.264 -257.951 -170.265 -578.001 -135.884 -192.075 -93.0968 -435.497 PRESSAVG: 43601000 16.604 -6.2253 -27.7048 -6.2253 39.7504 -12.5541 -27.7048 -12.5541 -3.3292 GPRESSAVG: 43601000 16.0463 -7.06769 -26.6433 -4.85263 40.2582 -15.6291 -28.1194 -11.2461 -3.49893 TIMING: 43601000 CPU: 45570.4, 0.0093315/step Wall: 45570.4, 0.0093315/step, 16.5867 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43601000 1916.4145 10522.1883 6876.5666 94.1108 -81241.3428 440.1443 0.0000 0.0000 24497.3242 -36894.5941 311.3152 -61391.9183 -36716.1419 310.6767 -537.0892 -498.3048 350394.4031 17.6751 17.6019 PRESSURE: 43601500 -273.495 271.178 295.079 271.178 -108.083 -102.404 295.079 -102.404 241.781 GPRESSURE: 43601500 -281.849 223.777 -5.28879 393.79 -143.996 -5.03093 120.362 -255.02 333.52 PRESSAVG: 43601500 -18.9684 29.7711 31.5371 29.7711 59.3933 39.7175 31.5371 39.7175 1.62174 GPRESSAVG: 43601500 -17.466 28.8452 33.0295 29.4679 59.5993 38.7141 32.1462 38.9183 0.685611 TIMING: 43601500 CPU: 45575.1, 0.00937002/step Wall: 45575.1, 0.00937002/step, 16.6539 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43601500 1915.9113 10310.3049 6852.8033 89.5855 -81127.9407 576.5687 0.0000 0.0000 24181.9507 -37200.8164 307.3074 -61382.7670 -37022.1869 310.3573 -46.5990 -30.7750 350339.5275 14.0156 14.2730 PRESSURE: 43602000 229.094 14.8 -166.399 14.8 -150.808 137.477 -166.399 137.477 163.041 GPRESSURE: 43602000 148.011 -27.0905 -114.997 22.9768 36.267 215.808 -107.866 199.09 102.593 PRESSAVG: 43602000 -46.3396 -45.7501 33.7122 -45.7501 12.5717 -20.495 33.7122 -20.495 0.798953 GPRESSAVG: 43602000 -46.6783 -44.9023 34.5782 -44.6287 13.7401 -22.074 31.9922 -18.9572 2.03601 TIMING: 43602000 CPU: 45579.7, 0.00933382/step Wall: 45579.7, 0.00933382/step, 16.5883 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43602000 1876.4104 10614.6797 6840.0774 93.8453 -81551.9154 637.4690 0.0000 0.0000 24295.1593 -37194.2744 308.7460 -61489.4337 -37010.0648 309.8117 80.4423 95.6237 349927.4762 -10.9896 -10.3007 PRESSURE: 43602500 -188.033 107.918 -159.138 107.918 197.777 114.891 -159.138 114.891 -97.9734 GPRESSURE: 43602500 -238.097 137.284 -109.88 76.6611 251.492 104.772 -76.8625 -41.8306 -110.241 PRESSAVG: 43602500 -36.9013 -44.017 -53.1303 -44.017 65.1206 64.7893 -53.1303 64.7893 34.9573 GPRESSAVG: 43602500 -37.3642 -44.5732 -52.5164 -44.4172 64.0981 66.4996 -49.6256 59.8107 33.6118 TIMING: 43602500 CPU: 45584.4, 0.00930012/step Wall: 45584.4, 0.00930012/step, 16.5271 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43602500 1959.9996 10352.7676 6834.7113 80.2480 -81528.8145 745.4403 0.0000 0.0000 24226.9017 -37328.7461 307.8786 -61555.6477 -37147.0635 310.3695 -29.4096 -32.2821 350751.1079 21.0589 20.1152 LDB: ============= START OF LOAD BALANCING ============== 45586.8 LDB: ============== END OF LOAD BALANCING =============== 45586.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45586.8 LDB: ============= START OF LOAD BALANCING ============== 45587.2 LDB: Largest compute 3084 load 0.043368 is 13.2% of average load 0.329369 LDB: Average compute 0.011220 is 3.4% of average load 0.329369 LDB: TIME 45587.2 LOAD: AVG 0.329369 MAX 0.358212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45587.2 LOAD: AVG 0.329369 MAX 0.358212 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45587.2 LOAD: AVG 0.329369 MAX 0.347124 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45587.2 LDB: =============== DONE WITH MIGRATION ================ 45587.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43603000 -401.927 154.769 -323.782 154.769 -22.8002 4.77302 -323.782 4.77302 78.173 GPRESSURE: 43603000 -322.066 323.457 -250.365 237.162 15.6605 25.8346 -305.703 -258.621 5.60635 PRESSAVG: 43603000 -44.1806 -0.016565 32.6428 -0.016565 50.9326 -39.8381 32.6428 -39.8381 26.5715 GPRESSAVG: 43603000 -45.3125 0.578581 32.9459 3.06662 52.1025 -40.7575 30.0784 -38.5465 25.7324 TIMING: 43603000 CPU: 45589, 0.009323/step Wall: 45589, 0.009323/step, 16.5665 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43603000 1901.9861 10511.7970 6871.7602 89.5028 -81548.7080 654.7053 0.0000 0.0000 24320.8568 -37198.0998 309.0726 -61518.9566 -37011.9877 309.2930 -115.5181 -100.2662 350961.7996 11.1079 10.8408 PRESSURE: 43603500 -63.7877 32.3235 -166.541 32.3235 -209.9 -110.006 -166.541 -110.006 203.896 GPRESSURE: 43603500 99.2638 132.919 -174.154 107.171 -348.07 -2.95022 -220.042 -39.9716 200.25 PRESSAVG: 43603500 -122.264 20.2742 -69.8634 20.2742 -13.5473 4.02331 -69.8634 4.02331 -10.3563 GPRESSAVG: 43603500 -119.934 21.2231 -70.3887 18.156 -13.3242 4.88438 -69.1912 3.10021 -11.4342 TIMING: 43603500 CPU: 45593.7, 0.00933145/step Wall: 45593.7, 0.00933145/step, 16.5802 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43603500 1851.4684 10375.7550 6873.4115 92.9434 -81718.3531 543.1480 0.0000 0.0000 24463.1558 -37518.4710 310.8810 -61981.6269 -37336.4641 308.6406 -23.2640 -16.1854 348451.2752 -48.7224 -48.2307 PRESSURE: 43604000 -225.77 425.713 -99.1203 425.713 51.9952 -312.143 -99.1203 -312.143 -124.723 GPRESSURE: 43604000 -280.75 162.819 -10.3322 488.766 -54.351 -329.402 -191.189 -135.72 38.1794 PRESSAVG: 43604000 -15.3754 67.6837 -31.4895 67.6837 27.1634 -7.91107 -31.4895 -7.91107 -4.72072 GPRESSAVG: 43604000 -14.2133 66.1716 -30.6916 68.3667 25.9735 -7.65185 -33.386 -6.84601 -3.17144 TIMING: 43604000 CPU: 45598.4, 0.00940403/step Wall: 45598.4, 0.00940403/step, 16.7078 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43604000 1918.4216 10514.1322 6857.4273 98.0519 -81557.9512 466.6395 0.0000 0.0000 24164.9878 -37538.2910 307.0918 -61703.2788 -37363.9053 309.0237 -99.4992 -98.9738 348320.2664 2.3558 2.8629 LDB: ============= START OF LOAD BALANCING ============== 45601.8 LDB: ============== END OF LOAD BALANCING =============== 45601.8 LDB: =============== DONE WITH MIGRATION ================ 45601.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45602.2 LDB: Largest compute 898 load 0.043138 is 13.1% of average load 0.329380 LDB: Average compute 0.011259 is 3.4% of average load 0.329380 LDB: TIME 45602.2 LOAD: AVG 0.32938 MAX 0.363325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45602.2 LOAD: AVG 0.32938 MAX 0.363325 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45602.2 LOAD: AVG 0.32938 MAX 0.347113 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45602.2 LDB: =============== DONE WITH MIGRATION ================ 45602.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43604500 738.286 -67.1655 141.74 -67.1655 263.38 252.854 141.74 252.854 211.17 GPRESSURE: 43604500 767.08 -171.006 149.462 -19.5504 233.409 174.577 -14.6342 330.368 209.47 PRESSAVG: 43604500 -76.3053 11.7273 20.2806 11.7273 130.257 23.0894 20.2806 23.0894 41.2776 GPRESSAVG: 43604500 -76.1607 10.2446 19.6488 12.2528 130.104 22.902 22.4293 21.9866 41.7598 TIMING: 43604500 CPU: 45603.1, 0.00933324/step Wall: 45603.1, 0.00933324/step, 16.5808 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43604500 1892.7105 10381.4542 6905.7792 87.8060 -81474.1824 599.4521 0.0000 0.0000 24431.5132 -37175.4671 310.4788 -61606.9803 -36985.5203 309.6388 404.2786 403.3198 349671.8486 31.7429 31.9009 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 105.234 413.628 -561.315 413.628 223.443 262.581 -561.315 262.581 -414.547 GPRESSURE: 43605000 264.403 350.02 -607.09 436.143 121.706 280.65 -412.683 58.9067 -420.586 PRESSAVG: 43605000 16.9853 71.4871 0.829222 71.4871 -20.0651 -43.8578 0.829222 -43.8578 29.6305 GPRESSAVG: 43605000 18.3539 73.5149 -0.38075 70.4876 -19.6359 -42.1623 1.51137 -43.1926 28.7073 TIMING: 43605000 CPU: 45607.7, 0.00930893/step Wall: 45607.7, 0.00930893/step, 16.5363 hours remaining, 3901.652344 MB of memory 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 1877.4307 10605.0561 6897.7275 76.3377 -81246.9661 435.3518 0.0000 0.0000 24362.1327 -36992.9296 309.5972 -61355.0623 -36815.4845 310.4047 -28.6231 -11.4922 350115.2393 8.8502 9.1417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43605000 PRESSURE: 43605500 306.392 -106.467 107.154 -106.467 -105.94 -241.485 107.154 -241.485 -239.994 GPRESSURE: 43605500 257.668 -160.122 26.2734 -67.2733 -23.2138 -301.809 145.776 -4.8203 -285.006 PRESSAVG: 43605500 -8.17972 -4.09687 41.5512 -4.09687 27.0825 10.453 41.5512 10.453 -12.5649 GPRESSAVG: 43605500 -7.54441 -4.98059 41.5664 -3.11951 27.0365 9.52995 39.8968 7.01318 -11.6727 TIMING: 43605500 CPU: 45612.4, 0.00930711/step Wall: 45612.4, 0.00930711/step, 16.5318 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43605500 1888.2378 10469.1016 6858.3854 93.3797 -81489.3411 626.7118 0.0000 0.0000 24352.7217 -37200.8031 309.4776 -61553.5248 -37021.5817 310.0910 -13.1807 -16.8508 349992.7567 2.1126 2.6065 LDB: ============= START OF LOAD BALANCING ============== 45616.7 LDB: ============== END OF LOAD BALANCING =============== 45616.7 LDB: =============== DONE WITH MIGRATION ================ 45616.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45617.1 LDB: Largest compute 3083 load 0.041901 is 12.7% of average load 0.331187 LDB: Average compute 0.011276 is 3.4% of average load 0.331187 LDB: TIME 45617.1 LOAD: AVG 0.331187 MAX 0.363494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45617.1 LOAD: AVG 0.331187 MAX 0.363494 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45617.1 LOAD: AVG 0.331187 MAX 0.349107 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45617.1 LDB: =============== DONE WITH MIGRATION ================ 45617.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43606000 87.8429 16.2481 -27.8218 16.2481 -81.8654 56.788 -27.8218 56.788 530.8 GPRESSURE: 43606000 105.285 3.3216 -127.869 -48.1783 -87.9182 -88.774 -63.5395 -19.1654 573.097 PRESSAVG: 43606000 8.45902 -31.0548 -5.71728 -31.0548 25.5569 12.613 -5.71728 12.613 11.3782 GPRESSAVG: 43606000 7.03391 -32.9598 -5.13919 -30.7404 23.2608 12.8973 -5.47687 12.8958 12.0253 TIMING: 43606000 CPU: 45617.1, 0.00934594/step Wall: 45617.1, 0.00934594/step, 16.5994 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43606000 1848.3508 10440.4336 6842.1691 91.8716 -81696.1914 719.2531 0.0000 0.0000 24373.2783 -37380.8349 309.7388 -61754.1133 -37196.2768 309.6195 178.9259 196.8213 347811.4228 15.1314 14.1067 PRESSURE: 43606500 143.281 -85.6681 327.08 -85.6681 45.9415 58.7219 327.08 58.7219 -693.603 GPRESSURE: 43606500 30.6791 -37.338 323.154 -112.657 117.667 20.5229 343.351 -59.9781 -577.872 PRESSAVG: 43606500 -20.6331 32.4114 3.71033 32.4114 69.0461 12.6219 3.71033 12.6219 25.3107 GPRESSAVG: 43606500 -19.4797 34.2714 3.27347 31.6269 69.838 13.3515 3.3744 12.5144 23.8789 TIMING: 43606500 CPU: 45621.7, 0.0092763/step Wall: 45621.7, 0.0092763/step, 16.4745 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43606500 1845.6008 10452.1961 6846.6404 88.6691 -81626.9456 693.5263 0.0000 0.0000 24131.7803 -37568.5327 306.6698 -61700.3131 -37393.1850 308.5353 -168.1267 -143.1753 349396.7533 24.5746 24.7457 PRESSURE: 43607000 -396.685 -151.398 -21.1344 -151.398 338.376 87.9274 -21.1344 87.9274 347.197 GPRESSURE: 43607000 -266.624 -182.14 -85.8618 -71.3631 332.127 43.5547 -11.4488 163.938 268.768 PRESSAVG: 43607000 -58.6811 -12.5784 -5.07286 -12.5784 94.1373 -53.7121 -5.07286 -53.7121 31.8001 GPRESSAVG: 43607000 -57.9881 -10.2661 -4.68347 -13.7165 93.0413 -53.604 -2.29165 -52.3789 30.983 TIMING: 43607000 CPU: 45626.3, 0.00929333/step Wall: 45626.3, 0.00929333/step, 16.5034 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43607000 1950.2964 10250.7479 6854.9968 83.6259 -81713.7880 792.7431 0.0000 0.0000 24440.9108 -37340.4671 310.5983 -61781.3779 -37158.8538 308.2425 96.2962 111.4236 349148.0711 22.4188 22.0121 LDB: ============= START OF LOAD BALANCING ============== 45631.6 LDB: ============== END OF LOAD BALANCING =============== 45631.6 LDB: =============== DONE WITH MIGRATION ================ 45631.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45632 LDB: Largest compute 3083 load 0.041086 is 12.5% of average load 0.329903 LDB: Average compute 0.011252 is 3.4% of average load 0.329903 LDB: TIME 45632 LOAD: AVG 0.329903 MAX 0.352561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45632 LOAD: AVG 0.329903 MAX 0.352561 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45632 LOAD: AVG 0.329903 MAX 0.347814 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45632 LDB: =============== DONE WITH MIGRATION ================ 45632 Info: useSync: 1 useProxySync: 0 PRESSURE: 43607500 165.979 232.017 -216.018 232.017 -46.3301 41.8585 -216.018 41.8585 156.492 GPRESSURE: 43607500 232.239 494.043 -172.947 11.1954 -23.0552 219.165 -268.516 89.7097 151.172 PRESSAVG: 43607500 34.5719 -9.61166 51.2405 -9.61166 30.1192 8.0076 51.2405 8.0076 -11.1816 GPRESSAVG: 43607500 33.8021 -8.76774 50.3677 -8.86259 28.7734 7.34834 48.9238 7.72301 -11.2034 TIMING: 43607500 CPU: 45631, 0.00931558/step Wall: 45631, 0.00931558/step, 16.5416 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43607500 1891.3887 10428.1219 6884.5888 89.6333 -81625.6912 789.2749 0.0000 0.0000 24336.6179 -37206.0657 309.2729 -61542.6836 -37031.0956 310.3660 92.0468 120.1184 349944.2416 17.8365 17.1240 PRESSURE: 43608000 395.438 -30.9551 -80.9367 -30.9551 615.993 156.667 -80.9367 156.667 51.3011 GPRESSURE: 43608000 227.348 -81.2335 -54.0695 -85.8916 639.637 -26.2175 49.3755 189.335 237.165 PRESSAVG: 43608000 4.81487 15.5322 55.4989 15.5322 1.40966 26.951 55.4989 26.951 -14.7176 GPRESSAVG: 43608000 6.0204 16.7134 54.7746 16.1749 1.43354 28.041 54.911 26.0625 -14.8359 TIMING: 43608000 CPU: 45635.6, 0.00929085/step Wall: 45635.6, 0.00929085/step, 16.4964 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43608000 1922.7326 10580.2494 6848.1633 89.5843 -81364.0112 614.7530 0.0000 0.0000 24289.5073 -37019.0212 308.6742 -61308.5284 -36848.5880 310.3880 354.2441 368.0497 348883.7897 -2.8310 -2.4606 PRESSURE: 43608500 -42.3855 92.2866 323.214 92.2866 280.97 176.453 323.214 176.453 549.905 GPRESSURE: 43608500 -7.16215 205.16 280.043 77.6223 290.244 115.016 165.302 222.482 549.556 PRESSAVG: 43608500 -6.01187 -35.8006 7.77586 -35.8006 57.2737 35.3594 7.77586 35.3594 12.1858 GPRESSAVG: 43608500 -6.5611 -36.9526 7.12712 -34.9125 57.5542 33.9305 8.19249 33.102 11.7569 TIMING: 43608500 CPU: 45640.3, 0.00937527/step Wall: 45640.3, 0.00937527/step, 16.645 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43608500 1890.9712 10459.3973 6817.2164 86.2088 -81499.2526 590.8835 0.0000 0.0000 24337.7147 -37316.8609 309.2868 -61654.5755 -37136.4800 310.1506 262.8300 277.5459 348845.0302 21.1492 20.9167 LDB: ============= START OF LOAD BALANCING ============== 45646.5 LDB: ============== END OF LOAD BALANCING =============== 45646.5 LDB: =============== DONE WITH MIGRATION ================ 45646.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45646.9 LDB: Largest compute 3083 load 0.042379 is 12.8% of average load 0.330302 LDB: Average compute 0.011239 is 3.4% of average load 0.330302 LDB: TIME 45646.9 LOAD: AVG 0.330302 MAX 0.355499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45646.9 LOAD: AVG 0.330302 MAX 0.355499 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45646.9 LOAD: AVG 0.330302 MAX 0.348171 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45646.9 LDB: =============== DONE WITH MIGRATION ================ 45646.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43609000 308.452 -130.494 88.8539 -130.494 442.055 20.4762 88.8539 20.4762 132.125 GPRESSURE: 43609000 283.845 -131.32 156.649 -213.564 562.116 52.3487 47.6359 -198.709 130.425 PRESSAVG: 43609000 -64.2479 11.6364 32.2263 11.6364 -42.5891 71.244 32.2263 71.244 5.0457 GPRESSAVG: 43609000 -62.9233 10.3321 33.457 12.7655 -40.4293 71.1796 31.3884 71.4267 5.86481 TIMING: 43609000 CPU: 45645, 0.00936874/step Wall: 45645, 0.00936873/step, 16.6321 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43609000 1896.1968 10413.2869 6892.7933 81.1671 -81651.8896 815.5393 0.0000 0.0000 24495.2925 -37057.6136 311.2894 -61552.9061 -36877.6861 310.5274 294.2103 325.4622 349942.9335 -33.9304 -32.4959 PRESSURE: 43609500 -427.443 -119.343 263.944 -119.343 -557.441 78.3422 263.944 78.3422 -275.082 GPRESSURE: 43609500 -299.517 -104.927 290.778 -243.716 -439.419 57.2759 181.327 142.461 -405.541 PRESSAVG: 43609500 -32.1933 -7.09776 46.4563 -7.09776 -2.6745 -7.22492 46.4563 -7.22492 7.74633 GPRESSAVG: 43609500 -30.395 -6.77175 43.7155 -7.2701 -3.23522 -6.98218 47.6997 -8.10189 8.34291 TIMING: 43609500 CPU: 45649.7, 0.00929294/step Wall: 45649.7, 0.00929294/step, 16.4963 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43609500 1907.4572 10427.6097 6830.7588 72.9045 -81367.3368 597.5585 0.0000 0.0000 24392.9487 -37138.0995 309.9888 -61531.0482 -36956.4945 310.3849 -419.9890 -381.4924 349409.5465 -9.0405 -8.4291 PRESSURE: 43610000 68.6467 -167.042 7.26335 -167.042 -106.113 -99.9858 7.26335 -99.9858 46.7419 GPRESSURE: 43610000 60.5537 -339.246 25.8755 54.5331 -40.3857 -88.0582 -48.0541 -197.501 -6.25571 PRESSAVG: 43610000 -25.2229 34.9373 25.7104 34.9373 -13.2955 -41.0644 25.7104 -41.0644 2.0155 GPRESSAVG: 43610000 -26.6618 33.6325 27.0646 35.8566 -12.6343 -41.9552 27.3287 -40.4016 2.30026 TIMING: 43610000 CPU: 45654.3, 0.00934226/step Wall: 45654.3, 0.00934226/step, 16.5825 hours remaining, 3901.652344 MB of memory 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 1936.1294 10510.1285 6957.8863 87.1448 -81259.4261 542.9885 0.0000 0.0000 24322.8235 -36902.3252 309.0976 -61225.1487 -36729.4669 310.6149 3.0919 4.6374 349470.6181 -12.1676 -12.3320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43610000 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: 43610500 -406.729 -6.86399 -68.0456 -6.86399 -569.513 39.6271 -68.0456 39.6271 251.195 GPRESSURE: 43610500 -403.528 112.193 -78.6353 -23.6784 -485.031 60.5456 28.7783 -148.598 181.972 PRESSAVG: 43610500 -14.4842 44.1263 16.6769 44.1263 0.941158 -53.2348 16.6769 -53.2348 16.496 GPRESSAVG: 43610500 -15.8333 42.7352 15.5075 42.7167 0.422756 -53.2131 15.7592 -53.3504 17.0247 TIMING: 43610500 CPU: 45659, 0.0093649/step Wall: 45659, 0.0093649/step, 16.6214 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43610500 1932.6522 10411.9827 6843.7596 91.1282 -81107.6483 557.7892 0.0000 0.0000 24421.2119 -36849.1244 310.3479 -61270.3363 -36677.1671 310.5907 -241.6824 -235.5288 350308.2096 0.9843 0.5380 LDB: ============= START OF LOAD BALANCING ============== 45661.5 LDB: ============== END OF LOAD BALANCING =============== 45661.5 LDB: =============== DONE WITH MIGRATION ================ 45661.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45661.9 LDB: Largest compute 732 load 0.043901 is 13.3% of average load 0.329498 LDB: Average compute 0.011235 is 3.4% of average load 0.329498 LDB: TIME 45661.9 LOAD: AVG 0.329498 MAX 0.349267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45661.9 LOAD: AVG 0.329498 MAX 0.349267 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45661.9 LOAD: AVG 0.329498 MAX 0.347249 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45661.9 LDB: =============== DONE WITH MIGRATION ================ 45661.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43611000 -153.988 16.0833 -8.90487 16.0833 -81.909 -8.91722 -8.90487 -8.91722 -675.87 GPRESSURE: 43611000 -138.857 -43.6677 -91.9287 -38.4255 -23.643 7.19158 -52.5857 0.0053332 -635.473 PRESSAVG: 43611000 -35.6906 -25.4745 42.8955 -25.4745 66.635 -3.29123 42.8955 -3.29123 -0.451972 GPRESSAVG: 43611000 -34.4404 -23.8352 42.0576 -24.8645 67.3646 -2.87556 44.5817 -4.91607 -0.0905939 TIMING: 43611000 CPU: 45663.7, 0.00933811/step Wall: 45663.7, 0.00933811/step, 16.5725 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43611000 1858.3440 10330.3314 6908.1939 88.7633 -81256.7109 534.6055 0.0000 0.0000 24453.8683 -37082.6045 310.7629 -61536.4728 -36907.5988 310.0422 -303.9224 -265.9911 351428.9001 10.1642 10.9445 PRESSURE: 43611500 6.29792 161.371 72.7218 161.371 -448.703 -445.952 72.7218 -445.952 -604.831 GPRESSURE: 43611500 -2.66002 169.429 123.107 51.227 -355.072 -257.926 9.80851 -495.994 -604.483 PRESSAVG: 43611500 -29.0612 -2.66478 -2.73362 -2.66478 48.6068 -21.3355 -2.73362 -21.3355 -4.30605 GPRESSAVG: 43611500 -29.4933 -2.52564 -3.60294 -2.69208 48.9929 -21.3177 -2.13486 -22.3976 -3.31262 TIMING: 43611500 CPU: 45668.4, 0.00939009/step Wall: 45668.4, 0.00939009/step, 16.6635 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43611500 1945.5014 10556.7070 6909.4717 86.3093 -81460.0149 625.3578 0.0000 0.0000 24044.5407 -37292.1269 305.5612 -61336.6676 -37111.1380 310.0230 -349.0788 -320.7384 348867.6723 5.0799 5.3956 PRESSURE: 43612000 -271.297 -74.0565 525.641 -74.0565 -668.875 107.571 525.641 107.571 10.5488 GPRESSURE: 43612000 -215.352 -1.48558 413.687 -134.105 -625.184 69.0608 394.813 44.4928 2.84874 PRESSAVG: 43612000 -56.8507 81.8515 -2.23521 81.8515 41.5763 21.9993 -2.23521 21.9993 -33.1764 GPRESSAVG: 43612000 -55.9805 83.2671 -1.15481 81.4727 40.9044 21.8261 -3.61004 22.8543 -34.589 TIMING: 43612000 CPU: 45673.1, 0.00936288/step Wall: 45673.1, 0.00936288/step, 16.6139 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43612000 1932.3309 10522.5066 6880.1262 97.6274 -81426.1336 555.9910 0.0000 0.0000 24292.7873 -37144.7642 308.7159 -61437.5515 -36963.1440 310.1338 -309.8744 -279.2294 349608.6719 -16.1503 -16.5550 LDB: ============= START OF LOAD BALANCING ============== 45676.5 LDB: ============== END OF LOAD BALANCING =============== 45676.5 LDB: =============== DONE WITH MIGRATION ================ 45676.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45676.8 LDB: Largest compute 3083 load 0.044909 is 13.6% of average load 0.330310 LDB: Average compute 0.011243 is 3.4% of average load 0.330310 LDB: TIME 45676.8 LOAD: AVG 0.33031 MAX 0.360564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45676.8 LOAD: AVG 0.33031 MAX 0.360564 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45676.8 LOAD: AVG 0.33031 MAX 0.348145 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45676.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45676.9 PRESSURE: 43612500 38.7107 -53.1912 339.565 -53.1912 -302.581 260.684 339.565 260.684 -170.92 GPRESSURE: 43612500 -17.8916 210.747 447.14 63.0886 -252.301 30.2195 331.447 287.966 -134.886 PRESSAVG: 43612500 26.4753 -21.9883 34.3621 -21.9883 -50.1008 -13.9748 34.3621 -13.9748 5.45812 GPRESSAVG: 43612500 28.4102 -21.251 33.5966 -22.5245 -50.7573 -14.7247 36.3327 -14.1915 5.91234 TIMING: 43612500 CPU: 45677.7, 0.00932911/step Wall: 45677.7, 0.00932911/step, 16.5527 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43612500 1915.4527 10460.3153 6823.9495 81.9578 -81809.8841 684.4127 0.0000 0.0000 24182.5799 -37661.2160 307.3154 -61843.7959 -37481.2249 309.5776 -144.9300 -135.0263 350158.5245 -6.0558 -5.4783 PRESSURE: 43613000 8.68317 -137.558 100.862 -137.558 -481.54 -272.824 100.862 -272.824 311.967 GPRESSURE: 43613000 51.4886 -121.754 -130.814 -197.515 -489.729 -298.553 4.89552 -245.825 309.794 PRESSAVG: 43613000 -28.9907 -18.4776 29.4215 -18.4776 17.791 9.96238 29.4215 9.96238 1.38169 GPRESSAVG: 43613000 -29.8643 -19.4288 31.4363 -17.8615 20.1922 8.91144 28.8566 11.0622 2.14449 TIMING: 43613000 CPU: 45682.4, 0.00929413/step Wall: 45682.4, 0.00929413/step, 16.4893 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43613000 1922.3294 10486.0172 6881.1077 90.8492 -81814.8106 834.4969 0.0000 0.0000 24337.8036 -37262.2066 309.2880 -61600.0102 -37091.2750 308.8477 -53.6301 -42.8155 349486.5664 -3.2727 -2.5092 PRESSURE: 43613500 -487.313 274.373 -220.625 274.373 -72.0244 -502.984 -220.625 -502.984 -412.216 GPRESSURE: 43613500 -362.553 308.182 139.872 339.562 -130.684 -416.732 -591.277 -372.54 -327.161 PRESSAVG: 43613500 -0.552477 -31.0579 1.15773 -31.0579 -4.48788 -23.5204 1.15773 -23.5204 -10.8204 GPRESSAVG: 43613500 -1.99982 -30.7762 1.09195 -29.558 -4.16019 -21.7963 0.992823 -25.6207 -9.18485 TIMING: 43613500 CPU: 45687, 0.0092894/step Wall: 45687, 0.0092894/step, 16.4796 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43613500 1952.1735 10482.3157 6843.8729 82.7457 -81171.5145 406.5051 0.0000 0.0000 24362.5910 -37041.3106 309.6030 -61403.9017 -36868.4443 310.4861 -323.8510 -273.4662 350036.4636 -5.2869 -5.1150 LDB: ============= START OF LOAD BALANCING ============== 45691.3 LDB: ============== END OF LOAD BALANCING =============== 45691.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45691.3 LDB: ============= START OF LOAD BALANCING ============== 45691.7 LDB: Largest compute 3084 load 0.041662 is 12.7% of average load 0.327033 LDB: Average compute 0.011170 is 3.4% of average load 0.327033 LDB: TIME 45691.7 LOAD: AVG 0.327033 MAX 0.359701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45691.7 LOAD: AVG 0.327033 MAX 0.359701 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45691.7 LOAD: AVG 0.327033 MAX 0.344244 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45691.7 LDB: =============== DONE WITH MIGRATION ================ 45691.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43614000 -91.0587 -353.769 115.277 -353.769 309.412 429.137 115.277 429.137 309.074 GPRESSURE: 43614000 -195.318 -359.947 -8.69962 -124.574 439.145 311.769 272.375 242.952 280.828 PRESSAVG: 43614000 -20.9949 20.6957 31.686 20.6957 18.7766 21.6109 31.686 21.6109 28.558 GPRESSAVG: 43614000 -19.8741 22.2622 30.2647 21.2327 16.5677 19.5635 32.2541 20.197 28.6511 TIMING: 43614000 CPU: 45691.7, 0.00934135/step Wall: 45691.7, 0.00934135/step, 16.5705 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43614000 1892.3938 10568.1809 6860.1321 105.4939 -81309.7311 565.4586 0.0000 0.0000 24414.1989 -36903.8730 310.2588 -61318.0718 -36738.8010 310.6440 175.8090 174.8851 350096.2274 8.7799 8.4482 PRESSURE: 43614500 -18.214 -139.674 -9.95899 -139.674 190.075 -256.294 -9.95899 -256.294 -522.564 GPRESSURE: 43614500 11.9901 -289.307 -47.808 123.838 232.464 -151.845 128.52 -257.065 -502.556 PRESSAVG: 43614500 -61.9965 -6.8203 10.3835 -6.8203 33.8142 23.6374 10.3835 23.6374 -0.253798 GPRESSAVG: 43614500 -60.7381 -7.59422 6.90635 -5.0161 33.8828 24.7832 9.49674 21.0599 -2.41223 TIMING: 43614500 CPU: 45696.3, 0.00926892/step Wall: 45696.3, 0.00926892/step, 16.4407 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43614500 1843.4031 10438.6786 6864.2786 97.7238 -81006.1219 469.2990 0.0000 0.0000 24421.2415 -36871.4974 310.3483 -61292.7389 -36700.6369 310.4407 -116.9008 -86.0338 350482.8898 -9.4787 -9.7559 PRESSURE: 43615000 142.423 246.962 59.2453 246.962 357.881 294.517 59.2453 294.517 293.986 GPRESSURE: 43615000 90.9785 212.915 20.1641 46.2302 371.711 152.79 34.9449 214.849 388.767 PRESSAVG: 43615000 9.02536 -5.38233 32.2604 -5.38233 9.60365 16.2348 32.2604 16.2348 26.9457 GPRESSAVG: 43615000 7.66267 -3.88901 30.8834 -5.30847 10.548 14.2766 31.293 15.7192 26.5217 TIMING: 43615000 CPU: 45701, 0.00930488/step Wall: 45701, 0.00930488/step, 16.5032 hours remaining, 3901.652344 MB of memory 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 1916.6928 10426.8752 6895.4508 98.1804 -81466.8219 680.9222 0.0000 0.0000 24307.6570 -37141.0436 308.9049 -61448.7006 -36968.8614 310.7372 264.7635 283.8189 348617.4326 15.1916 14.9108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43615000 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 LDB: ============= START OF LOAD BALANCING ============== 45706.3 LDB: ============== END OF LOAD BALANCING =============== 45706.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45706.3 LDB: ============= START OF LOAD BALANCING ============== 45706.7 LDB: Largest compute 3084 load 0.043406 is 13.1% of average load 0.330453 LDB: Average compute 0.011260 is 3.4% of average load 0.330453 LDB: TIME 45706.7 LOAD: AVG 0.330453 MAX 0.374181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45706.7 LOAD: AVG 0.330453 MAX 0.374181 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45706.7 LOAD: AVG 0.330453 MAX 0.348325 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45706.7 LDB: =============== DONE WITH MIGRATION ================ 45706.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43615500 -27.242 -303.888 -247.376 -303.888 9.11758 123.918 -247.376 123.918 168.507 GPRESSURE: 43615500 -25.0142 -253.832 -306.329 -450.103 1.98597 87.3159 -221.995 173.718 256.492 PRESSAVG: 43615500 -35.4096 -27.9915 48.3858 -27.9915 34.8278 -14.0945 48.3858 -14.0945 -13.8755 GPRESSAVG: 43615500 -35.6629 -28.8466 47.2307 -28.8131 33.7586 -15.5066 45.8979 -15.22 -13.7584 TIMING: 43615500 CPU: 45705.7, 0.00944425/step Wall: 45705.7, 0.00944425/step, 16.7491 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43615500 1883.9843 10431.3732 6940.9228 74.0064 -81642.0567 639.5209 0.0000 0.0000 24240.9660 -37431.2832 308.0573 -61672.2491 -37250.7594 309.2091 50.1277 77.8212 349557.5670 -4.8191 -5.2209 PRESSURE: 43616000 355.586 301.984 -347.658 301.984 -368.564 237.928 -347.658 237.928 421.536 GPRESSURE: 43616000 415.65 384.667 -142.028 102.498 -404.234 196.619 -340.357 234.434 445.712 PRESSAVG: 43616000 69.239 60.8201 -54.1637 60.8201 -11.8074 -8.76596 -54.1637 -8.76596 -24.8881 GPRESSAVG: 43616000 69.7783 61.559 -52.996 61.317 -11.8974 -9.46849 -51.9461 -7.54323 -25.0188 TIMING: 43616000 CPU: 45710.3, 0.00930053/step Wall: 45710.3, 0.00930054/step, 16.4929 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43616000 1903.7171 10329.0866 6849.0228 80.1956 -81439.1672 784.9710 0.0000 0.0000 24377.2509 -37114.9232 309.7893 -61492.1741 -36934.5583 308.9977 136.1862 152.3760 349869.5980 10.8479 10.9540 PRESSURE: 43616500 -258.721 172.264 -86.0416 172.264 -602.968 194.657 -86.0416 194.657 -199.652 GPRESSURE: 43616500 -313.389 203.558 -32.6748 282.781 -551.751 234.782 109.78 215.839 -192.598 PRESSAVG: 43616500 25.93 54.9768 -6.81385 54.9768 -8.77511 19.2921 -6.81385 19.2921 22.1711 GPRESSAVG: 43616500 27.0299 52.5342 -7.22782 54.9617 -10.7107 20.1111 -6.31032 20.2682 21.5749 TIMING: 43616500 CPU: 45715, 0.00929052/step Wall: 45715, 0.00929052/step, 16.4739 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43616500 1957.2553 10380.4450 6861.8848 114.9501 -81385.9244 646.3110 0.0000 0.0000 24367.1728 -37057.9055 309.6612 -61425.0783 -36883.8113 309.2938 -353.7803 -352.5796 351404.4174 13.1087 12.6314 LDB: ============= START OF LOAD BALANCING ============== 45721.2 LDB: ============== END OF LOAD BALANCING =============== 45721.2 LDB: =============== DONE WITH MIGRATION ================ 45721.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45721.6 LDB: Largest compute 3084 load 0.041784 is 12.7% of average load 0.328037 LDB: Average compute 0.011209 is 3.4% of average load 0.328037 LDB: TIME 45721.6 LOAD: AVG 0.328037 MAX 0.350469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45721.6 LOAD: AVG 0.328037 MAX 0.350469 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45721.6 LOAD: AVG 0.328037 MAX 0.345791 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45721.6 LDB: =============== DONE WITH MIGRATION ================ 45721.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43617000 401.636 457.986 -103.877 457.986 65.9793 -277.588 -103.877 -277.588 126.184 GPRESSURE: 43617000 315.649 238.31 -147.703 341.96 256.379 -411.354 -76.7612 -99.9296 130.43 PRESSAVG: 43617000 76.36 64.302 -14.4656 64.302 -68.3972 -38.0454 -14.4656 -38.0454 20.5772 GPRESSAVG: 43617000 75.0098 66.1154 -13.9631 62.9695 -66.9415 -37.9789 -13.4274 -38.1214 20.1038 TIMING: 43617000 CPU: 45719.7, 0.00935225/step Wall: 45719.7, 0.00935225/step, 16.5821 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43617000 1904.3112 10416.6748 6846.2997 81.5485 -81788.9712 906.7193 0.0000 0.0000 24371.6947 -37261.7230 309.7187 -61633.4177 -37088.4427 308.7636 197.9328 234.1528 350331.8334 9.5133 9.3907 PRESSURE: 43617500 42.1305 39.4191 -145.352 39.4191 136.596 -168.991 -145.352 -168.991 256.422 GPRESSURE: 43617500 31.6537 59.9333 -37.7156 -13.5455 212.243 -197.462 -179.358 -6.48196 222.782 PRESSAVG: 43617500 -8.843 18.0527 55.785 18.0527 -20.9227 24.807 55.785 24.807 -41.2877 GPRESSAVG: 43617500 -8.53771 18.6413 56.3769 17.2148 -19.6281 27.2666 57.195 25.2521 -41.4999 TIMING: 43617500 CPU: 45724.3, 0.009245/step Wall: 45724.3, 0.009245/step, 16.3906 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43617500 1893.9797 10397.5930 6839.1478 91.8552 -81644.6435 917.5825 0.0000 0.0000 24268.4572 -37236.0279 308.4067 -61504.4852 -37064.7657 308.6611 145.0497 155.5596 350228.2804 -23.6845 -23.2219 PRESSURE: 43618000 133.16 -114.519 103.166 -114.519 11.6669 325.527 103.166 325.527 288.96 GPRESSURE: 43618000 358.622 -39.5525 92.4545 -12.2992 -163.23 354.565 -49.3147 311.007 311.741 PRESSAVG: 43618000 -5.82476 68.3094 -28.4792 68.3094 -43.7773 29.3655 -28.4792 29.3655 33.4057 GPRESSAVG: 43618000 -5.32625 69.3525 -32.3199 68.0341 -42.6686 27.7942 -28.8756 30.2623 35.6348 TIMING: 43618000 CPU: 45728.9, 0.00930522/step Wall: 45728.9, 0.00930522/step, 16.4961 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43618000 1957.4964 10499.4479 6847.6200 91.9133 -81464.7360 723.4603 0.0000 0.0000 24130.1270 -37214.6711 306.6488 -61344.7981 -37033.7516 309.9184 144.5958 169.0443 349929.3618 -5.3988 -4.1200 PRESSURE: 43618500 -341.536 13.9542 83.6329 13.9542 -381.673 81.3131 83.6329 81.3131 -72.5781 GPRESSURE: 43618500 -292.762 -44.8292 26.2835 104.7 -485.467 165.864 2.57006 28.7862 28.9405 PRESSAVG: 43618500 0.391941 15.4492 -2.9971 15.4492 -34.9736 21.9112 -2.9971 21.9112 -5.39798 GPRESSAVG: 43618500 -0.879834 14.591 -3.31429 20.1601 -34.6076 22.6722 -4.93293 22.5032 -5.9443 TIMING: 43618500 CPU: 45733.6, 0.00931958/step Wall: 45733.6, 0.00931958/step, 16.5203 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43618500 1912.2001 10419.8928 6907.1839 88.2473 -81266.2595 365.6052 0.0000 0.0000 24404.1544 -37168.9757 310.1312 -61573.1300 -36987.4538 310.2905 -265.2622 -249.7631 349548.5947 -13.3265 -13.8106 LDB: ============= START OF LOAD BALANCING ============== 45736.1 LDB: ============== END OF LOAD BALANCING =============== 45736.1 LDB: =============== DONE WITH MIGRATION ================ 45736.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45736.4 LDB: Largest compute 798 load 0.040929 is 12.4% of average load 0.329668 LDB: Average compute 0.011242 is 3.4% of average load 0.329668 LDB: TIME 45736.4 LOAD: AVG 0.329668 MAX 0.35132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45736.4 LOAD: AVG 0.329668 MAX 0.35132 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45736.4 LOAD: AVG 0.329668 MAX 0.347208 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45736.5 LDB: =============== DONE WITH MIGRATION ================ 45736.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43619000 364.79 -100.46 29.3838 -100.46 272.381 -152.687 29.3838 -152.687 262.605 GPRESSURE: 43619000 382.323 -91.686 -97.0382 -92.2908 383.199 -310.71 127.616 -152.377 171.652 PRESSAVG: 43619000 22.5802 -38.7742 78.9021 -38.7742 1.37892 -40.0903 78.9021 -40.0903 -15.0028 GPRESSAVG: 43619000 20.122 -40.4822 77.3028 -39.8596 1.73322 -41.9589 78.7221 -41.1864 -16.1435 TIMING: 43619000 CPU: 45738.3, 0.00929911/step Wall: 45738.3, 0.00929911/step, 16.4827 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43619000 1870.7762 10441.8034 6820.8115 83.2152 -81638.7749 810.1782 0.0000 0.0000 24518.0821 -37093.9083 311.5790 -61611.9904 -36916.7703 310.1998 299.9253 312.3912 350168.6866 2.9854 1.9039 PRESSURE: 43619500 -542.571 -272.399 -185.449 -272.399 -511.855 179.454 -185.449 179.454 -121.142 GPRESSURE: 43619500 -585.037 -268.459 160.73 -323.861 -427.662 368.524 -261.423 47.2045 -71.431 PRESSAVG: 43619500 -56.9868 12.2407 43.6571 12.2407 8.80126 14.2183 43.6571 14.2183 -50.1945 GPRESSAVG: 43619500 -57.1388 10.5505 46.3129 10.6229 9.44072 14.8809 42.2549 11.8356 -51.3694 TIMING: 43619500 CPU: 45742.9, 0.0092858/step Wall: 45742.9, 0.0092858/step, 16.4578 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43619500 1901.3205 10363.7675 6863.8683 94.8760 -81253.3087 625.1529 0.0000 0.0000 24391.5606 -37012.7629 309.9711 -61404.3235 -36833.0040 309.9068 -391.8561 -361.3766 351180.6666 -32.7934 -33.0225 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 170.854 27.2453 482.462 27.2453 -92.8141 -80.7066 482.462 -80.7066 231.978 GPRESSURE: 43620000 137.622 62.1258 401.079 172.942 -53.9728 -177.294 269.235 17.8855 295.114 PRESSAVG: 43620000 32.2207 16.5208 82.7105 16.5208 -27.8531 35.9385 82.7105 35.9385 -14.4508 GPRESSAVG: 43620000 33.7891 18.4367 81.6055 14.6248 -29.8941 37.4349 86.0884 34.5082 -14.2271 TIMING: 43620000 CPU: 45747.5, 0.00928967/step Wall: 45747.5, 0.00928967/step, 16.4634 hours remaining, 3901.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43620000 1872.2323 10464.5812 6867.3933 79.5495 -81603.0130 779.1536 0.0000 0.0000 24523.6014 -37016.5018 311.6491 -61540.1032 -36842.8619 309.8657 103.3394 126.2545 350207.5170 -3.3611 -3.4440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43620000 LDB: ============= START OF LOAD BALANCING ============== 45750.9 LDB: ============== END OF LOAD BALANCING =============== 45750.9 LDB: =============== DONE WITH MIGRATION ================ 45750.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45751.3 LDB: Largest compute 454 load 0.040337 is 12.2% of average load 0.329503 LDB: Average compute 0.011237 is 3.4% of average load 0.329503 LDB: TIME 45751.3 LOAD: AVG 0.329503 MAX 0.353883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45751.3 LOAD: AVG 0.329503 MAX 0.353883 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45751.3 LOAD: AVG 0.329503 MAX 0.347079 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45751.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45751.3 PRESSURE: 43620500 165.284 30.3219 102.455 30.3219 274.059 240.968 102.455 240.968 -99.2913 GPRESSURE: 43620500 237.566 -169.915 34.4512 -67.4741 255.376 389.944 78.0837 213.447 -143.121 PRESSAVG: 43620500 4.12431 12.974 103.237 12.974 -42.6916 -46.0217 103.237 -46.0217 -7.31884 GPRESSAVG: 43620500 3.7048 13.7143 103.441 11.5454 -42.195 -45.465 101.965 -45.3541 -7.9326 TIMING: 43620500 CPU: 45752.2, 0.00929583/step Wall: 45752.2, 0.00929582/step, 16.473 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43620500 1859.8274 10558.9668 6852.0068 82.1732 -81567.8780 704.8053 0.0000 0.0000 24441.8961 -37068.2025 310.6108 -61510.0986 -36886.4891 309.5209 113.3507 116.6072 350570.4926 -15.2954 -15.4743 PRESSURE: 43621000 -69.3687 288.356 235.604 288.356 -90.8587 -236.888 235.604 -236.888 -114.599 GPRESSURE: 43621000 -127.736 297.003 132.321 205.731 4.49522 -179.768 264.613 -164.527 -159.286 PRESSAVG: 43621000 -135.448 -71.6559 38.238 -71.6559 103.157 -38.9595 38.238 -38.9595 29.8625 GPRESSAVG: 43621000 -135.508 -69.2727 37.3875 -68.9798 102.252 -38.7666 38.8348 -40.3595 32.0476 TIMING: 43621000 CPU: 45756.8, 0.00924668/step Wall: 45756.8, 0.00924669/step, 16.3846 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43621000 1948.3440 10530.9082 6880.2082 86.8449 -81405.3033 678.0117 0.0000 0.0000 24421.4740 -36859.5123 310.3513 -61280.9863 -36681.6652 310.3773 -91.6087 -94.1756 351866.4810 -0.8097 -0.4027 PRESSURE: 43621500 -108.429 -262.499 -219.129 -262.499 -360.534 -7.38182 -219.129 -7.38182 -554.704 GPRESSURE: 43621500 -36.7551 -266.136 -183.84 -276.102 -340.511 34.0468 -79.6528 -142.214 -551.773 PRESSAVG: 43621500 -53.9143 7.03054 55.9039 7.03054 22.5811 -12.7576 55.9039 -12.7576 11.5048 GPRESSAVG: 43621500 -55.5034 6.25702 56.7401 8.3189 23.0634 -13.1399 56.4007 -11.8759 10.7631 TIMING: 43621500 CPU: 45761.5, 0.00928312/step Wall: 45761.5, 0.00928312/step, 16.4479 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43621500 1863.6342 10541.7173 6874.2027 84.0109 -81243.0143 549.1495 0.0000 0.0000 24638.0513 -36692.2484 313.1036 -61330.2997 -36518.7571 310.8147 -341.2225 -309.6796 350496.0696 -6.6094 -7.2256 LDB: ============= START OF LOAD BALANCING ============== 45765.8 LDB: ============== END OF LOAD BALANCING =============== 45765.8 LDB: =============== DONE WITH MIGRATION ================ 45765.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45766.2 LDB: Largest compute 3083 load 0.043701 is 13.3% of average load 0.327407 LDB: Average compute 0.011185 is 3.4% of average load 0.327407 LDB: TIME 45766.2 LOAD: AVG 0.327407 MAX 0.355272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45766.2 LOAD: AVG 0.327407 MAX 0.355272 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45766.2 LOAD: AVG 0.327407 MAX 0.344928 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45766.2 LDB: =============== DONE WITH MIGRATION ================ 45766.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43622000 154.032 -76.7594 106.045 -76.7594 37.3491 -37.4481 106.045 -37.4481 17.9307 GPRESSURE: 43622000 34.8547 5.73233 60.8121 -150.698 160.312 -6.2716 59.7642 6.21177 30.5604 PRESSAVG: 43622000 -27.1777 -14.7594 7.89854 -14.7594 17.0095 14.5081 7.89854 14.5081 0.768705 GPRESSAVG: 43622000 -26.9263 -12.9037 6.99153 -18.2221 16.7333 13.4724 8.33844 12.4756 0.207318 TIMING: 43622000 CPU: 45766.1, 0.00932514/step Wall: 45766.1, 0.00932514/step, 16.521 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43622000 1872.5658 10376.2654 6894.2808 81.3711 -81308.1016 769.2316 0.0000 0.0000 24605.8578 -36708.5291 312.6944 -61314.3869 -36522.3882 311.3840 69.7705 75.2425 350515.2036 -3.1332 -3.3286 PRESSURE: 43622500 -37.1763 -315.785 -7.19201 -315.785 13.4788 70.57 -7.19201 70.57 267.323 GPRESSURE: 43622500 40.961 -401.059 69.055 -296.849 82.7252 -31.8797 230.442 21.3833 276.263 PRESSAVG: 43622500 -19.0498 -0.419937 58.9053 -0.419937 -14.8186 -6.37155 58.9053 -6.37155 -12.2492 GPRESSAVG: 43622500 -18.591 -2.02298 56.4649 2.18307 -12.8801 -5.49078 59.1664 -6.65966 -10.4599 TIMING: 43622500 CPU: 45770.8, 0.00927415/step Wall: 45770.8, 0.00927415/step, 16.4294 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43622500 1889.7974 10458.3799 6850.6813 99.1307 -81351.0035 692.4556 0.0000 0.0000 24534.8963 -36825.6623 311.7927 -61360.5586 -36645.0797 311.4223 81.2086 133.3163 350456.0856 -15.3725 -13.9770 PRESSURE: 43623000 -543.618 -276.413 -132.413 -276.413 295.105 55.5184 -132.413 55.5184 -550.695 GPRESSURE: 43623000 -435.519 -147.221 4.13402 -151.103 268.476 171.992 -16.3784 20.5994 -566.293 PRESSAVG: 43623000 -10.4358 16.4714 34.8415 16.4714 12.3471 -1.3403 34.8415 -1.3403 -27.0913 GPRESSAVG: 43623000 -12.4629 16.0366 34.2923 16.0462 12.8778 -1.88314 36.3052 -1.00018 -27.0154 TIMING: 43623000 CPU: 45775.4, 0.00933883/step Wall: 45775.4, 0.00933883/step, 16.5427 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43623000 1949.1769 10480.3761 6826.9928 91.1090 -81223.7043 470.6099 0.0000 0.0000 24494.8087 -36910.6308 311.2832 -61405.4396 -36740.5816 311.2601 -266.4030 -244.4453 349139.7828 -8.3933 -8.8669 LDB: ============= START OF LOAD BALANCING ============== 45780.7 LDB: ============== END OF LOAD BALANCING =============== 45780.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45780.7 LDB: ============= START OF LOAD BALANCING ============== 45781.1 LDB: Largest compute 732 load 0.042038 is 12.7% of average load 0.330476 LDB: Average compute 0.011251 is 3.4% of average load 0.330476 LDB: TIME 45781.1 LOAD: AVG 0.330476 MAX 0.359064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45781.1 LOAD: AVG 0.330476 MAX 0.359064 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45781.1 LOAD: AVG 0.330476 MAX 0.348366 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45781.1 LDB: =============== DONE WITH MIGRATION ================ 45781.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43623500 238.248 260.018 -114.448 260.018 -654.728 -65.3193 -114.448 -65.3193 24.6219 GPRESSURE: 43623500 226.645 164.878 -154.284 204.861 -554.761 -101.73 -267.363 6.19368 17.4184 PRESSAVG: 43623500 -12.5446 -29.4239 -54.8368 -29.4239 7.32345 1.1598 -54.8368 1.1598 25.4339 GPRESSAVG: 43623500 -11.4139 -28.2733 -55.1251 -28.6393 7.8955 3.79568 -54.2973 0.591512 26.5641 TIMING: 43623500 CPU: 45780.1, 0.00937398/step Wall: 45780.1, 0.00937398/step, 16.6037 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43623500 1988.8657 10450.5692 6869.4451 100.2423 -81369.1655 729.0484 0.0000 0.0000 24554.7696 -36676.2253 312.0452 -61230.9948 -36501.8338 311.8808 -130.6194 -103.5661 349475.4880 6.7376 7.6819 PRESSURE: 43624000 -773.22 -468.023 -164.595 -468.023 -713.176 -148.71 -164.595 -148.71 -482.149 GPRESSURE: 43624000 -715.764 -577.568 -147.983 -511.073 -676.317 -175.205 -349.69 -120.917 -488.437 PRESSAVG: 43624000 23.7788 -35.1561 23.3618 -35.1561 -36.9095 -66.2517 23.3618 -66.2517 -0.481113 GPRESSAVG: 43624000 24.3984 -35.931 25.0009 -36.3936 -36.8067 -66.1283 24.553 -65.9225 -0.611793 TIMING: 43624000 CPU: 45784.7, 0.00926239/step Wall: 45784.7, 0.00926239/step, 16.4047 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43624000 1911.5026 10499.8569 6807.6237 91.5994 -81036.6911 470.6806 0.0000 0.0000 24565.5669 -36689.8611 312.1824 -61255.4280 -36507.3688 312.6764 -656.1817 -626.8391 350793.4558 -4.5373 -4.3400 PRESSURE: 43624500 84.7704 208.131 265.714 208.131 -433.517 -173.963 265.714 -173.963 -28.0813 GPRESSURE: 43624500 93.6271 203.213 389.058 220.759 -393.433 -139.211 75.135 -399.391 -6.22771 PRESSAVG: 43624500 46.8317 -42.58 -35.7909 -42.58 -44.8636 -46.3763 -35.7909 -46.3763 13.3027 GPRESSAVG: 43624500 46.1142 -41.7066 -38.7004 -42.9206 -44.629 -46.4874 -34.1376 -46.054 15.6544 TIMING: 43624500 CPU: 45789.4, 0.0092941/step Wall: 45789.4, 0.0092941/step, 16.4596 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43624500 1943.8594 10418.4904 6841.8462 88.8426 -81075.6980 584.5686 0.0000 0.0000 24299.2945 -36898.7962 308.7986 -61198.0907 -36720.4215 311.0810 -125.6092 -102.0113 349799.3313 5.0903 5.7132 LDB: ============= START OF LOAD BALANCING ============== 45795.6 LDB: ============== END OF LOAD BALANCING =============== 45795.6 LDB: =============== DONE WITH MIGRATION ================ 45795.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45795.9 LDB: Largest compute 732 load 0.042134 is 12.8% of average load 0.330151 LDB: Average compute 0.011248 is 3.4% of average load 0.330151 LDB: TIME 45795.9 LOAD: AVG 0.330151 MAX 0.362309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45795.9 LOAD: AVG 0.330151 MAX 0.362309 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45796 LOAD: AVG 0.330151 MAX 0.347963 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45796 LDB: =============== DONE WITH MIGRATION ================ 45796 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43625000 WRITING COORDINATES TO RESTART FILE AT STEP 43625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43625000 552.969 50.3094 421.871 50.3094 1.18892 -390.899 421.871 -390.899 -127.124 GPRESSURE: 43625000 438.68 -116.584 309.871 39.3499 111.965 -446.593 303.108 -245.841 -78.9483 PRESSAVG: 43625000 -18.701 13.5847 20.4537 13.5847 -36.0274 -14.8844 20.4537 -14.8844 20.2539 GPRESSAVG: 43625000 -18.3312 13.2772 20.3776 11.4672 -34.5645 -15.2653 18.1992 -13.7796 20.6925 TIMING: 43625000 CPU: 45794.1, 0.00942555/step Wall: 45794.1, 0.00942555/step, 16.6911 hours remaining, 3901.652344 MB of memory 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 1942.1566 10523.7848 6812.8348 86.9394 -81434.6312 609.2077 0.0000 0.0000 24494.3196 -36965.3882 311.2770 -61459.7079 -36781.0812 311.8009 142.3447 157.2323 349826.3781 -11.4915 -10.7344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43625000 PRESSURE: 43625500 314.386 -125.102 -159.786 -125.102 -237.53 -75.1324 -159.786 -75.1324 -507.235 GPRESSURE: 43625500 290.053 -118.789 -24.4684 116.973 -143.338 -34.3386 -11.8391 -324.862 -467.799 PRESSAVG: 43625500 74.301 13.385 68.2089 13.385 -54.1988 -38.2828 68.2089 -38.2828 18.4441 GPRESSAVG: 43625500 74.8722 14.7428 66.2773 11.4131 -53.9295 -36.2696 69.7104 -37.4865 17.8214 TIMING: 43625500 CPU: 45798.7, 0.00926707/step Wall: 45798.7, 0.00926707/step, 16.4092 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43625500 1871.5832 10508.0868 6893.6892 91.5359 -81545.6904 803.9844 0.0000 0.0000 24342.8832 -37033.9277 309.3525 -61376.8109 -36853.4047 310.8565 -143.4599 -107.0278 351542.1780 12.8488 12.9214 PRESSURE: 43626000 -97.7482 -15.104 -533.454 -15.104 11.9699 -258.612 -533.454 -258.612 305.153 GPRESSURE: 43626000 46.837 34.6657 -610.677 58.7097 -11.8624 -166.39 -403.497 -175.071 337.894 PRESSAVG: 43626000 95.3675 17.5403 -31.9193 17.5403 -36.818 28.8394 -31.9193 28.8394 12.0757 GPRESSAVG: 43626000 94.1528 16.9412 -31.3174 18.4069 -36.5346 27.4232 -32.7101 30.4995 12.0603 TIMING: 43626000 CPU: 45803.4, 0.00925502/step Wall: 45803.4, 0.00925502/step, 16.3865 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43626000 1853.7897 10384.0005 6863.3320 101.5106 -81252.2388 594.7695 0.0000 0.0000 24386.8962 -37067.9403 309.9119 -61454.8365 -36881.6021 310.1739 73.1249 124.2897 350533.3759 23.5418 23.2262 PRESSURE: 43626500 -191.502 57.3765 -388.937 57.3765 -175.786 -332.202 -388.937 -332.202 -44.9209 GPRESSURE: 43626500 -263.942 200.457 -252.83 9.83081 -148.847 -247.835 -412.38 -110.222 -9.45106 PRESSAVG: 43626500 19.8366 -11.4991 -81.6102 -11.4991 -35.5098 3.68918 -81.6102 3.68918 0.928619 GPRESSAVG: 43626500 19.1794 -12.4307 -81.551 -10.7807 -33.7943 2.85152 -80.787 3.5587 -0.112568 TIMING: 43626500 CPU: 45808, 0.0093312/step Wall: 45808, 0.0093312/step, 16.5201 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43626500 1887.2433 10511.8713 6812.9995 100.2944 -81588.0190 641.5865 0.0000 0.0000 24381.5883 -37252.4357 309.8444 -61634.0241 -37068.3375 310.6548 -137.4029 -140.7468 348952.0121 -4.9149 -4.9092 LDB: ============= START OF LOAD BALANCING ============== 45810.5 LDB: ============== END OF LOAD BALANCING =============== 45810.5 LDB: =============== DONE WITH MIGRATION ================ 45810.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45810.9 LDB: Largest compute 3083 load 0.042525 is 12.9% of average load 0.329988 LDB: Average compute 0.011241 is 3.4% of average load 0.329988 LDB: TIME 45810.9 LOAD: AVG 0.329988 MAX 0.353078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45810.9 LOAD: AVG 0.329988 MAX 0.353078 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45810.9 LOAD: AVG 0.329988 MAX 0.34739 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45810.9 LDB: =============== DONE WITH MIGRATION ================ 45810.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43627000 -702.03 28.0651 -61.2567 28.0651 -125.543 -458.262 -61.2567 -458.262 -448.382 GPRESSURE: 43627000 -635.652 50.6879 1.06832 -14.9565 -121.264 -571.951 -132.273 -393.088 -507.316 PRESSAVG: 43627000 -6.36233 6.09718 6.97568 6.09718 2.31185 17.2968 6.97568 17.2968 -9.40338 GPRESSAVG: 43627000 -4.78596 5.89369 8.22989 5.65132 4.34691 18.1055 6.75996 18.84 -10.3239 TIMING: 43627000 CPU: 45812.7, 0.00934489/step Wall: 45812.7, 0.00934489/step, 16.543 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43627000 1955.2934 10492.1897 6857.8893 88.5050 -81288.5389 641.2393 0.0000 0.0000 24535.7969 -36717.6254 311.8041 -61253.4223 -36526.1417 311.4435 -425.3183 -421.4109 351262.3306 -4.4846 -3.5876 PRESSURE: 43627500 67.3978 32.2001 -358.991 32.2001 -350.237 -11.954 -358.991 -11.954 -134.868 GPRESSURE: 43627500 20.2586 202.969 -269.347 -82.1786 -251.592 -23.0953 -390.37 47.379 -72.0606 PRESSAVG: 43627500 2.48024 10.4311 10.2714 10.4311 -45.2005 16.7579 10.2714 16.7579 -4.77411 GPRESSAVG: 43627500 1.73659 9.99124 10.2571 10.71 -44.6974 15.6685 11.3364 14.75 -3.94761 TIMING: 43627500 CPU: 45817.4, 0.00929792/step Wall: 45817.4, 0.00929792/step, 16.4586 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43627500 1956.0967 10508.3627 6783.8414 90.5718 -81474.4104 582.0515 0.0000 0.0000 24537.3195 -37016.1668 311.8234 -61553.4863 -36834.6114 311.5942 -139.2356 -101.1314 350870.9952 -15.8314 -15.6361 PRESSURE: 43628000 19.897 -41.715 61.0485 -41.715 -343.546 -243.5 61.0485 -243.5 -796.979 GPRESSURE: 43628000 200.281 73.6654 104.814 -57.741 -379.72 -79.2809 199.729 -42.8471 -883.535 PRESSAVG: 43628000 69.4344 -44.0945 -34.0686 -44.0945 -43.8424 46.903 -34.0686 46.903 11.5952 GPRESSAVG: 43628000 71.2864 -42.9358 -36.4187 -43.9438 -44.1732 47.4006 -33.9134 48.3357 12.2657 TIMING: 43628000 CPU: 45822, 0.00930765/step Wall: 45822, 0.00930765/step, 16.4745 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43628000 1914.0665 10543.0084 6916.4275 95.5478 -81373.3737 510.2571 0.0000 0.0000 24213.2320 -37180.8345 307.7049 -61394.0665 -37007.1433 310.1638 -373.5425 -354.3246 348703.1708 12.3957 13.1263 LDB: ============= START OF LOAD BALANCING ============== 45825.4 LDB: ============== END OF LOAD BALANCING =============== 45825.4 LDB: =============== DONE WITH MIGRATION ================ 45825.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45825.8 LDB: Largest compute 1040 load 0.041009 is 12.4% of average load 0.330608 LDB: Average compute 0.011252 is 3.4% of average load 0.330608 LDB: TIME 45825.8 LOAD: AVG 0.330608 MAX 0.352449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45825.8 LOAD: AVG 0.330608 MAX 0.352449 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45825.8 LOAD: AVG 0.330608 MAX 0.348325 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45825.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45825.8 PRESSURE: 43628500 -499.246 159.942 216.477 159.942 -547.88 70.7364 216.477 70.7364 -369.958 GPRESSURE: 43628500 -416.174 -133.815 123.408 306.988 -537.896 335.095 327.908 -40.3306 -364.016 PRESSAVG: 43628500 97.9908 -24.1637 8.82213 -24.1637 -27.1959 -5.93147 8.82213 -5.93147 -1.14558 GPRESSAVG: 43628500 97.6519 -25.8059 8.40478 -23.8358 -26.8621 -3.76909 9.17638 -7.75351 -0.90654 TIMING: 43628500 CPU: 45826.7, 0.00936729/step Wall: 45826.7, 0.00936729/step, 16.5788 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43628500 1917.5016 10478.1837 6849.5403 107.2897 -81142.5788 367.7009 0.0000 0.0000 24299.7910 -37122.5717 308.8049 -61422.3627 -36948.7163 310.2953 -472.3612 -439.3620 349473.5702 23.2164 23.2944 PRESSURE: 43629000 -789.673 47.3707 34.4938 47.3707 -183.3 -217.917 34.4938 -217.917 -156.94 GPRESSURE: 43629000 -688.764 -96.7192 25.7727 84.7075 -313.431 -122.594 54.6678 -13.7073 -73.9145 PRESSAVG: 43629000 32.8917 -23.4626 -22.1159 -23.4626 8.61509 78.7698 -22.1159 78.7698 -5.56862 GPRESSAVG: 43629000 31.3902 -22.0668 -20.0642 -23.688 7.5788 75.8403 -21.9803 80.765 -5.42815 TIMING: 43629000 CPU: 45831.3, 0.00927325/step Wall: 45831.3, 0.00927326/step, 16.4111 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43629000 1901.7080 10542.9407 6822.3474 103.2223 -81256.4419 320.6492 0.0000 0.0000 24576.2095 -36989.3649 312.3177 -61565.5744 -36806.8623 310.2372 -376.6377 -358.7031 349590.2427 11.9794 11.1803 PRESSURE: 43629500 363.765 157.338 29.2629 157.338 155.351 59.9413 29.2629 59.9413 147.485 GPRESSURE: 43629500 240.524 168.005 168.511 126.396 306.862 -118.143 33.6009 -12.8902 199.611 PRESSAVG: 43629500 -2.60589 16.339 -16.2195 16.339 28.1597 -32.157 -16.2195 -32.157 16.4453 GPRESSAVG: 43629500 -1.17116 15.7274 -14.7729 15.487 25.6302 -32.6233 -17.5525 -31.2881 17.6758 TIMING: 43629500 CPU: 45836, 0.00935467/step Wall: 45836, 0.00935467/step, 16.5539 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43629500 1907.5921 10517.9531 6892.3851 118.7353 -81640.9452 614.7835 0.0000 0.0000 24362.3977 -37227.0983 309.6005 -61589.4961 -37052.6391 309.8379 222.2005 248.9990 348425.9959 13.9997 14.0449 LDB: ============= START OF LOAD BALANCING ============== 45840.3 LDB: ============== END OF LOAD BALANCING =============== 45840.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45840.3 LDB: ============= START OF LOAD BALANCING ============== 45840.7 LDB: Largest compute 732 load 0.041235 is 12.5% of average load 0.330440 LDB: Average compute 0.011222 is 3.4% of average load 0.330440 LDB: TIME 45840.7 LOAD: AVG 0.33044 MAX 0.355851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45840.7 LOAD: AVG 0.33044 MAX 0.355851 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45840.7 LOAD: AVG 0.33044 MAX 0.348022 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45840.7 LDB: =============== DONE WITH MIGRATION ================ 45840.7 Info: useSync: 1 useProxySync: 0 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 568.139 -128.634 59.3553 -128.634 117.117 137.795 59.3553 137.795 -293.918 GPRESSURE: 43630000 630.393 -225.218 -2.07603 -189.947 45.9315 -42.6957 209.88 128.212 -182.233 PRESSAVG: 43630000 32.4658 -28.2342 -27.5447 -28.2342 -30.1618 48.8663 -27.5447 48.8663 -2.20998 GPRESSAVG: 43630000 32.3914 -29.2266 -27.626 -27.4352 -28.6763 49.9233 -27.2877 49.2769 -2.92935 TIMING: 43630000 CPU: 45840.7, 0.009317/step Wall: 45840.7, 0.009317/step, 16.4859 hours remaining, 3901.652344 MB of memory 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 1846.3600 10507.7271 6884.2371 88.8619 -81511.9150 737.3294 0.0000 0.0000 24269.8337 -37177.5657 308.4242 -61447.3994 -37008.7706 310.0349 130.4461 164.6971 350063.6222 0.0313 0.2619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43630000 PRESSURE: 43630500 -611.693 71.3847 -546.924 71.3847 -288.321 89.4435 -546.924 89.4435 -365.548 GPRESSURE: 43630500 -610.646 41.4804 -490.857 105.122 -191.471 195.435 -431.017 230.583 -393.087 PRESSAVG: 43630500 -10.0002 11.6901 -29.2329 11.6901 28.7774 86.4884 -29.2329 86.4884 -16.7923 GPRESSAVG: 43630500 -11.2559 10.9414 -29.2313 9.09939 28.8744 87.8217 -29.5472 89.2947 -16.0146 TIMING: 43630500 CPU: 45845.3, 0.00930102/step Wall: 45845.3, 0.00930102/step, 16.4563 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43630500 1876.1029 10535.2131 6862.9656 97.4339 -81104.6896 349.4105 0.0000 0.0000 24334.1888 -37049.3749 309.2420 -61383.5637 -36881.9732 310.1372 -421.8539 -398.4013 349552.0580 0.6616 0.5346 PRESSURE: 43631000 -30.3475 246.518 234.232 246.518 54.6505 298.472 234.232 298.472 -935.592 GPRESSURE: 43631000 -39.2902 261.786 64.7524 249.176 -41.307 424.7 314.872 403.616 -809.593 PRESSAVG: 43631000 17.8551 -3.63425 18.7421 -3.63425 15.6648 30.2625 18.7421 30.2625 -0.149402 GPRESSAVG: 43631000 18.1238 -2.33908 18.9387 -3.95554 16.4724 30.8643 18.3198 29.7806 -0.0656827 TIMING: 43631000 CPU: 45849.9, 0.00926494/step Wall: 45849.9, 0.00926494/step, 16.3912 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43631000 1912.9616 10392.0953 6906.9418 94.1013 -81497.4331 533.9171 0.0000 0.0000 24351.6989 -37305.7170 309.4646 -61657.4160 -37125.8517 310.6062 -303.7631 -296.7299 350720.5740 11.1235 11.5101 LDB: ============= START OF LOAD BALANCING ============== 45855.2 LDB: ============== END OF LOAD BALANCING =============== 45855.2 LDB: =============== DONE WITH MIGRATION ================ 45855.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45855.6 LDB: Largest compute 3083 load 0.043566 is 13.3% of average load 0.328451 LDB: Average compute 0.011227 is 3.4% of average load 0.328451 LDB: TIME 45855.6 LOAD: AVG 0.328451 MAX 0.349607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45855.6 LOAD: AVG 0.328451 MAX 0.349607 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45855.6 LOAD: AVG 0.328451 MAX 0.346201 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45855.6 LDB: =============== DONE WITH MIGRATION ================ 45855.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43631500 -274.814 -14.2917 79.3547 -14.2917 -381.848 118.835 79.3547 118.835 -101.111 GPRESSURE: 43631500 -135.776 21.7234 34.5254 -27.5989 -410.782 87.4647 110.403 -36.2271 -126.93 PRESSAVG: 43631500 -13.0832 -17.1488 33.9815 -17.1488 19.0924 45.1676 33.9815 45.1676 -10.7777 GPRESSAVG: 43631500 -13.4007 -18.3336 35.2889 -15.3205 17.3552 44.8805 36.2526 45.9646 -9.90137 TIMING: 43631500 CPU: 45854.6, 0.00927311/step Wall: 45854.6, 0.00927311/step, 16.4044 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43631500 1962.6632 10485.2541 6905.4717 100.7162 -81435.1257 697.5311 0.0000 0.0000 24423.8652 -36859.6243 310.3817 -61283.4896 -36680.4752 310.9895 -252.5910 -224.4958 349982.9832 -1.5895 -1.9823 PRESSURE: 43632000 -206.368 147.497 276.777 147.497 455.296 106.513 276.777 106.513 -333.943 GPRESSURE: 43632000 -75.6333 120.818 251.915 150.762 478.404 70.9486 249.688 84.2007 -373.928 PRESSAVG: 43632000 8.2157 -89.8598 -3.49995 -89.8598 16.2849 50.0886 -3.49995 50.0886 -4.73826 GPRESSAVG: 43632000 8.40295 -90.6346 -4.82027 -90.0018 18.2465 49.2536 -2.32925 47.4354 -3.86511 TIMING: 43632000 CPU: 45859.3, 0.00936864/step Wall: 45859.3, 0.00936864/step, 16.5721 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43632000 1963.2788 10567.7814 6839.2084 91.1853 -81169.2427 549.9113 0.0000 0.0000 24315.0856 -36842.7920 308.9993 -61157.8776 -36667.6629 311.6082 -28.3384 9.6143 349857.2351 6.5874 7.5948 PRESSURE: 43632500 -316.688 0.224011 201.917 0.224011 -241.985 -67.4681 201.917 -67.4681 -276.068 GPRESSURE: 43632500 -220.004 -107.147 246.723 130.246 -346.845 -83.1631 268.599 49.2065 -179.816 PRESSAVG: 43632500 21.8694 -60.701 6.4384 -60.701 11.9439 -27.5049 6.4384 -27.5049 31.4608 GPRESSAVG: 43632500 22.1509 -61.6455 7.80567 -60.884 13.3502 -25.6551 6.10566 -27.6104 30.3751 TIMING: 43632500 CPU: 45863.9, 0.00926786/step Wall: 45863.9, 0.00926786/step, 16.3925 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43632500 1908.8506 10441.2477 6873.8116 89.8202 -81291.3719 533.3920 0.0000 0.0000 24333.7201 -37110.5297 309.2361 -61444.2497 -36933.2238 310.3801 -278.2469 -248.8880 350325.1720 21.7580 21.9587 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 ============== 45870.4 LDB: Largest compute 454 load 0.044456 is 13.5% of average load 0.330240 LDB: Average compute 0.011274 is 3.4% of average load 0.330240 LDB: TIME 45870.4 LOAD: AVG 0.33024 MAX 0.356925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45870.4 LOAD: AVG 0.33024 MAX 0.356925 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45870.4 LOAD: AVG 0.33024 MAX 0.347386 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45870.4 LDB: =============== DONE WITH MIGRATION ================ 45870.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43633000 114.616 -117.64 490.538 -117.64 22.4045 103.105 490.538 103.105 -146.865 GPRESSURE: 43633000 28.1593 53.6355 326.853 108.496 178.419 -12.0483 627.483 163.168 -111.822 PRESSAVG: 43633000 -23.1628 25.43 48.8229 25.43 12.3856 54.3765 48.8229 54.3765 -15.6764 GPRESSAVG: 43633000 -22.6797 26.9767 49.5604 24.6293 12.2103 54.9896 48.1366 57.2123 -15.8003 TIMING: 43633000 CPU: 45868.5, 0.00927122/step Wall: 45868.5, 0.00927122/step, 16.3972 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43633000 1911.7904 10403.1354 6769.7836 84.3895 -81355.4162 576.9253 0.0000 0.0000 24549.2694 -37060.1226 311.9753 -61609.3919 -36875.6002 310.5251 -3.2814 31.5855 349430.2711 -8.8179 -8.7566 PRESSURE: 43633500 145.096 -43.1939 -409.2 -43.1939 -447.292 40.7122 -409.2 40.7122 -502.59 GPRESSURE: 43633500 204.983 -182.355 -444.635 -134.028 -381.905 77.0409 -255.298 -124.804 -532.934 PRESSAVG: 43633500 43.9578 -26.7962 82.8806 -26.7962 -63.7423 -22.9732 82.8806 -22.9732 9.66063 GPRESSAVG: 43633500 45.0856 -26.7247 83.6779 -28.4494 -64.5415 -21.5401 84.4005 -25.4272 8.43314 TIMING: 43633500 CPU: 45873.2, 0.00927277/step Wall: 45873.2, 0.00927277/step, 16.3986 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43633500 1934.6406 10428.2322 6869.9490 95.6283 -80935.0386 340.8117 0.0000 0.0000 24479.9571 -36785.8196 311.0945 -61265.7767 -36601.4642 310.6294 -268.2619 -236.6186 351394.8422 -3.3746 -3.6743 PRESSURE: 43634000 146.046 -581.424 -50.11 -581.424 -798.911 206.995 -50.11 206.995 189.307 GPRESSURE: 43634000 258.708 -530.66 -108.014 -462.267 -798.912 194.736 -198.838 105.387 166.675 PRESSAVG: 43634000 94.6362 -51.426 47.3757 -51.426 -66.4923 28.1388 47.3757 28.1388 -33.9233 GPRESSAVG: 43634000 94.2006 -50.1577 46.4098 -52.1705 -65.0831 25.4989 45.639 28.6421 -32.6207 TIMING: 43634000 CPU: 45877.8, 0.00923358/step Wall: 45877.8, 0.00923358/step, 16.328 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43634000 1935.8150 10315.6251 6882.6018 90.5823 -81431.7392 773.9352 0.0000 0.0000 24187.2202 -37245.9596 307.3743 -61433.1798 -37078.0178 310.0303 -154.5193 -124.5096 350701.4851 -1.9265 -1.1677 PRESSURE: 43634500 251.725 -179.352 422.099 -179.352 -1051.28 324.575 422.099 324.575 -511.248 GPRESSURE: 43634500 75.6981 -23.4147 430.757 -212.717 -747.198 261.95 454.507 370.875 -575.306 PRESSAVG: 43634500 14.8232 -35.4786 38.6896 -35.4786 14.1293 26.207 38.6896 26.207 -7.10527 GPRESSAVG: 43634500 13.6868 -34.2462 40.0011 -31.7322 13.3059 24.3334 40.8647 26.5425 -6.39626 TIMING: 43634500 CPU: 45882.4, 0.00929177/step Wall: 45882.4, 0.00929177/step, 16.4296 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43634500 1919.6140 10436.1351 6889.2824 84.5590 -81164.1625 498.7278 0.0000 0.0000 24353.3772 -36982.4670 309.4859 -61335.8442 -36808.8667 309.9952 -436.9349 -415.6022 350530.8441 7.2824 6.8655 LDB: ============= START OF LOAD BALANCING ============== 45884.9 LDB: ============== END OF LOAD BALANCING =============== 45884.9 LDB: =============== DONE WITH MIGRATION ================ 45884.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45885.3 LDB: Largest compute 3083 load 0.043598 is 13.2% of average load 0.329173 LDB: Average compute 0.011241 is 3.4% of average load 0.329173 LDB: TIME 45885.3 LOAD: AVG 0.329173 MAX 0.35764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45885.3 LOAD: AVG 0.329173 MAX 0.35764 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45885.3 LOAD: AVG 0.329173 MAX 0.347063 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45885.3 LDB: =============== DONE WITH MIGRATION ================ 45885.3 Info: useSync: 1 useProxySync: 0 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 -176.829 406.461 298.915 406.461 -109.255 -66.743 298.915 -66.743 127.783 GPRESSURE: 43635000 -94.154 334.535 321.413 308.846 -87.9257 -56.3597 398.609 -233.332 105.875 PRESSAVG: 43635000 55.3104 -32.8684 53.6564 -32.8684 -74.6822 55.9309 53.6564 55.9309 1.93449 GPRESSAVG: 43635000 56.3313 -31.794 54.2607 -32.6405 -73.4396 56.4773 50.6798 52.6387 0.823388 TIMING: 43635000 CPU: 45887.1, 0.00933272/step Wall: 45887.1, 0.00933272/step, 16.5008 hours remaining, 3901.652344 MB of memory 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 1964.5144 10364.6938 6855.3894 98.9605 -81457.0352 800.4784 0.0000 0.0000 24327.2053 -37045.7935 309.1533 -61372.9987 -36872.1963 309.7512 -52.7673 -25.4016 349961.4951 -5.8125 -5.4283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43635000 PRESSURE: 43635500 784.156 135.638 -181.457 135.638 -284.736 -172.827 -181.457 -172.827 -85.681 GPRESSURE: 43635500 837.718 -3.60889 -244.287 82.4056 -398.332 -115.129 -178.886 -162.214 97.0168 PRESSAVG: 43635500 18.2373 22.0934 76.7241 22.0934 -28.9529 66.5866 76.7241 66.5866 -9.18272 GPRESSAVG: 43635500 16.5519 22.7157 76.8492 21.017 -28.3425 63.9168 78.2173 67.8911 -7.42282 TIMING: 43635500 CPU: 45891.8, 0.00932092/step Wall: 45891.8, 0.00932092/step, 16.4786 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43635500 1962.4044 10463.0078 6837.5326 87.9088 -81440.9210 711.8064 0.0000 0.0000 24522.7357 -36855.5253 311.6381 -61378.2610 -36684.2954 310.8512 137.9128 178.8008 349531.8126 -6.6328 -6.4045 PRESSURE: 43636000 -272.391 -221.577 70.4317 -221.577 209.543 191.837 70.4317 191.837 -193.823 GPRESSURE: 43636000 -223.126 -149.06 180.095 -116.865 85.5035 151.828 -13.7897 202.961 -144.337 PRESSAVG: 43636000 123.915 -43.7592 60.6629 -43.7592 -80.1344 54.2105 60.6629 54.2105 -23.6389 GPRESSAVG: 43636000 125.361 -43.4592 61.7136 -41.0811 -79.289 53.842 61.1666 53.9231 -22.939 TIMING: 43636000 CPU: 45896.4, 0.00931861/step Wall: 45896.4, 0.00931861/step, 16.4732 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43636000 1899.6039 10535.6396 6854.1308 101.4899 -81557.3220 726.7803 0.0000 0.0000 24384.9738 -37054.7037 309.8874 -61439.6775 -36881.2386 310.6000 -85.5571 -93.9864 349615.0086 6.7137 7.7111 LDB: ============= START OF LOAD BALANCING ============== 45899.8 LDB: ============== END OF LOAD BALANCING =============== 45899.8 LDB: =============== DONE WITH MIGRATION ================ 45899.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45900.2 LDB: Largest compute 1084 load 0.041047 is 12.5% of average load 0.329096 LDB: Average compute 0.011227 is 3.4% of average load 0.329096 LDB: TIME 45900.2 LOAD: AVG 0.329096 MAX 0.360383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45900.2 LOAD: AVG 0.329096 MAX 0.360383 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45900.2 LOAD: AVG 0.329096 MAX 0.346334 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45900.2 LDB: =============== DONE WITH MIGRATION ================ 45900.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43636500 609.596 -165.577 360.904 -165.577 -48.9722 270.374 360.904 270.374 -156.555 GPRESSURE: 43636500 604.445 -274.555 311.644 -149.81 -26.2767 219.366 162.913 425.65 -118.373 PRESSAVG: 43636500 58.1719 -7.63973 33.5641 -7.63973 -68.0433 27.8366 33.5641 27.8366 -13.2529 GPRESSAVG: 43636500 57.6725 -7.00888 33.0319 -9.63405 -67.4744 29.7673 33.152 28.6732 -12.369 TIMING: 43636500 CPU: 45901.1, 0.0093611/step Wall: 45901.1, 0.0093611/step, 16.547 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43636500 1913.3208 10349.8015 6907.2237 79.1086 -81439.7566 735.2166 0.0000 0.0000 24450.1196 -37004.9657 310.7153 -61455.0853 -36824.9210 311.0231 134.6897 153.2651 351258.5008 -7.7081 -7.3903 PRESSURE: 43637000 185.67 -163.977 191.918 -163.977 -217.768 47.636 191.918 47.636 14.5651 GPRESSURE: 43637000 282.398 -103.476 216.952 -205.911 -169.908 -20.3014 237.081 -104.49 -115.061 PRESSAVG: 43637000 15.954 1.72703 20.0147 1.72703 -13.6871 -38.0507 20.0147 -38.0507 8.15151 GPRESSAVG: 43637000 17.3192 1.09143 21.3223 2.9213 -11.1203 -36.4353 22.556 -40.8357 6.03876 TIMING: 43637000 CPU: 45905.8, 0.00932875/step Wall: 45905.8, 0.00932875/step, 16.4886 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43637000 1923.4439 10323.6820 6826.6883 87.2846 -81736.6779 793.4202 0.0000 0.0000 24549.9622 -37232.1966 311.9841 -61782.1588 -37045.1382 309.6066 -5.8444 -0.8570 348729.7382 3.4728 4.0792 PRESSURE: 43637500 -143.984 180.824 101.694 180.824 320.312 -184.299 101.694 -184.299 376.622 GPRESSURE: 43637500 115.523 363.166 -43.5698 215.957 111.999 -177.975 239.205 -309.91 382.645 PRESSAVG: 43637500 -19.0512 -23.7767 32.7727 -23.7767 20.4857 -0.0146658 32.7727 -0.0146657 25.4654 GPRESSAVG: 43637500 -18.8872 -22.1623 33.4423 -23.742 21.7985 -0.44088 30.978 1.56977 26.0616 TIMING: 43637500 CPU: 45910.4, 0.00929989/step Wall: 45910.4, 0.00929989/step, 16.4363 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43637500 1876.1614 10489.1495 6838.5950 99.3089 -81542.4099 685.3745 0.0000 0.0000 24166.0196 -37387.8010 307.1049 -61553.8206 -37222.8474 308.8240 184.3167 203.3893 350085.7644 8.9666 9.6576 LDB: ============= START OF LOAD BALANCING ============== 45914.7 LDB: ============== END OF LOAD BALANCING =============== 45914.7 LDB: =============== DONE WITH MIGRATION ================ 45914.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45915.1 LDB: Largest compute 454 load 0.043421 is 13.2% of average load 0.328534 LDB: Average compute 0.011210 is 3.4% of average load 0.328534 LDB: TIME 45915.1 LOAD: AVG 0.328534 MAX 0.353968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45915.1 LOAD: AVG 0.328534 MAX 0.353968 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45915.1 LOAD: AVG 0.328534 MAX 0.344918 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45915.1 LDB: =============== DONE WITH MIGRATION ================ 45915.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43638000 -18.5973 181.725 74.5495 181.725 77.2836 -32.0163 74.5495 -32.0163 -61.7852 GPRESSURE: 43638000 -43.3111 84.8373 250.416 122.544 242.075 26.1232 -111.691 -101.46 -139.291 PRESSAVG: 43638000 3.1882 30.6827 31.5429 30.6827 15.382 -40.881 31.5429 -40.881 -20.7232 GPRESSAVG: 43638000 4.1846 29.7606 31.4227 30.5017 14.7455 -39.7331 32.3707 -42.1416 -19.433 TIMING: 43638000 CPU: 45915.1, 0.00930496/step Wall: 45915.1, 0.00930496/step, 16.4439 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43638000 1906.0101 10355.8537 6834.4815 78.0353 -81687.4611 751.2217 0.0000 0.0000 24402.0975 -37359.7612 310.1050 -61761.8587 -37185.2744 308.0279 -1.0329 19.8244 349323.0606 -0.7177 -0.1676 PRESSURE: 43638500 -69.2307 -211.801 44.9249 -211.801 -105.108 29.686 44.9249 29.686 20.4406 GPRESSURE: 43638500 -212.651 -126.879 -46.2277 -71.6364 74.822 60.587 100.022 51.8115 7.42304 PRESSAVG: 43638500 -14.8998 35.0697 2.00294 35.0697 35.6876 -38.9374 2.00294 -38.9374 17.6205 GPRESSAVG: 43638500 -14.8464 32.6051 2.33045 33.5504 35.3161 -41.3219 2.5256 -37.2313 19.8784 TIMING: 43638500 CPU: 45919.7, 0.00931735/step Wall: 45919.7, 0.00931735/step, 16.4645 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43638500 1822.3693 10422.9080 6863.3992 84.5573 -81552.5498 677.6053 0.0000 0.0000 24332.1439 -37349.5669 309.2161 -61681.7108 -37181.2175 308.6215 -51.2994 -43.4687 350042.2850 12.8028 13.4493 PRESSURE: 43639000 756.568 58.1306 177.991 58.1306 -417.694 53.9161 177.991 53.9161 118.122 GPRESSURE: 43639000 765.855 -23.8389 82.4681 29.5165 -278.536 -37.3207 101.406 158.374 111.374 PRESSAVG: 43639000 85.7419 -2.4533 42.5056 -2.4533 29.6072 -44.411 42.5056 -44.411 19.1834 GPRESSAVG: 43639000 86.6545 -1.81016 42.3802 -1.79045 27.6354 -43.6577 43.2556 -44.2443 18.9674 TIMING: 43639000 CPU: 45924.4, 0.00929468/step Wall: 45924.4, 0.00929468/step, 16.4232 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43639000 1836.5195 10372.7986 6870.1230 93.5611 -81497.9397 554.7939 0.0000 0.0000 24231.1839 -37538.9595 307.9330 -61770.1434 -37364.4988 308.7721 152.3320 199.5642 348956.7034 44.8442 44.4191 LDB: ============= START OF LOAD BALANCING ============== 45929.6 LDB: ============== END OF LOAD BALANCING =============== 45929.6 LDB: =============== DONE WITH MIGRATION ================ 45929.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45930 LDB: Largest compute 3083 load 0.044346 is 13.4% of average load 0.329923 LDB: Average compute 0.011260 is 3.4% of average load 0.329923 LDB: TIME 45930 LOAD: AVG 0.329923 MAX 0.351864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45930 LOAD: AVG 0.329923 MAX 0.351864 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45930 LOAD: AVG 0.329923 MAX 0.34712 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45930 LDB: =============== DONE WITH MIGRATION ================ 45930 Info: useSync: 1 useProxySync: 0 PRESSURE: 43639500 336.961 -102.883 118.105 -102.883 466.508 191.658 118.105 191.658 -139.463 GPRESSURE: 43639500 546.963 -272.006 231.546 -208.72 335.359 143.26 236.499 270.306 -103.394 PRESSAVG: 43639500 10.3279 30.5926 -12.6571 30.5926 -79.6371 -17.8923 -12.6571 -17.8923 -14.8486 GPRESSAVG: 43639500 11.3999 29.186 -10.5757 29.2515 -79.5143 -16.9785 -14.9759 -15.4008 -15.9412 TIMING: 43639500 CPU: 45929, 0.00933342/step Wall: 45929, 0.00933342/step, 16.4903 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43639500 1982.7368 10386.8376 6822.8250 93.9846 -81573.0049 780.5090 0.0000 0.0000 24284.3189 -37221.7930 308.6083 -61506.1119 -37046.9048 309.3983 221.3353 259.6426 349021.4515 -28.0526 -28.0185 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 -582.111 -139.17 -41.7584 -139.17 -188.917 -222.382 -41.7584 -222.382 -431.165 GPRESSURE: 43640000 -610.679 -14.8124 -76.7091 -173.009 -56.1879 -236.256 168.053 -36.203 -422.902 PRESSAVG: 43640000 29.8295 5.55287 37.3804 5.55287 -20.1703 -4.71972 37.3804 -4.71972 11.3968 GPRESSAVG: 43640000 29.6199 6.26646 35.2225 6.37795 -18.2402 -3.59276 39.4225 -3.53728 13.0724 TIMING: 43640000 CPU: 45933.7, 0.00929658/step Wall: 45933.7, 0.00929658/step, 16.424 hours remaining, 3901.652344 MB of memory 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 1878.0951 10386.1911 6819.9457 78.3477 -81159.6765 402.1373 0.0000 0.0000 24280.4648 -37314.4947 308.5593 -61594.9596 -37139.9227 310.0242 -400.7310 -363.2561 350325.1278 7.0187 8.1507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43640000 PRESSURE: 43640500 420.444 142.788 -313.063 142.788 71.6604 -171.916 -313.063 -171.916 339.638 GPRESSURE: 43640500 566.411 269.838 -250.404 127.049 73.7323 -197.94 -425.077 -189.823 292.039 PRESSAVG: 43640500 58.1554 -55.7239 36.8696 -55.7239 -48.7674 -37.5234 36.8696 -37.5234 -0.876028 GPRESSAVG: 43640500 58.7733 -55.3666 36.7393 -54.8809 -49.3213 -37.7847 37.2137 -39.2565 0.299043 TIMING: 43640500 CPU: 45938.3, 0.0092834/step Wall: 45938.3, 0.0092834/step, 16.3994 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43640500 1861.1188 10457.3454 6845.7127 83.4519 -81730.0448 750.7121 0.0000 0.0000 24441.4778 -37290.2260 310.6055 -61731.7038 -37124.1676 309.9051 277.2477 310.7274 350034.0169 2.8373 3.2504 LDB: ============= START OF LOAD BALANCING ============== 45944.5 LDB: ============== END OF LOAD BALANCING =============== 45944.5 LDB: =============== DONE WITH MIGRATION ================ 45944.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45944.9 LDB: Largest compute 1920 load 0.043618 is 13.3% of average load 0.329035 LDB: Average compute 0.011256 is 3.4% of average load 0.329035 LDB: TIME 45944.9 LOAD: AVG 0.329035 MAX 0.355457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45944.9 LOAD: AVG 0.329035 MAX 0.355457 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45944.9 LOAD: AVG 0.329035 MAX 0.34687 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45944.9 LDB: =============== DONE WITH MIGRATION ================ 45944.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43641000 -214.097 46.4131 -215.502 46.4131 172.7 209.717 -215.502 209.717 -164.662 GPRESSURE: 43641000 -129.96 -128.353 -361.058 53.2588 63.9893 175.347 -214.986 61.4868 -77.5333 PRESSAVG: 43641000 8.27976 7.90608 33.0081 7.90608 -1.68187 -20.6757 33.0081 -20.6757 -26.6674 GPRESSAVG: 43641000 7.9058 9.86371 32.0072 7.1341 -1.14335 -21.7031 33.5624 -22.0317 -25.597 TIMING: 43641000 CPU: 45943, 0.00936677/step Wall: 45943, 0.00936677/step, 16.5454 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43641000 1899.5174 10260.9930 6836.9486 78.3476 -81591.8138 610.9150 0.0000 0.0000 24317.1219 -37587.9703 309.0252 -61905.0922 -37399.1270 309.4273 -68.6863 -47.8345 350451.0374 -6.6898 -6.2782 PRESSURE: 43641500 38.1951 -128.883 -328.17 -128.883 26.888 192.487 -328.17 192.487 95.9484 GPRESSURE: 43641500 -14.7985 -29.5814 -355.646 124.621 68.9332 104.706 -350.694 54.4265 264.112 PRESSAVG: 43641500 -56.2656 -24.933 -59.7513 -24.933 54.5993 57.3736 -59.7513 57.3736 -2.03332 GPRESSAVG: 43641500 -57.2023 -23.8161 -59.6083 -25.9793 54.8145 57.2639 -60.6692 59.1781 -2.71533 TIMING: 43641500 CPU: 45947.6, 0.00924663/step Wall: 45947.6, 0.00924663/step, 16.3319 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43641500 1888.5731 10514.8182 6891.2135 96.0272 -81319.9069 615.6051 0.0000 0.0000 24393.8158 -36919.8541 309.9998 -61313.6699 -36753.3264 309.3680 53.6772 106.0821 350918.0455 -1.2332 -1.7010 PRESSURE: 43642000 488.554 -295.529 -223.45 -295.529 -60.8509 191.558 -223.45 191.558 714.36 GPRESSURE: 43642000 577.956 -173.769 -52.5085 -367.975 -12.7953 181.085 -353.249 102.053 663.213 PRESSAVG: 43642000 -26.9891 -33.6091 9.78284 -33.6091 22.7578 96.5234 9.78284 96.5234 8.46145 GPRESSAVG: 43642000 -26.0106 -34.8599 11.211 -32.0855 21.6709 96.1101 9.42597 95.1575 8.04439 TIMING: 43642000 CPU: 45952.2, 0.00919877/step Wall: 45952.2, 0.00919877/step, 16.246 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43642000 1953.8600 10407.8738 6893.5642 91.5992 -81563.0163 858.6880 0.0000 0.0000 24428.7752 -36928.6559 310.4441 -61357.4310 -36745.5045 310.7784 380.6877 409.4578 349123.6339 1.4101 1.2349 PRESSURE: 43642500 502.582 115.55 -68.3942 115.55 84.4055 -97.2167 -68.3942 -97.2167 577.659 GPRESSURE: 43642500 555.86 222.674 -24.9093 48.7593 160.428 -220.73 -73.7211 -66.8829 541.247 PRESSAVG: 43642500 -42.62 -4.8465 -11.573 -4.8465 32.5178 43.2481 -11.573 43.2481 -10.1447 GPRESSAVG: 43642500 -43.3769 -3.2491 -12.0652 -5.3192 32.7552 42.9076 -11.5608 42.8802 -10.0794 TIMING: 43642500 CPU: 45956.9, 0.00931232/step Wall: 45956.9, 0.00931232/step, 16.4453 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43642500 1878.9694 10446.4278 6864.1831 81.8569 -81791.1150 859.0383 0.0000 0.0000 24349.1269 -37311.5127 309.4319 -61660.6396 -37126.9655 311.3017 388.2153 419.1784 349937.3270 -6.7490 -6.9004 LDB: ============= START OF LOAD BALANCING ============== 45959.4 LDB: ============== END OF LOAD BALANCING =============== 45959.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45959.4 LDB: ============= START OF LOAD BALANCING ============== 45959.7 LDB: Largest compute 3084 load 0.045891 is 13.9% of average load 0.329090 LDB: Average compute 0.011236 is 3.4% of average load 0.329090 LDB: TIME 45959.7 LOAD: AVG 0.32909 MAX 0.354523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45959.7 LOAD: AVG 0.32909 MAX 0.354523 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45959.7 LOAD: AVG 0.32909 MAX 0.346143 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45959.7 LDB: =============== DONE WITH MIGRATION ================ 45959.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43643000 340.553 -258.808 1.0114 -258.808 -207.654 -24.2426 1.0114 -24.2426 -157.312 GPRESSURE: 43643000 457.112 -386.961 -109.504 -68.2579 -139.58 21.9197 86.665 17.987 -251.818 PRESSAVG: 43643000 -2.92616 40.7528 -13.2644 40.7528 1.48016 -35.69 -13.2644 -35.69 14.9992 GPRESSAVG: 43643000 -1.61822 39.2014 -14.6871 39.7916 1.29355 -34.7383 -12.1088 -36.1911 13.9716 TIMING: 43643000 CPU: 45961.5, 0.00927718/step Wall: 45961.5, 0.00927718/step, 16.3819 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43643000 1948.5762 10350.4919 6832.2405 87.5348 -81671.1436 813.5863 0.0000 0.0000 24407.1706 -37231.5433 310.1695 -61638.7139 -37042.2811 309.3626 -8.1377 21.9045 349764.1677 4.5177 4.5490 PRESSURE: 43643500 240.054 -13.7564 -400.768 -13.7564 -111.715 -99.5815 -400.768 -99.5815 10.8802 GPRESSURE: 43643500 154.06 0.351607 -352.258 45.9877 49.4709 -41.5924 -281.246 -90.8708 9.27057 PRESSAVG: 43643500 -27.9746 84.7444 66.6699 84.7444 40.7709 -11.5297 66.6699 -11.5297 22.9595 GPRESSAVG: 43643500 -29.4172 84.9792 66.5323 85.0958 43.6532 -9.17975 67.5125 -11.4406 23.0822 TIMING: 43643500 CPU: 45966.2, 0.00928169/step Wall: 45966.2, 0.00928169/step, 16.3886 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43643500 1879.2903 10495.3469 6850.0043 74.0222 -81343.9901 604.6652 0.0000 0.0000 24404.7299 -37035.9314 310.1385 -61440.6612 -36863.1318 310.5935 46.4063 70.9339 349262.7554 11.9186 12.4394 PRESSURE: 43644000 -528.749 -273.617 -30.9308 -273.617 384.188 -67.3271 -30.9308 -67.3271 -493.251 GPRESSURE: 43644000 -496.982 -16.3876 104.835 -208.285 385.119 -0.436306 -58.2157 -138.313 -479.04 PRESSAVG: 43644000 -85.7117 38.7727 16.9784 38.7727 60.0663 -29.3062 16.9784 -29.3062 10.3134 GPRESSAVG: 43644000 -84.5402 38.3148 19.6639 40.2528 59.8594 -30.4316 16.7744 -30.4431 10.1937 TIMING: 43644000 CPU: 45970.8, 0.00928091/step Wall: 45970.8, 0.00928091/step, 16.386 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43644000 1899.2946 10282.4530 6972.4712 90.8041 -81812.3462 705.7005 0.0000 0.0000 24218.5999 -37643.0227 307.7731 -61861.6226 -37463.6925 308.7000 -212.6041 -196.9678 349707.1334 -5.1107 -4.8290 LDB: ============= START OF LOAD BALANCING ============== 45974.2 LDB: ============== END OF LOAD BALANCING =============== 45974.2 LDB: =============== DONE WITH MIGRATION ================ 45974.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45974.6 LDB: Largest compute 3083 load 0.045919 is 13.9% of average load 0.329969 LDB: Average compute 0.011241 is 3.4% of average load 0.329969 LDB: TIME 45974.6 LOAD: AVG 0.329969 MAX 0.360777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45974.6 LOAD: AVG 0.329969 MAX 0.360777 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45974.6 LOAD: AVG 0.329969 MAX 0.347506 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45974.6 LDB: =============== DONE WITH MIGRATION ================ 45974.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43644500 30.1019 -122.115 -155.593 -122.115 31.9255 336.312 -155.593 336.312 79.1537 GPRESSURE: 43644500 -79.2508 -51.366 -156.612 -131.148 90.0612 235.146 -297.867 277.359 146.226 PRESSAVG: 43644500 -28.4647 49.2317 -27.4083 49.2317 56.9196 93.7036 -27.4083 93.7036 1.58744 GPRESSAVG: 43644500 -26.3779 50.2803 -27.3743 50.4039 57.4021 95.0116 -28.6834 93.9061 0.134544 TIMING: 43644500 CPU: 45975.4, 0.00925243/step Wall: 45975.4, 0.00925243/step, 16.3344 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43644500 1910.5746 10422.1868 6863.3146 85.9541 -81778.9860 716.1618 0.0000 0.0000 24483.0595 -37297.7346 311.1339 -61780.7941 -37121.3925 307.9804 47.0604 52.3455 349399.2146 10.0141 10.3862 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 377.97 -0.991083 -421.133 -0.991083 171.489 -3.07839 -421.133 -3.07839 556.02 GPRESSURE: 43645000 348.861 1.14963 -360.271 153.738 82.3165 39.1101 -405.22 -106.963 680.313 PRESSAVG: 43645000 2.61339 67.693 21.7805 67.693 27.3419 -1.29813 21.7805 -1.29813 -21.6687 GPRESSAVG: 43645000 0.510934 67.0962 21.6096 69.2213 26.9091 -0.207468 22.9007 1.0691 -20.4491 TIMING: 43645000 CPU: 45980.1, 0.00925162/step Wall: 45980.1, 0.00925163/step, 16.3317 hours remaining, 3901.652344 MB of memory 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 1912.5397 10374.7880 6879.5168 87.3819 -81537.3631 647.5981 0.0000 0.0000 24764.2664 -36871.2723 314.7075 -61635.5388 -36696.6572 310.8516 368.4930 370.4968 348033.3283 2.7622 2.3236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43645000 PRESSURE: 43645500 142.117 173.314 118.795 173.314 528.737 149.839 118.795 149.839 137.879 GPRESSURE: 43645500 146.9 14.9653 89.7597 373.726 503.195 150.639 87.7523 241.766 200.891 PRESSAVG: 43645500 68.5194 57.5554 -6.28267 57.5554 -29.0334 0.656938 -6.28267 0.656938 -2.09797 GPRESSAVG: 43645500 68.1667 55.8219 -8.37384 57.8572 -27.6046 -1.67041 -6.13158 -1.47448 -1.83347 TIMING: 43645500 CPU: 45984.7, 0.00920533/step Wall: 45984.7, 0.00920533/step, 16.2487 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43645500 1881.8677 10462.8730 6857.9719 101.1944 -81466.7935 447.7754 0.0000 0.0000 24522.1377 -37192.9734 311.6305 -61715.1111 -37012.4858 309.9860 269.5777 283.6622 348826.8803 12.4627 12.9095 LDB: ============= START OF LOAD BALANCING ============== 45989 LDB: ============== END OF LOAD BALANCING =============== 45989 LDB: =============== DONE WITH MIGRATION ================ 45989 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45989.4 LDB: Largest compute 454 load 0.044053 is 13.4% of average load 0.329309 LDB: Average compute 0.011242 is 3.4% of average load 0.329309 LDB: TIME 45989.4 LOAD: AVG 0.329309 MAX 0.351543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 45989.4 LOAD: AVG 0.329309 MAX 0.351543 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 45989.4 LOAD: AVG 0.329309 MAX 0.34717 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 45989.4 LDB: =============== DONE WITH MIGRATION ================ 45989.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43646000 -568.572 -11.6557 387.887 -11.6557 117.499 -227.984 387.887 -227.984 -89.0496 GPRESSURE: 43646000 -523.763 11.7896 426.441 -36.443 130.981 -149.502 235.105 -238.813 -43.1154 PRESSAVG: 43646000 -93.2718 3.32572 58.4835 3.32572 50.2807 64.1075 58.4835 64.1075 3.7139 GPRESSAVG: 43646000 -94.3359 3.05055 59.4413 3.89988 51.8957 65.5292 58.3249 64.25 4.65406 TIMING: 43646000 CPU: 45989.3, 0.00927562/step Wall: 45989.3, 0.00927562/step, 16.3715 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43646000 1996.2834 10462.7495 6910.4790 89.6864 -81402.4696 434.4673 0.0000 0.0000 24256.2213 -37252.5827 308.2512 -61508.8041 -37079.4379 309.6768 -180.0409 -145.2993 349674.8144 -13.0924 -12.5954 PRESSURE: 43646500 -19.8534 89.6376 93.8335 89.6376 -176.247 -121.759 93.8335 -121.759 -93.3565 GPRESSURE: 43646500 -105.815 -39.1188 142.652 174.707 -170.907 -116.776 152.441 -119.116 11.726 PRESSAVG: 43646500 -36.2009 -34.8863 -9.59663 -34.8863 45.5238 -22.1089 -9.59663 -22.1089 21.9698 GPRESSAVG: 43646500 -35.4245 -35.653 -9.91683 -32.5471 43.8079 -22.0281 -9.98944 -21.9544 22.5774 TIMING: 43646500 CPU: 45993.9, 0.00922618/step Wall: 45993.9, 0.00922618/step, 16.2829 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43646500 1888.9983 10600.5370 6862.3458 86.1297 -81553.5687 539.3406 0.0000 0.0000 24485.2468 -37090.9705 311.1617 -61576.2173 -36916.9653 310.4650 -96.4857 -88.3319 348497.1101 10.4309 10.3203 PRESSURE: 43647000 -147.473 -200.634 30.0719 -200.634 -62.4318 146.086 30.0719 146.086 109.179 GPRESSURE: 43647000 -75.1016 -370.458 84.8411 -53.6163 -28.972 195.819 86.1196 237.32 42.9276 PRESSAVG: 43647000 -65.595 -7.32665 -2.43663 -7.32665 -57.0049 -64.4853 -2.43663 -64.4853 -2.9255 GPRESSAVG: 43647000 -66.1713 -7.66347 -1.73206 -8.04162 -56.8973 -64.3035 -2.48031 -64.8779 -1.61989 TIMING: 43647000 CPU: 45998.6, 0.00926975/step Wall: 45998.6, 0.00926975/step, 16.3585 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43647000 1899.9040 10507.6572 6860.2875 94.6785 -81561.4867 660.2524 0.0000 0.0000 24346.4220 -37192.2851 309.3975 -61538.7071 -37021.3252 310.5027 -33.5750 -20.3820 350342.1015 -41.8418 -41.5629 LDB: ============= START OF LOAD BALANCING ============== 46003.8 LDB: ============== END OF LOAD BALANCING =============== 46003.8 LDB: =============== DONE WITH MIGRATION ================ 46003.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46004.1 LDB: Largest compute 3084 load 0.043382 is 13.2% of average load 0.329726 LDB: Average compute 0.011261 is 3.4% of average load 0.329726 LDB: TIME 46004.2 LOAD: AVG 0.329726 MAX 0.358287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46004.2 LOAD: AVG 0.329726 MAX 0.358287 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46004.2 LOAD: AVG 0.329726 MAX 0.347647 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46004.2 LDB: =============== DONE WITH MIGRATION ================ 46004.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43647500 219.54 -191.409 -325.685 -191.409 -277.836 -52.5938 -325.685 -52.5938 -597.389 GPRESSURE: 43647500 195.228 -143.585 -356.663 33.1561 -363.291 -128.593 -319.498 -165.417 -489.505 PRESSAVG: 43647500 -28.0959 21.9721 7.30773 21.9721 3.34118 -3.5215 7.30773 -3.5215 1.80657 GPRESSAVG: 43647500 -27.518 23.4786 5.43345 23.9742 4.44897 -5.47688 7.83364 -1.82282 2.88208 TIMING: 43647500 CPU: 46003.2, 0.00926123/step Wall: 46003.2, 0.00926123/step, 16.3422 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43647500 1925.9396 10491.3352 6872.3672 87.8361 -81457.8923 388.3363 0.0000 0.0000 24644.9760 -37047.1020 313.1916 -61692.0780 -36875.1755 310.3359 -218.5617 -219.1896 349749.6972 -7.6494 -6.7290 PRESSURE: 43648000 508.597 -11.3578 123.74 -11.3578 750.625 -158.519 123.74 -158.519 -4.99108 GPRESSURE: 43648000 422.625 67.7817 37.0913 21.8659 746.921 -140.602 61.3196 -238.46 134.555 PRESSAVG: 43648000 -26.6756 -4.57901 12.9285 -4.57901 48.915 -10.1805 12.9285 -10.1805 -7.14919 GPRESSAVG: 43648000 -27.7497 -4.38814 13.0411 -4.42681 47.3658 -9.54618 14.8549 -11.5826 -5.93703 TIMING: 43648000 CPU: 46007.8, 0.00926683/step Wall: 46007.8, 0.00926683/step, 16.3508 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43648000 1896.0156 10414.7207 6908.6994 82.9787 -81643.9462 775.8232 0.0000 0.0000 24421.9204 -37143.7882 310.3569 -61565.7086 -36969.3942 311.2076 418.0769 434.7004 348775.0803 5.0301 4.5597 PRESSURE: 43648500 -307.493 -153.882 103.767 -153.882 -126.728 -226.591 103.767 -226.591 185.9 GPRESSURE: 43648500 -116.663 -164.126 142.367 -213.842 -61.9321 -242.562 -21.4192 -173.187 33.952 PRESSAVG: 43648500 -17.0172 -39.7807 -5.84738 -39.7807 8.37739 -15.022 -5.84738 -15.022 -29.7987 GPRESSAVG: 43648500 -16.434 -39.8932 -4.19286 -40.3606 9.5342 -15.1484 -4.70883 -14.1848 -28.3605 TIMING: 43648500 CPU: 46012.5, 0.00931821/step Wall: 46012.5, 0.00931821/step, 16.4402 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43648500 1872.6680 10420.0919 6832.7967 76.0383 -81543.2308 695.8256 0.0000 0.0000 24463.6954 -37182.1149 310.8878 -61645.8103 -37000.6339 310.1893 -82.7738 -48.2144 349021.9110 -12.8128 -11.7534 LDB: ============= START OF LOAD BALANCING ============== 46018.7 LDB: ============== END OF LOAD BALANCING =============== 46018.7 LDB: =============== DONE WITH MIGRATION ================ 46018.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46019 LDB: Largest compute 3084 load 0.044452 is 13.5% of average load 0.328497 LDB: Average compute 0.011227 is 3.4% of average load 0.328497 LDB: TIME 46019 LOAD: AVG 0.328497 MAX 0.361483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46019 LOAD: AVG 0.328497 MAX 0.361483 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46019 LOAD: AVG 0.328497 MAX 0.346148 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46019 LDB: =============== DONE WITH MIGRATION ================ 46019 Info: useSync: 1 useProxySync: 0 PRESSURE: 43649000 -237.696 -222.164 271.801 -222.164 232.181 80.9616 271.801 80.9616 299.44 GPRESSURE: 43649000 -28.4016 -202.509 200.981 -277.962 92.0602 -11.9732 238.243 -2.04609 323.615 PRESSAVG: 43649000 -0.403038 -47.0133 -19.8269 -47.0133 45.2973 0.757744 -19.8269 0.757744 -25.7619 GPRESSAVG: 43649000 -1.29354 -46.0472 -19.6177 -48.1724 44.6709 0.117141 -20.2886 0.441584 -23.7029 TIMING: 43649000 CPU: 46017.1, 0.00932617/step Wall: 46017.1, 0.00932618/step, 16.4529 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43649000 1929.0609 10367.1346 6832.0057 92.0214 -81554.7660 725.6290 0.0000 0.0000 24341.7446 -37267.1699 309.3381 -61608.9146 -37079.4058 309.6049 97.9753 129.0913 350261.1372 6.3775 6.5581 PRESSURE: 43649500 263.471 -159.413 296.188 -159.413 -289.707 40.4975 296.188 40.4975 269.475 GPRESSURE: 43649500 352.461 -174.243 320.104 -192.571 -243.615 -41.4262 72.2855 22.1404 213.32 PRESSAVG: 43649500 -16.0297 -6.10858 -33.0858 -6.10858 -20.6352 -17.7265 -33.0858 -17.7265 18.7929 GPRESSAVG: 43649500 -17.0893 -6.33208 -31.9328 -3.35356 -19.8596 -15.1982 -31.4214 -20.0102 17.8948 TIMING: 43649500 CPU: 46021.8, 0.00925086/step Wall: 46021.8, 0.00925086/step, 16.3188 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43649500 1894.1748 10453.8014 6833.9659 81.4301 -81394.6052 489.7544 0.0000 0.0000 24493.8048 -37147.6738 311.2705 -61641.4787 -36969.7358 309.8434 81.0795 107.3885 349751.3190 -5.9574 -6.3514 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 258.941 321.689 -756.867 321.689 135.695 9.20038 -756.867 9.20038 261.656 GPRESSURE: 43650000 208.296 277.039 -594.42 310.75 146.69 -24.4314 -712.995 -50.0538 406.122 PRESSAVG: 43650000 -9.81305 -33.6321 -31.1187 -33.6321 -6.8188 73.878 -31.1187 73.878 -11.0685 GPRESSAVG: 43650000 -9.29722 -33.1436 -30.2901 -32.819 -6.02154 71.953 -30.2551 73.7812 -10.8175 TIMING: 43650000 CPU: 46026.4, 0.00925839/step Wall: 46026.4, 0.00925839/step, 16.3308 hours remaining, 3901.652344 MB of memory 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 1873.8449 10370.4341 6849.8558 78.8195 -81196.1166 595.9976 0.0000 0.0000 24461.3523 -36965.8124 310.8580 -61427.1647 -36781.2059 310.6380 218.7639 253.7029 350600.6432 -9.2334 -8.7121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43650000 PRESSURE: 43650500 -33.2168 -129.77 570.985 -129.77 108.481 86.7343 570.985 86.7343 109.011 GPRESSURE: 43650500 -71.5572 -203.114 491.156 -22.7755 237.566 228.271 488.12 63.0785 69.4298 PRESSAVG: 43650500 -74.3143 11.9948 -29.921 11.9948 63.2476 -9.91194 -29.921 -9.91194 17.3175 GPRESSAVG: 43650500 -73.531 9.94563 -29.4856 12.4459 65.513 -8.47052 -31.5406 -8.532 15.2593 TIMING: 43650500 CPU: 46031, 0.00926104/step Wall: 46031, 0.00926104/step, 16.3342 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43650500 1923.4642 10470.2857 6908.2496 80.8973 -81390.1457 642.8861 0.0000 0.0000 24228.6378 -37135.7251 307.9007 -61364.3629 -36953.2338 310.5101 61.4252 78.4795 350450.0110 2.0836 2.4138 LDB: ============= START OF LOAD BALANCING ============== 46033.5 LDB: ============== END OF LOAD BALANCING =============== 46033.5 LDB: =============== DONE WITH MIGRATION ================ 46033.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46033.9 LDB: Largest compute 1140 load 0.041878 is 12.7% of average load 0.329019 LDB: Average compute 0.011217 is 3.4% of average load 0.329019 LDB: TIME 46033.9 LOAD: AVG 0.329019 MAX 0.352317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46033.9 LOAD: AVG 0.329019 MAX 0.352317 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46033.9 LOAD: AVG 0.329019 MAX 0.346613 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46033.9 LDB: =============== DONE WITH MIGRATION ================ 46033.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43651000 92.4067 -154.403 152.522 -154.403 -191.804 -157.591 152.522 -157.591 53.8575 GPRESSURE: 43651000 145.169 -176.005 229.93 -136.429 -112.838 -54.7474 109.206 -277.956 -4.4451 PRESSAVG: 43651000 -41.3778 25.7614 52.3214 25.7614 11.0926 17.818 52.3214 17.818 -29.8208 GPRESSAVG: 43651000 -40.902 26.5035 51.2828 27.0479 13.6397 16.5641 52.2844 18.4483 -29.5097 TIMING: 43651000 CPU: 46035.7, 0.0093015/step Wall: 46035.7, 0.0093015/step, 16.4042 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43651000 1859.9393 10449.1730 6843.8330 92.4624 -81047.1614 407.2592 0.0000 0.0000 24450.5317 -36943.9627 310.7205 -61394.4944 -36765.6465 309.6414 -15.1800 9.2951 349779.5903 -20.0353 -18.9240 PRESSURE: 43651500 322.208 83.4598 135.183 83.4598 680.22 -345.497 135.183 -345.497 164.943 GPRESSURE: 43651500 408.09 125.156 129.778 120.197 615.784 -414.365 45.1839 -285.111 137.017 PRESSAVG: 43651500 23.5521 38.0623 3.14897 38.0623 -41.7466 -2.65418 3.14897 -2.65418 25.1683 GPRESSAVG: 43651500 24.2893 36.1183 2.91108 39.0462 -42.0459 -2.89083 2.47783 -1.56116 25.0854 TIMING: 43651500 CPU: 46040.3, 0.00924426/step Wall: 46040.3, 0.00924426/step, 16.302 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43651500 1885.4125 10361.1531 6854.2365 96.2413 -81459.3512 834.1103 0.0000 0.0000 24672.7095 -36755.4879 313.5440 -61428.1975 -36570.5361 311.7967 389.1238 386.9638 350531.2579 2.3246 2.4429 PRESSURE: 43652000 19.6116 -284.426 249.482 -284.426 319.189 137.115 249.482 137.115 -811.512 GPRESSURE: 43652000 253.7 -178.212 127.583 -350.037 163.932 182.708 179.673 75.6429 -804.043 PRESSAVG: 43652000 3.52217 0.85064 53.9537 0.85064 -46.4186 -13.8936 53.9537 -13.8936 -15.1833 GPRESSAVG: 43652000 5.46077 3.27808 56.2009 1.36864 -47.3137 -15.2983 52.7754 -16.7116 -15.9047 TIMING: 43652000 CPU: 46044.9, 0.00920851/step Wall: 46044.9, 0.00920851/step, 16.2377 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43652000 1929.5134 10508.8582 6883.9335 99.1648 -81050.0123 515.0517 0.0000 0.0000 24545.2994 -36568.1914 311.9249 -61113.4907 -36391.6774 312.5525 -157.5705 -128.8036 350149.4589 -19.3599 -19.2525 LDB: ============= START OF LOAD BALANCING ============== 46048.3 LDB: ============== END OF LOAD BALANCING =============== 46048.3 LDB: =============== DONE WITH MIGRATION ================ 46048.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46048.7 LDB: Largest compute 3084 load 0.042805 is 13.0% of average load 0.328908 LDB: Average compute 0.011241 is 3.4% of average load 0.328908 LDB: TIME 46048.7 LOAD: AVG 0.328908 MAX 0.35098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46048.7 LOAD: AVG 0.328908 MAX 0.35098 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46048.7 LOAD: AVG 0.328908 MAX 0.346509 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46048.7 LDB: =============== DONE WITH MIGRATION ================ 46048.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43652500 34.7267 209.774 273.065 209.774 -205.367 14.6044 273.065 14.6044 -350.713 GPRESSURE: 43652500 166.581 133.268 465.323 -19.0219 -203.786 -95.7215 189.467 -20.124 -456.578 PRESSAVG: 43652500 -29.2603 38.4183 51.0983 38.4183 41.3539 34.1051 51.0983 34.1051 -19.0108 GPRESSAVG: 43652500 -29.1144 37.1437 51.3354 40.4082 42.7605 34.0912 52.0675 34.5794 -18.6737 TIMING: 43652500 CPU: 46049.5, 0.00928831/step Wall: 46049.5, 0.00928831/step, 16.3771 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43652500 1875.9858 10462.0552 6815.7398 94.7629 -81161.3673 616.8795 0.0000 0.0000 24442.9103 -36853.0339 310.6237 -61295.9442 -36678.7747 311.5519 -173.7843 -164.5944 350651.8017 -2.3057 -1.6759 PRESSURE: 43653000 197.335 -346.918 297.288 -346.918 173.177 -202.13 297.288 -202.13 113.963 GPRESSURE: 43653000 237.047 -266.284 414.36 -382.645 158.015 -229.52 186.049 -46.1264 132.21 PRESSAVG: 43653000 21.2066 -2.22075 -4.93081 -2.22075 11.5269 56.9954 -4.93081 56.9954 -21.1262 GPRESSAVG: 43653000 23.1861 -3.85435 -3.35299 -1.14688 11.7484 56.3389 -7.02062 56.8605 -21.8795 TIMING: 43653000 CPU: 46054.2, 0.00927276/step Wall: 46054.2, 0.00927276/step, 16.3484 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43653000 1904.1930 10558.7905 6826.8879 94.2692 -80834.6655 396.2585 0.0000 0.0000 24541.6544 -36512.6121 311.8785 -61054.2665 -36346.1194 311.8855 161.4917 175.7572 350169.0078 3.8691 4.3517 PRESSURE: 43653500 266.673 -220.803 -184.952 -220.803 -94.3488 -70.8736 -184.952 -70.8736 -326.37 GPRESSURE: 43653500 201.192 -243.719 -167.082 -13.3995 34.1081 -81.3455 -198.586 158.508 -364.115 PRESSAVG: 43653500 -41.2513 49.5063 -30.2943 49.5063 2.9812 -6.14516 -30.2943 -6.14516 -32.3615 GPRESSAVG: 43653500 -39.1162 51.7556 -27.8712 50.1999 2.86441 -7.33838 -31.6212 -5.79074 -31.326 TIMING: 43653500 CPU: 46058.8, 0.00930363/step Wall: 46058.8, 0.00930363/step, 16.4015 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43653500 1962.8705 10606.2461 6836.0336 81.2224 -80854.7717 555.5026 0.0000 0.0000 24519.3934 -36293.5031 311.5956 -60812.8965 -36116.2806 312.3340 -51.3488 -42.9383 350829.0078 -23.5439 -22.5259 LDB: ============= START OF LOAD BALANCING ============== 46063.2 LDB: ============== END OF LOAD BALANCING =============== 46063.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46063.2 LDB: ============= START OF LOAD BALANCING ============== 46063.5 LDB: Largest compute 1316 load 0.041407 is 12.6% of average load 0.328433 LDB: Average compute 0.011219 is 3.4% of average load 0.328433 LDB: TIME 46063.5 LOAD: AVG 0.328433 MAX 0.354469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46063.5 LOAD: AVG 0.328433 MAX 0.354469 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46063.5 LOAD: AVG 0.328433 MAX 0.346004 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46063.5 LDB: =============== DONE WITH MIGRATION ================ 46063.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43654000 -436.794 140.972 -52.8966 140.972 273.219 -427.738 -52.8966 -427.738 714.361 GPRESSURE: 43654000 -279.846 49.9046 52.8748 176.384 289.563 -285.44 -126.792 -294.119 602.407 PRESSAVG: 43654000 28.6166 50.3372 -7.23269 50.3372 -22.3579 -21.9359 -7.23269 -21.9359 -5.01634 GPRESSAVG: 43654000 28.4483 49.0526 -7.23265 48.9556 -20.8555 -22.7437 -3.7912 -20.3626 -5.69681 TIMING: 43654000 CPU: 46063.5, 0.009289/step Wall: 46063.5, 0.009289/step, 16.3744 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43654000 1886.7405 10507.7541 6848.0723 89.7970 -81368.0394 654.4609 0.0000 0.0000 24508.3847 -36872.8298 311.4557 -61381.2145 -36691.9388 312.1093 183.5955 204.0414 350430.2563 0.4141 0.6320 PRESSURE: 43654500 -42.8568 -8.00158 135.376 -8.00158 -114.703 -266.722 135.376 -266.722 -43.721 GPRESSURE: 43654500 0.267285 -226.252 242.057 155.256 -185.879 -287.061 283.473 -88.6071 -5.34634 PRESSAVG: 43654500 47.3372 20.6496 21.114 20.6496 13.4222 -29.278 21.114 -29.278 24.4127 GPRESSAVG: 43654500 47.9521 19.2782 20.7724 23.4792 11.5019 -27.1438 20.6753 -31.1383 24.6577 TIMING: 43654500 CPU: 46068.1, 0.00927154/step Wall: 46068.1, 0.00927154/step, 16.3424 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43654500 1848.4870 10325.0598 6876.0846 94.1290 -81115.7281 414.7795 0.0000 0.0000 24500.2498 -37056.9385 311.3524 -61557.1883 -36866.2707 311.5270 -67.0936 -63.6526 350644.0844 28.3907 28.0372 PRESSURE: 43655000 -492.118 22.2768 -545.04 22.2768 -484.015 42.5355 -545.04 42.5355 332.568 GPRESSURE: 43655000 -579.15 41.0304 -343.768 -63.7261 -238.927 -1.09721 -562.654 -47.5481 202.682 PRESSAVG: 43655000 -10.4552 -35.9352 7.63303 -35.9352 39.3208 15.0562 7.63303 15.0562 -21.8765 GPRESSAVG: 43655000 -10.2868 -35.6612 7.48056 -38.8044 39.9624 15.2954 7.51195 15.4905 -24.2287 TIMING: 43655000 CPU: 46072.8, 0.00933804/step Wall: 46072.8, 0.00933804/step, 16.4583 hours remaining, 3901.652344 MB of memory 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 1910.2280 10405.7262 6832.2456 80.1029 -81310.6378 671.3133 0.0000 0.0000 24201.4163 -37209.6055 307.5547 -61411.0218 -37031.2037 309.4496 -214.5216 -205.1315 350552.4858 2.3297 1.8156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43655000 WRITING COORDINATES TO DCD FILE AT STEP 43655000 WRITING COORDINATES TO RESTART FILE AT STEP 43655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43655000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 46078 LDB: ============== END OF LOAD BALANCING =============== 46078 LDB: =============== DONE WITH MIGRATION ================ 46078 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46078.4 LDB: Largest compute 3084 load 0.043274 is 13.2% of average load 0.328481 LDB: Average compute 0.011212 is 3.4% of average load 0.328481 LDB: TIME 46078.4 LOAD: AVG 0.328481 MAX 0.353312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46078.4 LOAD: AVG 0.328481 MAX 0.353312 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46078.4 LOAD: AVG 0.328481 MAX 0.346318 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46078.4 LDB: =============== DONE WITH MIGRATION ================ 46078.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43655500 -388.404 -106.843 -115.885 -106.843 35.8274 195.77 -115.885 195.77 136.859 GPRESSURE: 43655500 -265.857 108.258 -71.8175 -74.9748 42.9059 -9.19301 -54.531 169.892 105.573 PRESSAVG: 43655500 48.5674 -8.40723 -44.7818 -8.40723 -56.133 14.3267 -44.7818 14.3267 -0.61164 GPRESSAVG: 43655500 46.5713 -8.35719 -44.8706 -8.72693 -54.1662 15.2573 -43.1541 13.4391 0.52358 TIMING: 43655500 CPU: 46077.4, 0.00930867/step Wall: 46077.4, 0.00930867/step, 16.4052 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43655500 1882.3288 10363.1642 6899.0778 95.2409 -81363.9705 551.2492 0.0000 0.0000 24195.0272 -37377.8825 307.4736 -61572.9097 -37207.8591 308.4021 -71.9056 -39.1259 350340.4059 -2.7257 -2.3571 PRESSURE: 43656000 -171.684 0.874507 -232.108 0.874507 71.318 52.6435 -232.108 52.6435 112.557 GPRESSURE: 43656000 -333.079 26.5671 -346.643 109.417 233.647 36.6582 -103.647 56.0186 163.763 PRESSAVG: 43656000 17.578 17.1334 12.2731 17.1334 -24.7192 -47.0125 12.2731 -47.0125 -12.9827 GPRESSAVG: 43656000 16.0555 18.9796 12.2179 17.5247 -24.9203 -46.9733 11.9818 -48.0146 -11.6374 TIMING: 43656000 CPU: 46082.1, 0.00927273/step Wall: 46082.1, 0.00927273/step, 16.3406 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43656000 1879.0459 10333.9580 6826.6941 100.9593 -81086.3000 445.3363 0.0000 0.0000 24545.6051 -36954.7013 311.9287 -61500.3064 -36780.3217 309.4623 4.0637 21.4436 351318.7817 -6.7080 -6.8341 PRESSURE: 43656500 97.8956 24.9482 270.543 24.9482 107.747 -192.866 270.543 -192.866 452.664 GPRESSURE: 43656500 181.617 -55.7415 333.623 197.091 159.11 -79.8074 100.349 -81.385 336.751 PRESSAVG: 43656500 20.8569 145.143 -17.0829 145.143 -57.386 37.5914 -17.0829 37.5914 -5.96549 GPRESSAVG: 43656500 21.8324 144.598 -17.9125 144.085 -58.7129 37.8507 -15.9667 38.6255 -5.14827 TIMING: 43656500 CPU: 46086.7, 0.00924692/step Wall: 46086.7, 0.00924691/step, 16.2938 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43656500 1898.7878 10501.4043 6843.7893 86.6684 -81591.2921 797.9796 0.0000 0.0000 24349.1035 -37113.5592 309.4316 -61462.6627 -36936.3312 309.9528 219.4357 225.8257 350388.2108 -14.1649 -14.0096 LDB: ============= START OF LOAD BALANCING ============== 46092.9 LDB: ============== END OF LOAD BALANCING =============== 46092.9 LDB: =============== DONE WITH MIGRATION ================ 46092.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46093.2 LDB: Largest compute 1140 load 0.041918 is 12.7% of average load 0.329597 LDB: Average compute 0.011246 is 3.4% of average load 0.329597 LDB: TIME 46093.2 LOAD: AVG 0.329597 MAX 0.356671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46093.2 LOAD: AVG 0.329597 MAX 0.356671 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46093.2 LOAD: AVG 0.329597 MAX 0.347168 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46093.2 LDB: =============== DONE WITH MIGRATION ================ 46093.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43657000 19.4332 270.345 -4.19415 270.345 210.675 -46.9265 -4.19415 -46.9265 648.844 GPRESSURE: 43657000 55.4238 289.568 32.556 172.07 221.009 10.0635 40.4624 107.234 690.204 PRESSAVG: 43657000 -37.3237 16.2632 -34.9687 16.2632 -5.15423 27.5766 -34.9687 27.5766 -5.90313 GPRESSAVG: 43657000 -37.2796 16.1496 -36.2124 15.8774 -5.33664 27.7075 -31.7108 26.8288 -6.28697 TIMING: 43657000 CPU: 46091.3, 0.00928654/step Wall: 46091.3, 0.00928654/step, 16.3624 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43657000 1855.9777 10432.1755 6806.5529 96.6474 -81407.0660 716.5293 0.0000 0.0000 24401.5286 -37097.6546 310.0978 -61499.1832 -36918.5573 309.6768 292.9838 322.2123 349387.4659 -16.1270 -16.3011 PRESSURE: 43657500 272.28 126.699 7.21041 126.699 -122.842 25.0485 7.21041 25.0485 1.2264 GPRESSURE: 43657500 289.707 29.948 70.2424 188.43 -122.239 113.113 34.6764 -55.0298 28.3511 PRESSAVG: 43657500 1.84011 66.0194 -12.1504 66.0194 20.1851 -45.7234 -12.1504 -45.7234 -22.9469 GPRESSAVG: 43657500 4.01101 65.6908 -10.4499 66.6993 17.631 -45.7339 -14.22 -47.3173 -22.0167 TIMING: 43657500 CPU: 46096, 0.00927208/step Wall: 46096, 0.00927208/step, 16.3356 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43657500 1845.0678 10434.5074 6837.1760 92.7145 -81472.8770 402.3869 0.0000 0.0000 24268.8065 -37592.2179 308.4112 -61861.0244 -37411.1854 309.2343 50.2215 65.2729 348701.7933 -0.3072 -0.1249 PRESSURE: 43658000 252.22 -36.1224 -41.2715 -36.1224 105.987 104.656 -41.2715 104.656 -159.148 GPRESSURE: 43658000 195.244 -113.073 39.3689 112.145 161.936 25.9944 -89.2843 89.1131 -74.7299 PRESSAVG: 43658000 -11.8803 57.6672 -49.8282 57.6672 60.2079 -14.5701 -49.8282 -14.5701 18.2854 GPRESSAVG: 43658000 -9.84946 57.4408 -51.9086 56.8548 63.419 -12.7439 -50.2772 -14.0994 18.2108 TIMING: 43658000 CPU: 46100.6, 0.00927392/step Wall: 46100.6, 0.00927392/step, 16.3376 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43658000 1862.7162 10302.5751 6869.6561 90.5735 -81660.2357 637.1013 0.0000 0.0000 24245.0264 -37652.5870 308.1090 -61897.6134 -37473.1048 307.6251 66.3530 94.1500 349441.6913 22.2044 23.9268 PRESSURE: 43658500 -92.2057 47.2639 -181.618 47.2639 158.894 5.51564 -181.618 5.51564 227.967 GPRESSURE: 43658500 -30.1101 151.673 -210.868 67.4399 182.837 -7.83364 -297.165 58.9621 218.697 PRESSAVG: 43658500 -60.2195 41.9526 -36.4881 41.9526 35.9598 22.2831 -36.4881 22.2831 20.4395 GPRESSAVG: 43658500 -62.0226 41.2988 -34.6931 42.8671 38.2423 22.0615 -35.5034 23.0756 20.1698 TIMING: 43658500 CPU: 46105.2, 0.00921919/step Wall: 46105.2, 0.00921919/step, 16.2399 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43658500 1906.9560 10465.3293 6820.7771 103.5171 -81561.7830 694.5662 0.0000 0.0000 24273.5760 -37297.0613 308.4718 -61570.6373 -37112.4863 309.0835 98.2184 123.8080 349852.5057 -1.2734 -1.2035 LDB: ============= START OF LOAD BALANCING ============== 46107.7 LDB: ============== END OF LOAD BALANCING =============== 46107.7 LDB: =============== DONE WITH MIGRATION ================ 46107.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46108.1 LDB: Largest compute 3083 load 0.042681 is 13.0% of average load 0.329385 LDB: Average compute 0.011228 is 3.4% of average load 0.329385 LDB: TIME 46108.1 LOAD: AVG 0.329385 MAX 0.350421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46108.1 LOAD: AVG 0.329385 MAX 0.350421 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46108.1 LOAD: AVG 0.329385 MAX 0.347199 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46108.1 LDB: =============== DONE WITH MIGRATION ================ 46108.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43659000 -136.621 -318.096 -250.846 -318.096 -306.098 -287.974 -250.846 -287.974 442.155 GPRESSURE: 43659000 -83.4691 -318.583 -220.707 -312.773 -237.225 -351.576 -154.205 -16.3124 313.933 PRESSAVG: 43659000 -57.135 93.0403 -14.1833 93.0403 39.4412 -67.9964 -14.1833 -67.9964 14.2854 GPRESSAVG: 43659000 -56.4132 91.7942 -17.3082 94.2316 39.8497 -67.7335 -13.5639 -67.5107 14.9167 TIMING: 43659000 CPU: 46109.9, 0.00927582/step Wall: 46109.9, 0.00927582/step, 16.3383 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43659000 1917.9510 10390.1369 6886.4364 84.8162 -81469.0930 557.4014 0.0000 0.0000 24493.1318 -37139.2194 311.2619 -61632.3511 -36955.1540 309.8605 -0.1879 -2.2539 349458.9934 -1.1361 -0.5489 PRESSURE: 43659500 847.984 -219.668 -81.6337 -219.668 617.573 -257.361 -81.6337 -257.361 581.175 GPRESSURE: 43659500 725.691 28.1838 12.2033 -353.159 736 -188.813 -132.532 -89.2933 597.354 PRESSAVG: 43659500 2.82668 20.4634 27.934 20.4634 8.29309 -9.02501 27.934 -9.02501 -17.2147 GPRESSAVG: 43659500 1.7669 21.1598 28.4691 19.4879 8.81124 -9.26482 28.3871 -8.30464 -16.9533 TIMING: 43659500 CPU: 46114.5, 0.0092764/step Wall: 46114.5, 0.0092764/step, 16.3381 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43659500 1929.1532 10307.6785 6845.4175 86.9057 -81271.1523 660.9661 0.0000 0.0000 24410.4534 -37030.5779 310.2112 -61441.0314 -36852.3358 310.9349 682.2440 686.3480 350049.7538 -2.0316 -2.1251 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 -45.2332 174.411 -28.7901 174.411 -177.415 164.187 -28.7901 164.187 -571.058 GPRESSURE: 43660000 -94.6048 210.268 -143.268 293.356 -140.041 282.703 200.602 144.971 -508.108 PRESSAVG: 43660000 -37.3655 -22.6722 -51.464 -22.6722 -9.94874 29.9652 -51.464 29.9652 -8.24082 GPRESSAVG: 43660000 -37.3444 -23.7553 -50.7046 -22.8186 -12.057 32.8675 -51.1315 28.7545 -7.35593 TIMING: 43660000 CPU: 46119.1, 0.00927194/step Wall: 46119.1, 0.00927194/step, 16.3289 hours remaining, 3901.652344 MB of memory 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 1948.4437 10472.5756 6818.0509 86.6378 -81518.0848 747.5076 0.0000 0.0000 24336.4823 -37108.3869 309.2712 -61444.8692 -36928.4802 309.8321 -264.5687 -247.5844 351387.4319 -18.5184 -18.9191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43660000 LDB: ============= START OF LOAD BALANCING ============== 46122.5 LDB: ============== END OF LOAD BALANCING =============== 46122.5 LDB: =============== DONE WITH MIGRATION ================ 46122.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46122.9 LDB: Largest compute 590 load 0.042412 is 12.9% of average load 0.328896 LDB: Average compute 0.011207 is 3.4% of average load 0.328896 LDB: TIME 46122.9 LOAD: AVG 0.328896 MAX 0.353287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46122.9 LOAD: AVG 0.328896 MAX 0.353287 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46122.9 LOAD: AVG 0.328896 MAX 0.346567 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46122.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46122.9 PRESSURE: 43660500 -179.346 -311.97 28.0065 -311.97 479.907 -499.841 28.0065 -499.841 -11.5605 GPRESSURE: 43660500 -225.465 -214.141 61.6394 -251.083 462.698 -381.344 -2.92119 -517.074 38.7826 PRESSAVG: 43660500 -61.4386 20.4783 -16.9553 20.4783 8.14155 15.7796 -16.9553 15.7796 -24.8028 GPRESSAVG: 43660500 -62.0048 18.8036 -15.6915 20.6921 9.39881 14.8276 -17.3218 14.7047 -23.6402 TIMING: 43660500 CPU: 46123.8, 0.00931492/step Wall: 46123.8, 0.00931491/step, 16.4033 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43660500 1882.8878 10487.8167 6808.8321 91.1548 -81422.8638 659.3957 0.0000 0.0000 24301.9856 -37190.7911 308.8328 -61492.7767 -37011.7142 308.9472 96.3334 92.0052 349738.5311 -26.0333 -25.4154 PRESSURE: 43661000 -248.138 317.811 6.74446 317.811 -287.313 125.771 6.74446 125.771 -143.14 GPRESSURE: 43661000 -206.009 165.06 60.4946 297.33 -276.071 147.378 -65.6605 68.6691 -3.6591 PRESSAVG: 43661000 4.43509 12.2301 -19.0213 12.2301 3.24871 -8.27894 -19.0213 -8.27894 -11.5235 GPRESSAVG: 43661000 7.39935 13.7842 -19.6049 12.2028 2.44253 -9.50383 -18.3971 -9.33235 -11.5942 TIMING: 43661000 CPU: 46128.4, 0.00924054/step Wall: 46128.4, 0.00924055/step, 16.2711 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43661000 1903.2251 10573.0167 6818.3846 96.7773 -81653.5943 659.2538 0.0000 0.0000 24601.7192 -37001.2177 312.6418 -61602.9369 -36833.4359 309.9612 -226.1971 -161.9129 349871.2017 -1.2799 -0.5841 PRESSURE: 43661500 -488.981 7.65682 -40.9574 7.65682 -225.544 -311.207 -40.9574 -311.207 -850.808 GPRESSURE: 43661500 -396.52 22.6901 -39.4469 -14.0661 -318.358 -337.86 43.0647 -306.994 -841.865 PRESSAVG: 43661500 -26.7416 8.71149 -8.62147 8.71149 21.9608 29.9957 -8.62147 29.9957 14.6002 GPRESSAVG: 43661500 -26.7235 8.39032 -7.67534 8.50688 20.4433 30.3008 -10.5767 30.1522 17.0645 TIMING: 43661500 CPU: 46133, 0.009273/step Wall: 46133, 0.00927299/step, 16.3269 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43661500 1965.5941 10508.1157 6843.4495 88.6177 -81398.3821 697.3295 0.0000 0.0000 24255.0954 -37040.1802 308.2369 -61295.2756 -36860.7841 310.9678 -521.7776 -518.9142 351046.6945 3.2731 3.5947 LDB: ============= START OF LOAD BALANCING ============== 46137.4 LDB: ============== END OF LOAD BALANCING =============== 46137.4 LDB: =============== DONE WITH MIGRATION ================ 46137.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46137.7 LDB: Largest compute 3084 load 0.043727 is 13.3% of average load 0.329591 LDB: Average compute 0.011217 is 3.4% of average load 0.329591 LDB: TIME 46137.7 LOAD: AVG 0.329591 MAX 0.352111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46137.8 LOAD: AVG 0.329591 MAX 0.352111 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46137.8 LOAD: AVG 0.329591 MAX 0.346424 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46137.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46137.8 PRESSURE: 43662000 173.873 -173.863 -146.756 -173.863 255.906 67.7681 -146.756 67.7681 70.3791 GPRESSURE: 43662000 112.122 -125.257 -250.191 -213.449 354.893 143.812 -318.856 -33.174 107.452 PRESSAVG: 43662000 -37.3441 9.02099 -16.9772 9.02099 10.0543 -5.30497 -16.9772 -5.30497 -17.3861 GPRESSAVG: 43662000 -36.2418 9.6519 -16.2747 11.0364 10.7384 -4.93269 -16.8874 -4.76246 -16.8278 TIMING: 43662000 CPU: 46137.7, 0.00931155/step Wall: 46137.7, 0.00931155/step, 16.3935 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43662000 1931.8267 10545.7936 6871.7704 85.7801 -81379.9402 680.2988 0.0000 0.0000 24439.7400 -36824.7305 310.5834 -61264.4705 -36650.7087 311.3186 166.7194 191.4890 350366.4403 -14.8920 -14.1104 PRESSURE: 43662500 268.322 407.407 -82.8845 407.407 64.1747 394.136 -82.8845 394.136 -14.516 GPRESSURE: 43662500 191.006 345.215 -67.2566 285.379 113.397 320.285 -16.3409 318.633 85.5898 PRESSAVG: 43662500 -6.20807 28.5191 31.5731 28.5191 -34.124 12.6757 31.5731 12.6757 17.1334 GPRESSAVG: 43662500 -7.88271 27.614 31.0645 28.9377 -36.0026 13.1716 32.6827 12.4271 16.707 TIMING: 43662500 CPU: 46142.3, 0.00919023/step Wall: 46142.3, 0.00919023/step, 16.1786 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43662500 1867.4038 10481.6572 6800.4184 90.2723 -81223.7078 570.7134 0.0000 0.0000 24551.2969 -36861.9458 312.0011 -61413.2427 -36682.9017 310.7324 105.9937 129.9976 351481.7502 -7.7329 -9.0594 PRESSURE: 43663000 -52.1174 -236.339 282.642 -236.339 846.237 -4.74056 282.642 -4.74056 -726.581 GPRESSURE: 43663000 64.9484 -81.939 343.805 -170.51 697.581 -70.6114 52.8715 88.938 -586.886 PRESSAVG: 43663000 -9.62809 29.0261 23.9131 29.0261 -30.5375 5.62813 23.9131 5.62813 -2.88593 GPRESSAVG: 43663000 -11.0007 28.2968 22.7799 27.0355 -32.1318 5.61637 25.0468 5.89629 -3.04387 TIMING: 43663000 CPU: 46146.9, 0.00926029/step Wall: 46146.9, 0.00926029/step, 16.3007 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43663000 1881.9947 10358.1108 6807.2786 89.5944 -81237.8641 650.4025 0.0000 0.0000 24219.1899 -37231.2932 307.7806 -61450.4831 -37054.1857 310.0043 22.5128 58.5477 351063.7445 -14.3505 -15.3921 LDB: ============= START OF LOAD BALANCING ============== 46152.2 LDB: ============== END OF LOAD BALANCING =============== 46152.2 LDB: =============== DONE WITH MIGRATION ================ 46152.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46152.5 LDB: Largest compute 3083 load 0.043043 is 13.1% of average load 0.328411 LDB: Average compute 0.011203 is 3.4% of average load 0.328411 LDB: TIME 46152.5 LOAD: AVG 0.328411 MAX 0.354519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46152.5 LOAD: AVG 0.328411 MAX 0.354519 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46152.5 LOAD: AVG 0.328411 MAX 0.34566 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46152.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46152.5 PRESSURE: 43663500 -334.523 -81.9454 549.854 -81.9454 -164.554 127.877 549.854 127.877 -46.1467 GPRESSURE: 43663500 -368.558 -86.8749 524.266 -132.901 -152.665 113.558 544.992 9.12698 132.418 PRESSAVG: 43663500 15.968 78.8515 -27.3606 78.8515 7.8558 18.676 -27.3606 18.676 -37.7502 GPRESSAVG: 43663500 14.7774 75.7794 -27.6225 80.4468 7.98794 17.8699 -28.0246 20.4031 -38.3339 TIMING: 43663500 CPU: 46151.6, 0.00925416/step Wall: 46151.6, 0.00925416/step, 16.2886 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43663500 1966.4815 10542.8261 6859.5845 91.5716 -81542.6438 711.4442 0.0000 0.0000 24384.2603 -36986.4756 309.8784 -61370.7359 -36815.3078 310.6083 -181.7414 -129.6016 350904.4940 -4.6421 -5.1895 PRESSURE: 43664000 51.1212 -85.7295 247.391 -85.7295 -709.046 59.9044 247.391 59.9044 -328.662 GPRESSURE: 43664000 96.9615 -128.997 166.876 39.6699 -746.2 125.527 270.41 -8.25562 -255.027 PRESSAVG: 43664000 32.1476 -13.7477 -54.9533 -13.7477 -29.5314 -35.9272 -54.9533 -35.9272 3.9888 GPRESSAVG: 43664000 32.1838 -14.2931 -54.0442 -13.4572 -29.2415 -33.1324 -53.7471 -34.9702 2.75827 TIMING: 43664000 CPU: 46156.2, 0.00924967/step Wall: 46156.2, 0.00924967/step, 16.2794 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43664000 1963.4357 10375.0704 6880.1183 103.5606 -81221.5257 333.2899 0.0000 0.0000 24384.5198 -37181.5311 309.8817 -61566.0509 -36995.0506 310.0915 -328.8623 -301.4219 349617.3578 2.2017 1.9002 PRESSURE: 43664500 -147.724 -188.589 -119.812 -188.589 -336.045 84.0426 -119.812 84.0426 -218.105 GPRESSURE: 43664500 -275.833 -65.6965 -175.671 -173.734 -308.486 152.423 -94.9761 374.402 -83.0257 PRESSAVG: 43664500 28.9351 2.93458 -57.0044 2.93458 -9.42024 -1.09461 -57.0044 -1.09461 -1.92929 GPRESSAVG: 43664500 28.9241 3.37421 -56.3704 3.24103 -6.6714 -2.29381 -58.2133 -1.03077 -1.46494 TIMING: 43664500 CPU: 46160.8, 0.00931238/step Wall: 46160.8, 0.00931238/step, 16.3885 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43664500 1978.6265 10440.4785 6858.4774 98.5838 -81330.4496 727.1946 0.0000 0.0000 24329.9413 -36897.1475 309.1881 -61227.0888 -36733.2363 310.1390 -233.9582 -222.4480 349823.3014 5.8619 6.9292 LDB: ============= START OF LOAD BALANCING ============== 46167 LDB: ============== END OF LOAD BALANCING =============== 46167 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46167 LDB: ============= START OF LOAD BALANCING ============== 46167.4 LDB: Largest compute 3084 load 0.042960 is 13.0% of average load 0.329682 LDB: Average compute 0.011209 is 3.4% of average load 0.329682 LDB: TIME 46167.4 LOAD: AVG 0.329682 MAX 0.355869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46167.4 LOAD: AVG 0.329682 MAX 0.355869 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46167.4 LOAD: AVG 0.329682 MAX 0.346972 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46167.4 LDB: =============== DONE WITH MIGRATION ================ 46167.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43665000 WRITING COORDINATES TO RESTART FILE AT STEP 43665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43665000 91.1868 427.503 306.102 427.503 -187.233 -16.784 306.102 -16.784 169.128 GPRESSURE: 43665000 196.263 146.874 595.089 359.275 -189.606 80.051 186.806 54.9321 124.066 PRESSAVG: 43665000 -17.358 21.4531 0.603884 21.4531 -13.7352 -43.557 0.603884 -43.557 2.01723 GPRESSAVG: 43665000 -16.8221 21.9318 1.05029 21.0676 -13.1269 -43.1835 -0.0127388 -43.1981 2.07049 TIMING: 43665000 CPU: 46165.5, 0.0093399/step Wall: 46165.5, 0.0093399/step, 16.4356 hours remaining, 3901.652344 MB of memory 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 1907.7040 10582.6819 6841.7069 95.4846 -81460.3221 658.0331 0.0000 0.0000 24268.8769 -37105.8346 308.4120 -61374.7115 -36924.8508 309.9548 24.3605 43.5744 350871.2385 -9.6920 -9.2928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43665000 PRESSURE: 43665500 652.911 278.069 238.56 278.069 272.637 141.388 238.56 141.388 492.908 GPRESSURE: 43665500 728.258 107.748 222.648 257.689 333.97 202.182 108.626 124.074 410.495 PRESSAVG: 43665500 11.5065 -27.8662 -1.93567 -27.8662 -18.0289 -65.0038 -1.93567 -65.0038 -17.8195 GPRESSAVG: 43665500 10.4818 -26.5697 -1.18933 -28.2801 -17.6006 -64.4224 -2.45721 -66.6515 -17.2493 TIMING: 43665500 CPU: 46170.1, 0.00922405/step Wall: 46170.1, 0.00922405/step, 16.2305 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43665500 1910.0401 10360.0091 6833.2661 90.3283 -81954.2735 1025.3302 0.0000 0.0000 24480.0107 -37255.2890 311.0952 -61735.2997 -37077.5560 309.4983 472.8188 490.9080 350182.0171 -8.1140 -8.1227 PRESSURE: 43666000 -144.52 64.4419 82.2729 64.4419 -48.5582 21.3253 82.2729 21.3253 -14.7326 GPRESSURE: 43666000 -212.181 244.267 33.9345 230.093 161.009 21.3331 145.039 20.5084 -32.868 PRESSAVG: 43666000 3.65229 -31.3976 16.8464 -31.3976 -12.8275 -27.9425 16.8464 -27.9425 -3.48942 GPRESSAVG: 43666000 3.18635 -30.6102 18.7088 -32.3174 -11.8249 -28.2182 14.91 -28.2104 -2.84457 TIMING: 43666000 CPU: 46174.7, 0.00925582/step Wall: 46174.7, 0.00925582/step, 16.2851 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43666000 1919.2925 10505.2189 6861.3181 84.8526 -81589.7151 676.1729 0.0000 0.0000 24405.2762 -37137.5838 310.1454 -61542.8601 -36961.6058 309.3493 -69.2704 -28.0131 349169.6869 -4.2215 -3.8277 PRESSURE: 43666500 -11.1103 191.877 -136.258 191.877 -13.5304 169.077 -136.258 169.077 449.318 GPRESSURE: 43666500 50.6789 1.76941 -136.615 234.655 28.0587 217.741 2.40148 169.582 443.45 PRESSAVG: 43666500 68.7663 19.1423 -10.4573 19.1423 -45.312 -27.7968 -10.4573 -27.7968 -12.7347 GPRESSAVG: 43666500 69.0145 20.6287 -8.95639 20.0505 -44.8031 -28.2144 -10.0643 -28.7943 -11.9268 TIMING: 43666500 CPU: 46179.4, 0.00922407/step Wall: 46179.4, 0.00922407/step, 16.228 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43666500 1911.8764 10401.6677 6812.6681 87.3084 -81444.8670 719.7376 0.0000 0.0000 24248.9577 -37262.6511 308.1589 -61511.6088 -37082.4323 309.6419 141.5592 174.0625 349844.7893 3.5732 4.0948 LDB: ============= START OF LOAD BALANCING ============== 46181.8 LDB: ============== END OF LOAD BALANCING =============== 46181.8 LDB: =============== DONE WITH MIGRATION ================ 46181.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46182.2 LDB: Largest compute 3084 load 0.043284 is 13.2% of average load 0.329079 LDB: Average compute 0.011209 is 3.4% of average load 0.329079 LDB: TIME 46182.2 LOAD: AVG 0.329079 MAX 0.354382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46182.2 LOAD: AVG 0.329079 MAX 0.354382 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46182.2 LOAD: AVG 0.329079 MAX 0.346898 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46182.2 LDB: =============== DONE WITH MIGRATION ================ 46182.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43667000 87.3278 -37.0652 106.192 -37.0652 -202.366 -76.6733 106.192 -76.6733 -109.589 GPRESSURE: 43667000 6.97589 78.4721 50.3878 -130.172 -105.996 -121.7 33.2244 -35.4786 -83.1479 PRESSAVG: 43667000 80.7701 5.05939 68.1304 5.05939 -41.5601 2.22348 68.1304 2.22348 3.17811 GPRESSAVG: 43667000 80.8312 4.32755 67.4053 4.84996 -41.7901 1.02879 68.2782 2.26814 1.3246 TIMING: 43667000 CPU: 46184, 0.00929283/step Wall: 46184, 0.00929283/step, 16.3476 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43667000 1921.1582 10520.7840 6847.1934 88.0094 -81543.2156 601.2832 0.0000 0.0000 24429.5850 -37135.2024 310.4543 -61564.7875 -36970.4787 309.0218 -74.8758 -60.7227 349405.4377 14.1294 13.4552 PRESSURE: 43667500 -242.56 -173.819 209.571 -173.819 200.654 -90.2072 209.571 -90.2072 413.969 GPRESSURE: 43667500 -192.771 -288.483 161.484 -269.556 137.928 -94.6729 456.882 32.7688 448.057 PRESSAVG: 43667500 -7.52907 -19.5779 47.0037 -19.5779 10.529 14.1028 47.0037 14.1028 -25.3893 GPRESSAVG: 43667500 -6.67423 -18.2147 45.9985 -20.1828 9.60078 15.6388 45.9291 12.3782 -25.3725 TIMING: 43667500 CPU: 46188.6, 0.0092659/step Wall: 46188.6, 0.0092659/step, 16.299 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43667500 1891.8505 10515.7172 6836.0600 92.2950 -81496.6988 541.9176 0.0000 0.0000 24254.5644 -37364.2941 308.2302 -61618.8585 -37191.5172 309.0622 124.0210 131.0715 349721.2118 -7.4631 -7.4820 PRESSURE: 43668000 447.871 -89.2247 102.109 -89.2247 205.437 128.024 102.109 128.024 311.401 GPRESSURE: 43668000 370.437 -93.0467 128.915 -109.496 373.314 206.375 34.3795 230.259 340.18 PRESSAVG: 43668000 -55.8861 -23.9909 59.8644 -23.9909 36.151 4.61494 59.8644 4.61494 -9.34558 GPRESSAVG: 43668000 -56.9585 -25.9886 60.4286 -23.2508 36.4196 5.1823 60.1638 5.70697 -9.91483 TIMING: 43668000 CPU: 46193.3, 0.00930319/step Wall: 46193.3, 0.00930319/step, 16.3633 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43668000 1909.4855 10466.0707 6822.2817 89.0284 -81553.7688 629.8091 0.0000 0.0000 24400.2904 -37236.8030 310.0821 -61637.0934 -37063.5773 309.9962 321.5695 361.3102 348726.8068 -9.6936 -10.1513 LDB: ============= START OF LOAD BALANCING ============== 46196.7 LDB: ============== END OF LOAD BALANCING =============== 46196.7 LDB: =============== DONE WITH MIGRATION ================ 46196.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46197.1 LDB: Largest compute 1184 load 0.041464 is 12.6% of average load 0.328857 LDB: Average compute 0.011236 is 3.4% of average load 0.328857 LDB: TIME 46197.1 LOAD: AVG 0.328857 MAX 0.354125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46197.1 LOAD: AVG 0.328857 MAX 0.354125 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46197.1 LOAD: AVG 0.328857 MAX 0.346549 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46197.1 LDB: =============== DONE WITH MIGRATION ================ 46197.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43668500 871.592 -99.2818 160.815 -99.2818 606.081 -65.4289 160.815 -65.4289 -217.923 GPRESSURE: 43668500 693.286 -130.548 194.629 -70.9887 659.934 -116.25 -27.4864 -62.5702 -72.6472 PRESSAVG: 43668500 18.9239 71.22 41.9911 71.22 0.323487 22.3016 41.9911 22.3016 -20.5022 GPRESSAVG: 43668500 20.0229 72.2173 43.0416 70.7704 -0.525811 22.15 42.1764 21.6941 -21.1775 TIMING: 43668500 CPU: 46197.9, 0.00928286/step Wall: 46197.9, 0.00928286/step, 16.3262 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43668500 1905.3676 10387.6093 6823.8600 92.1878 -81758.7436 800.6152 0.0000 0.0000 24389.2606 -37359.8431 309.9419 -61749.1037 -37187.2144 309.9326 419.9167 426.8578 348762.0113 -0.4183 -0.5601 PRESSURE: 43669000 -298.501 -167.222 156.323 -167.222 -175.675 -15.4707 156.323 -15.4707 21.711 GPRESSURE: 43669000 -136.005 -203.536 202.129 -212.032 -188.146 90.925 39.8538 -127.472 -65.05 PRESSAVG: 43669000 -51.7524 -15.3834 7.30295 -15.3834 -1.77606 -18.7341 7.30295 -18.7341 -20.1311 GPRESSAVG: 43669000 -52.9917 -15.0067 5.67421 -16.1281 -1.91815 -18.9652 9.09105 -18.6574 -19.2113 TIMING: 43669000 CPU: 46202.6, 0.00928948/step Wall: 46202.6, 0.00928948/step, 16.3366 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43669000 1910.6601 10489.9504 6829.1036 86.8925 -81331.1425 446.0653 0.0000 0.0000 24264.0684 -37304.4021 308.3509 -61568.4705 -37129.9014 309.4744 -150.8218 -129.7337 349806.7824 -24.5532 -24.7071 PRESSURE: 43669500 -254.415 147.414 -344.68 147.414 212.031 775.29 -344.68 775.29 -362.405 GPRESSURE: 43669500 -194.827 171.831 -497.626 163.064 142.209 604.133 -146.1 647.002 -315.161 PRESSAVG: 43669500 11.1749 25.3534 -13.9144 25.3534 -28.086 31.9368 -13.9144 31.9368 -1.91042 GPRESSAVG: 43669500 11.6415 25.5901 -11.2469 25.7919 -27.0413 31.545 -14.5648 33.1806 -1.76902 TIMING: 43669500 CPU: 46207.2, 0.00924552/step Wall: 46207.2, 0.00924552/step, 16.258 hours remaining, 3901.652344 MB of memory in use. ENERGY: 43669500 1877.7687 10453.8225 6883.9215 89.5433 -81895.4036 871.9517 0.0000 0.0000 24267.2097 -37451.1860 308.3909 -61718.3957 -37271.9584 309.2831 -134.9298 -122.5929 348738.1877 -6.2738 -5.7229 LDB: ============= START OF LOAD BALANCING ============== 46211.5 LDB: ============== END OF LOAD BALANCING =============== 46211.5 LDB: =============== DONE WITH MIGRATION ================ 46211.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46211.9 LDB: Largest compute 3084 load 0.044919 is 13.6% of average load 0.330555 LDB: Average compute 0.011272 is 3.4% of average load 0.330555 LDB: TIME 46211.9 LOAD: AVG 0.330555 MAX 0.361159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.65 MB LDB: TIME 46211.9 LOAD: AVG 0.330555 MAX 0.361159 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: TIME 46211.9 LOAD: AVG 0.330555 MAX 0.348052 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.65 MB LDB: ============== END OF LOAD BALANCING =============== 46211.9 LDB: =============== DONE WITH MIGRATION ================ 46211.9 Info: useSync: 1 useProxySync: 0 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 -773.324 -327.768 -21.102 -327.768 -742.511 -135.568 -21.102 -135.568 -197.826 GPRESSURE: 43670000 -715.347 -366.682 -27.2452 -179.997 -808.314 -144.138 142.248 -220.69 -84.8582 PRESSAVG: 43670000 -19.9867 35.275 23.5264 35.275 3.67415 20.325 23.5264 20.325 -18.6014 GPRESSAVG: 43670000 -20.542 32.7793 23.6759 37.0685 2.48554 20.1755 23.3232 20.4842 -19.5719 TIMING: 43670000 CPU: 46211.8, 0.00928967/step Wall: 46211.8, 0.00928967/step, 16.3343 hours remaining, 3901.785156 MB of memory 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 1992.2159 10423.6745 6840.6982 95.7190 -81340.6376 354.0707 0.0000 0.0000 24259.2503 -37375.0090 308.2897 -61634.2593 -37197.5946 309.2316 -571.2203 -536.1731 349528.2659 -11.6380 -12.5428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43670000 PRESSURE: 43670500 -517.005 -132.926 -90.6553 -132.926 -497.903 -332.719 -90.6553 -332.719 342.54 GPRESSURE: 43670500 -472.564 -78.9249 -199.325 -44.8311 -367.551 -304.047 -71.148 -321.704 272.816 PRESSAVG: 43670500 7.86486 25.6196 2.92078 25.6196 2.20047 3.01204 2.92078 3.01204 -7.01948 GPRESSAVG: 43670500 5.80111 25.4034 2.36079 24.8674 1.82496 2.68774 3.29395 3.40969 -6.57186 TIMING: 43670500 CPU: 46216.5, 0.00921221/step Wall: 46216.5, 0.00921221/step, 16.1968 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43670500 1953.5475 10533.9760 6895.4744 91.0203 -81226.9439 370.3282 0.0000 0.0000 24143.4526 -37239.1449 306.8181 -61382.5975 -37066.3928 309.6218 -224.1226 -189.0996 350069.0894 1.0153 0.3514 PRESSURE: 43671000 -652.875 -6.04878 -361.147 -6.04878 -270.656 110.446 -361.147 110.446 -425.367 GPRESSURE: 43671000 -621.493 104.312 -350.768 -142.261 -291.966 165 -183.762 9.33962 -410.203 PRESSAVG: 43671000 -18.696 18.4905 -40.2979 18.4905 -0.897362 36.2058 -40.2979 36.2058 -28.0727 GPRESSAVG: 43671000 -19.0727 19.1156 -36.6557 19.5354 -0.750688 34.1301 -42.8159 35.8444 -27.1172 TIMING: 43671000 CPU: 46221, 0.00917018/step Wall: 46221, 0.00917018/step, 16.1217 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43671000 1945.7077 10369.6674 6766.0238 83.0849 -81155.2095 456.8030 0.0000 0.0000 24413.7343 -37120.1884 310.2529 -61533.9228 -36936.0028 309.6504 -449.6327 -441.2205 351025.9424 -15.8887 -15.6468 LDB: ============= START OF LOAD BALANCING ============== 46226.3 LDB: ============== END OF LOAD BALANCING =============== 46226.3 LDB: =============== DONE WITH MIGRATION ================ 46226.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46226.6 LDB: Largest compute 3084 load 0.043885 is 13.3% of average load 0.329581 LDB: Average compute 0.011239 is 3.4% of average load 0.329581 LDB: TIME 46226.6 LOAD: AVG 0.329581 MAX 0.354415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46226.6 LOAD: AVG 0.329581 MAX 0.354415 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46226.6 LOAD: AVG 0.329581 MAX 0.347082 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46226.7 LDB: =============== DONE WITH MIGRATION ================ 46226.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43671500 110.81 468.862 296.914 468.862 -459.606 -441.872 296.914 -441.872 -173.755 GPRESSURE: 43671500 85.0048 514.157 228.533 307.709 -331.482 -481.549 288.911 -316.631 -180.208 PRESSAVG: 43671500 46.3774 30.9892 94.0679 30.9892 -19.0542 -16.5324 94.0679 -16.5324 -24.5878 GPRESSAVG: 43671500 47.5725 31.2613 92.4685 30.9259 -19.6803 -15.5808 94.1139 -15.3498 -24.545 TIMING: 43671500 CPU: 46225.7, 0.00927127/step Wall: 46225.7, 0.00927127/step, 16.2981 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43671500 1943.2248 10475.6587 6856.1918 78.2707 -81458.1911 613.7482 0.0000 0.0000 24372.0465 -37119.0504 309.7231 -61491.0969 -36932.8505 309.6185 -174.1838 -142.2284 349506.0090 0.9118 1.1157 PRESSURE: 43672000 192.356 182.052 44.0931 182.052 -30.8529 178.173 44.0931 178.173 80.1367 GPRESSURE: 43672000 223.199 234.182 43.6719 -0.0025541 -36.9277 415.033 97.7784 76.8269 112.97 PRESSAVG: 43672000 29.5007 21.068 -6.0251 21.068 36.1 13.979 -6.0251 13.979 30.6075 GPRESSAVG: 43672000 27.5698 20.9311 -6.26254 20.5635 37.2775 12.9903 -7.31122 13.938 31.83 TIMING: 43672000 CPU: 46230.3, 0.00925663/step Wall: 46230.3, 0.00925663/step, 16.2711 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43672000 1894.2109 10543.1667 6845.6591 105.8115 -81538.2323 759.2788 0.0000 0.0000 24590.3610 -36799.7442 312.4975 -61390.1052 -36614.6179 311.0083 80.5467 99.7469 351009.8463 32.0694 32.2258 PRESSURE: 43672500 -204.699 -155.336 -183.903 -155.336 -380.579 -236.216 -183.903 -236.216 -345.336 GPRESSURE: 43672500 -308.113 -273.566 -271.828 -4.39595 -192.202 -187.694 -161.196 -13.7944 -374.015 PRESSAVG: 43672500 12.7553 48.8395 -10.0993 48.8395 -6.23653 -3.74319 -10.0993 -3.74319 -33.5269 GPRESSAVG: 43672500 11.5625 47.644 -9.54449 46.9059 -6.53725 -3.40393 -6.54524 -1.51864 -32.276 TIMING: 43672500 CPU: 46234.9, 0.00927883/step Wall: 46234.9, 0.00927882/step, 16.3088 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43672500 1962.4226 10559.6951 6867.7253 84.0879 -81182.3316 595.5162 0.0000 0.0000 24368.3662 -36744.5184 309.6764 -61112.8846 -36561.1649 311.2104 -310.2044 -291.4432 351335.8098 -9.0027 -9.0836 LDB: ============= START OF LOAD BALANCING ============== 46241.1 LDB: ============== END OF LOAD BALANCING =============== 46241.1 LDB: =============== DONE WITH MIGRATION ================ 46241.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46241.5 LDB: Largest compute 454 load 0.044889 is 13.7% of average load 0.328756 LDB: Average compute 0.011240 is 3.4% of average load 0.328756 LDB: TIME 46241.5 LOAD: AVG 0.328756 MAX 0.361233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46241.5 LOAD: AVG 0.328756 MAX 0.361233 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46241.5 LOAD: AVG 0.328756 MAX 0.346631 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46241.5 LDB: =============== DONE WITH MIGRATION ================ 46241.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43673000 722.931 212.23 98.5672 212.23 409.281 -19.0186 98.5672 -19.0186 -31.7155 GPRESSURE: 43673000 739.802 279.45 116.866 221.781 487.459 -103.774 -47.2899 34.3462 -88.1155 PRESSAVG: 43673000 29.4028 42.4901 -5.46952 42.4901 -4.39356 14.0917 -5.46952 14.0917 -6.93246 GPRESSAVG: 43673000 28.9158 43.3502 -4.12216 45.4797 -5.30852 13.6851 -9.17617 14.2369 -8.13723 TIMING: 43673000 CPU: 46239.6, 0.00928876/step Wall: 46239.6, 0.00928876/step, 16.325 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43673000 1884.4291 10495.2287 6934.3258 100.6956 -81477.2022 706.8517 0.0000 0.0000 24540.7854 -36814.8857 311.8675 -61355.6712 -36637.6437 311.6806 366.8321 379.7153 349823.3445 6.0256 5.1567 PRESSURE: 43673500 -188.256 -63.4889 82.0335 -63.4889 -97.0243 281.086 82.0335 281.086 -570.218 GPRESSURE: 43673500 -222.312 -83.6714 252.09 55.3204 -108.466 418.897 -9.29646 187.629 -490.529 PRESSAVG: 43673500 -52.5983 47.7925 9.44387 47.7925 72.4184 -8.35165 9.44387 -8.35165 -14.2668 GPRESSAVG: 43673500 -52.6671 47.663 8.8684 48.9718 73.2365 -7.7944 8.22622 -7.89085 -13.2783 TIMING: 43673500 CPU: 46244.2, 0.00923795/step Wall: 46244.2, 0.00923795/step, 16.2344 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43673500 1946.1486 10432.7464 6897.5570 92.2206 -81483.7074 787.8154 0.0000 0.0000 24243.4159 -37083.8034 308.0885 -61327.2193 -36917.1106 310.9018 -285.1662 -273.7689 350688.3370 1.8511 2.4304 PRESSURE: 43674000 -240.065 -75.6299 172.377 -75.6299 -387.889 -4.25711 172.377 -4.25711 -51.3667 GPRESSURE: 43674000 -105.415 -106.964 135.673 -135.255 -353.55 -75.8747 -24.7867 -29.7596 -227.447 PRESSAVG: 43674000 -51.0014 47.6855 -27.581 47.6855 50.8328 46.0825 -27.581 46.0825 6.16511 GPRESSAVG: 43674000 -50.379 47.1818 -26.3697 47.3426 51.0952 45.9122 -26.3592 47.9335 6.74976 TIMING: 43674000 CPU: 46248.8, 0.0092889/step Wall: 46248.8, 0.00928891/step, 16.3227 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43674000 1952.1931 10532.5708 6854.0892 79.0446 -81347.1447 618.1070 0.0000 0.0000 24479.2023 -36831.9376 311.0849 -61311.1398 -36653.8823 310.2310 -226.4401 -228.8038 350145.3595 1.9988 2.4887 PRESSURE: 43674500 -73.3383 -134.172 -79.3338 -134.172 176.84 -125.715 -79.3338 -125.715 -252.132 GPRESSURE: 43674500 -38.4636 -129.775 -158.536 9.75824 135.119 -15.1564 93.5454 -100.24 -202.953 PRESSAVG: 43674500 -31.3483 11.9411 -38.3368 11.9411 14.7624 81.5713 -38.3368 81.5713 -33.633 GPRESSAVG: 43674500 -30.2034 10.1541 -38.826 12.7123 17.5011 79.6377 -37.4313 81.6399 -33.6208 TIMING: 43674500 CPU: 46253.5, 0.00927536/step Wall: 46253.5, 0.00927536/step, 16.2976 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43674500 1924.2126 10576.2810 6859.7544 78.3261 -81278.1214 692.6021 0.0000 0.0000 24633.1973 -36513.7478 313.0419 -61146.9452 -36341.0304 311.6544 -49.5432 -35.4327 351837.3726 -16.7397 -15.4410 LDB: ============= START OF LOAD BALANCING ============== 46255.9 LDB: ============== END OF LOAD BALANCING =============== 46255.9 LDB: =============== DONE WITH MIGRATION ================ 46255.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46256.3 LDB: Largest compute 732 load 0.041687 is 12.7% of average load 0.328114 LDB: Average compute 0.011203 is 3.4% of average load 0.328114 LDB: TIME 46256.3 LOAD: AVG 0.328114 MAX 0.351682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46256.3 LOAD: AVG 0.328114 MAX 0.351682 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46256.3 LOAD: AVG 0.328114 MAX 0.345892 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46256.3 LDB: =============== DONE WITH MIGRATION ================ 46256.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43675000 -517.534 -176.493 -127.732 -176.493 -303.508 -161.268 -127.732 -161.268 -501.604 GPRESSURE: 43675000 -464.009 -182.849 -142.203 2.42061 -351.769 -278.228 -91.3014 -46.4744 -456.486 PRESSAVG: 43675000 -32.7806 27.1464 -8.88265 27.1464 50.8179 6.15788 -8.88265 6.15788 3.03702 GPRESSAVG: 43675000 -32.6769 27.318 -7.23148 26.9319 52.0306 6.51247 -9.79057 4.55483 2.5888 TIMING: 43675000 CPU: 46258.1, 0.00928438/step Wall: 46258.1, 0.00928438/step, 16.3121 hours remaining, 3901.785156 MB of memory 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 1946.5031 10343.6545 6834.3403 83.1760 -81330.5770 619.6049 0.0000 0.0000 24380.4695 -37122.8286 309.8302 -61503.2982 -36953.2594 310.5638 -440.8820 -424.0882 350695.2289 7.0248 7.3142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43675000 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: 43675500 177.436 141.633 27.503 141.633 122.747 105.035 27.503 105.035 341.291 GPRESSURE: 43675500 301.299 192.184 179.418 133.869 141.149 51.0445 -39.4694 73.51 207.605 PRESSAVG: 43675500 19.0655 -17.5806 26.5135 -17.5806 54.0575 -23.2171 26.5135 -23.2171 19.7933 GPRESSAVG: 43675500 17.6169 -17.8112 25.5861 -17.5361 55.1664 -25.0305 25.775 -23.8011 17.9609 TIMING: 43675500 CPU: 46262.8, 0.0093548/step Wall: 46262.8, 0.0093548/step, 16.4346 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43675500 1894.5728 10516.8091 6880.7353 113.3752 -81728.8378 766.7059 0.0000 0.0000 24310.6883 -37245.9512 308.9434 -61556.6395 -37074.1684 308.7803 213.8244 216.6843 350164.5428 30.9721 30.2481 PRESSURE: 43676000 298.895 37.4823 122.185 37.4823 -265.525 83.0362 122.185 83.0362 -287.893 GPRESSURE: 43676000 336.128 98.1657 95.7963 112.831 -228.357 -30.4088 253.651 46.3852 -316.046 PRESSAVG: 43676000 6.20196 10.1564 4.65572 10.1564 127.226 49.8556 4.65572 49.8556 12.6383 GPRESSAVG: 43676000 7.46458 10.4385 4.81375 10.6217 125.236 48.9653 4.91608 48.5805 13.7072 TIMING: 43676000 CPU: 46267.5, 0.00935729/step Wall: 46267.5, 0.00935729/step, 16.4376 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43676000 1908.9680 10435.5377 6825.4328 85.4456 -81283.9059 524.9133 0.0000 0.0000 24527.5525 -36976.0559 311.6993 -61503.6085 -36793.2211 309.9887 -84.8409 -69.4250 348746.7741 48.6887 48.8025 LDB: ============= START OF LOAD BALANCING ============== 46270.9 LDB: ============== END OF LOAD BALANCING =============== 46270.9 LDB: =============== DONE WITH MIGRATION ================ 46270.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46271.2 LDB: Largest compute 3083 load 0.043652 is 13.3% of average load 0.329236 LDB: Average compute 0.011259 is 3.4% of average load 0.329236 LDB: TIME 46271.2 LOAD: AVG 0.329236 MAX 0.356576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46271.2 LOAD: AVG 0.329236 MAX 0.356576 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46271.2 LOAD: AVG 0.329236 MAX 0.346772 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46271.2 LDB: =============== DONE WITH MIGRATION ================ 46271.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43676500 31.4072 -77.5005 65.0574 -77.5005 393.273 146.798 65.0574 146.798 306.723 GPRESSURE: 43676500 59.548 -55.721 101.829 -216.544 416.01 170.608 94.7383 113.205 279.232 PRESSAVG: 43676500 50.0582 42.0146 -20.9867 42.0146 14.6809 5.8889 -20.9867 5.8889 31.4938 GPRESSAVG: 43676500 51.4022 40.9749 -19.1016 43.7491 14.1599 7.83971 -20.9366 5.48332 30.649 TIMING: 43676500 CPU: 46272.1, 0.00927841/step Wall: 46272.1, 0.00927841/step, 16.2978 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43676500 1915.5313 10390.7880 6831.2237 89.4768 -80992.9016 386.6155 0.0000 0.0000 24307.2474 -37072.0189 308.8997 -61379.2663 -36886.1165 310.2500 243.8011 251.5967 350330.0956 32.0776 32.0704 PRESSURE: 43677000 324.599 285.629 158.913 285.629 -4.25292 4.21551 158.913 4.21551 209.15 GPRESSURE: 43677000 360.597 215.994 181.712 198.174 14.4731 -37.0957 175.934 92.6244 196.79 PRESSAVG: 43677000 23.6152 -42.7517 -45.2232 -42.7517 5.70237 4.35392 -45.2232 4.35392 -23.377 GPRESSAVG: 43677000 23.3369 -44.6269 -44.0532 -41.0965 5.91198 6.06077 -43.9453 4.13591 -22.9076 TIMING: 43677000 CPU: 46276.7, 0.0092127/step Wall: 46276.7, 0.0092127/step, 16.1811 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43677000 1883.9189 10431.7511 6919.4202 99.1424 -80838.9560 381.2676 0.0000 0.0000 24490.4168 -36633.0390 311.2274 -61123.4558 -36455.9850 311.3055 176.4988 190.6199 350169.8924 1.9802 2.1137 PRESSURE: 43677500 66.1034 -182.994 185.036 -182.994 214.564 124.68 185.036 124.68 97.8624 GPRESSURE: 43677500 97.3695 -43.315 68.8207 -172.5 192.134 86.1487 371.643 31.1018 188.229 PRESSAVG: 43677500 2.19626 -26.262 -41.1889 -26.262 -12.1827 24.6471 -41.1889 24.6471 11.752 GPRESSAVG: 43677500 3.16754 -26.409 -42.3842 -25.4244 -13.0658 24.8859 -41.2137 26.48 11.7183 TIMING: 43677500 CPU: 46281.3, 0.00921386/step Wall: 46281.3, 0.00921386/step, 16.1818 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43677500 1860.9618 10497.8415 6877.7803 96.0742 -81082.0126 446.8116 0.0000 0.0000 24502.2434 -36800.2998 311.3777 -61302.5432 -36615.9667 311.9354 126.1765 159.2439 350885.6998 0.5885 0.6067 LDB: ============= START OF LOAD BALANCING ============== 46285.7 LDB: ============== END OF LOAD BALANCING =============== 46285.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46285.7 LDB: ============= START OF LOAD BALANCING ============== 46286 LDB: Largest compute 3084 load 0.043920 is 13.3% of average load 0.329032 LDB: Average compute 0.011195 is 3.4% of average load 0.329032 LDB: TIME 46286 LOAD: AVG 0.329032 MAX 0.352628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46286 LOAD: AVG 0.329032 MAX 0.352628 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46286 LOAD: AVG 0.329032 MAX 0.346868 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46286 LDB: =============== DONE WITH MIGRATION ================ 46286 Info: useSync: 1 useProxySync: 0 PRESSURE: 43678000 223.361 191.306 186.147 191.306 405.977 45.7077 186.147 45.7077 74.855 GPRESSURE: 43678000 196.517 122.384 170.993 125.538 438.868 -22.945 275.219 212.652 127.927 PRESSAVG: 43678000 -17.3995 6.35464 -3.91722 6.35464 41.3875 -19.9368 -3.91722 -19.9368 -17.7687 GPRESSAVG: 43678000 -17.246 4.71297 -2.76684 5.7975 43.1359 -19.1726 -2.24476 -21.5911 -18.8663 TIMING: 43678000 CPU: 46286, 0.00928957/step Wall: 46286, 0.00928957/step, 16.3135 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43678000 1862.4538 10552.1482 6902.5237 98.2612 -81460.3096 620.3645 0.0000 0.0000 24451.5249 -36973.0334 310.7332 -61424.5583 -36802.2141 311.2246 234.7311 254.4375 349165.3436 2.0731 2.3412 PRESSURE: 43678500 124.736 -72.4742 186.863 -72.4742 564.331 296.094 186.863 296.094 203.436 GPRESSURE: 43678500 249.23 44.9051 108.582 -71.8382 536.656 300.541 173.657 292.004 176.535 PRESSAVG: 43678500 26.6857 -47.1115 -21.1925 -47.1115 11.7838 76.6286 -21.1925 76.6286 -26.9391 GPRESSAVG: 43678500 25.8042 -47.9123 -21.5302 -48.3743 12.8793 75.2458 -20.6076 77.0644 -26.7538 TIMING: 43678500 CPU: 46290.6, 0.00924003/step Wall: 46290.6, 0.00924003/step, 16.2252 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43678500 1926.8565 10553.7910 6906.9327 91.9706 -81682.1489 1014.8259 0.0000 0.0000 24315.7239 -36872.0482 309.0074 -61187.7721 -36691.3148 310.2965 297.5015 320.8070 349852.0712 3.8435 3.9765 PRESSURE: 43679000 -98.4369 118.494 -303.523 118.494 -523.206 125.382 -303.523 125.382 585.152 GPRESSURE: 43679000 -10.5813 -111.016 -306.794 38.9972 -547.657 268.406 -157.257 115.413 655.041 PRESSAVG: 43679000 -20.6252 -53.2195 -7.20226 -53.2195 44.556 41.2492 -7.20226 41.2492 1.13717 GPRESSAVG: 43679000 -19.4191 -55.5897 -6.0681 -52.9772 43.8505 42.8027 -8.57929 39.2162 1.26371 TIMING: 43679000 CPU: 46295.2, 0.00921983/step Wall: 46295.2, 0.00921983/step, 16.1885 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43679000 1923.7789 10588.8436 6850.9367 102.0965 -81543.0760 703.0921 0.0000 0.0000 24374.1094 -37000.2188 309.7494 -61374.3282 -36832.2213 311.4012 -12.1634 32.2674 351017.2755 8.3560 8.5650 LDB: ============= START OF LOAD BALANCING ============== 46300.4 LDB: ============== END OF LOAD BALANCING =============== 46300.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46300.4 LDB: ============= START OF LOAD BALANCING ============== 46300.8 LDB: Largest compute 454 load 0.043630 is 13.2% of average load 0.330261 LDB: Average compute 0.011234 is 3.4% of average load 0.330261 LDB: TIME 46300.8 LOAD: AVG 0.330261 MAX 0.356503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46300.8 LOAD: AVG 0.330261 MAX 0.356503 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46300.8 LOAD: AVG 0.330261 MAX 0.34798 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46300.8 LDB: =============== DONE WITH MIGRATION ================ 46300.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43679500 -49.1123 54.4442 -57.9006 54.4442 -105.345 -35.9905 -57.9006 -35.9905 -128.068 GPRESSURE: 43679500 23.2859 -99.9663 -233.656 6.07334 -124.235 -17.2788 -31.6035 -43.4257 -110.611 PRESSAVG: 43679500 -71.2534 -10.2912 -21.0315 -10.2912 50.1738 26.5692 -21.0315 26.5692 4.13914 GPRESSAVG: 43679500 -70.6645 -10.1919 -20.347 -10.9274 49.8275 24.8444 -22.7259 26.0843 2.82755 TIMING: 43679500 CPU: 46299.8, 0.00926616/step Wall: 46299.8, 0.00926616/step, 16.2685 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43679500 1952.9452 10453.2493 6848.9308 93.5346 -81648.0917 785.6583 0.0000 0.0000 24495.2746 -37018.4989 311.2891 -61513.7734 -36835.6684 311.1298 -94.1750 -70.5202 350043.0511 -5.6468 -6.0032 WRITING COORDINATES TO DCD FILE AT STEP 43680000 WRITING COORDINATES TO RESTART FILE AT STEP 43680000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43680000 103.011 -138.528 205.242 -138.528 453.139 -416.874 205.242 -416.874 -14.14 GPRESSURE: 43680000 224.918 -228.933 167.747 -92.7574 423.248 -154.343 158.027 -631.577 -44.5737 PRESSAVG: 43680000 -8.16548 31.7841 63.9961 31.7841 31.1106 11.8465 63.9961 11.8465 -12.633 GPRESSAVG: 43680000 -9.46268 33.2461 62.8208 33.3911 31.4987 14.2434 65.3857 13.5893 -12.1161 TIMING: 43680000 CPU: 46304.5, 0.0093041/step Wall: 46304.5, 0.0093041/step, 16.3339 hours remaining, 3901.785156 MB of memory 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 1900.8897 10449.0976 6876.5321 101.9939 -81453.7791 617.4850 0.0000 0.0000 24385.9132 -37121.8676 309.8994 -61507.7808 -36941.6151 310.1875 180.6699 201.1976 348974.1121 3.4374 3.3066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43680000 WRITING VELOCITIES TO RESTART FILE AT STEP 43680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43680500 -88.2896 96.5211 166.096 96.5211 657.255 -355.617 166.096 -355.617 527.114 GPRESSURE: 43680500 -7.68943 4.75691 186.494 227.828 808.84 -348.638 136.572 -484.656 311.279 PRESSAVG: 43680500 -47.2386 44.4567 15.9838 44.4567 42.9915 -50.034 15.9838 -50.034 -10.649 GPRESSAVG: 43680500 -45.2882 43.5452 12.4676 46.1844 44.2491 -50.3196 17.5415 -51.479 -11.1884 TIMING: 43680500 CPU: 46309.2, 0.00931963/step Wall: 46309.2, 0.00931963/step, 16.3598 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43680500 1878.7890 10452.4844 6857.3209 83.9429 -81728.2142 902.9364 0.0000 0.0000 24290.3042 -37262.4364 308.6843 -61552.7405 -37084.7972 309.8202 365.3598 370.8099 348155.7127 -4.9653 -4.0758 LDB: ============= START OF LOAD BALANCING ============== 46315.3 LDB: ============== END OF LOAD BALANCING =============== 46315.3 LDB: =============== DONE WITH MIGRATION ================ 46315.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46315.7 LDB: Largest compute 1084 load 0.042944 is 13.1% of average load 0.328263 LDB: Average compute 0.011223 is 3.4% of average load 0.328263 LDB: TIME 46315.7 LOAD: AVG 0.328263 MAX 0.351622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46315.7 LOAD: AVG 0.328263 MAX 0.351622 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46315.7 LOAD: AVG 0.328263 MAX 0.346102 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46315.7 LDB: =============== DONE WITH MIGRATION ================ 46315.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43681000 -48.0169 55.7211 -191.823 55.7211 358.254 -433.208 -191.823 -433.208 -131.489 GPRESSURE: 43681000 -207.088 -60.8103 -187.148 111.583 431.917 -349.591 -98.4237 -450.921 60.8528 PRESSAVG: 43681000 -19.9036 71.051 73.4535 71.051 46.1113 -81.0897 73.4535 -81.0897 34.9776 GPRESSAVG: 43681000 -20.4812 72.4221 74.7464 70.6311 48.3098 -80.9547 72.5743 -79.2234 34.2426 TIMING: 43681000 CPU: 46313.8, 0.00933325/step Wall: 46313.8, 0.00933325/step, 16.3824 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43681000 1907.9085 10504.6931 6783.4006 98.6274 -81898.3336 840.4453 0.0000 0.0000 24451.2193 -37312.0393 310.7293 -61763.2587 -37140.6591 309.4850 59.5826 95.2271 349541.5889 20.3951 20.6904 PRESSURE: 43681500 -79.8577 148.964 -403.679 148.964 -44.799 382.033 -403.679 382.033 -540.258 GPRESSURE: 43681500 -45.9235 188.506 -340.223 50.1669 -79.2044 161.23 -271.659 391.359 -556.546 PRESSAVG: 43681500 -55.4877 -2.64675 29.4661 -2.64675 8.59155 -3.10875 29.4661 -3.10875 -37.9552 GPRESSAVG: 43681500 -55.8087 -1.14164 29.4451 -5.02333 9.26325 -4.38677 31.5396 -2.83056 -38.7683 TIMING: 43681500 CPU: 46318.5, 0.00929716/step Wall: 46318.5, 0.00929716/step, 16.3178 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43681500 1899.1105 10385.9170 6814.0624 91.2096 -81629.9940 664.2934 0.0000 0.0000 24429.1771 -37346.2239 310.4492 -61775.4010 -37166.2767 308.9655 -221.6383 -227.2247 351190.2158 -28.2838 -28.4379 PRESSURE: 43682000 233.907 -131.967 -269.305 -131.967 423.489 -186.399 -269.305 -186.399 -278.913 GPRESSURE: 43682000 200.583 52.8699 -336.72 -35.4781 386.75 -247.125 -385.488 -193.047 -128.017 PRESSAVG: 43682000 -4.49722 12.658 -23.3808 12.658 16.7563 -51.3382 -23.3808 -51.3382 33.7452 GPRESSAVG: 43682000 -5.43043 14.4574 -22.7127 13.9949 16.3956 -49.2619 -23.5313 -53.0575 34.6787 TIMING: 43682000 CPU: 46323.1, 0.00927754/step Wall: 46323.1, 0.00927754/step, 16.2821 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43682000 1909.6311 10458.1254 6883.7056 86.4707 -81716.5970 882.9806 0.0000 0.0000 24249.1425 -37246.5412 308.1613 -61495.6837 -37076.6922 309.1157 126.1607 153.1051 349505.3045 15.3348 15.2146 PRESSURE: 43682500 -307.66 -270.305 -118.49 -270.305 31.4629 138.042 -118.49 138.042 110.124 GPRESSURE: 43682500 -181.116 -12.2159 -77.7604 -428.933 89.0174 114.066 -25.9544 43.7079 31.1998 PRESSAVG: 43682500 18.6882 -67.83 -33.8256 -67.83 -0.945311 -1.3773 -33.8256 -1.3773 27.3058 GPRESSAVG: 43682500 18.0516 -68.445 -34.1304 -67.6848 -1.8253 -3.6891 -33.5501 -1.17086 25.7057 TIMING: 43682500 CPU: 46327.7, 0.00926279/step Wall: 46327.7, 0.00926279/step, 16.2549 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43682500 1960.0472 10402.3626 6865.8590 81.2268 -81735.0219 775.4084 0.0000 0.0000 24506.2294 -37143.8885 311.4284 -61650.1180 -36970.0622 310.3204 -55.3577 -20.2995 350174.0875 15.0162 13.9773 LDB: ============= START OF LOAD BALANCING ============== 46330.2 LDB: ============== END OF LOAD BALANCING =============== 46330.2 LDB: =============== DONE WITH MIGRATION ================ 46330.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46330.6 LDB: Largest compute 3084 load 0.042404 is 12.9% of average load 0.328973 LDB: Average compute 0.011198 is 3.4% of average load 0.328973 LDB: TIME 46330.6 LOAD: AVG 0.328973 MAX 0.354946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46330.6 LOAD: AVG 0.328973 MAX 0.354946 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46330.6 LOAD: AVG 0.328973 MAX 0.346734 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46330.6 LDB: =============== DONE WITH MIGRATION ================ 46330.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43683000 -238.363 -179.552 -171.878 -179.552 -478.618 -68.6674 -171.878 -68.6674 -54.5165 GPRESSURE: 43683000 -207.201 -102.252 -122.219 -272.266 -491.149 -67.0288 -295.775 -36.3168 13.7962 PRESSAVG: 43683000 -29.5072 -10.9659 -11.3031 -10.9659 19.2397 21.5094 -11.3031 21.5094 14.1919 GPRESSAVG: 43683000 -28.5907 -9.16446 -10.6247 -12.2155 18.2219 21.5531 -11.3622 22.2232 13.1113 TIMING: 43683000 CPU: 46332.4, 0.00925968/step Wall: 46332.4, 0.00925967/step, 16.2482 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43683000 1943.1725 10420.1573 6834.1640 92.5962 -81015.2395 456.8904 0.0000 0.0000 24240.0817 -37028.1774 308.0461 -61268.2592 -36851.2895 310.3036 -257.1661 -228.1847 351254.8234 1.3081 0.9142 PRESSURE: 43683500 -467.751 -160.211 117.056 -160.211 746.437 -178.44 117.056 -178.44 182.385 GPRESSURE: 43683500 -285.692 -156.918 150.164 -247.266 677.332 -72.8181 19.581 4.41643 101.795 PRESSAVG: 43683500 10.0293 3.76479 9.58309 3.76479 8.36935 5.1952 9.58309 5.1952 10.897 GPRESSAVG: 43683500 8.99093 3.48635 9.97849 4.7576 8.26896 6.37667 9.02123 7.09341 11.2827 TIMING: 43683500 CPU: 46337, 0.00924915/step Wall: 46337, 0.00924915/step, 16.2284 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43683500 1880.8930 10392.7130 6828.9069 84.2822 -81281.6800 653.3390 0.0000 0.0000 24233.8740 -37207.6719 307.9672 -61441.5459 -37041.3422 309.9512 153.6902 164.4784 350085.7531 9.7652 9.5142 PRESSURE: 43684000 113.762 -16.7592 362.4 -16.7592 -555.38 105.949 362.4 105.949 -229.825 GPRESSURE: 43684000 -5.64281 -34.6735 229.479 165.359 -302.719 -40.0222 556.747 229.756 -306.523 PRESSAVG: 43684000 -76.3646 36.5501 3.19208 36.5501 13.4837 -4.56676 3.19208 -4.56676 -11.5763 GPRESSAVG: 43684000 -76.2928 36.754 1.56731 35.7604 12.1919 -3.79789 2.69946 -4.98275 -10.7124 TIMING: 43684000 CPU: 46341.6, 0.00925732/step Wall: 46341.6, 0.00925732/step, 16.2415 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43684000 1978.2558 10476.4743 6842.2767 101.3119 -81188.0289 626.1847 0.0000 0.0000 24380.7958 -36782.7298 309.8343 -61163.5256 -36604.5346 310.2065 -223.8145 -204.9618 351912.7476 -24.8191 -24.9378 LDB: ============= START OF LOAD BALANCING ============== 46345 LDB: ============== END OF LOAD BALANCING =============== 46345 LDB: =============== DONE WITH MIGRATION ================ 46345 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46345.4 LDB: Largest compute 590 load 0.042093 is 12.8% of average load 0.328218 LDB: Average compute 0.011204 is 3.4% of average load 0.328218 LDB: TIME 46345.4 LOAD: AVG 0.328218 MAX 0.351883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46345.4 LOAD: AVG 0.328218 MAX 0.351883 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46345.4 LOAD: AVG 0.328218 MAX 0.345704 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46345.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46345.4 PRESSURE: 43684500 493.911 -9.67297 -117.026 -9.67297 790.371 79.7674 -117.026 79.7674 71.098 GPRESSURE: 43684500 653.647 40.3451 -55.0695 -231.495 620.368 62.0754 -239.778 81.2359 145.918 PRESSAVG: 43684500 -64.7712 6.81672 25.1771 6.81672 102.493 25.0079 25.1771 25.0079 14.3143 GPRESSAVG: 43684500 -63.9362 7.54389 25.1818 7.3454 102.344 25.3588 26.029 24.6787 14.2522 TIMING: 43684500 CPU: 46346.3, 0.0092916/step Wall: 46346.3, 0.0092916/step, 16.3003 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43684500 1888.1416 10413.3964 6846.0101 93.4084 -81800.9369 1016.4295 0.0000 0.0000 24351.7268 -37191.8243 309.4649 -61543.5510 -37013.8008 311.5392 451.7934 473.3108 348791.5742 17.3454 17.5534 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 -504.659 -192.646 -136.847 -192.646 267.33 70.7895 -136.847 70.7895 -279.171 GPRESSURE: 43685000 -386.535 -123.434 -101.606 -3.56731 251.684 -20.5893 8.02168 89.9737 -270.255 PRESSAVG: 43685000 -30.6126 58.6047 -10.2858 58.6047 88.6009 5.30853 -10.2858 5.30853 -0.32119 GPRESSAVG: 43685000 -34.1113 58.4144 -10.263 60.8817 88.7634 4.2193 -10.4152 6.33569 0.674273 TIMING: 43685000 CPU: 46350.9, 0.00922739/step Wall: 46350.9, 0.00922739/step, 16.1864 hours remaining, 3901.785156 MB of memory 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 1896.3097 10275.3115 6864.0124 80.3995 -81630.8704 755.4750 0.0000 0.0000 24373.9826 -37385.3795 309.7477 -61759.3622 -37209.4526 308.8306 -172.1665 -135.0357 349662.6941 19.2224 18.4421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43685000 PRESSURE: 43685500 -102.245 60.7979 1.6953 60.7979 -126.477 201.527 1.6953 201.527 385.46 GPRESSURE: 43685500 -135.678 177.534 -16.7681 -100.256 -123.092 152.209 58.0761 139.228 451.036 PRESSAVG: 43685500 -73.6372 35.7451 -28.6886 35.7451 44.934 77.2373 -28.6886 77.2373 -1.07204 GPRESSAVG: 43685500 -71.5768 34.9946 -27.803 36.3392 44.5888 75.4362 -28.1605 76.0069 -0.586501 TIMING: 43685500 CPU: 46355.5, 0.00925641/step Wall: 46355.5, 0.00925641/step, 16.236 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43685500 1892.2805 10482.6574 6775.7271 88.5825 -81524.7801 536.8756 0.0000 0.0000 24222.8335 -37525.8236 307.8269 -61748.6571 -37340.4990 308.3269 52.2459 64.0887 349445.2711 -9.9251 -9.1915 LDB: ============= START OF LOAD BALANCING ============== 46359.8 LDB: ============== END OF LOAD BALANCING =============== 46359.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46359.8 LDB: ============= START OF LOAD BALANCING ============== 46360.2 LDB: Largest compute 1118 load 0.042821 is 13.0% of average load 0.328972 LDB: Average compute 0.011253 is 3.4% of average load 0.328972 LDB: TIME 46360.2 LOAD: AVG 0.328972 MAX 0.356477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46360.2 LOAD: AVG 0.328972 MAX 0.356477 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46360.2 LOAD: AVG 0.328972 MAX 0.346671 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46360.2 LDB: =============== DONE WITH MIGRATION ================ 46360.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43686000 14.2033 -273.64 230.592 -273.64 156.011 236.802 230.592 236.802 -82.3605 GPRESSURE: 43686000 15.1174 -265.514 142.199 -214.252 173.433 303.609 76.7511 236.785 33.6225 PRESSAVG: 43686000 24.8043 19.9289 -24.8071 19.9289 -1.10575 5.41984 -24.8071 5.41984 3.11027 GPRESSAVG: 43686000 26.108 18.7794 -23.3448 19.6031 -0.323482 6.47224 -24.6747 6.63425 2.77757 TIMING: 43686000 CPU: 46360.1, 0.00923364/step Wall: 46360.1, 0.00923364/step, 16.1948 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43686000 1874.1342 10423.1084 6832.2498 88.9219 -81323.9944 709.9284 0.0000 0.0000 24273.7690 -37121.8828 308.4742 -61395.6518 -36946.5799 309.7832 29.2847 74.0577 351007.5974 8.9363 9.5207 PRESSURE: 43686500 -52.6532 -77.017 -378.087 -77.017 -441.051 -241.048 -378.087 -241.048 218.758 GPRESSURE: 43686500 20.0831 -54.3328 -269.899 59.8958 -386.631 -291.147 -408.825 -252.302 208.034 PRESSAVG: 43686500 -49.1599 32.0637 -14.44 32.0637 21.0164 -47.8714 -14.44 -47.8714 -4.52436 GPRESSAVG: 43686500 -48.5607 32.6176 -12.3826 31.9133 21.9192 -49.8228 -15.0808 -47.409 -5.71068 TIMING: 43686500 CPU: 46364.7, 0.00923012/step Wall: 46364.7, 0.00923013/step, 16.1873 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43686500 1910.8638 10412.5810 6859.9101 86.1122 -81424.0538 577.3676 0.0000 0.0000 24532.8667 -37044.3522 311.7669 -61577.2190 -36850.8465 309.6459 -91.6485 -52.8378 351454.0614 -10.8893 -10.7840 PRESSURE: 43687000 344.576 75.9101 -339.723 75.9101 158.036 -85.0199 -339.723 -85.0199 -670.099 GPRESSURE: 43687000 353.753 34.4764 -338.247 19.695 132.349 -17.2182 -265.042 19.4837 -576.882 PRESSAVG: 43687000 5.6259 19.1909 -63.3595 19.1909 28.4679 41.8833 -63.3595 41.8833 -2.16127 GPRESSAVG: 43687000 4.99074 20.1718 -63.2134 19.9999 28.5527 42.2293 -61.967 41.8492 -0.607194 TIMING: 43687000 CPU: 46369.4, 0.00925176/step Wall: 46369.4, 0.00925176/step, 16.224 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43687000 1875.6934 10448.3575 6913.4521 81.1402 -81553.5962 825.8950 0.0000 0.0000 24277.9303 -37131.1278 308.5271 -61409.0580 -36958.6177 309.8330 -55.8290 -30.2599 351376.9766 10.6442 10.9787 LDB: ============= START OF LOAD BALANCING ============== 46374.6 LDB: ============== END OF LOAD BALANCING =============== 46374.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46374.6 LDB: ============= START OF LOAD BALANCING ============== 46375 LDB: Largest compute 3084 load 0.043686 is 13.3% of average load 0.329490 LDB: Average compute 0.011206 is 3.4% of average load 0.329490 LDB: TIME 46375 LOAD: AVG 0.32949 MAX 0.350322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46375 LOAD: AVG 0.32949 MAX 0.350322 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46375 LOAD: AVG 0.32949 MAX 0.347379 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46375 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46375 PRESSURE: 43687500 167.942 61.4737 255.069 61.4737 190.566 -133.48 255.069 -133.48 -142.546 GPRESSURE: 43687500 261.982 61.2326 148.552 114.061 304.559 -155.677 394.698 -111.647 -251.16 PRESSAVG: 43687500 20.7393 38.6557 44.233 38.6557 -4.71272 0.0847936 44.233 0.0847936 12.4832 GPRESSAVG: 43687500 22.0296 36.8624 43.6376 39.306 -3.03952 1.82384 44.2911 0.117851 10.6361 TIMING: 43687500 CPU: 46374, 0.00924614/step Wall: 46374, 0.00924614/step, 16.2128 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43687500 1861.8961 10520.0434 6896.2417 90.1152 -81547.8555 780.9239 0.0000 0.0000 24216.7105 -37181.9247 307.7491 -61398.6352 -37007.3031 309.0367 71.9872 105.1270 350454.9326 9.5033 9.8754 PRESSURE: 43688000 -483.556 11.5992 53.545 11.5992 16.4425 224.574 53.545 224.574 351.112 GPRESSURE: 43688000 -398.475 35.4076 -4.44199 -32.1701 108.764 158.073 80.7713 336.92 197.633 PRESSAVG: 43688000 -46.1212 -8.16798 -1.93989 -8.16798 76.2284 -28.4802 -1.93989 -28.4802 20.934 GPRESSAVG: 43688000 -47.2958 -8.79948 -1.96346 -10.1799 76.8561 -30.6916 -3.47804 -28.0553 19.8676 TIMING: 43688000 CPU: 46378.6, 0.00924003/step Wall: 46378.6, 0.00924004/step, 16.2009 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43688000 1885.2951 10528.8710 6853.1219 84.7749 -81350.6396 543.8226 0.0000 0.0000 24456.0863 -36998.6677 310.7911 -61454.7540 -36824.6460 310.2858 -38.6673 -30.6930 349460.2514 17.0138 16.4760 PRESSURE: 43688500 -738.636 -121.365 41.8019 -121.365 562.984 -230.786 41.8019 -230.786 124.2 GPRESSURE: 43688500 -537.068 -6.94419 109.82 -156.203 514.667 -180.626 -120.094 -291.987 98.4043 PRESSAVG: 43688500 0.437924 -41.7917 -48.1599 -41.7917 24.8333 45.7434 -48.1599 45.7434 10.5044 GPRESSAVG: 43688500 -1.19366 -40.9685 -46.4359 -43.1574 23.5029 45.9844 -48.3971 44.5281 12.2548 TIMING: 43688500 CPU: 46383.2, 0.00924286/step Wall: 46383.2, 0.00924286/step, 16.2045 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43688500 1833.7261 10511.4892 6839.4847 98.0247 -81421.8168 604.9442 0.0000 0.0000 24494.7621 -37039.3857 311.2826 -61534.1478 -36871.9179 309.9930 -17.1507 25.3345 348525.6424 11.9252 11.5213 LDB: ============= START OF LOAD BALANCING ============== 46389.4 LDB: ============== END OF LOAD BALANCING =============== 46389.4 LDB: =============== DONE WITH MIGRATION ================ 46389.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46389.7 LDB: Largest compute 454 load 0.045858 is 14.0% of average load 0.328021 LDB: Average compute 0.011199 is 3.4% of average load 0.328021 LDB: TIME 46389.7 LOAD: AVG 0.328021 MAX 0.346302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46389.7 LOAD: AVG 0.328021 MAX 0.346302 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46389.7 LOAD: AVG 0.328021 MAX 0.345744 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46389.8 LDB: =============== DONE WITH MIGRATION ================ 46389.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43689000 -179.274 156.404 -97.0501 156.404 180.877 -341.981 -97.0501 -341.981 -359.559 GPRESSURE: 43689000 -88.692 118.49 -88.4413 322.977 243.917 -273.375 -216.501 -299.963 -503.962 PRESSAVG: 43689000 -57.8554 39.4325 -38.9223 39.4325 34.4877 44.7137 -38.9223 44.7137 -6.06305 GPRESSAVG: 43689000 -60.6246 38.7593 -39.0506 39.1619 33.3117 48.0305 -37.0976 43.5043 -6.75726 TIMING: 43689000 CPU: 46387.8, 0.00921897/step Wall: 46387.8, 0.00921897/step, 16.1614 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43689000 1922.3252 10478.8281 6827.3155 80.9159 -81448.1884 701.9384 0.0000 0.0000 24450.0185 -36986.8468 310.7140 -61436.8653 -36821.2638 310.8264 -119.3190 -116.2456 351065.6913 -9.8102 -11.3567 PRESSURE: 43689500 -938.585 31.2692 191.983 31.2692 121.614 219.198 191.983 219.198 -776.73 GPRESSURE: 43689500 -898.372 87.7535 162.497 -83.5565 -11.1555 243.891 -46.754 287.13 -682.541 PRESSAVG: 43689500 31.9247 71.0003 13.8733 71.0003 -1.96897 8.37091 13.8733 8.37091 -4.29576 GPRESSAVG: 43689500 32.7281 71.9242 12.7679 69.48 -3.12384 7.9029 10.95 8.36025 -3.4722 TIMING: 43689500 CPU: 46392.5, 0.00924556/step Wall: 46392.5, 0.00924556/step, 16.2067 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43689500 1939.6607 10380.2992 6898.9385 88.4582 -81209.5159 357.2840 0.0000 0.0000 24413.2281 -37131.6471 310.2465 -61544.8752 -36946.6872 310.1395 -531.2335 -530.6897 352121.6195 8.5533 8.7107 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 -14.4502 -231.969 143.771 -231.969 -335.719 -216.65 143.771 -216.65 -207.096 GPRESSURE: 43690000 0.977002 -250.659 22.9547 -107.357 -189.658 -187.336 268.132 -196.139 -282.093 PRESSAVG: 43690000 73.3123 -2.85354 28.3187 -2.85354 -36.4915 53.9717 28.3187 53.9717 -1.60363 GPRESSAVG: 43690000 74.8797 -3.84912 28.675 -2.89024 -34.8109 54.7647 28.2735 52.5873 -1.50977 TIMING: 43690000 CPU: 46397.1, 0.00924726/step Wall: 46397.1, 0.00924725/step, 16.2084 hours remaining, 3901.785156 MB of memory 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 1902.2894 10497.5182 6891.6473 100.6606 -81081.9716 455.1490 0.0000 0.0000 24486.8554 -36747.8516 311.1821 -61234.7070 -36567.8044 310.7176 -185.7550 -156.9244 351115.9085 11.7391 12.8530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43690000 PRESSURE: 43690500 209.747 83.5874 -105.289 83.5874 82.498 -106.216 -105.289 -106.216 -749.568 GPRESSURE: 43690500 282.036 83.3146 -88.6567 43.0621 16.4356 55.2664 1.92498 -77.9544 -754.382 PRESSAVG: 43690500 -3.30013 49.6712 19.9272 49.6712 -37.3757 -15.9911 19.9272 -15.9911 11.933 GPRESSAVG: 43690500 -1.16347 49.4384 18.3094 48.8524 -38.4944 -14.7354 20.799 -16.8446 12.8494 TIMING: 43690500 CPU: 46401.7, 0.0093029/step Wall: 46401.7, 0.0093029/step, 16.3046 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43690500 1906.6925 10369.1574 6913.9552 93.7244 -81559.6314 604.0715 0.0000 0.0000 24369.8304 -37302.1999 309.6950 -61672.0303 -37127.8462 310.5033 -152.4412 -151.9701 348772.0378 -9.5809 -8.9361 LDB: ============= START OF LOAD BALANCING ============== 46404.2 LDB: ============== END OF LOAD BALANCING =============== 46404.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46404.2 LDB: ============= START OF LOAD BALANCING ============== 46404.6 LDB: Largest compute 3084 load 0.043829 is 13.3% of average load 0.329109 LDB: Average compute 0.011219 is 3.4% of average load 0.329109 LDB: TIME 46404.6 LOAD: AVG 0.329109 MAX 0.35806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46404.6 LOAD: AVG 0.329109 MAX 0.35806 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46404.6 LOAD: AVG 0.329109 MAX 0.346739 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46404.6 LDB: =============== DONE WITH MIGRATION ================ 46404.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43691000 -552.202 70.6949 240.303 70.6949 -805.769 113.958 240.303 113.958 -160.307 GPRESSURE: 43691000 -609.955 -24.5645 228.413 73.0851 -792.459 200.383 105.774 -44.0216 -33.5555 PRESSAVG: 43691000 -28.1752 30.4509 -3.52411 30.4509 -2.63225 36.9434 -3.52411 36.9434 -9.71311 GPRESSAVG: 43691000 -28.8452 31.4689 -3.15516 29.7683 -3.58901 34.5218 -4.38659 35.129 -8.47009 TIMING: 43691000 CPU: 46406.4, 0.00929122/step Wall: 46406.4, 0.00929122/step, 16.2829 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43691000 1904.0282 10459.5157 6832.3975 82.9548 -81602.9169 633.1101 0.0000 0.0000 24370.1108 -37320.7997 309.6985 -61690.9105 -37154.0580 308.4165 -506.0929 -478.6564 350696.5640 -13.5069 -13.6348 PRESSURE: 43691500 342.181 -40.2697 184.643 -40.2697 155.181 79.6805 184.643 79.6805 96.9063 GPRESSURE: 43691500 284.652 87.7751 113.989 -18.76 122.58 70.3559 197.835 115.574 269.34 PRESSAVG: 43691500 -69.9449 54.1855 -0.240684 54.1855 71.3612 0.470279 -0.240684 0.470279 34.1304 GPRESSAVG: 43691500 -71.0233 52.8666 -0.482927 57.075 72.1301 -0.54504 -0.373133 -0.335948 33.2223 TIMING: 43691500 CPU: 46411, 0.00925711/step Wall: 46411, 0.00925711/step, 16.2218 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43691500 1844.8535 10553.9520 6839.0112 76.3616 -81521.3526 769.1350 0.0000 0.0000 24356.8025 -37081.2370 309.5294 -61438.0395 -36908.7362 309.1680 198.0893 225.5237 350040.0813 11.8489 11.4430 PRESSURE: 43692000 285.17 -122.03 -70.8601 -122.03 199.011 0.174965 -70.8601 0.174965 175.249 GPRESSURE: 43692000 151.786 -159.373 -95.8333 -67.4499 328.499 -18.8655 64.1207 -25.3446 184.342 PRESSAVG: 43692000 -47.3839 -6.45297 20.1913 -6.45297 -13.0359 -3.70832 20.1913 -3.70832 6.44022 GPRESSAVG: 43692000 -48.8033 -6.98243 20.5547 -5.63826 -12.4905 -2.5159 20.0074 -4.83741 5.38917 TIMING: 43692000 CPU: 46415.6, 0.00922719/step Wall: 46415.6, 0.00922719/step, 16.1681 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43692000 1913.2799 10366.0139 6917.0414 92.2875 -81581.8190 744.4436 0.0000 0.0000 24216.9914 -37331.7612 307.7527 -61548.7527 -37159.3624 309.5633 219.8101 221.5423 349324.6358 -17.9932 -18.6349 LDB: ============= START OF LOAD BALANCING ============== 46419 LDB: ============== END OF LOAD BALANCING =============== 46419 LDB: =============== DONE WITH MIGRATION ================ 46419 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46419.4 LDB: Largest compute 590 load 0.044310 is 13.4% of average load 0.329905 LDB: Average compute 0.011208 is 3.4% of average load 0.329905 LDB: TIME 46419.4 LOAD: AVG 0.329905 MAX 0.356588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46419.4 LOAD: AVG 0.329905 MAX 0.356588 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46419.4 LOAD: AVG 0.329905 MAX 0.347359 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46419.4 LDB: =============== DONE WITH MIGRATION ================ 46419.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43692500 -244.869 84.2486 183.711 84.2486 -123.114 -50.8593 183.711 -50.8593 -142.413 GPRESSURE: 43692500 -284.949 275.48 115.924 -39.2417 -90.534 -97.941 128.155 29.0211 -126.82 PRESSAVG: 43692500 -40.726 67.3555 9.51015 67.3555 16.6127 47.606 9.51015 47.606 13.6056 GPRESSAVG: 43692500 -38.7552 69.1508 8.70042 68.8026 16.7779 49.1006 10.7268 49.5975 14.1169 TIMING: 43692500 CPU: 46420.3, 0.00928828/step Wall: 46420.3, 0.00928828/step, 16.2738 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43692500 1903.8157 10435.1757 6789.1895 82.1099 -81331.3392 580.2849 0.0000 0.0000 24181.6348 -37359.1285 307.3034 -61540.7634 -37182.7623 309.0675 -170.1321 -167.4342 349689.2039 -3.5026 -2.6201 PRESSURE: 43693000 -22.6838 97.5628 -115.974 97.5628 -101.776 206.373 -115.974 206.373 -832.063 GPRESSURE: 43693000 -46.7044 14.6023 -24.7556 44.1326 -133.042 -48.4892 -182.221 206.03 -708.454 PRESSAVG: 43693000 27.75 44.1434 43.7153 44.1434 -12.929 21.1296 43.7153 21.1296 -10.0547 GPRESSAVG: 43693000 26.1731 44.7763 45.1576 43.1983 -14.3445 20.2825 42.8905 20.1451 -9.32102 TIMING: 43693000 CPU: 46424.9, 0.0092573/step Wall: 46424.9, 0.0092573/step, 16.2183 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43693000 1892.1111 10445.5287 6859.2434 85.7021 -81228.5209 317.7105 0.0000 0.0000 24237.1998 -37391.0252 308.0095 -61628.2250 -37217.2220 308.3817 -318.8408 -296.0669 349022.0838 1.5888 0.8358 PRESSURE: 43693500 -159.263 333.644 83.1102 333.644 -65.4665 184.933 83.1102 184.933 0.959977 GPRESSURE: 43693500 -226.214 119.564 -33.0606 302.155 -45.0373 147.878 31.7651 100.533 140.418 PRESSAVG: 43693500 38.5064 58.7927 12.1538 58.7927 -7.60709 -7.18166 12.1538 -7.18166 14.2085 GPRESSAVG: 43693500 38.6551 60.3675 13.0942 59.9061 -8.94963 -7.21589 14.5456 -5.01489 13.1328 TIMING: 43693500 CPU: 46429.5, 0.00925998/step Wall: 46429.5, 0.00925998/step, 16.2217 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43693500 1951.6543 10338.8012 6873.6533 86.9591 -81415.6828 705.5354 0.0000 0.0000 24312.8280 -37146.2515 308.9706 -61459.0795 -36962.7037 308.9435 -74.5898 -43.6112 349378.0733 15.0359 14.2794 LDB: ============= START OF LOAD BALANCING ============== 46433.8 LDB: ============== END OF LOAD BALANCING =============== 46433.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46433.9 LDB: ============= START OF LOAD BALANCING ============== 46434.2 LDB: Largest compute 454 load 0.044153 is 13.4% of average load 0.330115 LDB: Average compute 0.011236 is 3.4% of average load 0.330115 LDB: TIME 46434.2 LOAD: AVG 0.330115 MAX 0.357217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46434.2 LOAD: AVG 0.330115 MAX 0.357217 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46434.2 LOAD: AVG 0.330115 MAX 0.347897 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46434.2 LDB: =============== DONE WITH MIGRATION ================ 46434.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43694000 170.991 -73.8104 108.334 -73.8104 337.605 -128.665 108.334 -128.665 -52.3227 GPRESSURE: 43694000 367.181 -57.2646 66.989 16.1198 228.532 -185.703 199.62 7.49535 -36.1223 PRESSAVG: 43694000 -10.045 83.2221 -4.51467 83.2221 28.9063 -25.3311 -4.51467 -25.3311 6.55456 GPRESSAVG: 43694000 -10.6372 84.88 -4.62225 83.49 29.4698 -25.3367 -6.54288 -26.9658 7.14898 TIMING: 43694000 CPU: 46434.2, 0.00929006/step Wall: 46434.2, 0.00929006/step, 16.2731 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43694000 1940.5437 10369.0833 6848.9908 92.3968 -81273.4503 516.4182 0.0000 0.0000 24469.9542 -37036.0633 310.9674 -61506.0175 -36857.1295 310.0007 152.0912 186.5300 348622.6720 8.4720 8.6605 PRESSURE: 43694500 -259.703 -57.4828 -304.569 -57.4828 22.2984 157.924 -304.569 157.924 197.307 GPRESSURE: 43694500 -360.332 46.2383 -273.583 -160.938 189.162 76.0811 -342.631 151.652 117.853 PRESSAVG: 43694500 -71.2535 7.22641 -4.06653 7.22641 29.9903 -4.57617 -4.06653 -4.57617 0.397535 GPRESSAVG: 43694500 -69.478 8.98452 -4.69259 8.01112 29.7014 -5.71165 -4.36028 -2.74584 0.421344 TIMING: 43694500 CPU: 46438.8, 0.00927563/step Wall: 46438.8, 0.00927563/step, 16.2465 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43694500 1891.9358 10400.5505 6845.3629 85.9168 -81386.7708 585.8865 0.0000 0.0000 24538.0831 -37039.0354 311.8332 -61577.1185 -36857.6356 310.6399 -13.3657 -17.7724 350148.6994 -13.6219 -13.1184 PRESSURE: 43695000 -56.5552 -115.207 -247.033 -115.207 134.324 451.076 -247.033 451.076 -640.53 GPRESSURE: 43695000 -131.404 -14.7398 -135.99 -153.063 66.4771 420.52 -325.485 292.433 -404.773 PRESSAVG: 43695000 -37.4496 34.0342 15.9054 34.0342 -7.99607 32.3118 15.9054 32.3118 -9.59041 GPRESSAVG: 43695000 -33.7382 32.1379 15.7847 34.2695 -8.93361 32.497 15.1681 34.5972 -9.01058 TIMING: 43695000 CPU: 46443.4, 0.00926643/step Wall: 46443.4, 0.00926643/step, 16.2291 hours remaining, 3901.785156 MB of memory 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 1952.8654 10494.4873 6918.0441 91.3565 -81308.3286 566.1273 0.0000 0.0000 24228.0415 -37057.4066 307.8931 -61285.4481 -36891.4696 311.0156 -187.5871 -156.5667 349717.3675 -18.3454 -17.2275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43695000 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 LDB: ============= START OF LOAD BALANCING ============== 46448.8 LDB: ============== END OF LOAD BALANCING =============== 46448.8 LDB: =============== DONE WITH MIGRATION ================ 46448.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46449.1 LDB: Largest compute 732 load 0.043022 is 13.1% of average load 0.328839 LDB: Average compute 0.011204 is 3.4% of average load 0.328839 LDB: TIME 46449.1 LOAD: AVG 0.328839 MAX 0.354614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46449.1 LOAD: AVG 0.328839 MAX 0.354614 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46449.1 LOAD: AVG 0.328839 MAX 0.346471 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46449.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46449.1 PRESSURE: 43695500 -479.482 162.99 -94.3151 162.99 -126.671 -76.7158 -94.3151 -76.7158 143.765 GPRESSURE: 43695500 -396.057 43.0888 -35.8452 254.528 -84.0861 -19.4301 -87.092 -7.04648 92.3464 PRESSAVG: 43695500 32.2321 42.7597 40.6442 42.7597 6.07613 -9.02025 40.6442 -9.02025 21.5813 GPRESSAVG: 43695500 32.5376 43.7261 39.6976 41.5258 5.71882 -7.94996 37.4761 -10.4657 21.6616 TIMING: 43695500 CPU: 46448.2, 0.00942279/step Wall: 46448.2, 0.00942279/step, 16.5017 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43695500 1910.4768 10391.5599 6900.0714 73.5570 -81465.0966 700.0222 0.0000 0.0000 24381.9616 -37107.4477 309.8491 -61489.4093 -36937.4338 310.0898 -154.1292 -129.2656 350316.5992 19.9632 19.9727 PRESSURE: 43696000 -592.017 -106.677 -47.9904 -106.677 -109.041 -265.671 -47.9904 -265.671 -771.842 GPRESSURE: 43696000 -658.172 -136.924 -108.742 -120.455 -184.495 -358.475 46.6902 -229.504 -590.104 PRESSAVG: 43696000 -34.0525 42.5096 34.8937 42.5096 7.76022 -9.414 34.8937 -9.414 -4.29001 GPRESSAVG: 43696000 -33.1399 42.7324 34.3735 43.8492 8.29295 -9.3498 36.2102 -10.5732 -4.33211 TIMING: 43696000 CPU: 46452.8, 0.00925597/step Wall: 46452.8, 0.00925597/step, 16.2082 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43696000 1983.4598 10511.5517 6848.5285 89.7207 -81168.9686 445.5674 0.0000 0.0000 24479.6305 -36810.5100 311.0903 -61290.1405 -36634.3987 311.1576 -490.9665 -477.5905 351413.1040 -10.1941 -9.7263 PRESSURE: 43696500 -299.785 103.172 -362.131 103.172 175.044 144.521 -362.131 144.521 -354.733 GPRESSURE: 43696500 -271.68 45.3831 -525.942 47.0808 222.719 37.4103 -175.493 -59.0882 -416.623 PRESSAVG: 43696500 22.6727 -21.4519 29.847 -21.4519 26.1213 17.5034 29.847 17.5034 27.8318 GPRESSAVG: 43696500 24.2399 -21.8816 29.8175 -20.2364 25.8236 17.9718 30.2425 18.8661 25.8942 TIMING: 43696500 CPU: 46457.4, 0.00923432/step Wall: 46457.4, 0.00923432/step, 16.169 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43696500 1897.6162 10445.5248 6809.1578 90.1494 -81734.0467 917.7760 0.0000 0.0000 24421.3355 -37152.4869 310.3495 -61573.8224 -36974.0549 310.4900 -159.8246 -155.1947 350099.5377 25.5419 25.3192 LDB: ============= START OF LOAD BALANCING ============== 46463.6 LDB: ============== END OF LOAD BALANCING =============== 46463.6 LDB: =============== DONE WITH MIGRATION ================ 46463.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46464 LDB: Largest compute 3083 load 0.042815 is 13.0% of average load 0.329645 LDB: Average compute 0.011256 is 3.4% of average load 0.329645 LDB: TIME 46464 LOAD: AVG 0.329645 MAX 0.352387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46464 LOAD: AVG 0.329645 MAX 0.352387 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46464 LOAD: AVG 0.329645 MAX 0.346145 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46464 LDB: =============== DONE WITH MIGRATION ================ 46464 Info: useSync: 1 useProxySync: 0 PRESSURE: 43697000 -598.841 158.209 -204.302 158.209 -153.004 96.4757 -204.302 96.4757 34.7229 GPRESSURE: 43697000 -494.527 107.297 -125.324 205.232 -67.883 191.757 7.66884 -212.244 -74.7867 PRESSAVG: 43697000 -38.3856 73.3365 17.2844 73.3365 77.9607 -19.267 17.2844 -19.267 -13.8091 GPRESSAVG: 43697000 -38.5801 74.4213 17.3488 71.5863 79.5631 -18.1095 17.3674 -20.5906 -12.9992 TIMING: 43697000 CPU: 46462.1, 0.00932437/step Wall: 46462.1, 0.00932437/step, 16.3254 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43697000 1914.7917 10402.7118 6835.1458 90.3328 -81412.2492 666.8668 0.0000 0.0000 24504.3127 -36998.0875 311.4040 -61502.4002 -36813.0890 309.7031 -239.0408 -212.3988 349457.7307 8.5887 9.3279 PRESSURE: 43697500 107.411 9.89478 83.1243 9.89478 -519.65 -146.538 83.1243 -146.538 -456.669 GPRESSURE: 43697500 259.429 -132.754 61.6193 53.982 -474.505 -118.521 -45.4968 -231.06 -609.543 PRESSAVG: 43697500 -95.0986 -5.0481 -15.3934 -5.0481 24.7244 -4.40522 -15.3934 -4.40522 25.9246 GPRESSAVG: 43697500 -94.78 -4.75376 -17.7376 -3.14277 24.3354 -6.20934 -14.2442 -5.43452 24.4997 TIMING: 43697500 CPU: 46466.7, 0.00922571/step Wall: 46466.7, 0.00922571/step, 16.1514 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43697500 1869.5601 10372.2143 6914.2591 95.0737 -81431.5316 561.4762 0.0000 0.0000 24486.4433 -37132.5049 311.1769 -61618.9482 -36948.0089 309.8715 -289.6361 -274.8728 349739.3285 -14.8165 -15.3150 PRESSURE: 43698000 -152.467 -87.086 -63.9477 -87.086 -669.752 -47.7497 -63.9477 -47.7497 344.862 GPRESSURE: 43698000 -189.331 -174.861 -7.09344 64.2496 -520.543 -87.2598 -159 -195.936 278.935 PRESSAVG: 43698000 -50.836 0.653374 -22.9143 0.653374 -41.547 -44.8891 -22.9143 -44.8891 8.38554 GPRESSAVG: 43698000 -50.8605 -1.8736 -22.8333 -0.0614328 -41.3146 -43.546 -24.7395 -44.368 9.50324 TIMING: 43698000 CPU: 46471.3, 0.0092802/step Wall: 46471.3, 0.0092802/step, 16.2455 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43698000 1853.3712 10490.4701 6895.8408 93.0606 -81214.6082 364.9958 0.0000 0.0000 24359.5834 -37157.2862 309.5648 -61516.8696 -36981.7870 309.0301 -159.1191 -143.6465 350473.9259 -27.9991 -27.5573 PRESSURE: 43698500 -354.492 -43.2523 436.41 -43.2523 -99.9535 -194.612 436.41 -194.612 50.9105 GPRESSURE: 43698500 -291.207 -41.2928 515.229 -2.26226 -13.5228 -289.273 285.653 -256.962 16.026 PRESSAVG: 43698500 -70.8125 32.4318 -24.1617 32.4318 24.2549 -74.2412 -24.1617 -74.2412 -28.649 GPRESSAVG: 43698500 -70.1321 32.5967 -23.9314 31.5813 20.8431 -75.6006 -25.183 -73.4796 -28.7829 TIMING: 43698500 CPU: 46476, 0.00926823/step Wall: 46476, 0.00926823/step, 16.2233 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43698500 1952.6887 10589.4736 6881.1723 96.5896 -81206.3925 481.7278 0.0000 0.0000 24500.7801 -36703.9604 311.3591 -61204.7405 -36530.8373 311.1652 -134.5117 -96.2345 350236.7306 -25.0689 -26.0240 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 ============== 46478.8 LDB: Largest compute 3083 load 0.041506 is 12.6% of average load 0.328669 LDB: Average compute 0.011217 is 3.4% of average load 0.328669 LDB: TIME 46478.8 LOAD: AVG 0.328669 MAX 0.356183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46478.8 LOAD: AVG 0.328669 MAX 0.356183 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46478.8 LOAD: AVG 0.328669 MAX 0.346413 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46478.8 LDB: =============== DONE WITH MIGRATION ================ 46478.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43699000 298.073 194.676 494.179 194.676 59.6509 389.529 494.179 389.529 -369.229 GPRESSURE: 43699000 270.143 75.8581 524.878 206.412 68.733 348.388 410.827 272.081 -275.513 PRESSAVG: 43699000 -11.2102 1.41268 43.6994 1.41268 -1.18514 -54.2273 43.6994 -54.2273 34.744 GPRESSAVG: 43699000 -11.6124 1.89914 44.4017 4.11123 -1.69635 -55.6073 45.5758 -54.3055 35.4124 TIMING: 43699000 CPU: 46480.6, 0.00932818/step Wall: 46480.6, 0.00932818/step, 16.3269 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43699000 1921.2228 10362.9309 6895.4155 93.1128 -81498.7273 750.9652 0.0000 0.0000 24450.1868 -37024.8933 310.7162 -61475.0801 -36855.5177 311.7644 -3.8352 21.1210 349966.0250 7.4496 7.3679 PRESSURE: 43699500 -100.007 90.3886 6.092 90.3886 54.7464 77.2993 6.092 77.2993 727.817 GPRESSURE: 43699500 -90.2807 61.4335 161.071 27.2545 170.472 -30.3645 6.2978 63.6326 689.608 PRESSAVG: 43699500 14.3478 11.4575 -56.034 11.4575 -39.1049 37.629 -56.034 37.629 -14.3767 GPRESSAVG: 43699500 13.2329 12.2329 -56.1816 9.40048 -39.4561 37.386 -53.8476 38.3507 -13.41 TIMING: 43699500 CPU: 46485.3, 0.00931232/step Wall: 46485.3, 0.00931232/step, 16.2979 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43699500 1826.0538 10438.1066 6860.1454 94.7016 -81541.1215 654.4826 0.0000 0.0000 24593.2081 -37074.4234 312.5337 -61667.6315 -36892.3368 310.1414 227.5190 256.6000 349717.9722 -13.0446 -13.2111 PRESSURE: 43700000 309.606 -463.471 106.107 -463.471 -148.382 91.2628 106.107 91.2628 583.972 GPRESSURE: 43700000 391.269 -489.355 185.829 -417.853 -110.358 204.785 47.7258 224.078 477.579 PRESSAVG: 43700000 36.2589 -11.134 -66.7738 -11.134 28.0694 -8.86717 -66.7738 -8.86717 -0.815935 GPRESSAVG: 43700000 35.2336 -8.63183 -66.5955 -10.6024 28.0994 -9.12135 -67.9733 -6.73158 -1.09256 TIMING: 43700000 CPU: 46489.9, 0.00934646/step Wall: 46489.9, 0.00934647/step, 16.3563 hours remaining, 3901.785156 MB of memory 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 1916.4022 10514.9190 6826.3396 98.7155 -81561.0836 602.0721 0.0000 0.0000 24229.5916 -37373.0435 307.9128 -61602.6352 -37203.8161 308.9872 248.3985 252.8300 348521.3340 21.1708 20.7468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43700000 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 LDB: ============= START OF LOAD BALANCING ============== 46493.4 LDB: ============== END OF LOAD BALANCING =============== 46493.4 LDB: =============== DONE WITH MIGRATION ================ 46493.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46493.7 LDB: Largest compute 1084 load 0.041703 is 12.6% of average load 0.329883 LDB: Average compute 0.011283 is 3.4% of average load 0.329883 LDB: TIME 46493.7 LOAD: AVG 0.329883 MAX 0.36058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46493.8 LOAD: AVG 0.329883 MAX 0.36058 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46493.8 LOAD: AVG 0.329883 MAX 0.347709 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46493.8 LDB: =============== DONE WITH MIGRATION ================ 46493.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43700500 224.313 -342.622 314.621 -342.622 -200.145 238.432 314.621 238.432 647.541 GPRESSURE: 43700500 195.831 -225.821 294.382 -333.258 -189.973 272.884 352.113 295.046 694.635 PRESSAVG: 43700500 48.1824 -5.82683 22.86 -5.82683 -17.2316 12.6506 22.86 12.6506 26.681 GPRESSAVG: 43700500 49.2623 -8.04023 21.3576 -7.26243 -17.2675 14.4735 22.3136 12.1715 26.8202 TIMING: 43700500 CPU: 46494.7, 0.00943242/step Wall: 46494.7, 0.00943242/step, 16.5054 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43700500 1922.0145 10345.3800 6896.8285 92.1976 -81510.1158 571.8035 0.0000 0.0000 24323.5011 -37358.3906 309.1062 -61681.8917 -37176.9945 308.1099 223.9028 233.4977 350512.2497 19.2106 19.6050 PRESSURE: 43701000 -639.794 -261.951 22.8967 -261.951 -524.663 -237.894 22.8967 -237.894 -936.439 GPRESSURE: 43701000 -724.122 -112.984 -96.229 -270.191 -491.534 -65.1024 80.579 -47.6579 -831.814 PRESSAVG: 43701000 -3.33044 38.5684 -9.7197 38.5684 3.45341 -4.46526 -9.7197 -4.46526 -6.39798 GPRESSAVG: 43701000 -3.38398 37.1818 -10.5463 37.9331 3.93085 -4.79698 -10.1247 -5.99708 -6.0656 TIMING: 43701000 CPU: 46499.4, 0.00938946/step Wall: 46499.4, 0.00938947/step, 16.429 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43701000 1896.2756 10378.9755 6861.7342 95.3198 -81049.1036 325.3316 0.0000 0.0000 24242.6776 -37248.7894 308.0791 -61491.4669 -37066.2095 308.2811 -700.2988 -682.4901 351272.4255 -2.0917 -1.8396 PRESSURE: 43701500 387.869 467.612 38.5038 467.612 686.06 -146.439 38.5038 -146.439 85.1032 GPRESSURE: 43701500 439.024 446.811 241.133 234.496 571.776 -162.09 -119.944 -158.24 232.077 PRESSAVG: 43701500 9.09769 14.351 38.2045 14.351 -8.09004 -23.1855 38.2045 -23.1855 10.9076 GPRESSAVG: 43701500 11.3657 15.385 38.9013 16.8255 -8.76807 -21.9791 37.2062 -26.5486 11.6283 TIMING: 43701500 CPU: 46504, 0.00935096/step Wall: 46504, 0.00935096/step, 16.3603 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43701500 1819.0178 10425.5835 6822.5089 95.5198 -81197.3821 588.2310 0.0000 0.0000 24300.1460 -37146.3751 308.8094 -61446.5211 -36966.8951 309.6994 386.3442 414.2921 351923.1702 3.9717 4.7420 LDB: ============= START OF LOAD BALANCING ============== 46508.3 LDB: ============== END OF LOAD BALANCING =============== 46508.3 LDB: =============== DONE WITH MIGRATION ================ 46508.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46508.7 LDB: Largest compute 454 load 0.042372 is 12.9% of average load 0.328736 LDB: Average compute 0.011190 is 3.4% of average load 0.328736 LDB: TIME 46508.7 LOAD: AVG 0.328736 MAX 0.353923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46508.7 LOAD: AVG 0.328736 MAX 0.353923 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46508.7 LOAD: AVG 0.328736 MAX 0.346453 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46508.7 LDB: =============== DONE WITH MIGRATION ================ 46508.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43702000 -380.364 191.552 -163.286 191.552 -476.847 264.611 -163.286 264.611 14.2942 GPRESSURE: 43702000 -411.038 -49.7746 -15.4207 225.449 -418.948 44.6001 -176.299 363.947 69.3452 PRESSAVG: 43702000 22.225 94.5475 -21.0724 94.5475 -13.1048 6.4928 -21.0724 6.4928 4.42824 GPRESSAVG: 43702000 23.3271 95.1485 -21.5036 94.8024 -14.3625 7.29571 -22.2404 6.29707 5.05604 TIMING: 43702000 CPU: 46508.7, 0.00930552/step Wall: 46508.7, 0.00930552/step, 16.2795 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43702000 1882.8129 10405.1467 6871.6472 101.6916 -81363.7469 499.3946 0.0000 0.0000 24522.0249 -37081.0292 311.6291 -61603.0541 -36897.5725 310.3265 -280.9722 -253.5468 350027.0572 4.5162 4.6735 PRESSURE: 43702500 401.557 -125.439 -314.274 -125.439 -101.401 35.0811 -314.274 35.0811 54.5173 GPRESSURE: 43702500 210.455 -120.781 -306.293 -53.844 99.1892 72.2747 -325.286 100.102 121.771 PRESSAVG: 43702500 71.5074 -9.48727 8.57515 -9.48727 -16.7293 27.1569 8.57515 27.1569 37.0887 GPRESSAVG: 43702500 69.6301 -10.3694 7.79845 -9.55204 -15.702 26.1789 8.84311 28.7849 37.3613 TIMING: 43702500 CPU: 46513.3, 0.0092511/step Wall: 46513.3, 0.0092511/step, 16.183 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43702500 1891.2458 10433.4049 6937.7232 105.3731 -81209.0183 417.8700 0.0000 0.0000 24462.3205 -36961.0807 310.8704 -61423.4012 -36782.6809 311.0708 118.2244 143.8050 349892.2458 30.6223 30.4298 PRESSURE: 43703000 523.476 18.8571 5.83665 18.8571 209.967 -231.601 5.83665 -231.601 325.417 GPRESSURE: 43703000 595.639 -67.7648 -73.6165 -30.8282 101.443 -304.305 -79.0162 -102.34 408.136 PRESSAVG: 43703000 56.6381 36.0301 -17.852 36.0301 -79.4942 -9.7736 -17.852 -9.7736 -33.478 GPRESSAVG: 43703000 54.5969 37.1429 -19.104 33.569 -79.2976 -9.92169 -17.8494 -10.8789 -34.7452 TIMING: 43703000 CPU: 46518, 0.00934343/step Wall: 46518, 0.00934343/step, 16.3432 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43703000 1872.4754 10624.1741 6877.6066 92.6708 -81304.0087 475.0513 0.0000 0.0000 24461.8162 -36900.2143 310.8639 -61362.0305 -36722.8425 310.7615 352.9530 368.4056 349416.6287 -18.7780 -19.8153 LDB: ============= START OF LOAD BALANCING ============== 46523.2 LDB: ============== END OF LOAD BALANCING =============== 46523.2 LDB: =============== DONE WITH MIGRATION ================ 46523.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46523.6 LDB: Largest compute 3083 load 0.042358 is 12.9% of average load 0.328369 LDB: Average compute 0.011220 is 3.4% of average load 0.328369 LDB: TIME 46523.6 LOAD: AVG 0.328369 MAX 0.356268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46523.6 LOAD: AVG 0.328369 MAX 0.356268 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46523.6 LOAD: AVG 0.328369 MAX 0.346161 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46523.6 LDB: =============== DONE WITH MIGRATION ================ 46523.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43703500 336.843 181.55 -96.7853 181.55 205.282 -374.785 -96.7853 -374.785 346.971 GPRESSURE: 43703500 335.163 117.046 -79.2059 203.276 239.429 -284.835 -312.241 102.417 312.732 PRESSAVG: 43703500 66.0411 22.9879 -1.79085 22.9879 -54.7198 4.096 -1.79085 4.096 -0.67866 GPRESSAVG: 43703500 66.5098 22.2654 -1.23886 23.2999 -54.9351 5.32811 -3.06147 5.41687 -0.0366479 TIMING: 43703500 CPU: 46522.6, 0.00930916/step Wall: 46522.6, 0.00930916/step, 16.282 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43703500 1886.4437 10402.6095 6880.9236 78.7155 -81176.7355 608.8736 0.0000 0.0000 24365.7638 -36953.4057 309.6433 -61319.1695 -36773.3117 310.8559 296.3653 295.7746 349296.1796 3.5475 3.8460 PRESSURE: 43704000 -681.23 6.70633 101.883 6.70633 -385.14 -149.55 101.883 -149.55 19.81 GPRESSURE: 43704000 -777.045 91.1205 205.154 -144.742 -366.933 -160.491 160.099 -112.377 117.574 PRESSAVG: 43704000 50.1331 -12.9408 36.4775 -12.9408 1.57288 11.5578 36.4775 11.5578 11.816 GPRESSAVG: 43704000 49.2895 -11.8793 36.2183 -14.2298 1.22145 12.1046 36.8142 10.5118 13.0356 TIMING: 43704000 CPU: 46527.2, 0.00918967/step Wall: 46527.2, 0.00918967/step, 16.0717 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43704000 1890.9961 10404.8872 6856.9024 90.6613 -81411.6321 639.3336 0.0000 0.0000 24406.9060 -37121.9455 310.1661 -61528.8515 -36949.7875 310.8239 -348.8533 -342.1345 349115.3411 21.1740 21.1822 PRESSURE: 43704500 87.7559 339.534 -41.7773 339.534 507.022 -56.4895 -41.7773 -56.4895 129.725 GPRESSURE: 43704500 195.701 400.867 54.9695 485.211 486.958 -111.657 67.8247 -137.309 106.893 PRESSAVG: 43704500 15.4627 9.93829 36.2402 9.93829 2.71604 14.4378 36.2402 14.4378 25.8028 GPRESSAVG: 43704500 16.3243 10.6841 35.3254 12.3719 1.73204 14.1885 33.9438 14.2837 27.0647 TIMING: 43704500 CPU: 46531.9, 0.00927685/step Wall: 46531.9, 0.00927685/step, 16.2229 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43704500 1866.7453 10414.6882 6853.4672 79.9497 -81249.4058 504.2361 0.0000 0.0000 24301.8884 -37228.4310 308.8316 -61530.3194 -37053.0061 310.5073 241.5009 263.1841 349649.4210 14.6605 15.0403 LDB: ============= START OF LOAD BALANCING ============== 46538 LDB: ============== END OF LOAD BALANCING =============== 46538 LDB: =============== DONE WITH MIGRATION ================ 46538 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46538.4 LDB: Largest compute 3083 load 0.043919 is 13.4% of average load 0.327644 LDB: Average compute 0.011189 is 3.4% of average load 0.327644 LDB: TIME 46538.4 LOAD: AVG 0.327644 MAX 0.354909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46538.4 LOAD: AVG 0.327644 MAX 0.354909 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46538.4 LOAD: AVG 0.327644 MAX 0.345456 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46538.4 LDB: =============== DONE WITH MIGRATION ================ 46538.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43705000 WRITING COORDINATES TO RESTART FILE AT STEP 43705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43705000 -117.056 -184.187 -147.772 -184.187 155.038 274.549 -147.772 274.549 221.801 GPRESSURE: 43705000 -140.572 -220.562 44.2435 -35.0083 242.423 276.162 41.9281 380.435 298.295 PRESSAVG: 43705000 82.1803 27.8309 10.3709 27.8309 -10.9056 0.480211 10.3709 0.480211 -12.1252 GPRESSAVG: 43705000 82.2238 27.0336 13.9678 27.6256 -11.0007 -0.907381 8.37351 -0.70296 -12.3146 TIMING: 43705000 CPU: 46536.5, 0.00934523/step Wall: 46536.5, 0.00934524/step, 16.3412 hours remaining, 3901.785156 MB of memory 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 1879.7195 10335.4559 6826.0860 102.8531 -81095.6519 467.5388 0.0000 0.0000 24454.3534 -37029.6452 310.7691 -61483.9986 -36854.1519 309.6066 86.5944 133.3821 351221.1267 19.7165 19.6361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43705000 PRESSURE: 43705500 961.306 -11.1815 -17.2843 -11.1815 285.403 -86.3035 -17.2843 -86.3035 -81.9845 GPRESSURE: 43705500 990.535 154.558 -46.724 -47.4649 372.156 -136.266 100.614 -114.78 -22.7123 PRESSAVG: 43705500 49.9352 -61.4142 18.1676 -61.4142 -8.06432 -55.6779 18.1676 -55.6779 10.7341 GPRESSAVG: 43705500 51.4063 -59.9618 17.33 -63.0417 -8.98012 -55.0602 18.8706 -55.4149 11.5872 TIMING: 43705500 CPU: 46541.2, 0.00923658/step Wall: 46541.2, 0.00923658/step, 16.1499 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43705500 1914.8035 10530.7487 6857.3237 95.0281 -81396.5958 744.0851 0.0000 0.0000 24390.3656 -36864.2411 309.9559 -61254.6067 -36694.0243 310.1496 388.2415 446.6594 350610.6899 17.5350 18.0045 PRESSURE: 43706000 479.127 312.075 -183.648 312.075 -183.65 296.805 -183.648 296.805 4.5005 GPRESSURE: 43706000 383.362 249.455 11.969 330.003 -99.2572 177.679 -133.847 221.529 108.624 PRESSAVG: 43706000 70.0438 -3.22462 48.3672 -3.22462 -12.5626 -34.198 48.3672 -34.198 -19.1756 GPRESSAVG: 43706000 70.497 -3.42351 47.0727 -3.08983 -13.0616 -33.8075 47.6127 -34.0878 -20.5355 TIMING: 43706000 CPU: 46545.9, 0.00937815/step Wall: 46545.9, 0.00937815/step, 16.3961 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43706000 1909.7793 10523.5704 6871.6063 86.0934 -81358.9619 651.0440 0.0000 0.0000 24478.3764 -36838.4921 311.0744 -61316.8685 -36662.9976 310.8493 99.9924 130.9094 350104.4120 12.7685 12.3000 PRESSURE: 43706500 -51.8039 271.29 -128.111 271.29 25.4177 -357.336 -128.111 -357.336 -184.703 GPRESSURE: 43706500 -3.44357 339.282 -152.14 216.378 30.185 -380.369 -145.871 -137.185 -158.683 PRESSAVG: 43706500 -5.11827 -7.52419 -8.84912 -7.52419 1.70106 -25.1713 -8.84912 -25.1713 -14.2093 GPRESSAVG: 43706500 -6.75363 -7.90636 -9.01395 -7.0303 1.56043 -25.9502 -8.45411 -24.1034 -12.9673 TIMING: 43706500 CPU: 46550.5, 0.00932517/step Wall: 46550.5, 0.00932517/step, 16.3022 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43706500 1862.9094 10511.5983 6864.0062 85.5318 -80850.1003 481.1047 0.0000 0.0000 24387.8455 -36657.1044 309.9239 -61044.9499 -36478.0496 311.1858 -70.3632 -43.9806 351029.2897 -5.8755 -6.0535 LDB: ============= START OF LOAD BALANCING ============== 46553 LDB: ============== END OF LOAD BALANCING =============== 46553 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46553 LDB: ============= START OF LOAD BALANCING ============== 46553.4 LDB: Largest compute 1084 load 0.040954 is 12.5% of average load 0.328449 LDB: Average compute 0.011224 is 3.4% of average load 0.328449 LDB: TIME 46553.4 LOAD: AVG 0.328449 MAX 0.367543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46553.4 LOAD: AVG 0.328449 MAX 0.367543 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46553.4 LOAD: AVG 0.328449 MAX 0.345888 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46553.4 LDB: =============== DONE WITH MIGRATION ================ 46553.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43707000 24.4034 149.156 116.599 149.156 -273.169 -157.045 116.599 -157.045 -320.781 GPRESSURE: 43707000 27.7845 188.388 118.504 50.1091 -260.695 -209.64 -81.4552 -169.996 -253.326 PRESSAVG: 43707000 28.8312 -17.164 20.3577 -17.164 9.61443 -13.521 20.3577 -13.521 25.7899 GPRESSAVG: 43707000 29.3565 -17.005 20.5978 -18.861 8.98544 -12.0834 20.3607 -15.3647 25.7249 TIMING: 43707000 CPU: 46555.2, 0.0093202/step Wall: 46555.2, 0.0093202/step, 16.2922 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43707000 1986.5893 10432.8329 6822.6859 75.9894 -80979.0777 329.9056 0.0000 0.0000 24583.9394 -36747.1352 312.4159 -61331.0746 -36564.5025 311.5879 -189.8490 -162.0787 349595.3478 21.4118 21.3556 PRESSURE: 43707500 -669.669 -246.116 -35.5733 -246.116 -124.456 -275.709 -35.5733 -275.709 -395.177 GPRESSURE: 43707500 -573.599 -238.155 -34.9439 -156.637 -0.665601 -131.892 -84.9181 -146.065 -501.494 PRESSAVG: 43707500 -12.3962 -11.9104 53.7797 -11.9104 42.6799 -18.4773 53.7797 -18.4773 5.27899 GPRESSAVG: 43707500 -11.3763 -12.1746 53.8468 -12.4264 45.0127 -16.4636 52.3827 -18.8781 2.86308 TIMING: 43707500 CPU: 46559.8, 0.00923384/step Wall: 46559.8, 0.00923384/step, 16.14 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43707500 1889.0765 10336.3120 6853.5649 85.1019 -81086.0619 520.5172 0.0000 0.0000 24600.4883 -36801.0012 312.6262 -61401.4895 -36626.8200 311.9805 -396.4341 -358.5863 350845.2053 11.8542 12.1665 PRESSURE: 43708000 -225.064 -208.936 -308.606 -208.936 -248.366 205.593 -308.606 205.593 -479.35 GPRESSURE: 43708000 -424.557 -135.479 -337.292 -30.0142 -125.255 269.907 -400.336 142.7 -348.792 PRESSAVG: 43708000 -33.0944 5.78242 25.8964 5.78242 41.6745 -25.3852 25.8964 -25.3852 0.699294 GPRESSAVG: 43708000 -31.9174 4.20971 25.7968 6.62516 40.8042 -25.6706 27.8368 -25.8255 1.84737 TIMING: 43708000 CPU: 46564.4, 0.00921727/step Wall: 46564.4, 0.00921727/step, 16.1097 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43708000 1907.5739 10483.3299 6914.1454 97.4424 -81340.0393 687.1915 0.0000 0.0000 24493.1015 -36757.2548 311.2615 -61250.3563 -36582.1228 310.6508 -317.5934 -299.5345 351299.1962 3.0931 3.5781 LDB: ============= START OF LOAD BALANCING ============== 46567.8 LDB: ============== END OF LOAD BALANCING =============== 46567.8 LDB: =============== DONE WITH MIGRATION ================ 46567.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46568.1 LDB: Largest compute 3084 load 0.042395 is 12.9% of average load 0.328936 LDB: Average compute 0.011202 is 3.4% of average load 0.328936 LDB: TIME 46568.2 LOAD: AVG 0.328936 MAX 0.353073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46568.2 LOAD: AVG 0.328936 MAX 0.353073 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46568.2 LOAD: AVG 0.328936 MAX 0.346477 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46568.2 LDB: =============== DONE WITH MIGRATION ================ 46568.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43708500 -248.575 -159.979 85.9945 -159.979 235.485 -24.7564 85.9945 -24.7564 -343.175 GPRESSURE: 43708500 -303.707 -41.7246 175.211 -138.605 232.374 74.091 145.397 11.1659 -233.55 PRESSAVG: 43708500 -66.4658 -2.23611 40.2238 -2.23611 30.2879 20.4534 40.2238 20.4534 22.4475 GPRESSAVG: 43708500 -67.6265 -2.64379 39.9598 -1.80055 29.8938 20.6179 39.9403 19.3991 22.4744 TIMING: 43708500 CPU: 46569, 0.00923835/step Wall: 46569, 0.00923835/step, 16.1453 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43708500 1884.8499 10588.5061 6835.1128 90.0051 -81396.1346 680.3333 0.0000 0.0000 24389.2722 -36928.0553 309.9420 -61317.3275 -36749.6394 311.2779 -118.7551 -101.6274 351505.8297 -4.5768 -5.0861 PRESSURE: 43709000 -41.4571 -24.4292 -38.5534 -24.4292 639.703 328.617 -38.5534 328.617 -266.082 GPRESSURE: 43709000 -46.0202 -130.13 31.1345 156.115 506.866 363.756 167.963 191.414 -81.2897 PRESSAVG: 43709000 -61.8592 -9.4853 -4.87233 -9.4853 12.8615 46.7307 -4.87233 46.7307 -25.9647 GPRESSAVG: 43709000 -63.1604 -9.82945 -4.34777 -8.94219 12.0604 46.3196 -4.25019 46.4038 -27.4991 TIMING: 43709000 CPU: 46573.6, 0.00920977/step Wall: 46573.6, 0.00920977/step, 16.0941 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43709000 1866.4464 10393.9057 6876.6305 85.0050 -81315.6915 670.3606 0.0000 0.0000 24350.6547 -37072.6886 309.4513 -61423.3433 -36888.0786 310.0052 110.7215 126.5188 350106.2644 -24.9874 -26.1997 PRESSURE: 43709500 -205.836 75.8815 116.509 75.8815 67.4263 85.3719 116.509 85.3719 -296.548 GPRESSURE: 43709500 -193.443 -193.455 122.058 -52.3296 129.159 106.693 213.127 199.324 -224.329 PRESSAVG: 43709500 -52.8112 -5.81497 25.5615 -5.81497 44.8726 47.705 25.5615 47.705 -19.2341 GPRESSAVG: 43709500 -53.1951 -6.30761 24.6136 -6.10926 44.8968 48.9072 25.0968 47.426 -19.4129 TIMING: 43709500 CPU: 46578.3, 0.00929753/step Wall: 46578.3, 0.00929753/step, 16.2461 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43709500 1881.9811 10390.8531 6861.9461 88.9955 -81706.9812 977.4976 0.0000 0.0000 24457.1223 -37048.5856 310.8043 -61505.7079 -36876.3683 310.0337 -144.9859 -96.2043 350443.4628 -9.0575 -9.2371 LDB: ============= START OF LOAD BALANCING ============== 46582.6 LDB: ============== END OF LOAD BALANCING =============== 46582.6 LDB: =============== DONE WITH MIGRATION ================ 46582.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46583 LDB: Largest compute 454 load 0.042954 is 13.1% of average load 0.329093 LDB: Average compute 0.011219 is 3.4% of average load 0.329093 LDB: TIME 46583 LOAD: AVG 0.329093 MAX 0.353016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46583 LOAD: AVG 0.329093 MAX 0.353016 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46583 LOAD: AVG 0.329093 MAX 0.346767 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46583 LDB: =============== DONE WITH MIGRATION ================ 46583 Info: useSync: 1 useProxySync: 0 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 116.932 30.5398 221.852 30.5398 372.123 -369.422 221.852 -369.422 -454.163 GPRESSURE: 43710000 95.733 15.016 213.993 -14.2489 456.865 -247.176 198.208 -250.403 -460.818 PRESSAVG: 43710000 -2.2943 1.9363 2.18991 1.9363 -2.16809 -37.742 2.18991 -37.742 20.1591 GPRESSAVG: 43710000 -2.72916 1.75127 1.42931 1.05503 -0.992964 -39.7964 -0.655286 -38.0152 21.8889 TIMING: 43710000 CPU: 46582.9, 0.00931987/step Wall: 46582.9, 0.00931987/step, 16.2839 hours remaining, 3901.785156 MB of memory 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 1946.8062 10416.8647 6817.6487 87.1099 -81430.0602 587.3266 0.0000 0.0000 24353.0518 -37221.2523 309.4818 -61574.3041 -37045.7501 309.5805 11.6309 30.5934 350063.9033 5.2322 6.0556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43710000 PRESSURE: 43710500 -114.427 30.8061 -121.918 30.8061 -30.0375 -319.304 -121.918 -319.304 -303.832 GPRESSURE: 43710500 -80.1527 -1.19916 -227.64 273.061 -98.505 -234.769 -45.6497 -348.671 -281.971 PRESSAVG: 43710500 19.1932 -18.9533 41.761 -18.9533 12.7431 17.8156 41.761 17.8156 16.3525 GPRESSAVG: 43710500 20.2585 -20.2375 40.6754 -17.6744 13.283 18.7981 41.0745 19.0373 17.1109 TIMING: 43710500 CPU: 46587.6, 0.00924503/step Wall: 46587.6, 0.00924503/step, 16.1518 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43710500 1866.1793 10405.0753 6840.5906 104.3879 -81753.3768 962.8334 0.0000 0.0000 24690.2528 -36884.0575 313.7669 -61574.3103 -36701.1038 310.2807 -149.4321 -153.5430 350997.9883 16.0963 16.8842 PRESSURE: 43711000 -381.126 -59.6389 179.6 -59.6389 -420.777 -13.8678 179.6 -13.8678 -646.078 GPRESSURE: 43711000 -301.173 -1.1739 11.5205 -41.8379 -501.309 -35.5459 230.933 37.8962 -573.804 PRESSAVG: 43711000 13.936 -28.237 -7.37186 -28.237 -15.9752 28.3745 -7.37186 28.3745 32.283 GPRESSAVG: 43711000 14.289 -30.0474 -5.75283 -27.2504 -15.8538 27.9233 -8.22186 27.7957 31.0196 TIMING: 43711000 CPU: 46592.2, 0.00933262/step Wall: 46592.2, 0.00933262/step, 16.3036 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43711000 1935.4817 10501.7484 6902.6522 85.3454 -81258.5488 441.4339 0.0000 0.0000 24501.2400 -36890.6471 311.3649 -61391.8871 -36713.7110 310.6601 -482.6603 -458.7622 349662.6492 10.0813 9.8183 LDB: ============= START OF LOAD BALANCING ============== 46597.5 LDB: ============== END OF LOAD BALANCING =============== 46597.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46597.5 LDB: ============= START OF LOAD BALANCING ============== 46597.8 LDB: Largest compute 3084 load 0.044309 is 13.4% of average load 0.329776 LDB: Average compute 0.011259 is 3.4% of average load 0.329776 LDB: TIME 46597.8 LOAD: AVG 0.329776 MAX 0.351851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46597.8 LOAD: AVG 0.329776 MAX 0.351851 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46597.9 LOAD: AVG 0.329776 MAX 0.347157 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46597.9 LDB: =============== DONE WITH MIGRATION ================ 46597.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43711500 -228.316 -383.337 -78.0408 -383.337 -110.215 74.9512 -78.0408 74.9512 138.61 GPRESSURE: 43711500 -159.444 -325.972 19.9874 -445.557 -153.945 -49.6623 26.703 110.92 187.353 PRESSAVG: 43711500 -27.8689 -41.2421 81.7759 -41.2421 80.6621 40.7169 81.7759 40.7169 -12.1046 GPRESSAVG: 43711500 -28.7862 -39.6831 81.0537 -42.0221 80.1562 40.8129 83.0894 40.8311 -9.96989 TIMING: 43711500 CPU: 46596.9, 0.00930331/step Wall: 46596.9, 0.00930331/step, 16.2511 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43711500 1874.8954 10408.4696 6879.4539 94.9967 -81326.3394 619.0563 0.0000 0.0000 24291.8348 -37157.6326 308.7038 -61449.4674 -36975.3653 309.5294 -66.6404 -42.0123 350431.7088 13.5629 13.8001 PRESSURE: 43712000 -707.757 253.37 337.215 253.37 -388.441 56.4077 337.215 56.4077 -417.802 GPRESSURE: 43712000 -711.82 179.711 296.884 238.556 -294.476 123.196 348.015 -98.6864 -417.425 PRESSAVG: 43712000 -18.13 -64.6063 31.4626 -64.6063 3.49272 -20.6552 31.4626 -20.6552 -11.4136 GPRESSAVG: 43712000 -17.4519 -65.8306 29.1718 -63.3637 2.48565 -23.7344 31.2621 -20.3528 -12.8741 TIMING: 43712000 CPU: 46601.5, 0.00927838/step Wall: 46601.5, 0.00927838/step, 16.2062 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43712000 1946.1918 10439.9149 6967.2324 78.4096 -81033.7233 465.5111 0.0000 0.0000 24511.7967 -36624.6669 311.4991 -61136.4636 -36441.0543 310.6450 -504.6665 -474.5737 351443.5272 -8.6836 -9.2801 PRESSURE: 43712500 -442.059 139.116 45.0752 139.116 -51.3859 178.853 45.0752 178.853 -128.941 GPRESSURE: 43712500 -225.987 8.58338 -4.3288 126.771 -168.368 116.495 120.155 157.242 -166.997 PRESSAVG: 43712500 1.88382 -65.3417 48.5178 -65.3417 -1.22763 -1.83545 48.5178 -1.83545 -9.26459 GPRESSAVG: 43712500 3.22477 -64.4431 48.7621 -66.538 -0.565572 -2.02175 49.6948 -1.31857 -7.51178 TIMING: 43712500 CPU: 46606.1, 0.00922555/step Wall: 46606.1, 0.00922555/step, 16.1127 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43712500 1899.8065 10384.4458 6890.6670 89.9649 -81088.8338 574.5305 0.0000 0.0000 24304.6487 -36944.7704 308.8666 -61249.4190 -36761.8468 311.1791 -207.4619 -187.1172 351137.3652 -2.8695 -1.6175 LDB: ============= START OF LOAD BALANCING ============== 46612.3 LDB: ============== END OF LOAD BALANCING =============== 46612.3 LDB: =============== DONE WITH MIGRATION ================ 46612.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46612.6 LDB: Largest compute 3083 load 0.041426 is 12.5% of average load 0.330533 LDB: Average compute 0.011248 is 3.4% of average load 0.330533 LDB: TIME 46612.6 LOAD: AVG 0.330533 MAX 0.35711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46612.6 LOAD: AVG 0.330533 MAX 0.35711 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46612.6 LOAD: AVG 0.330533 MAX 0.348328 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46612.6 LDB: =============== DONE WITH MIGRATION ================ 46612.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43713000 -484.678 -81.6546 351.754 -81.6546 262.903 133.955 351.754 133.955 -550.788 GPRESSURE: 43713000 -609.66 19.2122 212.822 19.064 335.737 8.58094 374.288 59.6842 -493.759 PRESSAVG: 43713000 1.18803 -68.6355 30.0078 -68.6355 83.4673 -27.4298 30.0078 -27.4298 22.6218 GPRESSAVG: 43713000 2.22224 -68.9448 30.8598 -68.5294 83.3152 -27.3876 30.2414 -27.0721 22.6726 TIMING: 43713000 CPU: 46610.7, 0.00924377/step Wall: 46610.7, 0.00924377/step, 16.1432 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43713000 1906.8464 10398.3555 6865.4879 82.6140 -81305.3350 488.1553 0.0000 0.0000 24344.6541 -37219.2219 309.3750 -61563.8760 -37045.7921 309.5386 -257.5208 -255.8939 349621.3958 35.7590 36.0700 PRESSURE: 43713500 -351.531 -251.917 -127.618 -251.917 -280.326 -345.73 -127.618 -345.73 -46.4936 GPRESSURE: 43713500 -320.101 -135.115 -107.051 -273.461 -280.353 -366.457 -143.611 -382.729 20.0416 PRESSAVG: 43713500 -27.2317 -18.1916 27.3456 -18.1916 -4.82148 -21.4128 27.3456 -21.4128 -6.16397 GPRESSAVG: 43713500 -26.6125 -16.3844 27.4394 -19.6753 -5.82385 -21.2554 28.5534 -22.9004 -6.4107 TIMING: 43713500 CPU: 46615.4, 0.00926495/step Wall: 46615.4, 0.00926495/step, 16.1789 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43713500 1919.9577 10394.0306 6866.8796 87.1533 -81441.7994 465.4060 0.0000 0.0000 24268.2691 -37440.1032 308.4043 -61708.3722 -37276.5515 308.0967 -226.1170 -193.4710 349683.6914 -12.7391 -12.9490 PRESSURE: 43714000 -227.069 318.531 24.5498 318.531 281.825 -113.245 24.5498 -113.245 433.507 GPRESSURE: 43714000 -182.737 328.106 97.6074 362.475 388.566 -74.8113 206.004 -314.581 331.539 PRESSAVG: 43714000 -24.6359 -17.0989 19.0818 -17.0989 38.9354 12.5822 19.0818 12.5822 10.5663 GPRESSAVG: 43714000 -23.003 -18.0967 20.9424 -13.265 40.1595 12.3141 20.1964 12.9062 11.105 TIMING: 43714000 CPU: 46620, 0.00928383/step Wall: 46620, 0.00928383/step, 16.2106 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43714000 1858.7623 10483.3720 6880.1768 95.4242 -81850.4367 889.7609 0.0000 0.0000 24413.6740 -37229.2666 310.2521 -61642.9406 -37046.9896 307.8166 162.7542 179.1223 348757.6666 8.2886 9.4205 PRESSURE: 43714500 261.991 -374.874 -32.1092 -374.874 -499.612 132.437 -32.1092 132.437 -757.262 GPRESSURE: 43714500 166.456 -405.881 13.9597 -641.518 -444.143 38.1894 -16.7889 254.309 -679.771 PRESSAVG: 43714500 -35.4504 -67.1593 -85.2266 -67.1593 40.3075 -14.3709 -85.2266 -14.3709 22.5676 GPRESSAVG: 43714500 -35.0889 -67.7442 -85.0026 -68.3116 40.7583 -15.2323 -86.1766 -14.1584 20.8872 TIMING: 43714500 CPU: 46624.6, 0.009253/step Wall: 46624.6, 0.009253/step, 16.1555 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43714500 1957.0066 10616.9534 6813.4124 74.9888 -81501.3485 656.7700 0.0000 0.0000 24220.0420 -37162.1752 307.7914 -61382.2173 -36987.1487 309.1253 -331.6277 -319.1528 351425.1970 9.1416 8.8522 LDB: ============= START OF LOAD BALANCING ============== 46627.1 LDB: ============== END OF LOAD BALANCING =============== 46627.1 LDB: =============== DONE WITH MIGRATION ================ 46627.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46627.5 LDB: Largest compute 216 load 0.041652 is 12.7% of average load 0.327651 LDB: Average compute 0.011185 is 3.4% of average load 0.327651 LDB: TIME 46627.5 LOAD: AVG 0.327651 MAX 0.358568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46627.5 LOAD: AVG 0.327651 MAX 0.358568 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46627.5 LOAD: AVG 0.327651 MAX 0.345361 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46627.5 LDB: =============== DONE WITH MIGRATION ================ 46627.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43715000 -29.3536 -457.302 17.0503 -457.302 143.047 308.992 17.0503 308.992 510.513 GPRESSURE: 43715000 -14.8466 -447.138 197.711 -353.017 171.869 197.241 108.288 36.0771 455.82 PRESSAVG: 43715000 -57.6717 -16.0551 -23.6051 -16.0551 23.066 -17.4315 -23.6051 -17.4315 -2.23071 GPRESSAVG: 43715000 -56.0564 -16.6727 -25.2843 -16.3712 22.1235 -18.5142 -21.9976 -17.3044 -3.44725 TIMING: 43715000 CPU: 46629.3, 0.00928308/step Wall: 46629.3, 0.00928308/step, 16.2067 hours remaining, 3901.785156 MB of memory 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 1856.6968 10365.6120 6945.3746 88.1847 -81547.2088 684.6856 0.0000 0.0000 24378.9115 -37227.7436 309.8104 -61606.6551 -37044.1344 309.4257 208.0687 204.2809 349835.2680 -12.2788 -12.4600 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 PRESSURE: 43715500 -282.131 62.188 -224.336 62.188 -70.0301 18.1806 -224.336 18.1806 -807.188 GPRESSURE: 43715500 -267.373 35.7893 -87.1449 135.048 -170.178 326.448 -150.085 207.841 -659.397 PRESSAVG: 43715500 -12.8666 -7.48555 -43.0337 -7.48555 13.9606 40.5739 -43.0337 40.5739 16.5098 GPRESSAVG: 43715500 -12.8252 -9.39823 -43.5423 -8.28546 12.6088 44.3525 -45.1826 41.7166 15.8181 TIMING: 43715500 CPU: 46633.9, 0.00929862/step Wall: 46633.9, 0.00929862/step, 16.2326 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43715500 1946.5059 10459.1353 6884.0415 94.5425 -81459.0576 480.6972 0.0000 0.0000 24448.6514 -37145.4839 310.6966 -61594.1353 -36967.5565 308.0644 -386.4494 -365.6494 351745.9291 5.8679 5.2006 PRESSURE: 43716000 180.924 37.2716 -127.526 37.2716 -98.4602 -67.9827 -127.526 -67.9827 83.6937 GPRESSURE: 43716000 170.677 87.684 -82.8339 59.834 -86.8967 -40.8751 -56.9258 -150.827 188.738 PRESSAVG: 43716000 15.0203 -34.0213 -15.6716 -34.0213 -56.9077 87.1067 -15.6716 87.1067 7.96313 GPRESSAVG: 43716000 14.1468 -33.2555 -15.2662 -35.9867 -58.0711 85.8533 -17.1853 87.5395 7.08439 TIMING: 43716000 CPU: 46638.6, 0.00931532/step Wall: 46638.6, 0.00931532/step, 16.2604 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43716000 1869.3495 10482.4236 6951.5968 100.5917 -81218.2401 506.7332 0.0000 0.0000 24494.3093 -36813.2360 311.2769 -61307.5453 -36639.0526 310.8494 55.3857 90.8391 351257.2725 -11.3081 -12.2800 LDB: ============= START OF LOAD BALANCING ============== 46642 LDB: ============== END OF LOAD BALANCING =============== 46642 LDB: =============== DONE WITH MIGRATION ================ 46642 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46642.4 LDB: Largest compute 3083 load 0.041290 is 12.5% of average load 0.329690 LDB: Average compute 0.011224 is 3.4% of average load 0.329690 LDB: TIME 46642.4 LOAD: AVG 0.32969 MAX 0.359955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46642.4 LOAD: AVG 0.32969 MAX 0.359955 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46642.4 LOAD: AVG 0.32969 MAX 0.347203 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46642.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46642.4 PRESSURE: 43716500 268.489 -212.526 -33.4989 -212.526 184.042 -44.9161 -33.4989 -44.9161 -222.345 GPRESSURE: 43716500 262.56 -293.004 -160.795 -131.361 89.0783 -98.6084 95.663 -189.694 -31.617 PRESSAVG: 43716500 42.2202 -58.6231 17.2297 -58.6231 7.22986 44.6017 17.2297 44.6017 -28.1741 GPRESSAVG: 43716500 41.9187 -58.498 17.0795 -57.2349 6.20983 44.0507 17.4694 46.8846 -27.4803 TIMING: 43716500 CPU: 46643.3, 0.0093257/step Wall: 46643.3, 0.0093257/step, 16.2772 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43716500 1944.0340 10624.2599 6873.7972 79.3082 -81699.3865 764.4340 0.0000 0.0000 24464.7741 -36948.7792 310.9015 -61413.5533 -36784.2603 311.7762 76.7287 106.6736 350019.6610 7.0920 6.8828 PRESSURE: 43717000 181.626 -106.657 95.6737 -106.657 568.994 21.2644 95.6737 21.2644 -191.863 GPRESSURE: 43717000 221.697 -187.976 99.7134 -203.899 457.663 120.37 34.3434 -27.5043 -92.4892 PRESSAVG: 43717000 35.5772 -52.6392 12.9957 -52.6392 -106.157 -46.935 12.9957 -46.935 -12.1994 GPRESSAVG: 43717000 37.2114 -52.9476 11.5219 -55.3614 -105.591 -46.2948 13.8107 -47.1846 -13.2273 TIMING: 43717000 CPU: 46647.9, 0.00930819/step Wall: 46647.9, 0.00930819/step, 16.2454 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43717000 1969.2914 10498.8211 6892.7702 86.4532 -81621.4453 642.4551 0.0000 0.0000 24252.6426 -37279.0117 308.2057 -61531.6543 -37100.0443 309.8711 186.2525 195.6236 347828.8773 -27.5932 -27.2024 PRESSURE: 43717500 251.961 -168.682 42.4043 -168.682 337.143 -93.8934 42.4043 -93.8934 -68.122 GPRESSURE: 43717500 186.324 -144.256 -173.064 -249.034 404.26 -60.5253 117.664 -124.643 -6.23787 PRESSAVG: 43717500 21.7365 -9.50916 6.39059 -9.50916 0.917536 -15.1809 6.39059 -15.1809 -1.69182 GPRESSAVG: 43717500 21.142 -7.97096 4.2286 -9.911 0.705162 -16.6959 6.44408 -16.6821 -1.47823 TIMING: 43717500 CPU: 46652.6, 0.00927941/step Wall: 46652.6, 0.00927941/step, 16.1939 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43717500 1906.6627 10453.6210 6881.4659 84.1124 -81853.0094 701.2881 0.0000 0.0000 24415.5072 -37410.3520 310.2754 -61825.8592 -37232.5005 309.6031 173.6604 194.7817 348909.1835 6.9874 6.7896 LDB: ============= START OF LOAD BALANCING ============== 46656.9 LDB: ============== END OF LOAD BALANCING =============== 46656.9 LDB: =============== DONE WITH MIGRATION ================ 46656.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46657.2 LDB: Largest compute 3083 load 0.043952 is 13.4% of average load 0.328869 LDB: Average compute 0.011221 is 3.4% of average load 0.328869 LDB: TIME 46657.2 LOAD: AVG 0.328869 MAX 0.353234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46657.2 LOAD: AVG 0.328869 MAX 0.353234 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46657.2 LOAD: AVG 0.328869 MAX 0.346724 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46657.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46657.2 PRESSURE: 43718000 -213.404 -182.666 -131.981 -182.666 -646.029 402.689 -131.981 402.689 103.345 GPRESSURE: 43718000 -74.141 122.852 -243.057 -201.898 -607.547 383.221 -35.8994 448.732 -73.5654 PRESSAVG: 43718000 16.2299 -36.5912 -62.2595 -36.5912 -23.909 16.1992 -62.2595 16.1992 -4.40956 GPRESSAVG: 43718000 16.6097 -35.041 -58.9656 -33.6896 -22.5409 16.852 -64.6973 15.7715 -4.84327 TIMING: 43718000 CPU: 46657.2, 0.00925971/step Wall: 46657.2, 0.00925971/step, 16.1582 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43718000 1914.2237 10507.1941 6832.9821 85.8651 -81402.0167 448.9687 0.0000 0.0000 24421.5513 -37191.2317 310.3523 -61612.7830 -37017.4455 308.1886 -252.0295 -251.7511 349877.3340 -4.0295 -3.5915 PRESSURE: 43718500 20.5432 -290.474 -94.4105 -290.474 -511.689 -213.969 -94.4105 -213.969 300.614 GPRESSURE: 43718500 -23.6614 -272.814 -42.3524 -258.003 -311.486 -146.27 81.998 -258.397 216.387 PRESSAVG: 43718500 19.2322 -5.26387 -2.70637 -5.26387 19.7239 66.0421 -2.70637 66.0421 4.05307 GPRESSAVG: 43718500 19.8224 -3.39661 -2.50633 -5.45409 18.6759 65.7909 -2.70607 64.626 4.51354 TIMING: 43718500 CPU: 46661.8, 0.00927118/step Wall: 46661.8, 0.00927118/step, 16.1769 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43718500 1912.7113 10471.0499 6850.8980 82.1554 -81537.5511 598.6663 0.0000 0.0000 24536.6143 -37085.4560 311.8145 -61622.0703 -36899.1843 310.0510 -63.5105 -39.5869 348897.2999 14.3364 14.3373 PRESSURE: 43719000 324.755 168.21 -33.0206 168.21 -407.815 -385.786 -33.0206 -385.786 425.409 GPRESSURE: 43719000 332.154 222.538 18.4008 150.316 -228.142 -370.188 -118.088 -283.874 271.34 PRESSAVG: 43719000 -28.1522 -19.3565 -98.0543 -19.3565 -21.6731 -7.10275 -98.0543 -7.10275 12.2194 GPRESSAVG: 43719000 -27.0534 -19.5356 -97.8347 -19.2275 -22.4889 -8.3758 -96.2039 -7.09306 12.1282 TIMING: 43719000 CPU: 46666.5, 0.00926626/step Wall: 46666.5, 0.00926627/step, 16.1671 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43719000 1940.3098 10400.0293 6880.4658 93.6563 -81491.5372 683.4629 0.0000 0.0000 24590.1563 -36903.4567 312.4949 -61493.6130 -36723.6673 310.9505 114.1166 125.1175 349128.3495 -12.5353 -12.4714 LDB: ============= START OF LOAD BALANCING ============== 46671.7 LDB: ============== END OF LOAD BALANCING =============== 46671.7 LDB: =============== DONE WITH MIGRATION ================ 46671.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46672.1 LDB: Largest compute 3084 load 0.041750 is 12.7% of average load 0.328282 LDB: Average compute 0.011239 is 3.4% of average load 0.328282 LDB: TIME 46672.1 LOAD: AVG 0.328282 MAX 0.35721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46672.1 LOAD: AVG 0.328282 MAX 0.35721 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46672.1 LOAD: AVG 0.328282 MAX 0.3456 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46672.1 LDB: =============== DONE WITH MIGRATION ================ 46672.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43719500 136.201 -201.416 292.683 -201.416 -381.496 373.616 292.683 373.616 283.226 GPRESSURE: 43719500 87.0877 -403.578 275.308 -284.179 -241.92 364.044 78.1707 395.61 304.735 PRESSAVG: 43719500 44.1268 -49.4929 26.5073 -49.4929 -2.56269 47.65 26.5073 47.65 1.39396 GPRESSAVG: 43719500 45.0195 -51.5729 26.9725 -49.8123 -3.0717 47.3678 26.5854 48.448 2.49408 TIMING: 43719500 CPU: 46671.1, 0.00932443/step Wall: 46671.1, 0.00932443/step, 16.2673 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43719500 1912.0358 10463.6831 6936.4556 83.4427 -81206.5092 521.6466 0.0000 0.0000 24524.7274 -36764.5180 311.6634 -61289.2454 -36598.1106 311.8093 12.6439 49.9674 350039.6318 14.3193 14.8140 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 419.46 37.8841 84.3685 37.8841 46.3111 146.695 84.3685 146.695 -102.876 GPRESSURE: 43720000 369.074 168.346 69.6946 6.07252 49.4733 252.556 -90.1945 56.6759 -103.26 PRESSAVG: 43720000 49.5567 -32.2054 50.7039 -32.2054 -13.9529 -27.4329 50.7039 -27.4329 11.2196 GPRESSAVG: 43720000 48.4039 -31.4949 51.356 -33.1454 -14.5208 -28.4311 51.1979 -26.34 9.52285 TIMING: 43720000 CPU: 46675.8, 0.00939809/step Wall: 46675.8, 0.00939809/step, 16.3944 hours remaining, 3901.785156 MB of memory 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 1871.5919 10330.8031 6857.0093 93.0545 -81527.7072 733.3288 0.0000 0.0000 24576.0688 -37065.8508 312.3159 -61641.9196 -36883.0509 310.4806 120.9650 105.0956 350361.7310 15.6078 14.4686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43720000 PRESSURE: 43720500 -117.169 47.3554 -57.3755 47.3554 -182.932 -219.935 -57.3755 -219.935 -464.553 GPRESSURE: 43720500 -160.783 159.082 143.766 46.2038 -144.975 -308.862 -163.986 -140.876 -446.273 PRESSAVG: 43720500 62.5203 -40.72 11.5756 -40.72 -12.8423 48.8426 11.5756 48.8426 10.1745 GPRESSAVG: 43720500 61.4904 -39.0447 10.0013 -41.9625 -12.8163 46.0682 11.8832 48.5609 9.96911 TIMING: 43720500 CPU: 46680.5, 0.00928553/step Wall: 46680.5, 0.00928553/step, 16.1968 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43720500 1904.8758 10437.4036 6917.1889 94.7513 -81128.5751 557.4402 0.0000 0.0000 24445.2832 -36771.6320 310.6538 -61216.9152 -36598.8262 310.6892 -254.8848 -250.6770 350485.1136 19.9508 19.5477 LDB: ============= START OF LOAD BALANCING ============== 46686.6 LDB: ============== END OF LOAD BALANCING =============== 46686.6 LDB: =============== DONE WITH MIGRATION ================ 46686.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46687 LDB: Largest compute 454 load 0.041476 is 12.6% of average load 0.329428 LDB: Average compute 0.011231 is 3.4% of average load 0.329428 LDB: TIME 46687 LOAD: AVG 0.329428 MAX 0.355076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46687 LOAD: AVG 0.329428 MAX 0.355076 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46687 LOAD: AVG 0.329428 MAX 0.346921 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46687 LDB: =============== DONE WITH MIGRATION ================ 46687 Info: useSync: 1 useProxySync: 0 PRESSURE: 43721000 70.9695 -183.542 153.866 -183.542 -421.238 -640.39 153.866 -640.39 716.701 GPRESSURE: 43721000 -5.8543 -213.186 78.1768 -177.803 -303.071 -573.671 47.5437 -631.515 669.765 PRESSAVG: 43721000 -29.6065 -49.4252 20.3598 -49.4252 -3.35015 -0.548106 20.3598 -0.548106 6.83569 GPRESSAVG: 43721000 -31.4197 -48.21 19.3795 -48.3699 -3.4856 -0.817025 21.1927 -0.61548 6.20043 TIMING: 43721000 CPU: 46685.1, 0.00928128/step Wall: 46685.1, 0.00928128/step, 16.1881 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43721000 1883.0525 10587.1008 6922.4833 91.6417 -81677.6982 835.1121 0.0000 0.0000 24369.7458 -36988.5620 309.6939 -61358.3078 -36813.7019 311.3071 122.1445 120.2798 350019.8820 -8.7070 -9.5683 PRESSURE: 43721500 325.225 145.611 89.4365 145.611 473.971 -280.429 89.4365 -280.429 -590.687 GPRESSURE: 43721500 325.462 134.576 -115.729 -27.5921 464.195 -370.33 65.8273 -226.969 -560.571 PRESSAVG: 43721500 20.3636 -114.012 -34.3171 -114.012 41.8993 -17.2373 -34.3171 -17.2373 -10.3859 GPRESSAVG: 43721500 21.2741 -116.188 -34.3748 -114.32 40.4346 -17.1262 -33.0765 -16.6685 -9.96047 TIMING: 43721500 CPU: 46689.7, 0.00926459/step Wall: 46689.7, 0.00926459/step, 16.1577 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43721500 1943.6500 10409.1121 6886.2097 81.4784 -81510.6807 656.3491 0.0000 0.0000 24555.5309 -36978.3504 312.0549 -61533.8813 -36804.8082 310.3597 69.5030 76.3623 351374.2764 17.2923 17.2494 PRESSURE: 43722000 -97.088 -191.397 -120.978 -191.397 126.333 -352.584 -120.978 -352.584 -252.259 GPRESSURE: 43722000 -154.151 -342.166 9.05264 -302.016 143.483 -234.549 22.4344 -163.621 -147.139 PRESSAVG: 43722000 29.7452 15.8296 -35.5495 15.8296 36.5324 -54.245 -35.5495 -54.245 10.2555 GPRESSAVG: 43722000 29.4508 15.9337 -34.1077 15.7926 36.3501 -54.983 -35.8017 -53.1539 10.7106 TIMING: 43722000 CPU: 46694.3, 0.00923461/step Wall: 46694.3, 0.00923461/step, 16.1041 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43722000 1920.9164 10437.5666 6847.7036 94.7674 -81361.3607 515.8083 0.0000 0.0000 24307.2032 -37237.3951 308.8991 -61544.5983 -37061.4190 310.2384 -74.3380 -52.6022 350486.3770 25.5110 25.5038 PRESSURE: 43722500 493.76 187.767 150.928 187.767 122.723 -380.11 150.928 -380.11 344.502 GPRESSURE: 43722500 465.314 196.523 222.265 265.819 179.307 -360.321 47.2303 -284.581 350.322 PRESSAVG: 43722500 3.88391 -57.5154 59.9951 -57.5154 0.287149 -26.4223 59.9951 -26.4223 8.58561 GPRESSAVG: 43722500 4.1611 -56.0864 60.8389 -55.6808 0.12408 -24.7766 57.6863 -28.9817 9.23767 TIMING: 43722500 CPU: 46699, 0.00922467/step Wall: 46699, 0.00922467/step, 16.0855 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43722500 1898.2230 10423.3125 6818.2784 89.2907 -81495.4522 718.3021 0.0000 0.0000 24239.7229 -37308.3227 308.0416 -61548.0456 -37140.9177 308.5316 320.3282 331.6478 350769.7754 4.2522 4.5076 LDB: ============= START OF LOAD BALANCING ============== 46701.4 LDB: ============== END OF LOAD BALANCING =============== 46701.4 LDB: =============== DONE WITH MIGRATION ================ 46701.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46701.8 LDB: Largest compute 454 load 0.042601 is 12.9% of average load 0.329557 LDB: Average compute 0.011199 is 3.4% of average load 0.329557 LDB: TIME 46701.8 LOAD: AVG 0.329557 MAX 0.360415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46701.8 LOAD: AVG 0.329557 MAX 0.360415 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46701.8 LOAD: AVG 0.329557 MAX 0.347231 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46701.8 LDB: =============== DONE WITH MIGRATION ================ 46701.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43723000 -516.897 -235.306 -227.86 -235.306 -168.543 -155.842 -227.86 -155.842 209.112 GPRESSURE: 43723000 -459.172 -141.131 -378.67 -184.169 -191.85 -100.275 -322.915 -214.035 185.65 PRESSAVG: 43723000 57.1679 -32.7168 47.0683 -32.7168 -22.4759 -7.978 47.0683 -7.97799 8.74419 GPRESSAVG: 43723000 55.1916 -34.4912 46.6084 -33.4107 -23.5302 -8.23426 48.9079 -5.8325 8.89473 TIMING: 43723000 CPU: 46703.6, 0.00924561/step Wall: 46703.6, 0.00924561/step, 16.1208 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43723000 1966.5579 10430.8797 6871.3005 92.9915 -81330.6322 530.3506 0.0000 0.0000 24308.4040 -37130.1481 308.9144 -61438.5521 -36959.0240 309.4327 -158.7760 -155.1238 349923.0964 14.4788 13.5187 PRESSURE: 43723500 -148.279 286.719 58.27 286.719 -122.993 30.6089 58.27 30.6089 770.008 GPRESSURE: 43723500 -229.678 234.68 -80.4104 220.379 -7.16782 -14.1454 85.6634 21.3825 754.654 PRESSAVG: 43723500 -62.3121 -27.4438 -34.7556 -27.4438 29.5983 53.3603 -34.7556 53.3603 -5.40223 GPRESSAVG: 43723500 -59.6145 -26.8002 -31.7987 -26.9758 30.2993 53.8447 -33.843 53.2263 -3.89433 TIMING: 43723500 CPU: 46708.2, 0.00921543/step Wall: 46708.2, 0.00921543/step, 16.0669 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43723500 1904.2956 10405.9443 6884.4296 82.1991 -81566.2565 719.8297 0.0000 0.0000 24411.4514 -37158.1068 310.2239 -61569.5582 -36978.9075 309.8873 166.2452 172.6029 350468.1900 -12.7053 -11.0699 PRESSURE: 43724000 49.6739 -107.284 148.322 -107.284 589.837 158.413 148.322 158.413 -284.47 GPRESSURE: 43724000 74.9278 -234.874 9.73842 58.2462 425.424 91.0503 80.6817 211.902 -105.215 PRESSAVG: 43724000 -41.5926 -9.28111 -10.8144 -9.28111 69.4236 1.56569 -10.8144 1.56569 6.27813 GPRESSAVG: 43724000 -41.9424 -11.037 -10.0232 -9.44652 68.9248 2.54886 -13.1968 1.70261 6.30368 TIMING: 43724000 CPU: 46712.8, 0.00929195/step Wall: 46712.8, 0.00929195/step, 16.199 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43724000 1922.2503 10456.8983 6879.1782 89.8541 -81450.6310 457.2362 0.0000 0.0000 24561.5982 -37083.6154 312.1320 -61645.2137 -36908.1926 310.2180 118.3472 131.7123 350282.0331 11.3697 11.0953 LDB: ============= START OF LOAD BALANCING ============== 46716.2 LDB: ============== END OF LOAD BALANCING =============== 46716.2 LDB: =============== DONE WITH MIGRATION ================ 46716.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46716.6 LDB: Largest compute 1642 load 0.041064 is 12.5% of average load 0.329535 LDB: Average compute 0.011240 is 3.4% of average load 0.329535 LDB: TIME 46716.6 LOAD: AVG 0.329535 MAX 0.357867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46716.6 LOAD: AVG 0.329535 MAX 0.357867 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46716.6 LOAD: AVG 0.329535 MAX 0.347221 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46716.6 LDB: =============== DONE WITH MIGRATION ================ 46716.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43724500 11.8591 254.393 -181.395 254.393 326.384 -75.1809 -181.395 -75.1809 634.986 GPRESSURE: 43724500 195.868 170.529 -188.243 341.66 298.399 10.2821 -6.8666 5.75662 535.228 PRESSAVG: 43724500 -44.7843 25.2626 -37.8227 25.2626 53.3049 68.0775 -37.8227 68.0775 17.3905 GPRESSAVG: 43724500 -43.796 25.3516 -37.5081 24.4788 54.4398 67.6577 -37.4677 69.2601 16.1798 TIMING: 43724500 CPU: 46717.5, 0.00929724/step Wall: 46717.5, 0.00929724/step, 16.2069 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43724500 1897.9038 10506.9144 6826.2927 86.6284 -81609.4586 692.8526 0.0000 0.0000 24606.3876 -36992.4791 312.7012 -61598.8667 -36810.2926 311.3843 324.4096 343.1648 349792.1329 8.6371 8.9412 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 198.976 33.942 148.769 33.942 -514.452 149.616 148.769 149.616 -600.642 GPRESSURE: 43725000 256.482 96.3237 257.128 126.156 -454.604 -63.4829 171.38 172.406 -600.339 PRESSAVG: 43725000 -10.0524 -62.3224 -3.01693 -62.3224 39.3289 2.55296 -3.01693 2.55296 -13.1844 GPRESSAVG: 43725000 -10.5803 -63.0037 -1.78676 -61.3993 39.4324 2.13377 -3.24689 0.659569 -14.7646 TIMING: 43725000 CPU: 46722.1, 0.0092845/step Wall: 46722.1, 0.0092845/step, 16.1834 hours remaining, 3901.785156 MB of memory 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 1959.8381 10387.7204 6874.6553 92.2357 -81431.7083 680.1996 0.0000 0.0000 24494.9717 -36942.0875 311.2853 -61437.0592 -36762.6196 311.2444 -305.3729 -266.1535 350649.4415 5.3640 4.6958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43725000 PRESSURE: 43725500 131.82 178.055 186.342 178.055 -200.559 -99.2224 186.342 -99.2224 535.064 GPRESSURE: 43725500 68.9219 159.107 137.581 293.03 -174.298 -58.1601 177.666 -21.914 652.129 PRESSAVG: 43725500 -27.4989 6.84259 23.6133 6.84259 40.012 -16.3287 23.6133 -16.3287 -19.0217 GPRESSAVG: 43725500 -28.5652 5.80511 24.457 6.39149 40.4212 -16.6409 24.0864 -15.4159 -18.8234 TIMING: 43725500 CPU: 46726.7, 0.00923689/step Wall: 46726.7, 0.00923689/step, 16.0991 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43725500 1917.8075 10436.2733 6903.0716 92.9100 -81699.0912 776.0381 0.0000 0.0000 24357.8093 -37215.1814 309.5422 -61572.9907 -37038.2150 310.7068 155.4418 182.2511 350189.6962 -2.1696 -2.3225 LDB: ============= START OF LOAD BALANCING ============== 46731.1 LDB: ============== END OF LOAD BALANCING =============== 46731.1 LDB: =============== DONE WITH MIGRATION ================ 46731.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46731.4 LDB: Largest compute 3084 load 0.042641 is 13.0% of average load 0.329110 LDB: Average compute 0.011203 is 3.4% of average load 0.329110 LDB: TIME 46731.4 LOAD: AVG 0.32911 MAX 0.354731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46731.4 LOAD: AVG 0.32911 MAX 0.354731 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46731.4 LOAD: AVG 0.32911 MAX 0.346999 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46731.4 LDB: =============== DONE WITH MIGRATION ================ 46731.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43726000 -24.9078 292.217 -47.8359 292.217 -116.869 -309.717 -47.8359 -309.717 -141.964 GPRESSURE: 43726000 -53.2168 290.782 7.56435 308.848 -26.8849 -237.422 30.5686 -230.416 -158.543 PRESSAVG: 43726000 -28.4483 43.215 10.7719 43.215 17.2179 -69.3468 10.7719 -69.3468 4.60985 GPRESSAVG: 43726000 -27.6498 40.8888 9.67169 43.045 16.2869 -70.1464 8.82996 -67.2658 5.74064 TIMING: 43726000 CPU: 46731.4, 0.00929356/step Wall: 46731.4, 0.00929356/step, 16.1966 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43726000 1952.6313 10450.1038 6871.2879 86.8627 -81749.5569 632.8111 0.0000 0.0000 24711.5853 -37044.2748 314.0380 -61755.8601 -36864.3388 310.1713 -94.5802 -79.5483 348093.4412 -2.2069 -1.8741 PRESSURE: 43726500 412.988 -52.5456 213.708 -52.5456 388.23 148.093 213.708 148.093 597.319 GPRESSURE: 43726500 664.213 -85.411 133.968 -18.2202 355.196 149.111 108.103 35.873 399.04 PRESSAVG: 43726500 -16.8284 -10.1285 17.0598 -10.1285 -20.2237 21.0008 17.0598 21.0008 -16.413 GPRESSAVG: 43726500 -15.9658 -9.33204 17.8272 -10.9287 -20.1726 20.5299 15.2285 19.3237 -16.2554 TIMING: 43726500 CPU: 46736.1, 0.00933275/step Wall: 46736.1, 0.00933275/step, 16.2636 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43726500 1888.4291 10499.4275 6801.4148 83.5842 -81706.1378 780.9331 0.0000 0.0000 24209.8192 -37442.5300 307.6615 -61652.3491 -37263.4602 310.0159 466.1793 472.8166 348262.7786 -17.8217 -17.4646 PRESSURE: 43727000 -354.367 -61.4495 390.544 -61.4495 -124.827 1.23602 390.544 1.23602 -356.599 GPRESSURE: 43727000 -240.094 -102.793 314.09 -43.2057 -177.577 121.091 444.271 -342.678 -378.789 PRESSAVG: 43727000 -5.79317 -27.4349 113.735 -27.4349 63.0352 42.247 113.735 42.247 -2.96971 GPRESSAVG: 43727000 -5.96186 -25.977 112.464 -27.1603 62.8468 43.9309 115.306 40.7719 -3.16293 TIMING: 43727000 CPU: 46740.7, 0.00921801/step Wall: 46740.7, 0.00921801/step, 16.0624 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43727000 1871.1547 10373.0255 6814.8825 87.3110 -81214.8185 407.5835 0.0000 0.0000 24295.7477 -37365.1136 308.7535 -61660.8613 -37184.9399 308.7879 -278.5976 -265.4866 349652.8593 18.0908 17.9073 LDB: ============= START OF LOAD BALANCING ============== 46745.9 LDB: ============== END OF LOAD BALANCING =============== 46745.9 LDB: =============== DONE WITH MIGRATION ================ 46745.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46746.3 LDB: Largest compute 3084 load 0.044158 is 13.4% of average load 0.329957 LDB: Average compute 0.011210 is 3.4% of average load 0.329957 LDB: TIME 46746.3 LOAD: AVG 0.329957 MAX 0.353688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46746.3 LOAD: AVG 0.329957 MAX 0.353688 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46746.3 LOAD: AVG 0.329957 MAX 0.347668 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46746.3 LDB: =============== DONE WITH MIGRATION ================ 46746.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43727500 -753.665 165.916 156.403 165.916 -262.448 -25.5754 156.403 -25.5754 237.293 GPRESSURE: 43727500 -669.765 119.823 113.214 48.6273 -240.265 -28.5083 -43.9945 -54.9777 210.57 PRESSAVG: 43727500 -27.4826 -2.58215 70.5044 -2.58215 7.45178 -4.65768 70.5044 -4.65768 -0.146789 GPRESSAVG: 43727500 -28.4872 -2.80884 70.2635 -3.94212 5.24954 -4.62871 70.7731 -3.63293 0.0890394 TIMING: 43727500 CPU: 46745.3, 0.00923911/step Wall: 46745.3, 0.00923911/step, 16.0979 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43727500 1967.3256 10429.4148 6806.3967 85.7924 -81530.5620 682.7245 0.0000 0.0000 24429.8181 -37129.0899 310.4573 -61558.9079 -36950.1947 309.0910 -259.6065 -233.1534 350841.7991 -6.7259 -7.7162 PRESSURE: 43728000 -125.771 250.438 204.188 250.438 -80.2982 -68.3786 204.188 -68.3786 28.9294 GPRESSURE: 43728000 -136.534 316.826 208.629 176.606 22.2517 -113.001 76.5737 8.34468 -33.9799 PRESSAVG: 43728000 -36.0814 -84.5112 37.9736 -84.5112 92.4647 -17.7583 37.9736 -17.7583 27.0728 GPRESSAVG: 43728000 -35.9232 -82.3254 38.3139 -82.4253 91.4277 -18.9568 36.0786 -15.836 26.7607 TIMING: 43728000 CPU: 46749.9, 0.0092832/step Wall: 46749.9, 0.0092832/step, 16.1734 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43728000 1949.1978 10399.4037 6900.0087 96.5684 -81558.3654 662.5831 0.0000 0.0000 24486.8508 -37063.7528 311.1821 -61550.6036 -36892.9782 310.8767 -59.0465 -49.4209 349149.5471 27.8187 27.4217 PRESSURE: 43728500 404.804 288.917 477.526 288.917 542.749 13.9816 477.526 13.9816 263.976 GPRESSURE: 43728500 527.486 212.792 433.386 356.804 423.479 -34.0138 415.57 54.424 342.495 PRESSAVG: 43728500 2.17282 -18.8074 21.7757 -18.8074 16.2544 18.2768 21.7757 18.2768 -29.475 GPRESSAVG: 43728500 2.11031 -20.8974 21.3236 -18.6272 17.3433 19.7859 21.8465 17.3217 -29.0271 TIMING: 43728500 CPU: 46754.6, 0.00930199/step Wall: 46754.6, 0.00930199/step, 16.2048 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43728500 1867.9788 10293.3575 6809.7762 89.7630 -81673.1053 783.9442 0.0000 0.0000 24313.0471 -37515.2385 308.9734 -61828.2856 -37340.2632 308.7972 403.8432 431.1534 349326.4437 -3.6826 -3.1912 LDB: ============= START OF LOAD BALANCING ============== 46760.8 LDB: ============== END OF LOAD BALANCING =============== 46760.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46760.8 LDB: ============= START OF LOAD BALANCING ============== 46761.2 LDB: Largest compute 3083 load 0.042028 is 12.7% of average load 0.330513 LDB: Average compute 0.011258 is 3.4% of average load 0.330513 LDB: TIME 46761.2 LOAD: AVG 0.330513 MAX 0.359587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46761.2 LOAD: AVG 0.330513 MAX 0.359587 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46761.2 LOAD: AVG 0.330513 MAX 0.348259 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46761.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46761.2 PRESSURE: 43729000 190.464 -223.816 286.584 -223.816 -359.048 -177.337 286.584 -177.337 44.2982 GPRESSURE: 43729000 170.167 -63.0374 109.13 -175.011 -262.465 -143.821 390.403 -62.8004 53.8878 PRESSAVG: 43729000 12.992 -49.1417 19.5461 -49.1417 -42.8948 4.74703 19.5461 4.74703 16.1332 GPRESSAVG: 43729000 12.6268 -45.7785 18.9857 -49.5108 -42.1524 4.07775 18.6993 6.06383 16.0116 TIMING: 43729000 CPU: 46759.3, 0.0093842/step Wall: 46759.3, 0.0093842/step, 16.3468 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43729000 1924.4845 10449.5348 6841.6039 90.4934 -81634.1471 644.1600 0.0000 0.0000 24383.3786 -37300.4919 309.8671 -61683.8704 -37122.6940 309.2436 -41.4286 -12.8034 349957.9834 -4.5899 -4.5047 PRESSURE: 43729500 204.205 -170.658 -256.036 -170.658 317.522 329.258 -256.036 329.258 145.406 GPRESSURE: 43729500 387.79 -53.5134 -329.071 -350.334 171.904 253.971 -37.8295 243.752 125.438 PRESSAVG: 43729500 -2.01729 -4.95684 -68.7994 -4.95684 5.86443 52.4726 -68.7994 52.4726 6.66704 GPRESSAVG: 43729500 -2.51753 -5.3925 -68.6633 -8.27156 5.54941 52.9075 -69.7009 50.283 6.99281 TIMING: 43729500 CPU: 46763.9, 0.00924977/step Wall: 46763.9, 0.00924976/step, 16.1113 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43729500 1928.2991 10459.4566 6819.2751 99.6730 -81409.9071 710.4168 0.0000 0.0000 24413.1853 -36979.6012 310.2459 -61392.7865 -36797.1547 310.6438 222.3777 228.3773 349856.4098 3.5047 3.3416 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: 43730000 382.482 375.367 -247.867 375.367 491.536 74.5922 -247.867 74.5922 37.8908 GPRESSURE: 43730000 475.645 261.826 -372.488 263.925 459.132 177.432 -157.466 25.4887 6.82998 PRESSAVG: 43730000 -64.2162 -55.7177 -10.2838 -55.7177 17.6833 -2.28746 -10.2838 -2.28746 12.8241 GPRESSAVG: 43730000 -63.5358 -55.0515 -9.74297 -55.4746 15.5829 -2.15417 -9.13935 -2.39537 11.6491 TIMING: 43730000 CPU: 46768.6, 0.0093281/step Wall: 46768.6, 0.0093281/step, 16.2464 hours remaining, 3901.785156 MB of memory 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 1926.5845 10492.6660 6879.0068 103.4210 -81399.2306 610.2231 0.0000 0.0000 24455.7334 -36931.5959 310.7866 -61387.3292 -36756.2252 310.6160 303.9697 313.8689 349809.5338 -11.2363 -12.1013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43730000 PRESSURE: 43730500 163.904 -146.054 157.276 -146.054 -21.7988 277.02 157.276 277.02 -425.09 GPRESSURE: 43730500 91.4341 -86.4531 29.7596 -259.62 105.408 256.946 -103.993 205.999 -445.128 PRESSAVG: 43730500 18.6695 -36.004 13.2065 -36.004 -35.4538 -5.81756 13.2065 -5.81756 16.6276 GPRESSAVG: 43730500 17.8074 -34.6291 11.8695 -35.1234 -36.646 -5.85526 13.0833 -4.11515 17.0084 TIMING: 43730500 CPU: 46773.2, 0.00934305/step Wall: 46773.2, 0.00934305/step, 16.2712 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43730500 1853.0876 10516.0126 6875.7886 80.6293 -81264.7352 493.2955 0.0000 0.0000 24393.2793 -37052.6424 309.9930 -61445.9217 -36874.8065 310.3537 -94.3282 -82.7620 350398.3049 -0.0522 -0.6101 LDB: ============= START OF LOAD BALANCING ============== 46775.7 LDB: ============== END OF LOAD BALANCING =============== 46775.7 LDB: =============== DONE WITH MIGRATION ================ 46775.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46776.1 LDB: Largest compute 3084 load 0.044094 is 13.4% of average load 0.330112 LDB: Average compute 0.011255 is 3.4% of average load 0.330112 LDB: TIME 46776.1 LOAD: AVG 0.330112 MAX 0.354937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46776.1 LOAD: AVG 0.330112 MAX 0.354937 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46776.1 LOAD: AVG 0.330112 MAX 0.347987 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46776.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46776.1 PRESSURE: 43731000 -9.16987 -124.329 -338.427 -124.329 -247.368 -370.158 -338.427 -370.158 -615.042 GPRESSURE: 43731000 24.268 -307.196 -352.435 71.2945 -313.551 -492.862 -200.625 -367.868 -467.329 PRESSAVG: 43731000 50.7613 15.5713 31.4619 15.5713 -15.6303 -23.9942 31.4619 -23.9942 26.477 GPRESSAVG: 43731000 49.7697 14.2142 30.033 18.0245 -15.1007 -23.647 32.8139 -23.8283 27.7861 TIMING: 43731000 CPU: 46777.9, 0.00931221/step Wall: 46777.9, 0.00931221/step, 16.2162 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43731000 1913.6285 10284.4960 6887.1623 83.2307 -81306.7354 538.6982 0.0000 0.0000 24342.2716 -37257.2480 309.3448 -61599.5196 -37075.6966 309.5178 -290.5264 -252.2040 350114.0786 20.5360 20.8184 PRESSURE: 43731500 -293.582 80.5918 -151.314 80.5918 184.29 157.24 -151.314 157.24 307.179 GPRESSURE: 43731500 -110.599 -36.2985 -218.205 -21.1841 130.076 105.07 -55.3452 215.838 236.46 PRESSAVG: 43731500 46.297 53.8204 -19.518 53.8204 11.1647 -40.7993 -19.518 -40.7993 10.1444 GPRESSAVG: 43731500 45.1944 54.0856 -19.2639 52.9631 10.5887 -41.4037 -19.1771 -40.6573 10.0811 TIMING: 43731500 CPU: 46782.6, 0.00937318/step Wall: 46782.6, 0.00937318/step, 16.3211 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43731500 1854.4079 10309.7591 6830.6091 89.7057 -81073.0089 370.4419 0.0000 0.0000 24286.9833 -37331.1017 308.6421 -61618.0851 -37152.4231 309.2814 65.9621 85.3121 349743.1433 22.5354 21.9547 PRESSURE: 43732000 -57.829 -140.256 -205.465 -140.256 -25.6667 283.074 -205.465 283.074 163.546 GPRESSURE: 43732000 -38.6358 -13.7387 -258.095 -77.5272 -3.85846 253.682 -182.435 365.685 151.695 PRESSAVG: 43732000 1.93351 7.49555 -37.6886 7.49555 61.21 9.18608 -37.6886 9.18608 -25.1215 GPRESSAVG: 43732000 1.87773 8.23362 -37.8379 6.53822 59.1218 9.23798 -38.5813 11.342 -27.0226 TIMING: 43732000 CPU: 46787.3, 0.00944892/step Wall: 46787.3, 0.00944892/step, 16.4516 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43732000 1870.2017 10453.7102 6893.6323 96.1998 -81439.9305 469.2001 0.0000 0.0000 24542.6568 -37114.3294 311.8913 -61656.9863 -36940.5900 309.1506 26.6835 36.4002 349191.5327 12.6740 11.3256 LDB: ============= START OF LOAD BALANCING ============== 46790.7 LDB: ============== END OF LOAD BALANCING =============== 46790.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46790.7 LDB: ============= START OF LOAD BALANCING ============== 46791.1 LDB: Largest compute 3084 load 0.042823 is 13.0% of average load 0.329869 LDB: Average compute 0.011275 is 3.4% of average load 0.329869 LDB: TIME 46791.1 LOAD: AVG 0.329869 MAX 0.355526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46791.1 LOAD: AVG 0.329869 MAX 0.355526 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46791.1 LOAD: AVG 0.329869 MAX 0.347776 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46791.1 LDB: =============== DONE WITH MIGRATION ================ 46791.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43732500 138.305 -16.5262 -339.812 -16.5262 -21.9382 -64.5021 -339.812 -64.5021 339.696 GPRESSURE: 43732500 302.584 -6.92523 -210.923 -233.43 15.3533 44.4203 -331.942 -65.641 211.357 PRESSAVG: 43732500 -2.70227 -12.888 26.9449 -12.888 0.954852 18.5981 26.9449 18.5981 -17.5116 GPRESSAVG: 43732500 -2.65702 -15.4403 25.1884 -11.6161 0.767034 20.4035 26.563 17.1687 -15.7745 TIMING: 43732500 CPU: 46792, 0.00934587/step Wall: 46792, 0.00934587/step, 16.2709 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43732500 1877.7070 10417.7216 6884.8586 93.9144 -81302.1005 601.6924 0.0000 0.0000 24479.5747 -36946.6318 311.0896 -61426.2065 -36769.9140 311.1356 152.0211 176.4314 350337.1891 -6.4197 -5.8881 PRESSURE: 43733000 -9.44409 -139.174 127.738 -139.174 71.9767 348.364 127.738 348.364 -128.746 GPRESSURE: 43733000 39.4776 77.1261 258.298 -304.191 120.119 299.489 149.106 204.655 -162.322 PRESSAVG: 43733000 7.04952 -6.26188 9.41016 -6.26188 2.06873 -17.3592 9.41016 -17.3592 7.61149 GPRESSAVG: 43733000 8.02989 -7.18815 8.47133 -8.01969 1.55195 -17.1625 8.31418 -19.9821 8.71159 TIMING: 43733000 CPU: 46796.6, 0.0093058/step Wall: 46796.6, 0.0093058/step, 16.1998 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43733000 1896.0514 10466.3974 6839.8067 81.1797 -81414.6724 536.0556 0.0000 0.0000 24338.3571 -37256.8245 309.2950 -61595.1816 -37079.3507 309.6692 -22.0710 -0.9084 349211.9438 5.5766 6.0978 PRESSURE: 43733500 164.724 317.648 -122.998 317.648 754.864 -41.3356 -122.998 -41.3356 454.461 GPRESSURE: 43733500 240.472 195.033 8.12065 186.315 700.057 -20.2909 -239.513 -132.455 460.847 PRESSAVG: 43733500 -26.9732 26.8822 -25.5015 26.8822 -26.6527 17.8344 -25.5015 17.8344 -14.7962 GPRESSAVG: 43733500 -27.5333 24.9146 -24.7416 23.9911 -26.6532 18.2286 -25.9389 19.3744 -16.0515 TIMING: 43733500 CPU: 46801.3, 0.0093086/step Wall: 46801.3, 0.0093086/step, 16.2034 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43733500 1909.6985 10438.9318 6906.0564 85.0607 -81580.1785 635.9223 0.0000 0.0000 24396.6936 -37207.8153 310.0364 -61604.5089 -37035.3468 310.2100 458.0162 467.1254 348741.6141 -22.8074 -23.4127 LDB: ============= START OF LOAD BALANCING ============== 46805.6 LDB: ============== END OF LOAD BALANCING =============== 46805.6 LDB: =============== DONE WITH MIGRATION ================ 46805.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46806 LDB: Largest compute 1140 load 0.041820 is 12.7% of average load 0.329981 LDB: Average compute 0.011289 is 3.4% of average load 0.329981 LDB: TIME 46806 LOAD: AVG 0.329981 MAX 0.359321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46806 LOAD: AVG 0.329981 MAX 0.359321 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46806 LOAD: AVG 0.329981 MAX 0.347006 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46806 LDB: =============== DONE WITH MIGRATION ================ 46806 Info: useSync: 1 useProxySync: 0 PRESSURE: 43734000 201.76 -248.257 165.385 -248.257 -89.9029 -41.6053 165.385 -41.6053 34.4271 GPRESSURE: 43734000 148.585 -307.948 340.281 -470.964 -136.441 89.5441 56.0288 78.3167 178.303 PRESSAVG: 43734000 -28.7961 12.6561 68.211 12.6561 22.8126 59.4974 68.211 59.4974 17.9892 GPRESSAVG: 43734000 -29.7088 13.0472 69.9361 12.6017 21.8569 58.0986 68.8503 59.2603 17.7383 TIMING: 43734000 CPU: 46805.9, 0.00931763/step Wall: 46805.9, 0.00931763/step, 16.2179 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43734000 1941.0704 10504.9668 6827.6339 93.5135 -81965.7456 944.3623 0.0000 0.0000 24496.8181 -37157.3806 311.3088 -61654.1987 -36983.9630 310.7006 48.7615 63.4824 350313.3226 4.0019 3.2954 PRESSURE: 43734500 172.984 202.939 42.3436 202.939 -484.156 119.815 42.3436 119.815 -311.895 GPRESSURE: 43734500 227.344 226.314 -117.392 158.263 -408.042 138.357 149.138 -140.968 -370.928 PRESSAVG: 43734500 51.6553 2.65914 -40.6311 2.65914 -16.8006 54.2807 -40.6311 54.2807 16.6136 GPRESSAVG: 43734500 52.6324 1.19552 -41.8086 2.33033 -14.9267 54.2405 -38.8818 52.6795 15.5784 TIMING: 43734500 CPU: 46810.5, 0.00922239/step Wall: 46810.5, 0.00922239/step, 16.0508 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43734500 1863.8460 10449.8603 6883.4023 84.2445 -81596.6682 619.8765 0.0000 0.0000 24439.0636 -37256.3749 310.5748 -61695.4385 -37073.6330 309.3689 -207.6888 -183.8751 350329.5695 17.1561 17.7613 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 -229.978 -259.474 -183.23 -259.474 -28.7947 318.905 -183.23 318.905 272.136 GPRESSURE: 43735000 -292.645 -200.374 -141.884 -293.592 67.5073 248.241 -172.648 158.922 268.506 PRESSAVG: 43735000 11.947 -26.4528 -30.0297 -26.4528 23.0369 89.0768 -30.0297 89.0768 -6.44999 GPRESSAVG: 43735000 10.6164 -26.8181 -28.8426 -25.8261 21.5057 87.4666 -32.2022 90.7957 -7.08631 TIMING: 43735000 CPU: 46815.2, 0.00937083/step Wall: 46815.2, 0.00937083/step, 16.3078 hours remaining, 3901.785156 MB of memory 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 1912.4435 10359.5106 6829.2560 99.1021 -81391.7593 599.2086 0.0000 0.0000 24441.7049 -37150.5336 310.6084 -61592.2385 -36981.1238 309.8574 4.4543 14.4560 349383.1631 9.5113 8.3453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43735000 LDB: ============= START OF LOAD BALANCING ============== 46820.5 LDB: ============== END OF LOAD BALANCING =============== 46820.5 LDB: =============== DONE WITH MIGRATION ================ 46820.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46820.8 LDB: Largest compute 3084 load 0.041558 is 12.6% of average load 0.328742 LDB: Average compute 0.011189 is 3.4% of average load 0.328742 LDB: TIME 46820.8 LOAD: AVG 0.328742 MAX 0.35185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46820.8 LOAD: AVG 0.328742 MAX 0.35185 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46820.8 LOAD: AVG 0.328742 MAX 0.346445 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46820.8 LDB: =============== DONE WITH MIGRATION ================ 46820.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43735500 -313.337 -203.926 -184.6 -203.926 -463.019 127.419 -184.6 127.419 -247.961 GPRESSURE: 43735500 -255.088 -370.912 -221.153 -156.664 -628.72 253.064 -117.301 47.8079 -202.604 PRESSAVG: 43735500 39.8795 -35.3269 38.8317 -35.3269 -53.3367 13.0435 38.8317 13.0435 -21.4232 GPRESSAVG: 43735500 41.5959 -35.7378 40.4873 -35.7907 -55.3249 14.0622 37.4669 14.0259 -22.1629 TIMING: 43735500 CPU: 46819.9, 0.00923849/step Wall: 46819.9, 0.00923849/step, 16.0763 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43735500 1931.4619 10408.8293 6890.5606 88.8918 -81285.0013 523.4568 0.0000 0.0000 24332.5628 -37109.2382 309.2214 -61441.8009 -36932.5235 309.8462 -341.4389 -362.1373 350358.0361 -11.6268 -11.9640 PRESSURE: 43736000 154.671 182.528 -235.109 182.528 -319.294 -58.9235 -235.109 -58.9235 186.436 GPRESSURE: 43736000 23.0865 284.749 -229.621 10.9938 -316.735 76.2322 -72.8899 -158.559 290.138 PRESSAVG: 43736000 14.0649 26.5614 45.7708 26.5614 -6.68359 49.468 45.7708 49.468 -16.656 GPRESSAVG: 43736000 13.0748 26.1012 45.6658 26.9869 -6.07159 47.8853 46.5253 49.7891 -15.7304 TIMING: 43736000 CPU: 46824.5, 0.00921967/step Wall: 46824.5, 0.00921967/step, 16.0422 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43736000 1836.8808 10389.7918 6863.3665 99.1794 -81691.0064 716.6993 0.0000 0.0000 24547.7987 -37237.2898 311.9566 -61785.0885 -37057.5490 310.2497 7.2709 -1.1701 350199.6567 -3.0916 -2.9091 PRESSURE: 43736500 -1217.69 -111.289 -60.3048 -111.289 -392.767 -41.5196 -60.3048 -41.5196 -193.766 GPRESSURE: 43736500 -1084.36 -336.607 -35.1972 -203.282 -414.315 -143.142 -150.431 56.4435 -266.465 PRESSAVG: 43736500 30.147 11.4189 35.348 11.4189 -3.13675 35.2486 35.348 35.2486 3.7347 GPRESSAVG: 43736500 30.5348 12.5837 36.7695 11.6892 -5.35962 34.519 36.0753 36.5631 3.01823 TIMING: 43736500 CPU: 46829.1, 0.00922087/step Wall: 46829.1, 0.00922087/step, 16.043 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43736500 1936.1258 10306.7697 6840.2003 92.1712 -81250.3408 586.4000 0.0000 0.0000 24468.4910 -37020.1829 310.9488 -61488.6739 -36845.7661 310.2907 -601.4077 -588.3790 351439.4475 10.2483 9.3978 LDB: ============= START OF LOAD BALANCING ============== 46835.2 LDB: ============== END OF LOAD BALANCING =============== 46835.2 LDB: =============== DONE WITH MIGRATION ================ 46835.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46835.6 LDB: Largest compute 3084 load 0.041832 is 12.7% of average load 0.328814 LDB: Average compute 0.011233 is 3.4% of average load 0.328814 LDB: TIME 46835.6 LOAD: AVG 0.328814 MAX 0.355403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46835.6 LOAD: AVG 0.328814 MAX 0.355403 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46835.6 LOAD: AVG 0.328814 MAX 0.346193 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46835.6 LDB: =============== DONE WITH MIGRATION ================ 46835.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43737000 27.7054 89.4458 -499.42 89.4458 -362.27 -153.39 -499.42 -153.39 63.0051 GPRESSURE: 43737000 27.666 235.803 -378.954 -247.437 -236.323 -101.972 -473.814 -157.45 -18.0219 PRESSAVG: 43737000 38.9049 -35.5845 31.0911 -35.5845 -13.242 35.2059 31.0911 35.2059 7.0797 GPRESSAVG: 43737000 37.9609 -35.6247 30.3318 -34.9499 -12.4388 37.2634 30.7466 35.3451 6.9501 TIMING: 43737000 CPU: 46833.7, 0.00931158/step Wall: 46833.7, 0.00931158/step, 16.1996 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43737000 1875.4302 10341.0382 6879.7916 90.5280 -81571.0348 778.9386 0.0000 0.0000 24457.0375 -37148.2707 310.8032 -61605.3082 -36975.8309 310.1699 -90.5198 -75.5596 350309.1325 10.9142 10.8240 PRESSURE: 43737500 103.611 200.959 -138.113 200.959 551.134 -343.526 -138.113 -343.526 -39.5086 GPRESSURE: 43737500 45.9045 301.631 -204.042 192.951 539.627 -338.118 -139.517 -224.45 89.2045 PRESSAVG: 43737500 37.3991 46.5933 38.1215 46.5933 0.00985469 4.6762 38.1215 4.6762 8.01129 GPRESSAVG: 43737500 37.2175 47.3031 38.2429 48.3206 1.91087 3.7274 38.8744 5.41919 7.70921 TIMING: 43737500 CPU: 46838.3, 0.00923298/step Wall: 46838.3, 0.00923298/step, 16.0615 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43737500 1865.8423 10358.4332 6852.8913 85.9219 -81650.8116 796.1206 0.0000 0.0000 24293.2447 -37398.3574 308.7217 -61691.6022 -37222.7041 309.9043 205.0785 224.9119 348594.7592 15.1401 15.6125 PRESSURE: 43738000 461.75 25.0764 208.387 25.0764 -132.207 63.6576 208.387 63.6576 140.808 GPRESSURE: 43738000 603.727 -69.0253 166.698 161.92 -118.829 76.1839 -121.006 70.0588 91.3109 PRESSAVG: 43738000 29.2292 -33.5177 -1.22333 -33.5177 -12.0058 14.4743 -1.22333 14.4743 -0.0570309 GPRESSAVG: 43738000 30.0965 -34.1615 -1.94298 -34.5954 -13.7827 14.0649 -1.06862 13.1354 0.757233 TIMING: 43738000 CPU: 46843, 0.00929171/step Wall: 46843, 0.00929171/step, 16.1624 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43738000 1896.5006 10337.2540 6814.0428 96.0179 -81817.9658 908.0715 0.0000 0.0000 24386.6240 -37379.4551 309.9084 -61766.0791 -37208.0688 307.9140 156.7837 192.0697 349350.7855 5.7221 5.6903 PRESSURE: 43738500 -319.946 125.002 291.501 125.002 -88.444 -151.048 291.501 -151.048 487.608 GPRESSURE: 43738500 -146.524 61.4967 348.751 162.012 -98.7502 -20.0526 207.916 -174.101 371.659 PRESSAVG: 43738500 43.2016 -12.7904 -2.86238 -12.7904 -8.10086 -57.9054 -2.86238 -57.9054 28.363 GPRESSAVG: 43738500 44.6502 -12.6384 -2.872 -11.3501 -8.22278 -55.9591 -2.11313 -59.634 26.8934 TIMING: 43738500 CPU: 46847.6, 0.00924394/step Wall: 46847.6, 0.00924394/step, 16.078 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43738500 1839.0299 10332.7861 6897.1395 92.2847 -81228.7890 506.5315 0.0000 0.0000 24238.1823 -37322.8350 308.0220 -61561.0172 -37141.9123 309.2262 26.4058 42.1282 350604.9361 21.1546 21.1069 LDB: ============= START OF LOAD BALANCING ============== 46850.1 LDB: ============== END OF LOAD BALANCING =============== 46850.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46850.1 LDB: ============= START OF LOAD BALANCING ============== 46850.4 LDB: Largest compute 732 load 0.043201 is 13.1% of average load 0.329147 LDB: Average compute 0.011221 is 3.4% of average load 0.329147 LDB: TIME 46850.5 LOAD: AVG 0.329147 MAX 0.354761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46850.5 LOAD: AVG 0.329147 MAX 0.354761 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46850.5 LOAD: AVG 0.329147 MAX 0.346789 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46850.5 LDB: =============== DONE WITH MIGRATION ================ 46850.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43739000 -404.469 200.292 -4.59833 200.292 -614.472 106.968 -4.59833 106.968 321.171 GPRESSURE: 43739000 -474.689 61.4044 4.39639 118.461 -519.388 104.462 -99.6049 344.967 334.383 PRESSAVG: 43739000 8.11599 18.3672 43.9784 18.3672 -47.9915 -38.3667 43.9784 -38.3667 -20.4041 GPRESSAVG: 43739000 8.08118 19.6282 44.5397 17.6532 -49.1109 -38.5222 40.4565 -36.2748 -18.973 TIMING: 43739000 CPU: 46852.3, 0.00930538/step Wall: 46852.3, 0.00930538/step, 16.1836 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43739000 1907.8802 10394.0977 6821.7538 82.3820 -81422.6015 495.2584 0.0000 0.0000 24564.6718 -37156.5575 312.1710 -61721.2294 -36981.4736 308.6092 -232.5901 -219.8978 349917.5825 -20.0932 -20.0009 PRESSURE: 43739500 -276.082 122.481 171.263 122.481 -382.496 -89.1337 171.263 -89.1337 -589.07 GPRESSURE: 43739500 -202.166 96.4413 255.372 134.022 -412.194 -285.345 255.865 39.5186 -532.869 PRESSAVG: 43739500 43.9464 -38.089 18.6485 -38.089 5.35764 -2.61725 18.6485 -2.61725 14.8305 GPRESSAVG: 43739500 43.3275 -37.5083 18.4557 -39.129 3.7461 -1.74563 18.3111 -3.64134 15.3069 TIMING: 43739500 CPU: 46856.9, 0.0093302/step Wall: 46856.9, 0.0093302/step, 16.2255 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43739500 1941.9938 10538.2855 6866.1787 91.2314 -81802.8050 612.6336 0.0000 0.0000 24531.0234 -37221.4586 311.7434 -61752.4820 -37046.3390 310.2459 -415.8823 -382.4101 348167.2921 21.3782 20.7935 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 376.131 -19.591 -84.8727 -19.591 -233.438 -55.3446 -84.8727 -55.3446 342.319 GPRESSURE: 43740000 227.548 204.148 -106.442 10.4714 -120.2 -217.243 -288.958 -124.451 409.004 PRESSAVG: 43740000 34.11 -14.2824 10.2209 -14.2824 -21.7899 -23.6085 10.2209 -23.6085 18.3105 GPRESSAVG: 43740000 33.7841 -13.3817 10.6556 -12.6666 -22.3043 -23.2665 10.5199 -23.3971 18.3441 TIMING: 43740000 CPU: 46861.6, 0.00933303/step Wall: 46861.6, 0.00933303/step, 16.2291 hours remaining, 3901.785156 MB of memory 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 1885.8619 10504.7012 6867.8221 86.5022 -81202.5565 515.8450 0.0000 0.0000 24445.2602 -36896.5640 310.6535 -61341.8242 -36719.9425 310.4958 161.6709 172.1170 348743.2012 10.2102 9.9413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43740000 LDB: ============= START OF LOAD BALANCING ============== 46865 LDB: ============== END OF LOAD BALANCING =============== 46865 LDB: =============== DONE WITH MIGRATION ================ 46865 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46865.4 LDB: Largest compute 1040 load 0.042865 is 13.0% of average load 0.328557 LDB: Average compute 0.011238 is 3.4% of average load 0.328557 LDB: TIME 46865.4 LOAD: AVG 0.328557 MAX 0.356581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46865.4 LOAD: AVG 0.328557 MAX 0.356581 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46865.4 LOAD: AVG 0.328557 MAX 0.346324 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46865.4 LDB: =============== DONE WITH MIGRATION ================ 46865.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43740500 -6.69006 151.118 -88.2369 151.118 303.16 -181.687 -88.2369 -181.687 618.742 GPRESSURE: 43740500 -68.4971 139.371 -277.721 65.6329 371.228 -235.816 141.642 -221.069 590.486 PRESSAVG: 43740500 -13.6399 51.0499 -14.901 51.0499 17.7108 -52.6487 -14.901 -52.6487 -0.726686 GPRESSAVG: 43740500 -12.9746 49.195 -16.62 51.5147 18.376 -50.6716 -13.5693 -52.039 -1.65934 TIMING: 43740500 CPU: 46866.3, 0.00932776/step Wall: 46866.3, 0.00932776/step, 16.2186 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43740500 1875.6363 10526.8341 6836.3982 68.6527 -81441.8326 671.1456 0.0000 0.0000 24436.2274 -37026.9383 310.5388 -61463.1656 -36846.7738 311.7684 305.0706 297.7388 348491.9002 1.1147 1.2473 PRESSURE: 43741000 -123.894 79.1441 -7.74854 79.1441 -280.695 -115.494 -7.74854 -115.494 -323.363 GPRESSURE: 43741000 -232.003 -132.492 112.088 116.139 -131.828 40.8453 -145.877 -156.329 -286.778 PRESSAVG: 43741000 -25.5398 21.1207 8.07994 21.1207 22.1235 -10.7625 8.07994 -10.7625 -4.2065 GPRESSAVG: 43741000 -27.2695 21.3364 8.78054 20.2968 23.2044 -9.52755 6.06662 -11.4473 -3.82314 TIMING: 43741000 CPU: 46870.9, 0.00934419/step Wall: 46870.9, 0.00934419/step, 16.2459 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43741000 1897.1029 10630.9259 6813.9467 95.1510 -81520.7763 562.2013 0.0000 0.0000 24430.7674 -37090.6812 310.4694 -61521.4487 -36908.8126 310.8228 -242.6509 -216.8693 349145.5673 -2.5409 -2.6294 PRESSURE: 43741500 -24.3227 139.169 -149.749 139.169 147.41 5.25791 -149.749 5.25791 513.061 GPRESSURE: 43741500 6.09124 163.254 -269.936 86.6861 218.832 -169.857 -116.872 1.14355 500.928 PRESSAVG: 43741500 -5.24077 20.9451 -43.5122 20.9451 20.5549 -4.06518 -43.5122 -4.06518 23.0121 GPRESSAVG: 43741500 -3.36948 21.9229 -45.6282 22.443 20.636 -4.66663 -42.0939 -3.94063 23.3215 TIMING: 43741500 CPU: 46875.6, 0.00929178/step Wall: 46875.6, 0.00929177/step, 16.1535 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43741500 1924.2654 10554.5259 6824.2832 88.5697 -81576.6909 734.1468 0.0000 0.0000 24511.3524 -36939.5475 311.4935 -61450.8999 -36759.7176 311.5345 212.0492 241.9502 350131.0718 12.7754 13.5293 LDB: ============= START OF LOAD BALANCING ============== 46879.9 LDB: ============== END OF LOAD BALANCING =============== 46879.9 LDB: =============== DONE WITH MIGRATION ================ 46879.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46880.3 LDB: Largest compute 1040 load 0.044910 is 13.6% of average load 0.329202 LDB: Average compute 0.011255 is 3.4% of average load 0.329202 LDB: TIME 46880.3 LOAD: AVG 0.329202 MAX 0.36215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46880.3 LOAD: AVG 0.329202 MAX 0.36215 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46880.3 LOAD: AVG 0.329202 MAX 0.3468 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46880.3 LDB: =============== DONE WITH MIGRATION ================ 46880.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43742000 -380.045 -247.406 -268.797 -247.406 349.965 -118.744 -268.797 -118.744 704.727 GPRESSURE: 43742000 -145.314 -218.453 -299.816 -174.714 291.987 -88.4646 -354.328 -97.2155 600.04 PRESSAVG: 43742000 61.7311 8.24897 -34.6234 8.24897 -15.049 -32.621 -34.6234 -32.621 0.195958 GPRESSAVG: 43742000 61.107 6.82677 -33.3046 9.76243 -16.4483 -33.2972 -35.1466 -32.762 0.890549 TIMING: 43742000 CPU: 46880.2, 0.00931808/step Wall: 46880.2, 0.00931808/step, 16.1979 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43742000 1968.9562 10476.9921 6803.6358 85.3097 -81964.9245 850.9264 0.0000 0.0000 24486.1182 -37292.9861 311.1728 -61779.1043 -37118.9605 310.5822 224.8821 248.9043 349466.6626 15.6260 15.1831 PRESSURE: 43742500 -87.9909 -129.244 -119.328 -129.244 42.3485 411.501 -119.328 411.501 -478.287 GPRESSURE: 43742500 -138.945 -5.22154 -226.639 -361.932 76.5792 339.993 -137.502 209.465 -428.856 PRESSAVG: 43742500 -35.7548 -4.72298 -28.2187 -4.72298 42.9799 -3.80168 -28.2187 -3.80168 -16.3096 GPRESSAVG: 43742500 -35.6968 -4.80714 -27.2527 -4.71856 43.5422 -4.46254 -28.6048 -4.78671 -15.9043 TIMING: 43742500 CPU: 46884.9, 0.00927608/step Wall: 46884.9, 0.00927609/step, 16.1236 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43742500 1958.1649 10562.1692 6827.5533 84.4127 -81697.0943 545.3697 0.0000 0.0000 24297.2891 -37422.1355 308.7731 -61719.4246 -37245.1369 309.1318 -174.6431 -163.7404 350033.2653 -3.0281 -2.6863 PRESSURE: 43743000 73.5833 51.2047 -79.5207 51.2047 -14.7159 167.335 -79.5207 167.335 247.56 GPRESSURE: 43743000 12.7795 -32.7649 -229.839 103.751 77.5482 144.588 -151.886 145.11 265.704 PRESSAVG: 43743000 -14.8257 -9.41768 -58.7243 -9.41768 32.4344 17.17 -58.7243 17.17 15.1146 GPRESSAVG: 43743000 -15.4513 -8.80943 -60.6577 -8.63278 32.1763 14.893 -57.8298 18.2654 14.6855 TIMING: 43743000 CPU: 46889.5, 0.00929034/step Wall: 46889.5, 0.00929034/step, 16.1471 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43743000 1904.9036 10359.8181 6809.6841 95.9845 -81735.7030 769.8787 0.0000 0.0000 24361.0195 -37434.4146 309.5830 -61795.4341 -37250.6003 309.4894 102.1424 118.6771 348985.0158 10.9078 10.4702 LDB: ============= START OF LOAD BALANCING ============== 46894.8 LDB: ============== END OF LOAD BALANCING =============== 46894.8 LDB: =============== DONE WITH MIGRATION ================ 46894.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46895.1 LDB: Largest compute 3083 load 0.041869 is 12.7% of average load 0.328805 LDB: Average compute 0.011244 is 3.4% of average load 0.328805 LDB: TIME 46895.1 LOAD: AVG 0.328805 MAX 0.358267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46895.1 LOAD: AVG 0.328805 MAX 0.358267 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46895.1 LOAD: AVG 0.328805 MAX 0.34664 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46895.2 LDB: =============== DONE WITH MIGRATION ================ 46895.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43743500 -804.824 -26.6398 -54.0767 -26.6398 -141.593 -3.88051 -54.0767 -3.88051 -195.082 GPRESSURE: 43743500 -745.062 131.962 -251.571 -318.155 -96.6824 -191.763 40.0428 81.3697 -237.218 PRESSAVG: 43743500 8.1583 -16.336 -44.1938 -16.336 -37.2704 -9.82985 -44.1938 -9.82985 17.2727 GPRESSAVG: 43743500 8.30241 -14.922 -44.5455 -18.0697 -37.8023 -9.8825 -44.4501 -9.02705 16.6592 TIMING: 43743500 CPU: 46894.2, 0.00932204/step Wall: 46894.2, 0.00932204/step, 16.2009 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43743500 1934.9113 10463.5623 6848.6835 75.2480 -81427.6477 592.6359 0.0000 0.0000 24438.6649 -37073.9418 310.5697 -61512.6067 -36896.6293 309.6052 -380.4999 -359.6539 350009.0325 -3.9465 -4.2802 PRESSURE: 43744000 -256.945 -179.165 31.1503 -179.165 -141.378 18.8262 31.1503 18.8262 -122.115 GPRESSURE: 43744000 -189.206 -84.4306 7.90413 -170.948 -192.91 -75.688 1.12944 29.857 -95.7127 PRESSAVG: 43744000 -50.719 -27.5431 20.8226 -27.5431 15.5868 68.0906 20.8226 68.0906 4.05635 GPRESSAVG: 43744000 -49.8958 -27.5108 20.4509 -27.6268 15.8283 67.0353 21.7003 66.036 4.54438 TIMING: 43744000 CPU: 46898.8, 0.00933465/step Wall: 46898.8, 0.00933465/step, 16.2215 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43744000 1949.4532 10414.0568 6878.5624 94.8810 -81087.8341 435.5662 0.0000 0.0000 24480.5074 -36834.8070 311.1015 -61315.3145 -36658.0771 311.0844 -173.4794 -159.2764 349589.1510 -10.3586 -9.8410 PRESSURE: 43744500 6.65514 -45.8526 52.693 -45.8526 -116.723 -61.959 52.693 -61.959 -269.713 GPRESSURE: 43744500 -108.831 -25.418 -79.5866 -42.3499 -64.7416 142.74 -22.6142 -78.8154 -222.577 PRESSAVG: 43744500 -17.0382 0.786465 -20.6785 0.786465 4.67769 69.9282 -20.6785 69.9282 9.34931 GPRESSAVG: 43744500 -18.3441 0.933379 -19.2223 1.98958 3.88968 70.7501 -20.394 71.6919 10.0121 TIMING: 43744500 CPU: 46903.5, 0.00927404/step Wall: 46903.5, 0.00927404/step, 16.1149 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43744500 1951.7043 10501.9050 6869.7348 96.1957 -81364.9398 464.6708 0.0000 0.0000 24314.1730 -37166.5564 308.9877 -61480.7294 -36991.3720 310.5850 -126.5937 -132.0498 349775.8874 -1.0037 -1.4808 LDB: ============= START OF LOAD BALANCING ============== 46909.7 LDB: ============== END OF LOAD BALANCING =============== 46909.7 LDB: =============== DONE WITH MIGRATION ================ 46909.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46910 LDB: Largest compute 3083 load 0.043475 is 13.2% of average load 0.328941 LDB: Average compute 0.011208 is 3.4% of average load 0.328941 LDB: TIME 46910 LOAD: AVG 0.328941 MAX 0.353428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46910 LOAD: AVG 0.328941 MAX 0.353428 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46910 LOAD: AVG 0.328941 MAX 0.346637 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46910 LDB: =============== DONE WITH MIGRATION ================ 46910 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43745000 WRITING COORDINATES TO RESTART FILE AT STEP 43745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43745000 -449.117 176.777 -47.8815 176.777 417.245 220.41 -47.8815 220.41 -560.693 GPRESSURE: 43745000 -491.607 67.3848 -143.52 71.9395 521.722 301.449 -23.2164 285.297 -581.335 PRESSAVG: 43745000 -4.8874 -35.9529 46.5718 -35.9529 -14.218 19.0854 46.5718 19.0854 -0.0439525 GPRESSAVG: 43745000 -3.76883 -37.103 46.625 -35.051 -13.4811 19.3546 47.2708 19.2167 1.18674 TIMING: 43745000 CPU: 46908.2, 0.00933619/step Wall: 46908.2, 0.00933619/step, 16.2216 hours remaining, 3901.785156 MB of memory 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 1893.8660 10619.4177 6836.4600 79.9852 -81319.5787 516.1122 0.0000 0.0000 24355.1085 -37018.6291 309.5079 -61373.7376 -36837.9038 310.4526 -197.5216 -183.7400 351528.9290 -6.3831 -5.3544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43745000 PRESSURE: 43745500 248.96 116.715 -189.265 116.715 287.76 283.232 -189.265 283.232 466.085 GPRESSURE: 43745500 291.174 47.4823 -199.34 -25.5872 326.142 307.097 15.2451 -28.1447 416.803 PRESSAVG: 43745500 -68.1827 38.024 -25.4458 38.024 -12.5637 63.1918 -25.4458 63.1918 -3.35399 GPRESSAVG: 43745500 -68.0188 38.108 -26.2829 36.6414 -13.3166 63.024 -25.0452 61.5113 -4.07791 TIMING: 43745500 CPU: 46912.8, 0.00932937/step Wall: 46912.8, 0.00932937/step, 16.2085 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43745500 1898.1853 10489.2889 6876.1868 78.6746 -81364.2278 716.9013 0.0000 0.0000 24359.3644 -36945.6265 309.5620 -61304.9909 -36769.6451 310.7914 334.2684 344.7063 350877.1658 -28.0335 -28.4711 PRESSURE: 43746000 15.6588 -203.409 -43.9741 -203.409 135.391 -221.025 -43.9741 -221.025 93.1608 GPRESSURE: 43746000 -0.485909 -193.13 -57.6199 -192.16 85.5103 -317.962 -3.00592 -107.351 226.706 PRESSAVG: 43746000 32.4138 4.07059 -34.1708 4.07059 -9.62838 -4.33189 -34.1708 -4.33189 16.3304 GPRESSAVG: 43746000 32.6068 5.27278 -34.6794 3.42801 -10.717 -4.8819 -34.2227 -4.40344 14.9256 TIMING: 43746000 CPU: 46917.5, 0.00937813/step Wall: 46917.5, 0.00937813/step, 16.2919 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43746000 1955.3771 10398.8394 6849.4698 95.9428 -81584.4359 621.5354 0.0000 0.0000 24217.0083 -37446.2631 307.7529 -61663.2715 -37268.1416 310.4160 81.4036 103.9103 349575.4059 13.0386 12.2718 PRESSURE: 43746500 -92.7313 -61.5188 -8.00769 -61.5188 567.415 39.8784 -8.00769 39.8784 161.779 GPRESSURE: 43746500 -71.3749 122.998 34.0284 18.0703 497.327 9.69978 89.2005 -38.0713 266.97 PRESSAVG: 43746500 63.2297 34.4845 24.7482 34.4845 -16.9875 -2.13026 24.7482 -2.13026 -15.6302 GPRESSAVG: 43746500 63.1704 35.1471 24.2129 33.1798 -16.1819 -1.51358 26.863 -4.10535 -15.3706 TIMING: 43746500 CPU: 46922.2, 0.00934984/step Wall: 46922.2, 0.00934984/step, 16.2415 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43746500 1864.0615 10414.9699 6857.0327 86.1123 -81611.6181 685.7402 0.0000 0.0000 24393.5286 -37310.1730 309.9961 -61703.7016 -37134.4269 309.4962 212.1541 230.9742 350726.9214 10.2040 10.5393 LDB: ============= START OF LOAD BALANCING ============== 46924.6 LDB: ============== END OF LOAD BALANCING =============== 46924.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46924.6 LDB: ============= START OF LOAD BALANCING ============== 46925 LDB: Largest compute 732 load 0.042508 is 12.9% of average load 0.329454 LDB: Average compute 0.011235 is 3.4% of average load 0.329454 LDB: TIME 46925 LOAD: AVG 0.329454 MAX 0.35135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46925 LOAD: AVG 0.329454 MAX 0.35135 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46925 LOAD: AVG 0.329454 MAX 0.346427 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46925 LDB: =============== DONE WITH MIGRATION ================ 46925 Info: useSync: 1 useProxySync: 0 PRESSURE: 43747000 -2.62325 376.118 -150.872 376.118 -118.659 253.632 -150.872 253.632 -86.9392 GPRESSURE: 43747000 80.5074 327.703 -192.066 259.147 53.0792 284.347 -110.805 176.582 -220.602 PRESSAVG: 43747000 14.1239 -13.9026 19.4404 -13.9026 39.8812 -22.5282 19.4404 -22.5282 6.86909 GPRESSAVG: 43747000 13.9886 -15.0936 19.4761 -13.6701 41.4505 -23.7877 19.6725 -23.4241 6.20591 TIMING: 43747000 CPU: 46926.8, 0.00932604/step Wall: 46926.8, 0.00932604/step, 16.1988 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43747000 1884.4887 10303.2199 6867.0434 81.6892 -81473.4494 705.3467 0.0000 0.0000 24372.8579 -37258.8036 309.7334 -61631.6615 -37080.6955 309.5088 -69.4072 -29.0052 351695.3445 20.2914 20.5483 PRESSURE: 43747500 -431.875 -237.611 60.2712 -237.611 -208.88 10.6691 60.2712 10.6691 -269.71 GPRESSURE: 43747500 -443.522 -334.006 116.02 -224.25 -69.7025 23.5707 58.7112 -82.7158 -355.218 PRESSAVG: 43747500 8.08374 -40.1542 -50.4674 -40.1542 24.6533 -1.73718 -50.4674 -1.73718 10.7816 GPRESSAVG: 43747500 6.95122 -40.0071 -51.4164 -39.1672 24.4683 -1.31802 -50.2518 -3.17129 11.576 TIMING: 43747500 CPU: 46931.5, 0.00926205/step Wall: 46931.5, 0.00926205/step, 16.0864 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43747500 1880.5908 10474.8729 6857.8351 89.8554 -81621.9473 739.8390 0.0000 0.0000 24281.3775 -37297.5767 308.5709 -61578.9542 -37117.7576 309.4826 -303.4883 -289.4810 349838.7325 14.5062 14.3318 PRESSURE: 43748000 -153.811 -27.7042 -235.141 -27.7042 -23.8082 -3.21948 -235.141 -3.21948 -838.589 GPRESSURE: 43748000 -144.356 -1.54121 -159.945 34.4869 -107.797 -11.2397 -125.65 -132.64 -793.642 PRESSAVG: 43748000 -60.9256 52.8453 -14.4969 52.8453 48.5243 36.0138 -14.4969 36.0138 0.459889 GPRESSAVG: 43748000 -61.6031 52.4073 -16.4628 53.9244 47.4187 36.149 -12.7413 38.7669 0.191551 TIMING: 43748000 CPU: 46936.1, 0.00928236/step Wall: 46936.1, 0.00928236/step, 16.1204 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43748000 1937.4529 10268.6498 6893.7284 83.1227 -81029.5608 375.6654 0.0000 0.0000 24267.9433 -37202.9983 308.4002 -61470.9416 -37034.3477 309.0590 -338.7361 -348.5981 351727.4316 -3.9805 -4.6643 LDB: ============= START OF LOAD BALANCING ============== 46939.5 LDB: ============== END OF LOAD BALANCING =============== 46939.5 LDB: =============== DONE WITH MIGRATION ================ 46939.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46939.9 LDB: Largest compute 3083 load 0.043276 is 13.1% of average load 0.329297 LDB: Average compute 0.011251 is 3.4% of average load 0.329297 LDB: TIME 46939.9 LOAD: AVG 0.329297 MAX 0.358869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46939.9 LOAD: AVG 0.329297 MAX 0.358869 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46939.9 LOAD: AVG 0.329297 MAX 0.346942 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46939.9 LDB: =============== DONE WITH MIGRATION ================ 46939.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43748500 -421.958 -209.491 -265.436 -209.491 242.028 239.249 -265.436 239.249 -371.216 GPRESSURE: 43748500 -297.104 -422.787 -140.122 -199.685 97.4781 164.233 -251.37 -26.8525 -286.965 PRESSAVG: 43748500 -33.1645 15.2513 39.9903 15.2513 114.835 51.8614 39.9903 51.8614 -10.6677 GPRESSAVG: 43748500 -33.9794 17.0583 39.8271 14.9588 114.168 50.2932 40.8625 50.8008 -9.58016 TIMING: 43748500 CPU: 46940.8, 0.00929504/step Wall: 46940.8, 0.00929504/step, 16.1411 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43748500 1938.9342 10509.7862 6847.5169 90.5860 -81257.9513 511.5628 0.0000 0.0000 24341.4718 -37018.0934 309.3346 -61359.5651 -36837.4524 309.7485 -183.7155 -162.1971 350436.3668 23.6675 23.5363 PRESSURE: 43749000 198.679 13.6512 249.238 13.6512 183.157 176.653 249.238 176.653 284.898 GPRESSURE: 43749000 220.86 49.4376 277.994 105.562 260.836 75.9515 355.355 131.679 301.22 PRESSAVG: 43749000 -98.035 -18.7831 40.6903 -18.7831 46.8067 29.9437 40.6903 29.9437 -2.11172 GPRESSAVG: 43749000 -98.159 -18.2997 39.5785 -17.3162 47.3092 29.3071 41.4188 32.4701 -3.63927 TIMING: 43749000 CPU: 46945.4, 0.00924763/step Wall: 46945.4, 0.00924763/step, 16.0575 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43749000 1876.6931 10381.7354 6873.1950 103.9614 -81504.0032 815.0365 0.0000 0.0000 24557.2358 -36896.1459 312.0765 -61453.3817 -36718.8067 310.3001 222.2444 260.9721 350605.4166 -17.7800 -18.1630 PRESSURE: 43749500 27.8213 -180.821 87.8933 -180.821 197.744 403.934 87.8933 403.934 85.3695 GPRESSURE: 43749500 157.622 -86.8819 74.4067 -35.7756 94.8101 348.535 22.2111 323.613 161.721 PRESSAVG: 43749500 18.6209 22.519 -26.5584 22.519 -19.778 -21.2759 -26.5584 -21.2759 -1.36865 GPRESSAVG: 43749500 18.8658 24.9251 -28.7005 23.553 -20.5357 -22.4693 -25.8057 -22.4336 -1.473 TIMING: 43749500 CPU: 46950, 0.00924765/step Wall: 46950, 0.00924765/step, 16.0562 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43749500 1907.2866 10514.2085 6874.1070 68.1059 -81342.4166 727.3462 0.0000 0.0000 24478.5970 -36772.7653 311.0772 -61251.3623 -36600.9942 311.4058 103.6449 138.0509 350903.9190 -0.8419 -1.0476 LDB: ============= START OF LOAD BALANCING ============== 46954.3 LDB: ============== END OF LOAD BALANCING =============== 46954.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46954.3 LDB: ============= START OF LOAD BALANCING ============== 46954.7 LDB: Largest compute 732 load 0.042811 is 13.0% of average load 0.330207 LDB: Average compute 0.011207 is 3.4% of average load 0.330207 LDB: TIME 46954.7 LOAD: AVG 0.330207 MAX 0.355386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46954.7 LOAD: AVG 0.330207 MAX 0.355386 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46954.7 LOAD: AVG 0.330207 MAX 0.34798 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46954.7 LDB: =============== DONE WITH MIGRATION ================ 46954.7 Info: useSync: 1 useProxySync: 0 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 233.911 -174.023 -2.04234 -174.023 545.158 -165.589 -2.04234 -165.589 321.377 GPRESSURE: 43750000 146.025 -96.4846 75.8356 -106.848 513.635 -216.847 14.6388 -11.3975 464.708 PRESSAVG: 43750000 6.00302 60.5497 -37.7611 60.5497 -18.0102 124.092 -37.7611 124.092 15.6184 GPRESSAVG: 43750000 4.85299 62.7441 -37.5893 59.2441 -17.8259 123.654 -36.1765 123.304 16.873 TIMING: 43750000 CPU: 46954.7, 0.00928806/step Wall: 46954.7, 0.00928806/step, 16.1251 hours remaining, 3901.785156 MB of memory 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 1842.9537 10367.1704 6892.8772 83.4187 -81495.8079 794.7299 0.0000 0.0000 24722.8395 -36791.8186 314.1811 -61514.6581 -36611.8951 310.9973 366.8150 374.7891 350451.8783 1.2037 1.3000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43750000 PRESSURE: 43750500 -660.27 323.849 263.612 323.849 21.6394 -97.1631 263.612 -97.1631 -765.637 GPRESSURE: 43750500 -637.552 296.924 276.306 248.237 13.2077 -179.393 295.988 -187.321 -773.943 PRESSAVG: 43750500 -23.4692 34.7363 8.98012 34.7363 24.3579 103.79 8.98012 103.79 8.21983 GPRESSAVG: 43750500 -23.6599 35.0056 10.043 35.7773 24.8182 105.241 6.55994 103.682 7.8187 TIMING: 43750500 CPU: 46959.3, 0.0093008/step Wall: 46959.3, 0.0093008/step, 16.1459 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43750500 1904.0143 10484.5603 6885.6686 94.8168 -81294.9584 513.5586 0.0000 0.0000 24476.1115 -36936.2282 311.0456 -61412.3398 -36751.6150 311.5625 -468.0892 -466.0957 351363.0085 3.0362 2.9923 PRESSURE: 43751000 156.064 42.0264 -407.932 42.0264 645.153 134.101 -407.932 134.101 38.4764 GPRESSURE: 43751000 258.252 -106.123 -377.19 -186.191 642.487 188.734 -273.358 138.743 -23.8858 PRESSAVG: 43751000 -98.7913 16.4874 -26.9205 16.4874 55.929 38.8701 -26.9205 38.8701 -15.8743 GPRESSAVG: 43751000 -99.9386 17.3365 -26.981 17.3604 56.7175 37.8189 -25.676 39.7938 -15.522 TIMING: 43751000 CPU: 46964, 0.00941243/step Wall: 46964, 0.00941243/step, 16.3384 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43751000 1849.6340 10413.4335 6883.1237 71.1679 -81638.5011 680.5770 0.0000 0.0000 24330.4958 -37410.0691 309.1951 -61740.5649 -37232.1649 309.0394 279.8978 292.2843 349509.6116 -19.5789 -19.5810 LDB: ============= START OF LOAD BALANCING ============== 46969.3 LDB: ============== END OF LOAD BALANCING =============== 46969.3 LDB: =============== DONE WITH MIGRATION ================ 46969.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46969.6 LDB: Largest compute 666 load 0.044740 is 13.6% of average load 0.329229 LDB: Average compute 0.011210 is 3.4% of average load 0.329229 LDB: TIME 46969.6 LOAD: AVG 0.329229 MAX 0.352025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46969.6 LOAD: AVG 0.329229 MAX 0.352025 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46969.6 LOAD: AVG 0.329229 MAX 0.346958 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46969.6 LDB: =============== DONE WITH MIGRATION ================ 46969.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43751500 106.178 442.576 -47.2059 442.576 -214.682 -152.884 -47.2059 -152.884 -491.232 GPRESSURE: 43751500 38.5042 388.026 -90.9344 348.282 -268.984 15.5519 -7.62487 -202.507 -318.368 PRESSAVG: 43751500 24.7655 -14.3667 -28.2341 -14.3667 6.80888 72.9352 -28.2341 72.9352 1.07346 GPRESSAVG: 43751500 23.2737 -14.511 -26.7479 -14.7004 5.42204 72.6026 -29.0484 71.8324 1.83128 TIMING: 43751500 CPU: 46968.7, 0.00929319/step Wall: 46968.7, 0.00929319/step, 16.1301 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43751500 1886.5597 10290.6387 6842.1019 96.0952 -81424.5705 458.6131 0.0000 0.0000 24329.7733 -37520.7887 309.1859 -61850.5620 -37345.7406 308.4335 -199.9121 -182.9491 350123.8143 10.8826 10.1757 PRESSURE: 43752000 -93.9561 -202.519 234.549 -202.519 2.99077 -93.1629 234.549 -93.1629 101.548 GPRESSURE: 43752000 -104.333 -338.688 168.313 -221.579 -24.7105 -145.733 137.591 22.5819 128.16 PRESSAVG: 43752000 2.95874 29.5373 -37.2548 29.5373 23.7921 65.0591 -37.2548 65.0591 10.9816 GPRESSAVG: 43752000 2.34457 29.1155 -40.3343 28.2874 24.3776 65.113 -39.4573 65.5198 8.66502 TIMING: 43752000 CPU: 46973.3, 0.0093558/step Wall: 46973.3, 0.0093558/step, 16.2375 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43752000 1855.2918 10452.8736 6898.6414 92.5511 -81489.3615 668.1778 0.0000 0.0000 24226.6990 -37295.1268 307.8760 -61521.8258 -37124.3006 308.9154 3.5276 -0.2946 349744.4561 12.5775 11.7957 PRESSURE: 43752500 -387.975 112.62 -29.9799 112.62 -28.0239 78.14 -29.9799 78.14 16.1689 GPRESSURE: 43752500 -390.848 74.87 95.84 187.56 190.948 31.8446 -184.787 75.3862 -145.94 PRESSAVG: 43752500 -10.8573 55.8425 -50.4452 55.8425 4.83268 56.2862 -50.4452 56.2862 4.1884 GPRESSAVG: 43752500 -9.07147 56.2807 -49.0144 55.3891 5.14342 57.3765 -49.2366 56.4169 2.00268 TIMING: 43752500 CPU: 46978, 0.00927239/step Wall: 46978, 0.00927239/step, 16.0915 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43752500 1858.4315 10436.2467 6883.3250 102.4111 -81341.3281 721.3737 0.0000 0.0000 24210.2036 -37129.3364 307.6664 -61339.5401 -36951.1116 309.6876 -133.2765 -115.2799 351007.9886 -0.6121 -0.6418 LDB: ============= START OF LOAD BALANCING ============== 46984.2 LDB: ============== END OF LOAD BALANCING =============== 46984.2 LDB: =============== DONE WITH MIGRATION ================ 46984.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46984.5 LDB: Largest compute 3083 load 0.044231 is 13.4% of average load 0.328934 LDB: Average compute 0.011227 is 3.4% of average load 0.328934 LDB: TIME 46984.5 LOAD: AVG 0.328934 MAX 0.352814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46984.5 LOAD: AVG 0.328934 MAX 0.352814 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46984.5 LOAD: AVG 0.328934 MAX 0.346763 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46984.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46984.6 PRESSURE: 43753000 -250.502 -131.546 -200.726 -131.546 -284.159 -179.187 -200.726 -179.187 455.799 GPRESSURE: 43753000 -50.6845 -14.4694 -175.785 -240.408 -301.386 -21.9902 -38.2297 -251.867 418.046 PRESSAVG: 43753000 -8.73047 24.7822 -61.4476 24.7822 -22.7074 8.64935 -61.4476 8.64935 15.0506 GPRESSAVG: 43753000 -10.5711 26.3372 -61.5393 26.4748 -21.631 9.57945 -61.3797 7.76816 16.254 TIMING: 43753000 CPU: 46982.7, 0.00936247/step Wall: 46982.7, 0.00936247/step, 16.2465 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43753000 1932.1286 10503.0981 6850.9324 89.2805 -81442.1283 514.6274 0.0000 0.0000 24091.3765 -37460.6847 306.1563 -61552.0612 -37295.6714 309.1376 -26.2869 21.9918 349265.2280 -5.4624 -5.3160 PRESSURE: 43753500 -29.6297 257.522 166.825 257.522 137.399 135.599 166.825 135.599 -578.511 GPRESSURE: 43753500 -73.4138 91.412 -4.32773 206.745 110.126 146.785 22.8371 8.83495 -461.584 PRESSAVG: 43753500 -33.9775 54.9422 -46.1145 54.9422 -18.4664 19.1549 -46.1145 19.1549 -1.29805 GPRESSAVG: 43753500 -34.1431 54.8978 -47.3577 54.0046 -19.2167 19.3988 -47.1464 20.1921 -1.51918 TIMING: 43753500 CPU: 46987.3, 0.009282/step Wall: 46987.3, 0.009282/step, 16.1056 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43753500 1915.3429 10538.9757 6930.8559 79.1094 -81420.1146 680.0878 0.0000 0.0000 24379.1325 -36896.6105 309.8132 -61275.7430 -36712.2650 309.8133 -156.9140 -141.6240 350640.7119 -17.9140 -18.2930 PRESSURE: 43754000 -727.622 -67.249 -53.3446 -67.249 -346.985 29.6234 -53.3446 29.6234 220.117 GPRESSURE: 43754000 -683.196 -179.625 -16.7414 140.496 -315.017 19.1881 -1.11072 97.0903 124.096 PRESSAVG: 43754000 0.0490691 20.7781 -45.4425 20.7781 15.7821 55.6328 -45.4425 55.6328 27.5852 GPRESSAVG: 43754000 1.05095 20.848 -44.9668 20.5272 15.5336 56.1956 -45.2063 54.5972 25.922 TIMING: 43754000 CPU: 46992, 0.00935023/step Wall: 46992, 0.00935023/step, 16.2227 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43754000 1867.9416 10328.7987 6870.4430 90.3602 -81221.6590 562.8580 0.0000 0.0000 24522.3396 -36978.9181 311.6331 -61501.2576 -36795.6217 310.6300 -284.8300 -291.3724 350641.2707 14.4721 14.1688 PRESSURE: 43754500 92.9204 144.523 -158.243 144.523 -261.488 7.08353 -158.243 7.08353 -741.448 GPRESSURE: 43754500 237.297 117.965 -349.708 180.852 -376.883 47.3716 2.02619 -164.189 -678.082 PRESSAVG: 43754500 21.5316 88.478 32.4659 88.478 26.2031 76.9442 32.4659 76.9442 35.1809 GPRESSAVG: 43754500 21.0958 88.6142 31.6139 88.1108 24.4195 78.4598 34.9936 76.0861 36.032 TIMING: 43754500 CPU: 46996.6, 0.00926933/step Wall: 46996.6, 0.00926933/step, 16.081 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43754500 1910.2625 10533.4722 6900.6469 80.6095 -81576.2062 617.3305 0.0000 0.0000 24495.9127 -37037.9717 311.2972 -61533.8844 -36862.0181 310.6319 -303.3386 -272.5559 350128.2326 27.6385 27.1824 LDB: ============= START OF LOAD BALANCING ============== 46999.1 LDB: ============== END OF LOAD BALANCING =============== 46999.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46999.1 LDB: ============= START OF LOAD BALANCING ============== 46999.4 LDB: Largest compute 798 load 0.044486 is 13.5% of average load 0.329209 LDB: Average compute 0.011227 is 3.4% of average load 0.329209 LDB: TIME 46999.4 LOAD: AVG 0.329209 MAX 0.355419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 46999.4 LOAD: AVG 0.329209 MAX 0.355419 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 46999.5 LOAD: AVG 0.329209 MAX 0.346837 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 46999.5 LDB: =============== DONE WITH MIGRATION ================ 46999.5 Info: useSync: 1 useProxySync: 0 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 -327.077 -227.827 110.31 -227.827 1.8079 245.237 110.31 245.237 242.663 GPRESSURE: 43755000 -298.263 -238.516 246.398 -7.32335 133.429 215.699 -35.3936 147.127 163.822 PRESSAVG: 43755000 -86.1756 37.4957 20.9973 37.4957 39.6542 35.4224 20.9973 35.4224 1.63217 GPRESSAVG: 43755000 -85.7178 39.0743 21.0715 40.6144 42.1856 33.9788 20.9304 34.7549 1.23807 TIMING: 43755000 CPU: 47001.3, 0.0093371/step Wall: 47001.3, 0.0093371/step, 16.1973 hours remaining, 3901.785156 MB of memory 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 1915.7063 10353.7928 6879.5721 109.5084 -81365.3153 508.6512 0.0000 0.0000 24625.0620 -36973.0224 312.9385 -61598.0844 -36785.5230 310.8312 -27.5354 -0.3374 349947.8457 -14.9631 -14.0980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43755000 PRESSURE: 43755500 289.247 -224.544 -12.0154 -224.544 637.273 -43.0558 -12.0154 -43.0558 171.027 GPRESSURE: 43755500 173.208 -202.103 10.9989 -86.9588 613.265 -205.174 46.8804 -54.6592 347.153 PRESSAVG: 43755500 -0.33153 23.6219 0.862133 23.6219 1.66895 43.2743 0.862133 43.2743 17.4967 GPRESSAVG: 43755500 -1.49529 25.0791 1.85209 23.1328 1.41266 43.114 1.68379 44.1304 16.8869 TIMING: 43755500 CPU: 47005.9, 0.00931347/step Wall: 47005.9, 0.00931347/step, 16.155 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43755500 1901.4525 10473.2313 6861.6106 81.8934 -81644.8571 873.6508 0.0000 0.0000 24525.7926 -36927.2259 311.6770 -61453.0186 -36752.3090 311.3080 365.8490 377.8755 350324.6317 6.2780 5.6014 PRESSURE: 43756000 359.878 319.593 73.8657 319.593 -8.85752 34.7455 73.8657 34.7455 -176.585 GPRESSURE: 43756000 454.855 229.306 94.1335 180.103 -87.9396 44.6192 137.762 55.2607 -171.134 PRESSAVG: 43756000 -41.4545 -38.0156 8.28702 -38.0156 20.4304 10.8372 8.28702 10.8372 -0.760933 GPRESSAVG: 43756000 -41.6346 -38.4545 9.2944 -37.2614 18.7038 11.2049 4.76428 8.4743 -1.40806 TIMING: 43756000 CPU: 47010.6, 0.0092874/step Wall: 47010.6, 0.0092874/step, 16.1085 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43756000 1924.4243 10235.3562 6870.4352 91.0848 -81372.6993 785.0559 0.0000 0.0000 24363.2748 -37103.0682 309.6117 -61466.3430 -36915.5350 310.5857 58.1451 65.2602 350862.3264 -7.2617 -8.1130 LDB: ============= START OF LOAD BALANCING ============== 47014 LDB: ============== END OF LOAD BALANCING =============== 47014 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47014 LDB: ============= START OF LOAD BALANCING ============== 47014.3 LDB: Largest compute 3084 load 0.045201 is 13.8% of average load 0.328382 LDB: Average compute 0.011196 is 3.4% of average load 0.328382 LDB: TIME 47014.3 LOAD: AVG 0.328382 MAX 0.354569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47014.3 LOAD: AVG 0.328382 MAX 0.354569 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47014.3 LOAD: AVG 0.328382 MAX 0.345523 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47014.3 LDB: =============== DONE WITH MIGRATION ================ 47014.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43756500 -631.575 -180.422 -275.598 -180.422 -441.876 202.199 -275.598 202.199 -978.733 GPRESSURE: 43756500 -630.176 -64.2636 -238.316 -72.8968 -337.49 252.362 -265.479 288.94 -1032.12 PRESSAVG: 43756500 18.9517 31.8266 61.9407 31.8266 -38.3544 -16.7393 61.9407 -16.7393 6.31509 GPRESSAVG: 43756500 19.5112 29.8333 64.5887 32.9177 -37.6417 -16.1113 63.6848 -17.2427 6.82904 TIMING: 43756500 CPU: 47015.2, 0.00927916/step Wall: 47015.2, 0.00927916/step, 16.0929 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43756500 1911.0960 10494.8468 6929.8538 91.9572 -81256.1552 373.5720 0.0000 0.0000 24233.3961 -37221.4333 307.9612 -61454.8294 -37040.6253 310.1536 -684.0610 -666.5943 350175.3778 -4.3625 -3.7672 PRESSURE: 43757000 6.30111 166.594 307.987 166.594 -138.192 66.9021 307.987 66.9021 -209.444 GPRESSURE: 43757000 97.8622 153.072 292.718 211.164 -150.077 71.0505 358.348 -55.5417 -227.924 PRESSAVG: 43757000 57.1762 47.3948 34.6106 47.3948 -69.3019 8.62601 34.6106 8.62601 -25.5492 GPRESSAVG: 43757000 56.378 49.1188 33.5074 47.4168 -68.7867 8.89953 35.2954 8.63612 -27.024 TIMING: 43757000 CPU: 47019.9, 0.00927347/step Wall: 47019.9, 0.00927347/step, 16.0817 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43757000 1904.3205 10434.2268 6873.4837 91.8940 -81562.4151 556.5423 0.0000 0.0000 24544.3360 -37157.6120 311.9126 -61701.9480 -36977.6994 309.3050 -113.7782 -93.3797 350023.6474 -12.5583 -13.1442 PRESSURE: 43757500 -518.601 -261.252 113.136 -261.252 -601.081 267.545 113.136 267.545 273.804 GPRESSURE: 43757500 -407.056 -215.257 105.948 -184.747 -660.325 352.373 38.4668 113.437 297.61 PRESSAVG: 43757500 -8.82811 47.8201 71.7861 47.8201 28.8831 13.129 71.7861 13.129 3.55047 GPRESSAVG: 43757500 -6.78999 47.012 72.4584 46.0321 26.656 13.317 72.2477 12.4859 3.37134 TIMING: 43757500 CPU: 47024.5, 0.00927143/step Wall: 47024.5, 0.00927143/step, 16.0769 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43757500 1856.8079 10509.6583 6886.0510 83.4317 -81478.9807 614.8945 0.0000 0.0000 24392.5067 -37135.6307 309.9831 -61528.1374 -36955.5178 310.4027 -281.9596 -256.5900 350636.6874 7.8685 7.7458 LDB: ============= START OF LOAD BALANCING ============== 47028.8 LDB: ============== END OF LOAD BALANCING =============== 47028.8 LDB: =============== DONE WITH MIGRATION ================ 47028.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47029.2 LDB: Largest compute 3070 load 0.041809 is 12.7% of average load 0.330116 LDB: Average compute 0.011240 is 3.4% of average load 0.330116 LDB: TIME 47029.2 LOAD: AVG 0.330116 MAX 0.357933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47029.2 LOAD: AVG 0.330116 MAX 0.357933 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47029.2 LOAD: AVG 0.330116 MAX 0.347944 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47029.2 LDB: =============== DONE WITH MIGRATION ================ 47029.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43758000 2.77827 -276.221 -37.4985 -276.221 245.85 315.048 -37.4985 315.048 -276.517 GPRESSURE: 43758000 53.1235 -289.405 -141.675 -235.666 213.123 219.459 48.8549 270.043 -188.951 PRESSAVG: 43758000 -47.4711 10.9008 45.6705 10.9008 -15.548 -34.6552 45.6705 -34.6552 -2.90904 GPRESSAVG: 43758000 -48.5864 9.06306 46.8432 12.2589 -15.1546 -34.6624 45.0119 -36.9538 -4.84581 TIMING: 43758000 CPU: 47029.1, 0.00928211/step Wall: 47029.1, 0.00928211/step, 16.0941 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43758000 1882.7585 10547.6655 6806.8767 93.5990 -81647.4831 703.9919 0.0000 0.0000 24483.2649 -37129.3265 311.1365 -61612.5914 -36939.8776 310.2952 -9.2964 25.7652 348995.1157 -21.9760 -22.8623 PRESSURE: 43758500 253.916 -151.926 49.38 -151.926 -225.006 -143.937 49.38 -143.937 303.787 GPRESSURE: 43758500 41.3616 -206.265 42.2423 -110.107 -14.8126 -149.854 -270.013 -220.389 381.929 PRESSAVG: 43758500 -76.205 -62.0085 44.7487 -62.0085 25.49 21.5741 44.7487 21.5741 7.98102 GPRESSAVG: 43758500 -76.7587 -61.2626 43.597 -62.8923 27.0151 20.1367 45.4231 20.9505 7.71829 TIMING: 43758500 CPU: 47033.7, 0.00923352/step Wall: 47033.7, 0.00923352/step, 16.0086 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43758500 1927.8226 10580.9320 6920.5352 88.8229 -81294.2124 496.8604 0.0000 0.0000 24406.7460 -36872.4934 310.1641 -61279.2394 -36693.3573 311.2504 110.8990 136.1593 350676.9571 -14.2446 -14.0084 PRESSURE: 43759000 -40.7435 406.246 -269.29 406.246 -252.942 -394.289 -269.29 -394.289 -43.8847 GPRESSURE: 43759000 -103.727 454.402 -220.707 161.355 -216.24 -289.78 -115.514 -222.301 117.868 PRESSAVG: 43759000 41.867 8.5346 -2.78328 8.5346 -12.0295 -6.88251 -2.78328 -6.88251 25.1121 GPRESSAVG: 43759000 40.6647 8.9204 -4.30776 7.59847 -13.5347 -5.34956 -0.66422 -8.11796 24.5159 TIMING: 43759000 CPU: 47038.4, 0.00927832/step Wall: 47038.4, 0.00927832/step, 16.085 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43759000 1883.1212 10487.6963 6907.4926 88.8429 -81260.2846 542.5265 0.0000 0.0000 24286.1354 -37064.4698 308.6314 -61350.6052 -36883.8073 311.5165 -112.5235 -67.3664 351168.2421 18.3165 17.2153 LDB: ============= START OF LOAD BALANCING ============== 47043.6 LDB: ============== END OF LOAD BALANCING =============== 47043.6 LDB: =============== DONE WITH MIGRATION ================ 47043.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47044 LDB: Largest compute 732 load 0.043418 is 13.2% of average load 0.328350 LDB: Average compute 0.011191 is 3.4% of average load 0.328350 LDB: TIME 47044 LOAD: AVG 0.32835 MAX 0.355341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47044 LOAD: AVG 0.32835 MAX 0.355341 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47044 LOAD: AVG 0.32835 MAX 0.346148 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47044 LDB: =============== DONE WITH MIGRATION ================ 47044 Info: useSync: 1 useProxySync: 0 PRESSURE: 43759500 -177.325 -61.9853 -42.7214 -61.9853 -2.5915 -127.113 -42.7214 -127.113 -86.6031 GPRESSURE: 43759500 -111.067 -310.836 -49.9203 -14.0101 30.2155 -82.0495 -97.4257 -156.789 -73.6981 PRESSAVG: 43759500 -3.64982 -11.646 28.5891 -11.646 28.2285 54.4048 28.5891 54.4048 -5.30782 GPRESSAVG: 43759500 -2.43158 -11.8117 27.8499 -10.4054 29.5453 53.0406 30.5215 53.4496 -7.88469 TIMING: 43759500 CPU: 47043, 0.00926566/step Wall: 47043, 0.00926566/step, 16.0618 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43759500 1899.1292 10510.5546 6865.9054 99.0284 -81499.4151 738.7038 0.0000 0.0000 24334.6929 -37051.4008 309.2484 -61386.0937 -36874.1588 310.2623 -88.8400 -51.5167 351593.4322 6.4236 6.4097 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 186.209 125.281 -10.9813 125.281 103.683 65.4257 -10.9813 65.4257 -34.2918 GPRESSURE: 43760000 160.999 166.771 -12.3967 -137.884 151.054 -33.2198 87.3726 -79.146 28.5081 PRESSAVG: 43760000 29.9043 -12.7313 15.5014 -12.7313 -55.4916 -13.6581 15.5014 -13.6581 -16.5303 GPRESSAVG: 43760000 30.9273 -11.5796 15.9096 -13.1725 -56.2559 -14.1818 15.6249 -13.4659 -16.0478 TIMING: 43760000 CPU: 47047.6, 0.00925414/step Wall: 47047.6, 0.00925414/step, 16.0405 hours remaining, 3901.785156 MB of memory 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 1905.6968 10540.1218 6879.3936 94.5799 -81558.0877 741.4618 0.0000 0.0000 24375.8743 -37020.9596 309.7718 -61396.8339 -36850.6164 310.2751 85.2003 113.5202 351086.7644 -14.0392 -13.7921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43760000 PRESSURE: 43760500 524.345 275.292 -214.654 275.292 -48.8239 222.687 -214.654 222.687 -122.719 GPRESSURE: 43760500 499.206 139.182 -183.742 345.124 6.28654 87.3067 -239.577 306.903 -137.916 PRESSAVG: 43760500 -26.514 -9.69698 73.9703 -9.69698 -7.30882 48.4555 73.9703 48.4555 18.6902 GPRESSAVG: 43760500 -27.1979 -6.3802 72.7242 -10.6925 -8.37795 47.4637 74.2823 49.8172 19.4317 TIMING: 43760500 CPU: 47052.3, 0.00933534/step Wall: 47052.3, 0.00933534/step, 16.18 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43760500 1909.3703 10428.4139 6956.7426 96.9719 -81761.5707 761.9056 0.0000 0.0000 24395.4159 -37212.7505 310.0201 -61608.1664 -37029.7596 310.5397 117.6006 122.5256 349400.7421 -5.0442 -5.3814 LDB: ============= START OF LOAD BALANCING ============== 47058.5 LDB: ============== END OF LOAD BALANCING =============== 47058.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47058.5 LDB: ============= START OF LOAD BALANCING ============== 47058.9 LDB: Largest compute 732 load 0.045001 is 13.7% of average load 0.329336 LDB: Average compute 0.011259 is 3.4% of average load 0.329336 LDB: TIME 47058.9 LOAD: AVG 0.329336 MAX 0.361223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47058.9 LOAD: AVG 0.329336 MAX 0.361223 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47058.9 LOAD: AVG 0.329336 MAX 0.347215 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47058.9 LDB: =============== DONE WITH MIGRATION ================ 47058.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43761000 -292.711 242.635 175.135 242.635 -236.493 75.6184 175.135 75.6184 542.34 GPRESSURE: 43761000 -210.11 346.135 89.9186 289.157 -307.5 99.0252 -48.9956 74.8999 573.908 PRESSAVG: 43761000 29.5494 67.0546 -21.1851 67.0546 17.6895 6.88641 -21.1851 6.88641 0.949739 GPRESSAVG: 43761000 29.2649 65.6593 -22.9626 68.3277 17.7542 8.96325 -20.4196 6.45392 1.73166 TIMING: 43761000 CPU: 47057, 0.00931897/step Wall: 47057, 0.00931897/step, 16.1503 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43761000 1904.9188 10411.8715 6907.2270 84.4455 -81480.3491 587.7235 0.0000 0.0000 24396.7554 -37187.4073 310.0371 -61584.1628 -37011.1439 309.6199 4.3786 18.7660 349660.5849 16.0629 16.2503 PRESSURE: 43761500 98.043 -119.923 -45.8408 -119.923 -317.209 456.479 -45.8408 456.479 -544.643 GPRESSURE: 43761500 130.601 -47.8517 -109.893 -209.722 -368.519 484.585 -122.53 207.914 -443.29 PRESSAVG: 43761500 -41.1202 2.88423 -29.5386 2.88423 67.0647 12.0857 -29.5386 12.0857 -13.4296 GPRESSAVG: 43761500 -42.0721 0.809746 -28.519 2.19438 68.8362 11.5725 -31.1053 12.0726 -12.867 TIMING: 43761500 CPU: 47061.6, 0.00920725/step Wall: 47061.6, 0.00920725/step, 15.9554 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43761500 1923.6056 10463.4797 6908.6707 95.9244 -81379.6922 559.4128 0.0000 0.0000 24236.0110 -37192.5879 307.9944 -61428.5989 -37010.3939 309.9778 -254.6029 -227.0694 351543.4096 4.1716 4.6324 PRESSURE: 43762000 -231.917 78.06 -48.3436 78.06 12.132 -30.0932 -48.3436 -30.0932 -119.067 GPRESSURE: 43762000 -2.25137 13.4313 89.1584 18.3145 -28.422 -24.9752 -18.5737 -193.549 -202.125 PRESSAVG: 43762000 -65.9543 49.4748 21.8574 49.4748 43.0156 13.3729 21.8574 13.3729 9.17856 GPRESSAVG: 43762000 -66.0593 47.844 23.3391 47.9538 41.9434 13.2914 18.635 13.3394 9.96328 TIMING: 43762000 CPU: 47066.2, 0.00924162/step Wall: 47066.2, 0.00924163/step, 16.0137 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43762000 1913.1561 10497.1480 6927.7813 93.9323 -81474.8877 649.3908 0.0000 0.0000 24532.5884 -36860.8909 311.7633 -61393.4793 -36690.8782 310.3204 -112.9507 -77.5994 351915.6554 -4.5867 -4.7175 PRESSURE: 43762500 102.729 79.1448 200.488 79.1448 -97.0572 -99.5187 200.488 -99.5187 -36.8539 GPRESSURE: 43762500 112.157 55.3706 148.439 -66.6725 -54.5306 -93.6252 162.299 -5.28701 -51.5023 PRESSAVG: 43762500 -44.3444 -23.9215 49.3062 -23.9215 48.6639 -41.7283 49.3062 -41.7283 3.1119 GPRESSAVG: 43762500 -44.1847 -21.8159 48.5675 -25.3315 49.0661 -40.6037 50.6056 -43.5714 3.20748 TIMING: 43762500 CPU: 47070.8, 0.00918716/step Wall: 47070.8, 0.00918716/step, 15.918 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43762500 1927.1308 10567.2983 6957.1510 89.1430 -81501.5707 737.7628 0.0000 0.0000 24433.0977 -36789.9870 310.4990 -61223.0848 -36605.8705 311.5499 -10.3940 2.0413 350672.2465 2.4771 2.6963 LDB: ============= START OF LOAD BALANCING ============== 47073.3 LDB: ============== END OF LOAD BALANCING =============== 47073.3 LDB: =============== DONE WITH MIGRATION ================ 47073.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47073.6 LDB: Largest compute 454 load 0.043454 is 13.2% of average load 0.328356 LDB: Average compute 0.011204 is 3.4% of average load 0.328356 LDB: TIME 47073.6 LOAD: AVG 0.328356 MAX 0.350256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47073.6 LOAD: AVG 0.328356 MAX 0.350256 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47073.6 LOAD: AVG 0.328356 MAX 0.346116 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47073.6 LDB: =============== DONE WITH MIGRATION ================ 47073.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43763000 -270.177 43.0514 -149.51 43.0514 168.002 -54.4435 -149.51 -54.4435 254.46 GPRESSURE: 43763000 -282.089 32.0615 -179.304 102.256 84.5123 -4.29835 -92.1855 -10.6334 392.131 PRESSAVG: 43763000 -98.6406 13.0717 -20.2842 13.0717 82.0098 10.4814 -20.2842 10.4814 2.30101 GPRESSAVG: 43763000 -99.1771 11.3383 -21.2516 14.7364 81.4401 11.1004 -19.1428 11.1189 3.667 TIMING: 43763000 CPU: 47075.4, 0.00928226/step Wall: 47075.4, 0.00928226/step, 16.0815 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43763000 1953.8243 10446.2302 6945.4183 86.5555 -81580.2258 739.6177 0.0000 0.0000 24507.2230 -36901.3568 311.4410 -61408.5798 -36718.2555 311.0815 50.7617 64.8515 351714.1577 -4.7766 -4.6900 PRESSURE: 43763500 -681.794 -28.2041 -124.29 -28.2041 -654.962 -137.785 -124.29 -137.785 -596.996 GPRESSURE: 43763500 -594.635 126.567 -120.785 -53.9074 -659.211 -83.1731 -137.283 -141.205 -595.294 PRESSAVG: 43763500 -45.6972 -18.7937 8.21713 -18.7937 61.0568 -35.803 8.21713 -35.803 -22.2318 GPRESSAVG: 43763500 -46.43 -18.1812 7.78603 -19.5808 59.6497 -35.8644 5.81528 -38.6752 -21.4014 TIMING: 43763500 CPU: 47080, 0.00923275/step Wall: 47080, 0.00923275/step, 15.9945 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43763500 2017.2540 10331.8399 6877.2203 78.4643 -81352.5344 636.7907 0.0000 0.0000 24360.0670 -37050.8983 309.5709 -61410.9653 -36868.4723 310.6970 -644.5838 -616.3801 351929.2373 -2.2907 -2.7272 PRESSURE: 43764000 -244.212 -109.577 -230.531 -109.577 78.8594 -139.337 -230.531 -139.337 -302.856 GPRESSURE: 43764000 -202.172 -360.687 -313.082 -35.7075 99.6365 -138.188 -295.056 -58.4777 -266.22 PRESSAVG: 43764000 -84.5443 -36.4984 -41.3476 -36.4984 25.8326 -37.6181 -41.3476 -37.6181 12.8765 GPRESSAVG: 43764000 -85.4498 -38.8733 -39.5721 -35.6433 29.7204 -37.605 -40.2863 -35.8114 12.743 TIMING: 43764000 CPU: 47084.7, 0.00921544/step Wall: 47084.7, 0.00921544/step, 15.9632 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43764000 1908.3822 10457.7498 6905.3610 89.3065 -81214.6425 507.9212 0.0000 0.0000 24449.3538 -36896.5679 310.7056 -61345.9218 -36705.4532 310.0960 -156.0695 -122.9186 350928.0203 -15.2784 -14.3288 LDB: ============= START OF LOAD BALANCING ============== 47088 LDB: ============== END OF LOAD BALANCING =============== 47088 LDB: =============== DONE WITH MIGRATION ================ 47088 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47088.4 LDB: Largest compute 1040 load 0.041625 is 12.7% of average load 0.328952 LDB: Average compute 0.011202 is 3.4% of average load 0.328952 LDB: TIME 47088.4 LOAD: AVG 0.328952 MAX 0.352882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47088.4 LOAD: AVG 0.328952 MAX 0.352882 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47088.4 LOAD: AVG 0.328952 MAX 0.346596 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47088.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47088.4 PRESSURE: 43764500 286.075 134.064 -568.198 134.064 -134.765 -108.142 -568.198 -108.142 22.4918 GPRESSURE: 43764500 266.881 5.44751 -568.1 288.362 -222.567 23.2732 -523.515 -157.464 199.945 PRESSAVG: 43764500 42.0244 -25.3945 -0.996947 -25.3945 48.5343 13.3892 -0.996947 13.3892 -15.2838 GPRESSAVG: 43764500 42.4561 -25.0433 0.558396 -23.9396 48.5707 12.4881 -3.43592 14.7254 -14.7721 TIMING: 43764500 CPU: 47089.3, 0.0092661/step Wall: 47089.3, 0.0092661/step, 16.0497 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43764500 1947.8490 10410.5836 6864.7395 97.2722 -81532.9102 868.0039 0.0000 0.0000 24467.3094 -36877.1526 310.9338 -61344.4620 -36703.3803 310.6556 57.9341 81.4199 350388.7704 25.0916 25.4183 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 -248.795 -142.325 69.0311 -142.325 583.216 127.532 69.0311 127.532 185.682 GPRESSURE: 43765000 -47.6897 -30.5266 144.574 -150.227 406.643 13.1548 34.1111 -60.1297 243.854 PRESSAVG: 43765000 12.3571 -4.03026 14.0834 -4.03026 6.04069 -10.548 14.0834 -10.548 -12.2382 GPRESSAVG: 43765000 14.4942 -4.97822 13.8547 -5.19452 5.25829 -10.1349 13.7534 -9.4553 -12.63 TIMING: 43765000 CPU: 47093.9, 0.00928795/step Wall: 47093.9, 0.00928795/step, 16.0862 hours remaining, 3901.785156 MB of memory 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 1904.9844 10457.9947 6895.8862 96.6166 -81549.6635 711.6940 0.0000 0.0000 24318.7119 -37163.7757 309.0454 -61482.4876 -36990.2021 310.2131 173.3677 200.9357 350859.5042 2.0532 2.3742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43765000 PRESSURE: 43765500 -69.1855 109.907 251.866 109.907 58.3149 261.892 251.866 261.892 336.149 GPRESSURE: 43765500 11.296 120.126 310.978 -32.3354 242.415 216.024 143.865 182.536 157.692 PRESSAVG: 43765500 -37.2479 -27.5642 60.2832 -27.5642 41.4742 32.4427 60.2832 32.4427 -2.54693 GPRESSAVG: 43765500 -35.9364 -28.1442 61.7167 -27.6376 40.9878 32.2549 61.8242 32.5863 -2.33612 TIMING: 43765500 CPU: 47098.6, 0.00927025/step Wall: 47098.6, 0.00927024/step, 16.0543 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43765500 1859.0130 10488.1561 6888.0992 89.5741 -80935.1480 354.6404 0.0000 0.0000 24355.0550 -36900.6102 309.5072 -61255.6652 -36727.4046 309.9709 108.4262 137.1342 350487.8777 0.5598 0.9051 LDB: ============= START OF LOAD BALANCING ============== 47102.9 LDB: ============== END OF LOAD BALANCING =============== 47102.9 LDB: =============== DONE WITH MIGRATION ================ 47102.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47103.2 LDB: Largest compute 3083 load 0.043511 is 13.2% of average load 0.330214 LDB: Average compute 0.011254 is 3.4% of average load 0.330214 LDB: TIME 47103.2 LOAD: AVG 0.330214 MAX 0.359399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47103.3 LOAD: AVG 0.330214 MAX 0.359399 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47103.3 LOAD: AVG 0.330214 MAX 0.348114 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47103.3 LDB: =============== DONE WITH MIGRATION ================ 47103.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43766000 71.7755 -14.1802 104.74 -14.1802 544.01 -31.8309 104.74 -31.8309 -327.931 GPRESSURE: 43766000 -128.202 -211.288 33.6257 14.0765 675.5 42.4377 130.121 -29.4462 -175.227 PRESSAVG: 43766000 -38.3052 -29.5869 -18.2446 -29.5869 -0.0600036 29.9491 -18.2446 29.9491 2.80841 GPRESSAVG: 43766000 -38.2057 -28.6997 -17.6569 -28.1934 -0.0492341 31.4432 -17.6711 28.5781 2.26896 TIMING: 43766000 CPU: 47103.2, 0.00929003/step Wall: 47103.2, 0.00929003/step, 16.0872 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43766000 1896.3895 10345.5901 6888.5067 90.8620 -81718.5354 726.7423 0.0000 0.0000 24403.2455 -37367.1993 310.1196 -61770.4448 -37182.3771 309.3182 95.9516 124.0236 349592.7120 -11.8523 -11.9953 PRESSURE: 43766500 118.105 145.915 -31.2468 145.915 -169.295 -392.383 -31.2468 -392.383 122.171 GPRESSURE: 43766500 -22.9228 135.235 -85.2066 154.239 -67.4712 -478.239 -87.9458 -134.023 201.686 PRESSAVG: 43766500 -0.256443 1.6246 -63.878 1.6246 14.0943 -3.77508 -63.878 -3.77508 9.56573 GPRESSAVG: 43766500 0.719714 0.65708 -64.0362 0.378801 13.7232 -2.72426 -65.6549 -1.66883 8.8088 TIMING: 43766500 CPU: 47107.8, 0.00927113/step Wall: 47107.8, 0.00927113/step, 16.0532 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43766500 1870.9737 10369.9894 6887.1589 89.5025 -81450.2777 570.2323 0.0000 0.0000 24468.7958 -37193.6251 310.9526 -61662.4208 -37014.3813 309.6411 23.6606 37.0974 349344.5784 7.8012 7.7506 PRESSURE: 43767000 -266.771 162.053 -74.0951 162.053 -59.4509 -254.289 -74.0951 -254.289 -239.666 GPRESSURE: 43767000 -254.438 141.994 -94.7066 183.829 74.64 -316.477 -36.3182 -120.867 -282.133 PRESSAVG: 43767000 20.3075 -1.92814 -1.01075 -1.92814 -17.3291 -32.5265 -1.01075 -32.5265 -0.179423 GPRESSAVG: 43767000 19.8533 -1.50877 -1.73184 -4.41174 -16.6931 -33.027 -1.27172 -33.0818 0.117483 TIMING: 43767000 CPU: 47112.5, 0.00926816/step Wall: 47112.5, 0.00926816/step, 16.0468 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43767000 1884.5672 10367.7998 6857.4644 99.3584 -81067.2227 379.8496 0.0000 0.0000 24364.7606 -37113.4226 309.6305 -61478.1832 -36933.2026 309.5347 -188.6292 -153.9770 349926.4311 0.9330 1.0926 LDB: ============= START OF LOAD BALANCING ============== 47117.7 LDB: ============== END OF LOAD BALANCING =============== 47117.7 LDB: =============== DONE WITH MIGRATION ================ 47117.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47118.1 LDB: Largest compute 238 load 0.043858 is 13.3% of average load 0.328543 LDB: Average compute 0.011206 is 3.4% of average load 0.328543 LDB: TIME 47118.1 LOAD: AVG 0.328543 MAX 0.354433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47118.1 LOAD: AVG 0.328543 MAX 0.354433 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47118.1 LOAD: AVG 0.328543 MAX 0.346106 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47118.1 LDB: =============== DONE WITH MIGRATION ================ 47118.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43767500 -128.926 192.447 -311.714 192.447 -402.393 39.4634 -311.714 39.4634 281.682 GPRESSURE: 43767500 -250.944 242.568 -261.437 456.959 -350.656 204.022 -404.24 -5.25626 313.563 PRESSAVG: 43767500 -22.8281 28.2956 41.223 28.2956 71.2043 26.1365 41.223 26.1365 14.9327 GPRESSAVG: 43767500 -22.607 29.1688 42.396 27.5109 71.8092 26.4416 40.4469 26.8703 14.362 TIMING: 43767500 CPU: 47117.1, 0.00926545/step Wall: 47117.1, 0.00926545/step, 16.0408 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43767500 1939.0637 10434.2383 6864.4255 88.6568 -80874.0271 461.0186 0.0000 0.0000 24395.2597 -36691.3646 310.0181 -61086.6242 -36513.0756 310.8778 -83.2123 -96.0126 352372.8158 21.1030 21.1881 PRESSURE: 43768000 240.872 -14.1502 275.913 -14.1502 258.889 65.6667 275.913 65.6667 272.034 GPRESSURE: 43768000 407.327 2.28184 256.639 -7.85916 195.672 -8.68526 200.087 20.3746 248.058 PRESSAVG: 43768000 -24.8186 -13.8696 21.8094 -13.8696 21.5487 -28.6259 21.8094 -28.6259 -1.95302 GPRESSAVG: 43768000 -26.6184 -15.3529 21.7027 -13.3379 19.9811 -27.7228 22.7881 -26.8182 0.0190538 TIMING: 43768000 CPU: 47121.8, 0.00927684/step Wall: 47121.8, 0.00927684/step, 16.0592 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43768000 1935.4860 10396.8633 6880.6674 94.1599 -81102.8147 737.1920 0.0000 0.0000 24416.1079 -36642.3382 310.2831 -61058.4461 -36463.1955 312.1086 257.2650 283.6853 350575.6007 -1.7410 -2.2061 PRESSURE: 43768500 -229.945 82.4481 -246.346 82.4481 -425.37 -132.593 -246.346 -132.593 149.404 GPRESSURE: 43768500 -243.988 -3.79146 -292.713 135.086 -331.21 -165.248 42.6094 39.0827 107.273 PRESSAVG: 43768500 -3.03298 -14.6419 19.0811 -14.6419 17.1328 9.95077 19.0811 9.95077 8.35132 GPRESSAVG: 43768500 -2.49715 -15.1264 19.5483 -14.4205 17.5684 10.6744 20.5319 9.83935 9.09855 TIMING: 43768500 CPU: 47126.4, 0.00927444/step Wall: 47126.4, 0.00927444/step, 16.0538 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43768500 1950.7241 10521.4423 6849.7739 96.1100 -81381.3257 763.5277 0.0000 0.0000 24481.1350 -36718.6126 311.1094 -61199.7477 -36545.3265 311.8917 -168.6371 -155.9749 350105.0948 7.4837 8.0566 LDB: ============= START OF LOAD BALANCING ============== 47132.6 LDB: ============== END OF LOAD BALANCING =============== 47132.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47132.6 LDB: ============= START OF LOAD BALANCING ============== 47133 LDB: Largest compute 1040 load 0.044901 is 13.6% of average load 0.329804 LDB: Average compute 0.011250 is 3.4% of average load 0.329804 LDB: TIME 47133 LOAD: AVG 0.329804 MAX 0.361444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47133 LOAD: AVG 0.329804 MAX 0.361444 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47133 LOAD: AVG 0.329804 MAX 0.347559 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47133 LDB: =============== DONE WITH MIGRATION ================ 47133 Info: useSync: 1 useProxySync: 0 PRESSURE: 43769000 -296.434 -108.71 18.7705 -108.71 -432.331 -242.707 18.7705 -242.707 -244.018 GPRESSURE: 43769000 -180.945 3.04643 -12.4153 45.3603 -358.451 -316.449 85.7428 -167.609 -328.743 PRESSAVG: 43769000 -44.0882 16.4763 31.649 16.4763 121.99 -9.36707 31.649 -9.36707 47.3381 GPRESSAVG: 43769000 -42.8318 18.9693 30.5001 17.1648 122.647 -10.0957 32.516 -9.82216 46.3454 TIMING: 43769000 CPU: 47131.1, 0.00935837/step Wall: 47131.1, 0.00935837/step, 16.1978 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43769000 1952.9032 10488.3108 6856.4352 97.0601 -81172.4419 503.8374 0.0000 0.0000 24470.7956 -36803.0995 310.9781 -61273.8952 -36630.9561 311.9204 -324.2613 -289.3798 350078.3036 41.7465 42.0535 PRESSURE: 43769500 177.008 -23.7878 50.1678 -23.7878 -670.742 -382.019 50.1678 -382.019 -9.26997 GPRESSURE: 43769500 175.978 -9.68794 3.00575 119.295 -618.082 -355.566 -27.7101 -255.475 -4.37387 PRESSAVG: 43769500 -110.771 7.98375 -24.687 7.98375 59.2933 -39.4422 -24.687 -39.4422 -0.618376 GPRESSAVG: 43769500 -110.349 6.61556 -23.9599 7.85475 59.679 -36.6984 -24.8788 -39.975 -0.262355 TIMING: 43769500 CPU: 47135.8, 0.00938839/step Wall: 47135.8, 0.00938839/step, 16.2484 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43769500 1955.1009 10475.2514 6898.1277 85.1006 -81372.2938 620.8238 0.0000 0.0000 24562.6163 -36775.2732 312.1449 -61337.8894 -36588.2563 311.4575 -167.6683 -148.8260 348991.6819 -17.3654 -16.9775 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 -66.4004 -181.865 8.85887 -181.865 581.999 -332.895 8.85887 -332.895 356.209 GPRESSURE: 43770000 68.6632 -255.697 -17.2749 -79.1036 580.773 -316.253 175.275 -214.562 298.832 PRESSAVG: 43770000 -28.5969 4.65317 13.8101 4.65317 39.6055 -18.9146 13.8101 -18.9146 -10.144 GPRESSAVG: 43770000 -26.9445 7.12452 13.5249 2.75804 39.273 -20.178 15.2519 -18.1363 -8.96571 TIMING: 43770000 CPU: 47140.4, 0.0092698/step Wall: 47140.4, 0.00926979/step, 16.0419 hours remaining, 3901.785156 MB of memory 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 1891.7310 10382.5748 6886.6315 90.7771 -81645.3961 941.1224 0.0000 0.0000 24443.8917 -37008.6676 310.6362 -61452.5594 -36827.3188 311.3946 290.6024 316.0892 350115.9978 0.2882 1.1210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43770000 PRESSURE: 43770500 536.54 -62.7318 460.166 -62.7318 332.979 -31.9488 460.166 -31.9488 -317.774 GPRESSURE: 43770500 566.505 -81.5225 387.011 149.204 361.642 -126.279 319.753 -18.8317 -329.591 PRESSAVG: 43770500 -46.513 36.3652 3.76153 36.3652 33.8745 -47.9971 3.76153 -47.9971 40.0904 GPRESSAVG: 43770500 -48.3878 34.7479 4.53787 37.1496 34.3026 -47.3737 2.20487 -47.6202 40.9054 TIMING: 43770500 CPU: 47145, 0.00928926/step Wall: 47145, 0.00928926/step, 16.0743 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43770500 1872.4050 10662.2340 6876.9759 87.3587 -81395.9449 723.1465 0.0000 0.0000 24150.4896 -37023.3353 306.9076 -61173.8249 -36849.7913 310.8022 183.9149 199.5187 348947.5430 9.1506 8.9401 LDB: ============= START OF LOAD BALANCING ============== 47147.5 LDB: ============== END OF LOAD BALANCING =============== 47147.5 LDB: =============== DONE WITH MIGRATION ================ 47147.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47147.9 LDB: Largest compute 1040 load 0.045428 is 13.8% of average load 0.329242 LDB: Average compute 0.011223 is 3.4% of average load 0.329242 LDB: TIME 47147.9 LOAD: AVG 0.329242 MAX 0.358041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47147.9 LOAD: AVG 0.329242 MAX 0.358041 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47147.9 LOAD: AVG 0.329242 MAX 0.347147 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47147.9 LDB: =============== DONE WITH MIGRATION ================ 47147.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43771000 334.088 17.43 243.263 17.43 22.7676 175.883 243.263 175.883 3.36269 GPRESSURE: 43771000 225.532 -47.6317 298.113 -185.009 143.058 181.933 59.3356 211.673 11.721 PRESSAVG: 43771000 15.1164 1.70542 51.4161 1.70542 48.6303 9.23735 51.4161 9.23735 -2.13045 GPRESSAVG: 43771000 14.5136 0.521438 51.9878 -0.35229 46.9565 8.47874 51.9411 11.3037 -2.04174 TIMING: 43771000 CPU: 47149.7, 0.00933641/step Wall: 47149.7, 0.00933641/step, 16.1546 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43771000 1926.8351 10396.0723 6930.4369 87.5724 -81537.4672 773.8872 0.0000 0.0000 24465.2632 -36957.4001 310.9077 -61422.6633 -36785.1699 311.2488 120.0728 126.7704 350244.0546 20.5388 19.8094 PRESSURE: 43771500 373.579 19.0488 53.6134 19.0488 -54.5029 54.9009 53.6134 54.9009 309.629 GPRESSURE: 43771500 245.646 -18.2627 126.143 88.5809 96.9616 -2.21642 -9.91289 75.1675 357.603 PRESSAVG: 43771500 -31.9888 24.0111 39.8123 24.0111 25.89 -18.7722 39.8123 -18.7722 7.90171 GPRESSAVG: 43771500 -32.1856 24.6916 39.5588 23.0242 23.0517 -18.577 37.6168 -19.6432 6.48415 TIMING: 43771500 CPU: 47154.4, 0.00929886/step Wall: 47154.4, 0.00929886/step, 16.0883 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43771500 1887.2854 10432.3884 6938.7143 95.1882 -81331.0812 583.8552 0.0000 0.0000 24280.9627 -37112.6870 308.5656 -61393.6498 -36944.9457 310.1156 209.5684 233.4038 349770.5943 0.6010 -0.8833 PRESSURE: 43772000 615.53 11.6057 -225.501 11.6057 646.964 -74.5584 -225.501 -74.5584 -263.606 GPRESSURE: 43772000 660.174 -152.872 -201.436 -178.457 625.935 -15.9982 -187.885 -340.692 -227.894 PRESSAVG: 43772000 -81.3169 15.8458 75.6417 15.8458 24.5025 44.0941 75.6417 44.0941 1.95912 GPRESSAVG: 43772000 -81.8085 16.2117 74.5344 13.7209 23.0467 44.0271 77.6894 43.511 1.88661 TIMING: 43772000 CPU: 47159, 0.00928606/step Wall: 47159, 0.00928606/step, 16.0649 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43772000 1876.9112 10511.9264 6871.5832 75.6384 -81262.2289 655.4553 0.0000 0.0000 24208.1902 -37062.5242 307.6408 -61270.7144 -36891.5640 309.2947 332.9627 352.7384 349334.5480 -18.2851 -18.9584 LDB: ============= START OF LOAD BALANCING ============== 47162.4 LDB: ============== END OF LOAD BALANCING =============== 47162.4 LDB: =============== DONE WITH MIGRATION ================ 47162.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47162.8 LDB: Largest compute 666 load 0.041438 is 12.6% of average load 0.330072 LDB: Average compute 0.011242 is 3.4% of average load 0.330072 LDB: TIME 47162.8 LOAD: AVG 0.330072 MAX 0.361839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47162.8 LOAD: AVG 0.330072 MAX 0.361839 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47162.8 LOAD: AVG 0.330072 MAX 0.347514 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47162.8 LDB: =============== DONE WITH MIGRATION ================ 47162.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43772500 -57.8707 224.864 250.101 224.864 33.6556 -151.939 250.101 -151.939 -413.587 GPRESSURE: 43772500 -217.74 -18.6192 95.1196 98.3211 108.282 -208.387 5.98049 -114.277 -225.692 PRESSAVG: 43772500 -63.7273 17.1728 -6.4241 17.1728 48.3403 41.1276 -6.4241 41.1276 17.3445 GPRESSAVG: 43772500 -62.8337 18.0636 -5.83979 17.6719 49.2282 40.6136 -6.70718 39.5315 15.2509 TIMING: 43772500 CPU: 47163.7, 0.00934482/step Wall: 47163.7, 0.00934482/step, 16.1652 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43772500 1904.5376 10407.9339 6891.8425 94.6303 -81388.4137 618.0114 0.0000 0.0000 24453.2310 -37018.2269 310.7548 -61471.4579 -36840.6674 310.2245 -145.9341 -111.7170 350165.7100 0.6525 0.5485 PRESSURE: 43773000 172.193 146.363 -36.2898 146.363 164.268 -140.597 -36.2898 -140.597 420.023 GPRESSURE: 43773000 382.88 43.9955 -133.701 151.631 189.596 -131.372 64.5888 -290.114 203.541 PRESSAVG: 43773000 23.13 7.34865 40.6721 7.34865 -5.22976 4.81255 40.6721 4.81255 -7.97654 GPRESSAVG: 43773000 24.1209 7.81262 38.6371 7.44109 -5.21255 6.53035 40.0699 2.47637 -7.8955 TIMING: 43773000 CPU: 47168.3, 0.0092777/step Wall: 47168.3, 0.0092777/step, 16.0479 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43773000 1986.8010 10381.1779 6940.5150 93.4308 -81522.9268 975.0232 0.0000 0.0000 24377.3414 -36768.6376 309.7904 -61145.9790 -36587.6764 311.2303 252.1615 258.6723 349926.9807 3.3079 3.6710 PRESSURE: 43773500 54.8242 -29.0028 4.68414 -29.0028 31.0598 193.09 4.68414 193.09 109.733 GPRESSURE: 43773500 63.6878 -131.13 2.29844 -153.834 -7.79762 129.775 -62.9533 8.63635 109.476 PRESSAVG: 43773500 -55.7801 56.3842 39.1929 56.3842 45.1838 57.0618 39.1929 57.0618 12.9487 GPRESSAVG: 43773500 -59.0217 57.3075 40.8678 59.3564 44.5288 55.7454 37.7742 58.396 13.8723 TIMING: 43773500 CPU: 47172.9, 0.00925279/step Wall: 47172.9, 0.00925279/step, 16.0035 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43773500 1970.1254 10504.5752 6908.2926 88.5677 -81179.6008 423.4521 0.0000 0.0000 24509.6947 -36774.8931 311.4724 -61284.5878 -36601.7554 311.3664 65.2058 55.1221 350977.8952 0.7842 -0.2069 LDB: ============= START OF LOAD BALANCING ============== 47177.3 LDB: ============== END OF LOAD BALANCING =============== 47177.3 LDB: =============== DONE WITH MIGRATION ================ 47177.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47177.6 LDB: Largest compute 666 load 0.041080 is 12.5% of average load 0.329418 LDB: Average compute 0.011245 is 3.4% of average load 0.329418 LDB: TIME 47177.6 LOAD: AVG 0.329418 MAX 0.369879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47177.6 LOAD: AVG 0.329418 MAX 0.369879 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47177.6 LOAD: AVG 0.329418 MAX 0.346934 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47177.6 LDB: =============== DONE WITH MIGRATION ================ 47177.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43774000 501.088 273.957 -128.489 273.957 249.896 -347.511 -128.489 -347.511 102.642 GPRESSURE: 43774000 577.532 210.037 -308.279 201.885 334.606 -322.051 -76.6522 -294.171 94.3557 PRESSAVG: 43774000 21.7165 53.3944 -8.38225 53.3944 -6.24203 -13.4026 -8.38225 -13.4026 -10.5787 GPRESSAVG: 43774000 20.1603 53.1996 -7.90553 53.0379 -6.06524 -13.3686 -9.18251 -12.0917 -11.3688 TIMING: 43774000 CPU: 47177.6, 0.00932672/step Wall: 47177.6, 0.00932672/step, 16.13 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43774000 1870.2370 10437.3455 6903.6572 102.4249 -80971.9935 602.7241 0.0000 0.0000 24385.9955 -36669.6093 309.9004 -61055.6049 -36498.1361 311.6450 284.5418 335.4978 350750.7023 1.6319 0.9087 PRESSURE: 43774500 142.589 142.02 42.2307 142.02 -801.317 77.0017 42.2307 77.0017 -607.969 GPRESSURE: 43774500 113.566 189.15 -20.4922 -19.7251 -805.05 133.263 14.8811 83.8469 -500.869 PRESSAVG: 43774500 5.87447 64.0985 8.07477 64.0985 2.47676 -55.7725 8.07477 -55.7725 6.52935 GPRESSAVG: 43774500 5.20947 65.919 9.43171 65.8385 2.24508 -57.4084 8.43131 -53.6106 7.2935 TIMING: 43774500 CPU: 47182.2, 0.00925158/step Wall: 47182.2, 0.00925158/step, 15.9988 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43774500 1907.1785 10388.9987 6962.4002 82.8848 -81344.3096 506.1546 0.0000 0.0000 24468.3736 -37028.3192 310.9473 -61496.6928 -36847.8642 310.8312 -422.2324 -397.4513 349916.6805 4.9602 4.9160 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 134.411 180.557 207.674 180.557 267.363 -176.173 207.674 -176.173 -180.292 GPRESSURE: 43775000 127.005 243.154 217.506 332.196 314.053 -47.7838 304.761 -229.965 -134.097 PRESSAVG: 43775000 1.71478 10.5365 56.5534 10.5365 22.7841 50.555 56.5534 50.555 0.597846 GPRESSAVG: 43775000 0.426872 8.77905 54.68 10.839 22.7432 50.7983 56.9245 46.7647 -0.311101 TIMING: 43775000 CPU: 47186.9, 0.00930039/step Wall: 47186.9, 0.00930039/step, 16.0819 hours remaining, 3901.785156 MB of memory 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 1864.9418 10347.3259 6913.3354 79.8206 -81603.0943 893.7743 0.0000 0.0000 24337.5085 -37166.3879 309.2842 -61503.8964 -36993.5147 309.3351 73.8271 102.3202 350306.3798 8.3656 7.6196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43775000 LDB: ============= START OF LOAD BALANCING ============== 47192.1 LDB: ============== END OF LOAD BALANCING =============== 47192.1 LDB: =============== DONE WITH MIGRATION ================ 47192.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47192.5 LDB: Largest compute 666 load 0.044785 is 13.6% of average load 0.329916 LDB: Average compute 0.011212 is 3.4% of average load 0.329916 LDB: TIME 47192.5 LOAD: AVG 0.329916 MAX 0.359878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47192.5 LOAD: AVG 0.329916 MAX 0.359878 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47192.5 LOAD: AVG 0.329916 MAX 0.347558 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47192.5 LDB: =============== DONE WITH MIGRATION ================ 47192.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43775500 -68.6853 -11.3463 31.6959 -11.3463 241.326 -44.5892 31.6959 -44.5892 534.922 GPRESSURE: 43775500 -87.4905 93.3627 -80.8232 16.2975 212.994 21.0087 -218.746 -97.9357 672.62 PRESSAVG: 43775500 -81.5811 26.6074 13.3743 26.6074 104.486 19.0651 13.3743 19.0651 -13.0413 GPRESSAVG: 43775500 -79.8154 26.2022 13.2312 28.8157 106.899 18.22 14.5341 20.3692 -14.3657 TIMING: 43775500 CPU: 47191.5, 0.00925919/step Wall: 47191.5, 0.00925919/step, 16.0094 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43775500 1973.4209 10465.7914 6873.4099 80.9865 -81471.9596 764.0610 0.0000 0.0000 24253.0695 -37061.2204 308.2112 -61314.2899 -36885.4913 309.3972 235.8543 266.0409 352723.5733 3.2878 4.2394 PRESSURE: 43776000 -328.468 66.843 111.112 66.843 -126.674 213.112 111.112 213.112 143.907 GPRESSURE: 43776000 -219.303 18.129 54.91 153.841 -220.036 247.688 172.803 38.2648 168.624 PRESSAVG: 43776000 -63.4514 14.6112 51.3684 14.6112 98.8775 -5.82121 51.3684 -5.82121 -25.174 GPRESSAVG: 43776000 -64.2168 15.8504 48.8031 13.4875 98.9769 -6.2195 51.4882 -6.60162 -24.0744 TIMING: 43776000 CPU: 47196.1, 0.00920361/step Wall: 47196.1, 0.00920361/step, 15.912 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43776000 1901.1302 10415.4521 6877.8874 97.0232 -81320.1325 749.0608 0.0000 0.0000 24429.2583 -36850.3204 310.4502 -61279.5787 -36670.9104 310.4481 -103.7451 -90.2383 352082.3099 3.4174 3.5619 PRESSURE: 43776500 -238.613 213.703 149.797 213.703 -372.362 -91.5698 149.797 -91.5698 -291.143 GPRESSURE: 43776500 -187.616 165.237 136.295 102.765 -405.596 54.0414 30.887 -298.895 -240.179 PRESSAVG: 43776500 -40.2686 15.3864 -11.7077 15.3864 36.7585 -5.05529 -11.7077 -5.05529 -15.7766 GPRESSAVG: 43776500 -40.0655 17.6508 -11.5864 14.7594 37.2587 -5.79213 -11.1277 -5.89372 -14.5186 TIMING: 43776500 CPU: 47200.8, 0.00928619/step Wall: 47200.8, 0.00928619/step, 16.0535 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43776500 1883.0597 10462.3821 6910.1673 90.9558 -81170.0210 563.0783 0.0000 0.0000 24459.0072 -36801.3704 310.8282 -61260.3777 -36626.6127 310.2539 -300.7060 -277.7967 352891.5886 -6.4289 -5.7751 LDB: ============= START OF LOAD BALANCING ============== 47206.9 LDB: ============== END OF LOAD BALANCING =============== 47206.9 LDB: =============== DONE WITH MIGRATION ================ 47206.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47207.3 LDB: Largest compute 3084 load 0.043422 is 13.2% of average load 0.329758 LDB: Average compute 0.011228 is 3.4% of average load 0.329758 LDB: TIME 47207.3 LOAD: AVG 0.329758 MAX 0.353043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47207.3 LOAD: AVG 0.329758 MAX 0.353043 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47207.3 LOAD: AVG 0.329758 MAX 0.347617 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47207.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47207.3 PRESSURE: 43777000 84.5184 -33.3224 155.069 -33.3224 -189.179 -167.64 155.069 -167.64 484.256 GPRESSURE: 43777000 153.684 107.947 39.7766 -10.5535 -284.659 -167.847 57.9164 -14.0841 560.021 PRESSAVG: 43777000 -87.3151 54.7877 -58.5297 54.7877 69.4095 -30.4486 -58.5297 -30.4486 -7.1307 GPRESSAVG: 43777000 -89.6376 55.0079 -59.5238 55.4196 69.2695 -31.3441 -58.6586 -28.9012 -4.84222 TIMING: 43777000 CPU: 47205.4, 0.00926912/step Wall: 47205.4, 0.00926912/step, 16.0227 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43777000 1901.5797 10370.1323 6894.8817 85.7694 -81379.1132 732.3718 0.0000 0.0000 24490.1997 -36904.1786 311.2246 -61394.3784 -36721.7896 310.3024 126.5319 143.0151 350543.6593 -8.3454 -8.4034 PRESSURE: 43777500 -932.942 -270.126 13.1812 -270.126 -305.516 314.19 13.1812 314.19 -106.568 GPRESSURE: 43777500 -832.427 -378.258 6.27667 -145.863 -364.309 499.473 71.6476 299.428 -94.1864 PRESSAVG: 43777500 -118.079 -14.0068 -1.68447 -14.0068 109.466 -43.3837 -1.68447 -43.3837 0.357208 GPRESSAVG: 43777500 -117.014 -15.875 -2.42402 -13.8866 108.375 -44.6918 -2.90531 -46.798 -0.370313 TIMING: 43777500 CPU: 47210, 0.00922847/step Wall: 47210, 0.00922847/step, 15.9512 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43777500 1907.5467 10479.3176 6896.9444 83.5869 -80981.3497 475.4875 0.0000 0.0000 24392.1030 -36746.3635 309.9780 -61138.4665 -36566.2622 310.4924 -448.3419 -430.3074 352359.0893 -2.7520 -3.0029 PRESSURE: 43778000 -143.604 63.7257 -282.667 63.7257 482.014 217.486 -282.667 217.486 359.649 GPRESSURE: 43778000 -118.956 110.174 -84.6437 -88.9867 386.107 49.7461 -322.072 5.17737 476.378 PRESSAVG: 43778000 -100.915 46.6293 -0.665944 46.6293 71.224 1.21936 -0.665944 1.21936 9.5804 GPRESSAVG: 43778000 -100.813 47.1241 -0.441199 46.0763 72.8958 0.861925 -0.119735 -0.0897243 8.70059 TIMING: 43778000 CPU: 47214.6, 0.00920516/step Wall: 47214.6, 0.00920515/step, 15.9096 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43778000 1920.9483 10389.4559 6843.9214 86.0503 -80851.3499 384.0843 0.0000 0.0000 24476.3435 -36750.5462 311.0486 -61226.8897 -36563.7894 311.4987 232.6863 247.8428 350697.7487 -6.7036 -6.4056 PRESSURE: 43778500 614.914 156.315 -85.7736 156.315 345.739 70.1677 -85.7736 70.1677 0.233956 GPRESSURE: 43778500 572.84 75.2294 -239.057 148.777 439.675 14.5054 -181.421 63.6282 31.7778 PRESSAVG: 43778500 -95.4545 33.036 25.7908 33.036 58.5639 -14.1595 25.7908 -14.1595 8.98803 GPRESSAVG: 43778500 -96.1693 35.2247 25.7157 32.6018 59.4797 -15.0424 25.4252 -13.0023 9.2178 TIMING: 43778500 CPU: 47219.2, 0.00926303/step Wall: 47219.2, 0.00926303/step, 16.0083 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43778500 1841.1508 10416.7512 6901.3874 100.0946 -81521.5060 854.8895 0.0000 0.0000 24272.5401 -37134.6922 308.4586 -61407.2324 -36958.4249 310.0084 320.2955 348.0977 350583.6997 -9.3009 -9.1573 LDB: ============= START OF LOAD BALANCING ============== 47221.7 LDB: ============== END OF LOAD BALANCING =============== 47221.7 LDB: =============== DONE WITH MIGRATION ================ 47221.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47222.1 LDB: Largest compute 238 load 0.043552 is 13.3% of average load 0.328505 LDB: Average compute 0.011209 is 3.4% of average load 0.328505 LDB: TIME 47222.1 LOAD: AVG 0.328505 MAX 0.361537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47222.1 LOAD: AVG 0.328505 MAX 0.361537 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47222.1 LOAD: AVG 0.328505 MAX 0.345764 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47222.1 LDB: =============== DONE WITH MIGRATION ================ 47222.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43779000 444.858 -181.137 -16.427 -181.137 -2.97557 100.394 -16.427 100.394 585.631 GPRESSURE: 43779000 495.258 -112.295 73.9968 -117.875 87.9418 3.62485 -192.185 88.5834 557.031 PRESSAVG: 43779000 0.341432 12.0469 -37.4041 12.0469 54.9237 0.235299 -37.4041 0.235299 -21.4163 GPRESSAVG: 43779000 0.350723 10.7869 -37.0488 11.0065 53.7215 0.486111 -37.5514 -0.141594 -21.5788 TIMING: 43779000 CPU: 47223.9, 0.00930993/step Wall: 47223.9, 0.00930993/step, 16.0881 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43779000 1873.2098 10501.3293 6955.5320 85.3257 -82017.1997 932.6520 0.0000 0.0000 24546.1046 -37123.0463 311.9351 -61669.1509 -36951.2681 310.0121 342.5048 380.0771 349243.7347 11.2829 10.8311 PRESSURE: 43779500 175.748 -97.2149 310.086 -97.2149 -314.494 23.9513 310.086 23.9513 -141.194 GPRESSURE: 43779500 228.629 -120.776 310.976 -95.4158 -271.345 5.80972 327.451 -27.1392 -154.884 PRESSAVG: 43779500 18.8001 -31.2988 -48.4434 -31.2988 -5.59675 -67.7391 -48.4434 -67.7391 -18.2032 GPRESSAVG: 43779500 17.5099 -31.3188 -47.8844 -29.8433 -5.35883 -67.8769 -49.9309 -67.7745 -18.7629 TIMING: 43779500 CPU: 47228.5, 0.00927431/step Wall: 47228.5, 0.00927431/step, 16.0252 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43779500 1915.3324 10523.1355 6910.5464 78.0234 -81559.5912 672.4063 0.0000 0.0000 24386.1408 -37074.0064 309.9023 -61460.1471 -36902.6356 309.4037 -93.3133 -65.8666 351018.9652 -1.6666 -2.2040 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 606.764 51.9242 -101.41 51.9242 293.384 142.158 -101.41 142.158 386.494 GPRESSURE: 43780000 630.779 -34.8278 -56.3723 94.3291 198.629 78.5618 -30.9364 377.528 431.871 PRESSAVG: 43780000 -42.1342 -6.68959 -19.8247 -6.68959 18.869 -36.0919 -19.8247 -36.0919 -20.9175 GPRESSAVG: 43780000 -42.9799 -6.38097 -20.0856 -5.61196 20.1305 -35.989 -19.4577 -36.678 -22.0148 TIMING: 43780000 CPU: 47233.2, 0.00928257/step Wall: 47233.2, 0.00928257/step, 16.0382 hours remaining, 3901.785156 MB of memory 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 1936.3262 10504.2357 6911.6179 88.6365 -81265.1230 657.4738 0.0000 0.0000 24204.2286 -36962.6043 307.5905 -61166.8329 -36789.9271 309.9728 428.8809 420.4263 350716.5545 -14.7275 -14.9547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43780000 LDB: ============= START OF LOAD BALANCING ============== 47236.6 LDB: ============== END OF LOAD BALANCING =============== 47236.6 LDB: =============== DONE WITH MIGRATION ================ 47236.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47236.9 LDB: Largest compute 454 load 0.044698 is 13.6% of average load 0.328260 LDB: Average compute 0.011187 is 3.4% of average load 0.328260 LDB: TIME 47236.9 LOAD: AVG 0.32826 MAX 0.357234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47236.9 LOAD: AVG 0.32826 MAX 0.357234 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47236.9 LOAD: AVG 0.32826 MAX 0.346066 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47236.9 LDB: =============== DONE WITH MIGRATION ================ 47236.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43780500 98.8662 -16.8348 -54.2915 -16.8348 -202.366 138.126 -54.2915 138.126 374.071 GPRESSURE: 43780500 77.5296 -1.90457 31.2255 35.1997 -210.689 73.5732 74.5416 181.877 452.397 PRESSAVG: 43780500 16.5143 -30.4284 -23.17 -30.4284 19.159 -20.5506 -23.17 -20.5506 16.2792 GPRESSAVG: 43780500 16.1438 -27.7549 -24.2583 -31.6984 18.9433 -21.2098 -22.6636 -19.5107 17.3931 TIMING: 43780500 CPU: 47237.8, 0.00928206/step Wall: 47237.8, 0.00928206/step, 16.036 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43780500 1929.0188 10368.7923 6913.7102 78.8473 -81566.8153 858.3473 0.0000 0.0000 24379.7918 -37038.3076 309.8216 -61418.0993 -36855.7840 309.7948 90.1903 106.4126 350654.1506 17.3175 17.4934 PRESSURE: 43781000 -147.249 -153.163 71.227 -153.163 -540.034 123.186 71.227 123.186 61.3898 GPRESSURE: 43781000 -84.7705 -98.8509 54.4143 -70.4335 -417.649 173.979 6.58713 262.309 -62.2311 PRESSAVG: 43781000 -1.63437 80.8736 -50.357 80.8736 86.6627 -20.6677 -50.357 -20.6677 -5.3058 GPRESSAVG: 43781000 -1.06744 78.8992 -50.7355 82.8844 85.6316 -20.2199 -51.5795 -19.2046 -5.83683 TIMING: 43781000 CPU: 47242.5, 0.009279/step Wall: 47242.5, 0.009279/step, 16.0295 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43781000 1899.2203 10445.7416 6936.2041 82.5329 -81038.2321 463.4458 0.0000 0.0000 24496.8555 -36714.2320 311.3092 -61211.0875 -36527.7276 310.1256 -208.6310 -188.2167 351198.3481 26.5742 26.2425 PRESSURE: 43781500 201.961 -169.081 -312.681 -169.081 31.0187 238.769 -312.681 238.769 -66.2667 GPRESSURE: 43781500 107.276 -86.3803 -380.534 -170.035 174.487 144.382 -301.34 236.027 20.4085 PRESSAVG: 43781500 -53.8415 -29.2943 -2.4398 -29.2943 37.4068 38.1011 -2.4398 38.1011 32.5003 GPRESSAVG: 43781500 -54.418 -28.1042 -3.31944 -30.855 37.4961 38.1174 -2.42183 36.0859 31.8681 TIMING: 43781500 CPU: 47247.1, 0.00920686/step Wall: 47247.1, 0.00920686/step, 15.9036 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43781500 1987.4290 10517.0233 6913.3776 103.0167 -81802.6035 950.9405 0.0000 0.0000 24424.9624 -36905.8540 310.3956 -61330.8164 -36735.0500 310.4418 55.5711 100.7239 349694.3881 5.3552 4.9821 LDB: ============= START OF LOAD BALANCING ============== 47251.4 LDB: ============== END OF LOAD BALANCING =============== 47251.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47251.4 LDB: ============= START OF LOAD BALANCING ============== 47251.7 LDB: Largest compute 454 load 0.043077 is 13.1% of average load 0.328514 LDB: Average compute 0.011212 is 3.4% of average load 0.328514 LDB: TIME 47251.7 LOAD: AVG 0.328514 MAX 0.352662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47251.7 LOAD: AVG 0.328514 MAX 0.352662 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47251.7 LOAD: AVG 0.328514 MAX 0.34596 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47251.8 LDB: =============== DONE WITH MIGRATION ================ 47251.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43782000 63.2336 277.848 285.84 277.848 485.959 -58.3604 285.84 -58.3604 -68.0801 GPRESSURE: 43782000 54.1656 207.825 279.776 444.829 511.745 5.74791 282.994 -43.4319 -23.2818 PRESSAVG: 43782000 -21.2562 -47.1793 23.858 -47.1793 44.4911 -61.9947 23.858 -61.9947 -12.5193 GPRESSAVG: 43782000 -19.6943 -47.4202 23.8229 -46.2226 42.7735 -62.0617 19.9638 -62.2073 -12.7544 TIMING: 43782000 CPU: 47251.7, 0.00928555/step Wall: 47251.7, 0.00928555/step, 16.0382 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43782000 1959.8481 10494.6617 6880.4273 89.2023 -81512.7171 785.3820 0.0000 0.0000 24394.9407 -36908.2550 310.0141 -61303.1958 -36734.4890 311.4143 160.3707 180.8762 349816.4616 3.5719 3.4416 PRESSURE: 43782500 -361.082 124.53 -62.0818 124.53 -549.414 -128.666 -62.0818 -128.666 170.213 GPRESSURE: 43782500 -365.408 108.991 -99.6107 56.416 -380.653 -132.166 71.9009 -95.3614 77.1418 PRESSAVG: 43782500 -67.9316 -9.12402 -26.74 -9.12402 18.1098 24.2083 -26.74 24.2083 -29.1235 GPRESSAVG: 43782500 -68.1975 -6.88598 -27.1095 -10.5414 18.4977 23.6967 -24.6712 24.1894 -29.2126 TIMING: 43782500 CPU: 47256.3, 0.00924352/step Wall: 47256.3, 0.00924352/step, 15.9643 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43782500 1932.1738 10466.1986 6902.3861 88.9093 -81619.3003 747.3473 0.0000 0.0000 24218.4004 -37263.8849 307.7706 -61482.2852 -37089.9466 310.2150 -246.7609 -222.9731 352440.2468 -26.3151 -26.3041 PRESSURE: 43783000 77.52 50.8046 -209.603 50.8046 -255.575 205.199 -209.603 205.199 -242.017 GPRESSURE: 43783000 114.851 132.014 -294.359 -70.9781 -205.929 10.8778 -113.696 176.604 -199.229 PRESSAVG: 43783000 -26.8864 32.3098 -4.58909 32.3098 8.80153 44.7202 -4.58909 44.7202 -20.1299 GPRESSAVG: 43783000 -26.495 33.3196 -6.55551 32.4973 10.3365 44.265 -4.55387 45.1786 -21.1489 TIMING: 43783000 CPU: 47260.9, 0.00923879/step Wall: 47260.9, 0.00923879/step, 15.9549 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43783000 1927.5366 10299.2482 6854.0717 99.7016 -81742.7510 725.7038 0.0000 0.0000 24611.5443 -37224.9451 312.7667 -61836.4893 -37043.5278 309.8303 -140.0237 -96.7688 350393.2344 -12.7383 -12.4358 LDB: ============= START OF LOAD BALANCING ============== 47266.2 LDB: ============== END OF LOAD BALANCING =============== 47266.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47266.2 LDB: ============= START OF LOAD BALANCING ============== 47266.5 LDB: Largest compute 1316 load 0.040992 is 12.5% of average load 0.327524 LDB: Average compute 0.011199 is 3.4% of average load 0.327524 LDB: TIME 47266.5 LOAD: AVG 0.327524 MAX 0.356697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47266.5 LOAD: AVG 0.327524 MAX 0.356697 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47266.5 LOAD: AVG 0.327524 MAX 0.345217 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47266.5 LDB: =============== DONE WITH MIGRATION ================ 47266.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43783500 -46.5148 120.011 61.754 120.011 91.5211 -358.185 61.754 -358.185 -463.783 GPRESSURE: 43783500 18.9948 39.7411 -42.9476 4.94235 112.491 -401.295 -53.1898 -435.492 -458.217 PRESSAVG: 43783500 44.1252 6.95295 -20.0484 6.95295 -24.264 0.452689 -20.0484 0.452689 27.9199 GPRESSAVG: 43783500 43.7421 7.31873 -19.3283 7.50435 -24.1208 1.06464 -21.6953 -0.0157465 28.4919 TIMING: 43783500 CPU: 47265.6, 0.0092581/step Wall: 47265.6, 0.0092581/step, 15.9869 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43783500 1940.3890 10532.6854 6833.9154 71.0433 -81349.2258 696.1736 0.0000 0.0000 24127.6785 -37147.3405 306.6177 -61275.0190 -36985.9692 308.7352 -139.5922 -108.9106 351527.5430 15.9270 16.0377 PRESSURE: 43784000 3.79647 -146.866 -44.2543 -146.866 -567.674 -33.4139 -44.2543 -33.4139 48.9085 GPRESSURE: 43784000 -20.6355 -151.1 -37.0943 -4.26643 -475.109 -147.65 67.9896 61.4576 85.6473 PRESSAVG: 43784000 -68.532 4.11189 10.2435 4.11189 97.0142 -47.6022 10.2435 -47.6022 17.5185 GPRESSAVG: 43784000 -67.4821 4.12704 10.2906 4.71254 95.8284 -47.3514 11.6438 -47.8596 18.0404 TIMING: 43784000 CPU: 47270.2, 0.00927198/step Wall: 47270.2, 0.00927198/step, 16.0096 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43784000 1869.4259 10568.6688 6844.4386 95.9220 -81453.6277 624.5510 0.0000 0.0000 24251.0570 -37199.5645 308.1856 -61450.6215 -37021.2869 309.4547 -171.6563 -136.6990 351866.7504 15.3336 15.4622 PRESSURE: 43784500 388.216 -64.7474 -431.198 -64.7474 672.785 -242.674 -431.198 -242.674 67.7114 GPRESSURE: 43784500 600.882 -18.7809 -499.799 19.6528 549.002 -174.595 -257.238 -216.291 63.7493 PRESSAVG: 43784500 -3.02607 17.8234 -15.8748 17.8234 55.6067 -10.857 -15.8748 -10.857 -8.57759 GPRESSAVG: 43784500 -0.887437 17.0243 -16.3728 17.2992 55.8135 -10.2979 -16.633 -10.4855 -11.6885 TIMING: 43784500 CPU: 47274.8, 0.00926964/step Wall: 47274.8, 0.00926964/step, 16.0043 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43784500 1891.4365 10404.6855 6900.1710 86.1350 -81578.8027 843.8214 0.0000 0.0000 24487.7153 -36964.8380 311.1931 -61452.5533 -36789.8707 309.8250 376.2376 404.5445 349125.3405 14.6677 14.4125 LDB: ============= START OF LOAD BALANCING ============== 47281 LDB: ============== END OF LOAD BALANCING =============== 47281 LDB: =============== DONE WITH MIGRATION ================ 47281 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47281.4 LDB: Largest compute 798 load 0.043413 is 13.2% of average load 0.329294 LDB: Average compute 0.011210 is 3.4% of average load 0.329294 LDB: TIME 47281.4 LOAD: AVG 0.329294 MAX 0.353992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47281.4 LOAD: AVG 0.329294 MAX 0.353992 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47281.4 LOAD: AVG 0.329294 MAX 0.346827 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47281.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47281.4 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 -276.477 77.1218 149.625 77.1218 0.388269 -42.2633 149.625 -42.2633 -85.9744 GPRESSURE: 43785000 -176.078 55.6851 -38.5717 23.5403 95.1486 -53.0264 317.595 109.977 -227.272 PRESSAVG: 43785000 -76.3233 52.1612 15.838 52.1612 79.2898 1.33475 15.838 1.33475 1.06592 GPRESSAVG: 43785000 -77.0494 50.8894 16.4449 52.9884 77.8251 0.931955 15.8016 0.999124 1.46556 TIMING: 43785000 CPU: 47279.5, 0.00934714/step Wall: 47279.5, 0.00934714/step, 16.1368 hours remaining, 3901.785156 MB of memory 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 1890.4326 10409.5505 6857.2010 90.9614 -81254.3020 707.6504 0.0000 0.0000 24437.0798 -36861.4262 310.5496 -61298.5060 -36687.1607 310.3995 -120.6876 -102.7336 350519.0451 1.3441 0.7471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43785000 PRESSURE: 43785500 568.868 141.802 -233.411 141.802 -33.3014 187.831 -233.411 187.831 13.5272 GPRESSURE: 43785500 521.773 156.516 -7.26417 37.7997 24.1296 14.9422 -154.159 108.284 83.4368 PRESSAVG: 43785500 -3.90743 24.1337 39.5488 24.1337 83.2772 -0.624012 39.5488 -0.624012 -11.9477 GPRESSAVG: 43785500 -2.97363 26.1961 39.7669 22.5752 84.7384 -1.22281 39.9771 -2.20461 -11.1891 TIMING: 43785500 CPU: 47284.1, 0.00925463/step Wall: 47284.1, 0.00925464/step, 15.9758 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43785500 1892.7737 10635.1767 6898.4510 89.0064 -81332.8241 603.3369 0.0000 0.0000 24447.7014 -36766.3782 310.6846 -61214.0796 -36589.6116 311.0038 183.0314 209.7799 351495.7821 22.4740 23.5252 PRESSURE: 43786000 -554.308 1.00827 -109.113 1.00827 239.37 -150.429 -109.113 -150.429 369.025 GPRESSURE: 43786000 -366.783 92.1019 68.863 9.10403 285.044 -165.376 -108.845 -111.381 147.41 PRESSAVG: 43786000 -64.3618 -46.5969 9.08646 -46.5969 125.07 2.53531 9.08646 2.53531 1.63208 GPRESSAVG: 43786000 -64.0262 -48.5101 8.86752 -47.3566 123.808 1.63156 9.20078 4.23454 0.75398 TIMING: 43786000 CPU: 47288.8, 0.00923412/step Wall: 47288.8, 0.00923412/step, 15.9391 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43786000 1913.2319 10409.9326 6913.2490 103.1344 -81294.1066 562.9041 0.0000 0.0000 24230.7292 -37160.9254 307.9273 -61391.6546 -36979.7982 310.4779 18.0288 21.8902 352477.5807 20.7802 20.1784 PRESSURE: 43786500 -70.7105 22.1423 -51.2535 22.1423 -59.5297 -8.3695 -51.2535 -8.3695 -672.722 GPRESSURE: 43786500 -43.4778 45.8804 -81.4414 141.401 -205.329 98.3418 1.12011 -150.925 -515.938 PRESSAVG: 43786500 -23.8659 -9.45432 17.3427 -9.45432 60.8491 2.05114 17.3427 2.05114 5.65844 GPRESSAVG: 43786500 -24.3503 -8.49416 16.0126 -9.45096 61.7967 -0.804316 17.1972 1.49054 5.98565 TIMING: 43786500 CPU: 47293.4, 0.00929484/step Wall: 47293.4, 0.00929484/step, 16.0426 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43786500 1876.2092 10330.1696 6867.8111 79.7044 -81305.7249 563.1046 0.0000 0.0000 24569.0709 -37019.6553 312.2269 -61588.7261 -36839.3187 309.9913 -267.6540 -254.9150 350394.2184 14.2139 14.4774 LDB: ============= START OF LOAD BALANCING ============== 47295.9 LDB: ============== END OF LOAD BALANCING =============== 47295.9 LDB: =============== DONE WITH MIGRATION ================ 47295.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47296.2 LDB: Largest compute 3083 load 0.041955 is 12.8% of average load 0.328623 LDB: Average compute 0.011233 is 3.4% of average load 0.328623 LDB: TIME 47296.2 LOAD: AVG 0.328623 MAX 0.354511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47296.2 LOAD: AVG 0.328623 MAX 0.354511 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47296.2 LOAD: AVG 0.328623 MAX 0.346401 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47296.3 LDB: =============== DONE WITH MIGRATION ================ 47296.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43787000 481.715 -100.01 -474.665 -100.01 -225.285 20.0167 -474.665 20.0167 -250.92 GPRESSURE: 43787000 483.158 -117.574 -423.299 6.08242 -230.009 95.2023 -429.406 108.851 -224.325 PRESSAVG: 43787000 6.64936 -16.7877 49.2249 -16.7877 6.47793 -0.866746 49.2249 -0.866745 5.1232 GPRESSAVG: 43787000 5.80701 -18.5268 49.7464 -17.4389 5.60618 0.301212 49.293 -0.949407 3.79913 TIMING: 43787000 CPU: 47298.1, 0.00932225/step Wall: 47298.1, 0.00932225/step, 16.0887 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43787000 1868.3668 10522.4499 6863.0725 82.4112 -81408.7754 598.9356 0.0000 0.0000 24296.0672 -37177.4722 308.7576 -61473.5394 -37007.6350 308.9150 1.8367 9.6081 350386.5059 6.0835 5.0708 PRESSURE: 43787500 -281.8 166.466 179.224 166.466 52.9154 128.016 179.224 128.016 290.827 GPRESSURE: 43787500 -114.209 307.718 232.174 201.942 125.192 -110.288 72.9453 126.993 106.618 PRESSAVG: 43787500 -47.6092 -8.17836 49.5823 -8.17836 2.40558 -21.1685 49.5823 -21.1685 9.67288 GPRESSAVG: 43787500 -48.2879 -8.76319 50.0239 -9.81498 1.95183 -20.3194 49.2697 -21.7753 11.2229 TIMING: 43787500 CPU: 47302.7, 0.00933277/step Wall: 47302.7, 0.00933277/step, 16.1055 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43787500 1886.4738 10453.1926 6855.1905 93.8607 -81380.6200 566.9935 0.0000 0.0000 24156.8391 -37368.0697 306.9883 -61524.9089 -37204.1438 308.7072 20.6475 39.2005 350741.0324 -11.8436 -11.7044 PRESSURE: 43788000 -390.131 -283.392 279.112 -283.392 -180.771 118.36 279.112 118.36 -285.947 GPRESSURE: 43788000 -349.701 -345.34 236.013 -52.0151 -294.903 58.2147 373.34 17.9674 -187.787 PRESSAVG: 43788000 -6.19857 -25.4758 126.508 -25.4758 47.3891 -65.1304 126.508 -65.1304 -18.4155 GPRESSAVG: 43788000 -8.11208 -23.8506 123.796 -23.6546 47.4222 -62.8771 128.353 -65.5212 -16.7581 TIMING: 43788000 CPU: 47307.4, 0.00927551/step Wall: 47307.4, 0.00927551/step, 16.0054 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43788000 1894.6754 10319.0364 6887.3501 92.8856 -81428.3813 630.2609 0.0000 0.0000 24287.0868 -37317.0862 308.6435 -61604.1730 -37140.3609 308.3792 -285.6163 -277.4638 351712.9852 7.5917 7.5173 LDB: ============= START OF LOAD BALANCING ============== 47310.8 LDB: ============== END OF LOAD BALANCING =============== 47310.8 LDB: =============== DONE WITH MIGRATION ================ 47310.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47311.1 LDB: Largest compute 454 load 0.040426 is 12.3% of average load 0.328564 LDB: Average compute 0.011206 is 3.4% of average load 0.328564 LDB: TIME 47311.1 LOAD: AVG 0.328564 MAX 0.352333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47311.1 LOAD: AVG 0.328564 MAX 0.352333 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47311.1 LOAD: AVG 0.328564 MAX 0.346392 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47311.1 LDB: =============== DONE WITH MIGRATION ================ 47311.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43788500 110.794 -11.7237 -31.4944 -11.7237 11.8675 357.444 -31.4944 357.444 363.444 GPRESSURE: 43788500 294.845 15.7345 2.7699 -40.8336 109.481 295.841 -139.292 342.378 102.919 PRESSAVG: 43788500 10.5432 7.46264 28.2962 7.46264 10.7255 41.289 28.2962 41.289 1.64732 GPRESSAVG: 43788500 10.3302 10.2555 30.3177 6.49258 10.1107 40.9287 28.0934 41.5628 1.42856 TIMING: 43788500 CPU: 47312, 0.00926771/step Wall: 47312, 0.00926771/step, 15.9907 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43788500 1950.2007 10471.0827 6931.6863 83.5187 -81528.3338 814.6739 0.0000 0.0000 24360.5571 -36916.6143 309.5771 -61277.1714 -36741.1353 310.0070 162.0350 169.0816 351518.9619 7.6387 7.2898 PRESSURE: 43789000 19.5161 283.8 113.469 283.8 1171.57 -47.588 113.469 -47.588 260.282 GPRESSURE: 43789000 146.716 272.884 43.1591 112.388 1104.53 -69.3616 -30.134 -233.549 240.637 PRESSAVG: 43789000 -61.7421 -62.5844 36.1868 -62.5844 11.1288 2.44508 36.1868 2.44508 14.796 GPRESSAVG: 43789000 -62.0943 -61.38 37.7242 -61.3461 10.472 1.1036 35.2871 1.50864 14.0133 TIMING: 43789000 CPU: 47316.7, 0.00933509/step Wall: 47316.7, 0.00933509/step, 16.1056 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43789000 1896.7164 10342.4358 6872.3709 79.6220 -81326.4124 726.4036 0.0000 0.0000 24459.3009 -36949.5627 310.8320 -61408.8636 -36780.2717 309.4686 483.7901 497.2938 351256.2918 -11.9391 -12.5363 PRESSURE: 43789500 -105.714 -244.075 -309.627 -244.075 13.0308 100.387 -309.627 100.387 -118.155 GPRESSURE: 43789500 -69.5943 -128.93 -250.961 -197.639 -15.4736 39.651 -239.307 58.5077 -35.6908 PRESSAVG: 43789500 -52.5934 -36.6131 54.3082 -36.6131 67.3168 -54.1099 54.3082 -54.1099 -2.39016 GPRESSAVG: 43789500 -52.1475 -37.7567 53.4686 -36.5504 65.9775 -54.8185 55.4442 -54.2045 -3.10892 TIMING: 43789500 CPU: 47321.4, 0.00937092/step Wall: 47321.4, 0.00937091/step, 16.1661 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43789500 1894.9076 10371.2170 6882.1525 87.7396 -81641.4432 829.1776 0.0000 0.0000 24483.3144 -37092.9345 311.1371 -61576.2489 -36911.9241 311.3258 -70.2794 -40.2529 350517.1558 4.1111 3.5737 LDB: ============= START OF LOAD BALANCING ============== 47325.7 LDB: ============== END OF LOAD BALANCING =============== 47325.7 LDB: =============== DONE WITH MIGRATION ================ 47325.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47326 LDB: Largest compute 3084 load 0.046166 is 14.0% of average load 0.329033 LDB: Average compute 0.011239 is 3.4% of average load 0.329033 LDB: TIME 47326 LOAD: AVG 0.329033 MAX 0.365253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47326.1 LOAD: AVG 0.329033 MAX 0.365253 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47326.1 LOAD: AVG 0.329033 MAX 0.34668 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47326.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47326.1 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 344.758 167.472 -20.4258 167.472 -41.2843 -195.031 -20.4258 -195.031 -42.7143 GPRESSURE: 43790000 276.883 89.7014 15.2977 87.3893 22.3278 -255.638 51.223 -87.7132 56.3618 PRESSAVG: 43790000 -71.6862 -37.7116 17.1212 -37.7116 88.3434 19.4392 17.1212 19.4392 19.2424 GPRESSAVG: 43790000 -73.4459 -37.2446 15.4312 -40.3336 89.6304 21.5322 17.8517 19.6306 19.6722 TIMING: 43790000 CPU: 47326, 0.00932082/step Wall: 47326, 0.00932082/step, 16.0784 hours remaining, 3901.785156 MB of memory 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 1960.5110 10375.7442 6915.7012 97.4620 -81602.7427 729.8467 0.0000 0.0000 24406.9280 -37116.5497 310.1664 -61523.4777 -36945.4090 310.4470 86.9198 118.5243 350008.3388 11.9665 11.9522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43790000 PRESSURE: 43790500 -496.363 -255.59 505.698 -255.59 -388.065 -107.815 505.698 -107.815 -58.0659 GPRESSURE: 43790500 -313.317 -214.628 256.68 -107.076 -316.744 4.29342 480.11 -78.3094 -229.136 PRESSAVG: 43790500 -51.9981 16.0743 67.3229 16.0743 59.8049 14.3317 67.3229 14.3317 5.69731 GPRESSAVG: 43790500 -50.251 18.8307 67.7616 16.8194 57.0957 14.5729 68.7692 13.4593 5.62866 TIMING: 43790500 CPU: 47330.7, 0.00938191/step Wall: 47330.7, 0.00938191/step, 16.1825 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43790500 1928.9651 10617.9904 6925.1669 88.4478 -81284.3364 691.8011 0.0000 0.0000 24401.6368 -36630.3284 310.0992 -61031.9651 -36447.8833 310.7577 -314.1647 -286.3991 353253.1767 4.5014 4.1578 PRESSURE: 43791000 540.287 226.409 219.528 226.409 189.536 43.1185 219.528 43.1185 -37.5136 GPRESSURE: 43791000 559.881 265.474 27.2913 310.389 247.133 -39.8802 224.888 -35.3938 -101.696 PRESSAVG: 43791000 -26.1136 -6.80034 23.7287 -6.80034 16.8823 -38.0083 23.7287 -38.0083 -27.1408 GPRESSAVG: 43791000 -29.1064 -6.74386 23.1737 -5.29246 16.9547 -40.1746 21.3793 -36.2679 -28.2148 TIMING: 43791000 CPU: 47335.4, 0.00931804/step Wall: 47335.4, 0.00931804/step, 16.071 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43791000 1896.0970 10365.4708 6947.9816 102.0853 -81476.0098 842.5766 0.0000 0.0000 24563.3499 -36758.4485 312.1542 -61321.7984 -36572.2390 311.2797 230.7698 235.1057 351852.3424 -12.1241 -13.4555 LDB: ============= START OF LOAD BALANCING ============== 47340.6 LDB: ============== END OF LOAD BALANCING =============== 47340.6 LDB: =============== DONE WITH MIGRATION ================ 47340.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47341 LDB: Largest compute 1040 load 0.045396 is 13.8% of average load 0.328505 LDB: Average compute 0.011229 is 3.4% of average load 0.328505 LDB: TIME 47341 LOAD: AVG 0.328505 MAX 0.360296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47341 LOAD: AVG 0.328505 MAX 0.360296 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47341 LOAD: AVG 0.328505 MAX 0.346061 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47341 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47341 PRESSURE: 43791500 668.497 -363.26 8.28236 -363.26 -31.7348 -23.1268 8.28237 -23.1268 -480.555 GPRESSURE: 43791500 603.771 -293.784 -98.7119 -451.671 -2.38003 28.5135 -24.0482 162.894 -376.335 PRESSAVG: 43791500 -34.0369 3.10541 15.0139 3.10541 20.2702 -32.8257 15.0139 -32.8257 12.2149 GPRESSAVG: 43791500 -34.4586 4.02698 14.7768 2.68485 21.7503 -30.1958 15.7255 -32.0765 12.8154 TIMING: 43791500 CPU: 47340, 0.00934671/step Wall: 47340, 0.00934671/step, 16.1192 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43791500 1870.3270 10481.9151 6892.1254 92.7827 -81346.7313 636.7728 0.0000 0.0000 24345.6229 -37027.1853 309.3873 -61372.8082 -36853.5997 310.4796 52.0690 75.0186 350739.1431 -0.5173 0.0357 PRESSURE: 43792000 -342.335 127.858 -69.8322 127.858 74.03 240.182 -69.8322 240.182 160.991 GPRESSURE: 43792000 -308.666 54.7627 145.575 65.4743 27.0447 129.049 -53.2777 115.885 210.04 PRESSAVG: 43792000 -75.0335 41.1365 37.3462 41.1365 4.06661 -22.7272 37.3462 -22.7272 -13.0125 GPRESSAVG: 43792000 -72.9914 39.1974 37.033 39.6954 6.32893 -25.4127 36.8212 -23.2371 -15.4449 TIMING: 43792000 CPU: 47344.7, 0.0092711/step Wall: 47344.7, 0.0092711/step, 15.9875 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43792000 1904.0295 10549.7818 6908.7230 97.9926 -81302.4684 622.3097 0.0000 0.0000 24440.6100 -36779.0218 310.5945 -61219.6318 -36595.9191 311.2466 -35.7713 -23.8603 351519.2191 -27.9931 -27.3691 PRESSURE: 43792500 153.508 62.8134 297.035 62.8134 -120.151 -92.4378 297.035 -92.4378 13.5336 GPRESSURE: 43792500 50.0571 33.7064 313.564 182.973 68.5071 -93.0952 228.264 -58.1362 -36.2738 PRESSAVG: 43792500 -65.7402 45.4203 1.40517 45.4203 98.5456 -29.2237 1.40517 -29.2237 -0.279978 GPRESSAVG: 43792500 -65.3895 45.7051 0.742834 45.497 97.5093 -29.6873 4.65067 -30.946 -0.512807 TIMING: 43792500 CPU: 47349.3, 0.00931023/step Wall: 47349.3, 0.00931023/step, 16.0537 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43792500 1919.8660 10346.0851 6883.2211 82.8118 -81383.9250 725.9826 0.0000 0.0000 24525.3199 -36900.6383 311.6710 -61425.9583 -36721.1968 310.8365 15.6302 27.4301 350307.7747 10.8418 10.5357 LDB: ============= START OF LOAD BALANCING ============== 47355.5 LDB: ============== END OF LOAD BALANCING =============== 47355.5 LDB: =============== DONE WITH MIGRATION ================ 47355.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47355.9 LDB: Largest compute 1040 load 0.043766 is 13.3% of average load 0.329104 LDB: Average compute 0.011216 is 3.4% of average load 0.329104 LDB: TIME 47355.9 LOAD: AVG 0.329104 MAX 0.353741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47355.9 LOAD: AVG 0.329104 MAX 0.353741 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47355.9 LOAD: AVG 0.329104 MAX 0.346519 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47355.9 LDB: =============== DONE WITH MIGRATION ================ 47355.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43793000 -288.304 -20.1607 373.402 -20.1607 -167.188 -30.8607 373.402 -30.8607 -402.459 GPRESSURE: 43793000 -306.761 34.0587 278.95 67.2883 -179.694 -191.425 189.854 -118.789 -287.292 PRESSAVG: 43793000 -40.9564 36.025 24.8012 36.025 13.6498 -51.6443 24.8012 -51.6443 6.11361 GPRESSAVG: 43793000 -41.5945 38.0905 23.8221 33.447 11.8517 -50.9975 26.0603 -48.4722 6.4956 TIMING: 43793000 CPU: 47354, 0.00929357/step Wall: 47354, 0.00929357/step, 16.0237 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43793000 1894.1774 10546.5264 6918.6285 81.5974 -81235.6931 448.4322 0.0000 0.0000 24373.9066 -36972.4247 309.7468 -61346.3313 -36783.8605 309.5984 -285.9837 -257.9158 350640.6851 -7.0643 -7.7491 PRESSURE: 43793500 -157.976 -275.474 -300.398 -275.474 -227.451 410.633 -300.398 410.633 -231.378 GPRESSURE: 43793500 -67.0106 -80.2422 -226.42 -398.377 -192.135 329.357 -358.284 408.825 -284.518 PRESSAVG: 43793500 -31.0776 28.4583 39.3563 28.4583 11.9033 -2.8379 39.3563 -2.8379 -30.0841 GPRESSAVG: 43793500 -30.9047 28.58 37.5541 28.9562 11.1613 -3.70776 37.6512 -2.88434 -28.5166 TIMING: 43793500 CPU: 47358.6, 0.00931865/step Wall: 47358.6, 0.00931865/step, 16.0656 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43793500 1929.9693 10528.8620 6894.3973 75.9613 -81494.2845 669.5136 0.0000 0.0000 24313.8058 -37081.7753 308.9830 -61395.5811 -36911.8688 309.8627 -205.6016 -181.2212 351914.7415 -16.4195 -16.0867 PRESSURE: 43794000 -90.2437 -180.331 20.5253 -180.331 245.608 143.582 20.5253 143.582 -56.9197 GPRESSURE: 43794000 -79.7112 -76.9063 -111.169 -286.135 424.029 257.946 -17.6295 180.57 -150.084 PRESSAVG: 43794000 -8.67984 -5.30364 15.0221 -5.30364 1.30097 -16.5206 15.0221 -16.5206 0.2707 GPRESSAVG: 43794000 -6.98756 -7.03155 16.8656 -4.70863 1.17982 -15.6998 14.977 -17.2431 -0.518195 TIMING: 43794000 CPU: 47363.3, 0.00934909/step Wall: 47363.3, 0.00934909/step, 16.1168 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43794000 1945.9314 10417.9791 6907.9001 84.7330 -81510.5311 720.4221 0.0000 0.0000 24297.6542 -37135.9112 308.7778 -61433.5653 -36961.7446 309.5905 32.8148 64.7445 351052.7842 -2.3694 -2.1086 PRESSURE: 43794500 424.206 -182.132 52.5733 -182.132 -204.974 44.5969 52.5733 44.5969 -64.3955 GPRESSURE: 43794500 492.741 -161.175 -16.6203 -112.874 -135.879 74.0349 6.31973 76.296 -166.193 PRESSAVG: 43794500 6.12638 29.7734 45.8671 29.7734 -9.67435 -48.6784 45.8671 -48.6784 12.1972 GPRESSAVG: 43794500 6.60267 29.535 44.5882 28.1921 -8.49071 -48.154 47.1903 -49.1223 11.8123 TIMING: 43794500 CPU: 47368, 0.00936954/step Wall: 47368, 0.00936954/step, 16.1507 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43794500 1928.6789 10439.5223 6920.1784 111.7525 -81409.6104 639.1643 0.0000 0.0000 24583.8620 -36786.4520 312.4149 -61370.3140 -36611.4026 310.3087 51.6122 63.5563 350988.7466 2.8831 3.3081 LDB: ============= START OF LOAD BALANCING ============== 47370.5 LDB: ============== END OF LOAD BALANCING =============== 47370.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47370.5 LDB: ============= START OF LOAD BALANCING ============== 47370.8 LDB: Largest compute 3083 load 0.044147 is 13.4% of average load 0.328345 LDB: Average compute 0.011205 is 3.4% of average load 0.328345 LDB: TIME 47370.8 LOAD: AVG 0.328345 MAX 0.357865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47370.8 LOAD: AVG 0.328345 MAX 0.357865 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47370.8 LOAD: AVG 0.328345 MAX 0.346192 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47370.8 LDB: =============== DONE WITH MIGRATION ================ 47370.9 Info: useSync: 1 useProxySync: 0 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 -123.909 388.047 226.823 388.047 -384.956 -171.104 226.823 -171.104 -287.829 GPRESSURE: 43795000 -252.331 327.571 69.2902 300.498 -249.396 -120.987 258.232 73.9788 -217.579 PRESSAVG: 43795000 -34.9552 23.7157 -21.159 23.7157 -23.608 -4.62751 -21.159 -4.62751 -4.61569 GPRESSAVG: 43795000 -35.1316 22.2135 -21.4865 23.4872 -23.2868 -5.40708 -21.1346 -2.84045 -4.40459 TIMING: 43795000 CPU: 47372.7, 0.00932459/step Wall: 47372.7, 0.0093246/step, 16.072 hours remaining, 3901.785156 MB of memory 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 1903.6343 10350.9059 6878.9115 88.0110 -81154.0379 669.9606 0.0000 0.0000 24453.1661 -36809.4484 310.7540 -61262.6145 -36628.8320 310.8928 -265.5646 -239.7684 351738.3925 -21.0596 -20.9410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43795000 PRESSURE: 43795500 232.309 -191.339 259.392 -191.339 399.899 -132.619 259.392 -132.619 277.665 GPRESSURE: 43795500 294.475 -266.81 58.2078 -200.43 411.518 -188.805 233.097 -134.671 297.603 PRESSAVG: 43795500 -34.857 3.11529 26.7612 3.11529 64.3976 29.2496 26.7612 29.2496 22.0921 GPRESSAVG: 43795500 -35.5748 3.33075 28.0411 1.6144 62.838 28.6129 27.052 28.4372 20.8823 TIMING: 43795500 CPU: 47377.3, 0.0093087/step Wall: 47377.3, 0.0093087/step, 16.0433 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43795500 1815.6905 10363.3003 6938.5438 108.1476 -81477.1788 720.8846 0.0000 0.0000 24290.3961 -37240.2159 308.6855 -61530.6119 -37062.5016 309.6989 303.2911 334.5320 349900.7407 17.2109 16.0485 PRESSURE: 43796000 559.312 436.647 -68.7456 436.647 390.861 285.072 -68.7456 285.072 -92.8918 GPRESSURE: 43796000 570.729 359.33 -69.688 252.18 384.366 265.159 -148.112 70.0874 8.49554 PRESSAVG: 43796000 23.1912 -28.4719 3.46174 -28.4719 -55.8552 -12.5334 3.46174 -12.5334 -7.60434 GPRESSAVG: 43796000 22.2116 -28.1471 3.49339 -27.48 -55.5475 -11.8541 1.7667 -13.4845 -6.6679 TIMING: 43796000 CPU: 47382, 0.0093307/step Wall: 47382, 0.0093307/step, 16.0799 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43796000 1862.3958 10423.9926 6870.6925 90.1572 -81623.1724 783.2568 0.0000 0.0000 24391.9836 -37200.6939 309.9765 -61592.6775 -37027.7936 309.3044 285.7604 321.1969 349955.3731 -13.4228 -13.3346 LDB: ============= START OF LOAD BALANCING ============== 47385.4 LDB: ============== END OF LOAD BALANCING =============== 47385.4 LDB: =============== DONE WITH MIGRATION ================ 47385.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47385.7 LDB: Largest compute 1184 load 0.042792 is 13.0% of average load 0.327918 LDB: Average compute 0.011208 is 3.4% of average load 0.327918 LDB: TIME 47385.7 LOAD: AVG 0.327918 MAX 0.354304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47385.7 LOAD: AVG 0.327918 MAX 0.354304 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47385.7 LOAD: AVG 0.327918 MAX 0.345617 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47385.8 LDB: =============== DONE WITH MIGRATION ================ 47385.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43796500 -201.782 -245.508 13.9831 -245.508 42.6581 -161.133 13.9831 -161.133 70.4015 GPRESSURE: 43796500 -271.666 -310.632 -98.852 -178.155 207.638 -188.443 -12.1667 -335.145 -9.3863 PRESSAVG: 43796500 15.7956 -99.9216 51.1337 -99.9216 48.1482 15.1236 51.1337 15.1236 -12.5785 GPRESSAVG: 43796500 15.6504 -100.182 49.1037 -100.579 48.5086 13.6459 52.1328 15.8906 -13.0192 TIMING: 43796500 CPU: 47386.6, 0.00933481/step Wall: 47386.6, 0.00933481/step, 16.0857 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43796500 1952.0640 10326.4659 6937.6050 90.7443 -81504.8731 653.7682 0.0000 0.0000 24515.9590 -37028.2666 311.5520 -61544.2256 -36853.1462 309.0309 -29.5743 -24.4714 349045.5858 17.1217 17.0466 PRESSURE: 43797000 56.2326 147.11 483.586 147.11 421.105 70.6886 483.586 70.6886 22.0171 GPRESSURE: 43797000 150.54 -61.4573 427.239 117.628 308.898 58.6278 376.966 47.7214 77.5716 PRESSAVG: 43797000 12.7256 -7.90904 11.5617 -7.90904 10.5759 0.654019 11.5617 0.654019 -7.9871 GPRESSAVG: 43797000 12.5797 -7.30129 11.5566 -7.39489 10.3903 0.556142 12.8349 -1.20557 -7.7172 TIMING: 43797000 CPU: 47391.3, 0.00928854/step Wall: 47391.3, 0.00928854/step, 16.0047 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43797000 1915.6961 10494.5804 6861.2025 88.0826 -81715.5992 757.6441 0.0000 0.0000 24539.5911 -37058.8024 311.8523 -61598.3935 -36889.4824 311.0483 166.4516 179.0033 349078.6946 5.1048 5.0843 PRESSURE: 43797500 136.937 -381.505 -205.514 -381.505 66.6048 81.1382 -205.514 81.1382 404.953 GPRESSURE: 43797500 188.459 -272.209 -61.2123 -373.036 63.3764 3.87437 -205.964 27.4884 439.958 PRESSAVG: 43797500 -13.6115 11.0171 24.0627 11.0171 -20.1301 -44.1424 24.0627 -44.1424 -16.5748 GPRESSAVG: 43797500 -13.3588 10.1499 26.5994 11.703 -18.6262 -43.8331 23.5426 -41.8891 -15.0595 TIMING: 43797500 CPU: 47396, 0.00935022/step Wall: 47396, 0.00935022/step, 16.1097 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43797500 1921.3862 10348.2809 6955.6885 100.8494 -80915.1048 353.2693 0.0000 0.0000 24285.6996 -36949.9309 308.6258 -61235.6306 -36775.9587 310.2104 202.8314 230.5978 350660.4500 -16.7721 -15.6815 LDB: ============= START OF LOAD BALANCING ============== 47400.3 LDB: ============== END OF LOAD BALANCING =============== 47400.3 LDB: =============== DONE WITH MIGRATION ================ 47400.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47400.7 LDB: Largest compute 1316 load 0.042279 is 12.9% of average load 0.328696 LDB: Average compute 0.011211 is 3.4% of average load 0.328696 LDB: TIME 47400.7 LOAD: AVG 0.328696 MAX 0.353098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47400.7 LOAD: AVG 0.328696 MAX 0.353098 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47400.7 LOAD: AVG 0.328696 MAX 0.345783 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47400.7 LDB: =============== DONE WITH MIGRATION ================ 47400.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43798000 -341.34 48.6983 -140.068 48.6983 36.4004 155.675 -140.068 155.675 -735.671 GPRESSURE: 43798000 -329.429 161.551 -262.401 -153.507 25.6079 258.783 -55.0923 176.822 -667.486 PRESSAVG: 43798000 -32.342 -14.7566 -28.0829 -14.7566 -4.78794 65.0589 -28.0829 65.0589 -23.5575 GPRESSAVG: 43798000 -32.9998 -15.5649 -28.9263 -14.1831 -3.30842 65.1117 -28.9064 64.0767 -24.2319 TIMING: 43798000 CPU: 47400.6, 0.00934801/step Wall: 47400.6, 0.00934801/step, 16.1046 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43798000 1901.9007 10383.6814 6869.0635 91.4017 -81068.3148 391.0010 0.0000 0.0000 24494.6719 -36936.5947 311.2815 -61431.2666 -36755.6771 309.9576 -346.8701 -323.7690 351830.6941 -20.2291 -20.1800 PRESSURE: 43798500 -168.956 253.682 6.44415 253.682 -940.67 -150.877 6.44415 -150.877 -60.1868 GPRESSURE: 43798500 -100.976 113.506 -72.4596 340.627 -838.458 -219.596 2.25916 -143.931 -146.468 PRESSAVG: 43798500 62.4084 2.54621 -0.730743 2.54621 21.0643 -22.1848 -0.730743 -22.1848 -8.74684 GPRESSAVG: 43798500 60.4846 6.31719 -2.03802 1.9816 20.8899 -22.9293 1.80669 -22.1293 -8.73509 TIMING: 43798500 CPU: 47405.3, 0.00935008/step Wall: 47405.3, 0.00935008/step, 16.1068 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43798500 1877.0389 10410.3554 6841.1120 89.2080 -81211.7652 433.9382 0.0000 0.0000 24410.4864 -37149.6265 310.2116 -61560.1129 -36971.6688 310.6825 -389.9377 -361.9674 352221.0791 24.9086 24.2131 PRESSURE: 43799000 295.112 -76.325 -475.928 -76.325 143.038 -48.5353 -475.928 -48.5353 120.976 GPRESSURE: 43799000 281.858 -115.088 -493.138 -153.787 106.93 -15.6775 -497.429 -212.729 257.181 PRESSAVG: 43799000 -10.4547 -31.3982 -9.36379 -31.3982 52.1702 -37.1227 -9.36379 -37.1227 -15.7784 GPRESSAVG: 43799000 -10.5392 -33.1049 -10.6841 -29.2078 53.2774 -37.9806 -11.5274 -36.2372 -15.1389 TIMING: 43799000 CPU: 47410, 0.0093016/step Wall: 47410, 0.0093016/step, 16.022 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43799000 1896.1348 10397.4813 6891.1685 86.6544 -81293.7153 618.1913 0.0000 0.0000 24421.7482 -36982.3366 310.3548 -61404.0848 -36807.5039 309.1041 186.3751 215.3230 351111.2890 8.6457 9.1998 LDB: ============= START OF LOAD BALANCING ============== 47415.2 LDB: ============== END OF LOAD BALANCING =============== 47415.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47415.2 LDB: ============= START OF LOAD BALANCING ============== 47415.6 LDB: Largest compute 1316 load 0.042009 is 12.8% of average load 0.327226 LDB: Average compute 0.011207 is 3.4% of average load 0.327226 LDB: TIME 47415.6 LOAD: AVG 0.327226 MAX 0.348248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47415.6 LOAD: AVG 0.327226 MAX 0.348248 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47415.6 LOAD: AVG 0.327226 MAX 0.345018 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47415.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47415.6 PRESSURE: 43799500 -266.149 214.855 -31.0639 214.855 -156.982 -79.7516 -31.0639 -79.7516 -353.04 GPRESSURE: 43799500 -342.354 187.633 -21.2937 -12.3258 17.5997 -63.6326 -109.679 -214.045 -378.115 PRESSAVG: 43799500 58.6162 -3.78864 -63.1072 -3.78864 -13.1328 5.20316 -63.1072 5.20316 -1.44015 GPRESSAVG: 43799500 58.4953 -3.28837 -62.4202 -2.46838 -13.3261 5.48253 -62.4012 6.23197 -2.50645 TIMING: 43799500 CPU: 47414.6, 0.00928092/step Wall: 47414.6, 0.00928092/step, 15.9851 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43799500 1880.0653 10334.9080 6844.9299 87.2581 -81509.0084 515.4747 0.0000 0.0000 24221.2582 -37625.1144 307.8069 -61846.3725 -37446.5544 309.5257 -258.7235 -234.2901 351047.8132 14.6811 14.2209 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: 43800000 -232.796 146.746 115.544 146.746 -114.44 75.8971 115.544 75.8971 61.8472 GPRESSURE: 43800000 -197.33 273.355 201.973 -69.2266 -71.8971 106.539 212.744 17.5387 11.2525 PRESSAVG: 43800000 0.0759939 -18.1768 -14.0966 -18.1768 49.8635 -2.31979 -14.0966 -2.31979 5.12565 GPRESSAVG: 43800000 0.553754 -16.9754 -13.8766 -18.0599 47.5975 -2.37114 -14.7921 -3.0501 5.15202 TIMING: 43800000 CPU: 47419.3, 0.00936176/step Wall: 47419.3, 0.00936176/step, 16.123 hours remaining, 3901.785156 MB of memory 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 1880.6960 10482.7502 6917.4703 100.0016 -81340.3674 483.8966 0.0000 0.0000 24291.4210 -37184.1316 308.6985 -61475.5526 -37020.2968 307.8585 -95.1295 -85.9916 349258.8166 18.3550 17.7678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43800000 PRESSURE: 43800500 -49.5728 -341.213 110.541 -341.213 39.1574 124.358 110.541 124.358 187.539 GPRESSURE: 43800500 -92.0963 -112.393 209.77 -304.807 91.3259 -80.8618 225.36 -46.5113 264.952 PRESSAVG: 43800500 -21.8754 -23.7271 -6.82107 -23.7271 -9.58034 -44.8586 -6.82107 -44.8586 7.21176 GPRESSAVG: 43800500 -22.4225 -23.9451 -8.73013 -25.1344 -9.62355 -44.7634 -7.9956 -45.5554 6.41107 TIMING: 43800500 CPU: 47423.9, 0.00928132/step Wall: 47423.9, 0.00928132/step, 15.9832 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43800500 1895.1998 10316.8805 6827.0055 92.9843 -81418.1385 620.3899 0.0000 0.0000 24442.3077 -37223.3708 310.6160 -61665.6785 -37050.4638 309.0140 59.0411 88.0604 349476.8059 -8.0813 -8.5450 LDB: ============= START OF LOAD BALANCING ============== 47430.1 LDB: ============== END OF LOAD BALANCING =============== 47430.1 LDB: =============== DONE WITH MIGRATION ================ 47430.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47430.5 LDB: Largest compute 1040 load 0.043841 is 13.3% of average load 0.329931 LDB: Average compute 0.011258 is 3.4% of average load 0.329931 LDB: TIME 47430.5 LOAD: AVG 0.329931 MAX 0.35837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47430.5 LOAD: AVG 0.329931 MAX 0.35837 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47430.5 LOAD: AVG 0.329931 MAX 0.347651 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47430.5 LDB: =============== DONE WITH MIGRATION ================ 47430.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43801000 56.7178 411.606 -37.8779 411.606 210.07 -280.061 -37.8779 -280.061 -285.807 GPRESSURE: 43801000 133.709 395.343 -226.511 381.436 113.567 -228.534 -92.328 -260.901 -130.247 PRESSAVG: 43801000 45.12 -31.9846 25.2325 -31.9846 -16.8959 -51.6128 25.2325 -51.6128 -19.0131 GPRESSAVG: 43801000 43.7299 -31.7826 25.2542 -33.0863 -16.5815 -51.1894 24.8261 -50.7272 -18.5074 TIMING: 43801000 CPU: 47428.6, 0.00938165/step Wall: 47428.6, 0.00938165/step, 16.1547 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43801000 1944.9496 10279.3755 6839.0414 91.9571 -81176.3467 558.2480 0.0000 0.0000 24314.3058 -37148.4693 308.9894 -61462.7751 -36967.5244 309.5039 -6.3398 39.0096 350550.6857 3.0703 2.8803 PRESSURE: 43801500 377.329 -157.219 -56.8147 -157.219 345.048 -263.935 -56.8147 -263.935 67.7891 GPRESSURE: 43801500 406.413 -280.554 -176.561 -232.054 421.919 -166.429 -139.843 -418.02 14.77 PRESSAVG: 43801500 30.2674 31.7439 10.553 31.7439 -41.4887 -4.0215 10.553 -4.0215 -39.0572 GPRESSAVG: 43801500 32.4776 31.2554 9.98787 31.9518 -42.7158 -4.93964 10.2675 -2.78997 -40.1717 TIMING: 43801500 CPU: 47433.3, 0.00928795/step Wall: 47433.3, 0.00928795/step, 15.9921 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43801500 1869.6530 10381.0000 6871.5788 90.8330 -81350.2128 742.3356 0.0000 0.0000 24173.4214 -37221.3910 307.1990 -61394.8124 -37049.4922 308.8867 263.3885 281.0340 349982.8723 -16.7595 -16.8033 PRESSURE: 43802000 -194.178 22.4608 125.212 22.4608 379.407 -133.963 125.212 -133.963 -224.729 GPRESSURE: 43802000 -27.3597 -37.1842 299.35 -12.8814 304.047 8.01119 5.5638 -209.077 -195.743 PRESSAVG: 43802000 67.4326 15.3901 63.0015 15.3901 -40.9875 -25.6422 63.0015 -25.6422 -15.76 GPRESSAVG: 43802000 69.3895 15.8491 62.32 16.1018 -40.5047 -27.6419 64.7216 -23.8091 -16.1649 TIMING: 43802000 CPU: 47437.9, 0.00935193/step Wall: 47437.9, 0.00935193/step, 16.1009 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43802000 1918.1478 10418.4728 6876.0623 84.3710 -81515.7467 747.2393 0.0000 0.0000 24345.4962 -37125.9572 309.3857 -61471.4534 -36937.7309 309.2039 -13.1667 26.9815 349324.6826 3.5617 4.2400 PRESSURE: 43802500 552.971 -148.874 -400.842 -148.874 735.592 216.17 -400.842 216.17 -304.381 GPRESSURE: 43802500 499.2 -171.766 -329.456 -129.321 710.124 146 -291.477 168.873 -265.574 PRESSAVG: 43802500 42.4221 35.4911 18.8604 35.4911 -19.7862 -57.7502 18.8604 -57.7502 17.8122 GPRESSAVG: 43802500 41.6618 36.9368 18.9114 33.9632 -18.3556 -56.6352 18.7046 -59.1663 18.0985 TIMING: 43802500 CPU: 47442.6, 0.0093426/step Wall: 47442.6, 0.0093426/step, 16.0836 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43802500 1883.5159 10486.4855 6888.5093 83.8792 -81569.4448 689.9338 0.0000 0.0000 24240.0441 -37297.0770 308.0456 -61537.1211 -37132.7343 310.1437 328.0609 314.5833 349414.8952 13.4827 13.8016 LDB: ============= START OF LOAD BALANCING ============== 47445.1 LDB: ============== END OF LOAD BALANCING =============== 47445.1 LDB: =============== DONE WITH MIGRATION ================ 47445.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47445.4 LDB: Largest compute 454 load 0.039901 is 12.1% of average load 0.329894 LDB: Average compute 0.011224 is 3.4% of average load 0.329894 LDB: TIME 47445.4 LOAD: AVG 0.329894 MAX 0.362716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47445.5 LOAD: AVG 0.329894 MAX 0.362716 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47445.5 LOAD: AVG 0.329894 MAX 0.347377 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47445.5 LDB: =============== DONE WITH MIGRATION ================ 47445.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43803000 370.613 -360.529 29.8389 -360.529 -601.659 -351.975 29.8389 -351.975 -368.102 GPRESSURE: 43803000 332.705 -123.197 -66.6043 -323.396 -487.363 -297.454 24.0602 -241.941 -377.644 PRESSAVG: 43803000 -19.9148 -22.1041 -19.5459 -22.1041 -27.6942 -24.7631 -19.5459 -24.7631 6.22591 GPRESSAVG: 43803000 -20.0854 -21.8774 -18.382 -21.4895 -28.0193 -26.9535 -18.7976 -24.3158 5.06156 TIMING: 43803000 CPU: 47447.3, 0.00934534/step Wall: 47447.3, 0.00934534/step, 16.087 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43803000 1923.8497 10447.1833 6820.1539 88.7212 -81267.4461 575.5886 0.0000 0.0000 24681.1941 -36730.7553 313.6518 -61411.9495 -36546.4081 311.4185 -199.7160 -177.4341 351220.9266 -13.7943 -14.3477 PRESSURE: 43803500 -109.381 92.9028 354.262 92.9028 -290.935 362.735 354.262 362.735 -879.434 GPRESSURE: 43803500 -119.976 106.514 311.738 -51.0273 -304.482 250.739 110.519 316.418 -812.656 PRESSAVG: 43803500 -3.00768 2.9038 49.3895 2.9038 -35.309 -30.9334 49.3895 -30.9334 8.81864 GPRESSAVG: 43803500 -5.2814 2.84085 49.0495 2.92413 -35.0653 -31.1317 47.2212 -33.276 9.25567 TIMING: 43803500 CPU: 47451.9, 0.00927847/step Wall: 47451.9, 0.00927847/step, 15.9706 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43803500 1928.9570 10519.7864 6894.7351 115.7487 -81403.8415 534.2630 0.0000 0.0000 24546.2374 -36864.1138 311.9368 -61410.3512 -36691.9170 311.1699 -426.5833 -412.3711 350755.5097 -9.8327 -10.3637 PRESSURE: 43804000 -488.761 142.423 -359.887 142.423 -193.521 -235.512 -359.887 -235.512 -508.116 GPRESSURE: 43804000 -469.697 183.687 -273.846 117.081 -214.924 -298.188 -282.306 -196.182 -401.501 PRESSAVG: 43804000 35.1093 -62.0517 26.0737 -62.0517 -43.31 -5.51894 26.0737 -5.51894 -11.7932 GPRESSAVG: 43804000 36.0766 -61.495 24.3499 -61.6941 -43.6985 -5.11445 29.0341 -5.32578 -11.0624 TIMING: 43804000 CPU: 47456.6, 0.00927601/step Wall: 47456.6, 0.00927601/step, 15.965 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43804000 1927.7345 10427.1377 6828.0943 96.6931 -81732.8158 780.6721 0.0000 0.0000 24434.9249 -37237.5591 310.5222 -61672.4841 -37065.7860 310.5111 -396.7992 -362.0406 350514.8804 -6.6646 -6.2281 LDB: ============= START OF LOAD BALANCING ============== 47459.9 LDB: ============== END OF LOAD BALANCING =============== 47459.9 LDB: =============== DONE WITH MIGRATION ================ 47460 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47460.3 LDB: Largest compute 1316 load 0.041587 is 12.6% of average load 0.329352 LDB: Average compute 0.011235 is 3.4% of average load 0.329352 LDB: TIME 47460.3 LOAD: AVG 0.329352 MAX 0.354659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47460.3 LOAD: AVG 0.329352 MAX 0.354659 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47460.3 LOAD: AVG 0.329352 MAX 0.345694 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47460.3 LDB: =============== DONE WITH MIGRATION ================ 47460.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43804500 -44.8057 -204.562 -199.296 -204.562 194.55 123.783 -199.296 123.783 -12.6134 GPRESSURE: 43804500 -32.3716 -30.1744 -191.211 -172.079 207.303 97.6989 -5.34531 28.5322 56.1439 PRESSAVG: 43804500 12.3065 6.8059 -0.320347 6.8059 -20.0975 74.8157 -0.320347 74.8157 -29.2094 GPRESSAVG: 43804500 11.0357 7.19464 0.614909 6.37833 -18.6049 73.6179 -0.270434 74.9016 -30.3395 TIMING: 43804500 CPU: 47461.2, 0.00930112/step Wall: 47461.2, 0.00930113/step, 16.007 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43804500 1895.1869 10317.8758 6894.1778 92.7664 -81546.7265 791.0911 0.0000 0.0000 24239.2179 -37316.4105 308.0351 -61555.6284 -37131.3303 310.2162 45.7103 77.0252 351087.7902 -12.3335 -12.6362 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 182.252 -186.938 13.5218 -186.938 708.392 -175.149 13.5218 -175.149 -593.296 GPRESSURE: 43805000 116.098 -7.74743 89.1708 -225.412 804.097 -84.8776 -55.9073 85.2715 -579.156 PRESSAVG: 43805000 -9.52973 -2.5091 -17.8789 -2.5091 -2.33069 92.8041 -17.8789 92.8041 -8.8678 GPRESSAVG: 43805000 -8.91997 -2.2626 -18.9287 -0.659071 -2.35746 91.6694 -16.9511 90.6992 -8.9855 TIMING: 43805000 CPU: 47465.9, 0.0093664/step Wall: 47465.9, 0.0093664/step, 16.118 hours remaining, 3901.785156 MB of memory 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 1899.9481 10450.8198 6952.6320 93.7705 -81755.3069 883.5308 0.0000 0.0000 24403.8856 -37070.7201 310.1278 -61474.6057 -36892.3654 309.4766 99.1161 113.6799 350600.3206 -6.9094 -6.7543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43805000 PRESSURE: 43805500 377.43 105.692 -295.263 105.692 -209.759 57.5029 -295.263 57.5029 -184.652 GPRESSURE: 43805500 270.728 -189.37 -290.174 39.9621 -0.203042 164.843 -324.758 -101.62 -216.426 PRESSAVG: 43805500 8.44998 9.0454 14.2632 9.0454 0.0599153 59.0516 14.2632 59.0516 25.4889 GPRESSAVG: 43805500 8.76852 7.28374 13.7554 5.54886 1.67633 57.197 14.6096 57.8719 26.8439 TIMING: 43805500 CPU: 47470.5, 0.00924827/step Wall: 47470.5, 0.00924827/step, 15.9134 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43805500 1923.2535 10413.9521 6845.4070 92.8126 -81539.6010 548.1304 0.0000 0.0000 24286.1213 -37429.9242 308.6312 -61716.0455 -37254.9495 309.2653 -5.6605 18.0332 349776.1857 11.3329 12.4296 LDB: ============= START OF LOAD BALANCING ============== 47474.8 LDB: ============== END OF LOAD BALANCING =============== 47474.8 LDB: =============== DONE WITH MIGRATION ================ 47474.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47475.2 LDB: Largest compute 1316 load 0.043690 is 13.2% of average load 0.331129 LDB: Average compute 0.011275 is 3.4% of average load 0.331129 LDB: TIME 47475.2 LOAD: AVG 0.331129 MAX 0.358261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47475.2 LOAD: AVG 0.331129 MAX 0.358261 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47475.2 LOAD: AVG 0.331129 MAX 0.348888 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47475.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47475.2 PRESSURE: 43806000 -341.35 -97.6394 -112.996 -97.6394 -72.7272 -199.448 -112.996 -199.448 -19.6004 GPRESSURE: 43806000 -310.726 -143.474 73.248 -110.286 -28.2939 -142.74 -292.068 -15.7578 72.5081 PRESSAVG: 43806000 18.8808 -13.2597 -56.006 -13.2597 -31.7945 0.852495 -56.006 0.852495 -7.45251 GPRESSAVG: 43806000 21.3514 -11.7963 -55.3386 -12.2337 -31.9718 0.887012 -54.527 1.71843 -6.79399 TIMING: 43806000 CPU: 47475.2, 0.00931837/step Wall: 47475.2, 0.00931837/step, 16.0328 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43806000 1920.0072 10265.6766 6848.3309 81.5052 -81918.5812 876.5013 0.0000 0.0000 24317.8812 -37608.6787 309.0348 -61926.5599 -37422.3007 307.6837 -144.5591 -88.8372 348371.5736 -6.7887 -5.8048 PRESSURE: 43806500 -468.843 86.3183 -182.016 86.3183 -207.607 -218.23 -182.016 -218.23 34.291 GPRESSURE: 43806500 -465.37 -102.282 -35.5278 91.1343 -214.153 -280.93 -100.821 -212.97 57.3119 PRESSAVG: 43806500 36.4248 -21.3981 -20.6738 -21.3981 -46.6412 -26.5811 -20.6738 -26.5811 -6.39204 GPRESSAVG: 43806500 36.2596 -19.5389 -21.1682 -22.6561 -46.4437 -28.6066 -20.3853 -25.0157 -5.55595 TIMING: 43806500 CPU: 47479.8, 0.00926665/step Wall: 47479.8, 0.00926665/step, 15.9425 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43806500 1884.7455 10472.2399 6878.0209 104.6131 -81393.2342 540.1242 0.0000 0.0000 24192.5469 -37320.9437 307.4420 -61513.4906 -37142.2586 308.4192 -214.0532 -207.4038 348714.7842 -5.5362 -5.2467 PRESSURE: 43807000 -938.682 65.4833 3.98877 65.4833 -38.3351 119.818 3.98877 119.818 -313.367 GPRESSURE: 43807000 -979.559 -11.2693 193.163 40.7366 7.6017 68.6165 -122.731 13.7323 -220.019 PRESSAVG: 43807000 -17.5986 -12.6554 4.69634 -12.6554 47.3742 -16.1292 4.69634 -16.1292 12.619 GPRESSAVG: 43807000 -19.5551 -14.4442 5.12397 -11.7187 47.5424 -15.4993 4.91104 -18.6582 13.1054 TIMING: 43807000 CPU: 47484.5, 0.00933111/step Wall: 47484.5, 0.00933111/step, 16.0521 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43807000 2003.3593 10533.7913 6871.4934 99.2105 -81454.8934 357.7675 0.0000 0.0000 24382.2020 -37207.0694 309.8522 -61589.2713 -37033.7493 308.8560 -430.1280 -397.3251 348692.5870 14.1315 13.6976 LDB: ============= START OF LOAD BALANCING ============== 47489.7 LDB: ============== END OF LOAD BALANCING =============== 47489.7 LDB: =============== DONE WITH MIGRATION ================ 47489.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47490.1 LDB: Largest compute 454 load 0.042420 is 12.8% of average load 0.330348 LDB: Average compute 0.011250 is 3.4% of average load 0.330348 LDB: TIME 47490.1 LOAD: AVG 0.330348 MAX 0.35763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47490.1 LOAD: AVG 0.330348 MAX 0.35763 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47490.1 LOAD: AVG 0.330348 MAX 0.347231 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47490.1 LDB: =============== DONE WITH MIGRATION ================ 47490.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43807500 -225.85 343.88 -16.8479 343.88 -40.6397 127.171 -16.8479 127.171 -479.617 GPRESSURE: 43807500 -72.3845 418.671 -89.6686 105.583 -136.944 84.5971 3.64254 175.411 -502.727 PRESSAVG: 43807500 18.3171 29.0628 24.1474 29.0628 -16.824 -29.0533 24.1474 -29.0533 27.0375 GPRESSAVG: 43807500 17.8664 29.9909 25.1432 27.2323 -15.7109 -29.715 23.9979 -28.6836 27.0277 TIMING: 43807500 CPU: 47489.1, 0.00931598/step Wall: 47489.1, 0.00931598/step, 16.0248 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43807500 1937.8225 10447.6650 6840.4526 96.6992 -81434.4386 430.2769 0.0000 0.0000 24498.8807 -37182.6418 311.3350 -61681.5225 -37002.6244 310.6753 -248.7024 -237.3518 349461.1145 9.5102 9.7278 PRESSURE: 43808000 282.147 476.534 73.2186 476.534 511.688 -73.591 73.2186 -73.591 254.341 GPRESSURE: 43808000 420.329 211.626 -27.3114 488.144 436.556 -69.9811 162.262 -99.88 240.118 PRESSAVG: 43808000 102.485 31.1886 55.6473 31.1886 -54.9967 -5.90337 55.6473 -5.90337 3.515 GPRESSAVG: 43808000 102.348 31.431 55.6812 30.1599 -54.8429 -6.12797 55.4383 -6.16906 2.9949 TIMING: 43808000 CPU: 47493.8, 0.00928842/step Wall: 47493.8, 0.00928842/step, 15.9761 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43808000 1910.9113 10401.6177 6885.2743 102.7395 -81888.1130 897.7710 0.0000 0.0000 24282.3986 -37407.4007 308.5839 -61689.7992 -37231.1382 308.7582 349.3920 365.6678 350107.3854 17.0009 16.8335 PRESSURE: 43808500 339.685 -385.947 -84.2851 -385.947 307.792 70.4655 -84.2851 70.4655 192.909 GPRESSURE: 43808500 467.83 -407.069 -183.308 -467.822 312.5 50.3671 -70.5809 -19.5432 139.507 PRESSAVG: 43808500 65.4009 7.6831 56.1204 7.6831 -87.7273 21.2516 56.1204 21.2516 30.3961 GPRESSAVG: 43808500 64.3816 6.78265 58.4344 8.19963 -83.6831 20.4398 54.6072 20.1636 29.6983 TIMING: 43808500 CPU: 47498.4, 0.0092934/step Wall: 47498.4, 0.0092934/step, 15.9834 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43808500 1882.5760 10501.6673 6879.5930 93.1732 -81988.4472 907.3288 0.0000 0.0000 24240.3477 -37483.7611 308.0495 -61724.1088 -37314.9625 307.8172 280.1288 306.6127 348798.1999 2.6899 3.4656 LDB: ============= START OF LOAD BALANCING ============== 47504.6 LDB: ============== END OF LOAD BALANCING =============== 47504.6 LDB: =============== DONE WITH MIGRATION ================ 47504.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47505 LDB: Largest compute 732 load 0.042150 is 12.8% of average load 0.328092 LDB: Average compute 0.011215 is 3.4% of average load 0.328092 LDB: TIME 47505 LOAD: AVG 0.328092 MAX 0.346659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47505 LOAD: AVG 0.328092 MAX 0.346659 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47505 LOAD: AVG 0.328092 MAX 0.345612 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47505 LDB: =============== DONE WITH MIGRATION ================ 47505 Info: useSync: 1 useProxySync: 0 PRESSURE: 43809000 -3.31077 211.384 -23.1892 211.384 -47.5437 -158.776 -23.1892 -158.776 -25.0208 GPRESSURE: 43809000 139.769 255.079 -44.3908 -77.7582 -155.373 -274.352 0.112539 -217.874 3.99054 PRESSAVG: 43809000 79.2922 39.6666 15.0138 39.6666 -96.5086 -20.8306 15.0138 -20.8306 -16.0341 GPRESSAVG: 43809000 79.0106 39.1955 12.6434 37.7749 -96.3437 -20.8013 15.1482 -18.7498 -16.7021 TIMING: 43809000 CPU: 47503.1, 0.00928225/step Wall: 47503.1, 0.00928225/step, 15.9629 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43809000 1894.4299 10262.2972 6836.9628 87.9561 -81723.1569 798.2857 0.0000 0.0000 24278.4679 -37564.7573 308.5339 -61843.2252 -37376.6779 308.7236 -25.2918 -3.8710 350712.0600 -11.0835 -11.3451 PRESSURE: 43809500 83.6827 247.906 189.552 247.906 -183.82 114.496 189.552 114.496 12.8039 GPRESSURE: 43809500 -50.0092 172.254 59.4679 198.132 -72.0182 41.5591 380.326 43.9374 88.6295 PRESSAVG: 43809500 83.9467 -4.67171 43.3948 -4.67171 -101.962 27.054 43.3948 27.054 4.17181 GPRESSAVG: 43809500 83.4413 -4.01632 43.4566 -2.51386 -101.408 27.8326 44.6674 23.3626 4.09695 TIMING: 43809500 CPU: 47507.7, 0.00928176/step Wall: 47507.7, 0.00928176/step, 15.9608 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43809500 1911.2673 10443.7038 6850.2392 100.7385 -81637.2008 718.4510 0.0000 0.0000 24607.2277 -37005.5732 312.7119 -61612.8009 -36825.0269 309.1462 -29.1111 -11.1326 350221.0196 -4.6146 -4.6231 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 257.709 36.2225 262.719 36.2225 -28.9448 -307.426 262.719 -307.426 -72.308 GPRESSURE: 43810000 373.007 -48.7275 307.214 116.68 -40.5802 -290.928 286.852 -239.071 -104.364 PRESSAVG: 43810000 43.7898 20.6954 41.9573 20.6954 -47.7625 42.8421 41.9573 42.8421 -7.05228 GPRESSAVG: 43810000 44.2774 19.7546 41.8854 20.2279 -50.1225 43.9141 43.1519 43.043 -7.37654 TIMING: 43810000 CPU: 47512.4, 0.00931612/step Wall: 47512.4, 0.00931612/step, 16.0185 hours remaining, 3901.785156 MB of memory 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 1881.8716 10402.2461 6855.7506 86.9072 -81591.3208 687.2965 0.0000 0.0000 24451.4214 -37225.8273 310.7318 -61677.2487 -37042.0385 310.4028 52.1520 76.0208 350677.5497 -3.6750 -4.4072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43810000 PRESSURE: 43810500 -304.258 -40.1191 -285.627 -40.1191 285.469 515.992 -285.627 515.992 261.989 GPRESSURE: 43810500 -174.018 60.4526 -310.581 -42.0497 176.024 329.877 -319.291 374.021 290.879 PRESSAVG: 43810500 -23.7378 20.4964 40.316 20.4964 -57.1968 9.33422 40.316 9.33422 2.97589 GPRESSAVG: 43810500 -23.1355 21.0471 40.1504 21.3528 -55.284 9.90731 40.3609 11.6516 1.04974 TIMING: 43810500 CPU: 47517, 0.00928953/step Wall: 47517, 0.00928953/step, 15.9715 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43810500 1911.8717 10475.3792 6857.9634 90.6384 -81812.2132 859.8713 0.0000 0.0000 24415.3798 -37201.1094 310.2738 -61616.4892 -37019.9850 309.7740 81.0670 97.6282 351069.3956 -25.9863 -25.7899 LDB: ============= START OF LOAD BALANCING ============== 47519.5 LDB: ============== END OF LOAD BALANCING =============== 47519.5 LDB: =============== DONE WITH MIGRATION ================ 47519.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47519.9 LDB: Largest compute 1316 load 0.044155 is 13.4% of average load 0.329277 LDB: Average compute 0.011203 is 3.4% of average load 0.329277 LDB: TIME 47519.9 LOAD: AVG 0.329277 MAX 0.354291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47519.9 LOAD: AVG 0.329277 MAX 0.354291 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47519.9 LOAD: AVG 0.329277 MAX 0.347172 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47519.9 LDB: =============== DONE WITH MIGRATION ================ 47519.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43811000 441.515 19.0013 -278.152 19.0013 319.911 -90.9251 -278.152 -90.9251 -119.209 GPRESSURE: 43811000 273.489 156.154 -61.7257 -105.566 439.995 -165.222 -320.012 -90.2618 16.5206 PRESSAVG: 43811000 43.7984 -25.5291 12.38 -25.5291 -29.5073 -17.7078 12.38 -17.7078 -25.2392 GPRESSAVG: 43811000 43.8529 -25.0329 11.1063 -24.8894 -28.9207 -16.9324 12.5356 -16.314 -25.291 TIMING: 43811000 CPU: 47521.7, 0.00929455/step Wall: 47521.7, 0.00929455/step, 15.9789 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43811000 1842.8086 10426.3299 6880.5601 89.5390 -81707.2797 755.8161 0.0000 0.0000 24286.4407 -37425.7854 308.6352 -61712.2261 -37250.8235 309.5479 214.0722 243.3350 350152.3359 -3.6493 -3.4529 PRESSURE: 43811500 -40.0088 -20.9533 167.493 -20.9533 -618.037 48.0716 167.493 48.0716 -96.5745 GPRESSURE: 43811500 -177.181 80.209 179.363 -56.9773 -541.163 -8.99739 141.112 -173.679 -7.82316 PRESSAVG: 43811500 60.2722 13.5856 39.9449 13.5856 -74.8862 21.4264 39.9449 21.4264 12.5949 GPRESSAVG: 43811500 60.0318 15.5898 39.1433 13.3585 -76.4392 20.6673 42.788 20.395 9.96493 TIMING: 43811500 CPU: 47526.3, 0.00929732/step Wall: 47526.3, 0.00929732/step, 15.9823 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43811500 1905.3495 10412.5901 6870.8325 94.5325 -81378.7694 436.3686 0.0000 0.0000 24327.8022 -37331.2941 309.1609 -61659.0963 -37161.2622 308.7344 -251.5402 -242.0556 349913.8046 -0.6730 -2.1475 PRESSURE: 43812000 -161.002 -88.7294 -180.588 -88.7294 -328.362 -148.244 -180.588 -148.244 326.557 GPRESSURE: 43812000 -90.8764 -71.2173 -153.948 -100.504 -293.317 -121.572 -187.586 -133.638 326.454 PRESSAVG: 43812000 26.1271 22.4259 6.54409 22.4259 -58.7118 60.6394 6.54409 60.6394 18.1945 GPRESSAVG: 43812000 26.5094 22.5105 5.39335 22.5888 -57.3495 59.0383 6.32228 59.8953 17.5459 TIMING: 43812000 CPU: 47531, 0.00933325/step Wall: 47531, 0.00933325/step, 16.0428 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43812000 1915.4456 10416.3634 6892.7755 109.0348 -81524.2660 695.6850 0.0000 0.0000 24265.4025 -37229.5593 308.3679 -61494.9618 -37055.5716 309.0901 -54.2689 -19.2463 350607.0478 -4.7967 -4.4314 LDB: ============= START OF LOAD BALANCING ============== 47534.4 LDB: ============== END OF LOAD BALANCING =============== 47534.4 LDB: =============== DONE WITH MIGRATION ================ 47534.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47534.7 LDB: Largest compute 1316 load 0.043620 is 13.2% of average load 0.329463 LDB: Average compute 0.011208 is 3.4% of average load 0.329463 LDB: TIME 47534.7 LOAD: AVG 0.329463 MAX 0.353122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47534.7 LOAD: AVG 0.329463 MAX 0.353122 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47534.7 LOAD: AVG 0.329463 MAX 0.347314 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47534.7 LDB: =============== DONE WITH MIGRATION ================ 47534.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43812500 351.109 88.5958 438.659 88.5958 -107.519 -140.308 438.659 -140.308 79.3409 GPRESSURE: 43812500 388.728 71.0449 371.297 17.7461 -128.857 -11.8921 286.997 -127.475 39.8935 PRESSAVG: 43812500 18.4542 54.7117 56.4648 54.7117 -43.5488 34.9904 56.4648 34.9904 29.946 GPRESSAVG: 43812500 18.0647 53.5996 57.714 57.2862 -44.1846 34.0934 54.7443 36.3361 29.6133 TIMING: 43812500 CPU: 47535.6, 0.00928397/step Wall: 47535.6, 0.00928397/step, 15.9568 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43812500 1930.4312 10448.6960 6841.4779 93.4183 -81533.0622 721.0929 0.0000 0.0000 24437.8016 -37060.1442 310.5588 -61497.9458 -36887.6573 309.3645 107.6439 99.9217 349774.4813 1.6171 1.1645 PRESSURE: 43813000 197.205 7.10176 -0.664606 7.10176 14.7 -203.543 -0.664606 -203.543 -393.738 GPRESSURE: 43813000 140.305 169.044 -24.9889 76.9166 128.005 -214.823 25.6648 -475.21 -435.38 PRESSAVG: 43813000 43.1272 87.8188 23.6658 87.8188 -46.1229 51.1694 23.6658 51.1694 0.443335 GPRESSAVG: 43813000 41.2181 87.7969 23.313 91.3828 -46.233 52.6158 21.1742 49.9674 -0.236827 TIMING: 43813000 CPU: 47540.2, 0.00925653/step Wall: 47540.2, 0.00925653/step, 15.9084 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43813000 1902.1955 10447.5621 6873.0805 91.4129 -81447.8581 516.9342 0.0000 0.0000 24376.2724 -37240.4006 309.7768 -61616.6730 -37066.5394 310.1189 -60.6110 -55.6901 349791.9144 -0.8508 -1.7506 PRESSURE: 43813500 -805.223 -224.413 49.9581 -224.413 -507.308 100.15 49.9581 100.15 -356.77 GPRESSURE: 43813500 -758.868 -184.073 -166.873 -145.746 -547.28 142.431 26.0629 90.1535 -332.694 PRESSAVG: 43813500 -60.2359 3.94576 19.8564 3.94576 -62.404 4.73291 19.8564 4.73291 -21.2674 GPRESSAVG: 43813500 -59.6479 5.31673 19.478 2.60753 -63.1982 3.38339 19.7123 5.32047 -20.2971 TIMING: 43813500 CPU: 47544.9, 0.00929118/step Wall: 47544.9, 0.00929118/step, 15.9666 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43813500 1922.5431 10545.2978 6907.3541 91.6032 -81406.9096 573.4186 0.0000 0.0000 24429.7825 -36936.9103 310.4569 -61366.6928 -36756.4877 310.5706 -556.4339 -546.2807 351292.7369 -47.9691 -47.7144 LDB: ============= START OF LOAD BALANCING ============== 47549.2 LDB: ============== END OF LOAD BALANCING =============== 47549.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47549.2 LDB: ============= START OF LOAD BALANCING ============== 47549.6 LDB: Largest compute 1536 load 0.042847 is 13.0% of average load 0.328967 LDB: Average compute 0.011241 is 3.4% of average load 0.328967 LDB: TIME 47549.6 LOAD: AVG 0.328967 MAX 0.356708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47549.6 LOAD: AVG 0.328967 MAX 0.356708 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47549.6 LOAD: AVG 0.328967 MAX 0.346552 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47549.6 LDB: =============== DONE WITH MIGRATION ================ 47549.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43814000 854.35 -371.108 112.423 -371.108 248.397 70.4759 112.423 70.4759 -49.6175 GPRESSURE: 43814000 833.734 -409.374 151.933 -252.502 260.614 75.2254 142.184 136.416 1.39148 PRESSAVG: 43814000 39.7969 -0.192715 -8.35149 -0.192715 -41.0495 34.1082 -8.35149 34.1082 41.0656 GPRESSAVG: 43814000 37.9982 -0.00977167 -9.28485 1.25118 -40.4537 34.3812 -9.54511 34.8828 42.4051 TIMING: 43814000 CPU: 47549.5, 0.00930596/step Wall: 47549.5, 0.00930596/step, 15.9907 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43814000 1939.9666 10400.3081 6874.6034 95.1472 -81691.7930 775.9048 0.0000 0.0000 24447.0290 -37158.8339 310.6760 -61605.8629 -36976.9247 310.6236 351.0431 365.2467 350366.4448 13.2710 13.3166 PRESSURE: 43814500 -606.853 14.8001 -287.178 14.8001 -284.555 -207.558 -287.178 -207.558 -240.724 GPRESSURE: 43814500 -464.93 129.799 -138.291 -72.4089 -346.218 -191.056 -271.448 11.0194 -227.446 PRESSAVG: 43814500 36.7546 7.88113 11.3033 7.88113 -27.5108 10.8899 11.3033 10.8899 -8.81591 GPRESSAVG: 43814500 38.6847 8.1742 11.674 5.5885 -27.691 10.9311 12.3911 10.7613 -8.74447 TIMING: 43814500 CPU: 47554.2, 0.00922482/step Wall: 47554.2, 0.00922482/step, 15.85 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43814500 1887.1624 10518.6421 6835.4187 99.7798 -81158.2726 655.4353 0.0000 0.0000 24379.4254 -36782.4089 309.8169 -61161.8344 -36600.5140 310.7510 -377.3772 -346.1979 351067.5064 0.1426 0.7498 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 -552.794 330.453 -158.379 330.453 -82.1612 130.791 -158.379 130.791 295.792 GPRESSURE: 43815000 -423.789 227.496 -130.928 182.362 -120.499 259.217 -75.7725 110.21 298.393 PRESSAVG: 43815000 21.8801 -16.8296 -12.2782 -16.8296 11.5324 -50.4096 -12.2782 -50.4096 -21.1217 GPRESSAVG: 43815000 22.591 -16.2247 -13.8724 -17.2789 11.0904 -50.0972 -12.9865 -49.8781 -20.8129 TIMING: 43815000 CPU: 47558.8, 0.00925968/step Wall: 47558.8, 0.00925968/step, 15.9086 hours remaining, 3901.785156 MB of memory 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 1948.6539 10451.7692 6896.9984 91.6609 -81252.7568 602.1159 0.0000 0.0000 24567.7012 -36693.8573 312.2095 -61261.5585 -36505.9546 311.4516 -113.0543 -81.9652 350140.8716 4.0969 4.2895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43815000 LDB: ============= START OF LOAD BALANCING ============== 47564 LDB: ============== END OF LOAD BALANCING =============== 47564 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47564 LDB: ============= START OF LOAD BALANCING ============== 47564.4 LDB: Largest compute 1316 load 0.044178 is 13.4% of average load 0.329880 LDB: Average compute 0.011241 is 3.4% of average load 0.329880 LDB: TIME 47564.4 LOAD: AVG 0.32988 MAX 0.362487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47564.4 LOAD: AVG 0.32988 MAX 0.362487 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47564.4 LOAD: AVG 0.32988 MAX 0.347748 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47564.4 LDB: =============== DONE WITH MIGRATION ================ 47564.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43815500 -438.821 137.477 248.842 137.477 -588.679 -184.477 248.842 -184.477 -742.059 GPRESSURE: 43815500 -269.02 173.129 334.045 15.7485 -677.961 -243.333 132.789 -198.36 -763.343 PRESSAVG: 43815500 15.1805 13.8888 15.7123 13.8888 -45.3641 14.0184 15.7123 14.0184 -3.41368 GPRESSAVG: 43815500 14.7739 15.6176 17.0853 13.5058 -44.796 12.4908 18.1189 14.7102 -3.67312 TIMING: 43815500 CPU: 47563.4, 0.00926687/step Wall: 47563.4, 0.00926687/step, 15.9197 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43815500 1944.9678 10466.4145 6898.9563 111.0542 -81231.7851 421.1518 0.0000 0.0000 24542.7513 -36846.4893 311.8925 -61389.2406 -36668.3069 311.3827 -589.8530 -570.1081 349853.4029 -11.1991 -11.2318 PRESSURE: 43816000 140.729 417.823 -231.449 417.823 -73.9656 5.01936 -231.449 5.01936 -200.072 GPRESSURE: 43816000 45.0064 426.882 -320.141 259.744 -3.24395 37.6026 -33.3019 178.75 -123.696 PRESSAVG: 43816000 -28.1159 11.6806 2.70739 11.6806 18.9003 54.5625 2.70739 54.5625 12.9511 GPRESSAVG: 43816000 -27.0952 12.6248 1.71215 13.0748 19.6115 54.5972 2.28111 53.6895 14.2849 TIMING: 43816000 CPU: 47568, 0.00926305/step Wall: 47568, 0.00926305/step, 15.9119 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43816000 1906.0202 10411.7140 6852.6452 94.6985 -81343.0778 479.4819 0.0000 0.0000 24402.9586 -37195.5594 310.1160 -61598.5180 -37017.5358 310.2833 -44.4364 -27.3111 349837.8063 1.2452 2.2671 PRESSURE: 43816500 -208.034 233.519 -172.899 233.519 -476.764 -8.97627 -172.899 -8.97627 -382.666 GPRESSURE: 43816500 -189.385 114.769 -201.609 157.719 -433.726 39.9494 -425.977 -109.239 -325.189 PRESSAVG: 43816500 26.3808 -35.1236 74.7329 -35.1236 12.6364 2.10019 74.7329 2.10019 3.56476 GPRESSAVG: 43816500 26.6435 -35.2765 74.8505 -36.6375 12.4912 2.45231 75.4619 1.47227 2.19731 TIMING: 43816500 CPU: 47572.7, 0.00929438/step Wall: 47572.7, 0.00929438/step, 15.9644 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43816500 1912.3298 10303.2486 6837.1975 100.2516 -81509.2821 571.6647 0.0000 0.0000 24431.1208 -37353.4693 310.4739 -61784.5901 -37175.9584 309.4178 -355.8210 -316.0999 349236.3758 14.1940 13.7773 LDB: ============= START OF LOAD BALANCING ============== 47578.9 LDB: ============== END OF LOAD BALANCING =============== 47578.9 LDB: =============== DONE WITH MIGRATION ================ 47578.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47579.3 LDB: Largest compute 1316 load 0.043293 is 13.1% of average load 0.329478 LDB: Average compute 0.011276 is 3.4% of average load 0.329478 LDB: TIME 47579.3 LOAD: AVG 0.329478 MAX 0.366401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47579.3 LOAD: AVG 0.329478 MAX 0.366401 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47579.3 LOAD: AVG 0.329478 MAX 0.34709 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47579.3 LDB: =============== DONE WITH MIGRATION ================ 47579.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43817000 164.283 75.3844 143.773 75.3844 96.7892 -290.411 143.773 -290.411 -201.425 GPRESSURE: 43817000 131.027 56.3536 255.662 37.9132 144.731 -163.893 -62.0213 -184.007 -133.826 PRESSAVG: 43817000 0.545112 49.1919 9.10072 49.1919 -21.2925 39.4723 9.10072 39.4723 -9.88609 GPRESSAVG: 43817000 0.857679 49.6303 9.98202 51.447 -20.3398 39.6145 8.60415 42.1235 -11.3239 TIMING: 43817000 CPU: 47577.4, 0.00934102/step Wall: 47577.4, 0.00934103/step, 16.0432 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43817000 1902.1855 10489.9817 6838.4744 94.3764 -81246.6972 441.5419 0.0000 0.0000 24443.4909 -37036.6464 310.6311 -61480.1373 -36857.0759 309.2562 19.8821 47.3108 349373.2603 -10.2111 -10.2687 PRESSURE: 43817500 -146.366 212.822 -332.468 212.822 -46.9928 179.923 -332.468 179.923 -83.8865 GPRESSURE: 43817500 -167.965 219.689 -96.4048 248.013 140.969 172.86 -383.094 176.264 -171.847 PRESSAVG: 43817500 -8.15918 -0.949066 19.3863 -0.949066 -4.29673 -9.53456 19.3863 -9.53456 5.16292 GPRESSAVG: 43817500 -6.89639 -0.41554 20.5036 -1.21252 -3.46548 -10.508 19.1708 -9.63631 4.27689 TIMING: 43817500 CPU: 47582, 0.00925877/step Wall: 47582, 0.00925877/step, 15.9006 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43817500 1899.4283 10582.4269 6799.4533 89.8846 -81443.8470 539.0649 0.0000 0.0000 24399.9988 -37133.5902 310.0784 -61533.5891 -36961.9889 310.4656 -92.4150 -66.2809 349491.6842 -2.4310 -2.0283 PRESSURE: 43818000 38.1782 -40.7697 0.445794 -40.7697 106.742 -37.3155 0.445794 -37.3155 -301.786 GPRESSURE: 43818000 8.22405 210.238 -82.0154 -66.2843 115.014 -132.327 -48.8891 -88.0881 -301.91 PRESSAVG: 43818000 5.52612 -28.8531 95.7141 -28.8531 -57.3984 -47.0156 95.7141 -47.0156 -4.51128 GPRESSAVG: 43818000 7.01508 -30.6195 96.9447 -27.8117 -57.6368 -48.0402 95.6743 -45.0719 -2.95143 TIMING: 43818000 CPU: 47586.7, 0.0093447/step Wall: 47586.7, 0.0093447/step, 16.0469 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43818000 1951.9483 10457.2933 6847.8266 93.1915 -81897.3353 867.8645 0.0000 0.0000 24424.2373 -37254.9738 310.3864 -61679.2111 -37090.1237 309.4708 -52.2886 -59.5575 349409.1146 -18.7945 -17.8577 PRESSURE: 43818500 -228.198 -4.71031 -16.9777 -4.71031 -252.337 -67.5648 -16.9777 -67.5648 421.234 GPRESSURE: 43818500 -99.4966 -1.59703 11.5945 -1.62435 -226.387 146.817 -11.334 -78.1421 305.072 PRESSAVG: 43818500 30.0759 -50.7495 23.2006 -50.7495 -13.5862 -33.1124 23.2006 -33.1124 -6.60179 GPRESSAVG: 43818500 28.461 -50.8336 24.0859 -51.4692 -11.9433 -31.8854 22.697 -34.2571 -7.91315 TIMING: 43818500 CPU: 47591.4, 0.00939622/step Wall: 47591.4, 0.00939621/step, 16.1341 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43818500 1858.2506 10392.5569 6864.3893 94.5699 -81501.7792 726.7519 0.0000 0.0000 24497.9658 -37067.2949 311.3233 -61565.2607 -36886.0103 309.7963 -19.7669 -6.9372 350898.2519 3.2960 2.8682 LDB: ============= START OF LOAD BALANCING ============== 47593.8 LDB: ============== END OF LOAD BALANCING =============== 47593.8 LDB: =============== DONE WITH MIGRATION ================ 47593.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47594.2 LDB: Largest compute 1316 load 0.044455 is 13.5% of average load 0.328950 LDB: Average compute 0.011212 is 3.4% of average load 0.328950 LDB: TIME 47594.2 LOAD: AVG 0.32895 MAX 0.36152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47594.2 LOAD: AVG 0.32895 MAX 0.36152 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47594.2 LOAD: AVG 0.32895 MAX 0.34666 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47594.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47594.2 PRESSURE: 43819000 -746.808 -198.569 204.475 -198.569 -323.567 318.998 204.475 318.998 -513.803 GPRESSURE: 43819000 -644.982 -372.306 215.687 -92.8264 -403.891 282.753 193.684 371.874 -481.259 PRESSAVG: 43819000 -73.0095 -38.9102 48.6459 -38.9102 29.183 2.97713 48.6459 2.97713 17.3042 GPRESSAVG: 43819000 -72.3532 -37.6593 46.7811 -38.2802 28.4752 3.44546 48.8244 2.89777 16.4671 TIMING: 43819000 CPU: 47596, 0.00930726/step Wall: 47596, 0.00930727/step, 15.9801 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43819000 1912.1364 10421.8050 6834.8603 88.4495 -81351.3539 562.8898 0.0000 0.0000 24522.0863 -37009.1266 311.6299 -61531.2129 -36825.5577 310.2733 -528.0594 -510.0443 350176.3457 -8.8408 -9.1369 PRESSURE: 43819500 -200.66 12.7474 489.85 12.7474 234.362 225.48 489.85 225.48 -182.728 GPRESSURE: 43819500 -18.8053 -8.1133 564.134 12.7919 133.096 311.339 451.398 206.975 -195.828 PRESSAVG: 43819500 22.3977 -25.4169 16.1674 -25.4169 -14.2178 40.4205 16.1674 40.4205 -47.3988 GPRESSAVG: 43819500 20.6443 -25.4261 16.9611 -26.1238 -14.3947 40.4344 15.9805 40.7579 -46.7878 TIMING: 43819500 CPU: 47600.7, 0.00926715/step Wall: 47600.7, 0.00926715/step, 15.9099 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43819500 1867.0253 10505.2514 6835.5805 95.9599 -81337.1772 732.2237 0.0000 0.0000 24295.8349 -37005.3015 308.7546 -61301.1364 -36830.6016 310.4889 -49.6758 -27.1789 350331.4362 -13.0730 -13.5127 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 318.126 244.084 377.136 244.084 43.1571 -270.377 377.136 -270.377 301.073 GPRESSURE: 43820000 264.765 174.594 388.386 188.417 14.9802 -25.5585 537.417 -33.7461 399.796 PRESSAVG: 43820000 61.4046 -0.84741 -14.5582 -0.84741 -28.9473 12.9269 -14.5582 12.9269 12.7221 GPRESSAVG: 43820000 60.242 -1.49052 -14.7366 -1.47344 -30.9979 12.89 -16.1668 12.6819 13.2937 TIMING: 43820000 CPU: 47605.3, 0.00932061/step Wall: 47605.3, 0.00932061/step, 16.0004 hours remaining, 3901.785156 MB of memory 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 1930.9608 10431.7686 6801.3430 91.1134 -81436.0204 660.1862 0.0000 0.0000 24203.3103 -37317.3381 307.5788 -61520.6485 -37148.3516 309.8048 220.7852 226.5138 350274.9473 15.0598 14.1793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43820000 LDB: ============= START OF LOAD BALANCING ============== 47608.7 LDB: ============== END OF LOAD BALANCING =============== 47608.7 LDB: =============== DONE WITH MIGRATION ================ 47608.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47609.1 LDB: Largest compute 1316 load 0.043548 is 13.2% of average load 0.329563 LDB: Average compute 0.011262 is 3.4% of average load 0.329563 LDB: TIME 47609.1 LOAD: AVG 0.329563 MAX 0.352374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47609.1 LOAD: AVG 0.329563 MAX 0.352374 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47609.1 LOAD: AVG 0.329563 MAX 0.347373 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47609.1 LDB: =============== DONE WITH MIGRATION ================ 47609.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43820500 -13.0807 171.303 320.378 171.303 -290.26 61.5194 320.378 61.5194 317.998 GPRESSURE: 43820500 -39.6562 252.653 270.137 152.707 -356.668 56.0972 392.475 358.003 380.355 PRESSAVG: 43820500 -6.90244 19.7778 -38.8697 19.7778 16.8649 13.7158 -38.8697 13.7158 3.01336 GPRESSAVG: 43820500 -4.79668 20.3913 -38.9105 18.6371 15.2133 13.1545 -39.3699 13.5785 1.95382 TIMING: 43820500 CPU: 47609.9, 0.00924908/step Wall: 47609.9, 0.00924908/step, 15.8763 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43820500 1885.6678 10477.4698 6809.9017 96.7046 -81601.0396 614.4317 0.0000 0.0000 24322.2672 -37394.5969 309.0905 -61716.8640 -37224.6332 309.6677 4.8858 -5.3233 349780.2822 4.3253 4.1235 PRESSURE: 43821000 -747.65 -208.717 -16.8749 -208.717 45.4981 -194.134 -16.8749 -194.134 -8.55134 GPRESSURE: 43821000 -681.26 -207.231 19.2989 -228.937 -1.48275 -166.655 185.031 -5.116 67.4523 PRESSAVG: 43821000 -3.1648 -56.447 42.4541 -56.447 -60.6857 18.0757 42.4541 18.0757 8.40321 GPRESSAVG: 43821000 -4.71143 -55.6464 42.2999 -55.3296 -59.5365 17.3668 40.7909 17.8104 7.82711 TIMING: 43821000 CPU: 47614.6, 0.00929198/step Wall: 47614.6, 0.00929198/step, 15.9487 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43821000 1929.7891 10420.1409 6910.4011 90.8188 -81568.2192 659.6905 0.0000 0.0000 24509.5396 -37047.8393 311.4704 -61557.3788 -36866.7218 310.2068 -236.9009 -205.0969 349736.5143 -18.4824 -18.8070 PRESSURE: 43821500 -242.822 -158.824 -35.1651 -158.824 -396.622 -169.714 -35.1651 -169.714 -288.025 GPRESSURE: 43821500 -186.122 -33.0923 121.818 15.9621 -285.101 -149.984 -3.83346 -135.052 -393.708 PRESSAVG: 43821500 19.0378 30.711 22.3261 30.711 1.36634 18.1505 22.3261 18.1505 14.9694 GPRESSAVG: 43821500 17.3524 30.4438 20.8583 32.223 2.03949 18.1482 21.6487 17.1509 13.8553 TIMING: 43821500 CPU: 47619.2, 0.00933213/step Wall: 47619.2, 0.00933213/step, 16.0163 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43821500 1884.7196 10385.5807 6821.6656 87.6929 -81697.5195 787.3769 0.0000 0.0000 24239.5847 -37490.8991 308.0398 -61730.4838 -37313.7595 309.6416 -309.1564 -288.3103 349076.3501 11.7912 11.0824 LDB: ============= START OF LOAD BALANCING ============== 47623.6 LDB: ============== END OF LOAD BALANCING =============== 47623.6 LDB: =============== DONE WITH MIGRATION ================ 47623.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47623.9 LDB: Largest compute 732 load 0.044602 is 13.5% of average load 0.329399 LDB: Average compute 0.011202 is 3.4% of average load 0.329399 LDB: TIME 47623.9 LOAD: AVG 0.329399 MAX 0.355715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47624 LOAD: AVG 0.329399 MAX 0.355715 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47624 LOAD: AVG 0.329399 MAX 0.347168 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47624 LDB: =============== DONE WITH MIGRATION ================ 47624 Info: useSync: 1 useProxySync: 0 PRESSURE: 43822000 -386.66 140.57 441.011 140.57 -483.28 -75.4803 441.011 -75.4803 -473.657 GPRESSURE: 43822000 -342.66 117.865 491.025 -18.5725 -513.737 4.46044 217.765 -239.282 -413.841 PRESSAVG: 43822000 39.9916 18.7097 51.3149 18.7097 -32.2511 58.3157 51.3149 58.3157 19.8237 GPRESSAVG: 43822000 39.069 17.7212 51.1868 17.6426 -30.76 59.5184 50.7022 57.5647 20.0442 TIMING: 43822000 CPU: 47623.9, 0.00931395/step Wall: 47623.9, 0.00931395/step, 15.9838 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43822000 1933.2284 10465.1364 6822.1092 95.5735 -81444.8718 673.7260 0.0000 0.0000 24194.2787 -37260.8198 307.4640 -61455.0985 -37093.5155 308.8291 -447.8654 -423.4127 350896.6638 9.1881 9.4511 PRESSURE: 43822500 -369.779 -154.819 133.482 -154.819 -158.714 -15.3445 133.482 -15.3445 167.736 GPRESSURE: 43822500 -435.15 -133.226 249.422 -111.224 29.957 5.31553 223.895 -176.34 146.57 PRESSAVG: 43822500 30.8077 61.3031 -23.4942 61.3031 -31.9161 20.1573 -23.4942 20.1573 -21.5401 GPRESSAVG: 43822500 31.688 59.7688 -20.9243 62.1131 -32.1431 19.5093 -22.5802 19.1577 -19.7087 TIMING: 43822500 CPU: 47628.5, 0.00927781/step Wall: 47628.5, 0.00927781/step, 15.9205 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43822500 1917.5888 10367.4346 6887.4130 87.8688 -81487.3949 639.4261 0.0000 0.0000 24356.9808 -37230.6827 309.5317 -61587.6636 -37045.6499 309.6338 -120.2524 -86.2076 349944.6596 -7.5495 -6.7213 PRESSURE: 43823000 -307.422 370.036 19.7154 370.036 -633.76 -104.348 19.7154 -104.348 -51.8088 GPRESSURE: 43823000 -177.477 298.012 68.8207 344.235 -543.156 -94.6487 -93.6623 -295.029 -221.253 PRESSAVG: 43823000 -0.576019 14.4442 -60.6384 14.4442 -5.87417 63.9267 -60.6384 63.9267 -9.29208 GPRESSAVG: 43823000 0.630495 13.429 -62.8157 13.4279 -6.02353 65.4058 -60.8783 64.9187 -7.85551 TIMING: 43823000 CPU: 47633.2, 0.00926306/step Wall: 47633.2, 0.00926306/step, 15.8939 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43823000 1921.1732 10641.8002 6934.1579 89.9164 -81453.1603 599.5208 0.0000 0.0000 24562.9029 -36703.6889 312.1486 -61266.5918 -36525.8469 311.4665 -330.9969 -313.9621 350418.0120 -5.2474 -4.4162 LDB: ============= START OF LOAD BALANCING ============== 47638.4 LDB: ============== END OF LOAD BALANCING =============== 47638.4 LDB: =============== DONE WITH MIGRATION ================ 47638.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47638.8 LDB: Largest compute 454 load 0.041427 is 12.5% of average load 0.330349 LDB: Average compute 0.011261 is 3.4% of average load 0.330349 LDB: TIME 47638.8 LOAD: AVG 0.330349 MAX 0.353608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47638.8 LOAD: AVG 0.330349 MAX 0.353608 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47638.8 LOAD: AVG 0.330349 MAX 0.348083 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47638.8 LDB: =============== DONE WITH MIGRATION ================ 47638.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43823500 -511.753 -93.021 -115.815 -93.021 71.4846 98.3326 -115.815 98.3326 27.4521 GPRESSURE: 43823500 -408.204 19.1208 -101.718 -83.0165 79.6945 50.5005 -70.8377 -169.267 -39.846 PRESSAVG: 43823500 -10.0537 48.9609 -12.3143 48.9609 9.22435 -3.63454 -12.3143 -3.63454 -14.6576 GPRESSAVG: 43823500 -9.55935 48.9146 -10.9733 49.906 8.67816 -3.66638 -14.3575 -1.5094 -13.7009 TIMING: 43823500 CPU: 47637.8, 0.00931367/step Wall: 47637.8, 0.00931367/step, 15.9794 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43823500 1881.5735 10581.3105 6826.0472 87.4619 -81281.3828 359.2477 0.0000 0.0000 24510.9927 -37034.7492 311.4889 -61545.7419 -36849.2088 310.4046 -137.6054 -122.7852 350220.5364 -5.1623 -4.8607 PRESSURE: 43824000 320.589 313.112 99.6591 313.112 -208.839 296.957 99.6591 296.957 -10.63 GPRESSURE: 43824000 419.917 101.887 156.151 166.705 -127.341 269.076 45.8997 415.572 -90.0125 PRESSAVG: 43824000 -0.0828382 38.2032 23.5628 38.2032 2.37985 15.7269 23.5628 15.7269 5.40861 GPRESSAVG: 43824000 -1.42023 36.643 22.091 39.1596 0.706596 16.5232 24.5358 17.8534 4.96314 TIMING: 43824000 CPU: 47642.5, 0.00929453/step Wall: 47642.5, 0.00929453/step, 15.9453 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43824000 1911.9750 10399.2981 6848.3649 88.3760 -81379.5415 503.6086 0.0000 0.0000 24567.5671 -37060.3518 312.2078 -61627.9189 -36873.8816 311.1114 33.7067 67.5212 351090.1014 2.5685 1.4165 PRESSURE: 43824500 -79.9365 -37.0089 269.859 -37.0089 194.353 -343.021 269.859 -343.021 77.3533 GPRESSURE: 43824500 12.8265 -26.1782 286.796 -44.8753 257.06 -266.068 86.974 -41.562 -29.1345 PRESSAVG: 43824500 42.7914 22.8892 13.4928 22.8892 -44.2679 11.4746 13.4928 11.4746 27.6346 GPRESSAVG: 43824500 44.5788 21.5432 15.0655 22.0793 -44.0058 11.4124 11.0137 9.4399 26.5791 TIMING: 43824500 CPU: 47647.1, 0.00928346/step Wall: 47647.1, 0.00928346/step, 15.925 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43824500 1860.6524 10401.4004 6839.4650 95.1946 -81766.3759 864.7249 0.0000 0.0000 24612.1962 -37092.7424 312.7750 -61704.9386 -36907.4663 310.8907 63.9234 80.2505 350065.9538 8.7194 9.0507 LDB: ============= START OF LOAD BALANCING ============== 47653.3 LDB: ============== END OF LOAD BALANCING =============== 47653.3 LDB: =============== DONE WITH MIGRATION ================ 47653.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47653.7 LDB: Largest compute 1316 load 0.041871 is 12.8% of average load 0.328266 LDB: Average compute 0.011207 is 3.4% of average load 0.328266 LDB: TIME 47653.7 LOAD: AVG 0.328266 MAX 0.355176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47653.7 LOAD: AVG 0.328266 MAX 0.355176 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47653.7 LOAD: AVG 0.328266 MAX 0.345228 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47653.7 LDB: =============== DONE WITH MIGRATION ================ 47653.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43825000 WRITING COORDINATES TO RESTART FILE AT STEP 43825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43825000 -53.0256 58.8098 -193.657 58.8098 -502.515 -84.0927 -193.657 -84.0927 -392.092 GPRESSURE: 43825000 -48.2264 62.4494 -98.688 71.206 -435.402 -24.0124 -108.35 -49.904 -352.86 PRESSAVG: 43825000 34.7632 15.3391 -33.593 15.3391 -5.34653 -8.31434 -33.593 -8.31434 -17.8158 GPRESSAVG: 43825000 35.8 15.4162 -34.1777 16.0137 -5.7565 -7.04647 -32.5421 -6.5384 -17.5506 TIMING: 43825000 CPU: 47651.8, 0.00934022/step Wall: 47651.8, 0.00934022/step, 16.0211 hours remaining, 3901.785156 MB of memory 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 1816.3216 10568.6185 6835.0378 89.8445 -81415.4878 565.4255 0.0000 0.0000 24349.3845 -37190.8553 309.4351 -61540.2399 -37010.8312 310.4616 -315.8778 -278.8293 350546.3170 3.8670 4.1643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43825000 PRESSURE: 43825500 169.588 -34.7382 -38.384 -34.7382 273.803 -296.861 -38.384 -296.861 -31.2586 GPRESSURE: 43825500 183.704 66.1837 -4.57979 24.0946 291.135 -137.026 -126.24 -248.833 31.1864 PRESSAVG: 43825500 -4.15384 20.5585 26.2174 20.5585 -20.7202 24.4568 26.2174 24.4568 5.97915 GPRESSAVG: 43825500 -5.26241 21.2297 26.456 19.871 -21.6011 25.5827 26.0433 25.7456 6.60811 TIMING: 43825500 CPU: 47656.5, 0.00934636/step Wall: 47656.5, 0.00934636/step, 16.0303 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43825500 1958.6161 10422.6769 6918.3578 93.6496 -81666.8299 905.9660 0.0000 0.0000 24307.2710 -37060.2924 308.9000 -61367.5634 -36894.4730 310.8794 137.3775 168.6751 349805.5000 -6.2983 -6.7518 PRESSURE: 43826000 -73.1896 126.389 0.342935 126.389 -393.328 -146.082 0.342935 -146.082 -404.884 GPRESSURE: 43826000 -297.483 -17.7687 73.649 51.448 -200.351 -36.9877 -2.21282 -177.179 -319.362 PRESSAVG: 43826000 7.99623 27.4827 30.3693 27.4827 -47.7882 56.6135 30.3693 56.6135 -2.28691 GPRESSAVG: 43826000 8.76815 27.9011 31.7931 31.6215 -48.386 56.3947 27.9704 56.3843 -2.10057 TIMING: 43826000 CPU: 47661.1, 0.00930035/step Wall: 47661.1, 0.00930035/step, 15.9501 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43826000 1874.3927 10338.3805 6914.3754 92.5968 -81233.8026 571.3891 0.0000 0.0000 24505.5955 -36937.0725 311.4203 -61442.6681 -36752.6212 310.7004 -290.4669 -272.3988 348624.5219 -14.0263 -13.9061 PRESSURE: 43826500 94.7095 11.4994 30.2153 11.4994 -184.017 -3.44683 30.2153 -3.44683 -511.891 GPRESSURE: 43826500 -4.41246 82.986 54.5417 157.721 -81.8095 -94.3777 20.8476 -108.777 -435.539 PRESSAVG: 43826500 68.8221 42.6115 50.9693 42.6115 -26.4723 9.85805 50.9693 9.85805 4.58369 GPRESSAVG: 43826500 67.043 44.4269 49.7953 42.6583 -24.3423 10.3084 51.5427 9.27529 5.08067 TIMING: 43826500 CPU: 47665.8, 0.00933378/step Wall: 47665.8, 0.00933378/step, 16.0061 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43826500 1905.1943 10504.5723 6868.2367 87.5682 -81597.4841 718.3250 0.0000 0.0000 24510.8145 -37002.7731 311.4866 -61513.5876 -36824.7712 311.8053 -200.3994 -173.9203 350118.1736 15.6445 15.9271 LDB: ============= START OF LOAD BALANCING ============== 47668.2 LDB: ============== END OF LOAD BALANCING =============== 47668.2 LDB: =============== DONE WITH MIGRATION ================ 47668.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47668.6 LDB: Largest compute 3083 load 0.043737 is 13.3% of average load 0.329996 LDB: Average compute 0.011242 is 3.4% of average load 0.329996 LDB: TIME 47668.6 LOAD: AVG 0.329996 MAX 0.353614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47668.6 LOAD: AVG 0.329996 MAX 0.353614 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47668.6 LOAD: AVG 0.329996 MAX 0.346756 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47668.6 LDB: =============== DONE WITH MIGRATION ================ 47668.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43827000 544.104 213.855 395.276 213.855 -112.977 -156.699 395.276 -156.699 113.169 GPRESSURE: 43827000 483.948 117.571 383.687 209.25 -93.1284 -70.3808 331.198 -255.451 140.255 PRESSAVG: 43827000 16.3795 -2.8404 -51.6362 -2.8404 -17.1363 15.6473 -51.6362 15.6473 34.7022 GPRESSAVG: 43827000 15.0002 -3.67832 -51.7914 -2.64806 -17.8738 13.9581 -51.9893 16.6443 33.2189 TIMING: 43827000 CPU: 47670.4, 0.00931883/step Wall: 47670.4, 0.00931883/step, 15.9792 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43827000 1873.1911 10442.2254 6904.4122 91.2782 -81623.2194 748.7903 0.0000 0.0000 24374.1399 -37189.1823 309.7497 -61563.3222 -37008.4631 310.1841 181.4321 177.0250 351281.9562 11.3152 10.1151 PRESSURE: 43827500 341.722 -15.8592 -177.577 -15.8592 536.411 -168.916 -177.577 -168.916 656.965 GPRESSURE: 43827500 410.183 -81.7815 5.89807 -32.3633 532.951 -207.821 -187.793 -40.6713 626.671 PRESSAVG: 43827500 52.1928 -11.8341 -55.9365 -11.8341 -28.5559 25.972 -55.9365 25.972 -6.46143 GPRESSAVG: 43827500 51.5701 -8.53477 -57.517 -12.5824 -28.8804 26.4694 -55.1203 25.6774 -6.72538 TIMING: 43827500 CPU: 47675.1, 0.00935499/step Wall: 47675.1, 0.00935499/step, 16.0399 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43827500 1883.8470 10501.9504 6883.5426 94.8740 -81787.2910 879.8605 0.0000 0.0000 24410.5000 -37132.7165 310.2118 -61543.2165 -36962.5690 309.7333 511.6993 523.2684 350405.1198 5.7251 5.3214 PRESSURE: 43828000 169.894 -0.670859 92.2884 -0.670859 -129.869 -96.158 92.2884 -96.158 -154.616 GPRESSURE: 43828000 267.436 53.271 86.6093 34.3857 -153.559 -166.99 -130.429 16.8924 -194.335 PRESSAVG: 43828000 67.4605 24.9652 -43.2795 24.9652 -33.0918 -60.3472 -43.2795 -60.3472 32.1295 GPRESSAVG: 43828000 69.3296 24.8371 -43.81 24.7698 -33.8566 -60.0167 -44.9457 -60.2683 33.8882 TIMING: 43828000 CPU: 47679.7, 0.0092529/step Wall: 47679.7, 0.0092529/step, 15.8636 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43828000 1858.5079 10404.0184 6862.9051 83.9295 -81302.7663 661.9456 0.0000 0.0000 24577.8363 -36853.6235 312.3383 -61431.4598 -36669.1902 311.4258 -38.1968 -26.8194 350492.9206 22.1661 23.1204 LDB: ============= START OF LOAD BALANCING ============== 47683.1 LDB: ============== END OF LOAD BALANCING =============== 47683.1 LDB: =============== DONE WITH MIGRATION ================ 47683.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47683.5 LDB: Largest compute 3084 load 0.042778 is 12.9% of average load 0.330386 LDB: Average compute 0.011273 is 3.4% of average load 0.330386 LDB: TIME 47683.5 LOAD: AVG 0.330386 MAX 0.355769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47683.5 LOAD: AVG 0.330386 MAX 0.355769 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47683.5 LOAD: AVG 0.330386 MAX 0.347687 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47683.5 LDB: =============== DONE WITH MIGRATION ================ 47683.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43828500 -550.815 7.24101 147.311 7.24101 -77.7309 225.767 147.311 225.767 266.847 GPRESSURE: 43828500 -350.398 24.3228 230.508 37.3424 -190.037 324.24 133.351 -220.442 278.33 PRESSAVG: 43828500 -17.5515 6.26519 -31.9988 6.26519 7.62484 -51.6218 -31.9988 -51.6218 -6.48544 GPRESSAVG: 43828500 -18.2678 7.11348 -30.9455 6.62103 7.80931 -51.1423 -32.1925 -52.3205 -5.84323 TIMING: 43828500 CPU: 47684.4, 0.00928727/step Wall: 47684.4, 0.00928727/step, 15.9212 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43828500 1853.2526 10381.9610 6886.1659 79.1991 -81571.4933 763.9625 0.0000 0.0000 24373.4855 -37233.4666 309.7414 -61606.9522 -37054.7978 310.5161 -120.5660 -87.3686 349827.9860 -5.4707 -5.4339 PRESSURE: 43829000 53.9999 -228.637 59.3353 -228.637 246.368 -47.9604 59.3353 -47.9604 276.448 GPRESSURE: 43829000 104.56 -333.771 43.6149 -259.671 229.808 -122.78 -21.2548 -49.4123 191.943 PRESSAVG: 43829000 11.7911 -7.35084 -7.90285 -7.35084 13.7795 1.32238 -7.90285 1.32238 -20.487 GPRESSAVG: 43829000 11.8001 -11.2782 -7.81984 -6.38081 15.7191 1.7849 -7.30572 0.873954 -20.6117 TIMING: 43829000 CPU: 47689, 0.00926048/step Wall: 47689, 0.00926048/step, 15.874 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43829000 1904.1084 10427.2438 6864.4998 84.5592 -81394.9838 694.2233 0.0000 0.0000 24333.9973 -37086.3521 309.2396 -61420.3494 -36915.4228 309.4464 192.2722 175.4369 350054.1611 1.6945 2.3025 PRESSURE: 43829500 117.685 -203.949 -108.567 -203.949 -213.441 162.306 -108.567 162.306 587.77 GPRESSURE: 43829500 106.388 -204.928 -143.262 -71.1415 40.2837 144.394 23.8676 248.004 423.793 PRESSAVG: 43829500 18.0759 35.3384 39.8326 35.3384 2.09622 -53.5928 39.8326 -53.5928 44.8103 GPRESSAVG: 43829500 19.0526 35.2897 38.9393 33.5396 0.381922 -52.2475 41.2085 -54.6612 44.7375 TIMING: 43829500 CPU: 47693.6, 0.00925415/step Wall: 47693.6, 0.00925415/step, 15.8619 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43829500 1909.1450 10376.0137 6816.9143 90.0285 -81559.4164 764.8373 0.0000 0.0000 24559.3569 -37043.1208 312.1035 -61602.4777 -36858.2999 309.8144 164.0046 190.1550 348650.4361 21.6608 21.3907 LDB: ============= START OF LOAD BALANCING ============== 47698 LDB: ============== END OF LOAD BALANCING =============== 47698 LDB: =============== DONE WITH MIGRATION ================ 47698 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47698.3 LDB: Largest compute 1316 load 0.044529 is 13.5% of average load 0.329041 LDB: Average compute 0.011244 is 3.4% of average load 0.329041 LDB: TIME 47698.3 LOAD: AVG 0.329041 MAX 0.358395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47698.3 LOAD: AVG 0.329041 MAX 0.358395 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47698.4 LOAD: AVG 0.329041 MAX 0.346848 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47698.4 LDB: =============== DONE WITH MIGRATION ================ 47698.4 Info: useSync: 1 useProxySync: 0 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 -371.998 123.857 294.78 123.857 -79.958 292.986 294.78 292.986 36.519 GPRESSURE: 43830000 -252.819 120.97 210.063 424.228 -56.7512 265.455 219.991 103.313 -4.58538 PRESSAVG: 43830000 6.49567 20.8065 8.79834 20.8065 -0.381535 17.548 8.79834 17.548 -11.3284 GPRESSAVG: 43830000 6.00273 21.8998 10.9578 22.4661 0.513837 17.3159 7.40212 15.237 -10.0676 TIMING: 43830000 CPU: 47698.3, 0.00933843/step Wall: 47698.3, 0.00933843/step, 16.005 hours remaining, 3901.785156 MB of memory 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 1888.0345 10343.4045 6850.0382 93.9500 -81392.0420 512.7740 0.0000 0.0000 24719.8680 -36983.9728 314.1433 -61703.8408 -36795.4014 310.5391 -138.4788 -104.7184 349569.9659 -1.7381 -1.1837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43830000 PRESSURE: 43830500 -123.91 179.72 202.144 179.72 -206.538 82.3724 202.144 82.3724 -354.04 GPRESSURE: 43830500 -110.931 112.773 278.227 206.363 -127.489 96.0816 213.438 20.2797 -339.365 PRESSAVG: 43830500 -8.76811 -5.11811 16.915 -5.11811 21.3934 31.789 16.915 31.789 -1.57323 GPRESSAVG: 43830500 -8.80835 -7.28467 18.4668 -3.2504 20.5882 32.1368 16.7335 34.3653 -2.68765 TIMING: 43830500 CPU: 47703, 0.00929175/step Wall: 47703, 0.00929175/step, 15.9237 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43830500 1945.7986 10463.2684 6862.7347 82.7275 -81526.4145 735.9780 0.0000 0.0000 24022.0763 -37413.8310 305.2757 -61435.9073 -37240.3600 309.3192 -228.1625 -192.5949 352048.2524 3.6840 3.0307 PRESSURE: 43831000 -161.73 292.4 236.205 292.4 -211.299 -78.6049 236.205 -78.6049 -967.586 GPRESSURE: 43831000 -158.284 299.413 191.083 205.827 -265.93 -235.08 434.35 3.74723 -820.96 PRESSAVG: 43831000 11.3605 -26.9763 45.4258 -26.9763 20.8017 -16.5233 45.4258 -16.5233 14.0162 GPRESSAVG: 43831000 11.0547 -26.4748 45.3285 -26.7429 19.9562 -16.2838 46.2581 -15.1251 15.5721 TIMING: 43831000 CPU: 47707.6, 0.00923782/step Wall: 47707.6, 0.00923782/step, 15.83 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43831000 1898.4180 10335.1652 6859.2930 94.2116 -81266.9630 536.2835 0.0000 0.0000 24172.8910 -37370.7006 307.1922 -61543.5917 -37202.9015 308.8289 -446.8718 -415.0577 350553.8542 15.3928 15.5277 LDB: ============= START OF LOAD BALANCING ============== 47712.8 LDB: ============== END OF LOAD BALANCING =============== 47712.8 LDB: =============== DONE WITH MIGRATION ================ 47712.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47713.2 LDB: Largest compute 3084 load 0.042246 is 12.8% of average load 0.330195 LDB: Average compute 0.011246 is 3.4% of average load 0.330195 LDB: TIME 47713.2 LOAD: AVG 0.330195 MAX 0.355939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47713.2 LOAD: AVG 0.330195 MAX 0.355939 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47713.2 LOAD: AVG 0.330195 MAX 0.348093 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47713.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47713.2 PRESSURE: 43831500 -208.688 36.0755 -563.335 36.0755 -75.6515 23.0266 -563.335 23.0266 -412.146 GPRESSURE: 43831500 -156.115 -53.4491 -380.453 68.2007 -127.223 122.191 -415.836 -4.43565 -331.191 PRESSAVG: 43831500 50.1244 -7.71183 24.3595 -7.71183 -41.4466 -27.9329 24.3595 -27.9329 -1.57421 GPRESSAVG: 43831500 49.4287 -7.02843 24.1495 -7.90961 -41.0754 -25.5445 26.8491 -27.2638 -0.331768 TIMING: 43831500 CPU: 47712.3, 0.00935491/step Wall: 47712.3, 0.00935491/step, 16.0294 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43831500 1953.7901 10255.7991 6929.4052 97.4704 -81793.2719 795.3384 0.0000 0.0000 24233.3128 -37528.1560 307.9601 -61761.4687 -37359.7681 308.1730 -232.1618 -204.8430 349160.5112 2.3679 2.6739 PRESSURE: 43832000 162.879 289.759 -496.168 289.759 272.782 -108.128 -496.168 -108.128 385.455 GPRESSURE: 43832000 100.056 207.909 -418.291 339.471 456.276 -199.37 -518.483 -32.6516 284.586 PRESSAVG: 43832000 52.2078 47.9122 -78.0943 47.9122 -32.7756 76.2069 -78.0943 76.2069 -10.5337 GPRESSAVG: 43832000 51.6859 50.459 -75.2878 48.1328 -29.2959 73.9741 -81.4586 74.1022 -12.2722 TIMING: 43832000 CPU: 47716.9, 0.00926308/step Wall: 47716.9, 0.00926308/step, 15.8707 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43832000 1917.1923 10509.4866 6795.8148 89.3868 -81978.2771 911.4910 0.0000 0.0000 24381.8052 -37373.1005 309.8472 -61754.9057 -37188.2224 309.1804 273.7053 280.3059 348893.4157 2.9662 3.3726 PRESSURE: 43832500 146.104 60.552 88.7483 60.552 85.3367 187.653 88.7483 187.653 -180.571 GPRESSURE: 43832500 175.85 -66.4442 60.2942 89.1553 113.528 127.9 239.833 63.0187 -195.007 PRESSAVG: 43832500 44.0256 37.0116 6.22352 37.0116 -40.9558 4.07387 6.22352 4.07387 8.11145 GPRESSAVG: 43832500 45.9361 37.1944 7.17236 37.4218 -41.1086 3.48444 7.89691 2.99724 7.21805 TIMING: 43832500 CPU: 47721.5, 0.00922759/step Wall: 47721.5, 0.00922759/step, 15.8087 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43832500 1879.5311 10283.3620 6856.3396 87.7415 -81752.5804 704.5286 0.0000 0.0000 24361.7729 -37579.3047 309.5926 -61941.0776 -37403.8270 308.4005 16.9565 31.4569 349787.9172 3.7271 4.0152 LDB: ============= START OF LOAD BALANCING ============== 47727.7 LDB: ============== END OF LOAD BALANCING =============== 47727.7 LDB: =============== DONE WITH MIGRATION ================ 47727.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47728 LDB: Largest compute 1316 load 0.040971 is 12.4% of average load 0.330485 LDB: Average compute 0.011280 is 3.4% of average load 0.330485 LDB: TIME 47728 LOAD: AVG 0.330485 MAX 0.362229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47728 LOAD: AVG 0.330485 MAX 0.362229 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47728 LOAD: AVG 0.330485 MAX 0.348375 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47728.1 LDB: =============== DONE WITH MIGRATION ================ 47728.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43833000 538.882 62.9515 -37.9422 62.9515 280.316 -105.66 -37.9422 -105.66 181.316 GPRESSURE: 43833000 484.311 92.5224 -234.855 158.341 415.47 -151.426 -41.8709 147.482 162.715 PRESSAVG: 43833000 17.6451 -3.98306 4.53093 -3.98306 -10.2267 15.7488 4.53093 15.7488 2.42273 GPRESSAVG: 43833000 16.4571 -3.69975 4.47604 -2.81089 -8.56451 16.0517 4.08397 16.5588 2.61765 TIMING: 43833000 CPU: 47726.2, 0.00929257/step Wall: 47726.2, 0.00929257/step, 15.9187 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43833000 1831.6551 10386.5194 6867.3949 90.7161 -81750.8231 748.5147 0.0000 0.0000 24233.6344 -37592.3886 307.9642 -61826.0230 -37422.7239 308.9091 333.5046 354.1655 348278.1513 3.2804 3.5034 PRESSURE: 43833500 149.221 -361.512 88.6273 -361.512 27.9011 164.048 88.6273 164.048 -257.518 GPRESSURE: 43833500 264.148 -287.974 121.894 -191.882 6.72138 75.6382 129.978 103.18 -232.542 PRESSAVG: 43833500 27.7194 -0.354822 -37.8918 -0.354822 1.82881 40.8782 -37.8918 40.8782 -20.2336 GPRESSAVG: 43833500 28.8798 0.170983 -38.328 -2.00952 0.222441 41.5025 -37.7761 42.2768 -17.4795 TIMING: 43833500 CPU: 47730.8, 0.00925043/step Wall: 47730.8, 0.00925043/step, 15.8452 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43833500 1912.6942 10402.1082 6854.4192 81.5481 -81700.3241 889.1707 0.0000 0.0000 24076.6312 -37483.7525 305.9690 -61560.3837 -37311.0198 307.9705 -26.7988 12.7759 348893.2893 3.1049 3.8743 PRESSURE: 43834000 164.416 -192.638 91.9101 -192.638 402.579 196.942 91.9101 196.942 35.6993 GPRESSURE: 43834000 277.929 -54.4511 200.884 -214.131 290.419 223.904 -167.3 138.944 70.057 PRESSAVG: 43834000 11.9884 39.4799 -15.516 39.4799 -67.3643 61.0353 -15.516 61.0353 -12.2692 GPRESSAVG: 43834000 12.9766 39.1408 -15.4125 39.2686 -66.3438 61.0708 -15.9393 57.9283 -10.6241 TIMING: 43834000 CPU: 47735.4, 0.0092292/step Wall: 47735.4, 0.0092292/step, 15.8076 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43834000 1876.4519 10448.1726 6814.0426 92.6474 -81431.8939 552.0964 0.0000 0.0000 24307.1081 -37341.3749 308.8979 -61648.4830 -37152.2722 309.2394 200.8982 212.8015 350521.2590 -22.5484 -21.3304 PRESSURE: 43834500 -441.391 -104.326 159.223 -104.326 -291.023 -323.323 159.223 -323.323 -105.985 GPRESSURE: 43834500 -310.501 -125.509 291.534 58.4603 -304.684 -266.742 87.3487 -341.48 -176.154 PRESSAVG: 43834500 -26.1683 5.40416 -19.6194 5.40416 48.3717 6.17149 -19.6194 6.17149 9.30122 GPRESSAVG: 43834500 -25.086 5.06029 -19.8699 4.94006 50.3691 6.04037 -19.5154 5.69477 9.41971 TIMING: 43834500 CPU: 47740, 0.00923291/step Wall: 47740, 0.00923291/step, 15.8126 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43834500 1964.9802 10363.4400 6853.7179 93.0768 -81291.6296 570.4291 0.0000 0.0000 24294.9929 -37150.9927 308.7439 -61445.9856 -36975.2077 309.0769 -279.4663 -263.7796 350148.5121 10.5015 11.5676 LDB: ============= START OF LOAD BALANCING ============== 47742.5 LDB: ============== END OF LOAD BALANCING =============== 47742.5 LDB: =============== DONE WITH MIGRATION ================ 47742.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47742.8 LDB: Largest compute 3084 load 0.043760 is 13.3% of average load 0.328950 LDB: Average compute 0.011218 is 3.4% of average load 0.328950 LDB: TIME 47742.8 LOAD: AVG 0.32895 MAX 0.359284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47742.8 LOAD: AVG 0.32895 MAX 0.359284 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47742.8 LOAD: AVG 0.32895 MAX 0.346632 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47742.8 LDB: =============== DONE WITH MIGRATION ================ 47742.9 Info: useSync: 1 useProxySync: 0 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 -62.1979 -49.3068 -271.911 -49.3068 543.654 -116.082 -271.911 -116.082 -172.749 GPRESSURE: 43835000 -17.9859 -174.976 -370.104 -43.1392 601.216 -118.946 -416.907 -458.342 -243.331 PRESSAVG: 43835000 6.90602 29.3187 -1.26057 29.3187 17.4862 -23.0786 -1.26057 -23.0786 5.44044 GPRESSAVG: 43835000 6.0463 29.6591 -0.784495 29.0369 17.9339 -24.4654 -0.41041 -22.055 6.60491 TIMING: 43835000 CPU: 47744.7, 0.0093324/step Wall: 47744.7, 0.0093324/step, 15.9817 hours remaining, 3901.785156 MB of memory 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 1903.0472 10438.6559 6815.9775 86.7770 -81497.2752 553.6634 0.0000 0.0000 24402.4858 -37296.6684 310.1100 -61699.1542 -37129.1154 309.7740 102.9025 113.2999 350530.5585 9.9442 10.1950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43835000 PRESSURE: 43835500 -2.61942 -112.064 154.215 -112.064 622.183 -251.798 154.215 -251.798 -127.68 GPRESSURE: 43835500 25.9856 -118.886 153.05 -88.1623 519.075 -308.038 101.552 -161.371 -38.1664 PRESSAVG: 43835500 20.1518 32.2353 -3.11523 32.2353 51.7993 14.7468 -3.11523 14.7468 25.5381 GPRESSAVG: 43835500 21.4878 32.2469 -3.34726 31.2509 51.605 15.6286 -4.94862 13.5024 24.4787 TIMING: 43835500 CPU: 47749.3, 0.00923743/step Wall: 47749.3, 0.00923743/step, 15.8178 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43835500 1899.5713 10307.5017 6914.9818 85.9933 -81530.8544 693.8969 0.0000 0.0000 24305.4031 -37323.5063 308.8762 -61628.9094 -37148.2191 308.9223 163.9612 168.9647 348700.4568 32.4964 32.5238 PRESSURE: 43836000 -330.073 273.546 146.066 273.546 -6.80187 91.4712 146.066 91.4712 -175.842 GPRESSURE: 43836000 -399.953 265.983 82.8454 159.39 74.421 31.5467 104.093 152.904 -66.6081 PRESSAVG: 43836000 -48.3946 -8.28133 -41.8117 -8.28133 -9.66252 -13.1935 -41.8117 -13.1935 -17.9199 GPRESSAVG: 43836000 -49.2495 -8.99111 -41.9492 -7.57038 -10.9515 -9.97338 -41.588 -14.9682 -15.8975 TIMING: 43836000 CPU: 47753.9, 0.0092772/step Wall: 47753.9, 0.00927719/step, 15.8846 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43836000 1960.7900 10570.0338 6820.7819 77.8858 -81469.5625 524.0591 0.0000 0.0000 24487.3346 -37028.6770 311.1882 -61516.0117 -36851.4884 310.5038 -170.9058 -130.7133 349869.9413 -25.3257 -25.3662 LDB: ============= START OF LOAD BALANCING ============== 47757.3 LDB: ============== END OF LOAD BALANCING =============== 47757.3 LDB: =============== DONE WITH MIGRATION ================ 47757.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47757.7 LDB: Largest compute 1316 load 0.044441 is 13.5% of average load 0.328890 LDB: Average compute 0.011224 is 3.4% of average load 0.328890 LDB: TIME 47757.7 LOAD: AVG 0.32889 MAX 0.355586 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47757.7 LOAD: AVG 0.32889 MAX 0.355586 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47757.7 LOAD: AVG 0.32889 MAX 0.346097 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47757.7 LDB: =============== DONE WITH MIGRATION ================ 47757.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43836500 189.995 -20.982 -37.3355 -20.982 239.939 257.25 -37.3355 257.25 511.786 GPRESSURE: 43836500 119.392 10.1127 -89.4153 122.872 336.183 266.767 -73.3732 300.898 552.292 PRESSAVG: 43836500 11.821 91.5615 -47.2874 91.5615 -9.58676 8.50608 -47.2874 8.50608 4.01754 GPRESSAVG: 43836500 13.8225 91.4629 -47.9612 90.8472 -9.99351 8.15484 -47.5349 6.85587 3.99422 TIMING: 43836500 CPU: 47758.6, 0.00927678/step Wall: 47758.6, 0.00927678/step, 15.8826 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43836500 1954.2876 10414.9825 6793.0816 86.0927 -81349.1780 706.1766 0.0000 0.0000 24379.1760 -37015.3809 309.8137 -61394.5569 -36839.1096 310.6714 313.9068 335.9558 349459.2532 2.0839 2.6077 PRESSURE: 43837000 768.677 46.231 -376.755 46.231 -8.16024 -181.222 -376.755 -181.222 72.1594 GPRESSURE: 43837000 647.95 162.793 -353.56 62.3809 31.9849 -312.774 -366.026 -303.76 174.402 PRESSAVG: 43837000 -26.5338 -25.1881 -41.4955 -25.1881 0.014869 -27.1461 -41.4955 -27.1461 3.65488 GPRESSAVG: 43837000 -27.0153 -22.5815 -42.3712 -25.1701 1.02879 -27.8505 -41.2521 -26.494 4.87662 TIMING: 43837000 CPU: 47763.2, 0.00925397/step Wall: 47763.2, 0.00925397/step, 15.8423 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43837000 1881.5456 10346.3341 6871.8131 77.5709 -81324.4142 802.6516 0.0000 0.0000 24267.4296 -37077.0693 308.3937 -61344.4989 -36902.3530 310.8323 277.5587 284.7792 349861.5358 -7.6214 -7.0366 PRESSURE: 43837500 -112.465 86.7188 68.1724 86.7188 -148.464 261.596 68.1724 261.596 66.4273 GPRESSURE: 43837500 -51.8498 250.649 54.0702 -6.61329 -197.322 287.67 78.6516 214.2 159.474 PRESSAVG: 43837500 34.0764 31.273 61.3681 31.273 -1.99982 4.5709 61.3681 4.5709 -17.3452 GPRESSAVG: 43837500 33.189 29.8107 61.591 32.9443 -3.74746 2.39943 59.8349 5.15579 -18.2355 TIMING: 43837500 CPU: 47767.8, 0.00928381/step Wall: 47767.8, 0.00928381/step, 15.8921 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43837500 1928.6238 10362.7236 6836.7964 88.1928 -81158.1120 544.5339 0.0000 0.0000 24625.9504 -36771.2911 312.9498 -61397.2415 -36587.0227 310.4088 -64.8341 -29.8990 350755.9765 4.9105 3.7354 LDB: ============= START OF LOAD BALANCING ============== 47772.2 LDB: ============== END OF LOAD BALANCING =============== 47772.2 LDB: =============== DONE WITH MIGRATION ================ 47772.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47772.5 LDB: Largest compute 3084 load 0.042466 is 12.9% of average load 0.329465 LDB: Average compute 0.011216 is 3.4% of average load 0.329465 LDB: TIME 47772.5 LOAD: AVG 0.329465 MAX 0.356623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47772.5 LOAD: AVG 0.329465 MAX 0.356623 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47772.5 LOAD: AVG 0.329465 MAX 0.347054 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47772.5 LDB: =============== DONE WITH MIGRATION ================ 47772.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43838000 141.705 57.3947 2.72688 57.3947 181.154 128.212 2.72688 128.212 -232.856 GPRESSURE: 43838000 78.6353 206.292 -71.4153 -58.5041 166.47 69.2283 154.012 53.2775 -122.359 PRESSAVG: 43838000 1.56709 -7.61849 16.1083 -7.61849 -26.3787 -5.92378 16.1083 -5.92378 31.1718 GPRESSAVG: 43838000 3.53742 -7.97214 17.0498 -4.57955 -28.579 -5.41605 19.0828 -6.87188 31.3373 TIMING: 43838000 CPU: 47772.5, 0.00926846/step Wall: 47772.5, 0.00926846/step, 15.8645 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43838000 1944.5127 10465.4294 6884.9622 93.4586 -81140.8254 466.6759 0.0000 0.0000 24591.3876 -36694.3990 312.5106 -61285.7866 -36511.3465 311.1228 30.0009 40.9153 350738.8743 2.1201 2.0986 PRESSURE: 43838500 -252.457 244.616 231.222 244.616 -6.07975 138.672 231.222 138.672 -527.163 GPRESSURE: 43838500 -332.517 139.105 190.296 251.257 -69.5678 338.751 369.767 91.1242 -390.044 PRESSAVG: 43838500 -0.222093 10.902 -55.2657 10.902 16.1133 -18.5077 -55.2657 -18.5077 -9.87379 GPRESSAVG: 43838500 0.255295 10.986 -52.3957 11.299 14.2666 -19.1715 -56.7159 -17.509 -10.245 TIMING: 43838500 CPU: 47777.1, 0.00924088/step Wall: 47777.1, 0.00924088/step, 15.816 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43838500 1908.2949 10456.2787 6900.2626 78.6263 -81143.0737 629.6294 0.0000 0.0000 24442.6355 -36727.3462 310.6202 -61169.9816 -36562.6866 312.2394 -261.9000 -264.0429 352787.8923 2.0058 1.4257 PRESSURE: 43839000 34.8537 83.3878 110.21 83.3878 35.6683 -126.258 110.21 -126.258 -277.491 GPRESSURE: 43839000 -104.531 44.6286 143.724 10.8653 77.646 -215.022 11.8863 45.9589 -137.554 PRESSAVG: 43839000 -35.3004 -88.7373 -20.2941 -88.7373 19.2792 -35.4157 -20.2941 -35.4157 -9.7486 GPRESSAVG: 43839000 -34.6918 -90.2284 -21.8596 -89.7611 19.2543 -36.541 -21.2315 -35.3033 -11.3845 TIMING: 43839000 CPU: 47781.7, 0.00922485/step Wall: 47781.7, 0.00922485/step, 15.7873 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43839000 1865.4192 10595.2850 6855.0698 87.5743 -81386.7835 558.3637 0.0000 0.0000 24467.9233 -36957.1482 310.9416 -61425.0714 -36774.4273 311.1083 -68.9897 -54.8130 351150.3691 -8.5899 -8.9407 LDB: ============= START OF LOAD BALANCING ============== 47786.9 LDB: ============== END OF LOAD BALANCING =============== 47786.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47786.9 LDB: ============= START OF LOAD BALANCING ============== 47787.3 LDB: Largest compute 732 load 0.043114 is 13.1% of average load 0.329298 LDB: Average compute 0.011236 is 3.4% of average load 0.329298 LDB: TIME 47787.3 LOAD: AVG 0.329298 MAX 0.364338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47787.3 LOAD: AVG 0.329298 MAX 0.364338 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47787.3 LOAD: AVG 0.329298 MAX 0.347134 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47787.3 LDB: =============== DONE WITH MIGRATION ================ 47787.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43839500 -686.186 -195.693 94.0596 -195.693 -259.452 -11.8728 94.0596 -11.8728 -316.141 GPRESSURE: 43839500 -709.479 -294.438 184.056 -146.681 -152.669 -144.978 -28.5477 -30.5852 -323.957 PRESSAVG: 43839500 -2.21486 -89.4683 -6.47115 -89.4683 0.948735 65.8326 -6.47115 65.8326 3.54021 GPRESSAVG: 43839500 -3.5958 -90.1334 -6.83695 -88.9399 1.18648 65.4104 -5.31242 64.6847 3.10199 TIMING: 43839500 CPU: 47786.4, 0.00929477/step Wall: 47786.4, 0.00929477/step, 15.9057 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43839500 1913.2328 10475.8554 6845.4618 87.3514 -81247.0621 497.8373 0.0000 0.0000 24431.6922 -36995.6313 310.4811 -61427.3235 -36818.0818 310.5564 -420.5931 -395.3682 351199.2070 0.7580 0.2309 WRITING COORDINATES TO DCD FILE AT STEP 43840000 WRITING COORDINATES TO RESTART FILE AT STEP 43840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43840000 -208.806 -275.672 25.0886 -275.672 393.381 139.915 25.0886 139.915 -161.223 GPRESSURE: 43840000 -100.587 -329.543 173.2 -237.383 346.712 136.047 -27.3703 121.12 -179.979 PRESSAVG: 43840000 -36.9114 -54.8243 -19.0097 -54.8243 58.0732 12.0402 -19.0097 12.0402 -3.79138 GPRESSAVG: 43840000 -36.661 -54.5542 -20.5704 -54.6956 56.9968 12.6722 -20.5421 10.4427 -2.95226 TIMING: 43840000 CPU: 47791, 0.00920625/step Wall: 47791, 0.00920625/step, 15.7529 hours remaining, 3901.785156 MB of memory 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 1916.9570 10375.7290 6882.5988 78.5739 -81496.3088 747.5794 0.0000 0.0000 24610.5616 -36884.3090 312.7542 -61494.8706 -36712.1185 310.3531 7.7841 22.0486 351064.7280 5.7901 5.7945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43840000 PRESSURE: 43840500 35.9473 471.693 92.4339 471.693 36.8943 -28.7617 92.4339 -28.7617 203.077 GPRESSURE: 43840500 101.823 584.261 124.206 416.927 125.966 70.5111 243.633 133.361 93.1774 PRESSAVG: 43840500 -29.2995 -2.15714 -0.572715 -2.15714 31.9553 17.4361 -0.572715 17.4361 12.1161 GPRESSAVG: 43840500 -29.8009 -2.9097 -0.277208 -1.11667 33.621 17.6632 -0.180408 19.1468 10.9491 TIMING: 43840500 CPU: 47795.6, 0.00922523/step Wall: 47795.6, 0.00922523/step, 15.7841 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43840500 1833.6565 10450.8929 6867.2934 84.7484 -81188.2053 565.5622 0.0000 0.0000 24424.5262 -36961.5257 310.3901 -61386.0519 -36782.6438 310.5985 91.9730 106.9888 351734.7764 4.9240 4.9231 LDB: ============= START OF LOAD BALANCING ============== 47801.7 LDB: ============== END OF LOAD BALANCING =============== 47801.7 LDB: =============== DONE WITH MIGRATION ================ 47801.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47802.1 LDB: Largest compute 458 load 0.042296 is 12.9% of average load 0.328209 LDB: Average compute 0.011187 is 3.4% of average load 0.328209 LDB: TIME 47802.1 LOAD: AVG 0.328209 MAX 0.362798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47802.1 LOAD: AVG 0.328209 MAX 0.362798 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47802.1 LOAD: AVG 0.328209 MAX 0.346034 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47802.1 LDB: =============== DONE WITH MIGRATION ================ 47802.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43841000 187.984 -28.7171 -307.231 -28.7171 372.353 -321.546 -307.231 -321.546 734.56 GPRESSURE: 43841000 336.081 -58.1187 -292.299 41.9686 330.179 -309.595 -298.533 -230.61 685.772 PRESSAVG: 43841000 -4.66885 -17.7618 -3.27056 -17.7618 -19.2017 23.6277 -3.27056 23.6277 -5.92907 GPRESSAVG: 43841000 -3.27614 -17.7864 -1.38433 -18.4068 -20.5721 23.8788 -2.12489 21.1862 -5.51876 TIMING: 43841000 CPU: 47800.2, 0.00928765/step Wall: 47800.2, 0.00928765/step, 15.8896 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43841000 1898.0242 10411.1265 6894.5781 87.6061 -81669.4165 880.9576 0.0000 0.0000 24564.9619 -36932.1621 312.1747 -61497.1241 -36756.0999 309.8303 431.6324 450.6773 351300.6451 -9.9332 -9.7890 PRESSURE: 43841500 -117.031 -81.8584 87.281 -81.8584 259.145 -77.1262 87.281 -77.1262 -625.365 GPRESSURE: 43841500 -52.5688 -78.9554 79.4121 -127.693 259.502 -123.182 133.225 -159.126 -631.479 PRESSAVG: 43841500 32.2193 -42.9951 15.1413 -42.9951 -11.8798 -41.0952 15.1413 -41.0952 -5.81168 GPRESSAVG: 43841500 30.6172 -43.0425 13.5705 -43.7334 -10.314 -42.0623 14.4631 -40.3653 -5.50066 TIMING: 43841500 CPU: 47804.8, 0.00917306/step Wall: 47804.8, 0.00917306/step, 15.6923 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43841500 1861.6153 10389.0599 6857.4732 77.0197 -81163.8306 564.9632 0.0000 0.0000 24328.2978 -37085.4015 309.1672 -61413.6993 -36902.7900 309.8809 -161.0837 -141.5153 351847.0508 4.8426 4.9342 PRESSURE: 43842000 -443.572 -431.806 98.7191 -431.806 -543.762 50.9769 98.7191 50.9769 -475.991 GPRESSURE: 43842000 -444.359 -196.874 29.5491 -337.549 -452.415 73.9101 126.568 -17.6278 -450.983 PRESSAVG: 43842000 -70.5105 -5.06109 11.4218 -5.06109 23.3 -5.0773 11.4218 -5.0773 23.1868 GPRESSAVG: 43842000 -70.8796 -3.70642 9.28193 -4.71252 22.4627 -4.34267 12.3696 -6.66903 23.8109 TIMING: 43842000 CPU: 47809.4, 0.00920427/step Wall: 47809.4, 0.00920427/step, 15.7444 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43842000 1960.6989 10352.0127 6898.4518 93.0193 -81089.7241 469.1061 0.0000 0.0000 24510.3862 -36806.0491 311.4812 -61316.4353 -36628.5340 309.7375 -487.7750 -449.2521 351256.4688 -8.0079 -8.2020 PRESSURE: 43842500 -59.9671 118.958 128.867 118.958 24.2308 -66.1723 128.867 -66.1723 -239.606 GPRESSURE: 43842500 -16.7781 163.163 82.5231 106.249 -13.2855 -100.529 115.607 -149.185 -187.47 PRESSAVG: 43842500 63.2693 -36.7292 6.93392 -36.7292 -102.186 -100.316 6.93392 -100.316 -8.79967 GPRESSAVG: 43842500 62.5531 -35.3255 5.36714 -35.6412 -103.815 -99.3364 5.12729 -99.1004 -8.13409 TIMING: 43842500 CPU: 47814, 0.00921383/step Wall: 47814, 0.00921384/step, 15.7595 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43842500 1943.9007 10397.8471 6857.4991 101.8132 -81410.9840 585.3639 0.0000 0.0000 24459.0964 -37065.4636 310.8294 -61524.5600 -36882.4498 310.8091 -91.7808 -72.5113 350965.6494 -15.9055 -16.4654 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 454 load 0.042009 is 12.8% of average load 0.329064 LDB: Average compute 0.011216 is 3.4% of average load 0.329064 LDB: TIME 47816.8 LOAD: AVG 0.329064 MAX 0.357552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47816.8 LOAD: AVG 0.329064 MAX 0.357552 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47816.8 LOAD: AVG 0.329064 MAX 0.346665 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47816.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47816.9 PRESSURE: 43843000 273.364 -178.012 -154.189 -178.012 12.0126 169.811 -154.189 169.811 212.474 GPRESSURE: 43843000 348.801 -6.75139 -69.1932 -198.925 1.17785 241.727 -182.026 127.06 242.643 PRESSAVG: 43843000 -41.9673 -0.28413 -10.6192 -0.28413 52.3595 -31.5868 -10.6192 -31.5868 -12.1086 GPRESSAVG: 43843000 -41.6229 -1.61893 -7.69688 -0.718723 52.9608 -30.5625 -13.0731 -30.7291 -12.0715 TIMING: 43843000 CPU: 47818.6, 0.00927516/step Wall: 47818.6, 0.00927516/step, 15.8631 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43843000 1871.7259 10322.8351 6898.2741 87.7442 -81614.2011 801.6968 0.0000 0.0000 24542.0046 -37089.9205 311.8830 -61631.9251 -36918.0341 309.9135 165.9500 197.5407 349727.3325 -0.5721 -0.2445 PRESSURE: 43843500 -333.613 153.078 40.5524 153.078 -245.377 -106.213 40.5524 -106.213 -316.015 GPRESSURE: 43843500 -364.449 60.7409 -16.2786 119.75 -29.1928 -26.0257 79.3492 15.0983 -342.965 PRESSAVG: 43843500 -3.29392 -0.218066 -32.2299 -0.218066 16.1534 -49.8739 -32.2299 -49.8739 -6.38606 GPRESSAVG: 43843500 -4.11045 1.31425 -32.8643 -0.503639 16.7269 -49.4349 -30.7231 -50.0221 -5.72731 TIMING: 43843500 CPU: 47823.3, 0.00924551/step Wall: 47823.3, 0.00924551/step, 15.8111 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43843500 1947.4948 10409.1163 6869.3503 87.7416 -81485.6246 602.1039 0.0000 0.0000 24498.5406 -37071.2771 311.3306 -61569.8177 -36894.8423 310.5104 -298.3349 -245.5356 351873.8583 2.1578 2.2964 PRESSURE: 43844000 -261.561 -296.598 97.8512 -296.598 398.292 -54.2359 97.8512 -54.2359 -143.539 GPRESSURE: 43844000 -324.394 -375.876 60.1782 -54.3826 452.296 94.0482 170.826 -37.7084 -11.1963 PRESSAVG: 43844000 31.6274 -59.533 17.943 -59.533 -7.13561 6.77217 17.943 6.77217 -22.0177 GPRESSAVG: 43844000 33.4713 -62.011 19.2955 -57.9009 -7.96336 8.2749 18.7102 6.94051 -22.6723 TIMING: 43844000 CPU: 47827.9, 0.00923637/step Wall: 47827.9, 0.00923637/step, 15.7942 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43844000 1926.7616 10356.7234 6851.1884 78.9376 -81212.1451 542.4124 0.0000 0.0000 24510.5095 -36945.6121 311.4827 -61456.1217 -36767.0756 311.2790 -2.2692 38.9018 348778.8187 0.8247 0.9452 LDB: ============= START OF LOAD BALANCING ============== 47831.3 LDB: ============== END OF LOAD BALANCING =============== 47831.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47831.3 LDB: ============= START OF LOAD BALANCING ============== 47831.6 LDB: Largest compute 3084 load 0.041482 is 12.6% of average load 0.329309 LDB: Average compute 0.011283 is 3.4% of average load 0.329309 LDB: TIME 47831.6 LOAD: AVG 0.329309 MAX 0.356916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47831.6 LOAD: AVG 0.329309 MAX 0.356916 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47831.6 LOAD: AVG 0.329309 MAX 0.346653 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47831.6 LDB: =============== DONE WITH MIGRATION ================ 47831.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43844500 15.3176 -160.228 -160.907 -160.228 -437.612 -328.212 -160.907 -328.212 -568.431 GPRESSURE: 43844500 -1.96101 -199.919 2.4434 57.1174 -461.598 -280.048 -154.485 -143.554 -473.049 PRESSAVG: 43844500 1.0364 -42.8744 -6.99451 -42.8744 7.39755 7.05736 -6.99451 7.05736 -15.8835 GPRESSAVG: 43844500 1.02957 -42.5097 -6.19808 -43.1712 7.04939 7.09514 -7.2722 5.31403 -15.6611 TIMING: 43844500 CPU: 47832.5, 0.0092596/step Wall: 47832.5, 0.0092596/step, 15.8326 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43844500 1853.4238 10471.7487 6870.5974 105.2387 -81229.6557 442.5185 0.0000 0.0000 24470.2376 -37015.8910 310.9710 -61486.1286 -36836.9564 310.3980 -330.2416 -312.2026 350731.5954 -2.4832 -2.5274 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 486.691 277.595 67.1597 277.595 863.119 11.0893 67.1597 11.0893 850.852 GPRESSURE: 43845000 491.381 148.629 -93.4652 202.051 945.776 -198.998 -156.083 253.185 845.197 PRESSAVG: 43845000 -21.5654 24.7064 -9.34345 24.7064 16.5882 28.3014 -9.34345 28.3014 7.48733 GPRESSAVG: 43845000 -19.8743 23.0185 -9.09831 25.8393 15.3725 29.5594 -7.95655 28.743 8.17287 TIMING: 43845000 CPU: 47837.2, 0.00929376/step Wall: 47837.2, 0.00929376/step, 15.8897 hours remaining, 3901.785156 MB of memory 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 1842.5929 10529.9239 6944.8131 80.0809 -81558.2538 781.9615 0.0000 0.0000 24531.2000 -36847.6815 311.7457 -61378.8815 -36673.2239 310.7318 733.5541 760.7843 350306.9371 0.8367 1.2237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43845000 PRESSURE: 43845500 -376.686 -154.96 -51.5877 -154.96 344.168 457.883 -51.5877 457.883 294.854 GPRESSURE: 43845500 -292.943 -167.279 170.905 -103.116 351.435 375.093 -188.243 330.223 254.346 PRESSAVG: 43845500 7.27979 20.1744 -14.3289 20.1744 4.67627 74.4914 -14.3289 74.4914 -24.4961 GPRESSAVG: 43845500 7.607 21.2496 -14.147 19.4422 5.98491 74.4678 -15.1346 74.6957 -24.6918 TIMING: 43845500 CPU: 47841.8, 0.00928249/step Wall: 47841.8, 0.00928249/step, 15.8692 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43845500 1898.4860 10488.9229 6831.4453 101.3337 -81452.6360 672.7325 0.0000 0.0000 24467.1785 -36992.5371 310.9321 -61459.7156 -36808.1487 309.7035 87.4453 104.2793 350353.7302 -4.1800 -3.7000 LDB: ============= START OF LOAD BALANCING ============== 47846.1 LDB: ============== END OF LOAD BALANCING =============== 47846.1 LDB: =============== DONE WITH MIGRATION ================ 47846.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47846.5 LDB: Largest compute 732 load 0.041927 is 12.8% of average load 0.328333 LDB: Average compute 0.011205 is 3.4% of average load 0.328333 LDB: TIME 47846.5 LOAD: AVG 0.328333 MAX 0.356701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47846.5 LOAD: AVG 0.328333 MAX 0.356701 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47846.5 LOAD: AVG 0.328333 MAX 0.345825 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47846.5 LDB: =============== DONE WITH MIGRATION ================ 47846.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43846000 120.862 -74.392 79.0812 -74.392 37.6456 -127.618 79.0812 -127.618 386.859 GPRESSURE: 43846000 197.391 -84.2868 136.837 -238.913 226.113 2.12103 133.355 -149.978 178.853 PRESSAVG: 43846000 -5.3213 -28.8285 9.0886 -28.8285 19.271 21.5146 9.0886 21.5146 -3.68815 GPRESSAVG: 43846000 -5.43455 -27.9574 7.33791 -29.341 20.0254 19.1861 10.091 21.0657 -3.03627 TIMING: 43846000 CPU: 47846.4, 0.00926355/step Wall: 47846.4, 0.00926355/step, 15.8355 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43846000 1948.6782 10457.6273 6872.7285 95.8808 -81301.1944 475.8139 0.0000 0.0000 24416.0090 -37034.4568 310.2818 -61450.4658 -36851.6562 310.1850 181.7890 200.7857 350800.4514 3.4205 3.8515 PRESSURE: 43846500 -156.332 241.479 -48.9577 241.479 142.834 22.3082 -48.9577 22.3082 2.84266 GPRESSURE: 43846500 -104.239 385.198 -2.3356 73.0222 228.634 20.4235 -193.82 -121.358 -49.4458 PRESSAVG: 43846500 3.92048 -1.00917 -5.41791 -1.00917 3.66209 44.2897 -5.41791 44.2897 7.34728 GPRESSAVG: 43846500 3.80496 -2.84924 -6.61759 1.07377 2.32123 42.4943 -4.30746 44.9011 8.47507 TIMING: 43846500 CPU: 47851.1, 0.0092497/step Wall: 47851.1, 0.0092497/step, 15.8106 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43846500 1865.1963 10340.5341 6899.1283 92.6204 -81147.5279 524.7785 0.0000 0.0000 24438.9449 -36986.3254 310.5733 -61425.2703 -36799.1876 310.0269 -3.5521 24.9828 350575.1222 4.9766 4.8671 PRESSURE: 43847000 -218.352 101.729 -9.06741 101.729 -300.441 -1.45641 -9.06741 -1.45641 -79.0991 GPRESSURE: 43847000 -8.87824 67.1173 -49.2613 65.5275 -397.511 -66.0836 -23.7394 -0.572503 -41.3692 PRESSAVG: 43847000 25.7088 -9.1759 5.88895 -9.1759 -17.0572 5.93956 5.88895 5.93956 28.0387 GPRESSAVG: 43847000 26.363 -8.19153 4.38266 -9.76297 -16.5469 7.25556 4.73384 5.27765 28.5377 TIMING: 43847000 CPU: 47855.7, 0.00929714/step Wall: 47855.7, 0.00929714/step, 15.8904 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43847000 1923.0450 10520.4211 6896.1457 87.2304 -81181.5574 551.5500 0.0000 0.0000 24463.9272 -36739.2379 310.8908 -61203.1652 -36555.8910 311.0496 -199.2974 -149.2529 351819.3309 12.2301 12.7846 LDB: ============= START OF LOAD BALANCING ============== 47860.9 LDB: ============== END OF LOAD BALANCING =============== 47860.9 LDB: =============== DONE WITH MIGRATION ================ 47860.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47861.3 LDB: Largest compute 3083 load 0.043497 is 13.2% of average load 0.328740 LDB: Average compute 0.011162 is 3.4% of average load 0.328740 LDB: TIME 47861.3 LOAD: AVG 0.32874 MAX 0.353782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47861.3 LOAD: AVG 0.32874 MAX 0.353782 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47861.3 LOAD: AVG 0.32874 MAX 0.346306 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47861.3 LDB: =============== DONE WITH MIGRATION ================ 47861.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43847500 612.68 340.396 154.94 340.396 389.83 -188.494 154.94 -188.494 -702.706 GPRESSURE: 43847500 629.802 333.132 0.920666 366.176 356.112 16.2404 55.9746 -415.497 -651.19 PRESSAVG: 43847500 15.441 -3.48428 14.7126 -3.48428 -29.9496 14.8893 14.7126 14.8893 5.26197 GPRESSAVG: 43847500 16.0816 -3.58117 14.6426 -4.79158 -31.1469 16.0769 16.6727 14.1627 5.61129 TIMING: 43847500 CPU: 47860.3, 0.009274/step Wall: 47860.3, 0.009274/step, 15.8495 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43847500 1933.8587 10587.6751 6882.5174 94.9165 -81040.5265 412.8051 0.0000 0.0000 24435.1880 -36693.5657 310.5255 -61128.7537 -36514.9781 311.4003 99.9345 111.5747 350878.6556 -3.0822 -3.1513 PRESSURE: 43848000 -383.213 177.204 226.577 177.204 43.4428 247.456 226.577 247.456 436.769 GPRESSURE: 43848000 -256.869 86.3875 147.437 119.414 98.2627 239.157 183.746 134.068 311.211 PRESSAVG: 43848000 58.1609 -4.80774 35.9645 -4.80774 -23.9853 -13.9499 35.9645 -13.9499 -40.6421 GPRESSAVG: 43848000 58.2294 -5.14299 34.9941 -3.47945 -22.4758 -14.6672 35.5092 -11.6415 -41.3227 TIMING: 43848000 CPU: 47865, 0.00927406/step Wall: 47865, 0.00927406/step, 15.8483 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43848000 1921.6434 10509.4409 6855.7638 85.2765 -81485.0720 656.5250 0.0000 0.0000 24528.9595 -36927.4629 311.7172 -61456.4224 -36744.3074 312.2994 32.3330 50.8682 350144.4211 -2.1555 -1.8564 PRESSURE: 43848500 -308.05 10.3499 -204.106 10.3499 197.757 -103.739 -204.106 -103.739 -113.39 GPRESSURE: 43848500 -279.787 -76.9829 -185.096 70.2764 186.308 -69.4995 -144.181 -35.8594 -24.8591 PRESSAVG: 43848500 -13.8077 30.6791 18.0676 30.6791 37.1896 21.1082 18.0676 21.1082 -8.81629 GPRESSAVG: 43848500 -13.4222 29.8253 18.8492 28.2459 34.2184 19.912 17.9655 20.8658 -7.63065 TIMING: 43848500 CPU: 47869.6, 0.00927564/step Wall: 47869.6, 0.00927564/step, 15.8498 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43848500 1952.8087 10382.8421 6823.3484 86.6360 -81366.0186 579.3436 0.0000 0.0000 24450.3157 -37090.7242 310.7178 -61541.0399 -36913.4861 310.8045 -74.5610 -39.4461 351468.4668 4.8552 4.3885 LDB: ============= START OF LOAD BALANCING ============== 47875.8 LDB: ============== END OF LOAD BALANCING =============== 47875.8 LDB: =============== DONE WITH MIGRATION ================ 47875.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47876.2 LDB: Largest compute 3319 load 0.040893 is 12.4% of average load 0.329026 LDB: Average compute 0.011242 is 3.4% of average load 0.329026 LDB: TIME 47876.2 LOAD: AVG 0.329026 MAX 0.362233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47876.2 LOAD: AVG 0.329026 MAX 0.362233 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47876.2 LOAD: AVG 0.329026 MAX 0.346807 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47876.2 LDB: =============== DONE WITH MIGRATION ================ 47876.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43849000 203.318 342.499 153.074 342.499 -324.344 -304.357 153.074 -304.357 -436.077 GPRESSURE: 43849000 126.576 177.139 146.197 399.534 -200.915 -281.378 136.386 -310.811 -448.34 PRESSAVG: 43849000 22.5061 -5.46002 9.08478 -5.46002 -48.431 -20.4631 9.08478 -20.4631 -2.8884 GPRESSAVG: 43849000 23.4704 -8.05847 8.78268 -3.09376 -47.8408 -20.382 7.42896 -21.3385 -0.830014 TIMING: 43849000 CPU: 47874.3, 0.00937111/step Wall: 47874.3, 0.00937111/step, 16.0116 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43849000 1924.2013 10441.9846 6831.4652 80.5015 -81130.9864 397.1364 0.0000 0.0000 24423.4550 -37032.2424 310.3764 -61455.6974 -36859.7000 310.5609 -185.7012 -174.2263 350610.3402 -9.6044 -8.4002 PRESSURE: 43849500 0.0143931 -229.285 81.8364 -229.285 -105.862 119.898 81.8364 119.898 58.6495 GPRESSURE: 43849500 -68.1229 -184.339 50.5761 -149.123 2.95901 213.004 -62.2626 -3.19713 110.066 PRESSAVG: 43849500 -19.6046 1.81578 46.3734 1.81578 -54.1631 -4.64196 46.3734 -4.64196 -24.3861 GPRESSAVG: 43849500 -18.7019 2.4528 46.0678 2.28904 -55.096 -2.87048 45.4486 -2.97388 -24.6528 TIMING: 43849500 CPU: 47878.9, 0.00928376/step Wall: 47878.9, 0.00928376/step, 15.8611 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43849500 1921.0119 10528.7807 6860.3763 84.1603 -81362.5307 673.8907 0.0000 0.0000 24404.4667 -36889.8441 310.1351 -61294.3108 -36707.0085 311.3761 -15.7327 14.9674 351437.3825 -32.7180 -32.8169 PRESSURE: 43850000 51.5231 270.784 -1.62645 270.784 -127.633 -56.2274 -1.62645 -56.2274 -244.595 GPRESSURE: 43850000 108.511 42.962 29.914 71.1275 -111.068 -48.7688 -3.46013 9.43702 -297.3 PRESSAVG: 43850000 23.2016 -7.41125 7.94924 -7.41125 26.0923 17.3723 7.94924 17.3723 -21.8608 GPRESSAVG: 43850000 21.6856 -5.94538 7.16547 -9.80726 23.6823 15.1127 5.80589 18.1607 -22.1477 TIMING: 43850000 CPU: 47883.6, 0.00924824/step Wall: 47883.6, 0.00924824/step, 15.7991 hours remaining, 3901.785156 MB of memory 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 1900.8714 10500.0723 6885.5068 84.5234 -81485.7988 621.5672 0.0000 0.0000 24436.9432 -37056.3145 310.5479 -61493.2577 -36869.4920 310.2298 -106.9015 -99.9524 349581.8853 9.1444 7.7401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43850000 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: 43850500 884.76 166.57 389.989 166.57 150.883 172.033 389.989 172.033 -15.1376 GPRESSURE: 43850500 791.76 243.685 173.904 69.8092 315.119 116.179 376.42 -61.546 21.2826 PRESSAVG: 43850500 68.9798 18.1207 14.3084 18.1207 -27.2701 -42.4184 14.3084 -42.4184 20.1061 GPRESSAVG: 43850500 69.0822 17.5881 15.2057 18.4346 -27.4926 -45.304 16.892 -45.6252 22.1926 TIMING: 43850500 CPU: 47888.3, 0.00953936/step Wall: 47888.3, 0.00953936/step, 16.2951 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43850500 1902.5730 10478.0152 6835.9018 80.2256 -81582.3436 747.4752 0.0000 0.0000 24308.6574 -37229.4954 308.9176 -61538.1528 -37053.0690 310.6450 340.1682 376.0539 349010.0431 20.6053 21.2607 LDB: ============= START OF LOAD BALANCING ============== 47890.8 LDB: ============== END OF LOAD BALANCING =============== 47890.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47890.8 LDB: ============= START OF LOAD BALANCING ============== 47891.2 LDB: Largest compute 454 load 0.041209 is 12.5% of average load 0.329919 LDB: Average compute 0.011249 is 3.4% of average load 0.329919 LDB: TIME 47891.2 LOAD: AVG 0.329919 MAX 0.353901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47891.2 LOAD: AVG 0.329919 MAX 0.353901 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47891.2 LOAD: AVG 0.329919 MAX 0.347325 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47891.2 LDB: =============== DONE WITH MIGRATION ================ 47891.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43851000 -88.4055 524.884 38.9151 524.884 512.35 37.3718 38.9151 37.3718 662.803 GPRESSURE: 43851000 -0.553099 348.814 -119.098 605.919 482.686 -33.5056 22.9423 -76.8813 639.884 PRESSAVG: 43851000 19.649 64.8882 20.6436 64.8882 9.60558 -25.8354 20.6436 -25.8354 32.8401 GPRESSAVG: 43851000 18.8324 64.1836 20.5662 64.3098 10.6897 -27.707 19.718 -24.8541 32.2576 TIMING: 43851000 CPU: 47893, 0.00929063/step Wall: 47893, 0.00929063/step, 15.8689 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43851000 1886.4368 10345.1520 6893.0829 98.0657 -81538.4642 700.8266 0.0000 0.0000 24572.0456 -37042.8546 312.2648 -61614.9002 -36867.4789 310.4162 362.2491 374.0058 348464.1124 20.6982 20.5932 PRESSURE: 43851500 277.327 302.746 -166.887 302.746 476.695 40.638 -166.887 40.638 -177.111 GPRESSURE: 43851500 518.169 187.805 -128.725 342.829 396.739 5.73325 -81.5358 -29.5724 -206.71 PRESSAVG: 43851500 28.5117 37.0866 9.65486 37.0866 -8.30045 -31.2199 9.65486 -31.2199 3.80584 GPRESSAVG: 43851500 28.1282 38.1306 8.81468 36.9687 -6.39723 -31.9251 8.12822 -28.0528 2.08707 TIMING: 43851500 CPU: 47897.7, 0.00939132/step Wall: 47897.7, 0.00939132/step, 16.0396 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43851500 1907.7869 10560.2374 6879.7116 97.7351 -81471.3100 662.3397 0.0000 0.0000 24637.7527 -36725.7466 313.0998 -61363.4993 -36543.9722 311.3921 192.3036 236.0660 349869.6808 8.0057 7.9393 PRESSURE: 43852000 426.935 129.368 18.4899 129.368 -625.765 -0.570688 18.4899 -0.570689 -873.74 GPRESSURE: 43852000 351.481 124.136 52.163 89.1312 -475.218 8.14271 65.5387 7.20855 -886.95 PRESSAVG: 43852000 -10.4357 21.2465 -31.7289 21.2465 9.12056 -42.2072 -31.7289 -42.2072 6.20739 GPRESSAVG: 43852000 -10.7161 22.7882 -32.0341 21.5174 8.35034 -41.9752 -32.7556 -40.868 5.41332 TIMING: 43852000 CPU: 47902.3, 0.0093287/step Wall: 47902.3, 0.0093287/step, 15.9313 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43852000 1911.9013 10503.0869 6874.3447 88.3743 -80986.7208 335.1690 0.0000 0.0000 24413.7882 -36860.0563 310.2536 -61273.8446 -36682.1592 311.4303 -357.5235 -336.8954 350284.8120 1.6308 1.0159 LDB: ============= START OF LOAD BALANCING ============== 47905.7 LDB: ============== END OF LOAD BALANCING =============== 47905.7 LDB: =============== DONE WITH MIGRATION ================ 47905.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47906.1 LDB: Largest compute 666 load 0.042029 is 12.8% of average load 0.329121 LDB: Average compute 0.011229 is 3.4% of average load 0.329121 LDB: TIME 47906.1 LOAD: AVG 0.329121 MAX 0.35831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47906.1 LOAD: AVG 0.329121 MAX 0.35831 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47906.1 LOAD: AVG 0.329121 MAX 0.346986 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47906.1 LDB: =============== DONE WITH MIGRATION ================ 47906.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43852500 229.477 73.7457 -162.533 73.7457 -225.463 27.9389 -162.533 27.9389 589.598 GPRESSURE: 43852500 210.361 -109.242 -137.978 70.0595 -180.015 -36.5737 -194.771 326.69 601.641 PRESSAVG: 43852500 -18.3364 -8.46287 -24.8082 -8.46287 -0.00219844 23.5694 -24.8082 23.5694 29.5834 GPRESSAVG: 43852500 -19.8189 -7.9651 -25.9095 -7.22519 -0.886905 22.8791 -27.5931 23.4045 28.3807 TIMING: 43852500 CPU: 47907, 0.00931929/step Wall: 47907, 0.00931929/step, 15.914 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43852500 1890.1819 10442.1474 6781.0919 85.1272 -81618.6986 735.4966 0.0000 0.0000 24315.3486 -37369.3050 309.0026 -61684.6536 -37188.6403 310.2714 197.8707 210.6624 349769.1501 3.7483 2.5583 PRESSURE: 43853000 -310.051 -145.907 -101.774 -145.907 162.524 -119.349 -101.774 -119.349 -309.549 GPRESSURE: 43853000 -172.298 -126.565 3.18336 -140.648 145.857 -196.467 -186.349 -142.967 -339.231 PRESSAVG: 43853000 -10.3788 79.1978 3.91501 79.1978 -6.25618 -68.2472 3.91501 -68.2472 -6.99312 GPRESSAVG: 43853000 -10.7897 77.1311 4.30049 79.1512 -5.90039 -69.0354 5.27915 -67.7859 -7.79119 TIMING: 43853000 CPU: 47911.7, 0.0093292/step Wall: 47911.7, 0.0093292/step, 15.9296 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43853000 1938.8210 10418.2616 6916.6472 94.5326 -81353.1282 576.2557 0.0000 0.0000 24327.8548 -37080.7552 309.1615 -61408.6100 -36908.2144 309.9519 -152.3587 -121.8908 349180.8818 -7.8760 -8.1604 PRESSURE: 43853500 -214.62 -333.18 -152.415 -333.18 66.9924 482.803 -152.415 482.803 551.712 GPRESSURE: 43853500 -40.6707 -275.663 -55.613 -404.69 6.86351 325.273 -229.031 542.08 513.598 PRESSAVG: 43853500 -51.7324 28.3715 -4.88327 28.3715 -7.27005 5.72248 -4.88327 5.72248 4.79705 GPRESSAVG: 43853500 -50.0726 29.0853 -4.99858 28.5313 -7.24285 7.52076 -4.87913 5.00221 6.30482 TIMING: 43853500 CPU: 47916.3, 0.00928944/step Wall: 47916.3, 0.00928944/step, 15.8604 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43853500 1953.4477 10439.7175 6888.5566 87.1182 -81540.4334 544.4637 0.0000 0.0000 24607.7712 -37019.3585 312.7188 -61627.1297 -36839.9775 310.2596 134.6947 159.9303 348405.9015 -18.0685 -17.0035 LDB: ============= START OF LOAD BALANCING ============== 47920.6 LDB: ============== END OF LOAD BALANCING =============== 47920.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47920.7 LDB: ============= START OF LOAD BALANCING ============== 47921 LDB: Largest compute 666 load 0.040213 is 12.1% of average load 0.331141 LDB: Average compute 0.011289 is 3.4% of average load 0.331141 LDB: TIME 47921 LOAD: AVG 0.331141 MAX 0.362829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47921 LOAD: AVG 0.331141 MAX 0.362829 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47921 LOAD: AVG 0.331141 MAX 0.349032 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47921 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47921 PRESSURE: 43854000 411.709 -224.618 149.653 -224.618 246.972 42.7472 149.653 42.7472 706.05 GPRESSURE: 43854000 354.844 -203.501 152.748 -144.955 351.607 117.728 62.1585 60.8959 705.226 PRESSAVG: 43854000 -13.8785 101.44 -23.268 101.44 -18.1376 -31.5117 -23.268 -31.5117 -17.2727 GPRESSAVG: 43854000 -15.8005 100.831 -24.6249 101.633 -17.4672 -32.3497 -21.9276 -30.8474 -17.8624 TIMING: 43854000 CPU: 47921, 0.0093609/step Wall: 47921, 0.0093609/step, 15.9811 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43854000 1972.2633 10366.1960 6878.9423 82.2978 -81463.6321 590.8461 0.0000 0.0000 24597.1621 -36975.9245 312.5839 -61573.0866 -36791.0238 309.9134 454.9102 470.5590 348703.6744 -16.4296 -17.0433 PRESSURE: 43854500 -205.517 125.843 29.6382 125.843 -94.0661 -71.3447 29.6382 -71.3447 -215.596 GPRESSURE: 43854500 -137.168 78.6648 123.769 62.7397 -129.738 39.8035 -105.082 64.6324 -234.433 PRESSAVG: 43854500 67.185 -6.28477 67.1564 -6.28477 -35.4553 51.2549 67.1564 51.2549 11.3651 GPRESSAVG: 43854500 67.1047 -7.61478 67.2052 -6.83638 -35.5844 50.4955 67.1137 49.4792 11.5133 TIMING: 43854500 CPU: 47925.7, 0.00934458/step Wall: 47925.7, 0.00934458/step, 15.952 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43854500 1910.9969 10390.6065 6839.7131 79.7531 -81378.0454 537.6341 0.0000 0.0000 24462.7332 -37156.6085 310.8756 -61619.3417 -36981.2758 310.4525 -171.7263 -167.1131 348963.7981 14.3649 14.3445 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 -294.734 353.531 -69.5437 353.531 316.508 476.679 -69.5437 476.679 -136.211 GPRESSURE: 43855000 -288.191 405.975 7.52565 271.557 238.718 387.855 -154.453 620.02 16.0969 PRESSAVG: 43855000 32.9057 44.0991 71.0955 44.0991 -48.0924 55.2062 71.0955 55.2062 -31.4705 GPRESSAVG: 43855000 34.4163 46.0069 71.4233 45.4668 -50.1487 56.481 71.4728 55.6339 -30.6674 TIMING: 43855000 CPU: 47930.3, 0.00932002/step Wall: 47930.3, 0.00932002/step, 15.9088 hours remaining, 3901.785156 MB of memory 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 1962.4496 10530.5565 6878.2492 96.8942 -81431.3334 576.0735 0.0000 0.0000 24303.1101 -37084.0003 308.8471 -61387.1104 -36908.9819 309.8780 -38.1458 -11.1254 349644.0036 -15.5524 -15.4666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43855000 LDB: ============= START OF LOAD BALANCING ============== 47935.6 LDB: ============== END OF LOAD BALANCING =============== 47935.6 LDB: =============== DONE WITH MIGRATION ================ 47935.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47936 LDB: Largest compute 3083 load 0.043323 is 13.2% of average load 0.329219 LDB: Average compute 0.011252 is 3.4% of average load 0.329219 LDB: TIME 47936 LOAD: AVG 0.329219 MAX 0.363332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47936 LOAD: AVG 0.329219 MAX 0.363332 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47936 LOAD: AVG 0.329219 MAX 0.346879 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47936 LDB: =============== DONE WITH MIGRATION ================ 47936 Info: useSync: 1 useProxySync: 0 PRESSURE: 43855500 106.942 189.455 34.7902 189.455 84.013 14.0791 34.7902 14.0791 254.362 GPRESSURE: 43855500 234.019 22.5169 96.9219 266.991 58.9919 -41.4127 -70.1777 29.6633 233.692 PRESSAVG: 43855500 41.0292 -10.9129 5.57278 -10.9129 2.4645 48.2957 5.57278 48.2957 25.0118 GPRESSAVG: 43855500 40.9028 -13.4834 9.16876 -10.0766 3.42902 47.3087 5.52888 47.8349 25.9292 TIMING: 43855500 CPU: 47935, 0.00940885/step Wall: 47935, 0.00940885/step, 16.0591 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43855500 1879.1126 10529.3265 6885.0372 98.4364 -81707.2941 598.5689 0.0000 0.0000 24687.9275 -37028.8848 313.7374 -61716.8123 -36850.4494 311.1760 148.4389 175.5675 348613.8722 22.8352 23.4203 PRESSURE: 43856000 -9.77091 -206.078 -154.577 -206.078 -288.704 -306.769 -154.577 -306.769 122.63 GPRESSURE: 43856000 44.33 -380.42 -65.1133 -73.6062 -323.586 -259.572 -182.986 -466.567 138.156 PRESSAVG: 43856000 10.9212 -23.9654 -0.4927 -23.9654 -18.3719 71.2266 -0.4927 71.2266 2.7082 GPRESSAVG: 43856000 12.2188 -19.8843 -0.515071 -26.1797 -17.7111 71.985 1.05081 71.8985 3.85033 TIMING: 43856000 CPU: 47939.7, 0.00935117/step Wall: 47939.7, 0.00935117/step, 15.9593 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43856000 1919.2227 10513.4264 6872.9853 99.7871 -81439.4105 484.3625 0.0000 0.0000 24355.9756 -37193.6509 309.5189 -61549.6265 -37008.6372 310.1350 -58.6150 -47.0333 349704.6132 -1.5808 -0.5473 PRESSURE: 43856500 388.218 26.2127 -20.2017 26.2127 152.65 44.8307 -20.2017 44.8307 724.595 GPRESSURE: 43856500 417.659 84.7416 -155.181 42.7078 213.304 11.7294 204.726 176.882 757.534 PRESSAVG: 43856500 -31.6521 20.5286 36.466 20.5286 4.83206 85.7809 36.466 85.7809 -16.371 GPRESSAVG: 43856500 -32.7266 20.541 35.9011 19.993 6.21486 84.8395 38.7747 84.845 -16.3442 TIMING: 43856500 CPU: 47944.4, 0.00935634/step Wall: 47944.4, 0.00935634/step, 15.9669 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43856500 1897.3056 10456.1847 6846.8400 100.0538 -81769.2682 865.3695 0.0000 0.0000 24290.0246 -37313.4899 308.6808 -61603.5145 -37130.6623 309.9553 421.8209 462.8324 347993.8810 -14.3970 -14.2853 LDB: ============= START OF LOAD BALANCING ============== 47950.6 LDB: ============== END OF LOAD BALANCING =============== 47950.6 LDB: =============== DONE WITH MIGRATION ================ 47950.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47951 LDB: Largest compute 3083 load 0.041114 is 12.4% of average load 0.330441 LDB: Average compute 0.011262 is 3.4% of average load 0.330441 LDB: TIME 47951 LOAD: AVG 0.330441 MAX 0.356758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47951 LOAD: AVG 0.330441 MAX 0.356758 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47951 LOAD: AVG 0.330441 MAX 0.347816 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47951 LDB: =============== DONE WITH MIGRATION ================ 47951 Info: useSync: 1 useProxySync: 0 PRESSURE: 43857000 396.443 -6.01986 225.749 -6.01986 622.754 -15.2868 225.749 -15.2868 63.3582 GPRESSURE: 43857000 428.517 -30.6259 151.431 -38.3961 608.421 35.6713 213.714 -4.85968 134.894 PRESSAVG: 43857000 22.6825 -31.4968 12.0247 -31.4968 -1.22084 4.39242 12.0247 4.39242 -37.13 GPRESSAVG: 43857000 20.246 -29.417 11.1302 -32.7913 0.741503 4.67712 9.89868 4.81833 -37.1269 TIMING: 43857000 CPU: 47949.1, 0.00939054/step Wall: 47949.1, 0.00939055/step, 16.0239 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43857000 1860.0857 10235.0828 6853.3218 94.8305 -81190.5097 475.8662 0.0000 0.0000 24380.8475 -37290.4752 309.8350 -61671.3227 -37112.3946 308.4453 360.8520 390.6109 349652.6765 -5.2228 -5.3798 PRESSURE: 43857500 408.343 -41.1258 279.414 -41.1258 332.552 109.55 279.414 109.55 -303.956 GPRESSURE: 43857500 334.422 28.9834 200.95 18.7024 335.027 265.661 314.324 207.363 -198.073 PRESSAVG: 43857500 -5.42508 -15.1297 44.4563 -15.1297 30.5881 76.1896 44.4563 76.1896 -16.5204 GPRESSAVG: 43857500 -4.4994 -15.9302 42.3333 -14.3102 30.8366 77.4402 45.2574 73.7177 -16.5077 TIMING: 43857500 CPU: 47953.7, 0.00931975/step Wall: 47953.7, 0.00931975/step, 15.9018 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43857500 1931.3721 10394.3962 6871.8009 100.3063 -81506.6514 706.1066 0.0000 0.0000 24284.7257 -37217.9438 308.6135 -61502.6694 -37044.3316 309.6020 145.6463 157.1253 349858.7368 2.8809 3.2765 PRESSURE: 43858000 -183.036 -355.291 688.498 -355.291 147.777 212.018 688.498 212.018 317.555 GPRESSURE: 43858000 -106.584 -258.436 554.738 -355.46 297.432 336.612 702.843 145.945 154.774 PRESSAVG: 43858000 -20.5634 9.03279 31.1983 9.03279 -11.1211 -12.8117 31.1983 -12.8117 -19.7419 GPRESSAVG: 43858000 -20.519 8.45664 30.8588 8.29612 -8.89774 -12.9653 32.453 -10.2944 -20.7189 TIMING: 43858000 CPU: 47958.4, 0.00924801/step Wall: 47958.4, 0.00924801/step, 15.7781 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43858000 1901.0606 10391.5517 6868.4008 81.5836 -81577.1693 662.6634 0.0000 0.0000 24605.4614 -37066.4479 312.6894 -61671.9094 -36885.6517 309.8492 94.0984 115.2073 350808.6060 -17.1421 -16.7119 PRESSURE: 43858500 -505.351 83.3008 29.6047 83.3008 -510.277 -91.9281 29.6047 -91.9281 -146.857 GPRESSURE: 43858500 -519.892 92.4128 -217.396 142.29 -450.615 -133.971 -59.1741 79.9176 -170.225 PRESSAVG: 43858500 -0.863212 33.2431 -55.0394 33.2431 -7.41307 9.44798 -55.0394 9.44798 12.8746 GPRESSAVG: 43858500 -1.4878 33.8235 -56.42 33.6935 -8.12216 9.36388 -53.5694 8.52879 12.6244 TIMING: 43858500 CPU: 47963, 0.0093168/step Wall: 47963, 0.0093168/step, 15.8942 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43858500 1904.5266 10422.4968 6915.8142 80.9067 -81227.4789 588.9043 0.0000 0.0000 24514.1574 -36800.6729 311.5291 -61314.8303 -36613.2893 311.1653 -387.4951 -380.2441 350869.3905 1.5328 1.0048 LDB: ============= START OF LOAD BALANCING ============== 47965.5 LDB: ============== END OF LOAD BALANCING =============== 47965.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47965.5 LDB: ============= START OF LOAD BALANCING ============== 47965.9 LDB: Largest compute 304 load 0.040574 is 12.3% of average load 0.330096 LDB: Average compute 0.011233 is 3.4% of average load 0.330096 LDB: TIME 47965.9 LOAD: AVG 0.330096 MAX 0.358415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47965.9 LOAD: AVG 0.330096 MAX 0.358415 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47965.9 LOAD: AVG 0.330096 MAX 0.34797 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47965.9 LDB: =============== DONE WITH MIGRATION ================ 47965.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43859000 -15.3203 87.101 267.238 87.101 -282.549 145.115 267.238 145.115 -200.573 GPRESSURE: 43859000 -76.2203 54.1126 204.559 -48.7546 -262.361 116.637 193.415 78.4544 -152.573 PRESSAVG: 43859000 5.89273 -12.8084 1.4859 -12.8084 -2.9775 -11.9048 1.4859 -11.9048 1.49421 GPRESSAVG: 43859000 3.6377 -13.202 1.28538 -12.2893 -3.12606 -11.7318 2.23625 -10.9539 1.55687 TIMING: 43859000 CPU: 47967.7, 0.0093263/step Wall: 47967.7, 0.0093263/step, 15.9091 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43859000 1919.0955 10371.1535 6861.1909 88.7611 -81484.8417 469.7562 0.0000 0.0000 24405.7717 -37369.1129 310.1517 -61774.8846 -37187.5411 309.1197 -166.1472 -163.7178 350109.5587 1.4698 0.6895 PRESSURE: 43859500 21.3885 65.792 256.599 65.792 156.31 112.109 256.599 112.109 154.026 GPRESSURE: 43859500 -51.1533 81.966 146.348 106.508 174.122 87.8422 281.878 156.446 249.042 PRESSAVG: 43859500 -42.7338 54.7455 -14.8311 54.7455 97.0551 13.672 -14.8311 13.672 -17.3086 GPRESSAVG: 43859500 -42.5616 57.1335 -14.822 55.5413 97.962 12.9122 -17.9165 14.7047 -16.9191 TIMING: 43859500 CPU: 47972.3, 0.00925718/step Wall: 47972.3, 0.00925718/step, 15.7899 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43859500 1938.8964 10305.8208 6888.7474 101.7316 -81240.5248 482.2255 0.0000 0.0000 24351.3723 -37171.7307 309.4604 -61523.1030 -36987.8158 309.1963 110.5750 124.0036 350574.7167 12.3376 12.8271 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 89.718 230.757 271.398 230.757 -277.142 -105.741 271.398 -105.741 -237.129 GPRESSURE: 43860000 104.872 194.545 188.074 33.9077 -184.216 -111.249 118.048 -14.5379 -293.359 PRESSAVG: 43860000 53.4616 20.9518 -28.3867 20.9518 -34.6474 7.48059 -28.3867 7.48059 7.77646 GPRESSAVG: 43860000 53.558 22.0868 -26.0247 18.8628 -33.7321 7.57805 -29.1407 6.4186 6.76538 TIMING: 43860000 CPU: 47977, 0.0092835/step Wall: 47977, 0.0092835/step, 15.8335 hours remaining, 3901.785156 MB of memory 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 1931.8808 10315.0314 6918.9621 79.9613 -81390.3563 817.4271 0.0000 0.0000 24164.0284 -37163.0651 307.0796 -61327.0935 -36980.2370 309.2561 -141.5174 -124.2343 351006.3667 8.8635 8.8638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43860000 LDB: ============= START OF LOAD BALANCING ============== 47980.3 LDB: ============== END OF LOAD BALANCING =============== 47980.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47980.4 LDB: ============= START OF LOAD BALANCING ============== 47980.7 LDB: Largest compute 3084 load 0.041216 is 12.6% of average load 0.328236 LDB: Average compute 0.011198 is 3.4% of average load 0.328236 LDB: TIME 47980.7 LOAD: AVG 0.328236 MAX 0.351065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47980.7 LOAD: AVG 0.328236 MAX 0.351065 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47980.7 LOAD: AVG 0.328236 MAX 0.345774 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47980.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47980.7 PRESSURE: 43860500 -163.985 273.955 421.423 273.955 -270.847 -140.898 421.423 -140.898 -90.0575 GPRESSURE: 43860500 -148.669 202.065 246.89 238.887 -236.116 -85.4256 200.866 -73.9549 -34.1288 PRESSAVG: 43860500 40.0342 -6.73871 -54.5168 -6.73871 -67.8397 24.8767 -54.5168 24.8767 9.95913 GPRESSAVG: 43860500 40.2775 -6.03932 -55.4935 -5.00675 -68.3568 25.7767 -51.7031 25.4157 10.1457 TIMING: 43860500 CPU: 47981.6, 0.00927249/step Wall: 47981.6, 0.00927249/step, 15.8135 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43860500 1970.3987 10463.4502 6859.4545 88.6094 -81150.1621 562.6375 0.0000 0.0000 24373.7315 -36831.8803 309.7446 -61205.6118 -36657.5530 309.5696 -174.9632 -139.6378 352826.6650 -5.9488 -5.9778 PRESSURE: 43861000 -289.201 239.302 -27.0911 239.302 -557.774 -39.2839 -27.0911 -39.2839 -477.253 GPRESSURE: 43861000 -252.29 110.909 21.597 356.042 -606.311 -28.1479 -108.529 -108.533 -373.237 PRESSAVG: 43861000 34.7638 29.8293 -40.665 29.8293 17.0595 -5.72172 -40.665 -5.72172 32.2388 GPRESSAVG: 43861000 34.7646 27.9593 -42.9462 27.9896 18.2579 -5.9775 -40.2979 -7.53298 31.6055 TIMING: 43861000 CPU: 47986.2, 0.00919447/step Wall: 47986.2, 0.00919447/step, 15.6791 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43861000 1919.5497 10518.2320 6860.4056 76.3640 -81247.5139 638.5424 0.0000 0.0000 24401.1591 -36833.2612 310.0931 -61234.4202 -36656.5436 311.0319 -441.4093 -410.6127 351569.1041 28.0207 28.2093 PRESSURE: 43861500 366.843 -89.5785 -42.4892 -89.5785 87.6394 192.02 -42.4892 192.02 386.52 GPRESSURE: 43861500 410.127 -161.356 9.85163 -295.512 64.5487 365.517 27.8398 12.4454 396.605 PRESSAVG: 43861500 78.5898 -5.3739 -20.0844 -5.3739 -112.061 49.6354 -20.0844 49.6354 -1.4361 GPRESSAVG: 43861500 78.149 -3.32478 -20.9201 -7.5489 -113.218 49.4389 -19.3234 49.1625 -2.27652 TIMING: 43861500 CPU: 47990.8, 0.00922895/step Wall: 47990.8, 0.00922895/step, 15.7366 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43861500 1935.0860 10311.8451 6886.5513 84.6498 -81240.8194 791.3123 0.0000 0.0000 24363.7500 -36867.6249 309.6177 -61231.3749 -36686.8752 311.0567 280.3342 290.4271 350825.5490 -11.6359 -12.4485 LDB: ============= START OF LOAD BALANCING ============== 47995.1 LDB: ============== END OF LOAD BALANCING =============== 47995.1 LDB: =============== DONE WITH MIGRATION ================ 47995.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47995.5 LDB: Largest compute 3084 load 0.043572 is 13.2% of average load 0.329819 LDB: Average compute 0.011227 is 3.4% of average load 0.329819 LDB: TIME 47995.5 LOAD: AVG 0.329819 MAX 0.355494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 47995.5 LOAD: AVG 0.329819 MAX 0.355494 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 47995.5 LOAD: AVG 0.329819 MAX 0.347581 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 47995.5 LDB: =============== DONE WITH MIGRATION ================ 47995.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43862000 195.037 -164.256 238.514 -164.256 2.76809 308.747 238.514 308.747 229.562 GPRESSURE: 43862000 210.148 -98.6821 125.104 -137.69 61.8981 301.214 285.567 261.484 236.149 PRESSAVG: 43862000 43.7902 16.6779 -2.61066 16.6779 -53.2133 25.1053 -2.61066 25.1053 -35.5788 GPRESSAVG: 43862000 43.0369 17.8949 -3.76558 18.6295 -50.9799 23.5403 -3.16251 24.3322 -35.8047 TIMING: 43862000 CPU: 47995.4, 0.00927495/step Wall: 47995.4, 0.00927495/step, 15.8138 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43862000 1873.8800 10370.6102 6867.3228 77.2531 -81356.8145 672.9586 0.0000 0.0000 24269.5471 -37225.2426 308.4206 -61494.7897 -37047.8797 309.6101 142.4556 169.3983 351574.0437 -15.0006 -14.5826 PRESSURE: 43862500 -453.775 235.634 575.966 235.634 -203.116 -299.568 575.966 -299.568 1.9838 GPRESSURE: 43862500 -362.033 308.867 548.932 99.7023 -209.986 -50.7525 313.608 -220.135 -67.1455 PRESSAVG: 43862500 -45.5662 7.18844 -1.23817 7.18844 6.45628 27.0686 -1.23817 27.0686 6.33551 GPRESSAVG: 43862500 -44.6712 7.66605 -0.612127 8.39705 5.30271 28.0233 -2.73834 29.3939 7.64151 TIMING: 43862500 CPU: 48000.1, 0.00925501/step Wall: 48000.1, 0.00925501/step, 15.7785 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43862500 1903.0664 10416.0925 6874.5447 87.2269 -81295.4420 502.0960 0.0000 0.0000 24138.7835 -37373.6320 306.7588 -61512.4156 -37202.4026 307.7656 -218.3025 -213.0548 350743.1965 -10.9248 -10.5757 PRESSURE: 43863000 -782.754 63.6401 32.2695 63.6401 -692.582 99.6727 32.2695 99.6727 -324.27 GPRESSURE: 43863000 -646.672 -19.1018 -38.7506 118.057 -609.731 68.9405 -151.914 70.2923 -451.704 PRESSAVG: 43863000 -2.73563 59.4932 17.113 59.4932 12.608 38.2625 17.113 38.2625 -3.42663 GPRESSAVG: 43863000 -3.09169 59.2426 16.3393 58.2456 12.6259 38.0517 16.9631 39.2548 -2.22054 TIMING: 43863000 CPU: 48004.7, 0.00926735/step Wall: 48004.7, 0.00926735/step, 15.7983 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43863000 1947.8925 10420.6282 6873.8935 90.6581 -81054.3042 392.4864 0.0000 0.0000 24306.6157 -37022.1297 308.8916 -61328.7455 -36842.8982 308.3272 -599.8686 -569.3692 351551.2722 2.1486 2.4379 LDB: ============= START OF LOAD BALANCING ============== 48009.9 LDB: ============== END OF LOAD BALANCING =============== 48009.9 LDB: =============== DONE WITH MIGRATION ================ 48009.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48010.3 LDB: Largest compute 3083 load 0.047911 is 14.6% of average load 0.327646 LDB: Average compute 0.011198 is 3.4% of average load 0.327646 LDB: TIME 48010.3 LOAD: AVG 0.327646 MAX 0.353766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48010.3 LOAD: AVG 0.327646 MAX 0.353766 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48010.3 LOAD: AVG 0.327646 MAX 0.345434 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48010.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48010.3 PRESSURE: 43863500 111.65 -101.412 326.065 -101.412 530.845 -190.318 326.065 -190.318 360.597 GPRESSURE: 43863500 195.416 28.5177 317.16 -47.5259 339.079 -293.265 231.213 -131.663 420.11 PRESSAVG: 43863500 26.7187 -12.7962 57.8857 -12.7962 -14.3303 32.9938 57.8857 32.9938 6.54763 GPRESSAVG: 43863500 28.7857 -11.6745 60.2015 -11.7428 -13 31.898 59.8282 30.8613 5.96623 TIMING: 43863500 CPU: 48009.3, 0.00925102/step Wall: 48009.3, 0.00925102/step, 15.7691 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43863500 1904.3406 10344.7861 6855.1369 97.3303 -81447.2603 684.0373 0.0000 0.0000 24415.3988 -37146.2304 310.2741 -61561.6291 -36976.1393 310.0542 334.3639 318.2019 351735.7758 6.3120 7.2506 PRESSURE: 43864000 464.834 171.697 26.2454 171.697 639.961 523.962 26.2454 523.962 225.827 GPRESSURE: 43864000 549.357 308.708 -33.1803 165.835 602.416 578.882 -22.0406 341.845 251.454 PRESSAVG: 43864000 -22.2772 28.9465 7.1105 28.9465 79.9031 23.062 7.1105 23.062 -3.34171 GPRESSAVG: 43864000 -22.037 29.1505 6.27295 28.9455 81.1907 21.0198 5.01769 22.9398 -2.42162 TIMING: 43864000 CPU: 48013.9, 0.00919737/step Wall: 48013.9, 0.00919737/step, 15.6764 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43864000 1864.6278 10418.4659 6968.1744 84.9084 -81077.3604 587.4046 0.0000 0.0000 24386.3331 -36767.4461 309.9047 -61153.7793 -36588.7822 309.7865 443.5407 467.7424 350742.2585 18.0947 18.9107 PRESSURE: 43864500 7.28047 4.56278 108.915 4.56278 -524.075 -20.5496 108.915 -20.5496 -175.012 GPRESSURE: 43864500 -50.3394 -101.168 231.238 115.141 -370.856 37.7638 -73.6573 -104.57 -172.572 PRESSAVG: 43864500 -14.6494 -3.27494 -49.9918 -3.27494 53.2651 74.0501 -49.9918 74.0501 0.734557 GPRESSAVG: 43864500 -14.966 -3.51729 -48.6966 -1.85347 53.2467 73.7487 -50.1431 75.071 0.975622 TIMING: 43864500 CPU: 48018.5, 0.00923534/step Wall: 48018.5, 0.00923535/step, 15.7399 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43864500 1910.7441 10470.1111 6976.3046 92.5093 -81291.7682 471.1560 0.0000 0.0000 24683.2906 -36687.6525 313.6785 -61370.9432 -36510.2683 311.5061 -230.6022 -197.9223 350137.5142 13.1168 13.0854 LDB: ============= START OF LOAD BALANCING ============== 48024.7 LDB: ============== END OF LOAD BALANCING =============== 48024.7 LDB: =============== DONE WITH MIGRATION ================ 48024.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48025.1 LDB: Largest compute 3083 load 0.043371 is 13.2% of average load 0.329107 LDB: Average compute 0.011235 is 3.4% of average load 0.329107 LDB: TIME 48025.1 LOAD: AVG 0.329107 MAX 0.35153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48025.1 LOAD: AVG 0.329107 MAX 0.35153 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48025.1 LOAD: AVG 0.329107 MAX 0.346704 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48025.1 LDB: =============== DONE WITH MIGRATION ================ 48025.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43865000 WRITING COORDINATES TO RESTART FILE AT STEP 43865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43865000 -495.605 -14.1399 -48.9681 -14.1399 -403.551 -130.172 -48.9681 -130.172 -671.241 GPRESSURE: 43865000 -419.065 -65.4602 95.5197 206.796 -505.302 -44.333 -230.244 -58.7385 -599.998 PRESSAVG: 43865000 -63.5002 1.01972 -46.638 1.01972 55.1261 38.6175 -46.638 38.6175 6.66294 GPRESSAVG: 43865000 -63.5699 -0.0466618 -47.5727 0.146404 55.0178 39.0169 -47.1219 38.3426 5.17423 TIMING: 43865000 CPU: 48023.2, 0.00926063/step Wall: 48023.2, 0.00926063/step, 15.7817 hours remaining, 3901.785156 MB of memory 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 1934.6523 10516.5294 6944.3714 82.9680 -81371.5459 497.7644 0.0000 0.0000 24509.9344 -36885.3259 311.4754 -61395.2603 -36704.2443 311.1365 -523.4658 -508.1218 350905.9234 -0.5704 -1.1259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43865000 PRESSURE: 43865500 -581.96 72.6104 180.171 72.6104 -397.057 163.675 180.171 163.675 -264.531 GPRESSURE: 43865500 -546.895 99.1514 252.46 144.706 -286.889 85.0662 -157.434 361.704 -347.795 PRESSAVG: 43865500 -51.569 45.4328 17.8896 45.4328 3.74134 40.0312 17.8896 40.0312 11.0407 GPRESSAVG: 43865500 -51.1945 46.2347 17.7899 45.1644 4.06474 40.0761 19.0478 40.1728 12.3998 TIMING: 43865500 CPU: 48027.8, 0.00922954/step Wall: 48027.8, 0.00922954/step, 15.7274 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43865500 1884.8814 10445.7412 6852.9102 87.4280 -81271.4463 452.6942 0.0000 0.0000 24182.8265 -37364.9648 307.3185 -61547.7914 -37191.9162 309.2379 -414.5162 -393.8596 350796.7829 -12.2623 -11.5767 PRESSURE: 43866000 142.186 -68.56 237.93 -68.56 -52.4858 -164.338 237.93 -164.338 234.545 GPRESSURE: 43866000 160.968 -182.531 358.072 -16.4279 94.244 -122.552 225.852 -0.264044 183.336 PRESSAVG: 43866000 -6.6892 23.2342 -39.304 23.2342 6.05079 -0.207829 -39.304 -0.207829 14.8163 GPRESSAVG: 43866000 -7.19584 24.6667 -39.0659 22.4798 5.32163 -0.615719 -39.1363 0.000799731 14.3022 TIMING: 43866000 CPU: 48032.4, 0.00926985/step Wall: 48032.4, 0.00926985/step, 15.7948 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43866000 1953.3892 10304.7000 6888.9261 96.8034 -81546.0361 698.0902 0.0000 0.0000 24221.4451 -37382.6823 307.8093 -61604.1273 -37212.9774 309.1080 108.0817 146.1827 349350.2502 4.7260 4.1427 PRESSURE: 43866500 734.707 35.0703 117.714 35.0703 -381.862 34.6609 117.714 34.6609 54.6893 GPRESSURE: 43866500 749.047 70.0587 209.956 48.0094 -376.152 165.992 34.5704 -279.717 130.75 PRESSAVG: 43866500 -5.73303 7.73571 -17.6285 7.73571 -45.2722 -40.103 -17.6285 -40.103 -12.2477 GPRESSAVG: 43866500 -6.89627 7.65346 -19.2927 7.755 -45.4394 -38.7564 -17.2011 -40.4094 -11.9552 TIMING: 43866500 CPU: 48037, 0.00921486/step Wall: 48037, 0.00921486/step, 15.6998 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43866500 1899.8912 10346.3424 6870.7434 88.5842 -81461.6815 694.4627 0.0000 0.0000 24199.5498 -37362.1079 307.5310 -61561.6578 -37192.7196 308.5431 135.8447 167.8816 351969.4826 -21.0843 -21.4303 LDB: ============= START OF LOAD BALANCING ============== 48039.5 LDB: ============== END OF LOAD BALANCING =============== 48039.5 LDB: =============== DONE WITH MIGRATION ================ 48039.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48039.9 LDB: Largest compute 3084 load 0.044147 is 13.4% of average load 0.328405 LDB: Average compute 0.011214 is 3.4% of average load 0.328405 LDB: TIME 48039.9 LOAD: AVG 0.328405 MAX 0.357635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48039.9 LOAD: AVG 0.328405 MAX 0.357635 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48039.9 LOAD: AVG 0.328405 MAX 0.346094 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48039.9 LDB: =============== DONE WITH MIGRATION ================ 48039.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43867000 -190.602 435.803 -93.8106 435.803 -580.271 15.4466 -93.8106 15.4466 214.773 GPRESSURE: 43867000 -151.916 384.406 -170.292 581.185 -511.285 178.682 -197.527 -8.36648 97.1699 PRESSAVG: 43867000 -27.6026 59.2962 -66.9268 59.2962 -14.7984 21.7898 -66.9268 21.7898 8.40137 GPRESSAVG: 43867000 -28.469 57.4527 -66.7373 61.1694 -12.5713 18.7777 -66.9997 23.4713 6.49838 TIMING: 43867000 CPU: 48041.7, 0.00931505/step Wall: 48041.7, 0.00931505/step, 15.8692 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43867000 1968.7373 10475.7202 6882.8291 86.3197 -81369.3911 679.9624 0.0000 0.0000 24218.6902 -37057.1322 307.7743 -61275.8224 -36890.1419 308.4874 -185.3667 -188.6769 352298.4830 -11.3332 -11.5140 PRESSURE: 43867500 -401.546 -95.2421 -123.654 -95.2421 11.5459 355.564 -123.654 355.564 -153.534 GPRESSURE: 43867500 -327.734 145.539 -154.796 -225.487 204.138 215.686 -264.174 304.199 -283.224 PRESSAVG: 43867500 -79.778 21.48 -2.89008 21.48 33.4402 15.0662 -2.89008 15.0662 13.3362 GPRESSAVG: 43867500 -79.6662 22.4873 -2.35615 18.5207 34.3597 16.2732 -2.545 12.5459 11.6456 TIMING: 43867500 CPU: 48046.3, 0.00927956/step Wall: 48046.3, 0.00927955/step, 15.8075 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43867500 1905.3100 10538.6398 6887.7411 91.5934 -81364.3601 522.8573 0.0000 0.0000 24604.8637 -36813.3548 312.6818 -61418.2186 -36630.2028 310.7723 -181.1780 -135.6065 353013.6423 -11.0005 -11.2203 PRESSURE: 43868000 -70.0151 -67.7411 70.8147 -67.7411 356.698 -140.638 70.8147 -140.638 -55.642 GPRESSURE: 43868000 -62.7009 34.7943 131.979 23.0135 369.031 -178.448 20.4913 -42.4465 30.3482 PRESSAVG: 43868000 19.5977 41.7011 30.4274 41.7011 -25.9792 14.2443 30.4274 14.2443 -8.54514 GPRESSAVG: 43868000 18.8379 41.0624 30.1245 43.7254 -28.0631 14.4928 30.9284 13.9219 -7.86358 TIMING: 43868000 CPU: 48051, 0.00936719/step Wall: 48051, 0.00936719/step, 15.9554 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43868000 1946.9529 10500.6756 6960.4320 93.0807 -81475.4340 727.2725 0.0000 0.0000 24511.0239 -36735.9963 311.4893 -61247.0203 -36561.6387 311.4880 77.0136 112.2262 351657.9871 -4.9755 -5.6963 LDB: ============= START OF LOAD BALANCING ============== 48054.4 LDB: ============== END OF LOAD BALANCING =============== 48054.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48054.4 LDB: ============= START OF LOAD BALANCING ============== 48054.8 LDB: Largest compute 216 load 0.041017 is 12.4% of average load 0.329694 LDB: Average compute 0.011221 is 3.4% of average load 0.329694 LDB: TIME 48054.8 LOAD: AVG 0.329694 MAX 0.362407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48054.8 LOAD: AVG 0.329694 MAX 0.362407 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48054.8 LOAD: AVG 0.329694 MAX 0.347045 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48054.8 LDB: =============== DONE WITH MIGRATION ================ 48054.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43868500 209.137 318.442 -136.441 318.442 129.21 -166.909 -136.441 -166.909 -777.753 GPRESSURE: 43868500 366.51 194.897 -194.542 225.933 2.40011 -188.065 -35.2566 -278.234 -750.846 PRESSAVG: 43868500 21.5153 3.23476 -8.17374 3.23476 44.9112 1.3835 -8.17374 1.3835 31.7288 GPRESSAVG: 43868500 20.8757 4.09396 -10.4679 3.15355 44.7541 0.579872 -6.17223 2.7898 31.4385 TIMING: 43868500 CPU: 48055.7, 0.00930359/step Wall: 48055.7, 0.00930359/step, 15.8458 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43868500 1895.3458 10404.6169 6894.5651 98.1778 -81399.6875 553.8289 0.0000 0.0000 24651.5537 -36901.5994 313.2752 -61553.1531 -36724.1430 311.6546 -146.4687 -127.3121 350355.4872 32.7185 32.3561 PRESSURE: 43869000 -294.398 -8.8823 -28.374 -8.8823 133.471 -92.3903 -28.374 -92.3903 124.992 GPRESSURE: 43869000 -283.316 58.3554 -93.4656 -175.796 76.3595 -122.518 -187.471 2.30414 191.271 PRESSAVG: 43869000 7.84161 -9.60485 24.1415 -9.60485 -19.1419 -33.1622 24.1415 -33.1622 9.54172 GPRESSAVG: 43869000 9.21812 -11.162 23.3094 -9.35682 -20.5704 -34.3913 22.9964 -32.2252 9.90166 TIMING: 43869000 CPU: 48060.3, 0.00925269/step Wall: 48060.3, 0.00925269/step, 15.7578 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43869000 1876.4438 10392.4962 6886.2380 91.9956 -81261.4274 705.4875 0.0000 0.0000 24366.7181 -36942.0482 309.6554 -61308.7663 -36770.2318 311.1380 -11.9784 -5.2288 350762.3816 -0.5862 -0.4836 PRESSURE: 43869500 -660.265 152.165 -84.1193 152.165 353.297 354.919 -84.1193 354.919 -184.897 GPRESSURE: 43869500 -501.102 126.992 -48.9776 144.533 308.87 266.16 -65.8966 189.068 -157.033 PRESSAVG: 43869500 34.4282 -24.3453 -46.5794 -24.3453 68.9086 35.6448 -46.5794 35.6448 6.63395 GPRESSAVG: 43869500 35.7376 -23.2725 -47.5377 -24.5306 67.1338 36.048 -44.3684 35.7618 7.17147 TIMING: 43869500 CPU: 48064.9, 0.00922346/step Wall: 48064.9, 0.00922346/step, 15.7068 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43869500 1896.9066 10288.1968 6913.7339 82.0290 -81472.5734 659.0889 0.0000 0.0000 24454.4333 -37178.1848 310.7701 -61632.6181 -36995.6826 310.8640 -163.9551 -116.4216 350230.4202 36.6569 36.6810 LDB: ============= START OF LOAD BALANCING ============== 48069.2 LDB: ============== END OF LOAD BALANCING =============== 48069.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48069.2 LDB: ============= START OF LOAD BALANCING ============== 48069.6 LDB: Largest compute 3083 load 0.043887 is 13.3% of average load 0.330481 LDB: Average compute 0.011241 is 3.4% of average load 0.330481 LDB: TIME 48069.6 LOAD: AVG 0.330481 MAX 0.35284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48069.6 LOAD: AVG 0.330481 MAX 0.35284 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48069.6 LOAD: AVG 0.330481 MAX 0.348245 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48069.6 LDB: =============== DONE WITH MIGRATION ================ 48069.6 Info: useSync: 1 useProxySync: 0 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 -538.904 -96.5925 -70.2555 -96.5925 -104.576 -26.7764 -70.2555 -26.7764 -120.255 GPRESSURE: 43870000 -605.844 3.50698 -40.8571 159.283 63.7513 -43.1582 -162.724 -23.1531 -123.442 PRESSAVG: 43870000 -28.7309 22.3419 47.4601 22.3419 61.6018 -41.9418 47.4601 -41.9418 -4.20177 GPRESSAVG: 43870000 -29.5584 23.0761 47.8433 22.3505 62.3815 -41.7015 47.6392 -41.9425 -4.68245 TIMING: 43870000 CPU: 48069.5, 0.00928919/step Wall: 48069.5, 0.00928919/step, 15.8174 hours remaining, 3901.785156 MB of memory 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 1932.7324 10327.6658 6868.0581 83.3903 -81486.6318 557.8343 0.0000 0.0000 24379.3913 -37337.5596 309.8165 -61716.9509 -37154.1996 309.5774 -254.5786 -221.8450 351664.7936 9.5564 9.3802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43870000 PRESSURE: 43870500 11.5476 7.48435 -190.885 7.48435 279.166 -383.765 -190.885 -383.765 -136.086 GPRESSURE: 43870500 97.5872 32.9907 -201.416 -38.5888 316.701 -263.228 -201.171 -433.372 -213.787 PRESSAVG: 43870500 -42.767 16.0485 -29.677 16.0485 18.1821 7.02825 -29.677 7.02825 -18.1903 GPRESSAVG: 43870500 -41.7702 15.9859 -29.3027 13.8342 17.3328 5.53016 -27.6263 5.82215 -17.9591 TIMING: 43870500 CPU: 48074.2, 0.00926861/step Wall: 48074.2, 0.00926861/step, 15.7811 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43870500 1844.0914 10393.0799 6859.0463 99.1534 -81837.8182 762.9158 0.0000 0.0000 24480.4429 -37399.0885 311.1007 -61879.5315 -37221.2758 309.1133 51.5425 66.8340 349981.7856 -14.2584 -14.1322 PRESSURE: 43871000 177.398 -116.029 -123.004 -116.028 -426.337 -123.782 -123.004 -123.782 -138.669 GPRESSURE: 43871000 63.6155 -257.195 -158.797 34.5499 -206.137 -290.68 31.4484 -29.749 -137.251 PRESSAVG: 43871000 -22.8187 -1.82728 57.6059 -1.82728 6.81162 -14.069 57.6059 -14.069 -19.426 GPRESSAVG: 43871000 -23.124 -0.786378 58.2588 -2.71674 7.5793 -15.5465 57.7121 -12.9204 -18.8241 TIMING: 43871000 CPU: 48078.8, 0.00929367/step Wall: 48078.8, 0.00929367/step, 15.8225 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43871000 1887.3077 10435.0121 6932.0916 84.8563 -81472.0415 581.6942 0.0000 0.0000 24209.6887 -37341.3910 307.6599 -61551.0796 -37168.3348 309.3809 -129.2029 -93.2574 350072.3015 -11.8110 -11.4563 LDB: ============= START OF LOAD BALANCING ============== 48084.1 LDB: ============== END OF LOAD BALANCING =============== 48084.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48084.1 LDB: ============= START OF LOAD BALANCING ============== 48084.5 LDB: Largest compute 1316 load 0.041254 is 12.5% of average load 0.329530 LDB: Average compute 0.011219 is 3.4% of average load 0.329530 LDB: TIME 48084.5 LOAD: AVG 0.32953 MAX 0.357157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48084.5 LOAD: AVG 0.32953 MAX 0.357157 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48084.5 LOAD: AVG 0.32953 MAX 0.347205 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48084.5 LDB: =============== DONE WITH MIGRATION ================ 48084.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43871500 204.46 -43.3885 49.3849 -43.3885 -15.7415 -111.129 49.3849 -111.129 -18.0936 GPRESSURE: 43871500 196.814 31.9869 -87.146 78.1395 124.488 -80.6502 148.023 -96.673 -56.1328 PRESSAVG: 43871500 62.5356 8.38297 10.7338 8.38297 -61.7186 -21.5109 10.7338 -21.5109 12.0508 GPRESSAVG: 43871500 62.3063 7.42168 11.5862 11.3837 -61.6957 -21.475 11.6496 -22.6492 11.6758 TIMING: 43871500 CPU: 48083.5, 0.0093454/step Wall: 48083.5, 0.0093454/step, 15.9093 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43871500 1901.6597 10467.2102 6895.4135 88.0657 -81475.1568 629.0118 0.0000 0.0000 24075.7760 -37418.0199 305.9581 -61493.7959 -37232.0129 308.2979 56.8748 88.3897 350532.8098 4.2892 4.0955 PRESSURE: 43872000 284.765 -103.199 57.207 -103.199 -430.61 -13.5833 57.207 -13.5833 684.151 GPRESSURE: 43872000 101.291 -91.5661 121.639 56.5107 -232.872 87.3105 -44.8936 -44.4233 726.137 PRESSAVG: 43872000 70.997 9.33669 11.7468 9.33669 -0.250365 -19.0419 11.7468 -19.0419 -4.56888 GPRESSAVG: 43872000 70.4921 9.33269 12.4986 10.8376 0.594947 -19.3767 11.8379 -19.6996 -4.38874 TIMING: 43872000 CPU: 48088.2, 0.00931227/step Wall: 48088.2, 0.00931227/step, 15.8516 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43872000 1883.5881 10352.4643 6907.1377 88.6480 -81399.3957 684.5875 0.0000 0.0000 24482.6192 -37000.3510 311.1283 -61482.9702 -36804.6294 310.0609 179.4355 198.1854 351720.7852 22.0593 22.2328 PRESSURE: 43872500 -276.814 97.313 242.146 97.313 23.8113 196.708 242.146 196.708 130.058 GPRESSURE: 43872500 -109.416 169.094 130.443 -57.208 -110.206 87.7961 131.944 181.729 187.416 PRESSAVG: 43872500 1.10094 -25.9288 -74.0754 -25.9288 -26.4125 41.8576 -74.0754 41.8576 -14.0922 GPRESSAVG: 43872500 2.87646 -25.8156 -74.802 -25.4566 -26.9521 42.8308 -74.7461 40.4187 -14.3037 TIMING: 43872500 CPU: 48092.8, 0.00923521/step Wall: 48092.8, 0.00923521/step, 15.7191 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43872500 1910.2683 10537.4092 6867.9445 96.9733 -81134.2164 562.1193 0.0000 0.0000 24366.3104 -36793.1914 309.6502 -61159.5019 -36610.9684 310.9059 -40.9817 -10.7352 351700.8877 -13.1346 -12.7931 LDB: ============= START OF LOAD BALANCING ============== 48099 LDB: ============== END OF LOAD BALANCING =============== 48099 LDB: =============== DONE WITH MIGRATION ================ 48099 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48099.3 LDB: Largest compute 166 load 0.042856 is 13.0% of average load 0.328909 LDB: Average compute 0.011199 is 3.4% of average load 0.328909 LDB: TIME 48099.3 LOAD: AVG 0.328909 MAX 0.35985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48099.3 LOAD: AVG 0.328909 MAX 0.35985 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48099.3 LOAD: AVG 0.328909 MAX 0.34638 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48099.3 LDB: =============== DONE WITH MIGRATION ================ 48099.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43873000 -310.27 118.017 127.396 118.017 54.8349 45.8391 127.396 45.8391 287.364 GPRESSURE: 43873000 -140.397 140.956 346.036 135.731 1.45821 103.387 103.704 -21.1393 235.597 PRESSAVG: 43873000 27.4902 -6.9264 -5.86557 -6.9264 -74.5149 -10.9698 -5.86557 -10.9698 19.8249 GPRESSAVG: 43873000 26.7557 -7.01432 -4.44236 -7.34946 -73.7466 -13.5771 -7.3595 -9.87418 20.7012 TIMING: 43873000 CPU: 48097.4, 0.00931479/step Wall: 48097.4, 0.00931479/step, 15.8533 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43873000 1966.7835 10499.8482 6845.9819 90.0862 -81183.2735 607.6252 0.0000 0.0000 24565.4157 -36607.5328 312.1805 -61172.9485 -36431.3530 311.9857 10.6429 32.2195 350949.5736 -9.0666 -8.7632 PRESSURE: 43873500 369.17 -146.925 175.618 -146.925 15.6593 131.903 175.618 131.903 477.783 GPRESSURE: 43873500 474.458 -162.813 257.244 -207.144 -17.6741 195.816 104.34 57.0403 478.61 PRESSAVG: 43873500 39.389 12.9281 5.6137 12.9281 -6.78626 -12.2151 5.6137 -12.2151 19.8836 GPRESSAVG: 43873500 38.1409 15.2589 7.72775 14.294 -6.80143 -12.5712 4.66481 -13.2633 21.8786 TIMING: 43873500 CPU: 48102.1, 0.00927779/step Wall: 48102.1, 0.00927779/step, 15.789 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43873500 1919.2309 10513.7927 6925.7908 83.7082 -81434.0824 684.7971 0.0000 0.0000 24398.9035 -36907.8592 310.0644 -61306.7627 -36725.2178 310.3553 287.5371 311.7977 350494.5218 17.4954 17.7394 PRESSURE: 43874000 384.402 21.0546 361.037 21.0546 189.238 -148.866 361.037 -148.866 -497.34 GPRESSURE: 43874000 328.373 92.1137 317.448 202.585 325.458 -54.9336 221.467 -81.3646 -457.604 PRESSAVG: 43874000 39.4915 27.2372 39.1415 27.2372 -30.3343 -35.5515 39.1415 -35.5515 -16.7549 GPRESSAVG: 43874000 39.4094 28.1226 36.8916 26.7045 -31.2933 -35.7644 38.575 -34.9006 -18.0318 TIMING: 43874000 CPU: 48106.8, 0.00938457/step Wall: 48106.8, 0.00938457/step, 15.9694 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43874000 1910.0668 10462.3464 6876.9050 84.6896 -81613.0208 773.0766 0.0000 0.0000 24415.0793 -37090.8571 310.2700 -61505.9364 -36920.1199 309.0953 25.4332 65.4089 349952.2875 -2.5326 -3.3053 PRESSURE: 43874500 -46.0235 327.365 40.5553 327.365 -124.957 -613.671 40.5553 -613.671 -67.3886 GPRESSURE: 43874500 -81.3879 383.081 34.9547 182.831 -100.047 -500.342 149.038 -264.672 -24.0738 PRESSAVG: 43874500 16.0442 -4.87261 40.2324 -4.87261 -5.66824 -32.3507 40.2324 -32.3507 -0.469967 GPRESSAVG: 43874500 16.2196 -5.68389 42.5906 -5.71689 -6.64613 -35.1065 40.3876 -31.4942 0.876758 TIMING: 43874500 CPU: 48111.4, 0.00929983/step Wall: 48111.4, 0.00929983/step, 15.8239 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43874500 1868.8260 10536.3565 6875.4439 96.9255 -81244.0416 670.9791 0.0000 0.0000 24378.5639 -36816.9467 309.8060 -61195.5106 -36645.3277 311.0404 -79.4564 -68.5030 350619.6162 3.3020 3.4834 LDB: ============= START OF LOAD BALANCING ============== 48113.9 LDB: ============== END OF LOAD BALANCING =============== 48113.9 LDB: =============== DONE WITH MIGRATION ================ 48113.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48114.2 LDB: Largest compute 1316 load 0.041026 is 12.4% of average load 0.329655 LDB: Average compute 0.011239 is 3.4% of average load 0.329655 LDB: TIME 48114.3 LOAD: AVG 0.329655 MAX 0.353909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48114.3 LOAD: AVG 0.329655 MAX 0.353909 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48114.3 LOAD: AVG 0.329655 MAX 0.346718 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48114.3 LDB: =============== DONE WITH MIGRATION ================ 48114.3 Info: useSync: 1 useProxySync: 0 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 -253.607 -40.2259 -232.633 -40.2259 -163.414 -126.192 -232.633 -126.192 -323.156 GPRESSURE: 43875000 -341.66 89.7515 -173.639 -178.52 -104.112 -153.234 -169.13 -76.7106 -208.349 PRESSAVG: 43875000 -31.793 23.9473 2.25674 23.9473 -0.779771 -39.8048 2.25674 -39.8048 -6.22863 GPRESSAVG: 43875000 -31.4216 23.1725 1.646 23.8561 1.06323 -37.599 -0.441986 -39.1904 -5.2912 TIMING: 43875000 CPU: 48116.1, 0.00934306/step Wall: 48116.1, 0.00934306/step, 15.8962 hours remaining, 3901.785156 MB of memory 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 1907.6225 10396.1096 6915.5266 94.2481 -81211.4732 623.1622 0.0000 0.0000 24552.4299 -36722.3743 312.0155 -61274.8042 -36534.7144 311.6379 -246.7256 -218.0403 351885.4695 -12.9338 -11.8832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43875000 PRESSURE: 43875500 -322.665 75.2828 132.857 75.2828 -210.058 -94.897 132.857 -94.897 362.712 GPRESSURE: 43875500 -419.49 182.248 85.2858 10.178 -16.0227 -264.953 275.088 -86.9127 291.108 PRESSAVG: 43875500 -91.5314 12.2988 -6.33815 12.2988 35.3254 30.1348 -6.33815 30.1348 6.12104 GPRESSAVG: 43875500 -92.1028 13.957 -5.10222 11.8297 34.388 28.8095 -7.78936 30.976 5.2298 TIMING: 43875500 CPU: 48120.7, 0.00928091/step Wall: 48120.7, 0.00928091/step, 15.7891 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43875500 1914.5965 10598.9044 6905.4174 89.5885 -81316.0726 684.8411 0.0000 0.0000 24466.6848 -36656.0398 310.9258 -61122.7246 -36484.6572 311.8711 -56.6706 -48.1350 352396.3232 -16.6950 -17.4950 PRESSURE: 43876000 -117.912 87.1958 -106.592 87.1958 -401.63 163.147 -106.592 163.147 250.84 GPRESSURE: 43876000 47.9449 60.9081 -232.274 60.4594 -329.391 146.634 -108.903 150.377 14.1242 PRESSAVG: 43876000 -55.8793 13.4978 -13.2065 13.4978 81.536 -7.73154 -13.2065 -7.73154 -4.96398 GPRESSAVG: 43876000 -56.0646 12.3072 -14.9581 13.4438 83.0498 -8.14022 -10.4672 -7.71669 -4.94192 TIMING: 43876000 CPU: 48125.4, 0.00929575/step Wall: 48125.4, 0.00929575/step, 15.8131 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43876000 1955.2962 10482.8132 6925.6722 93.4994 -81280.9037 515.2552 0.0000 0.0000 24422.2747 -36886.0928 310.3614 -61308.3675 -36710.8456 310.8649 -89.5674 -89.1074 350416.3376 6.8976 7.3478 LDB: ============= START OF LOAD BALANCING ============== 48128.8 LDB: ============== END OF LOAD BALANCING =============== 48128.8 LDB: =============== DONE WITH MIGRATION ================ 48128.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48129.1 LDB: Largest compute 3084 load 0.042864 is 12.9% of average load 0.331246 LDB: Average compute 0.011264 is 3.4% of average load 0.331246 LDB: TIME 48129.1 LOAD: AVG 0.331246 MAX 0.357883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48129.1 LOAD: AVG 0.331246 MAX 0.357883 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48129.1 LOAD: AVG 0.331246 MAX 0.349242 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48129.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48129.2 PRESSURE: 43876500 -444.383 -269.332 -141.947 -269.332 -817.642 177.037 -141.947 177.037 -20.2893 GPRESSURE: 43876500 -580.305 -302.943 -232.31 -101.289 -504.993 61.5664 -70.977 50.2783 -105.845 PRESSAVG: 43876500 -29.015 -24.2598 7.13686 -24.2598 35.7094 33.6989 7.13686 33.6989 0.899846 GPRESSAVG: 43876500 -29.3078 -23.8965 7.88779 -25.5091 35.3829 35.3913 5.90498 34.7784 0.845956 TIMING: 43876500 CPU: 48130, 0.00932093/step Wall: 48130, 0.00932093/step, 15.8546 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43876500 1923.1200 10389.5632 6890.5617 99.2224 -81241.0722 342.3814 0.0000 0.0000 24416.5057 -37179.7178 310.2881 -61596.2235 -36997.9664 310.5753 -427.4378 -397.0476 351076.8608 2.5314 2.3070 PRESSURE: 43877000 238.689 55.6582 -119.51 55.6582 47.1823 -15.2859 -119.51 -15.2859 -41.8069 GPRESSURE: 43877000 293.315 -152.632 48.715 60.3812 61.2501 -17.7343 51.3357 -33.6965 -38.6185 PRESSAVG: 43877000 12.5255 -47.2766 26.1359 -47.2766 -11.9115 3.70112 26.1359 3.70112 7.46112 GPRESSAVG: 43877000 11.52 -48.5993 25.1181 -45.1821 -12.4009 4.20801 26.1075 5.38329 8.06982 TIMING: 43877000 CPU: 48134.7, 0.00923861/step Wall: 48134.7, 0.00923861/step, 15.7133 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43877000 1877.2721 10352.9689 6880.3038 91.1783 -81640.2218 831.1011 0.0000 0.0000 24437.0305 -37170.3669 310.5490 -61607.3974 -36984.6509 309.1257 81.3547 105.3154 351434.7924 2.6917 2.3963 PRESSURE: 43877500 341.843 2.62901 88.6205 2.62901 207.296 56.9532 88.6206 56.9532 -448.577 GPRESSURE: 43877500 325.245 19.3737 169.633 -52.8959 -41.1342 14.1867 156.557 15.2249 -151.188 PRESSAVG: 43877500 49.3437 14.1517 6.35167 14.1517 -34.503 40.8401 6.35167 40.8401 -4.14914 GPRESSAVG: 43877500 48.5828 16.3038 7.45538 14.9298 -32.7851 40.053 7.00893 40.3177 -4.4564 TIMING: 43877500 CPU: 48139.3, 0.00924937/step Wall: 48139.3, 0.00924937/step, 15.7303 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43877500 1864.5535 10480.5726 6918.8815 93.1354 -81360.8116 392.8293 0.0000 0.0000 24508.2650 -37102.5742 311.4542 -61610.8392 -36922.0006 309.9276 33.5208 44.3075 351053.8207 3.5639 3.7804 LDB: ============= START OF LOAD BALANCING ============== 48143.6 LDB: ============== END OF LOAD BALANCING =============== 48143.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48143.6 LDB: ============= START OF LOAD BALANCING ============== 48144 LDB: Largest compute 3083 load 0.043047 is 13.1% of average load 0.329734 LDB: Average compute 0.011241 is 3.4% of average load 0.329734 LDB: TIME 48144 LOAD: AVG 0.329734 MAX 0.362568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48144 LOAD: AVG 0.329734 MAX 0.362568 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48144 LOAD: AVG 0.329734 MAX 0.347656 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48144 LDB: =============== DONE WITH MIGRATION ================ 48144 Info: useSync: 1 useProxySync: 0 PRESSURE: 43878000 -214.475 119.379 -316.325 119.379 -144.207 -349.292 -316.325 -349.292 -270.693 GPRESSURE: 43878000 -125.431 85.8504 -187.504 277.594 -193.425 -342.069 -315.705 -390.467 -339.992 PRESSAVG: 43878000 55.7073 17.8173 1.86955 17.8173 -15.1564 10.7441 1.86955 10.7441 -9.17916 GPRESSAVG: 43878000 56.9915 18.662 3.38484 17.9508 -17.5703 10.1476 1.00924 10.7076 -8.77637 TIMING: 43878000 CPU: 48143.9, 0.00931869/step Wall: 48143.9, 0.00931869/step, 15.847 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43878000 1949.6111 10541.2471 6880.8632 92.2120 -81347.3884 509.6110 0.0000 0.0000 24358.4941 -37015.3499 309.5509 -61373.8440 -36841.1677 310.8449 -209.7915 -219.6156 350718.9083 10.4572 10.2150 PRESSURE: 43878500 -581.535 -354.486 -65.4763 -354.486 -327.076 -167.485 -65.4763 -167.485 -307.824 GPRESSURE: 43878500 -456.749 -218.424 31.631 -444.48 -317.969 -72.635 -183.356 -91.793 -411.847 PRESSAVG: 43878500 47.0658 2.10998 87.1029 2.10998 6.86831 -26.0638 87.1029 -26.0638 2.13313 GPRESSAVG: 43878500 46.6688 2.19089 86.885 0.319594 5.98634 -26.637 87.1217 -26.4854 1.07434 TIMING: 43878500 CPU: 48148.6, 0.00925845/step Wall: 48148.6, 0.00925845/step, 15.7432 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43878500 1945.6980 10562.2323 6961.2170 101.0192 -81240.0361 435.6936 0.0000 0.0000 24504.0503 -36730.1258 311.4007 -61234.1761 -36548.4774 310.5308 -405.4783 -395.5216 350974.1673 18.6891 17.9098 PRESSURE: 43879000 17.692 2.5504 268.702 2.5504 -323.368 180.077 268.702 180.077 230.371 GPRESSURE: 43879000 -39.8775 -100.712 209.074 -191.802 -225.374 186.126 -18.8169 113.483 211.174 PRESSAVG: 43879000 34.6696 -27.8882 27.3554 -27.8882 -34.2886 4.52804 27.3554 4.52804 12.5134 GPRESSAVG: 43879000 35.7761 -27.4243 27.4545 -28.5885 -36.2312 6.21795 27.4261 4.70785 11.7335 TIMING: 43879000 CPU: 48153.2, 0.0092793/step Wall: 48153.2, 0.0092793/step, 15.7774 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43879000 1883.0240 10463.3998 6949.5392 86.5072 -81345.1898 568.2005 0.0000 0.0000 24513.2263 -36881.2928 311.5173 -61394.5191 -36694.1474 311.0241 -25.1017 -18.0257 351089.7042 4.2981 3.7594 LDB: ============= START OF LOAD BALANCING ============== 48158.5 LDB: ============== END OF LOAD BALANCING =============== 48158.5 LDB: =============== DONE WITH MIGRATION ================ 48158.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48158.8 LDB: Largest compute 3083 load 0.045297 is 13.7% of average load 0.329477 LDB: Average compute 0.011240 is 3.4% of average load 0.329477 LDB: TIME 48158.8 LOAD: AVG 0.329477 MAX 0.354019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48158.8 LOAD: AVG 0.329477 MAX 0.354019 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48158.8 LOAD: AVG 0.329477 MAX 0.347204 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48158.8 LDB: =============== DONE WITH MIGRATION ================ 48158.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43879500 -873.568 -348.412 67.7392 -348.412 -531.896 133.215 67.7392 133.215 -211.081 GPRESSURE: 43879500 -877.424 -190.588 -49.4255 -404.651 -491.533 12.4132 -48.4738 130.268 -173.331 PRESSAVG: 43879500 25.0322 10.8535 44.2679 10.8535 -18.9238 20.3422 44.2679 20.3422 16.6309 GPRESSAVG: 43879500 24.0736 9.7116 43.6487 13.5927 -18.4346 20.2436 43.3717 20.6831 17.2041 TIMING: 43879500 CPU: 48157.9, 0.0093314/step Wall: 48157.9, 0.0093314/step, 15.8647 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43879500 1989.2274 10431.9512 6901.5232 87.0509 -80941.8324 277.0555 0.0000 0.0000 24559.9244 -36695.0999 312.1107 -61255.0243 -36514.9386 311.4052 -538.8483 -514.0959 350318.2258 7.5798 7.6144 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 208.6 -357.277 -59.1445 -357.277 349.254 -90.3523 -59.1445 -90.3523 -137.027 GPRESSURE: 43880000 41.4542 -148.339 125.747 -248.951 539.963 -10.4755 67.4272 -38.6891 -80.4932 PRESSAVG: 43880000 39.264 -30.2808 -21.1243 -30.2808 -34.5575 23.4878 -21.1243 23.4878 -16.1689 GPRESSAVG: 43880000 38.7891 -27.1958 -20.4984 -31.6252 -33.98 23.2773 -20.2628 25.43 -17.1873 TIMING: 43880000 CPU: 48162.6, 0.00936093/step Wall: 48162.6, 0.00936093/step, 15.9136 hours remaining, 3901.785156 MB of memory 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 1919.2447 10505.7585 6900.5139 96.1084 -81260.2961 538.4426 0.0000 0.0000 24333.5834 -36966.6446 309.2343 -61300.2280 -36794.0703 310.6976 140.2753 166.9746 350074.8993 -3.8208 -4.1261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43880000 PRESSURE: 43880500 -371.487 -145.293 273.621 -145.293 23.3822 116.055 273.621 116.055 -333.252 GPRESSURE: 43880500 -321.722 -261.239 371.228 108.502 27.4618 148.054 137.145 19.0795 -301.366 PRESSAVG: 43880500 -20.5853 -53.3355 -1.35765 -53.3355 12.5652 16.8119 -1.35765 16.8119 27.0313 GPRESSAVG: 43880500 -21.3418 -53.6078 -2.88174 -54.616 12.7355 16.3644 -1.71489 17.8674 25.6349 TIMING: 43880500 CPU: 48167.2, 0.00931401/step Wall: 48167.2, 0.00931401/step, 15.8325 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43880500 1907.6898 10285.7438 6911.5552 93.3730 -81730.9919 780.6086 0.0000 0.0000 24520.8762 -37231.1452 311.6145 -61752.0214 -37053.5692 310.2344 -227.1188 -198.5420 351400.8421 6.3371 5.6762 LDB: ============= START OF LOAD BALANCING ============== 48173.4 LDB: ============== END OF LOAD BALANCING =============== 48173.4 LDB: =============== DONE WITH MIGRATION ================ 48173.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48173.8 LDB: Largest compute 3083 load 0.042825 is 13.0% of average load 0.328905 LDB: Average compute 0.011235 is 3.4% of average load 0.328905 LDB: TIME 48173.8 LOAD: AVG 0.328905 MAX 0.355119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48173.8 LOAD: AVG 0.328905 MAX 0.355119 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48173.8 LOAD: AVG 0.328905 MAX 0.346717 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48173.8 LDB: =============== DONE WITH MIGRATION ================ 48173.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43881000 -566.814 309.116 231.445 309.116 -50.211 -5.70415 231.445 -5.70415 80.1473 GPRESSURE: 43881000 -495.839 260.325 276.077 336.333 -60.1356 1.76703 203.925 4.1404 145.257 PRESSAVG: 43881000 -44.0752 -29.3216 -21.3408 -29.3216 23.7175 3.35616 -21.3408 3.35616 9.07824 GPRESSAVG: 43881000 -43.7472 -27.944 -23.945 -27.0268 25.8005 2.73987 -20.2249 4.11715 9.70773 TIMING: 43881000 CPU: 48171.9, 0.009335/step Wall: 48171.9, 0.009335/step, 15.8669 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43881000 1911.0917 10521.4503 6932.6285 93.3992 -81211.6279 302.3867 0.0000 0.0000 24308.3000 -37142.3716 308.9130 -61450.6716 -36959.4890 308.9899 -178.9593 -136.9059 349868.4814 -3.7598 -2.7463 PRESSURE: 43881500 -329.066 -89.2848 61.858 -89.2848 -419.791 -239.651 61.858 -239.651 327.522 GPRESSURE: 43881500 -244.233 57.6665 31.8272 21.9368 -438.015 -313.97 164.06 -264.365 342.06 PRESSAVG: 43881500 -31.4385 -17.1339 10.1216 -17.1339 -34.3197 -27.8691 10.1216 -27.8691 -11.9432 GPRESSAVG: 43881500 -31.8748 -18.3356 9.80195 -17.0933 -34.5391 -27.9622 10.0004 -27.5718 -11.9927 TIMING: 43881500 CPU: 48176.5, 0.00928627/step Wall: 48176.5, 0.00928627/step, 15.7828 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43881500 1878.5921 10390.6249 6900.1232 92.7979 -81305.5168 484.2964 0.0000 0.0000 24561.4401 -36997.6422 312.1300 -61559.0823 -36819.9443 309.4683 -140.4451 -113.3959 350546.3561 -25.9005 -26.1355 PRESSURE: 43882000 -289.62 -131.814 265.083 -131.814 218.409 -297.8 265.083 -297.8 -80.8838 GPRESSURE: 43882000 -263.324 -224.867 210.366 -220.22 256.733 -177.872 316.294 -234.437 -74.9418 PRESSAVG: 43882000 37.49 21.5129 -13.8376 21.5129 -2.66749 15.6799 -13.8376 15.6799 -18.5244 GPRESSAVG: 43882000 37.3943 21.2308 -13.8387 22.5402 -3.16263 16.4643 -16.7909 15.2322 -19.0026 TIMING: 43882000 CPU: 48181.2, 0.00930583/step Wall: 48181.2, 0.00930583/step, 15.8147 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43882000 1940.1622 10558.8104 6861.3674 102.6055 -81428.5826 563.0225 0.0000 0.0000 24287.9168 -37114.6978 308.6540 -61402.6146 -36936.9096 310.4987 -50.6982 -27.1777 349372.6502 5.4327 5.0764 PRESSURE: 43882500 134.747 -83.807 54.9567 -83.807 117.762 306.323 54.9567 306.323 480.729 GPRESSURE: 43882500 67.6364 -106.074 180.159 122.551 332.162 217.801 -56.2716 360.358 340.952 PRESSAVG: 43882500 66.6258 -33.3779 -30.4131 -33.3779 -24.913 -2.29791 -30.4131 -2.29791 -8.94591 GPRESSAVG: 43882500 64.5854 -33.0628 -29.6626 -35.1012 -23.2849 -5.72126 -29.8207 2.43438 -7.41578 TIMING: 43882500 CPU: 48185.8, 0.00928111/step Wall: 48185.8, 0.00928111/step, 15.7714 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43882500 1855.8884 10488.8739 6902.6604 92.9373 -81770.2275 748.3524 0.0000 0.0000 24372.2651 -37309.2500 309.7259 -61681.5151 -37126.1133 309.9415 244.4125 246.9166 348199.5118 10.9223 11.2949 LDB: ============= START OF LOAD BALANCING ============== 48188.3 LDB: ============== END OF LOAD BALANCING =============== 48188.3 LDB: =============== DONE WITH MIGRATION ================ 48188.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48188.7 LDB: Largest compute 3083 load 0.042643 is 12.9% of average load 0.331321 LDB: Average compute 0.011269 is 3.4% of average load 0.331321 LDB: TIME 48188.7 LOAD: AVG 0.331321 MAX 0.357066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48188.7 LOAD: AVG 0.331321 MAX 0.357066 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48188.7 LOAD: AVG 0.331321 MAX 0.34909 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48188.7 LDB: =============== DONE WITH MIGRATION ================ 48188.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43883000 202.328 194.947 28.5623 194.947 190.851 -91.2712 28.5623 -91.2712 793.199 GPRESSURE: 43883000 203.723 142.368 58.3938 162.475 188.424 145.855 -190.935 -320.159 855.85 PRESSAVG: 43883000 56.9576 -7.52939 83.8141 -7.52939 -55.9736 50.4635 83.8141 50.4635 30.5738 GPRESSAVG: 43883000 57.7787 -7.21036 82.8881 -6.84416 -55.6207 51.1753 85.8031 50.0716 30.5623 TIMING: 43883000 CPU: 48190.5, 0.00931046/step Wall: 48190.5, 0.00931046/step, 15.82 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43883000 1863.9245 10566.0926 6931.2642 105.7237 -81458.3416 439.8683 0.0000 0.0000 24393.1268 -37158.3414 309.9910 -61551.4682 -36974.7176 310.3993 395.4593 415.9990 348567.2077 10.5193 10.9067 PRESSURE: 43883500 -127.972 -226.747 294.888 -226.747 -142.003 -337.046 294.888 -337.046 -635.881 GPRESSURE: 43883500 -321.38 -95.4218 236.238 -149.239 -63.4213 -310.188 224.686 -337.259 -444.995 PRESSAVG: 43883500 20.4664 -33.6013 16.2285 -33.6013 12.1127 -2.59904 16.2285 -2.59904 -13.5753 GPRESSAVG: 43883500 21.083 -33.8216 14.8448 -33.7155 11.7917 -2.73472 16.1243 -4.66713 -13.0532 TIMING: 43883500 CPU: 48195.1, 0.00927954/step Wall: 48195.1, 0.00927954/step, 15.7662 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43883500 1830.8289 10310.1736 6844.4818 75.6101 -81501.6117 648.2598 0.0000 0.0000 24295.3820 -37496.8754 308.7489 -61792.2574 -37321.8037 310.1121 -301.9518 -276.5988 349896.6950 6.3346 6.6072 PRESSURE: 43884000 -168.602 46.2581 -26.2197 46.2581 -436.689 26.611 -26.2197 26.611 110.523 GPRESSURE: 43884000 -157.417 41.3953 34.7328 119.765 -375.526 -65.3605 -2.60513 156.326 33.9109 PRESSAVG: 43884000 1.84029 55.5807 17.0732 55.5807 -0.6129 -14.693 17.0732 -14.693 -7.14316 GPRESSAVG: 43884000 -0.329379 58.1039 16.6629 54.9628 -0.459471 -15.4382 16.106 -12.0251 -6.64223 TIMING: 43884000 CPU: 48199.7, 0.00926815/step Wall: 48199.7, 0.00926815/step, 15.7456 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43884000 1877.3452 10413.0427 6884.7556 90.3890 -81559.0156 549.5669 0.0000 0.0000 24276.0793 -37467.8369 308.5036 -61743.9162 -37293.8591 308.5758 -164.9228 -166.3437 349038.4545 -1.9719 -2.4770 LDB: ============= START OF LOAD BALANCING ============== 48203.1 LDB: ============== END OF LOAD BALANCING =============== 48203.1 LDB: =============== DONE WITH MIGRATION ================ 48203.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48203.5 LDB: Largest compute 3083 load 0.041578 is 12.6% of average load 0.330883 LDB: Average compute 0.011272 is 3.4% of average load 0.330883 LDB: TIME 48203.5 LOAD: AVG 0.330883 MAX 0.352798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48203.5 LOAD: AVG 0.330883 MAX 0.352798 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48203.5 LOAD: AVG 0.330883 MAX 0.348873 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48203.5 LDB: =============== DONE WITH MIGRATION ================ 48203.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43884500 -754.828 81.6189 185.022 81.6189 -406.034 -56.2508 185.022 -56.2508 -102.359 GPRESSURE: 43884500 -635.804 114.253 188.643 -7.11653 -411.389 28.0562 305.04 -120.095 -92.1129 PRESSAVG: 43884500 67.6008 4.5522 -4.93327 4.5522 -10.4206 -37.0996 -4.93327 -37.0996 6.9825 GPRESSAVG: 43884500 67.8281 4.21374 -7.41359 2.52452 -12.2711 -37.7847 -3.67715 -39.1516 8.36902 TIMING: 43884500 CPU: 48204.4, 0.00935526/step Wall: 48204.4, 0.00935526/step, 15.8922 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43884500 1920.8410 10442.4068 6840.9645 89.0149 -81581.6071 572.5706 0.0000 0.0000 24526.3754 -37189.4339 311.6844 -61715.8094 -37016.6431 309.7401 -421.0736 -379.7686 350030.1496 21.3876 21.3087 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 510.566 -107.514 -236.799 -107.514 239.151 -165.218 -236.799 -165.218 110.529 GPRESSURE: 43885000 530.538 -176.279 -190.042 -215.729 313.253 -192.444 -113.202 -77.8131 94.4827 PRESSAVG: 43885000 86.9174 0.933309 -19.4882 0.933309 -55.6906 -12.3677 -19.4882 -12.3677 -9.46336 GPRESSAVG: 43885000 86.4681 0.897001 -17.9242 -0.0703 -54.8442 -10.6965 -20.3351 -12.1053 -9.25403 TIMING: 43885000 CPU: 48209.2, 0.00962472/step Wall: 48209.2, 0.00962471/step, 16.3486 hours remaining, 3901.785156 MB of memory 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 1899.6037 10471.0188 6901.9937 92.6502 -81374.4582 504.5837 0.0000 0.0000 24294.7960 -37209.8120 308.7414 -61504.6080 -37027.0954 310.4237 286.7484 312.7578 348780.6066 7.2545 7.4566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43885000 PRESSURE: 43885500 10.9411 303.538 -322.046 303.538 -344.611 -362.636 -322.046 -362.636 -801.257 GPRESSURE: 43885500 122.619 244.797 -253.179 363.649 -390.412 -584.929 -205.314 -174.747 -860.352 PRESSAVG: 43885500 71.5675 28.0485 10.1087 28.0485 -104.261 -1.178 10.1087 -1.178 3.91603 GPRESSAVG: 43885500 71.8572 27.2489 10.2473 28.7366 -104.223 -1.44137 11.2935 -1.51564 4.08564 TIMING: 43885500 CPU: 48213.9, 0.0093007/step Wall: 48213.9, 0.0093007/step, 15.797 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43885500 1895.6181 10445.4416 6879.7050 93.7629 -81251.0546 348.2158 0.0000 0.0000 24379.0138 -37209.2973 309.8117 -61588.3111 -37034.3776 309.4304 -378.3089 -376.0486 350096.6678 -9.5925 -9.4267 LDB: ============= START OF LOAD BALANCING ============== 48218.2 LDB: ============== END OF LOAD BALANCING =============== 48218.2 LDB: =============== DONE WITH MIGRATION ================ 48218.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48218.6 LDB: Largest compute 3083 load 0.044677 is 13.6% of average load 0.327605 LDB: Average compute 0.011178 is 3.4% of average load 0.327605 LDB: TIME 48218.6 LOAD: AVG 0.327605 MAX 0.354476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48218.6 LOAD: AVG 0.327605 MAX 0.354476 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48218.6 LOAD: AVG 0.327605 MAX 0.345416 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48218.6 LDB: =============== DONE WITH MIGRATION ================ 48218.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43886000 -57.452 367.077 -177.527 367.077 -168.505 164.495 -177.527 164.495 -266.608 GPRESSURE: 43886000 -137.792 397.012 -165.183 322.676 -160.521 201.122 -117.609 90.094 -152.361 PRESSAVG: 43886000 17.7456 10.1657 -14.0053 10.1657 -15.0127 -31.4018 -14.0053 -31.4018 15.6571 GPRESSAVG: 43886000 18.3509 9.37281 -14.0228 8.36549 -15.2385 -32.1933 -12.475 -30.9349 16.7577 TIMING: 43886000 CPU: 48218.5, 0.00928728/step Wall: 48218.5, 0.00928728/step, 15.7729 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43886000 1989.0296 10416.8336 6869.5035 77.8587 -81506.6999 599.8494 0.0000 0.0000 24492.3188 -37061.3064 311.2516 -61553.6252 -36884.0608 310.5949 -164.1886 -150.2245 350963.4623 6.1300 6.6234 PRESSURE: 43886500 254.67 491.778 36.3391 491.778 426.455 83.548 36.3391 83.548 425.976 GPRESSURE: 43886500 136.489 480.059 57.9382 328.011 343.28 63.1321 68.8714 250.635 693.434 PRESSAVG: 43886500 -85.6261 26.8357 -65.6098 26.8357 45.6317 45.6382 -65.6098 45.6382 26.6695 GPRESSAVG: 43886500 -83.0634 25.9942 -64.0896 27.3255 46.9301 45.0273 -68.0014 45.4634 27.6467 TIMING: 43886500 CPU: 48223.2, 0.00927485/step Wall: 48223.2, 0.00927485/step, 15.7505 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43886500 1882.2646 10319.7250 6861.7957 89.5038 -81655.6138 712.5929 0.0000 0.0000 24336.9827 -37452.7491 309.2775 -61789.7318 -37260.8248 309.5886 369.0336 391.0675 349929.2856 -4.4416 -2.8289 PRESSURE: 43887000 -66.2637 54.7948 24.825 54.7948 -19.996 64.0325 24.825 64.0325 173.396 GPRESSURE: 43887000 -11.4209 173.9 -60.0131 37.9072 -61.2818 -24.5849 -16.2366 61.0484 259.833 PRESSAVG: 43887000 -17.1477 15.8732 31.8699 15.8732 21.74 -0.692347 31.8699 -0.692347 9.03805 GPRESSAVG: 43887000 -19.5773 13.4923 32.9813 14.3105 21.4119 -0.637801 32.9241 -0.355732 9.09037 TIMING: 43887000 CPU: 48227.8, 0.0092997/step Wall: 48227.8, 0.0092997/step, 15.7914 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43887000 1929.0442 10495.3290 6921.4843 81.4575 -81784.7582 770.4304 0.0000 0.0000 24442.9806 -37144.0322 310.6246 -61587.0128 -36957.5493 309.2624 29.0453 62.3766 351371.6046 4.5434 3.6417 LDB: ============= START OF LOAD BALANCING ============== 48233 LDB: ============== END OF LOAD BALANCING =============== 48233 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48233.1 LDB: ============= START OF LOAD BALANCING ============== 48233.4 LDB: Largest compute 590 load 0.042427 is 12.9% of average load 0.328792 LDB: Average compute 0.011227 is 3.4% of average load 0.328792 LDB: TIME 48233.4 LOAD: AVG 0.328792 MAX 0.359261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48233.4 LOAD: AVG 0.328792 MAX 0.359261 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48233.4 LOAD: AVG 0.328792 MAX 0.346458 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48233.4 LDB: =============== DONE WITH MIGRATION ================ 48233.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43887500 152.502 -95.2539 -82.49 -95.2539 -243.352 -56.6832 -82.49 -56.6832 70.5406 GPRESSURE: 43887500 108.274 -118.105 -96.7281 -177.803 -58.0556 -81.5509 110.153 -86.7612 69.5503 PRESSAVG: 43887500 -51.904 -82.5634 30.6556 -82.5634 45.4678 -36.8206 30.6556 -36.8206 -1.22662 GPRESSAVG: 43887500 -54.2888 -82.5727 30.951 -80.9981 46.5876 -37.4499 30.3742 -37.2265 -2.21163 TIMING: 43887500 CPU: 48232.5, 0.00927081/step Wall: 48232.5, 0.0092708/step, 15.7411 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43887500 1929.0294 10401.9423 6925.2654 84.2921 -81460.9272 677.9971 0.0000 0.0000 24530.4331 -36911.9678 311.7359 -61442.4009 -36725.5436 311.0908 -6.7697 39.9228 350153.6668 -2.5543 -3.3043 PRESSURE: 43888000 160.962 187.182 -59.9951 187.182 508.586 84.0605 -59.9951 84.0605 3.47736 GPRESSURE: 43888000 118.921 131.482 -210.25 196.653 431.24 113.506 197.253 -23.1579 171.009 PRESSAVG: 43888000 -53.6683 -54.3084 6.2398 -54.3084 32.5456 -33.2762 6.2398 -33.2762 24.1181 GPRESSAVG: 43888000 -52.9318 -56.4134 5.91379 -53.8851 31.0322 -33.5954 6.76291 -35.5466 24.7005 TIMING: 43888000 CPU: 48237.1, 0.00934271/step Wall: 48237.1, 0.00934271/step, 15.8618 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43888000 1897.5820 10569.1949 6969.1180 88.8420 -81299.9106 626.5426 0.0000 0.0000 24327.9078 -36820.7234 309.1622 -61148.6312 -36648.4719 310.4719 224.3418 240.3901 349579.6996 0.9985 0.9337 PRESSURE: 43888500 -199.541 -87.2502 -195.293 -87.2502 158.965 30.4427 -195.293 30.4427 -117.265 GPRESSURE: 43888500 -177.748 -139.065 -226.067 -124.077 261.443 81.2041 -297.481 -52.2576 -124.621 PRESSAVG: 43888500 -51.7858 3.10761 53.5038 3.10761 34.3925 -57.536 53.5038 -57.536 14.2059 GPRESSAVG: 43888500 -52.4998 4.86967 54.835 3.36622 34.2378 -57.5572 52.5263 -56.0334 15.2925 TIMING: 43888500 CPU: 48241.8, 0.00928478/step Wall: 48241.8, 0.00928478/step, 15.7622 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43888500 1907.8293 10513.6248 6921.2022 85.9485 -81249.6696 556.3492 0.0000 0.0000 24517.5125 -36747.2030 311.5717 -61264.7155 -36575.1639 311.9713 -52.6135 -13.6422 350347.2441 -1.0625 -0.9898 LDB: ============= START OF LOAD BALANCING ============== 48247.9 LDB: ============== END OF LOAD BALANCING =============== 48247.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48247.9 LDB: ============= START OF LOAD BALANCING ============== 48248.3 LDB: Largest compute 3083 load 0.043223 is 13.1% of average load 0.330485 LDB: Average compute 0.011265 is 3.4% of average load 0.330485 LDB: TIME 48248.3 LOAD: AVG 0.330485 MAX 0.355803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48248.3 LOAD: AVG 0.330485 MAX 0.355803 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48248.3 LOAD: AVG 0.330485 MAX 0.348426 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48248.3 LDB: =============== DONE WITH MIGRATION ================ 48248.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43889000 79.1229 -326.633 209.127 -326.633 -70.2062 -89.2696 209.127 -89.2696 97.654 GPRESSURE: 43889000 299.672 -146.871 232.459 -32.7582 -50.1316 18.9064 186.431 -132.104 -21.7712 PRESSAVG: 43889000 -29.6553 15.531 -7.91766 15.531 50.1569 -34.7796 -7.91766 -34.7796 17.3136 GPRESSAVG: 43889000 -31.5496 14.0889 -7.73708 16.1373 49.9877 -34.338 -9.66874 -36.423 18.132 TIMING: 43889000 CPU: 48246.4, 0.0093145/step Wall: 48246.4, 0.0093145/step, 15.8114 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43889000 1835.6357 10585.7265 6902.9793 94.9495 -81200.6318 620.2753 0.0000 0.0000 24348.7359 -36812.3295 309.4269 -61161.0655 -36640.7124 311.0258 35.5236 75.9232 350537.4320 12.6051 12.1900 PRESSURE: 43889500 245.821 -315.435 185.273 -315.435 603.425 -117.365 185.273 -117.365 196.646 GPRESSURE: 43889500 266.463 -501.437 256.729 -195.207 536.742 -33.0603 130.735 -209.926 280.685 PRESSAVG: 43889500 -35.0542 -3.36182 -19.9594 -3.36182 51.7126 51.96 -19.9594 51.96 -31.169 GPRESSAVG: 43889500 -35.8059 -4.68629 -20.6754 -3.30991 50.2357 50.3955 -18.8915 51.8406 -31.1509 TIMING: 43889500 CPU: 48251, 0.00925232/step Wall: 48251, 0.00925232/step, 15.7045 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43889500 1912.0977 10454.5245 6899.5880 78.8187 -81239.8708 796.4053 0.0000 0.0000 24472.8337 -36625.6029 311.0040 -61098.4366 -36455.4718 311.6483 348.6309 361.2969 350443.6195 -4.8369 -5.5737 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 155.239 189.122 39.4419 189.122 40.6823 -101.142 39.4419 -101.142 -17.1304 GPRESSURE: 43890000 186.48 197.831 -15.3488 43.055 146.976 -21.365 -222.478 -115.914 -2.15147 PRESSAVG: 43890000 16.6987 6.1265 -28.437 6.1265 -33.2918 46.3703 -28.437 46.3703 33.2819 GPRESSAVG: 43890000 16.4241 5.66797 -29.2612 4.79222 -34.1787 46.3423 -27.8803 46.5851 33.9796 TIMING: 43890000 CPU: 48255.7, 0.00931874/step Wall: 48255.7, 0.00931874/step, 15.816 hours remaining, 3901.785156 MB of memory 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 1895.5208 10442.7661 6932.6964 82.8231 -81216.9245 592.9040 0.0000 0.0000 24697.4904 -36572.7237 313.8589 -61270.2141 -36392.4680 312.0118 59.5970 110.4349 351653.9470 5.5629 5.4083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43890000 PRESSURE: 43890500 43.904 -27.6814 -102.944 -27.6814 -104.62 -104.279 -102.944 -104.279 28.0293 GPRESSURE: 43890500 32.176 -69.4614 -84.3346 32.918 -43.5535 -151.133 -165.575 78.0735 14.1509 PRESSAVG: 43890500 -82.2594 -13.691 9.52593 -13.691 28.3088 -1.23052 9.52593 -1.23052 -16.6119 GPRESSAVG: 43890500 -82.4069 -11.4653 9.36709 -14.3879 26.8306 -1.03165 9.56458 -1.92574 -16.9694 TIMING: 43890500 CPU: 48260.4, 0.00938512/step Wall: 48260.4, 0.00938512/step, 15.9273 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43890500 1933.7002 10362.8145 6896.0784 95.5318 -81477.1683 671.0768 0.0000 0.0000 24488.7756 -37029.1909 311.2065 -61517.9665 -36857.7489 310.6853 -10.8954 0.9245 351028.5395 -23.5208 -24.1819 LDB: ============= START OF LOAD BALANCING ============== 48262.9 LDB: ============== END OF LOAD BALANCING =============== 48262.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48262.9 LDB: ============= START OF LOAD BALANCING ============== 48263.2 LDB: Largest compute 3084 load 0.044876 is 13.7% of average load 0.328046 LDB: Average compute 0.011203 is 3.4% of average load 0.328046 LDB: TIME 48263.2 LOAD: AVG 0.328046 MAX 0.360075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48263.3 LOAD: AVG 0.328046 MAX 0.360075 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48263.3 LOAD: AVG 0.328046 MAX 0.345843 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48263.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48263.3 PRESSURE: 43891000 529.38 69.4435 -208.482 69.4435 -23.1136 -23.9675 -208.482 -23.9675 -242.771 GPRESSURE: 43891000 416.751 -81.4341 -175.867 144.277 15.4834 -29.9555 -126.556 -49.1961 -104.578 PRESSAVG: 43891000 12.4446 -39.3328 20.8871 -39.3328 -7.29204 52.3845 20.8871 52.3845 -19.6101 GPRESSAVG: 43891000 12.5883 -39.5026 19.1136 -37.2099 -6.31674 53.9015 19.9645 54.5207 -21.2614 TIMING: 43891000 CPU: 48265.1, 0.00937184/step Wall: 48265.1, 0.00937184/step, 15.9035 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43891000 1895.3072 10421.5500 6932.3552 99.9274 -81526.1444 655.1474 0.0000 0.0000 24423.4076 -37098.4495 310.3758 -61521.8571 -36914.5720 309.8825 87.8317 109.2187 350269.2282 -4.8192 -4.9966 PRESSURE: 43891500 35.119 473.344 -82.4216 473.344 -169.225 -9.18068 -82.4216 -9.18068 1043.81 GPRESSURE: 43891500 106.316 276.15 -77.1412 473.933 -121.141 113.746 -59.5763 205.698 975.225 PRESSAVG: 43891500 49.0262 -60.0634 4.13714 -60.0634 -50.6631 22.6117 4.13714 22.6117 8.38237 GPRESSAVG: 43891500 47.8292 -59.1475 3.02423 -60.7552 -51.5252 24.2656 4.90869 23.2837 8.38283 TIMING: 43891500 CPU: 48269.7, 0.00930864/step Wall: 48269.7, 0.00930864/step, 15.7949 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43891500 1879.3750 10542.1803 6855.8081 76.8607 -81283.0212 672.8335 0.0000 0.0000 24557.3759 -36698.5878 312.0783 -61255.9637 -36526.7002 310.8025 303.2339 320.1336 349752.7976 2.2485 1.5623 PRESSURE: 43892000 173.387 314.724 150.868 314.724 -402.633 -433.507 150.868 -433.507 499.539 GPRESSURE: 43892000 182.603 15.902 314.004 413.131 -261.24 -359.725 223.828 -264.499 348.375 PRESSAVG: 43892000 38.4034 -4.62205 3.08442 -4.62205 -27.5893 10.717 3.08442 10.717 -21.2975 GPRESSAVG: 43892000 38.572 -5.4233 1.08555 -3.53601 -26.4123 10.3585 1.77999 9.81862 -20.6789 TIMING: 43892000 CPU: 48274.4, 0.00924899/step Wall: 48274.4, 0.00924899/step, 15.6925 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43892000 1864.6143 10572.4066 6879.4940 79.2367 -81553.2478 657.3932 0.0000 0.0000 24453.2356 -37046.8674 310.7549 -61500.1031 -36869.6707 310.9595 90.0977 89.9129 348982.6273 -3.4945 -2.8397 LDB: ============= START OF LOAD BALANCING ============== 48277.8 LDB: ============== END OF LOAD BALANCING =============== 48277.8 LDB: =============== DONE WITH MIGRATION ================ 48277.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48278.1 LDB: Largest compute 3084 load 0.042033 is 12.7% of average load 0.330112 LDB: Average compute 0.011249 is 3.4% of average load 0.330112 LDB: TIME 48278.1 LOAD: AVG 0.330112 MAX 0.355815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48278.1 LOAD: AVG 0.330112 MAX 0.355815 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48278.1 LOAD: AVG 0.330112 MAX 0.347953 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48278.1 LDB: =============== DONE WITH MIGRATION ================ 48278.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43892500 -136.423 80.3897 -172.71 80.3897 218.628 -231.083 -172.71 -231.083 -18.2753 GPRESSURE: 43892500 -37.9504 150.735 -206.414 -33.6686 122.777 -111.384 -76.3703 -199.935 -10.9985 PRESSAVG: 43892500 18.4732 -30.4201 -30.658 -30.4201 22.586 1.81115 -30.658 1.81115 16.2476 GPRESSAVG: 43892500 15.9941 -31.8306 -29.7395 -29.381 20.7047 1.10419 -31.2729 3.79391 16.8215 TIMING: 43892500 CPU: 48279, 0.00928269/step Wall: 48279, 0.00928269/step, 15.7483 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43892500 1920.5911 10613.2168 6915.2037 92.2726 -81568.2724 486.4300 0.0000 0.0000 24572.0786 -36968.4795 312.2652 -61540.5581 -36789.6644 311.1493 21.3099 24.6095 349310.1805 19.1023 17.8401 PRESSURE: 43893000 -710.899 65.0216 132.334 65.0216 -744.209 147.469 132.334 147.469 -428.671 GPRESSURE: 43893000 -650.67 219.501 76.6007 66.5542 -594.481 242.31 179.194 232.785 -533.188 PRESSAVG: 43893000 -27.9395 -16.0285 -15.0213 -16.0285 28.4518 32.0067 -15.0213 32.0067 44.8208 GPRESSAVG: 43893000 -30.2003 -14.0162 -13.9759 -17.4827 30.6613 33.0767 -14.7987 32.2034 46.3489 TIMING: 43893000 CPU: 48283.6, 0.00925969/step Wall: 48283.6, 0.00925969/step, 15.708 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43893000 1932.1516 10454.5727 6917.7050 86.6301 -81644.5034 718.6214 0.0000 0.0000 24466.6349 -37068.1877 310.9252 -61534.8226 -36889.7541 310.6947 -627.9261 -592.7796 350046.2640 15.1110 15.6033 PRESSURE: 43893500 -439.772 -189.312 96.4063 -189.312 159.97 87.4776 96.4063 87.4776 -54.6095 GPRESSURE: 43893500 -428.222 -51.4489 72.3452 -448.669 223.404 131.89 78.0574 19.0602 -40.9111 PRESSAVG: 43893500 -56.2724 -54.0356 -7.56797 -54.0356 -1.35851 -50.5335 -7.56797 -50.5335 -13.378 GPRESSAVG: 43893500 -55.417 -53.2917 -8.05732 -54.9997 -2.34955 -49.2058 -7.46754 -51.5034 -12.9253 TIMING: 43893500 CPU: 48288.3, 0.00927081/step Wall: 48288.3, 0.00927081/step, 15.7256 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43893500 1943.0720 10339.9054 6862.1370 85.7675 -81335.5613 536.4085 0.0000 0.0000 24583.5003 -36984.7706 312.4103 -61568.2709 -36800.7147 309.9059 -111.4707 -81.9096 350681.3967 -23.6697 -23.5640 LDB: ============= START OF LOAD BALANCING ============== 48292.6 LDB: ============== END OF LOAD BALANCING =============== 48292.6 LDB: =============== DONE WITH MIGRATION ================ 48292.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48293 LDB: Largest compute 3083 load 0.044081 is 13.4% of average load 0.329188 LDB: Average compute 0.011225 is 3.4% of average load 0.329188 LDB: TIME 48293 LOAD: AVG 0.329188 MAX 0.36123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48293 LOAD: AVG 0.329188 MAX 0.36123 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48293 LOAD: AVG 0.329188 MAX 0.346988 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48293 LDB: =============== DONE WITH MIGRATION ================ 48293 Info: useSync: 1 useProxySync: 0 PRESSURE: 43894000 -223.609 189.333 37.2725 189.333 -571.982 -148.761 37.2725 -148.761 -315.977 GPRESSURE: 43894000 -306.92 69.6272 147.989 210.62 -529.577 58.7741 -74.6393 47.4901 -228.074 PRESSAVG: 43894000 -41.4391 -36.5736 -64.7127 -36.5736 65.1796 33.1703 -64.7127 33.1703 17.4208 GPRESSAVG: 43894000 -43.3851 -36.7489 -66.7567 -36.6524 65.3551 34.0382 -62.903 31.0687 18.3799 TIMING: 43894000 CPU: 48292.9, 0.00926099/step Wall: 48292.9, 0.00926099/step, 15.7077 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43894000 1892.2336 10494.1760 6915.7096 85.4895 -81298.5165 497.4504 0.0000 0.0000 24291.4021 -37122.0552 308.6983 -61413.4573 -36946.9385 310.5062 -370.5226 -354.8572 350494.5592 13.7204 13.4500 PRESSURE: 43894500 -555.604 50.3269 -72.5333 50.3269 -418.236 113.137 -72.5333 113.137 -368.972 GPRESSURE: 43894500 -547.509 -5.14026 -153.006 226.75 -456.118 127.287 -43.4895 158.473 -207.129 PRESSAVG: 43894500 -5.16694 8.78612 -30.4311 8.78612 -22.4561 -46.8081 -30.4311 -46.8081 -11.5857 GPRESSAVG: 43894500 -4.26604 7.98964 -31.2039 9.9768 -23.8685 -45.2635 -28.8268 -47.4513 -10.9222 TIMING: 43894500 CPU: 48297.5, 0.00922156/step Wall: 48297.5, 0.00922156/step, 15.6395 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43894500 1907.9046 10404.2993 6908.4501 100.7591 -81479.1090 560.4668 0.0000 0.0000 24238.2902 -37358.9389 308.0233 -61597.2291 -37180.7636 309.5592 -447.6041 -403.5854 350044.8487 -13.0696 -13.0189 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 683.206 209.931 -6.65056 209.931 -282.17 -165.208 -6.65056 -165.208 119.59 GPRESSURE: 43895000 578.01 295.032 25.1631 252.944 -209.04 -28.0967 -22.9491 -143.356 227.109 PRESSAVG: 43895000 -60.14 -0.291548 -33.7405 -0.291548 33.0592 26.7484 -33.7405 26.7484 -15.9665 GPRESSAVG: 43895000 -61.0931 -0.545877 -33.4743 2.46767 34.0338 27.4493 -33.5231 27.6881 -14.9235 TIMING: 43895000 CPU: 48302.2, 0.00929601/step Wall: 48302.2, 0.00929601/step, 15.7645 hours remaining, 3901.785156 MB of memory 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 1904.3807 10433.7023 6839.9380 90.9779 -81631.1407 859.9406 0.0000 0.0000 24330.7676 -37171.4335 309.1986 -61502.2011 -37000.5968 309.2866 173.5423 198.6932 351507.7792 -14.3491 -13.9943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43895000 LDB: ============= START OF LOAD BALANCING ============== 48307.4 LDB: ============== END OF LOAD BALANCING =============== 48307.4 LDB: =============== DONE WITH MIGRATION ================ 48307.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48307.8 LDB: Largest compute 3083 load 0.043483 is 13.3% of average load 0.327007 LDB: Average compute 0.011186 is 3.4% of average load 0.327007 LDB: TIME 48307.8 LOAD: AVG 0.327007 MAX 0.355684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48307.8 LOAD: AVG 0.327007 MAX 0.355684 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48307.8 LOAD: AVG 0.327007 MAX 0.344448 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48307.8 LDB: =============== DONE WITH MIGRATION ================ 48307.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43895500 80.1964 -219.105 -250.063 -219.105 -682.263 224.908 -250.063 224.908 -619.776 GPRESSURE: 43895500 53.2358 -153.582 -224.427 -247.672 -626.162 306.438 -198.459 175.16 -564.237 PRESSAVG: 43895500 3.22687 0.104226 -36.7091 0.104226 -48.135 29.108 -36.7091 29.108 6.21534 GPRESSAVG: 43895500 2.92739 1.89009 -37.2007 -1.33403 -49.7524 28.9375 -35.0851 30.6147 5.92618 TIMING: 43895500 CPU: 48306.8, 0.00926449/step Wall: 48306.8, 0.00926449/step, 15.7097 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43895500 1873.3410 10492.2857 6950.8720 99.3003 -81123.1859 401.1458 0.0000 0.0000 24283.0883 -37023.1529 308.5926 -61306.2411 -36858.9770 309.9696 -407.2809 -379.0546 352118.4927 -12.8976 -13.6329 PRESSURE: 43896000 225.587 471.239 7.07707 471.239 206.352 132.199 7.07707 132.199 9.01284 GPRESSURE: 43896000 288.277 360.489 -83.3944 239.036 235.186 108.336 2.22573 116.205 12.4545 PRESSAVG: 43896000 73.4634 -53.3593 25.2761 -53.3593 -74.2613 50.6341 25.2761 50.6341 -8.5252 GPRESSAVG: 43896000 73.588 -53.369 24.5619 -54.2658 -75.6399 52.6043 27.1563 50.6211 -8.81795 TIMING: 43896000 CPU: 48311.4, 0.00926295/step Wall: 48311.4, 0.00926295/step, 15.7058 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43896000 1867.7645 10386.8948 6907.0056 93.7590 -81475.6378 723.5961 0.0000 0.0000 24423.8196 -37072.7981 310.3811 -61496.6178 -36892.8336 310.6676 146.9840 178.6391 349687.1042 -3.1077 -3.6233 PRESSURE: 43896500 -281.819 249.704 -5.63162 249.704 -6.12027 -228.522 -5.63162 -228.522 164.741 GPRESSURE: 43896500 -259.94 191.335 -95.8312 62.7229 -145.597 -411.375 -77.3635 -187.29 334.863 PRESSAVG: 43896500 15.1594 9.45696 -25.2043 9.45696 -31.9318 -36.5413 -25.2043 -36.5413 -24.0602 GPRESSAVG: 43896500 16.8431 7.37099 -23.5312 9.9042 -33.516 -36.917 -27.3111 -37.837 -25.2884 TIMING: 43896500 CPU: 48316.1, 0.00930008/step Wall: 48316.1, 0.00930008/step, 15.7675 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43896500 1896.5209 10400.3947 6903.8496 86.4741 -81157.2499 384.0873 0.0000 0.0000 24320.7844 -37165.1389 309.0717 -61485.9233 -36976.8575 309.7242 -41.0663 -23.5578 350951.5729 -13.6109 -13.9871 LDB: ============= START OF LOAD BALANCING ============== 48322.2 LDB: ============== END OF LOAD BALANCING =============== 48322.2 LDB: =============== DONE WITH MIGRATION ================ 48322.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48322.6 LDB: Largest compute 590 load 0.043493 is 13.2% of average load 0.329588 LDB: Average compute 0.011231 is 3.4% of average load 0.329588 LDB: TIME 48322.6 LOAD: AVG 0.329588 MAX 0.356135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48322.6 LOAD: AVG 0.329588 MAX 0.356135 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48322.6 LOAD: AVG 0.329588 MAX 0.347117 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48322.6 LDB: =============== DONE WITH MIGRATION ================ 48322.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43897000 -366.227 204.552 -6.20935 204.552 -59.7491 -175.224 -6.20935 -175.224 40.0509 GPRESSURE: 43897000 -221.172 21.8588 -104.678 168.806 -24.6925 -231.327 41.6796 -130.53 -76.5325 PRESSAVG: 43897000 60.6059 24.5116 0.00879394 24.5116 3.26016 -1.88417 0.00879392 -1.88417 -3.83627 GPRESSAVG: 43897000 59.2551 24.6158 -1.21374 24.206 2.85025 -2.36357 1.2052 -1.08792 -4.11958 TIMING: 43897000 CPU: 48320.7, 0.00927754/step Wall: 48320.7, 0.00927754/step, 15.728 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43897000 1914.9742 10432.0856 6922.6886 97.3916 -81476.6444 669.1178 0.0000 0.0000 24387.3752 -37053.0115 309.9179 -61440.3867 -36880.3976 310.6188 -128.6419 -107.4657 350431.2718 20.0099 19.3286 PRESSURE: 43897500 467.204 -6.32146 356.162 -6.32146 86.0148 -221.958 356.162 -221.958 842.393 GPRESSURE: 43897500 537.153 -66.6721 450.292 8.93773 86.8658 -259.692 309.031 -143.993 888.29 PRESSAVG: 43897500 12.9612 -14.6093 12.2996 -14.6093 18.1092 -2.28477 12.2996 -2.28477 10.4942 GPRESSAVG: 43897500 12.5121 -14.1627 11.9179 -15.501 18.2226 -3.15799 10.2242 -2.69563 11.4147 TIMING: 43897500 CPU: 48325.4, 0.00932286/step Wall: 48325.4, 0.00932286/step, 15.8035 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43897500 1845.7218 10385.3261 6940.8987 88.7302 -81561.8726 800.3692 0.0000 0.0000 24235.1795 -37265.6472 307.9838 -61500.8267 -37089.3280 309.2637 465.2040 504.1029 350286.4983 13.8548 14.0498 PRESSURE: 43898000 289.328 -178.948 110.32 -178.948 278.118 -26.3323 110.32 -26.3323 -262.166 GPRESSURE: 43898000 312.953 -164.686 48.695 -215.248 218.602 12.2677 146.849 68.8344 -208.469 PRESSAVG: 43898000 76.7459 -83.9764 26.5507 -83.9764 -92.7027 22.1045 26.5507 22.1045 -17.1887 GPRESSAVG: 43898000 77.7873 -82.8312 25.54 -84.1167 -94.2805 23.7671 26.3116 21.0224 -17.3611 TIMING: 43898000 CPU: 48330, 0.00934255/step Wall: 48330, 0.00934255/step, 15.8356 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43898000 1915.8028 10421.7250 6952.3975 92.3200 -81870.0231 862.4301 0.0000 0.0000 24293.3072 -37332.0405 308.7225 -61625.3477 -37155.3957 309.1771 101.7601 107.6954 349514.5452 -11.0485 -11.2848 PRESSURE: 43898500 332.543 -78.5827 -177.873 -78.5827 140.007 -24.0569 -177.873 -24.0569 37.5063 GPRESSURE: 43898500 458.118 74.33 -241.758 -227.231 285.589 19.4314 -48.027 21.3873 -177.605 PRESSAVG: 43898500 3.03588 -13.3386 27.539 -13.3386 7.55622 56.6076 27.539 56.6076 -46.4746 GPRESSAVG: 43898500 3.53326 -13.9956 27.3204 -14.6865 6.28533 55.7359 28.1961 57.2178 -47.309 TIMING: 43898500 CPU: 48334.7, 0.00931865/step Wall: 48334.7, 0.00931865/step, 15.7938 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43898500 1849.9865 10412.8783 6857.9606 104.2162 -81577.9765 682.2997 0.0000 0.0000 24331.5519 -37339.0834 309.2085 -61670.6353 -37157.0720 308.3842 170.0185 188.7005 349795.9319 -11.9608 -12.4968 LDB: ============= START OF LOAD BALANCING ============== 48337.2 LDB: ============== END OF LOAD BALANCING =============== 48337.2 LDB: =============== DONE WITH MIGRATION ================ 48337.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48337.5 LDB: Largest compute 1184 load 0.040740 is 12.3% of average load 0.330216 LDB: Average compute 0.011247 is 3.4% of average load 0.330216 LDB: TIME 48337.5 LOAD: AVG 0.330216 MAX 0.355984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48337.5 LOAD: AVG 0.330216 MAX 0.355984 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48337.6 LOAD: AVG 0.330216 MAX 0.347811 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48337.6 LDB: =============== DONE WITH MIGRATION ================ 48337.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43899000 19.529 323.673 -110.277 323.673 -104.833 509.951 -110.277 509.951 -155.978 GPRESSURE: 43899000 68.6162 216.928 -105.325 108.62 -91.5199 326.378 -61.9362 561.357 -195.154 PRESSAVG: 43899000 -17.7794 -31.3544 17.692 -31.3544 29.8369 36.6687 17.692 36.6687 12.1289 GPRESSAVG: 43899000 -19.9035 -31.8013 15.0085 -31.3848 31.5497 35.9096 16.0998 37.2401 12.4374 TIMING: 43899000 CPU: 48339.4, 0.00933599/step Wall: 48339.4, 0.00933599/step, 15.8219 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43899000 1974.8652 10469.2837 6905.8934 98.9907 -81633.0631 639.0096 0.0000 0.0000 24308.4545 -37236.5660 308.9150 -61545.0205 -37069.7904 310.1250 -80.4271 -72.6860 348488.4600 8.0622 8.0279 PRESSURE: 43899500 228.153 271.935 -58.2398 271.935 245.481 -432.132 -58.2398 -432.132 -89.1149 GPRESSURE: 43899500 199.361 252.955 12.1002 -37.802 325.179 -369.395 75.3823 -566.858 -91.6788 PRESSAVG: 43899500 9.12272 46.971 -35.9501 46.971 0.947848 -29.2839 -35.9501 -29.2839 5.93518 GPRESSAVG: 43899500 9.44148 44.4889 -37.1164 47.8622 0.135411 -27.5172 -35.4761 -30.981 7.75259 TIMING: 43899500 CPU: 48344, 0.00933371/step Wall: 48344, 0.00933371/step, 15.8167 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43899500 1920.4220 10537.9799 6907.4430 93.2514 -81807.6081 709.9927 0.0000 0.0000 24374.9499 -37263.5692 309.7600 -61638.5191 -37093.0851 310.4815 128.1730 144.2870 349274.4696 5.3353 5.7765 WRITING COORDINATES TO DCD FILE AT STEP 43900000 WRITING COORDINATES TO RESTART FILE AT STEP 43900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43900000 310.305 96.102 162.144 96.102 -46.9305 -110.054 162.144 -110.054 -181.15 GPRESSURE: 43900000 210.82 137.943 221.234 301.611 171.031 -110.666 200.237 -171.864 -245.118 PRESSAVG: 43900000 -1.95689 -26.388 -16.3723 -26.388 -21.7628 13.6625 -16.3723 13.6625 -16.2431 GPRESSAVG: 43900000 -1.05256 -25.4777 -15.1378 -26.5518 -21.708 16.3802 -16.9416 13.6125 -15.1332 TIMING: 43900000 CPU: 48348.7, 0.00938719/step Wall: 48348.7, 0.0093872/step, 15.9061 hours remaining, 3901.785156 MB of memory 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 1885.5919 10573.8629 6910.2006 93.8866 -81714.7863 659.9956 0.0000 0.0000 24345.6670 -37245.5816 309.3879 -61591.2487 -37073.5974 310.3827 27.4082 45.5774 350169.2026 -13.3209 -12.6313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43900000 LDB: ============= START OF LOAD BALANCING ============== 48352.1 LDB: ============== END OF LOAD BALANCING =============== 48352.1 LDB: =============== DONE WITH MIGRATION ================ 48352.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48352.5 LDB: Largest compute 238 load 0.040900 is 12.4% of average load 0.329867 LDB: Average compute 0.011249 is 3.4% of average load 0.329867 LDB: TIME 48352.5 LOAD: AVG 0.329867 MAX 0.361579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48352.5 LOAD: AVG 0.329867 MAX 0.361579 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48352.5 LOAD: AVG 0.329867 MAX 0.347756 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48352.5 LDB: =============== DONE WITH MIGRATION ================ 48352.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43900500 246.954 65.2678 467.515 65.2678 -1.61302 -47.06 467.515 -47.06 407.317 GPRESSURE: 43900500 223.424 143.983 446.158 -19.0412 91.9508 2.36379 467.62 -17.9291 380.444 PRESSAVG: 43900500 -24.6058 -15.0558 26.309 -15.0558 11.0024 -18.4562 26.309 -18.4562 -8.84645 GPRESSAVG: 43900500 -24.5538 -14.8585 25.7036 -17.583 10.4238 -20.2734 27.2213 -19.0426 -8.00214 TIMING: 43900500 CPU: 48353.4, 0.00938022/step Wall: 48353.4, 0.00938022/step, 15.893 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43900500 1890.2361 10380.5270 6927.8779 87.4854 -81605.1865 467.7162 0.0000 0.0000 24385.9221 -37465.4218 309.8995 -61851.3439 -37284.0054 309.2140 217.5529 231.9397 349833.6124 -7.4833 -7.3774 PRESSURE: 43901000 155.177 80.6894 229.672 80.6894 -415.623 29.8595 229.672 29.8595 121.269 GPRESSURE: 43901000 140.5 9.01944 160.732 291.817 -306.082 -77.6626 240.142 48.7061 106.694 PRESSAVG: 43901000 28.8079 -48.0396 26.3029 -48.0396 -25.5827 -9.43183 26.3029 -9.43183 -10.0664 GPRESSAVG: 43901000 31.153 -50.3926 26.0892 -44.9612 -25.1259 -9.83223 24.7901 -9.56889 -12.3927 TIMING: 43901000 CPU: 48358.1, 0.0094055/step Wall: 48358.1, 0.0094055/step, 15.9345 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43901000 1890.6761 10440.8072 6843.2537 78.2727 -81669.0597 660.7821 0.0000 0.0000 24325.3185 -37429.9494 309.1293 -61755.2679 -37246.8574 308.9605 -46.3924 -19.6292 349221.6656 -2.2804 -2.1219 PRESSURE: 43901500 -11.0267 45.3118 -81.969 45.3118 177.668 105.053 -81.969 105.053 -217.178 GPRESSURE: 43901500 35.0535 -151.327 -139.71 96.3425 148.738 140.497 32.5868 -112.05 -169.599 PRESSAVG: 43901500 39.1207 -40.5262 10.0067 -40.5262 -24.1439 17.8392 10.0067 17.8392 12.4948 GPRESSAVG: 43901500 38.1457 -39.0428 11.3468 -40.3929 -24.4952 18.5055 9.3617 15.3087 12.1282 TIMING: 43901500 CPU: 48362.8, 0.00929556/step Wall: 48362.8, 0.00929556/step, 15.7469 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43901500 1892.9051 10381.2048 6852.9556 79.7411 -81468.4684 684.6433 0.0000 0.0000 24252.2461 -37324.7723 308.2007 -61577.0184 -37151.6570 308.1966 -16.8456 4.7309 350419.5451 9.1572 8.5929 LDB: ============= START OF LOAD BALANCING ============== 48367.1 LDB: ============== END OF LOAD BALANCING =============== 48367.1 LDB: =============== DONE WITH MIGRATION ================ 48367.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48367.5 LDB: Largest compute 3083 load 0.042055 is 12.7% of average load 0.329936 LDB: Average compute 0.011268 is 3.4% of average load 0.329936 LDB: TIME 48367.5 LOAD: AVG 0.329936 MAX 0.355802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48367.5 LOAD: AVG 0.329936 MAX 0.355802 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48367.5 LOAD: AVG 0.329936 MAX 0.347757 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48367.5 LDB: =============== DONE WITH MIGRATION ================ 48367.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43902000 219.527 -109.385 34.7726 -109.385 508.687 -190.345 34.7726 -190.345 185.905 GPRESSURE: 43902000 246.009 -271.855 122.432 54.1553 507.415 -280.718 -3.10511 -11.7012 236.095 PRESSAVG: 43902000 -12.3348 -23.3139 -13.3104 -23.3139 -20.3052 -51.5638 -13.3104 -51.5638 -17.1294 GPRESSAVG: 43902000 -13.317 -24.3174 -13.7717 -24.4009 -20.9796 -52.0641 -13.5854 -50.4651 -17.7445 TIMING: 43902000 CPU: 48367.4, 0.00933503/step Wall: 48367.4, 0.00933503/step, 15.8125 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43902000 1842.5143 10388.5873 6885.2749 93.9037 -81638.8939 727.1532 0.0000 0.0000 24231.1809 -37470.2795 307.9330 -61701.4604 -37305.5303 308.7414 304.7067 329.8399 350113.8289 -16.5898 -17.3470 PRESSURE: 43902500 257.267 -344.096 -64.0652 -344.096 481.397 5.65462 -64.0652 5.65462 263.184 GPRESSURE: 43902500 272.927 -207.417 -140.955 -317.062 442.574 -100.06 -50.1298 16.8426 267.773 PRESSAVG: 43902500 -24.7358 58.3848 4.13554 58.3848 36.5195 0.927184 4.13554 0.927184 23.2502 GPRESSAVG: 43902500 -22.0717 58.0872 3.48521 58.7706 37.6621 0.090579 3.17866 3.03094 21.7879 TIMING: 43902500 CPU: 48372.1, 0.00931408/step Wall: 48372.1, 0.00931408/step, 15.7757 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43902500 1941.3898 10352.2409 6923.4477 88.2340 -81288.5583 589.8966 0.0000 0.0000 24189.4896 -37203.8598 307.4032 -61393.3494 -37014.9496 308.6941 333.9493 327.7580 350213.4534 11.6780 12.4595 PRESSURE: 43903000 -345.292 -323.956 267.375 -323.956 147.456 -263.331 267.375 -263.331 412.234 GPRESSURE: 43903000 -390.785 -334.509 153.128 -131.125 182.342 -231.668 286.249 -419.139 497.251 PRESSAVG: 43903000 8.5272 -32.5804 -44.7557 -32.5804 -21.2527 31.3762 -44.7557 31.3762 -19.2217 GPRESSAVG: 43903000 7.8592 -32.139 -45.3241 -32.1872 -21.0371 32.793 -42.4779 31.1035 -18.2485 TIMING: 43903000 CPU: 48376.8, 0.00934024/step Wall: 48376.8, 0.00934024/step, 15.8187 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43903000 1913.0421 10448.8646 6936.2154 84.0146 -81689.3208 750.3363 0.0000 0.0000 24300.9671 -37255.8807 308.8199 -61556.8478 -37079.0421 309.0259 71.4660 96.2692 351240.6599 -10.6491 -10.4755 LDB: ============= START OF LOAD BALANCING ============== 48382 LDB: ============== END OF LOAD BALANCING =============== 48382 LDB: =============== DONE WITH MIGRATION ================ 48382 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48382.4 LDB: Largest compute 3083 load 0.042458 is 12.9% of average load 0.329052 LDB: Average compute 0.011210 is 3.4% of average load 0.329052 LDB: TIME 48382.4 LOAD: AVG 0.329052 MAX 0.354271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48382.4 LOAD: AVG 0.329052 MAX 0.354271 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48382.4 LOAD: AVG 0.329052 MAX 0.346827 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48382.4 LDB: =============== DONE WITH MIGRATION ================ 48382.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43903500 77.5844 -37.3511 -10.0821 -37.3511 -205.509 189.623 -10.0821 189.623 291.669 GPRESSURE: 43903500 52.3297 -225.948 -5.92118 180.739 -122.323 128.432 133.378 -107.338 283.043 PRESSAVG: 43903500 9.25195 -6.63433 15.9756 -6.63433 -30.7395 3.0767 15.9756 3.0767 -8.394 GPRESSAVG: 43903500 11.2731 -6.98607 16.2338 -5.45765 -31.0072 3.82969 15.6769 3.39305 -8.71769 TIMING: 43903500 CPU: 48381.5, 0.00936839/step Wall: 48381.5, 0.00936839/step, 15.8651 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43903500 1927.5926 10476.8645 6859.1637 86.2492 -81547.6470 684.1664 0.0000 0.0000 24493.0383 -37020.5725 311.2607 -61513.6107 -36843.8522 309.3107 54.5813 71.0164 350405.2397 -9.9605 -9.4839 PRESSURE: 43904000 -244.336 -171.695 150.653 -171.695 -185.166 165.126 150.653 165.126 -695.566 GPRESSURE: 43904000 -289.834 -223.975 156.823 -2.46754 -188.718 154.206 122.392 280.826 -574.914 PRESSAVG: 43904000 66.9386 69.206 -11.8006 69.206 -37.8639 21.8582 -11.8006 21.8582 18.3225 GPRESSAVG: 43904000 65.1845 68.8249 -11.6065 69.7495 -38.0149 21.1895 -10.8549 22.0174 17.0863 TIMING: 43904000 CPU: 48386.1, 0.00932846/step Wall: 48386.1, 0.00932846/step, 15.7962 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43904000 1924.0222 10523.2823 6901.7271 92.5430 -81110.3847 450.0563 0.0000 0.0000 24402.9464 -36815.8074 310.1158 -61218.7538 -36642.3723 311.2820 -375.0228 -351.1557 352043.9207 15.7990 14.7520 PRESSURE: 43904500 -528.063 -140.879 -315.238 -140.879 -378.49 47.4602 -315.238 47.4602 -427.907 GPRESSURE: 43904500 -476.66 -114.75 -333.228 -2.05356 -449.571 -50.3148 -246.681 61.6529 -288.647 PRESSAVG: 43904500 2.74138 4.13974 1.37807 4.13974 -15.389 20.3894 1.37807 20.3894 -12.1841 GPRESSAVG: 43904500 2.50213 5.8348 -0.187302 1.62201 -13.4088 20.6422 0.725394 20.0062 -13.4187 TIMING: 43904500 CPU: 48390.8, 0.00934824/step Wall: 48390.8, 0.00934824/step, 15.8284 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43904500 1841.9448 10435.6182 6904.2638 94.7020 -81346.7549 505.0367 0.0000 0.0000 24642.0310 -36923.1583 313.1541 -61565.1893 -36737.1421 311.6047 -444.8198 -404.9592 350582.6811 -8.2772 -8.1084 LDB: ============= START OF LOAD BALANCING ============== 48397 LDB: ============== END OF LOAD BALANCING =============== 48397 LDB: =============== DONE WITH MIGRATION ================ 48397 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48397.4 LDB: Largest compute 304 load 0.041313 is 12.5% of average load 0.330549 LDB: Average compute 0.011233 is 3.4% of average load 0.330549 LDB: TIME 48397.4 LOAD: AVG 0.330549 MAX 0.358774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48397.4 LOAD: AVG 0.330549 MAX 0.358774 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48397.4 LOAD: AVG 0.330549 MAX 0.348499 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48397.4 LDB: =============== DONE WITH MIGRATION ================ 48397.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43905000 WRITING COORDINATES TO RESTART FILE AT STEP 43905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43905000 -252.265 -254.198 -274.812 -254.198 39.4972 0.455754 -274.812 0.455754 70.1447 GPRESSURE: 43905000 -294.995 -370.729 -232.098 -257.865 141.308 72.8696 -133.712 -128.522 86.0061 PRESSAVG: 43905000 -37.6154 -7.51445 -42.0342 -7.51445 -13.9012 48.7388 -42.0342 48.7388 7.43439 GPRESSAVG: 43905000 -37.3962 -7.34673 -40.9389 -11.4865 -13.6171 48.6703 -41.3028 47.9709 8.46294 TIMING: 43905000 CPU: 48395.6, 0.00953532/step Wall: 48395.6, 0.00953532/step, 16.1438 hours remaining, 3901.785156 MB of memory 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 1880.0462 10451.5346 6917.7273 81.7341 -81272.9744 579.7419 0.0000 0.0000 24581.3914 -36780.7990 312.3835 -61362.1904 -36596.3874 311.5515 -47.5410 -22.5605 349663.4445 -14.6941 -14.1835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43905000 PRESSURE: 43905500 -58.017 -2.01073 127.726 -2.01073 -331.652 -543.977 127.726 -543.977 -443.017 GPRESSURE: 43905500 -158.917 43.1591 66.0737 -10.1096 -152.314 -449.148 -3.82178 -228.534 -484.377 PRESSAVG: 43905500 30.7156 -57.8574 1.36337 -57.8574 -58.2801 -4.78393 1.36337 -4.78393 -17.8786 GPRESSAVG: 43905500 31.4033 -57.5212 -0.931566 -58.1381 -56.9902 -5.87785 3.82685 -2.55652 -18.1496 TIMING: 43905500 CPU: 48400.2, 0.00932282/step Wall: 48400.2, 0.00932282/step, 15.7828 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43905500 1920.8487 10586.1690 6880.9858 89.7826 -81555.6189 637.1430 0.0000 0.0000 24673.8675 -36766.8223 313.5587 -61440.6898 -36589.3161 311.6434 -277.5618 -265.2026 350317.8718 -15.1477 -14.5788 PRESSURE: 43906000 -681.522 250.224 167.785 250.224 -74.7311 -19.2788 167.785 -19.2788 -109.865 GPRESSURE: 43906000 -492.447 148.464 58.9533 274.46 -180.157 15.988 231.818 -63.5331 -178.796 PRESSAVG: 43906000 46.0049 96.9698 -7.16428 96.9698 -32.8487 -38.9525 -7.16428 -38.9525 -11.5374 GPRESSAVG: 43906000 45.5773 95.1388 -6.18062 96.6863 -33.6248 -38.5881 -7.78153 -39.6754 -10.2875 TIMING: 43906000 CPU: 48404.9, 0.00934359/step Wall: 48404.9, 0.00934359/step, 15.8166 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43906000 1938.8577 10478.8903 6916.1116 89.1154 -81152.6641 441.1024 0.0000 0.0000 24652.9580 -36635.6285 313.2930 -61288.5865 -36451.0796 312.4393 -288.7062 -283.7997 350827.4135 0.5396 0.5550 PRESSURE: 43906500 -394.892 -88.629 62.228 -88.629 -120.632 262.286 62.228 262.286 -43.7903 GPRESSURE: 43906500 -426.277 37.2026 181.496 -47.7949 -97.4603 278.7 4.13803 173.316 -19.2563 PRESSAVG: 43906500 -23.0163 45.776 19.7875 45.776 -46.0896 13.1661 19.7875 13.1661 -7.38824 GPRESSAVG: 43906500 -24.8839 44.7277 21.9426 47.1161 -45.468 13.3752 17.8212 13.7562 -7.69098 TIMING: 43906500 CPU: 48409.6, 0.00939845/step Wall: 48409.6, 0.00939845/step, 15.9082 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43906500 1880.5304 10423.6426 6950.7792 90.7679 -81135.6914 434.6902 0.0000 0.0000 24366.3870 -36988.8941 309.6512 -61355.2812 -36808.0160 310.2521 -186.4382 -180.9979 350090.8762 -25.4980 -26.0143 LDB: ============= START OF LOAD BALANCING ============== 48412.1 LDB: ============== END OF LOAD BALANCING =============== 48412.1 LDB: =============== DONE WITH MIGRATION ================ 48412.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48412.4 LDB: Largest compute 454 load 0.043691 is 13.3% of average load 0.329677 LDB: Average compute 0.011228 is 3.4% of average load 0.329677 LDB: TIME 48412.5 LOAD: AVG 0.329677 MAX 0.375171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48412.5 LOAD: AVG 0.329677 MAX 0.375171 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48412.5 LOAD: AVG 0.329677 MAX 0.347607 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48412.5 LDB: =============== DONE WITH MIGRATION ================ 48412.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43907000 -262.955 -94.5598 -183.55 -94.5598 230.634 -436.555 -183.55 -436.555 -579.013 GPRESSURE: 43907000 -299.22 10.8889 58.8447 -39.5749 283.039 -409.955 -230.582 -375.603 -546.601 PRESSAVG: 43907000 25.0491 -21.6282 -31.9525 -21.6282 -11.4773 30.527 -31.9525 30.527 29.6501 GPRESSAVG: 43907000 25.9507 -19.7094 -33.3511 -22.2258 -11.3007 30.948 -34.0294 30.2371 29.7076 TIMING: 43907000 CPU: 48414.3, 0.00937862/step Wall: 48414.3, 0.00937862/step, 15.8733 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43907000 1923.6996 10431.7242 6971.3464 103.0086 -81320.4083 520.1755 0.0000 0.0000 24601.5431 -36768.9110 312.6396 -61370.4541 -36593.7963 310.3599 -203.7777 -187.5939 349509.6741 14.4073 14.7859 PRESSURE: 43907500 116.531 419.935 -18.4892 419.935 712.439 70.153 -18.4892 70.153 134.671 GPRESSURE: 43907500 85.2281 199.019 -128.836 400.43 696.122 -50.8842 -93.5717 121.333 226.047 PRESSAVG: 43907500 51.7147 -39.4331 -20.8091 -39.4331 -30.6762 20.708 -20.8091 20.708 8.59836 GPRESSAVG: 43907500 50.5082 -40.2421 -20.5386 -41.6584 -29.3661 20.3762 -21.1302 18.432 9.16426 TIMING: 43907500 CPU: 48419, 0.00938867/step Wall: 48419, 0.00938867/step, 15.889 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43907500 1915.8015 10570.7708 6834.1533 86.6947 -81433.4203 707.2068 0.0000 0.0000 24455.3906 -36863.4026 310.7823 -61318.7932 -36689.3666 311.5059 321.2135 335.7992 349351.2573 9.8789 10.1021 PRESSURE: 43908000 -212.695 64.5499 -76.5486 64.5499 -90.7504 114.421 -76.5486 114.421 -368.338 GPRESSURE: 43908000 -170.747 110.872 -29.2198 13.7104 -76.5639 134.797 22.9922 140.299 -423.601 PRESSAVG: 43908000 -31.5981 -18.0971 -30.0047 -18.0971 14.357 -68.9368 -30.0047 -68.9368 -10.5862 GPRESSAVG: 43908000 -30.9906 -18.5023 -27.8684 -19.7216 14.6667 -70.3289 -30.1618 -67.0431 -9.40731 TIMING: 43908000 CPU: 48423.6, 0.00934517/step Wall: 48423.6, 0.00934517/step, 15.8141 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43908000 1883.7829 10583.0690 6867.0527 95.4651 -81290.4259 455.2088 0.0000 0.0000 24376.6083 -37029.2390 309.7811 -61405.8473 -36859.9774 310.1176 -223.9278 -223.6375 350569.6575 -9.2758 -8.5771 LDB: ============= START OF LOAD BALANCING ============== 48427.1 LDB: ============== END OF LOAD BALANCING =============== 48427.1 LDB: =============== DONE WITH MIGRATION ================ 48427.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48427.4 LDB: Largest compute 3083 load 0.042506 is 13.0% of average load 0.327146 LDB: Average compute 0.011167 is 3.4% of average load 0.327146 LDB: TIME 48427.4 LOAD: AVG 0.327146 MAX 0.352465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48427.4 LOAD: AVG 0.327146 MAX 0.352465 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48427.4 LOAD: AVG 0.327146 MAX 0.344747 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48427.4 LDB: =============== DONE WITH MIGRATION ================ 48427.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43908500 -255.983 39.5963 8.80252 39.5963 22.0676 37.8545 8.80252 37.8545 156.762 GPRESSURE: 43908500 -135.364 -104.48 -49.0913 61.4211 -49.0636 111.534 -73.9456 -91.6766 208.141 PRESSAVG: 43908500 -58.9571 -4.12091 5.30007 -4.12091 71.9515 4.76454 5.30007 4.76454 18.5886 GPRESSAVG: 43908500 -58.078 -2.40242 5.82621 -3.20855 70.7427 5.64106 5.0978 6.83551 18.4238 TIMING: 43908500 CPU: 48428.3, 0.00932141/step Wall: 48428.3, 0.00932141/step, 15.7726 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43908500 1941.9108 10461.0980 6877.6210 87.9380 -81247.2768 584.8557 0.0000 0.0000 24435.8413 -36858.0120 310.5339 -61293.8533 -36678.1839 310.3163 -25.7179 7.9045 351047.5478 10.5277 10.3628 PRESSURE: 43909000 -282.454 -95.368 -213.51 -95.368 -19.4266 -229.643 -213.51 -229.643 -15.0074 GPRESSURE: 43909000 -262.991 -55.0457 -214.177 -47.154 -84.7232 -83.0664 -302.185 -47.8619 17.8689 PRESSAVG: 43909000 30.793 -15.7464 12.055 -15.7464 -28.0967 9.58187 12.055 9.58187 -16.1294 GPRESSAVG: 43909000 29.8065 -15.1154 11.8149 -15.7516 -29.2053 10.2637 9.82074 7.77433 -16.0431 TIMING: 43909000 CPU: 48433, 0.00929062/step Wall: 48433, 0.00929062/step, 15.7192 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43909000 1910.0306 10471.9215 6852.5372 87.4717 -81395.5115 650.2316 0.0000 0.0000 24250.7867 -37172.5321 308.1822 -61423.3188 -36995.1060 309.8803 -105.6294 -109.9484 350665.2305 -4.4777 -5.1473 PRESSURE: 43909500 -204.469 45.0214 20.7901 45.0214 724.444 206.124 20.7901 206.124 1.3149 GPRESSURE: 43909500 -41.556 -73.0413 -52.8419 -61.6289 591.121 317.051 236.27 61.1362 98.0841 PRESSAVG: 43909500 62.432 2.09986 4.84946 2.09986 33.9604 -11.0296 4.84946 -11.0296 -1.88097 GPRESSAVG: 43909500 62.2542 0.787283 2.83212 3.14672 35.5987 -11.0773 4.22392 -11.6572 -2.24233 TIMING: 43909500 CPU: 48437.6, 0.0092938/step Wall: 48437.6, 0.0092938/step, 15.7233 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43909500 1928.1433 10341.3960 6944.2164 95.2876 -81300.2872 520.1839 0.0000 0.0000 24289.3871 -37181.6730 308.6727 -61471.0600 -37010.8075 309.8249 173.7635 215.8831 349809.3411 31.5038 31.8702 LDB: ============= START OF LOAD BALANCING ============== 48441.9 LDB: ============== END OF LOAD BALANCING =============== 48441.9 LDB: =============== DONE WITH MIGRATION ================ 48441.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48442.3 LDB: Largest compute 590 load 0.041775 is 12.7% of average load 0.330146 LDB: Average compute 0.011257 is 3.4% of average load 0.330146 LDB: TIME 48442.3 LOAD: AVG 0.330146 MAX 0.352558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48442.3 LOAD: AVG 0.330146 MAX 0.352558 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48442.3 LOAD: AVG 0.330146 MAX 0.348091 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48442.3 LDB: =============== DONE WITH MIGRATION ================ 48442.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43910000 -334.666 157.334 -33.1467 157.334 -15.1514 69.4244 -33.1467 69.4244 -435.78 GPRESSURE: 43910000 -438.915 236.004 -119.776 156.146 -76.4987 9.41788 -72.0607 130.66 -312.66 PRESSAVG: 43910000 47.2319 -11.4438 30.936 -11.4438 -51.2137 70.2464 30.936 70.2464 -16.8968 GPRESSAVG: 43910000 47.9888 -10.9732 30.654 -9.8414 -50.0672 69.5406 30.1326 68.0436 -16.5413 TIMING: 43910000 CPU: 48442.3, 0.00932967/step Wall: 48442.3, 0.00932967/step, 15.7827 hours remaining, 3901.785156 MB of memory 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 1929.5760 10418.3394 6867.2718 99.6253 -81559.9128 743.0816 0.0000 0.0000 24426.6322 -37075.3865 310.4168 -61502.0187 -36900.5325 309.9525 -261.8659 -276.0245 349802.5507 -6.9595 -6.2066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43910000 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: 43910500 71.3385 335.596 125.042 335.596 243.011 -264.934 125.042 -264.934 -295.503 GPRESSURE: 43910500 53.64 333.657 219.534 322.085 194.239 -211.184 138.065 -122.151 -183.249 PRESSAVG: 43910500 25.8249 -19.2499 30.3928 -19.2499 -41.5362 -19.8858 30.3928 -19.8858 -5.83026 GPRESSAVG: 43910500 27.1062 -19.8989 30.5932 -18.6817 -40.4154 -20.0692 29.5135 -19.4464 -5.55967 TIMING: 43910500 CPU: 48447, 0.00938123/step Wall: 48447, 0.00938123/step, 15.8686 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43910500 1901.7579 10454.3037 6888.1288 93.7648 -81735.2193 741.6470 0.0000 0.0000 24492.3284 -37163.2887 311.2517 -61655.6171 -36975.1117 310.3435 6.2820 21.5434 349934.8880 -7.1805 -6.2896 PRESSURE: 43911000 -96.9669 48.0725 34.1987 48.0725 -349.976 -132.564 34.1987 -132.564 605.599 GPRESSURE: 43911000 30.3788 138.473 78.5107 63.005 -363.04 -112.645 111.495 -153.065 556.825 PRESSAVG: 43911000 23.9283 -31.4101 32.6247 -31.4101 -13.7173 -20.7006 32.6247 -20.7006 -3.40752 GPRESSAVG: 43911000 24.4267 -32.1609 33.493 -31.6026 -12.6828 -21.0455 31.878 -20.029 -3.67149 TIMING: 43911000 CPU: 48451.6, 0.00929403/step Wall: 48451.6, 0.00929403/step, 15.7198 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43911000 1905.0786 10378.8202 6864.2279 78.2042 -81435.9441 602.8849 0.0000 0.0000 24350.8586 -37255.8698 309.4539 -61606.7284 -37084.7912 308.9456 52.8854 74.7211 350348.7997 2.2678 2.6908 LDB: ============= START OF LOAD BALANCING ============== 48456.9 LDB: ============== END OF LOAD BALANCING =============== 48456.9 LDB: =============== DONE WITH MIGRATION ================ 48456.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48457.3 LDB: Largest compute 898 load 0.043533 is 13.2% of average load 0.329077 LDB: Average compute 0.011221 is 3.4% of average load 0.329077 LDB: TIME 48457.3 LOAD: AVG 0.329077 MAX 0.362075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48457.3 LOAD: AVG 0.329077 MAX 0.362075 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48457.3 LOAD: AVG 0.329077 MAX 0.346907 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48457.3 LDB: =============== DONE WITH MIGRATION ================ 48457.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43911500 318.373 92.2472 -171.017 92.2472 205.321 202.271 -171.017 202.271 200.38 GPRESSURE: 43911500 354.414 -75.4103 -170.784 37.678 277.374 132.713 -362.512 284.778 171.614 PRESSAVG: 43911500 11.4385 -55.8957 -22.1063 -55.8957 -26.135 -46.0795 -22.1063 -46.0795 -6.69713 GPRESSAVG: 43911500 11.0108 -57.5794 -21.5478 -56.4887 -26.7791 -45.5631 -23.4039 -47.7342 -7.92544 TIMING: 43911500 CPU: 48456.3, 0.00937509/step Wall: 48456.3, 0.00937509/step, 15.8556 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43911500 1928.9274 10374.2305 6886.3125 78.6834 -81821.9596 731.6162 0.0000 0.0000 24380.1516 -37442.0380 309.8261 -61822.1896 -37259.4101 308.7894 241.3579 267.8005 350199.3188 -7.1312 -7.8979 PRESSURE: 43912000 30.7358 -17.7736 -21.4849 -17.7736 -268.671 64.3012 -21.4849 64.3012 -563.645 GPRESSURE: 43912000 -53.6114 49.3494 -158.593 -89.3168 -273.526 78.4413 80.2107 142.7 -443.207 PRESSAVG: 43912000 -9.30647 -32.9663 2.11792 -32.9663 51.9986 2.95976 2.11792 2.95976 36.1038 GPRESSAVG: 43912000 -9.60058 -32.0999 -0.834083 -35.03 52.6944 3.21492 3.64156 3.2144 36.8669 TIMING: 43912000 CPU: 48461, 0.00931833/step Wall: 48461, 0.00931833/step, 15.7583 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43912000 1847.1297 10416.4828 6899.4481 86.7093 -81471.3661 477.0408 0.0000 0.0000 24498.2418 -37246.3135 311.3268 -61744.5553 -37060.5330 309.5595 -267.1934 -256.7816 348887.6075 26.2653 26.6536 PRESSURE: 43912500 68.2192 -141.426 94.736 -141.426 8.2774 148.328 94.736 148.328 168.796 GPRESSURE: 43912500 -75.8385 -87.306 117.346 -179.408 106.609 -36.7813 81.1866 244.019 243.082 PRESSAVG: 43912500 18.5577 54.4722 -41.4436 54.4722 -28.1926 -24.9149 -41.4436 -24.9149 5.84181 GPRESSAVG: 43912500 17.2011 53.3824 -40.3561 56.2554 -28.9283 -25.9948 -42.5081 -23.0946 5.18828 TIMING: 43912500 CPU: 48465.6, 0.00927835/step Wall: 48465.6, 0.00927835/step, 15.6894 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43912500 1899.2531 10385.9240 6875.1663 101.1417 -81569.7886 653.6713 0.0000 0.0000 24449.8756 -37204.7565 310.7122 -61654.6322 -37030.2494 309.3816 81.7641 91.2841 348087.9362 -1.2644 -2.1796 LDB: ============= START OF LOAD BALANCING ============== 48471.8 LDB: ============== END OF LOAD BALANCING =============== 48471.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48471.8 LDB: ============= START OF LOAD BALANCING ============== 48472.1 LDB: Largest compute 590 load 0.041793 is 12.7% of average load 0.329590 LDB: Average compute 0.011216 is 3.4% of average load 0.329590 LDB: TIME 48472.2 LOAD: AVG 0.32959 MAX 0.366233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48472.2 LOAD: AVG 0.32959 MAX 0.366233 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48472.2 LOAD: AVG 0.32959 MAX 0.34719 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48472.2 LDB: =============== DONE WITH MIGRATION ================ 48472.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43913000 -0.786417 -2.76574 -80.7176 -2.76574 136.662 -31.0477 -80.7176 -31.0477 -240.262 GPRESSURE: 43913000 132.699 -157.487 -272.248 195.944 122.962 19.2357 -25.9932 -8.19016 -345.67 PRESSAVG: 43913000 -31.3758 0.115361 14.7388 0.115361 -27.37 30.0434 14.7388 30.0434 0.612381 GPRESSAVG: 43913000 -33.3003 2.63576 14.0342 1.74113 -26.3092 33.3682 15.8491 28.4835 3.60233 TIMING: 43913000 CPU: 48470.3, 0.00933423/step Wall: 48470.3, 0.00933423/step, 15.7826 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43913000 1890.2848 10433.5767 6803.9121 100.0335 -81291.6114 364.2683 0.0000 0.0000 24493.9249 -37205.6110 311.2720 -61699.5358 -37016.6182 310.0825 -34.7954 -30.0029 349427.4142 -19.3778 -18.6691 PRESSURE: 43913500 230.026 47.5983 162.576 47.5983 -20.6985 -362.076 162.576 -362.076 895.822 GPRESSURE: 43913500 289.556 -10.3464 224.282 146.986 33.7188 -367.645 79.3 -347.047 750.192 PRESSAVG: 43913500 -5.92218 56.0747 17.4169 56.0747 -0.626263 -35.8466 17.4169 -35.8466 48.8839 GPRESSAVG: 43913500 -3.5806 55.4047 18.8802 55.9245 -0.166507 -37.6321 16.3679 -36.6462 47.5534 TIMING: 43913500 CPU: 48474.9, 0.00927841/step Wall: 48474.9, 0.00927841/step, 15.687 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43913500 1882.5491 10459.5489 6905.3256 89.5354 -81299.4233 607.2160 0.0000 0.0000 24460.1862 -36895.0621 310.8432 -61355.2484 -36717.1747 311.1620 368.3833 357.8222 348711.9712 14.1118 14.6021 PRESSURE: 43914000 -258.068 207.323 -269.251 207.323 166.231 72.3626 -269.251 72.3626 426.756 GPRESSURE: 43914000 -220.966 240.723 -158.514 49.1832 156.517 -103.049 -359.5 290.49 405.937 PRESSAVG: 43914000 70.8954 35.8829 41.8199 35.8829 7.88205 24.0704 41.8199 24.0704 17.3256 GPRESSAVG: 43914000 70.4586 37.5742 42.6183 35.6186 6.79761 23.2495 40.2181 23.8703 16.7835 TIMING: 43914000 CPU: 48479.5, 0.009283/step Wall: 48479.5, 0.009283/step, 15.6934 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43914000 1862.1125 10456.7125 6834.4788 90.5968 -81125.4550 520.5659 0.0000 0.0000 24390.4595 -36970.5290 309.9571 -61360.9884 -36791.6022 311.4349 111.6399 113.8293 351013.6053 32.0343 31.3466 PRESSURE: 43914500 352.289 -116.797 300.854 -116.797 -247.91 -52.37 300.854 -52.37 -12.3822 GPRESSURE: 43914500 345.109 -86.7147 162.75 -61.3085 -267.913 29.4442 280.612 -161.748 57.2977 PRESSAVG: 43914500 44.8548 -38.3012 5.82498 -38.3012 -25.6055 -54.3333 5.82498 -54.3333 37.4774 GPRESSAVG: 43914500 45.849 -38.4204 5.73658 -37.2877 -26.5397 -52.4883 7.92935 -56.2772 38.0967 TIMING: 43914500 CPU: 48484.2, 0.00933194/step Wall: 48484.2, 0.00933194/step, 15.7749 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43914500 1952.1838 10474.3511 6829.0205 90.8783 -81009.8839 416.2040 0.0000 0.0000 24356.3396 -36890.9067 309.5235 -61247.2462 -36719.7595 310.7998 30.6655 44.8312 349145.7528 18.9089 19.1353 LDB: ============= START OF LOAD BALANCING ============== 48486.7 LDB: ============== END OF LOAD BALANCING =============== 48486.7 LDB: =============== DONE WITH MIGRATION ================ 48486.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48487 LDB: Largest compute 3083 load 0.047590 is 14.4% of average load 0.329521 LDB: Average compute 0.011243 is 3.4% of average load 0.329521 LDB: TIME 48487 LOAD: AVG 0.329521 MAX 0.353229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48487 LOAD: AVG 0.329521 MAX 0.353229 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48487 LOAD: AVG 0.329521 MAX 0.347348 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48487 LDB: =============== DONE WITH MIGRATION ================ 48487.1 Info: useSync: 1 useProxySync: 0 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 -295.685 141.415 205.234 141.415 237.069 92.0114 205.234 92.0114 697.182 GPRESSURE: 43915000 -251.144 357.036 109.21 212.655 234.5 245.266 288.399 -6.60228 744.822 PRESSAVG: 43915000 64.8912 23.8466 39.5886 23.8466 4.79511 19.8469 39.5886 19.8469 5.85965 GPRESSAVG: 43915000 65.3103 22.4925 38.9972 23.8076 5.89843 18.464 39.3547 21.1848 6.14046 TIMING: 43915000 CPU: 48488.9, 0.00948203/step Wall: 48488.9, 0.00948203/step, 16.0273 hours remaining, 3901.785156 MB of memory 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 1847.0227 10445.3667 6839.4516 99.5740 -81253.0801 502.7654 0.0000 0.0000 24484.9801 -37033.9198 311.1583 -61518.8998 -36861.6609 311.1087 212.8550 242.7258 349802.8759 25.1820 25.7831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43915000 PRESSURE: 43915500 632.699 132.446 329.628 132.446 145.928 91.0435 329.628 91.0435 154.903 GPRESSURE: 43915500 567.181 -4.67544 235.19 127.115 187.629 208.348 397.31 44.3416 245.5 PRESSAVG: 43915500 46.9181 -9.11778 5.46233 -9.11778 -62.912 51.8854 5.46233 51.8854 22.3744 GPRESSAVG: 43915500 47.4759 -9.86374 7.12297 -10.1271 -62.883 54.0519 4.25276 51.0404 22.6209 TIMING: 43915500 CPU: 48493.6, 0.0092742/step Wall: 48493.6, 0.0092742/step, 15.6747 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43915500 1890.1272 10535.3615 6891.8428 88.5300 -81736.0963 853.5938 0.0000 0.0000 24423.8388 -37052.8022 310.3813 -61476.6410 -36877.0159 310.6534 311.1763 333.4369 349438.6794 2.1268 2.4046 PRESSURE: 43916000 -909.906 -249.121 189.202 -249.121 -209.881 -252.444 189.202 -252.444 -59.6482 GPRESSURE: 43916000 -899.551 -131.073 177.465 -293.906 -117.185 -246.367 268.398 -105.335 -118.221 PRESSAVG: 43916000 8.55927 -22.5901 44.2951 -22.5901 -9.0159 -7.28056 44.2951 -7.28056 28.9676 GPRESSAVG: 43916000 6.90775 -20.6362 43.2511 -25.6945 -9.11296 -8.39521 43.8208 -9.50297 29.9723 TIMING: 43916000 CPU: 48498.2, 0.00931123/step Wall: 48498.2, 0.00931123/step, 15.736 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43916000 1906.9854 10445.9439 6876.2552 90.5941 -81145.1636 560.2825 0.0000 0.0000 24519.6237 -36745.4788 311.5986 -61265.1025 -36555.5522 310.9830 -393.1452 -378.3190 349068.0784 9.5037 9.2557 LDB: ============= START OF LOAD BALANCING ============== 48501.6 LDB: ============== END OF LOAD BALANCING =============== 48501.6 LDB: =============== DONE WITH MIGRATION ================ 48501.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48502 LDB: Largest compute 3083 load 0.044570 is 13.5% of average load 0.329562 LDB: Average compute 0.011257 is 3.4% of average load 0.329562 LDB: TIME 48502 LOAD: AVG 0.329562 MAX 0.358491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48502 LOAD: AVG 0.329562 MAX 0.358491 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48502 LOAD: AVG 0.329562 MAX 0.3472 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48502 LDB: =============== DONE WITH MIGRATION ================ 48502 Info: useSync: 1 useProxySync: 0 PRESSURE: 43916500 -188.856 11.7609 174.438 11.7609 -124.916 -6.48415 174.438 -6.48415 436.995 GPRESSURE: 43916500 -154.385 55.9238 174.556 -77.4798 -85.592 -114.093 283.324 -91.8053 339.607 PRESSAVG: 43916500 -34.2802 66.7665 59.5137 66.7665 -49.2538 -54.3266 59.5137 -54.3266 -14.8897 GPRESSAVG: 43916500 -34.2715 67.1515 57.4289 68.5899 -51.1442 -54.6176 56.9341 -55.2737 -15.4875 TIMING: 43916500 CPU: 48502.9, 0.00933142/step Wall: 48502.9, 0.00933142/step, 15.7688 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43916500 1926.9800 10483.3212 6903.9710 100.5875 -81450.0458 709.8797 0.0000 0.0000 24443.8332 -36881.4732 310.6354 -61325.3064 -36714.0888 311.0266 41.0744 33.2098 350079.0154 -32.8079 -33.6344 PRESSURE: 43917000 -310.499 -21.2659 65.9336 -21.2659 -287.747 -182.133 65.9336 -182.133 -358.422 GPRESSURE: 43917000 -214.306 -137.01 106.801 -153.268 -292.264 -197.84 133.952 -269.247 -317.021 PRESSAVG: 43917000 -45.4421 27.8201 33.6508 27.8201 44.7182 -4.60336 33.6508 -4.60336 20.9759 GPRESSAVG: 43917000 -47.2448 27.9985 33.076 26.6714 45.6289 -4.83115 33.5685 -4.96182 20.8109 TIMING: 43917000 CPU: 48507.5, 0.00924637/step Wall: 48507.5, 0.00924637/step, 15.6238 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43917000 1937.8807 10481.6638 6916.6475 86.2984 -81282.2467 417.8496 0.0000 0.0000 24430.3861 -37011.5206 310.4645 -61441.9067 -36838.0008 310.4978 -318.8894 -274.5302 350745.3307 6.7507 6.3983 PRESSURE: 43917500 -568.628 56.0022 127.553 56.0022 202.213 42.2517 127.553 42.2517 -144.611 GPRESSURE: 43917500 -483.909 89.9255 -28.8974 -117.522 69.0261 76.5778 52.4403 390.283 -49.2618 PRESSAVG: 43917500 -20.0708 1.4745 15.2474 1.4745 30.0811 -55.142 15.2474 -55.142 1.66084 GPRESSAVG: 43917500 -21.3917 1.19179 13.8556 -0.350296 29.1511 -56.5005 15.3847 -55.7425 4.48044 TIMING: 43917500 CPU: 48512.2, 0.00928623/step Wall: 48512.2, 0.00928623/step, 15.6899 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43917500 1924.8648 10421.7576 6879.6548 87.5452 -81068.0955 445.5158 0.0000 0.0000 24323.9646 -36984.7926 309.1121 -61308.7572 -36810.8382 310.1562 -170.3422 -154.7149 350265.7760 3.8904 4.0799 LDB: ============= START OF LOAD BALANCING ============== 48516.5 LDB: ============== END OF LOAD BALANCING =============== 48516.5 LDB: =============== DONE WITH MIGRATION ================ 48516.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48516.9 LDB: Largest compute 798 load 0.040679 is 12.4% of average load 0.329311 LDB: Average compute 0.011218 is 3.4% of average load 0.329311 LDB: TIME 48516.9 LOAD: AVG 0.329311 MAX 0.354096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48516.9 LOAD: AVG 0.329311 MAX 0.354096 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48516.9 LOAD: AVG 0.329311 MAX 0.346856 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48516.9 LDB: =============== DONE WITH MIGRATION ================ 48516.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43918000 81.1658 105.284 -97.9282 105.284 -22.2128 259.774 -97.9282 259.774 123.052 GPRESSURE: 43918000 -38.7317 176.681 -141.004 169.551 99.9395 384.951 -221.798 207.839 242.627 PRESSAVG: 43918000 -73.4594 82.8013 -3.07948 82.8013 35.6171 22.5594 -3.07948 22.5594 -0.556546 GPRESSAVG: 43918000 -73.4252 83.7337 -4.09319 84.086 32.8392 24.9136 -4.40429 21.4912 -1.61111 TIMING: 43918000 CPU: 48516.8, 0.00932899/step Wall: 48516.8, 0.009329/step, 15.7608 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43918000 1879.7497 10424.3292 6886.4936 76.9688 -81372.9128 630.8522 0.0000 0.0000 24314.1164 -37160.4028 308.9870 -61474.5192 -36991.5098 310.2601 60.6685 101.2782 351486.4608 -12.7996 -14.0657 PRESSURE: 43918500 -391.809 174.009 180.744 174.009 -37.7843 -479.256 180.744 -479.256 -353.983 GPRESSURE: 43918500 -516.34 240.677 5.87601 92.0228 78.9342 -565.26 207.317 -330.347 -415.191 PRESSAVG: 43918500 27.955 21.2742 15.9077 21.2742 -53.999 -69.6887 15.9077 -69.6887 -20.6955 GPRESSAVG: 43918500 27.4084 21.0729 17.8284 22.5668 -53.3895 -72.0191 16.3805 -70.7949 -20.9932 TIMING: 43918500 CPU: 48521.5, 0.00929032/step Wall: 48521.5, 0.00929032/step, 15.6942 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43918500 1879.7546 10400.4543 6941.6416 85.4137 -81175.4670 357.3725 0.0000 0.0000 24544.3786 -36966.4518 311.9132 -61510.8304 -36775.8923 310.5342 -261.1923 -284.1990 350795.7152 -15.5798 -15.6581 PRESSURE: 43919000 277.994 62.4136 69.1523 62.4136 520.396 -67.4661 69.1523 -67.4661 -166.511 GPRESSURE: 43919000 255.563 115.047 18.9304 49.8351 414.278 19.57 205.424 -196.181 -17.5488 PRESSAVG: 43919000 23.0673 18.104 21.5147 18.104 -46.5457 0.411921 21.5147 0.411922 -24.9254 GPRESSAVG: 43919000 23.9016 17.2093 22.276 17.6426 -47.9669 1.62083 19.4996 0.489415 -24.4232 TIMING: 43919000 CPU: 48526.1, 0.00930351/step Wall: 48526.1, 0.00930351/step, 15.7152 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43919000 1939.2686 10453.4481 6899.9928 95.4307 -81606.2712 705.0258 0.0000 0.0000 24315.2313 -37197.8739 309.0011 -61513.1052 -37028.5147 310.5535 210.6263 217.4306 348770.5617 -16.1346 -16.1628 LDB: ============= START OF LOAD BALANCING ============== 48531.4 LDB: ============== END OF LOAD BALANCING =============== 48531.4 LDB: =============== DONE WITH MIGRATION ================ 48531.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48531.8 LDB: Largest compute 798 load 0.042008 is 12.7% of average load 0.329755 LDB: Average compute 0.011222 is 3.4% of average load 0.329755 LDB: TIME 48531.8 LOAD: AVG 0.329755 MAX 0.3544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48531.8 LOAD: AVG 0.329755 MAX 0.3544 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48531.8 LOAD: AVG 0.329755 MAX 0.347548 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48531.8 LDB: =============== DONE WITH MIGRATION ================ 48531.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43919500 -316.964 -100.706 -46.7513 -100.706 18.7286 -37.3877 -46.7513 -37.3877 -401.488 GPRESSURE: 43919500 -171.771 107.624 26.4674 -76.3348 -125.769 61.4848 -14.7689 71.1127 -301.14 PRESSAVG: 43919500 42.037 51.556 -22.6478 51.556 15.15 74.7074 -22.6478 74.7074 18.3081 GPRESSAVG: 43919500 42.8428 52.9944 -22.5037 51.5626 13.8728 76.1332 -21.879 75.2524 19.421 TIMING: 43919500 CPU: 48530.8, 0.009318/step Wall: 48530.8, 0.009318/step, 15.7384 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43919500 1883.6793 10326.4339 6896.9277 90.8160 -81685.2207 801.4423 0.0000 0.0000 24610.5007 -37075.4208 312.7534 -61685.9215 -36895.9981 310.3342 -233.2411 -199.5600 350353.5889 25.1650 25.3789 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 -701.749 -196 -246.203 -196 -58.9341 -648.758 -246.203 -648.758 242.461 GPRESSURE: 43920000 -529.085 -127.313 -361.836 -187.447 -100.226 -639.628 -353.661 -592.963 205.512 PRESSAVG: 43920000 27.2042 -2.3989 -27.4303 -2.3989 15.0145 10.8439 -27.4303 10.8439 -17.4004 GPRESSAVG: 43920000 26.5656 -0.81957 -26.6194 -1.86307 14.989 10.0346 -26.9741 11.1393 -17.5119 TIMING: 43920000 CPU: 48535.4, 0.00930448/step Wall: 48535.4, 0.00930448/step, 15.7142 hours remaining, 3901.785156 MB of memory 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 1901.2294 10406.9916 6890.5572 86.3891 -81854.9620 801.2511 0.0000 0.0000 24398.3147 -37370.2288 310.0570 -61768.5435 -37192.0895 309.4247 -172.7410 -141.2665 350477.1276 8.2728 8.0142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43920000 PRESSURE: 43920500 229.09 -275.767 -16.8813 -275.767 118.5 6.43389 -16.8813 6.43389 275.1 GPRESSURE: 43920500 305.598 -193.765 -66.7648 -326.983 58.025 -63.242 23.5407 -77.4502 211.591 PRESSAVG: 43920500 -12.4332 81.5864 -32.2472 81.5864 0.781761 -10.022 -32.2472 -10.022 30.0257 GPRESSAVG: 43920500 -13.3681 81.342 -33.2983 82.2981 2.13894 -10.9641 -30.7878 -11.8945 30.5597 TIMING: 43920500 CPU: 48540.1, 0.00926958/step Wall: 48540.1, 0.00926958/step, 15.654 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43920500 1912.7098 10379.6513 6896.4892 102.0631 -81758.1120 873.2292 0.0000 0.0000 24463.5266 -37130.4426 310.8857 -61593.9693 -36949.1995 309.7006 207.5636 191.7380 350213.2567 6.1247 6.4435 LDB: ============= START OF LOAD BALANCING ============== 48546.2 LDB: ============== END OF LOAD BALANCING =============== 48546.2 LDB: =============== DONE WITH MIGRATION ================ 48546.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48546.6 LDB: Largest compute 3083 load 0.041519 is 12.5% of average load 0.331513 LDB: Average compute 0.011281 is 3.4% of average load 0.331513 LDB: TIME 48546.6 LOAD: AVG 0.331513 MAX 0.357772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48546.6 LOAD: AVG 0.331513 MAX 0.357772 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48546.6 LOAD: AVG 0.331513 MAX 0.349187 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48546.6 LDB: =============== DONE WITH MIGRATION ================ 48546.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43921000 187.858 162.203 177.951 162.203 -32.5141 -151.032 177.951 -151.032 95.0172 GPRESSURE: 43921000 335.332 12.5041 66.1918 297.676 -110.083 -148.553 81.3454 -171.798 88.0247 PRESSAVG: 43921000 17.2021 88.7658 11.5748 88.7658 -9.93761 -68.852 11.5748 -68.852 18.4052 GPRESSAVG: 43921000 17.6181 87.3236 13.1434 88.9607 -9.16908 -67.3947 11.3991 -66.9265 17.7576 TIMING: 43921000 CPU: 48544.7, 0.00928231/step Wall: 48544.7, 0.00928231/step, 15.6742 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43921000 1889.6747 10638.2151 6877.1676 96.8731 -81456.0282 549.5621 0.0000 0.0000 24643.6422 -36760.8933 313.1746 -61404.5355 -36587.4089 311.0420 83.4538 104.4246 349667.2742 8.5566 8.7355 PRESSURE: 43921500 -403.915 53.2751 -161.91 53.2751 -273.542 113.184 -161.91 113.184 -339.179 GPRESSURE: 43921500 -316.335 201.097 -245.675 28.3285 -309.931 76.2707 159.026 74.8934 -302.824 PRESSAVG: 43921500 -10.8549 54.8944 -11.0345 54.8944 5.81822 -35.0346 -11.0345 -35.0346 23.0785 GPRESSAVG: 43921500 -12.2398 56.605 -11.6742 51.9981 7.20533 -36.0855 -10.0496 -32.4879 23.7714 TIMING: 43921500 CPU: 48549.4, 0.00928022/step Wall: 48549.4, 0.00928022/step, 15.6694 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43921500 1954.0766 10605.8320 6880.2336 87.2381 -81762.9010 724.9076 0.0000 0.0000 24546.1946 -36964.4185 311.9362 -61510.6131 -36780.0403 311.0201 -338.8789 -309.6969 349159.5422 6.0139 6.2457 PRESSURE: 43922000 244.042 60.274 263.307 60.274 202.627 444.332 263.307 444.332 -695.885 GPRESSURE: 43922000 205.536 148.407 210.514 194.795 4.64324 415.105 327.209 403.837 -441.077 PRESSAVG: 43922000 -56.9839 57.2734 -10.4148 57.2734 94.5289 -12.4126 -10.4148 -12.4126 -13.7896 GPRESSAVG: 43922000 -57.4171 57.2071 -12.9242 58.0665 94.0166 -11.6982 -8.52492 -10.9069 -13.1779 TIMING: 43922000 CPU: 48554, 0.00931648/step Wall: 48554, 0.00931648/step, 15.7293 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43922000 1976.9393 10546.2634 6874.5178 96.1304 -81596.5865 792.2006 0.0000 0.0000 24407.4574 -36903.0776 310.1731 -61310.5350 -36731.2533 311.8919 -83.0722 -76.9660 350649.3497 7.9185 7.8072 PRESSURE: 43922500 372.438 -16.0452 301.491 -16.0452 101.593 4.11196 301.491 4.11196 229.214 GPRESSURE: 43922500 384.066 -12.7128 440.567 155.579 123.308 -91.2905 238.757 76.1128 264.026 PRESSAVG: 43922500 37.1243 -6.20205 -14.0722 -6.20205 -42.417 24.2404 -14.0722 24.2404 7.65269 GPRESSAVG: 43922500 36.8682 -5.98359 -13.2403 -4.18511 -39.8897 23.974 -13.8908 24.9785 7.17098 TIMING: 43922500 CPU: 48558.7, 0.00927834/step Wall: 48558.7, 0.00927834/step, 15.6636 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43922500 1913.1166 10501.1878 6903.7650 94.2905 -81412.1346 544.1789 0.0000 0.0000 24439.4900 -37016.1058 310.5802 -61455.5958 -36835.9527 310.8744 234.4149 257.1333 350647.4223 0.7866 1.3832 LDB: ============= START OF LOAD BALANCING ============== 48561.1 LDB: ============== END OF LOAD BALANCING =============== 48561.1 LDB: =============== DONE WITH MIGRATION ================ 48561.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48561.5 LDB: Largest compute 1576 load 0.043483 is 13.2% of average load 0.328998 LDB: Average compute 0.011208 is 3.4% of average load 0.328998 LDB: TIME 48561.5 LOAD: AVG 0.328998 MAX 0.354743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48561.5 LOAD: AVG 0.328998 MAX 0.354743 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48561.5 LOAD: AVG 0.328998 MAX 0.346639 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48561.5 LDB: =============== DONE WITH MIGRATION ================ 48561.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43923000 -721.266 310.058 -196.637 310.058 64.8028 218.775 -196.637 218.775 -108.842 GPRESSURE: 43923000 -631.158 193.146 -124.354 250.07 -41.5901 89.9905 -108.594 155.174 -80.691 PRESSAVG: 43923000 -15.35 -10.2275 -24.7489 -10.2275 -24.3451 29.911 -24.7489 29.911 6.97712 GPRESSAVG: 43923000 -13.0106 -10.6999 -24.6993 -11.9545 -24.5599 31.1728 -25.0056 30.173 7.41938 TIMING: 43923000 CPU: 48563.3, 0.00927352/step Wall: 48563.3, 0.00927351/step, 15.6542 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43923000 1911.8292 10479.7507 6913.7956 84.9364 -81158.5158 387.6284 0.0000 0.0000 24530.2819 -36850.2935 311.7340 -61380.5754 -36669.0879 310.4428 -255.1015 -251.1466 351733.1491 -10.9060 -10.0504 PRESSURE: 43923500 -612.074 -28.1781 140.701 -28.1781 211.819 -179.709 140.701 -179.709 -142.841 GPRESSURE: 43923500 -544.748 -29.7461 82.8871 90.6058 303.498 -194.68 75.7884 -164.939 -208.806 PRESSAVG: 43923500 10.8522 64.7048 -16.2631 64.7048 22.5872 55.5905 -16.2631 55.5905 15.8546 GPRESSAVG: 43923500 10.678 62.7842 -15.6922 66.2967 21.2266 54.8763 -16.1912 56.1812 15.2626 TIMING: 43923500 CPU: 48567.9, 0.00922325/step Wall: 48567.9, 0.00922325/step, 15.5681 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43923500 1904.9640 10372.7738 6891.3482 87.5465 -81547.2042 752.1684 0.0000 0.0000 24241.8744 -37296.5288 308.0689 -61538.4033 -37127.7485 310.0382 -181.0322 -150.0185 351902.5599 16.4313 15.7224 PRESSURE: 43924000 292.294 141.353 330.406 141.353 118.503 -122.077 330.406 -122.077 26.3841 GPRESSURE: 43924000 137.95 197.502 231.24 198.397 266.764 -153.487 225.202 -22.6309 109.144 PRESSAVG: 43924000 13.9878 33.081 41.7974 33.081 -4.59961 -28.9105 41.7974 -28.9105 4.96359 GPRESSAVG: 43924000 14.5635 31.2705 42.2193 33.6072 -4.84062 -30.6725 40.9736 -27.2786 6.42216 TIMING: 43924000 CPU: 48572.5, 0.00921622/step Wall: 48572.5, 0.00921622/step, 15.5549 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43924000 1888.0394 10510.1068 6893.8032 84.8200 -81340.7396 582.1109 0.0000 0.0000 24421.2187 -36960.6407 310.3480 -61381.8594 -36784.6934 309.6579 145.7268 171.2861 350860.2735 4.7839 5.3817 LDB: ============= START OF LOAD BALANCING ============== 48575.9 LDB: ============== END OF LOAD BALANCING =============== 48575.9 LDB: =============== DONE WITH MIGRATION ================ 48575.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48576.3 LDB: Largest compute 798 load 0.042510 is 12.9% of average load 0.328296 LDB: Average compute 0.011219 is 3.4% of average load 0.328296 LDB: TIME 48576.3 LOAD: AVG 0.328296 MAX 0.355411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48576.3 LOAD: AVG 0.328296 MAX 0.355411 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48576.3 LOAD: AVG 0.328296 MAX 0.346108 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48576.3 LDB: =============== DONE WITH MIGRATION ================ 48576.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43924500 163.993 70.0372 334.172 70.0372 563.451 102.122 334.172 102.122 520.623 GPRESSURE: 43924500 142.882 230.761 183.044 146.229 682.385 -9.03937 309.038 0.759122 543.854 PRESSAVG: 43924500 43.2584 4.4497 24.0504 4.4497 -13.5905 -64.6861 24.0504 -64.6861 13.6659 GPRESSAVG: 43924500 43.9357 4.66481 26.1455 4.511 -14.1913 -63.9184 23.8274 -65.0871 12.6823 TIMING: 43924500 CPU: 48577.1, 0.0092762/step Wall: 48577.1, 0.0092762/step, 15.6549 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43924500 1855.7202 10428.9814 6919.9533 95.8697 -81223.7049 563.9119 0.0000 0.0000 24481.7380 -36877.5303 311.1171 -61359.2684 -36711.8303 310.2385 416.0221 456.3737 350227.9910 14.4446 14.1423 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 36.1357 -71.6691 -114.8 -71.6691 -229.53 -202.724 -114.8 -202.724 42.2965 GPRESSURE: 43925000 53.09 -13.8976 -133.75 -7.39498 -74.6448 -225.752 -241.36 -125.461 -144.778 PRESSAVG: 43925000 -51.5638 29.3397 -14.4567 29.3397 59.7611 -6.58309 -14.4567 -6.58309 19.8031 GPRESSAVG: 43925000 -50.75 29.6651 -14.9536 26.7577 59.8615 -7.78074 -15.3869 -7.01685 18.191 TIMING: 43925000 CPU: 48581.8, 0.00927747/step Wall: 48581.8, 0.00927747/step, 15.6557 hours remaining, 3901.785156 MB of memory 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 1938.6741 10535.9108 6846.7157 115.4593 -81568.0222 740.4040 0.0000 0.0000 24413.4793 -36977.3791 310.2497 -61390.8583 -36798.3849 310.7757 -50.3659 -55.4444 349752.8946 9.3335 9.1008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43925000 PRESSURE: 43925500 -348.629 364.886 -44.989 364.886 -92.374 -378.842 -44.9889 -378.842 150.735 GPRESSURE: 43925500 -254.543 198.051 -79.9326 298.031 -114.509 -228.801 -142.044 -226.082 68.1856 PRESSAVG: 43925500 -59.2861 33.5692 -83.2518 33.5692 56.829 -91.0844 -83.2518 -91.0844 -17.3494 GPRESSAVG: 43925500 -58.1695 33.4684 -82.4227 35.9572 55.984 -91.3435 -84.1474 -92.2461 -17.3088 TIMING: 43925500 CPU: 48586.4, 0.00924711/step Wall: 48586.4, 0.00924711/step, 15.6032 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43925500 1869.5348 10512.2690 6945.0623 80.3980 -81425.6981 405.4171 0.0000 0.0000 24722.3918 -36890.6251 314.1754 -61613.0169 -36708.4321 310.9551 -96.7561 -100.2887 349306.5678 -6.6022 -6.4981 LDB: ============= START OF LOAD BALANCING ============== 48590.7 LDB: ============== END OF LOAD BALANCING =============== 48590.7 LDB: =============== DONE WITH MIGRATION ================ 48590.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48591.1 LDB: Largest compute 3083 load 0.043907 is 13.3% of average load 0.330175 LDB: Average compute 0.011255 is 3.4% of average load 0.330175 LDB: TIME 48591.1 LOAD: AVG 0.330175 MAX 0.362203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48591.1 LOAD: AVG 0.330175 MAX 0.362203 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48591.1 LOAD: AVG 0.330175 MAX 0.348129 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48591.1 LDB: =============== DONE WITH MIGRATION ================ 48591.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43926000 236.864 -19.7654 -147.027 -19.7654 -149.44 -55.0704 -147.027 -55.0704 -160.661 GPRESSURE: 43926000 136.475 -35.0399 -46.2996 -65.1569 -189.368 -264.882 -178.275 91.042 18.5721 PRESSAVG: 43926000 16.5096 25.9904 40.1637 25.9904 -88.3228 -84.9071 40.1637 -84.9071 -20.8419 GPRESSAVG: 43926000 15.9965 25.8065 40.8732 26.8638 -89.1411 -86.2163 39.6209 -84.1902 -18.7279 TIMING: 43926000 CPU: 48591.1, 0.00934588/step Wall: 48591.1, 0.00934588/step, 15.7686 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43926000 1991.3264 10562.2231 6992.5884 98.9234 -81896.1656 750.8325 0.0000 0.0000 24328.7874 -37171.4843 309.1734 -61500.2718 -36987.7467 310.4372 -24.4126 -11.4401 349463.1959 -30.8850 -30.6242 PRESSURE: 43926500 -210.982 98.2956 -4.24162 98.2956 -129.56 -18.2682 -4.24162 -18.2682 -8.91111 GPRESSURE: 43926500 -235.046 36.5463 12.505 -19.9601 -145.636 42.647 -64.8694 -128.314 40.5758 PRESSAVG: 43926500 23.6887 45.0806 -5.54177 45.0806 14.1505 -44.2138 -5.54177 -44.2138 16.4988 GPRESSAVG: 43926500 20.4753 43.3013 -6.0456 45.1729 14.8159 -42.1804 -4.66614 -46.0008 17.1965 TIMING: 43926500 CPU: 48595.7, 0.00928866/step Wall: 48595.7, 0.00928866/step, 15.6707 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43926500 1868.2978 10538.0758 6886.0416 86.5237 -81881.2867 766.6707 0.0000 0.0000 24185.7059 -37549.9711 307.3551 -61735.6771 -37379.2383 309.2848 -116.4842 -113.3689 351144.2369 18.1126 17.4959 PRESSURE: 43927000 -128.784 405.445 472.126 405.445 -281.438 -377.927 472.126 -377.927 305.071 GPRESSURE: 43927000 -0.939912 277.817 323.223 303.622 -229.232 -271.141 314.473 -338.535 232.848 PRESSAVG: 43927000 -29.7574 56.861 18.9083 56.861 5.9501 -16.8874 18.9083 -16.8874 30.9172 GPRESSAVG: 43927000 -27.711 56.2972 19.2589 56.6524 3.33045 -16.3683 16.653 -18.7316 28.4358 TIMING: 43927000 CPU: 48600.4, 0.00925602/step Wall: 48600.4, 0.00925602/step, 15.6144 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43927000 1920.8155 10496.3455 6860.6211 82.5191 -81638.3963 647.5567 0.0000 0.0000 24133.0552 -37497.4831 306.6860 -61630.5384 -37313.6790 307.9868 -35.0503 0.8922 350617.3263 2.3700 1.3517 LDB: ============= START OF LOAD BALANCING ============== 48605.6 LDB: ============== END OF LOAD BALANCING =============== 48605.6 LDB: =============== DONE WITH MIGRATION ================ 48605.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48606 LDB: Largest compute 798 load 0.043034 is 13.1% of average load 0.328319 LDB: Average compute 0.011238 is 3.4% of average load 0.328319 LDB: TIME 48606 LOAD: AVG 0.328319 MAX 0.351253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48606 LOAD: AVG 0.328319 MAX 0.351253 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48606 LOAD: AVG 0.328319 MAX 0.345657 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48606 LDB: =============== DONE WITH MIGRATION ================ 48606 Info: useSync: 1 useProxySync: 0 PRESSURE: 43927500 -80.2447 8.40597 -260.913 8.40597 233.213 -497.799 -260.913 -497.799 -315.771 GPRESSURE: 43927500 34.7067 -113.603 -221.82 127.784 102.599 -430.284 -232.698 -429.702 -293.564 PRESSAVG: 43927500 -40.1173 26.312 33.4908 26.312 23.4865 -20.4225 33.4908 -20.4225 6.29138 GPRESSAVG: 43927500 -41.7697 27.7803 32.9725 27.7944 23.8704 -22.6559 34.7264 -19.7449 8.38281 TIMING: 43927500 CPU: 48605, 0.00926934/step Wall: 48605, 0.00926933/step, 15.6356 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43927500 1917.7796 10494.0771 6890.2610 90.8743 -81488.3289 514.9440 0.0000 0.0000 24315.6971 -37264.6958 309.0070 -61580.3929 -37084.4937 308.7487 -54.2676 -52.0863 350460.5316 -3.4465 -3.1721 PRESSURE: 43928000 151.843 237.763 -96.5555 237.763 -299.52 -400.153 -96.5555 -400.153 254.119 GPRESSURE: 43928000 125.407 115.146 -184.05 65.0557 -127.977 -327.241 -206.837 -228.684 223.278 PRESSAVG: 43928000 -20.7506 47.9454 -46.0528 47.9454 40.1089 -130.752 -46.0528 -130.752 -6.409 GPRESSAVG: 43928000 -21.4157 46.2341 -45.6259 48.8357 40.1408 -129.326 -47.4382 -131.596 -5.29304 TIMING: 43928000 CPU: 48609.6, 0.00930023/step Wall: 48609.6, 0.00930023/step, 15.6864 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43928000 1901.2304 10360.9981 6917.0361 97.2620 -81719.3728 804.8443 0.0000 0.0000 24285.7990 -37352.2030 308.6271 -61638.0020 -37186.7246 309.2706 35.4805 73.5691 350699.0316 4.3164 4.4773 PRESSURE: 43928500 -82.84 332.132 259.615 332.132 -55.2031 -162.243 259.615 -162.243 -95.1792 GPRESSURE: 43928500 -180.31 319.427 181.907 220.009 51.8159 -24.5649 294.545 -204.044 -37.1109 PRESSAVG: 43928500 -9.28725 4.85069 44.0964 4.85069 16.2857 -68.8487 44.0964 -68.8487 9.50617 GPRESSAVG: 43928500 -9.05702 6.39771 42.0684 2.48577 16.9347 -71.2645 45.9735 -68.4331 10.9671 TIMING: 43928500 CPU: 48614.3, 0.00922276/step Wall: 48614.3, 0.00922276/step, 15.5544 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43928500 1900.6555 10561.3191 6876.4485 94.2321 -81707.9308 699.8110 0.0000 0.0000 24314.6026 -37260.8620 308.9931 -61575.4646 -37090.8665 309.4587 -77.7408 -55.2018 350209.5700 5.5015 6.2816 LDB: ============= START OF LOAD BALANCING ============== 48620.4 LDB: ============== END OF LOAD BALANCING =============== 48620.4 LDB: =============== DONE WITH MIGRATION ================ 48620.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48620.8 LDB: Largest compute 282 load 0.043626 is 13.3% of average load 0.327877 LDB: Average compute 0.011190 is 3.4% of average load 0.327877 LDB: TIME 48620.8 LOAD: AVG 0.327877 MAX 0.355544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48620.8 LOAD: AVG 0.327877 MAX 0.355544 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48620.8 LOAD: AVG 0.327877 MAX 0.345142 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48620.8 LDB: =============== DONE WITH MIGRATION ================ 48620.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43929000 601.982 339.334 363.66 339.334 406.132 162.39 363.66 162.39 -254.888 GPRESSURE: 43929000 486.381 266.016 237.54 274.745 441.139 245.948 363.7 72.4868 -124.611 PRESSAVG: 43929000 -23.2794 -70.0572 24.1887 -70.0572 22.1665 -50.8331 24.1887 -50.8331 -13.1229 GPRESSAVG: 43929000 -22.51 -70.1158 21.7313 -72.4095 21.2246 -51.5456 25.2901 -51.5485 -12.3265 TIMING: 43929000 CPU: 48618.9, 0.00928751/step Wall: 48618.9, 0.00928751/step, 15.6624 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43929000 1897.4808 10586.1148 6854.7469 91.2121 -81708.6690 717.5841 0.0000 0.0000 24302.8642 -37258.6660 308.8440 -61561.5302 -37078.8916 309.4239 251.0752 267.6361 350248.6872 -4.7453 -4.5373 PRESSURE: 43929500 744.258 66.4796 -248.63 66.4796 137.902 -54.5991 -248.63 -54.5991 622.521 GPRESSURE: 43929500 660.027 174.021 -201.55 -18.0903 268.556 -171.896 -137.984 -163.714 621.482 PRESSAVG: 43929500 3.89082 -1.59965 65.3112 -1.59965 -31.1437 -19.1067 65.3112 -19.1067 8.89238 GPRESSAVG: 43929500 4.35363 -1.71315 67.5587 1.32281 -30.6423 -19.3886 64.3913 -18.5439 7.81426 TIMING: 43929500 CPU: 48623.5, 0.00923158/step Wall: 48623.5, 0.00923158/step, 15.5668 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43929500 1941.9258 10350.8203 6933.0356 100.7563 -81743.2014 818.4408 0.0000 0.0000 24211.7808 -37386.4418 307.6865 -61598.2226 -37203.0465 309.4270 501.5603 516.6882 350874.7213 -6.1202 -6.1581 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 -101.104 43.0053 6.59043 43.0053 -579.421 -235.793 6.59043 -235.793 -138.337 GPRESSURE: 43930000 73.9679 -59.74 -255.724 27.2223 -656.655 -341.082 147.19 -261.67 -147.057 PRESSAVG: 43930000 17.4861 9.97983 1.1238 9.97983 -24.1833 5.25492 1.1238 5.25492 8.63604 GPRESSAVG: 43930000 16.7914 8.84232 0.0138813 9.51656 -24.3975 5.78556 0.635287 4.83339 8.94259 TIMING: 43930000 CPU: 48628.1, 0.0092581/step Wall: 48628.1, 0.0092581/step, 15.6102 hours remaining, 3901.785156 MB of memory 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 1926.5266 10395.9961 6868.5666 104.0980 -81585.0163 603.9814 0.0000 0.0000 24405.0389 -37280.8086 310.1424 -61685.8475 -37101.7731 309.2961 -272.9539 -243.2483 350022.6868 0.6463 0.4455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43930000 PRESSURE: 43930500 -244.757 115.552 178.862 115.552 170.427 -611.787 178.862 -611.787 491.684 GPRESSURE: 43930500 -194.184 178.116 227.357 171.607 217.959 -558.356 52.1922 -606.103 489.419 PRESSAVG: 43930500 -5.70633 56.065 33.5025 56.065 -2.0303 48.7682 33.5025 48.7682 1.28484 GPRESSAVG: 43930500 -6.26036 56.7937 32.9507 56.6304 -0.637032 48.8899 33.5917 49.3844 0.395758 TIMING: 43930500 CPU: 48632.8, 0.00929162/step Wall: 48632.8, 0.00929161/step, 15.6654 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43930500 1916.4584 10424.1717 6872.9307 101.5226 -81524.5426 628.2738 0.0000 0.0000 24339.1966 -37241.9888 309.3057 -61581.1854 -37068.7911 309.9423 139.1182 171.0647 349694.3867 -2.1506 -2.1672 LDB: ============= START OF LOAD BALANCING ============== 48635.2 LDB: ============== END OF LOAD BALANCING =============== 48635.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48635.3 LDB: ============= START OF LOAD BALANCING ============== 48635.6 LDB: Largest compute 454 load 0.044507 is 13.5% of average load 0.328626 LDB: Average compute 0.011217 is 3.4% of average load 0.328626 LDB: TIME 48635.6 LOAD: AVG 0.328626 MAX 0.354942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48635.6 LOAD: AVG 0.328626 MAX 0.354942 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48635.6 LOAD: AVG 0.328626 MAX 0.34642 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48635.6 LDB: =============== DONE WITH MIGRATION ================ 48635.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43931000 47.8194 -238.206 -130.394 -238.206 193.323 10.5689 -130.394 10.5689 410.045 GPRESSURE: 43931000 195.666 -65.5257 -34.2932 -328.191 96.8034 77.3719 -28.3667 -16.2243 338.587 PRESSAVG: 43931000 -12.4615 14.8526 26.5697 14.8526 31.4731 1.39888 26.5697 1.39888 1.61877 GPRESSAVG: 43931000 -14.2141 15.6728 26.7497 14.1381 31.2163 1.90268 28.0197 1.09645 3.15913 TIMING: 43931000 CPU: 48637.4, 0.00927382/step Wall: 48637.4, 0.00927382/step, 15.6341 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43931000 1945.4202 10511.5635 6886.9089 91.6802 -81578.9873 809.1278 0.0000 0.0000 24320.1937 -37014.0929 309.0642 -61334.2866 -36831.6031 310.3657 217.0624 210.3521 351647.9617 6.8768 6.7204 PRESSURE: 43931500 -696.153 100.013 -130.213 100.013 -557.619 218.171 -130.213 218.171 138.056 GPRESSURE: 43931500 -648.899 30.3609 22.3802 151.768 -422.296 215.252 -82.3466 49.0311 113.118 PRESSAVG: 43931500 5.91119 63.9108 -13.6511 63.9108 38.8481 -10.5531 -13.6511 -10.5531 -13.5676 GPRESSAVG: 43931500 7.12272 62.1047 -13.5332 64.0221 39.7075 -10.0435 -14.3401 -9.93644 -16.294 TIMING: 43931500 CPU: 48642.1, 0.00927125/step Wall: 48642.1, 0.00927125/step, 15.6285 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43931500 1930.8051 10460.4672 6890.4806 94.1080 -81242.1608 449.2772 0.0000 0.0000 24312.3399 -37104.6827 308.9644 -61417.0226 -36947.0393 309.6385 -371.9055 -319.3589 350791.5521 10.3972 10.1788 PRESSURE: 43932000 156.244 -191.423 -201.387 -191.423 204.709 -69.578 -201.387 -69.578 54.7943 GPRESSURE: 43932000 181.373 -153.969 -94.578 -295.173 298.721 -85.4236 -132.366 -159.848 59.6885 PRESSAVG: 43932000 -26.8056 12.573 -6.5514 12.573 35.4366 -9.06513 -6.5514 -9.06513 5.8055 GPRESSAVG: 43932000 -27.0241 12.7922 -5.41374 12.2798 35.8589 -11.8192 -7.36363 -7.66159 7.00513 TIMING: 43932000 CPU: 48646.8, 0.00938192/step Wall: 48646.8, 0.00938192/step, 15.8137 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43932000 1886.6820 10414.7723 6826.3695 83.4506 -81444.3014 744.4670 0.0000 0.0000 24232.9622 -37255.5979 307.9556 -61488.5600 -37082.1542 309.0792 138.5824 179.9273 349680.9242 4.8122 5.2800 LDB: ============= START OF LOAD BALANCING ============== 48650.2 LDB: ============== END OF LOAD BALANCING =============== 48650.2 LDB: =============== DONE WITH MIGRATION ================ 48650.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48650.6 LDB: Largest compute 3083 load 0.044538 is 13.5% of average load 0.329418 LDB: Average compute 0.011226 is 3.4% of average load 0.329418 LDB: TIME 48650.6 LOAD: AVG 0.329418 MAX 0.368864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48650.6 LOAD: AVG 0.329418 MAX 0.368864 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48650.6 LOAD: AVG 0.329418 MAX 0.347268 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48650.6 LDB: =============== DONE WITH MIGRATION ================ 48650.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43932500 38.2378 -100.356 314.384 -100.356 115.076 -35.4663 314.384 -35.4663 -636.903 GPRESSURE: 43932500 -50.9065 -112.806 216.488 4.47661 67.4402 78.9231 199.698 -15.9308 -430.464 PRESSAVG: 43932500 -43.1873 34.6186 20.1403 34.6186 47.7226 19.5517 20.1403 19.5517 -8.42367 GPRESSAVG: 43932500 -43.1271 35.2291 20.8583 35.7274 46.8173 19.5599 17.8101 16.5573 -8.11038 TIMING: 43932500 CPU: 48651.4, 0.00935983/step Wall: 48651.4, 0.00935983/step, 15.7752 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43932500 1843.7477 10443.1897 6916.0777 79.5470 -81163.6774 374.3714 0.0000 0.0000 24480.9578 -37025.7860 311.1072 -61506.7439 -36851.1504 309.4938 -161.1966 -137.9768 350454.2805 -1.2961 -1.4734 PRESSURE: 43933000 -375.516 156.794 -352.961 156.794 -412.009 -125.916 -352.961 -125.916 -609.892 GPRESSURE: 43933000 -370.46 164.803 -170.252 124.127 -434.272 -64.9621 -300.218 -136.735 -525.007 PRESSAVG: 43933000 13.8002 23.3596 -10.2396 23.3596 8.94423 92.5584 -10.2396 92.5584 6.99554 GPRESSAVG: 43933000 14.8074 24.1558 -13.0516 22.6037 8.66477 93.5331 -9.4796 94.6061 5.08224 TIMING: 43933000 CPU: 48656.1, 0.0092852/step Wall: 48656.1, 0.0092852/step, 15.6481 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43933000 1895.0476 10530.1124 6882.3546 91.6665 -81232.0169 391.8388 0.0000 0.0000 24256.0393 -37184.9577 308.2489 -61440.9970 -37009.3511 310.3101 -465.8054 -443.2462 349734.5120 9.9133 9.5181 PRESSURE: 43933500 -24.3255 -217.845 -342.914 -217.845 -229.116 -297.305 -342.914 -297.305 -479.156 GPRESSURE: 43933500 -10.6696 -117.47 -345.732 -132.261 -273.573 -68.2876 -431.4 -378.991 -405.07 PRESSAVG: 43933500 13.1643 3.73348 14.1197 3.73348 -59.0911 35.1249 14.1197 35.1249 21.415 GPRESSAVG: 43933500 12.8067 2.49975 15.4588 4.03157 -58.7065 35.1748 13.5864 37.7651 20.3114 TIMING: 43933500 CPU: 48660.7, 0.00932577/step Wall: 48660.7, 0.00932577/step, 15.7152 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43933500 1898.8381 10406.4693 6834.1068 85.1774 -81392.8354 640.2691 0.0000 0.0000 24278.3175 -37249.6571 308.5320 -61527.9746 -37075.9339 309.6651 -244.1993 -229.7708 349911.9388 -8.1706 -8.5295 LDB: ============= START OF LOAD BALANCING ============== 48665.1 LDB: ============== END OF LOAD BALANCING =============== 48665.1 LDB: =============== DONE WITH MIGRATION ================ 48665.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48665.4 LDB: Largest compute 3083 load 0.042860 is 13.1% of average load 0.328126 LDB: Average compute 0.011193 is 3.4% of average load 0.328126 LDB: TIME 48665.4 LOAD: AVG 0.328126 MAX 0.359187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48665.4 LOAD: AVG 0.328126 MAX 0.359187 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48665.4 LOAD: AVG 0.328126 MAX 0.345721 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48665.4 LDB: =============== DONE WITH MIGRATION ================ 48665.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43934000 245.998 -239.465 -251.435 -239.465 370.354 -63.6837 -251.435 -63.6837 583.117 GPRESSURE: 43934000 273.276 -150.118 -240.275 -243.665 363.164 -90.5521 -214.476 -34.5116 629.281 PRESSAVG: 43934000 30.1815 36.253 -0.473467 36.253 -33.3177 45.8215 -0.473467 45.8215 -9.85906 GPRESSAVG: 43934000 29.8144 36.7308 -0.210295 34.4736 -34.9802 45.0055 -0.282831 48.9526 -9.27276 TIMING: 43934000 CPU: 48665.4, 0.00940912/step Wall: 48665.4, 0.00940912/step, 15.8544 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43934000 1914.7234 10383.0011 6879.9161 85.5365 -81357.9012 585.9388 0.0000 0.0000 24445.4233 -37063.3620 310.6556 -61508.7853 -36888.8603 310.3812 399.8229 421.9071 351004.5705 -4.3317 -4.8128 PRESSURE: 43934500 -279.442 -368.594 -553.283 -368.594 366.05 -204.595 -553.283 -204.595 -194.086 GPRESSURE: 43934500 -283.196 -212.752 -344.04 -303.436 304.413 -245.067 -464.935 -102.016 -43.1835 PRESSAVG: 43934500 38.3861 12.7353 27.6815 12.7353 6.56581 -21.7321 27.6815 -21.7321 3.96893 GPRESSAVG: 43934500 38.4095 13.2468 29.2012 13.3195 6.30684 -21.7644 28.3519 -20.8996 3.73231 TIMING: 43934500 CPU: 48670.1, 0.0093244/step Wall: 48670.1, 0.00932439/step, 15.7103 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43934500 1928.6596 10432.6295 6885.8241 90.9601 -81255.6062 603.1734 0.0000 0.0000 24349.0922 -36965.2674 309.4314 -61314.3595 -36787.9357 310.7328 -35.8261 -7.3221 350697.4187 16.3069 16.1496 WRITING COORDINATES TO DCD FILE AT STEP 43935000 WRITING COORDINATES TO RESTART FILE AT STEP 43935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43935000 -543.397 -208.583 84.4873 -208.583 -9.2819 -167.501 84.4873 -167.501 23.306 GPRESSURE: 43935000 -395.63 -77.9537 35.7417 5.32161 11.401 -95.8798 112.361 -314.368 6.80129 PRESSAVG: 43935000 -45.755 -23.5114 30.7447 -23.5114 17.5629 2.83196 30.7447 2.83196 1.66959 GPRESSAVG: 43935000 -46.5733 -21.8374 29.3401 -23.8887 17.9524 3.46706 29.3001 2.09201 2.48294 TIMING: 43935000 CPU: 48674.7, 0.00922773/step Wall: 48674.7, 0.00922773/step, 15.5462 hours remaining, 3901.785156 MB of memory 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 1838.0050 10494.4856 6867.1176 96.9323 -81278.5869 409.7855 0.0000 0.0000 24550.1482 -37022.1127 311.9865 -61572.2609 -36846.6567 310.1025 -176.4578 -125.8091 351291.6742 -8.8408 -8.7126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43935000 LDB: ============= START OF LOAD BALANCING ============== 48680 LDB: ============== END OF LOAD BALANCING =============== 48680 LDB: =============== DONE WITH MIGRATION ================ 48680 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48680.3 LDB: Largest compute 3084 load 0.043424 is 13.2% of average load 0.329039 LDB: Average compute 0.011223 is 3.4% of average load 0.329039 LDB: TIME 48680.3 LOAD: AVG 0.329039 MAX 0.352989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48680.3 LOAD: AVG 0.329039 MAX 0.352989 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48680.3 LOAD: AVG 0.329039 MAX 0.346413 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48680.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48680.3 PRESSURE: 43935500 345.822 8.87334 150.898 8.87334 726.78 36.4645 150.898 36.4645 29.0377 GPRESSURE: 43935500 410.319 -39.9188 75.101 -37.325 679.556 203.319 -27.454 -125.098 20.7736 PRESSAVG: 43935500 32.9863 -25.4491 3.44857 -25.4491 -52.0009 -32.9403 3.44857 -32.9403 -3.12617 GPRESSAVG: 43935500 34.5059 -28.5542 3.97027 -23.6498 -52.3201 -34.2381 0.51904 -32.9847 -4.0045 TIMING: 43935500 CPU: 48679.4, 0.00928357/step Wall: 48679.4, 0.00928357/step, 15.6389 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43935500 1922.4933 10440.1957 6894.6370 96.5922 -81230.7640 534.0611 0.0000 0.0000 24599.2784 -36743.5063 312.6108 -61342.7847 -36560.3042 311.5344 367.2133 370.2162 350607.4470 -7.3803 -7.2729 PRESSURE: 43936000 -398.869 -143.29 123.207 -143.29 438.277 -88.1595 123.207 -88.1595 558.958 GPRESSURE: 43936000 -275.107 -133.695 275.888 -164.673 454.279 -49.0444 84.9274 38.0393 504.501 PRESSAVG: 43936000 -38.4558 3.05064 40.3167 3.05064 51.0309 -49.4156 40.3167 -49.4156 -7.96209 GPRESSAVG: 43936000 -37.8486 4.30989 41.4959 3.6327 51.6629 -49.3113 39.8731 -49.9733 -6.11357 TIMING: 43936000 CPU: 48684, 0.0092147/step Wall: 48684, 0.0092147/step, 15.5217 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43936000 1870.4879 10511.5026 6901.3317 92.9417 -81300.1897 654.1251 0.0000 0.0000 24477.2434 -36792.5574 311.0600 -61269.8008 -36612.5006 311.7159 199.4553 227.8908 350643.7293 1.5377 2.5669 PRESSURE: 43936500 -73.3696 -167.173 66.6536 -167.173 159.707 -61.3605 66.6536 -61.3605 260.702 GPRESSURE: 43936500 14.8872 -16.1391 130.209 -76.7165 24.4038 -4.61631 20.8978 245.447 329.231 PRESSAVG: 43936500 -75.8841 15.102 85.2052 15.102 38.6063 94.5766 85.2052 94.5766 27.31 GPRESSAVG: 43936500 -75.3507 14.3183 85.0165 14.7839 39.7952 93.6407 85.6409 95.1159 24.0995 TIMING: 43936500 CPU: 48688.6, 0.00929905/step Wall: 48688.6, 0.00929905/step, 15.6624 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43936500 1886.7687 10415.6065 6917.3525 89.9109 -81652.1331 733.7587 0.0000 0.0000 24594.4604 -37014.2753 312.5496 -61608.7358 -36826.2480 311.2605 115.6800 122.8406 349911.6007 -3.3226 -3.8187 LDB: ============= START OF LOAD BALANCING ============== 48694.8 LDB: ============== END OF LOAD BALANCING =============== 48694.8 LDB: =============== DONE WITH MIGRATION ================ 48694.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48695.2 LDB: Largest compute 3084 load 0.044094 is 13.4% of average load 0.328567 LDB: Average compute 0.011204 is 3.4% of average load 0.328567 LDB: TIME 48695.2 LOAD: AVG 0.328567 MAX 0.35341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48695.2 LOAD: AVG 0.328567 MAX 0.35341 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48695.2 LOAD: AVG 0.328567 MAX 0.346228 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48695.2 LDB: =============== DONE WITH MIGRATION ================ 48695.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43937000 -427.175 -403.169 99.8679 -403.169 -145.769 -120.864 99.8679 -120.864 82.4883 GPRESSURE: 43937000 -458.61 -309.946 -127.306 -180.957 -7.03466 -227.306 -5.63863 -93.7998 67.3757 PRESSAVG: 43937000 -3.60581 8.77636 39.595 8.77636 9.9605 -60.0425 39.595 -60.0425 2.5803 GPRESSAVG: 43937000 -4.10092 7.94787 40.0078 8.39744 11.7714 -58.6641 42.1214 -59.9296 1.43301 TIMING: 43937000 CPU: 48693.3, 0.00932889/step Wall: 48693.3, 0.00932889/step, 15.7114 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43937000 1905.6825 10375.0680 6900.0459 77.5997 -81794.3387 878.3917 0.0000 0.0000 24436.1666 -37221.3842 310.5380 -61657.5508 -37046.6394 310.3828 -163.4852 -132.7563 351811.7087 2.9783 3.0345 PRESSURE: 43937500 -174.148 -28.4516 226.42 -28.4516 -448.446 -385.057 226.42 -385.057 -144.054 GPRESSURE: 43937500 -159.81 -223.754 129.585 61.9611 -376.455 -318.128 634.884 -379.964 -131.022 PRESSAVG: 43937500 -76.9381 1.3903 10.9733 1.3903 64.9549 -55.8323 10.9733 -55.8323 25.9665 GPRESSAVG: 43937500 -77.4644 1.58697 11.34 1.37732 65.1677 -57.8352 9.52533 -56.8072 26.3441 TIMING: 43937500 CPU: 48697.9, 0.00925189/step Wall: 48697.9, 0.00925189/step, 15.5804 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43937500 1890.4872 10361.3987 6876.5235 87.0220 -81321.7400 519.7100 0.0000 0.0000 24239.0675 -37347.5311 308.0332 -61586.5986 -37172.5994 309.2726 -255.5493 -222.4292 351037.2435 4.6611 4.6825 PRESSURE: 43938000 -547.474 -131.027 272.473 -131.027 -162.752 37.8304 272.473 37.8304 -211.428 GPRESSURE: 43938000 -572.814 150.338 339.917 -280.856 -102.271 137.802 85.6634 -71.2635 -254.283 PRESSAVG: 43938000 -52.9794 -15.7706 55.9689 -15.7706 22.531 14.1557 55.9689 14.1557 23.5088 GPRESSAVG: 43938000 -53.8449 -14.8957 55.2895 -16.1996 23.597 12.0818 55.0706 14.8842 23.9681 TIMING: 43938000 CPU: 48702.5, 0.00927317/step Wall: 48702.5, 0.00927317/step, 15.615 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43938000 1995.3713 10437.2665 6877.4844 96.5669 -81667.8470 785.9455 0.0000 0.0000 24267.7770 -37207.4354 308.3981 -61475.2124 -37027.4821 308.9708 -307.2180 -309.7894 349849.0485 -2.3132 -2.0933 PRESSURE: 43938500 -942.465 112.685 -118.606 112.685 -192.389 91.2102 -118.606 91.2102 -246.876 GPRESSURE: 43938500 -925.317 65.4897 -215.456 67.0564 -163.583 170.734 -98.6782 -149.603 -252.271 PRESSAVG: 43938500 -85.0539 53.2152 -7.57238 53.2152 122.177 38.2971 -7.57238 38.2971 13.3127 GPRESSAVG: 43938500 -84.7211 51.32 -7.3727 50.87 120.716 39.6279 -6.38792 38.3874 14.595 TIMING: 43938500 CPU: 48707.2, 0.00924484/step Wall: 48707.2, 0.00924484/step, 15.566 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43938500 1921.5196 10673.1272 6915.7649 85.5706 -81608.0375 545.4068 0.0000 0.0000 24421.0798 -37045.5685 310.3463 -61466.6484 -36864.6006 310.9806 -460.5768 -447.0572 349587.5215 16.8118 16.8632 LDB: ============= START OF LOAD BALANCING ============== 48709.6 LDB: ============== END OF LOAD BALANCING =============== 48709.6 LDB: =============== DONE WITH MIGRATION ================ 48709.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48710 LDB: Largest compute 3083 load 0.044638 is 13.5% of average load 0.330161 LDB: Average compute 0.011267 is 3.4% of average load 0.330161 LDB: TIME 48710 LOAD: AVG 0.330161 MAX 0.355013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48710 LOAD: AVG 0.330161 MAX 0.355013 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48710 LOAD: AVG 0.330161 MAX 0.34809 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48710 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48710 PRESSURE: 43939000 -441.156 -53.7333 397.69 -53.7333 -164.192 -199.116 397.69 -199.116 158.877 GPRESSURE: 43939000 -436.88 -55.3687 354.452 42.9018 -30.4269 -392.325 293.619 13.3308 112.468 PRESSAVG: 43939000 -85.2838 36.0057 3.66321 36.0057 95.7034 81.8946 3.66321 81.8946 0.127227 GPRESSAVG: 43939000 -84.7077 36.1407 5.69014 35.7064 98.5545 80.5376 3.07629 82.1534 -1.5473 TIMING: 43939000 CPU: 48711.8, 0.00931859/step Wall: 48711.8, 0.00931859/step, 15.6889 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43939000 1949.6810 10489.6554 6941.9057 94.9269 -81349.6855 612.1757 0.0000 0.0000 24377.6895 -36883.6513 309.7949 -61261.3408 -36715.3157 310.3460 -148.8235 -118.2796 349700.3793 3.5156 4.0998 PRESSURE: 43939500 -118.37 315.621 308.646 315.621 795.243 41.4494 308.646 41.4494 -256.355 GPRESSURE: 43939500 -27.7524 170.849 147.887 165.583 711.154 35.7666 330.881 -64.6621 -281.39 PRESSAVG: 43939500 -5.69796 -20.5671 -14.5497 -20.5671 13.54 -10.925 -14.5497 -10.925 14.6067 GPRESSAVG: 43939500 -4.97013 -20.1937 -16.7663 -20.3979 11.6044 -12.1039 -11.9508 -12.4194 14.5759 TIMING: 43939500 CPU: 48716.5, 0.00927774/step Wall: 48716.5, 0.00927774/step, 15.6188 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43939500 1926.1494 10451.0235 6917.2338 81.6415 -81315.0333 651.2379 0.0000 0.0000 24377.1188 -36910.6285 309.7876 -61287.7473 -36735.7641 310.5149 140.1729 134.0038 350947.4052 7.4829 7.0701 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 -325.007 175.196 -266.957 175.196 -144.085 174.793 -266.957 174.793 -381.054 GPRESSURE: 43940000 -183.808 271.684 -125.809 -43.4633 -211.708 37.6316 -249.441 111.485 -414.432 PRESSAVG: 43940000 -15.0287 17.8288 -18.4589 17.8288 31.137 10.6148 -18.4589 10.6148 31.1042 GPRESSAVG: 43940000 -14.1188 16.503 -17.5903 16.5712 31.2873 12.1496 -19.3318 10.0964 31.0491 TIMING: 43940000 CPU: 48721.1, 0.00929035/step Wall: 48721.1, 0.00929035/step, 15.6388 hours remaining, 3901.785156 MB of memory 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 1915.7729 10482.9800 6832.8448 98.3501 -81415.2833 506.1603 0.0000 0.0000 24175.4738 -37403.7013 307.2251 -61579.1751 -37245.2419 308.9658 -283.3821 -269.9826 351448.6975 15.7375 16.0725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43940000 LDB: ============= START OF LOAD BALANCING ============== 48724.5 LDB: ============== END OF LOAD BALANCING =============== 48724.5 LDB: =============== DONE WITH MIGRATION ================ 48724.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48724.9 LDB: Largest compute 3083 load 0.046118 is 14.0% of average load 0.328429 LDB: Average compute 0.011196 is 3.4% of average load 0.328429 LDB: TIME 48724.9 LOAD: AVG 0.328429 MAX 0.359283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48724.9 LOAD: AVG 0.328429 MAX 0.359283 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48724.9 LOAD: AVG 0.328429 MAX 0.346281 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48724.9 LDB: =============== DONE WITH MIGRATION ================ 48724.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43940500 238.744 -158.151 148.031 -158.151 149.574 138.683 148.031 138.683 224.723 GPRESSURE: 43940500 287.488 -129.382 437.279 0.771659 187.759 132.873 125.002 59.4175 187.408 PRESSAVG: 43940500 -50.0521 -12.5193 -38.412 -12.5193 20.049 2.72339 -38.412 2.72339 4.35055 GPRESSAVG: 43940500 -48.2906 -12.9271 -39.2417 -12.965 21.0736 3.4908 -38.0254 2.23326 2.70099 TIMING: 43940500 CPU: 48725.8, 0.00933384/step Wall: 48725.8, 0.00933384/step, 15.7107 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43940500 1894.6604 10292.7955 6941.5301 96.4904 -81551.1014 709.7003 0.0000 0.0000 24335.4487 -37280.4759 309.2580 -61615.9246 -37096.4486 308.2877 204.3469 220.8848 349515.4531 -8.5508 -8.1720 PRESSURE: 43941000 -622.911 210.415 140.183 210.415 -61.2435 -274.297 140.183 -274.297 302.091 GPRESSURE: 43941000 -570.002 279.859 56.4546 128.607 -75.3482 -214.912 192.901 -434.953 260.143 PRESSAVG: 43941000 -30.9762 -14.335 32.2411 -14.335 15.4142 -81.4378 32.2411 -81.4378 0.871276 GPRESSAVG: 43941000 -31.4912 -14.3906 33.7236 -13.4886 14.4302 -83.4945 31.8157 -80.8728 0.940292 TIMING: 43941000 CPU: 48730.4, 0.00927692/step Wall: 48730.4, 0.00927692/step, 15.6136 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43941000 1943.0621 10377.1571 6897.2057 94.3575 -81351.5224 517.5130 0.0000 0.0000 24174.3732 -37347.8538 307.2111 -61522.2270 -37168.8546 308.7494 -127.3545 -128.4024 350350.0023 -4.8969 -5.3736 PRESSURE: 43941500 120.977 -103.07 -14.3418 -103.07 441.592 -34.0359 -14.3418 -34.0359 -363.083 GPRESSURE: 43941500 394.689 -136.398 -197.049 -261.255 347.809 81.1684 8.41554 57.7082 -418.086 PRESSAVG: 43941500 -38.7405 -9.07028 35.0454 -9.07028 61.9751 -35.4965 35.0454 -35.4965 17.6321 GPRESSAVG: 43941500 -37.3456 -10.2303 35.9363 -8.15802 60.8864 -35.0505 35.3186 -34.555 16.9972 TIMING: 43941500 CPU: 48735, 0.00923327/step Wall: 48735, 0.00923327/step, 15.5388 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43941500 1968.0543 10393.8193 6870.6340 93.4981 -81352.1263 572.8835 0.0000 0.0000 24165.6527 -37287.5844 307.1003 -61453.2371 -37114.4594 308.7929 66.4956 108.1372 350696.5031 13.6222 13.5127 LDB: ============= START OF LOAD BALANCING ============== 48739.3 LDB: ============== END OF LOAD BALANCING =============== 48739.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48739.3 LDB: ============= START OF LOAD BALANCING ============== 48739.7 LDB: Largest compute 3084 load 0.043369 is 13.2% of average load 0.329387 LDB: Average compute 0.011247 is 3.4% of average load 0.329387 LDB: TIME 48739.7 LOAD: AVG 0.329387 MAX 0.354421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48739.7 LOAD: AVG 0.329387 MAX 0.354421 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48739.7 LOAD: AVG 0.329387 MAX 0.346561 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48739.7 LDB: =============== DONE WITH MIGRATION ================ 48739.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43942000 -225.554 127.18 106.035 127.18 -685.335 -239.881 106.035 -239.881 -182.586 GPRESSURE: 43942000 -375.378 137.453 55.2076 -3.68586 -475.59 -12.171 13.351 -295.954 -193.321 PRESSAVG: 43942000 -36.8793 29.4654 -54.5509 29.4654 102.705 -77.4316 -54.5509 -77.4316 -14.8112 GPRESSAVG: 43942000 -37.4528 28.7636 -55.2351 29.695 103.994 -76.5313 -55.6603 -79.876 -14.8041 TIMING: 43942000 CPU: 48739.7, 0.00925656/step Wall: 48739.7, 0.00925656/step, 15.5767 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43942000 1920.0066 10493.0808 6868.0706 87.8361 -81163.8594 389.2699 0.0000 0.0000 24219.7090 -37185.8864 307.7872 -61405.5955 -37008.0376 308.9567 -364.4917 -348.0963 350569.2435 17.0047 17.2455 PRESSURE: 43942500 -107.43 299.983 91.86 299.983 -137.047 -170.772 91.86 -170.772 -320.539 GPRESSURE: 43942500 -95.2895 259.033 152.43 343.637 -26.642 -189.464 -22.5731 -22.1273 -367.717 PRESSAVG: 43942500 -74.9574 7.57604 33.0241 7.57604 6.75478 -98.1805 33.0241 -98.1805 -2.85873 GPRESSAVG: 43942500 -74.2843 7.31948 32.5651 5.48943 6.64518 -100.746 34.9081 -97.8614 -2.48746 TIMING: 43942500 CPU: 48744.3, 0.00927169/step Wall: 48744.3, 0.00927169/step, 15.6009 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43942500 1916.0500 10473.5908 6897.4738 90.7447 -81258.5549 521.2467 0.0000 0.0000 24415.3020 -36944.1471 310.2728 -61359.4491 -36764.9492 310.7736 -188.3387 -163.2160 350932.4371 -23.6871 -23.3755 PRESSURE: 43943000 181.323 -44.6321 170.404 -44.6321 58.5074 32.0756 170.404 32.0756 -165.871 GPRESSURE: 43943000 234.332 -221.319 120.707 -39.5 42.2887 -63.2263 263.275 94.2144 -93.2158 PRESSAVG: 43943000 -23.6726 -64.715 -37.4516 -64.715 -12.5796 -6.8746 -37.4516 -6.8746 21.2079 GPRESSAVG: 43943000 -24.0246 -66.5651 -36.8491 -65.408 -11.4823 -9.51638 -38.4094 -5.72565 21.3305 TIMING: 43943000 CPU: 48748.9, 0.00928071/step Wall: 48748.9, 0.00928071/step, 15.6148 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43943000 1917.5496 10432.2405 6877.9709 83.4046 -81218.7357 597.5863 0.0000 0.0000 24491.8250 -36818.1589 311.2453 -61309.9839 -36636.6690 310.9878 24.6532 61.1348 351815.2996 -5.0148 -4.7255 LDB: ============= START OF LOAD BALANCING ============== 48754.1 LDB: ============== END OF LOAD BALANCING =============== 48754.1 LDB: =============== DONE WITH MIGRATION ================ 48754.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48754.5 LDB: Largest compute 3084 load 0.042180 is 12.8% of average load 0.328530 LDB: Average compute 0.011183 is 3.4% of average load 0.328530 LDB: TIME 48754.5 LOAD: AVG 0.32853 MAX 0.353451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48754.5 LOAD: AVG 0.32853 MAX 0.353451 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48754.5 LOAD: AVG 0.32853 MAX 0.346334 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48754.5 LDB: =============== DONE WITH MIGRATION ================ 48754.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43943500 58.8109 -125.937 -22.7029 -125.937 60.0769 -94.9473 -22.7029 -94.9473 329.914 GPRESSURE: 43943500 139.365 -204.708 6.42529 -260.673 -84.1172 -69.9426 50.2368 -73.177 366.195 PRESSAVG: 43943500 -52.1031 -33.832 -47.924 -33.832 17.4097 -46.7176 -47.924 -46.7176 -12.2486 GPRESSAVG: 43943500 -50.884 -33.5635 -49.7552 -33.1787 17.7198 -48.5125 -47.3286 -46.3415 -12.4268 TIMING: 43943500 CPU: 48753.5, 0.00920078/step Wall: 48753.5, 0.00920078/step, 15.479 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43943500 1918.3965 10481.2831 6823.6859 94.6874 -81466.6465 814.5452 0.0000 0.0000 24472.9850 -36861.0636 311.0059 -61334.0485 -36682.4633 310.9998 149.6007 140.4808 350910.1138 -15.6473 -15.1970 PRESSURE: 43944000 197.656 197.715 -293.19 197.715 393.796 -145.552 -293.19 -145.552 -483.072 GPRESSURE: 43944000 345.064 329.382 -169.308 242.744 349.969 -86.8365 -150.749 -174.994 -546.96 PRESSAVG: 43944000 -17.3168 21.0066 -21.2222 21.0066 43.22 -58.5512 -21.2222 -58.5512 -19.8135 GPRESSAVG: 43944000 -17.4322 21.6712 -21.9641 21.2472 43.3891 -59.4041 -20.6967 -60.2997 -18.2025 TIMING: 43944000 CPU: 48758.2, 0.00924156/step Wall: 48758.2, 0.00924156/step, 15.5464 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43944000 1933.3955 10370.9843 6867.3887 84.7303 -81404.2237 635.8267 0.0000 0.0000 24424.9999 -37086.8982 310.3961 -61511.8981 -36916.3782 310.2953 36.1268 49.3576 349773.9054 2.0299 2.5848 PRESSURE: 43944500 -241.378 -70.1027 -278.663 -70.1027 -531.339 279.145 -278.663 279.145 -534.526 GPRESSURE: 43944500 -239.562 -43.4939 -262.84 25.7885 -523.821 418.972 -236.791 382.209 -491.534 PRESSAVG: 43944500 -26.9789 -46.4659 -67.5323 -46.4659 36.7759 -40.0659 -67.5323 -40.0659 -9.97782 GPRESSAVG: 43944500 -26.5069 -46.9632 -66.8641 -46.8649 37.8496 -41.5356 -68.7591 -39.5434 -9.82702 TIMING: 43944500 CPU: 48762.8, 0.00927163/step Wall: 48762.8, 0.00927163/step, 15.5957 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43944500 1952.6882 10448.9268 6858.7006 89.8861 -81473.1678 487.4410 0.0000 0.0000 24317.6700 -37317.8551 309.0321 -61635.5250 -37147.3638 309.5333 -435.7475 -418.3058 349824.1691 -0.0603 0.5052 LDB: ============= START OF LOAD BALANCING ============== 48768.9 LDB: ============== END OF LOAD BALANCING =============== 48768.9 LDB: =============== DONE WITH MIGRATION ================ 48768.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48769.3 LDB: Largest compute 590 load 0.041693 is 12.7% of average load 0.328588 LDB: Average compute 0.011212 is 3.4% of average load 0.328588 LDB: TIME 48769.3 LOAD: AVG 0.328588 MAX 0.35371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48769.3 LOAD: AVG 0.328588 MAX 0.35371 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48769.3 LOAD: AVG 0.328588 MAX 0.345991 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48769.3 LDB: =============== DONE WITH MIGRATION ================ 48769.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43945000 WRITING COORDINATES TO RESTART FILE AT STEP 43945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43945000 -571.622 2.04972 -118.86 2.04972 257.241 -196.417 -118.86 -196.417 -700.163 GPRESSURE: 43945000 -486.043 -56.8643 -123.484 77.6157 171.095 -194.086 -143.609 -256.287 -661.595 PRESSAVG: 43945000 -24.4503 -58.4186 64.4356 -58.4186 8.94089 -39.688 64.4356 -39.688 7.87533 GPRESSAVG: 43945000 -23.8722 -57.3671 64.0571 -56.8502 11.3102 -39.4179 63.9339 -38.6473 6.95306 TIMING: 43945000 CPU: 48767.4, 0.00927097/step Wall: 48767.4, 0.00927097/step, 15.5933 hours remaining, 3901.785156 MB of memory 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 1966.3572 10429.6025 6868.5362 87.8276 -81575.1423 753.8864 0.0000 0.0000 24352.1146 -37116.8178 309.4698 -61468.9324 -36943.1058 309.6381 -338.1814 -325.5144 351798.2447 -2.5447 -1.8696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43945000 PRESSURE: 43945500 365.853 44.4166 196.506 44.4166 -224.778 74.8514 196.506 74.8514 195.962 GPRESSURE: 43945500 329.63 -52.0276 180.41 -93.5618 -142.268 100.81 6.42651 -13.6837 191.288 PRESSAVG: 43945500 8.35606 -54.0477 11.1909 -54.0477 26.2476 -15.5978 11.1909 -15.5978 -20.972 GPRESSAVG: 43945500 6.18561 -55.7094 9.56425 -52.6795 24.6459 -15.8146 11.4523 -15.5533 -21.2184 TIMING: 43945500 CPU: 48772.1, 0.00925521/step Wall: 48772.1, 0.00925521/step, 15.5655 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43945500 1954.6376 10468.7452 6843.2876 86.7525 -81539.5079 646.8423 0.0000 0.0000 24321.4178 -37217.8250 309.0797 -61539.2428 -37041.9420 309.6138 112.3458 126.2166 349804.7381 4.5439 3.2043 PRESSURE: 43946000 -507.859 -307.354 -161.522 -307.354 -61.9778 -261.648 -161.522 -261.648 -203.503 GPRESSURE: 43946000 -456.546 -275.937 -121.525 -208.245 -30.8039 -131.53 -2.59543 -266.886 -197.144 PRESSAVG: 43946000 18.5337 -44.6672 -17.9443 -44.6672 -2.77754 -11.3947 -17.9443 -11.3947 -6.91103 GPRESSAVG: 43946000 16.6056 -45.0796 -15.6384 -45.5867 -3.79226 -11.214 -19.7595 -11.5392 -6.20359 TIMING: 43946000 CPU: 48776.7, 0.00931038/step Wall: 48776.7, 0.00931038/step, 15.657 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43946000 1901.4235 10431.6172 6866.4740 96.2677 -81439.4065 643.6098 0.0000 0.0000 24516.1686 -36983.8457 311.5547 -61500.0143 -36808.5447 309.8565 -257.7802 -228.1646 350958.9342 2.9484 2.2033 PRESSURE: 43946500 388.447 -61.5193 429.864 -61.5193 -299.366 13.9597 429.864 13.9597 -516.959 GPRESSURE: 43946500 440.782 -230.412 544.632 -156.589 -343.329 105.426 209.822 -57.5541 -409.66 PRESSAVG: 43946500 9.9269 -64.0839 53.4196 -64.0839 -12.2395 10.7128 53.4196 10.7128 23.6643 GPRESSAVG: 43946500 9.22179 -62.6023 54.9963 -64.3209 -12.1672 12.4733 53.1285 8.34432 22.349 TIMING: 43946500 CPU: 48781.3, 0.00925347/step Wall: 48781.3, 0.00925347/step, 15.56 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43946500 1902.8092 10370.2617 6902.6615 85.2967 -81379.6853 601.3152 0.0000 0.0000 24643.1675 -36874.1735 313.1686 -61517.3410 -36691.0835 311.3352 -142.6258 -104.0688 349846.6376 7.1172 6.4679 LDB: ============= START OF LOAD BALANCING ============== 48783.8 LDB: ============== END OF LOAD BALANCING =============== 48783.8 LDB: =============== DONE WITH MIGRATION ================ 48783.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48784.2 LDB: Largest compute 732 load 0.044268 is 13.5% of average load 0.328081 LDB: Average compute 0.011219 is 3.4% of average load 0.328081 LDB: TIME 48784.2 LOAD: AVG 0.328081 MAX 0.350323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48784.2 LOAD: AVG 0.328081 MAX 0.350323 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48784.2 LOAD: AVG 0.328081 MAX 0.345796 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48784.2 LDB: =============== DONE WITH MIGRATION ================ 48784.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43947000 163.46 -197.026 -51.4579 -197.026 -242.947 227.201 -51.4579 227.201 68.8956 GPRESSURE: 43947000 182.522 -240.367 -72.073 -155.9 -168.634 262.72 -32.6716 137.222 34.8126 PRESSAVG: 43947000 8.50331 -62.2305 16.4139 -62.2305 24.6928 25.2092 16.4139 25.2092 11.0655 GPRESSAVG: 43947000 8.10951 -62.6787 16.11 -62.2863 26.8923 25.362 17.1731 23.8204 12.426 TIMING: 43947000 CPU: 48786, 0.00925544/step Wall: 48786, 0.00925544/step, 15.562 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43947000 1869.6639 10444.8546 6894.3145 85.1486 -81085.8561 435.8377 0.0000 0.0000 24124.6873 -37231.3495 306.5797 -61356.0368 -37055.5294 310.0699 -3.5306 16.2336 349830.1837 14.7539 15.8093 PRESSURE: 43947500 192.948 21.2024 -1.26892 21.2024 651.092 333.554 -1.26892 333.554 46.5528 GPRESSURE: 43947500 134.927 -21.2072 -42.6089 32.1683 612.1 322.247 10.3667 345.487 175.912 PRESSAVG: 43947500 15.175 -7.98897 25.442 -7.98897 -5.58468 -24.5219 25.442 -24.5219 1.66951 GPRESSAVG: 43947500 13.1625 -6.75004 25.0007 -8.41639 -8.14938 -24.7923 26.5338 -23.3961 2.4459 TIMING: 43947500 CPU: 48790.7, 0.00937714/step Wall: 48790.7, 0.00937714/step, 15.7653 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43947500 1913.3024 10381.8740 6934.3481 98.1121 -81473.6688 756.7743 0.0000 0.0000 24432.8191 -36956.4387 310.4954 -61389.2579 -36780.0604 309.6969 296.8642 307.6464 349938.1085 3.7533 2.4864 PRESSURE: 43948000 -444.453 88.3672 412.332 88.3672 -282.868 -225.321 412.332 -225.321 -582.749 GPRESSURE: 43948000 -330.022 201.057 375.281 18.9903 -296.026 -83.489 260.676 -118.922 -555.292 PRESSAVG: 43948000 -46.0027 1.92523 16.4323 1.92523 40.5556 11.5768 16.4323 11.5768 9.39098 GPRESSAVG: 43948000 -44.5497 1.33431 15.2673 2.74633 40.2627 10.5784 18.4099 11.0957 8.71977 TIMING: 43948000 CPU: 48795.3, 0.0093009/step Wall: 48795.3, 0.0093009/step, 15.6358 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43948000 1894.9168 10469.6968 6874.1745 84.2991 -81020.7924 313.1464 0.0000 0.0000 24330.6004 -37053.9583 309.1964 -61384.5587 -36879.0020 310.1822 -436.6901 -393.7803 349325.2067 1.3146 1.4776 LDB: ============= START OF LOAD BALANCING ============== 48798.7 LDB: ============== END OF LOAD BALANCING =============== 48798.7 LDB: =============== DONE WITH MIGRATION ================ 48798.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48799.1 LDB: Largest compute 3084 load 0.041206 is 12.5% of average load 0.329527 LDB: Average compute 0.011248 is 3.4% of average load 0.329527 LDB: TIME 48799.1 LOAD: AVG 0.329527 MAX 0.355403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48799.1 LOAD: AVG 0.329527 MAX 0.355403 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48799.1 LOAD: AVG 0.329527 MAX 0.347187 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48799.1 LDB: =============== DONE WITH MIGRATION ================ 48799.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43948500 -106.098 -597.66 -386.753 -597.66 141.439 187.057 -386.753 187.057 -392.34 GPRESSURE: 43948500 -212.539 -570.88 -369.69 -537.225 149.236 28.6413 -521.812 147.724 -302.93 PRESSAVG: 43948500 35.6379 -29.4957 18.6068 -29.4957 12.6172 -32.2687 18.6068 -32.2687 -6.77879 GPRESSAVG: 43948500 33.3632 -29.7428 18.6337 -30.0224 12.9526 -31.5716 16.0001 -30.9844 -6.03548 TIMING: 43948500 CPU: 48800, 0.00930393/step Wall: 48800, 0.00930393/step, 15.6397 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43948500 1955.0215 10425.8660 6857.0662 92.9283 -81170.5237 501.0008 0.0000 0.0000 24447.8365 -36890.8043 310.6863 -61338.6408 -36716.1623 310.4435 -118.9997 -122.0777 350637.1472 13.8254 13.4268 PRESSURE: 43949000 30.3687 -289.306 63.6534 -289.306 66.1038 -23.8119 63.6534 -23.8119 122.63 GPRESSURE: 43949000 82.288 -46.0921 77.9195 -194.599 110.962 -31.6566 -63.0168 -22.5915 127.629 PRESSAVG: 43949000 37.6647 24.6363 12.3418 24.6363 -14.228 -75.6951 12.3418 -75.6951 13.9541 GPRESSAVG: 43949000 36.6684 22.5142 12.8441 23.2185 -12.9419 -75.3301 12.3312 -77.0105 14.8247 TIMING: 43949000 CPU: 48804.6, 0.00920708/step Wall: 48804.6, 0.00920708/step, 15.4756 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43949000 1898.8482 10551.0007 6908.7340 94.8983 -80988.0864 354.1771 0.0000 0.0000 24081.5780 -37098.8500 306.0318 -61180.4280 -36917.2066 310.6266 73.0341 106.9597 349790.8065 12.4636 12.8504 PRESSURE: 43949500 -155.772 -567.216 -295.731 -567.216 -918.342 -401.231 -295.731 -401.231 35.2362 GPRESSURE: 43949500 -214.87 -547.656 -362.234 -402.006 -701.31 -276.828 -85.9397 -236.498 -114.496 PRESSAVG: 43949500 7.59097 8.83275 11.8507 8.83275 -70.6549 40.453 11.8507 40.453 0.016668 GPRESSAVG: 43949500 7.83949 8.49201 11.5422 11.5084 -70.5259 36.6596 11.8708 41.4348 -0.666188 TIMING: 43949500 CPU: 48809.2, 0.00922953/step Wall: 48809.2, 0.00922953/step, 15.512 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43949500 1887.1296 10476.6778 6872.6313 88.7680 -81110.9218 437.7162 0.0000 0.0000 24569.6939 -36778.3051 312.2349 -61347.9990 -36598.2923 310.8285 -346.2925 -343.5589 350739.5181 -21.0158 -21.1175 LDB: ============= START OF LOAD BALANCING ============== 48813.5 LDB: ============== END OF LOAD BALANCING =============== 48813.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48813.5 LDB: ============= START OF LOAD BALANCING ============== 48813.9 LDB: Largest compute 3084 load 0.045824 is 13.9% of average load 0.330222 LDB: Average compute 0.011209 is 3.4% of average load 0.330222 LDB: TIME 48813.9 LOAD: AVG 0.330222 MAX 0.357142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48813.9 LOAD: AVG 0.330222 MAX 0.357142 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48813.9 LOAD: AVG 0.330222 MAX 0.348092 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48813.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48813.9 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 271.756 181.15 -18.2973 181.15 379.108 -353.126 -18.2973 -353.126 240.337 GPRESSURE: 43950000 304.059 -0.678621 157.884 143.099 452.671 -397.838 -117.569 -283.232 278.082 PRESSAVG: 43950000 12.4015 -19.1644 -1.40803 -19.1644 2.63268 -33.4952 -1.40803 -33.4952 -3.64853 GPRESSAVG: 43950000 14.2386 -19.2662 -1.7036 -18.2885 4.01592 -33.9406 -3.00928 -33.6556 -5.7862 TIMING: 43950000 CPU: 48813.8, 0.00927788/step Wall: 48813.8, 0.00927788/step, 15.592 hours remaining, 3901.785156 MB of memory 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 1907.9143 10514.2014 6867.2355 81.0397 -81364.7640 563.6510 0.0000 0.0000 24586.8725 -36843.8496 312.4532 -61430.7220 -36671.3797 311.9207 297.0670 344.9374 350840.9779 3.7952 4.1561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43950000 PRESSURE: 43950500 247.77 18.8227 72.8286 18.8227 147.795 -106.095 72.8286 -106.095 118.581 GPRESSURE: 43950500 189.002 -128.454 33.3446 -1.38617 315.903 -228.827 64.4152 -6.64918 94.7504 PRESSAVG: 43950500 13.7806 -47.478 -85.6898 -47.478 28.8116 -15.9956 -85.6898 -15.9956 14.1875 GPRESSAVG: 43950500 14.2688 -48.7317 -87.1829 -48.6961 29.9471 -18.8521 -86.3074 -18.274 14.8867 TIMING: 43950500 CPU: 48818.4, 0.00925144/step Wall: 48818.4, 0.00925144/step, 15.5463 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43950500 1893.5228 10486.9105 6894.5396 93.7492 -81467.2990 738.2139 0.0000 0.0000 24600.7654 -36759.5977 312.6297 -61360.3631 -36572.7996 311.5921 171.3820 199.8853 350228.1216 18.9266 19.7009 PRESSURE: 43951000 -279.774 110.541 389.162 110.541 -811.782 -38.329 389.162 -38.329 -116.718 GPRESSURE: 43951000 -324.377 -22.7184 433.017 -1.49096 -849.006 -95.012 460.111 -57.3108 24.265 PRESSAVG: 43951000 38.7598 -32.4966 -7.09188 -32.4966 8.61388 2.11357 -7.09188 2.11357 7.59389 GPRESSAVG: 43951000 39.5204 -30.0584 -5.3004 -32.8763 8.13325 3.07712 -7.67583 1.44257 8.34031 TIMING: 43951000 CPU: 48823, 0.00921949/step Wall: 48823, 0.00921949/step, 15.4913 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43951000 1906.4810 10455.3315 6832.7771 78.7525 -81238.2832 629.2194 0.0000 0.0000 24722.9955 -36612.7261 314.1830 -61335.7217 -36428.6867 312.1902 -402.7581 -383.0393 351931.9289 18.3225 18.6646 LDB: ============= START OF LOAD BALANCING ============== 48828.3 LDB: ============== END OF LOAD BALANCING =============== 48828.3 LDB: =============== DONE WITH MIGRATION ================ 48828.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48828.7 LDB: Largest compute 3083 load 0.041853 is 12.8% of average load 0.328125 LDB: Average compute 0.011173 is 3.4% of average load 0.328125 LDB: TIME 48828.7 LOAD: AVG 0.328125 MAX 0.353265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48828.7 LOAD: AVG 0.328125 MAX 0.353265 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48828.7 LOAD: AVG 0.328125 MAX 0.345867 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48828.7 LDB: =============== DONE WITH MIGRATION ================ 48828.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43951500 133.242 -333.514 -288.538 -333.514 63.4373 -125.282 -288.538 -125.282 -108.869 GPRESSURE: 43951500 186.682 -388.834 -335.768 -348.917 238.467 -51.6655 -300.503 82.1639 -218.042 PRESSAVG: 43951500 33.7142 14.3095 -21.4524 14.3095 45.6095 39.8785 -21.4524 39.8785 19.4244 GPRESSAVG: 43951500 33.2417 15.979 -22.2965 16.6839 46.3888 41.6731 -21.3339 40.224 20.333 TIMING: 43951500 CPU: 48827.7, 0.0092613/step Wall: 48827.7, 0.0092613/step, 15.5603 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43951500 1875.5788 10408.7323 6961.1902 95.0755 -81294.2515 731.2632 0.0000 0.0000 24398.1214 -36824.2902 310.0545 -61222.4116 -36649.2399 311.3394 29.2701 69.0355 351614.6942 32.9160 33.3212 PRESSURE: 43952000 148.48 317.899 634.734 317.899 -570.647 -31.5025 634.734 -31.5025 -229.531 GPRESSURE: 43952000 208.77 398.714 499.137 418.495 -547.289 54.3372 525.432 -280.303 -223.182 PRESSAVG: 43952000 1.82102 -9.9872 11.5991 -9.9872 52.3693 43.7894 11.5991 43.7894 -5.07846 GPRESSAVG: 43952000 1.21122 -10.996 13.8329 -9.96074 51.7501 44.0948 11.0756 42.6279 -5.37378 TIMING: 43952000 CPU: 48832.3, 0.00924914/step Wall: 48832.3, 0.00924914/step, 15.5385 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43952000 1972.2036 10511.9966 6818.7430 84.4399 -80986.2080 495.4612 0.0000 0.0000 24499.5024 -36603.8612 311.3429 -61103.3636 -36426.4593 310.7145 -217.2327 -187.2338 351373.9492 16.3706 15.8625 PRESSURE: 43952500 -306.119 51.6012 194.11 51.6012 24.9327 39.1985 194.11 39.1985 122.341 GPRESSURE: 43952500 -194.451 -83.6805 31.7487 11.9426 126.477 -71.3569 159.7 -135.686 2.0065 PRESSAVG: 43952500 -27.1788 12.319 5.19898 12.319 26.937 -6.97623 5.19898 -6.97623 -7.65656 GPRESSAVG: 43952500 -28.2509 11.7381 3.2106 12.7922 25.0445 -6.74324 7.0081 -7.54687 -8.29468 TIMING: 43952500 CPU: 48836.9, 0.00923379/step Wall: 48836.9, 0.00923379/step, 15.5115 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43952500 1875.1573 10465.6130 6900.4553 101.4215 -81512.3248 753.4011 0.0000 0.0000 24555.7783 -36860.4982 312.0580 -61416.2766 -36669.2206 311.1270 -52.9485 -21.9891 352766.1430 -2.6328 -3.8337 LDB: ============= START OF LOAD BALANCING ============== 48843.1 LDB: ============== END OF LOAD BALANCING =============== 48843.1 LDB: =============== DONE WITH MIGRATION ================ 48843.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48843.5 LDB: Largest compute 3083 load 0.042428 is 12.9% of average load 0.327914 LDB: Average compute 0.011161 is 3.4% of average load 0.327914 LDB: TIME 48843.5 LOAD: AVG 0.327914 MAX 0.355926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48843.5 LOAD: AVG 0.327914 MAX 0.355926 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48843.5 LOAD: AVG 0.327914 MAX 0.344777 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48843.5 LDB: =============== DONE WITH MIGRATION ================ 48843.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43953000 -126.597 2.20413 291.16 2.20413 67.0783 -52.8927 291.16 -52.8927 -97.6311 GPRESSURE: 43953000 -59.5418 -187.693 199.419 16.291 44.5326 -67.3508 227.093 -30.3828 -63.6332 PRESSAVG: 43953000 10.3074 28.3156 -15.9323 28.3156 -6.50588 -80.675 -15.9323 -80.675 9.56216 GPRESSAVG: 43953000 9.65881 30.5423 -15.5945 28.5774 -5.09216 -82.9174 -17.8546 -80.8346 10.0232 TIMING: 43953000 CPU: 48841.6, 0.00934715/step Wall: 48841.6, 0.00934715/step, 15.7006 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43953000 1915.7317 10520.0925 6894.3440 94.8776 -81257.0534 616.4244 0.0000 0.0000 24575.7396 -36639.8436 312.3117 -61215.5832 -36459.5791 311.1516 -52.3832 -26.2141 352620.3161 4.4546 4.8633 PRESSURE: 43953500 -117.398 -88.8687 -210.163 -88.8687 247.95 33.2783 -210.163 33.2783 285.749 GPRESSURE: 43953500 -107.411 28.2745 -178.462 -152.927 317.451 -13.8842 17.4042 -116.192 249.574 PRESSAVG: 43953500 38.5443 39.8185 -8.44027 39.8185 -45.8802 5.06112 -8.44027 5.06112 -17.1644 GPRESSAVG: 43953500 35.7476 36.6424 -9.21694 39.4109 -45.6701 3.40827 -8.20516 6.07612 -14.9181 TIMING: 43953500 CPU: 48846.2, 0.0092642/step Wall: 48846.2, 0.0092642/step, 15.56 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43953500 1923.8376 10573.3651 6914.4969 90.4252 -81000.4026 589.2022 0.0000 0.0000 24319.2426 -36589.8330 309.0521 -60909.0756 -36416.4115 311.7184 138.7669 153.2044 352325.0388 -8.1667 -8.2802 PRESSURE: 43954000 209.805 -216.751 229.341 -216.751 -732.043 185.393 229.341 185.393 -250.688 GPRESSURE: 43954000 129.333 -140.168 101.218 -237.095 -673.104 160.07 161.806 91.1379 -165.095 PRESSAVG: 43954000 34.1097 -54.1124 -22.0121 -54.1124 -59.9413 16.3783 -22.0121 16.3783 -8.4701 GPRESSAVG: 43954000 35.4072 -53.6359 -21.6595 -51.8333 -60.2572 15.0743 -21.1452 17.0258 -9.17565 TIMING: 43954000 CPU: 48850.9, 0.00928648/step Wall: 48850.9, 0.00928648/step, 15.5961 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43954000 1931.3534 10487.1880 6924.8859 92.2030 -81004.9023 437.4168 0.0000 0.0000 24402.6982 -36729.1569 310.1127 -61131.8551 -36546.4989 311.2541 -257.6422 -236.2888 350684.0661 -11.4339 -11.3419 PRESSURE: 43954500 -45.9713 292.873 4.0629 292.873 228.318 105.582 4.0629 105.582 -233.897 GPRESSURE: 43954500 -59.3252 307.374 -24.9505 307.621 237.182 122.344 160.891 113.775 -160.753 PRESSAVG: 43954500 -20.9448 1.18861 -10.4192 1.18861 49.6009 37.7551 -10.4192 37.7551 -1.44452 GPRESSAVG: 43954500 -20.3099 2.06231 -11.7808 0.218521 49.4134 38.0866 -12.3456 39.1646 -0.852003 TIMING: 43954500 CPU: 48855.5, 0.00927974/step Wall: 48855.5, 0.00927974/step, 15.5835 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43954500 1894.3689 10444.4710 6885.3987 87.8672 -81272.8596 751.7379 0.0000 0.0000 24398.8358 -36810.1801 310.0636 -61209.0159 -36632.1239 311.4704 -17.1833 5.7012 351624.7420 9.0705 9.4171 LDB: ============= START OF LOAD BALANCING ============== 48858 LDB: ============== END OF LOAD BALANCING =============== 48858 LDB: =============== DONE WITH MIGRATION ================ 48858 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48858.3 LDB: Largest compute 798 load 0.043197 is 13.1% of average load 0.329160 LDB: Average compute 0.011155 is 3.4% of average load 0.329160 LDB: TIME 48858.3 LOAD: AVG 0.32916 MAX 0.359162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48858.4 LOAD: AVG 0.32916 MAX 0.359162 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48858.4 LOAD: AVG 0.32916 MAX 0.346396 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48858.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48858.4 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 463.935 -67.0766 263.326 -67.0766 -99.5155 -137.92 263.326 -137.92 8.97892 GPRESSURE: 43955000 488.236 -22.6298 341.12 -89.602 -84.887 -4.20824 270.333 -31.1276 -26.6751 PRESSAVG: 43955000 13.3098 -3.19062 36.7083 -3.19062 -9.48139 20.9347 36.7083 20.9347 -0.00772358 GPRESSAVG: 43955000 14.0716 -3.90981 36.521 -3.2459 -9.11442 22.8011 38.7556 22.3603 -1.6197 TIMING: 43955000 CPU: 48860.2, 0.00934547/step Wall: 48860.2, 0.00934547/step, 15.6926 hours remaining, 3901.785156 MB of memory 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 1963.6474 10468.1839 6940.0991 88.6966 -81310.4542 697.0600 0.0000 0.0000 24401.1803 -36751.5869 310.0934 -61152.7672 -36565.5300 310.5794 124.4660 125.5580 351608.9183 1.2735 1.1125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43955000 PRESSURE: 43955500 -163.641 -93.9943 39.3364 -93.9943 6.40733 -63.0117 39.3364 -63.0117 -616.425 GPRESSURE: 43955500 -135.711 -31.0239 -1.34239 -218.461 22.5237 -26.3201 5.28074 -76.7774 -581.333 PRESSAVG: 43955500 28.3139 -2.47995 27.1635 -2.47995 -72.9909 45.6755 27.1635 45.6755 0.0116974 GPRESSAVG: 43955500 27.3318 -3.21071 27.0604 -4.45597 -74.1966 47.0294 25.4914 46.4302 0.0289444 TIMING: 43955500 CPU: 48864.8, 0.00923729/step Wall: 48864.8, 0.00923729/step, 15.5097 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43955500 1920.0979 10415.6262 6924.8038 91.9776 -81455.6472 798.7104 0.0000 0.0000 24401.0703 -36903.3610 310.0920 -61304.4312 -36723.2495 310.8015 -257.8862 -231.5067 352751.8445 -14.8884 -15.6120 PRESSURE: 43956000 505.579 -496.06 -65.0038 -496.06 377.659 384.676 -65.0038 384.676 553.722 GPRESSURE: 43956000 589.153 -285.601 -121.584 -356.807 402.809 309.075 15.1984 295.607 535.634 PRESSAVG: 43956000 -29.593 -8.64494 17.0217 -8.64494 8.48401 53.8618 17.0217 53.8618 1.42182 GPRESSAVG: 43956000 -29.914 -7.94483 15.054 -5.66723 6.42296 53.8799 17.706 52.6442 1.33452 TIMING: 43956000 CPU: 48869.4, 0.00927328/step Wall: 48869.4, 0.00927328/step, 15.5688 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43956000 1917.9829 10513.1946 6930.7860 101.2786 -81243.8749 779.4965 0.0000 0.0000 24315.3315 -36685.8049 309.0024 -61001.1364 -36504.7355 311.1289 478.9868 509.1987 351478.2400 -6.5624 -7.3855 LDB: ============= START OF LOAD BALANCING ============== 48872.8 LDB: ============== END OF LOAD BALANCING =============== 48872.8 LDB: =============== DONE WITH MIGRATION ================ 48872.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48873.2 LDB: Largest compute 3083 load 0.042524 is 12.9% of average load 0.329194 LDB: Average compute 0.011223 is 3.4% of average load 0.329194 LDB: TIME 48873.2 LOAD: AVG 0.329194 MAX 0.349242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48873.2 LOAD: AVG 0.329194 MAX 0.349242 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48873.2 LOAD: AVG 0.329194 MAX 0.346472 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48873.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48873.2 PRESSURE: 43956500 -157.522 -111.914 59.4196 -111.914 -455.006 91.8212 59.4196 91.8212 -227.371 GPRESSURE: 43956500 -187.436 -43.938 -22.5686 -75.9335 -383.512 147.239 265.122 -35.0756 -149.384 PRESSAVG: 43956500 45.1581 -87.8212 13.4569 -87.8212 42.5461 52.1234 13.4569 52.1234 29.4973 GPRESSAVG: 43956500 44.8097 -87.6281 13.8044 -88.4077 42.3052 52.2399 12.636 51.6941 29.8871 TIMING: 43956500 CPU: 48874.1, 0.00928594/step Wall: 48874.1, 0.00928594/step, 15.5888 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43956500 1876.2967 10504.4891 6873.5623 98.5781 -80949.9825 436.2781 0.0000 0.0000 24521.9411 -36638.8370 311.6280 -61160.7782 -36458.8895 311.4577 -279.9665 -240.1106 350419.1192 39.0672 39.0007 PRESSURE: 43957000 -158.324 56.1522 -310.551 56.1522 -361.55 85.6118 -310.551 85.6118 -475.246 GPRESSURE: 43957000 -222.628 40.8734 -291.259 74.6639 -312.894 91.8664 -98.7521 100.613 -441.093 PRESSAVG: 43957000 -46.7516 -31.1271 45.5769 -31.1271 53.298 -18.4245 45.5769 -18.4245 -20.2589 GPRESSAVG: 43957000 -47.2383 -30.4562 46.4598 -35.1227 53.1411 -17.6318 46.3487 -18.7177 -21.0549 TIMING: 43957000 CPU: 48878.7, 0.00927093/step Wall: 48878.7, 0.00927093/step, 15.5623 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43957000 1881.3281 10483.1461 6860.6504 90.1083 -81193.2954 441.7857 0.0000 0.0000 24552.3113 -36883.9654 312.0140 -61436.2767 -36718.7781 311.1550 -331.7069 -325.5383 350523.9567 -4.5708 -5.0507 PRESSURE: 43957500 -282.445 -73.5504 -106.631 -73.5504 -455.411 -53.749 -106.631 -53.749 -96.2664 GPRESSURE: 43957500 -184.975 -111.385 48.2907 -286.195 -463.25 -92.4058 -154.289 -168.18 -164.864 PRESSAVG: 43957500 10.0434 -19.3066 35.5547 -19.3066 41.0582 23.0872 35.5547 23.0872 16.9605 GPRESSAVG: 43957500 10.6073 -18.8391 36.6287 -19.8552 40.0881 20.6178 34.9864 22.3182 19.2973 TIMING: 43957500 CPU: 48883.3, 0.00926257/step Wall: 48883.3, 0.00926256/step, 15.547 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43957500 1926.7338 10454.5034 6919.6702 91.6293 -81524.2783 719.1987 0.0000 0.0000 24522.2279 -36890.3151 311.6317 -61412.5429 -36714.5401 310.3078 -278.0406 -271.0298 351895.2755 22.6874 23.3309 LDB: ============= START OF LOAD BALANCING ============== 48887.7 LDB: ============== END OF LOAD BALANCING =============== 48887.7 LDB: =============== DONE WITH MIGRATION ================ 48887.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48888 LDB: Largest compute 3020 load 0.042123 is 12.8% of average load 0.328846 LDB: Average compute 0.011193 is 3.4% of average load 0.328846 LDB: TIME 48888 LOAD: AVG 0.328846 MAX 0.353213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48888.1 LOAD: AVG 0.328846 MAX 0.353213 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48888.1 LOAD: AVG 0.328846 MAX 0.346129 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48888.1 LDB: =============== DONE WITH MIGRATION ================ 48888.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43958000 -411.53 180.918 370.86 180.918 -140.347 -169.405 370.86 -169.405 -210.835 GPRESSURE: 43958000 -238.103 58.6814 322.333 19.5993 -231.788 -189.177 175.167 -297.183 -231.064 PRESSAVG: 43958000 7.75434 -59.1906 0.437464 -59.1906 3.84738 60.7494 0.437464 60.7494 -14.3548 GPRESSAVG: 43958000 9.5857 -57.6815 -0.525291 -56.9106 4.70971 61.9947 -2.1171 61.2557 -15.8477 TIMING: 43958000 CPU: 48888, 0.00931762/step Wall: 48888, 0.00931763/step, 15.6381 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43958000 1877.3176 10361.0423 6936.8887 79.1444 -81013.2709 339.8415 0.0000 0.0000 24308.6170 -37110.4193 308.9171 -61419.0363 -36934.5158 309.9242 -254.2370 -233.6519 350339.1257 -0.9177 -0.5174 PRESSURE: 43958500 306.573 88.4521 -25.5818 88.4521 -363.361 202.195 -25.5818 202.195 -59.0969 GPRESSURE: 43958500 319.925 36.4241 -80.2191 -162.697 -461.957 139.615 188.874 327.435 90.5822 PRESSAVG: 43958500 -54.9485 -79.1916 -21.3484 -79.1916 -20.9498 -39.8983 -21.3484 -39.8983 31.4908 GPRESSAVG: 43958500 -54.1151 -79.3829 -21.1381 -78.7651 -21.5471 -39.2356 -18.5931 -40.6546 30.9667 TIMING: 43958500 CPU: 48892.6, 0.00924551/step Wall: 48892.6, 0.00924551/step, 15.5158 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43958500 1896.5664 10347.8959 6887.1429 93.8372 -81691.4453 765.9960 0.0000 0.0000 24525.7234 -37174.2834 311.6761 -61700.0068 -36995.2394 309.8806 -38.6282 -17.1501 348665.6401 -14.8025 -14.8985 PRESSURE: 43959000 -213.795 -548.426 46.386 -548.426 300.132 38.3233 46.386 38.3233 -44.3576 GPRESSURE: 43959000 -191.774 -267.722 -9.1162 -644.322 333.448 -23.3726 122.353 151.329 -50.7094 PRESSAVG: 43959000 -33.7468 -46.5737 -6.60466 -46.5737 64.8416 22.0572 -6.60466 22.0572 9.33229 GPRESSAVG: 43959000 -33.9185 -46.3865 -6.95571 -47.257 66.4009 21.6959 -6.33291 21.9188 8.15839 TIMING: 43959000 CPU: 48897.3, 0.00929925/step Wall: 48897.3, 0.00929925/step, 15.6047 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43959000 1895.5231 10469.6548 6905.6079 89.0991 -81473.2657 858.6258 0.0000 0.0000 24417.5582 -36837.1968 310.3015 -61254.7550 -36659.0701 309.7972 13.9931 30.3213 350404.8372 13.4757 13.5469 LDB: ============= START OF LOAD BALANCING ============== 48902.5 LDB: ============== END OF LOAD BALANCING =============== 48902.5 LDB: =============== DONE WITH MIGRATION ================ 48902.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48902.9 LDB: Largest compute 454 load 0.042283 is 12.8% of average load 0.329204 LDB: Average compute 0.011213 is 3.4% of average load 0.329204 LDB: TIME 48902.9 LOAD: AVG 0.329204 MAX 0.353323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48902.9 LOAD: AVG 0.329204 MAX 0.353323 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48902.9 LOAD: AVG 0.329204 MAX 0.346677 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48902.9 LDB: =============== DONE WITH MIGRATION ================ 48902.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43959500 6.70167 34.2269 20.6083 34.2269 -284.441 -397.301 20.6083 -397.301 43.3987 GPRESSURE: 43959500 -105.773 107.803 93.7075 14.9548 -145.947 -433.385 -148.989 -455.932 101.474 PRESSAVG: 43959500 -113.817 -27.4235 37.4331 -27.4235 12.7294 -55.2268 37.4331 -55.2268 21.2433 GPRESSAVG: 43959500 -113.987 -28.1058 37.1855 -25.0937 14.108 -55.0502 34.4404 -54.4519 20.4603 TIMING: 43959500 CPU: 48901.9, 0.00931227/step Wall: 48901.9, 0.00931227/step, 15.6252 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43959500 1909.8584 10399.9117 6863.3767 92.6532 -81512.4167 741.7478 0.0000 0.0000 24220.4093 -37284.4596 307.7961 -61504.8689 -37106.1981 309.8669 -78.1135 -50.0818 350900.3047 -26.6148 -26.4728 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 539.286 460.893 -506.123 460.893 -264.47 414.26 -506.123 414.26 -265.094 GPRESSURE: 43960000 420.679 380.364 -427.141 296.21 -124.484 235.052 -439.76 435.356 -227.315 PRESSAVG: 43960000 0.535412 15.9852 -16.6345 15.9852 -26.054 -7.94625 -16.6345 -7.94625 2.7798 GPRESSAVG: 43960000 0.63328 15.6887 -17.2111 15.9686 -25.4065 -7.75641 -16.0613 -7.36265 2.02412 TIMING: 43960000 CPU: 48906.6, 0.00932431/step Wall: 48906.6, 0.00932431/step, 15.6441 hours remaining, 3901.785156 MB of memory 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 1888.4287 10565.2018 6885.2649 92.0308 -81354.9909 639.3840 0.0000 0.0000 24315.2564 -36969.4243 309.0014 -61284.6808 -36791.6236 309.1680 3.2407 22.9602 351400.2183 -7.5796 -7.5830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43960000 PRESSURE: 43960500 323.536 147.492 129.513 147.492 268.263 75.8741 129.513 75.8741 645.699 GPRESSURE: 43960500 324.679 124.249 245.405 33.6482 235.856 49.2454 -3.38189 -144.336 750.402 PRESSAVG: 43960500 -9.16141 19.3847 -35.0665 19.3847 -4.47403 10.0969 -35.0665 10.0969 -27.3875 GPRESSAVG: 43960500 -5.55371 18.7157 -35.5605 20.5236 -5.38375 9.64447 -34.9383 9.35448 -26.4619 TIMING: 43960500 CPU: 48911.2, 0.00930576/step Wall: 48911.2, 0.00930576/step, 15.6117 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43960500 1909.4369 10372.6224 6935.7158 77.0592 -81765.8399 825.3407 0.0000 0.0000 24389.2360 -37256.4290 309.9416 -61645.6649 -37075.0442 308.9127 412.4994 436.9791 351076.6902 -13.6743 -12.4665 LDB: ============= START OF LOAD BALANCING ============== 48917.4 LDB: ============== END OF LOAD BALANCING =============== 48917.4 LDB: =============== DONE WITH MIGRATION ================ 48917.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48917.8 LDB: Largest compute 1338 load 0.047437 is 14.5% of average load 0.328253 LDB: Average compute 0.011239 is 3.4% of average load 0.328253 LDB: TIME 48917.8 LOAD: AVG 0.328253 MAX 0.351029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48917.8 LOAD: AVG 0.328253 MAX 0.351029 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48917.8 LOAD: AVG 0.328253 MAX 0.34609 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48917.8 LDB: =============== DONE WITH MIGRATION ================ 48917.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43961000 212.311 -186.475 169.665 -186.475 -0.129541 32.3731 169.665 32.3731 -0.768354 GPRESSURE: 43961000 249.244 -282.641 149.797 -260.405 -0.990372 102.487 358.421 -0.305259 70.6962 PRESSAVG: 43961000 -96.1363 11.8153 -18.4297 11.8153 77.0067 -5.07667 -18.4297 -5.07667 -18.7991 GPRESSAVG: 43961000 -97.2149 14.4089 -18.4999 12.8985 77.2146 -3.77244 -18.6514 -4.12378 -19.5142 TIMING: 43961000 CPU: 48915.9, 0.00929007/step Wall: 48915.9, 0.00929007/step, 15.5841 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43961000 1917.8091 10372.5161 6947.2380 82.4171 -81362.7583 556.9970 0.0000 0.0000 24401.5622 -37084.2188 310.0982 -61485.7810 -36901.4112 309.3248 70.4710 106.3165 350343.4944 -12.6429 -13.1715 PRESSURE: 43961500 348.02 -1.52466 9.71709 -1.52466 -390.639 -60.4684 9.71709 -60.4684 -366.075 GPRESSURE: 43961500 218.015 -111.619 67.1836 -196.45 -225.539 -19.601 -177.506 -73.2586 -358.19 PRESSAVG: 43961500 44.6617 -24.4215 64.5241 -24.4215 -44.1471 -5.16449 64.5241 -5.16449 22.439 GPRESSAVG: 43961500 43.7683 -24.9575 65.7508 -25.0247 -45.1313 -5.51254 62.8002 -5.16196 21.4715 TIMING: 43961500 CPU: 48920.6, 0.00931865/step Wall: 48920.6, 0.00931865/step, 15.6307 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43961500 1880.8470 10542.3010 6904.2904 89.8263 -81493.1279 577.3824 0.0000 0.0000 24499.8019 -36998.6789 311.3467 -61498.4808 -36818.1983 310.7628 -136.2313 -121.9049 349353.0189 7.6512 6.7029 PRESSURE: 43962000 228.212 -194.95 341.559 -194.95 -50.7283 0.501364 341.559 0.501364 353.437 GPRESSURE: 43962000 165.296 -86.4106 333.25 -62.696 97.3483 26.6945 180.373 -58.6092 377.186 PRESSAVG: 43962000 40.7641 -23.2394 12.2684 -23.2394 -19.8651 -49.531 12.2684 -49.531 -29.7166 GPRESSAVG: 43962000 41.5431 -22.8834 12.3426 -21.2022 -20.3942 -48.1219 12.4353 -47.6294 -30.5387 TIMING: 43962000 CPU: 48925.2, 0.00934242/step Wall: 48925.2, 0.00934242/step, 15.6693 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43962000 1943.7270 10490.8604 6898.5401 92.3327 -81520.8217 591.1116 0.0000 0.0000 24353.1091 -37151.1409 309.4825 -61504.2500 -36983.3634 309.8556 176.9738 213.2769 348395.3110 -2.9392 -3.1299 PRESSURE: 43962500 -263.197 240.067 -258.032 240.067 -175.455 85.0435 -258.032 85.0435 141.34 GPRESSURE: 43962500 -432.582 150.358 -292.055 188.15 78.9939 36.2711 1.4335 -57.2824 138.643 PRESSAVG: 43962500 -6.7644 12.6888 1.55646 12.6888 18.2277 -0.182327 1.55646 -0.182327 15.4001 GPRESSAVG: 43962500 -9.13491 11.471 3.01979 10.9583 21.2315 -1.11824 0.702821 0.841611 16.4234 TIMING: 43962500 CPU: 48929.9, 0.00930171/step Wall: 48929.9, 0.00930171/step, 15.5997 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43962500 1899.5965 10571.9388 6908.7297 94.1155 -81543.3251 424.4869 0.0000 0.0000 24230.5360 -37413.9218 307.9248 -61644.4578 -37238.9402 308.6841 -99.1039 -71.6482 348800.2019 8.9544 9.5067 LDB: ============= START OF LOAD BALANCING ============== 48932.3 LDB: ============== END OF LOAD BALANCING =============== 48932.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48932.3 LDB: ============= START OF LOAD BALANCING ============== 48932.7 LDB: Largest compute 1338 load 0.044001 is 13.3% of average load 0.330721 LDB: Average compute 0.011273 is 3.4% of average load 0.330721 LDB: TIME 48932.7 LOAD: AVG 0.330721 MAX 0.361761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48932.7 LOAD: AVG 0.330721 MAX 0.361761 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48932.7 LOAD: AVG 0.330721 MAX 0.348452 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48932.7 LDB: =============== DONE WITH MIGRATION ================ 48932.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43963000 637.443 -478.312 -443.067 -478.312 697.209 -58.461 -443.067 -58.461 340.348 GPRESSURE: 43963000 694.172 -176.329 -429.157 -428.958 777.989 112.629 -228.504 -170.394 217.499 PRESSAVG: 43963000 -17.4625 -23.1889 13.7175 -23.1889 26.0603 15.634 13.7175 15.634 -14.1518 GPRESSAVG: 43963000 -17.0826 -22.3312 13.56 -22.1085 23.9675 16.9129 15.0233 15.4695 -12.8868 TIMING: 43963000 CPU: 48934.5, 0.00931353/step Wall: 48934.5, 0.00931353/step, 15.6183 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43963000 1859.3946 10555.3325 6861.6731 86.3409 -81814.7568 875.0119 0.0000 0.0000 24410.3621 -37166.6418 310.2101 -61577.0039 -36983.4452 309.5442 558.3334 563.2202 350407.2389 -1.8513 -2.0006 PRESSURE: 43963500 823.238 297.027 31.7019 297.027 503.142 -135.382 31.7019 -135.382 384.807 GPRESSURE: 43963500 769.432 271.46 105.756 238.438 573.2 -60.3301 -313.456 -98.1502 352.34 PRESSAVG: 43963500 -7.55218 32.3633 -5.4763 32.3633 6.04553 20.8963 -5.4763 20.8963 -7.37552 GPRESSAVG: 43963500 -4.49557 31.8403 -4.04146 33.4333 6.91101 20.4692 -5.91057 21.8759 -7.26513 TIMING: 43963500 CPU: 48939.2, 0.0093162/step Wall: 48939.2, 0.0093162/step, 15.6215 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43963500 1870.6594 10473.4986 6878.0132 93.5024 -81751.4945 765.8306 0.0000 0.0000 24298.6409 -37371.3493 308.7903 -61669.9903 -37197.0788 309.0107 570.3955 564.9906 348628.4874 -2.9607 -1.6166 PRESSURE: 43964000 242.305 110.524 191.799 110.524 2.34549 -321.425 191.799 -321.425 491.968 GPRESSURE: 43964000 253.109 234.058 260.126 128.333 133.975 -276.298 124.575 -180.178 429.489 PRESSAVG: 43964000 51.5295 22.3029 16.0249 22.3029 -33.6641 -28.0287 16.0249 -28.0287 -22.4484 GPRESSAVG: 43964000 51.3983 21.1226 14.2149 23.1759 -34.3352 -27.2369 15.8422 -27.4595 -23.0855 TIMING: 43964000 CPU: 48943.9, 0.00931987/step Wall: 48943.9, 0.00931987/step, 15.6263 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43964000 1907.2103 10371.3607 6870.7310 90.2418 -81529.0221 653.1841 0.0000 0.0000 24262.1094 -37374.1848 308.3260 -61636.2942 -37191.5752 308.6194 245.5396 272.1912 350535.5387 -1.5277 -2.0075 LDB: ============= START OF LOAD BALANCING ============== 48947.2 LDB: ============== END OF LOAD BALANCING =============== 48947.2 LDB: =============== DONE WITH MIGRATION ================ 48947.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48947.6 LDB: Largest compute 3084 load 0.044313 is 13.5% of average load 0.329246 LDB: Average compute 0.011228 is 3.4% of average load 0.329246 LDB: TIME 48947.6 LOAD: AVG 0.329246 MAX 0.352912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48947.6 LOAD: AVG 0.329246 MAX 0.352912 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48947.6 LOAD: AVG 0.329246 MAX 0.34669 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48947.6 LDB: =============== DONE WITH MIGRATION ================ 48947.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43964500 -364.767 -285.372 157.234 -285.372 -434.968 -83.9339 157.234 -83.9339 -359.972 GPRESSURE: 43964500 -184.172 -206.653 122.443 -193.64 -513.705 -135.986 168.49 57.6133 -357.25 PRESSAVG: 43964500 -55.3582 -51.5279 38.0295 -51.5279 21.8184 -21.342 38.0295 -21.342 -24.3173 GPRESSAVG: 43964500 -54.0954 -48.5306 38.3666 -51.1186 20.5986 -22.9131 36.7596 -20.6142 -25.974 TIMING: 43964500 CPU: 48948.5, 0.00932685/step Wall: 48948.5, 0.00932685/step, 15.6367 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43964500 1950.1002 10501.2928 6908.2183 94.8379 -81135.0873 400.3460 0.0000 0.0000 24200.3082 -37079.9839 307.5407 -61280.2921 -36900.3743 309.4526 -386.5691 -351.7090 351160.2678 -19.2857 -19.8236 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 520.664 -157.261 137.508 -157.261 -939.702 -13.8364 137.508 -13.8364 5.56123 GPRESSURE: 43965000 489.676 62.7364 245.508 -277.877 -923.884 18.3537 81.1246 -37.1764 37.5849 PRESSAVG: 43965000 52.188 -59.2371 19.2864 -59.2371 -123.794 1.74475 19.2864 1.74475 -17.5953 GPRESSAVG: 43965000 51.6944 -60.7027 19.048 -58.3532 -123.778 1.19167 18.3706 2.12578 -16.8369 TIMING: 43965000 CPU: 48953.2, 0.00932637/step Wall: 48953.2, 0.00932637/step, 15.6346 hours remaining, 3901.785156 MB of memory 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 1934.8428 10474.5627 6912.0195 87.2544 -81412.0211 600.8557 0.0000 0.0000 24365.0078 -37037.4783 309.6337 -61402.4860 -36868.9995 310.6041 -137.8258 -132.2074 349910.0254 -29.7339 -29.6400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43965000 PRESSURE: 43965500 -475.278 104.928 -241.847 104.928 -413.956 -244.825 -241.847 -244.825 40.4409 GPRESSURE: 43965500 -457.078 122.692 -256.769 147.399 -324.312 -324.892 29.6272 -140.212 -34.6167 PRESSAVG: 43965500 6.89289 -5.56193 24.7811 -5.56193 25.1947 -80.9972 24.7811 -80.9972 -9.66633 GPRESSAVG: 43965500 5.65827 -6.58241 24.7306 -4.29324 24.4491 -80.1095 26.7127 -80.8801 -11.3048 TIMING: 43965500 CPU: 48957.9, 0.00938199/step Wall: 48957.9, 0.00938199/step, 15.7266 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43965500 1936.3633 10421.0967 6853.8439 69.0334 -81171.4387 504.9701 0.0000 0.0000 24241.2417 -37144.8896 308.0609 -61386.1314 -36966.9403 309.8329 -282.9308 -272.0023 351379.9544 7.4738 6.2675 LDB: ============= START OF LOAD BALANCING ============== 48962.2 LDB: ============== END OF LOAD BALANCING =============== 48962.2 LDB: =============== DONE WITH MIGRATION ================ 48962.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48962.6 LDB: Largest compute 3083 load 0.044820 is 13.6% of average load 0.330550 LDB: Average compute 0.011223 is 3.4% of average load 0.330550 LDB: TIME 48962.6 LOAD: AVG 0.33055 MAX 0.357326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48962.6 LOAD: AVG 0.33055 MAX 0.357326 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48962.6 LOAD: AVG 0.33055 MAX 0.348507 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48962.6 LDB: =============== DONE WITH MIGRATION ================ 48962.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43966000 -141.559 -36.5349 45.1787 -36.5349 -412.044 163.777 45.1787 163.777 -452.714 GPRESSURE: 43966000 -162.228 51.8597 -51.9312 86.3539 -406.99 42.0456 159.625 135.788 -376.884 PRESSAVG: 43966000 0.147953 -14.0481 -14.541 -14.0481 -12.9553 -1.95343 -14.541 -1.95343 -0.0812858 GPRESSAVG: 43966000 -0.239866 -13.0829 -16.3602 -16.8778 -12.6939 -1.68891 -14.5787 -1.19796 -0.350649 TIMING: 43966000 CPU: 48962.5, 0.00933289/step Wall: 48962.5, 0.00933289/step, 15.643 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43966000 1934.5750 10320.7396 6870.2240 87.3143 -81445.9928 579.2982 0.0000 0.0000 24281.3342 -37372.5075 308.5704 -61653.8417 -37198.0661 309.7053 -335.4392 -315.3674 351289.9029 -4.2962 -4.4281 PRESSURE: 43966500 -225.064 -13.829 392.214 -13.829 -111.178 90.8539 392.214 90.8539 153.705 GPRESSURE: 43966500 -164.642 -85.6755 236.458 160.771 -173.076 -75.2217 261.205 113.152 148.968 PRESSAVG: 43966500 -36.9948 -54.7671 -44.3566 -54.7671 27.2047 47.7983 -44.3566 47.7983 9.77007 GPRESSAVG: 43966500 -37.7126 -57.1548 -45.7289 -52.9601 26.5538 47.4843 -45.6017 47.015 9.19295 TIMING: 43966500 CPU: 48967.2, 0.00923622/step Wall: 48967.2, 0.00923621/step, 15.4796 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43966500 1934.4174 10546.6882 6936.7148 80.4966 -81602.8083 534.9008 0.0000 0.0000 24345.1688 -37224.4217 309.3816 -61569.5905 -37061.8033 309.7626 -60.8456 -62.9166 348806.7005 -0.0067 -0.6553 PRESSURE: 43967000 -115.206 241.131 -68.5977 241.131 -433.333 64.8616 -68.5977 64.8616 -351.749 GPRESSURE: 43967000 -305.558 137.675 95.109 262.346 -200.708 -51.8898 -167.064 78.0938 -400.526 PRESSAVG: 43967000 13.7702 -53.6187 25.0643 -53.6187 -65.7503 -0.56785 25.0643 -0.56785 14.0483 GPRESSAVG: 43967000 11.7285 -53.6774 24.6169 -53.8227 -65.0792 -0.156766 25.9036 0.461704 14.4438 TIMING: 43967000 CPU: 48971.8, 0.00921843/step Wall: 48971.8, 0.00921843/step, 15.4486 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43967000 1932.8688 10456.2812 6894.1629 78.3063 -81274.1564 473.0145 0.0000 0.0000 24242.8990 -37196.6237 308.0819 -61439.5228 -37018.5845 309.5067 -300.0959 -302.2638 350977.2846 -12.6440 -12.9690 LDB: ============= START OF LOAD BALANCING ============== 48977 LDB: ============== END OF LOAD BALANCING =============== 48977 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48977 LDB: ============= START OF LOAD BALANCING ============== 48977.4 LDB: Largest compute 3083 load 0.044507 is 13.6% of average load 0.328244 LDB: Average compute 0.011202 is 3.4% of average load 0.328244 LDB: TIME 48977.4 LOAD: AVG 0.328244 MAX 0.358939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48977.4 LOAD: AVG 0.328244 MAX 0.358939 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48977.4 LOAD: AVG 0.328244 MAX 0.345081 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48977.4 LDB: =============== DONE WITH MIGRATION ================ 48977.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43967500 389.338 -337.368 220.226 -337.368 252.877 -401.156 220.226 -401.156 489.62 GPRESSURE: 43967500 367.069 -492.716 -20.2582 -108.935 318.725 -249.56 65.8454 -427.862 446.03 PRESSAVG: 43967500 -4.71438 -34.3731 -59.5013 -34.3731 -22.8874 55.039 -59.5013 55.039 -12.3314 GPRESSAVG: 43967500 -4.11223 -35.587 -59.5939 -36.055 -24.4192 54.5636 -59.9691 54.6736 -11.7737 TIMING: 43967500 CPU: 48976.4, 0.00928872/step Wall: 48976.4, 0.00928872/step, 15.5651 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43967500 1874.8520 10387.6096 6898.2624 78.4748 -81506.2534 762.1260 0.0000 0.0000 24473.5981 -37031.3304 311.0137 -61504.9285 -36858.9947 310.1862 377.2786 377.2743 351694.2842 -13.3110 -13.4350 PRESSURE: 43968000 55.2751 46.8782 -45.99 46.8782 197.419 -137.722 -45.99 -137.722 559.8 GPRESSURE: 43968000 -10.0362 122 80.6672 132.488 347.497 -162.507 -108.213 -64.6015 431.461 PRESSAVG: 43968000 26.496 -20.9614 -41.1912 -20.9614 21.1464 -3.67373 -41.1912 -3.67373 -5.40627 GPRESSAVG: 43968000 25.9186 -21.2045 -40.7508 -22.3053 22.3553 -3.51726 -40.4791 -2.29262 -5.14187 TIMING: 43968000 CPU: 48981, 0.00924582/step Wall: 48981, 0.00924582/step, 15.4919 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43968000 1842.4794 10333.3417 6895.7093 90.3981 -81476.7262 541.6682 0.0000 0.0000 24392.2201 -37380.9094 309.9795 -61773.1295 -37198.8083 309.4835 270.8312 256.3073 349458.4724 14.0787 14.3773 PRESSURE: 43968500 326.388 -3.46605 82.2276 -3.46605 338.137 168.081 82.2276 168.081 327.306 GPRESSURE: 43968500 229.61 85.6878 152.899 -168.025 326.214 339.961 208.648 -23.1552 421.8 PRESSAVG: 43968500 -18.5625 -49.1599 -39.3629 -49.1599 -18.3744 2.70338 -39.3629 2.70338 25.8286 GPRESSAVG: 43968500 -20.3568 -49.8255 -38.3526 -49.3721 -15.5323 1.67389 -41.2704 3.46144 25.3213 TIMING: 43968500 CPU: 48985.7, 0.00929314/step Wall: 48985.7, 0.00929314/step, 15.5699 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43968500 1913.1512 10444.0087 6901.0621 86.4336 -81741.1430 841.3605 0.0000 0.0000 24485.4813 -37069.6455 311.1647 -61555.1268 -36890.7900 308.3359 330.6103 325.8747 350731.2476 -3.7028 -3.5226 LDB: ============= START OF LOAD BALANCING ============== 48991.8 LDB: ============== END OF LOAD BALANCING =============== 48991.8 LDB: =============== DONE WITH MIGRATION ================ 48991.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48992.2 LDB: Largest compute 1338 load 0.045970 is 13.9% of average load 0.330314 LDB: Average compute 0.011228 is 3.4% of average load 0.330314 LDB: TIME 48992.2 LOAD: AVG 0.330314 MAX 0.353245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 48992.2 LOAD: AVG 0.330314 MAX 0.353245 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 48992.2 LOAD: AVG 0.330314 MAX 0.348011 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 48992.2 LDB: =============== DONE WITH MIGRATION ================ 48992.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43969000 196.816 -260.072 -40.0792 -260.072 165.067 418.692 -40.0792 418.692 -302.907 GPRESSURE: 43969000 82.0523 -65.8301 -134.618 -332.697 134.129 425.462 -239.482 289.502 -97.7996 PRESSAVG: 43969000 -6.45802 -34.1155 -11.7685 -34.1155 -30.137 105.056 -11.7685 105.056 6.83488 GPRESSAVG: 43969000 -6.77598 -34.7763 -12.8106 -33.2904 -29.2672 107.412 -11.2285 102.393 6.63239 TIMING: 43969000 CPU: 48990.3, 0.00928842/step Wall: 48990.3, 0.00928842/step, 15.5607 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43969000 1854.5993 10341.4594 6934.2119 88.6551 -81354.0515 538.4406 0.0000 0.0000 24442.1726 -37154.5126 310.6143 -61596.6852 -36959.6606 309.9520 19.6587 39.4607 351439.9869 -9.9200 -9.8036 PRESSURE: 43969500 54.957 -119.422 256.804 -119.422 -98.4722 87.3752 256.804 87.3752 -235.799 GPRESSURE: 43969500 11.8956 -94.1017 70.2269 -439.136 -128.52 118.572 327.772 252.544 -153.48 PRESSAVG: 43969500 20.0884 -2.24643 -12.1539 -2.24643 -15.033 1.0078 -12.1539 1.0078 1.44397 GPRESSAVG: 43969500 19.113 -4.0038 -10.0761 -1.19686 -15.7171 1.08996 -12.1687 0.529767 3.38574 TIMING: 43969500 CPU: 48994.9, 0.00925482/step Wall: 48994.9, 0.00925481/step, 15.5031 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43969500 1933.3514 10479.2584 6883.8592 93.9991 -81459.4941 618.7416 0.0000 0.0000 24456.4880 -36993.7962 310.7962 -61450.2842 -36826.0595 310.5522 -93.1046 -90.0349 349896.9570 2.1665 2.2606 PRESSURE: 43970000 573.74 -277.788 -360.528 -277.788 -209.231 -80.2281 -360.528 -80.2281 -243.57 GPRESSURE: 43970000 475.133 -180.982 -444.574 -279.897 -185.753 -53.2132 -268.845 -143.057 -126.618 PRESSAVG: 43970000 -9.09158 -85.8503 -31.0206 -85.8503 12.3533 53.7422 -31.0206 53.7422 12.6598 GPRESSAVG: 43970000 -11.7697 -85.3174 -31.781 -88.058 13.9424 53.8214 -32.3751 52.7877 9.99402 TIMING: 43970000 CPU: 48999.6, 0.00927057/step Wall: 48999.6, 0.00927057/step, 15.5282 hours remaining, 3901.785156 MB of memory 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 1927.1826 10560.5547 6928.7125 81.1365 -81455.1869 580.7899 0.0000 0.0000 24436.3505 -36940.4603 310.5403 -61376.8108 -36756.5433 310.2687 40.3131 54.2538 351382.1570 5.3072 4.0556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43970000 WRITING COORDINATES TO DCD FILE AT STEP 43970000 WRITING COORDINATES TO RESTART FILE AT STEP 43970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43970500 -771.518 128.108 107.277 128.108 74.671 -34.4313 107.277 -34.4313 -38.7357 GPRESSURE: 43970500 -647.929 172.29 25.7384 208.587 157.668 -69.2878 80.5241 41.2726 -181.292 PRESSAVG: 43970500 10.6483 -33.6345 -31.4163 -33.6345 -0.930083 41.3236 -31.4163 41.3236 19.4204 GPRESSAVG: 43970500 12.3028 -31.9926 -32.126 -32.109 -0.588537 40.6047 -31.3724 41.8742 18.8595 TIMING: 43970500 CPU: 49004.3, 0.00934537/step Wall: 49004.3, 0.00934537/step, 15.6522 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43970500 1980.3663 10350.5259 6951.2708 85.2040 -81286.1542 625.0868 0.0000 0.0000 24449.4160 -36844.2844 310.7064 -61293.7004 -36664.2033 311.2024 -245.1942 -223.8512 350861.1131 9.7129 10.1913 LDB: ============= START OF LOAD BALANCING ============== 49006.7 LDB: ============== END OF LOAD BALANCING =============== 49006.7 LDB: =============== DONE WITH MIGRATION ================ 49006.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49007.1 LDB: Largest compute 3084 load 0.043767 is 13.3% of average load 0.329775 LDB: Average compute 0.011236 is 3.4% of average load 0.329775 LDB: TIME 49007.1 LOAD: AVG 0.329775 MAX 0.358628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49007.1 LOAD: AVG 0.329775 MAX 0.358628 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49007.1 LOAD: AVG 0.329775 MAX 0.347604 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49007.1 LDB: =============== DONE WITH MIGRATION ================ 49007.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43971000 -396.648 190.002 -65.7411 190.002 -461.808 32.4446 -65.7411 32.4446 -84.322 GPRESSURE: 43971000 -280.476 250.915 -1.77276 148.264 -436.688 143.058 -70.9251 107.078 -216.68 PRESSAVG: 43971000 -34.5075 -43.6517 18.8929 -43.6517 42.7991 0.111099 18.8929 0.111099 15.9795 GPRESSAVG: 43971000 -35.2887 -43.7557 18.0503 -42.6748 44.9061 -1.09149 18.2985 -2.40389 15.9591 TIMING: 43971000 CPU: 49008.9, 0.00926487/step Wall: 49008.9, 0.00926487/step, 15.5161 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43971000 1919.9990 10560.5008 6963.1244 95.0064 -81206.4982 421.3670 0.0000 0.0000 24524.1572 -36722.3434 311.6562 -61246.5005 -36550.3276 311.9111 -314.2591 -311.2814 350704.7341 8.0904 8.5255 PRESSURE: 43971500 12.1591 112.379 633.026 112.379 -26.0462 -136.254 633.026 -136.254 341.664 GPRESSURE: 43971500 257 155.596 600.964 25.0377 -169.754 -192.479 526.998 -162.876 303.014 PRESSAVG: 43971500 -33.362 -13.1681 39.1234 -13.1681 0.19255 -54.6268 39.1234 -54.6268 39.7029 GPRESSAVG: 43971500 -33.3605 -12.629 38.4114 -15.6407 -2.7943 -55.6309 39.3708 -52.7425 39.9555 TIMING: 43971500 CPU: 49013.5, 0.00923463/step Wall: 49013.5, 0.00923463/step, 15.4642 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43971500 1865.2739 10398.9663 6912.3560 85.2197 -81666.8054 790.2458 0.0000 0.0000 24574.2211 -37040.5227 312.2924 -61614.7437 -36856.9924 311.0195 109.2590 130.0864 351062.2925 2.1778 1.2669 PRESSURE: 43972000 -356.424 67.6686 -38.4903 67.6686 128.871 -160.246 -38.4903 -160.246 -551.482 GPRESSURE: 43972000 -252.009 122.242 0.30275 136.583 -70.6448 -103.586 -195.231 65.8315 -441.315 PRESSAVG: 43972000 -17.1878 44.5793 34.2603 44.5793 39.0941 -4.70466 34.2603 -4.70466 28.733 GPRESSAVG: 43972000 -19.8982 47.3885 35.2631 46.9651 37.2527 -4.75113 35.7856 -4.37536 29.1748 TIMING: 43972000 CPU: 49018.1, 0.00922985/step Wall: 49018.1, 0.00922985/step, 15.4549 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43972000 1917.7821 10510.6871 6879.4231 101.6349 -81633.9575 824.5504 0.0000 0.0000 24435.8366 -36964.0433 310.5338 -61399.8799 -36791.3796 310.0271 -259.6784 -254.6562 351246.0932 16.8798 15.5097 LDB: ============= START OF LOAD BALANCING ============== 49021.5 LDB: ============== END OF LOAD BALANCING =============== 49021.5 LDB: =============== DONE WITH MIGRATION ================ 49021.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49021.9 LDB: Largest compute 1338 load 0.040703 is 12.4% of average load 0.327516 LDB: Average compute 0.011161 is 3.4% of average load 0.327516 LDB: TIME 49021.9 LOAD: AVG 0.327516 MAX 0.354362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49021.9 LOAD: AVG 0.327516 MAX 0.354362 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49021.9 LOAD: AVG 0.327516 MAX 0.34509 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49021.9 LDB: =============== DONE WITH MIGRATION ================ 49021.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43972500 153.121 -76.6286 -208.013 -76.6286 123.225 179.428 -208.013 179.428 208.062 GPRESSURE: 43972500 171.212 96.7824 -183.378 -86.8236 182.813 -82.8599 -210.632 237.379 204.662 PRESSAVG: 43972500 -60.5234 2.59096 -26.1559 2.59096 56.9234 -74.3089 -26.1559 -74.3089 -0.542869 GPRESSAVG: 43972500 -60.2926 3.45979 -24.5216 2.75833 56.9788 -74.5562 -27.3202 -74.0102 -0.277599 TIMING: 43972500 CPU: 49022.7, 0.00923901/step Wall: 49022.7, 0.00923901/step, 15.4689 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43972500 1882.7667 10328.5790 6915.9873 82.6029 -81646.2149 879.3216 0.0000 0.0000 24311.9262 -37245.0311 308.9591 -61556.9573 -37066.9560 309.1386 161.4694 186.2290 350640.2127 -1.3810 -1.1971 PRESSURE: 43973000 -429.498 -25.5693 161.944 -25.5693 325.86 -183.166 161.944 -183.166 -152.232 GPRESSURE: 43973000 -367.736 -115.104 192.74 -35.1153 286.726 -174.335 139.75 -193.255 -164.048 PRESSAVG: 43973000 9.14651 19.1896 -16.8612 19.1896 -8.38696 -39.2036 -16.8612 -39.2036 -10.9272 GPRESSAVG: 43973000 9.35688 18.2533 -17.2312 21.2357 -8.57785 -41.2728 -14.5606 -41.1023 -10.2913 TIMING: 43973000 CPU: 49027.4, 0.00929832/step Wall: 49027.4, 0.00929832/step, 15.5669 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43973000 1932.8507 10290.4294 6876.8349 100.1840 -81413.0261 579.0699 0.0000 0.0000 24447.9430 -37185.7143 310.6876 -61633.6573 -37012.2921 309.2436 -85.2899 -81.6862 349255.5593 -3.3892 -3.1708 PRESSURE: 43973500 -411.366 29.0337 26.2981 29.0337 581.338 432.006 26.2981 432.006 -606.339 GPRESSURE: 43973500 -420.871 106.516 66.5195 -20.3001 405.411 411.346 -6.01789 382.409 -347.188 PRESSAVG: 43973500 -44.8622 51.5967 4.10484 51.5967 28.9629 -17.6085 4.10484 -17.6085 -0.0782597 GPRESSAVG: 43973500 -43.8507 52.283 4.0562 50.5788 29.7447 -18.848 4.55211 -18.3611 -0.208175 TIMING: 43973500 CPU: 49032, 0.00929697/step Wall: 49032, 0.00929697/step, 15.5634 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43973500 1934.8510 10496.5877 6834.1189 95.9064 -81410.7021 590.6362 0.0000 0.0000 24298.6606 -37159.9413 308.7905 -61458.6019 -36992.6192 308.8841 -145.4555 -120.8828 351520.2403 -5.3259 -4.7714 LDB: ============= START OF LOAD BALANCING ============== 49036.4 LDB: ============== END OF LOAD BALANCING =============== 49036.4 LDB: =============== DONE WITH MIGRATION ================ 49036.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49036.7 LDB: Largest compute 3084 load 0.041033 is 12.5% of average load 0.328439 LDB: Average compute 0.011206 is 3.4% of average load 0.328439 LDB: TIME 49036.7 LOAD: AVG 0.328439 MAX 0.354438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49036.7 LOAD: AVG 0.328439 MAX 0.354438 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49036.7 LOAD: AVG 0.328439 MAX 0.346046 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49036.7 LDB: =============== DONE WITH MIGRATION ================ 49036.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43974000 129.721 213.761 119.273 213.761 169.285 -51.1453 119.273 -51.1453 40.3348 GPRESSURE: 43974000 305.646 293.292 24.0513 236.916 8.01117 61.005 260.003 -215.919 42.8309 PRESSAVG: 43974000 -44.0248 49.009 -22.1238 49.009 59.6176 -19.3636 -22.1238 -19.3636 41.3575 GPRESSAVG: 43974000 -43.6008 49.5482 -22.2363 47.1672 57.8507 -18.8741 -23.7342 -20.7434 40.4566 TIMING: 43974000 CPU: 49036.7, 0.00926946/step Wall: 49036.7, 0.00926946/step, 15.516 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43974000 1901.9926 10430.5725 6849.5275 75.5851 -81593.5235 732.8453 0.0000 0.0000 24341.9962 -37261.0041 309.3413 -61603.0004 -37101.2219 308.8812 113.1135 118.8293 350286.2148 18.9834 18.2355 PRESSURE: 43974500 89.8407 -408.589 -490.973 -408.589 96.3365 -102.52 -490.973 -102.52 265.818 GPRESSURE: 43974500 62.616 -405.675 -685.683 -452.936 86.1032 -206.617 -407.122 3.75557 352.237 PRESSAVG: 43974500 -50.2738 2.2965 -47.5121 2.2965 36.2487 -21.4776 -47.5121 -21.4776 23.9655 GPRESSAVG: 43974500 -49.2011 3.62775 -49.3063 4.02666 35.8254 -22.8883 -49.1799 -20.5546 24.4069 TIMING: 43974500 CPU: 49041.3, 0.00924224/step Wall: 49041.3, 0.00924224/step, 15.4692 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43974500 1982.3282 10339.6205 6863.2459 91.3287 -81488.2411 703.3419 0.0000 0.0000 24466.6626 -37041.7133 310.9255 -61508.3759 -36862.4562 309.4116 150.6652 166.9855 350031.2764 3.3134 3.6770 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 32.7875 -98.119 50.7811 -98.119 -99.6741 417.122 50.7811 417.122 308.865 GPRESSURE: 43975000 189.116 -67.2222 -101.393 6.02331 -14.6628 377.516 207.831 274.549 154.197 PRESSAVG: 43975000 -38.0551 32.3589 -5.27648 32.3589 40.4693 35.6316 -5.27648 35.6316 -14.0082 GPRESSAVG: 43975000 -38.1123 31.9743 -3.93778 31.7572 41.514 37.0671 -3.87664 34.4788 -12.6586 TIMING: 43975000 CPU: 49045.9, 0.00927656/step Wall: 49045.9, 0.00927656/step, 15.5254 hours remaining, 3901.785156 MB of memory 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 1915.3520 10502.0245 6832.2477 79.6628 -81827.6542 795.0957 0.0000 0.0000 24438.4982 -37264.7734 310.5676 -61703.2717 -37086.8627 309.2737 80.6594 109.5503 350355.3532 -3.8646 -3.0856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43975000 LDB: ============= START OF LOAD BALANCING ============== 49051.2 LDB: ============== END OF LOAD BALANCING =============== 49051.2 LDB: =============== DONE WITH MIGRATION ================ 49051.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49051.6 LDB: Largest compute 3083 load 0.042061 is 12.8% of average load 0.329186 LDB: Average compute 0.011187 is 3.4% of average load 0.329186 LDB: TIME 49051.6 LOAD: AVG 0.329186 MAX 0.355664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49051.6 LOAD: AVG 0.329186 MAX 0.355664 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49051.6 LOAD: AVG 0.329186 MAX 0.346538 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49051.6 LDB: =============== DONE WITH MIGRATION ================ 49051.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43975500 83.0232 274.089 -66.5629 274.089 -325.55 81.1871 -66.5629 81.1871 472.473 GPRESSURE: 43975500 112.594 164.914 47.357 275.183 -162.671 6.45121 -128.766 3.49022 361.918 PRESSAVG: 43975500 -25.4946 22.5417 -83.0929 22.5417 -3.62193 11.6245 -83.0929 11.6245 -28.3378 GPRESSAVG: 43975500 -25.5843 24.057 -82.3779 21.2155 -2.72845 10.4585 -84.348 12.6754 -27.5424 TIMING: 43975500 CPU: 49050.6, 0.00941702/step Wall: 49050.6, 0.00941702/step, 15.7591 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43975500 1946.8586 10418.7993 6954.7915 96.6075 -81398.0463 697.1864 0.0000 0.0000 24359.1888 -36924.6142 309.5597 -61283.8030 -36749.1671 310.0117 76.6489 103.9470 351298.6375 -19.1515 -18.6184 PRESSURE: 43976000 11.1362 -136.626 -69.0911 -136.626 -31.5172 -49.1324 -69.0911 -49.1324 320.691 GPRESSURE: 43976000 -134.073 -79.8725 4.27999 -27.9047 221.095 130.015 -23.9122 -18.2239 299.018 PRESSAVG: 43976000 41.1472 -63.5791 -32.1531 -63.5791 -16.3253 17.0267 -32.1531 17.0267 23.8479 GPRESSAVG: 43976000 39.6641 -63.374 -31.7594 -63.2006 -17.3167 18.0436 -32.8581 17.1157 23.6018 TIMING: 43976000 CPU: 49055.3, 0.00929664/step Wall: 49055.3, 0.00929664/step, 15.5564 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43976000 1886.0283 10318.7968 6879.4219 101.4985 -81586.5449 724.0466 0.0000 0.0000 24524.0360 -37152.7168 311.6546 -61676.7528 -36975.1448 310.2134 100.1033 128.6802 350298.0195 16.2233 15.3164 PRESSURE: 43976500 167.967 -10.696 211.578 -10.696 303.128 231.045 211.578 231.045 -554.237 GPRESSURE: 43976500 204.387 -19.1722 163.63 53.7508 345.125 282.995 80.9911 4.46965 -554.293 PRESSAVG: 43976500 -15.5707 -5.62191 -44.4233 -5.62191 -38.457 1.77029 -44.4233 1.77029 3.39297 GPRESSAVG: 43976500 -15.6945 -5.79316 -43.776 -6.78201 -39.0859 -0.127845 -43.5392 3.76365 3.10043 TIMING: 43976500 CPU: 49059.9, 0.00930615/step Wall: 49059.9, 0.00930615/step, 15.571 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43976500 1892.8726 10355.7336 6872.5159 78.7235 -81484.8169 771.0893 0.0000 0.0000 24274.2361 -37239.6460 308.4802 -61513.8820 -37061.8992 309.0699 -27.7139 -1.5936 351057.5726 -16.8782 -17.2267 LDB: ============= START OF LOAD BALANCING ============== 49066.1 LDB: ============== END OF LOAD BALANCING =============== 49066.1 LDB: =============== DONE WITH MIGRATION ================ 49066.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49066.5 LDB: Largest compute 3083 load 0.040507 is 12.3% of average load 0.328731 LDB: Average compute 0.011219 is 3.4% of average load 0.328731 LDB: TIME 49066.5 LOAD: AVG 0.328731 MAX 0.355157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49066.5 LOAD: AVG 0.328731 MAX 0.355157 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49066.5 LOAD: AVG 0.328731 MAX 0.346227 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49066.5 LDB: =============== DONE WITH MIGRATION ================ 49066.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43977000 -68.5245 312.375 -50.6152 312.375 98.4383 -30.2219 -50.6152 -30.2219 33.7031 GPRESSURE: 43977000 -143.318 117.686 -177.11 415.968 159.744 56.6934 -46.262 2.02275 121.872 PRESSAVG: 43977000 7.84747 3.01776 -83.7755 3.01776 -16.7231 -3.10925 -83.7755 -3.10925 21.2351 GPRESSAVG: 43977000 7.41409 2.98089 -85.2112 3.01087 -16.9577 -2.5057 -83.9357 -3.62428 21.9428 TIMING: 43977000 CPU: 49064.6, 0.00932325/step Wall: 49064.6, 0.00932325/step, 15.5983 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43977000 1888.4892 10503.2629 6863.7238 95.4477 -81459.4839 591.8532 0.0000 0.0000 24353.7633 -37162.9438 309.4908 -61516.7071 -36988.5197 309.7739 21.2056 46.0992 350482.6241 4.1198 4.1331 PRESSURE: 43977500 -259.549 -196.483 -80.6485 -196.483 -157.636 -99.7471 -80.6485 -99.7471 -372.039 GPRESSURE: 43977500 -256.441 -56.5194 -136.942 -79.8185 -233.879 -240.915 21.4167 20.6191 -236.027 PRESSAVG: 43977500 -36.7045 -54.723 -0.446308 -54.723 35.4885 40.0103 -0.446308 40.0103 5.8149 GPRESSAVG: 43977500 -37.1319 -52.1525 -1.11287 -56.3317 36.3294 39.7904 0.766556 39.7158 6.74721 TIMING: 43977500 CPU: 49069.3, 0.00931481/step Wall: 49069.3, 0.00931481/step, 15.5829 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43977500 1914.5362 10427.2609 6890.1363 84.0855 -81423.1049 536.9339 0.0000 0.0000 24251.5188 -37318.6334 308.1915 -61570.1522 -37140.1068 309.2653 -263.0745 -242.1156 352705.5247 1.5330 1.9816 PRESSURE: 43978000 -582.734 199.728 9.86434 199.728 208.235 -69.9046 9.86434 -69.9046 277.723 GPRESSURE: 43978000 -423.405 180.839 34.1521 55.2477 59.639 -15.324 20.1021 -160.1 296.369 PRESSAVG: 43978000 -43.8833 -14.8961 30.1324 -14.8961 16.0685 -14.3453 30.1324 -14.3453 -25.3646 GPRESSAVG: 43978000 -43.742 -15.7051 30.6812 -16.277 15.4251 -14.6434 26.8889 -13.8375 -24.5963 TIMING: 43978000 CPU: 49073.9, 0.00927821/step Wall: 49073.9, 0.00927821/step, 15.5204 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43978000 1933.3354 10422.8865 6853.7044 95.4182 -81519.6370 746.2942 0.0000 0.0000 24205.6932 -37262.3051 307.6091 -61467.9983 -37090.8775 308.5813 -32.2589 -22.4658 352296.7954 -17.7265 -17.6377 PRESSURE: 43978500 -180.156 -57.2976 195.41 -57.2976 -154.025 127.399 195.41 127.399 347.88 GPRESSURE: 43978500 -197.763 31.2835 110.503 -102.607 48.0486 182.212 166.493 -68.8718 230.162 PRESSAVG: 43978500 -23.2176 -65.9483 23.392 -65.9483 -3.88883 11.4825 23.392 11.4825 -29.9871 GPRESSAVG: 43978500 -24.6001 -62.8226 23.2494 -66.0905 -2.99613 13.2855 22.1226 9.13896 -30.5235 TIMING: 43978500 CPU: 49078.5, 0.00924073/step Wall: 49078.5, 0.00924073/step, 15.4564 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43978500 1883.3571 10344.9821 6854.4945 107.0293 -81648.1886 762.4589 0.0000 0.0000 24259.0697 -37436.7971 308.2874 -61695.8668 -37260.2592 308.3889 4.5667 26.8161 350964.1166 -19.0312 -19.3732 LDB: ============= START OF LOAD BALANCING ============== 49081 LDB: ============== END OF LOAD BALANCING =============== 49081 LDB: =============== DONE WITH MIGRATION ================ 49081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49081.4 LDB: Largest compute 3084 load 0.040313 is 12.3% of average load 0.328929 LDB: Average compute 0.011197 is 3.4% of average load 0.328929 LDB: TIME 49081.4 LOAD: AVG 0.328929 MAX 0.352091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49081.4 LOAD: AVG 0.328929 MAX 0.352091 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49081.4 LOAD: AVG 0.328929 MAX 0.346627 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49081.4 LDB: =============== DONE WITH MIGRATION ================ 49081.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43979000 72.6222 44.1266 94.6649 44.1266 -85.6785 53.0103 94.6649 53.0103 305.41 GPRESSURE: 43979000 -1.83416 43.5479 173.378 38.9724 -86.4808 22.4187 56.0612 98.6465 332.353 PRESSAVG: 43979000 30.5004 -35.8834 -30.8795 -35.8834 7.11725 -14.7739 -30.8795 -14.7739 16.5892 GPRESSAVG: 43979000 31.2393 -38.4462 -32.367 -34.8729 6.77396 -15.8228 -31.0749 -14.1232 17.0268 TIMING: 43979000 CPU: 49083.2, 0.00929089/step Wall: 49083.2, 0.00929089/step, 15.539 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43979000 1857.6587 10546.8608 6866.3985 80.9662 -81533.1589 639.2861 0.0000 0.0000 24247.1815 -37294.8071 308.1363 -61541.9886 -37113.8544 308.4360 97.4511 81.3459 351451.3696 18.0689 18.3467 PRESSURE: 43979500 -121.834 -125.244 -54.0379 -125.244 782.069 127.214 -54.0379 127.214 314.878 GPRESSURE: 43979500 -41.8451 -12.4654 15.9544 -113.271 826.075 168.083 -140.484 240.051 196.205 PRESSAVG: 43979500 4.71893 24.9585 13.4118 24.9585 -11.5471 30.0084 13.4118 30.0084 7.41425 GPRESSAVG: 43979500 5.78173 26.7309 12.2444 25.8435 -11.6239 29.0007 16.1441 30.8456 7.90849 TIMING: 43979500 CPU: 49087.8, 0.00929303/step Wall: 49087.8, 0.00929303/step, 15.5413 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43979500 1907.0023 10344.7687 6885.8636 86.6876 -82058.5801 919.1579 0.0000 0.0000 24379.7769 -37535.3230 309.8214 -61915.1000 -37345.5473 308.5736 325.0374 326.8118 349550.9736 0.1954 0.6888 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 -453.822 199.093 -107.744 199.093 -84.6905 41.1821 -107.744 41.1821 -563.109 GPRESSURE: 43980000 -502.498 299.779 -66.0888 126.431 -58.0166 81.9227 -139.607 207.894 -465.055 PRESSAVG: 43980000 -8.52148 11.2466 -21.0651 11.2466 17.3607 -32.7419 -21.0651 -32.7419 -30.439 GPRESSAVG: 43980000 -8.18642 10.4725 -20.7055 11.2833 17.7513 -30.1549 -19.6247 -32.3247 -28.4657 TIMING: 43980000 CPU: 49092.5, 0.00932185/step Wall: 49092.5, 0.00932185/step, 15.5882 hours remaining, 3901.785156 MB of memory 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 1983.4309 10529.6086 6823.9393 92.6106 -81676.2222 637.0715 0.0000 0.0000 24329.7186 -37279.8427 309.1852 -61609.5613 -37107.0679 308.6166 -367.2072 -341.8565 350684.8386 -7.1999 -6.3003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43980000 LDB: ============= START OF LOAD BALANCING ============== 49095.9 LDB: ============== END OF LOAD BALANCING =============== 49095.9 LDB: =============== DONE WITH MIGRATION ================ 49095.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49096.3 LDB: Largest compute 3083 load 0.041295 is 12.5% of average load 0.329644 LDB: Average compute 0.011196 is 3.4% of average load 0.329644 LDB: TIME 49096.3 LOAD: AVG 0.329644 MAX 0.352446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49096.3 LOAD: AVG 0.329644 MAX 0.352446 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49096.3 LOAD: AVG 0.329644 MAX 0.346931 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49096.3 LDB: =============== DONE WITH MIGRATION ================ 49096.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43980500 -441.142 -52.7252 130.291 -52.7252 224.167 182.997 130.291 182.997 -70.8244 GPRESSURE: 43980500 -388.501 -14.2901 57.4177 28.1903 168.099 129.015 112.865 62.2075 -52.7413 PRESSAVG: 43980500 -27.2241 -9.8221 9.25847 -9.8221 14.4947 14.1825 9.25847 14.1825 24.6589 GPRESSAVG: 43980500 -29.0071 -8.73324 7.65554 -11.2702 14.9327 13.1707 10.6721 11.0512 23.2616 TIMING: 43980500 CPU: 49097.2, 0.00937809/step Wall: 49097.2, 0.00937809/step, 15.6809 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43980500 1931.2189 10404.1198 6890.1577 102.6455 -81652.5109 632.0944 0.0000 0.0000 24587.2298 -37105.0449 312.4577 -61692.2746 -36928.4455 309.6555 -95.9331 -91.0477 350607.4052 3.9765 3.0624 PRESSURE: 43981000 455.759 -28.2418 41.9342 -28.2418 159.647 -2.68559 41.9342 -2.68559 27.4196 GPRESSURE: 43981000 513.413 -170.258 -27.6215 -106.538 230.852 -77.0428 -236.604 -119.131 -5.43979 PRESSAVG: 43981000 -34.8566 3.77913 22.858 3.77913 23.9593 19.5509 22.858 19.5509 -1.32601 GPRESSAVG: 43981000 -35.7103 4.75733 21.9402 3.05216 23.9214 18.3418 24.4052 21.4447 -0.495388 TIMING: 43981000 CPU: 49101.8, 0.00923742/step Wall: 49101.8, 0.00923741/step, 15.4444 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43981000 1954.5364 10402.0925 6816.6964 84.6076 -81421.6183 818.5387 0.0000 0.0000 24519.9124 -36825.2343 311.6022 -61345.1467 -36643.6898 310.0275 214.2752 246.2750 351347.9674 -4.0744 -4.0948 PRESSURE: 43981500 -25.7043 -20.3665 174.294 -20.3665 -370.555 110.268 174.294 110.268 -124.808 GPRESSURE: 43981500 -154.421 -144.676 225.633 -154.765 -342.985 58.769 74.9794 51.4795 21.3425 PRESSAVG: 43981500 33.0639 3.43378 41.9148 3.43378 13.9474 -14.1033 41.9148 -14.1033 14.155 GPRESSAVG: 43981500 33.3269 1.63813 43.1096 2.75145 14.0329 -12.6555 41.2944 -14.3461 14.3684 TIMING: 43981500 CPU: 49106.4, 0.00921266/step Wall: 49106.4, 0.00921266/step, 15.4018 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43981500 1923.4471 10542.9456 6881.4384 78.8450 -81213.4870 590.4256 0.0000 0.0000 24454.5466 -36741.8387 310.7716 -61196.3853 -36553.6112 311.4343 -173.6891 -158.6877 352377.1702 20.3888 20.5761 LDB: ============= START OF LOAD BALANCING ============== 49110.7 LDB: ============== END OF LOAD BALANCING =============== 49110.7 LDB: =============== DONE WITH MIGRATION ================ 49110.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49111.1 LDB: Largest compute 666 load 0.044929 is 13.7% of average load 0.328171 LDB: Average compute 0.011167 is 3.4% of average load 0.328171 LDB: TIME 49111.1 LOAD: AVG 0.328171 MAX 0.359891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49111.1 LOAD: AVG 0.328171 MAX 0.359891 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49111.1 LOAD: AVG 0.328171 MAX 0.345493 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49111.1 LDB: =============== DONE WITH MIGRATION ================ 49111.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43982000 356.949 -187.37 -185.144 -187.37 289.819 279.126 -185.144 279.126 631.389 GPRESSURE: 43982000 512.971 -157.486 -156.441 -306.369 234.285 151.889 80.9865 370.673 651.379 PRESSAVG: 43982000 -80.5372 -4.76816 -2.54682 -4.76816 51.947 -34.2755 -2.54682 -34.2755 25.2458 GPRESSAVG: 43982000 -80.7095 -3.8759 -1.04094 -2.47761 50.2557 -35.0603 -3.17331 -34.7681 25.2673 TIMING: 43982000 CPU: 49111, 0.00931528/step Wall: 49111, 0.00931528/step, 15.572 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43982000 1918.2960 10379.4426 6883.9639 103.0190 -81217.3084 668.1354 0.0000 0.0000 24544.5471 -36719.9044 311.9153 -61264.4515 -36541.5551 310.9005 426.0525 466.2119 350369.4601 -1.1148 -1.7288 PRESSURE: 43982500 242.173 274.665 -395.093 274.665 45.8223 -144.8 -395.093 -144.8 -469.322 GPRESSURE: 43982500 265.941 359.816 -416.722 69.883 21.4128 -44.9867 -234.336 -89.2396 -424.221 PRESSAVG: 43982500 -43.6805 47.461 -2.02924 47.461 34.6768 -37.9749 -2.02924 -37.9749 -17.148 GPRESSAVG: 43982500 -44.623 48.8387 -2.71104 47.7433 33.8558 -35.9336 -1.43376 -37.3262 -16.562 TIMING: 43982500 CPU: 49115.7, 0.00930243/step Wall: 49115.7, 0.00930243/step, 15.5493 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43982500 1917.7689 10571.5598 6911.6662 77.2584 -81309.0968 654.4863 0.0000 0.0000 24344.7604 -36831.5968 309.3764 -61176.3572 -36653.7872 310.9314 -60.4421 -45.6226 350895.5159 -8.7172 -9.1098 PRESSURE: 43983000 -1.44253 237.431 91.6131 237.431 348.839 540.699 91.6131 540.699 114.921 GPRESSURE: 43983000 53.7532 62.5581 118.103 180.881 409.79 735.337 46.183 424.854 75.605 PRESSAVG: 43983000 -27.5828 -30.4925 -22.1025 -30.4925 51.1811 -71.8701 -22.1025 -71.8701 11.0549 GPRESSAVG: 43983000 -28.6906 -30.1139 -23.9459 -28.4303 52.5954 -69.9373 -22.646 -74.2498 11.0004 TIMING: 43983000 CPU: 49120.4, 0.0093092/step Wall: 49120.4, 0.0093092/step, 15.5593 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43983000 1933.5372 10359.7349 6848.3814 92.1428 -81386.8506 513.9786 0.0000 0.0000 24617.0596 -37022.0160 312.8368 -61639.0756 -36837.8550 311.1016 154.1057 179.7161 349528.8212 11.5511 11.6351 LDB: ============= START OF LOAD BALANCING ============== 49125.6 LDB: ============== END OF LOAD BALANCING =============== 49125.6 LDB: =============== DONE WITH MIGRATION ================ 49125.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49126 LDB: Largest compute 1272 load 0.041619 is 12.6% of average load 0.329666 LDB: Average compute 0.011233 is 3.4% of average load 0.329666 LDB: TIME 49126 LOAD: AVG 0.329666 MAX 0.375149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49126 LOAD: AVG 0.329666 MAX 0.375149 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49126 LOAD: AVG 0.329666 MAX 0.347422 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49126 LDB: =============== DONE WITH MIGRATION ================ 49126 Info: useSync: 1 useProxySync: 0 PRESSURE: 43983500 -343.32 25.5143 -24.517 25.5143 -285.144 109.224 -24.517 109.224 -496.032 GPRESSURE: 43983500 -372.878 -121.152 1.59079 -85.2111 -186.455 200.744 -3.3153 120.71 -522.541 PRESSAVG: 43983500 -9.09285 17.8454 -29.8882 17.8454 49.6972 -8.06405 -29.8882 -8.06405 -18.1484 GPRESSAVG: 43983500 -7.95757 17.7646 -28.5023 17.5685 48.148 -7.57255 -29.8347 -9.49274 -17.4533 TIMING: 43983500 CPU: 49125, 0.00934315/step Wall: 49125, 0.00934315/step, 15.6147 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43983500 1900.2503 10486.8485 6912.4285 80.8740 -81295.3199 559.6684 0.0000 0.0000 24272.3498 -37082.9004 308.4562 -61355.2502 -36908.8248 310.0239 -374.8320 -360.6248 348898.0215 7.4853 7.5790 PRESSURE: 43984000 -34.6258 -598.786 -172.995 -598.786 -95.5961 -178.907 -172.995 -178.907 47.5059 GPRESSURE: 43984000 95.4612 -464.447 1.4626 -558.759 -206.835 -160.866 -228.797 3.32342 28.1541 PRESSAVG: 43984000 45.0157 -3.71981 44.1045 -3.71981 -19.5446 1.2224 44.1045 1.2224 13.9752 GPRESSAVG: 43984000 46.0246 -1.65132 43.9705 -6.49484 -19.4209 2.5912 44.9989 0.729049 14.5776 TIMING: 43984000 CPU: 49129.7, 0.00931261/step Wall: 49129.7, 0.00931261/step, 15.5624 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43984000 1940.1668 10490.3696 6885.5724 87.8413 -81538.0032 639.5855 0.0000 0.0000 24440.0678 -37054.3998 310.5876 -61494.4675 -36873.8292 309.8866 -27.5720 -27.7399 350080.5706 13.1488 13.7271 PRESSURE: 43984500 -54.9141 105.07 26.4934 105.07 188.056 481.973 26.4934 481.973 -165.572 GPRESSURE: 43984500 -76.6006 12.1407 47.4629 115.391 363.234 167.115 11.2312 516.997 -203.234 PRESSAVG: 43984500 -5.52484 -37.7878 -37.3513 -37.7878 24.6967 17.4354 -37.3513 17.4354 2.53241 GPRESSAVG: 43984500 -5.86187 -38.77 -37.2764 -39.4037 25.0378 15.1198 -37.4479 18.0057 4.40753 TIMING: 43984500 CPU: 49134.3, 0.00921158/step Wall: 49134.3, 0.00921158/step, 15.3923 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43984500 1935.4919 10401.9963 6891.1901 91.3803 -81624.7391 708.3349 0.0000 0.0000 24271.8167 -37324.5288 308.4494 -61596.3455 -37139.6490 310.0699 -10.8098 27.7998 350902.3768 7.2347 7.8612 LDB: ============= START OF LOAD BALANCING ============== 49140.4 LDB: ============== END OF LOAD BALANCING =============== 49140.4 LDB: =============== DONE WITH MIGRATION ================ 49140.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49140.8 LDB: Largest compute 898 load 0.045375 is 13.8% of average load 0.328815 LDB: Average compute 0.011237 is 3.4% of average load 0.328815 LDB: TIME 49140.8 LOAD: AVG 0.328815 MAX 0.353192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49140.8 LOAD: AVG 0.328815 MAX 0.353192 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49140.8 LOAD: AVG 0.328815 MAX 0.346227 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49140.8 LDB: =============== DONE WITH MIGRATION ================ 49140.8 Info: useSync: 1 useProxySync: 0 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 580.25 -197.123 -153.298 -197.123 441.103 18.7889 -153.298 18.7889 899.379 GPRESSURE: 43985000 590.7 -116.008 -122.185 -230.8 452.505 -71.3696 -46.3528 -9.61105 899.322 PRESSAVG: 43985000 37.8392 4.98977 27.5586 4.98977 -54.6795 26.8614 27.5586 26.8614 3.51491 GPRESSAVG: 43985000 37.7777 4.40095 27.4021 4.22327 -55.3925 24.6225 27.0426 26.5849 2.31967 TIMING: 43985000 CPU: 49138.9, 0.00928202/step Wall: 49138.9, 0.00928202/step, 15.5087 hours remaining, 3901.785156 MB of memory 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 1905.2468 10484.0861 6959.5658 87.0124 -81968.5917 960.5408 0.0000 0.0000 24344.0655 -37228.0743 309.3676 -61572.1398 -37046.2724 308.6141 640.2440 647.5089 349014.4542 -4.4418 -5.0984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43985000 PRESSURE: 43985500 -186.289 -525.362 -271.931 -525.362 -603.624 87.3582 -271.931 87.3582 343.797 GPRESSURE: 43985500 4.49518 -319.202 -78.4257 -348.843 -618.104 -54.9111 -81.3852 -4.24261 197.47 PRESSAVG: 43985500 65.542 -19.3449 31.3759 -19.3449 -111.722 -12.8055 31.3759 -12.8055 -15.4984 GPRESSAVG: 43985500 63.2654 -19.9124 32.2143 -17.7846 -111.89 -13.6299 33.597 -13.5209 -15.6584 TIMING: 43985500 CPU: 49143.6, 0.00925578/step Wall: 49143.6, 0.00925578/step, 15.4636 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43985500 1956.1220 10440.8450 6924.3443 85.0265 -81374.9782 575.6002 0.0000 0.0000 24353.8063 -37039.2340 309.4913 -61393.0402 -36860.0943 309.6812 -148.7051 -138.7130 351137.1501 -20.5596 -21.4278 PRESSURE: 43986000 -83.4835 -165.149 -99.7698 -165.149 -590.29 -111.548 -99.7698 -111.548 397.942 GPRESSURE: 43986000 -36.9191 -99.0362 -165.967 -226.952 -411.289 -282.718 -64.4277 -220.24 248.666 PRESSAVG: 43986000 12.4125 6.9176 44.5012 6.9176 -36.5919 -39.1207 44.5012 -39.1207 22.1014 GPRESSAVG: 43986000 12.0693 6.3837 43.0511 4.76618 -37.4155 -38.5 42.7651 -38.0522 22.4316 TIMING: 43986000 CPU: 49148.2, 0.00929061/step Wall: 49148.2, 0.00929061/step, 15.5205 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43986000 1917.4617 10474.7831 6891.0329 85.1133 -81438.9896 706.6388 0.0000 0.0000 24369.9249 -36994.0349 309.6962 -61363.9598 -36810.2389 310.3146 -91.9437 -66.5139 350140.8537 -0.6927 -0.9715 PRESSURE: 43986500 264.458 -113.5 176.659 -113.5 93.7224 -192.021 176.659 -192.021 -194.429 GPRESSURE: 43986500 187.275 -147.648 220.332 93.1768 64.1424 -222.801 426.378 -126.512 1.36376 PRESSAVG: 43986500 -22.7347 11.8974 -6.84801 11.8974 26.4213 -33.5305 -6.84801 -33.5305 8.79691 GPRESSAVG: 43986500 -22.2899 10.8113 -6.65407 12.4003 27.6259 -31.8259 -6.78915 -33.6596 8.45072 TIMING: 43986500 CPU: 49152.9, 0.00933218/step Wall: 49152.9, 0.00933218/step, 15.5886 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43986500 1915.2904 10398.7935 6917.8148 84.1669 -81085.3350 404.1790 0.0000 0.0000 24448.9326 -36916.1578 310.7002 -61365.0904 -36732.1184 310.0844 54.5837 84.2603 349809.2547 4.1612 4.5956 LDB: ============= START OF LOAD BALANCING ============== 49155.3 LDB: ============== END OF LOAD BALANCING =============== 49155.3 LDB: =============== DONE WITH MIGRATION ================ 49155.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49155.7 LDB: Largest compute 454 load 0.044919 is 13.6% of average load 0.330499 LDB: Average compute 0.011263 is 3.4% of average load 0.330499 LDB: TIME 49155.7 LOAD: AVG 0.330499 MAX 0.352878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49155.7 LOAD: AVG 0.330499 MAX 0.352878 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49155.7 LOAD: AVG 0.330499 MAX 0.348336 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49155.7 LDB: =============== DONE WITH MIGRATION ================ 49155.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43987000 268.041 -48.8287 195.499 -48.8287 140.735 77.1164 195.499 77.1164 -609.47 GPRESSURE: 43987000 351.309 46.3398 224.221 57.5415 79.1729 74.9553 -17.2427 51.5084 -515.508 PRESSAVG: 43987000 14.1162 -34.9995 -55.4744 -34.9995 37.2538 -6.1283 -55.4744 -6.1283 -10.8977 GPRESSAVG: 43987000 13.3086 -34.7642 -56.136 -34.2366 35.2848 -7.29309 -57.3218 -5.15802 -10.9762 TIMING: 43987000 CPU: 49157.5, 0.00930367/step Wall: 49157.5, 0.00930367/step, 15.5397 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43987000 1886.6236 10366.5194 6852.3219 101.3807 -81324.8423 662.6454 0.0000 0.0000 24542.9287 -36912.4226 311.8947 -61455.3513 -36731.0021 311.1395 -66.8978 -28.3422 349639.8785 13.4908 12.5391 PRESSURE: 43987500 -585.115 -84.7087 281.197 -84.7087 161.88 -15.1945 281.197 -15.1945 238.625 GPRESSURE: 43987500 -446.502 85.7182 201.254 -156.032 -14.0859 -10.4319 82.6005 -50.2792 229.851 PRESSAVG: 43987500 -31.0073 29.3856 36.1581 29.3856 62.0285 4.87545 36.1581 4.87545 21.5045 GPRESSAVG: 43987500 -29.9453 29.5316 37.568 29.2284 60.4304 4.66507 34.1182 4.09419 21.1501 TIMING: 43987500 CPU: 49162.2, 0.00928691/step Wall: 49162.2, 0.00928691/step, 15.5104 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43987500 1959.4449 10417.3651 6946.0432 100.8329 -81579.3092 654.6521 0.0000 0.0000 24350.8405 -37150.1306 309.4537 -61500.9711 -36971.4575 310.5325 -61.5368 -76.9123 349403.4160 17.5086 17.2117 PRESSURE: 43988000 -117.504 -65.5873 -158.98 -65.5873 -618.123 -153.96 -158.98 -153.96 -204.931 GPRESSURE: 43988000 -149.019 -97.0326 -240.789 147.287 -569.93 96.9121 -3.75609 -215.039 -197.594 PRESSAVG: 43988000 -23.9223 -39.137 8.78521 -39.137 72.2749 5.82895 8.78521 5.82895 -3.15115 GPRESSAVG: 43988000 -25.9757 -39.0907 8.24312 -39.0873 73.8287 7.33314 12.5222 7.35805 -2.78766 TIMING: 43988000 CPU: 49166.8, 0.00927643/step Wall: 49166.8, 0.00927643/step, 15.4916 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43988000 1958.1772 10481.6595 6951.0227 90.2246 -81580.1510 614.4347 0.0000 0.0000 24490.3136 -36994.3185 311.2261 -61484.6322 -36821.3389 310.6637 -313.5195 -305.5140 349585.8836 15.0672 15.0218 LDB: ============= START OF LOAD BALANCING ============== 49170.2 LDB: ============== END OF LOAD BALANCING =============== 49170.2 LDB: =============== DONE WITH MIGRATION ================ 49170.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49170.6 LDB: Largest compute 3083 load 0.043076 is 13.0% of average load 0.330358 LDB: Average compute 0.011270 is 3.4% of average load 0.330358 LDB: TIME 49170.6 LOAD: AVG 0.330358 MAX 0.361011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49170.6 LOAD: AVG 0.330358 MAX 0.361011 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49170.6 LOAD: AVG 0.330358 MAX 0.347909 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49170.6 LDB: =============== DONE WITH MIGRATION ================ 49170.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43988500 -122.859 -73.6683 -46.125 -73.6683 -848.311 90.7074 -46.125 90.7074 -269.512 GPRESSURE: 43988500 -145.652 -31.7358 -49.9676 13.4142 -824.536 -29.7219 27.7174 199.201 -281.204 PRESSAVG: 43988500 3.43584 -28.3081 -31.0375 -28.3081 28.2616 -6.1403 -31.0375 -6.1403 12.5952 GPRESSAVG: 43988500 4.84484 -29.1514 -32.0633 -29.0543 26.9788 -9.74566 -31.4009 -7.39997 12.607 TIMING: 43988500 CPU: 49171.4, 0.00930205/step Wall: 49171.4, 0.00930205/step, 15.5331 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43988500 1940.6564 10541.5679 6843.6456 87.6556 -81356.1658 419.2774 0.0000 0.0000 24417.8293 -37105.5335 310.3050 -61523.3629 -36936.7861 310.1347 -413.5608 -417.1305 349658.5149 14.7642 14.8102 PRESSURE: 43989000 -298.697 277.915 262.266 277.915 -480.303 -185.076 262.266 -185.076 310.167 GPRESSURE: 43989000 -336.63 275.979 188.106 266.804 -528.202 -166.532 284.53 -113.348 404.362 PRESSAVG: 43989000 -27.638 -16.2332 31.7688 -16.2332 -64.4782 16.2911 31.7688 16.2911 -6.47774 GPRESSAVG: 43989000 -28.1746 -17.5465 31.27 -18.5359 -63.6413 15.4874 30.654 17.8858 -6.64408 TIMING: 43989000 CPU: 49176.1, 0.00924767/step Wall: 49176.1, 0.00924766/step, 15.441 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43989000 1913.4856 10379.2503 6884.4417 105.3543 -81406.6197 469.8511 0.0000 0.0000 24238.2008 -37416.0360 308.0222 -61654.2368 -37235.4240 309.3514 -156.2777 -153.4898 350370.5574 -32.8646 -32.8200 PRESSURE: 43989500 270.952 -51.8435 89.0764 -51.8435 106.64 -12.0609 89.0764 -12.0609 -55.8922 GPRESSURE: 43989500 217.454 -192.518 -69.5597 -129.087 117.44 -26.0647 197.208 3.97336 51.2534 PRESSAVG: 43989500 -14.9513 -31.5642 6.18827 -31.5642 16.5508 8.01642 6.18827 8.01642 17.9721 GPRESSAVG: 43989500 -13.685 -32.7286 5.79174 -31.3136 16.6944 7.99802 4.96554 6.97428 17.908 TIMING: 43989500 CPU: 49180.7, 0.00920513/step Wall: 49180.7, 0.00920513/step, 15.3687 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43989500 1926.8293 10515.6211 6969.6434 94.2181 -81356.9773 588.3706 0.0000 0.0000 24453.0621 -36809.2326 310.7527 -61262.2948 -36641.8402 309.3839 107.2334 128.7159 349625.5015 6.5239 6.9725 LDB: ============= START OF LOAD BALANCING ============== 49185 LDB: ============== END OF LOAD BALANCING =============== 49185 LDB: =============== DONE WITH MIGRATION ================ 49185 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49185.4 LDB: Largest compute 3083 load 0.041418 is 12.6% of average load 0.328232 LDB: Average compute 0.011168 is 3.4% of average load 0.328232 LDB: TIME 49185.4 LOAD: AVG 0.328232 MAX 0.357266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49185.4 LOAD: AVG 0.328232 MAX 0.357266 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49185.4 LOAD: AVG 0.328232 MAX 0.345942 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49185.4 LDB: =============== DONE WITH MIGRATION ================ 49185.4 Info: useSync: 1 useProxySync: 0 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 389.911 -22.066 -9.46838 -22.066 165.127 261.593 -9.46838 261.593 -499.319 GPRESSURE: 43990000 421.348 -70.7905 -8.77358 15.3242 194.556 151.92 -25.7865 408.24 -437.82 PRESSAVG: 43990000 35.6274 -14.1746 48.0267 -14.1746 -69.7077 1.17135 48.0267 1.17135 -6.49746 GPRESSAVG: 43990000 35.2492 -16.4166 47.1838 -14.1793 -69.888 0.756113 49.4936 0.0604466 -6.16925 TIMING: 43990000 CPU: 49185.3, 0.00925949/step Wall: 49185.3, 0.00925949/step, 15.4582 hours remaining, 3901.785156 MB of memory 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 1972.0761 10497.8932 6894.9273 84.7389 -81375.1164 594.2035 0.0000 0.0000 24537.2296 -36794.0478 311.8223 -61331.2773 -36610.1948 311.5096 18.5730 59.3614 351040.0915 -13.5259 -13.6027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43990000 PRESSURE: 43990500 293.114 -224.962 297.799 -224.962 -187.719 -95.5539 297.799 -95.5539 36.7537 GPRESSURE: 43990500 343.359 -196.687 344.277 -355.075 -170.108 -29.3355 39.4286 -34.9905 25.3035 PRESSAVG: 43990500 13.0391 -19.5145 21.5047 -19.5145 -50.0884 32.1238 21.5047 32.1238 6.69587 GPRESSAVG: 43990500 12.188 -19.1399 21.593 -21.8605 -49.7313 31.5171 20.2306 31.9845 7.79462 TIMING: 43990500 CPU: 49189.9, 0.00923394/step Wall: 49189.9, 0.00923394/step, 15.4143 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43990500 1905.2381 10448.4991 6882.0623 107.4813 -81243.4871 578.9330 0.0000 0.0000 24573.7867 -36747.4865 312.2869 -61321.2733 -36567.5816 310.8336 47.3828 66.1847 351691.4209 -10.1178 -9.9162 PRESSURE: 43991000 403.839 -339.344 315.977 -339.344 -199.156 300.147 315.977 300.147 32.8439 GPRESSURE: 43991000 383.326 -267.33 427.103 -323.875 -45.316 192.215 303.904 280.091 -25.5898 PRESSAVG: 43991000 42.1563 -43.07 -18.5018 -43.07 25.2364 -36.8647 -18.5018 -36.8647 -6.41882 GPRESSAVG: 43991000 41.5175 -41.8708 -19.3135 -43.7543 26.1719 -36.2694 -19.7143 -37.4615 -6.37954 TIMING: 43991000 CPU: 49194.5, 0.00925154/step Wall: 49194.5, 0.00925154/step, 15.4424 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43991000 1927.8087 10393.0987 6924.5543 92.7513 -81185.7029 778.9917 0.0000 0.0000 24344.3241 -36724.1741 309.3708 -61068.4982 -36558.1624 311.0911 79.1758 104.1402 350275.8099 20.3247 20.4366 LDB: ============= START OF LOAD BALANCING ============== 49199.8 LDB: ============== END OF LOAD BALANCING =============== 49199.8 LDB: =============== DONE WITH MIGRATION ================ 49199.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49200.1 LDB: Largest compute 3084 load 0.044696 is 13.6% of average load 0.328221 LDB: Average compute 0.011190 is 3.4% of average load 0.328221 LDB: TIME 49200.1 LOAD: AVG 0.328221 MAX 0.358068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49200.1 LOAD: AVG 0.328221 MAX 0.358068 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49200.2 LOAD: AVG 0.328221 MAX 0.345655 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49200.2 LDB: =============== DONE WITH MIGRATION ================ 49200.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43991500 -400.329 -73.5232 -173.325 -73.5232 161.18 406.006 -173.325 406.006 -474.784 GPRESSURE: 43991500 -255.756 -67.7494 -112.526 -83.9489 -18.1701 456.143 -221.902 258.995 -400.22 PRESSAVG: 43991500 -12.5067 -20.4191 -1.83969 -20.4191 21.5935 21.9342 -1.83969 21.9342 -16.7677 GPRESSAVG: 43991500 -13.9268 -21.6677 -2.38643 -18.9352 23.0489 22.2859 -2.85051 20.5161 -16.6976 TIMING: 43991500 CPU: 49199.2, 0.00923502/step Wall: 49199.2, 0.00923502/step, 15.4135 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43991500 1937.1842 10357.2729 6886.8340 87.2958 -81247.9570 668.9575 0.0000 0.0000 24684.2796 -36626.1330 313.6910 -61310.4126 -36455.0985 310.6361 -237.9777 -224.7156 351818.1486 -2.5603 -2.5252 PRESSURE: 43992000 9.64876 -67.1429 7.63294 -67.1429 32.0802 207.46 7.63294 207.46 16.184 GPRESSURE: 43992000 48.1906 36.1142 77.6782 -12.7234 196.326 177.783 -11.9561 92.8673 -135.42 PRESSAVG: 43992000 -14.669 -62.2518 -21.6542 -62.2518 13.1867 -36.2721 -21.6542 -36.2721 -26.2598 GPRESSAVG: 43992000 -14.6799 -63.0793 -21.1997 -60.904 13.5756 -35.4023 -23.2361 -34.3885 -25.4828 TIMING: 43992000 CPU: 49203.8, 0.00922555/step Wall: 49203.8, 0.00922555/step, 15.3964 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43992000 1912.7465 10351.7117 6874.7035 99.7051 -81163.7901 677.6908 0.0000 0.0000 24362.1906 -36885.0420 309.5979 -61247.2326 -36707.3530 310.9089 19.3043 36.3656 352468.7996 -9.2474 -8.8624 PRESSURE: 43992500 -133.448 -48.0151 239.473 -48.0151 291.215 136.316 239.473 136.316 -292.627 GPRESSURE: 43992500 1.6458 -162.727 313.23 -72.7706 348.563 79.154 263.297 44.7071 -413.916 PRESSAVG: 43992500 -79.1754 28.5768 -12.2072 28.5768 80.7532 46.6638 -12.2072 46.6638 11.1397 GPRESSAVG: 43992500 -80.7156 28.3766 -11.0033 27.783 81.9008 46.8736 -10.8966 45.7363 11.0758 TIMING: 43992500 CPU: 49208.4, 0.00924948/step Wall: 49208.4, 0.00924948/step, 15.4351 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43992500 1902.1001 10336.1529 6919.9432 90.1944 -81064.5806 579.9239 0.0000 0.0000 24284.6384 -36951.6277 308.6123 -61236.2661 -36774.0046 310.7834 -44.9531 -21.2360 350941.4587 4.2392 4.0870 LDB: ============= START OF LOAD BALANCING ============== 49214.6 LDB: ============== END OF LOAD BALANCING =============== 49214.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49214.6 LDB: ============= START OF LOAD BALANCING ============== 49215 LDB: Largest compute 798 load 0.043186 is 13.1% of average load 0.328577 LDB: Average compute 0.011191 is 3.4% of average load 0.328577 LDB: TIME 49215 LOAD: AVG 0.328577 MAX 0.352868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49215 LOAD: AVG 0.328577 MAX 0.352868 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49215 LOAD: AVG 0.328577 MAX 0.346128 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49215 LDB: =============== DONE WITH MIGRATION ================ 49215 Info: useSync: 1 useProxySync: 0 PRESSURE: 43993000 -256.424 140.276 419.441 140.276 -258.641 -127.215 419.441 -127.215 -70.816 GPRESSURE: 43993000 -165.795 33.562 464.816 61.7963 -245.72 -100.806 263.685 -342.446 -166.064 PRESSAVG: 43993000 -26.7114 -49.8976 -9.58835 -49.8976 -21.5271 29.9105 -9.58835 29.9105 -17.8648 GPRESSAVG: 43993000 -24.5693 -51.6778 -9.80245 -48.5771 -21.2175 31.3078 -8.73449 28.8811 -20.0481 TIMING: 43993000 CPU: 49213.1, 0.00930374/step Wall: 49213.1, 0.00930374/step, 15.5243 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43993000 1917.6731 10512.9140 6899.8704 90.1460 -81368.0599 549.0942 0.0000 0.0000 24622.9441 -36775.4183 312.9116 -61398.3623 -36602.4316 311.1350 -195.2936 -192.5262 350335.8135 -22.0344 -21.9450 PRESSURE: 43993500 143.959 -144.672 94.0061 -144.672 636.679 -88.8754 94.0061 -88.8754 -47.2877 GPRESSURE: 43993500 127.364 4.34199 92.0635 -64.352 654.102 -125.218 180.315 -23.6143 -17.8221 PRESSAVG: 43993500 -53.8745 -24.4723 23.0631 -24.4723 25.7838 42.3899 23.0631 42.3899 7.40232 GPRESSAVG: 43993500 -54.2753 -23.494 21.8017 -23.5175 24.8904 41.414 21.5503 41.8133 7.37976 TIMING: 43993500 CPU: 49217.7, 0.00926586/step Wall: 49217.7, 0.00926586/step, 15.4598 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43993500 1944.9450 10523.3870 6880.4492 92.6156 -81652.5779 694.5624 0.0000 0.0000 24495.2728 -37021.3460 311.2891 -61516.6187 -36850.2829 311.3721 244.4499 254.5480 349897.3848 -6.8962 -7.3351 PRESSURE: 43994000 -279.157 312.12 421.752 312.12 188.228 -185.323 421.752 -185.323 -122.66 GPRESSURE: 43994000 -141.508 198.613 451.465 374.019 62.2759 -84.8439 444.771 -196.896 -36.8723 PRESSAVG: 43994000 -76.6742 9.52956 8.40594 9.52956 23.0531 -14.2994 8.40594 -14.2994 -1.40298 GPRESSAVG: 43994000 -75.4531 11.0088 9.07086 9.14447 25.3434 -14.281 8.25166 -14.833 -2.30453 TIMING: 43994000 CPU: 49222.3, 0.0092431/step Wall: 49222.3, 0.0092431/step, 15.4206 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43994000 1896.3449 10505.1652 6857.5684 88.3508 -81544.9655 620.7089 0.0000 0.0000 24407.4848 -37169.3424 310.1735 -61576.8273 -36988.4073 310.4166 -71.1963 -38.7016 350736.1229 -18.3414 -17.4714 PRESSURE: 43994500 398.444 303.141 198.677 303.141 26.2881 -158.815 198.677 -158.815 548.865 GPRESSURE: 43994500 354.47 227.413 162.883 46.8594 154.692 -229.798 62.5993 -262.662 464.531 PRESSAVG: 43994500 -51.1679 -48.4738 83.3854 -48.4738 103.931 0.570278 83.3854 0.570278 -0.731436 GPRESSAVG: 43994500 -53.1724 -47.5491 84.5106 -49.5603 103.666 0.138693 84.138 -1.03934 0.659733 TIMING: 43994500 CPU: 49226.9, 0.00925861/step Wall: 49226.9, 0.00925861/step, 15.4452 hours remaining, 3901.785156 MB of memory in use. ENERGY: 43994500 1920.2250 10431.0699 6888.3744 86.2911 -81357.0877 643.1644 0.0000 0.0000 24437.9027 -36950.0602 310.5600 -61387.9629 -36774.0027 310.0766 324.5323 324.5644 351460.8487 17.3438 17.0512 LDB: ============= START OF LOAD BALANCING ============== 49229.4 LDB: ============== END OF LOAD BALANCING =============== 49229.4 LDB: =============== DONE WITH MIGRATION ================ 49229.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49229.8 LDB: Largest compute 3083 load 0.044418 is 13.6% of average load 0.327075 LDB: Average compute 0.011167 is 3.4% of average load 0.327075 LDB: TIME 49229.8 LOAD: AVG 0.327075 MAX 0.357253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3901.79 MB LDB: TIME 49229.8 LOAD: AVG 0.327075 MAX 0.357253 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: TIME 49229.8 LOAD: AVG 0.327075 MAX 0.344782 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3901.79 MB LDB: ============== END OF LOAD BALANCING =============== 49229.8 LDB: =============== DONE WITH MIGRATION ================ 49229.8 Info: useSync: 1 useProxySync: 0 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 228.79 -249.484 -5.77981 -249.484 -76.7785 -22.7871 -5.77981 -22.7871 -261.359 GPRESSURE: 43995000 235.529 -147.597 -81.7475 -206.849 25.9845 94.8089 41.0025 -212.063 -316.025 PRESSAVG: 43995000 -27.1811 -35.8266 19.341 -35.8266 23.7769 -42.183 19.341 -42.183 25.3925 GPRESSAVG: 43995000 -25.6371 -37.0842 18.8059 -34.4612 22.8141 -41.9454 20.0601 -41.6035 26.0368 TIMING: 43995000 CPU: 49231.6, 0.00928546/step Wall: 49231.6, 0.00928546/step, 15.4887 hours remaining, 3907.785156 MB of memory 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 1938.8781 10370.8984 6862.9157 89.8486 -81518.1557 594.0126 0.0000 0.0000 24585.7523 -37075.8500 312.4389 -61661.6023 -36898.8970 310.4962 -36.4493 -18.1707 351655.7879 7.3294 7.7380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43995000 PRESSURE: 43995500 -265.212 134.887 -62.9186 134.887 573.883 -147.578 -62.9186 -147.578 66.1961 GPRESSURE: 43995500 -204.22 141.84 43.0817 233.736 437.88 24.5319 -10.35 -265.007 205.206 PRESSAVG: 43995500 -73.608 -11.8549 2.50952 -11.8549 69.8763 -32.2107 2.50952 -32.2107 0.01503 GPRESSAVG: 43995500 -73.7284 -11.0753 2.1108 -10.9957 69.2743 -31.6481 1.92286 -32.9942 -1.00134 TIMING: 43995500 CPU: 49236.2, 0.00932682/step Wall: 49236.2, 0.00932682/step, 15.5564 hours remaining, 3907.785156 MB of memory in use. ENERGY: 43995500 1918.9801 10530.8688 6910.2792 105.6700 -81593.7421 772.0736 0.0000 0.0000 24188.1437 -37167.7267 307.3861 -61355.8704 -36991.0213 309.6790 124.9560 146.2886 349876.4899 -1.2389 -1.8185 PRESSURE: 43996000 -527.852 397.495 -16.6011 397.495 -319.974 -427.327 -16.6011 -427.327 396.202 GPRESSURE: 43996000 -373.293 175.258 5.67258 120.88 -333.045 -312.492 5.82848 -606.194 252.438 PRESSAVG: 43996000 -5.9347 5.6838 37.7756 5.6838 37.5495 -18.8818 37.7756 -18.8818 -14.2925 GPRESSAVG: 43996000 -5.80358 4.63322 35.3088 5.30308 36.3068 -18.0486 39.3642 -17.3861 -13.1522 TIMING: 43996000 CPU: 49240.9, 0.00931425/step Wall: 49240.9, 0.00931425/step, 15.5341 hours remaining, 3907.785156 MB of memory in use. ENERGY: 43996000 1928.4822 10527.3286 6855.8452 88.2994 -81533.4321 587.3534 0.0000 0.0000 24399.9926 -37146.1307 310.0783 -61546.1234 -36967.5971 309.9507 -150.5412 -151.3000 350738.2512 5.7741 5.7837 LDB: ============= START OF LOAD BALANCING ============== 49244.3 LDB: ============== END OF LOAD BALANCING =============== 49244.3 LDB: =============== DONE WITH MIGRATION ================ 49244.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49244.7 LDB: Largest compute 3083 load 0.044567 is 13.6% of average load 0.328543 LDB: Average compute 0.011183 is 3.4% of average load 0.328543 LDB: TIME 49244.7 LOAD: AVG 0.328543 MAX 0.364527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49244.7 LOAD: AVG 0.328543 MAX 0.364527 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49244.7 LOAD: AVG 0.328543 MAX 0.345556 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49244.7 LDB: =============== DONE WITH MIGRATION ================ 49244.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43996500 -452.609 66.6084 90.8872 66.6084 -476.69 0.848189 90.8872 0.848189 415.495 GPRESSURE: 43996500 -374.465 24.1334 125.08 133.866 -507.861 13.6598 295.457 174.593 288.391 PRESSAVG: 43996500 -14.8102 7.26591 -11.3815 7.26591 -1.24306 -18.0246 -11.3815 -18.0246 41.8528 GPRESSAVG: 43996500 -14.9057 4.80281 -11.811 9.13108 -2.12036 -19.3663 -12.2387 -17.4094 43.1789 TIMING: 43996500 CPU: 49245.6, 0.00935575/step Wall: 49245.6, 0.00935575/step, 15.602 hours remaining, 3907.785156 MB of memory in use. ENERGY: 43996500 1928.9975 10530.8567 6891.8044 97.5165 -81622.0702 472.3390 0.0000 0.0000 24495.3477 -37205.2083 311.2901 -61700.5561 -37030.6910 309.9538 -171.2680 -197.9785 350692.0101 8.5999 8.7176 PRESSURE: 43997000 -557.333 209.177 172.633 209.177 -345.413 172.98 172.633 172.98 -570.664 GPRESSURE: 43997000 -609.087 261.906 185.14 389.768 -276.196 31.7059 54.2114 378.506 -508.17 PRESSAVG: 43997000 -23.2301 -23.4633 7.33065 -23.4633 38.0762 45.0279 7.33065 45.0279 16.159 GPRESSAVG: 43997000 -22.5521 -21.0745 7.26811 -23.1443 39.8358 42.8438 6.32006 45.2717 15.4322 TIMING: 43997000 CPU: 49250.2, 0.00927009/step Wall: 49250.2, 0.00927009/step, 15.4579 hours remaining, 3907.785156 MB of memory in use. ENERGY: 43997000 1973.5367 10458.3839 6890.0281 92.6832 -81845.1057 714.3075 0.0000 0.0000 24449.8223 -37266.3442 310.7115 -61716.1664 -37088.1797 309.4544 -491.1368 -464.4844 350173.1569 10.3350 10.9053 PRESSURE: 43997500 189.264 101.423 -285.619 101.423 -453.211 -80.3018 -285.619 -80.3018 108.823 GPRESSURE: 43997500 145.702 196.456 -189.341 -148.512 -218.226 -204.122 -307.22 10.7773 21.6544 PRESSAVG: 43997500 2.17989 2.20026 -41.1927 2.20026 -3.71074 -5.84208 -41.1927 -5.84208 8.05221 GPRESSAVG: 43997500 2.43366 1.42247 -40.1583 2.81855 -3.68579 -4.48591 -40.3447 -7.22476 8.22724 TIMING: 43997500 CPU: 49254.9, 0.00929592/step Wall: 49254.9, 0.00929592/step, 15.4996 hours remaining, 3907.785156 MB of memory in use. ENERGY: 43997500 1891.6026 10434.8996 6890.6648 100.7045 -81514.5563 489.8108 0.0000 0.0000 24371.3395 -37335.5344 309.7142 -61706.8739 -37144.1287 309.8890 -51.7084 -16.9562 349476.2104 2.1738 2.3250 LDB: ============= START OF LOAD BALANCING ============== 49259.2 LDB: ============== END OF LOAD BALANCING =============== 49259.2 LDB: =============== DONE WITH MIGRATION ================ 49259.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49259.5 LDB: Largest compute 1576 load 0.041832 is 12.7% of average load 0.329081 LDB: Average compute 0.011249 is 3.4% of average load 0.329081 LDB: TIME 49259.6 LOAD: AVG 0.329081 MAX 0.355752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49259.6 LOAD: AVG 0.329081 MAX 0.355752 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49259.6 LOAD: AVG 0.329081 MAX 0.34591 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49259.6 LDB: =============== DONE WITH MIGRATION ================ 49259.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43998000 -73.414 -228.971 -415.976 -228.971 259.478 -67.3836 -415.976 -67.3836 -62.1638 GPRESSURE: 43998000 -95.9463 -259.956 -381.313 -318.73 245.338 -114.329 -287.113 170.591 -14.9715 PRESSAVG: 43998000 -55.6013 4.57142 -41.7586 4.57142 58.1387 -38.8322 -41.7586 -38.8322 1.70411 GPRESSAVG: 43998000 -52.7042 3.65505 -44.8744 5.49406 58.0276 -39.8695 -40.6995 -37.9771 2.98288 TIMING: 43998000 CPU: 49259.5, 0.0093146/step Wall: 49259.5, 0.0093146/step, 15.5295 hours remaining, 3907.785156 MB of memory in use. ENERGY: 43998000 1887.9557 10540.8296 6835.8296 84.6423 -81386.4231 467.4810 0.0000 0.0000 24421.2291 -37148.4558 310.3482 -61569.6849 -36963.3646 309.9855 41.3000 44.8067 348913.6932 1.4138 2.7687 PRESSURE: 43998500 11.7356 66.2548 182.758 66.2548 -145.042 -215.643 182.758 -215.643 -279.311 GPRESSURE: 43998500 164.307 157.654 327.761 359.554 -177.055 -346.447 94.556 -97.963 -360.301 PRESSAVG: 43998500 -88.5023 -30.9916 -49.7989 -30.9916 42.1412 -86.5358 -49.7989 -86.5358 9.79306 GPRESSAVG: 43998500 -87.9888 -29.1988 -50.2662 -31.2468 40.3854 -85.9652 -50.6014 -86.4749 9.34963 TIMING: 43998500 CPU: 49264.2, 0.0093032/step Wall: 49264.2, 0.00930319/step, 15.5092 hours remaining, 3907.785156 MB of memory in use. ENERGY: 43998500 1887.0411 10392.7570 6877.3811 81.8959 -81585.6344 760.2110 0.0000 0.0000 24640.4785 -36945.8698 313.1344 -61586.3483 -36764.7191 311.0259 -137.5392 -124.3496 350171.2360 -12.1893 -12.7513 PRESSURE: 43999000 82.8937 -4.25318 -262.949 -4.25318 377.067 -49.7616 -262.949 -49.7616 -314.013 GPRESSURE: 43999000 132.96 4.93182 -222.14 -75.6135 305.731 171.366 -139.59 83.8044 -242.796 PRESSAVG: 43999000 10.1258 -40.7382 -3.01511 -40.7382 13.1227 29.9279 -3.01511 29.9279 20.3868 GPRESSAVG: 43999000 8.74617 -42.6214 -3.34977 -40.4513 14.6157 28.6049 -1.95728 29.026 21.627 TIMING: 43999000 CPU: 49268.8, 0.00919701/step Wall: 49268.8, 0.00919701/step, 15.3309 hours remaining, 3907.785156 MB of memory in use. ENERGY: 43999000 1905.1202 10416.8878 6898.0629 87.0748 -81141.7134 485.6822 0.0000 0.0000 24390.7456 -36958.1399 309.9608 -61348.8855 -36783.7998 310.7130 48.6491 65.2983 350238.3058 14.5451 14.9963 LDB: ============= START OF LOAD BALANCING ============== 49274 LDB: ============== END OF LOAD BALANCING =============== 49274 LDB: =============== DONE WITH MIGRATION ================ 49274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49274.4 LDB: Largest compute 3083 load 0.042904 is 13.0% of average load 0.330788 LDB: Average compute 0.011283 is 3.4% of average load 0.330788 LDB: TIME 49274.4 LOAD: AVG 0.330788 MAX 0.356228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49274.4 LOAD: AVG 0.330788 MAX 0.356228 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49274.4 LOAD: AVG 0.330788 MAX 0.348758 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49274.4 LDB: =============== DONE WITH MIGRATION ================ 49274.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43999500 262.385 -253.825 95.2235 -253.825 364.824 329.85 95.2235 329.85 452.726 GPRESSURE: 43999500 350.772 -124.049 13.5156 -160.906 297.783 373.444 56.7644 440.945 490.246 PRESSAVG: 43999500 -10.3169 -20.3389 -13.6499 -20.3389 50.3757 -11.0279 -13.6499 -11.0279 36.4712 GPRESSAVG: 43999500 -10.5305 -20.6362 -12.8304 -20.3694 51.0398 -9.59214 -13.4864 -10.6514 35.13 TIMING: 43999500 CPU: 49273.4, 0.00930489/step Wall: 49273.4, 0.00930489/step, 15.5094 hours remaining, 3907.785156 MB of memory in use. ENERGY: 43999500 1882.3215 10426.3818 6907.1161 90.4205 -81246.0802 612.9694 0.0000 0.0000 24543.5659 -36783.3050 311.9028 -61326.8710 -36603.4753 311.3309 359.9781 379.6004 349197.9239 25.5100 25.2131 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 -287.287 120.744 -104.401 120.744 -30.9196 -181.332 -104.401 -181.332 -390.047 GPRESSURE: 44000000 -288.427 335.924 -123.583 170.881 -125.285 -76.1671 -40.1389 -257.727 -209.271 PRESSAVG: 44000000 51.7935 0.892562 -24.5692 0.892562 -1.62544 -31.5689 -24.5692 -31.5689 10.4017 GPRESSAVG: 44000000 50.905 -0.145236 -24.7889 -0.332702 -2.61181 -29.5549 -26.6148 -32.9142 11.2486 TIMING: 44000000 CPU: 49278.1, 0.00928123/step Wall: 49278.1, 0.00928123/step, 15.4687 hours remaining, 3907.785156 MB of memory 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 1858.8682 10396.1824 6870.0928 90.5159 -81302.6384 411.1358 0.0000 0.0000 24598.4602 -37077.3831 312.6004 -61675.8433 -36897.8312 310.6658 -236.0844 -207.6610 350040.7900 20.1899 19.8473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000000 PRESSURE: 44000500 -372.018 2.55795 -199.193 2.55795 93.2468 -229.746 -199.193 -229.746 553.084 GPRESSURE: 44000500 -432.966 60.9518 -95.4319 86.5528 365.28 -332.628 -214.259 -195.798 414.883 PRESSAVG: 44000500 -53.7597 40.6453 -32.2863 40.6453 23.4947 -97.6474 -32.2863 -97.6474 -0.683876 GPRESSAVG: 44000500 -52.0657 40.5783 -31.956 42.0257 26.0198 -98.2759 -31.634 -95.5203 -1.73333 TIMING: 44000500 CPU: 49282.7, 0.00929692/step Wall: 49282.7, 0.00929692/step, 15.4936 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44000500 1946.3107 10321.1480 6879.3130 98.7545 -81320.0948 497.9855 0.0000 0.0000 24652.6899 -36923.8932 313.2896 -61576.5831 -36736.1959 310.7014 91.4374 115.7324 350262.8235 -10.3163 -9.2598 LDB: ============= START OF LOAD BALANCING ============== 49288.9 LDB: ============== END OF LOAD BALANCING =============== 49288.9 LDB: =============== DONE WITH MIGRATION ================ 49288.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49289.3 LDB: Largest compute 3083 load 0.044549 is 13.5% of average load 0.329579 LDB: Average compute 0.011261 is 3.4% of average load 0.329579 LDB: TIME 49289.3 LOAD: AVG 0.329579 MAX 0.354046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49289.3 LOAD: AVG 0.329579 MAX 0.354046 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49289.3 LOAD: AVG 0.329579 MAX 0.346856 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49289.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49289.3 PRESSURE: 44001000 -264.901 243.635 -85.6358 243.635 38.1907 110.825 -85.6358 110.825 4.0756 GPRESSURE: 44001000 -185.023 300.519 -29.3778 144.713 184.879 30.1744 -164.26 62.6728 -111.34 PRESSAVG: 44001000 -44.7909 5.0769 14.6437 5.0769 51.0663 -45.6644 14.6437 -45.6644 -10.9122 GPRESSAVG: 44001000 -46.9244 4.65569 13.5926 4.52958 52.6139 -45.169 15.3497 -47.582 -10.6932 TIMING: 44001000 CPU: 49287.4, 0.00932117/step Wall: 49287.4, 0.00932117/step, 15.5327 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44001000 1916.9440 10483.0554 6910.3500 101.3480 -81298.0729 512.7473 0.0000 0.0000 24555.5179 -36818.1103 312.0547 -61373.6282 -36636.6888 311.1962 -74.2115 -37.1615 349822.6532 -1.5456 -1.6679 PRESSURE: 44001500 240.899 349.908 -271.187 349.908 346.452 14.3024 -271.187 14.3024 430.552 GPRESSURE: 44001500 109.207 427.505 -186.226 404.99 575.439 32.6285 -125.851 153.896 408.575 PRESSAVG: 44001500 -49.0671 -38.0936 -48.6021 -38.0936 70.2929 2.60118 -48.6021 2.60118 6.51945 GPRESSAVG: 44001500 -50.5637 -39.5622 -49.2549 -37.3962 70.4278 2.74495 -49.3376 4.43802 8.12756 TIMING: 44001500 CPU: 49292, 0.00924729/step Wall: 49292, 0.00924729/step, 15.4083 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44001500 1943.2693 10512.5034 6862.6719 96.6541 -81585.6267 735.9009 0.0000 0.0000 24388.4925 -37046.1347 309.9321 -61434.6272 -36868.3575 311.1357 339.3010 364.4071 348926.8741 9.2484 9.3305 PRESSURE: 44002000 68.9226 160.446 54.7542 160.446 -8.39012 -143.12 54.7542 -143.12 -107.365 GPRESSURE: 44002000 -59.0479 240.294 6.34414 18.374 283.151 -103.793 -189.079 -198.888 -155.03 PRESSAVG: 44002000 -92.5229 -97.7339 6.75856 -97.7339 81.6494 19.0476 6.75856 19.0476 -6.80263 GPRESSAVG: 44002000 -92.9771 -97.3628 7.17378 -98.3111 80.9655 19.625 7.3987 17.2463 -6.76697 TIMING: 44002000 CPU: 49296.6, 0.00921051/step Wall: 49296.6, 0.00921051/step, 15.3457 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44002000 1904.9197 10415.3148 6908.5958 90.5157 -81211.6419 553.9229 0.0000 0.0000 24397.1835 -36941.1894 310.0426 -61338.3729 -36768.3897 310.9673 -15.6107 23.0247 350772.9856 -5.8920 -6.2595 PRESSURE: 44002500 361.509 -120.249 303.031 -120.249 -37.247 289.105 303.031 289.105 73.9903 GPRESSURE: 44002500 279.747 -78.6953 329.735 -136.386 121.629 278.365 127.993 294.051 55.5759 PRESSAVG: 44002500 -92.1234 -51.9107 -8.48637 -51.9107 71.2855 0.396813 -8.48637 0.396813 -4.29762 GPRESSAVG: 44002500 -92.1897 -50.9129 -9.31987 -51.8337 70.9922 -0.677323 -8.21107 2.11648 -5.20212 TIMING: 44002500 CPU: 49301.2, 0.0092849/step Wall: 49301.2, 0.0092849/step, 15.4684 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44002500 1898.7872 10520.6257 6879.0687 99.1279 -81401.5475 481.7099 0.0000 0.0000 24412.6684 -37109.5596 310.2394 -61522.2280 -36942.0455 310.4966 132.7507 152.3175 350285.4477 -8.3785 -8.7999 LDB: ============= START OF LOAD BALANCING ============== 49303.7 LDB: ============== END OF LOAD BALANCING =============== 49303.7 LDB: =============== DONE WITH MIGRATION ================ 49303.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49304.1 LDB: Largest compute 3083 load 0.041698 is 12.7% of average load 0.328704 LDB: Average compute 0.011205 is 3.4% of average load 0.328704 LDB: TIME 49304.1 LOAD: AVG 0.328704 MAX 0.352353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49304.1 LOAD: AVG 0.328704 MAX 0.352353 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49304.1 LOAD: AVG 0.328704 MAX 0.346314 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49304.1 LDB: =============== DONE WITH MIGRATION ================ 49304.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44003000 443.953 -110.534 150.814 -110.534 396.654 -150.397 150.814 -150.397 348.295 GPRESSURE: 44003000 303.533 -84.5448 132.908 -52.7911 472.003 -5.58591 293.407 -77.242 352.204 PRESSAVG: 44003000 -61.6965 -75.2104 28.9049 -75.2104 106.777 15.8288 28.9049 15.8288 4.7294 GPRESSAVG: 44003000 -61.2411 -74.0106 30.1893 -75.7598 105.645 14.5899 29.3679 15.5804 5.9689 TIMING: 44003000 CPU: 49305.9, 0.00929088/step Wall: 49305.9, 0.00929088/step, 15.4771 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44003000 1875.5705 10462.4423 6898.0505 85.2676 -81713.0148 857.8379 0.0000 0.0000 24330.8207 -37203.0254 309.1992 -61533.8460 -37023.0100 309.8005 396.3007 375.9133 350155.7953 16.6033 16.7909 PRESSURE: 44003500 -533.22 67.3202 383.98 67.3202 -685.719 -313.058 383.98 -313.058 -54.9227 GPRESSURE: 44003500 -462.592 215.571 327.822 38.4712 -514.854 -314.781 321.863 -353.155 -259.636 PRESSAVG: 44003500 -21.2997 -39.7307 23.7987 -39.7307 87.4818 -42.2032 23.7987 -42.2032 -3.04185 GPRESSAVG: 44003500 -21.6509 -41.4621 22.8063 -40.6979 86.4869 -43.2632 25.4774 -41.6889 -5.39175 TIMING: 44003500 CPU: 49310.5, 0.00928286/step Wall: 49310.5, 0.00928286/step, 15.4624 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44003500 1922.5765 10361.9694 6846.2139 85.7507 -81281.5663 625.9307 0.0000 0.0000 24311.7316 -37127.3934 308.9566 -61439.1250 -36951.0679 309.7556 -424.6207 -412.3605 350866.4098 21.0468 19.8148 PRESSURE: 44004000 41.7248 -367.308 244.704 -367.308 -292.879 516.729 244.704 516.729 69.4241 GPRESSURE: 44004000 77.4256 -242.92 149.762 -258.179 -216.147 589.333 319.039 374.299 6.28768 PRESSAVG: 44004000 -103.679 10.3874 66.8124 10.3874 55.5543 -25.7901 66.8124 -25.7901 7.22455 GPRESSAVG: 44004000 -102.418 8.15009 65.3969 13.549 55.9497 -24.8614 67.4199 -26.1533 5.82459 TIMING: 44004000 CPU: 49315.2, 0.00931329/step Wall: 49315.2, 0.00931329/step, 15.5118 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44004000 1906.2511 10445.2176 6827.3572 102.6501 -81859.3247 753.5886 0.0000 0.0000 24446.5468 -37377.7133 310.6699 -61824.2601 -37201.5152 309.6029 -60.5766 -44.1446 349801.0625 -13.6334 -13.5477 LDB: ============= START OF LOAD BALANCING ============== 49318.6 LDB: ============== END OF LOAD BALANCING =============== 49318.6 LDB: =============== DONE WITH MIGRATION ================ 49318.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49319 LDB: Largest compute 3083 load 0.043332 is 13.1% of average load 0.329964 LDB: Average compute 0.011284 is 3.4% of average load 0.329964 LDB: TIME 49319 LOAD: AVG 0.329964 MAX 0.355084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49319 LOAD: AVG 0.329964 MAX 0.355084 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49319 LOAD: AVG 0.329964 MAX 0.347809 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49319 LDB: =============== DONE WITH MIGRATION ================ 49319 Info: useSync: 1 useProxySync: 0 PRESSURE: 44004500 -271.556 10.0945 -133.64 10.0945 -250.274 -49.4511 -133.64 -49.4511 -622.331 GPRESSURE: 44004500 -434.477 12.9019 16.2865 83.9211 -177.244 7.44233 -188.354 66.6261 -493.34 PRESSAVG: 44004500 -32.3091 -13.721 -2.9059 -13.721 51.2346 -9.60542 -2.9059 -9.60542 42.0823 GPRESSAVG: 44004500 -32.9208 -12.3847 -1.95959 -13.8023 51.2354 -7.12293 -3.29099 -9.582 41.1629 TIMING: 44004500 CPU: 49319.8, 0.00930647/step Wall: 49319.8, 0.00930647/step, 15.4991 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44004500 1888.8849 10416.3253 6855.3152 91.3234 -81248.1223 488.9159 0.0000 0.0000 24252.8430 -37254.5145 308.2083 -61507.3575 -37072.6424 310.0681 -381.3870 -368.3534 350760.5446 20.3359 19.8258 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 -500.064 -122.921 307.043 -122.921 603.261 -321.005 307.043 -321.005 108.528 GPRESSURE: 44005000 -436.51 -76.0689 278.098 -51.3286 573.897 -263.541 70.903 -133.843 108.319 PRESSAVG: 44005000 -20.1202 -51.7074 44.1767 -51.7074 -10.5504 -2.48085 44.1767 -2.48085 6.87823 GPRESSAVG: 44005000 -19.6248 -50.858 40.5724 -51.5701 -12.1014 -4.2548 43.292 -0.0582895 7.52225 TIMING: 44005000 CPU: 49324.5, 0.00927103/step Wall: 49324.5, 0.00927103/step, 15.4388 hours remaining, 3907.785156 MB of memory 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 1899.9191 10453.3130 6887.2017 86.7722 -81526.2573 881.7395 0.0000 0.0000 24093.1480 -37224.1638 306.1789 -61317.3118 -37050.9973 309.3554 70.5749 81.9021 350744.8572 -7.9308 -8.0680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44005000 PRESSURE: 44005500 581.207 -53.9102 229.527 -53.9102 588.019 -131.712 229.527 -131.712 66.7854 GPRESSURE: 44005500 629.988 14.9308 245.893 -14.1864 500.483 -207.965 77.7319 -168.523 254.597 PRESSAVG: 44005500 -48.2707 -42.8405 18.5748 -42.8405 11.7353 28.3542 18.5748 28.3542 -25.1467 GPRESSAVG: 44005500 -48.6956 -40.8893 18.3336 -42.1598 11.0585 28.0561 17.9067 26.6127 -22.8172 TIMING: 44005500 CPU: 49329.1, 0.00928527/step Wall: 49329.1, 0.00928527/step, 15.4613 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44005500 1863.3354 10362.6775 6846.2884 93.9743 -81280.3931 671.6090 0.0000 0.0000 24250.1259 -37192.3827 308.1738 -61442.5086 -37007.6246 309.1329 412.0038 461.6892 350197.4686 -20.5607 -20.1514 LDB: ============= START OF LOAD BALANCING ============== 49333.4 LDB: ============== END OF LOAD BALANCING =============== 49333.4 LDB: =============== DONE WITH MIGRATION ================ 49333.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49333.8 LDB: Largest compute 732 load 0.045834 is 13.9% of average load 0.329078 LDB: Average compute 0.011234 is 3.4% of average load 0.329078 LDB: TIME 49333.8 LOAD: AVG 0.329078 MAX 0.353399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49333.8 LOAD: AVG 0.329078 MAX 0.353399 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49333.8 LOAD: AVG 0.329078 MAX 0.346267 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49333.8 LDB: =============== DONE WITH MIGRATION ================ 49333.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44006000 -125.304 -55.636 55.9152 -55.636 549.313 110.042 55.9152 110.042 37.6915 GPRESSURE: 44006000 -3.03159 -203.92 50.6091 139.102 478.703 263.194 -12.7556 202.695 38.2558 PRESSAVG: 44006000 -45.2581 41.3474 44.1175 41.3474 40.49 39.4199 44.1175 39.4199 14.4439 GPRESSAVG: 44006000 -44.9201 41.2035 44.1384 40.5913 41.1853 39.6432 45.8841 38.0432 15.6045 TIMING: 44006000 CPU: 49333.8, 0.00930531/step Wall: 49333.8, 0.00930531/step, 15.4933 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44006000 1831.5900 10385.4075 6910.3444 90.1623 -81523.8801 845.1180 0.0000 0.0000 24299.7957 -37161.4624 308.8050 -61461.2580 -36989.4830 308.8852 153.8999 171.3092 349653.0915 3.2253 3.9566 PRESSURE: 44006500 9.17258 29.3665 57.9894 29.3665 -352.42 271.25 57.9894 271.25 389.059 GPRESSURE: 44006500 176.748 -115.648 -10.0194 355.494 -228.895 446.752 138.116 354.34 213.511 PRESSAVG: 44006500 31.0068 -0.837047 -51.35 -0.837047 -1.22566 -19.5374 -51.35 -19.5374 8.69364 GPRESSAVG: 44006500 29.9787 0.160605 -50.6831 -0.349243 -1.5447 -19.5206 -51.4586 -19.2966 7.52224 TIMING: 44006500 CPU: 49338.4, 0.00928624/step Wall: 49338.4, 0.00928624/step, 15.4603 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44006500 1946.8938 10457.1598 6857.4727 94.4578 -81275.8328 581.7032 0.0000 0.0000 24284.4620 -37053.6835 308.6101 -61338.1455 -36872.8119 310.0987 15.2706 53.7880 348749.1090 12.8249 11.9854 PRESSURE: 44007000 -147.796 170.998 -110.651 170.998 279.479 -55.1349 -110.651 -55.1349 203.555 GPRESSURE: 44007000 -134.378 203.591 -66.8871 99.9798 243.901 -197.488 -160.702 -243.351 249.988 PRESSAVG: 44007000 -4.64815 24.687 -32.0655 24.687 73.8543 -21.6378 -32.0655 -21.6378 33.9144 GPRESSAVG: 44007000 -4.33192 24.1712 -33.4487 23.0849 72.885 -22.4397 -32.0765 -19.2194 32.534 TIMING: 44007000 CPU: 49343.1, 0.00932741/step Wall: 49343.1, 0.00932741/step, 15.5276 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44007000 1849.4927 10445.1105 6908.5859 93.7116 -81225.9643 556.5062 0.0000 0.0000 24247.9126 -37124.6449 308.1456 -61372.5574 -36942.0215 309.8009 111.7459 119.8368 351839.5692 34.3735 33.6957 LDB: ============= START OF LOAD BALANCING ============== 49348.3 LDB: ============== END OF LOAD BALANCING =============== 49348.3 LDB: =============== DONE WITH MIGRATION ================ 49348.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49348.7 LDB: Largest compute 732 load 0.044669 is 13.6% of average load 0.328001 LDB: Average compute 0.011189 is 3.4% of average load 0.328001 LDB: TIME 49348.7 LOAD: AVG 0.328001 MAX 0.351461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49348.7 LOAD: AVG 0.328001 MAX 0.351461 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49348.7 LOAD: AVG 0.328001 MAX 0.345513 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49348.7 LDB: =============== DONE WITH MIGRATION ================ 49348.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44007500 -498.688 79.6895 82.6409 79.6895 150.956 2.66872 82.6409 2.66872 -412.515 GPRESSURE: 44007500 -512.636 -2.0191 86.5492 -43.8411 189.2 2.88168 262.946 93.5978 -368.376 PRESSAVG: 44007500 -25.4078 -33.8849 -7.0672 -33.8849 52.2167 60.1423 -7.0672 60.1423 5.23245 GPRESSAVG: 44007500 -26.0344 -34.2939 -5.91972 -35.1015 51.2537 60.956 -7.0803 59.4661 4.36239 TIMING: 44007500 CPU: 49347.7, 0.0092938/step Wall: 49347.7, 0.0092938/step, 15.4703 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44007500 1860.1552 10424.6661 6875.1137 89.8194 -80951.7554 356.3916 0.0000 0.0000 24450.8904 -36894.7190 310.7251 -61345.6094 -36716.1671 309.6633 -253.4157 -230.6038 351393.3091 10.6804 9.8606 PRESSURE: 44008000 -152.483 33.9432 122.617 33.9432 -370.52 -118.591 122.617 -118.591 -431.007 GPRESSURE: 44008000 -42.3042 -30.301 32.5975 82.2749 -359.799 114.79 75.2495 -88.4896 -453.923 PRESSAVG: 44008000 -139.901 -26.7184 49.5587 -26.7184 103.681 78.2298 49.5587 78.2298 -10.6531 GPRESSAVG: 44008000 -139.073 -26.8712 47.0772 -26.3678 104.386 80.5786 49.4509 78.9407 -9.30769 TIMING: 44008000 CPU: 49352.3, 0.00924705/step Wall: 49352.3, 0.00924706/step, 15.3912 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44008000 1854.1156 10396.7779 6875.3666 90.3550 -81289.4569 444.4426 0.0000 0.0000 24395.0830 -37233.3163 310.0159 -61628.3992 -37050.3093 309.9892 -318.0033 -285.3420 350609.1518 -15.6245 -14.6647 PRESSURE: 44008500 -375.522 -328.545 211.688 -328.545 -349.309 211.975 211.688 211.975 -583.424 GPRESSURE: 44008500 -392.536 -325.485 142.958 -305.858 -128.078 238.972 155.586 254.895 -742.76 PRESSAVG: 44008500 -64.7074 -71.2648 87.6958 -71.2648 46.9631 -28.1486 87.6958 -28.1486 -21.1996 GPRESSAVG: 44008500 -64.2915 -71.7429 86.671 -70.246 47.8501 -28.4661 87.6696 -28.6776 -21.1962 TIMING: 44008500 CPU: 49357, 0.00930508/step Wall: 49357, 0.00930508/step, 15.4865 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44008500 1883.1088 10393.8021 6896.6074 92.3230 -81413.5890 634.6683 0.0000 0.0000 24511.8627 -37001.2166 311.4999 -61513.0793 -36830.3847 310.2427 -436.0854 -421.1244 350937.1776 -12.9813 -12.5459 LDB: ============= START OF LOAD BALANCING ============== 49363.2 LDB: ============== END OF LOAD BALANCING =============== 49363.2 LDB: =============== DONE WITH MIGRATION ================ 49363.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49363.5 LDB: Largest compute 732 load 0.043928 is 13.4% of average load 0.327949 LDB: Average compute 0.011193 is 3.4% of average load 0.327949 LDB: TIME 49363.5 LOAD: AVG 0.327949 MAX 0.347792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49363.5 LOAD: AVG 0.327949 MAX 0.347792 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49363.5 LOAD: AVG 0.327949 MAX 0.345632 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49363.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49363.6 PRESSURE: 44009000 313.091 -112.799 171.641 -112.799 -127.959 283.246 171.641 283.246 489.539 GPRESSURE: 44009000 227.556 -25.6397 360.851 -57.562 -101.082 318.441 22.4544 154.089 640.668 PRESSAVG: 44009000 -40.357 33.0206 31.2628 33.0206 -0.609112 -43.6826 31.2628 -43.6826 -13.468 GPRESSAVG: 44009000 -40.2309 34.7876 32.8088 30.3411 -0.923988 -41.9272 31.5392 -44.841 -11.7741 TIMING: 44009000 CPU: 49361.6, 0.00929383/step Wall: 49361.6, 0.00929383/step, 15.4665 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44009000 1844.7315 10505.1933 6854.6107 78.3355 -81414.1653 751.9284 0.0000 0.0000 24330.2611 -37049.1047 309.1921 -61379.3659 -36871.3898 310.2639 224.8902 255.7141 351025.4021 -18.1447 -17.6430 PRESSURE: 44009500 -116.452 -93.7736 85.1987 -93.7736 -80.8011 -234.686 85.1987 -234.686 260.466 GPRESSURE: 44009500 -225.114 28.3385 103.81 19.819 -39.402 -307.382 -23.9676 -264.05 354.063 PRESSAVG: 44009500 -56.7071 -13.3241 -13.4163 -13.3241 -3.74062 -73.0981 -13.4163 -73.0981 -34.9202 GPRESSAVG: 44009500 -57.4337 -13.8139 -14.1648 -12.5044 -3.17909 -71.3998 -13.2788 -72.9044 -34.1179 TIMING: 44009500 CPU: 49366.3, 0.0092575/step Wall: 49366.3, 0.0092575/step, 15.4047 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44009500 1958.8693 10462.6584 6861.9398 100.0556 -81250.4427 423.5545 0.0000 0.0000 24426.5285 -37016.8366 310.4155 -61443.3651 -36856.2925 309.5745 21.0712 29.8492 350752.5038 -31.7893 -31.5769 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 -351.022 -413.005 244.123 -413.005 -419.179 478.399 244.123 478.399 575.064 GPRESSURE: 44010000 -291.608 -503.126 298.907 -234.609 -451.844 290.772 194.683 225.289 561.842 PRESSAVG: 44010000 -33.4627 53.8296 15.0791 53.8296 31.7303 -67.7213 15.0791 -67.7213 17.0614 GPRESSAVG: 44010000 -31.7797 56.6334 14.1087 52.9757 31.2864 -66.63 17.4161 -66.5237 16.1411 TIMING: 44010000 CPU: 49370.9, 0.00931018/step Wall: 49370.9, 0.00931018/step, 15.4911 hours remaining, 3907.785156 MB of memory 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 1936.0280 10394.8212 6890.0429 89.3018 -81527.3008 595.0304 0.0000 0.0000 24648.8417 -36973.2348 313.2407 -61622.0764 -36794.6340 310.4264 -65.0454 -60.5366 349480.4537 5.1097 5.2159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44010000 PRESSURE: 44010500 -95.1464 -44.9647 179.772 -44.9647 -711.124 -288.757 179.772 -288.757 -543.854 GPRESSURE: 44010500 -123.614 41.1943 170.13 -106.493 -653.095 -276.378 145.883 -222.182 -577.389 PRESSAVG: 44010500 30.6879 51.7984 -14.3342 51.7984 16.316 -9.4016 -14.3342 -9.4016 -14.4482 GPRESSAVG: 44010500 29.1763 52.0675 -14.0494 52.355 15.8586 -10.0388 -14.2868 -8.72824 -14.4337 TIMING: 44010500 CPU: 49375.6, 0.00928997/step Wall: 49375.6, 0.00928997/step, 15.4562 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44010500 1974.3590 10468.1687 6908.4555 108.9060 -81253.4773 314.5251 0.0000 0.0000 24294.2999 -37184.7632 308.7351 -61479.0630 -37007.2880 310.9978 -450.0414 -451.3657 349349.9923 10.8519 10.2004 LDB: ============= START OF LOAD BALANCING ============== 49378 LDB: ============== END OF LOAD BALANCING =============== 49378 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49378 LDB: ============= START OF LOAD BALANCING ============== 49378.4 LDB: Largest compute 1338 load 0.045314 is 13.7% of average load 0.329908 LDB: Average compute 0.011244 is 3.4% of average load 0.329908 LDB: TIME 49378.4 LOAD: AVG 0.329908 MAX 0.352231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49378.4 LOAD: AVG 0.329908 MAX 0.352231 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49378.4 LOAD: AVG 0.329908 MAX 0.347483 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49378.4 LDB: =============== DONE WITH MIGRATION ================ 49378.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44011000 132.357 -14.0247 397.313 -14.0247 309.036 4.4184 397.313 4.4184 292.772 GPRESSURE: 44011000 297.874 56.5246 494.389 -1.20252 251.383 -32.4042 254.17 -2.37301 256.493 PRESSAVG: 44011000 -65.6886 35.2174 -14.254 35.2174 58.0672 -79.0722 -14.254 -79.0722 -1.06498 GPRESSAVG: 44011000 -65.2221 35.7023 -13.5257 34.39 57.0554 -79.1361 -15.0985 -79.7569 -0.2646 TIMING: 44011000 CPU: 49380.2, 0.00930755/step Wall: 49380.2, 0.00930755/step, 15.4841 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44011000 1841.9398 10341.6480 6875.8967 91.8265 -81327.7614 630.2596 0.0000 0.0000 24297.0859 -37249.1051 308.7705 -61546.1909 -37065.9178 309.9090 244.7217 268.5833 350302.2584 -2.8954 -2.8105 PRESSURE: 44011500 246.026 266.048 103.687 266.048 -453.305 -51.2894 103.687 -51.2894 -473.082 GPRESSURE: 44011500 170.38 231.601 -22.9793 120.648 -302.07 -42.2627 -24.497 205.812 -537.951 PRESSAVG: 44011500 -69.2579 -2.22641 25.6257 -2.22641 42.6708 0.998728 25.6257 0.998728 -15.1425 GPRESSAVG: 44011500 -70.3076 -2.43955 23.886 -2.5301 43.2981 2.02927 24.8401 1.50518 -13.21 TIMING: 44011500 CPU: 49384.8, 0.00920827/step Wall: 49384.8, 0.00920827/step, 15.3177 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44011500 1935.8645 10513.5143 6874.1841 79.5724 -81291.6702 617.0123 0.0000 0.0000 24514.9035 -36756.6192 311.5386 -61271.5226 -36577.0563 310.3085 -226.7873 -223.2139 350934.4282 -13.9099 -13.4065 PRESSURE: 44012000 567.367 -7.69126 -223.09 -7.69126 136.625 126.19 -223.09 126.19 473.344 GPRESSURE: 44012000 751.318 -90.8898 -249.483 1.32174 111.676 191.585 -186.872 159.937 326.66 PRESSAVG: 44012000 61.5808 8.79704 7.78512 8.79704 -71.8663 9.6747 7.78512 9.6747 9.93447 GPRESSAVG: 44012000 62.8767 7.52514 9.28189 8.29867 -72.1774 8.42315 9.88714 9.17435 10.1462 TIMING: 44012000 CPU: 49389.5, 0.00927341/step Wall: 49389.5, 0.00927341/step, 15.4248 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44012000 1838.7363 10538.5202 6827.0632 86.9085 -80978.5501 451.5786 0.0000 0.0000 24474.6378 -36761.1055 311.0269 -61235.7433 -36583.0553 312.3655 392.4452 396.5514 350570.6518 -0.1170 0.2818 LDB: ============= START OF LOAD BALANCING ============== 49392.9 LDB: ============== END OF LOAD BALANCING =============== 49392.9 LDB: =============== DONE WITH MIGRATION ================ 49392.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49393.2 LDB: Largest compute 732 load 0.044122 is 13.4% of average load 0.328275 LDB: Average compute 0.011203 is 3.4% of average load 0.328275 LDB: TIME 49393.2 LOAD: AVG 0.328275 MAX 0.350811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49393.2 LOAD: AVG 0.328275 MAX 0.350811 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49393.2 LOAD: AVG 0.328275 MAX 0.34599 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49393.2 LDB: =============== DONE WITH MIGRATION ================ 49393.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44012500 -139.488 57.1146 -336.994 57.1146 -737.802 -83.1656 -336.994 -83.1656 247.949 GPRESSURE: 44012500 -115.597 109.019 -444.231 50.9917 -645.716 -131.399 -294.542 -139.325 204.171 PRESSAVG: 44012500 50.789 4.3821 -21.6653 4.3821 -62.6956 16.5261 -21.6653 16.5261 9.90984 GPRESSAVG: 44012500 50.947 3.87303 -21.0396 5.10727 -61.2196 14.2337 -21.7223 15.9797 9.41359 TIMING: 44012500 CPU: 49394.1, 0.00931791/step Wall: 49394.1, 0.00931791/step, 15.4975 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44012500 1918.6992 10483.0026 6838.7160 98.3249 -80864.4270 379.6997 0.0000 0.0000 24610.3822 -36535.6025 312.7519 -61145.9847 -36345.1458 311.8912 -209.7802 -185.7142 350420.9385 -0.6656 -0.2863 PRESSURE: 44013000 -717.376 241.416 -202.11 241.416 253.903 -203.387 -202.11 -203.387 395.901 GPRESSURE: 44013000 -541.623 112.871 -184.018 246.499 239.954 -264.469 -272.244 -74.2246 299.078 PRESSAVG: 44013000 -41.4702 23.7058 -78.2377 23.7058 25.7298 -64.0294 -78.2377 -64.0294 8.33545 GPRESSAVG: 44013000 -39.1672 23.5014 -79.4804 24.522 25.6843 -63.0861 -79.6181 -64.571 7.17223 TIMING: 44013000 CPU: 49398.8, 0.00929738/step Wall: 49398.8, 0.00929738/step, 15.4621 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44013000 1915.7807 10427.2901 6909.6018 85.8333 -81090.0349 534.2360 0.0000 0.0000 24383.6688 -36833.6241 309.8708 -61217.2930 -36663.9226 311.5203 -22.5238 -0.8637 350617.9733 -2.4683 -2.1036 PRESSURE: 44013500 449.547 112.736 -6.61305 112.736 -340.891 81.3865 -6.61305 81.3865 53.614 GPRESSURE: 44013500 221.696 -39.5523 -238.812 217.029 -137.31 -62.3718 -12.1473 -85.5481 127.791 PRESSAVG: 44013500 -8.42613 -9.51639 -37.9391 -9.51639 59.9317 -28.6153 -37.9391 -28.6153 1.5185 GPRESSAVG: 44013500 -10.6629 -10.588 -38.7617 -10.0028 58.7715 -27.7026 -38.409 -26.8838 2.29739 TIMING: 44013500 CPU: 49403.4, 0.00931761/step Wall: 49403.4, 0.00931761/step, 15.4944 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44013500 1940.7631 10364.7101 6935.0415 96.0141 -81565.0577 702.0061 0.0000 0.0000 24485.8919 -37040.6310 311.1699 -61526.5229 -36869.2649 311.5079 54.0899 70.7255 349278.0649 17.6747 16.8020 LDB: ============= START OF LOAD BALANCING ============== 49407.8 LDB: ============== END OF LOAD BALANCING =============== 49407.8 LDB: =============== DONE WITH MIGRATION ================ 49407.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49408.1 LDB: Largest compute 454 load 0.041777 is 12.7% of average load 0.329161 LDB: Average compute 0.011214 is 3.4% of average load 0.329161 LDB: TIME 49408.1 LOAD: AVG 0.329161 MAX 0.353225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49408.1 LOAD: AVG 0.329161 MAX 0.353225 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49408.2 LOAD: AVG 0.329161 MAX 0.346996 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49408.2 LDB: =============== DONE WITH MIGRATION ================ 49408.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44014000 294.219 -107.15 118.661 -107.15 137.947 69.8801 118.661 69.8801 -214.523 GPRESSURE: 44014000 345.939 34.5065 -160.725 115.263 44.2426 138.101 299.985 -109.09 -91.7218 PRESSAVG: 44014000 44.8113 15.9986 8.75659 15.9986 -33.2688 -18.6676 8.75659 -18.6676 21.0906 GPRESSAVG: 44014000 46.64 17.1688 9.98258 15.3502 -31.9646 -17.5529 9.71573 -17.2871 21.0103 TIMING: 44014000 CPU: 49408.1, 0.00935598/step Wall: 49408.1, 0.00935598/step, 15.5569 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44014000 1936.0711 10436.7772 6813.7747 76.6871 -81359.6356 483.8809 0.0000 0.0000 24434.7073 -37177.7373 310.5194 -61612.4446 -36984.1354 310.4884 72.5477 99.4865 348928.3559 10.8777 11.8953 PRESSURE: 44014500 -587.203 -90.2262 -25.7666 -90.2262 -149.211 -202.626 -25.7666 -202.626 406.049 GPRESSURE: 44014500 -470.299 3.28259 -196.088 -140.689 -37.9778 -272.434 -39.9256 -301.358 261.665 PRESSAVG: 44014500 -35.8021 -32.4055 -24.0537 -32.4055 20.7303 -59.9914 -24.0537 -59.9914 16.5631 GPRESSAVG: 44014500 -36.2093 -31.6315 -23.2889 -32.1379 20.6234 -60.2656 -26.1345 -59.5987 16.8287 TIMING: 44014500 CPU: 49412.8, 0.00929145/step Wall: 49412.8, 0.00929145/step, 15.4483 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44014500 1934.7761 10581.3552 6881.8758 102.2894 -80980.3882 378.2986 0.0000 0.0000 24449.8484 -36651.9446 310.7119 -61101.7930 -36467.3037 311.9600 -110.1218 -82.2042 350168.8107 0.4971 0.4143 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: 44015000 -432.285 -263.147 -18.493 -263.147 101.163 7.08441 -18.493 7.08441 -456.275 GPRESSURE: 44015000 -330.376 -320.409 -174.754 -187.66 33.8516 -118.263 -113.27 204.231 -419.146 PRESSAVG: 44015000 -25.6888 6.11396 -6.27713 6.11396 38.4656 23.9712 -6.27713 23.9712 20.9115 GPRESSAVG: 44015000 -23.9642 7.42991 -7.7896 5.70189 36.5862 22.84 -6.72838 23.8169 21.2171 TIMING: 44015000 CPU: 49417.5, 0.00942937/step Wall: 49417.5, 0.00942937/step, 15.6763 hours remaining, 3907.785156 MB of memory 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 1923.0974 10510.9261 6862.4665 81.8045 -81337.0868 434.4141 0.0000 0.0000 24379.2794 -37145.0988 309.8151 -61524.3782 -36963.1484 311.3738 -262.4658 -238.5569 349455.9005 11.2294 11.2797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44015000 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 ============== 49423.1 LDB: Largest compute 3083 load 0.043377 is 13.2% of average load 0.328114 LDB: Average compute 0.011181 is 3.4% of average load 0.328114 LDB: TIME 49423.1 LOAD: AVG 0.328114 MAX 0.353186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49423.1 LOAD: AVG 0.328114 MAX 0.353186 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49423.1 LOAD: AVG 0.328114 MAX 0.345791 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49423.1 LDB: =============== DONE WITH MIGRATION ================ 49423.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44015500 314.283 -68.0456 107.059 -68.0456 -4.02018 284.145 107.059 284.145 230.25 GPRESSURE: 44015500 259.02 -14.1579 132.457 -133.87 122.769 318.793 53.8953 243.08 162.026 PRESSAVG: 44015500 6.38465 34.0908 75.2407 34.0908 -28.5827 -19.371 75.2407 -19.371 2.48763 GPRESSAVG: 44015500 5.77212 34.4172 76.5132 32.6546 -27.0829 -18.655 75.4426 -20.298 5.0541 TIMING: 44015500 CPU: 49422.2, 0.00936053/step Wall: 49422.2, 0.00936053/step, 15.5606 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44015500 1884.9962 10476.2280 6869.1332 84.9813 -81564.1792 775.6641 0.0000 0.0000 24416.0846 -37057.0918 310.2828 -61473.1764 -36872.4777 309.4083 180.1709 181.2717 350266.3086 -6.5702 -5.4189 PRESSURE: 44016000 214.867 51.027 420.192 51.027 -590.567 47.7471 420.192 47.7471 -422.352 GPRESSURE: 44016000 77.6381 69.9588 538.335 -78.2376 -535.176 76.517 223.742 62.9419 -257.129 PRESSAVG: 44016000 59.1324 16.1046 37.7312 16.1046 -26.5162 6.14829 37.7312 6.14829 28.7415 GPRESSAVG: 44016000 58.8013 15.2045 35.9701 16.6912 -26.0311 6.56227 35.6913 6.66481 28.6124 TIMING: 44016000 CPU: 49426.8, 0.0092693/step Wall: 49426.8, 0.0092693/step, 15.4076 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44016000 1941.2199 10403.9427 6861.1918 84.3575 -81106.3893 543.9295 0.0000 0.0000 24332.4685 -36939.2794 309.2202 -61271.7479 -36765.9518 310.7157 -266.0174 -238.2224 351231.3599 20.4526 20.4609 PRESSURE: 44016500 -782.251 163.313 -89.371 163.313 -574.95 -247.698 -89.371 -247.698 -33.46 GPRESSURE: 44016500 -617.251 203.73 59.2764 43.3058 -586.421 -60.3496 -235.898 -231.162 -126.772 PRESSAVG: 44016500 -3.74004 43.3419 14.3594 43.3419 16.0689 -65.4094 14.3594 -65.4094 -11.4203 GPRESSAVG: 44016500 -3.61625 41.9328 15.9123 43.1397 15.5193 -64.0514 17.9066 -65.5572 -11.2095 TIMING: 44016500 CPU: 49431.4, 0.00927253/step Wall: 49431.4, 0.00927253/step, 15.4117 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44016500 1930.7609 10477.1033 6850.9128 92.7295 -81138.7324 378.8991 0.0000 0.0000 24607.5101 -36800.8167 312.7154 -61408.3268 -36631.0068 311.6933 -463.5537 -443.4813 349912.5366 0.3029 0.2312 LDB: ============= START OF LOAD BALANCING ============== 49437.6 LDB: ============== END OF LOAD BALANCING =============== 49437.6 LDB: =============== DONE WITH MIGRATION ================ 49437.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49438 LDB: Largest compute 454 load 0.041590 is 12.7% of average load 0.328769 LDB: Average compute 0.011213 is 3.4% of average load 0.328769 LDB: TIME 49438 LOAD: AVG 0.328769 MAX 0.350637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49438 LOAD: AVG 0.328769 MAX 0.350637 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49438 LOAD: AVG 0.328769 MAX 0.346283 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49438 LDB: =============== DONE WITH MIGRATION ================ 49438 Info: useSync: 1 useProxySync: 0 PRESSURE: 44017000 142.659 -198.952 77.3518 -198.952 -203.59 82.2618 77.3518 82.2618 224.309 GPRESSURE: 44017000 257.707 -176.114 50.9842 67.2512 -267.188 178.808 -83.363 -65.2845 240.517 PRESSAVG: 44017000 39.1802 14.1473 90.9704 14.1473 -50.4506 -5.9053 90.9704 -5.9053 -17.4042 GPRESSAVG: 44017000 38.2346 13.9423 89.7983 12.3669 -49.1134 -7.34295 89.5769 -4.94267 -16.6085 TIMING: 44017000 CPU: 49436.1, 0.00931853/step Wall: 49436.1, 0.00931853/step, 15.4869 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44017000 1943.2455 10415.8487 6895.4983 73.9635 -81521.0380 731.2758 0.0000 0.0000 24345.6522 -37115.5541 309.3877 -61461.2062 -36941.2610 311.1173 54.4594 77.0120 350355.1638 -9.5582 -9.1624 PRESSURE: 44017500 -10.0527 -140.967 166.367 -140.967 0.229313 -376.935 166.367 -376.935 295.564 GPRESSURE: 44017500 43.7629 -26.2797 115.702 -48.4864 -39.9626 -468.298 205.238 -401.635 336.409 PRESSAVG: 44017500 32.0723 -25.8568 37.9957 -25.8568 -25.2752 -5.29017 37.9957 -5.29017 12.9489 GPRESSAVG: 44017500 32.6151 -23.9564 38.495 -25.8813 -24.6242 -7.25031 36.1176 -3.99021 12.5124 TIMING: 44017500 CPU: 49440.8, 0.00933087/step Wall: 49440.8, 0.00933087/step, 15.5061 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44017500 1901.5443 10339.5766 6869.1297 103.6016 -81420.1537 629.6613 0.0000 0.0000 24477.0253 -37099.6149 311.0572 -61576.6403 -36913.1386 310.2708 95.2470 113.4030 351012.8919 6.5820 6.8344 PRESSURE: 44018000 -4.61561 -74.737 166.151 -74.737 154.183 135.12 166.151 135.12 -9.63332 GPRESSURE: 44018000 -39.076 -75.8194 183.808 -26.1429 250.034 95.7979 127.545 95.8333 -43.489 PRESSAVG: 44018000 -1.00958 0.511966 -1.89667 0.511966 -7.43131 -52.1269 -1.89667 -52.1269 9.6864 GPRESSAVG: 44018000 -2.87387 0.336784 -3.5697 -0.310568 -6.58595 -51.4068 -1.24022 -53.3405 7.90381 TIMING: 44018000 CPU: 49445.4, 0.00927644/step Wall: 49445.4, 0.00927644/step, 15.4144 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44018000 1848.2964 10558.6426 6840.9679 80.6292 -81188.4648 454.0738 0.0000 0.0000 24288.6199 -37117.2349 308.6629 -61405.8548 -36938.9538 309.2329 46.6448 55.8229 350075.3679 0.4152 -0.5187 PRESSURE: 44018500 3.87855 34.9056 29.2008 34.9056 -72.84 7.86625 29.2008 7.86625 360.413 GPRESSURE: 44018500 58.3898 103.923 71.0536 66.6368 -97.3751 -12.0397 -101.383 35.1223 322.289 PRESSAVG: 44018500 16.5216 -40.8905 -12.1906 -40.8905 -38.7469 -42.8717 -12.1906 -42.8717 5.40862 GPRESSAVG: 44018500 16.2887 -39.915 -11.8952 -42.6701 -38.1907 -42.9023 -12.8505 -43.2276 4.06402 TIMING: 44018500 CPU: 49450, 0.00924601/step Wall: 49450, 0.00924602/step, 15.3625 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44018500 1855.4869 10367.7790 6920.2735 89.3587 -81180.8496 585.5020 0.0000 0.0000 24383.3413 -36979.1082 309.8667 -61362.4495 -36792.3750 310.1125 97.1506 94.4347 350466.5932 -5.6056 -5.9460 LDB: ============= START OF LOAD BALANCING ============== 49452.5 LDB: ============== END OF LOAD BALANCING =============== 49452.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49452.5 LDB: ============= START OF LOAD BALANCING ============== 49452.8 LDB: Largest compute 732 load 0.043463 is 13.2% of average load 0.329544 LDB: Average compute 0.011231 is 3.4% of average load 0.329544 LDB: TIME 49452.9 LOAD: AVG 0.329544 MAX 0.351203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49452.9 LOAD: AVG 0.329544 MAX 0.351203 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49452.9 LOAD: AVG 0.329544 MAX 0.347445 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49452.9 LDB: =============== DONE WITH MIGRATION ================ 49452.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44019000 -270.158 -162.315 250.086 -162.315 -386.637 -282.404 250.086 -282.404 -355.306 GPRESSURE: 44019000 -326.775 34.3515 202.035 -98.0736 -229.903 -293.511 197.185 -201.353 -450.026 PRESSAVG: 44019000 2.99483 -27.3 80.8415 -27.3 -27.3192 -3.41576 80.8415 -3.41576 -34.6659 GPRESSAVG: 44019000 3.13858 -28.4744 84.5164 -25.6811 -26.0317 -3.18064 78.725 -4.69305 -35.2103 TIMING: 44019000 CPU: 49454.7, 0.0094006/step Wall: 49454.7, 0.0094006/step, 15.618 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44019000 1969.9555 10346.5081 6833.6496 81.5020 -81281.7929 403.0773 0.0000 0.0000 24537.7180 -37109.3824 311.8285 -61647.1004 -36922.9975 310.3328 -337.3673 -335.5680 351320.2257 -19.6634 -19.3678 PRESSURE: 44019500 184.866 -128.806 -41.6066 -128.806 -57.7189 -375.75 -41.6066 -375.75 38.5953 GPRESSURE: 44019500 137.409 -93.7753 -32.1025 -44.7262 44.8609 -228.101 -113.835 -297.507 -8.28687 PRESSAVG: 44019500 21.3889 -26.0384 -17.1672 -26.0384 -16.3138 -28.1951 -17.1672 -28.1951 -3.41798 GPRESSAVG: 44019500 20.8999 -23.6743 -18.3848 -26.3763 -15.3724 -26.5966 -14.4124 -28.5499 -3.41891 TIMING: 44019500 CPU: 49459.4, 0.00936576/step Wall: 49459.4, 0.00936576/step, 15.5589 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44019500 1883.5233 10412.5810 6854.0336 95.2556 -81383.6265 518.5561 0.0000 0.0000 24450.9996 -37168.6774 310.7265 -61619.6769 -36984.0194 309.4054 55.2476 57.9942 349140.6271 0.5524 0.7029 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 267.215 391.953 -36.9657 391.953 561.399 -363.879 -36.9657 -363.879 179.254 GPRESSURE: 44020000 336.148 367.778 -160.962 496.195 589.058 -359.651 -42.3248 -355.87 172.105 PRESSAVG: 44020000 14.4622 -30.3897 -24.966 -30.3897 -0.341884 -51.9318 -24.966 -51.9318 -5.27829 GPRESSAVG: 44020000 15.1451 -28.9633 -25.6947 -30.0059 -1.86269 -52.8797 -26.5997 -51.7732 -6.0936 TIMING: 44020000 CPU: 49464.1, 0.00935407/step Wall: 49464.1, 0.00935407/step, 15.5382 hours remaining, 3907.785156 MB of memory 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 1847.7664 10452.0086 6881.6201 91.9357 -81502.3818 686.1708 0.0000 0.0000 24496.5370 -37046.3431 311.3052 -61542.8801 -36866.6445 310.7073 335.9561 365.7703 347796.0651 2.9473 2.3963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44020000 LDB: ============= START OF LOAD BALANCING ============== 49467.5 LDB: ============== END OF LOAD BALANCING =============== 49467.5 LDB: =============== DONE WITH MIGRATION ================ 49467.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49467.8 LDB: Largest compute 3083 load 0.044510 is 13.5% of average load 0.328686 LDB: Average compute 0.011228 is 3.4% of average load 0.328686 LDB: TIME 49467.8 LOAD: AVG 0.328686 MAX 0.353497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49467.8 LOAD: AVG 0.328686 MAX 0.353497 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49467.9 LOAD: AVG 0.328686 MAX 0.346236 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49467.9 LDB: =============== DONE WITH MIGRATION ================ 49467.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44020500 -54.6848 -154.177 -16.0603 -154.177 117.488 -67.8153 -16.0603 -67.8153 -81.0338 GPRESSURE: 44020500 -107.128 -141.218 -16.0835 6.41471 145.602 134.043 132.989 19.6425 33.0363 PRESSAVG: 44020500 9.40458 13.6183 20.8114 13.6183 7.659 7.5335 20.8114 7.5335 -29.9023 GPRESSAVG: 44020500 11.4941 12.6373 20.3638 13.2837 6.7971 8.58387 23.6927 9.90298 -29.6594 TIMING: 44020500 CPU: 49468.7, 0.0093377/step Wall: 49468.7, 0.0093377/step, 15.5097 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44020500 1887.0565 10392.0002 6895.9483 87.5733 -81343.7303 455.8266 0.0000 0.0000 24602.8974 -37022.4281 312.6568 -61625.3255 -36844.3867 310.7009 -6.0770 23.8369 349876.6892 -4.2796 -3.7894 PRESSURE: 44021000 -95.2054 159.698 3.7342 159.698 -146.858 -164.819 3.7342 -164.819 -236.546 GPRESSURE: 44021000 -78.864 203.548 29.0713 56.8836 -49.5064 -166.98 200.46 -195.014 -267.551 PRESSAVG: 44021000 69.9327 -23.9539 27.3117 -23.9539 -7.43155 -7.14878 27.3117 -7.14878 -14.612 GPRESSAVG: 44021000 68.7821 -24.5326 27.1887 -26.1054 -7.46112 -5.26479 28.0492 -8.1352 -13.9031 TIMING: 44021000 CPU: 49473.4, 0.00931077/step Wall: 49473.4, 0.00931077/step, 15.4636 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44021000 1866.9342 10437.9427 6850.1066 91.2951 -81040.8118 385.5449 0.0000 0.0000 24423.4582 -36985.5301 310.3765 -61408.9882 -36815.8002 310.5182 -159.5365 -131.9737 348628.3664 15.9630 15.8060 PRESSURE: 44021500 160.088 260.088 -53.4085 260.088 94.9726 -118.982 -53.4085 -118.982 616.383 GPRESSURE: 44021500 192.295 197.636 -39.5923 247.39 165.547 35.2165 132.704 58.4328 564.576 PRESSAVG: 44021500 25.903 32.4183 -6.12881 32.4183 -29.4047 38.7237 -6.12881 38.7237 42.7496 GPRESSAVG: 44021500 24.59 32.7648 -4.48088 32.2768 -29.0162 38.045 -6.46723 38.7571 43.2684 TIMING: 44021500 CPU: 49478.1, 0.0093252/step Wall: 49478.1, 0.0093252/step, 15.4863 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44021500 1857.3945 10473.8888 6828.0408 90.7312 -81404.8617 667.8724 0.0000 0.0000 24520.3816 -36966.5525 311.6082 -61486.9341 -36781.6232 310.9307 290.4811 307.4724 349809.2701 13.0826 12.9474 LDB: ============= START OF LOAD BALANCING ============== 49482.4 LDB: ============== END OF LOAD BALANCING =============== 49482.4 LDB: =============== DONE WITH MIGRATION ================ 49482.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49482.7 LDB: Largest compute 454 load 0.045290 is 13.8% of average load 0.328490 LDB: Average compute 0.011195 is 3.4% of average load 0.328490 LDB: TIME 49482.7 LOAD: AVG 0.32849 MAX 0.354913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49482.8 LOAD: AVG 0.32849 MAX 0.354913 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49482.8 LOAD: AVG 0.32849 MAX 0.346131 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49482.8 LDB: =============== DONE WITH MIGRATION ================ 49482.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44022000 450.962 -253.006 -382.317 -253.006 531.184 -215.614 -382.317 -215.614 622.277 GPRESSURE: 44022000 467.883 -194.136 -252.277 -281.606 514.729 -197.093 -301.907 -213.306 681.662 PRESSAVG: 44022000 22.693 -5.21727 -12.2342 -5.21727 -8.85718 21.1028 -12.2342 21.1028 12.5982 GPRESSAVG: 44022000 20.2114 -4.21972 -10.5142 -5.39476 -8.03441 20.7251 -12.0264 19.9299 11.8352 TIMING: 44022000 CPU: 49482.7, 0.00931445/step Wall: 49482.7, 0.00931445/step, 15.4672 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44022000 1866.4379 10434.8607 6887.9475 100.2944 -81587.8655 768.2213 0.0000 0.0000 24620.2908 -36909.8129 312.8779 -61530.1037 -36735.1374 311.1086 534.8076 554.7580 349035.4632 8.8113 8.0041 PRESSURE: 44022500 -13.8888 -55.0045 -326.502 -55.0045 85.2088 -168.755 -326.502 -168.755 66.9469 GPRESSURE: 44022500 83.5637 -90.4558 -322.295 34.8695 40.9191 -178.62 -231.121 -96.806 89.1874 PRESSAVG: 44022500 14.5017 -29.0759 36.374 -29.0759 -37.2013 9.24302 36.374 9.24302 -23.0157 GPRESSAVG: 44022500 16.9794 -31.4382 35.102 -27.9764 -35.1421 8.8686 35.1334 9.48758 -23.9055 TIMING: 44022500 CPU: 49487.4, 0.00928025/step Wall: 49487.4, 0.00928025/step, 15.4091 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44022500 1934.0299 10523.8816 6889.7179 86.3347 -81388.2697 633.8484 0.0000 0.0000 24590.0090 -36730.4482 312.4930 -61320.4572 -36550.5156 311.4868 46.0890 71.2234 349246.8830 -15.2384 -14.0227 PRESSURE: 44023000 662.422 -222.715 394.819 -222.715 272.125 190.074 394.819 190.074 -313.991 GPRESSURE: 44023000 542.834 -178.835 284.52 -138.427 326.076 -86.9279 485.564 -92.4723 -278.782 PRESSAVG: 44023000 -34.1064 -24.9904 -2.28212 -24.9904 4.04287 53.6526 -2.28212 53.6526 9.4506 GPRESSAVG: 44023000 -34.6233 -25.4635 -1.532 -26.4347 5.14068 52.349 -2.99993 52.2704 8.43931 TIMING: 44023000 CPU: 49492, 0.00928448/step Wall: 49492, 0.00928448/step, 15.4148 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44023000 1934.6866 10435.2136 6895.4749 97.6924 -81311.5561 475.3944 0.0000 0.0000 24537.9399 -36935.1543 311.8313 -61473.0942 -36754.5716 312.0372 206.8523 196.7095 348711.4642 -6.8710 -7.0144 LDB: ============= START OF LOAD BALANCING ============== 49497.2 LDB: ============== END OF LOAD BALANCING =============== 49497.2 LDB: =============== DONE WITH MIGRATION ================ 49497.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49497.6 LDB: Largest compute 732 load 0.044531 is 13.5% of average load 0.329813 LDB: Average compute 0.011237 is 3.4% of average load 0.329813 LDB: TIME 49497.6 LOAD: AVG 0.329813 MAX 0.354641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49497.6 LOAD: AVG 0.329813 MAX 0.354641 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49497.6 LOAD: AVG 0.329813 MAX 0.347353 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49497.6 LDB: =============== DONE WITH MIGRATION ================ 49497.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44023500 243.258 -201.314 41.6003 -201.314 98.1009 -0.887816 41.6003 -0.887816 540.705 GPRESSURE: 44023500 329.606 -123.091 -12.5963 -250.232 96.3301 101.63 188.939 -66.6005 485.032 PRESSAVG: 44023500 -80.6309 -35.7655 7.20514 -35.7655 45.5394 -6.43986 7.20514 -6.43986 18.2166 GPRESSAVG: 44023500 -81.5135 -37.981 7.60845 -34.4676 45.0053 -6.91791 7.06502 -4.23835 18.645 TIMING: 44023500 CPU: 49496.6, 0.00926109/step Wall: 49496.6, 0.00926109/step, 15.3747 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44023500 1899.9901 10435.2306 6878.5273 101.3042 -81567.9737 695.8080 0.0000 0.0000 24465.3242 -37091.7893 310.9085 -61557.1135 -36912.2518 311.0308 294.0216 303.6561 350377.2631 -5.6250 -5.9544 PRESSURE: 44024000 91.6027 -50.5025 -84.1446 -50.5025 128.969 140.944 -84.1446 140.944 -144.031 GPRESSURE: 44024000 101.171 -125.035 73.8528 -41.8342 74.19 157.807 -64.3442 177.102 11.0184 PRESSAVG: 44024000 13.1118 42.2419 6.29469 42.2419 -18.5977 -5.81925 6.29469 -5.81925 -25.2943 GPRESSAVG: 44024000 12.4042 42.2117 5.80014 40.431 -19.1199 -8.46605 6.49995 -3.93142 -27.4117 TIMING: 44024000 CPU: 49501.3, 0.00926822/step Wall: 49501.3, 0.00926822/step, 15.3853 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44024000 1912.6605 10605.0902 6881.6489 94.5596 -81395.8536 462.2140 0.0000 0.0000 24347.4569 -37092.2235 309.4107 -61439.6804 -36918.8463 310.5809 25.5137 62.1266 348787.3006 -10.2600 -11.3758 PRESSURE: 44024500 40.3391 9.75335 29.7169 9.75335 -346.951 -17.7709 29.7169 -17.7709 -109.533 GPRESSURE: 44024500 -62.11 57.2763 254.142 115.914 -324.933 10.7699 -89.3192 -64.3398 -43.6385 PRESSAVG: 44024500 28.0087 -3.72686 -8.71052 -3.72686 -8.52089 18.9838 -8.71052 18.9838 -5.03121 GPRESSAVG: 44024500 26.0393 -4.23025 -8.19338 -4.74246 -9.06903 19.1761 -9.33021 17.1926 -4.15612 TIMING: 44024500 CPU: 49505.9, 0.00928399/step Wall: 49505.9, 0.00928399/step, 15.4101 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44024500 1934.8291 10406.3112 6877.6282 102.9308 -81370.8771 404.1622 0.0000 0.0000 24253.9366 -37391.0790 308.2222 -61645.0157 -37219.4717 309.7851 -138.7148 -143.5604 348895.2300 4.8189 4.2714 LDB: ============= START OF LOAD BALANCING ============== 49512.1 LDB: ============== END OF LOAD BALANCING =============== 49512.1 LDB: =============== DONE WITH MIGRATION ================ 49512.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49512.5 LDB: Largest compute 732 load 0.044225 is 13.4% of average load 0.329675 LDB: Average compute 0.011217 is 3.4% of average load 0.329675 LDB: TIME 49512.5 LOAD: AVG 0.329675 MAX 0.359584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49512.5 LOAD: AVG 0.329675 MAX 0.359584 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49512.5 LOAD: AVG 0.329675 MAX 0.347267 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49512.5 LDB: =============== DONE WITH MIGRATION ================ 49512.5 Info: useSync: 1 useProxySync: 0 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 327.586 146.903 55.2989 146.903 158.468 -154.271 55.2989 -154.271 95.6806 GPRESSURE: 44025000 316.045 247.639 -142.075 -39.3685 357.754 -374.906 102.277 -21.9356 -29.1348 PRESSAVG: 44025000 9.31265 -13.3527 47.5224 -13.3527 -29.2704 -8.4738 47.5224 -8.4738 14.2793 GPRESSAVG: 44025000 8.41582 -16.114 47.8068 -12.2054 -28.5759 -7.54734 44.6217 -6.56208 15.1794 TIMING: 44025000 CPU: 49510.6, 0.00935656/step Wall: 49510.6, 0.00935656/step, 15.5293 hours remaining, 3907.785156 MB of memory 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 1935.3452 10433.8938 6851.3718 95.7710 -81314.5472 587.5420 0.0000 0.0000 24230.1103 -37180.5132 307.9194 -61410.6234 -36996.0540 308.7832 193.9116 214.8880 350121.0814 -1.8928 -1.6602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44025000 PRESSURE: 44025500 -406.272 196.875 118.52 196.875 -45.389 254.528 118.52 254.528 -715.372 GPRESSURE: 44025500 -536.799 292.49 -88.5986 194.829 104.857 125.831 81.4352 348.133 -602.859 PRESSAVG: 44025500 -25.1225 27.8669 22.0364 27.8669 -17.5431 17.37 22.0364 17.37 -2.03339 GPRESSAVG: 44025500 -23.0959 25.8539 23.0319 26.8515 -16.9807 18.3665 21.3438 16.5497 -2.49178 TIMING: 44025500 CPU: 49515.2, 0.00930747/step Wall: 49515.2, 0.00930747/step, 15.4465 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44025500 1924.0479 10493.4988 6858.8894 95.2767 -81423.5858 558.6642 0.0000 0.0000 24459.8813 -37033.3276 310.8394 -61493.2088 -36852.9178 310.7230 -389.0110 -344.9337 350632.9921 -14.8997 -14.1894 PRESSURE: 44026000 -550.454 -347.78 117.02 -347.78 -420.065 167.052 117.02 167.052 13.9563 GPRESSURE: 44026000 -451.663 -358.657 1.10675 -328.1 -370.097 36.4589 92.0395 171.333 0.038933 PRESSAVG: 44026000 -21.7676 51.8996 2.54952 51.8996 -5.70052 -20.9378 2.54952 -20.9378 23.0603 GPRESSAVG: 44026000 -21.9646 52.1225 2.98066 52.8498 -5.93351 -19.4095 1.49121 -22.8436 22.3628 TIMING: 44026000 CPU: 49519.9, 0.00928521/step Wall: 49519.9, 0.00928521/step, 15.4083 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44026000 1944.5490 10509.0148 6856.4137 105.0251 -81272.5774 370.2889 0.0000 0.0000 24335.8068 -37151.4790 309.2626 -61487.2858 -36969.8908 309.2593 -318.8542 -273.9072 350080.2661 -1.4693 -1.8451 PRESSURE: 44026500 7.8935 269.785 99.0138 269.785 -124.534 -61.3713 99.0138 -61.3713 -104.154 GPRESSURE: 44026500 21.9172 250.762 121.933 228.154 -97.603 -103.821 135.503 284.495 -37.7618 PRESSAVG: 44026500 -60.7081 29.836 -5.44161 29.836 59.1857 7.47197 -5.44161 7.47197 18.9222 GPRESSAVG: 44026500 -59.3267 27.2314 -5.18666 29.1295 60.0548 6.57809 -2.63744 11.1576 19.0138 TIMING: 44026500 CPU: 49524.6, 0.00936928/step Wall: 49524.6, 0.00936928/step, 15.5465 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44026500 1909.3799 10496.6098 6878.6025 84.4098 -81402.8589 531.8603 0.0000 0.0000 24444.3445 -37057.6521 310.6419 -61501.9966 -36884.1728 310.7083 -73.5983 -37.8159 349304.2523 5.7999 6.5806 LDB: ============= START OF LOAD BALANCING ============== 49527 LDB: ============== END OF LOAD BALANCING =============== 49527 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49527 LDB: ============= START OF LOAD BALANCING ============== 49527.4 LDB: Largest compute 3084 load 0.044818 is 13.6% of average load 0.328951 LDB: Average compute 0.011233 is 3.4% of average load 0.328951 LDB: TIME 49527.4 LOAD: AVG 0.328951 MAX 0.361072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49527.4 LOAD: AVG 0.328951 MAX 0.361072 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49527.4 LOAD: AVG 0.328951 MAX 0.346345 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49527.4 LDB: =============== DONE WITH MIGRATION ================ 49527.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44027000 115.542 -266.283 236.382 -266.283 -202.957 -261.026 236.382 -261.026 340.938 GPRESSURE: 44027000 25.6797 -249.477 167.682 -166.091 -201.08 -384.508 314.577 -217.16 481.586 PRESSAVG: 44027000 -24.5374 53.9854 34.3984 53.9854 35.3494 -33.2523 34.3984 -33.2523 -19.9376 GPRESSAVG: 44027000 -24.2962 55.5448 34.4655 52.9957 34.8434 -30.98 33.0833 -35.1869 -19.6187 TIMING: 44027000 CPU: 49529.2, 0.00930287/step Wall: 49529.2, 0.00930287/step, 15.435 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44027000 1941.3364 10441.0686 6856.2806 90.9238 -81272.3613 428.6695 0.0000 0.0000 24513.2860 -37000.7964 311.5180 -61514.0823 -36824.3951 310.5992 84.5078 102.0617 350586.6345 -3.0419 -3.0238 PRESSURE: 44027500 -93.4675 48.1981 222.639 48.1981 -18.4764 523.677 222.639 523.677 17.2982 GPRESSURE: 44027500 -19.4103 -76.2495 329.484 3.6768 -9.75312 476.689 201.151 252.527 -5.2339 PRESSAVG: 44027500 -13.6674 -14.9743 46.5771 -14.9743 0.359422 -43.5479 46.5771 -43.5479 -5.23901 GPRESSAVG: 44027500 -14.0275 -14.8089 47.1414 -15.2611 0.926186 -44.2172 46.7865 -42.5615 -5.26964 TIMING: 44027500 CPU: 49533.9, 0.00927093/step Wall: 49533.9, 0.00927093/step, 15.3807 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44027500 1849.7905 10434.1818 6876.5417 96.0695 -81515.2703 724.9665 0.0000 0.0000 24551.7922 -36981.9281 312.0074 -61533.7204 -36804.4618 310.0843 -31.5486 -11.4658 350648.4495 -6.1823 -6.1236 PRESSURE: 44028000 -119.222 239.154 255.205 239.154 72.8995 59.9587 255.205 59.9587 -110.16 GPRESSURE: 44028000 5.86979 392.469 175.024 175.171 39.9498 15.1489 242.722 197.268 -174.593 PRESSAVG: 44028000 -75.6946 11.4704 44.1783 11.4704 101.125 -27.4441 44.1783 -27.4441 -17.8424 GPRESSAVG: 44028000 -75.1282 11.9152 44.0146 12.7457 101.369 -28.7252 45.1146 -27.3965 -19.1888 TIMING: 44028000 CPU: 49538.5, 0.00923116/step Wall: 49538.5, 0.00923116/step, 15.3135 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44028000 1924.9946 10464.2995 6813.7320 93.7242 -81795.4735 896.7901 0.0000 0.0000 24507.0301 -37094.9030 311.4385 -61601.9332 -36917.1377 310.8588 -52.1610 -42.9243 350642.0082 2.5292 2.3505 LDB: ============= START OF LOAD BALANCING ============== 49541.9 LDB: ============== END OF LOAD BALANCING =============== 49541.9 LDB: =============== DONE WITH MIGRATION ================ 49541.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49542.2 LDB: Largest compute 454 load 0.044555 is 13.5% of average load 0.329483 LDB: Average compute 0.011211 is 3.4% of average load 0.329483 LDB: TIME 49542.2 LOAD: AVG 0.329483 MAX 0.351823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49542.2 LOAD: AVG 0.329483 MAX 0.351823 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49542.2 LOAD: AVG 0.329483 MAX 0.34692 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49542.2 LDB: =============== DONE WITH MIGRATION ================ 49542.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44028500 -3.63152 134.136 -219.345 134.136 206.004 74.643 -219.345 74.643 -288.3 GPRESSURE: 44028500 -50.4867 82.7183 -152.094 57.8913 274.019 58.3903 -346.861 -13.8227 -228.658 PRESSAVG: 44028500 52.6513 29.5843 -2.8038 29.5843 -3.85291 -10.969 -2.8038 -10.969 -7.32992 GPRESSAVG: 44028500 53.7578 27.3677 -5.22583 31.2793 -3.80671 -10.11 -1.35486 -11.1937 -7.70807 TIMING: 44028500 CPU: 49543.1, 0.00931132/step Wall: 49543.1, 0.00931132/step, 15.4451 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44028500 1895.8576 10482.3421 6923.6360 100.9325 -81511.7177 796.2048 0.0000 0.0000 24642.7130 -36670.0317 313.1628 -61312.7447 -36488.6536 310.6041 -28.6424 -1.7087 350317.7168 13.8228 14.0810 PRESSURE: 44029000 247.078 78.8343 -9.77665 78.8343 -300.601 139.896 -9.77665 139.896 -31.9639 GPRESSURE: 44029000 217.426 132.682 -209.763 78.0344 -190.201 -23.8758 -11.3722 287.665 -19.1451 PRESSAVG: 44029000 -5.33593 8.53098 9.12358 8.53098 -24.873 -38.1505 9.12358 -38.1505 -3.87266 GPRESSAVG: 44029000 -4.83979 6.65359 10.131 9.2888 -26.0674 -39.7553 6.74882 -35.3726 -5.14184 TIMING: 44029000 CPU: 49547.8, 0.0092546/step Wall: 49547.8, 0.0092546/step, 15.3498 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44029000 1905.4891 10498.7339 6821.2686 98.3101 -81020.8538 423.4547 0.0000 0.0000 24412.4750 -36861.1224 310.2369 -61273.5974 -36685.5792 311.5266 -28.4958 2.6931 349507.2023 -11.3605 -12.0163 PRESSURE: 44029500 -72.7678 6.61751 -293.183 6.61751 -426.328 247.274 -293.183 247.274 246.212 GPRESSURE: 44029500 -46.0439 -16.4823 -260.956 95.4999 -448.382 334.823 -314.556 245.839 272.462 PRESSAVG: 44029500 -11.5903 10.5396 66.5942 10.5396 18.1554 45.6444 66.5942 45.6444 -28.9124 GPRESSAVG: 44029500 -12.343 9.55773 66.8772 12.6115 17.1461 47.451 66.1457 43.9414 -28.7683 TIMING: 44029500 CPU: 49552.4, 0.00927925/step Wall: 49552.4, 0.00927925/step, 15.3894 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44029500 1893.2774 10469.1390 6904.2398 77.9886 -81514.0444 706.3115 0.0000 0.0000 24682.3755 -36780.7126 313.6668 -61463.0880 -36603.0321 311.5404 -84.2947 -73.9882 350695.7105 -7.4491 -7.9884 LDB: ============= START OF LOAD BALANCING ============== 49556.7 LDB: ============== END OF LOAD BALANCING =============== 49556.7 LDB: =============== DONE WITH MIGRATION ================ 49556.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49557.1 LDB: Largest compute 3084 load 0.044038 is 13.4% of average load 0.328861 LDB: Average compute 0.011232 is 3.4% of average load 0.328861 LDB: TIME 49557.1 LOAD: AVG 0.328861 MAX 0.356319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49557.1 LOAD: AVG 0.328861 MAX 0.356319 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49557.1 LOAD: AVG 0.328861 MAX 0.346598 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49557.1 LDB: =============== DONE WITH MIGRATION ================ 49557.1 Info: useSync: 1 useProxySync: 0 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 172.461 65.55 153.525 65.55 606.276 56.584 153.525 56.584 96.4489 GPRESSURE: 44030000 250.098 -25.7341 16.0153 49.1022 694.804 157.356 123.151 171.339 6.97247 PRESSAVG: 44030000 37.8303 10.0746 -50.1072 10.0746 -22.3446 17.1296 -50.1072 17.1296 -5.17994 GPRESSAVG: 44030000 39.7601 12.6676 -51.0608 11.5902 -22.3964 17.462 -49.1426 18.4788 -4.27298 TIMING: 44030000 CPU: 49557.1, 0.00934792/step Wall: 49557.1, 0.00934792/step, 15.502 hours remaining, 3907.785156 MB of memory 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 1886.3455 10437.9250 6872.9848 98.5567 -81198.9788 520.7525 0.0000 0.0000 24381.6776 -37000.7365 309.8455 -61382.4141 -36831.6192 311.5038 291.7286 317.2916 349542.5217 3.4352 4.3636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44030000 PRESSURE: 44030500 12.3193 175.244 267.209 175.244 465.071 -115.385 267.209 -115.385 215.523 GPRESSURE: 44030500 175.201 248.425 271.446 223.791 366.029 11.7312 230.501 -217.996 206.359 PRESSAVG: 44030500 104.627 4.20744 -16.9581 4.20744 -62.5265 2.63958 -16.9581 2.63958 2.46481 GPRESSAVG: 44030500 106.421 3.98869 -15.6671 5.77119 -61.3158 2.19698 -18.1959 3.11542 3.45489 TIMING: 44030500 CPU: 49561.7, 0.00921214/step Wall: 49561.7, 0.00921214/step, 15.2755 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44030500 1916.7383 10499.0851 6854.5262 96.0164 -81586.1186 666.9521 0.0000 0.0000 24480.8132 -37071.9873 311.1054 -61552.8005 -36900.9841 310.1078 230.9712 249.1965 351289.4608 14.8551 16.1866 PRESSURE: 44031000 42.8926 -28.7577 -327.625 -28.7577 -646.303 -125.426 -327.625 -125.426 -381.574 GPRESSURE: 44031000 51.7958 62.7198 -205.326 145.093 -466.207 -73.9361 -185.481 203.717 -449.869 PRESSAVG: 44031000 27.0611 24.3568 7.94533 24.3568 -35.8502 -17.0662 7.94533 -17.0662 12.5157 GPRESSAVG: 44031000 26.3694 24.7503 7.68573 25.1532 -35.0666 -17.9432 8.48598 -18.117 12.0427 TIMING: 44031000 CPU: 49566.3, 0.00924711/step Wall: 49566.3, 0.00924711/step, 15.3322 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44031000 1892.5095 10494.2333 6846.0415 80.9368 -81185.7045 564.9129 0.0000 0.0000 24311.1230 -36995.9475 308.9489 -61307.0705 -36812.0991 310.6135 -328.3283 -288.0933 350689.7344 1.2422 1.1152 LDB: ============= START OF LOAD BALANCING ============== 49571.5 LDB: ============== END OF LOAD BALANCING =============== 49571.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49571.5 LDB: ============= START OF LOAD BALANCING ============== 49571.9 LDB: Largest compute 3083 load 0.043013 is 13.0% of average load 0.329602 LDB: Average compute 0.011234 is 3.4% of average load 0.329602 LDB: TIME 49571.9 LOAD: AVG 0.329602 MAX 0.352306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49571.9 LOAD: AVG 0.329602 MAX 0.352306 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49571.9 LOAD: AVG 0.329602 MAX 0.347275 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49571.9 LDB: =============== DONE WITH MIGRATION ================ 49571.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44031500 251.324 -117.209 171.146 -117.209 676.343 -36.4181 171.146 -36.4181 -65.8281 GPRESSURE: 44031500 208.132 -135.571 198.07 -17.3926 537.85 -111.845 -49.3332 62.091 118.382 PRESSAVG: 44031500 15.4228 4.6946 -44.3983 4.6946 -13.371 -51.1967 -44.3983 -51.1967 -0.529659 GPRESSAVG: 44031500 16.6857 3.86704 -44.6091 5.83809 -14.2251 -51.3007 -42.0839 -50.4136 -0.51878 TIMING: 44031500 CPU: 49570.9, 0.00928754/step Wall: 49570.9, 0.00928754/step, 15.398 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44031500 1931.9497 10509.0455 6917.7727 82.8233 -81304.9896 622.1526 0.0000 0.0000 24474.2084 -36767.0373 311.0214 -61241.2457 -36583.9993 311.5518 287.2798 288.1213 348906.0075 0.5074 0.6473 PRESSURE: 44032000 -68.8682 185.578 -93.5143 185.578 -251.232 -209.75 -93.5143 -209.75 -285.744 GPRESSURE: 44032000 -151.674 20.1606 -63.2944 182.058 -235.254 -196.578 -31.1082 -216.667 -193.188 PRESSAVG: 44032000 -8.75177 -0.247542 32.0574 -0.247542 -49.571 -7.10617 32.0574 -7.10617 4.83508 GPRESSAVG: 44032000 -7.85587 -0.482696 32.8521 -0.155022 -49.181 -5.71931 31.9107 -9.12726 3.712 TIMING: 44032000 CPU: 49575.6, 0.00928644/step Wall: 49575.6, 0.00928644/step, 15.3948 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44032000 1920.5085 10523.4946 6860.9559 88.8038 -81239.0842 445.0753 0.0000 0.0000 24505.4325 -36894.8136 311.4182 -61400.2461 -36712.7922 311.4913 -201.9482 -193.3723 349380.0419 -17.8292 -17.7749 PRESSURE: 44032500 118.309 299.105 107.464 299.105 -112.182 22.7629 107.464 22.7629 -6.83306 GPRESSURE: 44032500 127.153 130.915 50.7138 213.16 -114.869 -48.7311 114.91 -65.4333 72.4888 PRESSAVG: 44032500 -15.3081 34.2817 47.3379 34.2817 -40.9041 -63.9013 47.3379 -63.9013 3.91681 GPRESSAVG: 44032500 -14.8505 34.8967 47.3537 33.1954 -41.0858 -64.4285 46.9907 -62.4249 3.9223 TIMING: 44032500 CPU: 49580.2, 0.00930872/step Wall: 49580.2, 0.00930872/step, 15.4305 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44032500 1944.3072 10473.5801 6811.7818 99.9698 -81359.3242 614.5681 0.0000 0.0000 24369.1942 -37045.9230 309.6869 -61415.1172 -36866.9897 311.6940 -0.2352 28.2578 349263.0841 -17.4318 -17.3380 LDB: ============= START OF LOAD BALANCING ============== 49586.4 LDB: ============== END OF LOAD BALANCING =============== 49586.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49586.4 LDB: ============= START OF LOAD BALANCING ============== 49586.8 LDB: Largest compute 1404 load 0.041399 is 12.6% of average load 0.328671 LDB: Average compute 0.011218 is 3.4% of average load 0.328671 LDB: TIME 49586.8 LOAD: AVG 0.328671 MAX 0.349783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49586.8 LOAD: AVG 0.328671 MAX 0.349783 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49586.8 LOAD: AVG 0.328671 MAX 0.346457 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49586.8 LDB: =============== DONE WITH MIGRATION ================ 49586.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44033000 -568.836 72.3755 118.246 72.3755 266.44 -327.229 118.246 -327.229 77.5937 GPRESSURE: 44033000 -444.28 160.165 173.378 217.377 257.796 -149.827 190.558 -200.618 49.9896 PRESSAVG: 44033000 -17.2205 13.935 -16.2698 13.935 7.46581 -40.3428 -16.2698 -40.3428 37.7515 GPRESSAVG: 44033000 -18.6383 13.6654 -15.4727 15.1361 5.10933 -40.7178 -15.1122 -40.7375 38.2896 TIMING: 44033000 CPU: 49584.9, 0.00930663/step Wall: 49584.9, 0.00930663/step, 15.4257 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44033000 1981.9732 10339.8537 6826.5605 105.7647 -81274.4014 496.2074 0.0000 0.0000 24500.1916 -37023.8503 311.3516 -61524.0419 -36847.1517 310.3529 -74.9342 -45.4982 350208.6388 9.3322 8.2535 PRESSURE: 44033500 -34.7918 -67.7167 -133.746 -67.7167 55.4329 -19.1079 -133.746 -19.1079 -112.68 GPRESSURE: 44033500 -111.664 -99.4472 -81.5723 -81.294 165.852 -179.244 -196.926 93.6227 -116.582 PRESSAVG: 44033500 -50.8611 -24.8313 -11.2513 -24.8313 9.64384 19.3277 -11.2513 19.3277 6.10053 GPRESSAVG: 44033500 -52.8341 -23.4311 -12.7329 -23.6875 9.71112 20.6131 -11.738 17.5361 5.63937 TIMING: 44033500 CPU: 49589.5, 0.00930764/step Wall: 49589.5, 0.00930764/step, 15.4261 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44033500 1880.0955 10505.7020 6824.9942 89.6259 -81222.1948 358.1591 0.0000 0.0000 24405.0743 -37158.5439 310.1429 -61563.6182 -36976.3316 310.5355 -30.6797 -20.7981 350362.3438 -11.7056 -12.4945 PRESSURE: 44034000 78.6441 165.124 -123.852 165.124 238.54 110.026 -123.852 110.026 -615.456 GPRESSURE: 44034000 -82.1163 93.1479 -174.776 199.899 361.572 103.842 -5.37922 41.1802 -513.006 PRESSAVG: 44034000 -2.92259 5.07313 -23.8056 5.07313 7.17333 -21.7601 -23.8056 -21.7601 1.07474 GPRESSAVG: 44034000 -1.22437 4.29742 -24.4699 2.73739 8.51208 -22.9166 -26.7362 -22.2906 0.551336 TIMING: 44034000 CPU: 49594.2, 0.00930227/step Wall: 49594.2, 0.00930226/step, 15.4159 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44034000 1955.0793 10454.8984 6826.9348 99.2734 -81482.6471 663.9829 0.0000 0.0000 24340.9656 -37141.5126 309.3282 -61482.4783 -36971.8793 310.4567 -99.4240 -77.8501 348361.8426 1.7752 2.6130 PRESSURE: 44034500 -266.666 155.64 -57.766 155.64 -229.833 -499.959 -57.766 -499.959 2.74045 GPRESSURE: 44034500 -231.976 147.401 -100.406 236.053 -239.895 -469.723 176.57 -659.424 9.09269 PRESSAVG: 44034500 -26.377 34.3743 -55.1931 34.3743 29.596 8.07715 -55.1931 8.07715 7.166 GPRESSAVG: 44034500 -28.6258 32.2348 -54.815 34.3752 30.1546 8.73998 -52.2871 7.13632 7.12198 TIMING: 44034500 CPU: 49598.9, 0.00932597/step Wall: 49598.9, 0.00932597/step, 15.4539 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44034500 1890.3776 10461.0879 6847.7081 90.2527 -81551.2138 649.5851 0.0000 0.0000 24186.4559 -37425.7466 307.3646 -61612.2025 -37260.0824 308.9871 -164.5862 -154.2594 349266.2338 3.4616 2.8836 LDB: ============= START OF LOAD BALANCING ============== 49601.3 LDB: ============== END OF LOAD BALANCING =============== 49601.3 LDB: =============== DONE WITH MIGRATION ================ 49601.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49601.7 LDB: Largest compute 3084 load 0.042591 is 12.9% of average load 0.329090 LDB: Average compute 0.011199 is 3.4% of average load 0.329090 LDB: TIME 49601.7 LOAD: AVG 0.32909 MAX 0.355237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49601.7 LOAD: AVG 0.32909 MAX 0.355237 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49601.7 LOAD: AVG 0.32909 MAX 0.346964 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49601.7 LDB: =============== DONE WITH MIGRATION ================ 49601.7 Info: useSync: 1 useProxySync: 0 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 -190.421 -78.7661 -57.3919 -78.7661 185.475 73.9856 -57.3919 73.9856 168.497 GPRESSURE: 44035000 -66.0559 -88.4099 -66.6804 -105.837 177.688 122.138 -67.3189 140.019 171.792 PRESSAVG: 44035000 69.3283 -5.49966 -65.3284 -5.49966 -34.0731 -31.707 -65.3284 -31.707 11.5111 GPRESSAVG: 44035000 70.3978 -4.74839 -63.5809 -4.44878 -33.4101 -31.0724 -68.2303 -31.7647 9.47945 TIMING: 44035000 CPU: 49603.5, 0.00935356/step Wall: 49603.5, 0.00935356/step, 15.4983 hours remaining, 3907.785156 MB of memory 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 1966.3607 10461.1505 6891.7279 87.9648 -81560.1641 577.8006 0.0000 0.0000 24254.5046 -37320.6551 308.2294 -61575.1596 -37146.3689 308.6555 54.5170 94.4746 349217.3973 15.5887 15.4891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44035000 PRESSURE: 44035500 10.1051 18.3958 27.5063 18.3958 16.8265 233.253 27.5063 233.253 -178.798 GPRESSURE: 44035500 217.82 1.51441 230.708 25.0813 -210.126 112.683 -137.678 216.452 -161.594 PRESSAVG: 44035500 -14.7146 -47.3009 -58.8191 -47.3009 -34.5923 -26.736 -58.8191 -26.736 -19.8215 GPRESSAVG: 44035500 -15.0035 -47.5161 -59.4 -45.6747 -36.2358 -28.95 -56.1533 -26.0617 -17.0094 TIMING: 44035500 CPU: 49608.2, 0.00925756/step Wall: 49608.2, 0.00925756/step, 15.338 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44035500 1877.9359 10452.7282 6875.7341 80.7291 -81887.0820 806.9850 0.0000 0.0000 24454.4467 -37338.5230 310.7703 -61792.9697 -37177.9439 309.6843 -50.6222 -51.3000 349935.4561 -23.0428 -22.7496 PRESSURE: 44036000 139.227 147.991 -55.7067 147.991 161.857 -355.255 -55.7067 -355.255 163.057 GPRESSURE: 44036000 248.086 168.609 -8.41539 24.0186 99.6926 -267.524 -55.493 -404.653 155.945 PRESSAVG: 44036000 62.42 -30.101 -42.2112 -30.101 -53.4062 -3.60426 -42.2112 -3.60426 -25.2682 GPRESSAVG: 44036000 63.2821 -29.5289 -42.2899 -30.9353 -53.7568 -1.46539 -41.7263 -4.25084 -24.587 TIMING: 44036000 CPU: 49612.8, 0.00927535/step Wall: 49612.8, 0.00927535/step, 15.3662 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44036000 1950.9789 10483.9034 6795.7781 91.7206 -81789.3014 924.1460 0.0000 0.0000 24693.2795 -36849.4948 313.8054 -61542.7743 -36665.5220 310.1405 154.7136 167.9079 350661.1790 -5.4181 -5.0206 LDB: ============= START OF LOAD BALANCING ============== 49616.2 LDB: ============== END OF LOAD BALANCING =============== 49616.2 LDB: =============== DONE WITH MIGRATION ================ 49616.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49616.6 LDB: Largest compute 1084 load 0.041004 is 12.5% of average load 0.327950 LDB: Average compute 0.011162 is 3.4% of average load 0.327950 LDB: TIME 49616.6 LOAD: AVG 0.32795 MAX 0.356512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49616.6 LOAD: AVG 0.32795 MAX 0.356512 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49616.6 LOAD: AVG 0.32795 MAX 0.345372 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49616.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49616.6 PRESSURE: 44036500 375.541 9.12454 27.3828 9.12454 29.8444 61.373 27.3828 61.373 518.017 GPRESSURE: 44036500 487.222 -1.28068 54.3529 -17.2854 15.8502 195.115 -9.37835 235.459 428.846 PRESSAVG: 44036500 87.3253 -50.5927 -0.575222 -50.5927 -78.7085 7.58557 -0.575222 7.58557 -0.15215 GPRESSAVG: 44036500 86.8888 -49.3837 -0.450675 -50.6866 -78.0298 6.88052 -1.8431 8.19703 -0.969554 TIMING: 44036500 CPU: 49617.4, 0.00927083/step Wall: 49617.4, 0.00927083/step, 15.3574 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44036500 1895.0737 10664.2584 6905.8625 107.7572 -81301.8362 758.9970 0.0000 0.0000 24460.2709 -36509.6165 310.8443 -60969.8874 -36338.5942 311.7860 307.8008 310.6395 351424.2478 2.8216 2.6298 PRESSURE: 44037000 -78.0568 -160.124 -228.664 -160.124 -378.973 -379.299 -228.664 -379.299 -600.039 GPRESSURE: 44037000 12.581 -243.962 -158.708 19.0525 -444.034 -129.826 -347.215 -444.466 -512.414 PRESSAVG: 44037000 44.0066 -23.6581 1.85014 -23.6581 -45.3304 6.50325 1.85014 6.50325 -8.94566 GPRESSAVG: 44037000 44.0781 -24.3385 0.757328 -23.7795 -45.6283 6.47353 1.46248 6.13569 -7.95081 TIMING: 44037000 CPU: 49622.1, 0.00926428/step Wall: 49622.1, 0.00926428/step, 15.3452 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44037000 1912.6421 10532.5199 6861.4881 100.3836 -81366.7546 582.7396 0.0000 0.0000 24565.5638 -36811.4174 312.1824 -61376.9812 -36622.3088 313.2476 -352.3562 -314.6222 350962.1591 -3.4231 -3.1670 PRESSURE: 44037500 370.313 180.955 -191.502 180.955 289.02 -10.7526 -191.502 -10.7526 -209.67 GPRESSURE: 44037500 367.421 42.2102 -195.577 72.9783 381.693 -25.6851 -70.6718 93.0912 -199.842 PRESSAVG: 44037500 6.01201 23.1796 32.0143 23.1796 -10.3195 -4.28328 32.0143 -4.28328 10.5983 GPRESSAVG: 44037500 6.66268 25.1253 32.5686 23.8005 -10.862 -4.69365 31.6302 -4.15717 9.13019 TIMING: 44037500 CPU: 49626.7, 0.00926651/step Wall: 49626.7, 0.00926651/step, 15.3477 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44037500 1914.4434 10458.2017 6847.6653 97.4563 -81354.9844 754.6288 0.0000 0.0000 24508.4894 -36774.0994 311.4571 -61282.5888 -36598.8007 311.2100 149.8876 183.0906 351401.3670 2.0969 1.6436 LDB: ============= START OF LOAD BALANCING ============== 49631 LDB: ============== END OF LOAD BALANCING =============== 49631 LDB: =============== DONE WITH MIGRATION ================ 49631 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49631.4 LDB: Largest compute 3084 load 0.047173 is 14.3% of average load 0.329270 LDB: Average compute 0.011223 is 3.4% of average load 0.329270 LDB: TIME 49631.4 LOAD: AVG 0.32927 MAX 0.349658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49631.4 LOAD: AVG 0.32927 MAX 0.349658 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49631.4 LOAD: AVG 0.32927 MAX 0.346906 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49631.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49631.4 PRESSURE: 44038000 -786.311 96.1899 -32.8655 96.1899 -688.141 158.23 -32.8655 158.23 -84.1756 GPRESSURE: 44038000 -793.639 -174.559 13.7975 36.3366 -566.458 12.6459 -123.465 171.182 -83.0432 PRESSAVG: 44038000 37.09 10.8825 9.40468 10.8825 3.01902 4.33017 9.40468 4.33017 -4.80857 GPRESSAVG: 44038000 38.8445 12.5405 9.70696 7.93448 1.64056 4.64296 6.82223 3.04138 -3.93065 TIMING: 44038000 CPU: 49631.4, 0.00932287/step Wall: 49631.4, 0.00932287/step, 15.4397 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44038000 1934.0172 10449.9559 6833.5587 87.8576 -81124.0205 322.5306 0.0000 0.0000 24329.9439 -37166.1565 309.1881 -61496.1005 -36984.5512 311.3619 -519.5423 -481.0467 349860.1842 11.7668 12.1848 PRESSURE: 44038500 422.547 272.86 188.02 272.86 14.2302 63.8088 188.02 63.8088 327.931 GPRESSURE: 44038500 426.583 161.66 299.408 302.578 9.75664 -49.0508 263.481 30.5097 305.34 PRESSAVG: 44038500 7.15916 28.1608 -17.6713 28.1608 -42.3239 57.3233 -17.6713 57.3233 -24.5527 GPRESSAVG: 44038500 9.03208 28.5468 -19.7883 26.7108 -42.6287 57.6087 -17.493 59.4323 -23.4169 TIMING: 44038500 CPU: 49636, 0.00926575/step Wall: 49636, 0.00926575/step, 15.3438 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44038500 1916.6604 10535.5392 6777.6162 80.2021 -81657.6131 832.3379 0.0000 0.0000 24319.4501 -37195.8071 309.0547 -61515.2572 -37021.7153 309.7607 254.9027 247.2264 350257.6889 -19.9058 -19.0045 PRESSURE: 44039000 -368.369 -143.334 -116.642 -143.334 -4.556 -99.7972 -116.642 -99.7972 13.3684 GPRESSURE: 44039000 -247.655 -42.2664 -202.729 -242.563 58.3102 -42.4873 -21.0176 49.6458 -99.3588 PRESSAVG: 44039000 9.36938 -44.8576 -44.0776 -44.8576 -24.0497 -3.24253 -44.0776 -3.24253 -19.9991 GPRESSAVG: 44039000 10.4031 -45.825 -43.9181 -44.4534 -22.7676 -4.34783 -41.6448 -2.28841 -21.0802 TIMING: 44039000 CPU: 49640.6, 0.00928235/step Wall: 49640.6, 0.00928235/step, 15.37 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44039000 1887.4738 10451.2162 6837.0386 78.1849 -81280.6575 423.2191 0.0000 0.0000 24313.4053 -37290.1197 308.9779 -61603.5250 -37103.5514 309.9911 -119.8523 -96.2344 350858.7776 -11.5598 -11.1482 LDB: ============= START OF LOAD BALANCING ============== 49645.9 LDB: ============== END OF LOAD BALANCING =============== 49645.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49645.9 LDB: ============= START OF LOAD BALANCING ============== 49646.3 LDB: Largest compute 3083 load 0.046505 is 14.1% of average load 0.329118 LDB: Average compute 0.011248 is 3.4% of average load 0.329118 LDB: TIME 49646.3 LOAD: AVG 0.329118 MAX 0.359976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49646.3 LOAD: AVG 0.329118 MAX 0.359976 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49646.3 LOAD: AVG 0.329118 MAX 0.346714 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49646.3 LDB: =============== DONE WITH MIGRATION ================ 49646.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44039500 304.459 73.2809 168.959 73.2809 -122.763 -35.2243 168.959 -35.2243 292.096 GPRESSURE: 44039500 200.66 102.538 249.113 -174.38 28.2824 -108.925 67.378 -142.72 289.371 PRESSAVG: 44039500 16.7303 19.4204 0.0304677 19.4204 19.1131 -28.1972 0.0304678 -28.1972 -19.6363 GPRESSAVG: 44039500 17.0944 21.8413 -3.36705 20.5105 17.728 -27.7947 -1.53228 -28.1006 -20.5918 TIMING: 44039500 CPU: 49645.3, 0.00934463/step Wall: 49645.3, 0.00934463/step, 15.4719 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44039500 1878.8884 10381.5100 6837.6055 87.3966 -82056.6548 931.8046 0.0000 0.0000 24350.7991 -37588.6506 309.4531 -61939.4497 -37403.2275 309.1908 157.9303 172.7711 348987.2446 5.4024 4.7435 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 -14.2219 -99.4934 258.045 -99.4934 64.5726 -25.5227 258.045 -25.5227 -861.637 GPRESSURE: 44040000 -169.985 -50.1252 187.94 -23.5968 218.711 2.55396 165.299 -63.4129 -772.147 PRESSAVG: 44040000 -7.05883 -32.2148 21.6267 -32.2148 10.8612 4.77001 21.6267 4.77001 -33.2385 GPRESSAVG: 44040000 -8.48486 -35.3952 21.0065 -30.9989 11.0343 6.43365 21.2426 2.97218 -35.5242 TIMING: 44040000 CPU: 49649.9, 0.00927636/step Wall: 49649.9, 0.00927636/step, 15.3575 hours remaining, 3907.785156 MB of memory 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 1868.9382 10438.8505 6902.1532 92.7544 -81935.8787 711.3315 0.0000 0.0000 24288.9967 -37632.8543 308.6677 -61921.8510 -37450.8911 308.3212 -270.4288 -241.1401 350340.2485 -9.8120 -10.9916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44040000 PRESSURE: 44040500 150.009 -188.879 70.6781 -188.879 261.237 -204.019 70.6781 -204.019 -108.887 GPRESSURE: 44040500 412.296 -314.457 63.4769 -203.041 77.7884 24.8658 201.769 -221.653 -121.082 PRESSAVG: 44040500 23.3476 -1.13268 -2.12197 -1.13268 3.76642 -18.6475 -2.12197 -18.6475 -28.0532 GPRESSAVG: 44040500 23.8833 0.312671 -2.25793 -0.953885 3.63564 -17.9129 -2.8306 -19.848 -28.8046 TIMING: 44040500 CPU: 49654.7, 0.00944124/step Wall: 49654.7, 0.00944124/step, 15.6292 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44040500 1855.8516 10492.1906 6816.1639 84.7515 -81687.5172 712.0119 0.0000 0.0000 24386.2155 -37340.3322 309.9032 -61726.5478 -37165.0098 308.9626 100.7867 123.0006 350195.9144 -0.3131 -0.4286 LDB: ============= START OF LOAD BALANCING ============== 49660.8 LDB: ============== END OF LOAD BALANCING =============== 49660.8 LDB: =============== DONE WITH MIGRATION ================ 49660.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49661.2 LDB: Largest compute 3084 load 0.045408 is 13.8% of average load 0.328582 LDB: Average compute 0.011200 is 3.4% of average load 0.328582 LDB: TIME 49661.2 LOAD: AVG 0.328582 MAX 0.361175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49661.2 LOAD: AVG 0.328582 MAX 0.361175 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49661.2 LOAD: AVG 0.328582 MAX 0.34565 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49661.2 LDB: =============== DONE WITH MIGRATION ================ 49661.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44041000 -561.808 180.188 198.303 180.188 -361.328 -127.481 198.303 -127.481 -49.7803 GPRESSURE: 44041000 -482.743 264.048 102.423 217.061 -202.476 -129.4 186.651 -161.806 -240.081 PRESSAVG: 44041000 -50.3839 -99.0513 77.9409 -99.0513 10.077 17.8962 77.9409 17.8962 -26.4079 GPRESSAVG: 44041000 -51.0059 -96.9305 77.8612 -99.0697 10.7616 16.3294 79.3308 17.1653 -27.7916 TIMING: 44041000 CPU: 49659.3, 0.00926395/step Wall: 49659.3, 0.00926395/step, 15.3344 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44041000 1902.4621 10403.4072 6863.1127 83.1438 -81274.0458 497.6066 0.0000 0.0000 24372.9290 -37151.3844 309.7344 -61524.3134 -36963.1752 309.7104 -324.3056 -308.4335 351202.0483 -22.2383 -22.6786 PRESSURE: 44041500 -175.496 -54.2904 411.273 -54.2904 -306.836 -11.5125 411.273 -11.5125 251.072 GPRESSURE: 44041500 -172.944 47.0891 387.338 4.29376 -255.105 -85.5213 294.38 38.4888 235.239 PRESSAVG: 44041500 41.5637 -43.703 5.76404 -43.703 -68.1776 13.5396 5.76404 13.5396 17.3264 GPRESSAVG: 44041500 40.5707 -43.4809 7.20643 -43.9182 -67.7388 14.2901 6.14897 14.7827 18.2546 TIMING: 44041500 CPU: 49663.9, 0.00922739/step Wall: 49663.9, 0.00922739/step, 15.2726 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44041500 1911.7634 10487.9869 6852.5572 106.7944 -81285.0374 626.6293 0.0000 0.0000 24514.6765 -36784.6297 311.5357 -61299.3063 -36600.0845 311.4673 -77.0865 -64.2699 351777.9276 -3.0958 -2.9712 PRESSURE: 44042000 299.051 73.8432 178.514 73.8432 -226.757 610.139 178.514 610.139 50.7504 GPRESSURE: 44042000 235.03 90.7768 -34.956 -39.4122 -36.917 606.358 126.93 393.237 -12.0696 PRESSAVG: 44042000 41.0255 -33.7979 17.3412 -33.7979 -48.0811 -9.28441 17.3412 -9.28441 39.4086 GPRESSAVG: 44042000 42.019 -34.4359 19.3536 -32.9155 -48.4446 -8.85301 17.5302 -11.5039 37.2909 TIMING: 44042000 CPU: 49668.5, 0.0092733/step Wall: 49668.5, 0.0092733/step, 15.3473 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44042000 1903.0153 10387.8891 6835.5401 96.1817 -81282.3078 581.3573 0.0000 0.0000 24523.0108 -36955.3135 311.6416 -61478.3243 -36779.7810 311.8159 41.0146 62.0145 351635.7442 10.7844 10.2884 PRESSURE: 44042500 -99.9159 -159.853 -430.395 -159.853 -212.505 -91.3761 -430.395 -91.3761 199.157 GPRESSURE: 44042500 -22.3859 -35.3143 -370.393 -274.086 -245.932 -25.4875 -220.302 -88.0289 235.931 PRESSAVG: 44042500 7.57974 -16.433 21.7732 -16.433 49.9989 58.7275 21.7732 58.7275 -3.55774 GPRESSAVG: 44042500 7.13653 -16.8535 20.6152 -14.451 49.7763 60.0595 23.317 60.885 -3.56482 TIMING: 44042500 CPU: 49673.2, 0.00922184/step Wall: 49673.2, 0.00922184/step, 15.2609 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44042500 1920.1071 10417.1369 6805.5119 96.3334 -81429.5696 738.9043 0.0000 0.0000 24449.6686 -37001.9074 310.7096 -61451.5760 -36825.1803 309.9670 -37.7547 -10.7959 351244.4551 18.0070 17.7827 LDB: ============= START OF LOAD BALANCING ============== 49675.6 LDB: ============== END OF LOAD BALANCING =============== 49675.6 LDB: =============== DONE WITH MIGRATION ================ 49675.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49676 LDB: Largest compute 732 load 0.042908 is 13.0% of average load 0.329542 LDB: Average compute 0.011206 is 3.4% of average load 0.329542 LDB: TIME 49676 LOAD: AVG 0.329542 MAX 0.357717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49676 LOAD: AVG 0.329542 MAX 0.357717 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49676 LOAD: AVG 0.329542 MAX 0.347414 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49676 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49676 PRESSURE: 44043000 -322.119 81.0647 139.348 81.0647 169.014 246.729 139.348 246.729 -41.2596 GPRESSURE: 44043000 -197.02 -34.0489 186.846 145.432 150.279 229.514 88.0864 315.432 -69.4328 PRESSAVG: 44043000 -46.5549 -9.72898 18.3661 -9.72898 38.3053 -3.22949 18.3661 -3.22949 0.283591 GPRESSAVG: 44043000 -47.195 -9.46344 20.1267 -9.34738 37.6834 -2.88735 17.2033 -2.46467 -0.57441 TIMING: 44043000 CPU: 49677.8, 0.00928278/step Wall: 49677.8, 0.00928278/step, 15.3604 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44043000 1912.6916 10471.3062 6847.1417 96.2015 -81356.2138 617.0258 0.0000 0.0000 24436.2562 -36975.5906 310.5391 -61411.8468 -36803.3839 310.2495 -64.7880 -38.7246 351259.3403 -2.6554 -3.3620 PRESSURE: 44043500 -240.147 -289.22 140.705 -289.22 -663.023 -526.936 140.705 -526.936 -466.199 GPRESSURE: 44043500 -216.561 -215.638 29.0253 -249.13 -597.917 -484.662 51.3623 -406.806 -502.33 PRESSAVG: 44043500 62.9854 -6.53793 30.2386 -6.53793 -29.1721 45.3579 30.2386 45.3579 0.303928 GPRESSAVG: 44043500 62.0377 -5.14887 28.636 -7.24893 -29.6009 45.3235 30.5525 45.9374 1.91291 TIMING: 44043500 CPU: 49682.4, 0.00923356/step Wall: 49682.4, 0.00923356/step, 15.2777 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44043500 1963.0922 10454.9648 6878.0042 90.6430 -81116.5013 542.9628 0.0000 0.0000 24439.5155 -36747.3187 310.5805 -61186.8342 -36576.9574 311.0202 -456.4562 -438.9360 351164.0887 11.3724 11.4499 PRESSURE: 44044000 -245.011 7.96606 39.9684 7.96606 -75.9855 187.018 39.9684 187.018 -178.168 GPRESSURE: 44044000 -263.147 97.6847 -63.3574 34.05 -170.576 337.889 141.107 143.358 3.17525 PRESSAVG: 44044000 30.6304 28.7774 46.1586 28.7774 -36.5655 3.90725 46.1586 3.90725 11.5756 GPRESSAVG: 44044000 31.799 31.1835 48.4594 25.7927 -36.6656 4.49023 44.1034 2.92899 10.8635 TIMING: 44044000 CPU: 49687.1, 0.00928246/step Wall: 49687.1, 0.00928246/step, 15.3573 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44044000 1930.6178 10430.9993 6857.9065 78.6253 -81279.3989 591.2618 0.0000 0.0000 24445.9588 -36944.0294 310.6624 -61389.9882 -36770.6717 311.3024 -166.3880 -143.5160 349801.3687 1.8802 1.9990 LDB: ============= START OF LOAD BALANCING ============== 49690.4 LDB: ============== END OF LOAD BALANCING =============== 49690.4 LDB: =============== DONE WITH MIGRATION ================ 49690.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49690.8 LDB: Largest compute 454 load 0.045576 is 13.8% of average load 0.329917 LDB: Average compute 0.011226 is 3.4% of average load 0.329917 LDB: TIME 49690.8 LOAD: AVG 0.329917 MAX 0.355407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49690.8 LOAD: AVG 0.329917 MAX 0.355407 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49690.8 LOAD: AVG 0.329917 MAX 0.346575 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49690.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49690.8 PRESSURE: 44044500 -320.045 88.5132 318.613 88.5132 -141.276 -166.069 318.613 -166.069 -399.675 GPRESSURE: 44044500 -396.009 -10.9199 206.955 144 -34.4715 -152.537 239.818 -230.686 -330.249 PRESSAVG: 44044500 -8.1187 33.3712 57.0595 33.3712 0.689627 -23.9694 57.0595 -23.9694 -13.2268 GPRESSAVG: 44044500 -8.6366 33.4732 56.1866 35.7639 1.85773 -23.8466 60.4082 -24.1141 -13.1992 TIMING: 44044500 CPU: 49691.7, 0.00928153/step Wall: 49691.7, 0.00928153/step, 15.3545 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44044500 1900.5421 10477.1976 6896.0864 87.2125 -81164.6341 572.0995 0.0000 0.0000 24556.5561 -36674.9400 312.0679 -61231.4961 -36483.9530 312.2492 -286.9985 -253.5765 352304.8905 -6.8853 -6.6594 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 101.858 -8.09453 139.705 -8.09453 -60.5767 92.8799 139.705 92.8799 -93.9034 GPRESSURE: 44045000 -11.4322 -10.7723 74.6726 1.62621 -45.5346 203.585 180.502 263.777 60.4068 PRESSAVG: 44045000 11.9522 12.415 -11.1666 12.415 -13.1778 -25.3086 -11.1666 -25.3086 -11.6432 GPRESSAVG: 44045000 12.782 11.2993 -9.08685 11.3666 -12.6886 -25.7101 -12.6849 -25.9929 -10.9564 TIMING: 44045000 CPU: 49696.3, 0.00929636/step Wall: 49696.3, 0.00929636/step, 15.3777 hours remaining, 3907.785156 MB of memory 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 1913.6690 10443.0495 6892.4239 92.2516 -81268.4777 592.8649 0.0000 0.0000 24467.9063 -36866.3125 310.9413 -61334.2188 -36694.1840 312.4440 -17.5407 1.1467 351234.0125 -4.2896 -3.6210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44045000 PRESSURE: 44045500 -38.9115 94.5708 71.0868 94.5708 536.034 -231.93 71.0868 -231.93 143.821 GPRESSURE: 44045500 -112.68 -75.3039 87.9615 163.581 615.849 -410.937 -38.6987 -213.762 231.861 PRESSAVG: 44045500 -8.49072 21.0139 -27.4121 21.0139 5.47498 -20.2917 -27.4121 -20.2917 10.5551 GPRESSAVG: 44045500 -8.30831 20.2611 -27.5405 23.4693 3.43629 -18.8929 -26.1708 -19.0252 10.7992 TIMING: 44045500 CPU: 49701, 0.00926827/step Wall: 49701, 0.00926827/step, 15.33 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44045500 1921.6383 10386.5757 6842.9309 88.5558 -81282.3906 768.4790 0.0000 0.0000 24500.2753 -36773.9357 311.3527 -61274.2110 -36589.7919 311.8128 213.6476 245.0099 351317.5341 2.5131 1.9757 LDB: ============= START OF LOAD BALANCING ============== 49705.3 LDB: ============== END OF LOAD BALANCING =============== 49705.3 LDB: =============== DONE WITH MIGRATION ================ 49705.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49705.7 LDB: Largest compute 3084 load 0.046066 is 14.0% of average load 0.328438 LDB: Average compute 0.011188 is 3.4% of average load 0.328438 LDB: TIME 49705.7 LOAD: AVG 0.328438 MAX 0.356832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49705.7 LOAD: AVG 0.328438 MAX 0.356832 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49705.7 LOAD: AVG 0.328438 MAX 0.345793 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49705.7 LDB: =============== DONE WITH MIGRATION ================ 49705.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44046000 -266.561 -40.8203 -158.533 -40.8203 -722.215 -314.547 -158.533 -314.547 -43.5678 GPRESSURE: 44046000 -223.795 -63.0271 -140.739 21.4018 -664.457 -367.879 -72.6351 -109.752 -100.526 PRESSAVG: 44046000 -29.3771 23.692 8.51705 23.692 58.8637 7.54148 8.51705 7.54148 42.3541 GPRESSAVG: 44046000 -29.6047 25.4696 9.4687 26.1039 59.196 7.51089 9.11109 6.95071 42.0503 TIMING: 44046000 CPU: 49705.6, 0.00928346/step Wall: 49705.6, 0.00928346/step, 15.3538 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44046000 1988.4183 10431.8071 6887.3645 87.5401 -81308.4071 581.9866 0.0000 0.0000 24455.8772 -36875.4132 310.7885 -61331.2904 -36702.6155 311.1805 -344.1149 -329.5927 350121.0635 23.9469 23.8805 PRESSURE: 44046500 237.634 -251.049 16.4753 -251.049 202.248 235.431 16.4753 235.431 -104.699 GPRESSURE: 44046500 179.232 -256.013 -12.6904 -284.738 229.709 121.078 -54.1688 214.938 52.2311 PRESSAVG: 44046500 -26.7532 -2.19736 -13.5232 -2.19736 -12.4703 -45.2339 -13.5232 -45.2339 3.32019 GPRESSAVG: 44046500 -26.3828 -4.12889 -13.1539 -4.36251 -11.2589 -46.2818 -14.0552 -44.5358 3.56717 TIMING: 44046500 CPU: 49710.3, 0.00934225/step Wall: 49710.3, 0.00934225/step, 15.4497 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44046500 1910.2424 10470.5496 6841.3838 96.2675 -81152.3873 579.1132 0.0000 0.0000 24214.1473 -37040.6834 307.7165 -61254.8307 -36862.6046 310.3706 111.7276 153.7238 350219.5547 -11.9678 -11.3581 PRESSURE: 44047000 314.298 -54.2442 188.881 -54.2442 272.142 20.3562 188.881 20.3562 699.419 GPRESSURE: 44047000 342.063 -108.957 60.8386 49.3591 295.051 5.16505 268.414 37.3764 669.043 PRESSAVG: 44047000 -40.0966 24.0242 4.36168 24.0242 32.8721 22.1631 4.36168 22.1631 -1.1434 GPRESSAVG: 44047000 -40.8631 23.8151 3.59512 24.3394 31.2513 23.2991 6.22054 21.2384 -1.54817 TIMING: 44047000 CPU: 49715, 0.00939978/step Wall: 49715, 0.00939978/step, 15.5436 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44047000 1902.5449 10446.8885 6878.2471 82.3006 -81386.7926 620.4098 0.0000 0.0000 24332.2523 -37124.1493 309.2174 -61456.4016 -36944.9407 310.3491 428.6200 435.3854 350029.9156 -2.7893 -3.7200 LDB: ============= START OF LOAD BALANCING ============== 49720.3 LDB: ============== END OF LOAD BALANCING =============== 49720.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49720.3 LDB: ============= START OF LOAD BALANCING ============== 49720.6 LDB: Largest compute 732 load 0.043293 is 13.1% of average load 0.329360 LDB: Average compute 0.011242 is 3.4% of average load 0.329360 LDB: TIME 49720.6 LOAD: AVG 0.32936 MAX 0.353189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49720.6 LOAD: AVG 0.32936 MAX 0.353189 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49720.6 LOAD: AVG 0.32936 MAX 0.346556 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49720.7 LDB: =============== DONE WITH MIGRATION ================ 49720.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44047500 177.931 241.217 -0.0625634 241.217 -295.357 -363.533 -0.0625634 -363.533 293.365 GPRESSURE: 44047500 98.9567 81.111 102.027 161.064 -141.653 -554.119 171.948 -323.86 258.757 PRESSAVG: 44047500 19.363 48.8386 -70.178 48.8386 10.498 23.2862 -70.178 23.2862 3.99334 GPRESSAVG: 44047500 18.1443 49.192 -69.0579 48.7678 10.4372 22.7995 -70.7469 26.7043 4.72127 TIMING: 44047500 CPU: 49719.7, 0.00936606/step Wall: 49719.7, 0.00936606/step, 15.4865 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44047500 1929.2383 10346.5950 6814.4521 83.0626 -81599.4238 724.9245 0.0000 0.0000 24528.1689 -37172.9824 311.7072 -61701.1513 -36987.2193 310.6434 58.6462 72.0202 348797.3710 11.2848 11.1009 PRESSURE: 44048000 24.525 78.1411 -112.264 78.1411 -204.47 59.7747 -112.264 59.7747 147.507 GPRESSURE: 44048000 165.948 -206.664 -295.818 22.9143 -204.084 133.08 -100.671 135.101 106.507 PRESSAVG: 44048000 13.8285 18.3406 -44.6662 18.3406 -32.1784 -25.1447 -44.6662 -25.1447 16.5117 GPRESSAVG: 44048000 14.8141 17.9532 -42.3289 19.1391 -32.4314 -26.0795 -45.4806 -25.9292 17.8099 TIMING: 44048000 CPU: 49724.3, 0.00933706/step Wall: 49724.3, 0.00933706/step, 15.4373 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44048000 1962.7690 10484.6235 6871.3126 89.7666 -81611.1344 687.4520 0.0000 0.0000 24507.6626 -37007.5481 311.4466 -61515.2107 -36828.0777 310.0229 -10.8127 22.7904 350661.5257 -0.6128 0.0642 PRESSURE: 44048500 -213.373 -238.023 -148.721 -238.023 -167.136 389.302 -148.721 389.302 -6.59295 GPRESSURE: 44048500 -287 -18.7666 -84.0904 -171.39 -22.6025 311.377 -142.624 182.872 -30.4691 PRESSAVG: 44048500 11.0703 -12.5482 -17.5299 -12.5482 -42.5658 -13.0503 -17.5299 -13.0503 26.4053 GPRESSAVG: 44048500 10.0264 -11.2698 -19.3806 -9.91882 -40.2943 -11.4362 -18.7801 -11.2705 25.4027 TIMING: 44048500 CPU: 49729, 0.00929091/step Wall: 49729, 0.00929091/step, 15.3597 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44048500 1905.4455 10486.2383 6894.0841 86.0707 -81393.0665 706.4413 0.0000 0.0000 24345.9520 -36968.8346 309.3915 -61314.7866 -36784.6119 310.6948 -129.0342 -113.3571 350015.7795 -1.6967 -1.6217 LDB: ============= START OF LOAD BALANCING ============== 49735.2 LDB: ============== END OF LOAD BALANCING =============== 49735.2 LDB: =============== DONE WITH MIGRATION ================ 49735.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49735.5 LDB: Largest compute 3084 load 0.043232 is 13.1% of average load 0.328882 LDB: Average compute 0.011229 is 3.4% of average load 0.328882 LDB: TIME 49735.5 LOAD: AVG 0.328882 MAX 0.350661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49735.5 LOAD: AVG 0.328882 MAX 0.350661 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49735.5 LOAD: AVG 0.328882 MAX 0.34636 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49735.5 LDB: =============== DONE WITH MIGRATION ================ 49735.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44049000 555.27 -3.06391 268.322 -3.06391 -281.156 -142.032 268.322 -142.032 30.3034 GPRESSURE: 44049000 453.678 34.3792 25.9463 58.4878 -261.589 -120.725 297.07 -121.539 185.628 PRESSAVG: 44049000 -27.0817 18.3981 -37.645 18.3981 32.9778 10.9511 -37.645 10.9511 38.2221 GPRESSAVG: 44049000 -25.7606 20.2655 -38.7732 15.2664 31.7557 9.84598 -35.2297 9.37893 38.279 TIMING: 44049000 CPU: 49733.6, 0.00931067/step Wall: 49733.6, 0.00931067/step, 15.3911 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44049000 1915.5341 10481.0867 6854.9789 85.4238 -81367.7573 516.6938 0.0000 0.0000 24488.9610 -37025.0791 311.2089 -61514.0400 -36847.9218 309.7920 101.4726 125.9056 349069.8375 14.7061 14.7580 PRESSURE: 44049500 123.546 -133.276 -69.2704 -133.276 504.468 102.456 -69.2704 102.456 -162.678 GPRESSURE: 44049500 155.56 -62.2639 50.7578 -69.1602 652.09 99.1447 -64.3404 -147.164 -242.674 PRESSAVG: 44049500 21.0065 20.9095 -99.881 20.9095 94.6495 1.46781 -99.881 1.46781 3.53894 GPRESSAVG: 44049500 20.0252 19.6191 -100.173 21.1682 94.8147 0.583163 -100.685 0.854807 3.75174 TIMING: 44049500 CPU: 49738.3, 0.00932687/step Wall: 49738.3, 0.00932686/step, 15.4165 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44049500 1895.7026 10438.0511 6794.8110 98.1289 -81356.7194 598.3482 0.0000 0.0000 24472.4501 -37059.2275 310.9991 -61531.6776 -36881.0084 310.7242 155.1119 188.3253 349202.3242 39.7316 39.5305 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 28.9189 78.9815 -219.251 78.9815 -157.849 -84.574 -219.251 -84.574 -134.864 GPRESSURE: 44050000 51.7466 106.95 -131.441 140.01 -149.103 -200.571 -166.922 82.151 -118.332 PRESSAVG: 44050000 -42.8102 16.9973 -46.057 16.9973 60.8881 7.88054 -46.057 7.88054 21.9623 GPRESSAVG: 44050000 -41.0628 18.6164 -44.8924 16.9763 58.2387 5.25875 -46.5023 10.7887 22.6438 TIMING: 44050000 CPU: 49743, 0.00932346/step Wall: 49743, 0.00932347/step, 15.4096 hours remaining, 3907.785156 MB of memory 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 1928.9869 10390.0050 6871.0264 76.4384 -81425.4401 556.6643 0.0000 0.0000 24496.5699 -37105.7491 311.3056 -61602.3190 -36916.9292 310.1209 -87.9314 -71.8961 349126.6036 13.3467 13.2733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44050000 PRESSURE: 44050500 71.8086 -19.3852 -57.9781 -19.3852 224.999 -122.817 -57.9781 -122.817 524.839 GPRESSURE: 44050500 74.8725 -113.85 -100.096 80.6923 342.953 -34.9583 -141.987 -14.0776 463.919 PRESSAVG: 44050500 -29.7537 19.3272 -41.3986 19.3272 78.0937 -18.718 -41.3986 -18.718 -26.8991 GPRESSAVG: 44050500 -30.7773 18.3399 -41.0165 21.134 78.1019 -18.8667 -38.9888 -16.8112 -26.8851 TIMING: 44050500 CPU: 49747.7, 0.00943473/step Wall: 49747.7, 0.00943473/step, 15.5922 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44050500 1865.0390 10423.9350 6859.8668 86.6691 -81303.5504 586.8513 0.0000 0.0000 24537.4506 -36943.7386 311.8251 -61481.1892 -36764.9829 311.0425 273.8823 293.9150 350538.6988 7.1469 6.8132 LDB: ============= START OF LOAD BALANCING ============== 49750.2 LDB: ============== END OF LOAD BALANCING =============== 49750.2 LDB: =============== DONE WITH MIGRATION ================ 49750.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49750.5 LDB: Largest compute 454 load 0.048320 is 14.7% of average load 0.328842 LDB: Average compute 0.011209 is 3.4% of average load 0.328842 LDB: TIME 49750.5 LOAD: AVG 0.328842 MAX 0.353367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49750.5 LOAD: AVG 0.328842 MAX 0.353367 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49750.5 LOAD: AVG 0.328842 MAX 0.346252 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49750.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49750.5 PRESSURE: 44051000 -228.381 20.1486 12.5383 20.1486 -199.506 -357.119 12.5383 -357.119 -131.118 GPRESSURE: 44051000 -402.258 21.9648 -30.7013 140.354 -117.942 -194.674 -38.1835 -293.764 34.7398 PRESSAVG: 44051000 70.3982 -8.79246 -28.8328 -8.79246 -20.6189 -19.9899 -28.8328 -19.9899 -13.4272 GPRESSAVG: 44051000 70.395 -6.41368 -29.2695 -9.34313 -20.7366 -21.2525 -29.9965 -21.7739 -13.0541 TIMING: 44051000 CPU: 49752.4, 0.00932222/step Wall: 49752.4, 0.00932222/step, 15.405 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44051000 1849.2512 10450.2381 6874.2043 100.0733 -81184.1205 470.4589 0.0000 0.0000 24289.8407 -37150.0540 308.6785 -61439.8946 -36970.7636 310.0752 -186.3350 -161.8201 350702.7981 12.1174 12.2014 PRESSURE: 44051500 18.8498 84.8356 87.7494 84.8356 111.697 -88.3301 87.7494 -88.3301 -90.7513 GPRESSURE: 44051500 -119.891 22.3315 99.9455 75.5979 145.551 140.449 -142.726 44.5007 66.6261 PRESSAVG: 44051500 12.8047 -47.3911 -12.1292 -47.3911 3.4519 0.142078 -12.1292 0.142078 10.0166 GPRESSAVG: 44051500 12.4075 -46.3332 -12.8431 -48.6013 4.61012 0.240192 -13.1597 1.63301 10.8693 TIMING: 44051500 CPU: 49757, 0.00937205/step Wall: 49757, 0.00937205/step, 15.486 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44051500 1867.0556 10401.6816 6872.9388 79.1285 -81392.9628 590.4404 0.0000 0.0000 24489.2810 -37092.4367 311.2130 -61581.7178 -36915.5657 309.8718 13.2652 30.7622 349670.0231 8.7577 9.2956 PRESSURE: 44052000 352.211 -162.452 -160.955 -162.452 249.205 102.113 -160.955 102.113 -353.212 GPRESSURE: 44052000 383.735 -81.1125 -133.054 25.1404 260.953 99.07 -368.001 228.896 -360.401 PRESSAVG: 44052000 10.354 -13.5187 -23.4217 -13.5187 37.6211 58.558 -23.4217 58.558 -11.6189 GPRESSAVG: 44052000 8.55703 -13.7087 -22.2897 -12.9931 37.4736 58.4611 -23.324 58.7562 -10.6729 TIMING: 44052000 CPU: 49761.7, 0.00926761/step Wall: 49761.7, 0.00926761/step, 15.3122 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44052000 1918.7623 10325.3074 6856.7773 77.6970 -81446.7658 674.5103 0.0000 0.0000 24299.3141 -37294.3974 308.7988 -61593.7115 -37113.3184 309.9175 82.7345 94.7623 350142.8149 12.1187 11.7859 LDB: ============= START OF LOAD BALANCING ============== 49765.1 LDB: ============== END OF LOAD BALANCING =============== 49765.1 LDB: =============== DONE WITH MIGRATION ================ 49765.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49765.4 LDB: Largest compute 3084 load 0.046465 is 14.1% of average load 0.329412 LDB: Average compute 0.011236 is 3.4% of average load 0.329412 LDB: TIME 49765.4 LOAD: AVG 0.329412 MAX 0.35816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49765.4 LOAD: AVG 0.329412 MAX 0.35816 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49765.4 LOAD: AVG 0.329412 MAX 0.346357 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49765.4 LDB: =============== DONE WITH MIGRATION ================ 49765.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44052500 -2.53987 -216.257 438.81 -216.257 64.7477 -19.5818 438.81 -19.5818 -158.144 GPRESSURE: 44052500 -26.6733 -255.806 420.155 -215.406 1.56519 37.8192 357.833 5.20171 -66.414 PRESSAVG: 44052500 5.83166 -17.3467 21.7052 -17.3467 -25.4097 -21.1613 21.7052 -21.1613 -4.38589 GPRESSAVG: 44052500 5.77359 -18.9683 19.7147 -16.0875 -25.7325 -19.2338 22.5971 -20.4412 -4.46109 TIMING: 44052500 CPU: 49766.3, 0.00930162/step Wall: 49766.3, 0.00930162/step, 15.367 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44052500 1897.3081 10378.2581 6857.9978 92.2461 -81350.3561 548.2156 0.0000 0.0000 24321.4986 -37254.8318 309.0808 -61576.3304 -37086.2786 309.4074 -31.9787 -30.5074 349035.7340 -7.9880 -8.1400 PRESSURE: 44053000 454.221 -99.1397 187.997 -99.1397 -117.924 47.6605 187.997 47.6605 38.0571 GPRESSURE: 44053000 394.566 -103.429 300.96 -114.06 -81.4053 118.629 182.679 9.17509 100.363 PRESSAVG: 44053000 -13.6174 -9.64547 -41.5961 -9.64547 -5.8538 -21.292 -41.5961 -21.292 15.0751 GPRESSAVG: 44053000 -12.0431 -9.12874 -39.5742 -10.9948 -6.02655 -22.9938 -43.3115 -20.9358 15.5599 TIMING: 44053000 CPU: 49771, 0.00928859/step Wall: 49771, 0.00928859/step, 15.3442 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44053000 1874.6174 10535.7489 6865.0937 93.6430 -81242.8963 607.7460 0.0000 0.0000 24485.2050 -36780.8423 311.1612 -61266.0473 -36618.0152 310.4577 124.7849 137.8413 348514.2664 -1.4654 -0.8366 PRESSURE: 44053500 70.3547 -371.001 -76.4166 -371.001 344.681 323.746 -76.4166 323.746 -21.5352 GPRESSURE: 44053500 109.969 -211.713 -140.913 -348.123 450.86 499.293 -73.8155 495.884 -159.246 PRESSAVG: 44053500 10.6454 -77.1342 -59.3474 -77.1342 27.2949 17.8352 -59.3474 17.8352 18.8367 GPRESSAVG: 44053500 11.7636 -78.2663 -59.0842 -75.6485 27.0134 20.7108 -58.2995 18.2308 18.1653 TIMING: 44053500 CPU: 49775.6, 0.0093504/step Wall: 49775.6, 0.0093504/step, 15.445 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44053500 1942.6349 10483.0068 6898.8273 83.9442 -81082.0969 344.9599 0.0000 0.0000 24487.1019 -36841.6219 311.1853 -61328.7238 -36658.8176 311.9443 131.1668 133.8612 350675.9760 18.9257 18.9808 LDB: ============= START OF LOAD BALANCING ============== 49780 LDB: ============== END OF LOAD BALANCING =============== 49780 LDB: =============== DONE WITH MIGRATION ================ 49780 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49780.3 LDB: Largest compute 3083 load 0.041994 is 12.7% of average load 0.329582 LDB: Average compute 0.011210 is 3.4% of average load 0.329582 LDB: TIME 49780.3 LOAD: AVG 0.329582 MAX 0.362231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49780.3 LOAD: AVG 0.329582 MAX 0.362231 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49780.4 LOAD: AVG 0.329582 MAX 0.346996 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49780.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49780.4 PRESSURE: 44054000 99.087 -105.431 -570.081 -105.431 33.7247 279.103 -570.081 279.103 -532.804 GPRESSURE: 44054000 -34.8937 -29.6162 -409.971 41.4314 121.374 363.832 -305.793 186.703 -437.299 PRESSAVG: 44054000 -31.9069 -31.1981 41.7781 -31.1981 -14.2738 74.2973 41.7781 74.2973 -7.39634 GPRESSAVG: 44054000 -31.5953 -30.6697 42.1911 -30.3859 -12.9034 74.741 42.1149 71.7314 -8.34892 TIMING: 44054000 CPU: 49780.3, 0.00933743/step Wall: 49780.3, 0.00933743/step, 15.4223 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44054000 1901.6849 10407.7231 6897.6267 90.2881 -81322.5516 760.0117 0.0000 0.0000 24446.0674 -36819.1499 310.6638 -61265.2173 -36648.7361 312.2155 -133.3307 -116.9395 350695.8536 -17.8590 -17.6159 PRESSURE: 44054500 587.045 -51.3037 -316.232 -51.3037 458.658 -8.8565 -316.232 -8.8565 299.415 GPRESSURE: 44054500 495.039 13.2189 -404.953 -83.5786 527.016 39.4759 -206.5 -14.0321 460.154 PRESSAVG: 44054500 20.7029 0.379788 2.44921 0.379788 -47.9332 42.4829 2.44921 42.4829 -25.5056 GPRESSAVG: 44054500 21.5202 -0.899271 4.44981 -1.56537 -46.8398 44.1254 2.22616 42.0966 -24.9455 TIMING: 44054500 CPU: 49785, 0.00930995/step Wall: 49785, 0.00930995/step, 15.3756 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44054500 1905.8227 10537.6487 6852.5120 91.7035 -81452.8893 633.6552 0.0000 0.0000 24522.1560 -36909.3912 311.6307 -61431.5473 -36731.4689 310.8502 448.3726 494.0699 349383.1888 -17.5787 -16.7551 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 -180.783 337.524 -39.1376 337.524 -41.5706 -364.109 -39.1376 -364.109 -148.416 GPRESSURE: 44055000 -105.862 239.979 -181.749 385.545 -33.505 -416.985 -59.0548 -175.266 -190.853 PRESSAVG: 44055000 -21.3662 65.1137 -66.7941 65.1137 29.6535 34.3098 -66.7941 34.3098 3.42789 GPRESSAVG: 44055000 -21.0033 68.0589 -67.4608 63.4234 28.8719 33.0114 -67.9575 35.0049 2.8452 TIMING: 44055000 CPU: 49789.6, 0.00934181/step Wall: 49789.6, 0.00934181/step, 15.427 hours remaining, 3907.785156 MB of memory 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 1901.6936 10383.8672 6882.4072 99.0071 -81175.5180 557.5544 0.0000 0.0000 24372.2390 -36978.7494 309.7256 -61350.9885 -36805.0322 311.0125 -123.5899 -110.0734 351385.2813 3.9050 3.5713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44055000 LDB: ============= START OF LOAD BALANCING ============== 49794.9 LDB: ============== END OF LOAD BALANCING =============== 49794.9 LDB: =============== DONE WITH MIGRATION ================ 49794.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49795.3 LDB: Largest compute 216 load 0.041757 is 12.7% of average load 0.328808 LDB: Average compute 0.011210 is 3.4% of average load 0.328808 LDB: TIME 49795.3 LOAD: AVG 0.328808 MAX 0.358828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49795.3 LOAD: AVG 0.328808 MAX 0.358828 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49795.3 LOAD: AVG 0.328808 MAX 0.346556 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49795.3 LDB: =============== DONE WITH MIGRATION ================ 49795.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44055500 -130.587 -77.005 -188.772 -77.005 173.711 307.212 -188.772 307.212 -447.806 GPRESSURE: 44055500 58.468 -23.2014 27.8442 -46.5845 142.022 54.1878 -170.878 339.652 -540.656 PRESSAVG: 44055500 -73.181 14.7098 -31.3779 14.7098 53.6125 -8.98898 -31.3779 -8.98898 -3.30329 GPRESSAVG: 44055500 -72.7224 12.2395 -32.0968 16.3143 54.9547 -9.58657 -29.7993 -10.9737 -4.19405 TIMING: 44055500 CPU: 49794.3, 0.00931924/step Wall: 49794.3, 0.00931924/step, 15.3884 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44055500 1932.7637 10181.4915 6824.5852 91.7532 -81563.7155 761.3633 0.0000 0.0000 24376.5770 -37395.1816 309.7807 -61771.7586 -37208.9524 309.3347 -134.8938 -113.3886 350928.0798 -7.6239 -7.3206 PRESSURE: 44056000 -314.863 169.07 -82.8105 169.07 -542.711 -92.6183 -82.8105 -92.6183 -513.379 GPRESSURE: 44056000 -292.823 46.5839 47.8406 240.595 -477.983 66.9868 -168.965 101.261 -526.929 PRESSAVG: 44056000 17.1653 -45.2893 -37.0529 -45.2893 0.378777 -16.7073 -37.0529 -16.7073 -4.18891 GPRESSAVG: 44056000 17.9425 -44.068 -37.5382 -46.59 1.90042 -16.7448 -38.2791 -15.932 -1.8773 TIMING: 44056000 CPU: 49799, 0.00934745/step Wall: 49799, 0.00934745/step, 15.4337 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44056000 1957.9009 10452.7821 6861.2329 98.9558 -81326.4815 422.6282 0.0000 0.0000 24381.9206 -37151.0609 309.8486 -61532.9815 -36985.9373 309.1430 -456.9845 -432.5783 349090.6605 4.4517 5.9886 PRESSURE: 44056500 -12.2834 449.667 -168.287 449.667 370.471 172.622 -168.287 172.622 -334.461 GPRESSURE: 44056500 26.0898 493.351 -183.079 416.1 242.273 292.221 -102.074 -26.8641 -222.337 PRESSAVG: 44056500 -76.5535 18.7632 -13.3906 18.7632 58.3849 73.612 -13.3906 73.612 -29.136 GPRESSAVG: 44056500 -76.0567 20.9605 -14.0395 19.5786 59.089 72.6079 -13.2154 73.5954 -29.4317 TIMING: 44056500 CPU: 49803.7, 0.0093829/step Wall: 49803.7, 0.0093829/step, 15.4909 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44056500 1871.0610 10342.7059 6906.1653 87.3081 -81227.7473 427.3845 0.0000 0.0000 24296.7234 -37296.3991 308.7659 -61593.1225 -37135.4334 309.3695 7.9089 15.3422 350833.5768 -15.7682 -15.4664 LDB: ============= START OF LOAD BALANCING ============== 49809.9 LDB: ============== END OF LOAD BALANCING =============== 49809.9 LDB: =============== DONE WITH MIGRATION ================ 49809.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49810.2 LDB: Largest compute 1404 load 0.041122 is 12.5% of average load 0.329873 LDB: Average compute 0.011256 is 3.4% of average load 0.329873 LDB: TIME 49810.2 LOAD: AVG 0.329873 MAX 0.357959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49810.2 LOAD: AVG 0.329873 MAX 0.357959 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49810.2 LOAD: AVG 0.329873 MAX 0.347193 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49810.2 LDB: =============== DONE WITH MIGRATION ================ 49810.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44057000 300.547 -60.558 129.94 -60.558 13.9102 186.42 129.94 186.42 441.35 GPRESSURE: 44057000 126.914 -58.7468 88.1874 182.795 144.419 181.665 0.57913 139.742 526.461 PRESSAVG: 44057000 59.9327 18.1927 -38.5123 18.1927 34.4781 1.87408 -38.5123 1.87408 -7.34727 GPRESSAVG: 44057000 60.214 19.2158 -39.4999 18.097 34.0693 3.40712 -37.398 3.98274 -7.89159 TIMING: 44057000 CPU: 49808.3, 0.00937349/step Wall: 49808.3, 0.0093735/step, 15.4741 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44057000 1894.2664 10371.5163 6856.4504 86.0192 -81396.9054 432.7927 0.0000 0.0000 24549.1458 -37206.7147 311.9737 -61755.8605 -37039.7591 309.6298 251.9357 265.9315 349139.7451 29.0212 28.7972 PRESSURE: 44057500 -358.525 -302.566 -116.654 -302.566 158.455 244.882 -116.654 244.882 223.216 GPRESSURE: 44057500 -241.137 -131.403 -90.0835 -185.767 49.2489 141.069 -251.533 281.012 308.057 PRESSAVG: 44057500 -91.3606 -62.0567 -57.5594 -62.0567 31.1113 -9.54018 -57.5594 -9.54018 -32.9754 GPRESSAVG: 44057500 -90.7484 -62.5644 -56.4733 -60.9582 30.7936 -11.923 -57.7437 -8.87689 -32.1375 TIMING: 44057500 CPU: 49813, 0.00934772/step Wall: 49813, 0.00934772/step, 15.4302 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44057500 1917.7267 10482.9759 6946.2642 70.6286 -81471.4116 589.2501 0.0000 0.0000 24444.8292 -37019.7370 310.6481 -61464.5661 -36849.5434 309.3842 7.7152 38.7230 350370.1211 -31.0749 -30.6974 PRESSURE: 44058000 12.7664 105.147 32.9058 105.147 -120.142 -72.3711 32.9058 -72.3711 -57.0132 GPRESSURE: 44058000 41.3108 85.9104 74.5978 24.9386 -116.272 -148.961 -4.42406 -261.827 -34.1757 PRESSAVG: 44058000 -70.1085 -48.0675 4.93222 -48.0675 105.734 -15.6859 4.93222 -15.6859 35.8346 GPRESSAVG: 44058000 -71.4235 -50.304 4.82223 -48.8083 104.138 -17.0235 4.91241 -14.9625 36.5593 TIMING: 44058000 CPU: 49817.7, 0.00935735/step Wall: 49817.7, 0.00935736/step, 15.4448 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44058000 1898.1692 10395.4451 6869.2744 92.7580 -81576.2805 663.8578 0.0000 0.0000 24397.4470 -37259.3289 310.0459 -61656.7759 -37066.9625 310.3227 -54.7964 -36.3791 350078.5383 23.8202 23.0912 PRESSURE: 44058500 -316.307 -175.025 -32.8893 -175.025 -107.653 503.274 -32.8893 503.274 -227.816 GPRESSURE: 44058500 -227.674 -94.3126 -58.7161 -162.628 -150.487 371.558 -157.364 387.129 -181.295 PRESSAVG: 44058500 -42.487 -40.3527 -5.01439 -40.3527 42.7081 -13.7721 -5.01439 -13.7721 11.712 GPRESSAVG: 44058500 -41.375 -39.5789 -4.62853 -41.3904 43.1568 -13.5864 -4.37815 -12.84 9.3249 TIMING: 44058500 CPU: 49822.3, 0.00926307/step Wall: 49822.3, 0.00926307/step, 15.2879 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44058500 1922.6987 10372.7538 6884.7414 93.1151 -81249.6181 562.0084 0.0000 0.0000 24253.7727 -37160.5281 308.2201 -61414.3008 -36995.0319 310.3512 -217.2588 -186.4853 350215.2758 3.9777 3.7022 LDB: ============= START OF LOAD BALANCING ============== 49824.8 LDB: ============== END OF LOAD BALANCING =============== 49824.8 LDB: =============== DONE WITH MIGRATION ================ 49824.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49825.2 LDB: Largest compute 454 load 0.046552 is 14.2% of average load 0.328849 LDB: Average compute 0.011228 is 3.4% of average load 0.328849 LDB: TIME 49825.2 LOAD: AVG 0.328849 MAX 0.351465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49825.2 LOAD: AVG 0.328849 MAX 0.351465 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49825.2 LOAD: AVG 0.328849 MAX 0.346591 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49825.2 LDB: =============== DONE WITH MIGRATION ================ 49825.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44059000 163.508 -162.411 26.6215 -162.411 76.9519 16.3895 26.6215 16.3895 -252.783 GPRESSURE: 44059000 137.08 -150.965 99.8778 19.2588 -14.2277 -40.6881 -89.3018 -76.3784 -134.224 PRESSAVG: 44059000 -22.5252 46.8939 -20.6166 46.8939 41.1293 -2.20646 -20.6166 -2.20646 8.84086 GPRESSAVG: 44059000 -21.4745 44.6681 -18.2521 46.5097 42.6873 -0.354685 -20.1084 -1.71676 7.8271 TIMING: 44059000 CPU: 49827, 0.00934628/step Wall: 49827, 0.00934628/step, 15.424 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44059000 1844.4182 10422.9451 6889.8605 86.3842 -81129.6350 554.0432 0.0000 0.0000 24250.5260 -37081.4577 308.1788 -61331.9837 -36903.6684 310.0332 -4.1078 -3.7905 350116.0703 9.1483 9.6799 PRESSURE: 44059500 -144.163 50.4315 79.0478 50.4315 -655.992 102.289 79.0478 102.289 -782.225 GPRESSURE: 44059500 -72.9065 127.058 106.46 -35.9672 -649.311 91.7641 -114.996 125.554 -817.523 PRESSAVG: 44059500 -27.2656 15.1665 -62.9702 15.1665 18.7626 23.7122 -62.9702 23.7122 -17.2952 GPRESSAVG: 44059500 -25.2993 16.7395 -61.9315 14.4317 19.3271 21.5767 -61.852 25.6328 -17.7637 TIMING: 44059500 CPU: 49831.6, 0.00928824/step Wall: 49831.6, 0.00928825/step, 15.3269 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44059500 1915.9574 10428.8308 6904.0905 79.8332 -81329.1030 515.7276 0.0000 0.0000 24254.1122 -37230.5512 308.2244 -61484.6634 -37056.1385 309.8235 -527.4600 -513.2470 349362.5736 -8.5994 -7.9120 WRITING COORDINATES TO DCD FILE AT STEP 44060000 WRITING COORDINATES TO RESTART FILE AT STEP 44060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44060000 -399.972 -181.043 281.342 -181.043 -411.773 75.837 281.342 75.837 118.182 GPRESSURE: 44060000 -320.019 -400.775 253.011 -165.97 -329.494 -69.3793 403.578 65.8027 50.9209 PRESSAVG: 44060000 32.9836 24.0036 15.6334 24.0036 25.563 -35.331 15.6334 -35.331 -0.923391 GPRESSAVG: 44060000 33.4601 22.201 14.4944 23.4025 25.3228 -36.0001 17.0595 -35.8562 -1.35642 TIMING: 44060000 CPU: 49836.3, 0.00930244/step Wall: 49836.3, 0.00930244/step, 15.349 hours remaining, 3907.785156 MB of memory 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 1889.2418 10370.1210 6921.2538 94.9115 -81431.7361 473.3001 0.0000 0.0000 24321.4958 -37361.4121 309.0807 -61682.9080 -37183.5385 309.2903 -231.1876 -199.5304 349558.6029 19.2077 19.1421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44060000 LDB: ============= START OF LOAD BALANCING ============== 49839.7 LDB: ============== END OF LOAD BALANCING =============== 49839.7 LDB: =============== DONE WITH MIGRATION ================ 49839.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49840.1 LDB: Largest compute 1404 load 0.042374 is 12.9% of average load 0.328362 LDB: Average compute 0.011225 is 3.4% of average load 0.328362 LDB: TIME 49840.1 LOAD: AVG 0.328362 MAX 0.351697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49840.1 LOAD: AVG 0.328362 MAX 0.351697 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49840.1 LOAD: AVG 0.328362 MAX 0.3462 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49840.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49840.1 PRESSURE: 44060500 264.911 -43.9516 -448.906 -43.9516 291.232 -67.9318 -448.906 -67.9318 -162.37 GPRESSURE: 44060500 294.253 -122.059 -357.17 -57.9166 90.4075 -120.072 -200.567 34.7862 67.0783 PRESSAVG: 44060500 -0.936374 -21.495 -40.1461 -21.495 34.9441 -26.8664 -40.1461 -26.8664 8.31288 GPRESSAVG: 44060500 -3.08519 -19.3284 -40.6549 -21.4716 30.4737 -26.9503 -39.2091 -27.2517 9.22916 TIMING: 44060500 CPU: 49841, 0.00937688/step Wall: 49841, 0.00937688/step, 15.4706 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44060500 1873.3687 10444.2503 6919.2869 95.0995 -81571.1927 524.3457 0.0000 0.0000 24284.1429 -37430.6987 308.6060 -61714.8416 -37253.2985 309.3321 131.2579 150.5797 348867.0827 14.1069 12.2059 PRESSURE: 44061000 -62.6476 -25.6108 -54.2257 -25.6108 -592.329 404.612 -54.2257 404.612 -0.36033 GPRESSURE: 44061000 -133.976 60.059 -144.435 60.2051 -300.919 277.576 -36.6605 458.068 -53.8142 PRESSAVG: 44061000 -20.3162 43.519 -42.8741 43.519 32.3979 24.0421 -42.8741 24.0421 0.500283 GPRESSAVG: 44061000 -19.949 43.7688 -42.7159 44.4516 32.028 23.8085 -42.5635 24.669 0.237468 TIMING: 44061000 CPU: 49845.6, 0.0092918/step Wall: 49845.6, 0.0092918/step, 15.3289 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44061000 1907.3824 10288.9349 6919.3241 87.7419 -81185.9598 387.7439 0.0000 0.0000 24308.3753 -37286.4572 308.9140 -61594.8325 -37102.3430 308.9414 -218.4457 -162.9031 349534.1120 4.1940 4.1055 PRESSURE: 44061500 -283.719 12.3584 -5.04441 12.3584 -74.0889 61.8394 -5.04441 61.8394 107.128 GPRESSURE: 44061500 -202.551 -27.6693 28.6713 -6.56801 -140.072 92.051 -31.9652 9.59379 182.982 PRESSAVG: 44061500 68.1656 -19.8274 29.729 -19.8274 -13.4525 65.6986 29.729 65.6986 25.1874 GPRESSAVG: 44061500 67.5082 -20.8569 30.039 -17.6567 -14.9234 64.845 28.8433 66.3633 25.7359 TIMING: 44061500 CPU: 49850.2, 0.00922936/step Wall: 49850.2, 0.00922936/step, 15.2246 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44061500 1900.9099 10392.9544 6941.1800 94.0495 -81591.2889 617.0269 0.0000 0.0000 24308.3210 -37336.8471 308.9133 -61645.1681 -37159.1029 309.6380 -83.5600 -53.2135 350369.2083 26.6335 26.1069 LDB: ============= START OF LOAD BALANCING ============== 49854.5 LDB: ============== END OF LOAD BALANCING =============== 49854.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49854.5 LDB: ============= START OF LOAD BALANCING ============== 49854.9 LDB: Largest compute 3320 load 0.042320 is 12.9% of average load 0.329119 LDB: Average compute 0.011220 is 3.4% of average load 0.329119 LDB: TIME 49854.9 LOAD: AVG 0.329119 MAX 0.360096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49854.9 LOAD: AVG 0.329119 MAX 0.360096 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49854.9 LOAD: AVG 0.329119 MAX 0.346139 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49854.9 LDB: =============== DONE WITH MIGRATION ================ 49854.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44062000 -368.878 -103.226 -83.3597 -103.226 200.545 235.387 -83.3597 235.387 358.025 GPRESSURE: 44062000 -220.333 19.3044 -52.3092 94.5351 223.057 307.025 -97.0788 285.808 216.881 PRESSAVG: 44062000 36.5197 -51.1454 17.333 -51.1454 -8.00981 21.2064 17.333 21.2064 -4.53494 GPRESSAVG: 44062000 35.1057 -51.5551 16.6603 -53.0477 -8.05554 21.3568 14.5405 21.5754 -5.02773 TIMING: 44062000 CPU: 49854.9, 0.00923033/step Wall: 49854.9, 0.00923033/step, 15.2249 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44062000 1891.9108 10409.4160 6885.7020 93.5689 -81642.9206 745.4937 0.0000 0.0000 24225.6057 -37391.2235 307.8621 -61616.8292 -37214.1380 309.3577 63.2307 73.2019 350000.6375 7.9917 7.3408 PRESSURE: 44062500 406.067 -244.419 109.181 -244.419 319.581 -32.3357 109.181 -32.3357 406.56 GPRESSURE: 44062500 360.83 -308.985 49.3681 -179.146 469.328 156.203 179.107 140.629 343.654 PRESSAVG: 44062500 -8.87706 -11.733 14.5283 -11.733 -11.5597 48.2623 14.5283 48.2623 -4.41707 GPRESSAVG: 44062500 -9.45642 -9.88853 12.7543 -12.4326 -10.543 48.02 18.5105 47.2585 -4.07971 TIMING: 44062500 CPU: 49859.5, 0.00926781/step Wall: 49859.5, 0.00926781/step, 15.2854 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44062500 1933.0305 10342.8112 6868.1201 78.2555 -81702.3831 781.0219 0.0000 0.0000 24448.6346 -37250.5093 310.6964 -61699.1439 -37064.9189 309.4644 377.4025 391.2710 350155.8052 -8.2846 -8.0264 PRESSURE: 44063000 567.584 -118.349 -77.2316 -118.349 342.398 -435.06 -77.2316 -435.06 329.935 GPRESSURE: 44063000 588.253 -82.7077 38.0757 -285.02 331.309 -319.585 9.75918 -311.631 381.48 PRESSAVG: 44063000 33.3932 -29.5784 -31.5841 -29.5784 -36.0925 -15.7237 -31.5841 -15.7237 -13.482 GPRESSAVG: 44063000 34.2584 -28.5793 -28.6958 -30.4841 -37.809 -17.7108 -35.7972 -14.8029 -13.219 TIMING: 44063000 CPU: 49864.1, 0.00927722/step Wall: 49864.1, 0.00927722/step, 15.2997 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44063000 1890.2689 10414.7326 6866.1658 88.2813 -81348.7774 533.3741 0.0000 0.0000 24309.3883 -37246.5665 308.9269 -61555.9548 -37069.1601 309.1335 413.3057 433.6808 348921.7495 -5.3938 -5.5899 LDB: ============= START OF LOAD BALANCING ============== 49869.4 LDB: ============== END OF LOAD BALANCING =============== 49869.4 LDB: =============== DONE WITH MIGRATION ================ 49869.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49869.7 LDB: Largest compute 1338 load 0.041180 is 12.5% of average load 0.329982 LDB: Average compute 0.011257 is 3.4% of average load 0.329982 LDB: TIME 49869.7 LOAD: AVG 0.329982 MAX 0.356807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49869.7 LOAD: AVG 0.329982 MAX 0.356807 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49869.7 LOAD: AVG 0.329982 MAX 0.347516 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49869.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49869.7 PRESSURE: 44063500 -62.8478 343.039 236.1 343.039 -267.5 -100.316 236.1 -100.316 -182.938 GPRESSURE: 44063500 -68.621 391.331 241.457 174.489 -166.936 -169.617 311.697 14.3008 -198.346 PRESSAVG: 44063500 88.629 29.2461 5.31141 29.2461 -61.9782 4.17614 5.31141 4.17614 14.5343 GPRESSAVG: 44063500 90.0302 29.0068 5.99854 31.3377 -61.0868 3.28763 6.516 3.5372 14.4484 TIMING: 44063500 CPU: 49868.8, 0.00926452/step Wall: 49868.8, 0.00926452/step, 15.2775 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44063500 1928.7176 10321.8802 6930.4751 105.4872 -81614.8719 656.2826 0.0000 0.0000 24442.7261 -37229.3030 310.6213 -61672.0291 -37043.8754 309.6112 -171.0950 -144.6343 349952.6767 13.7284 14.4639 PRESSURE: 44064000 363.313 34.0971 33.7996 34.0971 -177.94 202.116 33.7996 202.116 -15.8399 GPRESSURE: 44064000 293.273 30.6208 -158.956 170.456 -38.5106 275.074 42.3428 83.8279 -50.8268 PRESSAVG: 44064000 35.6084 -1.30851 -36.3078 -1.30851 -41.9838 -18.3364 -36.3078 -18.3364 6.92088 GPRESSAVG: 44064000 37.0332 -2.0012 -37.5316 -1.354 -42.4285 -20.0886 -38.5459 -19.6953 8.83776 TIMING: 44064000 CPU: 49873.4, 0.00929121/step Wall: 49873.4, 0.00929121/step, 15.3202 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44064000 1869.9401 10455.4828 6902.7742 84.2578 -81514.5800 602.8653 0.0000 0.0000 24366.9919 -37232.2680 309.6589 -61599.2599 -37053.0516 309.8562 56.5112 67.9786 350213.5751 0.1818 1.1475 PRESSURE: 44064500 433.976 38.1174 196.404 38.1174 261.648 116.218 196.404 116.218 -200.158 GPRESSURE: 44064500 446.029 14.5666 279.013 139.312 227.803 20.9218 297.846 71.6447 -122.116 PRESSAVG: 44064500 71.3971 49.2949 20.6693 49.2949 -9.16547 13.2214 20.6693 13.2214 3.4948 GPRESSAVG: 44064500 69.6458 48.131 22.7647 49.5181 -8.80059 13.2639 20.9854 15.0981 4.79676 TIMING: 44064500 CPU: 49878, 0.00926184/step Wall: 49878, 0.00926184/step, 15.2705 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44064500 1834.9286 10313.6431 6927.1615 86.1599 -81657.9546 789.9920 0.0000 0.0000 24376.9393 -37329.1301 309.7853 -61706.0695 -37155.1026 309.2442 165.1556 183.9052 350903.9060 21.9088 21.8807 LDB: ============= START OF LOAD BALANCING ============== 49884.2 LDB: ============== END OF LOAD BALANCING =============== 49884.2 LDB: =============== DONE WITH MIGRATION ================ 49884.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49884.6 LDB: Largest compute 3083 load 0.040103 is 12.2% of average load 0.329322 LDB: Average compute 0.011222 is 3.4% of average load 0.329322 LDB: TIME 49884.6 LOAD: AVG 0.329322 MAX 0.361504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49884.6 LOAD: AVG 0.329322 MAX 0.361504 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49884.6 LOAD: AVG 0.329322 MAX 0.347119 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49884.6 LDB: =============== DONE WITH MIGRATION ================ 49884.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44065000 WRITING COORDINATES TO RESTART FILE AT STEP 44065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44065000 236.877 324.781 -44.794 324.781 -312.101 105.543 -44.794 105.543 217.142 GPRESSURE: 44065000 317.076 269.445 -66.0922 -19.8277 -252.344 213.258 -167.702 104.519 133.561 PRESSAVG: 44065000 73.6539 48.9458 -3.65368 48.9458 -43.1393 24.1507 -3.65368 24.1507 12.2667 GPRESSAVG: 44065000 71.7232 48.0178 -3.58546 46.8575 -42.2378 24.9026 -3.34811 24.2148 13.6021 TIMING: 44065000 CPU: 49882.7, 0.00929343/step Wall: 49882.7, 0.00929343/step, 15.3212 hours remaining, 3907.785156 MB of memory 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 1880.1469 10433.3166 6870.8520 95.0083 -81359.1694 481.7031 0.0000 0.0000 24306.0586 -37292.0838 308.8846 -61598.1425 -37114.5183 308.9768 47.3059 66.0975 349673.1554 14.2605 14.3625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44065000 PRESSURE: 44065500 -391.699 46.6592 -202.077 46.6592 345.238 -540.942 -202.077 -540.942 41.379 GPRESSURE: 44065500 -324.004 -99.5203 -284.604 79.5643 436.444 -509.141 -225.909 -330.439 -46.0171 PRESSAVG: 44065500 57.6759 29.6505 9.42484 29.6505 -6.66008 -15.1234 9.42484 -15.1234 -15.8572 GPRESSAVG: 44065500 56.7145 29.6064 11.1358 30.5019 -7.36365 -16.5743 9.12959 -15.1446 -17.2706 TIMING: 44065500 CPU: 49887.3, 0.00924499/step Wall: 49887.3, 0.00924499/step, 15.2401 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44065500 1846.7224 10337.6428 6908.8529 81.0159 -81255.4570 398.8916 0.0000 0.0000 24641.1758 -37041.1557 313.1433 -61682.3315 -36854.5309 310.4625 -1.6940 22.1411 349757.7589 11.7195 10.6934 PRESSURE: 44066000 -2.19807 -237.425 177.754 -237.425 -116.295 76.2777 177.754 76.2777 -171.64 GPRESSURE: 44066000 40.4314 -169.501 180.485 -112.536 -43.0569 33.1811 435.959 126.993 -223.918 PRESSAVG: 44066000 3.41885 -24.0005 -24.2173 -24.0005 4.50402 -3.60551 -24.2173 -3.60551 -14.8843 GPRESSAVG: 44066000 2.85308 -23.8463 -24.5854 -25.2577 2.38601 -1.27371 -25.0891 -4.24634 -13.9227 TIMING: 44066000 CPU: 49892, 0.00929021/step Wall: 49892, 0.00929021/step, 15.3134 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44066000 1950.7257 10576.4470 6858.7304 77.2042 -80947.4006 281.0925 0.0000 0.0000 24480.9927 -36722.2081 311.1076 -61203.2008 -36539.5226 312.3106 -96.7111 -75.5146 349527.1127 -2.3205 -2.8945 PRESSURE: 44066500 290.042 78.4562 169.327 78.4562 312.795 47.9083 169.327 47.9083 18.0318 GPRESSURE: 44066500 394.951 -35.3198 275.857 85.2132 334.478 103.742 308.777 -40.6766 12.7522 PRESSAVG: 44066500 -47.1594 1.51905 -34.0295 1.51905 38.3607 1.38599 -34.0295 1.38599 -3.14769 GPRESSAVG: 44066500 -47.4147 -1.02689 -35.3608 3.741 37.6523 -0.149774 -33.997 1.93714 -2.82364 TIMING: 44066500 CPU: 49896.6, 0.00932274/step Wall: 49896.6, 0.00932274/step, 15.3657 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44066500 1914.6934 10429.6452 6905.1752 86.4602 -81605.6442 863.7516 0.0000 0.0000 24628.2805 -36777.6382 312.9794 -61405.9186 -36595.1381 312.8142 206.9564 247.3937 350277.9782 -3.9821 -4.1954 LDB: ============= START OF LOAD BALANCING ============== 49899.1 LDB: ============== END OF LOAD BALANCING =============== 49899.1 LDB: =============== DONE WITH MIGRATION ================ 49899.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49899.5 LDB: Largest compute 3084 load 0.040976 is 12.4% of average load 0.329983 LDB: Average compute 0.011217 is 3.4% of average load 0.329983 LDB: TIME 49899.5 LOAD: AVG 0.329983 MAX 0.359306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49899.5 LOAD: AVG 0.329983 MAX 0.359306 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49899.5 LOAD: AVG 0.329983 MAX 0.347387 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49899.5 LDB: =============== DONE WITH MIGRATION ================ 49899.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44067000 -118.235 24.5681 23.5197 24.5681 -193.076 -117.888 23.5197 -117.888 -834.399 GPRESSURE: 44067000 -67.1739 -10.8156 -289.74 204.848 -117.436 -34.9043 80.6677 123.922 -860.5 PRESSAVG: 44067000 47.2477 -18.8905 -12.8637 -18.8905 -30.9978 2.4436 -12.8637 2.4436 29.3044 GPRESSAVG: 44067000 46.5721 -17.3174 -12.2105 -20.2373 -29.2584 3.67489 -13.9719 3.67835 29.929 TIMING: 44067000 CPU: 49901.3, 0.00931465/step Wall: 49901.3, 0.00931465/step, 15.3511 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44067000 1917.7691 10425.8897 6855.0859 84.3239 -81217.2028 372.3535 0.0000 0.0000 24321.1389 -37240.6417 309.0762 -61561.7807 -37063.0295 311.9117 -381.9035 -348.3698 351236.2380 15.1848 15.7476 PRESSURE: 44067500 -133.187 346.095 -226.299 346.095 280.461 -76.5551 -226.299 -76.5551 436.043 GPRESSURE: 44067500 -115.188 386.002 -238.711 397.566 462.889 -187.961 -277.365 76.8733 283.52 PRESSAVG: 44067500 -77.7949 15.7685 -60.561 15.7685 55.0853 65.499 -60.561 65.499 8.49362 GPRESSAVG: 44067500 -76.6048 15.5674 -60.7285 17.8148 54.7382 63.5978 -59.8092 67.0489 7.72747 TIMING: 44067500 CPU: 49905.9, 0.00928086/step Wall: 49905.9, 0.00928086/step, 15.2941 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44067500 1853.1352 10368.8044 6888.8173 86.9932 -81774.0496 604.1323 0.0000 0.0000 24225.1644 -37747.0029 307.8565 -61972.1673 -37568.3401 308.8880 194.4388 210.4072 349390.6484 -4.7387 -4.7130 PRESSURE: 44068000 131.552 -133.838 154.619 -133.838 -33.5452 363.717 154.619 363.717 824.643 GPRESSURE: 44068000 100.046 -47.0738 74.2175 -328.484 129.22 485.863 136.031 185.37 755.75 PRESSAVG: 44068000 -56.4572 56.5031 -15.2536 56.5031 14.8651 71.5264 -15.2536 71.5264 -0.39011 GPRESSAVG: 44068000 -57.3269 58.0459 -15.6149 53.7374 14.849 75.1232 -13.708 70.9549 0.288508 TIMING: 44068000 CPU: 49910.6, 0.00930904/step Wall: 49910.6, 0.00930904/step, 15.3392 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44068000 1904.9267 10385.3426 6857.9190 80.3207 -81670.2078 649.9290 0.0000 0.0000 24192.5841 -37599.1856 307.4425 -61791.7697 -37415.6974 307.4036 307.5499 328.3388 350858.0282 -13.9941 -14.0631 LDB: ============= START OF LOAD BALANCING ============== 49914 LDB: ============== END OF LOAD BALANCING =============== 49914 LDB: =============== DONE WITH MIGRATION ================ 49914 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49914.4 LDB: Largest compute 1084 load 0.042851 is 13.0% of average load 0.328775 LDB: Average compute 0.011199 is 3.4% of average load 0.328775 LDB: TIME 49914.4 LOAD: AVG 0.328775 MAX 0.36194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49914.4 LOAD: AVG 0.328775 MAX 0.36194 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49914.4 LOAD: AVG 0.328775 MAX 0.346381 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49914.4 LDB: =============== DONE WITH MIGRATION ================ 49914.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44068500 621.769 164.868 -71.9403 164.868 394.117 -305.954 -71.9403 -305.954 802.988 GPRESSURE: 44068500 529.813 -54.5176 -50.3834 46.3746 545.048 -257.069 -168.954 -350.985 821.984 PRESSAVG: 44068500 -19.9783 30.8404 31.1261 30.8404 22.6943 -26.4878 31.1261 -26.4878 -6.63235 GPRESSAVG: 44068500 -21.6505 30.8535 31.117 31.7856 23.0252 -28.2301 32.1336 -24.409 -6.2938 TIMING: 44068500 CPU: 49915.3, 0.00935635/step Wall: 49915.3, 0.00935635/step, 15.4159 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44068500 1893.6029 10433.5555 6843.1645 79.8294 -81869.0952 870.0094 0.0000 0.0000 24350.7450 -37398.1885 309.4524 -61748.9335 -37221.4127 309.1267 606.2915 632.2816 349153.6484 -1.3055 -1.6397 PRESSURE: 44069000 -239.066 350.853 -27.4671 350.853 -79.0655 59.7342 -27.4671 59.7342 177.556 GPRESSURE: 44069000 -218.897 207.687 -150.219 280.102 -159.433 -74.5777 -124.896 -131.921 230.382 PRESSAVG: 44069000 -5.39567 -14.8986 -46.0111 -14.8986 64.6458 5.87147 -46.0111 5.87147 -12.4569 GPRESSAVG: 44069000 -6.46709 -15.2358 -44.4416 -15.612 66.6856 5.16189 -46.3439 5.99406 -11.9075 TIMING: 44069000 CPU: 49919.9, 0.00935715/step Wall: 49919.9, 0.00935715/step, 15.4159 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44069000 1907.0330 10568.6931 6870.6542 86.5099 -81466.6502 621.7638 0.0000 0.0000 24247.4109 -37164.5852 308.1393 -61411.9961 -36992.5591 310.0472 -46.8587 -49.3162 350059.0786 15.5977 16.1037 PRESSURE: 44069500 -304.543 164.432 -98.8862 164.432 -90.7669 294.948 -98.8862 294.948 192.42 GPRESSURE: 44069500 -117.325 183.149 54.1612 148.128 -68.4062 304.646 -161.91 204.37 75.5114 PRESSAVG: 44069500 -15.7689 42.388 -71.5129 42.388 -25.9011 -0.674908 -71.5129 -0.674908 -1.55529 GPRESSAVG: 44069500 -14.7094 42.3207 -72.9232 40.8776 -27.1324 0.215689 -70.3819 -1.06957 -1.95937 TIMING: 44069500 CPU: 49924.6, 0.00930043/step Wall: 49924.6, 0.00930043/step, 15.3212 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44069500 1830.8647 10512.3258 6926.6353 96.2450 -81528.6556 608.1263 0.0000 0.0000 24412.7341 -37141.7245 310.2402 -61554.4585 -36972.4492 310.2666 -67.6298 -36.7400 349234.5900 -14.4084 -14.6004 LDB: ============= START OF LOAD BALANCING ============== 49928.9 LDB: ============== END OF LOAD BALANCING =============== 49928.9 LDB: =============== DONE WITH MIGRATION ================ 49928.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49929.3 LDB: Largest compute 1272 load 0.041348 is 12.5% of average load 0.329990 LDB: Average compute 0.011235 is 3.4% of average load 0.329990 LDB: TIME 49929.3 LOAD: AVG 0.32999 MAX 0.356801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49929.3 LOAD: AVG 0.32999 MAX 0.356801 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49929.3 LOAD: AVG 0.32999 MAX 0.347195 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49929.3 LDB: =============== DONE WITH MIGRATION ================ 49929.3 Info: useSync: 1 useProxySync: 0 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 -374.787 147.319 -75.6432 147.319 -635.11 196.484 -75.6432 196.484 -351.564 GPRESSURE: 44070000 -193.191 109.331 20.2286 185.594 -644.827 108.663 -155.443 279.059 -419.45 PRESSAVG: 44070000 3.50112 41.3397 -70.2075 41.3397 39.7096 41.1622 -70.2075 41.1622 30.8614 GPRESSAVG: 44070000 3.00631 41.3669 -72.1051 42.3799 41.4498 39.1465 -71.4572 41.2803 30.9465 TIMING: 44070000 CPU: 49929.2, 0.00933388/step Wall: 49929.2, 0.00933388/step, 15.375 hours remaining, 3907.785156 MB of memory 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 1972.5848 10501.4579 6892.2596 90.2985 -81467.1915 547.2875 0.0000 0.0000 24370.1021 -37093.2010 309.6984 -61463.3031 -36904.8162 309.5104 -453.8202 -419.1559 350351.8669 24.6907 25.1342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44070000 PRESSURE: 44070500 453.035 222.43 -431.57 222.43 264.017 127.12 -431.57 127.12 -262.966 GPRESSURE: 44070500 577.921 269.12 -381.908 346.258 188.064 -28.2627 -279.654 80.5553 -234.881 PRESSAVG: 44070500 6.71035 1.31475 -42.0212 1.31475 10.9568 16.0963 -42.0212 16.0963 9.172 GPRESSAVG: 44070500 6.6589 0.191357 -38.7177 2.72704 11.755 13.6451 -43.3336 16.8075 9.75578 TIMING: 44070500 CPU: 49933.9, 0.00934261/step Wall: 49933.9, 0.00934261/step, 15.3881 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44070500 1933.8464 10490.4767 6854.6172 90.3134 -81495.8424 810.0421 0.0000 0.0000 24351.6747 -36964.8718 309.4643 -61316.5466 -36800.1415 310.7286 151.3618 177.0347 350859.6347 8.9464 9.3899 PRESSURE: 44071000 427.228 179.089 74.0243 179.089 316.344 288.498 74.0243 288.498 311.465 GPRESSURE: 44071000 403.354 14.8908 158.074 141.044 312.022 88.153 136.049 168.828 350.919 PRESSAVG: 44071000 22.6529 65.8093 -73.704 65.8093 22.4842 2.08921 -73.704 2.08921 -5.52276 GPRESSAVG: 44071000 22.2378 66.7099 -73.9294 64.945 21.3908 3.10088 -74.5068 0.0868276 -4.87829 TIMING: 44071000 CPU: 49938.5, 0.00924957/step Wall: 49938.5, 0.00924957/step, 15.2335 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44071000 1886.1443 10411.6353 6789.8152 86.7150 -81120.7229 512.3542 0.0000 0.0000 24425.4838 -37008.5752 310.4022 -61434.0590 -36834.0068 310.6354 351.6791 355.4318 349730.2676 13.2048 12.9168 LDB: ============= START OF LOAD BALANCING ============== 49943.8 LDB: ============== END OF LOAD BALANCING =============== 49943.8 LDB: =============== DONE WITH MIGRATION ================ 49943.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49944.2 LDB: Largest compute 454 load 0.042531 is 12.9% of average load 0.329750 LDB: Average compute 0.011254 is 3.4% of average load 0.329750 LDB: TIME 49944.2 LOAD: AVG 0.32975 MAX 0.356033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49944.2 LOAD: AVG 0.32975 MAX 0.356033 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49944.2 LOAD: AVG 0.32975 MAX 0.347625 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49944.2 LDB: =============== DONE WITH MIGRATION ================ 49944.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44071500 343.132 -682.969 -61.0907 -682.969 -132.442 -200.928 -61.0907 -200.928 78.2596 GPRESSURE: 44071500 301.52 -630.667 -29.5143 -603.962 -5.01052 -145.523 -41.682 -600.65 23.0479 PRESSAVG: 44071500 -27.1825 7.66486 15.7753 7.66486 41.2395 -19.2556 15.7753 -19.2556 -6.55619 GPRESSAVG: 44071500 -27.1427 7.3334 13.7823 8.37092 42.3152 -18.7621 17.2339 -18.086 -6.5732 TIMING: 44071500 CPU: 49943.2, 0.00932546/step Wall: 49943.2, 0.00932546/step, 15.3572 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44071500 1881.2867 10457.3790 6821.4290 91.8543 -81605.7450 673.3932 0.0000 0.0000 24290.0075 -37390.3953 308.6806 -61680.4028 -37210.9178 309.9644 96.3166 106.5193 348983.2273 2.5003 2.8664 PRESSURE: 44072000 2.42295 394.929 147.505 394.929 135.389 77.3208 147.505 77.3208 328.009 GPRESSURE: 44072000 39.9394 326.918 8.34056 510.693 180.231 125.811 192.929 83.8937 304.354 PRESSAVG: 44072000 -32.0959 17.3263 -57.7493 17.3263 75.0871 -6.83504 -57.7493 -6.83504 13.8368 GPRESSAVG: 44072000 -33.2229 15.8721 -58.3928 17.5499 74.0619 -6.44439 -55.9659 -6.39419 14.9982 TIMING: 44072000 CPU: 49947.9, 0.00934815/step Wall: 49947.9, 0.00934815/step, 15.3933 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44072000 1895.7566 10482.0153 6800.5811 85.8767 -81324.1783 379.2561 0.0000 0.0000 24242.9702 -37437.7223 308.0828 -61680.6925 -37268.7875 308.3963 155.2737 174.8416 348900.9839 18.9427 18.6124 PRESSURE: 44072500 42.429 234.841 -34.1277 234.841 -240.266 -319.06 -34.1277 -319.06 191.756 GPRESSURE: 44072500 -127.668 167.83 161.263 174.371 -97.3935 -111.716 -164.12 -258.1 339.184 PRESSAVG: 44072500 13.767 4.29726 54.8548 4.29726 -47.2504 13.1765 54.8548 13.1765 -14.6304 GPRESSAVG: 44072500 14.9643 5.20717 55.9073 3.89613 -47.2753 13.3234 52.9107 11.4479 -14.9456 TIMING: 44072500 CPU: 49952.5, 0.00928573/step Wall: 49952.5, 0.00928573/step, 15.2892 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44072500 1954.4759 10524.4781 6848.7868 80.8060 -81816.8303 794.3652 0.0000 0.0000 24463.9833 -37149.9349 310.8915 -61613.9183 -36977.1168 309.4110 -2.0272 38.0406 350268.5264 -16.0379 -15.7522 LDB: ============= START OF LOAD BALANCING ============== 49958.7 LDB: ============== END OF LOAD BALANCING =============== 49958.7 LDB: =============== DONE WITH MIGRATION ================ 49958.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49959.1 LDB: Largest compute 454 load 0.043739 is 13.2% of average load 0.330246 LDB: Average compute 0.011234 is 3.4% of average load 0.330246 LDB: TIME 49959.1 LOAD: AVG 0.330246 MAX 0.356355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49959.1 LOAD: AVG 0.330246 MAX 0.356355 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49959.1 LOAD: AVG 0.330246 MAX 0.348033 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49959.1 LDB: =============== DONE WITH MIGRATION ================ 49959.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44073000 -447.641 19.2312 354.136 19.2312 -143.643 -382.463 354.136 -382.463 -96.925 GPRESSURE: 44073000 -356.101 91.19 430.436 -8.37245 -226.202 -309.169 272.268 -518.987 -8.8263 PRESSAVG: 44073000 -12.8601 72.717 69.1433 72.717 54.2593 -54.183 69.1433 -54.183 17.4611 GPRESSAVG: 44073000 -13.9554 74.2118 68.9116 73.6036 54.279 -53.3945 68.9611 -52.552 17.0121 TIMING: 44073000 CPU: 49957.2, 0.0093321/step Wall: 49957.2, 0.0093321/step, 15.3643 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44073000 1903.9108 10454.0184 6868.1811 74.5037 -81429.6232 575.5628 0.0000 0.0000 24514.2066 -37039.2398 311.5297 -61553.4464 -36862.4584 311.2511 -229.4030 -197.0432 350559.1388 19.6201 19.1119 PRESSURE: 44073500 -452.201 275.565 -69.0921 275.565 -67.3458 26.9753 -69.0921 26.9753 117.972 GPRESSURE: 44073500 -405.776 178.296 -138.608 163.485 2.38637 -116.705 -41.8579 48.4315 109.713 PRESSAVG: 44073500 -56.7932 -13.8041 15.5965 -13.8041 65.7816 -18.6848 15.5965 -18.6848 -10.5784 GPRESSAVG: 44073500 -57.0353 -13.1938 13.6251 -14.8125 66.0019 -20.8307 15.7364 -18.5517 -10.4214 TIMING: 44073500 CPU: 49961.8, 0.00928225/step Wall: 49961.8, 0.00928225/step, 15.2809 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44073500 1879.0996 10417.4410 6849.3018 93.0486 -81449.4376 544.8286 0.0000 0.0000 24428.5740 -37237.1439 310.4415 -61665.7180 -37067.7516 309.8089 -133.8582 -97.8921 350657.9096 -0.5300 -0.4849 PRESSURE: 44074000 -200.528 -76.5756 196.126 -76.5756 175.319 -146.027 196.126 -146.027 29.6629 GPRESSURE: 44074000 -232.039 103.044 198.826 84.8398 206.173 -117.313 178.184 27.2406 119.083 PRESSAVG: 44074000 -106.81 -27.8785 17.1953 -27.8785 86.2308 22.6464 17.1953 22.6464 -23.7001 GPRESSAVG: 44074000 -106.885 -30.1326 18.7527 -26.4525 86.3472 22.0956 14.5102 22.8325 -22.8231 TIMING: 44074000 CPU: 49966.5, 0.00935491/step Wall: 49966.5, 0.00935491/step, 15.3992 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44074000 1918.9586 10419.2678 6868.2671 87.5942 -81396.3074 437.0757 0.0000 0.0000 24295.9106 -37369.2334 308.7556 -61665.1440 -37202.3294 309.0312 1.4848 31.0726 350714.7108 -14.7597 -14.4535 PRESSURE: 44074500 445.559 247 -110.274 247 -143.334 21.1083 -110.274 21.1083 -280.538 GPRESSURE: 44074500 365.761 276.452 -107.681 131.489 -129.879 0.518637 -41.3993 -18.3257 -186.687 PRESSAVG: 44074500 -4.0907 -21.2699 -29.545 -21.2699 24.9192 -0.722747 -29.545 -0.722747 -0.169516 GPRESSAVG: 44074500 -5.33957 -23.2422 -30.4439 -23.3408 24.7437 -0.808368 -27.9452 -0.06725 0.923541 TIMING: 44074500 CPU: 49971.2, 0.00936096/step Wall: 49971.2, 0.00936096/step, 15.4079 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44074500 1854.3660 10401.4549 6902.8909 89.2071 -81787.8163 729.9312 0.0000 0.0000 24175.7827 -37634.1835 307.2290 -61809.9661 -37456.5327 308.8347 7.2290 16.3986 349400.2462 6.8863 6.7759 LDB: ============= START OF LOAD BALANCING ============== 49973.7 LDB: ============== END OF LOAD BALANCING =============== 49973.7 LDB: =============== DONE WITH MIGRATION ================ 49973.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49974 LDB: Largest compute 454 load 0.041698 is 12.7% of average load 0.329279 LDB: Average compute 0.011233 is 3.4% of average load 0.329279 LDB: TIME 49974 LOAD: AVG 0.329279 MAX 0.353447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49974 LOAD: AVG 0.329279 MAX 0.353447 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49974 LOAD: AVG 0.329279 MAX 0.346558 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49974 LDB: =============== DONE WITH MIGRATION ================ 49974 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44075000 WRITING COORDINATES TO RESTART FILE AT STEP 44075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44075000 -464.458 10.6205 -67.8364 10.6205 654.472 189.612 -67.8364 189.612 19.1155 GPRESSURE: 44075000 -280.382 -67.6226 -48.9624 -64.8654 578.597 13.8154 -356.169 319.994 -42.9506 PRESSAVG: 44075000 4.52717 -68.1651 -24.4428 -68.1651 14.2092 -34.254 -24.4428 -34.254 -5.65898 GPRESSAVG: 44075000 3.23887 -70.0791 -23.6302 -66.6502 13.0966 -34.6221 -24.6032 -31.4315 -5.94083 TIMING: 44075000 CPU: 49975.9, 0.00940839/step Wall: 49975.9, 0.00940839/step, 15.4846 hours remaining, 3907.785156 MB of memory 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 1926.2726 10586.8898 6886.6747 99.8991 -81375.8688 488.2197 0.0000 0.0000 24531.6439 -36856.2691 311.7513 -61387.9129 -36678.5596 310.0741 69.7098 85.0880 350269.4695 4.3591 3.4649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44075000 PRESSURE: 44075500 499.995 -83.9596 -121.707 -83.9596 -274.165 395.97 -121.707 395.97 212.131 GPRESSURE: 44075500 456.801 -131.039 -241.49 -28.5808 -144.062 492.198 39.8381 140.316 105.613 PRESSAVG: 44075500 -57.7529 -36.2597 -72.1615 -36.2597 65.1225 -29.6959 -72.1615 -29.6959 26.4329 GPRESSAVG: 44075500 -58.7683 -34.3504 -71.3838 -35.6182 65.476 -29.0533 -73.1643 -30.9837 25.8523 TIMING: 44075500 CPU: 49980.6, 0.00931533/step Wall: 49980.6, 0.00931533/step, 15.3302 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44075500 1927.6306 10432.3220 6890.3826 85.0425 -81602.7986 741.3113 0.0000 0.0000 24236.5087 -37289.6010 308.0007 -61526.1097 -37109.3251 310.5808 145.9870 139.4506 350339.9646 11.2675 10.8533 PRESSURE: 44076000 185.637 -103.838 51.3019 -103.838 -33.4691 85.1643 51.3019 85.1643 -301.601 GPRESSURE: 44076000 212.404 -132.527 78.3583 -72.3101 116.984 -25.725 75.1227 224.028 -430.498 PRESSAVG: 44076000 -1.79343 -44.1863 52.1099 -44.1863 53.3903 0.409217 52.1099 0.409217 -3.08139 GPRESSAVG: 44076000 -1.04152 -45.7202 51.7912 -42.7981 53.7953 -1.71919 50.4028 1.87005 -3.91154 TIMING: 44076000 CPU: 49985.2, 0.00933454/step Wall: 49985.2, 0.00933454/step, 15.3605 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44076000 1919.9233 10434.3214 6836.8880 108.3145 -81278.1480 408.8042 0.0000 0.0000 24361.0075 -37208.8891 309.5829 -61569.8966 -37033.4745 310.0721 -49.8109 -33.7035 350735.4908 16.1718 16.2807 LDB: ============= START OF LOAD BALANCING ============== 49988.6 LDB: ============== END OF LOAD BALANCING =============== 49988.6 LDB: =============== DONE WITH MIGRATION ================ 49988.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49989 LDB: Largest compute 3084 load 0.041572 is 12.7% of average load 0.328236 LDB: Average compute 0.011188 is 3.4% of average load 0.328236 LDB: TIME 49989 LOAD: AVG 0.328236 MAX 0.351559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 49989 LOAD: AVG 0.328236 MAX 0.351559 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 49989 LOAD: AVG 0.328236 MAX 0.345864 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 49989 LDB: =============== DONE WITH MIGRATION ================ 49989 Info: useSync: 1 useProxySync: 0 PRESSURE: 44076500 -361.148 -286.066 86.3923 -286.066 -263.68 149.332 86.3923 149.332 220.605 GPRESSURE: 44076500 -305.695 -349.453 309.289 -143.115 -318.967 112.709 -91.9986 171.13 298.728 PRESSAVG: 44076500 -60.3219 -12.357 41.6807 -12.357 22.2351 -28.5718 41.6807 -28.5718 -28.855 GPRESSAVG: 44076500 -61.2945 -10.371 43.0533 -11.6252 22.4446 -29.4709 38.9523 -27.8938 -29.1843 TIMING: 44076500 CPU: 49989.9, 0.00932533/step Wall: 49989.9, 0.00932533/step, 15.344 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44076500 1933.3480 10473.6689 6846.4528 86.9238 -81324.9595 500.9077 0.0000 0.0000 24288.2682 -37195.3900 308.6585 -61483.6582 -37005.7280 310.2330 -134.7409 -108.6444 350561.6508 -22.3139 -22.6780 PRESSURE: 44077000 -93.0458 -37.0533 -479.84 -37.0533 287.012 114.904 -479.84 114.904 340.639 GPRESSURE: 44077000 25.8658 39.1326 -366.628 -115.387 291.86 156.76 -437.649 250.191 252.617 PRESSAVG: 44077000 -38.6019 20.3217 84.575 20.3217 -11.6061 -32.5284 84.575 -32.5284 -9.94422 GPRESSAVG: 44077000 -37.0007 20.8048 83.7511 20.2113 -11.5616 -31.4475 88.9441 -36.4466 -9.51064 TIMING: 44077000 CPU: 49994.5, 0.00925534/step Wall: 49994.5, 0.00925534/step, 15.2276 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44077000 1911.4727 10440.0961 6898.7589 83.5396 -81692.0332 893.9104 0.0000 0.0000 24368.1960 -37096.0596 309.6742 -61464.2556 -36918.8428 309.6619 178.2016 190.1141 350961.9602 -20.0507 -19.3576 PRESSURE: 44077500 147.096 342.379 107.645 342.379 444.009 0.996554 107.645 0.996554 -334.712 GPRESSURE: 44077500 62.1142 263.762 28.0071 456.42 496.241 15.7458 110.552 60.9198 -259.341 PRESSAVG: 44077500 13.0691 -24.7112 49.7185 -24.7112 2.89451 6.47646 49.7185 6.47646 -19.9635 GPRESSAVG: 44077500 11.9505 -24.9915 49.8528 -24.8098 2.14663 5.15539 47.7254 7.95659 -19.3936 TIMING: 44077500 CPU: 49999.1, 0.00927973/step Wall: 49999.1, 0.00927973/step, 15.2664 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44077500 1893.8538 10571.8554 6858.3541 90.7104 -81251.2421 556.5557 0.0000 0.0000 24438.4185 -36841.4941 310.5666 -61279.9127 -36673.3949 309.9600 85.4642 99.6713 348983.5088 -1.3333 -1.7655 LDB: ============= START OF LOAD BALANCING ============== 50003.5 LDB: ============== END OF LOAD BALANCING =============== 50003.5 LDB: =============== DONE WITH MIGRATION ================ 50003.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50003.8 LDB: Largest compute 3083 load 0.040551 is 12.3% of average load 0.329139 LDB: Average compute 0.011238 is 3.4% of average load 0.329139 LDB: TIME 50003.8 LOAD: AVG 0.329139 MAX 0.364131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50003.8 LOAD: AVG 0.329139 MAX 0.364131 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50003.8 LOAD: AVG 0.329139 MAX 0.346611 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50003.9 LDB: =============== DONE WITH MIGRATION ================ 50003.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44078000 2.64597 118.326 -180.714 118.326 -104.025 -17.4436 -180.714 -17.4436 321.715 GPRESSURE: 44078000 -2.66266 -165.655 -193.165 152.432 -89.2741 63.1161 -256.746 -192.606 298.206 PRESSAVG: 44078000 -66.6402 -19.6863 -17.5898 -19.6863 71.4302 75.3358 -17.5898 75.3358 15.2668 GPRESSAVG: 44078000 -66.7649 -19.2133 -18.4749 -21.5185 71.2137 76.7858 -16.3589 76.809 14.6964 TIMING: 44078000 CPU: 50003.8, 0.00928111/step Wall: 50003.8, 0.00928111/step, 15.2674 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44078000 1884.7790 10477.6120 6875.6477 93.2225 -81512.0220 693.5733 0.0000 0.0000 24786.7438 -36700.4437 314.9932 -61487.1876 -36519.1487 312.4291 73.4455 68.7564 351596.2337 6.6856 6.3818 PRESSURE: 44078500 -384.285 -87.2848 399.135 -87.2848 -448.142 349.569 399.135 349.569 -148.559 GPRESSURE: 44078500 -368.069 -150.846 269.279 15.4054 -438.035 345.243 335.029 316.119 -133.233 PRESSAVG: 44078500 26.2898 19.419 60.2124 19.419 2.6215 25.8299 60.2124 25.8299 16.1015 GPRESSAVG: 44078500 27.4737 20.2548 59.507 18.1995 1.09004 25.2688 59.7671 26.8038 15.8486 TIMING: 44078500 CPU: 50008.4, 0.00921857/step Wall: 50008.4, 0.00921857/step, 15.1633 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44078500 1837.3475 10407.3003 6857.4396 95.7023 -80937.7354 237.8931 0.0000 0.0000 24415.6997 -37086.3529 310.2779 -61502.0526 -36911.6227 311.3223 -326.9956 -313.1125 349549.8733 15.0043 14.8041 PRESSURE: 44079000 -238.879 -39.2277 160.384 -39.2277 -415.694 232.913 160.384 232.913 -539.515 GPRESSURE: 44079000 -235.184 87.5538 208.526 31.64 -527.915 252.472 11.1262 456.067 -370.028 PRESSAVG: 44079000 -58.685 17.4661 9.35815 17.4661 45.4756 20.9875 9.35815 20.9875 -14.3017 GPRESSAVG: 44079000 -58.8282 16.7784 10.8729 18.6209 45.7907 21.874 8.72714 21.9792 -13.654 TIMING: 44079000 CPU: 50013.1, 0.00932566/step Wall: 50013.1, 0.00932566/step, 15.3381 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44079000 1950.6543 10391.7591 6894.8467 74.8847 -81332.5886 441.7505 0.0000 0.0000 24630.4299 -36948.2635 313.0067 -61578.6933 -36766.4837 310.5196 -398.0296 -377.7088 350751.4659 -9.1703 -8.8972 LDB: ============= START OF LOAD BALANCING ============== 50018.3 LDB: ============== END OF LOAD BALANCING =============== 50018.3 LDB: =============== DONE WITH MIGRATION ================ 50018.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50018.7 LDB: Largest compute 3084 load 0.046420 is 14.2% of average load 0.327977 LDB: Average compute 0.011183 is 3.4% of average load 0.327977 LDB: TIME 50018.7 LOAD: AVG 0.327977 MAX 0.352058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50018.7 LOAD: AVG 0.327977 MAX 0.352058 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50018.7 LOAD: AVG 0.327977 MAX 0.345416 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50018.7 LDB: =============== DONE WITH MIGRATION ================ 50018.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44079500 -596.194 152.758 -10.8513 152.758 215.635 -82.0116 -10.8513 -82.0116 -123.666 GPRESSURE: 44079500 -370.098 117.246 -256.158 142.694 72.2575 -6.91583 83.6389 -136.426 -154.829 PRESSAVG: 44079500 -68.4571 -31.2956 -7.1631 -31.2956 65.4865 -30.0594 -7.1631 -30.0594 -4.26289 GPRESSAVG: 44079500 -67.616 -28.2569 -5.93783 -33.3421 66.2262 -29.0609 -7.67667 -32.3778 -5.10627 TIMING: 44079500 CPU: 50017.7, 0.00930564/step Wall: 50017.7, 0.00930564/step, 15.3039 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44079500 1904.7764 10470.6048 6852.7925 103.4806 -81431.5397 576.1557 0.0000 0.0000 24560.2825 -36963.4472 312.1153 -61523.7297 -36786.2948 311.5112 -168.0747 -150.8898 350709.1972 -2.4111 -2.1654 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 189.008 -225.612 -389.351 -225.612 -543.034 -252.827 -389.351 -252.827 164.745 GPRESSURE: 44080000 226.784 -141.619 -356.168 -94.909 -451.366 -160.001 -225.413 -213.315 184.85 PRESSAVG: 44080000 -0.981294 -43.7225 55.7244 -43.7225 -9.81104 -6.78061 55.7244 -6.78061 17.8361 GPRESSAVG: 44080000 0.694201 -44.1212 54.6153 -41.7821 -8.49486 -7.53404 56.39 -6.90334 17.5325 TIMING: 44080000 CPU: 50022.4, 0.00933577/step Wall: 50022.4, 0.00933577/step, 15.3522 hours remaining, 3907.785156 MB of memory 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 1908.2499 10448.2777 6847.2435 89.5098 -81406.9227 492.2972 0.0000 0.0000 24574.7297 -37046.6149 312.2989 -61621.3446 -36873.2807 310.9944 -63.0934 -13.2438 350139.6775 2.3479 3.2439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44080000 PRESSURE: 44080500 -42.6296 39.1731 -3.81121 39.1731 65.1198 -110.419 -3.81121 -110.419 -515.642 GPRESSURE: 44080500 8.71002 206.608 -3.38963 1.44006 135.325 -258.13 -116.655 29.1327 -548.678 PRESSAVG: 44080500 -13.1622 7.83528 -40.4115 7.83528 55.5729 3.01468 -40.4115 3.01468 10.2143 GPRESSAVG: 44080500 -12.0707 8.20997 -39.7874 7.79364 55.0001 2.66475 -41.9394 3.88239 10.7844 TIMING: 44080500 CPU: 50027, 0.00932424/step Wall: 50027, 0.00932424/step, 15.3319 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44080500 1969.2183 10443.9209 6880.0799 99.9885 -81279.5827 489.5371 0.0000 0.0000 24269.7636 -37127.0745 308.4233 -61396.8381 -36961.7307 310.2827 -164.3840 -134.8809 349803.8078 17.5417 17.9046 LDB: ============= START OF LOAD BALANCING ============== 50033.2 LDB: ============== END OF LOAD BALANCING =============== 50033.2 LDB: =============== DONE WITH MIGRATION ================ 50033.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50033.6 LDB: Largest compute 1382 load 0.040153 is 12.1% of average load 0.330504 LDB: Average compute 0.011264 is 3.4% of average load 0.330504 LDB: TIME 50033.6 LOAD: AVG 0.330504 MAX 0.353068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50033.6 LOAD: AVG 0.330504 MAX 0.353068 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50033.6 LOAD: AVG 0.330504 MAX 0.348471 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50033.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50033.6 PRESSURE: 44081000 -817.261 131.991 -185.25 131.991 -253.063 52.3232 -185.25 52.3232 200.893 GPRESSURE: 44081000 -700.758 -7.8637 -331.186 214.879 -207.988 68.1583 -38.1851 346.857 104.134 PRESSAVG: 44081000 -59.4896 -21.9166 3.49378 -21.9166 58.8165 8.2933 3.49378 8.2933 -2.53543 GPRESSAVG: 44081000 -58.8458 -21.3902 4.36995 -20.493 58.3374 7.49141 5.11022 10.6346 -2.69236 TIMING: 44081000 CPU: 50031.7, 0.00933971/step Wall: 50031.7, 0.00933971/step, 15.356 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44081000 1945.4023 10309.7948 6863.6977 84.2918 -81348.1750 576.9597 0.0000 0.0000 24428.1416 -37139.8871 310.4360 -61568.0287 -36957.1844 310.5537 -289.8105 -268.2040 349342.5141 -1.0695 -1.0669 PRESSURE: 44081500 -504.054 -50.5493 -37.3652 -50.5493 -482.38 -32.9132 -37.3652 -32.9132 -5.61916 GPRESSURE: 44081500 -377.192 -158.211 73.0721 -165.168 -418.657 64.4524 6.67442 -286.998 -152.303 PRESSAVG: 44081500 2.14724 14.3498 -34.6187 14.3498 3.2087 50.1514 -34.6187 50.1514 -22.5296 GPRESSAVG: 44081500 2.08278 14.8758 -33.2946 12.5372 2.06612 49.0861 -34.9944 47.7498 -23.0013 TIMING: 44081500 CPU: 50036.3, 0.00925911/step Wall: 50036.3, 0.00925911/step, 15.2222 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44081500 1892.7300 10546.1995 6829.3549 80.6744 -81083.6833 302.2397 0.0000 0.0000 24501.8231 -36930.6616 311.3724 -61432.4847 -36752.1337 310.9256 -330.6843 -316.0507 350047.1712 -5.7246 -6.2841 PRESSURE: 44082000 207.371 13.5217 -98.4253 13.5217 -12.1701 283.379 -98.4253 283.379 -492.555 GPRESSURE: 44082000 137.401 -86.6593 -103.547 107.934 66.134 330.231 -33.5779 249.282 -515.73 PRESSAVG: 44082000 -45.3206 4.63906 29.0678 4.63906 31.0679 47.0184 29.0678 47.0184 12.0284 GPRESSAVG: 44082000 -44.0104 5.31853 27.7638 6.03638 29.8716 48.0938 28.6262 50.1264 11.9085 TIMING: 44082000 CPU: 50041, 0.0093154/step Wall: 50041, 0.0093154/step, 15.3135 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44082000 1931.1296 10487.5147 6918.4675 70.1732 -81250.8340 578.5018 0.0000 0.0000 24343.4312 -36921.6159 309.3595 -61265.0471 -36757.5556 310.2724 -99.1180 -104.0649 349155.6283 -0.7414 -0.7435 PRESSURE: 44082500 143.102 75.2633 -141.115 75.2633 -268.938 -219.735 -141.115 -219.735 -255.716 GPRESSURE: 44082500 130.508 160.534 53.9189 99.9725 -110.193 -210.303 -48.417 -316.624 -368.063 PRESSAVG: 44082500 15.5953 37.287 -17.8936 37.287 -20.1147 19.1888 -17.8936 19.1888 -17.0932 GPRESSAVG: 44082500 15.5487 36.4457 -17.3111 37.5535 -18.8803 18.467 -16.9591 18.4493 -17.5258 TIMING: 44082500 CPU: 50045.7, 0.0093485/step Wall: 50045.7, 0.0093485/step, 15.3666 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44082500 1939.4109 10448.6608 6840.6354 92.2689 -81414.2328 658.8709 0.0000 0.0000 24319.6906 -37114.6953 309.0578 -61434.3859 -36936.7518 310.8578 -127.1838 -115.9159 349902.2465 -7.2042 -6.9525 LDB: ============= START OF LOAD BALANCING ============== 50048.1 LDB: ============== END OF LOAD BALANCING =============== 50048.1 LDB: =============== DONE WITH MIGRATION ================ 50048.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50048.5 LDB: Largest compute 1744 load 0.039579 is 12.0% of average load 0.329265 LDB: Average compute 0.011208 is 3.4% of average load 0.329265 LDB: TIME 50048.5 LOAD: AVG 0.329265 MAX 0.356741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50048.5 LOAD: AVG 0.329265 MAX 0.356741 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50048.5 LOAD: AVG 0.329265 MAX 0.347166 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50048.5 LDB: =============== DONE WITH MIGRATION ================ 50048.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44083000 -389.31 -43.8506 -546.126 -43.8506 144 61.8398 -546.126 61.8398 -75.1162 GPRESSURE: 44083000 -351.67 -152.123 -522.474 70.8962 86.7832 -4.24268 -449.566 229.853 -28.0019 PRESSAVG: 44083000 -73.1682 -3.16944 -55.7516 -3.16944 71.7201 -1.94226 -55.7516 -1.94226 -17.4758 GPRESSAVG: 44083000 -72.2623 -2.59208 -56.2352 -2.11886 72.3161 -2.10594 -55.7999 -2.19735 -17.1066 TIMING: 44083000 CPU: 50050.3, 0.00929056/step Wall: 50050.3, 0.00929056/step, 15.2701 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44083000 1927.2847 10567.6488 6898.3237 93.7066 -81276.1902 486.2093 0.0000 0.0000 24241.3946 -37061.6225 308.0628 -61303.0171 -36893.5246 310.2884 -106.8086 -97.6297 349620.3502 -6.3080 -5.6842 PRESSURE: 44083500 -277.323 265.966 -80.2829 265.966 32.6976 71.4067 -80.2829 71.4067 -122.547 GPRESSURE: 44083500 -307.135 280.53 -202.943 107.422 22.2935 11.5531 145.693 63.467 38.9187 PRESSAVG: 44083500 19.6966 -13.7766 -9.58177 -13.7766 39.482 43.8611 -9.58176 43.8611 0.41948 GPRESSAVG: 44083500 18.948 -15.2565 -9.49521 -14.0455 38.5204 46.08 -9.48486 42.631 0.821333 TIMING: 44083500 CPU: 50055, 0.00931574/step Wall: 50055, 0.00931574/step, 15.3102 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44083500 1904.1452 10343.6558 6912.8187 80.3048 -81220.2369 722.5174 0.0000 0.0000 24378.7506 -36878.0444 309.8083 -61256.7950 -36699.1608 310.5638 -122.3909 -81.9742 350664.9127 19.8660 19.4299 PRESSURE: 44084000 172.454 -92.059 -146.383 -92.059 496.192 108.85 -146.383 108.85 53.7252 GPRESSURE: 44084000 252.325 76.2708 -194.741 50.8223 406.116 206.004 8.03738 -127.893 59.8168 PRESSAVG: 44084000 -21.5746 70.7541 -40.5236 70.7541 19.0888 -43.792 -40.5236 -43.792 7.99237 GPRESSAVG: 44084000 -20.508 72.655 -41.6842 69.3647 20.4094 -45.373 -39.7819 -42.6867 7.0501 TIMING: 44084000 CPU: 50059.6, 0.00926548/step Wall: 50059.6, 0.00926548/step, 15.2263 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44084000 1866.2976 10583.2044 6916.5053 90.0905 -81180.3588 539.2694 0.0000 0.0000 24424.2659 -36760.7257 310.3867 -61184.9917 -36586.6466 310.7234 240.7902 239.4192 350615.8159 1.8355 2.3171 LDB: ============= START OF LOAD BALANCING ============== 50063 LDB: ============== END OF LOAD BALANCING =============== 50063 LDB: =============== DONE WITH MIGRATION ================ 50063 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50063.4 LDB: Largest compute 3083 load 0.040624 is 12.3% of average load 0.329234 LDB: Average compute 0.011242 is 3.4% of average load 0.329234 LDB: TIME 50063.4 LOAD: AVG 0.329234 MAX 0.351852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50063.4 LOAD: AVG 0.329234 MAX 0.351852 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50063.4 LOAD: AVG 0.329234 MAX 0.346965 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50063.4 LDB: =============== DONE WITH MIGRATION ================ 50063.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44084500 159.148 77.7124 -249.498 77.7124 -145.839 -125.949 -249.498 -125.949 -255.951 GPRESSURE: 44084500 138.119 89.0386 -142.008 15.0742 -112.689 48.0994 -103.098 -180.998 -229.804 PRESSAVG: 44084500 -7.06913 51.0501 3.84712 51.0501 46.6047 27.2951 3.84712 27.2951 20.9597 GPRESSAVG: 44084500 -8.56332 50.6793 5.73306 50.879 47.3722 27.7711 5.37802 26.1055 20.3336 TIMING: 44084500 CPU: 50064.3, 0.00928305/step Wall: 50064.3, 0.00928305/step, 15.2539 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44084500 1922.5957 10489.6784 6867.1693 84.8371 -81187.7253 512.3980 0.0000 0.0000 24429.4751 -36881.5717 310.4529 -61311.0468 -36697.2207 311.5473 -80.8805 -68.1247 350907.9836 20.1651 19.7142 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 333.788 -109.408 -73.8918 -109.408 180.389 360.389 -73.8918 360.389 511.538 GPRESSURE: 44085000 361.893 -225.082 -139.15 90.5239 199.642 194.42 -29.8042 338.382 528.935 PRESSAVG: 44085000 4.40589 30.4989 30.6053 30.4989 -11.8963 -12.9933 30.6053 -12.9933 1.18531 GPRESSAVG: 44085000 4.22847 31.7196 29.7036 31.1075 -12.4389 -13.0472 30.4158 -13.8757 1.99985 TIMING: 44085000 CPU: 50068.9, 0.00937914/step Wall: 50068.9, 0.00937913/step, 15.4104 hours remaining, 3907.785156 MB of memory 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 1875.3758 10587.1749 6907.3539 96.8241 -81224.7801 595.5723 0.0000 0.0000 24438.7643 -36723.7148 310.5710 -61162.4792 -36537.6368 311.3637 341.9050 363.4903 350621.3077 -2.1017 -2.0702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44085000 PRESSURE: 44085500 -259.877 -77.0121 -372.659 -77.0121 -334.114 -169.836 -372.659 -169.836 -394.8 GPRESSURE: 44085500 -178.169 -127.077 -403.595 -108.296 -352.5 -32.3346 -400.386 251.849 -393.628 PRESSAVG: 44085500 -6.60372 -23.388 -22.3148 -23.388 -2.84747 -21.0079 -22.3148 -21.0079 21.8204 GPRESSAVG: 44085500 -7.47989 -23.6085 -22.9619 -24.4808 -1.88704 -21.3605 -23.7175 -19.3029 22.2833 TIMING: 44085500 CPU: 50073.6, 0.0092722/step Wall: 50073.6, 0.0092722/step, 15.2334 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44085500 1924.5701 10535.2796 6852.2914 94.0177 -81086.5244 410.1899 0.0000 0.0000 24339.2443 -36930.9316 309.3063 -61270.1759 -36757.0925 311.6330 -329.5971 -308.0989 350443.5326 4.1231 4.3055 LDB: ============= START OF LOAD BALANCING ============== 50077.9 LDB: ============== END OF LOAD BALANCING =============== 50077.9 LDB: =============== DONE WITH MIGRATION ================ 50077.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50078.3 LDB: Largest compute 454 load 0.042770 is 13.0% of average load 0.329066 LDB: Average compute 0.011212 is 3.4% of average load 0.329066 LDB: TIME 50078.3 LOAD: AVG 0.329066 MAX 0.351371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50078.3 LOAD: AVG 0.329066 MAX 0.351371 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50078.3 LOAD: AVG 0.329066 MAX 0.346947 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50078.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50078.3 PRESSURE: 44086000 442.639 -110.001 -162.343 -110.001 419.58 248.992 -162.343 248.992 240.357 GPRESSURE: 44086000 582.584 -167.235 -130.475 -81.4882 473.869 262.559 116.604 267.681 125.563 PRESSAVG: 44086000 -6.06733 -4.67005 48.7196 -4.67005 -7.77277 -7.23739 48.7196 -7.23739 26.2641 GPRESSAVG: 44086000 -6.10425 -4.08699 47.7606 -6.19257 -5.63315 -7.86406 51.8863 -7.00645 25.6453 TIMING: 44086000 CPU: 50078.2, 0.00926492/step Wall: 50078.2, 0.00926492/step, 15.2202 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44086000 1910.0760 10524.5499 6881.5560 73.2827 -81553.9242 837.7530 0.0000 0.0000 24278.7198 -37047.9869 308.5371 -61326.7067 -36877.4782 311.0090 367.5256 394.0054 349677.1081 4.1413 4.6360 PRESSURE: 44086500 22.5614 232.998 -162.539 232.998 -160.569 -81.8267 -162.539 -81.8267 775.069 GPRESSURE: 44086500 49.8466 428.886 -142.058 161.283 -132.299 -241.879 -159.023 -16.261 710.752 PRESSAVG: 44086500 -52.0951 4.97429 26.0488 4.97429 46.6776 4.74946 26.0488 4.74946 7.68158 GPRESSAVG: 44086500 -52.6873 4.54301 26.6131 5.96039 47.5122 5.21613 23.876 3.33851 7.56862 TIMING: 44086500 CPU: 50082.8, 0.00920528/step Wall: 50082.8, 0.00920528/step, 15.1209 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44086500 1901.3164 10286.3039 6853.4652 91.7072 -81235.9335 726.1012 0.0000 0.0000 24382.9605 -36994.0792 309.8618 -61377.0397 -36824.1250 309.1502 212.3538 209.4331 351090.0736 0.7547 0.7979 PRESSURE: 44087000 -216.427 326.745 97.421 326.745 -18.367 -134.764 97.421 -134.764 175.524 GPRESSURE: 44087000 -240.946 142.243 218.472 294.795 72.2659 -207.662 -108.262 -230.756 165.499 PRESSAVG: 44087000 -56.175 -40.8489 -27.8058 -40.8489 32.2482 -25.6551 -27.8058 -25.6551 -7.3577 GPRESSAVG: 44087000 -56.5367 -41.1722 -26.7961 -40.8427 31.3763 -24.2764 -29.3808 -25.6588 -6.80778 TIMING: 44087000 CPU: 50087.5, 0.00933838/step Wall: 50087.5, 0.00933838/step, 15.3383 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44087000 1888.8017 10294.8000 6869.5635 95.0085 -81271.3041 514.4584 0.0000 0.0000 24494.8135 -37113.8586 311.2833 -61608.6721 -36939.3380 309.2861 -19.7565 -1.0601 349689.3828 -10.4282 -10.6561 LDB: ============= START OF LOAD BALANCING ============== 50092.7 LDB: ============== END OF LOAD BALANCING =============== 50092.7 LDB: =============== DONE WITH MIGRATION ================ 50092.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50093.1 LDB: Largest compute 3084 load 0.044960 is 13.7% of average load 0.329154 LDB: Average compute 0.011193 is 3.4% of average load 0.329154 LDB: TIME 50093.1 LOAD: AVG 0.329154 MAX 0.359753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50093.1 LOAD: AVG 0.329154 MAX 0.359753 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50093.1 LOAD: AVG 0.329154 MAX 0.346614 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50093.1 LDB: =============== DONE WITH MIGRATION ================ 50093.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44087500 -96.5103 160.663 78.7148 160.663 -193.887 -217.122 78.7148 -217.122 -693.588 GPRESSURE: 44087500 -29.1175 268.994 147.258 167.544 -117.711 -178.955 -79.3361 -248.542 -728.167 PRESSAVG: 44087500 -30.2745 16.5467 -13.7079 16.5467 -16.7621 -25.1396 -13.7079 -25.1396 10.6595 GPRESSAVG: 44087500 -29.3874 17.778 -12.8615 15.1133 -18.7353 -26.4114 -12.9251 -25.9438 12.0682 TIMING: 44087500 CPU: 50092.1, 0.00930955/step Wall: 50092.1, 0.00930955/step, 15.2896 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44087500 1887.5412 10453.5051 6863.3369 96.8517 -81403.3015 535.5113 0.0000 0.0000 24370.9090 -37195.6463 309.7087 -61566.5553 -37019.9521 309.5859 -327.9951 -291.6652 349890.2404 -12.1257 -12.0181 PRESSURE: 44088000 -460.79 -97.8168 99.6749 -97.8168 192.671 96.7483 99.6749 96.7483 43.5787 GPRESSURE: 44088000 -371.781 55.337 -7.4885 -96.531 142.287 51.6234 104.589 141.404 131.801 PRESSAVG: 44088000 -17.3693 72.4493 3.86501 72.4493 83.4088 21.1711 3.86501 21.1711 -13.1961 GPRESSAVG: 44088000 -19.0196 71.9676 3.24948 72.6586 83.9854 22.3382 2.74606 18.5987 -14.465 TIMING: 44088000 CPU: 50096.8, 0.0093101/step Wall: 50096.8, 0.0093101/step, 15.2892 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44088000 1897.7022 10375.1057 6893.7754 83.0835 -81058.3092 635.1975 0.0000 0.0000 24451.6443 -36721.8007 310.7347 -61173.4450 -36539.6696 309.8819 -74.8468 -32.5643 351613.0149 17.6145 16.8336 PRESSURE: 44088500 -115.199 157.444 -396.105 157.444 8.59074 -188.342 -396.105 -188.342 -577.977 GPRESSURE: 44088500 8.65424 244.529 -498.877 120.187 27.5385 -250.333 -428.515 -143.336 -596.142 PRESSAVG: 44088500 -39.5617 -33.7313 -48.6195 -33.7313 24.5247 -64.3778 -48.6195 -64.3778 21.4308 GPRESSAVG: 44088500 -39.2807 -33.472 -48.0428 -33.3199 23.371 -63.2878 -48.7002 -62.1503 22.6584 TIMING: 44088500 CPU: 50101.4, 0.00927668/step Wall: 50101.4, 0.00927668/step, 15.2331 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44088500 1901.8738 10415.2522 6891.3641 95.7300 -81011.0142 439.0261 0.0000 0.0000 24556.7371 -36711.0309 312.0702 -61267.7680 -36536.0582 311.9108 -228.1951 -186.6497 350323.7308 2.1313 2.2496 LDB: ============= START OF LOAD BALANCING ============== 50107.6 LDB: ============== END OF LOAD BALANCING =============== 50107.6 LDB: =============== DONE WITH MIGRATION ================ 50107.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50108 LDB: Largest compute 3084 load 0.042667 is 13.0% of average load 0.329268 LDB: Average compute 0.011223 is 3.4% of average load 0.329268 LDB: TIME 50108 LOAD: AVG 0.329268 MAX 0.351775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50108 LOAD: AVG 0.329268 MAX 0.351775 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50108 LOAD: AVG 0.329268 MAX 0.347167 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50108 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50108 PRESSURE: 44089000 -152.089 -97.5574 107.482 -97.5574 191.931 141.133 107.482 141.133 -14.978 GPRESSURE: 44089000 -168.894 -191.78 294.476 -29.8442 313.492 41.1931 62.4372 250.348 -102.972 PRESSAVG: 44089000 -52.6995 -59.0523 69.037 -59.0523 31.9671 -17.1073 69.037 -17.1073 -3.04213 GPRESSAVG: 44089000 -52.5653 -58.8878 68.8498 -59.3302 33.9573 -16.7194 68.6035 -18.7715 -6.33461 TIMING: 44089000 CPU: 50106.1, 0.00927686/step Wall: 50106.1, 0.00927685/step, 15.2321 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44089000 1933.4480 10643.8320 6901.4213 88.2981 -81320.2475 627.4830 0.0000 0.0000 24569.5624 -36556.2027 312.2332 -61125.7651 -36373.7225 313.1128 8.2881 13.8753 351193.8988 -7.9248 -8.3142 PRESSURE: 44089500 214.91 5.43706 -135.926 5.43706 311.779 -2.17145 -135.926 -2.17145 -198.661 GPRESSURE: 44089500 164.497 -8.45136 -60.8576 23.1637 449.938 256.408 -43.8722 3.62855 -177.214 PRESSAVG: 44089500 -81.3306 35.4469 3.3816 35.4469 43.8761 -26.6165 3.3816 -26.6165 19.7799 GPRESSAVG: 44089500 -82.5676 35.2461 3.1823 36.1927 44.2184 -27.5938 4.66111 -28.4996 21.6371 TIMING: 44089500 CPU: 50110.7, 0.00929697/step Wall: 50110.7, 0.00929697/step, 15.2638 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44089500 1885.7314 10566.6571 6936.2124 82.8959 -81590.1357 883.9122 0.0000 0.0000 24495.3638 -36739.3629 311.2903 -61234.7267 -36568.5585 311.9287 109.3429 145.7406 350380.3181 -5.8915 -5.5707 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 -38.407 -42.6845 16.4167 -42.6845 -80.8388 340.253 16.4167 340.253 -16.7318 GPRESSURE: 44090000 103.466 -14.5753 118.376 144.271 -134.559 149.206 -72.59 387.012 -16.2304 PRESSAVG: 44090000 17.2919 -4.76359 35.532 -4.76359 -17.4764 21.3485 35.532 21.3485 5.72823 GPRESSAVG: 44090000 18.0655 -4.65148 35.2647 -5.41988 -18.0694 21.5397 34.8894 20.5746 6.15449 TIMING: 44090000 CPU: 50115.4, 0.00934137/step Wall: 50115.4, 0.00934137/step, 15.3354 hours remaining, 3907.785156 MB of memory 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 1939.2605 10472.1443 6904.4013 89.3959 -81272.5952 751.9052 0.0000 0.0000 24502.3809 -36613.1071 311.3794 -61115.4880 -36448.8715 311.7332 -45.3259 -15.7746 351749.1949 1.8479 2.0502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44090000 PRESSURE: 44090500 -163.033 -6.78895 -176.166 -6.78895 225.507 -203.368 -176.166 -203.368 -102.477 GPRESSURE: 44090500 -83.4124 22.5141 -157.417 -117.865 248.41 -22.814 -46.9981 -336.596 -148.56 PRESSAVG: 44090500 -26.0061 -24.619 7.82325 -24.619 4.93881 53.6908 7.82325 53.6908 -24.525 GPRESSAVG: 44090500 -28.2952 -26.0021 6.51005 -23.4515 4.84526 54.8801 7.29059 52.9024 -24.4876 TIMING: 44090500 CPU: 50120, 0.00931472/step Wall: 50120, 0.00931472/step, 15.2904 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44090500 1947.8872 10439.2878 6860.6400 84.8989 -81088.4520 454.1563 0.0000 0.0000 24554.2006 -36747.3811 312.0380 -61301.5817 -36565.8902 311.2566 -13.3343 5.4793 350697.0887 -15.1974 -15.9792 LDB: ============= START OF LOAD BALANCING ============== 50122.5 LDB: ============== END OF LOAD BALANCING =============== 50122.5 LDB: =============== DONE WITH MIGRATION ================ 50122.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50122.9 LDB: Largest compute 3084 load 0.042248 is 12.8% of average load 0.329023 LDB: Average compute 0.011202 is 3.4% of average load 0.329023 LDB: TIME 50122.9 LOAD: AVG 0.329023 MAX 0.351712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50122.9 LOAD: AVG 0.329023 MAX 0.351712 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50122.9 LOAD: AVG 0.329023 MAX 0.346814 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50122.9 LDB: =============== DONE WITH MIGRATION ================ 50122.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44091000 462.368 344.858 345.909 344.858 -86.9013 -53.4326 345.909 -53.4326 531.923 GPRESSURE: 44091000 442.606 223.498 268.429 459.547 116.52 -122.047 258.246 256.954 397.683 PRESSAVG: 44091000 26.8863 -6.88688 -3.71548 -6.88688 -86.5819 -16.358 -3.71548 -16.358 -16.0173 GPRESSAVG: 44091000 27.4679 -4.89253 -5.20158 -7.09264 -85.0566 -17.9251 -4.45202 -14.6682 -16.2804 TIMING: 44091000 CPU: 50124.7, 0.00929314/step Wall: 50124.7, 0.00929313/step, 15.2536 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44091000 1931.8005 10336.0056 6877.8793 83.5220 -81535.6996 742.1674 0.0000 0.0000 24447.5898 -37116.7349 310.6832 -61564.3247 -36937.5709 310.6067 302.4633 318.9363 351664.7226 -25.2376 -24.6230 PRESSURE: 44091500 -298.126 -23.9604 -195.582 -23.9604 362.916 -128.826 -195.582 -128.826 54.5661 GPRESSURE: 44091500 -339.017 2.77942 -190.583 129.112 402.685 -114.165 -39.8461 -65.8092 58.6587 PRESSAVG: 44091500 57.1658 10.8483 -52.7461 10.8483 -16.2378 -42.8633 -52.7461 -42.8633 5.53118 GPRESSAVG: 44091500 55.3451 10.3637 -52.8674 9.88502 -15.9047 -42.4171 -49.3658 -43.5961 7.2025 TIMING: 44091500 CPU: 50129.4, 0.00933056/step Wall: 50129.4, 0.00933056/step, 15.3138 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44091500 1916.3458 10400.9300 6871.9864 91.2602 -81225.3997 525.8379 0.0000 0.0000 24467.4240 -36951.6154 310.9352 -61419.0394 -36769.8435 310.8532 39.7855 40.7755 352219.3370 15.4864 15.5476 PRESSURE: 44092000 -492.642 -112.407 -93.64 -112.407 324.577 8.74841 -93.64 8.74841 197.802 GPRESSURE: 44092000 -364.386 -113.723 -52.9371 103.534 392.139 54.8049 -39.8693 -89.4235 113.144 PRESSAVG: 44092000 -37.6312 -32.0199 60.8984 -32.0199 -5.36084 17.3535 60.8984 17.3535 1.0794 GPRESSAVG: 44092000 -36.0647 -32.3574 62.6815 -30.2651 -7.18918 16.7531 59.276 17.2767 2.85746 TIMING: 44092000 CPU: 50134, 0.00928643/step Wall: 50134, 0.00928643/step, 15.2401 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44092000 1894.4889 10440.3151 6836.4572 85.8459 -81144.6569 802.9057 0.0000 0.0000 24390.7568 -36693.8872 309.9609 -61084.6440 -36514.5848 311.0631 9.9125 46.9658 352580.8979 -13.9709 -13.4655 LDB: ============= START OF LOAD BALANCING ============== 50137.4 LDB: ============== END OF LOAD BALANCING =============== 50137.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50137.4 LDB: ============= START OF LOAD BALANCING ============== 50137.8 LDB: Largest compute 3020 load 0.040174 is 12.2% of average load 0.328091 LDB: Average compute 0.011185 is 3.4% of average load 0.328091 LDB: TIME 50137.8 LOAD: AVG 0.328091 MAX 0.358548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50137.8 LOAD: AVG 0.328091 MAX 0.358548 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50137.8 LOAD: AVG 0.328091 MAX 0.345458 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50137.8 LDB: =============== DONE WITH MIGRATION ================ 50137.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44092500 64.7613 -189.113 34.1506 -189.113 -34.5281 210.677 34.1506 210.677 -154.587 GPRESSURE: 44092500 82.3122 -202.443 148.313 -188.971 -76.863 286.317 -43.0142 110.42 -8.49442 PRESSAVG: 44092500 1.664 32.069 67.9413 32.069 13.6079 -3.83675 67.9413 -3.83675 -15.1004 GPRESSAVG: 44092500 1.2436 33.6415 67.8719 31.229 14.3495 -3.86967 66.9491 -3.52484 -15.0725 TIMING: 44092500 CPU: 50138.7, 0.00936273/step Wall: 50138.7, 0.00936273/step, 15.364 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44092500 1867.3663 10393.8980 6907.2767 92.5956 -81671.8461 668.3475 0.0000 0.0000 24422.4940 -37319.8680 310.3642 -61742.3620 -37144.8333 309.3720 -41.4513 -1.0151 350121.1482 0.0572 0.1735 PRESSURE: 44093000 219.334 251.128 -82.1031 251.128 412.325 -48.286 -82.1031 -48.286 -135.48 GPRESSURE: 44093000 196.734 311.432 -153.161 251.048 294.56 53.2168 68.5703 -93.0904 24.0976 PRESSAVG: 44093000 -29.9646 47.2602 26.7569 47.2602 24.4475 -23.8568 26.7569 -23.8568 11.5824 GPRESSAVG: 44093000 -30.4667 46.0448 26.3641 46.9821 25.8357 -22.6544 27.4597 -23.7793 10.3027 TIMING: 44093000 CPU: 50143.3, 0.00933054/step Wall: 50143.3, 0.00933054/step, 15.3099 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44093000 1858.6610 10410.5041 6852.1866 86.3831 -81748.0578 757.1927 0.0000 0.0000 24492.8298 -37290.3004 311.2581 -61783.1303 -37104.1873 309.3428 165.3928 171.7972 348930.7725 2.0218 1.8906 PRESSURE: 44093500 -33.013 96.6389 71.9195 96.6389 41.7639 -121.248 71.9195 -121.248 108.699 GPRESSURE: 44093500 18.4953 21.6178 16.1624 61.5699 -7.61132 -290.545 71.8497 -305.983 148.406 PRESSAVG: 44093500 -58.4634 24.1072 3.16615 24.1072 41.8084 -0.696059 3.16615 -0.696059 -19.3254 GPRESSAVG: 44093500 -59.3815 23.2363 2.66191 23.3534 41.3666 -1.92464 1.99126 -0.736604 -18.8679 TIMING: 44093500 CPU: 50148, 0.00926417/step Wall: 50148, 0.00926417/step, 15.1997 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44093500 1965.0910 10409.2906 6868.5725 92.5642 -81608.3693 727.0773 0.0000 0.0000 24286.2615 -37259.5122 308.6330 -61545.7737 -37092.4800 308.7832 39.1501 53.0966 351019.5998 -11.9935 -12.2943 LDB: ============= START OF LOAD BALANCING ============== 50152.3 LDB: ============== END OF LOAD BALANCING =============== 50152.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50152.3 LDB: ============= START OF LOAD BALANCING ============== 50152.7 LDB: Largest compute 3083 load 0.045178 is 13.8% of average load 0.327916 LDB: Average compute 0.011194 is 3.4% of average load 0.327916 LDB: TIME 50152.7 LOAD: AVG 0.327916 MAX 0.356351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50152.7 LOAD: AVG 0.327916 MAX 0.356351 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50152.7 LOAD: AVG 0.327916 MAX 0.344731 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50152.7 LDB: =============== DONE WITH MIGRATION ================ 50152.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44094000 -145.494 -74.0613 -327.974 -74.0613 145.268 155.319 -327.974 155.319 258.948 GPRESSURE: 44094000 -100.717 -3.37673 -320.733 -3.92473 62.9503 88.8146 -453.396 109.01 328.61 PRESSAVG: 44094000 8.97261 30.8188 78.4667 30.8188 47.0346 -7.09554 78.4667 -7.09554 -4.56508 GPRESSAVG: 44094000 10.3769 30.1381 79.5893 32.0976 45.5419 -5.80109 78.1567 -4.87538 -3.3867 TIMING: 44094000 CPU: 50152.6, 0.00931255/step Wall: 50152.6, 0.00931255/step, 15.2778 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44094000 1924.4426 10365.9112 6813.8504 97.0907 -81672.4112 764.2904 0.0000 0.0000 24566.4744 -37140.3516 312.1940 -61706.8259 -36960.3395 310.3516 86.2404 96.9477 350438.7707 17.1474 17.5107 PRESSURE: 44094500 549.568 189.558 47.7533 189.558 416.468 -223.047 47.7533 -223.047 388.137 GPRESSURE: 44094500 585.939 203.484 68.9543 44.2866 483.827 -72.9378 124.321 -216.488 342.947 PRESSAVG: 44094500 23.8192 -17.7578 9.086 -17.7578 3.72231 74.9906 9.086 74.9906 32.0482 GPRESSAVG: 44094500 25.5232 -17.1237 8.20962 -19.4681 3.67267 74.9567 10.4768 74.3493 30.9122 TIMING: 44094500 CPU: 50157.3, 0.00929773/step Wall: 50157.3, 0.00929773/step, 15.2522 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44094500 1883.9397 10377.2048 6912.7718 94.3169 -81513.3705 791.9386 0.0000 0.0000 24475.8507 -36977.3479 311.0423 -61453.1986 -36803.8667 309.5782 451.3910 470.9045 350204.4231 19.8632 20.0360 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 -12.3192 296.986 -122.365 296.986 -599.913 254.277 -122.365 254.277 -259.057 GPRESSURE: 44095000 -54.8581 187.024 -284.214 238.761 -656.794 431.868 -193.444 242.631 -148.254 PRESSAVG: 44095000 38.0908 -8.67515 -49.3576 -8.67515 58.7025 3.14527 -49.3576 3.14527 24.3997 GPRESSAVG: 44095000 37.9062 -10.413 -49.6222 -8.49571 59.0193 3.60361 -47.3557 4.45321 23.4528 TIMING: 44095000 CPU: 50161.9, 0.0092699/step Wall: 50161.9, 0.0092699/step, 15.2052 hours remaining, 3907.785156 MB of memory 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 1944.7555 10341.2610 6906.0629 86.3622 -81217.1895 492.8467 0.0000 0.0000 24382.9164 -37062.9847 309.8613 -61445.9011 -36888.6508 310.2945 -290.4296 -286.6353 351319.6622 40.3977 40.1261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44095000 LDB: ============= START OF LOAD BALANCING ============== 50167.2 LDB: ============== END OF LOAD BALANCING =============== 50167.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50167.2 LDB: ============= START OF LOAD BALANCING ============== 50167.5 LDB: Largest compute 454 load 0.042872 is 13.0% of average load 0.329151 LDB: Average compute 0.011206 is 3.4% of average load 0.329151 LDB: TIME 50167.5 LOAD: AVG 0.329151 MAX 0.353007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50167.5 LOAD: AVG 0.329151 MAX 0.353007 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50167.5 LOAD: AVG 0.329151 MAX 0.346991 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50167.5 LDB: =============== DONE WITH MIGRATION ================ 50167.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44095500 -458.069 257.45 355.028 257.45 48.6465 118.381 355.028 118.381 -177.479 GPRESSURE: 44095500 -439.438 232.451 203.077 259.904 -30.9376 220.92 294.775 128.239 -42.2818 PRESSAVG: 44095500 -0.712365 2.78257 21.5917 2.78257 34.7285 -26.5143 21.5917 -26.5143 7.69709 GPRESSAVG: 44095500 -1.43508 3.61091 20.0619 3.16562 35.2372 -25.584 19.8574 -29.06 7.79599 TIMING: 44095500 CPU: 50166.6, 0.00930892/step Wall: 50166.6, 0.00930892/step, 15.2679 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44095500 1958.4507 10245.7576 6855.8666 88.8081 -81286.6730 726.7794 0.0000 0.0000 24396.3775 -37014.6331 310.0323 -61411.0106 -36832.4553 310.8790 -195.6337 -170.8857 350236.1442 13.9044 13.8660 PRESSURE: 44096000 -142.14 130.515 -280.03 130.515 -464.815 137.186 -280.03 137.186 -59.7112 GPRESSURE: 44096000 -198.404 114.17 -143.669 230.518 -400.192 31.9792 -217.364 281.024 46.9045 PRESSAVG: 44096000 47.5892 24.3696 69.9328 24.3696 -13.4287 -18.2051 69.9328 -18.2051 -2.96707 GPRESSAVG: 44096000 46.396 24.4097 71.0969 26.4679 -15.1107 -16.4105 71.3752 -17.6353 -4.07273 TIMING: 44096000 CPU: 50171.2, 0.00929184/step Wall: 50171.2, 0.00929184/step, 15.2386 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44096000 1926.6736 10399.4985 6910.9891 95.4555 -81072.0247 507.8140 0.0000 0.0000 24209.2360 -37022.3580 307.6541 -61231.5940 -36844.4850 310.1001 -222.2222 -183.8974 351603.5214 10.3978 9.0709 PRESSURE: 44096500 156.436 28.6655 232.273 28.6655 323.021 -36.2966 232.273 -36.2966 4.75081 GPRESSURE: 44096500 184.676 -6.82528 272.799 -4.78782 222.54 -45.0337 345.29 -319.949 123.878 PRESSAVG: 44096500 -5.66344 4.19682 -8.77058 4.19682 -20.2963 -17.2551 -8.77058 -17.2551 25.0538 GPRESSAVG: 44096500 -2.5258 4.28736 -6.72301 3.87692 -19.5831 -18.5191 -7.96234 -16.8432 24.0602 TIMING: 44096500 CPU: 50175.9, 0.00931544/step Wall: 50175.9, 0.00931544/step, 15.276 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44096500 1893.9550 10382.7929 6828.0348 92.0727 -81124.4070 550.8331 0.0000 0.0000 24264.5454 -37112.1732 308.3570 -61376.7186 -36928.3466 309.8185 161.4027 177.0311 350698.8435 -0.3020 0.6504 LDB: ============= START OF LOAD BALANCING ============== 50182.1 LDB: ============== END OF LOAD BALANCING =============== 50182.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50182.1 LDB: ============= START OF LOAD BALANCING ============== 50182.4 LDB: Largest compute 3084 load 0.043994 is 13.4% of average load 0.327160 LDB: Average compute 0.011174 is 3.4% of average load 0.327160 LDB: TIME 50182.4 LOAD: AVG 0.32716 MAX 0.354908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50182.4 LOAD: AVG 0.32716 MAX 0.354908 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50182.4 LOAD: AVG 0.32716 MAX 0.344575 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50182.4 LDB: =============== DONE WITH MIGRATION ================ 50182.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44097000 162.725 -99.8869 -250.003 -99.8869 385.519 -58.6371 -250.003 -58.6371 321.772 GPRESSURE: 44097000 135.594 -202.629 -154.409 -156.424 393.804 -131.297 27.5317 -178.861 379.901 PRESSAVG: 44097000 34.4833 -33.5631 -17.0368 -33.5631 -24.9046 24.7745 -17.0368 24.7745 18.3891 GPRESSAVG: 44097000 33.3503 -31.7465 -18.5291 -33.3051 -24.7929 23.9734 -17.5445 24.8067 18.8876 TIMING: 44097000 CPU: 50180.5, 0.00933711/step Wall: 50180.5, 0.00933711/step, 15.3103 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44097000 1872.3185 10432.2207 6852.4802 84.0190 -81446.4954 549.7190 0.0000 0.0000 24409.5706 -37246.1675 310.2000 -61655.7380 -37064.5017 309.2173 290.0054 303.0997 350583.7485 9.3226 9.1483 PRESSURE: 44097500 284.375 -306.925 -25.9667 -306.925 400.509 398.042 -25.9667 398.042 -181.422 GPRESSURE: 44097500 407.577 -307.604 100.904 -219.821 289.85 263.941 -66.3039 259.976 -135.559 PRESSAVG: 44097500 -31.9958 -32.7807 -29.6797 -32.7807 86.9331 -5.16074 -29.6797 -5.16074 -21.4612 GPRESSAVG: 44097500 -33.9531 -35.4464 -29.7027 -34.3098 87.3329 -5.1963 -28.8962 -5.88086 -20.3766 TIMING: 44097500 CPU: 50185.2, 0.00933042/step Wall: 50185.2, 0.00933042/step, 15.298 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44097500 1913.9922 10435.9786 6882.8923 95.3847 -81557.8062 693.1099 0.0000 0.0000 24576.4880 -36959.9605 312.3212 -61536.4486 -36782.4825 310.4211 167.8207 187.2892 350324.8750 11.1587 11.0011 PRESSURE: 44098000 362.671 -236.387 -61.9413 -236.387 155.458 1.90943 -61.9413 1.90943 -43.1555 GPRESSURE: 44098000 294.501 -290.404 -33.0151 -181.904 241.489 133.652 -7.53541 14.5384 -21.709 PRESSAVG: 44098000 -54.2769 -58.8358 -72.9349 -58.8358 35.9268 22.182 -72.9349 22.182 23.7296 GPRESSAVG: 44098000 -54.5096 -60.2608 -75.3097 -59.3199 34.6498 22.9919 -70.8544 22.8694 23.1985 TIMING: 44098000 CPU: 50189.9, 0.00936437/step Wall: 50189.9, 0.00936437/step, 15.3524 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44098000 1895.8531 10574.2778 6867.4120 102.2315 -81508.3274 696.5901 0.0000 0.0000 24267.7808 -37104.1821 308.3981 -61371.9629 -36927.5125 309.9154 158.3247 171.4272 350130.1827 1.7931 1.1129 PRESSURE: 44098500 280.231 122.515 -368.494 122.515 -231.957 349.506 -368.494 349.506 69.2457 GPRESSURE: 44098500 319.093 76.8754 -250.741 200.808 -131.964 288.234 -482.989 45.4927 53.6089 PRESSAVG: 44098500 17.6258 -46.7657 16.1552 -46.7657 -19.1189 10.4716 16.1552 10.4716 -6.80952 GPRESSAVG: 44098500 17.7195 -46.9568 15.3661 -47.986 -18.4566 9.97759 16.935 7.76843 -6.50767 TIMING: 44098500 CPU: 50194.6, 0.00933972/step Wall: 50194.6, 0.00933972/step, 15.3107 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44098500 1917.5710 10411.9536 6862.8497 89.5705 -81317.6472 514.2139 0.0000 0.0000 24278.1328 -37243.3558 308.5297 -61521.4886 -37068.9719 309.4446 39.1732 80.2459 350895.4660 -2.7676 -2.4149 LDB: ============= START OF LOAD BALANCING ============== 50197 LDB: ============== END OF LOAD BALANCING =============== 50197 LDB: =============== DONE WITH MIGRATION ================ 50197 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50197.4 LDB: Largest compute 454 load 0.043942 is 13.4% of average load 0.328847 LDB: Average compute 0.011228 is 3.4% of average load 0.328847 LDB: TIME 50197.4 LOAD: AVG 0.328847 MAX 0.358912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50197.4 LOAD: AVG 0.328847 MAX 0.358912 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50197.4 LOAD: AVG 0.328847 MAX 0.345325 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50197.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50197.4 PRESSURE: 44099000 243.587 152.644 75.7123 152.644 -165.235 -203.878 75.7123 -203.878 37.5832 GPRESSURE: 44099000 62.9048 210.655 -3.92348 72.1549 -30.1626 -86.5941 52.0581 -134.537 171.872 PRESSAVG: 44099000 14.7074 -8.77759 7.45423 -8.77759 -31.0188 26.0474 7.45423 26.0474 10.8343 GPRESSAVG: 44099000 16.5035 -9.75485 7.21145 -9.72824 -34.7397 25.9881 7.6839 26.5828 12.1625 TIMING: 44099000 CPU: 50199.2, 0.00932027/step Wall: 50199.2, 0.00932027/step, 15.2775 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44099000 1896.4910 10422.2080 6842.3480 96.5015 -81831.2521 864.3599 0.0000 0.0000 23985.0063 -37724.3375 304.8046 -61709.3438 -37549.8611 306.5674 38.6449 68.2046 351589.7002 -1.8257 -2.0246 PRESSURE: 44099500 551.748 98.6346 152.352 98.6346 -18.5217 44.2315 152.352 44.2315 -327.742 GPRESSURE: 44099500 579.755 -6.01187 230.701 -77.3118 -15.2589 280.193 312.638 -84.2521 -233.883 PRESSAVG: 44099500 -1.36704 -4.13022 26.3612 -4.13022 1.30044 33.4468 26.3612 33.4468 -0.31562 GPRESSAVG: 44099500 -0.799013 -3.45638 25.3983 -6.47227 2.35446 32.6449 26.3367 33.9318 -2.62456 TIMING: 44099500 CPU: 50203.9, 0.00926699/step Wall: 50203.9, 0.00926699/step, 15.1888 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44099500 1899.7920 10354.9937 6832.5578 98.9239 -81269.5806 608.8779 0.0000 0.0000 24212.0437 -37262.3915 307.6898 -61474.4352 -37090.8614 308.0950 68.4949 110.2045 352010.0966 -0.1274 -0.3564 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 -502.517 -258.23 12.9747 -258.23 -522.969 106.165 12.9747 106.165 -230.138 GPRESSURE: 44100000 -519.631 -442.742 49.5118 -155.366 -388.299 138.453 131.928 4.28976 -327.97 PRESSAVG: 44100000 44.7466 22.0563 -9.6328 22.0563 -14.2644 10.0153 -9.6328 10.0153 2.27378 GPRESSAVG: 44100000 45.3261 22.7163 -9.6095 23.3085 -15.3165 11.1374 -9.84595 10.9208 2.70993 TIMING: 44100000 CPU: 50208.5, 0.00930373/step Wall: 50208.5, 0.00930373/step, 15.2478 hours remaining, 3907.785156 MB of memory 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 1933.8027 10447.9971 6904.6906 85.8943 -81334.9242 490.2054 0.0000 0.0000 24235.3080 -37237.0259 307.9854 -61472.3340 -37058.9804 308.7567 -418.5412 -411.9671 351800.1262 10.9186 10.9065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44100000 LDB: ============= START OF LOAD BALANCING ============== 50211.9 LDB: ============== END OF LOAD BALANCING =============== 50211.9 LDB: =============== DONE WITH MIGRATION ================ 50211.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50212.3 LDB: Largest compute 3083 load 0.043031 is 13.1% of average load 0.328156 LDB: Average compute 0.011180 is 3.4% of average load 0.328156 LDB: TIME 50212.3 LOAD: AVG 0.328156 MAX 0.350821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50212.3 LOAD: AVG 0.328156 MAX 0.350821 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50212.3 LOAD: AVG 0.328156 MAX 0.345147 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50212.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50212.3 PRESSURE: 44100500 -62.9932 52.2857 220.961 52.2857 239.968 74.71 220.961 74.71 283.546 GPRESSURE: 44100500 78.0486 152.303 331.78 -23.1924 133.949 -30.4823 88.3121 339.012 322.804 PRESSAVG: 44100500 10.926 10.4657 23.2393 10.4657 -21.4412 -13.106 23.2393 -13.106 -38.5232 GPRESSAVG: 44100500 11.7766 10.5577 23.1579 8.78074 -21.1946 -14.4291 23.4256 -13.6796 -38.8037 TIMING: 44100500 CPU: 50213.2, 0.00932097/step Wall: 50213.2, 0.00932097/step, 15.2747 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44100500 1875.8050 10498.4993 6895.0435 87.0897 -81493.0061 699.0482 0.0000 0.0000 24433.2914 -37004.2291 310.5014 -61437.5204 -36826.4416 310.2154 153.5067 178.2672 349798.7547 -16.3461 -16.0739 PRESSURE: 44101000 -426.949 66.3307 392.323 66.3307 -489.903 53.1682 392.323 53.1682 517.304 GPRESSURE: 44101000 -501.565 167.452 196.276 36.9532 -268.581 53.3214 384.116 51.6369 433.083 PRESSAVG: 44101000 -23.7978 1.69394 -37.0461 1.69394 16.2958 19.9693 -37.0461 19.9693 22.154 GPRESSAVG: 44101000 -24.7217 2.24585 -37.2403 0.781484 17.3353 20.4809 -37.1797 21.4277 21.2266 TIMING: 44101000 CPU: 50217.8, 0.00930358/step Wall: 50217.8, 0.00930358/step, 15.245 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44101000 1888.5604 10582.5702 6900.0078 71.1108 -81407.6639 707.9920 0.0000 0.0000 24301.1566 -36956.2660 308.8223 -61257.4226 -36771.7250 310.5086 -133.1824 -112.3545 351153.3745 4.8840 4.6134 PRESSURE: 44101500 71.4508 72.4472 108.84 72.4472 -210.397 -446.5 108.84 -446.5 -195.043 GPRESSURE: 44101500 60.3681 -140.036 222.129 -91.3686 -244.559 -494.305 100.909 -349.295 -115.55 PRESSAVG: 44101500 -45.7106 27.9807 32.1916 27.9807 92.1792 11.7107 32.1916 11.7107 8.31903 GPRESSAVG: 44101500 -47.1675 29.0928 32.1576 29.1122 91.2371 12.379 33.4001 12.1574 7.01285 TIMING: 44101500 CPU: 50222.5, 0.00925811/step Wall: 50222.5, 0.00925811/step, 15.1692 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44101500 1929.0336 10420.9033 6931.3242 100.1370 -81237.1017 559.3575 0.0000 0.0000 24250.9204 -37045.4258 308.1839 -61296.3462 -36874.5102 309.8889 -111.3297 -99.9138 351140.6726 18.2625 17.0275 LDB: ============= START OF LOAD BALANCING ============== 50226.8 LDB: ============== END OF LOAD BALANCING =============== 50226.8 LDB: =============== DONE WITH MIGRATION ================ 50226.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50227.2 LDB: Largest compute 166 load 0.041309 is 12.6% of average load 0.329071 LDB: Average compute 0.011221 is 3.4% of average load 0.329071 LDB: TIME 50227.2 LOAD: AVG 0.329071 MAX 0.362124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50227.2 LOAD: AVG 0.329071 MAX 0.362124 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50227.2 LOAD: AVG 0.329071 MAX 0.346958 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50227.2 LDB: =============== DONE WITH MIGRATION ================ 50227.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44102000 322.767 139.403 27.4213 139.403 94.5509 142.069 27.4213 142.069 -821.615 GPRESSURE: 44102000 271.843 66.7897 14.9207 119.978 153.281 84.7239 69.9423 -53.7636 -763.209 PRESSAVG: 44102000 -0.565968 -10.5385 34.3162 -10.5385 16.748 -38.5116 34.3162 -38.5116 -10.0933 GPRESSAVG: 44102000 -1.56709 -10.4739 33.1212 -11.5653 15.9757 -40.8834 35.2371 -38.1179 -9.83539 TIMING: 44102000 CPU: 50227.1, 0.00935962/step Wall: 50227.1, 0.00935962/step, 15.3342 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44102000 1850.6309 10394.9276 6914.4851 94.1801 -81138.4968 372.3695 0.0000 0.0000 24331.1945 -37180.7091 309.2040 -61511.9035 -36995.9842 310.4523 -134.7659 -112.6948 349448.5947 2.0296 1.5244 PRESSURE: 44102500 752.751 70.6573 2.24244 70.6573 492.605 150.236 2.24244 150.236 306.168 GPRESSURE: 44102500 773.426 4.20188 -42.8283 112.229 512.684 237.277 145.984 170.487 333.585 PRESSAVG: 44102500 -64.0666 -25.778 -0.985196 -25.778 35.8998 -21.9303 -0.985196 -21.9303 19.5806 GPRESSAVG: 44102500 -62.8992 -25.1573 -0.873903 -26.2139 35.066 -23.1375 -1.5841 -19.4015 19.1657 TIMING: 44102500 CPU: 50231.8, 0.00928708/step Wall: 50231.8, 0.00928708/step, 15.214 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44102500 1918.2128 10411.6596 6885.8483 88.2893 -81559.5071 823.4157 0.0000 0.0000 24518.5590 -36913.5225 311.5850 -61432.0815 -36733.9007 310.0588 517.1745 539.8984 350433.1834 -2.8621 -2.8891 PRESSURE: 44103000 -731.512 297.301 -72.9049 297.301 -347.458 94.8016 -72.9049 94.8016 -457.844 GPRESSURE: 44103000 -702.915 348.08 -78.5859 70.8735 -277.284 74.4046 -72.4317 13.792 -484.568 PRESSAVG: 44103000 -101.968 26.5882 26.2825 26.5882 52.0312 19.3793 26.2825 19.3793 -12.6449 GPRESSAVG: 44103000 -104.635 27.1522 23.7642 25.9212 50.7878 22.2951 28.439 19.099 -11.7875 TIMING: 44103000 CPU: 50236.4, 0.0092986/step Wall: 50236.4, 0.0092986/step, 15.2316 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44103000 1886.5758 10436.2359 6865.8213 80.0427 -81103.5055 531.3569 0.0000 0.0000 24333.1572 -36970.3156 309.2289 -61303.4729 -36789.9581 311.4837 -512.2712 -488.2556 351574.8538 -20.8604 -21.8783 LDB: ============= START OF LOAD BALANCING ============== 50241.7 LDB: ============== END OF LOAD BALANCING =============== 50241.7 LDB: =============== DONE WITH MIGRATION ================ 50241.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50242 LDB: Largest compute 3083 load 0.044809 is 13.7% of average load 0.328157 LDB: Average compute 0.011200 is 3.4% of average load 0.328157 LDB: TIME 50242 LOAD: AVG 0.328157 MAX 0.356326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50242 LOAD: AVG 0.328157 MAX 0.356326 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50242 LOAD: AVG 0.328157 MAX 0.345726 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50242 LDB: =============== DONE WITH MIGRATION ================ 50242 Info: useSync: 1 useProxySync: 0 PRESSURE: 44103500 -444.41 31.005 -89.3409 31.005 -103.982 -169.074 -89.3409 -169.074 -432.234 GPRESSURE: 44103500 -250.872 66.1942 -31.0984 36.331 -130.901 -273.02 -50.1496 -155.587 -530.124 PRESSAVG: 44103500 -39.5109 45.3007 -6.72593 45.3007 69.6291 66.5134 -6.72593 66.5134 -6.22645 GPRESSAVG: 44103500 -38.2847 44.9105 -6.68236 46.2755 72.0445 65.4185 -9.16041 67.2925 -5.75457 TIMING: 44103500 CPU: 50241.1, 0.00926996/step Wall: 50241.1, 0.00926996/step, 15.1834 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44103500 1895.5067 10496.6225 6905.9107 90.7660 -81184.0925 489.7327 0.0000 0.0000 24409.6276 -36895.9261 310.2007 -61305.5537 -36714.0586 310.3300 -326.8752 -303.9659 349679.3636 7.9639 9.3351 PRESSURE: 44104000 -253.245 -269.878 196.854 -269.878 -383.308 280.437 196.854 280.437 -37.2921 GPRESSURE: 44104000 -172.239 -17.8587 179.228 -334.423 -472.346 333.679 105.747 367.97 81.1714 PRESSAVG: 44104000 -44.4036 81.1212 -17.8667 81.1212 39.1822 -29.1322 -17.8667 -29.1322 6.78769 GPRESSAVG: 44104000 -45.6962 82.9379 -17.7854 79.5193 40.5976 -28.3679 -18.1853 -29.3109 7.47322 TIMING: 44104000 CPU: 50245.7, 0.00927107/step Wall: 50245.7, 0.00927107/step, 15.184 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44104000 1956.3437 10402.0025 6873.5776 89.6212 -81174.1583 500.6582 0.0000 0.0000 24485.9440 -36866.0112 311.1706 -61351.9552 -36694.5663 311.4228 -224.6149 -187.8044 349414.7053 0.5221 0.7915 PRESSURE: 44104500 245.173 199.273 -470.426 199.273 142.225 130.351 -470.426 130.351 -84.9641 GPRESSURE: 44104500 57.2105 370.591 -420.888 85.3796 433.12 43.714 -492.039 104.602 -85.1339 PRESSAVG: 44104500 -71.4165 -14.3731 32.4908 -14.3731 52.3242 27.4345 32.4908 27.4345 -39.3014 GPRESSAVG: 44104500 -71.0278 -15.2838 30.538 -13.764 51.3433 26.0163 33.5819 27.7077 -37.362 TIMING: 44104500 CPU: 50250.3, 0.0092684/step Wall: 50250.3, 0.0092684/step, 15.1783 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44104500 1945.2680 10506.6725 6905.2984 85.7940 -81603.7518 633.5168 0.0000 0.0000 24576.1625 -36951.0395 312.3171 -61527.2021 -36775.3536 311.5624 100.8113 135.0656 350123.3087 -19.4646 -19.0155 LDB: ============= START OF LOAD BALANCING ============== 50256.5 LDB: ============== END OF LOAD BALANCING =============== 50256.5 LDB: =============== DONE WITH MIGRATION ================ 50256.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50256.9 LDB: Largest compute 590 load 0.045534 is 13.8% of average load 0.329197 LDB: Average compute 0.011227 is 3.4% of average load 0.329197 LDB: TIME 50256.9 LOAD: AVG 0.329197 MAX 0.357364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50256.9 LOAD: AVG 0.329197 MAX 0.357364 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50256.9 LOAD: AVG 0.329197 MAX 0.346574 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50256.9 LDB: =============== DONE WITH MIGRATION ================ 50256.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44105000 WRITING COORDINATES TO RESTART FILE AT STEP 44105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44105000 -253.766 -119.831 -210 -119.831 96.4233 -1.23757 -210 -1.23757 -189.762 GPRESSURE: 44105000 -168.222 -11.8367 -159.448 -147.856 50.818 3.60255 -239.054 -131.884 -182.243 PRESSAVG: 44105000 -102.723 -4.24044 6.14035 -4.24044 53.3263 -34.1397 6.14035 -34.1397 -1.51261 GPRESSAVG: 44105000 -101.304 -4.53624 6.52813 -4.95096 54.0636 -33.0643 4.6154 -35.2057 -2.28742 TIMING: 44105000 CPU: 50255, 0.00939148/step Wall: 50255, 0.00939148/step, 15.3785 hours remaining, 3907.785156 MB of memory 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 1952.8503 10526.6470 6987.3311 98.3942 -81632.6410 763.7211 0.0000 0.0000 24451.7484 -36851.9489 310.7360 -61303.6972 -36682.6053 311.4118 -115.7017 -99.8821 350492.4169 -16.9699 -16.5091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44105000 PRESSURE: 44105500 -714.318 -6.08657 -89.1598 -6.08657 -584.25 -323.728 -89.1598 -323.728 -263.307 GPRESSURE: 44105500 -571.406 -33.7291 -101.523 -55.363 -453.994 -253.439 -3.26419 -240.001 -432.264 PRESSAVG: 44105500 -58.3721 11.0396 -12.5175 11.0396 35.4361 -35.2791 -12.5175 -35.2791 3.95895 GPRESSAVG: 44105500 -56.2459 9.85158 -11.4891 11.6345 34.2634 -34.8711 -15.9867 -36.1998 3.24356 TIMING: 44105500 CPU: 50259.6, 0.00920053/step Wall: 50259.6, 0.00920053/step, 15.0646 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44105500 1912.4796 10360.2306 6930.8480 96.8750 -81250.3691 514.8458 0.0000 0.0000 24403.1259 -37031.9641 310.1181 -61435.0900 -36854.8465 310.7980 -520.6248 -485.8879 351749.7970 -6.3257 -6.2463 PRESSURE: 44106000 271.856 300.996 118.523 300.996 222.471 -156.637 118.523 -156.637 259.634 GPRESSURE: 44106000 157.592 113.97 74.4375 245.082 224.176 -136.367 177.157 -69.8862 400.176 PRESSAVG: 44106000 -133.718 31.471 4.33122 31.471 136.836 -7.98065 4.33122 -7.98065 27.4849 GPRESSAVG: 44106000 -132.4 32.4291 3.84821 32.2046 137.636 -8.62386 4.12293 -6.76689 25.789 TIMING: 44106000 CPU: 50264.3, 0.00927148/step Wall: 50264.3, 0.00927148/step, 15.1795 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44106000 1866.7050 10380.4272 6963.9842 96.5631 -81367.4522 545.6300 0.0000 0.0000 24217.1404 -37297.0023 307.7546 -61514.1426 -37114.3892 309.5687 251.3202 260.6479 349374.2132 10.2011 10.3416 PRESSURE: 44106500 -456.885 -88.6287 77.069 -88.6287 -283.921 -447.333 77.069 -447.333 262.223 GPRESSURE: 44106500 -330.796 11.7178 181.602 -136.457 -234.655 -348.67 15.1971 -298.965 141.475 PRESSAVG: 44106500 -45.3121 36.0158 -30.6048 36.0158 -8.00819 -103.594 -30.6048 -103.594 12.9757 GPRESSAVG: 44106500 -45.4471 34.2316 -28.9106 37.3788 -8.45723 -102.867 -31.5242 -106.12 12.4245 TIMING: 44106500 CPU: 50268.9, 0.00933389/step Wall: 50268.9, 0.00933389/step, 15.2804 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44106500 1904.5912 10409.4666 6936.6962 95.9443 -81466.6236 639.0382 0.0000 0.0000 24246.6060 -37234.2812 308.1290 -61480.8872 -37068.2425 308.9875 -159.5275 -141.3253 350764.1413 -13.4482 -13.8266 LDB: ============= START OF LOAD BALANCING ============== 50271.4 LDB: ============== END OF LOAD BALANCING =============== 50271.4 LDB: =============== DONE WITH MIGRATION ================ 50271.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50271.8 LDB: Largest compute 3083 load 0.042494 is 13.0% of average load 0.327487 LDB: Average compute 0.011188 is 3.4% of average load 0.327487 LDB: TIME 50271.8 LOAD: AVG 0.327487 MAX 0.352952 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50271.8 LOAD: AVG 0.327487 MAX 0.352952 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50271.8 LOAD: AVG 0.327487 MAX 0.345203 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50271.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50271.8 PRESSURE: 44107000 -222.811 -95.9085 -10.6003 -95.9085 -39.0556 93.516 -10.6003 93.516 926.693 GPRESSURE: 44107000 -100.614 -129.308 -103.496 -150.593 29.9422 7.64764 157.986 206.079 855.568 PRESSAVG: 44107000 -29.0621 40.0198 -37.5865 40.0198 -21.3805 -108.097 -37.5865 -108.097 -19.4015 GPRESSAVG: 44107000 -28.8246 41.3601 -35.6368 41.0784 -20.1174 -110.807 -35.6627 -107.146 -17.9456 TIMING: 44107000 CPU: 50273.6, 0.00931628/step Wall: 50273.6, 0.00931628/step, 15.2502 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44107000 1880.4028 10450.2562 6881.4484 93.8211 -81530.2696 661.1864 0.0000 0.0000 24365.3066 -37197.8482 309.6375 -61563.1548 -37023.9605 309.4181 221.6087 261.6321 349489.4401 -23.2814 -22.2959 PRESSURE: 44107500 -295.318 14.0864 102.704 14.0864 -193.349 196.598 102.704 196.598 27.9209 GPRESSURE: 44107500 -117.905 43.6943 -77.431 109.21 -236.845 99.5541 210.016 185.228 -1.13798 PRESSAVG: 44107500 9.55098 -9.12327 -38.8775 -9.12327 1.07421 -78.6045 -38.8775 -78.6045 18.9791 GPRESSAVG: 44107500 10.216 -9.50463 -39.9727 -7.05634 0.674308 -78.7259 -38.9758 -79.2785 17.9064 TIMING: 44107500 CPU: 50278.2, 0.00924213/step Wall: 50278.2, 0.00924213/step, 15.1276 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44107500 1930.1099 10410.6607 6893.8620 85.7465 -81495.1363 710.8785 0.0000 0.0000 24228.5854 -37235.2933 307.9000 -61463.8787 -37056.0806 309.6786 -153.5821 -118.6294 349816.2489 9.8681 9.5989 PRESSURE: 44108000 -304.711 -179.459 298.552 -179.459 -320.38 -479.031 298.552 -479.031 -39.8894 GPRESSURE: 44108000 -360.75 -192.344 283.436 -204.757 -329.648 -255.443 297.641 -405.848 88.6986 PRESSAVG: 44108000 4.64926 35.0676 -18.8686 35.0676 -8.52284 -28.0168 -18.8686 -28.0168 5.90374 GPRESSAVG: 44108000 3.33726 34.1914 -18.8873 32.0885 -8.15564 -28.3647 -16.4507 -26.9218 7.34648 TIMING: 44108000 CPU: 50282.8, 0.00926957/step Wall: 50282.8, 0.00926957/step, 15.1712 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44108000 1937.4886 10521.7479 6862.6817 91.0969 -81593.3321 642.2406 0.0000 0.0000 24298.2746 -37239.8018 308.7856 -61538.0764 -37060.5687 309.9621 -221.6603 -200.5665 350330.2615 0.6767 0.8427 LDB: ============= START OF LOAD BALANCING ============== 50286.2 LDB: ============== END OF LOAD BALANCING =============== 50286.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50286.2 LDB: ============= START OF LOAD BALANCING ============== 50286.6 LDB: Largest compute 590 load 0.043318 is 13.2% of average load 0.328999 LDB: Average compute 0.011213 is 3.4% of average load 0.328999 LDB: TIME 50286.6 LOAD: AVG 0.328999 MAX 0.359103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50286.6 LOAD: AVG 0.328999 MAX 0.359103 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50286.6 LOAD: AVG 0.328999 MAX 0.346508 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50286.6 LDB: =============== DONE WITH MIGRATION ================ 50286.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44108500 564.554 -49.4748 2.6629 -49.4748 -102.875 -83.7854 2.6629 -83.7854 657.269 GPRESSURE: 44108500 426.259 -158.642 -47.4977 70.7831 -107.679 -92.3318 65.3335 -46.7367 745.737 PRESSAVG: 44108500 47.7665 52.1176 -17.7993 52.1176 -26.0588 -68.5351 -17.7993 -68.5351 25.2004 GPRESSAVG: 44108500 46.8774 52.1315 -15.7162 53.1551 -24.9503 -68.8738 -20.3104 -67.588 24.4037 TIMING: 44108500 CPU: 50287.5, 0.0092787/step Wall: 50287.5, 0.00927869/step, 15.1848 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44108500 1825.4503 10467.7960 6833.7071 98.1989 -81861.8301 938.9213 0.0000 0.0000 24391.9761 -37305.7804 309.9764 -61697.7565 -37134.8360 308.6946 372.9830 354.7725 348391.5279 15.6360 15.4436 PRESSURE: 44109000 -181.32 -117.959 205.086 -117.959 -187.37 413.276 205.086 413.276 -291.398 GPRESSURE: 44109000 -202.224 138.649 173.67 -98.2296 -176.77 381.438 289.865 317.14 -242.358 PRESSAVG: 44109000 -5.97087 34.3521 -49.0948 34.3521 -10.0401 -82.3549 -49.0948 -82.3549 16.4312 GPRESSAVG: 44109000 -6.00685 35.2974 -50.5878 32.6389 -8.10893 -82.4584 -50.0546 -82.321 15.1435 TIMING: 44109000 CPU: 50292.1, 0.00921252/step Wall: 50292.1, 0.00921252/step, 15.0753 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44109000 1960.9072 10363.8231 6863.9819 92.9528 -81244.6373 482.4801 0.0000 0.0000 24589.7362 -36890.7561 312.4896 -61480.4923 -36698.6973 309.7462 -220.0295 -207.1173 350959.8286 0.1401 0.3426 PRESSURE: 44109500 307.2 -176.691 -99.1695 -176.691 -15.9686 -88.6325 -99.1695 -88.6325 440.59 GPRESSURE: 44109500 302.738 -183.426 -108.628 -41.7783 44.1949 -38.6739 -92.3185 -181.881 427.202 PRESSAVG: 44109500 14.7653 102.394 -4.38786 102.394 -40.1996 -51.1536 -4.38786 -51.1536 13.0787 GPRESSAVG: 44109500 14.615 100.847 -1.69283 102.13 -40.4869 -52.0895 -3.07327 -52.3068 12.836 TIMING: 44109500 CPU: 50296.7, 0.00923368/step Wall: 50296.7, 0.00923368/step, 15.1086 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44109500 1920.6046 10348.4417 6914.8131 93.0223 -81423.4473 709.2738 0.0000 0.0000 24317.2080 -37120.0837 309.0262 -61437.2917 -36948.8303 309.6018 243.9408 258.0448 350176.5921 -4.1185 -4.3453 LDB: ============= START OF LOAD BALANCING ============== 50301 LDB: ============== END OF LOAD BALANCING =============== 50301 LDB: =============== DONE WITH MIGRATION ================ 50301 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50301.4 LDB: Largest compute 454 load 0.041917 is 12.7% of average load 0.329821 LDB: Average compute 0.011234 is 3.4% of average load 0.329821 LDB: TIME 50301.4 LOAD: AVG 0.329821 MAX 0.360733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50301.4 LOAD: AVG 0.329821 MAX 0.360733 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50301.4 LOAD: AVG 0.329821 MAX 0.347533 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50301.4 LDB: =============== DONE WITH MIGRATION ================ 50301.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44110000 WRITING COORDINATES TO RESTART FILE AT STEP 44110000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44110000 101.537 -65.5557 196.968 -65.5557 -425.272 45.7253 196.968 45.7253 -112.524 GPRESSURE: 44110000 173.52 -209.199 304.526 -6.94555 -452.938 115.422 31.6005 25.0116 -118.031 PRESSAVG: 44110000 18.0193 43.7564 0.958726 43.7564 -6.89521 -49.7165 0.958726 -49.7165 -2.29997 GPRESSAVG: 44110000 19.3071 44.2152 0.579018 43.7404 -6.69935 -49.8315 1.74288 -47.8168 -2.91305 TIMING: 44110000 CPU: 50301.4, 0.00930931/step Wall: 50301.4, 0.00930931/step, 15.2311 hours remaining, 3907.785156 MB of memory 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 1899.9218 10442.1814 6936.5658 76.2828 -81737.1217 810.5551 0.0000 0.0000 24261.2612 -37310.3536 308.3153 -61571.6149 -37130.4699 310.3784 -145.4196 -132.4832 349664.1114 2.9414 3.2316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44110000 WRITING VELOCITIES TO RESTART FILE AT STEP 44110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44110500 -131.088 -207.975 124.171 -207.975 262.568 221.038 124.171 221.038 -388.051 GPRESSURE: 44110500 -129.927 -294.901 23.1221 -187.888 264.287 222.236 217.366 261.486 -252.789 PRESSAVG: 44110500 38.1242 19.1839 -29.8217 19.1839 -64.8192 53.1576 -29.8217 53.1576 -8.43705 GPRESSAVG: 44110500 36.8283 21.6768 -31.0747 18.8115 -63.3657 53.3697 -30.1865 53.1877 -8.31971 TIMING: 44110500 CPU: 50306, 0.00938493/step Wall: 50306, 0.00938493/step, 15.3535 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44110500 1902.1232 10413.4688 6927.2625 78.5142 -81459.7949 554.3265 0.0000 0.0000 24149.6011 -37434.4985 306.8963 -61584.0996 -37264.1945 308.3091 -85.5235 -39.4762 348998.0441 -11.7107 -11.6190 PRESSURE: 44111000 42.4206 251.498 -68.092 251.498 237.97 -288.006 -68.092 -288.006 240.036 GPRESSURE: 44111000 49.1328 254.598 -60.5699 235.294 282.827 38.6682 -116.924 -321.223 219.452 PRESSAVG: 44111000 27.641 47.2179 -37.8506 47.2179 10.4841 15.7986 -37.8506 15.7986 35.7788 GPRESSAVG: 44111000 29.0543 47.3113 -38.3589 49.1811 9.93732 17.0882 -39.0905 14.9701 36.873 TIMING: 44111000 CPU: 50310.7, 0.00924342/step Wall: 50310.7, 0.00924342/step, 15.1207 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44111000 1918.3757 10494.2354 6919.6630 89.7891 -81714.4367 739.8074 0.0000 0.0000 24230.5686 -37321.9976 307.9252 -61552.5662 -37150.3233 308.6156 173.4755 183.8040 349484.5399 24.6346 25.2882 LDB: ============= START OF LOAD BALANCING ============== 50315.9 LDB: ============== END OF LOAD BALANCING =============== 50315.9 LDB: =============== DONE WITH MIGRATION ================ 50315.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50316.3 LDB: Largest compute 3084 load 0.042058 is 12.7% of average load 0.330276 LDB: Average compute 0.011241 is 3.4% of average load 0.330276 LDB: TIME 50316.3 LOAD: AVG 0.330276 MAX 0.354679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50316.3 LOAD: AVG 0.330276 MAX 0.354679 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50316.3 LOAD: AVG 0.330276 MAX 0.348047 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50316.3 LDB: =============== DONE WITH MIGRATION ================ 50316.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44111500 -890.835 258.393 140.885 258.393 -754.12 227.366 140.885 227.366 -719.664 GPRESSURE: 44111500 -878.818 377.286 207.741 104.69 -703.551 17.8298 163.301 207.047 -657.858 PRESSAVG: 44111500 9.69503 45.2913 -22.9308 45.2913 23.9745 19.6278 -22.9308 19.6278 -31.7516 GPRESSAVG: 44111500 9.31925 45.8521 -22.4512 46.5766 22.1434 17.8731 -22.6904 19.5899 -30.0645 TIMING: 44111500 CPU: 50315.3, 0.00932144/step Wall: 50315.3, 0.00932144/step, 15.247 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44111500 1945.1490 10321.6859 6894.9325 79.7173 -81287.8320 489.6355 0.0000 0.0000 24413.1328 -37143.5789 310.2453 -61556.7117 -36966.1486 308.8906 -788.2061 -746.7421 351594.9498 0.6393 0.4660 PRESSURE: 44112000 407.159 -115.854 -285.995 -115.854 913.722 162.458 -285.995 162.458 205.444 GPRESSURE: 44112000 495.918 -130.11 -228.761 -40.365 839.465 -116.573 -393.372 197.784 261.218 PRESSAVG: 44112000 15.5737 -0.708561 -6.49065 -0.708561 -11.2406 -14.3836 -6.49065 -14.3836 0.283781 GPRESSAVG: 44112000 16.5884 -0.559658 -5.62604 -1.08685 -12.9767 -13.8262 -8.18751 -14.7372 -0.738825 TIMING: 44112000 CPU: 50320, 0.00925916/step Wall: 50320, 0.00925916/step, 15.1439 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44112000 1862.2735 10445.6055 6913.9358 82.3163 -81792.0372 847.2234 0.0000 0.0000 24640.4580 -37000.2248 313.1341 -61640.6827 -36815.9689 310.4193 508.7753 532.2000 350090.8170 1.5389 0.9576 PRESSURE: 44112500 224.103 420.997 -183.38 420.997 -24.972 -186.552 -183.38 -186.552 28.2908 GPRESSURE: 44112500 21.7398 393.093 -183.312 288.215 68.0964 -48.3027 -177.881 -101.61 179.183 PRESSAVG: 44112500 -12.7458 14.4369 28.0961 14.4369 -17.1989 -3.31109 28.0961 -3.31109 15.5545 GPRESSAVG: 44112500 -13.2745 15.6142 28.1994 15.8122 -15.9138 -5.77999 29.8561 -2.65887 13.6138 TIMING: 44112500 CPU: 50324.6, 0.00927434/step Wall: 50324.6, 0.00927434/step, 15.1674 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44112500 1844.2404 10487.6714 6885.5976 89.3221 -81414.3345 527.8777 0.0000 0.0000 24351.9800 -37227.6453 309.4681 -61579.6254 -37038.8461 309.7291 75.8072 89.6731 349849.4002 -4.7967 -5.1915 LDB: ============= START OF LOAD BALANCING ============== 50330.8 LDB: ============== END OF LOAD BALANCING =============== 50330.8 LDB: =============== DONE WITH MIGRATION ================ 50330.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50331.1 LDB: Largest compute 454 load 0.045361 is 13.8% of average load 0.329797 LDB: Average compute 0.011234 is 3.4% of average load 0.329797 LDB: TIME 50331.1 LOAD: AVG 0.329797 MAX 0.355407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50331.1 LOAD: AVG 0.329797 MAX 0.355407 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50331.1 LOAD: AVG 0.329797 MAX 0.347716 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50331.1 LDB: =============== DONE WITH MIGRATION ================ 50331.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44113000 -204.845 187.52 -126.348 187.52 87.7669 337.924 -126.348 337.924 -133.439 GPRESSURE: 44113000 -232.375 160.644 -204.715 280.354 -3.13321 319.941 14.2379 301.948 -2.2547 PRESSAVG: 44113000 -65.7013 59.7871 33.4292 59.7871 47.3706 -71.6886 33.4292 -71.6886 -4.03635 GPRESSAVG: 44113000 -65.3158 59.0406 32.6827 59.575 46.2905 -71.3357 31.2434 -74.6941 -3.81129 TIMING: 44113000 CPU: 50329.2, 0.00925965/step Wall: 50329.2, 0.00925966/step, 15.1421 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44113000 1939.0334 10286.0305 6898.7007 95.8185 -81223.2365 576.9672 0.0000 0.0000 24297.0180 -37129.6682 308.7697 -61426.6863 -36960.4939 309.6018 -83.5055 -79.2543 351161.7186 -7.4557 -7.6122 PRESSURE: 44113500 -51.5485 203.336 -89.45 203.336 -225.824 -63.7667 -89.45 -63.7667 -166.47 GPRESSURE: 44113500 -107.946 268.28 -88.7369 260.458 -195.333 -112.23 -26.4853 -18.7156 -125.838 PRESSAVG: 44113500 -25.968 39.1515 13.9899 39.1515 81.6604 -9.44602 13.9899 -9.44602 17.3527 GPRESSAVG: 44113500 -27.266 40.0049 12.9922 39.1258 81.6046 -11.1489 14.8605 -8.66372 19.9546 TIMING: 44113500 CPU: 50333.8, 0.00918421/step Wall: 50333.8, 0.00918421/step, 15.0175 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44113500 1909.4178 10459.0955 6927.8814 82.8803 -81447.7370 632.0268 0.0000 0.0000 24296.4480 -37139.9870 308.7624 -61436.4351 -36961.3527 309.1118 -147.9476 -143.0391 349026.2624 24.3484 24.7644 PRESSURE: 44114000 354.923 -301.112 251.939 -301.112 -317.031 -329.855 251.939 -329.855 262.751 GPRESSURE: 44114000 292.946 -97.0746 176.25 -126.572 -108.702 -393.369 243.139 -391.542 187.997 PRESSAVG: 44114000 -12.4109 12.2985 -19.7517 12.2985 11.3566 -62.725 -19.7517 -62.725 -22.1004 GPRESSAVG: 44114000 -13.4468 10.3026 -18.113 12.4001 11.5004 -60.9738 -21.7427 -62.744 -22.3864 TIMING: 44114000 CPU: 50338.5, 0.00928462/step Wall: 50338.5, 0.00928462/step, 15.1804 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44114000 1946.3015 10509.6519 6937.5994 109.3926 -81428.9283 626.1584 0.0000 0.0000 24412.9616 -36886.8631 310.2431 -61299.8246 -36698.0874 310.7297 100.2146 124.0805 349686.4873 -7.7183 -8.1109 PRESSURE: 44114500 -410.324 183.142 160.745 183.142 58.3129 -308.369 160.745 -308.369 -116.293 GPRESSURE: 44114500 -345.153 227.844 216.073 95.1883 134.908 -34.6446 12.0735 -528.496 -168.346 PRESSAVG: 44114500 -31.1055 -61.5305 -22.2015 -61.5305 58.7448 -18.0144 -22.2015 -18.0144 10.9542 GPRESSAVG: 44114500 -31.3921 -60.9572 -22.5526 -61.8056 57.0775 -21.336 -23.8862 -17.5735 10.1806 TIMING: 44114500 CPU: 50343.1, 0.00924395/step Wall: 50343.1, 0.00924395/step, 15.1126 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44114500 1891.0712 10364.2672 6889.4550 87.5978 -81661.1335 734.0524 0.0000 0.0000 24443.8250 -37250.8649 310.6353 -61694.6899 -37072.1778 310.0544 -156.1013 -126.1970 351322.9250 12.8645 11.9553 LDB: ============= START OF LOAD BALANCING ============== 50345.5 LDB: ============== END OF LOAD BALANCING =============== 50345.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50345.5 LDB: ============= START OF LOAD BALANCING ============== 50345.9 LDB: Largest compute 1184 load 0.041647 is 12.7% of average load 0.328301 LDB: Average compute 0.011167 is 3.4% of average load 0.328301 LDB: TIME 50345.9 LOAD: AVG 0.328301 MAX 0.355945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50345.9 LOAD: AVG 0.328301 MAX 0.355945 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50345.9 LOAD: AVG 0.328301 MAX 0.346146 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50345.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50345.9 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 PRESSURE: 44115000 28.3672 61.2046 5.34778 61.2046 8.35471 -94.5018 5.34778 -94.5018 -259.285 GPRESSURE: 44115000 -123.186 53.2054 102.746 -23.5449 -39.7695 -77.8948 77.2808 -203.004 -54.5664 PRESSAVG: 44115000 -67.4577 0.0890823 14.3068 0.0890823 44.3041 -40.6963 14.3068 -40.6963 2.09931 GPRESSAVG: 44115000 -67.9584 0.826576 15.0397 0.179124 42.715 -41.6241 15.4849 -41.8694 4.07354 TIMING: 44115000 CPU: 50347.8, 0.00947212/step Wall: 50347.8, 0.00947212/step, 15.4843 hours remaining, 3907.785156 MB of memory 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 1938.8716 10363.9420 6881.5174 83.9196 -81540.9434 776.8272 0.0000 0.0000 24507.2898 -36988.5757 311.4418 -61495.8655 -36802.4171 310.5650 -74.1876 -72.5074 350746.4645 -7.0181 -7.0566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44115000 PRESSURE: 44115500 1.26185 -131.72 -151.265 -131.72 -100.191 361.525 -151.265 361.525 546.413 GPRESSURE: 44115500 85.1264 -35.1526 -32.3515 -185.713 -144.152 277.099 -66.7156 489.645 598.574 PRESSAVG: 44115500 -68.5749 4.94017 23.2349 4.94017 53.0022 -14.5881 23.2349 -14.5881 20.296 GPRESSAVG: 44115500 -68.4499 4.38902 22.1772 6.20885 53.268 -14.8042 24.8632 -13.3651 21.3082 TIMING: 44115500 CPU: 50352.4, 0.00923967/step Wall: 50352.4, 0.00923967/step, 15.103 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44115500 1909.4323 10462.5963 6867.5937 80.6350 -81580.1770 754.1986 0.0000 0.0000 24339.0915 -37166.6297 309.3043 -61505.7212 -36990.8058 310.2306 149.1614 179.8493 349956.7234 1.5745 2.0421 PRESSURE: 44116000 87.6903 -67.0456 235.744 -67.0456 210.598 110.955 235.744 110.955 79.0298 GPRESSURE: 44116000 223.551 -51.6836 157.6 -228.305 149.205 2.32221 248.441 -89.2949 51.7763 PRESSAVG: 44116000 -20.0044 12.7489 0.5562 12.7489 62.0772 40.2891 0.5562 40.2891 34.6657 GPRESSAVG: 44116000 -20.0712 11.6573 -0.788049 14.2228 62.7024 40.8676 -0.188528 37.7305 34.3923 TIMING: 44116000 CPU: 50357, 0.00919972/step Wall: 50357, 0.00919972/step, 15.0364 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44116000 1903.4012 10539.7165 6908.8838 85.6559 -81510.2021 654.6923 0.0000 0.0000 24457.4268 -36960.4256 310.8082 -61417.8524 -36790.6142 310.2880 125.7728 141.5109 350203.4748 25.5795 25.6745 LDB: ============= START OF LOAD BALANCING ============== 50360.4 LDB: ============== END OF LOAD BALANCING =============== 50360.4 LDB: =============== DONE WITH MIGRATION ================ 50360.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50360.8 LDB: Largest compute 732 load 0.043161 is 13.1% of average load 0.329581 LDB: Average compute 0.011203 is 3.4% of average load 0.329581 LDB: TIME 50360.8 LOAD: AVG 0.329581 MAX 0.36001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50360.8 LOAD: AVG 0.329581 MAX 0.36001 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50360.8 LOAD: AVG 0.329581 MAX 0.347502 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50360.8 LDB: =============== DONE WITH MIGRATION ================ 50360.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44116500 278.274 14.3679 355.749 14.3679 -187.772 194.946 355.749 194.946 162.285 GPRESSURE: 44116500 458.344 -173.14 438.458 108.722 -348.099 168.25 444.667 105.656 245.265 PRESSAVG: 44116500 4.23668 20.4147 36.723 20.4147 -20.8117 -15.4992 36.723 -15.4992 1.08145 GPRESSAVG: 44116500 3.39174 21.8836 37.5184 20.9315 -21.1688 -15.9921 37.5952 -15.5844 0.00425664 TIMING: 44116500 CPU: 50361.7, 0.00924489/step Wall: 50361.7, 0.00924489/step, 15.109 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44116500 1927.5524 10459.7206 6950.1107 93.6633 -81607.9593 768.2251 0.0000 0.0000 24439.7658 -36968.9215 310.5837 -61408.6872 -36788.7176 311.1174 84.2623 118.5032 350342.5199 -5.1645 -5.9243 PRESSURE: 44117000 -553.317 -165.179 -397.855 -165.179 -104.76 500.415 -397.855 500.415 -195.347 GPRESSURE: 44117000 -401.536 -207.829 -364.044 -30.5835 -258.75 438.365 -166.379 519.22 -138.116 PRESSAVG: 44117000 55.1982 23.1585 27.9261 23.1585 -80.1736 -25.9422 27.9261 -25.9422 7.14954 GPRESSAVG: 44117000 56.8076 24.3403 28.3018 22.7574 -80.352 -23.411 27.7041 -27.3745 7.26931 TIMING: 44117000 CPU: 50366.3, 0.0092204/step Wall: 50366.3, 0.0092204/step, 15.0677 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44117000 1881.9030 10431.8007 6901.7018 81.6027 -81778.6918 835.2241 0.0000 0.0000 24448.2887 -37198.1708 310.6920 -61646.4595 -37016.6857 310.2292 -284.4748 -266.1336 349202.6836 -5.9419 -5.4250 PRESSURE: 44117500 -39.1722 -523.756 -30.9024 -523.756 358.815 -323.357 -30.9024 -323.357 430.933 GPRESSURE: 44117500 -4.6302 -457.884 -6.82727 -511.036 362.76 -236.457 -48.9256 -352.334 413.181 PRESSAVG: 44117500 13.9437 28.7159 -40.8054 28.7159 -0.387581 -19.5114 -40.8054 -19.5114 14.7673 GPRESSAVG: 44117500 14.0768 26.9436 -39.8464 28.2312 -0.282065 -21.6353 -38.8244 -17.4755 14.4266 TIMING: 44117500 CPU: 50370.9, 0.00929206/step Wall: 50370.9, 0.00929206/step, 15.1835 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44117500 1884.0921 10376.7100 6891.5685 87.5556 -81233.0988 552.9387 0.0000 0.0000 24386.9251 -37053.3089 309.9122 -61440.2340 -36877.4438 309.8203 250.1919 257.1035 349387.4431 9.4411 9.4071 LDB: ============= START OF LOAD BALANCING ============== 50375.2 LDB: ============== END OF LOAD BALANCING =============== 50375.2 LDB: =============== DONE WITH MIGRATION ================ 50375.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50375.6 LDB: Largest compute 798 load 0.043605 is 13.2% of average load 0.329435 LDB: Average compute 0.011233 is 3.4% of average load 0.329435 LDB: TIME 50375.6 LOAD: AVG 0.329435 MAX 0.361825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50375.6 LOAD: AVG 0.329435 MAX 0.361825 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50375.6 LOAD: AVG 0.329435 MAX 0.346692 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50375.6 LDB: =============== DONE WITH MIGRATION ================ 50375.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44118000 -355.836 111.113 45.0189 111.113 -195.182 -40.8288 45.0189 -40.8288 -16.4625 GPRESSURE: 44118000 -358.297 126.364 48.5216 54.4405 -127.831 -63.728 105.519 34.8524 -24.6191 PRESSAVG: 44118000 14.9132 -26.4205 -21.7655 -26.4205 -3.00054 13.1903 -21.7655 13.1903 11.7168 GPRESSAVG: 44118000 16.6737 -26.5507 -21.1977 -26.3666 -4.65627 13.1293 -22.0199 12.8779 11.5341 TIMING: 44118000 CPU: 50375.6, 0.00928366/step Wall: 50375.6, 0.00928366/step, 15.1685 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44118000 1918.3875 10368.8811 6952.3865 89.2451 -81301.1685 546.6774 0.0000 0.0000 24370.2385 -37055.3523 309.7002 -61425.5908 -36873.9326 309.6993 -189.1602 -170.2488 350511.5081 7.8765 7.8505 PRESSURE: 44118500 648.91 169.802 55.5484 169.802 -2.49475 167.853 55.5484 167.853 449.512 GPRESSURE: 44118500 546.506 362.437 212.812 9.41746 258.648 120.077 25.2694 127.686 347.155 PRESSAVG: 44118500 55.6971 45.0093 -2.08793 45.0093 -1.92749 -2.79371 -2.08793 -2.79371 2.37726 GPRESSAVG: 44118500 54.9513 46.6541 -1.81146 46.3208 -1.63727 -3.86487 -1.46494 -3.37067 0.598496 TIMING: 44118500 CPU: 50380.2, 0.00920005/step Wall: 50380.2, 0.00920006/step, 15.0306 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44118500 1843.4020 10316.6862 6933.9351 89.9936 -81742.5629 824.6139 0.0000 0.0000 24324.2007 -37409.7314 309.1151 -61733.9321 -37219.9486 308.6269 365.3092 384.1031 348177.3678 18.7156 17.9708 PRESSURE: 44119000 -190.368 3.11594 206.482 3.11594 -35.6915 -222.52 206.482 -222.52 -506.865 GPRESSURE: 44119000 -223.992 158.072 261.211 -64.9515 35.0067 -267.156 150.404 -266.742 -451.566 PRESSAVG: 44119000 13.0017 11.1404 36.2168 11.1404 20.226 -56.0222 36.2168 -56.0222 3.48816 GPRESSAVG: 44119000 11.9714 11.1096 35.7283 11.2789 19.817 -54.4716 34.1786 -56.5907 4.58661 TIMING: 44119000 CPU: 50384.8, 0.00918589/step Wall: 50384.8, 0.00918589/step, 15.0062 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44119000 1949.2533 10459.5176 6840.0336 84.5667 -81284.1595 653.4500 0.0000 0.0000 24219.9761 -37077.3622 307.7906 -61297.3383 -36910.9384 309.3313 -244.3083 -213.5174 350357.2251 12.2386 12.1250 LDB: ============= START OF LOAD BALANCING ============== 50390 LDB: ============== END OF LOAD BALANCING =============== 50390 LDB: =============== DONE WITH MIGRATION ================ 50390 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50390.4 LDB: Largest compute 3020 load 0.043190 is 13.2% of average load 0.328230 LDB: Average compute 0.011170 is 3.4% of average load 0.328230 LDB: TIME 50390.4 LOAD: AVG 0.32823 MAX 0.354973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50390.4 LOAD: AVG 0.32823 MAX 0.354973 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50390.4 LOAD: AVG 0.32823 MAX 0.34456 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50390.4 LDB: =============== DONE WITH MIGRATION ================ 50390.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44119500 -202.409 -300.096 -177.183 -300.096 -469.485 76.0333 -177.183 76.0333 179.865 GPRESSURE: 44119500 -171.856 -362.665 -214.077 -139.763 -468.385 123.714 12.692 -13.3993 250.325 PRESSAVG: 44119500 59.7609 27.6059 18.6645 27.6059 -68.7059 14.2417 18.6645 14.2417 -20.8173 GPRESSAVG: 44119500 58.9638 25.3916 17.9466 28.5548 -67.7372 16.6541 19.59 17.1687 -20.6475 TIMING: 44119500 CPU: 50389.4, 0.00928768/step Wall: 50389.4, 0.00928768/step, 15.1712 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44119500 1884.7353 10449.0732 6910.6625 92.6283 -81134.9338 454.9777 0.0000 0.0000 24306.5002 -37036.3567 308.8902 -61342.8569 -36867.5332 310.0339 -164.0097 -129.9723 351470.4383 -9.9208 -9.8069 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 -9.9847 -105.637 -33.2128 -105.637 366.181 -53.418 -33.2128 -53.418 -193.042 GPRESSURE: 44120000 40.1582 -62.3009 -111.764 -181.826 436.504 -87.5741 -104.571 -195.312 -247.767 PRESSAVG: 44120000 8.85091 20.7369 -5.71797 20.7369 -4.23419 -34.0694 -5.71797 -34.0694 -29.5576 GPRESSAVG: 44120000 7.89655 23.1665 -3.53672 20.7022 -4.08162 -35.2269 -6.27399 -33.5693 -29.5593 TIMING: 44120000 CPU: 50394, 0.00919841/step Wall: 50394, 0.00919841/step, 15.0241 hours remaining, 3907.785156 MB of memory 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 1950.1083 10450.9882 6913.4875 92.4787 -81065.3047 555.5804 0.0000 0.0000 24406.2185 -36696.4430 310.1574 -61102.6615 -36516.2046 311.2262 54.3850 76.2985 351017.9517 -8.3136 -8.5814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44120000 PRESSURE: 44120500 54.6523 -7.65344 30.3437 -7.65344 316.913 -199.475 30.3437 -199.475 -525.01 GPRESSURE: 44120500 2.62221 -67.3882 -258.698 -85.2135 285.462 -347.177 -71.7864 -219.101 -465.346 PRESSAVG: 44120500 6.92569 -36.6264 2.50222 -36.6264 -20.7372 -45.2275 2.50222 -45.2275 11.8074 GPRESSAVG: 44120500 5.99659 -39.0289 1.15744 -37.2844 -21.9087 -46.6048 0.223647 -45.831 11.801 TIMING: 44120500 CPU: 50398.6, 0.00923222/step Wall: 50398.6, 0.00923222/step, 15.078 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44120500 1918.1183 10401.5892 6882.3699 98.5547 -80995.4171 390.2073 0.0000 0.0000 24272.6448 -37031.9328 308.4599 -61304.5777 -36847.5735 310.7933 -51.1483 -59.0875 351899.2938 -0.6680 -1.3704 LDB: ============= START OF LOAD BALANCING ============== 50404.8 LDB: ============== END OF LOAD BALANCING =============== 50404.8 LDB: =============== DONE WITH MIGRATION ================ 50404.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50405.1 LDB: Largest compute 1382 load 0.041342 is 12.6% of average load 0.328793 LDB: Average compute 0.011196 is 3.4% of average load 0.328793 LDB: TIME 50405.1 LOAD: AVG 0.328793 MAX 0.353912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50405.1 LOAD: AVG 0.328793 MAX 0.353912 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50405.1 LOAD: AVG 0.328793 MAX 0.346052 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50405.1 LDB: =============== DONE WITH MIGRATION ================ 50405.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44121000 -323.928 -232.503 -563.955 -232.503 238.48 177.675 -563.955 177.675 -358.406 GPRESSURE: 44121000 -246.389 -249.876 -503.863 -237.926 214.652 83.297 -330.577 223.244 -373.953 PRESSAVG: 44121000 -13.0043 -11.0592 18.4434 -11.0592 -25.581 -67.956 18.4434 -67.956 12.1446 GPRESSAVG: 44121000 -14.3378 -10.3585 19.087 -10.9026 -26.1702 -67.0052 19.1336 -68.6649 12.8699 TIMING: 44121000 CPU: 50403.2, 0.00924815/step Wall: 50403.2, 0.00924815/step, 15.1027 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44121000 1873.2796 10412.3534 6903.2271 96.7441 -81174.9964 517.4648 0.0000 0.0000 24328.2784 -37043.6489 309.1669 -61371.9273 -36859.2440 310.6194 -147.9515 -135.2299 350634.0874 -8.8136 -9.2127 PRESSURE: 44121500 339.143 142.417 -7.56732 142.417 79.5441 -141.754 -7.56732 -141.754 108.282 GPRESSURE: 44121500 299.191 135.297 174.826 -8.00958 20.641 -91.7281 -211.529 -249.418 298.051 PRESSAVG: 44121500 -17.3482 33.4762 -5.77561 33.4762 -48.0085 -10.6428 -5.77561 -10.6428 3.33509 GPRESSAVG: 44121500 -17.1469 31.3851 -6.00427 33.5135 -48.784 -10.8253 -6.1734 -8.30671 2.04543 TIMING: 44121500 CPU: 50407.9, 0.0092278/step Wall: 50407.9, 0.0092278/step, 15.0682 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44121500 1911.0419 10553.9661 6846.3829 89.7406 -81232.4166 549.2879 0.0000 0.0000 24371.5252 -36910.4721 309.7165 -61281.9972 -36740.2020 310.5918 175.6565 205.9613 349669.1577 -20.6739 -21.2951 PRESSURE: 44122000 -93.742 -72.0898 -253.747 -72.0898 263.15 291.207 -253.747 291.207 -206.447 GPRESSURE: 44122000 -45.9453 -138.546 -123.825 79.7359 180.192 293.7 -366.571 28.4794 -158.143 PRESSAVG: 44122000 -4.4013 5.84531 -83.6495 5.84531 -13.272 -30.6769 -83.6495 -30.6769 14.3097 GPRESSAVG: 44122000 -5.63794 7.62587 -81.512 5.65047 -12.4271 -30.4107 -85.2622 -32.2059 15.1597 TIMING: 44122000 CPU: 50412.5, 0.00924583/step Wall: 50412.5, 0.00924583/step, 15.0964 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44122000 1939.4424 10362.1194 6918.4288 91.6639 -81553.2949 640.0818 0.0000 0.0000 24391.2152 -37210.3435 309.9667 -61601.5587 -37035.3127 310.8774 -12.3462 -7.9654 349239.3434 -1.1212 -0.9685 PRESSURE: 44122500 32.3843 84.1195 -124.957 84.1195 -91.9123 -21.0992 -124.957 -21.0992 387.785 GPRESSURE: 44122500 110.948 43.1285 -119.027 24.5311 -184.593 91.5128 -218.919 66.5616 446.701 PRESSAVG: 44122500 54.6843 30.7893 -75.799 30.7893 -26.3047 -14.3875 -75.799 -14.3875 3.49396 GPRESSAVG: 44122500 54.4362 30.529 -74.0601 30.6202 -25.1914 -13.5554 -76.4423 -12.6372 5.41366 TIMING: 44122500 CPU: 50417.1, 0.00922092/step Wall: 50417.1, 0.00922091/step, 15.0544 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44122500 1878.7150 10363.1765 6896.3807 80.3513 -81098.7560 478.7714 0.0000 0.0000 24342.1545 -37059.2067 309.3433 -61401.3612 -36869.8382 310.2352 109.4190 124.3519 351609.8330 10.6245 11.5528 LDB: ============= START OF LOAD BALANCING ============== 50419.5 LDB: ============== END OF LOAD BALANCING =============== 50419.5 LDB: =============== DONE WITH MIGRATION ================ 50419.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50419.9 LDB: Largest compute 666 load 0.043081 is 13.1% of average load 0.329654 LDB: Average compute 0.011210 is 3.4% of average load 0.329654 LDB: TIME 50419.9 LOAD: AVG 0.329654 MAX 0.349843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50419.9 LOAD: AVG 0.329654 MAX 0.349843 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50419.9 LOAD: AVG 0.329654 MAX 0.345679 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50419.9 LDB: =============== DONE WITH MIGRATION ================ 50419.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44123000 -46.9082 176.46 -47.2078 176.46 -163.013 -88.4433 -47.2078 -88.4433 -279.455 GPRESSURE: 44123000 -68.3386 169.606 -168.942 129.063 -102.987 34.1889 -186.317 39.0351 -255.328 PRESSAVG: 44123000 16.7862 24.8505 -9.55454 24.8505 -24.4913 -28.8195 -9.55454 -28.8195 14.5193 GPRESSAVG: 44123000 16.6979 25.8078 -11.8532 23.7344 -25.0235 -27.0644 -9.53863 -28.9364 16.3052 TIMING: 44123000 CPU: 50421.7, 0.00925548/step Wall: 50421.7, 0.00925549/step, 15.1096 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44123000 1891.0051 10440.0971 6879.5469 84.9570 -81158.2090 378.7825 0.0000 0.0000 24551.0228 -36932.7977 311.9976 -61483.8204 -36756.5392 309.4002 -163.1254 -142.2179 351873.8652 2.2714 2.6599 PRESSURE: 44123500 -32.2034 -195.387 -262.183 -195.387 237.715 -213.883 -262.183 -213.883 76.6081 GPRESSURE: 44123500 -37.0293 -93.4281 -295.888 -136.729 231.003 -166.114 -175.234 -166.751 154.622 PRESSAVG: 44123500 41.7286 14.4805 -46.9327 14.4805 -18.4977 48.1446 -46.9327 48.1446 -1.74338 GPRESSAVG: 44123500 44.4543 11.7985 -44.2677 14.7477 -18.1352 45.7973 -47.432 48.9592 -0.687693 TIMING: 44123500 CPU: 50426.4, 0.00928754/step Wall: 50426.4, 0.00928754/step, 15.1606 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44123500 1933.3799 10362.4783 6843.2852 86.1581 -81155.4505 433.2201 0.0000 0.0000 24467.9866 -37028.9424 310.9424 -61496.9290 -36847.8197 310.6184 94.0399 116.1983 349122.1910 7.1625 8.5438 PRESSURE: 44124000 -421.107 -37.5568 17.8701 -37.5568 -45.629 -70.6376 17.8701 -70.6376 750.609 GPRESSURE: 44124000 -281.094 -75.1796 -18.1701 -37.0599 -8.63032 -44.0511 -2.50519 -77.665 699.985 PRESSAVG: 44124000 24.4158 -11.1864 -11.0999 -11.1864 -45.1661 56.674 -11.0999 56.674 13.1861 GPRESSAVG: 44124000 23.6494 -11.7828 -10.3624 -11.6888 -44.6775 57.9972 -11.0688 57.6859 13.0987 TIMING: 44124000 CPU: 50431, 0.00929144/step Wall: 50431, 0.00929144/step, 15.1657 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44124000 1966.8883 10439.5749 6911.4898 92.0996 -81348.5040 456.3169 0.0000 0.0000 24270.7323 -37211.4022 308.4356 -61482.1345 -37041.7794 309.0702 94.6243 136.7535 349569.0442 -2.5214 -2.6431 LDB: ============= START OF LOAD BALANCING ============== 50434.4 LDB: ============== END OF LOAD BALANCING =============== 50434.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50434.4 LDB: ============= START OF LOAD BALANCING ============== 50434.8 LDB: Largest compute 666 load 0.041521 is 12.6% of average load 0.329519 LDB: Average compute 0.011248 is 3.4% of average load 0.329519 LDB: TIME 50434.8 LOAD: AVG 0.329519 MAX 0.358136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50434.8 LOAD: AVG 0.329519 MAX 0.358136 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50434.8 LOAD: AVG 0.329519 MAX 0.347343 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50434.8 LDB: =============== DONE WITH MIGRATION ================ 50434.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44124500 -41.1717 -233.453 -1.79868 -233.453 -164.023 216.985 -1.79868 216.985 463.051 GPRESSURE: 44124500 27.4647 -259.703 -86.6009 -190.826 -137.984 181.389 42.3969 -23.1926 424.133 PRESSAVG: 44124500 84.3982 -54.4486 -27.0786 -54.4486 -109.884 -53.1475 -27.0786 -53.1475 23.9768 GPRESSAVG: 44124500 85.26 -56.555 -27.0076 -52.536 -109.077 -52.6794 -27.0949 -53.4331 23.1342 TIMING: 44124500 CPU: 50435.7, 0.00935917/step Wall: 50435.7, 0.00935917/step, 15.2749 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44124500 1877.2578 10449.5821 6865.1363 96.2293 -81470.7064 549.3545 0.0000 0.0000 24473.2243 -37159.9220 311.0089 -61633.1463 -36975.1773 309.8720 85.9522 104.5380 349940.2439 -0.5031 -0.2276 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 820.826 -108.303 355.674 -108.303 23.4976 -162.652 355.674 -162.652 585.682 GPRESSURE: 44125000 854.076 -226.01 285.242 -13.3705 247.752 -18.2565 173.748 -152.748 372.848 PRESSAVG: 44125000 -23.0263 -15.4734 3.13658 -15.4734 -10.393 15.0263 3.13658 15.0263 -46.3308 GPRESSAVG: 44125000 -22.0884 -15.9647 5.45429 -14.9187 -10.2911 15.7388 2.50906 17.1426 -45.2595 TIMING: 44125000 CPU: 50440.3, 0.00929775/step Wall: 50440.3, 0.00929775/step, 15.1734 hours remaining, 3907.785156 MB of memory 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 1875.5142 10355.7596 6867.2133 76.6844 -81458.1880 616.0431 0.0000 0.0000 24466.8451 -37200.1284 310.9279 -61666.9735 -37027.1623 309.3352 476.6685 491.5586 348641.8601 -26.5834 -25.8797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44125000 PRESSURE: 44125500 281.37 -132.91 -294.052 -132.91 70.5159 170.631 -294.052 170.631 -56.4112 GPRESSURE: 44125500 397.211 -123.673 -119.554 -235.908 119.125 176.488 -199.829 -20.923 -158.838 PRESSAVG: 44125500 -42.4622 -40.694 -43.2882 -40.694 5.28646 11.2835 -43.2882 11.2835 -5.74778 GPRESSAVG: 44125500 -41.8543 -40.5529 -43.6618 -40.8067 5.29592 10.3245 -42.7758 11.564 -3.56581 TIMING: 44125500 CPU: 50445, 0.00927406/step Wall: 50445, 0.00927406/step, 15.1335 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44125500 1866.7759 10517.6513 6925.6490 97.7737 -81416.3064 623.5780 0.0000 0.0000 24628.5009 -36756.3775 312.9822 -61384.8785 -36581.4091 311.0978 98.4916 119.1661 350285.3432 -14.3078 -13.3747 LDB: ============= START OF LOAD BALANCING ============== 50449.3 LDB: ============== END OF LOAD BALANCING =============== 50449.3 LDB: =============== DONE WITH MIGRATION ================ 50449.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50449.6 LDB: Largest compute 454 load 0.043643 is 13.3% of average load 0.328222 LDB: Average compute 0.011223 is 3.4% of average load 0.328222 LDB: TIME 50449.6 LOAD: AVG 0.328222 MAX 0.354961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50449.6 LOAD: AVG 0.328222 MAX 0.354961 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50449.6 LOAD: AVG 0.328222 MAX 0.345868 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50449.7 LDB: =============== DONE WITH MIGRATION ================ 50449.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44126000 -298.415 69.8636 57.1911 69.8636 314.561 219.762 57.1911 219.762 276.001 GPRESSURE: 44126000 -143.741 -45.8346 207.173 141.213 411.248 344.934 128.853 414.461 127.239 PRESSAVG: 44126000 1.80685 -2.58626 -26.5545 -2.58626 42.9138 42.2894 -26.5545 42.2894 -5.3117 GPRESSAVG: 44126000 2.39146 -5.36506 -27.1203 -3.27249 42.0569 42.5611 -24.7759 39.9398 -5.9081 TIMING: 44126000 CPU: 50449.6, 0.00928404/step Wall: 50449.6, 0.00928404/step, 15.1485 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44126000 1933.1700 10547.6088 6853.5729 92.4936 -81243.9053 632.0018 0.0000 0.0000 24366.8156 -36818.2426 309.6567 -61185.0582 -36646.0925 311.7486 97.3822 131.5820 350058.6265 13.1363 12.8468 PRESSURE: 44126500 87.1747 -40.2524 16.5962 -40.2524 -34.9414 11.6043 16.5962 11.6043 135.876 GPRESSURE: 44126500 101.781 -17.6179 -96.9542 -29.0614 -35.4365 8.52291 83.3098 -7.2857 215.634 PRESSAVG: 44126500 37.1701 -63.1356 -37.2061 -63.1356 47.5074 -5.24434 -37.2061 -5.24434 -21.1344 GPRESSAVG: 44126500 36.9813 -61.8516 -35.4361 -63.1125 48.4466 -6.12636 -40.2469 -6.85929 -21.5964 TIMING: 44126500 CPU: 50454.3, 0.00929492/step Wall: 50454.3, 0.00929492/step, 15.1649 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44126500 1953.1059 10429.7149 6868.9442 104.0104 -81845.6530 948.2090 0.0000 0.0000 24486.5942 -37055.0743 311.1788 -61541.6685 -36880.6225 311.4508 62.7031 93.9930 349732.4356 21.1810 21.2772 PRESSURE: 44127000 -382.369 291.989 -622.052 291.989 4.14123 -153.885 -622.052 -153.885 74.226 GPRESSURE: 44127000 -283.886 345.043 -381.362 253.76 -71.5091 -99.2762 -643.516 -101.548 88.035 PRESSAVG: 44127000 33.9457 -2.00925 -37.4734 -2.00925 -20.6726 -79.9232 -37.4734 -79.9232 -28.4644 GPRESSAVG: 44127000 34.5674 -2.21136 -38.8306 -2.78223 -19.519 -80.1374 -37.4105 -80.2226 -28.3316 TIMING: 44127000 CPU: 50458.9, 0.00924048/step Wall: 50458.9, 0.00924048/step, 15.0748 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44127000 1913.4851 10520.7273 6841.8059 82.2151 -81314.8210 439.5519 0.0000 0.0000 24284.1900 -37232.8457 308.6066 -61517.0357 -37058.9940 309.9325 -101.3340 -89.1201 350094.4763 -5.0638 -4.4278 LDB: ============= START OF LOAD BALANCING ============== 50464.1 LDB: ============== END OF LOAD BALANCING =============== 50464.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50464.1 LDB: ============= START OF LOAD BALANCING ============== 50464.5 LDB: Largest compute 454 load 0.043522 is 13.2% of average load 0.329239 LDB: Average compute 0.011236 is 3.4% of average load 0.329239 LDB: TIME 50464.5 LOAD: AVG 0.329239 MAX 0.356456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50464.5 LOAD: AVG 0.329239 MAX 0.356456 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50464.5 LOAD: AVG 0.329239 MAX 0.346897 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50464.5 LDB: =============== DONE WITH MIGRATION ================ 50464.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44127500 -43.6772 -131.416 -341.544 -131.416 355.545 117.75 -341.544 117.75 -920.393 GPRESSURE: 44127500 -9.13987 117.191 -293.82 -117.373 323.375 13.9311 -239.365 39.9797 -829.32 PRESSAVG: 44127500 2.90448 -4.99155 -58.0047 -4.99155 -31.9833 -25.4569 -58.0047 -25.4569 0.107585 GPRESSAVG: 44127500 3.7047 -3.66612 -58.0152 -3.09787 -31.5786 -24.5698 -58.389 -24.0797 1.55896 TIMING: 44127500 CPU: 50463.5, 0.00927159/step Wall: 50463.5, 0.00927159/step, 15.1243 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44127500 1880.7708 10459.7885 6911.6361 100.6492 -81408.1994 372.1383 0.0000 0.0000 24298.8134 -37384.4031 308.7925 -61683.2164 -37209.4756 309.6415 -202.8416 -171.6948 349377.9989 -9.6571 -8.7717 PRESSURE: 44128000 241.144 130.511 -48.5833 130.511 -240.91 256.592 -48.5833 256.592 357.886 GPRESSURE: 44128000 289.677 5.67211 29.0568 -112.743 -245.047 266.051 -75.1275 168.817 401.64 PRESSAVG: 44128000 39.8805 -32.3754 13.8824 -32.3754 -60.5179 33.1018 13.8824 33.1018 -11.2929 GPRESSAVG: 44128000 38.0726 -30.8456 13.2073 -32 -58.5474 34.0157 13.3568 32.0829 -10.6433 TIMING: 44128000 CPU: 50468.1, 0.00926773/step Wall: 50468.1, 0.00926773/step, 15.1167 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44128000 1869.9907 10477.3849 6853.0138 93.0932 -81654.8327 513.8122 0.0000 0.0000 24406.9188 -37440.6191 310.1663 -61847.5379 -37262.9370 308.5774 119.3732 148.7565 350004.1309 -10.6434 -10.3727 PRESSURE: 44128500 158.209 -193.41 -216.189 -193.41 -614.79 220.922 -216.189 220.922 -155.757 GPRESSURE: 44128500 77.6795 -15.0402 -165.393 -225.88 -605.947 245.926 -20.903 159.045 67.4773 PRESSAVG: 44128500 14.8247 -62.3108 18.4088 -62.3108 43.3934 -3.6156 18.4088 -3.6156 -15.4339 GPRESSAVG: 44128500 15.4039 -63.366 19.2178 -64.1554 44.0459 -4.93507 21.2241 -4.33753 -15.845 TIMING: 44128500 CPU: 50472.8, 0.00931798/step Wall: 50472.8, 0.00931798/step, 15.1974 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44128500 1916.6457 10504.6276 6889.3000 88.7789 -81143.3818 476.6168 0.0000 0.0000 24259.9430 -37007.4697 308.2985 -61267.4127 -36834.9295 309.6535 -204.1129 -153.5966 350814.3302 14.2614 14.5349 LDB: ============= START OF LOAD BALANCING ============== 50479 LDB: ============== END OF LOAD BALANCING =============== 50479 LDB: =============== DONE WITH MIGRATION ================ 50479 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50479.4 LDB: Largest compute 666 load 0.042645 is 13.0% of average load 0.328577 LDB: Average compute 0.011193 is 3.4% of average load 0.328577 LDB: TIME 50479.4 LOAD: AVG 0.328577 MAX 0.3548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50479.4 LOAD: AVG 0.328577 MAX 0.3548 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50479.4 LOAD: AVG 0.328577 MAX 0.346301 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50479.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50479.4 PRESSURE: 44129000 -236.861 -102.621 155.225 -102.621 -521.77 401.704 155.225 401.704 -26.3564 GPRESSURE: 44129000 -282.436 -48.1942 148.161 -150.966 -336.76 491.255 201.348 348.222 -133.523 PRESSAVG: 44129000 0.265553 -53.3036 -1.00446 -53.3036 5.96788 -30.4942 -1.00446 -30.4942 17.7875 GPRESSAVG: 44129000 0.794465 -51.1561 -1.98934 -53.5475 6.60037 -30.3631 0.439223 -28.9477 16.2425 TIMING: 44129000 CPU: 50477.5, 0.00930858/step Wall: 50477.5, 0.00930858/step, 15.1807 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44129000 1876.6343 10522.0078 6919.6038 87.5607 -81191.7621 467.0114 0.0000 0.0000 24554.2728 -36764.6713 312.0389 -61318.9441 -36584.4277 311.0489 -261.6625 -250.9065 352170.5481 8.0070 7.8791 PRESSURE: 44129500 49.034 -80.2991 270.629 -80.2991 274.471 -191.914 270.629 -191.914 320.486 GPRESSURE: 44129500 69.0582 -90.0966 221.164 143.727 196.571 -204.439 59.9771 -51.525 426.606 PRESSAVG: 44129500 0.836724 5.08954 23.5543 5.08954 -17.8763 -51.9902 23.5543 -51.9902 -29.5773 GPRESSAVG: 44129500 1.20668 3.91602 23.5039 5.27683 -17.1412 -53.7806 23.361 -50.6506 -29.2212 TIMING: 44129500 CPU: 50482.1, 0.00920533/step Wall: 50482.1, 0.00920533/step, 15.0111 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44129500 1883.5018 10569.2606 6902.1878 84.2996 -81485.0530 704.3290 0.0000 0.0000 24667.4838 -36673.9904 313.4776 -61341.4742 -36502.1707 310.1366 214.6637 230.7450 351509.1377 -15.5390 -15.0519 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 -110.928 57.5422 -168.281 57.5422 159.818 -308.635 -168.281 -308.635 87.3447 GPRESSURE: 44130000 -46.4286 103.167 -157.124 -77.2456 153.465 -149.415 -252.769 -137.061 111.218 PRESSAVG: 44130000 -52.23 5.3964 28.07 5.3964 -11.6642 -32.2211 28.07 -32.2211 6.80271 GPRESSAVG: 44130000 -52.215 6.93912 24.0843 5.36865 -11.3934 -31.2209 27.292 -34.0082 5.43656 TIMING: 44130000 CPU: 50486.7, 0.00930377/step Wall: 50486.7, 0.00930377/step, 15.1703 hours remaining, 3907.785156 MB of memory 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 1939.4591 10550.3087 6901.4464 100.6052 -81007.9335 431.1271 0.0000 0.0000 24423.1760 -36661.8110 310.3729 -61084.9870 -36488.5083 310.8359 45.4116 72.7515 351680.3587 -19.0305 -19.3906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44130000 PRESSURE: 44130500 443.007 -324.093 0.674955 -324.093 483.636 -264.616 0.674955 -264.616 393.158 GPRESSURE: 44130500 450.078 -224.353 43.4495 -282.31 555.013 -119.499 -203.975 -191.703 383.295 PRESSAVG: 44130500 -9.57672 -27.4315 40.7762 -27.4315 6.86107 16.5364 40.7762 16.5364 -3.65733 GPRESSAVG: 44130500 -12.191 -26.7511 41.3686 -27.3242 7.94936 13.6321 40.6684 15.7719 -2.95413 TIMING: 44130500 CPU: 50491.3, 0.00923091/step Wall: 50491.3, 0.00923091/step, 15.0502 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44130500 1884.6575 10507.8938 6929.3117 85.8852 -81217.6810 639.9667 0.0000 0.0000 24260.9725 -36908.9936 308.3116 -61169.9662 -36734.3496 311.2783 439.9335 462.7954 350319.1240 -2.1243 -2.3986 LDB: ============= START OF LOAD BALANCING ============== 50493.8 LDB: ============== END OF LOAD BALANCING =============== 50493.8 LDB: =============== DONE WITH MIGRATION ================ 50493.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50494.2 LDB: Largest compute 3084 load 0.042410 is 12.9% of average load 0.329792 LDB: Average compute 0.011236 is 3.4% of average load 0.329792 LDB: TIME 50494.2 LOAD: AVG 0.329792 MAX 0.352531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50494.2 LOAD: AVG 0.329792 MAX 0.352531 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50494.2 LOAD: AVG 0.329792 MAX 0.347438 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50494.2 LDB: =============== DONE WITH MIGRATION ================ 50494.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44131000 -70.4322 -415.553 -37.434 -415.553 -88.0976 -220.722 -37.434 -220.722 -395.439 GPRESSURE: 44131000 -203.497 -514.104 -80.3634 -327.266 93.9825 -95.2863 -173.137 -120.88 -375.951 PRESSAVG: 44131000 32.8354 -64.2289 3.59614 -64.2289 -14.6125 -7.67752 3.59614 -7.67752 5.1019 GPRESSAVG: 44131000 32.0019 -64.5843 4.64275 -64.3543 -14.6536 -9.73452 3.19129 -8.67375 4.08283 TIMING: 44131000 CPU: 50496, 0.00927063/step Wall: 50496, 0.00927063/step, 15.1137 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44131000 1955.6360 10626.0541 6892.2367 89.0327 -81432.9131 632.1646 0.0000 0.0000 24491.4334 -36746.3558 311.2403 -61237.7892 -36570.8568 311.1735 -184.6564 -161.8219 350834.0499 7.7749 7.1437 PRESSURE: 44131500 207.127 502.164 -55.1137 502.164 182.118 -169.349 -55.1137 -169.349 202.923 GPRESSURE: 44131500 179.868 444.894 -27.1619 503.868 302.75 -117.001 -24.2511 -194.191 207.009 PRESSAVG: 44131500 -26.04 33.8372 -34.2478 33.8372 59.28 -7.27913 -34.2478 -7.27913 -14.4001 GPRESSAVG: 44131500 -25.6453 37.0132 -32.8456 34.9216 57.6209 -9.30672 -33.4402 -5.41636 -13.1698 TIMING: 44131500 CPU: 50500.6, 0.00927473/step Wall: 50500.6, 0.00927473/step, 15.1191 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44131500 1904.0838 10495.1680 6922.1833 92.1972 -81354.4383 778.9643 0.0000 0.0000 24524.0481 -36637.7936 311.6548 -61161.8417 -36448.1478 312.0773 197.3895 229.8754 350133.9626 6.2800 6.2686 PRESSURE: 44132000 44.0241 201.992 228.35 201.992 276.885 353.715 228.35 353.715 114.497 GPRESSURE: 44132000 126.722 250.148 65.1994 43.4934 327.257 226.619 84.6633 298.954 30.8246 PRESSAVG: 44132000 -95.689 -53.2417 12.3353 -53.2417 85.7672 -21.5649 12.3353 -21.5649 10.3496 GPRESSAVG: 44132000 -95.7902 -52.8644 14.3534 -52.8349 85.3215 -21.7394 12.5603 -22.2754 10.1778 TIMING: 44132000 CPU: 50505.2, 0.00921557/step Wall: 50505.2, 0.00921558/step, 15.0214 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44132000 1946.0395 10398.5380 6931.5176 85.8834 -81281.2817 724.3603 0.0000 0.0000 24577.9009 -36617.0420 312.3392 -61194.9429 -36437.8637 312.8402 145.1353 161.6012 351334.2755 0.1426 -0.0970 LDB: ============= START OF LOAD BALANCING ============== 50508.6 LDB: ============== END OF LOAD BALANCING =============== 50508.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50508.6 LDB: ============= START OF LOAD BALANCING ============== 50509 LDB: Largest compute 3083 load 0.042347 is 12.9% of average load 0.327447 LDB: Average compute 0.011171 is 3.4% of average load 0.327447 LDB: TIME 50509 LOAD: AVG 0.327447 MAX 0.355169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50509 LOAD: AVG 0.327447 MAX 0.355169 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50509 LOAD: AVG 0.327447 MAX 0.345059 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50509 LDB: =============== DONE WITH MIGRATION ================ 50509 Info: useSync: 1 useProxySync: 0 PRESSURE: 44132500 355.018 369.964 -99.5714 369.964 155.052 -80.7344 -99.5714 -80.7344 528.491 GPRESSURE: 44132500 431.838 136.865 -59.5674 225.786 179.271 -106.916 -32.7653 -38.381 507.158 PRESSAVG: 44132500 -76.127 34.5319 -2.95397 34.5319 81.7615 3.7118 -2.95397 3.7118 7.24494 GPRESSAVG: 44132500 -76.8769 33.832 -2.44451 35.1161 80.8331 3.33531 -3.0636 3.4454 7.65952 TIMING: 44132500 CPU: 50509.9, 0.00928699/step Wall: 50509.9, 0.00928699/step, 15.1365 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44132500 1788.7611 10421.3604 6913.1933 84.7553 -81224.0486 659.6286 0.0000 0.0000 24518.0662 -36838.2838 311.5788 -61356.3500 -36659.7026 311.7150 346.1871 372.7558 351364.3800 4.2932 3.8719 PRESSURE: 44133000 -80.2933 333.487 48.4214 333.487 289.357 -39.7087 48.4214 -39.7087 0.264921 GPRESSURE: 44133000 -62.6234 113.731 318.173 156.55 421.26 31.5129 -177.893 75.9487 -62.3928 PRESSAVG: 44133000 0.585879 -8.25075 10.086 -8.25075 19.3425 38.0085 10.086 38.0085 -16.1406 GPRESSAVG: 44133000 0.167871 -6.4289 9.39996 -9.06043 20.4852 37.5191 8.54374 38.0103 -15.0414 TIMING: 44133000 CPU: 50514.5, 0.00920266/step Wall: 50514.5, 0.00920266/step, 14.9978 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44133000 1898.3953 10513.6575 6849.3022 78.4275 -81290.3477 769.7444 0.0000 0.0000 24589.4550 -36591.3657 312.4860 -61180.8207 -36406.7875 311.4031 69.7762 98.7479 351321.0028 1.2626 1.8705 PRESSURE: 44133500 -453.176 -48.5724 381.879 -48.5724 -518.633 44.9687 381.879 44.9687 -587.755 GPRESSURE: 44133500 -390.759 11.2129 303.98 96.359 -539.735 18.8 267.598 28.3015 -580.43 PRESSAVG: 44133500 -60.299 26.6632 42.6813 26.6632 52.7705 38.7665 42.6813 38.7665 -15.3811 GPRESSAVG: 44133500 -60.4086 29.1123 41.0721 26.1924 53.8924 39.8767 42.9607 37.5649 -15.1479 TIMING: 44133500 CPU: 50519.1, 0.00920085/step Wall: 50519.1, 0.00920085/step, 14.9936 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44133500 1902.4373 10467.3947 6848.8776 80.7302 -80931.9482 390.4004 0.0000 0.0000 24598.3008 -36643.8072 312.5984 -61242.1080 -36449.2414 312.3784 -519.8547 -503.6414 353333.4323 -7.6365 -7.2214 LDB: ============= START OF LOAD BALANCING ============== 50523.4 LDB: ============== END OF LOAD BALANCING =============== 50523.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50523.4 LDB: ============= START OF LOAD BALANCING ============== 50523.7 LDB: Largest compute 898 load 0.042789 is 13.0% of average load 0.328019 LDB: Average compute 0.011171 is 3.4% of average load 0.328019 LDB: TIME 50523.7 LOAD: AVG 0.328019 MAX 0.347276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50523.7 LOAD: AVG 0.328019 MAX 0.347276 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50523.7 LOAD: AVG 0.328019 MAX 0.345694 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50523.7 LDB: =============== DONE WITH MIGRATION ================ 50523.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44134000 -59.4612 44.0406 -83.7298 44.0406 32.5282 49.9459 -83.7298 49.9459 106.074 GPRESSURE: 44134000 -93.5025 -138.398 -130.712 -152.264 -35.6678 54.1736 -80.4092 -76.4709 213.195 PRESSAVG: 44134000 -59.7911 17.9661 -4.22236 17.9661 23.1038 -10.3671 -4.22236 -10.3671 -17.1243 GPRESSAVG: 44134000 -60.7026 14.927 -4.29043 17.3536 21.8957 -11.4228 -3.7138 -9.52809 -17.2712 TIMING: 44134000 CPU: 50523.7, 0.00925261/step Wall: 50523.7, 0.00925261/step, 15.0766 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44134000 1845.1788 10428.6173 6914.5687 86.1680 -81599.5403 760.9463 0.0000 0.0000 24453.4164 -37110.6448 310.7572 -61564.0612 -36938.0433 309.3031 26.3804 28.0084 351839.3254 -17.9372 -18.6927 PRESSURE: 44134500 -365.54 38.0342 -106.208 38.0342 89.5426 -62.9241 -106.208 -62.9241 -93.3759 GPRESSURE: 44134500 -227.593 56.9502 -301.783 -22.9196 119.962 1.58731 -67.9689 -80.1728 -242.015 PRESSAVG: 44134500 -33.3107 -7.6606 0.747973 -7.6606 61.0626 -23.3172 0.747973 -23.3172 6.53527 GPRESSAVG: 44134500 -33.503 -5.93348 -0.439282 -8.64675 62.9425 -25.6833 -1.55623 -23.216 4.82252 TIMING: 44134500 CPU: 50528.3, 0.0092756/step Wall: 50528.3, 0.0092756/step, 15.1128 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44134500 1939.0574 10464.9134 6917.3921 87.2741 -81350.4987 502.7631 0.0000 0.0000 24449.1797 -36989.9189 310.7034 -61439.0986 -36810.5790 310.1743 -123.1245 -116.5489 350104.3024 11.4290 11.4207 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 -401.957 -147.685 -315.072 -147.685 64.7127 360.019 -315.072 360.019 -548.857 GPRESSURE: 44135000 -409.472 -14.1972 -384.148 73.0323 164.52 381.746 -239.959 107.516 -570.932 PRESSAVG: 44135000 -58.4979 34.7659 -31.9311 34.7659 66.51 4.60266 -31.9311 4.60266 -4.74604 GPRESSAVG: 44135000 -58.4033 36.3431 -30.4519 33.642 66.6317 5.26732 -31.5724 2.91466 -5.4962 TIMING: 44135000 CPU: 50533, 0.00932954/step Wall: 50533, 0.00932954/step, 15.1994 hours remaining, 3907.785156 MB of memory 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 1901.3415 10429.3308 6872.4776 92.9886 -81594.1442 654.8233 0.0000 0.0000 24478.8969 -37164.2854 311.0810 -61643.1823 -36975.8323 310.8111 -295.3672 -271.9612 350876.7640 1.0887 0.9107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44135000 LDB: ============= START OF LOAD BALANCING ============== 50538.2 LDB: ============== END OF LOAD BALANCING =============== 50538.2 LDB: =============== DONE WITH MIGRATION ================ 50538.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50538.6 LDB: Largest compute 3084 load 0.042664 is 12.9% of average load 0.329711 LDB: Average compute 0.011195 is 3.4% of average load 0.329711 LDB: TIME 50538.6 LOAD: AVG 0.329711 MAX 0.348774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50538.6 LOAD: AVG 0.329711 MAX 0.348774 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50538.6 LOAD: AVG 0.329711 MAX 0.347285 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50538.6 LDB: =============== DONE WITH MIGRATION ================ 50538.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44135500 -651.31 475.353 331.888 475.353 247.759 27.5022 331.888 27.5022 186.837 GPRESSURE: 44135500 -566.556 210.46 196.883 328.847 209.84 24.8238 234.109 -71.4798 167.215 PRESSAVG: 44135500 -79.8776 25.9524 11.5971 25.9524 98.749 -14.0087 11.5971 -14.0087 2.24501 GPRESSAVG: 44135500 -79.9987 24.6028 10.7316 26.8257 98.0884 -15.4421 15.8151 -11.3968 0.728353 TIMING: 44135500 CPU: 50537.6, 0.00924383/step Wall: 50537.6, 0.00924383/step, 15.0585 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44135500 1935.9202 10434.8490 6866.2719 96.7724 -81515.9226 721.6920 0.0000 0.0000 24394.7106 -37065.7066 310.0112 -61460.4172 -36887.7565 310.1417 -72.2379 -63.1669 350541.6391 7.0388 6.2727 PRESSURE: 44136000 375.481 -230.297 136.768 -230.297 354.42 -128.051 136.768 -128.051 -479.074 GPRESSURE: 44136000 349.807 -256.443 174.693 -183.677 365.632 -12.0822 141.62 -204.357 -410.295 PRESSAVG: 44136000 -88.9853 -22.6067 -49.8521 -22.6067 88.6845 -10.8309 -49.8521 -10.8309 26.1777 GPRESSAVG: 44136000 -89.9302 -21.7776 -49.9558 -21.8277 88.898 -9.49639 -50.4925 -10.1631 26.7159 TIMING: 44136000 CPU: 50542.2, 0.00926039/step Wall: 50542.2, 0.00926039/step, 15.0842 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44136000 1943.7840 10500.3724 6857.9949 82.4435 -81702.1658 701.5856 0.0000 0.0000 24580.5869 -37035.3985 312.3733 -61615.9854 -36854.5414 309.6769 83.6090 101.7147 349694.1692 8.6256 8.5612 PRESSURE: 44136500 -48.275 255.218 -196.872 255.218 617.462 157.364 -196.872 157.364 185.68 GPRESSURE: 44136500 -19.5893 276.052 -174.872 305.042 672.975 239.397 -158.799 115.643 161.249 PRESSAVG: 44136500 -33.7423 30.6904 -89.2577 30.6904 -14.6923 47.5677 -89.2577 47.5677 -14.7781 GPRESSAVG: 44136500 -33.156 30.2709 -86.8787 29.5393 -15.8185 46.8945 -90.2769 47.4332 -15.7044 TIMING: 44136500 CPU: 50546.9, 0.00932224/step Wall: 50546.9, 0.00932224/step, 15.1836 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44136500 1881.8173 10464.6807 6860.7732 84.6580 -81667.9488 757.6654 0.0000 0.0000 24640.1571 -36978.1971 313.1303 -61618.3543 -36805.3565 310.5913 251.6223 271.5452 350454.2409 -21.0709 -21.5596 LDB: ============= START OF LOAD BALANCING ============== 50553.1 LDB: ============== END OF LOAD BALANCING =============== 50553.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50553.1 LDB: ============= START OF LOAD BALANCING ============== 50553.5 LDB: Largest compute 3084 load 0.042267 is 12.9% of average load 0.327162 LDB: Average compute 0.011183 is 3.4% of average load 0.327162 LDB: TIME 50553.5 LOAD: AVG 0.327162 MAX 0.365176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50553.5 LOAD: AVG 0.327162 MAX 0.365176 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50553.5 LOAD: AVG 0.327162 MAX 0.344958 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50553.5 LDB: =============== DONE WITH MIGRATION ================ 50553.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44137000 -417.613 228.073 136.697 228.073 -45.421 4.20066 136.697 4.20066 123.614 GPRESSURE: 44137000 -339.778 64.4721 275.969 114.43 -137.445 37.7543 51.5886 31.3303 199.7 PRESSAVG: 44137000 -65.6247 -31.7974 -14.5927 -31.7974 20.3477 41.8091 -14.5927 41.8091 -7.39678 GPRESSAVG: 44137000 -65.6926 -30.205 -12.9521 -30.9321 19.9461 41.964 -14.7236 41.0138 -7.80637 TIMING: 44137000 CPU: 50551.6, 0.009359/step Wall: 50551.6, 0.009359/step, 15.2422 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44137000 1862.2439 10413.5580 6875.6763 77.3215 -81313.1627 575.1395 0.0000 0.0000 24558.4654 -36950.7581 312.0922 -61509.2235 -36769.7373 310.3435 -113.1401 -92.5078 350646.1062 -17.5579 -17.8510 PRESSURE: 44137500 -740.23 89.9615 -159.486 89.9615 -101.1 -445.938 -159.486 -445.938 -293.624 GPRESSURE: 44137500 -596.064 292.895 -198.14 23.1731 -35.6699 -333.124 -329.696 -418.601 -377.151 PRESSAVG: 44137500 -74.0382 -27.376 9.74146 -27.376 26.2324 -18.4568 9.74146 -18.4568 18.7031 GPRESSAVG: 44137500 -74.387 -28.3714 10.1142 -26.6216 26.4424 -17.2602 8.91435 -19.4606 19.7342 TIMING: 44137500 CPU: 50556.2, 0.00928056/step Wall: 50556.2, 0.00928056/step, 15.1131 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44137500 2009.7412 10356.1132 6892.3022 100.8610 -81337.3698 498.0110 0.0000 0.0000 24634.2121 -36846.1292 313.0548 -61480.3413 -36678.3622 310.2380 -378.3181 -336.2948 349851.6302 -9.7009 -9.4035 PRESSURE: 44138000 -296.249 -233.684 -90.2259 -233.684 176.85 -237.005 -90.2259 -237.005 425.059 GPRESSURE: 44138000 -66.4534 -161.534 -57.8196 -394.853 61.4036 -192.144 -23.5697 -239.684 394.533 PRESSAVG: 44138000 -5.30159 2.66547 61.5076 2.66547 -2.26806 -22.5424 61.5076 -22.5424 9.23908 GPRESSAVG: 44138000 -5.47408 1.46281 63.1265 1.30273 -0.221517 -22.9253 60.5714 -22.1255 10.2987 TIMING: 44138000 CPU: 50560.9, 0.00936428/step Wall: 50560.9, 0.00936428/step, 15.2482 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44138000 1890.4769 10395.9284 6848.9469 91.4484 -81483.9343 538.5980 0.0000 0.0000 24530.9143 -37187.6216 311.7421 -61718.5358 -37009.3814 310.8240 101.8868 129.8276 350224.4849 0.5565 1.5344 PRESSURE: 44138500 -798.301 -165.937 -32.5412 -165.937 -174.331 -2.25441 -32.5412 -2.25441 179.039 GPRESSURE: 44138500 -712.79 -236.88 46.036 -288.709 -77.1107 28.8479 90.3069 13.4316 54.2491 PRESSAVG: 44138500 17.0803 -50.9584 39.3426 -50.9584 26.2147 20.7041 39.3426 20.7041 24.5169 GPRESSAVG: 44138500 16.1429 -49.4883 38.4133 -49.4864 26.8094 22.0344 38.1873 19.3722 23.8147 TIMING: 44138500 CPU: 50565.6, 0.0093517/step Wall: 50565.6, 0.0093517/step, 15.2264 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44138500 1958.4461 10507.7390 6844.4306 95.2290 -81455.9001 428.6569 0.0000 0.0000 24275.1568 -37346.2418 308.4919 -61621.3986 -37174.8822 309.8360 -264.5310 -245.2174 349375.4714 22.6040 22.2557 LDB: ============= START OF LOAD BALANCING ============== 50568 LDB: ============== END OF LOAD BALANCING =============== 50568 LDB: =============== DONE WITH MIGRATION ================ 50568 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50568.4 LDB: Largest compute 3084 load 0.043500 is 13.2% of average load 0.330711 LDB: Average compute 0.011273 is 3.4% of average load 0.330711 LDB: TIME 50568.4 LOAD: AVG 0.330711 MAX 0.357953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50568.4 LOAD: AVG 0.330711 MAX 0.357953 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50568.4 LOAD: AVG 0.330711 MAX 0.34789 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50568.4 LDB: =============== DONE WITH MIGRATION ================ 50568.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44139000 47.083 -16.5725 -228.895 -16.5725 -291.351 -210.601 -228.895 -210.601 196.403 GPRESSURE: 44139000 211.57 -77.5272 -254.63 113.767 -304.619 -153.082 -44.2185 20.2891 97.1354 PRESSAVG: 44139000 4.27405 37.3267 16.3084 37.3267 48.8218 58.1394 16.3084 58.1394 36.2628 GPRESSAVG: 44139000 5.38977 37.3628 16.7227 36.6972 48.2404 57.9152 15.5689 56.1238 36.6575 TIMING: 44139000 CPU: 50570.2, 0.00929212/step Wall: 50570.2, 0.00929212/step, 15.1281 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44139000 1934.5772 10473.4910 6828.5553 83.4262 -81437.3026 551.0372 0.0000 0.0000 24228.1386 -37338.0772 307.8943 -61566.2157 -37161.2742 309.2650 -15.9551 1.3623 348737.8126 29.7862 30.0959 PRESSURE: 44139500 -11.1555 -108.221 -8.91073 -108.221 416.956 -19.9302 -8.91073 -19.9302 278.674 GPRESSURE: 44139500 96.4848 -26.2884 79.1313 -107.089 367.069 -102.2 93.9286 49.6552 299.516 PRESSAVG: 44139500 -40.2779 -40.0982 19.3714 -40.0982 16.1887 -78.3687 19.3714 -78.3687 -23.8023 GPRESSAVG: 44139500 -40.4869 -41.653 22.8595 -39.7304 16.7611 -78.4239 17.0263 -74.7297 -24.9343 TIMING: 44139500 CPU: 50574.9, 0.00930157/step Wall: 50574.9, 0.00930157/step, 15.1422 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44139500 1917.6449 10363.1371 6861.2068 86.7006 -81649.4662 761.9060 0.0000 0.0000 24246.4393 -37412.4316 308.1269 -61658.8709 -37238.9871 309.0364 228.1584 254.3566 350793.1365 -15.9638 -16.2200 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 -833.716 -29.1854 -104.442 -29.1854 101.504 -106.955 -104.442 -106.955 387.643 GPRESSURE: 44140000 -750.172 -47.1856 -148.126 -110.527 100.398 -168.509 -158.601 2.14114 347.975 PRESSAVG: 44140000 -85.824 -35.2256 -41.7945 -35.2256 30.8506 -71.1057 -41.7945 -71.1057 -6.49019 GPRESSAVG: 44140000 -86.9057 -33.8996 -43.9902 -36.3544 31.4914 -70.126 -39.408 -69.4839 -7.11703 TIMING: 44140000 CPU: 50579.6, 0.00936642/step Wall: 50579.6, 0.00936642/step, 15.2464 hours remaining, 3907.785156 MB of memory 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 1865.1127 10350.8100 6814.9151 98.4276 -81392.6573 425.3917 0.0000 0.0000 24403.3508 -37434.6495 310.1210 -61838.0003 -37252.4263 309.8112 -114.8562 -100.5998 349379.0977 -20.4879 -20.8438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44140000 LDB: ============= START OF LOAD BALANCING ============== 50583 LDB: ============== END OF LOAD BALANCING =============== 50583 LDB: =============== DONE WITH MIGRATION ================ 50583 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50583.3 LDB: Largest compute 898 load 0.041093 is 12.4% of average load 0.330125 LDB: Average compute 0.011237 is 3.4% of average load 0.330125 LDB: TIME 50583.3 LOAD: AVG 0.330125 MAX 0.35478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50583.3 LOAD: AVG 0.330125 MAX 0.35478 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50583.3 LOAD: AVG 0.330125 MAX 0.348011 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50583.3 LDB: =============== DONE WITH MIGRATION ================ 50583.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44140500 -259.803 -26.1345 -257.66 -26.1345 -87.0659 -122.194 -257.66 -122.194 12.422 GPRESSURE: 44140500 -107.687 -120.639 -293.988 -176.478 -145.631 -109.202 -109.422 -100.724 -83.0649 PRESSAVG: 44140500 -52.1784 16.4986 13.2459 16.4986 76.6133 -52.5229 13.2459 -52.5229 22.4339 GPRESSAVG: 44140500 -52.1915 15.7596 12.8548 17.1446 75.4245 -50.8189 12.9477 -53.5972 21.6353 TIMING: 44140500 CPU: 50584.2, 0.00933206/step Wall: 50584.2, 0.00933206/step, 15.1892 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44140500 1870.1627 10313.6758 6829.0413 87.6271 -81302.9111 409.4334 0.0000 0.0000 24570.9954 -37221.9755 312.2514 -61792.9709 -37026.9447 308.7545 -111.4823 -112.1278 349915.0628 15.6229 14.9561 PRESSURE: 44141000 824.96 12.0326 -107.799 12.0326 -249.459 -87.7269 -107.799 -87.7269 -540.85 GPRESSURE: 44141000 776.811 71.6996 -65.2348 112.863 -251.365 44.617 -7.90275 -161.635 -493.52 PRESSAVG: 44141000 74.0031 13.568 -41.0408 13.568 -22.6564 -11.5565 -41.0408 -11.5565 19.8571 GPRESSAVG: 44141000 75.0329 12.9294 -39.0509 14.4247 -22.3996 -10.933 -40.4314 -12.2575 20.1448 TIMING: 44141000 CPU: 50588.9, 0.00934565/step Wall: 50588.9, 0.00934565/step, 15.21 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44141000 1944.1453 10493.8948 6851.2304 84.7796 -81505.7156 595.4333 0.0000 0.0000 24612.0926 -36924.1396 312.7737 -61536.2322 -36744.6590 310.3032 11.5506 10.6422 348447.2999 23.7346 24.2594 PRESSURE: 44141500 -282.96 47.2662 -324.981 47.2662 693.944 -188.643 -324.981 -188.643 31.1206 GPRESSURE: 44141500 32.3435 116.811 -445.672 52.13 586.834 -223.302 1.35898 80.2728 -132.065 PRESSAVG: 44141500 -18.0172 33.7388 51.3998 33.7388 -7.11197 -62.5943 51.3998 -62.5943 -38.8453 GPRESSAVG: 44141500 -18.1555 33.1338 51.9868 35.6756 -8.34263 -61.1786 53.243 -62.4847 -39.3619 TIMING: 44141500 CPU: 50593.5, 0.0092704/step Wall: 50593.5, 0.00927041/step, 15.0863 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44141500 1852.0663 10365.2678 6888.8789 90.3999 -81313.2131 610.1988 0.0000 0.0000 24412.7098 -37093.6916 310.2399 -61506.4015 -36916.0370 310.5528 147.3684 162.3709 349623.2502 -21.3248 -21.9534 LDB: ============= START OF LOAD BALANCING ============== 50597.8 LDB: ============== END OF LOAD BALANCING =============== 50597.8 LDB: =============== DONE WITH MIGRATION ================ 50597.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50598.2 LDB: Largest compute 3084 load 0.042627 is 13.0% of average load 0.328076 LDB: Average compute 0.011208 is 3.4% of average load 0.328076 LDB: TIME 50598.2 LOAD: AVG 0.328076 MAX 0.355129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50598.2 LOAD: AVG 0.328076 MAX 0.355129 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50598.2 LOAD: AVG 0.328076 MAX 0.344791 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50598.2 LDB: =============== DONE WITH MIGRATION ================ 50598.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44142000 -544.051 97.721 152.902 97.721 -65.6401 162.455 152.902 162.455 -362.566 GPRESSURE: 44142000 -438.61 125.265 55.8315 11.1973 -65.4135 144.521 140.825 14.6881 -443.162 PRESSAVG: 44142000 -45.7955 71.3872 52.731 71.3872 9.21446 -48.027 52.731 -48.027 -17.9167 GPRESSAVG: 44142000 -46.7231 69.5661 53.2841 72.0602 9.75631 -47.1307 52.1022 -49.2983 -17.1167 TIMING: 44142000 CPU: 50598.2, 0.00929555/step Wall: 50598.2, 0.00929555/step, 15.1259 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44142000 1850.5373 10398.6471 6855.7817 107.7483 -81051.3373 407.9043 0.0000 0.0000 24463.2540 -36967.4646 310.8822 -61430.7186 -36783.3927 311.1083 -324.0857 -315.7285 350719.3710 -18.1659 -18.0278 PRESSURE: 44142500 -374.245 -147.461 158.572 -147.461 -158.648 -228.535 158.572 -228.535 368.427 GPRESSURE: 44142500 -257.223 -163.415 174.335 -108.599 -169.937 -180.922 -1.16108 -157.04 416.071 PRESSAVG: 44142500 -7.90951 63.1306 -13.023 63.1306 -30.3741 -36.6718 -13.023 -36.6718 27.4976 GPRESSAVG: 44142500 -6.76484 64.1548 -13.8108 61.7032 -29.821 -38.2448 -13.4033 -34.2932 25.4886 TIMING: 44142500 CPU: 50602.8, 0.00924518/step Wall: 50602.8, 0.00924518/step, 15.0427 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44142500 1939.2356 10281.7720 6893.9157 88.2309 -81229.5987 575.2086 0.0000 0.0000 24447.8987 -37003.3370 310.6871 -61451.2358 -36827.5511 309.9232 -54.8220 -3.6964 351084.8263 -3.5953 -3.6991 PRESSURE: 44143000 -221.245 57.8982 -86.0438 57.8982 1.88082 119.499 -86.0438 119.499 83.0673 GPRESSURE: 44143000 -87.0941 -15.2551 -117.613 -83.3407 -44.9563 82.2499 91.0227 124.309 108.388 PRESSAVG: 44143000 4.4843 26.225 15.6742 26.225 24.2776 -22.4336 15.6742 -22.4336 -35.0906 GPRESSAVG: 44143000 4.37327 26.5071 16.6529 26.3834 21.5987 -21.5235 15.2384 -25.1311 -33.1265 TIMING: 44143000 CPU: 50607.4, 0.0092102/step Wall: 50607.4, 0.0092102/step, 14.9845 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44143000 1893.4412 10427.5482 6866.6733 96.5750 -81644.4463 749.9670 0.0000 0.0000 24356.1585 -37254.0832 309.5212 -61610.2416 -37089.3205 309.3052 -45.4322 -7.8876 349317.4415 -2.1096 -2.3849 LDB: ============= START OF LOAD BALANCING ============== 50612.7 LDB: ============== END OF LOAD BALANCING =============== 50612.7 LDB: =============== DONE WITH MIGRATION ================ 50612.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50613 LDB: Largest compute 3084 load 0.042456 is 12.9% of average load 0.328741 LDB: Average compute 0.011218 is 3.4% of average load 0.328741 LDB: TIME 50613 LOAD: AVG 0.328741 MAX 0.359065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50613 LOAD: AVG 0.328741 MAX 0.359065 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50613 LOAD: AVG 0.328741 MAX 0.346245 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50613 LDB: =============== DONE WITH MIGRATION ================ 50613 Info: useSync: 1 useProxySync: 0 PRESSURE: 44143500 -92.9162 599.102 160.083 599.102 -229.032 -13.638 160.083 -13.638 -327.058 GPRESSURE: 44143500 -103.104 634.907 89.502 347.384 -176.926 -18.0158 81.7529 -107.152 -289.753 PRESSAVG: 44143500 -2.01245 -4.50415 -26.9354 -4.50415 29.7607 -26.2293 -26.9354 -26.2293 33.6734 GPRESSAVG: 44143500 -4.10587 -4.33271 -28.2665 -4.0099 29.3201 -24.7733 -24.8245 -25.8144 35.6649 TIMING: 44143500 CPU: 50612.1, 0.00932696/step Wall: 50612.1, 0.00932696/step, 15.1731 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44143500 1892.0846 10395.7146 6849.4820 91.3906 -81447.8941 662.8861 0.0000 0.0000 24249.5303 -37306.8059 308.1662 -61556.3362 -37135.2636 308.8151 -216.3355 -189.9277 349572.2441 20.4739 20.2930 PRESSURE: 44144000 -944.428 111.867 107.747 111.867 -243.964 332.507 107.747 332.507 -112.914 GPRESSURE: 44144000 -842.89 130.087 -20.1285 190.716 -243.408 293.817 230.935 359.916 -70.5365 PRESSAVG: 44144000 30.0486 28.7468 37.8421 28.7468 27.5883 -33.5638 37.8421 -33.5638 -23.5411 GPRESSAVG: 44144000 29.6847 29.4436 38.3894 28.8701 27.037 -34.1086 37.9656 -33.4424 -23.2232 TIMING: 44144000 CPU: 50616.7, 0.00925988/step Wall: 50616.7, 0.00925988/step, 15.0627 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44144000 1922.8387 10347.8749 6843.4141 87.6276 -81466.9598 575.6924 0.0000 0.0000 24420.2308 -37269.2813 310.3355 -61689.5121 -37089.0646 309.5536 -433.7686 -385.6115 350595.2203 11.3653 11.1662 PRESSURE: 44144500 73.8783 228.387 -112.143 228.387 141.509 -156.067 -112.143 -156.067 -151.048 GPRESSURE: 44144500 154.548 228.797 -210.516 302.6 156.81 -239.5 -59.3111 -212.032 -152.212 PRESSAVG: 44144500 27.1532 6.86124 88.4425 6.86124 -5.98242 38.3305 88.4425 38.3305 -4.41946 GPRESSAVG: 44144500 27.9054 4.25126 88.1898 5.55725 -6.50299 38.9493 88.4542 39.0862 -4.77842 TIMING: 44144500 CPU: 50621.3, 0.00927606/step Wall: 50621.3, 0.00927606/step, 15.0878 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44144500 1877.8022 10410.1985 6858.7216 96.6586 -81227.8004 547.4216 0.0000 0.0000 24515.5974 -36921.4005 311.5474 -61436.9979 -36744.0354 310.3774 21.4466 53.0485 349703.0002 5.5838 5.5413 LDB: ============= START OF LOAD BALANCING ============== 50627.5 LDB: ============== END OF LOAD BALANCING =============== 50627.5 LDB: =============== DONE WITH MIGRATION ================ 50627.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50627.9 LDB: Largest compute 898 load 0.043104 is 13.1% of average load 0.329530 LDB: Average compute 0.011225 is 3.4% of average load 0.329530 LDB: TIME 50627.9 LOAD: AVG 0.32953 MAX 0.356686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50627.9 LOAD: AVG 0.32953 MAX 0.356686 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50627.9 LOAD: AVG 0.32953 MAX 0.347264 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50627.9 LDB: =============== DONE WITH MIGRATION ================ 50627.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44145000 WRITING COORDINATES TO RESTART FILE AT STEP 44145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44145000 -212.992 -165.346 386.126 -165.346 255.366 -197.481 386.126 -197.481 199.915 GPRESSURE: 44145000 -247.82 -114.454 207.002 -69.1065 368.454 -138.004 464.837 -282.754 189.657 PRESSAVG: 44145000 16.1585 58.3266 15.459 58.3266 23.6728 12.3353 15.459 12.3353 3.75989 GPRESSAVG: 44145000 15.2934 59.6886 15.6985 59.0275 24.0501 12.7506 12.8841 11.4043 2.54449 TIMING: 44145000 CPU: 50626, 0.00935302/step Wall: 50626, 0.00935302/step, 15.2117 hours remaining, 3907.785156 MB of memory 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 1875.0758 10344.3211 6939.4368 95.4353 -81331.8944 712.6918 0.0000 0.0000 24518.2507 -36846.6828 311.5811 -61364.9335 -36664.1247 311.3098 80.7631 103.4306 349368.8148 14.5304 13.9627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44145000 PRESSURE: 44145500 200.271 119.984 -151.349 119.984 -63.7768 130.571 -151.349 130.571 644.426 GPRESSURE: 44145500 250.476 -57.7873 -203.079 221.294 -45.4711 -3.19082 159.62 278.31 606.365 PRESSAVG: 44145500 5.10395 -12.8683 15.3223 -12.8683 11.5348 18.3542 15.3223 18.3542 38.972 GPRESSAVG: 44145500 5.26792 -13.2587 15.1043 -12.8209 12.5374 19.1081 13.608 16.0934 38.1308 TIMING: 44145500 CPU: 50630.7, 0.009293/step Wall: 50630.7, 0.009293/step, 15.1127 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44145500 1914.6511 10383.2365 6875.4976 85.7668 -81407.2663 674.6262 0.0000 0.0000 24605.9817 -36867.5064 312.6960 -61473.4881 -36692.9842 311.9854 260.3067 270.4568 350059.9955 18.5369 18.6453 PRESSURE: 44146000 746.325 -5.22156 -125.561 -5.22156 596.822 69.7083 -125.561 69.7083 124.743 GPRESSURE: 44146000 730.933 -149.261 -178.316 38.3168 673.226 119.089 -342.316 203.61 112.176 PRESSAVG: 44146000 6.01406 -3.74755 18.5042 -3.74755 41.9297 -1.23 18.5042 -1.23 -13.4741 GPRESSAVG: 44146000 6.29989 -3.50801 18.7356 -4.11486 41.3359 -2.52969 18.3463 -0.590295 -13.0838 TIMING: 44146000 CPU: 50635.3, 0.0093421/step Wall: 50635.3, 0.0093421/step, 15.1913 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44146000 1874.6973 10501.0944 6835.0036 95.6946 -81535.5407 788.4344 0.0000 0.0000 24400.9439 -37039.6725 310.0904 -61440.6163 -36859.1436 311.5472 489.2965 505.4448 349220.0456 11.4899 11.5173 PRESSURE: 44146500 562.153 -102.053 39.1455 -102.053 -28.5586 155.346 39.1455 155.346 189.285 GPRESSURE: 44146500 583.39 -65.5764 0.470382 -121.707 33.5446 110.283 240.093 81.6118 177.712 PRESSAVG: 44146500 -23.2982 16.5953 40.5777 16.5953 19.8147 -65.0487 40.5777 -65.0487 -28.734 GPRESSAVG: 44146500 -23.7116 15.856 42.1761 17.925 17.3789 -66.3288 40.9185 -66.4537 -28.2765 TIMING: 44146500 CPU: 50640, 0.00933028/step Wall: 50640, 0.00933027/step, 15.1708 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44146500 1837.7121 10502.0156 6887.5778 95.5316 -81243.7662 484.2401 0.0000 0.0000 24358.6684 -37078.0207 309.5531 -61436.6891 -36902.1460 310.6077 240.9598 264.8820 350122.4165 -10.7392 -11.5364 LDB: ============= START OF LOAD BALANCING ============== 50642.5 LDB: ============== END OF LOAD BALANCING =============== 50642.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50642.5 LDB: ============= START OF LOAD BALANCING ============== 50642.8 LDB: Largest compute 1338 load 0.041424 is 12.6% of average load 0.329435 LDB: Average compute 0.011242 is 3.4% of average load 0.329435 LDB: TIME 50642.8 LOAD: AVG 0.329435 MAX 0.351877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50642.8 LOAD: AVG 0.329435 MAX 0.351877 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50642.8 LOAD: AVG 0.329435 MAX 0.347169 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50642.8 LDB: =============== DONE WITH MIGRATION ================ 50642.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44147000 -68.5292 -217.586 174.446 -217.586 -123.474 -92.6654 174.446 -92.6654 -256.056 GPRESSURE: 44147000 -0.695287 -65.3131 290.024 -198.621 -71.9407 -55.9185 304.09 -174.705 -243.124 PRESSAVG: 44147000 -43.9705 -10.8714 30.2482 -10.8714 42.5995 -63.9304 30.2482 -63.9304 -2.37641 GPRESSAVG: 44147000 -43.3439 -11.3945 29.6236 -11.4364 43.3783 -62.3992 30.1757 -63.9117 -1.67464 TIMING: 44147000 CPU: 50644.6, 0.00929956/step Wall: 50644.6, 0.00929956/step, 15.1195 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44147000 1897.4492 10418.1767 6834.2332 95.1111 -81380.2286 582.2434 0.0000 0.0000 24289.5058 -37263.5091 308.6742 -61553.0149 -37089.0767 310.1326 -149.3533 -105.2533 349502.0624 -1.2491 -0.5467 PRESSURE: 44147500 -153.645 179.779 -28.8544 179.779 469.469 -188.027 -28.8544 -188.027 -174.708 GPRESSURE: 44147500 -19.9521 -63.1356 13.9312 115.362 422.35 -300.5 -9.32299 -144.048 -153.981 PRESSAVG: 44147500 -45.3057 -29.9705 18.282 -29.9705 86.8165 -9.37822 18.282 -9.37822 -0.204457 GPRESSAVG: 44147500 -46.6403 -30.9142 18.724 -29.3792 86.591 -11.2455 18.2893 -8.61366 0.0813317 TIMING: 44147500 CPU: 50649.3, 0.0093107/step Wall: 50649.3, 0.0093107/step, 15.1364 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44147500 1931.4858 10364.4130 6885.3898 93.8302 -81768.1299 898.2432 0.0000 0.0000 24604.8163 -36989.9516 312.6812 -61594.7679 -36803.8831 310.6011 47.0386 82.8055 350840.6531 13.7688 13.3440 PRESSURE: 44148000 -128.03 132.094 37.5066 132.094 252.45 24.4254 37.5066 24.4254 -82.7018 GPRESSURE: 44148000 -104.027 26.9235 6.57579 78.5834 330.647 -57.4637 -118.839 81.5371 -101.959 PRESSAVG: 44148000 -25.2148 -42.8976 26.2961 -42.8976 27.6989 -24.8872 26.2961 -24.8872 -25.4859 GPRESSAVG: 44148000 -26.3551 -41.9095 26.2701 -43.4964 29.2757 -24.0369 27.174 -23.5636 -24.4679 TIMING: 44148000 CPU: 50653.9, 0.00928571/step Wall: 50653.9, 0.00928572/step, 15.0944 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44148000 1853.3148 10369.2861 6873.8359 92.6668 -81593.8785 584.5523 0.0000 0.0000 24537.0774 -37283.1453 311.8204 -61820.2227 -37098.4598 310.9078 13.9059 41.5536 350436.8249 -7.6673 -7.1825 LDB: ============= START OF LOAD BALANCING ============== 50657.3 LDB: ============== END OF LOAD BALANCING =============== 50657.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50657.3 LDB: ============= START OF LOAD BALANCING ============== 50657.7 LDB: Largest compute 3084 load 0.041230 is 12.6% of average load 0.328229 LDB: Average compute 0.011201 is 3.4% of average load 0.328229 LDB: TIME 50657.7 LOAD: AVG 0.328229 MAX 0.351483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50657.7 LOAD: AVG 0.328229 MAX 0.351483 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50657.7 LOAD: AVG 0.328229 MAX 0.345543 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50657.7 LDB: =============== DONE WITH MIGRATION ================ 50657.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44148500 149.255 28.6869 -60.191 28.6869 287.425 -21.632 -60.191 -21.632 -272.744 GPRESSURE: 44148500 86.8951 57.4393 -35.8675 152.322 186.271 194.077 -53.492 -48.5838 -131.413 PRESSAVG: 44148500 -8.12652 -1.64869 14.7766 -1.64869 38.2189 -42.9795 14.7766 -42.9795 -42.8269 GPRESSAVG: 44148500 -8.11003 -2.64355 16.1059 -0.811497 39.1138 -41.6244 15.9516 -45.1415 -42.9893 TIMING: 44148500 CPU: 50658.6, 0.00931545/step Wall: 50658.6, 0.00931545/step, 15.1415 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44148500 1868.6583 10330.0711 6873.6525 95.3791 -81403.7130 431.1057 0.0000 0.0000 24363.0349 -37441.8114 309.6086 -61804.8463 -37262.9720 309.5471 54.6456 47.2510 349322.9757 -4.2448 -3.9952 PRESSURE: 44149000 -270.618 -35.1801 -196.017 -35.1801 -427.828 217.383 -196.017 217.383 -343.13 GPRESSURE: 44149000 -224.464 41.1769 -113.558 -51.6641 -403.097 137.205 -329.698 187.517 -283.758 PRESSAVG: 44149000 -82.3642 -74.8567 -23.1009 -74.8567 85.9611 -51.3642 -23.1009 -51.3642 27.5252 GPRESSAVG: 44149000 -82.3272 -75.654 -23.64 -75.6196 86.1735 -53.2525 -24.4268 -49.8453 26.7377 TIMING: 44149000 CPU: 50663.3, 0.00933758/step Wall: 50663.3, 0.00933758/step, 15.1762 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44149000 1907.9875 10351.5794 6882.5732 88.2624 -81406.0286 590.2454 0.0000 0.0000 24240.4641 -37344.9167 308.0510 -61585.3808 -37162.3708 308.4747 -347.1918 -303.7728 350697.8969 10.3740 10.1947 PRESSURE: 44149500 210.753 -238.233 -175.137 -238.233 370.49 -111.467 -175.137 -111.467 273.701 GPRESSURE: 44149500 313.259 -74.6232 -184.155 -233.596 352.573 -95.235 -181.666 -107.134 196.512 PRESSAVG: 44149500 33.567 17.8353 29.1836 17.8353 -17.5067 -15.0841 29.1836 -15.0841 1.75047 GPRESSAVG: 44149500 34.959 19.0023 30.6263 15.6468 -18.6621 -12.4509 31.0085 -17.6998 0.458393 TIMING: 44149500 CPU: 50667.9, 0.00929974/step Wall: 50667.9, 0.00929974/step, 15.1134 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44149500 1950.0338 10446.4977 6818.8486 85.7760 -81602.4421 762.0417 0.0000 0.0000 24299.3045 -37239.9400 308.7987 -61539.2445 -37073.4347 308.8062 284.9814 287.4480 350626.7486 5.9369 5.5851 LDB: ============= START OF LOAD BALANCING ============== 50672.2 LDB: ============== END OF LOAD BALANCING =============== 50672.2 LDB: =============== DONE WITH MIGRATION ================ 50672.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50672.6 LDB: Largest compute 3084 load 0.047880 is 14.5% of average load 0.329371 LDB: Average compute 0.011240 is 3.4% of average load 0.329371 LDB: TIME 50672.6 LOAD: AVG 0.329371 MAX 0.350117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50672.6 LOAD: AVG 0.329371 MAX 0.350117 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50672.6 LOAD: AVG 0.329371 MAX 0.347273 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50672.6 LDB: =============== DONE WITH MIGRATION ================ 50672.6 Info: useSync: 1 useProxySync: 0 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 -613.587 91.0498 37.8039 91.0498 25.1411 -653.379 37.8039 -653.379 178.883 GPRESSURE: 44150000 -618.245 187.042 73.9803 51.9995 70.2816 -629.619 125.096 -420.578 227.747 PRESSAVG: 44150000 -7.12026 -16.3125 44.4775 -16.3125 10.1759 3.46451 44.4775 3.46451 -5.84152 GPRESSAVG: 44150000 -6.00792 -19.2598 43.6195 -13.4073 8.62821 2.90615 45.9394 4.45181 -5.47064 TIMING: 44150000 CPU: 50672.6, 0.00932565/step Wall: 50672.6, 0.00932565/step, 15.1542 hours remaining, 3907.785156 MB of memory 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 1870.4290 10502.5564 6858.9831 99.8249 -81259.8912 555.1084 0.0000 0.0000 24394.5598 -36978.4295 310.0092 -61372.9893 -36799.0719 310.7375 -136.5208 -106.7388 351238.9199 -0.9286 -0.9501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44150000 PRESSURE: 44150500 467.347 182.406 314.266 182.406 254.783 89.283 314.266 89.283 -582.73 GPRESSURE: 44150500 492.586 156.218 307.643 188.8 266.037 -13.2815 364.92 142.638 -574.67 PRESSAVG: 44150500 -13.6145 3.31122 47.4193 3.31122 50.4229 -1.40869 47.4193 -1.40869 -5.05343 GPRESSAVG: 44150500 -11.9538 2.34628 47.4571 4.52792 49.212 -2.61354 45.2177 -1.74694 -4.84021 TIMING: 44150500 CPU: 50677.2, 0.00929785/step Wall: 50677.2, 0.00929785/step, 15.1077 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44150500 1923.5537 10508.0674 6874.3041 97.3011 -81548.9697 770.0976 0.0000 0.0000 24560.9425 -36814.7032 312.1237 -61375.6458 -36643.9556 310.8521 46.4669 61.3177 350534.1539 10.5850 10.8060 PRESSURE: 44151000 -157.148 6.44371 68.3934 6.44371 -10.9312 44.9703 68.3934 44.9703 -260.198 GPRESSURE: 44151000 -114.484 -105.499 57.7555 171.032 -32.7055 -6.03421 150.824 54.272 -247.823 PRESSAVG: 44151000 19.9936 9.20454 13.438 9.20454 28.8879 35.17 13.438 35.17 -38.2333 GPRESSAVG: 44151000 19.2645 8.91049 12.4157 11.277 28.6999 35.5138 17.0162 35.6551 -38.8386 TIMING: 44151000 CPU: 50681.9, 0.00927171/step Wall: 50681.9, 0.00927171/step, 15.064 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44151000 1970.5143 10548.6059 6834.6451 86.4032 -81672.7979 751.0886 0.0000 0.0000 24227.2945 -37254.2463 307.8836 -61481.5408 -37076.7791 310.7961 -142.7591 -131.6707 350442.6624 3.5494 3.0419 LDB: ============= START OF LOAD BALANCING ============== 50687.1 LDB: ============== END OF LOAD BALANCING =============== 50687.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50687.1 LDB: ============= START OF LOAD BALANCING ============== 50687.5 LDB: Largest compute 3084 load 0.042870 is 13.0% of average load 0.328553 LDB: Average compute 0.011210 is 3.4% of average load 0.328553 LDB: TIME 50687.5 LOAD: AVG 0.328553 MAX 0.352602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50687.5 LOAD: AVG 0.328553 MAX 0.352602 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50687.5 LOAD: AVG 0.328553 MAX 0.346415 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50687.5 LDB: =============== DONE WITH MIGRATION ================ 50687.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44151500 219.128 -47.5167 -276.773 -47.5167 -397.797 282.503 -276.773 282.503 -76.041 GPRESSURE: 44151500 71.3203 -2.88454 -255.125 2.58186 -295.992 470.604 -347.671 10.0072 39.3302 PRESSAVG: 44151500 39.6215 22.2336 32.4573 22.2336 -29.8896 -31.9506 32.4573 -31.9506 -38.3284 GPRESSAVG: 44151500 40.126 20.1558 32.9503 20.9471 -30.2538 -28.5746 31.5085 -34.2841 -38.8135 TIMING: 44151500 CPU: 50686.5, 0.00923063/step Wall: 50686.5, 0.00923063/step, 14.9959 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44151500 1889.9652 10467.4452 6901.1643 83.9060 -81565.5810 635.5306 0.0000 0.0000 24452.2202 -37135.3495 310.7420 -61587.5697 -36951.1403 310.1152 -84.9032 -61.7805 350253.0005 -9.5322 -9.6471 PRESSURE: 44152000 728.682 -33.6988 -13.7752 -33.6988 160.19 110.755 -13.7752 110.755 -420.382 GPRESSURE: 44152000 689.509 -20.976 -128.774 -228.938 185.377 83.2166 132.513 210.136 -334.536 PRESSAVG: 44152000 14.5604 50.1853 21.3907 50.1853 20.6953 31.8122 21.3907 31.8122 -23.3284 GPRESSAVG: 44152000 12.7087 51.518 21.4573 49.8718 20.7306 33.0266 21.4623 31.927 -22.3517 TIMING: 44152000 CPU: 50691.1, 0.00928464/step Wall: 50691.1, 0.00928464/step, 15.0824 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44152000 1882.5570 10417.6727 6860.5029 94.3656 -81572.0814 657.3297 0.0000 0.0000 24480.2652 -37179.3881 311.0984 -61659.6534 -37001.9726 309.6671 156.1636 180.1168 349609.3028 3.9758 3.6959 PRESSURE: 44152500 -502.654 -152.895 -303.6 -152.895 -205.492 211.566 -303.6 211.566 266.47 GPRESSURE: 44152500 -518.536 -159.417 -324.589 -74.4076 -104.64 162.487 -77.3446 93.7407 281.088 PRESSAVG: 44152500 -13.1568 30.3906 16.6037 30.3906 -5.63931 -29.7781 16.6037 -29.7781 -10.7128 GPRESSAVG: 44152500 -10.5996 31.9389 16.5992 30.214 -5.58473 -30.3121 14.4404 -29.8806 -10.1174 TIMING: 44152500 CPU: 50695.8, 0.00936595/step Wall: 50695.8, 0.00936595/step, 15.2132 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44152500 1936.2017 10431.0247 6854.5371 89.3104 -81451.6815 597.2552 0.0000 0.0000 24546.3715 -36996.9810 311.9385 -61543.3525 -36816.5739 310.0901 -147.2255 -114.0295 350418.6824 -9.8363 -8.7673 LDB: ============= START OF LOAD BALANCING ============== 50702 LDB: ============== END OF LOAD BALANCING =============== 50702 LDB: =============== DONE WITH MIGRATION ================ 50702 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50702.4 LDB: Largest compute 3084 load 0.042920 is 13.0% of average load 0.329225 LDB: Average compute 0.011209 is 3.4% of average load 0.329225 LDB: TIME 50702.4 LOAD: AVG 0.329225 MAX 0.359849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50702.4 LOAD: AVG 0.329225 MAX 0.359849 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50702.4 LOAD: AVG 0.329225 MAX 0.346896 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50702.4 LDB: =============== DONE WITH MIGRATION ================ 50702.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44153000 -316.632 100.746 25.3772 100.746 -106.996 227.187 25.3772 227.187 -306.969 GPRESSURE: 44153000 -314.214 -27.0977 64.5998 77.0587 -198.232 132.127 -19.9672 392.883 -182.262 PRESSAVG: 44153000 -24.7681 15.908 -2.29463 15.908 -8.66616 12.9188 -2.29463 12.9188 13.6336 GPRESSAVG: 44153000 -26.6334 15.9822 -1.17934 16.4399 -8.80458 11.5658 -2.10836 12.2942 13.4322 TIMING: 44153000 CPU: 50700.5, 0.0093494/step Wall: 50700.5, 0.0093494/step, 15.185 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44153000 1858.4942 10432.4409 6943.1322 91.4676 -81333.3522 516.6753 0.0000 0.0000 24627.3167 -36863.8254 312.9671 -61491.1421 -36676.7036 310.7424 -243.5324 -231.5694 350607.6228 -6.6002 -7.3352 PRESSURE: 44153500 -108.948 -3.68261 97.2744 -3.68261 -7.39437 -73.9837 97.2744 -73.9837 13.2274 GPRESSURE: 44153500 -152.823 -99.2827 148.687 -213.191 110.27 -114.547 -70.0127 20.9376 -22.4014 PRESSAVG: 44153500 -54.8039 -55.7366 19.3463 -55.7366 79.1969 8.25358 19.3463 8.25358 -19.6133 GPRESSAVG: 44153500 -56.0643 -55.216 18.9965 -57.0761 81.6672 8.63765 19.7142 8.89141 -20.8935 TIMING: 44153500 CPU: 50705.1, 0.009249/step Wall: 50705.1, 0.009249/step, 15.0206 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44153500 1922.2893 10424.2437 6899.9352 92.6210 -81553.2574 669.9708 0.0000 0.0000 24306.4866 -37237.7108 308.8900 -61544.1974 -37058.8251 310.1112 -34.3717 -21.6515 349625.3277 1.5932 1.5698 PRESSURE: 44154000 -147.922 -83.2149 -100.361 -83.2149 240.862 -91.1382 -100.361 -91.1382 180.69 GPRESSURE: 44154000 -154.087 36.984 -202.199 -8.69606 294.518 -48.7637 -130.808 -131.032 140.517 PRESSAVG: 44154000 -28.7191 -8.03096 58.9102 -8.03096 45.7423 -30.7226 58.9102 -30.7226 11.2667 GPRESSAVG: 44154000 -26.7722 -5.02134 60.8446 -7.53127 44.8787 -28.5064 56.162 -33.0897 12.4368 TIMING: 44154000 CPU: 50709.7, 0.00923452/step Wall: 50709.7, 0.00923452/step, 14.9958 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44154000 1883.2646 10411.4535 6911.3953 92.9877 -81691.9449 863.5274 0.0000 0.0000 24659.7737 -36869.5426 313.3796 -61529.3164 -36683.2727 311.3718 91.2099 93.6492 349602.0050 9.4300 10.1811 PRESSURE: 44154500 14.3659 -11.8311 83.4972 -11.8311 -20.5275 -318.251 83.4972 -318.251 425.524 GPRESSURE: 44154500 94.0626 13.2473 112.104 14.8483 44.2924 -297.883 144.838 -236.98 320.396 PRESSAVG: 44154500 15.1833 37.0835 -24.2946 37.0835 -20.9699 -12.3433 -24.2946 -12.3433 -8.35875 GPRESSAVG: 44154500 16.8166 35.1613 -24.438 38.6712 -23.8855 -12.3055 -22.9163 -12.134 -8.03436 TIMING: 44154500 CPU: 50714.4, 0.00928246/step Wall: 50714.4, 0.00928246/step, 15.0724 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44154500 1838.7539 10425.2457 6835.4198 89.5141 -81317.8339 648.4818 0.0000 0.0000 24290.8211 -37189.5976 308.6909 -61480.4186 -37018.5474 310.6096 139.7873 152.9169 349880.5241 -4.7151 -5.0344 LDB: ============= START OF LOAD BALANCING ============== 50716.8 LDB: ============== END OF LOAD BALANCING =============== 50716.8 LDB: =============== DONE WITH MIGRATION ================ 50716.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50717.2 LDB: Largest compute 3084 load 0.044151 is 13.4% of average load 0.328968 LDB: Average compute 0.011225 is 3.4% of average load 0.328968 LDB: TIME 50717.2 LOAD: AVG 0.328968 MAX 0.352721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50717.2 LOAD: AVG 0.328968 MAX 0.352721 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50717.2 LOAD: AVG 0.328968 MAX 0.346857 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50717.2 LDB: =============== DONE WITH MIGRATION ================ 50717.2 Info: useSync: 1 useProxySync: 0 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 -140.537 240.125 22.8912 240.125 -1.27469 136.867 22.8912 136.867 -732.454 GPRESSURE: 44155000 -17.7118 275.526 116.905 320.128 6.99088 167.687 -117.716 37.5938 -839.052 PRESSAVG: 44155000 7.7109 19.2207 10.0885 19.2207 63.9492 4.24557 10.0885 4.24557 0.446237 GPRESSAVG: 44155000 7.08801 20.9952 8.48691 17.9709 65.8971 3.20007 8.0101 5.41137 -1.3527 TIMING: 44155000 CPU: 50719.1, 0.00937243/step Wall: 50719.1, 0.00937243/step, 15.2172 hours remaining, 3907.785156 MB of memory 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 1971.1967 10493.2853 6842.2814 72.5575 -81290.0790 584.5744 0.0000 0.0000 24442.4378 -36883.7459 310.6177 -61326.1837 -36714.0421 310.3391 -291.4221 -283.2576 351077.5026 24.0354 23.8775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44155000 PRESSURE: 44155500 -38.9768 159.015 -68.2833 159.015 -591.287 115.068 -68.2833 115.068 -669.52 GPRESSURE: 44155500 -10.1716 46.1475 -71.0127 32.308 -501.899 59.4278 45.109 148.083 -687.398 PRESSAVG: 44155500 22.2827 51.8162 58.5951 51.8162 12.7865 -45.3806 58.5951 -45.3806 3.15805 GPRESSAVG: 44155500 22.4497 54.7313 57.9885 49.7464 13.3551 -46.1407 61.0575 -43.6058 2.10555 TIMING: 44155500 CPU: 50723.7, 0.00929438/step Wall: 50723.7, 0.00929438/step, 15.0892 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44155500 1882.0677 10454.2938 6892.1820 91.6136 -81309.4388 639.1720 0.0000 0.0000 24381.3921 -36968.7175 309.8419 -61350.1096 -36791.1767 310.5212 -433.2613 -399.8231 350375.5589 12.7424 12.6368 PRESSURE: 44156000 -11.2144 -13.4432 324.5 -13.4432 275.064 -87.9861 324.5 -87.9861 -427.805 GPRESSURE: 44156000 14.646 -19.247 312.606 25.9748 246.182 -169.452 61.4621 88.6591 -304.521 PRESSAVG: 44156000 47.9394 -11.2347 29.0857 -11.2347 -53.2034 54.7112 29.0857 54.7112 -25.8908 GPRESSAVG: 44156000 45.2233 -10.4666 28.6094 -8.54871 -51.8598 58.1378 28.6914 53.5948 -25.1063 TIMING: 44156000 CPU: 50728.4, 0.00933393/step Wall: 50728.4, 0.00933393/step, 15.1521 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44156000 1898.5950 10412.0448 6896.1190 77.6071 -81439.8774 653.5829 0.0000 0.0000 24309.2581 -37192.6705 308.9252 -61501.9286 -37029.7302 309.3663 -54.6519 -14.5643 350587.3165 -10.3849 -10.5810 LDB: ============= START OF LOAD BALANCING ============== 50731.8 LDB: ============== END OF LOAD BALANCING =============== 50731.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50731.8 LDB: ============= START OF LOAD BALANCING ============== 50732.1 LDB: Largest compute 1084 load 0.044733 is 13.6% of average load 0.329022 LDB: Average compute 0.011241 is 3.4% of average load 0.329022 LDB: TIME 50732.1 LOAD: AVG 0.329022 MAX 0.349531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50732.1 LOAD: AVG 0.329022 MAX 0.349531 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50732.1 LOAD: AVG 0.329022 MAX 0.346263 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50732.1 LDB: =============== DONE WITH MIGRATION ================ 50732.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44156500 -454.486 -29.3587 -183.974 -29.3587 -287.506 72.9333 -183.974 72.9333 -144.658 GPRESSURE: 44156500 -297.097 -81.577 -220.745 -14.9462 -302.189 118.503 -165.016 104.886 -189.87 PRESSAVG: 44156500 66.9046 42.777 30.6016 42.777 -32.5554 38.0156 30.6016 38.0156 13.3468 GPRESSAVG: 44156500 67.3587 41.7847 30.772 40.3199 -33.225 36.506 31.3674 38.2744 12.3327 TIMING: 44156500 CPU: 50733, 0.00933067/step Wall: 50733, 0.00933067/step, 15.1455 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44156500 1955.8473 10471.7857 6861.5168 93.7565 -81175.5527 388.6275 0.0000 0.0000 24526.2355 -36877.7833 311.6826 -61404.0188 -36709.0087 310.5322 -295.5499 -263.0520 350536.3158 15.8986 15.4888 PRESSURE: 44157000 -285.546 -38.2119 41.7951 -38.2119 -202.493 -57.5581 41.7951 -57.5581 148.216 GPRESSURE: 44157000 -273.863 -29.5801 83.5378 -80.5274 -73.6607 -319.715 -81.2834 86.173 68.3821 PRESSAVG: 44157000 41.6282 62.863 -22.3327 62.863 -38.8821 15.0244 -22.3327 15.0244 23.1353 GPRESSAVG: 44157000 43.9434 65.0425 -24.6484 62.6113 -38.5275 14.7763 -23.5358 16.7471 22.0685 TIMING: 44157000 CPU: 50737.7, 0.00932891/step Wall: 50737.7, 0.00932891/step, 15.1413 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44157000 1883.1343 10442.1316 6896.0701 99.9120 -81534.1519 627.1126 0.0000 0.0000 24571.2026 -37014.5888 312.2540 -61585.7914 -36824.1670 311.1294 -113.2744 -93.0472 350003.2875 8.6271 9.1615 PRESSURE: 44157500 263.147 271.682 53.1525 271.682 134.628 200.42 53.1525 200.42 -48.7337 GPRESSURE: 44157500 103.972 287.862 -2.25017 209.519 338.221 67.2762 81.1014 153.543 -87.2301 PRESSAVG: 44157500 44.6209 58.9155 70.3952 58.9155 -32.5159 15.9121 70.3952 15.9121 36.4234 GPRESSAVG: 44157500 43.9529 58.6732 70.7063 58.6411 -31.321 16.3172 71.686 15.946 34.5999 TIMING: 44157500 CPU: 50742.3, 0.00927142/step Wall: 50742.3, 0.00927142/step, 15.0467 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44157500 1895.7785 10368.2293 6861.5134 81.7433 -81380.7840 686.2330 0.0000 0.0000 24326.1584 -37161.1281 309.1400 -61487.2866 -36986.3472 309.9082 116.3470 118.3209 350681.4368 16.1761 15.7439 LDB: ============= START OF LOAD BALANCING ============== 50746.6 LDB: ============== END OF LOAD BALANCING =============== 50746.6 LDB: =============== DONE WITH MIGRATION ================ 50746.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50747 LDB: Largest compute 3083 load 0.042434 is 12.8% of average load 0.330296 LDB: Average compute 0.011240 is 3.4% of average load 0.330296 LDB: TIME 50747 LOAD: AVG 0.330296 MAX 0.359076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50747 LOAD: AVG 0.330296 MAX 0.359076 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50747 LOAD: AVG 0.330296 MAX 0.348229 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50747 LDB: =============== DONE WITH MIGRATION ================ 50747 Info: useSync: 1 useProxySync: 0 PRESSURE: 44158000 -168.797 183.011 -158.196 183.011 -107.043 78.0302 -158.196 78.0302 -616.556 GPRESSURE: 44158000 -166.201 64.6751 -275.712 -27.0057 -144.798 -21.017 -136.207 39.7515 -520.386 PRESSAVG: 44158000 45.8246 63.7867 -32.1314 63.7867 -58.7262 -22.2454 -32.1314 -22.2454 10.4881 GPRESSAVG: 44158000 45.197 63.2804 -31.8765 63.5866 -57.427 -22.3592 -31.6474 -23.2468 8.89029 TIMING: 44158000 CPU: 50747, 0.00928127/step Wall: 50747, 0.00928128/step, 15.0614 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44158000 1883.2613 10297.7993 6891.8606 92.2105 -81268.8340 512.5968 0.0000 0.0000 24664.9292 -36926.1763 313.4451 -61591.1055 -36746.6760 310.3522 -297.4656 -277.1285 350352.0804 -0.8045 -1.1132 PRESSURE: 44158500 -169.206 173.008 162.152 173.008 -170.177 407.311 162.152 407.311 -52.3992 GPRESSURE: 44158500 -129.638 239.861 238.032 85.0861 -91.8646 521.606 50.2094 324.79 -116.941 PRESSAVG: 44158500 26.2327 13.4335 4.0953 13.4335 -30.1747 -46.0638 4.0953 -46.0638 -38.7541 GPRESSAVG: 44158500 25.7905 13.6879 3.32324 13.8972 -32.2135 -45.8524 2.91457 -44.3793 -38.2741 TIMING: 44158500 CPU: 50751.6, 0.00924446/step Wall: 50751.6, 0.00924446/step, 15.0004 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44158500 1938.4898 10486.1669 6876.1418 85.1461 -81281.0649 421.2707 0.0000 0.0000 24336.5589 -37137.2907 309.2722 -61473.8496 -36955.5209 311.1149 -130.5940 -112.8147 350301.1711 -14.2320 -14.8990 PRESSURE: 44159000 559.344 102.717 92.1803 102.717 153.425 -31.3422 92.1803 -31.3422 161.245 GPRESSURE: 44159000 600.223 37.6697 23.2402 -10.4692 129.911 117.745 340.917 -264.599 152.849 PRESSAVG: 44159000 -12.9265 32.5037 5.67781 32.5037 -13.842 41.9679 5.67782 41.9679 45.7485 GPRESSAVG: 44159000 -12.2078 32.3207 4.28168 30.4676 -15.2743 41.483 5.93773 41.1905 45.0294 TIMING: 44159000 CPU: 50756.2, 0.00929673/step Wall: 50756.2, 0.00929672/step, 15.0839 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44159000 1878.1902 10416.9944 6886.3788 86.0453 -81616.4955 834.0232 0.0000 0.0000 24398.3528 -37116.5107 310.0574 -61514.8635 -36937.2890 309.9326 291.3380 294.3277 349816.1352 6.3266 5.8491 LDB: ============= START OF LOAD BALANCING ============== 50761.5 LDB: ============== END OF LOAD BALANCING =============== 50761.5 LDB: =============== DONE WITH MIGRATION ================ 50761.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50761.9 LDB: Largest compute 3083 load 0.042461 is 12.9% of average load 0.329809 LDB: Average compute 0.011248 is 3.4% of average load 0.329809 LDB: TIME 50761.9 LOAD: AVG 0.329809 MAX 0.358742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50761.9 LOAD: AVG 0.329809 MAX 0.358742 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50761.9 LOAD: AVG 0.329809 MAX 0.347647 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50761.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50761.9 PRESSURE: 44159500 -435.973 146.946 -15.9365 146.946 -221.083 -101.817 -15.9365 -101.817 23.1618 GPRESSURE: 44159500 -494.104 235.755 83.121 173.18 -180.227 -123.982 -165.058 -227.733 83.0601 PRESSAVG: 44159500 49.7099 52.2278 -17.6921 52.2278 26.2458 2.73828 -17.6921 2.73828 -18.4221 GPRESSAVG: 44159500 51.2009 52.0803 -19.6068 54.1061 26.1646 2.95665 -17.8262 3.42892 -17.4705 TIMING: 44159500 CPU: 50760.9, 0.00931754/step Wall: 50760.9, 0.00931754/step, 15.1164 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44159500 1903.4697 10517.6366 6930.7617 90.9421 -81233.3534 509.0483 0.0000 0.0000 24471.5843 -36809.9108 310.9881 -61281.4951 -36632.0242 310.8743 -211.2981 -197.0903 350121.7317 19.1779 19.9650 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 -218.987 468.612 -40.7997 468.612 115.723 -258.75 -40.7997 -258.75 461.656 GPRESSURE: 44160000 -211.153 486.729 -168.154 450.214 232.747 -215.967 -78.8335 -1.75609 386.227 PRESSAVG: 44160000 -53.5674 3.29596 11.1342 3.29596 62.8179 -22.7549 11.1342 -22.7549 30.2388 GPRESSAVG: 44160000 -52.7023 5.3276 13.8522 1.62559 64.4139 -23.6052 10.9587 -21.9292 29.5589 TIMING: 44160000 CPU: 50765.5, 0.00929262/step Wall: 50765.5, 0.00929263/step, 15.0747 hours remaining, 3907.785156 MB of memory 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 1934.4220 10454.8828 6881.6781 95.3917 -81400.7353 651.4286 0.0000 0.0000 24377.6669 -37005.2652 309.7946 -61382.9321 -36824.7336 311.3617 119.4640 135.9403 350185.1271 13.1631 13.7568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44160000 PRESSURE: 44160500 -74.0299 -198.538 416.186 -198.538 39.8938 -12.3256 416.186 -12.3256 50.9902 GPRESSURE: 44160500 -205.359 -180.055 358.154 -124.167 152.787 35.1073 315.835 231.179 92.5797 PRESSAVG: 44160500 5.46939 -9.7528 27.8406 -9.7528 53.8358 -22.9792 27.8406 -22.9792 -9.57354 GPRESSAVG: 44160500 5.02317 -10.8417 26.9631 -8.73144 54.6041 -23.5383 28.4253 -21.5569 -9.51819 TIMING: 44160500 CPU: 50770.2, 0.00926282/step Wall: 50770.2, 0.00926282/step, 15.0251 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44160500 1973.2520 10454.2835 6874.4490 86.3160 -81497.7995 631.7117 0.0000 0.0000 24547.8804 -36929.9068 311.9577 -61477.7873 -36756.4793 310.8317 5.6180 13.3358 350087.9855 16.5772 16.7030 LDB: ============= START OF LOAD BALANCING ============== 50776.4 LDB: ============== END OF LOAD BALANCING =============== 50776.4 LDB: =============== DONE WITH MIGRATION ================ 50776.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50776.8 LDB: Largest compute 3020 load 0.043028 is 13.1% of average load 0.329480 LDB: Average compute 0.011255 is 3.4% of average load 0.329480 LDB: TIME 50776.8 LOAD: AVG 0.32948 MAX 0.356513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50776.8 LOAD: AVG 0.32948 MAX 0.356513 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50776.8 LOAD: AVG 0.32948 MAX 0.347229 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50776.8 LDB: =============== DONE WITH MIGRATION ================ 50776.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44161000 496.687 242.875 183.614 242.875 -41.7897 481.518 183.614 481.518 187.488 GPRESSURE: 44161000 431.237 326.282 183.846 233.417 15.0917 444.392 239.459 320.325 272.926 PRESSAVG: 44161000 -2.59285 50.4042 50.8553 50.4042 51.6638 -1.38524 50.8553 -1.38524 -0.376779 GPRESSAVG: 44161000 -0.235586 50.4256 49.7026 48.9574 52.6226 -1.06934 50.6165 -2.07381 -1.95146 TIMING: 44161000 CPU: 50774.9, 0.00936782/step Wall: 50774.9, 0.00936782/step, 15.1941 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44161000 1881.6035 10471.6481 6828.9572 89.5701 -81313.1888 518.1245 0.0000 0.0000 24478.1165 -37045.1689 311.0711 -61523.2854 -36871.0081 311.1035 214.1284 239.7517 349236.5743 16.2314 16.8119 PRESSURE: 44161500 387.813 68.9322 127.456 68.9322 178.771 11.9794 127.456 11.9794 -69.8529 GPRESSURE: 44161500 364.533 114.001 97.7808 131.815 216.919 -5.92268 -28.9662 158.69 -63.4039 PRESSAVG: 44161500 4.87171 43.1004 -16.9179 43.1004 19.4868 35.0858 -16.9179 35.0858 -13.8431 GPRESSAVG: 44161500 5.60611 46.0928 -18.1843 41.8671 19.9905 34.7672 -16.7615 36.3408 -13.8442 TIMING: 44161500 CPU: 50779.5, 0.0092902/step Wall: 50779.5, 0.0092902/step, 15.0669 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44161500 1861.3182 10443.7110 6886.0294 92.9009 -81538.8074 529.2940 0.0000 0.0000 24568.2311 -37157.3230 312.2163 -61725.5540 -36973.8897 310.4183 165.5768 172.6828 348686.6904 3.5051 3.9175 PRESSURE: 44162000 548.881 335.645 433.15 335.645 212.217 -32.9775 433.15 -32.9775 51.2604 GPRESSURE: 44162000 618.538 203.39 367.34 307.743 159.431 87.4069 262.837 -1.90645 126.004 PRESSAVG: 44162000 61.7338 -43.0033 43.4889 -43.0033 -56.7593 -1.40294 43.4889 -1.40294 -0.502266 GPRESSAVG: 44162000 62.0649 -42.1565 44.9169 -45.8891 -57.8583 -0.190233 42.3468 -4.68716 -1.19781 TIMING: 44162000 CPU: 50784.2, 0.00934346/step Wall: 50784.2, 0.00934346/step, 15.152 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44162000 1855.3425 10604.6825 6787.0706 84.6939 -81288.9498 447.8013 0.0000 0.0000 24507.1754 -37002.1836 311.4404 -61509.3590 -36823.8231 311.0910 270.7862 301.3244 350350.9791 1.4907 1.0029 PRESSURE: 44162500 -99.0936 236.32 -286.423 236.32 74.7874 -124.147 -286.423 -124.147 8.18108 GPRESSURE: 44162500 -113.249 262.969 -192.437 176.347 122.277 1.06183 -204.092 -190.756 112.059 PRESSAVG: 44162500 38.0617 -29.3496 17.8217 -29.3496 -16.8434 57.6338 17.8217 57.6338 27.0997 GPRESSAVG: 44162500 37.4235 -30.5733 17.3993 -29.1609 -17.4574 57.381 20.3367 58.7677 27.5701 TIMING: 44162500 CPU: 50788.8, 0.0093304/step Wall: 50788.8, 0.0093304/step, 15.1295 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44162500 1899.4269 10378.5543 6886.4989 99.6280 -81649.2308 773.6111 0.0000 0.0000 24376.6536 -37234.8579 309.7817 -61611.5115 -37050.5573 309.9052 -5.3750 40.3624 350631.0281 16.1060 15.8454 LDB: ============= START OF LOAD BALANCING ============== 50791.3 LDB: ============== END OF LOAD BALANCING =============== 50791.3 LDB: =============== DONE WITH MIGRATION ================ 50791.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50791.7 LDB: Largest compute 3084 load 0.045668 is 13.9% of average load 0.328330 LDB: Average compute 0.011228 is 3.4% of average load 0.328330 LDB: TIME 50791.7 LOAD: AVG 0.32833 MAX 0.359082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50791.7 LOAD: AVG 0.32833 MAX 0.359082 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50791.7 LOAD: AVG 0.32833 MAX 0.346009 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50791.7 LDB: =============== DONE WITH MIGRATION ================ 50791.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44163000 -387.459 -132.099 -85.6936 -132.099 -30.6973 168.964 -85.6936 168.964 26.2531 GPRESSURE: 44163000 -367.153 -128.698 -256.588 -161.875 89.0762 -43.9246 1.34385 207.188 -108.443 PRESSAVG: 44163000 -27.373 3.51872 -11.5324 3.51872 0.238583 11.7707 -11.5324 11.7707 16.6931 GPRESSAVG: 44163000 -25.7583 3.48221 -12.2017 1.60924 0.77405 12.5983 -10.6333 12.1527 15.5951 TIMING: 44163000 CPU: 50793.5, 0.00927116/step Wall: 50793.5, 0.00927116/step, 15.0322 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44163000 1912.3104 10417.6631 6875.6554 72.6622 -81482.1115 554.6727 0.0000 0.0000 24582.8435 -37066.3043 312.4020 -61649.1478 -36886.0740 309.9834 -130.6344 -128.8401 350279.5942 -3.4804 -3.1297 PRESSURE: 44163500 43.1442 147.819 58.0433 147.819 -401.676 -291.045 58.0433 -291.045 -773.932 GPRESSURE: 44163500 -18.1949 48.2638 43.4875 195.679 -362.573 -200.579 74.5017 -334.474 -703.581 PRESSAVG: 44163500 -54.5596 31.9799 -33.3081 31.9799 36.2902 34.8908 -33.3081 34.8908 -10.6467 GPRESSAVG: 44163500 -54.8958 33.5111 -35.2207 32.5038 37.3613 34.3086 -33.3162 36.38 -11.6734 TIMING: 44163500 CPU: 50798.1, 0.00923898/step Wall: 50798.1, 0.00923898/step, 14.9787 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44163500 1919.4151 10366.5390 6827.6138 93.4389 -81189.5585 509.3827 0.0000 0.0000 24288.6410 -37184.5280 308.6632 -61473.1689 -37003.0493 310.8176 -377.4879 -361.4496 351049.2293 -9.6387 -9.7359 PRESSURE: 44164000 -49.0631 -105.622 -351.87 -105.622 300.092 -80.311 -351.87 -80.311 177.758 GPRESSURE: 44164000 -52.4625 -62.5308 -284.135 -87.2147 374.424 -132.851 -367.999 -32.8756 99.8671 PRESSAVG: 44164000 15.9906 -13.0252 -37.7779 -13.0252 7.40985 63.0749 -37.7779 63.0749 -4.3321 GPRESSAVG: 44164000 15.6972 -12.3728 -35.9118 -14.1115 7.89191 62.0373 -39.8819 61.8135 -5.37196 TIMING: 44164000 CPU: 50802.7, 0.0092711/step Wall: 50802.7, 0.0092711/step, 15.0295 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44164000 1953.6249 10480.1742 6823.7828 90.2766 -81444.1163 640.6736 0.0000 0.0000 24526.6845 -36928.8998 311.6883 -61455.5843 -36767.8615 310.2640 142.9289 140.6097 349224.7947 6.3561 6.0724 LDB: ============= START OF LOAD BALANCING ============== 50806.1 LDB: ============== END OF LOAD BALANCING =============== 50806.1 LDB: =============== DONE WITH MIGRATION ================ 50806.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50806.5 LDB: Largest compute 3084 load 0.043098 is 13.1% of average load 0.329445 LDB: Average compute 0.011267 is 3.4% of average load 0.329445 LDB: TIME 50806.5 LOAD: AVG 0.329445 MAX 0.364176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50806.5 LOAD: AVG 0.329445 MAX 0.364176 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50806.5 LOAD: AVG 0.329445 MAX 0.347177 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50806.5 LDB: =============== DONE WITH MIGRATION ================ 50806.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44164500 510.185 -134.962 -384.391 -134.962 -170.646 -187.288 -384.391 -187.288 5.49616 GPRESSURE: 44164500 509.393 33.2157 -351.258 -168.766 -247.227 -418.514 -418.466 -154.277 65.3343 PRESSAVG: 44164500 29.1977 -79.4372 -30.2441 -79.4372 -30.162 -6.73961 -30.2441 -6.73961 -4.09966 GPRESSAVG: 44164500 29.6152 -78.4748 -31.0208 -78.0161 -30.5725 -6.72947 -28.6965 -6.10231 -3.18838 TIMING: 44164500 CPU: 50807.4, 0.00933602/step Wall: 50807.4, 0.00933602/step, 15.1334 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44164500 1963.8617 10407.3814 6900.2806 83.4554 -81599.3561 686.4289 0.0000 0.0000 24314.4279 -37243.5202 308.9909 -61557.9480 -37066.7352 311.1201 115.0114 109.1666 349225.8579 -1.6880 -1.3819 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 80.1955 252.107 73.6068 252.107 333.41 224.539 73.6068 224.539 653.555 GPRESSURE: 44165000 165.562 253.779 165.971 224.835 223.988 491.473 -44.4933 114.401 750.205 PRESSAVG: 44165000 -7.99449 -41.3216 58.4821 -41.3216 14.7094 68.7455 58.4821 68.7455 10.9538 GPRESSAVG: 44165000 -8.14198 -41.6544 59.4018 -42.436 16.0353 71.0761 59.5396 68.5828 10.5298 TIMING: 44165000 CPU: 50812, 0.00927667/step Wall: 50812, 0.00927667/step, 15.0359 hours remaining, 3907.785156 MB of memory 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 1949.6584 10315.5134 6892.9681 97.7226 -81452.2302 707.8123 0.0000 0.0000 24412.0258 -37076.5297 310.2312 -61488.5555 -36906.7072 310.0358 355.7202 379.9181 348386.0172 5.8896 6.1410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44165000 PRESSURE: 44165500 -198.154 -143.849 63.6289 -143.849 -382.901 502.721 63.6289 502.721 700.274 GPRESSURE: 44165500 -119.827 -24.405 -90.404 -264.701 -370.396 568.735 75.1125 245.404 730.596 PRESSAVG: 44165500 -50.5602 -18.2818 36.3053 -18.2818 -4.18904 25.76 36.3053 25.76 11.9884 GPRESSAVG: 44165500 -50.0072 -19.7677 36.5712 -17.6363 -6.7649 25.1127 36.3813 24.7965 12.3324 TIMING: 44165500 CPU: 50816.7, 0.009313/step Wall: 50816.7, 0.009313/step, 15.0935 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44165500 1868.5410 10591.5545 6856.6886 82.0950 -81190.9064 497.1584 0.0000 0.0000 24595.0359 -36699.8332 312.5569 -61294.8691 -36520.8264 311.4443 39.7395 80.1241 351039.8169 -14.2536 -14.8132 LDB: ============= START OF LOAD BALANCING ============== 50821 LDB: ============== END OF LOAD BALANCING =============== 50821 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50821 LDB: ============= START OF LOAD BALANCING ============== 50821.4 LDB: Largest compute 732 load 0.043694 is 13.3% of average load 0.328759 LDB: Average compute 0.011208 is 3.4% of average load 0.328759 LDB: TIME 50821.4 LOAD: AVG 0.328759 MAX 0.362344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50821.4 LOAD: AVG 0.328759 MAX 0.362344 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50821.4 LOAD: AVG 0.328759 MAX 0.346269 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50821.4 LDB: =============== DONE WITH MIGRATION ================ 50821.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44166000 -213.979 141.47 134.524 141.47 -245.751 -190.283 134.524 -190.283 23.9724 GPRESSURE: 44166000 -208.009 214.989 42.0791 193.816 -331.918 -176.553 -22.089 -144.868 126.586 PRESSAVG: 44166000 69.1032 -11.812 51.7355 -11.812 -38.866 -26.5729 51.7355 -26.5729 -8.34927 GPRESSAVG: 44166000 68.6012 -10.3081 51.134 -13.9781 -37.2854 -26.4363 51.5737 -24.3402 -6.21297 TIMING: 44166000 CPU: 50821.4, 0.00932578/step Wall: 50821.4, 0.00932578/step, 15.113 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44166000 1890.2249 10534.7605 6880.7738 89.2234 -81486.7285 695.7704 0.0000 0.0000 24523.1358 -36872.8397 311.6432 -61395.9755 -36686.6736 312.0894 -145.2526 -137.7803 349513.9409 7.2960 8.3676 PRESSURE: 44166500 336.241 193.385 -326.24 193.385 -156.109 -8.58356 -326.24 -8.58356 -225.947 GPRESSURE: 44166500 496.876 179.987 -176.442 -119.946 -197.335 -130.849 -120.735 -127.98 -298.666 PRESSAVG: 44166500 48.4014 -18.3525 18.4679 -18.3525 -29.7483 12.5752 18.4679 12.5752 -5.98253 GPRESSAVG: 44166500 48.6519 -19.7838 21.1588 -16.6726 -29.2215 14.1987 18.0988 12.4874 -8.31332 TIMING: 44166500 CPU: 50826, 0.00930202/step Wall: 50826, 0.00930202/step, 15.0731 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44166500 1932.9212 10516.5629 6854.4832 91.7525 -81503.4409 622.5877 0.0000 0.0000 24467.2817 -37017.8517 310.9334 -61485.1333 -36842.4835 311.5169 -15.2719 0.2916 349291.2220 4.2235 3.7057 PRESSURE: 44167000 890.753 75.051 -179.952 75.051 742.729 235.557 -179.952 235.557 -201.623 GPRESSURE: 44167000 749.717 -16.5707 -245.755 81.8528 625.083 95.5221 -168.675 76.4622 34.8834 PRESSAVG: 44167000 42.5413 10.4391 29.0495 10.4391 -49.1731 25.1552 29.0495 25.1552 -19.2795 GPRESSAVG: 44167000 42.6233 11.3516 28.2594 11.6325 -49.5622 25.2519 29.6981 25.3575 -20.0626 TIMING: 44167000 CPU: 50830.6, 0.00926036/step Wall: 50830.6, 0.00926036/step, 15.0044 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44167000 1859.5251 10510.0747 6865.6591 81.2806 -81869.4536 855.4026 0.0000 0.0000 24531.8524 -37165.6591 311.7540 -61697.5115 -36990.9502 310.1471 477.2864 469.8945 348837.0778 -8.6371 -9.0005 LDB: ============= START OF LOAD BALANCING ============== 50835.9 LDB: ============== END OF LOAD BALANCING =============== 50835.9 LDB: =============== DONE WITH MIGRATION ================ 50835.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50836.2 LDB: Largest compute 732 load 0.041871 is 12.8% of average load 0.328346 LDB: Average compute 0.011230 is 3.4% of average load 0.328346 LDB: TIME 50836.2 LOAD: AVG 0.328346 MAX 0.361259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50836.2 LOAD: AVG 0.328346 MAX 0.361259 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50836.2 LOAD: AVG 0.328346 MAX 0.346132 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50836.2 LDB: =============== DONE WITH MIGRATION ================ 50836.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44167500 170.086 -11.5323 112.337 -11.5323 -115.21 130.548 112.337 130.548 -38.2858 GPRESSURE: 44167500 251.086 35.4153 120.162 -173.262 -99.6848 107.531 130.7 179.845 -98.8649 PRESSAVG: 44167500 24.3701 -27.1687 53.8872 -27.1687 -53.8527 6.13322 53.8872 6.13322 -8.19067 GPRESSAVG: 44167500 25.8648 -27.0318 55.0766 -26.5632 -55.2458 8.64046 54.4516 6.92683 -8.87745 TIMING: 44167500 CPU: 50835.3, 0.00923255/step Wall: 50835.3, 0.00923255/step, 14.958 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44167500 1876.8287 10532.6905 6816.3577 94.9905 -81646.9136 697.6755 0.0000 0.0000 24470.2263 -37158.1444 310.9708 -61628.3707 -36977.0939 309.8679 5.5301 17.5122 350555.9495 -12.5578 -12.7528 PRESSURE: 44168000 266.886 -234.354 -96.0611 -234.354 -119.135 -75.237 -96.0611 -75.237 286.984 GPRESSURE: 44168000 289.719 -244.676 -309.423 -206.196 -97.153 -9.51449 -95.6613 -12.4345 331.923 PRESSAVG: 44168000 -48.4236 7.41231 30.4132 7.41231 55.788 0.21686 30.4132 0.21686 9.97963 GPRESSAVG: 44168000 -49.1622 7.21596 29.0551 7.6976 56.1515 -0.531713 30.6704 1.14884 9.93319 TIMING: 44168000 CPU: 50839.9, 0.00924287/step Wall: 50839.9, 0.00924287/step, 14.9734 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44168000 1835.4756 10505.8903 6802.7126 87.1420 -81809.5016 708.8968 0.0000 0.0000 24496.6728 -37372.7115 311.3069 -61869.3843 -37192.3183 310.0817 144.9117 174.8296 349557.8797 5.7813 5.6408 PRESSURE: 44168500 26.2455 -44.4848 -48.9405 -44.4848 -663.996 -150.894 -48.9405 -150.894 -903.77 GPRESSURE: 44168500 44.137 9.06008 -95.3004 62.2762 -578.739 -162.764 -59.9613 -217.633 -951.017 PRESSAVG: 44168500 35.5249 -32.6281 6.56492 -32.6281 -44.3242 -0.996602 6.56492 -0.996602 -8.23179 GPRESSAVG: 44168500 35.322 -31.609 5.3256 -33.4497 -44.9205 -0.613943 8.21637 -0.669748 -8.80201 TIMING: 44168500 CPU: 50844.5, 0.00926283/step Wall: 50844.5, 0.00926284/step, 15.0045 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44168500 1970.1733 10509.7156 6891.5836 96.9526 -81510.0540 478.7369 0.0000 0.0000 24227.3877 -37335.5044 307.8848 -61562.8920 -37166.7333 309.1316 -513.8403 -495.2064 349258.7459 -5.6770 -6.1335 LDB: ============= START OF LOAD BALANCING ============== 50850.7 LDB: ============== END OF LOAD BALANCING =============== 50850.7 LDB: =============== DONE WITH MIGRATION ================ 50850.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50851.1 LDB: Largest compute 3084 load 0.041888 is 12.7% of average load 0.329737 LDB: Average compute 0.011261 is 3.4% of average load 0.329737 LDB: TIME 50851.1 LOAD: AVG 0.329737 MAX 0.357662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50851.1 LOAD: AVG 0.329737 MAX 0.357662 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50851.1 LOAD: AVG 0.329737 MAX 0.347247 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50851.1 LDB: =============== DONE WITH MIGRATION ================ 50851.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44169000 693.88 -254.706 141.282 -254.706 51.8635 -78.6243 141.282 -78.6243 -236.642 GPRESSURE: 44169000 733.447 -190.8 306.603 48.8553 73.4247 -56.8835 167.675 -198.566 -186.207 PRESSAVG: 44169000 5.93299 43.5467 -14.7308 43.5467 -0.435722 1.37351 -14.7308 1.37351 -22.9397 GPRESSAVG: 44169000 4.64766 41.8325 -13.5512 43.3044 -1.43594 -0.14878 -16.9641 1.29635 -21.7526 TIMING: 44169000 CPU: 50849.2, 0.00929538/step Wall: 50849.2, 0.00929538/step, 15.0559 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44169000 1904.8564 10466.1546 6864.0360 88.8789 -81707.0886 624.7157 0.0000 0.0000 24333.6436 -37424.8034 309.2351 -61758.4470 -37253.3134 309.1107 169.7006 206.8882 349506.9268 -5.8141 -6.1803 PRESSURE: 44169500 -285.561 185.636 -96.5969 185.636 -285.383 -85.0585 -96.5969 -85.0585 78.0608 GPRESSURE: 44169500 -312.6 151.586 -51.427 173.514 -370.225 -167.064 81.6063 -144.89 175.055 PRESSAVG: 44169500 57.1109 71.9823 28.2229 71.9823 -36.1239 39.715 28.2229 39.715 -6.01853 GPRESSAVG: 44169500 59.009 73.5878 29.2392 73.8371 -38.3589 39.2993 30.4327 38.857 -5.12083 TIMING: 44169500 CPU: 50853.8, 0.00927374/step Wall: 50853.8, 0.00927374/step, 15.0196 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44169500 1895.2743 10569.8609 6902.8171 89.7455 -81418.7759 390.8656 0.0000 0.0000 24330.1844 -37240.0282 309.1911 -61570.2126 -37072.3788 309.3517 -164.2944 -169.2568 351323.0467 4.9895 5.1764 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 -95.1201 -184.438 -298.892 -184.438 237.151 125.348 -298.892 125.348 -580.664 GPRESSURE: 44170000 -179.093 -57.765 -307.457 44.8015 225.965 268.795 -212.505 143.326 -456.765 PRESSAVG: 44170000 -23.1814 28.7715 11.2913 28.7715 -20.9371 20.1444 11.2913 20.1444 -18.9035 GPRESSAVG: 44170000 -22.2983 28.8228 9.25799 27.0113 -21.162 22.138 9.83547 19.2305 -19.8863 TIMING: 44170000 CPU: 50858.4, 0.00927672/step Wall: 50858.4, 0.00927672/step, 15.0231 hours remaining, 3907.785156 MB of memory 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 1909.0272 10374.9479 6880.2538 91.3180 -81598.6458 691.9956 0.0000 0.0000 24477.6959 -37173.4073 311.0657 -61651.1031 -36990.0650 310.4842 -146.2112 -136.6308 351212.4176 -21.0073 -21.1155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44170000 PRESSURE: 44170500 276.908 -388.759 76.2151 -388.759 -350.831 442.2 76.2151 442.2 -499.765 GPRESSURE: 44170500 75.0168 -227.223 221.337 -388.513 -109.679 498.121 94.5949 405.377 -422.798 PRESSAVG: 44170500 68.881 4.06727 54.9037 4.06727 -26.9374 -4.85165 54.9037 -4.85165 -11.8975 GPRESSAVG: 44170500 68.7242 3.55719 55.105 5.83248 -27.4331 -2.71956 55.8242 -6.09547 -10.9637 TIMING: 44170500 CPU: 50863.1, 0.00927192/step Wall: 50863.1, 0.00927192/step, 15.0141 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44170500 1931.9860 10477.2655 6901.2236 101.7865 -81653.1060 622.3238 0.0000 0.0000 24417.6174 -37200.9033 310.3023 -61618.5206 -37026.1423 310.2078 -191.2293 -152.4867 349833.1118 10.0153 10.1091 LDB: ============= START OF LOAD BALANCING ============== 50865.5 LDB: ============== END OF LOAD BALANCING =============== 50865.5 LDB: =============== DONE WITH MIGRATION ================ 50865.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50865.9 LDB: Largest compute 732 load 0.040960 is 12.5% of average load 0.328854 LDB: Average compute 0.011270 is 3.4% of average load 0.328854 LDB: TIME 50865.9 LOAD: AVG 0.328854 MAX 0.351192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50865.9 LOAD: AVG 0.328854 MAX 0.351192 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50865.9 LOAD: AVG 0.328854 MAX 0.346679 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50865.9 LDB: =============== DONE WITH MIGRATION ================ 50865.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44171000 -205.582 408.462 18.4167 408.462 -392.598 -233.811 18.4167 -233.811 -109.955 GPRESSURE: 44171000 -55.9761 250.967 27.6533 186.24 -386.263 -188.322 79.8385 -200.892 -151.922 PRESSAVG: 44171000 36.6071 33.6848 28.0816 33.6848 -40.9262 -0.192502 28.0816 -0.192502 5.05069 GPRESSAVG: 44171000 38.4227 34.4889 26.934 31.5192 -42.2001 -1.96211 29.322 1.26982 4.05457 TIMING: 44171000 CPU: 50867.7, 0.00930237/step Wall: 50867.7, 0.00930237/step, 15.0621 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44171000 1918.9416 10610.7274 6865.9755 80.9337 -81466.3169 388.1837 0.0000 0.0000 24588.8522 -37012.7027 312.4783 -61601.5549 -36837.8166 311.1426 -236.0451 -198.0534 350069.9152 0.2439 0.0924 PRESSURE: 44171500 128.339 -49.5689 3.44734 -49.5689 110.089 67.174 3.44734 67.174 -9.1711 GPRESSURE: 44171500 323.252 -116.364 85.9555 8.48445 8.74472 -126.662 -72.6032 119.059 -35.2461 PRESSAVG: 44171500 43.1938 73.0047 1.48942 73.0047 -18.6118 14.1257 1.48942 14.1257 -11.4846 GPRESSAVG: 44171500 42.9788 72.4997 3.05051 75.467 -17.7882 13.0009 1.51004 12.777 -12.054 TIMING: 44171500 CPU: 50872.4, 0.00927561/step Wall: 50872.4, 0.00927561/step, 15.0175 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44171500 1878.8316 10462.8380 6883.7895 83.7360 -81560.3376 529.2786 0.0000 0.0000 24613.2362 -37108.6277 312.7882 -61721.8639 -36926.7400 311.6212 76.4191 98.9169 349359.2390 4.3658 4.3789 PRESSURE: 44172000 -481.158 -69.0506 109.907 -69.0506 -258.402 293.179 109.907 293.179 234.35 GPRESSURE: 44172000 -191.262 -203.795 257.316 28.4499 -264.004 210.406 -57.4379 121.11 32.7625 PRESSAVG: 44172000 16.0344 -10.7332 19.4217 -10.7332 -26.1552 -32.3742 19.4217 -32.3742 3.23851 GPRESSAVG: 44172000 16.1318 -12.0492 17.7145 -10.2113 -25.7431 -30.1723 21.707 -32.5341 2.48849 TIMING: 44172000 CPU: 50877, 0.00926872/step Wall: 50877, 0.00926872/step, 15.005 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44172000 1893.5606 10549.5340 6881.2667 78.8822 -81386.6788 628.4366 0.0000 0.0000 24666.5373 -36688.4615 313.4656 -61354.9988 -36504.2333 311.7592 -168.4031 -140.8345 351236.6667 -2.2941 -2.3743 LDB: ============= START OF LOAD BALANCING ============== 50880.4 LDB: ============== END OF LOAD BALANCING =============== 50880.4 LDB: =============== DONE WITH MIGRATION ================ 50880.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50880.8 LDB: Largest compute 238 load 0.042935 is 13.0% of average load 0.329152 LDB: Average compute 0.011229 is 3.4% of average load 0.329152 LDB: TIME 50880.8 LOAD: AVG 0.329152 MAX 0.360962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50880.8 LOAD: AVG 0.329152 MAX 0.360962 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50880.8 LOAD: AVG 0.329152 MAX 0.34705 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50880.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50880.8 PRESSURE: 44172500 -24.9173 -267.814 28.6202 -267.814 -81.0948 510.162 28.6202 510.162 0.255156 GPRESSURE: 44172500 -77.8094 -281.308 24.888 -162.954 -39.923 342.523 141.012 496.446 52.889 PRESSAVG: 44172500 24.998 17.7961 66.0316 17.7961 -12.7018 -26.5275 66.0316 -26.5275 12.2969 GPRESSAVG: 44172500 24.5129 18.5169 66.6675 17.48 -12.7731 -27.7104 66.3408 -25.3899 13.4786 TIMING: 44172500 CPU: 50881.6, 0.00929369/step Wall: 50881.6, 0.00929369/step, 15.0442 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44172500 1896.5377 10710.1456 6920.1431 80.8523 -81539.5057 594.1372 0.0000 0.0000 24477.2508 -36860.4390 311.0601 -61337.6898 -36681.4767 312.7112 -35.2523 -21.6145 350838.8002 8.1977 8.4061 PRESSURE: 44173000 -82.0526 -49.3875 -339.576 -49.3875 279.731 -127.336 -339.576 -127.336 410.771 GPRESSURE: 44173000 -139.188 -144.061 -385.879 -75.3914 345.877 -69.2896 -277.623 -259.69 456.574 PRESSAVG: 44173000 50.1608 -40.6037 33.6974 -40.6037 -56.3944 8.33323 33.6974 8.33323 27.8295 GPRESSAVG: 44173000 49.2847 -39.9653 32.0079 -38.8762 -55.6846 9.95601 34.3839 7.67522 28.3343 TIMING: 44173000 CPU: 50886.3, 0.00924522/step Wall: 50886.3, 0.00924522/step, 14.9644 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44173000 1911.7690 10431.1567 6853.1734 91.1195 -81467.0649 620.1015 0.0000 0.0000 24327.5572 -37232.1875 309.1578 -61559.7448 -37048.7665 310.8471 202.8164 221.0880 350496.4396 7.1987 7.3115 PRESSURE: 44173500 -272.739 168.965 283.539 168.965 -244.919 56.2858 283.539 56.2858 416.146 GPRESSURE: 44173500 -338.171 301.109 273.721 117.168 -207.999 -20.4579 197.623 158.836 474.384 PRESSAVG: 44173500 24.8815 -18.5089 61.2721 -18.5089 -0.103926 -20.7359 61.2721 -20.7359 -5.30604 GPRESSAVG: 44173500 25.3112 -21.3516 61.2394 -16.7858 0.308333 -20.5207 61.545 -20.6378 -5.64414 TIMING: 44173500 CPU: 50890.9, 0.00919613/step Wall: 50890.9, 0.00919613/step, 14.8837 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44173500 1880.9859 10334.3887 6860.7093 89.0517 -81540.1680 663.1401 0.0000 0.0000 24539.9381 -37171.9542 311.8567 -61711.8923 -36995.1353 310.3101 -33.8370 -23.9286 349696.4825 6.4905 6.6585 LDB: ============= START OF LOAD BALANCING ============== 50895.2 LDB: ============== END OF LOAD BALANCING =============== 50895.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50895.2 LDB: ============= START OF LOAD BALANCING ============== 50895.5 LDB: Largest compute 1338 load 0.042691 is 13.0% of average load 0.328938 LDB: Average compute 0.011205 is 3.4% of average load 0.328938 LDB: TIME 50895.5 LOAD: AVG 0.328938 MAX 0.357337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50895.5 LOAD: AVG 0.328938 MAX 0.357337 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50895.5 LOAD: AVG 0.328938 MAX 0.346748 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50895.5 LDB: =============== DONE WITH MIGRATION ================ 50895.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44174000 -103.809 -19.2622 -220.075 -19.2622 145.315 -231.893 -220.075 -231.893 -236.002 GPRESSURE: 44174000 -48.7563 98.3836 -225.897 -38.6563 61.8176 29.9765 -260.239 -10.128 -210.575 PRESSAVG: 44174000 21.1316 -68.8496 -25.8158 -68.8496 3.49909 31.3287 -25.8158 31.3287 15.2279 GPRESSAVG: 44174000 20.9481 -68.9271 -25.2344 -67.8832 4.19125 27.222 -25.8744 31.4973 13.7396 TIMING: 44174000 CPU: 50895.5, 0.00926057/step Wall: 50895.5, 0.00926057/step, 14.9867 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44174000 1929.0719 10531.6879 6826.0855 84.9351 -81243.4006 391.1687 0.0000 0.0000 24330.0287 -37150.4229 309.1892 -61480.4516 -36980.7882 310.2087 -64.8321 -65.8379 350717.8318 13.2862 12.9596 PRESSURE: 44174500 -50.3985 -52.2479 474.511 -52.2479 269.027 137.195 474.511 137.195 277.724 GPRESSURE: 44174500 69.8106 6.79868 501.863 -207.683 183.313 -2.01615 416.518 196.605 329.238 PRESSAVG: 44174500 -40.2028 4.56051 47.6864 4.56051 56.8146 9.7459 47.6864 9.7459 8.80951 GPRESSAVG: 44174500 -40.8805 5.71604 47.615 1.64367 58.4451 10.1224 47.602 6.767 8.14674 TIMING: 44174500 CPU: 50900.1, 0.00928447/step Wall: 50900.1, 0.00928447/step, 15.0241 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44174500 1876.5129 10322.8805 6877.9194 79.0319 -81895.9716 1014.3288 0.0000 0.0000 24601.2253 -37124.0730 312.6356 -61725.2983 -36939.5530 310.4033 165.4506 194.1207 350437.7401 8.4738 8.5704 PRESSURE: 44175000 -457.99 -113.313 59.6082 -113.313 -230.61 39.8099 59.6082 39.8099 294.597 GPRESSURE: 44175000 -388.18 83.1323 -171.256 -254.612 -233.8 -76.5209 109.349 127.043 313.385 PRESSAVG: 44175000 19.9283 -14.96 58.0257 -14.96 11.2892 13.5825 58.0257 13.5825 20.1539 GPRESSAVG: 44175000 22.6523 -14.3018 58.6302 -14.3477 13.3167 13.3808 58.3665 14.371 20.1265 TIMING: 44175000 CPU: 50904.8, 0.00932395/step Wall: 50904.8, 0.00932395/step, 15.0867 hours remaining, 3907.785156 MB of memory 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 1905.2453 10277.9928 6870.2596 83.3975 -81419.9912 640.9243 0.0000 0.0000 24101.8782 -37540.2935 306.2898 -61642.1717 -37358.5061 309.4354 -131.3346 -102.8649 351000.5656 17.1238 18.6985 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 LDB: ============= START OF LOAD BALANCING ============== 50910.1 LDB: ============== END OF LOAD BALANCING =============== 50910.1 LDB: =============== DONE WITH MIGRATION ================ 50910.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50910.4 LDB: Largest compute 1404 load 0.043369 is 13.2% of average load 0.329168 LDB: Average compute 0.011220 is 3.4% of average load 0.329168 LDB: TIME 50910.4 LOAD: AVG 0.329168 MAX 0.361584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50910.4 LOAD: AVG 0.329168 MAX 0.361584 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50910.4 LOAD: AVG 0.329168 MAX 0.346896 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50910.5 LDB: =============== DONE WITH MIGRATION ================ 50910.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44175500 240.04 8.4584 21.9133 8.4584 127.55 31.3009 21.9133 31.3009 384.71 GPRESSURE: 44175500 206.341 28.4657 -33.5112 5.01857 156.839 120.704 43.1994 -52.9844 453.752 PRESSAVG: 44175500 49.3391 14.7462 38.0863 14.7462 -40.7792 24.3784 38.0863 24.3784 -10.4958 GPRESSAVG: 44175500 48.6522 13.5366 37.8242 16.372 -39.1806 25.2414 36.217 24.2404 -11.4105 TIMING: 44175500 CPU: 50909.5, 0.00936572/step Wall: 50909.5, 0.00936572/step, 15.1529 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44175500 1867.5556 10412.4266 6851.9087 103.8007 -81472.4724 651.4090 0.0000 0.0000 24491.6346 -37093.7371 311.2429 -61585.3717 -36913.3302 309.5907 250.7667 272.3108 350562.7603 -0.6453 -0.6463 PRESSURE: 44176000 350.724 -228.579 145.476 -228.579 117.653 -61.9195 145.476 -61.9195 703.952 GPRESSURE: 44176000 360.843 -107.6 46.379 -366.258 273.59 -72.0902 27.2395 -47.3693 646.207 PRESSAVG: 44176000 60.0844 -37.1535 -78.429 -37.1535 -50.0082 -14.3829 -78.429 -14.3829 6.29466 GPRESSAVG: 44176000 59.75 -36.1052 -78.9715 -36.6313 -48.5006 -15.105 -77.6759 -14.4561 6.75714 TIMING: 44176000 CPU: 50914.1, 0.00933263/step Wall: 50914.1, 0.00933263/step, 15.0981 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44176000 1874.1895 10392.4277 6892.0766 96.9876 -81267.5245 504.1402 0.0000 0.0000 24308.2011 -37199.5017 308.9118 -61507.7029 -37025.2334 310.1778 390.7767 426.8799 350576.4030 5.4569 6.0022 PRESSURE: 44176500 -457.674 224.032 421.69 224.032 -345.482 -57.5482 421.69 -57.5482 224.313 GPRESSURE: 44176500 -432.012 233.349 387.749 73.5658 -333.564 -94.9478 348.619 -190.265 229.549 PRESSAVG: 44176500 -16.4841 -56.3202 -44.0266 -56.3202 -11.6107 28.974 -44.0266 28.974 -1.3353 GPRESSAVG: 44176500 -16.2832 -54.5071 -43.5334 -56.0893 -12.9375 27.3585 -44.0883 27.8671 -0.727173 TIMING: 44176500 CPU: 50918.8, 0.00932008/step Wall: 50918.8, 0.00932008/step, 15.0765 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44176500 1924.6393 10442.9383 6859.6336 85.1349 -81538.0052 588.1977 0.0000 0.0000 24271.2246 -37366.2366 308.4419 -61637.4613 -37186.8220 309.7928 -192.9477 -178.6754 351326.6951 -9.8100 -9.9826 LDB: ============= START OF LOAD BALANCING ============== 50925 LDB: ============== END OF LOAD BALANCING =============== 50925 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50925 LDB: ============= START OF LOAD BALANCING ============== 50925.4 LDB: Largest compute 454 load 0.044545 is 13.6% of average load 0.328698 LDB: Average compute 0.011212 is 3.4% of average load 0.328698 LDB: TIME 50925.4 LOAD: AVG 0.328698 MAX 0.364461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50925.4 LOAD: AVG 0.328698 MAX 0.364461 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50925.4 LOAD: AVG 0.328698 MAX 0.346366 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50925.4 LDB: =============== DONE WITH MIGRATION ================ 50925.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44177000 78.0281 -217.111 -332.284 -217.111 -152.963 -87.5672 -332.284 -87.5672 37.6652 GPRESSURE: 44177000 62.6341 -38.242 -299.011 -162.613 -126.651 -120.14 -360.593 -26.6487 90.3183 PRESSAVG: 44177000 -48.2604 17.9535 5.30833 17.9535 -8.078 32.1387 5.30833 32.1387 -11.5863 GPRESSAVG: 44177000 -47.6447 16.0537 4.69261 17.1462 -10.399 31.7188 2.82819 32.092 -11.8757 TIMING: 44177000 CPU: 50923.5, 0.00936811/step Wall: 50923.5, 0.00936811/step, 15.1529 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44177000 1886.9784 10289.1311 6843.6121 81.4366 -81522.1312 668.9985 0.0000 0.0000 24245.4165 -37506.5581 308.1139 -61751.9746 -37333.6179 309.1242 -12.4232 8.7670 350810.3755 -22.6416 -23.3065 PRESSURE: 44177500 -107.932 79.048 448.295 79.048 -524.319 -168.53 448.295 -168.53 -613.665 GPRESSURE: 44177500 -118.58 8.736 362.338 77.7317 -550.989 -56.2253 442.166 -59.6834 -562.973 PRESSAVG: 44177500 -0.248965 -19.6194 9.62406 -19.6194 14.671 1.43592 9.62406 1.43592 5.46525 GPRESSAVG: 44177500 1.44481 -19.3765 9.5065 -17.8265 15.3434 0.259259 10.9029 0.631647 4.27601 TIMING: 44177500 CPU: 50928.1, 0.00926789/step Wall: 50928.1, 0.00926789/step, 14.9895 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44177500 1919.6931 10383.8709 6847.2057 89.7412 -81399.0264 488.0348 0.0000 0.0000 24554.2138 -37116.2669 312.0381 -61670.4807 -36936.1483 308.6216 -415.3051 -410.8473 351383.4457 6.6291 7.0214 PRESSURE: 44178000 -246.861 77.9081 135.401 77.9081 568.252 -11.9489 135.401 -11.9489 152.538 GPRESSURE: 44178000 -77.3341 -21.7484 37.7872 161.66 487.85 16.8873 124.949 177.02 151.687 PRESSAVG: 44178000 13.4785 36.3482 -5.37144 36.3482 -9.09984 -35.5559 -5.37144 -35.5559 8.01063 GPRESSAVG: 44178000 13.3936 35.2722 -6.28253 36.3037 -9.34401 -35.4971 -6.19257 -34.5355 7.2567 TIMING: 44178000 CPU: 50932.8, 0.00928282/step Wall: 50932.8, 0.00928281/step, 15.0124 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44178000 1913.0559 10541.5501 6873.8376 77.8079 -81497.3790 492.4131 0.0000 0.0000 24619.6860 -36979.0286 312.8702 -61598.7146 -36795.2460 310.5143 157.9763 187.4012 348872.2818 4.1298 3.7688 PRESSURE: 44178500 -176.945 71.1584 39.0875 71.1584 347.05 -40.3975 39.0875 -40.3975 -66.8643 GPRESSURE: 44178500 -129.784 22.2744 187.33 97.4666 334.075 48.7757 3.51422 -56.7216 -32.461 PRESSAVG: 44178500 -52.2114 20.5246 -10.0625 20.5246 38.9446 -5.16657 -10.0625 -5.16657 15.3237 GPRESSAVG: 44178500 -51.2261 20.7993 -8.55229 19.4333 40.9119 -6.27411 -9.44351 -3.55934 14.1974 TIMING: 44178500 CPU: 50937.4, 0.00927385/step Wall: 50937.4, 0.00927385/step, 14.9966 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44178500 1846.7953 10625.7960 6834.9920 87.4660 -81065.4929 591.2360 0.0000 0.0000 24242.0821 -36837.1254 308.0715 -61079.2075 -36659.2674 310.6704 34.4135 57.2765 351626.1406 0.6856 1.2944 LDB: ============= START OF LOAD BALANCING ============== 50939.9 LDB: ============== END OF LOAD BALANCING =============== 50939.9 LDB: =============== DONE WITH MIGRATION ================ 50939.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50940.2 LDB: Largest compute 3084 load 0.044944 is 13.7% of average load 0.328576 LDB: Average compute 0.011214 is 3.4% of average load 0.328576 LDB: TIME 50940.2 LOAD: AVG 0.328576 MAX 0.352955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50940.2 LOAD: AVG 0.328576 MAX 0.352955 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50940.2 LOAD: AVG 0.328576 MAX 0.345596 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50940.2 LDB: =============== DONE WITH MIGRATION ================ 50940.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44179000 -133.518 -468.039 -193.591 -468.039 42.6124 -504.132 -193.591 -504.132 321.082 GPRESSURE: 44179000 -180.957 -453.574 -295.628 -473.757 11.9917 -406.031 -99.034 -378.755 496.36 PRESSAVG: 44179000 -11.1626 -61.9026 10.9255 -61.9026 -29.8675 -13.7118 10.9255 -13.7118 6.88605 GPRESSAVG: 44179000 -10.9102 -62.0724 12.9895 -60.7288 -28.6468 -9.05512 12.4893 -14.5927 7.5415 TIMING: 44179000 CPU: 50942.1, 0.00930294/step Wall: 50942.1, 0.00930294/step, 15.0423 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44179000 1844.2571 10450.2626 6894.0914 93.7073 -81452.7747 722.7136 0.0000 0.0000 24522.3393 -36925.4035 311.6331 -61447.7428 -36749.9257 310.4955 76.7256 109.1317 350334.0760 -11.3814 -10.6718 PRESSURE: 44179500 -825.477 -165.075 19.1176 -165.075 -490.282 145.73 19.1176 145.73 -70.7189 GPRESSURE: 44179500 -911.076 -235.312 -183.443 -336.924 -409.572 260.023 -89.8078 150.276 -56.211 PRESSAVG: 44179500 -82.3111 -2.65915 3.13514 -2.65915 11.9658 20.1964 3.13514 20.1964 -4.50363 GPRESSAVG: 44179500 -83.2783 -3.60957 4.56382 -2.52725 12.7421 18.2122 2.64426 20.6519 -5.99029 TIMING: 44179500 CPU: 50946.7, 0.00922991/step Wall: 50946.7, 0.00922991/step, 14.923 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44179500 1859.4359 10408.6138 6856.3929 106.5307 -81140.4653 289.6649 0.0000 0.0000 24518.6287 -37101.1985 311.5859 -61619.8272 -36919.0185 310.9873 -462.1593 -458.9531 350750.2999 -24.9497 -25.5088 WRITING COORDINATES TO DCD FILE AT STEP 44180000 WRITING COORDINATES TO RESTART FILE AT STEP 44180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44180000 -121.184 -58.246 -114.062 -58.246 -674.734 52.4888 -114.062 52.4888 -590.196 GPRESSURE: 44180000 -227.498 105.05 -243.388 27.0865 -540.244 2.50452 12.2127 -42.2142 -540.517 PRESSAVG: 44180000 -28.8492 -12.2352 -36.9278 -12.2352 37.0967 -48.789 -36.9278 -48.789 0.774592 GPRESSAVG: 44180000 -28.4564 -12.4782 -36.6178 -13.8253 37.6677 -49.2792 -36.2965 -50.8259 0.0173635 TIMING: 44180000 CPU: 50951.3, 0.00925771/step Wall: 50951.3, 0.00925771/step, 14.9666 hours remaining, 3907.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44180000 1921.5732 10489.7241 6925.0372 85.1324 -81224.4337 503.9386 0.0000 0.0000 24347.7895 -36951.2388 309.4149 -61299.0283 -36767.6679 310.2018 -462.0377 -436.0865 350340.8920 3.0073 3.0762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44180000 WRITING VELOCITIES TO RESTART FILE AT STEP 44180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 50954.7 LDB: ============== END OF LOAD BALANCING =============== 50954.7 LDB: =============== DONE WITH MIGRATION ================ 50954.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50955.1 LDB: Largest compute 3084 load 0.041305 is 12.5% of average load 0.329594 LDB: Average compute 0.011242 is 3.4% of average load 0.329594 LDB: TIME 50955.1 LOAD: AVG 0.329594 MAX 0.357587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50955.1 LOAD: AVG 0.329594 MAX 0.357587 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50955.1 LOAD: AVG 0.329594 MAX 0.346594 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50955.1 LDB: =============== DONE WITH MIGRATION ================ 50955.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44180500 -376.974 31.4944 345.209 31.4944 -256.704 250.076 345.209 250.076 -249.149 GPRESSURE: 44180500 -410.288 -49.0589 225.231 10.7975 -310.431 147.016 228.388 249.99 -140.584 PRESSAVG: 44180500 33.6462 19.143 -12.5134 19.143 -1.10854 -22.9864 -12.5134 -22.9864 7.10893 GPRESSAVG: 44180500 33.7277 17.3523 -15.2041 20.7755 -0.581416 -23.5142 -11.873 -24.1254 8.5471 TIMING: 44180500 CPU: 50955.9, 0.00928212/step Wall: 50955.9, 0.00928212/step, 15.0048 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44180500 1862.0951 10488.6558 6854.5679 80.7091 -81203.2340 642.1956 0.0000 0.0000 24388.0060 -36887.0044 309.9260 -61275.0105 -36707.1941 310.8675 -294.2756 -287.1008 351579.7454 13.2155 13.8978 PRESSURE: 44181000 -22.8616 215.676 -236.116 215.676 -128.421 -290.543 -236.116 -290.543 481.193 GPRESSURE: 44181000 218.754 208.486 -374.681 57.9028 -178.351 -373.453 -185.144 -192.334 386.806 PRESSAVG: 44181000 -37.5487 7.40088 -50.6671 7.40088 -5.34108 36.4383 -50.6671 36.4383 -31.435 GPRESSAVG: 44181000 -38.3247 9.95675 -48.8508 6.23671 -4.79774 36.8336 -52.385 37.6525 -32.0399 TIMING: 44181000 CPU: 50960.6, 0.00927665/step Wall: 50960.6, 0.00927665/step, 14.9947 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44181000 1909.7269 10434.4540 6873.3546 99.0700 -81269.7014 577.8104 0.0000 0.0000 24528.6082 -36846.6773 311.7127 -61375.2855 -36665.4076 310.1468 109.9701 142.4031 349852.7086 -24.7749 -25.0541 PRESSURE: 44181500 346.56 -0.909803 175.629 -0.909803 146.847 282.693 175.629 282.693 364.237 GPRESSURE: 44181500 272.924 39.1888 138.082 -123.964 165.308 264.579 -20.1167 135.344 499.752 PRESSAVG: 44181500 10.654 -53.1147 23.2003 -53.1147 20.4265 17.0958 23.2003 17.0958 -39.7372 GPRESSAVG: 44181500 9.62776 -54.127 23.6726 -51.6143 20.103 17.6215 24.5603 17.0259 -38.4651 TIMING: 44181500 CPU: 50965.2, 0.00925484/step Wall: 50965.2, 0.00925484/step, 14.9581 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44181500 1891.5457 10474.1431 6879.5699 79.9526 -81468.0662 740.4749 0.0000 0.0000 24649.1720 -36753.2079 313.2449 -61402.3798 -36577.5693 311.3641 285.8814 312.6612 351084.1295 -2.8856 -2.9115 LDB: ============= START OF LOAD BALANCING ============== 50969.5 LDB: ============== END OF LOAD BALANCING =============== 50969.5 LDB: =============== DONE WITH MIGRATION ================ 50969.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50969.9 LDB: Largest compute 3084 load 0.042264 is 12.9% of average load 0.327261 LDB: Average compute 0.011217 is 3.4% of average load 0.327261 LDB: TIME 50969.9 LOAD: AVG 0.327261 MAX 0.367467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50969.9 LOAD: AVG 0.327261 MAX 0.367467 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50969.9 LOAD: AVG 0.327261 MAX 0.344962 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50969.9 LDB: =============== DONE WITH MIGRATION ================ 50969.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44182000 75.4222 315.392 141.945 315.392 -152.349 181.793 141.945 181.793 271.026 GPRESSURE: 44182000 63.8839 411.776 134.314 216.108 -125.586 90.1873 64.5615 -110.393 384.994 PRESSAVG: 44182000 -23.8702 23.9369 -29.3402 23.9369 -22.0591 -47.5682 -29.3402 -47.5682 29.978 GPRESSAVG: 44182000 -22.9014 23.9014 -28.6633 23.7812 -21.8651 -48.6528 -29.8017 -49.4998 31.472 TIMING: 44182000 CPU: 50969.9, 0.0092985/step Wall: 50969.9, 0.0092985/step, 15.0274 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44182000 1926.1709 10398.4595 6857.1886 92.8509 -81128.7543 519.8231 0.0000 0.0000 24231.4037 -37102.8575 307.9358 -61334.2612 -36931.2779 310.4976 64.6998 107.7641 350578.0491 -5.3171 -4.4315 PRESSURE: 44182500 53.6773 44.6149 -156.179 44.6149 659.875 404.39 -156.179 404.39 493.714 GPRESSURE: 44182500 162.919 -31.1228 -17.9715 113.088 681.861 436.592 -52.7752 265.878 422.347 PRESSAVG: 44182500 14.8036 6.51181 -34.406 6.51181 61.9031 -6.27223 -34.406 -6.27223 -1.61692 GPRESSAVG: 44182500 14.9808 5.89343 -33.3735 8.64685 61.169 -6.97563 -34.3397 -4.75206 -1.78054 TIMING: 44182500 CPU: 50974.5, 0.00930848/step Wall: 50974.5, 0.00930847/step, 15.0422 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44182500 1875.6245 10511.6522 6880.7815 87.3029 -81442.8795 552.3185 0.0000 0.0000 24392.6154 -37142.5844 309.9845 -61535.1998 -36969.5020 309.4314 402.4221 422.3755 348653.1991 25.0299 24.7898 PRESSURE: 44183000 114.352 -193.405 223.024 -193.405 -10.4176 266.077 223.024 266.077 173.175 GPRESSURE: 44183000 -19.9699 -164.007 171.898 -251.389 -23.5867 278.555 158.128 244.241 308.229 PRESSAVG: 44183000 -29.3807 34.4662 -19.4177 34.4662 26.1823 -28.5605 -19.4177 -28.5605 1.0974 GPRESSAVG: 44183000 -31.493 31.9466 -17.9251 34.5818 26.6481 -27.6372 -17.5436 -26.9738 1.31571 TIMING: 44183000 CPU: 50979.2, 0.0093005/step Wall: 50979.2, 0.00930051/step, 15.0281 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44183000 1915.0438 10493.1033 6909.8037 103.8331 -81620.4949 813.6237 0.0000 0.0000 24379.1076 -37005.9797 309.8129 -61385.0873 -36827.8288 311.0579 92.3698 88.2241 350234.8376 -0.7003 -1.1764 LDB: ============= START OF LOAD BALANCING ============== 50984.4 LDB: ============== END OF LOAD BALANCING =============== 50984.4 LDB: =============== DONE WITH MIGRATION ================ 50984.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50984.8 LDB: Largest compute 3084 load 0.043891 is 13.4% of average load 0.328721 LDB: Average compute 0.011232 is 3.4% of average load 0.328721 LDB: TIME 50984.8 LOAD: AVG 0.328721 MAX 0.356079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50984.8 LOAD: AVG 0.328721 MAX 0.356079 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50984.8 LOAD: AVG 0.328721 MAX 0.346383 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50984.8 LDB: =============== DONE WITH MIGRATION ================ 50984.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44183500 105.478 20.1638 -50.0693 20.1638 -103.304 -220.593 -50.0693 -220.593 1005.84 GPRESSURE: 44183500 173.39 156.99 -206.941 16.3379 101.184 -249.467 -26.0083 -329.437 764.268 PRESSAVG: 44183500 -76.0797 -8.43862 -21.3099 -8.43862 59.1111 -18.4212 -21.3099 -18.4212 3.53956 GPRESSAVG: 44183500 -76.1398 -7.28122 -22.9403 -8.36278 59.8081 -18.008 -21.2749 -20.6209 2.46552 TIMING: 44183500 CPU: 50983.8, 0.00926637/step Wall: 50983.8, 0.00926637/step, 14.9716 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44183500 1871.4454 10523.0415 6863.6364 81.2096 -81423.7757 717.4400 0.0000 0.0000 24419.3502 -36947.6524 310.3243 -61367.0027 -36768.6576 310.3850 336.0063 346.2806 350402.9859 -4.4763 -4.6220 PRESSURE: 44184000 195.007 -298.244 -338.914 -298.244 347.191 193.412 -338.914 193.412 471.844 GPRESSURE: 44184000 247.161 -298.501 -394.06 -271.074 323.074 305.576 -156.058 171.775 503.507 PRESSAVG: 44184000 -54.3585 22.3782 -40.0088 22.3782 59.2486 -9.90094 -40.0088 -9.90094 10.4251 GPRESSAVG: 44184000 -55.891 25.2533 -40.3271 21.409 58.9483 -9.83643 -41.368 -9.68592 11.8236 TIMING: 44184000 CPU: 50988.5, 0.00932002/step Wall: 50988.5, 0.00932002/step, 15.057 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44184000 1896.1915 10564.5291 6885.6989 87.0611 -81615.5475 794.8979 0.0000 0.0000 24481.7435 -36905.4254 311.1172 -61387.1689 -36726.4642 310.9396 338.0138 357.9137 350090.9584 5.1051 4.9603 PRESSURE: 44184500 -157.973 343.706 173.238 343.706 -549.12 410.028 173.238 410.028 -266.856 GPRESSURE: 44184500 -190.582 298.571 -33.3369 595.844 -602.414 220.464 213.907 275.617 -143.74 PRESSAVG: 44184500 22.7758 29.6622 -50.7263 29.6622 28.8049 41.3531 -50.7263 41.3531 16.5053 GPRESSAVG: 44184500 24.7138 31.2009 -50.7271 29.3779 28.2605 41.0352 -47.9611 40.8305 13.1919 TIMING: 44184500 CPU: 50993.1, 0.00927525/step Wall: 50993.1, 0.00927525/step, 14.9834 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44184500 1924.1800 10459.1928 6901.6223 87.8079 -80740.1736 288.6228 0.0000 0.0000 24448.3244 -36630.4235 310.6925 -61078.7479 -36456.4409 312.3103 -324.6497 -312.2454 350562.3191 22.6953 22.0554 LDB: ============= START OF LOAD BALANCING ============== 50999.3 LDB: ============== END OF LOAD BALANCING =============== 50999.3 LDB: =============== DONE WITH MIGRATION ================ 50999.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50999.7 LDB: Largest compute 1338 load 0.042343 is 12.9% of average load 0.327770 LDB: Average compute 0.011224 is 3.4% of average load 0.327770 LDB: TIME 50999.7 LOAD: AVG 0.32777 MAX 0.359596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 50999.7 LOAD: AVG 0.32777 MAX 0.359596 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 50999.7 LOAD: AVG 0.32777 MAX 0.345515 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 50999.7 LDB: =============== DONE WITH MIGRATION ================ 50999.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44185000 WRITING COORDINATES TO RESTART FILE AT STEP 44185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44185000 -519.392 -265.06 384.224 -265.06 284.908 -176.832 384.224 -176.832 211.394 GPRESSURE: 44185000 -405.393 -319.107 284.741 -378.808 249.061 -168.455 371.251 -77.1674 181.291 PRESSAVG: 44185000 71.4133 -19.3851 5.2881 -19.3851 -6.06237 -3.79026 5.2881 -3.79026 -17.668 GPRESSAVG: 44185000 70.4404 -21.968 3.93525 -19.9348 -4.0732 -1.68067 3.18083 -5.42128 -17.2361 TIMING: 44185000 CPU: 50997.8, 0.00936596/step Wall: 50997.8, 0.00936596/step, 15.1286 hours remaining, 3907.785156 MB of memory 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 1920.1702 10519.0366 6809.4657 86.5069 -81242.5812 449.5425 0.0000 0.0000 24388.7705 -37069.0889 309.9357 -61457.8593 -36898.8547 311.1213 -7.6967 8.3196 350720.9698 15.8943 16.3770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44185000 PRESSURE: 44185500 84.9902 -697.525 -398.937 -697.525 -281.831 -368.736 -398.937 -368.736 112.201 GPRESSURE: 44185500 206.526 -692.669 -516.694 -542.145 -293.327 -277.879 -262.893 -224.882 112.252 PRESSAVG: 44185500 42.5024 -13.0035 -50.8966 -13.0035 -40.4848 -27.8209 -50.8966 -27.8209 -5.11251 GPRESSAVG: 44185500 41.893 -12.9969 -50.6628 -13.5587 -39.5836 -28.0692 -50.0365 -25.7814 -4.87798 TIMING: 44185500 CPU: 51002.4, 0.00925105/step Wall: 51002.4, 0.00925105/step, 14.9417 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44185500 1945.9565 10463.8935 6870.6977 101.4920 -81746.9637 681.4008 0.0000 0.0000 24392.2895 -37291.2337 309.9804 -61683.5232 -37116.1253 309.2163 -28.2135 8.4838 348323.4497 -1.0316 -0.8562 PRESSURE: 44186000 88.5068 -285.934 110.164 -285.934 342.936 -77.669 110.164 -77.669 65.2777 GPRESSURE: 44186000 113.23 -304.52 -28.7322 -217.809 405.519 -200.631 126.577 -116.941 -30.2428 PRESSAVG: 44186000 10.3681 -2.06908 -45.8493 -2.06908 -20.8606 -17.2478 -45.8493 -17.2478 -37.8218 GPRESSAVG: 44186000 10.9303 -1.2927 -45.4011 -1.63129 -21.2227 -17.0333 -46.931 -18.3897 -37.2748 TIMING: 44186000 CPU: 51007.1, 0.00931135/step Wall: 51007.1, 0.00931135/step, 15.0378 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44186000 1909.7894 10440.1135 6880.1572 87.4660 -81630.0496 625.5256 0.0000 0.0000 24400.6686 -37286.3292 310.0869 -61686.9978 -37116.4386 310.0593 165.5736 162.8356 348056.8355 -16.1047 -15.8557 PRESSURE: 44186500 -380.561 166.504 240.701 166.504 -172.085 -72.5082 240.701 -72.5082 -317.602 GPRESSURE: 44186500 -363.927 379.444 251.161 211.91 -126.839 -97.806 159.087 31.7588 -368.213 PRESSAVG: 44186500 21.9003 21.7034 -48.6563 21.7034 24.8084 24.181 -48.6563 24.181 34.6238 GPRESSAVG: 44186500 22.7853 22.9748 -50.0136 21.8078 24.5682 22.8379 -46.7971 23.4061 34.2679 TIMING: 44186500 CPU: 51011.8, 0.00946546/step Wall: 51011.8, 0.00946546/step, 15.2854 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44186500 1887.7753 10493.1619 6854.2787 83.0387 -81407.8617 476.4527 0.0000 0.0000 24258.3527 -37354.8016 308.2783 -61613.1543 -37182.0739 310.1761 -290.0828 -286.3265 350625.8687 27.1108 27.2072 LDB: ============= START OF LOAD BALANCING ============== 51014.2 LDB: ============== END OF LOAD BALANCING =============== 51014.2 LDB: =============== DONE WITH MIGRATION ================ 51014.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51014.6 LDB: Largest compute 3084 load 0.047526 is 14.4% of average load 0.328984 LDB: Average compute 0.011222 is 3.4% of average load 0.328984 LDB: TIME 51014.6 LOAD: AVG 0.328984 MAX 0.362645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 51014.6 LOAD: AVG 0.328984 MAX 0.362645 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 51014.6 LOAD: AVG 0.328984 MAX 0.346647 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 51014.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51014.6 PRESSURE: 44187000 -31.6071 -350.791 -28.1444 -350.791 153.197 -72.549 -28.1444 -72.549 -479.872 GPRESSURE: 44187000 -34.4229 -267.672 -181.917 -375.747 190.419 -58.6025 87.2717 -25.2306 -439.073 PRESSAVG: 44187000 -24.6186 -11.7126 -11.9881 -11.7126 -27.2666 13.4706 -11.9881 13.4706 22.767 GPRESSAVG: 44187000 -24.1538 -13.5421 -11.1437 -11.8049 -28.7276 12.222 -12.6749 12.0503 21.6951 TIMING: 44187000 CPU: 51016.4, 0.00930839/step Wall: 51016.4, 0.00930839/step, 15.0305 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44187000 1951.4298 10434.8588 6865.8968 87.9518 -81259.3924 401.7658 0.0000 0.0000 24381.0226 -37136.4668 309.8372 -61517.4894 -36959.2700 309.7349 -119.4271 -94.3589 348737.0123 -9.7061 -10.3954 PRESSURE: 44187500 -669.878 90.4787 84.506 90.4787 -178.253 19.6065 84.506 19.6065 -359.983 GPRESSURE: 44187500 -632.963 271.587 101.18 -123.851 -151.122 0.40579 194.841 -33.4317 -414.254 PRESSAVG: 44187500 -71.7387 -47.0166 20.9055 -47.0166 30.1916 -37.7435 20.9055 -37.7435 -21.6381 GPRESSAVG: 44187500 -70.8852 -44.996 20.0239 -47.2771 29.6997 -36.651 20.0986 -37.6236 -22.0018 TIMING: 44187500 CPU: 51021.1, 0.00927734/step Wall: 51021.1, 0.00927734/step, 14.979 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44187500 1934.2960 10517.4582 6829.4596 104.6359 -81526.0297 615.5658 0.0000 0.0000 24499.3987 -37025.2155 311.3415 -61524.6142 -36844.0241 310.8415 -402.7046 -399.4466 349623.1173 -21.0617 -21.0624 PRESSURE: 44188000 -379.92 115.026 350.803 115.026 574.958 -192.26 350.803 -192.26 291.203 GPRESSURE: 44188000 -256.899 83.3151 202.724 216.821 478.885 -166.525 260.348 -276.453 336.005 PRESSAVG: 44188000 -16.3292 -38.3382 -9.81945 -38.3382 3.29137 17.155 -9.81945 17.155 -15.8167 GPRESSAVG: 44188000 -15.2614 -39.6201 -8.46484 -36.3345 2.51711 17.4106 -7.52456 19.9836 -14.3083 TIMING: 44188000 CPU: 51025.7, 0.00928748/step Wall: 51025.7, 0.00928748/step, 14.9941 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44188000 1906.7077 10488.3803 6821.3153 80.1959 -81203.6788 512.3245 0.0000 0.0000 24532.4359 -36862.3192 311.7614 -61394.7551 -36666.8727 311.3291 162.0803 185.9970 349714.6674 -9.6182 -9.0175 LDB: ============= START OF LOAD BALANCING ============== 51029.1 LDB: ============== END OF LOAD BALANCING =============== 51029.1 LDB: =============== DONE WITH MIGRATION ================ 51029.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51029.5 LDB: Largest compute 3084 load 0.044512 is 13.5% of average load 0.329114 LDB: Average compute 0.011237 is 3.4% of average load 0.329114 LDB: TIME 51029.5 LOAD: AVG 0.329114 MAX 0.352876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 51029.5 LOAD: AVG 0.329114 MAX 0.352876 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 51029.5 LOAD: AVG 0.329114 MAX 0.346815 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 51029.5 LDB: =============== DONE WITH MIGRATION ================ 51029.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44188500 -183.402 140.492 -269.158 140.492 -222.807 -7.00461 -269.158 -7.00461 -143.096 GPRESSURE: 44188500 -195.459 126.131 -220.037 71.8147 -157.265 -135.14 -240.389 -14.1694 -153.233 PRESSAVG: 44188500 -36.1799 -43.2316 -31.0682 -43.2316 22.8762 32.1225 -31.0682 32.1225 25.5052 GPRESSAVG: 44188500 -36.8167 -42.675 -29.8844 -44.6776 22.6971 32.8046 -31.2932 28.3383 24.6028 TIMING: 44188500 CPU: 51030.4, 0.0092651/step Wall: 51030.4, 0.0092651/step, 14.9567 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44188500 1884.4292 10536.0712 6843.9186 93.5676 -81140.4460 422.1452 0.0000 0.0000 24597.9488 -36762.3655 312.5939 -61360.3143 -36587.1541 311.6249 -183.1016 -168.6524 349809.1573 4.0672 3.4944 PRESSURE: 44189000 -160.408 -127.065 137.803 -127.065 109.039 77.1001 137.803 77.1001 462.09 GPRESSURE: 44189000 40.7029 -51.8322 92.1584 -15.6369 -74.4236 155.265 125.303 56.6065 484.922 PRESSAVG: 44189000 -65.9786 4.53835 -15.9323 4.53835 90.3776 -9.35991 -15.9323 -9.35991 -32.4466 GPRESSAVG: 44189000 -67.366 4.52871 -15.7839 4.72948 90.416 -9.62143 -16.4471 -8.23362 -33.4713 TIMING: 44189000 CPU: 51035, 0.00927538/step Wall: 51035, 0.00927538/step, 14.972 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44189000 1877.2577 10554.6516 6920.0978 102.1510 -81497.4067 640.6005 0.0000 0.0000 24344.4753 -37058.1728 309.3728 -61402.6481 -36884.2971 310.8784 136.9067 150.4004 348283.3552 -2.6825 -3.4738 PRESSURE: 44189500 622.332 -15.7492 -105.904 -15.7492 247.918 -157.271 -105.904 -157.271 518.279 GPRESSURE: 44189500 722.25 -11.5942 108.035 -93.8919 200.671 -134.415 -37.1937 -181.688 502.934 PRESSAVG: 44189500 26.8123 20.9996 -44.6302 20.9996 5.09685 -15.1382 -44.6302 -15.1382 -15.4176 GPRESSAVG: 44189500 28.1983 20.4919 -45.7746 19.8215 5.65726 -14.5267 -43.4826 -15.7649 -15.9923 TIMING: 44189500 CPU: 51039.6, 0.00927913/step Wall: 51039.6, 0.00927913/step, 14.9768 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44189500 1871.0889 10437.0427 6804.4198 94.1244 -81363.6548 687.6977 0.0000 0.0000 24720.5613 -36748.7201 314.1521 -61469.2814 -36572.2015 311.5333 462.8427 475.2851 348574.5820 5.4972 5.9544 LDB: ============= START OF LOAD BALANCING ============== 51043.9 LDB: ============== END OF LOAD BALANCING =============== 51043.9 LDB: =============== DONE WITH MIGRATION ================ 51043.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51044.3 LDB: Largest compute 1338 load 0.041246 is 12.5% of average load 0.329387 LDB: Average compute 0.011241 is 3.4% of average load 0.329387 LDB: TIME 51044.3 LOAD: AVG 0.329387 MAX 0.350139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 51044.3 LOAD: AVG 0.329387 MAX 0.350139 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 51044.3 LOAD: AVG 0.329387 MAX 0.347217 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 51044.3 LDB: =============== DONE WITH MIGRATION ================ 51044.3 Info: useSync: 1 useProxySync: 0 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 -108.236 144.503 -372.492 144.503 -92.4593 -51.4057 -372.492 -51.4057 -141.421 GPRESSURE: 44190000 -198.459 163.574 -391.651 232.756 -23.9673 -46.526 -378.494 53.3041 39.5609 PRESSAVG: 44190000 53.9413 -12.4284 37.7567 -12.4284 -22.6025 -15.6695 37.7567 -15.6695 -2.68832 GPRESSAVG: 44190000 52.9862 -9.09438 37.7284 -12.314 -22.3029 -16.1221 37.8661 -16.3152 -3.23672 TIMING: 44190000 CPU: 51044.3, 0.00931353/step Wall: 51044.3, 0.00931352/step, 15.031 hours remaining, 3907.785156 MB of memory 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 1904.9473 10443.5189 6896.9528 88.4676 -81285.4502 443.6974 0.0000 0.0000 24607.1473 -36900.7189 312.7108 -61507.8661 -36729.4738 311.3624 -114.0388 -60.9552 350206.8395 9.5502 9.1489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44190000 PRESSURE: 44190500 -136.096 -121.491 125.712 -121.491 -110.497 164.526 125.712 164.526 154.605 GPRESSURE: 44190500 -60.5474 22.3154 305.661 -35.925 -180.38 203.471 -122.837 317.758 194.256 PRESSAVG: 44190500 -63.5657 14.332 -31.2639 14.332 28.4168 12.2375 -31.2639 12.2375 -24.6264 GPRESSAVG: 44190500 -61.8424 15.9382 -31.2875 13.9551 26.7867 12.9806 -31.1729 11.7381 -23.7996 TIMING: 44190500 CPU: 51048.9, 0.00925095/step Wall: 51048.9, 0.00925096/step, 14.9287 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44190500 1908.2600 10480.5156 6902.8757 98.1020 -81366.4303 574.9886 0.0000 0.0000 24609.9568 -36791.7317 312.7465 -61401.6885 -36603.3217 311.3324 -30.6626 -15.5572 349924.5122 -19.9251 -19.6184 PRESSURE: 44191000 -301.178 -171.748 -102.89 -171.748 124.499 45.8422 -102.89 45.8422 308.196 GPRESSURE: 44191000 -208.997 -74.5712 -202.652 -111.348 240.539 68.3744 -205.865 111.03 220.814 PRESSAVG: 44191000 23.4753 53.3637 -51.5568 53.3637 -13.555 -77.686 -51.5568 -77.686 -12.2614 GPRESSAVG: 44191000 23.1398 49.2623 -50.4066 54.3694 -11.2846 -79.2478 -48.5631 -77.9109 -11.168 TIMING: 44191000 CPU: 51053.6, 0.00930162/step Wall: 51053.6, 0.00930162/step, 15.0092 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44191000 1952.1147 10513.3051 6927.0573 74.5090 -81418.8161 649.6217 0.0000 0.0000 24328.8030 -36973.4054 309.1736 -61302.2084 -36805.4294 311.3925 43.8390 84.1185 349456.6879 -0.7804 0.2291 LDB: ============= START OF LOAD BALANCING ============== 51058.8 LDB: ============== END OF LOAD BALANCING =============== 51058.8 LDB: =============== DONE WITH MIGRATION ================ 51058.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51059.2 LDB: Largest compute 3083 load 0.043212 is 13.2% of average load 0.328588 LDB: Average compute 0.011226 is 3.4% of average load 0.328588 LDB: TIME 51059.2 LOAD: AVG 0.328588 MAX 0.35318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 51059.2 LOAD: AVG 0.328588 MAX 0.35318 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 51059.2 LOAD: AVG 0.328588 MAX 0.346111 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 51059.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51059.2 PRESSURE: 44191500 -609.184 -146.891 78.8476 -146.891 -352.013 -121.325 78.8476 -121.325 -548.932 GPRESSURE: 44191500 -501.186 -275.005 176.691 -49.9183 -540.776 -165.875 -31.6318 -172.082 -469.767 PRESSAVG: 44191500 -115.344 -20.9182 21.9862 -20.9182 42.5076 -54.262 21.9862 -54.262 -44.1756 GPRESSAVG: 44191500 -113.087 -19.1712 23.1227 -23.1224 41.2192 -55.1917 20.9996 -52.3599 -46.3798 TIMING: 44191500 CPU: 51058.2, 0.00927006/step Wall: 51058.2, 0.00927006/step, 14.957 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44191500 1886.0930 10519.7592 6833.8451 87.5761 -81425.6652 493.9240 0.0000 0.0000 24347.9964 -37256.4715 309.4175 -61604.4679 -37089.9581 310.0081 -503.3762 -503.9097 351704.9512 -39.0039 -39.4159 PRESSURE: 44192000 -335.196 24.4903 -10.7881 24.4903 -237.988 55.5562 -10.7881 55.5562 -24.1365 GPRESSURE: 44192000 -321.185 137.766 -37.7772 -105.577 -238.618 67.7028 -1.13806 -123.699 10.2422 PRESSAVG: 44192000 58.6237 -25.3637 -41.9683 -25.3637 -24.7564 -31.8899 -41.9683 -31.8899 22.0207 GPRESSAVG: 44192000 58.0097 -25.5833 -44.1473 -23.5473 -23.9755 -30.442 -42.5434 -33.6121 20.5439 TIMING: 44192000 CPU: 51062.8, 0.00924355/step Wall: 51062.8, 0.00924355/step, 14.9129 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44192000 1917.1777 10370.7064 6871.9410 96.2736 -81555.5971 654.0150 0.0000 0.0000 24492.3660 -37153.1173 311.2522 -61645.4833 -36970.7970 309.7614 -199.1067 -183.1868 350309.2128 18.6293 18.1927 PRESSURE: 44192500 381.402 -31.3792 -230.055 -31.3792 108.023 203.734 -230.055 203.734 103.157 GPRESSURE: 44192500 376.679 108.964 -99.2717 60.9059 189.243 241.846 -70.5368 41.8589 140.539 PRESSAVG: 44192500 -38.9632 -30.5355 -37.2018 -30.5355 21.0686 -24.193 -37.2018 -24.193 15.0705 GPRESSAVG: 44192500 -39.4835 -31.1806 -37.0438 -29.4271 23.1898 -24.5055 -37.2174 -23.4059 14.6216 TIMING: 44192500 CPU: 51067.4, 0.00923549/step Wall: 51067.4, 0.00923549/step, 14.8986 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44192500 1895.9829 10394.9122 6824.2150 83.9021 -81410.7139 735.0444 0.0000 0.0000 24474.2673 -37002.3900 311.0222 -61476.6573 -36826.6155 309.7484 197.5270 235.4872 351297.2964 -0.9414 -0.5574 LDB: ============= START OF LOAD BALANCING ============== 51073.6 LDB: ============== END OF LOAD BALANCING =============== 51073.6 LDB: =============== DONE WITH MIGRATION ================ 51073.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51074 LDB: Largest compute 3084 load 0.041360 is 12.5% of average load 0.329597 LDB: Average compute 0.011219 is 3.4% of average load 0.329597 LDB: TIME 51074 LOAD: AVG 0.329597 MAX 0.358086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 51074 LOAD: AVG 0.329597 MAX 0.358086 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 51074 LOAD: AVG 0.329597 MAX 0.347481 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 51074 LDB: =============== DONE WITH MIGRATION ================ 51074 Info: useSync: 1 useProxySync: 0 PRESSURE: 44193000 -47.3726 -564.479 -192.413 -564.479 -693.377 28.252 -192.413 28.252 -352.033 GPRESSURE: 44193000 -65.0993 -474.82 -269.011 -585.435 -547.091 -8.70624 -130.227 -3.27113 -393.254 PRESSAVG: 44193000 -32.577 -77.314 0.878435 -77.314 14.9088 -28.6424 0.878435 -28.6424 -10.7714 GPRESSAVG: 44193000 -32.1711 -78.6052 1.73911 -76.5964 15.3119 -26.1809 1.34618 -29.1869 -9.82248 TIMING: 44193000 CPU: 51072.1, 0.00930718/step Wall: 51072.1, 0.00930718/step, 15.013 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44193000 1924.9090 10313.7786 6863.1069 83.4575 -81353.0149 615.6638 0.0000 0.0000 24303.3190 -37248.7800 308.8497 -61552.0991 -37065.2123 311.0611 -364.2609 -335.1479 351030.1297 -9.4798 -8.8939 PRESSURE: 44193500 -142.627 -17.4994 -152.565 -17.4994 270.775 55.2967 -152.565 55.2967 391.893 GPRESSURE: 44193500 86.7881 48.3945 -79.1963 -58.932 116.954 17.4047 -188.833 -27.8752 289.915 PRESSAVG: 44193500 9.88636 -20.1356 17.8444 -20.1356 -38.5486 -22.9695 17.8444 -22.9695 37.8174 GPRESSAVG: 44193500 10.8693 -19.7528 17.3376 -21.2498 -38.0427 -24.2641 16.2844 -22.4857 36.7235 TIMING: 44193500 CPU: 51076.7, 0.00921056/step Wall: 51076.7, 0.00921056/step, 14.8559 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44193500 1870.4196 10390.8135 6823.9347 95.4280 -81420.5339 535.9267 0.0000 0.0000 24337.5767 -37366.4347 309.2851 -61704.0114 -37195.7861 308.9700 173.3466 164.5526 349201.5663 3.0517 3.1834 PRESSURE: 44194000 147.124 391.773 -218.544 391.773 493.321 50.5739 -218.544 50.5739 150.613 GPRESSURE: 44194000 149.952 164.453 -148.104 404.01 367.597 142.813 -41.0093 -107.584 332.786 PRESSAVG: 44194000 -60.5453 39.0255 37.0327 39.0255 -0.0696983 -62.359 37.0327 -62.359 24.184 GPRESSAVG: 44194000 -61.6419 35.8008 37.4595 39.3522 1.17201 -63.4578 37.7175 -62.4195 22.7065 TIMING: 44194000 CPU: 51081.3, 0.00924732/step Wall: 51081.3, 0.00924732/step, 14.9139 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44194000 1825.3632 10477.6722 6867.6079 96.8306 -81409.5841 580.1757 0.0000 0.0000 24503.9362 -37057.9982 311.3992 -61561.9344 -36879.5529 308.8036 263.6863 283.4451 351647.0272 -12.1437 -12.5878 PRESSURE: 44194500 267.113 -259.948 -188.94 -259.948 268.603 -205.189 -188.94 -205.189 253.276 GPRESSURE: 44194500 145.544 -195.796 -224.001 -142.869 476.963 -213.825 -242.307 -233.592 214.715 PRESSAVG: 44194500 -50.707 46.2801 4.47797 46.2801 59.6767 9.51528 4.47797 9.51528 2.86004 GPRESSAVG: 44194500 -50.339 47.9944 3.67878 46.1673 59.4426 10.7477 3.03271 8.9641 4.17844 TIMING: 44194500 CPU: 51085.9, 0.00924414/step Wall: 51085.9, 0.00924414/step, 14.9075 hours remaining, 3907.785156 MB of memory in use. ENERGY: 44194500 1915.2763 10380.2618 6851.3613 83.9773 -81332.8070 550.7152 0.0000 0.0000 24366.4249 -37184.7902 309.6517 -61551.2151 -37008.9621 309.2990 262.9973 279.0738 348839.2030 3.9432 4.4274 LDB: ============= START OF LOAD BALANCING ============== 51088.4 LDB: ============== END OF LOAD BALANCING =============== 51088.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51088.4 LDB: ============= START OF LOAD BALANCING ============== 51088.8 LDB: Largest compute 3084 load 0.042849 is 13.0% of average load 0.330242 LDB: Average compute 0.011265 is 3.4% of average load 0.330242 LDB: TIME 51088.8 LOAD: AVG 0.330242 MAX 0.353864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.79 MB LDB: TIME 51088.8 LOAD: AVG 0.330242 MAX 0.353864 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: TIME 51088.8 LOAD: AVG 0.330242 MAX 0.34774 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.79 MB LDB: ============== END OF LOAD BALANCING =============== 51088.8 LDB: =============== DONE WITH MIGRATION ================ 51088.8 Info: useSync: 1 useProxySync: 0 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 298.348 -25.8687 -18.9112 -25.8687 419.528 -176.903 -18.9112 -176.903 225.328 GPRESSURE: 44195000 228.541 154.193 -46.3713 -118.034 530.834 -127.991 -43.4114 -51.1858 267.207 PRESSAVG: 44195000 -57.3607 7.5682 22.8321 7.5682 59.9317 -50.6468 22.8321 -50.6468 -17.0144 GPRESSAVG: 44195000 -57.8144 8.00356 23.3997 7.25951 60.1522 -49.319 23.2098 -51.7333 -15.8368 TIMING: 44195000 CPU: 51090.6, 0.0093264/step Wall: 51090.6, 0.0093264/step, 15.0388 hours remaining, 3907.921875 MB of memory 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 1925.0094 10435.1547 6866.1293 92.4618 -81735.5276 698.6213 0.0000 0.0000 24485.2400 -37232.9111 311.1616 -61718.1511 -37045.3996 310.4630 314.4012 342.1938 349736.9118 -4.8145 -4.4997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44195000 PRESSURE: 44195500 -4.88681 -234.716 -341.37 -234.716 -60.7713 -352.021 -341.37 -352.021 161.893 GPRESSURE: 44195500 127.048 -150.673 -191.126 -200.968 -100.378 -397.213 -240.673 -460.235 183.498 PRESSAVG: 44195500 -57.4248 12.3824 -28.4585 12.3824 42.0465 4.69281 -28.4585 4.69281 -2.4042 GPRESSAVG: 44195500 -56.4772 10.9319 -27.8213 13.4338 39.9573 5.0041 -30.5068 4.22136 -1.50196 TIMING: 44195500 CPU: 51095.2, 0.00925848/step Wall: 51095.2, 0.00925849/step, 14.928 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44195500 1957.3427 10380.7472 6884.5972 95.2447 -81523.0556 695.4508 0.0000 0.0000 24358.6558 -37151.0171 309.5530 -61509.6729 -36976.0371 309.9100 32.0783 70.0561 349086.2249 -5.9275 -6.0073 PRESSURE: 44196000 290.165 -53.0306 -109.369 -53.0306 331.027 -97.4155 -109.369 -97.4155 -582.423 GPRESSURE: 44196000 379.884 -29.0667 140.581 -97.9984 197.896 -66.1955 0.391934 -208.374 -407.604 PRESSAVG: 44196000 -7.78187 -17.6953 -16.339 -17.6953 31.9315 -9.90368 -16.339 -9.90368 27.4635 GPRESSAVG: 44196000 -6.62266 -16.8396 -15.8248 -19.4012 33.8799 -9.81848 -16.777 -7.90868 27.6836 TIMING: 44196000 CPU: 51099.9, 0.00928059/step Wall: 51099.9, 0.00928059/step, 14.9624 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44196000 1914.8105 10545.3879 6840.2547 93.0090 -81615.5118 738.2622 0.0000 0.0000 24407.2580 -37076.5296 310.1706 -61483.7875 -36903.2238 310.8117 12.9228 56.7253 349960.5239 17.2044 18.3136 LDB: ============= START OF LOAD BALANCING ============== 51103.3 LDB: ============== END OF LOAD BALANCING =============== 51103.3 LDB: =============== DONE WITH MIGRATION ================ 51103.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51103.6 LDB: Largest compute 1118 load 0.042917 is 13.0% of average load 0.329185 LDB: Average compute 0.011240 is 3.4% of average load 0.329185 LDB: TIME 51103.6 LOAD: AVG 0.329185 MAX 0.354626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51103.6 LOAD: AVG 0.329185 MAX 0.354626 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51103.6 LOAD: AVG 0.329185 MAX 0.346909 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51103.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51103.7 PRESSURE: 44196500 -34.0631 212.133 -479.941 212.133 100.765 -58.0321 -479.941 -58.0321 276.371 GPRESSURE: 44196500 -139.643 273.32 -492.782 157.512 178.613 -92.9654 -324.716 -81.6612 378.517 PRESSAVG: 44196500 -33.0083 -24.1484 -9.08707 -24.1484 78.179 -7.64426 -9.08707 -7.64426 -12.1556 GPRESSAVG: 44196500 -34.0753 -26.4844 -8.33809 -24.3933 78.4527 -8.29954 -9.69995 -6.76098 -11.8615 TIMING: 44196500 CPU: 51104.5, 0.00928763/step Wall: 51104.5, 0.00928763/step, 14.9724 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44196500 1902.9609 10543.7863 6814.1425 86.5343 -81606.5101 689.5446 0.0000 0.0000 24255.9730 -37313.5685 308.2481 -61569.5415 -37142.8575 310.6940 114.3577 139.1625 349523.1868 11.0050 10.8386 PRESSURE: 44197000 149.312 119.617 -46.9544 119.617 7.99293 -148.797 -46.9544 -148.797 -56.8595 GPRESSURE: 44197000 248.596 262.396 -40.9583 156.1 141.654 -23.0899 -126.344 -228.652 -204.698 PRESSAVG: 44197000 -91.7365 -3.55435 -73.6555 -3.55435 63.0633 8.44067 -73.6555 8.44067 -4.05147 GPRESSAVG: 44197000 -90.3379 -4.01969 -74.4704 -1.60803 63.9172 10.0553 -73.9577 6.80141 -4.42282 TIMING: 44197000 CPU: 51109.2, 0.0093296/step Wall: 51109.2, 0.0093296/step, 15.0388 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44197000 1881.4522 10544.3570 6890.3311 100.6942 -81418.4877 556.8470 0.0000 0.0000 24616.1979 -36828.6083 312.8258 -61444.8063 -36644.8127 310.1646 33.4818 61.8508 350394.6332 -10.9082 -10.2812 PRESSURE: 44197500 -115.935 49.6034 120.07 49.6034 213.134 -36.8201 120.07 -36.8201 -476.868 GPRESSURE: 44197500 18.3704 -105.598 84.4614 151.068 66.364 21.0328 115.406 -97.1465 -418.387 PRESSAVG: 44197500 -39.9654 -8.88333 -32.1908 -8.88333 39.8008 24.2227 -32.1908 24.2227 15.4025 GPRESSAVG: 44197500 -41.1593 -8.83314 -33.4589 -7.88092 38.5448 24.139 -31.5574 22.3788 17.1023 TIMING: 44197500 CPU: 51113.8, 0.00923937/step Wall: 51113.8, 0.00923937/step, 14.8921 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44197500 1900.1683 10524.0099 6833.1318 91.0510 -81421.0919 647.0648 0.0000 0.0000 24456.5211 -36969.1449 310.7967 -61425.6660 -36800.1744 311.0556 -126.5561 -111.2174 350272.2559 5.0793 4.8293 LDB: ============= START OF LOAD BALANCING ============== 51118.1 LDB: ============== END OF LOAD BALANCING =============== 51118.1 LDB: =============== DONE WITH MIGRATION ================ 51118.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51118.5 LDB: Largest compute 3084 load 0.043187 is 13.1% of average load 0.329080 LDB: Average compute 0.011212 is 3.4% of average load 0.329080 LDB: TIME 51118.5 LOAD: AVG 0.32908 MAX 0.355809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51118.5 LOAD: AVG 0.32908 MAX 0.355809 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51118.5 LOAD: AVG 0.32908 MAX 0.34649 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51118.5 LDB: =============== DONE WITH MIGRATION ================ 51118.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44198000 -103.449 -5.33225 88.4612 -5.33225 -151.574 -14.6228 88.4612 -14.6228 -190.842 GPRESSURE: 44198000 -28.4372 -69.3775 -156.038 90.7119 -117.849 -92.4314 75.797 93.2945 -242.009 PRESSAVG: 44198000 32.5072 22.3518 15.8519 22.3518 -13.8765 12.0795 15.8519 12.0795 -22.3449 GPRESSAVG: 44198000 32.7952 20.5449 16.9027 22.7103 -11.5894 12.8746 14.2894 14.1562 -23.4408 TIMING: 44198000 CPU: 51118.4, 0.00926938/step Wall: 51118.4, 0.00926938/step, 14.9392 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44198000 1923.4088 10555.7512 6790.7476 96.1642 -81324.2280 523.1942 0.0000 0.0000 24183.2602 -37251.7018 307.3240 -61434.9620 -37080.6145 309.9370 -148.6216 -129.4318 350760.9005 -1.2381 -0.7450 PRESSURE: 44198500 -342.945 -107.971 24.5471 -107.971 73.5276 207.603 24.5471 207.603 559.74 GPRESSURE: 44198500 -263.211 126.622 24.9391 7.71879 186.337 290.414 13.4233 11.6618 499.916 PRESSAVG: 44198500 -56.4454 45.3357 21.2776 45.3357 77.6161 30.5325 21.2776 30.5325 -2.19927 GPRESSAVG: 44198500 -55.2605 45.8622 20.6678 44.8619 77.5397 30.2945 21.5356 29.1797 -2.39557 TIMING: 44198500 CPU: 51123.1, 0.00928377/step Wall: 51123.1, 0.00928377/step, 14.9611 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44198500 1926.0312 10502.7595 6850.3292 84.3283 -81614.5254 670.6121 0.0000 0.0000 24390.7319 -37189.7333 309.9606 -61580.4652 -37019.7255 309.6902 96.7742 141.0139 350044.8810 6.3238 6.6279 PRESSURE: 44199000 511.715 -81.3123 -104.291 -81.3123 335.001 -96.8933 -104.291 -96.8933 639.533 GPRESSURE: 44199000 397.212 -48.8314 -81.7599 -35.0262 462.915 -1.61551 -217.085 -144.635 705.285 PRESSAVG: 44199000 -32.9126 76.8188 43.686 76.8188 -1.18777 46.7383 43.686 46.7383 1.85406 GPRESSAVG: 44199000 -31.1408 75.3401 43.7229 77.0767 0.0300766 43.7175 44.1289 45.9953 1.08848 TIMING: 44199000 CPU: 51127.7, 0.00930473/step Wall: 51127.7, 0.00930473/step, 14.9935 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44199000 1885.4071 10351.0909 6846.3214 91.5663 -81709.1471 735.4016 0.0000 0.0000 24455.4991 -37343.8606 310.7837 -61799.3598 -37172.0844 310.0828 495.4167 521.8040 349794.0403 -10.7488 -10.0074 LDB: ============= START OF LOAD BALANCING ============== 51133 LDB: ============== END OF LOAD BALANCING =============== 51133 LDB: =============== DONE WITH MIGRATION ================ 51133 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51133.3 LDB: Largest compute 3084 load 0.045926 is 14.0% of average load 0.328241 LDB: Average compute 0.011193 is 3.4% of average load 0.328241 LDB: TIME 51133.4 LOAD: AVG 0.328241 MAX 0.357096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51133.4 LOAD: AVG 0.328241 MAX 0.357096 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51133.4 LOAD: AVG 0.328241 MAX 0.345507 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51133.4 LDB: =============== DONE WITH MIGRATION ================ 51133.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44199500 141.133 -64.0938 330.112 -64.0938 74.7141 -347.198 330.112 -347.198 -940.228 GPRESSURE: 44199500 78.4789 -52.8296 221.539 -83.7694 -0.92848 -314.025 238.972 -53.2987 -805.348 PRESSAVG: 44199500 -29.8774 22.7302 -8.05032 22.7302 -22.1111 74.9763 -8.05032 74.9763 9.29554 GPRESSAVG: 44199500 -27.3698 22.071 -7.46201 22.7202 -22.6138 75.7105 -9.21006 75.8358 9.57943 TIMING: 44199500 CPU: 51132.4, 0.00931446/step Wall: 51132.4, 0.00931445/step, 15.0079 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44199500 1894.7231 10445.1446 6818.1420 97.1981 -81495.1753 635.3313 0.0000 0.0000 24269.3386 -37335.2976 308.4179 -61604.6362 -37154.8149 309.7074 -241.4603 -242.5993 350430.5449 -14.2310 -13.4680 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 -210.619 -36.8078 163.793 -36.8078 -118.159 23.1119 163.793 23.1119 363.983 GPRESSURE: 44200000 -297.345 -64.5164 140.192 -82.6395 40.6266 53.7461 52.8767 -84.8342 319.242 PRESSAVG: 44200000 25.1362 50.2444 36.6609 50.2444 3.09822 -37.7554 36.6609 -37.7554 -20.1119 GPRESSAVG: 44200000 24.9513 49.9995 36.5712 51.4683 4.74538 -38.5115 35.5196 -37.5618 -20.5818 TIMING: 44200000 CPU: 51137.1, 0.00933159/step Wall: 51137.1, 0.00933159/step, 15.0342 hours remaining, 3907.921875 MB of memory 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 1941.7197 10436.2446 6821.2995 88.8812 -81360.1623 706.6836 0.0000 0.0000 24287.9481 -37077.3857 308.6544 -61365.3338 -36903.7006 309.8675 11.7352 20.8411 351211.8354 2.7075 3.0383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44200000 PRESSURE: 44200500 243.739 -116.741 -289.786 -116.741 508.186 -159.204 -289.786 -159.204 74.4702 GPRESSURE: 44200500 296.794 -190.923 -325.196 -58.6061 586.88 -94.3544 -345.965 -103.521 -10.9818 PRESSAVG: 44200500 -47.0868 26.3265 13.8798 26.3265 30.4033 -27.1746 13.8798 -27.1746 -25.5702 GPRESSAVG: 44200500 -48.537 27.2263 11.432 26.607 30.4456 -26.0456 13.7895 -26.8424 -25.3968 TIMING: 44200500 CPU: 51141.7, 0.00928804/step Wall: 51141.7, 0.00928804/step, 14.9628 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44200500 1945.7319 10326.1992 6840.8827 91.6239 -81547.1215 749.8802 0.0000 0.0000 24586.4777 -37006.3259 312.4482 -61592.8036 -36818.7930 310.3633 275.4650 290.8975 350506.4845 -14.0846 -14.4960 LDB: ============= START OF LOAD BALANCING ============== 51147.9 LDB: ============== END OF LOAD BALANCING =============== 51147.9 LDB: =============== DONE WITH MIGRATION ================ 51147.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51148.2 LDB: Largest compute 732 load 0.043052 is 13.1% of average load 0.328789 LDB: Average compute 0.011220 is 3.4% of average load 0.328789 LDB: TIME 51148.2 LOAD: AVG 0.328789 MAX 0.368513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51148.2 LOAD: AVG 0.328789 MAX 0.368513 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51148.2 LOAD: AVG 0.328789 MAX 0.346398 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51148.2 LDB: =============== DONE WITH MIGRATION ================ 51148.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44201000 -151.63 26.6965 -36.1909 26.6965 -479.925 -135.619 -36.1909 -135.619 -47.1839 GPRESSURE: 44201000 -100.746 25.2653 -5.75495 -72.6083 -437.817 -97.2882 92.7824 -156.765 -76.581 PRESSAVG: 44201000 -22.6692 7.33884 14.6968 7.33884 74.079 31.0738 14.6968 31.0738 7.89144 GPRESSAVG: 44201000 -21.3717 6.20376 16.2568 7.52345 72.7468 29.4889 13.8669 30.2759 8.33564 TIMING: 44201000 CPU: 51146.3, 0.00927981/step Wall: 51146.3, 0.00927981/step, 14.9482 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44201000 1934.4404 10555.2042 6870.1137 103.3786 -81502.5371 562.3941 0.0000 0.0000 24487.7298 -36989.2763 311.1933 -61477.0061 -36815.6843 310.8516 -226.2462 -205.0480 351054.0399 19.7671 19.9036 PRESSURE: 44201500 -7.3789 113.295 167.34 113.295 -443.483 46.4917 167.34 46.4917 -99.7237 GPRESSURE: 44201500 -100.557 64.5371 284.789 99.2273 -500.4 -33.8914 237.601 42.8887 128.397 PRESSAVG: 44201500 -4.52491 -2.82959 39.196 -2.82959 55.1783 20.8937 39.196 20.8937 -4.06575 GPRESSAVG: 44201500 -5.29075 -3.68259 40.0351 -2.27747 53.3948 20.0179 39.2214 21.5304 -3.10323 TIMING: 44201500 CPU: 51151, 0.00931461/step Wall: 51151, 0.00931461/step, 15.003 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44201500 1888.3109 10501.7694 6888.2735 75.7947 -81206.1253 486.5823 0.0000 0.0000 24449.7992 -36915.5952 310.7112 -61365.3944 -36742.9127 310.6624 -183.5285 -157.5202 350974.4925 15.5292 15.0003 PRESSURE: 44202000 -17.9432 174.744 34.4328 174.744 53.1083 58.3421 34.4328 58.3421 201.328 GPRESSURE: 44202000 25.5939 111.405 107.27 276.97 113.246 -46.0938 8.90182 61.3637 128.965 PRESSAVG: 44202000 -17.8355 24.4315 -2.57735 24.4315 -28.0895 0.0408449 -2.57735 0.0408449 -13.5983 GPRESSAVG: 44202000 -17.0161 23.2101 -1.66778 22.1359 -26.5409 -1.56327 -3.39221 -0.645451 -14.8617 TIMING: 44202000 CPU: 51155.7, 0.00931576/step Wall: 51155.7, 0.00931576/step, 15.0035 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44202000 1896.2464 10388.2593 6867.5473 86.2288 -81536.0210 852.3606 0.0000 0.0000 24373.2554 -37072.1231 309.7385 -61445.3785 -36887.4151 310.1612 78.8309 89.2682 351095.9952 -19.8411 -19.4729 PRESSURE: 44202500 -446.764 116.819 -145.653 116.819 617.947 -28.573 -145.653 -28.573 -0.323015 GPRESSURE: 44202500 -396.903 -14.8401 -36.9381 64.4837 439.841 -48.5854 -22.3254 -105.528 171.805 PRESSAVG: 44202500 -44.8893 -3.02982 27.0533 -3.02982 73.3155 10.0934 27.0533 10.0934 29.7046 GPRESSAVG: 44202500 -45.5849 -1.83391 29.0071 -5.96694 70.6581 10.0393 27.8561 12.6972 31.5204 TIMING: 44202500 CPU: 51160.3, 0.00933685/step Wall: 51160.3, 0.00933685/step, 15.0362 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44202500 1912.6985 10367.7541 6832.9734 91.0278 -81486.4184 755.9300 0.0000 0.0000 24454.7676 -37071.2671 310.7744 -61526.0347 -36898.6008 310.3024 56.9532 71.5810 350370.0279 19.3770 18.8645 LDB: ============= START OF LOAD BALANCING ============== 51162.8 LDB: ============== END OF LOAD BALANCING =============== 51162.8 LDB: =============== DONE WITH MIGRATION ================ 51162.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51163.2 LDB: Largest compute 3083 load 0.043011 is 13.1% of average load 0.328568 LDB: Average compute 0.011192 is 3.4% of average load 0.328568 LDB: TIME 51163.2 LOAD: AVG 0.328568 MAX 0.356343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51163.2 LOAD: AVG 0.328568 MAX 0.356343 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51163.2 LOAD: AVG 0.328568 MAX 0.346071 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51163.2 LDB: =============== DONE WITH MIGRATION ================ 51163.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44203000 266.086 99.7085 22.5147 99.7085 193.612 17.8086 22.5147 17.8086 513.013 GPRESSURE: 44203000 347.345 -20.3059 -28.448 134.28 305.436 30 134.88 1.42622 420.397 PRESSAVG: 44203000 -60.6689 -9.53504 0.835682 -9.53504 27.0251 48.1746 0.835682 48.1746 -26.8631 GPRESSAVG: 44203000 -61.4911 -7.64202 0.78548 -7.59616 26.2748 50.1932 1.63563 47.6939 -28.3176 TIMING: 44203000 CPU: 51165, 0.00935016/step Wall: 51165, 0.00935016/step, 15.0564 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44203000 1868.0453 10449.2760 6837.5937 107.0520 -81567.6024 845.5477 0.0000 0.0000 24533.4685 -36926.6193 311.7745 -61460.0878 -36733.6343 310.0731 324.2370 357.7259 350596.8509 -20.1690 -21.1779 PRESSURE: 44203500 129.697 -151.335 -402.163 -151.335 -23.7315 -181.058 -402.163 -181.058 -142.821 GPRESSURE: 44203500 96.3401 -142.145 -327.4 -225.26 4.64298 -46.8902 -284.337 30.3311 -130.806 PRESSAVG: 44203500 -23.3688 12.548 14.4125 12.548 30.0579 14.8699 14.4125 14.8699 -0.0286238 GPRESSAVG: 44203500 -24.4499 12.4255 13.9409 10.6455 29.3322 14.7206 12.4352 16.6701 -0.215465 TIMING: 44203500 CPU: 51169.6, 0.00928427/step Wall: 51169.6, 0.00928427/step, 14.949 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44203500 1918.0808 10492.4616 6902.3728 84.7480 -81477.3240 694.3175 0.0000 0.0000 24503.7506 -36881.5928 311.3969 -61385.3434 -36691.0517 311.3436 -12.2852 -9.9409 351194.8480 2.2201 1.5556 PRESSURE: 44204000 76.9477 -82.7127 66.2925 -82.7127 384.081 92.514 66.2925 92.514 18.706 GPRESSURE: 44204000 209.915 -47.359 199.271 -139.628 382.574 21.3587 -124.857 -99.5242 -20.8501 PRESSAVG: 44204000 34.5535 -38.2394 -33.0159 -38.2394 -12.7935 45.3971 -33.0159 45.3971 5.70439 GPRESSAVG: 44204000 35.6232 -38.0146 -34.1874 -39.5254 -14.892 46.6089 -33.8973 44.5805 5.21555 TIMING: 44204000 CPU: 51174.3, 0.00924321/step Wall: 51174.3, 0.00924321/step, 14.8816 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44204000 1942.3572 10460.7112 6828.0365 84.0809 -81486.2788 808.7412 0.0000 0.0000 24408.0900 -36954.2618 310.1812 -61362.3518 -36771.6391 311.4673 159.9115 190.5463 351278.6985 9.1548 8.6489 LDB: ============= START OF LOAD BALANCING ============== 51177.6 LDB: ============== END OF LOAD BALANCING =============== 51177.6 LDB: =============== DONE WITH MIGRATION ================ 51177.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51178 LDB: Largest compute 732 load 0.042256 is 12.8% of average load 0.329370 LDB: Average compute 0.011245 is 3.4% of average load 0.329370 LDB: TIME 51178 LOAD: AVG 0.32937 MAX 0.361509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51178 LOAD: AVG 0.32937 MAX 0.361509 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51178 LOAD: AVG 0.32937 MAX 0.347103 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51178 LDB: =============== DONE WITH MIGRATION ================ 51178 Info: useSync: 1 useProxySync: 0 PRESSURE: 44204500 -84.8721 100.769 -192.931 100.769 -193.401 105.012 -192.931 105.012 -334.573 GPRESSURE: 44204500 -143.271 70.768 -128.22 47.049 -182.829 307.287 27.6188 139.892 -251.822 PRESSAVG: 44204500 6.32276 -11.328 -15.582 -11.328 -0.837176 22.5629 -15.582 22.5629 23.0713 GPRESSAVG: 44204500 6.65554 -11.8742 -16.893 -9.899 -1.40273 21.9722 -14.9246 21.1501 22.5801 TIMING: 44204500 CPU: 51178.9, 0.00929736/step Wall: 51178.9, 0.00929736/step, 14.9675 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44204500 1943.5309 10547.6900 6894.5058 78.7458 -81652.1911 706.7467 0.0000 0.0000 24415.8999 -37065.0719 310.2804 -61480.9718 -36884.0608 311.3852 -204.2819 -192.6408 349083.5338 9.5190 9.2776 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 22.2946 -166.997 51.0754 -166.997 10.3696 155.453 51.0754 155.453 96.4358 GPRESSURE: 44205000 20.2451 -256.05 56.9302 -259.638 148.606 101.675 -16.227 315.557 61.8401 PRESSAVG: 44205000 76.3311 48.3094 -41.3575 48.3094 -59.5406 71.9935 -41.3575 71.9935 -11.3392 GPRESSAVG: 44205000 74.9211 48.68 -40.0423 47.9573 -60.8888 68.8229 -40.6196 70.7175 -10.7108 TIMING: 44205000 CPU: 51183.6, 0.00936012/step Wall: 51183.6, 0.00936012/step, 15.0672 hours remaining, 3907.921875 MB of memory 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 1858.7230 10423.6537 6812.4698 86.4076 -81390.5605 659.5133 0.0000 0.0000 24476.5246 -37073.2687 311.0509 -61549.7933 -36892.6910 310.0105 43.0334 76.8970 349863.8104 1.8171 1.1072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44205000 PRESSURE: 44205500 81.4966 -6.82956 -11.2356 -6.82956 -710.171 337.946 -11.2356 337.946 -135.414 GPRESSURE: 44205500 6.2263 91.5556 40.6631 -29.6994 -580.193 480.937 -115.825 336.891 -106.05 PRESSAVG: 44205500 44.8492 -12.2983 30.6574 -12.2983 -66.4591 -2.03487 30.6574 -2.03487 -7.37768 GPRESSAVG: 44205500 43.9795 -12.1914 30.9655 -10.5352 -65.54 -0.367168 31.3928 0.595741 -8.0529 TIMING: 44205500 CPU: 51188.3, 0.00933665/step Wall: 51188.3, 0.00933665/step, 15.0281 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44205500 1969.8599 10477.9870 6849.9570 85.0943 -81312.0562 434.9502 0.0000 0.0000 24480.5313 -37013.6766 311.1018 -61494.2079 -36836.4807 310.1291 -254.6963 -226.6720 349987.7157 -9.6625 -9.8711 LDB: ============= START OF LOAD BALANCING ============== 51192.6 LDB: ============== END OF LOAD BALANCING =============== 51192.6 LDB: =============== DONE WITH MIGRATION ================ 51192.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51193 LDB: Largest compute 3084 load 0.046051 is 14.0% of average load 0.329509 LDB: Average compute 0.011232 is 3.4% of average load 0.329509 LDB: TIME 51193 LOAD: AVG 0.329509 MAX 0.355893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51193 LOAD: AVG 0.329509 MAX 0.355893 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51193 LOAD: AVG 0.329509 MAX 0.347137 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51193 LDB: =============== DONE WITH MIGRATION ================ 51193 Info: useSync: 1 useProxySync: 0 PRESSURE: 44206000 -60.7595 -144.375 79.8769 -144.375 48.1079 408.651 79.8769 408.651 385.563 GPRESSURE: 44206000 -0.517876 -111.235 88.4746 -199.843 82.661 415.603 -115.825 355.987 321.727 PRESSAVG: 44206000 36.8535 -3.42566 -25.1063 -3.42566 9.29697 15.2041 -25.1063 15.2041 -7.02369 GPRESSAVG: 44206000 36.7018 -3.20654 -26.6514 -3.81962 9.86798 15.2161 -22.9794 14.9435 -7.28157 TIMING: 44206000 CPU: 51192.9, 0.00932634/step Wall: 51192.9, 0.00932634/step, 15.0102 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44206000 1899.6517 10482.4597 6870.0371 86.3546 -81517.0853 539.7328 0.0000 0.0000 24656.0263 -36982.8232 313.3320 -61638.8495 -36791.9264 311.0821 124.3039 134.6234 349555.1931 13.0422 13.0961 PRESSURE: 44206500 111.884 -19.8667 -127.493 -19.8667 25.7853 -210.329 -127.493 -210.329 368.788 GPRESSURE: 44206500 148.937 -129.487 -54.0464 72.1849 47.6917 -99.9867 37.7821 -217.316 378.014 PRESSAVG: 44206500 67.7275 -3.85326 10.6991 -3.85326 -50.7898 10.9026 10.6991 10.9026 -10.666 GPRESSAVG: 44206500 67.4592 -4.33712 11.2395 -2.46797 -51.0897 9.84859 9.23804 11.8496 -9.45372 TIMING: 44206500 CPU: 51197.6, 0.00929419/step Wall: 51197.6, 0.00929419/step, 14.9572 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44206500 1935.6637 10545.9670 6849.0044 97.2846 -81224.0939 647.7024 0.0000 0.0000 24460.5680 -36687.9039 310.8481 -61148.4719 -36516.1546 311.1734 168.8192 191.5476 350896.6441 2.0906 2.3053 PRESSURE: 44207000 -46.838 -241.675 -488.319 -241.675 -219.253 -237.372 -488.319 -237.372 -436.02 GPRESSURE: 44207000 -25.5984 -281.724 -529.86 -171.02 -194.372 -145.795 -531.638 -90.5488 -398.945 PRESSAVG: 44207000 17.1997 22.7325 -35.9299 22.7325 -3.98405 -46.0377 -35.9299 -46.0377 8.26655 GPRESSAVG: 44207000 18.8567 21.9571 -37.1958 21.2125 -4.41873 -45.3155 -36.0021 -46.502 6.32733 TIMING: 44207000 CPU: 51202.2, 0.00927525/step Wall: 51202.2, 0.00927525/step, 14.9254 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44207000 1904.6750 10398.3704 6846.1449 93.5011 -81342.3685 510.2599 0.0000 0.0000 24537.8958 -37051.5214 311.8308 -61589.4171 -36858.3678 311.0625 -234.0371 -206.3048 350120.9751 7.1607 6.9218 LDB: ============= START OF LOAD BALANCING ============== 51207.5 LDB: ============== END OF LOAD BALANCING =============== 51207.5 LDB: =============== DONE WITH MIGRATION ================ 51207.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51207.8 LDB: Largest compute 454 load 0.045077 is 13.7% of average load 0.329217 LDB: Average compute 0.011237 is 3.4% of average load 0.329217 LDB: TIME 51207.8 LOAD: AVG 0.329217 MAX 0.358593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51207.8 LOAD: AVG 0.329217 MAX 0.358593 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51207.8 LOAD: AVG 0.329217 MAX 0.347107 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51207.8 LDB: =============== DONE WITH MIGRATION ================ 51207.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44207500 197.264 -21.5902 159.176 -21.5902 159.943 -107.092 159.176 -107.092 -47.4458 GPRESSURE: 44207500 102.998 13.9558 182.357 -221.838 259.591 -204.941 115.419 -154.722 14.9266 PRESSAVG: 44207500 34.0012 -41.6935 -32.8802 -41.6935 4.87947 -38.2011 -32.8802 -38.2011 -0.215946 GPRESSAVG: 44207500 33.323 -43.1681 -31.5146 -40.0174 4.00724 -37.6826 -29.3031 -38.4306 0.201702 TIMING: 44207500 CPU: 51206.9, 0.00930527/step Wall: 51206.9, 0.00930527/step, 14.9724 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44207500 1892.7900 10386.9822 6880.3639 83.9628 -81511.8503 767.2938 0.0000 0.0000 24580.6429 -36919.8146 312.3740 -61500.4576 -36740.1940 311.3860 103.2538 125.8386 349657.7208 12.8883 12.5107 PRESSURE: 44208000 347.036 154.694 82.1307 154.694 95.6447 -142.497 82.1307 -142.497 -670.746 GPRESSURE: 44208000 180.533 12.3034 166.803 109.236 211.845 -291.382 -86.3904 -191.287 -500.029 PRESSAVG: 44208000 -13.4584 52.2166 -70.1803 52.2166 6.05342 -19.1235 -70.1803 -19.1235 8.18637 GPRESSAVG: 44208000 -14.0685 50.9805 -69.529 51.7803 6.76474 -21.5945 -71.1714 -17.2101 8.00368 TIMING: 44208000 CPU: 51211.5, 0.00923558/step Wall: 51211.5, 0.00923558/step, 14.859 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44208000 1901.1836 10451.0315 6864.6160 88.1386 -81881.0378 777.2267 0.0000 0.0000 24554.7900 -37244.0514 312.0455 -61798.8414 -37073.9181 310.5331 -76.0217 -35.8837 349397.4273 0.2605 0.2333 PRESSURE: 44208500 -177.452 -218.67 -146.684 -218.67 429.108 151.779 -146.684 151.779 -159.382 GPRESSURE: 44208500 -72.1878 -128.019 -25.278 -147.753 297.084 87.855 -119.97 192.445 -92.16 PRESSAVG: 44208500 0.406629 -10.1861 -19.4688 -10.1861 62.1232 -2.81759 -19.4688 -2.81759 0.350126 GPRESSAVG: 44208500 1.16607 -8.84196 -19.8015 -10.7252 61.509 -5.28053 -20.4948 -3.53633 0.267781 TIMING: 44208500 CPU: 51216.1, 0.00926691/step Wall: 51216.1, 0.00926691/step, 14.9081 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44208500 1831.8346 10447.0057 6860.4139 97.2273 -81347.5549 513.8992 0.0000 0.0000 24432.9427 -37164.2314 310.4970 -61597.1741 -36979.4345 309.8455 30.7580 44.2455 349745.6231 20.9600 20.9810 LDB: ============= START OF LOAD BALANCING ============== 51222.3 LDB: ============== END OF LOAD BALANCING =============== 51222.3 LDB: =============== DONE WITH MIGRATION ================ 51222.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51222.7 LDB: Largest compute 732 load 0.045564 is 13.9% of average load 0.327714 LDB: Average compute 0.011225 is 3.4% of average load 0.327714 LDB: TIME 51222.7 LOAD: AVG 0.327714 MAX 0.354158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51222.7 LOAD: AVG 0.327714 MAX 0.354158 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51222.7 LOAD: AVG 0.327714 MAX 0.345489 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51222.7 LDB: =============== DONE WITH MIGRATION ================ 51222.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44209000 -55.0754 -132.883 -84.6044 -132.883 -386.348 -158.078 -84.6044 -158.078 213.812 GPRESSURE: 44209000 -69.772 -96.5695 -177.451 -164.91 -304.081 62.3431 -47.8147 -189.111 124.034 PRESSAVG: 44209000 -40.9381 19.1643 -1.5433 19.1643 -59.6731 -44.4661 -1.5433 -44.4661 -0.924088 GPRESSAVG: 44209000 -42.3947 21.7006 0.0498844 17.8315 -59.2476 -43.4115 -2.53199 -45.8518 0.571599 TIMING: 44209000 CPU: 51220.8, 0.0092939/step Wall: 51220.8, 0.0092939/step, 14.9503 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44209000 1865.8171 10495.4856 6919.5784 85.5649 -81251.8314 531.4270 0.0000 0.0000 24362.0687 -36991.8896 309.5963 -61353.9583 -36811.5207 310.7520 -75.8702 -83.2731 351292.6603 -33.8451 -33.6902 PRESSURE: 44209500 -161.578 -97.2029 -53.8214 -97.2029 -148.792 -30.9372 -53.8214 -30.9372 -20.2949 GPRESSURE: 44209500 -42.4193 13.1115 -158.163 139.237 -125.843 29.2873 -161.574 -36.7774 -97.9083 PRESSAVG: 44209500 -20.2725 20.0993 34.9059 20.0993 3.67165 21.495 34.9059 21.495 -3.40976 GPRESSAVG: 44209500 -19.7514 20.3364 33.4106 21.3642 2.42284 20.5972 33.9639 19.4785 -4.89465 TIMING: 44209500 CPU: 51225.4, 0.00922943/step Wall: 51225.4, 0.00922943/step, 14.8453 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44209500 1913.0113 10423.8141 6856.1241 85.9435 -81453.9190 609.4164 0.0000 0.0000 24392.0061 -37173.6035 309.9768 -61565.6096 -36992.7953 310.8055 -110.2219 -88.7235 349508.1237 -6.6702 -7.4077 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 167.657 34.1337 26.0733 34.1337 -152.45 70.3561 26.0733 70.3561 -568.218 GPRESSURE: 44210000 -43.8832 115.715 13.8948 286.891 -90.1097 -28.4487 -82.7797 163.211 -414.568 PRESSAVG: 44210000 -31.0193 44.0797 -18.9271 44.0797 70.8552 -20.8386 -18.9271 -20.8386 12.3938 GPRESSAVG: 44210000 -30.8085 43.952 -17.7579 44.6719 73.1631 -21.7054 -18.8869 -19.977 13.1618 TIMING: 44210000 CPU: 51230, 0.00930243/step Wall: 51230, 0.00930243/step, 14.9614 hours remaining, 3907.921875 MB of memory 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 1849.5706 10343.4837 6831.2628 83.0508 -81246.2176 465.5812 0.0000 0.0000 24422.1943 -37251.0743 310.3604 -61673.2685 -37065.2080 310.4376 -184.3370 -182.8537 350002.5500 17.4099 18.5055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44210000 PRESSURE: 44210500 -349.992 348.772 -23.9632 348.772 83.6853 237.033 -23.9632 237.033 459.334 GPRESSURE: 44210500 -299.22 173.968 -45.4617 235.707 130.673 336.308 -25.8248 295.131 402.131 PRESSAVG: 44210500 -16.8313 37.4764 56.1772 37.4764 -13.314 15.9448 56.1772 15.9448 6.32061 GPRESSAVG: 44210500 -14.3592 37.7848 57.2214 34.3106 -14.3282 15.4661 57.1856 15.5735 5.54579 TIMING: 44210500 CPU: 51234.7, 0.00929232/step Wall: 51234.7, 0.00929232/step, 14.9439 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44210500 1937.2375 10469.2500 6813.2473 88.6224 -81385.3050 621.8038 0.0000 0.0000 24387.9729 -37067.1712 309.9255 -61455.1441 -36890.2993 310.0112 64.3424 77.8614 349745.6182 -7.9416 -7.7139 LDB: ============= START OF LOAD BALANCING ============== 51237.1 LDB: ============== END OF LOAD BALANCING =============== 51237.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51237.1 LDB: ============= START OF LOAD BALANCING ============== 51237.5 LDB: Largest compute 732 load 0.043103 is 13.1% of average load 0.328909 LDB: Average compute 0.011228 is 3.4% of average load 0.328909 LDB: TIME 51237.5 LOAD: AVG 0.328909 MAX 0.354642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51237.5 LOAD: AVG 0.328909 MAX 0.354642 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51237.5 LOAD: AVG 0.328909 MAX 0.346749 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51237.5 LDB: =============== DONE WITH MIGRATION ================ 51237.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44211000 -477.877 -54.4201 229.265 -54.4201 -849.76 403.049 229.265 403.049 235.544 GPRESSURE: 44211000 -426.338 203.836 332.689 38.6139 -661.988 421.362 154.296 468.266 186.716 PRESSAVG: 44211000 -8.74777 42.5782 29.1538 42.5782 38.4498 27.363 29.1538 27.363 -11.1936 GPRESSAVG: 44211000 -8.15144 42.0971 28.7357 45.2446 38.9113 27.5849 29.6656 26.3632 -10.9274 TIMING: 44211000 CPU: 51239.3, 0.0092936/step Wall: 51239.3, 0.0092936/step, 14.9446 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44211000 1902.3464 10463.6270 6860.6180 92.9874 -81598.1516 612.4023 0.0000 0.0000 24623.0805 -37043.0899 312.9133 -61666.1704 -36849.0767 311.1196 -364.0312 -300.5364 349123.0398 6.1695 6.6108 PRESSURE: 44211500 20.4524 -112.034 -196.001 -112.034 -48.8283 -57.2986 -196.001 -57.2986 -127.697 GPRESSURE: 44211500 -64.734 -233.411 -83.0246 -175.327 -78.8818 -115.276 -245.171 -149.023 -18.1157 PRESSAVG: 44211500 8.70451 -0.43034 47.0229 -0.43034 11.2833 -2.1793 47.0229 -2.1793 6.49494 GPRESSAVG: 44211500 8.60013 0.252929 46.9599 -0.531675 10.5739 -4.1191 46.6672 -3.14011 6.68374 TIMING: 44211500 CPU: 51243.9, 0.00924729/step Wall: 51243.9, 0.00924729/step, 14.8689 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44211500 1908.8672 10531.7856 6886.8473 82.2790 -81370.2078 607.3717 0.0000 0.0000 24682.8324 -36670.2245 313.6726 -61353.0569 -36485.4820 312.1471 -52.0244 -53.9105 350334.6220 8.8276 8.6193 PRESSURE: 44212000 206.426 -30.4364 137.464 -30.4364 -319.982 -96.7456 137.464 -96.7456 -326.953 GPRESSURE: 44212000 76.0512 -31.9886 79.365 -74.5599 -190.183 23.8352 130.932 -180.428 -283.163 PRESSAVG: 44212000 -36.26 43.3232 -13.0375 43.3232 59.1072 70.8848 -13.0375 70.8848 -17.8241 GPRESSAVG: 44212000 -38.2939 41.9604 -14.069 43.0147 59.2795 69.962 -11.584 70.9179 -16.6532 TIMING: 44212000 CPU: 51248.6, 0.00927856/step Wall: 51248.6, 0.00927856/step, 14.9179 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44212000 1912.6200 10357.9216 6881.6052 88.2834 -81437.2403 733.2099 0.0000 0.0000 24625.8490 -36837.7511 312.9485 -61463.6001 -36661.5066 311.9872 -146.8364 -132.4318 349335.5213 1.6743 1.4442 LDB: ============= START OF LOAD BALANCING ============== 51252 LDB: ============== END OF LOAD BALANCING =============== 51252 LDB: =============== DONE WITH MIGRATION ================ 51252 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51252.3 LDB: Largest compute 3083 load 0.045573 is 13.9% of average load 0.328477 LDB: Average compute 0.011218 is 3.4% of average load 0.328477 LDB: TIME 51252.3 LOAD: AVG 0.328477 MAX 0.351846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51252.4 LOAD: AVG 0.328477 MAX 0.351846 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51252.4 LOAD: AVG 0.328477 MAX 0.346145 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51252.4 LDB: =============== DONE WITH MIGRATION ================ 51252.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44212500 187.169 110.057 75.7954 110.057 -528.807 227.153 75.7954 227.153 -233.271 GPRESSURE: 44212500 150.611 112.37 34.3611 166.666 -454.49 250.671 154.81 145.01 -211.109 PRESSAVG: 44212500 37.2912 56.2371 9.0661 56.2371 -17.9954 13.7479 9.0661 13.7479 19.827 GPRESSAVG: 44212500 37.9997 55.8958 8.69039 56.8155 -19.0148 12.5095 8.21901 14.699 19.2561 TIMING: 44212500 CPU: 51253.2, 0.00928285/step Wall: 51253.2, 0.00928285/step, 14.9235 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44212500 1937.6723 10401.9652 6857.1346 90.8956 -81132.6381 449.5497 0.0000 0.0000 24352.9527 -37042.4679 309.4805 -61395.4207 -36859.4052 310.3277 -191.6363 -171.6625 349942.9031 13.0409 12.7470 PRESSURE: 44213000 -317.891 -54.9743 66.8306 -54.9743 -469.379 -138.687 66.8306 -138.687 -613.181 GPRESSURE: 44213000 -250.893 -73.1543 -199.728 16.826 -472.86 -163.112 207.52 -43.903 -601.88 PRESSAVG: 44213000 13.6203 29.727 -5.3196 29.727 -22.0726 27.1478 -5.3196 27.1478 -24.0276 GPRESSAVG: 44213000 13.7183 29.6799 -5.55277 30.2803 -21.5755 27.1984 -5.80883 26.3864 -22.9702 TIMING: 44213000 CPU: 51257.8, 0.00921859/step Wall: 51257.8, 0.00921859/step, 14.8189 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44213000 1942.6869 10364.5373 6832.1408 81.8439 -80914.8706 316.3405 0.0000 0.0000 24533.2829 -36844.0384 311.7722 -61377.3213 -36670.4025 310.9964 -466.8171 -441.8775 350148.5271 -10.8266 -10.2758 PRESSURE: 44213500 190.105 283.939 -415.054 283.939 580.141 391.36 -415.054 391.36 -224.221 GPRESSURE: 44213500 432.226 126.981 -152.323 328.586 502.211 405.539 -625.875 368.697 -272.182 PRESSAVG: 44213500 41.2686 33.6567 -75.8279 33.6567 -11.8083 49.2899 -75.8279 49.2899 17.8892 GPRESSAVG: 44213500 42.3051 33.328 -73.8624 31.3695 -11.0975 48.3378 -74.144 51.866 17.0198 TIMING: 44213500 CPU: 51262.4, 0.00921582/step Wall: 51262.4, 0.00921582/step, 14.8131 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44213500 1904.2596 10353.5270 6865.9106 103.3257 -81463.6299 716.0465 0.0000 0.0000 24548.1521 -36972.4085 311.9611 -61520.5606 -36799.0900 310.9021 182.0082 220.7515 349918.0719 15.7832 16.0758 LDB: ============= START OF LOAD BALANCING ============== 51266.8 LDB: ============== END OF LOAD BALANCING =============== 51266.8 LDB: =============== DONE WITH MIGRATION ================ 51266.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51267.1 LDB: Largest compute 732 load 0.043089 is 13.1% of average load 0.329118 LDB: Average compute 0.011221 is 3.4% of average load 0.329118 LDB: TIME 51267.1 LOAD: AVG 0.329118 MAX 0.354278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51267.1 LOAD: AVG 0.329118 MAX 0.354278 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51267.1 LOAD: AVG 0.329118 MAX 0.346807 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51267.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51267.1 PRESSURE: 44214000 -675.178 32.9568 -257.257 32.9568 184.23 22.3335 -257.257 22.3335 -68.2751 GPRESSURE: 44214000 -609.95 -96.9152 -434.511 23.5425 116.44 -78.7794 -83.9092 -80.6782 35.3976 PRESSAVG: 44214000 75.1855 -15.9762 -30.2717 -15.9762 -48.8052 -5.21596 -30.2717 -5.21596 8.84206 GPRESSAVG: 44214000 75.7781 -16.433 -31.0899 -13.7704 -49.5017 -4.85631 -29.0153 -6.08112 7.76642 TIMING: 44214000 CPU: 51267.1, 0.00926477/step Wall: 51267.1, 0.00926477/step, 14.8906 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44214000 2015.6608 10507.4471 6864.1527 99.1535 -81493.1175 709.8773 0.0000 0.0000 24482.4529 -36814.3732 311.1262 -61296.8261 -36634.5665 311.5714 -186.4079 -152.7040 351605.7338 11.7408 11.3476 PRESSURE: 44214500 89.2959 -64.0812 199.705 -64.0812 -498.747 -191.007 199.705 -191.007 -184.593 GPRESSURE: 44214500 141.023 13.1852 250.674 -101.554 -653.667 -140.488 339.897 -165.424 -61.4346 PRESSAVG: 44214500 10.9631 28.4799 -15.878 28.4799 -42.5843 -1.59382 -15.878 -1.59382 -38.0184 GPRESSAVG: 44214500 11.635 28.701 -15.6142 27.3668 -43.5276 -1.16223 -16.1951 1.55097 -37.3342 TIMING: 44214500 CPU: 51271.7, 0.00922748/step Wall: 51271.7, 0.00922747/step, 14.8293 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44214500 1902.8139 10442.5785 6860.1044 89.0537 -81429.0962 630.1534 0.0000 0.0000 24377.4101 -37126.9822 309.7913 -61504.3923 -36947.9825 311.0643 -198.0146 -191.3598 350622.8061 -23.2132 -23.0756 WRITING COORDINATES TO DCD FILE AT STEP 44215000 WRITING COORDINATES TO RESTART FILE AT STEP 44215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44215000 -513.769 265.443 385.663 265.443 -64.573 -157.157 385.663 -157.157 206.413 GPRESSURE: 44215000 -572.455 196.633 434.11 51.0291 161.017 -73.6754 228.837 -177.205 107.288 PRESSAVG: 44215000 -8.17704 48.536 -36.5662 48.536 0.476173 45.5435 -36.5662 45.5435 12.4908 GPRESSAVG: 44215000 -6.58103 46.4331 -35.1505 50.6026 2.06581 44.5216 -37.2025 44.0715 11.9336 TIMING: 44215000 CPU: 51276.3, 0.00930239/step Wall: 51276.3, 0.00930239/step, 14.9484 hours remaining, 3907.921875 MB of memory 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 1954.2630 10256.7663 6815.5463 95.0091 -81547.6584 750.2276 0.0000 0.0000 24357.9290 -37317.9171 309.5437 -61675.8462 -37137.1602 309.2912 -123.9763 -101.3836 349323.2629 1.5966 2.4728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44215000 LDB: ============= START OF LOAD BALANCING ============== 51281.6 LDB: ============== END OF LOAD BALANCING =============== 51281.6 LDB: =============== DONE WITH MIGRATION ================ 51281.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51282 LDB: Largest compute 1140 load 0.042076 is 12.7% of average load 0.330716 LDB: Average compute 0.011273 is 3.4% of average load 0.330716 LDB: TIME 51282 LOAD: AVG 0.330716 MAX 0.355951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51282 LOAD: AVG 0.330716 MAX 0.355951 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51282 LOAD: AVG 0.330716 MAX 0.348428 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51282 LDB: =============== DONE WITH MIGRATION ================ 51282 Info: useSync: 1 useProxySync: 0 PRESSURE: 44215500 -11.2711 -127.741 123.816 -127.741 -718.989 12.9832 123.816 12.9832 -364 GPRESSURE: 44215500 32.605 -146.023 4.50176 -97.8149 -604.651 49.178 204.835 119.369 -440.556 PRESSAVG: 44215500 39.6818 -0.0900532 -60.9441 -0.0900532 -46.2795 -4.24068 -60.9441 -4.24068 12.5155 GPRESSAVG: 44215500 40.4681 1.59794 -63.4424 0.70092 -46.2973 -3.11403 -60.0179 -5.80298 12.0435 TIMING: 44215500 CPU: 51281, 0.00931268/step Wall: 51281, 0.00931267/step, 14.9637 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44215500 1929.6055 10284.1165 6829.6522 109.6466 -81220.3396 602.4704 0.0000 0.0000 24281.3487 -37183.4996 308.5705 -61464.8483 -36998.5855 309.9624 -364.7535 -337.5340 351238.2367 1.9726 2.0714 PRESSURE: 44216000 381.891 -204.922 127.432 -204.922 177.352 244.375 127.432 244.375 -160.051 GPRESSURE: 44216000 318.375 -283.11 258.356 -11.3253 241.297 228.921 52.9596 9.02168 -97.6348 PRESSAVG: 44216000 -11.5125 -23.0823 -0.036282 -23.0823 3.31926 22.5177 -0.036282 22.5178 2.9998 GPRESSAVG: 44216000 -11.1768 -24.8432 -0.0628191 -23.2286 4.34845 20.2782 -2.61847 22.4718 4.8378 TIMING: 44216000 CPU: 51285.6, 0.00923432/step Wall: 51285.6, 0.00923432/step, 14.8365 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44216000 1885.6080 10328.4416 6887.3550 81.6682 -81583.8930 709.1743 0.0000 0.0000 24531.1051 -37160.5409 311.7445 -61691.6460 -36983.0896 311.1114 133.0639 154.0127 349680.9203 -1.7311 -0.6635 PRESSURE: 44216500 -182.413 97.3183 174.467 97.3183 -418.565 -67.7904 174.467 -67.7904 -392.242 GPRESSURE: 44216500 -215.257 49.7945 287.272 -158.747 -185.523 -118.264 190.14 -53.9737 -473.338 PRESSAVG: 44216500 46.132 -4.40025 5.34906 -4.40025 -34.9959 9.60205 5.34906 9.60205 -9.95705 GPRESSAVG: 44216500 46.8292 -4.93867 6.0982 -6.36762 -36.9454 11.986 4.83402 8.96868 -9.37479 TIMING: 44216500 CPU: 51290.2, 0.00920717/step Wall: 51290.2, 0.00920717/step, 14.7916 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44216500 1914.1556 10424.9466 6877.6447 93.4001 -81330.2376 404.8718 0.0000 0.0000 24370.1936 -37245.0251 309.6996 -61615.2188 -37061.3114 310.0399 -331.0733 -291.3726 350002.5492 0.3930 0.1697 LDB: ============= START OF LOAD BALANCING ============== 51296.4 LDB: ============== END OF LOAD BALANCING =============== 51296.4 LDB: =============== DONE WITH MIGRATION ================ 51296.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51296.8 LDB: Largest compute 3083 load 0.043926 is 13.4% of average load 0.328590 LDB: Average compute 0.011236 is 3.4% of average load 0.328590 LDB: TIME 51296.8 LOAD: AVG 0.32859 MAX 0.358542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51296.8 LOAD: AVG 0.32859 MAX 0.358542 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51296.8 LOAD: AVG 0.32859 MAX 0.346087 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51296.8 LDB: =============== DONE WITH MIGRATION ================ 51296.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44217000 187.38 -268.848 -491.93 -268.848 -113.157 -154.338 -491.93 -154.338 445.71 GPRESSURE: 44217000 314.484 -96.5591 -587.926 -240.564 -106.674 -57.974 -360.227 -69.129 303.876 PRESSAVG: 44217000 16.3144 11.7881 4.42178 11.7881 -18.6327 -19.7186 4.42178 -19.7186 -27.235 GPRESSAVG: 44217000 16.761 13.0722 2.62349 12.7516 -18.6923 -20.2609 6.78632 -21.3279 -25.4991 TIMING: 44217000 CPU: 51294.9, 0.00930457/step Wall: 51294.9, 0.00930457/step, 14.9468 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44217000 1926.4535 10355.2874 6797.0724 86.3623 -81413.2575 583.2841 0.0000 0.0000 24467.6611 -37197.1367 310.9382 -61664.7978 -37025.1966 309.2659 173.3114 170.5622 349967.0051 -9.8511 -9.1435 PRESSURE: 44217500 -402.536 297.082 190.676 297.082 447.482 101.525 190.676 101.525 264.024 GPRESSURE: 44217500 -240.266 457.144 128.228 131.305 382.529 100.157 187.538 196.738 205.142 PRESSAVG: 44217500 -24.9531 -33.7752 -42.8067 -33.7752 -12.8172 34.8188 -42.8067 34.8188 -3.04651 GPRESSAVG: 44217500 -24.2478 -34.3423 -42.8965 -32.6545 -14.0142 35.8511 -43.1248 36.3584 -3.3741 TIMING: 44217500 CPU: 51299.5, 0.00926877/step Wall: 51299.5, 0.00926877/step, 14.888 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44217500 1911.2101 10418.4337 6824.7341 99.5006 -81353.4813 528.8950 0.0000 0.0000 24448.3912 -37122.3166 310.6933 -61570.7078 -36952.7613 309.8176 102.9901 115.8019 349588.3998 -13.6056 -13.8787 PRESSURE: 44218000 -49.5775 -266.925 -465.734 -266.925 -60.0365 272.645 -465.734 272.645 178.743 GPRESSURE: 44218000 -13.651 -355.748 -407.08 -402.053 -56.4771 319.011 -299.635 67.8169 168.707 PRESSAVG: 44218000 30.8197 -4.91605 -15.4351 -4.91605 -24.5883 48.2531 -15.4351 48.2531 -9.92376 GPRESSAVG: 44218000 29.5483 -2.74724 -16.66 -5.84143 -26.1074 47.2642 -17.2351 47.8856 -10.4441 TIMING: 44218000 CPU: 51304.2, 0.00931199/step Wall: 51304.2, 0.00931199/step, 14.9561 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44218000 1903.8463 10530.5497 6839.1109 106.4362 -81568.1653 647.3891 0.0000 0.0000 24234.7121 -37306.1208 307.9779 -61540.8330 -37130.1696 309.2410 23.0429 32.8598 349526.6935 -1.2308 -2.3344 PRESSURE: 44218500 209.344 -437.884 -262.415 -437.884 -94.7921 118.317 -262.415 118.317 -166.825 GPRESSURE: 44218500 158.961 -154.902 -228.365 -280.003 -101.695 128.852 -293.562 -52.4243 -79.1142 PRESSAVG: 44218500 18.1114 -33.9191 -28.4878 -33.9191 -45.2469 10.4513 -28.4878 10.4513 -2.08377 GPRESSAVG: 44218500 19.2731 -34.3683 -25.6214 -32.6165 -45.8568 11.8859 -28.4696 12.7443 -1.96055 TIMING: 44218500 CPU: 51308.8, 0.00932518/step Wall: 51308.8, 0.00932518/step, 14.976 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44218500 1943.7399 10396.9677 6809.3144 90.0412 -81693.0186 700.2490 0.0000 0.0000 24301.8815 -37450.8249 308.8315 -61752.7064 -37268.1994 309.2047 -17.4241 -7.2828 350199.1765 -9.7398 -9.5148 LDB: ============= START OF LOAD BALANCING ============== 51311.3 LDB: ============== END OF LOAD BALANCING =============== 51311.3 LDB: =============== DONE WITH MIGRATION ================ 51311.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51311.7 LDB: Largest compute 454 load 0.044011 is 13.4% of average load 0.328900 LDB: Average compute 0.011232 is 3.4% of average load 0.328900 LDB: TIME 51311.7 LOAD: AVG 0.3289 MAX 0.358414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51311.7 LOAD: AVG 0.3289 MAX 0.358414 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51311.7 LOAD: AVG 0.3289 MAX 0.346664 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51311.7 LDB: =============== DONE WITH MIGRATION ================ 51311.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44219000 276.592 -215.075 -31.1464 -215.075 -397.225 206.834 -31.1464 206.834 582.364 GPRESSURE: 44219000 352.463 -197.806 116.348 -78.0993 -285.18 259.441 145.165 280.755 443.598 PRESSAVG: 44219000 31.9099 -71.6529 -77.9932 -71.6529 -9.24067 21.7659 -77.9932 21.7659 11.3668 GPRESSAVG: 44219000 32.7705 -73.7511 -78.4293 -71.2395 -9.22334 21.5546 -78.0734 23.2122 9.64514 TIMING: 44219000 CPU: 51313.5, 0.00926767/step Wall: 51313.5, 0.00926767/step, 14.8823 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44219000 1915.9921 10388.4178 6843.0017 99.6071 -81680.8495 707.9447 0.0000 0.0000 24297.0865 -37428.7996 308.7705 -61725.8860 -37253.9127 309.7423 153.9105 170.2938 349763.4782 11.3454 11.0641 PRESSURE: 44219500 -276.853 -223.442 -384.932 -223.442 -473.583 129.5 -384.932 129.5 -211.709 GPRESSURE: 44219500 -327.891 -377.608 -351.967 -172.916 -429.185 -240.284 -294.087 122.725 -176.124 PRESSAVG: 44219500 78.9524 -3.21379 -3.72701 -3.21379 -52.3054 -20.575 -3.72701 -20.575 -41.1713 GPRESSAVG: 44219500 78.7297 -1.71486 -4.15887 -3.84527 -51.5021 -21.702 -4.4323 -22.0293 -39.7995 TIMING: 44219500 CPU: 51318.1, 0.00926788/step Wall: 51318.1, 0.00926788/step, 14.8814 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44219500 1939.0050 10493.1735 6893.2661 87.8236 -81680.8477 482.3501 0.0000 0.0000 24173.2987 -37611.9308 307.1974 -61785.2294 -37434.5093 308.9838 -320.7150 -311.0665 349601.0613 -4.8415 -4.1906 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 302.072 -37.6876 274.4 -37.6876 438.36 -140.091 274.4 -140.091 220.334 GPRESSURE: 44220000 347.319 -24.3479 370.55 -76.8575 451.141 -4.24901 -29.6742 -77.4464 307.274 PRESSAVG: 44220000 -28.6385 -0.566883 -30.739 -0.566883 3.91057 -50.6191 -30.739 -50.6191 14.5707 GPRESSAVG: 44220000 -27.3604 -2.471 -31.4798 0.800794 4.26794 -52.8007 -31.0128 -51.8349 12.6823 TIMING: 44220000 CPU: 51322.7, 0.00932053/step Wall: 51322.7, 0.00932053/step, 14.9646 hours remaining, 3907.921875 MB of memory 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 1854.3894 10312.0951 6823.9438 101.1234 -81554.9935 597.2592 0.0000 0.0000 24292.7001 -37573.4823 308.7148 -61866.1825 -37394.2795 308.5106 320.2551 368.5779 348206.0576 -3.3858 -3.4701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44220000 LDB: ============= START OF LOAD BALANCING ============== 51326.1 LDB: ============== END OF LOAD BALANCING =============== 51326.1 LDB: =============== DONE WITH MIGRATION ================ 51326.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51326.5 LDB: Largest compute 1184 load 0.043600 is 13.2% of average load 0.329160 LDB: Average compute 0.011238 is 3.4% of average load 0.329160 LDB: TIME 51326.5 LOAD: AVG 0.32916 MAX 0.350197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51326.5 LOAD: AVG 0.32916 MAX 0.350197 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51326.5 LOAD: AVG 0.32916 MAX 0.346917 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51326.5 LDB: =============== DONE WITH MIGRATION ================ 51326.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44220500 396.011 3.83402 239.975 3.83402 296.966 -324.037 239.975 -324.037 -31.6969 GPRESSURE: 44220500 387.906 -93.2317 269.567 74.808 319.442 -276.687 384.599 -379.58 -9.71479 PRESSAVG: 44220500 -6.00119 -3.56081 1.83948 -3.56081 39.9495 -24.4857 1.83948 -24.4857 -1.21287 GPRESSAVG: 44220500 -5.88166 -1.64618 1.02945 -4.33449 41.7948 -23.3247 2.07331 -26.6641 -0.73872 TIMING: 44220500 CPU: 51327.4, 0.00932682/step Wall: 51327.4, 0.00932682/step, 14.9734 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44220500 1900.8281 10395.7229 6857.5414 95.8930 -81797.4200 765.1109 0.0000 0.0000 24289.2475 -37493.0762 308.6709 -61782.3237 -37314.3964 308.4962 220.4269 232.5444 348131.0263 10.9118 11.7248 PRESSURE: 44221000 65.9824 220.972 -184.168 220.972 325.789 -115.963 -184.168 -115.963 -132.493 GPRESSURE: 44221000 150.928 282.387 -155.259 -31.0783 240.137 -145.51 -251.933 -100.095 -109.846 PRESSAVG: 44221000 2.89442 67.4909 43.2503 67.4909 2.57137 -5.7837 43.2503 -5.7837 -13.1038 GPRESSAVG: 44221000 1.4168 65.6251 44.406 67.5987 1.74103 -5.90237 42.0869 -6.41469 -12.8733 TIMING: 44221000 CPU: 51332, 0.00926943/step Wall: 51332, 0.00926943/step, 14.88 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44221000 1900.8661 10417.1698 6855.2832 102.4227 -81565.3245 521.9325 0.0000 0.0000 24426.2482 -37341.4020 310.4119 -61767.6502 -37171.4741 308.8847 86.4261 93.7399 348983.3366 -2.5460 -3.2385 PRESSURE: 44221500 -515.501 229.651 21.8816 229.651 121.625 -174.376 21.8816 -174.376 -654.983 GPRESSURE: 44221500 -504.699 200.84 131.568 150.689 190.878 -5.54816 15.3047 -343.422 -686.116 PRESSAVG: 44221500 77.3268 50.9447 60.4071 50.9447 -57.3713 -33.6746 60.4071 -33.6746 9.85751 GPRESSAVG: 44221500 78.2724 50.82 61.1642 51.2708 -57.5157 -34.6192 61.8709 -32.6821 9.04958 TIMING: 44221500 CPU: 51336.7, 0.00935377/step Wall: 51336.7, 0.00935377/step, 15.0141 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44221500 1869.0190 10428.6250 6899.2843 82.3074 -81729.4526 663.2474 0.0000 0.0000 24297.1988 -37489.7706 308.7720 -61786.9694 -37318.0487 309.4700 -349.6196 -333.3122 348143.9360 9.9377 9.9354 LDB: ============= START OF LOAD BALANCING ============== 51341.1 LDB: ============== END OF LOAD BALANCING =============== 51341.1 LDB: =============== DONE WITH MIGRATION ================ 51341.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51341.4 LDB: Largest compute 1536 load 0.042202 is 12.8% of average load 0.329943 LDB: Average compute 0.011279 is 3.4% of average load 0.329943 LDB: TIME 51341.4 LOAD: AVG 0.329943 MAX 0.361303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51341.4 LOAD: AVG 0.329943 MAX 0.361303 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51341.4 LOAD: AVG 0.329943 MAX 0.347688 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51341.5 LDB: =============== DONE WITH MIGRATION ================ 51341.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44222000 138.347 -344.235 11.3483 -344.235 580.75 -175.462 11.3483 -175.462 -198.06 GPRESSURE: 44222000 171.783 -219.6 -39.1076 -112.9 593.146 -87.874 26.7074 -42.6061 -187.191 PRESSAVG: 44222000 -16.3139 -26.9644 19.8673 -26.9644 20.8727 -14.1902 19.8673 -14.1902 -13.6315 GPRESSAVG: 44222000 -14.5969 -26.7823 19.0667 -26.9552 21.245 -13.3382 17.0153 -12.3028 -13.1077 TIMING: 44222000 CPU: 51341.4, 0.00936944/step Wall: 51341.4, 0.00936944/step, 15.038 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44222000 1863.7820 10260.9259 6854.5850 87.4318 -81621.9500 809.3382 0.0000 0.0000 24271.1012 -37474.7859 308.4403 -61745.8871 -37294.3641 308.4273 173.6789 192.5793 348868.0843 -3.0242 -2.1532 PRESSURE: 44222500 -359.859 137.784 -0.297415 137.784 -466.091 -212.313 -0.297415 -212.313 -301.636 GPRESSURE: 44222500 -367.804 113.886 60.7155 241.697 -331.118 -159.268 -73.648 -288.681 -283.955 PRESSAVG: 44222500 40.8913 22.3696 5.76354 22.3696 18.2386 23.1779 5.76354 23.1779 -9.04642 GPRESSAVG: 44222500 42.3128 22.4083 4.87614 21.5882 17.4574 26.1206 4.29376 23.4671 -9.90038 TIMING: 44222500 CPU: 51346, 0.0092345/step Wall: 51346, 0.0092345/step, 14.8201 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44222500 1915.0399 10261.3801 6951.2434 98.1781 -81425.1747 694.0985 0.0000 0.0000 24451.3276 -37053.9071 310.7307 -61505.2347 -36866.8783 309.3527 -375.8621 -327.6256 350634.0759 16.6945 16.6233 PRESSURE: 44223000 -78.1627 136.744 -36.4537 136.744 -237.841 -113.789 -36.4537 -113.789 -205.953 GPRESSURE: 44223000 -124.887 191.21 119.195 -70.6235 -140.48 -189.028 -211.741 -51.2958 -179.939 PRESSAVG: 44223000 38.3758 1.6492 15.4612 1.6492 -77.6763 47.1126 15.4612 47.1126 11.5496 GPRESSAVG: 44223000 39.4622 0.940834 13.8833 1.44699 -77.5596 46.4286 15.6404 47.1357 12.4563 TIMING: 44223000 CPU: 51350.7, 0.00926014/step Wall: 51350.7, 0.00926014/step, 14.8599 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44223000 1941.4128 10461.7520 6867.8737 91.9895 -81229.2136 559.9745 0.0000 0.0000 24451.5182 -36854.6929 310.7331 -61306.2112 -36677.7008 310.4649 -173.9854 -148.4355 349701.3078 -9.2503 -8.5470 LDB: ============= START OF LOAD BALANCING ============== 51355.9 LDB: ============== END OF LOAD BALANCING =============== 51355.9 LDB: =============== DONE WITH MIGRATION ================ 51355.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51356.3 LDB: Largest compute 3084 load 0.044907 is 13.7% of average load 0.328916 LDB: Average compute 0.011234 is 3.4% of average load 0.328916 LDB: TIME 51356.3 LOAD: AVG 0.328916 MAX 0.35904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51356.3 LOAD: AVG 0.328916 MAX 0.35904 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51356.3 LOAD: AVG 0.328916 MAX 0.346451 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51356.3 LDB: =============== DONE WITH MIGRATION ================ 51356.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44223500 696.725 -380.24 -143.063 -380.24 370.839 209.985 -143.063 209.985 -118.088 GPRESSURE: 44223500 623.356 -282.932 -155.775 -294.302 464.292 136.585 -348.814 124.735 -119.454 PRESSAVG: 44223500 9.00267 -47.3165 -8.08587 -47.3165 -35.9121 -18.7608 -8.08587 -18.7608 18.9197 GPRESSAVG: 44223500 8.5944 -46.0732 -8.17434 -47.3677 -37.0306 -19.3812 -6.24979 -17.6723 17.7152 TIMING: 44223500 CPU: 51355.3, 0.00935998/step Wall: 51355.3, 0.00935998/step, 15.0189 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44223500 1919.1088 10371.0979 6848.6451 84.1134 -81473.3420 759.3363 0.0000 0.0000 24557.0830 -36933.9577 312.0746 -61491.0407 -36748.7721 310.7193 316.4920 322.7316 349711.6430 -2.6632 -3.5736 PRESSURE: 44224000 455.565 -174.667 -325.103 -174.667 532.653 -175.092 -325.103 -175.092 209.092 GPRESSURE: 44224000 518.243 -259.869 -343.401 -114.549 481.483 -232.213 -131.707 -102.624 218.175 PRESSAVG: 44224000 20.8062 -12.278 -43.9749 -12.278 -51.8883 -12.6889 -43.9749 -12.6889 0.537669 GPRESSAVG: 44224000 21.3543 -12.4525 -44.1767 -12.1291 -52.4592 -11.3249 -42.8088 -13.7064 0.346761 TIMING: 44224000 CPU: 51359.9, 0.00921757/step Wall: 51359.9, 0.00921757/step, 14.7891 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44224000 1882.3730 10475.6508 6916.9857 87.0294 -81660.1816 666.4114 0.0000 0.0000 24452.9237 -37178.8077 310.7509 -61631.7313 -36994.2170 309.3045 399.1031 405.9672 348357.5581 -10.1815 -10.2527 PRESSURE: 44224500 190.936 187.728 -192.197 187.728 566.712 346.98 -192.197 346.98 -73.3917 GPRESSURE: 44224500 315.1 95.8448 -189.784 111.137 503.033 349.319 -48.2613 219.99 -113.988 PRESSAVG: 44224500 13.0685 -41.5211 -38.6761 -41.5211 -14.3161 31.0774 -38.6761 31.0774 25.3287 GPRESSAVG: 44224500 13.2925 -42.6472 -39.2412 -41.6665 -14.0895 29.2916 -39.3864 29.4284 25.1593 TIMING: 44224500 CPU: 51364.6, 0.00924698/step Wall: 51364.6, 0.00924698/step, 14.835 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44224500 1953.7528 10517.6947 6871.9999 90.2843 -81752.2700 861.5821 0.0000 0.0000 24300.3334 -37156.6226 308.8118 -61456.9560 -36975.3074 310.6887 228.0854 234.7150 349066.8214 8.0270 8.1208 LDB: ============= START OF LOAD BALANCING ============== 51370.7 LDB: ============== END OF LOAD BALANCING =============== 51370.7 LDB: =============== DONE WITH MIGRATION ================ 51370.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51371.1 LDB: Largest compute 1140 load 0.042562 is 12.9% of average load 0.329934 LDB: Average compute 0.011236 is 3.4% of average load 0.329934 LDB: TIME 51371.1 LOAD: AVG 0.329934 MAX 0.352465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51371.1 LOAD: AVG 0.329934 MAX 0.352465 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51371.1 LOAD: AVG 0.329934 MAX 0.347351 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51371.1 LDB: =============== DONE WITH MIGRATION ================ 51371.1 Info: useSync: 1 useProxySync: 0 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 -213.045 20.5771 -197.407 20.5771 293.324 201.456 -197.407 201.456 109.135 GPRESSURE: 44225000 -114.778 39.1683 -213.21 212.364 241.553 164.427 75.3559 335.905 112.747 PRESSAVG: 44225000 95.1548 11.048 21.1189 11.048 -45.9721 33.0901 21.1189 33.0901 -4.24264 GPRESSAVG: 44225000 93.9664 10.007 21.3047 11.0565 -46.587 32.4555 21.1285 31.5846 -2.4737 TIMING: 44225000 CPU: 51369.2, 0.0093125/step Wall: 51369.2, 0.0093125/step, 14.9388 hours remaining, 3907.921875 MB of memory 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 1976.6268 10475.0027 6903.9296 96.9860 -81711.6090 767.2564 0.0000 0.0000 24340.2003 -37151.6073 309.3184 -61491.8075 -36965.6885 310.6172 63.1381 79.8407 349402.5025 14.9800 14.9686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44225000 PRESSURE: 44225500 -701.012 262.522 -194.8 262.522 -33.684 -20.1009 -194.8 -20.1009 -54.918 GPRESSURE: 44225500 -616.28 336.17 -118.8 198.374 -200.896 46.1349 -129.475 25.4024 53.0922 PRESSAVG: 44225500 -4.02008 -28.6625 -9.23477 -28.6625 -21.2802 -26.0982 -9.23477 -26.0982 -16.5161 GPRESSAVG: 44225500 -3.88946 -28.4593 -10.2829 -29.7252 -19.3989 -25.3039 -8.69934 -25.9063 -17.1485 TIMING: 44225500 CPU: 51373.8, 0.00919099/step Wall: 51373.8, 0.009191/step, 14.7426 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44225500 1917.2581 10563.4693 6830.9441 86.7790 -81208.1713 428.7053 0.0000 0.0000 24377.7911 -37003.2243 309.7961 -61381.0154 -36825.0627 310.2475 -263.2046 -254.6946 350516.5311 -13.9388 -13.4789 PRESSURE: 44226000 -484.12 -141.133 -129.499 -141.133 -414.965 229.014 -129.499 229.014 -220.896 GPRESSURE: 44226000 -369.126 -138.267 -47.1586 -14.9355 -426.905 160.629 -214.691 87.7588 -305.709 PRESSAVG: 44226000 -2.47914 -9.76865 -13.0145 -9.76865 -21.7897 -6.34191 -13.0145 -6.34191 19.7585 GPRESSAVG: 44226000 -1.16364 -11.0004 -13.9342 -8.90392 -21.9172 -7.48612 -12.7869 -4.34466 20.4661 TIMING: 44226000 CPU: 51378.4, 0.00922527/step Wall: 51378.4, 0.00922527/step, 14.7963 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44226000 1914.3871 10549.5288 6887.4895 99.1014 -81242.0319 371.4001 0.0000 0.0000 24608.5886 -36811.5364 312.7291 -61420.1250 -36637.1168 311.6401 -373.3272 -367.2466 350545.5642 -1.5035 -0.8716 PRESSURE: 44226500 913.313 -375.848 173.169 -375.848 -229.158 120.075 173.169 120.075 -195.709 GPRESSURE: 44226500 790.39 -178.321 -48.0256 -253.213 -37.1966 95.1272 272.162 76.9434 -159.265 PRESSAVG: 44226500 3.77128 1.5457 12.6026 1.5457 41.9763 -22.5844 12.6026 -22.5844 26.3157 GPRESSAVG: 44226500 2.67945 0.872973 13.7559 -1.71397 43.4615 -22.8647 12.6209 -22.4812 27.5228 TIMING: 44226500 CPU: 51383, 0.00922014/step Wall: 51383, 0.00922014/step, 14.7868 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44226500 1935.6987 10378.9710 6900.7809 92.8518 -81458.4697 592.0460 0.0000 0.0000 24513.5592 -37044.5621 311.5215 -61558.1213 -36867.7108 310.9683 162.8152 197.9760 350219.5563 24.0211 24.5546 LDB: ============= START OF LOAD BALANCING ============== 51385.5 LDB: ============== END OF LOAD BALANCING =============== 51385.5 LDB: =============== DONE WITH MIGRATION ================ 51385.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51385.9 LDB: Largest compute 732 load 0.043910 is 13.4% of average load 0.327643 LDB: Average compute 0.011222 is 3.4% of average load 0.327643 LDB: TIME 51385.9 LOAD: AVG 0.327643 MAX 0.354047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51385.9 LOAD: AVG 0.327643 MAX 0.354047 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51385.9 LOAD: AVG 0.327643 MAX 0.344866 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51385.9 LDB: =============== DONE WITH MIGRATION ================ 51385.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44227000 -547.738 -109.142 4.47167 -109.142 218.227 204.203 4.47167 204.203 211.115 GPRESSURE: 44227000 -369.255 -175.437 35.5272 -384.256 123.786 277.278 -133.326 129.762 105.48 PRESSAVG: 44227000 -14.6064 -56.4975 -6.96899 -56.4975 -63.1427 -27.8563 -6.96899 -27.8563 -29.4531 GPRESSAVG: 44227000 -13.1197 -58.1199 -6.98538 -55.6865 -64.2065 -26.9538 -9.4076 -26.9871 -31.0908 TIMING: 44227000 CPU: 51387.7, 0.0092278/step Wall: 51387.7, 0.0092278/step, 14.7978 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44227000 1935.0941 10414.7476 6875.3629 101.4878 -81335.6153 577.6417 0.0000 0.0000 24333.5934 -37097.6877 309.2345 -61431.2811 -36917.9768 310.2573 -39.4653 -46.6629 350657.3917 -35.7341 -36.1390 PRESSURE: 44227500 84.8439 44.6723 173.173 44.6723 -47.9006 75.857 173.173 75.857 468.719 GPRESSURE: 44227500 159.616 28.1987 5.44819 -33.8354 -35.2973 75.0269 133.806 64.3114 422.598 PRESSAVG: 44227500 -15.7649 -33.2647 30.522 -33.2647 24.3459 60.7738 30.522 60.7738 1.98655 GPRESSAVG: 44227500 -15.1128 -32.2169 30.7096 -36.2034 22.272 61.1254 32.5678 61.178 1.03495 TIMING: 44227500 CPU: 51392.3, 0.00926029/step Wall: 51392.3, 0.00926029/step, 14.8486 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44227500 1886.9335 10519.5074 6896.5681 98.1766 -81716.8679 712.5769 0.0000 0.0000 24614.8124 -36988.2928 312.8082 -61603.1053 -36810.8416 310.8588 168.5543 182.3056 350915.2123 3.5225 2.7314 PRESSURE: 44228000 28.907 163.912 307.268 163.912 -695.931 310.769 307.268 310.769 51.313 GPRESSURE: 44228000 -6.42255 -56.7764 304.484 346.471 -567.509 170.219 160.997 370.642 50.3551 PRESSAVG: 44228000 27.5128 -24.1276 -20.0649 -24.1276 -5.06669 5.39182 -20.0649 5.39182 43.7461 GPRESSAVG: 44228000 26.1832 -24.2905 -21.1965 -22.9685 -2.84544 6.46018 -20.4065 3.65261 43.0512 TIMING: 44228000 CPU: 51396.9, 0.00922764/step Wall: 51396.9, 0.00922764/step, 14.795 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44228000 1922.8119 10393.2840 6947.9788 98.3611 -81224.3317 448.4506 0.0000 0.0000 24546.4795 -36866.9657 311.9399 -61413.4452 -36686.2963 311.8703 -205.2371 -174.5255 348964.2694 22.0641 22.1297 LDB: ============= START OF LOAD BALANCING ============== 51400.3 LDB: ============== END OF LOAD BALANCING =============== 51400.3 LDB: =============== DONE WITH MIGRATION ================ 51400.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51400.7 LDB: Largest compute 732 load 0.044208 is 13.4% of average load 0.329577 LDB: Average compute 0.011247 is 3.4% of average load 0.329577 LDB: TIME 51400.7 LOAD: AVG 0.329577 MAX 0.357826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51400.7 LOAD: AVG 0.329577 MAX 0.357826 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51400.7 LOAD: AVG 0.329577 MAX 0.346986 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51400.7 LDB: =============== DONE WITH MIGRATION ================ 51400.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44228500 -480.666 -125.831 176.559 -125.831 -76.607 225.094 176.559 225.094 495.074 GPRESSURE: 44228500 -338.86 -30.2064 172.498 -70.9764 -69.0202 252.278 225.603 183.517 385.949 PRESSAVG: 44228500 -6.7309 9.75199 -14.6501 9.75199 33.2461 16.3662 -14.6501 16.3662 -30.6513 GPRESSAVG: 44228500 -5.23551 9.34898 -14.5114 8.61921 33.5959 16.0132 -14.6205 17.316 -30.3286 TIMING: 44228500 CPU: 51401.5, 0.00927965/step Wall: 51401.5, 0.00927964/step, 14.8771 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44228500 1894.4183 10594.7191 6883.0433 105.6501 -81626.4027 758.1364 0.0000 0.0000 24320.6591 -37069.7764 309.0701 -61390.4355 -36887.2239 311.2661 -20.7330 -7.3106 350751.9407 -1.3787 -0.6561 PRESSURE: 44229000 36.5562 82.768 -199.05 82.768 -231.669 -185.558 -199.05 -185.558 -118.284 GPRESSURE: 44229000 177.601 137.603 -177.019 35.6709 -238.572 -200.494 -81.5303 -27.3947 -208.389 PRESSAVG: 44229000 -1.36482 24.5226 -27.1881 24.5226 48.8505 -18.0995 -27.1881 -18.0995 -5.11095 GPRESSAVG: 44229000 -0.758858 24.3831 -28.758 25.8528 49.2322 -18.1028 -25.8301 -18.0764 -5.62651 TIMING: 44229000 CPU: 51406.2, 0.0092915/step Wall: 51406.2, 0.0092915/step, 14.8948 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44229000 1924.7046 10494.0014 6895.3352 96.4667 -81547.7911 613.2721 0.0000 0.0000 24346.4435 -37177.5676 309.3978 -61524.0111 -36998.6540 310.4852 -104.4656 -89.7866 349539.5907 14.1249 14.2823 PRESSURE: 44229500 -551.578 299.051 33.2473 299.051 73.6449 137.39 33.2473 137.39 156.19 GPRESSURE: 44229500 -387.049 243.848 94.4975 137.928 65.8344 250.886 124.388 168.973 104.005 PRESSAVG: 44229500 32.9205 2.57031 -44.9121 2.57032 -13.0662 -34.0977 -44.9121 -34.0977 -18.4962 GPRESSAVG: 44229500 32.4896 -1.39266 -43.0023 1.90299 -13.56 -33.1041 -46.3566 -33.643 -19.9626 TIMING: 44229500 CPU: 51410.8, 0.00929749/step Wall: 51410.8, 0.00929749/step, 14.9031 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44229500 1921.5600 10579.1151 6847.5145 89.0385 -81371.0115 562.4303 0.0000 0.0000 24334.3234 -37037.0297 309.2437 -61371.3531 -36867.4335 310.2977 -107.2477 -72.4029 351435.0051 0.4527 -0.3443 LDB: ============= START OF LOAD BALANCING ============== 51415.2 LDB: ============== END OF LOAD BALANCING =============== 51415.2 LDB: =============== DONE WITH MIGRATION ================ 51415.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51415.5 LDB: Largest compute 1382 load 0.041754 is 12.7% of average load 0.329502 LDB: Average compute 0.011210 is 3.4% of average load 0.329502 LDB: TIME 51415.5 LOAD: AVG 0.329502 MAX 0.36373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51415.5 LOAD: AVG 0.329502 MAX 0.36373 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51415.5 LOAD: AVG 0.329502 MAX 0.347238 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51415.5 LDB: =============== DONE WITH MIGRATION ================ 51415.5 Info: useSync: 1 useProxySync: 0 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 -283.32 -47.8519 132.375 -47.8519 -550.654 -63.4238 132.375 -63.4238 -864.098 GPRESSURE: 44230000 -275.196 44.734 161.032 -54.8675 -510.194 -52.5081 181.671 -89.8745 -926.541 PRESSAVG: 44230000 -6.8866 -75.6822 13.7545 -75.6822 0.823918 37.6024 13.7545 37.6024 2.95001 GPRESSAVG: 44230000 -6.8729 -76.2193 13.8442 -77.7221 0.715343 36.9576 14.1832 36.3475 1.42697 TIMING: 44230000 CPU: 51415.5, 0.00932281/step Wall: 51415.5, 0.00932281/step, 14.9424 hours remaining, 3907.921875 MB of memory 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 1974.2916 10469.3110 6907.9639 102.9243 -81468.5334 557.4761 0.0000 0.0000 24390.7790 -37065.7875 309.9612 -61456.5665 -36888.6379 311.3590 -566.0241 -570.6440 349891.4051 -1.0376 -1.5769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44230000 PRESSURE: 44230500 -84.2467 -4.55883 -392.739 -4.55883 60.4693 7.20647 -392.739 7.20647 288.884 GPRESSURE: 44230500 -41.4717 35.7824 -427.972 -42.523 -13.1098 55.6093 -346.915 122.135 365.996 PRESSAVG: 44230500 -11.7084 -37.4546 5.03703 -37.4546 -0.228759 2.93018 5.03703 2.93018 11.8504 GPRESSAVG: 44230500 -11.4036 -36.9821 4.7052 -37.041 0.419878 4.16181 2.84045 3.37381 11.9999 TIMING: 44230500 CPU: 51420.1, 0.0092632/step Wall: 51420.1, 0.0092632/step, 14.8456 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44230500 1894.0944 10534.0552 6925.3680 96.0618 -81562.7234 653.7748 0.0000 0.0000 24570.5392 -36888.8300 312.2456 -61459.3692 -36718.4119 310.9767 88.3689 103.8047 350388.1214 -0.0289 0.3387 PRESSURE: 44231000 112.219 70.311 243.398 70.311 -300.428 498.112 243.398 498.112 -363.332 GPRESSURE: 44231000 118.206 46.8153 236.943 6.33278 -302.98 506.634 291.115 364.322 -318.057 PRESSAVG: 44231000 -38.5998 -12.5613 40.3693 -12.5613 48.1902 -71.5783 40.3693 -71.5783 -3.60476 GPRESSAVG: 44231000 -39.0104 -13.6076 41.5908 -11.1541 47.5914 -73.0364 39.4312 -72.0015 -4.141 TIMING: 44231000 CPU: 51424.7, 0.00922635/step Wall: 51424.7, 0.00922635/step, 14.7852 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44231000 1882.6571 10543.7700 6917.3421 88.1549 -81239.5957 533.0214 0.0000 0.0000 24246.0393 -37028.6109 308.1218 -61274.6503 -36849.4542 311.0348 -183.8468 -167.6101 351046.1959 1.9952 1.4800 LDB: ============= START OF LOAD BALANCING ============== 51430 LDB: ============== END OF LOAD BALANCING =============== 51430 LDB: =============== DONE WITH MIGRATION ================ 51430 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51430.4 LDB: Largest compute 3083 load 0.044012 is 13.4% of average load 0.328602 LDB: Average compute 0.011226 is 3.4% of average load 0.328602 LDB: TIME 51430.4 LOAD: AVG 0.328602 MAX 0.359388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51430.4 LOAD: AVG 0.328602 MAX 0.359388 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51430.4 LOAD: AVG 0.328602 MAX 0.346184 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51430.4 LDB: =============== DONE WITH MIGRATION ================ 51430.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44231500 488.657 92.7825 -116.605 92.7825 22.9116 -120.844 -116.605 -120.844 41.4993 GPRESSURE: 44231500 650.356 97.8673 26.6495 272.119 -3.2251 -30.0622 -78.7678 -46.7843 -8.86748 PRESSAVG: 44231500 -27.48 1.275 8.51902 1.275 11.9193 -33.5884 8.51902 -33.5884 -27.8137 GPRESSAVG: 44231500 -26.6665 2.21023 8.76419 2.88579 11.2141 -33.3789 9.42528 -34.0408 -27.9832 TIMING: 44231500 CPU: 51429.4, 0.00930433/step Wall: 51429.4, 0.00930433/step, 14.9089 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44231500 1884.3736 10382.8378 6900.0203 90.7717 -81502.2077 619.3606 0.0000 0.0000 24457.7500 -37167.0938 310.8123 -61624.8438 -36989.3000 309.7473 184.3559 212.7543 349819.6978 -14.4582 -14.4785 PRESSURE: 44232000 -440.922 -142.081 261.81 -142.081 -302.26 -253.314 261.81 -253.314 -62.6281 GPRESSURE: 44232000 -323.69 12.6818 247.368 -158.745 -247.897 -214.734 244.42 -201.894 -136.017 PRESSAVG: 44232000 -17.2957 15.1146 32.2046 15.1146 18.5496 -9.08213 32.2046 -9.08213 -19.9298 GPRESSAVG: 44232000 -17.8936 14.5879 32.6199 17.7778 19.0536 -8.70558 30.0826 -8.15267 -21.3115 TIMING: 44232000 CPU: 51434, 0.0093069/step Wall: 51434, 0.0093069/step, 14.9117 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44232000 1863.2693 10369.9931 6872.3289 103.2057 -81434.6126 472.7363 0.0000 0.0000 24503.0259 -37250.0534 311.3876 -61753.0793 -37067.5967 309.7479 -268.6032 -235.8682 349863.4283 -6.2253 -6.7171 PRESSURE: 44232500 -152.658 -12.748 -163.934 -12.748 417.915 253.315 -163.934 253.315 4.99072 GPRESSURE: 44232500 -79.7731 -2.67594 -99.7463 85.431 461.033 189.213 -102.098 128.041 -46.3662 PRESSAVG: 44232500 10.0078 45.913 28.0398 45.913 34.743 -22.6444 28.0398 -22.6444 7.43842 GPRESSAVG: 44232500 9.4899 45.2011 28.6245 46.3518 35.7549 -20.9285 28.9685 -23.1304 6.60562 TIMING: 44232500 CPU: 51438.7, 0.0092902/step Wall: 51438.7, 0.0092902/step, 14.8837 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44232500 1896.0210 10353.6014 6868.1145 97.8132 -81430.5973 646.3435 0.0000 0.0000 24446.8998 -37121.8039 310.6744 -61568.7037 -36949.0154 309.6257 90.0825 111.6311 350496.4127 17.3964 17.2835 LDB: ============= START OF LOAD BALANCING ============== 51444.9 LDB: ============== END OF LOAD BALANCING =============== 51444.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51444.9 LDB: ============= START OF LOAD BALANCING ============== 51445.3 LDB: Largest compute 3083 load 0.043472 is 13.2% of average load 0.329671 LDB: Average compute 0.011258 is 3.4% of average load 0.329671 LDB: TIME 51445.3 LOAD: AVG 0.329671 MAX 0.365881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51445.3 LOAD: AVG 0.329671 MAX 0.365881 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51445.3 LOAD: AVG 0.329671 MAX 0.34758 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51445.3 LDB: =============== DONE WITH MIGRATION ================ 51445.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44233000 -432.08 -38.972 44.6573 -38.972 59.1747 -179.425 44.6573 -179.425 -441.37 GPRESSURE: 44233000 -453.223 323.816 -64.1908 -106.074 157.85 -65.7354 177.423 -208.928 -463.625 PRESSAVG: 44233000 11.5283 -37.8684 -44.9516 -37.8684 13.2177 26.6841 -44.9516 26.6841 12.0882 GPRESSAVG: 44233000 11.5844 -36.2047 -44.7272 -36.7884 12.2097 26.1638 -43.8106 27.8979 11.9321 TIMING: 44233000 CPU: 51443.4, 0.00935554/step Wall: 51443.4, 0.00935554/step, 14.9871 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44233000 1893.0490 10361.1832 6854.1956 90.9691 -81377.5435 651.5318 0.0000 0.0000 24335.5595 -37191.0554 309.2595 -61526.6149 -37017.2841 309.7707 -271.4253 -252.9995 348697.5709 12.2780 11.9088 PRESSURE: 44233500 268.366 -221.547 195.147 -221.547 -507.881 45.6673 195.147 45.6673 329.705 GPRESSURE: 44233500 465.673 -302.223 141.781 -477.413 -495.899 180.935 110.938 71.0669 177.262 PRESSAVG: 44233500 10.8134 -15.8407 -12.7221 -15.8407 -1.55398 0.133578 -12.7221 0.133578 17.1849 GPRESSAVG: 44233500 13.6375 -16.3789 -12.4561 -17.9895 -3.01569 -0.0543871 -12.698 -0.0657704 15.0254 TIMING: 44233500 CPU: 51448, 0.00929606/step Wall: 51448, 0.00929606/step, 14.8905 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44233500 1904.9079 10368.8188 6842.6607 83.4758 -81489.8333 738.4533 0.0000 0.0000 24618.6315 -36932.8853 312.8568 -61551.5168 -36742.0357 310.8670 30.0637 49.0120 351659.3233 8.8148 8.5490 PRESSURE: 44234000 -192.252 -289.307 105.375 -289.307 268.643 105.213 105.375 105.213 394.257 GPRESSURE: 44234000 -158.902 -200.172 -3.5059 -325.907 229.221 188.118 -59.3375 -32.4228 493.621 PRESSAVG: 44234000 -20.5533 -99.0974 44.3682 -99.0974 -6.17531 24.4671 44.3682 24.4671 -8.37162 GPRESSAVG: 44234000 -20.3865 -98.5049 44.744 -100.169 -6.26966 24.5978 44.0771 25.0083 -8.35192 TIMING: 44234000 CPU: 51452.6, 0.00921036/step Wall: 51452.6, 0.00921036/step, 14.7519 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44234000 1923.0168 10615.8479 6826.0769 95.2096 -81210.5420 470.6245 0.0000 0.0000 24572.6015 -36707.1650 312.2718 -61279.7665 -36531.7541 312.0167 156.8828 187.9799 351326.3501 -11.7001 -11.6694 PRESSURE: 44234500 480.737 -176.531 -65.0769 -176.531 -227.198 264.191 -65.0769 264.191 17.8583 GPRESSURE: 44234500 424.289 -150.556 25.3056 -99.8413 -131.718 218.339 38.6164 364.755 15.4257 PRESSAVG: 44234500 51.5129 -36.9379 -38.9615 -36.9379 -8.12416 20.4397 -38.9615 20.4397 0.335726 GPRESSAVG: 44234500 52.6227 -37.0269 -40.0452 -36.9211 -9.78275 21.5634 -38.9517 19.5513 1.06764 TIMING: 44234500 CPU: 51457.3, 0.00934244/step Wall: 51457.3, 0.00934244/step, 14.9622 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44234500 1926.2878 10420.6045 6823.0130 87.9567 -81355.4288 678.7303 0.0000 0.0000 24465.5106 -36953.3259 310.9109 -61418.8365 -36770.5868 312.0449 90.4657 102.6656 349755.6744 14.5748 14.6359 LDB: ============= START OF LOAD BALANCING ============== 51459.8 LDB: ============== END OF LOAD BALANCING =============== 51459.8 LDB: =============== DONE WITH MIGRATION ================ 51459.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51460.1 LDB: Largest compute 3084 load 0.044812 is 13.6% of average load 0.329232 LDB: Average compute 0.011217 is 3.4% of average load 0.329232 LDB: TIME 51460.1 LOAD: AVG 0.329232 MAX 0.353734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51460.1 LOAD: AVG 0.329232 MAX 0.353734 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51460.1 LOAD: AVG 0.329232 MAX 0.346945 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51460.1 LDB: =============== DONE WITH MIGRATION ================ 51460.1 Info: useSync: 1 useProxySync: 0 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 95.4683 57.9471 315.652 57.9471 -177.594 -405.462 315.652 -405.462 -134.745 GPRESSURE: 44235000 76.8623 143.149 341.333 36.4196 -158.119 -301.356 280.595 -472.795 -110.933 PRESSAVG: 44235000 41.4706 9.97776 16.7983 9.97776 -23.2222 90.4642 16.7983 90.4642 -0.82243 GPRESSAVG: 44235000 41.7473 10.7273 15.2843 9.09779 -22.56 89.6473 17.1681 89.2636 -1.08258 TIMING: 44235000 CPU: 51461.9, 0.00929421/step Wall: 51461.9, 0.00929421/step, 14.8836 hours remaining, 3907.921875 MB of memory 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 1896.5038 10379.4044 6849.0405 95.2564 -81448.5654 538.6424 0.0000 0.0000 24510.4729 -37179.2450 311.4823 -61689.7179 -37017.0492 310.5529 -72.2900 -64.0633 351436.7431 5.8086 6.0349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44235000 PRESSURE: 44235500 -194.705 93.1457 -200.804 93.1457 283.316 -296.717 -200.804 -296.717 348.111 GPRESSURE: 44235500 -267.724 60.6061 -217.748 69.7848 285.406 -207.424 -228.984 -361.502 469.32 PRESSAVG: 44235500 -32.6089 14.424 24.6543 14.424 18.5563 42.7639 24.6543 42.7639 2.04317 GPRESSAVG: 44235500 -33.4598 12.9864 23.835 14.4148 19.7101 42.3408 24.0821 42.7662 2.33833 TIMING: 44235500 CPU: 51466.6, 0.00923549/step Wall: 51466.6, 0.00923548/step, 14.7883 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44235500 1906.8842 10419.4232 6867.3185 71.0786 -81559.2190 662.9642 0.0000 0.0000 24521.0314 -37110.5190 311.6165 -61631.5504 -36929.6131 310.5354 145.5738 162.3340 350010.3656 -4.0032 -3.8038 PRESSURE: 44236000 -716.33 239.537 -23.3012 239.537 -170.039 508.268 -23.3012 508.268 -545.177 GPRESSURE: 44236000 -713.298 179.568 -3.3932 160.585 -46.0649 551.168 -97.032 503.341 -525.355 PRESSAVG: 44236000 -6.92927 6.14324 14.7474 6.14324 -18.4526 36.1687 14.7474 36.1687 43.5027 GPRESSAVG: 44236000 -8.72244 7.42393 16.088 5.71711 -20.0961 37.1279 16.9712 36.8541 44.1604 TIMING: 44236000 CPU: 51471.2, 0.00923867/step Wall: 51471.2, 0.00923867/step, 14.7921 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44236000 1957.1666 10422.9919 6901.3281 85.3485 -81266.9559 509.1331 0.0000 0.0000 24291.2688 -37099.7189 308.6966 -61390.9877 -36922.2972 310.1608 -477.1821 -428.2396 350142.3595 6.0403 5.1140 LDB: ============= START OF LOAD BALANCING ============== 51474.6 LDB: ============== END OF LOAD BALANCING =============== 51474.6 LDB: =============== DONE WITH MIGRATION ================ 51474.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51474.9 LDB: Largest compute 732 load 0.041759 is 12.7% of average load 0.328458 LDB: Average compute 0.011230 is 3.4% of average load 0.328458 LDB: TIME 51474.9 LOAD: AVG 0.328458 MAX 0.358231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51474.9 LOAD: AVG 0.328458 MAX 0.358231 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51474.9 LOAD: AVG 0.328458 MAX 0.34611 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51474.9 LDB: =============== DONE WITH MIGRATION ================ 51474.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44236500 -308.567 76.4483 123.794 76.4483 -197.559 18.5463 123.794 18.5463 -780.6 GPRESSURE: 44236500 -344.466 115.419 252.815 88.2476 -195.755 138.913 143.135 15.5725 -636.795 PRESSAVG: 44236500 -23.1539 -31.6683 -24.7186 -31.6683 29.065 50.064 -24.7186 50.064 32.9012 GPRESSAVG: 44236500 -21.3719 -31.7165 -24.3965 -30.6052 27.0464 49.4746 -26.0304 50.1535 34.0341 TIMING: 44236500 CPU: 51475.8, 0.00927964/step Wall: 51475.8, 0.00927964/step, 14.8564 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44236500 1919.5552 10442.4527 6835.5411 105.2592 -81099.4367 377.2843 0.0000 0.0000 24373.3418 -37046.0024 309.7396 -61419.3443 -36878.1815 309.8612 -428.9087 -392.3386 350177.3878 12.9374 13.2362 PRESSURE: 44237000 322.513 26.6355 129.8 26.6355 8.65697 26.6834 129.8 26.6834 515.054 GPRESSURE: 44237000 117.574 61.1261 301.539 25.6117 299.716 -22.1906 284.351 -161.609 532.272 PRESSAVG: 44237000 -54.5059 -11.9069 56.2466 -11.9069 47.348 1.02753 56.2466 1.02753 -6.61419 GPRESSAVG: 44237000 -53.5478 -11.1324 57.9563 -12.826 49.111 -0.218458 55.5957 1.13724 -6.46875 TIMING: 44237000 CPU: 51480.4, 0.00922593/step Wall: 51480.4, 0.00922593/step, 14.7692 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44237000 1834.2153 10425.0177 6864.5656 81.2469 -81410.2955 509.7986 0.0000 0.0000 24335.2465 -37360.2049 309.2555 -61695.4514 -37189.2521 310.2374 282.0746 316.5205 348861.9700 -4.5907 -3.6352 PRESSURE: 44237500 179.395 -310.914 54.0889 -310.914 -162.611 312.14 54.0889 312.14 199.465 GPRESSURE: 44237500 209.809 -235.925 12.3009 -335.364 -96.1685 336.612 -47.2998 350.82 144.882 PRESSAVG: 44237500 30.7103 7.64653 63.059 7.64653 -31.3741 -24.1247 63.059 -24.1247 -10.7142 GPRESSAVG: 44237500 28.9379 5.51451 63.2349 8.33919 -30.6749 -21.9889 64.0964 -24.5546 -9.98491 TIMING: 44237500 CPU: 51485.1, 0.00929312/step Wall: 51485.1, 0.00929312/step, 14.8754 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44237500 1886.1595 10395.6746 6910.7018 88.7778 -81574.1876 409.4754 0.0000 0.0000 24264.7079 -37618.6906 308.3591 -61883.3985 -37443.1391 308.5018 72.0831 86.1742 349038.7757 -3.7927 -3.9073 LDB: ============= START OF LOAD BALANCING ============== 51489.4 LDB: ============== END OF LOAD BALANCING =============== 51489.4 LDB: =============== DONE WITH MIGRATION ================ 51489.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51489.8 LDB: Largest compute 238 load 0.040773 is 12.4% of average load 0.329634 LDB: Average compute 0.011257 is 3.4% of average load 0.329634 LDB: TIME 51489.8 LOAD: AVG 0.329634 MAX 0.35909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51489.8 LOAD: AVG 0.329634 MAX 0.35909 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51489.8 LOAD: AVG 0.329634 MAX 0.347531 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51489.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51489.8 PRESSURE: 44238000 -281.431 186.163 -89.353 186.163 176.282 -7.66568 -89.353 -7.66568 -0.493493 GPRESSURE: 44238000 -173.048 60.8643 -177.078 151.794 121.499 -16.8214 -89.6495 96.3567 56.3487 PRESSAVG: 44238000 -41.5882 -5.23951 24.6971 -5.23951 22.2522 16.2209 24.6971 16.2209 9.71594 GPRESSAVG: 44238000 -40.3165 -4.82183 24.915 -4.63678 21.7676 15.1302 25.5631 14.8873 8.33745 TIMING: 44238000 CPU: 51489.8, 0.00939334/step Wall: 51489.8, 0.00939334/step, 15.0346 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44238000 1885.4971 10480.8188 6832.2938 84.0970 -81577.3235 653.6077 0.0000 0.0000 24320.2239 -37320.7852 309.0646 -61641.0091 -37144.7043 308.9106 -35.2141 1.5999 349302.0704 -3.2067 -3.4038 PRESSURE: 44238500 -317.851 -91.6479 107.026 -91.6479 -297.678 -31.4164 107.026 -31.4164 223.387 GPRESSURE: 44238500 -445.609 -123.962 78.3249 -202.797 -225.569 70.7485 55.5276 -49.0562 364.26 PRESSAVG: 44238500 -4.10017 30.5501 -6.81099 30.5501 -48.4453 -23.8959 -6.81099 -23.8959 -12.8625 GPRESSAVG: 44238500 -2.8902 30.843 -6.48897 30.9635 -49.9495 -23.2251 -5.89576 -25.9245 -11.9671 TIMING: 44238500 CPU: 51494.5, 0.0094399/step Wall: 51494.5, 0.0094399/step, 15.1078 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44238500 1895.5387 10371.4325 6853.4588 83.4518 -81403.4560 526.4359 0.0000 0.0000 24404.5779 -37268.5604 310.1366 -61673.1383 -37088.3353 309.6858 -130.7139 -102.3057 349762.7254 -21.8026 -21.6023 PRESSURE: 44239000 -55.166 -110.664 81.3881 -110.664 -446.313 -34.5143 81.3881 -34.5143 73.8258 GPRESSURE: 44239000 57.5277 -47.5556 188.935 -170.639 -311.226 66.858 -156.317 -48.9721 -71.201 PRESSAVG: 44239000 -19.4147 9.29038 6.75484 9.29038 -22.9817 -27.1868 6.75484 -27.1868 49.5208 GPRESSAVG: 44239000 -18.4607 8.30613 5.78994 8.06742 -24.6749 -29.0288 7.56817 -26.2114 50.6933 TIMING: 44239000 CPU: 51499.2, 0.00940147/step Wall: 51499.2, 0.00940147/step, 15.045 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44239000 1888.2954 10426.4943 6850.8825 86.7292 -81433.2631 507.3695 0.0000 0.0000 24502.3132 -37171.1790 311.3786 -61673.4922 -36983.4166 310.9824 -142.5511 -108.2997 348896.9224 2.3748 2.5192 LDB: ============= START OF LOAD BALANCING ============== 51504.5 LDB: ============== END OF LOAD BALANCING =============== 51504.5 LDB: =============== DONE WITH MIGRATION ================ 51504.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51504.8 LDB: Largest compute 238 load 0.043004 is 13.1% of average load 0.329043 LDB: Average compute 0.011245 is 3.4% of average load 0.329043 LDB: TIME 51504.8 LOAD: AVG 0.329043 MAX 0.360195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51504.8 LOAD: AVG 0.329043 MAX 0.360195 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51504.8 LOAD: AVG 0.329043 MAX 0.346924 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51504.8 LDB: =============== DONE WITH MIGRATION ================ 51504.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44239500 322.053 -120.191 -203.37 -120.191 472.965 452.859 -203.37 452.859 -440.81 GPRESSURE: 44239500 383.039 -123.239 -159.864 -239.472 350.773 329.305 -59.8347 559.161 -301.051 PRESSAVG: 44239500 28.545 -25.6003 4.27398 -25.6003 -18.3478 1.25747 4.27398 1.25747 6.38388 GPRESSAVG: 44239500 27.8181 -25.1791 2.26771 -25.1243 -19.3174 1.66458 4.57181 3.57792 6.27071 TIMING: 44239500 CPU: 51503.9, 0.00934251/step Wall: 51503.9, 0.00934251/step, 14.9493 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44239500 1897.9734 10379.9800 6895.4412 89.4221 -81358.7284 594.7519 0.0000 0.0000 24508.0063 -36993.1533 311.4509 -61501.1596 -36800.0675 310.8076 118.0693 144.2537 350310.3212 5.5271 4.9238 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 243.781 -81.6338 453.593 -81.6338 -9.9578 178.753 453.593 178.753 -24.8599 GPRESSURE: 44240000 128.619 -70.5968 535.133 -4.41691 110.114 132.373 423.789 75.2113 15.2778 PRESSAVG: 44240000 19.4896 -26.7056 -20.4138 -26.7056 4.96518 54.3185 -20.4138 54.3185 3.94608 GPRESSAVG: 44240000 18.2429 -27.5659 -19.7218 -26.8639 6.01753 55.2681 -23.6158 52.1151 3.63029 TIMING: 44240000 CPU: 51508.5, 0.00926478/step Wall: 51508.5, 0.00926478/step, 14.8237 hours remaining, 3907.921875 MB of memory 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 1896.3081 10451.7425 6841.6736 98.3802 -81374.1227 532.2698 0.0000 0.0000 24425.4303 -37128.3181 310.4015 -61553.7484 -36947.2444 311.5292 69.6545 84.6704 349370.7562 9.4670 9.2969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44240000 PRESSURE: 44240500 -65.7053 -171.527 -74.8427 -171.527 -560.462 264.369 -74.8427 264.369 87.6139 GPRESSURE: 44240500 -187.605 -109.346 31.5358 -138.516 -383.92 137.043 -20.6775 318.67 144.936 PRESSAVG: 44240500 -9.87031 42.2223 26.4607 42.2223 -12.2189 65.5496 26.4607 65.5496 1.90865 GPRESSAVG: 44240500 -11.256 42.7703 26.3641 41.199 -12.4074 63.1312 28.164 67.3641 2.81314 TIMING: 44240500 CPU: 51513.1, 0.00924257/step Wall: 51513.1, 0.00924257/step, 14.7868 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44240500 1920.8285 10468.4526 6867.0703 93.0168 -81271.3682 496.8187 0.0000 0.0000 24335.6675 -37089.5137 309.2608 -61425.1813 -36915.9991 310.3676 -179.5179 -142.1966 350280.5482 -6.7269 -6.9501 LDB: ============= START OF LOAD BALANCING ============== 51519.3 LDB: ============== END OF LOAD BALANCING =============== 51519.3 LDB: =============== DONE WITH MIGRATION ================ 51519.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51519.7 LDB: Largest compute 732 load 0.044755 is 13.6% of average load 0.329761 LDB: Average compute 0.011242 is 3.4% of average load 0.329761 LDB: TIME 51519.7 LOAD: AVG 0.329761 MAX 0.358849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51519.7 LOAD: AVG 0.329761 MAX 0.358849 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51519.7 LOAD: AVG 0.329761 MAX 0.347495 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51519.7 LDB: =============== DONE WITH MIGRATION ================ 51519.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44241000 13.1718 -121.696 -221.815 -121.696 -258.551 98.8537 -221.815 98.8537 -354.079 GPRESSURE: 44241000 83.4789 -238.817 -84.7721 -45.3318 -205.27 -6.78305 -134.705 -56.8189 -498.821 PRESSAVG: 44241000 -25.1493 35.3748 77.0047 35.3748 21.2315 32.3708 77.0047 32.3708 9.34334 GPRESSAVG: 44241000 -25.9076 36.3179 77.0131 35.6987 20.597 32.0749 79.0203 33.0759 8.70981 TIMING: 44241000 CPU: 51517.8, 0.00928783/step Wall: 51517.8, 0.00928783/step, 14.858 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44241000 1945.1664 10503.6898 6840.7520 92.8907 -81200.0192 413.8760 0.0000 0.0000 24381.3270 -37022.3173 309.8411 -61403.6443 -36841.9381 310.8167 -199.8195 -206.8706 349830.6806 1.8085 1.1331 PRESSURE: 44241500 -213.108 -128.479 -89.5969 -128.479 -35.1255 396.672 -89.5969 396.672 197.795 GPRESSURE: 44241500 -338.196 -266.321 -42.8311 -32.8168 89.6652 311.809 212.988 52.0958 197.547 PRESSAVG: 44241500 -22.0361 -2.90322 -14.5287 -2.90322 -2.2288 -9.25503 -14.5287 -9.25503 -20.9778 GPRESSAVG: 44241500 -22.9941 -2.30407 -14.1146 -2.63831 -1.27001 -8.35328 -14.1851 -10.5989 -21.7448 TIMING: 44241500 CPU: 51522.4, 0.00927202/step Wall: 51522.4, 0.00927202/step, 14.8314 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44241500 1874.0224 10470.8998 6904.0135 90.0683 -81495.0149 649.9353 0.0000 0.0000 24442.5649 -37063.5107 310.6193 -61506.0756 -36886.9349 310.0754 -16.8129 -16.9946 348494.8090 -15.0809 -15.3363 PRESSURE: 44242000 297.409 -296.439 -407.878 -296.439 16.5906 -203.244 -407.878 -203.244 -143.601 GPRESSURE: 44242000 295.79 -284.522 -276.512 -294.124 10.2498 -191.268 -276.238 -6.67483 -53.3135 PRESSAVG: 44242000 20.2083 14.7155 -12.7868 14.7155 -14.5749 37.7718 -12.7868 37.7718 -15.1328 GPRESSAVG: 44242000 21.1145 15.4664 -14.0002 12.0543 -15.0176 37.894 -12.2872 40.8379 -14.4179 TIMING: 44242000 CPU: 51527.1, 0.00934785/step Wall: 51527.1, 0.00934785/step, 14.9514 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44242000 1889.5367 10519.2863 6939.1833 85.4651 -81233.5450 503.9808 0.0000 0.0000 24418.6416 -36877.4513 310.3153 -61296.0928 -36699.0017 310.9043 56.7997 84.2423 349276.1659 -3.1664 -2.7736 PRESSURE: 44242500 -183.588 -97.893 -149.673 -97.893 -241.394 150.597 -149.673 150.597 -121.257 GPRESSURE: 44242500 -92.3084 -55.4285 -248.984 -148.623 -179.611 293.991 -256.486 -30.4269 -184.677 PRESSAVG: 44242500 17.5321 -56.0225 -43.0549 -56.0225 -10.7646 86.175 -43.0549 86.175 -7.84065 GPRESSAVG: 44242500 18.6225 -58.3263 -43.2823 -54.9296 -12.3924 88.7758 -43.3171 82.5151 -6.97917 TIMING: 44242500 CPU: 51531.7, 0.00929912/step Wall: 51531.7, 0.00929912/step, 14.8721 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44242500 1899.3971 10387.4695 6891.6006 86.4969 -81143.4835 476.7193 0.0000 0.0000 24267.1783 -37134.6219 308.3905 -61401.8002 -36960.9087 310.2198 -182.0798 -152.1988 351142.0095 -0.3577 -0.2497 LDB: ============= START OF LOAD BALANCING ============== 51534.2 LDB: ============== END OF LOAD BALANCING =============== 51534.2 LDB: =============== DONE WITH MIGRATION ================ 51534.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51534.6 LDB: Largest compute 3084 load 0.044915 is 13.7% of average load 0.328999 LDB: Average compute 0.011225 is 3.4% of average load 0.328999 LDB: TIME 51534.6 LOAD: AVG 0.328999 MAX 0.353742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51534.6 LOAD: AVG 0.328999 MAX 0.353742 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51534.6 LOAD: AVG 0.328999 MAX 0.34668 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51534.6 LDB: =============== DONE WITH MIGRATION ================ 51534.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44243000 290.398 15.7565 382.818 15.7565 312.788 -193.424 382.818 -193.424 -127.771 GPRESSURE: 44243000 384.636 -96.6932 332.017 52.9253 250.709 -106.49 395.874 -217.609 -80.5808 PRESSAVG: 44243000 16.5861 -49.3823 -1.74704 -49.3823 -8.85827 55.632 -1.74704 55.632 -20.628 GPRESSAVG: 44243000 17.986 -49.6562 0.770302 -50.8681 -7.97687 53.0813 -2.89577 56.7792 -20.0554 TIMING: 44243000 CPU: 51536.4, 0.00929712/step Wall: 51536.4, 0.00929712/step, 14.8676 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44243000 1905.8275 10397.7039 6897.6746 84.4773 -81713.4879 710.3131 0.0000 0.0000 24516.7594 -37200.7320 311.5622 -61717.4914 -37013.2187 309.3493 158.4716 184.9212 349710.2358 -4.3001 -3.3488 PRESSURE: 44243500 252.763 -68.9769 -236.084 -68.9769 561.248 -66.2355 -236.084 -66.2355 155.64 GPRESSURE: 44243500 239.385 -70.8191 -233.256 -34.9858 502.198 -137.098 -189.664 -56.9003 223.537 PRESSAVG: 44243500 29.4103 -2.48086 3.01966 -2.48086 -28.1798 13.4612 3.01966 13.4612 -24.2742 GPRESSAVG: 44243500 29.7465 -4.04014 3.35077 -0.9866 -28.7012 14.2578 4.26815 12.7292 -24.4976 TIMING: 44243500 CPU: 51541, 0.00926638/step Wall: 51541, 0.00926638/step, 14.8172 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44243500 1888.4319 10372.3159 6885.0110 99.5903 -81223.8407 658.7570 0.0000 0.0000 24390.5125 -36929.2221 309.9578 -61319.7345 -36739.4830 310.2446 323.2170 321.7066 349592.8283 -7.6812 -7.8174 PRESSURE: 44244000 183.527 79.1944 168.418 79.1944 -297.339 114.567 168.418 114.567 126.336 GPRESSURE: 44244000 293.177 64.1744 236.6 212.772 -407.521 127.38 135.595 114.65 137.582 PRESSAVG: 44244000 8.32495 -10.2258 -5.47787 -10.2258 -91.1358 40.5349 -5.47787 40.5349 -1.2865 GPRESSAVG: 44244000 8.8466 -9.25467 -7.23759 -11.2594 -90.0756 39.4315 -5.19547 43.2489 -1.10742 TIMING: 44244000 CPU: 51545.6, 0.00921615/step Wall: 51545.6, 0.00921615/step, 14.7356 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44244000 1934.3566 10502.1441 6880.0285 92.9461 -81453.9782 733.2880 0.0000 0.0000 24664.3787 -36646.8361 313.4381 -61311.2148 -36455.6295 311.4617 4.1747 7.7461 349907.8355 -28.0324 -27.4455 LDB: ============= START OF LOAD BALANCING ============== 51549 LDB: ============== END OF LOAD BALANCING =============== 51549 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51549 LDB: ============= START OF LOAD BALANCING ============== 51549.4 LDB: Largest compute 3084 load 0.044330 is 13.5% of average load 0.328390 LDB: Average compute 0.011215 is 3.4% of average load 0.328390 LDB: TIME 51549.4 LOAD: AVG 0.32839 MAX 0.355777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51549.4 LOAD: AVG 0.32839 MAX 0.355777 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51549.4 LOAD: AVG 0.32839 MAX 0.346179 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51549.4 LDB: =============== DONE WITH MIGRATION ================ 51549.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44244500 -932.345 -227.545 -66.0767 -227.545 -1003.95 -358.177 -66.0767 -358.177 37.8812 GPRESSURE: 44244500 -818.317 -201.927 -110.865 -233.581 -932.507 -335.566 17.973 -0.75321 -82.5661 PRESSAVG: 44244500 -12.4655 -19.8436 -76.7948 -19.8436 -14.9711 37.386 -76.7948 37.386 -13.4269 GPRESSAVG: 44244500 -14.5225 -18.2577 -77.9547 -19.1427 -15.2877 39.1032 -77.7551 35.9459 -13.8325 TIMING: 44244500 CPU: 51550.2, 0.00924925/step Wall: 51550.2, 0.00924925/step, 14.7872 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44244500 1926.5386 10664.1732 6868.4711 88.5279 -80961.8541 457.8419 0.0000 0.0000 24372.6155 -36583.6859 309.7304 -60956.3014 -36400.1127 312.3008 -632.8048 -611.1299 351579.2716 -13.6211 -14.5476 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 1.17495 75.0784 219.891 75.0784 -205.521 158.645 219.891 158.645 78.631 GPRESSURE: 44245000 99.9637 -3.21522 286.948 36.5736 -101.702 185.569 146.183 150.77 -75.7296 PRESSAVG: 44245000 9.35112 -6.5091 -105.876 -6.5091 -80.2226 65.2896 -105.876 65.2896 1.81734 GPRESSAVG: 44245000 9.83394 -7.08643 -104.681 -6.32991 -81.4284 64.5578 -105.976 64.5406 2.06565 TIMING: 44245000 CPU: 51554.9, 0.00935897/step Wall: 51554.9, 0.00935897/step, 14.9614 hours remaining, 3907.921875 MB of memory 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 1924.3236 10463.0603 6845.8518 92.5505 -81459.9297 573.0654 0.0000 0.0000 24653.3888 -36907.6892 313.2985 -61561.0781 -36726.0950 311.7688 -41.9050 -25.8227 349747.8163 -23.0180 -23.1763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44245000 PRESSURE: 44245500 595.484 -43.6132 -219.431 -43.6132 182.753 22.2097 -219.431 22.2097 128.625 GPRESSURE: 44245500 697.853 23.017 -257.899 -95.5932 138.299 -44.8088 31.2388 80.5549 161.982 PRESSAVG: 44245500 80.2134 17.2938 -3.13647 17.2938 -19.9922 9.40759 -3.13647 9.40759 3.55089 GPRESSAVG: 44245500 79.355 14.6934 -2.49489 17.3804 -20.057 10.3987 -0.853791 11.1643 2.58421 TIMING: 44245500 CPU: 51559.6, 0.00938509/step Wall: 51559.6, 0.00938509/step, 15.0018 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44245500 1931.5665 10445.6727 6845.3986 90.3028 -81592.4508 774.5258 0.0000 0.0000 24687.4004 -36817.5841 313.7307 -61504.9845 -36632.7037 311.1669 302.2870 332.7112 350077.3148 21.2573 20.6274 LDB: ============= START OF LOAD BALANCING ============== 51563.9 LDB: ============== END OF LOAD BALANCING =============== 51563.9 LDB: =============== DONE WITH MIGRATION ================ 51563.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51564.3 LDB: Largest compute 3083 load 0.044026 is 13.4% of average load 0.328424 LDB: Average compute 0.011227 is 3.4% of average load 0.328424 LDB: TIME 51564.3 LOAD: AVG 0.328424 MAX 0.352161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51564.3 LOAD: AVG 0.328424 MAX 0.352161 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51564.3 LOAD: AVG 0.328424 MAX 0.346079 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51564.3 LDB: =============== DONE WITH MIGRATION ================ 51564.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44246000 -85.6161 319.454 -7.01893 319.454 232.088 -163.86 -7.01893 -163.86 -358.631 GPRESSURE: 44246000 -55.0126 396.969 33.8614 257.926 100.124 -55.1584 44.8124 -232.035 -195.494 PRESSAVG: 44246000 -8.30185 -28.4382 -46.0732 -28.4382 -18.8733 44.2624 -46.0732 44.2624 -2.02767 GPRESSAVG: 44246000 -7.12996 -28.4695 -45.8347 -27.3632 -18.3376 45.8456 -46.3259 43.5752 -3.03669 TIMING: 44246000 CPU: 51564.3, 0.00929443/step Wall: 51564.3, 0.00929444/step, 14.8556 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44246000 1871.7576 10516.8999 6879.2896 96.5838 -81686.4105 705.7931 0.0000 0.0000 24525.6080 -37090.4784 311.6746 -61616.0864 -36911.4087 311.1067 -70.7196 -50.1275 350328.7055 -9.7343 -9.5014 PRESSURE: 44246500 -236.742 -3.2368 -353.659 -3.2368 -333.594 529.705 -353.659 529.705 585.226 GPRESSURE: 44246500 -319.691 122.098 -205.055 -73.9986 -292.7 472.647 -233.259 470.697 647.469 PRESSAVG: 44246500 6.66844 -33.4865 14.8632 -33.4865 26.651 15.7162 14.8632 15.7162 4.81445 GPRESSAVG: 44246500 7.03253 -33.8859 14.7305 -32.4684 25.0372 15.8799 14.8397 17.1533 4.66139 TIMING: 44246500 CPU: 51568.9, 0.00929221/step Wall: 51568.9, 0.00929221/step, 14.8508 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44246500 1881.5734 10487.5610 6893.0073 83.4310 -81248.5870 488.9820 0.0000 0.0000 24284.5175 -37129.5148 308.6108 -61414.0323 -36953.1482 310.6197 4.9635 11.6924 350674.3700 12.7113 12.2437 PRESSURE: 44247000 133.901 21.9695 -269.876 21.9695 184.674 -460.325 -269.876 -460.325 225.216 GPRESSURE: 44247000 296.658 115.423 -311.5 110.55 13.3725 -573.139 -227.69 -457.991 373.085 PRESSAVG: 44247000 78.5334 -2.90242 -48.5071 -2.90242 -80.3196 54.4953 -48.5071 54.4953 -5.98332 GPRESSAVG: 44247000 78.3427 -2.40459 -49.3083 -2.47518 -79.3793 54.519 -49.2547 55.484 -5.1333 TIMING: 44247000 CPU: 51573.6, 0.00933115/step Wall: 51573.6, 0.00933115/step, 14.9117 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44247000 1840.0165 10495.0132 6844.3933 93.1823 -81310.5871 447.9275 0.0000 0.0000 24395.9860 -37194.0683 310.0274 -61590.0543 -37010.2634 310.2213 181.2637 227.7051 348630.7568 -2.5898 -2.0566 LDB: ============= START OF LOAD BALANCING ============== 51578.8 LDB: ============== END OF LOAD BALANCING =============== 51578.8 LDB: =============== DONE WITH MIGRATION ================ 51578.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51579.2 LDB: Largest compute 166 load 0.041111 is 12.5% of average load 0.329622 LDB: Average compute 0.011273 is 3.4% of average load 0.329622 LDB: TIME 51579.2 LOAD: AVG 0.329622 MAX 0.359829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51579.2 LOAD: AVG 0.329622 MAX 0.359829 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51579.2 LOAD: AVG 0.329622 MAX 0.347369 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51579.2 LDB: =============== DONE WITH MIGRATION ================ 51579.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44247500 -167.816 61.5062 129.688 61.5062 -356.822 131.391 129.688 131.391 -72.5908 GPRESSURE: 44247500 -8.94299 26.9096 267.524 81.6765 -266.325 233.486 125.202 115.719 -177.08 PRESSAVG: 44247500 24.3091 -13.1665 0.975684 -13.1665 -38.7874 -24.5067 0.975684 -24.5067 12.9896 GPRESSAVG: 44247500 23.5803 -13.5528 1.52456 -11.7069 -39.693 -24.1109 0.748079 -25.4104 12.5992 TIMING: 44247500 CPU: 51578.2, 0.00932483/step Wall: 51578.2, 0.00932483/step, 14.9003 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44247500 1879.8536 10323.9726 6862.6974 89.1662 -81741.0400 653.3442 0.0000 0.0000 24588.0186 -37343.9873 312.4677 -61932.0059 -37164.9540 309.6210 -199.0761 -150.7828 349137.3810 -0.4962 -1.1712 PRESSURE: 44248000 92.7727 -234.328 -317.934 -234.328 -0.187986 87.1187 -317.934 87.1187 -143.924 GPRESSURE: 44248000 25.7091 -211.211 -258.199 -255.697 160.962 108.477 -207.412 170.775 -163.084 PRESSAVG: 44248000 1.41449 12.0046 -42.3729 12.0046 -17.347 -9.91008 -42.3729 -9.91008 -11.1554 GPRESSAVG: 44248000 0.444381 12.0394 -43.9714 13.1636 -15.5923 -10.0534 -43.3462 -11.4355 -10.3913 TIMING: 44248000 CPU: 51582.9, 0.00931517/step Wall: 51582.9, 0.00931517/step, 14.8836 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44248000 1900.8651 10368.1469 6831.0339 92.1470 -81525.7152 603.2265 0.0000 0.0000 24376.7239 -37353.5718 309.7826 -61730.2958 -37173.7726 308.9143 -17.1131 7.8622 350951.6101 -9.0293 -8.5131 PRESSURE: 44248500 -180.708 136.863 -318.666 136.863 182.744 28.3197 -318.666 28.3197 -58.9891 GPRESSURE: 44248500 -198.203 270.666 -280.519 257.905 116.22 34.9388 -219.643 -80.3048 70.528 PRESSAVG: 44248500 4.95629 56.1352 -50.2464 56.1352 48.5756 8.60589 -50.2464 8.60589 46.0741 GPRESSAVG: 44248500 4.88116 59.5595 -50.2237 53.8492 48.5723 7.80341 -48.7501 8.98844 48.1343 TIMING: 44248500 CPU: 51587.5, 0.00928942/step Wall: 51587.5, 0.00928942/step, 14.8411 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44248500 1885.7043 10386.9817 6788.4600 79.3453 -81148.0560 489.9387 0.0000 0.0000 23966.9643 -37550.6618 304.5753 -61517.6261 -37374.1305 308.8428 -18.9846 -3.8183 350332.2242 33.2020 33.8626 LDB: ============= START OF LOAD BALANCING ============== 51593.7 LDB: ============== END OF LOAD BALANCING =============== 51593.7 LDB: =============== DONE WITH MIGRATION ================ 51593.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51594.1 LDB: Largest compute 454 load 0.041635 is 12.7% of average load 0.328331 LDB: Average compute 0.011239 is 3.4% of average load 0.328331 LDB: TIME 51594.1 LOAD: AVG 0.328331 MAX 0.355287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51594.1 LOAD: AVG 0.328331 MAX 0.355287 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51594.1 LOAD: AVG 0.328331 MAX 0.345716 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51594.1 LDB: =============== DONE WITH MIGRATION ================ 51594.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44249000 -363.197 164.826 271.178 164.826 -638.114 -63.1723 271.178 -63.1723 -226.827 GPRESSURE: 44249000 -203.563 148.176 94.9277 141.669 -861.241 -160.735 306.937 -170.134 -114.411 PRESSAVG: 44249000 21.3024 -66.9166 31.1142 -66.9166 31.2125 -27.6744 31.1142 -27.6744 -7.1183 GPRESSAVG: 44249000 22.2764 -68.4187 30.5945 -65.9667 30.6027 -27.9487 29.4137 -26.7884 -6.57213 TIMING: 44249000 CPU: 51592.2, 0.00930595/step Wall: 51592.2, 0.00930595/step, 14.8663 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44249000 1961.0860 10475.1403 6798.5040 87.9172 -81428.5721 335.2386 0.0000 0.0000 24326.6217 -37444.0643 309.1459 -61770.6860 -37275.9299 308.6370 -409.3795 -393.0716 350965.2104 15.1322 15.4356 PRESSURE: 44249500 187.783 56.865 376.439 56.865 233.022 -23.1862 376.439 -23.1862 440.536 GPRESSURE: 44249500 115.893 220.39 255.852 22.263 410.248 -177.422 403.925 91.0272 435.298 PRESSAVG: 44249500 20.653 1.05058 -11.519 1.05058 -18.0411 -46.6721 -11.519 -46.6721 -18.6562 GPRESSAVG: 44249500 20.5225 -0.310394 -8.44345 2.04558 -17.3811 -46.7545 -13.4515 -47.1089 -19.1953 TIMING: 44249500 CPU: 51596.8, 0.00925028/step Wall: 51596.8, 0.00925028/step, 14.776 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44249500 1912.8370 10362.2914 6879.2128 91.7463 -81619.4408 591.3471 0.0000 0.0000 24357.1208 -37424.8854 309.5335 -61782.0062 -37250.1184 309.6651 287.1136 320.4796 349472.8676 -5.3481 -5.3513 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 -546.469 -250.53 -287.007 -250.53 -136.555 154.26 -287.007 154.26 -424.771 GPRESSURE: 44250000 -404.396 -155.01 -108.689 -309.69 -241.353 113.043 -287.425 209.208 -414.867 PRESSAVG: 44250000 28.2535 3.51173 -5.42221 3.51173 -29.1185 5.34099 -5.42221 5.34099 -51.6819 GPRESSAVG: 44250000 28.7506 5.21242 -7.87481 1.76097 -28.6276 6.06036 -5.32653 6.20249 -52.9623 TIMING: 44250000 CPU: 51601.5, 0.00931376/step Wall: 51601.5, 0.00931375/step, 14.8761 hours remaining, 3907.921875 MB of memory 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 1881.6906 10670.0512 6809.6052 82.0977 -81562.9122 604.0858 0.0000 0.0000 24498.8812 -37016.5005 311.3350 -61515.3817 -36849.2075 310.3109 -369.2650 -353.5388 349563.3801 -17.5157 -17.6131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44250000 PRESSURE: 44250500 408.298 -2.72512 -231.904 -2.72512 -39.071 107.178 -231.904 107.178 398.745 GPRESSURE: 44250500 393.372 37.4129 -186.819 0.282297 -54.918 164.061 -393.195 99.9016 437.943 PRESSAVG: 44250500 31.6324 -37.9221 34.7248 -37.9221 -17.0957 -62.7566 34.7248 -62.7566 4.76863 GPRESSAVG: 44250500 31.2487 -40.0507 32.6646 -36.4677 -18.0041 -64.5395 33.8341 -62.2694 5.71462 TIMING: 44250500 CPU: 51606.1, 0.00927571/step Wall: 51606.1, 0.00927571/step, 14.8141 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44250500 1874.2990 10444.9625 6877.0179 91.3785 -81587.1054 679.4791 0.0000 0.0000 24416.1094 -37203.8591 310.2831 -61619.9684 -37025.8643 310.8078 255.9904 258.7992 349073.1049 6.4351 6.3197 LDB: ============= START OF LOAD BALANCING ============== 51608.6 LDB: ============== END OF LOAD BALANCING =============== 51608.6 LDB: =============== DONE WITH MIGRATION ================ 51608.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51608.9 LDB: Largest compute 3083 load 0.046306 is 14.0% of average load 0.330324 LDB: Average compute 0.011253 is 3.4% of average load 0.330324 LDB: TIME 51608.9 LOAD: AVG 0.330324 MAX 0.354325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51608.9 LOAD: AVG 0.330324 MAX 0.354325 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51608.9 LOAD: AVG 0.330324 MAX 0.348053 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51609 LDB: =============== DONE WITH MIGRATION ================ 51609 Info: useSync: 1 useProxySync: 0 PRESSURE: 44251000 486.88 70.8158 42.3915 70.8158 -510.284 272.217 42.3915 272.217 160.266 GPRESSURE: 44251000 525.689 3.86337 131.11 -48.7841 -269.08 277.996 -9.39728 188.685 -4.79877 PRESSAVG: 44251000 -42.7754 -23.2714 28.9069 -23.2714 -12.1469 7.38754 28.9069 7.38754 -2.68789 GPRESSAVG: 44251000 -42.2042 -22.9443 29.0729 -24.262 -12.6047 9.4073 28.6404 6.28479 -2.51819 TIMING: 44251000 CPU: 51610.7, 0.00928906/step Wall: 51610.7, 0.00928906/step, 14.8341 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44251000 1919.3413 10533.4334 6896.9436 100.4036 -81552.9166 668.6761 0.0000 0.0000 24335.7541 -37098.3644 309.2619 -61434.1185 -36934.3166 310.6896 45.6209 83.9367 348740.4947 -19.2034 -19.1090 PRESSURE: 44251500 -153.515 -76.4864 398.135 -76.4864 232.855 7.42781 398.135 7.42781 774.721 GPRESSURE: 44251500 -86.0016 -116.517 340.227 3.10006 160.831 -9.31142 262.166 79.8073 783.867 PRESSAVG: 44251500 -8.68889 0.587626 32.5311 0.587626 -28.3818 16.8604 32.5311 16.8604 -2.29999 GPRESSAVG: 44251500 -10.2064 0.773941 33.4545 0.196 -27.7713 18.1251 32.8727 17.4459 -1.12614 TIMING: 44251500 CPU: 51615.4, 0.00930306/step Wall: 51615.4, 0.00930306/step, 14.8552 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44251500 1851.1503 10522.8471 6826.5955 82.0407 -81257.2062 486.9673 0.0000 0.0000 24366.1738 -37121.4315 309.6485 -61487.6053 -36950.0816 310.1651 284.6868 286.2322 350509.1455 -13.1236 -13.0346 PRESSURE: 44252000 206.69 -33.7562 -121.608 -33.7562 71.6 164.939 -121.608 164.939 97.2487 GPRESSURE: 44252000 283.925 9.42774 -143.971 -55.3597 127.296 209.009 -26.0154 199.894 -9.3382 PRESSAVG: 44252000 38.634 -66.0367 -5.50022 -66.0367 38.9957 -45.123 -5.50022 -45.123 0.915828 GPRESSAVG: 44252000 40.3112 -66.8134 -6.02099 -65.0484 37.7462 -44.1166 -4.91899 -45.2573 1.18361 TIMING: 44252000 CPU: 51620, 0.00927968/step Wall: 51620, 0.00927968/step, 14.8166 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44252000 1902.5161 10452.1536 6807.1707 93.9106 -81491.2001 710.7452 0.0000 0.0000 24330.8129 -37193.8910 309.1991 -61524.7038 -37014.7461 310.2436 125.1797 133.9608 348922.5059 26.1819 26.4137 LDB: ============= START OF LOAD BALANCING ============== 51623.4 LDB: ============== END OF LOAD BALANCING =============== 51623.4 LDB: =============== DONE WITH MIGRATION ================ 51623.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51623.8 LDB: Largest compute 1338 load 0.043545 is 13.2% of average load 0.328663 LDB: Average compute 0.011257 is 3.4% of average load 0.328663 LDB: TIME 51623.8 LOAD: AVG 0.328663 MAX 0.358604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51623.8 LOAD: AVG 0.328663 MAX 0.358604 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51623.8 LOAD: AVG 0.328663 MAX 0.346398 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51623.8 LDB: =============== DONE WITH MIGRATION ================ 51623.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44252500 167.434 93.956 -86.1502 93.956 -12.7694 54.507 -86.1502 54.507 97.5772 GPRESSURE: 44252500 238.043 23.3228 -65.4047 318.434 -70.1008 94.1934 105.24 155.82 115.129 PRESSAVG: 44252500 48.5586 -1.2853 12.6946 -1.2853 -33.8647 -6.87259 12.6946 -6.87259 -9.34071 GPRESSAVG: 44252500 47.6898 0.210494 11.8912 -3.51433 -33.7518 -6.61015 9.51158 -8.82574 -8.98106 TIMING: 44252500 CPU: 51624.7, 0.00933431/step Wall: 51624.7, 0.00933431/step, 14.9025 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44252500 1885.1933 10399.9648 6847.4306 97.2946 -81488.4431 498.3253 0.0000 0.0000 24475.8368 -37284.3976 311.0421 -61760.2345 -37096.9718 309.6190 84.0807 94.3569 348622.5603 1.7844 1.6523 PRESSURE: 44253000 -67.2912 -21.5808 117.186 -21.5808 -34.6398 -14.8557 117.186 -14.8557 -271.757 GPRESSURE: 44253000 49.4085 146.14 265.482 -218.465 -49.4859 -181.636 -38.7864 209.449 -242.572 PRESSAVG: 44253000 -7.03965 -3.99476 74.4793 -3.99476 3.14901 14.635 74.4793 14.635 -26.6105 GPRESSAVG: 44253000 -7.37889 -5.50303 72.9943 -3.63786 3.48598 16.1593 74.9574 14.3917 -26.3836 TIMING: 44253000 CPU: 51629.4, 0.00935683/step Wall: 51629.4, 0.00935683/step, 14.9371 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44253000 1928.3316 10545.4579 6870.3012 95.4991 -81373.6163 612.8054 0.0000 0.0000 24454.5769 -36866.6441 310.7719 -61321.2210 -36687.7012 311.0991 -124.5628 -80.8831 349836.1115 -10.1671 -10.0922 PRESSURE: 44253500 62.2069 -370.675 -147.589 -370.675 611.618 73.5012 -147.589 73.5012 -262.455 GPRESSURE: 44253500 88.0571 -384.369 -25.1096 -137.767 602.882 157.819 -149.128 -15.826 -253.138 PRESSAVG: 44253500 -34.4667 38.2343 3.92453 38.2343 31.0272 -16.1622 3.92453 -16.1622 -19.2143 GPRESSAVG: 44253500 -33.6121 38.2758 5.55196 36.9503 30.6538 -13.3454 2.94129 -18.6364 -18.5881 TIMING: 44253500 CPU: 51634, 0.0092502/step Wall: 51634, 0.0092502/step, 14.7656 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44253500 1867.8917 10385.9922 6856.7357 85.1739 -81130.3639 518.4772 0.0000 0.0000 24420.1703 -36995.9229 310.3347 -61416.0932 -36810.8828 310.9212 137.1231 145.9335 349978.8439 -7.5513 -7.1821 LDB: ============= START OF LOAD BALANCING ============== 51638.3 LDB: ============== END OF LOAD BALANCING =============== 51638.3 LDB: =============== DONE WITH MIGRATION ================ 51638.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51638.7 LDB: Largest compute 238 load 0.042276 is 12.8% of average load 0.329215 LDB: Average compute 0.011185 is 3.4% of average load 0.329215 LDB: TIME 51638.7 LOAD: AVG 0.329215 MAX 0.352867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51638.7 LOAD: AVG 0.329215 MAX 0.352867 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51638.7 LOAD: AVG 0.329215 MAX 0.346668 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51638.7 LDB: =============== DONE WITH MIGRATION ================ 51638.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44254000 -205.711 142.726 341.174 142.726 139.924 23.6425 341.174 23.6425 -466.59 GPRESSURE: 44254000 -238.713 42.6801 218.541 116.032 166.459 200.499 256.582 -117.413 -388.013 PRESSAVG: 44254000 -67.8994 -24.8215 8.49844 -24.8215 89.755 -3.57663 8.49844 -3.57663 -9.36828 GPRESSAVG: 44254000 -68.6462 -23.3881 8.25473 -24.5515 87.8845 -4.17795 7.31564 -3.69774 -8.26348 TIMING: 44254000 CPU: 51638.6, 0.00924517/step Wall: 51638.6, 0.00924517/step, 14.7563 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44254000 1916.2377 10361.6136 6886.2650 89.2556 -81541.3653 683.4011 0.0000 0.0000 24348.7096 -37255.8827 309.4266 -61604.5923 -37085.5195 309.5145 -177.4591 -153.4224 350527.1166 4.1624 3.6583 PRESSURE: 44254500 -96.3904 249.482 -77.1023 249.482 -598.62 76.3532 -77.1023 76.3532 331.63 GPRESSURE: 44254500 -129.085 299.892 -86.2577 139.456 -512.604 170.681 -175.429 119.164 343.751 PRESSAVG: 44254500 -24.5204 -3.67265 -13.4681 -3.67265 -13.8497 -40.5926 -13.4681 -40.5926 0.910244 GPRESSAVG: 44254500 -23.3454 -4.63649 -13.4851 -3.36203 -11.7047 -39.9042 -11.6432 -40.512 -0.102303 TIMING: 44254500 CPU: 51643.2, 0.00922033/step Wall: 51643.2, 0.00922033/step, 14.7154 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44254500 1885.6570 10371.5328 6873.4752 90.4400 -80973.7362 378.1535 0.0000 0.0000 24424.7709 -36949.7069 310.3932 -61374.4777 -36773.5598 310.4421 -121.1266 -99.3128 350254.6077 -12.4866 -11.7175 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 483.834 60.6348 224.433 60.6348 315.447 -17.4386 224.433 -17.4386 132.193 GPRESSURE: 44255000 362.115 102.143 224.937 50.7886 554.114 -109.291 -39.6441 -253.61 120.665 PRESSAVG: 44255000 -2.85201 -37.7366 19.9143 -37.7366 -10.6073 -25.4633 19.9143 -25.4633 -24.1611 GPRESSAVG: 44255000 -4.50736 -38.3722 20.6725 -37.8241 -11.6757 -26.3035 19.6115 -23.9301 -23.4399 TIMING: 44255000 CPU: 51647.9, 0.0092212/step Wall: 51647.9, 0.0092212/step, 14.7155 hours remaining, 3907.921875 MB of memory 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 1913.2296 10584.7943 6804.0455 86.5034 -81320.5145 786.4152 0.0000 0.0000 24231.1900 -36914.3365 307.9331 -61145.5265 -36737.5763 310.6707 310.4914 345.6315 350464.8319 -12.5401 -13.2077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44255000 LDB: ============= START OF LOAD BALANCING ============== 51653.1 LDB: ============== END OF LOAD BALANCING =============== 51653.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51653.1 LDB: ============= START OF LOAD BALANCING ============== 51653.5 LDB: Largest compute 732 load 0.044245 is 13.4% of average load 0.329455 LDB: Average compute 0.011234 is 3.4% of average load 0.329455 LDB: TIME 51653.5 LOAD: AVG 0.329455 MAX 0.355989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51653.5 LOAD: AVG 0.329455 MAX 0.355989 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51653.5 LOAD: AVG 0.329455 MAX 0.34731 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51653.5 LDB: =============== DONE WITH MIGRATION ================ 51653.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44255500 -10.2629 -7.87685 -116.769 -7.87685 -30.1075 -196.44 -116.769 -196.44 161.559 GPRESSURE: 44255500 59.5617 -112.516 -15.6783 -50.5799 30.2022 -213.2 -43.3947 -53.8767 89.2575 PRESSAVG: 44255500 -20.1225 -46.5655 33.8494 -46.5655 12.7207 4.15932 33.8494 4.15932 4.97648 GPRESSAVG: 44255500 -21.9145 -46.032 34.4059 -45.7153 12.0734 5.09355 36.4509 3.70491 7.06607 TIMING: 44255500 CPU: 51652.5, 0.00924783/step Wall: 51652.5, 0.00924783/step, 14.7567 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44255500 1882.7562 10519.2789 6858.0564 86.5251 -81131.6809 508.2974 0.0000 0.0000 24399.2297 -36877.5372 310.0686 -61276.7669 -36710.0638 312.0290 40.3961 59.6738 349942.3505 -0.8084 -0.9250 PRESSURE: 44256000 418.213 -565.653 -136.118 -565.653 136.64 222.652 -136.118 222.652 551.483 GPRESSURE: 44256000 573.109 -684.74 -142.026 -439.58 95.6539 180.92 -139.581 149.009 481.022 PRESSAVG: 44256000 -7.17004 -22.8616 18.4621 -22.8616 -10.7776 -10.2757 18.4621 -10.2757 8.11756 GPRESSAVG: 44256000 -7.39746 -24.5531 19.0327 -20.3862 -12.1556 -11.7878 18.3521 -10.5037 5.66356 TIMING: 44256000 CPU: 51657.1, 0.00922451/step Wall: 51657.1, 0.00922451/step, 14.7182 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44256000 1892.6614 10516.6221 6827.0779 86.8182 -81542.3862 781.4489 0.0000 0.0000 24515.8498 -36921.9079 311.5506 -61437.7576 -36742.2069 311.8611 368.7786 383.2618 346960.5786 -3.2767 -4.6298 PRESSURE: 44256500 -18.9117 -66.8254 133.549 -66.8254 -892.964 -427.057 133.549 -427.057 -304.568 GPRESSURE: 44256500 35.174 -100.402 192.521 116.361 -678.958 -447.444 -69.7661 -367.22 -458.368 PRESSAVG: 44256500 -1.06498 -41.3766 6.31256 -41.3766 52.6399 -10.2273 6.31256 -10.2273 4.21398 GPRESSAVG: 44256500 -0.574774 -39.8284 6.45375 -41.6543 54.0164 -9.66532 8.28351 -10.2824 3.71091 TIMING: 44256500 CPU: 51661.8, 0.00932189/step Wall: 51661.8, 0.00932189/step, 14.8723 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44256500 1958.5818 10425.1085 6823.3252 89.8910 -81343.3841 488.8475 0.0000 0.0000 24498.5300 -37059.1001 311.3305 -61557.6301 -36873.0623 311.1005 -405.4815 -367.3840 350183.7336 18.5963 19.0509 LDB: ============= START OF LOAD BALANCING ============== 51667.9 LDB: ============== END OF LOAD BALANCING =============== 51667.9 LDB: =============== DONE WITH MIGRATION ================ 51667.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51668.3 LDB: Largest compute 3084 load 0.044864 is 13.6% of average load 0.329174 LDB: Average compute 0.011253 is 3.4% of average load 0.329174 LDB: TIME 51668.3 LOAD: AVG 0.329174 MAX 0.352371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51668.3 LOAD: AVG 0.329174 MAX 0.352371 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51668.3 LOAD: AVG 0.329174 MAX 0.346104 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51668.3 LDB: =============== DONE WITH MIGRATION ================ 51668.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44257000 -32.0204 175.821 3.86396 175.821 190.252 -8.71289 3.86396 -8.71289 -8.15985 GPRESSURE: 44257000 92.7246 99.6067 -154.072 188.463 152.99 100.103 160.008 -4.86056 11.5898 PRESSAVG: 44257000 35.6347 -1.94532 50.7337 -1.94532 -23.7881 32.7172 50.7337 32.7172 -11.7186 GPRESSAVG: 44257000 34.5725 -0.0881178 50.8586 -1.55874 -23.6653 32.2477 50.957 30.5232 -13.4887 TIMING: 44257000 CPU: 51666.4, 0.00923599/step Wall: 51666.4, 0.00923599/step, 14.734 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44257000 1951.0439 10521.8513 6811.1905 98.7713 -81332.1572 639.8050 0.0000 0.0000 24573.5966 -36735.8986 312.2845 -61309.4952 -36561.3343 310.5946 50.0238 85.7680 348410.8379 0.0427 -0.8605 PRESSURE: 44257500 -561.704 -165.607 -155.106 -165.607 -374.326 -388.274 -155.106 -388.274 -266.285 GPRESSURE: 44257500 -518.583 -239.866 -90.1423 -6.55012 -373.218 -349.091 -101.494 -244.968 -263.485 PRESSAVG: 44257500 -21.9036 -61.5183 -52.6391 -61.5183 -14.7098 54.3306 -52.6391 54.3306 -33.6334 GPRESSAVG: 44257500 -20.7127 -62.8602 -53.3096 -62.3122 -17.1377 54.5387 -54.9855 55.359 -32.5992 TIMING: 44257500 CPU: 51671, 0.00928906/step Wall: 51671, 0.00928906/step, 14.8173 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44257500 1917.7113 10438.7800 6828.5315 89.5065 -81086.7762 550.5934 0.0000 0.0000 24526.0635 -36735.5899 311.6804 -61261.6534 -36546.0785 312.6295 -400.7716 -385.0952 350755.0673 -23.4156 -23.4832 PRESSURE: 44258000 -278.195 361.465 -260.893 361.465 -488.367 -107.559 -260.893 -107.559 232.407 GPRESSURE: 44258000 -280.19 317.833 -239.168 531.741 -472.251 30.4119 -145.491 -83.2083 247.815 PRESSAVG: 44258000 67.6022 -3.25061 -16.1219 -3.25061 -78.2742 -10.0244 -16.1219 -10.0244 19.5007 GPRESSAVG: 44258000 67.8316 -3.69129 -14.7019 -5.35773 -76.9698 -9.45024 -14.3856 -10.4499 17.434 TIMING: 44258000 CPU: 51675.6, 0.00924696/step Wall: 51675.6, 0.00924696/step, 14.7489 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44258000 1879.1469 10622.3827 6858.7521 85.1586 -81503.5115 559.2471 0.0000 0.0000 24551.2844 -36947.5397 312.0009 -61498.8241 -36768.0607 312.1052 -178.0518 -168.2088 350222.6098 2.9429 2.7653 PRESSURE: 44258500 351.994 91.5589 350.193 91.5589 286.714 81.6322 350.193 81.6322 205.105 GPRESSURE: 44258500 462.263 265.759 372.916 101.29 162.073 3.83344 266.137 -97.9356 277.237 PRESSAVG: 44258500 16.76 -62.2235 20.0051 -62.2235 -16.9531 -33.3509 20.0051 -33.3509 -6.81356 GPRESSAVG: 44258500 16.1776 -64.2043 20.9769 -62.6605 -16.2521 -34.3874 17.789 -31.2111 -5.98557 TIMING: 44258500 CPU: 51680.3, 0.00924513/step Wall: 51680.3, 0.00924513/step, 14.7447 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44258500 1863.5198 10534.0492 6785.7282 93.4263 -82025.3865 1025.1462 0.0000 0.0000 24387.3531 -37336.1637 309.9177 -61723.5168 -37156.8888 310.3204 281.2712 300.5243 350334.9225 -2.3355 -2.0200 LDB: ============= START OF LOAD BALANCING ============== 51682.7 LDB: ============== END OF LOAD BALANCING =============== 51682.7 LDB: =============== DONE WITH MIGRATION ================ 51682.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51683.1 LDB: Largest compute 3083 load 0.044940 is 13.7% of average load 0.327859 LDB: Average compute 0.011229 is 3.4% of average load 0.327859 LDB: TIME 51683.1 LOAD: AVG 0.327859 MAX 0.362546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51683.1 LOAD: AVG 0.327859 MAX 0.362546 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51683.1 LOAD: AVG 0.327859 MAX 0.345576 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51683.1 LDB: =============== DONE WITH MIGRATION ================ 51683.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44259000 -374.756 69.6864 -263.731 69.6864 91.1945 -17.8061 -263.731 -17.8061 -186.484 GPRESSURE: 44259000 -407.805 25.9092 -341.823 -75.4776 70.8988 14.1122 -186.771 49.9027 -54.1107 PRESSAVG: 44259000 -79.0765 -31.3949 -23.3399 -31.3949 40.644 -12.7316 -23.3399 -12.7316 -10.933 GPRESSAVG: 44259000 -78.4562 -31.6835 -23.5385 -30.6785 42.3305 -10.84 -22.6318 -12.0864 -11.3402 TIMING: 44259000 CPU: 51684.9, 0.00923705/step Wall: 51684.9, 0.00923705/step, 14.7305 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44259000 1949.7851 10540.8081 6786.7543 90.6310 -82008.6332 914.9398 0.0000 0.0000 24334.2982 -37391.4167 309.2434 -61725.7149 -37215.5907 309.3998 -156.6819 -130.3391 351132.2049 -16.4551 -15.8220 PRESSURE: 44259500 35.7786 -5.16964 190.508 -5.16964 -391.362 246.072 190.508 246.072 -885.933 GPRESSURE: 44259500 -54.7578 -53.0308 304.071 13.3754 -326.976 297.239 172.873 64.7499 -760.394 PRESSAVG: 44259500 -42.9348 -21.1215 -28.763 -21.1215 12.7664 -34.971 -28.763 -34.971 14.1512 GPRESSAVG: 44259500 -42.7057 -20.9893 -30.3213 -20.4628 12.3221 -35.2641 -27.7691 -35.3809 14.8849 TIMING: 44259500 CPU: 51689.5, 0.00921635/step Wall: 51689.5, 0.00921635/step, 14.6962 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44259500 1936.1486 10473.8846 6858.8843 94.2374 -81763.9697 709.9310 0.0000 0.0000 24506.8072 -37184.0766 311.4357 -61690.8838 -37001.2455 310.3951 -413.8387 -380.7095 351094.7420 -5.3391 -5.1662 PRESSURE: 44260000 -217.539 -220.729 40.0455 -220.729 184.317 -187.824 40.0455 -187.824 -127.727 GPRESSURE: 44260000 -130.53 -243.392 11.0294 -143.941 150.531 -141.883 -26.931 -208.209 -177.745 PRESSAVG: 44260000 -43.7638 -34.2027 -11.6598 -34.2027 55.5122 17.9941 -11.6598 17.9941 -17.6263 GPRESSAVG: 44260000 -46.3157 -34.0984 -11.4743 -34.3034 54.6971 18.7228 -11.1178 16.8794 -17.0231 TIMING: 44260000 CPU: 51694.1, 0.0092927/step Wall: 51694.1, 0.0092927/step, 14.8167 hours remaining, 3907.921875 MB of memory 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 1900.8779 10403.4566 6874.3130 91.7670 -81475.3797 633.0883 0.0000 0.0000 24502.5597 -37069.3171 311.3817 -61571.8769 -36897.4689 310.4007 -53.6498 -52.5812 352091.8051 -1.9593 -2.8806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44260000 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 LDB: ============= START OF LOAD BALANCING ============== 51697.5 LDB: ============== END OF LOAD BALANCING =============== 51697.5 LDB: =============== DONE WITH MIGRATION ================ 51697.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51697.9 LDB: Largest compute 3083 load 0.043045 is 13.1% of average load 0.328070 LDB: Average compute 0.011165 is 3.4% of average load 0.328070 LDB: TIME 51697.9 LOAD: AVG 0.32807 MAX 0.350863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51697.9 LOAD: AVG 0.32807 MAX 0.350863 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51697.9 LOAD: AVG 0.32807 MAX 0.344646 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51697.9 LDB: =============== DONE WITH MIGRATION ================ 51697.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44260500 339.956 263.666 35.8277 263.666 179.36 182.837 35.8277 182.837 53.3688 GPRESSURE: 44260500 287.22 342.972 94.5655 61.2818 151.235 132.713 -80.0887 263.875 155.658 PRESSAVG: 44260500 -48.9922 -19.5077 8.94928 -19.5077 15.6021 -34.1609 8.94928 -34.1609 4.8912 GPRESSAVG: 44260500 -47.5371 -16.5946 8.95641 -20.3161 13.743 -35.1172 6.64302 -33.4832 4.24516 TIMING: 44260500 CPU: 51698.8, 0.00926273/step Wall: 51698.8, 0.00926273/step, 14.7676 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44260500 1907.4229 10485.4979 6888.6605 89.5574 -81608.4112 587.2203 0.0000 0.0000 24441.7790 -37208.2733 310.6093 -61650.0523 -37046.5652 309.9107 190.8949 198.0375 349721.5312 -9.4996 -9.8497 PRESSURE: 44261000 -262.152 -574.926 147.295 -574.926 346.481 455.627 147.295 455.627 -449.986 GPRESSURE: 44261000 -109.763 -535.167 110.129 -422.515 241.181 396.176 33.3287 434.965 -389.442 PRESSAVG: 44261000 43.1464 -52.6863 -45.2595 -52.6863 -1.55544 83.7942 -45.2595 83.7942 6.34136 GPRESSAVG: 44261000 44.1578 -52.8345 -46.6045 -50.8463 -1.08104 82.6556 -45.3049 83.2058 7.28829 TIMING: 44261000 CPU: 51703.4, 0.00925352/step Wall: 51703.4, 0.00925352/step, 14.7517 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44261000 1960.9084 10524.4551 6883.7717 93.5698 -81472.9969 547.2092 0.0000 0.0000 24483.3564 -36979.7262 311.1377 -61463.0827 -36803.1525 309.9120 -121.8859 -86.0078 350546.2046 15.9774 16.7884 PRESSURE: 44261500 109.802 161.991 -92.4562 161.991 313.966 169.607 -92.4562 169.607 -288.538 GPRESSURE: 44261500 105.531 -57.3895 115.634 318.997 313.571 -51.6802 -172.446 -33.5448 -187.087 PRESSAVG: 44261500 67.731 -22.4823 -61.7493 -22.4823 -73.9381 54.6322 -61.7493 54.6322 -5.61975 GPRESSAVG: 44261500 67.2136 -24.727 -61.5902 -24.0148 -75.1479 54.0877 -58.6029 56.2012 -6.58115 TIMING: 44261500 CPU: 51708, 0.00920694/step Wall: 51708, 0.00920694/step, 14.6761 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44261500 1918.9952 10497.2844 6795.8733 88.5793 -81585.8843 789.5859 0.0000 0.0000 24449.1347 -37046.4316 310.7028 -61495.5662 -36871.1085 310.9369 45.0768 77.3383 351218.1852 -3.9423 -4.8385 LDB: ============= START OF LOAD BALANCING ============== 51712.3 LDB: ============== END OF LOAD BALANCING =============== 51712.3 LDB: =============== DONE WITH MIGRATION ================ 51712.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51712.7 LDB: Largest compute 454 load 0.043133 is 13.2% of average load 0.325932 LDB: Average compute 0.011173 is 3.4% of average load 0.325932 LDB: TIME 51712.7 LOAD: AVG 0.325932 MAX 0.35857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51712.7 LOAD: AVG 0.325932 MAX 0.35857 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51712.7 LOAD: AVG 0.325932 MAX 0.343198 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51712.7 LDB: =============== DONE WITH MIGRATION ================ 51712.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44262000 -192.096 257.026 -71.8202 257.026 510.314 108.77 -71.8202 108.77 81.9661 GPRESSURE: 44262000 -118.398 69.3936 -39.2269 207.94 485.499 94.9014 -117.942 -51.9088 99.1243 PRESSAVG: 44262000 -47.2717 -62.4029 -29.2951 -62.4029 3.36967 -24.673 -29.2951 -24.673 -22.6967 GPRESSAVG: 44262000 -48.6462 -60.6691 -27.2018 -62.7111 3.19491 -24.7197 -28.5998 -25.043 -22.8254 TIMING: 44262000 CPU: 51712.6, 0.00923565/step Wall: 51712.6, 0.00923565/step, 14.7206 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44262000 1887.5427 10499.3783 6824.8281 91.1154 -81472.3905 724.3713 0.0000 0.0000 24503.8879 -36941.2669 311.3986 -61445.1548 -36761.7857 310.6862 133.3946 155.4085 350435.7175 -22.1996 -22.7589 PRESSURE: 44262500 337.991 -215.652 86.4948 -215.652 214.81 215.22 86.4948 215.22 -290.441 GPRESSURE: 44262500 186.195 -333.881 214.776 -168.722 200.201 64.2588 169.555 226.241 -32.5124 PRESSAVG: 44262500 38.2566 -65.3277 28.5107 -65.3277 40.9112 -15.2818 28.5107 -15.2818 -2.85658 GPRESSAVG: 44262500 38.7163 -65.565 28.6479 -64.6091 39.4794 -16.0787 26.7938 -14.5835 -2.4426 TIMING: 44262500 CPU: 51717.2, 0.00921929/step Wall: 51717.2, 0.00921929/step, 14.6932 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44262500 1913.6419 10369.9664 6852.5365 80.9364 -81512.9309 735.1346 0.0000 0.0000 24434.8279 -37125.8872 310.5210 -61560.7150 -36946.3523 310.5189 87.4533 117.9614 350819.7855 25.4371 25.2510 PRESSURE: 44263000 -133.045 -217.384 225.829 -217.384 583.757 -327.852 225.829 -327.852 252.906 GPRESSURE: 44263000 -106.091 -27.4897 162.044 -433.088 555.522 -288.185 376.685 -279.43 279.049 PRESSAVG: 44263000 -54.7786 -27.9477 75.0028 -27.9477 -4.91969 -16.1612 75.0028 -16.1612 1.65751 GPRESSAVG: 44263000 -53.779 -28.8053 73.7758 -29.9441 -3.68328 -17.4752 73.5186 -17.0964 1.20079 TIMING: 44263000 CPU: 51721.9, 0.00925919/step Wall: 51721.9, 0.00925919/step, 14.7555 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44263000 1872.9659 10461.0264 6835.6373 96.8870 -81475.2420 718.1653 0.0000 0.0000 24271.5476 -37219.0125 308.4460 -61490.5601 -37029.5139 310.0620 234.5391 242.8266 349877.5855 -19.3469 -18.7538 LDB: ============= START OF LOAD BALANCING ============== 51727.1 LDB: ============== END OF LOAD BALANCING =============== 51727.1 LDB: =============== DONE WITH MIGRATION ================ 51727.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51727.5 LDB: Largest compute 3083 load 0.044794 is 13.6% of average load 0.328681 LDB: Average compute 0.011196 is 3.4% of average load 0.328681 LDB: TIME 51727.5 LOAD: AVG 0.328681 MAX 0.355714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51727.5 LOAD: AVG 0.328681 MAX 0.355714 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51727.5 LOAD: AVG 0.328681 MAX 0.346524 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51727.5 LDB: =============== DONE WITH MIGRATION ================ 51727.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44263500 593.312 269.996 138.146 269.996 788.019 40.8366 138.146 40.8366 -25.9715 GPRESSURE: 44263500 701.273 205.596 122.605 364.867 753.063 52.7297 29.2934 88.2861 -46.7872 PRESSAVG: 44263500 -15.8196 -12.848 40.4722 -12.848 -39.8376 -9.66357 40.4722 -9.66357 5.17457 GPRESSAVG: 44263500 -16.2273 -11.8736 41.3624 -11.8066 -39.1149 -9.90356 40.5576 -11.0954 5.39717 TIMING: 44263500 CPU: 51726.5, 0.00932263/step Wall: 51726.5, 0.00932263/step, 14.8554 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44263500 1923.5292 10443.7670 6797.6493 97.1387 -81804.5465 920.6458 0.0000 0.0000 24432.8385 -37188.9780 310.4957 -61621.8165 -37023.6901 310.0832 451.7866 469.1829 349284.8755 -16.8275 -16.6483 PRESSURE: 44264000 -493.482 -70.3182 -153.211 -70.3182 114.414 -141.263 -153.211 -141.263 -55.367 GPRESSURE: 44264000 -407.934 -137.289 -361.271 56.1578 86.5671 -17.3767 -164.294 -166.046 -39.7958 PRESSAVG: 44264000 23.5705 -5.25949 40.7593 -5.25949 -15.4567 10.6384 40.7593 10.6384 6.19618 GPRESSAVG: 44264000 22.3532 -4.48983 41.0614 -4.10982 -15.8411 11.3408 40.1819 10.6831 7.08554 TIMING: 44264000 CPU: 51731.2, 0.00931709/step Wall: 51731.2, 0.00931709/step, 14.8452 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44264000 1869.2027 10379.5214 6845.3115 110.6437 -81297.4443 413.9483 0.0000 0.0000 24422.0777 -37256.7389 310.3589 -61678.8166 -37071.3534 309.5771 -144.8115 -120.3875 350390.6424 4.7700 4.5325 PRESSURE: 44264500 -5.5253 -243.924 40.6684 -243.924 187.665 -211.125 40.6684 -211.125 168.41 GPRESSURE: 44264500 101.866 -98.1956 125.1 -261.019 114.988 -166.113 -169.982 -370.996 261.942 PRESSAVG: 44264500 -24.5521 -9.78891 -9.06714 -9.78891 46.543 14.6812 -9.06714 14.6812 -12.1536 GPRESSAVG: 44264500 -24.731 -7.93494 -8.99576 -10.9064 46.9077 13.9988 -8.53545 13.9577 -12.3158 TIMING: 44264500 CPU: 51735.8, 0.00931049/step Wall: 51735.8, 0.00931049/step, 14.8334 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44264500 1896.0175 10343.4043 6813.7692 87.0201 -81365.4418 658.7327 0.0000 0.0000 24253.7354 -37312.7627 308.2196 -61566.4980 -37135.9355 309.4062 116.8498 159.5983 350461.8400 3.2791 3.2870 LDB: ============= START OF LOAD BALANCING ============== 51742 LDB: ============== END OF LOAD BALANCING =============== 51742 LDB: =============== DONE WITH MIGRATION ================ 51742 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51742.4 LDB: Largest compute 3084 load 0.047805 is 14.5% of average load 0.329590 LDB: Average compute 0.011221 is 3.4% of average load 0.329590 LDB: TIME 51742.4 LOAD: AVG 0.32959 MAX 0.36651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51742.4 LOAD: AVG 0.32959 MAX 0.36651 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51742.4 LOAD: AVG 0.32959 MAX 0.347339 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51742.4 LDB: =============== DONE WITH MIGRATION ================ 51742.4 Info: useSync: 1 useProxySync: 0 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 267.608 2.66237 -311.517 2.66237 132.174 -116.628 -311.517 -116.628 -88.2986 GPRESSURE: 44265000 328.112 -89.3428 -225.181 43.296 172.376 -47.2934 -235.193 45.3844 -190.979 PRESSAVG: 44265000 -19.5227 -26.3739 -56.9608 -26.3739 15.5917 25.4054 -56.9608 25.4054 7.50018 GPRESSAVG: 44265000 -19.2069 -26.7069 -57.1354 -24.0977 16.4305 25.5439 -56.7981 25.4508 7.2519 TIMING: 44265000 CPU: 51740.5, 0.00933864/step Wall: 51740.5, 0.00933864/step, 14.877 hours remaining, 3907.921875 MB of memory 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 1978.2124 10528.7334 6856.2833 87.9098 -81741.5347 690.3184 0.0000 0.0000 24603.2869 -36996.7906 312.6618 -61600.0775 -36816.8719 310.9768 103.8279 103.1697 349372.3328 1.1897 1.4918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44265000 PRESSURE: 44265500 -564.541 -126.462 514.589 -126.462 -354.002 -59.3487 514.589 -59.3487 479.544 GPRESSURE: 44265500 -555.372 -99.7394 365.975 -4.89382 -344.885 -102.114 456.926 -50.3604 538.046 PRESSAVG: 44265500 -27.7437 -9.91255 -3.45854 -9.91255 -25.4602 -25.7689 -3.45854 -25.7689 25.1805 GPRESSAVG: 44265500 -26.6143 -9.83793 -4.17138 -10.7776 -24.7236 -26.371 -3.38952 -28.0009 25.4965 TIMING: 44265500 CPU: 51745.1, 0.00927731/step Wall: 51745.1, 0.00927731/step, 14.778 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44265500 1888.6615 10368.3669 6825.6801 91.9446 -81233.0659 557.4503 0.0000 0.0000 24329.1579 -37171.8047 309.1781 -61500.9626 -36992.0048 310.6876 -146.3329 -120.7370 351377.1853 -9.3411 -8.6138 PRESSURE: 44266000 -366.017 -87.4426 41.534 -87.4426 -53.2951 -21.2387 41.534 -21.2387 -307.543 GPRESSURE: 44266000 -307.883 -10.5955 65.2598 -95.8917 -73.7973 161.623 -57.2569 -123.483 -317.935 PRESSAVG: 44266000 42.1982 19.9708 7.08299 19.9708 -30.0107 -6.39857 7.08299 -6.39856 2.36099 GPRESSAVG: 44266000 39.6837 18.864 7.90153 20.2182 -28.3241 -6.16488 5.73721 -7.84056 2.13302 TIMING: 44266000 CPU: 51749.8, 0.00928268/step Wall: 51749.8, 0.00928268/step, 14.7852 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44266000 1945.5360 10425.8366 6854.6047 86.4463 -81013.3914 291.2656 0.0000 0.0000 24295.5358 -37114.1665 308.7508 -61409.7023 -36941.0182 309.9625 -242.2849 -233.2049 350502.0643 4.8495 4.4975 PRESSURE: 44266500 248.776 -344.516 165.308 -344.516 785.67 -52.7198 165.308 -52.7198 606.293 GPRESSURE: 44266500 183.919 -301.959 110.441 -316.675 769.217 -46.9948 94.6282 18.9623 709.617 PRESSAVG: 44266500 -43.6575 14.6168 42.7673 14.6168 38.8247 6.84884 42.7673 6.84884 -30.2304 GPRESSAVG: 44266500 -44.1857 15.3721 44.1984 10.0772 38.7438 5.06305 43.518 7.56424 -29.7788 TIMING: 44266500 CPU: 51754.5, 0.00941695/step Wall: 51754.5, 0.00941695/step, 14.9978 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44266500 1854.1901 10275.3724 6870.5870 95.6926 -81436.7027 783.8543 0.0000 0.0000 24387.7346 -37169.2717 309.9225 -61557.0063 -36995.9066 310.0176 546.9131 554.2507 348508.1886 -11.6878 -11.7402 LDB: ============= START OF LOAD BALANCING ============== 51756.9 LDB: ============== END OF LOAD BALANCING =============== 51756.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51757 LDB: ============= START OF LOAD BALANCING ============== 51757.3 LDB: Largest compute 3084 load 0.042423 is 12.9% of average load 0.329504 LDB: Average compute 0.011248 is 3.4% of average load 0.329504 LDB: TIME 51757.3 LOAD: AVG 0.329504 MAX 0.358469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51757.3 LOAD: AVG 0.329504 MAX 0.358469 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51757.3 LOAD: AVG 0.329504 MAX 0.346811 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51757.3 LDB: =============== DONE WITH MIGRATION ================ 51757.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44267000 224.445 -209.057 -36.3415 -209.057 624.861 1.652 -36.3415 1.652 -252.414 GPRESSURE: 44267000 256.817 -71.6088 -68.0506 -126.59 606.059 -91.4772 94.4443 -113.129 -217.358 PRESSAVG: 44267000 -71.1462 -19.3119 0.0192287 -19.3119 77.0308 6.40138 0.0192287 6.40139 21.3391 GPRESSAVG: 44267000 -70.425 -17.8439 -0.670763 -18.4514 75.3837 6.49455 2.90348 7.71405 21.6426 TIMING: 44267000 CPU: 51759.1, 0.0092881/step Wall: 51759.1, 0.0092881/step, 14.7913 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44267000 1939.2541 10270.0853 6787.4663 91.6287 -81065.0707 444.5679 0.0000 0.0000 24342.6179 -37189.4504 309.3492 -61532.0683 -37015.2208 308.8798 198.9637 215.1727 350621.6933 9.0745 8.8671 PRESSURE: 44267500 -61.3123 302.504 85.0738 302.504 255.213 -105.763 85.0738 -105.763 189.665 GPRESSURE: 44267500 27.6334 345.439 149.569 424.783 307.719 -47.7791 -228.25 33.9972 35.9694 PRESSAVG: 44267500 -3.4357 -34.5902 -53.2306 -34.5902 44.8077 26.6394 -53.2306 26.6394 9.17267 GPRESSAVG: 44267500 -4.63554 -35.0263 -52.456 -32.2371 46.4041 28.1626 -55.3977 26.9245 8.09505 TIMING: 44267500 CPU: 51763.7, 0.00918773/step Wall: 51763.7, 0.00918773/step, 14.6302 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44267500 1867.2199 10519.0049 6876.4699 81.6228 -81709.8490 774.6397 0.0000 0.0000 24432.8884 -37158.0033 310.4963 -61590.8917 -36989.0742 310.2183 127.8550 123.7741 351656.6701 16.8482 16.6212 PRESSURE: 44268000 -482.647 58.737 189.822 58.737 142.304 -17.7575 189.822 -17.7575 433.269 GPRESSURE: 44268000 -242.189 21.4429 237.193 151.787 64.093 -92.6658 150.365 -172.047 368.172 PRESSAVG: 44268000 56.4571 -75.2018 -27.3183 -75.2018 -64.4699 65.6542 -27.3183 65.6542 4.30862 GPRESSAVG: 44268000 55.8237 -74.1559 -28.8594 -74.9752 -63.3139 63.2471 -28.4678 64.4492 5.06327 TIMING: 44268000 CPU: 51768.3, 0.00919696/step Wall: 51768.3, 0.00919696/step, 14.6436 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44268000 1832.4430 10307.2126 6942.2057 97.4013 -81463.1132 679.5580 0.0000 0.0000 24491.7985 -37112.4940 311.2450 -61604.2925 -36934.3794 309.5237 30.9752 63.3589 351024.3739 -1.2347 -0.8090 LDB: ============= START OF LOAD BALANCING ============== 51771.7 LDB: ============== END OF LOAD BALANCING =============== 51771.7 LDB: =============== DONE WITH MIGRATION ================ 51771.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51772.1 LDB: Largest compute 1084 load 0.042412 is 12.9% of average load 0.328908 LDB: Average compute 0.011214 is 3.4% of average load 0.328908 LDB: TIME 51772.1 LOAD: AVG 0.328908 MAX 0.355166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51772.1 LOAD: AVG 0.328908 MAX 0.355166 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51772.1 LOAD: AVG 0.328908 MAX 0.346122 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51772.1 LDB: =============== DONE WITH MIGRATION ================ 51772.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44268500 279.885 242.37 5.48946 242.37 324.951 184.564 5.48946 184.564 197.027 GPRESSURE: 44268500 405.778 391.951 -30.4691 86.6355 390.011 358.273 86.8057 114.449 70.6026 PRESSAVG: 44268500 -23.3794 25.1756 -31.5331 25.1756 -36.474 11.0784 -31.5331 11.0784 30.5977 GPRESSAVG: 44268500 -21.3362 25.1414 -30.523 25.4309 -37.3831 13.0254 -27.8833 10.8272 29.5925 TIMING: 44268500 CPU: 51773, 0.00927132/step Wall: 51773, 0.00927132/step, 14.7607 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44268500 1902.7185 10353.3293 6867.2731 89.5431 -81630.7668 913.9878 0.0000 0.0000 24585.3847 -36918.5304 312.4343 -61503.9150 -36744.7008 310.5167 267.2876 288.7970 350994.8701 -9.7519 -9.7089 PRESSURE: 44269000 109.821 -84.5223 -277.473 -84.5223 258.073 -44.6371 -277.473 -44.6371 -146.002 GPRESSURE: 44269000 -4.06 -90.8509 -114.187 -20.541 217.902 -6.69259 -206.651 -114.474 70.2699 PRESSAVG: 44269000 -50.4368 8.34898 22.6644 8.34898 -5.35007 21.9687 22.6644 21.9687 12.3606 GPRESSAVG: 44269000 -51.1857 7.93787 21.8343 9.4373 -4.37802 24.0315 22.3179 20.2856 14.4026 TIMING: 44269000 CPU: 51777.6, 0.00921947/step Wall: 51777.6, 0.00921947/step, 14.6769 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44269000 1905.5098 10515.0450 6910.1878 89.1128 -81276.6696 752.1000 0.0000 0.0000 24307.4488 -36797.2654 308.9022 -61104.7143 -36624.0942 311.1364 73.9642 94.7040 351789.4295 -14.4754 -13.7204 PRESSURE: 44269500 -358.166 304.206 76.6189 304.206 -462.037 445.076 76.6189 445.076 -446.332 GPRESSURE: 44269500 -495.327 389.159 97.4882 342.42 -299.287 419.089 46.1291 275.936 -371.054 PRESSAVG: 44269500 -49.3955 7.4659 -27.3949 7.4659 30.8954 59.1522 -27.3949 59.1522 -14.4569 GPRESSAVG: 44269500 -47.3305 5.67642 -28.0078 6.62998 30.7995 57.1354 -29.7697 59.2199 -15.2763 TIMING: 44269500 CPU: 51782.2, 0.00927808/step Wall: 51782.2, 0.00927808/step, 14.7689 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44269500 1916.7652 10413.5708 6903.9983 89.6438 -81087.4791 419.8943 0.0000 0.0000 24404.9093 -36938.6973 310.1408 -61343.6066 -36757.8414 310.5914 -422.1784 -388.5561 352080.5201 -10.9857 -10.6024 LDB: ============= START OF LOAD BALANCING ============== 51786.5 LDB: ============== END OF LOAD BALANCING =============== 51786.5 LDB: =============== DONE WITH MIGRATION ================ 51786.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51786.9 LDB: Largest compute 1316 load 0.039757 is 12.1% of average load 0.328809 LDB: Average compute 0.011197 is 3.4% of average load 0.328809 LDB: TIME 51786.9 LOAD: AVG 0.328809 MAX 0.352118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51786.9 LOAD: AVG 0.328809 MAX 0.352118 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51786.9 LOAD: AVG 0.328809 MAX 0.346441 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51786.9 LDB: =============== DONE WITH MIGRATION ================ 51786.9 Info: useSync: 1 useProxySync: 0 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 -7.81977 -115.454 83.6952 -115.454 4.88616 -144.085 83.6952 -144.085 -155.076 GPRESSURE: 44270000 -29.4948 -168.602 9.51481 -96.5602 22.4288 -63.7622 103.612 -176.519 -65.9677 PRESSAVG: 44270000 46.8369 60.2732 11.8761 60.2732 -43.8251 47.4934 11.8761 47.4934 -9.97182 GPRESSAVG: 44270000 46.8689 58.8341 10.7818 59.5183 -43.0638 48.4456 11.5568 49.8553 -11.4563 TIMING: 44270000 CPU: 51786.9, 0.00929268/step Wall: 51786.9, 0.00929269/step, 14.7909 hours remaining, 3907.921875 MB of memory 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 1919.9871 10494.7119 6844.5504 92.9745 -81413.3470 566.6160 0.0000 0.0000 24322.4277 -37172.0794 309.0926 -61494.5070 -36998.0605 310.7559 -52.6699 -24.3446 350326.2301 -2.3200 -2.5504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44270000 PRESSURE: 44270500 121.249 219.793 69.1198 219.793 563.773 -241.318 69.1198 -241.318 375.621 GPRESSURE: 44270500 184.449 256.532 172.779 -18.5454 538.234 -235.982 93.2524 -195.801 318.229 PRESSAVG: 44270500 14.0203 15.1693 33.3327 15.1693 -2.40725 -4.80134 33.3327 -4.80134 -1.70893 GPRESSAVG: 44270500 11.6448 13.5362 33.242 15.6443 -2.06835 -2.06377 34.4952 -8.82478 -1.25524 TIMING: 44270500 CPU: 51791.5, 0.0092977/step Wall: 51791.5, 0.0092977/step, 14.7976 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44270500 1884.7948 10464.4810 6875.4669 82.8479 -81420.1148 693.9557 0.0000 0.0000 24328.0907 -37090.4779 309.1645 -61418.5686 -36915.4973 310.7218 353.5476 346.9705 349931.9145 3.3014 2.7737 PRESSURE: 44271000 579.404 104.821 -39.3279 104.821 -68.0108 104.671 -39.3279 104.671 -200.458 GPRESSURE: 44271000 615.967 83.6573 -30.2022 276.914 -170.059 73.139 -57.6545 -134.189 -128.953 PRESSAVG: 44271000 -6.60167 32.9757 21.2523 32.9756 -11.8455 -2.65527 21.2523 -2.65527 -22.423 GPRESSAVG: 44271000 -6.47914 34.8503 22.2011 30.6381 -12.6717 -2.64035 22.2388 2.5319 -21.0163 TIMING: 44271000 CPU: 51796.2, 0.00930063/step Wall: 51796.2, 0.00930063/step, 14.8009 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44271000 1937.4148 10355.2483 6910.1949 86.0689 -81566.4082 694.8301 0.0000 0.0000 24289.8270 -37292.8242 308.6783 -61582.6512 -37116.0500 310.8693 103.6449 105.6516 350235.9880 -13.6234 -13.3891 LDB: ============= START OF LOAD BALANCING ============== 51801.4 LDB: ============== END OF LOAD BALANCING =============== 51801.4 LDB: =============== DONE WITH MIGRATION ================ 51801.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51801.8 LDB: Largest compute 454 load 0.043700 is 13.3% of average load 0.328877 LDB: Average compute 0.011228 is 3.4% of average load 0.328877 LDB: TIME 51801.8 LOAD: AVG 0.328877 MAX 0.353573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51801.8 LOAD: AVG 0.328877 MAX 0.353573 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51801.8 LOAD: AVG 0.328877 MAX 0.346645 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51801.8 LDB: =============== DONE WITH MIGRATION ================ 51801.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44271500 -194.263 389.621 277.237 389.621 418.932 -96.8588 277.237 -96.8588 135.541 GPRESSURE: 44271500 108.241 252.514 285.61 376.945 333.45 -136.123 58.7312 -10.2573 -9.63258 PRESSAVG: 44271500 66.1079 51.0039 10.657 51.0039 -34.8217 59.8287 10.657 59.8287 -16.9552 GPRESSAVG: 44271500 66.4472 51.6682 9.93852 51.9761 -32.4018 59.9777 10.0818 57.204 -17.5419 TIMING: 44271500 CPU: 51800.8, 0.00933959/step Wall: 51800.8, 0.00933959/step, 14.8616 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44271500 1852.1584 10424.6385 6798.9188 93.0142 -81718.9051 796.4687 0.0000 0.0000 24340.4014 -37413.3051 309.3210 -61753.7065 -37246.5085 308.6775 120.0701 144.0196 349774.5378 4.7770 5.5011 PRESSURE: 44272000 -358.655 26.7581 134.098 26.7581 535.302 394.064 134.098 394.064 488.52 GPRESSURE: 44272000 -139.457 -21.1182 161.66 29.2126 423.964 334.787 99.1754 484.741 470.705 PRESSAVG: 44272000 -26.7183 13.6668 -47.7614 13.6668 17.6366 34.3667 -47.7614 34.3667 12.0559 GPRESSAVG: 44272000 -26.5964 12.748 -48.735 12.1983 16.3368 30.7012 -48.9994 35.7783 12.0615 TIMING: 44272000 CPU: 51805.5, 0.00929818/step Wall: 51805.5, 0.00929818/step, 14.7944 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44272000 1863.0543 10314.8938 6909.0133 104.7713 -81608.0022 682.5029 0.0000 0.0000 24335.6340 -37398.1328 309.2604 -61733.7668 -37215.5054 309.8524 221.7222 251.7373 350556.7280 0.9914 0.6006 PRESSURE: 44272500 -209.646 188.667 -397.418 188.667 96.6798 -97.9066 -397.418 -97.9066 133.939 GPRESSURE: 44272500 -114.053 118.885 -460.393 133.276 49.2202 -172.1 -366.369 -16.6273 167.149 PRESSAVG: 44272500 -23.3978 -29.9076 -9.65458 -29.9076 -0.633816 26.6757 -9.65458 26.6757 -7.60422 GPRESSAVG: 44272500 -24.0414 -29.8678 -8.08908 -29.3488 -0.788748 27.0793 -8.92395 26.2701 -8.57464 TIMING: 44272500 CPU: 51810.1, 0.00930667/step Wall: 51810.1, 0.00930667/step, 14.8067 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44272500 1869.6199 10375.6356 6853.3781 87.4103 -81256.0295 599.7075 0.0000 0.0000 24448.4804 -37021.7978 310.6945 -61470.2782 -36847.3086 310.5482 6.9908 34.1054 352645.3507 -10.5453 -11.1349 LDB: ============= START OF LOAD BALANCING ============== 51816.3 LDB: ============== END OF LOAD BALANCING =============== 51816.3 LDB: =============== DONE WITH MIGRATION ================ 51816.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51816.7 LDB: Largest compute 3084 load 0.043541 is 13.2% of average load 0.329336 LDB: Average compute 0.011227 is 3.4% of average load 0.329336 LDB: TIME 51816.7 LOAD: AVG 0.329336 MAX 0.352339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51816.7 LOAD: AVG 0.329336 MAX 0.352339 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51816.7 LOAD: AVG 0.329336 MAX 0.347226 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51816.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51816.7 PRESSURE: 44273000 239.922 23.653 -332.282 23.653 -18.7947 104.177 -332.282 104.177 267.4 GPRESSURE: 44273000 268.284 -31.0942 -294.071 -54.671 -95.2258 284.662 -293.815 48.8205 373.367 PRESSAVG: 44273000 -47.2527 34.8203 3.72378 34.8203 45.7118 -32.9291 3.72378 -32.9291 12.928 GPRESSAVG: 44273000 -44.742 34.5224 3.24595 35.2626 44.7451 -32.245 4.43467 -32.7668 14.3467 TIMING: 44273000 CPU: 51814.8, 0.00930293/step Wall: 51814.8, 0.00930294/step, 14.7994 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44273000 1903.7710 10408.1061 6927.1615 97.8684 -81393.9911 566.9728 0.0000 0.0000 24502.6081 -36987.5031 311.3823 -61490.1112 -36807.8791 310.7319 162.8423 182.1417 349224.2092 3.7957 4.7833 PRESSURE: 44273500 -66.0918 19.3507 186.584 19.3507 -4.91982 -78.0342 186.584 -78.0342 133.745 GPRESSURE: 44273500 83.8077 80.9639 376.732 -102.602 -36.5506 -31.7618 203.858 -134.64 18.7653 PRESSAVG: 44273500 38.0316 -17.1881 -14.0879 -17.1881 -50.5671 43.6383 -14.0879 43.6383 27.1375 GPRESSAVG: 44273500 36.5648 -16.1302 -13.4654 -17.2476 -49.5919 44.0934 -13.3239 42.3876 28.3323 TIMING: 44273500 CPU: 51819.4, 0.00924341/step Wall: 51819.4, 0.00924341/step, 14.7034 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44273500 1929.6544 10460.4818 6939.5278 94.1071 -81360.5648 545.2128 0.0000 0.0000 24273.4085 -37118.1724 308.4696 -61391.5809 -36947.1343 309.9952 20.9111 22.0075 349260.0019 4.8674 5.1017 PRESSURE: 44274000 -82.9221 -113.989 -147.204 -113.989 -78.9538 -67.4943 -147.204 -67.4943 139.386 GPRESSURE: 44274000 -71.2216 11.3461 -75.3081 67.4175 38.7132 -125.393 -188.217 -5.45581 10.272 PRESSAVG: 44274000 -15.7379 -8.01764 20.1344 -8.01764 4.43363 33.9281 20.1344 33.9281 15.7217 GPRESSAVG: 44274000 -13.9277 -9.0179 21.2315 -7.80927 2.65988 34.2716 19.1847 34.8048 14.0786 TIMING: 44274000 CPU: 51824.1, 0.00937489/step Wall: 51824.1, 0.00937489/step, 14.9113 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44274000 1919.6081 10504.2400 6890.6822 88.0892 -81438.1126 698.3640 0.0000 0.0000 24377.9373 -36959.1919 309.7980 -61337.1292 -36788.5520 310.8681 -7.4966 -7.4122 349286.8497 1.4725 0.9369 PRESSURE: 44274500 68.4575 -68.0606 4.29389 -68.0606 454.12 -235.225 4.29389 -235.225 93.5631 GPRESSURE: 44274500 114.133 27.4281 -90.8164 161.898 388.876 -113.094 52.2603 -199.744 169.988 PRESSAVG: 44274500 27.4283 30.7356 61.0671 30.7356 2.66941 42.9638 61.0671 42.9638 11.8042 GPRESSAVG: 44274500 26.6831 30.5442 58.2071 29.6629 1.02641 41.2442 63.0757 41.2591 12.4604 TIMING: 44274500 CPU: 51828.7, 0.0092606/step Wall: 51828.7, 0.0092606/step, 14.7282 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44274500 1905.3755 10510.4189 6895.5529 83.8307 -81548.6366 482.8184 0.0000 0.0000 24666.7000 -37003.9402 313.4676 -61670.6401 -36824.7105 311.0758 205.3802 224.3323 347170.0618 13.9673 13.3900 LDB: ============= START OF LOAD BALANCING ============== 51831.2 LDB: ============== END OF LOAD BALANCING =============== 51831.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51831.2 LDB: ============= START OF LOAD BALANCING ============== 51831.6 LDB: Largest compute 3084 load 0.040951 is 12.4% of average load 0.329490 LDB: Average compute 0.011266 is 3.4% of average load 0.329490 LDB: TIME 51831.6 LOAD: AVG 0.32949 MAX 0.35477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51831.6 LOAD: AVG 0.32949 MAX 0.35477 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51831.6 LOAD: AVG 0.32949 MAX 0.347031 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51831.6 LDB: =============== DONE WITH MIGRATION ================ 51831.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44275000 WRITING COORDINATES TO RESTART FILE AT STEP 44275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44275000 34.7035 7.53802 438.184 7.53802 206.838 -287.252 438.184 -287.252 -284.151 GPRESSURE: 44275000 -7.43624 3.27139 386.139 -108.755 194.601 -235.863 332.915 -266.433 -172.427 PRESSAVG: 44275000 -25.7023 20.7102 -5.42741 20.7102 -5.59897 2.56033 -5.42741 2.56033 9.2013 GPRESSAVG: 44275000 -25.7705 20.7508 -3.46407 21.7637 -4.21286 2.21349 -6.79598 4.078 9.38822 TIMING: 44275000 CPU: 51833.4, 0.00932461/step Wall: 51833.4, 0.00932461/step, 14.8287 hours remaining, 3907.921875 MB of memory 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 1925.7074 10546.8104 6899.1983 107.0509 -81531.5551 557.5125 0.0000 0.0000 24509.2120 -36986.0636 311.4663 -61495.2756 -36805.2661 310.9198 -14.2032 4.9124 349342.3930 -7.3667 -6.8650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44275000 PRESSURE: 44275500 441.845 -167.37 -172.946 -167.37 742.603 153.364 -172.946 153.364 -391.254 GPRESSURE: 44275500 498.61 -217.061 55.6823 -33.9732 763.214 156.031 -357.652 168.874 -387.863 PRESSAVG: 44275500 4.07811 33.6114 -21.7463 33.6114 -17.006 -6.93941 -21.7463 -6.93941 -10.1961 GPRESSAVG: 44275500 4.25739 33.4615 -20.1511 30.1376 -17.8235 -7.13791 -21.704 -7.81847 -11.8168 TIMING: 44275500 CPU: 51838, 0.00926128/step Wall: 51838, 0.00926128/step, 14.7267 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44275500 1978.0220 10422.6079 6963.1526 86.9370 -81727.2246 863.6744 0.0000 0.0000 24263.5474 -37149.2833 308.3443 -61412.8307 -36968.0250 311.3807 264.3980 291.3202 350561.8432 -7.7080 -8.4610 PRESSURE: 44276000 -324.114 100.19 -141.758 100.19 -101.449 70.3485 -141.758 70.3485 -214.33 GPRESSURE: 44276000 -229.014 -13.0181 -148.142 130.947 -64.1743 25.5909 -270.555 -11.4785 -230.99 PRESSAVG: 44276000 -1.74354 14.0816 -14.1584 14.0816 20.2607 43.5062 -14.1584 43.5062 5.3036 GPRESSAVG: 44276000 -0.816621 15.7177 -17.3219 15.0459 20.8496 42.7384 -16.2177 44.3089 5.89113 TIMING: 44276000 CPU: 51842.6, 0.00927484/step Wall: 51842.6, 0.00927484/step, 14.747 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44276000 1906.4814 10490.2734 6893.3846 86.7220 -81400.5101 500.7559 0.0000 0.0000 24302.4177 -37220.4750 308.8383 -61522.8928 -37042.9401 309.9604 -213.2980 -174.7262 350247.2608 7.9403 8.6414 LDB: ============= START OF LOAD BALANCING ============== 51846 LDB: ============== END OF LOAD BALANCING =============== 51846 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51846 LDB: ============= START OF LOAD BALANCING ============== 51846.4 LDB: Largest compute 1316 load 0.043819 is 13.3% of average load 0.328961 LDB: Average compute 0.011220 is 3.4% of average load 0.328961 LDB: TIME 51846.4 LOAD: AVG 0.328961 MAX 0.354828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51846.4 LOAD: AVG 0.328961 MAX 0.354828 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51846.4 LOAD: AVG 0.328961 MAX 0.346132 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51846.4 LDB: =============== DONE WITH MIGRATION ================ 51846.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44276500 -421.502 45.322 116.662 45.322 -155.516 206.534 116.662 206.534 -465.279 GPRESSURE: 44276500 -506.497 -52.6686 144.118 -78.9849 -222.782 56.1797 81.9644 188.837 -268.328 PRESSAVG: 44276500 -4.08206 2.78472 -31.0083 2.78472 12.8979 2.76027 -31.0083 2.76027 21.4748 GPRESSAVG: 44276500 -3.82342 1.79431 -29.507 4.35821 11.7017 4.74674 -30.1851 3.21697 20.9495 TIMING: 44276500 CPU: 51847.3, 0.00928959/step Wall: 51847.3, 0.00928959/step, 14.7692 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44276500 1926.2611 10377.1215 6868.0922 86.4136 -81523.3010 691.5955 0.0000 0.0000 24508.1733 -37065.6438 311.4531 -61573.8171 -36894.1990 310.4351 -347.4322 -332.5358 352170.1306 10.0969 9.6092 PRESSURE: 44277000 520.951 18.4858 -285.009 18.4858 73.5686 -34.4903 -285.009 -34.4903 -94.4115 GPRESSURE: 44277000 464.085 -99.9275 -192.63 -4.858 80.267 27.302 -349.987 180.382 40.8545 PRESSAVG: 44277000 -29.2404 -29.2328 -30.5798 -29.2328 -35.5038 -92.0516 -30.5798 -92.0516 -16.5069 GPRESSAVG: 44277000 -30.6794 -30.2838 -30.3833 -30.9267 -35.5621 -92.0965 -31.9136 -92.4624 -16.8897 TIMING: 44277000 CPU: 51851.9, 0.00928825/step Wall: 51851.9, 0.00928825/step, 14.7657 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44277000 1894.8569 10392.1346 6874.3885 94.6407 -81523.5350 657.8605 0.0000 0.0000 24535.8024 -37073.8514 311.8042 -61609.6538 -36891.5217 311.7346 166.7026 195.0689 350055.3387 -27.0837 -27.7104 PRESSURE: 44277500 -173.706 -163.626 22.7829 -163.626 -84.1513 275.877 22.7829 275.877 214.918 GPRESSURE: 44277500 -247.953 14.6191 100.103 -53.0183 -55.1916 127.197 5.09315 150.007 305.7 PRESSAVG: 44277500 2.1369 -20.6436 9.40407 -20.6436 -12.5192 7.36294 9.40407 7.36294 -5.4986 GPRESSAVG: 44277500 1.3146 -19.3412 9.61339 -21.4081 -14.1877 6.64372 9.47262 5.95934 -5.31563 TIMING: 44277500 CPU: 51856.6, 0.0092657/step Wall: 51856.6, 0.0092657/step, 14.7286 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44277500 1941.3609 10364.3375 6911.0221 94.5218 -81506.0139 688.6114 0.0000 0.0000 24463.3892 -37042.7710 310.8839 -61506.1602 -36865.3801 310.6682 -14.3130 0.8516 351393.9026 -5.2936 -6.0629 LDB: ============= START OF LOAD BALANCING ============== 51860.9 LDB: ============== END OF LOAD BALANCING =============== 51860.9 LDB: =============== DONE WITH MIGRATION ================ 51860.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51861.3 LDB: Largest compute 3084 load 0.045625 is 13.8% of average load 0.329531 LDB: Average compute 0.011263 is 3.4% of average load 0.329531 LDB: TIME 51861.3 LOAD: AVG 0.329531 MAX 0.359314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51861.3 LOAD: AVG 0.329531 MAX 0.359314 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51861.3 LOAD: AVG 0.329531 MAX 0.347248 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51861.3 LDB: =============== DONE WITH MIGRATION ================ 51861.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44278000 -214.075 -189.222 -302.998 -189.222 -294.217 17.8612 -302.998 17.8612 257.324 GPRESSURE: 44278000 -179.92 -119.932 -156.042 -243.891 -18.4779 -52.5674 -288.298 -59.5034 1.09498 PRESSAVG: 44278000 -19.4984 -15.9777 -6.0431 -15.9777 24.0038 -13.1605 -6.0431 -13.1605 5.17295 GPRESSAVG: 44278000 -20.4524 -16.1041 -5.35408 -17.1979 22.8492 -14.5601 -4.79183 -11.5806 4.67473 TIMING: 44278000 CPU: 51861.2, 0.00932681/step Wall: 51861.2, 0.00932681/step, 14.8244 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44278000 1890.0338 10413.9162 6883.6880 88.9329 -81536.5332 629.5639 0.0000 0.0000 24461.8376 -37168.5609 310.8642 -61630.3984 -36990.4993 311.0399 -83.6560 -65.7677 349614.0960 3.2261 2.3572 PRESSURE: 44278500 31.4095 -63.4739 -91.1949 -63.4739 368.112 79.5963 -91.1949 79.5963 -94.5566 GPRESSURE: 44278500 139.446 -193.728 -170.763 149.292 292.518 -40.2817 -226.045 120.856 -27.0785 PRESSAVG: 44278500 20.3105 -27.0019 -28.4263 -27.0019 -18.9477 -57.7851 -28.4263 -57.7851 -8.56255 GPRESSAVG: 44278500 21.0556 -26.4318 -27.459 -27.7485 -18.875 -57.0525 -29.3627 -57.2899 -6.993 TIMING: 44278500 CPU: 51865.9, 0.00931268/step Wall: 51865.9, 0.00931268/step, 14.8007 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44278500 1924.1740 10387.2773 6942.8813 96.1323 -81103.0471 591.2728 0.0000 0.0000 24383.5335 -36777.7759 309.8691 -61161.3093 -36598.4248 311.0504 101.6551 134.9617 351210.9332 -2.3999 -1.6041 PRESSURE: 44279000 112.188 -345.328 222.884 -345.328 -219.969 76.5694 222.884 76.5694 -319.381 GPRESSURE: 44279000 155.892 -229.789 30.9282 -300.207 -257.557 -51.2049 157.37 75.5692 -296.146 PRESSAVG: 44279000 10.8477 -67.162 22.1451 -67.162 49.429 58.7475 22.1451 58.7475 -2.9427 GPRESSAVG: 44279000 9.33501 -68.4364 20.3854 -67.5921 50.2888 58.2363 24.4143 59.0822 -2.568 TIMING: 44279000 CPU: 51870.5, 0.00931873/step Wall: 51870.5, 0.00931873/step, 14.809 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44279000 1953.1142 10395.7018 6894.4500 102.2813 -81530.4860 663.3144 0.0000 0.0000 24508.7659 -37012.8583 311.4606 -61521.6242 -36828.5908 311.8221 -142.3872 -132.6037 351778.0139 19.1113 19.0186 LDB: ============= START OF LOAD BALANCING ============== 51875.8 LDB: ============== END OF LOAD BALANCING =============== 51875.8 LDB: =============== DONE WITH MIGRATION ================ 51875.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51876.2 LDB: Largest compute 3084 load 0.044597 is 13.6% of average load 0.327252 LDB: Average compute 0.011190 is 3.4% of average load 0.327252 LDB: TIME 51876.2 LOAD: AVG 0.327252 MAX 0.357723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51876.2 LOAD: AVG 0.327252 MAX 0.357723 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51876.2 LOAD: AVG 0.327252 MAX 0.344302 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51876.2 LDB: =============== DONE WITH MIGRATION ================ 51876.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44279500 276.398 242.374 -382.144 242.374 -41.1676 50.3414 -382.144 50.3414 539.077 GPRESSURE: 44279500 352.788 351.826 -343.716 314.439 -142.583 187.451 -303.848 233.872 532.264 PRESSAVG: 44279500 65.3116 -29.693 -70.2659 -29.693 -62.4846 -43.9248 -70.2659 -43.9248 -12.5783 GPRESSAVG: 44279500 66.4459 -30.2257 -67.3178 -28.0666 -63.6838 -40.7386 -68.2457 -43.358 -13.3811 TIMING: 44279500 CPU: 51875.2, 0.00928237/step Wall: 51875.2, 0.00928237/step, 14.7499 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44279500 1887.6974 10579.5263 6928.4970 113.1868 -81712.5326 779.7362 0.0000 0.0000 24507.7456 -36916.1433 311.4476 -61423.8889 -36736.9160 311.6473 258.1025 247.4901 351251.6051 -3.2504 -3.5397 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 -554.805 -206.593 -29.4743 -206.593 276.2 291.373 -29.4743 291.373 391.449 GPRESSURE: 44280000 -487.133 -180.824 -17.3739 -132.056 329.485 150.41 -67.6972 294.723 370.922 PRESSAVG: 44280000 32.7765 30.5322 -34.4944 30.5322 -56.3607 40.62 -34.4944 40.62 -0.83093 GPRESSAVG: 44280000 32.3949 31.3804 -35.3095 31.5327 -56.6678 40.0429 -34.5717 41.1406 -0.432847 TIMING: 44280000 CPU: 51879.8, 0.00926586/step Wall: 51879.8, 0.00926586/step, 14.7224 hours remaining, 3907.921875 MB of memory 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 1870.2335 10514.9003 6947.3401 95.7647 -81672.2790 621.0370 0.0000 0.0000 24464.3173 -37158.6862 310.8957 -61623.0035 -36981.9981 310.7051 37.6147 71.0913 350335.4692 -8.1384 -8.2352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44280000 PRESSURE: 44280500 141.958 30.2232 -55.7225 30.2232 151.918 210.406 -55.7225 210.406 277.932 GPRESSURE: 44280500 119.192 3.37199 -65.5171 19.9339 125.169 217.956 -63.9506 162.428 337.942 PRESSAVG: 44280500 65.0847 15.1526 -9.17453 15.1526 -76.0744 -14.844 -9.17453 -14.844 -6.80873 GPRESSAVG: 44280500 66.268 15.5176 -8.51045 14.0603 -76.4639 -14.0517 -10.2896 -13.8373 -7.75076 TIMING: 44280500 CPU: 51884.4, 0.00925673/step Wall: 51884.4, 0.00925673/step, 14.7066 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44280500 1906.7710 10346.0216 6897.3352 94.4212 -81446.5178 643.2251 0.0000 0.0000 24031.1222 -37527.6214 305.3906 -61558.7436 -37349.0422 308.5776 190.6027 194.1008 351392.2645 -5.9328 -5.9822 LDB: ============= START OF LOAD BALANCING ============== 51890.6 LDB: ============== END OF LOAD BALANCING =============== 51890.6 LDB: =============== DONE WITH MIGRATION ================ 51890.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51891 LDB: Largest compute 3084 load 0.043611 is 13.3% of average load 0.327534 LDB: Average compute 0.011182 is 3.4% of average load 0.327534 LDB: TIME 51891 LOAD: AVG 0.327534 MAX 0.358268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51891 LOAD: AVG 0.327534 MAX 0.358268 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51891 LOAD: AVG 0.327534 MAX 0.34517 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51891 LDB: =============== DONE WITH MIGRATION ================ 51891 Info: useSync: 1 useProxySync: 0 PRESSURE: 44281000 90.7225 343.191 -167.496 343.191 791.722 62.4837 -167.496 62.4837 348.631 GPRESSURE: 44281000 163.494 231.151 -169.276 220.274 765.589 -44.8068 17.1602 27.1622 372.181 PRESSAVG: 44281000 0.511458 3.44124 10.3341 3.44124 -16.981 -7.51037 10.3341 -7.51037 37.9662 GPRESSAVG: 44281000 -2.28044 2.41855 10.3828 2.73638 -15.732 -9.14719 11.5756 -7.52325 38.4667 TIMING: 44281000 CPU: 51889.1, 0.00925846/step Wall: 51889.1, 0.00925846/step, 14.7081 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44281000 1908.0584 10443.0542 6856.4024 102.4829 -81882.2191 927.9840 0.0000 0.0000 24313.0706 -37331.1666 308.9737 -61644.2373 -37155.0353 308.2101 410.3585 433.7548 349768.2908 7.1655 6.8181 PRESSURE: 44281500 -35.0087 -38.7629 -52.0606 -38.7629 290.12 238.842 -52.0606 238.842 -435.995 GPRESSURE: 44281500 42.1895 -147.357 -89.2996 -19.3741 359.502 58.2345 111.053 248.664 -491.488 PRESSAVG: 44281500 13.1315 -71.6936 27.4866 -71.6936 42.0091 15.5434 27.4867 15.5434 9.94573 GPRESSAVG: 44281500 13.5722 -73.6407 27.7499 -72.5375 42.1256 15.7736 28.8658 14.9591 9.19398 TIMING: 44281500 CPU: 51893.7, 0.00923378/step Wall: 51893.7, 0.00923378/step, 14.6676 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44281500 1905.0129 10493.4020 6960.8803 88.2462 -81604.3316 697.2590 0.0000 0.0000 24425.3155 -37034.2156 310.4001 -61459.5311 -36858.3439 310.1911 -60.2946 -29.9321 350608.2229 21.6954 21.6306 PRESSURE: 44282000 10.3793 -57.4934 182.326 -57.4934 195.943 -69.099 182.326 -69.099 -344.282 GPRESSURE: 44282000 -119.741 11.5687 36.7777 -46.088 355.194 -9.827 -2.32541 -85.4071 -327.068 PRESSAVG: 44282000 16.3044 -17.2921 51.5363 -17.2921 35.8944 -1.04295 51.5363 -1.04295 -18.1909 GPRESSAVG: 44282000 15.426 -17.4724 50.4008 -15.2447 37.1005 -0.688233 51.5424 -1.85481 -18.7217 TIMING: 44282000 CPU: 51898.3, 0.0092771/step Wall: 51898.3, 0.0092771/step, 14.7351 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44282000 1926.5408 10375.1710 6926.6443 86.0369 -81509.1632 786.1549 0.0000 0.0000 24466.5524 -36942.0630 310.9241 -61408.6153 -36760.4725 310.5993 -45.9864 -30.5382 350784.1637 11.3359 11.2683 PRESSURE: 44282500 -11.1072 -83.2517 -124.318 -83.2517 -8.16625 -329.301 -124.318 -329.301 104.008 GPRESSURE: 44282500 -11.2547 -185.582 -213.502 -156.127 94.7328 -522.028 -87.5786 -318.84 39.0816 PRESSAVG: 44282500 -20.1958 -65.1883 30.0871 -65.1883 71.974 -57.0847 30.0871 -57.0847 -14.7902 GPRESSAVG: 44282500 -18.9287 -64.3157 29.1829 -66.2989 71.0599 -57.1539 31.4018 -59.6107 -13.8379 TIMING: 44282500 CPU: 51903, 0.00932366/step Wall: 51903, 0.00932366/step, 14.8078 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44282500 1857.7346 10314.2120 6914.5532 78.2940 -81563.0648 803.3013 0.0000 0.0000 24408.0560 -37186.9136 310.1808 -61594.9696 -37011.0767 310.8549 28.2449 40.8532 350286.4096 12.3293 12.7644 LDB: ============= START OF LOAD BALANCING ============== 51905.5 LDB: ============== END OF LOAD BALANCING =============== 51905.5 LDB: =============== DONE WITH MIGRATION ================ 51905.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51905.8 LDB: Largest compute 454 load 0.042084 is 12.8% of average load 0.328827 LDB: Average compute 0.011214 is 3.4% of average load 0.328827 LDB: TIME 51905.8 LOAD: AVG 0.328827 MAX 0.362856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51905.8 LOAD: AVG 0.328827 MAX 0.362856 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51905.8 LOAD: AVG 0.328827 MAX 0.346669 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51905.9 LDB: =============== DONE WITH MIGRATION ================ 51905.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44283000 -284.125 58.2194 16.8121 58.2194 -200.2 -289.663 16.8121 -289.663 237.174 GPRESSURE: 44283000 -4.27291 100.533 149.774 78.3813 -252.317 -266.836 -96.9683 -352.038 134.971 PRESSAVG: 44283000 14.0845 -27.1829 -10.5594 -27.1829 -42.7338 -15.8884 -10.5594 -15.8884 -1.37766 GPRESSAVG: 44283000 14.4175 -26.0615 -9.91168 -27.3701 -43.5912 -16.4664 -12.3439 -12.4328 -2.11661 TIMING: 44283000 CPU: 51907.7, 0.00931517/step Wall: 51907.7, 0.00931517/step, 14.793 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44283000 1944.4370 10424.3649 6912.1944 88.0248 -81394.9043 628.7398 0.0000 0.0000 24424.8680 -36972.2754 310.3944 -61397.1434 -36789.1643 310.1019 -82.3835 -40.5397 350094.6435 -10.0090 -10.4301 PRESSURE: 44283500 140.557 313.122 -19.8429 313.122 -298.525 0.844531 -19.8429 0.844531 -212.93 GPRESSURE: 44283500 290.347 273.477 47.123 262.181 -293.914 78.9146 -176.95 -35.5021 -312.777 PRESSAVG: 44283500 58.0959 29.5123 -15.1194 29.5123 -59.7269 -33.8157 -15.1194 -33.8157 14.3424 GPRESSAVG: 44283500 58.1142 25.7474 -14.8258 30.1513 -58.8571 -32.2149 -17.1491 -34.5883 13.1563 TIMING: 44283500 CPU: 51912.3, 0.0092209/step Wall: 51912.3, 0.0092209/step, 14.642 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44283500 1824.4949 10419.0316 6908.7200 87.4669 -81357.0834 528.4290 0.0000 0.0000 24413.2977 -37175.6434 310.2474 -61588.9411 -37001.5791 310.1810 -123.6325 -105.4481 350082.3418 4.2371 4.1378 PRESSURE: 44284000 251.453 342.57 99.0992 342.57 -82.1787 199.844 99.0992 199.844 -578.695 GPRESSURE: 44284000 309.713 230.026 93.2366 556.25 -53.5083 113.533 180.208 328.062 -597.04 PRESSAVG: 44284000 15.7155 17.3463 -10.9414 17.3463 -71.0641 30.5654 -10.9414 30.5654 15.4352 GPRESSAVG: 44284000 15.9661 18.0758 -12.5267 19.5681 -71.1415 30.4981 -9.33269 33.0377 15.6628 TIMING: 44284000 CPU: 51916.9, 0.00925638/step Wall: 51916.9, 0.00925638/step, 14.6971 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44284000 1906.4855 10479.7590 6910.1645 83.8937 -81235.7226 459.2784 0.0000 0.0000 24554.0159 -36842.1257 312.0356 -61396.1416 -36660.7051 310.1583 -136.4735 -113.6117 350727.1377 -13.3045 -13.1709 LDB: ============= START OF LOAD BALANCING ============== 51920.3 LDB: ============== END OF LOAD BALANCING =============== 51920.3 LDB: =============== DONE WITH MIGRATION ================ 51920.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51920.6 LDB: Largest compute 3083 load 0.041661 is 12.6% of average load 0.329520 LDB: Average compute 0.011223 is 3.4% of average load 0.329520 LDB: TIME 51920.7 LOAD: AVG 0.32952 MAX 0.357683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3907.92 MB LDB: TIME 51920.7 LOAD: AVG 0.32952 MAX 0.357683 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: TIME 51920.7 LOAD: AVG 0.32952 MAX 0.347357 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3907.92 MB LDB: ============== END OF LOAD BALANCING =============== 51920.7 LDB: =============== DONE WITH MIGRATION ================ 51920.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44284500 314.007 404.926 -51.3057 404.926 33.7839 -128.104 -51.3057 -128.104 290.592 GPRESSURE: 44284500 353.565 495.775 -78.1489 346.37 145.763 -131.743 -197.687 -90.0865 278.754 PRESSAVG: 44284500 62.2835 17.2268 -69.1712 17.2268 -56.0601 7.23565 -69.1712 7.23565 17.2152 GPRESSAVG: 44284500 61.5237 16.8145 -69.0368 16.0709 -55.5162 8.28536 -68.5967 4.68848 16.2951 TIMING: 44284500 CPU: 51921.5, 0.00929251/step Wall: 51921.5, 0.00929251/step, 14.7532 hours remaining, 3907.921875 MB of memory in use. ENERGY: 44284500 1888.6451 10413.1667 6900.3881 89.1619 -81046.8774 424.4398 0.0000 0.0000 24558.3094 -36772.7664 312.0902 -61331.0759 -36587.7856 310.4924 212.7943 259.3606 350486.7886 7.8128 7.4342 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 -315.839 137.486 74.1107 137.486 397.239 125.796 74.1107 125.796 25.7898 GPRESSURE: 44285000 -146.176 81.1599 -16.8301 149.934 345.569 126.407 133.261 202.078 -58.3736 PRESSAVG: 44285000 24.6827 79.7804 -59.5862 79.7804 -19.1939 19.7506 -59.5862 19.7506 32.6649 GPRESSAVG: 44285000 25.2155 81.3375 -59.1406 78.8224 -18.2991 22.102 -61.1291 21.3403 32.1567 TIMING: 44285000 CPU: 51926.2, 0.00925421/step Wall: 51926.2, 0.00925421/step, 14.6911 hours remaining, 3913.921875 MB of memory 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 1915.3987 10394.5759 6895.4095 78.1699 -81227.1404 726.8319 0.0000 0.0000 24329.4386 -36887.3160 309.1817 -61216.7546 -36712.0271 311.7148 35.7300 47.0064 350242.1749 12.7179 13.0244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44285000 PRESSURE: 44285500 235.248 -143.434 210.967 -143.434 122.088 59.4105 210.967 59.4105 760.615 GPRESSURE: 44285500 202.365 5.24366 204.187 -231.049 288.943 174.291 164.481 -143.284 677.178 PRESSAVG: 44285500 75.0596 35.3092 -39.6138 35.3092 -13.2912 -6.49569 -39.6138 -6.49569 15.3662 GPRESSAVG: 44285500 75.426 36.1382 -42.0601 34.8426 -12.3058 -7.55557 -42.8715 -7.87061 13.2611 TIMING: 44285500 CPU: 51930.8, 0.00927629/step Wall: 51930.8, 0.00927629/step, 14.7248 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44285500 1923.0882 10465.8042 6879.4711 90.5549 -81213.6086 598.8879 0.0000 0.0000 24200.1312 -37055.6710 307.5384 -61255.8022 -36890.4809 310.9256 372.6502 389.4952 351058.0718 25.7115 25.4604 LDB: ============= START OF LOAD BALANCING ============== 51935.1 LDB: ============== END OF LOAD BALANCING =============== 51935.1 LDB: =============== DONE WITH MIGRATION ================ 51935.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51935.5 LDB: Largest compute 1040 load 0.042900 is 13.1% of average load 0.327940 LDB: Average compute 0.011208 is 3.4% of average load 0.327940 LDB: TIME 51935.5 LOAD: AVG 0.32794 MAX 0.3499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 51935.5 LOAD: AVG 0.32794 MAX 0.3499 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 51935.5 LOAD: AVG 0.32794 MAX 0.345699 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 51935.5 LDB: =============== DONE WITH MIGRATION ================ 51935.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44286000 -351.933 253.708 -70.4549 253.708 101.35 192.403 -70.4549 192.403 516.263 GPRESSURE: 44286000 -235.776 237.181 -16.0254 236.416 23.9657 42.3688 25.4502 12.3352 536.269 PRESSAVG: 44286000 25.7236 48.0496 -53.6526 48.0496 -27.0335 -5.10684 -53.6526 -5.10684 -7.85149 GPRESSAVG: 44286000 25.4978 47.3594 -53.9214 46.3433 -26.9817 -5.28402 -51.2359 -6.43323 -8.61309 TIMING: 44286000 CPU: 51935.4, 0.00923441/step Wall: 51935.4, 0.00923441/step, 14.6571 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44286000 1888.6446 10434.3378 6876.6518 92.0549 -81329.6366 487.4384 0.0000 0.0000 24444.4797 -37106.0294 310.6436 -61550.5092 -36937.9774 310.6007 88.5601 108.1528 349911.0930 -3.0538 -3.3657 PRESSURE: 44286500 -79.2657 1.29039 -77.4739 1.29039 -288.201 69.6343 -77.4739 69.6343 -267.714 GPRESSURE: 44286500 4.46409 63.4518 23.7661 -29.0471 -234.79 -24.2439 -159.383 162.218 -355.316 PRESSAVG: 44286500 12.6814 49.134 -13.7356 49.134 -19.9064 20.6471 -13.7356 20.6471 -17.7398 GPRESSAVG: 44286500 14.1394 50.9155 -11.8786 50.5204 -22.9261 19.1859 -13.276 24.0244 -16.3615 TIMING: 44286500 CPU: 51940, 0.00925812/step Wall: 51940, 0.00925812/step, 14.6934 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44286500 1821.7901 10439.8271 6912.8686 88.6614 -80999.1638 270.1899 0.0000 0.0000 24446.0578 -37019.7690 310.6637 -61465.8267 -36838.7245 309.6366 -211.7267 -195.2138 349600.8681 -8.3216 -8.3827 PRESSURE: 44287000 -585.836 -106.144 -1.57438 -106.144 403.205 195.418 -1.57438 195.418 -239.565 GPRESSURE: 44287000 -451.933 -264.205 -35.4526 63.8012 253.056 60.2332 130.585 185.262 -181.55 PRESSAVG: 44287000 61.7088 19.8828 -46.5557 19.8828 11.893 55.4138 -46.5557 55.4138 38.6428 GPRESSAVG: 44287000 61.3576 18.4033 -48.4667 19.1339 14.7817 57.0337 -44.8849 53.6611 38.2981 TIMING: 44287000 CPU: 51944.7, 0.0093439/step Wall: 51944.7, 0.0093439/step, 14.8282 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44287000 1909.3808 10429.3655 6893.5060 88.5626 -81284.7260 555.4526 0.0000 0.0000 24509.9572 -36898.5013 311.4757 -61408.4585 -36715.5392 311.2333 -140.7320 -126.8090 350339.1790 37.4149 38.1458 LDB: ============= START OF LOAD BALANCING ============== 51950 LDB: ============== END OF LOAD BALANCING =============== 51950 LDB: =============== DONE WITH MIGRATION ================ 51950 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51950.3 LDB: Largest compute 3083 load 0.043846 is 13.3% of average load 0.329658 LDB: Average compute 0.011249 is 3.4% of average load 0.329658 LDB: TIME 51950.3 LOAD: AVG 0.329658 MAX 0.357749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 51950.3 LOAD: AVG 0.329658 MAX 0.357749 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 51950.3 LOAD: AVG 0.329658 MAX 0.347579 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 51950.4 LDB: =============== DONE WITH MIGRATION ================ 51950.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44287500 77.8965 -114.051 -203.81 -114.051 93.8804 418.549 -203.81 418.549 -911.159 GPRESSURE: 44287500 23.7146 11.6147 -141.425 -176.155 68.9004 413.217 1.70549 363.122 -751.129 PRESSAVG: 44287500 -1.71365 64.0538 88.9235 64.0538 8.47707 -45.9877 88.9235 -45.9877 17.3214 GPRESSAVG: 44287500 -1.00536 63.977 87.4617 65.7203 9.56982 -45.8563 86.4726 -46.3877 17.4151 TIMING: 44287500 CPU: 51949.4, 0.00930489/step Wall: 51949.4, 0.00930489/step, 14.7651 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44287500 1858.6730 10434.3634 6885.4016 74.2986 -81442.7943 452.5137 0.0000 0.0000 24386.5975 -37350.9465 309.9081 -61737.5440 -37171.1797 310.6395 -246.4606 -219.5047 349274.6772 8.0283 8.6599 PRESSURE: 44288000 214.789 -403.13 173.817 -403.13 -82.5006 -121.849 173.817 -121.849 -435.849 GPRESSURE: 44288000 217.486 -539.48 154.765 -305.538 -91.668 -218.744 174.488 -49.0417 -376.154 PRESSAVG: 44288000 45.3665 -35.4297 -47.8542 -35.4297 -48.8858 -18.7617 -47.8542 -18.7617 -0.657235 GPRESSAVG: 44288000 43.9698 -37.0855 -48.3306 -32.5931 -48.6017 -19.8623 -47.8161 -18.9289 -1.34146 TIMING: 44288000 CPU: 51954, 0.00933311/step Wall: 51954, 0.00933311/step, 14.8085 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44288000 1913.8681 10413.3726 6835.8795 98.3064 -81390.0679 546.4220 0.0000 0.0000 24145.3923 -37436.8270 306.8428 -61582.2193 -37268.1763 309.2343 -101.1871 -83.4452 350814.1570 -1.3922 -1.9911 PRESSURE: 44288500 16.5297 -154.057 -2.46472 -154.057 -508.401 40.8576 -2.46472 40.8576 -316.902 GPRESSURE: 44288500 -32.985 -100.594 -94.5445 -62.7374 -481.038 -3.90849 5.63184 -24.4907 -209.975 PRESSAVG: 44288500 57.061 24.1532 3.19331 24.1532 -33.6768 -36.2389 3.19331 -36.2389 20.9399 GPRESSAVG: 44288500 56.5095 25.5991 3.78691 23.0199 -33.7732 -37.4135 0.55535 -37.2895 22.4221 TIMING: 44288500 CPU: 51958.7, 0.00926738/step Wall: 51958.7, 0.00926739/step, 14.703 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44288500 1901.0789 10459.9186 6849.9230 87.2265 -81459.0499 490.4565 0.0000 0.0000 24411.2433 -37259.2031 310.2213 -61670.4464 -37086.3573 309.1232 -269.5912 -241.3327 350328.4167 14.7747 15.0528 LDB: ============= START OF LOAD BALANCING ============== 51964.9 LDB: ============== END OF LOAD BALANCING =============== 51964.9 LDB: =============== DONE WITH MIGRATION ================ 51964.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51965.2 LDB: Largest compute 3084 load 0.042957 is 13.0% of average load 0.329334 LDB: Average compute 0.011232 is 3.4% of average load 0.329334 LDB: TIME 51965.2 LOAD: AVG 0.329334 MAX 0.355974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 51965.2 LOAD: AVG 0.329334 MAX 0.355974 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 51965.2 LOAD: AVG 0.329334 MAX 0.347069 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 51965.2 LDB: =============== DONE WITH MIGRATION ================ 51965.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44289000 -95.2272 117.002 -100.184 117.002 -352.861 -34.0216 -100.184 -34.0216 -351.786 GPRESSURE: 44289000 -66.3157 122.717 -110.494 132.133 -340.948 -89.3468 -20.6623 -142.522 -308.062 PRESSAVG: 44289000 -9.5412 -2.37255 18.0034 -2.37255 -54.6338 47.287 18.0034 47.287 15.7692 GPRESSAVG: 44289000 -9.82283 -2.15466 19.6565 -3.34361 -53.5421 48.79 18.3293 47.503 16.3081 TIMING: 44289000 CPU: 51963.3, 0.00933901/step Wall: 51963.3, 0.00933901/step, 14.8153 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44289000 1966.8794 10350.5834 6915.7839 95.4875 -81332.0397 490.8738 0.0000 0.0000 24420.8486 -37091.5833 310.3433 -61512.4319 -36917.7612 310.3559 -266.6248 -238.4421 350980.3943 -16.1353 -15.6856 PRESSURE: 44289500 -502.531 -103.075 5.71083 -103.075 30.7222 70.6145 5.71083 70.6145 -726.75 GPRESSURE: 44289500 -457.736 103.642 -32.6571 -90.2764 15.4873 -13.5587 64.5332 -56.3057 -666.397 PRESSAVG: 44289500 -74.311 22.1708 -4.92981 22.1708 36.8412 -6.50749 -4.92981 -6.50749 -19.1782 GPRESSAVG: 44289500 -72.5601 22.9757 -6.29914 23.0601 36.3465 -6.80284 -5.4153 -5.84734 -20.3423 TIMING: 44289500 CPU: 51968, 0.0092239/step Wall: 51968, 0.0092239/step, 14.6314 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44289500 1974.9819 10468.9392 6876.3227 79.9749 -81146.5226 195.7746 0.0000 0.0000 24500.4270 -37050.1022 311.3546 -61550.5293 -36879.1893 310.9399 -399.5194 -369.5483 351585.3076 -18.8827 -18.8519 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 -619.412 -211.465 49.5079 -211.465 -264.111 -67.3578 49.5079 -67.3578 -418.177 GPRESSURE: 44290000 -586.671 -148.966 121.282 -105.263 -197.341 -101.101 -157.575 139.029 -469.23 PRESSAVG: 44290000 -37.4611 27.7889 11.0028 27.7889 19.5904 10.4991 11.0028 10.4991 -17.4193 GPRESSAVG: 44290000 -34.8883 29.2421 13.1034 25.5695 19.342 12.176 11.6895 10.9135 -15.7701 TIMING: 44290000 CPU: 51972.6, 0.00928778/step Wall: 51972.6, 0.00928778/step, 14.7315 hours remaining, 3913.921875 MB of memory 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 1976.0658 10442.7170 6898.8195 89.1654 -81516.1914 761.0200 0.0000 0.0000 24505.3094 -36843.0943 311.4167 -61348.4036 -36665.4122 311.7145 -433.9001 -417.7474 351121.9778 -11.7633 -10.4388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44290000 PRESSURE: 44290500 -395.308 46.802 128.583 46.802 398.999 67.0261 128.583 67.0261 -43.6535 GPRESSURE: 44290500 -233.587 81.656 142.868 168.364 364.817 -118.244 44.7504 138.32 -136.737 PRESSAVG: 44290500 29.2168 13.6729 7.22817 13.6729 -2.61422 21.9646 7.22817 21.9646 -12.9253 GPRESSAVG: 44290500 29.9694 12.6837 7.13067 14.4011 -3.18429 23.0625 7.51607 22.2201 -12.4167 TIMING: 44290500 CPU: 51977.2, 0.00928528/step Wall: 51977.2, 0.00928528/step, 14.7262 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44290500 1910.8457 10427.4142 6873.0871 86.7220 -81230.9470 438.2873 0.0000 0.0000 24559.7787 -36934.8120 312.1089 -61494.5907 -36750.8028 310.9707 -13.3210 -1.8358 349248.5162 4.5591 4.7895 LDB: ============= START OF LOAD BALANCING ============== 51979.7 LDB: ============== END OF LOAD BALANCING =============== 51979.7 LDB: =============== DONE WITH MIGRATION ================ 51979.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51980.1 LDB: Largest compute 454 load 0.044371 is 13.4% of average load 0.330117 LDB: Average compute 0.011220 is 3.4% of average load 0.330117 LDB: TIME 51980.1 LOAD: AVG 0.330117 MAX 0.359371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 51980.1 LOAD: AVG 0.330117 MAX 0.359371 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 51980.1 LOAD: AVG 0.330117 MAX 0.347894 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 51980.1 LDB: =============== DONE WITH MIGRATION ================ 51980.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44291000 333.071 10.1694 213.724 10.1694 132.92 27.6941 213.724 27.6941 249.286 GPRESSURE: 44291000 208.946 34.0814 172.941 -76.7026 217.978 -4.302 39.0243 -53.4351 363.774 PRESSAVG: 44291000 -86.8486 53.0185 26.2618 53.0185 47.7994 -44.4374 26.2618 -44.4374 5.30401 GPRESSAVG: 44291000 -87.0264 52.356 26.9628 52.746 49.1941 -43.0654 26.1159 -44.2797 5.60398 TIMING: 44291000 CPU: 51981.9, 0.00927679/step Wall: 51981.9, 0.00927679/step, 14.7114 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44291000 1927.7293 10361.7591 6905.9044 83.1036 -81212.5576 543.7746 0.0000 0.0000 24500.9342 -36889.3523 311.3611 -61390.2865 -36699.2245 312.4890 238.4255 263.5657 350963.3368 -11.2484 -10.7428 PRESSURE: 44291500 119.859 35.2255 -57.6212 35.2255 368.953 -248.188 -57.6212 -248.188 -74.1347 GPRESSURE: 44291500 137.252 -132.362 -144.704 59.6109 389.085 -300.7 -76.8379 -120.248 -8.09085 PRESSAVG: 44291500 19.1346 69.2502 15.4891 69.2502 1.33619 -0.384532 15.4891 -0.384532 -0.992417 GPRESSAVG: 44291500 20.5114 71.1404 15.8649 68.2392 -0.574262 -1.71974 15.6352 2.25834 -0.681016 TIMING: 44291500 CPU: 51986.5, 0.00925564/step Wall: 51986.5, 0.00925564/step, 14.6766 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44291500 1903.1774 10361.4325 6892.2290 85.8868 -81410.7480 590.4994 0.0000 0.0000 24370.6757 -37206.8473 309.7057 -61577.5230 -37036.6401 310.7343 138.2255 172.7487 348937.4403 6.4928 6.4187 PRESSURE: 44292000 489.724 330.446 -261.826 330.446 -22.345 183.231 -261.826 183.231 311.729 GPRESSURE: 44292000 687.843 384.708 -188.225 214.951 -30.6449 151.032 -318.553 393.233 198.915 PRESSAVG: 44292000 51.6877 69.2102 6.89719 69.2102 -36.6021 -21.1158 6.89719 -21.1158 20.5039 GPRESSAVG: 44292000 51.8146 68.2743 7.35043 67.4475 -35.7755 -18.032 4.23938 -23.7232 19.9886 TIMING: 44292000 CPU: 51991.1, 0.00925179/step Wall: 51991.1, 0.00925179/step, 14.6692 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44292000 1877.3281 10470.0941 6839.1752 95.7035 -81662.0347 816.9210 0.0000 0.0000 24381.1718 -37181.6411 309.8391 -61562.8128 -37015.7129 310.2340 259.7024 285.3711 350197.7504 11.8632 12.0092 LDB: ============= START OF LOAD BALANCING ============== 51994.5 LDB: ============== END OF LOAD BALANCING =============== 51994.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51994.5 LDB: ============= START OF LOAD BALANCING ============== 51994.9 LDB: Largest compute 1040 load 0.041347 is 12.6% of average load 0.327604 LDB: Average compute 0.011172 is 3.4% of average load 0.327604 LDB: TIME 51994.9 LOAD: AVG 0.327604 MAX 0.349921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 51994.9 LOAD: AVG 0.327604 MAX 0.349921 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 51994.9 LOAD: AVG 0.327604 MAX 0.34541 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 51994.9 LDB: =============== DONE WITH MIGRATION ================ 51994.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44292500 -421.984 220.843 79.0534 220.843 59.3278 -16.7186 79.0534 -16.7186 205.16 GPRESSURE: 44292500 -333.013 265.98 56.7205 231.878 121.052 93.1376 170.064 -60.1793 121.995 PRESSAVG: 44292500 6.13442 50.4856 -35.5069 50.4856 -44.9972 11.6146 -35.5069 11.6146 -14.4957 GPRESSAVG: 44292500 4.74802 51.9616 -36.2742 51.6598 -43.6043 11.8021 -34.4413 11.9025 -13.5758 TIMING: 44292500 CPU: 51995.8, 0.00924115/step Wall: 51995.8, 0.00924115/step, 14.6511 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44292500 1910.2470 10379.5002 6853.9582 86.7185 -81587.3712 761.1203 0.0000 0.0000 24463.5560 -37132.2710 310.8861 -61595.8269 -36957.5067 309.5878 -52.4987 -29.9885 350524.2025 -17.7862 -17.4773 PRESSURE: 44293000 -370.754 -387.365 373.081 -387.365 -229.102 -78.3985 373.081 -78.3985 -299.478 GPRESSURE: 44293000 -331.757 -439.597 407.992 -274.914 -174.687 112.289 373.605 -200.901 -352.664 PRESSAVG: 44293000 -2.30431 39.2609 -11.5515 39.2609 -13.2734 62.2176 -11.5515 62.2176 24.4841 GPRESSAVG: 44293000 -1.99213 37.3633 -11.4141 40.6119 -14.8896 62.7296 -10.2597 61.6303 24.6687 TIMING: 44293000 CPU: 52000.4, 0.00924247/step Wall: 52000.4, 0.00924247/step, 14.6519 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44293000 1882.9775 10386.9142 6875.1245 98.8704 -81478.3674 552.5503 0.0000 0.0000 24411.7815 -37270.1491 310.2281 -61681.9306 -37095.3927 309.2951 -299.7780 -286.3694 350916.1991 2.9688 2.5956 PRESSURE: 44293500 -375.481 187.097 -59.2824 187.097 46.8495 39.8376 -59.2824 39.8376 209.979 GPRESSURE: 44293500 -376.513 240.6 41.2318 288.473 98.0518 36.337 34.9592 1.05646 192.034 PRESSAVG: 44293500 -38.5997 44.6583 8.51028 44.6583 58.2099 36.053 8.51028 36.053 -8.17951 GPRESSAVG: 44293500 -40.7151 44.7034 8.15389 44.9851 56.9574 34.4679 11.1515 36.1271 -8.56113 TIMING: 44293500 CPU: 52005, 0.00925108/step Wall: 52005, 0.00925108/step, 14.6642 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44293500 1949.2082 10471.1444 6851.9485 99.0796 -82059.5416 879.2660 0.0000 0.0000 24298.8089 -37510.0861 308.7924 -61808.8950 -37328.2939 308.7748 -39.5509 -28.8092 350973.9909 3.8102 2.5604 LDB: ============= START OF LOAD BALANCING ============== 52009.3 LDB: ============== END OF LOAD BALANCING =============== 52009.3 LDB: =============== DONE WITH MIGRATION ================ 52009.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52009.7 LDB: Largest compute 732 load 0.042630 is 12.9% of average load 0.329264 LDB: Average compute 0.011219 is 3.4% of average load 0.329264 LDB: TIME 52009.7 LOAD: AVG 0.329264 MAX 0.355766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52009.7 LOAD: AVG 0.329264 MAX 0.355766 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52009.7 LOAD: AVG 0.329264 MAX 0.346375 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52009.7 LDB: =============== DONE WITH MIGRATION ================ 52009.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44294000 135.785 274.335 86.9177 274.335 100.529 190.026 86.9177 190.026 520.651 GPRESSURE: 44294000 132.325 78.2719 182.668 122.893 164.661 238.477 67.6048 107.799 512.277 PRESSAVG: 44294000 -9.69851 -3.92509 9.78906 -3.92509 40.3195 -0.756586 9.78906 -0.756586 7.86713 GPRESSAVG: 44294000 -9.42371 -3.76109 11.8281 -3.83022 40.3809 -1.28635 7.50025 -1.73383 5.35568 TIMING: 44294000 CPU: 52009.6, 0.00928061/step Wall: 52009.6, 0.00928061/step, 14.7098 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44294000 1906.8692 10412.2307 6842.1462 96.8166 -81833.7281 779.9284 0.0000 0.0000 24358.6864 -37437.0508 309.5534 -61795.7372 -37254.6882 309.0238 252.3216 269.7544 349489.2852 12.8294 12.1043 PRESSURE: 44294500 293.362 -96.7609 331.323 -96.7609 -179.733 130.088 331.323 130.088 -344.621 GPRESSURE: 44294500 354.525 -51.431 202.82 -43.5346 -173.659 8.94091 399.645 53.4707 -306.32 PRESSAVG: 44294500 17.298 -30.9105 -9.47441 -30.9105 -0.742511 -22.032 -9.47441 -22.032 0.229756 GPRESSAVG: 44294500 17.3578 -29.4392 -10.98 -30.2071 -0.738982 -22.7372 -9.59263 -21.613 0.298393 TIMING: 44294500 CPU: 52014.2, 0.00921145/step Wall: 52014.2, 0.00921145/step, 14.5989 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44294500 1886.6006 10389.3196 6847.3009 90.7538 -81246.8867 376.6400 0.0000 0.0000 24363.7966 -37292.4753 309.6183 -61656.2719 -37111.7604 309.6303 -76.9974 -41.8179 350888.5264 5.5951 5.6391 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 819.47 -0.915468 400.512 -0.915468 368.401 -127.491 400.512 -127.491 833.74 GPRESSURE: 44295000 696.472 -176.548 365.325 203.67 470.804 -87.2682 476.107 -266.371 883.119 PRESSAVG: 44295000 -26.3116 3.32363 -0.984498 3.32363 -40.0508 -55.908 -0.984498 -55.908 26.8691 GPRESSAVG: 44295000 -26.5703 1.67874 -2.62099 5.46084 -40.0479 -56.4957 -1.44606 -55.1475 25.1301 TIMING: 44295000 CPU: 52018.9, 0.00929043/step Wall: 52018.9, 0.00929043/step, 14.7228 hours remaining, 3913.921875 MB of memory 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 1849.0273 10262.1551 6868.3436 89.4025 -81231.8946 638.9330 0.0000 0.0000 24359.6393 -37164.3939 309.5655 -61524.0331 -36984.6898 310.1572 673.8703 683.4653 351427.6861 -13.1644 -13.8294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44295000 LDB: ============= START OF LOAD BALANCING ============== 52024.1 LDB: ============== END OF LOAD BALANCING =============== 52024.1 LDB: =============== DONE WITH MIGRATION ================ 52024.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52024.5 LDB: Largest compute 732 load 0.044253 is 13.5% of average load 0.327962 LDB: Average compute 0.011209 is 3.4% of average load 0.327962 LDB: TIME 52024.5 LOAD: AVG 0.327962 MAX 0.359297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52024.5 LOAD: AVG 0.327962 MAX 0.359297 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52024.5 LOAD: AVG 0.327962 MAX 0.345695 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52024.5 LDB: =============== DONE WITH MIGRATION ================ 52024.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44295500 -31.3875 -120.21 55.5338 -120.21 -54.4877 18.5672 55.5338 18.5672 -151.158 GPRESSURE: 44295500 59.3242 -249.199 -1.2606 -56.0037 -19.0399 -79.6735 33.9699 113.441 -228.979 PRESSAVG: 44295500 -51.021 -44.2016 42.2835 -44.2016 44.3344 -59.3709 42.2835 -59.3709 -8.95561 GPRESSAVG: 44295500 -52.2956 -40.3912 40.8173 -43.7485 44.4672 -59.223 40.9329 -60.7916 -8.27954 TIMING: 44295500 CPU: 52023.5, 0.00930862/step Wall: 52023.5, 0.00930862/step, 14.7503 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44295500 1937.9735 10510.3034 6878.8133 96.8421 -81733.0843 709.3124 0.0000 0.0000 24460.4719 -37139.3678 310.8469 -61599.8398 -36952.4313 310.2598 -79.0109 -62.8981 351098.3023 -5.2141 -5.3693 PRESSURE: 44296000 5.9484 266.119 334.366 266.119 425.378 -323.196 334.366 -323.196 -194.786 GPRESSURE: 44296000 55.6283 243.594 149.535 161.954 421.891 -172.137 114.435 -207.209 -157.495 PRESSAVG: 44296000 -25.74 -5.42575 13.575 -5.42575 25.4385 -57.6595 13.575 -57.6595 -4.06443 GPRESSAVG: 44296000 -25.2896 -6.5475 11.6804 -6.55592 25.1653 -58.5727 12.4646 -57.7756 -3.92032 TIMING: 44296000 CPU: 52028.2, 0.009229/step Wall: 52028.2, 0.009229/step, 14.6228 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44296000 1908.8461 10466.3579 6910.3214 86.2583 -81612.2236 750.6733 0.0000 0.0000 24402.3793 -37087.3874 310.1086 -61489.7667 -36905.4692 310.8182 78.8466 106.6748 349612.9204 -1.4553 -1.3482 PRESSURE: 44296500 -372.073 -90.6406 -145.25 -90.6406 -85.9165 -136.321 -145.25 -136.321 122.586 GPRESSURE: 44296500 -238.994 43.4903 -75.8588 -39.5726 -131.196 4.87455 -76.3223 -189.638 43.802 PRESSAVG: 44296500 -66.0094 2.3744 49.001 2.3744 51.6707 -31.8259 49.001 -31.8259 -7.10693 GPRESSAVG: 44296500 -65.0909 1.48323 48.6747 4.40648 51.865 -31.8291 50.1184 -32.5221 -6.51386 TIMING: 44296500 CPU: 52032.8, 0.00927436/step Wall: 52032.8, 0.00927436/step, 14.6934 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44296500 1932.8054 10469.2941 6910.8135 88.3227 -81452.7251 566.0170 0.0000 0.0000 24391.1887 -37094.2837 309.9664 -61485.4724 -36919.2525 309.7298 -111.8014 -108.7963 349943.1466 -7.1485 -6.5799 LDB: ============= START OF LOAD BALANCING ============== 52039 LDB: ============== END OF LOAD BALANCING =============== 52039 LDB: =============== DONE WITH MIGRATION ================ 52039 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52039.4 LDB: Largest compute 1084 load 0.041805 is 12.7% of average load 0.329282 LDB: Average compute 0.011241 is 3.4% of average load 0.329282 LDB: TIME 52039.4 LOAD: AVG 0.329282 MAX 0.363309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52039.4 LOAD: AVG 0.329282 MAX 0.363309 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52039.4 LOAD: AVG 0.329282 MAX 0.347185 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52039.4 LDB: =============== DONE WITH MIGRATION ================ 52039.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44297000 385.599 94.1565 147.646 94.1565 -110.782 105.823 147.646 105.823 -527.543 GPRESSURE: 44297000 322.836 43.4096 322.577 -119.932 47.9184 115.201 118.933 16.043 -570.878 PRESSAVG: 44297000 -0.33059 -11.8961 -12.0925 -11.8961 -11.4603 -52.0142 -12.0925 -52.0142 3.18142 GPRESSAVG: 44297000 -0.18738 -12.2336 -12.4975 -13.0343 -11.1318 -52.608 -11.4892 -51.7426 4.7125 TIMING: 44297000 CPU: 52037.5, 0.00933104/step Wall: 52037.5, 0.00933104/step, 14.7819 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44297000 1894.9549 10522.1301 6893.4302 85.9273 -81354.8870 523.5617 0.0000 0.0000 24500.7367 -36934.1462 311.3586 -61434.8829 -36752.8101 310.5193 -84.2421 -66.7079 349821.5967 -2.8698 -2.2022 PRESSURE: 44297500 -296.705 110.64 216.157 110.64 76.0735 -66.9836 216.157 -66.9836 198.067 GPRESSURE: 44297500 -271.046 96.6589 181.677 118.438 95.7045 -117.013 401.128 -61.5831 216.799 PRESSAVG: 44297500 -65.9731 47.3764 28.5007 47.3764 63.7875 57.6244 28.5007 57.6244 19.6988 GPRESSAVG: 44297500 -67.0502 46.8444 26.3171 45.3628 63.3473 58.4749 29.4842 57.0339 17.7724 TIMING: 44297500 CPU: 52042.1, 0.00924906/step Wall: 52042.1, 0.00924906/step, 14.6508 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44297500 1882.8175 10599.3274 6860.3195 87.3476 -81252.9555 634.4828 0.0000 0.0000 24519.8339 -36668.8268 311.6012 -61188.6607 -36495.6430 312.0658 -7.5216 13.8193 350875.3645 5.8377 4.6898 PRESSURE: 44298000 -211.716 -21.6715 40.888 -21.6715 -387.677 220.825 40.888 220.825 -57.8305 GPRESSURE: 44298000 -246.872 2.05945 313.568 -51.2673 -266.049 78.3444 -281.13 191.556 -76.3281 PRESSAVG: 44298000 -55.6269 8.13548 -8.53423 8.13548 -28.6283 -54.1574 -8.53423 -54.1574 -14.5886 GPRESSAVG: 44298000 -55.9438 7.59094 -6.85627 6.58084 -27.0755 -55.1905 -9.46047 -54.9841 -13.3795 TIMING: 44298000 CPU: 52046.7, 0.00921656/step Wall: 52046.7, 0.00921656/step, 14.598 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44298000 1937.3640 10382.7246 6913.8112 89.1566 -81245.8543 593.1675 0.0000 0.0000 24737.5361 -36592.0942 314.3678 -61329.6303 -36414.4352 312.9238 -219.0742 -196.4165 351269.4300 -32.9479 -32.1330 PRESSURE: 44298500 218.366 43.4921 -118.94 43.4921 -111.267 141.383 -118.94 141.383 -148.571 GPRESSURE: 44298500 226.333 34.8186 -42.2566 -81.8277 -221.932 -26.2512 -271.529 -58.4924 9.54138 PRESSAVG: 44298500 -33.5196 36.9823 -18.6995 36.9823 38.4142 -29.0907 -18.6995 -29.0907 7.22807 GPRESSAVG: 44298500 -31.929 37.1861 -19.187 36.2972 37.9213 -29.7987 -18.7689 -29.0487 6.7819 TIMING: 44298500 CPU: 52051.3, 0.00921714/step Wall: 52051.3, 0.00921714/step, 14.5976 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44298500 1965.7786 10540.2233 6899.5736 79.3805 -81305.8447 770.4246 0.0000 0.0000 24466.2882 -36584.1759 310.9208 -61050.4641 -36413.9776 312.7220 -13.8239 4.6474 352534.7605 4.0409 4.2581 LDB: ============= START OF LOAD BALANCING ============== 52053.8 LDB: ============== END OF LOAD BALANCING =============== 52053.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52053.8 LDB: ============= START OF LOAD BALANCING ============== 52054.1 LDB: Largest compute 732 load 0.042796 is 13.1% of average load 0.326656 LDB: Average compute 0.011160 is 3.4% of average load 0.326656 LDB: TIME 52054.1 LOAD: AVG 0.326656 MAX 0.352824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52054.1 LOAD: AVG 0.326656 MAX 0.352824 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52054.1 LOAD: AVG 0.326656 MAX 0.343972 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52054.1 LDB: =============== DONE WITH MIGRATION ================ 52054.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44299000 -290.626 -153.936 -308.932 -153.936 329.649 341.137 -308.932 341.137 404.098 GPRESSURE: 44299000 -212.379 -19.125 -261.647 -149.012 263.016 316.336 -270.577 356.102 431.192 PRESSAVG: 44299000 -49.5896 -10.6144 28.1197 -10.6144 55.4698 1.83555 28.1197 1.83555 34.2882 GPRESSAVG: 44299000 -49.4585 -9.76397 29.1343 -10.4282 56.4366 0.996701 28.3209 2.57462 33.3129 TIMING: 44299000 CPU: 52055.9, 0.00922606/step Wall: 52055.9, 0.00922606/step, 14.6105 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44299000 1935.8729 10329.0239 6891.5591 82.5945 -81836.3640 817.3759 0.0000 0.0000 24443.7236 -37336.2142 310.6340 -61779.9378 -37159.6850 310.4875 147.7072 160.6095 350822.8959 13.3895 13.4303 PRESSURE: 44299500 132.807 94.9453 -97.3007 94.9453 -124.297 -77.6234 -97.3007 -77.6234 127.538 GPRESSURE: 44299500 120.345 -35.122 -40.2249 282.741 -111.258 -139.102 -33.8555 -44.7197 188.87 PRESSAVG: 44299500 -69.5372 -30.4727 26.9082 -30.4727 78.7346 -101.863 26.9082 -101.863 15.4124 GPRESSAVG: 44299500 -69.9029 -28.7862 28.4328 -31.9296 78.636 -101.509 28.0642 -103.522 15.2322 TIMING: 44299500 CPU: 52060.5, 0.0092533/step Wall: 52060.5, 0.0092533/step, 14.6523 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44299500 1906.2549 10485.8415 6885.1613 86.4750 -81600.7548 779.0264 0.0000 0.0000 24330.9250 -37127.0707 309.2006 -61457.9957 -36944.9802 309.5944 45.3495 65.9855 349909.8899 8.2033 7.9884 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 -99.7644 -376.147 8.76793 -376.147 598.573 53.7451 8.76793 53.7451 219.479 GPRESSURE: 44300000 -10.6507 -170.316 13.7381 -213.295 477.208 -112.398 -14.1745 132.586 259.49 PRESSAVG: 44300000 -37.3512 -79.0715 58.8857 -79.0715 31.6145 43.5022 58.8857 43.5022 -21.1156 GPRESSAVG: 44300000 -35.5446 -78.2734 58.8302 -80.6899 32.7197 42.7806 56.9409 42.8916 -22.5301 TIMING: 44300000 CPU: 52065.2, 0.00926135/step Wall: 52065.2, 0.00926135/step, 14.6638 hours remaining, 3913.921875 MB of memory 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 1888.4104 10445.1206 6953.1124 97.3577 -81536.3969 742.2677 0.0000 0.0000 24422.0444 -36988.0837 310.3585 -61410.1280 -36816.4491 310.2495 239.4293 242.0159 349510.8556 -8.9508 -8.4516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44300000 LDB: ============= START OF LOAD BALANCING ============== 52068.6 LDB: ============== END OF LOAD BALANCING =============== 52068.6 LDB: =============== DONE WITH MIGRATION ================ 52068.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52068.9 LDB: Largest compute 798 load 0.041390 is 12.6% of average load 0.329485 LDB: Average compute 0.011214 is 3.4% of average load 0.329485 LDB: TIME 52068.9 LOAD: AVG 0.329485 MAX 0.358058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52068.9 LOAD: AVG 0.329485 MAX 0.358058 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52068.9 LOAD: AVG 0.329485 MAX 0.347403 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52068.9 LDB: =============== DONE WITH MIGRATION ================ 52068.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44300500 -25.5228 -307.927 1.24836 -307.927 570.602 -39.5275 1.24836 -39.5275 232.068 GPRESSURE: 44300500 62.6776 -234.382 -43.4425 -304.267 469.239 -176.857 -70.6956 53.1771 328.9 PRESSAVG: 44300500 -20.5419 -38.8431 32.4714 -38.8431 18.3195 -31.537 32.4714 -31.537 57.5088 GPRESSAVG: 44300500 -21.0196 -41.5805 32.0718 -39.0848 17.8661 -30.5825 32.3673 -30.3859 55.9083 TIMING: 44300500 CPU: 52069.8, 0.0093103/step Wall: 52069.8, 0.0093103/step, 14.74 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44300500 1979.7382 10351.1912 6875.1297 92.3233 -81328.6960 569.1172 0.0000 0.0000 24520.1694 -36941.0269 311.6055 -61461.1963 -36769.1460 311.3056 259.0492 286.9388 348663.9319 18.4288 17.5849 PRESSURE: 44301000 487.619 116.114 -718.63 116.114 463.228 -352.321 -718.63 -352.321 -121.734 GPRESSURE: 44301000 537.424 130.692 -584.826 61.8841 487.151 -210.95 -681.874 -296.02 -127.507 PRESSAVG: 44301000 -51.0241 -10.3056 32.7684 -10.3056 18.9618 -47.7396 32.7684 -47.7396 19.6392 GPRESSAVG: 44301000 -51.917 -9.17884 34.1712 -9.68955 19.8186 -47.1016 34.2692 -47.8506 18.8298 TIMING: 44301000 CPU: 52074.4, 0.00921308/step Wall: 52074.4, 0.00921308/step, 14.5848 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44301000 1877.6805 10348.3248 6901.3556 99.6409 -81370.5089 712.9660 0.0000 0.0000 24202.0333 -37228.5079 307.5626 -61430.5412 -37051.3399 310.3558 276.3711 299.0225 349756.4823 -4.1410 -4.4228 PRESSURE: 44301500 305.04 230.787 262.307 230.787 295.02 225.413 262.307 225.413 430.014 GPRESSURE: 44301500 416.621 91.4635 153.473 193.15 237.738 -48.5047 277.066 90.26 425.52 PRESSAVG: 44301500 -73.5913 -7.18109 -16.4134 -7.18109 17.5282 8.20857 -16.4134 8.20857 13.9381 GPRESSAVG: 44301500 -74.6191 -4.8917 -16.1679 -6.58617 18.0265 5.17352 -17.1228 7.30842 14.5478 TIMING: 44301500 CPU: 52079.1, 0.00927809/step Wall: 52079.1, 0.00927809/step, 14.6864 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44301500 1871.1901 10506.3388 6886.5956 96.6398 -81655.0173 738.8033 0.0000 0.0000 24349.1665 -37206.2834 309.4324 -61555.4499 -37030.0283 310.0293 343.3580 359.9596 348550.2997 -14.0417 -14.0149 LDB: ============= START OF LOAD BALANCING ============== 52083.4 LDB: ============== END OF LOAD BALANCING =============== 52083.4 LDB: =============== DONE WITH MIGRATION ================ 52083.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52083.8 LDB: Largest compute 3083 load 0.042840 is 13.0% of average load 0.329058 LDB: Average compute 0.011229 is 3.4% of average load 0.329058 LDB: TIME 52083.8 LOAD: AVG 0.329058 MAX 0.354484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52083.8 LOAD: AVG 0.329058 MAX 0.354484 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52083.8 LOAD: AVG 0.329058 MAX 0.346915 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52083.8 LDB: =============== DONE WITH MIGRATION ================ 52083.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44302000 -31.8283 211.849 -88.4441 211.849 369.933 181.355 -88.4441 181.355 -17.6518 GPRESSURE: 44302000 -60.0415 104.686 -109.993 107.093 388.17 75.0466 -244.301 313.349 -5.35876 PRESSAVG: 44302000 -27.6563 31.4477 -52.002 31.4477 11.3337 -59.3448 -52.002 -59.3448 30.6119 GPRESSAVG: 44302000 -29.7987 31.4619 -49.8864 29.7762 11.8619 -59.525 -53.6323 -61.6665 32.4169 TIMING: 44302000 CPU: 52083.7, 0.00928863/step Wall: 52083.7, 0.00928863/step, 14.7018 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44302000 1928.3521 10399.2254 6897.4776 96.7264 -81951.1701 890.9996 0.0000 0.0000 24344.6999 -37393.6890 309.3756 -61738.3889 -37231.4902 309.1591 106.8176 107.5898 349623.1501 4.7631 4.8267 PRESSURE: 44302500 -80.8029 228.311 224.086 228.311 463.176 124.617 224.086 124.617 -44.0208 GPRESSURE: 44302500 29.9323 203.288 404.491 256.178 466.025 136.603 55.3101 48.1522 -82.2318 PRESSAVG: 44302500 -33.1165 33.2742 -24.5189 33.2742 -12.6174 -0.15364 -24.5189 -0.15364 16.4659 GPRESSAVG: 44302500 -33.1097 34.0325 -25.1767 32.7946 -12.2468 -1.80481 -23.7554 0.965739 15.3291 TIMING: 44302500 CPU: 52088.4, 0.00926753/step Wall: 52088.4, 0.00926753/step, 14.6672 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44302500 1875.4270 10462.8938 6862.3931 75.8641 -81673.9145 699.6268 0.0000 0.0000 24423.5409 -37274.1688 310.3775 -61697.7097 -37093.7866 309.7121 112.7840 137.9085 350589.3572 -9.7560 -10.0092 PRESSURE: 44303000 -303.449 69.4271 338.539 69.4271 -11.4636 184.585 338.539 184.585 143.746 GPRESSURE: 44303000 -262.59 27.0049 250.955 -12.2765 5.564 187.215 206.123 238.146 134.936 PRESSAVG: 44303000 -68.8538 17.4273 -46.0609 17.4273 53.7168 27.7489 -46.0609 27.7489 14.0917 GPRESSAVG: 44303000 -71.2589 16.1014 -46.0947 17.3587 53.553 27.9979 -47.1539 28.1019 12.9405 TIMING: 44303000 CPU: 52093, 0.00925286/step Wall: 52093, 0.00925286/step, 14.6427 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44303000 1929.7408 10396.8193 6854.4754 95.2580 -81449.6687 486.3378 0.0000 0.0000 24640.3414 -37046.6960 313.1327 -61687.0375 -36859.7880 311.5891 -57.0557 -40.6966 350738.6507 -0.3485 -1.5885 LDB: ============= START OF LOAD BALANCING ============== 52098.2 LDB: ============== END OF LOAD BALANCING =============== 52098.2 LDB: =============== DONE WITH MIGRATION ================ 52098.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52098.6 LDB: Largest compute 1084 load 0.042856 is 13.1% of average load 0.328241 LDB: Average compute 0.011217 is 3.4% of average load 0.328241 LDB: TIME 52098.6 LOAD: AVG 0.328241 MAX 0.352652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52098.6 LOAD: AVG 0.328241 MAX 0.352652 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52098.6 LOAD: AVG 0.328241 MAX 0.345753 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52098.6 LDB: =============== DONE WITH MIGRATION ================ 52098.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44303500 -277.095 77.4542 207.976 77.4542 -203.138 -46.7338 207.976 -46.7338 153.897 GPRESSURE: 44303500 -100.508 -19.3043 140.051 -106.752 -182.547 -71.167 336.575 -49.3278 -54.3261 PRESSAVG: 44303500 13.8352 19.977 -58.1042 19.977 10.9361 -6.41179 -58.1042 -6.41179 22.1131 GPRESSAVG: 44303500 13.4932 20.7588 -59.9645 21.519 13.2284 -5.32892 -57.0562 -4.7224 22.3127 TIMING: 44303500 CPU: 52097.6, 0.00926385/step Wall: 52097.6, 0.00926385/step, 14.6588 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44303500 1925.4815 10390.8573 6917.3181 76.0241 -81188.9967 404.8374 0.0000 0.0000 24586.7789 -36887.6994 312.4520 -61474.4783 -36704.3363 311.6232 -108.7789 -112.4603 350397.5922 15.6282 16.3448 PRESSURE: 44304000 556.444 -34.1495 0.742021 -34.1495 255.501 -91.8118 0.742021 -91.8118 -19.8609 GPRESSURE: 44304000 480.161 -70.652 123.601 105.898 274.227 -19.6242 -144.105 156.738 98.9899 PRESSAVG: 44304000 -17.7827 67.7528 -14.624 67.7528 4.21264 -9.16745 -14.624 -9.16745 9.76374 GPRESSAVG: 44304000 -16.8554 67.7092 -13.0834 68.9494 2.00325 -9.17601 -12.6121 -10.9649 11.0946 TIMING: 44304000 CPU: 52102.2, 0.00924488/step Wall: 52102.2, 0.00924488/step, 14.6275 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44304000 1922.8844 10485.3855 6914.5274 99.6524 -81953.3556 856.0822 0.0000 0.0000 24644.8208 -37030.0029 313.1896 -61674.8237 -36851.2774 311.5010 264.0282 284.4595 349756.2911 -1.2688 -1.2525 PRESSURE: 44304500 148.405 49.6594 0.656908 49.6594 285.98 398.877 0.656908 398.877 -162.421 GPRESSURE: 44304500 293.269 -155.723 89.9389 54.1329 122.859 249.387 147.438 434.076 -123.605 PRESSAVG: 44304500 -27.4188 -19.6146 -22.0354 -19.6146 0.413411 12.9673 -22.0354 12.9673 3.11523 GPRESSAVG: 44304500 -28.5547 -20.621 -22.9095 -20.5072 -1.47341 12.2899 -22.3378 12.2467 3.97396 TIMING: 44304500 CPU: 52106.9, 0.00929141/step Wall: 52106.9, 0.00929141/step, 14.6998 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44304500 1857.5740 10478.2507 6931.2731 77.1545 -81357.4365 585.6706 0.0000 0.0000 24424.0001 -37003.5135 310.3834 -61427.5136 -36820.0405 311.4012 90.6549 97.5074 351190.9085 -7.9634 -8.6847 LDB: ============= START OF LOAD BALANCING ============== 52113 LDB: ============== END OF LOAD BALANCING =============== 52113 LDB: =============== DONE WITH MIGRATION ================ 52113 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52113.4 LDB: Largest compute 3084 load 0.044090 is 13.4% of average load 0.327915 LDB: Average compute 0.011189 is 3.4% of average load 0.327915 LDB: TIME 52113.4 LOAD: AVG 0.327915 MAX 0.357074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52113.4 LOAD: AVG 0.327915 MAX 0.357074 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52113.4 LOAD: AVG 0.327915 MAX 0.34537 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52113.4 LDB: =============== DONE WITH MIGRATION ================ 52113.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44305000 WRITING COORDINATES TO RESTART FILE AT STEP 44305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44305000 -154.151 -37.0928 284.529 -37.0928 -378.082 6.30865 284.529 6.30865 209.958 GPRESSURE: 44305000 -132.39 21.6223 218.844 135.88 -357.038 -2.00054 255.821 -43.4877 160.96 PRESSAVG: 44305000 -10.4231 -40.167 -22.0923 -40.167 53.6852 21.8516 -22.0923 21.8516 6.32465 GPRESSAVG: 44305000 -8.1585 -39.6546 -21.0451 -41.6764 53.2825 22.9069 -24.7757 20.1469 6.33566 TIMING: 44305000 CPU: 52111.6, 0.00948106/step Wall: 52111.6, 0.00948106/step, 14.9985 hours remaining, 3913.921875 MB of memory 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 1881.3980 10492.9158 6943.1493 87.8244 -81098.9842 414.6432 0.0000 0.0000 24711.3768 -36567.6767 314.0354 -61279.0535 -36389.8106 311.8685 -107.4252 -109.4894 351287.5251 16.5289 17.1532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44305000 PRESSURE: 44305500 269.314 -439.227 -223.763 -439.227 -238.394 -260.425 -223.763 -260.425 324.472 GPRESSURE: 44305500 203.032 -313.504 -161.468 -258.707 -140.212 -104.259 -151.333 -255.445 321.691 PRESSAVG: 44305500 24.7335 -29.7005 -27.0591 -29.7005 -16.4125 34.4996 -27.0591 34.4996 -14.9874 GPRESSAVG: 44305500 24.0696 -29.8815 -29.2822 -30.4284 -17.0664 34.6764 -24.2658 35.7482 -14.1677 TIMING: 44305500 CPU: 52116.2, 0.00924598/step Wall: 52116.2, 0.00924598/step, 14.6253 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44305500 1915.9975 10449.4023 6915.0438 88.5074 -81297.4064 497.2881 0.0000 0.0000 24538.9589 -36892.2084 311.8443 -61431.1673 -36709.6873 312.0137 118.4639 128.1703 349098.5831 -2.2221 -2.3882 PRESSURE: 44306000 487.412 42.9003 0.0460681 42.9003 187.613 141.715 0.046068 141.715 892.966 GPRESSURE: 44306000 451.375 -104.554 26.595 -40.6565 223.022 123.9 -143.41 73.0704 985.105 PRESSAVG: 44306000 31.9663 25.4932 4.07432 25.4932 4.33229 18.9957 4.07432 18.9957 18.2589 GPRESSAVG: 44306000 31.4917 27.4358 6.15278 23.8189 3.3394 17.1726 0.941628 19.3846 17.0804 TIMING: 44306000 CPU: 52120.9, 0.00925881/step Wall: 52120.9, 0.00925881/step, 14.6443 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44306000 1895.4476 10310.0900 6924.5399 97.2061 -81968.3083 936.8153 0.0000 0.0000 24584.2835 -37219.9259 312.4203 -61804.2094 -37047.5027 310.1918 522.6638 553.1673 349394.8482 18.1858 17.3038 PRESSURE: 44306500 338.834 -24.3724 253.939 -24.3724 151.376 32.8642 253.939 32.8642 295.855 GPRESSURE: 44306500 267.537 -193.939 239.77 42.2466 282.813 -30.458 279.457 115.128 343.606 PRESSAVG: 44306500 -32.5875 -41.5789 58.7948 -41.5789 -11.8168 -36.7693 58.7948 -36.7693 -6.33248 GPRESSAVG: 44306500 -31.965 -43.7096 60.5908 -41.4783 -12.2532 -35.2371 59.4614 -35.8612 -5.17601 TIMING: 44306500 CPU: 52125.5, 0.00929581/step Wall: 52125.5, 0.00929581/step, 14.7016 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44306500 1898.3126 10255.6412 6940.8245 77.5041 -81500.7635 647.1885 0.0000 0.0000 24363.4959 -37317.7967 309.6145 -61681.2926 -37129.9955 309.6640 262.0215 297.9852 350684.5094 -16.9122 -16.4648 LDB: ============= START OF LOAD BALANCING ============== 52128 LDB: ============== END OF LOAD BALANCING =============== 52128 LDB: =============== DONE WITH MIGRATION ================ 52128 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52128.3 LDB: Largest compute 3083 load 0.041154 is 12.5% of average load 0.328543 LDB: Average compute 0.011201 is 3.4% of average load 0.328543 LDB: TIME 52128.4 LOAD: AVG 0.328543 MAX 0.358162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52128.4 LOAD: AVG 0.328543 MAX 0.358162 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52128.4 LOAD: AVG 0.328543 MAX 0.34615 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52128.4 LDB: =============== DONE WITH MIGRATION ================ 52128.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44307000 -370.251 52.3624 80.4448 52.3624 -57.7083 -313.634 80.4448 -313.634 -133.379 GPRESSURE: 44307000 -273.552 -102.336 27.5346 31.9125 -25.6046 -341.211 83.3354 -136.158 -150.173 PRESSAVG: 44307000 -9.64727 -49.0674 19.2842 -49.0674 4.5732 48.1482 19.2842 48.1482 12.9154 GPRESSAVG: 44307000 -9.83179 -47.542 18.8415 -49.3951 6.37385 48.4663 21.8986 48.5011 12.6741 TIMING: 44307000 CPU: 52130.1, 0.00923704/step Wall: 52130.1, 0.00923704/step, 14.6074 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44307000 1903.8772 10402.1485 6946.5637 95.5905 -81515.7682 645.7787 0.0000 0.0000 24480.2761 -37041.5335 311.0985 -61521.8095 -36859.7214 309.3754 -187.1130 -149.7766 349605.3899 2.6138 3.0720 PRESSURE: 44307500 445.81 -127.7 -341.24 -127.7 144.562 93.7265 -341.24 93.7265 -392.6 GPRESSURE: 44307500 403.493 -15.445 -389.929 -70.9522 225.437 165.642 -497.74 13.059 -364.823 PRESSAVG: 44307500 -24.7115 -26.6335 46.4632 -26.6335 52.9631 -0.457286 46.4632 -0.457286 -17.7888 GPRESSAVG: 44307500 -26.4628 -25.4158 43.7842 -24.9242 52.2849 0.545933 45.7974 -2.67761 -15.4095 TIMING: 44307500 CPU: 52134.8, 0.00929144/step Wall: 52134.8, 0.00929145/step, 14.6921 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44307500 1931.3680 10423.3867 6908.3426 92.6861 -81257.1037 583.5687 0.0000 0.0000 24274.9354 -37042.8163 308.4890 -61317.7517 -36865.1741 310.4321 65.9244 88.0358 351127.7418 3.4876 3.4709 PRESSURE: 44308000 803.928 -112.594 159.798 -112.594 684.146 -129.022 159.798 -129.022 318.439 GPRESSURE: 44308000 700.689 73.5458 250.981 -189.399 694.255 -109.585 -33.7384 -19.1584 500.216 PRESSAVG: 44308000 -12.9529 71.0374 1.82645 71.0374 -23.6118 27.2349 1.82645 27.2349 -21.7725 GPRESSAVG: 44308000 -11.2553 69.7125 0.294512 72.4787 -24.7064 27.579 -0.519541 28.1187 -22.9003 TIMING: 44308000 CPU: 52139.4, 0.00930055/step Wall: 52139.4, 0.00930055/step, 14.7052 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44308000 1855.0563 10412.7306 6852.6598 88.6240 -81774.0532 983.1538 0.0000 0.0000 24561.6981 -37020.1306 312.1333 -61581.8287 -36834.1811 310.8268 602.1710 631.7203 350680.3200 -19.4458 -19.6207 LDB: ============= START OF LOAD BALANCING ============== 52142.8 LDB: ============== END OF LOAD BALANCING =============== 52142.8 LDB: =============== DONE WITH MIGRATION ================ 52142.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52143.2 LDB: Largest compute 3083 load 0.044906 is 13.6% of average load 0.329034 LDB: Average compute 0.011232 is 3.4% of average load 0.329034 LDB: TIME 52143.2 LOAD: AVG 0.329034 MAX 0.357294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52143.2 LOAD: AVG 0.329034 MAX 0.357294 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52143.2 LOAD: AVG 0.329034 MAX 0.346794 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52143.2 LDB: =============== DONE WITH MIGRATION ================ 52143.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44308500 -66.123 -35.4121 -53.3198 -35.4121 -249.484 -247.855 -53.3198 -247.855 -322.622 GPRESSURE: 44308500 -46.4074 122.929 -116.446 -170.4 -217.936 -312.612 -70.1773 -334.515 -340.289 PRESSAVG: 44308500 0.793731 -7.05504 28.9282 -7.05504 -37.8349 27.7416 28.9282 27.7416 -17.4648 GPRESSAVG: 44308500 -0.399105 -7.57124 29.2456 -7.51604 -37.3342 26.1334 28.6241 27.2163 -18.3523 TIMING: 44308500 CPU: 52144.1, 0.00932938/step Wall: 52144.1, 0.00932938/step, 14.7495 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44308500 1858.9158 10407.7168 6891.8051 86.0597 -81259.7343 554.4471 0.0000 0.0000 24382.2576 -37078.5321 309.8529 -61460.7897 -36902.4595 310.3432 -212.7429 -201.5443 351220.4291 -18.1687 -18.6952 PRESSURE: 44309000 17.2406 -213.722 173.794 -213.722 -680.771 -291.697 173.794 -291.697 90.7015 GPRESSURE: 44309000 45.7758 -73.3291 64.2431 -11.8046 -595.318 -168.936 192.901 -431.757 -7.45941 PRESSAVG: 44309000 22.484 2.60374 22.0899 2.60374 -0.435408 54.3146 22.0899 54.3146 -22.8072 GPRESSAVG: 44309000 22.4576 5.46583 23.1928 3.43408 -0.185099 54.5562 22.1062 53.5267 -21.8899 TIMING: 44309000 CPU: 52148.7, 0.00929476/step Wall: 52148.7, 0.00929476/step, 14.6935 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44309000 1888.4330 10395.5798 6906.6842 101.7488 -81024.9033 406.7415 0.0000 0.0000 24504.7254 -36820.9905 311.4092 -61325.7160 -36636.6572 310.7513 -190.9431 -185.6673 350468.8247 -0.2529 0.1275 PRESSURE: 44309500 268.586 78.5715 148.46 78.5715 -69.3521 17.872 148.46 17.872 -315.873 GPRESSURE: 44309500 141.657 -16.3071 9.90524 112.531 175.505 59.1023 93.5292 -18.0625 -341.8 PRESSAVG: 44309500 -0.335135 -27.3857 -23.7388 -27.3857 12.822 79.5678 -23.7388 79.5678 34.0671 GPRESSAVG: 44309500 -1.66456 -27.5509 -24.4362 -29.1575 12.2293 77.8691 -24.8828 79.4119 34.0892 TIMING: 44309500 CPU: 52153.4, 0.00926439/step Wall: 52153.4, 0.00926439/step, 14.6442 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44309500 1909.9881 10280.0166 6955.1373 98.0019 -81437.9993 709.0500 0.0000 0.0000 24475.4776 -37010.3278 311.0376 -61485.8054 -36833.6832 310.4985 -38.8797 -8.2125 350911.2182 15.5180 14.8846 LDB: ============= START OF LOAD BALANCING ============== 52157.7 LDB: ============== END OF LOAD BALANCING =============== 52157.7 LDB: =============== DONE WITH MIGRATION ================ 52157.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52158.1 LDB: Largest compute 732 load 0.042289 is 12.9% of average load 0.327734 LDB: Average compute 0.011227 is 3.4% of average load 0.327734 LDB: TIME 52158.1 LOAD: AVG 0.327734 MAX 0.356309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52158.1 LOAD: AVG 0.327734 MAX 0.356309 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52158.1 LOAD: AVG 0.327734 MAX 0.345509 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52158.1 LDB: =============== DONE WITH MIGRATION ================ 52158.1 Info: useSync: 1 useProxySync: 0 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 59.5581 199.248 133.485 199.248 -153.498 -317.445 133.485 -317.445 -247.878 GPRESSURE: 44310000 -87.6036 102.337 186.058 264.696 80.8542 -358.293 75.9021 -183.099 -289.829 PRESSAVG: 44310000 8.69765 -13.4737 46.4833 -13.4737 0.508953 25.3564 46.4833 25.3564 -10.117 GPRESSAVG: 44310000 9.34599 -15.5425 46.7569 -12.6288 0.867882 25.5096 47.5647 25.1331 -10.8687 TIMING: 44310000 CPU: 52158, 0.00932154/step Wall: 52158, 0.00932154/step, 14.7332 hours remaining, 3913.921875 MB of memory 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 1933.5798 10385.3041 6910.7840 83.6374 -81581.7342 643.0731 0.0000 0.0000 24459.4183 -37165.9375 310.8335 -61625.3558 -36992.4504 310.0292 -113.9392 -98.8594 349843.3020 -0.3035 -0.2183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44310000 PRESSURE: 44310500 -8.25186 232.581 86.3134 232.581 258.045 55.4958 86.3134 55.4958 -174.387 GPRESSURE: 44310500 -76.4966 129.856 63.2735 258.824 308.74 67.9208 -54.2784 68.0929 -103.887 PRESSAVG: 44310500 22.8063 -21.3209 31.4707 -21.3209 -2.69379 4.12679 31.4707 4.12679 37.3887 GPRESSAVG: 44310500 22.2316 -21.6414 32.0101 -20.8587 -1.60756 4.60973 30.7697 3.29863 38.4096 TIMING: 44310500 CPU: 52162.7, 0.00934172/step Wall: 52162.7, 0.00934172/step, 14.7638 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44310500 1911.8677 10461.4434 6917.7195 82.4128 -81351.7467 573.1621 0.0000 0.0000 24262.1416 -37142.9997 308.3265 -61405.1413 -36966.6832 309.9603 25.1356 42.7854 349920.5322 19.1671 19.6779 PRESSURE: 44311000 -348.277 206.062 -416.802 206.062 19.9703 302.63 -416.802 302.63 -214.775 GPRESSURE: 44311000 -244.552 230.087 -339.09 -17.7119 107.599 324.233 -338.004 318.599 -295.075 PRESSAVG: 44311000 -12.261 -30.4185 8.63636 -30.4185 24.0512 19.5415 8.63636 19.5415 -2.59204 GPRESSAVG: 44311000 -10.9416 -30.04 9.13684 -31.5886 22.581 19.2431 8.67974 19.0983 -2.46323 TIMING: 44311000 CPU: 52167.3, 0.00923645/step Wall: 52167.3, 0.00923645/step, 14.5962 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44311000 1892.3691 10545.2069 6897.3569 84.9903 -81505.8752 540.2623 0.0000 0.0000 24512.5040 -37033.1856 311.5081 -61545.6896 -36852.5922 310.6443 -181.0271 -144.0091 349520.5207 3.0661 3.0587 LDB: ============= START OF LOAD BALANCING ============== 52172.6 LDB: ============== END OF LOAD BALANCING =============== 52172.6 LDB: =============== DONE WITH MIGRATION ================ 52172.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52172.9 LDB: Largest compute 732 load 0.042156 is 12.7% of average load 0.331214 LDB: Average compute 0.011271 is 3.4% of average load 0.331214 LDB: TIME 52172.9 LOAD: AVG 0.331214 MAX 0.357987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52172.9 LOAD: AVG 0.331214 MAX 0.357987 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52172.9 LOAD: AVG 0.331214 MAX 0.348182 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52172.9 LDB: =============== DONE WITH MIGRATION ================ 52172.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44311500 709.72 59.8295 -220.418 59.8295 -153.932 -56.4646 -220.418 -56.4646 134.344 GPRESSURE: 44311500 598.27 -58.7827 -263.518 96.9162 -34.8062 105.593 -89.5605 39.0195 141.092 PRESSAVG: 44311500 3.05061 -30.6124 -12.5596 -30.6124 -10.2631 -6.8688 -12.5596 -6.8688 -3.65608 GPRESSAVG: 44311500 5.06339 -33.1426 -13.4752 -30.4771 -9.74608 -6.32881 -10.9141 -6.87442 -2.99698 TIMING: 44311500 CPU: 52172, 0.00926965/step Wall: 52172, 0.00926965/step, 14.6473 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44311500 1889.7137 10412.8831 6909.5886 94.2160 -81446.7464 680.7957 0.0000 0.0000 24170.4471 -37289.1021 307.1612 -61459.5493 -37118.4984 309.9538 230.0439 234.8519 349246.3472 -3.6228 -2.5599 PRESSURE: 44312000 160.481 -43.6637 165.065 -43.6637 66.197 -358.06 165.065 -358.06 -59.302 GPRESSURE: 44312000 273.948 -116.96 293.671 -55.1118 22.5071 -447.711 163.598 -9.17161 -79.4831 PRESSAVG: 44312000 -16.9213 -27.917 -16.8806 -27.917 -6.71742 31.742 -16.8806 31.742 16.2695 GPRESSAVG: 44312000 -17.0426 -27.9379 -16.8028 -27.9253 -7.13753 30.9233 -16.0959 31.2452 18.0778 TIMING: 44312000 CPU: 52176.6, 0.00929813/step Wall: 52176.6, 0.00929813/step, 14.691 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44312000 1841.7623 10570.0038 6931.9378 93.8784 -81601.8608 703.6537 0.0000 0.0000 24338.0340 -37122.5908 309.2909 -61460.6248 -36942.7934 309.9155 55.7920 72.3240 349620.9353 -2.4564 -2.0341 PRESSURE: 44312500 92.3724 75.6177 61.4984 75.6177 106.835 97.7661 61.4984 97.7661 -243.567 GPRESSURE: 44312500 118.519 143.273 -20.7811 53.8629 23.6077 176.769 91.0213 234.8 -102.336 PRESSAVG: 44312500 -88.3837 -68.8065 72.7102 -68.8065 8.57468 48.0174 72.7102 48.0174 -14.6857 GPRESSAVG: 44312500 -88.9771 -68.6094 73.9528 -68.6573 7.81302 49.9758 72.0933 48.2916 -14.8509 TIMING: 44312500 CPU: 52181.3, 0.00932054/step Wall: 52181.3, 0.00932053/step, 14.7251 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44312500 1889.0779 10408.7034 6856.8609 84.6597 -81484.4825 630.8354 0.0000 0.0000 24450.5617 -37163.7835 310.7209 -61614.3452 -36992.6407 309.9068 -14.7866 13.2635 349607.7407 -31.4983 -32.0050 LDB: ============= START OF LOAD BALANCING ============== 52187.5 LDB: ============== END OF LOAD BALANCING =============== 52187.5 LDB: =============== DONE WITH MIGRATION ================ 52187.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52187.8 LDB: Largest compute 1184 load 0.041340 is 12.6% of average load 0.328257 LDB: Average compute 0.011255 is 3.4% of average load 0.328257 LDB: TIME 52187.8 LOAD: AVG 0.328257 MAX 0.366657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52187.8 LOAD: AVG 0.328257 MAX 0.366657 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52187.8 LOAD: AVG 0.328257 MAX 0.345829 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52187.8 LDB: =============== DONE WITH MIGRATION ================ 52187.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44313000 3.16659 -214.463 -37.8525 -214.463 -282.15 310.938 -37.8525 310.938 197.738 GPRESSURE: 44313000 -122.228 -49.9765 -95.8449 -246.986 -258.311 342.301 17.631 171.085 326.008 PRESSAVG: 44313000 11.0159 -29.8661 23.1433 -29.8661 -29.8143 -31.7432 23.1433 -31.7432 31.9206 GPRESSAVG: 44313000 10.2275 -29.2273 22.5095 -30.0619 -29.5124 -31.2253 24.4721 -32.1398 31.0769 TIMING: 44313000 CPU: 52185.9, 0.00933316/step Wall: 52185.9, 0.00933316/step, 14.7438 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44313000 1971.0059 10364.3848 6876.5496 86.8593 -81497.3977 566.1605 0.0000 0.0000 24406.8131 -37225.6244 310.1650 -61632.4375 -37044.6554 310.9116 -27.0816 -18.1767 350464.5814 4.3741 3.9307 PRESSURE: 44313500 61.0012 -179.707 76.9705 -179.707 -360.671 -30.8681 76.9705 -30.8681 -6.01388 GPRESSURE: 44313500 147.306 -254.768 45.6191 7.24955 -464.319 21.1408 182.024 -6.09045 104.529 PRESSAVG: 44313500 21.012 -17.8146 38.3472 -17.8146 -16.4081 -45.8105 38.3472 -45.8105 -2.29118 GPRESSAVG: 44313500 22.2511 -16.5426 37.6674 -19.5304 -18.8607 -43.5938 37.6952 -48.0699 -4.60865 TIMING: 44313500 CPU: 52190.6, 0.00930809/step Wall: 52190.6, 0.00930809/step, 14.7029 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44313500 1940.8328 10537.1754 6903.1343 82.8856 -81213.3796 606.7121 0.0000 0.0000 24398.0564 -36744.5830 310.0537 -61142.6393 -36573.6801 310.6443 -101.8944 -70.8282 350183.1007 0.7709 -0.4061 PRESSURE: 44314000 110.257 123.974 -218.394 123.974 131.689 -72.9927 -218.394 -72.9927 -341.781 GPRESSURE: 44314000 168.991 112.087 -356.533 -214.261 123.576 -148.522 -242.698 -63.7611 -324.537 PRESSAVG: 44314000 13.9929 27.4424 39.0039 27.4424 -82.4311 -81.9063 39.0039 -81.9063 -22.8295 GPRESSAVG: 44314000 13.8291 26.2112 39.5657 28.6838 -81.7557 -82.6907 39.6466 -83.6253 -24.1043 TIMING: 44314000 CPU: 52195.3, 0.00935781/step Wall: 52195.3, 0.00935781/step, 14.7801 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44314000 1892.3780 10287.8319 6935.2569 96.6766 -81134.4644 483.0942 0.0000 0.0000 24576.8899 -36862.3368 312.3263 -61439.2267 -36678.8990 311.1823 -33.2784 -10.6569 350530.7876 -30.4226 -30.6770 PRESSURE: 44314500 -325.67 -337.009 -33.1592 -337.009 -537.765 193.025 -33.1592 193.025 255.66 GPRESSURE: 44314500 -331.213 -288.329 43.0272 -338.42 -270.532 240.693 -43.3271 306.562 72.7771 PRESSAVG: 44314500 56.6976 -27.7052 -10.4237 -27.7052 -18.6984 -4.93047 -10.4237 -4.93047 17.9308 GPRESSAVG: 44314500 55.2755 -29.5597 -10.6199 -25.3117 -17.6912 -5.56692 -8.92588 -6.23845 18.2043 TIMING: 44314500 CPU: 52199.9, 0.00926356/step Wall: 52199.9, 0.00926356/step, 14.63 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44314500 1968.8629 10355.9156 6887.3552 86.8493 -81370.6054 571.9658 0.0000 0.0000 24285.9745 -37213.6821 308.6293 -61499.6566 -37037.6083 310.7155 -202.5920 -176.3228 350147.4337 18.6433 18.5962 LDB: ============= START OF LOAD BALANCING ============== 52202.4 LDB: ============== END OF LOAD BALANCING =============== 52202.4 LDB: =============== DONE WITH MIGRATION ================ 52202.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52202.7 LDB: Largest compute 1338 load 0.041288 is 12.6% of average load 0.328654 LDB: Average compute 0.011228 is 3.4% of average load 0.328654 LDB: TIME 52202.7 LOAD: AVG 0.328654 MAX 0.359038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52202.7 LOAD: AVG 0.328654 MAX 0.359038 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52202.7 LOAD: AVG 0.328654 MAX 0.346488 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52202.8 LDB: =============== DONE WITH MIGRATION ================ 52202.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44315000 93.9181 67.8077 -272.055 67.8077 491.413 -194.447 -272.055 -194.447 487.028 GPRESSURE: 44315000 418.796 143.638 -228.684 97.8178 369.595 -351.334 -282.826 -286.057 382.741 PRESSAVG: 44315000 26.559 -13.511 25.5009 -13.511 -23.0322 -2.27026 25.5009 -2.27026 1.67563 GPRESSAVG: 44315000 26.5461 -12.4865 24.8897 -13.3485 -22.714 -1.87127 25.1466 -2.15614 2.36576 TIMING: 44315000 CPU: 52204.5, 0.00927999/step Wall: 52204.5, 0.00927999/step, 14.6547 hours remaining, 3913.921875 MB of memory 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 1883.1482 10485.7431 6902.3666 77.2995 -81823.7547 937.7953 0.0000 0.0000 24008.6337 -37528.7684 305.1048 -61537.4021 -37357.0321 309.5305 357.4530 390.3773 349571.1012 1.7341 2.0660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44315000 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: 44315500 132.02 -62.2028 -247.565 -62.2028 -180.279 189.998 -247.565 189.998 747.564 GPRESSURE: 44315500 285.358 -19.0833 -270.331 -209.098 -131.658 252.662 -299.305 190.342 581.785 PRESSAVG: 44315500 53.9957 -29.0375 -13.7794 -29.0375 -29.3661 17.6317 -13.7794 17.6317 -0.0992181 GPRESSAVG: 44315500 53.7634 -29.3873 -13.7186 -29.2636 -30.0458 18.1984 -12.9003 17.3099 -0.902427 TIMING: 44315500 CPU: 52209.3, 0.00943829/step Wall: 52209.3, 0.00943829/step, 14.9033 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44315500 1830.1409 10317.9644 6860.7065 95.3722 -81649.5644 640.0007 0.0000 0.0000 24447.8623 -37457.5173 310.6866 -61905.3796 -37278.1387 308.7549 233.1016 245.1619 351036.6178 8.1768 7.6050 PRESSURE: 44316000 -394.694 136.941 -196.854 136.941 -614.339 276.252 -196.854 276.252 -74.696 GPRESSURE: 44316000 -374.541 250.347 -142.855 226.907 -464.552 233.966 -311.447 305.378 -170.509 PRESSAVG: 44316000 -36.5397 -2.54464 -32.7057 -2.54464 11.7727 -11.2018 -32.7057 -11.2018 20.7537 GPRESSAVG: 44316000 -36.0568 -1.76678 -30.9063 -5.18369 9.71296 -12.8468 -32.3611 -8.2841 21.1555 TIMING: 44316000 CPU: 52213.9, 0.00926645/step Wall: 52213.9, 0.00926645/step, 14.6307 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44316000 1905.7275 10436.4713 6848.4363 82.7809 -81436.2030 546.2405 0.0000 0.0000 24336.3546 -37280.1919 309.2696 -61616.5465 -37106.6617 309.3871 -361.2431 -336.5341 350509.4927 -1.3378 -1.7295 LDB: ============= START OF LOAD BALANCING ============== 52217.3 LDB: ============== END OF LOAD BALANCING =============== 52217.3 LDB: =============== DONE WITH MIGRATION ================ 52217.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52217.7 LDB: Largest compute 732 load 0.043074 is 13.1% of average load 0.329763 LDB: Average compute 0.011245 is 3.4% of average load 0.329763 LDB: TIME 52217.7 LOAD: AVG 0.329763 MAX 0.362135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52217.7 LOAD: AVG 0.329763 MAX 0.362135 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52217.7 LOAD: AVG 0.329763 MAX 0.347587 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52217.7 LDB: =============== DONE WITH MIGRATION ================ 52217.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44316500 -170.614 271.32 -236.634 271.32 -74.476 110.261 -236.634 110.261 514.507 GPRESSURE: 44316500 -172.668 296.731 -119.305 134.113 -22.7061 93.1128 -49.943 83.2401 475.401 PRESSAVG: 44316500 -14.9062 36.3051 -10.054 36.3051 -38.3523 76.4509 -10.054 76.4509 9.86267 GPRESSAVG: 44316500 -12.9934 34.5842 -12.5337 37.2468 -38.4735 80.3988 -9.5928 74.0583 8.87766 TIMING: 44316500 CPU: 52218.6, 0.00931761/step Wall: 52218.6, 0.00931761/step, 14.7102 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44316500 1959.1960 10555.5169 6850.9086 91.2775 -81389.5790 497.6207 0.0000 0.0000 24410.7550 -37024.3043 310.2151 -61435.0593 -36841.5021 310.3749 89.8056 93.3421 349176.8912 -14.4653 -14.1964 PRESSURE: 44317000 -619.4 106.046 -133.64 106.046 -371.983 520.049 -133.64 520.049 -158.491 GPRESSURE: 44317000 -612.886 -12.4163 -228.009 127.27 -330.187 496.798 -133.615 454.84 -186.888 PRESSAVG: 44317000 32.9776 26.5252 41.5917 26.5252 -49.8371 -25.3995 41.5917 -25.3995 -3.52177 GPRESSAVG: 44317000 33.5955 28.496 40.7131 23.8219 -49.8883 -24.3347 41.684 -25.6064 -3.24628 TIMING: 44317000 CPU: 52223.2, 0.00924487/step Wall: 52223.2, 0.00924487/step, 14.5941 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44317000 1912.8518 10504.0869 6879.9113 101.9325 -81750.7108 695.5234 0.0000 0.0000 24437.6745 -37218.7304 310.5571 -61656.4049 -37049.2064 310.4932 -383.2911 -376.6538 350006.7348 -6.7938 -6.5130 PRESSURE: 44317500 -598.996 -312.806 81.4943 -312.806 -224.951 55.5528 81.4943 55.5528 -56.4149 GPRESSURE: 44317500 -558.416 -335.03 43.6247 -391.588 -154.496 97.2155 123.872 -114.77 -100.933 PRESSAVG: 44317500 29.8245 22.3952 -63.8479 22.3952 -57.2691 9.97948 -63.8479 9.97948 -15.7069 GPRESSAVG: 44317500 28.3362 21.0342 -64.7023 22.1369 -54.4383 9.02857 -66.4707 11.522 -16.2767 TIMING: 44317500 CPU: 52227.8, 0.00921279/step Wall: 52227.8, 0.00921279/step, 14.5421 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44317500 1917.8219 10335.0884 6873.8142 83.3940 -81608.2458 655.9679 0.0000 0.0000 24374.5447 -37367.6147 309.7549 -61742.1594 -37192.6471 310.4916 -293.4541 -271.2817 349839.4617 -14.3839 -14.1263 LDB: ============= START OF LOAD BALANCING ============== 52232.1 LDB: ============== END OF LOAD BALANCING =============== 52232.1 LDB: =============== DONE WITH MIGRATION ================ 52232.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52232.5 LDB: Largest compute 732 load 0.041102 is 12.5% of average load 0.328812 LDB: Average compute 0.011214 is 3.4% of average load 0.328812 LDB: TIME 52232.5 LOAD: AVG 0.328812 MAX 0.357218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52232.5 LOAD: AVG 0.328812 MAX 0.357218 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52232.5 LOAD: AVG 0.328812 MAX 0.346639 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52232.5 LDB: =============== DONE WITH MIGRATION ================ 52232.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44318000 111.535 48.9371 -96.1522 48.9371 130.126 240.819 -96.1522 240.819 -10.0639 GPRESSURE: 44318000 170.824 -13.9369 -144.665 250.307 98.5947 -6.77421 61.3853 439.172 32.4253 PRESSAVG: 44318000 15.4007 28.6786 4.53199 28.6786 -32.0592 -27.1996 4.53199 -27.1996 22.546 GPRESSAVG: 44318000 14.9682 29.319 5.82789 28.471 -32.8389 -26.8586 3.69807 -29.2122 22.4992 TIMING: 44318000 CPU: 52232.4, 0.00928869/step Wall: 52232.4, 0.00928869/step, 14.6606 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44318000 1911.6714 10433.3551 6868.8024 96.7589 -81478.9052 713.4068 0.0000 0.0000 24227.6644 -37227.2462 307.8883 -61454.9106 -37056.3945 308.5894 77.1990 100.6147 350390.6203 1.9625 1.5428 PRESSURE: 44318500 43.8506 -129.009 27.1431 -129.009 353.526 11.0738 27.1431 11.0738 352.478 GPRESSURE: 44318500 138.056 -46.4481 66.4288 30.3875 229.222 146.436 -56.4671 235.785 413.752 PRESSAVG: 44318500 45.9604 30.5696 -68.0331 30.5696 10.6425 -4.05672 -68.0331 -4.05672 -13.9944 GPRESSAVG: 44318500 44.4981 31.5861 -69.0411 31.0586 11.3733 -4.48662 -67.6325 -4.52463 -13.7543 TIMING: 44318500 CPU: 52237.1, 0.00926079/step Wall: 52237.1, 0.00926079/step, 14.6153 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44318500 1857.0452 10387.9215 6825.5743 81.2095 -81498.5113 647.3674 0.0000 0.0000 24367.0745 -37332.3190 309.6600 -61699.3935 -37152.1886 308.9216 249.9514 260.3433 350556.5444 14.2028 14.0390 PRESSURE: 44319000 346.781 -200.796 331.444 -200.796 273.246 135.309 331.444 135.309 -100.9 GPRESSURE: 44319000 506.69 -133.632 329.768 -354.056 227.293 80.1901 390.976 134.871 -124.51 PRESSAVG: 44319000 -16.262 23.8709 -25.1827 23.8709 36.4418 44.2359 -25.1827 44.2359 3.77921 GPRESSAVG: 44319000 -14.4384 21.8038 -25.8904 23.7093 34.0502 43.7597 -24.0187 43.9041 3.51577 TIMING: 44319000 CPU: 52241.7, 0.00924762/step Wall: 52241.7, 0.00924761/step, 14.5932 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44319000 1874.5391 10464.4113 6883.2636 90.6403 -81448.7377 583.6134 0.0000 0.0000 24500.2325 -37052.0374 311.3521 -61552.2699 -36868.7774 309.8948 173.0421 203.1576 350323.6321 7.9864 7.7092 LDB: ============= START OF LOAD BALANCING ============== 52246.9 LDB: ============== END OF LOAD BALANCING =============== 52246.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52246.9 LDB: ============= START OF LOAD BALANCING ============== 52247.3 LDB: Largest compute 3083 load 0.046530 is 14.2% of average load 0.328576 LDB: Average compute 0.011208 is 3.4% of average load 0.328576 LDB: TIME 52247.3 LOAD: AVG 0.328576 MAX 0.360463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52247.3 LOAD: AVG 0.328576 MAX 0.360463 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52247.3 LOAD: AVG 0.328576 MAX 0.3462 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52247.3 LDB: =============== DONE WITH MIGRATION ================ 52247.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44319500 446.06 -97.1772 -526.656 -97.1772 -184.978 -191.29 -526.656 -191.29 1034.36 GPRESSURE: 44319500 514.038 29.032 -450.277 39.6761 -30.6562 -255.51 -451.6 -80.1204 878.911 PRESSAVG: 44319500 0.991159 -5.51172 -1.70894 -5.51172 -57.3785 37.4787 -1.70894 37.4787 3.20133 GPRESSAVG: 44319500 0.577645 -7.05484 0.407388 -5.66107 -58.7996 37.0042 -5.30937 37.8445 1.60842 TIMING: 44319500 CPU: 52246.3, 0.00926359/step Wall: 52246.3, 0.00926359/step, 14.6172 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44319500 1903.2285 10501.3953 6906.1527 101.1055 -81682.1452 910.4715 0.0000 0.0000 24226.3080 -37133.4837 307.8711 -61359.7918 -36954.6490 310.5151 431.8148 454.0975 350181.9260 -17.7287 -18.8712 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 72.4267 -72.5769 250.517 -72.5769 55.2102 -195.594 250.517 -195.594 -443.017 GPRESSURE: 44320000 46.9165 -124.501 324.832 45.9404 91.129 -262.469 183.228 -132.706 -309.479 PRESSAVG: 44320000 13.6909 -29.5443 -19.7105 -29.5443 -57.6081 4.125 -19.7105 4.125 -38.8666 GPRESSAVG: 44320000 13.4255 -29.4936 -21.0141 -29.5151 -56.4937 3.59125 -17.8803 5.42873 -38.5986 TIMING: 44320000 CPU: 52251, 0.00930578/step Wall: 52251, 0.00930578/step, 14.6825 hours remaining, 3913.921875 MB of memory 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 1917.5702 10348.8023 6889.4498 91.2349 -81310.2366 503.2086 0.0000 0.0000 24453.2576 -37106.7133 310.7552 -61559.9708 -36926.3349 310.4739 -105.1268 -57.1446 350024.6019 -27.5946 -27.2223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44320000 PRESSURE: 44320500 -225.557 -12.8758 9.37076 -12.8758 -297.247 -24.8267 9.37076 -24.8267 -364.365 GPRESSURE: 44320500 -210.343 -86.9432 22.8154 -80.613 -321.383 120.309 -45.9747 -314.041 -339.143 PRESSAVG: 44320500 -11.4565 10.9905 42.7719 10.9905 1.97018 16.3625 42.7719 16.3625 -20.5376 GPRESSAVG: 44320500 -11.2668 10.8605 41.8116 10.4342 1.49796 14.7118 42.0417 14.2798 -20.2018 TIMING: 44320500 CPU: 52255.6, 0.00929237/step Wall: 52255.6, 0.00929237/step, 14.66 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44320500 1917.4373 10494.2714 6931.4267 86.1267 -81340.0979 479.8335 0.0000 0.0000 24245.0361 -37185.9663 308.1091 -61431.0024 -37012.2170 310.6361 -295.7227 -290.2895 350282.6758 -10.0080 -9.9902 LDB: ============= START OF LOAD BALANCING ============== 52261.8 LDB: ============== END OF LOAD BALANCING =============== 52261.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52261.8 LDB: ============= START OF LOAD BALANCING ============== 52262.2 LDB: Largest compute 732 load 0.045279 is 13.8% of average load 0.329080 LDB: Average compute 0.011194 is 3.4% of average load 0.329080 LDB: TIME 52262.2 LOAD: AVG 0.32908 MAX 0.353904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52262.2 LOAD: AVG 0.32908 MAX 0.353904 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52262.2 LOAD: AVG 0.32908 MAX 0.346969 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52262.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52262.2 PRESSURE: 44321000 14.2758 -74.7634 321.812 -74.7634 34.5926 -73.7535 321.812 -73.7535 108.205 GPRESSURE: 44321000 -11.374 7.69871 382.689 -162.952 83.119 -69.9613 169.093 -174.585 90.8743 PRESSAVG: 44321000 15.9881 35.0764 37.3755 35.0764 65.8964 -73.4479 37.3755 -73.4479 -0.833608 GPRESSAVG: 44321000 16.1988 32.779 38.0858 34.8785 67.653 -74.4071 36.3703 -72.6537 -0.631885 TIMING: 44321000 CPU: 52260.3, 0.00929597/step Wall: 52260.3, 0.00929597/step, 14.6644 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44321000 1939.9271 10394.2032 6925.8399 88.1930 -81706.4614 831.5018 0.0000 0.0000 24598.0821 -36928.7143 312.5956 -61526.7964 -36753.7687 310.9009 52.3579 54.2065 350901.5360 27.0170 27.7400 PRESSURE: 44321500 -42.5253 -97.3273 187.426 -97.3273 133.978 -171.775 187.426 -171.775 -113.428 GPRESSURE: 44321500 -41.9926 -59.3346 166.193 -13.2 308.494 -249.348 185.051 -94.6235 -182.211 PRESSAVG: 44321500 38.2882 41.2209 -33.7798 41.2209 -92.7693 30.4612 -33.7798 30.4612 15.6331 GPRESSAVG: 44321500 40.3137 41.9104 -33.7964 40.4883 -92.244 30.096 -32.9732 29.8172 15.4917 TIMING: 44321500 CPU: 52264.9, 0.00924245/step Wall: 52264.9, 0.00924245/step, 14.5787 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44321500 1940.1244 10307.4511 6849.3925 83.1249 -81397.0573 644.3497 0.0000 0.0000 24541.5431 -37031.0716 311.8771 -61572.6147 -36839.6110 311.0698 -7.3252 28.0968 349039.4611 -12.9493 -12.1462 PRESSURE: 44322000 70.4175 55.3011 96.684 55.3011 -478.212 -94.8987 96.684 -94.8987 -43.0221 GPRESSURE: 44322000 164.047 -72.7126 79.6379 32.4968 -493.837 -190.171 -166.981 -241.238 -54.949 PRESSAVG: 44322000 80.3781 26.4518 -4.48994 26.4518 -6.85032 -68.1371 -4.48994 -68.1371 1.68021 GPRESSAVG: 44322000 79.3836 25.1496 -4.21472 25.428 -6.57383 -66.2915 -5.22284 -68.2933 2.28297 TIMING: 44322000 CPU: 52269.5, 0.00929453/step Wall: 52269.5, 0.00929453/step, 14.6595 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44322000 1914.8961 10409.0068 6905.5388 89.4565 -81149.1631 562.7709 0.0000 0.0000 24274.2613 -36993.2328 308.4805 -61267.4941 -36819.6335 310.6635 -150.2723 -128.2464 350020.5245 25.0693 25.0309 PRESSURE: 44322500 121.978 -211.55 409 -211.55 -326.097 367.377 409 367.377 -252.211 GPRESSURE: 44322500 59.7009 -90.7346 507.662 -109.193 -353.165 390.87 134.494 422.122 -142.17 PRESSAVG: 44322500 38.5448 56.2887 -24.2966 56.2887 -35.727 -24.2051 -24.2966 -24.2051 31.4046 GPRESSAVG: 44322500 38.7376 55.6987 -24.369 57.0199 -36.2346 -25.802 -23.4985 -23.3023 29.9727 TIMING: 44322500 CPU: 52274.2, 0.00930179/step Wall: 52274.2, 0.00930179/step, 14.6697 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44322500 1867.1390 10328.8939 6878.3211 81.3543 -81048.8023 434.7451 0.0000 0.0000 24354.0005 -37104.3485 309.4938 -61458.3490 -36915.3119 310.6079 -152.1099 -145.2114 350630.9247 11.4074 10.8252 LDB: ============= START OF LOAD BALANCING ============== 52276.6 LDB: ============== END OF LOAD BALANCING =============== 52276.6 LDB: =============== DONE WITH MIGRATION ================ 52276.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52277 LDB: Largest compute 732 load 0.043829 is 13.3% of average load 0.329062 LDB: Average compute 0.011208 is 3.4% of average load 0.329062 LDB: TIME 52277 LOAD: AVG 0.329062 MAX 0.359205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52277 LOAD: AVG 0.329062 MAX 0.359205 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52277 LOAD: AVG 0.329062 MAX 0.346533 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52277 LDB: =============== DONE WITH MIGRATION ================ 52277 Info: useSync: 1 useProxySync: 0 PRESSURE: 44323000 -70.8396 -326.492 216.801 -326.492 513.138 -32.0361 216.801 -32.0361 397.199 GPRESSURE: 44323000 73.4516 -156.292 220.333 -308.274 398.437 76.6157 292.373 -127.596 481.195 PRESSAVG: 44323000 -4.36833 21.4529 -2.63644 21.4529 7.02936 44.9033 -2.63644 44.9033 -3.51782 GPRESSAVG: 44323000 -3.17649 20.335 -2.6227 22.8964 7.00076 44.3671 -1.72798 42.2232 -1.90749 TIMING: 44323000 CPU: 52278.8, 0.0093072/step Wall: 52278.8, 0.0093072/step, 14.6769 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44323000 1865.5207 10388.1644 6872.2642 82.7438 -81581.7938 714.1009 0.0000 0.0000 24433.0679 -37225.9319 310.4986 -61658.9998 -37046.7072 310.0655 279.8325 317.6946 350237.9625 -0.2856 0.6389 PRESSURE: 44323500 117.25 220.688 192.164 220.688 247.621 -40.7981 192.164 -40.7981 -181.77 GPRESSURE: 44323500 241.237 270.178 62.7186 29.0041 138.405 44.2458 207.364 -101.874 -188.137 PRESSAVG: 44323500 -57.3167 -5.6558 43.5208 -5.6558 69.671 -19.5518 43.5208 -19.5518 -15.0489 GPRESSAVG: 44323500 -56.359 -4.38205 44.6063 -6.34723 70.7973 -17.6817 43.9466 -19.443 -14.6203 TIMING: 44323500 CPU: 52283.5, 0.00925583/step Wall: 52283.5, 0.00925583/step, 14.5946 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44323500 1904.6200 10403.2411 6847.2583 84.4820 -81682.5764 707.5911 0.0000 0.0000 24435.6786 -37299.7053 310.5318 -61735.3839 -37118.5577 310.0139 61.0337 63.8349 349703.2208 -0.8982 -0.0607 PRESSURE: 44324000 234.011 135.066 -182.617 135.066 -204.2 52.1979 -182.617 52.1979 -113.47 GPRESSURE: 44324000 282.696 -41.8771 -219.264 88.4385 -161.638 44.5564 -35.1976 -47.6224 -154.432 PRESSAVG: 44324000 54.7032 6.09148 59.9112 6.09148 -72.3013 -49.6012 59.9112 -49.6012 -6.15025 GPRESSAVG: 44324000 54.014 6.07335 58.7529 8.22513 -71.6299 -51.0707 60.0001 -50.5438 -7.02767 TIMING: 44324000 CPU: 52288.1, 0.00925569/step Wall: 52288.1, 0.00925569/step, 14.5931 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44324000 1917.8561 10552.8335 6858.8523 98.3863 -81625.3082 686.4031 0.0000 0.0000 24399.4134 -37111.5636 310.0709 -61510.9769 -36935.7305 310.9832 -27.8864 -11.1245 350547.3532 -7.9161 -8.2145 LDB: ============= START OF LOAD BALANCING ============== 52291.5 LDB: ============== END OF LOAD BALANCING =============== 52291.5 LDB: =============== DONE WITH MIGRATION ================ 52291.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52291.8 LDB: Largest compute 3083 load 0.044016 is 13.4% of average load 0.329050 LDB: Average compute 0.011232 is 3.4% of average load 0.329050 LDB: TIME 52291.8 LOAD: AVG 0.32905 MAX 0.354285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52291.9 LOAD: AVG 0.32905 MAX 0.354285 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52291.9 LOAD: AVG 0.32905 MAX 0.346915 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52291.9 LDB: =============== DONE WITH MIGRATION ================ 52291.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44324500 -69.4343 81.9805 165.209 81.9805 -107.171 -83.4893 165.209 -83.4893 -11.6291 GPRESSURE: 44324500 34.4592 281.897 169.323 158.618 -147.416 -72.7858 143.619 -295.457 21.8761 PRESSAVG: 44324500 -0.671606 49.6026 -6.03912 49.6026 -20.7691 -2.17818 -6.03912 -2.17818 -27.8072 GPRESSAVG: 44324500 -0.968957 48.4682 -5.91079 48.1763 -20.2457 -2.45875 -5.49449 -0.624189 -25.9666 TIMING: 44324500 CPU: 52292.8, 0.00932613/step Wall: 52292.8, 0.00932613/step, 14.7029 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44324500 1921.0226 10413.0260 6895.1348 81.0130 -81389.8079 561.2350 0.0000 0.0000 24320.4676 -37197.9088 309.0677 -61518.3764 -37023.7157 310.1869 -62.7449 -30.3604 349862.5517 -16.4160 -15.7271 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 -332.71 348.924 333.27 348.924 -288.144 289.447 333.27 289.447 -312.76 GPRESSURE: 44325000 -137.365 328.713 368.095 75.181 -370.603 238.176 245.398 205.529 -472.417 PRESSAVG: 44325000 26.8166 17.7105 -62.8434 17.7105 -23.2746 -10.018 -62.8434 -10.018 4.2508 GPRESSAVG: 44325000 27.1607 20.0267 -62.772 17.673 -23.0788 -10.6463 -62.0082 -9.848 2.81218 TIMING: 44325000 CPU: 52297.4, 0.00938087/step Wall: 52297.4, 0.00938087/step, 14.7879 hours remaining, 3913.921875 MB of memory 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 1927.7459 10526.1428 6835.7390 76.7937 -81505.6888 583.2191 0.0000 0.0000 24388.9061 -37167.1423 309.9374 -61556.0484 -36992.9737 309.7655 -311.2047 -326.7949 349347.0458 2.5976 2.2980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44325000 PRESSURE: 44325500 -149.189 105.018 270.003 105.018 -78.9532 35.6343 270.003 35.6343 -174.888 GPRESSURE: 44325500 -113.325 205.373 196.179 201.618 -163.564 -141.791 106.764 -8.60116 -102.586 PRESSAVG: 44325500 68.3053 -11.4169 -20.592 -11.4169 7.04863 -28.2944 -20.592 -28.2944 15.3737 GPRESSAVG: 44325500 64.9246 -12.6578 -20.4399 -8.76143 7.99799 -29.6682 -21.1274 -25.543 15.0968 TIMING: 44325500 CPU: 52302.1, 0.00934082/step Wall: 52302.1, 0.00934082/step, 14.7235 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44325500 1897.1521 10462.4990 6880.5795 95.3486 -81249.9257 326.2817 0.0000 0.0000 24354.2879 -37233.7769 309.4975 -61588.0648 -37061.7964 310.3488 -134.3436 -126.4917 349188.7148 30.2425 29.3398 LDB: ============= START OF LOAD BALANCING ============== 52306.4 LDB: ============== END OF LOAD BALANCING =============== 52306.4 LDB: =============== DONE WITH MIGRATION ================ 52306.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52306.8 LDB: Largest compute 3319 load 0.040654 is 12.3% of average load 0.329275 LDB: Average compute 0.011257 is 3.4% of average load 0.329275 LDB: TIME 52306.8 LOAD: AVG 0.329275 MAX 0.353022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52306.8 LOAD: AVG 0.329275 MAX 0.353022 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52306.8 LOAD: AVG 0.329275 MAX 0.347028 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52306.8 LDB: =============== DONE WITH MIGRATION ================ 52306.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44326000 -64.8131 -146.552 -145.066 -146.552 394.096 -40.4642 -145.066 -40.4642 142.761 GPRESSURE: 44326000 -58.2411 -297.057 -72.6134 -166.338 428.135 51.8851 -25.9571 -74.9409 159.504 PRESSAVG: 44326000 -75.8343 -1.80291 11.4008 -1.80291 29.3464 -3.45225 11.4008 -3.45225 -12.3871 GPRESSAVG: 44326000 -74.871 -2.65657 11.0655 -0.562727 29.0568 -4.11831 13.3504 -2.50593 -12.1204 TIMING: 44326000 CPU: 52306.8, 0.00934467/step Wall: 52306.8, 0.00934467/step, 14.7282 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44326000 1888.6119 10352.6595 6835.7665 95.7163 -81643.4843 640.4150 0.0000 0.0000 24214.8416 -37615.4735 307.7254 -61830.3151 -37430.2018 309.3458 157.3477 176.4658 348777.8051 -19.6250 -19.3115 PRESSURE: 44326500 219.124 -84.6245 241.226 -84.6245 15.8911 7.87443 241.226 7.87443 483.688 GPRESSURE: 44326500 234.703 -52.616 248.049 -84.0765 97.3805 -72.9445 107.556 71.7364 441.682 PRESSAVG: 44326500 7.14511 -9.93972 45.8774 -9.93972 47.2056 -32.9299 45.8774 -32.9299 -8.13929 GPRESSAVG: 44326500 8.77835 -8.71001 46.7178 -9.91915 46.1397 -31.6463 44.5536 -32.1272 -9.14308 TIMING: 44326500 CPU: 52311.4, 0.00931222/step Wall: 52311.4, 0.00931222/step, 14.6758 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44326500 1908.4381 10430.6165 6852.4813 86.6184 -81651.9624 785.4601 0.0000 0.0000 24275.2305 -37313.1175 308.4928 -61588.3480 -37142.8611 309.4630 239.5679 257.9217 350078.3586 15.4038 15.2583 PRESSURE: 44327000 267.824 -106.073 19.1078 -106.073 -26.1021 -79.4337 19.1078 -79.4337 372.245 GPRESSURE: 44327000 111.815 -234.453 -16.1962 -137.824 72.0909 -174.597 10.5659 -52.7984 462.194 PRESSAVG: 44327000 -60.155 11.3581 76.2117 11.3581 15.0191 -61.9307 76.2117 -61.9307 22.5914 GPRESSAVG: 44327000 -60.5823 14.34 76.7592 10.8016 15.7832 -62.3527 76.4143 -62.1112 22.7877 TIMING: 44327000 CPU: 52316.1, 0.0093261/step Wall: 52316.1, 0.0093261/step, 14.6964 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44327000 1893.5776 10401.2009 6824.9177 84.8650 -81837.0451 689.0761 0.0000 0.0000 24645.9488 -37297.4590 313.2039 -61943.4078 -37115.6886 309.4848 204.6554 215.3667 349261.4787 -7.5148 -7.3371 LDB: ============= START OF LOAD BALANCING ============== 52321.4 LDB: ============== END OF LOAD BALANCING =============== 52321.4 LDB: =============== DONE WITH MIGRATION ================ 52321.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52321.7 LDB: Largest compute 454 load 0.044019 is 13.4% of average load 0.329002 LDB: Average compute 0.011243 is 3.4% of average load 0.329002 LDB: TIME 52321.7 LOAD: AVG 0.329002 MAX 0.353378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52321.7 LOAD: AVG 0.329002 MAX 0.353378 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52321.7 LOAD: AVG 0.329002 MAX 0.346734 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52321.7 LDB: =============== DONE WITH MIGRATION ================ 52321.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44327500 -346.635 -340.96 -137.452 -340.96 72.184 -178.464 -137.452 -178.464 -7.37014 GPRESSURE: 44327500 -189.284 -300.53 -158.665 -252.461 -164.897 -105.823 -202.316 -195.354 113.372 PRESSAVG: 44327500 15.9621 -46.8331 47.9405 -46.8331 36.8164 6.06665 47.9405 6.06665 8.88832 GPRESSAVG: 44327500 16.7873 -46.9424 47.4681 -46.3569 33.7559 6.81853 49.6528 6.82781 8.65079 TIMING: 44327500 CPU: 52320.8, 0.00933163/step Wall: 52320.8, 0.00933163/step, 14.7038 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44327500 1950.7439 10512.1815 6804.3379 77.8729 -81796.4949 672.4608 0.0000 0.0000 24371.5475 -37407.3504 309.7168 -61778.8979 -37231.0348 310.6441 -93.9405 -80.2695 348588.2319 20.5556 19.7313 PRESSURE: 44328000 24.2057 -147.603 -399.893 -147.603 -71.6195 -125.883 -399.893 -125.883 163.395 GPRESSURE: 44328000 183.096 -76.2602 -320.383 -108.611 -96.1295 -93.4606 -423.967 -219.228 130.648 PRESSAVG: 44328000 -50.5522 -58.7043 -2.53657 -58.7043 36.2634 23.0953 -2.53657 23.0953 35.0605 GPRESSAVG: 44328000 -51.1599 -58.7113 -3.8424 -55.8671 36.7372 23.0249 -0.946316 20.8378 34.9808 TIMING: 44328000 CPU: 52325.4, 0.00931902/step Wall: 52325.4, 0.00931902/step, 14.6826 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44328000 1855.1320 10375.1280 6847.6465 84.6779 -81793.7695 782.7307 0.0000 0.0000 24394.8744 -37453.5799 310.0132 -61848.4544 -37280.9802 310.0639 38.6605 72.5380 349296.2894 6.9239 6.8527 PRESSURE: 44328500 -474.006 -236.47 -4.99218 -236.47 -360.494 43.9808 -4.99218 43.9808 291.324 GPRESSURE: 44328500 -535.25 -28.8029 26.1649 -392.748 -240.475 59.5201 141.97 -19.0134 229.262 PRESSAVG: 44328500 54.627 -31.3975 -44.4139 -31.3975 35.9874 5.12105 -44.4139 5.12105 -2.11776 GPRESSAVG: 44328500 55.8464 -28.5398 -45.0196 -31.0674 35.7595 5.52722 -44.5013 3.46905 -3.36685 TIMING: 44328500 CPU: 52330.1, 0.00931296/step Wall: 52330.1, 0.00931296/step, 14.6718 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44328500 1840.3474 10474.6595 6853.9970 75.0546 -81620.5429 506.6037 0.0000 0.0000 24264.3800 -37605.5007 308.3549 -61869.8807 -37426.5752 309.0257 -181.0587 -182.1544 348652.3292 29.4989 29.4130 LDB: ============= START OF LOAD BALANCING ============== 52336.3 LDB: ============== END OF LOAD BALANCING =============== 52336.3 LDB: =============== DONE WITH MIGRATION ================ 52336.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52336.6 LDB: Largest compute 732 load 0.047259 is 14.4% of average load 0.328682 LDB: Average compute 0.011228 is 3.4% of average load 0.328682 LDB: TIME 52336.6 LOAD: AVG 0.328682 MAX 0.355051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52336.6 LOAD: AVG 0.328682 MAX 0.355051 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52336.6 LOAD: AVG 0.328682 MAX 0.345932 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52336.6 LDB: =============== DONE WITH MIGRATION ================ 52336.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44329000 76.3702 473.081 -9.74955 473.081 644.473 214.24 -9.74955 214.24 460.615 GPRESSURE: 44329000 242.345 216.299 -136.239 490.633 570.704 167.12 -47.9666 137.704 391.698 PRESSAVG: 44329000 -32.8166 9.44439 -17.1914 9.44439 -11.6321 32.0033 -17.1914 32.0033 2.18143 GPRESSAVG: 44329000 -32.207 7.63276 -16.5231 10.4094 -10.6635 31.8945 -18.2944 31.6842 1.17375 TIMING: 44329000 CPU: 52334.7, 0.00929651/step Wall: 52334.7, 0.00929652/step, 14.6446 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44329000 1853.4583 10423.1911 6831.7533 91.7565 -81491.9476 564.8990 0.0000 0.0000 24001.3764 -37725.5131 305.0126 -61726.8894 -37551.8591 308.2677 393.8193 401.5823 349215.5290 -14.0891 -13.8989 PRESSURE: 44329500 -574.821 -243.572 29.6165 -243.572 -550.376 59.6517 29.6165 59.6517 -7.17816 GPRESSURE: 44329500 -393.508 -410.94 51.7451 -187.528 -708.841 -33.6284 40.8036 -92.0947 0.333897 PRESSAVG: 44329500 35.9508 7.74052 16.3179 7.74052 -19.9826 -38.3703 16.3179 -38.3703 26.9574 GPRESSAVG: 44329500 36.4679 7.77949 17.6323 7.7927 -19.353 -38.8384 17.255 -40.6848 26.9986 TIMING: 44329500 CPU: 52339.4, 0.00930727/step Wall: 52339.4, 0.00930727/step, 14.6602 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44329500 1902.5689 10330.4822 6907.9333 88.8987 -81560.9948 502.5210 0.0000 0.0000 24195.4565 -37633.1340 307.4790 -61828.5905 -37452.3173 307.7328 -377.4581 -367.3383 349454.7468 14.3085 14.7045 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 -202.564 263.323 33.5393 263.323 40.1529 -335.349 33.5393 -335.349 969.152 GPRESSURE: 44330000 -152.993 391.499 72.6455 180.515 147.593 -223.779 47.0689 -240.132 902.09 PRESSAVG: 44330000 10.3737 -23.656 47.8198 -23.656 -14.5295 -42.0768 47.8198 -42.0768 8.54323 GPRESSAVG: 44330000 11.0432 -23.6143 46.7877 -22.8342 -14.055 -41.5613 46.7188 -38.4161 8.06922 TIMING: 44330000 CPU: 52344.1, 0.00938409/step Wall: 52344.1, 0.00938409/step, 14.7799 hours remaining, 3913.921875 MB of memory 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 1908.9699 10306.6089 6791.6275 89.1667 -81751.4701 974.1006 0.0000 0.0000 24376.3308 -37304.6657 309.7776 -61680.9965 -37122.3263 308.2830 268.9136 298.8968 349260.9495 1.4625 1.6858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44330000 PRESSURE: 44330500 123.548 209.798 -97.8967 209.798 -760.389 52.8539 -97.8967 52.8539 -275.855 GPRESSURE: 44330500 142.792 268.349 -174.78 221.058 -737.298 95.7102 -224.842 -12.7963 -194.012 PRESSAVG: 44330500 53.2656 47.9461 12.4363 47.9461 38.0461 15.022 12.4363 15.022 26.4401 GPRESSAVG: 44330500 53.2724 48.4301 12.6725 47.692 38.0115 15.8273 10.1026 13.4678 27.9411 TIMING: 44330500 CPU: 52348.7, 0.00933018/step Wall: 52348.7, 0.00933018/step, 14.6937 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44330500 1914.9270 10410.8327 6882.5027 83.8526 -81342.0005 564.2362 0.0000 0.0000 24358.8930 -37126.7563 309.5560 -61485.6492 -36957.0090 309.4080 -304.2319 -262.8397 349818.1805 39.2506 39.7416 LDB: ============= START OF LOAD BALANCING ============== 52351.2 LDB: ============== END OF LOAD BALANCING =============== 52351.2 LDB: =============== DONE WITH MIGRATION ================ 52351.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52351.6 LDB: Largest compute 732 load 0.042067 is 12.8% of average load 0.328593 LDB: Average compute 0.011217 is 3.4% of average load 0.328593 LDB: TIME 52351.6 LOAD: AVG 0.328593 MAX 0.361949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52351.6 LOAD: AVG 0.328593 MAX 0.361949 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52351.6 LOAD: AVG 0.328593 MAX 0.346375 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52351.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52351.6 PRESSURE: 44331000 -404.481 124.68 95.4539 124.68 -368.302 138.603 95.4539 138.603 521.196 GPRESSURE: 44331000 -208.373 -10.8845 -23.0661 52.4011 -342.064 41.1648 132.987 36.5936 369.793 PRESSAVG: 44331000 32.0017 19.2756 9.00947 19.2756 17.4921 -45.5057 9.00947 -45.5057 -19.5302 GPRESSAVG: 44331000 33.3482 17.4245 8.20866 19.8513 15.9546 -47.1657 8.4879 -43.0614 -19.7527 TIMING: 44331000 CPU: 52353.4, 0.00930363/step Wall: 52353.4, 0.00930363/step, 14.6506 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44331000 1865.4683 10397.6348 6857.4854 78.8742 -81646.9057 707.0180 0.0000 0.0000 24540.8000 -37199.6249 311.8677 -61740.4249 -37028.8415 310.2933 -83.8624 -60.2145 350860.1436 9.9878 9.8500 PRESSURE: 44331500 -219.681 193.398 207.627 193.398 -101.694 -213.815 207.627 -213.815 191.103 GPRESSURE: 44331500 -96.5676 27.9595 115.17 172.169 -172.724 -220.982 7.59312 36.8095 163.722 PRESSAVG: 44331500 -11.4568 -13.2586 5.35357 -13.2586 4.50345 -13.9446 5.35358 -13.9446 -11.0164 GPRESSAVG: 44331500 -11.2554 -13.4537 5.27321 -15.5649 4.74901 -14.2658 5.56061 -12.9134 -12.5875 TIMING: 44331500 CPU: 52358, 0.00928472/step Wall: 52358, 0.00928472/step, 14.6196 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44331500 1882.1249 10561.6722 6819.9187 84.4113 -81541.1920 569.5248 0.0000 0.0000 24325.0218 -37298.5183 309.1255 -61623.5402 -37124.6497 309.7841 -43.4240 -35.1900 350900.0877 -5.9899 -6.3646 PRESSURE: 44332000 318.816 249.022 53.9535 249.022 358.657 -87.0755 53.9535 -87.0755 -60.2561 GPRESSURE: 44332000 346.334 145.319 -69.1252 207.88 416.82 -114.167 214.127 -49.9083 -96.6858 PRESSAVG: 44332000 -46.9606 -52.5755 11.7721 -52.5755 31.7296 -38.339 11.7721 -38.339 -3.87426 GPRESSAVG: 44332000 -46.3211 -52.2944 11.4296 -51.9273 32.6664 -41.5857 13.4831 -39.7982 -3.46911 TIMING: 44332000 CPU: 52362.7, 0.00927993/step Wall: 52362.7, 0.00927993/step, 14.6107 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44332000 1934.7835 10540.7895 6886.4611 93.3720 -81608.9510 648.3389 0.0000 0.0000 24158.8109 -37346.3951 307.0133 -61505.2059 -37180.1303 310.3129 205.7392 222.1562 349526.9475 -6.3684 -5.7079 LDB: ============= START OF LOAD BALANCING ============== 52366.1 LDB: ============== END OF LOAD BALANCING =============== 52366.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52366.1 LDB: ============= START OF LOAD BALANCING ============== 52366.5 LDB: Largest compute 732 load 0.044159 is 13.4% of average load 0.328322 LDB: Average compute 0.011231 is 3.4% of average load 0.328322 LDB: TIME 52366.5 LOAD: AVG 0.328322 MAX 0.353768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52366.5 LOAD: AVG 0.328322 MAX 0.353768 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52366.5 LOAD: AVG 0.328322 MAX 0.345887 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52366.5 LDB: =============== DONE WITH MIGRATION ================ 52366.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44332500 80.9913 -369.109 168.422 -369.109 768.549 22.8727 168.422 22.8727 -409.983 GPRESSURE: 44332500 124.157 -359.667 59.2447 -354.755 811.977 -80.1207 91.0074 249.479 -409.053 PRESSAVG: 44332500 -38.7422 -20.2481 -6.8767 -20.2481 44.1535 14.7804 -6.8767 14.7804 0.227535 GPRESSAVG: 44332500 -39.8612 -18.9712 -5.64136 -20.0543 42.8745 15.167 -8.69007 16.4543 -1.30675 TIMING: 44332500 CPU: 52367.4, 0.00937371/step Wall: 52367.4, 0.00937371/step, 14.7571 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44332500 1902.4446 10195.5948 6839.4726 84.8367 -81585.6855 844.2465 0.0000 0.0000 24422.6474 -37296.4430 310.3662 -61719.0904 -37108.0963 309.1963 146.5191 175.6936 350222.0357 1.8796 0.5688 PRESSURE: 44333000 650.042 115.96 218.924 115.96 24.1286 138.277 218.924 138.277 498.043 GPRESSURE: 44333000 615.121 53.146 330.743 277.728 61.8428 87.2693 173.261 51.6817 499.227 PRESSAVG: 44333000 -10.9743 36.3137 40.199 36.3137 21.6298 -51.7154 40.199 -51.7154 -3.46379 GPRESSAVG: 44333000 -10.1895 34.2574 39.2682 35.3746 19.5555 -52.1535 41.6759 -52.1591 -2.99567 TIMING: 44333000 CPU: 52372, 0.00928129/step Wall: 52372, 0.00928129/step, 14.6103 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44333000 1819.8356 10442.7373 6856.4604 91.3263 -81560.1400 767.5061 0.0000 0.0000 24335.6448 -37246.6294 309.2605 -61582.2742 -37067.3952 309.4484 390.7380 392.0634 351578.7863 2.3972 2.1234 PRESSURE: 44333500 -216.975 -91.776 203.532 -91.776 218.783 37.4832 203.532 37.4832 232.237 GPRESSURE: 44333500 -221.507 -122.299 185.283 -185.072 247.054 94.8605 161.313 -88.1554 250.773 PRESSAVG: 44333500 10.7842 -6.89351 -14.1231 -6.89351 -45.5141 -52.6865 -14.1231 -52.6865 -22.6217 GPRESSAVG: 44333500 11.1141 -6.00582 -13.763 -6.34863 -42.9478 -51.8861 -14.8143 -50.7431 -22.4912 TIMING: 44333500 CPU: 52376.7, 0.00929047/step Wall: 52376.7, 0.00929046/step, 14.6234 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44333500 1835.5135 10467.8976 6853.2225 95.3355 -81430.3247 609.9593 0.0000 0.0000 24389.5307 -37178.8656 309.9453 -61568.3963 -37004.7219 309.1218 78.0150 92.1070 350708.2244 -19.1172 -18.1083 LDB: ============= START OF LOAD BALANCING ============== 52381 LDB: ============== END OF LOAD BALANCING =============== 52381 LDB: =============== DONE WITH MIGRATION ================ 52381 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52381.3 LDB: Largest compute 3084 load 0.043500 is 13.3% of average load 0.327365 LDB: Average compute 0.011184 is 3.4% of average load 0.327365 LDB: TIME 52381.3 LOAD: AVG 0.327365 MAX 0.360849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52381.3 LOAD: AVG 0.327365 MAX 0.360849 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52381.3 LOAD: AVG 0.327365 MAX 0.344705 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52381.3 LDB: =============== DONE WITH MIGRATION ================ 52381.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44334000 -228.6 -122.873 -211.613 -122.873 159.975 12.1334 -211.613 12.1334 -491.252 GPRESSURE: 44334000 -247.656 -67.2279 -222.828 -148.026 97.1729 116.16 -45.6129 29.9261 -364.756 PRESSAVG: 44334000 21.62 -87.6993 9.73689 -87.6993 -57.6157 -97.4059 9.73689 -97.4059 8.92281 GPRESSAVG: 44334000 22.6105 -88.6601 9.28701 -88.294 -57.6918 -97.4491 11.1581 -97.7627 9.66152 TIMING: 44334000 CPU: 52381.3, 0.00928305/step Wall: 52381.3, 0.00928305/step, 14.6105 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44334000 1901.8394 10375.3075 6881.2206 94.7290 -81261.3833 558.8041 0.0000 0.0000 24419.2448 -37030.2379 310.3229 -61449.4827 -36844.6621 309.7220 -186.6256 -171.7462 351072.4336 -9.0243 -8.4733 PRESSURE: 44334500 -666.834 -189.315 41.3816 -189.315 126.136 -97.4856 41.3816 -97.4856 -376.766 GPRESSURE: 44334500 -446.42 -46.8679 7.81496 -43.6578 -16.3327 -186.107 29.9961 53.4825 -393.208 PRESSAVG: 44334500 -38.4719 -2.12071 11.8125 -2.12071 72.4857 8.8884 11.8125 8.8884 -18.2048 GPRESSAVG: 44334500 -38.321 -2.0545 12.4344 -0.942245 71.0201 10.9554 11.4663 7.72792 -18.5203 TIMING: 44334500 CPU: 52386, 0.00932953/step Wall: 52386, 0.00932953/step, 14.6823 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44334500 1924.8527 10458.2901 6892.9915 92.5086 -81465.0388 623.6866 0.0000 0.0000 24469.1488 -37003.5604 310.9571 -61472.7092 -36829.8361 311.1481 -305.8212 -285.3202 350138.7402 5.2697 4.7263 WRITING COORDINATES TO DCD FILE AT STEP 44335000 WRITING COORDINATES TO RESTART FILE AT STEP 44335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44335000 128.764 98.3875 146.608 98.3875 132.659 -112.289 146.608 -112.289 285.179 GPRESSURE: 44335000 115.636 136.745 32.5383 23.0073 182.491 -28.579 115.565 -139.86 219.122 PRESSAVG: 44335000 -51.4329 5.26046 -3.50454 5.26046 69.2676 20.5058 -3.50454 20.5058 -8.05383 GPRESSAVG: 44335000 -52.7543 4.70753 -5.88825 4.84275 66.6787 19.6771 -3.89654 20.3345 -7.59872 TIMING: 44335000 CPU: 52390.7, 0.00940486/step Wall: 52390.7, 0.00940486/step, 14.7996 hours remaining, 3913.921875 MB of memory 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 1930.1343 10391.0358 6892.1875 89.6054 -81298.9921 645.6545 0.0000 0.0000 24481.8896 -36868.4850 311.1190 -61350.3745 -36695.8907 311.0728 182.2004 172.4166 351578.4777 3.2603 2.1086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44335000 LDB: ============= START OF LOAD BALANCING ============== 52395.9 LDB: ============== END OF LOAD BALANCING =============== 52395.9 LDB: =============== DONE WITH MIGRATION ================ 52395.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52396.3 LDB: Largest compute 3083 load 0.046179 is 14.1% of average load 0.328422 LDB: Average compute 0.011200 is 3.4% of average load 0.328422 LDB: TIME 52396.3 LOAD: AVG 0.328422 MAX 0.359126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52396.3 LOAD: AVG 0.328422 MAX 0.359126 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52396.3 LOAD: AVG 0.328422 MAX 0.345844 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52396.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52396.3 PRESSURE: 44335500 294.504 41.7535 -52.4462 41.7535 0.131844 -124.028 -52.4462 -124.028 -462.5 GPRESSURE: 44335500 253.423 52.4202 -224.026 347.795 109.699 -134.704 -35.2549 -131.387 -427.177 PRESSAVG: 44335500 -11.1252 -10.9511 0.565248 -10.9511 -18.6526 -45.5814 0.565248 -45.5814 -3.66998 GPRESSAVG: 44335500 -9.44453 -11.8947 0.655508 -10.0413 -17.1878 -46.5911 -0.118744 -43.1807 -4.49101 TIMING: 44335500 CPU: 52395.3, 0.00935034/step Wall: 52395.3, 0.00935034/step, 14.7125 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44335500 1862.3298 10475.8723 6812.7284 93.5346 -81522.6760 662.6641 0.0000 0.0000 24386.3529 -37229.1940 309.9049 -61615.5469 -37048.2776 310.6543 -55.9548 -21.3519 350943.3101 -11.1492 -10.3745 PRESSURE: 44336000 108.812 187.677 282.272 187.677 -96.9309 -4.14741 282.272 -4.14741 360.524 GPRESSURE: 44336000 171.793 163.635 193.451 305.109 11.5011 97.1049 307.319 -269.358 205.681 PRESSAVG: 44336000 -48.8114 81.8473 -4.46118 81.8473 -24.6782 5.45511 -4.46118 5.45511 -9.13042 GPRESSAVG: 44336000 -50.4322 82.1615 -6.00676 81.2771 -23.2086 6.15015 -3.29322 4.20059 -5.59621 TIMING: 44336000 CPU: 52400, 0.00926175/step Wall: 52400, 0.00926175/step, 14.5718 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44336000 1878.3040 10463.0851 6818.8617 81.7320 -81657.3073 716.9875 0.0000 0.0000 24307.0368 -37391.3003 308.8970 -61698.3371 -37216.3142 309.7031 124.1348 129.6582 348542.4911 -27.5400 -26.4123 PRESSURE: 44336500 -227.501 216.788 -258.683 216.788 -445.438 294.957 -258.683 294.957 -243.184 GPRESSURE: 44336500 -171.352 109.299 -298.564 81.4335 -339.095 123.947 -168.006 511.996 -328.922 PRESSAVG: 44336500 -10.1525 10.5125 42.7909 10.5125 -15.5198 -17.2899 42.7909 -17.2899 5.24376 GPRESSAVG: 44336500 -11.1716 11.4609 43.0279 10.3743 -17.4593 -18.2132 41.3983 -15.9047 3.37431 TIMING: 44336500 CPU: 52404.6, 0.00925707/step Wall: 52404.6, 0.00925707/step, 14.5632 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44336500 1845.2664 10406.6162 6867.1840 88.9665 -81517.8406 464.1941 0.0000 0.0000 24309.6583 -37535.9552 308.9303 -61845.6135 -37361.4662 309.2084 -305.3741 -279.7895 349594.3284 -6.8095 -8.4188 LDB: ============= START OF LOAD BALANCING ============== 52410.8 LDB: ============== END OF LOAD BALANCING =============== 52410.8 LDB: =============== DONE WITH MIGRATION ================ 52410.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52411.2 LDB: Largest compute 732 load 0.045604 is 13.9% of average load 0.329233 LDB: Average compute 0.011232 is 3.4% of average load 0.329233 LDB: TIME 52411.2 LOAD: AVG 0.329233 MAX 0.355901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52411.2 LOAD: AVG 0.329233 MAX 0.355901 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52411.2 LOAD: AVG 0.329233 MAX 0.346944 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52411.2 LDB: =============== DONE WITH MIGRATION ================ 52411.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44337000 -157.556 -119.947 61.1979 -119.947 538.62 41.389 61.1979 41.389 164.585 GPRESSURE: 44337000 -88.5926 -177.06 1.8075 34.1117 609.404 98.7453 -21.8951 -74.1973 90.8849 PRESSAVG: 44337000 -22.266 26.567 -12.672 26.567 29.9982 62.3381 -12.672 62.3381 -16.9266 GPRESSAVG: 44337000 -21.5218 26.3618 -12.1535 26.1338 31.7367 61.3986 -11.1546 60.8795 -18.4681 TIMING: 44337000 CPU: 52409.3, 0.00934348/step Wall: 52409.3, 0.00934348/step, 14.6978 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44337000 1893.4607 10332.8928 6857.0638 83.0637 -81730.9431 694.0921 0.0000 0.0000 24446.2395 -37424.1304 310.6660 -61870.3699 -37250.6673 309.2644 181.8829 203.8988 348783.4982 -3.0648 -2.7511 PRESSURE: 44337500 367.95 6.08658 -505.292 6.08658 -439.336 9.90858 -505.292 9.90858 700.303 GPRESSURE: 44337500 346.763 9.75724 -444.416 28.2385 -181.345 38.8543 -138.021 36.7951 495.177 PRESSAVG: 44337500 -22.1624 -6.72423 -49.684 -6.72423 2.22371 38.8455 -49.684 38.8455 9.94441 GPRESSAVG: 44337500 -22.4694 -6.30254 -49.4212 -6.05838 2.2686 38.399 -49.5743 40.1425 10.3464 TIMING: 44337500 CPU: 52413.9, 0.00927155/step Wall: 52413.9, 0.00927155/step, 14.5834 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44337500 1912.3690 10431.8947 6852.7458 85.2475 -81307.5713 674.5421 0.0000 0.0000 24523.8230 -36826.9491 311.6519 -61350.7721 -36656.8362 310.3956 209.6389 220.1985 350016.1688 -3.3314 -3.2848 PRESSURE: 44338000 11.589 -97.5574 -170.405 -97.5574 -420.782 178.743 -170.405 178.743 129.497 GPRESSURE: 44338000 37.9416 -18.867 -80.2561 -137.74 -344.394 74.7776 -249.941 319.422 159.029 PRESSAVG: 44338000 38.8129 30.8121 -11.712 30.8121 6.70842 37.5282 -11.712 37.5282 16.0465 GPRESSAVG: 44338000 36.4568 31.549 -11.7836 32.266 6.9549 37.2783 -13.4246 36.6326 17.3314 TIMING: 44338000 CPU: 52418.5, 0.00926544/step Wall: 52418.5, 0.00926544/step, 14.5725 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44338000 1944.6673 10492.8948 6823.8467 88.5352 -81684.6133 802.6153 0.0000 0.0000 24579.1122 -36952.9418 312.3546 -61532.0539 -36778.6824 311.1305 -93.2320 -49.1412 349777.6339 20.5226 20.2477 PRESSURE: 44338500 584.57 -208.885 -307.619 -208.885 372.453 18.9977 -307.619 18.9977 31.0037 GPRESSURE: 44338500 673.904 -302.907 -314.032 -249.342 395.084 -71.9777 -284.312 83.5053 5.98424 PRESSAVG: 44338500 36.6676 25.6987 -23.0245 25.6987 -58.9595 3.30836 -23.0245 3.30836 -5.72016 GPRESSAVG: 44338500 36.4909 23.2668 -22.7854 25.5332 -58.7687 1.57949 -22.5108 3.20455 -5.04756 TIMING: 44338500 CPU: 52423.2, 0.0093165/step Wall: 52423.2, 0.0093165/step, 14.6515 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44338500 1901.6208 10433.9412 6771.4325 91.4106 -81531.0333 793.9059 0.0000 0.0000 24417.1001 -37121.6222 310.2957 -61538.7224 -36943.2449 310.7587 329.3422 358.3241 350640.0036 -9.3373 -9.1084 LDB: ============= START OF LOAD BALANCING ============== 52425.7 LDB: ============== END OF LOAD BALANCING =============== 52425.7 LDB: =============== DONE WITH MIGRATION ================ 52425.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52426 LDB: Largest compute 3083 load 0.042782 is 13.1% of average load 0.327372 LDB: Average compute 0.011190 is 3.4% of average load 0.327372 LDB: TIME 52426 LOAD: AVG 0.327372 MAX 0.362381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52426 LOAD: AVG 0.327372 MAX 0.362381 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52426 LOAD: AVG 0.327372 MAX 0.344946 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52426 LDB: =============== DONE WITH MIGRATION ================ 52426 Info: useSync: 1 useProxySync: 0 PRESSURE: 44339000 325.495 116.594 542.934 116.594 -195.666 -80.7726 542.934 -80.7726 102.188 GPRESSURE: 44339000 261.345 -0.677946 607.832 -61.4219 -88.0547 -89.3278 728.099 61.8004 57.2475 PRESSAVG: 44339000 30.809 23.7103 26.3772 23.7103 -46.3504 34.3699 26.3772 34.3699 -14.1289 GPRESSAVG: 44339000 32.6696 25.1406 26.7799 24.2744 -47.4757 36.0328 25.3238 35.9169 -17.2209 TIMING: 44339000 CPU: 52427.8, 0.00926716/step Wall: 52427.8, 0.00926716/step, 14.5726 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44339000 1874.3046 10382.6572 6847.5587 84.2146 -81495.5875 663.8504 0.0000 0.0000 24506.4582 -37136.5438 311.4313 -61643.0020 -36957.6854 310.4004 77.3391 76.8460 349398.6009 -9.8901 -10.6757 PRESSURE: 44339500 193.399 230.044 10.5868 230.044 354.297 8.29702 10.5868 8.29702 -562.984 GPRESSURE: 44339500 279.981 264.629 134.306 180.896 273.964 -142.701 127.387 -4.57341 -527.67 PRESSAVG: 44339500 28.7676 46.4135 90.8283 46.4135 -18.0955 -15.5999 90.8283 -15.5999 23.851 GPRESSAVG: 44339500 29.2192 46.2902 89.275 47.8235 -17.151 -16.087 92.5446 -16.0757 23.4902 TIMING: 44339500 CPU: 52432.5, 0.00926794/step Wall: 52432.5, 0.00926794/step, 14.5725 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44339500 1941.6958 10441.7516 6866.8884 87.1217 -81480.0781 595.1930 0.0000 0.0000 24500.7236 -37046.7039 311.3584 -61547.4275 -36872.7740 309.8980 -5.0961 8.7586 348765.9454 11.5077 11.8528 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 109.163 -28.8214 198.078 -28.8214 -25.7519 -151.457 198.078 -151.457 111.639 GPRESSURE: 44340000 14.2434 14.5409 151.801 -97.3134 67.5059 -266.388 52.8136 -164.721 219.988 PRESSAVG: 44340000 12.1896 17.9717 2.1388 17.9717 15.2843 -9.13363 2.1388 -9.13363 18.4036 GPRESSAVG: 44340000 11.3821 17.1987 -0.0771118 18.1044 15.8034 -11.1713 1.50423 -8.15233 17.614 TIMING: 44340000 CPU: 52437.1, 0.00934891/step Wall: 52437.1, 0.00934891/step, 14.6986 hours remaining, 3913.921875 MB of memory 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 1934.9262 10408.7064 6855.7718 93.2469 -81397.3913 494.2813 0.0000 0.0000 24417.4469 -37193.0118 310.3001 -61610.4587 -37018.0296 310.7712 65.0166 100.5790 349498.0571 15.2925 14.9332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44340000 LDB: ============= START OF LOAD BALANCING ============== 52440.5 LDB: ============== END OF LOAD BALANCING =============== 52440.5 LDB: =============== DONE WITH MIGRATION ================ 52440.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52440.9 LDB: Largest compute 3084 load 0.045394 is 13.8% of average load 0.328620 LDB: Average compute 0.011259 is 3.4% of average load 0.328620 LDB: TIME 52440.9 LOAD: AVG 0.32862 MAX 0.353741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52440.9 LOAD: AVG 0.32862 MAX 0.353741 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52440.9 LOAD: AVG 0.32862 MAX 0.34607 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52440.9 LDB: =============== DONE WITH MIGRATION ================ 52440.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44340500 23.3833 -104.065 5.90376 -104.065 1062.93 -25.4043 5.90376 -25.4043 16.1955 GPRESSURE: 44340500 239.81 45.8664 211.78 111.967 847.502 -54.4403 -86.4032 90.2717 62.7636 PRESSAVG: 44340500 -3.00918 -13.364 39.5783 -13.364 -13.5152 -10.7139 39.5783 -10.7139 16.979 GPRESSAVG: 44340500 -2.57555 -13.2698 39.4397 -14.0705 -15.0273 -9.62135 40.0593 -9.7075 15.9937 TIMING: 44340500 CPU: 52441.8, 0.00929278/step Wall: 52441.8, 0.00929278/step, 14.609 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44340500 1869.0387 10401.9036 6883.3981 80.6831 -81599.9479 784.2179 0.0000 0.0000 24287.1409 -37293.5657 308.6441 -61580.7065 -37119.3826 309.8079 367.5035 383.3584 349755.5721 0.1515 -0.5364 PRESSURE: 44341000 -212.659 -433.016 -404.463 -433.016 -114.117 -112.417 -404.463 -112.417 -400.974 GPRESSURE: 44341000 -291.328 -267.324 -284.736 -491.047 -115.693 -132.637 -405.385 -204.326 -311.975 PRESSAVG: 44341000 -19.4984 -10.8747 25.5786 -10.8747 -38.9588 -0.255278 25.5786 -0.255278 9.3142 GPRESSAVG: 44341000 -20.4868 -10.7219 24.5889 -8.50537 -37.4091 -1.14218 26.0149 0.4775 11.299 TIMING: 44341000 CPU: 52446.4, 0.00921354/step Wall: 52446.4, 0.00921354/step, 14.4832 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44341000 1898.3842 10499.4713 6855.3755 88.1889 -81668.6592 548.8642 0.0000 0.0000 24287.2343 -37491.1408 308.6453 -61778.3751 -37321.2417 309.4472 -242.5835 -239.6656 349576.8381 -16.3810 -15.5323 PRESSURE: 44341500 -222.215 138.468 -225.327 138.468 494.342 474.437 -225.327 474.437 245.141 GPRESSURE: 44341500 -191.215 173.168 -113.102 117.519 546.316 475.05 -162.975 316.88 204.426 PRESSAVG: 44341500 -26.7425 2.94664 25.2413 2.94664 2.96787 -116.367 25.2413 -116.367 -6.64566 GPRESSAVG: 44341500 -25.6745 2.57148 24.3655 1.71094 3.16237 -118.005 25.0165 -115.849 -5.84652 TIMING: 44341500 CPU: 52451, 0.00926045/step Wall: 52451, 0.00926045/step, 14.5556 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44341500 1867.9608 10411.2839 6855.0448 88.8112 -81427.0117 541.9405 0.0000 0.0000 24512.0508 -37149.9196 311.5023 -61661.9704 -36964.8421 309.7323 172.4224 186.5091 348908.9010 -10.1401 -9.4529 LDB: ============= START OF LOAD BALANCING ============== 52455.3 LDB: ============== END OF LOAD BALANCING =============== 52455.3 LDB: =============== DONE WITH MIGRATION ================ 52455.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52455.7 LDB: Largest compute 3083 load 0.044502 is 13.6% of average load 0.328043 LDB: Average compute 0.011216 is 3.4% of average load 0.328043 LDB: TIME 52455.7 LOAD: AVG 0.328043 MAX 0.364427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52455.7 LOAD: AVG 0.328043 MAX 0.364427 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52455.7 LOAD: AVG 0.328043 MAX 0.345676 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52455.7 LDB: =============== DONE WITH MIGRATION ================ 52455.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44342000 780.968 194.493 368.799 194.493 -189.35 206.035 368.799 206.035 144.524 GPRESSURE: 44342000 913.466 33.5495 283.932 202.947 -167.459 80.2715 366.685 214.588 34.6078 PRESSAVG: 44342000 -47.6553 5.93324 37.5708 5.93324 58.1796 -32.0664 37.5708 -32.0664 -1.04151 GPRESSAVG: 44342000 -46.3395 7.14298 38.6408 7.2599 58.8877 -33.2041 37.6881 -33.3837 -1.77438 TIMING: 44342000 CPU: 52455.7, 0.00932192/step Wall: 52455.7, 0.00932192/step, 14.6509 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44342000 1950.7039 10373.8830 6841.6122 86.4978 -81499.5735 693.2413 0.0000 0.0000 24344.6802 -37208.9551 309.3754 -61553.6353 -37023.1913 309.5313 245.3808 260.2050 349378.9347 3.1609 3.5913 PRESSURE: 44342500 -29.0617 -585.777 73.1031 -585.777 -140.98 -14.921 73.1031 -14.921 -110.755 GPRESSURE: 44342500 14.9639 -429.986 195.015 -529.983 -206.067 -151.257 -69.9685 115.799 -132.215 PRESSAVG: 44342500 -54.2901 -60.5905 6.94821 -60.5905 34.2795 -74.0812 6.94821 -74.0812 -28.8618 GPRESSAVG: 44342500 -55.7283 -62.6909 5.32972 -60.9925 33.8461 -74.1802 7.92832 -75.7019 -30.089 TIMING: 44342500 CPU: 52460.3, 0.00924732/step Wall: 52460.3, 0.00924732/step, 14.5324 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44342500 1909.1070 10424.3629 6867.7386 88.0409 -81501.9684 574.0376 0.0000 0.0000 24607.4068 -37031.2747 312.7141 -61638.6814 -36863.7836 310.1019 -93.5990 -107.7728 349133.6014 -16.2908 -17.3237 PRESSURE: 44343000 -543.375 -64.2413 -16.0192 -64.2413 51.7145 18.4658 -16.0192 18.4658 -49.1315 GPRESSURE: 44343000 -551.565 21.1935 46.8548 -23.2229 34.2495 94.7357 27.8195 127.092 -48.368 PRESSAVG: 44343000 -68.0499 -8.68699 60.3025 -8.68699 44.8633 -20.5281 60.3025 -20.5281 -15.0045 GPRESSAVG: 44343000 -67.9668 -7.70067 60.2473 -6.75425 43.9694 -20.0479 59.244 -20.0461 -13.7529 TIMING: 44343000 CPU: 52465, 0.00929168/step Wall: 52465, 0.00929168/step, 14.6008 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44343000 1902.2500 10563.8015 6898.9641 86.5700 -81252.9760 495.1054 0.0000 0.0000 24297.9132 -37008.3719 308.7810 -61306.2851 -36828.0723 310.7846 -180.2641 -188.5613 350142.0640 -12.7304 -12.5834 LDB: ============= START OF LOAD BALANCING ============== 52470.2 LDB: ============== END OF LOAD BALANCING =============== 52470.2 LDB: =============== DONE WITH MIGRATION ================ 52470.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52470.6 LDB: Largest compute 732 load 0.043794 is 13.3% of average load 0.329360 LDB: Average compute 0.011236 is 3.4% of average load 0.329360 LDB: TIME 52470.6 LOAD: AVG 0.32936 MAX 0.354934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52470.6 LOAD: AVG 0.32936 MAX 0.354934 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52470.6 LOAD: AVG 0.32936 MAX 0.347121 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52470.6 LDB: =============== DONE WITH MIGRATION ================ 52470.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44343500 562.805 -86.5197 -166.813 -86.5197 -419.814 -335.113 -166.813 -335.113 137.336 GPRESSURE: 44343500 444.543 121.19 -213.9 -2.54753 -229.851 -182.115 -203.392 -498.322 184.535 PRESSAVG: 44343500 34.4486 42.5221 15.2065 42.5221 -29.1231 -27.5718 15.2065 -27.5718 37.8616 GPRESSAVG: 44343500 33.5931 43.5148 15.8265 43.1087 -27.8937 -28.2973 13.7257 -26.2836 37.921 TIMING: 44343500 CPU: 52469.6, 0.00931388/step Wall: 52469.6, 0.00931388/step, 14.6344 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44343500 1886.4185 10438.6022 6863.3539 90.8548 -81240.0631 636.4617 0.0000 0.0000 24394.1987 -36930.1733 310.0047 -61324.3720 -36754.0796 310.2081 93.4422 133.0756 350116.7997 14.3957 14.5401 PRESSURE: 44344000 -161.962 -153.075 -61.0613 -153.075 200.848 -91.3605 -61.0613 -91.3605 154.656 GPRESSURE: 44344000 -81.0814 -167.935 -89.8293 -218.288 268.52 -167.344 -254.113 20.7851 31.7144 PRESSAVG: 44344000 27.1491 -25.2906 23.917 -25.2906 -5.43719 -7.07573 23.917 -7.07573 17.6217 GPRESSAVG: 44344000 25.5601 -25.1697 26.1725 -25.938 -6.18518 -5.56486 23.8168 -9.66054 19.1166 TIMING: 44344000 CPU: 52474.2, 0.00923754/step Wall: 52474.2, 0.00923754/step, 14.5132 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44344000 1942.2330 10549.6980 6870.4745 78.0434 -81441.3318 755.5461 0.0000 0.0000 24758.2913 -36487.0455 314.6316 -61245.3368 -36314.9234 312.4193 64.5142 73.0511 349176.8217 13.1112 12.8305 PRESSURE: 44344500 96.8976 -64.1258 137.749 -64.1258 13.2534 35.6945 137.749 35.6945 257.769 GPRESSURE: 44344500 264.676 67.4848 121.674 26.3765 61.7173 -57.2352 236.677 75.5777 100.021 PRESSAVG: 44344500 6.63481 -7.721 34.5065 -7.721 -35.1153 5.41924 34.5065 5.41924 -22.7756 GPRESSAVG: 44344500 6.81337 -7.57817 33.6467 -6.75158 -34.7327 4.24301 35.2186 2.76425 -21.6429 TIMING: 44344500 CPU: 52478.8, 0.00919801/step Wall: 52478.8, 0.00919801/step, 14.4498 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44344500 1938.8105 10512.7250 6825.0735 93.4363 -81319.8324 573.4798 0.0000 0.0000 24436.6499 -36939.6575 310.5441 -61376.3074 -36763.9919 311.9690 122.6399 142.1383 351339.7046 -17.0854 -16.5207 LDB: ============= START OF LOAD BALANCING ============== 52485 LDB: ============== END OF LOAD BALANCING =============== 52485 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52485 LDB: ============= START OF LOAD BALANCING ============== 52485.4 LDB: Largest compute 732 load 0.048023 is 14.6% of average load 0.329608 LDB: Average compute 0.011273 is 3.4% of average load 0.329608 LDB: TIME 52485.4 LOAD: AVG 0.329608 MAX 0.358723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52485.4 LOAD: AVG 0.329608 MAX 0.358723 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52485.4 LOAD: AVG 0.329608 MAX 0.347509 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52485.4 LDB: =============== DONE WITH MIGRATION ================ 52485.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44345000 -264.006 35.4219 -93.4282 35.4219 -173.304 247.976 -93.4282 247.976 -414.609 GPRESSURE: 44345000 -210.785 -242.017 -77.6706 17.7458 -137.773 344.301 -88.3354 148.373 -442.735 PRESSAVG: 44345000 12.4424 -19.3289 41.1197 -19.3289 16.6654 -11.775 41.1197 -11.775 9.41927 GPRESSAVG: 44345000 10.4206 -20.4309 41.7225 -20.3078 16.5225 -12.7484 40.3347 -10.7504 6.8921 TIMING: 44345000 CPU: 52483.5, 0.00928318/step Wall: 52483.5, 0.00928318/step, 14.5823 hours remaining, 3913.921875 MB of memory 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 1923.7310 10638.0737 6852.2135 83.6975 -81402.5669 396.5036 0.0000 0.0000 24258.5552 -37249.7922 308.2809 -61508.3474 -37083.9804 310.5122 -283.9731 -263.7644 349758.3937 12.8424 11.2784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44345000 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: 44345500 8.59206 106.216 115.418 106.216 -656.853 -354.663 115.418 -354.663 -7.24047 GPRESSURE: 44345500 70.4441 61.7264 -62.487 -29.3515 -604.666 -182.956 217.726 -250.697 -50.3055 PRESSAVG: 44345500 11.1147 -34.0682 0.95583 -34.0682 -32.2278 24.5079 0.95583 24.5079 0.271486 GPRESSAVG: 44345500 11.387 -34.7275 2.3207 -34.3368 -34.1451 25.2454 1.26764 27.0938 0.534829 TIMING: 44345500 CPU: 52488.1, 0.00926076/step Wall: 52488.1, 0.00926076/step, 14.5458 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44345500 1905.1663 10438.8670 6827.8628 94.6099 -81480.8948 494.7584 0.0000 0.0000 24514.9253 -37204.7051 311.5389 -61719.6304 -37016.2596 308.8353 -218.5004 -194.8426 347609.5381 -6.9472 -7.4077 PRESSURE: 44346000 -380.608 -610.113 462.76 -610.113 -513.563 318.08 462.76 318.08 485.415 GPRESSURE: 44346000 -490.605 -471.724 364.961 -529.839 -372.05 321.896 375.869 227.208 500.731 PRESSAVG: 44346000 -25.0049 -50.5871 -11.5927 -50.5871 -17.2462 24.3113 -11.5927 24.3113 30.1125 GPRESSAVG: 44346000 -24.1872 -51.536 -11.4529 -49.2966 -17.4053 22.5699 -10.1385 22.5307 29.9454 TIMING: 44346000 CPU: 52492.7, 0.00927781/step Wall: 52492.7, 0.00927781/step, 14.5713 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44346000 1934.6821 10509.5857 6839.8957 89.3753 -81322.1425 440.1520 0.0000 0.0000 24320.5358 -37187.9159 309.0685 -61508.4517 -37019.8594 310.0411 -136.2517 -120.6415 350502.3272 -4.0462 -3.8824 PRESSURE: 44346500 -168.672 260.909 214.488 260.909 -346.34 403.764 214.488 403.764 -308.571 GPRESSURE: 44346500 -177.7 214.876 221.389 284.744 -238.318 366.153 114.547 374.494 -318.04 PRESSAVG: 44346500 -6.55907 -23.5576 37.385 -23.5576 49.9578 114.452 37.385 114.452 -3.91657 GPRESSAVG: 44346500 -5.19141 -23.3372 34.6149 -24.2149 47.4478 113.9 40.2208 114.667 -3.22623 TIMING: 44346500 CPU: 52497.4, 0.00927174/step Wall: 52497.4, 0.00927174/step, 14.5605 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44346500 1906.8224 10409.5624 6834.1744 97.5039 -81449.4236 645.1422 0.0000 0.0000 24320.9017 -37235.3168 309.0732 -61556.2184 -37067.1179 310.2607 -274.5276 -244.6859 348454.8977 13.1607 13.0101 LDB: ============= START OF LOAD BALANCING ============== 52499.8 LDB: ============== END OF LOAD BALANCING =============== 52499.8 LDB: =============== DONE WITH MIGRATION ================ 52499.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52500.2 LDB: Largest compute 732 load 0.043713 is 13.3% of average load 0.328841 LDB: Average compute 0.011257 is 3.4% of average load 0.328841 LDB: TIME 52500.2 LOAD: AVG 0.328841 MAX 0.366941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52500.2 LOAD: AVG 0.328841 MAX 0.366941 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52500.2 LOAD: AVG 0.328841 MAX 0.346541 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52500.2 LDB: =============== DONE WITH MIGRATION ================ 52500.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44347000 -610.827 141.642 239.464 141.642 149.654 258.213 239.464 258.213 -144.928 GPRESSURE: 44347000 -590.861 129.006 148.857 84.3102 94.7901 265.162 63.5309 300.217 -100.967 PRESSAVG: 44347000 -51.7513 0.164099 33.8188 0.164099 10.0014 -6.06599 33.8188 -6.06599 25.1777 GPRESSAVG: 44347000 -51.4676 0.743943 33.1139 -0.535228 9.64312 -6.49338 34.3838 -4.04208 26.2227 TIMING: 44347000 CPU: 52502, 0.00929402/step Wall: 52502, 0.00929402/step, 14.5942 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44347000 1902.7454 10535.8187 6872.9260 73.6536 -81618.2616 588.3568 0.0000 0.0000 24508.3852 -37136.3759 311.4557 -61644.7610 -36960.6326 310.3867 -202.0334 -199.0127 349390.4599 -5.5241 -5.2006 PRESSURE: 44347500 -157.995 -165.225 -252.591 -165.225 297.487 -299.47 -252.591 -299.47 167.593 GPRESSURE: 44347500 10.8395 -38.0991 -169.305 -260.021 194.232 -328.586 -312.709 -187.887 212.556 PRESSAVG: 44347500 -9.40383 -38.0411 20.0705 -38.0411 -20.5184 58.8999 20.0705 58.8999 -12.1504 GPRESSAVG: 44347500 -10.4269 -39.4585 21.9285 -39.4571 -20.1656 59.8456 19.4245 59.0991 -12.619 TIMING: 44347500 CPU: 52506.7, 0.00926215/step Wall: 52506.7, 0.00926215/step, 14.5429 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44347500 1939.3031 10393.3978 6864.3719 89.8988 -81254.3830 487.8063 0.0000 0.0000 24490.6867 -36988.9184 311.2308 -61479.6051 -36811.9001 310.8437 102.3621 139.2094 349330.4994 -14.0242 -14.4038 PRESSURE: 44348000 162.121 136.412 222.873 136.412 -296.192 -103.135 222.873 -103.135 -341.169 GPRESSURE: 44348000 228.338 198.822 218.241 97.0153 -326.127 -40.5737 292.237 -95.0968 -318.052 PRESSAVG: 44348000 7.98175 -49.0592 122.85 -49.0592 -28.3451 41.0987 122.85 41.0987 6.59766 GPRESSAVG: 44348000 6.36292 -48.7161 120.29 -49.251 -28.2415 41.5497 121.904 38.2434 8.03609 TIMING: 44348000 CPU: 52511.3, 0.00933188/step Wall: 52511.3, 0.00933188/step, 14.6511 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44348000 1892.6052 10222.0881 6832.0068 89.9318 -81472.1445 601.7924 0.0000 0.0000 24460.5964 -37373.1238 310.8484 -61833.7202 -37199.6602 310.4379 -158.4135 -138.6133 349386.0992 -4.5886 -4.6142 LDB: ============= START OF LOAD BALANCING ============== 52514.7 LDB: ============== END OF LOAD BALANCING =============== 52514.7 LDB: =============== DONE WITH MIGRATION ================ 52514.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52515.1 LDB: Largest compute 1084 load 0.044792 is 13.7% of average load 0.327768 LDB: Average compute 0.011233 is 3.4% of average load 0.327768 LDB: TIME 52515.1 LOAD: AVG 0.327768 MAX 0.365615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52515.1 LOAD: AVG 0.327768 MAX 0.365615 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52515.1 LOAD: AVG 0.327768 MAX 0.345415 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52515.1 LDB: =============== DONE WITH MIGRATION ================ 52515.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44348500 41.4892 147.319 125.17 147.319 20.3034 -274.482 125.17 -274.482 -247.985 GPRESSURE: 44348500 128.965 251.284 -27.6477 148.639 68.9032 -116.363 116.98 -295.279 -273.141 PRESSAVG: 44348500 -24.8614 4.89304 93.4896 4.89304 46.6832 16.3088 93.4896 16.3088 -0.591796 GPRESSAVG: 44348500 -25.1668 4.28505 94.6511 3.91124 46.7058 15.7588 95.2079 18.4133 -1.35147 TIMING: 44348500 CPU: 52516, 0.00933196/step Wall: 52516, 0.00933196/step, 14.6499 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44348500 1885.5236 10565.5516 6852.2492 96.8496 -81555.3078 638.2297 0.0000 0.0000 24347.1353 -37169.7689 309.4066 -61516.9042 -36992.9152 309.0574 -62.0640 -25.0909 350333.7088 7.0767 6.7292 PRESSURE: 44349000 -394.617 -215.563 82.258 -215.563 203.042 -39.2824 82.258 -39.2824 -317.271 GPRESSURE: 44349000 -238.028 -0.732561 101.429 -75.8693 91.0307 -7.02868 139.505 -17.1919 -277.49 PRESSAVG: 44349000 -16.5389 -21.4327 38.8947 -21.4327 63.0223 -54.1635 38.8947 -54.1635 -31.9466 GPRESSAVG: 44349000 -17.3933 -21.1891 37.4759 -23.2477 62.6678 -53.2084 39.589 -54.2921 -31.3551 TIMING: 44349000 CPU: 52520.6, 0.00927224/step Wall: 52520.6, 0.00927224/step, 14.5548 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44349000 1933.1459 10444.9854 6881.0030 77.4711 -81394.6948 449.4953 0.0000 0.0000 24390.7790 -37217.8151 309.9612 -61608.5941 -37046.6749 310.0345 -169.6151 -141.4958 347757.8493 4.8456 4.6398 PRESSURE: 44349500 -264.593 191.918 -245.84 191.918 168.387 -111.064 -245.84 -111.064 -279.289 GPRESSURE: 44349500 -139.107 60.9877 -188.033 353.244 142.678 -187.516 -97.586 -10.2113 -350.711 PRESSAVG: 44349500 9.85871 -3.51313 21.4248 -3.51313 13.0455 -7.26763 21.4248 -7.26763 17.5407 GPRESSAVG: 44349500 9.80061 -3.85038 21.9933 -5.37843 12.5718 -6.09459 21.4413 -6.1509 17.2143 TIMING: 44349500 CPU: 52525.3, 0.00928867/step Wall: 52525.3, 0.00928867/step, 14.5793 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44349500 1920.5482 10360.4012 6877.0350 76.9666 -81206.7053 432.5874 0.0000 0.0000 24371.8417 -37167.3252 309.7205 -61539.1668 -37001.0427 309.9110 -125.1652 -115.7133 349763.8266 13.4816 13.1956 LDB: ============= START OF LOAD BALANCING ============== 52529.6 LDB: ============== END OF LOAD BALANCING =============== 52529.6 LDB: =============== DONE WITH MIGRATION ================ 52529.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52529.9 LDB: Largest compute 3084 load 0.042065 is 12.7% of average load 0.330319 LDB: Average compute 0.011245 is 3.4% of average load 0.330319 LDB: TIME 52529.9 LOAD: AVG 0.330319 MAX 0.354575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52530 LOAD: AVG 0.330319 MAX 0.354575 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52530 LOAD: AVG 0.330319 MAX 0.347597 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52530 LDB: =============== DONE WITH MIGRATION ================ 52530 Info: useSync: 1 useProxySync: 0 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 123.129 270.542 94.9243 270.542 69.5654 -110.644 94.9243 -110.644 188.452 GPRESSURE: 44350000 68.1923 132.7 39.2143 261.999 129.366 -116.32 216.513 -194.838 271.718 PRESSAVG: 44350000 17.3688 -28.519 -22.6816 -28.519 -14.3061 14.7152 -22.6816 14.7152 11.2089 GPRESSAVG: 44350000 16.0743 -28.918 -23.2322 -28.6519 -12.7138 14.9344 -24.5239 16.2739 11.3417 TIMING: 44350000 CPU: 52529.9, 0.00930322/step Wall: 52529.9, 0.00930322/step, 14.6009 hours remaining, 3913.921875 MB of memory 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 1898.4186 10413.3382 6870.3112 88.2947 -81305.0794 488.0688 0.0000 0.0000 24431.5789 -37115.0691 310.4797 -61546.6479 -36938.5188 309.5896 127.0489 156.4256 349483.1887 4.7572 4.9007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44350000 PRESSURE: 44350500 558.342 212.296 -42.362 212.296 58.978 -182.604 -42.362 -182.604 198.267 GPRESSURE: 44350500 448.709 201.185 -156.573 40.882 174.997 -217.627 58.9005 -145.188 188.186 PRESSAVG: 44350500 -27.3897 -24.5147 14.1393 -24.5147 53.876 49.5612 14.1393 49.5612 -21.7629 GPRESSAVG: 44350500 -28.2492 -23.3797 11.9498 -25.4739 52.8787 50.0237 15.1708 49.8407 -22.7351 TIMING: 44350500 CPU: 52534.5, 0.00924723/step Wall: 52534.5, 0.00924723/step, 14.5117 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44350500 1871.4245 10399.4979 6840.1121 110.4212 -81635.2207 949.9112 0.0000 0.0000 24300.3680 -37163.4859 308.8122 -61463.8539 -36984.9588 310.6505 271.8625 270.6304 349018.5046 1.5745 0.6314 PRESSURE: 44351000 106.026 433.414 -518.138 433.414 171.951 5.21628 -518.138 5.21628 -366.397 GPRESSURE: 44351000 218.857 232.03 -418.796 349.235 193.384 -159.786 -548.118 180.838 -457.13 PRESSAVG: 44351000 -20.4158 -8.90957 12.9466 -8.90957 49.983 40.8855 12.9466 40.8855 -6.37714 GPRESSAVG: 44351000 -19.5624 -8.63525 12.9493 -6.88438 47.2953 40.2703 13.515 40.7256 -5.85842 TIMING: 44351000 CPU: 52539.2, 0.00922389/step Wall: 52539.2, 0.00922389/step, 14.4738 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44351000 1909.2164 10398.2170 6885.0157 82.8878 -81846.1371 761.4459 0.0000 0.0000 24538.0027 -37271.3517 311.8321 -61809.3544 -37087.2538 309.2954 -29.4732 -14.9630 349474.4795 7.7300 7.2915 LDB: ============= START OF LOAD BALANCING ============== 52544.4 LDB: ============== END OF LOAD BALANCING =============== 52544.4 LDB: =============== DONE WITH MIGRATION ================ 52544.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52544.7 LDB: Largest compute 3083 load 0.044317 is 13.5% of average load 0.328047 LDB: Average compute 0.011173 is 3.4% of average load 0.328047 LDB: TIME 52544.8 LOAD: AVG 0.328047 MAX 0.351929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52544.8 LOAD: AVG 0.328047 MAX 0.351929 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52544.8 LOAD: AVG 0.328047 MAX 0.345654 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52544.8 LDB: =============== DONE WITH MIGRATION ================ 52544.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44351500 188.429 -4.63906 -63.8516 -4.63906 -150.867 -217.447 -63.8516 -217.447 463.384 GPRESSURE: 44351500 125.028 -93.5818 33.6692 -42.9927 -84.0664 -230.628 23.5381 -303.119 542.99 PRESSAVG: 44351500 30.9195 -57.166 -83.7588 -57.166 -37.9713 40.948 -83.7588 40.948 13.78 GPRESSAVG: 44351500 30.8113 -57.4775 -84.8306 -57.9796 -36.8315 40.7877 -85.6316 38.7287 15.05 TIMING: 44351500 CPU: 52543.8, 0.00923631/step Wall: 52543.8, 0.00923631/step, 14.492 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44351500 1859.1430 10546.3306 6871.4092 87.4334 -81525.9015 579.2319 0.0000 0.0000 24384.3526 -37198.0008 309.8795 -61582.3534 -37021.9902 310.3927 166.9819 194.6508 349632.4441 2.2427 3.0099 PRESSURE: 44352000 -17.5799 167.175 -133.467 167.175 68.6659 29.3135 -133.467 29.3135 -183.608 GPRESSURE: 44352000 -79.2621 129.375 -36.6897 214.879 100.791 115.985 -154.745 17.5816 -70.5697 PRESSAVG: 44352000 28.9361 -78.5122 8.41012 -78.5122 5.51255 -20.7544 8.41012 -20.7544 8.42493 GPRESSAVG: 44352000 29.1368 -79.1414 9.89592 -79.3995 4.10945 -21.7395 6.00405 -21.653 6.78404 TIMING: 44352000 CPU: 52548.4, 0.00920905/step Wall: 52548.4, 0.00920905/step, 14.448 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44352000 1882.7613 10398.5436 6797.2394 95.1186 -81285.8627 534.6707 0.0000 0.0000 24569.6914 -37007.8377 312.2348 -61577.5292 -36823.9440 311.0145 -44.1739 -16.3470 349279.7073 14.2912 13.3434 PRESSURE: 44352500 125.668 -308.888 27.4938 -308.888 -490.821 93.7455 27.4938 93.7455 -609.137 GPRESSURE: 44352500 131.513 -350.18 -101.936 -362.33 -469.632 65.2858 -4.19357 -14.0534 -584.057 PRESSAVG: 44352500 59.9453 -30.2978 -27.7202 -30.2978 -0.982264 1.26701 -27.7202 1.26701 37.6207 GPRESSAVG: 44352500 60.4919 -31.9749 -28.5364 -27.9687 -1.06413 1.49597 -26.0827 3.12074 37.6847 TIMING: 44352500 CPU: 52553, 0.00919007/step Wall: 52553, 0.00919007/step, 14.4169 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44352500 1968.5564 10388.6328 6833.3393 106.2052 -81073.0905 346.6507 0.0000 0.0000 24277.6189 -37152.0872 308.5231 -61429.7061 -36979.2252 309.9336 -324.7631 -307.3918 350237.4125 32.1946 32.3708 LDB: ============= START OF LOAD BALANCING ============== 52559.1 LDB: ============== END OF LOAD BALANCING =============== 52559.1 LDB: =============== DONE WITH MIGRATION ================ 52559.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52559.5 LDB: Largest compute 3084 load 0.044849 is 13.6% of average load 0.330327 LDB: Average compute 0.011241 is 3.4% of average load 0.330327 LDB: TIME 52559.5 LOAD: AVG 0.330327 MAX 0.358224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52559.5 LOAD: AVG 0.330327 MAX 0.358224 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52559.5 LOAD: AVG 0.330327 MAX 0.348216 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52559.5 LDB: =============== DONE WITH MIGRATION ================ 52559.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44353000 -453.955 135.032 -125.033 135.032 -250.074 139.109 -125.033 139.109 -599.21 GPRESSURE: 44353000 -395.992 275.307 -73.151 -93.027 -146.184 189.849 67.5036 106.661 -643.075 PRESSAVG: 44353000 -13.9341 -18.6473 39.3302 -18.6473 25.7124 1.60067 39.3302 1.60067 12.3836 GPRESSAVG: 44353000 -12.5094 -18.6561 40.6415 -21.0694 27.7193 1.85696 38.4397 1.42252 12.7888 TIMING: 44353000 CPU: 52557.6, 0.00922157/step Wall: 52557.6, 0.00922157/step, 14.4651 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44353000 1908.8823 10415.2603 6857.1195 82.1629 -81101.3083 376.2999 0.0000 0.0000 24416.8262 -37044.7572 310.2922 -61461.5834 -36873.9113 310.1870 -434.4131 -395.0837 350057.2285 8.0540 9.3329 PRESSURE: 44353500 -692.669 -301.766 180.962 -301.766 100.983 100.154 180.962 100.154 242.276 GPRESSURE: 44353500 -695.548 -244.863 253.755 -279.84 281.208 125.517 197.745 186.089 138.54 PRESSAVG: 44353500 -108.588 -62.0906 3.41732 -62.0906 70.7563 -12.9746 3.41732 -12.9746 17.2525 GPRESSAVG: 44353500 -111.077 -62.4475 3.25818 -64.2222 71.3985 -13.7114 2.52127 -13.1755 16.1916 TIMING: 44353500 CPU: 52562.2, 0.00929909/step Wall: 52562.2, 0.00929909/step, 14.5854 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44353500 1874.3882 10399.6800 6798.6843 99.3450 -81291.3687 540.9854 0.0000 0.0000 24134.5095 -37443.7764 306.7045 -61578.2859 -37259.3461 309.7959 -116.4702 -91.9332 349939.9552 -6.8598 -7.8290 PRESSURE: 44354000 -166.074 -222.997 -397.548 -222.997 254.063 79.3487 -397.548 79.3487 52.5011 GPRESSURE: 44354000 -54.8108 -303.388 -330.94 -14.9559 276.35 126.015 -488.573 155.484 -17.6399 PRESSAVG: 44354000 -40.7261 20.0115 14.9065 20.0115 58.8296 3.62625 14.9065 3.62625 11.4373 GPRESSAVG: 44354000 -41.4016 18.3265 13.9855 18.1897 58.0071 3.79606 18.0559 3.24 12.5217 TIMING: 44354000 CPU: 52566.9, 0.00936124/step Wall: 52566.9, 0.00936124/step, 14.6815 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44354000 1895.7951 10368.1888 6861.5805 104.2987 -81559.0666 634.2813 0.0000 0.0000 24183.2748 -37511.6474 307.3242 -61694.9222 -37338.5883 309.1138 46.8301 67.9666 349432.9283 9.8469 9.7091 PRESSURE: 44354500 -517.36 260.518 -276.364 260.518 82.5258 280.002 -276.364 280.002 326.448 GPRESSURE: 44354500 -469.034 404.846 -297.801 85.5564 65.7843 28.0761 -144.794 406.836 330.259 PRESSAVG: 44354500 -39.492 6.27772 -28.8771 6.27772 -8.39735 -2.99371 -28.8771 -2.99371 -15.1459 GPRESSAVG: 44354500 -37.2483 7.6251 -28.0584 5.7548 -9.74962 -2.92766 -27.4161 -0.793047 -16.4441 TIMING: 44354500 CPU: 52571.5, 0.00924563/step Wall: 52571.5, 0.00924563/step, 14.4989 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44354500 1932.6052 10488.5383 6793.8579 81.8928 -81441.5748 610.8174 0.0000 0.0000 24348.4903 -37185.3729 309.4238 -61533.8632 -37011.7623 309.3654 -36.1286 -24.3304 349680.2216 -21.0118 -21.1474 LDB: ============= START OF LOAD BALANCING ============== 52574 LDB: ============== END OF LOAD BALANCING =============== 52574 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52574 LDB: ============= START OF LOAD BALANCING ============== 52574.4 LDB: Largest compute 3084 load 0.050322 is 15.3% of average load 0.328843 LDB: Average compute 0.011234 is 3.4% of average load 0.328843 LDB: TIME 52574.4 LOAD: AVG 0.328843 MAX 0.355391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52574.4 LOAD: AVG 0.328843 MAX 0.355391 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52574.4 LOAD: AVG 0.328843 MAX 0.346683 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52574.4 LDB: =============== DONE WITH MIGRATION ================ 52574.4 Info: useSync: 1 useProxySync: 0 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 466.185 164.33 121.357 164.33 636.357 143.933 121.357 143.933 -119.127 GPRESSURE: 44355000 419.895 -17.6489 152.869 243.915 619.117 321.208 -118.595 182.264 -6.12646 PRESSAVG: 44355000 0.210418 2.15367 11.0742 2.15367 16.0204 38.5276 11.0742 38.5276 -5.04846 GPRESSAVG: 44355000 -1.22414 1.44541 8.52549 2.59204 16.617 38.5258 13.284 38.1143 -4.39024 TIMING: 44355000 CPU: 52576.2, 0.00933117/step Wall: 52576.2, 0.00933117/step, 14.6318 hours remaining, 3913.921875 MB of memory 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 1920.2348 10531.6286 6891.7189 85.2170 -81531.0019 678.6733 0.0000 0.0000 24554.4352 -36869.0941 312.0410 -61423.5293 -36685.8101 310.7848 327.8050 344.2951 348576.3359 3.7275 3.6675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44355000 PRESSURE: 44355500 -125.176 -8.19666 233.735 -8.19666 26.4386 40.1984 233.735 40.1984 -588.977 GPRESSURE: 44355500 -130.07 -208.831 194.39 95.9803 -5.26702 -120.253 11.552 44.3861 -434.132 PRESSAVG: 44355500 -58.6511 -15.2153 -22.0508 -15.2153 45.0993 1.61003 -22.0508 1.61003 1.76453 GPRESSAVG: 44355500 -59.8791 -17.4492 -20.3744 -14.0216 45.0565 1.64591 -24.0088 1.5325 2.97394 TIMING: 44355500 CPU: 52580.8, 0.00925954/step Wall: 52580.8, 0.00925954/step, 14.5182 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44355500 1929.8336 10516.6102 6883.1743 91.2608 -81431.9559 622.0561 0.0000 0.0000 24323.6142 -37065.4068 309.1077 -61389.0210 -36885.4799 311.7442 -229.2381 -189.8230 350144.6319 -3.9291 -3.9496 PRESSURE: 44356000 -320.69 54.4788 -16.4768 54.4788 557.13 -151.59 -16.4768 -151.59 -92.0116 GPRESSURE: 44356000 -197.493 134.873 -127.768 114.654 474.522 -135.302 34.6074 -67.1249 -108.879 PRESSAVG: 44356000 -70.5566 -62.0921 47.8048 -62.0921 75.8271 -20.0758 47.8048 -20.0758 -4.82146 GPRESSAVG: 44356000 -71.0743 -62.4295 45.1787 -60.7985 76.2758 -19.7968 48.8396 -19.3658 -6.11335 TIMING: 44356000 CPU: 52585.5, 0.00925867/step Wall: 52585.5, 0.00925866/step, 14.5155 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44356000 1888.9641 10414.2865 6848.4887 91.9194 -81578.3378 717.1257 0.0000 0.0000 24430.1015 -37187.4519 310.4609 -61617.5534 -37003.8467 310.2236 48.1429 56.0500 350518.6394 0.1497 -0.3040 LDB: ============= START OF LOAD BALANCING ============== 52588.8 LDB: ============== END OF LOAD BALANCING =============== 52588.8 LDB: =============== DONE WITH MIGRATION ================ 52588.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52589.2 LDB: Largest compute 1084 load 0.044890 is 13.7% of average load 0.327922 LDB: Average compute 0.011199 is 3.4% of average load 0.327922 LDB: TIME 52589.2 LOAD: AVG 0.327922 MAX 0.351871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52589.2 LOAD: AVG 0.327922 MAX 0.351871 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52589.2 LOAD: AVG 0.327922 MAX 0.345679 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52589.2 LDB: =============== DONE WITH MIGRATION ================ 52589.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44356500 236.113 -179.739 327.87 -179.739 -13.2941 -104.58 327.87 -104.58 94.4215 GPRESSURE: 44356500 302.556 -37.1581 352.63 -190.344 -94.7249 -148.099 381.369 180.474 135.959 PRESSAVG: 44356500 -7.32453 7.53744 48.5322 7.53744 -2.88472 19.9272 48.5322 19.9272 -1.68993 GPRESSAVG: 44356500 -10.2311 7.76391 52.2059 7.83513 -1.71344 20.2402 46.6114 18.3817 -0.726884 TIMING: 44356500 CPU: 52590.1, 0.00929713/step Wall: 52590.1, 0.00929713/step, 14.5745 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44356500 1886.9706 10499.7617 6866.0945 91.4167 -81367.2472 511.1859 0.0000 0.0000 24434.9748 -37076.8431 310.5228 -61511.8179 -36901.4018 309.9936 105.7467 114.5966 349569.6033 -3.9664 -4.2238 PRESSURE: 44357000 -302.28 -63.6953 -3.35278 -63.6953 -392.697 298.175 -3.35278 298.175 356.386 GPRESSURE: 44357000 -358.514 -19.0797 29.7928 -104.745 -308.922 357.422 17.5679 210.321 374.891 PRESSAVG: 44357000 -54.9408 -3.64443 5.01577 -3.64443 36.3637 15.0592 5.01577 15.0592 6.37488 GPRESSAVG: 44357000 -55.3094 -1.84494 5.91868 -4.58382 37.4596 14.0935 7.90155 15.4956 5.13539 TIMING: 44357000 CPU: 52594.7, 0.00926432/step Wall: 52594.7, 0.00926432/step, 14.5218 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44357000 1875.6952 10495.0697 6878.4582 87.2039 -81333.6745 685.6169 0.0000 0.0000 24503.0861 -36808.5445 311.3884 -61311.6306 -36633.9095 310.6855 -112.8636 -97.5148 349328.8384 -4.0674 -4.2381 PRESSURE: 44357500 -200.75 317.659 -10.7749 317.659 690.57 -139.623 -10.7749 -139.623 -278.005 GPRESSURE: 44357500 -186.305 336.241 1.20191 421.825 641.085 16.3901 -99.6407 -215.38 -155.866 PRESSAVG: 44357500 -67.9578 -4.63704 -17.6784 -4.63704 18.4103 38.5589 -17.6784 38.5589 10.6535 GPRESSAVG: 44357500 -67.4015 -6.81159 -18.9914 -3.95644 17.4969 40.0905 -18.9278 38.6779 10.5014 TIMING: 44357500 CPU: 52599.4, 0.00922667/step Wall: 52599.4, 0.00922667/step, 14.4615 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44357500 1849.3216 10350.8266 6839.9161 85.0106 -81367.1925 701.7257 0.0000 0.0000 24347.3512 -37193.0408 309.4093 -61540.3919 -37021.0475 310.6988 70.6051 99.6383 351362.0787 -12.9647 -13.1344 LDB: ============= START OF LOAD BALANCING ============== 52603.7 LDB: ============== END OF LOAD BALANCING =============== 52603.7 LDB: =============== DONE WITH MIGRATION ================ 52603.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52604 LDB: Largest compute 3084 load 0.041965 is 12.8% of average load 0.327454 LDB: Average compute 0.011202 is 3.4% of average load 0.327454 LDB: TIME 52604 LOAD: AVG 0.327454 MAX 0.354259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52604 LOAD: AVG 0.327454 MAX 0.354259 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52604 LOAD: AVG 0.327454 MAX 0.34502 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52604 LDB: =============== DONE WITH MIGRATION ================ 52604 Info: useSync: 1 useProxySync: 0 PRESSURE: 44358000 142.546 -22.8992 460.85 -22.8992 105.581 -66.385 460.85 -66.385 -65.0252 GPRESSURE: 44358000 121.488 35.6332 258.385 -118.105 243.111 -14.0625 276.676 -3.08334 -86.871 PRESSAVG: 44358000 -46.1466 -62.8345 -15.5439 -62.8345 0.77588 13.4357 -15.5439 13.4357 25.2965 GPRESSAVG: 44358000 -45.4703 -63.6249 -15.2037 -63.0055 2.74285 12.7707 -16.7936 14.5041 24.9657 TIMING: 44358000 CPU: 52604, 0.00923242/step Wall: 52604, 0.00923242/step, 14.4693 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44358000 1863.5255 10556.0623 6834.8755 94.8581 -81576.7773 643.6108 0.0000 0.0000 24190.8073 -37393.0377 307.4199 -61583.8450 -37227.9979 308.2578 61.0340 92.5760 350432.1340 -6.6914 -5.9206 PRESSURE: 44358500 -101.788 -82.9272 186.466 -82.9272 -63.3319 -205.588 186.466 -205.588 -854.604 GPRESSURE: 44358500 -115.227 16.1188 394.188 -1.54363 -231.259 -64.6503 -14.5993 -276.586 -553.984 PRESSAVG: 44358500 -50.5702 -52.6996 -47.8132 -52.6996 44.6936 62.1088 -47.8132 62.1088 8.4808 GPRESSAVG: 44358500 -50.3433 -52.2579 -47.9929 -52.4882 44.2813 63.2294 -48.9091 60.5503 10.5623 TIMING: 44358500 CPU: 52608.6, 0.00926389/step Wall: 52608.6, 0.00926389/step, 14.5173 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44358500 1898.3199 10410.2505 6842.3358 98.4443 -81352.7262 543.2039 0.0000 0.0000 24205.9944 -37354.1774 307.6129 -61560.1718 -37184.6126 308.0104 -339.9081 -300.1566 350940.3536 0.8681 1.5001 PRESSURE: 44359000 -160.014 139.495 179.678 139.495 185.204 146.679 179.678 146.679 662.219 GPRESSURE: 44359000 -157.45 253.379 222.435 145.603 232.015 99.8714 248.713 226.112 687.61 PRESSAVG: 44359000 -5.34022 -23.8359 20.0456 -23.8359 -10.2635 41.4175 20.0456 41.4175 2.85657 GPRESSAVG: 44359000 -6.15545 -24.371 19.5524 -22.6323 -8.75111 40.1962 24.0342 42.8546 0.185306 TIMING: 44359000 CPU: 52613.2, 0.00926742/step Wall: 52613.2, 0.00926742/step, 14.5215 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44359000 1912.9359 10516.0841 6852.9921 90.5366 -81477.3210 507.0211 0.0000 0.0000 24514.8685 -37082.8826 311.5381 -61597.7511 -36906.3607 310.7402 229.1362 254.0583 349426.0908 -4.2490 -4.9071 LDB: ============= START OF LOAD BALANCING ============== 52618.5 LDB: ============== END OF LOAD BALANCING =============== 52618.5 LDB: =============== DONE WITH MIGRATION ================ 52618.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52618.9 LDB: Largest compute 454 load 0.044474 is 13.5% of average load 0.328778 LDB: Average compute 0.011234 is 3.4% of average load 0.328778 LDB: TIME 52618.9 LOAD: AVG 0.328778 MAX 0.360512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52618.9 LOAD: AVG 0.328778 MAX 0.360512 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52618.9 LOAD: AVG 0.328778 MAX 0.344939 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52618.9 LDB: =============== DONE WITH MIGRATION ================ 52618.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44359500 -103.714 -183.34 -29.9667 -183.34 -242.297 -121.477 -29.9667 -121.477 236.056 GPRESSURE: 44359500 -149.618 -73.5784 -39.0818 -120.77 -254.048 -69.5502 -2.69752 -102.091 309.149 PRESSAVG: 44359500 -93.0463 8.69079 8.27948 8.69079 51.7438 -35.1191 8.27948 -35.1191 42.109 GPRESSAVG: 44359500 -94.2097 10.2288 9.76423 7.85157 50.0621 -32.2965 9.94261 -36.6772 42.4606 TIMING: 44359500 CPU: 52617.9, 0.00933902/step Wall: 52617.9, 0.00933902/step, 14.6324 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44359500 1880.6973 10404.4275 6808.9078 91.3818 -81659.6991 729.3085 0.0000 0.0000 24481.4817 -37263.4944 311.1139 -61744.9762 -37093.7356 310.3553 -36.6516 -31.5055 347808.4754 0.2689 -0.5624 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 -75.7118 -224.232 22.2922 -224.232 289.684 -502.278 22.2922 -502.278 151.903 GPRESSURE: 44360000 142.34 -128.1 11.0436 -302.637 256.819 -387.689 88.4576 -446.06 -34.1092 PRESSAVG: 44360000 -24.8053 47.5307 6.5192 47.5307 3.19037 56.4202 6.5192 56.4202 8.56649 GPRESSAVG: 44360000 -25.514 46.4976 6.54087 47.7085 3.67118 55.6276 5.24575 57.2177 8.50231 TIMING: 44360000 CPU: 52622.5, 0.00926694/step Wall: 52622.5, 0.00926694/step, 14.5182 hours remaining, 3913.921875 MB of memory 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 1880.0507 10273.5369 6755.5129 80.4632 -81340.9375 550.3137 0.0000 0.0000 24234.6297 -37566.4302 307.9768 -61801.0599 -37383.4902 308.7234 121.9582 121.6831 348867.9102 -4.3495 -4.4468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44360000 PRESSURE: 44360500 -117.66 -5.95526 -386.058 -5.95526 -351.692 30.5342 -386.058 30.5342 -79.5594 GPRESSURE: 44360500 23.482 191.832 -103.794 -73.3153 -152.879 147.128 -387.004 187.88 -278.685 PRESSAVG: 44360500 -12.5946 -18.3994 -2.30243 -18.3994 -13.816 12.1816 -2.30243 12.1816 -20.8252 GPRESSAVG: 44360500 -11.5196 -17.0512 -0.172041 -17.7446 -15.4709 10.8051 -1.6499 12.6775 -19.5419 TIMING: 44360500 CPU: 52627.2, 0.00925578/step Wall: 52627.2, 0.00925578/step, 14.4994 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44360500 1892.0375 10367.0743 6851.5546 93.1917 -82018.0187 978.5901 0.0000 0.0000 24308.8558 -37526.7146 308.9201 -61835.5704 -37362.2264 308.4311 -182.9707 -136.0274 349467.5872 -15.7453 -15.5108 LDB: ============= START OF LOAD BALANCING ============== 52633.3 LDB: ============== END OF LOAD BALANCING =============== 52633.3 LDB: =============== DONE WITH MIGRATION ================ 52633.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52633.7 LDB: Largest compute 3084 load 0.045488 is 13.8% of average load 0.329639 LDB: Average compute 0.011261 is 3.4% of average load 0.329639 LDB: TIME 52633.7 LOAD: AVG 0.329639 MAX 0.356634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52633.7 LOAD: AVG 0.329639 MAX 0.356634 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52633.7 LOAD: AVG 0.329639 MAX 0.34744 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52633.7 LDB: =============== DONE WITH MIGRATION ================ 52633.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44361000 -129.951 -147.575 115.641 -147.575 -621.239 -46.5451 115.641 -46.5451 104.155 GPRESSURE: 44361000 -191.454 -97.857 159.254 -193.621 -560.838 -72.6152 228.454 145.729 127.603 PRESSAVG: 44361000 -6.51789 10.0227 20.1136 10.0227 24.5266 -35.6654 20.1136 -35.6654 -1.55676 GPRESSAVG: 44361000 -6.49418 9.85155 18.4611 10.7744 25.5797 -36.2192 22.9471 -34.4906 -2.72865 TIMING: 44361000 CPU: 52631.8, 0.00929693/step Wall: 52631.8, 0.00929693/step, 14.5626 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44361000 1891.2201 10405.4459 6836.4677 80.5914 -81553.2383 495.6912 0.0000 0.0000 24066.0446 -37777.7775 305.8344 -61843.8221 -37601.1213 308.0401 -215.6783 -208.2296 349674.1035 5.4840 5.4523 PRESSURE: 44361500 -6.00174 -104.945 -174.996 -104.945 -412.022 -237.501 -174.996 -237.501 82.9281 GPRESSURE: 44361500 -63.6528 -152.935 -237.303 -143.632 -262.329 -215.248 -224.916 -91.086 26.0661 PRESSAVG: 44361500 50.7974 -5.02836 -55.5026 -5.02836 -84.0747 -0.448607 -55.5026 -0.448607 21.49 GPRESSAVG: 44361500 48.6394 -6.1462 -57.0044 -4.38108 -81.8677 -1.12741 -57.3024 -0.251595 20.5189 TIMING: 44361500 CPU: 52636.5, 0.00930235/step Wall: 52636.5, 0.00930235/step, 14.5698 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44361500 1876.7571 10503.5602 6870.3800 88.5886 -81733.1025 687.8944 0.0000 0.0000 24252.6219 -37453.3004 308.2055 -61705.9222 -37270.1786 308.4076 -111.6987 -99.9718 347454.1296 -3.9291 -4.2364 PRESSURE: 44362000 252.39 -136.872 -150.865 -136.872 11.877 274.962 -150.865 274.962 225.426 GPRESSURE: 44362000 255 73.2519 -212.847 -180.822 71.3547 169.642 -153.154 143.593 177.114 PRESSAVG: 44362000 6.77873 -25.2159 17.5978 -25.2159 19.4732 19.7897 17.5978 19.7897 1.81074 GPRESSAVG: 44362000 6.56624 -26.7224 18.2873 -24.5622 19.4932 20.2824 19.2326 18.4463 0.516255 TIMING: 44362000 CPU: 52641.1, 0.00931349/step Wall: 52641.1, 0.00931349/step, 14.586 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44362000 1894.9056 10652.5057 6794.4413 88.6122 -81964.8341 939.5785 0.0000 0.0000 24297.9879 -37296.8029 308.7820 -61594.7908 -37121.3118 309.9340 163.2310 167.8231 348791.0815 9.3542 8.8586 PRESSURE: 44362500 -384.673 53.1949 92.9926 53.1949 154.146 79.8424 92.9926 79.8424 -463.042 GPRESSURE: 44362500 -176.967 -86.4748 23.3953 271.097 48.6781 -61.0966 151.802 178.359 -516.02 PRESSAVG: 44362500 -87.4962 27.98 -4.22955 27.98 60.0567 54.4614 -4.22955 54.4614 -6.70256 GPRESSAVG: 44362500 -87.138 27.3124 -4.21075 28.7162 60.047 51.9532 -6.74954 54.3104 -7.29001 TIMING: 44362500 CPU: 52645.8, 0.00929107/step Wall: 52645.8, 0.00929107/step, 14.5496 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44362500 1928.2228 10505.0366 6841.5653 84.9366 -81839.7107 744.4010 0.0000 0.0000 24462.8793 -37272.6691 310.8775 -61735.5483 -37088.4452 310.1810 -231.1895 -214.7694 348568.7880 -11.3807 -11.4603 LDB: ============= START OF LOAD BALANCING ============== 52648.2 LDB: ============== END OF LOAD BALANCING =============== 52648.2 LDB: =============== DONE WITH MIGRATION ================ 52648.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52648.6 LDB: Largest compute 454 load 0.044241 is 13.4% of average load 0.329645 LDB: Average compute 0.011273 is 3.4% of average load 0.329645 LDB: TIME 52648.6 LOAD: AVG 0.329645 MAX 0.356557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52648.6 LOAD: AVG 0.329645 MAX 0.356557 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52648.6 LOAD: AVG 0.329645 MAX 0.347499 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52648.6 LDB: =============== DONE WITH MIGRATION ================ 52648.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44363000 -743.506 66.9904 119.283 66.9904 -435.33 3.15165 119.283 3.15165 -198.986 GPRESSURE: 44363000 -630.923 89.3112 114.639 148.396 -531.702 14.6586 48.7598 -39.4556 -175.221 PRESSAVG: 44363000 -37.5244 -25.1803 8.14022 -25.1803 -3.1902 -3.87859 8.14022 -3.87859 -10.8237 GPRESSAVG: 44363000 -37.5085 -23.1457 7.07439 -25.4604 -3.36688 -1.56134 8.21235 -4.73414 -12.4292 TIMING: 44363000 CPU: 52650.4, 0.00931204/step Wall: 52650.4, 0.00931204/step, 14.5811 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44363000 1950.4135 10634.2009 6868.8463 98.8700 -81597.7057 629.3359 0.0000 0.0000 24486.8439 -36929.1952 311.1820 -61416.0391 -36750.7010 311.0230 -459.2739 -445.9486 349002.8490 -17.1795 -17.7682 PRESSURE: 44363500 201.223 -0.315507 60.8287 -0.315507 127.219 276.216 60.8287 276.216 137.248 GPRESSURE: 44363500 251.056 -32.0123 103.299 88.7859 85.23 94.626 22.1298 133.79 252.992 PRESSAVG: 44363500 -9.5618 -48.8521 -33.107 -48.8521 12.4867 33.0331 -33.107 33.0331 15.1184 GPRESSAVG: 44363500 -7.93564 -48.1009 -31.8633 -50.8977 11.9064 30.6165 -34.6944 34.3737 13.9234 TIMING: 44363500 CPU: 52655, 0.00925227/step Wall: 52655, 0.00925227/step, 14.4862 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44363500 1918.5003 10454.4400 6895.9204 96.9805 -81597.7355 633.9436 0.0000 0.0000 24578.2562 -37019.6946 312.3437 -61597.9507 -36842.9552 311.2659 155.2300 196.4261 348555.8630 6.0144 5.9647 PRESSURE: 44364000 86.5356 79.015 -6.7629 79.015 149.83 -69.9367 -6.7629 -69.9367 -104.971 GPRESSURE: 44364000 106.909 229.254 32.3 89.487 180.285 34.1892 48.5491 -32.634 -163.824 PRESSAVG: 44364000 -91.8154 13.7006 2.02499 13.7006 156.272 23.562 2.02499 23.562 17.5525 GPRESSAVG: 44364000 -92.014 13.6178 2.94739 16.373 156.532 22.7471 2.95332 23.4686 19.293 TIMING: 44364000 CPU: 52659.7, 0.00931884/step Wall: 52659.7, 0.00931884/step, 14.5892 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44364000 1874.8745 10560.0959 6865.0355 87.5875 -81351.4870 629.6302 0.0000 0.0000 24157.9614 -37176.3021 307.0025 -61334.2634 -36999.2126 310.2640 43.7982 41.1233 349292.0881 27.3363 27.9369 LDB: ============= START OF LOAD BALANCING ============== 52663.1 LDB: ============== END OF LOAD BALANCING =============== 52663.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52663.1 LDB: ============= START OF LOAD BALANCING ============== 52663.5 LDB: Largest compute 3084 load 0.044726 is 13.6% of average load 0.329343 LDB: Average compute 0.011281 is 3.4% of average load 0.329343 LDB: TIME 52663.5 LOAD: AVG 0.329343 MAX 0.360341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52663.5 LOAD: AVG 0.329343 MAX 0.360341 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52663.5 LOAD: AVG 0.329343 MAX 0.34666 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52663.5 LDB: =============== DONE WITH MIGRATION ================ 52663.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44364500 -266.93 -425.137 -198.63 -425.137 -92.2938 115.378 -198.63 115.378 -309.054 GPRESSURE: 44364500 -347.818 -203.233 -223.2 -460.548 -23.0781 131.037 -28.8272 68.8079 -250.356 PRESSAVG: 44364500 -33.879 -7.10773 -30.4192 -7.10773 33.162 -20.8767 -30.4192 -20.8767 11.4156 GPRESSAVG: 44364500 -32.1166 -6.93273 -30.8059 -7.00118 32.964 -21.5824 -30.5033 -20.6029 9.02032 TIMING: 44364500 CPU: 52664.3, 0.00928008/step Wall: 52664.3, 0.00928008/step, 14.5272 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44364500 1889.7199 10332.7017 6929.4021 95.6556 -81153.9023 514.9994 0.0000 0.0000 24270.1946 -37121.2289 308.4288 -61391.4235 -36940.1891 309.4594 -222.7592 -207.0840 349748.0119 3.5662 3.2892 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 -155.118 344.24 -178.671 344.24 -288.175 452.169 -178.671 452.169 30.544 GPRESSURE: 44365000 -231.061 392.561 -44.7729 236.055 -55.9775 291.162 -292.625 372.873 -135.898 PRESSAVG: 44365000 8.74498 29.9051 -2.63367 29.9051 24.549 9.48991 -2.63367 9.48991 -17.9212 GPRESSAVG: 44365000 8.50354 30.7963 -2.47876 28.3197 23.3404 10.7835 -1.43928 9.63342 -17.7232 TIMING: 44365000 CPU: 52669, 0.00925751/step Wall: 52669, 0.00925751/step, 14.4906 hours remaining, 3913.921875 MB of memory 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 1947.3756 10393.7874 6895.7431 77.2749 -81359.2080 570.2814 0.0000 0.0000 24233.9319 -37240.8136 307.9680 -61474.7456 -37070.0375 308.9058 -137.5828 -140.9789 350536.5699 5.1243 4.7069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44365000 PRESSURE: 44365500 388.187 107.846 -212.423 107.846 -522.675 289.525 -212.423 289.525 -155.766 GPRESSURE: 44365500 262.128 40.8785 -262.93 130.983 -459.448 132.049 -294.719 304.642 -148.334 PRESSAVG: 44365500 -12.4459 40.0539 -48.9457 40.0539 106.719 44.1102 -48.9457 44.1102 20.0073 GPRESSAVG: 44365500 -11.9373 37.8443 -48.7793 41.3772 107.058 43.3718 -48.6052 43.2036 19.5123 TIMING: 44365500 CPU: 52673.6, 0.00927797/step Wall: 52673.6, 0.00927798/step, 14.5213 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44365500 1907.5944 10499.9903 6882.9754 92.6051 -81249.6680 377.2303 0.0000 0.0000 24476.4319 -37012.8406 311.0497 -61489.2725 -36834.1326 309.9415 -96.7513 -115.2181 350167.8924 38.0933 38.2111 LDB: ============= START OF LOAD BALANCING ============== 52677.9 LDB: ============== END OF LOAD BALANCING =============== 52677.9 LDB: =============== DONE WITH MIGRATION ================ 52677.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52678.3 LDB: Largest compute 3084 load 0.043672 is 13.3% of average load 0.328188 LDB: Average compute 0.011220 is 3.4% of average load 0.328188 LDB: TIME 52678.3 LOAD: AVG 0.328188 MAX 0.35121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52678.3 LOAD: AVG 0.328188 MAX 0.35121 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52678.3 LOAD: AVG 0.328188 MAX 0.345555 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52678.3 LDB: =============== DONE WITH MIGRATION ================ 52678.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44366000 412.362 10.1307 62.1337 10.1307 399.25 298.646 62.1337 298.646 194.193 GPRESSURE: 44366000 492.862 41.8015 -81.5144 116.55 359.087 137.722 149.655 229.626 326.945 PRESSAVG: 44366000 -3.06663 -71.7705 -36.5211 -71.7705 58.3247 65.1804 -36.5211 65.1804 15.0357 GPRESSAVG: 44366000 -3.72866 -74.0911 -36.2069 -68.7249 59.4159 67.4826 -38.3001 63.8469 15.5154 TIMING: 44366000 CPU: 52678.3, 0.00927935/step Wall: 52678.3, 0.00927935/step, 14.5222 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44366000 1915.4982 10481.0179 6898.6921 90.2385 -81751.1938 855.6221 0.0000 0.0000 24719.6910 -36790.4342 314.1410 -61510.1251 -36603.3560 311.0376 335.2685 392.9648 349548.2985 23.4312 23.7342 PRESSURE: 44366500 186.334 -73.5143 66.5186 -73.5143 -16.168 -48.9993 66.5186 -48.9993 -442.91 GPRESSURE: 44366500 140.82 -57.4144 4.59742 -38.9079 127.565 -93.9383 -76.3953 -96.4783 -422.146 PRESSAVG: 44366500 30.7016 -31.0868 0.546404 -31.0868 27.5207 26.5657 0.546405 26.5657 -32.8136 GPRESSAVG: 44366500 29.6403 -28.9277 0.944957 -30.7984 29.0499 26.4549 0.0157128 29.7025 -33.4265 TIMING: 44366500 CPU: 52682.9, 0.00923683/step Wall: 52682.9, 0.00923683/step, 14.4543 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44366500 1937.0635 10404.9423 6946.9126 87.4763 -81519.9656 746.1493 0.0000 0.0000 24428.1249 -36969.2967 310.4358 -61397.4215 -36782.3615 311.2027 -90.9148 -51.2537 350104.7634 8.4696 8.4212 PRESSURE: 44367000 726.882 -89.2857 401.459 -89.2857 464.792 -109.788 401.459 -109.788 815.239 GPRESSURE: 44367000 749.148 5.67836 251.576 -100.091 482.998 -25.7762 39.8825 38.3563 802.941 PRESSAVG: 44367000 2.56082 -78.2697 37.3079 -78.2697 -27.2224 13.1836 37.3079 13.1836 14.3583 GPRESSAVG: 44367000 3.66799 -78.9254 36.9654 -80.4191 -26.8751 14.6116 37.5518 12.7061 14.0814 TIMING: 44367000 CPU: 52687.5, 0.00924073/step Wall: 52687.5, 0.00924073/step, 14.4592 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44367000 1824.9188 10460.2038 6869.5392 85.8199 -81734.6142 962.5654 0.0000 0.0000 24223.7018 -37307.8651 307.8380 -61531.5670 -37135.0992 310.6279 668.9708 678.3622 348713.9131 -3.4344 -3.0419 LDB: ============= START OF LOAD BALANCING ============== 52692.7 LDB: ============== END OF LOAD BALANCING =============== 52692.7 LDB: =============== DONE WITH MIGRATION ================ 52692.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52693.1 LDB: Largest compute 3083 load 0.045065 is 13.6% of average load 0.330226 LDB: Average compute 0.011257 is 3.4% of average load 0.330226 LDB: TIME 52693.1 LOAD: AVG 0.330226 MAX 0.355347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52693.1 LOAD: AVG 0.330226 MAX 0.355347 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52693.1 LOAD: AVG 0.330226 MAX 0.34794 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52693.1 LDB: =============== DONE WITH MIGRATION ================ 52693.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44367500 -151.079 125.341 606.318 125.341 -181.822 381.815 606.318 381.815 -149.398 GPRESSURE: 44367500 -188.137 64.2897 415.937 -17.9981 -230.178 341.847 483.599 368.247 -32.3416 PRESSAVG: 44367500 -2.7193 7.95343 4.29515 7.95343 39.2084 54.1975 4.29515 54.1975 -8.71649 GPRESSAVG: 44367500 -3.95102 7.43838 3.28692 7.6922 39.5231 54.0354 5.58998 54.8123 -8.74454 TIMING: 44367500 CPU: 52692.2, 0.00933253/step Wall: 52692.2, 0.00933253/step, 14.6015 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44367500 1857.8106 10461.0890 6941.9349 91.6020 -81344.9651 424.4290 0.0000 0.0000 24240.5049 -37327.5947 308.0515 -61568.0996 -37141.6195 309.4897 -160.7664 -150.2188 350544.4479 9.2575 8.9425 PRESSURE: 44368000 65.7652 179.508 71.1835 179.508 137.934 19.3865 71.1835 19.3865 -472.461 GPRESSURE: 44368000 135.995 141.584 64.2674 141.735 70.2175 88.8843 107.575 -100.094 -406.064 PRESSAVG: 44368000 -31.1621 19.9051 3.48958 19.9051 56.1601 -3.21115 3.48958 -3.21115 -1.21616 GPRESSAVG: 44368000 -34.4527 18.5234 3.43266 22.9161 57.8038 -2.0746 3.2067 -4.83842 -2.56065 TIMING: 44368000 CPU: 52696.8, 0.00929207/step Wall: 52696.8, 0.00929207/step, 14.5369 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44368000 1913.9128 10437.2261 6871.6474 81.6599 -81842.4680 700.6034 0.0000 0.0000 24562.2875 -37275.1309 312.1407 -61837.4184 -37102.9360 309.0082 -89.5874 -66.6172 348469.7060 7.9273 6.9301 PRESSURE: 44368500 -377.866 -124.404 200.87 -124.404 105.848 168.916 200.87 168.916 -605.694 GPRESSURE: 44368500 -233.822 -106.054 159.871 -124.108 53.9957 237.68 205.592 168.502 -513.031 PRESSAVG: 44368500 -28.8062 0.521219 -9.62319 0.521219 26.7243 6.06526 -9.62319 6.06526 6.16189 GPRESSAVG: 44368500 -29.1552 -0.230402 -6.82053 0.614165 25.1256 5.88483 -10.7507 9.44781 7.24748 TIMING: 44368500 CPU: 52701.4, 0.00926803/step Wall: 52701.4, 0.00926803/step, 14.498 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44368500 1911.3749 10368.4202 6887.6907 89.0308 -81620.3883 654.9929 0.0000 0.0000 24324.2443 -37384.6345 309.1157 -61708.8788 -37210.1857 309.8820 -292.5704 -230.9526 348619.3556 1.3600 1.0726 LDB: ============= START OF LOAD BALANCING ============== 52707.6 LDB: ============== END OF LOAD BALANCING =============== 52707.6 LDB: =============== DONE WITH MIGRATION ================ 52707.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52708 LDB: Largest compute 3083 load 0.043782 is 13.3% of average load 0.328517 LDB: Average compute 0.011215 is 3.4% of average load 0.328517 LDB: TIME 52708 LOAD: AVG 0.328517 MAX 0.35432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52708 LOAD: AVG 0.328517 MAX 0.35432 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52708 LOAD: AVG 0.328517 MAX 0.346362 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52708 LDB: =============== DONE WITH MIGRATION ================ 52708 Info: useSync: 1 useProxySync: 0 PRESSURE: 44369000 9.54902 -14.931 429.024 -14.931 436.1 -284.147 429.024 -284.147 -378.147 GPRESSURE: 44369000 97.7428 -113.376 298.955 110.37 479.666 -318.856 561.662 -244.869 -453.959 PRESSAVG: 44369000 -19.1661 -35.2836 -18.3079 -35.2836 -8.96746 13.3636 -18.3079 13.3636 9.48224 GPRESSAVG: 44369000 -21.1925 -38.7493 -16.5192 -34.348 -9.661 12.2541 -17.7178 13.2219 10.0323 TIMING: 44369000 CPU: 52706.1, 0.009291/step Wall: 52706.1, 0.00929101/step, 14.5327 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44369000 1878.9511 10324.7041 6911.9576 77.1958 -81519.1533 733.6935 0.0000 0.0000 24429.0056 -37163.6455 310.4470 -61592.6511 -36982.8923 309.5945 22.5009 41.1499 350934.3977 -6.2171 -6.9404 PRESSURE: 44369500 -596.346 185.833 237.344 185.833 -147.427 179.671 237.344 179.671 -297.883 GPRESSURE: 44369500 -684.791 77.6252 -41.7156 80.2046 -164.961 153.206 320.063 93.0902 -94.5274 PRESSAVG: 44369500 17.4763 -23.0084 44.6501 -23.0084 -29.3355 -12.6343 44.6501 -12.6343 7.43331 GPRESSAVG: 44369500 19.366 -22.7291 44.0022 -22.1932 -29.6298 -13.3978 45.0663 -12.349 8.172 TIMING: 44369500 CPU: 52710.7, 0.0092964/step Wall: 52710.7, 0.0092964/step, 14.5398 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44369500 1916.8276 10550.8868 6884.5406 81.8642 -81371.0091 491.8473 0.0000 0.0000 24345.3978 -37099.6447 309.3845 -61445.0425 -36924.2920 310.2612 -347.2186 -314.7596 347926.8321 -1.4753 -0.6973 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 -6.85219 161.263 -332.101 161.263 133.732 229.94 -332.101 229.94 -59.1703 GPRESSURE: 44370000 42.5594 40.9803 -397.782 64.3157 -27.4073 177.312 -438.138 240.85 9.05236 PRESSAVG: 44370000 45.9565 -6.26963 -4.39853 -6.26963 -8.25706 -0.793994 -4.39853 -0.793994 21.8253 GPRESSAVG: 44370000 48.7896 -6.71674 -4.43142 -4.9654 -10.1449 -1.96308 -3.84818 -2.53646 22.4374 TIMING: 44370000 CPU: 52715.4, 0.00931035/step Wall: 52715.4, 0.00931035/step, 14.5603 hours remaining, 3913.921875 MB of memory 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 1927.7182 10606.9304 6876.3994 84.6606 -81786.6319 613.9960 0.0000 0.0000 24421.8623 -37255.0650 310.3562 -61676.9273 -37069.4496 311.7833 22.5698 8.0681 348517.5234 19.8416 20.3607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44370000 PRESSURE: 44370500 -261.298 175.475 178.465 175.475 331.754 104.803 178.465 104.803 550.876 GPRESSURE: 44370500 -112.304 -119.236 183.629 22.2027 435.045 126.433 149.195 80.5465 371.794 PRESSAVG: 44370500 15.1091 -63.3828 -12.5943 -63.3828 23.4423 -2.47169 -12.5943 -2.47169 -8.66631 GPRESSAVG: 44370500 14.9162 -62.5067 -13.7826 -63.5202 24.1897 -1.6597 -13.2576 -2.04016 -10.6273 TIMING: 44370500 CPU: 52720, 0.00926982/step Wall: 52720, 0.00926982/step, 14.4957 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44370500 1911.8759 10468.9581 6916.7742 78.1392 -81484.0230 503.6309 0.0000 0.0000 24530.0599 -37074.5847 311.7312 -61604.6446 -36890.7758 310.3539 207.1105 231.5117 348882.9359 9.9617 9.4929 LDB: ============= START OF LOAD BALANCING ============== 52722.5 LDB: ============== END OF LOAD BALANCING =============== 52722.5 LDB: =============== DONE WITH MIGRATION ================ 52722.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52722.9 LDB: Largest compute 3084 load 0.043490 is 13.2% of average load 0.328386 LDB: Average compute 0.011251 is 3.4% of average load 0.328386 LDB: TIME 52722.9 LOAD: AVG 0.328386 MAX 0.359286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52722.9 LOAD: AVG 0.328386 MAX 0.359286 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52722.9 LOAD: AVG 0.328386 MAX 0.346034 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52722.9 LDB: =============== DONE WITH MIGRATION ================ 52722.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44371000 -858.228 181.012 80.232 181.012 -500.194 25.9742 80.232 25.9742 -27.872 GPRESSURE: 44371000 -885.698 214.968 103.494 122.354 -357.658 -63.7612 -19.2996 -104.394 -81.6525 PRESSAVG: 44371000 3.01797 6.45267 -5.01351 6.45267 -1.05616 -26.618 -5.01351 -26.618 6.89499 GPRESSAVG: 44371000 3.18144 7.16305 -5.11636 7.35762 -0.21393 -25.6827 -5.69709 -28.5402 6.90664 TIMING: 44371000 CPU: 52724.7, 0.00928225/step Wall: 52724.7, 0.00928225/step, 14.5138 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44371000 1967.4406 10471.2354 6846.5878 81.6232 -81507.1170 501.3811 0.0000 0.0000 24579.1379 -37059.7110 312.3549 -61638.8489 -36885.2851 311.2861 -462.0978 -441.6693 348764.0043 2.9523 3.2914 PRESSURE: 44371500 -505.429 325.725 -172.553 325.725 -345.105 -133.096 -172.553 -133.096 -523.22 GPRESSURE: 44371500 -464.507 382.24 -93.1242 214.699 -330.023 -183.758 -151.179 -260.176 -520.083 PRESSAVG: 44371500 -24.2477 73.3817 47.1791 73.3817 -18.7479 9.61361 47.1791 9.61361 6.07006 GPRESSAVG: 44371500 -24.2686 73.304 48.0508 72.2643 -16.7484 8.68274 46.9452 8.58149 3.95721 TIMING: 44371500 CPU: 52729.3, 0.00933544/step Wall: 52729.3, 0.00933544/step, 14.5957 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44371500 1931.6604 10352.1796 6866.8955 90.2008 -81530.1848 583.5433 0.0000 0.0000 24472.6544 -37233.0507 311.0017 -61705.7052 -37045.5108 309.8033 -457.9181 -438.2044 350120.4362 -12.3085 -12.3533 PRESSURE: 44372000 -298.164 -23.5047 -60.7741 -23.5047 531.102 58.4436 -60.7741 58.4436 468.127 GPRESSURE: 44372000 -65.4602 -44.0537 -73.3553 -6.37273 582.073 37.8142 30.001 -15.8787 309.633 PRESSAVG: 44372000 -83.9453 6.83533 3.5697 6.83533 70.2009 40.2965 3.5697 40.2965 -10.2354 GPRESSAVG: 44372000 -83.8969 5.9881 4.22552 6.9923 69.4084 40.2788 4.14083 41.43 -9.74364 TIMING: 44372000 CPU: 52734, 0.00930839/step Wall: 52734, 0.00930839/step, 14.5521 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44372000 1862.8385 10528.9232 6867.0324 80.7223 -81736.2541 614.0105 0.0000 0.0000 24410.6771 -37372.0503 310.2141 -61782.7274 -37193.9211 309.8242 233.6880 275.4153 349457.9354 -7.9933 -8.0774 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 ============== 52737.8 LDB: Largest compute 3084 load 0.040585 is 12.4% of average load 0.328590 LDB: Average compute 0.011236 is 3.4% of average load 0.328590 LDB: TIME 52737.8 LOAD: AVG 0.32859 MAX 0.356746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52737.8 LOAD: AVG 0.32859 MAX 0.356746 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52737.8 LOAD: AVG 0.32859 MAX 0.346458 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52737.8 LDB: =============== DONE WITH MIGRATION ================ 52737.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44372500 -256.624 -32.2081 298.971 -32.2081 372.85 104.345 298.971 104.345 584.825 GPRESSURE: 44372500 -204.005 -133.768 330.731 -55.2162 376.84 281.126 350.766 30.0242 588.289 PRESSAVG: 44372500 -3.23564 29.1365 67.0291 29.1365 54.6934 -46.7295 67.0291 -46.7295 -17.2366 GPRESSAVG: 44372500 -2.26046 29.0096 66.2488 29.9881 56.0213 -47.3991 66.2971 -47.3797 -14.6574 TIMING: 44372500 CPU: 52738.6, 0.00928955/step Wall: 52738.6, 0.00928954/step, 14.5214 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44372500 1914.5626 10479.5400 6830.1548 97.6330 -81900.5082 786.8779 0.0000 0.0000 24493.5986 -37298.1412 311.2678 -61791.7399 -37125.4155 310.0060 233.6834 253.7081 348964.7437 11.4071 13.0345 PRESSURE: 44373000 11.4803 127.553 -57.3579 127.553 78.1666 -25.8088 -57.3579 -25.8088 560.846 GPRESSURE: 44373000 83.8986 -7.39374 -8.44274 103.545 212.346 -193.073 133.948 -34.1809 408.449 PRESSAVG: 44373000 -57.3411 47.5594 83.0322 47.5594 80.6204 -14.5518 83.0322 -14.5518 -3.19699 GPRESSAVG: 44373000 -57.77 47.4085 83.9578 48.2877 81.8313 -13.2908 83.6571 -12.9879 -2.61203 TIMING: 44373000 CPU: 52743.2, 0.00921075/step Wall: 52743.2, 0.00921075/step, 14.3969 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44373000 1943.4297 10323.0095 6886.5940 89.2730 -81539.2959 622.5381 0.0000 0.0000 24372.2955 -37302.1561 309.7263 -61674.4516 -37118.4377 309.0525 216.8309 234.8977 349547.0724 6.6941 7.1497 PRESSURE: 44373500 -425.621 -179.972 -98.1725 -179.972 282.266 18.0516 -98.1725 18.0516 186.186 GPRESSURE: 44373500 -347.155 -130.479 13.4007 -80.7404 164.206 -157.33 -70.2949 -103.562 255.537 PRESSAVG: 44373500 -14.8226 -6.85735 27.3768 -6.85735 37.229 2.83811 27.3768 2.83811 -0.445209 GPRESSAVG: 44373500 -15.7533 -7.78218 27.858 -5.72678 34.1661 1.0981 29.9709 4.62887 1.40271 TIMING: 44373500 CPU: 52747.9, 0.00929553/step Wall: 52747.9, 0.00929553/step, 14.5281 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44373500 1867.1516 10482.5242 6893.9939 91.2752 -81701.3069 606.5558 0.0000 0.0000 24527.7808 -37232.0253 311.7022 -61759.8061 -37043.8366 310.1047 14.2772 24.1961 349484.9379 7.3204 6.6052 LDB: ============= START OF LOAD BALANCING ============== 52752.2 LDB: ============== END OF LOAD BALANCING =============== 52752.2 LDB: =============== DONE WITH MIGRATION ================ 52752.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52752.6 LDB: Largest compute 1316 load 0.044087 is 13.4% of average load 0.330198 LDB: Average compute 0.011257 is 3.4% of average load 0.330198 LDB: TIME 52752.6 LOAD: AVG 0.330198 MAX 0.352761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52752.6 LOAD: AVG 0.330198 MAX 0.352761 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52752.6 LOAD: AVG 0.330198 MAX 0.34803 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52752.6 LDB: =============== DONE WITH MIGRATION ================ 52752.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44374000 -644.651 96.8515 326.483 96.8515 -383.482 -145.714 326.483 -145.714 -173.155 GPRESSURE: 44374000 -671.857 168.36 193.332 75.0048 -402.475 -175.911 112.226 28.0938 -76.9791 PRESSAVG: 44374000 -0.116202 -8.93922 -10.4678 -8.93922 14.0457 18.9475 -10.4678 18.9475 -1.64851 GPRESSAVG: 44374000 -1.7552 -10.3093 -9.91482 -10.1147 14.9793 18.5472 -8.92502 18.1677 -0.835039 TIMING: 44374000 CPU: 52752.5, 0.00925852/step Wall: 52752.5, 0.00925852/step, 14.469 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44374000 1915.7050 10496.7641 6901.2905 88.9761 -81031.5401 283.9023 0.0000 0.0000 24375.2577 -36969.6443 309.7639 -61344.9020 -36788.2002 310.0475 -400.4297 -383.7704 349590.1146 4.0937 4.1297 PRESSURE: 44374500 -266.416 361.023 -101.556 361.023 -173.092 156.002 -101.556 156.002 263.653 GPRESSURE: 44374500 -299.051 385.253 -191.864 225.271 -80.8269 175.869 -50.989 27.1766 323.548 PRESSAVG: 44374500 -54.5674 24.9989 -8.28845 24.9989 -13.8176 53.3129 -8.28845 53.3129 -2.02691 GPRESSAVG: 44374500 -55.4437 27.6243 -7.50177 23.3378 -13.7644 53.8514 -7.56082 53.4558 -1.87143 TIMING: 44374500 CPU: 52757.1, 0.00920332/step Wall: 52757.1, 0.00920332/step, 14.3815 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44374500 1877.2782 10390.4702 6840.3506 92.4697 -81629.1718 571.1470 0.0000 0.0000 24394.3022 -37463.1539 310.0060 -61857.4561 -37277.9442 309.2079 -58.6183 -18.7764 349597.2574 -23.4706 -23.6932 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 617.193 13.4588 126.314 13.4588 480.885 71.47 126.314 71.47 59.1354 GPRESSURE: 44375000 671.954 113.929 -14.0321 131.342 277.683 122.977 89.24 184.205 255.459 PRESSAVG: 44375000 33.1263 -18.3092 55.0788 -18.3092 -40.7265 9.08266 55.0788 9.08266 -11.4148 GPRESSAVG: 44375000 34.3252 -17.7072 53.7075 -15.0422 -42.1336 9.44661 55.5774 10.0824 -11.8396 TIMING: 44375000 CPU: 52761.8, 0.00929755/step Wall: 52761.8, 0.00929755/step, 14.5274 hours remaining, 3913.921875 MB of memory 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 1872.7143 10512.1332 6872.9771 92.8490 -81491.6176 693.2875 0.0000 0.0000 24226.2527 -37221.4037 307.8704 -61447.6565 -37055.8620 309.0611 385.7379 401.6988 348756.2969 -6.3383 -6.5493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44375000 LDB: ============= START OF LOAD BALANCING ============== 52767 LDB: ============== END OF LOAD BALANCING =============== 52767 LDB: =============== DONE WITH MIGRATION ================ 52767 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52767.4 LDB: Largest compute 3084 load 0.044241 is 13.4% of average load 0.330419 LDB: Average compute 0.011297 is 3.4% of average load 0.330419 LDB: TIME 52767.4 LOAD: AVG 0.330419 MAX 0.356889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52767.4 LOAD: AVG 0.330419 MAX 0.356889 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52767.4 LOAD: AVG 0.330419 MAX 0.348317 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52767.4 LDB: =============== DONE WITH MIGRATION ================ 52767.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44375500 151.008 7.94862 -171.794 7.94862 -268.226 231.577 -171.794 231.577 -164.644 GPRESSURE: 44375500 239.08 89.5526 -183.67 -89.3344 -301.556 166.278 -121.451 106.579 -147.975 PRESSAVG: 44375500 8.20826 -41.8841 -16.4358 -41.8841 -43.0524 21.5974 -16.4358 21.5974 1.22543 GPRESSAVG: 44375500 7.24119 -42.8404 -17.4147 -44.6697 -41.0524 21.4255 -17.0173 21.6997 1.1324 TIMING: 44375500 CPU: 52766.4, 0.00932629/step Wall: 52766.4, 0.00932629/step, 14.571 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44375500 1924.0769 10304.3463 6874.3771 90.0149 -81401.1757 453.0678 0.0000 0.0000 24484.0033 -37271.2894 311.1459 -61755.2928 -37098.6665 309.7246 -93.9542 -70.1500 348547.3591 -11.2062 -10.8929 PRESSURE: 44376000 130.912 -463.191 -133.109 -463.191 457.659 220.72 -133.109 220.72 -204.453 GPRESSURE: 44376000 28.8992 -236.304 -141.064 -251.052 543.22 305.91 27.2472 119.856 -125.058 PRESSAVG: 44376000 -15.7063 -58.4338 19.4171 -58.4338 23.5658 4.80199 19.4171 4.80199 -7.65071 GPRESSAVG: 44376000 -15.63 -55.6546 19.9435 -59.7365 21.7167 4.89502 18.0584 4.40288 -8.16073 TIMING: 44376000 CPU: 52771.1, 0.0092888/step Wall: 52771.1, 0.0092888/step, 14.5112 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44376000 1886.3890 10526.1991 6923.2668 86.1724 -81731.9062 756.7239 0.0000 0.0000 24482.4379 -37070.7170 311.1260 -61553.1549 -36893.3516 310.9801 128.0394 149.0206 349356.4101 0.0696 -0.6913 PRESSURE: 44376500 -130.115 -100.365 4.06649 -100.365 53.2323 292.795 4.06649 292.795 -317.938 GPRESSURE: 44376500 -83.1747 -161.41 32.0632 24.1255 44.981 362.193 86.5824 187.991 -253.938 PRESSAVG: 44376500 -41.6803 1.85027 25.4094 1.85027 -18.1076 -12.3769 25.4094 -12.3769 -13.7153 GPRESSAVG: 44376500 -40.3683 2.88359 27.1819 1.98025 -20.0519 -13.3487 28.2455 -12.6996 -13.6399 TIMING: 44376500 CPU: 52775.7, 0.00928156/step Wall: 52775.7, 0.00928156/step, 14.4986 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44376500 1929.1208 10559.5966 6905.4667 87.8863 -81778.8333 566.9006 0.0000 0.0000 24532.2360 -37197.6262 311.7588 -61729.8622 -37028.1364 310.6735 -131.6069 -97.3771 348836.1442 -24.5010 -24.6867 LDB: ============= START OF LOAD BALANCING ============== 52781.9 LDB: ============== END OF LOAD BALANCING =============== 52781.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52781.9 LDB: ============= START OF LOAD BALANCING ============== 52782.3 LDB: Largest compute 3084 load 0.042270 is 12.8% of average load 0.330497 LDB: Average compute 0.011258 is 3.4% of average load 0.330497 LDB: TIME 52782.3 LOAD: AVG 0.330497 MAX 0.356994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52782.3 LOAD: AVG 0.330497 MAX 0.356994 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52782.3 LOAD: AVG 0.330497 MAX 0.347743 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52782.3 LDB: =============== DONE WITH MIGRATION ================ 52782.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44377000 289.153 13.3167 -370.254 13.3167 618.989 -24.8763 -370.254 -24.8763 461.482 GPRESSURE: 44377000 265.431 -35.774 -598.573 -54.7612 772.405 39.9936 -309.559 91.1933 387.154 PRESSAVG: 44377000 -5.36951 3.84182 23.7664 3.84182 3.68493 9.99015 23.7664 9.99016 -19.6664 GPRESSAVG: 44377000 -6.10939 4.61731 22.7814 5.27218 3.22562 12.024 22.6503 10.8422 -21.1099 TIMING: 44377000 CPU: 52780.4, 0.00930461/step Wall: 52780.4, 0.00930461/step, 14.5333 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44377000 1875.1621 10278.3702 6885.3731 96.7609 -81557.9162 692.1955 0.0000 0.0000 24506.7301 -37223.3243 311.4347 -61730.0544 -37044.0623 309.6587 456.5415 474.9965 347877.6322 -7.1170 -7.9979 PRESSURE: 44377500 87.2774 -205.782 381.461 -205.782 266.941 -159.204 381.461 -159.204 361.424 GPRESSURE: 44377500 34.1356 -84.6329 140.369 -100.31 329.907 41.1754 109.471 -207.448 490.858 PRESSAVG: 44377500 0.875546 0.729547 -9.61614 0.729547 -3.36042 -19.0859 -9.61614 -19.0859 24.6744 GPRESSAVG: 44377500 -1.26351 -3.11485 -10.9442 3.36171 -2.80379 -18.0249 -10.2709 -22.2625 24.8029 TIMING: 44377500 CPU: 52785, 0.00921814/step Wall: 52785, 0.00921814/step, 14.3969 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44377500 1904.1638 10366.8186 6943.7881 96.4531 -81543.6030 650.2313 0.0000 0.0000 24495.0196 -37087.1284 311.2859 -61582.1480 -36908.8568 310.2509 238.5475 284.9667 349395.9376 7.3965 6.9119 PRESSURE: 44378000 353.175 64.4681 175.374 64.4681 -417.05 -223.704 175.374 -223.704 250.636 GPRESSURE: 44378000 411.541 54.3882 224.904 -76.5552 -406.055 -166.517 223.755 -61.5947 230.683 PRESSAVG: 44378000 15.1988 8.84623 -25.6776 8.84623 10.4045 73.2182 -25.6776 73.2182 7.23687 GPRESSAVG: 44378000 14.4138 10.2061 -23.687 7.13677 10.2267 70.1384 -24.7212 76.1408 8.14004 TIMING: 44378000 CPU: 52789.6, 0.00925331/step Wall: 52789.6, 0.00925331/step, 14.4506 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44378000 1897.1563 10578.4859 6781.7265 81.2361 -81295.7463 677.6006 0.0000 0.0000 24648.4087 -36631.1322 313.2352 -61279.5408 -36452.9147 312.6772 62.2540 78.7231 351528.4344 10.9467 10.9269 PRESSURE: 44378500 -234.647 186.119 -371.004 186.119 213.07 32.2859 -371.004 32.2859 135.95 GPRESSURE: 44378500 -188.894 -103.251 -334.817 179.973 153.309 -64.0976 -176.548 24.0356 196.19 PRESSAVG: 44378500 18.8049 -23.212 7.95397 -23.212 -45.7059 18.3714 7.95397 18.3714 6.0065 GPRESSAVG: 44378500 17.3247 -25.4028 6.59085 -21.8139 -43.4013 20.524 10.485 18.4181 6.17824 TIMING: 44378500 CPU: 52794.2, 0.00925265/step Wall: 52794.2, 0.00925265/step, 14.4483 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44378500 1949.6468 10510.3532 6847.7139 94.9880 -81239.9568 432.5679 0.0000 0.0000 24349.3057 -37055.3812 309.4341 -61404.6869 -36879.0348 311.3460 38.1245 53.5349 349338.1900 -6.9648 -6.6328 LDB: ============= START OF LOAD BALANCING ============== 52796.7 LDB: ============== END OF LOAD BALANCING =============== 52796.7 LDB: =============== DONE WITH MIGRATION ================ 52796.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52797.1 LDB: Largest compute 3084 load 0.043898 is 13.3% of average load 0.329108 LDB: Average compute 0.011225 is 3.4% of average load 0.329108 LDB: TIME 52797.1 LOAD: AVG 0.329108 MAX 0.357373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52797.1 LOAD: AVG 0.329108 MAX 0.357373 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52797.1 LOAD: AVG 0.329108 MAX 0.34691 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52797.1 LDB: =============== DONE WITH MIGRATION ================ 52797.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44379000 -388.612 -235.343 -100.334 -235.343 -384.701 -65.3928 -100.334 -65.3928 16.2972 GPRESSURE: 44379000 -370.52 -242.005 -125.51 -298.877 -326.534 -95.3923 -312.708 -239.542 -69.0006 PRESSAVG: 44379000 -42.3816 37.9412 25.4472 37.9412 65.6792 -20.6258 25.4472 -20.6258 -4.56158 GPRESSAVG: 44379000 -42.7478 37.2378 27.115 36.2961 64.592 -21.4262 21.6768 -21.854 -4.93493 TIMING: 44379000 CPU: 52798.9, 0.00933508/step Wall: 52798.9, 0.00933508/step, 14.5757 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44379000 1964.0851 10486.2096 6854.0543 104.0034 -81480.9720 596.8009 0.0000 0.0000 24448.9567 -37026.8620 310.7005 -61475.8187 -36837.1822 311.5242 -252.3386 -255.3514 349191.6487 6.2453 5.6364 PRESSURE: 44379500 473.955 77.5349 193.324 77.5349 336.618 -331.691 193.324 -331.691 -560.671 GPRESSURE: 44379500 625.968 207.206 65.1648 181.373 271.228 -223.243 341.133 -141.255 -589.377 PRESSAVG: 44379500 14.6341 16.7676 1.23064 16.7676 -16.1957 48.8762 1.23064 48.8762 13.9921 GPRESSAVG: 44379500 14.2034 18.4046 0.744691 17.8036 -16.0581 49.1752 3.64254 48.3093 13.3464 TIMING: 44379500 CPU: 52803.5, 0.0092721/step Wall: 52803.5, 0.0092721/step, 14.4761 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44379500 1931.9689 10535.2883 6827.1042 79.1128 -81825.7142 602.0039 0.0000 0.0000 24623.7583 -37226.4777 312.9219 -61850.2360 -37053.7241 311.0758 83.3005 102.6064 347405.6831 4.1435 3.8306 PRESSURE: 44380000 106.425 228.845 -370.791 228.845 -59.589 -60.0648 -370.791 -60.0648 32.8142 GPRESSURE: 44380000 210.648 91.722 -231.704 115.197 -48.0044 -4.49154 -396.519 2.6743 -56.6896 PRESSAVG: 44380000 -8.81014 32.7829 14.6426 32.7829 19.4558 -29.0216 14.6426 -29.0216 -10.9605 GPRESSAVG: 44380000 -9.44873 31.6343 15.9056 34.4498 19.1479 -29.3394 14.9248 -27.7016 -11.6335 TIMING: 44380000 CPU: 52808.2, 0.00926773/step Wall: 52808.2, 0.00926773/step, 14.4679 hours remaining, 3913.921875 MB of memory 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 1926.7147 10323.7140 6844.5278 79.5291 -81796.7118 801.9188 0.0000 0.0000 24442.9658 -37377.3416 310.6244 -61820.3074 -37193.9837 310.7504 26.5500 35.3179 349336.1440 -0.1049 -0.6448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44380000 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 LDB: ============= START OF LOAD BALANCING ============== 52811.6 LDB: ============== END OF LOAD BALANCING =============== 52811.6 LDB: =============== DONE WITH MIGRATION ================ 52811.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52811.9 LDB: Largest compute 666 load 0.045824 is 13.9% of average load 0.329272 LDB: Average compute 0.011248 is 3.4% of average load 0.329272 LDB: TIME 52811.9 LOAD: AVG 0.329272 MAX 0.354652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52811.9 LOAD: AVG 0.329272 MAX 0.354652 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52811.9 LOAD: AVG 0.329272 MAX 0.347014 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52811.9 LDB: =============== DONE WITH MIGRATION ================ 52811.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44380500 -766.134 -35.2472 -209.324 -35.2472 -58.9116 -106.88 -209.324 -106.88 -323.768 GPRESSURE: 44380500 -715.262 -290.368 -167.723 107.235 -61.6871 -190.232 -304.861 -59.7496 -325.441 PRESSAVG: 44380500 -43.8401 33.0379 -46.5562 33.0379 105.566 17.3496 -46.5562 17.3496 1.13166 GPRESSAVG: 44380500 -42.5581 34.9211 -43.3084 33.5935 104.872 18.206 -45.1804 16.7939 2.05879 TIMING: 44380500 CPU: 52812.8, 0.00928796/step Wall: 52812.8, 0.00928796/step, 14.4982 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44380500 1965.1625 10396.8697 6853.0018 93.4177 -81332.3861 438.5928 0.0000 0.0000 24503.4578 -37081.8837 311.3931 -61585.3415 -36907.5934 309.6669 -382.9377 -367.4636 350003.1986 20.9526 21.4577 PRESSURE: 44381000 -270.999 312.737 -111.838 312.737 -200 319.248 -111.838 319.248 -26.4906 GPRESSURE: 44381000 -204.187 143.967 -83.1999 464.376 -123.499 193.496 -334.075 290.969 -123.838 PRESSAVG: 44381000 15.9002 12.0887 -35.3814 12.0887 -29.0853 -45.199 -35.3814 -45.199 -17.4893 GPRESSAVG: 44381000 16.3453 10.5895 -38.4448 14.8782 -27.4927 -46.0897 -36.8614 -45.6061 -19.0817 TIMING: 44381000 CPU: 52817.4, 0.00922791/step Wall: 52817.4, 0.00922791/step, 14.4032 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44381000 1929.6347 10607.3011 6843.2809 82.8025 -81716.4020 604.3872 0.0000 0.0000 24585.5116 -37063.4840 312.4359 -61648.9956 -36881.0561 310.2838 -165.8298 -150.5078 348933.2641 -10.2248 -10.0764 PRESSURE: 44381500 307.426 93.0919 44.2874 93.0919 -116.44 -269.228 44.2874 -269.228 -47.7854 GPRESSURE: 44381500 300.431 222.651 -56.8748 87.6231 -5.78602 -271.057 -136.387 -287.579 -69.2986 PRESSAVG: 44381500 15.175 26.8052 19.9877 26.8052 -40.3599 -32.2396 19.9877 -32.2396 -10.8002 GPRESSAVG: 44381500 15.6847 28.6832 19.2373 27.1711 -41.1275 -31.5752 17.2817 -31.033 -10.8848 TIMING: 44381500 CPU: 52822.1, 0.00927617/step Wall: 52822.1, 0.00927617/step, 14.4773 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44381500 1892.0475 10461.0278 6787.3838 86.2272 -81458.0135 679.4084 0.0000 0.0000 24246.9444 -37304.9743 308.1333 -61551.9187 -37143.4178 310.1390 47.7334 75.1155 349121.8130 -11.9950 -12.1092 LDB: ============= START OF LOAD BALANCING ============== 52826.4 LDB: ============== END OF LOAD BALANCING =============== 52826.4 LDB: =============== DONE WITH MIGRATION ================ 52826.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52826.8 LDB: Largest compute 3084 load 0.043402 is 13.2% of average load 0.328677 LDB: Average compute 0.011192 is 3.4% of average load 0.328677 LDB: TIME 52826.8 LOAD: AVG 0.328677 MAX 0.357218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52826.8 LOAD: AVG 0.328677 MAX 0.357218 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52826.8 LOAD: AVG 0.328677 MAX 0.346161 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52826.8 LDB: =============== DONE WITH MIGRATION ================ 52826.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44382000 330.685 -75.4502 53.1056 -75.4502 105.776 163.806 53.1056 163.806 44.5864 GPRESSURE: 44382000 255.206 -60.6393 -9.71875 -134.446 87.422 -14.7343 149.888 216.449 195.186 PRESSAVG: 44382000 5.14129 38.5874 4.53668 38.5874 -27.8808 14.4581 4.53668 14.4581 -5.71255 GPRESSAVG: 44382000 2.77538 39.7374 4.11275 41.1943 -26.0877 13.4848 6.73119 13.7398 -5.81155 TIMING: 44382000 CPU: 52826.7, 0.00928126/step Wall: 52826.7, 0.00928126/step, 14.4839 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44382000 1855.9715 10402.7040 6880.7892 92.2757 -81535.8909 562.2557 0.0000 0.0000 24600.8086 -37141.0862 312.6303 -61741.8948 -36946.5415 310.6733 160.3492 179.2714 349912.3706 -9.4840 -9.7080 PRESSURE: 44382500 594.474 135.489 20.717 135.489 255.297 193.439 20.717 193.439 -129.972 GPRESSURE: 44382500 600.467 54.4055 76.9691 188.667 153.195 156.636 29.3878 53.9063 -32.7139 PRESSAVG: 44382500 -25.2311 31.9665 -58.1914 31.9665 37.3822 6.06387 -58.1914 6.06387 20.6463 GPRESSAVG: 44382500 -26.2163 32.4838 -60.5647 30.5492 35.3302 7.5956 -58.2651 6.85823 21.4189 TIMING: 44382500 CPU: 52831.3, 0.00926787/step Wall: 52831.3, 0.00926787/step, 14.4617 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44382500 1881.1624 10458.2757 6848.4142 82.9188 -81682.2230 731.8494 0.0000 0.0000 24428.8881 -37250.7143 310.4455 -61679.6024 -37076.6892 311.0956 239.9328 240.3161 348965.9744 10.9324 10.1776 PRESSURE: 44383000 86.3414 6.71886 -40.5699 6.71886 -395.121 -30.5108 -40.5699 -30.5108 -200.003 GPRESSURE: 44383000 28.0965 -31.0443 -104.344 -40.2804 -250.152 -78.7785 24.9991 -157.959 -220.562 PRESSAVG: 44383000 -18.0355 72.1641 7.69373 72.1641 38.9167 -35.8459 7.69373 -35.8459 -17.1067 GPRESSAVG: 44383000 -18.4387 72.0365 7.69992 71.3858 39.2865 -37.9781 8.64006 -38.5285 -16.357 TIMING: 44383000 CPU: 52835.9, 0.00922733/step Wall: 52835.9, 0.00922733/step, 14.3972 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44383000 1893.5302 10357.7916 6892.6890 81.8982 -81428.8395 560.1661 0.0000 0.0000 24286.4590 -37356.3054 308.6355 -61642.7644 -37172.4829 309.9534 -169.5940 -147.5394 349883.1260 1.2582 1.4969 LDB: ============= START OF LOAD BALANCING ============== 52841.2 LDB: ============== END OF LOAD BALANCING =============== 52841.2 LDB: =============== DONE WITH MIGRATION ================ 52841.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52841.6 LDB: Largest compute 3083 load 0.044608 is 13.5% of average load 0.329580 LDB: Average compute 0.011233 is 3.4% of average load 0.329580 LDB: TIME 52841.6 LOAD: AVG 0.32958 MAX 0.354316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52841.6 LOAD: AVG 0.32958 MAX 0.354316 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52841.6 LOAD: AVG 0.32958 MAX 0.347418 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52841.6 LDB: =============== DONE WITH MIGRATION ================ 52841.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44383500 -274.398 -174.731 -94.6215 -174.731 -126.141 -448.999 -94.6215 -448.999 -193.704 GPRESSURE: 44383500 -234.103 -139.656 42.1136 -19.9191 -98.9223 -489.514 -171.497 -388.089 -152.483 PRESSAVG: 44383500 78.8188 52.2177 3.73526 52.2177 -1.79579 -74.1517 3.73526 -74.1517 0.112985 GPRESSAVG: 44383500 80.554 52.2804 3.76027 50.6098 -1.37564 -72.8753 3.24153 -72.7827 -1.25993 TIMING: 44383500 CPU: 52840.6, 0.00929207/step Wall: 52840.6, 0.00929206/step, 14.4969 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44383500 1953.2855 10465.3589 6878.0654 101.5702 -81302.7485 534.5874 0.0000 0.0000 24408.1341 -36961.7469 310.1817 -61369.8810 -36789.8524 309.7872 -198.0810 -161.8362 350855.0445 25.7120 25.9728 PRESSURE: 44384000 244.132 -2.26509 27.4513 -2.26509 577.02 72.836 27.4513 72.836 -243.849 GPRESSURE: 44384000 281.055 -96.6272 66.1938 34.4451 538.24 -28.3751 77.7386 274.693 -159.916 PRESSAVG: 44384000 69.7504 41.2886 73.9991 41.2886 -44.7029 -35.4924 73.9991 -35.4924 -6.73487 GPRESSAVG: 44384000 68.5734 39.4047 74.3442 41.9854 -44.4486 -37.4219 74.4264 -37.4344 -5.0994 TIMING: 44384000 CPU: 52845.2, 0.00926323/step Wall: 52845.2, 0.00926323/step, 14.4506 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44384000 1903.5262 10318.6247 6854.8249 85.6635 -81394.5368 466.8786 0.0000 0.0000 24446.5507 -37318.4683 310.6699 -61765.0189 -37147.1030 310.5024 192.4340 219.7927 349354.1961 6.1042 6.3418 PRESSURE: 44384500 -220.615 300.26 89.5828 300.26 -504.913 -200.754 89.5828 -200.754 248.142 GPRESSURE: 44384500 -99.8923 438.485 327.248 197.944 -426.052 -162.811 -61.0774 -266.386 103.785 PRESSAVG: 44384500 -40.6236 39.9573 -10.2665 39.9573 24.1635 -38.2289 -10.2665 -38.2289 -33.952 GPRESSAVG: 44384500 -41.0959 41.1622 -9.79692 37.3931 23.8713 -37.1334 -12.8373 -37.1469 -32.8789 TIMING: 44384500 CPU: 52849.9, 0.00927766/step Wall: 52849.9, 0.00927766/step, 14.4719 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44384500 1891.0810 10545.3011 6800.1056 90.3341 -81419.3101 451.5478 0.0000 0.0000 24506.9379 -37134.0026 311.4374 -61640.9405 -36958.6997 310.4835 -159.1284 -140.7199 348820.5859 -16.8040 -16.7011 LDB: ============= START OF LOAD BALANCING ============== 52856.1 LDB: ============== END OF LOAD BALANCING =============== 52856.1 LDB: =============== DONE WITH MIGRATION ================ 52856.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52856.4 LDB: Largest compute 3084 load 0.043068 is 13.1% of average load 0.328856 LDB: Average compute 0.011242 is 3.4% of average load 0.328856 LDB: TIME 52856.4 LOAD: AVG 0.328856 MAX 0.354336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52856.4 LOAD: AVG 0.328856 MAX 0.354336 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52856.4 LOAD: AVG 0.328856 MAX 0.346723 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52856.4 LDB: =============== DONE WITH MIGRATION ================ 52856.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44385000 WRITING COORDINATES TO RESTART FILE AT STEP 44385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44385000 -95.0249 -38.2601 -53.1032 -38.2601 -76.7659 -98.2484 -53.1032 -98.2484 -408.246 GPRESSURE: 44385000 -81.8581 -153.635 -123.615 -0.754622 -72.9713 -86.7493 -127.129 -79.4927 -280.141 PRESSAVG: 44385000 72.5005 34.5755 5.18038 34.5755 -73.8783 -50.4943 5.18038 -50.4943 -11.8563 GPRESSAVG: 44385000 74.0645 32.8281 3.56716 34.7518 -73.8226 -51.7781 7.00957 -51.572 -12.5481 TIMING: 44385000 CPU: 52854.6, 0.0093709/step Wall: 52854.6, 0.0093709/step, 14.616 hours remaining, 3913.921875 MB of memory 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 1928.9452 10391.9461 6887.1170 89.0347 -81520.5684 497.9854 0.0000 0.0000 24351.1169 -37374.4231 309.4572 -61725.5400 -37197.2557 309.9096 -193.3457 -144.9902 348262.0826 -4.4114 -4.1021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44385000 PRESSURE: 44385500 -447.587 98.7814 -144.095 98.7814 487.19 64.5054 -144.095 64.5054 -92.9931 GPRESSURE: 44385500 -321.797 110.536 -224.048 173.649 500.57 89.9611 8.42453 -122.054 -225.18 PRESSAVG: 44385500 56.5876 2.84059 -4.82589 2.84059 -70.2235 -65.5305 -4.82589 -65.5305 -18.9072 GPRESSAVG: 44385500 55.7231 2.92839 -5.30533 1.03143 -70.6371 -65.4465 -6.29382 -65.4823 -18.9036 TIMING: 44385500 CPU: 52859.2, 0.00935027/step Wall: 52859.2, 0.00935027/step, 14.5825 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44385500 1897.0535 10369.6258 6841.2232 98.4531 -81730.7875 743.4332 0.0000 0.0000 24326.2964 -37454.7024 309.1417 -61780.9988 -37282.6333 310.2333 -17.7968 -15.4689 348638.6966 -10.8477 -11.2725 PRESSURE: 44386000 -474.162 140.518 -111.123 140.518 -539.897 -123.919 -111.123 -123.919 867.185 GPRESSURE: 44386000 -422.307 184.859 -135.809 124.796 -455.559 -14.0745 25.1982 -252.437 815.817 PRESSAVG: 44386000 32.924 15.425 -18.7613 15.425 -50.4081 22.6029 -18.7613 22.6029 2.22715 GPRESSAVG: 44386000 32.5237 14.2905 -18.644 16.2397 -49.5146 22.6901 -19.4539 21.5864 2.78576 TIMING: 44386000 CPU: 52863.9, 0.0092895/step Wall: 52863.9, 0.0092895/step, 14.4865 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44386000 1896.4583 10357.7876 6855.6986 106.5726 -81492.3114 645.3936 0.0000 0.0000 24255.4063 -37374.9945 308.2409 -61630.4008 -37195.5050 309.8688 -48.9579 -20.6828 349874.3299 -5.0856 -4.7351 PRESSURE: 44386500 539.852 -59.6832 66.9751 -59.6832 -127.285 -146.142 66.9751 -146.142 453.95 GPRESSURE: 44386500 553.941 96.9362 15.9523 -30.5583 17.6381 -130.556 238.834 -272.05 284.849 PRESSAVG: 44386500 20.3651 -5.89308 35.379 -5.89308 17.8364 44.2857 35.379 44.2857 -23.3301 GPRESSAVG: 44386500 20.0434 -7.02524 32.8915 -7.41354 17.0626 45.4606 35.7566 44.5385 -23.6646 TIMING: 44386500 CPU: 52868.5, 0.00933954/step Wall: 52868.5, 0.00933954/step, 14.5632 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44386500 1924.2455 10557.8068 6879.1012 101.2274 -81620.6287 513.4509 0.0000 0.0000 24601.3621 -37043.4348 312.6373 -61644.7969 -36867.7031 311.3136 288.8389 285.4758 348900.9746 4.9571 4.4805 LDB: ============= START OF LOAD BALANCING ============== 52871 LDB: ============== END OF LOAD BALANCING =============== 52871 LDB: =============== DONE WITH MIGRATION ================ 52871 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52871.4 LDB: Largest compute 3083 load 0.045608 is 13.9% of average load 0.328289 LDB: Average compute 0.011237 is 3.4% of average load 0.328289 LDB: TIME 52871.4 LOAD: AVG 0.328289 MAX 0.360152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52871.4 LOAD: AVG 0.328289 MAX 0.360152 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52871.4 LOAD: AVG 0.328289 MAX 0.346013 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52871.4 LDB: =============== DONE WITH MIGRATION ================ 52871.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44387000 286.477 -42.843 29.1397 -42.843 19.4802 282.095 29.1397 282.095 292.596 GPRESSURE: 44387000 316.133 -75.7839 2.32973 104.992 37.4405 90.8496 23.3634 126.41 276.368 PRESSAVG: 44387000 42.5102 77.9273 2.37815 77.9273 -2.13583 31.1601 2.37815 31.1601 1.53218 GPRESSAVG: 44387000 43.6469 79.7796 2.60836 78.8833 -1.04444 28.1165 2.75508 32.4497 -0.406893 TIMING: 44387000 CPU: 52873.2, 0.00932192/step Wall: 52873.2, 0.00932192/step, 14.5344 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44387000 1883.6061 10457.9715 6893.2946 82.4296 -81511.3325 513.8377 0.0000 0.0000 24392.2708 -37287.9222 309.9802 -61680.1929 -37107.7489 310.2765 199.5176 209.9805 348243.9234 13.9688 14.0652 PRESSURE: 44387500 -21.4878 -255.544 -251.967 -255.544 294.574 24.7311 -251.967 24.7311 86.3182 GPRESSURE: 44387500 51.9703 -257.972 -250.405 -255.047 266.937 -98.9323 -191.497 6.26445 135.75 PRESSAVG: 44387500 38.2176 83.807 -2.66018 83.807 -12.8139 12.1044 -2.66018 12.1044 -2.21237 GPRESSAVG: 44387500 37.8623 84.2595 -3.37007 83.5283 -13.7531 12.3361 -2.49211 10.0555 -1.36217 TIMING: 44387500 CPU: 52877.9, 0.00930197/step Wall: 52877.9, 0.00930197/step, 14.502 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44387500 1907.4582 10462.4215 6845.9016 91.1728 -81797.8894 723.7469 0.0000 0.0000 24393.3712 -37373.8172 309.9941 -61767.1884 -37198.1100 309.6097 119.8013 151.5524 349190.2617 7.7305 7.5823 PRESSURE: 44388000 -442.961 230.792 118.535 230.792 -175.494 285.255 118.535 285.255 -235.857 GPRESSURE: 44388000 -400.376 183.659 167.48 21.4886 -97.8337 163.294 -39.0676 284.307 -247.941 PRESSAVG: 44388000 -40.2521 27.0912 -15.1657 27.0912 37.2307 1.88415 -15.1657 1.88415 0.69514 GPRESSAVG: 44388000 -40.57 27.5058 -14.0425 26.6287 37.4352 0.620023 -16.1176 2.03929 -0.380735 TIMING: 44388000 CPU: 52882.5, 0.00931644/step Wall: 52882.5, 0.00931644/step, 14.5233 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44388000 1961.1339 10515.2843 6903.5927 93.4457 -81375.8248 440.7066 0.0000 0.0000 24408.7145 -37052.9471 310.1891 -61461.6616 -36873.3626 310.6718 -284.7709 -248.7167 349195.6735 -0.7754 -1.1718 LDB: ============= START OF LOAD BALANCING ============== 52885.9 LDB: ============== END OF LOAD BALANCING =============== 52885.9 LDB: =============== DONE WITH MIGRATION ================ 52885.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52886.3 LDB: Largest compute 3084 load 0.042738 is 13.0% of average load 0.329241 LDB: Average compute 0.011242 is 3.4% of average load 0.329241 LDB: TIME 52886.3 LOAD: AVG 0.329241 MAX 0.35506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52886.3 LOAD: AVG 0.329241 MAX 0.35506 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52886.3 LOAD: AVG 0.329241 MAX 0.346669 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52886.3 LDB: =============== DONE WITH MIGRATION ================ 52886.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44388500 10.7112 -131.641 -48.7428 -131.641 -374.059 542.359 -48.7428 542.359 631.609 GPRESSURE: 44388500 -96.0548 -32.9048 -117.052 -157.51 -210.962 446.191 -155.757 560.181 581.533 PRESSAVG: 44388500 8.27797 26.4206 -5.09066 26.4206 43.2774 -20.5259 -5.09066 -20.5259 -16.3414 GPRESSAVG: 44388500 5.99274 26.9643 -5.9143 27.0743 43.1066 -22.6167 -3.78346 -20.5278 -14.783 TIMING: 44388500 CPU: 52887.2, 0.00932326/step Wall: 52887.2, 0.00932325/step, 14.5326 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44388500 1897.7586 10506.3567 6893.5410 92.7051 -81350.8395 571.9601 0.0000 0.0000 24455.2280 -36933.2900 310.7802 -61388.5180 -36755.8162 310.8233 89.4204 91.5057 350624.6050 11.7380 11.4388 PRESSURE: 44389000 262.084 -76.9676 139.69 -76.9676 -189.662 -180.743 139.69 -180.743 68.5052 GPRESSURE: 44389000 311.302 -64.5642 51.5613 8.80224 -18.183 -186.494 162.195 -320.082 -22.1711 PRESSAVG: 44389000 -18.8135 71.8097 10.0458 71.8097 -27.6276 -42.1805 10.0458 -42.1805 -15.4619 GPRESSAVG: 44389000 -19.8777 72.6639 10.8224 72.7104 -27.7833 -42.1194 10.2064 -42.7928 -13.2497 TIMING: 44389000 CPU: 52891.8, 0.00924581/step Wall: 52891.8, 0.00924581/step, 14.4106 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44389000 1915.7875 10390.9962 6876.4402 86.0250 -81408.3536 658.0214 0.0000 0.0000 24643.8510 -36837.2323 313.1773 -61481.0833 -36660.5608 311.8280 46.9758 90.3160 349576.0342 -20.6343 -20.3035 PRESSURE: 44389500 69.3375 171.676 -299.063 171.676 -725.611 5.47583 -299.063 5.47583 390.909 GPRESSURE: 44389500 61.4651 -48.0716 -82.9462 3.60355 -601.474 -4.62236 -275.762 -14.9828 300.218 PRESSAVG: 44389500 -21.1646 69.2975 -9.81204 69.2975 -13.4247 -25.6342 -9.81204 -25.6342 -0.576495 GPRESSAVG: 44389500 -20.7102 68.7954 -9.7006 66.5141 -14.465 -25.6817 -7.63956 -27.1078 -1.42099 TIMING: 44389500 CPU: 52896.5, 0.00932996/step Wall: 52896.5, 0.00932996/step, 14.5405 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44389500 1889.3654 10512.7057 6900.4109 105.9650 -81323.6688 508.6821 0.0000 0.0000 24508.5493 -36897.9905 311.4578 -61406.5398 -36714.9950 311.7336 -88.4550 -79.9304 349447.5192 -11.7219 -12.1987 LDB: ============= START OF LOAD BALANCING ============== 52900.8 LDB: ============== END OF LOAD BALANCING =============== 52900.8 LDB: =============== DONE WITH MIGRATION ================ 52900.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52901.2 LDB: Largest compute 666 load 0.042096 is 12.8% of average load 0.330063 LDB: Average compute 0.011237 is 3.4% of average load 0.330063 LDB: TIME 52901.2 LOAD: AVG 0.330063 MAX 0.3496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52901.2 LOAD: AVG 0.330063 MAX 0.3496 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52901.2 LOAD: AVG 0.330063 MAX 0.347782 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52901.2 LDB: =============== DONE WITH MIGRATION ================ 52901.2 Info: useSync: 1 useProxySync: 0 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 24.5583 -21.9907 -260.082 -21.9907 61.1611 -7.45817 -260.082 -7.45817 254.686 GPRESSURE: 44390000 -25.3142 -14.302 -274.661 -42.5462 138.403 -13.1773 -179.411 -12.8658 178.294 PRESSAVG: 44390000 -24.9826 29.4071 8.18426 29.4071 28.7223 21.5257 8.18426 21.5257 3.51418 GPRESSAVG: 44390000 -24.0398 29.9771 6.40982 29.7009 28.8441 22.0034 6.14457 22.0952 4.167 TIMING: 44390000 CPU: 52901.1, 0.0093511/step Wall: 52901.1, 0.0093511/step, 14.5721 hours remaining, 3913.921875 MB of memory 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 1915.7132 10527.2768 6919.4941 89.8122 -81308.3088 611.5103 0.0000 0.0000 24189.1560 -37055.3461 307.3989 -61244.5021 -36875.4427 310.8897 113.4686 97.1276 349878.6889 2.4180 2.9904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44390000 PRESSURE: 44390500 131.348 -173.698 -486.618 -173.698 -133.411 39.7566 -486.618 39.7566 -494.23 GPRESSURE: 44390500 -0.0313181 -102.081 -441.779 -210.394 -35.1394 -119.151 -483.417 86.2814 -398.813 PRESSAVG: 44390500 -52.6292 -31.0755 -56.7278 -31.0755 65.6243 42.555 -56.7278 42.555 19.5126 GPRESSAVG: 44390500 -51.4568 -31.8885 -56.6631 -29.5959 66.7898 42.4697 -55.5568 45.1449 20.3436 TIMING: 44390500 CPU: 52905.8, 0.00934695/step Wall: 52905.8, 0.00934695/step, 14.5644 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44390500 1932.5314 10443.8971 6891.0155 91.1164 -81557.8414 467.8429 0.0000 0.0000 24597.4128 -37134.0254 312.5871 -61731.4381 -36955.0685 308.7320 -165.4311 -144.6612 349682.4138 10.8359 11.8922 PRESSURE: 44391000 3.82473 -129.461 -124.933 -129.461 98.1015 -24.3537 -124.933 -24.3537 87.1343 GPRESSURE: 44391000 13.5468 -130.521 -89.5419 -97.7843 89.2782 72.1963 -38.5743 79.6609 136.911 PRESSAVG: 44391000 28.9569 -68.6866 50.3098 -68.6866 10.9201 30.8925 50.3098 30.8925 -11.8086 GPRESSAVG: 44391000 28.5988 -68.8716 51.0496 -70.0538 11.9959 31.6493 49.7268 29.8521 -13.5287 TIMING: 44391000 CPU: 52910.5, 0.00932677/step Wall: 52910.5, 0.00932677/step, 14.5316 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44391000 1895.5394 10503.9745 6912.3091 87.8423 -81464.0224 495.7775 0.0000 0.0000 24393.0434 -37175.5363 309.9900 -61568.5798 -37013.9979 310.2651 63.0202 79.9121 348507.5538 9.3561 9.0220 LDB: ============= START OF LOAD BALANCING ============== 52915.7 LDB: ============== END OF LOAD BALANCING =============== 52915.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52915.7 LDB: ============= START OF LOAD BALANCING ============== 52916.1 LDB: Largest compute 798 load 0.043663 is 13.3% of average load 0.329159 LDB: Average compute 0.011252 is 3.4% of average load 0.329159 LDB: TIME 52916.1 LOAD: AVG 0.329159 MAX 0.354673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52916.1 LOAD: AVG 0.329159 MAX 0.354673 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52916.1 LOAD: AVG 0.329159 MAX 0.347043 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52916.1 LDB: =============== DONE WITH MIGRATION ================ 52916.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44391500 438.239 53.8462 -112.717 53.8462 466.742 68.1228 -112.717 68.1228 -80.3466 GPRESSURE: 44391500 464.052 56.6139 -135.957 266.279 353.049 26.2389 -127.036 44.2022 65.4248 PRESSAVG: 44391500 -23.376 -22.8179 42.6903 -22.8179 4.35914 19.764 42.6903 19.764 4.0371 GPRESSAVG: 44391500 -24.1026 -23.4375 40.9609 -22.1501 4.95768 21.6914 44.185 19.7133 2.87837 TIMING: 44391500 CPU: 52915.2, 0.00936436/step Wall: 52915.2, 0.00936436/step, 14.5889 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44391500 1947.0818 10482.4861 6940.7639 84.8576 -81959.5194 795.9966 0.0000 0.0000 24447.3302 -37261.0033 310.6799 -61708.3334 -37082.3766 309.5157 274.8782 294.1753 349193.7847 -4.9933 -5.4222 PRESSURE: 44392000 137.636 4.98689 96.8915 4.98689 592.759 -187.234 96.8915 -187.234 151.939 GPRESSURE: 44392000 104.549 184.136 -40.3191 45.3423 670.224 -123.315 243.665 -172.318 155.848 PRESSAVG: 44392000 -16.0662 21.4474 20.9298 21.4474 24.657 5.58151 20.9298 5.58151 -5.74331 GPRESSAVG: 44392000 -15.2489 19.8228 21.3119 21.6455 22.9905 4.91787 20.3584 7.85924 -6.03612 TIMING: 44392000 CPU: 52919.9, 0.00940588/step Wall: 52919.9, 0.00940587/step, 14.6523 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44392000 1929.8930 10506.5467 6957.8871 93.2760 -81878.8224 863.4879 0.0000 0.0000 24409.5143 -37118.2173 310.1993 -61527.7316 -36945.5559 310.9247 294.1115 310.2068 349143.9532 0.9492 0.5685 PRESSURE: 44392500 109.551 35.8771 182.221 35.8771 -293.677 79.8287 182.221 79.8287 -300.764 GPRESSURE: 44392500 60.3833 31.5211 115.602 33.8731 -313.685 130.386 131.458 -88.7954 -205.921 PRESSAVG: 44392500 6.82954 -8.91236 36.4089 -8.91236 -19.6289 36.7169 36.4089 36.7169 20.3436 GPRESSAVG: 44392500 7.01324 -8.19252 35.5656 -8.37532 -18.9239 36.6346 35.8706 37.3461 21.3494 TIMING: 44392500 CPU: 52924.5, 0.00933989/step Wall: 52924.5, 0.0093399/step, 14.5482 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44392500 1956.1641 10477.5669 6916.7826 80.8739 -81677.0949 681.1908 0.0000 0.0000 24565.3815 -36999.1352 312.1801 -61564.5167 -36816.3212 310.5698 -161.6301 -153.0742 349387.2326 2.5147 3.1463 LDB: ============= START OF LOAD BALANCING ============== 52930.7 LDB: ============== END OF LOAD BALANCING =============== 52930.7 LDB: =============== DONE WITH MIGRATION ================ 52930.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52931.1 LDB: Largest compute 3084 load 0.043480 is 13.2% of average load 0.328363 LDB: Average compute 0.011240 is 3.4% of average load 0.328363 LDB: TIME 52931.1 LOAD: AVG 0.328363 MAX 0.359254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52931.1 LOAD: AVG 0.328363 MAX 0.359254 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52931.1 LOAD: AVG 0.328363 MAX 0.346013 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52931.1 LDB: =============== DONE WITH MIGRATION ================ 52931.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44393000 87.2448 142.997 -60.9706 142.997 -341.154 159.695 -60.9706 159.695 -465.422 GPRESSURE: 44393000 35.9213 48.212 -136.409 261.046 -125.442 115.967 173.143 292.749 -609.466 PRESSAVG: 44393000 -62.93 44.6095 47.3611 44.6095 59.922 52.6892 47.3611 52.6892 23.6949 GPRESSAVG: 44393000 -64.4596 43.1827 47.2718 44.1842 62.2125 52.2226 49.2994 53.6937 21.031 TIMING: 44393000 CPU: 52929.2, 0.00935985/step Wall: 52929.2, 0.00935985/step, 14.578 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44393000 1888.9584 10386.3168 6842.7917 99.3328 -81426.1938 404.2385 0.0000 0.0000 24427.5653 -37376.9905 310.4287 -61804.5558 -37201.3713 310.0273 -239.7772 -232.9956 349717.9826 6.8956 6.2613 PRESSURE: 44393500 520.029 -341.676 -147.448 -341.676 348.712 93.9848 -147.448 93.9848 132.296 GPRESSURE: 44393500 460.576 -256.22 -243.185 -147.415 380.211 105.432 3.56493 129.661 217.439 PRESSAVG: 44393500 35.5855 2.07499 -40.3699 2.07499 -25.0297 -23.1467 -40.3699 -23.1467 -16.3863 GPRESSAVG: 44393500 35.4187 5.39691 -39.9869 2.02963 -22.7765 -22.3365 -41.2636 -25.1669 -13.2522 TIMING: 44393500 CPU: 52933.9, 0.00930164/step Wall: 52933.9, 0.00930164/step, 14.486 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44393500 1976.4113 10283.8051 6927.0702 92.1387 -81511.8530 753.3984 0.0000 0.0000 24326.2119 -37152.8175 309.1407 -61479.0293 -36976.7399 308.7771 333.6793 352.7421 348726.6189 -1.9435 -0.2034 PRESSURE: 44394000 -417.088 -310.578 -44.3922 -310.578 354.132 -61.8823 -44.3922 -61.8823 -58.5733 GPRESSURE: 44394000 -253.632 -155.721 48.1284 -425.638 176.8 -99.2519 -71.0927 -18.1495 -63.9199 PRESSAVG: 44394000 -41.5882 -29.2431 50.5298 -29.2431 -26.1626 16.7385 50.5298 16.7385 -7.5028 GPRESSAVG: 44394000 -41.2117 -29.4034 49.8376 -30.3669 -27.464 16.4656 49.8983 17.5007 -8.87385 TIMING: 44394000 CPU: 52938.5, 0.0092556/step Wall: 52938.5, 0.0092556/step, 14.413 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44394000 1930.5783 10359.4623 6913.1212 90.6873 -81283.4993 514.1767 0.0000 0.0000 24537.7217 -36937.7518 311.8286 -61475.4735 -36750.4382 309.7815 -40.5096 -46.9173 350047.6098 -25.0846 -25.8498 PRESSURE: 44394500 -61.5822 100.458 -9.65539 100.458 -439.728 -75.7407 -9.65539 -75.7407 -681.363 GPRESSURE: 44394500 -152.009 189.718 9.19453 84.9681 -364.61 -219.209 -67.6457 -69.9525 -605.529 PRESSAVG: 44394500 -23.4763 -4.53379 -15.0394 -4.53379 4.61567 15.4573 -15.0394 15.4573 -3.86762 GPRESSAVG: 44394500 -23.3565 -4.35019 -15.1067 -3.49903 5.56961 14.2318 -14.4149 15.8749 -6.03744 TIMING: 44394500 CPU: 52943.1, 0.00928703/step Wall: 52943.1, 0.00928703/step, 14.4607 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44394500 1889.5204 10397.4476 6904.4076 89.7234 -81393.2927 588.3790 0.0000 0.0000 24353.9284 -37169.8863 309.4929 -61523.8148 -36997.3343 309.1300 -394.2243 -374.0494 349651.6663 -7.5761 -7.9414 LDB: ============= START OF LOAD BALANCING ============== 52945.6 LDB: ============== END OF LOAD BALANCING =============== 52945.6 LDB: =============== DONE WITH MIGRATION ================ 52945.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52946 LDB: Largest compute 3084 load 0.041934 is 12.7% of average load 0.329887 LDB: Average compute 0.011234 is 3.4% of average load 0.329887 LDB: TIME 52946 LOAD: AVG 0.329887 MAX 0.362454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52946 LOAD: AVG 0.329887 MAX 0.362454 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52946 LOAD: AVG 0.329887 MAX 0.346517 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52946 LDB: =============== DONE WITH MIGRATION ================ 52946 Info: useSync: 1 useProxySync: 0 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 965.21 -129.714 -250.614 -129.714 634.364 -344.138 -250.614 -344.138 246.393 GPRESSURE: 44395000 996.035 156.358 -174.572 -158.495 716.009 -186.405 -191.461 -390.354 226.211 PRESSAVG: 44395000 3.45227 -0.29817 -68.5348 -0.29817 15.4265 -35.1707 -68.5348 -35.1707 0.699355 GPRESSAVG: 44395000 5.36408 -1.0764 -68.7293 -1.21457 15.8341 -34.2693 -68.6709 -35.6151 1.74549 TIMING: 44395000 CPU: 52947.9, 0.00959595/step Wall: 52947.9, 0.00959595/step, 14.9404 hours remaining, 3913.921875 MB of memory 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 1899.9689 10443.3804 6901.2847 88.7121 -81580.2300 847.3693 0.0000 0.0000 24462.1147 -36937.3998 310.8677 -61399.5146 -36758.6264 310.9568 615.3224 646.0849 350324.4465 6.5261 7.6479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44395000 PRESSURE: 44395500 -364.872 -154.696 124.255 -154.696 -185.464 38.0577 124.255 38.0577 -183.297 GPRESSURE: 44395500 -337.749 -101.963 215.421 -127.992 -276.449 -99.8524 11.553 251.726 -149.494 PRESSAVG: 44395500 -15.1915 36.2696 -34.1097 36.2696 62.1792 -9.36691 -34.1097 -9.36691 10.0295 GPRESSAVG: 44395500 -15.4212 35.361 -34.6864 34.4835 63.2742 -9.17356 -35.5047 -9.90471 9.88807 TIMING: 44395500 CPU: 52952.6, 0.00926133/step Wall: 52952.6, 0.00926133/step, 14.4181 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44395500 1901.9868 10454.2893 6914.1122 75.8801 -81214.7734 408.2884 0.0000 0.0000 24276.7839 -37183.4326 308.5125 -61460.2165 -37009.5463 309.4933 -244.5443 -254.5638 350680.7965 19.0058 19.2470 PRESSURE: 44396000 -285.208 -88.6057 -153.424 -88.6057 858.09 253.452 -153.424 253.452 -293.192 GPRESSURE: 44396000 -171.597 9.09369 -217.634 -35.4331 833.898 211.953 10.4282 132.846 -294.142 PRESSAVG: 44396000 -7.83899 -36.9503 -78.6688 -36.9503 -1.70052 -10.8836 -78.6688 -10.8836 -4.29943 GPRESSAVG: 44396000 -8.6038 -36.9333 -78.4288 -35.5582 -1.09052 -11.9769 -78.9675 -9.19702 -3.02613 TIMING: 44396000 CPU: 52957.2, 0.00938167/step Wall: 52957.2, 0.00938167/step, 14.6041 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44396000 1887.8149 10419.3856 6859.4270 91.2869 -81370.9423 650.1978 0.0000 0.0000 24435.3209 -37027.5092 310.5272 -61462.8301 -36849.3764 310.0595 93.2299 122.7199 350305.6873 -4.6130 -4.2402 LDB: ============= START OF LOAD BALANCING ============== 52960.6 LDB: ============== END OF LOAD BALANCING =============== 52960.6 LDB: =============== DONE WITH MIGRATION ================ 52960.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52961 LDB: Largest compute 1382 load 0.043336 is 13.2% of average load 0.328115 LDB: Average compute 0.011187 is 3.4% of average load 0.328115 LDB: TIME 52961 LOAD: AVG 0.328115 MAX 0.353259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52961 LOAD: AVG 0.328115 MAX 0.353259 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52961 LOAD: AVG 0.328115 MAX 0.345567 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52961 LDB: =============== DONE WITH MIGRATION ================ 52961 Info: useSync: 1 useProxySync: 0 PRESSURE: 44396500 -68.4558 104.073 328.843 104.073 -469.783 54.89 328.843 54.89 -128.317 GPRESSURE: 44396500 -198.35 102.963 282.599 -43.5946 -301.951 140.601 -25.4309 40.269 -126.357 PRESSAVG: 44396500 23.306 36.9012 -50.6391 36.9012 -23.9671 -28.0924 -50.6391 -28.0924 -15.1446 GPRESSAVG: 44396500 23.6178 37.6458 -50.716 35.8922 -21.4778 -27.6145 -50.2329 -28.8626 -15.586 TIMING: 44396500 CPU: 52961.9, 0.00938255/step Wall: 52961.9, 0.00938255/step, 14.6042 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44396500 1902.3000 10505.5013 6930.8000 82.3310 -81241.4604 654.3459 0.0000 0.0000 24602.5374 -36563.6448 312.6522 -61166.1822 -36381.1675 311.0360 -222.1850 -208.8859 351381.4394 -5.2686 -4.4820 PRESSURE: 44397000 -86.0364 275.858 140.058 275.858 101.804 -186.137 140.058 -186.137 -171.698 GPRESSURE: 44397000 -226.091 164.11 50.3757 180.729 256.756 -220.676 180.31 -91.5729 -120.909 PRESSAVG: 44397000 14.658 -0.786175 -26.7907 -0.786175 -12.2509 2.3628 -26.7907 2.3628 15.0308 GPRESSAVG: 44397000 14.0629 -2.16481 -26.3053 -1.52665 -11.7402 2.94484 -27.1894 3.96786 16.0508 TIMING: 44397000 CPU: 52966.6, 0.00922199/step Wall: 52966.6, 0.00922199/step, 14.353 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44397000 1949.9457 10387.7947 6886.3591 88.1780 -81503.5637 610.8351 0.0000 0.0000 24677.8480 -36902.6032 313.6093 -61580.4512 -36718.4656 312.1071 -51.9768 -30.0815 348394.8699 5.8126 6.1245 PRESSURE: 44397500 45.2629 9.42643 480.646 9.42643 -323.249 -585.373 480.646 -585.373 -54.6317 GPRESSURE: 44397500 -21.8361 107.114 472.268 80.4733 -296.11 -478.898 562.578 -572.884 37.3692 PRESSAVG: 44397500 -8.98101 5.33604 15.82 5.33604 -28.2553 9.21961 15.82 9.21961 19.8797 GPRESSAVG: 44397500 -8.22806 6.36907 16.1041 4.85854 -29.8738 9.75792 17.4727 10.6125 19.2833 TIMING: 44397500 CPU: 52971.2, 0.00928822/step Wall: 52971.2, 0.00928822/step, 14.4548 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44397500 1882.2506 10514.6000 6860.6782 89.2480 -81422.2970 684.2492 0.0000 0.0000 24477.4821 -36913.7888 311.0630 -61391.2709 -36740.2275 311.0602 -110.8726 -93.5255 350051.9917 -5.7855 -6.2729 LDB: ============= START OF LOAD BALANCING ============== 52975.5 LDB: ============== END OF LOAD BALANCING =============== 52975.5 LDB: =============== DONE WITH MIGRATION ================ 52975.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52975.9 LDB: Largest compute 3084 load 0.043751 is 13.3% of average load 0.329008 LDB: Average compute 0.011198 is 3.4% of average load 0.329008 LDB: TIME 52975.9 LOAD: AVG 0.329008 MAX 0.354995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52975.9 LOAD: AVG 0.329008 MAX 0.354995 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52975.9 LOAD: AVG 0.329008 MAX 0.346756 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52975.9 LDB: =============== DONE WITH MIGRATION ================ 52975.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44398000 -298.537 78.7727 157.421 78.7727 46.6692 -116.734 157.421 -116.734 -42.1578 GPRESSURE: 44398000 -276.617 203.487 189.931 -4.04637 40.3489 -250.924 -57.7613 -54.1329 6.82123 PRESSAVG: 44398000 -38.7414 5.00683 23.8143 5.00683 3.71905 -56.6857 23.8143 -56.6857 -3.10315 GPRESSAVG: 44398000 -38.7635 3.83886 23.4921 4.11945 3.18354 -59.1051 24.8567 -55.6659 -3.13863 TIMING: 44398000 CPU: 52975.8, 0.00924603/step Wall: 52975.8, 0.00924603/step, 14.3878 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44398000 1945.5511 10453.0414 6915.3376 80.9982 -81351.9538 675.5612 0.0000 0.0000 24460.6601 -36820.8041 310.8493 -61281.4643 -36638.7549 310.7575 -98.0085 -76.4822 352491.0175 -12.7085 -12.9062 PRESSURE: 44398500 -50.5718 -366.96 281.534 -366.96 -387.894 -88.944 281.534 -88.944 -296.558 GPRESSURE: 44398500 90.5902 -387.646 143.081 -355.236 -383.425 -29.3498 128.069 -168.176 -392.499 PRESSAVG: 44398500 -48.603 0.626337 -18.1232 0.626337 12.6321 -20.9446 -18.1232 -20.9446 8.01275 GPRESSAVG: 44398500 -47.7294 1.90437 -17.3886 1.93454 14.1681 -20.886 -17.6621 -20.8756 6.96599 TIMING: 44398500 CPU: 52980.4, 0.00920575/step Wall: 52980.4, 0.00920574/step, 14.3239 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44398500 1920.4446 10525.1802 6915.0835 92.0322 -81461.3872 611.2291 0.0000 0.0000 24621.7209 -36775.6967 312.8960 -61397.4176 -36593.5507 311.0486 -245.0082 -228.4445 351668.2355 -9.3194 -8.8651 PRESSURE: 44399000 -16.3835 -296.354 -286.329 -296.354 206.615 224.474 -286.329 224.474 -360.592 GPRESSURE: 44399000 21.5641 -221.777 -208.223 -341.77 250.434 137.546 -422.864 129.17 -325.524 PRESSAVG: 44399000 -7.94537 49.5525 5.18127 49.5525 -23.1446 -51.3881 5.18127 -51.3881 14.9937 GPRESSAVG: 44399000 -7.70381 49.5774 4.28516 49.9117 -23.0845 -49.7106 3.83892 -49.2797 14.7517 TIMING: 44399000 CPU: 52985, 0.00920497/step Wall: 52985, 0.00920498/step, 14.3214 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44399000 1840.5593 10358.5896 6915.5816 99.4047 -81375.2875 705.2832 0.0000 0.0000 24490.8794 -36964.9898 311.2333 -61455.8692 -36783.3851 311.1115 -56.7867 -17.8421 352146.9798 -5.3655 -5.3456 LDB: ============= START OF LOAD BALANCING ============== 52990.2 LDB: ============== END OF LOAD BALANCING =============== 52990.2 LDB: =============== DONE WITH MIGRATION ================ 52990.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52990.6 LDB: Largest compute 3084 load 0.040185 is 12.2% of average load 0.328535 LDB: Average compute 0.011189 is 3.4% of average load 0.328535 LDB: TIME 52990.6 LOAD: AVG 0.328535 MAX 0.35262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 52990.6 LOAD: AVG 0.328535 MAX 0.35262 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 52990.6 LOAD: AVG 0.328535 MAX 0.346389 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 52990.6 LDB: =============== DONE WITH MIGRATION ================ 52990.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44399500 -401.696 -15.6361 -25.2201 -15.6361 -130.724 -111.307 -25.2201 -111.307 -492.045 GPRESSURE: 44399500 -429.994 23.8687 -71.2319 7.47266 -54.6103 -67.6963 -17.5154 -34.4057 -436.444 PRESSAVG: 44399500 49.1674 77.0279 -3.7271 77.0279 -34.1914 6.39407 -3.7271 6.39407 16.2607 GPRESSAVG: 44399500 47.116 75.9717 -3.94275 74.8959 -34.6514 7.81498 -4.40465 6.3142 15.6546 TIMING: 44399500 CPU: 52989.6, 0.00923354/step Wall: 52989.6, 0.00923354/step, 14.3646 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44399500 1876.0910 10451.9516 6955.8395 92.9229 -81136.2216 446.0339 0.0000 0.0000 24341.8668 -36971.5160 309.3396 -61313.3827 -36800.2587 310.7812 -341.4883 -307.0160 350965.1911 10.4122 9.3731 WRITING COORDINATES TO DCD FILE AT STEP 44400000 WRITING COORDINATES TO RESTART FILE AT STEP 44400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44400000 35.9316 -282.086 111.897 -282.086 123.228 -81.7141 111.897 -81.7141 333.543 GPRESSURE: 44400000 22.3256 -208.724 274.504 -402.617 167.367 -117.475 -3.27367 -204.47 389.677 PRESSAVG: 44400000 18.393 48.8261 5.05852 48.8261 16.2603 -35.6451 5.05852 -35.6451 2.8007 GPRESSAVG: 44400000 19.8301 50.0668 4.90514 46.469 15.2327 -37.4679 5.01162 -34.2272 2.25311 TIMING: 44400000 CPU: 52994.3, 0.00922448/step Wall: 52994.3, 0.00922448/step, 14.3492 hours remaining, 3913.921875 MB of memory 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 1868.5226 10517.5350 6879.8167 93.9053 -81512.6158 679.3879 0.0000 0.0000 24401.4485 -37071.9999 310.0968 -61473.4483 -36880.7045 311.2804 164.2342 193.1235 350741.9416 12.4847 12.4386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44400000 PRESSURE: 44400500 140.408 59.7889 -190.089 59.7889 206.196 -107.344 -190.089 -107.344 554.532 GPRESSURE: 44400500 102.419 55.3046 -142.878 102.396 277.743 -192.854 -179.106 -129.02 491.424 PRESSAVG: 44400500 3.47194 42.1792 -5.47528 42.1792 -28.3131 -75.7919 -5.47528 -75.7919 15.1466 GPRESSAVG: 44400500 2.16618 38.6282 -4.057 43.9593 -26.312 -75.0123 -6.92973 -77.6339 13.849 TIMING: 44400500 CPU: 52998.9, 0.00924344/step Wall: 52998.9, 0.00924344/step, 14.3774 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44400500 1918.8157 10477.0200 6906.9902 86.7422 -81586.1615 825.8800 0.0000 0.0000 24332.1431 -37038.5704 309.2160 -61370.7135 -36865.6627 310.1240 300.3786 290.5285 350877.3725 -3.2315 -3.4323 LDB: ============= START OF LOAD BALANCING ============== 53005 LDB: ============== END OF LOAD BALANCING =============== 53005 LDB: =============== DONE WITH MIGRATION ================ 53005 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53005.4 LDB: Largest compute 454 load 0.043687 is 13.3% of average load 0.328288 LDB: Average compute 0.011214 is 3.4% of average load 0.328288 LDB: TIME 53005.4 LOAD: AVG 0.328288 MAX 0.352811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53005.4 LOAD: AVG 0.328288 MAX 0.352811 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53005.4 LOAD: AVG 0.328288 MAX 0.346012 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53005.4 LDB: =============== DONE WITH MIGRATION ================ 53005.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44401000 -203.817 205.71 -537.034 205.71 505.524 4.10449 -537.034 4.10449 259.427 GPRESSURE: 44401000 30.1247 108.276 -634.906 73.4633 438.07 213.859 -445.455 -234.624 135.401 PRESSAVG: 44401000 -5.27784 11.681 12.6514 11.681 41.904 -70.4875 12.6514 -70.4875 4.35811 GPRESSAVG: 44401000 -3.84091 10.1913 11.7938 11.1845 41.0648 -70.1254 11.6651 -68.3389 3.09553 TIMING: 44401000 CPU: 53003.5, 0.00930487/step Wall: 53003.5, 0.00930487/step, 14.4717 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44401000 1912.6505 10512.5900 6867.9481 88.3464 -81447.2900 634.4149 0.0000 0.0000 24575.6442 -36855.6960 312.3105 -61431.3401 -36671.2208 311.6680 187.0449 201.1987 350403.8398 13.6614 13.4398 PRESSURE: 44401500 -397.326 194.75 -102.807 194.75 441.507 -175.324 -102.807 -175.324 -32.8531 GPRESSURE: 44401500 -187.254 2.34612 -180.383 255.051 186.906 -204.488 24.6084 -328.247 63.8026 PRESSAVG: 44401500 25.26 47.6032 10.1803 47.6032 -34.9727 -5.32739 10.1803 -5.32739 -26.2323 GPRESSAVG: 44401500 25.6753 50.4468 9.95568 45.8904 -35.7168 -6.12545 8.12221 -6.55301 -25.1758 TIMING: 44401500 CPU: 53008.2, 0.00930982/step Wall: 53008.2, 0.00930982/step, 14.4781 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44401500 1928.1900 10373.3836 6911.1126 89.1589 -81371.6725 529.8835 0.0000 0.0000 24329.4208 -37210.5231 309.1814 -61539.9438 -37028.7382 310.1460 3.7757 21.1515 349444.7119 -11.9817 -11.7391 PRESSURE: 44402000 271.967 -47.4349 496.569 -47.4349 119.723 -96.3079 496.569 -96.3079 18.8195 GPRESSURE: 44402000 339.533 -109.633 510.594 -62.3863 -68.1715 -97.2291 259.098 -58.78 167.861 PRESSAVG: 44402000 1.32487 25.8677 -44.6252 25.8677 -3.4694 -66.0073 -44.6252 -66.0073 -8.0271 GPRESSAVG: 44402000 3.08585 27.9152 -42.9884 26.2517 -3.5101 -66.8722 -44.7365 -65.7863 -9.4452 TIMING: 44402000 CPU: 53012.8, 0.00927352/step Wall: 53012.8, 0.00927352/step, 14.4203 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44402000 1911.2489 10443.5779 6872.9622 96.3698 -81316.6586 407.6731 0.0000 0.0000 24373.7047 -37211.1219 309.7442 -61584.8266 -37033.9548 309.7523 136.8366 146.4074 350693.6510 -3.3905 -3.2898 PRESSURE: 44402500 318.734 22.5562 -64.7406 22.5562 -25.4754 -21.4684 -64.7406 -21.4684 -440.25 GPRESSURE: 44402500 336.517 68.8463 -83.6967 60.8954 -18.4523 118.588 80.3934 0.69998 -391.63 PRESSAVG: 44402500 -41.4246 -14.367 -0.182217 -14.367 -4.25493 12.4469 -0.182217 12.4469 -11.1808 GPRESSAVG: 44402500 -42.4022 -16.2045 1.6841 -15.9626 -3.83391 13.2037 0.899512 13.4031 -11.8453 TIMING: 44402500 CPU: 53017.4, 0.00922602/step Wall: 53017.4, 0.00922602/step, 14.3452 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44402500 1945.8894 10270.0676 6850.9382 79.6973 -81554.7065 675.6081 0.0000 0.0000 24431.6662 -37300.8397 310.4808 -61732.5059 -37123.8318 309.3684 -48.9970 -24.5220 350669.5765 -18.9535 -19.3605 LDB: ============= START OF LOAD BALANCING ============== 53019.9 LDB: ============== END OF LOAD BALANCING =============== 53019.9 LDB: =============== DONE WITH MIGRATION ================ 53019.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53020.3 LDB: Largest compute 3084 load 0.049176 is 14.9% of average load 0.329581 LDB: Average compute 0.011220 is 3.4% of average load 0.329581 LDB: TIME 53020.3 LOAD: AVG 0.329581 MAX 0.352739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53020.3 LOAD: AVG 0.329581 MAX 0.352739 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53020.3 LOAD: AVG 0.329581 MAX 0.347339 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53020.3 LDB: =============== DONE WITH MIGRATION ================ 53020.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44403000 -180.868 43.9246 150.523 43.9246 4.5263 -186.272 150.523 -186.272 67.8395 GPRESSURE: 44403000 -191.471 52.8251 163.141 62.4692 77.6971 -225.931 81.5342 -168.923 7.4533 PRESSAVG: 44403000 -6.15499 5.76767 -33.9725 5.76767 -12.2229 -29.4134 -33.9725 -29.4134 -6.55749 GPRESSAVG: 44403000 -6.10501 5.79352 -34.4731 6.45978 -14.0368 -30.2345 -33.4082 -30.3834 -7.13821 TIMING: 44403000 CPU: 53022.1, 0.00927629/step Wall: 53022.1, 0.00927629/step, 14.4221 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44403000 1896.8779 10417.6502 6866.0111 86.1598 -81395.9866 688.4851 0.0000 0.0000 24496.0637 -36944.7388 311.2992 -61440.8025 -36763.0835 310.6221 -36.1673 -35.4400 350269.2899 -8.3118 -9.0934 PRESSURE: 44403500 20.38 -55.7941 -72.8618 -55.7941 -368.528 68.9584 -72.8618 68.9584 17.3317 GPRESSURE: 44403500 -44.3664 -55.5604 -91.5974 -165.716 -163.459 125.932 -160.111 -97.7938 -29.912 PRESSAVG: 44403500 50.6681 38.2296 22.7974 38.2296 -59.0613 45.6228 22.7974 45.6228 -16.8654 GPRESSAVG: 44403500 50.4932 39.3173 22.8134 38.8959 -59.3274 45.2535 22.4687 45.4455 -17.1193 TIMING: 44403500 CPU: 53026.7, 0.00925648/step Wall: 53026.7, 0.00925648/step, 14.39 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44403500 1864.7400 10375.9190 6935.5063 95.6640 -81412.7527 635.4640 0.0000 0.0000 24410.9831 -37094.4762 310.2180 -61505.4593 -36913.5913 311.3646 -110.2722 -79.2457 350589.4441 -8.4195 -8.6512 PRESSURE: 44404000 125.951 -129.37 184.89 -129.37 -596.77 -380.733 184.89 -380.733 266.875 GPRESSURE: 44404000 28.0669 -172.936 42.9853 66.4776 -502.744 -436.901 -61.7226 -279.449 279.674 PRESSAVG: 44404000 30.8849 13.0105 -13.4235 13.0105 -15.7641 -12.1069 -13.4235 -12.1069 10.5246 GPRESSAVG: 44404000 30.8883 14.2172 -12.7482 11.5129 -15.6791 -10.1248 -13.4987 -13.7071 9.1299 TIMING: 44404000 CPU: 53031.3, 0.00921868/step Wall: 53031.3, 0.00921868/step, 14.3299 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44404000 1899.8479 10314.5214 6921.7752 99.2286 -81529.2910 799.3858 0.0000 0.0000 24626.4960 -36868.0362 312.9567 -61494.5321 -36694.0927 310.5122 -67.9812 -65.0009 351222.7884 8.5485 8.1130 LDB: ============= START OF LOAD BALANCING ============== 53034.7 LDB: ============== END OF LOAD BALANCING =============== 53034.7 LDB: =============== DONE WITH MIGRATION ================ 53034.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53035.1 LDB: Largest compute 3084 load 0.045541 is 13.9% of average load 0.328717 LDB: Average compute 0.011204 is 3.4% of average load 0.328717 LDB: TIME 53035.1 LOAD: AVG 0.328717 MAX 0.351167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53035.1 LOAD: AVG 0.328717 MAX 0.351167 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53035.1 LOAD: AVG 0.328717 MAX 0.346457 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53035.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53035.1 PRESSURE: 44404500 163.988 -74.6149 -132.646 -74.6149 -203.135 -93.6342 -132.646 -93.6342 62.6832 GPRESSURE: 44404500 264.534 63.459 -249.132 -6.81683 -268.807 -62.7695 -123.021 113.964 37.2574 PRESSAVG: 44404500 79.2395 4.42828 -17.047 4.42828 -28.7893 30.928 -17.047 30.928 10.5421 GPRESSAVG: 44404500 79.2309 5.08066 -17.6796 5.82495 -29.2416 27.424 -16.4792 31.263 9.77999 TIMING: 44404500 CPU: 53035.9, 0.00927185/step Wall: 53035.9, 0.00927185/step, 14.4113 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44404500 1988.0299 10549.9539 6871.3046 89.9312 -81491.1106 713.1403 0.0000 0.0000 24495.9198 -36782.8309 311.2973 -61278.7507 -36601.1954 311.2707 7.8455 10.9950 351153.0509 20.3308 19.9231 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 592.988 -335.797 315.707 -335.797 209.959 85.0965 315.707 85.0965 -101.404 GPRESSURE: 44405000 538.085 -354.517 141.485 -301.389 288.815 -146.335 56.6199 221.79 -95.1421 PRESSAVG: 44405000 26.0615 -11.7616 -49.956 -11.7616 18.2315 -24.6564 -49.956 -24.6564 -30.3261 GPRESSAVG: 44405000 25.2986 -10.1278 -49.4928 -11.0699 17.5487 -23.382 -50.5184 -26.4972 -30.4273 TIMING: 44405000 CPU: 53040.5, 0.009198/step Wall: 53040.5, 0.009198/step, 14.2952 hours remaining, 3913.921875 MB of memory 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 1897.6775 10488.0962 6830.0362 93.2294 -81453.3106 785.6880 0.0000 0.0000 24474.7001 -36883.8832 311.0277 -61358.5833 -36698.1114 311.7013 233.8479 243.9193 351429.8458 4.6556 4.1400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44405000 PRESSURE: 44405500 -120.032 -250.173 -67.7884 -250.173 303.761 88.3562 -67.7884 88.3562 152.402 GPRESSURE: 44405500 -33.6879 -44.9564 -67.6277 -385.402 256.354 79.4589 -25.6041 50.3531 176.093 PRESSAVG: 44405500 -44.8685 60.1677 30.0674 60.1677 27.2529 30.899 30.0674 30.899 29.809 GPRESSAVG: 44405500 -45.641 61.0596 29.4495 59.7928 27.4998 31.1823 31.5997 30.7886 28.9847 TIMING: 44405500 CPU: 53045.1, 0.00919187/step Wall: 53045.1, 0.00919187/step, 14.2844 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44405500 1875.6995 10450.7535 6836.0216 84.2145 -81391.0549 563.9687 0.0000 0.0000 24322.5589 -37257.8382 309.0942 -61580.3971 -37074.0214 310.1765 112.0437 132.9196 349946.1967 4.0645 3.6145 LDB: ============= START OF LOAD BALANCING ============== 53049.4 LDB: ============== END OF LOAD BALANCING =============== 53049.4 LDB: =============== DONE WITH MIGRATION ================ 53049.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53049.8 LDB: Largest compute 732 load 0.044215 is 13.4% of average load 0.329211 LDB: Average compute 0.011234 is 3.4% of average load 0.329211 LDB: TIME 53049.8 LOAD: AVG 0.329211 MAX 0.354898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53049.8 LOAD: AVG 0.329211 MAX 0.354898 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53049.8 LOAD: AVG 0.329211 MAX 0.347085 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53049.8 LDB: =============== DONE WITH MIGRATION ================ 53049.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44406000 -490.629 268.069 133.401 268.069 -174.13 282.957 133.401 282.957 -248.659 GPRESSURE: 44406000 -369.599 156.413 -31.1855 195.422 -205.296 300.816 219.68 204.036 -260.919 PRESSAVG: 44406000 -14.9794 -3.64679 12.5059 -3.64679 8.5231 20.1062 12.5059 20.1062 -3.28427 GPRESSAVG: 44406000 -14.5589 -6.5389 14.041 -4.60666 7.22507 19.9782 14.8689 20.6591 -3.27811 TIMING: 44406000 CPU: 53049.8, 0.00926764/step Wall: 53049.8, 0.00926764/step, 14.4009 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44406000 1869.7189 10434.1751 6900.2040 77.8080 -81520.4999 520.0815 0.0000 0.0000 24572.8524 -37145.6600 312.2750 -61718.5124 -36971.3790 310.1494 -304.4728 -278.6046 349748.8959 -3.2468 -3.5373 PRESSURE: 44406500 -397.563 -103.077 288.463 -103.077 -416.053 -70.0248 288.463 -70.0248 -178.214 GPRESSURE: 44406500 -237.695 -30.3597 238.165 -50.0636 -543.539 -11.2041 522.032 -73.8758 -163.384 PRESSAVG: 44406500 -27.5055 -59.1428 -37.5813 -59.1428 38.3597 -38.5451 -37.5813 -38.5451 -12.4079 GPRESSAVG: 44406500 -26.7489 -58.851 -36.1491 -60.4366 38.0262 -42.1429 -36.6053 -39.9026 -11.3185 TIMING: 44406500 CPU: 53054.4, 0.00934382/step Wall: 53054.4, 0.00934382/step, 14.518 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44406500 1911.8740 10345.0907 6909.8381 90.2545 -81467.6125 589.6068 0.0000 0.0000 24473.3865 -37147.5619 311.0110 -61620.9484 -36961.7689 309.9669 -330.6098 -314.8729 349750.0287 -0.5179 -0.0137 PRESSURE: 44407000 77.696 -149.773 217.806 -149.773 -409.894 -553.199 217.806 -553.199 417.334 GPRESSURE: 44407000 22.5003 50.7485 -26.0577 -79.5861 -232.759 -326.978 200.74 -486.317 312.646 PRESSAVG: 44407000 30.6771 -27.4401 -27.3489 -27.4401 9.4405 27.8501 -27.3489 27.8501 0.049149 GPRESSAVG: 44407000 32.1006 -25.6814 -28.9172 -26.6417 10.741 30.1119 -27.5707 28.0522 -2.23565 TIMING: 44407000 CPU: 53059.1, 0.00927422/step Wall: 53059.1, 0.00927422/step, 14.4085 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44407000 1893.1330 10407.9817 6911.8327 79.8105 -81601.0500 746.4273 0.0000 0.0000 24430.3987 -37131.4660 310.4647 -61561.8647 -36954.4652 310.5779 28.3787 34.1292 350343.1889 13.3889 13.5353 LDB: ============= START OF LOAD BALANCING ============== 53064.3 LDB: ============== END OF LOAD BALANCING =============== 53064.3 LDB: =============== DONE WITH MIGRATION ================ 53064.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53064.7 LDB: Largest compute 3084 load 0.043372 is 13.2% of average load 0.329082 LDB: Average compute 0.011218 is 3.4% of average load 0.329082 LDB: TIME 53064.7 LOAD: AVG 0.329082 MAX 0.353618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53064.7 LOAD: AVG 0.329082 MAX 0.353618 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53064.7 LOAD: AVG 0.329082 MAX 0.346978 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53064.7 LDB: =============== DONE WITH MIGRATION ================ 53064.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44407500 417.414 -230.022 -9.21306 -230.022 -198.802 320.87 -9.21306 320.87 542.766 GPRESSURE: 44407500 446.382 -20.7601 84.0201 -215.881 -24.6182 319.261 -153.661 251.632 391.357 PRESSAVG: 44407500 24.8871 -1.81803 -73.8492 -1.81803 -9.56876 66.3786 -73.8492 66.3786 8.0919 GPRESSAVG: 44407500 23.9289 -2.36364 -71.805 -2.19754 -10.9215 65.4813 -73.0264 66.5487 7.95196 TIMING: 44407500 CPU: 53063.7, 0.00923942/step Wall: 53063.7, 0.00923942/step, 14.3532 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44407500 1927.2319 10463.8136 6826.4668 93.3112 -81443.4439 602.7373 0.0000 0.0000 24436.9131 -37092.9701 310.5475 -61529.8832 -36918.8309 310.2771 253.7925 271.0405 349668.3149 7.8034 6.9864 PRESSURE: 44408000 -44.6565 228.073 -215.239 228.073 -291.723 281.752 -215.239 281.752 26.8672 GPRESSURE: 44408000 53.48 267.868 -32.0516 83.719 -349.274 386.819 -214.959 122.277 -29.4656 PRESSAVG: 44408000 74.7151 44.1159 -45.401 44.1159 -65.3305 22.4497 -45.401 22.4497 -3.8275 GPRESSAVG: 44408000 74.8941 43.7673 -46.9538 43.9222 -65.0393 22.5534 -45.5935 23.7859 -2.8214 TIMING: 44408000 CPU: 53068.3, 0.00927146/step Wall: 53068.3, 0.00927146/step, 14.4017 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44408000 1952.3118 10599.5320 6865.5508 103.2263 -81539.1801 613.8756 0.0000 0.0000 24431.3311 -36973.3525 310.4765 -61404.6836 -36802.0535 310.3206 -103.1706 -108.4199 349599.0748 1.8524 2.3445 PRESSURE: 44408500 122.337 -56.6854 48.9783 -56.6854 412.918 244.79 48.9783 244.79 129.781 GPRESSURE: 44408500 218.833 -165.677 -78.3108 -121.691 470.839 114.722 62.3083 104.774 85.3256 PRESSAVG: 44408500 143.926 2.59132 -45.5862 2.59132 -64.8071 16.5848 -45.5862 16.5848 -0.664322 GPRESSAVG: 44408500 143.698 2.00105 -47.1824 4.72273 -65.5395 15.8805 -44.3956 14.2485 0.603387 TIMING: 44408500 CPU: 53073, 0.0092646/step Wall: 53073, 0.0092646/step, 14.3897 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44408500 1944.6739 10564.4557 6890.1183 99.2261 -81489.5789 696.1766 0.0000 0.0000 24500.7804 -36794.1479 311.3591 -61294.9283 -36615.3300 311.5748 221.6788 258.3325 349128.1739 26.1514 26.2541 LDB: ============= START OF LOAD BALANCING ============== 53079.1 LDB: ============== END OF LOAD BALANCING =============== 53079.1 LDB: =============== DONE WITH MIGRATION ================ 53079.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53079.5 LDB: Largest compute 3083 load 0.044304 is 13.5% of average load 0.327920 LDB: Average compute 0.011185 is 3.4% of average load 0.327920 LDB: TIME 53079.5 LOAD: AVG 0.32792 MAX 0.355031 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53079.5 LOAD: AVG 0.32792 MAX 0.355031 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53079.5 LOAD: AVG 0.32792 MAX 0.345694 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53079.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53079.5 PRESSURE: 44409000 -486.543 78.272 -317.471 78.272 593.341 -124.162 -317.471 -124.162 -819.833 GPRESSURE: 44409000 -379.046 -45.3065 -296.069 -16.7489 417.281 -95.4138 -376.7 -232.866 -722.197 PRESSAVG: 44409000 40.2426 -27.1318 -26.3399 -27.1318 -44.2295 64.2208 -26.3399 64.2208 -10.48 GPRESSAVG: 44409000 40.9841 -27.5929 -27.0665 -28.177 -46.3639 63.283 -26.2102 64.1695 -11.0086 TIMING: 44409000 CPU: 53077.6, 0.0092648/step Wall: 53077.6, 0.0092648/step, 14.3887 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44409000 1960.8008 10633.6706 6832.3401 98.2209 -81682.0925 757.8582 0.0000 0.0000 24480.9336 -36918.2683 311.1069 -61399.2019 -36737.6042 311.8068 -237.6782 -227.9871 351007.2306 -4.8223 -5.4628 PRESSURE: 44409500 290.977 -33.5912 80.6366 -33.5912 -131.749 -118.721 80.6366 -118.721 -316.835 GPRESSURE: 44409500 122.66 -21.9871 110.798 139.432 -117.626 -165.815 23.8293 -150.601 -171.903 PRESSAVG: 44409500 73.6978 -3.42654 -18.9342 -3.42654 -82.9357 52.8766 -18.9342 52.8766 2.26519 GPRESSAVG: 44409500 74.2119 -2.73986 -18.6533 -5.00921 -83.9414 50.7551 -18.3525 51.6385 0.653118 TIMING: 44409500 CPU: 53082.2, 0.0092415/step Wall: 53082.2, 0.0092415/step, 14.3513 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44409500 1908.2701 10567.1907 6864.1727 98.7964 -81617.8262 636.3633 0.0000 0.0000 24403.3284 -37139.7046 310.1207 -61543.0329 -36955.3202 310.6605 -52.5356 -55.6230 349738.0441 -2.3242 -3.0255 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 -174.241 273.539 232.319 273.539 -675.102 97.08 232.319 97.08 154.773 GPRESSURE: 44410000 -106.981 373.097 108.9 236.272 -651.787 52.0354 242.99 -159.725 114.777 PRESSAVG: 44410000 137.862 -54.2848 -50.7674 -54.2848 -78.8565 16.2265 -50.7674 16.2265 11.6037 GPRESSAVG: 44410000 137.377 -53.8351 -52.1637 -52.5528 -80.0747 15.3588 -51.0342 16.6629 11.2051 TIMING: 44410000 CPU: 53086.9, 0.00936478/step Wall: 53086.9, 0.00936478/step, 14.5414 hours remaining, 3913.921875 MB of memory 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 1939.2206 10516.6916 6908.5013 82.3305 -81498.4001 597.8957 0.0000 0.0000 24180.4029 -37273.3576 307.2877 -61453.7605 -37105.0731 310.2503 -231.5235 -214.6637 349612.9937 23.5362 22.8357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44410000 PRESSURE: 44410500 78.8917 -268.05 -123.705 -268.05 351.633 97.0574 -123.705 97.0574 125.005 GPRESSURE: 44410500 171.789 -276.698 -153.294 -188.79 352.505 -3.42453 -105.138 276.379 165.96 PRESSAVG: 44410500 26.4561 -12.1108 -52.3852 -12.1108 -26.395 -24.9812 -52.3852 -24.9812 17.701 GPRESSAVG: 44410500 25.4077 -12.0662 -50.415 -11.9276 -25.0273 -24.5629 -52.3961 -25.3465 17.6765 TIMING: 44410500 CPU: 53091.6, 0.00940867/step Wall: 53091.6, 0.00940867/step, 14.6083 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44410500 1892.6594 10373.3509 6884.6157 87.1656 -81777.1653 812.0302 0.0000 0.0000 24244.3786 -37482.9649 308.1007 -61727.3436 -37308.5433 308.9537 185.1764 230.0848 349975.0910 5.9207 6.0190 LDB: ============= START OF LOAD BALANCING ============== 53094.1 LDB: ============== END OF LOAD BALANCING =============== 53094.1 LDB: =============== DONE WITH MIGRATION ================ 53094.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53094.4 LDB: Largest compute 3084 load 0.045604 is 13.9% of average load 0.328460 LDB: Average compute 0.011211 is 3.4% of average load 0.328460 LDB: TIME 53094.4 LOAD: AVG 0.32846 MAX 0.363418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53094.4 LOAD: AVG 0.32846 MAX 0.363418 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53094.5 LOAD: AVG 0.32846 MAX 0.345827 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53094.5 LDB: =============== DONE WITH MIGRATION ================ 53094.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44411000 -176.646 -24.562 -434.427 -24.562 127.6 -389.566 -434.427 -389.566 182.633 GPRESSURE: 44411000 -106.728 -12.0665 -385.349 22.9187 191.415 -267.736 -452.021 -438.246 95.7337 PRESSAVG: 44411000 -42.1558 -47.6101 -31.0061 -47.6101 -20.4295 -21.4018 -31.0061 -21.4018 13.4493 GPRESSAVG: 44411000 -43.0538 -49.001 -28.7942 -48.2222 -18.6222 -19.796 -29.5531 -22.8188 12.5099 TIMING: 44411000 CPU: 53096.3, 0.00936321/step Wall: 53096.3, 0.00936322/step, 14.5364 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44411000 1896.2312 10478.0631 6868.9273 94.0344 -81377.0293 670.2202 0.0000 0.0000 24226.7868 -37142.7662 307.8772 -61369.5530 -36973.1464 308.9303 44.5290 60.1404 350743.5769 -16.3787 -16.3887 PRESSURE: 44411500 357.789 -517.8 35.0029 -517.8 457.733 -2.72057 35.0029 -2.72057 -156.636 GPRESSURE: 44411500 345.015 -524.697 -48.248 -516.932 387.911 109.939 110.517 118.626 -17.6928 PRESSAVG: 44411500 49.1083 -31.723 -21.5892 -31.723 -13.9853 12.0627 -21.5892 12.0627 4.55649 GPRESSAVG: 44411500 48.3928 -31.8331 -22.3987 -29.4696 -12.5411 11.4599 -23.0886 11.3374 5.15594 TIMING: 44411500 CPU: 53101, 0.00940572/step Wall: 53101, 0.00940572/step, 14.6011 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44411500 1929.0014 10377.4529 6912.2388 92.6179 -81785.2423 830.3012 0.0000 0.0000 24368.2262 -37275.4040 309.6746 -61643.6302 -37105.0242 310.3307 219.6285 238.4110 349440.2142 13.2265 13.6692 PRESSURE: 44412000 244.517 -170.009 247.458 -170.009 -294.099 286.763 247.458 286.763 -357.38 GPRESSURE: 44412000 239.844 -35.9456 409.23 51.4731 -169.894 284.471 224.982 331.293 -376.871 PRESSAVG: 44412000 -0.633889 -26.7436 4.24572 -26.7436 9.58642 -1.90051 4.24572 -1.90051 1.00856 GPRESSAVG: 44412000 -1.80764 -26.3702 3.31067 -28.3258 9.6082 -2.97097 5.83341 -2.43961 1.74024 TIMING: 44412000 CPU: 53105.7, 0.00933029/step Wall: 53105.7, 0.00933029/step, 14.4827 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44412000 1967.3752 10405.4149 6821.3919 96.4370 -81446.8321 638.4109 0.0000 0.0000 24194.0587 -37323.7434 307.4612 -61517.8021 -37143.6664 309.1570 -135.6542 -102.3070 350194.0894 3.3204 3.1803 LDB: ============= START OF LOAD BALANCING ============== 53109 LDB: ============== END OF LOAD BALANCING =============== 53109 LDB: =============== DONE WITH MIGRATION ================ 53109 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53109.4 LDB: Largest compute 3083 load 0.044170 is 13.5% of average load 0.327494 LDB: Average compute 0.011195 is 3.4% of average load 0.327494 LDB: TIME 53109.4 LOAD: AVG 0.327494 MAX 0.357291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53109.4 LOAD: AVG 0.327494 MAX 0.357291 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53109.4 LOAD: AVG 0.327494 MAX 0.344525 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53109.4 LDB: =============== DONE WITH MIGRATION ================ 53109.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44412500 311.179 -114.838 -151.764 -114.838 -321.628 83.0108 -151.764 83.0108 77.2993 GPRESSURE: 44412500 245.518 -127.872 -55.1514 -172.78 -223.141 50.4408 -238.601 63.5443 100.586 PRESSAVG: 44412500 41.7526 16.8447 7.7201 16.8447 -31.3344 6.8362 7.7201 6.8362 13.8034 GPRESSAVG: 44412500 39.8255 17.6013 7.98745 16.1214 -30.8559 9.23037 7.57649 2.8258 13.814 TIMING: 44412500 CPU: 53110.3, 0.00931529/step Wall: 53110.3, 0.00931529/step, 14.4581 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44412500 1928.3158 10395.7375 6849.5893 95.6080 -81732.7558 846.8684 0.0000 0.0000 24410.6942 -37205.9426 310.2143 -61616.6368 -37020.7942 309.3049 22.2834 40.9879 349615.3056 8.0739 7.5945 PRESSURE: 44413000 -714.74 -27.5214 -130.097 -27.5214 -211.947 -122.898 -130.097 -122.898 -124.055 GPRESSURE: 44413000 -559.333 80.633 -104.536 107.462 -240.012 131.502 -142.133 -169.629 -177.443 PRESSAVG: 44413000 34.6795 -13.5468 -29.176 -13.5468 13.5268 7.51281 -29.176 7.51281 -13.616 GPRESSAVG: 44413000 35.9451 -14.1901 -30.4119 -13.9329 11.3835 6.81885 -29.9228 9.31943 -12.3723 TIMING: 44413000 CPU: 53115.1, 0.00948169/step Wall: 53115.1, 0.0094817/step, 14.7151 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44413000 1893.4163 10393.9076 6843.5454 89.1840 -81408.5160 654.3805 0.0000 0.0000 24419.3145 -37114.7677 310.3238 -61534.0822 -36937.7320 310.8378 -350.2478 -325.5963 350929.2626 11.5301 11.6521 PRESSURE: 44413500 63.3756 -285.799 20.578 -285.799 -40.2142 102.491 20.578 102.491 8.93188 GPRESSURE: 44413500 64.8377 -147.501 -88.9997 -333.276 -71.658 319.437 -65.4085 58.369 136.845 PRESSAVG: 44413500 59.9944 -21.3645 -59.8076 -21.3645 0.726679 8.76227 -59.8076 8.76227 -6.58077 GPRESSAVG: 44413500 59.1033 -20.1445 -60.0553 -22.0625 1.92515 10.6774 -58.0532 7.01783 -6.45172 TIMING: 44413500 CPU: 53119.8, 0.00950551/step Wall: 53119.8, 0.00950551/step, 14.7507 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44413500 1910.7178 10313.7931 6926.9165 86.6794 -81572.6299 627.8278 0.0000 0.0000 24487.7757 -37218.9196 311.1938 -61706.6953 -37045.6345 309.4192 10.6978 43.3415 349492.6312 18.0468 18.1922 LDB: ============= START OF LOAD BALANCING ============== 53124.2 LDB: ============== END OF LOAD BALANCING =============== 53124.2 LDB: =============== DONE WITH MIGRATION ================ 53124.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53124.6 LDB: Largest compute 798 load 0.042964 is 13.1% of average load 0.327153 LDB: Average compute 0.011223 is 3.4% of average load 0.327153 LDB: TIME 53124.6 LOAD: AVG 0.327153 MAX 0.368418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53124.6 LOAD: AVG 0.327153 MAX 0.368418 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53124.6 LOAD: AVG 0.327153 MAX 0.344632 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53124.6 LDB: =============== DONE WITH MIGRATION ================ 53124.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44414000 -446.878 -238.78 -175.39 -238.78 -76.8674 91.1188 -175.39 91.1188 150.283 GPRESSURE: 44414000 -263.4 -151.69 -86.2545 -171.08 -102.783 -19.3855 86.7104 146.237 47.2813 PRESSAVG: 44414000 22.0482 0.80761 -49.7469 0.80761 -29.0914 13.8424 -49.7469 13.8424 7.60033 GPRESSAVG: 44414000 21.8481 -0.446765 -48.5593 -0.837909 -30.0573 12.9803 -50.2066 15.8769 7.27033 TIMING: 44414000 CPU: 53124.5, 0.00946604/step Wall: 53124.5, 0.00946604/step, 14.6881 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44414000 1869.2836 10390.1216 6863.0366 97.4266 -81353.5717 543.7717 0.0000 0.0000 24357.9628 -37231.9688 309.5442 -61589.9316 -37058.7131 309.4725 -124.4874 -106.3006 349351.9269 0.1857 -0.3129 PRESSURE: 44414500 504.65 -295.733 -151.106 -295.733 -143.38 335.066 -151.106 335.066 -75.4018 GPRESSURE: 44414500 397.604 -348.395 -187.242 -261.923 -86.2703 394.75 -80.8506 208.962 -18.9977 PRESSAVG: 44414500 13.3113 -38.7273 7.30186 -38.7273 20.3275 -13.0049 7.30186 -13.0049 -28.8902 GPRESSAVG: 44414500 14.3786 -38.8619 7.50045 -37.5454 20.4635 -13.6238 5.23555 -13.7259 -29.8358 TIMING: 44414500 CPU: 53129.2, 0.00926926/step Wall: 53129.2, 0.00926926/step, 14.3815 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44414500 1943.1430 10363.1183 6921.9324 100.3257 -81447.3722 748.5030 0.0000 0.0000 24273.1254 -37097.2244 308.4660 -61370.3498 -36915.8781 309.9979 95.2894 97.4455 350580.8541 1.5829 1.6688 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 77.8355 103.239 -372.62 103.239 61.9944 -54.3477 -372.62 -54.3477 -167.456 GPRESSURE: 44415000 -64.3206 -75.9959 -246.181 132.2 255.551 65.1643 -284.713 -2.8706 -118.702 PRESSAVG: 44415000 -14.3718 4.93481 -28.9089 4.93481 33.9298 -37.0342 -28.9089 -37.0342 2.61816 GPRESSAVG: 44415000 -12.9012 5.6676 -28.676 7.1313 35.2361 -38.1345 -30.2992 -35.2675 1.37069 TIMING: 44415000 CPU: 53133.8, 0.00923834/step Wall: 53133.8, 0.00923834/step, 14.3323 hours remaining, 3913.921875 MB of memory 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 1865.9904 10507.3008 6892.7438 91.0742 -81451.8545 559.9293 0.0000 0.0000 24384.8068 -37150.0092 309.8853 -61534.8159 -36961.5770 310.0342 -9.2086 24.1760 349953.0281 7.3920 7.9019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44415000 LDB: ============= START OF LOAD BALANCING ============== 53139 LDB: ============== END OF LOAD BALANCING =============== 53139 LDB: =============== DONE WITH MIGRATION ================ 53139 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53139.4 LDB: Largest compute 3083 load 0.042822 is 13.0% of average load 0.329394 LDB: Average compute 0.011269 is 3.4% of average load 0.329394 LDB: TIME 53139.4 LOAD: AVG 0.329394 MAX 0.351314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53139.4 LOAD: AVG 0.329394 MAX 0.351314 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53139.4 LOAD: AVG 0.329394 MAX 0.34693 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53139.4 LDB: =============== DONE WITH MIGRATION ================ 53139.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44415500 -336.888 205.292 404.08 205.292 293.756 30.1115 404.08 30.1115 274.437 GPRESSURE: 44415500 -235.491 120.586 579.992 40.5167 302.762 -5.40347 326.899 94.2338 143.809 PRESSAVG: 44415500 -15.0914 8.86767 -95.5437 8.86767 59.506 -11.5478 -95.5437 -11.5478 2.69364 GPRESSAVG: 44415500 -14.4292 8.93804 -95.2578 6.7422 60.0799 -10.1654 -94.2246 -12.7886 3.48463 TIMING: 44415500 CPU: 53138.4, 0.00929774/step Wall: 53138.4, 0.00929774/step, 14.4231 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44415500 1921.2716 10623.7748 6869.8753 90.1267 -81244.4790 461.3561 0.0000 0.0000 24365.6672 -36912.4073 309.6421 -61278.0745 -36743.7404 310.4105 77.1014 70.3602 350089.2063 15.7028 16.3785 PRESSURE: 44416000 -918.214 -184.639 -141.106 -184.639 -10.3455 6.91182 -141.106 6.91182 126.581 GPRESSURE: 44416000 -795.503 -59.1303 63.7668 -254.818 -80.288 -39.8645 -132.263 129.409 196.981 PRESSAVG: 44416000 -17.874 -23.5458 -11.0144 -23.5458 -21.7895 -16.7306 -11.0144 -16.7306 12.3844 GPRESSAVG: 44416000 -16.4408 -23.9356 -9.43384 -23.341 -21.5241 -19.1104 -9.38579 -15.7472 11.5931 TIMING: 44416000 CPU: 53143, 0.00920244/step Wall: 53143, 0.00920244/step, 14.274 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44416000 1865.1486 10361.8900 6892.4712 105.1933 -81169.7524 481.7289 0.0000 0.0000 24460.8721 -37002.4484 310.8519 -61463.3204 -36819.2010 310.8653 -267.3260 -226.2701 351944.0355 -9.0930 -8.7906 PRESSURE: 44416500 35.3362 245.6 -88.047 245.6 14.7464 -11.9391 -88.047 -11.9391 -121.708 GPRESSURE: 44416500 23.0634 158.142 -159.939 376.767 237.843 148.393 -45.1746 11.6164 -183.732 PRESSAVG: 44416500 -30.2729 -31.4272 -46.6396 -31.4272 10.9032 -22.605 -46.6396 -22.605 -17.9732 GPRESSAVG: 44416500 -30.4227 -32.4445 -47.416 -34.0481 11.323 -19.1444 -47.7396 -22.8651 -17.5309 TIMING: 44416500 CPU: 53147.7, 0.00922191/step Wall: 53147.7, 0.00922191/step, 14.3029 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44416500 1866.4371 10510.7526 6845.2754 91.0791 -81501.2900 662.1354 0.0000 0.0000 24447.5913 -37078.0191 310.6832 -61525.6104 -36897.6338 310.3659 -23.8750 25.7246 350415.7418 -12.4477 -12.2102 LDB: ============= START OF LOAD BALANCING ============== 53153.8 LDB: ============== END OF LOAD BALANCING =============== 53153.8 LDB: =============== DONE WITH MIGRATION ================ 53153.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53154.2 LDB: Largest compute 3084 load 0.043153 is 13.2% of average load 0.327516 LDB: Average compute 0.011214 is 3.4% of average load 0.327516 LDB: TIME 53154.2 LOAD: AVG 0.327516 MAX 0.350852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53154.2 LOAD: AVG 0.327516 MAX 0.350852 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53154.2 LOAD: AVG 0.327516 MAX 0.34448 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53154.2 LDB: =============== DONE WITH MIGRATION ================ 53154.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44417000 1.89116 -273.046 -120.813 -273.046 -48.2191 -98.0487 -120.813 -98.0487 61.8249 GPRESSURE: 44417000 8.76869 -229.262 8.69262 -417.353 -85.5579 -4.07839 51.8457 -159.999 120.352 PRESSAVG: 44417000 22.9569 18.0362 -34.1762 18.0362 24.1817 -45.8656 -34.1762 -45.8656 7.77725 GPRESSAVG: 44417000 23.0133 17.5011 -31.6182 19.1949 24.2153 -46.86 -32.3018 -46.6163 8.43204 TIMING: 44417000 CPU: 53152.3, 0.00929961/step Wall: 53152.3, 0.00929961/step, 14.4221 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44417000 1947.3046 10434.2217 6877.3803 90.6925 -81673.8254 582.3745 0.0000 0.0000 24366.4978 -37375.3539 309.6526 -61741.8517 -37189.9904 309.7691 5.1657 14.5210 349611.0818 18.3053 18.5535 PRESSURE: 44417500 -902.677 286.099 -118.992 286.099 -417.088 259.031 -118.992 259.031 515.825 GPRESSURE: 44417500 -785.569 318.822 33.4435 225.577 -363.844 111.504 -197.008 -36.4297 433.279 PRESSAVG: 44417500 24.3545 31.9426 9.37614 31.9426 -7.7676 -16.3749 9.37614 -16.3749 -27.1147 GPRESSAVG: 44417500 24.4842 30.0436 10.9509 31.6865 -6.62506 -16.6362 9.79153 -15.8636 -27.6131 TIMING: 44417500 CPU: 53156.9, 0.00926425/step Wall: 53156.9, 0.00926425/step, 14.366 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44417500 1917.6682 10335.6462 6878.6234 101.0373 -81619.3805 583.8643 0.0000 0.0000 24489.4634 -37313.0777 311.2153 -61802.5410 -37134.3814 309.7980 -267.9801 -238.7114 350153.0381 -3.5093 -3.2513 PRESSURE: 44418000 -400.931 -53.0117 100.452 -53.0117 274.118 312.79 100.452 312.79 105.131 GPRESSURE: 44418000 -180.631 134.187 128.114 7.47374 268.306 226.954 90.8727 357.336 16.0857 PRESSAVG: 44418000 -40.2728 -47.8572 30.8176 -47.8572 -15.6288 -25.7963 30.8176 -25.7963 7.2446 GPRESSAVG: 44418000 -41.9873 -49.0482 29.9308 -49.1867 -15.4879 -25.3986 30.3364 -25.0458 7.20124 TIMING: 44418000 CPU: 53161.5, 0.00920155/step Wall: 53161.5, 0.00920155/step, 14.2675 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44418000 1923.6307 10563.8451 6870.1400 90.4108 -81326.2103 586.8658 0.0000 0.0000 24317.5372 -36973.7807 309.0304 -61291.3179 -36804.4256 310.0173 -7.2271 34.5871 350626.2463 -16.2190 -16.7580 PRESSURE: 44418500 -553.138 -340.439 307.333 -340.439 55.1051 350.005 307.333 350.005 -196.047 GPRESSURE: 44418500 -418.405 -275.805 405.233 -177.348 -54.1069 142.509 172.327 329.677 -264 PRESSAVG: 44418500 33.2089 -11.8363 16.045 -11.8363 5.30937 25.5424 16.045 25.5424 8.44453 GPRESSAVG: 44418500 31.4526 -10.1923 16.3095 -10.5094 4.16406 25.016 16.769 24.6278 9.9487 TIMING: 44418500 CPU: 53166.2, 0.00925295/step Wall: 53166.2, 0.00925295/step, 14.3459 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44418500 1863.2548 10325.5724 6865.9799 85.7974 -81338.1586 507.7841 0.0000 0.0000 24367.9408 -37321.8292 309.6710 -61689.7700 -37141.9690 309.6304 -231.3600 -245.5039 351349.2314 15.6543 15.1885 LDB: ============= START OF LOAD BALANCING ============== 53168.6 LDB: ============== END OF LOAD BALANCING =============== 53168.6 LDB: =============== DONE WITH MIGRATION ================ 53168.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53169 LDB: Largest compute 3083 load 0.044724 is 13.6% of average load 0.328147 LDB: Average compute 0.011200 is 3.4% of average load 0.328147 LDB: TIME 53169 LOAD: AVG 0.328147 MAX 0.359435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53169 LOAD: AVG 0.328147 MAX 0.359435 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53169 LOAD: AVG 0.328147 MAX 0.345637 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53169 LDB: =============== DONE WITH MIGRATION ================ 53169 Info: useSync: 1 useProxySync: 0 PRESSURE: 44419000 59.359 -60.4409 27.2253 -60.4409 34.6869 -108.772 27.2253 -108.772 -46.5148 GPRESSURE: 44419000 1.31762 32.4978 -136.221 -197.1 171.203 -224.47 -38.0705 -128.71 -5.53144 PRESSAVG: 44419000 11.805 59.1859 -15.1839 59.1859 78.6821 -31.567 -15.1839 -31.567 10.4171 GPRESSAVG: 44419000 12.3113 61.179 -15.7343 54.5827 79.5029 -30.6286 -15.2841 -29.8835 10.9502 TIMING: 44419000 CPU: 53170.8, 0.00922582/step Wall: 53170.8, 0.00922581/step, 14.3026 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44419000 1857.1790 10431.2894 6949.5290 97.5100 -81447.6438 722.1042 0.0000 0.0000 24411.2241 -36978.8081 310.2210 -61390.0322 -36802.5869 309.1647 15.8437 55.6630 349689.0216 33.6347 34.2548 PRESSURE: 44419500 -75.1503 11.8424 14.3889 11.8424 214.256 -97.3357 14.3889 -97.3357 -676.57 GPRESSURE: 44419500 -101.236 131.562 -87.9496 -32.9959 178.529 -14.5913 17.5964 -241.783 -524.026 PRESSAVG: 44419500 -17.6768 3.86419 -28.5739 3.86419 -4.12309 -45.7135 -28.5739 -45.7135 -13.4156 GPRESSAVG: 44419500 -17.5604 1.60517 -27.0966 6.61316 -7.19086 -43.5487 -28.6791 -46.7051 -14.4137 TIMING: 44419500 CPU: 53175.4, 0.0092692/step Wall: 53175.4, 0.0092692/step, 14.3685 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44419500 1896.9289 10428.4389 6904.4170 92.1413 -81255.0524 651.1453 0.0000 0.0000 24369.0304 -36912.9508 309.6848 -61281.9812 -36746.4699 311.2797 -179.1547 -148.9111 351679.0987 -11.7385 -13.0550 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 20.983 -26.3982 -29.984 -26.3982 -106.119 -3.93619 -29.984 -3.93619 395.377 GPRESSURE: 44420000 84.9738 -76.729 40.0984 46.7589 -65.4168 -7.54316 183.329 96.4592 380.432 PRESSAVG: 44420000 14.59 -46.0095 -1.84913 -46.0095 -77.3535 24.5078 -1.84913 24.5078 -5.00335 GPRESSAVG: 44420000 14.5627 -44.9858 -2.1673 -45.379 -78.5025 24.9921 -3.94059 27.6384 -5.78735 TIMING: 44420000 CPU: 53180, 0.0092675/step Wall: 53180, 0.0092675/step, 14.3646 hours remaining, 3913.921875 MB of memory 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 1954.9225 10418.4116 6917.0082 94.9892 -81750.0245 970.5185 0.0000 0.0000 24458.5671 -36935.6075 310.8227 -61394.1745 -36759.7049 310.8684 103.4137 133.3296 350121.2715 -22.5889 -23.2424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44420000 LDB: ============= START OF LOAD BALANCING ============== 53183.4 LDB: ============== END OF LOAD BALANCING =============== 53183.4 LDB: =============== DONE WITH MIGRATION ================ 53183.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53183.8 LDB: Largest compute 454 load 0.043070 is 13.1% of average load 0.328209 LDB: Average compute 0.011173 is 3.4% of average load 0.328209 LDB: TIME 53183.8 LOAD: AVG 0.328209 MAX 0.35572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53183.8 LOAD: AVG 0.328209 MAX 0.35572 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53183.8 LOAD: AVG 0.328209 MAX 0.345823 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53183.8 LDB: =============== DONE WITH MIGRATION ================ 53183.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44420500 -235.408 -149.752 -98.5645 -149.752 -398.264 -117.997 -98.5645 -117.997 41.0555 GPRESSURE: 44420500 -293.04 6.43841 -0.225587 -126.646 -220.572 -50.1391 -176.445 -245.007 35.9777 PRESSAVG: 44420500 -34.2301 -11.7125 31.8108 -11.7125 -2.11736 30.6469 31.8108 30.6469 -25.4945 GPRESSAVG: 44420500 -34.5939 -12.6859 31.0315 -12.3206 -2.79155 32.2686 33.1666 28.4125 -24.5506 TIMING: 44420500 CPU: 53184.7, 0.00930494/step Wall: 53184.7, 0.00930494/step, 14.4214 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44420500 1926.3292 10389.0986 6839.1634 90.0516 -81231.4915 651.4581 0.0000 0.0000 24394.3782 -36941.0123 310.0069 -61335.3905 -36753.5176 310.9300 -197.5390 -159.2116 352585.4561 -20.6140 -20.6454 PRESSURE: 44421000 -549.895 -306.729 -26.1043 -306.729 -182.649 -106.386 -26.1043 -106.386 -235.178 GPRESSURE: 44421000 -431.737 -130.029 106.881 -398.134 -359.573 -36.2896 -30.1306 -17.7641 -155.395 PRESSAVG: 44421000 -15.9928 -11.0707 -14.9093 -11.0707 38.06 21 -14.9093 21 44.057 GPRESSAVG: 44421000 -16.09 -9.05534 -15.0006 -10.8269 39.6184 20.3033 -14.0316 23.1546 44.4719 TIMING: 44421000 CPU: 53189.3, 0.00924131/step Wall: 53189.3, 0.00924131/step, 14.3215 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44421000 1893.1372 10390.8935 6832.2090 92.5329 -81265.3158 546.3871 0.0000 0.0000 24499.0958 -37011.0601 311.3377 -61510.1560 -36839.7665 311.2634 -322.5739 -315.5683 351979.9518 22.0414 22.6668 PRESSURE: 44421500 220.821 -357.67 -242.86 -357.67 -300.623 148.975 -242.86 148.975 -337.398 GPRESSURE: 44421500 374.228 -475.245 -363.854 -202.487 -356.929 263.438 -222.506 112.948 -380.488 PRESSAVG: 44421500 17.0107 -22.9648 -1.96615 -22.9648 -15.408 -17.8309 -1.96615 -17.8309 -7.7589 GPRESSAVG: 44421500 17.1889 -22.2714 -1.7687 -22.5895 -17.0222 -17.9584 -4.09394 -18.5504 -8.98644 TIMING: 44421500 CPU: 53193.9, 0.00924736/step Wall: 53193.9, 0.00924736/step, 14.3296 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44421500 1955.4335 10499.9780 6931.2412 82.3782 -81255.0188 323.6372 0.0000 0.0000 24373.8021 -37088.5487 309.7454 -61462.3507 -36913.3648 310.2634 -139.0667 -121.0630 349832.7020 -2.0521 -2.9399 LDB: ============= START OF LOAD BALANCING ============== 53198.3 LDB: ============== END OF LOAD BALANCING =============== 53198.3 LDB: =============== DONE WITH MIGRATION ================ 53198.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53198.6 LDB: Largest compute 3083 load 0.043699 is 13.3% of average load 0.328795 LDB: Average compute 0.011267 is 3.4% of average load 0.328795 LDB: TIME 53198.6 LOAD: AVG 0.328795 MAX 0.357055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53198.6 LOAD: AVG 0.328795 MAX 0.357055 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53198.6 LOAD: AVG 0.328795 MAX 0.345913 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53198.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53198.6 PRESSURE: 44422000 8.36472 -2.85805 290.282 -2.85805 -628.982 5.18209 290.282 5.18209 136.787 GPRESSURE: 44422000 -67.6749 -104.43 212.986 67.7667 -590.159 -96.9438 372.258 -25.4094 216.299 PRESSAVG: 44422000 -23.8926 -8.03907 66.6884 -8.03907 54.2871 25.4139 66.6884 25.4139 -20.3068 GPRESSAVG: 44422000 -22.6791 -7.42467 67.5268 -9.80009 53.9446 27.3777 67.043 25.687 -20.948 TIMING: 44422000 CPU: 53198.6, 0.00928279/step Wall: 53198.6, 0.00928279/step, 14.3832 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44422000 1899.4468 10359.6502 6883.3962 92.3774 -81673.0376 725.7732 0.0000 0.0000 24262.4689 -37449.9249 308.3306 -61712.3938 -37268.2111 309.4350 -161.2769 -147.1781 350397.2948 3.3626 3.4391 PRESSURE: 44422500 -80.1436 -326.931 -195.781 -326.931 -124.627 128.147 -195.781 128.147 -105.72 GPRESSURE: 44422500 96.6305 -300.957 -111.71 -376.55 -91.4184 52.4115 -195.055 -7.19503 -226.474 PRESSAVG: 44422500 -72.233 23.3756 29.8595 23.3756 42.3995 -31.4501 29.8595 -31.4501 23.3049 GPRESSAVG: 44422500 -73.3977 22.8823 29.5766 25.6643 41.5262 -30.9638 28.8397 -31.8603 26.1036 TIMING: 44422500 CPU: 53203.2, 0.00932008/step Wall: 53203.2, 0.00932008/step, 14.4397 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44422500 1948.5938 10380.3018 6843.7067 92.1774 -81496.1579 607.1503 0.0000 0.0000 24407.5709 -37216.6570 310.1746 -61624.2279 -37036.1753 308.5089 -103.4969 -73.7538 351066.4250 -2.1762 -1.9226 PRESSURE: 44423000 382.782 -195.372 143.584 -195.372 289.581 289.629 143.584 289.629 201.174 GPRESSURE: 44423000 409.333 -293.527 179.666 -142.893 369.816 270.73 236.969 355.814 136.978 PRESSAVG: 44423000 -29.3961 -6.64896 11.9965 -6.64896 10.0541 41.2046 11.9965 41.2046 24.16 GPRESSAVG: 44423000 -28.9183 -9.26128 11.365 -6.85959 10.9709 40.1395 14.0623 41.6665 24.3373 TIMING: 44423000 CPU: 53207.9, 0.00923172/step Wall: 53207.9, 0.00923172/step, 14.3015 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44423000 1810.3630 10371.9701 6878.0399 94.8066 -81529.9020 795.3983 0.0000 0.0000 24532.8159 -37046.5082 311.7662 -61579.3241 -36858.9661 309.9467 291.1789 305.3759 350915.7751 1.6060 2.1300 LDB: ============= START OF LOAD BALANCING ============== 53213.1 LDB: ============== END OF LOAD BALANCING =============== 53213.1 LDB: =============== DONE WITH MIGRATION ================ 53213.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53213.5 LDB: Largest compute 3084 load 0.045727 is 13.9% of average load 0.328359 LDB: Average compute 0.011198 is 3.4% of average load 0.328359 LDB: TIME 53213.5 LOAD: AVG 0.328359 MAX 0.354583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53213.5 LOAD: AVG 0.328359 MAX 0.354583 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53213.5 LOAD: AVG 0.328359 MAX 0.345694 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53213.5 LDB: =============== DONE WITH MIGRATION ================ 53213.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44423500 533.568 136.564 -113.253 136.564 193.929 -478.332 -113.253 -478.332 217.242 GPRESSURE: 44423500 529.931 70.5558 -57.4881 261.632 231.902 -455.433 -90.6495 -394.681 211.767 PRESSAVG: 44423500 -30.6069 0.281689 -27.1977 0.281689 5.25486 62.2131 -27.1977 62.2131 -2.61865 GPRESSAVG: 44423500 -29.0373 3.72813 -26.7981 -0.587233 3.60196 63.4455 -27.7145 62.239 -3.26357 TIMING: 44423500 CPU: 53212.5, 0.00927777/step Wall: 53212.5, 0.00927777/step, 14.3715 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44423500 1911.0823 10347.9983 6889.1491 87.3885 -81288.4295 632.1414 0.0000 0.0000 24434.7822 -36985.8876 310.5204 -61420.6698 -36810.5074 309.7907 314.9128 324.5335 351682.2205 -9.3236 -9.5663 PRESSURE: 44424000 -582.998 376.107 223.082 376.107 -267.508 114.249 223.082 114.249 63.5713 GPRESSURE: 44424000 -501.272 379.218 134.596 270.895 -249.507 -2.91445 319.169 146.254 -16.0457 PRESSAVG: 44424000 37.9715 20.7243 -5.03797 20.7243 -55.2073 37.563 -5.03797 37.563 18.2422 GPRESSAVG: 44424000 35.8176 20.1131 -5.88667 20.9294 -53.8313 35.9622 -5.93131 39.5145 19.1544 TIMING: 44424000 CPU: 53217.1, 0.00925923/step Wall: 53217.1, 0.00925923/step, 14.3415 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44424000 1885.6978 10366.0936 6875.6326 98.3878 -81608.7378 740.6082 0.0000 0.0000 24677.5569 -36964.7610 313.6056 -61642.3178 -36784.0549 310.9195 -262.3116 -255.6082 351220.3186 0.3355 0.3802 PRESSURE: 44424500 799.243 -62.7309 20.1093 -62.7309 1146.61 62.4637 20.1093 62.4637 -59.5846 GPRESSURE: 44424500 716.268 -79.4169 -74.4878 -4.55263 1171.25 -149.763 225.399 31.3436 51.4424 PRESSAVG: 44424500 1.56305 -26.2192 -20.0953 -26.2192 14.1554 68.3253 -20.0953 68.3253 9.82455 GPRESSAVG: 44424500 2.1129 -26.773 -20.2458 -26.6584 14.6725 67.6754 -18.9081 70.6788 9.59333 TIMING: 44424500 CPU: 53221.8, 0.00934761/step Wall: 53221.8, 0.00934761/step, 14.4771 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44424500 1848.1562 10555.4618 6860.5039 90.0901 -81764.8683 894.9652 0.0000 0.0000 24346.7535 -37168.9376 309.4017 -61515.6911 -36999.9925 310.3657 628.7569 646.3200 350398.1238 8.5143 8.7929 LDB: ============= START OF LOAD BALANCING ============== 53228 LDB: ============== END OF LOAD BALANCING =============== 53228 LDB: =============== DONE WITH MIGRATION ================ 53228 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53228.3 LDB: Largest compute 454 load 0.043382 is 13.2% of average load 0.328142 LDB: Average compute 0.011199 is 3.4% of average load 0.328142 LDB: TIME 53228.3 LOAD: AVG 0.328142 MAX 0.351569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53228.4 LOAD: AVG 0.328142 MAX 0.351569 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53228.4 LOAD: AVG 0.328142 MAX 0.34569 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53228.4 LDB: =============== DONE WITH MIGRATION ================ 53228.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44425000 WRITING COORDINATES TO RESTART FILE AT STEP 44425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44425000 -666.107 118.105 -405.332 118.105 32.9903 -61.1468 -405.332 -61.1468 -175.036 GPRESSURE: 44425000 -727.088 186.032 -556.423 266.378 137.073 -237.522 -504.397 -148.226 -105.062 PRESSAVG: 44425000 -26.7183 25.6254 -39.1349 25.6254 15.9126 78.862 -39.1349 78.862 -10.2183 GPRESSAVG: 44425000 -26.1882 24.3803 -40.0703 25.7434 14.8694 78.7915 -39.0576 77.8517 -10.5937 TIMING: 44425000 CPU: 53226.5, 0.00931786/step Wall: 53226.5, 0.00931786/step, 14.4297 hours remaining, 3913.921875 MB of memory 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 1924.4584 10512.8191 6931.6652 76.7078 -81374.0276 616.3553 0.0000 0.0000 24252.6692 -37059.3525 308.2061 -61312.0217 -36883.4848 310.3868 -269.3842 -231.6923 350859.7731 -7.0080 -7.3042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44425000 PRESSURE: 44425500 -41.7424 -404.798 -182.189 -404.798 -44.7811 214.372 -182.189 214.372 376.634 GPRESSURE: 44425500 36.5081 -468.813 -224.59 -461.202 -146.382 341.205 -24.5784 155.633 478.176 PRESSAVG: 44425500 9.92774 53.0817 -28.2712 53.0817 -41.6119 6.64845 -28.2712 6.64845 -1.55267 GPRESSAVG: 44425500 11.6985 53.2905 -29.552 50.9818 -42.8654 6.94833 -27.6601 6.37266 -1.89211 TIMING: 44425500 CPU: 53231.1, 0.00922312/step Wall: 53231.1, 0.00922312/step, 14.2817 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44425500 1849.3744 10461.1898 6855.4638 83.2068 -81308.5124 665.2297 0.0000 0.0000 24322.8287 -37071.2192 309.0977 -61394.0479 -36901.4689 310.1922 96.7034 122.7671 352167.3630 -11.0790 -11.0197 PRESSURE: 44426000 -92.6203 234.767 225.511 234.767 -456.542 49.6328 225.511 49.6328 290.618 GPRESSURE: 44426000 65.0564 55.6958 164.299 75.2598 -508.365 147.244 310.761 11.5104 217.561 PRESSAVG: 44426000 39.0906 15.9883 -10.572 15.9883 23.1245 124.623 -10.572 124.623 -13.249 GPRESSAVG: 44426000 40.1928 18.5925 -9.66412 14.9802 21.9082 124.958 -9.79393 124.973 -13.3411 TIMING: 44426000 CPU: 53235.7, 0.00927091/step Wall: 53235.7, 0.00927091/step, 14.3545 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44426000 1882.9690 10361.7720 6858.3374 99.4401 -81261.1803 462.5684 0.0000 0.0000 24545.8153 -37050.2782 311.9314 -61596.0935 -36871.8233 309.9305 -86.1814 -75.2493 351146.7448 16.3220 16.2533 PRESSURE: 44426500 146.52 -323.545 164.146 -323.545 326.217 186.715 164.146 186.715 213.582 GPRESSURE: 44426500 189.034 -240.792 -30.192 -441.845 347.724 91.0031 323.728 28.874 230.473 PRESSAVG: 44426500 -8.4908 24.4892 51.0394 24.4892 42.9552 90.42 51.0394 90.42 21.4889 GPRESSAVG: 44426500 -9.30472 24.0594 51.0439 25.9898 43.949 90.3 50.1797 90.5842 19.3169 TIMING: 44426500 CPU: 53240.4, 0.00931438/step Wall: 53240.4, 0.00931438/step, 14.4205 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44426500 1888.4117 10493.3568 6880.7166 80.4281 -81681.7537 726.1258 0.0000 0.0000 24506.8962 -37105.8185 311.4368 -61612.7147 -36933.1474 309.8961 228.7730 255.7439 350493.1934 18.6511 17.9870 LDB: ============= START OF LOAD BALANCING ============== 53242.8 LDB: ============== END OF LOAD BALANCING =============== 53242.8 LDB: =============== DONE WITH MIGRATION ================ 53242.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53243.2 LDB: Largest compute 732 load 0.045413 is 13.8% of average load 0.329056 LDB: Average compute 0.011221 is 3.4% of average load 0.329056 LDB: TIME 53243.2 LOAD: AVG 0.329056 MAX 0.353745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53243.2 LOAD: AVG 0.329056 MAX 0.353745 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53243.2 LOAD: AVG 0.329056 MAX 0.346349 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53243.2 LDB: =============== DONE WITH MIGRATION ================ 53243.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44427000 448.026 94.4579 -19.0782 94.4579 153.076 -404.48 -19.0782 -404.48 624.396 GPRESSURE: 44427000 556.817 211.355 143.248 127.773 198.76 -391.61 -20.654 -201.009 636.113 PRESSAVG: 44427000 -66.2692 36.475 11.8926 36.475 75.6873 67.9259 11.8926 67.9259 -7.88524 GPRESSAVG: 44427000 -63.1999 37.3948 12.4251 34.7443 75.0934 67.7483 11.0892 65.6764 -7.14218 TIMING: 44427000 CPU: 53245, 0.00925168/step Wall: 53245, 0.00925168/step, 14.3221 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44427000 1908.7641 10421.5269 6856.9961 96.0399 -81782.1928 992.6946 0.0000 0.0000 24515.5505 -36990.6206 311.5468 -61506.1711 -36811.8814 310.1548 408.4993 463.8965 350349.9169 0.5110 1.5838 PRESSURE: 44427500 -5.62834 56.1909 -98.9659 56.1909 -686.542 34.9898 -98.9659 34.9898 -313.616 GPRESSURE: 44427500 -10.3472 82.2033 51.2575 113.671 -698.916 268.464 -0.245334 -233.672 -207.686 PRESSAVG: 44427500 -38.683 -0.41217 -20.5095 -0.41217 -5.79518 -14.8645 -20.5095 -14.8645 -40.141 GPRESSAVG: 44427500 -38.4795 -0.121452 -22.1476 -1.26124 -6.37765 -14.1225 -21.3436 -15.8306 -39.683 TIMING: 44427500 CPU: 53249.6, 0.00920817/step Wall: 53249.6, 0.00920817/step, 14.2535 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44427500 1929.2240 10468.8692 6909.5199 85.1712 -81109.6032 445.8047 0.0000 0.0000 24459.2890 -36811.7252 310.8318 -61271.0142 -36620.9631 311.3743 -335.2621 -305.6498 351213.5871 -28.2064 -28.1801 PRESSURE: 44428000 -488.402 150.195 -174.964 150.195 -120.841 124.811 -174.964 124.811 41.332 GPRESSURE: 44428000 -358.578 246.602 -89.0729 43.6594 -248.463 119.75 -203.784 -89.8783 163.951 PRESSAVG: 44428000 22.9276 -30.2985 -13.3629 -30.2985 6.23308 42.1645 -13.3629 42.1645 6.8293 GPRESSAVG: 44428000 22.633 -30.0674 -14.3617 -29.6634 5.61151 43.7558 -14.5666 43.6567 6.55723 TIMING: 44428000 CPU: 53254.2, 0.0092727/step Wall: 53254.2, 0.0092727/step, 14.3521 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44428000 1891.8927 10526.9192 6848.5755 89.6535 -81122.4125 434.5012 0.0000 0.0000 24224.0025 -37106.8679 307.8418 -61330.8704 -36923.2746 310.7391 -189.3037 -147.6969 350010.1515 11.9967 11.6006 LDB: ============= START OF LOAD BALANCING ============== 53257.6 LDB: ============== END OF LOAD BALANCING =============== 53257.6 LDB: =============== DONE WITH MIGRATION ================ 53257.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53258 LDB: Largest compute 454 load 0.044521 is 13.6% of average load 0.328351 LDB: Average compute 0.011231 is 3.4% of average load 0.328351 LDB: TIME 53258 LOAD: AVG 0.328351 MAX 0.356862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53258 LOAD: AVG 0.328351 MAX 0.356862 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53258 LOAD: AVG 0.328351 MAX 0.346158 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53258 LDB: =============== DONE WITH MIGRATION ================ 53258 Info: useSync: 1 useProxySync: 0 PRESSURE: 44428500 107.621 -57.7236 -141.26 -57.7236 -143.685 149.701 -141.26 149.701 123.68 GPRESSURE: 44428500 83.8287 -5.62815 -80.9874 6.73989 -189.322 73.5599 55.1918 333.273 195.307 PRESSAVG: 44428500 -11.8388 -34.644 -26.9597 -34.644 -15.6347 -34.5589 -26.9597 -34.5589 2.45217 GPRESSAVG: 44428500 -12.6728 -34.5208 -27.2327 -35.3989 -17.1904 -34.7903 -27.6198 -34.0049 2.25032 TIMING: 44428500 CPU: 53258.9, 0.00932398/step Wall: 53258.9, 0.00932398/step, 14.4302 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44428500 1938.8791 10321.9576 6895.7365 85.2975 -81354.7963 580.4551 0.0000 0.0000 24514.3643 -37018.1062 311.5317 -61532.4705 -36847.0700 309.6606 29.2054 29.9378 350203.9432 -8.3405 -9.2043 PRESSURE: 44429000 181.382 41.2362 -345.914 41.2362 -44.7677 182.541 -345.914 182.541 148.944 GPRESSURE: 44429000 127.881 150.813 -413.467 -78.8761 51.0709 326.281 -290.062 280.731 130.049 PRESSAVG: 44429000 -31.1383 -70.3395 20.2206 -70.3395 96.8222 48.1828 20.2206 48.1828 -15.3798 GPRESSAVG: 44429000 -32.2477 -70.9711 20.5549 -70.1156 95.2866 47.5898 19.4544 48.7865 -16.3477 TIMING: 44429000 CPU: 53263.5, 0.00925802/step Wall: 53263.5, 0.00925802/step, 14.3268 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44429000 1938.3586 10471.5913 6785.5596 98.7918 -81397.7830 538.3948 0.0000 0.0000 24324.2323 -37240.8546 309.1155 -61565.0869 -37063.3266 310.1489 95.1862 103.0004 349994.4014 16.7681 15.5637 PRESSURE: 44429500 0.0571478 303.581 104.068 303.581 -6.26357 -123.869 104.068 -123.869 113.606 GPRESSURE: 44429500 71.0305 412.527 105.369 211.482 61.4402 108.506 233.025 -29.9718 3.28269 PRESSAVG: 44429500 27.7228 58.4677 -27.6345 58.4677 -12.6195 60.6157 -27.6345 60.6157 13.1791 GPRESSAVG: 44429500 28.3303 58.3062 -28.26 57.3681 -10.5339 59.3566 -28.4477 61.2912 14.3545 TIMING: 44429500 CPU: 53268.2, 0.00927147/step Wall: 53268.2, 0.00927147/step, 14.3463 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44429500 1909.8137 10456.4803 6919.0936 90.4809 -81534.2235 502.4327 0.0000 0.0000 24543.1785 -37112.7440 311.8979 -61655.9224 -36927.6053 310.0419 35.7997 45.2511 348928.6427 9.4275 10.7169 LDB: ============= START OF LOAD BALANCING ============== 53272.5 LDB: ============== END OF LOAD BALANCING =============== 53272.5 LDB: =============== DONE WITH MIGRATION ================ 53272.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53272.9 LDB: Largest compute 1338 load 0.042938 is 13.0% of average load 0.329345 LDB: Average compute 0.011251 is 3.4% of average load 0.329345 LDB: TIME 53272.9 LOAD: AVG 0.329345 MAX 0.355375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53272.9 LOAD: AVG 0.329345 MAX 0.355375 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53272.9 LOAD: AVG 0.329345 MAX 0.346821 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53272.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53272.9 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 -136.642 418.389 64.9955 418.389 -42.9441 231.825 64.9955 231.825 -424.701 GPRESSURE: 44430000 -38.4374 304.374 80.8636 515.635 -81.9254 248.116 76.2329 233.303 -370.506 PRESSAVG: 44430000 25.6925 29.3207 62.7328 29.3207 -76.2777 34.5957 62.7328 34.5957 -15.0734 GPRESSAVG: 44430000 26.1188 30.1204 61.4021 30.1775 -75.1793 34.922 60.7952 35.1622 -14.4399 TIMING: 44430000 CPU: 53272.8, 0.00933139/step Wall: 53272.8, 0.00933139/step, 14.4377 hours remaining, 3913.921875 MB of memory 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 1942.3628 10449.6358 6834.2357 80.5260 -81716.1675 711.2732 0.0000 0.0000 24345.5178 -37352.6162 309.3860 -61698.1341 -37173.6331 308.9805 -201.4292 -163.6228 350327.6142 -21.8862 -21.1668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44430000 PRESSURE: 44430500 -76.1029 99.8166 387.931 99.8166 405.621 108.116 387.931 108.116 182.159 GPRESSURE: 44430500 -1.01635 -178.52 369.065 38.6857 437.036 112.248 416.664 141.075 111.07 PRESSAVG: 44430500 19.9479 50.2988 48.7289 50.2988 31.8214 46.5377 48.7289 46.5377 8.83062 GPRESSAVG: 44430500 21.0474 51.1004 49.8568 49.8319 33.0484 44.9783 49.3215 46.2186 7.19874 TIMING: 44430500 CPU: 53277.5, 0.0092561/step Wall: 53277.5, 0.0092561/step, 14.32 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44430500 1894.0014 10467.0399 6868.4301 84.9131 -81959.8514 861.2678 0.0000 0.0000 24523.3977 -37260.8015 311.6465 -61784.1992 -37074.4383 309.3572 170.5591 182.3633 350228.8437 20.2000 20.4315 PRESSURE: 44431000 -94.0649 273.192 -14.4302 273.192 15.4753 -239.533 -14.4302 -239.533 53.0496 GPRESSURE: 44431000 18.6375 188.148 76.9568 220.662 -37.1234 -68.3207 -164.874 -218.332 2.90944 PRESSAVG: 44431000 30.9121 11.1054 4.76748 11.1054 -4.40137 34.2445 4.76748 34.2445 13.0482 GPRESSAVG: 44431000 30.5471 10.4605 5.68753 12.2655 -6.55034 33.603 5.20596 32.5969 13.2549 TIMING: 44431000 CPU: 53282.1, 0.00933102/step Wall: 53282.1, 0.00933102/step, 14.4346 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44431000 1862.0716 10532.3863 6872.1186 90.3731 -81579.4319 657.6611 0.0000 0.0000 24387.5023 -37177.3190 309.9196 -61564.8213 -36998.1777 310.0858 -8.5134 -5.1921 350616.0457 13.1863 12.4172 LDB: ============= START OF LOAD BALANCING ============== 53287.4 LDB: ============== END OF LOAD BALANCING =============== 53287.4 LDB: =============== DONE WITH MIGRATION ================ 53287.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53287.7 LDB: Largest compute 3084 load 0.044176 is 13.4% of average load 0.329569 LDB: Average compute 0.011243 is 3.4% of average load 0.329569 LDB: TIME 53287.7 LOAD: AVG 0.329569 MAX 0.35386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53287.7 LOAD: AVG 0.329569 MAX 0.35386 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53287.7 LOAD: AVG 0.329569 MAX 0.347398 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53287.7 LDB: =============== DONE WITH MIGRATION ================ 53287.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44431500 -289.475 12.175 -48.2217 12.175 476.918 35.181 -48.2217 35.181 265.313 GPRESSURE: 44431500 -175.184 -102.293 -251.773 108.232 444.974 -84.0065 -109.705 76.9647 266.804 PRESSAVG: 44431500 20.7583 76.8906 16.0699 76.8906 28.8231 40.2961 16.0699 40.2961 10.962 GPRESSAVG: 44431500 19.8494 75.7986 16.3861 77.133 29.3405 39.6665 18.0236 40.0945 10.1525 TIMING: 44431500 CPU: 53286.8, 0.00928799/step Wall: 53286.8, 0.00928799/step, 14.3667 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44431500 1866.2411 10601.0498 6882.0929 95.2052 -81584.1001 633.7907 0.0000 0.0000 24327.2217 -37178.4987 309.1535 -61505.7204 -37000.9368 310.0668 150.9186 178.8647 349737.7667 20.1811 19.7808 PRESSURE: 44432000 41.3888 -85.9344 -8.89866 -85.9344 842.488 -52.3691 -8.89866 -52.3691 -177.613 GPRESSURE: 44432000 68.9941 -178.491 -78.0986 5.95419 769.019 -182.506 44.8198 15.918 7.67846 PRESSAVG: 44432000 16.0876 32.4408 -57.2495 32.4408 51.6697 0.588629 -57.2495 0.588628 6.04233 GPRESSAVG: 44432000 16.9122 32.3081 -55.9792 32.7157 49.6642 -0.469751 -58.5882 0.282911 5.06353 TIMING: 44432000 CPU: 53291.4, 0.00925993/step Wall: 53291.4, 0.00925993/step, 14.322 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44432000 1934.7612 10477.5366 6860.2193 95.0612 -81520.1783 612.7586 0.0000 0.0000 24323.1690 -37216.6725 309.1020 -61539.8415 -37039.8987 310.9627 235.4214 281.8973 349637.2141 24.5999 23.8800 PRESSURE: 44432500 120.056 96.102 43.7883 96.102 303.188 175.005 43.7883 175.005 799.692 GPRESSURE: 44432500 229.759 358.299 -174.421 7.06759 377.66 176.665 117.15 181.905 683.422 PRESSAVG: 44432500 -2.45713 25.7201 -11.7075 25.7201 25.6922 -12.6739 -11.7075 -12.6739 10.6917 GPRESSAVG: 44432500 -3.96836 24.4026 -11.5512 24.5795 27.1659 -13.946 -11.3554 -13.6478 10.1943 TIMING: 44432500 CPU: 53296, 0.00925532/step Wall: 53296, 0.00925532/step, 14.3136 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44432500 1908.1313 10391.4838 6897.9658 99.3229 -81693.7965 888.1421 0.0000 0.0000 24298.2559 -37210.4946 308.7854 -61508.7506 -37038.5915 309.8577 407.6452 430.2803 349551.8053 11.3089 11.1306 LDB: ============= START OF LOAD BALANCING ============== 53302.2 LDB: ============== END OF LOAD BALANCING =============== 53302.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53302.2 LDB: ============= START OF LOAD BALANCING ============== 53302.6 LDB: Largest compute 3084 load 0.043856 is 13.3% of average load 0.328588 LDB: Average compute 0.011235 is 3.4% of average load 0.328588 LDB: TIME 53302.6 LOAD: AVG 0.328588 MAX 0.357374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53302.6 LOAD: AVG 0.328588 MAX 0.357374 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53302.6 LOAD: AVG 0.328588 MAX 0.346296 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53302.6 LDB: =============== DONE WITH MIGRATION ================ 53302.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44433000 -35.1623 40.7191 -321.692 40.7191 1.94769 127.644 -321.692 127.644 -533.287 GPRESSURE: 44433000 164.838 186.076 -322.664 168.776 -93.9847 77.4026 -276.107 214.873 -516.681 PRESSAVG: 44433000 -17.7206 -14.1494 9.99272 -14.1494 20.1 -25.6935 9.99272 -25.6935 20.5547 GPRESSAVG: 44433000 -17.4542 -12.6953 8.43051 -15.3987 19.7279 -24.9889 10.8361 -26.9364 20.1822 TIMING: 44433000 CPU: 53300.7, 0.0093464/step Wall: 53300.7, 0.0093464/step, 14.4532 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44433000 1886.4093 10419.8819 6895.0249 100.1371 -81828.6182 756.1288 0.0000 0.0000 24617.5612 -37153.4751 312.8432 -61771.0363 -36964.2487 309.4983 -188.8339 -148.6093 350518.9893 7.6447 7.4853 PRESSURE: 44433500 141.965 21.7515 -341.299 21.7515 166.54 174.752 -341.299 174.752 -478.153 GPRESSURE: 44433500 220.236 -20.1097 -288.69 134.907 203.388 79.355 -285.936 142.405 -478.593 PRESSAVG: 44433500 46.4595 30.8483 5.87759 30.8483 25.0012 -38.2392 5.87759 -38.2392 -0.441081 GPRESSAVG: 44433500 46.0956 29.4006 9.35262 29.8471 24.8452 -38.7265 6.51612 -36.6625 -0.338244 TIMING: 44433500 CPU: 53305.3, 0.00925758/step Wall: 53305.3, 0.00925758/step, 14.3145 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44433500 1957.5078 10438.7961 6927.4246 96.8333 -81886.3723 697.1344 0.0000 0.0000 24431.1335 -37337.5426 310.4740 -61768.6761 -37164.0821 309.2588 -56.5495 -18.3231 349077.0206 23.6732 23.5342 PRESSURE: 44434000 -370.893 2.33519 -205.501 2.33519 -235.746 197.127 -205.501 197.127 605.532 GPRESSURE: 44434000 -315.577 -97.2692 -96.2714 128.174 -217.613 94.8076 -114.847 225.13 591.59 PRESSAVG: 44434000 84.8204 -14.8137 -14.0122 -14.8137 -50.2329 28.9006 -14.0122 28.9006 -34.736 GPRESSAVG: 44434000 83.1997 -17.069 -14.6404 -11.3673 -49.3052 28.7584 -11.65 26.6578 -33.3505 TIMING: 44434000 CPU: 53310, 0.00926877/step Wall: 53310, 0.00926877/step, 14.3305 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44434000 1906.9652 10524.8743 6924.3338 94.1390 -81527.7098 743.9395 0.0000 0.0000 24268.2025 -37065.2554 308.4035 -61333.4579 -36888.1474 310.2664 -0.3690 19.4666 350440.4495 -0.0495 0.1813 PRESSURE: 44434500 195.387 -89.0605 -47.9788 -89.0605 -254.201 39.5305 -47.9788 39.5305 216.957 GPRESSURE: 44434500 124.75 -62.1505 -178.129 -177.982 -173.473 -88.517 -85.2496 52.1532 231.406 PRESSAVG: 44434500 59.376 30.8373 -64.3753 30.8373 -4.03066 -34.7191 -64.3753 -34.7191 11.695 GPRESSAVG: 44434500 58.7955 30.2254 -64.5456 29.5739 -5.1891 -35.6749 -65.0085 -34.9293 11.6843 TIMING: 44434500 CPU: 53314.6, 0.00928035/step Wall: 53314.6, 0.00928035/step, 14.3472 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44434500 1932.1182 10402.7792 6826.3173 101.9618 -81836.6735 826.7383 0.0000 0.0000 24467.7559 -37279.0028 310.9394 -61746.7587 -37099.1119 309.9681 52.7139 60.8947 347969.0303 22.3468 21.7636 LDB: ============= START OF LOAD BALANCING ============== 53317.1 LDB: ============== END OF LOAD BALANCING =============== 53317.1 LDB: =============== DONE WITH MIGRATION ================ 53317.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53317.4 LDB: Largest compute 3084 load 0.045957 is 14.0% of average load 0.329344 LDB: Average compute 0.011293 is 3.4% of average load 0.329344 LDB: TIME 53317.4 LOAD: AVG 0.329344 MAX 0.357492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53317.4 LOAD: AVG 0.329344 MAX 0.357492 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53317.4 LOAD: AVG 0.329344 MAX 0.347042 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53317.4 LDB: =============== DONE WITH MIGRATION ================ 53317.4 Info: useSync: 1 useProxySync: 0 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 123.528 -201.22 -1.19292 -201.22 95.3093 -34.2068 -1.19292 -34.2068 373.556 GPRESSURE: 44435000 115.002 -108.769 -58.3329 -76.2793 159.195 -80.8847 -45.3105 -127.689 319.743 PRESSAVG: 44435000 20.9342 132.564 -20.6235 132.564 -26.0425 17.9743 -20.6235 17.9743 -0.226508 GPRESSAVG: 44435000 20.4395 133.41 -20.178 131.955 -26.2866 17.3662 -22.0564 16.1049 -0.587335 TIMING: 44435000 CPU: 53319.3, 0.00931744/step Wall: 53319.3, 0.00931744/step, 14.4032 hours remaining, 3913.921875 MB of memory 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 1875.1495 10400.2843 6856.2722 85.3002 -81591.3235 628.7761 0.0000 0.0000 24393.3277 -37352.2134 309.9936 -61745.5411 -37169.7840 309.2146 197.4645 197.9801 348863.4455 -1.7783 -2.1448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44435000 PRESSURE: 44435500 216.178 198.416 120.244 198.416 351.54 99.8695 120.244 99.8695 26.4048 GPRESSURE: 44435500 168.051 -10.7654 112.724 192.326 359.238 80.8787 205.688 105.946 136.387 PRESSAVG: 44435500 12.7642 23.6675 17.3587 23.6675 1.9311 -52.1157 17.3587 -52.1157 10.0769 GPRESSAVG: 44435500 12.8127 26.0326 20.5324 21.0829 -0.0982285 -51.5829 18.799 -52.7551 11.7579 TIMING: 44435500 CPU: 53323.9, 0.00920317/step Wall: 53323.9, 0.00920317/step, 14.2253 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44435500 1843.1157 10374.9473 6787.7708 94.9133 -81617.7596 790.1399 0.0000 0.0000 24334.9697 -37391.9028 309.2520 -61726.8725 -37214.6468 309.0088 198.0408 221.2254 349584.4794 8.2574 8.1574 PRESSURE: 44436000 267.403 -215.969 59.5993 -215.969 117.913 90.4231 59.5993 90.4231 279.176 GPRESSURE: 44436000 267.012 -268.923 120.012 -254.8 169.869 130.786 52.9961 103.546 243.923 PRESSAVG: 44436000 -73.8472 29.9024 28.2109 29.9024 62.6843 26.8387 28.2109 26.8387 15.0896 GPRESSAVG: 44436000 -74.3351 30.1331 25.6222 30.4734 63.9318 25.6936 28.3171 28.0496 16.7862 TIMING: 44436000 CPU: 53328.5, 0.00922233/step Wall: 53328.5, 0.00922233/step, 14.2536 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44436000 1926.4363 10488.2792 6864.3665 92.0252 -81418.6720 613.8135 0.0000 0.0000 24085.5533 -37348.1979 306.0823 -61433.7512 -37177.2909 309.0021 221.4973 226.9348 349644.3231 1.3089 2.1276 LDB: ============= START OF LOAD BALANCING ============== 53331.9 LDB: ============== END OF LOAD BALANCING =============== 53331.9 LDB: =============== DONE WITH MIGRATION ================ 53331.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53332.2 LDB: Largest compute 732 load 0.043774 is 13.3% of average load 0.328659 LDB: Average compute 0.011225 is 3.4% of average load 0.328659 LDB: TIME 53332.2 LOAD: AVG 0.328659 MAX 0.349913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53332.2 LOAD: AVG 0.328659 MAX 0.349913 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53332.2 LOAD: AVG 0.328659 MAX 0.346288 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53332.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53332.2 PRESSURE: 44436500 76.4136 340.376 -175.378 340.376 -47.8974 421.82 -175.378 421.82 -343.944 GPRESSURE: 44436500 29.0396 311.349 -113.447 285.068 -99.985 500.204 -223.145 428.512 -223.532 PRESSAVG: 44436500 -1.29182 -6.76662 32.1763 -6.76662 42.6357 -25.3245 32.1763 -25.3245 -21.8815 GPRESSAVG: 44436500 -1.0879 -9.13261 31.8613 -6.25662 44.732 -25.8312 33.5496 -25.5002 -21.905 TIMING: 44436500 CPU: 53333.1, 0.00929202/step Wall: 53333.1, 0.00929202/step, 14.36 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44436500 1878.4162 10444.4207 6878.0847 84.7451 -81304.8244 508.7304 0.0000 0.0000 24363.2571 -37147.1702 309.6114 -61510.4273 -36972.1541 309.1256 -105.1425 -98.1592 350140.5474 6.4875 7.2464 PRESSURE: 44437000 501.884 -11.9716 506.842 -11.9716 -49.5404 -208.955 506.842 -208.955 482.497 GPRESSURE: 44437000 522.42 86.6968 475.454 -97.6706 -120.612 -137.957 535.835 -10.4315 565.841 PRESSAVG: 44437000 -8.71812 59.9528 -4.02093 59.9528 9.4211 -4.53749 -4.02093 -4.53749 25.0093 GPRESSAVG: 44437000 -10.2465 58.9182 -1.70844 62.4736 8.55747 -2.96638 -3.94615 -5.13392 23.8579 TIMING: 44437000 CPU: 53337.8, 0.00932129/step Wall: 53337.8, 0.00932129/step, 14.404 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44437000 1915.3319 10592.6465 6832.5509 97.2212 -81637.9418 716.3797 0.0000 0.0000 24440.2662 -37043.5453 310.5901 -61483.8115 -36864.4802 310.1732 311.6135 322.5496 349993.5749 8.5708 7.3897 PRESSURE: 44437500 42.2629 -74.4044 -253.655 -74.4044 691.872 -19.3441 -253.655 -19.3441 -350.176 GPRESSURE: 44437500 85.9403 -196.495 -163.925 -135.273 693.56 43.7828 -124.368 -287.075 -314.047 PRESSAVG: 44437500 49.6179 1.13447 21.1011 1.13447 -66.797 -35.0993 21.1011 -35.0993 -10.4587 GPRESSAVG: 44437500 50.1095 0.214994 21.94 -0.152483 -66.2766 -35.1543 21.8524 -34.3504 -11.6637 TIMING: 44437500 CPU: 53342.4, 0.00928999/step Wall: 53342.4, 0.00928999/step, 14.3543 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44437500 1956.7919 10390.7843 6887.8292 91.7466 -81662.1096 647.9665 0.0000 0.0000 24383.9975 -37302.9938 309.8750 -61686.9912 -37131.7944 309.7619 127.9863 155.1511 348873.0450 -9.2126 -9.2769 LDB: ============= START OF LOAD BALANCING ============== 53346.8 LDB: ============== END OF LOAD BALANCING =============== 53346.8 LDB: =============== DONE WITH MIGRATION ================ 53346.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53347.1 LDB: Largest compute 3083 load 0.042444 is 12.9% of average load 0.327979 LDB: Average compute 0.011208 is 3.4% of average load 0.327979 LDB: TIME 53347.1 LOAD: AVG 0.327979 MAX 0.357394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53347.1 LOAD: AVG 0.327979 MAX 0.357394 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53347.1 LOAD: AVG 0.327979 MAX 0.345736 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53347.1 LDB: =============== DONE WITH MIGRATION ================ 53347.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44438000 -89.9402 -27.4568 -38.5472 -27.4568 482.104 81.5287 -38.5472 81.5287 52.9891 GPRESSURE: 44438000 -180.663 -62.3266 108.153 -131.296 535.642 67.8733 -74.9196 56.5494 114.058 PRESSAVG: 44438000 -22.5294 -10.5462 0.181561 -10.5462 -3.91179 28.5794 0.181561 28.5794 -15.3898 GPRESSAVG: 44438000 -23.3685 -11.6941 0.296769 -9.37269 -4.01563 26.5286 -0.746444 31.8701 -13.9691 TIMING: 44438000 CPU: 53347.1, 0.00932471/step Wall: 53347.1, 0.00932471/step, 14.4067 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44438000 1861.6883 10430.7647 6876.1149 89.6334 -81606.2208 824.8102 0.0000 0.0000 24227.5030 -37295.7061 307.8863 -61523.2092 -37127.6793 308.6764 148.3842 156.3456 350053.6688 -13.9437 -13.7844 PRESSURE: 44438500 -70.84 30.6805 -255.321 30.6805 428.368 112.313 -255.321 112.313 -494.581 GPRESSURE: 44438500 -132.069 108.833 -225.339 266.406 466.398 218.422 -207.913 -49.6192 -510.651 PRESSAVG: 44438500 23.5617 -67.6704 86.2759 -67.6704 9.98904 25.4964 86.2759 25.4964 14.2778 GPRESSAVG: 44438500 24.2293 -67.3192 88.4752 -67.4353 8.47447 26.4313 85.5202 25.6224 11.9629 TIMING: 44438500 CPU: 53351.7, 0.00929954/step Wall: 53351.7, 0.00929954/step, 14.3665 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44438500 1887.8208 10431.9434 6887.5984 86.0194 -81274.7817 558.5018 0.0000 0.0000 24393.6055 -37029.2924 309.9971 -61422.8978 -36849.1466 309.8712 -45.6842 -58.7739 350688.5484 15.9428 14.8889 PRESSURE: 44439000 -567.522 5.34088 -120.806 5.34088 176.62 183.5 -120.806 183.5 91.1017 GPRESSURE: 44439000 -532.254 -51.5522 -69.3389 -141.043 252.706 123.319 -94.6224 99.4245 85.245 PRESSAVG: 44439000 -12.8724 11.5856 3.53689 11.5856 22.0759 -22.5928 3.53689 -22.5928 -3.84066 GPRESSAVG: 44439000 -13.8188 9.95543 2.36417 10.6685 23.6706 -20.389 5.45607 -21.3479 -5.51855 TIMING: 44439000 CPU: 53356.4, 0.00926536/step Wall: 53356.4, 0.00926536/step, 14.3124 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44439000 1887.6846 10329.5860 6891.1448 94.2535 -81408.1810 534.6344 0.0000 0.0000 24414.6041 -37256.2737 310.2640 -61670.8778 -37060.8639 310.2348 -99.9333 -64.7679 350311.0675 1.7876 1.4444 LDB: ============= START OF LOAD BALANCING ============== 53361.6 LDB: ============== END OF LOAD BALANCING =============== 53361.6 LDB: =============== DONE WITH MIGRATION ================ 53361.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53362 LDB: Largest compute 3084 load 0.045706 is 13.9% of average load 0.328478 LDB: Average compute 0.011221 is 3.4% of average load 0.328478 LDB: TIME 53362 LOAD: AVG 0.328478 MAX 0.350972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53362 LOAD: AVG 0.328478 MAX 0.350972 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53362 LOAD: AVG 0.328478 MAX 0.346183 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53362 LDB: =============== DONE WITH MIGRATION ================ 53362 Info: useSync: 1 useProxySync: 0 PRESSURE: 44439500 -383.579 35.2597 -231.553 35.2597 -380.369 221.778 -231.553 221.778 -98.3439 GPRESSURE: 44439500 -340.308 41.0243 -272.134 52.2873 -311.442 308.687 -73.509 115.067 -175.895 PRESSAVG: 44439500 -65.8922 5.51371 -97.3943 5.51371 33.1918 -21.2989 -97.3943 -21.2989 13.411 GPRESSAVG: 44439500 -67.7271 5.62063 -96.2463 5.91931 32.3978 -21.9339 -95.1917 -22.6579 14.3715 TIMING: 44439500 CPU: 53361, 0.00928051/step Wall: 53361, 0.00928051/step, 14.3345 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44439500 1883.0523 10367.8592 6879.9019 111.3714 -81262.9289 575.4679 0.0000 0.0000 24385.8669 -37059.4093 309.8988 -61445.2762 -36873.1126 309.3202 -287.4305 -275.8815 350001.5936 -6.4298 -6.9860 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 -58.7492 -55.4685 -217.417 -55.4685 28.7004 36.051 -217.417 36.051 40.5828 GPRESSURE: 44440000 73.4955 71.5348 -195.316 -164.353 29.0944 107.055 -49.7077 166.85 11.1013 PRESSAVG: 44440000 -25.151 -5.05046 -41.3591 -5.05046 -4.5515 1.18009 -41.3591 1.18009 5.96353 GPRESSAVG: 44440000 -25.0884 -6.27607 -41.6532 -6.08545 -4.77408 1.10071 -41.8739 2.74943 6.36373 TIMING: 44440000 CPU: 53365.6, 0.00924758/step Wall: 53365.6, 0.00924758/step, 14.2824 hours remaining, 3913.921875 MB of memory 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 1920.6733 10434.0643 6800.4425 85.4450 -81298.9434 606.2756 0.0000 0.0000 24415.7646 -37036.2781 310.2787 -61452.0427 -36866.7734 310.8827 3.5113 37.8971 350728.7880 -7.9130 -7.8329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44440000 PRESSURE: 44440500 -128.765 -278.544 -93.6425 -278.544 717.491 -71.2233 -93.6425 -71.2234 -109.574 GPRESSURE: 44440500 -64.0978 -431.829 -76.1216 -187.754 670.378 -203.649 -426.472 -156.171 -104.494 PRESSAVG: 44440500 0.872177 -32.6234 -14.8892 -32.6234 17.318 1.32761 -14.8892 1.32761 22.1653 GPRESSAVG: 44440500 -1.35953 -31.8615 -15.4574 -33.8054 14.8718 2.74148 -13.2596 0.0579554 21.9545 TIMING: 44440500 CPU: 53370.2, 0.00923446/step Wall: 53370.2, 0.00923446/step, 14.2608 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44440500 1919.5492 10454.4333 6881.8422 88.8947 -81489.3310 713.6100 0.0000 0.0000 24658.3596 -36772.6420 313.3616 -61431.0016 -36598.4894 310.6042 159.7172 167.2620 350400.2960 13.4518 11.8222 LDB: ============= START OF LOAD BALANCING ============== 53376.4 LDB: ============== END OF LOAD BALANCING =============== 53376.4 LDB: =============== DONE WITH MIGRATION ================ 53376.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53376.8 LDB: Largest compute 3083 load 0.046005 is 13.9% of average load 0.330397 LDB: Average compute 0.011236 is 3.4% of average load 0.330397 LDB: TIME 53376.8 LOAD: AVG 0.330397 MAX 0.352357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53376.8 LOAD: AVG 0.330397 MAX 0.352357 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53376.8 LOAD: AVG 0.330397 MAX 0.348205 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53376.8 LDB: =============== DONE WITH MIGRATION ================ 53376.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44441000 289.536 -220.803 -393.141 -220.803 -79.9465 -32.545 -393.141 -32.545 802.381 GPRESSURE: 44441000 368.824 -188.06 -168.751 -360.677 -90.4661 -51.7868 -299.506 -145.724 807.407 PRESSAVG: 44441000 -36.6476 -39.3568 -0.496007 -39.3568 -50.1827 -6.74137 -0.496007 -6.74137 -10.5581 GPRESSAVG: 44441000 -36.9208 -41.496 0.572724 -39.9718 -50.4239 -5.38438 -0.69438 -8.92528 -11.1595 TIMING: 44441000 CPU: 53374.9, 0.00926043/step Wall: 53374.9, 0.00926043/step, 14.2997 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44441000 1870.1218 10473.3854 6904.7084 84.4611 -81477.8740 741.2626 0.0000 0.0000 24433.0160 -36970.9188 310.4979 -61403.9348 -36794.0876 311.5671 337.3234 361.9216 350056.9826 -32.4628 -32.8347 PRESSURE: 44441500 7.35928 -42.6213 -302.726 -42.6213 44.3942 -66.9516 -302.726 -66.9516 -775.36 GPRESSURE: 44441500 -83.6336 -70.6561 -212.524 -50.8251 -34.8211 -148.136 -173.375 34.9024 -553.14 PRESSAVG: 44441500 28.2415 -73.5642 12.7073 -73.5642 -42.0265 -25.0929 12.7073 -25.0929 1.74002 GPRESSAVG: 44441500 29.2314 -73.9875 12.5959 -74.4381 -43.6958 -24.4178 12.5678 -22.0032 -0.901383 TIMING: 44441500 CPU: 53379.6, 0.00934654/step Wall: 53379.6, 0.00934654/step, 14.4313 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44441500 1943.9810 10593.5422 6904.0378 93.9966 -81334.2604 614.0447 0.0000 0.0000 24380.2785 -36804.3796 309.8278 -61184.6581 -36632.1342 311.4580 -241.2022 -223.8651 351304.1271 -4.0150 -5.1219 PRESSURE: 44442000 530.734 -24.8885 187.23 -24.8885 -23.6506 -98.7893 187.23 -98.7893 -393.498 GPRESSURE: 44442000 519.472 32.6811 88.3531 -56.8882 48.9855 -89.6893 77.9977 194.765 -399.48 PRESSAVG: 44442000 35.9323 -0.214716 -71.7147 -0.214716 22.9205 -19.9863 -71.7147 -19.9863 -15.2213 GPRESSAVG: 44442000 36.4574 -0.638048 -72.7445 1.49538 23.1864 -18.6266 -70.6683 -21.8372 -17.2412 TIMING: 44442000 CPU: 53384.2, 0.00930562/step Wall: 53384.2, 0.00930562/step, 14.3668 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44442000 1967.1521 10495.2681 6866.6308 85.2133 -81652.5921 770.2162 0.0000 0.0000 24554.2554 -36913.8562 312.0387 -61468.1116 -36735.3520 311.3615 37.8620 56.3260 349852.6391 14.5438 14.1342 PRESSURE: 44442500 -73.4091 -247.315 -368.455 -247.315 200.624 -299.427 -368.455 -299.427 62.8621 GPRESSURE: 44442500 -9.0536 -186.105 -257.32 -229.576 245.097 -276.82 -232.398 -156.93 2.50674 PRESSAVG: 44442500 -48.8719 -51.1219 -45.14 -51.1219 33.3511 22.0965 -45.14 22.0965 -10.9973 GPRESSAVG: 44442500 -48.2117 -50.6713 -42.8989 -52.4403 34.7254 22.576 -44.6614 22.0747 -11.9236 TIMING: 44442500 CPU: 53388.8, 0.00926604/step Wall: 53388.8, 0.00926604/step, 14.3045 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44442500 1922.4578 10385.0151 6825.7098 90.0603 -81661.0250 897.2994 0.0000 0.0000 24576.3419 -36964.1405 312.3194 -61540.4825 -36776.7145 310.8343 63.3589 79.5168 351626.7311 -8.8394 -8.4700 LDB: ============= START OF LOAD BALANCING ============== 53391.3 LDB: ============== END OF LOAD BALANCING =============== 53391.3 LDB: =============== DONE WITH MIGRATION ================ 53391.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53391.7 LDB: Largest compute 1084 load 0.046241 is 14.1% of average load 0.327313 LDB: Average compute 0.011154 is 3.4% of average load 0.327313 LDB: TIME 53391.7 LOAD: AVG 0.327313 MAX 0.352087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53391.7 LOAD: AVG 0.327313 MAX 0.352087 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53391.7 LOAD: AVG 0.327313 MAX 0.344389 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53391.7 LDB: =============== DONE WITH MIGRATION ================ 53391.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44443000 -277.878 -168.159 -249.795 -168.159 248.042 181.796 -249.795 181.796 422.846 GPRESSURE: 44443000 -395.747 -224.009 -201.088 -107.235 378.216 209.275 -123.815 210.607 522.858 PRESSAVG: 44443000 -46.6322 -5.40981 -33.4017 -5.40981 50.0197 3.0394 -33.4017 3.0394 10.6304 GPRESSAVG: 44443000 -47.0071 -4.24472 -33.9468 -4.2229 50.0612 2.36335 -32.829 2.0508 11.974 TIMING: 44443000 CPU: 53393.4, 0.00921856/step Wall: 53393.4, 0.00921856/step, 14.2299 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44443000 1977.2442 10402.2888 6830.9325 91.3048 -81600.9944 711.7007 0.0000 0.0000 24367.3101 -37220.2133 309.6629 -61587.5233 -37052.2193 309.8511 131.0033 168.4422 349786.4322 4.6726 5.0094 PRESSURE: 44443500 -145.487 257.321 21.2184 257.321 -296.732 50.5661 21.2184 50.5661 -28.1536 GPRESSURE: 44443500 -219.27 28.2203 31.1259 252.521 -207.195 -47.2455 62.1018 95.494 -40.8477 PRESSAVG: 44443500 -22.5433 -50.0654 -6.39326 -50.0654 -4.108 81.9448 -6.39326 81.9448 2.33715 GPRESSAVG: 44443500 -22.0394 -51.8577 -2.95005 -52.7773 -1.1594 83.2767 -9.13358 81.8592 2.10018 TIMING: 44443500 CPU: 53398, 0.00917919/step Wall: 53398, 0.00917919/step, 14.1678 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44443500 1917.7552 10369.2031 6879.1286 92.7468 -81552.1730 615.1203 0.0000 0.0000 24391.1080 -37287.1111 309.9654 -61678.2191 -37102.7076 309.0530 -156.7909 -155.7711 351582.9285 -8.1047 -7.0329 PRESSURE: 44444000 -55.8762 -20.5282 -224.33 -20.5282 601.978 -267.929 -224.33 -267.929 147.706 GPRESSURE: 44444000 6.94612 -20.9385 -191.178 -13.5304 621.849 -240.581 -211.569 -249.397 172.683 PRESSAVG: 44444000 -31.3007 -37.935 -13.3925 -37.935 52.795 -15.9548 -13.3925 -15.9548 29.0743 GPRESSAVG: 44444000 -31.2176 -37.8207 -12.6727 -37.7849 49.9452 -15.4977 -12.0082 -15.7842 30.096 TIMING: 44444000 CPU: 53402.7, 0.0092496/step Wall: 53402.7, 0.0092496/step, 14.2752 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44444000 1872.7098 10455.1199 6905.0284 89.5274 -81383.5563 596.8659 0.0000 0.0000 24508.5855 -36955.7193 311.4583 -61464.3048 -36777.2516 309.5884 231.2694 267.1594 349726.5059 16.8562 16.2745 LDB: ============= START OF LOAD BALANCING ============== 53406.1 LDB: ============== END OF LOAD BALANCING =============== 53406.1 LDB: =============== DONE WITH MIGRATION ================ 53406.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53406.4 LDB: Largest compute 3084 load 0.045108 is 13.7% of average load 0.328411 LDB: Average compute 0.011209 is 3.4% of average load 0.328411 LDB: TIME 53406.4 LOAD: AVG 0.328411 MAX 0.360086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53406.4 LOAD: AVG 0.328411 MAX 0.360086 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53406.4 LOAD: AVG 0.328411 MAX 0.346126 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53406.4 LDB: =============== DONE WITH MIGRATION ================ 53406.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44444500 -241.036 -296.581 97.9626 -296.581 -277.524 199.749 97.9626 199.749 157.526 GPRESSURE: 44444500 -259.961 -395.141 118.846 -108.2 -215.412 144.205 15.9594 92.2303 207.508 PRESSAVG: 44444500 -93.8171 -0.261864 12.9034 -0.261864 12.9884 39.9354 12.9034 39.9354 6.99242 GPRESSAVG: 44444500 -93.726 -1.83329 12.3346 1.76744 12.6676 41.3311 11.3724 40.9279 5.88651 TIMING: 44444500 CPU: 53407.3, 0.00927242/step Wall: 53407.3, 0.00927242/step, 14.3091 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44444500 1895.6380 10433.4979 6854.6188 102.8016 -81389.5926 471.2320 0.0000 0.0000 24434.3318 -37197.4725 310.5147 -61631.8043 -37027.2602 309.5232 -120.3445 -89.2882 351776.7209 -24.6121 -25.0573 PRESSURE: 44445000 64.7845 -62.1283 5.19772 -62.1283 308.943 -29.6566 5.19772 -29.6566 -405.173 GPRESSURE: 44445000 85.1178 18.7799 -53.2618 -137.808 288.547 -71.658 -33.362 -74.172 -321.341 PRESSAVG: 44445000 0.331515 4.31363 -3.60581 4.31363 -0.940564 -27.6945 -3.60581 -27.6945 -22.6633 GPRESSAVG: 44445000 0.100292 3.69007 -4.60379 6.07265 -0.987918 -26.5908 -4.72329 -30.205 -22.6167 TIMING: 44445000 CPU: 53411.9, 0.00919356/step Wall: 53411.9, 0.00919356/step, 14.1862 hours remaining, 3913.921875 MB of memory 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 1823.8624 10386.4129 6872.2311 96.2684 -81348.5372 657.1668 0.0000 0.0000 24248.3894 -37264.2062 308.1517 -61512.5956 -37082.2672 310.0399 -10.4817 17.4412 351413.5866 -7.7574 -7.8348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44445000 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: 44445500 338.034 256.415 -55.6361 256.415 36.8902 128.187 -55.6361 128.187 60.1745 GPRESSURE: 44445500 311.987 151.449 107.382 292.254 146.08 -8.9779 -63.3107 359.834 61.1393 PRESSAVG: 44445500 -28.115 -12.3613 -43.8565 -12.3613 28.8889 -28.8347 -43.8565 -28.8347 21.2977 GPRESSAVG: 44445500 -29.3774 -12.8466 -44.0667 -13.5083 28.9424 -28.3167 -44.0369 -26.4396 19.9069 TIMING: 44445500 CPU: 53416.5, 0.00924913/step Wall: 53416.5, 0.00924913/step, 14.2706 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44445500 1947.2123 10532.1789 6821.1320 85.7209 -81291.9379 692.5313 0.0000 0.0000 24382.6901 -36830.4723 309.8584 -61213.1624 -36664.3898 310.6400 145.0331 173.0689 350802.3167 7.3572 6.4906 LDB: ============= START OF LOAD BALANCING ============== 53420.8 LDB: ============== END OF LOAD BALANCING =============== 53420.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53420.8 LDB: ============= START OF LOAD BALANCING ============== 53421.2 LDB: Largest compute 732 load 0.044813 is 13.6% of average load 0.329386 LDB: Average compute 0.011225 is 3.4% of average load 0.329386 LDB: TIME 53421.2 LOAD: AVG 0.329386 MAX 0.351566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53421.2 LOAD: AVG 0.329386 MAX 0.351566 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53421.2 LOAD: AVG 0.329386 MAX 0.34677 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53421.2 LDB: =============== DONE WITH MIGRATION ================ 53421.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44446000 -152.593 -122.271 -127.554 -122.271 185.794 -204.049 -127.554 -204.049 176.192 GPRESSURE: 44446000 -37.7782 -60.54 -110.904 -120.418 110.871 -293.762 -181.042 -148.526 165.011 PRESSAVG: 44446000 -37.5152 -1.29286 -26.1713 -1.29286 26.4198 -53.2069 -26.1713 -53.2069 9.07979 GPRESSAVG: 44446000 -37.2358 -1.766 -28.2977 -1.64039 28.2404 -53.8488 -25.8377 -53.6394 10.2287 TIMING: 44446000 CPU: 53421.1, 0.00922934/step Wall: 53421.1, 0.00922934/step, 14.2388 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44446000 1876.2350 10480.6403 6893.3362 85.6501 -80987.0893 505.2774 0.0000 0.0000 24480.8565 -36665.0938 311.1059 -61145.9503 -36478.9756 311.1647 69.7978 79.3681 349842.4758 -0.6719 0.4111 PRESSURE: 44446500 532.345 156.829 89.7692 156.829 849.006 89.6335 89.7692 89.6335 -150.526 GPRESSURE: 44446500 484.204 -65.1937 262.843 14.7126 871.236 101.016 86.2164 -160.553 -118.549 PRESSAVG: 44446500 6.7775 -11.7923 -43.1204 -11.7923 26.5936 9.34149 -43.1204 9.34149 6.2234 GPRESSAVG: 44446500 6.52904 -12.1853 -42.0641 -12.3434 27.4274 7.95694 -43.1953 6.38197 6.40531 TIMING: 44446500 CPU: 53425.7, 0.00921656/step Wall: 53425.7, 0.00921656/step, 14.2178 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44446500 1851.7509 10467.7777 6894.2096 87.5311 -81314.0643 753.0674 0.0000 0.0000 24602.6203 -36657.1072 312.6533 -61259.7276 -36476.2715 311.8114 410.2749 412.2969 349781.8734 13.1982 13.4539 PRESSURE: 44447000 487.209 -202.274 -36.841 -202.274 -60.8136 145.78 -36.841 145.78 239.005 GPRESSURE: 44447000 490.156 -95.8036 -117.153 29.1837 11.9109 19.1832 -181.859 265.047 211.803 PRESSAVG: 44447000 -6.50496 -22.3437 25.0538 -22.3437 -9.44055 -1.57614 25.0538 -1.57614 6.27087 GPRESSAVG: 44447000 -6.13158 -21.8384 25.2683 -22.7085 -10.4246 -1.98716 27.1561 -0.192981 6.52214 TIMING: 44447000 CPU: 53430.4, 0.0092444/step Wall: 53430.4, 0.0092444/step, 14.2595 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44447000 1946.5438 10498.8225 6894.8082 88.6770 -81348.3605 839.0878 0.0000 0.0000 24415.3636 -36665.0578 310.2736 -61080.4213 -36492.4189 312.3560 221.8002 237.9568 350228.1154 -3.2249 -3.3447 LDB: ============= START OF LOAD BALANCING ============== 53435.6 LDB: ============== END OF LOAD BALANCING =============== 53435.6 LDB: =============== DONE WITH MIGRATION ================ 53435.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53436 LDB: Largest compute 732 load 0.044703 is 13.6% of average load 0.327697 LDB: Average compute 0.011197 is 3.4% of average load 0.327697 LDB: TIME 53436 LOAD: AVG 0.327697 MAX 0.352367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53436 LOAD: AVG 0.327697 MAX 0.352367 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53436 LOAD: AVG 0.327697 MAX 0.345274 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53436 LDB: =============== DONE WITH MIGRATION ================ 53436 Info: useSync: 1 useProxySync: 0 PRESSURE: 44447500 -188.71 186.947 -105.735 186.947 198.32 -313.285 -105.735 -313.285 -170.109 GPRESSURE: 44447500 -167.073 250.06 -98.7807 115.398 125.231 -267.73 -109.546 -329.822 -41.9233 PRESSAVG: 44447500 -6.71781 -65.6953 64.7207 -65.6953 28.6953 -61.0447 64.7207 -61.0447 9.21406 GPRESSAVG: 44447500 -8.62213 -67.1585 65.8385 -65.2897 28.9876 -60.3619 65.8921 -62.4695 10.2907 TIMING: 44447500 CPU: 53435, 0.00928453/step Wall: 53435, 0.00928453/step, 14.3201 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44447500 1942.7641 10635.6043 6902.4994 106.3756 -80731.3266 339.1424 0.0000 0.0000 24667.9383 -36137.0027 313.4834 -60804.9409 -35959.1827 313.3325 -53.4996 -27.9219 352084.3026 10.3972 10.2187 PRESSURE: 44448000 -13.2007 99.5815 -386.514 99.5815 -32.2285 -89.5822 -386.514 -89.5822 131.929 GPRESSURE: 44448000 89.7796 17.6159 -406.799 179.906 192.473 58.7328 -385.384 -206.634 -65.0801 PRESSAVG: 44448000 -25.9982 -3.30853 18.9308 -3.30853 70.799 16.4654 18.9308 16.4654 -8.58574 GPRESSAVG: 44448000 -25.4381 -3.42895 18.7546 -2.89241 72.678 16.6451 18.558 16.0672 -9.1792 TIMING: 44448000 CPU: 53439.6, 0.00922973/step Wall: 53439.6, 0.00922973/step, 14.2343 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44448000 1875.1966 10448.4912 6909.5779 82.9438 -81085.7630 446.4559 0.0000 0.0000 24553.2785 -36769.8192 312.0263 -61323.0977 -36583.5092 312.5896 28.8332 72.3907 351357.6593 12.0717 12.6869 PRESSURE: 44448500 -820.081 -102.082 -145.56 -102.082 20.3624 254.375 -145.56 254.375 -214.734 GPRESSURE: 44448500 -698.404 104.82 -181.202 -55.5265 -31.8876 156.424 -174.587 212.15 -148.565 PRESSAVG: 44448500 -0.114495 10.513 -65.6755 10.513 21.2218 24.7343 -65.6755 24.7343 11.012 GPRESSAVG: 44448500 -1.26594 10.5158 -68.2179 11.3383 19.9733 24.131 -66.4135 25.3581 12.0214 TIMING: 44448500 CPU: 53444.2, 0.00921848/step Wall: 53444.2, 0.00921848/step, 14.2157 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44448500 1942.0309 10434.8424 6866.5735 90.2866 -81062.0848 568.3020 0.0000 0.0000 24400.7593 -36759.2901 310.0880 -61160.0494 -36577.8472 311.1361 -338.1506 -292.9521 351790.1951 10.7064 10.2429 LDB: ============= START OF LOAD BALANCING ============== 53450.4 LDB: ============== END OF LOAD BALANCING =============== 53450.4 LDB: =============== DONE WITH MIGRATION ================ 53450.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53450.8 LDB: Largest compute 1084 load 0.044700 is 13.6% of average load 0.328406 LDB: Average compute 0.011217 is 3.4% of average load 0.328406 LDB: TIME 53450.8 LOAD: AVG 0.328406 MAX 0.361741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53450.8 LOAD: AVG 0.328406 MAX 0.361741 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53450.8 LOAD: AVG 0.328406 MAX 0.345891 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53450.8 LDB: =============== DONE WITH MIGRATION ================ 53450.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44449000 517.133 -3.41702 259.432 -3.41702 -369.98 -401.869 259.432 -401.869 -392.567 GPRESSURE: 44449000 604.336 44.5623 222.559 -116.36 -350.914 -321.274 30.5202 -372.136 -428.763 PRESSAVG: 44449000 -31.0065 22.8693 -21.3803 22.8693 62.6297 -12.0079 -21.3803 -12.0079 6.73846 GPRESSAVG: 44449000 -31.745 24.5633 -20.1536 23.1599 62.0917 -10.8293 -21.2623 -9.9881 5.39049 TIMING: 44449000 CPU: 53448.9, 0.00930606/step Wall: 53448.9, 0.00930606/step, 14.3494 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44449000 1870.3925 10553.1120 6906.1369 89.2927 -80925.5300 462.3481 0.0000 0.0000 24779.7672 -36264.4806 314.9045 -61044.2478 -36080.1408 313.4651 -81.8048 -58.4468 351184.4158 12.7872 11.9124 PRESSURE: 44449500 685.54 68.3904 193.86 68.3904 233.998 109.568 193.86 109.568 0.61764 GPRESSURE: 44449500 565.728 -6.03638 275.017 187.78 216.184 194.728 88.6286 80.1572 132.363 PRESSAVG: 44449500 6.53081 28.8944 14.8322 28.8944 2.92366 10.5384 14.8322 10.5384 -23.4722 GPRESSAVG: 44449500 6.85569 31.0909 15.422 29.131 2.57676 10.3721 13.5312 9.78864 -23.8852 TIMING: 44449500 CPU: 53453.5, 0.00928898/step Wall: 53453.5, 0.00928898/step, 14.3218 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44449500 1951.7536 10527.2051 6911.2792 84.8137 -81414.7046 651.4282 0.0000 0.0000 24621.2412 -36666.9835 312.8899 -61288.2248 -36489.1037 312.7807 306.7186 304.7585 349831.2484 -4.6726 -4.8176 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 -171.744 139.858 93.6256 139.858 -376.949 -300.495 93.6256 -300.495 357.843 GPRESSURE: 44450000 -141.089 157.951 168.842 227.844 -331.071 -261.025 50.7388 -274.439 353.851 PRESSAVG: 44450000 -12.7859 24.2193 62.0984 24.2193 29.9578 45.3606 62.0984 45.3606 7.94447 GPRESSAVG: 44450000 -11.9264 24.2505 62.264 25.4992 29.8947 45.9978 63.8276 44.0169 6.19464 TIMING: 44450000 CPU: 53458.2, 0.00930009/step Wall: 53458.2, 0.00930009/step, 14.3376 hours remaining, 3913.921875 MB of memory 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 1936.3962 10440.3460 6888.0152 88.8267 -81513.5019 646.2382 0.0000 0.0000 24540.5081 -36973.1715 311.8640 -61513.6797 -36787.5491 311.4973 -63.6167 -39.4362 349802.4844 8.3721 8.0543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44450000 PRESSURE: 44450500 -196.582 -278.408 -17.5886 -278.408 -278.105 -140.332 -17.5886 -140.332 130.939 GPRESSURE: 44450500 -82.6478 -138.662 -73.2892 -324.744 -271.19 -100.879 -103.494 -111.285 43.581 PRESSAVG: 44450500 6.01949 -29.3452 -6.30636 -29.3452 -22.9494 -16.6812 -6.30636 -16.6812 -7.60986 GPRESSAVG: 44450500 6.12547 -28.3415 -8.29006 -28.827 -21.9157 -18.0361 -7.85093 -18.397 -8.85154 TIMING: 44450500 CPU: 53462.8, 0.00931069/step Wall: 53462.8, 0.00931069/step, 14.3527 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44450500 1901.7327 10401.9336 6873.2030 82.7952 -81563.1093 631.8542 0.0000 0.0000 24495.0898 -37176.5008 311.2868 -61671.5906 -36990.2294 309.9755 -114.5827 -103.4189 350711.7515 -8.1799 -8.2139 LDB: ============= START OF LOAD BALANCING ============== 53465.3 LDB: ============== END OF LOAD BALANCING =============== 53465.3 LDB: =============== DONE WITH MIGRATION ================ 53465.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53465.7 LDB: Largest compute 1084 load 0.045708 is 13.9% of average load 0.328745 LDB: Average compute 0.011211 is 3.4% of average load 0.328745 LDB: TIME 53465.7 LOAD: AVG 0.328745 MAX 0.353558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53465.7 LOAD: AVG 0.328745 MAX 0.353558 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53465.7 LOAD: AVG 0.328745 MAX 0.346483 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53465.7 LDB: =============== DONE WITH MIGRATION ================ 53465.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44451000 230.813 70.4331 -132.611 70.4331 73.5339 -98.903 -132.611 -98.903 191.811 GPRESSURE: 44451000 315.324 -259.893 -224.131 -10.3764 152.168 -37.8176 -111.485 -146.948 67.7827 PRESSAVG: 44451000 72.0509 -38.657 -35.6715 -38.657 -36.8078 -38.7015 -35.6715 -38.7015 -0.154378 GPRESSAVG: 44451000 72.75 -40.0501 -35.3069 -39.4046 -37.4232 -39.5508 -36.1567 -38.6053 -1.86085 TIMING: 44451000 CPU: 53467.5, 0.00929273/step Wall: 53467.5, 0.00929273/step, 14.3237 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44451000 1865.2428 10392.7577 6903.1686 81.2017 -81334.2088 537.6645 0.0000 0.0000 24412.1135 -37142.0600 310.2323 -61554.1734 -36961.9437 310.5032 165.3860 178.4249 350868.0319 11.6963 11.1553 PRESSURE: 44451500 340.747 -256.126 90.7782 -256.126 139.743 -212.288 90.7782 -212.288 -226.005 GPRESSURE: 44451500 320.234 -120.81 -22.3226 -103.73 186.536 -132.056 216.365 -244.156 -249.911 PRESSAVG: 44451500 -6.21397 -25.319 4.38306 -25.319 -22.3238 -40.8693 4.38306 -40.8693 7.98854 GPRESSAVG: 44451500 -7.94178 -22.8711 3.31192 -24.1895 -20.9675 -42.8118 4.61958 -40.1339 7.70289 TIMING: 44451500 CPU: 53472.1, 0.00924562/step Wall: 53472.1, 0.00924562/step, 14.2498 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44451500 1917.4867 10446.9538 6873.6416 95.2030 -81246.9761 643.0910 0.0000 0.0000 24457.4384 -36813.1615 310.8083 -61270.5999 -36632.0644 309.8808 84.8281 85.6199 350524.2482 -6.8497 -7.0688 PRESSURE: 44452000 280.555 -334.442 -113.23 -334.442 -456.101 90.1832 -113.23 90.1832 -339.202 GPRESSURE: 44452000 399.42 -250.439 -136.691 -343.159 -528.517 12.1267 98.9882 -113.554 -254.955 PRESSAVG: 44452000 41.4691 -5.26431 -49.921 -5.26431 -19.7035 -46.2699 -49.921 -46.2699 -2.82521 GPRESSAVG: 44452000 41.9165 -5.57935 -50.7055 -5.91198 -18.094 -45.6649 -49.5515 -46.4511 -4.07396 TIMING: 44452000 CPU: 53476.7, 0.0092404/step Wall: 53476.7, 0.0092404/step, 14.2405 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44452000 1955.3955 10474.6828 6881.2912 101.5622 -81419.7934 713.5630 0.0000 0.0000 24297.8641 -36995.4346 308.7804 -61293.2987 -36822.9166 311.0193 -171.5828 -128.0171 350671.5511 6.3135 6.5828 LDB: ============= START OF LOAD BALANCING ============== 53480.1 LDB: ============== END OF LOAD BALANCING =============== 53480.1 LDB: =============== DONE WITH MIGRATION ================ 53480.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53480.5 LDB: Largest compute 3083 load 0.044379 is 13.5% of average load 0.327908 LDB: Average compute 0.011185 is 3.4% of average load 0.327908 LDB: TIME 53480.5 LOAD: AVG 0.327908 MAX 0.356058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53480.5 LOAD: AVG 0.327908 MAX 0.356058 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53480.5 LOAD: AVG 0.327908 MAX 0.344794 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53480.5 LDB: =============== DONE WITH MIGRATION ================ 53480.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44452500 -371.252 -160.355 64.5457 -160.355 117.706 -363.924 64.5457 -363.924 -511.99 GPRESSURE: 44452500 -310.996 -41.1343 53.4672 -254.236 76.3454 -317.985 -34.1064 -395.095 -525.588 PRESSAVG: 44452500 33.2984 -39.4912 -77.1899 -39.4912 30.1693 -12.8566 -77.1899 -12.8566 3.89318 GPRESSAVG: 44452500 32.6201 -38.5329 -78.4326 -38.92 31.4758 -13.6736 -76.6111 -12.9914 3.01474 TIMING: 44452500 CPU: 53481.4, 0.00929977/step Wall: 53481.4, 0.00929977/step, 14.3307 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44452500 1896.9662 10436.1992 6847.3037 89.5877 -81417.2909 682.2514 0.0000 0.0000 24620.3110 -36844.6716 312.8781 -61464.9826 -36665.8313 311.3594 -255.1783 -253.4127 351114.2150 22.4537 22.3702 PRESSURE: 44453000 -352.083 110.885 -269.969 110.885 -191.724 -290.868 -269.969 -290.868 -647.288 GPRESSURE: 44453000 -262.194 150.377 -244.651 43.0759 -226.409 -256.9 -100.016 -323.651 -579.267 PRESSAVG: 44453000 -19.07 -11.1684 -17.0121 -11.1684 21.5768 6.14235 -17.0121 6.14235 -6.19594 GPRESSAVG: 44453000 -19.8885 -10.3454 -15.0108 -10.5003 23.0649 4.1162 -17.2013 6.52575 -7.08528 TIMING: 44453000 CPU: 53486, 0.00923513/step Wall: 53486, 0.00923513/step, 14.2298 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44453000 1837.2286 10545.9158 6870.2764 92.2916 -81534.2010 686.4312 0.0000 0.0000 24421.8828 -37080.1745 310.3565 -61502.0573 -36904.1326 310.8386 -397.0314 -355.9565 350572.5644 -1.2297 -1.3029 PRESSURE: 44453500 118.466 128.066 -138.141 128.066 -53.9713 42.1085 -138.141 42.1085 612.453 GPRESSURE: 44453500 64.2135 230.322 -213.546 98.9198 28.1791 5.13926 -150.482 235.803 675.918 PRESSAVG: 44453500 6.11931 -29.3147 -39.31 -29.3147 -10.0604 -7.47992 -39.31 -7.47992 21.2394 GPRESSAVG: 44453500 6.60043 -29.9708 -38.4081 -30.0315 -8.95956 -7.50453 -40.4543 -5.70272 20.7477 TIMING: 44453500 CPU: 53490.6, 0.00925128/step Wall: 53490.6, 0.00925127/step, 14.2534 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44453500 1903.5521 10594.2727 6894.5504 85.5746 -81379.4041 687.9286 0.0000 0.0000 24511.1959 -36702.3298 311.4915 -61213.5257 -36516.7212 311.4559 225.6492 256.1037 350989.5290 5.7661 6.1295 LDB: ============= START OF LOAD BALANCING ============== 53494.9 LDB: ============== END OF LOAD BALANCING =============== 53494.9 LDB: =============== DONE WITH MIGRATION ================ 53494.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53495.3 LDB: Largest compute 1338 load 0.044626 is 13.6% of average load 0.328458 LDB: Average compute 0.011213 is 3.4% of average load 0.328458 LDB: TIME 53495.3 LOAD: AVG 0.328458 MAX 0.355208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53495.3 LOAD: AVG 0.328458 MAX 0.355208 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53495.3 LOAD: AVG 0.328458 MAX 0.345692 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53495.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53495.3 PRESSURE: 44454000 513.919 21.1141 -131.604 21.1141 441.463 112.778 -131.604 112.778 501.351 GPRESSURE: 44454000 626.366 107.968 -126.325 -3.91247 432.005 149.195 -136.616 138.622 491.601 PRESSAVG: 44454000 63.1478 62.4055 -46.6195 62.4055 -44.775 34.4146 -46.6195 34.4146 -21.0852 GPRESSAVG: 44454000 62.1546 63.6028 -48.5202 62.0379 -44.9706 34.1773 -44.9865 32.8884 -20.7981 TIMING: 44454000 CPU: 53495.3, 0.00931093/step Wall: 53495.3, 0.00931093/step, 14.344 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44454000 1922.7834 10458.0224 6886.5279 86.4971 -81270.8759 679.0033 0.0000 0.0000 24659.6124 -36578.4294 313.3776 -61238.0417 -36384.6198 312.1808 485.5780 516.6573 352243.5014 -0.9041 -1.2047 PRESSURE: 44454500 220.148 -237.126 -185.02 -237.126 79.3563 -134.608 -185.02 -134.608 -234.338 GPRESSURE: 44454500 208.119 -238.65 -164.849 -439.048 39.4908 -232.851 -110.79 -128.675 -180.49 PRESSAVG: 44454500 65.902 2.32023 -9.78606 2.32023 -41.3454 24.041 -9.78606 24.041 -6.62906 GPRESSAVG: 44454500 65.9046 3.34682 -10.9639 3.03604 -40.0601 25.0002 -9.86176 23.7291 -7.2514 TIMING: 44454500 CPU: 53499.9, 0.0092598/step Wall: 53499.9, 0.0092598/step, 14.264 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44454500 1926.3726 10564.5246 6934.8520 98.2086 -81559.7295 673.5591 0.0000 0.0000 24446.4330 -36915.7796 310.6685 -61362.2126 -36735.8078 311.9092 21.7221 22.3732 351089.9500 5.9759 6.1977 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 -69.0721 253.709 -188.412 253.709 220.283 -293.139 -188.412 -293.139 548.547 GPRESSURE: 44455000 69.9051 191.552 -147.449 177.973 238.767 -251.84 -207.723 -284.908 438.573 PRESSAVG: 44455000 0.822544 13.8703 -6.5457 13.8703 -33.4317 11.0275 -6.5457 11.0275 12.5397 GPRESSAVG: 44455000 -0.560053 13.3896 -6.02742 12.9162 -33.3533 9.35426 -7.38531 13.7095 12.0899 TIMING: 44455000 CPU: 53504.6, 0.00932187/step Wall: 53504.6, 0.00932187/step, 14.3583 hours remaining, 3913.921875 MB of memory 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 1874.7251 10427.6960 6904.7887 82.0788 -81212.7432 665.5749 0.0000 0.0000 24566.8154 -36691.0644 312.1983 -61257.8798 -36514.0172 311.1830 233.2526 249.0817 350941.8471 -6.6898 -7.2745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44455000 LDB: ============= START OF LOAD BALANCING ============== 53509.8 LDB: ============== END OF LOAD BALANCING =============== 53509.8 LDB: =============== DONE WITH MIGRATION ================ 53509.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53510.2 LDB: Largest compute 3084 load 0.046794 is 14.2% of average load 0.329282 LDB: Average compute 0.011229 is 3.4% of average load 0.329282 LDB: TIME 53510.2 LOAD: AVG 0.329282 MAX 0.363259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53510.2 LOAD: AVG 0.329282 MAX 0.363259 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53510.2 LOAD: AVG 0.329282 MAX 0.346411 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53510.2 LDB: =============== DONE WITH MIGRATION ================ 53510.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44455500 -96.6552 -214.141 -150.052 -214.141 -7.64794 58.8408 -150.052 58.8408 -378.385 GPRESSURE: 44455500 -137.095 -135.11 -111.251 -218.202 -121.709 5.41756 83.2135 199.219 -207.497 PRESSAVG: 44455500 40.2288 -84.3611 -42.4287 -84.3611 -31.4325 -29.1668 -42.4287 -29.1668 -26.0163 GPRESSAVG: 44455500 40.3281 -84.443 -43.3055 -83.0403 -31.7376 -27.009 -40.7567 -29.3138 -25.3792 TIMING: 44455500 CPU: 53509.2, 0.00930102/step Wall: 53509.2, 0.00930102/step, 14.3249 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44455500 1904.3288 10328.8703 6921.8652 82.4232 -81530.8092 616.3905 0.0000 0.0000 24632.7428 -37044.1884 313.0361 -61676.9312 -36865.9813 310.6587 -160.8961 -155.4337 349680.7048 -5.7400 -5.5962 PRESSURE: 44456000 105.659 -7.3924 25.2684 -7.3924 26.253 -26.0849 25.2684 -26.0849 -240.927 GPRESSURE: 44456000 61.0277 -180.511 -126.716 -23.5055 4.86777 54.3434 -3.35584 55.6214 -123.518 PRESSAVG: 44456000 15.5732 -0.405494 -35.9096 -0.405494 -4.71281 -52.2907 -35.9096 -52.2907 3.99657 GPRESSAVG: 44456000 15.4389 -0.859329 -35.468 -1.35939 -4.72911 -53.0977 -38.5011 -52.1381 2.70463 TIMING: 44456000 CPU: 53513.9, 0.00928391/step Wall: 53513.9, 0.00928391/step, 14.2972 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44456000 1870.6243 10375.2935 6931.8155 89.8641 -81452.0060 602.2040 0.0000 0.0000 24606.0569 -36976.1477 312.6970 -61582.2046 -36787.6379 310.8038 -36.3384 -19.2076 350413.4603 4.9523 4.4715 PRESSURE: 44456500 -110.325 91.5446 -100.377 91.5446 -241.702 106.063 -100.377 106.063 303.831 GPRESSURE: 44456500 -12.4174 51.7577 -192.533 120.22 -269.335 228.096 -113.414 88.5836 313.841 PRESSAVG: 44456500 -51.9576 40.9925 -33.1517 40.9925 27.1119 32.7301 -33.1517 32.7301 8.10505 GPRESSAVG: 44456500 -51.8653 41.2387 -34.1464 41.4721 26.6616 32.8624 -32.5648 32.6775 7.93229 TIMING: 44456500 CPU: 53518.5, 0.0092576/step Wall: 53518.5, 0.0092576/step, 14.2554 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44456500 1916.0101 10494.7653 6898.2523 79.3727 -81479.2937 583.4740 0.0000 0.0000 24452.2967 -37055.1225 310.7430 -61507.4192 -36881.8686 310.6206 -16.0650 10.6964 351793.4568 -5.5802 -5.7571 LDB: ============= START OF LOAD BALANCING ============== 53524.7 LDB: ============== END OF LOAD BALANCING =============== 53524.7 LDB: =============== DONE WITH MIGRATION ================ 53524.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53525 LDB: Largest compute 732 load 0.043893 is 13.3% of average load 0.329898 LDB: Average compute 0.011255 is 3.4% of average load 0.329898 LDB: TIME 53525 LOAD: AVG 0.329898 MAX 0.361653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53525 LOAD: AVG 0.329898 MAX 0.361653 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53525 LOAD: AVG 0.329898 MAX 0.347027 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53525 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53525 PRESSURE: 44457000 -77.9434 240.38 -356.447 240.38 131.501 442.745 -356.447 442.745 181.956 GPRESSURE: 44457000 -281.636 81.4161 -329.768 258.554 316.951 383.308 -206.268 314.843 277.922 PRESSAVG: 44457000 40.8281 -26.8526 -58.9581 -26.8526 15.9842 27.0787 -58.9581 27.0787 -7.14464 GPRESSAVG: 44457000 38.7952 -26.502 -58.1088 -26.7556 16.0008 26.0168 -59.4492 27.4966 -7.68876 TIMING: 44457000 CPU: 53523.1, 0.00931922/step Wall: 53523.1, 0.00931922/step, 14.349 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44457000 1916.2420 10426.4176 6918.8072 92.8249 -81651.5857 643.6004 0.0000 0.0000 24538.0848 -37115.6088 311.8332 -61653.6936 -36924.4280 309.9962 78.5045 104.4124 349201.3665 16.5559 15.7024 PRESSURE: 44457500 174.986 242.063 -31.0123 242.063 566.036 -225.829 -31.0123 -225.829 61.5362 GPRESSURE: 44457500 142.923 285.335 -25.7948 156.452 711.003 -208.975 -150.981 -184.907 -3.0183 PRESSAVG: 44457500 -29.8822 -7.81556 -79.7647 -7.81556 9.91014 -6.88653 -79.7647 -6.88653 1.19653 GPRESSAVG: 44457500 -28.4548 -7.93341 -80.9632 -9.94162 8.22001 -5.56762 -78.9401 -7.20373 1.96583 TIMING: 44457500 CPU: 53527.7, 0.00920346/step Wall: 53527.7, 0.00920346/step, 14.1695 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44457500 1885.8040 10519.7379 6879.3462 86.7927 -81619.2697 626.3530 0.0000 0.0000 24267.8331 -37353.4030 308.3988 -61621.2361 -37173.0145 308.6367 267.5194 283.6359 350786.9446 -6.2585 -6.0897 PRESSURE: 44458000 218.121 25.2194 239.324 25.2194 -222.039 -106.095 239.324 -106.095 96.421 GPRESSURE: 44458000 255.263 105.472 198.758 2.54661 -178.557 -55.5874 4.48241 6.56099 115.096 PRESSAVG: 44458000 -28.9473 2.7994 12.0107 2.7994 38.6354 23.3688 12.0107 23.3688 16.5968 GPRESSAVG: 44458000 -27.2657 3.90516 12.0019 2.74208 38.9788 22.0872 11.8103 23.9716 15.369 TIMING: 44458000 CPU: 53532.4, 0.00927354/step Wall: 53532.4, 0.00927354/step, 14.2761 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44458000 1943.8381 10493.0560 6856.4935 83.6222 -81541.4968 757.8357 0.0000 0.0000 24390.1008 -37016.5505 309.9526 -61406.6513 -36838.7124 309.3871 30.8344 63.9337 350756.0459 8.7616 9.0274 PRESSURE: 44458500 -111.337 210.249 84.9244 210.249 21.2046 330.376 84.9244 330.376 288.422 GPRESSURE: 44458500 3.5468 158.238 66.0196 14.267 29.8453 402.039 73.3459 -25.8266 256.859 PRESSAVG: 44458500 1.38575 43.733 -18.4231 43.733 13.3969 -43.2995 -18.4231 -43.2995 -7.95718 GPRESSAVG: 44458500 0.881852 42.8373 -18.7297 43.0516 13.8287 -42.7728 -18.684 -43.444 -7.84437 TIMING: 44458500 CPU: 53537, 0.00922054/step Wall: 53537, 0.00922054/step, 14.1932 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44458500 1843.5501 10378.4492 6916.7846 89.1912 -81466.8473 603.4942 0.0000 0.0000 24473.7306 -37161.6474 311.0154 -61635.3780 -36986.1696 310.6674 66.0967 96.7504 349631.5905 2.2752 2.2887 LDB: ============= START OF LOAD BALANCING ============== 53539.5 LDB: ============== END OF LOAD BALANCING =============== 53539.5 LDB: =============== DONE WITH MIGRATION ================ 53539.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53539.8 LDB: Largest compute 454 load 0.044107 is 13.4% of average load 0.329774 LDB: Average compute 0.011269 is 3.4% of average load 0.329774 LDB: TIME 53539.8 LOAD: AVG 0.329774 MAX 0.356395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53539.8 LOAD: AVG 0.329774 MAX 0.356395 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53539.8 LOAD: AVG 0.329774 MAX 0.34758 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53539.8 LDB: =============== DONE WITH MIGRATION ================ 53539.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44459000 -341.652 59.6794 628.185 59.6794 95.7939 -10.8723 628.185 -10.8723 9.92688 GPRESSURE: 44459000 -195.069 -13.7375 454.568 72.1657 247.023 3.91367 480.865 -215.804 -223.579 PRESSAVG: 44459000 -37.0844 50.9194 9.15552 50.9194 68.8956 41.8941 9.15552 41.8941 -19.3825 GPRESSAVG: 44459000 -35.493 48.4617 8.48734 52.5264 69.8965 41.052 9.08058 43.164 -20.1367 TIMING: 44459000 CPU: 53541.6, 0.00931689/step Wall: 53541.6, 0.00931689/step, 14.3403 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44459000 1901.0247 10400.4450 6933.3235 83.6805 -81336.3431 516.5423 0.0000 0.0000 24330.5087 -37170.8185 309.1953 -61501.3272 -36998.5799 309.5740 -78.6438 -57.2083 350012.5167 4.1429 4.7556 PRESSURE: 44459500 -251.019 232.182 -47.4367 232.182 -206.354 10.3825 -47.4367 10.3825 81.9303 GPRESSURE: 44459500 -328.882 46.1386 -87.6678 143.648 -200.698 -242.553 -57.5674 31.0917 208.442 PRESSAVG: 44459500 -6.11635 37.8408 21.6924 37.8408 8.04047 -7.2077 21.6924 -7.2077 44.6392 GPRESSAVG: 44459500 -6.89182 37.7358 22.2684 38.6942 9.28901 -5.81516 21.2362 -7.61936 44.5847 TIMING: 44459500 CPU: 53546.3, 0.00924703/step Wall: 53546.3, 0.00924703/step, 14.2314 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44459500 1858.9949 10408.0650 6905.5852 84.5406 -81449.9366 546.1036 0.0000 0.0000 24408.3449 -37238.3024 310.1844 -61646.6473 -37058.5537 309.4689 -125.1474 -107.0460 351184.1857 15.5211 15.6606 WRITING COORDINATES TO DCD FILE AT STEP 44460000 WRITING COORDINATES TO RESTART FILE AT STEP 44460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44460000 373.147 -46.9234 -250.084 -46.9234 181.746 -83.2609 -250.084 -83.2609 112.278 GPRESSURE: 44460000 570.386 90.7074 -149.028 -51.4299 175.893 43.7826 -257.758 -120.437 -43.9609 PRESSAVG: 44460000 -8.96549 21.5047 -28.15 21.5047 2.78432 39.132 -28.15 39.132 -9.19019 GPRESSAVG: 44460000 -10.0187 21.4229 -28.2921 20.3638 3.57771 38.0998 -25.5471 39.8413 -9.64926 TIMING: 44460000 CPU: 53550.9, 0.00925443/step Wall: 53550.9, 0.00925443/step, 14.2415 hours remaining, 3913.921875 MB of memory 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 1891.2127 10368.3247 6909.3428 96.0581 -81631.9538 892.5205 0.0000 0.0000 24231.2296 -37243.2654 307.9336 -61474.4951 -37075.8170 309.2382 222.3905 234.1059 350629.5832 -5.1238 -5.3634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44460000 LDB: ============= START OF LOAD BALANCING ============== 53554.3 LDB: ============== END OF LOAD BALANCING =============== 53554.3 LDB: =============== DONE WITH MIGRATION ================ 53554.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53554.6 LDB: Largest compute 3084 load 0.043614 is 13.3% of average load 0.328173 LDB: Average compute 0.011180 is 3.4% of average load 0.328173 LDB: TIME 53554.7 LOAD: AVG 0.328173 MAX 0.351935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53554.7 LOAD: AVG 0.328173 MAX 0.351935 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53554.7 LOAD: AVG 0.328173 MAX 0.345914 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53554.7 LDB: =============== DONE WITH MIGRATION ================ 53554.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44460500 185.718 153.276 170.508 153.276 -269.542 71.631 170.508 71.631 -337.602 GPRESSURE: 44460500 72.6394 67.2206 190.688 103.178 -113.5 145.288 142.312 116.222 -343.115 PRESSAVG: 44460500 -37.7197 -34.5613 42.0488 -34.5613 33.8592 -0.976694 42.0488 -0.976694 2.35646 GPRESSAVG: 44460500 -38.6297 -32.757 40.7678 -35.3486 32.8123 -0.697066 40.0551 -1.821 3.09869 TIMING: 44460500 CPU: 53555.5, 0.00923589/step Wall: 53555.5, 0.00923588/step, 14.2117 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44460500 1908.9585 10331.8874 6913.3236 88.9241 -81483.3687 766.0413 0.0000 0.0000 24264.1110 -37210.1227 308.3515 -61474.2337 -37039.2222 309.2790 -140.4752 -127.9918 350791.2398 -0.5013 -0.9062 PRESSURE: 44461000 -182.302 33.184 -14.4793 33.184 -165.82 12.721 -14.4793 12.721 66.2396 GPRESSURE: 44461000 -138.142 -153.651 -7.64906 23.4689 -155.246 72.7104 21.0332 -68.5858 47.7807 PRESSAVG: 44461000 -14.6695 27.0519 18.372 27.0519 23.4682 -1.92094 18.372 -1.92094 8.61965 GPRESSAVG: 44461000 -13.796 28.1301 18.2136 26.6049 23.3684 0.626337 20.2503 -4.07722 8.16413 TIMING: 44461000 CPU: 53560.1, 0.00920967/step Wall: 53560.1, 0.00920967/step, 14.1701 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44461000 1877.7632 10345.1151 6883.3210 100.4033 -81543.7463 712.2959 0.0000 0.0000 24370.1484 -37254.6994 309.6990 -61624.8478 -37070.4202 309.1414 -93.9608 -81.8691 350563.2745 5.8061 5.9122 PRESSURE: 44461500 343.001 276.999 189.553 276.999 -249.854 222.015 189.553 222.015 165.154 GPRESSURE: 44461500 360.799 407.85 60.0319 436.705 -216.964 196.273 252.643 223.266 151.407 PRESSAVG: 44461500 -5.48954 7.66564 56.1145 7.66564 -0.101716 3.37761 56.1145 3.37761 12.0808 GPRESSAVG: 44461500 -7.78039 7.75079 55.209 6.41274 1.03903 3.94992 54.7345 3.21813 11.2062 TIMING: 44461500 CPU: 53564.7, 0.00923616/step Wall: 53564.7, 0.00923615/step, 14.2096 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44461500 1887.9351 10482.7780 6845.3383 88.8753 -81441.0908 663.9187 0.0000 0.0000 24304.5768 -37167.6685 308.8657 -61472.2453 -36991.8158 310.0453 86.1003 98.4137 350756.2775 2.1632 1.4883 LDB: ============= START OF LOAD BALANCING ============== 53569.1 LDB: ============== END OF LOAD BALANCING =============== 53569.1 LDB: =============== DONE WITH MIGRATION ================ 53569.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53569.4 LDB: Largest compute 3083 load 0.044826 is 13.7% of average load 0.327985 LDB: Average compute 0.011219 is 3.4% of average load 0.327985 LDB: TIME 53569.4 LOAD: AVG 0.327985 MAX 0.353801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53569.4 LOAD: AVG 0.327985 MAX 0.353801 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53569.4 LOAD: AVG 0.327985 MAX 0.345738 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53569.4 LDB: =============== DONE WITH MIGRATION ================ 53569.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44462000 367.004 -253.253 -173.883 -253.253 246.062 27.398 -173.883 27.398 241.625 GPRESSURE: 44462000 292.536 -88.3466 -36.1159 -167.819 215.953 157.641 -138.435 -81.6192 425.199 PRESSAVG: 44462000 29.5761 -20.416 11.7271 -20.416 -21.6422 4.1312 11.7271 4.1312 -22.0483 GPRESSAVG: 44462000 29.8082 -21.4986 11.5494 -22.6103 -21.7383 5.47078 12.579 3.36108 -23.2889 TIMING: 44462000 CPU: 53569.4, 0.00925204/step Wall: 53569.4, 0.00925205/step, 14.2327 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44462000 1910.2912 10537.0084 6893.8475 82.9592 -81788.8334 673.9411 0.0000 0.0000 24456.2533 -37234.5326 310.7932 -61690.7859 -37065.6304 310.0812 284.8967 311.2296 350063.6138 -4.7048 -5.0730 PRESSURE: 44462500 290.236 -6.99402 -220.435 -6.99402 0.678349 -350.893 -220.435 -350.893 15.983 GPRESSURE: 44462500 300.862 -230.783 -174.347 -116.976 98.3601 -227.1 -121.584 -316.025 43.2257 PRESSAVG: 44462500 20.6389 -19.3662 -54.2682 -19.3662 -19.0776 56.4323 -54.2682 56.4323 1.86363 GPRESSAVG: 44462500 21.0085 -17.2453 -53.0408 -19.083 -18.7553 55.4179 -53.6613 59.0961 3.15342 TIMING: 44462500 CPU: 53574, 0.00923121/step Wall: 53574, 0.00923121/step, 14.1994 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44462500 1918.2453 10324.4781 6875.0845 94.9341 -81623.4813 756.5349 0.0000 0.0000 24445.8981 -37208.3062 310.6617 -61654.2043 -37027.0754 309.7260 102.2992 147.4826 350460.7519 1.1417 1.8022 PRESSURE: 44463000 20.3919 -218.705 7.92254 -218.705 -183.632 64.6405 7.92254 64.6405 -77.7837 GPRESSURE: 44463000 -71.4576 -163.064 -159.77 -126.337 -82.3124 -15.2986 88.7428 128.983 -56.3345 PRESSAVG: 44463000 -1.74059 29.5081 -40.6525 29.5081 0.54638 -6.1264 -40.6525 -6.1264 20.1314 GPRESSAVG: 44463000 -1.85595 30.019 -41.2711 29.8422 1.51385 -6.59274 -40.8707 -5.53922 18.04 TIMING: 44463000 CPU: 53578.6, 0.00929766/step Wall: 53578.6, 0.00929766/step, 14.3003 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44463000 1949.0030 10537.5736 6890.3244 85.0224 -81779.1516 803.8173 0.0000 0.0000 24339.2497 -37174.1613 309.3064 -61513.4110 -37003.0160 310.4798 -80.3414 -70.0348 350203.3809 6.3124 5.8993 LDB: ============= START OF LOAD BALANCING ============== 53583.9 LDB: ============== END OF LOAD BALANCING =============== 53583.9 LDB: =============== DONE WITH MIGRATION ================ 53583.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53584.2 LDB: Largest compute 3084 load 0.043383 is 13.2% of average load 0.328447 LDB: Average compute 0.011210 is 3.4% of average load 0.328447 LDB: TIME 53584.3 LOAD: AVG 0.328447 MAX 0.357846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53584.3 LOAD: AVG 0.328447 MAX 0.357846 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53584.3 LOAD: AVG 0.328447 MAX 0.345948 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53584.3 LDB: =============== DONE WITH MIGRATION ================ 53584.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44463500 694.792 273.162 79.284 273.162 210.958 52.5363 79.284 52.5363 552.224 GPRESSURE: 44463500 668.863 293.331 34.8278 327.135 275.384 169.318 98.5926 -20.5671 546.494 PRESSAVG: 44463500 -14.5909 -38.9153 -6.95652 -38.9153 51.3946 -6.68476 -6.95652 -6.68476 11.4327 GPRESSAVG: 44463500 -13.5459 -38.9884 -8.82774 -39.498 50.1267 -5.35483 -8.30838 -7.89033 10.1174 TIMING: 44463500 CPU: 53583.3, 0.00929608/step Wall: 53583.3, 0.00929608/step, 14.2966 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44463500 1885.5296 10433.1924 6882.9904 69.1369 -81464.0702 713.5978 0.0000 0.0000 24371.1440 -37108.4792 309.7117 -61479.6232 -36941.4854 310.9797 485.9914 496.9137 351060.5515 16.0788 15.5661 PRESSURE: 44464000 83.9277 -186.762 -96.1329 -186.762 225.523 -175.806 -96.1329 -175.806 -47.2293 GPRESSURE: 44464000 55.1887 -38.6524 -73.0286 -268.187 211.474 -195.356 94.536 -283.417 20.9016 PRESSAVG: 44464000 8.75269 -32.1045 51.7266 -32.1045 30.9884 -8.32421 51.7266 -8.32421 37.8123 GPRESSAVG: 44464000 8.01371 -33.0856 51.1466 -31.6922 30.9194 -8.8676 54.923 -7.68353 37.8419 TIMING: 44464000 CPU: 53587.9, 0.00922948/step Wall: 53587.9, 0.00922948/step, 14.1929 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44464000 1968.1183 10352.7992 6854.8582 90.7273 -81894.7259 989.9704 0.0000 0.0000 24330.5607 -37307.6918 309.1959 -61638.2525 -37125.9604 309.7688 87.4071 95.8546 350149.8584 25.8511 25.5917 PRESSURE: 44464500 -108.697 59.6723 174.553 59.6723 305.53 142.395 174.553 142.395 174.675 GPRESSURE: 44464500 -27.2715 152.927 178.693 97.507 252.177 159.077 19.9438 78.7245 225.003 PRESSAVG: 44464500 -8.78335 -21.8367 54.3303 -21.8367 19.705 54.361 54.3303 54.361 -8.55364 GPRESSAVG: 44464500 -9.17648 -23.234 53.5519 -23.466 18.69 54.2296 52.7057 51.8908 -7.38012 TIMING: 44464500 CPU: 53592.5, 0.00926442/step Wall: 53592.5, 0.00926442/step, 14.2453 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44464500 1930.9527 10413.7698 6893.3949 103.0910 -81361.2419 658.6159 0.0000 0.0000 24237.8462 -37123.5714 308.0177 -61361.4176 -36957.8514 309.8145 123.8357 149.9694 351773.0822 0.7893 0.7111 LDB: ============= START OF LOAD BALANCING ============== 53598.7 LDB: ============== END OF LOAD BALANCING =============== 53598.7 LDB: =============== DONE WITH MIGRATION ================ 53598.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53599.1 LDB: Largest compute 454 load 0.045376 is 13.8% of average load 0.329462 LDB: Average compute 0.011261 is 3.4% of average load 0.329462 LDB: TIME 53599.1 LOAD: AVG 0.329462 MAX 0.357113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53599.1 LOAD: AVG 0.329462 MAX 0.357113 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53599.1 LOAD: AVG 0.329462 MAX 0.347247 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53599.1 LDB: =============== DONE WITH MIGRATION ================ 53599.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44465000 WRITING COORDINATES TO RESTART FILE AT STEP 44465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44465000 -130.959 -388.204 352.893 -388.204 418.3 166.038 352.893 166.038 -213.533 GPRESSURE: 44465000 110.455 -276.438 384.602 -236.746 299.461 61.0141 217.173 134.022 -236.942 PRESSAVG: 44465000 -29.29 36.5586 10.5807 36.5586 30.1226 0.969522 10.5807 0.969522 0.065528 GPRESSAVG: 44465000 -30.4975 37.9685 10.4333 36.7459 32.3845 1.1308 11.5533 0.437685 -0.244237 TIMING: 44465000 CPU: 53597.2, 0.00932185/step Wall: 53597.2, 0.00932185/step, 14.3323 hours remaining, 3913.921875 MB of memory 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 1884.7886 10440.2036 6884.7159 83.8370 -81536.2256 737.7808 0.0000 0.0000 24683.6078 -36821.2918 313.6825 -61504.8996 -36632.7378 311.1830 24.6026 57.6579 350568.8508 0.2994 0.5476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44465000 PRESSURE: 44465500 81.9691 68.4579 136.817 68.4579 478.991 114.125 136.817 114.125 -188.943 GPRESSURE: 44465500 72.047 -241.886 46.9975 140.802 551.816 117.389 179.969 20.9844 -146.532 PRESSAVG: 44465500 -31.8023 -22.4624 14.5779 -22.4624 44.6099 -10.6479 14.5779 -10.6479 -21.1246 GPRESSAVG: 44465500 -32.5393 -23.2943 13.1677 -22.3972 43.2524 -9.99259 13.5226 -9.72771 -20.0588 TIMING: 44465500 CPU: 53601.8, 0.00922156/step Wall: 53601.8, 0.00922156/step, 14.1769 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44465500 1907.0242 10495.8245 6903.9798 94.9502 -81565.4554 645.9033 0.0000 0.0000 24592.0034 -36925.7701 312.5184 -61517.7734 -36748.2469 311.3203 124.0054 159.1106 350024.2940 -2.7723 -3.1153 PRESSURE: 44466000 -225.082 148.563 666.265 148.563 495.861 662.242 666.265 662.242 -563.375 GPRESSURE: 44466000 -144.493 98.718 551.572 102.427 488.094 689.339 526.693 528.425 -590.271 PRESSAVG: 44466000 -51.8471 -27.9869 -10.6746 -27.9869 59.8921 50.3134 -10.6746 50.3134 1.13904 GPRESSAVG: 44466000 -51.8597 -26.7455 -10.3684 -27.8922 57.8414 47.9726 -10.6987 49.122 2.57933 TIMING: 44466000 CPU: 53606.4, 0.00928421/step Wall: 53606.4, 0.00928421/step, 14.2719 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44466000 1933.1617 10441.8481 6884.3460 86.8389 -81315.1926 657.2730 0.0000 0.0000 24574.0000 -36737.7249 312.2896 -61311.7249 -36554.1523 311.2918 -97.5318 -82.2236 351521.1983 3.0613 2.8537 PRESSURE: 44466500 816.914 -392.204 601.807 -392.204 405.486 -194.81 601.807 -194.81 565.212 GPRESSURE: 44466500 761.632 -154.75 468.209 -280.415 441.908 -205.897 556.112 -143.369 622.999 PRESSAVG: 44466500 -7.37379 -50.3323 11.617 -50.3323 -31.7988 43.5558 11.617 43.5558 1.33511 GPRESSAVG: 44466500 -7.78774 -51.2977 10.5227 -50.6147 -31.2781 42.9993 11.639 43.4302 2.25486 TIMING: 44466500 CPU: 53611.1, 0.00925296/step Wall: 53611.1, 0.00925296/step, 14.2226 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44466500 1953.6118 10425.5982 6877.0401 87.0542 -81830.2406 937.4363 0.0000 0.0000 24451.0588 -37098.4413 310.7272 -61549.5001 -36920.1197 310.3342 595.8708 608.8462 350672.8960 -12.6125 -12.2703 LDB: ============= START OF LOAD BALANCING ============== 53613.5 LDB: ============== END OF LOAD BALANCING =============== 53613.5 LDB: =============== DONE WITH MIGRATION ================ 53613.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53613.9 LDB: Largest compute 3084 load 0.044925 is 13.7% of average load 0.327554 LDB: Average compute 0.011193 is 3.4% of average load 0.327554 LDB: TIME 53613.9 LOAD: AVG 0.327554 MAX 0.353729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53613.9 LOAD: AVG 0.327554 MAX 0.353729 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53613.9 LOAD: AVG 0.327554 MAX 0.345228 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53613.9 LDB: =============== DONE WITH MIGRATION ================ 53613.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44467000 87.2622 -360.736 -271.471 -360.736 428.366 -175.691 -271.471 -175.691 -121.694 GPRESSURE: 44467000 56.336 -359.611 -269.196 -268.539 436.524 -143.545 -157.463 46.9498 -26.1948 PRESSAVG: 44467000 5.30124 51.3487 -7.10073 51.3487 -19.5193 -9.65673 -7.10073 -9.65673 -11.1526 GPRESSAVG: 44467000 4.40318 50.8 -6.4818 48.9004 -20.1009 -9.51098 -7.52625 -11.0018 -10.8984 TIMING: 44467000 CPU: 53615.7, 0.00929076/step Wall: 53615.7, 0.00929076/step, 14.2794 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44467000 1898.2794 10489.3232 6880.1872 91.9115 -81697.1731 687.1232 0.0000 0.0000 24501.6296 -37148.7190 311.3699 -61650.3486 -36971.3165 309.6612 131.3116 155.5550 348803.2613 -8.4569 -8.8653 PRESSURE: 44467500 -841.908 -44.6866 -24.4118 -44.6866 -237.185 -140.511 -24.4118 -140.511 -279.349 GPRESSURE: 44467500 -759.785 -58.036 -72.4267 -102.937 -250.103 -56.5763 -3.0314 -157.576 -295.867 PRESSAVG: 44467500 -19.9084 7.23512 27.089 7.23512 13.7241 28.5841 27.089 28.5841 16.078 GPRESSAVG: 44467500 -19.9705 7.09612 26.6137 8.89031 15.1769 27.9832 26.8657 27.0729 16.1465 TIMING: 44467500 CPU: 53620.3, 0.0092263/step Wall: 53620.3, 0.0092263/step, 14.179 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44467500 1874.5998 10519.9803 6848.9085 88.5821 -81432.5566 760.3319 0.0000 0.0000 24385.0100 -36955.1441 309.8879 -61340.1541 -36771.9388 310.6286 -452.8141 -435.2514 350516.8501 3.2979 3.7843 PRESSURE: 44468000 267.215 -132.822 78.4621 -132.822 -61.297 -47.3477 78.4621 -47.3477 -67.0299 GPRESSURE: 44468000 252.531 -240.056 97.1011 -93.6473 27.0631 -57.5506 197.108 -21.4572 -44.9172 PRESSAVG: 44468000 0.48656 -24.0737 60.742 -24.0737 9.01821 2.91908 60.742 2.91908 -3.90363 GPRESSAVG: 44468000 -1.47844 -24.7598 60.9413 -22.5329 7.04745 3.46804 60.9573 2.19295 -4.66584 TIMING: 44468000 CPU: 53624.9, 0.00924066/step Wall: 53624.9, 0.00924066/step, 14.1998 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44468000 1937.4755 10401.0082 6903.6047 102.9039 -81779.6183 913.9861 0.0000 0.0000 24461.8961 -37058.7438 310.8650 -61520.6399 -36875.6588 310.7629 46.2961 78.2258 349190.8004 1.8670 0.3011 LDB: ============= START OF LOAD BALANCING ============== 53628.3 LDB: ============== END OF LOAD BALANCING =============== 53628.3 LDB: =============== DONE WITH MIGRATION ================ 53628.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53628.7 LDB: Largest compute 732 load 0.045026 is 13.7% of average load 0.329518 LDB: Average compute 0.011250 is 3.4% of average load 0.329518 LDB: TIME 53628.7 LOAD: AVG 0.329518 MAX 0.359683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53628.7 LOAD: AVG 0.329518 MAX 0.359683 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53628.7 LOAD: AVG 0.329518 MAX 0.347046 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53628.7 LDB: =============== DONE WITH MIGRATION ================ 53628.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44468500 322.039 -29.8252 -342.159 -29.8252 256.566 23.5182 -342.159 23.5182 -17.6477 GPRESSURE: 44468500 403.901 -133.1 -299.316 -273.331 232.762 -53.0447 -147.43 219.649 64.2406 PRESSAVG: 44468500 23.9577 -43.2022 -2.01248 -43.2022 21.7455 8.58787 -2.01248 8.58787 5.75018 GPRESSAVG: 44468500 23.7928 -42.7646 -1.29707 -45.0298 21.2186 6.81266 -1.13853 8.43519 5.42391 TIMING: 44468500 CPU: 53629.6, 0.00933567/step Wall: 53629.6, 0.00933567/step, 14.3445 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44468500 1931.2825 10481.9922 6866.1288 87.1591 -81822.4115 977.9092 0.0000 0.0000 24638.0020 -36839.9377 313.1029 -61477.9397 -36657.0999 310.7117 186.9857 233.6344 350332.5612 17.1511 16.8118 PRESSURE: 44469000 592.825 -263.021 -55.8444 -263.021 22.2287 15.8198 -55.8444 15.8198 69.2149 GPRESSURE: 44469000 705.167 -11.3508 -105.691 -243.52 53.6114 -44.6085 -199.162 -86.0781 2.93673 PRESSAVG: 44469000 14.1236 -1.048 -25.3463 -1.048 65.2815 -16.0954 -25.3463 -16.0954 -3.54292 GPRESSAVG: 44469000 14.4224 -2.33294 -26.688 -0.170241 66.016 -17.0594 -25.7166 -17.652 -3.97101 TIMING: 44469000 CPU: 53634.3, 0.00943005/step Wall: 53634.3, 0.00943005/step, 14.4882 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44469000 1919.4674 10554.2991 6900.2309 94.2662 -81375.4733 621.4017 0.0000 0.0000 24417.7129 -36868.0951 310.3035 -61285.8080 -36692.9015 310.7044 228.0895 253.9051 350860.6154 25.2874 25.4891 PRESSURE: 44469500 387.626 76.1025 440.558 76.1025 -291.625 -304.737 440.558 -304.737 -568.293 GPRESSURE: 44469500 283.69 -5.73425 440.791 104.295 -169.544 -277.085 356.824 -241.894 -525.322 PRESSAVG: 44469500 20.0679 -57.1548 58.1433 -57.1548 -4.34632 1.48891 58.1433 1.48891 -3.50274 GPRESSAVG: 44469500 18.4781 -57.8938 59.7942 -56.4263 -3.33203 0.523157 55.3858 2.49764 -3.90159 TIMING: 44469500 CPU: 53639, 0.0092824/step Wall: 53639, 0.0092824/step, 14.2601 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44469500 1998.8266 10456.6716 6854.6491 99.6892 -81268.2182 501.8687 0.0000 0.0000 24518.4544 -36838.0585 311.5837 -61356.5129 -36661.7752 311.2060 -157.4306 -137.0586 349591.8997 4.0730 3.7482 LDB: ============= START OF LOAD BALANCING ============== 53643.3 LDB: ============== END OF LOAD BALANCING =============== 53643.3 LDB: =============== DONE WITH MIGRATION ================ 53643.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53643.7 LDB: Largest compute 666 load 0.044274 is 13.5% of average load 0.328625 LDB: Average compute 0.011228 is 3.4% of average load 0.328625 LDB: TIME 53643.7 LOAD: AVG 0.328625 MAX 0.363543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53643.7 LOAD: AVG 0.328625 MAX 0.363543 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53643.7 LOAD: AVG 0.328625 MAX 0.346236 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53643.7 LDB: =============== DONE WITH MIGRATION ================ 53643.7 Info: useSync: 1 useProxySync: 0 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 -168.815 -11.9514 258.049 -11.9514 -181.231 217.425 258.049 217.425 -867.727 GPRESSURE: 44470000 -137.242 -66.2389 259.985 -83.2202 -156.736 241.321 480.402 122.613 -831.17 PRESSAVG: 44470000 8.44523 -45.9993 57.2856 -45.9993 -17.1637 0.604992 57.2856 0.604992 16.571 GPRESSAVG: 44470000 9.10018 -48.1202 58.0129 -45.3172 -16.8927 2.56195 57.5241 -0.524841 18.4318 TIMING: 44470000 CPU: 53643.6, 0.00934196/step Wall: 53643.6, 0.00934196/step, 14.3503 hours remaining, 3913.921875 MB of memory 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 1941.6716 10553.6549 6822.4517 93.5889 -81085.7144 335.6215 0.0000 0.0000 24548.9833 -36789.7425 311.9717 -61338.7258 -36614.4112 311.0768 -405.9245 -375.0492 350190.6864 2.6175 3.5465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44470000 PRESSURE: 44470500 187.711 -205.297 294.66 -205.297 176.779 -18.8018 294.66 -18.8018 345.014 GPRESSURE: 44470500 279.988 -225.667 163.479 -44.5108 372.404 -78.3886 277.151 99.3249 174.695 PRESSAVG: 44470500 -16.5042 -3.10705 36.6955 -3.10705 45.1116 38.5531 36.6955 38.5531 -6.71177 GPRESSAVG: 44470500 -17.3558 -1.54151 33.909 -3.72818 43.075 37.5621 36.509 39.2632 -7.2549 TIMING: 44470500 CPU: 53648.3, 0.00930697/step Wall: 53648.3, 0.00930697/step, 14.2953 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44470500 1934.3503 10399.1129 6889.7152 91.1890 -81422.7094 606.7857 0.0000 0.0000 24417.3173 -37084.2391 310.2984 -61501.5564 -36905.5184 310.9683 236.5017 275.6957 349014.4971 7.2986 6.1548 PRESSURE: 44471000 482.02 122.01 -173.652 122.01 90.8406 -103.457 -173.652 -103.457 -288.369 GPRESSURE: 44471000 363.307 214.936 -40.6466 57.2147 166.502 -171.045 -201.019 -87.3804 -111.835 PRESSAVG: 44471000 -9.75532 -23.5628 18.9963 -23.5628 -31.3377 31.2884 18.9963 31.2884 23.4974 GPRESSAVG: 44471000 -8.08722 -23.5362 19.4878 -24.7928 -32.14 29.193 20.4233 33.4881 22.3422 TIMING: 44471000 CPU: 53652.9, 0.00927348/step Wall: 53652.9, 0.00927348/step, 14.2425 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44471000 1924.2852 10582.4815 6897.6593 90.5607 -81439.8252 748.7045 0.0000 0.0000 24284.9966 -36911.1374 308.6169 -61196.1340 -36743.6072 311.2022 94.8304 139.3247 349321.0713 -5.8652 -5.9617 LDB: ============= START OF LOAD BALANCING ============== 53658.2 LDB: ============== END OF LOAD BALANCING =============== 53658.2 LDB: =============== DONE WITH MIGRATION ================ 53658.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53658.6 LDB: Largest compute 732 load 0.045120 is 13.7% of average load 0.329730 LDB: Average compute 0.011234 is 3.4% of average load 0.329730 LDB: TIME 53658.6 LOAD: AVG 0.32973 MAX 0.366346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53658.6 LOAD: AVG 0.32973 MAX 0.366346 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53658.6 LOAD: AVG 0.32973 MAX 0.347376 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53658.6 LDB: =============== DONE WITH MIGRATION ================ 53658.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44471500 124.535 -328.867 -50.4986 -328.867 -338.288 340.094 -50.4986 340.094 441.069 GPRESSURE: 44471500 -71.3553 -194.437 -43.2918 -333.194 -94.6319 194.702 243.494 355.929 463.171 PRESSAVG: 44471500 -23.985 -57.6109 54.7243 -57.6109 13.7328 4.57446 54.7243 4.57446 -8.28404 GPRESSAVG: 44471500 -24.8752 -58.2718 54.8421 -57.627 15.2473 5.2005 56.5034 3.98751 -9.88007 TIMING: 44471500 CPU: 53657.6, 0.00931295/step Wall: 53657.6, 0.00931295/step, 14.3018 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44471500 1901.9610 10398.4710 6824.0361 102.9269 -81773.8250 722.2503 0.0000 0.0000 24273.4755 -37550.7043 308.4705 -61824.1797 -37378.4333 309.2272 75.7723 99.0613 349871.7270 -6.1788 -6.5027 PRESSURE: 44472000 74.6576 303.482 -17.7243 303.482 276.141 333.193 -17.7243 333.193 -474.215 GPRESSURE: 44472000 155.258 486.834 -3.95084 268.392 182.929 226.62 -4.78233 297.323 -397.619 PRESSAVG: 44472000 -9.60094 -35.7627 -1.5583 -35.7627 -3.49851 -20.8042 -1.5583 -20.8042 13.1295 GPRESSAVG: 44472000 -10.1902 -35.2411 -0.403098 -34.3728 -4.01063 -20.5985 -2.33964 -22.8537 13.8611 TIMING: 44472000 CPU: 53662.2, 0.00927607/step Wall: 53662.2, 0.00927607/step, 14.2439 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44472000 1907.2404 10437.4604 6908.7752 86.0132 -81419.2088 547.5234 0.0000 0.0000 24687.8037 -36844.3924 313.7358 -61532.1962 -36656.6944 309.2384 -41.1390 -19.8107 350345.8378 0.0100 -0.1132 PRESSURE: 44472500 77.3836 62.7667 -13.5953 62.7667 -309.23 -52.6198 -13.5953 -52.6198 58.3495 GPRESSURE: 44472500 115.014 45.3568 -146.124 51.3911 -77.039 -189.836 -42.6466 -20.0856 -110.171 PRESSAVG: 44472500 -38.8255 -22.3845 31.3328 -22.3845 14.2382 -35.7441 31.3328 -35.7441 -6.1153 GPRESSAVG: 44472500 -37.9632 -20.6514 31.2286 -21.987 13.8196 -36.3603 32.256 -35.8758 -5.99935 TIMING: 44472500 CPU: 53666.9, 0.0092771/step Wall: 53666.9, 0.0092771/step, 14.2442 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44472500 1901.8189 10595.1047 6896.3141 108.5941 -81726.3640 765.3216 0.0000 0.0000 24568.3281 -36890.8824 312.2175 -61459.2106 -36713.8829 310.6721 -57.8324 -24.0651 350341.0456 -10.2342 -10.0476 LDB: ============= START OF LOAD BALANCING ============== 53673 LDB: ============== END OF LOAD BALANCING =============== 53673 LDB: =============== DONE WITH MIGRATION ================ 53673 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53673.4 LDB: Largest compute 732 load 0.041589 is 12.7% of average load 0.328228 LDB: Average compute 0.011201 is 3.4% of average load 0.328228 LDB: TIME 53673.4 LOAD: AVG 0.328228 MAX 0.354507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53673.4 LOAD: AVG 0.328228 MAX 0.354507 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53673.4 LOAD: AVG 0.328228 MAX 0.345964 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53673.4 LDB: =============== DONE WITH MIGRATION ================ 53673.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44473000 -295.875 -166.665 351.056 -166.665 -406.721 100.525 351.056 100.525 -49.8424 GPRESSURE: 44473000 -204.242 64.9079 175.62 -259.808 -463.485 36.3449 337.808 152.869 -72.2289 PRESSAVG: 44473000 31.8751 -8.60201 47.3637 -8.60201 -25.5954 75.4388 47.3637 75.4388 -20.6327 GPRESSAVG: 44473000 30.9312 -10.5581 46.878 -10.8551 -26.8371 75.4915 46.8687 75.5161 -20.0387 TIMING: 44473000 CPU: 53671.5, 0.00927713/step Wall: 53671.5, 0.00927713/step, 14.243 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44473000 1889.1873 10346.3238 6889.3701 79.2526 -81482.1177 638.0765 0.0000 0.0000 24408.3043 -37231.6031 310.1839 -61639.9074 -37055.1922 310.0789 -250.8127 -246.6521 351397.4283 -4.7843 -5.3149 PRESSURE: 44473500 246.912 468.201 234.794 468.201 -184.67 285.906 234.794 285.906 -85.7027 GPRESSURE: 44473500 324.762 472.012 227.059 205.863 -202.437 558.274 160.234 179.705 -63.0337 PRESSAVG: 44473500 -31.4022 -5.79125 53.6088 -5.79125 -0.53674 -19.9974 53.6088 -19.9974 -22.7429 GPRESSAVG: 44473500 -31.5937 -5.88042 53.9845 -5.43241 1.19041 -20.8771 53.4511 -18.3357 -24.1383 TIMING: 44473500 CPU: 53676.1, 0.00922187/step Wall: 53676.1, 0.00922188/step, 14.1569 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44473500 1888.9586 10430.6722 6871.7442 82.4701 -81511.5762 532.1486 0.0000 0.0000 24372.7196 -37332.8630 309.7317 -61705.5826 -37150.4614 308.5093 -7.8201 19.7640 351866.7895 -18.2273 -18.1805 PRESSURE: 44474000 258.573 93.5856 -46.141 93.5856 -185.067 378.741 -46.141 378.741 2.70072 GPRESSURE: 44474000 354.263 -104.807 -35.1707 52.7414 -152.742 264.453 17.872 377.324 -50.1545 PRESSAVG: 44474000 8.28527 28.8676 -9.5518 28.8676 9.92439 -22.8454 -9.5518 -22.8454 -11.5532 GPRESSAVG: 44474000 7.71027 30.2825 -7.08676 29.359 9.42124 -22.2723 -9.38675 -23.6564 -10.4203 TIMING: 44474000 CPU: 53680.7, 0.00925809/step Wall: 53680.7, 0.00925809/step, 14.2112 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44474000 1900.2064 10385.2600 6889.8973 88.5056 -81735.9084 821.0727 0.0000 0.0000 24454.3253 -37196.6412 310.7687 -61650.9665 -37016.1208 310.0313 25.4020 50.4553 350404.0984 2.2188 2.2371 PRESSURE: 44474500 51.8031 18.6767 -198.624 18.6767 -146.024 220.369 -198.624 220.369 195.865 GPRESSURE: 44474500 126.608 154.677 -212.237 -21.1935 -66.7657 203.044 -176.583 281.143 71.3248 PRESSAVG: 44474500 -31.1724 53.643 30.2213 53.643 -29.6611 16.6545 30.2213 16.6545 -32.5582 GPRESSAVG: 44474500 -29.9572 54.6108 28.7983 54.8634 -29.3392 13.8541 32.6713 17.8894 -32.4921 TIMING: 44474500 CPU: 53685.4, 0.00926216/step Wall: 53685.4, 0.00926216/step, 14.2161 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44474500 1855.9030 10454.0141 6905.0190 87.3637 -81341.4027 531.7905 0.0000 0.0000 24375.8683 -37131.4441 309.7717 -61507.3125 -36961.1922 309.6847 33.8811 43.7223 350524.1894 -31.1306 -30.5962 LDB: ============= START OF LOAD BALANCING ============== 53687.8 LDB: ============== END OF LOAD BALANCING =============== 53687.8 LDB: =============== DONE WITH MIGRATION ================ 53687.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53688.2 LDB: Largest compute 454 load 0.044073 is 13.4% of average load 0.328654 LDB: Average compute 0.011233 is 3.4% of average load 0.328654 LDB: TIME 53688.2 LOAD: AVG 0.328654 MAX 0.351888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53688.2 LOAD: AVG 0.328654 MAX 0.351888 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53688.2 LOAD: AVG 0.328654 MAX 0.346415 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53688.2 LDB: =============== DONE WITH MIGRATION ================ 53688.2 Info: useSync: 1 useProxySync: 0 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 33.3675 -149.19 -137.36 -149.19 -331.663 -99.3851 -137.36 -99.3851 32.3433 GPRESSURE: 44475000 39.9076 -121.331 -111.162 -70.7846 -236.585 68.3101 -173.461 -131.575 18.3921 PRESSAVG: 44475000 -30.2968 13.7177 -0.61679 13.7177 64.0294 32.1454 -0.61679 32.1454 3.90636 GPRESSAVG: 44475000 -28.9484 12.778 0.495238 11.5213 65.366 34.5157 -2.08171 33.1006 5.01314 TIMING: 44475000 CPU: 53690, 0.00934254/step Wall: 53690, 0.00934254/step, 14.3382 hours remaining, 3913.921875 MB of memory 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 1874.0602 10353.9853 6879.6255 85.8267 -81025.5659 529.2117 0.0000 0.0000 24284.7402 -37018.1162 308.6136 -61302.8564 -36847.9850 309.7028 -88.6508 -59.4285 350418.8204 12.5463 13.8102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44475000 PRESSURE: 44475500 -18.845 162.437 91.251 162.437 976.298 26.5645 91.251 26.5645 280.558 GPRESSURE: 44475500 192.083 178.472 -8.37241 93.978 868.973 -51.807 -84.2296 62.4528 250.679 PRESSAVG: 44475500 -42.6047 6.19921 -43.2897 6.19921 9.83851 9.6177 -43.2897 9.6177 27.7619 GPRESSAVG: 44475500 -42.8947 6.08423 -43.4653 6.47358 8.93907 8.64287 -41.764 10.3601 27.2168 TIMING: 44475500 CPU: 53694.7, 0.00922911/step Wall: 53694.7, 0.00922911/step, 14.1628 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44475500 1879.0174 10466.7661 6867.9755 95.7288 -81521.1188 705.8911 0.0000 0.0000 24437.5070 -37068.2329 310.5550 -61505.7399 -36888.2577 310.2448 412.6703 437.2454 348482.8019 -1.6681 -2.2463 PRESSURE: 44476000 -960.517 111.603 541.566 111.603 -453.295 -252.997 541.566 -252.997 -769.405 GPRESSURE: 44476000 -922.965 226.142 685.292 109.678 -476.618 -204.144 435.66 -402.491 -807.04 PRESSAVG: 44476000 -12.835 -32.2064 2.95684 -32.2064 33.4792 -55.888 2.95684 -55.888 0.356027 GPRESSAVG: 44476000 -12.7192 -32.5757 4.10418 -31.5134 33.436 -54.7021 1.81423 -57.1066 -0.720903 TIMING: 44476000 CPU: 53699.3, 0.00923615/step Wall: 53699.3, 0.00923615/step, 14.1724 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44476000 1959.6828 10426.4485 6886.2721 95.7955 -81650.8526 736.7988 0.0000 0.0000 24344.4349 -37201.4201 309.3722 -61545.8550 -37014.3460 309.1883 -727.7391 -735.5408 352230.0382 7.0001 6.6653 LDB: ============= START OF LOAD BALANCING ============== 53702.7 LDB: ============== END OF LOAD BALANCING =============== 53702.7 LDB: =============== DONE WITH MIGRATION ================ 53702.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53703 LDB: Largest compute 1184 load 0.040405 is 12.3% of average load 0.328090 LDB: Average compute 0.011206 is 3.4% of average load 0.328090 LDB: TIME 53703 LOAD: AVG 0.32809 MAX 0.351052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53703 LOAD: AVG 0.32809 MAX 0.351052 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53703 LOAD: AVG 0.32809 MAX 0.345554 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53703 LDB: =============== DONE WITH MIGRATION ================ 53703 Info: useSync: 1 useProxySync: 0 PRESSURE: 44476500 456.802 113.747 12.2888 113.747 -286.969 -73.2485 12.2888 -73.2485 140.391 GPRESSURE: 44476500 473.676 75.9881 -109.094 125.229 -110.709 -103.29 -14.9714 -5.04816 -10.6358 PRESSAVG: 44476500 21.2806 -40.2355 -44.2278 -40.2355 -30.415 -14.3176 -44.2278 -14.3176 22.6743 GPRESSAVG: 44476500 19.9361 -40.5065 -42.9469 -38.7196 -29.391 -13.1769 -45.059 -14.5843 22.2763 TIMING: 44476500 CPU: 53703.9, 0.00926816/step Wall: 53703.9, 0.00926816/step, 14.2202 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44476500 1891.0804 10340.7676 6869.7201 90.5543 -81338.1743 676.0593 0.0000 0.0000 24297.4998 -37172.4929 308.7758 -61469.9927 -36993.3647 309.2419 103.4083 117.4437 350801.0153 4.5133 4.2738 PRESSURE: 44477000 11.0448 -193.295 261.589 -193.295 162.773 159.362 261.589 159.362 -141.477 GPRESSURE: 44477000 -7.78481 -95.6175 221.123 -193.622 77.6303 123.901 310.598 110.114 -4.08495 PRESSAVG: 44477000 -17.3047 -56.0633 13.6709 -56.0633 -44.9487 -51.3428 13.6709 -51.3428 0.467165 GPRESSAVG: 44477000 -17.8506 -53.4924 12.6318 -57.2322 -46.1961 -51.7512 15.7723 -51.62 -0.13056 TIMING: 44477000 CPU: 53708.6, 0.00928082/step Wall: 53708.6, 0.00928082/step, 14.2383 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44477000 1877.8413 10427.4339 6894.7391 95.7224 -81451.8677 507.3588 0.0000 0.0000 24331.0067 -37317.7655 309.2016 -61648.7722 -37142.9327 309.7879 10.7803 21.9202 350449.1737 -20.5954 -21.3924 PRESSURE: 44477500 -712.287 36.6641 -60.4628 36.6641 -18.1054 158.625 -60.4628 158.625 433.154 GPRESSURE: 44477500 -680.041 -129.507 -67.9713 56.4589 114.549 254.333 68.1559 69.8783 266.703 PRESSAVG: 44477500 -40.2385 -45.7605 -24.7134 -45.7605 71.6072 -29.8923 -24.7134 -29.8923 26.4069 GPRESSAVG: 44477500 -39.8837 -47.8009 -26.217 -46.6407 71.5936 -30.9422 -23.2599 -28.9778 26.0221 TIMING: 44477500 CPU: 53713.2, 0.0092555/step Wall: 53713.2, 0.0092555/step, 14.1982 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44477500 1959.2286 10397.3452 6844.9292 102.5325 -81472.1995 639.6632 0.0000 0.0000 24262.2129 -37266.2879 308.3274 -61528.5008 -37098.3898 309.1917 -99.0795 -99.5962 350219.3798 19.2585 19.2440 LDB: ============= START OF LOAD BALANCING ============== 53717.5 LDB: ============== END OF LOAD BALANCING =============== 53717.5 LDB: =============== DONE WITH MIGRATION ================ 53717.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53717.9 LDB: Largest compute 454 load 0.044731 is 13.6% of average load 0.328458 LDB: Average compute 0.011213 is 3.4% of average load 0.328458 LDB: TIME 53717.9 LOAD: AVG 0.328458 MAX 0.355455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53717.9 LOAD: AVG 0.328458 MAX 0.355455 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53717.9 LOAD: AVG 0.328458 MAX 0.345852 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53717.9 LDB: =============== DONE WITH MIGRATION ================ 53717.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44478000 -389.415 -189.411 -104.152 -189.411 37.894 293.324 -104.152 293.324 -268.763 GPRESSURE: 44478000 -445.008 -161.721 -0.878639 -241.393 96.9185 240.314 -134.828 463.641 -203.902 PRESSAVG: 44478000 -36.8139 -9.911 31.6784 -9.911 27.308 17.2794 31.6784 17.2794 -4.00214 GPRESSAVG: 44478000 -37.0129 -8.28316 31.7362 -9.73936 26.8456 16.4564 31.8561 14.9956 -2.98837 TIMING: 44478000 CPU: 53717.8, 0.00928175/step Wall: 53717.8, 0.00928175/step, 14.2372 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44478000 1843.9709 10529.9308 6864.1016 97.1319 -81672.8869 611.1097 0.0000 0.0000 24121.7477 -37604.8943 306.5423 -61726.6420 -37434.2477 308.7058 -206.7612 -183.9972 351308.7054 -4.5027 -4.3852 PRESSURE: 44478500 -65.7523 75.9019 -231.245 75.9019 -233.637 43.9981 -231.245 43.9981 -222.644 GPRESSURE: 44478500 -41.5592 293.088 -145.011 89.4646 -198.036 -2.04695 -256.444 -36.9108 -270.425 PRESSAVG: 44478500 9.15798 13.5624 -1.98279 13.5624 28.3771 28.7863 -1.98279 28.7863 -4.92594 GPRESSAVG: 44478500 9.07161 12.3467 -0.00808794 13.4116 29.8244 29.5347 -3.45044 27.6688 -5.79102 TIMING: 44478500 CPU: 53722.5, 0.00928427/step Wall: 53722.5, 0.00928427/step, 14.2397 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44478500 1840.4264 10556.3346 6896.3016 79.1748 -81588.4618 601.6355 0.0000 0.0000 24222.8995 -37391.6893 307.8278 -61614.5889 -37221.1720 307.7583 -174.0111 -170.0066 352357.4248 10.8697 11.0350 PRESSURE: 44479000 -351.147 42.2809 -207.081 42.2809 -64.8576 38.3996 -207.081 38.3996 253.803 GPRESSURE: 44479000 -234.506 -9.43351 -352.527 74.6758 -98.2334 159.64 -121.073 19.6007 228.371 PRESSAVG: 44479000 -21.516 -17.9348 -11.4459 -17.9348 22.2207 40.4977 -11.4459 40.4977 36.3638 GPRESSAVG: 44479000 -24.0142 -15.3909 -11.5393 -15.9104 21.1192 41.9184 -9.98636 40.9392 36.2687 TIMING: 44479000 CPU: 53727.2, 0.00937739/step Wall: 53727.2, 0.00937739/step, 14.3813 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44479000 1917.3433 10340.7719 6903.2850 96.5057 -81885.3000 828.0019 0.0000 0.0000 24447.2078 -37352.1843 310.6783 -61799.3922 -37172.9861 308.4392 -54.0674 -34.7894 349541.3039 12.3562 11.1245 LDB: ============= START OF LOAD BALANCING ============== 53732.4 LDB: ============== END OF LOAD BALANCING =============== 53732.4 LDB: =============== DONE WITH MIGRATION ================ 53732.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53732.8 LDB: Largest compute 3084 load 0.044490 is 13.5% of average load 0.328985 LDB: Average compute 0.011209 is 3.4% of average load 0.328985 LDB: TIME 53732.8 LOAD: AVG 0.328985 MAX 0.356592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53732.8 LOAD: AVG 0.328985 MAX 0.356592 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53732.8 LOAD: AVG 0.328985 MAX 0.346142 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53732.8 LDB: =============== DONE WITH MIGRATION ================ 53732.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44479500 -577.004 181.153 -192.753 181.153 -314.933 -9.03305 -192.753 -9.03305 473.067 GPRESSURE: 44479500 -434.664 53.4443 -193.657 81.8827 -311.756 -125.059 -83.2039 85.8722 441.03 PRESSAVG: 44479500 -52.6367 14.9428 31.2743 14.9428 -9.08306 -8.72496 31.2743 -8.72496 7.55617 GPRESSAVG: 44479500 -53.8013 15.0539 32.4702 15.29 -9.33929 -10.0517 29.1962 -8.18806 5.85064 TIMING: 44479500 CPU: 53731.8, 0.00935082/step Wall: 53731.8, 0.00935082/step, 14.3392 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44479500 1852.7345 10446.1918 6935.1728 102.9081 -81278.6121 601.2337 0.0000 0.0000 24301.6144 -37038.7567 308.8281 -61340.3712 -36862.1972 309.4719 -139.6231 -101.7970 350989.7425 -18.0545 -19.0967 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 151.407 -52.3692 -19.3318 -52.3692 290.393 -14.8912 -19.3318 -14.8912 -56.7706 GPRESSURE: 44480000 76.4874 -91.9008 88.6961 -26.9916 434.091 -57.5562 -128.346 -44.6605 -46.1458 PRESSAVG: 44480000 -15.0278 -9.15988 74.4307 -9.15988 6.37779 5.69487 74.4307 5.69487 -36.8402 GPRESSAVG: 44480000 -14.0946 -9.28661 75.8084 -9.12578 6.71287 6.00658 74.7717 6.12169 -36.2656 TIMING: 44480000 CPU: 53736.5, 0.00934498/step Wall: 53736.5, 0.00934498/step, 14.329 hours remaining, 3913.921875 MB of memory 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 1936.7158 10455.9370 6813.8094 77.4737 -81472.1910 658.1968 0.0000 0.0000 24360.8366 -37169.2217 309.5807 -61530.0583 -36993.1606 310.5148 128.3429 154.8107 350933.9108 -15.1634 -14.5491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44480000 PRESSURE: 44480500 -29.0286 -157.148 110.471 -157.148 135.385 -162.322 110.471 -162.322 -309.186 GPRESSURE: 44480500 52.4135 -257.726 28.5656 -180.133 -14.7296 13.7967 164.078 -191.596 -221.493 PRESSAVG: 44480500 -54.1469 -7.17559 19.1298 -7.17559 75.1513 -3.25692 19.1298 -3.25692 -24.551 GPRESSAVG: 44480500 -55.7905 -10.3196 17.641 -8.9466 75.9217 -2.60456 20.1157 -3.14864 -23.8432 TIMING: 44480500 CPU: 53741.1, 0.0092543/step Wall: 53741.1, 0.0092543/step, 14.1886 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44480500 1937.6573 10460.3236 6871.9022 95.7189 -81523.3509 708.4462 0.0000 0.0000 24446.4723 -37002.8303 310.6690 -61449.3026 -36828.7261 310.3754 -67.6099 -61.2697 352027.2033 -1.1822 -1.2373 LDB: ============= START OF LOAD BALANCING ============== 53747.3 LDB: ============== END OF LOAD BALANCING =============== 53747.3 LDB: =============== DONE WITH MIGRATION ================ 53747.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53747.7 LDB: Largest compute 454 load 0.044618 is 13.6% of average load 0.327282 LDB: Average compute 0.011194 is 3.4% of average load 0.327282 LDB: TIME 53747.7 LOAD: AVG 0.327282 MAX 0.361878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53747.7 LOAD: AVG 0.327282 MAX 0.361878 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53747.7 LOAD: AVG 0.327282 MAX 0.344799 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53747.7 LDB: =============== DONE WITH MIGRATION ================ 53747.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44481000 -343.998 36.9203 -66.6414 36.9203 -120.409 -489.836 -66.6414 -489.836 -335.621 GPRESSURE: 44481000 -480.671 129.187 5.36235 137.767 -59.7046 -643.601 -83.0575 -357.7 -234.388 PRESSAVG: 44481000 -8.29889 -34.928 3.12151 -34.928 42.6889 -12.2101 3.12151 -12.2101 59.9924 GPRESSAVG: 44481000 -9.3556 -33.7275 3.54676 -35.1955 43.2231 -12.7238 0.402522 -12.3097 58.8406 TIMING: 44481000 CPU: 53745.8, 0.00933657/step Wall: 53745.8, 0.00933657/step, 14.3135 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44481000 1924.1637 10366.7330 6858.5481 87.3558 -81335.0024 662.2969 0.0000 0.0000 24517.2496 -36918.6553 311.5684 -61435.9049 -36742.8360 310.2015 -266.6756 -258.2544 352172.2086 31.4608 30.9027 PRESSURE: 44481500 41.313 264.379 -257.511 264.379 147.58 -31.4655 -257.511 -31.4655 -102.739 GPRESSURE: 44481500 140.162 183.777 -246.321 211.85 150.908 -62.0136 -180.451 124.694 -104.932 PRESSAVG: 44481500 -44.194 1.07381 37.9209 1.07381 51.7881 -8.50304 37.9209 -8.50304 -24.815 GPRESSAVG: 44481500 -43.2193 0.42061 36.4938 -1.29452 49.8058 -4.96137 37.9372 -9.29632 -25.5884 TIMING: 44481500 CPU: 53750.4, 0.00928018/step Wall: 53750.4, 0.00928018/step, 14.2257 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44481500 1929.9885 10549.5994 6852.2047 76.4838 -81151.7900 509.1551 0.0000 0.0000 24390.5476 -36843.8108 309.9583 -61234.3585 -36666.7811 310.1464 28.7180 62.0460 349963.4866 -5.7403 -6.3340 PRESSURE: 44482000 33.4377 159.29 157.828 159.29 -522.162 175.958 157.828 175.958 107.238 GPRESSURE: 44482000 91.1696 229.224 246.575 439.73 -636.294 52.5325 -3.22178 167.068 211.385 PRESSAVG: 44482000 -37.8313 -43.8159 36.5164 -43.8159 7.64483 3.43588 36.5164 3.43588 -29.7403 GPRESSAVG: 44482000 -37.4391 -42.4122 37.5492 -44.0013 8.81045 0.808121 38.1744 2.36038 -30.6106 TIMING: 44482000 CPU: 53755.1, 0.00924188/step Wall: 53755.1, 0.00924188/step, 14.1658 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44482000 1919.2604 10473.9653 6918.2711 85.5072 -81181.5484 526.0428 0.0000 0.0000 24164.3796 -37094.1221 307.0841 -61258.5017 -36928.8665 310.3592 -127.1620 -111.2466 351092.6849 -19.9756 -19.7464 PRESSURE: 44482500 193.515 -247.452 366.65 -247.452 198.268 -427.254 366.65 -427.254 -668.64 GPRESSURE: 44482500 205.34 -214.834 305.319 -10.3226 35.5208 -490.646 384.737 -379.477 -489.36 PRESSAVG: 44482500 10.8198 -3.70463 13.4232 -3.70463 3.46579 0.463315 13.4232 0.463315 -25.5452 GPRESSAVG: 44482500 10.7529 -2.98444 12.6436 -4.14119 1.6086 1.54582 12.9469 -1.41432 -26.0896 TIMING: 44482500 CPU: 53759.7, 0.00929882/step Wall: 53759.7, 0.00929882/step, 14.2517 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44482500 1935.5631 10498.3752 6998.0156 95.2722 -81503.2697 726.0672 0.0000 0.0000 24481.3318 -36768.6447 311.1120 -61249.9764 -36593.3457 310.0573 -92.2858 -82.8333 349968.4058 -3.7532 -4.5760 LDB: ============= START OF LOAD BALANCING ============== 53762.2 LDB: ============== END OF LOAD BALANCING =============== 53762.2 LDB: =============== DONE WITH MIGRATION ================ 53762.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53762.5 LDB: Largest compute 3084 load 0.042263 is 12.9% of average load 0.328513 LDB: Average compute 0.011206 is 3.4% of average load 0.328513 LDB: TIME 53762.5 LOAD: AVG 0.328513 MAX 0.354194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53762.5 LOAD: AVG 0.328513 MAX 0.354194 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53762.5 LOAD: AVG 0.328513 MAX 0.345769 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53762.6 LDB: =============== DONE WITH MIGRATION ================ 53762.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44483000 425.188 -159.753 353.324 -159.753 -389.44 7.69742 353.324 7.69742 -30.1769 GPRESSURE: 44483000 271.159 -97.3787 269.206 -332.128 -208.777 158.018 266.081 -44.6548 2.81186 PRESSAVG: 44483000 26.821 23.7977 5.43707 23.7977 -10.0604 4.42424 5.43707 4.42424 -18.4716 GPRESSAVG: 44483000 24.9268 24.0482 6.7252 23.0647 -11.4228 3.29953 3.42703 6.47291 -17.9476 TIMING: 44483000 CPU: 53764.4, 0.00934051/step Wall: 53764.4, 0.00934051/step, 14.3143 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44483000 1876.6108 10426.7602 6973.6607 91.4814 -81677.3205 713.8116 0.0000 0.0000 24444.3882 -37150.6075 310.6425 -61594.9957 -36989.2454 311.4647 1.8571 21.7314 350194.4608 -0.5703 -1.4812 PRESSURE: 44483500 255.126 139.813 -197.165 139.813 -122.946 -107.401 -197.165 -107.401 -26.5375 GPRESSURE: 44483500 120.117 92.0188 -187.568 136.077 -19.5674 -257.417 -155.92 161.62 74.2929 PRESSAVG: 44483500 23.1041 0.917581 7.30886 0.917581 -31.1556 45.6109 7.30886 45.6109 17.3339 GPRESSAVG: 44483500 22.5272 1.10742 5.53164 1.23263 -29.0091 43.9554 8.98909 43.5612 16.8483 TIMING: 44483500 CPU: 53769, 0.00924107/step Wall: 53769, 0.00924107/step, 14.1607 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44483500 1892.0052 10372.2453 6927.2514 84.9820 -81672.9075 761.7992 0.0000 0.0000 24380.9734 -37253.6509 309.8366 -61634.6243 -37070.5909 310.0524 35.2141 58.2808 350533.3146 3.0941 3.4555 PRESSURE: 44484000 163.815 196.187 219.172 196.187 89.6638 -36.1793 219.172 -36.1793 289.157 GPRESSURE: 44484000 249.476 134.281 218.232 10.7978 146.901 132.801 151.241 -54.4343 212.625 PRESSAVG: 44484000 -21.6403 15.3074 46.0979 15.3074 -50.5299 -38.0835 46.0979 -38.0835 12.5256 GPRESSAVG: 44484000 -20.6831 14.5223 46.4376 15.3651 -51.2143 -38.4618 44.8604 -41.1899 12.8932 TIMING: 44484000 CPU: 53773.6, 0.00926996/step Wall: 53773.6, 0.00926996/step, 14.2036 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44484000 1889.7112 10358.2284 6909.8601 88.1024 -81355.8962 601.9089 0.0000 0.0000 24209.4526 -37298.6327 307.6569 -61508.0852 -37126.9128 308.8084 180.8785 203.0006 350548.0074 -19.8815 -19.6681 LDB: ============= START OF LOAD BALANCING ============== 53777 LDB: ============== END OF LOAD BALANCING =============== 53777 LDB: =============== DONE WITH MIGRATION ================ 53777 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53777.4 LDB: Largest compute 454 load 0.045183 is 13.8% of average load 0.328372 LDB: Average compute 0.011245 is 3.4% of average load 0.328372 LDB: TIME 53777.4 LOAD: AVG 0.328372 MAX 0.352443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53777.4 LOAD: AVG 0.328372 MAX 0.352443 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53777.4 LOAD: AVG 0.328372 MAX 0.345875 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53777.4 LDB: =============== DONE WITH MIGRATION ================ 53777.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44484500 609.035 71.2721 -97.7374 71.2721 -305.782 -170.355 -97.7374 -170.355 -171.161 GPRESSURE: 44484500 470.053 -60.2123 1.20513 -44.3082 -158.98 -337.095 -28.9578 -74.8316 -110.196 PRESSAVG: 44484500 49.3416 -14.0938 -72.7284 -14.0938 -53.7378 2.84985 -72.7284 2.84985 0.907506 GPRESSAVG: 44484500 50.8859 -15.1473 -72.7856 -14.1977 -53.6116 2.62072 -72.2559 6.17891 1.32325 TIMING: 44484500 CPU: 53778.3, 0.00925799/step Wall: 53778.3, 0.00925799/step, 14.184 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44484500 1867.7839 10359.5523 6896.8496 80.2132 -81491.8522 604.9214 0.0000 0.0000 24250.2623 -37432.2695 308.1755 -61682.5318 -37251.7809 309.4578 44.0311 66.9589 349738.7576 -1.1629 -0.4675 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 -249.526 -254.448 80.8172 -254.448 -80.0353 265.457 80.8172 265.457 -242.274 GPRESSURE: 44485000 -99.1107 -210.907 96.9291 -272.673 -119.117 140.945 244.819 -2.66834 -254.183 PRESSAVG: 44485000 -65.8159 -9.21975 10.837 -9.21975 5.40026 -67.2219 10.837 -67.2219 -28.7227 GPRESSAVG: 44485000 -65.326 -9.15549 10.8137 -10.2962 6.14369 -67.6454 13.2367 -70.0242 -26.3852 TIMING: 44485000 CPU: 53782.9, 0.00932007/step Wall: 53782.9, 0.00932008/step, 14.2778 hours remaining, 3913.921875 MB of memory 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 1854.1135 10284.7995 6871.7450 79.3912 -81458.0980 589.6964 0.0000 0.0000 24383.6524 -37394.7000 309.8706 -61778.3524 -37218.7782 308.0671 -190.6116 -157.4703 349931.0944 -29.7128 -28.5225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44485000 PRESSURE: 44485500 -201.106 -69.1288 185.863 -69.1288 -57.7935 -17.9062 185.863 -17.9062 143.56 GPRESSURE: 44485500 -69.3698 -119.162 118.406 -135.507 -17.9101 -174.713 332.576 102.436 87.4205 PRESSAVG: 44485500 -6.74473 26.6151 13.7818 26.6151 31.317 3.71904 13.7818 3.71904 -3.88501 GPRESSAVG: 44485500 -7.53846 27.0279 13.5751 25.7963 31.4765 2.51664 13.0025 4.90586 -4.05614 TIMING: 44485500 CPU: 53787.6, 0.00932554/step Wall: 53787.6, 0.00932554/step, 14.2849 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44485500 1893.8665 10496.1157 6919.3353 76.7213 -81398.6423 560.9107 0.0000 0.0000 24429.0271 -37022.6657 310.4473 -61451.6928 -36854.3337 308.6042 -38.4463 0.0469 350187.2384 6.8958 6.6273 LDB: ============= START OF LOAD BALANCING ============== 53791.9 LDB: ============== END OF LOAD BALANCING =============== 53791.9 LDB: =============== DONE WITH MIGRATION ================ 53791.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53792.3 LDB: Largest compute 3084 load 0.042523 is 12.9% of average load 0.329199 LDB: Average compute 0.011216 is 3.4% of average load 0.329199 LDB: TIME 53792.3 LOAD: AVG 0.329199 MAX 0.356372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53792.3 LOAD: AVG 0.329199 MAX 0.356372 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53792.3 LOAD: AVG 0.329199 MAX 0.346826 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53792.3 LDB: =============== DONE WITH MIGRATION ================ 53792.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44486000 -559.321 -96.9108 -179.772 -96.9108 15.8296 17.1327 -179.772 17.1327 -18.999 GPRESSURE: 44486000 -470.09 -155.099 -247.608 -56.7144 -13.1786 73.264 -82.4732 91.8314 -37.9791 PRESSAVG: 44486000 7.29945 -7.46437 -56.8935 -7.46437 27.4995 -19.3224 -56.8935 -19.3224 -39.4928 GPRESSAVG: 44486000 5.67962 -7.41158 -55.2136 -9.33871 28.9869 -19.3341 -57.0952 -19.759 -39.5164 TIMING: 44486000 CPU: 53792.3, 0.00935263/step Wall: 53792.3, 0.00935263/step, 14.3251 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44486000 1877.4595 10459.4489 6925.1937 83.4163 -81381.8990 533.9683 0.0000 0.0000 24588.4690 -36913.9434 312.4735 -61502.4124 -36730.6155 310.7332 -187.4969 -173.7492 351470.7886 -1.5646 -1.6167 PRESSURE: 44486500 -238.908 250.497 258.639 250.497 -119.503 -211.593 258.639 -211.593 33.7019 GPRESSURE: 44486500 -245.113 47.0263 189.819 272.755 -53.3954 -225.984 9.03517 -76.3615 78.8742 PRESSAVG: 44486500 -76.7312 0.286654 13.349 0.286654 68.346 21.7297 13.349 21.7297 -11.8549 GPRESSAVG: 44486500 -75.5864 1.56995 12.2857 2.18747 66.3682 21.3097 15.2733 22.2063 -10.5078 TIMING: 44486500 CPU: 53796.9, 0.00926854/step Wall: 53796.9, 0.00926854/step, 14.195 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44486500 1966.0971 10332.3163 6897.0036 88.2737 -81228.9344 523.3641 0.0000 0.0000 24389.5216 -37032.3581 309.9452 -61421.8797 -36855.9908 311.1008 -108.2366 -73.2114 350097.4036 -6.7467 -6.5753 PRESSURE: 44487000 -61.9362 214.699 -141.981 214.699 61.6785 -75.6923 -141.981 -75.6923 453.56 GPRESSURE: 44487000 44.6696 299.01 -182.164 -4.84855 137.548 1.12934 -77.8516 -152.206 386.221 PRESSAVG: 44487000 28.0195 58.2296 38.5284 58.2296 -22.3507 -20.459 38.5284 -20.459 -10.0316 GPRESSAVG: 44487000 28.8545 58.6504 38.2799 60.6463 -21.7537 -21.5365 38.0113 -19.8616 -8.86233 TIMING: 44487000 CPU: 53801.5, 0.00930486/step Wall: 53801.5, 0.00930486/step, 14.2494 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44487000 1895.1307 10509.5058 6849.4726 92.4424 -81387.6689 701.5457 0.0000 0.0000 24235.4183 -37104.1535 307.9868 -61339.5718 -36928.2144 310.3360 151.1008 189.4792 350517.6533 -1.4543 -0.5872 LDB: ============= START OF LOAD BALANCING ============== 53806.8 LDB: ============== END OF LOAD BALANCING =============== 53806.8 LDB: =============== DONE WITH MIGRATION ================ 53806.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53807.2 LDB: Largest compute 732 load 0.044167 is 13.5% of average load 0.328099 LDB: Average compute 0.011234 is 3.4% of average load 0.328099 LDB: TIME 53807.2 LOAD: AVG 0.328099 MAX 0.360209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53807.2 LOAD: AVG 0.328099 MAX 0.360209 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53807.2 LOAD: AVG 0.328099 MAX 0.345556 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53807.2 LDB: =============== DONE WITH MIGRATION ================ 53807.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44487500 64.4342 240.842 -48.5173 240.842 -177.646 35.6795 -48.5173 35.6795 -470.176 GPRESSURE: 44487500 -141.006 150.144 -135.37 230.719 7.25497 -78.374 -133.043 127.399 -403.582 PRESSAVG: 44487500 41.7244 94.9669 7.54658 94.9669 -26.0359 -4.61152 7.54658 -4.61152 -33.8426 GPRESSAVG: 44487500 41.4373 93.4573 8.35709 93.5204 -27.5563 -5.79816 8.59854 -4.3553 -32.5284 TIMING: 44487500 CPU: 53806.2, 0.00933523/step Wall: 53806.2, 0.00933523/step, 14.2946 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44487500 1880.9850 10481.7601 6832.0562 94.1340 -81751.2160 658.0921 0.0000 0.0000 24417.2777 -37386.9110 310.2979 -61804.1887 -37196.4362 309.9578 -194.4626 -179.1111 349723.1108 -6.0514 -6.2158 PRESSURE: 44488000 -74.7771 -48.0622 -101.331 -48.0622 -62.894 108.715 -101.331 108.715 552.728 GPRESSURE: 44488000 18.5851 0.384184 -73.4385 -2.20873 -152.556 -61.4193 -66.3646 167.743 552.958 PRESSAVG: 44488000 -25.63 38.8391 35.0347 38.8391 24.6588 3.48563 35.0347 3.48563 13.838 GPRESSAVG: 44488000 -26.0027 39.2496 35.1494 37.2755 25.2229 5.11958 35.4098 1.96994 13.4178 TIMING: 44488000 CPU: 53810.8, 0.00922518/step Wall: 53810.8, 0.00922518/step, 14.1248 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44488000 1848.8719 10463.4023 6924.1805 78.9743 -81320.0464 540.3007 0.0000 0.0000 24481.4938 -36982.8230 311.1140 -61464.3168 -36803.4926 310.1326 138.3523 139.6623 350586.1528 4.2889 4.2127 PRESSURE: 44488500 -275.046 255.006 -587.439 255.006 60.0421 -13.6976 -587.439 -13.6976 -233.28 GPRESSURE: 44488500 -238.561 242.055 -529.543 283.224 80.2932 122.54 -625.183 -186.822 -282.369 PRESSAVG: 44488500 -51.857 64.3988 57.55 64.3988 29.8348 -23.2601 57.55 -23.2601 22.0052 GPRESSAVG: 44488500 -52.5657 66.7798 56.6647 63.0937 31.0295 -23.9994 57.5183 -23.0783 20.8336 TIMING: 44488500 CPU: 53815.4, 0.00923884/step Wall: 53815.4, 0.00923884/step, 14.1444 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44488500 1905.1874 10544.9346 6925.8849 101.9213 -81230.7154 521.5460 0.0000 0.0000 24431.4104 -36799.8307 310.4775 -61231.2412 -36621.2267 311.0738 -149.4281 -146.8787 350975.6946 -0.0057 -0.2342 LDB: ============= START OF LOAD BALANCING ============== 53821.6 LDB: ============== END OF LOAD BALANCING =============== 53821.6 LDB: =============== DONE WITH MIGRATION ================ 53821.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53822 LDB: Largest compute 744 load 0.043120 is 13.1% of average load 0.329035 LDB: Average compute 0.011228 is 3.4% of average load 0.329035 LDB: TIME 53822 LOAD: AVG 0.329035 MAX 0.354759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53822 LOAD: AVG 0.329035 MAX 0.354759 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53822 LOAD: AVG 0.329035 MAX 0.346195 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53822 LDB: =============== DONE WITH MIGRATION ================ 53822 Info: useSync: 1 useProxySync: 0 PRESSURE: 44489000 273.342 97.3925 80.4013 97.3925 -55.8012 -99.1449 80.4013 -99.1449 -72.0603 GPRESSURE: 44489000 199.363 1.81125 -63.5354 -8.68288 110.604 -110.743 100.433 -282.104 -49.9511 PRESSAVG: 44489000 -36.6142 28.6951 25.2188 28.6951 27.0346 3.3381 25.2188 3.3381 -3.62609 GPRESSAVG: 44489000 -36.681 29.2616 24.9222 29.226 25.2559 3.90268 25.9344 3.34941 -4.04588 TIMING: 44489000 CPU: 53820.1, 0.00935813/step Wall: 53820.1, 0.00935813/step, 14.3257 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44489000 1914.7719 10406.4161 6905.6764 98.1259 -81589.3475 698.2797 0.0000 0.0000 24479.5401 -37086.5375 311.0892 -61566.0776 -36903.5659 311.3834 48.4935 86.6720 350588.1641 -4.4019 -5.1570 PRESSURE: 44489500 -8.82987 -207.319 -73.9173 -207.319 146.209 -129.236 -73.9173 -129.236 -482.383 GPRESSURE: 44489500 -27.0264 -101.301 120.084 -199.239 101.312 -79.0261 -121.278 -216.905 -399.516 PRESSAVG: 44489500 25.5198 20.8535 24.242 20.8535 9.19448 27.6829 24.242 27.6829 -4.21632 GPRESSAVG: 44489500 24.1701 21.7134 24.4769 20.2575 8.65913 26.2818 22.3144 27.673 -4.22941 TIMING: 44489500 CPU: 53824.7, 0.00921239/step Wall: 53824.7, 0.00921239/step, 14.1014 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44489500 1873.8716 10230.5762 6825.6183 98.8510 -81108.1441 515.6342 0.0000 0.0000 24461.5704 -37102.0225 310.8608 -61563.5928 -36921.3301 309.6757 -115.0014 -108.4101 351815.4822 10.1660 9.5333 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 -27.7783 116.206 -30.1583 116.206 -338.995 259.442 -30.1583 259.442 47.6263 GPRESSURE: 44490000 30.8189 83.9051 -27.246 86.103 -263.047 200.936 -43.5037 197.41 61.9176 PRESSAVG: 44490000 -39.7755 -10.6355 8.14408 -10.6355 80.5955 -22.16 8.14408 -22.16 13.8661 GPRESSAVG: 44490000 -39.2812 -9.18071 8.80179 -11.4472 80.9388 -22.4059 9.78678 -20.3918 11.3293 TIMING: 44490000 CPU: 53829.4, 0.00928452/step Wall: 53829.4, 0.00928452/step, 14.2105 hours remaining, 3913.921875 MB of memory 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 1922.1608 10464.0161 6905.6755 96.9266 -81497.4923 781.8140 0.0000 0.0000 24314.0913 -37012.8080 308.9866 -61326.8993 -36841.8594 310.1755 -106.3824 -56.7701 351832.5263 18.2287 17.6623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44490000 PRESSURE: 44490500 -53.2857 -267.137 363.011 -267.137 -137.428 278.471 363.011 278.471 -130.048 GPRESSURE: 44490500 -63.9569 -61.645 348.304 -213.042 -63.3587 354.202 67.1026 48.9682 -158.577 PRESSAVG: 44490500 -82.8957 -54.224 32.2057 -54.224 33.7996 7.67814 32.2057 7.67814 12.4057 GPRESSAVG: 44490500 -83.1621 -54.715 31.9577 -53.041 34.8898 8.19157 31.8496 7.87208 11.0704 TIMING: 44490500 CPU: 53834, 0.00924158/step Wall: 53834, 0.00924158/step, 14.1435 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44490500 1905.7051 10436.5894 6861.5461 96.8541 -81410.0623 637.1697 0.0000 0.0000 24461.5756 -37010.6223 310.8609 -61472.1978 -36833.8265 310.9115 -106.9206 -95.2974 352381.5217 -12.2302 -12.4006 LDB: ============= START OF LOAD BALANCING ============== 53836.5 LDB: ============== END OF LOAD BALANCING =============== 53836.5 LDB: =============== DONE WITH MIGRATION ================ 53836.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53836.8 LDB: Largest compute 3084 load 0.043351 is 13.3% of average load 0.326520 LDB: Average compute 0.011155 is 3.4% of average load 0.326520 LDB: TIME 53836.8 LOAD: AVG 0.32652 MAX 0.353363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53836.8 LOAD: AVG 0.32652 MAX 0.353363 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53836.8 LOAD: AVG 0.32652 MAX 0.343982 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53836.8 LDB: =============== DONE WITH MIGRATION ================ 53836.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44491000 41.4867 -107.291 110.642 -107.291 240.119 -97.7322 110.642 -97.7322 -232.856 GPRESSURE: 44491000 65.8191 -83.2419 119.353 -56.3924 133.989 -43.5861 242.464 -146.537 -103.147 PRESSAVG: 44491000 -12.9779 -24.71 7.6369 -24.71 14.3749 -44.7718 7.6369 -44.7718 10.6852 GPRESSAVG: 44491000 -11.3264 -24.9409 8.09039 -23.7636 12.5478 -45.7965 8.79036 -44.6769 12.0361 TIMING: 44491000 CPU: 53838.6, 0.00924396/step Wall: 53838.6, 0.00924396/step, 14.1458 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44491000 1931.5778 10439.5342 6845.3973 82.7273 -81362.8788 627.0757 0.0000 0.0000 24323.6781 -37112.8883 309.1085 -61436.5664 -36933.5004 310.9575 16.2498 32.2204 349784.5196 4.0274 4.4192 PRESSURE: 44491500 61.1438 -9.11512 201.756 -9.11512 250.62 -12.1649 201.756 -12.1649 428.276 GPRESSURE: 44491500 76.0804 -99.3015 183.474 49.1089 245.149 -34.723 328.158 3.36082 455.772 PRESSAVG: 44491500 -15.6507 -75.2891 -14.7476 -75.2891 7.13338 -41.6275 -14.7476 -41.6275 -0.721993 GPRESSAVG: 44491500 -16.6477 -75.7161 -13.5201 -75.6317 4.05092 -41.5381 -14.9776 -41.8553 0.163959 TIMING: 44491500 CPU: 53843.2, 0.00925399/step Wall: 53843.2, 0.00925399/step, 14.1599 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44491500 1929.5286 10390.1776 6908.9673 99.3407 -81530.2313 783.7291 0.0000 0.0000 24387.2839 -37031.2041 309.9168 -61418.4880 -36856.4535 310.5232 246.6800 259.0004 350391.3997 -3.0798 -4.1443 PRESSURE: 44492000 -779.32 -45.0914 480.724 -45.0914 -2.56651 -69.5662 480.724 -69.5662 -746.968 GPRESSURE: 44492000 -715.319 117.378 414.138 -61.4603 -119.717 15.8921 377.534 -157.654 -616.479 PRESSAVG: 44492000 -30.7608 19.1753 -48.8353 19.1753 87.5989 11.0173 -48.8353 11.0173 1.62663 GPRESSAVG: 44492000 -31.5228 19.8423 -49.8965 19.4926 88.8724 9.74901 -48.4576 11.4542 2.45489 TIMING: 44492000 CPU: 53847.9, 0.00926684/step Wall: 53847.9, 0.00926684/step, 14.1783 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44492000 1920.9598 10428.3343 6874.0628 84.7976 -81230.0865 448.9168 0.0000 0.0000 24394.6478 -37078.3672 310.0104 -61473.0151 -36907.1657 310.7597 -509.6181 -483.8380 350923.1826 19.4882 19.9348 LDB: ============= START OF LOAD BALANCING ============== 53851.3 LDB: ============== END OF LOAD BALANCING =============== 53851.3 LDB: =============== DONE WITH MIGRATION ================ 53851.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53851.6 LDB: Largest compute 3083 load 0.043363 is 13.2% of average load 0.327563 LDB: Average compute 0.011204 is 3.4% of average load 0.327563 LDB: TIME 53851.6 LOAD: AVG 0.327563 MAX 0.351059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53851.7 LOAD: AVG 0.327563 MAX 0.351059 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53851.7 LOAD: AVG 0.327563 MAX 0.345241 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53851.7 LDB: =============== DONE WITH MIGRATION ================ 53851.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44492500 -167.06 91.196 -299.289 91.196 -526.465 61.6657 -299.289 61.6657 220.579 GPRESSURE: 44492500 -269.213 152.838 -231.362 45.9786 -383.284 148.715 -118.994 109.369 201.757 PRESSAVG: 44492500 -69.8327 -38.7622 -36.3798 -38.7622 34.2401 -7.14396 -36.3798 -7.14396 17.4594 GPRESSAVG: 44492500 -68.5438 -36.8268 -37.0902 -40.6491 35.134 -5.80726 -36.1641 -8.45302 16.6622 TIMING: 44492500 CPU: 53852.5, 0.009274/step Wall: 53852.5, 0.009274/step, 14.1879 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44492500 1905.1543 10297.4749 6886.0267 103.9830 -81304.3008 466.6827 0.0000 0.0000 24495.9803 -37148.9988 311.2981 -61644.9791 -36963.3679 310.3507 -157.6487 -150.2463 351160.4041 -6.0444 -5.5826 PRESSURE: 44493000 -9.46979 -262.552 -108.763 -262.552 397.847 25.0413 -108.763 25.0413 -16.8267 GPRESSURE: 44493000 126.571 -196.846 -111.22 -235.035 340.859 -27.1964 -212.262 159.721 -76.1139 PRESSAVG: 44493000 -13.0723 -79.093 -3.73837 -79.093 0.59007 0.754137 -3.73837 0.754137 -22.6526 GPRESSAVG: 44493000 -13.7517 -78.4131 -0.981545 -79.6116 -1.06708 0.331289 -5.53936 -2.80894 -21.41 TIMING: 44493000 CPU: 53857.1, 0.00925357/step Wall: 53857.1, 0.00925357/step, 14.1554 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44493000 1911.2370 10373.7624 6878.4113 93.4881 -81593.8472 737.4418 0.0000 0.0000 24624.9449 -36974.5617 312.9370 -61599.5066 -36795.6895 311.2049 123.8501 130.4388 350007.9268 -11.7116 -12.0763 PRESSURE: 44493500 109.199 -119.793 73.5511 -119.793 282.935 -274.904 73.5511 -274.904 19.3953 GPRESSURE: 44493500 174.481 33.1171 156.591 -8.19656 245.667 -232.657 -112.123 -274.189 74.4579 PRESSAVG: 44493500 -11.883 -52.6791 1.75257 -52.6791 4.45046 31.0545 1.75257 31.0545 -1.99096 GPRESSAVG: 44493500 -10.083 -53.4641 1.71891 -51.6181 4.73619 30.8145 0.542674 32.8412 -1.56643 TIMING: 44493500 CPU: 53861.8, 0.00924299/step Wall: 53861.8, 0.00924299/step, 14.1379 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44493500 1899.4732 10594.4249 6813.3501 94.7379 -81447.8749 628.0259 0.0000 0.0000 24393.3293 -37024.5337 309.9936 -61417.8629 -36860.4400 311.3170 137.1764 164.8686 350289.3425 -3.1412 -2.3044 LDB: ============= START OF LOAD BALANCING ============== 53866.1 LDB: ============== END OF LOAD BALANCING =============== 53866.1 LDB: =============== DONE WITH MIGRATION ================ 53866.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53866.4 LDB: Largest compute 454 load 0.045484 is 13.8% of average load 0.329561 LDB: Average compute 0.011224 is 3.4% of average load 0.329561 LDB: TIME 53866.5 LOAD: AVG 0.329561 MAX 0.357826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53866.5 LOAD: AVG 0.329561 MAX 0.357826 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53866.5 LOAD: AVG 0.329561 MAX 0.347207 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53866.5 LDB: =============== DONE WITH MIGRATION ================ 53866.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44494000 296.354 -126.245 79.4257 -126.245 209.52 -188.353 79.4257 -188.353 405.247 GPRESSURE: 44494000 387.569 -98.967 83.2519 -140.486 226.376 -323.644 150.096 -223.038 364.222 PRESSAVG: 44494000 14.6633 -2.58644 25.3905 -2.58644 -18.9576 23.0277 25.3905 23.0277 5.16009 GPRESSAVG: 44494000 14.5676 -2.67862 25.3635 -4.4287 -18.653 25.2452 24.8864 24.0563 4.37563 TIMING: 44494000 CPU: 53866.4, 0.00929157/step Wall: 53866.4, 0.00929157/step, 14.2109 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44494000 1878.6728 10397.2502 6847.2532 86.3482 -81509.4377 758.8341 0.0000 0.0000 24300.6702 -37240.4091 308.8161 -61541.0792 -37057.1587 309.8959 303.7070 326.0556 351242.5748 0.2886 0.0968 PRESSURE: 44494500 238.134 -128.905 -7.63463 -128.905 526.912 -28.2869 -7.63463 -28.2869 533.1 GPRESSURE: 44494500 281.318 22.3384 5.54104 -153.562 482.793 -70.1005 67.2297 -8.11914 510.363 PRESSAVG: 44494500 -62.203 -33.1689 27.8776 -33.1689 42.5091 15.2691 27.8776 15.2691 9.82782 GPRESSAVG: 44494500 -61.1177 -32.7424 27.1564 -33.59 39.7949 14.5155 26.5257 16.5602 10.7676 TIMING: 44494500 CPU: 53871, 0.00927528/step Wall: 53871, 0.00927528/step, 14.1847 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44494500 1892.8358 10426.0653 6828.6733 89.5098 -81836.9519 796.7177 0.0000 0.0000 24627.8061 -37175.3439 312.9734 -61803.1500 -36991.8615 310.0614 432.7155 424.8249 348711.7579 -3.2887 -3.5184 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 422.191 32.3739 -293.938 32.3739 -59.3832 -160.003 -293.938 -160.003 163.32 GPRESSURE: 44495000 330.817 79.1276 -339.66 166.582 61.8212 -34.5517 -142.338 -217.216 181.736 PRESSAVG: 44495000 50.4726 -0.199106 -20.1218 -0.199106 22.7828 4.86845 -20.1218 4.86845 4.25525 GPRESSAVG: 44495000 49.9802 0.41133 -19.6978 1.26452 24.0204 4.19749 -19.22 6.86962 4.72076 TIMING: 44495000 CPU: 53875.7, 0.00926417/step Wall: 53875.7, 0.00926417/step, 14.1665 hours remaining, 3913.921875 MB of memory 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 1871.8036 10408.3552 6911.7124 89.7578 -81417.6188 740.3460 0.0000 0.0000 24502.0931 -36893.5507 311.3758 -61395.6438 -36718.8405 310.6543 175.3759 191.4581 349351.1261 25.8369 26.2405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44495000 LDB: ============= START OF LOAD BALANCING ============== 53880.9 LDB: ============== END OF LOAD BALANCING =============== 53880.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53880.9 LDB: ============= START OF LOAD BALANCING ============== 53881.3 LDB: Largest compute 454 load 0.043831 is 13.3% of average load 0.329144 LDB: Average compute 0.011246 is 3.4% of average load 0.329144 LDB: TIME 53881.3 LOAD: AVG 0.329144 MAX 0.349489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53881.3 LOAD: AVG 0.329144 MAX 0.349489 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53881.3 LOAD: AVG 0.329144 MAX 0.347046 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53881.3 LDB: =============== DONE WITH MIGRATION ================ 53881.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44495500 36.976 42.1717 12.2435 42.1717 -53.8215 -152.569 12.2435 -152.569 -463.863 GPRESSURE: 44495500 -34.9783 40.7289 54.6486 -85.7142 -66.706 -265.603 86.0636 -166.956 -351.199 PRESSAVG: 44495500 18.8402 -46.9662 -32.6508 -46.9662 -7.29904 42.3528 -32.6508 42.3528 -5.29692 GPRESSAVG: 44495500 18.9964 -48.2407 -33.2715 -45.4983 -7.10473 41.4777 -31.5079 41.2918 -6.2285 TIMING: 44495500 CPU: 53880.3, 0.0092567/step Wall: 53880.3, 0.0092567/step, 14.1537 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44495500 1911.5687 10554.6304 6876.9228 91.4153 -81240.9348 358.5906 0.0000 0.0000 24345.8883 -37101.9187 309.3907 -61447.8070 -36918.9559 311.5691 -160.2360 -150.9612 350057.4840 2.0814 1.8877 PRESSURE: 44496000 676.625 -58.3139 -95.9319 -58.3139 119.216 468.409 -95.9319 468.409 181.692 GPRESSURE: 44496000 614.377 -254.143 -10.469 -113.565 182.113 440.157 -192.77 366.067 193.312 PRESSAVG: 44496000 9.64153 -11.9835 25.561 -11.9835 -2.88881 55.942 25.561 55.942 5.44735 GPRESSAVG: 44496000 8.29372 -11.777 25.0302 -11.3778 -3.21773 56.0014 24.5548 57.8507 4.66038 TIMING: 44496000 CPU: 53884.9, 0.00922447/step Wall: 53884.9, 0.00922447/step, 14.1032 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44496000 1861.8680 10500.2789 6861.2984 81.5480 -81671.2680 826.4956 0.0000 0.0000 24508.2973 -37031.4818 311.4546 -61539.7792 -36860.6931 310.8314 325.8445 329.9338 348817.6720 4.0667 3.2455 PRESSURE: 44496500 107.188 -161.654 299.259 -161.654 -148.534 206.835 299.259 206.835 -266.671 GPRESSURE: 44496500 -41.8356 -138.679 237.006 -86.1824 -56.7549 83.3089 247.807 198.433 -150.873 PRESSAVG: 44496500 29.0265 -21.7387 24.8696 -21.7387 41.8497 65.0434 24.8696 65.0434 -2.51898 GPRESSAVG: 44496500 28.1552 -22.737 25.7417 -20.6886 40.7803 66.2585 22.6334 66.2683 -3.1141 TIMING: 44496500 CPU: 53889.5, 0.00923852/step Wall: 53889.5, 0.00923852/step, 14.1234 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44496500 1968.1578 10497.1866 6856.5802 105.5191 -81661.0519 651.4704 0.0000 0.0000 24546.4225 -37035.7153 311.9391 -61582.1378 -36862.6691 311.2219 -102.6725 -83.1544 348676.2467 22.7858 21.9405 LDB: ============= START OF LOAD BALANCING ============== 53895.7 LDB: ============== END OF LOAD BALANCING =============== 53895.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53895.7 LDB: ============= START OF LOAD BALANCING ============== 53896.1 LDB: Largest compute 3084 load 0.043691 is 13.3% of average load 0.329342 LDB: Average compute 0.011230 is 3.4% of average load 0.329342 LDB: TIME 53896.1 LOAD: AVG 0.329342 MAX 0.356305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53896.1 LOAD: AVG 0.329342 MAX 0.356305 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53896.1 LOAD: AVG 0.329342 MAX 0.347018 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53896.1 LDB: =============== DONE WITH MIGRATION ================ 53896.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44497000 372.697 -269.387 -317.897 -269.387 -146.435 28.6533 -317.897 28.6533 315.326 GPRESSURE: 44497000 247.448 -178.519 -416.699 -375.607 27.9479 96.329 -86.1407 46.0191 336.574 PRESSAVG: 44497000 28.9375 -49.615 -18.5651 -49.615 -11.9362 42.9142 -18.5651 42.9142 -3.47466 GPRESSAVG: 44497000 29.3805 -48.7337 -18.8258 -51.8444 -11.9768 40.9151 -17.5549 43.3306 -4.07083 TIMING: 44497000 CPU: 53894.2, 0.00928025/step Wall: 53894.2, 0.00928025/step, 14.1859 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44497000 1954.3793 10420.9459 6847.4004 76.5300 -81812.5188 722.6239 0.0000 0.0000 24601.1478 -37189.4915 312.6346 -61790.6392 -37007.9434 311.2325 180.5294 203.9900 348964.9909 4.5089 4.4443 PRESSURE: 44497500 -30.2161 59.3983 -86.9125 59.3983 -91.8087 -280.217 -86.9125 -280.217 -155.934 GPRESSURE: 44497500 39.5289 -3.57542 -32.4731 -52.1365 -89.2273 -410.302 84.5895 -188.591 -170.617 PRESSAVG: 44497500 61.7971 -39.2847 28.3409 -39.2847 -75.8943 94.3984 28.3409 94.3984 17.9668 GPRESSAVG: 44497500 62.6727 -38.3709 27.4504 -37.7998 -76.1549 93.7295 30.0017 95.4324 18.0347 TIMING: 44497500 CPU: 53898.8, 0.00928498/step Wall: 53898.8, 0.00928498/step, 14.1918 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44497500 1942.0561 10470.2336 6836.5239 80.6397 -81547.9021 691.0934 0.0000 0.0000 24539.3516 -36988.0037 311.8493 -61527.3554 -36809.8529 311.5578 -92.6531 -73.4384 349333.8857 1.2899 1.5175 PRESSURE: 44498000 -499.788 -109.196 79.1244 -109.196 -451.138 122.935 79.1244 122.935 -441.827 GPRESSURE: 44498000 -343.426 -218.037 -15.169 -119.998 -487.656 9.17284 -44.3024 284.402 -511.107 PRESSAVG: 44498000 28.4437 -18.8801 8.30444 -18.8801 -40.7415 37.5977 8.30444 37.5977 11.4335 GPRESSAVG: 44498000 28.3532 -19.2325 9.58023 -18.8197 -41.1926 37.6468 6.33005 37.1393 10.4668 TIMING: 44498000 CPU: 53903.4, 0.00922924/step Wall: 53903.4, 0.00922924/step, 14.1054 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44498000 1903.7129 10420.9857 6784.4405 93.6416 -81048.9795 272.9448 0.0000 0.0000 24446.9686 -37126.2853 310.6753 -61573.2539 -36948.1884 311.2261 -464.2509 -447.3966 350578.1335 -0.2881 -0.7909 PRESSURE: 44498500 -209.08 -195.874 62.6379 -195.874 -593.159 193.142 62.6379 193.142 -675.596 GPRESSURE: 44498500 -175.908 -410.917 168.18 -230.49 -558.999 241.53 -24.7735 21.0588 -736.9 PRESSAVG: 44498500 32.4027 8.33729 -43.729 8.33729 -17.2857 38.7164 -43.729 38.7164 -12.8747 GPRESSAVG: 44498500 31.2847 7.65599 -44.3614 7.23717 -17.7379 39.2522 -42.178 39.4718 -13.2021 TIMING: 44498500 CPU: 53908.1, 0.00925702/step Wall: 53908.1, 0.00925702/step, 14.1465 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44498500 1949.5635 10493.9763 6825.0403 97.1342 -81290.3882 301.9581 0.0000 0.0000 24530.2482 -37092.4675 311.7336 -61622.7158 -36918.0936 310.5516 -492.6114 -490.6021 348959.7344 0.7474 0.1149 LDB: ============= START OF LOAD BALANCING ============== 53910.5 LDB: ============== END OF LOAD BALANCING =============== 53910.5 LDB: =============== DONE WITH MIGRATION ================ 53910.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53910.9 LDB: Largest compute 454 load 0.046334 is 14.1% of average load 0.329093 LDB: Average compute 0.011258 is 3.4% of average load 0.329093 LDB: TIME 53910.9 LOAD: AVG 0.329093 MAX 0.355406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53910.9 LOAD: AVG 0.329093 MAX 0.355406 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53910.9 LOAD: AVG 0.329093 MAX 0.345912 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53910.9 LDB: =============== DONE WITH MIGRATION ================ 53910.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44499000 550.859 -188.054 -121.534 -188.054 -437.701 -32.6493 -121.534 -32.6493 -60.0941 GPRESSURE: 44499000 438.087 -147.286 -164.125 -147.884 -326.387 35.5531 -138.632 21.0391 27.1087 PRESSAVG: 44499000 -28.9736 -5.57175 8.15644 -5.57175 -41.2783 69.6442 8.15644 69.6442 -4.90541 GPRESSAVG: 44499000 -29.5569 -4.02534 7.2549 -4.82986 -40.3458 66.6675 8.62646 69.5596 -4.83604 TIMING: 44499000 CPU: 53912.7, 0.00929921/step Wall: 53912.7, 0.00929921/step, 14.2097 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44499000 1984.9814 10410.6386 6847.4987 90.5061 -81364.6057 520.8798 0.0000 0.0000 24462.2137 -37047.8875 310.8690 -61510.1011 -36871.1489 310.3203 17.6877 46.2698 349105.3895 -25.0524 -24.9129 PRESSURE: 44499500 133.339 286.186 -312.654 286.186 -318.008 -131.947 -312.654 -131.947 -415.325 GPRESSURE: 44499500 75.2899 199.102 -257.642 75.8947 -271.074 7.47264 -186.756 -68.9943 -343.15 PRESSAVG: 44499500 -8.80833 -36.6756 39.7785 -36.6756 -30.6708 -22.0098 39.7785 -22.0098 1.87828 GPRESSAVG: 44499500 -7.98843 -37.0006 39.8062 -36.9252 -32.4881 -19.6093 38.93 -21.1058 1.07677 TIMING: 44499500 CPU: 53917.3, 0.00922805/step Wall: 53917.3, 0.00922805/step, 14.0997 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44499500 1895.8597 10457.1205 6853.6600 98.5210 -81308.3022 526.6142 0.0000 0.0000 24486.0169 -36990.5099 311.1715 -61476.5268 -36810.3738 311.1754 -199.9980 -179.6448 350413.3928 -12.5336 -13.1333 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 -50.3762 6.58279 15.8547 6.58279 167.943 -90.7291 15.8547 -90.7291 748.47 GPRESSURE: 44500000 -77.4731 -56.2467 -35.3323 -101.91 214.568 -183.938 -86.4325 -182.367 771.172 PRESSAVG: 44500000 -23.4708 -46.4735 39.2467 -46.4735 -49.2535 -14.8169 39.2467 -14.8169 12.1333 GPRESSAVG: 44500000 -22.4023 -47.8193 42.3687 -45.8788 -48.7814 -15.4571 37.7539 -14.3974 11.3119 TIMING: 44500000 CPU: 53921.9, 0.00922927/step Wall: 53921.9, 0.00922926/step, 14.1003 hours remaining, 3913.921875 MB of memory 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 1905.2548 10534.8852 6840.2193 90.7349 -81282.0583 571.7862 0.0000 0.0000 24438.8502 -36900.3276 310.5721 -61339.1779 -36723.6451 311.5778 288.6790 302.7558 350082.8264 -20.1970 -19.9573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500000 LDB: ============= START OF LOAD BALANCING ============== 53925.3 LDB: ============== END OF LOAD BALANCING =============== 53925.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53925.3 LDB: ============= START OF LOAD BALANCING ============== 53925.7 LDB: Largest compute 3084 load 0.043554 is 13.3% of average load 0.328199 LDB: Average compute 0.011195 is 3.4% of average load 0.328199 LDB: TIME 53925.7 LOAD: AVG 0.328199 MAX 0.351159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53925.7 LOAD: AVG 0.328199 MAX 0.351159 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53925.7 LOAD: AVG 0.328199 MAX 0.345699 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53925.7 LDB: =============== DONE WITH MIGRATION ================ 53925.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44500500 357.097 -87.2961 -386.153 -87.2961 178.028 219.909 -386.153 219.909 -62.0257 GPRESSURE: 44500500 352.884 -181.238 -348.98 -133.173 293.661 140.22 -496.286 131.842 -159.406 PRESSAVG: 44500500 -6.98671 -8.33727 -30.8055 -8.33727 -3.88485 8.49663 -30.8055 8.49663 -13.7447 GPRESSAVG: 44500500 -7.42197 -7.71727 -31.238 -7.38144 -4.55331 8.4799 -32.8638 9.44043 -14.5715 TIMING: 44500500 CPU: 53926.6, 0.00926836/step Wall: 53926.6, 0.00926836/step, 14.1587 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44500500 1925.2515 10329.6616 6856.7473 90.7750 -81389.2874 704.0854 0.0000 0.0000 24567.0160 -36915.7506 312.2008 -61482.7666 -36736.0126 311.0709 157.6997 162.3797 352623.2245 -8.2054 -8.8489 PRESSURE: 44501000 168.966 188.785 -241.757 188.785 -228.215 -55.2463 -241.757 -55.2463 84.5477 GPRESSURE: 44501000 279.348 38.8718 -213.567 152.829 -159.756 14.5798 -294.886 -67.2567 0.66185 PRESSAVG: 44501000 24.3875 -46.8165 60.4437 -46.8165 -12.2357 42.7676 60.4437 42.7676 -21.8371 GPRESSAVG: 44501000 24.9175 -47.5942 61.2484 -45.4411 -13.7359 43.8671 61.9193 41.3869 -23.7663 TIMING: 44501000 CPU: 53931.2, 0.00921354/step Wall: 53931.2, 0.00921354/step, 14.0737 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44501000 1934.3331 10394.3421 6870.1420 87.4424 -81687.2460 889.3013 0.0000 0.0000 24149.5290 -37362.1561 306.8954 -61511.6851 -37189.3336 310.2736 8.4329 40.0846 350898.4567 -3.2284 -4.1949 PRESSURE: 44501500 -141.709 141.383 428.624 141.383 31.4598 109.789 428.624 109.789 -191.687 GPRESSURE: 44501500 -113.574 -28.4438 502.217 259.707 78.6969 77.5315 444.955 216.376 -157.065 PRESSAVG: 44501500 -22.4364 21.203 -2.11056 21.203 21.8651 0.870121 -2.11056 0.870122 -31.601 GPRESSAVG: 44501500 -21.6279 21.4151 -0.108011 20.5135 21.2519 -0.885943 -1.82909 2.28293 -32.8423 TIMING: 44501500 CPU: 53935.8, 0.00924969/step Wall: 53935.8, 0.00924969/step, 14.1276 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44501500 1932.5255 10393.7880 6839.2600 100.0357 -81429.5534 622.5785 0.0000 0.0000 24245.3668 -37295.9989 308.1133 -61541.3657 -37128.3556 308.4038 -100.6452 -63.9805 350739.7970 -10.7241 -11.0728 LDB: ============= START OF LOAD BALANCING ============== 53940.1 LDB: ============== END OF LOAD BALANCING =============== 53940.1 LDB: =============== DONE WITH MIGRATION ================ 53940.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53940.5 LDB: Largest compute 3084 load 0.047330 is 14.3% of average load 0.330244 LDB: Average compute 0.011228 is 3.4% of average load 0.330244 LDB: TIME 53940.5 LOAD: AVG 0.330244 MAX 0.352929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53940.5 LOAD: AVG 0.330244 MAX 0.352929 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53940.5 LOAD: AVG 0.330244 MAX 0.34782 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53940.5 LDB: =============== DONE WITH MIGRATION ================ 53940.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44502000 331.733 -79.9183 -187.711 -79.9183 -234.201 -7.50372 -187.711 -7.50372 21.2662 GPRESSURE: 44502000 265.998 -10.3773 -183.641 -83.9755 -128.562 35.1629 -449.665 121.416 26.1394 PRESSAVG: 44502000 47.2448 -16.1819 17.1083 -16.1819 -42.1716 -6.27178 17.1083 -6.27178 -10.5784 GPRESSAVG: 44502000 46.9454 -14.4774 15.9146 -17.1594 -42.5949 -5.38375 15.3999 -4.31674 -11.315 TIMING: 44502000 CPU: 53940.4, 0.00924296/step Wall: 53940.4, 0.00924296/step, 14.1161 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44502000 1940.4607 10411.3983 6846.4939 88.8291 -81390.4201 579.5829 0.0000 0.0000 24384.5080 -37139.1471 309.8815 -61523.6551 -36968.6018 310.0350 39.5994 54.5250 350011.4924 -1.8351 -2.3215 PRESSURE: 44502500 234.992 -313.5 9.86042 -313.5 450.212 -362.948 9.86042 -362.948 -275.42 GPRESSURE: 44502500 258.604 -206.198 -161.731 -214.92 557.792 -254.109 -83.4049 -453.143 -269.244 PRESSAVG: 44502500 -11.376 -61.1425 5.94063 -61.1425 -6.11381 6.67292 5.94063 6.67292 15.4915 GPRESSAVG: 44502500 -11.7952 -61.7501 6.0186 -58.9052 -5.35619 5.37334 8.49619 8.49841 14.2875 TIMING: 44502500 CPU: 53945.1, 0.00925221/step Wall: 53945.1, 0.00925221/step, 14.1289 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44502500 1864.6167 10368.0219 6796.4874 93.9027 -81798.3566 918.4331 0.0000 0.0000 24375.1059 -37381.7890 309.7620 -61756.8949 -37205.7794 309.6473 136.5948 182.3841 351145.2357 -0.6661 -0.9546 PRESSURE: 44503000 -195.52 -185.433 52.6691 -185.433 73.9351 121.516 52.6691 121.516 -200.678 GPRESSURE: 44503000 -65.7673 -35.6516 75.4611 -148.852 4.40996 155.528 8.35177 -129.332 -241.333 PRESSAVG: 44503000 -10.8712 12.8194 5.63788 12.8194 0.366496 63.2842 5.63788 63.2842 -9.30197 GPRESSAVG: 44503000 -12.4269 12.5119 4.92974 12.2141 1.68365 64.2661 3.51573 62.952 -9.20543 TIMING: 44503000 CPU: 53949.7, 0.00920101/step Wall: 53949.7, 0.00920101/step, 14.0494 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44503000 1881.4105 10371.2059 6875.3332 84.1797 -81448.3621 583.0108 0.0000 0.0000 24266.8151 -37386.4069 308.3858 -61653.2220 -37204.0600 309.6970 -107.4210 -100.8967 350347.9804 -6.6022 -6.6496 LDB: ============= START OF LOAD BALANCING ============== 53954.9 LDB: ============== END OF LOAD BALANCING =============== 53954.9 LDB: =============== DONE WITH MIGRATION ================ 53954.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53955.3 LDB: Largest compute 3084 load 0.045370 is 13.9% of average load 0.327541 LDB: Average compute 0.011177 is 3.4% of average load 0.327541 LDB: TIME 53955.3 LOAD: AVG 0.327541 MAX 0.350533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53955.3 LOAD: AVG 0.327541 MAX 0.350533 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53955.3 LOAD: AVG 0.327541 MAX 0.344257 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53955.3 LDB: =============== DONE WITH MIGRATION ================ 53955.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44503500 -424.658 52.0644 -7.99155 52.0644 -136.647 -27.6496 -7.99155 -27.6496 401.367 GPRESSURE: 44503500 -347.722 24.5092 -6.8166 -133.188 -19.1545 67.4939 74.5741 -57.1629 291.583 PRESSAVG: 44503500 -1.28458 -6.01394 -22.6144 -6.01394 -16.3123 12.8529 -22.6144 12.8529 -22.1674 GPRESSAVG: 44503500 0.887623 -6.47755 -22.2841 -6.68687 -17.4321 13.4639 -20.2144 13.3382 -21.2992 TIMING: 44503500 CPU: 53954.3, 0.00929747/step Wall: 53954.3, 0.00929748/step, 14.1954 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44503500 1932.5555 10368.0123 6880.0197 90.0090 -81408.9977 655.5494 0.0000 0.0000 24255.9032 -37226.9485 308.2472 -61482.8518 -37053.5198 309.5271 -53.3127 -25.0979 351233.5483 -13.2547 -12.6145 PRESSURE: 44504000 100.539 0.331512 174.189 0.331512 62.8973 -44.8646 174.189 -44.8646 258.357 GPRESSURE: 44504000 292.638 -31.4923 234.916 -219.674 -42.3412 -74.6287 31.5397 -17.8989 192.733 PRESSAVG: 44504000 47.9725 6.08532 11.5084 6.08532 6.76203 -21.7873 11.5084 -21.7873 21.959 GPRESSAVG: 44504000 47.0409 4.05892 11.9563 6.58657 8.52735 -21.6129 11.0231 -21.4632 21.5602 TIMING: 44504000 CPU: 53958.9, 0.00926285/step Wall: 53958.9, 0.00926285/step, 14.1413 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44504000 1881.9018 10448.7175 6868.7698 88.2190 -81415.7335 551.3729 0.0000 0.0000 24201.9774 -37374.7751 307.5619 -61576.7525 -37204.6710 308.4774 140.5976 147.6767 350304.4034 25.5645 25.7095 PRESSURE: 44504500 -214.774 68.5025 265.466 68.5025 -149.331 20.1609 265.466 20.1609 -337.51 GPRESSURE: 44504500 -221.956 103.527 185.095 34.9332 -13.6787 139.545 242.892 -79.7351 -377.296 PRESSAVG: 44504500 43.8976 -11.6483 -12.9238 -11.6483 1.93174 6.60612 -12.9238 6.60612 23.1395 GPRESSAVG: 44504500 43.8534 -13.71 -12.0318 -13.5874 -1.06784 7.33738 -11.4085 5.70347 23.8331 TIMING: 44504500 CPU: 53963.6, 0.00935005/step Wall: 53963.6, 0.00935005/step, 14.2731 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44504500 1937.4442 10407.6859 6833.0197 91.1990 -81435.1382 560.4762 0.0000 0.0000 24361.1232 -37244.1899 309.5843 -61605.3132 -37066.7813 309.1619 -233.8718 -204.3102 350080.9324 22.9896 22.2062 LDB: ============= START OF LOAD BALANCING ============== 53969.8 LDB: ============== END OF LOAD BALANCING =============== 53969.8 LDB: =============== DONE WITH MIGRATION ================ 53969.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53970.2 LDB: Largest compute 3084 load 0.047972 is 14.6% of average load 0.328151 LDB: Average compute 0.011225 is 3.4% of average load 0.328151 LDB: TIME 53970.2 LOAD: AVG 0.328151 MAX 0.358426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53970.2 LOAD: AVG 0.328151 MAX 0.358426 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53970.2 LOAD: AVG 0.328151 MAX 0.345919 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53970.2 LDB: =============== DONE WITH MIGRATION ================ 53970.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44505000 WRITING COORDINATES TO RESTART FILE AT STEP 44505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44505000 531.279 46.7416 -53.189 46.7416 145.463 -28.2434 -53.189 -28.2434 157.002 GPRESSURE: 44505000 548.639 78.4764 12.7037 -70.1835 64.5266 -31.347 -136.813 81.5061 297.365 PRESSAVG: 44505000 -2.02587 -37.0999 15.3026 -37.0999 1.89824 28.9571 15.3026 28.9571 -4.35848 GPRESSAVG: 44505000 -0.967866 -40.0731 14.0168 -37.7571 2.06477 27.1717 15.369 29.6863 -3.18982 TIMING: 44505000 CPU: 53968.3, 0.00935443/step Wall: 53968.3, 0.00935443/step, 14.2785 hours remaining, 3913.921875 MB of memory 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 1905.4604 10448.7974 6907.1999 89.7864 -81578.8407 798.0228 0.0000 0.0000 24426.1546 -37003.4192 310.4108 -61429.5738 -36817.5849 309.3065 277.9144 303.5103 350641.8702 -1.4954 -0.6976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44505000 PRESSURE: 44505500 -55.5929 -416.745 41.9566 -416.745 333 -441.993 41.9566 -441.993 419.662 GPRESSURE: 44505500 33.0801 -371.989 -23.1904 -308.537 368.515 -398.624 22.9362 -385.718 362.377 PRESSAVG: 44505500 16.6452 28.6517 8.79242 28.6517 -18.1285 -23.3754 8.79242 -23.3754 1.75522 GPRESSAVG: 44505500 19.6844 27.9784 8.73269 27.2204 -16.8425 -20.4674 9.27102 -25.036 1.7122 TIMING: 44505500 CPU: 53972.9, 0.00928612/step Wall: 53972.9, 0.00928612/step, 14.1729 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44505500 1909.3567 10398.5115 6894.4174 86.7294 -81689.1953 695.1069 0.0000 0.0000 24476.5204 -37228.5530 311.0508 -61705.0734 -37044.6443 309.7522 232.3566 254.6574 349978.1950 0.0906 1.5180 PRESSURE: 44506000 -120.425 -44.7309 -248.49 -44.7309 -514.126 281.25 -248.49 281.25 -109.206 GPRESSURE: 44506000 -119.678 57.2316 -356.298 76.596 -454.027 222.665 -184.909 212.29 -17.9973 PRESSAVG: 44506000 -45.8775 -12.0583 53.8447 -12.0583 24.5803 -74.6585 53.8447 -74.6585 19.3086 GPRESSAVG: 44506000 -48.1808 -12.7055 54.5618 -11.2599 25.873 -73.5747 55.603 -75.2388 19.7717 TIMING: 44506000 CPU: 53977.6, 0.00928209/step Wall: 53977.6, 0.00928209/step, 14.1655 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44506000 1986.8484 10509.3385 6825.9558 93.9149 -81529.8077 609.2444 0.0000 0.0000 24338.7519 -37165.7538 309.3000 -61504.5057 -36993.6601 309.4609 -247.9191 -197.2341 348911.5174 -0.6629 -0.8454 PRESSURE: 44506500 -93.4643 310.526 -208.27 310.526 239.468 309.163 -208.27 309.163 -368.097 GPRESSURE: 44506500 -104.478 312.445 -78.5372 373.781 350.949 106.729 -392.478 305.509 -399.478 PRESSAVG: 44506500 -11.3651 -4.49795 -41.9146 -4.49795 42.8389 -28.1243 -41.9146 -28.1243 4.44683 GPRESSAVG: 44506500 -13.5266 -4.1988 -43.428 -5.21338 43.7948 -28.6019 -44.2346 -26.9247 5.79832 TIMING: 44506500 CPU: 53982.2, 0.0093186/step Wall: 53982.2, 0.0093186/step, 14.2199 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44506500 1930.4698 10417.2217 6896.1204 86.9648 -81977.0481 786.4465 0.0000 0.0000 24626.8314 -37232.9935 312.9610 -61859.8249 -37057.8192 310.9133 -74.0311 -51.0023 348731.5912 11.9735 12.0222 LDB: ============= START OF LOAD BALANCING ============== 53984.7 LDB: ============== END OF LOAD BALANCING =============== 53984.7 LDB: =============== DONE WITH MIGRATION ================ 53984.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53985.1 LDB: Largest compute 3084 load 0.042925 is 13.0% of average load 0.329179 LDB: Average compute 0.011242 is 3.4% of average load 0.329179 LDB: TIME 53985.1 LOAD: AVG 0.329179 MAX 0.352551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53985.1 LOAD: AVG 0.329179 MAX 0.352551 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53985.1 LOAD: AVG 0.329179 MAX 0.347048 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53985.1 LDB: =============== DONE WITH MIGRATION ================ 53985.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44507000 -59.2569 93.9897 -138.559 93.9897 -75.5246 -66.3313 -138.559 -66.3313 -77.2387 GPRESSURE: 44507000 -108.844 -137.205 -141.893 76.9923 -21.5418 145.573 -108.379 -18.5582 -43.1407 PRESSAVG: 44507000 -6.07621 -13.9479 -23.7919 -13.9479 23.8656 -36.262 -23.7919 -36.262 11.8781 GPRESSAVG: 44507000 -6.49472 -13.9433 -23.7078 -12.5804 23.9873 -36.1939 -21.642 -37.0691 11.7313 TIMING: 44507000 CPU: 53986.9, 0.00929065/step Wall: 53986.9, 0.00929065/step, 14.176 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44507000 1856.3731 10468.8994 6915.0211 106.7908 -81313.6530 421.8467 0.0000 0.0000 24181.5740 -37363.1479 307.3026 -61544.7218 -37178.8454 309.2144 -70.6734 -57.8421 350632.5028 9.8892 9.7413 PRESSURE: 44507500 348.865 115.239 -200.68 115.239 63.1348 -334.584 -200.68 -334.584 -44.8087 GPRESSURE: 44507500 386.841 83.4335 -126.636 113.615 80.8771 -353.441 -192.075 -239.394 -75.2737 PRESSAVG: 44507500 -36.1969 -19.6053 -54.2764 -19.6053 11.9338 -11.9005 -54.2764 -11.9005 11.7716 GPRESSAVG: 44507500 -37.5011 -18.1673 -52.7217 -20.7234 11.9665 -10.7955 -54.3041 -14.3737 11.9921 TIMING: 44507500 CPU: 53991.5, 0.00928499/step Wall: 53991.5, 0.00928499/step, 14.1661 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44507500 1901.0037 10359.8692 6893.3131 99.5697 -81442.1186 731.1377 0.0000 0.0000 24068.4465 -37388.7787 305.8649 -61457.2251 -37213.9661 308.6121 122.3971 130.8147 350884.5682 -4.1638 -4.5141 PRESSURE: 44508000 -357.257 3.46759 112.842 3.46759 23.1385 -217.061 112.842 -217.061 577.728 GPRESSURE: 44508000 -311.287 21.4098 23.6267 -141.164 63.7626 -201.795 110.013 -118.425 616.952 PRESSAVG: 44508000 -63.2005 4.81482 20.2045 4.81482 29.921 -17.1789 20.2045 -17.1789 -1.33193 GPRESSAVG: 44508000 -62.4463 6.01648 22.2342 4.20313 29.4974 -17.6433 17.3832 -14.0187 -1.13499 TIMING: 44508000 CPU: 53996.1, 0.00922846/step Wall: 53996.1, 0.00922846/step, 14.0785 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44508000 1904.4434 10391.4088 6876.7201 69.8734 -81676.9500 707.3293 0.0000 0.0000 24549.2270 -37177.9482 311.9748 -61727.1752 -36997.2310 308.7502 81.2034 123.1427 350428.3098 -11.5371 -11.3613 LDB: ============= START OF LOAD BALANCING ============== 53999.5 LDB: ============== END OF LOAD BALANCING =============== 53999.5 LDB: =============== DONE WITH MIGRATION ================ 53999.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53999.9 LDB: Largest compute 732 load 0.046611 is 14.2% of average load 0.328918 LDB: Average compute 0.011201 is 3.4% of average load 0.328918 LDB: TIME 53999.9 LOAD: AVG 0.328918 MAX 0.360985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 53999.9 LOAD: AVG 0.328918 MAX 0.360985 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 53999.9 LOAD: AVG 0.328918 MAX 0.345789 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 53999.9 LDB: =============== DONE WITH MIGRATION ================ 53999.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44508500 13.6126 163.249 -59.8888 163.249 332.067 82.025 -59.8888 82.025 -268.973 GPRESSURE: 44508500 99.0357 257.194 -239.947 197.146 369.987 -38.2561 54.9845 38.25 -264.572 PRESSAVG: 44508500 -31.6028 57.7974 10.9128 57.7974 25.096 26.3929 10.9128 26.3929 -11.6462 GPRESSAVG: 44508500 -31.8443 55.7463 8.66061 58.8187 24.7411 27.1318 10.9696 26.7224 -10.3837 TIMING: 44508500 CPU: 54000.8, 0.0093157/step Wall: 54000.8, 0.0093157/step, 14.2103 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44508500 1914.4627 10589.5249 6875.0489 103.3025 -81241.5411 463.7346 0.0000 0.0000 24368.2025 -36927.2650 309.6743 -61295.4676 -36757.2415 310.6771 25.5690 68.1500 349840.8395 -6.0510 -5.8290 PRESSURE: 44509000 -105.401 447.878 -269.17 447.878 214.841 56.034 -269.17 56.034 -61.9008 GPRESSURE: 44509000 127.737 476.253 -276.65 325.128 60.7128 51.9212 -242.999 23.3792 -116.954 PRESSAVG: 44509000 34.0374 55.0888 -15.1035 55.0888 -63.9899 36.9262 -15.1035 36.9262 -13.5969 GPRESSAVG: 44509000 32.8293 55.9953 -16.6691 55.1305 -65.1745 35.5997 -17.588 39.2313 -12.2631 TIMING: 44509000 CPU: 54005.4, 0.00926307/step Wall: 54005.4, 0.00926307/step, 14.1288 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44509000 1877.2729 10469.2248 6842.2852 101.9650 -81408.7798 733.0223 0.0000 0.0000 24410.1571 -36974.8526 310.2075 -61385.0097 -36794.0253 309.9747 15.8463 23.8320 351312.9486 -14.5165 -14.8694 PRESSURE: 44509500 -231.03 192.132 -302.957 192.132 260.503 -66.7078 -302.957 -66.7078 717.971 GPRESSURE: 44509500 -49.2079 289.518 -265.745 45.5273 237.962 -44.355 -176.613 74.3468 678.672 PRESSAVG: 44509500 17.9606 38.3772 -24.3944 38.3772 20.1609 47.0874 -24.3944 47.0874 5.72664 GPRESSAVG: 44509500 16.344 37.9214 -24.6175 38.5839 19.835 49.5485 -20.8046 45.232 8.22521 TIMING: 44509500 CPU: 54010, 0.00925507/step Wall: 54010, 0.00925507/step, 14.1153 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44509500 1872.0961 10484.5232 6898.6833 93.6831 -81484.8003 605.8494 0.0000 0.0000 24533.6141 -36996.3510 311.7764 -61529.9651 -36816.1749 310.7578 249.1478 289.1420 348937.6841 14.6161 14.8014 LDB: ============= START OF LOAD BALANCING ============== 54014.4 LDB: ============== END OF LOAD BALANCING =============== 54014.4 LDB: =============== DONE WITH MIGRATION ================ 54014.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54014.7 LDB: Largest compute 732 load 0.048181 is 14.7% of average load 0.328536 LDB: Average compute 0.011176 is 3.4% of average load 0.328536 LDB: TIME 54014.7 LOAD: AVG 0.328536 MAX 0.35458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54014.7 LOAD: AVG 0.328536 MAX 0.35458 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54014.7 LOAD: AVG 0.328536 MAX 0.346346 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54014.7 LDB: =============== DONE WITH MIGRATION ================ 54014.7 Info: useSync: 1 useProxySync: 0 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 -331.537 122.163 -19.7632 122.163 129.038 -310.009 -19.7632 -310.009 -287.565 GPRESSURE: 44510000 -200.745 33.5194 -92.2076 61.3588 53.5526 -290.444 -22.4781 -173.357 -232.946 PRESSAVG: 44510000 31.9022 8.82408 -1.29361 8.82408 4.22202 41.2815 -1.29361 41.2815 -7.61338 GPRESSAVG: 44510000 32.4353 8.85718 0.215097 10.0462 4.43698 43.5663 -3.01803 40.3242 -7.48724 TIMING: 44510000 CPU: 54014.7, 0.0093146/step Wall: 54014.7, 0.0093146/step, 14.2048 hours remaining, 3913.921875 MB of memory 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 1925.5963 10528.9270 6853.7777 89.0964 -81388.7031 697.1710 0.0000 0.0000 24451.2725 -36842.8622 310.7300 -61294.1347 -36662.4326 311.2263 -163.3545 -126.7128 350217.3745 9.5036 9.7950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44510000 PRESSURE: 44510500 -462.36 -332.005 -264.517 -332.005 -324.406 74.4645 -264.517 74.4645 -486.429 GPRESSURE: 44510500 -460.258 -286.104 -76.0706 -317.457 -274.741 35.5028 -136.865 81.8111 -473.987 PRESSAVG: 44510500 48.4755 0.541374 -104.79 0.541374 -15.9849 -21.4711 -104.79 -21.4711 25.0576 GPRESSAVG: 44510500 49.5575 1.31165 -105.489 1.56053 -15.1792 -23.2028 -105.869 -18.9383 24.8621 TIMING: 44510500 CPU: 54019.4, 0.00935618/step Wall: 54019.4, 0.00935618/step, 14.2669 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44510500 1915.7831 10516.0904 6786.1595 91.3533 -81502.4035 545.3031 0.0000 0.0000 24411.5629 -37236.1511 310.2253 -61647.7140 -37056.2752 311.7960 -424.3984 -402.9953 348735.5485 19.1827 19.7468 PRESSURE: 44511000 -53.343 300.494 -45.4319 300.494 -685.028 -228.549 -45.4319 -228.549 -596.485 GPRESSURE: 44511000 -25.4891 306.256 -165.158 159.696 -665.881 -249.523 -39.7986 -439.603 -565.818 PRESSAVG: 44511000 57.8185 52.7288 -20.5411 52.7288 -38.758 -49.2666 -20.5411 -49.2666 -0.770726 GPRESSAVG: 44511000 57.5857 52.4863 -21.1916 51.5162 -38.1601 -49.0642 -19.9925 -48.4973 -0.692 TIMING: 44511000 CPU: 54024, 0.00932827/step Wall: 54024, 0.00932827/step, 14.223 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44511000 1927.4225 10405.6856 6893.8284 105.6451 -80988.9963 558.0461 0.0000 0.0000 24054.1951 -37044.1736 305.6838 -61098.3687 -36868.5625 309.7636 -444.9523 -419.0626 352522.8789 6.0966 6.2445 LDB: ============= START OF LOAD BALANCING ============== 54029.3 LDB: ============== END OF LOAD BALANCING =============== 54029.3 LDB: =============== DONE WITH MIGRATION ================ 54029.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54029.7 LDB: Largest compute 3084 load 0.041622 is 12.7% of average load 0.328528 LDB: Average compute 0.011219 is 3.4% of average load 0.328528 LDB: TIME 54029.7 LOAD: AVG 0.328528 MAX 0.360141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54029.7 LOAD: AVG 0.328528 MAX 0.360141 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54029.7 LOAD: AVG 0.328528 MAX 0.345795 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54029.7 LDB: =============== DONE WITH MIGRATION ================ 54029.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44511500 218.901 221.881 -136.318 221.881 364.177 -281.857 -136.318 -281.857 737.044 GPRESSURE: 44511500 205.881 134.346 -111.969 217.693 328.881 -285.023 -82.3078 -240.26 804.387 PRESSAVG: 44511500 98.3793 33.2006 -43.5599 33.2006 -53.3689 -5.57921 -43.5599 -5.57921 31.0366 GPRESSAVG: 44511500 98.5713 32.3314 -43.2295 33.8537 -54.0388 -3.6488 -44.6349 -6.00151 31.312 TIMING: 44511500 CPU: 54028.7, 0.00933171/step Wall: 54028.7, 0.00933171/step, 14.227 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44511500 1935.8132 10412.5407 6800.8823 88.8518 -81167.2776 465.7338 0.0000 0.0000 24372.5078 -37090.9479 309.7290 -61463.4557 -36912.2805 309.6085 440.0406 446.3829 349857.4078 25.3490 25.2815 PRESSURE: 44512000 575.824 272.52 -147.069 272.52 -63.5055 -112.102 -147.069 -112.102 -705.976 GPRESSURE: 44512000 597.8 379.122 -184.189 156.6 -39.4138 -56.1839 -162.217 -21.1374 -680.357 PRESSAVG: 44512000 4.14308 60.6733 -5.2255 60.6733 26.5727 -32.0093 -5.2255 -32.0093 27.3234 GPRESSAVG: 44512000 3.90796 58.8291 -6.3099 60.0703 27.7277 -31.8017 -7.90723 -32.907 26.6901 TIMING: 44512000 CPU: 54033.4, 0.00928451/step Wall: 54033.4, 0.00928451/step, 14.1537 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44512000 1860.6677 10357.6252 6885.7914 90.4855 -81353.9789 680.1707 0.0000 0.0000 24616.2740 -36862.9644 312.8268 -61479.2384 -36681.6302 311.2691 -64.5527 -40.6569 350588.6135 19.3464 19.4419 PRESSURE: 44512500 -33.2947 -134.56 213.225 -134.56 -442.303 -87.1949 213.225 -87.1949 -379.625 GPRESSURE: 44512500 -23.4611 -75.0361 257.954 -106.364 -556.228 -125.712 288.773 211.233 -190.403 PRESSAVG: 44512500 16.2732 33.4738 -34.2512 33.4738 -24.5004 -26.1219 -34.2512 -26.1219 17.9016 GPRESSAVG: 44512500 15.4174 31.8728 -32.5719 36.2832 -24.0745 -24.2861 -35.3923 -25.0929 18.1426 TIMING: 44512500 CPU: 54038, 0.00933514/step Wall: 54038, 0.00933513/step, 14.2296 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44512500 1950.8756 10389.1528 6858.8704 94.6119 -81502.4683 536.6857 0.0000 0.0000 24406.2925 -37265.9794 310.1583 -61672.2719 -37084.6236 310.4355 -285.0742 -256.6974 349480.9403 3.2248 3.1618 LDB: ============= START OF LOAD BALANCING ============== 54044.2 LDB: ============== END OF LOAD BALANCING =============== 54044.2 LDB: =============== DONE WITH MIGRATION ================ 54044.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54044.6 LDB: Largest compute 458 load 0.043336 is 13.1% of average load 0.329728 LDB: Average compute 0.011239 is 3.4% of average load 0.329728 LDB: TIME 54044.6 LOAD: AVG 0.329728 MAX 0.358863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54044.6 LOAD: AVG 0.329728 MAX 0.358863 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54044.6 LOAD: AVG 0.329728 MAX 0.347606 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54044.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54044.6 PRESSURE: 44513000 82.1706 3.62955 64.8981 3.62955 -358.059 293.016 64.8981 293.016 76.5809 GPRESSURE: 44513000 18.462 -70.665 116.025 -38.2739 -123.886 309.474 123.94 434.213 -57.0238 PRESSAVG: 44513000 -40.4704 16.3408 -10.6581 16.3408 -18.2828 -48.5774 -10.6581 -48.5774 -36.3661 GPRESSAVG: 44513000 -38.5038 17.3606 -7.14807 14.0896 -18.1885 -50.3438 -11.4551 -51.517 -36.2478 TIMING: 44513000 CPU: 54042.7, 0.00940242/step Wall: 54042.7, 0.00940242/step, 14.3309 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44513000 1938.3031 10409.3339 6878.5348 99.4378 -81424.0990 584.4749 0.0000 0.0000 24223.4753 -37290.5391 307.8351 -61514.0145 -37107.6580 309.9763 -66.4357 -54.1493 349593.3098 -31.7064 -30.9800 PRESSURE: 44513500 -212.988 -21.9169 -356.066 -21.9169 -252.579 -20.0654 -356.066 -20.0654 -25.1191 GPRESSURE: 44513500 -318.671 -94.3617 -232.17 -32.5144 -206.528 -117.086 -239.233 207.911 83.4075 PRESSAVG: 44513500 -6.66341 39.1962 -56.0857 39.1962 27.2385 -30.9157 -56.0857 -30.9157 7.76797 GPRESSAVG: 44513500 -8.11308 39.0572 -57.0898 40.8075 27.0133 -29.5561 -56.9496 -28.7376 8.08252 TIMING: 44513500 CPU: 54047.4, 0.00928389/step Wall: 54047.4, 0.00928389/step, 14.1489 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44513500 1862.1132 10311.9974 6806.4523 86.9748 -81422.8079 607.1190 0.0000 0.0000 24199.2259 -37548.9252 307.5269 -61748.1511 -37371.1756 309.0897 -163.5623 -147.2637 349215.1877 9.4477 8.9942 PRESSURE: 44514000 -160.437 140.89 69.5993 140.89 70.8858 -50.4784 69.5993 -50.4784 226.368 GPRESSURE: 44514000 33.1639 346.367 135.095 303.637 15.3718 81.4539 36.7224 -123.087 143.682 PRESSAVG: 44514000 -1.54634 31.7028 -129.161 31.7028 -40.3279 -45.4979 -129.161 -45.4979 -5.54961 GPRESSAVG: 44514000 -0.566112 30.5637 -130.783 32.0188 -41.3697 -43.1264 -130.278 -47.4404 -6.1039 TIMING: 44514000 CPU: 54052, 0.00934144/step Wall: 54052, 0.00934144/step, 14.2353 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44514000 1937.5029 10366.4987 6871.6511 96.6394 -81288.5254 584.8988 0.0000 0.0000 24278.2236 -37153.1109 308.5308 -61431.3344 -36982.8716 307.8938 45.6053 64.0726 350639.9832 -15.8079 -16.0132 PRESSURE: 44514500 -458.092 -428.407 10.2741 -428.407 -305.521 -264.341 10.2741 -264.341 -246.992 GPRESSURE: 44514500 -306.677 -425.323 -36.8194 -441.897 -433.233 -157.496 -18.457 -353.332 -195.084 PRESSAVG: 44514500 14.3168 98.9539 -33.5941 98.9539 -2.94964 -19.702 -33.5941 -19.702 -13.9272 GPRESSAVG: 44514500 15.8062 99.9105 -35.3896 99.9664 -3.71861 -20.1373 -31.4242 -19.4957 -14.7832 TIMING: 44514500 CPU: 54056.7, 0.00936042/step Wall: 54056.7, 0.00936042/step, 14.2629 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44514500 1900.7580 10382.0117 6803.0979 92.4787 -81272.4242 603.6971 0.0000 0.0000 24551.2046 -36939.1761 311.9999 -61490.3807 -36762.2498 309.8365 -336.8682 -311.6645 352337.2614 -0.8533 -0.8986 LDB: ============= START OF LOAD BALANCING ============== 54059.2 LDB: ============== END OF LOAD BALANCING =============== 54059.2 LDB: =============== DONE WITH MIGRATION ================ 54059.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54059.6 LDB: Largest compute 3083 load 0.043213 is 13.2% of average load 0.327859 LDB: Average compute 0.011179 is 3.4% of average load 0.327859 LDB: TIME 54059.6 LOAD: AVG 0.327859 MAX 0.355767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54059.6 LOAD: AVG 0.327859 MAX 0.355767 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54059.6 LOAD: AVG 0.327859 MAX 0.345444 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54059.6 LDB: =============== DONE WITH MIGRATION ================ 54059.6 Info: useSync: 1 useProxySync: 0 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 -221.82 -317.461 -229.567 -317.461 -250.566 -97.4941 -229.567 -97.4941 117.158 GPRESSURE: 44515000 -161.548 -361.994 -232.294 -196.485 -119.545 -242.65 -186.394 -161.913 -82.4252 PRESSAVG: 44515000 -43.0161 -15.4266 -68.4661 -15.4266 3.41398 13.391 -68.4661 13.391 -1.74495 GPRESSAVG: 44515000 -43.7822 -14.9986 -68.777 -15.1166 2.79743 13.2573 -69.1707 11.925 -2.7056 TIMING: 44515000 CPU: 54061.5, 0.00956546/step Wall: 54061.5, 0.00956546/step, 14.574 hours remaining, 3913.921875 MB of memory 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 1903.3776 10363.4385 6863.6276 94.8390 -81242.9333 657.1518 0.0000 0.0000 24540.6120 -36819.8868 311.8653 -61360.4987 -36651.9888 310.6942 -118.4095 -121.1728 350330.4576 -13.7823 -14.5634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44515000 PRESSURE: 44515500 -288.172 -272.825 308.888 -272.825 -221.19 -27.4613 308.888 -27.4613 -586.091 GPRESSURE: 44515500 -265.666 -386.437 127.528 -245.29 -211.068 -77.0992 212.522 -149.884 -531.937 PRESSAVG: 44515500 -100.849 -11.5535 47.4445 -11.5535 38.9538 22.6636 47.4445 22.6636 -13.4284 GPRESSAVG: 44515500 -101.582 -12.5191 47.9072 -12.7097 39.2679 22.2459 46.9068 21.8304 -14.1053 TIMING: 44515500 CPU: 54066.2, 0.00935859/step Wall: 54066.2, 0.00935859/step, 14.2576 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44515500 1920.4467 10407.5080 6901.6161 79.7539 -81007.9638 446.9347 0.0000 0.0000 24257.1112 -36994.5933 308.2625 -61251.7045 -36817.7585 310.4229 -365.1511 -336.2235 351022.8668 -25.1080 -25.4733 PRESSURE: 44516000 767.975 110.156 193.572 110.156 280.244 193.159 193.572 193.159 53.532 GPRESSURE: 44516000 747.877 -21.5357 90.5291 -101.591 324.949 167.462 185.178 -64.5773 84.6092 PRESSAVG: 44516000 -106.744 31.184 23.1952 31.184 34.6784 48.9148 23.1952 48.9148 -0.980568 GPRESSAVG: 44516000 -105.604 31.5629 21.4045 29.6034 34.7599 48.6168 25.4039 49.655 0.00257963 TIMING: 44516000 CPU: 54070.9, 0.00935301/step Wall: 54070.9, 0.00935301/step, 14.2477 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44516000 1955.7134 10440.1584 6865.9207 83.9519 -81473.0095 704.3002 0.0000 0.0000 24393.4072 -37029.5577 309.9946 -61422.9649 -36851.5084 309.9439 367.2504 385.8118 349005.4992 -24.3488 -23.6138 LDB: ============= START OF LOAD BALANCING ============== 54074.3 LDB: ============== END OF LOAD BALANCING =============== 54074.3 LDB: =============== DONE WITH MIGRATION ================ 54074.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54074.6 LDB: Largest compute 3084 load 0.045365 is 13.8% of average load 0.328695 LDB: Average compute 0.011226 is 3.4% of average load 0.328695 LDB: TIME 54074.6 LOAD: AVG 0.328695 MAX 0.357748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54074.6 LOAD: AVG 0.328695 MAX 0.357748 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54074.6 LOAD: AVG 0.328695 MAX 0.346522 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54074.6 LDB: =============== DONE WITH MIGRATION ================ 54074.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44516500 -77.3016 -372.788 -95.7303 -372.788 -191.276 318.479 -95.7303 318.479 -226.926 GPRESSURE: 44516500 -117.852 -113.633 -64.2469 -235.932 -115.666 311.841 -100.185 379.728 -220.305 PRESSAVG: 44516500 -88.6745 39.392 40.8245 39.392 85.9527 -27.8179 40.8245 -27.8179 -3.5572 GPRESSAVG: 44516500 -87.6132 38.3681 41.3183 40.6998 84.1013 -30.9586 41.3478 -26.6652 -4.30594 TIMING: 44516500 CPU: 54075.5, 0.00927878/step Wall: 54075.5, 0.00927878/step, 14.1334 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44516500 1896.9736 10500.3380 6923.5719 88.7907 -81487.9508 531.4851 0.0000 0.0000 24579.9560 -36966.8357 312.3653 -61546.7916 -36779.1098 310.8093 -165.1679 -151.2742 349717.4334 -2.0930 -2.6059 PRESSURE: 44517000 -64.0928 229.246 -469.387 229.246 -357.623 228.95 -469.387 228.95 -308.717 GPRESSURE: 44517000 -77.921 110.792 -446.764 228.647 -373.625 199.056 -398.927 88.6356 -212.999 PRESSAVG: 44517000 -129.437 79.7659 18.0101 79.7659 72.6316 -17.4576 18.0101 -17.4576 -2.4225 GPRESSAVG: 44517000 -129.289 80.7402 17.5215 80.415 73.1058 -15.1199 20.0057 -16.8112 -1.32522 TIMING: 44517000 CPU: 54080.1, 0.00928438/step Wall: 54080.1, 0.00928438/step, 14.1406 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44517000 1850.9827 10374.9439 6846.2888 92.3082 -81013.2763 505.3155 0.0000 0.0000 24245.0556 -37098.3817 308.1093 -61343.4373 -36910.5695 309.7814 -243.4775 -221.5152 351771.6280 -19.7428 -19.1696 PRESSURE: 44517500 -359.946 -198.989 -15.5209 -198.989 -49.1 -41.3426 -15.5209 -41.3426 -442.897 GPRESSURE: 44517500 -376.66 -177.826 -23.8683 -284.654 115.482 -38.6073 -117.96 -116.467 -490.887 PRESSAVG: 44517500 -106.754 0.436309 -26.9223 0.436309 44.2563 -10.5542 -26.9223 -10.5542 -1.37109 GPRESSAVG: 44517500 -106.469 0.934748 -26.0994 0.0912964 43.7954 -9.31151 -27.6597 -10.7374 -1.20685 TIMING: 44517500 CPU: 54084.8, 0.00922488/step Wall: 54084.8, 0.00922488/step, 14.0487 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44517500 1901.4041 10427.5522 6783.0279 84.9604 -81260.8574 439.0197 0.0000 0.0000 24424.2660 -37200.6271 310.3868 -61624.8931 -37025.4046 309.8035 -283.9809 -250.6885 351889.3989 -21.2897 -21.2936 LDB: ============= START OF LOAD BALANCING ============== 54089.1 LDB: ============== END OF LOAD BALANCING =============== 54089.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54089.1 LDB: ============= START OF LOAD BALANCING ============== 54089.4 LDB: Largest compute 3083 load 0.044227 is 13.4% of average load 0.330652 LDB: Average compute 0.011272 is 3.4% of average load 0.330652 LDB: TIME 54089.4 LOAD: AVG 0.330652 MAX 0.361602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54089.4 LOAD: AVG 0.330652 MAX 0.361602 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54089.4 LOAD: AVG 0.330652 MAX 0.348487 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54089.5 LDB: =============== DONE WITH MIGRATION ================ 54089.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44518000 292.212 -68.6756 -118.192 -68.6756 576.083 -27.7377 -118.192 -27.7377 536.577 GPRESSURE: 44518000 376.172 -38.9222 -130.762 -67.5234 607.118 -170.41 -161.489 229.255 599.403 PRESSAVG: 44518000 -97.203 13.169 8.51508 13.169 65.0829 12.2893 8.51508 12.2893 22.8095 GPRESSAVG: 44518000 -98.0901 14.2561 8.42921 13.0147 67.5842 11.7445 9.17238 12.6977 23.1758 TIMING: 44518000 CPU: 54089.4, 0.00929088/step Wall: 54089.4, 0.00929088/step, 14.1479 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44518000 1894.4317 10444.4931 6813.1597 90.1142 -81804.9546 784.7163 0.0000 0.0000 24373.7342 -37404.3053 309.7446 -61778.0395 -37221.4792 309.7892 468.2905 527.5644 348808.9301 -3.1035 -2.4434 PRESSURE: 44518500 147.421 -210.523 -365.142 -210.523 154.477 -183.594 -365.142 -183.594 181.627 GPRESSURE: 44518500 107.285 -73.3808 -355.139 -251.319 203.134 -98.9438 -362.249 -285.088 240.501 PRESSAVG: 44518500 -110.204 -21.2244 -37.228 -21.2244 150.419 13.486 -37.228 13.486 -5.60824 GPRESSAVG: 44518500 -111.214 -19.9177 -38.5695 -19.7207 150.398 13.6875 -38.5676 12.6306 -5.48826 TIMING: 44518500 CPU: 54094.1, 0.00931019/step Wall: 54094.1, 0.00931019/step, 14.1761 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44518500 1916.7208 10405.0071 6809.3465 73.6738 -81770.6532 839.3714 0.0000 0.0000 24375.3644 -37351.1692 309.7653 -61726.5336 -37173.5959 309.6698 161.1751 183.6398 349028.6109 11.5356 11.2321 PRESSURE: 44519000 -91.4367 127.397 -165.44 127.397 -83.5974 -318.364 -165.44 -318.364 -182.876 GPRESSURE: 44519000 -274.645 67.647 -38.2604 110.086 64.7367 -164.481 -85.4673 -280.115 -121.174 PRESSAVG: 44519000 -43.268 -18.6235 -2.97431 -18.6235 39.9829 -15.8514 -2.97431 -15.8514 23.395 GPRESSAVG: 44519000 -43.677 -21.6565 -1.27148 -15.8872 40.2319 -15.6989 -4.49611 -14.7268 22.294 TIMING: 44519000 CPU: 54098.7, 0.00935581/step Wall: 54098.7, 0.00935581/step, 14.2442 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44519000 1879.3711 10455.4280 6825.0258 74.1890 -81287.8513 509.2808 0.0000 0.0000 24448.5282 -37096.0284 310.6951 -61544.5566 -36922.0261 309.9802 -119.3034 -110.3607 350940.9314 6.7033 6.2830 LDB: ============= START OF LOAD BALANCING ============== 54104 LDB: ============== END OF LOAD BALANCING =============== 54104 LDB: =============== DONE WITH MIGRATION ================ 54104 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54104.3 LDB: Largest compute 3084 load 0.043730 is 13.3% of average load 0.328423 LDB: Average compute 0.011209 is 3.4% of average load 0.328423 LDB: TIME 54104.3 LOAD: AVG 0.328423 MAX 0.358582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54104.3 LOAD: AVG 0.328423 MAX 0.358582 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54104.3 LOAD: AVG 0.328423 MAX 0.34624 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54104.3 LDB: =============== DONE WITH MIGRATION ================ 54104.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44519500 121.751 -273.355 -70.5233 -273.355 1034.66 19.1916 -70.5233 19.1916 200.712 GPRESSURE: 44519500 66.1506 -183.915 27.8252 -131.393 944.379 -0.175407 -94.1605 89.4991 342.705 PRESSAVG: 44519500 -6.9438 -26.3868 -29.9711 -26.3868 -0.35456 12.6666 -29.9711 12.6666 -5.48193 GPRESSAVG: 44519500 -5.48906 -23.5449 -29.7817 -29.1384 0.0968118 12.4268 -31.111 12.6257 -5.02275 TIMING: 44519500 CPU: 54103.4, 0.00930326/step Wall: 54103.4, 0.00930326/step, 14.1629 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44519500 1886.6961 10421.5252 6872.3316 88.0042 -81423.1988 648.6685 0.0000 0.0000 24530.7575 -36975.2156 311.7401 -61505.9731 -36793.4950 310.8383 452.3743 451.0782 348196.3995 -4.2601 -3.4717 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 -52.8843 -84.9458 -182.712 -84.9458 648.092 136.896 -182.712 136.896 272.873 GPRESSURE: 44520000 -48.8929 -261.393 -108.965 -50.965 658.419 230.493 -78.373 295.628 333.625 PRESSAVG: 44520000 -85.669 -25.3872 12.9778 -25.3872 36.192 16.3514 12.9778 16.3514 -1.18711 GPRESSAVG: 44520000 -86.7421 -25.8749 12.4634 -24.5873 37.1692 16.5491 14.0326 18.2134 0.507134 TIMING: 44520000 CPU: 54108.1, 0.00936708/step Wall: 54108.1, 0.00936708/step, 14.2588 hours remaining, 3913.921875 MB of memory 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 1923.8112 10483.2258 6825.7056 87.6130 -81015.9587 398.1523 0.0000 0.0000 24293.9951 -37003.4559 308.7313 -61297.4509 -36827.1764 310.1664 289.3601 314.3839 348920.4019 -16.8880 -16.3553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44520000 PRESSURE: 44520500 -88.5775 -210.565 -299.35 -210.565 39.0668 -2.92373 -299.35 -2.92373 225.585 GPRESSURE: 44520500 6.38754 -233.178 -373.626 -126.196 -36.3399 -31.7133 6.26872 13.6076 302.478 PRESSAVG: 44520500 -40.435 -55.2353 -53.935 -55.2353 21.2141 -66.0519 -53.935 -66.0519 7.41026 GPRESSAVG: 44520500 -40.5613 -56.9584 -55.3306 -56.588 21.4511 -65.855 -53.4247 -64.0466 6.60921 TIMING: 44520500 CPU: 54112.7, 0.0092513/step Wall: 54112.7, 0.0092513/step, 14.0812 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44520500 1871.6198 10397.6267 6844.0601 97.0067 -81335.0599 660.0487 0.0000 0.0000 24344.9774 -37119.7206 309.3791 -61464.6980 -36938.0802 310.4072 58.6914 90.8418 350221.1558 -3.9369 -4.1670 LDB: ============= START OF LOAD BALANCING ============== 54118.9 LDB: ============== END OF LOAD BALANCING =============== 54118.9 LDB: =============== DONE WITH MIGRATION ================ 54118.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54119.2 LDB: Largest compute 3319 load 0.042626 is 12.9% of average load 0.330358 LDB: Average compute 0.011226 is 3.4% of average load 0.330358 LDB: TIME 54119.2 LOAD: AVG 0.330358 MAX 0.361077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54119.3 LOAD: AVG 0.330358 MAX 0.361077 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54119.3 LOAD: AVG 0.330358 MAX 0.34807 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54119.3 LDB: =============== DONE WITH MIGRATION ================ 54119.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44521000 -220.805 -279.938 -247.268 -279.938 -330.238 -129.112 -247.268 -129.112 534.801 GPRESSURE: 44521000 -230.629 -200.558 -116.847 -335.418 -260.771 -54.4218 -359.249 19.6316 529.407 PRESSAVG: 44521000 14.1225 25.1191 -27.5062 25.1191 1.90402 -23.5006 -27.5062 -23.5006 10.7843 GPRESSAVG: 44521000 13.2865 24.708 -25.524 25.862 2.68503 -24.9746 -29.1071 -23.6392 11.2213 TIMING: 44521000 CPU: 54117.4, 0.00932125/step Wall: 54117.4, 0.00932125/step, 14.1864 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44521000 1807.1951 10336.2210 6845.8732 82.1496 -81107.4276 492.6370 0.0000 0.0000 24408.5083 -37134.8435 310.1865 -61543.3517 -36958.4554 310.1182 -5.4141 12.6691 350442.2907 8.9369 9.0643 PRESSURE: 44521500 -197.095 231.438 -75.1135 231.438 499.089 766.594 -75.1135 766.594 237.973 GPRESSURE: 44521500 -279.002 225.992 -133.09 135.472 480.069 630.01 -56.2203 754.605 360.603 PRESSAVG: 44521500 -17.8355 1.24077 16.1655 1.24077 -11.0253 85.8936 16.1655 85.8936 19.3876 GPRESSAVG: 44521500 -20.4374 1.36497 16.0897 0.801944 -8.68438 85.0626 16.1186 85.017 18.0161 TIMING: 44521500 CPU: 54122, 0.00925234/step Wall: 54122, 0.00925234/step, 14.0803 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44521500 1906.2210 10439.9330 6837.5874 92.3030 -81100.4182 442.5339 0.0000 0.0000 24630.8661 -36750.9738 313.0123 -61381.8399 -36580.8403 310.4381 179.9887 187.2230 350208.5057 -3.1577 -3.7019 PRESSURE: 44522000 187.711 -39.2771 -91.5649 -39.2771 506.425 -146.883 -91.5649 -146.883 -236.886 GPRESSURE: 44522000 301.771 99.3867 -161.184 -75.9345 392.419 -331.725 -13.808 -52.0592 -113.827 PRESSAVG: 44522000 -29.8218 21.6733 -5.15651 21.6733 16.9876 -25.8639 -5.15651 -25.8639 31.4096 GPRESSAVG: 44522000 -29.5334 20.4755 -4.20948 21.0471 16.8173 -25.0806 -4.58841 -22.9804 31.8285 TIMING: 44522000 CPU: 54126.6, 0.00926652/step Wall: 54126.6, 0.00926652/step, 14.1005 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44522000 1842.4442 10559.7266 6896.4525 85.7328 -81341.2658 652.7925 0.0000 0.0000 24503.3736 -36800.7436 311.3921 -61304.1171 -36634.5930 311.8687 152.4167 193.4545 349968.7358 6.1918 6.3708 PRESSURE: 44522500 445.152 -142.967 -62.3133 -142.967 392.662 -434.585 -62.3133 -434.585 -208.547 GPRESSURE: 44522500 308.071 134.275 -66.9021 -223.484 351.907 -446.04 26.8043 -392.379 -3.35672 PRESSAVG: 44522500 15.8186 -50.4249 -54.2902 -50.4249 5.89816 -7.17495 -54.2902 -7.17495 -2.87549 GPRESSAVG: 44522500 14.8344 -50.4892 -55.6809 -51.8283 6.55226 -6.96552 -55.843 -7.81296 -2.73567 TIMING: 44522500 CPU: 54131.2, 0.00922599/step Wall: 54131.2, 0.00922599/step, 14.0376 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44522500 1871.2908 10427.5089 6855.8664 92.3912 -81507.6722 784.6867 0.0000 0.0000 24561.5070 -36914.4212 312.1308 -61475.9282 -36734.3247 310.5402 209.7557 218.8738 351105.3677 6.2804 6.2170 LDB: ============= START OF LOAD BALANCING ============== 54133.7 LDB: ============== END OF LOAD BALANCING =============== 54133.7 LDB: =============== DONE WITH MIGRATION ================ 54133.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54134.1 LDB: Largest compute 3083 load 0.044540 is 13.6% of average load 0.327983 LDB: Average compute 0.011198 is 3.4% of average load 0.327983 LDB: TIME 54134.1 LOAD: AVG 0.327983 MAX 0.35751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54134.1 LOAD: AVG 0.327983 MAX 0.35751 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54134.1 LOAD: AVG 0.327983 MAX 0.345255 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54134.1 LDB: =============== DONE WITH MIGRATION ================ 54134.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44523000 -358.238 -264.336 290.859 -264.336 -184.705 169.338 290.859 169.338 -485.262 GPRESSURE: 44523000 -365.941 -217.78 329.915 -417.427 -218.644 85.2419 250.875 70.2058 -383.071 PRESSAVG: 44523000 -45.5289 -18.537 17.491 -18.537 3.69368 -0.385808 17.491 -0.385808 -42.0701 GPRESSAVG: 44523000 -45.0151 -18.9252 16.8689 -17.5554 3.46503 -0.553523 18.0028 -0.367999 -40.7295 TIMING: 44523000 CPU: 54135.8, 0.00924499/step Wall: 54135.8, 0.00924499/step, 14.0652 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44523000 1890.8372 10320.3082 6881.9088 78.1643 -81149.8431 540.0960 0.0000 0.0000 24504.8977 -36933.6309 311.4114 -61438.5286 -36748.4316 311.1804 -342.7352 -322.5522 352185.8219 -27.9684 -27.4265 PRESSURE: 44523500 56.6311 236.142 -95.223 236.142 -357.409 151.472 -95.223 151.472 -145.629 GPRESSURE: 44523500 60.9997 252.233 24.0372 343.595 -392.697 1.25819 -153.111 -89.8168 -65.4625 PRESSAVG: 44523500 -47.723 28.7879 28.5762 28.7879 13.6529 16.2333 28.5762 16.2333 -7.24685 GPRESSAVG: 44523500 -48.1584 27.1614 29.2258 26.5937 15.1174 16.4578 29.6081 15.6841 -9.27142 TIMING: 44523500 CPU: 54140.5, 0.00928479/step Wall: 54140.5, 0.00928479/step, 14.1245 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44523500 1879.0476 10505.5587 6882.0419 93.8827 -81536.3037 512.0558 0.0000 0.0000 24420.0663 -37243.6507 310.3334 -61663.7170 -37068.7695 310.5957 -148.8021 -132.3865 350059.7602 -13.7723 -14.1041 PRESSURE: 44524000 110.977 -220.335 -43.2796 -220.335 276.082 -127.403 -43.2796 -127.403 363.861 GPRESSURE: 44524000 95.4816 -14.0698 -21.7644 -126.092 470.627 -55.5518 -130.424 -225.943 181.634 PRESSAVG: 44524000 32.1066 -11.6878 9.51246 -11.6878 -6.6416 -8.14155 9.51246 -8.14155 -12.829 GPRESSAVG: 44524000 30.7376 -12.2977 9.17925 -11.0182 -6.61306 -7.21031 8.59388 -6.58787 -12.1741 TIMING: 44524000 CPU: 54145.1, 0.00925848/step Wall: 54145.1, 0.00925848/step, 14.0832 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44524000 1851.3764 10371.0248 6851.0104 84.3952 -81367.5521 703.6619 0.0000 0.0000 24317.3594 -37188.7241 309.0282 -61506.0834 -37020.6623 310.2554 250.3066 249.2477 351081.3839 4.2120 3.9835 LDB: ============= START OF LOAD BALANCING ============== 54148.5 LDB: ============== END OF LOAD BALANCING =============== 54148.5 LDB: =============== DONE WITH MIGRATION ================ 54148.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54148.9 LDB: Largest compute 282 load 0.042661 is 12.9% of average load 0.329729 LDB: Average compute 0.011207 is 3.4% of average load 0.329729 LDB: TIME 54148.9 LOAD: AVG 0.329729 MAX 0.355554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54148.9 LOAD: AVG 0.329729 MAX 0.355554 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54148.9 LOAD: AVG 0.329729 MAX 0.347636 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54148.9 LDB: =============== DONE WITH MIGRATION ================ 54148.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44524500 -472.182 -88.5831 120.937 -88.5831 -524.35 110.16 120.937 110.16 -339.339 GPRESSURE: 44524500 -467.661 172.151 -31.2403 -224.694 -471.015 159.75 234.601 -57.1239 -320.097 PRESSAVG: 44524500 49.5988 1.77572 -12.9899 1.77572 21.9371 7.96728 -12.9899 7.96728 8.1457 GPRESSAVG: 44524500 47.4352 1.19835 -12.7367 1.01007 21.4533 8.04109 -13.4584 9.64502 7.92869 TIMING: 44524500 CPU: 54149.8, 0.00932694/step Wall: 54149.8, 0.00932694/step, 14.186 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44524500 1888.6894 10457.4480 6862.2989 90.4734 -80992.6552 311.4167 0.0000 0.0000 24311.1045 -37071.2243 308.9487 -61382.3288 -36896.5268 310.3229 -445.2901 -419.5912 351426.6838 26.5605 25.6057 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 -315.009 -28.3302 180.41 -28.3302 -106.712 363.699 180.41 363.699 611.313 GPRESSURE: 44525000 -100.576 35.2076 246.498 119.352 -227.765 378.179 -100.663 470.036 562.227 PRESSAVG: 44525000 -22.7105 7.98339 -3.30656 7.98339 7.94285 -49.574 -3.30656 -49.574 2.64133 GPRESSAVG: 44525000 -21.7642 8.11717 -3.53531 8.28723 7.09339 -48.4969 -5.08153 -49.3751 3.50394 TIMING: 44525000 CPU: 54154.5, 0.00938431/step Wall: 54154.5, 0.00938431/step, 14.272 hours remaining, 3913.921875 MB of memory 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 1841.3140 10405.1221 6888.1883 88.2442 -81407.0575 633.8067 0.0000 0.0000 24543.1485 -37007.2338 311.8975 -61550.3823 -36840.3923 310.1148 63.1973 77.9622 350177.7359 -4.0421 -3.7223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44525000 PRESSURE: 44525500 30.3458 -195.825 -271.409 -195.825 -141.212 321.983 -271.409 321.983 345.786 GPRESSURE: 44525500 12.1235 -389.292 -240.447 -136.519 -22.3512 333.599 -335.872 328.648 395.87 PRESSAVG: 44525500 14.7174 -41.0073 -13.6813 -41.0073 -36.3535 -35.4715 -13.6813 -35.4715 -7.61592 GPRESSAVG: 44525500 15.6791 -41.4106 -14.1105 -40.2383 -35.3617 -35.7013 -13.5729 -34.4816 -8.60221 TIMING: 44525500 CPU: 54159.1, 0.00932439/step Wall: 54159.1, 0.00932439/step, 14.1796 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44525500 1932.4587 10363.0669 6873.1145 96.6459 -81194.8526 581.1280 0.0000 0.0000 24378.9587 -36969.4799 309.8110 -61348.4386 -36792.1760 309.9712 78.3064 128.5474 350610.1777 -9.7507 -9.4283 LDB: ============= START OF LOAD BALANCING ============== 54163.5 LDB: ============== END OF LOAD BALANCING =============== 54163.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54163.5 LDB: ============= START OF LOAD BALANCING ============== 54163.8 LDB: Largest compute 3084 load 0.044909 is 13.6% of average load 0.329177 LDB: Average compute 0.011239 is 3.4% of average load 0.329177 LDB: TIME 54163.8 LOAD: AVG 0.329177 MAX 0.352089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54163.8 LOAD: AVG 0.329177 MAX 0.352089 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54163.8 LOAD: AVG 0.329177 MAX 0.347059 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54163.9 LDB: =============== DONE WITH MIGRATION ================ 54163.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44526000 -729.496 291.912 105.712 291.912 82.9249 262.102 105.712 262.102 -604.62 GPRESSURE: 44526000 -558.438 280.88 244.571 61.0295 63.5 197.523 -106.92 136.605 -690.069 PRESSAVG: 44526000 4.7253 -4.57293 43.8565 -4.57293 -10.8214 9.43039 43.8565 9.43039 -23.1539 GPRESSAVG: 44526000 7.26182 -4.78472 44.8061 -3.90744 -12.1796 9.4244 44.1176 11.1016 -22.0531 TIMING: 44526000 CPU: 54163.8, 0.00934911/step Wall: 54163.8, 0.00934911/step, 14.2158 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44526000 1916.6586 10526.0221 6932.4475 100.3846 -81261.0868 462.1564 0.0000 0.0000 24048.5974 -37274.8203 305.6127 -61323.4176 -37105.5539 310.4397 -417.0635 -395.0021 350400.7946 -9.7500 -8.9903 PRESSURE: 44526500 320.902 123.537 550.964 123.537 -43.201 -205.962 550.964 -205.962 454.207 GPRESSURE: 44526500 403.837 209.365 519.168 135.831 -49.4146 -160.762 453.4 -249.775 422.221 PRESSAVG: 44526500 22.67 12.5646 0.901488 12.5646 -12.7087 -31.3263 0.901488 -31.3263 27.9996 GPRESSAVG: 44526500 24.5613 13.5018 2.79719 11.718 -11.5867 -31.8169 -0.810694 -31.7766 28.3294 TIMING: 44526500 CPU: 54168.4, 0.00927791/step Wall: 54168.4, 0.00927791/step, 14.1063 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44526500 1887.6156 10312.1102 6854.0359 94.0868 -81471.9636 708.7936 0.0000 0.0000 24216.9054 -37398.4160 307.7516 -61615.3214 -37215.3577 308.3340 243.9691 258.8813 348649.4803 12.6536 13.7680 PRESSURE: 44527000 277.401 36.1494 -315.374 36.1494 -45.7403 0.957424 -315.374 0.957424 332.036 GPRESSURE: 44527000 229.656 81.6485 -279.396 124.821 13.0503 -28.643 -343.295 -65.9084 386.303 PRESSAVG: 44527000 60.4276 -36.1179 19.9226 -36.1179 -19.2372 98.9199 19.9226 98.9199 3.61801 GPRESSAVG: 44527000 57.2658 -35.4442 21.0814 -36.3365 -18.3872 97.9095 21.0047 98.5042 5.74852 TIMING: 44527000 CPU: 54173.1, 0.00922918/step Wall: 54173.1, 0.00922918/step, 14.0309 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44527000 1923.9691 10283.4878 6919.8294 83.2758 -81653.3342 624.3513 0.0000 0.0000 24340.4309 -37477.9898 309.3214 -61818.4208 -37305.4046 308.6003 187.8987 209.6695 349021.6073 14.9361 14.8757 LDB: ============= START OF LOAD BALANCING ============== 54178.3 LDB: ============== END OF LOAD BALANCING =============== 54178.3 LDB: =============== DONE WITH MIGRATION ================ 54178.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54178.7 LDB: Largest compute 3084 load 0.043639 is 13.3% of average load 0.327984 LDB: Average compute 0.011203 is 3.4% of average load 0.327984 LDB: TIME 54178.7 LOAD: AVG 0.327984 MAX 0.365496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54178.7 LOAD: AVG 0.327984 MAX 0.365496 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54178.7 LOAD: AVG 0.327984 MAX 0.345579 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54178.7 LDB: =============== DONE WITH MIGRATION ================ 54178.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44527500 80.7408 164.907 -24.4271 164.907 374.9 128.066 -24.4271 128.066 367.041 GPRESSURE: 44527500 126.064 59.6455 -179.909 23.2558 326.768 -92.0972 26.0417 84.5119 432.073 PRESSAVG: 44527500 28.1512 35.5055 60.4267 35.5055 17.1644 29.6412 60.4267 29.6412 8.36947 GPRESSAVG: 44527500 29.9932 35.6975 59.4171 35.9781 17.6142 31.0123 61.6145 29.5983 8.32307 TIMING: 44527500 CPU: 54177.8, 0.00939314/step Wall: 54177.8, 0.00939314/step, 14.2789 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44527500 1915.3620 10314.9341 6872.5731 90.1154 -81626.0832 770.8450 0.0000 0.0000 24528.0660 -37134.1877 311.7059 -61662.2537 -36951.2611 309.1444 274.2275 294.9683 350678.5168 17.8950 18.6435 PRESSURE: 44528000 331.093 -204.455 150.418 -204.455 -515.877 -203.38 150.418 -203.38 -184.083 GPRESSURE: 44528000 218.776 -141.472 102.018 -120.062 -458.631 -321.039 281.133 -58.0574 -70.1832 PRESSAVG: 44528000 43.5876 9.12009 31.6447 9.12009 -69.5419 25.3569 31.6447 25.3569 -4.43186 GPRESSAVG: 44528000 43.6124 10.3111 33.2651 7.2065 -70.2516 25.3412 31.3328 25.4021 -1.70483 TIMING: 44528000 CPU: 54182.4, 0.00933797/step Wall: 54182.4, 0.00933797/step, 14.1937 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44528000 1948.1416 10304.1077 6896.2124 99.5555 -81373.1057 659.6035 0.0000 0.0000 24272.6208 -37192.8642 308.4596 -61465.4850 -37009.3801 309.7188 -122.9556 -103.3460 350316.7023 -10.1287 -9.4480 PRESSURE: 44528500 49.0213 -480.779 279.054 -480.779 4.72811 -167.24 279.054 -167.24 76.9505 GPRESSURE: 44528500 -34.4417 -488.284 121.738 -399.556 113.348 -352.51 91.5341 102.224 45.4688 PRESSAVG: 44528500 58.9559 19.9819 64.4252 19.9819 -27.1583 14.5301 64.4252 14.5301 46.3644 GPRESSAVG: 44528500 60.5898 18.3447 64.1076 20.0717 -26.9926 13.3458 65.8533 11.8194 44.8831 TIMING: 44528500 CPU: 54187.1, 0.00931471/step Wall: 54187.1, 0.00931471/step, 14.1571 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44528500 1934.3356 10449.1727 6890.9994 87.8902 -81479.9884 724.1006 0.0000 0.0000 24456.6168 -36936.8731 310.7979 -61393.4899 -36757.0549 309.4644 43.5666 41.4584 349892.1581 26.0540 26.1601 LDB: ============= START OF LOAD BALANCING ============== 54193.4 LDB: ============== END OF LOAD BALANCING =============== 54193.4 LDB: =============== DONE WITH MIGRATION ================ 54193.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54193.7 LDB: Largest compute 666 load 0.043341 is 13.2% of average load 0.328650 LDB: Average compute 0.011211 is 3.4% of average load 0.328650 LDB: TIME 54193.7 LOAD: AVG 0.32865 MAX 0.360852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54193.7 LOAD: AVG 0.32865 MAX 0.360852 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54193.7 LOAD: AVG 0.32865 MAX 0.346222 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54193.7 LDB: =============== DONE WITH MIGRATION ================ 54193.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44529000 -6.36864 -91.8928 202.67 -91.8928 640.954 160.604 202.67 160.604 71.6393 GPRESSURE: 44529000 114.823 99.211 178.258 -60.41 603.088 293.817 144.47 -254.836 44.7136 PRESSAVG: 44529000 46.8689 -16.0675 50.2345 -16.0675 -67.7096 -57.162 50.2345 -57.162 -10.0945 GPRESSAVG: 44529000 45.5789 -14.2085 49.6709 -15.3242 -68.6513 -55.5795 49.7881 -57.742 -8.39795 TIMING: 44529000 CPU: 54191.8, 0.00951248/step Wall: 54191.8, 0.00951248/step, 14.4563 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44529000 1946.7871 10363.4351 6803.1971 101.8269 -81376.1193 616.2976 0.0000 0.0000 24335.1743 -37209.4012 309.2546 -61544.5754 -37034.7152 309.5103 235.4083 254.2080 350864.9127 -10.3117 -10.4901 PRESSURE: 44529500 547.508 28.6532 -44.1409 28.6532 -163.744 283.85 -44.1409 283.85 -178.6 GPRESSURE: 44529500 527.179 201.523 -75.0037 29.183 -141.422 298.984 137.235 178.466 -75.5185 PRESSAVG: 44529500 45.3139 -2.63153 26.6277 -2.63153 -49.2961 -0.820414 26.6277 -0.820414 7.66327 GPRESSAVG: 44529500 45.8815 -2.52457 26.1663 -3.48615 -48.9829 -0.903493 26.9396 1.29675 8.21302 TIMING: 44529500 CPU: 54196.5, 0.00929937/step Wall: 54196.5, 0.00929937/step, 14.1312 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44529500 1901.3786 10443.7120 6869.0309 88.5254 -81120.8755 378.9504 0.0000 0.0000 24249.4285 -37189.8497 308.1649 -61439.2782 -37016.6569 308.9949 68.3880 103.4127 352415.6022 1.2270 1.7039 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 35.014 -159.761 -318.981 -159.761 12.3049 -471.094 -318.981 -471.094 -27.2968 GPRESSURE: 44530000 104.135 -262.717 -104.757 -182.11 -0.353861 -482.932 -303.191 -332.754 52.865 PRESSAVG: 44530000 -7.66988 -39.5616 -46.3261 -39.5616 -4.52867 -1.22259 -46.3261 -1.22259 -24.0958 GPRESSAVG: 44530000 -8.91424 -38.8698 -45.6031 -39.7405 -3.73018 -1.107 -44.1055 -0.88761 -22.4456 TIMING: 44530000 CPU: 54201.1, 0.00929679/step Wall: 54201.1, 0.00929679/step, 14.126 hours remaining, 3913.921875 MB of memory 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 1877.3516 10428.5349 6936.4743 99.6046 -81330.0249 569.7228 0.0000 0.0000 24339.8552 -37078.4815 309.3140 -61418.3367 -36905.0499 309.0949 6.6740 52.2153 350441.4567 -12.0981 -11.6967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44530000 PRESSURE: 44530500 -15.1364 -266.389 -293.409 -266.389 -809.955 -50.1357 -293.409 -50.1357 307.311 GPRESSURE: 44530500 -100.358 -280.483 -423.375 -135.58 -659.355 -19.6709 -268.101 49.5476 268.852 PRESSAVG: 44530500 16.2743 -7.71328 -44.197 -7.71328 31.1705 -8.63926 -44.197 -8.63926 -9.54532 GPRESSAVG: 44530500 14.5556 -7.63721 -43.407 -8.846 31.9506 -9.41888 -42.9292 -8.29293 -9.26474 TIMING: 44530500 CPU: 54205.8, 0.00928464/step Wall: 54205.8, 0.00928464/step, 14.1062 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44530500 1953.0301 10372.9715 6870.7964 99.0555 -81229.8734 529.8649 0.0000 0.0000 24305.9916 -37098.1634 308.8837 -61404.1550 -36914.3839 310.5916 -172.5934 -163.6204 350184.7243 12.6332 12.4138 LDB: ============= START OF LOAD BALANCING ============== 54208.2 LDB: ============== END OF LOAD BALANCING =============== 54208.2 LDB: =============== DONE WITH MIGRATION ================ 54208.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54208.6 LDB: Largest compute 454 load 0.043250 is 13.1% of average load 0.329430 LDB: Average compute 0.011259 is 3.4% of average load 0.329430 LDB: TIME 54208.6 LOAD: AVG 0.32943 MAX 0.357013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54208.6 LOAD: AVG 0.32943 MAX 0.357013 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54208.6 LOAD: AVG 0.32943 MAX 0.3472 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54208.6 LDB: =============== DONE WITH MIGRATION ================ 54208.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44531000 312.316 -10.4473 52.4015 -10.4473 272.415 -109.621 52.4015 -109.621 360.843 GPRESSURE: 44531000 215.881 -150.263 122.7 -120.028 366.759 -202.992 172.159 -60.4826 392.164 PRESSAVG: 44531000 46.3669 -31.9004 -49.4282 -31.9004 -68.1138 -58.022 -49.4282 -58.022 -12.0636 GPRESSAVG: 44531000 47.9751 -31.9059 -48.3184 -33.6861 -68.2734 -59.5781 -49.9807 -58.0075 -11.9224 TIMING: 44531000 CPU: 54210.4, 0.00928876/step Wall: 54210.4, 0.00928876/step, 14.1112 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44531000 1911.3274 10320.3458 6898.2016 92.8242 -81528.8717 748.7444 0.0000 0.0000 24362.3336 -37195.0947 309.5997 -61557.4283 -37013.6747 308.7349 315.1913 324.9345 350791.8638 -11.2702 -10.7402 PRESSURE: 44531500 -124.379 -278.817 14.3795 -278.817 -12.544 -437.006 14.3795 -437.006 -94.9408 GPRESSURE: 44531500 -111.314 -371.389 -191.875 -221.761 144.723 -288.208 -30.6428 -460.503 -226.743 PRESSAVG: 44531500 -20.6521 -0.774784 -48.9907 -0.774784 27.6378 -57.0649 -48.9907 -57.0649 13.1124 GPRESSAVG: 44531500 -21.396 -0.568482 -49.7771 -1.09247 27.3841 -54.8755 -49.0518 -58.4646 13.8636 TIMING: 44531500 CPU: 54215, 0.00920337/step Wall: 54215, 0.00920337/step, 13.9802 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44531500 1910.3828 10392.8186 6859.0591 91.4012 -81365.9158 659.5399 0.0000 0.0000 24226.9213 -37225.7930 307.8789 -61452.7143 -37044.5176 308.7041 -77.2879 -64.4451 350781.0004 6.6994 6.6172 PRESSURE: 44532000 305.575 471.998 105.614 471.998 269.643 -158.096 105.614 -158.096 -117.712 GPRESSURE: 44532000 112.3 333.494 22.6232 278.302 336.928 -48.7856 294.995 -183.878 86.7834 PRESSAVG: 44532000 -8.29345 40.0984 39.2647 40.0984 14.2927 -2.92052 39.2647 -2.92052 4.9124 GPRESSAVG: 44532000 -7.96921 39.6299 38.809 40.469 12.253 -2.29111 39.172 -2.84792 4.35702 TIMING: 44532000 CPU: 54219.7, 0.00928788/step Wall: 54219.7, 0.00928788/step, 14.1073 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44532000 1907.2101 10412.8764 6857.0107 100.2856 -81528.0174 695.0712 0.0000 0.0000 24377.6048 -37177.9587 309.7938 -61555.5634 -36990.6618 309.1634 152.5019 178.6705 350369.2981 3.6372 2.8803 LDB: ============= START OF LOAD BALANCING ============== 54223.1 LDB: ============== END OF LOAD BALANCING =============== 54223.1 LDB: =============== DONE WITH MIGRATION ================ 54223.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54223.4 LDB: Largest compute 3083 load 0.044212 is 13.5% of average load 0.328670 LDB: Average compute 0.011217 is 3.4% of average load 0.328670 LDB: TIME 54223.4 LOAD: AVG 0.32867 MAX 0.359237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54223.4 LOAD: AVG 0.32867 MAX 0.359237 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54223.4 LOAD: AVG 0.32867 MAX 0.346493 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54223.4 LDB: =============== DONE WITH MIGRATION ================ 54223.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44532500 280.415 -139.793 -65.4093 -139.793 471.852 111.491 -65.4093 111.491 -71.7473 GPRESSURE: 44532500 393.174 -153.02 -24.0827 -120.35 321.524 57.6874 -248.191 194.035 110.638 PRESSAVG: 44532500 -13.303 39.7015 13.3564 39.7015 -36.5589 2.95411 13.3564 2.95411 2.81489 GPRESSAVG: 44532500 -14.0275 39.0482 14.0142 39.7448 -37.4571 2.027 15.1694 2.27448 2.79913 TIMING: 44532500 CPU: 54224.3, 0.00928432/step Wall: 54224.3, 0.00928432/step, 14.1006 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44532500 1897.8575 10483.1259 6880.6171 91.9053 -81665.0404 974.8061 0.0000 0.0000 24424.7758 -36911.9526 310.3932 -61336.7284 -36730.4454 309.0135 226.8399 275.1121 349109.8978 -15.6823 -16.2285 PRESSURE: 44533000 -603.775 262.532 306.886 262.532 -188.465 -48.0416 306.886 -48.0416 66.9481 GPRESSURE: 44533000 -533.616 260.695 97.6155 311.219 -157.836 42.1461 195.312 64.3803 6.66613 PRESSAVG: 44533000 -39.3696 38.6916 -36.0029 38.6916 -12.2498 -61.9224 -36.0029 -61.9224 4.62466 GPRESSAVG: 44533000 -37.4721 38.6843 -34.9867 38.6257 -13.255 -61.543 -37.5726 -60.2263 3.99604 TIMING: 44533000 CPU: 54229, 0.00934062/step Wall: 54229, 0.00934062/step, 14.1848 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44533000 1878.8119 10475.1996 6876.5085 95.4056 -80930.0765 327.1245 0.0000 0.0000 24500.5016 -36776.5248 311.3556 -61277.0265 -36601.8171 311.6806 -241.7638 -228.2618 350300.1848 -15.6649 -15.5770 PRESSURE: 44533500 -385.166 -262.034 397.169 -262.034 -212.749 200.2 397.169 200.2 70.0364 GPRESSURE: 44533500 -212.551 9.30802 250.447 -377.097 -255.859 307.794 310.2 111.835 35.5251 PRESSAVG: 44533500 -11.9045 28.9411 15.8997 28.9411 18.4644 24.6195 15.8997 24.6195 19.9951 GPRESSAVG: 44533500 -12.4556 27.6269 16.554 27.7912 19.3687 25.8763 17.4749 24.5438 20.6008 TIMING: 44533500 CPU: 54233.7, 0.00936993/step Wall: 54233.7, 0.00936993/step, 14.228 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44533500 1948.5709 10456.5000 6861.5047 88.2195 -81268.0452 606.1722 0.0000 0.0000 24722.8691 -36584.2088 314.1814 -61307.0779 -36393.7511 311.4496 -175.9598 -144.2948 349185.2015 8.8517 9.1713 LDB: ============= START OF LOAD BALANCING ============== 54238 LDB: ============== END OF LOAD BALANCING =============== 54238 LDB: =============== DONE WITH MIGRATION ================ 54238 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54238.4 LDB: Largest compute 3083 load 0.044795 is 13.6% of average load 0.328956 LDB: Average compute 0.011241 is 3.4% of average load 0.328956 LDB: TIME 54238.4 LOAD: AVG 0.328956 MAX 0.360223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54238.4 LOAD: AVG 0.328956 MAX 0.360223 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54238.4 LOAD: AVG 0.328956 MAX 0.346573 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54238.4 LDB: =============== DONE WITH MIGRATION ================ 54238.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44534000 168.806 -50.1965 12.9501 -50.1965 168.191 29.8747 12.9501 29.8747 -151.605 GPRESSURE: 44534000 295.672 38.5532 -59.945 -96.9808 47.9716 -53.4964 288.704 -36.5014 -107.677 PRESSAVG: 44534000 51.0779 4.77041 45.9711 4.77041 -29.2837 -33.0849 45.9711 -33.0849 1.52936 GPRESSAVG: 44534000 53.1573 3.76028 47.6971 4.05664 -30.4119 -33.4047 45.8087 -33.6106 1.45825 TIMING: 44534000 CPU: 54238.3, 0.00932588/step Wall: 54238.3, 0.00932588/step, 14.1598 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44534000 1893.7532 10509.6267 6809.5365 90.4999 -81420.4471 677.0619 0.0000 0.0000 24331.9240 -37108.0450 309.2133 -61439.9690 -36933.8897 310.4441 61.7970 78.6558 349820.6204 7.7745 8.0679 PRESSURE: 44534500 31.7911 155.4 194.893 155.4 -50.6797 -137.401 194.893 -137.401 -787.107 GPRESSURE: 44534500 33.8094 121.258 223.685 -18.6172 -43.6753 -109.837 367.36 -237.338 -707.379 PRESSAVG: 44534500 3.42166 -46.5716 61.7837 -46.5716 35.6358 -9.23292 61.7837 -9.23292 -5.68051 GPRESSAVG: 44534500 1.51101 -45.7471 60.9539 -45.3393 37.1999 -9.80842 61.6758 -8.5618 -4.91384 TIMING: 44534500 CPU: 54243, 0.00924884/step Wall: 54243, 0.00924884/step, 14.0415 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44534500 1880.9345 10387.2777 6865.9853 93.1992 -81423.8252 710.2587 0.0000 0.0000 24483.4944 -37002.6754 311.1394 -61486.1697 -36826.6587 310.1897 -268.6653 -239.0815 351096.6439 11.1256 11.2657 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 -318.603 47.8587 248.79 47.8587 78.8602 -11.2487 248.79 -11.2487 172.791 GPRESSURE: 44535000 -327.492 84.3836 208.6 125.07 35.5217 -36.3496 233.212 -98.1197 276.826 PRESSAVG: 44535000 19.3045 30.5257 -41.3845 30.5257 -58.6476 -26.1366 -41.3845 -26.1366 -24.1963 GPRESSAVG: 44535000 17.6368 29.3311 -41.8949 32.368 -59.1833 -25.3148 -42.5934 -24.1389 -25.1239 TIMING: 44535000 CPU: 54247.6, 0.00937817/step Wall: 54247.6, 0.00937817/step, 14.2366 hours remaining, 3913.921875 MB of memory 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 1888.5974 10423.2360 6878.2753 88.9566 -81402.6185 568.5121 0.0000 0.0000 24294.2992 -37260.7420 308.7351 -61555.0412 -37086.8301 309.5138 -22.3171 -5.0481 349880.5837 -21.1798 -22.2235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44535000 LDB: ============= START OF LOAD BALANCING ============== 54252.9 LDB: ============== END OF LOAD BALANCING =============== 54252.9 LDB: =============== DONE WITH MIGRATION ================ 54252.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54253.3 LDB: Largest compute 3083 load 0.043813 is 13.3% of average load 0.330584 LDB: Average compute 0.011271 is 3.4% of average load 0.330584 LDB: TIME 54253.3 LOAD: AVG 0.330584 MAX 0.364745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54253.3 LOAD: AVG 0.330584 MAX 0.364745 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54253.3 LOAD: AVG 0.330584 MAX 0.348157 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54253.3 LDB: =============== DONE WITH MIGRATION ================ 54253.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44535500 -297.769 -133.435 11.1187 -133.435 113.785 178.33 11.1187 178.33 296.649 GPRESSURE: 44535500 -102.338 -149.977 -32.3867 -105.646 -30.2142 154.537 -21.2814 348.061 322.812 PRESSAVG: 44535500 39.3215 -8.32684 -42.9081 -8.32684 54.8391 9.29312 -42.9081 9.29312 -23.1575 GPRESSAVG: 44535500 37.7284 -8.5103 -44.5217 -10.1656 54.4051 10.725 -40.8513 8.859 -23.8584 TIMING: 44535500 CPU: 54252.3, 0.00935192/step Wall: 54252.3, 0.00935192/step, 14.1954 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44535500 1919.7178 10354.2516 6895.3576 91.7510 -81235.3089 615.5518 0.0000 0.0000 24248.8004 -37109.8788 308.1569 -61358.6792 -36933.6647 309.7000 37.5550 63.4199 349525.0943 23.6677 22.7584 PRESSURE: 44536000 10.216 -95.5473 -65.8266 -95.5473 -404.394 305.583 -65.8266 305.583 573.349 GPRESSURE: 44536000 23.1345 -0.251805 103.147 12.4657 -295.813 302.479 -34.8205 385.006 480.115 PRESSAVG: 44536000 -26.3184 34.9416 -4.80909 34.9416 -2.44959 -0.413302 -4.80909 -0.413302 -35.8106 GPRESSAVG: 44536000 -26.7001 35.7637 -4.55467 36.1313 -0.346494 -0.721213 -5.46362 0.690336 -33.9202 TIMING: 44536000 CPU: 54257, 0.00929324/step Wall: 54257, 0.00929324/step, 14.1051 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44536000 1882.6073 10494.8017 6819.5520 91.9450 -81450.4439 727.5759 0.0000 0.0000 24406.1600 -37027.8019 310.1567 -61433.9619 -36863.1693 309.4038 59.7236 69.1456 350584.7691 -21.5262 -20.3223 PRESSURE: 44536500 228.142 2.17971 -408.033 2.17971 42.5227 -246.338 -408.033 -246.338 -460.576 GPRESSURE: 44536500 170.86 8.10006 -296.279 -84.8775 28.9688 -294.679 -223.037 -94.2464 -362.918 PRESSAVG: 44536500 -71.611 6.91526 36.7481 6.91526 -6.62944 21.5103 36.7481 21.5103 -19.4753 GPRESSAVG: 44536500 -69.7879 5.95487 37.1144 5.8922 -7.51962 21.9672 39.2238 22.7007 -19.6133 TIMING: 44536500 CPU: 54261.6, 0.0092108/step Wall: 54261.6, 0.0092108/step, 13.9787 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44536500 1914.5044 10451.6603 6894.7960 94.6157 -81413.8709 609.8307 0.0000 0.0000 24556.9123 -36891.5514 312.0724 -61448.4638 -36718.7520 310.2552 -63.3038 -54.3632 351354.6601 -32.5719 -32.3069 LDB: ============= START OF LOAD BALANCING ============== 54267.7 LDB: ============== END OF LOAD BALANCING =============== 54267.7 LDB: =============== DONE WITH MIGRATION ================ 54267.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54268.1 LDB: Largest compute 3084 load 0.040822 is 12.5% of average load 0.327696 LDB: Average compute 0.011205 is 3.4% of average load 0.327696 LDB: TIME 54268.1 LOAD: AVG 0.327696 MAX 0.357421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54268.1 LOAD: AVG 0.327696 MAX 0.357421 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54268.1 LOAD: AVG 0.327696 MAX 0.345516 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54268.1 LDB: =============== DONE WITH MIGRATION ================ 54268.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44537000 -199.57 53.2492 252.562 53.2492 235.725 -293.252 252.562 -293.252 -322.794 GPRESSURE: 44537000 -105.547 53.9817 295.27 0.517083 146.906 -252.34 274.216 -283.549 -251.659 PRESSAVG: 44537000 11.5706 -14.9025 -24.3568 -14.9025 -20.9685 -32.9977 -24.3568 -32.9977 -15.6132 GPRESSAVG: 44537000 11.4169 -13.9972 -24.0732 -16.2972 -21.6964 -33.1941 -23.0154 -32.4384 -17.6713 TIMING: 44537000 CPU: 54266.2, 0.00926386/step Wall: 54266.2, 0.00926386/step, 14.0579 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44537000 1899.8227 10523.3937 6857.9871 76.5618 -81482.8394 561.0753 0.0000 0.0000 24454.3640 -37109.6347 310.7692 -61563.9988 -36926.4461 310.5174 -95.5461 -70.0997 351271.2454 -8.3370 -9.3169 PRESSURE: 44537500 -299.002 143.523 88.8146 143.523 -211.329 -129.803 88.8146 -129.803 -660.857 GPRESSURE: 44537500 -220.785 -32.4174 19.2212 371.796 -127.523 -282.167 102.514 -4.98173 -696.03 PRESSAVG: 44537500 -8.29715 -34.5673 28.4684 -34.5673 5.97455 -29.8399 28.4684 -29.8399 1.67078 GPRESSAVG: 44537500 -8.98356 -36.961 28.8846 -33.8227 5.49283 -29.7826 27.7458 -29.8745 3.13067 TIMING: 44537500 CPU: 54270.8, 0.0092271/step Wall: 54270.8, 0.0092271/step, 14.0008 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44537500 1946.4691 10435.4887 6817.7071 84.7693 -81752.0292 817.4725 0.0000 0.0000 24417.4457 -37232.6767 310.3001 -61650.1224 -37064.0358 310.5564 -390.3959 -348.1127 352127.8159 -0.2173 -0.1200 PRESSURE: 44538000 -86.2094 -28.678 45.4004 -28.678 297.022 -392.027 45.4004 -392.027 70.9571 GPRESSURE: 44538000 1.21156 116.129 45.4936 36.6924 290.588 -271.698 -143.621 -30.1455 52.6592 PRESSAVG: 44538000 -10.1328 -26.7275 49.7481 -26.7275 29.8438 18.0959 49.7481 18.0959 -11.3017 GPRESSAVG: 44538000 -10.1879 -25.8179 50.4004 -26.6618 30.6638 19.5057 48.3763 18.6475 -12.413 TIMING: 44538000 CPU: 54275.5, 0.00930433/step Wall: 54275.5, 0.00930433/step, 14.1167 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44538000 1976.8691 10492.1307 6854.8368 74.1519 -81602.7754 779.2460 0.0000 0.0000 24221.3278 -37204.2131 307.8078 -61425.5409 -37021.5079 310.3448 93.9231 114.8196 350846.0598 2.8031 2.6876 PRESSURE: 44538500 107.049 -150.421 219.827 -150.421 835.372 -103.412 219.827 -103.412 5.96055 GPRESSURE: 44538500 97.5638 -282.724 61.5815 -364.873 863.464 64.9253 155.358 -293.388 82.8668 PRESSAVG: 44538500 31.2472 -45.8166 18.6992 -45.8166 -42.4384 -17.9371 18.6992 -17.9371 -9.88161 GPRESSAVG: 44538500 30.4696 -46.4419 19.2069 -47.557 -43.2696 -17.6989 18.0938 -18.3057 -9.39902 TIMING: 44538500 CPU: 54280.1, 0.00927628/step Wall: 54280.1, 0.00927628/step, 14.0729 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44538500 1871.4530 10486.9357 6866.5602 89.1938 -82237.0342 948.7508 0.0000 0.0000 24480.4014 -37493.7394 311.1001 -61974.1408 -37317.0280 308.7443 316.1275 347.9647 349503.9772 -7.0243 -7.3997 LDB: ============= START OF LOAD BALANCING ============== 54282.6 LDB: ============== END OF LOAD BALANCING =============== 54282.6 LDB: =============== DONE WITH MIGRATION ================ 54282.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54282.9 LDB: Largest compute 3084 load 0.046248 is 14.1% of average load 0.328875 LDB: Average compute 0.011210 is 3.4% of average load 0.328875 LDB: TIME 54282.9 LOAD: AVG 0.328875 MAX 0.363961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54283 LOAD: AVG 0.328875 MAX 0.363961 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54283 LOAD: AVG 0.328875 MAX 0.346021 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54283 LDB: =============== DONE WITH MIGRATION ================ 54283 Info: useSync: 1 useProxySync: 0 PRESSURE: 44539000 102.235 -398.771 163.231 -398.771 -30.4245 -293.155 163.231 -293.155 -689.544 GPRESSURE: 44539000 119.416 -434.017 189.948 -239.515 -51.6464 -226.301 278.303 -356.299 -644.689 PRESSAVG: 44539000 1.29766 11.2574 -8.82998 11.2574 -30.2541 -14.6253 -8.82998 -14.6253 -1.6414 GPRESSAVG: 44539000 1.42476 9.81335 -9.69276 11.2879 -30.9164 -13.3491 -8.35384 -14.3154 0.942383 TIMING: 44539000 CPU: 54284.7, 0.00924112/step Wall: 54284.7, 0.00924112/step, 14.0183 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44539000 1897.0988 10394.6233 6844.0874 82.2537 -81542.7850 638.7519 0.0000 0.0000 24192.7537 -37493.2161 307.4447 -61685.9698 -37316.4419 308.9939 -205.9110 -192.3064 350238.6820 -10.1993 -9.5164 PRESSURE: 44539500 108.353 -281.558 48.6692 -281.558 -179.068 -80.9637 48.6692 -80.9637 704.646 GPRESSURE: 44539500 176.721 -161.964 143.188 -4.28445 -45.3246 -107.145 62.7534 -240.055 568.305 PRESSAVG: 44539500 -23.8799 -26.8876 3.74292 -26.8876 -4.64901 64.4822 3.74292 64.4822 46.5977 GPRESSAVG: 44539500 -24.4977 -26.8834 3.94179 -26.2615 -6.0734 63.495 3.96534 64.0263 47.1208 TIMING: 44539500 CPU: 54289.4, 0.00932826/step Wall: 54289.4, 0.00932826/step, 14.1492 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44539500 1902.4432 10285.3464 6862.4491 103.0978 -81451.4163 728.2041 0.0000 0.0000 24330.1318 -37239.7439 309.1905 -61569.8758 -37056.9737 307.5945 211.3105 233.2338 350552.2917 6.0229 5.5166 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 -92.4336 130.865 -259.474 130.865 -163.099 -60.4016 -259.474 -60.4016 -121.344 GPRESSURE: 44540000 -3.13122 -17.354 -107.326 171.534 -93.9043 -72.2594 -166.127 52.9015 -248.862 PRESSAVG: 44540000 55.4909 -35.0959 -48.2287 -35.0959 -22.8407 36.8585 -48.2287 36.8585 -37.393 GPRESSAVG: 44540000 55.9449 -34.1155 -48.3121 -34.3014 -22.9979 36.3825 -48.3045 36.4766 -38.7643 TIMING: 44540000 CPU: 54294.1, 0.00941469/step Wall: 54294.1, 0.00941469/step, 14.2789 hours remaining, 3913.921875 MB of memory 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 1919.9533 10492.8892 6824.1030 88.8659 -81255.4670 492.9529 0.0000 0.0000 24367.3262 -37069.3765 309.6632 -61436.7028 -36889.6981 309.2090 -125.6258 -115.2991 351096.2347 -1.5809 -1.9391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44540000 LDB: ============= START OF LOAD BALANCING ============== 54297.5 LDB: ============== END OF LOAD BALANCING =============== 54297.5 LDB: =============== DONE WITH MIGRATION ================ 54297.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54297.9 LDB: Largest compute 1084 load 0.042874 is 13.1% of average load 0.328034 LDB: Average compute 0.011192 is 3.4% of average load 0.328034 LDB: TIME 54297.9 LOAD: AVG 0.328034 MAX 0.352338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54297.9 LOAD: AVG 0.328034 MAX 0.352338 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54297.9 LOAD: AVG 0.328034 MAX 0.345242 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54297.9 LDB: =============== DONE WITH MIGRATION ================ 54297.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44540500 -249.525 500.698 -67.4795 500.698 3.52884 42.5965 -67.4795 42.5965 -218.853 GPRESSURE: 44540500 -102.337 590.656 -89.5483 229.316 10.7467 -39.5881 -7.12618 -181.329 -290.535 PRESSAVG: 44540500 9.11034 15.9534 24.1595 15.9534 -30.9518 -36.0335 24.1595 -36.0335 46.6191 GPRESSAVG: 44540500 9.33028 15.7601 23.7343 16.281 -31.0562 -37.2916 24.2695 -36.2995 46.1075 TIMING: 44540500 CPU: 54298.7, 0.00925889/step Wall: 54298.7, 0.00925889/step, 14.0414 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44540500 1928.5316 10448.5656 6870.3494 86.4238 -81550.7313 780.2588 0.0000 0.0000 24363.9420 -37072.6601 309.6201 -61436.6021 -36893.8704 310.1774 -154.9496 -127.3749 351986.7620 8.2592 8.1272 PRESSURE: 44541000 -256.69 -204.83 133.976 -204.83 244.349 198.594 133.976 198.594 373.066 GPRESSURE: 44541000 -217.204 -379.563 -51.1639 -33.5408 328.05 116.811 380.101 151.476 291.873 PRESSAVG: 44541000 -36.4358 -31.5762 21.4436 -31.5762 -11.6852 -14.0175 21.4436 -14.0175 4.10417 GPRESSAVG: 44541000 -35.6225 -29.6836 22.2262 -32.1112 -10.8183 -16.0417 19.6449 -12.9027 2.03088 TIMING: 44541000 CPU: 54303.3, 0.00922883/step Wall: 54303.3, 0.00922883/step, 13.9945 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44541000 1933.9370 10569.6646 6897.2755 81.9351 -81509.4235 595.2042 0.0000 0.0000 24337.1005 -37094.3066 309.2790 -61431.4071 -36918.1783 309.5735 120.2418 134.2394 350361.5904 -14.6723 -14.8033 PRESSURE: 44541500 224.208 -17.4902 -121.903 -17.4902 -97.2907 -336.563 -121.903 -336.563 -287.937 GPRESSURE: 44541500 344.52 71.499 -64.8654 86.2116 -63.7834 -364.687 -54.4835 -287.273 -387.661 PRESSAVG: 44541500 7.89449 -10.4733 53.5271 -10.4733 26.7588 -29.9309 53.5271 -29.9309 0.819217 GPRESSAVG: 44541500 6.64974 -9.80221 53.174 -9.2056 26.47 -31.0218 52.0922 -30.3581 0.971767 TIMING: 44541500 CPU: 54308, 0.00926391/step Wall: 54308, 0.00926391/step, 14.0464 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44541500 1910.9678 10523.4157 6815.7779 91.7331 -81470.4714 583.8820 0.0000 0.0000 24620.5033 -36924.1915 312.8806 -61544.6948 -36748.7958 311.1403 -53.6731 -35.6412 350227.3170 11.8242 11.3638 LDB: ============= START OF LOAD BALANCING ============== 54312.3 LDB: ============== END OF LOAD BALANCING =============== 54312.3 LDB: =============== DONE WITH MIGRATION ================ 54312.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54312.7 LDB: Largest compute 898 load 0.041945 is 12.7% of average load 0.329507 LDB: Average compute 0.011211 is 3.4% of average load 0.329507 LDB: TIME 54312.7 LOAD: AVG 0.329507 MAX 0.363436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54312.7 LOAD: AVG 0.329507 MAX 0.363436 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54312.7 LOAD: AVG 0.329507 MAX 0.347278 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54312.7 LDB: =============== DONE WITH MIGRATION ================ 54312.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44542000 3.92098 74.3192 110.068 74.3192 -122.896 -151.87 110.068 -151.87 -409.572 GPRESSURE: 44542000 32.8431 -109.012 80.2415 280.382 -217.996 -62.1113 69.3061 -83.6228 -307.817 PRESSAVG: 44542000 -8.6294 -42.8118 6.86254 -42.8118 7.97054 -19.336 6.86254 -19.336 6.02846 GPRESSAVG: 44542000 -10.0717 -44.5887 6.37727 -42.5685 7.57875 -19.0803 7.32004 -19.3195 6.64705 TIMING: 44542000 CPU: 54312.6, 0.00925362/step Wall: 54312.6, 0.00925362/step, 14.0295 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44542000 1899.2845 10531.5451 6863.8416 84.2794 -81284.9187 607.9377 0.0000 0.0000 24424.4720 -36873.5583 310.3894 -61298.0303 -36690.6718 312.3322 -176.1823 -164.3233 350322.9931 1.7899 1.3847 PRESSURE: 44542500 -21.2818 -100.613 252.595 -100.613 -339.649 -447.336 252.595 -447.336 -187.021 GPRESSURE: 44542500 92.308 -165.688 215.708 -135.176 -314.535 -428.272 278.846 -226.31 -223.53 PRESSAVG: 44542500 6.21414 -53.2837 40.0777 -53.2837 11.5754 6.24284 40.0777 6.24284 -20.4723 GPRESSAVG: 44542500 5.92928 -54.1717 42.5044 -51.8599 13.833 7.16287 38.2905 8.26518 -21.3517 TIMING: 44542500 CPU: 54317.2, 0.00920917/step Wall: 54317.2, 0.00920917/step, 13.9608 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44542500 1929.4790 10550.2765 6863.5750 88.8300 -81221.1413 474.0696 0.0000 0.0000 24364.0817 -36950.8295 309.6219 -61314.9113 -36773.9764 310.7493 -182.6506 -148.5854 350455.0841 -0.8942 -0.5298 PRESSURE: 44543000 -318.353 337.839 282.204 337.839 -196.052 154.501 282.204 154.501 354.755 GPRESSURE: 44543000 -229.852 192.964 255.958 285.573 -256.519 291.848 221.187 96.6364 422.661 PRESSAVG: 44543000 -14.627 -22.9068 12.2716 -22.9068 17.7182 -17.6386 12.2716 -17.6386 -20.6009 GPRESSAVG: 44543000 -13.6956 -22.3181 12.6898 -25.0413 17.7098 -15.8495 11.439 -16.9967 -19.4316 TIMING: 44543000 CPU: 54321.8, 0.00917405/step Wall: 54321.8, 0.00917405/step, 13.9063 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44543000 1914.8253 10447.2855 6859.0374 86.2993 -81609.6182 660.2112 0.0000 0.0000 24566.8170 -37075.1423 312.1983 -61641.9593 -36893.9073 311.9418 -53.2168 -21.2365 349240.9851 -5.8365 -5.1391 LDB: ============= START OF LOAD BALANCING ============== 54327 LDB: ============== END OF LOAD BALANCING =============== 54327 LDB: =============== DONE WITH MIGRATION ================ 54327 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54327.4 LDB: Largest compute 3084 load 0.045402 is 13.8% of average load 0.328318 LDB: Average compute 0.011207 is 3.4% of average load 0.328318 LDB: TIME 54327.4 LOAD: AVG 0.328318 MAX 0.35405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54327.4 LOAD: AVG 0.328318 MAX 0.35405 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54327.4 LOAD: AVG 0.328318 MAX 0.345853 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54327.4 LDB: =============== DONE WITH MIGRATION ================ 54327.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44543500 489.732 -69.6306 -292.374 -69.6306 -103.715 174.54 -292.374 174.54 281.242 GPRESSURE: 44543500 475.673 23.0608 -252.655 -183.949 5.2815 48.3356 -345.94 228.035 287.243 PRESSAVG: 44543500 64.2354 1.56768 -24.3047 1.56768 -43.9044 12.0071 -24.3047 12.0071 4.37189 GPRESSAVG: 44543500 64.5538 0.834654 -25.5464 3.23671 -43.3987 10.9693 -25.8327 12.1239 5.35784 TIMING: 44543500 CPU: 54326.4, 0.0092691/step Wall: 54326.4, 0.0092691/step, 14.0491 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44543500 1900.1474 10443.5994 6835.3907 87.6160 -81627.7684 719.0758 0.0000 0.0000 24393.6251 -37248.3141 309.9974 -61641.9392 -37073.1390 309.7500 222.4197 256.0658 350459.1755 8.2343 8.8376 PRESSURE: 44544000 1.66933 -102.867 -138.457 -102.867 -257.556 -158.051 -138.457 -158.051 -121.807 GPRESSURE: 44544000 -21.7885 79.5065 -145.309 -104.968 -148.772 -224.38 -50.9152 44.392 -112.17 PRESSAVG: 44544000 36.2299 -27.3157 -21.7473 -27.3157 -13.3594 4.12301 -21.7473 4.12301 -12.439 GPRESSAVG: 44544000 35.7802 -28.5378 -22.6564 -27.9271 -15.377 6.18873 -21.8821 2.7417 -13.1895 TIMING: 44544000 CPU: 54331.1, 0.00928253/step Wall: 54331.1, 0.00928253/step, 14.0682 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44544000 1951.3464 10409.7180 6811.8481 100.8466 -81300.1184 536.4525 0.0000 0.0000 24132.6691 -37357.2377 306.6811 -61489.9068 -37179.7914 309.4926 -125.8981 -94.2436 351918.1566 3.4772 2.4046 PRESSURE: 44544500 49.019 -22.3824 -56.878 -22.3824 -287.638 203.824 -56.878 203.824 146.264 GPRESSURE: 44544500 23.2008 -55.3467 28.3503 75.3032 -153.511 344.194 -235.68 221.107 77.1455 PRESSAVG: 44544500 44.8465 -24.5686 -4.04891 -24.5686 -33.3497 24.6635 -4.04891 24.6635 -31.0867 GPRESSAVG: 44544500 42.9196 -23.1932 -3.32128 -23.7175 -32.5958 23.3352 -2.48773 24.5606 -30.6501 TIMING: 44544500 CPU: 54335.7, 0.00925896/step Wall: 54335.7, 0.00925896/step, 14.0312 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44544500 1921.0116 10535.6870 6853.4260 81.3454 -81537.4848 507.4327 0.0000 0.0000 24343.0064 -37295.5758 309.3541 -61638.5821 -37113.0400 309.4175 -30.7851 -17.7216 350699.7866 -6.5300 -6.7754 LDB: ============= START OF LOAD BALANCING ============== 54341.9 LDB: ============== END OF LOAD BALANCING =============== 54341.9 LDB: =============== DONE WITH MIGRATION ================ 54341.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54342.2 LDB: Largest compute 3083 load 0.043221 is 13.2% of average load 0.328195 LDB: Average compute 0.011221 is 3.4% of average load 0.328195 LDB: TIME 54342.2 LOAD: AVG 0.328195 MAX 0.351892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54342.2 LOAD: AVG 0.328195 MAX 0.351892 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54342.2 LOAD: AVG 0.328195 MAX 0.346009 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54342.2 LDB: =============== DONE WITH MIGRATION ================ 54342.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44545000 WRITING COORDINATES TO RESTART FILE AT STEP 44545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44545000 602.661 85.479 233.294 85.479 539.272 37.9796 233.294 37.9796 215.788 GPRESSURE: 44545000 554.129 -130.195 154.614 129.962 595.133 22.1178 6.89056 87.4815 184.962 PRESSAVG: 44545000 -8.71059 -46.0548 46.5789 -46.0548 -30.4525 -25.4538 46.5789 -25.4538 -2.28881 GPRESSAVG: 44545000 -9.72314 -46.3038 47.8791 -47.5926 -30.9544 -25.7126 45.7051 -27.362 -1.37748 TIMING: 44545000 CPU: 54340.4, 0.00930017/step Wall: 54340.4, 0.00930017/step, 14.0923 hours remaining, 3913.921875 MB of memory 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 1902.7807 10490.0965 6909.1371 90.6563 -81686.9701 779.3373 0.0000 0.0000 24343.4995 -37171.4628 309.3604 -61514.9623 -36992.9381 310.4701 452.5736 444.7412 349065.3196 -13.8173 -14.0183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44545000 PRESSURE: 44545500 583.087 -74.6848 -0.27009 -74.6848 249.14 -333.287 -0.27009 -333.287 256.477 GPRESSURE: 44545500 610.343 -89.404 108.865 -242.656 207.493 -199.415 118.131 -383.999 278.836 PRESSAVG: 44545500 -33.7796 48.3273 39.7724 48.3273 12.1958 0.00644182 39.7724 0.00644187 3.49809 GPRESSAVG: 44545500 -33.1882 48.1843 38.1674 48.5717 12.9541 -0.727629 40.505 0.51829 3.43791 TIMING: 44545500 CPU: 54345, 0.00920954/step Wall: 54345, 0.00920953/step, 13.9537 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44545500 1895.8522 10435.5308 6820.6164 86.6308 -81818.1082 773.5740 0.0000 0.0000 24441.7062 -37364.1978 310.6084 -61805.9040 -37179.7092 308.8027 362.9015 365.5575 350812.8766 -6.0286 -5.5987 PRESSURE: 44546000 -274.999 -168.947 169.635 -168.947 -209.962 -125.526 169.635 -125.526 7.36912 GPRESSURE: 44546000 -409.685 -47.3884 48.0694 -265.69 -152.792 -34.1924 169.038 -183.571 114.665 PRESSAVG: 44546000 39.2163 -82.1768 52.2142 -82.1768 -7.67146 -92.0836 52.2142 -92.0836 -5.32874 GPRESSAVG: 44546000 39.2773 -81.3603 54.9857 -81.1023 -8.18646 -90.0568 49.6757 -93.7163 -5.14458 TIMING: 44546000 CPU: 54349.6, 0.00924688/step Wall: 54349.6, 0.00924688/step, 14.009 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44546000 1884.5918 10345.7925 6841.9448 92.1919 -81496.6889 543.8932 0.0000 0.0000 24324.1234 -37464.1512 309.1141 -61788.2746 -37287.0775 308.8377 -159.1974 -149.2706 351264.4824 8.7387 8.6488 PRESSURE: 44546500 -357.036 -361.454 261.942 -361.454 -547.652 -163.479 261.942 -163.479 196.58 GPRESSURE: 44546500 -297.991 -414.51 384.283 -443.545 -505.867 -248.348 152.835 -156.24 193.022 PRESSAVG: 44546500 72.4442 -48.4339 20.1237 -48.4339 -87.0748 -11.8661 20.1237 -11.8661 -12.4008 GPRESSAVG: 44546500 73.2401 -48.0673 20.6857 -49.103 -87.0684 -12.873 22.097 -11.7551 -13.1311 TIMING: 44546500 CPU: 54354.2, 0.00925253/step Wall: 54354.2, 0.00925253/step, 14.0163 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44546500 1926.7980 10466.7314 6833.4355 85.4117 -81314.1677 579.8699 0.0000 0.0000 24000.6402 -37421.2811 305.0033 -61421.9213 -37241.1211 308.3148 -236.0361 -203.6121 351802.5828 -9.0105 -8.9865 LDB: ============= START OF LOAD BALANCING ============== 54356.7 LDB: ============== END OF LOAD BALANCING =============== 54356.7 LDB: =============== DONE WITH MIGRATION ================ 54356.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54357 LDB: Largest compute 454 load 0.045341 is 13.8% of average load 0.327476 LDB: Average compute 0.011173 is 3.4% of average load 0.327476 LDB: TIME 54357 LOAD: AVG 0.327476 MAX 0.349592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54357 LOAD: AVG 0.327476 MAX 0.349592 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54357 LOAD: AVG 0.327476 MAX 0.345161 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54357 LDB: =============== DONE WITH MIGRATION ================ 54357.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44547000 -323.665 -18.1618 -338.274 -18.1618 -574.235 353.898 -338.274 353.898 308.477 GPRESSURE: 44547000 -293.807 -180.47 -283.505 87.2827 -571.076 387.874 -310.437 265.754 359.542 PRESSAVG: 44547000 58.3073 -62.434 43.1958 -62.434 -93.8321 42.8242 43.1958 42.8242 16.9312 GPRESSAVG: 44547000 56.3332 -65.4746 41.7265 -62.6458 -93.6674 42.2067 43.5219 44.0577 18.432 TIMING: 44547000 CPU: 54358.8, 0.0092553/step Wall: 54358.8, 0.00925531/step, 14.0192 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44547000 1868.6091 10448.5921 6797.2361 86.7034 -81306.5900 539.4308 0.0000 0.0000 24276.6309 -37289.3876 308.5106 -61566.0185 -37119.0312 309.0826 -196.4743 -168.4470 350438.2371 -6.1979 -6.3007 PRESSURE: 44547500 387.026 -67.7572 478.213 -67.7572 -315.576 205.106 478.213 205.106 345.845 GPRESSURE: 44547500 460.857 134.256 478.236 -3.68424 -378.607 219.489 567.718 113.727 318.249 PRESSAVG: 44547500 14.6853 -47.7749 31.3206 -47.7749 -34.5587 30.9925 31.3206 30.9925 -0.850269 GPRESSAVG: 44547500 13.8539 -47.0129 30.6437 -46.1453 -33.6397 32.8062 30.1794 29.8692 -1.37676 TIMING: 44547500 CPU: 54363.5, 0.00923838/step Wall: 54363.5, 0.00923838/step, 13.9923 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44547500 1871.1992 10525.1352 6864.3654 87.4284 -81332.5993 622.7285 0.0000 0.0000 24421.8815 -36939.8609 310.3564 -61361.7424 -36766.0128 310.1692 139.0984 133.4994 350977.6584 -6.9079 -7.0542 PRESSURE: 44548000 -708.547 -99.2405 98.087 -99.2405 -366.166 158.283 98.087 158.283 121.554 GPRESSURE: 44548000 -658.973 -172.63 43.5623 -110.302 -378.731 89.3074 10.9653 260.656 155.827 PRESSAVG: 44548000 21.5548 -19.8223 -2.16409 -19.8223 -42.5381 62.2752 -2.16409 62.2752 -14.2517 GPRESSAVG: 44548000 21.229 -19.5065 -0.757174 -21.8989 -44.2795 63.2881 -3.72973 61.2653 -13.5842 TIMING: 44548000 CPU: 54368.1, 0.0092812/step Wall: 54368.1, 0.0092812/step, 14.0559 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44548000 1898.6384 10405.1064 6809.5833 94.4742 -81332.9879 450.2228 0.0000 0.0000 24429.6029 -37245.3598 310.4546 -61674.9627 -37069.2960 310.0447 -317.7195 -293.9587 352657.8513 -11.7450 -12.2116 LDB: ============= START OF LOAD BALANCING ============== 54371.5 LDB: ============== END OF LOAD BALANCING =============== 54371.5 LDB: =============== DONE WITH MIGRATION ================ 54371.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54371.9 LDB: Largest compute 3083 load 0.046436 is 14.1% of average load 0.328360 LDB: Average compute 0.011199 is 3.4% of average load 0.328360 LDB: TIME 54371.9 LOAD: AVG 0.32836 MAX 0.360544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54371.9 LOAD: AVG 0.32836 MAX 0.360544 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54371.9 LOAD: AVG 0.32836 MAX 0.346047 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54371.9 LDB: =============== DONE WITH MIGRATION ================ 54371.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44548500 -672.825 -110.003 -21.4688 -110.003 -832.286 275.635 -21.4688 275.635 455.19 GPRESSURE: 44548500 -753.271 -258.186 -89.2317 -83.7185 -773.021 46.4986 57.6603 288.344 527.374 PRESSAVG: 44548500 62.6877 -48.8833 27.7099 -48.8833 -68.1253 53.0867 27.7099 53.0867 -4.98463 GPRESSAVG: 44548500 62.5256 -48.3267 26.6656 -49.1238 -66.5117 52.7063 27.9298 53.4377 -4.21362 TIMING: 44548500 CPU: 54372.8, 0.00936552/step Wall: 54372.8, 0.00936552/step, 14.1823 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44548500 1926.2025 10400.9498 6779.2879 84.8777 -81491.4085 505.1208 0.0000 0.0000 24242.6938 -37552.2760 308.0793 -61794.9698 -37375.8359 308.7142 -349.9734 -332.9725 350371.9508 -3.4741 -2.7332 PRESSURE: 44549000 137.052 -214.95 380.651 -214.95 -19.4719 -170.224 380.651 -170.224 14.1976 GPRESSURE: 44549000 117.998 -144.829 204.463 -94.9936 26.4054 35.9918 387.408 -307.201 -0.0696765 PRESSAVG: 44549000 39.1153 -35.4924 21.9516 -35.4924 -43.0488 43.0754 21.9516 43.0754 9.69122 GPRESSAVG: 44549000 39.6814 -34.2868 21.8665 -36.6705 -44.8778 43.9447 21.7714 44.6153 8.76842 TIMING: 44549000 CPU: 54377.4, 0.00930159/step Wall: 54377.4, 0.00930159/step, 14.0842 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44549000 1859.2456 10349.7477 6805.5973 88.9960 -81448.8503 581.7638 0.0000 0.0000 24228.0858 -37535.4142 307.8937 -61763.5000 -37348.5520 307.9221 43.9260 48.1113 349292.1926 1.9193 1.1907 PRESSURE: 44549500 -131.303 -384.896 58.9447 -384.896 -144.604 -219.958 58.9447 -219.958 505.362 GPRESSURE: 44549500 -82.7201 -347.493 2.25943 -494.756 -124.326 -232.795 82.0529 -361.035 532.486 PRESSAVG: 44549500 60.9854 3.40248 -92.5308 3.40248 -40.8748 -1.94047 -92.5308 -1.94047 4.9054 GPRESSAVG: 44549500 61.8378 3.35025 -91.242 2.59355 -39.1381 -2.28067 -92.8738 -1.10382 6.58494 TIMING: 44549500 CPU: 54382.1, 0.0092615/step Wall: 54382.1, 0.0092615/step, 14.0222 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44549500 1882.7119 10529.0828 6817.5756 103.9043 -81655.3134 748.2983 0.0000 0.0000 24199.4072 -37374.3334 307.5292 -61573.7406 -37200.2167 308.5508 76.4850 108.4801 349913.3783 8.3387 9.7615 LDB: ============= START OF LOAD BALANCING ============== 54386.4 LDB: ============== END OF LOAD BALANCING =============== 54386.4 LDB: =============== DONE WITH MIGRATION ================ 54386.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54386.8 LDB: Largest compute 1084 load 0.040659 is 12.4% of average load 0.328703 LDB: Average compute 0.011207 is 3.4% of average load 0.328703 LDB: TIME 54386.8 LOAD: AVG 0.328703 MAX 0.35495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54386.8 LOAD: AVG 0.328703 MAX 0.35495 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54386.8 LOAD: AVG 0.328703 MAX 0.346131 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54386.8 LDB: =============== DONE WITH MIGRATION ================ 54386.8 Info: useSync: 1 useProxySync: 0 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 181.817 59.2397 -118.29 59.2397 317.933 234.24 -118.29 234.24 -197.444 GPRESSURE: 44550000 248.792 -70.0195 78.0241 -82.0306 210.659 161.142 -159.622 -36.0124 -113.52 PRESSAVG: 44550000 6.20347 -18.6008 -17.627 -18.6008 -16.6151 16.0004 -17.627 16.0004 18.4449 GPRESSAVG: 44550000 5.1833 -20.6298 -17.3419 -17.2754 -16.6035 15.7777 -17.8032 16.1484 18.5409 TIMING: 44550000 CPU: 54386.7, 0.00932875/step Wall: 54386.7, 0.00932874/step, 14.1227 hours remaining, 3913.921875 MB of memory 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 1868.2509 10492.3117 6862.0521 108.3066 -81859.9031 875.5792 0.0000 0.0000 24159.6512 -37493.7513 307.0240 -61653.4025 -37324.8393 307.1702 100.7687 115.3103 350210.2609 2.6778 2.3736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44550000 PRESSURE: 44550500 870.834 -395.36 -39.8842 -395.36 116.867 60.3758 -39.8842 60.3758 470.112 GPRESSURE: 44550500 934.442 -106.599 -63.9578 -361.732 148.405 275.994 -275.8 165.865 443.846 PRESSAVG: 44550500 38.4378 -53.6693 8.75973 -53.6693 -104.015 4.81167 8.75973 4.81167 -3.59634 GPRESSAVG: 44550500 37.7529 -52.0536 8.44508 -53.1988 -104.359 5.6007 6.73669 6.47446 -2.17973 TIMING: 44550500 CPU: 54391.4, 0.00925838/step Wall: 54391.4, 0.00925838/step, 14.0149 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44550500 1901.8816 10647.7021 6840.1353 87.6974 -81711.6736 804.6105 0.0000 0.0000 24225.6586 -37203.9880 307.8628 -61429.6466 -37025.2972 309.5755 485.9378 508.8974 349564.8829 -23.0578 -22.9285 PRESSURE: 44551000 206.138 113.586 -89.9569 113.586 -155.19 104.682 -89.9569 104.682 89.9116 GPRESSURE: 44551000 244.47 52.3575 -88.1583 163.681 -86.6281 -0.96653 -198.31 250.715 62.7586 PRESSAVG: 44551000 14.5394 -57.6925 33.3083 -57.6925 -46.7381 10.1896 33.3083 10.1896 5.71004 GPRESSAVG: 44551000 14.2617 -59.3435 34.0179 -58.2745 -44.3747 10.7258 34.9522 9.09493 4.57249 TIMING: 44551000 CPU: 54396, 0.0092327/step Wall: 54396, 0.00923271/step, 13.9747 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44551000 1960.8604 10545.8387 6858.6267 93.1239 -81841.4192 753.2375 0.0000 0.0000 24385.1259 -37244.6062 309.8894 -61629.7321 -37071.4434 310.3860 46.9531 73.5335 349367.5070 -8.8296 -8.5135 LDB: ============= START OF LOAD BALANCING ============== 54401.2 LDB: ============== END OF LOAD BALANCING =============== 54401.2 LDB: =============== DONE WITH MIGRATION ================ 54401.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54401.6 LDB: Largest compute 3083 load 0.043097 is 13.1% of average load 0.328934 LDB: Average compute 0.011217 is 3.4% of average load 0.328934 LDB: TIME 54401.6 LOAD: AVG 0.328934 MAX 0.359576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54401.6 LOAD: AVG 0.328934 MAX 0.359576 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54401.6 LOAD: AVG 0.328934 MAX 0.346657 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54401.6 LDB: =============== DONE WITH MIGRATION ================ 54401.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44551500 -52.264 -249.348 126.284 -249.348 -778.521 -151 126.284 -151 -183.675 GPRESSURE: 44551500 2.52056 -79.7615 26.8838 -188.7 -696.641 -20.0704 41.598 -32.5044 -158.446 PRESSAVG: 44551500 24.9722 36.7544 42.8045 36.7544 -7.41566 5.41438 42.8045 5.41438 46.9014 GPRESSAVG: 44551500 26.889 37.2787 43.8789 36.8451 -6.39837 8.24071 43.7941 5.14763 45.8602 TIMING: 44551500 CPU: 54400.6, 0.00930181/step Wall: 54400.6, 0.00930181/step, 14.078 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44551500 1912.4220 10408.9819 6823.5255 82.1384 -81326.3035 490.0868 0.0000 0.0000 24337.9839 -37271.1650 309.2903 -61609.1488 -37090.7786 310.2233 -338.1532 -284.1890 350112.1296 21.4860 22.1169 PRESSURE: 44552000 180.967 -214.382 56.2352 -214.382 -240.597 155.658 56.2352 155.658 58.29 GPRESSURE: 44552000 234.266 -322.516 13.7385 -221.353 -227.285 289.1 -153.018 195.703 71.3738 PRESSAVG: 44552000 19.733 -43.655 11.8073 -43.655 -24.8914 9.64773 11.8073 9.64773 8.66681 GPRESSAVG: 44552000 21.1028 -45.1978 10.3518 -42.3349 -25.9956 10.2381 11.1994 9.3863 10.1417 TIMING: 44552000 CPU: 54405.2, 0.00921805/step Wall: 54405.2, 0.00921805/step, 13.95 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44552000 1911.6230 10459.8299 6816.4693 92.2159 -81468.3053 644.7413 0.0000 0.0000 24502.0095 -37041.4164 311.3747 -61543.4259 -36859.4637 310.0347 -0.4465 26.1184 349298.5624 1.1695 1.7496 PRESSURE: 44552500 -261.346 -12.1104 -23.2946 -12.1104 62.5766 -267.023 -23.2946 -267.023 -450.411 GPRESSURE: 44552500 -124.855 91.6591 -17.8455 -90.0081 -77.0689 -90.5373 44.6327 -290.729 -386.643 PRESSAVG: 44552500 74.0955 1.69005 -1.51587 1.69005 -61.1153 -52.7791 -1.51587 -52.7791 -1.07337 GPRESSAVG: 44552500 73.988 2.64199 0.679444 0.0983996 -60.7528 -52.9986 -1.25042 -53.1946 -3.11558 TIMING: 44552500 CPU: 54409.9, 0.00926036/step Wall: 54409.9, 0.00926036/step, 14.0127 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44552500 1950.4856 10508.8114 6847.1545 97.4101 -81434.2925 510.4710 0.0000 0.0000 24488.8583 -37031.1015 311.2076 -61519.9599 -36850.2451 310.4852 -216.3935 -196.1889 350822.8740 3.9690 3.3732 LDB: ============= START OF LOAD BALANCING ============== 54416 LDB: ============== END OF LOAD BALANCING =============== 54416 LDB: =============== DONE WITH MIGRATION ================ 54416 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54416.4 LDB: Largest compute 3083 load 0.043888 is 13.3% of average load 0.330605 LDB: Average compute 0.011246 is 3.4% of average load 0.330605 LDB: TIME 54416.4 LOAD: AVG 0.330605 MAX 0.356583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54416.4 LOAD: AVG 0.330605 MAX 0.356583 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54416.4 LOAD: AVG 0.330605 MAX 0.348189 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54416.4 LDB: =============== DONE WITH MIGRATION ================ 54416.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44553000 -399.57 -1.86582 299.894 -1.86582 -170.545 -235.104 299.894 -235.104 -375.415 GPRESSURE: 44553000 -419.954 -13.0238 130.057 19.6363 -161.763 -300.407 91.5182 -272.048 -359.268 PRESSAVG: 44553000 -0.000203035 -7.48563 -17.2688 -7.48563 19.3653 -48.4515 -17.2688 -48.4515 -22.9214 GPRESSAVG: 44553000 1.93118 -6.30324 -18.7024 -6.91657 19.6549 -48.4884 -19.1629 -47.7531 -25.0842 TIMING: 44553000 CPU: 54414.5, 0.00929424/step Wall: 54414.5, 0.00929425/step, 14.0627 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44553000 1877.3202 10401.7698 6889.9177 84.0714 -81190.9554 372.1426 0.0000 0.0000 24401.9695 -37163.7642 310.1034 -61565.7337 -36988.3869 310.2185 -315.1766 -313.6615 351035.1831 -1.1855 -1.1660 PRESSURE: 44553500 -282.438 21.623 34.0968 21.623 591.88 101.003 34.0968 101.003 149.037 GPRESSURE: 44553500 -196.366 -29.8085 13.9074 99.1974 649.031 208.943 7.15656 115.475 82.4268 PRESSAVG: 44553500 9.63349 37.7174 1.63752 37.7174 11.6243 -22.9085 1.63752 -22.9085 -26.6752 GPRESSAVG: 44553500 8.54867 36.5345 1.35954 37.357 11.8952 -25.1151 2.73505 -23.8122 -28.5576 TIMING: 44553500 CPU: 54419.1, 0.00922032/step Wall: 54419.1, 0.00922032/step, 13.9496 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44553500 1893.8983 10446.8818 6789.0458 88.0926 -81550.9948 782.4911 0.0000 0.0000 24506.9417 -37043.6436 311.4374 -61550.5852 -36860.9685 310.4282 152.8260 178.3639 351111.9685 -1.8058 -2.7046 PRESSURE: 44554000 -106.262 -91.3329 -62.5011 -91.3329 437.916 56.5188 -62.5011 56.5188 -461.777 GPRESSURE: 44554000 18.2967 124.332 15.1736 -53.7965 386.636 133.301 -103.058 59.0903 -485.572 PRESSAVG: 44554000 3.00636 101.162 57.527 101.162 0.886639 61.4831 57.527 61.4831 11.1692 GPRESSAVG: 44554000 3.07254 101.894 57.6883 100.061 1.15565 60.7833 57.2351 62.5418 12.2949 TIMING: 44554000 CPU: 54423.7, 0.009239/step Wall: 54423.7, 0.009239/step, 13.9766 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44554000 1922.9985 10563.7642 6834.9475 98.3291 -81391.6139 514.9233 0.0000 0.0000 24385.1284 -37071.5229 309.8894 -61456.6513 -36890.5289 310.4522 -43.3746 -26.8798 348900.0425 5.0207 5.5077 PRESSURE: 44554500 54.2944 -37.7884 -243.376 -37.7884 -114.216 -90.5001 -243.376 -90.5001 346.654 GPRESSURE: 44554500 82.0408 19.6649 -183.459 -190.504 -117.512 -66.7774 -263.265 -252.683 354.041 PRESSAVG: 44554500 30.2389 -9.87701 -2.7415 -9.87701 -14.5134 37.342 -2.7415 37.342 -5.19784 GPRESSAVG: 44554500 29.9907 -10.8366 -3.69066 -11.9979 -15.234 38.3593 -4.40477 36.7542 -4.48703 TIMING: 44554500 CPU: 54428.4, 0.00928594/step Wall: 54428.4, 0.00928594/step, 14.0463 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44554500 1884.0148 10466.2564 6774.6207 100.9315 -81536.0174 487.9762 0.0000 0.0000 24565.7591 -37256.4587 312.1849 -61822.2178 -37085.3479 310.5041 95.5776 106.1898 349658.3850 3.5092 3.4232 LDB: ============= START OF LOAD BALANCING ============== 54430.8 LDB: ============== END OF LOAD BALANCING =============== 54430.8 LDB: =============== DONE WITH MIGRATION ================ 54430.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54431.2 LDB: Largest compute 3083 load 0.044771 is 13.6% of average load 0.328071 LDB: Average compute 0.011216 is 3.4% of average load 0.328071 LDB: TIME 54431.2 LOAD: AVG 0.328071 MAX 0.357109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54431.2 LOAD: AVG 0.328071 MAX 0.357109 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54431.2 LOAD: AVG 0.328071 MAX 0.345746 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54431.2 LDB: =============== DONE WITH MIGRATION ================ 54431.2 Info: useSync: 1 useProxySync: 0 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 173.717 60.6337 133.96 60.6337 431.069 232.545 133.96 232.545 525.91 GPRESSURE: 44555000 198.382 48.6839 170.504 -137.036 427.757 216.783 70.3562 183.218 469.085 PRESSAVG: 44555000 -1.19159 22.3388 5.23591 22.3388 -5.79513 11.9475 5.23591 11.9475 4.26271 GPRESSAVG: 44555000 -1.80266 22.0707 5.12303 21.4908 -6.13385 11.819 6.43404 11.5797 5.16594 TIMING: 44555000 CPU: 54433.1, 0.00935592/step Wall: 54433.1, 0.00935592/step, 14.1508 hours remaining, 3913.921875 MB of memory 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 1922.3708 10402.0967 6860.4639 89.7214 -81871.6034 807.0937 0.0000 0.0000 24244.4513 -37545.4055 308.1016 -61789.8568 -37369.3011 309.5702 376.8984 365.0747 349151.6574 -0.9080 -0.9235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44555000 PRESSURE: 44555500 52.4107 -10.7459 65.0535 -10.7459 2.40771 -131.256 65.0535 -131.256 -887.268 GPRESSURE: 44555500 -11.9097 124.651 122.617 -121.185 84.9021 -255.755 271.755 -37.7185 -932.284 PRESSAVG: 44555500 10.2539 16.9171 8.85927 16.9171 -29.6444 -12.41 8.85927 -12.41 6.92966 GPRESSAVG: 44555500 7.99801 17.519 9.12751 15.8983 -29.4434 -12.2043 7.74055 -10.4766 6.35354 TIMING: 44555500 CPU: 54437.7, 0.0092367/step Wall: 54437.7, 0.0092367/step, 13.9692 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44555500 1892.5418 10443.7450 6849.1701 85.6040 -81607.6045 660.9241 0.0000 0.0000 24333.2335 -37342.3860 309.2299 -61675.6194 -37168.6681 309.0134 -277.4833 -286.4305 350463.1667 -4.1536 -5.0306 PRESSURE: 44556000 79.1919 36.6619 121.196 36.6619 -903.332 144.793 121.196 144.793 -373.263 GPRESSURE: 44556000 -110.38 127.607 26.9722 79.2555 -785.996 199.976 136.446 174.643 -276.665 PRESSAVG: 44556000 -11.5868 -11.2738 9.65017 -11.2738 22.7589 30.4457 9.65017 30.4457 -14.3473 GPRESSAVG: 44556000 -10.3403 -10.4515 9.63952 -10.8553 21.7935 30.5741 6.56203 31.398 -14.0607 TIMING: 44556000 CPU: 54442.3, 0.00921478/step Wall: 54442.3, 0.00921478/step, 13.9348 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44556000 1893.5806 10517.5549 6797.6005 82.0519 -81346.7206 441.8895 0.0000 0.0000 24290.5026 -37323.5406 308.6869 -61614.0433 -37152.2051 308.7403 -399.1344 -391.0134 351076.8957 -1.0584 -0.8692 LDB: ============= START OF LOAD BALANCING ============== 54445.7 LDB: ============== END OF LOAD BALANCING =============== 54445.7 LDB: =============== DONE WITH MIGRATION ================ 54445.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54446 LDB: Largest compute 3084 load 0.045281 is 13.8% of average load 0.328761 LDB: Average compute 0.011212 is 3.4% of average load 0.328761 LDB: TIME 54446.1 LOAD: AVG 0.328761 MAX 0.355217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54446.1 LOAD: AVG 0.328761 MAX 0.355217 PROXIES: TOTAL 1087 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54446.1 LOAD: AVG 0.328761 MAX 0.346555 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54446.1 LDB: =============== DONE WITH MIGRATION ================ 54446.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44556500 -26.4969 -116.541 114.527 -116.541 247.209 451.975 114.527 451.975 -206.769 GPRESSURE: 44556500 -240.137 -14.2438 34.6954 -151.682 411.147 385.783 11.2834 105.77 -76.4394 PRESSAVG: 44556500 100.283 -16.1858 -34.7844 -16.1858 -65.4868 31.8274 -34.7844 31.8274 -5.7886 GPRESSAVG: 44556500 99.1268 -16.5862 -34.3886 -15.1325 -65.6435 32.6261 -34.3396 27.3183 -3.71673 TIMING: 44556500 CPU: 54446.9, 0.00932708/step Wall: 54446.9, 0.00932708/step, 14.1033 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44556500 1905.2639 10441.0949 6818.2548 96.8976 -81555.7952 552.9969 0.0000 0.0000 24320.2859 -37421.0013 309.0654 -61741.2872 -37232.5131 310.0503 4.6477 31.5235 350001.9563 9.6691 9.9222 PRESSURE: 44557000 115.653 69.6503 89.739 69.6503 264.41 -29.5212 89.739 -29.5212 -8.64894 GPRESSURE: 44557000 189.466 109.824 70.2294 72.4129 306.208 176.4 -3.86563 -302.062 -91.1692 PRESSAVG: 44557000 30.5016 -9.16603 53.0707 -9.16603 -7.86954 -21.1173 53.0707 -21.1173 -2.84874 GPRESSAVG: 44557000 30.4468 -7.01964 53.2896 -7.09258 -6.95487 -21.3376 54.401 -21.5451 -1.51922 TIMING: 44557000 CPU: 54451.6, 0.00928142/step Wall: 54451.6, 0.00928142/step, 14.033 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44557000 1902.2427 10313.7381 6845.3465 91.9762 -81236.5275 547.4103 0.0000 0.0000 24292.2384 -37243.5753 308.7089 -61535.8137 -37068.9690 309.3123 123.8048 134.8350 349568.7809 6.5945 7.3243 PRESSURE: 44557500 -287.371 -251.176 218.782 -251.176 -61.0446 39.5639 218.782 39.5639 -375.201 GPRESSURE: 44557500 -269.754 -250.088 203.791 -267.743 -103.68 -10.23 55.5268 128.857 -288.513 PRESSAVG: 44557500 -9.8826 -8.28647 49.0758 -8.28647 -3.42466 27.1096 49.0758 27.1096 -12.217 GPRESSAVG: 44557500 -9.36162 -9.67424 48.2294 -7.30314 -4.20642 26.1213 49.6332 29.6437 -13.4891 TIMING: 44557500 CPU: 54456.2, 0.00925312/step Wall: 54456.2, 0.00925312/step, 13.9889 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44557500 1871.4234 10389.3500 6855.6256 97.8300 -81046.7352 255.8599 0.0000 0.0000 24412.5204 -37164.1260 310.2375 -61576.6463 -36990.9361 309.5473 -241.2055 -220.6491 350304.3627 -8.5081 -9.0191 LDB: ============= START OF LOAD BALANCING ============== 54460.5 LDB: ============== END OF LOAD BALANCING =============== 54460.5 LDB: =============== DONE WITH MIGRATION ================ 54460.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54460.9 LDB: Largest compute 3083 load 0.045593 is 13.8% of average load 0.329350 LDB: Average compute 0.011257 is 3.4% of average load 0.329350 LDB: TIME 54460.9 LOAD: AVG 0.32935 MAX 0.352654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54460.9 LOAD: AVG 0.32935 MAX 0.352654 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54460.9 LOAD: AVG 0.32935 MAX 0.34691 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54460.9 LDB: =============== DONE WITH MIGRATION ================ 54460.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44558000 275.493 -54.0644 130.711 -54.0644 441.31 237.602 130.711 237.602 -443.329 GPRESSURE: 44558000 286.26 -26.1994 244.091 -482.337 466.431 28.7946 -31.1567 448.899 -339.035 PRESSAVG: 44558000 33.6151 -43.1566 61.2934 -43.1566 -22.3209 7.38182 61.2934 7.38182 1.83969 GPRESSAVG: 44558000 31.3213 -41.6462 60.7208 -45.6049 -22.8394 6.84586 61.9771 5.36279 2.00466 TIMING: 44558000 CPU: 54460.9, 0.00930839/step Wall: 54460.9, 0.00930839/step, 14.0712 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44558000 1910.4994 10430.2230 6828.4567 86.0946 -81410.3723 515.6553 0.0000 0.0000 24474.8171 -37164.6262 311.0292 -61639.4433 -36986.7165 309.8563 91.1581 137.8852 348009.0135 4.3780 3.4955 PRESSURE: 44558500 -189.913 82.8973 -328.272 82.8973 11.688 311.195 -328.272 311.195 158.871 GPRESSURE: 44558500 -181.302 9.47564 -229.52 -9.91506 -57.6834 204.535 -179.916 130.092 291.588 PRESSAVG: 44558500 -9.1216 13.0439 8.39782 13.0439 22.1037 -33.5948 8.39782 -33.5948 4.54418 GPRESSAVG: 44558500 -7.34178 13.3557 7.66712 15.5481 22.3401 -35.7489 10.0764 -31.9692 3.89992 TIMING: 44558500 CPU: 54465.5, 0.00925626/step Wall: 54465.5, 0.00925626/step, 13.9911 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44558500 1945.8046 10561.4428 6816.4166 71.8546 -81583.1981 622.2258 0.0000 0.0000 24424.4623 -37140.9914 310.3892 -61565.4537 -36970.4021 309.3231 -6.4511 17.5341 349402.7187 5.8421 6.2994 PRESSURE: 44559000 -304.629 3.24524 -150.87 3.24524 -583.144 -158.023 -150.87 -158.023 90.5175 GPRESSURE: 44559000 -337.894 123.761 -18.3783 -45.4985 -582.978 -154.3 -114.677 -173.003 169.243 PRESSAVG: 44559000 -40.5518 40.124 45.0773 40.124 64.0049 -34.0079 45.0773 -34.0079 5.88798 GPRESSAVG: 44559000 -40.1427 39.2713 47.3056 39.2575 62.4211 -36.2166 45.3616 -35.0627 5.95179 TIMING: 44559000 CPU: 54470.1, 0.00928045/step Wall: 54470.1, 0.00928045/step, 14.0264 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44559000 1899.8916 10478.0233 6838.8516 83.6950 -81442.5501 662.6778 0.0000 0.0000 24401.4857 -37077.9252 310.0973 -61479.4109 -36897.6252 311.4308 -265.7518 -250.5433 352057.1171 9.7804 9.4101 LDB: ============= START OF LOAD BALANCING ============== 54475.4 LDB: ============== END OF LOAD BALANCING =============== 54475.4 LDB: =============== DONE WITH MIGRATION ================ 54475.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54475.7 LDB: Largest compute 454 load 0.044477 is 13.5% of average load 0.329062 LDB: Average compute 0.011251 is 3.4% of average load 0.329062 LDB: TIME 54475.7 LOAD: AVG 0.329062 MAX 0.358106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54475.7 LOAD: AVG 0.329062 MAX 0.358106 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54475.7 LOAD: AVG 0.329062 MAX 0.346752 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54475.7 LDB: =============== DONE WITH MIGRATION ================ 54475.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44559500 -31.5015 300.596 -133.201 300.596 199.295 -188.355 -133.201 -188.355 -849.905 GPRESSURE: 44559500 -108.917 337.616 -233.906 433.526 312.798 -135.243 47.6692 -260.517 -834.962 PRESSAVG: 44559500 -20.2806 1.02089 38.2176 1.02089 82.3208 -31.4248 38.2176 -31.4248 -4.34503 GPRESSAVG: 44559500 -20.4732 0.211688 37.9116 0.243685 83.8097 -31.4485 38.2674 -30.6276 -3.70751 TIMING: 44559500 CPU: 54474.8, 0.00926191/step Wall: 54474.8, 0.0092619/step, 13.9971 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44559500 1975.0405 10515.3159 6786.5946 90.3637 -81428.1257 633.0572 0.0000 0.0000 24470.7577 -36956.9962 310.9776 -61427.7538 -36779.0740 310.9804 -227.3706 -210.3604 351004.3442 19.2317 19.8763 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 -131.999 -45.5396 -312.135 -45.5396 288.188 34.8883 -312.135 34.8883 -258.565 GPRESSURE: 44560000 -127.625 -92.8304 -339.445 -97.5212 360.657 56.3721 -195.05 66.469 -245.91 PRESSAVG: 44560000 -14.6701 -10.0532 2.08793 -10.0532 28.5609 63.0559 2.08793 63.0559 15.1707 GPRESSAVG: 44560000 -15.6742 -9.46277 3.09399 -9.8269 28.6165 64.7361 0.0151751 61.5821 15.3881 TIMING: 44560000 CPU: 54479.4, 0.0092588/step Wall: 54479.4, 0.00925881/step, 13.9911 hours remaining, 3913.921875 MB of memory 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 1862.4344 10367.2109 6802.1427 89.4820 -81617.3431 764.7393 0.0000 0.0000 24495.3961 -37235.9377 311.2907 -61731.3338 -37062.1483 310.7639 -34.1253 -4.2929 350557.6733 9.6872 9.4434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44560000 PRESSURE: 44560500 83.7936 -396.371 73.2171 -396.371 200.193 234.971 73.2171 234.971 288.562 GPRESSURE: 44560500 96.8896 -422.964 99.5137 -339.337 233.842 195.191 -26.7852 105.815 320.85 PRESSAVG: 44560500 -34.2912 -21.5694 7.37088 -21.5694 25.9371 42.5949 7.37088 42.5949 -31.6582 GPRESSAVG: 44560500 -34.2877 -21.9206 7.48004 -20.4858 25.8407 42.1153 8.63747 41.3563 -31.8053 TIMING: 44560500 CPU: 54484, 0.00923228/step Wall: 54484, 0.00923228/step, 13.9497 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44560500 1876.8734 10458.2609 6788.7932 92.6646 -81427.4472 611.4781 0.0000 0.0000 24293.2638 -37306.1131 308.7220 -61599.3770 -37130.5613 308.7997 190.8494 217.1939 350244.9376 -13.3374 -13.4174 LDB: ============= START OF LOAD BALANCING ============== 54490.2 LDB: ============== END OF LOAD BALANCING =============== 54490.2 LDB: =============== DONE WITH MIGRATION ================ 54490.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54490.5 LDB: Largest compute 3084 load 0.043338 is 13.2% of average load 0.329314 LDB: Average compute 0.011238 is 3.4% of average load 0.329314 LDB: TIME 54490.5 LOAD: AVG 0.329314 MAX 0.348398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54490.5 LOAD: AVG 0.329314 MAX 0.348398 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54490.5 LOAD: AVG 0.329314 MAX 0.346818 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54490.5 LDB: =============== DONE WITH MIGRATION ================ 54490.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44561000 -154.203 -72.4552 -56.3977 -72.4552 32.2832 64.2996 -56.3977 64.2996 -189.441 GPRESSURE: 44561000 4.62163 -125.533 106.197 -43.8421 40.6006 131.357 -67.0108 49.1397 -216.873 PRESSAVG: 44561000 -16.2586 7.92302 93.5768 7.92302 2.24619 6.76467 93.5768 6.76467 -6.86994 GPRESSAVG: 44561000 -15.457 6.98911 94.1704 8.21115 4.06856 5.43037 94.4787 6.94857 -7.98555 TIMING: 44561000 CPU: 54488.6, 0.00925558/step Wall: 54488.6, 0.00925558/step, 13.9836 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44561000 1942.4998 10510.7306 6810.9873 93.1762 -81190.1685 471.0433 0.0000 0.0000 24331.2217 -37030.5095 309.2043 -61361.7312 -36850.9438 309.2734 -103.7867 -57.2170 349592.3275 -6.9608 -6.4580 PRESSURE: 44561500 131.503 165.145 -163.439 165.145 69.4043 -159.876 -163.439 -159.876 -599.375 GPRESSURE: 44561500 67.2564 166.232 -304.274 285.13 66.6438 -242.6 -26.8927 -264.829 -489.249 PRESSAVG: 44561500 22.8013 5.8419 43.6409 5.8419 36.9713 -34.887 43.6409 -34.887 -41.1859 GPRESSAVG: 44561500 23.6253 5.28988 42.6248 4.75409 36.8827 -33.9183 43.324 -35.4304 -39.7526 TIMING: 44561500 CPU: 54493.3, 0.00925698/step Wall: 54493.3, 0.00925698/step, 13.9845 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44561500 1955.3664 10506.2939 6813.2197 102.0927 -81241.2796 460.2643 0.0000 0.0000 24434.3890 -36969.6536 310.5154 -61404.0426 -36805.0480 311.3217 -132.8226 -118.4497 350734.2113 6.1956 6.9184 PRESSURE: 44562000 -157.247 144.265 -138.145 144.265 190.936 38.8288 -138.145 38.8288 -346.369 GPRESSURE: 44562000 -130.339 50.6024 39.7435 256.35 120.594 38.1725 -38.6992 -0.981428 -244.984 PRESSAVG: 44562000 27.9785 55.7109 15.4241 55.7109 -29.6501 61.6792 15.4241 61.6792 26.9196 GPRESSAVG: 44562000 29.154 56.4872 14.696 54.0415 -29.3552 62.704 14.2565 62.5127 27.7725 TIMING: 44562000 CPU: 54497.9, 0.00930879/step Wall: 54497.9, 0.00930879/step, 14.0615 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44562000 1936.7916 10382.4301 6865.5936 98.0483 -81304.4891 613.8815 0.0000 0.0000 24326.7088 -37081.0351 309.1470 -61407.7439 -36903.2203 310.3159 -104.2268 -84.9095 350001.8186 8.4160 9.1904 PRESSURE: 44562500 -112.282 222.337 -409.578 222.337 -570.613 527.566 -409.578 527.566 -205.998 GPRESSURE: 44562500 -180.935 128.466 -533.916 231.476 -343.174 578.527 -489.418 675.791 -265.762 PRESSAVG: 44562500 -21.6288 63.4584 19.8798 63.4584 92.6309 21.9833 19.8798 21.9833 -2.86793 GPRESSAVG: 44562500 -21.5066 64.0869 19.087 63.6163 92.9404 21.4374 20.6259 23.1529 -3.9239 TIMING: 44562500 CPU: 54502.6, 0.00929675/step Wall: 54502.6, 0.00929675/step, 14.042 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44562500 1935.9265 10427.1067 6820.1283 87.1122 -81323.4017 495.1583 0.0000 0.0000 24448.6922 -37109.2774 310.6972 -61557.9696 -36943.7440 309.6754 -296.2977 -263.2904 348991.4039 22.7114 22.5033 LDB: ============= START OF LOAD BALANCING ============== 54505 LDB: ============== END OF LOAD BALANCING =============== 54505 LDB: =============== DONE WITH MIGRATION ================ 54505 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54505.4 LDB: Largest compute 3083 load 0.046678 is 14.2% of average load 0.329744 LDB: Average compute 0.011259 is 3.4% of average load 0.329744 LDB: TIME 54505.4 LOAD: AVG 0.329744 MAX 0.353134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54505.4 LOAD: AVG 0.329744 MAX 0.353134 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54505.4 LOAD: AVG 0.329744 MAX 0.347055 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54505.4 LDB: =============== DONE WITH MIGRATION ================ 54505.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44563000 92.4069 -11.7122 -7.99723 -11.7122 -166.939 44.2977 -7.99723 44.2977 184.878 GPRESSURE: 44563000 108.618 11.1156 8.541 40.0848 -196.999 130.599 -116.142 198.446 222.193 PRESSAVG: 44563000 56.5403 33.2781 14.2638 33.2781 -3.96902 27.3456 14.2638 27.3456 37.0618 GPRESSAVG: 44563000 56.8986 31.5574 17.6849 30.8412 -4.27003 28.8687 15.1368 25.8224 35.8497 TIMING: 44563000 CPU: 54507.2, 0.00932675/step Wall: 54507.2, 0.00932675/step, 14.086 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44563000 1949.3414 10421.8463 6860.6330 74.3484 -81241.6044 307.2441 0.0000 0.0000 24483.6700 -37144.5212 311.1417 -61628.1912 -36964.4699 309.9948 36.7822 44.6037 349015.6374 29.8777 29.4928 PRESSURE: 44563500 -386.179 -29.1875 58.7275 -29.1875 -538.543 -152.214 58.7275 -152.214 136.857 GPRESSURE: 44563500 -469.567 40.9723 -21.0248 -73.2949 -373.281 -167.353 99.4313 -332.34 106.476 PRESSAVG: 44563500 16.9119 21.9928 57.4888 21.9928 34.3382 -48.4418 57.4888 -48.4418 1.26652 GPRESSAVG: 44563500 16.9473 22.9748 55.8009 22.6373 34.6216 -49.8478 56.414 -48.2136 3.13287 TIMING: 44563500 CPU: 54511.9, 0.00929047/step Wall: 54511.9, 0.00929047/step, 14.0299 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44563500 1886.5783 10627.8708 6884.8664 85.9656 -81386.5741 539.2432 0.0000 0.0000 24411.2115 -36950.8383 310.2209 -61362.0498 -36775.3828 310.2002 -262.6220 -245.4575 350702.7648 17.5055 18.2339 PRESSURE: 44564000 -498.373 -307.155 -332.835 -307.155 -435.291 -334.633 -332.835 -334.633 -267.702 GPRESSURE: 44564000 -398.329 -270.644 -108.76 -326.485 -298.555 -330.335 29.5072 -253.046 -401.039 PRESSAVG: 44564000 -39.9996 13.3687 6.03882 13.3687 0.847883 -15.0141 6.03882 -15.0141 -7.89785 GPRESSAVG: 44564000 -40.8051 9.02463 7.56362 15.1519 2.76286 -14.9851 5.42725 -13.9244 -7.40524 TIMING: 44564000 CPU: 54516.5, 0.00929131/step Wall: 54516.5, 0.00929131/step, 14.0299 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44564000 1927.7004 10373.6871 6801.5188 92.9769 -81098.1822 580.5958 0.0000 0.0000 24529.0509 -36792.6521 311.7184 -61321.7031 -36613.1541 311.4630 -400.4553 -365.9741 351004.0423 -15.6832 -15.1491 LDB: ============= START OF LOAD BALANCING ============== 54519.9 LDB: ============== END OF LOAD BALANCING =============== 54519.9 LDB: =============== DONE WITH MIGRATION ================ 54519.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54520.3 LDB: Largest compute 282 load 0.041860 is 12.7% of average load 0.329146 LDB: Average compute 0.011218 is 3.4% of average load 0.329146 LDB: TIME 54520.3 LOAD: AVG 0.329146 MAX 0.353411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54520.3 LOAD: AVG 0.329146 MAX 0.353411 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54520.3 LOAD: AVG 0.329146 MAX 0.347013 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54520.3 LDB: =============== DONE WITH MIGRATION ================ 54520.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44564500 -435.241 222.244 -220.639 222.244 267.424 -327.212 -220.639 -327.212 -317.447 GPRESSURE: 44564500 -377.864 91.1766 -249.417 252.493 279.194 -309.174 -194.611 -476.185 -279.3 PRESSAVG: 44564500 -50.8778 3.325 -5.44159 3.325 48.7049 30.0958 -5.44159 30.0958 9.8976 GPRESSAVG: 44564500 -51.2772 3.84564 -4.60551 3.063 51.1224 29.0319 -4.21694 29.8791 10.8448 TIMING: 44564500 CPU: 54521.2, 0.00928069/step Wall: 54521.2, 0.00928069/step, 14.0126 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44564500 1873.4241 10389.5717 6822.1348 93.7502 -81455.4536 807.0043 0.0000 0.0000 24655.0843 -36814.4843 313.3200 -61469.5686 -36635.3048 311.8789 -161.7547 -125.9900 350341.6011 2.5749 3.5633 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 -589.155 181.039 233.18 181.039 391.266 -111.75 233.18 -111.75 -134.421 GPRESSURE: 44565000 -502.073 168.041 270.895 52.4267 324.662 -301.627 83.8995 -133.749 -50.015 PRESSAVG: 44565000 31.0173 -14.4368 7.0106 -14.4368 12.9425 -70.8851 7.0106 -70.8851 11.5766 GPRESSAVG: 44565000 31.2363 -14.4404 7.37379 -16.121 12.2774 -70.767 7.04782 -71.0282 11.518 TIMING: 44565000 CPU: 54525.8, 0.00923543/step Wall: 54525.8, 0.00923543/step, 13.9429 hours remaining, 3913.921875 MB of memory 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 1914.9614 10490.7812 6836.5298 94.4734 -81238.6519 600.7634 0.0000 0.0000 24488.2268 -36812.9158 311.1996 -61301.1426 -36624.6174 310.8814 -110.7698 -75.8085 351393.6299 18.5122 18.3439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44565000 PRESSURE: 44565500 354.064 40.4726 39.9049 40.4726 11.214 -59.1462 39.9049 -59.1462 248.426 GPRESSURE: 44565500 602.811 40.9382 -4.46101 -20.9823 -47.2836 -63.6146 -43.2632 54.902 89.9324 PRESSAVG: 44565500 -36.3936 8.29251 23.763 8.29251 29.7579 -0.873972 23.763 -0.873972 2.67929 GPRESSAVG: 44565500 -36.975 9.84863 26.1414 8.05849 29.5068 0.583905 23.9958 -2.488 1.79189 TIMING: 44565500 CPU: 54530.4, 0.00921452/step Wall: 54530.4, 0.00921452/step, 13.9101 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44565500 1894.8725 10469.0491 6854.7539 82.4452 -81287.7360 581.3183 0.0000 0.0000 24492.0226 -36913.2744 311.2478 -61405.2970 -36734.8053 311.0317 204.5680 215.1533 349654.2487 -1.3188 -1.8921 LDB: ============= START OF LOAD BALANCING ============== 54534.7 LDB: ============== END OF LOAD BALANCING =============== 54534.7 LDB: =============== DONE WITH MIGRATION ================ 54534.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54535.1 LDB: Largest compute 3084 load 0.044326 is 13.5% of average load 0.328452 LDB: Average compute 0.011237 is 3.4% of average load 0.328452 LDB: TIME 54535.1 LOAD: AVG 0.328452 MAX 0.356081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54535.1 LOAD: AVG 0.328452 MAX 0.356081 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54535.1 LOAD: AVG 0.328452 MAX 0.346247 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54535.1 LDB: =============== DONE WITH MIGRATION ================ 54535.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44566000 216.106 125.399 15.8143 125.399 182.626 102.338 15.8143 102.338 -337.088 GPRESSURE: 44566000 280.87 3.44073 -106.948 212.292 136.929 69.2444 173.367 129.973 -325.587 PRESSAVG: 44566000 4.85503 42.8219 -22.791 42.8219 18.5616 -11.6729 -22.791 -11.6729 -36.5255 GPRESSAVG: 44566000 4.85898 42.253 -23.3906 44.4655 18.5558 -14.4352 -22.8267 -12.5586 -36.5984 TIMING: 44566000 CPU: 54535, 0.00924096/step Wall: 54535, 0.00924096/step, 13.9487 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44566000 1947.9855 10335.9922 6884.5842 99.8129 -81521.0628 731.7062 0.0000 0.0000 24363.0876 -37157.8941 309.6093 -61520.9817 -36986.6984 310.4014 20.5479 30.7374 350813.1799 -4.3696 -4.3946 PRESSURE: 44566500 85.0788 264.729 -25.8983 264.729 133.839 -266.195 -25.8983 -266.195 540.843 GPRESSURE: 44566500 96.9894 139.274 -55.4154 170.196 196.546 -243.27 -25.3861 -215.079 573.011 PRESSAVG: 44566500 26.817 30.6768 12.2371 30.6768 -4.36429 44.5685 12.2371 44.5685 26.201 GPRESSAVG: 44566500 25.9665 30.6654 12.3269 30.8643 -5.56318 45.8502 13.59 45.6401 26.7262 TIMING: 44566500 CPU: 54539.6, 0.00925101/step Wall: 54539.6, 0.00925101/step, 13.9626 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44566500 1867.8926 10538.7748 6796.6596 93.9134 -81773.1600 764.7642 0.0000 0.0000 24607.7944 -37103.3609 312.7191 -61711.1553 -36924.1464 309.4693 253.2535 288.8489 349566.8363 16.2179 15.7098 PRESSURE: 44567000 -218.315 70.3305 -249.232 70.3305 -749.944 -202.906 -249.232 -202.906 -232.426 GPRESSURE: 44567000 -248.463 82.2712 -291.449 5.93323 -572.079 -245.804 -277.93 -181.67 -278.276 PRESSAVG: 44567000 -16.1089 8.45379 -26.394 8.45379 31.813 6.49231 -26.394 6.49231 33.8666 GPRESSAVG: 44567000 -15.7978 10.1765 -27.0491 6.24268 31.2599 4.94843 -26.4782 9.2762 31.8813 TIMING: 44567000 CPU: 54544.3, 0.0092375/step Wall: 54544.3, 0.0092375/step, 13.9409 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44567000 1861.6478 10462.8190 6791.1450 86.5664 -81429.2505 521.9709 0.0000 0.0000 24583.0009 -37122.1005 312.4040 -61705.1014 -36946.9341 309.8479 -400.2284 -366.2729 351785.9419 16.5236 15.7811 LDB: ============= START OF LOAD BALANCING ============== 54549.5 LDB: ============== END OF LOAD BALANCING =============== 54549.5 LDB: =============== DONE WITH MIGRATION ================ 54549.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54549.9 LDB: Largest compute 3083 load 0.041853 is 12.7% of average load 0.328522 LDB: Average compute 0.011212 is 3.4% of average load 0.328522 LDB: TIME 54549.9 LOAD: AVG 0.328522 MAX 0.357998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54549.9 LOAD: AVG 0.328522 MAX 0.357998 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54549.9 LOAD: AVG 0.328522 MAX 0.34639 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54549.9 LDB: =============== DONE WITH MIGRATION ================ 54549.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44567500 -197.193 -94.7042 -19.3588 -94.7042 5.93445 35.9592 -19.3588 35.9592 -21.9792 GPRESSURE: 44567500 76.0814 -227.312 -85.2723 -27.6511 -165.994 44.5235 131.361 -166.474 -65.362 PRESSAVG: 44567500 6.47654 52.7121 13.4426 52.7121 -15.7073 -18.4043 13.4426 -18.4043 -2.45024 GPRESSAVG: 44567500 7.18525 53.9428 13.5938 51.0626 -15.4023 -16.7544 15.0392 -18.5517 -2.81472 TIMING: 44567500 CPU: 54548.9, 0.00931556/step Wall: 54548.9, 0.00931556/step, 14.0574 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44567500 1872.6379 10388.6511 6815.3157 83.6430 -81487.1515 774.7000 0.0000 0.0000 24397.1515 -37155.0522 310.0422 -61552.2038 -36982.5440 309.2353 -71.0792 -51.7583 350701.6627 -3.8937 -3.6772 PRESSURE: 44568000 617.115 -61.2873 29.9626 -61.2873 528.667 -271.927 29.9626 -271.927 613.057 GPRESSURE: 44568000 678.534 -79.7557 88.1668 -25.5125 489.366 -279.242 180.154 -184.971 615.599 PRESSAVG: 44568000 17.544 26.6187 -26.2659 26.6187 -13.6316 6.65662 -26.2659 6.65662 4.14134 GPRESSAVG: 44568000 17.2549 23.9306 -27.4888 27.7517 -13.3366 8.00513 -27.7116 3.9787 4.37137 TIMING: 44568000 CPU: 54553.5, 0.00926566/step Wall: 54553.5, 0.00926566/step, 13.9809 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44568000 1877.6631 10386.6667 6786.2123 94.6775 -81252.8670 642.8089 0.0000 0.0000 24340.5319 -37124.3067 309.3226 -61464.8386 -36953.2542 309.5934 586.2796 594.4994 350442.5049 2.6846 2.7632 PRESSURE: 44568500 -285.392 242.154 202.178 242.154 510.174 24.2125 202.178 24.2125 228.588 GPRESSURE: 44568500 -195.068 213.627 276.773 240.09 447.673 59.231 159.351 -43.1654 259.753 PRESSAVG: 44568500 -15.0829 86.2769 -10.4845 86.2769 32.8498 -26.1991 -10.4845 -26.1991 -16.3436 GPRESSAVG: 44568500 -15.1658 86.773 -11.8318 86.9902 31.8857 -26.7739 -9.34447 -26.4681 -15.4461 TIMING: 44568500 CPU: 54558.2, 0.00927456/step Wall: 54558.2, 0.00927456/step, 13.993 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44568500 1944.7274 10414.1880 6768.1899 81.1071 -81330.6936 599.7199 0.0000 0.0000 24367.0680 -37155.6934 309.6599 -61522.7614 -36968.3468 310.4120 151.1234 170.7860 349112.6633 0.4744 0.4246 LDB: ============= START OF LOAD BALANCING ============== 54564.4 LDB: ============== END OF LOAD BALANCING =============== 54564.4 LDB: =============== DONE WITH MIGRATION ================ 54564.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54564.7 LDB: Largest compute 454 load 0.042559 is 12.9% of average load 0.328904 LDB: Average compute 0.011235 is 3.4% of average load 0.328904 LDB: TIME 54564.7 LOAD: AVG 0.328904 MAX 0.355867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54564.7 LOAD: AVG 0.328904 MAX 0.355867 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54564.7 LOAD: AVG 0.328904 MAX 0.346281 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54564.7 LDB: =============== DONE WITH MIGRATION ================ 54564.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44569000 177.341 229.794 226.782 229.794 159.178 -47.8605 226.782 -47.8605 -289.444 GPRESSURE: 44569000 342.035 211.267 209.752 272.459 110.432 -6.31769 223.614 -43.0128 -357.325 PRESSAVG: 44569000 -67.348 -18.8629 -49.8405 -18.8629 79.1643 -25.4824 -49.8405 -25.4824 24.0423 GPRESSAVG: 44569000 -70.6369 -17.5964 -50.3743 -19.0614 79.6154 -26.6547 -49.4115 -25.0529 24.4399 TIMING: 44569000 CPU: 54562.8, 0.00929105/step Wall: 54562.8, 0.00929105/step, 14.0166 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44569000 1886.8479 10453.5250 6836.2447 100.9015 -81197.6734 264.5592 0.0000 0.0000 24443.2448 -37212.3504 310.6279 -61655.5952 -37032.1733 310.3770 15.6918 31.7138 348761.6959 11.9529 11.1394 PRESSURE: 44569500 -628.32 -151.583 142.576 -151.583 412.088 82.6339 142.576 82.6339 280.968 GPRESSURE: 44569500 -613.234 -38.2552 -9.87223 -12.1594 458.487 119.488 138.116 -134.026 243.467 PRESSAVG: 44569500 20.1718 -5.05082 -8.97592 -5.05082 -65.773 2.68351 -8.97592 2.68351 -21.6647 GPRESSAVG: 44569500 20.1832 -4.9595 -8.43209 -4.81935 -67.2143 3.23716 -9.92513 0.0999212 -22.832 TIMING: 44569500 CPU: 54567.4, 0.00919061/step Wall: 54567.4, 0.00919061/step, 13.8638 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44569500 1933.6607 10573.4975 6783.4280 118.3760 -81478.3757 596.6629 0.0000 0.0000 24438.8701 -37033.8805 310.5723 -61472.7506 -36859.6647 311.0728 21.5789 29.5732 349905.4168 -22.4219 -23.2877 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 310.196 -32.4132 -316.865 -32.4132 185.346 34.0984 -316.865 34.0984 -194.916 GPRESSURE: 44570000 435.146 139.656 -291.892 15.8173 121.55 56.9957 -340.451 100.729 -204.367 PRESSAVG: 44570000 -2.26667 82.1924 -36.8888 82.1924 -5.49862 -0.469779 -36.8888 -0.469779 4.59236 GPRESSAVG: 44570000 -2.23201 83.2709 -34.8821 82.7826 -6.10432 -1.29078 -35.8658 -0.461411 1.8005 TIMING: 44570000 CPU: 54572.1, 0.00927467/step Wall: 54572.1, 0.00927467/step, 13.9893 hours remaining, 3913.921875 MB of memory 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 1931.4531 10455.5707 6794.1118 96.8302 -81309.7088 591.9050 0.0000 0.0000 24226.8449 -37212.9931 307.8779 -61439.8380 -37034.4545 309.4913 100.2088 117.4428 349451.3528 -1.0576 -2.1786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44570000 PRESSURE: 44570500 -95.1641 36.7004 160.003 36.7004 114.167 -22.6885 160.003 -22.6885 21.1195 GPRESSURE: 44570500 -76.6917 3.014 195.242 46.149 185.821 121.879 234.724 113.969 58.9504 PRESSAVG: 44570500 -16.6595 16.6911 14.7615 16.6911 -5.03578 -3.79159 14.7615 -3.79159 17.5891 GPRESSAVG: 44570500 -16.8919 15.5634 14.594 18.577 -3.93403 -2.3553 13.7748 -3.45627 17.2389 TIMING: 44570500 CPU: 54576.7, 0.00926578/step Wall: 54576.7, 0.00926578/step, 13.9746 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44570500 1904.1250 10358.7155 6854.0672 85.1052 -81455.1496 580.9185 0.0000 0.0000 24475.4572 -37196.7611 311.0373 -61672.2183 -37014.6867 309.7978 13.3740 56.0265 350113.8947 -1.3687 -1.1957 LDB: ============= START OF LOAD BALANCING ============== 54579.2 LDB: ============== END OF LOAD BALANCING =============== 54579.2 LDB: =============== DONE WITH MIGRATION ================ 54579.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54579.5 LDB: Largest compute 3254 load 0.040212 is 12.2% of average load 0.328949 LDB: Average compute 0.011245 is 3.4% of average load 0.328949 LDB: TIME 54579.5 LOAD: AVG 0.328949 MAX 0.353802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54579.5 LOAD: AVG 0.328949 MAX 0.353802 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54579.5 LOAD: AVG 0.328949 MAX 0.346634 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54579.5 LDB: =============== DONE WITH MIGRATION ================ 54579.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44571000 -261.809 6.19077 -156.891 6.19077 136.616 -284.251 -156.891 -284.251 586.007 GPRESSURE: 44571000 -188.26 -22.0753 -107.553 104.762 146.433 -393.084 -45.5917 -341.874 550.653 PRESSAVG: 44571000 -23.7567 -49.342 -0.0867248 -49.342 101.432 0.127606 -0.0867248 0.127606 -24.8609 GPRESSAVG: 44571000 -24.4679 -50.5302 1.43397 -50.3628 100.552 0.660855 -1.69224 -1.34625 -24.4342 TIMING: 44571000 CPU: 54581.3, 0.0092863/step Wall: 54581.3, 0.0092863/step, 14.0043 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44571000 1881.3984 10419.1066 6820.0267 89.3460 -81384.8202 521.4752 0.0000 0.0000 24477.2417 -37176.2254 311.0600 -61653.4671 -36999.2388 310.6532 153.6045 169.6090 350274.2988 17.6047 17.2168 PRESSURE: 44571500 -150.114 -67.9804 -224.304 -67.9804 204.663 71.1787 -224.304 71.1787 62.5763 GPRESSURE: 44571500 -130.973 -98.1029 -136.496 -103.597 229.375 -22.8209 -281.828 174.322 159.087 PRESSAVG: 44571500 -113.341 18.3867 41.2162 18.3867 18.5661 3.9353 41.2162 3.9353 -9.28636 GPRESSAVG: 44571500 -114.518 18.3711 39.6665 18.8341 19.8784 4.34702 40.6387 4.32006 -11.845 TIMING: 44571500 CPU: 54585.9, 0.00921501/step Wall: 54585.9, 0.00921501/step, 13.8955 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44571500 1958.0819 10492.0236 6831.9058 87.1430 -81436.5934 619.0457 0.0000 0.0000 24504.4752 -36943.9181 311.4061 -61448.3933 -36763.2689 310.9658 39.0415 85.8298 349601.0784 -34.6870 -35.4949 PRESSURE: 44572000 -387.274 232.291 414.996 232.291 -121.564 132.383 414.996 132.383 177.594 GPRESSURE: 44572000 -237.977 198.99 348.734 274.18 -218.044 50.3948 434.559 54.9834 183.457 PRESSAVG: 44572000 13.5636 -18.5342 2.66982 -18.5342 2.10657 98.5831 2.66982 98.5831 19.7363 GPRESSAVG: 44572000 12.4725 -20.734 1.95464 -21.0782 1.44414 98.7549 2.41268 98.5512 20.5763 TIMING: 44572000 CPU: 54590.6, 0.00928185/step Wall: 54590.6, 0.00928185/step, 13.995 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44572000 1961.4365 10500.1298 6832.5156 90.0713 -81180.7819 498.8466 0.0000 0.0000 24483.8559 -36813.9262 311.1440 -61297.7821 -36644.0059 312.1101 -110.4148 -90.8546 350886.5405 11.8022 11.4977 LDB: ============= START OF LOAD BALANCING ============== 54594 LDB: ============== END OF LOAD BALANCING =============== 54594 LDB: =============== DONE WITH MIGRATION ================ 54594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54594.3 LDB: Largest compute 3084 load 0.041990 is 12.8% of average load 0.327678 LDB: Average compute 0.011198 is 3.4% of average load 0.327678 LDB: TIME 54594.3 LOAD: AVG 0.327678 MAX 0.352651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54594.3 LOAD: AVG 0.327678 MAX 0.352651 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54594.3 LOAD: AVG 0.327678 MAX 0.345495 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54594.3 LDB: =============== DONE WITH MIGRATION ================ 54594.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44572500 -884.319 -358.233 -281.334 -358.233 -216.364 110.468 -281.334 110.468 344.626 GPRESSURE: 44572500 -811.183 -325.635 -202.432 -196.87 56.8697 43.9485 -84.2101 78.9521 69.1285 PRESSAVG: 44572500 -31.1349 43.2962 54.6085 43.2962 -0.156979 5.59521 54.6085 5.59521 -7.91243 GPRESSAVG: 44572500 -32.5907 42.1693 54.5219 43.0054 0.948888 5.46541 55.8812 7.41304 -8.95589 TIMING: 44572500 CPU: 54595.2, 0.00924982/step Wall: 54595.2, 0.00924982/step, 13.9454 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44572500 1893.9549 10484.9493 6786.2936 88.5146 -81230.6329 586.1781 0.0000 0.0000 24640.8445 -36749.8979 313.1391 -61390.7424 -36569.1866 312.2411 -252.0191 -228.3950 351239.6792 -13.0681 -13.5326 PRESSURE: 44573000 -140.182 -142.703 207.407 -142.703 -162.554 -87.2667 207.407 -87.2667 897.925 GPRESSURE: 44573000 -194.494 -194.94 227.814 57.5973 31.8713 -147.48 92.2403 -97.4767 854.213 PRESSAVG: 44573000 -70.7939 -0.723637 -23.9563 -0.723637 39.5257 58.2066 -23.9563 58.2066 6.8445 GPRESSAVG: 44573000 -71.6818 -0.512252 -26.2092 2.20142 38.3521 59.1846 -23.319 57.6629 7.16405 TIMING: 44573000 CPU: 54599.9, 0.00930755/step Wall: 54599.9, 0.00930754/step, 14.0311 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44573000 1928.8287 10392.7508 6825.7130 95.5081 -81451.8685 772.2790 0.0000 0.0000 24691.6161 -36745.1728 313.7843 -61436.7889 -36564.4611 312.3331 198.3962 230.5299 350492.8386 -8.1412 -8.7219 PRESSURE: 44573500 185.877 275.927 285.201 275.927 536.477 228.599 285.201 228.599 543.863 GPRESSURE: 44573500 175.968 363.685 153.767 390.325 614.376 248.502 301.03 106.867 555.88 PRESSAVG: 44573500 -50.9695 -10.8971 25.9144 -10.8971 33.5424 35.738 25.9144 35.738 -14.6061 GPRESSAVG: 44573500 -51.2642 -9.96871 26.8572 -11.1004 31.0612 35.8393 26.9249 35.813 -13.6857 TIMING: 44573500 CPU: 54604.5, 0.00925305/step Wall: 54604.5, 0.00925305/step, 13.9477 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44573500 1854.2391 10360.7079 6824.0426 93.2611 -81549.1677 867.3695 0.0000 0.0000 24315.5548 -37233.9926 309.0052 -61549.5474 -37054.1374 310.7531 422.0724 448.7412 350084.5911 -10.6777 -11.2962 LDB: ============= START OF LOAD BALANCING ============== 54608.8 LDB: ============== END OF LOAD BALANCING =============== 54608.8 LDB: =============== DONE WITH MIGRATION ================ 54608.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54609.2 LDB: Largest compute 590 load 0.043710 is 13.3% of average load 0.327797 LDB: Average compute 0.011204 is 3.4% of average load 0.327797 LDB: TIME 54609.2 LOAD: AVG 0.327797 MAX 0.36151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54609.2 LOAD: AVG 0.327797 MAX 0.36151 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54609.2 LOAD: AVG 0.327797 MAX 0.345523 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54609.2 LDB: =============== DONE WITH MIGRATION ================ 54609.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44574000 210.197 -182.117 -14.8836 -182.117 351.207 -191.189 -14.8836 -191.189 357.909 GPRESSURE: 44574000 333.127 -77.7477 0.287409 -246.094 204.723 -214.115 43.9746 -112.386 457.071 PRESSAVG: 44574000 26.6876 42.5796 24.669 42.5796 -4.9465 -37.7301 24.669 -37.7301 7.91016 GPRESSAVG: 44574000 24.8108 40.3202 25.2885 42.6282 -4.18176 -36.9062 23.8381 -37.5319 7.45894 TIMING: 44574000 CPU: 54609.1, 0.00928573/step Wall: 54609.1, 0.00928573/step, 13.9957 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44574000 1923.9196 10456.6049 6816.9726 78.9670 -81841.8445 919.8901 0.0000 0.0000 24209.0260 -37436.4642 307.6515 -61645.4902 -37255.2056 308.6112 306.4376 331.6405 350376.5543 9.8838 9.3627 PRESSURE: 44574500 155.824 126.135 -234.316 126.135 312.257 122.714 -234.316 122.714 191.338 GPRESSURE: 44574500 136.59 182.069 -279.245 145.966 338.748 198.542 -267.58 265.381 265.489 PRESSAVG: 44574500 16.2262 90.5316 -4.77067 90.5316 -46.4426 -35.1291 -4.77067 -35.1291 -2.17989 GPRESSAVG: 44574500 17.0031 93.8378 -4.82142 92.1551 -46.808 -35.4577 -3.63919 -32.4142 -4.73495 TIMING: 44574500 CPU: 54613.7, 0.00923037/step Wall: 54613.7, 0.00923037/step, 13.9109 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44574500 1904.9098 10428.3362 6820.8354 96.1711 -81763.1760 884.7210 0.0000 0.0000 24459.4471 -37168.7554 310.8338 -61628.2026 -36983.6644 309.1086 219.8062 246.9423 351027.6261 -10.7988 -11.5133 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 -166.046 172.002 398.3 172.002 106.104 190.091 398.3 190.091 -103.014 GPRESSURE: 44575000 -271.216 140.496 453.601 125.127 73.8405 36.7954 523.961 318.745 79.1769 PRESSAVG: 44575000 9.14799 37.2534 18.7353 37.2534 3.19041 -32.3418 18.7353 -32.3418 -25.6912 GPRESSAVG: 44575000 8.80988 35.4742 19.3844 37.609 3.49779 -34.4014 19.3849 -32.9169 -25.8353 TIMING: 44575000 CPU: 54618.4, 0.00926125/step Wall: 54618.4, 0.00926125/step, 13.9562 hours remaining, 3913.921875 MB of memory 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 1948.9209 10380.1569 6837.3944 92.4534 -81578.8319 731.3498 0.0000 0.0000 24430.1405 -37158.4161 310.4614 -61588.5567 -36977.6591 310.0270 -54.3189 -39.3994 349930.3701 -4.4509 -4.5092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44575000 LDB: ============= START OF LOAD BALANCING ============== 54623.6 LDB: ============== END OF LOAD BALANCING =============== 54623.6 LDB: =============== DONE WITH MIGRATION ================ 54623.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54624 LDB: Largest compute 1084 load 0.044307 is 13.5% of average load 0.328371 LDB: Average compute 0.011219 is 3.4% of average load 0.328371 LDB: TIME 54624 LOAD: AVG 0.328371 MAX 0.363787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54624 LOAD: AVG 0.328371 MAX 0.363787 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54624 LOAD: AVG 0.328371 MAX 0.346127 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54624 LDB: =============== DONE WITH MIGRATION ================ 54624 Info: useSync: 1 useProxySync: 0 PRESSURE: 44575500 -291.384 139.902 -261.898 139.902 145.107 -284.396 -261.898 -284.396 -572.783 GPRESSURE: 44575500 -144.91 31.1644 -139.624 136.917 215.595 -359.192 -279.984 -35.538 -673.038 PRESSAVG: 44575500 -10.5827 43.5457 -28.6422 43.5457 18.679 -44.4908 -28.6422 -44.4908 -14.0629 GPRESSAVG: 44575500 -9.88934 44.217 -26.937 44.2289 18.9294 -46.5092 -29.5765 -44.4188 -13.9945 TIMING: 44575500 CPU: 54623, 0.00929556/step Wall: 54623, 0.00929556/step, 14.0066 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44575500 1939.9440 10447.4084 6863.9719 88.3806 -81348.7082 434.9247 0.0000 0.0000 24358.5966 -37215.4818 309.5522 -61574.0785 -37050.3851 310.1082 -239.6867 -200.7844 350913.3889 -1.9889 -1.6515 PRESSURE: 44576000 -130.977 35.3009 199.793 35.3009 415.461 96.2279 199.793 96.2279 -83.9625 GPRESSURE: 44576000 -136.857 35.8062 80.8591 38.703 461.712 67.9622 190.933 127.851 -52.0344 PRESSAVG: 44576000 14.2361 -19.7283 -22.1474 -19.7283 14.4932 14.4071 -22.1474 14.4071 -20.4256 GPRESSAVG: 44576000 13.658 -21.3197 -22.8423 -19.3296 15.7851 14.1051 -23.1347 14.5339 -20.111 TIMING: 44576000 CPU: 54627.6, 0.00923244/step Wall: 54627.6, 0.00923244/step, 13.9102 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44576000 1907.3644 10536.4931 6852.9550 88.9254 -81393.9414 676.1148 0.0000 0.0000 24391.5425 -36940.5462 309.9709 -61332.0887 -36772.5609 310.2454 66.8404 90.9400 350899.9592 2.7679 3.1107 PRESSURE: 44576500 -237.837 -35.1738 -354.109 -35.1738 319.163 393.924 -354.109 393.924 -452.114 GPRESSURE: 44576500 -236.387 3.06686 -351.517 -69.1263 312.826 247.162 -273.883 399.724 -407.353 PRESSAVG: 44576500 -44.0498 6.8497 59.006 6.8497 18.3482 79.5998 59.006 79.5998 -23.464 GPRESSAVG: 44576500 -43.7016 8.61056 57.7031 7.46328 17.9677 78.7876 60.2136 79.8096 -23.0296 TIMING: 44576500 CPU: 54632.3, 0.00928216/step Wall: 54632.3, 0.00928216/step, 13.9838 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44576500 1900.4186 10454.5373 6845.3533 83.5865 -81323.3646 383.2838 0.0000 0.0000 24327.6115 -37328.5736 309.1585 -61656.1851 -37144.5726 310.3225 -123.5961 -110.3047 349911.8292 -16.3885 -16.2545 LDB: ============= START OF LOAD BALANCING ============== 54638.5 LDB: ============== END OF LOAD BALANCING =============== 54638.5 LDB: =============== DONE WITH MIGRATION ================ 54638.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54638.8 LDB: Largest compute 454 load 0.043496 is 13.2% of average load 0.328870 LDB: Average compute 0.011247 is 3.4% of average load 0.328870 LDB: TIME 54638.9 LOAD: AVG 0.32887 MAX 0.357949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54638.9 LOAD: AVG 0.32887 MAX 0.357949 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54638.9 LOAD: AVG 0.32887 MAX 0.346582 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54638.9 LDB: =============== DONE WITH MIGRATION ================ 54638.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44577000 -2.57383 41.0555 33.921 41.0555 -830.551 -285.066 33.921 -285.066 -228.296 GPRESSURE: 44577000 56.1883 47.2909 50.1232 32.9841 -725.595 -270.376 26.4594 -172.591 -307.428 PRESSAVG: 44577000 -73.3709 17.4375 19.1786 17.4375 90.1304 55.6163 19.1786 55.6163 17.069 GPRESSAVG: 44577000 -72.7646 16.9132 17.499 15.6119 89.8376 54.9094 17.8223 55.719 14.6659 TIMING: 44577000 CPU: 54637, 0.00934787/step Wall: 54637, 0.00934787/step, 14.0815 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44577000 1913.7697 10287.0327 6831.4252 97.3446 -81379.5257 565.9830 0.0000 0.0000 24256.6564 -37427.3143 308.2567 -61683.9706 -37243.2434 309.6448 -353.8068 -325.6117 350787.1197 11.2762 10.5796 PRESSURE: 44577500 156.763 18.3039 223.153 18.3039 -116.194 43.02 223.153 43.02 -179.438 GPRESSURE: 44577500 141.608 -128.018 177.598 -34.1232 62.5935 15.7381 265.047 -162.046 -255.274 PRESSAVG: 44577500 -32.7111 79.743 20.8006 79.743 -12.7969 43.6041 20.8006 43.6041 10.298 GPRESSAVG: 44577500 -32.688 80.7104 21.2039 79.2426 -12.7128 44.3469 22.9901 43.8173 9.70144 TIMING: 44577500 CPU: 54641.5, 0.00917351/step Wall: 54641.5, 0.00917351/step, 13.8176 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44577500 1853.4446 10465.4040 6896.4240 90.2425 -81660.6722 640.8669 0.0000 0.0000 24328.3181 -37385.9720 309.1674 -61714.2901 -37210.2754 308.4344 -46.2900 -17.0242 349990.3394 -11.7367 -11.8998 PRESSURE: 44578000 -130.813 239.908 -39.7484 239.908 253.142 124.192 -39.7484 124.192 -401.699 GPRESSURE: 44578000 -93.5472 298.155 22.2485 316.092 223.169 129.934 5.14531 163.761 -275.806 PRESSAVG: 44578000 -8.14832 -25.3144 12.1858 -25.3144 16.5639 -67.3462 12.1858 -67.3462 7.45008 GPRESSAVG: 44578000 -7.236 -24.4946 13.2524 -25.6619 15.8587 -66.2011 12.4653 -65.992 9.3848 TIMING: 44578000 CPU: 54646.2, 0.00926965/step Wall: 54646.2, 0.00926965/step, 13.9611 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44578000 1888.4125 10567.4026 6842.0423 91.7509 -81683.3871 658.1119 0.0000 0.0000 24494.8719 -37140.7949 311.2840 -61635.6669 -36967.8480 310.0334 -93.1233 -48.7281 349590.5544 5.2885 6.0025 PRESSURE: 44578500 273.592 92.5276 70.6337 92.5276 -94.3195 51.9152 70.6337 51.9152 -489.849 GPRESSURE: 44578500 73.0894 34.5137 51.6884 -32.0973 199.733 -113.501 97.2712 251.857 -495.479 PRESSAVG: 44578500 0.75273 -31.602 62.2626 -31.602 -8.36334 69.4242 62.2626 69.4242 -7.48662 GPRESSAVG: 44578500 -1.39827 -33.5892 63.2174 -30.2265 -7.4168 70.1043 61.3732 67.8482 -9.39204 TIMING: 44578500 CPU: 54650.8, 0.00917444/step Wall: 54650.8, 0.00917444/step, 13.8164 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44578500 1894.9385 10427.7165 6868.3948 79.3709 -81518.7793 597.6196 0.0000 0.0000 24631.9681 -37018.7708 313.0263 -61650.7389 -36841.9768 309.8800 -103.5255 -74.2189 350894.6482 -5.0324 -6.0690 LDB: ============= START OF LOAD BALANCING ============== 54653.2 LDB: ============== END OF LOAD BALANCING =============== 54653.2 LDB: =============== DONE WITH MIGRATION ================ 54653.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54653.6 LDB: Largest compute 3084 load 0.044912 is 13.7% of average load 0.328537 LDB: Average compute 0.011203 is 3.4% of average load 0.328537 LDB: TIME 54653.6 LOAD: AVG 0.328537 MAX 0.354953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3913.92 MB LDB: TIME 54653.6 LOAD: AVG 0.328537 MAX 0.354953 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: TIME 54653.6 LOAD: AVG 0.328537 MAX 0.34636 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3913.92 MB LDB: ============== END OF LOAD BALANCING =============== 54653.6 LDB: =============== DONE WITH MIGRATION ================ 54653.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44579000 286.476 -56.8286 -225.133 -56.8286 585.375 117.8 -225.133 117.8 74.2316 GPRESSURE: 44579000 422.544 -41.7881 -283.837 57.5396 461.462 177.793 -122.298 -25.2822 29.555 PRESSAVG: 44579000 -9.65987 -15.8374 45.2038 -15.8374 19.9109 -11.413 45.2038 -11.413 1.74443 GPRESSAVG: 44579000 -10.852 -16.9313 44.6654 -14.9301 19.82 -11.1614 46.8435 -12.8617 3.21376 TIMING: 44579000 CPU: 54655.4, 0.00923182/step Wall: 54655.4, 0.00923182/step, 13.9016 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44579000 1926.4476 10408.5472 6837.3540 93.0559 -81386.5285 701.5700 0.0000 0.0000 24562.6710 -36856.8828 312.1456 -61419.5538 -36681.7477 310.4797 315.3610 304.5203 350969.2670 3.9985 4.0606 PRESSURE: 44579500 -587.18 -152.5 51.9728 -152.5 -173.841 113.973 51.9728 113.973 -587.295 GPRESSURE: 44579500 -518.664 -84.7826 -10.0968 -278.25 -360.081 100.366 210.841 67.8904 -427.523 PRESSAVG: 44579500 -59.9367 -2.71349 30.0599 -2.71349 63.6156 40.7917 30.0599 40.7917 -2.75021 GPRESSAVG: 44579500 -61.3856 -3.65007 29.4278 -3.92479 63.8451 39.5566 29.6174 41.59 -4.15037 TIMING: 44579500 CPU: 54660, 0.00921445/step Wall: 54660, 0.00921445/step, 13.8741 hours remaining, 3913.921875 MB of memory in use. ENERGY: 44579500 1930.2073 10392.1751 6867.2262 77.3178 -81337.7022 442.8601 0.0000 0.0000 24674.4828 -36953.4328 313.5665 -61627.9156 -36779.9789 310.8041 -449.4387 -435.4226 350609.6333 0.3096 -0.5636 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 -242.158 147.284 -109.053 147.284 598.799 214.711 -109.053 214.711 -92.7781 GPRESSURE: 44580000 -302.065 182.793 -56.8092 175.503 574.403 198.318 -190.961 350.892 91.4324 PRESSAVG: 44580000 -38.6656 2.74851 -36.1019 2.74851 50.1588 46.1056 -36.1019 46.1056 -5.7848 GPRESSAVG: 44580000 -39.1246 1.5284 -35.2293 1.49068 52.7822 47.3818 -35.7813 45.2141 -6.52071 TIMING: 44580000 CPU: 54664.6, 0.00927749/step Wall: 54664.6, 0.00927748/step, 13.9678 hours remaining, 3914.058594 MB of memory 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 1880.9707 10449.2884 6799.3896 95.7175 -81502.9973 581.9497 0.0000 0.0000 24432.7297 -37262.9516 310.4943 -61695.6813 -37089.3862 310.4221 87.9542 121.2569 349776.1993 1.9028 2.3790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44580000 LDB: ============= START OF LOAD BALANCING ============== 54668 LDB: ============== END OF LOAD BALANCING =============== 54668 LDB: =============== DONE WITH MIGRATION ================ 54668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54668.4 LDB: Largest compute 3083 load 0.040384 is 12.3% of average load 0.328164 LDB: Average compute 0.011225 is 3.4% of average load 0.328164 LDB: TIME 54668.4 LOAD: AVG 0.328164 MAX 0.356798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54668.4 LOAD: AVG 0.328164 MAX 0.356798 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54668.4 LOAD: AVG 0.328164 MAX 0.345778 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54668.4 LDB: =============== DONE WITH MIGRATION ================ 54668.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44580500 403.502 -198.191 253.203 -198.191 -158.152 310.66 253.203 310.66 -1052.05 GPRESSURE: 44580500 404.49 -60.8411 71.3403 -379.792 -94.3131 331.23 213.734 198.733 -1072.71 PRESSAVG: 44580500 -27.2423 -9.08495 -24.5879 -9.08495 101.474 -12.3733 -24.5879 -12.3733 23.4426 GPRESSAVG: 44580500 -26.5874 -8.41496 -26.2484 -10.3293 101.821 -13.6311 -23.6073 -11.8029 21.4934 TIMING: 44580500 CPU: 54669.3, 0.00924856/step Wall: 54669.3, 0.00924856/step, 13.9229 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44580500 1876.6783 10524.5128 6880.6855 93.8149 -81485.1089 531.9118 0.0000 0.0000 24285.0186 -37292.4871 308.6172 -61577.5056 -37117.6803 308.8514 -268.8985 -254.1775 351056.5410 32.5581 32.2424 PRESSURE: 44581000 45.8217 163.722 -14.2462 163.722 6.00736 440.768 -14.2462 440.768 -103.83 GPRESSURE: 44581000 -107.759 221.704 -97.2936 -128.552 162.877 399.174 -167.303 370.647 -30.0846 PRESSAVG: 44581000 -34.267 -15.9067 33.8119 -15.9067 37.5889 -10.6392 33.8119 -10.6392 -2.6378 GPRESSAVG: 44581000 -36.3978 -14.0079 35.2159 -15.6287 37.5779 -10.123 32.8911 -11.5892 -2.78644 TIMING: 44581000 CPU: 54673.9, 0.00925234/step Wall: 54673.9, 0.00925233/step, 13.9273 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44581000 1922.2425 10527.0120 6899.5900 90.1091 -81529.4234 562.1721 0.0000 0.0000 24385.1296 -37143.1680 309.8894 -61528.2977 -36964.5587 309.5110 -17.3336 8.3445 348449.4300 0.2280 -0.5354 PRESSURE: 44581500 -440.817 -209.868 164.133 -209.868 -26.1411 82.4086 164.133 82.4086 -527.557 GPRESSURE: 44581500 -355.305 -216.65 224.415 -80.0364 -96.0455 -26.9946 93.7131 79.9779 -506.143 PRESSAVG: 44581500 -75.0215 -33.6567 -40.2623 -33.6567 58.8502 -47.8731 -40.2623 -47.8731 -22.209 GPRESSAVG: 44581500 -72.7622 -34.6122 -40.132 -32.299 57.6317 -48.6861 -40.1788 -45.7135 -22.7892 TIMING: 44581500 CPU: 54678.5, 0.00921096/step Wall: 54678.5, 0.00921097/step, 13.8638 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44581500 1931.8850 10427.3376 6820.3445 89.1083 -81152.5768 568.9227 0.0000 0.0000 24420.7396 -36894.2391 310.3419 -61314.9787 -36718.2684 311.2607 -331.5051 -319.1648 351243.9747 -12.7935 -12.6399 LDB: ============= START OF LOAD BALANCING ============== 54682.8 LDB: ============== END OF LOAD BALANCING =============== 54682.8 LDB: =============== DONE WITH MIGRATION ================ 54682.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54683.2 LDB: Largest compute 166 load 0.041537 is 12.6% of average load 0.328457 LDB: Average compute 0.011213 is 3.4% of average load 0.328457 LDB: TIME 54683.2 LOAD: AVG 0.328457 MAX 0.359786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54683.2 LOAD: AVG 0.328457 MAX 0.359786 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54683.2 LOAD: AVG 0.328457 MAX 0.3461 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54683.2 LDB: =============== DONE WITH MIGRATION ================ 54683.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44582000 -228.451 -154.553 115.153 -154.553 -602.508 -221.253 115.153 -221.253 -238.469 GPRESSURE: 44582000 -217.024 -120.677 53.0245 -117.415 -553.586 -267.222 96.042 -235.307 -243.323 PRESSAVG: 44582000 65.0464 -45.5108 -37.5719 -45.5108 0.67058 76.4714 -37.5719 76.4714 -6.19684 GPRESSAVG: 44582000 64.0656 -43.7179 -37.4301 -44.3401 1.48509 76.5508 -38.8214 74.5515 -5.01332 TIMING: 44582000 CPU: 54683.1, 0.0092939/step Wall: 54683.1, 0.0092939/step, 13.9873 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44582000 1899.6624 10250.8346 6829.8907 107.4305 -81219.5253 448.9667 0.0000 0.0000 24453.4122 -37229.3281 310.7571 -61682.7404 -37043.9424 309.7028 -356.4761 -337.9779 350773.4489 19.8401 20.1791 PRESSURE: 44582500 180.903 -415.711 -104.368 -415.711 -464.919 370.991 -104.368 370.991 208.412 GPRESSURE: 44582500 115.919 -407.67 -18.7977 -457.893 -340.678 366.81 -107.217 367.047 208.64 PRESSAVG: 44582500 2.88751 -45.6585 62.4812 -45.6585 -5.45284 40.0201 62.4812 40.0201 23.7013 GPRESSAVG: 44582500 3.27049 -46.3288 62.5361 -43.6996 -6.01019 42.5628 62.94 40.0919 23.8024 TIMING: 44582500 CPU: 54687.7, 0.00920351/step Wall: 54687.7, 0.00920351/step, 13.85 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44582500 1908.9587 10499.5376 6851.7278 100.1782 -81201.7948 536.9970 0.0000 0.0000 24356.2411 -36948.1545 309.5223 -61304.3955 -36769.6978 310.1814 -25.2012 -5.3728 350433.2369 7.0453 7.0209 PRESSURE: 44583000 -191.196 -233.595 -152.746 -233.595 308.103 -203.527 -152.746 -203.527 310.594 GPRESSURE: 44583000 -273.86 -163.817 -122.24 -178.847 372.373 -323.836 -172.35 -236.71 377.253 PRESSAVG: 44583000 22.144 -71.4737 36.5659 -71.4737 -16.8022 -28.1214 36.5659 -28.1214 41.9656 GPRESSAVG: 44583000 20.6881 -71.713 35.0956 -72.6604 -18.0827 -30.894 36.4087 -27.8117 42.0019 TIMING: 44583000 CPU: 54692.3, 0.00915458/step Wall: 54692.3, 0.00915458/step, 13.7751 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44583000 1953.0347 10468.5656 6836.1311 88.6358 -81382.7232 573.4770 0.0000 0.0000 24583.3510 -36879.5280 312.4084 -61462.8790 -36693.7800 311.1492 142.5006 158.5884 350474.1694 15.7691 14.8691 LDB: ============= START OF LOAD BALANCING ============== 54697.6 LDB: ============== END OF LOAD BALANCING =============== 54697.6 LDB: =============== DONE WITH MIGRATION ================ 54697.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54697.9 LDB: Largest compute 3083 load 0.041561 is 12.6% of average load 0.328776 LDB: Average compute 0.011256 is 3.4% of average load 0.328776 LDB: TIME 54697.9 LOAD: AVG 0.328776 MAX 0.355733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54697.9 LOAD: AVG 0.328776 MAX 0.355733 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54697.9 LOAD: AVG 0.328776 MAX 0.345984 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54697.9 LDB: =============== DONE WITH MIGRATION ================ 54697.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44583500 439.723 -62.8475 -325.968 -62.8475 -99.2522 -119.256 -325.968 -119.256 -144.916 GPRESSURE: 44583500 257.825 127.312 -417.86 -92.8972 42.4933 -188.743 -310.101 -116.075 -22.7319 PRESSAVG: 44583500 -21.3799 -53.4253 -7.10373 -53.4253 31.634 26.5113 -7.10373 26.5113 -16.0793 GPRESSAVG: 44583500 -18.972 -53.6398 -6.9475 -52.0055 31.3311 26.5463 -8.22395 25.3469 -16.3974 TIMING: 44583500 CPU: 54697, 0.00929218/step Wall: 54697, 0.00929218/step, 13.9809 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44583500 1880.0505 10610.9135 6901.8489 100.9086 -81302.2289 574.2040 0.0000 0.0000 24401.7572 -36832.5462 310.1007 -61234.3034 -36661.0811 311.0799 65.1848 92.5288 349796.1452 -1.9417 -1.3461 PRESSURE: 44584000 -252.081 275.382 -35.8132 275.382 -107.076 207.247 -35.8132 207.247 172.783 GPRESSURE: 44584000 -326.619 164.365 -91.7226 169.856 -92.486 251.196 -103.774 114.321 212.305 PRESSAVG: 44584000 -14.8444 -20.264 -15.0208 -20.264 36.7945 -30.3633 -15.0208 -30.3633 -7.34351 GPRESSAVG: 44584000 -14.4401 -19.0459 -14.5915 -21.8118 37.3611 -29.7416 -14.276 -30.8847 -9.27115 TIMING: 44584000 CPU: 54701.5, 0.00917092/step Wall: 54701.5, 0.00917092/step, 13.7971 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44584000 1915.5741 10568.7983 6856.2706 92.8328 -81564.6199 723.0789 0.0000 0.0000 24427.0753 -36980.9899 310.4225 -61408.0652 -36806.6810 311.2591 -62.1248 -68.9333 350202.2077 4.8689 4.5499 PRESSURE: 44584500 -217.501 -646.043 -137.49 -646.043 -43.4332 62.095 -137.49 62.095 316.552 GPRESSURE: 44584500 -80.8942 -533.769 -121.064 -510.64 -83.7243 -53.2431 -204.701 25.2625 315.863 PRESSAVG: 44584500 8.93813 -10.4073 -7.77178 -10.4073 -43.2028 -3.64408 -7.77178 -3.64408 28.2326 GPRESSAVG: 44584500 8.47468 -11.5258 -7.14744 -7.59759 -44.1833 -4.28335 -7.05878 -2.65965 28.295 TIMING: 44584500 CPU: 54706.2, 0.00923952/step Wall: 54706.2, 0.00923952/step, 13.8991 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44584500 1961.7572 10576.2261 6886.5686 89.9808 -81682.5749 776.0250 0.0000 0.0000 24541.8817 -36850.1355 311.8814 -61392.0171 -36683.4090 311.3581 18.5392 50.4148 349429.0214 -2.0107 -2.4712 LDB: ============= START OF LOAD BALANCING ============== 54712.3 LDB: ============== END OF LOAD BALANCING =============== 54712.3 LDB: =============== DONE WITH MIGRATION ================ 54712.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54712.7 LDB: Largest compute 1316 load 0.040925 is 12.4% of average load 0.329218 LDB: Average compute 0.011236 is 3.4% of average load 0.329218 LDB: TIME 54712.7 LOAD: AVG 0.329218 MAX 0.351985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54712.7 LOAD: AVG 0.329218 MAX 0.351985 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54712.7 LOAD: AVG 0.329218 MAX 0.346617 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54712.7 LDB: =============== DONE WITH MIGRATION ================ 54712.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44585000 WRITING COORDINATES TO RESTART FILE AT STEP 44585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44585000 39.2429 -348.801 56.5962 -348.801 282.139 -273.529 56.5962 -273.529 -83.854 GPRESSURE: 44585000 -6.676 -529.831 9.19013 -363.687 339.388 -254.603 -60.13 -283.653 5.33984 PRESSAVG: 44585000 20.7898 -34.1313 64.49 -34.1313 -3.57502 -75.3484 64.49 -75.3484 -12.5387 GPRESSAVG: 44585000 20.077 -35.9095 64.3654 -34.3892 -2.90729 -76.9524 63.0633 -75.2632 -12.0408 TIMING: 44585000 CPU: 54710.8, 0.00923721/step Wall: 54710.8, 0.00923721/step, 13.8943 hours remaining, 3914.058594 MB of memory 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 1937.4791 10630.6499 6949.3470 86.2659 -81476.5584 628.3962 0.0000 0.0000 24589.3922 -36655.0281 312.4852 -61244.4203 -36476.4264 312.6624 79.1759 112.6841 348554.4532 1.5587 1.7097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44585000 PRESSURE: 44585500 342.638 -194.086 204.671 -194.086 163.284 420.848 204.671 420.848 -71.9558 GPRESSURE: 44585500 360.616 -57.1834 192.234 -383.558 212.231 315.249 145.393 254.159 -30.672 PRESSAVG: 44585500 7.8972 -37.491 69.6765 -37.491 -3.0408 -40.6473 69.6765 -40.6473 0.945995 GPRESSAVG: 44585500 9.72531 -36.4201 70.5537 -38.1443 -4.29912 -41.2642 71.7323 -41.1252 1.40009 TIMING: 44585500 CPU: 54715.4, 0.00922237/step Wall: 54715.4, 0.00922237/step, 13.8707 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44585500 1961.4168 10504.4902 6916.0666 85.9526 -81299.0555 714.6906 0.0000 0.0000 24580.2311 -36536.2076 312.3688 -61116.4387 -36354.9211 313.1197 144.6555 180.7248 351098.6260 1.9341 2.2754 PRESSURE: 44586000 -154.713 -75.0953 184.087 -75.0953 -93.0018 -278.579 184.087 -278.579 572.55 GPRESSURE: 44586000 -28.1904 -67.7212 96.116 -195.38 -78.8804 -128.06 232.633 -299.015 523.501 PRESSAVG: 44586000 -36.8968 11.1891 3.81236 11.1891 36.6429 -45.711 3.81236 -45.711 27.7837 GPRESSAVG: 44586000 -35.5091 9.82931 3.13812 8.87276 36.0924 -43.4375 3.3922 -44.4568 26.4357 TIMING: 44586000 CPU: 54720, 0.00927138/step Wall: 54720, 0.00927139/step, 13.9431 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44586000 1941.1064 10395.0717 6889.5033 95.9009 -81330.5210 612.9138 0.0000 0.0000 24494.2017 -36901.8231 311.2755 -61396.0249 -36715.2292 311.3303 108.2785 138.8100 351313.2146 9.1766 9.0064 PRESSURE: 44586500 -258.816 54.8902 -141.106 54.8902 -264.585 30.7751 -141.106 30.7751 -529.648 GPRESSURE: 44586500 -427.627 57.3781 -111.223 80.7661 -153.718 7.85355 -304.277 -51.8566 -435.039 PRESSAVG: 44586500 11.9434 -26.3978 35.2913 -26.3978 -0.202438 26.3939 35.2913 26.3939 44.0304 GPRESSAVG: 44586500 10.9192 -26.8694 34.8328 -26.806 -1.61538 24.8733 34.7742 24.9715 43.1313 TIMING: 44586500 CPU: 54724.6, 0.00920345/step Wall: 54724.6, 0.00920345/step, 13.8397 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44586500 1911.7562 10419.7712 6876.1177 95.2157 -81442.9269 637.5164 0.0000 0.0000 24463.3755 -37039.1742 310.8838 -61502.5498 -36859.7661 310.7433 -351.0162 -338.7944 350502.5918 18.5905 17.4784 LDB: ============= START OF LOAD BALANCING ============== 54727.1 LDB: ============== END OF LOAD BALANCING =============== 54727.1 LDB: =============== DONE WITH MIGRATION ================ 54727.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54727.5 LDB: Largest compute 3084 load 0.042251 is 12.9% of average load 0.327857 LDB: Average compute 0.011219 is 3.4% of average load 0.327857 LDB: TIME 54727.5 LOAD: AVG 0.327857 MAX 0.357894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54727.5 LOAD: AVG 0.327857 MAX 0.357894 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54727.5 LOAD: AVG 0.327857 MAX 0.345484 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54727.5 LDB: =============== DONE WITH MIGRATION ================ 54727.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44587000 139.503 -266.973 -113.944 -266.973 526.453 172.864 -113.944 172.864 661.639 GPRESSURE: 44587000 220.503 -148.23 21.4148 -293.281 342.576 190.495 -25.9747 -40.8014 783.802 PRESSAVG: 44587000 27.129 -12.1465 8.49385 -12.1465 8.23009 -1.38112 8.49385 -1.38112 -9.56131 GPRESSAVG: 44587000 28.656 -12.0532 9.13729 -9.87793 7.73464 -2.82487 7.99522 -0.445959 -9.00085 TIMING: 44587000 CPU: 54729.3, 0.00927965/step Wall: 54729.3, 0.00927965/step, 13.953 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44587000 1889.4896 10413.8360 6926.0212 82.8367 -81280.2885 599.0759 0.0000 0.0000 24486.5640 -36882.4651 311.1784 -61369.0291 -36702.4440 310.7040 442.5317 448.9602 350100.5488 8.5993 9.1299 PRESSURE: 44587500 69.3587 67.1995 3.19308 67.1995 -347.873 121.964 3.19308 121.964 147.719 GPRESSURE: 44587500 -0.951763 134.369 195.4 -22.0913 -339.254 38.8351 93.0127 5.42187 226.661 PRESSAVG: 44587500 -44.8819 -17.4386 2.41984 -17.4386 -11.2093 19.0034 2.41984 19.0034 23.2987 GPRESSAVG: 44587500 -45.8582 -18.8534 1.66925 -19.4305 -9.67453 19.6359 -0.989143 18.4245 23.6142 TIMING: 44587500 CPU: 54733.9, 0.009199/step Wall: 54733.9, 0.009199/step, 13.8304 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44587500 2004.4189 10521.1749 6825.9109 92.8600 -81378.5812 604.0079 0.0000 0.0000 24409.3340 -36920.8746 310.1970 -61330.2086 -36746.2531 311.5835 -43.5982 -37.8483 350160.4790 -10.9309 -10.6395 PRESSURE: 44588000 -97.7188 -224.473 145.653 -224.473 214.844 -309.33 145.653 -309.33 -102.771 GPRESSURE: 44588000 71.6332 -149.857 264.228 -225.894 118.419 -316.057 62.444 21.4946 -135.916 PRESSAVG: 44588000 -6.06452 0.853157 -16.6326 0.853157 50.2035 -44.291 -16.6326 -44.291 -0.737135 GPRESSAVG: 44588000 -6.32243 2.24929 -17.1784 -0.90487 49.9831 -42.9993 -16.8239 -43.5991 -0.830544 TIMING: 44588000 CPU: 54738.5, 0.00921391/step Wall: 54738.5, 0.00921391/step, 13.8516 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44588000 1904.8157 10353.2556 6863.1633 91.9614 -81591.7836 672.3070 0.0000 0.0000 24358.0817 -37348.1989 309.5457 -61706.2806 -37167.5178 310.5820 4.7850 18.0455 350774.0995 14.4673 14.2767 LDB: ============= START OF LOAD BALANCING ============== 54741.9 LDB: ============== END OF LOAD BALANCING =============== 54741.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54741.9 LDB: ============= START OF LOAD BALANCING ============== 54742.2 LDB: Largest compute 282 load 0.041016 is 12.5% of average load 0.327622 LDB: Average compute 0.011215 is 3.4% of average load 0.327622 LDB: TIME 54742.2 LOAD: AVG 0.327622 MAX 0.353517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54742.2 LOAD: AVG 0.327622 MAX 0.353517 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54742.2 LOAD: AVG 0.327622 MAX 0.344907 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54742.2 LDB: =============== DONE WITH MIGRATION ================ 54742.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44588500 -363.842 -169.159 -10.8208 -169.159 -98.3716 -158.337 -10.8208 -158.337 -294.003 GPRESSURE: 44588500 -374.626 -400.355 -77.6928 -201.188 -54.9097 -45.5368 -20.2899 -140.771 -269.605 PRESSAVG: 44588500 8.63415 -56.85 34.2954 -56.85 -18.1664 17.6446 34.2954 17.6446 16.1337 GPRESSAVG: 44588500 9.10259 -57.1562 34.2754 -56.7479 -17.9662 16.7556 35.3976 16.2143 14.3446 TIMING: 44588500 CPU: 54743.1, 0.00920431/step Wall: 54743.1, 0.00920431/step, 13.8359 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44588500 1908.6336 10464.7613 6833.5760 103.2933 -81431.0226 565.9910 0.0000 0.0000 24348.2903 -37206.4771 309.4212 -61554.7674 -37030.0903 309.6800 -252.0722 -233.0469 351899.1212 2.2005 1.8270 PRESSURE: 44589000 -667.833 143.102 -290.303 143.102 -264.383 81.0859 -290.303 81.0859 -163.506 GPRESSURE: 44589000 -520.953 111.735 -193.974 173.839 -245.553 98.5426 -151.352 278.597 -210.256 PRESSAVG: 44589000 -2.00228 -29.4171 -1.01043 -29.4171 13.952 70.5302 -1.01043 70.5302 -44.1003 GPRESSAVG: 44589000 -1.09802 -29.0857 -1.70164 -31.7348 17.4357 70.0633 -1.67602 71.287 -42.8615 TIMING: 44589000 CPU: 54747.7, 0.00921149/step Wall: 54747.7, 0.00921149/step, 13.8454 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44589000 1918.5095 10456.4703 6828.8589 75.2194 -81540.3303 613.6214 0.0000 0.0000 24612.9812 -37034.6697 312.7850 -61647.6509 -36854.5839 309.7849 -365.2408 -325.5873 350524.7935 -10.7169 -8.8413 PRESSURE: 44589500 -348.499 4.95373 277.972 4.95373 -230.626 143.415 277.972 143.415 226.903 GPRESSURE: 44589500 -255.689 182.203 332.448 -103.967 -223.973 239.063 201.869 133.381 233.267 PRESSAVG: 44589500 -26.7073 -5.98512 -65.0446 -5.98512 -23.7091 0.0631791 -65.0446 0.0631791 3.97647 GPRESSAVG: 44589500 -27.3119 -8.32018 -64.7329 -2.84921 -23.34 -0.964598 -64.8355 -1.20369 4.95541 TIMING: 44589500 CPU: 54752.3, 0.00919364/step Wall: 54752.3, 0.00919364/step, 13.8173 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44589500 1886.3825 10436.0857 6850.1752 87.1121 -81579.5493 723.5085 0.0000 0.0000 24274.4456 -37321.8397 308.4828 -61596.2853 -37140.5742 311.2298 -117.4075 -82.1319 350197.9491 -15.4800 -15.2322 LDB: ============= START OF LOAD BALANCING ============== 54756.6 LDB: ============== END OF LOAD BALANCING =============== 54756.6 LDB: =============== DONE WITH MIGRATION ================ 54756.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54756.9 LDB: Largest compute 3084 load 0.041837 is 12.7% of average load 0.328426 LDB: Average compute 0.011211 is 3.4% of average load 0.328426 LDB: TIME 54756.9 LOAD: AVG 0.328426 MAX 0.354301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54757 LOAD: AVG 0.328426 MAX 0.354301 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54757 LOAD: AVG 0.328426 MAX 0.346038 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54757 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54757 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 210.74 108.874 41.3207 108.874 48.0371 -160.904 41.3207 -160.904 -56.0529 GPRESSURE: 44590000 -19.8532 98.626 146.082 151.129 162.223 -51.5477 99.2654 -81.6894 22.6561 PRESSAVG: 44590000 23.6965 13.8507 10.609 13.8507 -2.91804 -12.7041 10.609 -12.7041 18.5957 GPRESSAVG: 44590000 22.4875 14.6025 8.08811 11.5905 -3.00281 -10.8795 10.695 -11.6314 16.6516 TIMING: 44590000 CPU: 54756.9, 0.0092567/step Wall: 54756.9, 0.0092567/step, 13.9108 hours remaining, 3914.058594 MB of memory 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 1925.1739 10437.6644 6925.8398 92.1193 -81672.0898 721.4236 0.0000 0.0000 24482.5809 -37087.2878 311.1278 -61569.8688 -36911.9033 310.4778 67.5746 55.0088 350380.1603 13.1247 12.0454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44590000 PRESSURE: 44590500 -286.258 -212.375 -194.025 -212.375 -225.263 93.3658 -194.025 93.3658 -104.335 GPRESSURE: 44590500 -125.118 -237.02 -212.81 -221.074 -302.562 123.952 -17.1757 4.13513 -93.0198 PRESSAVG: 44590500 76.0932 77.8957 -33.3148 77.8957 -55.3759 11.8782 -33.3148 11.8782 -11.3639 GPRESSAVG: 44590500 77.4494 78.7926 -33.712 78.7382 -53.4681 10.1022 -32.0299 12.0943 -12.9258 TIMING: 44590500 CPU: 54761.5, 0.00926629/step Wall: 54761.5, 0.00926628/step, 13.9239 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44590500 1921.9630 10501.4552 6804.2672 95.0316 -81547.6109 613.0520 0.0000 0.0000 24239.4393 -37372.4026 308.0379 -61611.8419 -37199.3782 309.7218 -205.2851 -173.5664 349751.8763 3.1178 3.6852 PRESSURE: 44591000 349.068 30.6398 -59.4523 30.6398 544.25 230.709 -59.4523 230.709 115.891 GPRESSURE: 44591000 284.525 267.304 -59.7026 56.918 725.725 135.401 87.0205 306.846 135.681 PRESSAVG: 44591000 38.4959 16.2861 -13.4344 16.2861 -26.4137 53.2365 -13.4344 53.2365 -24.4953 GPRESSAVG: 44591000 38.4144 14.3849 -13.9098 16.5984 -27.3138 53.934 -13.4511 52.9096 -23.7685 TIMING: 44591000 CPU: 54766.2, 0.00927548/step Wall: 54766.2, 0.00927548/step, 13.9364 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44591000 1912.1638 10432.4917 6787.3574 86.4457 -81528.7386 611.2493 0.0000 0.0000 24365.3967 -37333.6339 309.6386 -61699.0307 -37160.8903 308.9043 336.4031 381.9770 349552.1824 -4.1377 -4.2226 LDB: ============= START OF LOAD BALANCING ============== 54771.4 LDB: ============== END OF LOAD BALANCING =============== 54771.4 LDB: =============== DONE WITH MIGRATION ================ 54771.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54771.8 LDB: Largest compute 3084 load 0.047488 is 14.5% of average load 0.327777 LDB: Average compute 0.011223 is 3.4% of average load 0.327777 LDB: TIME 54771.8 LOAD: AVG 0.327777 MAX 0.352356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54771.8 LOAD: AVG 0.327777 MAX 0.352356 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54771.8 LOAD: AVG 0.327777 MAX 0.345522 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54771.8 LDB: =============== DONE WITH MIGRATION ================ 54771.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44591500 -174.895 -511.315 183.133 -511.315 -181.797 -249.659 183.133 -249.659 -216.217 GPRESSURE: 44591500 -215.934 -333.109 339.547 -365.368 -156.599 -168.307 71.0969 -221.115 -166.936 PRESSAVG: 44591500 15.9611 22.8532 36.4217 22.8532 -0.904417 -51.9523 36.4217 -51.9523 15.5586 GPRESSAVG: 44591500 14.7537 22.755 35.9564 23.6461 -0.32263 -51.6262 36.442 -49.7922 15.0461 TIMING: 44591500 CPU: 54770.8, 0.0092762/step Wall: 54770.8, 0.0092762/step, 13.9362 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44591500 1944.1643 10580.9163 6861.3313 94.2955 -81035.0789 383.9825 0.0000 0.0000 24429.7283 -36740.6607 310.4562 -61170.3889 -36565.2614 310.7409 -190.9698 -179.8231 350417.1154 10.2051 9.8257 PRESSURE: 44592000 -200.634 84.5893 -24.4953 84.5893 -429.178 -415.268 -24.4953 -415.268 289.009 GPRESSURE: 44592000 -209.748 1.4597 5.85401 -121.275 -341.458 -271.836 91.1261 -585.487 200.269 PRESSAVG: 44592000 80.6629 -48.6773 6.6155 -48.6773 -18.8204 -69.6597 6.6155 -69.6597 48.0982 GPRESSAVG: 44592000 80.154 -48.1345 7.30661 -46.728 -17.663 -69.9951 6.12193 -71.5846 46.244 TIMING: 44592000 CPU: 54775.4, 0.00925843/step Wall: 54775.4, 0.00925843/step, 13.9082 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44592000 1907.5110 10557.1426 6791.7994 92.2950 -81359.2044 600.1998 0.0000 0.0000 24476.2387 -36934.0179 311.0472 -61410.2566 -36760.0809 311.2282 -113.6011 -116.9792 351412.0563 36.6469 36.2450 PRESSURE: 44592500 236.983 -54.8457 144.117 -54.8457 272.078 -328.033 144.117 -328.033 454.431 GPRESSURE: 44592500 319.33 -38.5919 124.617 -42.4842 260.942 -242.643 287.363 -559.872 423.133 PRESSAVG: 44592500 10.1368 3.96401 21.3395 3.96401 -15.5616 15.8889 21.3395 15.8889 -16.327 GPRESSAVG: 44592500 10.7661 4.20467 22.046 3.8549 -14.8812 14.9996 22.6048 17.3285 -16.5101 TIMING: 44592500 CPU: 54780.1, 0.0092168/step Wall: 54780.1, 0.0092168/step, 13.8444 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44592500 1946.1984 10589.6872 6872.3687 91.4610 -81834.7605 946.2387 0.0000 0.0000 24353.1301 -37035.6764 309.4827 -61388.8065 -36858.2388 311.4684 321.1638 334.4683 350521.4175 -7.2506 -6.8750 LDB: ============= START OF LOAD BALANCING ============== 54786.2 LDB: ============== END OF LOAD BALANCING =============== 54786.2 LDB: =============== DONE WITH MIGRATION ================ 54786.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54786.6 LDB: Largest compute 3083 load 0.043830 is 13.4% of average load 0.327724 LDB: Average compute 0.011180 is 3.4% of average load 0.327724 LDB: TIME 54786.6 LOAD: AVG 0.327724 MAX 0.355933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54786.6 LOAD: AVG 0.327724 MAX 0.355933 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54786.6 LOAD: AVG 0.327724 MAX 0.345509 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54786.6 LDB: =============== DONE WITH MIGRATION ================ 54786.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44593000 -128.971 207.525 -266.919 207.525 306.674 191.387 -266.919 191.387 -575.181 GPRESSURE: 44593000 -65.5156 208.108 -264.553 153.501 210.839 136.346 -200.609 191.492 -506.235 PRESSAVG: 44593000 25.2315 -21.8074 21.7001 -21.8074 1.51026 4.07234 21.7001 4.07234 -11.3294 GPRESSAVG: 44593000 25.9333 -22.7817 23.5433 -22.3308 2.23653 2.44525 21.5657 3.35892 -11.4882 TIMING: 44593000 CPU: 54784.7, 0.00923291/step Wall: 54784.7, 0.00923291/step, 13.8673 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44593000 1917.0329 10535.4022 6908.1670 86.9038 -81349.8494 616.1938 0.0000 0.0000 24326.8938 -36959.2558 309.1493 -61286.1497 -36790.0854 311.0128 -132.4927 -120.3039 351195.0217 5.1374 5.5605 PRESSURE: 44593500 34.1904 -427.874 24.0894 -427.874 731.65 466.181 24.0894 466.181 87.2256 GPRESSURE: 44593500 44.7832 -434.458 21.0882 -341.168 792.57 393.98 133.501 359.188 49.1267 PRESSAVG: 44593500 16.9294 64.7565 1.83637 64.7565 -14.8396 -56.791 1.83637 -56.791 5.30425 GPRESSAVG: 44593500 16.1631 63.4343 2.24421 63.9328 -14.4526 -55.5497 0.908025 -57.3194 4.35063 TIMING: 44593500 CPU: 54789.3, 0.00920638/step Wall: 54789.3, 0.00920638/step, 13.8262 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44593500 1964.4780 10446.8015 6878.0660 86.8807 -81714.3693 968.5860 0.0000 0.0000 24462.8568 -36906.7004 310.8772 -61369.5572 -36743.6801 311.3496 284.3554 295.4933 351063.3624 2.4647 2.0204 PRESSURE: 44594000 -665.539 297.256 137.714 297.256 -419.566 28.603 137.714 28.603 -351.257 GPRESSURE: 44594000 -578.808 332.199 3.60746 35.1381 -414.775 351.311 232.358 31.9794 -421.482 PRESSAVG: 44594000 -12.5436 36.4479 39.0038 36.4479 0.110738 -1.09011 39.0038 -1.09011 16.8378 GPRESSAVG: 44594000 -10.0961 36.8273 38.3086 35.5975 1.0404 -1.32653 37.6404 -0.839077 15.7186 TIMING: 44594000 CPU: 54793.9, 0.00925737/step Wall: 54793.9, 0.00925737/step, 13.9015 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44594000 1961.6949 10437.0530 6868.9366 93.7794 -81170.7237 522.1951 0.0000 0.0000 24432.8126 -36854.2522 310.4954 -61287.0647 -36679.6068 310.9918 -478.7873 -471.6882 352829.1829 1.4683 2.2210 PRESSURE: 44594500 80.2917 -131.534 -243.787 -131.534 -542.055 -41.1125 -243.787 -41.1125 423.433 GPRESSURE: 44594500 165.233 -299.65 -296.582 -25.5602 -359.117 85.7634 -299.158 -199.05 311.433 PRESSAVG: 44594500 11.8694 -11.5654 48.7191 -11.5654 -12.9782 -3.07441 48.7191 -3.07441 11.0291 GPRESSAVG: 44594500 10.8971 -12.4928 48.7191 -11.3521 -12.5208 -3.14658 48.939 -4.08449 10.1591 TIMING: 44594500 CPU: 54798.5, 0.00925596/step Wall: 54798.5, 0.00925595/step, 13.8981 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44594500 1949.0701 10503.1164 6800.0952 85.8023 -81375.5714 802.4338 0.0000 0.0000 24533.8941 -36701.1596 311.7799 -61235.0536 -36519.9456 311.7002 -12.7767 39.1833 350389.2951 3.3068 2.8451 LDB: ============= START OF LOAD BALANCING ============== 54801 LDB: ============== END OF LOAD BALANCING =============== 54801 LDB: =============== DONE WITH MIGRATION ================ 54801 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54801.4 LDB: Largest compute 3084 load 0.043150 is 13.2% of average load 0.328116 LDB: Average compute 0.011225 is 3.4% of average load 0.328116 LDB: TIME 54801.4 LOAD: AVG 0.328116 MAX 0.359785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54801.4 LOAD: AVG 0.328116 MAX 0.359785 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54801.4 LOAD: AVG 0.328116 MAX 0.345701 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54801.4 LDB: =============== DONE WITH MIGRATION ================ 54801.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44595000 WRITING COORDINATES TO RESTART FILE AT STEP 44595000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44595000 -366.142 -354.488 -81.2723 -354.488 -149.354 -53.6859 -81.2723 -53.6859 -379.795 GPRESSURE: 44595000 -294.077 -316.251 -72.4177 -450.612 -124.225 52.3398 -35.8708 -89.5115 -431.788 PRESSAVG: 44595000 4.67442 -94.7379 0.944391 -94.7379 2.27526 -55.4575 0.944391 -55.4575 -27.2612 GPRESSAVG: 44595000 3.72203 -92.4862 0.905359 -94.7007 0.669402 -54.9749 3.13479 -53.0658 -25.3427 TIMING: 44595000 CPU: 54803.1, 0.0092305/step Wall: 54803.1, 0.0092305/step, 13.8586 hours remaining, 3914.058594 MB of memory 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 1975.9196 10419.4599 6805.4339 88.1317 -80901.3201 331.3389 0.0000 0.0000 24568.0599 -36712.9762 312.2141 -61281.0361 -36544.3211 310.8901 -298.4301 -283.3634 351442.8597 -6.7705 -6.9838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44595000 WRITING VELOCITIES TO RESTART FILE AT STEP 44595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44595500 -184.702 -102.995 -280.109 -102.995 14.7385 48.9074 -280.109 48.9074 269.119 GPRESSURE: 44595500 -46.1076 -205.882 -251.766 -80.6523 94.0331 143.802 -386.158 -58.2051 123.749 PRESSAVG: 44595500 -14.4643 3.07964 33.9171 3.07964 -2.51875 -0.703238 33.9171 -0.703238 17.1364 GPRESSAVG: 44595500 -14.7742 1.93506 35.9258 2.68272 -3.33042 1.79625 35.3278 -3.25766 16.7261 TIMING: 44595500 CPU: 54807.8, 0.00923754/step Wall: 54807.8, 0.00923754/step, 13.8679 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44595500 1843.6046 10255.7560 6860.5676 90.0944 -80932.5796 509.8698 0.0000 0.0000 24516.7993 -36855.8879 311.5627 -61372.6872 -36661.5893 310.9282 33.0520 57.2250 352156.1431 0.0511 -0.4595 PRESSURE: 44596000 187.313 -198.153 -203.917 -198.153 533.552 100.844 -203.917 100.844 802.376 GPRESSURE: 44596000 333.891 -295.839 -14.3347 -16.4714 580.28 109.919 -317.277 166.843 686.952 PRESSAVG: 44596000 18.0671 -51.8637 -14.8337 -51.8637 -22.4093 7.77511 -14.8337 7.77511 8.07282 GPRESSAVG: 44596000 19.0422 -51.9988 -15.043 -52.663 -23.6731 7.13935 -16.5785 8.24119 8.73515 TIMING: 44596000 CPU: 54812.4, 0.00923276/step Wall: 54812.4, 0.00923276/step, 13.8594 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44596000 1898.9297 10303.2654 6878.9598 92.0053 -81445.5018 731.2213 0.0000 0.0000 24519.4140 -37021.7063 311.5959 -61541.1203 -36848.0710 311.0822 507.7470 533.7078 348513.1901 1.2435 1.3681 LDB: ============= START OF LOAD BALANCING ============== 54815.8 LDB: ============== END OF LOAD BALANCING =============== 54815.8 LDB: =============== DONE WITH MIGRATION ================ 54815.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54816.1 LDB: Largest compute 732 load 0.042341 is 12.9% of average load 0.328612 LDB: Average compute 0.011236 is 3.4% of average load 0.328612 LDB: TIME 54816.1 LOAD: AVG 0.328612 MAX 0.354424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54816.1 LOAD: AVG 0.328612 MAX 0.354424 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54816.1 LOAD: AVG 0.328612 MAX 0.345759 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54816.1 LDB: =============== DONE WITH MIGRATION ================ 54816.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44596500 135.271 -440.035 333.267 -440.035 -848.996 -340.75 333.267 -340.75 -544.866 GPRESSURE: 44596500 44.4437 -410.271 268.572 -262.987 -739.812 -426.863 167.244 -244.725 -572.742 PRESSAVG: 44596500 59.6832 -73.557 66.2082 -73.557 10.0544 -1.15175 66.2082 -1.15175 23.3013 GPRESSAVG: 44596500 58.8453 -73.2694 66.4322 -74.7002 10.7281 0.160039 68.6434 -1.53823 25.3191 TIMING: 44596500 CPU: 54817, 0.00923879/step Wall: 54817, 0.00923879/step, 13.8672 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44596500 1917.5140 10400.4110 6867.8103 91.6210 -81306.2343 709.9791 0.0000 0.0000 24214.4412 -37104.4576 307.7203 -61318.8988 -36931.9475 310.4011 -419.5303 -422.7037 351700.8198 31.0129 31.6308 PRESSURE: 44597000 828.657 83.2243 -519.031 83.2243 331.316 -149.422 -519.031 -149.422 414.674 GPRESSURE: 44597000 876.835 227.633 -453.38 100.674 397.352 -128.337 -496.21 -205.445 393.369 PRESSAVG: 44597000 45.0141 -36.8538 5.63029 -36.8538 -11.2871 -35.8234 5.63029 -35.8234 -5.36209 GPRESSAVG: 44597000 46.6381 -37.1837 5.3363 -35.1108 -10.3482 -36.5964 5.99495 -35.8758 -4.697 TIMING: 44597000 CPU: 54821.6, 0.00926381/step Wall: 54821.6, 0.00926381/step, 13.9034 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44597000 1880.8958 10475.4669 6884.6289 95.7500 -81691.7936 867.6161 0.0000 0.0000 24417.8979 -37069.5379 310.3058 -61487.4358 -36893.7318 309.9612 524.8825 555.8522 349583.2311 9.4550 10.5310 PRESSURE: 44597500 -41.2853 -439.6 345.603 -439.6 -132.59 250.333 345.603 250.333 41.9644 GPRESSURE: 44597500 -14.0494 -213.534 297.036 -401.413 -145.535 124.261 486.955 353.041 86.6381 PRESSAVG: 44597500 10.1679 -13.289 11.8864 -13.289 44.7391 14.3047 11.8864 14.3047 2.06023 GPRESSAVG: 44597500 8.29927 -10.6791 13.8965 -13.637 46.4873 13.5938 11.3232 14.1923 1.46975 TIMING: 44597500 CPU: 54826.2, 0.00918233/step Wall: 54826.2, 0.00918233/step, 13.7799 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44597500 1872.1291 10406.5237 6789.4710 99.2481 -81366.5435 621.8301 0.0000 0.0000 24506.3385 -37071.0031 311.4297 -61577.3416 -36901.0781 310.1110 -43.9703 -24.3155 350697.6667 18.9891 18.7521 LDB: ============= START OF LOAD BALANCING ============== 54830.5 LDB: ============== END OF LOAD BALANCING =============== 54830.5 LDB: =============== DONE WITH MIGRATION ================ 54830.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54830.9 LDB: Largest compute 732 load 0.042088 is 12.8% of average load 0.328762 LDB: Average compute 0.011235 is 3.4% of average load 0.328762 LDB: TIME 54830.9 LOAD: AVG 0.328762 MAX 0.361326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54830.9 LOAD: AVG 0.328762 MAX 0.361326 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54830.9 LOAD: AVG 0.328762 MAX 0.346594 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54830.9 LDB: =============== DONE WITH MIGRATION ================ 54830.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44598000 -109.403 46.4543 248.585 46.4543 -216.869 318.141 248.585 318.141 135.664 GPRESSURE: 44598000 -4.78249 81.4602 201.328 -13.7643 -227.264 202.493 11.8668 324.784 109.023 PRESSAVG: 44598000 -8.13096 23.5327 33.7251 23.5327 -26.1991 36.9373 33.7251 36.9373 -21.4272 GPRESSAVG: 44598000 -4.64272 23.8258 32.5673 22.5845 -28.0972 35.0208 34.6911 36.4991 -22.1042 TIMING: 44598000 CPU: 54830.8, 0.00924458/step Wall: 54830.8, 0.00924458/step, 13.872 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44598000 1938.7728 10551.8677 6813.0268 86.5515 -81161.8819 562.1446 0.0000 0.0000 24326.9276 -36882.5908 309.1498 -61209.5184 -36714.3854 310.9342 -63.5359 -41.0078 351603.5614 -18.5858 -18.2814 PRESSURE: 44598500 214.407 19.4815 65.8963 19.4815 -265.801 478.296 65.8963 478.296 -757.58 GPRESSURE: 44598500 40.8131 134.964 22.9073 -134.299 -55.6782 667.204 167.995 313.526 -744.925 PRESSAVG: 44598500 32.606 52.5073 77.403 52.5073 -31.9865 29.5312 77.403 29.5312 -26.8128 GPRESSAVG: 44598500 32.3313 52.3565 76.4874 51.9792 -31.8392 31.334 75.3704 29.6039 -26.397 TIMING: 44598500 CPU: 54835.4, 0.00918558/step Wall: 54835.4, 0.00918558/step, 13.7822 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44598500 1936.7948 10368.2234 6840.2035 97.7370 -81309.4572 723.2911 0.0000 0.0000 24199.9804 -37143.2270 307.5365 -61343.2074 -36961.5311 310.7541 -269.6582 -253.2633 350638.0756 -8.7311 -8.6349 PRESSURE: 44599000 419.499 133.547 -462.797 133.547 200.008 -67.5373 -462.797 -67.5373 918.263 GPRESSURE: 44599000 393.509 36.0588 -211.091 71.4804 204.044 -154.659 -312.397 -141.847 1006.02 PRESSAVG: 44599000 1.09643 -18.9449 21.2476 -18.9449 -27.9904 22.8975 21.2476 22.8975 -14.062 GPRESSAVG: 44599000 1.67588 -21.2212 23.1295 -16.3529 -27.9503 22.8547 20.4927 22.3033 -13.4664 TIMING: 44599000 CPU: 54840.1, 0.00924416/step Wall: 54840.1, 0.00924416/step, 13.8688 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44599000 1899.0765 10358.1738 6875.5671 91.0168 -81173.3945 582.9777 0.0000 0.0000 24420.3915 -36946.1910 310.3375 -61366.5825 -36772.5173 309.7538 512.5902 534.5257 350392.9597 -13.6520 -13.2469 LDB: ============= START OF LOAD BALANCING ============== 54845.3 LDB: ============== END OF LOAD BALANCING =============== 54845.3 LDB: =============== DONE WITH MIGRATION ================ 54845.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54845.7 LDB: Largest compute 282 load 0.040045 is 12.2% of average load 0.328222 LDB: Average compute 0.011222 is 3.4% of average load 0.328222 LDB: TIME 54845.7 LOAD: AVG 0.328222 MAX 0.351846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54845.7 LOAD: AVG 0.328222 MAX 0.351846 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54845.7 LOAD: AVG 0.328222 MAX 0.345852 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54845.7 LDB: =============== DONE WITH MIGRATION ================ 54845.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44599500 172.238 -379.169 -304.281 -379.169 118.658 -31.3931 -304.281 -31.3931 1108.45 GPRESSURE: 44599500 197.249 -292.086 -269.379 -222.383 208.397 -174.585 -163.191 -172.328 1066 PRESSAVG: 44599500 36.9278 34.3516 -41.3717 34.3516 -40.1577 4.19026 -41.3717 4.19026 -27.7112 GPRESSAVG: 44599500 36.2184 33.5165 -45.5693 34.1049 -40.6179 4.95413 -42.3834 5.63354 -27.2223 TIMING: 44599500 CPU: 54844.7, 0.00927689/step Wall: 54844.7, 0.00927689/step, 13.9166 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44599500 1871.2230 10435.6334 6844.1222 87.7052 -81159.3213 567.1291 0.0000 0.0000 24511.8118 -36841.6966 311.4993 -61353.5084 -36662.0967 311.1345 466.4495 490.5500 349202.3828 -10.3137 -10.5406 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 -330.642 -148.694 -121.503 -148.694 455.093 109.409 -121.503 109.409 111.915 GPRESSURE: 44600000 -149.045 -193.796 -104.104 -18.1472 428.55 134.725 -62.3138 55.8163 52.9279 PRESSAVG: 44600000 -1.36242 -24.1798 38.588 -24.1798 -18.0479 -105.617 38.588 -105.617 -7.86515 GPRESSAVG: 44600000 -2.02707 -24.7824 39.2831 -24.8501 -17.7203 -108.156 40.0824 -102.777 -9.54957 TIMING: 44600000 CPU: 54849.3, 0.00927988/step Wall: 54849.3, 0.00927988/step, 13.9198 hours remaining, 3914.058594 MB of memory 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 1878.1307 10234.5579 6945.1218 69.9557 -81504.5379 792.4146 0.0000 0.0000 24462.5752 -37121.7821 310.8736 -61584.3573 -36938.9886 310.5597 78.7886 110.8109 349759.9254 -9.0918 -9.7656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44600000 PRESSURE: 44600500 447.52 -342.621 -83.7442 -342.621 444.638 -186.795 -83.7442 -186.795 -17.5575 GPRESSURE: 44600500 440.487 -344.128 -187.865 -326.149 477.015 -149.805 -35.1991 -99.6667 -54.6029 PRESSAVG: 44600500 102.55 -31.6189 68.2992 -31.6189 -43.6431 -11.8485 68.2992 -11.8485 -29.6268 GPRESSAVG: 44600500 103.169 -31.3172 69.2691 -30.8825 -44.5698 -10.088 67.0499 -14.5507 -29.0691 TIMING: 44600500 CPU: 54854, 0.00926308/step Wall: 54854, 0.00926308/step, 13.8933 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44600500 1883.2630 10420.4007 6846.7273 100.9726 -81345.3686 570.7354 0.0000 0.0000 24261.1857 -37262.0838 308.3143 -61523.2695 -37094.5162 309.8025 291.5338 287.6331 350541.8942 9.7601 9.8432 LDB: ============= START OF LOAD BALANCING ============== 54860.1 LDB: ============== END OF LOAD BALANCING =============== 54860.1 LDB: =============== DONE WITH MIGRATION ================ 54860.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54860.5 LDB: Largest compute 590 load 0.041292 is 12.6% of average load 0.328311 LDB: Average compute 0.011207 is 3.4% of average load 0.328311 LDB: TIME 54860.5 LOAD: AVG 0.328311 MAX 0.352996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54860.5 LOAD: AVG 0.328311 MAX 0.352996 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54860.5 LOAD: AVG 0.328311 MAX 0.345969 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54860.5 LDB: =============== DONE WITH MIGRATION ================ 54860.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44601000 42.5209 15.3123 354.467 15.3123 -387.149 -85.6712 354.467 -85.6712 284.849 GPRESSURE: 44601000 22.2747 143.791 298.525 -96.0561 -365.429 -105.024 343.319 -72.4108 305.267 PRESSAVG: 44601000 7.90206 4.55349 36.5563 4.55349 -32.3373 -51.8311 36.5563 -51.8311 8.34227 GPRESSAVG: 44601000 7.88832 4.22209 38.9913 5.29274 -31.2281 -54.0337 38.4735 -51.2794 8.8767 TIMING: 44601000 CPU: 54858.6, 0.00924015/step Wall: 54858.6, 0.00924015/step, 13.8577 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44601000 1925.2597 10284.4635 6840.2167 86.5898 -81337.5620 532.3752 0.0000 0.0000 24460.5455 -37208.1117 310.8478 -61668.6572 -37024.2750 309.1371 -19.9263 -12.6291 351596.8130 -5.3643 -4.8210 PRESSURE: 44601500 101.237 -2.77786 -209.911 -2.77786 -360.064 12.2452 -209.911 12.2452 234.75 GPRESSURE: 44601500 -30.1657 153.9 -100.369 -61.9445 -160.309 70.5428 -218.178 29.0465 281.273 PRESSAVG: 44601500 67.7841 11.8346 -5.71978 11.8346 -47.8676 -24.5845 -5.71978 -24.5845 25.3265 GPRESSAVG: 44601500 67.6912 13.8499 -6.5402 9.5486 -46.446 -26.1957 -6.73063 -22.4375 26.7244 TIMING: 44601500 CPU: 54863.2, 0.00922521/step Wall: 54863.2, 0.00922521/step, 13.834 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44601500 1922.4441 10384.3723 6876.0848 86.5296 -81722.9519 709.5927 0.0000 0.0000 24224.0159 -37519.9125 307.8419 -61743.9285 -37354.8097 308.7586 -8.0257 30.2662 349468.6844 15.0810 15.9899 PRESSURE: 44602000 -90.2448 -341.654 -127.051 -341.654 -359.432 -483.091 -127.051 -483.091 120.452 GPRESSURE: 44602000 -43.225 -352.243 -123.608 -309.187 -341.591 -587.722 -27.2817 -405.892 80.3453 PRESSAVG: 44602000 66.0481 -78.8138 -40.3612 -78.8138 -75.7393 -90.2357 -40.3612 -90.2357 -25.1102 GPRESSAVG: 44602000 68.3561 -79.1455 -39.2109 -77.4225 -75.2533 -90.7749 -42.3966 -92.626 -26.6535 TIMING: 44602000 CPU: 54867.8, 0.00923773/step Wall: 54867.8, 0.00923773/step, 13.8515 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44602000 1913.9408 10301.4264 6857.5353 88.3307 -81275.4134 600.3902 0.0000 0.0000 24442.2972 -37071.4927 310.6159 -61513.7899 -36887.1126 308.2780 -109.7416 -101.4904 351409.5252 -11.6005 -11.1836 PRESSURE: 44602500 -141.181 38.969 177.593 38.969 6.58488 -174.859 177.593 -174.859 -376.744 GPRESSURE: 44602500 -108.984 -12.9556 174.818 -0.0981893 -62.18 -239.937 371.955 -105.191 -268.868 PRESSAVG: 44602500 58.1283 -51.3572 -88.9512 -51.3572 -31.5628 -16.6236 -88.9512 -16.6236 -15.6313 GPRESSAVG: 44602500 56.1835 -51.2395 -90.4036 -51.059 -31.7768 -18.531 -86.4996 -15.2542 -14.0276 TIMING: 44602500 CPU: 54872.5, 0.00926839/step Wall: 54872.5, 0.00926839/step, 13.8961 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44602500 1860.0760 10483.0648 6806.0356 93.7756 -81219.4339 511.4794 0.0000 0.0000 24153.5856 -37311.4169 306.9469 -61465.0026 -37126.5144 308.9089 -170.4465 -146.6772 350969.8372 3.6447 3.4597 LDB: ============= START OF LOAD BALANCING ============== 54874.9 LDB: ============== END OF LOAD BALANCING =============== 54874.9 LDB: =============== DONE WITH MIGRATION ================ 54874.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54875.3 LDB: Largest compute 3084 load 0.043679 is 13.4% of average load 0.326949 LDB: Average compute 0.011202 is 3.4% of average load 0.326949 LDB: TIME 54875.3 LOAD: AVG 0.326949 MAX 0.363006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54875.3 LOAD: AVG 0.326949 MAX 0.363006 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54875.3 LOAD: AVG 0.326949 MAX 0.344712 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54875.3 LDB: =============== DONE WITH MIGRATION ================ 54875.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44603000 365.883 16.1727 44.9454 16.1727 132.066 38.6736 44.9454 38.6736 -219.25 GPRESSURE: 44603000 409.402 118.221 59.2499 -194.802 117.117 92.1214 -62.9678 119.506 -174.58 PRESSAVG: 44603000 0.790349 -21.1546 33.8172 -21.1546 6.61613 -45.9162 33.8172 -45.9162 14.8127 GPRESSAVG: 44603000 0.894356 -20.005 33.5607 -21.6394 6.13346 -44.6765 33.1024 -45.8984 13.1084 TIMING: 44603000 CPU: 54877.1, 0.00924215/step Wall: 54877.1, 0.00924215/step, 13.8555 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44603000 1878.3424 10489.9368 6882.7857 89.8019 -81485.3118 640.6954 0.0000 0.0000 24155.0583 -37348.6913 306.9656 -61503.7496 -37180.1349 308.5291 92.8996 117.3127 350307.7003 7.4064 6.7121 PRESSURE: 44603500 -218.014 199.223 -420.001 199.223 -233.19 51.2878 -420.001 51.2878 48.1821 GPRESSURE: 44603500 -127.065 149.068 -216.604 113.597 -233.601 -134.05 -521.872 6.03644 15.376 PRESSAVG: 44603500 87.0514 29.0096 44.0383 29.0096 -79.123 2.84851 44.0383 2.84851 20.0195 GPRESSAVG: 44603500 87.8909 27.1356 45.2913 30.5138 -76.9879 3.28304 43.5812 3.9688 20.6673 TIMING: 44603500 CPU: 54881.7, 0.00922973/step Wall: 54881.7, 0.00922973/step, 13.8356 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44603500 1914.2951 10345.7941 6866.4968 78.6324 -81419.0128 582.5102 0.0000 0.0000 24242.6250 -37388.6590 308.0784 -61631.2840 -37208.8705 308.6033 -134.3407 -115.0965 351294.4735 9.3160 10.5235 PRESSURE: 44604000 17.5482 -263.05 -124.162 -263.05 -82.0278 -59.0811 -124.162 -59.0811 -363.912 GPRESSURE: 44604000 -85.2784 10.3138 -106.918 -203.212 -124.267 -9.88982 -19.2063 -98.4981 -157.181 PRESSAVG: 44604000 46.6489 68.3387 25.7731 68.3387 -68.4613 25.8382 25.7731 25.8382 -6.73347 GPRESSAVG: 44604000 45.3285 67.1279 24.9791 69.6335 -67.1616 26.4951 24.6462 23.7307 -6.59425 TIMING: 44604000 CPU: 54886.3, 0.00917036/step Wall: 54886.3, 0.00917036/step, 13.7453 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44604000 1919.2715 10374.8011 6922.1835 83.7742 -81610.3899 843.9775 0.0000 0.0000 24301.3000 -37165.0823 308.8241 -61466.3822 -36979.8379 309.1493 -142.7972 -122.2423 350784.9099 -9.5153 -9.4758 LDB: ============= START OF LOAD BALANCING ============== 54889.6 LDB: ============== END OF LOAD BALANCING =============== 54889.6 LDB: =============== DONE WITH MIGRATION ================ 54889.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54890 LDB: Largest compute 3084 load 0.045794 is 13.9% of average load 0.329069 LDB: Average compute 0.011210 is 3.4% of average load 0.329069 LDB: TIME 54890 LOAD: AVG 0.329069 MAX 0.358918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54890 LOAD: AVG 0.329069 MAX 0.358918 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54890 LOAD: AVG 0.329069 MAX 0.346561 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54890 LDB: =============== DONE WITH MIGRATION ================ 54890 Info: useSync: 1 useProxySync: 0 PRESSURE: 44604500 74.3593 -45.0542 249.716 -45.0542 177.558 -47.6435 249.716 -47.6435 224.444 GPRESSURE: 44604500 108.995 140.395 185.439 -74.955 206.223 -162.782 276.031 2.40384 263.366 PRESSAVG: 44604500 21.838 11.0875 24.4523 11.0875 -43.8441 -29.8053 24.4523 -29.8053 -8.78635 GPRESSAVG: 44604500 22.1802 12.63 24.6783 13.4263 -46.1488 -30.2926 23.7316 -28.3341 -9.77212 TIMING: 44604500 CPU: 54890.9, 0.00919555/step Wall: 54890.9, 0.00919555/step, 13.7818 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44604500 1871.6665 10490.2936 6883.3748 86.2768 -81527.3032 624.3137 0.0000 0.0000 24298.7899 -37272.5878 308.7922 -61571.3777 -37093.0331 309.9360 158.7870 192.8611 348449.8762 -10.2641 -11.2469 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 61.8493 122.505 -38.0883 122.505 84.7304 18.9256 -38.0883 18.9256 -25.6661 GPRESSURE: 44605000 45.2428 113.479 -195.227 179.214 -32.092 -32.0291 -198.758 -123.378 118.922 PRESSAVG: 44605000 12.0354 -6.82178 -81.9818 -6.82178 8.43277 -14.3884 -81.9818 -14.3884 25.3408 GPRESSAVG: 44605000 12.7083 -8.84988 -82.1291 -5.70057 8.6349 -14.5705 -83.6427 -14.9807 25.3205 TIMING: 44605000 CPU: 54895.5, 0.00924419/step Wall: 54895.5, 0.00924419/step, 13.8535 hours remaining, 3914.058594 MB of memory 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 1884.6745 10463.0930 6838.5535 96.9781 -81335.9751 417.9351 0.0000 0.0000 24380.0399 -37254.7010 309.8247 -61634.7409 -37078.8154 310.1282 40.3045 44.0242 348733.6428 15.2697 15.5546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44605000 PRESSURE: 44605500 -550.435 126.662 -13.4751 126.662 48.8621 -350.467 -13.4751 -350.467 -69.5077 GPRESSURE: 44605500 -586.272 -65.4278 -93.47 15.3644 181.381 -263.981 6.22959 -335.722 -132.957 PRESSAVG: 44605500 -13.7573 -12.9767 -40.579 -12.9767 -49.2131 6.92803 -40.579 6.92803 28.9123 GPRESSAVG: 44605500 -13.8006 -10.8063 -40.4167 -15.2811 -46.1938 6.52076 -39.5899 7.83435 29.4816 TIMING: 44605500 CPU: 54900.1, 0.00924139/step Wall: 54900.1, 0.00924139/step, 13.848 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44605500 1932.3673 10385.7834 6813.3076 104.8443 -81580.2620 513.6119 0.0000 0.0000 24587.4710 -37242.8766 312.4608 -61830.3477 -37061.4684 309.3373 -190.3601 -179.2827 349937.2802 -11.3527 -10.1709 LDB: ============= START OF LOAD BALANCING ============== 54904.4 LDB: ============== END OF LOAD BALANCING =============== 54904.4 LDB: =============== DONE WITH MIGRATION ================ 54904.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54904.8 LDB: Largest compute 3084 load 0.044030 is 13.4% of average load 0.329167 LDB: Average compute 0.011258 is 3.4% of average load 0.329167 LDB: TIME 54904.8 LOAD: AVG 0.329167 MAX 0.356202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54904.8 LOAD: AVG 0.329167 MAX 0.356202 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54904.8 LOAD: AVG 0.329167 MAX 0.347064 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54904.8 LDB: =============== DONE WITH MIGRATION ================ 54904.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44606000 -243.538 -218.228 263.093 -218.228 -200.386 215.625 263.093 215.625 12.9347 GPRESSURE: 44606000 -371.975 -68.0653 235.811 -252.268 -90.5986 297.798 309.624 181.924 43.7887 PRESSAVG: 44606000 40.5444 -9.21363 -23.1593 -9.21363 6.23703 -45.4634 -23.1593 -45.4634 -13.8754 GPRESSAVG: 44606000 41.5636 -10.8064 -22.3964 -7.2 4.80839 -45.4356 -24.6049 -46.8184 -15.7499 TIMING: 44606000 CPU: 54904.8, 0.00933225/step Wall: 54904.8, 0.00933225/step, 13.9828 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44606000 1955.4694 10488.2398 6940.0725 99.6554 -81453.3276 439.7378 0.0000 0.0000 24179.7817 -37350.3710 307.2798 -61530.1527 -37184.5823 308.5185 -143.6632 -139.5951 349669.6662 10.9687 10.2074 PRESSURE: 44606500 64.8004 -31.9619 -178.895 -31.9619 -234.276 -116.957 -178.895 -116.957 531.149 GPRESSURE: 44606500 144.614 -99.786 -192.149 -143.154 -259.075 11.1418 -136.25 -150.297 513.055 PRESSAVG: 44606500 -24.1644 -24.5783 -52.7822 -24.5783 8.63193 30.1973 -52.7822 30.1973 15.4492 GPRESSAVG: 44606500 -24.5434 -25.3224 -51.7767 -24.7557 9.20718 30.5601 -52.8766 30.1489 14.8988 TIMING: 44606500 CPU: 54909.5, 0.00933291/step Wall: 54909.5, 0.00933291/step, 13.9825 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44606500 1931.8464 10519.8541 6861.0002 90.3460 -81483.4874 645.2309 0.0000 0.0000 24290.8901 -37144.3198 308.6918 -61435.2099 -36967.7665 310.5403 120.5576 132.8645 349506.9506 -0.0278 -0.1458 PRESSURE: 44607000 -363.062 318.737 115.52 318.737 277.197 -152.372 115.52 -152.372 598.297 GPRESSURE: 44607000 -311.135 226.557 159.162 301.934 236.633 -149.739 -11.4027 -192.32 622.714 PRESSAVG: 44607000 -24.8832 3.7982 45.6356 3.7982 66.4592 24.6569 45.6356 24.6569 1.6937 GPRESSAVG: 44607000 -24.3224 6.01132 45.6109 3.00634 65.7089 23.7297 45.8372 24.7196 4.00422 TIMING: 44607000 CPU: 54914, 0.00918663/step Wall: 54914, 0.00918663/step, 13.7621 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44607000 1911.1847 10352.2181 6885.5672 94.5761 -81498.1441 925.4370 0.0000 0.0000 24377.2348 -36951.9261 309.7891 -61329.1609 -36773.4645 310.1549 170.8107 182.7373 350901.1366 14.4232 15.1302 LDB: ============= START OF LOAD BALANCING ============== 54919.3 LDB: ============== END OF LOAD BALANCING =============== 54919.3 LDB: =============== DONE WITH MIGRATION ================ 54919.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54919.6 LDB: Largest compute 3083 load 0.043845 is 13.4% of average load 0.326793 LDB: Average compute 0.011158 is 3.4% of average load 0.326793 LDB: TIME 54919.6 LOAD: AVG 0.326793 MAX 0.357616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54919.6 LOAD: AVG 0.326793 MAX 0.357616 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54919.6 LOAD: AVG 0.326793 MAX 0.344305 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54919.6 LDB: =============== DONE WITH MIGRATION ================ 54919.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44607500 184.964 91.5256 124.839 91.5256 161.531 296.555 124.839 296.555 -486.643 GPRESSURE: 44607500 256.759 185.597 136.228 -129.822 125.706 161.117 184.528 390.283 -444.613 PRESSAVG: 44607500 -12.0551 46.8422 -19.2786 46.8422 40.0149 54.6366 -19.2786 54.6366 -3.74705 GPRESSAVG: 44607500 -12.6604 46.0543 -19.8427 46.6871 41.6657 52.3553 -19.3564 56.0442 -5.00289 TIMING: 44607500 CPU: 54918.6, 0.00919529/step Wall: 54918.6, 0.00919529/step, 13.7738 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44607500 1933.8368 10425.7464 6913.2108 98.0104 -81720.5911 906.0125 0.0000 0.0000 24389.8068 -37053.9674 309.9488 -61443.7742 -36878.4493 310.6814 -46.7159 -20.7159 351466.2347 8.0709 8.0008 PRESSURE: 44608000 -271.395 237.648 -86.5062 237.648 -181.709 230.931 -86.5062 230.931 -314.597 GPRESSURE: 44608000 -290.755 263.541 -55.5673 256.823 -158.655 157.391 0.738672 91.1811 -291.233 PRESSAVG: 44608000 35.4971 15.2989 -19.8978 15.2989 -53.5945 -10.8568 -19.8978 -10.8568 1.58622 GPRESSAVG: 44608000 34.1683 12.2794 -19.7944 17.3272 -53.7846 -10.6751 -20.9082 -12.8131 1.82899 TIMING: 44608000 CPU: 54923.2, 0.00916697/step Wall: 54923.2, 0.00916697/step, 13.7301 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44608000 1952.6433 10429.7907 6937.4073 98.1097 -81333.5148 562.5508 0.0000 0.0000 24485.8191 -36867.1938 311.1690 -61353.0129 -36690.9161 311.6428 -255.9007 -246.8808 349966.7914 -5.5037 -5.9291 PRESSURE: 44608500 581.884 78.7275 -74.6402 78.7275 246.811 217.007 -74.6402 217.007 -227.951 GPRESSURE: 44608500 538.137 116.184 -83.2819 162.807 177.061 98.5027 300.87 127.921 -149.265 PRESSAVG: 44608500 76.6992 -26.8413 -8.95306 -26.8413 -25.9739 -7.34038 -8.95306 -7.34038 25.9117 GPRESSAVG: 44608500 75.6454 -26.7452 -9.41307 -29.5122 -26.2721 -6.89664 -8.94798 -7.96165 26.3181 TIMING: 44608500 CPU: 54927.9, 0.00925793/step Wall: 54927.9, 0.00925793/step, 13.865 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44608500 1926.8935 10394.9201 6864.6764 94.8113 -81359.0433 571.0552 0.0000 0.0000 24612.2107 -36894.4761 312.7752 -61506.6868 -36714.6076 311.1486 200.2481 188.6444 349795.2530 25.5456 25.2305 LDB: ============= START OF LOAD BALANCING ============== 54934 LDB: ============== END OF LOAD BALANCING =============== 54934 LDB: =============== DONE WITH MIGRATION ================ 54934 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54934.4 LDB: Largest compute 590 load 0.041857 is 12.8% of average load 0.327580 LDB: Average compute 0.011207 is 3.4% of average load 0.327580 LDB: TIME 54934.4 LOAD: AVG 0.32758 MAX 0.354903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54934.4 LOAD: AVG 0.32758 MAX 0.354903 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54934.4 LOAD: AVG 0.32758 MAX 0.34533 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54934.4 LDB: =============== DONE WITH MIGRATION ================ 54934.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44609000 112.26 46.8507 -425.253 46.8507 -363.556 340.784 -425.253 340.784 8.56516 GPRESSURE: 44609000 136.749 114.932 -195.699 14.5063 -245.914 424.987 -206.165 214.127 -33.2296 PRESSAVG: 44609000 15.4037 21.7802 15.521 21.7802 -33.7202 -23.2132 15.521 -23.2132 8.99474 GPRESSAVG: 44609000 15.3839 23.7475 16.1403 22.3102 -31.9764 -23.616 15.9652 -24.5908 7.89634 TIMING: 44609000 CPU: 54932.5, 0.0092265/step Wall: 54932.5, 0.0092265/step, 13.8167 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44609000 1943.7616 10429.2999 6861.8450 84.9091 -80991.5866 355.5006 0.0000 0.0000 24478.6489 -36837.6215 311.0779 -61316.2704 -36667.8596 311.0709 -80.9106 -47.4649 349612.8552 -3.1073 -2.8987 PRESSURE: 44609500 -251.615 -240.636 -71.6776 -240.636 -573.047 -374.244 -71.6776 -374.244 -227.928 GPRESSURE: 44609500 -238.093 -267.366 -144.136 34.0303 -564 -315.544 70.4091 -414.79 -136.839 PRESSAVG: 44609500 -63.0807 14.6501 66.5607 14.6501 -43.1914 -3.79997 66.5607 -3.79997 15.3732 GPRESSAVG: 44609500 -65.6891 14.5378 65.0466 14.9687 -43.5636 -5.77165 66.2982 -2.52192 14.7633 TIMING: 44609500 CPU: 54937.1, 0.00927419/step Wall: 54937.1, 0.00927419/step, 13.8868 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44609500 1933.9978 10401.5949 6868.9873 84.5147 -81097.9465 482.4211 0.0000 0.0000 24379.0458 -36947.3848 309.8121 -61326.4306 -36769.2370 310.5629 -350.8632 -312.9775 350085.4382 -30.2997 -31.4964 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 416.644 654.649 10.4015 654.649 198.423 191.202 10.4015 191.202 493.395 GPRESSURE: 44610000 443.21 573.731 48.2647 449.425 313.556 284.599 -65.9062 257.796 430.325 PRESSAVG: 44610000 50.7818 18.2622 16.7069 18.2622 2.72285 -25.3687 16.7069 -25.3687 18.1662 GPRESSAVG: 44610000 52.0004 18.5215 18.3399 17.9546 3.73094 -24.3557 15.7181 -25.1106 18.4346 TIMING: 44610000 CPU: 54941.8, 0.0092928/step Wall: 54941.8, 0.0092928/step, 13.9134 hours remaining, 3914.058594 MB of memory 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 1955.5745 10363.6900 6856.3089 81.4394 -81511.8176 699.9258 0.0000 0.0000 24563.2660 -36991.6130 312.1532 -61554.8790 -36828.1185 310.7679 369.4873 395.6972 349287.7627 23.8903 24.7220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44610000 PRESSURE: 44610500 -47.4109 5.57856 209.558 5.57856 -92.1 -279.237 209.558 -279.237 270.804 GPRESSURE: 44610500 -73.8141 -85.5643 425.511 13.3171 -107.907 -166.424 187.56 -305.742 334.026 PRESSAVG: 44610500 50.0392 55.2517 -1.4429 55.2517 -90.8509 15.9515 -1.4429 15.9515 -1.95691 GPRESSAVG: 44610500 50.228 53.4292 0.669381 54.232 -92.607 17.1013 0.569538 15.7282 -4.07463 TIMING: 44610500 CPU: 54946.4, 0.00925518/step Wall: 54946.4, 0.00925518/step, 13.8558 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44610500 1877.7340 10606.3553 6857.8143 89.0317 -81507.2683 749.7688 0.0000 0.0000 24409.0242 -36917.5400 310.1931 -61326.5642 -36754.1662 310.7916 43.7644 50.7683 350873.6218 -14.2562 -15.4845 LDB: ============= START OF LOAD BALANCING ============== 54948.8 LDB: ============== END OF LOAD BALANCING =============== 54948.8 LDB: =============== DONE WITH MIGRATION ================ 54948.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54949.2 LDB: Largest compute 454 load 0.042048 is 12.8% of average load 0.327354 LDB: Average compute 0.011195 is 3.4% of average load 0.327354 LDB: TIME 54949.2 LOAD: AVG 0.327354 MAX 0.350114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54949.2 LOAD: AVG 0.327354 MAX 0.350114 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54949.2 LOAD: AVG 0.327354 MAX 0.344863 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54949.2 LDB: =============== DONE WITH MIGRATION ================ 54949.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44611000 -96.3665 156.277 -158.297 156.277 -129.678 -402.135 -158.297 -402.135 444.763 GPRESSURE: 44611000 -122.668 -92.4044 -205.978 38.6416 -0.759695 -241.882 -245.939 -391.494 369.42 PRESSAVG: 44611000 36.8225 10.8184 48.1363 10.8184 -18.1199 -45.8692 48.1363 -45.8692 -0.814032 GPRESSAVG: 44611000 36.3848 8.7202 47.557 12.1642 -17.7563 -46.1749 51.3816 -43.8353 -0.84038 TIMING: 44611000 CPU: 54951, 0.00918384/step Wall: 54951, 0.00918384/step, 13.7477 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44611000 1913.8059 10518.7869 6913.5484 91.2588 -81309.3365 482.4430 0.0000 0.0000 24514.2819 -36875.2116 311.5307 -61389.4935 -36695.3611 310.9970 72.9061 81.9972 350833.7883 5.9628 5.9294 PRESSURE: 44611500 -130.38 -66.6426 504.806 -66.6426 -195.899 292.979 504.806 292.979 272.306 GPRESSURE: 44611500 35.5658 -32.0614 526.131 -101.524 -252.299 254.065 542.869 318.026 192.797 PRESSAVG: 44611500 21.4275 13.3021 9.79181 13.3021 -8.16641 -9.94283 9.79181 -9.94283 -0.177351 GPRESSAVG: 44611500 19.8062 14.563 11.208 15.5196 -6.61336 -10.2184 11.1536 -9.65342 -2.03297 TIMING: 44611500 CPU: 54955.6, 0.00931396/step Wall: 54955.6, 0.00931395/step, 13.9412 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44611500 1933.9267 10555.5459 6851.1857 83.6847 -81204.4647 562.4923 0.0000 0.0000 24473.6170 -36744.0123 311.0139 -61217.6293 -36572.0361 311.0529 -17.9907 -7.9785 351931.0900 4.3612 3.7200 PRESSURE: 44612000 -260.545 7.33743 222.57 7.33743 -447.832 5.19651 222.57 5.19651 -280.375 GPRESSURE: 44612000 -326.638 166.443 119.888 -163.199 -338.908 -38.9453 308.37 18.0433 -209.932 PRESSAVG: 44612000 13.9424 -8.33945 91.0409 -8.33945 29.4944 12.6544 91.0409 12.6544 -10.4885 GPRESSAVG: 44612000 11.2694 -9.97133 90.2792 -9.14552 29.9621 12.3737 90.1269 12.2522 -10.0735 TIMING: 44612000 CPU: 54960.2, 0.00921594/step Wall: 54960.2, 0.00921594/step, 13.7932 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44612000 1953.3849 10527.7215 6800.1093 85.9872 -81270.4607 494.5971 0.0000 0.0000 24642.0874 -36766.5731 313.1549 -61408.6606 -36585.8585 311.7308 -329.5837 -291.8264 350589.2054 10.9828 10.3860 LDB: ============= START OF LOAD BALANCING ============== 54963.6 LDB: ============== END OF LOAD BALANCING =============== 54963.6 LDB: =============== DONE WITH MIGRATION ================ 54963.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54964 LDB: Largest compute 454 load 0.042413 is 13.0% of average load 0.326258 LDB: Average compute 0.011195 is 3.4% of average load 0.326258 LDB: TIME 54964 LOAD: AVG 0.326258 MAX 0.350581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54964 LOAD: AVG 0.326258 MAX 0.350581 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54964 LOAD: AVG 0.326258 MAX 0.343673 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54964 LDB: =============== DONE WITH MIGRATION ================ 54964 Info: useSync: 1 useProxySync: 0 PRESSURE: 44612500 71.6739 -297.935 27.1935 -297.935 -221.74 115.405 27.1935 115.405 -63.8233 GPRESSURE: 44612500 80.915 -240.929 165.602 -297.718 -143.383 203.72 -0.391481 81.5243 -81.7161 PRESSAVG: 44612500 34.0864 -5.17819 1.21299 -5.17819 -33.9475 26.5647 1.21299 26.5647 0.250587 GPRESSAVG: 44612500 34.6868 -3.51399 3.8038 -3.74474 -34.4418 25.659 -0.864246 27.2767 -0.882389 TIMING: 44612500 CPU: 54964.9, 0.00924371/step Wall: 54964.9, 0.00924371/step, 13.8335 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44612500 1916.6814 10481.8855 6826.6910 86.2663 -81408.4610 703.1620 0.0000 0.0000 24603.5815 -36790.1935 312.6655 -61393.7750 -36614.4470 310.9397 -71.2963 -48.0613 350246.4821 0.1298 -0.2125 PRESSURE: 44613000 -7.45333 285.872 -207.144 285.872 472.768 7.37258 -207.144 7.37258 597.99 GPRESSURE: 44613000 42.9485 32.2255 9.28954 146.068 444.214 11.2013 -245.238 1.15836 561.163 PRESSAVG: 44613000 83.7715 -19.0612 10.6573 -19.0612 -30.2255 -51.3136 10.6573 -51.3136 26.0168 GPRESSAVG: 44613000 84.1255 -19.4405 10.4658 -20.3051 -30.8065 -50.7854 9.5129 -53.3848 27.7539 TIMING: 44613000 CPU: 54969.5, 0.0092685/step Wall: 54969.5, 0.00926851/step, 13.8693 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44613000 1858.2333 10488.1880 6871.8622 77.6306 -81302.6834 633.1517 0.0000 0.0000 24153.3336 -37220.2840 306.9437 -61373.6176 -37046.3267 310.8343 354.4350 349.4420 349624.5691 26.5209 27.0243 PRESSURE: 44613500 154.773 -234.449 260.983 -234.449 -13.2041 121.755 260.983 121.755 135.456 GPRESSURE: 44613500 92.7061 -251.609 141.567 -253.996 114.397 192.03 487.569 216.999 135.128 PRESSAVG: 44613500 -19.0246 9.93413 37.334 9.93413 14.4153 -39.0534 37.334 -39.0534 8.29443 GPRESSAVG: 44613500 -18.1395 10.4945 38.2197 10.1407 14.4193 -39.54 36.9928 -39.1322 5.8894 TIMING: 44613500 CPU: 54974.1, 0.00922632/step Wall: 54974.1, 0.00922632/step, 13.8049 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44613500 1862.8171 10302.6389 6832.8612 91.0566 -81687.5451 911.8277 0.0000 0.0000 24385.0127 -37301.3308 309.8879 -61686.3435 -37124.8186 308.7091 92.3416 114.0769 349904.1052 1.2284 0.7231 LDB: ============= START OF LOAD BALANCING ============== 54978.4 LDB: ============== END OF LOAD BALANCING =============== 54978.4 LDB: =============== DONE WITH MIGRATION ================ 54978.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54978.8 LDB: Largest compute 3083 load 0.041923 is 12.8% of average load 0.326702 LDB: Average compute 0.011176 is 3.4% of average load 0.326702 LDB: TIME 54978.8 LOAD: AVG 0.326702 MAX 0.355835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54978.8 LOAD: AVG 0.326702 MAX 0.355835 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54978.8 LOAD: AVG 0.326702 MAX 0.344214 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54978.8 LDB: =============== DONE WITH MIGRATION ================ 54978.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44614000 -58.6378 59.522 131.657 59.522 -57.8333 178.72 131.657 178.72 -11.2519 GPRESSURE: 44614000 -40.0501 139.751 131.891 165.764 -28.6825 70.3317 121.932 83.9558 19.9205 PRESSAVG: 44614000 42.8624 44.3781 15.6674 44.3781 -28.2513 53.0938 15.6674 53.0938 10.3695 GPRESSAVG: 44614000 42.9239 44.358 14.6268 40.5201 -28.5544 52.7689 16.4676 53.9688 11.6935 TIMING: 44614000 CPU: 54978.7, 0.00928649/step Wall: 54978.7, 0.00928649/step, 13.8936 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44614000 1972.6200 10462.3090 6864.2635 86.6794 -81296.9499 605.8281 0.0000 0.0000 24414.3819 -36890.8680 310.2611 -61305.2499 -36700.1274 309.9158 -42.5744 -16.2707 350416.7804 8.3269 8.6877 PRESSURE: 44614500 349.672 167.113 216.029 167.113 -269.457 346.396 216.029 346.396 283.339 GPRESSURE: 44614500 411.032 240.762 146.632 -35.8096 -144.716 342.189 257.572 228.547 230.256 PRESSAVG: 44614500 42.4218 32.1405 4.17258 32.1405 -55.0276 3.4053 4.17258 3.4053 13.5334 GPRESSAVG: 44614500 40.5313 31.4171 5.08679 34.4248 -54.9558 3.59206 4.37991 3.6901 11.7971 TIMING: 44614500 CPU: 54983.4, 0.00923459/step Wall: 54983.4, 0.00923459/step, 13.8147 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44614500 1875.4764 10340.8687 6872.5368 90.0523 -81661.2691 623.7521 0.0000 0.0000 24631.7977 -37226.7851 313.0241 -61858.5828 -37031.1856 310.7588 121.1843 165.5241 349898.0410 0.3092 -0.8758 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 -28.6897 -139.944 167.68 -139.944 154.343 -49.5855 167.68 -49.5855 -888.955 GPRESSURE: 44615000 63.8225 -15.7862 220.077 -54.6019 36.9368 -31.0051 317.163 -57.7793 -747.693 PRESSAVG: 44615000 34.2968 6.1324 21.5588 6.1324 20.8926 10.4537 21.5588 10.4537 5.27216 GPRESSAVG: 44615000 34.4708 5.22848 22.4486 6.80093 21.5051 9.34164 23.4057 10.9828 4.72347 TIMING: 44615000 CPU: 54988, 0.00926188/step Wall: 54988, 0.00926188/step, 13.8542 hours remaining, 3914.058594 MB of memory 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 1887.9148 10390.0905 6887.5762 83.0619 -81421.1889 482.2935 0.0000 0.0000 24647.6918 -37042.5602 313.2261 -61690.2519 -36857.2843 310.6261 -254.4340 -215.6445 350323.6850 20.1538 20.2331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44615000 LDB: ============= START OF LOAD BALANCING ============== 54993.2 LDB: ============== END OF LOAD BALANCING =============== 54993.2 LDB: =============== DONE WITH MIGRATION ================ 54993.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54993.6 LDB: Largest compute 454 load 0.043972 is 13.4% of average load 0.327852 LDB: Average compute 0.011206 is 3.4% of average load 0.327852 LDB: TIME 54993.6 LOAD: AVG 0.327852 MAX 0.351186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 54993.6 LOAD: AVG 0.327852 MAX 0.351186 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 54993.6 LOAD: AVG 0.327852 MAX 0.3456 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 54993.6 LDB: =============== DONE WITH MIGRATION ================ 54993.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44615500 -394.033 28.3683 -132.788 28.3683 262.941 -197.338 -132.788 -197.338 -180.549 GPRESSURE: 44615500 -215.704 20.0095 -177.784 -66.5343 168.635 -278.025 -73.6872 -293.233 -128.401 PRESSAVG: 44615500 -71.3193 15.9798 26.8576 15.9798 32.0277 -67.3698 26.8576 -67.3698 -3.94421 GPRESSAVG: 44615500 -69.5509 14.0921 25.5377 15.7734 31.6538 -65.9763 24.787 -67.8579 -3.21955 TIMING: 44615500 CPU: 54992.6, 0.00922149/step Wall: 54992.6, 0.00922149/step, 13.7925 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44615500 1912.7967 10584.2209 6899.3779 82.9817 -81466.4620 629.4270 0.0000 0.0000 24305.8705 -37051.7873 308.8822 -61357.6578 -36873.7518 310.8932 -103.8805 -58.4901 349570.8544 -14.4119 -13.7055 PRESSURE: 44616000 115.89 78.2497 -119.14 78.2497 338.675 -132.534 -119.14 -132.534 115.072 GPRESSURE: 44616000 92.5831 158.023 -140.794 152.818 395.692 -199.087 -71.9464 -126.114 147.099 PRESSAVG: 44616000 -32.0466 28.9429 -44.9289 28.9429 21.2673 -20.529 -44.9289 -20.529 -12.0913 GPRESSAVG: 44616000 -31.3379 31.3712 -44.9987 28.7601 20.8156 -21.2384 -44.0808 -20.53 -11.8446 TIMING: 44616000 CPU: 54997.2, 0.0092435/step Wall: 54997.2, 0.0092435/step, 13.8242 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44616000 1926.0819 10499.0090 6890.6082 74.7816 -81524.8737 717.6888 0.0000 0.0000 24310.9254 -37105.7789 308.9464 -61416.7043 -36920.3875 310.0913 189.8791 211.7912 348204.2566 -7.6235 -7.4556 PRESSURE: 44616500 175.386 49.494 -196.4 49.494 152.052 -14.9544 -196.4 -14.9544 -349.521 GPRESSURE: 44616500 286.511 -157.637 -195.865 136.352 55.3372 -8.00285 -371.313 41.0208 -309.566 PRESSAVG: 44616500 -18.1385 18.9911 1.96973 18.9911 51.4105 8.5503 1.96973 8.5503 -23.5388 GPRESSAVG: 44616500 -18.006 17.9637 3.33065 18.1401 51.3025 8.52577 1.68925 7.47356 -23.8658 TIMING: 44616500 CPU: 55001.8, 0.00923113/step Wall: 55001.8, 0.00923112/step, 13.8044 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44616500 1920.4816 10407.4745 6900.3281 88.8326 -81551.7489 783.0843 0.0000 0.0000 24492.6882 -36958.8596 311.2563 -61451.5478 -36779.1140 310.1487 -7.3610 10.7609 350684.4064 3.2444 3.1436 LDB: ============= START OF LOAD BALANCING ============== 55008 LDB: ============== END OF LOAD BALANCING =============== 55008 LDB: =============== DONE WITH MIGRATION ================ 55008 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55008.4 LDB: Largest compute 454 load 0.044824 is 13.7% of average load 0.327480 LDB: Average compute 0.011201 is 3.4% of average load 0.327480 LDB: TIME 55008.4 LOAD: AVG 0.32748 MAX 0.354457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55008.4 LOAD: AVG 0.32748 MAX 0.354457 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55008.4 LOAD: AVG 0.32748 MAX 0.344739 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55008.4 LDB: =============== DONE WITH MIGRATION ================ 55008.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44617000 92.191 -116.393 97.3678 -116.393 206.915 248.504 97.3678 248.504 10.4141 GPRESSURE: 44617000 -27.0002 -288.894 -3.57673 -166.103 218.048 197.016 135.238 95.9051 131.894 PRESSAVG: 44617000 -8.20355 5.01867 -11.1204 5.01867 11.4565 37.9665 -11.1204 37.9665 -14.5187 GPRESSAVG: 44617000 -8.95646 6.53822 -11.1745 4.96433 10.5179 36.0006 -9.30139 40.185 -15.2255 TIMING: 44617000 CPU: 55006.5, 0.00925136/step Wall: 55006.5, 0.00925136/step, 13.8334 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44617000 1924.2940 10525.1059 6868.7991 91.1763 -81402.7830 717.5459 0.0000 0.0000 24494.7843 -36781.0776 311.2829 -61275.8619 -36602.7253 310.0973 103.1735 107.6473 349965.2044 -3.7552 -4.5547 PRESSURE: 44617500 -111.525 130.654 100.015 130.654 -83.4732 -415.67 100.015 -415.67 -51.8631 GPRESSURE: 44617500 -80.4131 315.897 391.203 152.774 -81.1047 -231.634 180.623 -294.227 -2.69421 PRESSAVG: 44617500 26.9358 -27.2026 -10.1876 -27.2026 -8.12975 56.9909 -10.1876 56.9909 -49.2214 GPRESSAVG: 44617500 25.3599 -26.7667 -10.1955 -27.2833 -7.38296 55.7021 -10.2181 55.7163 -48.0042 TIMING: 44617500 CPU: 55011.1, 0.00919904/step Wall: 55011.1, 0.00919904/step, 13.7538 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44617500 1983.9621 10414.3541 6931.1102 88.1086 -81549.5995 874.3303 0.0000 0.0000 24424.5530 -36833.1811 310.3904 -61257.7341 -36661.5697 312.2937 -82.2870 -54.7373 349399.6464 -10.1384 -10.0091 PRESSURE: 44618000 -611.285 -46.1073 69.9764 -46.1073 -88.5114 174.77 69.9764 174.77 -129.406 GPRESSURE: 44618000 -460.042 -16.4928 198.608 -30.4775 -182.064 59.6361 27.6827 16.6014 -103.773 PRESSAVG: 44618000 -13.5364 9.02099 72.0667 9.02099 15.9018 3.77406 72.0667 3.77406 -19.8841 GPRESSAVG: 44618000 -13.6937 10.3061 72.6253 9.42321 15.7141 3.44453 71.3509 2.77127 -20.1468 TIMING: 44618000 CPU: 55015.7, 0.00921013/step Wall: 55015.7, 0.00921013/step, 13.7692 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44618000 1922.9768 10297.2886 6821.6475 92.1750 -81188.7558 408.6087 0.0000 0.0000 24322.0824 -37323.9768 309.0882 -61646.0591 -37150.4536 310.1502 -276.4009 -248.6264 350068.7431 -5.8396 -6.0421 PRESSURE: 44618500 -24.971 -276.083 342.418 -276.083 89.5421 169.638 342.418 169.638 -433.446 GPRESSURE: 44618500 -55.1942 -270.998 314.834 -268.71 144.121 80.0254 48.8876 -23.1623 -399.026 PRESSAVG: 44618500 -16.6514 20.5372 31.3033 20.5372 -7.11599 -16.7393 31.3033 -16.7393 -12.2508 GPRESSAVG: 44618500 -17.3707 21.0091 32.04 21.0825 -6.64547 -18.1383 31.9708 -16.9346 -11.5434 TIMING: 44618500 CPU: 55020.3, 0.00921078/step Wall: 55020.3, 0.00921078/step, 13.7688 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44618500 1895.1310 10401.2619 6871.1733 88.5793 -81799.6142 897.2563 0.0000 0.0000 24652.3776 -36993.8347 313.2856 -61646.2124 -36812.8777 309.9374 -122.9582 -103.3664 351041.2859 -12.0060 -11.8532 LDB: ============= START OF LOAD BALANCING ============== 55022.7 LDB: ============== END OF LOAD BALANCING =============== 55022.7 LDB: =============== DONE WITH MIGRATION ================ 55022.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55023.1 LDB: Largest compute 3083 load 0.042662 is 13.0% of average load 0.327182 LDB: Average compute 0.011181 is 3.4% of average load 0.327182 LDB: TIME 55023.1 LOAD: AVG 0.327182 MAX 0.350734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55023.1 LOAD: AVG 0.327182 MAX 0.350734 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55023.1 LOAD: AVG 0.327182 MAX 0.344929 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55023.1 LDB: =============== DONE WITH MIGRATION ================ 55023.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44619000 238.007 195.457 90.33 195.457 -23.9049 -11.8671 90.33 -11.8671 138.415 GPRESSURE: 44619000 175.177 246.77 74.4994 87.1846 -65.4372 -66.6431 89.9803 -60.1972 222.286 PRESSAVG: 44619000 58.2343 16.0334 58.5844 16.0334 -84.6494 18.8498 58.5844 18.8498 26.8609 GPRESSAVG: 44619000 58.6764 14.9406 58.2883 16.6418 -85.7823 19.6648 58.736 17.782 25.5319 TIMING: 44619000 CPU: 55024.9, 0.00922266/step Wall: 55024.9, 0.00922266/step, 13.7853 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44619000 1851.5574 10548.6403 6857.5989 89.5597 -81669.9454 853.6265 0.0000 0.0000 24444.4525 -37024.5101 310.6433 -61468.9626 -36849.8807 310.3359 117.5058 110.6752 350275.0697 0.1486 -0.5247 PRESSURE: 44619500 113.503 -222.065 182.274 -222.065 526.379 45.495 182.274 45.495 3.88759 GPRESSURE: 44619500 90.1133 30.8208 217.748 -197.735 603.395 -51.3076 -2.16097 101.404 25.6797 PRESSAVG: 44619500 -56.0916 -38.3183 32.9332 -38.3183 47.9463 0.359347 32.9332 0.359347 4.86618 GPRESSAVG: 44619500 -56.2056 -40.3267 32.8523 -39.2261 48.724 -0.95251 31.5786 2.25952 3.32908 TIMING: 44619500 CPU: 55029.5, 0.00926529/step Wall: 55029.5, 0.00926529/step, 13.8477 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44619500 1921.7416 10414.8520 6817.5642 89.0248 -81280.6042 686.8767 0.0000 0.0000 24521.4750 -36829.0700 311.6221 -61350.5450 -36661.7587 311.5131 214.5898 239.7293 350867.5210 -1.0930 -1.3842 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 92.1757 288.464 -10.2983 288.464 653.089 57.6165 -10.2983 57.6165 241.201 GPRESSURE: 44620000 159.159 326.751 -103.343 293.557 628.868 25.3842 -81.6256 105.357 314.428 PRESSAVG: 44620000 -0.186902 -11.6428 -6.53746 -11.6428 -21.7788 62.0797 -6.53746 62.0797 25.6075 GPRESSAVG: 44620000 0.849196 -10.652 -5.8329 -13.4554 -24.1866 62.3436 -5.55684 63.817 25.5111 TIMING: 44620000 CPU: 55034.2, 0.00926789/step Wall: 55034.2, 0.00926789/step, 13.8504 hours remaining, 3914.058594 MB of memory 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 1891.8093 10505.2646 6904.8047 98.0619 -81409.5375 642.0267 0.0000 0.0000 24516.1059 -36851.4645 311.5539 -61367.5704 -36673.4790 310.9276 328.8220 367.4850 349335.4167 1.2139 0.7246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44620000 LDB: ============= START OF LOAD BALANCING ============== 55037.5 LDB: ============== END OF LOAD BALANCING =============== 55037.5 LDB: =============== DONE WITH MIGRATION ================ 55037.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55037.9 LDB: Largest compute 3083 load 0.043338 is 13.2% of average load 0.327500 LDB: Average compute 0.011224 is 3.4% of average load 0.327500 LDB: TIME 55037.9 LOAD: AVG 0.3275 MAX 0.360171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55037.9 LOAD: AVG 0.3275 MAX 0.360171 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55037.9 LOAD: AVG 0.3275 MAX 0.345296 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55037.9 LDB: =============== DONE WITH MIGRATION ================ 55037.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44620500 196.641 680.363 -429.781 680.363 286.616 326.265 -429.781 326.265 -26.7903 GPRESSURE: 44620500 355.287 634.566 -261.539 556.901 163.381 290.805 -337.083 304.464 16.0684 PRESSAVG: 44620500 2.94103 -9.54552 -15.8403 -9.54552 8.05347 19.7284 -15.8403 19.7284 -13.5714 GPRESSAVG: 44620500 2.08357 -10.3508 -17.0043 -10.1541 8.38027 20.2421 -15.8569 18.1317 -13.627 TIMING: 44620500 CPU: 55038.8, 0.00927729/step Wall: 55038.8, 0.00927729/step, 13.8631 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44620500 1912.2680 10438.6773 6826.8108 91.5462 -81510.0454 746.3109 0.0000 0.0000 24210.6879 -37283.7442 307.6726 -61494.4321 -37118.9765 310.3515 152.1555 178.2456 350345.3861 -0.8590 -1.0544 PRESSURE: 44621000 -450.487 -71.6765 -129.924 -71.6765 -28.0437 -230.199 -129.924 -230.199 -240.815 GPRESSURE: 44621000 -364.124 -187.256 -301.138 -110.629 -121.831 -158.795 -75.9338 -16.3213 -213.405 PRESSAVG: 44621000 -0.411208 43.538 16.5206 43.538 0.374234 -0.331745 16.5206 -0.331745 5.45331 GPRESSAVG: 44621000 -1.0373 43.7921 15.484 42.6299 1.98389 -2.49059 16.8072 -3.75552 5.26598 TIMING: 44621000 CPU: 55043.5, 0.00931393/step Wall: 55043.5, 0.00931393/step, 13.9166 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44621000 1843.1094 10462.6744 6856.3975 88.9618 -81230.9101 525.6144 0.0000 0.0000 24382.0089 -37072.1436 309.8497 -61454.1525 -36890.1408 309.7288 -239.7818 -233.1201 351447.6123 1.8054 2.0709 PRESSURE: 44621500 6.49861 -87.0583 -314.362 -87.0583 -164.031 -291.859 -314.362 -291.859 -250.267 GPRESSURE: 44621500 88.4087 -65.3405 -333.195 -47.4795 -137.477 -305.036 -204.138 -458.726 -285.887 PRESSAVG: 44621500 -4.56133 6.11412 -19.3391 6.11412 -22.3174 18.8436 -19.3391 18.8436 20.9936 GPRESSAVG: 44621500 -4.96998 8.97947 -20.285 6.76951 -20.7164 20.402 -17.2427 17.7268 20.5031 TIMING: 44621500 CPU: 55048.1, 0.00924326/step Wall: 55048.1, 0.00924326/step, 13.8097 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44621500 1873.7269 10427.9201 6877.9379 90.9095 -81256.8758 526.4689 0.0000 0.0000 24480.2361 -36979.6764 311.0980 -61459.9126 -36799.4292 311.2535 -135.9330 -111.6518 350266.0669 -1.9617 -1.7278 LDB: ============= START OF LOAD BALANCING ============== 55052.4 LDB: ============== END OF LOAD BALANCING =============== 55052.4 LDB: =============== DONE WITH MIGRATION ================ 55052.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55052.8 LDB: Largest compute 590 load 0.042778 is 13.0% of average load 0.328586 LDB: Average compute 0.011205 is 3.4% of average load 0.328586 LDB: TIME 55052.8 LOAD: AVG 0.328586 MAX 0.355339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55052.8 LOAD: AVG 0.328586 MAX 0.355339 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55052.8 LOAD: AVG 0.328586 MAX 0.345857 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55052.8 LDB: =============== DONE WITH MIGRATION ================ 55052.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44622000 157.192 117.226 20.7394 117.226 -699.623 321.035 20.7394 321.035 152.458 GPRESSURE: 44622000 203.24 183.83 -192.166 -4.94245 -662.586 314.708 131.731 302.157 132.1 PRESSAVG: 44622000 67.8473 30.1493 -24.1346 30.1493 -26.09 25.7371 -24.1346 25.7371 -18.2044 GPRESSAVG: 44622000 67.7511 28.651 -23.6785 28.2101 -25.3767 26.3427 -26.347 25.5679 -19.697 TIMING: 44622000 CPU: 55052.7, 0.00923816/step Wall: 55052.7, 0.00923816/step, 13.8008 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44622000 1931.1649 10562.3368 6917.1088 76.4782 -81458.0372 584.2823 0.0000 0.0000 24381.1673 -37005.4990 309.8390 -61386.6663 -36829.3824 309.9777 -129.9912 -109.0820 350282.2296 7.8510 7.5591 PRESSURE: 44622500 -433.288 -64.4032 253.167 -64.4032 -661.277 342.359 253.167 342.359 -561.432 GPRESSURE: 44622500 -446.309 -103.589 193.249 24.2041 -541.435 263.618 45.1598 311.019 -568.574 PRESSAVG: 44622500 -36.8771 8.25754 -49.6673 8.25754 14.2106 -2.60308 -49.6673 -2.60308 9.20713 GPRESSAVG: 44622500 -37.9757 8.72191 -49.5692 9.69361 13.1278 -4.60696 -49.8963 -2.86689 10.5881 TIMING: 44622500 CPU: 55057.3, 0.00925211/step Wall: 55057.3, 0.00925211/step, 13.8203 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44622500 1895.5411 10381.0202 6846.8536 74.7106 -81231.2772 448.9205 0.0000 0.0000 24775.4829 -36808.7483 314.8501 -61584.2312 -36623.0434 310.8358 -551.9990 -518.7727 350650.0555 -4.4865 -4.7533 PRESSURE: 44623000 53.8117 -165.001 306.395 -165.001 197.676 74.7684 306.395 74.7684 490.879 GPRESSURE: 44623000 63.9678 -91.5595 307.902 -62.0683 296.491 79.1634 368.353 73.0255 422.58 PRESSAVG: 44623000 67.6667 -54.6194 24.2195 -54.6194 -7.94234 50.8057 24.2195 50.8057 13.4413 GPRESSAVG: 44623000 66.1627 -56.0296 22.9394 -54.3904 -8.32906 51.5167 23.4696 50.6541 13.9692 TIMING: 44623000 CPU: 55062, 0.00925981/step Wall: 55062, 0.00925981/step, 13.8305 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44623000 1834.3556 10472.6550 6896.3401 87.9304 -81514.6571 644.5705 0.0000 0.0000 24452.0251 -37126.7804 310.7395 -61578.8055 -36941.3714 310.8311 247.4557 261.0128 349366.3832 24.3885 23.9343 LDB: ============= START OF LOAD BALANCING ============== 55067.2 LDB: ============== END OF LOAD BALANCING =============== 55067.2 LDB: =============== DONE WITH MIGRATION ================ 55067.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55067.6 LDB: Largest compute 3084 load 0.043802 is 13.3% of average load 0.328405 LDB: Average compute 0.011225 is 3.4% of average load 0.328405 LDB: TIME 55067.6 LOAD: AVG 0.328405 MAX 0.354468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55067.6 LOAD: AVG 0.328405 MAX 0.354468 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55067.6 LOAD: AVG 0.328405 MAX 0.345974 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55067.6 LDB: =============== DONE WITH MIGRATION ================ 55067.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44623500 4.0124 -14.7768 478.618 -14.7768 505.755 -51.9427 478.618 -51.9427 382.926 GPRESSURE: 44623500 52.6507 -12.3362 423.638 -22.3869 610.699 -77.5984 416.853 -78.0807 267.496 PRESSAVG: 44623500 17.9583 -13.9909 0.243822 -13.9909 9.2755 -4.98722 0.243822 -4.98722 -2.09064 GPRESSAVG: 44623500 16.0677 -15.2939 1.5265 -15.5489 8.46103 -6.11004 -1.68429 -4.67483 -2.03823 TIMING: 44623500 CPU: 55066.6, 0.00927774/step Wall: 55066.6, 0.00927774/step, 13.856 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44623500 1919.0601 10496.4370 6923.9313 91.0509 -81432.1335 684.3052 0.0000 0.0000 24478.1820 -36839.1669 311.0719 -61317.3489 -36658.1979 310.8985 297.5647 310.2818 350233.6868 8.3810 7.4969 PRESSURE: 44624000 -589.217 125.11 -172.996 125.11 444.779 87.3759 -172.996 87.3759 276.08 GPRESSURE: 44624000 -580.361 66.3588 -28.0164 -28.0324 409.825 170.593 37.6529 82.4812 311.55 PRESSAVG: 44624000 -9.69759 -17.083 -11.2666 -17.083 44.6154 -25.1219 -11.2666 -25.1219 12.5174 GPRESSAVG: 44624000 -10.118 -18.4488 -11.1277 -17.7958 44.604 -25.7813 -11.0123 -25.0549 13.2119 TIMING: 44624000 CPU: 55071.2, 0.00925849/step Wall: 55071.2, 0.00925848/step, 13.826 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44624000 1959.1797 10478.2859 6887.8367 92.5679 -81443.5433 609.9312 0.0000 0.0000 24505.9854 -36909.7565 311.4253 -61415.7419 -36726.4295 311.4636 43.8805 47.0047 350837.2150 15.8117 15.8993 PRESSURE: 44624500 -353.801 -118.628 95.5317 -118.628 -111.859 3.56567 95.5317 3.56567 -412.947 GPRESSURE: 44624500 -243.656 65.805 -68.9306 -166.694 -172.669 19.4923 312.046 77.1958 -336.188 PRESSAVG: 44624500 -37.6042 5.38666 -4.59048 5.38666 26.1712 -34.812 -4.59048 -34.812 -20.3835 GPRESSAVG: 44624500 -37.7212 8.16686 -7.01271 5.03604 28.5543 -34.3801 -4.85996 -37.3616 -20.7448 TIMING: 44624500 CPU: 55075.9, 0.00934824/step Wall: 55075.9, 0.00934825/step, 13.9588 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44624500 1856.2967 10520.9769 6920.0004 104.6894 -81298.3056 577.1686 0.0000 0.0000 24213.0534 -37106.1202 307.7026 -61319.1737 -36931.3167 310.4039 -292.8693 -250.8377 352525.1926 -10.6055 -9.9706 LDB: ============= START OF LOAD BALANCING ============== 55082.1 LDB: ============== END OF LOAD BALANCING =============== 55082.1 LDB: =============== DONE WITH MIGRATION ================ 55082.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55082.4 LDB: Largest compute 590 load 0.041877 is 12.8% of average load 0.328176 LDB: Average compute 0.011211 is 3.4% of average load 0.328176 LDB: TIME 55082.4 LOAD: AVG 0.328176 MAX 0.355565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55082.4 LOAD: AVG 0.328176 MAX 0.355565 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55082.5 LOAD: AVG 0.328176 MAX 0.345813 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55082.5 LDB: =============== DONE WITH MIGRATION ================ 55082.5 Info: useSync: 1 useProxySync: 0 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 -211.66 -131.555 -39.9927 -131.555 -59.0098 205.5 -39.9927 205.5 -878.097 GPRESSURE: 44625000 -108.748 -78.2125 128.992 10.9113 -99.8338 227.974 61.2342 250.517 -886.551 PRESSAVG: 44625000 -24.283 -4.34258 81.0726 -4.34258 32.0543 -30.3783 81.0726 -30.3783 10.4203 GPRESSAVG: 44625000 -23.8694 -5.85658 81.0798 -4.84482 31.4243 -30.1819 80.8385 -30.5252 9.56658 TIMING: 44625000 CPU: 55080.6, 0.0093379/step Wall: 55080.6, 0.0093379/step, 13.942 hours remaining, 3914.058594 MB of memory 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 1889.2516 10465.2950 6919.6863 87.5008 -81152.4967 431.0341 0.0000 0.0000 24153.2579 -37206.4709 306.9427 -61359.7288 -37032.9933 308.5813 -382.9223 -365.0441 350727.4783 6.0639 5.7072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44625000 PRESSURE: 44625500 9.12402 -545.16 149.798 -545.16 84.1935 285.784 149.798 285.784 -167.172 GPRESSURE: 44625500 2.12558 -185.777 139.143 -593.962 24.8992 179.22 250.906 170.108 -77.4865 PRESSAVG: 44625500 47.8543 29.5892 33.6467 29.5892 -35.7944 4.28723 33.6467 4.28723 -3.37076 GPRESSAVG: 44625500 49.0504 31.1202 32.478 28.8184 -35.2967 2.61845 32.9232 4.74759 -2.45401 TIMING: 44625500 CPU: 55085.2, 0.00923093/step Wall: 55085.2, 0.00923093/step, 13.781 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44625500 1876.0976 10335.4447 6896.0162 96.1828 -81851.6982 735.6903 0.0000 0.0000 24455.6218 -37456.6448 310.7852 -61912.2666 -37267.0413 307.7802 -24.6183 -16.8206 349629.3209 2.8964 3.7666 PRESSURE: 44626000 -174.246 25.1107 62.3203 25.1107 11.8072 37.9649 62.3203 37.9649 -179.269 GPRESSURE: 44626000 -47.895 407.837 41.5904 117.237 -56.453 -10.746 113.08 -86.4082 -127.893 PRESSAVG: 44626000 -38.2799 22.0723 56.5091 22.0723 40.7607 49.8442 56.5091 49.8442 3.66566 GPRESSAVG: 44626000 -35.7239 22.6642 56.2151 23.7556 41.3958 48.7923 56.6394 49.089 3.3878 TIMING: 44626000 CPU: 55089.8, 0.00924718/step Wall: 55089.8, 0.00924718/step, 13.804 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44626000 1842.4982 10354.0349 6936.1705 88.4529 -81911.4485 932.7384 0.0000 0.0000 24440.3589 -37317.1946 310.5913 -61757.5535 -37138.8184 308.4425 -113.9026 -77.4136 351689.5087 2.0488 3.0199 PRESSURE: 44626500 -597.874 -269.267 -3.86119 -269.267 20.7856 -15.0361 -3.86119 -15.0361 -240.334 GPRESSURE: 44626500 -571.26 -175.463 -39.2412 -278.059 12.3337 -111.584 11.1709 -25.9171 -206.787 PRESSAVG: 44626500 39.3916 28.9915 50.8949 28.9915 -18.536 16.5996 50.8949 16.5996 7.38182 GPRESSAVG: 44626500 39.6757 29.7556 52.336 27.2685 -18.854 16.1074 51.017 16.4786 7.18217 TIMING: 44626500 CPU: 55094.4, 0.00921889/step Wall: 55094.4, 0.00921889/step, 13.7605 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44626500 1989.2508 10417.2017 6957.5303 83.6913 -81415.9274 658.5293 0.0000 0.0000 24286.1052 -37023.6187 308.6310 -61309.7239 -36856.6227 310.0400 -272.4741 -255.2380 350987.9819 9.4125 9.3346 LDB: ============= START OF LOAD BALANCING ============== 55096.9 LDB: ============== END OF LOAD BALANCING =============== 55096.9 LDB: =============== DONE WITH MIGRATION ================ 55096.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55097.2 LDB: Largest compute 3084 load 0.043682 is 13.3% of average load 0.328777 LDB: Average compute 0.011203 is 3.4% of average load 0.328777 LDB: TIME 55097.2 LOAD: AVG 0.328777 MAX 0.356766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55097.2 LOAD: AVG 0.328777 MAX 0.356766 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55097.2 LOAD: AVG 0.328777 MAX 0.346307 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55097.2 LDB: =============== DONE WITH MIGRATION ================ 55097.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44627000 -563.425 58.436 -1.69781 58.436 -487.489 315.526 -1.69781 315.526 231.965 GPRESSURE: 44627000 -618.208 -60.0676 -97.4357 -91.3374 -334.807 316.135 0.732907 244.054 163.124 PRESSAVG: 44627000 -40.6072 81.2805 14.7607 81.2805 71.7174 -4.66067 14.7607 -4.66067 -0.0342585 GPRESSAVG: 44627000 -40.2469 79.7299 13.7971 82.1218 71.4435 -4.8257 15.8978 -3.41443 0.995981 TIMING: 44627000 CPU: 55099, 0.00920553/step Wall: 55099, 0.00920554/step, 13.7393 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44627000 1945.5513 10283.6090 6893.1105 92.4833 -81211.3697 574.0410 0.0000 0.0000 24211.9519 -37210.6226 307.6886 -61422.5745 -37032.2656 309.8869 -272.9828 -263.2969 351404.5384 10.3587 10.7308 PRESSURE: 44627500 -354.18 215.568 -45.6059 215.568 537.699 231.199 -45.6059 231.199 -405.194 GPRESSURE: 44627500 -263.633 264.241 -90.8363 67.326 384.834 220.171 -74.7191 99.7017 -302.201 PRESSAVG: 44627500 -79.3854 2.97437 -16.3301 2.97437 85.966 25.341 -16.3301 25.341 -9.91931 GPRESSAVG: 44627500 -81.1098 4.52362 -15.0564 1.56419 86.4234 26.4385 -16.4894 23.8729 -9.85229 TIMING: 44627500 CPU: 55103.6, 0.00923877/step Wall: 55103.6, 0.00923877/step, 13.7876 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44627500 1879.4843 10512.2260 6863.7617 90.0744 -81626.0673 585.7408 0.0000 0.0000 24495.2745 -37199.5056 311.2891 -61694.7801 -37020.0350 310.1566 -73.8919 -60.3334 349816.4851 -1.1129 -1.5129 PRESSURE: 44628000 -145.091 39.1928 126.422 39.1928 439.417 220.447 126.422 220.447 226.555 GPRESSURE: 44628000 -55.4724 11.9975 133.446 -27.2324 391.557 178.294 230.595 311.827 232.917 PRESSAVG: 44628000 -33.978 -27.5394 19.4481 -27.5394 -41.8276 -42.1053 19.4481 -42.1053 9.47034 GPRESSAVG: 44628000 -33.6486 -24.6293 19.4539 -27.7421 -43.0669 -43.9565 17.7428 -39.1053 10.136 TIMING: 44628000 CPU: 55108.2, 0.0091902/step Wall: 55108.2, 0.0091902/step, 13.7138 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44628000 1893.8286 10414.0571 6922.4864 80.7964 -81465.5855 749.4584 0.0000 0.0000 24352.7703 -37052.1882 309.4782 -61404.9585 -36874.0023 310.1444 173.6270 189.6673 350033.8634 -22.1118 -22.1932 LDB: ============= START OF LOAD BALANCING ============== 55111.6 LDB: ============== END OF LOAD BALANCING =============== 55111.6 LDB: =============== DONE WITH MIGRATION ================ 55111.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55112 LDB: Largest compute 590 load 0.043380 is 13.2% of average load 0.328114 LDB: Average compute 0.011211 is 3.4% of average load 0.328114 LDB: TIME 55112 LOAD: AVG 0.328114 MAX 0.359003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55112 LOAD: AVG 0.328114 MAX 0.359003 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55112 LOAD: AVG 0.328114 MAX 0.345398 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55112 LDB: =============== DONE WITH MIGRATION ================ 55112 Info: useSync: 1 useProxySync: 0 PRESSURE: 44628500 -32.2123 27.754 200.669 27.754 34.8689 -8.57084 200.669 -8.57084 -52.1415 GPRESSURE: 44628500 -86.5697 11.3271 174.884 -148.238 206.505 31.9304 168.155 -108.412 -66.2679 PRESSAVG: 44628500 36.3575 21.4988 10.8156 21.4988 13.1414 9.70059 10.8156 9.70059 32.8421 GPRESSAVG: 44628500 37.4011 19.9704 8.97394 21.8329 13.6192 11.783 12.5401 9.02913 31.7733 TIMING: 44628500 CPU: 55112.8, 0.00921886/step Wall: 55112.8, 0.00921886/step, 13.7553 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44628500 1909.3105 10545.3483 6900.0653 87.8390 -81430.8185 617.5443 0.0000 0.0000 24341.0274 -37029.6837 309.3289 -61370.7111 -36862.6100 310.0621 -16.4950 17.8890 348906.3511 27.4470 27.5979 PRESSURE: 44629000 66.7022 75.1679 331.867 75.1679 101.888 223.389 331.867 223.389 -265.592 GPRESSURE: 44629000 116.225 21.912 218.307 -5.5636 180.458 165.443 279.696 314.462 -302.477 PRESSAVG: 44629000 6.14374 41.8702 46.6985 41.8702 -20.3825 2.79925 46.6985 2.79925 9.5373 GPRESSAVG: 44629000 4.13291 40.1224 47.6574 42.4414 -20.6815 2.4202 47.2817 3.37383 10.6146 TIMING: 44629000 CPU: 55117.5, 0.00923737/step Wall: 55117.5, 0.00923737/step, 13.7816 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44629000 1901.4628 10379.1185 6875.3070 83.7300 -81533.2472 746.7906 0.0000 0.0000 24205.3283 -37341.5100 307.6045 -61546.8383 -37170.6641 309.2550 -32.3337 -1.9314 349496.1476 -1.5671 -1.9780 PRESSURE: 44629500 -279.886 17.688 -94.7842 17.688 160.085 -483.685 -94.7842 -483.685 155.524 GPRESSURE: 44629500 -62.6845 -175.632 -99.7353 112.797 158.062 -445.456 22.051 -282.033 49.4944 PRESSAVG: 44629500 36.9384 -8.13609 -8.81625 -8.13609 -0.933765 -65.0971 -8.81625 -65.0971 -9.03931 GPRESSAVG: 44629500 39.3465 -6.20732 -9.31308 -7.81894 -1.12249 -65.4179 -7.50335 -67.4322 -10.239 TIMING: 44629500 CPU: 55122.1, 0.00925424/step Wall: 55122.1, 0.00925424/step, 13.8055 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44629500 1910.6588 10384.3386 6880.8399 91.5597 -81610.8347 856.8485 0.0000 0.0000 24056.8879 -37429.7012 305.7181 -61486.5891 -37254.8539 307.8113 11.9074 48.2906 350219.6542 8.9885 9.3283 LDB: ============= START OF LOAD BALANCING ============== 55126.4 LDB: ============== END OF LOAD BALANCING =============== 55126.4 LDB: =============== DONE WITH MIGRATION ================ 55126.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55126.8 LDB: Largest compute 454 load 0.042417 is 12.9% of average load 0.328692 LDB: Average compute 0.011229 is 3.4% of average load 0.328692 LDB: TIME 55126.8 LOAD: AVG 0.328692 MAX 0.350748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55126.8 LOAD: AVG 0.328692 MAX 0.350748 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55126.8 LOAD: AVG 0.328692 MAX 0.346565 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55126.8 LDB: =============== DONE WITH MIGRATION ================ 55126.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44630000 -694.709 187.377 -95.9175 187.377 -677.292 -306.514 -95.9175 -306.514 -1023.83 GPRESSURE: 44630000 -539.374 97.6296 0.645867 162.49 -865.089 -395.77 -219.422 -290.393 -919.515 PRESSAVG: 44630000 44.1095 -9.40401 5.14645 -9.40401 -81.7566 -31.1041 5.14645 -31.1041 21.9188 GPRESSAVG: 44630000 43.9706 -10.2607 7.85543 -8.57033 -81.2395 -32.0385 4.48438 -31.4883 21.3796 TIMING: 44630000 CPU: 55126.7, 0.00923075/step Wall: 55126.7, 0.00923075/step, 13.7692 hours remaining, 3914.058594 MB of memory 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 1927.8278 10308.6593 6914.1267 94.2933 -81355.1696 360.5627 0.0000 0.0000 24400.0203 -37349.6796 310.0786 -61749.6999 -37162.6794 308.6211 -798.6100 -774.6592 350546.8042 -5.2428 -5.2964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44630000 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: 44630500 -91.1278 112.037 336.311 112.037 220.778 189.314 336.311 189.314 -754.235 GPRESSURE: 44630500 -75.5062 187.42 257.769 48.4036 224.078 172.161 253.775 181.534 -707.671 PRESSAVG: 44630500 27.7972 24.3783 59.7914 24.3783 -53.3876 12.6749 59.7914 12.6749 2.5059 GPRESSAVG: 44630500 27.2126 25.2099 60.8585 24.3314 -52.9836 12.3335 58.4719 14.2087 2.94852 TIMING: 44630500 CPU: 55131.3, 0.00924543/step Wall: 55131.3, 0.00924543/step, 13.7898 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44630500 1941.6351 10319.9458 6886.4675 88.3275 -81344.5940 610.8457 0.0000 0.0000 24475.9332 -37021.4391 311.0433 -61497.3724 -36839.9516 309.9447 -208.1949 -186.3664 351568.7042 -7.6948 -7.6075 PRESSURE: 44631000 516.115 96.4405 -381.144 96.4405 85.0099 44.5134 -381.144 44.5134 -57.066 GPRESSURE: 44631000 563.649 32.5554 -437.744 164.674 111.414 165.313 -334.691 106.375 -103.263 PRESSAVG: 44631000 44.089 39.0225 -12.9965 39.0225 19.66 34.29 -12.9965 34.29 2.82607 GPRESSAVG: 44631000 46.2664 39.3132 -14.2453 40.8988 20.3493 35.0351 -12.9005 33.4014 1.19591 TIMING: 44631000 CPU: 55135.9, 0.0092226/step Wall: 55135.9, 0.0092226/step, 13.7545 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44631000 1940.5992 10388.5011 6842.8108 83.5870 -81765.9855 828.8846 0.0000 0.0000 24623.6452 -37057.9575 312.9205 -61681.6027 -36880.6384 311.1353 181.3530 190.6002 350902.7267 22.1917 22.6039 LDB: ============= START OF LOAD BALANCING ============== 55141.2 LDB: ============== END OF LOAD BALANCING =============== 55141.2 LDB: =============== DONE WITH MIGRATION ================ 55141.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55141.5 LDB: Largest compute 3084 load 0.046894 is 14.4% of average load 0.326654 LDB: Average compute 0.011170 is 3.4% of average load 0.326654 LDB: TIME 55141.5 LOAD: AVG 0.326654 MAX 0.350967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55141.5 LOAD: AVG 0.326654 MAX 0.350967 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55141.5 LOAD: AVG 0.326654 MAX 0.344263 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55141.5 LDB: =============== DONE WITH MIGRATION ================ 55141.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44631500 388.221 52.6467 243.704 52.6467 -95.3687 40.222 243.704 40.222 -336.998 GPRESSURE: 44631500 420.467 -74.2326 208.747 119.42 -52.4868 46.6984 190.966 91.9615 -359.163 PRESSAVG: 44631500 -0.510442 -18.5798 38.7217 -18.5798 0.237861 -22.1422 38.7217 -22.1422 6.02797 GPRESSAVG: 44631500 -0.666807 -18.2989 40.4255 -18.7467 -1.28606 -22.0691 40.0117 -22.0149 6.42899 TIMING: 44631500 CPU: 55140.6, 0.00925298/step Wall: 55140.6, 0.00925298/step, 13.7985 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44631500 1893.8162 10398.3813 6899.1360 89.2993 -81634.4654 949.1200 0.0000 0.0000 24329.5780 -37075.1346 309.1834 -61404.7126 -36894.5807 310.5443 -14.7152 2.9393 350616.1757 1.9185 1.4920 PRESSURE: 44632000 214.985 261.693 -3.18325 261.693 304.641 20.3526 -3.18325 20.3526 263.674 GPRESSURE: 44632000 246.185 325.153 -27.1615 142.523 316.285 -46.6922 267.215 -35.8977 260.703 PRESSAVG: 44632000 64.0309 -2.5223 -13.8863 -2.5223 -10.9021 -41.892 -13.8863 -41.892 26.9599 GPRESSAVG: 44632000 66.2074 -2.43278 -13.6236 -1.827 -11.6196 -41.7758 -13.5104 -41.5796 26.4205 TIMING: 44632000 CPU: 55145.2, 0.00926183/step Wall: 55145.2, 0.00926183/step, 13.8104 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44632000 1901.0145 10511.4923 6941.4475 78.4452 -81468.8580 698.6406 0.0000 0.0000 24302.5960 -37035.2219 308.8406 -61337.8179 -36857.2111 310.0133 261.1001 274.3910 349839.4855 26.6962 27.0027 PRESSURE: 44632500 -805.593 117.042 -25.7849 117.042 -386.646 199.842 -25.7849 199.842 -284.811 GPRESSURE: 44632500 -727.213 196.969 -91.4716 173.375 -296.974 207.306 -122.557 236.372 -389.582 PRESSAVG: 44632500 -24.6637 41.3637 15.3515 41.3637 64.2852 -60.1911 15.3515 -60.1911 12.0497 GPRESSAVG: 44632500 -24.6027 39.727 15.165 40.3195 64.7124 -60.8578 14.8941 -61.8594 13.8961 TIMING: 44632500 CPU: 55149.9, 0.00932747/step Wall: 55149.9, 0.00932747/step, 13.907 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44632500 1934.6172 10484.9718 6941.2622 96.6062 -81623.6966 771.4210 0.0000 0.0000 24305.3524 -37089.4657 308.8756 -61394.8181 -36920.9924 310.1858 -492.3499 -471.2564 350736.0806 17.2238 18.0019 LDB: ============= START OF LOAD BALANCING ============== 55156 LDB: ============== END OF LOAD BALANCING =============== 55156 LDB: =============== DONE WITH MIGRATION ================ 55156.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55156.4 LDB: Largest compute 590 load 0.042973 is 13.1% of average load 0.328248 LDB: Average compute 0.011226 is 3.4% of average load 0.328248 LDB: TIME 55156.4 LOAD: AVG 0.328248 MAX 0.365699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55156.4 LOAD: AVG 0.328248 MAX 0.365699 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55156.4 LOAD: AVG 0.328248 MAX 0.346082 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55156.4 LDB: =============== DONE WITH MIGRATION ================ 55156.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44633000 292.896 93.9779 50.2507 93.9779 -711.508 475.48 50.2507 475.48 -293.291 GPRESSURE: 44633000 156.993 16.7429 36.3672 -24.3036 -670.285 346.541 67.7804 368.758 -153.209 PRESSAVG: 44633000 -19.8659 26.8103 16.6656 26.8103 -68.3854 38.0901 16.6656 38.0901 16.5678 GPRESSAVG: 44633000 -18.6443 26.6591 16.8612 25.9698 -69.1971 38.2113 16.6962 36.9479 13.8235 TIMING: 44633000 CPU: 55154.5, 0.00934823/step Wall: 55154.5, 0.00934823/step, 13.9367 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44633000 1879.3314 10324.8066 6824.5409 102.7890 -81597.4684 640.5967 0.0000 0.0000 24400.6769 -37424.7269 310.0870 -61825.4039 -37240.7884 308.9473 -237.3010 -222.1673 350235.2994 -23.8945 -24.6726 PRESSURE: 44633500 461.143 -243.076 153.931 -243.076 -468.462 143.697 153.931 143.697 -46.8798 GPRESSURE: 44633500 284.111 -339.674 104.784 -61.9006 -369.644 144.828 40.4719 196.454 123.451 PRESSAVG: 44633500 13.2359 -18.4183 52.8683 -18.4183 -22.0488 -7.27649 52.8683 -7.27649 -2.26892 GPRESSAVG: 44633500 11.3766 -18.0723 54.4402 -18.2314 -22.6778 -3.99338 51.6155 -7.01374 -1.57325 TIMING: 44633500 CPU: 55159.2, 0.00926308/step Wall: 55159.2, 0.00926308/step, 13.8084 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44633500 1936.2992 10387.5500 6839.8116 90.0649 -81788.5530 910.9660 0.0000 0.0000 24508.1548 -37115.7065 311.4528 -61623.8613 -36938.6185 309.0730 -18.0665 12.6396 351283.8401 -3.6940 -4.2915 PRESSURE: 44634000 177.289 268.062 107.871 268.062 -589.445 339.874 107.871 339.874 186.148 GPRESSURE: 44634000 159.329 130.946 -104.792 351.57 -457.908 281.383 272.191 284.058 125.04 PRESSAVG: 44634000 46.7832 18.3773 3.49948 18.3773 -40.0551 -11.3812 3.49948 -11.3812 38.6042 GPRESSAVG: 44634000 49.0372 17.3271 2.06188 17.2428 -41.0412 -13.5048 5.94195 -11.3123 36.1081 TIMING: 44634000 CPU: 55163.8, 0.00925052/step Wall: 55163.8, 0.00925053/step, 13.7884 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44634000 1878.7715 10426.8642 6927.9679 97.9241 -81548.4563 733.6475 0.0000 0.0000 24452.6612 -37030.6200 310.7476 -61483.2812 -36848.0484 310.0673 -75.3361 -57.8463 350016.1236 15.1108 14.7014 PRESSURE: 44634500 192.266 507.515 -26.6964 507.515 240.426 -86.3218 -26.6964 -86.3218 485.086 GPRESSURE: 44634500 272.105 555.717 -133.951 547.002 170.128 -179.697 6.73068 -65.1971 495.194 PRESSAVG: 44634500 -14.6316 54.1327 -15.2071 54.1327 100.047 -25.9698 -15.2071 -25.9698 -3.3748 GPRESSAVG: 44634500 -15.236 53.9767 -15.5972 54.7678 99.9408 -26.4849 -15.0015 -24.8365 -3.41719 TIMING: 44634500 CPU: 55168.4, 0.00929413/step Wall: 55168.4, 0.00929413/step, 13.8521 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44634500 1939.3172 10556.1558 6925.8273 88.1998 -81609.6137 745.3724 0.0000 0.0000 24614.1106 -36740.6308 312.7993 -61354.7413 -36565.3584 310.5618 305.9262 312.4759 351055.5038 27.3468 27.0959 LDB: ============= START OF LOAD BALANCING ============== 55170.9 LDB: ============== END OF LOAD BALANCING =============== 55170.9 LDB: =============== DONE WITH MIGRATION ================ 55170.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55171.3 LDB: Largest compute 590 load 0.043193 is 13.2% of average load 0.326656 LDB: Average compute 0.011176 is 3.4% of average load 0.326656 LDB: TIME 55171.3 LOAD: AVG 0.326656 MAX 0.354316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55171.3 LOAD: AVG 0.326656 MAX 0.354316 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55171.3 LOAD: AVG 0.326656 MAX 0.344373 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55171.3 LDB: =============== DONE WITH MIGRATION ================ 55171.3 Info: useSync: 1 useProxySync: 0 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 -99.5387 262.942 372.518 262.942 -83.2574 105.992 372.518 105.992 -437.837 GPRESSURE: 44635000 -130.303 131.281 370.026 188.986 -94.4244 122.21 193.207 -18.2096 -358.865 PRESSAVG: 44635000 27.9779 35.6275 -47.4988 35.6275 17.8372 -2.87287 -47.4988 -2.87287 8.37234 GPRESSAVG: 44635000 27.5743 35.7968 -46.8319 34.5137 18.6442 -3.1712 -48.7529 -3.6984 9.59107 TIMING: 44635000 CPU: 55173.1, 0.00927348/step Wall: 55173.1, 0.00927348/step, 13.8201 hours remaining, 3914.058594 MB of memory 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 1901.7068 10558.0653 6934.3634 89.3976 -81588.4875 702.0833 0.0000 0.0000 24480.6576 -36922.2134 311.1034 -61402.8710 -36752.3849 311.0261 -206.8776 -194.5309 350947.9108 18.0625 18.6032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44635000 PRESSURE: 44635500 46.7864 52.5708 -150.496 52.5708 -38.2638 418.529 -150.496 418.529 -40.6569 GPRESSURE: 44635500 -88.8508 -31.7868 -220.635 78.9969 81.2403 392.874 -123.174 297.624 -11.8257 PRESSAVG: 44635500 36.1197 21.2939 -25.1768 21.2939 -31.0683 -21.6831 -25.1768 -21.6831 -8.58788 GPRESSAVG: 44635500 37.1234 20.3109 -25.8016 22.6668 -30.9419 -20.425 -23.9481 -20.1976 -7.64385 TIMING: 44635500 CPU: 55177.7, 0.00918567/step Wall: 55177.7, 0.00918567/step, 13.6879 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44635500 1929.1959 10569.0854 6940.7235 91.4222 -81506.7209 797.8942 0.0000 0.0000 24432.4052 -36745.9944 310.4902 -61178.3996 -36579.4029 311.3559 -10.7114 -6.4788 352353.9027 -1.1788 -0.4874 PRESSURE: 44636000 -243.807 38.0976 -102.372 38.0976 -103.728 241.639 -102.372 241.639 -616.598 GPRESSURE: 44636000 -300.634 -129.193 -20.0853 -137.469 -34.4005 203.157 -62.4279 128.72 -600.841 PRESSAVG: 44636000 -5.35824 24.6389 -62.8333 24.6389 -21.4702 28.4738 -62.8333 28.4738 -9.44914 GPRESSAVG: 44636000 -5.22221 24.8698 -62.1684 25.3827 -23.3089 28.6889 -63.1366 27.0481 -11.0998 TIMING: 44636000 CPU: 55182.3, 0.00918661/step Wall: 55182.3, 0.00918661/step, 13.688 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44636000 1937.6537 10383.9699 6946.1659 100.3544 -81024.2903 568.5109 0.0000 0.0000 24332.1492 -36755.4862 309.2161 -61087.6355 -36577.5407 311.6452 -321.3777 -311.9586 351611.3018 -12.0925 -13.2103 LDB: ============= START OF LOAD BALANCING ============== 55185.6 LDB: ============== END OF LOAD BALANCING =============== 55185.6 LDB: =============== DONE WITH MIGRATION ================ 55185.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55186 LDB: Largest compute 666 load 0.040998 is 12.5% of average load 0.327676 LDB: Average compute 0.011185 is 3.4% of average load 0.327676 LDB: TIME 55186 LOAD: AVG 0.327676 MAX 0.365189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55186 LOAD: AVG 0.327676 MAX 0.365189 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55186 LOAD: AVG 0.327676 MAX 0.34543 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55186 LDB: =============== DONE WITH MIGRATION ================ 55186 Info: useSync: 1 useProxySync: 0 PRESSURE: 44636500 20.053 -161.172 -277.337 -161.172 -346.242 -60.1601 -277.337 -60.1601 213.37 GPRESSURE: 44636500 51.8994 -180.714 -99.77 -185.907 -298.356 -157.499 -23.9632 132.072 201.737 PRESSAVG: 44636500 -22.7618 0.984795 9.03745 0.984795 30.874 -35.363 9.03745 -35.363 2.08523 GPRESSAVG: 44636500 -23.0213 0.277147 6.3681 0.97936 30.804 -35.8237 8.72449 -35.3474 2.26092 TIMING: 44636500 CPU: 55186.9, 0.00921795/step Wall: 55186.9, 0.00921795/step, 13.7335 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44636500 1939.8200 10356.7801 6939.6831 82.9194 -81557.4055 737.0112 0.0000 0.0000 24499.0078 -37002.1839 311.3366 -61501.1916 -36820.6770 310.4556 -37.6063 -14.9065 351193.8512 3.3991 3.3479 PRESSURE: 44637000 -61.2325 -14.7432 -176.366 -14.7432 45.6317 40.038 -176.366 40.038 -328.72 GPRESSURE: 44637000 14.1416 39.819 -129.516 15.2986 40.6507 56.2797 -268.501 0.245818 -356.242 PRESSAVG: 44637000 18.2617 12.105 -1.34117 12.105 -19.2208 -69.0838 -1.34117 -69.0838 13.3191 GPRESSAVG: 44637000 19.354 12.2009 -0.779848 14.8058 -20.1268 -69.1906 0.587048 -67.031 13.915 TIMING: 44637000 CPU: 55191.5, 0.00928614/step Wall: 55191.5, 0.00928614/step, 13.8338 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44637000 1899.0417 10391.6264 6929.7639 93.1960 -81451.2820 704.6181 0.0000 0.0000 24346.0897 -37086.9461 309.3933 -61433.0358 -36915.3717 309.8526 -114.7734 -100.4831 351404.7755 4.1200 4.3807 PRESSURE: 44637500 253.889 -59.7243 123.759 -59.7243 369.586 97.0529 123.759 97.0529 -685.974 GPRESSURE: 44637500 292.514 -27.2164 250.864 98.4848 195.397 109.296 35.0434 -10.7538 -529.535 PRESSAVG: 44637500 -19.6994 -22.2623 49.6505 -22.2623 19.2884 -47.0267 49.6505 -47.0267 7.90718 GPRESSAVG: 44637500 -19.6331 -23.3814 48.7617 -22.8894 19.624 -46.9836 46.9488 -48.1519 10.2256 TIMING: 44637500 CPU: 55196.1, 0.00923348/step Wall: 55196.1, 0.00923348/step, 13.754 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44637500 1929.9197 10467.9096 6901.0997 97.5300 -81755.4662 724.7475 0.0000 0.0000 24237.2358 -37397.0239 308.0099 -61634.2597 -37227.3245 308.6086 -20.8330 -13.8745 349668.5458 2.4987 3.4055 LDB: ============= START OF LOAD BALANCING ============== 55200.4 LDB: ============== END OF LOAD BALANCING =============== 55200.4 LDB: =============== DONE WITH MIGRATION ================ 55200.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55200.8 LDB: Largest compute 454 load 0.042464 is 13.0% of average load 0.327660 LDB: Average compute 0.011221 is 3.4% of average load 0.327660 LDB: TIME 55200.8 LOAD: AVG 0.32766 MAX 0.353405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55200.8 LOAD: AVG 0.32766 MAX 0.353405 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55200.8 LOAD: AVG 0.32766 MAX 0.345383 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55200.8 LDB: =============== DONE WITH MIGRATION ================ 55200.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44638000 -966.73 -169.967 -130.791 -169.967 -690.127 -346.36 -130.791 -346.36 -349.674 GPRESSURE: 44638000 -963.76 -123.776 -208.97 35.6308 -559.459 -276.7 -223.206 -216.325 -413.659 PRESSAVG: 44638000 -17.0603 -20.2532 45.4476 -20.2532 7.43053 -5.35254 45.4476 -5.35254 -10.0794 GPRESSAVG: 44638000 -16.534 -20.8771 44.9231 -18.0281 7.3451 -5.35082 47.178 -5.00945 -12.2824 TIMING: 44638000 CPU: 55200.7, 0.00925022/step Wall: 55200.7, 0.00925022/step, 13.7777 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44638000 1978.8207 10420.9602 6913.9027 81.8419 -81339.4961 579.5172 0.0000 0.0000 24545.6474 -36818.8058 311.9293 -61364.4533 -36637.4255 311.1612 -668.8437 -645.6262 351421.4382 -6.5697 -7.1571 PRESSURE: 44638500 -274.224 133.469 387.615 133.469 220.479 102.001 387.615 102.001 330.977 GPRESSURE: 44638500 -53.5253 186.475 431.17 158.445 142.979 37.6087 239.972 -11.9685 263.328 PRESSAVG: 44638500 0.661516 -4.89178 7.02411 -4.89178 24.6501 18.6517 7.02411 18.6517 9.37411 GPRESSAVG: 44638500 1.28309 -4.04357 7.79098 -4.39257 23.5587 21.115 2.58442 18.6335 10.3818 TIMING: 44638500 CPU: 55205.4, 0.00930053/step Wall: 55205.4, 0.00930053/step, 13.8513 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44638500 1918.2903 10447.0006 6924.0263 93.8237 -81451.2061 719.3957 0.0000 0.0000 24440.3695 -36908.3000 310.5914 -61348.6694 -36739.4408 310.6182 92.4108 117.5937 349771.7497 11.5619 11.7412 PRESSURE: 44639000 -229.529 -59.8286 -131.272 -59.8286 -514.916 147.94 -131.272 147.94 -348.438 GPRESSURE: 44639000 -151.15 -33.8973 -260.661 -58.622 -467.396 299.749 -75.6513 102.701 -390.484 PRESSAVG: 44639000 8.98142 23.97 35.2671 23.97 3.73338 16.5196 35.2671 16.5196 7.70156 GPRESSAVG: 44639000 10.3857 25.6307 33.7713 23.0635 5.78942 15.1119 34.5037 16.6816 7.39953 TIMING: 44639000 CPU: 55210, 0.00925888/step Wall: 55210, 0.00925888/step, 13.788 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44639000 1870.1431 10417.8076 6913.2620 89.7911 -81282.7413 559.7530 0.0000 0.0000 24330.7991 -37101.1855 309.1990 -61431.9846 -36922.6310 310.5351 -364.2944 -336.3432 350645.7136 6.8055 7.8582 LDB: ============= START OF LOAD BALANCING ============== 55215.3 LDB: ============== END OF LOAD BALANCING =============== 55215.3 LDB: =============== DONE WITH MIGRATION ================ 55215.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55215.6 LDB: Largest compute 454 load 0.044144 is 13.5% of average load 0.327461 LDB: Average compute 0.011216 is 3.4% of average load 0.327461 LDB: TIME 55215.6 LOAD: AVG 0.327461 MAX 0.361649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55215.6 LOAD: AVG 0.327461 MAX 0.361649 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55215.6 LOAD: AVG 0.327461 MAX 0.344967 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55215.7 LDB: =============== DONE WITH MIGRATION ================ 55215.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44639500 190.687 -218.944 -82.1664 -218.944 -298.195 -364.051 -82.1664 -364.051 172.626 GPRESSURE: 44639500 188.826 -187.806 -63.3379 -146.191 -383.591 -483.487 -11.0063 -309.475 316.528 PRESSAVG: 44639500 15.315 9.05669 35.7715 9.05669 -38.9081 -78.1379 35.7715 -78.1379 53.9338 GPRESSAVG: 44639500 14.749 7.55845 35.8937 9.37391 -39.6248 -80.4274 34.8941 -78.2449 54.4258 TIMING: 44639500 CPU: 55214.7, 0.00927522/step Wall: 55214.7, 0.00927522/step, 13.8111 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44639500 1908.4144 10520.4712 6823.9153 94.6984 -81410.9957 635.8236 0.0000 0.0000 24420.5340 -37007.1390 310.3393 -61427.6730 -36831.3503 310.3089 21.7059 40.5878 349856.2681 10.1136 9.8500 WRITING COORDINATES TO DCD FILE AT STEP 44640000 WRITING COORDINATES TO RESTART FILE AT STEP 44640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44640000 169.76 -73.4612 -245.194 -73.4612 -330.471 305.413 -245.194 305.413 -236.356 GPRESSURE: 44640000 282.112 -129.077 -196.547 -221.515 -180.995 403.589 -278.666 402.494 -497.688 PRESSAVG: 44640000 68.3965 37.4314 -47.3478 37.4314 -45.6714 -12.779 -47.3478 -12.779 4.19083 GPRESSAVG: 44640000 69.6821 35.4623 -47.3636 36.8592 -46.8552 -13.2198 -44.8993 -11.9031 1.64622 TIMING: 44640000 CPU: 55219.3, 0.00923201/step Wall: 55219.3, 0.00923201/step, 13.7454 hours remaining, 3914.058594 MB of memory 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 1898.5401 10422.0525 6930.8515 87.2530 -81691.5613 824.7754 0.0000 0.0000 24395.5775 -37132.5114 310.0222 -61528.0888 -36955.2563 309.7329 -132.3557 -132.1905 350427.9799 8.9720 8.1577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44640000 PRESSURE: 44640500 -668.06 359.151 213.814 359.151 -241.119 107.739 213.814 107.739 -438.712 GPRESSURE: 44640500 -752.718 310.536 189.021 277.871 -243.034 48.7843 238.376 153.006 -380.095 PRESSAVG: 44640500 -48.1361 44.9156 19.2841 44.9156 47.8285 -24.4604 19.2841 -24.4604 12.6505 GPRESSAVG: 44640500 -47.9028 46.4395 20.8645 45.7699 45.663 -25.0992 17.392 -26.0898 13.2332 TIMING: 44640500 CPU: 55223.9, 0.00923272/step Wall: 55223.9, 0.00923272/step, 13.7452 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44640500 1900.7536 10503.2010 6903.0797 90.4236 -81306.2907 552.2870 0.0000 0.0000 24479.6487 -36876.8971 311.0906 -61356.5458 -36701.5617 310.7565 -449.2969 -458.6159 352511.7699 4.1143 3.6644 LDB: ============= START OF LOAD BALANCING ============== 55230 LDB: ============== END OF LOAD BALANCING =============== 55230 LDB: =============== DONE WITH MIGRATION ================ 55230 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55230.4 LDB: Largest compute 3083 load 0.045448 is 13.9% of average load 0.328139 LDB: Average compute 0.011195 is 3.4% of average load 0.328139 LDB: TIME 55230.4 LOAD: AVG 0.328139 MAX 0.353131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55230.4 LOAD: AVG 0.328139 MAX 0.353131 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55230.4 LOAD: AVG 0.328139 MAX 0.345936 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55230.4 LDB: =============== DONE WITH MIGRATION ================ 55230.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44641000 619.036 -116.882 -27.863 -116.882 -250.062 -406.337 -27.863 -406.337 258.42 GPRESSURE: 44641000 455.472 -47.7073 82.5657 -194.729 -68.1777 -380.195 -182.606 -211.889 309.919 PRESSAVG: 44641000 40.5525 42.005 -45.8363 42.005 -21.44 8.10689 -45.8363 8.10689 5.63052 GPRESSAVG: 44641000 38.4249 41.8588 -46.3823 41.0268 -20.7267 8.29095 -43.7955 9.29507 5.13701 TIMING: 44641000 CPU: 55228.5, 0.00923953/step Wall: 55228.5, 0.00923953/step, 13.7541 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44641000 1902.6550 10515.0352 6880.5559 80.6767 -81381.6020 618.5416 0.0000 0.0000 24277.0868 -37107.0507 308.5164 -61384.1376 -36935.4660 310.0437 209.1312 232.4043 350458.4778 8.2477 7.6117 PRESSURE: 44641500 -22.1978 -142.603 -404.463 -142.603 -361.623 -156.413 -404.463 -156.413 241.392 GPRESSURE: 44641500 -60.4199 -133.62 -339.077 -113.015 -314.801 -38.9643 -448.275 -332.74 300.369 PRESSAVG: 44641500 58.9376 3.02862 -15.9661 3.02862 -6.13505 -9.68483 -15.9661 -9.68483 3.46761 GPRESSAVG: 44641500 58.7483 3.57982 -14.4966 3.85888 -7.2882 -10.4093 -16.5371 -10.6376 4.07832 TIMING: 44641500 CPU: 55233.1, 0.0092575/step Wall: 55233.1, 0.0092575/step, 13.7795 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44641500 1924.1377 10525.6208 6914.4076 90.1558 -81539.8398 776.9008 0.0000 0.0000 24393.4617 -36915.1554 309.9953 -61308.6171 -36734.8265 310.2707 -47.4764 -24.9504 349672.2976 18.7567 18.5128 PRESSURE: 44642000 300.089 6.2597 -29.0244 6.2597 346.866 -171.265 -29.0244 -171.265 151.658 GPRESSURE: 44642000 401.205 -51.8411 -55.882 -67.5694 262.173 -84.8206 60.4841 -318.791 254.282 PRESSAVG: 44642000 -4.18156 -36.8894 -0.824545 -36.8894 43.8695 -73.1664 -0.824545 -73.1664 18.9959 GPRESSAVG: 44642000 -5.38824 -37.0897 -3.43041 -37.7163 45.4607 -73.2742 1.55783 -71.8861 19.1457 TIMING: 44642000 CPU: 55237.7, 0.00919366/step Wall: 55237.7, 0.00919366/step, 13.6832 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44642000 1906.4338 10336.9995 6947.0317 98.4339 -81430.6100 607.6858 0.0000 0.0000 24455.3278 -37078.6976 310.7815 -61534.0253 -36897.4791 309.9492 266.2043 305.8870 349573.4419 19.5613 19.7394 PRESSURE: 44642500 -237.539 -293.46 69.804 -293.46 312.384 260.428 69.804 260.428 -349.683 GPRESSURE: 44642500 -192.834 -163.221 24.4766 -196.288 351.338 96.4741 152.41 348.452 -294.715 PRESSAVG: 44642500 33.2594 0.403054 -12.7793 0.403054 35.2216 53.4095 -12.7793 53.4095 3.07023 GPRESSAVG: 44642500 33.3417 -0.905579 -11.6431 -1.51612 36.1056 53.3434 -13.7062 55.2016 1.15782 TIMING: 44642500 CPU: 55242.4, 0.00922805/step Wall: 55242.4, 0.00922805/step, 13.7331 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44642500 1862.4041 10407.7077 6880.8267 90.3894 -81590.3184 687.9380 0.0000 0.0000 24481.1247 -37179.9279 311.1093 -61661.0525 -37005.3567 309.1606 -91.6125 -45.4036 350990.5879 23.8504 23.5350 LDB: ============= START OF LOAD BALANCING ============== 55244.8 LDB: ============== END OF LOAD BALANCING =============== 55244.8 LDB: =============== DONE WITH MIGRATION ================ 55244.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55245.2 LDB: Largest compute 3084 load 0.043595 is 13.3% of average load 0.327776 LDB: Average compute 0.011205 is 3.4% of average load 0.327776 LDB: TIME 55245.2 LOAD: AVG 0.327776 MAX 0.355568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55245.2 LOAD: AVG 0.327776 MAX 0.355568 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55245.2 LOAD: AVG 0.327776 MAX 0.345442 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55245.2 LDB: =============== DONE WITH MIGRATION ================ 55245.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44643000 407.499 -139.033 -291.816 -139.033 157.762 -38.9985 -291.816 -38.9985 -53.3178 GPRESSURE: 44643000 371.801 66.6676 -255.683 -24.2982 162.861 -42.786 -395.431 -39.5387 16.4958 PRESSAVG: 44643000 -16.4906 5.95165 -60.9347 5.95165 15.3307 -50.8763 -60.9347 -50.8763 37.1549 GPRESSAVG: 44643000 -15.7831 7.6729 -61.2378 4.47195 16.7836 -50.2818 -62.4978 -51.2157 36.541 TIMING: 44643000 CPU: 55247, 0.00920617/step Wall: 55247, 0.00920617/step, 13.6993 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44643000 1873.2524 10458.7220 6902.2844 81.6942 -81347.8399 608.1916 0.0000 0.0000 24419.9806 -37003.7146 310.3323 -61423.6952 -36826.4974 309.1796 170.6476 183.7194 349046.0780 11.9983 12.5138 PRESSURE: 44643500 356.934 245.266 281.647 245.266 -230.142 0.706564 281.647 0.706564 326.356 GPRESSURE: 44643500 534.036 173.767 255.85 289.873 -176.618 25.6174 322.289 61.4573 170.308 PRESSAVG: 44643500 31.2069 8.50272 -26.1375 8.50272 3.65469 -12.3869 -26.1375 -12.3869 20.6807 GPRESSAVG: 44643500 30.45 7.82928 -24.0372 9.27515 3.07652 -13.8009 -26.5196 -10.0012 20.072 TIMING: 44643500 CPU: 55251.6, 0.0092192/step Wall: 55251.6, 0.0092192/step, 13.7174 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44643500 1914.7554 10496.1566 6914.6194 80.9732 -81325.7477 700.7292 0.0000 0.0000 24412.3512 -36806.1626 310.2353 -61218.5139 -36630.6400 310.5345 151.0492 175.9085 350511.7353 18.5141 17.8662 PRESSURE: 44644000 -117.098 -28.31 84.7802 -28.31 126.647 401.807 84.7802 401.807 -635.179 GPRESSURE: 44644000 -43.9167 -84.4994 95.4767 41.0595 99.1197 307.995 -88.653 480.43 -557.484 PRESSAVG: 44644000 77.5807 2.39657 51.1305 2.39657 -25.8167 9.26944 51.1305 9.26944 9.10668 GPRESSAVG: 44644000 75.7394 6.747 50.6507 1.08445 -27.3765 7.51023 48.3761 6.49623 9.27262 TIMING: 44644000 CPU: 55256.2, 0.00925238/step Wall: 55256.2, 0.00925238/step, 13.7655 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44644000 1906.1306 10457.6437 6846.4924 84.9698 -81611.1906 819.0446 0.0000 0.0000 24676.6499 -36820.2597 313.5941 -61496.9095 -36637.4980 311.2770 -208.5433 -167.4268 351097.9184 20.2902 19.2119 LDB: ============= START OF LOAD BALANCING ============== 55259.6 LDB: ============== END OF LOAD BALANCING =============== 55259.6 LDB: =============== DONE WITH MIGRATION ================ 55259.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55259.9 LDB: Largest compute 454 load 0.043363 is 13.2% of average load 0.327771 LDB: Average compute 0.011194 is 3.4% of average load 0.327771 LDB: TIME 55260 LOAD: AVG 0.327771 MAX 0.350508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55260 LOAD: AVG 0.327771 MAX 0.350508 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55260 LOAD: AVG 0.327771 MAX 0.345485 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55260 LDB: =============== DONE WITH MIGRATION ================ 55260 Info: useSync: 1 useProxySync: 0 PRESSURE: 44644500 372.824 63.6597 -211.407 63.6597 263.796 -98.7412 -211.407 -98.7412 80.2761 GPRESSURE: 44644500 305.499 152.692 -196.308 67.7112 267.849 -68.3227 -195.204 -151.58 211.153 PRESSAVG: 44644500 -3.73774 -3.83294 -42.2022 -3.83294 -66.1688 -23.2944 -42.2022 -23.2944 10.8119 GPRESSAVG: 44644500 -3.91183 -4.08197 -41.8867 -3.01937 -66.1927 -23.8811 -41.7858 -24.1804 9.06964 TIMING: 44644500 CPU: 55260.8, 0.00920067/step Wall: 55260.8, 0.00920067/step, 13.6873 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44644500 1947.5835 10557.4629 6866.1595 85.7566 -81385.4575 721.1660 0.0000 0.0000 24373.8400 -36833.4891 309.7459 -61207.3291 -36658.9764 311.9652 238.9655 261.5003 350589.7240 -19.6982 -20.3450 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 -239.076 213.197 226.807 213.197 273.737 -79.1527 226.807 -79.1527 -226.992 GPRESSURE: 44645000 -182.75 102.134 179.838 312.295 198.666 -27.7902 223.249 -132.313 -127.045 PRESSAVG: 44645000 1.42567 15.5283 -21.9447 15.5283 -12.5565 -25.3338 -21.9447 -25.3338 -29.2836 GPRESSAVG: 44645000 1.39379 17.3941 -23.5304 14.6658 -11.7208 -25.7121 -22.1346 -26.0242 -29.3899 TIMING: 44645000 CPU: 55265.4, 0.00921025/step Wall: 55265.4, 0.00921025/step, 13.7002 hours remaining, 3914.058594 MB of memory 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 1832.2638 10412.6508 6869.6576 92.2941 -81118.5824 637.6545 0.0000 0.0000 24394.5581 -36879.5033 310.0092 -61274.0615 -36711.9087 310.1739 -64.1103 -37.0431 351726.4700 -13.4715 -13.2390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44645000 PRESSURE: 44645500 -196.384 138.008 -28.5355 138.008 194.192 -199.927 -28.5355 -199.927 603.753 GPRESSURE: 44645500 55.4067 112.04 116.722 163.577 153.459 -137.123 -159.782 -134.724 437.035 PRESSAVG: 44645500 47.5354 33.1003 -23.2112 33.1003 -25.2626 26.8649 -23.2112 26.8649 -1.52867 GPRESSAVG: 44645500 46.7827 31.8594 -22.2206 30.9523 -25.7392 27.0436 -25.5462 27.6699 -1.40674 TIMING: 44645500 CPU: 55270, 0.00919445/step Wall: 55270, 0.00919445/step, 13.6755 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44645500 1893.5397 10422.2367 6837.0132 78.5167 -81200.5061 619.0555 0.0000 0.0000 24431.9017 -36918.2427 310.4838 -61350.1443 -36754.5192 310.1868 200.5203 215.3002 350586.1364 6.9147 6.5456 LDB: ============= START OF LOAD BALANCING ============== 55274.3 LDB: ============== END OF LOAD BALANCING =============== 55274.3 LDB: =============== DONE WITH MIGRATION ================ 55274.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55274.7 LDB: Largest compute 732 load 0.045658 is 14.0% of average load 0.326634 LDB: Average compute 0.011197 is 3.4% of average load 0.326634 LDB: TIME 55274.7 LOAD: AVG 0.326634 MAX 0.355815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55274.7 LOAD: AVG 0.326634 MAX 0.355815 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55274.7 LOAD: AVG 0.326634 MAX 0.343589 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55274.7 LDB: =============== DONE WITH MIGRATION ================ 55274.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44646000 -143.872 126.105 17.0784 126.105 183.982 -59.133 17.0784 -59.133 433.753 GPRESSURE: 44646000 12.2731 40.746 -42.4482 96.6905 122.207 -58.131 207.109 -44.8996 383.636 PRESSAVG: 44646000 -16.099 29.3814 -6.14463 29.3814 -28.3096 -6.69594 -6.14463 -6.69594 -29.1728 GPRESSAVG: 44646000 -14.3417 27.8327 -6.88457 29.9631 -28.4876 -5.55898 -4.40733 -6.64015 -29.177 TIMING: 44646000 CPU: 55274.6, 0.00925853/step Wall: 55274.6, 0.00925853/step, 13.7695 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44646000 1883.6577 10482.0005 6812.2982 89.0318 -81405.5358 621.0246 0.0000 0.0000 24290.0433 -37227.4798 308.6810 -61517.5231 -37051.2891 310.0706 157.9544 172.7053 351699.6914 -24.5271 -24.0021 PRESSURE: 44646500 -140.68 -174.888 -375.322 -174.888 -195.157 -273.027 -375.322 -273.027 59.2818 GPRESSURE: 44646500 -136.451 -211.756 -356.525 -122.019 -241.419 -294.13 -334.282 -192.854 189.342 PRESSAVG: 44646500 -3.74374 -49.8277 -21.8655 -49.8277 23.8712 19.6853 -21.8655 19.6853 -1.06929 GPRESSAVG: 44646500 -5.14579 -51.0236 -20.7194 -50.3352 23.5091 19.4764 -22.1537 19.4714 -1.77435 TIMING: 44646500 CPU: 55279.2, 0.00921225/step Wall: 55279.2, 0.00921225/step, 13.6994 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44646500 1898.0553 10493.6762 6911.0328 85.9191 -81328.7113 684.4839 0.0000 0.0000 24210.8653 -37044.6789 307.6748 -61255.5442 -36868.4125 309.4243 -92.1851 -62.8426 350952.5327 6.3527 5.5296 PRESSURE: 44647000 -742.034 -73.9909 -10.4861 -73.9909 -53.9344 -187.297 -10.4861 -187.297 -280.218 GPRESSURE: 44647000 -462.146 -118.295 31.1278 -16.7574 -190.465 -126.98 -91.8375 -191.384 -314.094 PRESSAVG: 44647000 11.7165 -31.8204 -5.98592 -31.8204 -1.26977 -4.98108 -5.98592 -4.98108 19.7151 GPRESSAVG: 44647000 12.0755 -31.2526 -5.62763 -33.4023 -1.4648 -7.54173 -4.55193 -3.05716 18.8257 TIMING: 44647000 CPU: 55283.8, 0.00918832/step Wall: 55283.8, 0.00918832/step, 13.6625 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44647000 1898.7755 10415.9600 6884.5063 94.0546 -81125.2391 514.0790 0.0000 0.0000 24268.0233 -37049.8404 308.4012 -61317.8637 -36869.9377 310.2788 -358.7287 -322.2350 351919.8125 10.0539 9.8121 LDB: ============= START OF LOAD BALANCING ============== 55289 LDB: ============== END OF LOAD BALANCING =============== 55289 LDB: =============== DONE WITH MIGRATION ================ 55289 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55289.4 LDB: Largest compute 3084 load 0.045408 is 13.9% of average load 0.327576 LDB: Average compute 0.011194 is 3.4% of average load 0.327576 LDB: TIME 55289.4 LOAD: AVG 0.327576 MAX 0.352517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55289.4 LOAD: AVG 0.327576 MAX 0.352517 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55289.4 LOAD: AVG 0.327576 MAX 0.345356 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55289.4 LDB: =============== DONE WITH MIGRATION ================ 55289.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44647500 54.8108 -30.321 202.068 -30.321 -358.707 -62.9877 202.068 -62.9877 -871.286 GPRESSURE: 44647500 -40.7836 -142.206 317.013 3.99133 -362.713 -171.966 202.409 -140.011 -705.325 PRESSAVG: 44647500 31.2281 29.6671 20.7465 29.6671 -20.3156 -51.4087 20.7465 -51.4087 -0.753629 GPRESSAVG: 44647500 30.5497 31.3007 20.5453 30.1845 -19.0451 -51.4527 18.5997 -54.292 0.250901 TIMING: 44647500 CPU: 55288.4, 0.00922675/step Wall: 55288.4, 0.00922674/step, 13.7184 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44647500 1929.4717 10461.9197 6925.3381 84.6209 -81349.4186 530.8405 0.0000 0.0000 24505.1873 -36912.0404 311.4151 -61417.2277 -36736.0363 310.0686 -391.7275 -369.6072 350421.9831 3.3863 3.9185 PRESSURE: 44648000 180.927 -69.075 33.4549 -69.075 24.9578 -328.493 33.4549 -328.493 325.713 GPRESSURE: 44648000 104.711 -197.862 -103.405 96.4343 111.486 -230.592 234.635 -267.888 348.868 PRESSAVG: 44648000 36.7489 10.391 -56.7517 10.391 -12.4774 -43.9767 -56.7517 -43.9767 -1.10375 GPRESSAVG: 44648000 35.7616 10.2899 -56.2663 9.64596 -12.7505 -43.8959 -56.8655 -41.5618 1.07531 TIMING: 44648000 CPU: 55293, 0.00915235/step Wall: 55293, 0.00915236/step, 13.6065 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44648000 1910.4851 10437.2823 6889.2263 104.1410 -81358.9206 676.1776 0.0000 0.0000 24415.5005 -36926.1078 310.2754 -61341.6083 -36760.6132 309.6919 177.1995 188.3550 351172.2946 7.7226 8.0288 PRESSURE: 44648500 -365.712 -548.681 -328.7 -548.681 -114.155 -216.961 -328.7 -216.961 335.604 GPRESSURE: 44648500 -167.387 -376.335 -198.43 -450.806 -162.739 -187.981 -428.91 -153.736 286.447 PRESSAVG: 44648500 61.164 -80.1715 -34.9732 -80.1715 -75.1156 -38.9631 -34.9732 -38.9631 6.92517 GPRESSAVG: 44648500 62.7397 -81.6003 -35.2977 -78.5025 -75.625 -40.501 -34.281 -39.2092 6.70469 TIMING: 44648500 CPU: 55297.6, 0.00916985/step Wall: 55297.6, 0.00916985/step, 13.6312 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44648500 1871.7748 10501.5500 6951.2541 81.9360 -81269.6973 489.0394 0.0000 0.0000 24466.9149 -36907.2281 310.9287 -61374.1430 -36725.0699 310.4400 -48.0876 -14.5596 349269.5456 -2.3421 -2.0602 LDB: ============= START OF LOAD BALANCING ============== 55303.8 LDB: ============== END OF LOAD BALANCING =============== 55303.8 LDB: =============== DONE WITH MIGRATION ================ 55303.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55304.2 LDB: Largest compute 454 load 0.045186 is 13.8% of average load 0.328213 LDB: Average compute 0.011250 is 3.4% of average load 0.328213 LDB: TIME 55304.2 LOAD: AVG 0.328213 MAX 0.351279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55304.2 LOAD: AVG 0.328213 MAX 0.351279 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55304.2 LOAD: AVG 0.328213 MAX 0.345246 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55304.2 LDB: =============== DONE WITH MIGRATION ================ 55304.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44649000 -56.1124 -137.348 -161.576 -137.348 -257.613 172.919 -161.576 172.919 -561.752 GPRESSURE: 44649000 -133.568 -56.0979 -60.5345 -244.488 -160.514 57.0863 -117.138 93.1065 -506.283 PRESSAVG: 44649000 44.115 -102.606 -12.2124 -102.606 -2.78137 -30.4344 -12.2124 -30.4344 -9.62616 GPRESSAVG: 44649000 41.9223 -103.708 -11.1706 -101.558 -2.18046 -30.8612 -11.9238 -30.3954 -8.10093 TIMING: 44649000 CPU: 55302.3, 0.00930941/step Wall: 55302.3, 0.00930941/step, 13.8374 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44649000 1902.2982 10428.9081 6905.1709 98.2228 -81323.5782 486.4826 0.0000 0.0000 24638.0476 -36864.4480 313.1035 -61502.4956 -36682.5909 310.8674 -291.8256 -266.7883 349712.9037 10.5692 10.5470 PRESSURE: 44649500 260.886 33.4372 66.9897 33.4372 -482.939 68.7236 66.9897 68.7236 68.3313 GPRESSURE: 44649500 425.848 -46.2685 206.571 -8.69408 -458.994 144.474 73.539 195.466 -3.75205 PRESSAVG: 44649500 11.0619 -13.3305 5.1998 -13.3305 -34.4464 89.754 5.1998 89.754 22.1869 GPRESSAVG: 44649500 12.7774 -13.4086 5.23258 -14.4378 -36.8653 90.256 4.02995 88.4798 20.6541 TIMING: 44649500 CPU: 55306.8, 0.00917626/step Wall: 55306.8, 0.00917626/step, 13.6382 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44649500 1924.7528 10459.3616 6884.2082 91.2805 -81147.5022 547.1463 0.0000 0.0000 24466.0137 -36774.7391 310.9173 -61240.7528 -36607.6298 311.9382 -51.2404 -12.2995 352150.2384 -0.3992 -1.1446 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 250.61 -135.425 233.49 -135.425 -468.285 -275.162 233.49 -275.162 -417.523 GPRESSURE: 44650000 119.141 -135.88 178.988 -224.137 -237.47 -109.948 177.684 -106.128 -396.08 PRESSAVG: 44650000 71.0343 -74.9526 -14.0476 -74.9526 -80.1372 -3.86711 -14.0476 -3.86711 -2.09134 GPRESSAVG: 44650000 69.2042 -73.7209 -12.737 -74.713 -79.8609 -3.83476 -15.4548 -2.98076 -1.13683 TIMING: 44650000 CPU: 55311.6, 0.0094477/step Wall: 55311.6, 0.0094477/step, 14.0403 hours remaining, 3914.058594 MB of memory 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 1977.2037 10548.8567 6940.1576 87.6113 -81461.2871 658.5702 0.0000 0.0000 24343.6799 -36905.2077 309.3627 -61248.8876 -36727.4543 310.8542 -211.7324 -171.4697 351778.6481 -3.7314 -3.9312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44650000 PRESSURE: 44650500 -82.0063 11.5668 -107.202 11.5668 407.538 494.419 -107.202 494.419 506.159 GPRESSURE: 44650500 -123.248 3.1456 -56.8192 152.94 419.973 664.237 -192.729 328.95 606.645 PRESSAVG: 44650500 -2.19341 -61.3319 -21.3773 -61.3319 5.78332 28.5332 -21.3773 28.5332 -4.91427 GPRESSAVG: 44650500 -2.29353 -59.8877 -22.392 -61.8778 5.57058 26.8687 -20.0886 27.1971 -5.61099 TIMING: 44650500 CPU: 55316.2, 0.00925514/step Wall: 55316.2, 0.00925514/step, 13.7529 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44650500 1899.5238 10511.0551 6873.3025 88.8943 -81710.6331 963.8991 0.0000 0.0000 24471.2391 -36902.7192 310.9837 -61373.9583 -36731.6683 311.6451 277.2303 301.1232 349987.2715 -0.4415 -0.7780 LDB: ============= START OF LOAD BALANCING ============== 55318.7 LDB: ============== END OF LOAD BALANCING =============== 55318.7 LDB: =============== DONE WITH MIGRATION ================ 55318.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55319 LDB: Largest compute 454 load 0.044458 is 13.5% of average load 0.329150 LDB: Average compute 0.011230 is 3.4% of average load 0.329150 LDB: TIME 55319 LOAD: AVG 0.32915 MAX 0.359879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55319.1 LOAD: AVG 0.32915 MAX 0.359879 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55319.1 LOAD: AVG 0.32915 MAX 0.346653 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55319.1 LDB: =============== DONE WITH MIGRATION ================ 55319.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44651000 651.261 61.6909 -7.03103 61.6909 205.685 143.612 -7.03103 143.612 -530.609 GPRESSURE: 44651000 612.021 -153.096 16.9308 41.1449 138.376 54.3104 68.2354 71.1153 -375.413 PRESSAVG: 44651000 -23.7658 -43.1321 -3.55464 -43.1321 17.1916 19.0737 -3.55464 19.0737 -23.6395 GPRESSAVG: 44651000 -25.423 -41.9016 -3.51174 -41.7902 15.7059 18.4774 -3.86048 17.3948 -22.9267 TIMING: 44651000 CPU: 55320.8, 0.0092425/step Wall: 55320.8, 0.0092425/step, 13.7328 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44651000 1883.9326 10487.8998 6927.3071 89.2924 -81466.5889 684.4145 0.0000 0.0000 24285.3680 -37108.3747 308.6216 -61393.7426 -36936.2133 310.5898 108.7792 124.9945 349811.0492 -10.0712 -10.8813 PRESSURE: 44651500 24.2808 13.4649 411.616 13.4649 2.92776 152.195 411.616 152.195 -309.788 GPRESSURE: 44651500 15.1238 94.4863 352.411 -157.294 47.7206 144.928 262.723 264.155 -304.205 PRESSAVG: 44651500 23.6152 -12.4297 -0.272929 -12.4297 -58.8204 -45.9267 -0.272929 -45.9267 22.287 GPRESSAVG: 44651500 24.6193 -12.2977 2.02504 -10.9806 -58.9697 -45.5728 -1.49522 -43.5464 22.6228 TIMING: 44651500 CPU: 55325.5, 0.00928535/step Wall: 55325.5, 0.00928535/step, 13.7952 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44651500 1937.0982 10298.8697 6880.9508 102.1118 -81259.3140 500.6901 0.0000 0.0000 24427.7017 -37111.8918 310.4304 -61539.5935 -36934.2057 309.4765 -94.1931 -80.4534 349772.5560 -4.3061 -3.9092 PRESSURE: 44652000 644.214 20.2438 608.62 20.2438 704.861 -87.0204 608.62 -87.0204 -407.465 GPRESSURE: 44652000 698.266 -86.7303 445.863 4.52947 651.013 -105.579 484.662 -187.918 -284.533 PRESSAVG: 44652000 69.6886 9.8535 22.1045 9.8535 -72.7978 40.0177 22.1045 40.0177 -2.75695 GPRESSAVG: 44652000 68.6468 9.6603 20.2323 7.37762 -73.7334 40.5724 22.5311 39.1296 -1.24756 TIMING: 44652000 CPU: 55330.1, 0.00931631/step Wall: 55330.1, 0.00931631/step, 13.8399 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44652000 1908.5830 10405.7272 6912.2743 83.9610 -81462.0803 710.5577 0.0000 0.0000 24454.8287 -36986.1485 310.7751 -61440.9772 -36805.3036 310.4508 313.8702 354.9155 349701.3373 -1.9554 -2.1114 LDB: ============= START OF LOAD BALANCING ============== 55333.5 LDB: ============== END OF LOAD BALANCING =============== 55333.5 LDB: =============== DONE WITH MIGRATION ================ 55333.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55333.9 LDB: Largest compute 3083 load 0.043295 is 13.2% of average load 0.327480 LDB: Average compute 0.011221 is 3.4% of average load 0.327480 LDB: TIME 55333.9 LOAD: AVG 0.32748 MAX 0.35238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55333.9 LOAD: AVG 0.32748 MAX 0.35238 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55333.9 LOAD: AVG 0.32748 MAX 0.344744 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55333.9 LDB: =============== DONE WITH MIGRATION ================ 55333.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44652500 238.698 -182.649 5.65048 -182.649 349.582 -55.3392 5.65048 -55.3392 7.64013 GPRESSURE: 44652500 217.582 -303.941 65.9594 -90.8643 339.288 -259.58 -99.4234 48.2413 86.9624 PRESSAVG: 44652500 58.9747 40.8345 -65.0957 40.8345 -42.3608 23.8186 -65.0957 23.8186 25.7301 GPRESSAVG: 44652500 60.0105 41.064 -63.9631 43.8851 -42.0084 23.8512 -65.3014 24.5818 26.0999 TIMING: 44652500 CPU: 55334.7, 0.00924316/step Wall: 55334.7, 0.00924316/step, 13.7299 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44652500 1935.3584 10405.0965 6881.4505 91.7486 -81602.4026 694.6909 0.0000 0.0000 24356.2959 -37237.7617 309.5230 -61594.0576 -37063.4518 310.7655 198.6400 214.6106 349128.1630 14.1146 14.7007 PRESSURE: 44653000 -202.617 316.968 -88.2933 316.968 154.018 -56.5755 -88.2933 -56.5755 -464.666 GPRESSURE: 44653000 -250.481 294.668 -4.71294 265.075 165.158 -2.59583 -99.0553 0.854749 -305.34 PRESSAVG: 44653000 -50.2064 19.0163 -37.1795 19.0163 22.8249 63.5001 -37.1795 63.5001 -4.36834 GPRESSAVG: 44653000 -49.2958 21.0097 -36.966 19.0271 24.6913 64.0412 -37.2573 62.4013 -4.71741 TIMING: 44653000 CPU: 55339.4, 0.00926718/step Wall: 55339.4, 0.00926718/step, 13.7643 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44653000 1924.7585 10421.0630 6926.5230 98.5277 -81358.5109 598.9927 0.0000 0.0000 24373.1736 -37015.4723 309.7375 -61388.6459 -36834.3554 310.1724 -171.0885 -130.2211 350488.3785 -10.5833 -9.7740 PRESSURE: 44653500 -225.216 20.2072 -11.3896 20.2072 39.4015 162.931 -11.3896 162.931 11.6004 GPRESSURE: 44653500 -151.506 27.1694 188.793 -177.462 -3.32076 166.046 -13.1805 273.303 -29.1941 PRESSAVG: 44653500 0.0463158 -17.4182 46.9793 -17.4182 -14.237 21.9748 46.9793 21.9748 -5.49786 GPRESSAVG: 44653500 -0.418086 -19.8623 46.4889 -17.3317 -15.3225 22.8861 47.0876 22.9714 -5.84253 TIMING: 44653500 CPU: 55344, 0.00922934/step Wall: 55344, 0.00922934/step, 13.7069 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44653500 1892.3179 10336.4538 6934.1716 104.9048 -81234.6981 535.7303 0.0000 0.0000 24375.0705 -37056.0491 309.7616 -61431.1196 -36867.7727 310.3764 -58.0713 -61.3402 349096.9305 -6.5629 -7.1944 LDB: ============= START OF LOAD BALANCING ============== 55348.3 LDB: ============== END OF LOAD BALANCING =============== 55348.3 LDB: =============== DONE WITH MIGRATION ================ 55348.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55348.7 LDB: Largest compute 732 load 0.043934 is 13.4% of average load 0.327995 LDB: Average compute 0.011236 is 3.4% of average load 0.327995 LDB: TIME 55348.7 LOAD: AVG 0.327995 MAX 0.360727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55348.7 LOAD: AVG 0.327995 MAX 0.360727 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55348.7 LOAD: AVG 0.327995 MAX 0.345672 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55348.7 LDB: =============== DONE WITH MIGRATION ================ 55348.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44654000 -142.976 -10.4391 28.4135 -10.4391 20.1132 97.0096 28.4135 97.0096 184.561 GPRESSURE: 44654000 -178.463 -29.4654 25.1594 -37.9163 79.1509 74.8599 13.9493 331.299 170.619 PRESSAVG: 44654000 -26.3745 -51.2314 22.124 -51.2314 16.2869 36.6516 22.124 36.6516 -0.343583 GPRESSAVG: 44654000 -27.6432 -52.4981 22.3907 -49.2335 16.8313 36.7772 21.0207 36.6554 0.85372 TIMING: 44654000 CPU: 55348.6, 0.00921273/step Wall: 55348.6, 0.00921273/step, 13.6809 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44654000 1897.1533 10461.2838 6907.7241 100.0904 -81106.9188 627.7467 0.0000 0.0000 24271.4140 -36841.5065 308.4443 -61112.9205 -36668.8094 310.2782 20.5660 23.7688 350890.0526 -3.4771 -3.3194 PRESSURE: 44654500 92.0636 75.9952 285.683 75.9952 -82.8726 186.568 285.683 186.568 160.181 GPRESSURE: 44654500 157.416 24.5593 408.341 133.443 -14.9457 262.858 227.491 173.929 141.582 PRESSAVG: 44654500 -7.86814 -36.0534 61.528 -36.0534 32.1621 45.7552 61.528 45.7552 13.7748 GPRESSAVG: 44654500 -9.53882 -36.1104 62.6631 -36.6194 32.483 43.3715 60.5726 43.0117 14.6067 TIMING: 44654500 CPU: 55353.2, 0.00918833/step Wall: 55353.2, 0.00918833/step, 13.6434 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44654500 1910.6534 10488.6214 6949.3540 83.1194 -81138.7820 476.8910 0.0000 0.0000 24669.9665 -36560.1763 313.5091 -61230.1428 -36386.0162 311.4693 56.4574 94.6838 349442.4172 12.6896 12.5170 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 -322.483 -175.919 -118.416 -175.919 -517.391 200.842 -118.416 200.842 45.6023 GPRESSURE: 44655000 -183.289 -104.489 -10.2482 -81.056 -460.953 152.278 -81.8602 176.91 -41.1348 PRESSAVG: 44655000 -72.4775 3.1523 14.0353 3.1523 25.2136 37.8585 14.0353 37.8585 7.08479 GPRESSAVG: 44655000 -71.2835 0.627192 14.0891 4.64042 27.0461 37.5856 13.4232 40.7241 5.66898 TIMING: 44655000 CPU: 55357.8, 0.00921092/step Wall: 55357.8, 0.00921092/step, 13.6757 hours remaining, 3914.058594 MB of memory 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 1944.9798 10519.3699 6960.8981 104.0294 -81412.9793 653.2773 0.0000 0.0000 24550.7593 -36679.6657 311.9942 -61230.4250 -36504.7232 312.0136 -264.7572 -228.4590 350207.5091 -13.3930 -12.8561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44655000 LDB: ============= START OF LOAD BALANCING ============== 55363 LDB: ============== END OF LOAD BALANCING =============== 55363 LDB: =============== DONE WITH MIGRATION ================ 55363 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55363.4 LDB: Largest compute 3084 load 0.044432 is 13.6% of average load 0.327877 LDB: Average compute 0.011235 is 3.4% of average load 0.327877 LDB: TIME 55363.4 LOAD: AVG 0.327877 MAX 0.353392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55363.4 LOAD: AVG 0.327877 MAX 0.353392 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55363.4 LOAD: AVG 0.327877 MAX 0.345563 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55363.4 LDB: =============== DONE WITH MIGRATION ================ 55363.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44655500 334.054 -44.4126 115.718 -44.4126 4.49261 226.325 115.718 226.325 92.6903 GPRESSURE: 44655500 319.22 -13.5522 87.2458 -165.161 -70.9549 306.786 82.0754 60.9362 198.689 PRESSAVG: 44655500 8.31608 28.1996 -3.50781 28.1996 -5.88084 -6.9004 -3.50781 -6.9004 5.69566 GPRESSAVG: 44655500 6.91649 28.7693 -4.05536 26.6158 -6.06244 -8.79531 -3.2435 -7.59106 8.22911 TIMING: 44655500 CPU: 55362.4, 0.00920937/step Wall: 55362.4, 0.00920937/step, 13.6721 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44655500 1875.0473 10252.1582 6888.9747 88.9395 -81452.3224 743.9705 0.0000 0.0000 24150.5846 -37452.6476 306.9088 -61603.2323 -37277.3379 309.9487 143.7456 148.9846 351388.6023 2.7103 3.0277 PRESSURE: 44656000 -684.847 109.87 -181.876 109.87 -453.003 54.1168 -181.876 54.1168 -251.045 GPRESSURE: 44656000 -614.874 -107.092 -262.395 130.796 -474.707 98.4056 -210.241 122.959 -231.539 PRESSAVG: 44656000 16.6867 -52.1853 26.3027 -52.1853 -10.1872 18.7315 26.3027 18.7315 20.7861 GPRESSAVG: 44656000 15.2523 -52.5456 25.494 -51.8503 -9.25087 17.9555 25.0096 21.3649 19.5103 TIMING: 44656000 CPU: 55367, 0.00917792/step Wall: 55367, 0.00917792/step, 13.6241 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44656000 1864.8310 10404.8782 6873.9288 86.8503 -80999.7950 235.9296 0.0000 0.0000 24134.3567 -37399.0203 306.7025 -61533.3770 -37219.4624 308.1751 -462.9649 -440.3732 350609.0432 9.0952 8.5039 PRESSURE: 44656500 -202.62 -149.22 -93.4111 -149.22 -166.946 414.633 -93.4111 414.633 513.78 GPRESSURE: 44656500 -81.4841 -114.084 -94.7566 -110.428 -317.528 412.683 -378.353 372.523 534.365 PRESSAVG: 44656500 -67.3352 21.8034 -41.9657 21.8034 44.4091 23.1189 -41.9657 23.1189 6.50007 GPRESSAVG: 44656500 -66.9028 22.7172 -39.6231 20.9305 44.0561 23.4211 -40.1465 22.8237 7.0794 TIMING: 44656500 CPU: 55371.6, 0.00922916/step Wall: 55371.6, 0.00922916/step, 13.6989 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44656500 1919.1935 10410.7908 6900.6940 84.2662 -81521.3954 607.0736 0.0000 0.0000 24370.4456 -37228.9317 309.7028 -61599.3773 -37042.0549 308.9453 48.0712 45.1176 351144.3526 -5.4753 -5.2558 LDB: ============= START OF LOAD BALANCING ============== 55377.7 LDB: ============== END OF LOAD BALANCING =============== 55377.7 LDB: =============== DONE WITH MIGRATION ================ 55377.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55378.1 LDB: Largest compute 732 load 0.044240 is 13.5% of average load 0.327284 LDB: Average compute 0.011222 is 3.4% of average load 0.327284 LDB: TIME 55378.1 LOAD: AVG 0.327284 MAX 0.358642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55378.1 LOAD: AVG 0.327284 MAX 0.358642 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55378.1 LOAD: AVG 0.327284 MAX 0.344989 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55378.1 LDB: =============== DONE WITH MIGRATION ================ 55378.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44657000 -333.078 198.009 53.8373 198.009 358.281 360.334 53.8373 360.334 123.773 GPRESSURE: 44657000 -260.49 108.431 -18.1398 78.07 612.466 294.618 122.373 239.029 -138.486 PRESSAVG: 44657000 -45.0637 -7.58868 -53.6626 -7.58868 17.4899 -36.1188 -53.6626 -36.1188 40.0456 GPRESSAVG: 44657000 -46.9717 -7.72252 -53.5062 -8.15253 18.2478 -35.8957 -55.203 -35.0173 41.0293 TIMING: 44657000 CPU: 55376.2, 0.00920346/step Wall: 55376.2, 0.00920346/step, 13.6595 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44657000 1905.1115 10370.2164 6897.8332 85.4439 -81819.6344 709.8825 0.0000 0.0000 24416.2110 -37434.9359 310.2844 -61851.1469 -37261.4335 309.4006 49.6589 71.1632 349847.5374 4.1572 4.1018 PRESSURE: 44657500 -90.7399 -411.626 240.159 -411.626 241.195 -45.7715 240.159 -45.7715 319.645 GPRESSURE: 44657500 -48.0948 -453.361 145.798 -404.067 287.367 22.1202 266.358 -321.961 229.18 PRESSAVG: 44657500 -77.5432 10.6031 10.8668 10.6031 60.8416 -14.4409 10.8668 -14.4409 -9.13068 GPRESSAVG: 44657500 -78.1767 12.2719 9.27823 11.0113 61.3687 -15.3415 12.7545 -15.5474 -8.83014 TIMING: 44657500 CPU: 55380.8, 0.00925336/step Wall: 55380.8, 0.00925336/step, 13.7322 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44657500 1906.2116 10368.3719 6868.8448 83.8598 -81457.1370 713.0029 0.0000 0.0000 24351.0696 -37165.7765 309.4566 -61516.8461 -36980.4251 308.5181 156.7000 156.1507 352694.5464 -8.6108 -8.5460 PRESSURE: 44658000 133.673 -141.008 170.163 -141.008 93.9271 125.708 170.163 125.708 548.847 GPRESSURE: 44658000 152.293 -220.815 111.131 87.5023 146.304 178.019 236.12 49.2111 501.44 PRESSAVG: 44658000 -20.2635 7.29671 -9.33752 7.29671 21.528 12.282 -9.33752 12.282 10.1165 GPRESSAVG: 44658000 -18.9518 6.66685 -10.3455 8.77009 20.0902 13.0584 -9.7636 13.4854 10.1344 TIMING: 44658000 CPU: 55385.5, 0.00924585/step Wall: 55385.5, 0.00924585/step, 13.7198 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44658000 1892.4728 10416.7045 6896.6708 89.6340 -81570.8544 657.9866 0.0000 0.0000 24436.9118 -37180.4738 310.5475 -61617.3856 -37005.6705 310.3162 258.8156 266.6790 350133.5368 3.7936 3.7576 PRESSURE: 44658500 151.178 -23.6779 41.1207 -23.6779 403.789 124.344 41.1207 124.344 21.7264 GPRESSURE: 44658500 157.29 31.5789 90.5912 -31.7615 474.904 37.8518 97.4275 67.0768 91.5482 PRESSAVG: 44658500 14.6888 -41.0218 -3.99235 -41.0218 -32.3603 62.6947 -3.99235 62.6947 26.4671 GPRESSAVG: 44658500 15.0882 -39.893 -2.78204 -41.5595 -32.246 62.3795 -6.30258 62.9811 26.8321 TIMING: 44658500 CPU: 55390.1, 0.00920136/step Wall: 55390.1, 0.00920136/step, 13.6525 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44658500 1849.0386 10357.2027 6881.7647 94.1188 -81558.2882 692.9288 0.0000 0.0000 24411.7123 -37271.5223 310.2272 -61683.2346 -37091.1695 309.6788 192.2309 241.2473 349780.8377 2.9318 3.2248 LDB: ============= START OF LOAD BALANCING ============== 55392.5 LDB: ============== END OF LOAD BALANCING =============== 55392.5 LDB: =============== DONE WITH MIGRATION ================ 55392.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55392.9 LDB: Largest compute 732 load 0.045745 is 13.9% of average load 0.329261 LDB: Average compute 0.011228 is 3.4% of average load 0.329261 LDB: TIME 55392.9 LOAD: AVG 0.329261 MAX 0.355082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55392.9 LOAD: AVG 0.329261 MAX 0.355082 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55392.9 LOAD: AVG 0.329261 MAX 0.347092 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55392.9 LDB: =============== DONE WITH MIGRATION ================ 55392.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44659000 177.699 82.9023 -50.3492 82.9023 -204.563 -69.725 -50.3492 -69.725 89.2653 GPRESSURE: 44659000 244.599 209.996 -70.0315 -39.747 -358.36 -122.265 -78.5581 -22.4657 246.15 PRESSAVG: 44659000 -1.25112 9.3684 -8.23388 9.3684 2.98599 -34.2284 -8.23388 -34.2284 10.1006 GPRESSAVG: 44659000 -0.60691 11.7559 -9.94111 8.52109 1.2622 -33.4314 -10.2305 -32.2892 10.3768 TIMING: 44659000 CPU: 55394.7, 0.00923412/step Wall: 55394.7, 0.00923412/step, 13.6998 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44659000 1893.8811 10567.7658 6906.6771 97.9559 -81317.7039 496.3139 0.0000 0.0000 24356.2794 -36998.8307 309.5228 -61355.1101 -36818.7390 309.7840 20.8003 44.1296 351192.0240 3.9451 3.6774 PRESSURE: 44659500 -323.667 1.58824 17.6248 1.58824 -59.0123 119.287 17.6248 119.287 -408.802 GPRESSURE: 44659500 -468.742 249.773 -18.8279 -227.029 82.977 170.406 -40.6777 10.1229 -259.918 PRESSAVG: 44659500 -27.2135 6.391 -58.9545 6.391 19.3001 13.658 -58.9545 13.658 0.604262 GPRESSAVG: 44659500 -27.6777 7.66185 -59.4561 5.29823 19.5474 14.4411 -57.5872 11.103 -0.111764 TIMING: 44659500 CPU: 55399.3, 0.00921425/step Wall: 55399.3, 0.00921424/step, 13.6691 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44659500 1899.4125 10509.4102 6943.3044 85.9970 -81409.4330 534.5865 0.0000 0.0000 24410.2014 -37026.5210 310.2080 -61436.7224 -36839.8391 310.8951 -263.8271 -215.2275 350672.9396 -2.4364 -2.7474 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 -150.991 48.976 114.309 48.976 -259.431 -81.4293 114.309 -81.4293 -297.225 GPRESSURE: 44660000 -136.189 -41.9412 189.617 298.032 -45.158 -17.0246 82.9544 -46.2526 -442.671 PRESSAVG: 44660000 -16.3646 5.5259 22.9318 5.5259 16.943 -2.03348 22.9318 -2.03348 -7.55824 GPRESSAVG: 44660000 -17.4544 4.73155 23.6946 4.34116 16.292 -1.54204 23.2113 -1.81265 -8.1793 TIMING: 44660000 CPU: 55403.9, 0.00920083/step Wall: 55403.9, 0.00920083/step, 13.6479 hours remaining, 3914.058594 MB of memory 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 1990.2406 10393.6706 6940.4165 87.2036 -81298.2813 480.4023 0.0000 0.0000 24280.2591 -37126.0886 308.5567 -61406.3477 -36959.2364 309.8586 -235.8823 -208.0057 349454.2287 -2.3266 -3.1139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44660000 LDB: ============= START OF LOAD BALANCING ============== 55407.3 LDB: ============== END OF LOAD BALANCING =============== 55407.3 LDB: =============== DONE WITH MIGRATION ================ 55407.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55407.7 LDB: Largest compute 3083 load 0.041847 is 12.8% of average load 0.327963 LDB: Average compute 0.011222 is 3.4% of average load 0.327963 LDB: TIME 55407.7 LOAD: AVG 0.327963 MAX 0.355192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55407.7 LOAD: AVG 0.327963 MAX 0.355192 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55407.7 LOAD: AVG 0.327963 MAX 0.345379 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55407.7 LDB: =============== DONE WITH MIGRATION ================ 55407.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44660500 271.689 182.5 -279.364 182.5 48.6742 -35.7703 -279.364 -35.7703 76.1896 GPRESSURE: 44660500 232.358 192.481 -238.597 184.225 77.8234 78.2557 -485.093 -84.1349 184.687 PRESSAVG: 44660500 3.38175 10.6439 -28.2758 10.6439 -2.24449 25.5254 -28.2758 25.5254 -14.8394 GPRESSAVG: 44660500 2.87892 10.6721 -28.3731 9.2368 -3.86426 23.8019 -27.2712 25.5619 -14.1266 TIMING: 44660500 CPU: 55408.5, 0.00932409/step Wall: 55408.5, 0.00932409/step, 13.8294 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44660500 1845.8548 10449.0163 6886.3741 86.1593 -81410.4788 568.4532 0.0000 0.0000 24404.7772 -37169.8439 310.1391 -61574.6210 -36985.0607 309.2912 132.1844 164.9562 350346.1253 -4.5674 -5.0373 PRESSURE: 44661000 459.633 146.909 89.7121 146.909 193.646 213.481 89.7121 213.481 -549.543 GPRESSURE: 44661000 396.794 127.488 20.8986 320.842 207.854 256.179 157.43 102.154 -423.456 PRESSAVG: 44661000 -61.2031 26.5068 51.8012 26.5068 25.6138 19.7351 51.8012 19.7351 -22.9739 GPRESSAVG: 44661000 -61.0931 24.9923 51.6712 27.7722 24.8562 17.4056 52.9162 18.4949 -23.4426 TIMING: 44661000 CPU: 55413.2, 0.00925816/step Wall: 55413.2, 0.00925816/step, 13.7304 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44661000 1894.6560 10575.5250 6850.5157 92.7088 -81253.9998 513.4239 0.0000 0.0000 24474.1286 -36853.0418 311.0204 -61327.1704 -36681.5726 311.0547 34.5788 60.3974 349598.5212 -19.5211 -19.8932 PRESSURE: 44661500 403.554 101.765 -71.3926 101.765 105.884 -51.079 -71.3926 -51.079 -125.831 GPRESSURE: 44661500 403.481 111.067 2.11868 169.88 158.199 -125.854 -20.758 -246.106 -83.3515 PRESSAVG: 44661500 -40.7751 36.2928 18.5677 36.2928 -16.851 8.47673 18.5677 8.47673 -2.9586 GPRESSAVG: 44661500 -43.5816 37.4023 20.1897 34.6158 -16.7818 9.53063 16.6222 7.3804 -2.22654 TIMING: 44661500 CPU: 55417.8, 0.00921733/step Wall: 55417.8, 0.00921733/step, 13.6685 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44661500 1859.0584 10525.5512 6830.7503 97.0684 -81534.7295 723.5786 0.0000 0.0000 24505.2114 -36993.5112 311.4154 -61498.7226 -36822.3892 310.4858 127.8691 159.4429 349090.7623 -20.1949 -20.8633 LDB: ============= START OF LOAD BALANCING ============== 55422.1 LDB: ============== END OF LOAD BALANCING =============== 55422.1 LDB: =============== DONE WITH MIGRATION ================ 55422.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55422.5 LDB: Largest compute 3368 load 0.042079 is 12.8% of average load 0.328434 LDB: Average compute 0.011219 is 3.4% of average load 0.328434 LDB: TIME 55422.5 LOAD: AVG 0.328434 MAX 0.356616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55422.5 LOAD: AVG 0.328434 MAX 0.356616 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55422.5 LOAD: AVG 0.328434 MAX 0.345747 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55422.5 LDB: =============== DONE WITH MIGRATION ================ 55422.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44662000 267.007 -108.604 207.581 -108.604 33.6548 -645.349 207.581 -645.349 -456.31 GPRESSURE: 44662000 330.013 -264.157 167.394 33.7535 42.1268 -790.858 16.7826 -547.273 -468.164 PRESSAVG: 44662000 -19.2819 -31.9575 46.4772 -31.9575 46.9595 41.3648 46.4772 41.3648 8.99568 GPRESSAVG: 44662000 -17.1839 -32.3824 46.6358 -31.9387 47.3945 43.1428 46.1449 42.8883 7.69773 TIMING: 44662000 CPU: 55422.4, 0.00927984/step Wall: 55422.4, 0.00927984/step, 13.7599 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44662000 1933.8820 10414.3962 6909.1886 98.9447 -81268.5066 515.9131 0.0000 0.0000 24273.7306 -37122.4515 308.4737 -61396.1821 -36942.8252 310.3510 -51.8825 -32.0081 348934.7625 12.2244 12.6361 PRESSURE: 44662500 384.997 73.3319 304.271 73.3319 -17.1858 72.5335 304.271 72.5335 126.602 GPRESSURE: 44662500 389.14 10.4343 180.144 89.3856 34.2489 33.0677 108.858 -0.0711434 174.431 PRESSAVG: 44662500 0.0182595 -40.5042 -1.11886 -40.5042 28.0228 -51.1791 -1.11886 -51.1791 -22.5304 GPRESSAVG: 44662500 0.307051 -42.4998 -3.56746 -41.1858 26.9639 -51.9794 -0.228329 -51.8351 -21.9302 TIMING: 44662500 CPU: 55427, 0.00918675/step Wall: 55427, 0.00918675/step, 13.6206 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44662500 1887.0402 10356.3211 6924.3466 80.1969 -81643.9252 767.1147 0.0000 0.0000 24260.2128 -37368.6929 308.3019 -61628.9057 -37191.5309 309.8228 164.8042 199.2733 349628.3667 1.8369 1.7803 PRESSURE: 44663000 -397.196 -418.131 -145.728 -418.131 -681.031 -18.8202 -145.728 -18.8202 -447.744 GPRESSURE: 44663000 -319.654 -412.687 -104.809 -325.137 -721.785 56.6353 -2.998 338.679 -356.217 PRESSAVG: 44663000 -35.0209 19.9916 23.1727 19.9916 -1.08037 4.25266 23.1727 4.25266 0.879671 GPRESSAVG: 44663000 -35.5518 20.7275 23.8608 20.799 0.396907 4.6121 22.9978 5.06479 0.612801 TIMING: 44663000 CPU: 55431.6, 0.00923397/step Wall: 55431.6, 0.00923397/step, 13.6894 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44663000 1868.5762 10309.3014 6944.5319 94.4465 -81271.4150 310.5704 0.0000 0.0000 24486.8450 -37257.1437 311.1820 -61743.9887 -37073.8155 309.5702 -508.6573 -465.8853 349084.4889 -11.7405 -11.5140 LDB: ============= START OF LOAD BALANCING ============== 55436.9 LDB: ============== END OF LOAD BALANCING =============== 55436.9 LDB: =============== DONE WITH MIGRATION ================ 55436.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55437.2 LDB: Largest compute 732 load 0.042395 is 13.0% of average load 0.327215 LDB: Average compute 0.011205 is 3.4% of average load 0.327215 LDB: TIME 55437.2 LOAD: AVG 0.327215 MAX 0.356168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55437.2 LOAD: AVG 0.327215 MAX 0.356168 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55437.2 LOAD: AVG 0.327215 MAX 0.344822 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55437.2 LDB: =============== DONE WITH MIGRATION ================ 55437.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44663500 -161.389 29.7695 101.517 29.7695 -262.12 -351.535 101.517 -351.535 -204.914 GPRESSURE: 44663500 -13.5141 130.186 54.463 -26.1531 -417.935 -484.313 198.55 -266.541 -147.229 PRESSAVG: 44663500 43.1352 13.681 19.8587 13.681 20.2145 -26.0159 19.8587 -26.0159 26.104 GPRESSAVG: 44663500 43.1888 14.6986 21.0549 11.9834 19.5833 -25.5745 19.5847 -26.0566 26.1041 TIMING: 44663500 CPU: 55436.3, 0.00924855/step Wall: 55436.3, 0.00924855/step, 13.7097 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44663500 1957.4159 10345.3588 6904.8861 75.5867 -81139.1768 454.0654 0.0000 0.0000 24506.0754 -36895.7885 311.4264 -61401.8639 -36725.4002 310.7623 -209.4745 -192.8926 351346.8764 29.8179 29.6254 PRESSURE: 44664000 -391.493 152.643 -208.608 152.643 -1240.92 -207.284 -208.608 -207.284 -899.172 GPRESSURE: 44664000 -401.593 270.641 -65.5087 254.514 -1250.93 -280.233 -22.5167 10.872 -863.889 PRESSAVG: 44664000 -4.37607 19.2891 43.6324 19.2891 9.85193 12.189 43.6324 12.189 1.35624 GPRESSAVG: 44664000 -4.03306 19.3857 43.0705 21.5158 10.625 11.5846 42.8457 13.297 1.10239 TIMING: 44664000 CPU: 55440.9, 0.00924571/step Wall: 55440.9, 0.0092457/step, 13.7042 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44664000 1904.0269 10423.9674 6887.7355 101.6549 -80836.0284 239.5226 0.0000 0.0000 24478.9319 -36800.1892 311.0815 -61279.1211 -36617.2220 311.0418 -843.8617 -838.8049 351553.6995 2.2774 2.5648 PRESSURE: 44664500 -25.5883 -92.6494 21.2108 -92.6494 -135.965 409.436 21.2108 409.436 -431.727 GPRESSURE: 44664500 -33.9904 -27.2891 96.994 -194.559 -66.5079 348.925 83.28 301.593 -373.59 PRESSAVG: 44664500 -27.6254 7.9398 40.0647 7.9398 11.5598 -26.2553 40.0647 -26.2553 -1.44121 GPRESSAVG: 44664500 -26.3838 7.27439 38.471 7.04941 10.5653 -28.6363 40.6865 -26.4176 -0.928405 TIMING: 44664500 CPU: 55445.5, 0.00929593/step Wall: 55445.5, 0.00929593/step, 13.7773 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44664500 1867.8399 10437.7677 6861.3155 81.0207 -81379.4009 642.6107 0.0000 0.0000 24423.6240 -37065.2224 310.3786 -61488.8464 -36892.5507 311.4028 -197.7601 -158.0295 350717.5588 -5.8356 -5.5823 LDB: ============= START OF LOAD BALANCING ============== 55451.7 LDB: ============== END OF LOAD BALANCING =============== 55451.7 LDB: =============== DONE WITH MIGRATION ================ 55451.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55452.1 LDB: Largest compute 454 load 0.045536 is 13.9% of average load 0.327464 LDB: Average compute 0.011183 is 3.4% of average load 0.327464 LDB: TIME 55452.1 LOAD: AVG 0.327464 MAX 0.362703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55452.1 LOAD: AVG 0.327464 MAX 0.362703 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55452.1 LOAD: AVG 0.327464 MAX 0.344876 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55452.1 LDB: =============== DONE WITH MIGRATION ================ 55452.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44665000 WRITING COORDINATES TO RESTART FILE AT STEP 44665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44665000 -661.714 -205.634 -140.969 -205.634 -123.637 201.121 -140.969 201.121 -412.83 GPRESSURE: 44665000 -568.988 -285.653 -115.797 -196.143 -155.688 163.977 -265.785 235.302 -389.689 PRESSAVG: 44665000 -31.2038 -3.19373 22.7098 -3.19373 4.51987 5.14474 22.7098 5.14474 -6.78177 GPRESSAVG: 44665000 -30.1997 -2.90952 21.5265 -3.3732 3.79166 3.83416 22.0093 4.74726 -6.57369 TIMING: 44665000 CPU: 55450.2, 0.00938179/step Wall: 55450.2, 0.00938179/step, 13.9033 hours remaining, 3914.058594 MB of memory 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 1911.7146 10404.6833 6937.5830 96.5560 -81481.1179 701.6850 0.0000 0.0000 24150.8369 -37278.0592 306.9120 -61428.8961 -37099.1183 309.7274 -399.3939 -371.4550 351593.9942 -11.1552 -10.9939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44665000 PRESSURE: 44665500 -183.518 5.8998 -56.7341 5.8998 -94.7061 300.441 -56.7341 300.441 -381.273 GPRESSURE: 44665500 -47.87 -30.7187 40.7074 -27.2965 -152.619 144.765 -205.385 69.8962 -366.327 PRESSAVG: 44665500 16.3679 36.9008 27.3624 36.9008 -6.73654 -58.9847 27.3624 -58.9847 0.736619 GPRESSAVG: 44665500 13.106 37.8526 28.3771 36.0099 -6.48507 -60.1151 26.8945 -56.2823 1.27001 TIMING: 44665500 CPU: 55454.8, 0.00920817/step Wall: 55454.8, 0.00920817/step, 13.6447 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44665500 1872.4055 10235.7962 6879.7859 90.4537 -81718.1857 771.9130 0.0000 0.0000 24220.7253 -37647.1060 307.8001 -61867.8313 -37473.4871 308.6415 -219.8324 -188.9386 350864.9780 3.4560 2.6303 PRESSURE: 44666000 -401.229 -41.2589 77.4326 -41.2589 310.611 203.704 77.4326 203.704 1027.02 GPRESSURE: 44666000 -289.259 -71.89 -8.85427 -63.7432 198.822 335.822 379.642 177.204 1120.39 PRESSAVG: 44666000 -17.3484 7.50842 6.03259 7.50842 52.1499 -6.63313 6.03259 -6.63313 1.60263 GPRESSAVG: 44666000 -15.3916 7.93745 5.84854 7.66171 54.5987 -4.67908 5.58711 -7.97171 1.21291 TIMING: 44666000 CPU: 55459.4, 0.00919277/step Wall: 55459.4, 0.00919277/step, 13.6206 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44666000 1853.0892 10317.9713 6919.0934 90.6465 -81453.1046 788.8129 0.0000 0.0000 24211.7167 -37271.7746 307.6856 -61483.4913 -37100.0966 308.2531 312.1334 343.3192 349648.7253 12.1347 13.4733 PRESSURE: 44666500 20.0552 15.1931 75.7845 15.1931 -565.988 267.368 75.7845 267.368 -265.286 GPRESSURE: 44666500 -15.487 -1.37084 22.757 6.87849 -548.498 261.34 -32.1458 137.333 -170.462 PRESSAVG: 44666500 -8.73008 -8.28978 -17.0619 -8.28978 47.0193 76.2748 -17.0619 76.2748 15.5913 GPRESSAVG: 44666500 -7.36552 -9.61966 -17.605 -6.80755 46.03 75.9493 -16.8752 77.0671 16.2952 TIMING: 44666500 CPU: 55464, 0.0091997/step Wall: 55464, 0.0091997/step, 13.6296 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44666500 1897.3454 10373.0039 6887.3656 93.2070 -81348.4498 486.2784 0.0000 0.0000 24361.8736 -37249.3758 309.5939 -61611.2494 -37074.9431 309.6520 -270.4062 -244.8156 351516.8401 17.9602 18.3199 LDB: ============= START OF LOAD BALANCING ============== 55466.5 LDB: ============== END OF LOAD BALANCING =============== 55466.5 LDB: =============== DONE WITH MIGRATION ================ 55466.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55466.8 LDB: Largest compute 3083 load 0.040740 is 12.4% of average load 0.328136 LDB: Average compute 0.011179 is 3.4% of average load 0.328136 LDB: TIME 55466.9 LOAD: AVG 0.328136 MAX 0.354778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55466.9 LOAD: AVG 0.328136 MAX 0.354778 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55466.9 LOAD: AVG 0.328136 MAX 0.345718 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55466.9 LDB: =============== DONE WITH MIGRATION ================ 55466.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44667000 12.1414 -100 -594.982 -100 -48.2576 -21.797 -594.982 -21.797 123.116 GPRESSURE: 44667000 -80.9338 -242.17 -687.447 -6.50964 169.164 41.3133 -672.209 -14.1475 83.8592 PRESSAVG: 44667000 -17.5847 14.5727 -63.5691 14.5727 -46.0633 3.59708 -63.5691 3.59708 0.606671 GPRESSAVG: 44667000 -16.6994 16.8 -63.3335 14.4267 -46.0242 4.19379 -62.7755 1.94361 1.01688 TIMING: 44667000 CPU: 55468.6, 0.00920948/step Wall: 55468.6, 0.00920947/step, 13.6428 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44667000 1916.7678 10511.8140 6920.3010 96.9185 -81319.0743 452.5385 0.0000 0.0000 24515.8000 -36904.9346 311.5500 -61420.7346 -36732.0488 310.7695 29.0000 57.3631 349417.6635 -21.0138 -20.5689 PRESSURE: 44667500 149.779 -5.3253 12.6447 -5.3253 462.803 -39.1715 12.6447 -39.1715 -85.6679 GPRESSURE: 44667500 379.855 -29.0608 58.0864 169.434 248.347 -172.426 -184.819 90.6632 -28.8488 PRESSAVG: 44667500 47.5293 -7.27751 -25.6587 -7.27751 -34.545 1.65362 -25.6587 1.65362 0.528971 GPRESSAVG: 44667500 47.5806 -6.32256 -25.618 -4.49419 -34.6974 1.00085 -24.9158 2.24716 -0.732488 TIMING: 44667500 CPU: 55473.2, 0.00925333/step Wall: 55473.2, 0.00925333/step, 13.7065 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44667500 1979.3852 10513.1202 6853.6921 77.1557 -81321.2794 692.9674 0.0000 0.0000 24551.7365 -36653.2223 312.0067 -61204.9587 -36486.6038 312.3192 175.6380 199.7843 351376.0393 4.5044 4.0502 PRESSURE: 44668000 -350.603 -35.8585 -120.849 -35.8585 54.595 -172.59 -120.849 -172.59 -686.365 GPRESSURE: 44668000 -189.46 -149.731 -4.80279 -10.7258 97.8986 -230.483 -236.054 -118.659 -849.213 PRESSAVG: 44668000 -37.8016 -21.2073 35.316 -21.2073 25.1482 16.5543 35.316 16.5543 29.4899 GPRESSAVG: 44668000 -38.161 -20.7568 32.6022 -22.5023 25.4251 15.78 34.9664 17.6349 30.2832 TIMING: 44668000 CPU: 55477.8, 0.00913642/step Wall: 55477.8, 0.00913642/step, 13.5321 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44668000 2025.0235 10497.5342 6858.5058 92.9687 -81587.4162 851.0832 0.0000 0.0000 24585.3803 -36676.9205 312.4342 -61262.3008 -36501.6972 312.0013 -327.4576 -313.5914 351182.3420 5.6121 5.8491 LDB: ============= START OF LOAD BALANCING ============== 55481.2 LDB: ============== END OF LOAD BALANCING =============== 55481.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55481.2 LDB: ============= START OF LOAD BALANCING ============== 55481.6 LDB: Largest compute 732 load 0.046116 is 14.1% of average load 0.327260 LDB: Average compute 0.011176 is 3.4% of average load 0.327260 LDB: TIME 55481.6 LOAD: AVG 0.32726 MAX 0.350209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55481.6 LOAD: AVG 0.32726 MAX 0.350209 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55481.6 LOAD: AVG 0.32726 MAX 0.344731 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55481.6 LDB: =============== DONE WITH MIGRATION ================ 55481.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44668500 667.975 240.198 95.6335 240.198 152.446 -98.7684 95.6335 -98.7684 577.748 GPRESSURE: 44668500 616.582 266.552 155.077 254.901 267.578 -111.69 -78.1031 -47.0339 619.07 PRESSAVG: 44668500 18.0091 14.0982 -77.0603 14.0982 -1.91579 35.3641 -77.0603 35.3641 20.2443 GPRESSAVG: 44668500 17.302 13.4472 -77.0496 14.4596 -3.29553 33.9236 -75.7851 36.586 21.4223 TIMING: 44668500 CPU: 55482.4, 0.00919633/step Wall: 55482.4, 0.00919633/step, 13.6195 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44668500 1907.6093 10425.0094 6887.6583 100.5252 -81638.2846 846.2736 0.0000 0.0000 24601.5784 -36869.6304 312.6401 -61471.2089 -36683.8312 311.1597 466.0563 501.0766 351239.2142 12.1125 11.8096 PRESSURE: 44669000 -155.04 63.2979 76.7738 63.2979 8.08821 174.082 76.7738 174.082 189.205 GPRESSURE: 44669000 -77.8356 83.5005 80.3881 -71.7563 128.633 138.944 -77.7234 233.461 62.6197 PRESSAVG: 44669000 -10.5327 -35.1005 -12.0928 -35.1005 -32.3623 34.8089 -12.0928 34.8089 16.0943 GPRESSAVG: 44669000 -9.89528 -34.2984 -11.8628 -34.3313 -33.6398 35.7334 -12.6241 33.5781 16.0985 TIMING: 44669000 CPU: 55487, 0.00918513/step Wall: 55487, 0.00918513/step, 13.6017 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44669000 1918.0563 10503.6348 6980.2187 79.7897 -81485.2184 728.6752 0.0000 0.0000 24365.3404 -36909.5032 309.6379 -61274.8436 -36729.9244 310.6285 14.0844 37.8056 350446.0624 -8.9336 -9.1455 PRESSURE: 44669500 145.197 -140.259 -21.2174 -140.259 154.929 -101.511 -21.2174 -101.511 -249.037 GPRESSURE: 44669500 38.4877 -11.574 75.7419 76.3376 121.278 -109.705 0.550285 -133.781 -89.249 PRESSAVG: 44669500 -1.18641 -37.8822 -17.2486 -37.8822 -18.2985 69.8746 -17.2486 69.8746 2.86477 GPRESSAVG: 44669500 -1.4351 -37.824 -17.9693 -37.6261 -16.6836 69.7106 -14.8804 69.294 3.36135 TIMING: 44669500 CPU: 55491.6, 0.0092594/step Wall: 55491.6, 0.0092594/step, 13.7103 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44669500 1890.5900 10375.7132 6875.8791 85.3568 -81476.8999 783.0939 0.0000 0.0000 24448.5515 -37017.7154 310.6954 -61466.2669 -36843.3886 309.7309 17.0295 23.5056 351947.0526 -5.5400 -4.9191 LDB: ============= START OF LOAD BALANCING ============== 55495.9 LDB: ============== END OF LOAD BALANCING =============== 55495.9 LDB: =============== DONE WITH MIGRATION ================ 55495.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55496.3 LDB: Largest compute 1030 load 0.041342 is 12.6% of average load 0.326847 LDB: Average compute 0.011156 is 3.4% of average load 0.326847 LDB: TIME 55496.3 LOAD: AVG 0.326847 MAX 0.348073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55496.3 LOAD: AVG 0.326847 MAX 0.348073 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55496.3 LOAD: AVG 0.326847 MAX 0.344198 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55496.3 LDB: =============== DONE WITH MIGRATION ================ 55496.3 Info: useSync: 1 useProxySync: 0 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 63.1549 -41.9554 279.787 -41.9554 330.371 331.699 279.787 331.699 192.804 GPRESSURE: 44670000 55.0761 -56.6597 277.155 -9.97176 373.721 257.363 111.509 243.515 193.966 PRESSAVG: 44670000 -22.1737 -61.2319 11.904 -61.2319 40.7331 82.439 11.904 82.439 -19.356 GPRESSAVG: 44670000 -21.9831 -62.5291 12.5463 -62.7449 40.3401 80.8379 10.3625 82.733 -18.2477 TIMING: 44670000 CPU: 55496.2, 0.00922307/step Wall: 55496.2, 0.00922307/step, 13.6553 hours remaining, 3914.058594 MB of memory 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 1865.5624 10454.3051 6861.6949 92.8287 -81480.8474 644.4562 0.0000 0.0000 24390.9333 -37171.0669 309.9632 -61562.0002 -36996.3648 309.9813 195.4433 207.5876 350520.9872 -0.2656 0.0364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44670000 PRESSURE: 44670500 188.084 -173.114 -195.407 -173.114 -349.577 -8.36459 -195.407 -8.36459 309.442 GPRESSURE: 44670500 211.393 -91.9689 -135.872 -236.146 -221.008 -153.648 -126.01 16.2448 174.812 PRESSAVG: 44670500 7.98315 -10.9371 31.0171 -10.9371 22.9843 39.5286 31.0171 39.5286 -15.3644 GPRESSAVG: 44670500 7.42363 -10.5702 30.7731 -11.3602 21.9533 39.062 31.854 39.9005 -14.8478 TIMING: 44670500 CPU: 55500.9, 0.00921438/step Wall: 55500.9, 0.00921439/step, 13.6411 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44670500 1935.4738 10441.0093 6875.3559 90.7944 -81733.6218 852.5452 0.0000 0.0000 24534.0400 -37004.4032 311.7818 -61538.4432 -36823.6044 310.9709 49.3160 55.0659 350618.8682 5.2010 4.8430 PRESSURE: 44671000 -16.4768 -155.047 -194.603 -155.047 -93.3649 261.239 -194.603 261.239 -47.2329 GPRESSURE: 44671000 123.468 -267.189 -398.688 -55.0963 -159.356 238.823 -122.695 202.668 -165.097 PRESSAVG: 44671000 9.58948 16.281 28.8518 16.281 -6.80448 84.4986 28.8518 84.4986 21.2793 GPRESSAVG: 44671000 10.3321 14.95 29.9227 17.2575 -9.56746 84.5546 27.477 86.0541 21.1734 TIMING: 44671000 CPU: 55505.5, 0.00922421/step Wall: 55505.5, 0.00922421/step, 13.6544 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44671000 1925.6906 10530.6881 6884.5780 89.4944 -81089.4979 390.2281 0.0000 0.0000 24282.5123 -36986.3064 308.5853 -61268.8188 -36819.2274 310.2022 -52.3582 -66.9950 350974.6923 8.0214 7.3127 LDB: ============= START OF LOAD BALANCING ============== 55510.7 LDB: ============== END OF LOAD BALANCING =============== 55510.7 LDB: =============== DONE WITH MIGRATION ================ 55510.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55511.1 LDB: Largest compute 3083 load 0.043436 is 13.2% of average load 0.327915 LDB: Average compute 0.011211 is 3.4% of average load 0.327915 LDB: TIME 55511.1 LOAD: AVG 0.327915 MAX 0.353024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55511.1 LOAD: AVG 0.327915 MAX 0.353024 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55511.1 LOAD: AVG 0.327915 MAX 0.34558 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55511.1 LDB: =============== DONE WITH MIGRATION ================ 55511.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44671500 -597.947 265.264 522.666 265.264 -156.314 -359.818 522.666 -359.818 65.788 GPRESSURE: 44671500 -477.822 333.787 499.819 132.168 -147.156 -507.409 545.908 -129.354 -48.7131 PRESSAVG: 44671500 -18.6568 -6.6331 9.95015 -6.6331 26.4419 20.6673 9.95015 20.6673 36.1902 GPRESSAVG: 44671500 -18.8045 -5.37751 10.8152 -8.74178 27.1154 19.2911 10.1658 18.1092 35.5437 TIMING: 44671500 CPU: 55510.1, 0.00922473/step Wall: 55510.1, 0.00922473/step, 13.6539 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44671500 1908.7209 10436.6625 6828.7204 84.7753 -81019.2734 272.8034 0.0000 0.0000 24385.3436 -37102.2473 309.8921 -61487.5909 -36916.6793 310.6560 -229.4910 -224.5637 351465.5662 14.6584 14.6182 PRESSURE: 44672000 422.443 -192.471 -173.597 -192.471 -20.9992 384.638 -173.597 384.638 147.333 GPRESSURE: 44672000 338.295 -104.38 -191.2 -98.6911 36.1662 378.499 15.7777 322.909 275.288 PRESSAVG: 44672000 -28.191 -7.64713 -42.1261 -7.64713 12.405 15.68 -42.1261 15.68 13.1034 GPRESSAVG: 44672000 -28.4631 -6.76169 -41.7104 -8.53616 13.8759 14.2738 -42.7504 17.5441 13.5313 TIMING: 44672000 CPU: 55514.7, 0.009174/step Wall: 55514.7, 0.009174/step, 13.5775 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44672000 1958.1191 10526.2849 6892.0918 82.5855 -81438.8847 634.1304 0.0000 0.0000 24491.4128 -36854.2602 311.2401 -61345.6731 -36679.5586 310.4610 182.9255 216.5833 348861.5234 -0.8942 -0.3520 PRESSURE: 44672500 537.561 -34.1277 264.18 -34.1277 609.822 314.836 264.18 314.836 22.5808 GPRESSURE: 44672500 600.115 -122.475 411.837 -54.4 495.915 190.274 92.9154 147.107 114.932 PRESSAVG: 44672500 -6.78665 14.4924 16.4226 14.4924 1.31479 25.4419 16.4226 25.4419 -8.03246 GPRESSAVG: 44672500 -8.35081 14.8123 16.7985 15.3548 1.54155 26.4771 17.9765 24.4991 -5.74913 TIMING: 44672500 CPU: 55519.3, 0.00926035/step Wall: 55519.3, 0.00926035/step, 13.704 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44672500 1884.6212 10603.8081 6876.8211 96.4097 -81515.8836 698.6229 0.0000 0.0000 24402.3301 -36953.2704 310.1080 -61355.6005 -36773.7983 310.6020 389.9879 403.6538 350155.1903 -4.5014 -4.1861 LDB: ============= START OF LOAD BALANCING ============== 55525.4 LDB: ============== END OF LOAD BALANCING =============== 55525.4 LDB: =============== DONE WITH MIGRATION ================ 55525.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55525.8 LDB: Largest compute 454 load 0.042479 is 13.0% of average load 0.326246 LDB: Average compute 0.011135 is 3.4% of average load 0.326246 LDB: TIME 55525.8 LOAD: AVG 0.326246 MAX 0.357526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55525.8 LOAD: AVG 0.326246 MAX 0.357526 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55525.8 LOAD: AVG 0.326246 MAX 0.343971 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55525.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55525.8 PRESSURE: 44673000 -563.864 -236.829 -242.151 -236.829 254.671 -59.1114 -242.151 -59.1114 770.005 GPRESSURE: 44673000 -460.311 -304.678 -333.405 -201.544 186.683 -125.489 -396.643 -193.476 703.71 PRESSAVG: 44673000 35.3207 12.0177 -55.4125 12.0177 -32.1572 20.1818 -55.4125 20.1818 4.4401 GPRESSAVG: 44673000 34.7342 13.2153 -57.8495 11.9135 -32.0125 19.1232 -53.8203 20.6301 5.69141 TIMING: 44673000 CPU: 55523.9, 0.00923692/step Wall: 55523.9, 0.00923692/step, 13.6681 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44673000 1903.0186 10333.4719 6850.3131 88.9646 -81352.2494 835.4760 0.0000 0.0000 24433.6563 -36907.3490 310.5061 -61341.0053 -36725.4015 311.0460 153.6039 143.3608 353266.3251 2.5346 2.8044 PRESSURE: 44673500 -685.511 -56.7456 -81.0851 -56.7456 -57.041 -321.001 -81.0851 -321.001 -565.204 GPRESSURE: 44673500 -656.637 -96.8656 30.7096 128.44 -167.795 -501.75 4.97384 -262.051 -371.561 PRESSAVG: 44673500 -1.67591 13.4972 -44.6469 13.4972 4.06723 50.5626 -44.6469 50.5626 -11.9411 GPRESSAVG: 44673500 -2.35976 14.0198 -45.0586 15.0727 3.53661 47.0935 -45.2117 51.6198 -11.4555 TIMING: 44673500 CPU: 55528.5, 0.00917712/step Wall: 55528.5, 0.00917712/step, 13.5783 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44673500 1918.5279 10407.9148 6886.1022 92.5864 -81378.1646 563.3108 0.0000 0.0000 24476.6041 -37033.1185 311.0519 -61509.7226 -36861.6815 310.6378 -435.9189 -398.6643 352562.1734 -3.1833 -3.4262 PRESSURE: 44674000 -68.734 -3.44188 379.673 -3.44188 121.62 166.116 379.673 166.116 -580.348 GPRESSURE: 44674000 108.052 -36.6288 291.586 142.002 67.196 125.105 345.49 53.4991 -656.737 PRESSAVG: 44674000 -42.8972 -18.1892 3.04115 -18.1892 24.0443 55.4216 3.04115 55.4216 -13.6489 GPRESSAVG: 44674000 -42.4333 -18.8135 4.47802 -20.1135 24.3425 55.7221 3.48144 54.47 -13.1952 TIMING: 44674000 CPU: 55533.1, 0.00920118/step Wall: 55533.1, 0.00920118/step, 13.6126 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44674000 1949.4618 10492.8040 6851.4344 86.1727 -81256.3005 546.0200 0.0000 0.0000 24489.7085 -36840.6990 311.2184 -61330.4075 -36661.9871 310.9392 -175.8206 -160.4962 353201.9811 -10.8339 -10.4287 PRESSURE: 44674500 -424.027 410.595 -272.132 410.595 -402.849 72.6686 -272.132 72.6686 138.701 GPRESSURE: 44674500 -327.566 395.024 -173.522 370.699 -390.676 59.5236 21.1262 -0.418034 44.837 PRESSAVG: 44674500 -46.3337 40.6919 -12.5596 40.6919 2.07894 56.5987 -12.5596 56.5987 -8.93614 GPRESSAVG: 44674500 -46.9583 41.6512 -12.7168 40.1432 1.21604 55.8056 -12.212 57.4464 -9.42973 TIMING: 44674500 CPU: 55537.7, 0.00918566/step Wall: 55537.7, 0.00918566/step, 13.5884 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44674500 1879.9433 10508.0108 6915.9993 84.0417 -81033.0158 579.3811 0.0000 0.0000 24470.6951 -36594.9445 310.9768 -61065.6396 -36408.3794 311.3379 -229.3921 -224.4686 352585.8092 -17.7303 -18.3907 LDB: ============= START OF LOAD BALANCING ============== 55540.2 LDB: ============== END OF LOAD BALANCING =============== 55540.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55540.2 LDB: ============= START OF LOAD BALANCING ============== 55540.5 LDB: Largest compute 3083 load 0.044719 is 13.7% of average load 0.326211 LDB: Average compute 0.011144 is 3.4% of average load 0.326211 LDB: TIME 55540.5 LOAD: AVG 0.326211 MAX 0.35427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55540.5 LOAD: AVG 0.326211 MAX 0.35427 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55540.5 LOAD: AVG 0.326211 MAX 0.343808 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55540.5 LDB: =============== DONE WITH MIGRATION ================ 55540.5 Info: useSync: 1 useProxySync: 0 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 257.429 137.037 -0.300375 137.037 -278.707 -105.04 -0.300375 -105.04 95.6194 GPRESSURE: 44675000 99.075 156.539 -117.672 -31.4519 -209.661 -64.2148 189.687 -128.749 137.478 PRESSAVG: 44675000 -52.9778 -30.282 55.3937 -30.282 38.2305 85.4058 55.3937 85.4058 8.96383 GPRESSAVG: 44675000 -55.6297 -30.3957 55.0783 -27.5612 37.4065 84.9125 54.4971 87.2097 11.0016 TIMING: 44675000 CPU: 55543, 0.0105353/step Wall: 55543, 0.0105353/step, 15.5835 hours remaining, 3914.058594 MB of memory 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 1897.4580 10419.9870 6916.8002 99.1399 -81141.8311 534.9634 0.0000 0.0000 24162.5034 -37110.9792 307.0602 -61273.4825 -36930.9996 310.5036 24.7803 8.9638 351524.6057 -1.9278 -2.4072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44675000 PRESSURE: 44675500 289.68 -254.85 -26.91 -254.85 -202.007 -365.387 -26.91 -365.387 466.452 GPRESSURE: 44675500 179.133 -173.249 -79.5286 -324.499 -84.9103 -512.443 -38.5453 -184.43 478.241 PRESSAVG: 44675500 -18.26 4.60298 -29.7657 4.60298 -14.7492 71.5917 -29.7657 71.5917 3.6148 GPRESSAVG: 44675500 -19.3957 6.64155 -30.2386 3.84713 -14.8551 71.0779 -30.9869 69.4623 3.69504 TIMING: 44675500 CPU: 55547.6, 0.0092182/step Wall: 55547.6, 0.0092182/step, 13.634 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44675500 1905.5564 10486.5490 6872.8835 104.5288 -81361.0604 661.9363 0.0000 0.0000 24450.1908 -36879.4156 310.7162 -61329.6063 -36693.6990 310.3584 184.7083 190.8211 351303.1804 -9.7981 -10.1852 PRESSURE: 44676000 306.054 -257.718 -94.4376 -257.718 232.732 70.3957 -94.4376 70.3957 444.084 GPRESSURE: 44676000 363.733 -183.453 -250.722 -263.232 427.45 10.9878 -150.556 140.264 245.05 PRESSAVG: 44676000 46.5755 -12.0212 19.2287 -12.0212 -44.3385 64.2674 19.2287 64.2674 9.17756 GPRESSAVG: 44676000 46.0433 -13.3847 19.2749 -11.7874 -44.2126 64.6981 20.6121 63.1938 9.69865 TIMING: 44676000 CPU: 55552.2, 0.00925894/step Wall: 55552.2, 0.00925894/step, 13.6929 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44676000 1858.9752 10538.7475 6876.2766 95.4332 -81647.7414 867.1376 0.0000 0.0000 24387.6649 -37023.5064 309.9216 -61411.1713 -36846.0808 311.2460 327.6232 345.4110 350101.0730 3.8048 3.8431 LDB: ============= START OF LOAD BALANCING ============== 55555.6 LDB: ============== END OF LOAD BALANCING =============== 55555.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55555.6 LDB: ============= START OF LOAD BALANCING ============== 55556 LDB: Largest compute 3084 load 0.043176 is 13.2% of average load 0.328233 LDB: Average compute 0.011232 is 3.4% of average load 0.328233 LDB: TIME 55556 LOAD: AVG 0.328233 MAX 0.364453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55556 LOAD: AVG 0.328233 MAX 0.364453 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55556 LOAD: AVG 0.328233 MAX 0.345592 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55556 LDB: =============== DONE WITH MIGRATION ================ 55556 Info: useSync: 1 useProxySync: 0 PRESSURE: 44676500 -517.67 14.7053 -51.227 14.7053 -327.821 -187.234 -51.227 -187.234 -462.071 GPRESSURE: 44676500 -516.915 206.237 73.0268 127.517 -243.66 -156.113 51.1968 -239.786 -477.851 PRESSAVG: 44676500 16.9751 -15.9219 -1.60564 -15.9219 32.2178 28.0234 -1.60564 28.0234 -11.1189 GPRESSAVG: 44676500 17.2303 -15.9265 -0.918782 -16.2662 31.1521 28.9805 -1.20822 29.3475 -10.4361 TIMING: 44676500 CPU: 55556.8, 0.00926374/step Wall: 55556.8, 0.00926374/step, 13.6988 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44676500 1955.3017 10515.8525 6856.1733 91.8499 -81464.4413 512.9666 0.0000 0.0000 24534.2476 -36998.0497 311.7844 -61532.2973 -36824.6993 310.6431 -435.8539 -412.8087 349702.1004 12.6913 12.6488 PRESSURE: 44677000 3.03793 -113.984 -109.217 -113.984 298.297 37.2232 -109.217 37.2232 72.6638 GPRESSURE: 44677000 -28.2177 2.06554 -11.4039 -126.68 468.184 10.8864 -19.9574 79.2853 49.632 PRESSAVG: 44677000 -20.9746 -37.9889 -28.7433 -37.9889 41.0831 50.6042 -28.7433 50.6042 1.85515 GPRESSAVG: 44677000 -21.3259 -38.0023 -29.5251 -35.8736 39.763 51.711 -29.306 50.8072 1.78279 TIMING: 44677000 CPU: 55561.5, 0.00925746/step Wall: 55561.5, 0.00925746/step, 13.6882 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44677000 1857.6698 10543.1101 6872.7637 89.1565 -81129.1132 455.4187 0.0000 0.0000 24442.4125 -36868.5820 310.6174 -61310.9944 -36691.5151 310.3560 124.6664 163.1993 350698.2520 7.3212 6.7400 PRESSURE: 44677500 -362.256 -50.6283 247.532 -50.6283 -441.345 52.5933 247.532 52.5933 13.7351 GPRESSURE: 44677500 -355.893 -46.9919 273.256 47.6578 -438.324 -55.8583 361.254 2.01157 124.504 PRESSAVG: 44677500 0.376392 -23.6968 22.8114 -23.6968 42.1662 -8.43643 22.8114 -8.43643 -3.65007 GPRESSAVG: 44677500 0.81776 -23.4704 23.263 -23.6493 41.4122 -7.61044 21.983 -7.25148 -4.10195 TIMING: 44677500 CPU: 55566.1, 0.00927323/step Wall: 55566.1, 0.00927323/step, 13.7102 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44677500 1983.8693 10522.5718 6881.8837 98.0250 -81307.2182 572.2421 0.0000 0.0000 24330.7074 -36917.9188 309.1978 -61248.6262 -36735.0384 310.9690 -263.2884 -223.2377 350702.7717 12.9642 12.7093 LDB: ============= START OF LOAD BALANCING ============== 55570.4 LDB: ============== END OF LOAD BALANCING =============== 55570.4 LDB: =============== DONE WITH MIGRATION ================ 55570.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55570.8 LDB: Largest compute 3083 load 0.042577 is 13.0% of average load 0.327091 LDB: Average compute 0.011203 is 3.4% of average load 0.327091 LDB: TIME 55570.8 LOAD: AVG 0.327091 MAX 0.356002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55570.8 LOAD: AVG 0.327091 MAX 0.356002 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55570.8 LOAD: AVG 0.327091 MAX 0.34404 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55570.8 LDB: =============== DONE WITH MIGRATION ================ 55570.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44678000 361.569 266.527 248.582 266.527 -60.162 176.207 248.582 176.207 -350.724 GPRESSURE: 44678000 218.541 121.055 228.781 236.269 -109.283 182.773 119.513 98.2354 -112.858 PRESSAVG: 44678000 10.9339 -39.9464 15.1474 -39.9464 2.98794 50.8397 15.1474 50.8397 5.20671 GPRESSAVG: 44678000 11.2951 -38.2178 13.5584 -40.7394 4.16434 49.5512 14.2123 51.4331 6.38887 TIMING: 44678000 CPU: 55570.7, 0.00927472/step Wall: 55570.7, 0.00927472/step, 13.7111 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44678000 1920.8197 10474.5795 6844.7150 91.2802 -81197.6867 553.0495 0.0000 0.0000 24683.6408 -36629.6019 313.6829 -61313.2428 -36450.5149 311.9214 -16.4390 -1.2000 351124.0964 6.3762 7.2828 PRESSURE: 44678500 -181.865 400.521 218.207 400.521 -47.602 59.9576 218.207 59.9576 -363.052 GPRESSURE: 44678500 -181.803 260.877 246.091 379.557 -3.82791 167.297 89.7359 36.1115 -323.7 PRESSAVG: 44678500 32.0057 19.3139 8.17409 19.3139 -11.0513 60.993 8.17409 60.993 -15.0504 GPRESSAVG: 44678500 32.9227 19.0613 8.04379 19.5538 -12.275 61.8954 6.97095 60.205 -16.0732 TIMING: 44678500 CPU: 55575.4, 0.00933445/step Wall: 55575.4, 0.00933445/step, 13.7981 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44678500 1922.9561 10484.1635 6923.2919 82.1433 -81362.7544 568.1981 0.0000 0.0000 24507.6618 -36874.3396 311.4466 -61382.0014 -36704.4215 311.7822 -197.5062 -169.7768 350477.2579 1.9680 1.5248 PRESSURE: 44679000 -483.908 125.066 -180.509 125.066 -637.495 108.71 -180.509 108.71 -399.864 GPRESSURE: 44679000 -721.542 217.915 -127.625 200.521 -399.479 210.45 -226.277 123.065 -385.443 PRESSAVG: 44679000 3.04841 37.2337 9.22609 37.2337 -3.36096 41.2334 9.22609 41.2334 21.9482 GPRESSAVG: 44679000 4.1932 37.5146 10.2772 34.8042 -1.29064 43.2588 9.21343 39.5553 22.8967 TIMING: 44679000 CPU: 55580.1, 0.0093208/step Wall: 55580.1, 0.0093208/step, 13.7767 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44679000 1951.7770 10422.3496 6865.9364 95.8590 -81402.9068 494.1940 0.0000 0.0000 24550.4580 -37022.3328 311.9904 -61572.7909 -36839.4594 311.0540 -507.0890 -502.1545 350928.2153 7.2119 8.5998 LDB: ============= START OF LOAD BALANCING ============== 55585.3 LDB: ============== END OF LOAD BALANCING =============== 55585.3 LDB: =============== DONE WITH MIGRATION ================ 55585.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55585.7 LDB: Largest compute 3083 load 0.044842 is 13.7% of average load 0.328284 LDB: Average compute 0.011203 is 3.4% of average load 0.328284 LDB: TIME 55585.7 LOAD: AVG 0.328284 MAX 0.362717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55585.7 LOAD: AVG 0.328284 MAX 0.362717 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55585.7 LOAD: AVG 0.328284 MAX 0.346019 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55585.7 LDB: =============== DONE WITH MIGRATION ================ 55585.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44679500 622.692 31.3375 150.025 31.3375 387.034 -25.432 150.025 -25.432 -19.157 GPRESSURE: 44679500 577.93 100.532 -32.2873 -132.03 268.973 -42.7745 250.895 66.1513 148.19 PRESSAVG: 44679500 -3.80722 -21.7794 61.574 -21.7794 18.6687 56.3688 61.574 56.3688 -2.49105 GPRESSAVG: 44679500 -5.09803 -22.1646 59.9691 -21.6485 18.024 55.5075 62.2298 55.2975 -1.09524 TIMING: 44679500 CPU: 55584.7, 0.00934858/step Wall: 55584.7, 0.00934858/step, 13.8164 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44679500 1841.5908 10463.4288 6873.8344 91.2944 -81302.0741 601.6705 0.0000 0.0000 24277.4048 -37152.8503 308.5204 -61430.2551 -36977.9680 310.0541 330.1896 331.6977 350737.6956 4.1235 3.9436 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 4.99885 151.398 105.175 151.398 89.5077 217.901 105.175 217.901 -16.0773 GPRESSURE: 44680000 -37.8356 116.411 -21.5922 108.591 206.974 185.8 92.0635 179.731 -60.4548 PRESSAVG: 44680000 17.784 6.34619 -30.6732 6.34619 -27.1059 2.49826 -30.6732 2.49826 -20.7623 GPRESSAVG: 44680000 17.9679 5.21395 -29.3689 7.59247 -26.3506 2.8702 -32.5124 3.03155 -22.2428 TIMING: 44680000 CPU: 55589.3, 0.00919052/step Wall: 55589.3, 0.00919052/step, 13.5816 hours remaining, 3914.058594 MB of memory 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 1896.0032 10382.2771 6798.1179 97.3528 -81316.6572 680.5390 0.0000 0.0000 24387.2204 -37075.1468 309.9160 -61462.3672 -36895.6364 309.5983 26.1431 36.2280 352355.6472 -10.0281 -10.2085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44680000 PRESSURE: 44680500 84.2752 -176.048 425.407 -176.048 46.0525 -60.3815 425.407 -60.3815 370.642 GPRESSURE: 44680500 -58.2391 -63.6115 367.651 49.414 141.301 -184.847 407.889 -8.33929 474.601 PRESSAVG: 44680500 64.2671 -35.3447 9.61903 -35.3447 -90.4014 -0.448143 9.61903 -0.448143 1.60748 GPRESSAVG: 44680500 64.1159 -34.5487 12.2217 -37.1029 -89.2486 -1.24464 9.64251 -0.470499 2.41237 TIMING: 44680500 CPU: 55594, 0.00924225/step Wall: 55594, 0.00924224/step, 13.6567 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44680500 1930.4592 10467.7819 6883.2724 80.0000 -81369.2950 570.0165 0.0000 0.0000 24458.4244 -36979.3407 310.8208 -61437.7650 -36792.3826 310.7685 166.9900 185.8878 350512.4288 -8.1756 -7.5734 LDB: ============= START OF LOAD BALANCING ============== 55600.1 LDB: ============== END OF LOAD BALANCING =============== 55600.1 LDB: =============== DONE WITH MIGRATION ================ 55600.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55600.5 LDB: Largest compute 732 load 0.045995 is 14.0% of average load 0.328827 LDB: Average compute 0.011203 is 3.4% of average load 0.328827 LDB: TIME 55600.5 LOAD: AVG 0.328827 MAX 0.35278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55600.5 LOAD: AVG 0.328827 MAX 0.35278 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55600.5 LOAD: AVG 0.328827 MAX 0.346453 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55600.5 LDB: =============== DONE WITH MIGRATION ================ 55600.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44681000 444.429 259.671 73.3112 259.671 -292.628 6.17331 73.3112 6.17331 -278.883 GPRESSURE: 44681000 434.16 81.2837 129.809 96.0277 -197.469 -1.85431 -40.5064 -63.1858 -298.125 PRESSAVG: 44681000 -11.7389 10.5841 24.8126 10.5841 -6.76781 -64.8695 24.8126 -64.8695 3.568 GPRESSAVG: 44681000 -12.5343 12.2603 24.3094 10.6291 -7.29199 -63.6174 24.5416 -64.1145 4.67 TIMING: 44681000 CPU: 55598.6, 0.00921861/step Wall: 55598.6, 0.00921861/step, 13.6205 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44681000 1893.4543 10452.3895 6879.6786 90.7133 -81304.9704 703.0143 0.0000 0.0000 24334.8143 -36950.9060 309.2500 -61285.7203 -36787.0885 309.4954 -42.3606 -20.4782 352800.5993 -4.9796 -5.0521 PRESSURE: 44681500 -26.548 -124.149 -52.8953 -124.149 123.245 -144.343 -52.8953 -144.343 471.335 GPRESSURE: 44681500 91.033 -129.263 -57.395 -201.864 199.996 -11.7784 -6.76862 -277.715 310.467 PRESSAVG: 44681500 20.4496 -12.5298 -69.3623 -12.5298 -36.7916 -20.7105 -69.3623 -20.7105 23.69 GPRESSAVG: 44681500 21.6926 -11.8296 -70.1584 -14.2502 -38.4002 -20.8284 -71.6789 -19.2247 22.6028 TIMING: 44681500 CPU: 55603.2, 0.009199/step Wall: 55603.2, 0.009199/step, 13.5902 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44681500 1893.4488 10496.5807 6873.8473 77.4556 -81184.2727 694.2617 0.0000 0.0000 24416.8812 -36731.7973 310.2929 -61148.6786 -36551.4519 310.7424 189.3440 200.4987 352166.0217 2.4493 1.9651 PRESSURE: 44682000 172.884 134.632 188.04 134.632 949.325 -74.4213 188.04 -74.4213 714.217 GPRESSURE: 44682000 289.408 116.515 334.433 51.3537 1079.74 -83.7393 -144.768 47.4465 525.523 PRESSAVG: 44682000 60.4124 -41.7934 -5.74766 -41.7934 -37.8803 -58.8211 -5.74766 -58.8211 -14.0741 GPRESSAVG: 44682000 60.795 -41.93 -7.4965 -43.361 -37.1936 -58.35 -4.67375 -57.6844 -14.0863 TIMING: 44682000 CPU: 55607.8, 0.00928363/step Wall: 55607.8, 0.00928363/step, 13.714 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44682000 1842.0723 10471.3129 6857.0571 93.3978 -81341.7972 625.3811 0.0000 0.0000 24518.3323 -36934.2436 311.5822 -61452.5760 -36766.5580 311.4323 612.1420 631.5567 350649.0580 2.8193 3.1717 PRESSURE: 44682500 -359.746 -116.836 -73.5827 -116.836 458.493 66.6526 -73.5827 66.6526 573.33 GPRESSURE: 44682500 -160.274 -173.208 129.884 -40.361 289.421 -17.2406 98.5657 -14.2336 617.996 PRESSAVG: 44682500 78.7869 6.18528 -6.33336 6.18528 -33.7658 -11.7809 -6.33336 -11.7809 7.38719 GPRESSAVG: 44682500 79.9734 6.89546 -3.64061 5.93628 -33.6846 -11.118 -4.49009 -13.882 6.25928 TIMING: 44682500 CPU: 55612.4, 0.00921965/step Wall: 55612.4, 0.00921965/step, 13.6182 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44682500 1840.6855 10333.2318 6880.8007 78.8978 -81554.7655 777.8048 0.0000 0.0000 24299.4025 -37343.9424 308.8000 -61643.3449 -37166.3068 309.9347 224.0256 249.0479 350795.3683 17.4694 17.5160 LDB: ============= START OF LOAD BALANCING ============== 55614.9 LDB: ============== END OF LOAD BALANCING =============== 55614.9 LDB: =============== DONE WITH MIGRATION ================ 55614.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55615.3 LDB: Largest compute 732 load 0.045357 is 13.9% of average load 0.326962 LDB: Average compute 0.011175 is 3.4% of average load 0.326962 LDB: TIME 55615.3 LOAD: AVG 0.326962 MAX 0.359752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55615.3 LOAD: AVG 0.326962 MAX 0.359752 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55615.3 LOAD: AVG 0.326962 MAX 0.344718 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55615.3 LDB: =============== DONE WITH MIGRATION ================ 55615.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44683000 -273.058 -125.847 65.2539 -125.847 -118.968 -154.728 65.2539 -154.728 -416.02 GPRESSURE: 44683000 -106.997 -116.02 85.609 -296.661 -110.724 -196.126 -55.5385 -160.259 -507.056 PRESSAVG: 44683000 -1.11493 -51.1574 -4.48207 -51.1574 -20.9211 -65.5088 -4.48207 -65.5088 16.4932 GPRESSAVG: 44683000 -0.851899 -52.5029 -5.03099 -51.4109 -19.4461 -67.5175 -5.40139 -64.7225 16.8959 TIMING: 44683000 CPU: 55617, 0.00925791/step Wall: 55617, 0.00925791/step, 13.6734 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44683000 1973.3213 10495.5181 6915.9606 83.7825 -81455.4447 696.7259 0.0000 0.0000 24213.6436 -37076.4928 307.7101 -61290.1364 -36912.3708 310.1101 -269.3486 -241.5923 351274.4772 -1.8476 -1.1340 PRESSURE: 44683500 -343.366 -3.52775 424.674 -3.52775 -321.114 229.303 424.674 229.303 -190.273 GPRESSURE: 44683500 -392.356 -100.661 335.937 26.6672 -383.93 -0.895607 316.033 316.493 -12.8605 PRESSAVG: 44683500 -19.144 -4.06742 -17.6394 -4.06742 11.9578 32.7631 -17.6394 32.7631 17.47 GPRESSAVG: 44683500 -18.8817 -3.70912 -17.9862 -3.51357 11.2399 32.3904 -16.3707 35.4657 17.1746 TIMING: 44683500 CPU: 55621.6, 0.00916922/step Wall: 55621.6, 0.00916922/step, 13.5412 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44683500 1971.6370 10503.3162 6846.6771 94.9570 -81249.3094 456.2009 0.0000 0.0000 24449.2184 -36927.3030 310.7038 -61376.5214 -36758.6952 310.3940 -284.9176 -263.0488 351508.9559 3.4279 3.1776 PRESSURE: 44684000 -352.162 -184.533 142.857 -184.533 16.1215 11.1513 142.857 11.1513 278.134 GPRESSURE: 44684000 -210.043 -118.906 45.5852 -185.39 -11.6576 -111.705 121.345 -24.3059 255.755 PRESSAVG: 44684000 49.2774 -40.4472 46.2553 -40.4472 -57.1628 -3.14727 46.2553 -3.14727 -28.5351 GPRESSAVG: 44684000 48.0148 -41.1031 46.2482 -41.3143 -58.3032 -2.06239 45.3249 -2.98996 -27.9711 TIMING: 44684000 CPU: 55626.3, 0.00932294/step Wall: 55626.3, 0.00932294/step, 13.7669 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44684000 1902.1324 10457.6626 6923.2516 84.7723 -81013.1999 438.9712 0.0000 0.0000 24534.9565 -36671.4532 311.7934 -61206.4097 -36490.4469 310.9219 -19.3023 11.3514 350472.4830 -12.1402 -12.7531 LDB: ============= START OF LOAD BALANCING ============== 55629.7 LDB: ============== END OF LOAD BALANCING =============== 55629.7 LDB: =============== DONE WITH MIGRATION ================ 55629.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55630 LDB: Largest compute 3083 load 0.043137 is 13.2% of average load 0.327553 LDB: Average compute 0.011223 is 3.4% of average load 0.327553 LDB: TIME 55630 LOAD: AVG 0.327553 MAX 0.350289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55630 LOAD: AVG 0.327553 MAX 0.350289 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55630 LOAD: AVG 0.327553 MAX 0.345237 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55630.1 LDB: =============== DONE WITH MIGRATION ================ 55630.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44684500 69.6658 88.4614 146.248 88.4614 285.955 115.963 146.248 115.963 213.424 GPRESSURE: 44684500 185.681 -58.541 111.076 58.0084 287.423 13.0949 186.22 353.388 179.055 PRESSAVG: 44684500 42.8483 30.2394 1.13653 30.2394 -12.667 27.4528 1.13653 27.4528 -13.7869 GPRESSAVG: 44684500 44.4657 29.5373 0.299271 32.286 -13.0439 26.3556 1.75076 26.2731 -13.9876 TIMING: 44684500 CPU: 55630.9, 0.00918023/step Wall: 55630.9, 0.00918023/step, 13.5549 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44684500 1971.8904 10336.6667 6888.0106 80.7425 -81535.7456 834.9077 0.0000 0.0000 24364.1733 -37059.3544 309.6231 -61423.5277 -36878.4932 311.1418 189.6815 217.3865 350036.5036 5.4648 5.8114 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: 44685000 -20.8791 117.832 104.847 117.832 -383.239 -51.0669 104.847 -51.0669 425.938 GPRESSURE: 44685000 39.0573 11.5943 106.098 175.747 -370.63 -86.1487 -7.39593 4.82248 395.845 PRESSAVG: 44685000 27.7994 -53.0513 28.6954 -53.0513 -79.8947 18.6584 28.6954 18.6584 -24.8517 GPRESSAVG: 44685000 28.0158 -53.6405 29.0369 -53.7132 -80.704 18.8457 29.3049 18.3828 -24.0901 TIMING: 44685000 CPU: 55635.5, 0.00923449/step Wall: 55635.5, 0.00923449/step, 13.6337 hours remaining, 3914.058594 MB of memory 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 1872.2585 10401.2492 6857.1029 88.9546 -81311.1269 511.5289 0.0000 0.0000 24552.8193 -37027.2137 312.0204 -61580.0329 -36846.2062 310.3595 7.2732 21.4240 350444.5415 -25.6490 -25.5928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44685000 PRESSURE: 44685500 162.833 339.553 -146.252 339.553 -377.916 40.3758 -146.252 40.3758 247.748 GPRESSURE: 44685500 214.497 473.169 -205.402 181.108 -339.193 -83.5682 -370.047 -36.5516 205.73 PRESSAVG: 44685500 71.5446 6.53778 -56.8264 6.53778 -4.39571 35.262 -56.8264 35.262 6.84656 GPRESSAVG: 44685500 72.9528 6.70535 -55.6898 6.95388 -4.69989 36.7979 -56.3548 33.5537 7.97978 TIMING: 44685500 CPU: 55640.1, 0.00921855/step Wall: 55640.1, 0.00921855/step, 13.6089 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44685500 1879.6594 10455.0126 6925.4475 89.6105 -81068.2629 443.9170 0.0000 0.0000 24317.3696 -36957.2464 309.0283 -61274.6159 -36786.9105 310.7902 10.8885 27.0110 351306.0269 24.6652 25.4109 LDB: ============= START OF LOAD BALANCING ============== 55644.4 LDB: ============== END OF LOAD BALANCING =============== 55644.4 LDB: =============== DONE WITH MIGRATION ================ 55644.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55644.8 LDB: Largest compute 3084 load 0.043136 is 13.1% of average load 0.328244 LDB: Average compute 0.011229 is 3.4% of average load 0.328244 LDB: TIME 55644.8 LOAD: AVG 0.328244 MAX 0.352615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55644.8 LOAD: AVG 0.328244 MAX 0.352615 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55644.8 LOAD: AVG 0.328244 MAX 0.345899 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55644.8 LDB: =============== DONE WITH MIGRATION ================ 55644.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44686000 -362.677 -73.8927 102.215 -73.8927 -257.273 -155.628 102.215 -155.628 273.074 GPRESSURE: 44686000 -359.126 63.5979 2.21522 -150.195 -263.729 -271.382 81.9852 -15.642 261.177 PRESSAVG: 44686000 64.4558 -2.87594 -1.58858 -2.87594 -43.5641 -61.8154 -1.58857 -61.8154 -14.5182 GPRESSAVG: 44686000 63.4886 -4.22339 -0.188592 -2.62115 -42.1883 -59.7216 -3.22665 -60.3748 -13.3237 TIMING: 44686000 CPU: 55644.7, 0.00921751/step Wall: 55644.7, 0.00921751/step, 13.6061 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44686000 1944.5560 10360.9351 6874.5348 101.7742 -81175.8096 517.4281 0.0000 0.0000 24309.4281 -37067.1533 308.9274 -61376.5814 -36896.6710 310.0481 -115.6250 -120.5593 350666.0489 2.1245 2.6589 PRESSURE: 44686500 41.1927 -202.603 -55.0059 -202.603 -132.54 294.038 -55.0059 294.038 326.512 GPRESSURE: 44686500 217.868 -251.283 38.5831 -370.105 -211.69 380.027 -221.969 221.633 319.718 PRESSAVG: 44686500 41.6288 47.8386 -52.614 47.8386 -0.0936925 -11.2262 -52.614 -11.2262 16.6073 GPRESSAVG: 44686500 41.0382 47.2627 -51.9695 46.9777 1.10615 -8.42692 -53.0995 -12.4757 17.4362 TIMING: 44686500 CPU: 55649.3, 0.00920063/step Wall: 55649.3, 0.00920063/step, 13.5799 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44686500 1924.5174 10505.9603 6898.9125 86.6536 -81418.1148 521.0631 0.0000 0.0000 24605.7821 -36875.2259 312.6935 -61481.0080 -36699.9685 311.4008 78.3883 108.6318 349758.9296 19.3808 19.8602 PRESSURE: 44687000 359.753 -190.234 -139.659 -190.234 -55.4141 84.5596 -139.659 84.5596 835.675 GPRESSURE: 44687000 394.87 -189.875 -98.7439 -322.422 51.5575 -52.2143 -78.8435 2.11205 762.783 PRESSAVG: 44687000 32.9965 53.2309 -12.0419 53.2309 -50.7111 -59.8476 -12.0419 -59.8476 18.1668 GPRESSAVG: 44687000 33.7557 54.5368 -12.2432 53.5422 -51.1561 -59.6886 -11.7093 -58.089 17.0853 TIMING: 44687000 CPU: 55653.9, 0.00924809/step Wall: 55653.9, 0.00924809/step, 13.6486 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44687000 1873.8525 10448.6132 6901.0237 92.8168 -81690.9634 952.2269 0.0000 0.0000 24378.3745 -37044.0558 309.8036 -61422.4303 -36869.6212 310.3243 380.0047 403.0703 349726.4039 0.1507 -0.1051 LDB: ============= START OF LOAD BALANCING ============== 55659.2 LDB: ============== END OF LOAD BALANCING =============== 55659.2 LDB: =============== DONE WITH MIGRATION ================ 55659.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55659.5 LDB: Largest compute 454 load 0.042829 is 13.1% of average load 0.327203 LDB: Average compute 0.011211 is 3.4% of average load 0.327203 LDB: TIME 55659.5 LOAD: AVG 0.327203 MAX 0.352479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55659.5 LOAD: AVG 0.327203 MAX 0.352479 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55659.5 LOAD: AVG 0.327203 MAX 0.344991 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55659.5 LDB: =============== DONE WITH MIGRATION ================ 55659.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44687500 132.279 0.0159986 81.428 0.0159986 380.79 106.157 81.428 106.157 308.603 GPRESSURE: 44687500 217.267 -154.718 53.5233 -175.935 340.476 21.6106 100.265 100.171 275.74 PRESSAVG: 44687500 41.2599 36.1623 -34.6403 36.1623 -45.7683 13.307 -34.6403 13.307 -15.671 GPRESSAVG: 44687500 39.7943 36.9513 -34.9001 35.394 -44.8933 15.6245 -33.1555 13.5351 -15.0676 TIMING: 44687500 CPU: 55658.6, 0.00922694/step Wall: 55658.6, 0.00922694/step, 13.6161 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44687500 1918.2872 10426.7588 6854.9365 88.5528 -81314.2068 580.8678 0.0000 0.0000 24428.0110 -37016.7927 310.4343 -61444.8037 -36841.4797 310.0286 273.8906 277.8278 350340.1534 -6.7265 -6.7222 PRESSURE: 44688000 -183.805 16.071 35.6836 16.071 208.187 -314.469 35.6836 -314.469 474.176 GPRESSURE: 44688000 -6.80547 258.899 -17.0625 35.4083 247.437 -188.626 193.511 -359.248 400.609 PRESSAVG: 44688000 52.1412 21.786 30.8294 21.786 -52.7151 -18.9619 30.8294 -18.9619 22.5443 GPRESSAVG: 44688000 53.1129 21.304 29.9112 22.0175 -51.739 -20.3473 29.9883 -21.5122 22.1327 TIMING: 44688000 CPU: 55663.2, 0.00922741/step Wall: 55663.2, 0.00922742/step, 13.6156 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44688000 1912.4910 10593.6472 6873.7861 71.0791 -81286.1217 465.8876 0.0000 0.0000 24526.2918 -36842.9388 311.6833 -61369.2306 -36670.3683 310.0832 166.1860 213.7469 349443.5283 7.3235 7.8355 PRESSURE: 44688500 65.8267 437.383 393.313 437.383 65.8612 -591.083 393.313 -591.083 -114.844 GPRESSURE: 44688500 112.419 408.495 466.001 242.418 155.751 -413.126 429.828 -525.174 -183.205 PRESSAVG: 44688500 14.9097 -4.04166 -56.4746 -4.04166 -66.5349 -15.5038 -56.4746 -15.5038 -12.5092 GPRESSAVG: 44688500 14.1308 -3.39758 -55.5793 -5.78736 -66.0758 -16.2649 -56.1694 -14.3255 -13.0358 TIMING: 44688500 CPU: 55667.7, 0.00914266/step Wall: 55667.7, 0.00914266/step, 13.4892 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44688500 1907.6784 10491.0164 6925.1922 92.1632 -81689.9585 805.7413 0.0000 0.0000 24305.7501 -37162.4170 308.8806 -61468.1671 -36985.8729 309.8325 5.6145 28.3216 350336.6423 -21.3781 -21.6603 LDB: ============= START OF LOAD BALANCING ============== 55673.9 LDB: ============== END OF LOAD BALANCING =============== 55673.9 LDB: =============== DONE WITH MIGRATION ================ 55673.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55674.2 LDB: Largest compute 454 load 0.043215 is 13.1% of average load 0.328643 LDB: Average compute 0.011231 is 3.4% of average load 0.328643 LDB: TIME 55674.2 LOAD: AVG 0.328643 MAX 0.353861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55674.2 LOAD: AVG 0.328643 MAX 0.353861 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55674.2 LOAD: AVG 0.328643 MAX 0.345937 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55674.2 LDB: =============== DONE WITH MIGRATION ================ 55674.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44689000 -195.883 278.197 -240.125 278.197 335.379 -411.715 -240.125 -411.715 -490.494 GPRESSURE: 44689000 -293.429 318.172 -184.087 424.132 388.78 -389.065 -86.2756 -241.552 -434.638 PRESSAVG: 44689000 4.08611 47.9176 22.0871 47.9176 2.45608 1.13432 22.0871 1.13432 17.1823 GPRESSAVG: 44689000 3.40069 46.6029 23.7141 48.4288 1.67545 1.23005 22.9642 1.61682 17.8489 TIMING: 44689000 CPU: 55672.3, 0.00918517/step Wall: 55672.3, 0.00918518/step, 13.5507 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44689000 1893.5931 10428.3625 6857.3976 100.9439 -81454.0311 581.4774 0.0000 0.0000 24661.0390 -36931.2176 313.3957 -61592.2566 -36750.8353 310.3384 -116.9994 -113.0957 350034.8955 7.9082 7.6417 PRESSURE: 44689500 212.25 157.654 80.4885 157.654 736.822 -121.735 80.4885 -121.735 617.104 GPRESSURE: 44689500 445.627 172.046 98.0091 53.8342 780.485 -68.7407 239.466 -201.014 424.924 PRESSAVG: 44689500 -8.59089 26.2272 20.725 26.2272 -9.07808 -11.3184 20.725 -11.3184 -8.0924 GPRESSAVG: 44689500 -6.63743 26.2514 21.3337 26.6983 -8.45918 -11.8329 20.097 -13.0555 -8.69978 TIMING: 44689500 CPU: 55676.9, 0.00915554/step Wall: 55676.9, 0.00915554/step, 13.5057 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44689500 1900.9350 10353.4833 6883.0670 83.7110 -81523.4157 706.1054 0.0000 0.0000 24520.2800 -37075.8341 311.6069 -61596.1140 -36894.0526 310.7836 522.0586 550.3451 350520.2619 -8.5871 -7.9321 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 -284.619 -3.72621 -262.693 -3.72621 53.3964 -247.818 -262.693 -247.818 58.9398 GPRESSURE: 44690000 -293.719 38.5673 -216.249 -32.4108 76.2261 -325.901 -149.951 -171.715 5.96693 PRESSAVG: 44690000 -44.3203 63.6395 53.972 63.6395 36.5538 -0.359529 53.972 -0.359529 27.8777 GPRESSAVG: 44690000 -44.8545 61.9899 55.1228 62.6081 35.4532 1.53014 51.9861 -0.436366 27.3832 TIMING: 44690000 CPU: 55681.5, 0.00924866/step Wall: 55681.5, 0.00924866/step, 13.6418 hours remaining, 3914.058594 MB of memory 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 1889.2749 10409.8841 6955.8733 94.3376 -81646.9693 735.5882 0.0000 0.0000 24566.2193 -36995.7920 312.1907 -61562.0112 -36816.1243 310.1131 -57.4277 -70.5086 350417.8172 6.7037 5.9940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44690000 PRESSURE: 44690500 -349.223 -107.235 214.6 -107.235 -368.64 255.278 214.6 255.278 -18.4693 GPRESSURE: 44690500 -294.088 -194.106 130.031 -138.923 -323.173 331.329 266.719 250.078 -71.0757 PRESSAVG: 44690500 -14.9981 -24.5695 7.21058 -24.5695 22.8999 -61.6674 7.21058 -61.6674 -13.4743 GPRESSAVG: 44690500 -16.5163 -24.9392 6.16618 -22.6384 24.6334 -61.5107 6.60862 -60.185 -14.1799 TIMING: 44690500 CPU: 55686.1, 0.00920178/step Wall: 55686.1, 0.00920178/step, 13.5713 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44690500 1951.6880 10500.8951 6879.0782 91.1352 -81408.9716 558.0214 0.0000 0.0000 24369.0069 -37059.1468 309.6845 -61428.1537 -36883.3517 310.5111 -245.4441 -229.4455 350317.6004 -1.8575 -2.0209 LDB: ============= START OF LOAD BALANCING ============== 55688.6 LDB: ============== END OF LOAD BALANCING =============== 55688.6 LDB: =============== DONE WITH MIGRATION ================ 55688.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55689 LDB: Largest compute 454 load 0.042905 is 13.1% of average load 0.328200 LDB: Average compute 0.011233 is 3.4% of average load 0.328200 LDB: TIME 55689 LOAD: AVG 0.3282 MAX 0.365294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55689 LOAD: AVG 0.3282 MAX 0.365294 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55689 LOAD: AVG 0.3282 MAX 0.345808 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55689 LDB: =============== DONE WITH MIGRATION ================ 55689 Info: useSync: 1 useProxySync: 0 PRESSURE: 44691000 302.879 53.8024 47.5867 53.8024 94.356 -99.68 47.5867 -99.68 3.02619 GPRESSURE: 44691000 352.59 21.5832 0.231203 -165.563 -7.31071 -215.897 81.9358 75.0656 115.47 PRESSAVG: 44691000 10.1421 -10.2173 -45.5793 -10.2173 9.14478 -26.7231 -45.5793 -26.7231 -18.9417 GPRESSAVG: 44691000 9.98872 -11.3772 -47.0358 -10.1835 10.4139 -26.6258 -43.406 -27.4787 -18.2486 TIMING: 44691000 CPU: 55690.7, 0.00922648/step Wall: 55690.7, 0.00922648/step, 13.6065 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44691000 1905.9453 10360.5464 6932.5714 85.3915 -81360.2342 464.6013 0.0000 0.0000 24578.6837 -37032.4946 312.3491 -61611.1784 -36846.0404 309.9745 133.4203 153.5829 350236.1827 0.1151 0.7180 PRESSURE: 44691500 -112.51 39.8245 160.216 39.8245 185.369 0.905988 160.216 0.905988 -215.047 GPRESSURE: 44691500 -64.6958 66.2729 36.4983 126.712 38.9873 38.7344 335.864 215.359 -128.577 PRESSAVG: 44691500 30.0048 34.1199 45.4814 34.1199 -48.9938 -10.4483 45.4814 -10.4483 -32.5183 GPRESSAVG: 44691500 28.6558 33.9073 45.3772 33.7815 -49.6575 -9.74337 45.2001 -10.717 -33.0764 TIMING: 44691500 CPU: 55695.3, 0.00919894/step Wall: 55695.3, 0.00919894/step, 13.5646 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44691500 1978.6581 10518.2857 6894.0149 96.4599 -81398.8126 514.0769 0.0000 0.0000 24489.7538 -36907.5633 311.2190 -61397.3171 -36732.8932 311.4643 -47.3959 -51.4284 350754.1219 -17.1691 -18.0260 PRESSURE: 44692000 -299.197 132.325 -62.4968 132.325 648.048 77.4612 -62.4968 77.4612 372.225 GPRESSURE: 44692000 -335.279 111.66 27.6941 246.236 612.778 168.95 -91.6581 211.603 476.795 PRESSAVG: 44692000 3.49175 8.26008 3.6369 8.26008 -5.94203 22.5801 3.6369 22.5801 -5.8845 GPRESSAVG: 44692000 2.67966 8.75316 3.00191 8.86769 -5.90094 23.3972 4.4865 20.9591 -5.43184 TIMING: 44692000 CPU: 55699.9, 0.00917966/step Wall: 55699.9, 0.00917966/step, 13.5349 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44692000 1881.9039 10498.1960 6921.3767 92.5829 -81313.7066 607.6838 0.0000 0.0000 24533.4191 -36778.5442 311.7739 -61311.9632 -36598.0751 312.3047 240.3584 251.4317 350506.4822 -2.7783 -2.8844 LDB: ============= START OF LOAD BALANCING ============== 55703.3 LDB: ============== END OF LOAD BALANCING =============== 55703.3 LDB: =============== DONE WITH MIGRATION ================ 55703.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55703.7 LDB: Largest compute 1404 load 0.041828 is 12.7% of average load 0.329543 LDB: Average compute 0.011259 is 3.4% of average load 0.329543 LDB: TIME 55703.7 LOAD: AVG 0.329543 MAX 0.358038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55703.7 LOAD: AVG 0.329543 MAX 0.358038 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55703.7 LOAD: AVG 0.329543 MAX 0.346804 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55703.7 LDB: =============== DONE WITH MIGRATION ================ 55703.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44692500 134.59 -463.634 330.278 -463.634 -306.396 -206.968 330.278 -206.968 -327.941 GPRESSURE: 44692500 133.659 -503.965 220.624 -304.973 -206.634 -150.491 226.833 -311.981 -384.376 PRESSAVG: 44692500 15.8745 21.4784 -25.2767 21.4784 -2.28885 13.838 -25.2767 13.838 -13.5504 GPRESSAVG: 44692500 16.4386 21.6045 -25.0593 19.9493 -0.53648 12.8836 -25.804 14.6014 -13.2822 TIMING: 44692500 CPU: 55704.5, 0.00917544/step Wall: 55704.5, 0.00917543/step, 13.5274 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44692500 1894.5762 10396.2822 6854.7052 100.4335 -81172.9125 662.5209 0.0000 0.0000 24377.4697 -36886.9248 309.7921 -61264.3945 -36715.0686 311.5680 -166.5823 -152.4505 352202.4057 0.0118 0.8733 PRESSURE: 44693000 -244.511 -2.29605 -73.3163 -2.29605 93.5345 61.5668 -73.3163 61.5668 248.305 GPRESSURE: 44693000 -101.969 -121.242 -39.6955 -22.2101 117.489 77.167 -4.8152 46.0033 145.806 PRESSAVG: 44693000 11.7102 3.5171 56.991 3.5171 -16.4528 -40.5642 56.991 -40.5642 -9.54847 GPRESSAVG: 44693000 10.9391 3.71402 58.2981 3.77404 -16.7556 -41.9871 55.7986 -41.0534 -8.74465 TIMING: 44693000 CPU: 55709.1, 0.00920555/step Wall: 55709.1, 0.00920555/step, 13.5705 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44693000 1928.9342 10474.5220 6946.8714 96.0763 -81371.9682 589.6055 0.0000 0.0000 24451.4710 -36884.4878 310.7325 -61335.9587 -36702.6321 311.0772 32.4428 53.7757 349990.9126 -4.7637 -4.8537 PRESSURE: 44693500 341.612 -215.552 421.9 -215.552 -205.932 198.134 421.9 198.134 151.488 GPRESSURE: 44693500 325.19 -31.5143 478.203 -279.849 -72.566 242.584 368.39 336.147 220.74 PRESSAVG: 44693500 81.6019 30.4754 -2.15095 30.4754 -68.6001 59.5934 -2.15095 59.5934 32.8127 GPRESSAVG: 44693500 83.1838 29.4583 -1.61279 29.1436 -65.9458 60.0563 -2.31978 59.352 33.0317 TIMING: 44693500 CPU: 55713.8, 0.00924933/step Wall: 55713.8, 0.00924933/step, 13.6338 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44693500 1993.4148 10557.1134 6932.7400 90.4927 -81622.1333 668.1996 0.0000 0.0000 24587.8773 -36792.2955 312.4659 -61380.1728 -36613.8889 310.6245 95.7225 157.7881 349307.3954 15.2715 16.7565 LDB: ============= START OF LOAD BALANCING ============== 55718 LDB: ============== END OF LOAD BALANCING =============== 55718 LDB: =============== DONE WITH MIGRATION ================ 55718 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55718.4 LDB: Largest compute 3084 load 0.043080 is 13.1% of average load 0.328209 LDB: Average compute 0.011235 is 3.4% of average load 0.328209 LDB: TIME 55718.4 LOAD: AVG 0.328209 MAX 0.354752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55718.4 LOAD: AVG 0.328209 MAX 0.354752 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55718.4 LOAD: AVG 0.328209 MAX 0.345451 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55718.4 LDB: =============== DONE WITH MIGRATION ================ 55718.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44694000 49.0436 -114.598 -407.817 -114.598 -117.582 -342.655 -407.817 -342.655 -75.2633 GPRESSURE: 44694000 62.22 -66.1949 -275.018 -116.602 -14.6346 -215.408 -463.092 -374.519 -115.502 PRESSAVG: 44694000 58.5547 -17.0856 15.088 -17.0856 -37.1556 -25.2206 15.088 -25.2206 3.62823 GPRESSAVG: 44694000 58.5419 -17.2776 12.7036 -16.9051 -37.398 -23.9611 14.9324 -25.6917 3.93501 TIMING: 44694000 CPU: 55718.4, 0.00922771/step Wall: 55718.4, 0.00922771/step, 13.6006 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44694000 1976.4609 10536.3345 6880.2363 103.6773 -81375.2711 621.8457 0.0000 0.0000 24540.5470 -36716.1696 311.8645 -61256.7165 -36528.9918 312.0375 -47.9339 -22.6387 349977.5442 8.3424 8.3596 PRESSURE: 44694500 -372.765 -383.088 -64.2167 -383.088 67.3705 55.9828 -64.2167 55.9828 -166.85 GPRESSURE: 44694500 -415.108 -410.611 55.7285 -168.995 233.014 98.4108 -79.5611 4.96046 -237.24 PRESSAVG: 44694500 63.7414 8.77465 68.2961 8.77465 -92.7599 -27.164 68.2961 -27.164 -4.03012 GPRESSAVG: 44694500 63.505 8.94882 67.4561 8.16051 -92.8768 -27.9659 69.3434 -24.4709 -5.32784 TIMING: 44694500 CPU: 55723, 0.00921943/step Wall: 55723, 0.00921943/step, 13.5871 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44694500 1971.3072 10493.0499 6878.7781 86.6154 -81353.4731 550.2022 0.0000 0.0000 24591.6132 -36781.9072 312.5134 -61373.5204 -36596.6533 311.7206 -157.4151 -139.7778 349979.3318 -11.0162 -11.5666 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 277.745 169.563 79.0686 169.563 70.281 -19.0864 79.0686 -19.0864 512.214 GPRESSURE: 44695000 304.47 174.161 -42.185 299.965 175.997 -15.0555 157.023 -142.845 533.125 PRESSAVG: 44695000 20.8538 -18.5141 9.05837 -18.5141 28.0577 11.2637 9.05837 11.2637 -15.5973 GPRESSAVG: 44695000 20.8796 -17.3005 9.91954 -18.0574 26.5044 10.9114 6.41713 12.9902 -14.7373 TIMING: 44695000 CPU: 55727.6, 0.00926783/step Wall: 55727.6, 0.00926784/step, 13.6572 hours remaining, 3914.058594 MB of memory 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 1935.1271 10408.2336 6900.5157 97.8795 -81176.9510 688.9214 0.0000 0.0000 24384.3355 -36761.9382 309.8793 -61146.2737 -36589.5037 311.6967 286.7468 337.8639 350653.8701 11.1047 10.8822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44695000 LDB: ============= START OF LOAD BALANCING ============== 55732.8 LDB: ============== END OF LOAD BALANCING =============== 55732.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55732.8 LDB: ============= START OF LOAD BALANCING ============== 55733.2 LDB: Largest compute 454 load 0.043649 is 13.3% of average load 0.328034 LDB: Average compute 0.011213 is 3.4% of average load 0.328034 LDB: TIME 55733.2 LOAD: AVG 0.328034 MAX 0.351995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55733.2 LOAD: AVG 0.328034 MAX 0.351995 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55733.2 LOAD: AVG 0.328034 MAX 0.344821 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55733.2 LDB: =============== DONE WITH MIGRATION ================ 55733.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44695500 176.212 -241.543 14.8468 -241.543 158.572 -221.586 14.8468 -221.586 313.275 GPRESSURE: 44695500 199.309 -222.257 -69.5919 -293.856 210.809 -294.042 23.2691 -91.6042 289.776 PRESSAVG: 44695500 37.8855 -68.4787 11.7014 -68.4787 -5.949 -7.63528 11.7014 -7.63528 -3.20745 GPRESSAVG: 44695500 39.1374 -68.8253 11.5535 -67.9427 -4.70467 -7.08763 11.149 -5.06415 -2.35001 TIMING: 44695500 CPU: 55732.2, 0.00921691/step Wall: 55732.2, 0.00921691/step, 13.5809 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44695500 1850.6030 10464.9145 6830.1981 92.6152 -81138.1501 637.9332 0.0000 0.0000 24437.9997 -36823.8863 310.5613 -61261.8860 -36641.9617 310.7630 216.0198 233.2982 350955.1113 9.5764 10.6942 PRESSURE: 44696000 105.172 -53.6594 298.244 -53.6594 -26.5656 -28.9333 298.244 -28.9333 173.698 GPRESSURE: 44696000 163.697 -78.2192 317.237 126.379 -106.061 37.9233 385.006 162.149 245.196 PRESSAVG: 44696000 33.5841 -37.7829 27.3667 -37.7829 -39.8946 -19.2894 27.3667 -19.2894 -46.3073 GPRESSAVG: 44696000 31.9042 -38.3029 27.3785 -35.5093 -41.4614 -18.5064 26.8554 -19.1983 -46.2247 TIMING: 44696000 CPU: 55736.9, 0.00927533/step Wall: 55736.9, 0.00927533/step, 13.6657 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44696000 1913.4842 10296.8829 6861.8868 81.2162 -81095.3615 588.3006 0.0000 0.0000 24499.7232 -36853.8676 311.3457 -61353.5908 -36674.1575 311.0430 84.1014 100.9437 352118.7209 -17.5393 -18.5940 PRESSURE: 44696500 -79.1601 -44.0893 70.3545 -44.0893 -245.404 -61.5524 70.3545 -61.5524 -324.015 GPRESSURE: 44696500 -39.9863 12.573 -8.74599 -34.5331 -289.436 30.2033 233.168 102.146 -226.219 PRESSAVG: 44696500 -40.1989 -32.8898 3.20008 -32.8898 6.84592 43.3407 3.20008 43.3407 5.45589 GPRESSAVG: 44696500 -38.8738 -33.6738 3.23275 -33.5946 7.00996 44.5118 2.90503 43.5411 5.2 TIMING: 44696500 CPU: 55741.5, 0.00933478/step Wall: 55741.5, 0.00933477/step, 13.7519 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44696500 1850.6767 10442.3953 6937.3618 91.3024 -80959.7307 454.4588 0.0000 0.0000 24360.7424 -36822.7933 309.5795 -61183.5357 -36650.5529 310.3596 -216.1931 -185.2137 352091.7145 -9.2990 -8.8879 LDB: ============= START OF LOAD BALANCING ============== 55747.7 LDB: ============== END OF LOAD BALANCING =============== 55747.7 LDB: =============== DONE WITH MIGRATION ================ 55747.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55748.1 LDB: Largest compute 3083 load 0.042977 is 13.1% of average load 0.328654 LDB: Average compute 0.011260 is 3.4% of average load 0.328654 LDB: TIME 55748.1 LOAD: AVG 0.328654 MAX 0.356352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55748.1 LOAD: AVG 0.328654 MAX 0.356352 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55748.1 LOAD: AVG 0.328654 MAX 0.346175 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55748.1 LDB: =============== DONE WITH MIGRATION ================ 55748.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44697000 652.667 265.276 103.616 265.276 4.1345 -253.777 103.616 -253.777 361.148 GPRESSURE: 44697000 694.743 322.53 46.8012 226.128 67.1364 -248.159 48.723 -139.662 315.907 PRESSAVG: 44697000 39.5011 23.4031 -15.3121 23.4031 -8.98488 79.562 -15.3121 79.562 44.0065 GPRESSAVG: 44697000 39.0795 21.8307 -14.7795 23.5771 -9.04193 77.0495 -14.3429 80.2525 44.0729 TIMING: 44697000 CPU: 55746.2, 0.00931108/step Wall: 55746.2, 0.00931109/step, 13.7157 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44697000 1918.0957 10432.8648 6885.0992 70.7553 -81353.3919 499.7783 0.0000 0.0000 24397.1984 -37149.6002 310.0428 -61546.7986 -36967.1408 310.3961 339.3165 359.2619 348957.9630 24.8409 24.7035 PRESSURE: 44697500 -744.814 141.471 -100.305 141.471 14.4554 -143.607 -100.305 -143.607 -695.162 GPRESSURE: 44697500 -765.277 176.922 -99.8581 136.866 44.2494 67.6459 -22.1733 -267.753 -594.229 PRESSAVG: 44697500 23.8143 -6.70491 11.9082 -6.70491 -10.5108 -17.7334 11.9082 -17.7334 -5.92802 GPRESSAVG: 44697500 21.4014 -5.90725 11.7731 -6.93692 -11.7253 -17.6862 13.3571 -19.5548 -5.51591 TIMING: 44697500 CPU: 55750.8, 0.00920668/step Wall: 55750.8, 0.00920668/step, 13.5607 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44697500 1854.3148 10461.3882 6915.7306 90.8079 -81171.2264 251.5935 0.0000 0.0000 24382.4761 -37214.9153 309.8557 -61597.3914 -37035.8845 309.2636 -475.1734 -438.4187 350431.3207 2.4585 1.3867 PRESSURE: 44698000 41.7317 -33.6604 106.688 -33.6604 143.15 266.179 106.688 266.179 185.253 GPRESSURE: 44698000 72.9651 -120.657 -43.5266 -70.8837 92.9548 349.504 104.762 227.364 226.477 PRESSAVG: 44698000 2.72436 35.6646 -28.2021 35.6646 7.86965 8.66346 -28.2021 8.66346 17.2149 GPRESSAVG: 44698000 2.17362 34.2632 -28.4993 34.8001 8.40209 8.80968 -27.4627 8.24168 17.7838 TIMING: 44698000 CPU: 55755.4, 0.00922807/step Wall: 55755.4, 0.00922807/step, 13.5909 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44698000 1905.5533 10466.4249 6875.7679 97.4651 -81161.3937 430.7654 0.0000 0.0000 24359.2142 -37026.2029 309.5601 -61385.4171 -36844.0826 310.0787 123.3781 130.7990 350350.5329 9.2696 9.4532 PRESSURE: 44698500 270.037 -115.635 129.894 -115.635 -16.6378 -201.768 129.894 -201.768 307.31 GPRESSURE: 44698500 289.417 -189.864 13.7002 -31.6646 14.8652 -74.7163 -107.353 -13.0656 315.316 PRESSAVG: 44698500 1.26827 -24.3489 -44.5288 -24.3489 -16.5001 23.784 -44.5288 23.784 -5.79514 GPRESSAVG: 44698500 2.89545 -23.2901 -44.1444 -22.8522 -15.9234 24.274 -43.6208 23.1813 -6.464 TIMING: 44698500 CPU: 55760, 0.00929245/step Wall: 55760, 0.00929245/step, 13.6844 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44698500 1858.2432 10509.8260 6845.7381 95.9207 -81411.2178 585.4894 0.0000 0.0000 24344.4178 -37171.5826 309.3720 -61516.0004 -36984.4192 310.1260 186.9031 206.5326 350729.3041 -7.0090 -6.4973 LDB: ============= START OF LOAD BALANCING ============== 55762.5 LDB: ============== END OF LOAD BALANCING =============== 55762.5 LDB: =============== DONE WITH MIGRATION ================ 55762.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55762.9 LDB: Largest compute 282 load 0.044389 is 13.5% of average load 0.327957 LDB: Average compute 0.011213 is 3.4% of average load 0.327957 LDB: TIME 55762.9 LOAD: AVG 0.327957 MAX 0.358188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55762.9 LOAD: AVG 0.327957 MAX 0.358188 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55762.9 LOAD: AVG 0.327957 MAX 0.345593 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55762.9 LDB: =============== DONE WITH MIGRATION ================ 55762.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44699000 196.62 174.795 -23.5919 174.795 131.562 200.1 -23.5919 200.1 510.805 GPRESSURE: 44699000 292.798 45.3308 36.7226 238.57 -10.7211 111.469 8.70369 113.747 594.135 PRESSAVG: 44699000 0.672766 68.1795 -44.7244 68.1795 56.0811 18.0159 -44.7244 18.0159 23.3957 GPRESSAVG: 44699000 1.46276 70.4118 -45.4251 68.037 55.9232 18.6599 -42.8232 18.1615 24.7689 TIMING: 44699000 CPU: 55764.7, 0.00924494/step Wall: 55764.7, 0.00924494/step, 13.6132 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44699000 1903.0931 10457.1076 6874.1219 94.0729 -81478.1487 624.8644 0.0000 0.0000 24209.3329 -37315.5559 307.6554 -61524.8888 -37144.9327 309.2897 279.6625 292.0709 350240.5515 26.7165 27.3850 PRESSURE: 44699500 97.9104 -389.265 -173.945 -389.265 247.224 -381.429 -173.945 -381.429 -71.4558 GPRESSURE: 44699500 48.4708 -300.817 -199.677 -305.734 211.101 -278.998 -302.241 -378.301 46.3837 PRESSAVG: 44699500 -12.4233 -8.87724 -44.4316 -8.87724 20.3421 63.0866 -44.4316 63.0866 13.7266 GPRESSAVG: 44699500 -12.4631 -9.14197 -44.4943 -8.11995 20.9211 62.3633 -43.6948 63.0294 15.3177 TIMING: 44699500 CPU: 55769.3, 0.00919301/step Wall: 55769.3, 0.00919301/step, 13.5354 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44699500 1886.0428 10426.5353 6878.8056 91.5960 -81787.7359 714.9062 0.0000 0.0000 24521.8234 -37268.0265 311.6265 -61789.8499 -37086.2173 309.6322 91.2261 101.9852 349576.5165 7.2152 7.9253 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 293.09 78.6428 -206.553 78.6428 100.785 -327.329 -206.553 -327.329 -368.662 GPRESSURE: 44700000 315.584 218.029 -167.545 -14.191 71.0008 -126.87 -350.598 -237.859 -336.874 PRESSAVG: 44700000 -26.9006 81.619 3.77376 81.619 -59.8081 20.841 3.77376 20.841 7.61155 GPRESSAVG: 44700000 -27.1988 79.4568 4.09006 82.1079 -60.6155 18.5257 5.02728 21.4924 7.19099 TIMING: 44700000 CPU: 55773.9, 0.00920965/step Wall: 55773.9, 0.00920965/step, 13.5587 hours remaining, 3914.058594 MB of memory 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 1895.3525 10447.9637 6913.0394 82.0909 -81518.2234 736.8571 0.0000 0.0000 24419.4525 -37023.4674 310.3256 -61442.9199 -36841.6550 309.9140 8.4042 16.5702 351073.1002 -26.3657 -26.8744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44700000 LDB: ============= START OF LOAD BALANCING ============== 55777.2 LDB: ============== END OF LOAD BALANCING =============== 55777.2 LDB: =============== DONE WITH MIGRATION ================ 55777.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55777.6 LDB: Largest compute 454 load 0.044513 is 13.6% of average load 0.327313 LDB: Average compute 0.011190 is 3.4% of average load 0.327313 LDB: TIME 55777.6 LOAD: AVG 0.327313 MAX 0.361204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55777.6 LOAD: AVG 0.327313 MAX 0.361204 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55777.6 LOAD: AVG 0.327313 MAX 0.34508 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55777.6 LDB: =============== DONE WITH MIGRATION ================ 55777.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44700500 -25.3261 -109.519 -120.891 -109.519 94.0708 266.356 -120.891 266.356 55.1152 GPRESSURE: 44700500 142.71 74.7251 16.736 169.563 81.8092 260.033 -165.425 255.569 17.2239 PRESSAVG: 44700500 -25.1169 29.8529 -6.39446 29.8529 72.5416 20.2621 -6.39446 20.2621 0.806576 GPRESSAVG: 44700500 -25.3037 29.5357 -6.75276 29.5021 73.8009 18.9695 -5.79646 20.6943 1.78757 TIMING: 44700500 CPU: 55778.5, 0.00920201/step Wall: 55778.5, 0.00920201/step, 13.5461 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44700500 1919.1132 10425.9359 6833.1341 98.8615 -81579.5333 671.7012 0.0000 0.0000 24363.5691 -37267.2183 309.6154 -61630.7874 -37085.0388 310.5229 41.2866 80.5810 351179.4801 16.0771 16.7616 PRESSURE: 44701000 -616.039 -58.261 -230.393 -58.261 126.685 29.2324 -230.393 29.2324 232.663 GPRESSURE: 44701000 -502.923 -157.132 -399.657 -72.8408 71.1299 183.109 -200.643 -103.503 232.818 PRESSAVG: 44701000 8.44838 32.6471 6.99027 32.6471 -22.3943 58.4133 6.99027 58.4133 -7.70076 GPRESSAVG: 44701000 8.46042 32.3538 6.85758 32.0747 -24.0966 60.4145 4.9866 59.1494 -7.99113 TIMING: 44701000 CPU: 55783.1, 0.00917798/step Wall: 55783.1, 0.00917798/step, 13.5095 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44701000 1949.4405 10389.2998 6919.0998 81.4047 -81627.3271 699.1348 0.0000 0.0000 24574.0164 -37014.9312 312.2898 -61588.9476 -36844.4368 310.4069 -85.5636 -66.3253 350357.2633 -7.2155 -7.8758 PRESSURE: 44701500 -113.254 -476.315 -36.2789 -476.315 -273.987 -130.01 -36.2789 -130.01 801.375 GPRESSURE: 44701500 -134.125 -238.933 -132.327 -278.377 -130.845 38.2414 -34.1088 -216.939 694.601 PRESSAVG: 44701500 11.1586 -47.2566 3.64268 -47.2566 32.1189 -32.1451 3.64268 -32.1451 0.412227 GPRESSAVG: 44701500 13.0685 -45.9604 3.09152 -44.5948 30.8109 -31.2988 4.09902 -32.3308 2.02773 TIMING: 44701500 CPU: 55787.7, 0.00921992/step Wall: 55787.7, 0.00921992/step, 13.5699 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44701500 1908.6494 10449.8687 6896.9398 85.2797 -81521.7604 714.3881 0.0000 0.0000 24392.5040 -37074.1307 309.9831 -61466.6346 -36896.9292 309.9207 138.0446 143.2104 350826.4939 14.5632 15.3024 LDB: ============= START OF LOAD BALANCING ============== 55792 LDB: ============== END OF LOAD BALANCING =============== 55792 LDB: =============== DONE WITH MIGRATION ================ 55792 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55792.4 LDB: Largest compute 3083 load 0.042297 is 12.9% of average load 0.328354 LDB: Average compute 0.011234 is 3.4% of average load 0.328354 LDB: TIME 55792.4 LOAD: AVG 0.328354 MAX 0.351718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55792.4 LOAD: AVG 0.328354 MAX 0.351718 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55792.4 LOAD: AVG 0.328354 MAX 0.346155 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55792.4 LDB: =============== DONE WITH MIGRATION ================ 55792.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44702000 -402.057 -143.587 -141.04 -143.587 -158.716 -227.934 -141.04 -227.934 -688.661 GPRESSURE: 44702000 -339.534 -243.884 -81.8268 -44.17 -53.6803 -209.602 -54.3056 82.2802 -737.811 PRESSAVG: 44702000 -19.2419 4.39224 -45.1602 4.39224 65.671 8.52269 -45.1602 8.52269 -7.97472 GPRESSAVG: 44702000 -19.5941 4.11504 -44.8369 6.04129 67.3928 9.68824 -45.6067 7.65981 -6.69253 TIMING: 44702000 CPU: 55792.3, 0.00924517/step Wall: 55792.3, 0.00924517/step, 13.6058 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44702000 1907.1361 10358.4396 6869.3857 90.6214 -81271.1525 603.4458 0.0000 0.0000 24530.0593 -36912.0646 311.7312 -61442.1239 -36727.8937 310.8122 -416.4778 -377.0083 351505.8216 12.8181 13.7021 PRESSURE: 44702500 -312.066 75.6186 210.601 75.6186 -465.212 -79.1772 210.601 -79.1772 61.3992 GPRESSURE: 44702500 -278.879 92.6392 320.274 10.0792 -503.757 34.6431 250.176 32.0855 116.77 PRESSAVG: 44702500 -76.0766 30.7848 38.6961 30.7848 1.03111 -26.8094 38.6961 -26.8094 13.9197 GPRESSAVG: 44702500 -73.8589 30.9959 39.5301 28.8353 0.229944 -29.1338 39.0124 -26.0678 13.5963 TIMING: 44702500 CPU: 55796.9, 0.00923287/step Wall: 55796.9, 0.00923287/step, 13.5864 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44702500 1946.1230 10451.0680 6877.4629 84.9149 -81205.9965 513.9398 0.0000 0.0000 24283.8753 -37048.6127 308.6026 -61332.4880 -36874.6609 310.2560 -238.6261 -221.9556 350820.0489 -20.3753 -20.0109 PRESSURE: 44703000 -486.609 -133.49 -31.9464 -133.49 -453.852 502.899 -31.9464 502.899 -120.968 GPRESSURE: 44703000 -389.308 -104.449 -13.6758 72.5456 -416.175 397.592 119.709 250.731 -231.293 PRESSAVG: 44703000 67.5295 -50.904 -1.8135 -50.904 -50.3664 8.12596 -1.8135 8.12596 -0.5713 GPRESSAVG: 44703000 65.5142 -52.7901 -1.80984 -51.4067 -50.5136 7.21898 -0.420839 7.18519 2.22875 TIMING: 44703000 CPU: 55801.5, 0.00925681/step Wall: 55801.5, 0.00925681/step, 13.6204 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44703000 1909.8252 10501.9708 6903.9935 78.0347 -81204.9622 444.9838 0.0000 0.0000 24291.5351 -37074.6191 308.7000 -61366.1542 -36902.5561 310.1671 -353.8099 -345.5920 352404.7229 5.5306 5.7431 LDB: ============= START OF LOAD BALANCING ============== 55806.8 LDB: ============== END OF LOAD BALANCING =============== 55806.8 LDB: =============== DONE WITH MIGRATION ================ 55806.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55807.2 LDB: Largest compute 3084 load 0.042673 is 13.1% of average load 0.326455 LDB: Average compute 0.011208 is 3.4% of average load 0.326455 LDB: TIME 55807.2 LOAD: AVG 0.326455 MAX 0.355736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55807.2 LOAD: AVG 0.326455 MAX 0.355736 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55807.2 LOAD: AVG 0.326455 MAX 0.343238 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55807.2 LDB: =============== DONE WITH MIGRATION ================ 55807.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44703500 -159.681 28.1847 1.4235 28.1847 210.805 126.729 1.4235 126.729 -2.66779 GPRESSURE: 44703500 103.032 208.736 -12.6934 -214.159 85.0399 289.359 -93.7319 66.2267 -48.2254 PRESSAVG: 44703500 8.57671 -22.2327 -27.5476 -22.2327 -31.3051 -21.33 -27.5476 -21.33 -1.14714 GPRESSAVG: 44703500 8.89386 -21.0611 -27.4454 -22.4203 -29.3024 -19.9749 -28.4224 -20.8513 -2.49411 TIMING: 44703500 CPU: 55806.2, 0.00928589/step Wall: 55806.2, 0.00928589/step, 13.6619 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44703500 1911.9021 10276.7299 6857.5073 116.4993 -81511.9665 709.6228 0.0000 0.0000 24451.8738 -37187.8312 310.7376 -61639.7050 -36998.6716 309.1950 16.1519 46.6155 350200.3198 -7.9585 -7.6342 PRESSURE: 44704000 195.256 218.093 249.597 218.093 215.076 64.5516 249.597 64.5516 29.5958 GPRESSURE: 44704000 69.8167 312.279 214.208 24.9873 210.499 156.898 272.556 27.2851 179.809 PRESSAVG: 44704000 55.291 -31.6543 26.0588 -31.6543 -46.9913 -28.7461 26.0588 -28.7461 24.4519 GPRESSAVG: 44704000 54.4298 -33.5425 28.2675 -32.7101 -48.0104 -29.2 26.7934 -30.3312 24.6758 TIMING: 44704000 CPU: 55810.8, 0.00929816/step Wall: 55810.8, 0.00929816/step, 13.6786 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44704000 1907.3763 10376.8002 6880.9552 91.7519 -81256.7281 554.4929 0.0000 0.0000 24477.8994 -36967.4522 311.0683 -61445.3515 -36783.7836 310.3277 146.6425 153.3752 349702.2528 10.9172 10.3651 PRESSURE: 44704500 277.008 150.364 184.639 150.364 -309.607 286.521 184.639 286.521 478.248 GPRESSURE: 44704500 236.013 192.408 277.324 181.17 -76.0939 244.499 225.483 196.563 372.657 PRESSAVG: 44704500 35.9192 -9.29766 -4.14333 -9.29766 -59.9257 -48.3975 -4.14333 -48.3975 -7.44237 GPRESSAVG: 44704500 35.1895 -7.14041 -4.84078 -8.67928 -57.4333 -49.5299 -5.21943 -48.367 -7.67357 TIMING: 44704500 CPU: 55815.4, 0.00923816/step Wall: 55815.4, 0.00923816/step, 13.5891 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44704500 1901.5784 10545.8068 6861.0812 68.1455 -81580.1703 800.8612 0.0000 0.0000 24356.8479 -37045.8492 309.5300 -61402.6971 -36862.5049 311.1181 148.5499 177.5252 351756.2940 -10.4829 -9.9725 LDB: ============= START OF LOAD BALANCING ============== 55821.6 LDB: ============== END OF LOAD BALANCING =============== 55821.6 LDB: =============== DONE WITH MIGRATION ================ 55821.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55822 LDB: Largest compute 454 load 0.043104 is 13.1% of average load 0.328238 LDB: Average compute 0.011211 is 3.4% of average load 0.328238 LDB: TIME 55822 LOAD: AVG 0.328238 MAX 0.353511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55822 LOAD: AVG 0.328238 MAX 0.353511 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55822 LOAD: AVG 0.328238 MAX 0.345927 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55822 LDB: =============== DONE WITH MIGRATION ================ 55822 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44705000 WRITING COORDINATES TO RESTART FILE AT STEP 44705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44705000 -247.928 164.079 -296.938 164.079 -354.586 -88.1938 -296.938 -88.1938 458.983 GPRESSURE: 44705000 -291.638 11.4986 -222.564 122.333 -432.582 -224.89 -278.701 13.5674 626.507 PRESSAVG: 44705000 39.0721 -44.642 -60.5177 -44.642 -44.5674 8.54966 -60.5177 8.54966 7.15476 GPRESSAVG: 44705000 37.6691 -46.0194 -59.8257 -47.3609 -44.6621 7.95899 -56.6191 9.51316 7.5862 TIMING: 44705000 CPU: 55820.1, 0.00928257/step Wall: 55820.1, 0.00928257/step, 13.6531 hours remaining, 3914.058594 MB of memory 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 1877.3979 10453.7910 6883.1559 85.1152 -81481.7157 558.3834 0.0000 0.0000 24346.2460 -37277.6263 309.3953 -61623.8723 -37102.6087 310.8399 -47.8434 -32.5710 351462.0112 0.5532 0.1977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44705000 PRESSURE: 44705500 911.277 3.65923 -354.054 3.65923 -459.573 342.431 -354.054 342.431 220.444 GPRESSURE: 44705500 806.304 52.799 -441.497 -110.583 -317.858 454.411 -310.286 430.361 327.43 PRESSAVG: 44705500 68.0288 -33.8217 -12.7981 -33.8217 -22.3087 26.339 -12.7981 26.339 12.662 GPRESSAVG: 44705500 66.8764 -34.8948 -10.4137 -32.3047 -20.5667 28.2187 -12.6216 28.7983 12.1428 TIMING: 44705500 CPU: 55824.7, 0.00929167/step Wall: 55824.7, 0.00929167/step, 13.6652 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44705500 1875.8011 10240.4200 6917.6330 99.5849 -81382.5063 602.1470 0.0000 0.0000 24499.4382 -37147.4820 311.3420 -61646.9203 -36961.7345 309.9270 224.0493 271.9588 348994.4852 19.4607 19.4842 PRESSURE: 44706000 -378.38 -373.727 -190.508 -373.727 -470.971 95.179 -190.508 95.179 -414.059 GPRESSURE: 44706000 -207.372 -305.097 -151.343 -496.755 -482.42 -33.483 -229.878 89.3556 -452.443 PRESSAVG: 44706000 -1.11422 -42.9717 -65.051 -42.9717 -12.7688 3.39124 -65.051 3.39124 15.0896 GPRESSAVG: 44706000 -2.12209 -40.5792 -66.3159 -43.4671 -12.1131 0.631933 -64.7335 4.9196 15.3747 TIMING: 44706000 CPU: 55829.4, 0.00927548/step Wall: 55829.4, 0.00927548/step, 13.6401 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44706000 1923.3263 10520.5994 6884.1384 92.5561 -81587.2527 571.0012 0.0000 0.0000 24391.2447 -37204.3865 309.9671 -61595.6312 -37031.1586 309.7345 -421.1366 -380.7449 351316.9614 0.4022 0.3798 PRESSURE: 44706500 -222.532 269.584 300.43 269.584 -56.4238 176.872 300.43 176.872 -395.013 GPRESSURE: 44706500 -123.972 18.6917 105.732 353.93 11.0597 97.9754 253.837 276.517 -499.496 PRESSAVG: 44706500 -34.0656 -17.495 1.77729 -17.495 -16.6625 0.880937 1.77729 0.880937 1.65246 GPRESSAVG: 44706500 -33.7877 -18.4257 1.52771 -15.4976 -16.0083 2.32369 1.42753 0.733796 1.67636 TIMING: 44706500 CPU: 55834, 0.0092611/step Wall: 55834, 0.0092611/step, 13.6177 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44706500 1917.4168 10497.0050 6850.7604 82.2885 -81425.7091 431.8852 0.0000 0.0000 24409.9296 -37236.4236 310.2046 -61646.3533 -37059.5389 309.8251 -224.6562 -204.1361 349743.7595 -16.3586 -16.0399 LDB: ============= START OF LOAD BALANCING ============== 55836.5 LDB: ============== END OF LOAD BALANCING =============== 55836.5 LDB: =============== DONE WITH MIGRATION ================ 55836.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55836.8 LDB: Largest compute 3083 load 0.042953 is 13.1% of average load 0.327893 LDB: Average compute 0.011222 is 3.4% of average load 0.327893 LDB: TIME 55836.8 LOAD: AVG 0.327893 MAX 0.356384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55836.8 LOAD: AVG 0.327893 MAX 0.356384 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55836.8 LOAD: AVG 0.327893 MAX 0.345095 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55836.8 LDB: =============== DONE WITH MIGRATION ================ 55836.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44707000 176.364 -26.7608 70.2455 -26.7608 364.75 18.7029 70.2455 18.7029 -74.0488 GPRESSURE: 44707000 167.381 -212.573 99.1144 44.573 443.446 -30.2088 -28.7081 -82.3493 -73.1376 PRESSAVG: 44707000 -4.2819 -6.21242 -23.1468 -6.21242 -25.6942 0.961646 -23.1468 0.961646 -22.7007 GPRESSAVG: 44707000 -3.50931 -5.71826 -21.8661 -6.28612 -26.8759 -0.321422 -23.5434 0.746605 -22.9543 TIMING: 44707000 CPU: 55838.6, 0.00926687/step Wall: 55838.6, 0.00926687/step, 13.6249 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44707000 1910.2697 10432.6490 6901.3127 98.2090 -81674.8245 721.9589 0.0000 0.0000 24427.0506 -37183.3746 310.4221 -61610.4252 -37011.3363 309.8984 155.6883 179.2298 348744.1235 -17.5589 -17.7798 PRESSURE: 44707500 -609.447 78.9529 -166.803 78.9529 92.0497 -80.4721 -166.803 -80.4721 219.805 GPRESSURE: 44707500 -546.618 221.454 -239.324 125.257 153.884 -82.4874 -169.853 -127.59 188.173 PRESSAVG: 44707500 -0.0185283 24.4038 1.22848 24.4038 41.5926 -20.9848 1.22848 -20.9848 22.4214 GPRESSAVG: 44707500 -0.429885 25.1466 -0.685052 23.4523 41.2522 -20.1437 2.95359 -20.7401 22.5949 TIMING: 44707500 CPU: 55843.2, 0.0091916/step Wall: 55843.2, 0.0091916/step, 13.5129 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44707500 1967.0765 10461.5961 6915.8620 96.5316 -81619.7277 717.6535 0.0000 0.0000 24532.5583 -36928.4495 311.7629 -61461.0078 -36742.3335 310.4265 -99.1974 -68.1870 350301.0356 21.3318 21.1391 PRESSURE: 44708000 11.1088 70.2024 288.647 70.2024 -394.058 355.177 288.647 355.177 432.995 GPRESSURE: 44708000 -43.6128 -66.5398 187.004 -24.5728 -242.578 178.526 254.421 262.413 421.36 PRESSAVG: 44708000 8.92864 49.1127 -38.4134 49.1127 24.3283 -21.0615 -38.4134 -21.0615 41.9811 GPRESSAVG: 44708000 10.9221 47.5105 -38.0768 48.8531 23.1548 -22.1059 -38.8708 -17.0272 41.1819 TIMING: 44708000 CPU: 55847.8, 0.00921493/step Wall: 55847.8, 0.00921493/step, 13.5459 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44708000 1854.0085 10520.5726 6836.4063 90.8948 -81321.9114 435.9003 0.0000 0.0000 24488.4550 -37095.6739 311.2025 -61584.1289 -36916.9613 311.3562 16.6820 45.0565 349610.9520 25.0793 25.0862 LDB: ============= START OF LOAD BALANCING ============== 55851.2 LDB: ============== END OF LOAD BALANCING =============== 55851.2 LDB: =============== DONE WITH MIGRATION ================ 55851.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55851.6 LDB: Largest compute 3084 load 0.041732 is 12.7% of average load 0.328788 LDB: Average compute 0.011240 is 3.4% of average load 0.328788 LDB: TIME 55851.6 LOAD: AVG 0.328788 MAX 0.359087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55851.6 LOAD: AVG 0.328788 MAX 0.359087 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55851.6 LOAD: AVG 0.328788 MAX 0.346412 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55851.6 LDB: =============== DONE WITH MIGRATION ================ 55851.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44708500 -579.07 -7.51354 -198.966 -7.51354 274.913 315.924 -198.966 315.924 -199.6 GPRESSURE: 44708500 -436.261 -44.0555 -304.752 -113.807 154.137 466.526 -165.063 220.496 -181.374 PRESSAVG: 44708500 33.4016 26.4305 -16.562 26.4305 -33.9591 -14.7219 -16.562 -14.7219 -7.30365 GPRESSAVG: 44708500 34.5913 26.7558 -17.135 23.2361 -34.416 -15.1303 -17.4631 -15.8995 -7.08257 TIMING: 44708500 CPU: 55852.5, 0.00926835/step Wall: 55852.5, 0.00926835/step, 13.6232 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44708500 1903.5526 10472.4155 6901.7846 99.6666 -81410.0131 526.8136 0.0000 0.0000 24504.6121 -37001.1682 311.4078 -61505.7803 -36821.4751 310.1362 -167.9191 -154.4994 351277.4910 -2.6204 -2.3024 PRESSURE: 44709000 -283.335 -31.5677 -87.252 -31.5677 -254.567 109.426 -87.252 109.426 29.2624 GPRESSURE: 44709000 -393.311 29.4395 -68.6297 -43.2907 -161.957 92.4206 -96.4805 76.4691 86.4098 PRESSAVG: 44709000 -76.7342 -24.1093 30.4248 -24.1093 2.47803 22.7343 30.4248 22.7343 -26.2287 GPRESSAVG: 44709000 -76.9052 -27.0646 31.6407 -24.4755 2.06881 21.8584 31.8633 24.2983 -26.2363 TIMING: 44709000 CPU: 55857.1, 0.00918973/step Wall: 55857.1, 0.00918973/step, 13.5064 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44709000 1909.2637 10472.4421 6859.6997 82.5790 -81527.4360 636.8677 0.0000 0.0000 24403.9565 -37162.6273 310.1287 -61566.5838 -36986.7490 310.1557 -169.5467 -156.2860 351248.1149 -33.4949 -33.6909 PRESSURE: 44709500 -380.338 279.978 -240.088 279.978 456.869 18.5475 -240.088 18.5475 -534.711 GPRESSURE: 44709500 -566.575 307.356 -311.393 288.007 586.598 124.026 -219.445 -18.7169 -464.701 PRESSAVG: 44709500 13.7715 -1.07913 21.8045 -1.07913 9.61227 64.262 21.8045 64.262 9.68065 GPRESSAVG: 44709500 13.3498 0.664135 21.2015 -2.15923 9.48872 65.4843 23.1055 64.6417 10.811 TIMING: 44709500 CPU: 55861.7, 0.00922553/step Wall: 55861.7, 0.00922553/step, 13.5577 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44709500 1954.5793 10534.9444 6914.3932 78.7755 -81622.8732 674.2392 0.0000 0.0000 24511.1148 -36954.8270 311.4904 -61465.9417 -36769.2280 311.3541 -152.7268 -148.2260 349784.6847 11.0215 11.2165 LDB: ============= START OF LOAD BALANCING ============== 55866 LDB: ============== END OF LOAD BALANCING =============== 55866 LDB: =============== DONE WITH MIGRATION ================ 55866 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55866.4 LDB: Largest compute 732 load 0.045699 is 14.0% of average load 0.327092 LDB: Average compute 0.011228 is 3.4% of average load 0.327092 LDB: TIME 55866.4 LOAD: AVG 0.327092 MAX 0.354717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55866.4 LOAD: AVG 0.327092 MAX 0.354717 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55866.4 LOAD: AVG 0.327092 MAX 0.344514 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55866.4 LDB: =============== DONE WITH MIGRATION ================ 55866.4 Info: useSync: 1 useProxySync: 0 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 -398.119 -74.8147 144.498 -74.8147 -659.616 -145.145 144.498 -145.145 -96.7963 GPRESSURE: 44710000 -266.068 -95.8295 66.9669 -54.0596 -571.568 -48.8623 -68.4037 -139.769 -168.414 PRESSAVG: 44710000 -102.112 55.5244 -12.49 55.5244 75.1877 29.6512 -12.49 29.6512 6.23911 GPRESSAVG: 44710000 -101.35 53.2101 -11.2104 56.8193 77.0156 31.153 -13.6478 27.0698 4.9246 TIMING: 44710000 CPU: 55866.3, 0.00929725/step Wall: 55866.3, 0.00929725/step, 13.6618 hours remaining, 3914.058594 MB of memory 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 1916.1278 10673.6525 6869.4916 81.4001 -81597.6109 609.4324 0.0000 0.0000 24397.5508 -37049.9554 310.0473 -61447.5063 -36873.8565 310.5738 -384.8439 -335.3499 351188.9560 -6.8951 -6.4699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44710000 PRESSURE: 44710500 -343.556 -82.0178 113.131 -82.0178 -3.2939 -13.5785 113.131 -13.5785 -555.284 GPRESSURE: 44710500 -373.532 -27.751 68.4686 -216.846 -49.0317 47.2305 7.08259 77.0524 -382.219 PRESSAVG: 44710500 -24.3882 45.3787 3.38343 45.3787 6.16618 12.9182 3.38343 12.9182 -9.55986 GPRESSAVG: 44710500 -25.042 44.9076 4.69197 46.879 5.11041 12.4988 5.44711 13.9117 -7.58508 TIMING: 44710500 CPU: 55871, 0.00941798/step Wall: 55871, 0.00941798/step, 13.8379 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44710500 1955.6980 10478.3051 6885.0485 92.8179 -81641.2562 635.4503 0.0000 0.0000 24429.5253 -37164.4110 310.4536 -61593.9363 -36988.5149 311.3604 -300.7112 -268.2609 349156.4621 -9.2606 -9.1722 PRESSURE: 44711000 24.5551 259.291 -216.395 259.291 -230.463 180.563 -216.395 180.563 167.752 GPRESSURE: 44711000 148.844 148.679 -156.633 141.772 -231.694 135.037 -101.346 219.887 100.289 PRESSAVG: 44711000 -12.9336 67.9047 11.0746 67.9047 59.0544 -6.77825 11.0746 -6.77825 -29.065 GPRESSAVG: 44711000 -11.9931 68.2663 11.6304 69.3528 59.3885 -7.20648 12.1378 -6.85 -28.3265 TIMING: 44711000 CPU: 55875.7, 0.0092352/step Wall: 55875.7, 0.0092352/step, 13.568 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44711000 1901.7545 10529.8656 6914.9656 97.4760 -81559.6275 573.7633 0.0000 0.0000 24443.9141 -37097.8884 310.6364 -61541.8025 -36925.9332 310.1220 -12.7184 5.8127 349666.9282 5.6852 6.3563 LDB: ============= START OF LOAD BALANCING ============== 55880.9 LDB: ============== END OF LOAD BALANCING =============== 55880.9 LDB: =============== DONE WITH MIGRATION ================ 55880.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55881.3 LDB: Largest compute 3083 load 0.047931 is 14.6% of average load 0.327978 LDB: Average compute 0.011233 is 3.4% of average load 0.327978 LDB: TIME 55881.3 LOAD: AVG 0.327978 MAX 0.360373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55881.3 LOAD: AVG 0.327978 MAX 0.360373 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55881.3 LOAD: AVG 0.327978 MAX 0.345625 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55881.3 LDB: =============== DONE WITH MIGRATION ================ 55881.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44711500 134.594 52.0977 119.317 52.0977 -376.357 368.272 119.317 368.272 162.133 GPRESSURE: 44711500 158.23 -49.1915 162.977 -175.639 -303.877 472.673 43.1021 281.558 151.089 PRESSAVG: 44711500 -25.2609 -25.0995 -13.4565 -25.0995 8.53055 44.371 -13.4565 44.371 0.624996 GPRESSAVG: 44711500 -24.5053 -26.8449 -13.1798 -25.2119 9.08795 43.6756 -11.6245 43.8802 1.42311 TIMING: 44711500 CPU: 55880.3, 0.00926191/step Wall: 55880.3, 0.00926191/step, 13.606 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44711500 1947.6762 10491.4063 6923.2329 111.9677 -81415.3759 512.2777 0.0000 0.0000 24349.6622 -37079.1529 309.4387 -61428.8151 -36905.4996 310.2827 -26.5432 1.8137 349644.3364 -5.3684 -4.6648 PRESSURE: 44712000 273.014 -235.341 -373.562 -235.341 704.665 75.6343 -373.562 75.6343 -59.3973 GPRESSURE: 44712000 233.526 -69.4159 -248.631 -235.781 699.17 1.14029 -182.946 160.868 32.4447 PRESSAVG: 44712000 5.84202 -51.2852 65.8773 -51.2852 -27.5047 27.9773 65.8773 27.9773 7.21659 GPRESSAVG: 44712000 7.40615 -51.5778 64.893 -51.7041 -26.7919 28.5129 65.0973 27.0321 5.59342 TIMING: 44712000 CPU: 55884.9, 0.00920525/step Wall: 55884.9, 0.00920525/step, 13.5215 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44712000 1892.8213 10445.9567 6903.2045 91.8520 -81903.6283 936.0096 0.0000 0.0000 24343.3525 -37290.4317 309.3585 -61633.7843 -37107.3246 309.7456 306.0939 321.7133 348952.2666 -4.8154 -4.5974 PRESSURE: 44712500 50.044 -110.461 -167.141 -110.461 -155.488 315.316 -167.141 315.316 -598.928 GPRESSURE: 44712500 -3.95337 38.8502 -123.563 -96.5364 -64.2011 223.88 14.5124 341.058 -621.929 PRESSAVG: 44712500 -12.5466 30.9793 5.55205 30.9793 7.56406 -3.80351 5.55205 -3.80351 8.11854 GPRESSAVG: 44712500 -13.0266 32.0993 5.76219 30.3198 5.71553 -1.45493 6.48565 -3.97027 7.95474 TIMING: 44712500 CPU: 55889.5, 0.00926487/step Wall: 55889.5, 0.00926486/step, 13.6078 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44712500 2005.3327 10511.5252 6872.4749 100.2952 -81588.2885 614.1907 0.0000 0.0000 24226.9212 -37257.5486 307.8789 -61484.4698 -37086.9183 309.3183 -234.7907 -230.0277 349969.1753 1.0453 0.2145 LDB: ============= START OF LOAD BALANCING ============== 55895.7 LDB: ============== END OF LOAD BALANCING =============== 55895.7 LDB: =============== DONE WITH MIGRATION ================ 55895.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55896 LDB: Largest compute 3083 load 0.041817 is 12.8% of average load 0.327119 LDB: Average compute 0.011181 is 3.4% of average load 0.327119 LDB: TIME 55896 LOAD: AVG 0.327119 MAX 0.356409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55896 LOAD: AVG 0.327119 MAX 0.356409 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55896 LOAD: AVG 0.327119 MAX 0.344841 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55896 LDB: =============== DONE WITH MIGRATION ================ 55896 Info: useSync: 1 useProxySync: 0 PRESSURE: 44713000 811.847 -72.5488 -33.8236 -72.5488 -332.908 122.072 -33.8236 122.072 522.224 GPRESSURE: 44713000 771.473 -78.4105 -80.1986 -33.6383 -135.589 163.684 -14.5091 300.282 422.358 PRESSAVG: 44713000 -47.2721 -8.97366 -15.2849 -8.97366 21.7674 19.8325 -15.2849 19.8325 -6.7808 GPRESSAVG: 44713000 -46.7114 -10.5995 -13.9335 -10.911 20.9726 17.8804 -14.7321 20.0179 -6.7541 TIMING: 44713000 CPU: 55894.1, 0.00923868/step Wall: 55894.1, 0.00923868/step, 13.568 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44713000 1931.0334 10439.8044 6864.0498 86.2625 -81273.2618 654.2920 0.0000 0.0000 24341.3432 -36956.4765 309.3330 -61297.8197 -36780.6247 309.2177 333.7213 352.7476 350932.3381 -10.7618 -10.8310 PRESSURE: 44713500 72.8173 -97.7797 54.8453 -97.7797 346.786 -141.542 54.8453 -141.542 75.1425 GPRESSURE: 44713500 137.594 -145.305 -42.3688 -246.534 358.804 56.0729 258.7 -70.9173 96.6048 PRESSAVG: 44713500 -56.8602 1.39842 -15.1096 1.39842 30.056 8.47679 -15.1096 8.47679 12.0204 GPRESSAVG: 44713500 -58.3196 4.18462 -16.1234 -0.557401 29.8798 10.301 -15.2782 7.72835 12.6679 TIMING: 44713500 CPU: 55898.7, 0.00920602/step Wall: 55898.7, 0.00920602/step, 13.5188 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44713500 1899.4724 10468.6181 6854.0565 84.1321 -81564.2038 719.9279 0.0000 0.0000 24404.0522 -37133.9446 310.1299 -61537.9969 -36966.9307 309.0543 164.9153 197.6676 350265.7382 -4.9279 -5.2573 PRESSURE: 44714000 306.069 -109.121 218.384 -109.121 405.347 -303.104 218.384 -303.104 251.52 GPRESSURE: 44714000 309.076 -264.878 292.558 11.0837 392.802 -308.05 -34.4821 -191.347 276.399 PRESSAVG: 44714000 14.2119 7.78817 22.1861 7.78817 -12.1725 -24.2529 22.1861 -24.2529 21.7558 GPRESSAVG: 44714000 14.0134 5.70015 22.6151 10.5203 -11.4272 -23.6213 21.6279 -23.9476 18.809 TIMING: 44714000 CPU: 55903.4, 0.00927687/step Wall: 55903.4, 0.00927687/step, 13.6215 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44714000 1936.3919 10400.1330 6910.5474 90.6965 -81517.8766 836.2187 0.0000 0.0000 24385.7402 -36958.1489 309.8972 -61343.8891 -36778.7797 310.6379 320.9787 326.0923 350393.9380 7.9317 7.1317 PRESSURE: 44714500 365.744 64.6482 -120.392 64.6482 -119.669 -48.5879 -120.392 -48.5879 337.995 GPRESSURE: 44714500 379.058 87.8229 -18.1769 174.984 -52.1607 47.4664 -150.819 -145.32 356.273 PRESSAVG: 44714500 -47.034 17.617 6.71845 17.617 9.73972 12.4451 6.71845 12.4451 5.85657 GPRESSAVG: 44714500 -48.5495 16.5646 8.14807 16.4447 9.03644 13.18 4.61777 12.4796 6.47474 TIMING: 44714500 CPU: 55908, 0.00927671/step Wall: 55908, 0.00927671/step, 13.62 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44714500 1874.3635 10492.1983 6866.6815 85.7000 -81351.8122 638.4949 0.0000 0.0000 24578.0486 -36816.3253 312.3410 -61394.3740 -36639.3780 310.9377 194.6900 227.7236 350829.7951 -10.4792 -11.0128 LDB: ============= START OF LOAD BALANCING ============== 55910.5 LDB: ============== END OF LOAD BALANCING =============== 55910.5 LDB: =============== DONE WITH MIGRATION ================ 55910.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55910.9 LDB: Largest compute 1140 load 0.041739 is 12.8% of average load 0.327092 LDB: Average compute 0.011210 is 3.4% of average load 0.327092 LDB: TIME 55910.9 LOAD: AVG 0.327092 MAX 0.358235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55910.9 LOAD: AVG 0.327092 MAX 0.358235 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55910.9 LOAD: AVG 0.327092 MAX 0.34464 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55910.9 LDB: =============== DONE WITH MIGRATION ================ 55910.9 Info: useSync: 1 useProxySync: 0 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 1.23867 133.271 175.85 133.271 -120.155 106.181 175.85 106.181 151.66 GPRESSURE: 44715000 -88.7434 214.125 211.25 138.236 -3.56457 141.717 -20.0439 198.454 198.963 PRESSAVG: 44715000 -56.8069 56.2806 -19.3334 56.2806 48.625 -0.0581572 -19.3334 -0.0581571 29.4746 GPRESSAVG: 44715000 -57.0421 56.4765 -17.8968 54.5931 48.2273 -0.571336 -19.3057 0.534253 29.1002 TIMING: 44715000 CPU: 55912.6, 0.00925504/step Wall: 55912.6, 0.00925504/step, 13.5869 hours remaining, 3914.058594 MB of memory 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 1904.1270 10463.3215 6845.4814 82.5457 -81140.6207 494.6262 0.0000 0.0000 24456.4434 -36894.0756 310.7957 -61350.5190 -36712.6783 311.7033 10.9144 35.5516 351560.7675 7.0975 6.7618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44715000 PRESSURE: 44715500 -205.625 278.284 253.123 278.284 151.85 -234.682 253.123 -234.682 201.272 GPRESSURE: 44715500 -70.3945 229.43 160.296 195.121 10.2708 -295.804 297.636 -160.04 234.312 PRESSAVG: 44715500 -42.286 -36.6193 -12.44 -36.6193 52.1376 35.8744 -12.44 35.8744 -6.53452 GPRESSAVG: 44715500 -39.767 -37.1504 -13.401 -38.3267 51.3901 36.7104 -12.3795 34.9401 -5.48527 TIMING: 44715500 CPU: 55917.3, 0.00926276/step Wall: 55917.3, 0.00926276/step, 13.597 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44715500 1861.7824 10443.2029 6905.1931 86.0378 -81000.6582 476.0159 0.0000 0.0000 24466.6766 -36761.7495 310.9257 -61228.4261 -36589.6537 311.0727 49.1658 58.0627 351766.0445 1.1057 2.0459 PRESSURE: 44716000 -384.355 18.0715 201.777 18.0715 -371.471 114.14 201.777 114.14 324.403 GPRESSURE: 44716000 -235.984 -88.5147 -103.588 157.191 -425.314 -44.8943 124.181 196.777 294.961 PRESSAVG: 44716000 67.7421 21.5782 5.5818 21.5782 -51.2652 10.5905 5.5818 10.5905 9.70679 GPRESSAVG: 44716000 68.6902 22.6565 7.35619 22.7031 -48.7872 9.6434 5.62135 9.59013 9.27235 TIMING: 44716000 CPU: 55921.9, 0.0091933/step Wall: 55921.9, 0.0091933/step, 13.4937 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44716000 1872.6469 10520.5710 6816.9777 82.1223 -81127.6165 505.7658 0.0000 0.0000 24527.9004 -36801.6324 311.7037 -61329.5328 -36626.3052 310.7078 -143.8079 -122.1124 351697.2976 8.7279 9.7251 LDB: ============= START OF LOAD BALANCING ============== 55925.3 LDB: ============== END OF LOAD BALANCING =============== 55925.3 LDB: =============== DONE WITH MIGRATION ================ 55925.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55925.6 LDB: Largest compute 1590 load 0.042638 is 13.0% of average load 0.327266 LDB: Average compute 0.011211 is 3.4% of average load 0.327266 LDB: TIME 55925.6 LOAD: AVG 0.327266 MAX 0.351875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55925.6 LOAD: AVG 0.327266 MAX 0.351875 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55925.6 LOAD: AVG 0.327266 MAX 0.345062 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55925.6 LDB: =============== DONE WITH MIGRATION ================ 55925.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44716500 -96.7346 415.966 -118.261 415.966 -192.97 -17.2777 -118.261 -17.2777 198.202 GPRESSURE: 44716500 -106.526 531.358 -60.5771 139.536 -179.879 -221.127 117.813 142.466 239.151 PRESSAVG: 44716500 27.121 11.3368 32.1024 11.3368 -15.7624 -54.293 32.1024 -54.293 20.5963 GPRESSAVG: 44716500 27.0072 10.26 33.3843 11.1236 -17.0467 -54.2957 30.0073 -53.3417 21.4101 TIMING: 44716500 CPU: 55926.5, 0.00923103/step Wall: 55926.5, 0.00923103/step, 13.5478 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44716500 1993.6558 10469.9035 6894.7578 88.7911 -80970.5311 449.6152 0.0000 0.0000 24180.6144 -36893.1933 307.2904 -61073.8078 -36721.4216 310.7840 -30.5007 -15.7516 351264.9301 10.6516 10.4569 PRESSURE: 44717000 344.148 280.601 -198.987 280.601 288.698 112.944 -198.987 112.944 212.278 GPRESSURE: 44717000 294.823 73.2305 -122.887 86.9546 232.74 76.7397 -87.5033 365.994 366.347 PRESSAVG: 44717000 -6.68798 -13.5368 10.4993 -13.5368 -20.1946 -14.1042 10.4993 -14.1042 0.96788 GPRESSAVG: 44717000 -6.146 -14.2789 10.188 -14.3593 -19.7817 -15.4415 11.9167 -11.4142 0.174113 TIMING: 44717000 CPU: 55931.1, 0.00916467/step Wall: 55931.1, 0.00916467/step, 13.4492 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44717000 1889.4976 10565.6888 6878.0253 90.1350 -81419.8956 667.1611 0.0000 0.0000 24278.9447 -37050.4432 308.5400 -61329.3879 -36874.6540 310.0543 281.7078 297.9700 349751.4127 -8.6382 -8.5845 PRESSURE: 44717500 -382.16 298.109 -55.358 298.109 586.56 15.7487 -55.358 15.7487 264.024 GPRESSURE: 44717500 -336.081 222.819 -87.1621 276.558 531.507 -23.491 -101.63 99.4723 288.143 PRESSAVG: 44717500 -24.2887 12.3597 27.9952 12.3597 78.8648 44.8346 27.9952 44.8346 -8.40732 GPRESSAVG: 44717500 -23.7 11.8081 30.0522 15.0767 77.9372 45.0062 24.2774 44.0821 -8.30352 TIMING: 44717500 CPU: 55935.7, 0.00918496/step Wall: 55935.7, 0.00918496/step, 13.4777 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44717500 1880.6983 10501.4700 6838.7776 92.3705 -81498.0974 688.2222 0.0000 0.0000 24492.3553 -37004.2036 311.2520 -61496.5589 -36826.2745 310.5657 156.1415 161.1897 350181.4146 15.3896 15.3112 LDB: ============= START OF LOAD BALANCING ============== 55940 LDB: ============== END OF LOAD BALANCING =============== 55940 LDB: =============== DONE WITH MIGRATION ================ 55940 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55940.3 LDB: Largest compute 1338 load 0.042529 is 12.9% of average load 0.329397 LDB: Average compute 0.011239 is 3.4% of average load 0.329397 LDB: TIME 55940.3 LOAD: AVG 0.329397 MAX 0.352538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55940.3 LOAD: AVG 0.329397 MAX 0.352538 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55940.3 LOAD: AVG 0.329397 MAX 0.347139 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55940.3 LDB: =============== DONE WITH MIGRATION ================ 55940.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44718000 1048.45 175.298 255.88 175.298 768.684 -292.368 255.88 -292.368 426.581 GPRESSURE: 44718000 1063.84 224.948 118.439 168.643 721.756 -58.8923 399.835 -153.317 446.723 PRESSAVG: 44718000 -5.8408 -1.41979 31.5739 -1.41979 44.974 -7.25547 31.5739 -7.25547 30.7201 GPRESSAVG: 44718000 -6.28644 0.0825444 30.196 -2.51395 44.8936 -4.45718 31.241 -7.05659 29.3429 TIMING: 44718000 CPU: 55940.3, 0.00920251/step Wall: 55940.3, 0.00920251/step, 13.5021 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44718000 1933.7947 10448.4193 6864.1979 85.3465 -81639.2033 816.6601 0.0000 0.0000 24450.9924 -37039.7925 310.7264 -61490.7849 -36853.9928 310.6507 747.9052 744.1052 350583.1898 23.2844 22.6500 PRESSURE: 44718500 -290.094 -255.487 69.3455 -255.487 206.707 155.778 69.3455 155.778 -234.898 GPRESSURE: 44718500 -313.412 -254.102 0.249563 -222.872 109.429 -33.2306 -37.6505 186.556 -132.745 PRESSAVG: 44718500 7.78436 25.281 60.9783 25.281 22.8942 1.37585 60.9783 1.37585 8.5211 GPRESSAVG: 44718500 7.98629 24.8994 61.0555 23.2682 20.3976 1.38274 59.1829 0.873686 9.15258 TIMING: 44718500 CPU: 55944.9, 0.00919891/step Wall: 55944.9, 0.00919891/step, 13.4956 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44718500 1943.0789 10496.1252 6854.9659 92.5974 -81167.8460 537.8710 0.0000 0.0000 24435.7559 -36807.4517 310.5328 -61243.2076 -36631.4451 310.6645 -106.0949 -112.2427 351277.9498 13.0666 12.5122 PRESSURE: 44719000 -484.122 45.1157 -25.1538 45.1157 486.59 32.6427 -25.1538 32.6427 -599.73 GPRESSURE: 44719000 -452.664 125.505 -280.01 -117.494 466.003 -51.6881 205.616 21.158 -545.705 PRESSAVG: 44719000 -32.21 25.5735 26.4437 25.5735 21.0902 -24.7675 26.4437 -24.7675 -18.7931 GPRESSAVG: 44719000 -31.5916 27.0689 25.3499 25.4425 20.7916 -24.6545 28.2324 -23.7571 -17.8823 TIMING: 44719000 CPU: 55949.5, 0.00918833/step Wall: 55949.5, 0.00918833/step, 13.4788 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44719000 1935.0232 10575.5602 6875.2337 88.0321 -81420.4711 564.8019 0.0000 0.0000 24377.7818 -37004.0380 309.7960 -61381.8199 -36830.4576 311.0117 -199.0869 -177.4550 350241.9016 -9.9709 -9.5608 LDB: ============= START OF LOAD BALANCING ============== 55954.7 LDB: ============== END OF LOAD BALANCING =============== 55954.7 LDB: =============== DONE WITH MIGRATION ================ 55954.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55955 LDB: Largest compute 1338 load 0.042246 is 12.9% of average load 0.328434 LDB: Average compute 0.011228 is 3.4% of average load 0.328434 LDB: TIME 55955 LOAD: AVG 0.328434 MAX 0.355886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55955 LOAD: AVG 0.328434 MAX 0.355886 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55955 LOAD: AVG 0.328434 MAX 0.346182 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55955 LDB: =============== DONE WITH MIGRATION ================ 55955 Info: useSync: 1 useProxySync: 0 PRESSURE: 44719500 32.9067 138.146 226.166 138.146 160.839 -370.375 226.166 -370.375 162.298 GPRESSURE: 44719500 40.5249 105.309 273.442 129.812 207.669 -303.385 492.787 -300.362 175.475 PRESSAVG: 44719500 -44.7721 27.8175 102.856 27.8175 36.2839 -9.02227 102.856 -9.02227 25.6783 GPRESSAVG: 44719500 -44.3357 28.5515 102.936 28.956 37.6547 -7.56994 102.224 -12.8943 25.4246 TIMING: 44719500 CPU: 55954.1, 0.00918531/step Wall: 55954.1, 0.0091853/step, 13.4731 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44719500 1904.1033 10449.2170 6894.1323 95.9632 -81812.7740 862.8028 0.0000 0.0000 24520.3085 -37086.2468 311.6073 -61606.5554 -36911.6592 310.4840 118.6810 141.2229 349810.9250 5.7300 6.2479 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 31.0041 212.822 -41.0969 212.822 -356.354 176.438 -41.0969 176.438 -555.236 GPRESSURE: 44720000 170.263 133.603 -52.0822 321.643 -425.564 137.099 -138.565 250.97 -588.878 PRESSAVG: 44720000 -40.026 16.1702 52.269 16.1702 44.1009 29.7108 52.269 29.7108 1.92361 GPRESSAVG: 44720000 -39.2214 15.2919 51.2666 15.578 44.7315 28.3511 53.615 31.1633 1.42144 TIMING: 44720000 CPU: 55958.7, 0.00923768/step Wall: 55958.7, 0.00923769/step, 13.5486 hours remaining, 3914.058594 MB of memory 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 1942.6680 10417.0206 6927.7736 98.2563 -81513.9272 701.3760 0.0000 0.0000 24488.0340 -36938.7988 311.1971 -61426.8327 -36760.7488 310.4456 -293.5287 -281.3928 351913.5523 1.9995 2.3105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44720000 PRESSURE: 44720500 -322.097 124.175 -226.498 124.175 -237.667 -96.0845 -226.498 -96.0845 -45.1226 GPRESSURE: 44720500 -304.996 -98.6786 -297.198 59.4847 -199.855 49.0244 -130.163 -33.1792 -57.2228 PRESSAVG: 44720500 -27.1459 27.924 24.6334 27.924 33.992 17.8142 24.6334 17.8142 -0.880737 GPRESSAVG: 44720500 -26.9271 29.4561 23.8349 27.5983 33.1111 18.2763 24.3307 18.046 -0.0840197 TIMING: 44720500 CPU: 55963.3, 0.00920696/step Wall: 55963.3, 0.00920696/step, 13.5023 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44720500 1869.6031 10431.5016 6910.7102 92.1276 -81173.8729 415.7285 0.0000 0.0000 24476.1907 -36978.0112 311.0466 -61454.2018 -36798.3306 310.0496 -201.6289 -187.3582 350512.9083 1.9884 2.0333 LDB: ============= START OF LOAD BALANCING ============== 55969.4 LDB: ============== END OF LOAD BALANCING =============== 55969.4 LDB: =============== DONE WITH MIGRATION ================ 55969.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55969.8 LDB: Largest compute 454 load 0.041596 is 12.7% of average load 0.327670 LDB: Average compute 0.011208 is 3.4% of average load 0.327670 LDB: TIME 55969.8 LOAD: AVG 0.32767 MAX 0.356777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55969.8 LOAD: AVG 0.32767 MAX 0.356777 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55969.8 LOAD: AVG 0.32767 MAX 0.345297 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55969.8 LDB: =============== DONE WITH MIGRATION ================ 55969.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44721000 325.077 -23.9808 95.2968 -23.9808 544.092 -216.933 95.2968 -216.933 504.696 GPRESSURE: 44721000 301.114 -197.111 -11.7445 21.7459 544.705 -72.5061 55.7596 -187.425 591.027 PRESSAVG: 44721000 32.1669 39.7597 58.4532 39.7597 -29.4228 -1.09686 58.4532 -1.09686 -23.5028 GPRESSAVG: 44721000 32.9467 41.4022 58.923 40.0066 -31.57 -0.0598201 58.4763 -1.7123 -23.1397 TIMING: 44721000 CPU: 55967.9, 0.00923936/step Wall: 55967.9, 0.00923936/step, 13.5485 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44721000 1871.2276 10295.0405 6918.6435 84.1843 -81548.2837 709.0251 0.0000 0.0000 24355.0178 -37315.1449 309.5067 -61670.1627 -37145.3546 309.8832 457.9551 478.9484 350861.5583 -6.9196 -7.2544 PRESSURE: 44721500 -126.203 258.401 184.298 258.401 -188.984 196.091 184.298 196.091 -73.5898 GPRESSURE: 44721500 -103.729 184.021 66.8868 314.663 -295.748 78.7732 37.5307 202.831 51.2596 PRESSAVG: 44721500 0.757356 25.0179 25.974 25.0179 -57.1478 -18.8998 25.974 -18.8998 -6.45243 GPRESSAVG: 44721500 -0.544011 22.2817 23.5247 25.5018 -57.2692 -18.8985 25.1736 -19.7382 -6.15422 TIMING: 44721500 CPU: 55972.5, 0.00917291/step Wall: 55972.5, 0.00917291/step, 13.4498 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44721500 1909.2143 10494.9236 6865.7007 101.9935 -81328.1618 663.4666 0.0000 0.0000 24490.7765 -36802.0866 311.2320 -61292.8631 -36615.8208 310.6578 -129.5925 -116.0724 350351.1782 -20.9476 -21.3225 PRESSURE: 44722000 -133.392 -105.629 194.875 -105.629 -424.541 -219.58 194.875 -219.58 911.733 GPRESSURE: 44722000 -50.4804 -285.335 249.875 -162.176 -422.177 -263.3 232.2 -197.587 928.089 PRESSAVG: 44722000 -29.7005 34.7412 -9.807 34.7412 7.71904 -42.7611 -9.807 -42.7611 -40.5745 GPRESSAVG: 44722000 -30.6316 32.5932 -8.76907 36.6122 10.3736 -44.2164 -9.79492 -41.1156 -41.9878 TIMING: 44722000 CPU: 55977.1, 0.00926073/step Wall: 55977.1, 0.00926073/step, 13.5773 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44722000 1900.9225 10503.1552 6854.4418 90.6143 -81279.0629 487.8768 0.0000 0.0000 24608.9119 -36833.1404 312.7333 -61442.0524 -36649.8399 311.5980 117.9334 151.8104 348919.0712 -20.8520 -20.7486 PRESSURE: 44722500 -436.463 235.222 -223.707 235.222 208.931 443.764 -223.707 443.764 -717.64 GPRESSURE: 44722500 -497.008 88.3021 -220.051 158.73 221.445 451.057 -67.606 354.332 -597.494 PRESSAVG: 44722500 4.76695 14.5864 19.2006 14.5864 -7.15734 47.3452 19.2006 47.3452 4.69832 GPRESSAVG: 44722500 5.13323 15.0801 18.9864 16.2217 -6.80518 48.0032 19.2013 48.4172 6.92012 TIMING: 44722500 CPU: 55981.8, 0.00929554/step Wall: 55981.8, 0.00929554/step, 13.627 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44722500 1963.3069 10615.1233 6915.2560 89.8842 -81271.6058 717.0908 0.0000 0.0000 24509.6411 -36461.3036 311.4717 -60970.9446 -36281.0714 312.2082 -315.0571 -291.0193 352322.3356 0.7693 1.7494 LDB: ============= START OF LOAD BALANCING ============== 55984.2 LDB: ============== END OF LOAD BALANCING =============== 55984.2 LDB: =============== DONE WITH MIGRATION ================ 55984.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55984.6 LDB: Largest compute 454 load 0.047016 is 14.4% of average load 0.326026 LDB: Average compute 0.011180 is 3.4% of average load 0.326026 LDB: TIME 55984.6 LOAD: AVG 0.326026 MAX 0.348828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55984.6 LOAD: AVG 0.326026 MAX 0.348828 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55984.6 LOAD: AVG 0.326026 MAX 0.343746 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55984.6 LDB: =============== DONE WITH MIGRATION ================ 55984.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44723000 108.992 -86.1311 -121.667 -86.1311 -175.437 321.636 -121.667 321.636 46.2797 GPRESSURE: 44723000 95.6148 89.7764 -138.713 -98.6616 -246.166 306.757 -65.5222 238.407 166.846 PRESSAVG: 44723000 -65.0637 15.9981 69.507 15.9981 76.9974 -13.1805 69.507 -13.1805 -5.81686 GPRESSAVG: 44723000 -64.7962 16.5932 69.4956 16.034 76.6734 -13.7626 68.8262 -13.0377 -5.93074 TIMING: 44723000 CPU: 55986.4, 0.0092957/step Wall: 55986.4, 0.0092957/step, 13.6259 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44723000 1890.9142 10521.9902 6943.8421 94.8202 -81446.9693 859.0770 0.0000 0.0000 24516.4795 -36619.8462 311.5586 -61136.3257 -36436.9582 312.6275 -6.7216 5.4316 351123.5839 2.0390 1.9822 PRESSURE: 44723500 358.324 130.887 -372.427 130.887 -57.178 -109.773 -372.427 -109.773 -482.002 GPRESSURE: 44723500 337.566 237.828 -371.627 -99.6173 -94.3807 -20.0044 -224.96 -104.975 -378.627 PRESSAVG: 44723500 -39.0378 5.83153 7.77411 5.83153 20.1773 -34.4854 7.77411 -34.4854 -25.6417 GPRESSAVG: 44723500 -39.4114 4.55357 8.3748 3.69602 21.236 -35.0733 9.11098 -35.2137 -25.6305 TIMING: 44723500 CPU: 55991, 0.00921794/step Wall: 55991, 0.00921794/step, 13.5107 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44723500 1927.9674 10493.2811 6918.3159 88.8234 -81443.6071 752.4765 0.0000 0.0000 24710.1634 -36552.5796 314.0200 -61262.7429 -36362.5095 312.8801 -60.2854 -45.1471 350960.4262 -14.8341 -14.6020 PRESSURE: 44724000 -73.0482 6.38738 178.425 6.38738 -46.0323 -288.859 178.425 -288.859 -142.297 GPRESSURE: 44724000 -154.265 30.1191 91.4593 -92.5063 161.731 -215.382 154.452 -231.412 -126.234 PRESSAVG: 44724000 -6.01119 8.08982 22.2138 8.08982 32.5218 -48.0392 22.2138 -48.0392 -0.393424 GPRESSAVG: 44724000 -8.8587 8.03691 23.5201 8.56987 31.3231 -46.7876 20.7931 -47.2524 0.324197 TIMING: 44724000 CPU: 55995.6, 0.00918804/step Wall: 55995.6, 0.00918804/step, 13.4656 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44724000 1833.1631 10557.3640 6906.0305 89.7913 -81507.1190 794.6616 0.0000 0.0000 24462.5328 -36863.5757 310.8730 -61326.1085 -36689.5874 312.1318 -87.1257 -39.5894 351108.5933 8.7057 7.5962 LDB: ============= START OF LOAD BALANCING ============== 55999 LDB: ============== END OF LOAD BALANCING =============== 55999 LDB: =============== DONE WITH MIGRATION ================ 55999 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55999.4 LDB: Largest compute 3084 load 0.043679 is 13.3% of average load 0.327695 LDB: Average compute 0.011199 is 3.4% of average load 0.327695 LDB: TIME 55999.4 LOAD: AVG 0.327695 MAX 0.355356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 55999.4 LOAD: AVG 0.327695 MAX 0.355356 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 55999.4 LOAD: AVG 0.327695 MAX 0.344913 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 55999.4 LDB: =============== DONE WITH MIGRATION ================ 55999.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44724500 183.397 46.2103 49.9153 46.2103 -526.077 137.199 49.9153 137.199 76.6665 GPRESSURE: 44724500 88.0104 -122 110.964 263.408 -373.192 55.4746 -79.1708 -51.1715 79.1559 PRESSAVG: 44724500 6.39412 -3.10766 32.0561 -3.10766 18.3645 1.03843 32.0561 1.03843 28.4994 GPRESSAVG: 44724500 6.96683 -2.36431 33.0949 -2.01498 16.9536 2.99518 31.9643 1.76662 26.6395 TIMING: 44724500 CPU: 56000.2, 0.00923164/step Wall: 56000.2, 0.00923164/step, 13.5282 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44724500 1872.6379 10377.0235 6903.9175 94.3388 -81345.2849 691.9511 0.0000 0.0000 24478.9213 -36926.4948 311.0813 -61405.4162 -36740.3481 311.0619 -88.6712 -68.6752 351054.7674 17.7527 16.8533 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 34.6878 -43.6946 191.784 -43.6946 -235.847 24.3265 191.784 24.3265 -311.743 GPRESSURE: 44725000 73.0612 -41.4119 132.162 -83.1378 -168.694 26.9381 238.783 10.8469 -333.813 PRESSAVG: 44725000 10.4677 95.855 -5.8756 95.855 -12.2596 45.0974 -5.8756 45.0974 -1.86682 GPRESSAVG: 44725000 10.9094 94.0865 -7.03462 95.4333 -12.6043 44.6497 -3.77777 43.5823 -3.20096 TIMING: 44725000 CPU: 56004.8, 0.00922617/step Wall: 56004.8, 0.00922617/step, 13.5189 hours remaining, 3914.058594 MB of memory 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 1939.6625 10297.5812 6889.3940 96.3433 -81391.1289 701.5098 0.0000 0.0000 24388.4411 -37078.1969 309.9315 -61466.6380 -36891.8847 311.1676 -170.9675 -143.1487 351129.0371 -1.2196 -1.6319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44725000 PRESSURE: 44725500 89.3899 -61.3824 -63.0945 -61.3824 -65.5018 36.9724 -63.0945 36.9724 854.749 GPRESSURE: 44725500 173.664 -210.4 22.8319 96.0376 -65.996 -27.8603 -36.7872 64.2451 784.865 PRESSAVG: 44725500 16.9408 -1.98055 -21.6986 -1.98055 50.0711 59.9831 -21.6986 59.9831 12.1984 GPRESSAVG: 44725500 15.6812 -1.67715 -22.4099 -0.707093 51.324 59.7916 -22.2537 63.1788 12.0524 TIMING: 44725500 CPU: 56009.4, 0.00920584/step Wall: 56009.4, 0.00920584/step, 13.4878 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44725500 1900.9253 10498.1088 6895.3048 80.4155 -81638.9063 676.9486 0.0000 0.0000 24600.3675 -36986.8359 312.6247 -61587.2033 -36814.8175 310.2710 292.8791 297.5110 349101.2945 26.4034 26.3525 LDB: ============= START OF LOAD BALANCING ============== 56013.7 LDB: ============== END OF LOAD BALANCING =============== 56013.7 LDB: =============== DONE WITH MIGRATION ================ 56013.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56014.1 LDB: Largest compute 3083 load 0.045411 is 13.9% of average load 0.327079 LDB: Average compute 0.011193 is 3.4% of average load 0.327079 LDB: TIME 56014.1 LOAD: AVG 0.327079 MAX 0.350332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56014.1 LOAD: AVG 0.327079 MAX 0.350332 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56014.1 LOAD: AVG 0.327079 MAX 0.344749 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56014.1 LDB: =============== DONE WITH MIGRATION ================ 56014.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44726000 -94.0629 27.7332 -18.3338 27.7332 317.995 442.26 -18.3338 442.26 506.616 GPRESSURE: 44726000 9.05756 83.3884 71.6378 84.2839 345.781 374.423 56.0109 376.034 463.052 PRESSAVG: 44726000 -76.5343 -14.2554 -20.4132 -14.2554 75.1378 -9.90152 -20.4132 -9.90152 20.0032 GPRESSAVG: 44726000 -75.5195 -11.8417 -20.8713 -14.9256 73.3569 -11.4554 -20.1734 -11.8577 20.2062 TIMING: 44726000 CPU: 56014.1, 0.00921763/step Wall: 56014.1, 0.00921763/step, 13.5038 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44726000 1861.5262 10487.7686 6916.7231 94.7815 -81417.2606 773.1778 0.0000 0.0000 24765.4004 -36517.8830 314.7219 -61283.2834 -36336.1227 311.2154 243.5160 272.6304 350159.3419 6.2022 6.0145 PRESSURE: 44726500 -177.226 -14.493 70.7308 -14.493 16.3345 -86.6913 70.7308 -86.6913 -313.183 GPRESSURE: 44726500 -54.1574 -170.529 5.94252 -248.869 122.322 -112.513 158.194 29.7176 -404.03 PRESSAVG: 44726500 17.2758 43.5811 10.3562 43.5811 -20.4618 37.958 10.3562 37.958 -12.0288 GPRESSAVG: 44726500 18.4442 40.8683 10.8386 43.6242 -20.1509 37.3696 7.4902 38.4591 -11.9294 TIMING: 44726500 CPU: 56018.7, 0.00924182/step Wall: 56018.7, 0.00924182/step, 13.538 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44726500 1937.5856 10457.9038 6956.0964 74.6704 -81107.3649 523.2744 0.0000 0.0000 24418.7776 -36739.0567 310.3170 -61157.8342 -36563.3528 312.3996 -158.0249 -111.9551 350212.6088 -5.0716 -4.5454 PRESSURE: 44727000 60.1338 -36.9369 199.737 -36.9369 369.607 50.7145 199.737 50.7145 -310.609 GPRESSURE: 44727000 55.7534 137.528 195.33 164.793 441.47 62.6511 94.5199 237.729 -268.783 PRESSAVG: 44727000 14.1165 -104.386 15.2826 -104.386 57.7643 -2.80236 15.2826 -2.80236 22.1904 GPRESSAVG: 44727000 12.7725 -102.072 14.0327 -104.597 57.7104 -3.26848 15.9416 -4.01148 23.312 TIMING: 44727000 CPU: 56023.3, 0.00916665/step Wall: 56023.3, 0.00916665/step, 13.4266 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44727000 1957.0326 10337.8450 6930.2268 103.4169 -81471.4494 546.7175 0.0000 0.0000 24413.2060 -37183.0046 310.2462 -61596.2106 -37011.3090 310.2938 39.7105 76.1469 348872.0887 31.3570 31.2650 LDB: ============= START OF LOAD BALANCING ============== 56028.5 LDB: ============== END OF LOAD BALANCING =============== 56028.5 LDB: =============== DONE WITH MIGRATION ================ 56028.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56028.9 LDB: Largest compute 1084 load 0.041728 is 12.7% of average load 0.328656 LDB: Average compute 0.011234 is 3.4% of average load 0.328656 LDB: TIME 56028.9 LOAD: AVG 0.328656 MAX 0.354744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56028.9 LOAD: AVG 0.328656 MAX 0.354744 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56028.9 LOAD: AVG 0.328656 MAX 0.34629 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56028.9 LDB: =============== DONE WITH MIGRATION ================ 56028.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44727500 -127.994 -237.024 -240.068 -237.024 0.0448301 456.171 -240.068 456.171 69.9448 GPRESSURE: 44727500 -25.4886 -275.097 -300.479 -92.3538 -37.7909 475.886 -405.985 454.081 38.4155 PRESSAVG: 44727500 8.03424 -25.6496 -29.2226 -25.6496 7.6866 37.8294 -29.2226 37.8294 -14.7814 GPRESSAVG: 44727500 8.38983 -26.2884 -27.8692 -25.2063 7.14378 38.9072 -29.5854 36.4965 -14.4982 TIMING: 44727500 CPU: 56027.9, 0.00924211/step Wall: 56027.9, 0.00924211/step, 13.5358 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44727500 1871.3095 10448.9612 6886.6731 88.7686 -81530.6088 614.7416 0.0000 0.0000 24519.1151 -37101.0397 311.5921 -61620.1548 -36918.3922 310.2390 -19.3348 -8.2880 349668.5745 0.3131 0.3451 PRESSURE: 44728000 -490.071 -80.1807 259.251 -80.1807 -359.596 245.247 259.251 245.247 -34.1867 GPRESSURE: 44728000 -448.894 4.35623 171.113 -4.62079 -278.056 101.083 195.619 306.818 -5.30393 PRESSAVG: 44728000 73.9834 -58.9846 21.7299 -58.9846 -61.9292 51.4925 21.7299 51.4925 -23.2205 GPRESSAVG: 44728000 76.6613 -62.0667 23.6899 -56.7985 -60.4727 51.4343 19.8488 51.944 -23.538 TIMING: 44728000 CPU: 56032.5, 0.00921407/step Wall: 56032.5, 0.00921407/step, 13.4935 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44728000 1837.4264 10413.0384 6916.1554 90.4531 -81234.3009 439.0217 0.0000 0.0000 24400.2947 -37137.9111 310.0821 -61538.2058 -36956.2617 310.3081 -294.6177 -244.0848 350272.7703 -3.7221 -2.4498 PRESSURE: 44728500 -532.894 -94.1485 -551.631 -94.1485 159.718 -163.802 -551.631 -163.802 388.34 GPRESSURE: 44728500 -549.376 7.3939 -379.51 73.595 310.573 -111.052 -392.25 -177.23 327.162 PRESSAVG: 44728500 35.7591 6.30733 58.6283 6.30733 7.53015 -7.25514 58.6283 -7.25514 -2.51601 GPRESSAVG: 44728500 36.7361 5.58579 57.8827 7.17614 8.31837 -8.11481 57.3018 -7.4489 -3.92646 TIMING: 44728500 CPU: 56037.1, 0.0092296/step Wall: 56037.1, 0.0092296/step, 13.515 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44728500 1901.5841 10446.6367 6917.2545 96.6486 -81483.3485 702.4322 0.0000 0.0000 24269.8631 -37148.9293 308.4246 -61418.7924 -36971.2932 309.8618 5.0548 29.4529 349779.3291 13.5911 13.7094 LDB: ============= START OF LOAD BALANCING ============== 56043.2 LDB: ============== END OF LOAD BALANCING =============== 56043.2 LDB: =============== DONE WITH MIGRATION ================ 56043.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56043.6 LDB: Largest compute 3083 load 0.045956 is 14.0% of average load 0.327992 LDB: Average compute 0.011215 is 3.4% of average load 0.327992 LDB: TIME 56043.6 LOAD: AVG 0.327992 MAX 0.355457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56043.6 LOAD: AVG 0.327992 MAX 0.355457 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56043.6 LOAD: AVG 0.327992 MAX 0.345659 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56043.6 LDB: =============== DONE WITH MIGRATION ================ 56043.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44729000 -155.358 -18.3145 -356.512 -18.3145 -409.846 -43.3037 -356.512 -43.3037 -238.715 GPRESSURE: 44729000 -104.397 -168.986 -214.087 -58.1339 -422.266 -59.3013 -19.2214 -222.005 -257.5 PRESSAVG: 44729000 1.62275 -34.9517 -22.9137 -34.9517 -27.1295 -6.96568 -22.9137 -6.96568 18.7125 GPRESSAVG: 44729000 1.01334 -34.1096 -23.033 -35.8404 -26.6238 -8.58207 -24.1765 -6.47375 17.314 TIMING: 44729000 CPU: 56041.7, 0.00921471/step Wall: 56041.7, 0.00921471/step, 13.4919 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44729000 1940.5953 10592.9005 6913.1010 99.5014 -81492.0660 601.7780 0.0000 0.0000 24351.4255 -36992.7642 309.4611 -61344.1897 -36813.7200 310.3798 -267.9726 -261.3877 350173.4213 -2.2648 -2.7655 PRESSURE: 44729500 127.554 308.937 62.1407 308.937 118.265 -285.914 62.1407 -285.914 242.123 GPRESSURE: 44729500 208.471 113.622 25.1517 395.707 264.792 -201.46 272.674 -272.787 135.58 PRESSAVG: 44729500 -46.1844 -16.237 39.4724 -16.237 16.5407 40.2726 39.4724 40.2726 14.0991 GPRESSAVG: 44729500 -45.6172 -15.3831 37.6062 -16.8538 17.6223 40.0937 41.0177 39.6448 13.6147 TIMING: 44729500 CPU: 56046.3, 0.0092008/step Wall: 56046.3, 0.0092008/step, 13.4702 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44729500 1984.4778 10369.6761 6942.5240 106.4597 -81655.0709 593.8846 0.0000 0.0000 24407.8014 -37250.2473 310.1775 -61658.0487 -37070.0959 311.1652 162.6473 202.9475 349738.2751 -5.1815 -4.7934 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 -69.8805 -232.654 -189.622 -232.654 171.152 124.578 -189.622 124.578 -33.8854 GPRESSURE: 44730000 -104.119 -190.929 -352.667 -78.7452 124.027 5.27295 -168.359 174.31 0.460259 PRESSAVG: 44730000 30.1574 18.6058 -31.4766 18.6058 -66.7578 14.3746 -31.4766 14.3746 -14.9972 GPRESSAVG: 44730000 31.6531 19.3817 -30.5428 19.0785 -68.0114 14.8433 -32.0835 13.9713 -13.34 TIMING: 44730000 CPU: 56050.9, 0.00921622/step Wall: 56050.9, 0.00921622/step, 13.4915 hours remaining, 3914.058594 MB of memory 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 1927.0580 10448.5048 6905.9624 86.9974 -81570.5086 630.8979 0.0000 0.0000 24400.2639 -37170.8243 310.0817 -61571.0882 -36987.7362 309.9857 22.4622 6.7893 350577.6630 -17.1992 -16.5661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44730000 PRESSURE: 44730500 107.894 109.003 189.844 109.003 -469.325 368.164 189.844 368.164 -30.2049 GPRESSURE: 44730500 234.447 -4.58165 266.5 -122.951 -474.659 380.749 191.868 345.14 -108.35 PRESSAVG: 44730500 -2.76557 0.153667 -9.39815 0.153667 -45.3624 -10.2176 -9.39815 -10.2176 2.4704 GPRESSAVG: 44730500 -2.87537 0.817208 -9.23281 -0.0546455 -46.1252 -8.32932 -9.56757 -12.0628 2.66315 TIMING: 44730500 CPU: 56055.6, 0.00935475/step Wall: 56055.6, 0.00935475/step, 13.693 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44730500 1937.8463 10427.3260 6939.3308 85.6318 -81639.9061 567.2595 0.0000 0.0000 24515.3564 -37167.1553 311.5443 -61682.5117 -36991.1432 309.4841 -130.5453 -116.1874 348485.9988 -15.2192 -15.4458 LDB: ============= START OF LOAD BALANCING ============== 56058.1 LDB: ============== END OF LOAD BALANCING =============== 56058.1 LDB: =============== DONE WITH MIGRATION ================ 56058.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56058.4 LDB: Largest compute 3083 load 0.043874 is 13.3% of average load 0.328666 LDB: Average compute 0.011268 is 3.4% of average load 0.328666 LDB: TIME 56058.4 LOAD: AVG 0.328666 MAX 0.358788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56058.4 LOAD: AVG 0.328666 MAX 0.358788 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56058.4 LOAD: AVG 0.328666 MAX 0.345691 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56058.4 LDB: =============== DONE WITH MIGRATION ================ 56058.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44731000 164.767 -190.485 430.882 -190.485 2.24546 -301.747 430.882 -301.747 -261.614 GPRESSURE: 44731000 157.823 -183.064 273.198 -41.4375 -2.86239 -293.99 470.027 -252.022 -181.236 PRESSAVG: 44731000 34.7757 -20.2899 15.6862 -20.2899 -56.5912 -73.7006 15.6862 -73.7006 -11.746 GPRESSAVG: 44731000 33.4165 -21.7297 14.74 -18.8 -57.7689 -74.7826 14.5224 -73.7588 -11.2999 TIMING: 44731000 CPU: 56060.2, 0.00924479/step Wall: 56060.2, 0.00924479/step, 13.5308 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44731000 1936.6659 10511.2932 6876.9581 88.2620 -81574.6529 657.3772 0.0000 0.0000 24284.6736 -37219.4230 308.6128 -61504.0965 -37051.6591 310.3478 -31.5338 -8.7583 348802.9292 -11.1871 -11.8841 PRESSURE: 44731500 164.88 214.449 -275.124 214.449 35.7472 -374.588 -275.124 -374.588 169.077 GPRESSURE: 44731500 76.8882 255.331 -350.419 168.435 95.8338 -442.915 -246.877 -441.828 333.936 PRESSAVG: 44731500 -12.8876 -25.7507 57.0755 -25.7507 3.83431 -17.1173 57.0755 -17.1173 28.4067 GPRESSAVG: 44731500 -12.4823 -25.2862 57.2061 -27.0001 1.96671 -18.1183 58.0692 -14.6441 28.8917 TIMING: 44731500 CPU: 56064.8, 0.00924895/step Wall: 56064.8, 0.00924895/step, 13.5356 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44731500 1906.2906 10540.7863 6907.8625 73.8602 -81545.1585 613.6768 0.0000 0.0000 24437.7982 -37064.8839 310.5587 -61502.6821 -36891.2943 309.4343 123.2347 168.8859 350932.1410 6.4511 6.1254 PRESSURE: 44732000 318.294 -46.8766 173.08 -46.8766 -183.676 119.057 173.08 119.057 296.254 GPRESSURE: 44732000 416.881 -160.42 61.4576 -196.843 -138.74 84.7442 65.5711 159.964 208.775 PRESSAVG: 44732000 -21.0537 3.05497 -5.89983 3.05497 56.3492 -4.8972 -5.89983 -4.8972 26.2061 GPRESSAVG: 44732000 -18.945 4.24771 -5.90596 3.14489 55.7038 -5.6349 -5.11149 -5.70221 24.1345 TIMING: 44732000 CPU: 56069.5, 0.00928228/step Wall: 56069.5, 0.00928228/step, 13.5831 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44732000 1924.1065 10438.8420 6909.7439 88.0125 -81828.4640 821.5206 0.0000 0.0000 24532.6008 -37113.6376 311.7635 -61646.2384 -36946.3905 310.1489 143.6243 162.3054 349054.4197 20.5005 20.2978 LDB: ============= START OF LOAD BALANCING ============== 56072.9 LDB: ============== END OF LOAD BALANCING =============== 56072.9 LDB: =============== DONE WITH MIGRATION ================ 56072.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56073.2 LDB: Largest compute 3083 load 0.043007 is 13.1% of average load 0.328338 LDB: Average compute 0.011234 is 3.4% of average load 0.328338 LDB: TIME 56073.2 LOAD: AVG 0.328338 MAX 0.354526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56073.2 LOAD: AVG 0.328338 MAX 0.354526 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56073.3 LOAD: AVG 0.328338 MAX 0.345742 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56073.3 LDB: =============== DONE WITH MIGRATION ================ 56073.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44732500 -213.62 -231.781 189.629 -231.781 -64.116 -463.598 189.629 -463.598 -474.129 GPRESSURE: 44732500 -115.117 -292.364 161.963 -206.31 -140.081 -387.535 157.478 -370.543 -426.96 PRESSAVG: 44732500 -34.9628 -0.920932 33.9401 -0.920932 48.9165 7.93065 33.9401 7.93065 10.1531 GPRESSAVG: 44732500 -33.484 -1.48727 34.2094 1.23549 48.2527 7.50312 33.5593 9.45635 9.59012 TIMING: 44732500 CPU: 56074.1, 0.00928051/step Wall: 56074.1, 0.00928051/step, 13.5792 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44732500 1898.3609 10411.2518 6898.6284 97.0944 -81305.6421 465.1720 0.0000 0.0000 24576.1190 -36959.0156 312.3165 -61535.1346 -36778.5602 310.6538 -250.6217 -227.3861 350133.3802 8.0356 8.1196 PRESSURE: 44733000 -34.577 97.5494 -215.765 97.5494 -121.232 65.99 -215.765 65.99 -209.454 GPRESSURE: 44733000 74.9843 126.25 -133.58 -30.2213 -73.345 57.222 -86.3793 12.0324 -278.388 PRESSAVG: 44733000 -58.1158 -23.5291 -32.7484 -23.5291 47.6651 45.8933 -32.7484 45.8933 41.8057 GPRESSAVG: 44733000 -57.0765 -24.2953 -31.6207 -21.7537 47.1088 45.1029 -32.8651 45.451 41.9046 TIMING: 44733000 CPU: 56078.7, 0.00921768/step Wall: 56078.7, 0.00921768/step, 13.486 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44733000 1949.1295 10349.8496 6883.5351 88.5795 -81524.8813 748.6415 0.0000 0.0000 24420.4837 -37084.6624 310.3387 -61505.1461 -36912.8742 310.8581 -121.7544 -92.2494 348962.3389 10.4516 10.6456 PRESSURE: 44733500 117.596 316.284 165.178 316.284 -456.942 -6.00643 165.178 -6.00643 131.508 GPRESSURE: 44733500 26.4982 262.572 124.99 328.484 -319.699 -277.762 203.821 -150.566 184.413 PRESSAVG: 44733500 -15.5926 -3.40754 6.43989 -3.40754 66.346 -40.7826 6.43989 -40.7826 -3.62279 GPRESSAVG: 44733500 -15.5288 -5.12428 5.90017 -3.97212 66.7143 -41.1402 7.30854 -40.6765 -4.13104 TIMING: 44733500 CPU: 56083.3, 0.00918154/step Wall: 56083.3, 0.00918154/step, 13.4318 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44733500 1846.2530 10535.5251 6914.7973 90.2561 -81594.0471 594.4309 0.0000 0.0000 24398.1727 -37214.6119 310.0552 -61612.7846 -37032.1631 310.0655 -69.2796 -36.2625 349923.6130 15.7102 15.6848 LDB: ============= START OF LOAD BALANCING ============== 56087.6 LDB: ============== END OF LOAD BALANCING =============== 56087.6 LDB: =============== DONE WITH MIGRATION ================ 56087.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56088 LDB: Largest compute 238 load 0.040130 is 12.3% of average load 0.327581 LDB: Average compute 0.011210 is 3.4% of average load 0.327581 LDB: TIME 56088 LOAD: AVG 0.327581 MAX 0.349806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56088 LOAD: AVG 0.327581 MAX 0.349806 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56088 LOAD: AVG 0.327581 MAX 0.345267 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56088 LDB: =============== DONE WITH MIGRATION ================ 56088 Info: useSync: 1 useProxySync: 0 PRESSURE: 44734000 560.215 74.7003 -117.426 74.7003 314.408 -54.542 -117.426 -54.542 121.82 GPRESSURE: 44734000 562.734 -15.5101 -212.642 155.285 392.363 -17.5239 -9.75321 -134.228 42.6712 PRESSAVG: 44734000 -33.8871 3.46787 2.87511 3.46787 36.5669 -20.5581 2.87511 -20.5581 -34.3471 GPRESSAVG: 44734000 -33.5103 3.58985 4.57936 3.6195 37.0123 -21.4399 3.48655 -21.9281 -34.4288 TIMING: 44734000 CPU: 56087.9, 0.00924653/step Wall: 56087.9, 0.00924653/step, 13.5256 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44734000 1935.8296 10499.2758 6869.6493 78.5579 -81620.9630 765.2508 0.0000 0.0000 24447.3052 -37025.0945 310.6795 -61472.3997 -36855.5821 310.5532 332.1475 332.5893 349278.5839 -10.5558 -10.3089 PRESSURE: 44734500 156.743 121.52 46.3672 121.52 616.969 -55.1635 46.3672 -55.1635 102.716 GPRESSURE: 44734500 153.156 163.494 34.8722 64.6109 570.672 -83.7194 78.5858 -73.7368 203.004 PRESSAVG: 44734500 -5.33779 -35.5658 55.1863 -35.5658 -7.39359 -23.0533 55.1863 -23.0533 -8.21505 GPRESSAVG: 44734500 -4.64862 -34.6281 54.6559 -35.4335 -8.79497 -23.2429 54.9739 -23.5613 -7.95132 TIMING: 44734500 CPU: 56092.5, 0.00919737/step Wall: 56092.5, 0.00919737/step, 13.4524 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44734500 1897.4047 10499.5931 6878.3403 82.8343 -81449.8870 679.9814 0.0000 0.0000 24530.7208 -36881.0124 311.7396 -61411.7333 -36698.2108 310.7241 292.1430 308.9441 350236.9425 -6.9821 -7.1316 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 -445.084 -37.8888 -280.53 -37.8888 -64.0065 331.777 -280.53 331.777 -450.728 GPRESSURE: 44735000 -402.123 26.6186 -142.737 265.121 -78.5228 204.575 -354.451 355.996 -456.309 PRESSAVG: 44735000 -32.4944 -9.95588 -49.2605 -9.95588 35.4856 -56.1089 -49.2605 -56.1089 7.2399 GPRESSAVG: 44735000 -31.6858 -10.5585 -50.6997 -8.34898 36.494 -56.9223 -49.2504 -55.7178 6.12979 TIMING: 44735000 CPU: 56097.1, 0.00921073/step Wall: 56097.1, 0.00921073/step, 13.4707 hours remaining, 3914.058594 MB of memory 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 1926.3047 10265.4545 6878.8028 78.6593 -81227.6944 535.0636 0.0000 0.0000 24464.2259 -37079.1836 310.8946 -61543.4095 -36894.3241 310.0598 -319.9396 -312.3182 351721.7654 3.4104 3.6460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44735000 LDB: ============= START OF LOAD BALANCING ============== 56102.4 LDB: ============== END OF LOAD BALANCING =============== 56102.4 LDB: =============== DONE WITH MIGRATION ================ 56102.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56102.7 LDB: Largest compute 1084 load 0.042659 is 13.0% of average load 0.327499 LDB: Average compute 0.011190 is 3.4% of average load 0.327499 LDB: TIME 56102.7 LOAD: AVG 0.327499 MAX 0.355359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56102.7 LOAD: AVG 0.327499 MAX 0.355359 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56102.7 LOAD: AVG 0.327499 MAX 0.345111 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56102.7 LDB: =============== DONE WITH MIGRATION ================ 56102.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44735500 -48.445 -26.1544 -299.009 -26.1544 -117.347 371.632 -299.009 371.632 434.058 GPRESSURE: 44735500 -130.726 74.2675 -148.938 51.427 109.348 326.049 -263.383 268.195 361.139 PRESSAVG: 44735500 -22.4349 -3.02983 -17.5188 -3.02983 12.7582 -11.5649 -17.5188 -11.5649 -27.6953 GPRESSAVG: 44735500 -23.3063 -3.2487 -15.809 -3.0369 12.8218 -11.2284 -17.542 -11.717 -26.0532 TIMING: 44735500 CPU: 56101.8, 0.00923017/step Wall: 56101.8, 0.00923017/step, 13.4978 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44735500 1901.0608 10471.4106 6888.9317 76.6118 -81455.5652 625.3888 0.0000 0.0000 24493.3238 -36998.8377 311.2643 -61492.1615 -36816.9926 309.9285 89.4220 113.2537 350328.7229 -12.4573 -12.1793 PRESSURE: 44736000 26.6084 -177.949 -95.4817 -177.949 -269.775 -205.252 -95.4817 -205.252 -158.932 GPRESSURE: 44736000 -7.83342 -38.6078 -131.956 -7.15138 -262.091 -309.51 -351.512 -220.895 -119.444 PRESSAVG: 44736000 19.4158 -28.356 -44.4036 -28.356 7.81824 4.63331 -44.4036 4.63331 -1.55546 GPRESSAVG: 44736000 19.5347 -26.5125 -45.6318 -29.299 9.06916 3.67323 -45.7205 3.97532 -1.61453 TIMING: 44736000 CPU: 56106.4, 0.00922279/step Wall: 56106.4, 0.00922279/step, 13.4858 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44736000 1909.6892 10495.6385 6874.9933 85.4971 -81141.4230 578.5522 0.0000 0.0000 24330.9832 -36866.0694 309.2013 -61197.0526 -36693.7820 310.3470 -134.0330 -129.7895 351976.5963 8.5595 8.9964 PRESSURE: 44736500 -202.451 -236.854 58.2799 -236.854 -300.149 34.0695 58.2799 34.0695 -98.6299 GPRESSURE: 44736500 -273.036 -230.047 229.868 -160.914 -251.208 -1.45028 39.3254 13.2935 -19.9125 PRESSAVG: 44736500 -9.4494 55.9077 30.1179 55.9077 -0.903969 9.3055 30.1179 9.3055 -0.177291 GPRESSAVG: 44736500 -8.38705 55.2995 29.9128 55.8674 -1.99158 9.01469 31.2017 9.22294 -1.92141 TIMING: 44736500 CPU: 56111, 0.00925238/step Wall: 56111, 0.00925238/step, 13.5278 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44736500 1950.6203 10443.7124 6852.2178 99.1541 -81099.0821 417.6593 0.0000 0.0000 24404.2854 -36931.4326 310.1328 -61335.7181 -36752.1337 310.5971 -200.4100 -181.3853 349977.2117 -3.5102 -4.1000 LDB: ============= START OF LOAD BALANCING ============== 56117.2 LDB: ============== END OF LOAD BALANCING =============== 56117.2 LDB: =============== DONE WITH MIGRATION ================ 56117.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56117.5 LDB: Largest compute 590 load 0.044739 is 13.7% of average load 0.327685 LDB: Average compute 0.011241 is 3.4% of average load 0.327685 LDB: TIME 56117.5 LOAD: AVG 0.327685 MAX 0.355386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56117.5 LOAD: AVG 0.327685 MAX 0.355386 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56117.5 LOAD: AVG 0.327685 MAX 0.345417 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56117.5 LDB: =============== DONE WITH MIGRATION ================ 56117.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44737000 -66.1446 97.1654 56.6965 97.1654 285.957 106.682 56.6965 106.682 -200.265 GPRESSURE: 44737000 -11.9706 -94.9244 48.1176 176.575 408.519 179.269 100.272 146.055 -336.667 PRESSAVG: 44737000 4.68802 13.807 -47.3228 13.807 -5.59556 -20.0558 -47.3228 -20.0558 -5.73318 GPRESSAVG: 44737000 4.73493 13.468 -47.3721 13.0544 -6.45307 -17.3043 -48.5302 -18.433 -6.96832 TIMING: 44737000 CPU: 56115.6, 0.00928132/step Wall: 56115.6, 0.00928133/step, 13.5688 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44737000 1956.5541 10494.9288 6895.0375 94.5609 -81084.5493 451.3605 0.0000 0.0000 24496.7691 -36695.3383 311.3081 -61192.1074 -36526.0382 310.9053 6.5156 19.9606 349186.4529 -2.2136 -2.8955 PRESSURE: 44737500 359.559 -175.317 -162.718 -175.317 -147.443 100.455 -162.718 100.455 -154.566 GPRESSURE: 44737500 277.991 -171.879 -345.272 -105.394 -148.646 148.965 -32.4519 -88.3199 -68.8006 PRESSAVG: 44737500 -44.0437 -5.15575 4.32511 -5.15575 27.9079 -10.954 4.32511 -10.954 16.2311 GPRESSAVG: 44737500 -43.2336 -6.06178 3.79928 -5.69224 28.6703 -11.549 5.08206 -9.73813 15.9933 TIMING: 44737500 CPU: 56120.3, 0.00922216/step Wall: 56120.3, 0.00922216/step, 13.481 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44737500 1852.4428 10344.9903 6898.5971 78.8398 -81317.2567 586.3763 0.0000 0.0000 24579.6955 -36976.3148 312.3620 -61556.0103 -36794.9507 310.9176 19.1832 20.1814 349871.5917 0.0318 0.4767 PRESSURE: 44738000 -112.518 291.916 172.944 291.916 -268.396 -209.803 172.944 -209.803 -324.19 GPRESSURE: 44738000 -29.2862 140.589 103.633 169.644 -294.21 -233.719 71.942 -113.308 -318.186 PRESSAVG: 44738000 -34.1938 1.12652 -0.709506 1.12652 52.7387 27.6365 -0.709506 27.6365 -8.40054 GPRESSAVG: 44738000 -34.3995 0.822748 -1.60876 3.00789 51.3172 29.3893 0.345006 28.9894 -8.71355 TIMING: 44738000 CPU: 56124.9, 0.00924989/step Wall: 56124.9, 0.00924989/step, 13.5203 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44738000 1904.1535 10460.8136 6867.4952 83.1196 -81014.0933 392.8925 0.0000 0.0000 24416.0358 -36889.5832 310.2822 -61305.6190 -36707.7049 311.1066 -235.0345 -213.8939 350386.2584 3.3815 2.7347 PRESSURE: 44738500 381.827 477.154 -73.8543 477.154 9.30353 -93.9908 -73.8543 -93.9908 -261.149 GPRESSURE: 44738500 326.339 464.47 1.60657 500.728 86.7381 -99.8739 -97.0408 -201.181 -239.711 PRESSAVG: 44738500 -53.9142 -30.5591 24.4526 -30.5591 73.5849 -35.7096 24.4526 -35.7096 28.0602 GPRESSAVG: 44738500 -56.5151 -29.4405 24.6261 -31.7117 74.5554 -36.0966 22.8149 -36.7973 29.8911 TIMING: 44738500 CPU: 56129.5, 0.00925746/step Wall: 56129.5, 0.00925746/step, 13.53 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44738500 1935.5820 10495.4074 6905.5871 89.8655 -81269.4520 498.9743 0.0000 0.0000 24481.8168 -36862.2190 311.1181 -61344.0357 -36679.0630 311.4727 43.3271 57.7886 351081.5050 15.9103 15.9772 LDB: ============= START OF LOAD BALANCING ============== 56132 LDB: ============== END OF LOAD BALANCING =============== 56132 LDB: =============== DONE WITH MIGRATION ================ 56132 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56132.3 LDB: Largest compute 454 load 0.042541 is 13.0% of average load 0.326561 LDB: Average compute 0.011167 is 3.4% of average load 0.326561 LDB: TIME 56132.3 LOAD: AVG 0.326561 MAX 0.349954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56132.3 LOAD: AVG 0.326561 MAX 0.349954 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56132.3 LOAD: AVG 0.326561 MAX 0.34384 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56132.3 LDB: =============== DONE WITH MIGRATION ================ 56132.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44739000 -701.114 51.5707 -48.5206 51.5707 150.631 420.52 -48.5206 420.52 122.231 GPRESSURE: 44739000 -710.471 16.2084 -18.9404 27.8985 143.395 484.187 -51.0158 315.507 232.24 PRESSAVG: 44739000 -104.419 -43.9554 -55.5084 -43.9554 41.3607 -47.0749 -55.5084 -47.0749 -13.7263 GPRESSAVG: 44739000 -103.375 -45.9982 -54.5854 -44.7264 42.0838 -46.3142 -56.2764 -49.5777 -16.6455 TIMING: 44739000 CPU: 56134.1, 0.00919851/step Wall: 56134.1, 0.00919851/step, 13.4426 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44739000 1838.6896 10465.4005 6878.2648 93.6196 -81331.7416 480.8703 0.0000 0.0000 24674.7145 -36900.1824 313.5695 -61574.8969 -36718.7153 311.2492 -142.7507 -111.6121 350207.2449 -25.5948 -25.9789 PRESSURE: 44739500 194.701 0.331023 236.138 0.331023 -459.509 151.494 236.138 151.494 -76.5831 GPRESSURE: 44739500 182.848 -0.395011 208.503 115.378 -375.741 231.244 369.695 117.949 -104.597 PRESSAVG: 44739500 -67.4778 -62.8438 -4.05936 -62.8438 61.5633 -17.8778 -4.05936 -17.8778 -3.348 GPRESSAVG: 44739500 -66.7278 -61.7004 -4.80672 -64.7391 61.3471 -17.3487 -3.89112 -17.9661 -3.48091 TIMING: 44739500 CPU: 56138.7, 0.00921246/step Wall: 56138.7, 0.00921246/step, 13.4617 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44739500 1905.6323 10485.1186 6871.4730 73.4932 -81693.4444 695.2331 0.0000 0.0000 24605.7192 -37056.7751 312.6927 -61662.4943 -36882.7878 310.9227 -113.7972 -99.1634 348950.1485 -3.0875 -2.9538 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 650.434 -77.7649 -232.56 -77.7649 241.207 150.928 -232.56 150.928 405.441 GPRESSURE: 44740000 516.483 -78.3645 -167.241 -230.744 343.916 192.573 -180.205 155.111 498.544 PRESSAVG: 44740000 -74.6162 42.7604 -50.2713 42.7604 31.9622 14.9694 -50.2713 14.9694 -20.29 GPRESSAVG: 44740000 -76.2664 42.4849 -49.6116 44.5885 31.907 14.8396 -50.7577 16.6793 -20.2397 TIMING: 44740000 CPU: 56143.3, 0.00926742/step Wall: 56143.3, 0.00926742/step, 13.5407 hours remaining, 3914.058594 MB of memory 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 1890.5344 10474.0215 6923.0084 92.4470 -81491.9741 693.6027 0.0000 0.0000 24447.9727 -36970.3875 310.6880 -61418.3601 -36790.1676 311.0562 432.3606 452.9809 349193.9903 -20.9814 -21.5331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44740000 LDB: ============= START OF LOAD BALANCING ============== 56146.7 LDB: ============== END OF LOAD BALANCING =============== 56146.7 LDB: =============== DONE WITH MIGRATION ================ 56146.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56147.1 LDB: Largest compute 454 load 0.043123 is 13.1% of average load 0.329511 LDB: Average compute 0.011262 is 3.4% of average load 0.329511 LDB: TIME 56147.1 LOAD: AVG 0.329511 MAX 0.354058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56147.1 LOAD: AVG 0.329511 MAX 0.354058 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56147.1 LOAD: AVG 0.329511 MAX 0.347422 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56147.1 LDB: =============== DONE WITH MIGRATION ================ 56147.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44740500 -631.312 496.927 -42.9686 496.927 -445.421 -51.3261 -42.9686 -51.3261 -275.601 GPRESSURE: 44740500 -621.279 342.779 -10.9747 466.461 -292.142 -186.533 -135.975 -53.1216 -413.582 PRESSAVG: 44740500 -31.9308 40.5187 -7.41253 40.5187 69.7208 -9.16601 -7.41253 -9.16601 -18.1283 GPRESSAVG: 44740500 -30.6038 40.5324 -7.47249 40.2699 70.5013 -8.82021 -6.65228 -9.47632 -18.511 TIMING: 44740500 CPU: 56148, 0.00930117/step Wall: 56148, 0.00930117/step, 13.5888 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44740500 1945.0526 10376.6608 6915.3513 98.6378 -81388.3607 510.7730 0.0000 0.0000 24558.3511 -36983.5341 312.0907 -61541.8852 -36807.1682 310.8431 -450.7776 -442.3342 349539.6949 6.5539 7.1288 PRESSURE: 44741000 75.0195 -19.7294 -216 -19.7294 -229.382 157.502 -216 157.502 -69.1078 GPRESSURE: 44741000 -18.5558 96.9662 -336.448 79.7373 -115.268 148.247 -118.977 -24.1019 -35.3796 PRESSAVG: 44741000 -45.959 5.68103 -31.5731 5.68103 100.198 -17.8655 -31.5731 -17.8655 -13.2639 GPRESSAVG: 44741000 -46.5576 5.9669 -32.0487 5.20486 99.8507 -19.2726 -31.1413 -18.7414 -12.6829 TIMING: 44741000 CPU: 56152.6, 0.00925185/step Wall: 56152.6, 0.00925185/step, 13.5154 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44741000 1956.3409 10276.2322 6884.4373 103.3699 -81420.9727 418.2643 0.0000 0.0000 24529.8684 -37252.4598 311.7288 -61782.3282 -37067.9567 310.4012 -74.4901 -56.4011 348657.7121 13.6583 13.5368 PRESSURE: 44741500 -22.0874 237.907 204.018 237.907 326.779 -159.24 204.018 -159.24 -251.137 GPRESSURE: 44741500 27.4987 -9.71903 157.924 150.213 342.288 -108.214 180.957 -327.115 -249.475 PRESSAVG: 44741500 16.5192 56.9711 -52.8887 56.9711 11.3724 -35.5468 -52.8887 -35.5468 0.183419 GPRESSAVG: 44741500 15.5675 60.0166 -52.7791 56.2427 10.837 -33.2676 -53.1834 -33.8146 1.07987 TIMING: 44741500 CPU: 56157.2, 0.00923407/step Wall: 56157.2, 0.00923407/step, 13.4881 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44741500 1887.7691 10495.0332 6861.2447 86.6723 -81187.9492 445.7626 0.0000 0.0000 24455.7523 -36955.7150 310.7869 -61411.4673 -36776.8578 310.3796 17.8514 40.1040 349395.7434 9.3583 9.1615 LDB: ============= START OF LOAD BALANCING ============== 56161.5 LDB: ============== END OF LOAD BALANCING =============== 56161.5 LDB: =============== DONE WITH MIGRATION ================ 56161.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56161.9 LDB: Largest compute 3083 load 0.046586 is 14.2% of average load 0.327234 LDB: Average compute 0.011229 is 3.4% of average load 0.327234 LDB: TIME 56161.9 LOAD: AVG 0.327234 MAX 0.354797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56161.9 LOAD: AVG 0.327234 MAX 0.354797 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56161.9 LOAD: AVG 0.327234 MAX 0.344421 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56161.9 LDB: =============== DONE WITH MIGRATION ================ 56161.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44742000 -21.5152 193.832 207.65 193.832 -157.062 -190.385 207.65 -190.385 50.5191 GPRESSURE: 44742000 48.7971 312.885 255.789 302.674 -59.0705 -327.914 -110.147 83.4738 -72.592 PRESSAVG: 44742000 -60.1289 38.3714 -15.113 38.3714 51.2376 6.34458 -15.113 6.34458 -10.0795 GPRESSAVG: 44742000 -60.6164 38.8779 -13.9999 40.502 48.6652 3.98816 -13.4733 5.16861 -11.2148 TIMING: 44742000 CPU: 56161.8, 0.00921706/step Wall: 56161.8, 0.00921706/step, 13.462 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44742000 1941.5477 10251.0793 6938.5654 98.6761 -81108.3799 556.1678 0.0000 0.0000 24286.8029 -37035.5407 308.6399 -61322.3436 -36860.9188 310.2219 -42.6862 -27.6218 350890.8096 -6.3236 -7.7220 PRESSURE: 44742500 -183.705 189.636 -132.873 189.636 -793.141 -25.5952 -132.873 -25.5952 71.5547 GPRESSURE: 44742500 -169.205 202.684 -221.967 114.219 -700.212 174.119 -171.937 -244.87 6.36853 PRESSAVG: 44742500 -42.8926 45.6481 36.8543 45.6481 92.2885 -6.76805 36.8543 -6.76805 14.691 GPRESSAVG: 44742500 -44.7131 46.4346 39.3366 45.3551 93.8451 -4.25682 37.3739 -8.43051 15.8527 TIMING: 44742500 CPU: 56166.5, 0.00922654/step Wall: 56166.5, 0.00922654/step, 13.4746 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44742500 1914.2419 10369.6137 6839.6324 98.8164 -81604.6725 659.7406 0.0000 0.0000 24495.7794 -37226.8482 311.2956 -61722.6275 -37042.8662 309.7421 -301.7638 -287.6827 350634.3871 21.3623 21.6616 PRESSURE: 44743000 117.912 18.7862 -193.731 18.7862 -94.6288 -240.085 -193.731 -240.085 114.932 GPRESSURE: 44743000 229.502 -16.9098 -71.5564 66.4782 -166.384 -194.489 -303.279 60.6893 102.98 PRESSAVG: 44743000 -4.20155 -18.7549 -77.6014 -18.7549 -9.18659 -13.2108 -77.6014 -13.2108 -18.7972 GPRESSAVG: 44743000 -3.93779 -17.3806 -78.1119 -19.9937 -9.20966 -12.7941 -77.1013 -12.0558 -20.9388 TIMING: 44743000 CPU: 56171.1, 0.00925615/step Wall: 56171.1, 0.00925615/step, 13.5166 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44743000 1950.2209 10313.2681 6871.7952 102.9653 -81264.4821 437.8574 0.0000 0.0000 24307.7069 -37280.6683 308.9055 -61588.3752 -37111.7586 309.1800 46.0718 55.3662 349686.4538 -10.7285 -11.3621 LDB: ============= START OF LOAD BALANCING ============== 56176.3 LDB: ============== END OF LOAD BALANCING =============== 56176.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56176.3 LDB: ============= START OF LOAD BALANCING ============== 56176.7 LDB: Largest compute 1084 load 0.040746 is 12.4% of average load 0.328333 LDB: Average compute 0.011213 is 3.4% of average load 0.328333 LDB: TIME 56176.7 LOAD: AVG 0.328333 MAX 0.355563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56176.7 LOAD: AVG 0.328333 MAX 0.355563 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56176.7 LOAD: AVG 0.328333 MAX 0.345508 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56176.7 LDB: =============== DONE WITH MIGRATION ================ 56176.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44743500 -61.5481 -48.3364 21.4862 -48.3364 341.301 -367.061 21.4862 -367.061 -836.02 GPRESSURE: 44743500 58.7344 -134.277 134.433 -98.6178 209.167 -467.978 104.551 -169.501 -778.856 PRESSAVG: 44743500 -29.1527 -54.0678 3.33572 -54.0678 3.56366 -32.8983 3.33572 -32.8983 6.2629 GPRESSAVG: 44743500 -29.1563 -54.9069 3.32792 -52.0263 3.89853 -33.8729 3.44344 -34.2697 8.38454 TIMING: 44743500 CPU: 56175.7, 0.00924658/step Wall: 56175.7, 0.00924658/step, 13.5013 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44743500 1937.7707 10392.6562 6914.3120 86.0315 -81505.7846 517.5236 0.0000 0.0000 24125.4346 -37532.0561 306.5892 -61657.4907 -37354.7850 308.2288 -185.4222 -170.3183 349792.0572 -6.4421 -5.6244 PRESSURE: 44744000 -149.718 -8.01567 -323.441 -8.01567 55.8743 166.965 -323.441 166.965 664.017 GPRESSURE: 44744000 -64.6694 -8.9855 -407.572 45.1116 160.419 245.345 -284.503 95.9104 600.361 PRESSAVG: 44744000 -63.4075 4.4483 -21.03 4.4483 42.7855 55.2488 -21.03 55.2488 -11.2339 GPRESSAVG: 44744000 -62.0685 4.06124 -21.5039 6.33794 42.6005 55.013 -19.2312 55.7151 -10.4237 TIMING: 44744000 CPU: 56180.4, 0.00930908/step Wall: 56180.4, 0.00930908/step, 13.5913 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44744000 1916.3033 10431.5368 6924.9971 87.6711 -81826.4377 807.4665 0.0000 0.0000 24472.9823 -37185.4805 311.0058 -61658.4628 -37012.1381 309.2157 190.0575 232.0370 348560.0986 -10.6186 -9.9639 PRESSURE: 44744500 -330.567 287.355 -422.902 287.355 -266.525 371.822 -422.902 371.822 -726.87 GPRESSURE: 44744500 -443.694 286.677 -353.943 73.2047 -223.834 294.402 -380.735 337.829 -616.299 PRESSAVG: 44744500 11.9861 -6.50019 -15.7062 -6.50019 39.2863 -8.87191 -15.7062 -8.87191 26.7729 GPRESSAVG: 44744500 8.73422 -6.6497 -14.3805 -7.90155 40.7623 -9.45576 -17.0717 -10.0305 25.8928 TIMING: 44744500 CPU: 56185, 0.0092751/step Wall: 56185, 0.0092751/step, 13.5404 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44744500 1900.0136 10410.4184 6903.8252 93.4481 -81338.5951 433.8198 0.0000 0.0000 24457.7551 -37139.3150 310.8123 -61597.0700 -36958.8096 309.7439 -441.3205 -427.9426 349263.6723 26.0151 25.1298 LDB: ============= START OF LOAD BALANCING ============== 56191.2 LDB: ============== END OF LOAD BALANCING =============== 56191.2 LDB: =============== DONE WITH MIGRATION ================ 56191.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56191.5 LDB: Largest compute 3084 load 0.042114 is 12.9% of average load 0.327452 LDB: Average compute 0.011237 is 3.4% of average load 0.327452 LDB: TIME 56191.5 LOAD: AVG 0.327452 MAX 0.361052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56191.5 LOAD: AVG 0.327452 MAX 0.361052 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56191.5 LOAD: AVG 0.327452 MAX 0.344896 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56191.5 LDB: =============== DONE WITH MIGRATION ================ 56191.5 Info: useSync: 1 useProxySync: 0 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 77.7729 60.7531 8.18741 60.7531 -32.4595 366.841 8.18741 366.841 17.7828 GPRESSURE: 44745000 168.84 211.981 -32.3282 167.376 4.11239 104.898 137.003 262.916 -20.5857 PRESSAVG: 44745000 -11.3322 -31.0191 23.241 -31.0191 -17.0063 5.28423 23.241 5.28423 11.9287 GPRESSAVG: 44745000 -12.5542 -29.8375 23.1733 -31.6755 -17.6254 4.66081 24.1351 7.87051 12.4681 TIMING: 44745000 CPU: 56189.7, 0.00929499/step Wall: 56189.7, 0.00929499/step, 13.5681 hours remaining, 3914.058594 MB of memory 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 1918.8532 10390.3721 6950.4612 80.4580 -81455.2645 529.0683 0.0000 0.0000 24440.2146 -37145.8370 310.5894 -61586.0516 -36967.9410 310.3167 21.0321 50.7888 349808.3693 -5.4699 -5.9038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44745000 PRESSURE: 44745500 -156.414 48.7819 -34.5753 48.7819 237.341 253.869 -34.5753 253.869 328.708 GPRESSURE: 44745500 -207.226 -29.4646 18.728 -47.1353 311.479 265.202 196.817 231.522 393.686 PRESSAVG: 44745500 62.2063 -23.3333 -15.2326 -23.3333 -40.7145 -30.8991 -15.2326 -30.8991 35.533 GPRESSAVG: 44745500 61.3251 -23.2874 -14.5557 -23.7481 -41.5234 -29.5901 -17.506 -29.8021 35.5334 TIMING: 44745500 CPU: 56194.3, 0.00923061/step Wall: 56194.3, 0.00923061/step, 13.4728 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44745500 1875.3767 10473.6384 6930.8571 82.7807 -81850.7371 746.4168 0.0000 0.0000 24422.9975 -37318.6699 310.3706 -61741.6674 -37140.3413 310.1923 136.5449 165.9798 348560.9054 19.0082 18.4450 PRESSURE: 44746000 -129.327 -43.7864 290.711 -43.7864 45.0334 158.372 290.711 158.372 77.0334 GPRESSURE: 44746000 -56.3864 -30.4722 257.001 73.2375 51.7959 106.882 367.451 58.6569 88.8734 PRESSAVG: 44746000 40.4561 26.2127 -33.2626 26.2127 -37.4559 7.1098 -33.2626 7.1098 -1.65654 GPRESSAVG: 44746000 40.5295 25.0757 -33.8708 25.9689 -36.4989 9.93426 -33.9705 7.88653 -0.353844 TIMING: 44746000 CPU: 56198.9, 0.00923802/step Wall: 56198.9, 0.00923802/step, 13.4824 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44746000 1923.4214 10371.7555 6941.6098 92.3929 -81528.9923 431.7341 0.0000 0.0000 24326.6680 -37441.4106 309.1465 -61768.0786 -37262.3404 309.1612 -2.4202 28.0943 349092.0744 0.4479 1.2256 PRESSURE: 44746500 453.818 -241.527 -235.112 -241.527 577.494 102.749 -235.112 102.749 410.678 GPRESSURE: 44746500 451.027 -227.826 -6.74309 -21.7296 816.56 152.892 -206.92 151.063 262.924 PRESSAVG: 44746500 -22.6803 -30.9418 -68.4527 -30.9418 16.0675 19.6136 -68.4527 19.6136 -12.6869 GPRESSAVG: 44746500 -23.1856 -32.1964 -69.3025 -30.1073 15.5301 19.6399 -69.7677 20.2618 -13.5029 TIMING: 44746500 CPU: 56203.5, 0.00925111/step Wall: 56203.5, 0.00925111/step, 13.5002 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44746500 1982.6414 10329.6678 6872.9867 94.0130 -81507.3323 762.1948 0.0000 0.0000 24299.1017 -37166.7269 308.7961 -61465.8286 -36991.6287 309.1292 480.6632 510.1705 349265.0041 -6.4332 -7.0528 LDB: ============= START OF LOAD BALANCING ============== 56206 LDB: ============== END OF LOAD BALANCING =============== 56206 LDB: =============== DONE WITH MIGRATION ================ 56206 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56206.3 LDB: Largest compute 3084 load 0.041815 is 12.7% of average load 0.328621 LDB: Average compute 0.011261 is 3.4% of average load 0.328621 LDB: TIME 56206.3 LOAD: AVG 0.328621 MAX 0.35729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56206.3 LOAD: AVG 0.328621 MAX 0.35729 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56206.4 LOAD: AVG 0.328621 MAX 0.346252 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56206.4 LDB: =============== DONE WITH MIGRATION ================ 56206.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44747000 -273.419 -190.972 -3.1533 -190.972 -227.525 -251.078 -3.1533 -251.078 -824.259 GPRESSURE: 44747000 -280.82 -313.282 95.1095 -71.1352 -352.994 -253.784 -2.32541 -267.322 -629.83 PRESSAVG: 44747000 80.0727 14.6718 -49.7721 14.6718 -24.4257 -36.9868 -49.7721 -36.9868 3.25437 GPRESSAVG: 44747000 80.6809 15.7787 -49.5758 12.7158 -24.8783 -37.7876 -47.8777 -36.3332 3.39706 TIMING: 44747000 CPU: 56208.2, 0.00932589/step Wall: 56208.2, 0.00932589/step, 13.608 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44747000 1863.7556 10352.1814 6932.1065 86.4750 -81327.1046 444.2822 0.0000 0.0000 24182.8667 -37465.4372 307.3190 -61648.3039 -37289.3222 309.4012 -441.7347 -421.2145 350055.4169 19.6338 19.7332 PRESSURE: 44747500 -62.285 -237.555 56.7586 -237.555 -660.444 424.667 56.7586 424.667 -147.696 GPRESSURE: 44747500 -36.0962 -221.271 -11.7805 -122.603 -615.189 457.662 -13.0608 396.599 -126.101 PRESSAVG: 44747500 53.7446 -3.82788 -30.241 -3.82788 6.43728 8.89823 -30.241 8.89823 -13.3617 GPRESSAVG: 44747500 53.2617 -4.64462 -28.1319 -3.63198 5.27353 8.81883 -30.5447 7.39054 -13.4237 TIMING: 44747500 CPU: 56212.8, 0.0092641/step Wall: 56212.8, 0.0092641/step, 13.5166 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44747500 1868.9558 10381.9901 6890.1156 86.3898 -81453.4541 517.5636 0.0000 0.0000 24480.8035 -37227.6357 311.1052 -61708.4392 -37055.3472 308.6100 -290.1417 -259.1287 349335.9854 15.6067 15.0372 PRESSURE: 44748000 51.066 16.862 239.158 16.862 62.071 -539.414 239.158 -539.414 333.949 GPRESSURE: 44748000 135.557 153.438 116.871 -52.2968 68.7752 -430.479 22.7342 -483.86 296.328 PRESSAVG: 44748000 98.6844 0.0157266 -25.2825 0.0157266 -38.5981 -10.7466 -25.2825 -10.7466 -18.7062 GPRESSAVG: 44748000 99.5812 -1.23284 -27.141 -1.34869 -38.9128 -11.6858 -23.1219 -8.6711 -19.2352 TIMING: 44748000 CPU: 56217.5, 0.00931378/step Wall: 56217.5, 0.00931378/step, 13.5878 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44748000 1876.0238 10516.9117 6896.8292 93.3927 -81484.2779 616.0870 0.0000 0.0000 24394.9032 -37090.1302 310.0136 -61485.0334 -36925.6581 309.6535 149.0288 166.8870 350415.6264 13.7934 13.8111 LDB: ============= START OF LOAD BALANCING ============== 56220.9 LDB: ============== END OF LOAD BALANCING =============== 56220.9 LDB: =============== DONE WITH MIGRATION ================ 56220.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56221.2 LDB: Largest compute 1084 load 0.043147 is 13.1% of average load 0.329619 LDB: Average compute 0.011251 is 3.4% of average load 0.329619 LDB: TIME 56221.2 LOAD: AVG 0.329619 MAX 0.358083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56221.2 LOAD: AVG 0.329619 MAX 0.358083 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56221.2 LOAD: AVG 0.329619 MAX 0.34736 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56221.2 LDB: =============== DONE WITH MIGRATION ================ 56221.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44748500 829.628 -192.536 -200.378 -192.536 396.741 -104.393 -200.378 -104.393 -103.237 GPRESSURE: 44748500 724.668 -229.415 -268.751 -215.196 466.453 -31.284 -313.447 -19.0653 1.39994 PRESSAVG: 44748500 17.1266 -41.9995 -28.6851 -41.9995 21.131 -90.3758 -28.6851 -90.3758 -28.4148 GPRESSAVG: 44748500 18.591 -41.5543 -27.8552 -38.529 21.1168 -89.384 -29.5365 -91.2064 -28.3215 TIMING: 44748500 CPU: 56222.1, 0.00927968/step Wall: 56222.1, 0.00927968/step, 13.5367 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44748500 1936.3646 10476.9802 6897.2506 81.1311 -81576.1742 820.0957 0.0000 0.0000 24535.4201 -36828.9319 311.7993 -61364.3520 -36652.4952 310.7438 374.3772 397.5071 349672.8613 3.2809 3.7954 PRESSURE: 44749000 -588.947 0.271055 102.98 0.271055 -624.425 -129.781 102.98 -129.781 -500.185 GPRESSURE: 44749000 -699.553 22.0846 162.566 -47.424 -488.583 -213.688 225.496 -30.7908 -455.544 PRESSAVG: 44749000 64.7806 -63.3148 -19.7204 -63.3148 -50.3495 -3.71008 -19.7204 -3.71008 2.12506 GPRESSAVG: 44749000 62.8504 -61.7748 -21.2797 -65.1181 -48.9637 -4.44662 -21.0331 -4.5083 0.956777 TIMING: 44749000 CPU: 56226.8, 0.00933175/step Wall: 56226.8, 0.00933175/step, 13.6114 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44749000 1972.2639 10423.2544 6913.6555 80.2130 -81566.7212 593.4791 0.0000 0.0000 24365.0856 -37218.7698 309.6347 -61583.8554 -37049.5143 310.7062 -571.1857 -547.8935 349826.4627 5.5187 4.9478 PRESSURE: 44749500 194.232 115.582 -179.07 115.582 -331.966 11.9253 -179.07 11.9253 -340.054 GPRESSURE: 44749500 187.052 42.9392 -62.5159 258.343 -241.626 -12.3646 -229.379 -114.605 -335.569 PRESSAVG: 44749500 17.0333 28.7832 -56.665 28.7832 24.6157 -102.096 -56.665 -102.096 -35.4612 GPRESSAVG: 44749500 18.2146 27.5708 -55.3385 29.7989 24.9653 -101.171 -58.3404 -101.577 -34.8572 TIMING: 44749500 CPU: 56231.4, 0.00935179/step Wall: 56231.4, 0.00935179/step, 13.6393 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44749500 1911.1713 10457.8561 6897.4649 94.3398 -81336.2136 241.8888 0.0000 0.0000 24414.8443 -37318.6484 310.2670 -61733.4927 -37139.4275 310.1021 -159.2629 -130.0476 349147.9049 2.0626 2.7742 LDB: ============= START OF LOAD BALANCING ============== 56235.8 LDB: ============== END OF LOAD BALANCING =============== 56235.8 LDB: =============== DONE WITH MIGRATION ================ 56235.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56236.1 LDB: Largest compute 1338 load 0.042532 is 12.9% of average load 0.329185 LDB: Average compute 0.011265 is 3.4% of average load 0.329185 LDB: TIME 56236.1 LOAD: AVG 0.329185 MAX 0.368308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56236.1 LOAD: AVG 0.329185 MAX 0.368308 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56236.1 LOAD: AVG 0.329185 MAX 0.34655 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56236.1 LDB: =============== DONE WITH MIGRATION ================ 56236.2 Info: useSync: 1 useProxySync: 0 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 761.248 115.165 28.0753 115.165 853.393 323.468 28.0753 323.468 -250.471 GPRESSURE: 44750000 773.516 141.946 90.403 123.11 737.696 301.006 -169.65 325.422 -42.2747 PRESSAVG: 44750000 -2.75407 -6.66977 16.4168 -6.66977 -26.539 35.9258 16.4168 35.9258 -5.26281 GPRESSAVG: 44750000 -1.3791 -5.70243 16.1789 -7.31827 -27.02 34.3063 15.7428 35.1655 -4.08633 TIMING: 44750000 CPU: 56236.1, 0.00931723/step Wall: 56236.1, 0.00931723/step, 13.5876 hours remaining, 3914.058594 MB of memory 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 1881.6704 10385.7297 6865.1907 90.7978 -81247.4492 523.1320 0.0000 0.0000 24182.8629 -37318.0657 307.3190 -61500.9286 -37148.2273 309.0924 454.7237 489.6459 349158.3387 -11.5186 -10.8285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44750000 PRESSURE: 44750500 -137.969 -199.061 -0.456064 -199.061 -327.332 515.44 -0.456064 515.44 42.6007 GPRESSURE: 44750500 -269.587 -179.322 44.2612 -186.688 -163.635 429.36 -105.161 521.627 38.8491 PRESSAVG: 44750500 8.2693 70.584 -13.705 70.584 -13.0818 3.82085 -13.705 3.82085 7.49937 GPRESSAVG: 44750500 5.68072 69.4678 -11.4852 70.8872 -13.541 3.41458 -14.3239 5.10045 6.23638 TIMING: 44750500 CPU: 56240.7, 0.00926026/step Wall: 56240.7, 0.00926026/step, 13.5033 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44750500 1934.7968 10354.1680 6947.3498 80.0161 -81290.8331 431.1837 0.0000 0.0000 24453.5325 -37089.7863 310.7587 -61543.3187 -36915.4952 309.2547 -140.9002 -131.4576 350013.9203 0.8956 -0.5413 PRESSURE: 44751000 4.7703 -4.07223 91.5177 -4.07223 -472.22 286.449 91.5177 286.449 -539.118 GPRESSURE: 44751000 179.305 1.15675 86.6069 -10.9214 -450.637 323.016 -62.0722 363.826 -693.989 PRESSAVG: 44751000 54.1208 22.1891 -15.746 22.1891 -53.37 28.6375 -15.746 28.6375 -19.0532 GPRESSAVG: 44751000 53.709 24.5621 -17.207 22.9607 -52.1892 29.1801 -14.7632 26.934 -18.4937 TIMING: 44751000 CPU: 56245.3, 0.00923215/step Wall: 56245.3, 0.00923215/step, 13.461 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44751000 1891.4119 10296.4238 6930.5372 92.8799 -81345.0707 673.7314 0.0000 0.0000 24489.8686 -36970.2179 311.2204 -61460.0865 -36802.8036 310.0516 -335.5228 -321.7735 350594.8406 -6.1008 -5.6580 LDB: ============= START OF LOAD BALANCING ============== 56250.6 LDB: ============== END OF LOAD BALANCING =============== 56250.6 LDB: =============== DONE WITH MIGRATION ================ 56250.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56251 LDB: Largest compute 1404 load 0.042063 is 12.8% of average load 0.328055 LDB: Average compute 0.011203 is 3.4% of average load 0.328055 LDB: TIME 56251 LOAD: AVG 0.328055 MAX 0.351141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56251 LOAD: AVG 0.328055 MAX 0.351141 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56251 LOAD: AVG 0.328055 MAX 0.34577 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56251 LDB: =============== DONE WITH MIGRATION ================ 56251 Info: useSync: 1 useProxySync: 0 PRESSURE: 44751500 -313.058 338.784 -415.489 338.784 -126.487 -101.41 -415.489 -101.41 241.965 GPRESSURE: 44751500 -218.032 297.721 -390.953 262.468 -77.6832 -130.431 -321.819 -159.553 200.948 PRESSAVG: 44751500 13.5489 15.5989 35.8847 15.5989 -69.1508 25.0873 35.8847 25.0873 -21.0532 GPRESSAVG: 44751500 15.0897 15.3309 35.618 15.9381 -68.9625 24.9823 36.545 25.4988 -22.4338 TIMING: 44751500 CPU: 56250, 0.00926576/step Wall: 56250, 0.00926575/step, 13.5087 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44751500 1877.3606 10486.3586 6834.9876 97.6451 -81116.6901 456.9383 0.0000 0.0000 24457.9586 -36905.4413 310.8149 -61363.3999 -36717.3988 310.1613 -65.8598 -31.5889 350718.3483 -25.5517 -25.4355 PRESSURE: 44752000 -65.7624 41.2402 40.1868 41.2402 -171.016 -61.6039 40.1868 -61.6039 210.606 GPRESSURE: 44752000 -84.0437 -18.8566 46.8037 -95.3248 -222.206 93.0032 59.715 78.749 311.452 PRESSAVG: 44752000 -13.0061 1.69723 49.4818 1.69723 13.7949 54.2596 49.4818 54.2596 20.5361 GPRESSAVG: 44752000 -13.2253 3.09929 49.8307 1.18426 12.3102 55.0995 51.2538 56.3705 20.4872 TIMING: 44752000 CPU: 56254.6, 0.00923527/step Wall: 56254.6, 0.00923527/step, 13.463 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44752000 1963.3171 10477.0661 6914.1193 93.9317 -81418.6081 485.5510 0.0000 0.0000 24392.5028 -37092.1202 309.9831 -61484.6229 -36909.3007 310.4135 -8.7242 1.7339 349972.4453 7.1083 6.5240 PRESSURE: 44752500 93.7643 -535.92 -151.716 -535.92 -459.65 -75.4403 -151.716 -75.4403 225.972 GPRESSURE: 44752500 3.44926 -373.927 -178.345 -381.603 -429.131 -85.4089 31.8607 -159.686 353.392 PRESSAVG: 44752500 -6.34837 3.1512 -33.3646 3.1512 -10.6498 8.29885 -33.3646 8.29885 -14.2833 GPRESSAVG: 44752500 -9.03923 3.54028 -33.514 3.85028 -11.0685 8.07755 -34.1606 8.95263 -14.4229 TIMING: 44752500 CPU: 56259.2, 0.00927833/step Wall: 56259.2, 0.00927833/step, 13.5245 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44752500 1895.2196 10507.3093 6941.6416 84.2653 -81575.8794 625.9818 0.0000 0.0000 24372.2208 -37149.2410 309.7254 -61521.4618 -36970.9134 310.3850 -46.6379 -24.0964 350159.7727 -10.4271 -11.5102 LDB: ============= START OF LOAD BALANCING ============== 56265.4 LDB: ============== END OF LOAD BALANCING =============== 56265.4 LDB: =============== DONE WITH MIGRATION ================ 56265.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56265.8 LDB: Largest compute 454 load 0.043077 is 13.1% of average load 0.327927 LDB: Average compute 0.011228 is 3.4% of average load 0.327927 LDB: TIME 56265.8 LOAD: AVG 0.327927 MAX 0.361087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56265.8 LOAD: AVG 0.327927 MAX 0.361087 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56265.8 LOAD: AVG 0.327927 MAX 0.345497 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56265.8 LDB: =============== DONE WITH MIGRATION ================ 56265.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44753000 -218.852 -222.549 273.974 -222.549 -14.7892 -64.0991 273.974 -64.0991 -75.7352 GPRESSURE: 44753000 -69.0179 56.7944 210.847 -186.422 -74.3021 -68.4141 134.918 -60.9987 -169.818 PRESSAVG: 44753000 -34.0012 14.0049 -11.6656 14.0049 8.214 70.4043 -11.6656 70.4043 -12.7377 GPRESSAVG: 44753000 -32.744 13.0455 -8.99092 15.6202 7.09298 71.5449 -11.8795 69.5594 -14.2176 TIMING: 44753000 CPU: 56263.9, 0.00928838/step Wall: 56263.9, 0.00928838/step, 13.5378 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44753000 1948.0521 10404.7146 6899.8976 79.1759 -81797.0391 868.5101 0.0000 0.0000 24398.2730 -37198.4159 310.0564 -61596.6888 -37012.3792 309.0209 -103.1254 -104.3792 350304.1527 -12.8416 -13.2896 PRESSURE: 44753500 321.943 -273.629 -118.02 -273.629 -33.6455 -132.44 -118.02 -132.44 -36.5504 GPRESSURE: 44753500 181.164 -61.3186 -204.3 -258.394 130.739 22.5007 -117.138 81.8652 0.86042 PRESSAVG: 44753500 -6.15116 -15.1912 -20.4798 -15.1912 -15.6062 32.5387 -20.4798 32.5387 -6.73245 GPRESSAVG: 44753500 -7.25695 -15.6405 -21.713 -15.9455 -15.1279 30.6534 -19.7936 32.0362 -4.94928 TIMING: 44753500 CPU: 56268.5, 0.00921255/step Wall: 56268.5, 0.00921255/step, 13.426 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44753500 1855.0554 10484.9853 6894.8624 94.9879 -81641.9367 760.0239 0.0000 0.0000 24279.1736 -37272.8482 308.5429 -61552.0218 -37101.3555 309.0408 83.9156 104.2547 350005.9136 -9.4966 -9.1114 PRESSURE: 44754000 73.5956 121.991 -99.1206 121.991 -151.685 -327.725 -99.1206 -327.725 -360.298 GPRESSURE: 44754000 -19.7116 -12.355 -183.235 56.5145 -44.867 -464.713 -135.088 -321.983 -353.746 PRESSAVG: 44754000 34.668 21.4138 9.1785 21.4138 -44.9956 6.54544 9.1785 6.54544 -30.0596 GPRESSAVG: 44754000 34.2886 18.8508 9.78677 22.9543 -45.794 6.73519 6.55998 5.01723 -32.1254 TIMING: 44754000 CPU: 56273.1, 0.00930717/step Wall: 56273.1, 0.00930717/step, 13.5626 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44754000 1908.3946 10366.3759 6868.7203 90.4074 -81349.5064 580.8507 0.0000 0.0000 24378.2414 -37156.5162 309.8019 -61534.7576 -36966.0130 309.0276 -146.1293 -139.4417 350168.1506 -13.4624 -14.5436 PRESSURE: 44754500 -37.9173 -280.676 -191.525 -280.676 -69.2793 35.5272 -191.525 35.5272 119.733 GPRESSURE: 44754500 -41.2055 -73.652 -225.074 -212.14 -128.042 230.688 -210.536 39.688 253.054 PRESSAVG: 44754500 4.81223 28.162 -28.3385 28.162 -41.7744 16.1555 -28.3385 16.1555 -25.1215 GPRESSAVG: 44754500 4.36098 27.4062 -27.1343 26.4607 -43.3589 17.0759 -28.6588 16.0691 -24.8595 TIMING: 44754500 CPU: 56277.8, 0.00933308/step Wall: 56277.8, 0.00933308/step, 13.5991 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44754500 1843.1063 10415.4367 6980.3267 96.9318 -81285.9288 590.8582 0.0000 0.0000 24270.9601 -37088.3089 308.4385 -61359.2690 -36918.1016 309.8243 4.1787 27.9356 350027.6421 -20.6946 -21.2858 LDB: ============= START OF LOAD BALANCING ============== 56280.3 LDB: ============== END OF LOAD BALANCING =============== 56280.3 LDB: =============== DONE WITH MIGRATION ================ 56280.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56280.6 LDB: Largest compute 3083 load 0.044938 is 13.7% of average load 0.327706 LDB: Average compute 0.011232 is 3.4% of average load 0.327706 LDB: TIME 56280.7 LOAD: AVG 0.327706 MAX 0.353049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56280.7 LOAD: AVG 0.327706 MAX 0.353049 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56280.7 LOAD: AVG 0.327706 MAX 0.345529 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56280.7 LDB: =============== DONE WITH MIGRATION ================ 56280.7 Info: useSync: 1 useProxySync: 0 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 -126.684 7.93653 -181.382 7.93653 186.277 156.655 -181.382 156.655 60.7718 GPRESSURE: 44755000 -231.453 -13.2671 -153.022 52.74 260.415 173.56 -224.156 -14.0594 180.779 PRESSAVG: 44755000 24.2608 -46.0885 50.4525 -46.0885 -8.13056 -17.4879 50.4525 -17.4879 15.3523 GPRESSAVG: 44755000 22.984 -45.7209 49.3006 -44.2688 -9.68708 -18.8576 51.4719 -16.0772 17.4003 TIMING: 44755000 CPU: 56282.5, 0.00932691/step Wall: 56282.5, 0.00932691/step, 13.5888 hours remaining, 3914.058594 MB of memory 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 1857.4304 10462.0431 6950.0927 94.4412 -81309.3002 566.9399 0.0000 0.0000 24476.7149 -36901.6381 311.0533 -61378.3530 -36722.2417 310.9347 40.1217 69.9137 350606.7204 10.4942 10.2324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44755000 PRESSURE: 44755500 31.9525 78.5752 -15.5568 78.5752 363.784 -147.43 -15.5568 -147.43 377.588 GPRESSURE: 44755500 106.497 3.05941 115.323 132.359 375.568 98.1818 31.7655 56.8751 335.002 PRESSAVG: 44755500 -3.13856 18.5497 34.5953 18.5497 0.626149 -4.93882 34.5953 -4.93882 -28.1679 GPRESSAVG: 44755500 -3.37538 17.9644 33.8863 19.1264 0.495366 -5.14749 36.0947 -4.72965 -27.6444 TIMING: 44755500 CPU: 56287.1, 0.00931711/step Wall: 56287.1, 0.00931711/step, 13.5732 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44755500 1899.6434 10451.5550 6945.9376 78.0316 -81547.4201 632.0139 0.0000 0.0000 24339.3044 -37200.9343 309.3070 -61540.2387 -37022.0696 311.1263 257.7750 272.3556 350775.4048 -10.2268 -10.1748 PRESSURE: 44756000 -567.64 -159.635 313.921 -159.635 -30.7811 -95.2877 313.921 -95.2877 -300.885 GPRESSURE: 44756000 -495.282 -181.789 308.082 -115.642 -10.679 -146.132 242.865 -155.606 -320.252 PRESSAVG: 44756000 -5.02389 48.6944 53.1719 48.6944 18.996 -23.8385 53.1719 -23.8385 1.81204 GPRESSAVG: 44756000 -6.13819 50.9043 54.6546 47.6552 20.276 -25.4499 53.3303 -25.5672 1.9343 TIMING: 44756000 CPU: 56291.8, 0.00927076/step Wall: 56291.8, 0.00927076/step, 13.5044 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44756000 1952.3224 10270.4370 6895.2540 96.2701 -81120.9901 348.7457 0.0000 0.0000 24279.2153 -37278.7456 308.5434 -61557.9609 -37095.7883 309.2860 -299.7686 -275.4045 349768.2553 5.2614 5.3574 LDB: ============= START OF LOAD BALANCING ============== 56295.2 LDB: ============== END OF LOAD BALANCING =============== 56295.2 LDB: =============== DONE WITH MIGRATION ================ 56295.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56295.5 LDB: Largest compute 1338 load 0.042447 is 12.9% of average load 0.328835 LDB: Average compute 0.011249 is 3.4% of average load 0.328835 LDB: TIME 56295.5 LOAD: AVG 0.328835 MAX 0.359349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56295.5 LOAD: AVG 0.328835 MAX 0.359349 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56295.5 LOAD: AVG 0.328835 MAX 0.346655 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56295.5 LDB: =============== DONE WITH MIGRATION ================ 56295.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44756500 297.734 -53.9789 -249.248 -53.9789 396.663 -56.1037 -249.248 -56.1037 405.892 GPRESSURE: 44756500 291.713 39.2788 -316.597 -88.943 501.048 -169.119 -265.207 -29.9306 299.266 PRESSAVG: 44756500 0.0155502 46.8779 -7.15403 46.8779 2.05007 8.63073 -7.15403 8.63073 -3.18153 GPRESSAVG: 44756500 1.79531 47.4769 -7.72366 47.4464 1.74356 10.014 -8.33893 9.88205 -2.37911 TIMING: 44756500 CPU: 56296.4, 0.00933415/step Wall: 56296.4, 0.00933415/step, 13.5955 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44756500 1856.7733 10445.9809 6954.9513 93.5448 -81473.6766 462.4229 0.0000 0.0000 24539.5771 -37120.4263 311.8521 -61660.0034 -36947.0608 309.6346 366.7629 364.0089 347355.4403 -0.3720 0.3866 PRESSURE: 44757000 243.732 25.7558 475.341 25.7558 -249.4 -95.1869 475.341 -95.1869 105.627 GPRESSURE: 44757000 323.589 108.614 372.654 131.397 -222.586 -157.104 457.383 84.8078 56.5061 PRESSAVG: 44757000 28.8234 20.1979 -9.95053 20.1979 -16.2903 4.64026 -9.95053 4.64026 -3.80094 GPRESSAVG: 44757000 29.4654 20.4307 -9.30378 19.7506 -17.5594 4.50993 -11.3317 3.85263 -3.33864 TIMING: 44757000 CPU: 56301.1, 0.00925911/step Wall: 56301.1, 0.00925911/step, 13.4849 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44757000 1894.8662 10321.8177 6922.6428 94.2757 -81407.8266 575.7531 0.0000 0.0000 24458.5855 -37139.8856 310.8229 -61598.4712 -36965.5023 310.1863 33.3195 52.5031 349921.6774 2.9107 2.8558 PRESSURE: 44757500 -31.9858 48.4747 178.164 48.4747 434.652 -117.718 178.164 -117.718 559.548 GPRESSURE: 44757500 -44.7831 61.7625 230.524 -75.3991 406.693 -104.296 253.33 166.005 620.368 PRESSAVG: 44757500 -9.01804 34.203 -12.5474 34.203 -25.928 -65.3387 -12.5474 -65.3387 14.8737 GPRESSAVG: 44757500 -9.54048 34.585 -13.6482 33.7042 -25.4196 -65.0566 -12.8015 -65.0104 13.4246 TIMING: 44757500 CPU: 56305.7, 0.00926986/step Wall: 56305.7, 0.00926985/step, 13.4992 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44757500 1899.8452 10479.5007 6897.2769 88.4115 -81381.2238 733.8915 0.0000 0.0000 24359.2588 -36923.0391 309.5606 -61282.2979 -36749.4683 310.3067 320.7383 327.4261 350454.2919 -6.6908 -7.1785 LDB: ============= START OF LOAD BALANCING ============== 56310 LDB: ============== END OF LOAD BALANCING =============== 56310 LDB: =============== DONE WITH MIGRATION ================ 56310 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56310.4 LDB: Largest compute 3083 load 0.045158 is 13.8% of average load 0.328138 LDB: Average compute 0.011219 is 3.4% of average load 0.328138 LDB: TIME 56310.4 LOAD: AVG 0.328138 MAX 0.357759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56310.4 LOAD: AVG 0.328138 MAX 0.357759 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56310.4 LOAD: AVG 0.328138 MAX 0.345973 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56310.4 LDB: =============== DONE WITH MIGRATION ================ 56310.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44758000 68.8862 -67.0542 -110.19 -67.0542 349.642 76.8638 -110.19 76.8638 204.044 GPRESSURE: 44758000 183.024 74.7953 -90.8794 -160.039 373.921 44.6972 -14.3084 -133.862 188.176 PRESSAVG: 44758000 52.9608 -11.7176 -35.6344 -11.7176 10.7412 27.1775 -35.6344 27.1775 -8.51747 GPRESSAVG: 44758000 52.8965 -12.3983 -34.1458 -13.4711 9.36905 24.8448 -36.3029 24.4253 -7.89328 TIMING: 44758000 CPU: 56310.4, 0.00930873/step Wall: 56310.4, 0.00930873/step, 13.5545 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44758000 1889.3889 10516.7458 6916.3056 103.9184 -81481.8586 604.2197 0.0000 0.0000 24626.0350 -36825.2453 312.9509 -61451.2802 -36639.7140 311.5786 207.5241 248.3739 348987.3776 18.3948 18.1241 PRESSURE: 44758500 353.447 -332.106 300.545 -332.106 469.159 -130.501 300.545 -130.501 -245.896 GPRESSURE: 44758500 363.989 -343.04 372.949 -172.888 551.033 -15.0724 244.553 -154.531 -194.748 PRESSAVG: 44758500 -36.8703 7.68279 -56.6415 7.68279 25.5238 -10.3359 -56.6415 -10.3359 2.6039 GPRESSAVG: 44758500 -36.5516 5.03772 -57.5724 7.06703 26.3877 -10.8286 -56.4021 -8.73721 1.21975 TIMING: 44758500 CPU: 56315, 0.00922909/step Wall: 56315, 0.00922909/step, 13.4373 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44758500 1944.4660 10312.0638 6938.9282 88.8913 -81620.7647 821.8656 0.0000 0.0000 24592.4267 -36922.1230 312.5238 -61514.5498 -36743.8898 311.2234 192.2363 240.0913 348253.1896 -2.9142 -2.9814 PRESSURE: 44759000 298.298 107.518 -227.613 107.518 -211.455 60.9848 -227.613 60.9848 -276.067 GPRESSURE: 44759000 181.835 13.6172 -142.972 -19.4508 -104.871 166.062 -281.648 4.92794 -188.591 PRESSAVG: 44759000 -16.8478 -4.61775 -39.8583 -4.61775 23.9503 52.7235 -39.8583 52.7235 -7.42052 GPRESSAVG: 44759000 -17.1007 -5.11565 -38.2843 -5.37703 23.5122 52.5198 -39.9381 53.0082 -6.59347 TIMING: 44759000 CPU: 56319.6, 0.00925292/step Wall: 56319.6, 0.00925292/step, 13.4707 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44759000 1843.1676 10358.5755 6953.8191 85.5809 -81852.1987 796.8980 0.0000 0.0000 24334.6640 -37479.4935 309.2481 -61814.1575 -37307.3851 309.0562 -63.0743 -37.2091 350664.0586 -0.1060 -0.0606 LDB: ============= START OF LOAD BALANCING ============== 56324.8 LDB: ============== END OF LOAD BALANCING =============== 56324.8 LDB: =============== DONE WITH MIGRATION ================ 56324.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56325.2 LDB: Largest compute 3083 load 0.045861 is 13.9% of average load 0.330545 LDB: Average compute 0.011294 is 3.4% of average load 0.330545 LDB: TIME 56325.2 LOAD: AVG 0.330545 MAX 0.360631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56325.2 LOAD: AVG 0.330545 MAX 0.360631 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56325.2 LOAD: AVG 0.330545 MAX 0.348441 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56325.2 LDB: =============== DONE WITH MIGRATION ================ 56325.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44759500 648.003 -53.0104 -17.4176 -53.0104 -215.326 99.9265 -17.4176 99.9265 -220.587 GPRESSURE: 44759500 612.959 -175.196 84.4449 25.4878 -157.479 151.551 71.6428 -23.242 -199.766 PRESSAVG: 44759500 -14.2653 -23.9061 3.50022 -23.9061 21.3861 -13.3684 3.50022 -13.3684 19.1835 GPRESSAVG: 44759500 -14.6549 -24.805 4.39087 -26.7395 21.2957 -13.8003 6.04891 -14.1324 17.4999 TIMING: 44759500 CPU: 56324.2, 0.00930134/step Wall: 56324.2, 0.00930134/step, 13.5399 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44759500 1877.3408 10496.3392 6993.5567 87.1318 -81841.7379 664.0825 0.0000 0.0000 24389.3887 -37333.8982 309.9435 -61723.2869 -37164.8653 308.8009 70.6968 85.2382 347568.5909 8.7681 8.0469 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 363.802 -277.555 -149.576 -277.555 201.35 8.04892 -149.576 8.04892 160.068 GPRESSURE: 44760000 206.395 -356.765 -174.427 -369.514 334.718 31.9561 -188.314 -30.7751 222.293 PRESSAVG: 44760000 -24.1939 28.8123 13.4896 28.8123 3.6434 0.124607 13.4896 0.124607 -6.07888 GPRESSAVG: 44760000 -24.3074 28.0607 12.9925 30.873 3.59637 1.08492 15.1344 -1.96806 -5.29467 TIMING: 44760000 CPU: 56328.9, 0.00935067/step Wall: 56328.9, 0.00935067/step, 13.6104 hours remaining, 3914.058594 MB of memory 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 1874.0107 10550.4608 7012.7712 87.6466 -81769.6935 768.5931 0.0000 0.0000 24261.5129 -37214.6981 308.3185 -61476.2111 -37036.5891 308.7919 241.7401 254.4687 349902.5960 -8.8765 -8.6686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44760000 PRESSURE: 44760500 483.888 -363.76 182.561 -363.76 -461.6 -37.8138 182.561 -37.8138 -89.4419 GPRESSURE: 44760500 395.794 -465.142 171.091 -321.2 -254.249 -216.356 36.465 17.3654 -58.6273 PRESSAVG: 44760500 44.3292 12.1075 10.5318 12.1075 -4.36362 -7.38796 10.5318 -7.38796 14.5115 GPRESSAVG: 44760500 43.5027 12.6354 9.05722 11.4007 -3.42236 -6.39554 11.8237 -5.54519 13.3458 TIMING: 44760500 CPU: 56333.6, 0.00929166/step Wall: 56333.6, 0.00929166/step, 13.5232 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44760500 1929.4017 10425.2743 6979.3536 92.6107 -81910.0776 703.8965 0.0000 0.0000 24343.5266 -37436.0143 309.3607 -61779.5409 -37258.7328 309.2937 -22.3846 27.6393 349453.9282 18.1590 17.8087 LDB: ============= START OF LOAD BALANCING ============== 56339.7 LDB: ============== END OF LOAD BALANCING =============== 56339.7 LDB: =============== DONE WITH MIGRATION ================ 56339.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56340.1 LDB: Largest compute 3083 load 0.045375 is 13.8% of average load 0.329520 LDB: Average compute 0.011253 is 3.4% of average load 0.329520 LDB: TIME 56340.1 LOAD: AVG 0.32952 MAX 0.356451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56340.1 LOAD: AVG 0.32952 MAX 0.356451 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56340.1 LOAD: AVG 0.32952 MAX 0.347383 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56340.1 LDB: =============== DONE WITH MIGRATION ================ 56340.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44761000 234.488 57.8978 -282.354 57.8978 -382.521 -93.46 -282.354 -93.46 192.522 GPRESSURE: 44761000 153.511 -16.3047 -216.677 191.742 -188.641 -16.3431 -336.441 -196.898 117.325 PRESSAVG: 44761000 36.5772 0.509665 49.1341 0.509665 -54.7411 17.9612 49.1341 17.9612 21.8326 GPRESSAVG: 44761000 36.8173 2.65204 47.7926 0.983964 -54.7483 17.5154 48.8994 15.6737 21.9644 TIMING: 44761000 CPU: 56338.2, 0.00929785/step Wall: 56338.2, 0.00929785/step, 13.531 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44761000 1903.2207 10449.7181 6903.5143 92.4531 -81844.4279 665.7549 0.0000 0.0000 24521.5396 -37308.2273 311.6229 -61829.7669 -37128.4848 308.8163 14.8295 27.3984 349338.5688 1.2229 1.3445 PRESSURE: 44761500 -265.413 -39.0438 173.432 -39.0438 -510.741 321.121 173.432 321.121 -482.338 GPRESSURE: 44761500 -306.467 -128.453 94.8539 -139.017 -417.705 300.341 188.536 129.265 -435.951 PRESSAVG: 44761500 19.8401 -11.0416 20.4548 -11.0416 13.2261 -6.91987 20.4548 -6.91987 -22.811 GPRESSAVG: 44761500 21.2717 -11.8596 20.9025 -11.745 12.6135 -7.98371 20.733 -5.59983 -23.7488 TIMING: 44761500 CPU: 56342.8, 0.00926683/step Wall: 56342.8, 0.00926683/step, 13.4845 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44761500 1920.2759 10354.9293 6941.0780 86.1187 -81438.0511 395.0934 0.0000 0.0000 24337.7531 -37402.8026 309.2873 -61740.5557 -37221.7504 308.9959 -419.4974 -386.7077 349239.3163 3.4184 3.3788 PRESSURE: 44762000 -219.047 -106.619 -374.837 -106.619 503.441 480.511 -374.837 480.511 -529.386 GPRESSURE: 44762000 -68.6183 -165.982 -355.796 -171.188 373.705 472.406 -470.21 638.473 -527.792 PRESSAVG: 44762000 38.9273 -7.19646 -0.381564 -7.19646 -63.8867 -13.6463 -0.381564 -13.6463 19.2935 GPRESSAVG: 44762000 37.8284 -6.77207 0.447378 -6.82938 -63.2709 -13.7 -0.584336 -12.3889 20.7909 TIMING: 44762000 CPU: 56347.5, 0.00933316/step Wall: 56347.5, 0.00933316/step, 13.5798 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44762000 1960.4336 10521.3431 6902.9092 83.6969 -81506.8476 535.8101 0.0000 0.0000 24322.5468 -37180.1079 309.0941 -61502.6547 -37008.8629 309.6620 -81.6640 -74.2350 348374.1499 -1.8886 -1.5505 PRESSURE: 44762500 -54.0932 202.841 -166.945 202.841 -240.836 -10.2167 -166.945 -10.2167 406.353 GPRESSURE: 44762500 65.3404 140.974 -214.008 -180.998 -131.518 -32.5319 -98.4851 76.4239 273.275 PRESSAVG: 44762500 30.5135 35.1838 -42.0222 35.1838 -51.3804 6.4928 -42.0222 6.4928 17.9289 GPRESSAVG: 44762500 31.488 36.7921 -42.9646 33.5509 -51.2743 5.5653 -40.8165 6.92892 17.1048 TIMING: 44762500 CPU: 56352.2, 0.00933086/step Wall: 56352.2, 0.00933086/step, 13.5751 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44762500 1903.6210 10435.8658 6914.2101 93.8771 -81336.3569 388.4449 0.0000 0.0000 24310.8292 -37289.5088 308.9452 -61600.3380 -37118.7944 309.6867 37.1412 69.0327 349517.0145 -0.9793 -0.8938 LDB: ============= START OF LOAD BALANCING ============== 56354.6 LDB: ============== END OF LOAD BALANCING =============== 56354.6 LDB: =============== DONE WITH MIGRATION ================ 56354.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56355 LDB: Largest compute 3084 load 0.043502 is 13.3% of average load 0.327582 LDB: Average compute 0.011248 is 3.4% of average load 0.327582 LDB: TIME 56355 LOAD: AVG 0.327582 MAX 0.356907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56355 LOAD: AVG 0.327582 MAX 0.356907 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56355 LOAD: AVG 0.327582 MAX 0.345256 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56355 LDB: =============== DONE WITH MIGRATION ================ 56355 Info: useSync: 1 useProxySync: 0 PRESSURE: 44763000 90.8144 68.3802 440.964 68.3802 108.368 132.457 440.964 132.457 269.017 GPRESSURE: 44763000 183.913 179.646 411.884 55.1883 6.88402 330.483 421.803 -104.336 378.515 PRESSAVG: 44763000 40.5714 -15.3978 36.5335 -15.3978 -48.1412 90.1191 36.5335 90.1191 -12.6246 GPRESSAVG: 44763000 41.1096 -15.008 35.3379 -15.6046 -48.3181 92.1289 35.6289 91.5074 -12.1447 TIMING: 44763000 CPU: 56356.8, 0.00928213/step Wall: 56356.8, 0.00928213/step, 13.5029 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44763000 1932.2274 10517.8843 6914.1417 93.3518 -81515.7354 603.9924 0.0000 0.0000 24234.0775 -37220.0603 307.9698 -61454.1378 -37053.0601 308.7817 156.0664 189.7706 348777.9632 -6.7315 -6.4511 PRESSURE: 44763500 -577.098 -227.707 -20.8736 -227.707 182.666 428.378 -20.8736 428.378 29.2672 GPRESSURE: 44763500 -347.58 -230.311 98.4515 -54.5824 95.1416 346.046 89.9309 284.488 -26.1264 PRESSAVG: 44763500 -7.26588 15.3681 -4.14708 15.3681 -4.53042 -3.19158 -4.14708 -3.19158 -36.9567 GPRESSAVG: 44763500 -6.92609 14.7154 -4.48433 13.9098 -3.99994 -3.90257 -3.06444 -3.7852 -35.6313 TIMING: 44763500 CPU: 56361.5, 0.00928592/step Wall: 56361.5, 0.00928592/step, 13.5071 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44763500 1904.8153 10353.3720 6983.9154 97.1254 -81341.5928 492.2148 0.0000 0.0000 24394.4133 -37115.7366 310.0074 -61510.1500 -36947.5782 310.0955 -121.7217 -92.8550 350222.9429 -16.2510 -15.5191 PRESSURE: 44764000 -9.62537 172.683 96.5054 172.683 -445.724 130.016 96.5054 130.016 -612.477 GPRESSURE: 44764000 -89.8105 57.7898 -44.4053 50.5303 -456.867 150.521 136.777 49.3032 -473.344 PRESSAVG: 44764000 -11.1477 -4.54217 -12.298 -4.54217 4.81696 50.0468 -12.298 50.0468 -4.86273 GPRESSAVG: 44764000 -13.8784 -4.02307 -10.4802 -4.48043 4.43271 48.7211 -11.9101 50.6276 -4.88803 TIMING: 44764000 CPU: 56366.1, 0.00926187/step Wall: 56366.1, 0.00926187/step, 13.4709 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44764000 1904.3243 10365.4165 6983.5938 94.5412 -81663.2924 579.2366 0.0000 0.0000 24274.3773 -37461.8027 308.4819 -61736.1800 -37297.5250 309.1292 -355.9420 -340.0073 350985.4082 -3.7311 -4.7779 LDB: ============= START OF LOAD BALANCING ============== 56369.5 LDB: ============== END OF LOAD BALANCING =============== 56369.5 LDB: =============== DONE WITH MIGRATION ================ 56369.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56369.9 LDB: Largest compute 3083 load 0.045610 is 13.9% of average load 0.328596 LDB: Average compute 0.011246 is 3.4% of average load 0.328596 LDB: TIME 56369.9 LOAD: AVG 0.328596 MAX 0.353721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56369.9 LOAD: AVG 0.328596 MAX 0.353721 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56369.9 LOAD: AVG 0.328596 MAX 0.346392 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56369.9 LDB: =============== DONE WITH MIGRATION ================ 56369.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44764500 358.442 -220.974 -141.431 -220.974 215.886 -277.458 -141.431 -277.458 276.315 GPRESSURE: 44764500 359.282 -288.46 -104.261 -315.217 248.937 -123.216 -133.127 -85.9843 338.001 PRESSAVG: 44764500 25.6195 -12.2662 -8.95584 -12.2662 10.5365 9.49786 -8.95584 9.49786 -14.7437 GPRESSAVG: 44764500 27.0971 -13.4602 -9.92212 -13.1825 9.08523 9.66413 -8.89893 9.65435 -14.2639 TIMING: 44764500 CPU: 56370.7, 0.00929042/step Wall: 56370.7, 0.00929042/step, 13.5111 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44764500 1917.5786 10528.8927 6944.6637 96.9642 -81726.7827 704.8849 0.0000 0.0000 24354.5110 -37179.2875 309.5003 -61533.7985 -37000.4528 309.6763 283.5478 315.4068 349524.4124 7.1375 7.3061 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 -372.932 -73.3216 -273.428 -73.3216 2.61471 -192.791 -273.428 -192.791 -47.7101 GPRESSURE: 44765000 -306.863 32.5043 -170.63 -194.44 122.245 -128.766 -366.579 -300.343 -145.36 PRESSAVG: 44765000 53.4198 -33.0351 -12.6575 -33.0351 -38.4746 29.9455 -12.6575 29.9455 -20.2059 GPRESSAVG: 44765000 53.5333 -32.7426 -12.6604 -29.3272 -37.2324 31.109 -9.82772 28.1134 -20.1146 TIMING: 44765000 CPU: 56375.4, 0.00932561/step Wall: 56375.4, 0.00932561/step, 13.561 hours remaining, 3914.058594 MB of memory 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 1923.0362 10486.3089 7007.4540 90.7688 -81703.3580 611.0579 0.0000 0.0000 24247.1441 -37337.5880 308.1359 -61584.7322 -37156.5992 310.4126 -139.3423 -109.9926 348269.6932 -1.7536 -1.2712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44765000 PRESSURE: 44765500 -38.4915 -52.2802 -410.356 -52.2802 118.625 -8.41518 -410.356 -8.41518 16.0415 GPRESSURE: 44765500 -54.302 -169.556 -433.706 211.977 181.053 29.2609 -536.06 -26.259 36.2985 PRESSAVG: 44765500 -25.6953 1.22858 -61.3304 1.22858 -12.5551 -1.12445 -61.3304 -1.12445 0.0712816 GPRESSAVG: 44765500 -26.5937 -0.148931 -61.3039 1.60669 -12.3242 -1.47588 -60.3738 1.02653 -0.0194235 TIMING: 44765500 CPU: 56380, 0.00929172/step Wall: 56380, 0.00929172/step, 13.5104 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44765500 1875.0746 10410.0833 6998.5401 90.9100 -81819.1205 715.2479 0.0000 0.0000 24444.8684 -37284.3961 310.6486 -61729.2645 -37100.4658 309.6387 32.0584 54.3497 348943.1557 -12.7264 -12.9791 LDB: ============= START OF LOAD BALANCING ============== 56384.4 LDB: ============== END OF LOAD BALANCING =============== 56384.4 LDB: =============== DONE WITH MIGRATION ================ 56384.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56384.7 LDB: Largest compute 3083 load 0.042775 is 13.0% of average load 0.328998 LDB: Average compute 0.011214 is 3.4% of average load 0.328998 LDB: TIME 56384.7 LOAD: AVG 0.328998 MAX 0.357836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56384.7 LOAD: AVG 0.328998 MAX 0.357836 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56384.7 LOAD: AVG 0.328998 MAX 0.346278 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56384.7 LDB: =============== DONE WITH MIGRATION ================ 56384.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44766000 -140.062 -161.618 99.1556 -161.618 -64.8155 -3.88882 99.1556 -3.88882 -99.8076 GPRESSURE: 44766000 -296.719 -135.151 81.631 -272.863 -40.9134 -15.6994 34.0061 4.96411 55.9928 PRESSAVG: 44766000 -38.453 -4.20747 -80.0311 -4.20747 63.9146 26.0193 -80.0311 26.0193 21.2535 GPRESSAVG: 44766000 -38.926 -4.2436 -80.0922 -4.32499 65.1729 24.8365 -79.3673 27.9942 20.1549 TIMING: 44766000 CPU: 56384.7, 0.00927879/step Wall: 56384.7, 0.00927879/step, 13.4903 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44766000 1866.2575 10431.2809 6916.6081 80.2173 -81372.9463 604.4445 0.0000 0.0000 24212.1157 -37262.0222 307.6907 -61474.1379 -37089.8010 309.6508 -101.5616 -93.8799 350689.3075 15.5717 15.4673 PRESSURE: 44766500 -227.707 60.5282 -479.197 60.5282 -49.3745 393.845 -479.197 393.845 512.155 GPRESSURE: 44766500 -234.894 -37.2376 -318.779 -171.584 -28.0292 471.535 -532.092 352.61 558.196 PRESSAVG: 44766500 -15.7402 21.4887 -61.3524 21.4887 60.8132 28.3001 -61.3524 28.3001 -13.4147 GPRESSAVG: 44766500 -14.4111 21.6244 -62.9673 21.0363 61.3143 29.8374 -60.9529 24.5683 -14.0121 TIMING: 44766500 CPU: 56389.4, 0.0093457/step Wall: 56389.4, 0.0093457/step, 13.5863 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44766500 1909.5081 10487.4319 6937.5617 78.9634 -81303.6478 379.7726 0.0000 0.0000 24539.4740 -36970.9361 311.8508 -61510.4100 -36783.1980 310.9300 78.3580 98.4243 350087.9040 10.5528 10.9637 PRESSURE: 44767000 194.23 1.8248 325.888 1.8248 -552.965 -165.863 325.888 -165.863 266.544 GPRESSURE: 44767000 102.36 24.9402 155.506 -89.3923 -531.525 -83.7057 213.313 34.8472 382.785 PRESSAVG: 44767000 -35.2028 54.6786 -5.97733 54.6786 12.3529 -19.8018 -5.97733 -19.8018 19.5022 GPRESSAVG: 44767000 -34.9411 57.4865 -5.01665 56.947 12.1854 -18.9044 -6.74105 -18.0151 19.7013 TIMING: 44767000 CPU: 56394.1, 0.00940787/step Wall: 56394.1, 0.00940787/step, 13.6754 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44767000 1925.4944 10461.1443 6905.1469 80.7839 -81567.1083 560.6292 0.0000 0.0000 24361.9209 -37271.9887 309.5945 -61633.9097 -37098.1398 310.3612 -30.7303 -15.4601 349001.7292 -1.1159 -1.0181 LDB: ============= START OF LOAD BALANCING ============== 56399.3 LDB: ============== END OF LOAD BALANCING =============== 56399.3 LDB: =============== DONE WITH MIGRATION ================ 56399.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56399.7 LDB: Largest compute 3083 load 0.044187 is 13.4% of average load 0.330797 LDB: Average compute 0.011319 is 3.4% of average load 0.330797 LDB: TIME 56399.7 LOAD: AVG 0.330797 MAX 0.354069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56399.7 LOAD: AVG 0.330797 MAX 0.354069 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56399.7 LOAD: AVG 0.330797 MAX 0.348648 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56399.7 LDB: =============== DONE WITH MIGRATION ================ 56399.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44767500 6.45557 -38.306 76.7036 -38.306 -12.7312 57.0328 76.7036 57.0328 367.405 GPRESSURE: 44767500 95.7935 -89.5479 24.3267 -64.5892 40.5055 82.1483 38.3087 -109.86 282.656 PRESSAVG: 44767500 9.8569 57.6276 9.41962 57.6276 -31.7874 50.9747 9.41962 50.9747 24.1235 GPRESSAVG: 44767500 9.2873 56.5755 10.7186 59.0573 -32.8109 51.3568 10.8664 51.2791 24.9201 TIMING: 44767500 CPU: 56398.7, 0.00936768/step Wall: 56398.7, 0.00936768/step, 13.6157 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44767500 1910.6085 10412.0572 6957.4978 92.8800 -81527.6435 616.8368 0.0000 0.0000 24196.4291 -37341.3341 307.4914 -61537.7632 -37168.9631 309.7886 120.3764 139.6516 348536.9465 0.7310 0.4655 PRESSURE: 44768000 -114.583 320.839 36.9386 320.839 -543.855 -135.479 36.9386 -135.479 -109.026 GPRESSURE: 44768000 -128.369 368.138 39.4246 426.1 -434.846 -191.613 13.3823 -112.46 -104.426 PRESSAVG: 44768000 43.929 79.8913 -71.5515 79.8913 -3.45591 1.70148 -71.5515 1.70148 -15.8186 GPRESSAVG: 44768000 44.7977 78.5462 -71.1402 79.5548 -1.44264 0.158298 -72.0872 2.86527 -14.5962 TIMING: 44768000 CPU: 56403.4, 0.00922764/step Wall: 56403.4, 0.00922764/step, 13.4108 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44768000 1927.3946 10439.3682 6903.5907 90.5421 -81493.0937 520.6580 0.0000 0.0000 24273.7398 -37337.8002 308.4738 -61611.5400 -37159.6838 309.2793 -255.8212 -222.5467 349467.3695 8.2182 9.5863 PRESSURE: 44768500 -280.989 194.137 418.312 194.137 70.7085 35.8685 418.312 35.8685 -52.8848 GPRESSURE: 44768500 -194.227 246.498 393.635 196.871 -82.2452 31.9803 318.315 -21.8485 75.9835 PRESSAVG: 44768500 -87.0989 65.6185 -25.4704 65.6185 8.97388 34.0838 -25.4704 34.0838 15.9503 GPRESSAVG: 44768500 -86.8012 66.9728 -23.5215 63.3953 8.19693 33.0461 -27.0461 33.3615 16.3157 TIMING: 44768500 CPU: 56408, 0.0092804/step Wall: 56408, 0.0092804/step, 13.4862 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44768500 1903.5716 10417.3053 6931.0847 85.3864 -81259.1807 440.1613 0.0000 0.0000 24585.7860 -36895.8854 312.4394 -61481.6715 -36722.3477 309.8546 -87.7217 -66.8295 348772.5155 -20.7249 -20.7628 LDB: ============= START OF LOAD BALANCING ============== 56414.2 LDB: ============== END OF LOAD BALANCING =============== 56414.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56414.2 LDB: ============= START OF LOAD BALANCING ============== 56414.6 LDB: Largest compute 282 load 0.041158 is 12.5% of average load 0.328373 LDB: Average compute 0.011262 is 3.4% of average load 0.328373 LDB: TIME 56414.6 LOAD: AVG 0.328373 MAX 0.349971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56414.6 LOAD: AVG 0.328373 MAX 0.349971 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56414.6 LOAD: AVG 0.328373 MAX 0.345999 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56414.6 LDB: =============== DONE WITH MIGRATION ================ 56414.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44769000 -341.604 179.934 -350.642 179.934 -795.232 268 -350.642 268 622.353 GPRESSURE: 44769000 -273.607 181.463 -323.933 285.015 -752.663 326.419 -403.111 173.831 518.042 PRESSAVG: 44769000 -11.6661 77.0347 -2.77968 77.0347 -34.048 52.2724 -2.77968 52.2724 -8.84408 GPRESSAVG: 44769000 -11.7223 76.0596 -2.50391 77.658 -33.6128 53.6987 -3.56234 52.8112 -8.47267 TIMING: 44769000 CPU: 56412.7, 0.00931383/step Wall: 56412.7, 0.00931383/step, 13.5335 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44769000 1948.2121 10677.6008 6961.6098 93.4628 -81304.6980 399.3774 0.0000 0.0000 24370.1484 -36854.2866 309.6990 -61224.4350 -36692.2667 311.5023 -171.4941 -169.4092 349488.9160 -18.1861 -17.9359 PRESSURE: 44769500 -109.704 100.198 129.005 100.198 498.046 -211.167 129.005 -211.167 -669.913 GPRESSURE: 44769500 -107.731 224.796 123.389 -40.7379 612.95 -106.322 169.095 -152.158 -691.435 PRESSAVG: 44769500 -30.0415 40.5043 47.0259 40.5043 -3.49055 17.7018 47.0259 17.7018 -0.193019 GPRESSAVG: 44769500 -29.5071 42.8829 46.9823 39.9368 -4.54606 17.3562 46.1172 17.6 -1.26311 TIMING: 44769500 CPU: 56417.3, 0.00927701/step Wall: 56417.3, 0.00927701/step, 13.4787 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44769500 1921.9344 10337.1904 6990.0610 105.4396 -81598.3859 557.5670 0.0000 0.0000 24344.8137 -37341.3798 309.3771 -61686.1935 -37153.7253 310.2306 -93.8572 -62.0721 349355.8853 -11.2417 -11.7721 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 262.516 6.28554 -0.921941 6.28554 -23.4278 364.266 -0.921941 364.266 58.5301 GPRESSURE: 44770000 435.979 7.48866 -86.1698 -37.5479 -111.028 390.012 219.349 321.392 22.2285 PRESSAVG: 44770000 31.5443 -9.61761 -5.29198 -9.61761 -22.4745 -38.1588 -5.29198 -38.1588 -19.4991 GPRESSAVG: 44770000 29.7728 -9.72908 -5.49317 -9.34585 -22.9046 -37.6313 -3.5274 -37.6329 -17.6327 TIMING: 44770000 CPU: 56421.9, 0.00927507/step Wall: 56421.9, 0.00927507/step, 13.4746 hours remaining, 3914.058594 MB of memory 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 1873.8145 10569.5876 6860.2824 78.9649 -81427.6181 533.8404 0.0000 0.0000 24239.9923 -37271.1360 308.0450 -61511.1283 -37095.4658 309.7058 99.2062 115.7266 348693.2678 -3.4764 -3.5882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44770000 PRESSURE: 44770500 -8.43811 167.827 -201.119 167.827 -164.668 139.908 -201.119 139.908 -197.347 GPRESSURE: 44770500 3.15425 -16.7992 -86.6481 357.916 -221.811 238.08 -175.234 165.591 -166.968 PRESSAVG: 44770500 -36.0817 4.09492 -22.7874 4.09492 17.5479 61.9548 -22.7874 61.9548 -4.5257 GPRESSAVG: 44770500 -35.6878 4.23033 -25.1667 3.87152 18.1668 63.0711 -20.6985 64.507 -4.99977 TIMING: 44770500 CPU: 56426.6, 0.00924988/step Wall: 56426.6, 0.00924988/step, 13.4367 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44770500 1932.0816 10372.5887 6914.5002 78.7208 -81906.5933 706.3880 0.0000 0.0000 24284.5916 -37617.7224 308.6117 -61902.3140 -37435.7361 308.6689 -123.4846 -128.5416 348180.0774 -7.6865 -7.5069 LDB: ============= START OF LOAD BALANCING ============== 56429 LDB: ============== END OF LOAD BALANCING =============== 56429 LDB: =============== DONE WITH MIGRATION ================ 56429 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56429.4 LDB: Largest compute 454 load 0.041133 is 12.5% of average load 0.330281 LDB: Average compute 0.011293 is 3.4% of average load 0.330281 LDB: TIME 56429.4 LOAD: AVG 0.330281 MAX 0.355567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56429.4 LOAD: AVG 0.330281 MAX 0.355567 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56429.4 LOAD: AVG 0.330281 MAX 0.348242 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56429.4 LDB: =============== DONE WITH MIGRATION ================ 56429.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44771000 725.197 -271.703 458.369 -271.703 567.899 351.468 458.369 351.468 203.07 GPRESSURE: 44771000 827.895 -293.602 350.164 -222.503 422.03 234.095 372.42 430.061 292.807 PRESSAVG: 44771000 7.83435 25.0521 -18.4479 25.0521 21.6394 18.3073 -18.4479 18.3073 -26.7702 GPRESSAVG: 44771000 6.84937 25.4128 -20.1292 24.4625 20.8679 19.4287 -17.7924 19.7815 -26.631 TIMING: 44771000 CPU: 56431.2, 0.00927859/step Wall: 56431.2, 0.00927859/step, 13.4771 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44771000 1830.8863 10472.7981 6960.3247 93.6849 -81856.9929 671.1504 0.0000 0.0000 24361.0577 -37467.0908 309.5835 -61828.1485 -37289.3898 308.2103 498.7220 514.2441 349506.9194 0.9012 0.3621 PRESSURE: 44771500 165.196 125.478 -52.0457 125.478 -41.3507 5.89414 -52.0457 5.89414 54.2473 GPRESSURE: 44771500 73.5548 184.237 -65.724 22.0983 11.4642 86.9907 124.517 110.548 111.29 PRESSAVG: 44771500 -32.8735 -35.7894 -4.85622 -35.7894 27.3388 41.6499 -4.85622 41.6499 16.3812 GPRESSAVG: 44771500 -32.092 -37.5112 -4.24858 -36.0666 29.3759 42.2451 -7.1143 42.8216 17.0001 TIMING: 44771500 CPU: 56435.8, 0.00926596/step Wall: 56435.8, 0.00926596/step, 13.4575 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44771500 1862.5697 10341.6146 6904.4777 98.5842 -81417.4996 432.3371 0.0000 0.0000 24303.3031 -37474.6133 308.8495 -61777.9163 -37302.2922 308.2951 59.3641 65.4363 349552.2953 3.6155 4.7613 PRESSURE: 44772000 -200.486 -186.554 87.8413 -186.554 284.069 -131.775 87.8413 -131.775 4.88526 GPRESSURE: 44772000 -176.599 -82.6617 244.958 -24.4631 335.312 -194.298 163.801 -55.8097 -8.44428 PRESSAVG: 44772000 -15.3774 35.1607 -51.3546 35.1607 24.1766 58.0991 -51.3546 58.0991 14.0535 GPRESSAVG: 44772000 -15.733 34.6348 -49.2644 36.7499 23.6956 59.1931 -51.0914 59.7333 13.0805 TIMING: 44772000 CPU: 56440.5, 0.00934252/step Wall: 56440.5, 0.00934252/step, 13.5674 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44772000 1913.8865 10489.3924 6881.0260 84.6285 -81562.4381 645.0725 0.0000 0.0000 24386.9779 -37161.4542 309.9129 -61548.4321 -36987.0389 309.0175 29.4893 50.0897 348915.1876 7.6176 7.0144 LDB: ============= START OF LOAD BALANCING ============== 56443.9 LDB: ============== END OF LOAD BALANCING =============== 56443.9 LDB: =============== DONE WITH MIGRATION ================ 56443.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56444.3 LDB: Largest compute 1338 load 0.045269 is 13.8% of average load 0.328545 LDB: Average compute 0.011233 is 3.4% of average load 0.328545 LDB: TIME 56444.3 LOAD: AVG 0.328545 MAX 0.355146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56444.3 LOAD: AVG 0.328545 MAX 0.355146 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56444.3 LOAD: AVG 0.328545 MAX 0.3464 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56444.3 LDB: =============== DONE WITH MIGRATION ================ 56444.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44772500 28.8816 227.579 -46.0772 227.579 -79.0147 100.151 -46.0772 100.151 354.406 GPRESSURE: 44772500 1.3401 177.306 -63.9579 146.686 13.4622 144.728 76.165 256.817 387.891 PRESSAVG: 44772500 -59.3766 -17.5065 33.3484 -17.5065 72.8233 82.727 33.3484 82.727 9.10179 GPRESSAVG: 44772500 -59.9766 -19.0379 32.9671 -19.2999 72.8995 81.2315 32.3288 83.3601 8.95199 TIMING: 44772500 CPU: 56445.1, 0.00926804/step Wall: 56445.1, 0.00926804/step, 13.458 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44772500 1862.7746 10319.1995 6938.2474 101.9059 -81545.2514 717.5983 0.0000 0.0000 24390.9947 -37214.5309 309.9639 -61605.5256 -37049.0534 309.9219 101.4243 134.2312 348340.6212 7.5161 7.2916 PRESSURE: 44773000 30.4503 -24.0745 145.443 -24.0745 -72.6299 248.173 145.443 248.173 -307.509 GPRESSURE: 44773000 167.713 18.5779 311.081 -42.2401 -126.164 316.603 112.98 207.673 -317.807 PRESSAVG: 44773000 -38.2582 48.6394 -26.5255 48.6394 75.3278 46.7901 -26.5255 46.7901 -10.0292 GPRESSAVG: 44773000 -36.9705 47.6888 -24.8864 48.7946 74.114 46.3708 -26.5505 44.3229 -9.74825 TIMING: 44773000 CPU: 56449.8, 0.00923259/step Wall: 56449.8, 0.00923259/step, 13.4052 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44773000 1895.8955 10468.6019 6912.7184 92.6790 -81285.3427 536.6276 0.0000 0.0000 24213.9706 -37164.8496 307.7143 -61378.8202 -36981.8731 310.2505 -116.5629 -92.0860 351372.0259 9.0135 9.1317 PRESSURE: 44773500 103.74 128.946 293.743 128.946 270.883 -370.263 293.743 -370.263 -393.713 GPRESSURE: 44773500 -10.1836 206.601 199.335 37.3358 178.463 -370.329 134.738 -260.8 -180.596 PRESSAVG: 44773500 -20.0379 -30.8289 7.72887 -30.8289 24.952 -41.3782 7.72887 -41.3782 3.66753 GPRESSAVG: 44773500 -18.0807 -31.096 6.75645 -28.7219 23.4861 -41.9655 6.80769 -42.3636 1.66031 TIMING: 44773500 CPU: 56454.4, 0.00920264/step Wall: 56454.4, 0.00920264/step, 13.3604 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44773500 1911.0865 10522.4488 6902.0387 98.4114 -81504.3344 764.4756 0.0000 0.0000 24252.6146 -37053.2589 308.2054 -61305.8735 -36880.7598 309.5539 -6.3633 -4.1056 350450.5326 2.8606 2.3552 LDB: ============= START OF LOAD BALANCING ============== 56458.7 LDB: ============== END OF LOAD BALANCING =============== 56458.7 LDB: =============== DONE WITH MIGRATION ================ 56458.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56459 LDB: Largest compute 454 load 0.044619 is 13.6% of average load 0.327408 LDB: Average compute 0.011228 is 3.4% of average load 0.327408 LDB: TIME 56459 LOAD: AVG 0.327408 MAX 0.349903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56459 LOAD: AVG 0.327408 MAX 0.349903 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56459 LOAD: AVG 0.327408 MAX 0.344579 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56459 LDB: =============== DONE WITH MIGRATION ================ 56459 Info: useSync: 1 useProxySync: 0 PRESSURE: 44774000 153.913 -108.982 33.1441 -108.982 181.404 -316.544 33.1441 -316.544 -85.7051 GPRESSURE: 44774000 113.017 -12.0667 161.981 -13.0644 200.185 -320.842 7.52858 -204.511 4.07438 PRESSAVG: 44774000 -86.8089 15.9766 9.08146 15.9766 11.9079 -0.0147501 9.08146 -0.0147501 -28.8171 GPRESSAVG: 44774000 -86.9461 16.7057 10.955 18.2681 11.7858 -0.993962 6.88831 -0.279314 -28.1585 TIMING: 44774000 CPU: 56459, 0.00922914/step Wall: 56459, 0.00922914/step, 13.3976 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44774000 1917.6836 10536.0457 6954.6321 79.7148 -81452.5961 581.5578 0.0000 0.0000 24370.9957 -37011.9665 309.7098 -61382.9622 -36832.7674 309.9586 83.2038 105.7586 350284.1658 -34.5727 -34.4396 PRESSURE: 44774500 -526.708 -147.943 -263.226 -147.943 -154.094 147.25 -263.226 147.25 -41.07 GPRESSURE: 44774500 -382.707 -169.814 -162.712 -268.192 -316.225 79.4418 -90.7587 257.095 -19.7121 PRESSAVG: 44774500 -30.2398 12.2782 56.6618 12.2782 37.4186 -45.8115 56.6618 -45.8115 11.8863 GPRESSAVG: 44774500 -31.7473 10.5634 55.8832 11.0099 37.6259 -47.1145 57.1657 -43.82 12.3983 TIMING: 44774500 CPU: 56463.6, 0.00923268/step Wall: 56463.6, 0.00923268/step, 13.4015 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44774500 1926.4177 10395.8033 6940.9986 97.9318 -81270.9183 448.8898 0.0000 0.0000 24344.8567 -37116.0205 309.3776 -61460.8771 -36935.2886 310.0575 -240.6240 -239.5479 351063.9796 6.3550 6.0923 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 91.0503 -88.7877 -18.1192 -88.7877 -487.98 -437.878 -18.1192 -437.878 -149.396 GPRESSURE: 44775000 43.2556 95.6602 -111.971 -239.919 -317.86 -543.692 109.743 -204.462 -166.627 PRESSAVG: 44775000 -22.084 7.94474 92.2679 7.94474 44.2969 -27.1781 92.2679 -27.1781 -13.0038 GPRESSAVG: 44775000 -22.6547 6.90367 91.7925 7.87052 43.6059 -27.6812 91.891 -26.9463 -12.9148 TIMING: 44775000 CPU: 56468.2, 0.00918642/step Wall: 56468.2, 0.00918642/step, 13.3331 hours remaining, 3914.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44775000 1910.5844 10452.2866 6894.9417 88.6227 -81149.7812 496.0506 0.0000 0.0000 24377.9626 -36929.3326 309.7983 -61307.2952 -36750.7533 310.5392 -182.1085 -147.0770 350681.1905 3.0697 2.6788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44775000 LDB: ============= START OF LOAD BALANCING ============== 56473.4 LDB: ============== END OF LOAD BALANCING =============== 56473.4 LDB: =============== DONE WITH MIGRATION ================ 56473.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56473.8 LDB: Largest compute 3083 load 0.042565 is 12.9% of average load 0.328965 LDB: Average compute 0.011271 is 3.4% of average load 0.328965 LDB: TIME 56473.8 LOAD: AVG 0.328965 MAX 0.350332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56473.8 LOAD: AVG 0.328965 MAX 0.350332 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56473.8 LOAD: AVG 0.328965 MAX 0.346414 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56473.8 LDB: =============== DONE WITH MIGRATION ================ 56473.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44775500 181.82 -440.818 544.48 -440.818 139.871 235.283 544.48 235.283 -154.065 GPRESSURE: 44775500 17.7136 -431.752 547.401 -417.896 211.53 112.184 496.577 248.241 -17.4058 PRESSAVG: 44775500 -33.1469 -34.4195 18.0376 -34.4195 9.95793 -22.1994 18.0376 -22.1994 -40.1657 GPRESSAVG: 44775500 -32.7676 -33.4554 16.267 -36.7693 9.48867 -26.914 21.1111 -21.6907 -39.5654 TIMING: 44775500 CPU: 56472.8, 0.00923081/step Wall: 56472.8, 0.00923081/step, 13.3962 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44775500 1891.5943 10471.1735 6882.1166 95.7183 -81124.9631 395.4130 0.0000 0.0000 24462.6954 -36926.2519 310.8751 -61388.9474 -36752.6183 310.4252 55.8752 70.6124 348405.8749 -21.1182 -20.9481 PRESSURE: 44776000 -8.21197 -155.113 -207.587 -155.113 277.31 83.9662 -207.587 83.9662 55.7463 GPRESSURE: 44776000 79.6534 -105.272 -162.387 -13.6667 234.252 79.7597 -14.9895 80.0938 66.2049 PRESSAVG: 44776000 48.8259 9.34722 22.0071 9.34722 1.05393 0.182877 22.0071 0.182877 -30.8706 GPRESSAVG: 44776000 47.671 10.8032 22.132 7.45951 1.08162 0.965835 22.4265 0.00134952 -31.0406 TIMING: 44776000 CPU: 56477.4, 0.00919542/step Wall: 56477.4, 0.00919542/step, 13.3436 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44776000 1869.1184 10545.5541 6898.7045 92.2477 -81467.8590 497.8171 0.0000 0.0000 24622.1544 -36942.2628 312.9015 -61564.4172 -36748.5757 311.0979 108.2814 126.7033 350121.3852 6.3364 5.9040 PRESSURE: 44776500 -192.121 -221.824 -111.107 -221.824 372.598 -28.1995 -111.107 -28.1995 139.302 GPRESSURE: 44776500 -62.6665 -239.123 -148.749 -193.149 381.251 68.7312 -88.7162 -64.7647 68.871 PRESSAVG: 44776500 -47.5591 -1.19782 11.1547 -1.19782 4.35227 -15.3787 11.1547 -15.3787 -6.10753 GPRESSAVG: 44776500 -45.9335 -0.627414 11.3202 -0.28298 3.02193 -17.5243 9.16237 -15.4513 -6.70162 TIMING: 44776500 CPU: 56482, 0.00918677/step Wall: 56482, 0.00918677/step, 13.3297 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44776500 1891.0421 10443.4043 6894.4222 84.4156 -81532.2239 663.2903 0.0000 0.0000 24390.2733 -37165.3762 309.9548 -61555.6494 -36985.4505 310.3914 106.5931 129.1519 350740.2964 -16.4381 -16.5377 LDB: ============= START OF LOAD BALANCING ============== 56488.1 LDB: ============== END OF LOAD BALANCING =============== 56488.1 LDB: =============== DONE WITH MIGRATION ================ 56488.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56488.5 LDB: Largest compute 1338 load 0.044017 is 13.4% of average load 0.328968 LDB: Average compute 0.011235 is 3.4% of average load 0.328968 LDB: TIME 56488.5 LOAD: AVG 0.328968 MAX 0.352406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56488.5 LOAD: AVG 0.328968 MAX 0.352406 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56488.5 LOAD: AVG 0.328968 MAX 0.346566 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56488.5 LDB: =============== DONE WITH MIGRATION ================ 56488.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44777000 855.52 147.706 307.341 147.706 486.545 31.8601 307.341 31.8601 641.043 GPRESSURE: 44777000 699.601 231.935 396.143 13.7549 604.308 -66.2271 141.019 -65.4457 701.222 PRESSAVG: 44777000 -53.1448 28.9495 -3.60805 28.9495 51.6114 -34.2506 -3.60805 -34.2506 0.754249 GPRESSAVG: 44777000 -53.2574 28.3582 -3.91791 29.2606 51.7307 -34.9418 -4.35986 -34.4077 0.198887 TIMING: 44777000 CPU: 56486.6, 0.00921996/step Wall: 56486.6, 0.00921996/step, 13.3766 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44777000 1927.6342 10554.1826 6958.9945 82.9259 -81839.9487 969.5183 0.0000 0.0000 24280.7966 -37065.8967 308.5635 -61346.6933 -36887.1114 310.2432 661.0362 668.3767 348937.8802 -0.2597 -0.4426 PRESSURE: 44777500 -123.903 3.19427 199.48 3.19427 24.2614 -205.947 199.48 -205.947 344.809 GPRESSURE: 44777500 -99.0672 -49.5667 143.118 -67.6147 -15.3393 -52.3066 45.6012 -145.494 391.607 PRESSAVG: 44777500 -38.675 15.3196 62.6974 15.3196 49.1081 -14.8029 62.6974 -14.8029 0.455791 GPRESSAVG: 44777500 -39.9907 14.5863 61.9538 13.9907 49.2373 -13.7346 63.4873 -14.3655 0.539427 TIMING: 44777500 CPU: 56491.2, 0.00919358/step Wall: 56491.2, 0.00919358/step, 13.3371 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44777500 1849.6246 10486.4446 6974.7036 88.5652 -81421.8913 600.4264 0.0000 0.0000 24267.5258 -37154.6011 308.3949 -61422.1269 -36974.2580 310.6737 81.7225 92.4001 350304.8727 3.6296 3.2620 PRESSURE: 44778000 -784.924 -93.7926 -73.7172 -93.7926 -58.1585 -54.9183 -73.7172 -54.9183 35.1453 GPRESSURE: 44778000 -784.876 61.8231 -103.49 -77.7502 10.2 -27.5658 -330.333 -50.9611 18.2838 PRESSAVG: 44778000 22.4883 -13.6098 -20.3192 -13.6098 24.387 5.98151 -20.3192 5.98151 -11.085 GPRESSAVG: 44778000 24.0576 -13.7694 -19.5313 -12.2618 23.4421 7.18452 -19.6842 5.83042 -9.79861 TIMING: 44778000 CPU: 56495.8, 0.00921438/step Wall: 56495.8, 0.00921438/step, 13.366 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44778000 1947.4984 10468.6290 6904.9443 86.5286 -81683.8435 645.7151 0.0000 0.0000 24461.8891 -37168.6389 310.8649 -61630.5280 -36995.6148 309.7561 -269.3124 -252.1308 350691.7080 11.9301 12.5670 PRESSURE: 44778500 -56.9038 -3.79918 161.699 -3.79918 -194.107 -21.1884 161.699 -21.1884 147.778 GPRESSURE: 44778500 -99.5666 138.829 93.3614 28.6684 -53.1091 0.99917 38.1039 -148.914 80.0475 PRESSAVG: 44778500 -5.79862 25.7616 29.3231 25.7616 42.887 -21.2726 29.3231 -21.2726 -12.1468 GPRESSAVG: 44778500 -6.50636 27.2984 27.3319 26.4564 44.1144 -20.3632 27.7623 -22.1242 -13.7021 TIMING: 44778500 CPU: 56500.4, 0.00920643/step Wall: 56500.4, 0.00920643/step, 13.3532 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44778500 1877.9759 10535.0161 6862.9422 89.7610 -81510.3040 599.8137 0.0000 0.0000 24280.0654 -37264.7297 308.5542 -61544.7952 -37086.9986 310.0659 -34.4107 -24.2094 351235.3491 8.3138 7.9686 LDB: ============= START OF LOAD BALANCING ============== 56502.9 LDB: ============== END OF LOAD BALANCING =============== 56502.9 LDB: =============== DONE WITH MIGRATION ================ 56502.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56503.2 LDB: Largest compute 1338 load 0.043039 is 13.1% of average load 0.328589 LDB: Average compute 0.011192 is 3.4% of average load 0.328589 LDB: TIME 56503.2 LOAD: AVG 0.328589 MAX 0.360126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56503.2 LOAD: AVG 0.328589 MAX 0.360126 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56503.2 LOAD: AVG 0.328589 MAX 0.346222 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56503.2 LDB: =============== DONE WITH MIGRATION ================ 56503.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44779000 100.573 1.80565 -2.24085 1.80565 -530.528 -26.1367 -2.24084 -26.1367 -216.811 GPRESSURE: 44779000 58.8794 -96.7711 1.80595 -1.04997 -478.138 -105.296 154.414 91.773 -170.846 PRESSAVG: 44779000 -0.365569 42.359 54.2182 42.359 -1.99008 -99.6944 54.2182 -99.6944 16.1554 GPRESSAVG: 44779000 0.209702 42.8505 56.2255 42.168 -1.56129 -99.5367 54.6533 -97.5734 16.1186 TIMING: 44779000 CPU: 56505, 0.0092793/step Wall: 56505, 0.0092793/step, 13.4576 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44779000 1876.8435 10437.8399 6891.9292 89.4874 -81682.2443 688.4227 0.0000 0.0000 24301.7834 -37395.9382 308.8302 -61697.7216 -37214.5450 309.6735 -215.5884 -196.7016 350199.6032 4.5999 4.9223 PRESSURE: 44779500 -391.579 115.374 -124.528 115.374 -90.0926 156.393 -124.528 156.393 -435.159 GPRESSURE: 44779500 -237.477 10.5749 -144.456 9.36547 -123.594 162.955 -205.458 92.3275 -483.167 PRESSAVG: 44779500 -4.342 42.8651 82.2985 42.8651 57.9523 -30.3808 82.2985 -30.3808 7.58718 GPRESSAVG: 44779500 -3.83351 41.6999 81.4851 44.3018 58.4942 -31.115 80.6705 -30.7194 7.06978 TIMING: 44779500 CPU: 56509.7, 0.00928909/step Wall: 56509.7, 0.00928909/step, 13.4705 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44779500 1855.8637 10434.1305 6914.2356 99.0513 -81654.7786 605.5156 0.0000 0.0000 24403.2999 -37342.6821 310.1203 -61745.9820 -37163.3271 309.3186 -305.6102 -281.4127 349903.8643 20.3991 20.5768 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 111.188 299.218 -210.808 299.218 411.671 -229.377 -210.808 -229.377 -302.306 GPRESSURE: 44780000 42.3809 129.33 -50.2749 303.234 449.375 -81.5078 -130.2 -241.656 -237.158 PRESSAVG: 44780000 67.4241 45.0931 -6.68938 45.0931 2.64406 13.8455 -6.68938 13.8455 22.3525 GPRESSAVG: 44780000 66.3153 44.4248 -5.63179 44.0657 2.34095 12.2925 -7.33742 13.3724 23.4371 TIMING: 44780000 CPU: 56514.3, 0.00931019/step Wall: 56514.3, 0.00931019/step, 13.4998 hours remaining, 3914.058594 MB of memory 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 1901.2084 10352.0241 6865.0189 82.4397 -81595.6159 779.1426 0.0000 0.0000 24246.0647 -37369.7176 308.1221 -61615.7824 -37181.9547 308.7488 73.5178 84.8660 349050.1455 30.8069 30.6978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44780000 LDB: ============= START OF LOAD BALANCING ============== 56517.7 LDB: ============== END OF LOAD BALANCING =============== 56517.7 LDB: =============== DONE WITH MIGRATION ================ 56517.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56518.1 LDB: Largest compute 3083 load 0.044383 is 13.6% of average load 0.327549 LDB: Average compute 0.011218 is 3.4% of average load 0.327549 LDB: TIME 56518.1 LOAD: AVG 0.327549 MAX 0.354382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56518.1 LOAD: AVG 0.327549 MAX 0.354382 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56518.1 LOAD: AVG 0.327549 MAX 0.345295 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56518.1 LDB: =============== DONE WITH MIGRATION ================ 56518.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44780500 -275.057 227.392 -591.87 227.392 490.235 -461.815 -591.87 -461.815 -60.5414 GPRESSURE: 44780500 -147.819 209.705 -491.259 198.243 445.453 -454.408 -585.924 -532.216 -18.4823 PRESSAVG: 44780500 -8.91827 36.9217 -5.85687 36.9217 2.22834 -31.8308 -5.85687 -31.8308 16.0492 GPRESSAVG: 44780500 -10.6943 36.0848 -5.81584 39.0747 2.3021 -29.5682 -4.31067 -30.4402 15.9378 TIMING: 44780500 CPU: 56519, 0.00925805/step Wall: 56519, 0.00925805/step, 13.4229 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44780500 1927.9607 10294.0176 6874.9835 98.9801 -81854.2851 834.0090 0.0000 0.0000 24587.2903 -37237.0440 312.4585 -61824.3342 -37046.8741 309.8661 51.5456 93.0505 349627.0646 3.1198 2.5152 PRESSURE: 44781000 336.654 14.8213 316.572 14.8213 460.876 93.9352 316.572 93.9352 687.768 GPRESSURE: 44781000 400.309 -58.7559 352.633 112.444 425.416 -53.6864 211.023 -91.4465 686.444 PRESSAVG: 44781000 -16.5631 68.2119 -2.62188 68.2119 34.3534 -32.6615 -2.62188 -32.6615 29.1905 GPRESSAVG: 44781000 -16.3163 65.4122 -2.14609 69.0125 33.0034 -31.5616 -4.41133 -33.4528 27.6861 TIMING: 44781000 CPU: 56523.6, 0.0092634/step Wall: 56523.6, 0.0092634/step, 13.4294 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44781000 1901.5092 10408.9988 6822.3533 85.6630 -81907.8761 848.7901 0.0000 0.0000 24460.4994 -37380.0624 310.8472 -61840.5619 -37196.6686 310.1493 495.0993 504.0562 349508.0854 15.6603 14.7911 PRESSURE: 44781500 229.703 -0.253505 -169.77 -0.253505 -142.797 -199.635 -169.77 -199.635 311.774 GPRESSURE: 44781500 130.979 5.9936 -168.755 -68.2248 26.7984 -193.713 -179.37 -160.046 290.073 PRESSAVG: 44781500 -23.098 50.3885 1.82099 50.3885 47.4035 -55.7956 1.82099 -55.7956 2.72334 GPRESSAVG: 44781500 -23.3064 52.5908 2.68736 52.0133 48.5613 -57.0876 2.04729 -56.9533 2.61566 TIMING: 44781500 CPU: 56528.2, 0.00926839/step Wall: 56528.2, 0.00926839/step, 13.4353 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44781500 1946.5447 10458.6931 6900.6944 105.8825 -81672.5252 693.8312 0.0000 0.0000 24548.6037 -37018.2756 311.9668 -61566.8793 -36838.6472 309.8610 132.8931 149.2835 350410.4279 9.0096 9.2902 LDB: ============= START OF LOAD BALANCING ============== 56532.6 LDB: ============== END OF LOAD BALANCING =============== 56532.6 LDB: =============== DONE WITH MIGRATION ================ 56532.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56532.9 LDB: Largest compute 3083 load 0.043176 is 13.2% of average load 0.326133 LDB: Average compute 0.011180 is 3.4% of average load 0.326133 LDB: TIME 56532.9 LOAD: AVG 0.326133 MAX 0.349404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56532.9 LOAD: AVG 0.326133 MAX 0.349404 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56532.9 LOAD: AVG 0.326133 MAX 0.343637 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56532.9 LDB: =============== DONE WITH MIGRATION ================ 56532.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44782000 -584.92 251.534 -393.059 251.534 -209.764 -49.4058 -393.059 -49.4058 -664.709 GPRESSURE: 44782000 -623.52 258.045 -319.478 87.5603 -14.7405 -114.446 -578.808 125.799 -752.813 PRESSAVG: 44782000 -73.8994 33.8031 -57.6317 33.8031 18.3447 -15.4385 -57.6317 -15.4385 9.06364 GPRESSAVG: 44782000 -73.7469 33.8759 -56.712 35.3442 18.4773 -15.0278 -58.5367 -15.1084 11.0183 TIMING: 44782000 CPU: 56532.9, 0.00927193/step Wall: 56532.9, 0.00927193/step, 13.4391 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44782000 1958.8775 10357.1345 6889.7110 69.8098 -81391.0237 496.1462 0.0000 0.0000 24326.8589 -37292.4858 309.1489 -61619.3447 -37111.7607 310.3491 -486.4644 -463.6912 352438.5143 -15.4970 -14.7504 PRESSURE: 44782500 621.625 146.114 -213.379 146.114 -641.873 -81.5719 -213.379 -81.5719 544.781 GPRESSURE: 44782500 516.354 18.0635 -168.454 251.628 -486.064 91.5861 -232.228 -33.7864 480.676 PRESSAVG: 44782500 -5.37726 26.4415 -33.448 26.4415 -81.6491 -1.17431 -33.448 -1.17431 -7.45591 GPRESSAVG: 44782500 -5.30707 26.0978 -34.0817 27.0026 -80.8653 -2.8535 -30.8371 0.398091 -7.66921 TIMING: 44782500 CPU: 56537.5, 0.0093379/step Wall: 56537.5, 0.0093379/step, 13.5335 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44782500 1863.8798 10425.4562 6919.0095 81.4932 -81743.6581 771.6122 0.0000 0.0000 24382.9585 -37299.2488 309.8618 -61682.2073 -37131.6382 308.6744 174.8440 170.3218 350365.6512 -31.4941 -31.2805 PRESSURE: 44783000 -161.63 361.136 -300.447 361.136 -118.893 -337.848 -300.447 -337.848 -735.086 GPRESSURE: 44783000 -131.823 387.946 -80.5596 338.944 -93.8876 -328.846 -216.608 -418.348 -704.926 PRESSAVG: 44783000 97.0594 7.45168 23.9476 7.45168 -79.2217 -34.3593 23.9476 -34.3593 -14.276 GPRESSAVG: 44783000 97.0588 9.31155 23.77 5.84504 -78.6763 -32.9401 25.3127 -34.0752 -14.1827 TIMING: 44783000 CPU: 56542.2, 0.00927394/step Wall: 56542.2, 0.00927394/step, 13.4395 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44783000 1920.5296 10425.5114 6922.2980 96.2029 -81725.0046 713.6433 0.0000 0.0000 24195.1079 -37451.7116 307.4746 -61646.8195 -37275.1994 308.8468 -338.5361 -310.2121 349214.7335 1.1872 1.3999 LDB: ============= START OF LOAD BALANCING ============== 56547.4 LDB: ============== END OF LOAD BALANCING =============== 56547.4 LDB: =============== DONE WITH MIGRATION ================ 56547.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56547.8 LDB: Largest compute 1338 load 0.043472 is 13.2% of average load 0.328860 LDB: Average compute 0.011231 is 3.4% of average load 0.328860 LDB: TIME 56547.8 LOAD: AVG 0.32886 MAX 0.355673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56547.8 LOAD: AVG 0.32886 MAX 0.355673 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56547.8 LOAD: AVG 0.32886 MAX 0.34673 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56547.8 LDB: =============== DONE WITH MIGRATION ================ 56547.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44783500 267.806 -159.918 50.7515 -159.918 -221.077 16.6454 50.7515 16.6454 -529.58 GPRESSURE: 44783500 96.6402 -102.952 -89.4488 119.083 -36.8122 -61.4161 99.2007 47.6261 -516.285 PRESSAVG: 44783500 30.4961 21.4886 1.85216 21.4886 -41.6294 -19.0608 1.85216 -19.0608 -46.5621 GPRESSAVG: 44783500 30.3136 22.3229 0.806987 23.1491 -43.3988 -19.1666 -2.39286 -17.0093 -45.6947 TIMING: 44783500 CPU: 56546.8, 0.00928934/step Wall: 56546.8, 0.00928935/step, 13.4605 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44783500 1892.0389 10409.4287 6924.6027 92.5656 -81628.0107 613.1981 0.0000 0.0000 24470.5395 -37225.6373 310.9748 -61696.1768 -37047.7746 309.5504 -160.9503 -152.1522 350588.3573 -19.2318 -19.5933 PRESSURE: 44784000 -290.461 163.838 70.6526 163.838 404.148 -403.73 70.6526 -403.73 166.026 GPRESSURE: 44784000 -138.799 85.6131 163.175 220.648 320.477 -310.659 116.747 -429.919 206.505 PRESSAVG: 44784000 67.4396 19.2805 -3.06523 19.2805 15.118 -41.0925 -3.06523 -41.0925 16.3329 GPRESSAVG: 44784000 69.4427 19.9473 -0.777819 19.3593 13.0329 -40.3597 -4.18221 -40.9686 17.14 TIMING: 44784000 CPU: 56551.4, 0.00920853/step Wall: 56551.4, 0.00920853/step, 13.3421 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44784000 1887.2108 10282.7197 6870.4793 84.5173 -81097.5577 516.8090 0.0000 0.0000 24402.7950 -37053.0267 310.1139 -61455.8217 -36874.1121 310.5231 93.2375 129.3945 350966.7322 32.9635 33.2052 PRESSURE: 44784500 156.349 363.497 229.31 363.497 313.183 197.648 229.31 197.648 -105.446 GPRESSURE: 44784500 155.151 388.263 154.466 138.192 377.258 241.397 292.594 164.564 -67.9089 PRESSAVG: 44784500 7.28943 41.2844 -2.14677 41.2844 10.4878 0.764738 -2.14677 0.764738 12.3936 GPRESSAVG: 44784500 9.3415 40.8081 -2.95137 40.4849 11.345 -0.277157 -2.2362 0.172276 11.8101 TIMING: 44784500 CPU: 56556, 0.0092252/step Wall: 56556, 0.0092252/step, 13.365 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44784500 1927.6013 10415.3718 6928.0650 95.5578 -81646.4860 745.9016 0.0000 0.0000 24504.9618 -37029.0266 311.4122 -61533.9885 -36846.2120 309.4984 121.3622 154.8332 349206.7666 10.0570 10.8322 LDB: ============= START OF LOAD BALANCING ============== 56562.2 LDB: ============== END OF LOAD BALANCING =============== 56562.2 LDB: =============== DONE WITH MIGRATION ================ 56562.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56562.6 LDB: Largest compute 3083 load 0.043124 is 13.1% of average load 0.328475 LDB: Average compute 0.011215 is 3.4% of average load 0.328475 LDB: TIME 56562.6 LOAD: AVG 0.328475 MAX 0.357578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56562.6 LOAD: AVG 0.328475 MAX 0.357578 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56562.6 LOAD: AVG 0.328475 MAX 0.346283 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56562.6 LDB: =============== DONE WITH MIGRATION ================ 56562.6 Info: useSync: 1 useProxySync: 0 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 -511.936 -103.186 238.952 -103.186 437.692 243.778 238.952 243.778 -312.978 GPRESSURE: 44785000 -430.569 -10.5365 70.4419 -77.1437 426.931 245.735 268.414 362.799 -310.159 PRESSAVG: 44785000 6.19495 11.445 4.29839 11.445 12.813 12.8585 4.29839 12.8585 -19.1995 GPRESSAVG: 44785000 5.03423 13.3834 3.84365 9.83043 12.982 13.6467 4.10952 11.6705 -18.7928 TIMING: 44785000 CPU: 56560.7, 0.00926577/step Wall: 56560.7, 0.00926577/step, 13.4225 hours remaining, 3914.058594 MB of memory 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 1881.5031 10484.5243 6881.9212 92.0348 -81224.1983 514.3162 0.0000 0.0000 24380.8527 -36989.0459 309.8350 -61369.8986 -36814.2550 310.3800 -129.0741 -104.5989 350873.8578 -0.0639 -0.2589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44785000 PRESSURE: 44785500 -273.153 -11.5494 -106.887 -11.5494 -304.14 216.331 -106.887 216.331 -214.502 GPRESSURE: 44785500 -216.942 13.7655 -171.655 -75.3769 -104.89 322.363 -197.843 212.065 -342.357 PRESSAVG: 44785500 -1.20744 14.6299 67.3682 14.6299 14.4001 42.0357 67.3682 42.0357 19.6308 GPRESSAVG: 44785500 -1.78873 14.1647 68.3426 15.1118 14.5829 44.3532 65.202 41.8241 20.7662 TIMING: 44785500 CPU: 56565.3, 0.00927535/step Wall: 56565.3, 0.00927535/step, 13.4351 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44785500 1834.9767 10372.2300 6918.8753 88.5682 -81132.1566 480.4666 0.0000 0.0000 24471.3366 -36965.7031 310.9849 -61437.0397 -36774.9506 309.7137 -263.9316 -221.3964 350733.7734 10.9411 11.1868 PRESSURE: 44786000 21.0561 218.129 -404.135 218.129 -53.7938 283.03 -404.135 283.03 -358.788 GPRESSURE: 44786000 -20.628 192.555 -203.643 3.48909 100.906 302.686 -172.544 161.6 -384.859 PRESSAVG: 44786000 29.335 49.3214 -28.0126 49.3214 -23.3636 10.7993 -28.0126 10.7993 -21.9739 GPRESSAVG: 44786000 30.2321 49.5287 -29.5356 49.3145 -24.0954 10.0995 -26.6338 9.26508 -22.4939 TIMING: 44786000 CPU: 56569.9, 0.00925906/step Wall: 56569.9, 0.00925906/step, 13.4102 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44786000 1899.0724 10505.7023 6875.3150 95.4916 -81130.1698 516.3519 0.0000 0.0000 24333.7371 -36904.4994 309.2363 -61238.2365 -36724.7718 311.2424 -130.5084 -101.5269 351336.0840 -5.3342 -5.4524 PRESSURE: 44786500 373.675 -119.061 -477.345 -119.061 -473.794 93.1543 -477.345 93.1543 -429.708 GPRESSURE: 44786500 340.071 -225.56 -463.422 -75.0779 -397.401 126.797 -445.08 -0.0685452 -380.042 PRESSAVG: 44786500 -39.1099 -7.45518 -48.7378 -7.45518 57.3952 -22.1617 -48.7378 -22.1617 -31.1182 GPRESSAVG: 44786500 -39.126 -9.34124 -48.6697 -8.58888 57.3406 -21.4146 -49.8706 -23.9295 -30.7717 TIMING: 44786500 CPU: 56574.6, 0.00925293/step Wall: 56574.6, 0.00925293/step, 13.4 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44786500 1958.0368 10347.1072 6930.3294 84.1610 -81352.3912 606.0128 0.0000 0.0000 24450.3919 -36976.3521 310.7188 -61426.7439 -36791.9406 310.6798 -176.6091 -145.7907 350472.3928 -4.2776 -4.1857 LDB: ============= START OF LOAD BALANCING ============== 56577 LDB: ============== END OF LOAD BALANCING =============== 56577 LDB: =============== DONE WITH MIGRATION ================ 56577 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56577.4 LDB: Largest compute 1184 load 0.042672 is 13.0% of average load 0.328723 LDB: Average compute 0.011232 is 3.4% of average load 0.328723 LDB: TIME 56577.4 LOAD: AVG 0.328723 MAX 0.355419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56577.4 LOAD: AVG 0.328723 MAX 0.355419 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56577.4 LOAD: AVG 0.328723 MAX 0.346491 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56577.4 LDB: =============== DONE WITH MIGRATION ================ 56577.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44787000 280.628 68.1445 -49.7074 68.1445 30.6839 -159.876 -49.7074 -159.876 -176.931 GPRESSURE: 44787000 290.414 227.313 -10.8154 -88.0437 171.835 -316.769 -125.163 -30.906 -210.685 PRESSAVG: 44787000 -19.8495 20.8942 -65.5514 20.8942 16.7159 48.7235 -65.5514 48.7235 -14.7353 GPRESSAVG: 44787000 -19.3594 22.249 -66.9722 22.4533 16.3785 48.4683 -64.0549 50.0081 -15.6696 TIMING: 44787000 CPU: 56579.2, 0.00924387/step Wall: 56579.2, 0.00924387/step, 13.3856 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44787000 1947.9682 10422.2575 6886.3318 94.9038 -81478.7489 757.8347 0.0000 0.0000 24322.7039 -37046.7489 309.0961 -61369.4528 -36868.9930 310.1981 44.7936 83.8546 350767.7728 -5.9563 -6.2168 PRESSURE: 44787500 -163.529 170.922 -210.092 170.922 -261.818 -76.9259 -210.092 -76.9259 12.2079 GPRESSURE: 44787500 -98.8715 203.146 -173.99 209.63 -207.377 -16.6977 -208.794 -55.2585 -29.2993 PRESSAVG: 44787500 -14.5556 4.98244 9.71133 4.98244 -13.436 48.2466 9.71133 48.2466 1.17762 GPRESSAVG: 44787500 -14.4777 4.77286 12.9018 5.085 -14.007 49.3691 9.7349 45.6338 2.09477 TIMING: 44787500 CPU: 56583.8, 0.00928538/step Wall: 56583.8, 0.00928538/step, 13.4445 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44787500 1916.5790 10491.7218 6867.8696 93.4236 -81303.8383 621.3398 0.0000 0.0000 24376.2067 -36936.6978 309.7760 -61312.9045 -36754.8504 310.5181 -137.7129 -111.8492 350706.5218 -8.9380 -8.7966 PRESSURE: 44788000 -194.191 187.454 183.022 187.454 -491.406 -34.7383 183.022 -34.7383 -232.016 GPRESSURE: 44788000 -131.569 88.9093 44.5565 197.267 -431.937 5.31893 125.702 -18.7612 -221.678 PRESSAVG: 44788000 15.8362 11.3371 3.5177 11.3371 -6.50296 16.5649 3.5177 16.5649 27.838 GPRESSAVG: 44788000 12.8359 11.4313 2.72865 13.9303 -5.27648 14.8971 2.61686 18.4143 27.668 TIMING: 44788000 CPU: 56588.5, 0.00927025/step Wall: 56588.5, 0.00927025/step, 13.4213 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44788000 1947.4444 10486.0287 6881.3994 88.0086 -81352.5282 694.6731 0.0000 0.0000 24328.8645 -36926.1094 309.1744 -61254.9740 -36742.5343 311.0395 -305.8710 -261.7282 350000.3874 12.3904 11.7425 LDB: ============= START OF LOAD BALANCING ============== 56591.8 LDB: ============== END OF LOAD BALANCING =============== 56591.8 LDB: =============== DONE WITH MIGRATION ================ 56591.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56592.2 LDB: Largest compute 1338 load 0.042385 is 12.9% of average load 0.329346 LDB: Average compute 0.011274 is 3.4% of average load 0.329346 LDB: TIME 56592.2 LOAD: AVG 0.329346 MAX 0.352614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56592.2 LOAD: AVG 0.329346 MAX 0.352614 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56592.2 LOAD: AVG 0.329346 MAX 0.346456 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56592.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56592.2 PRESSURE: 44788500 94.0504 3.32557 43.777 3.32557 -93.8247 -334.211 43.777 -334.211 460.566 GPRESSURE: 44788500 110.871 -140.57 70.1976 303.784 -136.153 -185.836 105.441 -476.531 475.835 PRESSAVG: 44788500 59.1574 0.391634 -22.7789 0.391634 -35.8212 13.7899 -22.7789 13.7899 18.4612 GPRESSAVG: 44788500 59.7104 1.29482 -22.5031 0.484557 -38.1296 13.3238 -22.8561 11.3629 18.8939 TIMING: 44788500 CPU: 56593.1, 0.00924015/step Wall: 56593.1, 0.00924015/step, 13.3764 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44788500 1889.0334 10465.1451 6890.4104 87.9657 -81377.3924 669.8582 0.0000 0.0000 24215.6591 -37159.3206 307.7357 -61374.9797 -36988.3962 310.3739 153.5971 150.1845 350550.0371 13.9325 13.4916 PRESSURE: 44789000 -715.139 212.696 -30.0649 212.696 -470.562 -178.13 -30.0649 -178.13 -143.178 GPRESSURE: 44789000 -729.408 352.213 -10.2891 145.119 -437.049 -217.103 -120.643 -26.4257 -178.992 PRESSAVG: 44789000 30.6371 14.2928 -13.672 14.2928 -15.4433 -12.0266 -13.672 -12.0266 18.5065 GPRESSAVG: 44789000 29.0154 16.7667 -14.7734 14.7583 -16.3393 -12.2299 -13.7464 -9.97623 17.6507 TIMING: 44789000 CPU: 56597.7, 0.00924824/step Wall: 56597.7, 0.00924824/step, 13.3868 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44789000 1903.5118 10387.5469 6902.0088 95.2513 -81122.6220 355.7161 0.0000 0.0000 24440.7000 -37037.8872 310.5956 -61478.5871 -36858.4341 309.6116 -442.9594 -448.4830 351191.1832 11.2334 10.1089 PRESSURE: 44789500 -1191.45 221.739 213.402 221.739 -732.095 -171.114 213.402 -171.114 -462.068 GPRESSURE: 44789500 -1241.59 67.7999 115.473 168.591 -739.497 -89.7317 94.267 -237.072 -424.393 PRESSAVG: 44789500 -46.7994 -9.30281 15.3455 -9.30281 12.8985 -28.8058 15.3455 -28.8058 4.47692 GPRESSAVG: 44789500 -45.8384 -9.55881 14.3178 -8.26253 12.1591 -28.0252 13.8546 -28.7369 5.28383 TIMING: 44789500 CPU: 56602.3, 0.00924157/step Wall: 56602.3, 0.00924157/step, 13.3759 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44789500 1937.4849 10474.0258 6878.6030 82.3225 -81067.0772 390.2010 0.0000 0.0000 24699.3806 -36605.0594 313.8829 -61304.4399 -36423.4144 311.1086 -795.2053 -801.8275 351086.3007 -9.8080 -9.4652 LDB: ============= START OF LOAD BALANCING ============== 56606.6 LDB: ============== END OF LOAD BALANCING =============== 56606.6 LDB: =============== DONE WITH MIGRATION ================ 56606.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56607 LDB: Largest compute 454 load 0.048334 is 14.7% of average load 0.329145 LDB: Average compute 0.011225 is 3.4% of average load 0.329145 LDB: TIME 56607 LOAD: AVG 0.329145 MAX 0.35323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56607 LOAD: AVG 0.329145 MAX 0.35323 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56607 LOAD: AVG 0.329145 MAX 0.346998 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56607 LDB: =============== DONE WITH MIGRATION ================ 56607 Info: useSync: 1 useProxySync: 0 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 -455.388 -347.953 -138.283 -347.953 -55.239 118.993 -138.283 118.993 -122.643 GPRESSURE: 44790000 -507.94 -229.884 -45.1812 -247.954 34.8858 43.8741 -24.208 -9.27544 -105.118 PRESSAVG: 44790000 -0.63997 1.5263 20.2282 1.5263 3.96457 -4.81464 20.2282 -4.81464 -27.951 GPRESSAVG: 44790000 1.20539 2.80367 19.9611 2.90254 3.19298 -5.69859 20.2671 -4.72238 -27.4852 TIMING: 44790000 CPU: 56607, 0.00928714/step Wall: 56607, 0.00928714/step, 13.4405 hours remaining, 3914.058594 MB of memory 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 1967.0000 10512.5441 6886.3706 85.5971 -81288.4085 555.0399 0.0000 0.0000 24397.0828 -36884.7739 310.0413 -61281.8567 -36705.2965 311.7372 -211.0899 -192.7239 350452.5593 -8.2088 -7.6956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44790000 PRESSURE: 44790500 126.29 -284.454 270.328 -284.454 158.351 141.769 270.328 141.769 -159.49 GPRESSURE: 44790500 110.26 -389.597 125.857 -353.726 218.471 192.213 273.572 -13.4906 -40.6821 PRESSAVG: 44790500 -10.6104 24.1677 57.9818 24.1677 65.1525 -27.9735 57.9818 -27.9735 -2.97812 GPRESSAVG: 44790500 -11.9171 23.8559 58.5215 24.0944 66.1615 -28.8612 59.9742 -29.2422 -2.17848 TIMING: 44790500 CPU: 56611.6, 0.00927556/step Wall: 56611.6, 0.00927556/step, 13.4225 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44790500 1895.4978 10452.6025 6843.6873 81.4487 -81223.2018 587.1601 0.0000 0.0000 24375.3622 -36987.4432 309.7653 -61362.8054 -36813.7938 311.0139 41.7173 96.0164 349325.0747 17.1880 17.3553 PRESSURE: 44791000 390.35 -127.049 52.3478 -127.049 300.037 38.9049 52.3478 38.9049 303.925 GPRESSURE: 44791000 296.155 -250.583 19.8287 -206.07 402.868 73.3704 8.14367 258.792 341.084 PRESSAVG: 44791000 7.69024 -26.4906 10.5348 -26.4906 10.1945 -19.3609 10.5348 -19.3609 28.3591 GPRESSAVG: 44791000 7.62539 -27.1386 11.6574 -23.1396 10.2075 -21.464 11.4959 -22.2647 27.4702 TIMING: 44791000 CPU: 56616.2, 0.00923678/step Wall: 56616.2, 0.00923678/step, 13.3651 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44791000 1891.6624 10389.9851 6887.0256 89.4969 -81757.9962 862.7121 0.0000 0.0000 24400.6480 -37236.4661 310.0866 -61637.1140 -37061.0116 309.7881 331.4376 346.7024 349798.7597 15.4146 15.1010 LDB: ============= START OF LOAD BALANCING ============== 56621.5 LDB: ============== END OF LOAD BALANCING =============== 56621.5 LDB: =============== DONE WITH MIGRATION ================ 56621.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56621.8 LDB: Largest compute 3083 load 0.045320 is 13.9% of average load 0.326860 LDB: Average compute 0.011177 is 3.4% of average load 0.326860 LDB: TIME 56621.8 LOAD: AVG 0.32686 MAX 0.350045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56621.8 LOAD: AVG 0.32686 MAX 0.350045 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56621.8 LOAD: AVG 0.32686 MAX 0.344559 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56621.8 LDB: =============== DONE WITH MIGRATION ================ 56621.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44791500 380.167 -247.706 34.6576 -247.706 -36.5329 -5.15586 34.6576 -5.15586 -312.784 GPRESSURE: 44791500 329.528 -206.67 97.868 -363.518 40.8678 -92.45 8.856 199.244 -345.766 PRESSAVG: 44791500 39.7583 -15.3424 68.535 -15.3424 -41.9226 -5.8354 68.535 -5.8354 -13.7828 GPRESSAVG: 44791500 40.2329 -13.6398 67.9262 -16.773 -43.1307 -5.47664 66.8015 -3.55698 -15.6328 TIMING: 44791500 CPU: 56620.9, 0.00927745/step Wall: 56620.9, 0.00927745/step, 13.4227 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44791500 1936.6340 10282.3174 6922.0472 88.0142 -81099.8402 406.6145 0.0000 0.0000 24475.2447 -36988.9682 311.0346 -61464.2129 -36806.2817 310.4856 10.2833 8.2099 351409.6714 -5.3157 -6.1769 PRESSURE: 44792000 -390.583 175.788 -243.684 175.788 198.725 327.33 -243.684 327.33 -264.972 GPRESSURE: 44792000 -484.88 299.916 -344.104 175.838 191.007 262.277 -59.3524 210.862 -72.5993 PRESSAVG: 44792000 31.1974 23.9736 -23.9552 23.9736 2.19758 33.7323 -23.9552 33.7323 -1.57717 GPRESSAVG: 44792000 31.7796 25.0335 -27.4724 22.2587 1.18252 35.4854 -23.722 31.367 -2.43004 TIMING: 44792000 CPU: 56625.5, 0.00921473/step Wall: 56625.5, 0.00921473/step, 13.3306 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44792000 1898.2497 10437.7914 6886.3540 78.1103 -81238.8679 421.5023 0.0000 0.0000 24440.1830 -37076.6770 310.5890 -61516.8601 -36904.8255 310.1192 -152.2768 -122.1574 351660.2500 10.6059 10.1774 PRESSURE: 44792500 58.2378 263.634 -42.403 263.634 227.553 406.895 -42.403 406.895 69.531 GPRESSURE: 44792500 112.551 211.554 -213.302 274.412 235.796 370.2 -50.2774 337.878 162.811 PRESSAVG: 44792500 -41.163 60.6465 -27.0223 60.6465 19.069 52.608 -27.0223 52.608 -34.7736 GPRESSAVG: 44792500 -40.5156 58.8629 -24.7641 61.8413 18.6667 52.3897 -29.5246 53.4686 -33.117 TIMING: 44792500 CPU: 56630.1, 0.00922814/step Wall: 56630.1, 0.00922814/step, 13.3488 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44792500 1888.9694 10346.4233 6913.8462 101.1877 -81221.9508 553.8339 0.0000 0.0000 24505.4654 -36912.2249 311.4186 -61417.6903 -36735.4095 310.4583 118.4408 170.3860 350070.2069 -18.9559 -18.3220 LDB: ============= START OF LOAD BALANCING ============== 56636.2 LDB: ============== END OF LOAD BALANCING =============== 56636.2 LDB: =============== DONE WITH MIGRATION ================ 56636.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56636.6 LDB: Largest compute 3083 load 0.045974 is 14.0% of average load 0.329379 LDB: Average compute 0.011249 is 3.4% of average load 0.329379 LDB: TIME 56636.6 LOAD: AVG 0.329379 MAX 0.351149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56636.6 LOAD: AVG 0.329379 MAX 0.351149 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56636.6 LOAD: AVG 0.329379 MAX 0.347089 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56636.6 LDB: =============== DONE WITH MIGRATION ================ 56636.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44793000 -5.25942 -137.954 36.4902 -137.954 47.155 360.999 36.4902 360.999 120.995 GPRESSURE: 44793000 47.4434 -131.715 152.79 -160.855 73.4779 361.722 81.1845 197.96 49.8132 PRESSAVG: 44793000 13.9187 38.0443 -69.7561 38.0443 -26.8419 44.2157 -69.7561 44.2157 8.60108 GPRESSAVG: 44793000 14.7106 39.1472 -70.9959 35.7479 -26.1231 45.5042 -70.0218 46.9426 8.267 TIMING: 44793000 CPU: 56634.7, 0.00926345/step Wall: 56634.7, 0.00926345/step, 13.3985 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44793000 1908.8330 10450.6729 6909.8734 98.8933 -81157.6379 480.2232 0.0000 0.0000 24406.8360 -36902.3062 310.1652 -61309.1422 -36723.6501 310.8589 54.2970 56.9115 349594.1657 -1.4407 -1.0485 PRESSURE: 44793500 -105.038 100.621 23.1725 100.621 328.722 298.356 23.1725 298.356 -39.1651 GPRESSURE: 44793500 -66.0996 -9.67143 66.026 278.365 357.464 285.515 -69.7336 68.0551 -17.857 PRESSAVG: 44793500 23.4076 -44.8327 -80.0613 -44.8327 -13.7228 -20.5779 -80.0613 -20.5779 14.8016 GPRESSAVG: 44793500 24.6441 -47.5969 -79.1585 -41.7155 -12.4811 -21.6181 -81.1733 -19.4549 15.7293 TIMING: 44793500 CPU: 56639.4, 0.00925351/step Wall: 56639.4, 0.00925351/step, 13.3829 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44793500 1939.7874 10545.7404 6849.1522 99.9141 -81302.9451 469.1353 0.0000 0.0000 24207.6115 -37191.6040 307.6335 -61399.2155 -37022.5106 309.8752 61.5065 91.1692 350749.1212 8.1621 9.2974 PRESSURE: 44794000 -156.717 90.318 139.12 90.318 -97.5915 101.769 139.12 101.769 -173.181 GPRESSURE: 44794000 -188.566 -9.78303 21.8625 309.346 -36.2074 72.6855 78.7766 201.45 -216.849 PRESSAVG: 44794000 7.66847 25.042 -52.2413 25.042 -16.3044 38.2432 -52.2413 38.2432 -6.44338 GPRESSAVG: 44794000 7.39039 23.3889 -55.1224 22.479 -17.5362 38.2143 -51.5924 38.9034 -6.07014 TIMING: 44794000 CPU: 56644, 0.00928629/step Wall: 56644, 0.00928629/step, 13.429 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44794000 1926.1091 10434.9977 6881.4087 105.6500 -81267.8809 437.9486 0.0000 0.0000 24420.6362 -37061.1307 310.3406 -61481.7669 -36889.9259 310.1875 -142.4966 -147.2074 350748.1736 -5.0264 -5.4053 PRESSURE: 44794500 554.975 -37.4184 19.2609 -37.4184 -274.018 181.226 19.2609 181.226 -43.9993 GPRESSURE: 44794500 368.706 100.971 -85.2421 -43.4618 -231.817 41.3939 -69.496 138.995 160.887 PRESSAVG: 44794500 46.078 -1.00841 -51.7891 -1.00841 1.655 -21.8619 -51.7891 -21.8619 -15.3753 GPRESSAVG: 44794500 45.5545 1.9946 -49.2612 -0.858458 -0.0106392 -22.8545 -52.5875 -23.5054 -16.639 TIMING: 44794500 CPU: 56648.6, 0.00930848/step Wall: 56648.6, 0.00930848/step, 13.4598 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44794500 1926.9504 10370.3832 6870.5845 73.7946 -81244.4401 614.9367 0.0000 0.0000 24325.9420 -37061.8487 309.1372 -61387.7907 -36894.2189 310.5310 78.9858 99.2589 349136.0157 10.7859 9.6349 LDB: ============= START OF LOAD BALANCING ============== 56651.1 LDB: ============== END OF LOAD BALANCING =============== 56651.1 LDB: =============== DONE WITH MIGRATION ================ 56651.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56651.5 LDB: Largest compute 1140 load 0.042765 is 13.0% of average load 0.327861 LDB: Average compute 0.011222 is 3.4% of average load 0.327861 LDB: TIME 56651.5 LOAD: AVG 0.327861 MAX 0.363525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56651.5 LOAD: AVG 0.327861 MAX 0.363525 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56651.5 LOAD: AVG 0.327861 MAX 0.345614 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56651.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56651.5 PRESSURE: 44795000 -195.247 -158.399 109.086 -158.399 115.844 28.2791 109.086 28.2791 -21.8061 GPRESSURE: 44795000 -209.5 -114.244 193.898 -340.903 148.916 133.02 24.6921 -99.5009 -32.537 PRESSAVG: 44795000 15.5075 -12.4015 -35.3549 -12.4015 17.0646 1.78818 -35.3549 1.78818 29.6582 GPRESSAVG: 44795000 13.1343 -12.2243 -37.1837 -11.1568 17.7866 3.00877 -34.1872 2.26191 29.3774 TIMING: 44795000 CPU: 56653.3, 0.00928086/step Wall: 56653.3, 0.00928086/step, 13.4186 hours remaining, 3914.058594 MB of memory 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 1881.5259 10550.6395 6918.8961 99.5025 -81259.0512 565.6657 0.0000 0.0000 24442.1831 -36800.6384 310.6144 -61242.8215 -36630.5518 310.8029 -33.7363 -31.0403 352457.3131 20.7434 20.0995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44795000 WRITING COORDINATES TO DCD FILE AT STEP 44795000 WRITING COORDINATES TO RESTART FILE AT STEP 44795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44795500 322.343 -48.5233 -101.349 -48.5233 167.811 -52.2224 -101.349 -52.2224 153.022 GPRESSURE: 44795500 441.056 124.421 26.8059 -149.44 144.49 -38.6794 -286.996 -91.9706 112.916 PRESSAVG: 44795500 -60.3053 -34.9382 -34.0167 -34.9382 42.6744 -36.8924 -34.0167 -36.8924 17.0128 GPRESSAVG: 44795500 -60.014 -35.008 -33.7963 -35.959 42.1425 -37.4333 -33.9118 -36.5109 19.8374 TIMING: 44795500 CPU: 56658, 0.00942035/step Wall: 56658, 0.00942035/step, 13.6189 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44795500 1933.9846 10327.1836 6897.2995 83.7976 -81425.9129 776.4795 0.0000 0.0000 24542.2634 -36864.9049 311.8863 -61407.1682 -36682.2031 311.0248 214.3919 232.8208 352297.4784 -0.2060 0.6553 PRESSURE: 44796000 -527.379 -217.763 -71.2521 -217.763 -70.8416 52.2079 -71.2521 52.2079 -312.289 GPRESSURE: 44796000 -418.774 28.0688 -106.233 -171.916 -1.50528 88.2336 155.941 111.541 -358.253 PRESSAVG: 44796000 -18.5804 -9.77732 33.0086 -9.77732 58.1052 -26.4315 33.0086 -26.4315 4.64505 GPRESSAVG: 44796000 -19.2489 -7.90638 31.9342 -12.2632 57.8742 -26.2381 34.2829 -27.2019 2.83875 TIMING: 44796000 CPU: 56662.6, 0.00920402/step Wall: 56662.6, 0.00920402/step, 13.3049 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44796000 1911.7720 10390.7881 6942.4860 84.4034 -81048.0217 514.8956 0.0000 0.0000 24565.1002 -36638.5764 312.1765 -61203.6766 -36458.4121 311.1074 -303.5033 -259.5108 350947.0406 14.7233 13.8214 LDB: ============= START OF LOAD BALANCING ============== 56666 LDB: ============== END OF LOAD BALANCING =============== 56666 LDB: =============== DONE WITH MIGRATION ================ 56666 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56666.4 LDB: Largest compute 3084 load 0.043274 is 13.2% of average load 0.327368 LDB: Average compute 0.011207 is 3.4% of average load 0.327368 LDB: TIME 56666.4 LOAD: AVG 0.327368 MAX 0.356991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56666.4 LOAD: AVG 0.327368 MAX 0.356991 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56666.4 LOAD: AVG 0.327368 MAX 0.345011 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56666.4 LDB: =============== DONE WITH MIGRATION ================ 56666.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44796500 667.252 -67.5333 29.6129 -67.5333 269.48 179.223 29.6129 179.223 282.065 GPRESSURE: 44796500 661.477 -120.472 96.0926 -228.83 299.819 152.746 -85.4931 136.453 269.37 PRESSAVG: 44796500 -40.8324 -10.0052 82.0347 -10.0052 5.31933 65.4476 82.0347 65.4476 5.42884 GPRESSAVG: 44796500 -40.6316 -10.6504 82.0084 -8.45436 5.55015 65.4969 80.3968 65.6372 6.82172 TIMING: 44796500 CPU: 56667.2, 0.0092573/step Wall: 56667.2, 0.0092573/step, 13.3807 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44796500 1911.3910 10413.0651 6915.0906 84.0889 -81269.8130 729.0741 0.0000 0.0000 24556.5991 -36660.5041 312.0685 -61217.1032 -36486.6727 311.9975 406.2657 410.2219 350985.5246 -10.0281 -9.4199 PRESSURE: 44797000 -234.632 56.1129 -0.0227274 56.1129 28.9588 115.137 -0.0227272 115.137 -253.401 GPRESSURE: 44797000 -120.796 29.1471 101.526 19.1454 -64.4236 55.0988 196.261 15.7024 -155.411 PRESSAVG: 44797000 78.3394 4.74501 23.0892 4.74501 -52.1539 -52.8399 23.0892 -52.8399 -35.8515 GPRESSAVG: 44797000 78.4564 4.08097 24.2188 3.75097 -51.6827 -54.9374 24.6112 -51.8585 -34.8841 TIMING: 44797000 CPU: 56671.9, 0.00924044/step Wall: 56671.9, 0.00924044/step, 13.355 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44797000 1933.0365 10413.7562 6937.1171 96.7105 -81077.6663 486.4638 0.0000 0.0000 24554.4157 -36656.1665 312.0407 -61210.5822 -36488.0979 312.0179 -153.0249 -113.5436 351780.8946 -3.2220 -2.7035 PRESSURE: 44797500 446.411 -56.2073 -108.853 -56.2073 -533.521 -433.704 -108.853 -433.704 190.702 GPRESSURE: 44797500 264.519 -54.6849 -195.496 -65.6226 -340.372 -290.616 -208.619 -344.673 274.102 PRESSAVG: 44797500 55.0749 -10.852 -79.712 -10.852 -2.68432 -36.0426 -79.712 -36.0426 -0.870404 GPRESSAVG: 44797500 56.3877 -8.16852 -79.053 -9.23566 -1.45958 -35.5119 -80.6931 -35.8162 0.664389 TIMING: 44797500 CPU: 56676.5, 0.0092163/step Wall: 56676.5, 0.0092163/step, 13.3188 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44797500 1907.7330 10428.8621 6914.3479 84.9513 -81056.9669 531.4660 0.0000 0.0000 24514.9889 -36674.6177 311.5397 -61189.6067 -36491.8860 312.4929 34.5308 66.0830 350271.8348 17.1734 18.5308 LDB: ============= START OF LOAD BALANCING ============== 56680.8 LDB: ============== END OF LOAD BALANCING =============== 56680.8 LDB: =============== DONE WITH MIGRATION ================ 56680.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56681.1 LDB: Largest compute 3083 load 0.043303 is 13.2% of average load 0.328226 LDB: Average compute 0.011205 is 3.4% of average load 0.328226 LDB: TIME 56681.1 LOAD: AVG 0.328226 MAX 0.3548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56681.2 LOAD: AVG 0.328226 MAX 0.3548 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56681.2 LOAD: AVG 0.328226 MAX 0.345087 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56681.2 LDB: =============== DONE WITH MIGRATION ================ 56681.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44798000 -303.263 -122.137 40.7519 -122.137 -471.085 -42.2573 40.7519 -42.2573 -521.092 GPRESSURE: 44798000 -223.986 -275.025 68.7393 -46.9934 -458.445 -15.9817 141.055 -52.4652 -608.881 PRESSAVG: 44798000 56.6947 5.75477 -21.6747 5.75477 2.73978 -10.8952 -21.6747 -10.8952 12.8719 GPRESSAVG: 44798000 58.3146 3.43727 -20.2306 4.55434 2.6514 -9.96293 -21.8626 -9.70714 13.1227 TIMING: 44798000 CPU: 56681.1, 0.00926988/step Wall: 56681.1, 0.00926988/step, 13.395 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44798000 1906.4832 10474.7413 6878.3441 102.3650 -81097.3156 269.9508 0.0000 0.0000 24483.0195 -36982.4116 311.1334 -61465.4311 -36805.2578 310.6240 -431.8135 -430.4369 350625.2681 24.1021 24.6962 PRESSURE: 44798500 -46.1702 192.029 -325.336 192.029 230.973 245.738 -325.336 245.738 402.33 GPRESSURE: 44798500 101.148 180.105 -162.137 87.5065 312.284 204.58 -216.68 319.473 244.621 PRESSAVG: 44798500 55.1646 42.2001 -4.29002 42.2001 -50.8394 34.2881 -4.29002 34.2881 -18.4419 GPRESSAVG: 44798500 55.2756 43.4593 -2.49904 41.9656 -51.4158 34.3535 -3.49576 34.1274 -18.4178 TIMING: 44798500 CPU: 56685.7, 0.00924006/step Wall: 56685.7, 0.00924006/step, 13.3506 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44798500 1977.5737 10311.6561 6896.5764 96.3329 -81408.2481 706.6681 0.0000 0.0000 24580.6264 -36838.8144 312.3738 -61419.4408 -36653.7138 311.9348 195.7112 219.3510 350754.3211 -4.7055 -4.8527 PRESSURE: 44799000 -267.652 -1.64461 309.008 -1.64461 -218.283 116.117 309.008 116.117 534.882 GPRESSURE: 44799000 -249.404 -176.127 127.54 -153.844 -119.479 169.185 192.634 63.8644 491.101 PRESSAVG: 44799000 -6.29092 24.3936 -14.4004 24.3936 -20.8534 20.6391 -14.4004 20.6391 -8.19945 GPRESSAVG: 44799000 -6.66058 23.1613 -15.5214 23.4738 -18.6856 21.5436 -14.6802 22.4782 -8.74806 TIMING: 44799000 CPU: 56690.3, 0.00919132/step Wall: 56690.3, 0.00919132/step, 13.2789 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44799000 1873.2826 10336.6649 6915.3659 88.7331 -81632.3084 693.9249 0.0000 0.0000 24571.3769 -37152.9601 312.2563 -61724.3370 -36978.0834 310.5811 16.3160 40.7394 349895.6105 -11.7813 -11.3648 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 ============== 56695.9 LDB: Largest compute 3084 load 0.041361 is 12.6% of average load 0.328981 LDB: Average compute 0.011225 is 3.4% of average load 0.328981 LDB: TIME 56695.9 LOAD: AVG 0.328981 MAX 0.35271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56695.9 LOAD: AVG 0.328981 MAX 0.35271 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56695.9 LOAD: AVG 0.328981 MAX 0.346792 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56695.9 LDB: =============== DONE WITH MIGRATION ================ 56695.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44799500 -352.624 -72.3443 -255.602 -72.3443 -143.131 -334.473 -255.602 -334.473 -415.259 GPRESSURE: 44799500 -386.783 -168.196 -338.625 49.2253 -167.613 -248.834 -154.311 -389.266 -341.11 PRESSAVG: 44799500 -31.4513 -1.1893 -12.8146 -1.1893 11.784 -9.85022 -12.8146 -9.85022 -3.62315 GPRESSAVG: 44799500 -32.6847 -1.56474 -12.4519 -2.12054 11.2718 -9.21763 -11.7443 -9.69388 -2.61976 TIMING: 44799500 CPU: 56694.9, 0.00921987/step Wall: 56694.9, 0.00921987/step, 13.3189 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44799500 1877.2302 10447.1691 6908.7261 93.7698 -81055.9399 297.3816 0.0000 0.0000 24452.7831 -36978.8799 310.7492 -61431.6631 -36795.7478 310.5479 -303.6713 -298.5018 351849.0709 -7.7635 -8.0109 WRITING COORDINATES TO DCD FILE AT STEP 44800000 WRITING COORDINATES TO RESTART FILE AT STEP 44800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44800000 -275.631 460.119 -237.586 460.119 14.1167 -24.5681 -237.586 -24.5681 -718.02 GPRESSURE: 44800000 -286.987 324.632 -121.436 374.577 31.5586 -159.082 -201.247 22.9549 -668.902 PRESSAVG: 44800000 -5.54705 -32.6162 -34.6309 -32.6162 53.0939 51.6216 -34.6309 51.6216 3.82874 GPRESSAVG: 44800000 -5.47148 -31.7609 -35.7993 -32.8417 52.7459 49.446 -36.3195 52.1569 3.44509 TIMING: 44800000 CPU: 56699.6, 0.00933864/step Wall: 56699.6, 0.00933864/step, 13.4891 hours remaining, 3914.058594 MB of memory 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 1895.4132 10494.2246 6910.8841 90.8247 -81301.5803 594.9380 0.0000 0.0000 24608.9455 -36706.3502 312.7337 -61315.2958 -36518.5627 311.3291 -326.5115 -308.1103 351378.1526 17.1252 16.9065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44800000 PRESSURE: 44800500 -197.605 244.903 -224.171 244.903 -148.802 -3.42603 -224.171 -3.42603 -225.582 GPRESSURE: 44800500 -131.428 242.265 -246.436 177.93 -151.637 -108.706 100.83 -63.7242 -224.901 PRESSAVG: 44800500 6.59502 26.3066 -5.11446 26.3066 -4.52233 20.6575 -5.11446 20.6575 -15.316 GPRESSAVG: 44800500 7.27315 26.011 -5.41533 29.0229 -4.12088 22.1919 -7.68008 21.7085 -14.4963 TIMING: 44800500 CPU: 56704.2, 0.00927368/step Wall: 56704.2, 0.00927368/step, 13.394 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44800500 1915.1427 10382.3760 6851.0024 92.5073 -81073.6018 410.6958 0.0000 0.0000 24277.2194 -37144.6581 308.5181 -61421.8775 -36971.7865 310.0288 -190.6632 -169.3221 351445.8078 -4.4144 -3.7813 LDB: ============= START OF LOAD BALANCING ============== 56710.4 LDB: ============== END OF LOAD BALANCING =============== 56710.4 LDB: =============== DONE WITH MIGRATION ================ 56710.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56710.8 LDB: Largest compute 454 load 0.041625 is 12.7% of average load 0.327632 LDB: Average compute 0.011208 is 3.4% of average load 0.327632 LDB: TIME 56710.8 LOAD: AVG 0.327632 MAX 0.358344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56710.8 LOAD: AVG 0.327632 MAX 0.358344 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56710.8 LOAD: AVG 0.327632 MAX 0.345362 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56710.8 LDB: =============== DONE WITH MIGRATION ================ 56710.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44801000 758.393 137.355 33.5614 137.355 425.664 29.5634 33.5614 29.5634 -75.1214 GPRESSURE: 44801000 770.436 256.357 77.9232 278.897 492.803 59.8605 -74.5444 -25.861 -22.2649 PRESSAVG: 44801000 9.88565 14.7834 17.4768 14.7834 -26.8408 30.9371 17.4768 30.9371 -15.1317 GPRESSAVG: 44801000 10.0724 14.8746 20.8395 14.659 -25.5613 29.53 17.2565 32.2303 -14.6446 TIMING: 44801000 CPU: 56708.9, 0.00927033/step Wall: 56708.9, 0.00927033/step, 13.3879 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44801000 1926.4806 10318.8227 6899.6211 102.2815 -81599.6103 819.9370 0.0000 0.0000 24170.3345 -37362.1328 307.1598 -61532.4673 -37193.5581 309.2884 369.6453 413.6581 349998.7711 -10.6956 -10.0445 PRESSURE: 44801500 -128.637 -68.507 69.8313 -68.507 8.31298 -327.814 69.8313 -327.814 -151.265 GPRESSURE: 44801500 -154.959 -119.793 14.0248 2.03531 29.872 -441.178 247.008 -109.89 -39.6625 PRESSAVG: 44801500 2.46038 24.1159 -49.0555 24.1159 82.1053 24.6139 -49.0555 24.6139 -1.77842 GPRESSAVG: 44801500 2.60703 24.5482 -52.2849 23.8327 81.347 24.7642 -49.0396 25.9589 -2.3495 TIMING: 44801500 CPU: 56713.5, 0.00929785/step Wall: 56713.5, 0.00929785/step, 13.4264 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44801500 1905.1457 10439.2586 6921.3568 92.1950 -81785.4073 691.4783 0.0000 0.0000 24458.8311 -37277.1419 310.8260 -61735.9730 -37103.3192 308.9993 -90.5294 -54.9163 349508.7443 27.5958 27.2015 PRESSURE: 44802000 -179.642 52.5005 -131.967 52.5005 -374.023 316.185 -131.967 316.185 102.757 GPRESSURE: 44802000 -180.351 205.047 38.0004 -25.7894 -480.411 180.217 -227.629 328.189 295.499 PRESSAVG: 44802000 -10.0389 -60.0651 -23.443 -60.0651 -41.842 19.9138 -23.443 19.9138 10.6687 GPRESSAVG: 44802000 -8.03293 -61.2529 -23.905 -59.5845 -42.6082 20.2298 -21.9206 18.769 10.6458 TIMING: 44802000 CPU: 56718.1, 0.00927988/step Wall: 56718.1, 0.00927988/step, 13.3991 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44802000 1880.3324 10448.7894 6950.6198 95.3693 -81624.6432 675.8689 0.0000 0.0000 24343.3708 -37230.2926 309.3587 -61573.6634 -37057.0275 308.8853 -150.3029 -121.7543 350683.7743 -13.7374 -13.3318 PRESSURE: 44802500 197.167 16.334 -263.488 16.334 140.776 250.99 -263.488 250.99 927.456 GPRESSURE: 44802500 256.594 48.0823 -173.739 -32.6634 203.595 389.625 -258.874 196.373 878.285 PRESSAVG: 44802500 33.6825 -46.5352 8.54873 -46.5352 -15.4787 23.6579 8.54873 23.6579 -33.687 GPRESSAVG: 44802500 31.662 -45.78 9.21748 -46.7867 -13.5662 24.8342 6.17594 22.8395 -32.9145 TIMING: 44802500 CPU: 56722.8, 0.00927532/step Wall: 56722.8, 0.00927533/step, 13.3913 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44802500 1912.9161 10254.1948 6960.6329 83.2418 -81708.0461 825.4130 0.0000 0.0000 24226.1655 -37445.4821 307.8693 -61671.6476 -37277.1163 308.2684 421.7995 446.1580 350778.3435 -5.1611 -4.9395 LDB: ============= START OF LOAD BALANCING ============== 56725.2 LDB: ============== END OF LOAD BALANCING =============== 56725.2 LDB: =============== DONE WITH MIGRATION ================ 56725.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56725.6 LDB: Largest compute 454 load 0.045852 is 14.0% of average load 0.327216 LDB: Average compute 0.011192 is 3.4% of average load 0.327216 LDB: TIME 56725.6 LOAD: AVG 0.327216 MAX 0.354144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56725.6 LOAD: AVG 0.327216 MAX 0.354144 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56725.6 LOAD: AVG 0.327216 MAX 0.344973 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56725.6 LDB: =============== DONE WITH MIGRATION ================ 56725.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44803000 -845.132 49.4062 286.144 49.4062 -280.607 -31.7063 286.144 -31.7063 -483.844 GPRESSURE: 44803000 -698.588 -1.19001 269.94 -4.07647 -343.373 -8.2172 179.137 83.2109 -495.577 PRESSAVG: 44803000 22.0933 -19.9264 -2.2382 -19.9264 -46.0706 21.5299 -2.2382 21.5299 -29.7894 GPRESSAVG: 44803000 23.649 -19.5742 -3.44818 -20.0491 -46.0652 21.119 0.918272 21.6145 -30.053 TIMING: 44803000 CPU: 56727.4, 0.00926817/step Wall: 56727.4, 0.00926817/step, 13.3796 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44803000 1938.8784 10422.9618 6853.3850 87.2545 -81409.6286 586.8369 0.0000 0.0000 24391.2783 -37129.0337 309.9675 -61520.3120 -36943.1859 308.5980 -536.5274 -512.5125 352163.5082 -17.9222 -17.4898 PRESSURE: 44803500 -195.608 -212.032 304.958 -212.032 313.054 12.6673 304.958 12.6673 -565.481 GPRESSURE: 44803500 -143.556 -239.062 198.265 -139.736 147.914 143.671 269.36 50.028 -439.774 PRESSAVG: 44803500 16.4755 51.9513 27.9292 51.9513 28.589 -34.083 27.9292 -34.083 0.791459 GPRESSAVG: 44803500 16.6943 52.9686 28.3016 52.4854 27.4242 -34.1883 28.9104 -35.0368 -1.51972 TIMING: 44803500 CPU: 56732.1, 0.00927537/step Wall: 56732.1, 0.00927537/step, 13.3887 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44803500 1932.8909 10326.0007 6947.4545 99.1269 -81723.6848 847.4437 0.0000 0.0000 24326.7447 -37244.0235 309.1474 -61570.7682 -37071.8672 309.8307 -149.3453 -145.1386 350754.7280 15.2853 14.1996 PRESSURE: 44804000 48.8634 -171.237 -169.524 -171.237 580.189 6.05679 -169.524 6.05679 535.534 GPRESSURE: 44804000 90.4966 -54.1139 -193.811 -161.684 623.629 -61.4949 -240.661 -144.528 480.029 PRESSAVG: 44804000 22.4426 17.9511 -18.9603 17.9511 -1.658 22.9528 -18.9603 22.9528 -6.32253 GPRESSAVG: 44804000 19.7536 18.4785 -17.7204 16.2008 -2.42137 24.2575 -21.2875 22.543 -5.87289 TIMING: 44804000 CPU: 56736.7, 0.00928563/step Wall: 56736.7, 0.00928563/step, 13.4023 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44804000 1900.4013 10412.8618 6959.1932 99.5677 -81611.9971 758.1262 0.0000 0.0000 24513.2336 -36968.6132 311.5174 -61481.8468 -36789.9808 309.1001 388.1955 398.0516 350125.0910 4.8207 3.8198 LDB: ============= START OF LOAD BALANCING ============== 56740.1 LDB: ============== END OF LOAD BALANCING =============== 56740.1 LDB: =============== DONE WITH MIGRATION ================ 56740.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56740.5 LDB: Largest compute 1338 load 0.042798 is 13.1% of average load 0.327361 LDB: Average compute 0.011178 is 3.4% of average load 0.327361 LDB: TIME 56740.5 LOAD: AVG 0.327361 MAX 0.352314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56740.5 LOAD: AVG 0.327361 MAX 0.352314 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56740.5 LOAD: AVG 0.327361 MAX 0.344801 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56740.5 LDB: =============== DONE WITH MIGRATION ================ 56740.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44804500 -276.166 64.836 -382.698 64.836 163.28 382.801 -382.698 382.801 427.222 GPRESSURE: 44804500 -165.067 193.178 -370.278 111.799 370.809 512.15 -374.617 166.293 185.317 PRESSAVG: 44804500 -37.1751 -6.19788 -3.62151 -6.19788 -0.119996 1.90026 -3.62151 1.90026 -9.83208 GPRESSAVG: 44804500 -35.8183 -4.22743 -2.65824 -6.53689 -0.928732 -0.815317 -2.3717 1.98187 -10.1731 TIMING: 44804500 CPU: 56741.3, 0.00927899/step Wall: 56741.3, 0.00927899/step, 13.3914 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44804500 1859.4858 10566.2394 6995.4593 98.0459 -81147.9752 624.0054 0.0000 0.0000 24447.2564 -36557.4830 310.6789 -61004.7394 -36379.3481 311.6647 104.7786 130.3529 351371.7835 -15.7091 -15.6400 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 -203.379 -73.7249 63.348 -73.7249 81.7735 160.207 63.348 160.207 299.923 GPRESSURE: 44805000 -282.897 -60.4453 -4.26672 23.6758 88.2558 246.258 -139.18 271.902 384.463 PRESSAVG: 44805000 65.2517 -33.8552 -35.4849 -33.8552 -47.0815 35.7271 -35.4849 35.7271 4.3267 GPRESSAVG: 44805000 64.0589 -34.7101 -37.1358 -32.5344 -47.071 36.8312 -35.8911 34.6336 4.47244 TIMING: 44805000 CPU: 56745.9, 0.00921725/step Wall: 56745.9, 0.00921725/step, 13.301 hours remaining, 3914.058594 MB of memory 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 1872.0491 10442.4696 6913.4610 102.2165 -81445.1006 711.6503 0.0000 0.0000 24566.3621 -36836.8921 312.1925 -61403.2542 -36657.7717 311.7270 59.4390 63.2738 349229.5556 7.4990 7.1535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44805000 PRESSURE: 44805500 -589.479 -270.261 246.133 -270.261 -238.851 -142.33 246.133 -142.33 -97.8015 GPRESSURE: 44805500 -457.096 -251.935 -12.2006 -129.15 -211.867 -84.3775 304.378 -1.9413 -249.574 PRESSAVG: 44805500 15.9296 0.752185 9.0889 0.752185 -21.3125 30.9781 9.0889 30.9781 18.3565 GPRESSAVG: 44805500 17.6663 2.31659 9.98707 0.834084 -21.1706 32.8643 8.62625 32.2835 19.0466 TIMING: 44805500 CPU: 56750.6, 0.00923442/step Wall: 56750.6, 0.00923442/step, 13.3245 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44805500 1862.8783 10330.9679 6867.6290 105.4585 -81035.0115 514.9694 0.0000 0.0000 24443.0509 -36910.0575 310.6255 -61353.1084 -36727.1689 311.2046 -308.7104 -306.1790 352653.2433 4.3245 5.1808 LDB: ============= START OF LOAD BALANCING ============== 56754.9 LDB: ============== END OF LOAD BALANCING =============== 56754.9 LDB: =============== DONE WITH MIGRATION ================ 56754.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56755.2 LDB: Largest compute 3084 load 0.042732 is 13.0% of average load 0.328107 LDB: Average compute 0.011226 is 3.4% of average load 0.328107 LDB: TIME 56755.2 LOAD: AVG 0.328107 MAX 0.352239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56755.3 LOAD: AVG 0.328107 MAX 0.352239 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56755.3 LOAD: AVG 0.328107 MAX 0.345753 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56755.3 LDB: =============== DONE WITH MIGRATION ================ 56755.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44806000 -614.38 324.196 127.203 324.196 86.6987 393.657 127.203 393.657 -389.242 GPRESSURE: 44806000 -510.86 551.248 158.782 541.314 41.0438 456.088 125.975 83.2515 -341.993 PRESSAVG: 44806000 13.923 57.6879 -35.812 57.6879 -41.8642 1.58409 -35.812 1.58409 -2.39296 GPRESSAVG: 44806000 12.5637 57.8577 -37.4097 58.0264 -40.2685 1.38019 -35.7763 0.538074 -2.9171 TIMING: 44806000 CPU: 56755.2, 0.00925377/step Wall: 56755.2, 0.00925377/step, 13.3511 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44806000 1945.6058 10350.3593 6907.6564 88.6033 -81203.9164 560.8788 0.0000 0.0000 24349.5028 -37001.3100 309.4367 -61350.8128 -36826.8726 309.5218 -305.6410 -270.6031 351539.0131 -10.1114 -10.2073 PRESSURE: 44806500 -745.81 31.4677 -165.476 31.4677 19.4353 -6.10082 -165.476 -6.10082 -36.4802 GPRESSURE: 44806500 -599.099 -41.4908 -212.443 288.057 50.1592 12.0833 -58.7685 -4.74187 -108.524 PRESSAVG: 44806500 -26.2117 47.9627 -68.653 47.9627 -26.8731 -0.670536 -68.653 -0.670536 9.63723 GPRESSAVG: 44806500 -23.3152 46.7246 -69.4277 48.4624 -25.8091 0.0499881 -67.7583 2.16364 9.82042 TIMING: 44806500 CPU: 56759.9, 0.00935584/step Wall: 56759.9, 0.00935584/step, 13.4971 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44806500 1877.0740 10395.8777 6958.5770 90.2553 -81469.5960 703.4389 0.0000 0.0000 24228.2383 -37216.1348 307.8956 -61444.3732 -37044.1724 309.7670 -254.2850 -219.1547 351226.4350 -14.4825 -13.1013 PRESSURE: 44807000 -228.945 -137.161 -53.2332 -137.161 -417.963 -471.047 -53.2332 -471.047 -109.928 GPRESSURE: 44807000 -243.436 -159.189 -76.6962 -221.746 -330.117 -480.972 0.554749 -495.509 -78.728 PRESSAVG: 44807000 9.2593 74.2919 -35.617 74.2919 -6.31727 7.65976 -35.617 7.65976 22.9316 GPRESSAVG: 44807000 9.47355 73.7366 -35.6361 71.0255 -6.23353 7.12255 -34.2922 6.71597 22.6441 TIMING: 44807000 CPU: 56764.5, 0.00928035/step Wall: 56764.5, 0.00928035/step, 13.3869 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44807000 1893.9454 10397.0533 6919.2125 104.2127 -81209.0711 677.8352 0.0000 0.0000 24352.5562 -36864.2557 309.4755 -61216.8119 -36702.1607 309.8867 -252.2787 -217.4270 351789.7298 8.6245 8.6280 LDB: ============= START OF LOAD BALANCING ============== 56769.8 LDB: ============== END OF LOAD BALANCING =============== 56769.8 LDB: =============== DONE WITH MIGRATION ================ 56769.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56770.1 LDB: Largest compute 732 load 0.042960 is 13.1% of average load 0.327314 LDB: Average compute 0.011160 is 3.4% of average load 0.327314 LDB: TIME 56770.1 LOAD: AVG 0.327314 MAX 0.354977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56770.1 LOAD: AVG 0.327314 MAX 0.354977 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56770.1 LOAD: AVG 0.327314 MAX 0.345033 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56770.1 LDB: =============== DONE WITH MIGRATION ================ 56770.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44807500 -246.157 -290.998 -179.27 -290.998 32.5484 -145.696 -179.27 -145.696 -104.284 GPRESSURE: 44807500 -399.211 -176.319 -139.82 -210.526 160.01 -135.002 -278.884 -210.757 10.5741 PRESSAVG: 44807500 3.28899 -7.86115 -19.1692 -7.86115 -36.9218 -22.5262 -19.1692 -22.5262 4.57922 GPRESSAVG: 44807500 3.88414 -7.16193 -16.9981 -5.87429 -38.679 -21.9525 -19.5239 -22.5928 4.12342 TIMING: 44807500 CPU: 56769.2, 0.00929148/step Wall: 56769.2, 0.00929148/step, 13.4017 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44807500 1916.6646 10391.7242 6971.0570 85.5849 -81356.3030 595.2554 0.0000 0.0000 24582.3798 -36813.6372 312.3961 -61396.0170 -36636.6958 310.2732 -105.9644 -76.2089 351020.7822 -9.6845 -10.2238 PRESSURE: 44808000 459.244 178.91 -176.733 178.91 103.217 373.325 -176.733 373.325 -11.2831 GPRESSURE: 44808000 401.7 -21.1534 -164.536 213.992 199.66 306.854 39.8628 272.566 22.5443 PRESSAVG: 44808000 -28.7149 12.5669 -20.8764 12.5669 5.44866 7.05703 -20.8764 7.05704 -4.44667 GPRESSAVG: 44808000 -27.1954 9.91541 -22.0195 14.0519 5.96165 6.78435 -20.2865 5.57122 -4.45689 TIMING: 44808000 CPU: 56773.7, 0.0091829/step Wall: 56773.7, 0.0091829/step, 13.2438 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44808000 1897.1082 10430.6362 6926.2353 103.7349 -81201.2376 441.3264 0.0000 0.0000 24319.4474 -37082.7492 309.0547 -61402.1966 -36913.2383 311.0666 183.7262 207.9681 351181.8164 -9.2376 -8.5635 PRESSURE: 44808500 -361.807 -500.095 243.105 -500.095 379.006 -153.876 243.105 -153.876 76.8355 GPRESSURE: 44808500 -251.23 -335.639 225.953 -548.118 286.766 -197.504 385.734 -205.015 144.607 PRESSAVG: 44808500 -27.0087 25.554 -14.8999 25.554 -6.05888 23.1223 -14.8999 23.1223 7.47079 GPRESSAVG: 44808500 -28.3354 25.9121 -12.5861 24.6809 -5.65275 25.0567 -14.7599 26.1647 9.06626 TIMING: 44808500 CPU: 56778.4, 0.00922147/step Wall: 56778.4, 0.00922148/step, 13.2981 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44808500 1877.4417 10364.8077 6866.4527 89.3510 -81397.6542 737.6863 0.0000 0.0000 24405.0106 -37056.9041 310.1421 -61461.9147 -36886.9888 309.4688 31.3449 60.0475 350257.3624 -8.5322 -8.3073 LDB: ============= START OF LOAD BALANCING ============== 56784.5 LDB: ============== END OF LOAD BALANCING =============== 56784.5 LDB: =============== DONE WITH MIGRATION ================ 56784.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56784.9 LDB: Largest compute 454 load 0.045563 is 13.9% of average load 0.328599 LDB: Average compute 0.011233 is 3.4% of average load 0.328599 LDB: TIME 56784.9 LOAD: AVG 0.328599 MAX 0.354522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56784.9 LOAD: AVG 0.328599 MAX 0.354522 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56784.9 LOAD: AVG 0.328599 MAX 0.346443 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56784.9 LDB: =============== DONE WITH MIGRATION ================ 56784.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44809000 350.81 100.551 -208.814 100.551 57.4528 -146.055 -208.814 -146.055 67.4412 GPRESSURE: 44809000 322.51 22.3086 -215.396 248.049 60.937 -259.546 -244.322 -238.887 108.695 PRESSAVG: 44809000 -54.2288 15.7838 -39.0406 15.7838 53.5022 11.7406 -39.0406 11.7406 -3.62634 GPRESSAVG: 44809000 -52.3746 14.7847 -40.4916 16.7487 52.0803 10.8425 -39.2509 11.6752 -5.40477 TIMING: 44809000 CPU: 56783, 0.00925404/step Wall: 56783, 0.00925404/step, 13.3438 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44809000 1901.1081 10496.7580 6871.7949 85.9622 -81483.2288 549.0760 0.0000 0.0000 24304.4565 -37274.0729 308.8642 -61578.5295 -37102.9657 309.6620 158.5680 164.0471 349352.4458 -1.4510 -1.8997 PRESSURE: 44809500 173.813 52.7433 4.5163 52.7433 -383.474 148.516 4.5163 148.516 59.1434 GPRESSURE: 44809500 216.241 4.62203 50.2211 -58.455 -337.517 254.964 48.8473 71.1057 29.8725 PRESSAVG: 44809500 -44.5084 66.1951 36.0143 66.1951 1.2087 11.9976 36.0143 11.9976 -42.6758 GPRESSAVG: 44809500 -45.2159 67.4568 36.0699 64.6269 0.844429 13.1275 35.0413 10.2596 -41.4643 TIMING: 44809500 CPU: 56787.6, 0.00922307/step Wall: 56787.6, 0.00922307/step, 13.2979 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44809500 1975.2222 10498.9395 6909.4318 92.3274 -81609.1766 721.6828 0.0000 0.0000 24489.5712 -36922.0016 311.2167 -61411.5728 -36747.6419 310.3443 -50.1724 -30.4677 350871.7602 -28.6585 -28.6119 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 -188.426 -41.5493 92.0327 -41.5493 163.905 -7.74282 92.0327 -7.74282 -255.109 GPRESSURE: 44810000 -178.953 33.0796 107.321 16.0706 189.714 -146.25 67.988 -1.02271 -245.157 PRESSAVG: 44810000 -74.1866 27.9651 -29.4664 27.9651 15.1704 2.49727 -29.4664 2.49727 13.6311 GPRESSAVG: 44810000 -73.6486 29.1736 -29.9513 28.8832 16.6037 1.4625 -28.8554 3.80123 13.8083 TIMING: 44810000 CPU: 56792.2, 0.00924299/step Wall: 56792.2, 0.00924299/step, 13.3253 hours remaining, 3914.058594 MB of memory 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 1933.1355 10492.3627 6917.0731 89.1897 -81556.7516 727.2584 0.0000 0.0000 24353.1935 -37044.5386 309.4836 -61397.7321 -36855.7882 309.9545 -93.2100 -78.1321 351153.8194 -15.1284 -14.4122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44810000 PRESSURE: 44810500 -273.216 217.386 -45.9666 217.386 -755.715 308.754 -45.9666 308.754 11.9572 GPRESSURE: 44810500 -293.707 83.9215 67.3553 224.284 -538.475 280.575 -269.062 352.498 -38.8479 PRESSAVG: 44810500 -21.2193 37.0881 5.27694 37.0881 28.8096 -0.791897 5.27694 -0.791896 17.3606 GPRESSAVG: 44810500 -19.9385 34.0784 6.85827 35.0565 29.5725 0.473773 4.04293 -0.292919 16.0108 TIMING: 44810500 CPU: 56796.9, 0.00929114/step Wall: 56796.9, 0.00929114/step, 13.3934 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44810500 1914.1272 10358.6565 6938.6109 93.5553 -81245.2606 438.9021 0.0000 0.0000 24350.8086 -37150.6001 309.4532 -61501.4087 -36964.9558 309.2048 -338.9916 -290.3433 350199.6610 8.3170 8.5482 LDB: ============= START OF LOAD BALANCING ============== 56799.3 LDB: ============== END OF LOAD BALANCING =============== 56799.3 LDB: =============== DONE WITH MIGRATION ================ 56799.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56799.7 LDB: Largest compute 1338 load 0.043015 is 13.1% of average load 0.327538 LDB: Average compute 0.011221 is 3.4% of average load 0.327538 LDB: TIME 56799.7 LOAD: AVG 0.327538 MAX 0.358349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56799.7 LOAD: AVG 0.327538 MAX 0.358349 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56799.7 LOAD: AVG 0.327538 MAX 0.345295 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56799.7 LDB: =============== DONE WITH MIGRATION ================ 56799.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44811000 269.97 -607.816 -13.4215 -607.816 218.067 228.036 -13.4215 228.036 907.41 GPRESSURE: 44811000 384.647 -474.034 160.814 -526.368 207.8 257.35 -2.09048 393.751 932.013 PRESSAVG: 44811000 -17.2814 29.5162 44.2437 29.5162 12.9898 16.7176 44.2437 16.7176 7.03147 GPRESSAVG: 44811000 -16.917 32.2462 42.9759 28.9071 14.1018 16.2452 45.6606 19.1377 7.66041 TIMING: 44811000 CPU: 56801.5, 0.0092712/step Wall: 56801.5, 0.0092712/step, 13.3634 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44811000 1873.2796 10261.9155 6983.4722 95.7031 -81302.3127 704.7937 0.0000 0.0000 24498.1341 -36885.0145 311.3255 -61383.1486 -36702.4273 311.3773 465.1489 508.1531 349217.6223 0.9133 1.6151 PRESSURE: 44811500 653.958 8.01316 68.1046 8.01316 43.5741 -9.61512 68.1046 -9.61512 282.046 GPRESSURE: 44811500 736.772 3.00015 87.3838 21.7739 -2.72114 -69.9328 -136.671 -34.3377 349.774 PRESSAVG: 44811500 12.9592 -9.89346 74.911 -9.89346 -15.9687 -5.45517 74.911 -5.45517 -20.9795 GPRESSAVG: 44811500 14.7837 -10.1941 74.5758 -10.0665 -15.7557 -6.82818 74.7165 -4.83715 -21.2784 TIMING: 44811500 CPU: 56806.1, 0.00928529/step Wall: 56806.1, 0.00928529/step, 13.3824 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44811500 1923.8621 10400.9481 6972.7278 89.6143 -81499.1621 623.9043 0.0000 0.0000 24592.6572 -36895.4484 312.5267 -61488.1057 -36717.0038 310.4665 326.5259 361.2750 348781.2414 -7.9964 -7.4168 PRESSURE: 44812000 412.047 193.794 -355.675 193.794 434.06 55.0994 -355.675 55.0994 489.727 GPRESSURE: 44812000 385.921 98.9723 -240.599 210.924 363.648 63.8247 -396.092 50.1055 642.29 PRESSAVG: 44812000 -61.2024 18.046 17.323 18.046 100.85 -46.4779 17.323 -46.4779 -7.09158 GPRESSAVG: 44812000 -61.5441 16.7978 18.688 17.5542 102.5 -46.3355 18.5331 -46.342 -8.53955 TIMING: 44812000 CPU: 56810.8, 0.00924537/step Wall: 56810.8, 0.00924537/step, 13.3236 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44812000 1929.5800 10455.4403 6968.2857 93.3727 -81952.1892 857.7554 0.0000 0.0000 24356.6576 -37291.0975 309.5276 -61647.7551 -37122.8204 309.7364 445.2778 463.9531 348885.8598 10.8520 10.8054 LDB: ============= START OF LOAD BALANCING ============== 56814.1 LDB: ============== END OF LOAD BALANCING =============== 56814.1 LDB: =============== DONE WITH MIGRATION ================ 56814.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56814.5 LDB: Largest compute 454 load 0.042533 is 13.0% of average load 0.327668 LDB: Average compute 0.011192 is 3.4% of average load 0.327668 LDB: TIME 56814.5 LOAD: AVG 0.327668 MAX 0.350135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56814.5 LOAD: AVG 0.327668 MAX 0.350135 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56814.5 LOAD: AVG 0.327668 MAX 0.345129 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56814.5 LDB: =============== DONE WITH MIGRATION ================ 56814.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44812500 -112.118 69.5987 269.601 69.5987 -738.288 -176.716 269.601 -176.716 253.709 GPRESSURE: 44812500 -138.606 33.4136 348.755 50.6703 -551.67 -234.352 77.3045 -185.884 165.67 PRESSAVG: 44812500 -35.0653 19.7248 -16.5941 19.7248 1.85021 3.09771 -16.5941 3.09771 16.6422 GPRESSAVG: 44812500 -34.5642 20.2081 -15.1872 17.0116 0.0484754 3.88025 -17.9111 2.82844 15.7755 TIMING: 44812500 CPU: 56815.4, 0.00924076/step Wall: 56815.4, 0.00924076/step, 13.3157 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44812500 1898.9669 10508.9684 6936.3503 87.8898 -81564.5185 539.8319 0.0000 0.0000 24508.8572 -37083.6540 311.4617 -61592.5112 -36903.0005 309.9747 -198.8988 -174.8687 350533.6221 -5.5243 -6.2467 PRESSURE: 44813000 130.452 -71.6911 -0.901072 -71.6911 66.282 396.911 -0.901072 396.911 62.6583 GPRESSURE: 44813000 207.584 17.6782 14.9356 12.6355 -28.182 306.969 109.512 559.019 111.768 PRESSAVG: 44813000 -73.9599 36.2114 50.9972 36.2114 11.4015 -31.3409 50.9972 -31.3409 2.90563 GPRESSAVG: 44813000 -73.0122 37.0286 49.0361 36.1092 12.0626 -30.5751 50.1848 -30.1123 3.1216 TIMING: 44813000 CPU: 56820, 0.00922635/step Wall: 56820, 0.00922635/step, 13.2936 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44813000 1885.1072 10539.4336 6922.8850 93.0393 -81245.3487 483.2453 0.0000 0.0000 24439.1328 -36882.5055 310.5757 -61321.6383 -36711.3200 310.8524 86.4641 97.0569 349498.6426 -19.8843 -19.2760 PRESSURE: 44813500 633.88 297.149 174.231 297.149 -103.649 64.0166 174.231 64.0166 88.4101 GPRESSURE: 44813500 623.472 302.58 135.18 277.547 -68.9981 8.37814 345.088 57.9702 126.325 PRESSAVG: 44813500 23.1674 13.2731 7.19032 13.2731 18.9194 -30.5743 7.19032 -30.5743 -3.93043 GPRESSAVG: 44813500 23.4965 13.2468 8.23182 13.3399 20.0384 -29.9289 7.94448 -32.5189 -4.72393 TIMING: 44813500 CPU: 56824.6, 0.00922313/step Wall: 56824.6, 0.00922313/step, 13.2877 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44813500 1926.7825 10464.8186 6938.8918 102.2561 -81306.8427 451.4974 0.0000 0.0000 24315.9650 -37106.6314 309.0104 -61422.5963 -36924.9954 310.4847 206.2137 226.9327 350135.6145 12.7188 12.9370 LDB: ============= START OF LOAD BALANCING ============== 56828.9 LDB: ============== END OF LOAD BALANCING =============== 56828.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56828.9 LDB: ============= START OF LOAD BALANCING ============== 56829.3 LDB: Largest compute 1040 load 0.042932 is 13.1% of average load 0.328743 LDB: Average compute 0.011243 is 3.4% of average load 0.328743 LDB: TIME 56829.3 LOAD: AVG 0.328743 MAX 0.353051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56829.3 LOAD: AVG 0.328743 MAX 0.353051 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56829.3 LOAD: AVG 0.328743 MAX 0.346309 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56829.3 LDB: =============== DONE WITH MIGRATION ================ 56829.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44814000 154.853 39.4861 -209.326 39.4861 623.038 -115.993 -209.326 -115.993 -103.995 GPRESSURE: 44814000 241.345 -93.3309 -197.363 114.446 598.228 -226.326 -146.409 -258.608 -66.7069 PRESSAVG: 44814000 -56.5187 6.94639 26.5767 6.94639 51.9553 38.7681 26.5767 38.7681 -6.31245 GPRESSAVG: 44814000 -55.5658 5.33484 25.8388 6.16435 52.8492 40.5232 25.1499 39.1037 -6.10282 TIMING: 44814000 CPU: 56829.2, 0.00923219/step Wall: 56829.2, 0.00923219/step, 13.2995 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44814000 1898.4949 10310.2879 6868.4185 106.5286 -81615.7778 777.9473 0.0000 0.0000 24314.7596 -37339.3408 308.9951 -61654.1005 -37157.9712 310.2104 224.6321 257.6220 349310.9313 -3.6253 -2.9398 PRESSURE: 44814500 52.7492 238.128 -118.11 238.128 -375.766 366.478 -118.11 366.478 63.356 GPRESSURE: 44814500 -22.4385 163.038 -54.3281 347.389 -322.618 239.027 -194.534 207.378 135.605 PRESSAVG: 44814500 -20.3013 46.3203 65.7626 46.3203 23.4152 54.6908 65.7626 54.6908 41.6298 GPRESSAVG: 44814500 -19.6788 45.0883 65.8269 45.2213 22.6834 53.6996 64.409 53.0126 42.0297 TIMING: 44814500 CPU: 56833.9, 0.00924692/step Wall: 56833.9, 0.00924692/step, 13.3194 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44814500 1919.5499 10493.0543 6848.7004 100.4408 -81380.9668 511.7639 0.0000 0.0000 24239.0469 -37268.4106 308.0330 -61507.4575 -37091.4661 308.9811 -86.5535 -69.8169 349957.6821 14.9146 15.0114 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 57.2115 -132.158 159.413 -132.158 85.9016 -25.4511 159.413 -25.4511 -32.9309 GPRESSURE: 44815000 35.0763 -104.842 154.598 -226.431 64.5315 -82.3589 194.974 49.6966 34.2919 PRESSAVG: 44815000 90.7465 -22.7226 55.0831 -22.7226 -31.0492 8.81656 55.0831 8.81656 4.44577 GPRESSAVG: 44815000 91.6999 -22.5127 54.493 -23.7213 -31.412 10.0265 54.5636 8.99284 4.17719 TIMING: 44815000 CPU: 56838.5, 0.00924358/step Wall: 56838.5, 0.00924358/step, 13.3133 hours remaining, 3914.058594 MB of memory 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 1932.2754 10277.2258 6915.9235 84.7903 -81550.5500 780.9983 0.0000 0.0000 24108.6209 -37450.7158 306.3755 -61559.3367 -37280.1763 308.9222 36.7274 44.6332 351438.5691 21.3810 21.4884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44815000 LDB: ============= START OF LOAD BALANCING ============== 56843.7 LDB: ============== END OF LOAD BALANCING =============== 56843.7 LDB: =============== DONE WITH MIGRATION ================ 56843.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56844.1 LDB: Largest compute 1338 load 0.044125 is 13.5% of average load 0.328051 LDB: Average compute 0.011241 is 3.4% of average load 0.328051 LDB: TIME 56844.1 LOAD: AVG 0.328051 MAX 0.35168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56844.1 LOAD: AVG 0.328051 MAX 0.35168 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56844.1 LOAD: AVG 0.328051 MAX 0.345788 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56844.1 LDB: =============== DONE WITH MIGRATION ================ 56844.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44815500 424.282 -134.95 -88.4977 -134.95 572.854 -156.948 -88.4977 -156.948 878.806 GPRESSURE: 44815500 501.344 -7.07322 -94.5654 -15.7188 532.544 69.0111 -16.9306 -92.7026 870.129 PRESSAVG: 44815500 7.6222 72.2182 -14.8077 72.2182 36.1237 -27.6997 -14.8077 -27.6997 -11.4355 GPRESSAVG: 44815500 7.82453 71.726 -15.1958 73.9654 34.7688 -27.6246 -14.0553 -27.2856 -10.8885 TIMING: 44815500 CPU: 56843.1, 0.00929477/step Wall: 56843.1, 0.00929477/step, 13.3858 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44815500 1877.7915 10400.4111 6898.9801 89.3018 -81625.3782 836.4239 0.0000 0.0000 24233.0778 -37289.3921 307.9571 -61522.4699 -37113.1982 308.8401 625.3139 634.6724 350272.0784 10.7701 10.5683 PRESSURE: 44816000 -217.896 -431.778 -161.661 -431.778 138.063 -52.896 -161.661 -52.896 128.499 GPRESSURE: 44816000 -328.093 -439.381 -195.445 -249.452 115.713 -130.653 -189.538 -5.14221 284.053 PRESSAVG: 44816000 11.9857 -16.4224 -3.33498 -16.4224 -30.4101 -3.13118 -3.33498 -3.13118 0.137004 GPRESSAVG: 44816000 12.7045 -15.3237 -0.636641 -17.9358 -30.2882 -3.55764 -3.56958 -3.17654 0.310463 TIMING: 44816000 CPU: 56847.7, 0.00918373/step Wall: 56847.7, 0.00918373/step, 13.2246 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44816000 1912.8422 10310.9552 6973.4670 105.8759 -81633.9888 807.3286 0.0000 0.0000 24350.0517 -37173.4681 309.4436 -61523.5198 -36995.3562 309.8181 16.2218 23.8912 350263.6136 -6.0958 -5.7577 PRESSURE: 44816500 -214.112 67.4809 48.8536 67.4809 322.83 229.532 48.8536 229.532 -14.685 GPRESSURE: 44816500 -91.918 36.5934 189.226 104.406 328.794 -15.4612 68.2904 329.635 -20.3198 PRESSAVG: 44816500 -9.10764 40.2975 -43.0216 40.2975 9.86246 15.8247 -43.0216 15.8247 -2.79242 GPRESSAVG: 44816500 -9.3425 42.0421 -43.6454 39.1819 9.0501 12.9774 -40.8354 15.6442 -4.07046 TIMING: 44816500 CPU: 56852.3, 0.00925703/step Wall: 56852.3, 0.00925703/step, 13.3288 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44816500 1922.3787 10376.9569 6889.5402 93.1584 -81610.0938 739.9264 0.0000 0.0000 24402.7572 -37185.3760 310.1134 -61588.1332 -37004.7421 309.8901 31.3444 72.1855 350961.2014 -0.6792 -1.4543 LDB: ============= START OF LOAD BALANCING ============== 56858.5 LDB: ============== END OF LOAD BALANCING =============== 56858.5 LDB: =============== DONE WITH MIGRATION ================ 56858.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56858.9 LDB: Largest compute 3083 load 0.043750 is 13.3% of average load 0.329925 LDB: Average compute 0.011234 is 3.4% of average load 0.329925 LDB: TIME 56858.9 LOAD: AVG 0.329925 MAX 0.356781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56858.9 LOAD: AVG 0.329925 MAX 0.356781 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56858.9 LOAD: AVG 0.329925 MAX 0.347768 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56858.9 LDB: =============== DONE WITH MIGRATION ================ 56858.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44817000 251.339 -210.603 -127.474 -210.603 -266.794 -344.065 -127.474 -344.065 278.218 GPRESSURE: 44817000 354.998 -128.084 -280.444 -139.329 -207.705 -345.437 110.094 -319.232 198.649 PRESSAVG: 44817000 27.9126 67.117 -30.8223 67.117 4.15433 -58.8369 -30.8223 -58.8369 -20.29 GPRESSAVG: 44817000 26.7334 66.9229 -29.6498 67.65 4.44541 -58.2492 -29.9604 -58.9724 -20.929 TIMING: 44817000 CPU: 56857, 0.00930107/step Wall: 56857, 0.00930107/step, 13.391 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44817000 1888.1980 10253.6288 6858.7925 83.3405 -81221.6257 429.6826 0.0000 0.0000 24428.0494 -37279.9341 310.4348 -61707.9835 -37104.3467 310.3472 87.5878 115.3140 349003.0676 3.9256 3.4166 PRESSURE: 44817500 -653.801 -103.73 -660.447 -103.73 -250.245 57.0219 -660.447 57.0219 176.023 GPRESSURE: 44817500 -351.091 -3.46041 -609.816 42.7032 -377.185 203.528 -449.552 9.34865 47.1633 PRESSAVG: 44817500 28.9502 -5.20737 -3.89671 -5.20737 -21.6915 -41.4596 -3.89671 -41.4596 13.2826 GPRESSAVG: 44817500 29.7483 -5.58786 -3.32118 -4.06514 -23.8428 -39.5887 -3.34675 -42.5886 11.0728 TIMING: 44817500 CPU: 56861.6, 0.00930879/step Wall: 56861.6, 0.00930879/step, 13.4008 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44817500 1924.4085 10426.0681 6863.0277 96.1805 -81531.8386 796.6066 0.0000 0.0000 24349.1925 -37076.3548 309.4327 -61425.5473 -36895.1358 310.1864 -242.6745 -227.0377 350229.6855 6.8471 5.6594 PRESSURE: 44818000 73.6437 51.8291 -111.148 51.8291 -592.923 -120.232 -111.148 -120.232 -426.781 GPRESSURE: 44818000 220.773 61.4776 -44.1156 -28.3565 -530.848 -108.784 -140.927 -220.237 -542.696 PRESSAVG: 44818000 -17.5826 50.3092 -4.38585 50.3092 42.9456 4.05712 -4.38585 4.05712 -13.1382 GPRESSAVG: 44818000 -18.5952 52.2386 -4.11184 48.2776 42.6394 3.99986 -4.62828 3.67109 -13.7729 TIMING: 44818000 CPU: 56866.3, 0.00926205/step Wall: 56866.3, 0.00926205/step, 13.3322 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44818000 1899.7128 10349.0653 6932.8614 93.3742 -81046.6469 398.3423 0.0000 0.0000 24267.6914 -37105.5996 308.3970 -61373.2909 -36926.2016 310.3813 -315.3533 -284.2571 351790.5043 4.0749 3.4238 PRESSURE: 44818500 376.587 -267.272 -278.374 -267.272 -20.0545 -280.154 -278.374 -280.154 118.171 GPRESSURE: 44818500 301.032 -397.742 -58.4764 -321.17 21.8209 -248.055 -443.741 -327.154 203.781 PRESSAVG: 44818500 -106.45 -17.1485 -38.9714 -17.1485 97.034 -45.6615 -38.9714 -45.6615 0.335371 GPRESSAVG: 44818500 -107.064 -18.2532 -36.3317 -17.0885 98.4692 -47.6896 -35.5039 -44.961 0.192401 TIMING: 44818500 CPU: 56870.9, 0.00928702/step Wall: 56870.9, 0.00928702/step, 13.3669 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44818500 1952.0755 10497.1947 6856.4056 87.1792 -81412.2545 617.1840 0.0000 0.0000 24601.3461 -36800.8694 312.6371 -61402.2156 -36620.1687 310.3457 158.2344 175.5446 351059.1285 -3.0270 -2.8007 LDB: ============= START OF LOAD BALANCING ============== 56873.4 LDB: ============== END OF LOAD BALANCING =============== 56873.4 LDB: =============== DONE WITH MIGRATION ================ 56873.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56873.8 LDB: Largest compute 3084 load 0.046695 is 14.2% of average load 0.327858 LDB: Average compute 0.011201 is 3.4% of average load 0.327858 LDB: TIME 56873.8 LOAD: AVG 0.327858 MAX 0.354038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56873.8 LOAD: AVG 0.327858 MAX 0.354038 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56873.8 LOAD: AVG 0.327858 MAX 0.34515 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56873.8 LDB: =============== DONE WITH MIGRATION ================ 56873.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44819000 -625.861 -118.313 -202.021 -118.313 -456.213 -554.601 -202.021 -554.601 133.059 GPRESSURE: 44819000 -527.083 -238.083 -96.8196 -222.305 -455.358 -412.493 -154.664 -474.304 17.7342 PRESSAVG: 44819000 -5.92912 -21.6502 -13.2701 -21.6502 29.6745 -40.7034 -13.2701 -40.7034 9.46939 GPRESSAVG: 44819000 -5.7191 -19.6812 -14.3171 -22.7771 28.4709 -39.5099 -14.8834 -40.5841 9.71227 TIMING: 44819000 CPU: 56875.5, 0.00925772/step Wall: 56875.5, 0.00925772/step, 13.3234 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44819000 1951.1102 10548.0415 6906.7847 95.3419 -80918.1246 270.9459 0.0000 0.0000 24356.0729 -36789.8275 309.5201 -61145.9004 -36615.7454 311.0718 -316.3386 -321.5690 351929.9848 11.0716 10.8213 PRESSURE: 44819500 -235.772 321.63 23.5999 321.63 -400.077 183.339 23.5999 183.339 -116.679 GPRESSURE: 44819500 -309.735 209.046 62.7073 357.999 -256.738 151.526 189.64 168.919 -236.024 PRESSAVG: 44819500 -28.7542 28.2416 -23.4074 28.2416 39.4727 -38.2436 -23.4074 -38.2436 10.3457 GPRESSAVG: 44819500 -29.012 27.0309 -21.9329 29.0892 38.9104 -37.301 -25.8276 -39.3931 9.52594 TIMING: 44819500 CPU: 56880.2, 0.00929388/step Wall: 56880.2, 0.00929388/step, 13.3741 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44819500 1872.1849 10437.3848 6883.0034 97.5163 -81383.0371 530.8886 0.0000 0.0000 24341.9714 -37220.0877 309.3409 -61562.0591 -37036.1464 311.3300 -250.8423 -267.4990 350815.8597 7.0214 6.4748 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 76.3216 -69.5054 -67.6029 -69.5054 31.8454 194.286 -67.6029 194.286 217.449 GPRESSURE: 44820000 190.602 -47.372 -70.1337 -228.475 94.905 72.4186 -216.195 103.798 108.196 PRESSAVG: 44820000 37.9634 14.1463 -62.1657 14.1463 -71.31 -18.9329 -62.1657 -18.9329 -14.4823 GPRESSAVG: 44820000 38.746 13.7982 -60.9191 13.4128 -70.548 -21.2498 -62.2756 -18.7263 -15.0489 TIMING: 44820000 CPU: 56884.9, 0.00934408/step Wall: 56884.9, 0.00934408/step, 13.4451 hours remaining, 3914.058594 MB of memory 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 1932.7114 10383.4094 6905.3171 94.6739 -81446.3801 519.3693 0.0000 0.0000 24415.2666 -37195.6324 310.2724 -61610.8990 -37017.0912 309.4108 108.5386 131.2342 350758.9468 -15.9430 -15.6170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44820000 LDB: ============= START OF LOAD BALANCING ============== 56888.3 LDB: ============== END OF LOAD BALANCING =============== 56888.3 LDB: =============== DONE WITH MIGRATION ================ 56888.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56888.7 LDB: Largest compute 238 load 0.043756 is 13.4% of average load 0.326967 LDB: Average compute 0.011202 is 3.4% of average load 0.326967 LDB: TIME 56888.7 LOAD: AVG 0.326967 MAX 0.352563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56888.7 LOAD: AVG 0.326967 MAX 0.352563 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56888.7 LOAD: AVG 0.326967 MAX 0.344717 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56888.7 LDB: =============== DONE WITH MIGRATION ================ 56888.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44820500 45.3146 -126.194 -416.882 -126.194 -242.348 -343.559 -416.882 -343.559 -290.816 GPRESSURE: 44820500 57.4866 -79.7727 -303.017 -33.2418 -34.4817 -353.139 -249.36 -290.123 -397.407 PRESSAVG: 44820500 21.2944 -26.623 -9.69538 -26.623 -34.4893 -17.5455 -9.69538 -17.5455 15.1142 GPRESSAVG: 44820500 22.5431 -27.2127 -9.8458 -27.0605 -34.5907 -18.6487 -8.3127 -17.2513 15.7184 TIMING: 44820500 CPU: 56889.5, 0.00934763/step Wall: 56889.5, 0.00934763/step, 13.4489 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44820500 1917.6448 10549.5297 6865.9781 78.6488 -81446.8176 579.5737 0.0000 0.0000 24559.7006 -36895.7418 312.1079 -61455.4424 -36720.7623 310.0302 -162.6163 -124.8007 350103.7476 0.6398 1.2236 PRESSURE: 44821000 70.433 -277.018 -343.138 -277.018 -330.565 -29.192 -343.138 -29.192 -179.458 GPRESSURE: 44821000 87.7916 -52.8712 -367.628 -211.244 -387.444 91.0488 -244.22 -71.9514 -31.1303 PRESSAVG: 44821000 52.846 -16.581 -13.2623 -16.581 -13.1801 -0.327596 -13.2623 -0.327596 -7.33884 GPRESSAVG: 44821000 52.9689 -16.3486 -12.0317 -16.8938 -12.2878 0.194238 -14.1745 0.17305 -5.49481 TIMING: 44821000 CPU: 56894.2, 0.00925438/step Wall: 56894.2, 0.00925438/step, 13.3135 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44821000 1903.8623 10581.7042 6921.7210 91.6855 -81390.3915 559.3926 0.0000 0.0000 24368.5149 -36963.5112 309.6783 -61332.0261 -36790.5021 311.0315 -146.5300 -110.2608 349708.9469 10.7757 11.7287 PRESSURE: 44821500 -12.097 115.933 168.955 115.933 -95.3904 -113.77 168.955 -113.77 -219.647 GPRESSURE: 44821500 111 76.6526 15.5543 80.5486 -108.73 -92.0266 198.837 -106.653 -255.501 PRESSAVG: 44821500 33.3441 -18.2715 -26.6642 -18.2715 -36.0236 43.5951 -26.6642 43.5951 17.241 GPRESSAVG: 44821500 33.4212 -18.578 -25.6851 -20.4316 -34.456 43.178 -27.6372 45.462 17.3884 TIMING: 44821500 CPU: 56898.8, 0.00922814/step Wall: 56898.8, 0.00922814/step, 13.2744 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44821500 1957.1540 10481.7461 6889.9443 92.5984 -81606.1375 671.7457 0.0000 0.0000 24387.8285 -37125.1206 309.9237 -61512.9491 -36949.3887 310.7854 -109.0449 -84.4105 350648.4605 4.8538 5.4512 LDB: ============= START OF LOAD BALANCING ============== 56903.1 LDB: ============== END OF LOAD BALANCING =============== 56903.1 LDB: =============== DONE WITH MIGRATION ================ 56903.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56903.5 LDB: Largest compute 3083 load 0.042997 is 13.1% of average load 0.327658 LDB: Average compute 0.011185 is 3.4% of average load 0.327658 LDB: TIME 56903.5 LOAD: AVG 0.327658 MAX 0.352986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56903.5 LOAD: AVG 0.327658 MAX 0.352986 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56903.5 LOAD: AVG 0.327658 MAX 0.344992 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56903.5 LDB: =============== DONE WITH MIGRATION ================ 56903.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44822000 -39.9824 -93.5693 63.3509 -93.5693 249.374 -124.347 63.3509 -124.347 342.171 GPRESSURE: 44822000 -8.24015 -71.273 37.5647 -38.1505 259.864 -120.217 -55.8905 -99.883 307.446 PRESSAVG: 44822000 44.7665 -11.8056 10.582 -11.8056 -2.32515 -25.8484 10.582 -25.8484 -20.1264 GPRESSAVG: 44822000 46.3171 -7.47382 11.0234 -12.5819 -4.32747 -25.9079 9.19509 -24.4144 -20.8611 TIMING: 44822000 CPU: 56903.4, 0.00923475/step Wall: 56903.4, 0.00923475/step, 13.2827 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44822000 1872.1445 10567.1178 6923.4441 88.2766 -81507.4380 655.2142 0.0000 0.0000 24308.5612 -37092.6796 308.9164 -61401.2408 -36911.7372 311.1714 183.8541 186.3569 351300.4838 7.4383 7.0429 PRESSURE: 44822500 222.18 51.2713 26.164 51.2713 -140.314 391.982 26.164 391.982 -560.334 GPRESSURE: 44822500 90.6759 66.7694 174.455 62.7154 -179.737 456.707 3.4752 299.091 -373.868 PRESSAVG: 44822500 -8.32342 43.7958 8.2412 43.7958 43.2971 88.5214 8.2412 88.5214 23.5261 GPRESSAVG: 44822500 -9.13421 42.7246 7.09269 43.0615 43.0693 88.9354 10.8279 89.8768 24.4821 TIMING: 44822500 CPU: 56908, 0.0092194/step Wall: 56908, 0.0092194/step, 13.2593 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44822500 1874.5373 10440.1499 6878.9717 87.3860 -81402.1427 506.9635 0.0000 0.0000 24551.5212 -37062.6131 312.0039 -61614.1344 -36886.8693 311.3203 -159.4893 -154.3098 350763.2031 19.4999 19.4724 PRESSURE: 44823000 310.025 -125.468 -195.309 -125.468 133.063 55.0844 -195.309 55.0844 296.444 GPRESSURE: 44823000 287.639 -95.3189 -209.133 54.0087 116.362 93.331 -332.934 20.0334 345.407 PRESSAVG: 44823000 4.18512 40.8913 14.7849 40.8913 -40.2127 55.8322 14.7849 55.8322 8.72959 GPRESSAVG: 44823000 2.44462 38.9243 14.2426 41.7526 -40.3738 55.5762 13.174 55.5928 9.93748 TIMING: 44823000 CPU: 56912.6, 0.00922454/step Wall: 56912.6, 0.00922454/step, 13.2654 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44823000 1927.3085 10502.1741 6900.2802 80.0165 -81926.9622 1080.4475 0.0000 0.0000 24576.8561 -36859.8793 312.3259 -61436.7354 -36689.6559 310.3023 246.5108 249.8030 351267.8866 -9.0993 -9.3306 LDB: ============= START OF LOAD BALANCING ============== 56917.9 LDB: ============== END OF LOAD BALANCING =============== 56917.9 LDB: =============== DONE WITH MIGRATION ================ 56917.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56918.2 LDB: Largest compute 454 load 0.043374 is 13.2% of average load 0.327633 LDB: Average compute 0.011187 is 3.4% of average load 0.327633 LDB: TIME 56918.2 LOAD: AVG 0.327633 MAX 0.354331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56918.2 LOAD: AVG 0.327633 MAX 0.354331 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56918.2 LOAD: AVG 0.327633 MAX 0.345392 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56918.2 LDB: =============== DONE WITH MIGRATION ================ 56918.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44823500 -177.531 -403.819 -64.4837 -403.819 210.434 458.508 -64.4837 458.508 -325.591 GPRESSURE: 44823500 -126.122 -444.58 -27.0339 -248.374 187.066 518.23 12.555 205.968 -241.516 PRESSAVG: 44823500 32.8258 7.2198 -50.4467 7.2198 3.10132 28.7978 -50.4467 28.7978 -4.39745 GPRESSAVG: 44823500 33.7946 8.82093 -48.5937 5.52412 4.76496 30.3884 -50.7449 29.1886 -5.24299 TIMING: 44823500 CPU: 56917.3, 0.00927033/step Wall: 56917.3, 0.00927033/step, 13.33 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44823500 2009.7357 10315.5796 6921.1216 88.4535 -81546.7426 810.7088 0.0000 0.0000 24230.2919 -37170.8514 307.9217 -61401.1433 -37003.7185 310.3588 -97.5625 -60.1907 351220.5390 10.5099 11.1055 PRESSURE: 44824000 847.821 167.302 -10.4983 167.302 476.596 -236.373 -10.4983 -236.373 639.674 GPRESSURE: 44824000 918.579 219.393 -132.378 18.2595 545.725 -148.13 27.9506 -248.081 557.18 PRESSAVG: 44824000 54.9572 44.6243 30.5249 44.6243 -3.99742 11.7142 30.5249 11.7142 -9.28356 GPRESSAVG: 44824000 56.0434 45.5207 32.5528 44.5129 -4.66 9.55653 31.9891 11.7493 -8.16072 TIMING: 44824000 CPU: 56921.9, 0.00918627/step Wall: 56921.9, 0.00918627/step, 13.2078 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44824000 1903.9603 10365.5269 6920.6726 87.0968 -81625.2347 800.8672 0.0000 0.0000 24532.8987 -37014.2122 311.7673 -61547.1108 -36839.1868 310.0588 654.6969 673.8282 349570.9384 13.8921 14.4076 PRESSURE: 44824500 304.19 -165.945 -311.659 -165.945 -482.289 12.5172 -311.659 12.5172 -121.327 GPRESSURE: 44824500 194.382 -183.109 -212.951 -47.6914 -384.121 -102.905 -57.0997 42.5118 -60.9741 PRESSAVG: 44824500 -49.7519 -4.71826 -4.27225 -4.71826 13.0044 -32.6945 -4.27225 -32.6945 -1.09236 GPRESSAVG: 44824500 -51.0423 -6.25291 -5.43464 -2.97662 14.3991 -33.5134 -4.57518 -33.4231 -0.446196 TIMING: 44824500 CPU: 56926.4, 0.00915174/step Wall: 56926.4, 0.00915173/step, 13.1569 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44824500 1839.5761 10505.8492 6886.1634 94.1747 -81149.5648 383.0012 0.0000 0.0000 24333.3913 -37107.4089 309.2319 -61440.8002 -36937.7889 309.9545 -99.8084 -83.5710 350613.1379 -12.6133 -12.3632 LDB: ============= START OF LOAD BALANCING ============== 56932.6 LDB: ============== END OF LOAD BALANCING =============== 56932.6 LDB: =============== DONE WITH MIGRATION ================ 56932.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56933 LDB: Largest compute 1184 load 0.042528 is 13.0% of average load 0.327999 LDB: Average compute 0.011205 is 3.4% of average load 0.327999 LDB: TIME 56933 LOAD: AVG 0.327999 MAX 0.360151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56933 LOAD: AVG 0.327999 MAX 0.360151 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56933 LOAD: AVG 0.327999 MAX 0.345833 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56933 LDB: =============== DONE WITH MIGRATION ================ 56933 Info: useSync: 1 useProxySync: 0 PRESSURE: 44825000 -60.8495 -166.461 300.686 -166.461 -323.968 153.638 300.686 153.638 -119.047 GPRESSURE: 44825000 41.9006 -3.33564 371.647 -100.009 -353.144 213.528 206.441 153.448 -111.06 PRESSAVG: 44825000 13.2093 5.06649 -31.1525 5.06649 26.6725 46.8133 -31.1525 46.8133 -38.4958 GPRESSAVG: 44825000 12.4638 5.22173 -31.5175 4.84683 27.4354 46.9873 -32.1812 46.6429 -39.8079 TIMING: 44825000 CPU: 56931.1, 0.00929692/step Wall: 56931.1, 0.00929692/step, 13.3643 hours remaining, 3914.058594 MB of memory 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 1920.9126 10364.5649 6901.8117 88.9229 -81474.2762 577.2379 0.0000 0.0000 24704.7233 -36916.1028 313.9508 -61620.8261 -36735.3557 310.3096 -167.9548 -140.7679 350573.2834 0.4620 0.0304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44825000 WRITING COORDINATES TO DCD FILE AT STEP 44825000 WRITING COORDINATES TO RESTART FILE AT STEP 44825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44825500 414.614 6.82148 55.5691 6.82148 489.224 130.216 55.5691 130.216 239.15 GPRESSURE: 44825500 452.801 -153.004 27.7049 -128.8 494.603 5.59858 88.4244 110.523 151.847 PRESSAVG: 44825500 -24.4248 54.1068 -12.6183 54.1068 75.2844 10.3497 -12.6183 10.3497 0.0177811 GPRESSAVG: 44825500 -24.3433 54.6252 -11.2091 52.6887 74.8251 9.75724 -12.502 11.2432 -0.434733 TIMING: 44825500 CPU: 56935.7, 0.00932642/step Wall: 56935.7, 0.00932642/step, 13.4054 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44825500 1843.8231 10382.0835 6906.0607 82.0468 -81688.8346 822.7400 0.0000 0.0000 24425.4899 -37226.5906 310.4023 -61652.0805 -37046.5039 309.4543 380.9959 366.4171 350603.7614 16.9591 16.6824 PRESSURE: 44826000 -243.032 -245.511 241.689 -245.511 140.07 -474.509 241.689 -474.509 169.434 GPRESSURE: 44826000 -194.075 -115.706 126.483 -155.008 60.9652 -452.892 119.498 -361.189 268.861 PRESSAVG: 44826000 39.8112 32.4745 -27.132 32.4745 -69.7854 -31.9601 -27.132 -31.9601 -5.20666 GPRESSAVG: 44826000 38.6037 32.7084 -25.9065 32.1318 -69.8709 -32.4913 -28.7373 -32.2138 -6.32151 TIMING: 44826000 CPU: 56940.3, 0.00922342/step Wall: 56940.3, 0.00922342/step, 13.2561 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44826000 1852.9418 10433.4402 6880.7322 93.2957 -81718.8879 773.4404 0.0000 0.0000 24525.3928 -37159.6448 311.6719 -61685.0376 -36970.8366 309.8885 22.1572 45.2503 349365.8730 -11.7270 -12.5296 PRESSURE: 44826500 -423.633 -3.06651 -240.008 -3.06651 -55.3473 216.684 -240.008 216.684 -348.077 GPRESSURE: 44826500 -442.877 -18.2513 -165.865 97.3437 -42.1856 202.238 -352.452 300.58 -295.916 PRESSAVG: 44826500 -17.704 -8.19025 -35.9361 -8.19025 38.0274 -27.6452 -35.9361 -27.6452 3.19099 GPRESSAVG: 44826500 -17.3291 -8.7681 -37.2859 -7.48178 36.955 -28.0096 -35.3575 -28.5619 2.67055 TIMING: 44826500 CPU: 56945, 0.0092821/step Wall: 56945, 0.0092821/step, 13.3391 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44826500 1863.9337 10506.8526 6854.0576 87.9832 -81429.2717 613.0985 0.0000 0.0000 24411.6332 -37091.7129 310.2262 -61503.3461 -36916.9120 309.3484 -275.6857 -260.3261 351120.1317 7.8381 7.4321 LDB: ============= START OF LOAD BALANCING ============== 56947.5 LDB: ============== END OF LOAD BALANCING =============== 56947.5 LDB: =============== DONE WITH MIGRATION ================ 56947.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56947.8 LDB: Largest compute 666 load 0.041358 is 12.6% of average load 0.327358 LDB: Average compute 0.011209 is 3.4% of average load 0.327358 LDB: TIME 56947.8 LOAD: AVG 0.327358 MAX 0.356015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56947.8 LOAD: AVG 0.327358 MAX 0.356015 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56947.8 LOAD: AVG 0.327358 MAX 0.344226 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56947.8 LDB: =============== DONE WITH MIGRATION ================ 56947.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44827000 -194.272 79.9077 53.3253 79.9077 698.626 235.368 53.3253 235.368 -13.7114 GPRESSURE: 44827000 -82.9844 -9.65552 -12.1314 35.7938 517.766 190.01 -94.5866 303.665 146.652 PRESSAVG: 44827000 98.7707 20.9683 -65.459 20.9683 -61.6805 -18.6916 -65.459 -18.6916 -17.7267 GPRESSAVG: 44827000 100.039 20.7416 -66.9188 19.5512 -64.8288 -19.4088 -66.1196 -17.0504 -18.2131 TIMING: 44827000 CPU: 56949.6, 0.00927622/step Wall: 56949.6, 0.00927622/step, 13.3294 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44827000 1945.9958 10463.5446 6925.3221 83.8664 -81526.4351 749.6112 0.0000 0.0000 24575.0687 -36783.0262 312.3032 -61358.0949 -36601.6997 310.8471 163.5474 193.8112 350810.7404 6.4545 5.6658 PRESSURE: 44827500 -2.70754 106.198 -174.751 106.198 148.682 62.0956 -174.751 62.0956 97.028 GPRESSURE: 44827500 21.7108 -28.9979 -50.8223 48.9322 182.151 19.931 -196.426 -59.2579 91.4568 PRESSAVG: 44827500 90.022 -2.57706 2.76654 -2.57706 -11.8515 56.6034 2.76654 56.6034 5.44792 GPRESSAVG: 44827500 88.805 -3.01992 1.96388 -2.17044 -11.7945 56.9207 5.34357 56.496 5.33385 TIMING: 44827500 CPU: 56954.2, 0.00920438/step Wall: 56954.2, 0.00920438/step, 13.2249 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44827500 1933.4286 10459.4689 6901.3304 86.6736 -81624.1478 781.7567 0.0000 0.0000 24303.4010 -37158.0886 308.8508 -61461.4896 -36984.8098 310.7698 81.0007 98.4394 351387.0534 27.8728 27.4481 PRESSURE: 44828000 -33.3441 -407.841 562.113 -407.841 488.245 -214.023 562.113 -214.023 399.526 GPRESSURE: 44828000 95.3795 -232.728 418.017 -332.405 456.143 -271.851 444.832 -161.868 381.174 PRESSAVG: 44828000 13.4351 -33.6475 9.72128 -33.6475 -26.9817 -23.5928 9.72128 -23.5928 9.82152 GPRESSAVG: 44828000 12.9044 -33.2713 10.2887 -34.3698 -29.0735 -25.9254 11.6939 -24.1474 9.73014 TIMING: 44828000 CPU: 56958.8, 0.009209/step Wall: 56958.8, 0.009209/step, 13.2303 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44828000 1885.8650 10508.2352 6962.1620 93.6144 -81511.0768 694.9005 0.0000 0.0000 24360.7590 -37005.5407 309.5797 -61366.2997 -36836.9304 309.7635 284.8092 310.8988 349831.0347 -1.2417 -2.1463 LDB: ============= START OF LOAD BALANCING ============== 56962.2 LDB: ============== END OF LOAD BALANCING =============== 56962.2 LDB: =============== DONE WITH MIGRATION ================ 56962.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56962.6 LDB: Largest compute 1338 load 0.044504 is 13.6% of average load 0.326077 LDB: Average compute 0.011199 is 3.4% of average load 0.326077 LDB: TIME 56962.6 LOAD: AVG 0.326077 MAX 0.353316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56962.6 LOAD: AVG 0.326077 MAX 0.353316 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56962.6 LOAD: AVG 0.326077 MAX 0.343714 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56962.6 LDB: =============== DONE WITH MIGRATION ================ 56962.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44828500 -338.032 198.167 12.3511 198.167 322.864 -221.69 12.3511 -221.69 118.165 GPRESSURE: 44828500 -297.056 231.636 31.0432 36.9367 308.917 -163.092 -85.7554 -183.997 183.06 PRESSAVG: 44828500 -15.4116 20.0753 25.181 20.0753 -0.821515 -8.6373 25.181 -8.6373 -9.83627 GPRESSAVG: 44828500 -15.465 18.8801 25.3035 20.4657 -1.61993 -7.99221 23.7531 -8.61673 -9.61182 TIMING: 44828500 CPU: 56963.4, 0.00921613/step Wall: 56963.4, 0.00921614/step, 13.2392 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44828500 1841.2264 10450.2336 6898.8084 97.4563 -81047.5041 545.0811 0.0000 0.0000 24459.9098 -36754.7885 310.8397 -61214.6982 -36570.0223 309.7765 34.3322 64.9738 351825.6053 -8.6898 -8.8989 PRESSURE: 44829000 -56.5101 25.262 -102.166 25.262 -68.6965 -189.008 -102.166 -189.008 -266.826 GPRESSURE: 44829000 -35.3747 9.88619 -244.505 147.068 -131.821 -280.269 -237.098 -235.042 -184.382 PRESSAVG: 44829000 10.6855 62.8963 -30.6183 62.8963 -1.69012 34.3911 -30.6183 34.3911 12.3177 GPRESSAVG: 44829000 10.6017 62.8352 -31.4994 62.9098 -2.83305 34.158 -30.8174 34.373 11.0433 TIMING: 44829000 CPU: 56968, 0.00918948/step Wall: 56968, 0.00918948/step, 13.1997 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44829000 1937.8175 10513.0670 6905.2519 89.7331 -81182.8211 440.7804 0.0000 0.0000 24531.8628 -36764.3084 311.7541 -61296.1711 -36581.2129 311.3449 -130.6775 -117.1925 350367.2727 7.1044 6.2706 PRESSURE: 44829500 506.692 64.3122 -296.74 64.3122 -157.848 -86.7308 -296.74 -86.7308 -563.693 GPRESSURE: 44829500 351.4 196.51 -165.076 -224.909 -92.3682 54.318 -271.648 -176.84 -435.212 PRESSAVG: 44829500 -4.08492 50.3234 -92.642 50.3234 -47.209 0.450198 -92.642 0.450198 -25.936 GPRESSAVG: 44829500 -4.11269 50.5772 -94.0331 48.9175 -46.4578 0.375553 -93.4632 2.31766 -25.8278 TIMING: 44829500 CPU: 56972.6, 0.00920094/step Wall: 56972.6, 0.00920094/step, 13.2149 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44829500 1894.8471 10417.9138 6890.0857 76.7758 -81180.9140 487.5721 0.0000 0.0000 24534.2556 -36879.4641 311.7845 -61413.7197 -36701.8784 311.4820 -71.6163 -58.7266 351187.6057 -25.7433 -25.4661 LDB: ============= START OF LOAD BALANCING ============== 56976.9 LDB: ============== END OF LOAD BALANCING =============== 56976.9 LDB: =============== DONE WITH MIGRATION ================ 56976.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56977.3 LDB: Largest compute 480 load 0.042327 is 13.0% of average load 0.326537 LDB: Average compute 0.011152 is 3.4% of average load 0.326537 LDB: TIME 56977.3 LOAD: AVG 0.326537 MAX 0.354944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56977.3 LOAD: AVG 0.326537 MAX 0.354944 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56977.3 LOAD: AVG 0.326537 MAX 0.344202 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56977.3 LDB: =============== DONE WITH MIGRATION ================ 56977.3 Info: useSync: 1 useProxySync: 0 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 -158.323 3.86519 -22.0923 3.86519 -92.992 177.103 -22.0923 177.103 -382.148 GPRESSURE: 44830000 -169.436 -88.9366 -2.15039 105.025 -121.914 148.269 49.0511 141.999 -373.76 PRESSAVG: 44830000 -14.5064 49.8453 -4.42078 49.8453 34.5271 24.4314 -4.42078 24.4314 -21.8101 GPRESSAVG: 44830000 -16.2803 49.3753 -4.60796 49.7551 33.1107 23.764 -5.32199 26.5601 -20.7981 TIMING: 44830000 CPU: 56977.3, 0.00924518/step Wall: 56977.3, 0.00924518/step, 13.2771 hours remaining, 3914.058594 MB of memory 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 1903.9207 10592.3446 6871.7258 85.5461 -81318.3958 400.8702 0.0000 0.0000 24434.1587 -37029.8298 310.5125 -61463.9885 -36844.0895 309.5108 -211.1542 -221.7034 351146.6411 -0.5964 -1.3226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44830000 PRESSURE: 44830500 -231.267 -32.7141 -2.29919 -32.7141 -511.362 -273.763 -2.29919 -273.763 60.758 GPRESSURE: 44830500 -223.426 -1.6223 -185.751 -80.0514 -475.527 -368.052 81.6401 -222.535 92.9672 PRESSAVG: 44830500 -16.9339 15.3447 35.0612 15.3447 30.0525 -36.9014 35.0612 -36.9014 4.83502 GPRESSAVG: 44830500 -16.5888 14.6126 33.7688 13.3586 29.57 -36.6499 36.7574 -38.2597 4.56073 TIMING: 44830500 CPU: 56981.9, 0.0093478/step Wall: 56981.9, 0.0093478/step, 13.4232 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44830500 1928.2579 10371.8719 6899.0238 82.7413 -81270.0562 478.9711 0.0000 0.0000 24328.3425 -37180.8475 309.1677 -61509.1901 -36995.1032 309.2320 -227.2904 -201.9952 351757.3531 5.9845 5.8473 PRESSURE: 44831000 538.138 -286.797 -147.104 -286.797 -9.69299 -334.716 -147.104 -334.716 365.355 GPRESSURE: 44831000 589.286 -299.221 -164.296 -151.325 40.43 -461.155 -219.52 -214.029 294.393 PRESSAVG: 44831000 -87.5939 31.3275 14.1666 31.3275 66.4066 14 14.1666 14 -17.3294 GPRESSAVG: 44831000 -88.1528 29.8005 15.1332 31.1008 67.7196 13.9951 14.6481 15.5902 -16.7499 TIMING: 44831000 CPU: 56986.6, 0.00927154/step Wall: 56986.6, 0.00927154/step, 13.3124 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44831000 1858.7351 10390.0711 6845.4198 85.7506 -81442.4588 583.8099 0.0000 0.0000 24246.9419 -37431.7304 308.1333 -61678.6724 -37249.3342 309.0350 297.9333 308.0364 349315.9731 -12.8389 -12.3944 LDB: ============= START OF LOAD BALANCING ============== 56991.8 LDB: ============== END OF LOAD BALANCING =============== 56991.8 LDB: =============== DONE WITH MIGRATION ================ 56991.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56992.2 LDB: Largest compute 590 load 0.041351 is 12.6% of average load 0.328530 LDB: Average compute 0.011225 is 3.4% of average load 0.328530 LDB: TIME 56992.2 LOAD: AVG 0.32853 MAX 0.359461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 56992.2 LOAD: AVG 0.32853 MAX 0.359461 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 56992.2 LOAD: AVG 0.32853 MAX 0.345875 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 56992.2 LDB: =============== DONE WITH MIGRATION ================ 56992.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44831500 -444.509 -101.054 -35.7326 -101.054 -230.237 129.255 -35.7326 129.255 -520.58 GPRESSURE: 44831500 -521.048 53.5713 -123.269 -26.4182 -62.5527 163.952 -44.8404 46.3081 -483.665 PRESSAVG: 44831500 17.5491 31.3139 7.23027 31.3139 16.8366 -7.14331 7.23027 -7.14331 -20.3706 GPRESSAVG: 44831500 16.4603 30.5199 7.59987 33.4503 16.9098 -5.85898 5.94813 -8.65052 -20.8633 TIMING: 44831500 CPU: 56991.2, 0.00922659/step Wall: 56991.2, 0.00922659/step, 13.2466 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44831500 1952.7694 10529.8501 6918.4874 98.0343 -81097.7261 296.2785 0.0000 0.0000 24293.0975 -37009.2091 308.7198 -61302.3066 -36845.5861 309.2736 -398.4423 -355.7550 350694.5412 4.6717 4.1689 PRESSURE: 44832000 -108.69 -86.529 313.371 -86.529 -180.518 93.1334 313.371 93.1334 13.6858 GPRESSURE: 44832000 -133.117 -52.3971 206.591 5.52196 48.7691 -33.067 416.742 133.952 -78.1305 PRESSAVG: 44832000 -51.8134 39.2435 -37.381 39.2435 51.5491 1.63848 -37.381 1.63848 -1.56598 GPRESSAVG: 44832000 -50.8186 38.3198 -35.857 38.9715 51.8563 0.102111 -36.1739 2.52849 -0.784528 TIMING: 44832000 CPU: 56995.8, 0.00918632/step Wall: 56995.8, 0.00918632/step, 13.1875 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44832000 1870.2941 10308.0074 6921.1751 85.3705 -81605.7824 968.3281 0.0000 0.0000 24271.0660 -37181.5411 308.4399 -61452.6072 -37004.4022 310.0404 -91.8408 -54.1596 351155.8000 -0.6101 0.0844 PRESSURE: 44832500 -294.248 -152.862 -199.574 -152.862 -8.17306 -142.215 -199.574 -142.215 30.1494 GPRESSURE: 44832500 -341.231 -46.3015 -198.935 -180.866 97.7256 -161.049 -311.991 -90.1516 53.1056 PRESSAVG: 44832500 -31.9767 9.82252 9.66325 9.82252 19.9805 -22.371 9.66325 -22.371 -0.845466 GPRESSAVG: 44832500 -30.1483 9.94102 7.662 11.3789 17.9195 -22.7335 9.25134 -24.2406 -0.812025 TIMING: 44832500 CPU: 57000.4, 0.00924403/step Wall: 57000.4, 0.00924403/step, 13.269 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44832500 1876.6392 10287.5832 6861.0314 87.5728 -81291.7085 563.9748 0.0000 0.0000 24335.3063 -37279.6007 309.2562 -61614.9071 -37097.7429 310.1083 -90.7574 -63.4666 350598.5477 -4.2806 -4.3469 LDB: ============= START OF LOAD BALANCING ============== 57006.6 LDB: ============== END OF LOAD BALANCING =============== 57006.6 LDB: =============== DONE WITH MIGRATION ================ 57006.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57007 LDB: Largest compute 3084 load 0.043081 is 13.1% of average load 0.328815 LDB: Average compute 0.011228 is 3.4% of average load 0.328815 LDB: TIME 57007 LOAD: AVG 0.328815 MAX 0.354484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57007 LOAD: AVG 0.328815 MAX 0.354484 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57007 LOAD: AVG 0.328815 MAX 0.3466 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57007 LDB: =============== DONE WITH MIGRATION ================ 57007 Info: useSync: 1 useProxySync: 0 PRESSURE: 44833000 -144.4 183.92 -233.756 183.92 -197.739 108.048 -233.756 108.048 -4.09971 GPRESSURE: 44833000 -82.915 122.981 -178.907 221.813 -290.848 173.38 -164.656 243.15 30.0351 PRESSAVG: 44833000 -19.8936 -7.64586 -26.8076 -7.64586 -1.813 -51.2923 -26.8076 -51.2923 4.38926 GPRESSAVG: 44833000 -19.3988 -6.50346 -26.9656 -9.20392 -2.76199 -52.3552 -24.4209 -52.8417 5.84804 TIMING: 44833000 CPU: 57005.1, 0.00932652/step Wall: 57005.1, 0.00932651/step, 13.3861 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44833000 1897.2741 10379.2553 6831.1206 86.3357 -81457.1524 599.3460 0.0000 0.0000 24238.4149 -37425.4057 308.0249 -61663.8206 -37246.8855 309.5617 -115.4129 -114.5761 350452.9987 -5.7725 -5.4376 PRESSURE: 44833500 41.9586 -174.015 175.844 -174.015 -304.52 -216.002 175.844 -216.002 -264.556 GPRESSURE: 44833500 -23.046 -119.495 113.827 -146.082 -319.336 -145.528 256.162 -137.499 -149.533 PRESSAVG: 44833500 100.2 16.5314 17.7422 16.5314 -61.0893 -64.0359 17.7422 -64.0359 -21.4346 GPRESSAVG: 44833500 102.392 13.9565 18.7513 17.33 -60.1297 -63.9469 15.9852 -63.1087 -21.9631 TIMING: 44833500 CPU: 57009.7, 0.00924448/step Wall: 57009.7, 0.00924448/step, 13.2671 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44833500 1878.3305 10277.5471 6879.3238 88.4373 -81277.6562 563.8721 0.0000 0.0000 24248.9007 -37341.2445 308.1582 -61590.1453 -37170.5174 308.7655 -175.7060 -163.9716 349627.6650 5.8922 6.7665 PRESSURE: 44834000 414.839 -31.3461 128.462 -31.3461 -35.1132 -409.987 128.462 -409.987 62.2791 GPRESSURE: 44834000 248.82 116.349 175.146 148.594 74.5408 -343.522 -6.74778 -320.287 164.353 PRESSAVG: 44834000 -5.41689 -48.3928 -9.79368 -48.3928 3.14778 24.2184 -9.79368 24.2184 -12.031 GPRESSAVG: 44834000 -7.01116 -47.0888 -10.2661 -48.2174 1.71987 23.0997 -8.38608 23.5467 -11.7256 TIMING: 44834000 CPU: 57014.3, 0.00925429/step Wall: 57014.3, 0.00925429/step, 13.2799 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44834000 1915.9465 10325.9096 6870.4766 90.0075 -81364.8249 640.7214 0.0000 0.0000 24244.5626 -37277.2007 308.1031 -61521.7633 -37095.9443 308.3320 147.3350 162.5711 349650.2657 -4.7667 -5.6723 PRESSURE: 44834500 312.502 201.995 -435.218 201.995 448.447 199.793 -435.218 199.793 98.1384 GPRESSURE: 44834500 206.342 -14.2145 -452.701 183.148 511.121 38.634 -321.456 159.586 158.475 PRESSAVG: 44834500 -84.2707 8.2918 44.5084 8.2918 51.4238 -45.8765 44.5084 -45.8765 18.0152 GPRESSAVG: 44834500 -84.1677 7.32202 44.339 8.246 50.9452 -46.8502 43.4034 -46.1484 18.4267 TIMING: 44834500 CPU: 57018.9, 0.00922448/step Wall: 57018.9, 0.00922448/step, 13.2359 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44834500 1911.0863 10527.2902 6913.6313 96.0453 -81391.3290 625.6141 0.0000 0.0000 24478.5889 -36839.0729 311.0771 -61317.6618 -36661.6637 310.1177 286.3626 291.9792 350254.8986 -4.9439 -4.9320 LDB: ============= START OF LOAD BALANCING ============== 57021.4 LDB: ============== END OF LOAD BALANCING =============== 57021.4 LDB: =============== DONE WITH MIGRATION ================ 57021.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57021.8 LDB: Largest compute 458 load 0.042577 is 13.0% of average load 0.328702 LDB: Average compute 0.011229 is 3.4% of average load 0.328702 LDB: TIME 57021.8 LOAD: AVG 0.328702 MAX 0.354736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57021.8 LOAD: AVG 0.328702 MAX 0.354736 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57021.8 LOAD: AVG 0.328702 MAX 0.346477 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57021.8 LDB: =============== DONE WITH MIGRATION ================ 57021.8 Info: useSync: 1 useProxySync: 0 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 324.181 39.7917 355.013 39.7917 -87.4503 82.7109 355.013 82.7109 -56.2649 GPRESSURE: 44835000 291.219 -63.9956 401.017 -71.3112 -37.6962 194.697 334.965 155.628 -2.82812 PRESSAVG: 44835000 5.54639 44.2138 2.00879 44.2138 0.881445 -7.54085 2.00879 -7.54085 -10.1179 GPRESSAVG: 44835000 4.91845 42.8907 1.21287 43.4921 2.00994 -6.48941 1.33979 -7.04337 -9.5715 TIMING: 44835000 CPU: 57023.6, 0.00927072/step Wall: 57023.6, 0.00927072/step, 13.3009 hours remaining, 3914.058594 MB of memory 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 1933.4885 10448.9034 6914.5399 87.0202 -81253.2272 439.3947 0.0000 0.0000 24405.8930 -37023.9875 310.1533 -61429.8805 -36836.6062 310.9822 60.1552 83.5651 349738.0195 -1.2300 -0.8810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44835000 PRESSURE: 44835500 506.571 183.266 -321.604 183.266 124.307 175.324 -321.604 175.324 -286.206 GPRESSURE: 44835500 542.266 299.216 -396.379 18.9292 -15.6039 215.587 -206.666 -17.4592 -181.909 PRESSAVG: 44835500 18.4586 25.8488 -33.1795 25.8488 25.5644 -5.97216 -33.1795 -5.97216 -4.46649 GPRESSAVG: 44835500 18.6495 25.3197 -33.0765 26.6049 26.7323 -5.47543 -32.2505 -6.39241 -2.84169 TIMING: 44835500 CPU: 57028.2, 0.00927084/step Wall: 57028.2, 0.00927084/step, 13.2998 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44835500 2026.1978 10490.6943 6852.9441 93.1729 -81536.2918 792.9842 0.0000 0.0000 24527.4907 -36752.8077 311.6985 -61280.2984 -36585.5209 311.9629 114.8907 114.9176 349872.9107 13.1855 14.1801 PRESSURE: 44836000 -295.344 -281.09 253.312 -281.09 -828.074 229.601 253.312 229.601 -520.692 GPRESSURE: 44836000 -358.466 -414.191 166.334 -257.995 -672.525 215.998 160.868 126.198 -533.715 PRESSAVG: 44836000 21.2134 -24.4175 -6.52524 -24.4175 13.8054 14.9691 -6.52524 14.9691 12.1939 GPRESSAVG: 44836000 20.1859 -25.1516 -6.99998 -24.9364 14.2521 17.9096 -6.37295 15.2117 12.5855 TIMING: 44836000 CPU: 57032.8, 0.00929167/step Wall: 57032.8, 0.00929167/step, 13.3284 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44836000 1949.0221 10461.3456 6920.0301 86.0250 -81396.2308 470.3289 0.0000 0.0000 24601.5714 -36907.9077 312.6400 -61509.4791 -36722.8240 311.3708 -548.0365 -521.5685 349413.4326 15.7376 15.6745 LDB: ============= START OF LOAD BALANCING ============== 57036.2 LDB: ============== END OF LOAD BALANCING =============== 57036.2 LDB: =============== DONE WITH MIGRATION ================ 57036.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57036.6 LDB: Largest compute 3083 load 0.043901 is 13.3% of average load 0.329069 LDB: Average compute 0.011300 is 3.4% of average load 0.329069 LDB: TIME 57036.6 LOAD: AVG 0.329069 MAX 0.353472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57036.6 LOAD: AVG 0.329069 MAX 0.353472 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57036.6 LOAD: AVG 0.329069 MAX 0.346606 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57036.6 LDB: =============== DONE WITH MIGRATION ================ 57036.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44836500 -90.9706 -303.092 202.843 -303.092 238.637 -350.947 202.843 -350.947 -79.8567 GPRESSURE: 44836500 -134.395 -259.932 168.362 -107.324 308.944 -287.934 84.8885 -256.443 -71.3403 PRESSAVG: 44836500 26.7874 -37.98 16.9087 -37.98 14.0317 -19.5698 16.9087 -19.5698 -24.4059 GPRESSAVG: 44836500 26.7924 -38.3753 14.9323 -36.7604 12.7599 -19.6695 14.6328 -21.8655 -23.2327 TIMING: 44836500 CPU: 57037.5, 0.00927712/step Wall: 57037.5, 0.00927712/step, 13.3062 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44836500 1866.9197 10433.8496 6868.5892 92.4682 -81330.2764 513.6680 0.0000 0.0000 24415.9471 -37138.8347 310.2810 -61554.7818 -36960.3502 310.3871 22.6032 34.4027 348689.2381 5.4711 5.4399 PRESSURE: 44837000 260.961 16.812 -74.8339 16.812 736.918 333.463 -74.8339 333.463 428.299 GPRESSURE: 44837000 317.495 -21.836 90.2173 -67.0544 706.767 433.985 -162.421 224.604 403.314 PRESSAVG: 44837000 17.2559 1.44667 -3.37919 1.44667 13.346 -16.6958 -3.37919 -16.6958 3.91238 GPRESSAVG: 44837000 18.2232 1.22874 -2.39259 1.62768 12.7846 -18.0115 -4.11785 -15.9328 3.16946 TIMING: 44837000 CPU: 57042.3, 0.00967536/step Wall: 57042.3, 0.00967536/step, 13.8761 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44837000 1929.8456 10477.0858 6845.8462 108.9220 -81566.8669 721.0994 0.0000 0.0000 24653.7736 -36830.2943 313.3034 -61484.0679 -36657.3382 310.8047 475.3929 475.8586 349317.2311 11.5048 11.3924 PRESSURE: 44837500 -634.575 228.39 139.984 228.39 242.4 416.482 139.984 416.482 668.956 GPRESSURE: 44837500 -540.137 82.3998 78.8981 226.056 214.451 556.68 228.607 445.128 707.089 PRESSAVG: 44837500 -12.2376 -42.3508 -24.8776 -42.3508 32.5744 -7.3168 -24.8776 -7.3168 16.3735 GPRESSAVG: 44837500 -11.6639 -42.6323 -24.5552 -42.9651 31.7082 -7.90344 -23.5762 -5.52096 17.4921 TIMING: 44837500 CPU: 57047, 0.0093037/step Wall: 57047, 0.0093037/step, 13.3418 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44837500 1907.1907 10372.7055 6944.0775 85.3958 -81175.5600 543.7831 0.0000 0.0000 24260.7533 -37061.6542 308.3088 -61322.4074 -36886.3087 311.5043 92.2602 127.1343 350504.0856 12.2368 12.5122 LDB: ============= START OF LOAD BALANCING ============== 57051.3 LDB: ============== END OF LOAD BALANCING =============== 57051.3 LDB: =============== DONE WITH MIGRATION ================ 57051.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57051.7 LDB: Largest compute 3083 load 0.043676 is 13.3% of average load 0.328062 LDB: Average compute 0.011208 is 3.4% of average load 0.328062 LDB: TIME 57051.7 LOAD: AVG 0.328062 MAX 0.353176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57051.7 LOAD: AVG 0.328062 MAX 0.353176 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57051.7 LOAD: AVG 0.328062 MAX 0.345866 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57051.7 LDB: =============== DONE WITH MIGRATION ================ 57051.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44838000 -590.826 -96.268 160.94 -96.268 430.809 56.8204 160.94 56.8204 -82.0844 GPRESSURE: 44838000 -746.329 -128.964 136.448 -121.982 478.745 240.93 244.233 5.4898 98.3652 PRESSAVG: 44838000 -71.3804 -36.2442 40.4347 -36.2442 59.7577 0.248319 40.4347 0.248319 -11.6194 GPRESSAVG: 44838000 -69.9915 -36.1533 39.2126 -37.0295 60.5623 0.254246 39.1189 0.0285786 -10.623 TIMING: 44838000 CPU: 57051.6, 0.00925442/step Wall: 57051.6, 0.00925442/step, 13.2698 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44838000 1968.1978 10347.4466 6852.7694 91.6084 -81106.8166 464.2928 0.0000 0.0000 24435.2498 -36947.2518 310.5263 -61382.5016 -36774.0605 310.7767 -80.7004 -56.4063 351121.6151 -7.7474 -6.6841 PRESSURE: 44838500 -365.507 -31.6964 110.909 -31.6964 -563.691 -221.715 110.909 -221.715 486.085 GPRESSURE: 44838500 -321.291 -104.147 96.9578 -5.04133 -389.938 -229.536 85.7806 -202.758 360.566 PRESSAVG: 44838500 -15.6822 -39.9097 68.2063 -39.9097 88.401 60.5487 68.2063 60.5487 -5.37914 GPRESSAVG: 44838500 -15.7021 -42.1241 68.2666 -39.741 89.7116 60.2531 65.0793 58.9079 -6.44199 TIMING: 44838500 CPU: 57056.2, 0.00929807/step Wall: 57056.2, 0.00929807/step, 13.3311 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44838500 1927.9132 10499.9534 6816.7491 90.1470 -81473.1970 603.9635 0.0000 0.0000 24417.9198 -37116.5510 310.3061 -61534.4708 -36938.4337 311.7067 -147.7044 -116.8875 351370.6435 22.4466 22.5225 PRESSURE: 44839000 -676.435 -276.552 146.886 -276.552 -567.222 -18.3057 146.886 -18.3057 -88.0992 GPRESSURE: 44839000 -677.655 -156.099 94.6278 -327.088 -573.538 -131.124 57.0923 95.9896 -30.9477 PRESSAVG: 44839000 17.902 0.592105 3.4484 0.592105 11.8154 -6.3915 3.4484 -6.3915 -33.8458 GPRESSAVG: 44839000 17.8452 1.91678 3.94981 1.78613 11.0144 -8.46777 3.21808 -4.65676 -33.8922 TIMING: 44839000 CPU: 57060.9, 0.00927109/step Wall: 57060.9, 0.00927109/step, 13.2911 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44839000 1975.2380 10381.4697 6889.0792 93.4618 -81304.5211 269.1558 0.0000 0.0000 24387.4843 -37308.6323 309.9193 -61696.1166 -37125.7929 310.4514 -443.9185 -427.3801 350073.9755 -1.3761 -1.6775 LDB: ============= START OF LOAD BALANCING ============== 57066.1 LDB: ============== END OF LOAD BALANCING =============== 57066.1 LDB: =============== DONE WITH MIGRATION ================ 57066.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57066.5 LDB: Largest compute 1040 load 0.041998 is 12.8% of average load 0.329220 LDB: Average compute 0.011237 is 3.4% of average load 0.329220 LDB: TIME 57066.5 LOAD: AVG 0.32922 MAX 0.352591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57066.5 LOAD: AVG 0.32922 MAX 0.352591 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57066.5 LOAD: AVG 0.32922 MAX 0.34679 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57066.5 LDB: =============== DONE WITH MIGRATION ================ 57066.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44839500 23.8927 51.5513 -80.1032 51.5513 467.093 -313.591 -80.1032 -313.591 -447.776 GPRESSURE: 44839500 -47.2919 68.3137 -231.138 -14.3825 485.074 -250.843 -13.3913 -250.762 -283.241 PRESSAVG: 44839500 -94.9023 22.2829 38.8635 22.2829 66.18 -27.9757 38.8635 -27.9757 -2.98647 GPRESSAVG: 44839500 -97.2377 22.6666 38.459 20.952 65.5162 -30.0487 40.5713 -27.7667 -3.31053 TIMING: 44839500 CPU: 57065.5, 0.00933062/step Wall: 57065.5, 0.00933062/step, 13.3752 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44839500 1968.7095 10462.5460 6872.9927 98.9390 -81582.9059 701.7826 0.0000 0.0000 24447.5569 -37030.3792 310.6827 -61477.9360 -36845.6295 309.6264 14.4032 51.5137 348827.2994 -10.5696 -11.6774 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 -162.118 23.2337 309.185 23.2337 -175.366 626.885 309.185 626.885 373.008 GPRESSURE: 44840000 -87.8928 52.5742 568.462 144.548 -162.845 687.445 176.356 677.919 397.997 PRESSAVG: 44840000 -16.196 -23.8497 79.3456 -23.8497 53.4393 18.4627 79.3456 18.4627 -13.2283 GPRESSAVG: 44840000 -17.6847 -24.4517 79.2093 -24.2705 52.9583 20.8338 81.161 17.8676 -13.5117 TIMING: 44840000 CPU: 57070.2, 0.00935353/step Wall: 57070.2, 0.00935353/step, 13.4067 hours remaining, 3914.058594 MB of memory 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 1882.3738 10570.0779 6881.6435 89.5234 -81763.8181 685.6978 0.0000 0.0000 24475.8620 -37178.6396 311.0424 -61654.5016 -36996.8427 311.3574 11.8411 49.0865 348472.5366 8.0050 7.2540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44840000 PRESSURE: 44840500 580.374 -341.378 314.059 -341.378 655.947 -188.094 314.059 -188.094 104.509 GPRESSURE: 44840500 682.226 -354.433 314.799 -191.945 594.565 -287.986 493.198 -202.786 135.643 PRESSAVG: 44840500 -26.8067 -24.2264 65.1892 -24.2264 37.4867 10.5796 65.1892 10.5796 -12.8348 GPRESSAVG: 44840500 -26.9406 -22.2256 64.6732 -25.3829 36.4765 9.75679 65.126 11.0845 -12.8649 TIMING: 44840500 CPU: 57074.9, 0.00926227/step Wall: 57074.9, 0.00926227/step, 13.2746 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44840500 1918.1067 10434.0932 6835.3711 86.6595 -81441.0435 560.2187 0.0000 0.0000 24221.6967 -37384.8976 307.8125 -61606.5943 -37212.4366 309.6867 446.9435 470.8111 348873.3305 -0.7182 -1.1097 LDB: ============= START OF LOAD BALANCING ============== 57081 LDB: ============== END OF LOAD BALANCING =============== 57081 LDB: =============== DONE WITH MIGRATION ================ 57081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57081.4 LDB: Largest compute 454 load 0.040841 is 12.4% of average load 0.328140 LDB: Average compute 0.011224 is 3.4% of average load 0.328140 LDB: TIME 57081.4 LOAD: AVG 0.32814 MAX 0.354172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57081.4 LOAD: AVG 0.32814 MAX 0.354172 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57081.4 LOAD: AVG 0.32814 MAX 0.345831 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57081.4 LDB: =============== DONE WITH MIGRATION ================ 57081.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44841000 38.7016 -64.979 -156.484 -64.979 -372.414 114.698 -156.484 114.698 66.1526 GPRESSURE: 44841000 113.514 -85.0084 -287.454 -156.519 -238.243 -25.7219 99.7865 108.03 -67.5042 PRESSAVG: 44841000 -41.9267 -18.2646 65.2641 -18.2646 19.7101 21.167 65.2641 21.167 -4.76163 GPRESSAVG: 44841000 -40.4635 -19.3694 64.8307 -17.1449 19.5152 20.7257 65.3413 19.9615 -6.52129 TIMING: 44841000 CPU: 57079.5, 0.00930636/step Wall: 57079.5, 0.00930636/step, 13.3365 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44841000 1968.8979 10515.7064 6874.2563 84.7033 -81752.2876 629.5478 0.0000 0.0000 24356.5598 -37322.6161 309.5263 -61679.1758 -37135.1973 310.3262 -89.1865 -64.0776 348754.5903 -8.9927 -9.1565 PRESSURE: 44841500 -187.355 -35.8858 414.595 -35.8858 -529.239 59.5911 414.595 59.5911 435.49 GPRESSURE: 44841500 -287.578 56.177 562.558 165.727 -315.222 32.6578 498.828 -124.799 404.575 PRESSAVG: 44841500 58.7117 -34.2137 22.3718 -34.2137 8.56386 -19.3986 22.3718 -19.3986 0.0286397 GPRESSAVG: 44841500 59.2575 -32.2737 21.4937 -35.6388 8.26118 -20.0057 23.098 -17.0977 1.65124 TIMING: 44841500 CPU: 57084.1, 0.00927721/step Wall: 57084.1, 0.00927721/step, 13.2935 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44841500 1968.7899 10295.4292 6905.9746 94.8496 -81359.9277 418.2804 0.0000 0.0000 24264.5566 -37412.0475 308.3571 -61676.6041 -37227.2545 309.4551 -93.7013 -66.0749 348298.2438 22.4347 23.0566 PRESSURE: 44842000 20.4585 -29.8506 -191.352 -29.8506 332.293 -11.259 -191.352 -11.259 540.84 GPRESSURE: 44842000 31.8026 -48.6882 -323.215 -213.005 593.766 45.8003 -262.645 21.4055 388.28 PRESSAVG: 44842000 -36.6968 -54.4652 61.2438 -54.4652 30.6458 15.3099 61.2438 15.3099 17.4773 GPRESSAVG: 44842000 -35.5681 -55.2943 61.561 -54.6839 29.9309 14.9187 62.2395 14.6431 19.3559 TIMING: 44842000 CPU: 57088.8, 0.00926268/step Wall: 57088.8, 0.00926268/step, 13.2714 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44842000 1979.9534 10267.6863 6933.2766 94.4386 -81641.9770 668.5054 0.0000 0.0000 24369.4130 -37328.7037 309.6897 -61698.1167 -37146.9271 308.9224 297.8640 337.9496 347084.7025 3.8088 4.5729 PRESSURE: 44842500 78.3804 103.301 -160.671 103.301 -200.503 -69.761 -160.671 -69.761 103.821 GPRESSURE: 44842500 98.6016 158.369 -46.1641 75.8893 -64.2457 -148.379 -335.22 242.596 29.1842 PRESSAVG: 44842500 -11.246 0.748448 51.4928 0.748448 0.400435 -40.8309 51.4928 -40.8309 22.6104 GPRESSAVG: 44842500 -9.27352 3.93784 53.3216 1.82721 2.88723 -41.3357 52.0603 -39.1084 24.0295 TIMING: 44842500 CPU: 57093.4, 0.00930202/step Wall: 57093.4, 0.00930202/step, 13.3264 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44842500 1911.5312 10484.8921 6868.7970 85.3868 -81506.1657 596.6120 0.0000 0.0000 24499.1283 -37059.8184 311.3381 -61558.9466 -36879.3697 309.5974 -6.1006 21.1800 348547.3164 3.9216 5.8811 LDB: ============= START OF LOAD BALANCING ============== 57095.9 LDB: ============== END OF LOAD BALANCING =============== 57095.9 LDB: =============== DONE WITH MIGRATION ================ 57095.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57096.3 LDB: Largest compute 458 load 0.043470 is 13.2% of average load 0.329239 LDB: Average compute 0.011266 is 3.4% of average load 0.329239 LDB: TIME 57096.3 LOAD: AVG 0.329239 MAX 0.354665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57096.3 LOAD: AVG 0.329239 MAX 0.354665 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57096.3 LOAD: AVG 0.329239 MAX 0.346961 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57096.3 LDB: =============== DONE WITH MIGRATION ================ 57096.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44843000 -258.018 296.548 -33.9964 296.548 -306.358 -51.6538 -33.9964 -51.6538 -273.804 GPRESSURE: 44843000 -209.391 218.867 -34.4545 218.169 -212.992 121.173 -314.583 111.35 -304.609 PRESSAVG: 44843000 52.6834 37.1939 38.7573 37.1939 -63.0786 10.8647 38.7573 10.8647 4.85642 GPRESSAVG: 44843000 53.244 38.0635 36.5916 37.1197 -62.1227 11.0096 37.6768 10.1326 4.79932 TIMING: 44843000 CPU: 57098.1, 0.00927063/step Wall: 57098.1, 0.00927063/step, 13.2802 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44843000 1923.0614 10509.9693 6897.1301 96.5275 -81536.4554 539.6799 0.0000 0.0000 24192.7369 -37377.3504 307.4444 -61570.0873 -37207.7502 310.9319 -279.3936 -242.3307 349690.5779 -1.8462 -1.3598 PRESSURE: 44843500 344.267 21.1276 -395.711 21.1276 -415.222 -55.4568 -395.711 -55.4568 -186.388 GPRESSURE: 44843500 293.907 -90.2632 -386.649 -78.7811 -183.159 -105.63 -290.034 -140.957 -212.325 PRESSAVG: 44843500 8.95644 -26.3226 14.6758 -26.3226 -18.1634 4.7911 14.6758 4.7911 10.6652 GPRESSAVG: 44843500 8.53808 -27.0862 14.7445 -26.4381 -16.8178 5.16483 11.9153 3.0428 10.6752 TIMING: 44843500 CPU: 57102.7, 0.00930075/step Wall: 57102.7, 0.00930075/step, 13.322 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44843500 1830.7968 10541.1684 6883.8289 89.2246 -81372.9340 388.4214 0.0000 0.0000 24432.5862 -37206.9076 310.4925 -61639.4938 -37028.2229 309.6434 -85.7810 -33.8587 349355.9333 0.4861 0.7985 PRESSURE: 44844000 -540.321 -10.8901 239.262 -10.8901 128.438 6.46468 239.262 6.46468 82.277 GPRESSURE: 44844000 -362.223 120.376 380.844 -183.776 104.455 244.743 213.685 -133.656 -18.2468 PRESSAVG: 44844000 14.2894 -38.4844 -14.6184 -38.4844 14.7954 -34.0368 -14.6184 -34.0368 23.5375 GPRESSAVG: 44844000 13.5592 -39.6071 -14.7038 -38.9426 16.4382 -34.9951 -15.3649 -32.888 23.2979 TIMING: 44844000 CPU: 57107.4, 0.00937736/step Wall: 57107.4, 0.00937736/step, 13.4305 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44844000 1917.1663 10483.3334 6822.7555 96.6671 -81431.4946 602.1360 0.0000 0.0000 24217.8559 -37291.5804 307.7637 -61509.4363 -37117.9405 310.0230 -109.8684 -92.0049 351172.6288 17.5407 17.7651 LDB: ============= START OF LOAD BALANCING ============== 57110.8 LDB: ============== END OF LOAD BALANCING =============== 57110.8 LDB: =============== DONE WITH MIGRATION ================ 57110.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57111.2 LDB: Largest compute 732 load 0.045635 is 13.9% of average load 0.327939 LDB: Average compute 0.011238 is 3.4% of average load 0.327939 LDB: TIME 57111.2 LOAD: AVG 0.327939 MAX 0.350101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57111.2 LOAD: AVG 0.327939 MAX 0.350101 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57111.2 LOAD: AVG 0.327939 MAX 0.345497 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57111.2 LDB: =============== DONE WITH MIGRATION ================ 57111.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44844500 -199.907 -47.1037 -347.485 -47.1037 -252.62 -37.5246 -347.485 -37.5246 -315.294 GPRESSURE: 44844500 -197.291 -88.2873 -164.224 -78.8956 -281.032 69.5768 -307.661 108.238 -267.935 PRESSAVG: 44844500 -24.8973 -55.8779 44.4081 -55.8779 3.01347 -16.1252 44.4081 -16.1252 -6.75336 GPRESSAVG: 44844500 -24.6233 -55.1428 45.5797 -55.6287 3.55147 -17.8203 44.1795 -16.1212 -5.59674 TIMING: 44844500 CPU: 57112, 0.00927096/step Wall: 57112, 0.00927096/step, 13.2768 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44844500 1890.8577 10398.7121 6878.2123 96.2809 -81604.7693 702.3532 0.0000 0.0000 24334.0324 -37304.3206 309.2401 -61638.3530 -37123.0612 309.7678 -255.9401 -248.7527 348910.3260 -9.5457 -8.8895 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 -399.371 123.805 42.7128 123.805 358.876 -113.214 42.7128 -113.214 606.387 GPRESSURE: 44845000 -272.293 146.702 185.203 -55.7113 250.644 -20.8717 41.9186 -231.002 641.177 PRESSAVG: 44845000 19.3235 -0.255094 16.976 -0.255094 -4.24093 53.4911 16.976 53.4911 16.2058 GPRESSAVG: 44845000 19.4013 1.24779 17.373 -1.93882 -4.25396 55.1564 17.1288 53.3799 14.6518 TIMING: 44845000 CPU: 57116.7, 0.00929101/step Wall: 57116.7, 0.00929101/step, 13.3042 hours remaining, 3914.058594 MB of memory 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 1875.9341 10446.0711 6871.4123 98.9514 -81726.0050 622.9316 0.0000 0.0000 24396.0630 -37414.6414 310.0283 -61810.7044 -37238.1859 309.1386 188.6304 206.5094 350651.5877 10.4295 9.9330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44845000 PRESSURE: 44845500 -509.506 184.114 -7.04242 184.114 -700.801 -336.408 -7.04242 -336.408 -500.699 GPRESSURE: 44845500 -292.696 408.017 74.3443 104.831 -825.519 -212.486 -96.9313 -358.186 -484.135 PRESSAVG: 44845500 -5.35341 45.9016 -58.0007 45.9016 -26.9327 37.368 -58.0007 37.368 0.324027 GPRESSAVG: 44845500 -3.80067 47.3308 -58.7201 46.6519 -27.8515 37.2865 -58.1714 37.9876 0.858842 TIMING: 44845500 CPU: 57121.3, 0.0092279/step Wall: 57121.3, 0.0092279/step, 13.2126 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44845500 1934.5249 10513.1017 6943.3368 92.4821 -81603.7137 481.8537 0.0000 0.0000 24113.9857 -37524.4287 306.4437 -61638.4144 -37352.9314 309.1957 -570.3354 -534.1168 349949.8155 -10.6540 -10.2644 LDB: ============= START OF LOAD BALANCING ============== 57125.6 LDB: ============== END OF LOAD BALANCING =============== 57125.6 LDB: =============== DONE WITH MIGRATION ================ 57125.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57126 LDB: Largest compute 3084 load 0.042491 is 12.9% of average load 0.328616 LDB: Average compute 0.011228 is 3.4% of average load 0.328616 LDB: TIME 57126 LOAD: AVG 0.328616 MAX 0.362926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57126 LOAD: AVG 0.328616 MAX 0.362926 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57126 LOAD: AVG 0.328616 MAX 0.346029 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57126 LDB: =============== DONE WITH MIGRATION ================ 57126 Info: useSync: 1 useProxySync: 0 PRESSURE: 44846000 77.812 80.6522 158.974 80.6522 421.648 199.697 158.974 199.697 -161.393 GPRESSURE: 44846000 221.2 -9.33947 60.3321 98.8951 408.046 211.476 117.358 65.5015 -267.255 PRESSAVG: 44846000 54.292 42.7438 -50.6566 42.7438 53.1487 -5.10938 -50.6566 -5.10938 -34.6487 GPRESSAVG: 44846000 53.0168 41.0973 -50.5092 40.982 54.3757 -6.97824 -48.2576 -7.85716 -35.5647 TIMING: 44846000 CPU: 57125.9, 0.00928608/step Wall: 57125.9, 0.00928608/step, 13.2946 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44846000 1937.7145 10519.9434 6896.0276 85.2286 -81659.9681 633.4349 0.0000 0.0000 24415.8290 -37171.7902 310.2795 -61587.6191 -36996.5603 310.2913 112.6890 120.6636 349593.6531 24.2640 23.9426 PRESSURE: 44846500 -50.9618 15.1527 -13.8463 15.1527 -215.285 -424.094 -13.8463 -424.094 279.007 GPRESSURE: 44846500 -128.393 -20.7474 11.3164 -89.2992 -178.56 -330.751 56.749 -459.368 332.199 PRESSAVG: 44846500 -52.8954 -9.4189 -16.2278 -9.4189 70.4665 20.2814 -16.2278 20.2814 -33.9697 GPRESSAVG: 44846500 -53.9936 -7.5814 -15.9661 -9.03598 69.6029 21.9925 -15.7735 20.5152 -32.8562 TIMING: 44846500 CPU: 57130.6, 0.00921984/step Wall: 57130.6, 0.00921984/step, 13.1985 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44846500 1882.3744 10603.3274 6900.5945 88.9834 -81633.5841 364.7049 0.0000 0.0000 24495.3796 -37298.2199 311.2905 -61793.5995 -37117.2622 310.3910 4.2535 8.4155 350162.3673 -5.4662 -5.7490 PRESSURE: 44847000 -678.208 -228.397 -11.6157 -228.397 -42.8939 505.798 -11.6157 505.798 -204.132 GPRESSURE: 44847000 -603.641 -318.521 -131.7 -73.7812 7.92481 365.369 -43.3875 468.795 -290.04 PRESSAVG: 44847000 -124.205 12.5175 -36.0989 12.5175 49.3859 7.00853 -36.0989 7.00853 5.5676 GPRESSAVG: 44847000 -125.547 11.4086 -36.8948 14.1183 49.7479 8.35114 -34.9218 7.39394 5.82496 TIMING: 44847000 CPU: 57135.2, 0.00925934/step Wall: 57135.2, 0.00925934/step, 13.2537 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44847000 1922.3441 10405.5054 6880.0431 96.3799 -81464.7994 479.4504 0.0000 0.0000 24324.8248 -37356.2518 309.1230 -61681.0766 -37173.9802 310.0298 -308.4113 -295.2519 349268.4847 -23.0840 -23.3246 LDB: ============= START OF LOAD BALANCING ============== 57140.4 LDB: ============== END OF LOAD BALANCING =============== 57140.4 LDB: =============== DONE WITH MIGRATION ================ 57140.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57140.8 LDB: Largest compute 3084 load 0.044361 is 13.5% of average load 0.329330 LDB: Average compute 0.011251 is 3.4% of average load 0.329330 LDB: TIME 57140.8 LOAD: AVG 0.32933 MAX 0.3557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57140.8 LOAD: AVG 0.32933 MAX 0.3557 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57140.8 LOAD: AVG 0.32933 MAX 0.347079 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57140.8 LDB: =============== DONE WITH MIGRATION ================ 57140.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44847500 -34.126 -142.296 -140.412 -142.296 -184.787 344.901 -140.412 344.901 17.7825 GPRESSURE: 44847500 -9.21829 -101.05 -49.409 25.0003 -157.131 428.146 -250.833 206.24 21.9266 PRESSAVG: 44847500 -5.95224 -65.4621 9.82645 -65.4621 12.3768 3.02747 9.82645 3.02747 21.5324 GPRESSAVG: 44847500 -8.14186 -64.5983 10.0735 -65.6547 11.3446 2.76207 7.48222 0.760366 22.8184 TIMING: 44847500 CPU: 57139.8, 0.00922997/step Wall: 57139.8, 0.00922997/step, 13.2104 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44847500 1912.0276 10424.2361 6905.5663 88.6839 -81514.8800 394.8955 0.0000 0.0000 24320.2509 -37469.2196 309.0649 -61789.4706 -37288.1014 309.3829 -67.0434 -48.1410 350220.8028 9.3190 8.6737 PRESSURE: 44848000 311.401 -319.055 199.819 -319.055 194.496 412.922 199.819 412.922 -147.593 GPRESSURE: 44848000 200.374 -184.129 446.332 -75.5641 265.073 329.147 97.695 326.657 -116.521 PRESSAVG: 44848000 4.77516 -27.9399 8.573 -27.9399 37.4059 58.081 8.573 58.081 -18.3812 GPRESSAVG: 44848000 4.45376 -28.0294 8.49152 -28.0906 38.4242 55.8601 8.67566 60.1073 -17.5515 TIMING: 44848000 CPU: 57144.4, 0.00928441/step Wall: 57144.4, 0.00928441/step, 13.287 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44848000 1845.5389 10512.7906 6972.6825 78.1820 -81470.0198 396.0176 0.0000 0.0000 24383.7109 -37281.0973 309.8714 -61664.8081 -37100.6241 309.5147 119.4345 116.3089 348899.4923 7.9333 8.4421 PRESSURE: 44848500 478.137 -43.818 -338.242 -43.818 129.189 -43.5793 -338.242 -43.5793 24.1931 GPRESSURE: 44848500 474.107 125.236 -217.474 -62.1534 113.675 -47.5463 -312.515 -85.864 152.015 PRESSAVG: 44848500 5.66341 -26.4351 -14.1163 -26.4351 29.0675 39.5613 -14.1163 39.5613 -23.7658 GPRESSAVG: 44848500 4.98103 -26.3129 -15.6546 -26.3854 30.68 39.7331 -12.4293 39.0744 -22.7442 TIMING: 44848500 CPU: 57149.1, 0.00923964/step Wall: 57149.1, 0.00923964/step, 13.2217 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44848500 1910.7881 10411.1644 6917.5456 88.0917 -81507.2446 645.8734 0.0000 0.0000 24401.5190 -37132.2624 310.0977 -61533.7814 -36957.0343 309.7501 210.5065 246.5993 349914.6018 3.6551 4.3056 LDB: ============= START OF LOAD BALANCING ============== 57155.2 LDB: ============== END OF LOAD BALANCING =============== 57155.2 LDB: =============== DONE WITH MIGRATION ================ 57155.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57155.6 LDB: Largest compute 798 load 0.041503 is 12.7% of average load 0.327402 LDB: Average compute 0.011184 is 3.4% of average load 0.327402 LDB: TIME 57155.6 LOAD: AVG 0.327402 MAX 0.346746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57155.6 LOAD: AVG 0.327402 MAX 0.346746 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57155.6 LOAD: AVG 0.327402 MAX 0.344842 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57155.6 LDB: =============== DONE WITH MIGRATION ================ 57155.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44849000 392.631 -99.8142 -245.729 -99.8142 -90.4271 269.898 -245.729 269.898 -18.6516 GPRESSURE: 44849000 473.368 30.5088 -460.543 85.1616 -103.737 150.938 -181.419 362.065 1.72743 PRESSAVG: 44849000 44.8867 -46.1763 35.4543 -46.1763 -13.3243 51.8509 35.4543 51.8509 2.65681 GPRESSAVG: 44849000 45.5087 -47.598 35.5305 -44.1073 -13.7999 49.8282 33.0175 53.0933 3.05673 TIMING: 44849000 CPU: 57153.7, 0.00922781/step Wall: 57153.7, 0.00922781/step, 13.2035 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44849000 1886.7519 10513.3402 6914.7058 102.2268 -81380.2384 595.5845 0.0000 0.0000 24338.8223 -37028.8070 309.3009 -61367.6292 -36848.5745 311.0729 94.5174 123.7861 350650.1657 11.4064 11.5885 PRESSURE: 44849500 -514.083 -170.677 -37.6155 -170.677 193.717 43.8696 -37.6155 43.8696 335.77 GPRESSURE: 44849500 -398.458 -35.2027 -12.1113 -211.337 143.767 97.0262 -31.9696 76.7178 292.095 PRESSAVG: 44849500 115.976 -9.7215 -4.17321 -9.7215 -64.0113 -0.332829 -4.17321 -0.332829 -1.34925 GPRESSAVG: 44849500 115.486 -10.3677 -4.09201 -10.1136 -63.8971 -1.16701 -4.37985 -1.64474 -2.27126 TIMING: 44849500 CPU: 57158.3, 0.00919976/step Wall: 57158.3, 0.00919976/step, 13.162 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44849500 1902.5105 10414.8192 6975.8059 90.7368 -81302.5529 682.4459 0.0000 0.0000 24563.5935 -36672.6410 312.1573 -61236.2345 -36487.1563 311.3591 5.1348 12.4682 350827.5503 16.8719 16.4391 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 514.995 77.6742 -33.0431 77.6742 32.353 167.287 -33.0431 167.287 490.242 GPRESSURE: 44850000 530.908 26.8271 -120.7 105.969 100.502 197.813 83.4499 378.113 471.701 PRESSAVG: 44850000 1.40506 -17.6552 37.2656 -17.6552 -34.0563 68.0773 37.2656 68.0773 -10.8019 GPRESSAVG: 44850000 1.35715 -18.8734 36.8532 -18.7712 -34.5908 68.1723 38.3682 67.8456 -8.55819 TIMING: 44850000 CPU: 57162.9, 0.00926216/step Wall: 57162.9, 0.00926216/step, 13.25 hours remaining, 3914.058594 MB of memory 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 1896.9394 10432.8650 6913.1687 81.2271 -81312.1168 643.0319 0.0000 0.0000 24610.9050 -36733.9797 312.7586 -61344.8847 -36547.3969 311.6271 345.8633 367.7040 351031.0579 -14.4844 -13.9306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44850000 PRESSURE: 44850500 -274.018 319.682 -69.2695 319.682 -17.6047 582.43 -69.2695 582.43 -352.559 GPRESSURE: 44850500 -246.379 231.811 -121.552 253.076 -77.1257 559.673 8.10859 322.181 -253.252 PRESSAVG: 44850500 61.2609 10.9151 18.9673 10.9151 29.2387 30.696 18.9673 30.696 19.3356 GPRESSAVG: 44850500 59.6024 10.0011 20.1256 10.227 29.7266 31.4008 19.1688 30.3403 18.297 TIMING: 44850500 CPU: 57167.5, 0.00919202/step Wall: 57167.5, 0.00919202/step, 13.1484 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44850500 1963.3885 10393.2065 6920.7181 105.3530 -81656.7976 801.5422 0.0000 0.0000 24362.3285 -37110.2607 309.5996 -61472.5891 -36925.1617 310.7168 -214.7273 -192.2524 350887.5015 36.6117 35.8753 LDB: ============= START OF LOAD BALANCING ============== 57170 LDB: ============== END OF LOAD BALANCING =============== 57170 LDB: =============== DONE WITH MIGRATION ================ 57170 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57170.3 LDB: Largest compute 3084 load 0.043065 is 13.1% of average load 0.328210 LDB: Average compute 0.011205 is 3.4% of average load 0.328210 LDB: TIME 57170.3 LOAD: AVG 0.32821 MAX 0.350798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57170.3 LOAD: AVG 0.32821 MAX 0.350798 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57170.3 LOAD: AVG 0.32821 MAX 0.34543 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57170.3 LDB: =============== DONE WITH MIGRATION ================ 57170.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44851000 216.832 193.743 298.047 193.743 -408.674 227.422 298.047 227.422 100.466 GPRESSURE: 44851000 286.859 96.9073 242.009 176.096 -380.1 21.7874 70.1598 64.7637 74.2014 PRESSAVG: 44851000 88.4897 -33.7966 -12.74 -33.7966 -87.471 -19.6731 -12.74 -19.6731 20.021 GPRESSAVG: 44851000 86.7192 -31.332 -12.3801 -32.8337 -86.6992 -20.8719 -13.4002 -19.9543 19.8585 TIMING: 44851000 CPU: 57172.1, 0.00924972/step Wall: 57172.1, 0.00924972/step, 13.2297 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44851000 1881.6648 10326.8329 6850.7063 97.9293 -81311.0708 657.3861 0.0000 0.0000 24370.4603 -37126.0913 309.7030 -61496.5516 -36962.6944 311.2188 -30.4586 -6.3465 350948.2032 7.0132 6.6262 PRESSURE: 44851500 -12.2832 104.551 13.004 104.551 -131.595 -3.47061 13.004 -3.47061 -104.258 GPRESSURE: 44851500 -63.6891 -134.73 188.196 39.227 -86.9354 15.4621 32.2649 -50.3203 -56.1925 PRESSAVG: 44851500 89.0204 -67.106 -1.60903 -67.106 -85.5262 17.8957 -1.60903 17.8957 -10.5877 GPRESSAVG: 44851500 89.5121 -67.2899 -0.58322 -67.0913 -84.7744 16.4714 -1.76363 18.2243 -8.21337 TIMING: 44851500 CPU: 57176.7, 0.00920606/step Wall: 57176.7, 0.00920606/step, 13.1659 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44851500 1993.5337 10548.6189 6884.5733 101.3967 -81422.3233 607.1466 0.0000 0.0000 24423.3376 -36863.7165 310.3750 -61287.0541 -36693.1206 311.1131 -82.7121 -68.9390 350941.6590 -2.3645 -1.1586 PRESSURE: 44852000 267.922 371.697 -375.791 371.697 -8.60762 -0.137718 -375.791 -0.137718 157.735 GPRESSURE: 44852000 246.563 233.325 -315.125 430.811 69.5087 222.856 -448.442 -100.536 143.529 PRESSAVG: 44852000 81.8727 2.90711 -72.8127 2.90711 -73.8533 26.3842 -72.8127 26.3842 -8.28119 GPRESSAVG: 44852000 81.1017 1.39499 -73.386 3.86332 -73.5444 27.6337 -70.7552 29.0202 -7.99926 TIMING: 44852000 CPU: 57181.3, 0.00920265/step Wall: 57181.3, 0.00920265/step, 13.1598 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44852000 1938.7065 10408.4643 6924.9525 90.4848 -81208.4912 510.9537 0.0000 0.0000 24512.2861 -36822.6434 311.5053 -61334.9295 -36642.2324 311.2714 139.0166 153.2001 350135.4810 -0.0873 -0.1473 LDB: ============= START OF LOAD BALANCING ============== 57184.7 LDB: ============== END OF LOAD BALANCING =============== 57184.7 LDB: =============== DONE WITH MIGRATION ================ 57184.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57185.1 LDB: Largest compute 732 load 0.043708 is 13.3% of average load 0.328500 LDB: Average compute 0.011269 is 3.4% of average load 0.328500 LDB: TIME 57185.1 LOAD: AVG 0.3285 MAX 0.353238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57185.1 LOAD: AVG 0.3285 MAX 0.353238 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57185.1 LOAD: AVG 0.3285 MAX 0.346241 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57185.1 LDB: =============== DONE WITH MIGRATION ================ 57185.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44852500 -153.716 150.833 -326.861 150.833 342.864 -80.6581 -326.861 -80.6581 -6.54604 GPRESSURE: 44852500 -29.5368 245.721 -211.673 198.737 296.456 19.8253 -368.822 -27.5776 -22.8423 PRESSAVG: 44852500 -49.8619 49.323 12.1768 49.323 41.7754 42.7914 12.1768 42.7914 7.54957 GPRESSAVG: 44852500 -48.4329 47.0493 12.7953 49.0694 42.4657 43.7949 12.9468 40.0507 7.04751 TIMING: 44852500 CPU: 57186, 0.00930058/step Wall: 57186, 0.00930058/step, 13.2985 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44852500 1878.0067 10555.1876 6878.9418 102.4425 -81597.5196 732.3467 0.0000 0.0000 24464.5939 -36986.0005 310.8992 -61450.5944 -36805.9433 311.3761 60.8673 81.3589 350813.4209 -0.1790 0.3601 PRESSURE: 44853000 -110.913 292.324 75.4479 292.324 -278.933 317.726 75.4479 317.726 32.5548 GPRESSURE: 44853000 4.8326 310.937 88.7958 111.405 -395.403 263.352 82.8429 197.044 178.274 PRESSAVG: 44853000 25.7876 -30.7929 73.6023 -30.7929 -16.5618 -40.945 73.6023 -40.945 -1.56746 GPRESSAVG: 44853000 26.5589 -29.5042 74.039 -31.8526 -16.4148 -39.7799 73.1896 -38.3126 -0.413845 TIMING: 44853000 CPU: 57190.6, 0.00931383/step Wall: 57190.6, 0.00931383/step, 13.3162 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44853000 1942.4547 10663.4205 6965.8423 85.3636 -81480.3158 624.2306 0.0000 0.0000 24433.5077 -36765.4965 310.5042 -61199.0041 -36587.3547 309.6295 -119.0971 -70.7655 350321.2158 2.5528 3.2434 PRESSURE: 44853500 663.897 -1.07069 -87.9495 -1.07069 -239.194 -173.065 -87.9495 -173.065 413.058 GPRESSURE: 44853500 633.155 -7.49042 28.0412 -61.5752 -192.802 -197.22 -321.94 -113.706 455.853 PRESSAVG: 44853500 41.0156 -6.95529 33.6937 -6.95529 19.7283 -70.5169 33.6937 -70.5169 -7.19526 GPRESSAVG: 44853500 41.6371 -5.19802 33.8781 -9.94562 19.217 -71.8424 33.3372 -69.9406 -6.80228 TIMING: 44853500 CPU: 57195.3, 0.00931972/step Wall: 57195.3, 0.00931972/step, 13.3233 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44853500 1859.5965 10440.8806 6902.1379 94.1179 -81601.2760 806.6055 0.0000 0.0000 24497.3752 -37000.5624 311.3158 -61497.9376 -36826.8331 310.1458 279.2537 298.7354 349899.3522 17.8495 18.0173 LDB: ============= START OF LOAD BALANCING ============== 57199.6 LDB: ============== END OF LOAD BALANCING =============== 57199.6 LDB: =============== DONE WITH MIGRATION ================ 57199.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57200 LDB: Largest compute 732 load 0.043545 is 13.2% of average load 0.329852 LDB: Average compute 0.011219 is 3.4% of average load 0.329852 LDB: TIME 57200 LOAD: AVG 0.329852 MAX 0.355275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57200 LOAD: AVG 0.329852 MAX 0.355275 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57200 LOAD: AVG 0.329852 MAX 0.347359 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57200 LDB: =============== DONE WITH MIGRATION ================ 57200 Info: useSync: 1 useProxySync: 0 PRESSURE: 44854000 -235.386 -57.2694 -90.3505 -57.2694 -20.5585 278.381 -90.3505 278.381 -245.718 GPRESSURE: 44854000 -207.958 -22.4951 -194.455 -62.2657 -12.2353 351.629 59.2338 238.546 -318.127 PRESSAVG: 44854000 -4.33178 6.70883 0.0695976 6.70883 2.27364 28.0737 0.0695976 28.0737 3.11781 GPRESSAVG: 44854000 -5.28735 6.01227 1.25923 5.84106 3.6005 30.3039 -0.399341 26.8405 3.14734 TIMING: 44854000 CPU: 57199.9, 0.00927913/step Wall: 57199.9, 0.00927912/step, 13.264 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44854000 1941.1734 10317.7544 6908.3296 81.4403 -81615.9231 691.1106 0.0000 0.0000 24447.7789 -37228.3359 310.6856 -61676.1149 -37035.9141 310.6451 -167.2208 -179.4400 349360.5612 0.3532 0.4868 PRESSURE: 44854500 -247.716 256.571 192.368 256.571 -183.285 11.9335 192.368 11.9335 265.039 GPRESSURE: 44854500 -110.661 167.539 236.628 233.876 -199.448 -18.8579 168.941 -67.3531 250.518 PRESSAVG: 44854500 0.954856 -18.3674 9.10859 -18.3674 -9.55348 12.38 9.10859 12.38 6.09035 GPRESSAVG: 44854500 0.160169 -14.7469 8.1602 -19.5276 -10.6792 12.0664 8.45359 13.9097 6.44858 TIMING: 44854500 CPU: 57204.5, 0.00919353/step Wall: 57204.5, 0.00919353/step, 13.1404 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44854500 1952.4733 10437.4581 6881.7406 94.6540 -81738.8887 817.4915 0.0000 0.0000 24251.7909 -37303.2805 308.1949 -61555.0713 -37130.3991 309.9190 -55.3206 -19.8638 350332.2913 -0.8361 -1.3568 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 -235.629 -105.508 -198.585 -105.508 86.4706 -28.6059 -198.585 -28.6059 -439.087 GPRESSURE: 44855000 -249.304 -264.317 -110.498 -84.695 116.245 -55.5028 -107.539 9.36763 -472.412 PRESSAVG: 44855000 20.9368 -57.4291 -18.9686 -57.4291 11.4527 37.184 -18.9686 37.184 11.9484 GPRESSAVG: 44855000 20.5299 -58.8773 -19.2219 -56.8412 9.58563 38.1436 -17.1881 36.9496 11.105 TIMING: 44855000 CPU: 57209.2, 0.00927202/step Wall: 57209.2, 0.00927202/step, 13.2513 hours remaining, 3914.058594 MB of memory 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 1930.4831 10624.4923 6918.5485 107.4584 -81597.4157 588.6732 0.0000 0.0000 24375.5597 -37052.2004 309.7678 -61427.7602 -36872.7153 309.6572 -196.0817 -201.8233 350357.7398 14.7793 13.7402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44855000 LDB: ============= START OF LOAD BALANCING ============== 57214.4 LDB: ============== END OF LOAD BALANCING =============== 57214.4 LDB: =============== DONE WITH MIGRATION ================ 57214.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57214.8 LDB: Largest compute 732 load 0.043532 is 13.3% of average load 0.326982 LDB: Average compute 0.011186 is 3.4% of average load 0.326982 LDB: TIME 57214.8 LOAD: AVG 0.326982 MAX 0.352318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57214.8 LOAD: AVG 0.326982 MAX 0.352318 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57214.8 LOAD: AVG 0.326982 MAX 0.344686 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57214.8 LDB: =============== DONE WITH MIGRATION ================ 57214.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44855500 -280.843 -42.155 181.265 -42.155 -344.362 350.824 181.265 350.824 36.8782 GPRESSURE: 44855500 -101.508 82.911 188.479 26.3407 -453.912 214.69 254.106 278.659 3.4354 PRESSAVG: 44855500 -7.16903 22.0098 13.0645 22.0098 24.6059 45.972 13.0645 45.972 30.9721 GPRESSAVG: 44855500 -6.57883 22.8974 10.3876 22.4849 24.0227 47.4344 14.0514 46.4271 31.1788 TIMING: 44855500 CPU: 57213.8, 0.00932947/step Wall: 57213.8, 0.00932947/step, 13.3321 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44855500 1952.1065 10510.5641 6913.1958 94.7955 -81421.9993 405.6289 0.0000 0.0000 24631.5034 -36914.2051 313.0204 -61545.7085 -36735.1545 311.3360 -196.1089 -183.9947 349359.0426 16.1363 16.2076 PRESSURE: 44856000 495.313 167.992 197.898 167.992 194.393 -16.6833 197.898 -16.6833 -68.8695 GPRESSURE: 44856000 426.35 -87.5054 186.691 192.743 253.663 93.2527 220.389 9.25445 -49.3181 PRESSAVG: 44856000 -24.4156 52.7899 19.0863 52.7899 26.0728 -15.2032 19.0863 -15.2032 0.0230899 GPRESSAVG: 44856000 -24.4003 54.9546 19.3403 51.458 26.5992 -14.0466 19.1064 -15.023 -1.0435 TIMING: 44856000 CPU: 57218.5, 0.00930696/step Wall: 57218.5, 0.00930696/step, 13.2986 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44856000 1926.2027 10520.3049 6873.4208 87.5564 -81912.1427 803.5540 0.0000 0.0000 24498.0664 -37203.0375 311.3246 -61701.1039 -37030.9949 310.4187 206.9458 210.2314 348986.1597 0.5601 0.3851 PRESSURE: 44856500 627.825 -75.0702 15.5423 -75.0702 -245.99 240.351 15.5423 240.351 -11.616 GPRESSURE: 44856500 573.299 -85.9891 -7.21134 31.1919 -179.386 203.51 67.4371 64.4147 -9.63344 PRESSAVG: 44856500 4.26742 15.8078 38.0816 15.8078 -8.46615 45.0591 38.0816 45.0591 -7.67554 GPRESSAVG: 44856500 5.05636 16.6553 37.9335 17.5721 -8.04729 45.2425 36.9146 45.6379 -5.5491 TIMING: 44856500 CPU: 57223.1, 0.00927692/step Wall: 57223.1, 0.00927692/step, 13.2544 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44856500 1890.4106 10496.1302 6904.8445 96.1056 -81752.6714 687.8696 0.0000 0.0000 24198.0946 -37479.2163 307.5125 -61677.3109 -37296.0754 310.0233 123.4062 128.0932 349316.4072 -3.9581 -2.8467 LDB: ============= START OF LOAD BALANCING ============== 57229.3 LDB: ============== END OF LOAD BALANCING =============== 57229.3 LDB: =============== DONE WITH MIGRATION ================ 57229.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57229.7 LDB: Largest compute 3083 load 0.047181 is 14.3% of average load 0.329945 LDB: Average compute 0.011263 is 3.4% of average load 0.329945 LDB: TIME 57229.7 LOAD: AVG 0.329945 MAX 0.357577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57229.7 LOAD: AVG 0.329945 MAX 0.357577 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57229.7 LOAD: AVG 0.329945 MAX 0.346719 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57229.7 LDB: =============== DONE WITH MIGRATION ================ 57229.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44857000 -405.323 13.0366 173.408 13.0366 -128.376 144.853 173.408 144.853 329.866 GPRESSURE: 44857000 -494.351 47.375 172.7 118.696 -51.0226 111.787 226.035 0.759381 446.894 PRESSAVG: 44857000 -81.5292 28.9226 11.1197 28.9226 74.6142 22.7648 11.1197 22.7648 -10.1675 GPRESSAVG: 44857000 -81.9405 28.5875 11.4309 27.5118 73.1805 23.8119 12.9757 22.3331 -9.99454 TIMING: 44857000 CPU: 57227.8, 0.00930609/step Wall: 57227.8, 0.0093061/step, 13.2948 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44857000 1881.8915 10492.9114 6929.2658 83.6015 -81400.8331 546.3758 0.0000 0.0000 24479.9072 -36986.8800 311.0938 -61466.7871 -36816.2291 310.1220 -67.9442 -32.8266 348415.4542 -5.6942 -6.2515 PRESSURE: 44857500 -285.191 7.57245 -41.4583 7.57245 260.214 -45.3232 -41.4583 -45.3232 591.032 GPRESSURE: 44857500 -324.733 251.505 -6.16358 -49.0209 331.338 -41.7176 -67.0071 154.785 642.372 PRESSAVG: 44857500 -56.4796 39.2319 -22.0129 39.2319 57.4006 3.46657 -22.0129 3.46657 -33.9622 GPRESSAVG: 44857500 -54.9939 41.0758 -20.0531 37.6469 58.6298 2.69465 -24.3393 2.19898 -34.0654 TIMING: 44857500 CPU: 57232.4, 0.0092292/step Wall: 57232.4, 0.0092292/step, 13.1837 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44857500 1805.9983 10421.6281 6874.9630 94.3458 -81366.9018 639.9673 0.0000 0.0000 24437.1307 -37092.8686 310.5502 -61529.9993 -36918.9097 310.4790 188.6849 216.3257 350286.2109 -11.0137 -10.1432 PRESSURE: 44858000 -216.168 -234.529 -135.45 -234.529 -747.996 175.399 -135.45 175.399 397.532 GPRESSURE: 44858000 -296.592 -91.7041 -73.2184 -147.103 -592.134 165.508 -83.9882 295.181 401.481 PRESSAVG: 44858000 -15.7043 33.0052 23.7283 33.0052 16.1632 4.29793 23.7283 4.29793 -31.6957 GPRESSAVG: 44858000 -16.5948 31.0141 21.0803 35.2105 18.2425 3.26539 26.8169 2.65443 -30.6877 TIMING: 44858000 CPU: 57237, 0.00922314/step Wall: 57237, 0.00922314/step, 13.1737 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44858000 1955.7332 10498.8526 6881.2973 81.6205 -81693.1434 681.0125 0.0000 0.0000 24294.5530 -37300.0744 308.7383 -61594.6274 -37130.0633 309.5263 -188.8773 -162.4149 350088.9346 -10.4122 -9.6800 PRESSURE: 44858500 -3.52296 213.181 177.593 213.181 391.227 118.448 177.593 118.448 -337.812 GPRESSURE: 44858500 -18.8279 348.952 95.7911 234.44 499.347 -74.0966 83.476 108.632 -344.677 PRESSAVG: 44858500 -26.5192 46.6609 -1.54533 46.6609 -0.741816 -28.2837 -1.54533 -28.2837 -17.4409 GPRESSAVG: 44858500 -26.4464 47.5917 -2.00337 46.3003 -0.944996 -27.6376 -1.35023 -29.1545 -17.17 TIMING: 44858500 CPU: 57241.6, 0.00921725/step Wall: 57241.6, 0.00921725/step, 13.164 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44858500 1920.5477 10452.5632 6908.5652 96.5233 -81580.5957 619.4034 0.0000 0.0000 24363.8112 -37219.1817 309.6185 -61582.9929 -37035.8574 309.6968 16.6308 45.2807 349730.9247 -14.9006 -14.8538 LDB: ============= START OF LOAD BALANCING ============== 57244.1 LDB: ============== END OF LOAD BALANCING =============== 57244.1 LDB: =============== DONE WITH MIGRATION ================ 57244.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57244.4 LDB: Largest compute 666 load 0.042341 is 12.9% of average load 0.329005 LDB: Average compute 0.011251 is 3.4% of average load 0.329005 LDB: TIME 57244.4 LOAD: AVG 0.329005 MAX 0.353988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57244.4 LOAD: AVG 0.329005 MAX 0.353988 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57244.4 LOAD: AVG 0.329005 MAX 0.34627 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57244.5 LDB: =============== DONE WITH MIGRATION ================ 57244.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44859000 -141.817 -168.75 31.2603 -168.75 -94.0177 97.2126 31.2603 97.2126 -320.666 GPRESSURE: 44859000 -128.185 -67.8719 -134.974 -135.221 -62.0697 128.318 -9.1847 174.039 -306.41 PRESSAVG: 44859000 -49.6868 -29.9179 -17.1092 -29.9179 22.7478 -16.9019 -17.1092 -16.9019 -22.6312 GPRESSAVG: 44859000 -48.2458 -30.9975 -17.2236 -29.7699 23.95 -17.9885 -16.6513 -17.8178 -23.3702 TIMING: 44859000 CPU: 57246.2, 0.00927355/step Wall: 57246.2, 0.00927355/step, 13.2432 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44859000 1904.2741 10344.3626 6975.6694 97.9645 -81338.2189 394.6068 0.0000 0.0000 24481.0854 -37140.2562 311.1088 -61621.3415 -36968.5307 309.8743 -185.5002 -165.5548 349931.8635 -16.5234 -15.8887 PRESSURE: 44859500 136.663 287.2 -39.3139 287.2 10.1678 -272.944 -39.3139 -272.944 -459.353 GPRESSURE: 44859500 194.785 320.91 -81.598 279.854 129.417 -311.454 -124.74 -128.151 -549.142 PRESSAVG: 44859500 -51.6155 -14.8304 23.8085 -14.8304 88.5943 -7.72758 23.8085 -7.72758 -13.6828 GPRESSAVG: 44859500 -51.856 -14.4835 23.4798 -12.8458 90.2419 -7.59295 22.1334 -6.43499 -15.0321 TIMING: 44859500 CPU: 57250.9, 0.00926302/step Wall: 57250.9, 0.00926301/step, 13.2268 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44859500 1987.4933 10420.7252 6879.7201 100.7750 -81337.7453 697.9729 0.0000 0.0000 24232.2882 -37018.7706 307.9471 -61251.0587 -36849.2581 309.6758 -104.1742 -74.9801 349532.3503 7.7653 7.7846 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 191.242 -14.1128 402.226 -14.1128 182.153 -72.135 402.226 -72.135 -214.261 GPRESSURE: 44860000 281.844 -77.2033 447.402 80.7345 137.121 -99.3568 269.784 -278.334 -200.94 PRESSAVG: 44860000 36.8142 25.2314 31.6612 25.2314 39.0226 48.0366 31.6612 48.0366 -0.0012634 GPRESSAVG: 44860000 36.6519 24.6873 32.324 24.984 36.6257 48.6404 31.2319 49.1363 -0.31674 TIMING: 44860000 CPU: 57255.5, 0.00929897/step Wall: 57255.5, 0.00929897/step, 13.2769 hours remaining, 3914.058594 MB of memory 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 1969.2826 10424.1279 6953.0333 89.7847 -81600.1970 748.1316 0.0000 0.0000 24340.6138 -37075.2230 309.3237 -61415.8369 -36907.1610 309.8270 53.0447 72.6751 349978.7970 25.2785 24.3203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44860000 LDB: ============= START OF LOAD BALANCING ============== 57258.9 LDB: ============== END OF LOAD BALANCING =============== 57258.9 LDB: =============== DONE WITH MIGRATION ================ 57258.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57259.3 LDB: Largest compute 1030 load 0.044186 is 13.5% of average load 0.327002 LDB: Average compute 0.011186 is 3.4% of average load 0.327002 LDB: TIME 57259.3 LOAD: AVG 0.327002 MAX 0.369003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57259.3 LOAD: AVG 0.327002 MAX 0.369003 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57259.3 LOAD: AVG 0.327002 MAX 0.344664 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57259.3 LDB: =============== DONE WITH MIGRATION ================ 57259.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44860500 76.897 -264.408 -58.6841 -264.408 612.804 -306.531 -58.6841 -306.531 288.383 GPRESSURE: 44860500 98.4227 -172.727 -74.6504 -331.129 566.137 -303.154 -26.1127 -257.65 360.553 PRESSAVG: 44860500 -37.1587 -11.6186 7.60975 -11.6186 41.5331 -22.8521 7.60975 -22.8521 3.55856 GPRESSAVG: 44860500 -37.8731 -11.4145 7.72671 -10.6621 41.4954 -21.2417 9.51054 -24.4972 3.90039 TIMING: 44860500 CPU: 57260.2, 0.00931906/step Wall: 57260.2, 0.00931906/step, 13.3043 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44860500 1900.0063 10448.8742 6938.1763 99.5168 -81547.8459 738.6438 0.0000 0.0000 24645.2988 -36777.3296 313.1957 -61422.6284 -36585.9395 310.6958 326.0280 341.7042 350312.8952 2.6443 2.5076 PRESSURE: 44861000 88.9391 -134.091 -137.696 -134.091 50.082 -46.4677 -137.696 -46.4677 66.0328 GPRESSURE: 44861000 102.709 -37.8793 -255.244 3.15531 69.3056 -7.33467 -95.8684 22.7513 31.2849 PRESSAVG: 44861000 17.2577 -10.9577 -50.3035 -10.9577 31.3798 -0.335175 -50.3035 -0.335175 14.5493 GPRESSAVG: 44861000 15.994 -10.3464 -47.9678 -9.96712 29.0492 0.474041 -50.4723 0.362602 13.671 TIMING: 44861000 CPU: 57264.8, 0.0092646/step Wall: 57264.8, 0.0092646/step, 13.2252 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44861000 1946.1631 10426.7983 6882.4840 80.6539 -81558.3170 633.9389 0.0000 0.0000 24451.4880 -37136.7908 310.7327 -61588.2788 -36955.9669 311.1175 68.3513 67.7665 349481.6399 21.0623 19.5714 PRESSURE: 44861500 -214.468 -145.751 -126.603 -145.751 -254.522 -137.598 -126.603 -137.598 -99.9444 GPRESSURE: 44861500 -182.257 -73.1964 -64.7296 0.170024 -229.314 -25.6101 -99.1664 -38.304 -107.62 PRESSAVG: 44861500 -68.4802 -17.2285 -27.2473 -17.2285 56.5722 -9.464 -27.2473 -9.464 -6.45355 GPRESSAVG: 44861500 -68.8409 -15.5693 -27.4979 -16.4432 56.232 -10.239 -27.1922 -9.5658 -6.6643 TIMING: 44861500 CPU: 57269.4, 0.00925413/step Wall: 57269.4, 0.00925413/step, 13.209 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44861500 1899.3946 10386.0994 6899.0433 91.0119 -81294.7538 550.5905 0.0000 0.0000 24344.9792 -37123.6350 309.3792 -61468.6142 -36942.4015 309.6647 -189.6449 -173.0638 350580.7239 -6.1205 -6.4244 LDB: ============= START OF LOAD BALANCING ============== 57273.8 LDB: ============== END OF LOAD BALANCING =============== 57273.8 LDB: =============== DONE WITH MIGRATION ================ 57273.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57274.1 LDB: Largest compute 238 load 0.041340 is 12.6% of average load 0.328805 LDB: Average compute 0.011266 is 3.4% of average load 0.328805 LDB: TIME 57274.1 LOAD: AVG 0.328805 MAX 0.363411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57274.1 LOAD: AVG 0.328805 MAX 0.363411 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57274.1 LOAD: AVG 0.328805 MAX 0.346177 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57274.1 LDB: =============== DONE WITH MIGRATION ================ 57274.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44862000 -126.167 -46.0881 183.459 -46.0881 45.3747 30.0889 183.459 30.0889 371.551 GPRESSURE: 44862000 -179.975 -31.5575 157.169 -140.669 193.821 86.1125 89.5846 -43.3663 338.041 PRESSAVG: 44862000 -1.26575 -0.365326 45.8924 -0.365326 72.3358 -67.7005 45.8924 -67.7005 21.6527 GPRESSAVG: 44862000 -0.629481 -1.87859 45.5808 0.800153 69.9473 -66.2683 44.9871 -68.9693 19.6995 TIMING: 44862000 CPU: 57274.1, 0.00929916/step Wall: 57274.1, 0.00929916/step, 13.272 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44862000 1951.3110 10471.7619 6895.4323 82.7246 -81383.1684 564.3051 0.0000 0.0000 24379.4086 -37038.2247 309.8167 -61417.6334 -36856.4744 310.5466 96.9194 117.2955 350102.9679 30.9076 29.6725 PRESSURE: 44862500 622.437 498.9 41.3964 498.9 96.5105 -212.524 41.3964 -212.524 -350.962 GPRESSURE: 44862500 618.54 322.902 -8.77895 463.958 20.2064 -69.5775 93.9981 -77.5283 -191.397 PRESSAVG: 44862500 -65.5558 85.4545 42.574 85.4545 -2.58349 -14.5677 42.574 -14.5677 -25.1918 GPRESSAVG: 44862500 -64.163 86.0533 41.6241 84.2132 -3.97763 -15.2246 42.6027 -14.0059 -26.287 TIMING: 44862500 CPU: 57278.7, 0.0092169/step Wall: 57278.7, 0.0092169/step, 13.1533 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44862500 1848.6516 10471.8383 6964.8022 93.5134 -81137.2495 522.6321 0.0000 0.0000 24413.0185 -36822.7934 310.2438 -61235.8119 -36643.7452 309.8321 122.6620 149.1165 351094.8433 -31.1104 -31.4759 PRESSURE: 44863000 138.815 349.54 -25.2396 349.54 119.373 136.947 -25.2396 136.947 -321.456 GPRESSURE: 44863000 106.787 152.559 -82.0385 324.569 174.663 13.9714 -29.4198 162.543 -291.352 PRESSAVG: 44863000 14.1784 -2.87927 -49.9579 -2.87927 -17.0358 14.9144 -49.9579 14.9144 -0.978465 GPRESSAVG: 44863000 15.1756 -1.90044 -51.5017 -2.79647 -16.3987 15.7146 -49.3129 15.2946 -1.32339 TIMING: 44863000 CPU: 57283.3, 0.00918546/step Wall: 57283.3, 0.00918546/step, 13.1071 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44863000 1955.0714 10552.9105 6868.2241 97.3528 -81434.8327 482.0237 0.0000 0.0000 24414.6467 -37064.6035 310.2645 -61479.2502 -36890.1423 310.6857 -21.0893 -3.3006 350468.8808 -1.2786 -0.8488 LDB: ============= START OF LOAD BALANCING ============== 57288.5 LDB: ============== END OF LOAD BALANCING =============== 57288.5 LDB: =============== DONE WITH MIGRATION ================ 57288.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57288.9 LDB: Largest compute 1040 load 0.043322 is 13.2% of average load 0.327499 LDB: Average compute 0.011208 is 3.4% of average load 0.327499 LDB: TIME 57288.9 LOAD: AVG 0.327499 MAX 0.352087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57288.9 LOAD: AVG 0.327499 MAX 0.352087 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57288.9 LOAD: AVG 0.327499 MAX 0.345166 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57288.9 LDB: =============== DONE WITH MIGRATION ================ 57288.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44863500 -1.71752 17.2023 -137.128 17.2023 571.745 -37.6244 -137.128 -37.6244 -107.414 GPRESSURE: 44863500 82.6757 -48.6869 -86.518 -125.338 443.443 -12.6907 -251.391 29.804 -21.3824 PRESSAVG: 44863500 16.2427 38.6142 9.67082 38.6142 -7.90903 4.31291 9.67082 4.31291 1.09655 GPRESSAVG: 44863500 16.8124 38.0361 9.67221 40.0865 -6.59282 3.7129 10.1914 4.67716 1.40026 TIMING: 44863500 CPU: 57287.9, 0.00921359/step Wall: 57287.9, 0.00921359/step, 13.146 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44863500 1911.3787 10409.7000 6909.8862 90.2681 -81029.5421 440.9019 0.0000 0.0000 24351.2183 -36916.1888 309.4585 -61267.4071 -36740.8066 309.9549 154.2043 168.2456 350702.1307 3.1434 3.8733 PRESSURE: 44864000 -300.918 90.6261 -258.19 90.6261 -465.089 -153.709 -258.19 -153.709 -103.631 GPRESSURE: 44864000 -162.424 131.752 -298.391 -56.3477 -499.979 -201.783 -289.839 -61.05 -105.051 PRESSAVG: 44864000 29.513 5.64971 47.8753 5.64971 -19.3289 3.27318 47.8753 3.27318 2.46797 GPRESSAVG: 44864000 29.6709 6.58508 47.3704 5.48441 -17.9504 3.57491 48.0198 2.47119 1.78907 TIMING: 44864000 CPU: 57292.5, 0.00926828/step Wall: 57292.5, 0.00926828/step, 13.2227 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44864000 1851.3059 10416.2240 6874.6826 93.2119 -81378.5623 582.3146 0.0000 0.0000 24270.6220 -37290.2013 308.4342 -61560.8233 -37118.1113 309.2737 -289.8796 -255.8181 348973.0612 4.2174 4.5032 PRESSURE: 44864500 -90.1002 85.485 101.32 85.485 -405.452 290.626 101.32 290.626 -164.062 GPRESSURE: 44864500 -150.855 -146.053 155.113 80.425 -388.221 126.693 169.891 288.401 -102.063 PRESSAVG: 44864500 -28.0073 -7.36022 71.606 -7.36022 9.9815 25.4605 71.606 25.4605 10.9466 GPRESSAVG: 44864500 -26.6643 -6.95216 71.5325 -6.49855 9.80717 25.1859 72.549 25.2225 10.0068 TIMING: 44864500 CPU: 57297.2, 0.00924547/step Wall: 57297.2, 0.00924547/step, 13.1889 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44864500 1852.8279 10541.0847 6909.9865 92.6989 -81604.0675 620.8601 0.0000 0.0000 24369.5153 -37217.0941 309.6910 -61586.6094 -37038.1860 308.8001 -219.8713 -213.7130 350284.2409 -2.3598 -2.2834 LDB: ============= START OF LOAD BALANCING ============== 57303.3 LDB: ============== END OF LOAD BALANCING =============== 57303.3 LDB: =============== DONE WITH MIGRATION ================ 57303.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57303.7 LDB: Largest compute 1040 load 0.044305 is 13.5% of average load 0.328000 LDB: Average compute 0.011223 is 3.4% of average load 0.328000 LDB: TIME 57303.7 LOAD: AVG 0.328 MAX 0.359015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57303.7 LOAD: AVG 0.328 MAX 0.359015 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57303.7 LOAD: AVG 0.328 MAX 0.34561 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57303.7 LDB: =============== DONE WITH MIGRATION ================ 57303.7 Info: useSync: 1 useProxySync: 0 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 662.322 -326.888 322.392 -326.888 -224.611 116.776 322.392 116.776 596.784 GPRESSURE: 44865000 581.763 -230.446 162.695 -195.136 -120.686 121.747 245.964 144.704 679.813 PRESSAVG: 44865000 23.2837 4.63916 74.4776 4.63916 10.262 44.0803 74.4776 44.0803 -24.9582 GPRESSAVG: 44865000 24.5546 2.98109 73.9493 5.11757 11.2171 42.8665 77.078 46.0281 -25.6141 TIMING: 44865000 CPU: 57301.8, 0.00929356/step Wall: 57301.8, 0.00929356/step, 13.2562 hours remaining, 3914.058594 MB of memory 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 1887.3510 10468.3286 6906.0535 80.5229 -81581.5230 796.6425 0.0000 0.0000 24361.7536 -37080.8710 309.5923 -61442.6246 -36905.1426 310.2676 344.8316 380.2968 348599.9173 2.8625 3.3858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44865000 PRESSURE: 44865500 -603.531 242.864 344.926 242.864 168.986 300.02 344.926 300.02 15.6543 GPRESSURE: 44865500 -586.003 192.871 362.801 386.054 206.247 281.75 228.863 392.07 -48.947 PRESSAVG: 44865500 -10.9922 -17.9445 33.3545 -17.9445 10.6992 101.128 33.3545 101.128 29.3181 GPRESSAVG: 44865500 -11.95 -17.1431 32.2032 -19.4599 11.1244 99.4352 34.0897 102.443 30.4225 TIMING: 44865500 CPU: 57306.4, 0.00926239/step Wall: 57306.4, 0.00926239/step, 13.2105 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44865500 1900.8558 10361.0133 6866.2557 106.6891 -81159.4076 398.2572 0.0000 0.0000 24397.4685 -37128.8680 310.0462 -61526.3365 -36947.6619 310.7473 -139.6303 -142.9008 349312.2761 9.6750 9.8656 PRESSURE: 44866000 -818.914 -39.2886 -24.3836 -39.2886 62.6653 -225.348 -24.3836 -225.348 -32.5725 GPRESSURE: 44866000 -659.585 -157.117 -91.7323 45.4066 90.5171 -276.015 53.4356 93.1873 -116.075 PRESSAVG: 44866000 -62.5455 30.6189 -32.6998 30.6189 27.3893 41.6069 -32.6998 41.6069 -7.1354 GPRESSAVG: 44866000 -61.8839 31.5586 -33.1311 30.1517 26.3948 41.7813 -32.8928 39.5783 -7.49931 TIMING: 44866000 CPU: 57311.1, 0.00922342/step Wall: 57311.1, 0.00922342/step, 13.1536 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44866000 1972.0607 10460.1654 6839.9064 103.6151 -81685.5699 563.3740 0.0000 0.0000 24511.2577 -37235.1907 311.4923 -61746.4483 -37052.7903 309.7773 -262.9405 -228.3812 349956.8374 -14.0972 -14.3295 PRESSURE: 44866500 391.9 137.806 30.3536 137.806 -103.975 57 30.3536 57 -161.616 GPRESSURE: 44866500 418.58 134.19 -86.4306 -101.115 -45.2418 119.348 110.789 -41.778 -207.478 PRESSAVG: 44866500 -12.4202 4.23295 -13.846 4.23295 20.8635 36.5969 -13.846 36.5969 16.7626 GPRESSAVG: 44866500 -12.2565 4.39127 -14.1429 7.62711 18.3122 35.2436 -14.5097 37.4229 17.3006 TIMING: 44866500 CPU: 57315.7, 0.00926409/step Wall: 57315.7, 0.00926409/step, 13.2103 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44866500 1881.4386 10616.0036 6900.5830 90.3576 -81391.1309 642.9974 0.0000 0.0000 24486.4809 -36773.2699 311.1774 -61259.7508 -36591.0329 310.5466 42.1030 55.2869 350706.2559 8.4020 7.7854 LDB: ============= START OF LOAD BALANCING ============== 57318.1 LDB: ============== END OF LOAD BALANCING =============== 57318.1 LDB: =============== DONE WITH MIGRATION ================ 57318.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57318.5 LDB: Largest compute 1338 load 0.042687 is 13.0% of average load 0.328075 LDB: Average compute 0.011196 is 3.4% of average load 0.328075 LDB: TIME 57318.5 LOAD: AVG 0.328075 MAX 0.348985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57318.5 LOAD: AVG 0.328075 MAX 0.348985 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57318.5 LOAD: AVG 0.328075 MAX 0.345849 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57318.5 LDB: =============== DONE WITH MIGRATION ================ 57318.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44867000 99.159 -65.489 135.348 -65.489 178.606 387.715 135.348 387.715 533.163 GPRESSURE: 44867000 185.272 -66.9436 173.98 6.49849 141.784 246.513 91.766 240.107 589.064 PRESSAVG: 44867000 57.3344 58.1323 -49.7089 58.1323 14.0582 3.63256 -49.7089 3.63256 -8.9084 GPRESSAVG: 44867000 57.9428 59.6782 -49.6273 57.1964 14.7451 5.23044 -49.2847 2.73821 -8.17437 TIMING: 44867000 CPU: 57320.3, 0.0092506/step Wall: 57320.3, 0.0092506/step, 13.1898 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44867000 1881.2467 10494.6876 6883.4873 73.6793 -81310.1811 547.9957 0.0000 0.0000 24772.0488 -36657.0357 314.8064 -61429.0845 -36481.9266 311.7685 270.3096 305.3734 349992.7042 20.8281 21.5045 PRESSURE: 44867500 -406.543 -274.511 -5.41496 -274.511 -58.6431 8.02773 -5.41496 8.02773 -100.339 GPRESSURE: 44867500 -387.525 -44.2869 87.5083 -165.547 151.889 -110.961 -161.327 131.549 -267.411 PRESSAVG: 44867500 -5.47208 27.677 46.724 27.677 51.9581 -8.06871 46.724 -8.06871 13.5829 GPRESSAVG: 44867500 -7.14368 29.4541 47.6728 22.9897 52.2232 -5.60197 45.6756 -7.26526 13.3802 TIMING: 44867500 CPU: 57324.9, 0.00924034/step Wall: 57324.9, 0.00924034/step, 13.1739 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44867500 1946.4071 10376.8447 6939.0906 82.5969 -81277.9105 637.5297 0.0000 0.0000 24574.5043 -36720.9373 312.2960 -61295.4416 -36528.0611 312.5784 -188.5084 -167.6826 351286.2179 20.0230 19.4866 PRESSURE: 44868000 413.822 -374.552 -257.813 -374.552 -362.32 145.294 -257.813 145.294 -153.72 GPRESSURE: 44868000 350.568 -288.95 -284.129 -638.78 -238.122 54.2864 -263.998 59.5943 -186.599 PRESSAVG: 44868000 -26.7908 -40.6623 -20.0478 -40.6623 17.1838 17.3497 -20.0478 17.3497 17.8826 GPRESSAVG: 44868000 -25.2257 -39.6003 -20.4869 -41.8289 16.5243 16.5816 -18.9687 17.2988 18.0028 TIMING: 44868000 CPU: 57329.5, 0.00923513/step Wall: 57329.5, 0.00923513/step, 13.1652 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44868000 1895.1533 10442.7817 6869.8744 94.1441 -81321.3791 584.8679 0.0000 0.0000 24237.9254 -37196.6324 308.0187 -61434.5577 -37022.2247 310.5245 -34.0725 -24.7175 350231.4185 2.7585 3.1005 LDB: ============= START OF LOAD BALANCING ============== 57332.9 LDB: ============== END OF LOAD BALANCING =============== 57332.9 LDB: =============== DONE WITH MIGRATION ================ 57332.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57333.3 LDB: Largest compute 454 load 0.043036 is 13.1% of average load 0.328078 LDB: Average compute 0.011214 is 3.4% of average load 0.328078 LDB: TIME 57333.3 LOAD: AVG 0.328078 MAX 0.351068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57333.3 LOAD: AVG 0.328078 MAX 0.351068 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57333.3 LOAD: AVG 0.328078 MAX 0.3458 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57333.3 LDB: =============== DONE WITH MIGRATION ================ 57333.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44868500 -637.385 -155.783 106.095 -155.783 -421.589 264.63 106.095 264.63 339.609 GPRESSURE: 44868500 -547.745 -93.646 -62.2988 -131.758 -497.348 232.299 229.176 164.928 358.803 PRESSAVG: 44868500 -4.20309 -26.381 16.7528 -26.381 33.611 -0.227278 16.7528 -0.227278 -5.08728 GPRESSAVG: 44868500 -2.06728 -27.308 16.9962 -27.2375 33.3893 -1.79734 18.4375 -0.998065 -5.86772 TIMING: 44868500 CPU: 57334.2, 0.00927093/step Wall: 57334.2, 0.00927093/step, 13.2149 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44868500 1861.5103 10453.0124 6926.1812 88.2519 -81217.2549 382.2407 0.0000 0.0000 24226.8169 -37279.2416 307.8775 -61506.0585 -37094.2418 309.6933 -239.7884 -228.7633 350443.7914 8.1069 8.4848 PRESSURE: 44869000 -564.055 59.6901 6.29498 59.6901 496.611 159.844 6.29498 159.844 -525.311 GPRESSURE: 44869000 -466.675 132.512 -194.574 38.2587 283.703 306.722 188.466 139.112 -301.808 PRESSAVG: 44869000 -39.2227 -13.9217 45.4352 -13.9217 39.6962 88.4151 45.4352 88.4151 11.9421 GPRESSAVG: 44869000 -39.5413 -13.4199 45.8258 -13.7038 38.1167 88.7855 46.46 90.5062 13.4349 TIMING: 44869000 CPU: 57338.8, 0.00924316/step Wall: 57338.8, 0.00924316/step, 13.1741 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44869000 1924.2885 10509.6822 6944.0304 89.9760 -81651.8005 597.0941 0.0000 0.0000 24213.4941 -37373.2353 307.7082 -61586.7293 -37205.4629 308.7513 -197.5849 -161.5932 348482.8005 4.1385 4.0034 PRESSURE: 44869500 -309.25 -266.257 71.8872 -266.257 217.696 -76.6998 71.8872 -76.6998 268.125 GPRESSURE: 44869500 -61.3238 -123.237 -100.06 -321.457 104.756 -154.414 44.8618 -139.689 115.544 PRESSAVG: 44869500 -109.629 -49.07 19.3917 -49.07 38.3112 44.8491 19.3917 44.8491 -29.3383 GPRESSAVG: 44869500 -108.983 -49.6573 17.9973 -48.5963 38.5202 44.419 19.9117 44.759 -27.8344 TIMING: 44869500 CPU: 57343.5, 0.00930091/step Wall: 57343.5, 0.00930091/step, 13.2551 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44869500 1906.6834 10315.6916 6873.7992 85.6384 -81143.3768 518.6356 0.0000 0.0000 24591.3158 -36851.6129 312.5096 -61442.9286 -36678.4752 309.1321 58.8571 52.9919 350942.0128 -33.5519 -32.7658 LDB: ============= START OF LOAD BALANCING ============== 57347.8 LDB: ============== END OF LOAD BALANCING =============== 57347.8 LDB: =============== DONE WITH MIGRATION ================ 57347.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57348.1 LDB: Largest compute 454 load 0.042483 is 13.0% of average load 0.327910 LDB: Average compute 0.011217 is 3.4% of average load 0.327910 LDB: TIME 57348.1 LOAD: AVG 0.32791 MAX 0.361262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57348.1 LOAD: AVG 0.32791 MAX 0.361262 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57348.1 LOAD: AVG 0.32791 MAX 0.345341 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57348.1 LDB: =============== DONE WITH MIGRATION ================ 57348.1 Info: useSync: 1 useProxySync: 0 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 124.879 5.47715 -98.9247 5.47715 156.497 -221.857 -98.9247 -221.857 -315.167 GPRESSURE: 44870000 118.087 -124.229 -113.17 -64.9522 178.896 -143.821 -61.2334 -134.677 -238.734 PRESSAVG: 44870000 -70.9858 -87.6952 -4.61865 -87.6952 31.081 15.1903 -4.61865 15.1903 10.3709 GPRESSAVG: 44870000 -70.5329 -86.3165 -5.07347 -87.4107 31.5914 14.7264 -4.65306 15.4171 10.547 TIMING: 44870000 CPU: 57348.1, 0.00928512/step Wall: 57348.1, 0.00928512/step, 13.2313 hours remaining, 3914.058594 MB of memory 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 1885.1124 10430.1313 6860.0325 87.6268 -81208.7911 639.9503 0.0000 0.0000 24602.9980 -36702.9398 312.6581 -61305.9378 -36518.4186 311.3830 -11.2636 19.4165 351691.3046 -9.8446 -9.4648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44870000 PRESSURE: 44870500 -462.315 11.0791 -99.9123 11.0791 -474.836 -21.9879 -99.9123 -21.9879 571.198 GPRESSURE: 44870500 -403.487 -65.2498 -141.237 -35.6517 -423.748 47.2994 -181.497 5.75048 502.462 PRESSAVG: 44870500 -36.3324 -67.844 -11.7427 -67.844 41.259 -26.0521 -11.7427 -26.0521 -13.7707 GPRESSAVG: 44870500 -35.9654 -66.1762 -11.2261 -67.4079 40.622 -25.0743 -13.0404 -26.0857 -12.9252 TIMING: 44870500 CPU: 57352.7, 0.00925933/step Wall: 57352.7, 0.00925933/step, 13.1933 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44870500 1858.0784 10423.1496 6940.1329 90.5407 -80848.5786 205.2280 0.0000 0.0000 24400.0546 -36931.3944 310.0791 -61331.4490 -36756.8080 311.1418 -121.9843 -108.2576 349976.2293 -2.9480 -2.7562 PRESSURE: 44871000 135.898 -137.941 -64.3512 -137.941 -96.4752 10.5048 -64.3512 10.5048 431.138 GPRESSURE: 44871000 108.78 -301.538 3.31289 -141.352 -40.1336 -4.70216 -251.848 165.461 443.03 PRESSAVG: 44871000 -78.9647 -78.0917 29.9585 -78.0917 12.5992 70.7975 29.9585 70.7975 -0.895378 GPRESSAVG: 44871000 -75.7414 -80.8297 32.4274 -78.4278 12.3201 71.3758 31.842 71.4793 0.764442 TIMING: 44871000 CPU: 57357.3, 0.0092166/step Wall: 57357.3, 0.0092166/step, 13.1311 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44871000 1885.1233 10522.5822 6916.8820 92.6464 -81090.5865 496.3207 0.0000 0.0000 24418.5521 -36758.4798 310.3141 -61177.0320 -36583.4923 311.1575 156.8535 170.5588 350498.5956 -22.4203 -20.8856 LDB: ============= START OF LOAD BALANCING ============== 57362.6 LDB: ============== END OF LOAD BALANCING =============== 57362.6 LDB: =============== DONE WITH MIGRATION ================ 57362.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57363 LDB: Largest compute 3083 load 0.043362 is 13.2% of average load 0.328153 LDB: Average compute 0.011236 is 3.4% of average load 0.328153 LDB: TIME 57363 LOAD: AVG 0.328153 MAX 0.365799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57363 LOAD: AVG 0.328153 MAX 0.365799 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57363 LOAD: AVG 0.328153 MAX 0.345834 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57363 LDB: =============== DONE WITH MIGRATION ================ 57363 Info: useSync: 1 useProxySync: 0 PRESSURE: 44871500 -207.919 -10.8452 273.81 -10.8452 -279.627 370.239 273.81 370.239 -147.757 GPRESSURE: 44871500 -89.0617 144.629 217.224 6.76459 -266.139 334.677 256.333 362.627 -194.011 PRESSAVG: 44871500 0.71269 -60.1595 23.9016 -60.1595 61.3504 34.8387 23.9016 34.8387 14.3367 GPRESSAVG: 44871500 1.31436 -56.6135 22.1752 -60.0713 60.4793 34.0575 23.2497 34.51 14.4761 TIMING: 44871500 CPU: 57362, 0.00930124/step Wall: 57362, 0.00930124/step, 13.2504 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44871500 1922.7763 10541.1846 6890.0632 90.0112 -81425.5710 606.6301 0.0000 0.0000 24361.7597 -37013.1459 309.5924 -61374.9056 -36835.3203 311.2111 -211.7681 -183.0705 350232.8016 25.4666 25.4233 PRESSURE: 44872000 284.404 259.028 -123.357 259.028 -335.859 -98.9208 -123.357 -98.9208 695.471 GPRESSURE: 44872000 308.025 368.08 -147.782 389.429 -151.579 -25.8743 -152.316 -145.689 574.37 PRESSAVG: 44872000 26.2737 -24.668 -30.4356 -24.668 -33.8031 6.47787 -30.4356 6.47787 -11.0828 GPRESSAVG: 44872000 26.7215 -24.0584 -31.244 -23.6501 -33.5532 6.48993 -29.9685 6.43281 -12.1875 TIMING: 44872000 CPU: 57366.6, 0.00922044/step Wall: 57366.6, 0.00922044/step, 13.134 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44872000 1927.7112 10473.1722 6912.8664 100.2708 -81391.2643 749.4738 0.0000 0.0000 24477.2784 -36750.4915 311.0604 -61227.7699 -36573.2359 311.1058 214.6719 243.6055 349724.7451 -6.2041 -6.3398 PRESSURE: 44872500 15.5903 -77.191 146.196 -77.191 -248.588 255.424 146.196 255.424 135.412 GPRESSURE: 44872500 259.633 -80.3467 163.512 -81.3233 -350.499 349.968 64.8782 214.114 64.0726 PRESSAVG: 44872500 20.3947 -91.1103 42.638 -91.1103 29.8872 -1.97389 42.638 -1.97389 32.4708 GPRESSAVG: 44872500 19.694 -91.4064 43.4282 -93.2188 28.3288 -2.59522 42.5233 -1.05495 31.6465 TIMING: 44872500 CPU: 57371.2, 0.00921777/step Wall: 57371.2, 0.00921777/step, 13.1289 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44872500 1933.3174 10331.6525 6820.0544 103.9644 -81330.2917 719.0040 0.0000 0.0000 24370.4225 -37051.8764 309.7025 -61422.2989 -36870.5205 310.4118 -32.5286 -8.9309 351277.5045 27.5843 26.5564 LDB: ============= START OF LOAD BALANCING ============== 57377.4 LDB: ============== END OF LOAD BALANCING =============== 57377.4 LDB: =============== DONE WITH MIGRATION ================ 57377.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57377.7 LDB: Largest compute 3083 load 0.042306 is 12.9% of average load 0.327924 LDB: Average compute 0.011236 is 3.4% of average load 0.327924 LDB: TIME 57377.7 LOAD: AVG 0.327924 MAX 0.357795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57377.7 LOAD: AVG 0.327924 MAX 0.357795 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57377.7 LOAD: AVG 0.327924 MAX 0.345671 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57377.7 LDB: =============== DONE WITH MIGRATION ================ 57377.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44873000 -108.631 -261.572 -593.263 -261.572 -344.27 -71.5109 -593.263 -71.5109 129.577 GPRESSURE: 44873000 -207.994 -128.768 -616.583 -198.563 -139.576 -130.485 -621.94 88.1823 110.446 PRESSAVG: 44873000 30.5543 -63.3439 10.8751 -63.3439 6.54495 -58.0207 10.8751 -58.0207 -19.2721 GPRESSAVG: 44873000 30.2415 -62.2141 10.2285 -63.5781 7.60744 -59.7663 11.363 -57.3573 -18.2392 TIMING: 44873000 CPU: 57375.8, 0.00927708/step Wall: 57375.8, 0.00927708/step, 13.2121 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44873000 1957.2374 10313.3425 6921.9062 85.1720 -81696.1201 665.1847 0.0000 0.0000 24446.4981 -37306.7792 310.6693 -61753.2772 -37132.1294 310.1025 -107.7747 -79.0412 349781.6132 5.9424 6.5366 PRESSURE: 44873500 -719.628 261.818 127.934 261.818 -407.183 70.8553 127.934 70.8553 -51.2243 GPRESSURE: 44873500 -607.73 298.634 52.6724 361.776 -373.117 23.4058 41.0578 181.619 -98.953 PRESSAVG: 44873500 -14.14 -36.1845 49.3766 -36.1845 -51.5877 -74.1983 49.3766 -74.1983 -8.94988 GPRESSAVG: 44873500 -12.6172 -36.7801 51.4984 -36.1908 -52.6955 -74.0242 49.9683 -75.2466 -7.34916 TIMING: 44873500 CPU: 57380.4, 0.00919552/step Wall: 57380.4, 0.00919552/step, 13.0947 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44873500 1894.1283 10408.9255 6929.5555 97.3180 -81550.2667 632.4758 0.0000 0.0000 24121.3842 -37466.4794 306.5377 -61587.8636 -37298.1299 308.1456 -392.6785 -359.9334 350743.8461 -24.8925 -24.2206 PRESSURE: 44874000 14.6836 370.165 -19.2382 370.165 39.8998 -84.5209 -19.2382 -84.5209 -412.712 GPRESSURE: 44874000 115.296 425.802 21.4966 462.684 -114.377 -114.368 65.6127 -56.4413 -310.983 PRESSAVG: 44874000 64.4472 3.14633 -9.86972 3.14633 -77.6749 -50.7642 -9.86972 -50.7642 2.90363 GPRESSAVG: 44874000 65.0838 2.68531 -10.6258 4.30605 -76.7803 -51.3387 -7.81839 -48.801 1.65422 TIMING: 44874000 CPU: 57385.1, 0.00923805/step Wall: 57385.1, 0.00923805/step, 13.154 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44874000 1918.6534 10593.3705 6884.8129 98.8717 -81538.3071 598.6028 0.0000 0.0000 24079.6319 -37364.3639 306.0071 -61443.9958 -37201.6628 308.1932 -119.3760 -103.3548 351161.3046 -3.4414 -3.3474 PRESSURE: 44874500 -340.35 49.4693 -180.873 49.4693 3.27217 40.0181 -180.873 40.0181 85.39 GPRESSURE: 44874500 -324.325 87.4375 -66.3674 -103.549 61.7821 -22.7222 68.299 -22.6763 -6.54843 PRESSAVG: 44874500 89.0284 -12.3944 37.6891 -12.3944 -68.9502 -33.7417 37.6891 -33.7417 25.6147 GPRESSAVG: 44874500 87.0354 -11.0409 38.0367 -12.6235 -69.6979 -32.7413 38.4718 -35.4508 27.9084 TIMING: 44874500 CPU: 57389.7, 0.00926497/step Wall: 57389.7, 0.00926497/step, 13.191 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44874500 1875.3322 10457.8062 6908.6135 103.9118 -81553.6137 645.3516 0.0000 0.0000 24384.8436 -37177.7550 309.8858 -61562.5985 -36998.6288 309.5385 -83.8959 -89.6971 351071.6800 15.2310 15.0820 LDB: ============= START OF LOAD BALANCING ============== 57392.2 LDB: ============== END OF LOAD BALANCING =============== 57392.2 LDB: =============== DONE WITH MIGRATION ================ 57392.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57392.5 LDB: Largest compute 454 load 0.043093 is 13.1% of average load 0.328237 LDB: Average compute 0.011225 is 3.4% of average load 0.328237 LDB: TIME 57392.5 LOAD: AVG 0.328237 MAX 0.350142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57392.5 LOAD: AVG 0.328237 MAX 0.350142 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57392.5 LOAD: AVG 0.328237 MAX 0.345727 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57392.5 LDB: =============== DONE WITH MIGRATION ================ 57392.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44875000 73.0779 -25.106 -250.92 -25.106 326.63 -176.55 -250.92 -176.55 -364.526 GPRESSURE: 44875000 -118.355 88.9397 -306.423 -24.0591 599.53 -217.836 -254.781 -192.425 -446.793 PRESSAVG: 44875000 4.03374 -4.78248 9.58322 -4.78248 -16.739 8.89252 9.58322 8.89252 -35.3445 GPRESSAVG: 44875000 6.60262 -5.20459 9.38749 -4.84553 -16.3063 9.35401 10.5319 10.0582 -35.8325 TIMING: 44875000 CPU: 57394.3, 0.00928011/step Wall: 57394.3, 0.00928011/step, 13.2113 hours remaining, 3914.058594 MB of memory 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 1901.3436 10463.6157 6895.1376 88.5539 -81475.4000 673.2289 0.0000 0.0000 24513.5051 -36940.0153 311.5208 -61453.5203 -36766.8931 309.9257 11.7272 11.4605 350055.4937 -16.0166 -15.1787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44875000 WRITING COORDINATES TO DCD FILE AT STEP 44875000 WRITING COORDINATES TO RESTART FILE AT STEP 44875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44875500 -333.383 -155.958 -241.056 -155.958 204.76 -273.894 -241.056 -273.894 -178.772 GPRESSURE: 44875500 -259.895 -219.363 -201.83 -166.62 169.216 -393.17 -239.758 -203.866 -149.169 PRESSAVG: 44875500 21.1915 -15.6829 9.82638 -15.6829 -85.4192 19.5108 9.82638 19.5108 17.1515 GPRESSAVG: 44875500 20.904 -15.4588 10.5053 -14.8848 -85.8008 18.3409 9.17574 21.5688 18.0081 TIMING: 44875500 CPU: 57399, 0.00923584/step Wall: 57399, 0.00923584/step, 13.147 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44875500 1896.9251 10414.7966 6926.2496 85.3340 -81736.5666 942.1336 0.0000 0.0000 24247.1452 -37223.9824 308.1359 -61471.1276 -37049.5192 309.1660 -102.4648 -79.9494 351663.0756 -15.6920 -15.6296 PRESSURE: 44876000 -780.067 -255.288 133.1 -255.288 -84.919 124.404 133.1 124.404 -733.637 GPRESSURE: 44876000 -720.744 -143.616 173.614 -179.781 -310.992 35.3112 345.966 -19.0102 -511.731 PRESSAVG: 44876000 11.3842 -16.2514 -14.9424 -16.2514 -42.9643 61.5411 -14.9424 61.5411 -20.3268 GPRESSAVG: 44876000 11.4435 -15.4736 -15.8582 -14.7937 -43.9106 63.0336 -14.6062 61.3793 -18.6325 TIMING: 44876000 CPU: 57403.6, 0.00921345/step Wall: 57403.6, 0.00921345/step, 13.1138 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44876000 1933.7457 10584.1741 6880.1155 83.8467 -81421.2289 667.2499 0.0000 0.0000 24417.5612 -36854.5358 310.3015 -61272.0970 -36683.6278 309.7045 -532.8740 -514.4886 351059.5754 -17.3023 -17.0332 LDB: ============= START OF LOAD BALANCING ============== 57406.9 LDB: ============== END OF LOAD BALANCING =============== 57406.9 LDB: =============== DONE WITH MIGRATION ================ 57406.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57407.3 LDB: Largest compute 454 load 0.043787 is 13.4% of average load 0.326373 LDB: Average compute 0.011169 is 3.4% of average load 0.326373 LDB: TIME 57407.3 LOAD: AVG 0.326373 MAX 0.349516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57407.3 LOAD: AVG 0.326373 MAX 0.349516 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57407.3 LOAD: AVG 0.326373 MAX 0.344097 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57407.3 LDB: =============== DONE WITH MIGRATION ================ 57407.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44876500 -271.687 -181.579 -32.0016 -181.579 -137.731 -110.815 -32.0016 -110.815 -207.687 GPRESSURE: 44876500 -327.972 -211.609 73.1999 -232.144 -72.3706 -148.234 27.5084 97.6538 -111.102 PRESSAVG: 44876500 -5.13142 -41.9303 15.6883 -41.9303 -33.0302 -10.1522 15.6883 -10.1522 -9.18252 GPRESSAVG: 44876500 -7.04629 -43.8894 17.3332 -40.6776 -32.9882 -12.3734 16.2477 -9.99909 -6.76447 TIMING: 44876500 CPU: 57408.2, 0.0092088/step Wall: 57408.2, 0.0092088/step, 13.1059 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44876500 1938.4348 10546.9978 6923.7269 80.5818 -81594.9854 803.9886 0.0000 0.0000 24324.0409 -36977.2145 309.1131 -61301.2555 -36804.3513 310.5779 -205.7018 -170.4815 350996.4486 -15.7814 -15.5996 PRESSURE: 44877000 551.319 -229.565 -186.503 -229.565 186.068 -51.9225 -186.503 -51.9225 461.825 GPRESSURE: 44877000 600.234 -326.668 -145.476 -263.789 378.931 -41.1901 -195.96 55.2063 298.813 PRESSAVG: 44877000 -16.5043 -6.06577 -26.6337 -6.06577 8.33297 23.8437 -26.6337 23.8437 15.3453 GPRESSAVG: 44877000 -14.8769 -4.28437 -26.9889 -4.99222 8.67896 22.9675 -26.6754 23.8924 14.3012 TIMING: 44877000 CPU: 57412.8, 0.00919696/step Wall: 57412.8, 0.00919696/step, 13.0878 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44877000 1875.2519 10381.6539 6836.7295 98.8536 -81790.0901 897.0917 0.0000 0.0000 24390.1769 -37310.3326 309.9535 -61700.5095 -37137.9830 309.7628 399.7371 425.9926 350697.7734 2.3913 2.7011 PRESSURE: 44877500 206.71 -350.432 38.8593 -350.432 270.514 311.82 38.8593 311.82 -26.668 GPRESSURE: 44877500 317.118 -247.894 148.969 -195.904 122.325 134.93 -160.424 244.107 61.1238 PRESSAVG: 44877500 -19.8605 -25.1873 45.3196 -25.1873 -16.0015 34.9071 45.3196 34.9071 -11.872 GPRESSAVG: 44877500 -19.7925 -26.0967 44.6825 -22.5492 -14.1206 36.2173 44.7686 33.4683 -10.6319 TIMING: 44877500 CPU: 57417.4, 0.00922544/step Wall: 57417.4, 0.00922544/step, 13.127 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44877500 1899.0869 10519.8142 6932.8261 98.1701 -81473.1277 635.1686 0.0000 0.0000 24491.3455 -36896.7162 311.2392 -61388.0617 -36710.1905 309.8869 150.1853 166.8555 351385.5366 -15.9113 -14.8483 LDB: ============= START OF LOAD BALANCING ============== 57421.7 LDB: ============== END OF LOAD BALANCING =============== 57421.7 LDB: =============== DONE WITH MIGRATION ================ 57421.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57422 LDB: Largest compute 3083 load 0.043668 is 13.4% of average load 0.326572 LDB: Average compute 0.011165 is 3.4% of average load 0.326572 LDB: TIME 57422 LOAD: AVG 0.326572 MAX 0.350213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57422 LOAD: AVG 0.326572 MAX 0.350213 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57422 LOAD: AVG 0.326572 MAX 0.343899 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57422 LDB: =============== DONE WITH MIGRATION ================ 57422 Info: useSync: 1 useProxySync: 0 PRESSURE: 44878000 -317.002 -100.96 5.99229 -100.96 -266.152 -30.6357 5.99229 -30.6357 -107.006 GPRESSURE: 44878000 -258.534 -0.222062 1.46194 -242.062 -175.263 -150.945 42.1137 143.9 -179.662 PRESSAVG: 44878000 -55.7916 -72.1693 5.75971 -72.1693 23.0609 -17.3576 5.75971 -17.3576 6.69398 GPRESSAVG: 44878000 -55.9792 -71.9476 4.25356 -70.1758 23.9293 -17.7145 4.64991 -17.1139 5.92375 TIMING: 44878000 CPU: 57422, 0.00920117/step Wall: 57422, 0.00920117/step, 13.0912 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44878000 1909.2759 10455.0873 6911.0744 92.4298 -81457.8173 676.9976 0.0000 0.0000 24503.7583 -36909.1940 311.3969 -61412.9524 -36728.3624 311.6201 -230.0532 -204.4862 350537.5039 -8.6789 -8.7087 PRESSURE: 44878500 -19.6228 4.84334 -94.2429 4.84334 104.338 -207.445 -94.2429 -207.445 -150.249 GPRESSURE: 44878500 137.946 -77.0007 -180.117 -105.626 72.8315 -163.503 -178.167 -205.92 -173.545 PRESSAVG: 44878500 -24.9113 -25.7413 -80.1135 -25.7413 12.5176 0.41962 -80.1135 0.41962 0.814855 GPRESSAVG: 44878500 -22.9684 -26.8659 -78.9776 -26.6274 11.3871 0.882977 -76.725 2.39457 0.131198 TIMING: 44878500 CPU: 57426.6, 0.00924632/step Wall: 57426.6, 0.00924632/step, 13.1542 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44878500 1990.8880 10496.1417 6893.7832 87.5863 -81454.2119 600.7846 0.0000 0.0000 24342.9414 -37042.0868 309.3533 -61385.0282 -36872.8379 311.2582 -21.8446 12.4111 350130.0271 -3.8596 -3.8167 PRESSURE: 44879000 66.4653 -522.462 -372.799 -522.462 -68.3146 -13.6292 -372.799 -13.6292 190.567 GPRESSURE: 44879000 17.6061 -392.344 -346.707 -460.69 210.117 -51.9022 -255.414 -9.42636 40.998 PRESSAVG: 44879000 -1.59571 -80.1017 -39.8128 -80.1017 9.4412 9.41897 -39.8128 9.41897 7.64164 GPRESSAVG: 44879000 -4.09622 -82.5219 -39.2781 -81.1649 9.41602 8.0047 -41.3472 10.3678 8.67214 TIMING: 44879000 CPU: 57431.2, 0.0092105/step Wall: 57431.2, 0.0092105/step, 13.1019 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44879000 1873.8659 10310.5498 6924.0346 103.1269 -81524.5908 615.6702 0.0000 0.0000 24466.7037 -37230.6395 310.9261 -61697.3432 -37050.1727 309.9103 62.9058 89.5735 348873.6486 5.1624 4.6640 LDB: ============= START OF LOAD BALANCING ============== 57436.4 LDB: ============== END OF LOAD BALANCING =============== 57436.4 LDB: =============== DONE WITH MIGRATION ================ 57436.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57436.8 LDB: Largest compute 3083 load 0.044285 is 13.5% of average load 0.329144 LDB: Average compute 0.011262 is 3.4% of average load 0.329144 LDB: TIME 57436.8 LOAD: AVG 0.329144 MAX 0.349801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57436.8 LOAD: AVG 0.329144 MAX 0.349801 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57436.8 LOAD: AVG 0.329144 MAX 0.346954 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57436.8 LDB: =============== DONE WITH MIGRATION ================ 57436.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44879500 243.766 114.735 -1.20708 114.735 648.354 -36.404 -1.20708 -36.404 201.847 GPRESSURE: 44879500 331.316 42.0674 3.7741 326.057 516.697 -205.037 37.9082 63.4772 300.075 PRESSAVG: 44879500 -33.7848 -38.9844 27.4839 -38.9844 53.278 -18.9488 27.4839 -18.9488 0.483647 GPRESSAVG: 44879500 -32.6874 -39.8628 28.763 -36.3217 54.4572 -20.4204 24.7026 -18.784 -1.26521 TIMING: 44879500 CPU: 57435.8, 0.00924308/step Wall: 57435.8, 0.00924308/step, 13.147 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44879500 1918.5504 10268.5614 6912.8170 98.5035 -81435.2072 715.6948 0.0000 0.0000 24426.3955 -37094.6846 310.4138 -61521.0801 -36915.6778 310.3850 364.6556 382.6961 350485.6198 6.6590 6.8349 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 438.597 120.732 -162.713 120.732 -18.4873 273.098 -162.713 273.098 55.1612 GPRESSURE: 44880000 462.329 63.3809 -233.443 113.645 16.8706 177.285 -175.059 264.652 4.09274 PRESSAVG: 44880000 -109.075 -78.9851 -14.73 -78.9851 63.8523 -12.038 -14.73 -12.038 31.3626 GPRESSAVG: 44880000 -108.875 -77.8983 -14.1634 -78.8348 62.1471 -10.8234 -15.844 -12.1165 30.6807 TIMING: 44880000 CPU: 57440.5, 0.0092796/step Wall: 57440.5, 0.0092796/step, 13.1977 hours remaining, 3914.058594 MB of memory 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 1919.9418 10470.0313 6869.1264 102.4737 -81456.5510 518.9838 0.0000 0.0000 24466.1014 -37109.8926 310.9184 -61575.9940 -36925.9213 309.6644 158.4237 161.0975 349525.2231 -4.6201 -5.3490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44880000 PRESSURE: 44880500 230.569 -121.81 199.293 -121.81 -364.462 -66.246 199.293 -66.246 331.482 GPRESSURE: 44880500 216.994 20.6225 45.4066 -177.353 -205.076 15.2628 171.901 -131.948 303.324 PRESSAVG: 44880500 61.1606 1.22381 -45.2551 1.22381 24.0752 -41.4482 -45.2551 -41.4482 -6.06782 GPRESSAVG: 44880500 61.0113 1.66758 -44.9756 -0.122049 26.519 -42.6605 -46.3849 -41.9615 -6.36715 TIMING: 44880500 CPU: 57445.1, 0.00923531/step Wall: 57445.1, 0.00923531/step, 13.1334 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44880500 1962.5466 10404.8648 6914.7273 88.7012 -81672.5735 850.8263 0.0000 0.0000 24386.0612 -37064.8461 309.9012 -61450.9072 -36877.9547 311.0317 65.8630 105.0805 350069.2255 26.3893 27.0544 LDB: ============= START OF LOAD BALANCING ============== 57451.2 LDB: ============== END OF LOAD BALANCING =============== 57451.2 LDB: =============== DONE WITH MIGRATION ================ 57451.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57451.6 LDB: Largest compute 454 load 0.043667 is 13.3% of average load 0.327373 LDB: Average compute 0.011214 is 3.4% of average load 0.327373 LDB: TIME 57451.6 LOAD: AVG 0.327373 MAX 0.350415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57451.6 LOAD: AVG 0.327373 MAX 0.350415 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57451.6 LOAD: AVG 0.327373 MAX 0.345029 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57451.6 LDB: =============== DONE WITH MIGRATION ================ 57451.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44881000 18.847 -301.818 -162.156 -301.818 -130.897 -9.03434 -162.156 -9.03434 356.977 GPRESSURE: 44881000 159.573 -417.867 -26.0269 -162.869 1.75984 -26.2189 -43.6606 -24.9066 234.805 PRESSAVG: 44881000 18.2034 -39.5199 -5.17726 -39.5199 9.09458 59.3082 -5.17726 59.3082 5.20646 GPRESSAVG: 44881000 19.0597 -41.0433 -4.67069 -38.7854 8.41075 59.447 -4.97823 60.5546 7.24006 TIMING: 44881000 CPU: 57449.7, 0.00923436/step Wall: 57449.7, 0.00923436/step, 13.1307 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44881000 1925.3153 10456.6487 6868.7871 90.7255 -81683.7807 716.3675 0.0000 0.0000 24364.1989 -37261.7376 309.6234 -61625.9366 -37090.5553 310.8851 81.6423 132.0460 350287.8310 10.8348 11.5702 PRESSURE: 44881500 -802.44 181.935 52.2046 181.935 -857.111 228.522 52.2046 228.522 -639.31 GPRESSURE: 44881500 -730.355 246.765 154.479 177.412 -719.295 361.893 -114.634 60.5104 -797.024 PRESSAVG: 44881500 30.0883 -37.9841 -7.46717 -37.9841 -29.7881 4.67764 -7.46717 4.67764 2.55487 GPRESSAVG: 44881500 30.0928 -36.5481 -8.09677 -36.9011 -29.1048 5.3334 -6.75364 4.66822 3.30886 TIMING: 44881500 CPU: 57454.3, 0.00918991/step Wall: 57454.3, 0.00918991/step, 13.0663 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44881500 1915.9453 10480.5119 6851.6503 95.2223 -81350.2012 505.8668 0.0000 0.0000 24321.5998 -37179.4049 309.0821 -61501.0047 -36998.5307 309.7672 -766.2870 -748.8913 350971.3345 0.9517 1.4323 PRESSURE: 44882000 475.782 -38.5528 17.7029 -38.5528 145.757 -435.692 17.7029 -435.692 361.448 GPRESSURE: 44882000 598.101 -244.398 -26.1581 -64.9716 275.231 -408.853 154.229 -201.496 214.099 PRESSAVG: 44882000 -7.47714 -59.7265 -33.3419 -59.7265 19.6158 -68.1618 -33.3419 -68.1618 -39.4073 GPRESSAVG: 44882000 -6.62537 -60.0636 -32.839 -59.2749 19.7693 -66.7894 -33.7871 -68.263 -40.8143 TIMING: 44882000 CPU: 57458.9, 0.00917495/step Wall: 57458.9, 0.00917495/step, 13.0437 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44882000 1905.3407 10348.3565 6874.2584 93.6469 -81824.0973 890.8203 0.0000 0.0000 24682.6247 -37029.0497 313.6700 -61711.6745 -36846.4050 310.7833 327.6625 362.4770 349663.9066 -9.0896 -9.2235 PRESSURE: 44882500 155.285 -150.656 -179.319 -150.656 79.2785 -146.936 -179.319 -146.936 138.325 GPRESSURE: 44882500 136.909 -220.546 -213.793 -169.48 102.508 11.0363 -248.659 18.7802 182.685 PRESSAVG: 44882500 8.67265 -8.70394 -67.2132 -8.70394 -3.23936 -18.6879 -67.2132 -18.6879 14.2547 GPRESSAVG: 44882500 9.29296 -11.1977 -67.7427 -8.88557 -1.96267 -17.8008 -66.6892 -19.7171 15.1745 TIMING: 44882500 CPU: 57463.5, 0.00920401/step Wall: 57463.5, 0.00920401/step, 13.0838 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44882500 1968.8573 10415.0821 6876.6367 94.6523 -81346.9368 660.4180 0.0000 0.0000 24546.5549 -36784.7356 311.9408 -61331.2905 -36607.4401 310.7435 124.2963 140.7008 350457.6262 6.5627 7.5016 LDB: ============= START OF LOAD BALANCING ============== 57465.9 LDB: ============== END OF LOAD BALANCING =============== 57465.9 LDB: =============== DONE WITH MIGRATION ================ 57465.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57466.3 LDB: Largest compute 454 load 0.044976 is 13.7% of average load 0.328074 LDB: Average compute 0.011230 is 3.4% of average load 0.328074 LDB: TIME 57466.3 LOAD: AVG 0.328074 MAX 0.353026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57466.3 LOAD: AVG 0.328074 MAX 0.353026 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57466.3 LOAD: AVG 0.328074 MAX 0.345908 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57466.3 LDB: =============== DONE WITH MIGRATION ================ 57466.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44883000 -19.0059 -222.46 -148.678 -222.46 190.597 -79.7585 -148.678 -79.7585 12.0631 GPRESSURE: 44883000 -219.333 -228.086 -76.5501 -168.234 334.771 -72.6783 -114.132 -169.48 159.743 PRESSAVG: 44883000 -21.5783 -46.7974 -15.6771 -46.7974 19.6052 -71.8455 -15.6771 -71.8455 -13.1123 GPRESSAVG: 44883000 -20.6778 -46.6736 -16.556 -47.1251 19.1199 -71.383 -17.1453 -71.7637 -12.2701 TIMING: 44883000 CPU: 57468.1, 0.00919988/step Wall: 57468.1, 0.00919988/step, 13.0766 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44883000 1958.6985 10320.2608 6911.7810 108.8091 -81614.2624 1012.6705 0.0000 0.0000 24591.5959 -36710.4466 312.5132 -61302.0425 -36535.5407 312.2485 61.2179 91.7273 350677.8232 -5.0284 -4.6093 PRESSURE: 44883500 -393.631 158.019 387.595 158.019 -114.493 -101.265 387.595 -101.265 -247.156 GPRESSURE: 44883500 -284.757 14.7436 426.887 92.998 -163.929 -192.755 384.383 -141.962 -197.673 PRESSAVG: 44883500 -8.91086 -16.3923 52.1727 -16.3923 -21.7094 -10.7046 52.1727 -10.7046 32.9765 GPRESSAVG: 44883500 -8.40697 -15.3773 53.2338 -14.7173 -20.0774 -11.6871 51.7554 -11.0298 33.0133 TIMING: 44883500 CPU: 57472.7, 0.00917855/step Wall: 57472.7, 0.00917855/step, 13.045 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44883500 1952.5083 10455.7756 6929.4085 85.1836 -81246.9814 563.8384 0.0000 0.0000 24292.9912 -36967.2758 308.7185 -61260.2670 -36791.9183 311.4482 -251.7601 -215.4532 353089.3737 0.7854 1.5097 PRESSURE: 44884000 -246.146 -284.557 -190.953 -284.557 -402.044 -107.508 -190.953 -107.508 146.351 GPRESSURE: 44884000 -264.06 -210.538 -2.70294 -326.267 -342.337 -283.809 -103.974 -9.51969 213.696 PRESSAVG: 44884000 -11.2979 1.50722 36.8987 1.50722 6.32102 -69.1974 36.8988 -69.1974 -0.528283 GPRESSAVG: 44884000 -10.5215 3.57639 36.0578 2.5092 5.74043 -70.1442 37.489 -69.2974 -1.15228 TIMING: 44884000 CPU: 57477.3, 0.00919814/step Wall: 57477.3, 0.00919814/step, 13.0716 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44884000 1933.0982 10453.3081 6820.3535 77.6626 -81744.0687 831.4019 0.0000 0.0000 24441.2387 -37187.0057 310.6024 -61628.2444 -37007.5058 309.7412 -167.2798 -130.9002 351181.8430 -1.8350 -1.9778 LDB: ============= START OF LOAD BALANCING ============== 57480.7 LDB: ============== END OF LOAD BALANCING =============== 57480.7 LDB: =============== DONE WITH MIGRATION ================ 57480.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57481 LDB: Largest compute 1118 load 0.043308 is 13.2% of average load 0.328229 LDB: Average compute 0.011190 is 3.4% of average load 0.328229 LDB: TIME 57481 LOAD: AVG 0.328229 MAX 0.352067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57481 LOAD: AVG 0.328229 MAX 0.352067 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57481 LOAD: AVG 0.328229 MAX 0.345889 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57481 LDB: =============== DONE WITH MIGRATION ================ 57481 Info: useSync: 1 useProxySync: 0 PRESSURE: 44884500 -258.535 128.704 378.795 128.704 128.975 16.2078 378.795 16.2078 -341.413 GPRESSURE: 44884500 -157.216 69.0671 354.694 156.786 61.8003 6.13118 315.13 78.0209 -227.385 PRESSAVG: 44884500 -84.9473 -41.388 37.3467 -41.388 74.9345 -15.7939 37.3467 -15.7939 29.9307 GPRESSAVG: 44884500 -86.5119 -40.2987 36.0214 -41.2634 74.3851 -15.6892 36.256 -15.0933 30.0256 TIMING: 44884500 CPU: 57481.9, 0.00926212/step Wall: 57481.9, 0.00926212/step, 13.1612 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44884500 1977.0571 10386.1602 6877.3210 95.0222 -81501.5294 630.1119 0.0000 0.0000 24558.7734 -36977.0836 312.0961 -61535.8570 -36800.0459 310.2737 -156.9909 -107.6001 350640.5530 6.6393 5.9662 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 -302.375 -56.5488 170.669 -56.5488 217.404 -11.2066 170.669 -11.2066 -447.998 GPRESSURE: 44885000 -157.973 -73.2918 48.4853 11.9328 123.24 -76.6827 128.732 -14.4074 -400.531 PRESSAVG: 44885000 26.2216 25.4869 31.9062 25.4869 56.4061 29.1904 31.9062 29.1904 4.99771 GPRESSAVG: 44885000 26.5547 24.399 32.7176 23.0947 54.9663 30.3097 35.2979 31.3992 4.10992 TIMING: 44885000 CPU: 57486.5, 0.00926302/step Wall: 57486.5, 0.00926302/step, 13.1612 hours remaining, 3914.058594 MB of memory 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 1889.0037 10444.5915 6888.4458 91.3774 -81329.4796 483.9724 0.0000 0.0000 24438.3995 -37093.6892 310.5664 -61532.0887 -36909.7406 310.9798 -177.6564 -145.0878 348652.9788 29.2085 28.5436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44885000 PRESSURE: 44885500 -370.535 289.943 313.493 289.943 110.548 57.3923 313.493 57.3923 -267.003 GPRESSURE: 44885500 -270.829 261.556 185.8 174.796 74.6559 40.8508 327.37 -39.7361 -268.168 PRESSAVG: 44885500 21.903 23.7267 -32.1368 23.7267 -29.3516 23.663 -32.1368 23.663 0.891854 GPRESSAVG: 44885500 23.9608 24.1544 -31.2207 23.9504 -28.147 21.8484 -32.8172 24.1788 -0.321412 TIMING: 44885500 CPU: 57491.2, 0.00927138/step Wall: 57491.2, 0.00927138/step, 13.1718 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44885500 1977.6451 10474.0396 6904.7162 100.8007 -81511.5546 661.5331 0.0000 0.0000 24681.4305 -36711.3894 313.6548 -61392.8199 -36525.2780 311.0013 -175.6636 -154.7801 349374.6979 -2.1856 -1.5025 LDB: ============= START OF LOAD BALANCING ============== 57495.5 LDB: ============== END OF LOAD BALANCING =============== 57495.5 LDB: =============== DONE WITH MIGRATION ================ 57495.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57495.8 LDB: Largest compute 454 load 0.043160 is 13.1% of average load 0.328912 LDB: Average compute 0.011237 is 3.4% of average load 0.328912 LDB: TIME 57495.8 LOAD: AVG 0.328912 MAX 0.350759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57495.8 LOAD: AVG 0.328912 MAX 0.350759 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57495.8 LOAD: AVG 0.328912 MAX 0.346671 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57495.9 LDB: =============== DONE WITH MIGRATION ================ 57495.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44886000 -692.282 -159.121 151.133 -159.121 -532.871 120.527 151.133 120.527 -366.17 GPRESSURE: 44886000 -634.52 -6.01337 36.6871 108.584 -418.022 127.452 25.0094 157.703 -464.007 PRESSAVG: 44886000 36.2148 -7.80006 -6.45526 -7.80006 -0.400756 2.89035 -6.45526 2.89035 -3.86174 GPRESSAVG: 44886000 36.4005 -7.76116 -5.00659 -7.86248 -1.74209 4.09211 -7.7108 -0.594025 -2.36542 TIMING: 44886000 CPU: 57495.8, 0.00923475/step Wall: 57495.8, 0.00923475/step, 13.1185 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44886000 1903.7769 10454.2940 6842.3156 101.4760 -81010.7590 286.3990 0.0000 0.0000 24208.0220 -37214.4754 307.6387 -61422.4975 -37035.1379 310.8510 -530.4410 -505.5162 350720.6352 10.6508 10.7643 PRESSURE: 44886500 -404.595 -44.3089 143.637 -44.3089 13.1851 -725.843 143.637 -725.843 5.14316 GPRESSURE: 44886500 -164.197 34.8309 185.651 -84.896 -93.7954 -527.576 113.518 -578.853 -96.6438 PRESSAVG: 44886500 4.70261 -2.93938 -0.0587924 -2.93938 -11.0599 -28.232 -0.0587924 -28.232 5.22543 GPRESSAVG: 44886500 3.87005 -1.49916 -0.862014 -3.57392 -10.5556 -27.8569 -0.661356 -27.5237 4.60086 TIMING: 44886500 CPU: 57500.4, 0.00927768/step Wall: 57500.4, 0.00927768/step, 13.1782 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44886500 1950.2370 10412.2480 6866.5186 85.9820 -81555.1587 720.6021 0.0000 0.0000 24254.8956 -37264.6754 308.2344 -61519.5710 -37091.1618 309.3912 -128.7555 -118.2122 350167.0928 -0.3773 -0.6949 PRESSURE: 44887000 -392.287 -69.9776 -164.16 -69.9776 136.752 55.294 -164.16 55.294 528.85 GPRESSURE: 44887000 -384.059 -10.7423 -71.5724 36.6446 371.183 190.537 -208.515 26.232 269.286 PRESSAVG: 44887000 -39.7751 -33.742 13.0616 -33.742 -5.88769 -17.634 13.0616 -17.634 9.58672 GPRESSAVG: 44887000 -40.2834 -33.8011 11.1257 -31.9559 -5.11635 -18.3865 13.8745 -19.2967 9.17118 TIMING: 44887000 CPU: 57505, 0.00922063/step Wall: 57505, 0.00922063/step, 13.0959 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44887000 1847.0371 10550.2025 6896.5868 91.2857 -81406.0449 611.1964 0.0000 0.0000 24470.7408 -36938.9956 310.9774 -61409.7364 -36764.9092 310.3090 91.1051 85.4698 349062.1204 -12.0254 -12.0762 LDB: ============= START OF LOAD BALANCING ============== 57510.3 LDB: ============== END OF LOAD BALANCING =============== 57510.3 LDB: =============== DONE WITH MIGRATION ================ 57510.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57510.6 LDB: Largest compute 3083 load 0.041874 is 12.7% of average load 0.328637 LDB: Average compute 0.011237 is 3.4% of average load 0.328637 LDB: TIME 57510.6 LOAD: AVG 0.328637 MAX 0.357522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57510.6 LOAD: AVG 0.328637 MAX 0.357522 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57510.6 LOAD: AVG 0.328637 MAX 0.346383 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57510.6 LDB: =============== DONE WITH MIGRATION ================ 57510.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44887500 -82.7841 26.7333 -205.944 26.7333 57.05 -76.4829 -205.944 -76.4829 -356.389 GPRESSURE: 44887500 -139.798 -133.547 -140.568 -113.875 17.2784 103.814 -193.306 -14.6937 -274.186 PRESSAVG: 44887500 38.3887 25.5551 93.817 25.5551 -3.88456 13.0541 93.817 13.0541 25.54 GPRESSAVG: 44887500 38.3376 24.5763 94.1872 22.5698 -4.38495 12.2437 94.0153 14.4483 22.9611 TIMING: 44887500 CPU: 57509.7, 0.00924358/step Wall: 57509.7, 0.00924359/step, 13.1272 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44887500 1916.7856 10544.6922 6816.9761 94.9438 -81443.3469 637.9855 0.0000 0.0000 24249.1656 -37182.7981 308.1616 -61431.9636 -37012.4703 309.7067 -127.3745 -132.2353 349769.6697 20.0147 18.9713 PRESSURE: 44888000 -420.096 -244.905 182.645 -244.905 -92.3913 214.625 182.645 214.625 -545.984 GPRESSURE: 44888000 -365.577 -282.746 137.218 -253.081 -212.547 -5.54663 56.7904 15.193 -487.193 PRESSAVG: 44888000 -35.8248 -18.1946 -26.1322 -18.1946 -70.6703 25.3644 -26.1322 25.3644 -6.66221 GPRESSAVG: 44888000 -34.7093 -20.2792 -26.4742 -16.927 -69.3124 25.9815 -25.7252 26.2179 -7.8418 TIMING: 44888000 CPU: 57514.3, 0.00926899/step Wall: 57514.3, 0.00926899/step, 13.162 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44888000 1868.3537 10459.9293 6803.1817 89.9927 -81362.6193 577.9542 0.0000 0.0000 24410.9001 -37152.3075 310.2169 -61563.2076 -36970.3104 309.7311 -352.8238 -355.1055 349518.9264 -37.7191 -37.2878 PRESSURE: 44888500 -214.159 3.03247 -76.1559 3.03247 -235.912 32.0906 -76.1559 32.0906 419.028 GPRESSURE: 44888500 -77.7987 -19.1675 -27.8537 -16.1137 -140.544 -80.4964 -5.57462 240.742 274.644 PRESSAVG: 44888500 -37.2871 20.6062 -0.0902219 20.6062 21.3618 23.3705 -0.0902219 23.3705 6.27585 GPRESSAVG: 44888500 -37.4039 20.2769 0.366611 21.0709 21.834 22.6721 0.68129 25.4773 5.71052 TIMING: 44888500 CPU: 57518.9, 0.00924892/step Wall: 57518.9, 0.00924892/step, 13.1322 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44888500 1899.0205 10430.5164 6825.8977 92.1347 -81413.6604 517.0164 0.0000 0.0000 24645.9551 -37003.1196 313.2040 -61649.0747 -36827.4646 310.8004 -10.3480 18.7673 349225.3161 -3.2165 -3.2865 LDB: ============= START OF LOAD BALANCING ============== 57525.1 LDB: ============== END OF LOAD BALANCING =============== 57525.1 LDB: =============== DONE WITH MIGRATION ================ 57525.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57525.5 LDB: Largest compute 3083 load 0.044070 is 13.4% of average load 0.328394 LDB: Average compute 0.011218 is 3.4% of average load 0.328394 LDB: TIME 57525.5 LOAD: AVG 0.328394 MAX 0.360025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57525.5 LOAD: AVG 0.328394 MAX 0.360025 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57525.5 LOAD: AVG 0.328394 MAX 0.345821 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57525.5 LDB: =============== DONE WITH MIGRATION ================ 57525.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44889000 -286.203 -302.047 111.807 -302.047 14.999 50.9099 111.807 50.9099 -227.3 GPRESSURE: 44889000 -163.818 -228.387 91.0851 -227.455 -109.942 -43.9507 110.332 -43.4373 -74.8253 PRESSAVG: 44889000 -3.73384 -1.77147 20.3646 -1.77147 25.5368 24.8699 20.3646 24.8699 17.0405 GPRESSAVG: 44889000 -6.03979 0.667633 17.9735 -1.16333 25.2642 25.5514 19.3134 21.8979 16.7878 TIMING: 44889000 CPU: 57523.6, 0.00928124/step Wall: 57523.6, 0.00928124/step, 13.1768 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44889000 1960.1203 10460.8181 6816.9935 99.3057 -81357.9316 688.6035 0.0000 0.0000 24572.6935 -36759.3970 312.2730 -61332.0905 -36586.6685 311.7540 -166.1679 -116.1949 350024.7262 12.9478 12.0041 PRESSURE: 44889500 -150.544 15.8909 -179.447 15.8909 -184.209 68.1575 -179.447 68.1575 -545.518 GPRESSURE: 44889500 -211.341 -125.344 -225.847 8.50682 -112.882 156.628 43.5532 159.66 -542.857 PRESSAVG: 44889500 14.6262 -34.7446 -27.5473 -34.7446 3.54706 20.1218 -27.5473 20.1218 13.4392 GPRESSAVG: 44889500 15.2748 -35.1597 -24.1248 -35.7889 4.73113 19.3016 -26.6727 21.6872 11.8409 TIMING: 44889500 CPU: 57528.2, 0.0092721/step Wall: 57528.2, 0.0092721/step, 13.1625 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44889500 1954.4018 10420.6915 6883.4663 100.9338 -81195.7068 553.9148 0.0000 0.0000 24345.4362 -36936.8624 309.3850 -61282.2986 -36767.2030 311.5997 -293.4237 -289.0268 350572.8988 10.5375 10.6156 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 151.387 303.223 -108.663 303.223 360.511 -278.842 -108.663 -278.842 647.546 GPRESSURE: 44890000 219.525 284.6 -76.6224 137.219 392.86 -213.067 -510.378 -218.292 642.859 PRESSAVG: 44890000 -16.1441 34.2742 -42.4351 34.2742 10.255 29.4095 -42.4351 29.4095 -8.04903 GPRESSAVG: 44890000 -15.2816 34.9967 -43.4825 32.3924 11.3902 29.242 -41.1476 29.4017 -7.39922 TIMING: 44890000 CPU: 57532.8, 0.00926125/step Wall: 57532.8, 0.00926125/step, 13.1458 hours remaining, 3914.058594 MB of memory 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 1867.5002 10460.1336 6894.3957 86.9984 -81115.3120 673.9057 0.0000 0.0000 24188.7558 -36943.6226 307.3939 -61132.3784 -36777.2806 310.3830 386.4811 418.4147 351763.3896 -4.6460 -3.7635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44890000 PRESSURE: 44890500 -188.577 239.816 -36.0689 239.816 487.14 -47.0585 -36.0689 -47.0585 97.3507 GPRESSURE: 44890500 -90.9473 23.145 143.34 314.602 287.221 34.099 -35.4754 -223.105 171.139 PRESSAVG: 44890500 -10.9874 4.32886 18.0981 4.32886 14.8409 -44.8611 18.0981 -44.8611 -10.5285 GPRESSAVG: 44890500 -11.9221 5.0936 15.534 3.28315 13.4203 -46.0997 18.9249 -44.6081 -10.6244 TIMING: 44890500 CPU: 57537.6, 0.00947248/step Wall: 57537.6, 0.00947247/step, 13.4443 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44890500 1925.3803 10503.1176 6882.0373 97.7010 -81337.0696 655.9949 0.0000 0.0000 24388.0845 -36884.7540 309.9270 -61272.8386 -36712.2607 311.5275 131.9714 122.4711 350986.7930 -2.2250 -3.0421 LDB: ============= START OF LOAD BALANCING ============== 57540 LDB: ============== END OF LOAD BALANCING =============== 57540 LDB: =============== DONE WITH MIGRATION ================ 57540 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57540.4 LDB: Largest compute 454 load 0.043650 is 13.3% of average load 0.328255 LDB: Average compute 0.011189 is 3.4% of average load 0.328255 LDB: TIME 57540.4 LOAD: AVG 0.328255 MAX 0.355763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57540.4 LOAD: AVG 0.328255 MAX 0.355763 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57540.4 LOAD: AVG 0.328255 MAX 0.346043 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57540.4 LDB: =============== DONE WITH MIGRATION ================ 57540.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44891000 309.559 -257.769 -97.2822 -257.769 -524.169 189.193 -97.2822 189.193 -1.85945 GPRESSURE: 44891000 281.68 -440.219 67.6342 -200.339 -467.122 230.772 -243.447 4.55858 -59.2875 PRESSAVG: 44891000 -25.81 -27.7914 76.694 -27.7914 17.0695 -14.5903 76.694 -14.5903 45.8325 GPRESSAVG: 44891000 -24.7582 -30.1711 79.3269 -28.3599 16.9736 -14.1878 78.2272 -12.51 44.9946 TIMING: 44891000 CPU: 57542.2, 0.00924737/step Wall: 57542.2, 0.00924737/step, 13.1236 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44891000 1881.6481 10412.6589 6827.9988 97.3852 -81466.9996 724.0059 0.0000 0.0000 24413.1142 -37110.1886 310.2450 -61523.3028 -36927.0126 310.3883 -72.1566 -81.5764 351407.6796 12.3640 12.4033 PRESSURE: 44891500 -247.567 -211.977 15.6359 -211.977 79.7056 -386.668 15.6359 -386.668 -49.0925 GPRESSURE: 44891500 -207.53 -247.512 51.0918 -197.065 87.899 -320.626 -23.9252 -205.407 -117.088 PRESSAVG: 44891500 -17.2217 -56.7114 35.458 -56.7114 -12.7837 -46.9219 35.458 -46.9219 0.0271309 GPRESSAVG: 44891500 -16.6839 -56.5327 35.9535 -57.1837 -14.8046 -44.8276 35.0301 -47.0541 -1.36471 TIMING: 44891500 CPU: 57546.8, 0.009221/step Wall: 57546.8, 0.009221/step, 13.0849 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44891500 1903.2681 10555.0561 6851.5700 82.8032 -81485.1095 619.3795 0.0000 0.0000 24300.8991 -37172.1335 308.8190 -61473.0326 -37000.3680 310.1999 -72.3180 -78.9062 351729.8436 -9.9927 -10.9511 PRESSURE: 44892000 -545.554 -71.3285 -141.035 -71.3285 329.291 293.832 -141.035 293.832 -370.358 GPRESSURE: 44892000 -369.745 -182.099 -303.339 -117.965 286.327 172.841 -41.3606 -2.38009 -419.926 PRESSAVG: 44892000 -39.5585 1.61918 -15.2918 1.61918 11.308 -45.412 -15.2918 -45.412 1.28988 GPRESSAVG: 44892000 -40.0787 -0.136378 -17.234 2.5275 12.0417 -46.5695 -16.9632 -46.7518 2.31613 TIMING: 44892000 CPU: 57551.4, 0.00927198/step Wall: 57551.4, 0.00927198/step, 13.1559 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44892000 1908.8354 10573.8406 6855.5397 93.1849 -81528.1369 573.6447 0.0000 0.0000 24425.2349 -37097.8566 310.3991 -61523.0915 -36924.1442 310.8160 -195.5401 -167.7810 351219.4898 -8.9869 -8.5736 LDB: ============= START OF LOAD BALANCING ============== 57554.8 LDB: ============== END OF LOAD BALANCING =============== 57554.8 LDB: =============== DONE WITH MIGRATION ================ 57554.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57555.2 LDB: Largest compute 732 load 0.042269 is 12.9% of average load 0.327083 LDB: Average compute 0.011222 is 3.4% of average load 0.327083 LDB: TIME 57555.2 LOAD: AVG 0.327083 MAX 0.356143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57555.2 LOAD: AVG 0.327083 MAX 0.356143 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57555.2 LOAD: AVG 0.327083 MAX 0.344803 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57555.2 LDB: =============== DONE WITH MIGRATION ================ 57555.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44892500 -282.067 -163.687 63.0417 -163.687 25.9422 -155.441 63.0417 -155.441 359.713 GPRESSURE: 44892500 -251.768 -334.028 31.9022 -14.4596 -18.7193 -179.682 208.855 -128.363 433.341 PRESSAVG: 44892500 19.1936 -9.48767 -48.4537 -9.48767 -27.4257 -31.7651 -48.4537 -31.7651 30.1312 GPRESSAVG: 44892500 20.4211 -8.92633 -49.1022 -9.65076 -26.9797 -30.3561 -49.2311 -32.8515 30.3205 TIMING: 44892500 CPU: 57556.1, 0.00925477/step Wall: 57556.1, 0.00925477/step, 13.1302 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44892500 1931.8834 10399.8314 6863.2225 97.8098 -81555.5166 679.5439 0.0000 0.0000 24469.7606 -37113.4650 310.9649 -61583.2256 -36941.6272 310.6831 34.5297 54.2845 349909.7033 7.2997 7.9206 PRESSURE: 44893000 19.5811 -70.3031 -265.687 -70.3031 -671.476 -135.117 -265.687 -135.117 356.341 GPRESSURE: 44893000 -4.66537 127.627 -221.174 -159.219 -550.236 -129.22 -412.903 -267.961 385.279 PRESSAVG: 44893000 45.5867 75.6331 -0.823673 75.6331 -53.6089 20.9302 -0.823673 20.9302 22.1199 GPRESSAVG: 44893000 46.3386 78.6479 -1.44244 74.7976 -54.1431 20.6401 -0.28658 22.1021 21.9715 TIMING: 44893000 CPU: 57560.7, 0.00934268/step Wall: 57560.7, 0.00934268/step, 13.2536 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44893000 1868.0207 10409.9920 6901.4298 84.6154 -81521.9198 618.0416 0.0000 0.0000 24463.6750 -37176.1453 310.8876 -61639.8203 -37004.0689 310.4066 -98.5182 -56.5409 349763.2331 4.6992 4.7223 PRESSURE: 44893500 -340.706 54.9358 -174.545 54.9358 -305.765 292.734 -174.545 292.734 -375.488 GPRESSURE: 44893500 -206.231 216.857 -244.946 -108.253 -373.153 264.719 -159.397 365.273 -433.168 PRESSAVG: 44893500 3.8175 -3.54429 -45.9141 -3.54429 21.1216 -3.03348 -45.9141 -3.03348 -27.3135 GPRESSAVG: 44893500 3.4301 -7.40953 -47.012 -2.42745 20.9661 -4.96418 -47.9326 -3.85241 -28.0191 TIMING: 44893500 CPU: 57565.4, 0.00934091/step Wall: 57565.4, 0.00934091/step, 13.2498 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44893500 1946.8158 10516.2528 6864.1817 91.7620 -81741.0247 683.4793 0.0000 0.0000 24401.7526 -37236.7805 310.1006 -61638.5332 -37058.4975 309.7690 -340.6529 -337.5172 350226.5743 -0.7915 -1.2076 LDB: ============= START OF LOAD BALANCING ============== 57569.7 LDB: ============== END OF LOAD BALANCING =============== 57569.7 LDB: =============== DONE WITH MIGRATION ================ 57569.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57570.1 LDB: Largest compute 1338 load 0.042878 is 13.0% of average load 0.329610 LDB: Average compute 0.011249 is 3.4% of average load 0.329610 LDB: TIME 57570.1 LOAD: AVG 0.32961 MAX 0.359331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57570.1 LOAD: AVG 0.32961 MAX 0.359331 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57570.1 LOAD: AVG 0.32961 MAX 0.347325 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57570.1 LDB: =============== DONE WITH MIGRATION ================ 57570.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44894000 167.515 83.3337 -45.0107 83.3337 120.08 -43.9952 -45.0107 -43.9952 -307.927 GPRESSURE: 44894000 130.428 124.597 -1.46599 204.185 143.238 -53.7634 -252.562 -3.67126 -237.811 PRESSAVG: 44894000 -26.5254 -30.5586 26.0981 -30.5586 -18.1697 32.7638 26.0981 32.7638 2.47963 GPRESSAVG: 44894000 -27.5748 -29.6712 26.5721 -31.3974 -18.4208 32.3647 26.6484 31.8016 2.06639 TIMING: 44894000 CPU: 57570, 0.00926612/step Wall: 57570, 0.00926613/step, 13.1425 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44894000 1942.2926 10416.9969 6872.8248 97.6398 -81369.3123 562.1229 0.0000 0.0000 24281.0727 -37196.3627 308.5670 -61477.4353 -37025.4984 309.5606 -6.7774 11.9516 348504.7702 -14.0718 -14.6431 PRESSURE: 44894500 91.7268 -32.1976 -132.406 -32.1976 58.3577 132.251 -132.406 132.251 -397.87 GPRESSURE: 44894500 91.0541 -6.97448 -170.994 2.28088 63.7033 17.7385 -85.491 40.9513 -309.514 PRESSAVG: 44894500 -80.2027 -37.9531 63.2004 -37.9531 72.7399 15.6438 63.2004 15.6438 6.56813 GPRESSAVG: 44894500 -79.7363 -37.473 61.4437 -37.9829 70.9304 17.0824 63.1828 14.0494 6.30549 TIMING: 44894500 CPU: 57574.6, 0.00922711/step Wall: 57574.6, 0.00922711/step, 13.0858 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44894500 1893.5437 10531.0335 6941.2072 103.7953 -81345.8801 571.9338 0.0000 0.0000 24393.4445 -36910.9220 309.9951 -61304.3665 -36743.3671 310.1699 -82.5952 -51.5855 348523.9871 -0.2982 -0.8335 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 162.976 66.9138 60.6066 66.9138 46.5436 225.352 60.6066 225.352 -378.515 GPRESSURE: 44895000 178.753 92.4639 7.4267 35.3493 -39.0876 93.9381 -45.2845 149.315 -217.68 PRESSAVG: 44895000 -24.7704 -18.8953 -33.5066 -18.8953 -35.2915 -26.73 -33.5066 -26.73 4.15867 GPRESSAVG: 44895000 -25.1783 -17.9508 -30.7866 -18.5857 -33.5185 -27.7563 -34.8007 -25.7646 3.6855 TIMING: 44895000 CPU: 57579.3, 0.00925059/step Wall: 57579.3, 0.0092506/step, 13.1179 hours remaining, 3914.058594 MB of memory 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 1857.3008 10459.4768 6923.7767 82.4046 -81156.6970 529.5095 0.0000 0.0000 24383.3826 -36920.8461 309.8672 -61304.2287 -36737.8807 310.6811 -56.3321 -26.0048 349782.4194 -18.6344 -18.3371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44895000 LDB: ============= START OF LOAD BALANCING ============== 57584.5 LDB: ============== END OF LOAD BALANCING =============== 57584.5 LDB: =============== DONE WITH MIGRATION ================ 57584.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57584.9 LDB: Largest compute 1040 load 0.043527 is 13.2% of average load 0.328572 LDB: Average compute 0.011217 is 3.4% of average load 0.328572 LDB: TIME 57584.9 LOAD: AVG 0.328572 MAX 0.351588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57584.9 LOAD: AVG 0.328572 MAX 0.351588 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57584.9 LOAD: AVG 0.328572 MAX 0.346156 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57584.9 LDB: =============== DONE WITH MIGRATION ================ 57584.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44895500 -160.808 -54.1081 -396.264 -54.1081 -379.632 61.2021 -396.264 61.2021 389.373 GPRESSURE: 44895500 -261.46 -7.91785 -289.711 -133.91 -283.223 212.893 -310.832 210.482 397.438 PRESSAVG: 44895500 62.6879 -23.2903 15.8695 -23.2903 -18.4645 24.404 15.8695 24.404 1.64796 GPRESSAVG: 44895500 63.9541 -26.0337 15.1018 -23.2337 -19.4559 24.452 16.0462 23.7921 0.738554 TIMING: 44895500 CPU: 57583.9, 0.00928399/step Wall: 57583.9, 0.00928399/step, 13.1639 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44895500 1879.9109 10469.6104 6874.0165 99.1445 -81393.0384 544.0383 0.0000 0.0000 24431.0768 -37095.2410 310.4733 -61526.3179 -36913.5707 310.0324 -50.3559 -49.0820 349836.3088 15.2904 15.0789 PRESSURE: 44896000 -47.9841 -32.5845 349.535 -32.5845 203.031 -225.381 349.535 -225.381 -14.7158 GPRESSURE: 44896000 14.532 -83.9317 357.9 -4.61209 116.04 -87.5079 136.74 -250.409 49.0033 PRESSAVG: 44896000 13.9109 34.0491 -13.6253 34.0491 -39.9225 -2.26005 -13.6253 -2.26005 -1.1096 GPRESSAVG: 44896000 13.7405 35.1883 -14.2353 34.2775 -37.4617 -2.86617 -11.6729 -2.85713 -1.72836 TIMING: 44896000 CPU: 57588.5, 0.00923284/step Wall: 57588.5, 0.00923284/step, 13.0901 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44896000 1917.2059 10422.4466 6905.7296 83.1526 -81128.5534 530.5333 0.0000 0.0000 24407.6256 -36861.8599 310.1753 -61269.4855 -36684.9563 310.9723 46.7771 59.8585 350949.0817 -9.0404 -8.4832 PRESSURE: 44896500 -360.225 2.98089 -54.1139 2.98089 -659.58 -300.294 -54.1139 -300.294 161.497 GPRESSURE: 44896500 -414.984 117.605 80.3346 162.107 -485.791 -297.723 -20.0056 -289.548 162.26 PRESSAVG: 44896500 -52.0616 1.62503 9.34726 1.62503 -29.7094 -54.0399 9.34726 -54.0399 21.3396 GPRESSAVG: 44896500 -52.036 1.97684 9.95509 1.68815 -29.8792 -55.2582 9.73669 -52.9844 21.7537 TIMING: 44896500 CPU: 57593.1, 0.0092191/step Wall: 57593.1, 0.0092191/step, 13.0693 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44896500 1895.6393 10510.8893 6875.7943 82.7459 -81375.9468 533.8510 0.0000 0.0000 24479.5034 -36997.5237 311.0887 -61477.0270 -36825.4893 310.4951 -286.1028 -246.1718 349301.5910 -20.1438 -20.0538 LDB: ============= START OF LOAD BALANCING ============== 57599.3 LDB: ============== END OF LOAD BALANCING =============== 57599.3 LDB: =============== DONE WITH MIGRATION ================ 57599.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57599.7 LDB: Largest compute 1040 load 0.043828 is 13.3% of average load 0.328504 LDB: Average compute 0.011240 is 3.4% of average load 0.328504 LDB: TIME 57599.7 LOAD: AVG 0.328504 MAX 0.365769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57599.7 LOAD: AVG 0.328504 MAX 0.365769 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57599.7 LOAD: AVG 0.328504 MAX 0.346333 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57599.7 LDB: =============== DONE WITH MIGRATION ================ 57599.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44897000 293.364 380.778 84.3859 380.778 682.946 150.929 84.3859 150.929 412.955 GPRESSURE: 44897000 299.077 406.063 172.466 470.957 713.062 166.422 -17.1996 216.44 425.224 PRESSAVG: 44897000 -55.9935 -6.61776 -16.8876 -6.61776 27.7883 16.5887 -16.8876 16.5887 18.4968 GPRESSAVG: 44897000 -55.6624 -7.47786 -15.5466 -3.86692 27.8901 15.0042 -17.6889 15.6332 17.9673 TIMING: 44897000 CPU: 57597.8, 0.00932199/step Wall: 57597.8, 0.00932199/step, 13.2139 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44897000 1893.2724 10347.6862 6837.9012 82.0863 -81702.0683 662.4254 0.0000 0.0000 24476.7758 -37401.9208 311.0541 -61878.6967 -37212.3629 309.2948 463.0882 479.1210 349149.4379 -3.2361 -3.2683 PRESSURE: 44897500 37.8554 -116.907 -108.057 -116.907 -127.341 455.032 -108.057 455.032 20.3837 GPRESSURE: 44897500 188.37 58.9578 -252.188 -105.638 -216.544 488.814 -221.53 276.767 31.5844 PRESSAVG: 44897500 -51.1117 -17.7108 6.54315 -17.7108 32.4421 10.6931 6.54315 10.6931 -7.73215 GPRESSAVG: 44897500 -52.1131 -16.7938 5.82805 -17.6355 33.799 12.7815 5.27855 10.9135 -6.49461 TIMING: 44897500 CPU: 57602.4, 0.00928576/step Wall: 57602.4, 0.00928576/step, 13.1613 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44897500 1917.9405 10401.3310 6787.8141 92.8461 -81354.6311 566.8811 0.0000 0.0000 24458.9151 -37128.9032 310.8271 -61587.8183 -36945.0075 309.1160 -23.0339 1.1367 350852.1811 -8.8006 -8.2696 PRESSURE: 44898000 -573.064 -164.515 -349.968 -164.515 -126.165 -171.911 -349.968 -171.911 -579.248 GPRESSURE: 44898000 -425.538 -133.933 -265.526 -231.306 -181.831 -96.3139 -238.107 -209.075 -571.512 PRESSAVG: 44898000 -5.82353 -21.9757 -0.112045 -21.9757 9.1447 10.6097 -0.112045 10.6097 -4.73412 GPRESSAVG: 44898000 -5.59984 -21.3239 -1.29123 -20.1235 8.2234 9.66956 2.24106 11.848 -3.15966 TIMING: 44898000 CPU: 57607.1, 0.00926694/step Wall: 57607.1, 0.00926694/step, 13.1333 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44898000 1934.1641 10551.6152 6888.3171 93.0739 -81049.6125 285.2550 0.0000 0.0000 24385.3479 -36911.8392 309.8922 -61297.1871 -36735.3179 310.7784 -426.1588 -392.9603 350287.3516 -0.4710 -0.1787 PRESSURE: 44898500 95.2525 -223.738 291.758 -223.738 87.8368 32.9307 291.758 32.9307 -322.113 GPRESSURE: 44898500 271.151 -119.291 164.399 -188.157 -64.4294 6.86915 349.294 26.9605 -263.04 PRESSAVG: 44898500 28.4435 -29.3788 26.7744 -29.3788 28.0149 20.5243 26.7744 20.5243 -26.4091 GPRESSAVG: 44898500 28.8095 -29.1528 26.3526 -29.6972 27.4533 21.9379 26.2878 18.2942 -28.5862 TIMING: 44898500 CPU: 57611.7, 0.00931952/step Wall: 57611.7, 0.00931952/step, 13.2065 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44898500 1858.2212 10444.0818 6863.2268 88.3749 -81178.6081 461.1112 0.0000 0.0000 24510.7473 -36952.8448 311.4858 -61463.5921 -36775.3987 311.2688 -46.3412 -18.7727 349544.8130 10.0165 9.2256 LDB: ============= START OF LOAD BALANCING ============== 57614.2 LDB: ============== END OF LOAD BALANCING =============== 57614.2 LDB: =============== DONE WITH MIGRATION ================ 57614.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57614.6 LDB: Largest compute 454 load 0.045841 is 13.9% of average load 0.329181 LDB: Average compute 0.011244 is 3.4% of average load 0.329181 LDB: TIME 57614.6 LOAD: AVG 0.329181 MAX 0.36289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57614.6 LOAD: AVG 0.329181 MAX 0.36289 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57614.6 LOAD: AVG 0.329181 MAX 0.346419 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57614.6 LDB: =============== DONE WITH MIGRATION ================ 57614.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44899000 275.692 -66.4237 51.0266 -66.4237 59.983 379.067 51.0266 379.067 234.802 GPRESSURE: 44899000 212.326 -22.315 84.9636 -281.173 3.35745 517.675 -223.41 397.011 404.396 PRESSAVG: 44899000 -9.79933 -6.6911 6.21292 -6.6911 18.5964 57.8534 6.21292 57.8534 -4.57179 GPRESSAVG: 44899000 -7.5156 -7.02108 5.34385 -7.52236 17.8351 58.4912 4.06861 57.9385 -1.51773 TIMING: 44899000 CPU: 57616.4, 0.00928009/step Wall: 57616.4, 0.00928009/step, 13.1494 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44899000 1932.6499 10370.2040 6861.8832 86.4250 -81548.6702 709.1739 0.0000 0.0000 24479.8518 -37108.4823 311.0931 -61588.3341 -36927.3780 310.8092 190.1591 206.6931 350097.8735 1.4084 2.9339 PRESSURE: 44899500 -522.603 -161.199 -172.777 -161.199 -175.152 -26.6267 -172.777 -26.6267 -554.187 GPRESSURE: 44899500 -582.409 -259.566 -109.114 -308.918 -98.5263 -165.24 -133.93 -116.324 -476.923 PRESSAVG: 44899500 15.1286 -20.6532 22.6205 -20.6532 29.4093 64.3962 22.6205 64.3962 -16.3385 GPRESSAVG: 44899500 14.6666 -21.596 22.2066 -20.3257 28.9613 65.45 23.4589 64.718 -17.5738 TIMING: 44899500 CPU: 57621, 0.00926193/step Wall: 57621, 0.00926193/step, 13.1224 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44899500 1923.2627 10349.1514 6916.6207 95.0352 -81334.6107 464.9605 0.0000 0.0000 24305.2766 -37280.3035 308.8746 -61585.5801 -37095.0334 310.6447 -417.3139 -385.9530 348719.4548 9.3998 8.6847 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 284.529 -104.003 121.906 -104.003 -248.077 -58.6975 121.906 -58.6975 288.896 GPRESSURE: 44900000 253.917 -197.697 -31.6266 -26.8349 -176.58 -91.0295 145.88 -205.02 324.55 PRESSAVG: 44900000 -4.47355 -5.30301 -23.8188 -5.30301 5.2738 21.1989 -23.8188 21.1989 25.8784 GPRESSAVG: 44900000 -4.9737 -6.49501 -22.0969 -7.16708 4.46848 19.2999 -24.0508 21.6711 25.7704 TIMING: 44900000 CPU: 57625.7, 0.00933776/step Wall: 57625.7, 0.00933776/step, 13.2285 hours remaining, 3914.058594 MB of memory 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 1851.0187 10332.7396 6929.8386 79.7376 -81381.9723 575.7589 0.0000 0.0000 24294.7824 -37318.0964 308.7413 -61612.8788 -37145.2868 309.5061 108.4493 133.9625 349216.0479 8.8929 8.4217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44900000 LDB: ============= START OF LOAD BALANCING ============== 57629.1 LDB: ============== END OF LOAD BALANCING =============== 57629.1 LDB: =============== DONE WITH MIGRATION ================ 57629.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57629.4 LDB: Largest compute 3083 load 0.048225 is 14.7% of average load 0.327095 LDB: Average compute 0.011196 is 3.4% of average load 0.327095 LDB: TIME 57629.4 LOAD: AVG 0.327095 MAX 0.352893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57629.4 LOAD: AVG 0.327095 MAX 0.352893 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57629.4 LOAD: AVG 0.327095 MAX 0.344821 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57629.4 LDB: =============== DONE WITH MIGRATION ================ 57629.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44900500 -278.59 174.796 162.278 174.796 -387.495 -10.1304 162.278 -10.1304 440.671 GPRESSURE: 44900500 -216.306 215.945 212.776 -49.0113 -433.104 63.5219 10.1397 64.4481 483.648 PRESSAVG: 44900500 -18.2777 64.7565 25.6322 64.7565 16.69 -16.0985 25.6322 -16.0985 -27.389 GPRESSAVG: 44900500 -18.3552 62.5672 24.1867 65.4587 17.6593 -14.6616 26.0011 -14.7788 -26.3235 TIMING: 44900500 CPU: 57630.3, 0.00926873/step Wall: 57630.3, 0.00926873/step, 13.1294 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44900500 1920.0629 10578.6590 6936.2160 90.5004 -80871.1971 445.9747 0.0000 0.0000 24360.4843 -36539.2999 309.5762 -60899.7842 -36367.3936 310.8087 -75.1379 -55.2543 351938.0068 -9.6589 -9.0065 PRESSURE: 44901000 166.154 -260.233 -33.5667 -260.233 -360.164 274.692 -33.5667 274.692 264.545 GPRESSURE: 44901000 298.82 -191.39 -37.4401 -366.315 -262.59 300.947 -50.9401 258.555 93.5136 PRESSAVG: 44901000 12.713 16.8662 42.8259 16.8662 -57.967 -21.6892 42.8259 -21.6892 28.0483 GPRESSAVG: 44901000 14.8714 15.7466 43.2508 16.729 -59.7862 -21.764 41.3348 -21.9047 25.2703 TIMING: 44901000 CPU: 57634.9, 0.00921085/step Wall: 57634.9, 0.00921085/step, 13.0462 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44901000 1883.5320 10420.4009 6911.5438 94.3546 -81269.0502 711.6384 0.0000 0.0000 24464.0977 -36783.4827 310.8929 -61247.5804 -36606.9035 311.6689 23.5117 43.2477 350935.4030 -5.7352 -6.5482 PRESSURE: 44901500 -333.633 139.767 179.663 139.767 -232.102 142.805 179.663 142.805 309.271 GPRESSURE: 44901500 -260.472 100.771 316.965 -5.64765 -154.622 128.829 36.814 -7.32497 218.902 PRESSAVG: 44901500 112.078 -18.2452 54.2578 -18.2452 -82.0763 -29.3359 54.2578 -29.3359 0.289007 GPRESSAVG: 44901500 112.259 -18.8566 51.7506 -17.5602 -81.9851 -28.2684 54.0046 -27.4544 1.46414 TIMING: 44901500 CPU: 57639.6, 0.00929827/step Wall: 57639.6, 0.00929827/step, 13.1687 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44901500 1969.2879 10444.2159 6918.0574 85.6258 -81271.0613 636.6927 0.0000 0.0000 24532.7591 -36684.4224 311.7655 -61217.1816 -36504.3439 311.7327 -85.4879 -65.3977 350474.9707 10.0970 10.5793 LDB: ============= START OF LOAD BALANCING ============== 57643.9 LDB: ============== END OF LOAD BALANCING =============== 57643.9 LDB: =============== DONE WITH MIGRATION ================ 57643.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57644.2 LDB: Largest compute 3083 load 0.044030 is 13.4% of average load 0.329190 LDB: Average compute 0.011247 is 3.4% of average load 0.329190 LDB: TIME 57644.2 LOAD: AVG 0.32919 MAX 0.353777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57644.3 LOAD: AVG 0.32919 MAX 0.353777 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57644.3 LOAD: AVG 0.32919 MAX 0.347009 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57644.3 LDB: =============== DONE WITH MIGRATION ================ 57644.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44902000 491.409 79.6752 -319.963 79.6752 -485.541 244.78 -319.963 244.78 -156.619 GPRESSURE: 44902000 483.031 273.827 -215.212 40.9474 -353.417 214.571 -64.7313 293.401 -182.97 PRESSAVG: 44902000 114.455 -17.0925 13.9653 -17.0925 -57.0314 25.049 13.9653 25.049 7.11084 GPRESSAVG: 44902000 112.904 -16.7418 12.5416 -17.7059 -55.6857 24.5977 15.3303 27.362 8.39985 TIMING: 44902000 CPU: 57644.2, 0.00925144/step Wall: 57644.2, 0.00925144/step, 13.1011 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44902000 1888.1750 10445.3843 6891.3908 86.0833 -81281.1024 523.4844 0.0000 0.0000 24330.3531 -37116.2315 309.1933 -61446.5846 -36942.9626 310.7307 -50.2504 -17.7853 350898.6836 21.5114 21.8727 PRESSURE: 44902500 68.1133 -424.003 -60.2832 -424.003 218.138 -84.3429 -60.2832 -84.3429 96.134 GPRESSURE: 44902500 93.6935 -430.515 60.7761 -410.543 300.245 -101.606 64.1996 -239.784 72.4535 PRESSAVG: 44902500 56.8166 -50.7905 -10.0712 -50.7905 -22.0535 23.5954 -10.0712 23.5954 8.21154 GPRESSAVG: 44902500 56.2716 -51.1555 -10.0959 -47.1633 -23.0456 27.6217 -10.771 22.2598 8.0853 TIMING: 44902500 CPU: 57648.8, 0.00921694/step Wall: 57648.8, 0.00921694/step, 13.0509 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44902500 1896.4782 10460.2922 6904.6923 80.7640 -81498.4297 574.6651 0.0000 0.0000 24328.4410 -37253.0968 309.1690 -61581.5378 -37073.8591 309.5182 127.4617 155.4641 349926.1390 14.3249 13.7704 PRESSURE: 44903000 -8.24689 285.984 56.6141 285.984 -146.698 166.66 56.6141 166.66 -400.522 GPRESSURE: 44903000 20.8741 154.777 1.39895 316.923 -8.93356 101.739 77.8785 -54.7022 -410.371 PRESSAVG: 44903000 74.8049 4.64971 68.9384 4.64971 -18.916 -11.1359 68.9384 -11.1359 -1.6473 GPRESSAVG: 44903000 74.0765 3.82121 69.6508 1.76238 -19.2703 -12.4326 70.1703 -10.5164 -2.27995 TIMING: 44903000 CPU: 57653.4, 0.0092562/step Wall: 57653.4, 0.0092562/step, 13.1052 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44903000 1924.2532 10434.0893 6963.2574 90.5296 -81495.9946 574.4755 0.0000 0.0000 24556.7980 -36952.5916 312.0710 -61509.3897 -36775.7027 310.0472 -185.1555 -132.8102 349081.2013 18.0805 17.5087 LDB: ============= START OF LOAD BALANCING ============== 57658.7 LDB: ============== END OF LOAD BALANCING =============== 57658.7 LDB: =============== DONE WITH MIGRATION ================ 57658.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57659.1 LDB: Largest compute 454 load 0.042427 is 12.9% of average load 0.328926 LDB: Average compute 0.011247 is 3.4% of average load 0.328926 LDB: TIME 57659.1 LOAD: AVG 0.328926 MAX 0.364416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57659.1 LOAD: AVG 0.328926 MAX 0.364416 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57659.1 LOAD: AVG 0.328926 MAX 0.346714 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57659.1 LDB: =============== DONE WITH MIGRATION ================ 57659.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44903500 -273.746 -170.327 -22.0089 -170.327 84.9502 98.2452 -22.0089 98.2452 -713.467 GPRESSURE: 44903500 -158.415 37.1223 -190.177 -104.098 106.783 227.774 158.248 93.4071 -754.448 PRESSAVG: 44903500 -54.8316 -0.117025 64.4041 -0.117025 34.9622 -42.2619 64.4041 -42.2619 -10.1964 GPRESSAVG: 44903500 -54.4458 0.246072 63.722 -1.71803 35.7794 -39.469 65.9105 -41.5606 -10.3834 TIMING: 44903500 CPU: 57658.1, 0.00935612/step Wall: 57658.1, 0.00935612/step, 13.2454 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44903500 1933.4706 10396.2030 6963.5525 92.3371 -81541.3322 607.9766 0.0000 0.0000 24744.8048 -36802.9877 314.4602 -61547.7925 -36625.6139 310.8395 -300.7542 -268.6932 349583.9149 -10.0220 -9.6833 PRESSURE: 44904000 519.328 89.939 85.4739 89.939 216.748 -177.061 85.4739 -177.061 407.293 GPRESSURE: 44904000 406.956 54.9574 96.1106 10.183 364.696 -114.64 93.8735 -186.417 366.183 PRESSAVG: 44904000 25.6847 7.23248 -25.0629 7.23248 -47.2423 -25.5238 -25.0629 -25.5238 21.8481 GPRESSAVG: 44904000 26.6523 7.60346 -22.4545 7.21723 -47.6571 -25.749 -27.3866 -24.4742 20.5222 TIMING: 44904000 CPU: 57662.7, 0.00922697/step Wall: 57662.7, 0.00922696/step, 13.0613 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44904000 1896.5838 10399.7380 6941.1819 92.4780 -81368.5500 625.0860 0.0000 0.0000 24417.1748 -36996.3075 310.2966 -61413.4822 -36822.4197 310.9589 381.1231 379.2784 348373.3899 0.0968 -0.1609 PRESSURE: 44904500 -45.7757 -186.907 76.9575 -186.907 -28.889 74.6548 76.9575 74.6548 357.774 GPRESSURE: 44904500 92.791 -254.206 121.061 -175.57 -28.9476 119.114 116.122 -21.0579 250.6 PRESSAVG: 44904500 -7.69355 -57.4778 6.81024 -57.4778 14.2906 -84.2108 6.81024 -84.2108 11.4925 GPRESSAVG: 44904500 -6.88732 -58.463 6.7655 -58.0053 13.2791 -84.0955 9.87524 -84.6754 11.5219 TIMING: 44904500 CPU: 57667.4, 0.00926769/step Wall: 57667.4, 0.00926769/step, 13.1176 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44904500 1888.3154 10472.4312 6924.2171 94.2823 -81530.5750 696.3965 0.0000 0.0000 24429.7420 -37025.1904 310.4563 -61454.9324 -36854.4714 310.3957 94.3698 104.8144 350108.6011 6.0298 5.9712 LDB: ============= START OF LOAD BALANCING ============== 57673.5 LDB: ============== END OF LOAD BALANCING =============== 57673.5 LDB: =============== DONE WITH MIGRATION ================ 57673.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57673.9 LDB: Largest compute 1040 load 0.041619 is 12.7% of average load 0.328800 LDB: Average compute 0.011239 is 3.4% of average load 0.328800 LDB: TIME 57673.9 LOAD: AVG 0.3288 MAX 0.359039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57673.9 LOAD: AVG 0.3288 MAX 0.359039 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57673.9 LOAD: AVG 0.3288 MAX 0.345804 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57673.9 LDB: =============== DONE WITH MIGRATION ================ 57673.9 Info: useSync: 1 useProxySync: 0 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 153.408 -24.3609 7.01235 -24.3609 401.648 158.882 7.01235 158.882 119.568 GPRESSURE: 44905000 142.038 52.0547 86.1336 -10.3385 322.861 251.57 105.474 143.826 182.541 PRESSAVG: 44905000 37.317 13.1947 -77.607 13.1947 -15.941 -47.8139 -77.607 -47.8139 -18.5509 GPRESSAVG: 44905000 34.8681 13.2059 -78.3967 13.7479 -13.6927 -48.0051 -76.1522 -47.0998 -20.3536 TIMING: 44905000 CPU: 57672, 0.00932832/step Wall: 57672, 0.00932832/step, 13.2022 hours remaining, 3914.058594 MB of memory 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 1855.9435 10249.3982 6948.4783 89.2109 -81713.1094 692.2224 0.0000 0.0000 24393.4499 -37484.4061 309.9951 -61877.8560 -37307.4822 309.1692 224.8749 215.8132 349155.1944 0.9417 0.2739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44905000 PRESSURE: 44905500 -674.986 -231.626 -132.29 -231.626 -22.1658 -346.435 -132.29 -346.435 187.319 GPRESSURE: 44905500 -657.147 -114.592 -51.2703 -319.032 -53.9617 -311.291 -278.703 -275.659 247.469 PRESSAVG: 44905500 -48.2812 9.24402 -30.4365 9.24402 52.4724 -44.818 -30.4365 -44.818 10.1081 GPRESSAVG: 44905500 -49.3153 10.2538 -30.2624 8.01033 53.2849 -47.9885 -31.2174 -44.8888 9.14639 TIMING: 44905500 CPU: 57676.7, 0.00930488/step Wall: 57676.7, 0.00930488/step, 13.1677 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44905500 1905.7201 10391.5451 6943.4072 81.1965 -81666.8650 600.7764 0.0000 0.0000 24264.1681 -37480.0516 308.3522 -61744.2198 -37315.0336 307.8175 -169.9444 -154.5466 349259.3469 4.7664 4.3720 PRESSURE: 44906000 -355.272 49.6631 81.2136 49.6631 -497.345 -137.053 81.2136 -137.053 181.95 GPRESSURE: 44906000 -359.924 16.5899 -32.7584 3.09577 -378.629 -13.1134 80.5439 -135.615 86.1063 PRESSAVG: 44906000 24.09 -10.2367 43.9595 -10.2367 -42.116 -7.89713 43.9595 -7.89713 -6.72516 GPRESSAVG: 44906000 23.0936 -13.2478 43.5517 -7.20086 -41.3473 -6.49342 46.1497 -7.33185 -6.65159 TIMING: 44906000 CPU: 57681.3, 0.00925387/step Wall: 57681.3, 0.00925387/step, 13.0942 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44906000 1947.5093 10492.5037 6949.1548 86.2205 -81348.0362 463.1413 0.0000 0.0000 24329.7777 -37079.7290 309.1860 -61409.5067 -36898.4466 308.8872 -223.5556 -217.4820 350070.6851 -8.2504 -8.3018 PRESSURE: 44906500 101.405 253.602 -138.858 253.602 -85.3986 -166.632 -138.858 -166.632 77.2234 GPRESSURE: 44906500 127.001 -24.5396 -248.147 305.242 53.953 -253.659 28.2799 -117.58 -38.431 PRESSAVG: 44906500 -77.9311 -2.14758 -4.7936 -2.14758 35.9842 -5.58269 -4.7936 -5.58269 -9.18697 GPRESSAVG: 44906500 -77.4786 -3.07072 -5.41789 -2.44662 36.8311 -5.62451 -6.22368 -6.84732 -9.31469 TIMING: 44906500 CPU: 57685.9, 0.00922706/step Wall: 57685.9, 0.00922706/step, 13.055 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44906500 1866.8924 10543.2903 6836.6197 86.4404 -81424.4690 633.9313 0.0000 0.0000 24466.7046 -36990.5902 310.9261 -61457.2949 -36810.9453 310.6850 31.0765 47.5075 349672.8462 -17.0446 -16.6541 LDB: ============= START OF LOAD BALANCING ============== 57688.4 LDB: ============== END OF LOAD BALANCING =============== 57688.4 LDB: =============== DONE WITH MIGRATION ================ 57688.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57688.7 LDB: Largest compute 454 load 0.043787 is 13.4% of average load 0.327283 LDB: Average compute 0.011224 is 3.4% of average load 0.327283 LDB: TIME 57688.7 LOAD: AVG 0.327283 MAX 0.353149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57688.7 LOAD: AVG 0.327283 MAX 0.353149 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57688.7 LOAD: AVG 0.327283 MAX 0.344938 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57688.7 LDB: =============== DONE WITH MIGRATION ================ 57688.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44907000 -296.803 298.055 454.726 298.055 179.228 -203.482 454.726 -203.482 485.303 GPRESSURE: 44907000 -53.8263 445.432 422.313 163.698 235.779 -85.0321 378.94 -166.954 288.929 PRESSAVG: 44907000 -56.1951 -0.135537 51.2989 -0.135537 37.2724 -36.3325 51.2989 -36.3325 17.0546 GPRESSAVG: 44907000 -56.0834 -1.07474 53.5656 -0.63789 38.0081 -37.1089 49.3988 -33.4821 17.5527 TIMING: 44907000 CPU: 57690.6, 0.00930318/step Wall: 57690.6, 0.00930318/step, 13.1614 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44907000 1959.0725 10442.1067 6881.5489 94.5606 -81642.2077 688.5854 0.0000 0.0000 24497.4261 -37078.9075 311.3165 -61576.3337 -36902.5759 311.1355 122.5758 156.9604 349786.0497 -0.6227 -0.1742 PRESSURE: 44907500 281.513 194.521 2.27202 194.521 -497.244 160.2 2.27202 160.2 -389.353 GPRESSURE: 44907500 162.74 127.408 5.90964 -81.9466 -333.857 131.393 -58.08 166.007 -336.259 PRESSAVG: 44907500 21.8046 -16.5052 -1.22221 -16.5052 0.316388 -12.8195 -1.22221 -12.8195 15.0633 GPRESSAVG: 44907500 23.1191 -15.1107 -2.70291 -16.4399 0.234896 -11.3884 -0.657634 -14.2039 14.4 TIMING: 44907500 CPU: 57695.2, 0.00925786/step Wall: 57695.2, 0.00925786/step, 13.096 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44907500 1894.4491 10450.1403 6892.9538 87.9081 -81749.7645 731.5544 0.0000 0.0000 24373.6042 -37319.1546 309.7429 -61692.7589 -37139.2302 309.3982 -201.6945 -169.1252 349479.4849 12.3948 12.5847 PRESSURE: 44908000 71.9372 -206.09 250.678 -206.09 -42.8657 -300.577 250.678 -300.577 51.3237 GPRESSURE: 44908000 252.787 -388.921 347.218 -52.5999 3.06384 -306.879 61.4167 -267.961 -116.363 PRESSAVG: 44908000 -1.19424 -7.84321 -12.2689 -7.84321 12.7457 10.4415 -12.2689 10.4415 3.88639 GPRESSAVG: 44908000 0.128655 -5.96054 -14.0073 -7.66432 12.657 9.57858 -12.018 10.4386 3.73748 TIMING: 44908000 CPU: 57699.8, 0.00929502/step Wall: 57699.8, 0.00929502/step, 13.1473 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44908000 1976.8143 10477.1779 6864.5064 100.8015 -81445.5137 504.8879 0.0000 0.0000 24404.1886 -37117.1371 310.1316 -61521.3257 -36939.3999 309.9639 26.7984 46.4959 349551.3853 5.1459 5.5077 LDB: ============= START OF LOAD BALANCING ============== 57703.2 LDB: ============== END OF LOAD BALANCING =============== 57703.2 LDB: =============== DONE WITH MIGRATION ================ 57703.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57703.6 LDB: Largest compute 454 load 0.045895 is 14.0% of average load 0.328777 LDB: Average compute 0.011242 is 3.4% of average load 0.328777 LDB: TIME 57703.6 LOAD: AVG 0.328777 MAX 0.353228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57703.6 LOAD: AVG 0.328777 MAX 0.353228 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57703.6 LOAD: AVG 0.328777 MAX 0.346422 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57703.6 LDB: =============== DONE WITH MIGRATION ================ 57703.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44908500 -23.9274 -89.5383 296.276 -89.5383 69.793 199.92 296.276 199.92 201.721 GPRESSURE: 44908500 16.5645 -179.112 179.822 -139.708 61.8719 99.6192 266.942 76.8624 163.634 PRESSAVG: 44908500 13.3735 -72.0026 -4.70296 -72.0026 -6.64546 -32.9816 -4.70296 -32.9816 13.7398 GPRESSAVG: 44908500 12.5007 -71.8587 -4.40576 -71.7101 -6.3417 -33.8569 -2.82938 -32.6676 13.8592 TIMING: 44908500 CPU: 57704.5, 0.0092993/step Wall: 57704.5, 0.0092993/step, 13.1521 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44908500 1936.8812 10585.8956 6855.3420 91.6377 -81723.1935 748.2967 0.0000 0.0000 24378.8979 -37126.2423 309.8102 -61505.1403 -36943.5122 310.2077 82.5288 80.6900 349568.1067 6.8226 6.6727 PRESSURE: 44909000 -248.098 -13.2876 -1.49905 -13.2876 84.3887 -74.3469 -1.49905 -74.3469 391.948 GPRESSURE: 44909000 -207.032 98.2511 78.2212 20.9086 192.764 -101.121 -44.893 -192.844 404.419 PRESSAVG: 44909000 -9.02308 -20.4132 -48.9444 -20.4132 -9.52737 -30.3385 -48.9444 -30.3385 31.2978 GPRESSAVG: 44909000 -7.09137 -19.4207 -48.5367 -21.4106 -10.6237 -30.1064 -47.9007 -30.3777 29.7612 TIMING: 44909000 CPU: 57709.1, 0.0093046/step Wall: 57709.1, 0.00930459/step, 13.1582 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44909000 1880.6405 10512.1147 6911.4816 92.1419 -81910.2969 725.3376 0.0000 0.0000 24431.5501 -37357.0306 310.4793 -61788.5807 -37177.6616 309.5795 76.0795 130.0499 348201.0566 4.2491 4.0154 PRESSURE: 44909500 -245.834 -77.4788 67.2961 -77.4788 -396.46 -80.6269 67.2961 -80.6269 77.8764 GPRESSURE: 44909500 -220.796 -10.5708 10.7881 -8.43343 -437.165 -33.0896 38.5876 -279.905 167.884 PRESSAVG: 44909500 19.8628 -8.08673 -15.7127 -8.08673 -10.1948 -80.5282 -15.7127 -80.5282 9.77545 GPRESSAVG: 44909500 20.4632 -9.62685 -15.9639 -9.80282 -12.4031 -79.3101 -16.6617 -81.2127 11.425 TIMING: 44909500 CPU: 57713.8, 0.00928442/step Wall: 57713.8, 0.00928442/step, 13.1284 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44909500 1867.8967 10442.4713 6926.6208 79.9234 -81423.7742 578.1561 0.0000 0.0000 24159.8245 -37368.8814 307.0262 -61528.7059 -37201.9493 308.2187 -188.1392 -163.3590 350178.6687 6.4812 6.4951 LDB: ============= START OF LOAD BALANCING ============== 57718.1 LDB: ============== END OF LOAD BALANCING =============== 57718.1 LDB: =============== DONE WITH MIGRATION ================ 57718.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57718.5 LDB: Largest compute 3083 load 0.044136 is 13.4% of average load 0.328300 LDB: Average compute 0.011234 is 3.4% of average load 0.328300 LDB: TIME 57718.5 LOAD: AVG 0.3283 MAX 0.35894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57718.5 LOAD: AVG 0.3283 MAX 0.35894 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57718.5 LOAD: AVG 0.3283 MAX 0.346113 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57718.5 LDB: =============== DONE WITH MIGRATION ================ 57718.5 Info: useSync: 1 useProxySync: 0 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 -54.2085 40.383 159.728 40.383 131.639 -81.574 159.728 -81.574 881.601 GPRESSURE: 44910000 -12.7344 -221.951 132.086 99.6464 222.206 37.7102 238.547 -280.637 834.509 PRESSAVG: 44910000 19.7897 30.2097 -53.4922 30.2097 -6.93063 -76.5076 -53.4922 -76.5076 24.1423 GPRESSAVG: 44910000 17.5421 30.9569 -53.9194 30.6206 -8.27563 -77.8906 -54.039 -77.671 24.6751 TIMING: 44910000 CPU: 57718.4, 0.0093072/step Wall: 57718.4, 0.0093072/step, 13.1593 hours remaining, 3914.058594 MB of memory 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 1970.6387 10433.3204 6936.6062 82.4011 -81368.7726 612.4438 0.0000 0.0000 24250.6474 -37082.7150 308.1804 -61333.3624 -36913.5318 309.9205 319.6773 347.9937 348918.7637 12.3338 11.3138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44910000 PRESSURE: 44910500 266.062 -32.6872 142.219 -32.6872 -132.758 233.428 142.219 233.428 -62.4489 GPRESSURE: 44910500 348.72 -93.4849 -43.402 -151.294 -3.89995 102.465 -6.93758 75.0593 -161.022 PRESSAVG: 44910500 30.8545 32.7637 4.96669 32.7637 42.774 -48.6325 4.96669 -48.6325 -8.8901 GPRESSAVG: 44910500 29.7631 32.2085 3.82546 34.3929 43.689 -48.4239 8.32291 -47.7768 -8.68051 TIMING: 44910500 CPU: 57723.1, 0.00924142/step Wall: 57723.1, 0.00924142/step, 13.0651 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44910500 1867.6883 10550.1120 6909.3059 88.2380 -81382.4398 574.8750 0.0000 0.0000 24445.0136 -36947.2069 310.6504 -61392.2205 -36762.5402 310.9427 23.6185 61.2659 351644.7585 21.5795 21.5905 PRESSURE: 44911000 -14.7408 -97.0558 -261.445 -97.0558 262.182 401.914 -261.445 401.914 -73.3676 GPRESSURE: 44911000 -1.00258 -136.315 -190.636 -74.2789 228.09 371.509 -219.271 438.037 -26.1623 PRESSAVG: 44911000 -2.52196 -54.9929 -14.4676 -54.9929 -38.3155 -41.6666 -14.4676 -41.6666 24.963 GPRESSAVG: 44911000 -2.22216 -55.9456 -13.2893 -55.6882 -37.903 -41.3104 -15.4083 -41.8286 24.3917 TIMING: 44911000 CPU: 57727.7, 0.00925265/step Wall: 57727.7, 0.00925265/step, 13.0796 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44911000 1924.9041 10344.7292 6885.4135 87.3159 -81730.2962 831.0708 0.0000 0.0000 24422.9212 -37233.9416 310.3697 -61656.8628 -37053.9276 310.8134 58.0246 66.9752 350659.1526 -5.2915 -5.2445 LDB: ============= START OF LOAD BALANCING ============== 57732.9 LDB: ============== END OF LOAD BALANCING =============== 57732.9 LDB: =============== DONE WITH MIGRATION ================ 57732.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57733.3 LDB: Largest compute 3083 load 0.041362 is 12.6% of average load 0.328304 LDB: Average compute 0.011215 is 3.4% of average load 0.328304 LDB: TIME 57733.3 LOAD: AVG 0.328304 MAX 0.357336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57733.3 LOAD: AVG 0.328304 MAX 0.357336 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57733.3 LOAD: AVG 0.328304 MAX 0.345933 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57733.3 LDB: =============== DONE WITH MIGRATION ================ 57733.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44911500 -440.873 36.8568 -352.692 36.8568 176.153 -214.555 -352.692 -214.555 -211.173 GPRESSURE: 44911500 -455.214 -58.6088 -316.603 102.442 219.776 -317.293 -288.527 -225.595 -183.138 PRESSAVG: 44911500 -10.6645 -48.0529 -46.0234 -48.0529 15.9289 -2.19835 -46.0234 -2.19835 9.28008 GPRESSAVG: 44911500 -9.68417 -45.686 -47.4296 -47.4365 15.701 -1.91743 -45.433 -1.87513 9.44562 TIMING: 44911500 CPU: 57732.3, 0.00929686/step Wall: 57732.3, 0.00929686/step, 13.1409 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44911500 1877.5125 10388.6627 6908.0132 85.7245 -81685.8039 716.1645 0.0000 0.0000 24520.4133 -37189.3132 311.6086 -61709.7264 -37013.1413 310.0952 -158.6312 -139.5254 350241.8745 4.8482 5.1542 PRESSURE: 44912000 -91.3713 47.8146 -88.7509 47.8146 -306.065 -0.433169 -88.7509 -0.433169 -168.654 GPRESSURE: 44912000 -26.4988 174.346 -103.028 185.775 -384.28 -104.336 -224.954 14.0654 -95.7047 PRESSAVG: 44912000 -18.0472 -47.4517 -3.20301 -47.4517 -1.53587 -46.8157 -3.20301 -46.8157 25.6911 GPRESSAVG: 44912000 -17.1396 -46.5115 -2.33414 -47.1951 -1.35133 -45.2567 -2.99746 -46.5064 25.501 TIMING: 44912000 CPU: 57736.9, 0.00922186/step Wall: 57736.9, 0.00922186/step, 13.0336 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44912000 1934.7098 10458.9558 6927.5830 88.5605 -81497.4171 614.2087 0.0000 0.0000 24531.1698 -36942.2294 311.7453 -61473.3993 -36757.1208 310.0420 -188.6968 -168.8277 351871.5571 2.0360 2.3367 PRESSURE: 44912500 -493.175 28.7244 113.951 28.7244 399.138 -227.67 113.951 -227.67 298.806 GPRESSURE: 44912500 -376.858 112.842 150.572 4.41017 392.678 -237.21 293.583 -116.108 285.811 PRESSAVG: 44912500 -4.40192 10.6014 -12.6681 10.6014 -40.4077 -10.7775 -12.6681 -10.7775 7.46853 GPRESSAVG: 44912500 -4.63866 9.627 -12.7055 9.58823 -39.5428 -8.42502 -10.3591 -10.2167 8.16858 TIMING: 44912500 CPU: 57741.6, 0.00923857/step Wall: 57741.6, 0.00923857/step, 13.0559 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44912500 1848.7675 10396.9469 6873.4636 99.5342 -81331.8650 651.2287 0.0000 0.0000 24334.2964 -37127.6278 309.2434 -61461.9242 -36943.3610 310.4537 68.2562 100.5439 350900.7997 -12.4470 -12.0043 LDB: ============= START OF LOAD BALANCING ============== 57747.7 LDB: ============== END OF LOAD BALANCING =============== 57747.7 LDB: =============== DONE WITH MIGRATION ================ 57747.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57748.1 LDB: Largest compute 3083 load 0.045091 is 13.7% of average load 0.328179 LDB: Average compute 0.011210 is 3.4% of average load 0.328179 LDB: TIME 57748.1 LOAD: AVG 0.328179 MAX 0.352175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57748.1 LOAD: AVG 0.328179 MAX 0.352175 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57748.1 LOAD: AVG 0.328179 MAX 0.345999 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57748.1 LDB: =============== DONE WITH MIGRATION ================ 57748.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44913000 209.738 -174.994 -87.0402 -174.994 444.826 9.88446 -87.0402 9.88446 -168.78 GPRESSURE: 44913000 306.656 -364.164 -68.6837 -100.257 482.169 -59.2956 -191.419 110.911 -256.702 PRESSAVG: 44913000 13.5323 -28.611 48.5113 -28.611 14.5032 -34.1632 48.5113 -34.1632 -25.0703 GPRESSAVG: 44913000 15.5221 -30.8789 48.4257 -29.2397 14.4052 -35.2667 51.3842 -35.013 -27.0479 TIMING: 44913000 CPU: 57746.2, 0.00925142/step Wall: 57746.2, 0.00925142/step, 13.0728 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44913000 1877.2125 10456.6700 6914.5132 93.5441 -81468.5058 647.7471 0.0000 0.0000 24407.5118 -37071.3070 310.1738 -61478.8188 -36889.4786 309.8564 161.9282 177.3742 349497.5884 0.9884 0.9598 PRESSURE: 44913500 -305.618 158.695 363.874 158.695 -439.649 -178.349 363.874 -178.349 -574.064 GPRESSURE: 44913500 -397.042 236.718 308.846 9.57966 -329.575 -230.659 285.545 -231.422 -532.191 PRESSAVG: 44913500 -9.36708 4.20045 -9.47709 4.20045 -7.62382 -6.58974 -9.47709 -6.58974 9.92144 GPRESSAVG: 44913500 -11.1319 5.44601 -9.44885 4.1854 -6.65233 -5.82676 -12.5632 -6.48254 9.24207 TIMING: 44913500 CPU: 57750.8, 0.00929157/step Wall: 57750.8, 0.00929157/step, 13.1282 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44913500 1974.9745 10411.2404 6899.2270 74.1801 -81581.5769 678.4928 0.0000 0.0000 24423.1587 -37120.3035 310.3727 -61543.4622 -36938.4955 309.4073 -439.7770 -419.6026 350116.9717 -2.3565 -2.8474 PRESSURE: 44914000 -114.673 31.4952 -28.7102 31.4952 -572.597 317.905 -28.7102 317.905 -88.9313 GPRESSURE: 44914000 -28.026 12.139 -98.5494 -65.9488 -527.816 212.249 -135.882 393.742 -140.033 PRESSAVG: 44914000 -49.9485 -80.9704 51.4497 -80.9704 36.5892 36.9958 51.4497 36.9958 3.59962 GPRESSAVG: 44914000 -50.2965 -81.8359 50.747 -77.7408 36.5227 36.7696 52.0265 37.6362 5.21979 TIMING: 44914000 CPU: 57755.4, 0.00920092/step Wall: 57755.4, 0.00920092/step, 12.9989 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44914000 1927.1183 10476.4247 6957.2734 89.6805 -81748.8001 682.4957 0.0000 0.0000 24369.5738 -37246.2338 309.6917 -61615.8075 -37066.9676 310.2378 -258.7336 -231.9585 350262.5248 -3.2532 -2.8513 PRESSURE: 44914500 -198.273 -25.2408 98.8547 -25.2408 36.5669 -372.017 98.8547 -372.017 25.4081 GPRESSURE: 44914500 -120.535 -117.954 327.375 75.9324 -22.8056 -168.869 74.7781 -384.449 96.8862 PRESSAVG: 44914500 -10.8817 -72.0241 -47.8666 -72.0241 9.56947 29.3851 -47.8666 29.3851 -3.87676 GPRESSAVG: 44914500 -9.8177 -70.6977 -46.5554 -71.4382 10.4867 31.1029 -47.9466 26.393 -3.04189 TIMING: 44914500 CPU: 57760.1, 0.00926353/step Wall: 57760.1, 0.00926353/step, 13.086 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44914500 1876.1908 10391.3541 6882.1017 85.6136 -81368.2136 476.4442 0.0000 0.0000 24350.3330 -37306.1761 309.4472 -61656.5091 -37135.1954 308.2774 -45.4328 -15.4849 348614.2555 -1.7297 -0.7910 LDB: ============= START OF LOAD BALANCING ============== 57762.5 LDB: ============== END OF LOAD BALANCING =============== 57762.5 LDB: =============== DONE WITH MIGRATION ================ 57762.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57762.9 LDB: Largest compute 590 load 0.042812 is 13.0% of average load 0.329395 LDB: Average compute 0.011272 is 3.4% of average load 0.329395 LDB: TIME 57762.9 LOAD: AVG 0.329395 MAX 0.351339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57762.9 LOAD: AVG 0.329395 MAX 0.351339 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57762.9 LOAD: AVG 0.329395 MAX 0.347285 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57762.9 LDB: =============== DONE WITH MIGRATION ================ 57762.9 Info: useSync: 1 useProxySync: 0 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 364.892 -90.49 -250.131 -90.49 93.6022 103.254 -250.131 103.254 109.65 GPRESSURE: 44915000 458.013 -154.835 -382.243 -90.1757 6.99462 7.11735 -59.5822 207.049 104.251 PRESSAVG: 44915000 -2.37619 -27.9283 20.4551 -27.9283 -27.7111 -27.416 20.4551 -27.416 3.13445 GPRESSAVG: 44915000 -1.99616 -25.8512 20.2806 -27.5925 -27.9894 -25.7171 20.5833 -27.1915 3.72668 TIMING: 44915000 CPU: 57764.7, 0.00933184/step Wall: 57764.7, 0.00933184/step, 13.1812 hours remaining, 3914.058594 MB of memory 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 1896.7492 10307.5799 6915.8153 96.1933 -81963.6807 849.6753 0.0000 0.0000 24566.5106 -37331.1571 312.1944 -61897.6677 -37152.2161 309.3690 189.3814 189.7530 349279.0135 -8.9843 -8.7530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44915000 PRESSURE: 44915500 -118.064 61.0296 -278.337 61.0296 227.157 367.109 -278.337 367.109 263.437 GPRESSURE: 44915500 -104.328 147.215 -223.502 81.8805 257.227 278.626 -278.969 136.96 272.625 PRESSAVG: 44915500 1.64758 -47.4073 -25.7403 -47.4073 -26.3768 21.876 -25.7403 21.876 16.5884 GPRESSAVG: 44915500 2.88387 -47.7969 -26.3736 -47.6774 -26.4047 22.1218 -28.0638 22.5022 17.4458 TIMING: 44915500 CPU: 57769.4, 0.00926706/step Wall: 57769.4, 0.00926706/step, 13.0884 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44915500 1923.1218 10482.2227 6897.3019 95.1859 -81548.4238 700.6884 0.0000 0.0000 24420.3449 -37029.5582 310.3369 -61449.9031 -36850.4949 310.6475 124.1764 141.8412 350034.0849 -2.7136 -2.0250 PRESSURE: 44916000 242.798 56.4132 68.7639 56.4132 47.7359 96.8556 68.7639 96.8556 750.97 GPRESSURE: 44916000 101.556 48.4288 96.5398 113.64 193.683 -13.9068 -155.731 161.904 781.538 PRESSAVG: 44916000 -0.0776205 -59.7992 -3.32259 -59.7992 -3.59142 -4.24213 -3.32259 -4.24213 6.89704 GPRESSAVG: 44916000 -0.275723 -60.9469 -2.75202 -58.6443 -3.10171 -4.27004 -1.84131 -6.53114 7.27712 TIMING: 44916000 CPU: 57774, 0.00928506/step Wall: 57774, 0.00928506/step, 13.1126 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44916000 1878.1932 10439.1956 6943.6811 92.4949 -81200.8981 563.3870 0.0000 0.0000 24236.2963 -37047.6500 307.9980 -61283.9463 -36874.6834 310.4015 347.1680 358.9255 349591.9591 1.0760 1.2999 LDB: ============= START OF LOAD BALANCING ============== 57777.4 LDB: ============== END OF LOAD BALANCING =============== 57777.4 LDB: =============== DONE WITH MIGRATION ================ 57777.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57777.8 LDB: Largest compute 3083 load 0.045413 is 13.8% of average load 0.328052 LDB: Average compute 0.011193 is 3.4% of average load 0.328052 LDB: TIME 57777.8 LOAD: AVG 0.328052 MAX 0.359121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57777.8 LOAD: AVG 0.328052 MAX 0.359121 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57777.8 LOAD: AVG 0.328052 MAX 0.345497 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57777.8 LDB: =============== DONE WITH MIGRATION ================ 57777.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44916500 -232.832 -22.5516 -110.244 -22.5516 437.264 -518.243 -110.244 -518.243 -263.023 GPRESSURE: 44916500 -128.219 -85.4273 -108.088 32.8252 314.429 -447.05 -72.551 -441.76 -223.695 PRESSAVG: 44916500 1.65695 -35.3238 19.7643 -35.3238 -24.1283 51.7214 19.7643 51.7214 18.7762 GPRESSAVG: 44916500 0.980638 -31.3385 19.6332 -36.203 -23.9876 51.1486 21.8851 51.3699 18.5527 TIMING: 44916500 CPU: 57778.7, 0.00932944/step Wall: 57778.7, 0.00932944/step, 13.174 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44916500 1916.4875 10372.6396 6887.8802 81.7200 -81334.2766 515.6310 0.0000 0.0000 24427.7882 -37132.1301 310.4315 -61559.9182 -36953.1701 309.3172 -19.5302 -12.4952 350850.2605 -1.2317 -1.4848 PRESSURE: 44917000 156.064 -311.667 38.3062 -311.667 35.4878 -261.511 38.3062 -261.511 224.724 GPRESSURE: 44917000 236.268 -279.323 57.0466 -232.009 66.8651 -169.515 -85.0603 -348.076 162.133 PRESSAVG: 44917000 -10.9713 -8.0099 13.5947 -8.0099 -10.2002 -8.74445 13.5947 -8.74445 -6.15575 GPRESSAVG: 44917000 -11.806 -7.97259 12.7785 -7.11118 -9.42304 -9.59797 14.5545 -7.23151 -5.42503 TIMING: 44917000 CPU: 57783.3, 0.00931972/step Wall: 57783.3, 0.00931972/step, 13.1589 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44917000 1882.4324 10267.4641 6882.9265 94.9693 -81358.7551 545.3070 0.0000 0.0000 24303.5802 -37382.0756 308.8531 -61685.6558 -37209.8720 308.8474 138.7588 155.0887 349647.1767 -9.1091 -8.8847 PRESSURE: 44917500 -278.731 11.8406 -211.347 11.8406 -485.79 -11.6909 -211.347 -11.6909 -377.381 GPRESSURE: 44917500 -310.984 2.93462 -176.958 97.418 -332.219 47.7024 -388.263 -8.08584 -365.141 PRESSAVG: 44917500 44.0597 -11.9529 -27.5663 -11.9529 -50.2449 62.8799 -27.5663 62.8799 -0.547627 GPRESSAVG: 44917500 43.5553 -11.3682 -28.0633 -11.6945 -50.6571 62.6909 -27.6658 63.1623 -1.62572 TIMING: 44917500 CPU: 57788, 0.00934695/step Wall: 57788, 0.00934695/step, 13.1961 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44917500 1914.1489 10262.7512 6935.1326 94.1507 -81568.0666 577.0125 0.0000 0.0000 24396.8235 -37388.0473 310.0380 -61784.8707 -37210.9838 308.2662 -380.6339 -336.1144 349576.6162 -2.2443 -2.9092 LDB: ============= START OF LOAD BALANCING ============== 57792.3 LDB: ============== END OF LOAD BALANCING =============== 57792.3 LDB: =============== DONE WITH MIGRATION ================ 57792.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57792.7 LDB: Largest compute 1620 load 0.042124 is 12.9% of average load 0.327215 LDB: Average compute 0.011207 is 3.4% of average load 0.327215 LDB: TIME 57792.7 LOAD: AVG 0.327215 MAX 0.356225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57792.7 LOAD: AVG 0.327215 MAX 0.356225 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57792.7 LOAD: AVG 0.327215 MAX 0.344906 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57792.7 LDB: =============== DONE WITH MIGRATION ================ 57792.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44918000 336.769 -119.456 -101.933 -119.456 56.6598 -78.5388 -101.933 -78.5388 135.421 GPRESSURE: 44918000 229.505 -106.616 -115.2 -55.7966 253.728 -164.732 -114.703 -93.4769 80.3864 PRESSAVG: 44918000 27.6672 4.24638 -43.3239 4.24638 -30.0032 44.9439 -43.3239 44.9439 2.04191 GPRESSAVG: 44918000 26.7133 1.90688 -44.9962 4.83102 -30.1531 44.8091 -43.1821 45.1173 2.40678 TIMING: 44918000 CPU: 57792.7, 0.0093319/step Wall: 57792.7, 0.0093319/step, 13.1735 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44918000 1920.1005 10382.7748 6898.7715 89.9159 -81637.7169 712.7150 0.0000 0.0000 24436.7463 -37196.6929 310.5454 -61633.4392 -37022.4927 309.1042 176.2831 187.8729 349419.5699 -0.0980 -0.3444 PRESSURE: 44918500 -0.533939 -448.341 -148.86 -448.341 -442.595 74.6733 -148.86 74.6733 -321.429 GPRESSURE: 44918500 -109.594 -294.392 -52.4622 -342.994 -254.731 102.418 -83.2389 2.87201 -319.417 PRESSAVG: 44918500 62.1107 4.87231 -35.8204 4.87231 12.9682 -2.85848 -35.8204 -2.85848 -13.1672 GPRESSAVG: 44918500 64.2448 4.77279 -37.8134 4.34839 12.9642 -0.380639 -34.3255 -3.0957 -12.0506 TIMING: 44918500 CPU: 57797.3, 0.00927199/step Wall: 57797.3, 0.00927199/step, 13.0877 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44918500 1903.8362 10464.4381 6852.6415 94.3832 -81282.4293 441.2278 0.0000 0.0000 24313.4073 -37212.4951 308.9779 -61525.9025 -37035.5168 308.8279 -254.8529 -227.9139 351536.8522 20.6373 21.7194 PRESSURE: 44919000 458.144 -92.9913 150.396 -92.9913 -111.27 309.84 150.396 309.84 -30.3204 GPRESSURE: 44919000 439.784 -394.459 98.9421 -3.23796 -118.731 136.172 63.2453 136.087 86.2494 PRESSAVG: 44919000 84.1918 -75.944 -38.4912 -75.944 -57.2167 29.2446 -38.4912 29.2446 6.16886 GPRESSAVG: 44919000 85.3844 -74.0804 -38.8818 -76.5679 -59.2146 27.3261 -37.2256 29.3274 4.48948 TIMING: 44919000 CPU: 57801.9, 0.00920558/step Wall: 57801.9, 0.00920557/step, 12.9926 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44919000 1866.7855 10492.8356 6933.4595 86.1434 -81376.1315 726.3323 0.0000 0.0000 24450.8764 -36819.6988 310.7249 -61270.5752 -36647.4868 310.4780 105.5177 135.7676 350800.2083 11.0480 10.2198 LDB: ============= START OF LOAD BALANCING ============== 57807.2 LDB: ============== END OF LOAD BALANCING =============== 57807.2 LDB: =============== DONE WITH MIGRATION ================ 57807.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57807.5 LDB: Largest compute 238 load 0.044828 is 13.7% of average load 0.327958 LDB: Average compute 0.011202 is 3.4% of average load 0.327958 LDB: TIME 57807.5 LOAD: AVG 0.327958 MAX 0.351227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57807.5 LOAD: AVG 0.327958 MAX 0.351227 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57807.5 LOAD: AVG 0.327958 MAX 0.345766 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57807.5 LDB: =============== DONE WITH MIGRATION ================ 57807.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44919500 66.4189 -63.05 187.734 -63.05 -702.277 -29.7214 187.734 -29.7214 210.24 GPRESSURE: 44919500 120.001 -85.3238 190.327 14.4674 -487.969 -55.8214 271.534 218.08 46.0298 PRESSAVG: 44919500 19.612 -13.9963 -3.79507 -13.9963 4.86304 -15.9628 -3.79507 -15.9628 19.7575 GPRESSAVG: 44919500 17.0486 -14.4179 -4.698 -15.6384 5.18267 -14.0215 -4.75911 -16.4116 19.9766 TIMING: 44919500 CPU: 57806.6, 0.00930994/step Wall: 57806.6, 0.00930994/step, 13.1386 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44919500 1942.0854 10342.7940 6919.8859 93.8741 -81236.7969 551.6614 0.0000 0.0000 24323.5349 -37062.9612 309.1066 -61386.4961 -36874.3545 310.5220 -141.8730 -107.3127 350730.6032 14.7442 14.0693 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 -77.2011 -236.36 -58.1713 -236.36 230.306 100.25 -58.1713 100.25 -412.627 GPRESSURE: 44920000 116.827 -195.289 -218.763 -228.581 239.701 205.868 -36.1148 316.938 -463.716 PRESSAVG: 44920000 16.1204 -10.9215 9.30544 -10.9215 -3.74744 4.0793 9.30544 4.0793 22.924 GPRESSAVG: 44920000 16.1086 -9.00319 8.66823 -11.9536 -3.87408 1.65586 11.0691 4.25571 23.7432 TIMING: 44920000 CPU: 57811.2, 0.00930158/step Wall: 57811.2, 0.00930158/step, 13.1256 hours remaining, 3914.058594 MB of memory 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 1897.2563 10302.7298 6894.9069 81.2794 -81636.2322 647.0178 0.0000 0.0000 24334.6096 -37478.4325 309.2474 -61813.0422 -37297.0010 308.9405 -86.5074 -35.7292 351001.5799 11.7657 11.9926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44920000 PRESSURE: 44920500 458.204 124.589 -649.905 124.589 536.368 -169.256 -649.905 -169.256 -242.756 GPRESSURE: 44920500 527.835 280.673 -538.998 133.982 613.678 -94.7016 -697.057 -398.204 -262.88 PRESSAVG: 44920500 -12.288 -1.30595 -63.7903 -1.30595 5.55833 13.3094 -63.7903 13.3094 1.81819 GPRESSAVG: 44920500 -11.5395 0.21847 -62.6432 -1.32074 5.85844 13.693 -63.1931 13.2534 1.34696 TIMING: 44920500 CPU: 57815.9, 0.00938782/step Wall: 57815.9, 0.00938782/step, 13.2459 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44920500 1948.4977 10393.2413 6931.4100 94.5901 -81861.7036 1018.9100 0.0000 0.0000 24435.5488 -37039.5056 310.5301 -61475.0544 -36868.7400 309.8690 250.6056 292.8779 350668.6907 -1.6371 -1.4447 LDB: ============= START OF LOAD BALANCING ============== 57822.1 LDB: ============== END OF LOAD BALANCING =============== 57822.1 LDB: =============== DONE WITH MIGRATION ================ 57822.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57822.5 LDB: Largest compute 3083 load 0.044994 is 13.8% of average load 0.327107 LDB: Average compute 0.011163 is 3.4% of average load 0.327107 LDB: TIME 57822.5 LOAD: AVG 0.327107 MAX 0.349828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57822.5 LOAD: AVG 0.327107 MAX 0.349828 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57822.5 LOAD: AVG 0.327107 MAX 0.344234 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57822.5 LDB: =============== DONE WITH MIGRATION ================ 57822.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44921000 231.835 -25.6806 -164.503 -25.6806 -154.005 249.325 -164.503 249.325 -292.147 GPRESSURE: 44921000 302.524 -140.45 -55.8478 28.1538 -81.6926 252.281 44.8927 286.073 -349.389 PRESSAVG: 44921000 61.0549 -28.4358 -69.824 -28.4358 -72.1007 20.2795 -69.824 20.2795 14.1254 GPRESSAVG: 44921000 61.2097 -28.3672 -66.1948 -27.103 -73.8527 21.141 -71.52 20.8646 16.401 TIMING: 44921000 CPU: 57820.6, 0.00931214/step Wall: 57820.6, 0.00931214/step, 13.1379 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44921000 1931.6457 10435.8321 6940.9058 85.8361 -81046.1888 508.6735 0.0000 0.0000 24233.7124 -36909.5833 307.9652 -61143.2956 -36740.3423 309.9176 -71.4389 -42.8526 352516.4118 1.0265 1.2527 PRESSURE: 44921500 127.864 48.0721 352.975 48.0721 236.841 -44.568 352.975 -44.568 -705.801 GPRESSURE: 44921500 130.104 83.1824 279.33 90.5129 271.336 71.0819 308.734 -10.1837 -719.47 PRESSAVG: 44921500 8.9444 -34.2924 14.5914 -34.2924 8.7285 3.61339 14.5914 3.61339 -35.4381 GPRESSAVG: 44921500 10.3009 -36.1827 13.1945 -34.6295 9.36579 4.76648 17.9246 0.439729 -35.2136 TIMING: 44921500 CPU: 57825.2, 0.00921859/step Wall: 57825.2, 0.00921859/step, 13.0046 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44921500 1950.8190 10403.0818 6870.9270 103.1184 -81550.7479 567.1961 0.0000 0.0000 24364.9245 -37290.6811 309.6326 -61655.6056 -37119.1199 310.0876 -113.6985 -106.0101 351406.4929 -5.9217 -5.1823 PRESSURE: 44922000 443.64 -60.1948 431.414 -60.1948 -257.429 278.392 431.414 278.392 -346.271 GPRESSURE: 44922000 391.189 1.50344 369.541 -341.569 -174.462 257.111 396.933 94.816 -329.546 PRESSAVG: 44922000 6.80679 5.60468 -39.2234 5.60468 -11.3115 40.4003 -39.2234 40.4003 5.41746 GPRESSAVG: 44922000 5.47254 7.57675 -39.0847 5.78121 -9.42572 40.3193 -42.9176 40.317 4.88119 TIMING: 44922000 CPU: 57829.8, 0.00926522/step Wall: 57829.8, 0.00926522/step, 13.0691 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44922000 1888.3879 10306.7840 6879.6237 97.9832 -81488.2681 702.4072 0.0000 0.0000 24323.8136 -37289.2685 309.1102 -61613.0821 -37113.7188 308.5413 -53.3537 -37.6061 350507.6369 0.3042 0.3093 PRESSURE: 44922500 -47.2944 -192.538 291.272 -192.538 114.469 65.6874 291.272 65.6874 -344.53 GPRESSURE: 44922500 8.91432 -89.2932 357.531 -74.1688 156.965 -45.0894 386.807 365.137 -452.641 PRESSAVG: 44922500 12.7937 -49.0598 6.21335 -49.0598 -16.4155 17.7411 6.21335 17.7411 -6.35532 GPRESSAVG: 44922500 13.3301 -49.3662 7.47316 -47.5583 -15.4958 17.9981 8.5191 18.1883 -7.37723 TIMING: 44922500 CPU: 57834.5, 0.00928925/step Wall: 57834.5, 0.00928925/step, 13.1017 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44922500 1917.9604 10428.3847 6942.9175 92.7490 -81267.3901 610.2536 0.0000 0.0000 24436.8667 -36838.2582 310.5469 -61275.1249 -36664.6823 311.0558 -92.4519 -95.5874 351271.6596 -3.3257 -3.1810 LDB: ============= START OF LOAD BALANCING ============== 57836.9 LDB: ============== END OF LOAD BALANCING =============== 57836.9 LDB: =============== DONE WITH MIGRATION ================ 57836.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57837.3 LDB: Largest compute 3083 load 0.042525 is 13.0% of average load 0.327688 LDB: Average compute 0.011203 is 3.4% of average load 0.327688 LDB: TIME 57837.3 LOAD: AVG 0.327688 MAX 0.35025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57837.3 LOAD: AVG 0.327688 MAX 0.35025 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57837.3 LOAD: AVG 0.327688 MAX 0.344748 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57837.3 LDB: =============== DONE WITH MIGRATION ================ 57837.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44923000 441.768 28.3423 150.46 28.3423 72.4044 20.0354 150.46 20.0354 382.309 GPRESSURE: 44923000 418.482 -141.599 132.875 254.063 257.79 87.2719 40.5704 90.181 343.139 PRESSAVG: 44923000 15.5648 23.7196 13.2419 23.7196 -13.1749 -57.3766 13.2419 -57.3766 1.22583 GPRESSAVG: 44923000 15.3595 24.8147 11.4212 24.6564 -13.4013 -56.0618 13.2493 -56.1877 1.53438 TIMING: 44923000 CPU: 57839.1, 0.00929134/step Wall: 57839.1, 0.00929134/step, 13.1034 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44923000 1861.6460 10356.0370 6924.4534 90.1838 -81551.6901 701.3272 0.0000 0.0000 24382.7301 -37235.3126 309.8589 -61618.0427 -37068.1022 309.9721 298.8272 339.8035 351160.2754 1.2052 1.1642 PRESSURE: 44923500 41.7004 100.976 300.393 100.976 457.031 -23.8328 300.393 -23.8328 13.6533 GPRESSURE: 44923500 -2.67697 219.848 297.793 85.0548 519.585 -75.1947 466.915 -54.2488 5.02634 PRESSAVG: 44923500 18.3422 6.53382 34.1393 6.53382 -53.9667 -41.35 34.1393 -41.35 -17.1829 GPRESSAVG: 44923500 16.7892 5.33418 35.2072 6.78263 -54.3318 -40.8469 35.1217 -42.8375 -17.8868 TIMING: 44923500 CPU: 57843.7, 0.00924392/step Wall: 57843.7, 0.00924392/step, 13.0352 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44923500 1892.1029 10387.9829 6942.4230 87.9491 -81789.7241 743.0827 0.0000 0.0000 24517.2721 -37218.9114 311.5687 -61736.1835 -37033.9223 309.7861 170.7950 173.9780 349764.4076 -17.6025 -18.4764 PRESSURE: 44924000 -428.882 90.3318 -7.56731 90.3318 -79.6096 424.995 -7.56731 424.995 681.185 GPRESSURE: 44924000 -355.544 260.01 -108.627 -30.5152 -96.7622 501.214 39.3193 162.043 682.021 PRESSAVG: 44924000 -43.5292 12.4929 39.124 12.4929 34.8357 -26.7138 39.124 -26.7138 -6.96884 GPRESSAVG: 44924000 -42.6847 11.6287 37.8782 11.7216 35.896 -28.5314 37.0187 -26.7474 -7.75712 TIMING: 44924000 CPU: 57848.4, 0.00931682/step Wall: 57848.4, 0.00931682/step, 13.1367 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44924000 1865.4419 10443.3988 6927.2003 90.1468 -81570.8797 742.6164 0.0000 0.0000 24353.7338 -37148.3416 309.4904 -61502.0755 -36974.3696 310.2297 57.5645 76.5717 350633.6381 -5.2208 -4.8486 LDB: ============= START OF LOAD BALANCING ============== 57851.8 LDB: ============== END OF LOAD BALANCING =============== 57851.8 LDB: =============== DONE WITH MIGRATION ================ 57851.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57852.1 LDB: Largest compute 454 load 0.042596 is 13.0% of average load 0.327492 LDB: Average compute 0.011187 is 3.4% of average load 0.327492 LDB: TIME 57852.1 LOAD: AVG 0.327492 MAX 0.351088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57852.2 LOAD: AVG 0.327492 MAX 0.351088 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57852.2 LOAD: AVG 0.327492 MAX 0.345301 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57852.2 LDB: =============== DONE WITH MIGRATION ================ 57852.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44924500 -315.276 -202.59 -191.96 -202.59 19.5391 -342.217 -191.96 -342.217 31.7568 GPRESSURE: 44924500 -254.303 -120.865 -111.646 -175.879 169.099 -256.57 -149.211 -213.692 -41.8576 PRESSAVG: 44924500 -3.16533 -26.9473 -19.954 -26.9473 -34.1812 -60.5943 -19.954 -60.5943 -0.662971 GPRESSAVG: 44924500 -4.50835 -26.1054 -18.2464 -24.9983 -32.5661 -60.8954 -20.795 -59.349 -0.24426 TIMING: 44924500 CPU: 57853, 0.00926153/step Wall: 57853, 0.00926153/step, 13.0575 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44924500 1912.2309 10335.4648 6858.4534 94.1856 -81436.1087 698.9781 0.0000 0.0000 24248.2042 -37288.5918 308.1493 -61536.7960 -37112.3064 310.0816 -87.9935 -42.3537 350659.0333 -12.6698 -12.4396 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 147.31 -218.777 -58.882 -218.777 193.233 -34.4843 -58.882 -34.4843 586.101 GPRESSURE: 44925000 200.127 -301.414 -148.099 -466.282 172.735 87.9204 -145.282 -83.9701 657.612 PRESSAVG: 44925000 -13.7581 11.0664 -28.1125 11.0664 -18.0064 -39.5189 -28.1125 -39.5189 17.5408 GPRESSAVG: 44925000 -13.2222 12.02 -28.4715 10.215 -18.5543 -39.5806 -28.5252 -40.4019 16.086 TIMING: 44925000 CPU: 57857.6, 0.00924095/step Wall: 57857.6, 0.00924095/step, 13.0272 hours remaining, 3914.058594 MB of memory 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 1851.3156 10299.1631 6923.8429 90.8347 -81846.7064 873.6532 0.0000 0.0000 24067.2639 -37740.6330 305.8499 -61807.8969 -37568.4041 307.2471 308.8811 343.4913 349843.4843 -4.7412 -5.2302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44925000 PRESSURE: 44925500 -430.6 -201.707 -101.949 -201.707 547.585 93.4958 -101.949 93.4958 -59.7222 GPRESSURE: 44925500 -238.372 -92.8969 -128.073 -145.173 599.117 -29.2539 141.115 -96.1187 -240.074 PRESSAVG: 44925500 31.7402 15.4689 -14.9621 15.4689 -49.0901 -43.495 -14.9621 -43.495 -15.5661 GPRESSAVG: 44925500 31.8828 16.7191 -15.1831 16.0195 -49.4882 -44.1055 -15.6722 -43.4219 -16.6686 TIMING: 44925500 CPU: 57862.2, 0.00924009/step Wall: 57862.2, 0.00924009/step, 13.0247 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44925500 1863.7394 10377.5266 6913.5911 84.7071 -81531.0231 573.7631 0.0000 0.0000 24378.2494 -37339.4464 309.8020 -61717.6958 -37167.0859 307.8713 19.0876 40.2236 350252.5528 -10.9720 -11.4246 LDB: ============= START OF LOAD BALANCING ============== 57866.6 LDB: ============== END OF LOAD BALANCING =============== 57866.6 LDB: =============== DONE WITH MIGRATION ================ 57866.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57866.9 LDB: Largest compute 238 load 0.043468 is 13.3% of average load 0.327836 LDB: Average compute 0.011213 is 3.4% of average load 0.327836 LDB: TIME 57866.9 LOAD: AVG 0.327836 MAX 0.359725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57866.9 LOAD: AVG 0.327836 MAX 0.359725 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57866.9 LOAD: AVG 0.327836 MAX 0.345611 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57866.9 LDB: =============== DONE WITH MIGRATION ================ 57866.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44926000 -724.397 212.785 154.332 212.785 -302.808 -64.2999 154.332 -64.2999 -301.327 GPRESSURE: 44926000 -621.778 249.639 58.3284 190.446 -242.991 -128.713 11.6895 -36.3428 -408.003 PRESSAVG: 44926000 82.6744 6.98081 -27.296 6.98081 -12.6952 -25.8001 -27.296 -25.8001 32.7275 GPRESSAVG: 44926000 82.0946 7.07137 -27.5018 5.47746 -12.6106 -25.8411 -26.957 -24.4217 31.9937 TIMING: 44926000 CPU: 57866.9, 0.00929278/step Wall: 57866.9, 0.00929278/step, 13.0977 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44926000 1913.6473 10530.7011 6881.7503 87.2417 -81900.3452 725.0347 0.0000 0.0000 24344.8853 -37417.0848 309.3780 -61761.9702 -37236.9951 308.7620 -442.8440 -424.2573 351349.4325 34.2356 33.8259 PRESSURE: 44926500 -279.003 252.933 -96.5194 252.933 -735.275 74.3471 -96.5194 74.3471 -651.287 GPRESSURE: 44926500 -395.871 140.497 -136.153 115.254 -673.492 122.593 -41.4723 147.484 -564.388 PRESSAVG: 44926500 31.0308 -5.84882 12.8748 -5.84882 -69.0245 40.3339 12.8748 40.3339 13.0271 GPRESSAVG: 44926500 29.3338 -6.25856 11.6947 -6.90482 -69.1474 39.8495 12.3356 39.7583 14.8583 TIMING: 44926500 CPU: 57871.6, 0.00930944/step Wall: 57871.6, 0.00930944/step, 13.1199 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44926500 1871.4167 10419.5727 6915.6130 97.8621 -81356.1152 448.8546 0.0000 0.0000 24450.1008 -37152.6954 310.7151 -61602.7962 -36967.7915 308.9310 -555.1882 -544.5837 350710.7454 -8.3222 -8.3184 PRESSURE: 44927000 -147.378 280.781 15.2879 280.781 58.4668 105.322 15.2879 105.322 49.6403 GPRESSURE: 44927000 -61.2843 104.197 91.8725 193.853 66.0037 8.40497 283.558 183.007 20.6065 PRESSAVG: 44927000 39.3879 32.4998 37.785 32.4998 -21.1666 -28.1762 37.785 -28.1762 3.59119 GPRESSAVG: 44927000 40.0656 31.8594 37.9745 32.264 -23.5441 -27.4077 36.9908 -30.076 3.13725 TIMING: 44927000 CPU: 57876.2, 0.0093003/step Wall: 57876.2, 0.0093003/step, 13.1057 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44927000 1997.3168 10368.2710 6876.6684 88.7428 -81427.8464 506.6938 0.0000 0.0000 24410.1765 -37179.9770 310.2077 -61590.1535 -37000.0437 309.9636 -13.0903 8.4420 349734.2649 7.2708 6.5529 LDB: ============= START OF LOAD BALANCING ============== 57881.4 LDB: ============== END OF LOAD BALANCING =============== 57881.4 LDB: =============== DONE WITH MIGRATION ================ 57881.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57881.8 LDB: Largest compute 3084 load 0.043531 is 13.3% of average load 0.326497 LDB: Average compute 0.011203 is 3.4% of average load 0.326497 LDB: TIME 57881.8 LOAD: AVG 0.326497 MAX 0.360703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57881.8 LOAD: AVG 0.326497 MAX 0.360703 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57881.8 LOAD: AVG 0.326497 MAX 0.343618 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57881.8 LDB: =============== DONE WITH MIGRATION ================ 57881.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44927500 -404.813 -86.8443 -149.793 -86.8443 97.3358 195.17 -149.793 195.17 -344.95 GPRESSURE: 44927500 -334.851 -5.93675 -15.8044 41.6243 33.1884 73.2069 -102.667 30.4403 -348.475 PRESSAVG: 44927500 10.6677 55.5991 -28.0405 55.5991 -36.1432 -37.4359 -28.0405 -37.4359 27.1394 GPRESSAVG: 44927500 8.70768 54.7309 -27.6434 55.8886 -34.4446 -38.4682 -28.9409 -38.7594 26.3182 TIMING: 44927500 CPU: 57880.8, 0.00926244/step Wall: 57880.8, 0.00926245/step, 13.051 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44927500 1894.4018 10487.5985 6931.6210 85.0761 -81158.6233 499.7676 0.0000 0.0000 24423.6144 -36836.5440 310.3785 -61260.1584 -36660.8757 310.2183 -217.4759 -216.7126 351174.7801 0.5547 0.1938 PRESSURE: 44928000 31.946 83.3342 38.5797 83.3342 59.7595 102.313 38.5797 102.313 -130.87 GPRESSURE: 44928000 -103.519 165.649 -96.4589 -46.6546 173.856 85.498 107.247 28.7892 -39.814 PRESSAVG: 44928000 -18.2001 29.7446 -86.1179 29.7446 -42.5126 -32.5163 -86.1179 -32.5163 -2.33994 GPRESSAVG: 44928000 -16.2261 29.118 -86.3657 29.5736 -43.5438 -33.9137 -86.7321 -30.4285 -3.69635 TIMING: 44928000 CPU: 57885.5, 0.00931077/step Wall: 57885.5, 0.00931077/step, 13.1178 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44928000 1908.0160 10443.7168 6889.1945 90.4479 -81397.4942 625.8419 0.0000 0.0000 24277.3260 -37162.9511 308.5194 -61440.2771 -36979.8580 309.8241 -13.0547 10.1744 351607.0695 -21.0175 -21.1554 PRESSURE: 44928500 -160.704 26.9291 141.648 26.9291 95.7993 264.397 141.648 264.397 722.719 GPRESSURE: 44928500 -80.6908 202.916 11.6645 -172.285 128.536 276.305 29.1289 195.514 601.559 PRESSAVG: 44928500 -0.231326 -60.608 0.684403 -60.608 -29.096 11.9008 0.684403 11.9008 13.6058 GPRESSAVG: 44928500 -2.60803 -59.7889 -0.070507 -60.8948 -27.283 12.5753 2.94094 12.347 14.1557 TIMING: 44928500 CPU: 57890.2, 0.00937929/step Wall: 57890.2, 0.00937929/step, 13.2131 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44928500 1892.9872 10497.8712 6922.8105 95.7166 -81669.4290 719.1669 0.0000 0.0000 24394.7562 -37146.1204 310.0117 -61540.8766 -36968.4686 309.5295 219.2716 216.4680 349454.5839 -5.2405 -5.2451 LDB: ============= START OF LOAD BALANCING ============== 57896.4 LDB: ============== END OF LOAD BALANCING =============== 57896.4 LDB: =============== DONE WITH MIGRATION ================ 57896.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57896.7 LDB: Largest compute 732 load 0.043046 is 13.1% of average load 0.328993 LDB: Average compute 0.011258 is 3.4% of average load 0.328993 LDB: TIME 57896.8 LOAD: AVG 0.328993 MAX 0.355096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57896.8 LOAD: AVG 0.328993 MAX 0.355096 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57896.8 LOAD: AVG 0.328993 MAX 0.345857 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57896.8 LDB: =============== DONE WITH MIGRATION ================ 57896.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44929000 -747.749 -82.5201 34.6316 -82.5201 403.157 186.223 34.6316 186.223 -232.173 GPRESSURE: 44929000 -766.902 -126.475 215.406 -38.0254 428.829 353.019 69.7373 180.215 -188.7 PRESSAVG: 44929000 -11.2768 -20.6524 52.5424 -20.6524 54.0526 68.7757 52.5424 68.7757 1.97703 GPRESSAVG: 44929000 -10.2743 -21.7103 53.1775 -16.6453 55.2162 70.6583 53.0331 68.4069 1.44108 TIMING: 44929000 CPU: 57894.9, 0.00935963/step Wall: 57894.9, 0.00935964/step, 13.1841 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44929000 1912.4987 10581.5980 6966.8095 89.1092 -81367.2935 436.3729 0.0000 0.0000 24340.7200 -37040.1852 309.3250 -61380.9053 -36866.1804 309.7484 -192.2549 -175.5912 349841.1890 14.9176 15.4610 PRESSURE: 44929500 81.7688 135.937 -137.894 135.937 -265.056 -210.317 -137.894 -210.317 612.366 GPRESSURE: 44929500 96.6786 95.7349 -227.952 -107.631 -161.436 -205.852 -109.809 -141.498 550.382 PRESSAVG: 44929500 20.8001 3.69864 -1.28253 3.69864 -12.1912 72.343 -1.28253 72.343 -15.8652 GPRESSAVG: 44929500 19.7121 5.43117 -1.81047 2.41572 -13.4438 72.5549 -1.37336 71.6381 -16.5368 TIMING: 44929500 CPU: 57899.5, 0.00930604/step Wall: 57899.5, 0.00930604/step, 13.1073 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44929500 1891.1494 10484.3679 6930.0022 100.6570 -81684.3056 625.5872 0.0000 0.0000 24559.3273 -37093.2145 312.1031 -61652.5418 -36914.3899 311.1688 143.0261 161.8750 348359.5117 -2.4187 -3.4229 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 -260.945 -289.841 27.531 -289.841 22.9184 158.974 27.531 158.974 65.9758 GPRESSURE: 44930000 -157.028 -228.297 9.4824 -261.943 -60.1311 134.236 42.914 60.3863 130.812 PRESSAVG: 44930000 43.5687 13.1824 14.1233 13.1824 -9.02137 7.97819 14.1233 7.97819 22.1085 GPRESSAVG: 44930000 46.021 14.4324 14.3463 14.3705 -9.13774 8.57652 13.5283 7.21405 22.0507 TIMING: 44930000 CPU: 57904.2, 0.00935558/step Wall: 57904.2, 0.00935558/step, 13.1758 hours remaining, 3914.058594 MB of memory 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 1847.9540 10563.0542 6855.7608 82.7118 -81384.0313 550.5396 0.0000 0.0000 24668.1792 -36815.8318 313.4864 -61484.0110 -36642.4121 311.6598 -57.3504 -28.7822 349491.8708 18.8853 19.6447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44930000 PRESSURE: 44930500 167.73 -195.752 93.9961 -195.752 9.61185 -302.05 93.9961 -302.05 -50.5129 GPRESSURE: 44930500 116.51 -38.1612 -6.46586 25.0072 96.7764 -327.649 32.0464 -289.925 -102.912 PRESSAVG: 44930500 -50.2821 -11.1807 -57.4438 -11.1807 33.922 16.9784 -57.4438 16.9784 17.4794 GPRESSAVG: 44930500 -50.3816 -10.273 -56.63 -11.5843 33.7578 17.4203 -56.9692 16.2541 17.926 TIMING: 44930500 CPU: 57908.9, 0.00934168/step Wall: 57908.9, 0.00934168/step, 13.1549 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44930500 1968.8198 10471.7544 6897.7867 78.7734 -81586.6468 533.6932 0.0000 0.0000 24509.1189 -37126.7004 311.4651 -61635.8193 -36944.9684 311.2035 42.2762 36.7917 348665.4555 0.3731 0.4341 LDB: ============= START OF LOAD BALANCING ============== 57911.3 LDB: ============== END OF LOAD BALANCING =============== 57911.3 LDB: =============== DONE WITH MIGRATION ================ 57911.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57911.7 LDB: Largest compute 3084 load 0.042521 is 12.9% of average load 0.329316 LDB: Average compute 0.011254 is 3.4% of average load 0.329316 LDB: TIME 57911.7 LOAD: AVG 0.329316 MAX 0.352931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57911.7 LOAD: AVG 0.329316 MAX 0.352931 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57911.7 LOAD: AVG 0.329316 MAX 0.347155 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57911.7 LDB: =============== DONE WITH MIGRATION ================ 57911.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44931000 -1.19032 120.968 -138.458 120.968 450.097 -354.426 -138.458 -354.426 569.487 GPRESSURE: 44931000 81.1735 27.5732 -363.31 256.396 407.522 -243.621 -125.815 -197.689 563.964 PRESSAVG: 44931000 -4.68189 11.3478 -56.5081 11.3478 23.9883 10.2598 -56.5081 10.2598 -20.4705 GPRESSAVG: 44931000 -4.58418 10.6222 -56.4401 10.977 22.8846 11.1888 -54.2257 10.0427 -19.0663 TIMING: 44931000 CPU: 57913.5, 0.00928154/step Wall: 57913.5, 0.00928154/step, 13.0689 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44931000 1869.7487 10409.8884 6956.6203 83.9154 -81431.2161 674.7763 0.0000 0.0000 24423.0109 -37013.2561 310.3708 -61436.2669 -36839.7720 310.5010 339.4648 350.8865 349417.9235 -0.3880 -0.2553 PRESSURE: 44931500 6.54306 -95.552 -307.073 -95.552 454.501 144.363 -307.073 144.363 229.58 GPRESSURE: 44931500 70.9767 -188.004 -273.091 -128.068 514.136 292.747 -450.394 -136.715 215.633 PRESSAVG: 44931500 39.4886 -58.2313 -72.2574 -58.2313 -18.7904 34.3356 -72.2574 34.3356 25.5203 GPRESSAVG: 44931500 40.2821 -56.9201 -72.1324 -58.6206 -17.2099 34.2532 -71.4116 35.3815 22.7628 TIMING: 44931500 CPU: 57918.1, 0.00924729/step Wall: 57918.1, 0.00924729/step, 13.0194 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44931500 1885.6391 10379.0686 6969.3168 91.2949 -81166.3432 584.9529 0.0000 0.0000 24573.8335 -36682.2374 312.2875 -61256.0709 -36498.9205 311.4301 230.2080 266.9153 349645.3039 15.4062 15.2783 PRESSURE: 44932000 550.016 -42.2828 72.4219 -42.2828 655.596 -144.27 72.4219 -144.27 488.446 GPRESSURE: 44932000 560.564 -307.156 30.9905 -114.007 723.75 -181.723 97.9352 -182.338 525.104 PRESSAVG: 44932000 -38.5559 1.14053 -71.8842 1.14053 66.0187 48.051 -71.8842 48.051 -8.00294 GPRESSAVG: 44932000 -39.0421 0.444182 -72.0532 0.319405 64.9392 47.8915 -73.8715 48.2843 -6.96562 TIMING: 44932000 CPU: 57922.7, 0.00922712/step Wall: 57922.7, 0.00922712/step, 12.9897 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44932000 1911.5582 10385.6328 6944.2096 85.7185 -81309.8787 550.2773 0.0000 0.0000 24618.8297 -36813.6526 312.8593 -61432.4823 -36630.7036 311.2131 564.6861 603.1392 349928.5947 6.4866 6.3105 LDB: ============= START OF LOAD BALANCING ============== 57926.1 LDB: ============== END OF LOAD BALANCING =============== 57926.1 LDB: =============== DONE WITH MIGRATION ================ 57926.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57926.5 LDB: Largest compute 3084 load 0.045348 is 13.8% of average load 0.327794 LDB: Average compute 0.011208 is 3.4% of average load 0.327794 LDB: TIME 57926.5 LOAD: AVG 0.327794 MAX 0.351245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57926.5 LOAD: AVG 0.327794 MAX 0.351245 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57926.5 LOAD: AVG 0.327794 MAX 0.345602 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57926.5 LDB: =============== DONE WITH MIGRATION ================ 57926.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44932500 -54.2217 162.926 188.9 162.926 -84.9553 -89.2833 188.9 -89.2833 -236.47 GPRESSURE: 44932500 -84.6127 163.247 326.084 -55.1905 -94.7423 -177.25 -5.69972 -110.52 -196.772 PRESSAVG: 44932500 16.573 -16.0587 -18.6478 -16.0587 15.2979 26.8501 -18.6478 26.8501 -4.93581 GPRESSAVG: 44932500 14.996 -15.036 -17.12 -18.3767 15.9893 28.7261 -18.2568 26.8694 -6.25848 TIMING: 44932500 CPU: 57927.4, 0.00926189/step Wall: 57927.4, 0.00926189/step, 13.0374 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44932500 1938.2098 10440.2290 6860.5464 81.7068 -81188.7048 556.9384 0.0000 0.0000 24466.9906 -36844.0839 310.9297 -61311.0745 -36662.5178 311.2686 -125.2155 -125.3758 350986.2257 8.9784 8.2423 PRESSURE: 44933000 139.288 -162.732 378.63 -162.732 -130.147 -193.673 378.63 -193.673 -65.881 GPRESSURE: 44933000 7.09628 -208.727 286.058 -6.14314 -42.6461 -66.8776 264.935 -167.381 115.74 PRESSAVG: 44933000 86.4735 -40.8977 -4.23047 -40.8977 -70.2688 -18.074 -4.23047 -18.074 -16.0477 GPRESSAVG: 44933000 86.6665 -41.1107 -3.69182 -42.4371 -67.6147 -18.139 -3.8995 -18.1248 -16.5431 TIMING: 44933000 CPU: 57932, 0.00928963/step Wall: 57932, 0.00928963/step, 13.0752 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44933000 1910.5946 10446.6825 6973.6346 81.8581 -81214.8604 563.6786 0.0000 0.0000 24325.2568 -36913.1552 309.1285 -61238.4120 -36739.7436 310.1542 -18.9133 26.7301 350816.0628 0.0523 0.8362 PRESSURE: 44933500 -556.032 -118.673 -316.769 -118.673 94.3933 54.7556 -316.769 54.7556 222.88 GPRESSURE: 44933500 -389.482 -66.6194 -323.649 -57.8934 100.588 1.87747 -197.116 105.984 205.03 PRESSAVG: 44933500 -9.71425 -24.9002 -69.7338 -24.9002 6.39572 9.3693 -69.7338 9.3693 -7.85304 GPRESSAVG: 44933500 -9.1862 -25.9863 -68.4697 -24.614 4.68423 9.60887 -66.0631 9.78323 -8.46111 TIMING: 44933500 CPU: 57936.6, 0.00918073/step Wall: 57936.6, 0.00918073/step, 12.9206 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44933500 1923.7820 10349.8113 6841.7237 95.4305 -81286.8074 662.6678 0.0000 0.0000 24479.7821 -36933.6099 311.0923 -61413.3920 -36756.6120 310.1276 -79.5863 -27.9547 351650.3939 -3.7239 -4.3210 LDB: ============= START OF LOAD BALANCING ============== 57940.9 LDB: ============== END OF LOAD BALANCING =============== 57940.9 LDB: =============== DONE WITH MIGRATION ================ 57940.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57941.3 LDB: Largest compute 454 load 0.045284 is 13.8% of average load 0.328518 LDB: Average compute 0.011209 is 3.4% of average load 0.328518 LDB: TIME 57941.3 LOAD: AVG 0.328518 MAX 0.355643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57941.3 LOAD: AVG 0.328518 MAX 0.355643 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57941.3 LOAD: AVG 0.328518 MAX 0.34614 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57941.3 LDB: =============== DONE WITH MIGRATION ================ 57941.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44934000 138.96 133.015 150.244 133.015 -236.173 81.5825 150.244 81.5825 479.679 GPRESSURE: 44934000 84.0052 141.128 175.671 245.334 -50.2933 58.4424 18.8694 120.319 384.706 PRESSAVG: 44934000 -48.0816 -1.02541 -33.9439 -1.02541 20.7399 28.4109 -33.9439 28.4109 34.9936 GPRESSAVG: 44934000 -50.2541 -0.670978 -33.3526 -0.262634 20.1567 28.8214 -35.9058 27.3587 35.1366 TIMING: 44934000 CPU: 57941.2, 0.00923391/step Wall: 57941.2, 0.00923391/step, 12.9942 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44934000 1895.4178 10373.2343 6962.2295 100.5041 -81359.8801 610.1512 0.0000 0.0000 24458.0085 -36960.3348 310.8156 -61418.3433 -36775.4624 309.8929 127.4886 139.4725 350621.5809 2.5506 1.6798 PRESSURE: 44934500 -249.499 234.421 -154.229 234.421 -21.0322 30.3571 -154.229 30.3571 98.6603 GPRESSURE: 44934500 -125.582 380.712 -160.026 289.672 -104.177 33.5537 -83.8403 -73.6372 92.5015 PRESSAVG: 44934500 -55.0023 35.2904 3.03022 35.2904 52.656 44.3022 3.03022 44.3022 6.31839 GPRESSAVG: 44934500 -54.717 34.386 2.75231 34.9274 51.3131 42.6846 3.56209 45.3453 6.26123 TIMING: 44934500 CPU: 57945.8, 0.00922877/step Wall: 57945.8, 0.00922877/step, 12.9856 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44934500 1911.5623 10482.5665 6956.3750 90.4067 -81368.0480 496.7685 0.0000 0.0000 24430.9142 -36999.4548 310.4712 -61430.3690 -36830.3240 310.4565 -57.2904 -45.7525 349483.4149 1.3240 0.9525 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 42.2146 -34.3335 153.745 -34.3335 79.9212 -13.5657 153.745 -13.5657 -222.963 GPRESSURE: 44935000 58.2619 -148.977 172.732 -161.029 259.578 51.3232 146.578 69.6899 -373.069 PRESSAVG: 44935000 4.92824 49.9175 -65.7094 49.9175 18.5222 39.5499 -65.7094 39.5499 -15.2948 GPRESSAVG: 44935000 3.47897 49.4794 -67.0318 49.2001 19.3301 38.7971 -65.4801 39.1403 -15.0992 TIMING: 44935000 CPU: 57950.4, 0.00922868/step Wall: 57950.4, 0.00922868/step, 12.9842 hours remaining, 3914.058594 MB of memory 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 1948.3418 10329.9908 6949.2313 99.3760 -81520.0344 538.9132 0.0000 0.0000 24468.5699 -37185.6114 310.9498 -61654.1813 -37002.9484 309.5725 -33.6092 -18.4098 349216.0616 2.7185 2.5699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44935000 LDB: ============= START OF LOAD BALANCING ============== 57955.7 LDB: ============== END OF LOAD BALANCING =============== 57955.7 LDB: =============== DONE WITH MIGRATION ================ 57955.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57956.1 LDB: Largest compute 3084 load 0.047178 is 14.4% of average load 0.327357 LDB: Average compute 0.011222 is 3.4% of average load 0.327357 LDB: TIME 57956.1 LOAD: AVG 0.327357 MAX 0.351836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57956.1 LOAD: AVG 0.327357 MAX 0.351836 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57956.1 LOAD: AVG 0.327357 MAX 0.344982 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57956.1 LDB: =============== DONE WITH MIGRATION ================ 57956.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44935500 -540.655 146.483 67.1684 146.483 -623.035 -2.03517 67.1684 -2.03517 -151.505 GPRESSURE: 44935500 -461.437 -34.4988 11.5148 175.868 -556.256 40.3363 149.146 24.9853 -240.259 PRESSAVG: 44935500 -25.0683 48.8802 -39.0602 48.8802 4.46254 -1.80523 -39.0602 -1.80523 -10.3893 GPRESSAVG: 44935500 -24.1039 49.137 -39.0039 49.2919 4.90056 -0.454543 -38.2431 -2.78214 -10.2493 TIMING: 44935500 CPU: 57955.1, 0.00930155/step Wall: 57955.1, 0.00930155/step, 13.0855 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44935500 1916.4419 10377.4033 6991.1395 91.0961 -81332.7108 474.9826 0.0000 0.0000 24553.5224 -36928.1250 312.0294 -61481.6474 -36744.2617 310.0990 -438.3979 -419.3174 349917.4464 -10.3317 -9.8176 PRESSURE: 44936000 -152.981 -80.1347 366.164 -80.1347 -182.164 321.594 366.164 321.594 -150.902 GPRESSURE: 44936000 -193.67 103.936 202.827 -92.1906 -103.729 331.367 309.097 227.083 -189.698 PRESSAVG: 44936000 30.3245 -29.2507 -25.3676 -29.2507 -3.81132 73.8095 -25.3676 73.8095 19.2861 GPRESSAVG: 44936000 30.0436 -28.8564 -25.2071 -27.6877 -4.5678 72.5817 -24.5173 75.3013 19.2862 TIMING: 44936000 CPU: 57959.7, 0.00928177/step Wall: 57959.7, 0.00928177/step, 13.0564 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44936000 1887.1757 10457.1962 6931.9098 95.1751 -81419.4610 642.4650 0.0000 0.0000 24424.1283 -36981.4109 310.3850 -61405.5392 -36810.0875 311.0011 -162.0156 -162.3655 349628.2141 15.2664 14.9207 PRESSURE: 44936500 152.209 161.424 -187.308 161.424 179.032 -59.0196 -187.308 -59.0196 739.886 GPRESSURE: 44936500 98.782 233.727 -398.84 81.7858 328.668 -74.8769 -180.24 -23.9783 707.025 PRESSAVG: 44936500 -24.0436 53.7803 -30.3719 53.7803 56.4747 -21.7342 -30.3719 -21.7342 -20.0802 GPRESSAVG: 44936500 -23.3721 56.2278 -27.9879 52.7862 57.2843 -19.666 -30.7575 -21.3171 -20.4615 TIMING: 44936500 CPU: 57964.4, 0.00924995/step Wall: 57964.4, 0.00924994/step, 13.0103 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44936500 1945.4769 10342.3952 6908.3786 86.9003 -81349.5602 726.3860 0.0000 0.0000 24404.7508 -36935.2724 310.1387 -61340.0232 -36759.2779 310.0502 357.0425 378.1586 350433.5677 4.1169 4.4836 LDB: ============= START OF LOAD BALANCING ============== 57970.5 LDB: ============== END OF LOAD BALANCING =============== 57970.5 LDB: =============== DONE WITH MIGRATION ================ 57970.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57970.9 LDB: Largest compute 3084 load 0.046596 is 14.2% of average load 0.327654 LDB: Average compute 0.011193 is 3.4% of average load 0.327654 LDB: TIME 57970.9 LOAD: AVG 0.327654 MAX 0.355853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57970.9 LOAD: AVG 0.327654 MAX 0.355853 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57970.9 LOAD: AVG 0.327654 MAX 0.345037 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57970.9 LDB: =============== DONE WITH MIGRATION ================ 57970.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44937000 -44.2718 36.545 119.12 36.545 -98.1538 -42.3823 119.12 -42.3823 -70.6741 GPRESSURE: 44937000 -47.319 -50.1606 99.7913 40.5896 -103.324 -111.312 129.759 58.2697 -82.4847 PRESSAVG: 44937000 -0.249534 -7.23744 -69.7013 -7.23744 93.5247 -6.46657 -69.7013 -6.46657 4.19146 GPRESSAVG: 44937000 1.68483 -5.7334 -69.8636 -5.41227 92.91 -6.91565 -68.6766 -8.01996 3.52709 TIMING: 44937000 CPU: 57969, 0.00926983/step Wall: 57969, 0.00926983/step, 13.037 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44937000 1911.5127 10394.0790 6873.3253 117.7076 -81444.7395 723.3790 0.0000 0.0000 24413.0567 -37011.6792 310.2443 -61424.7359 -36836.6998 310.4679 -71.0332 -77.7092 351057.4905 32.4889 32.7073 PRESSURE: 44937500 -48.956 46.4396 372.637 46.4396 -191.17 -81.872 372.637 -81.872 -106.761 GPRESSURE: 44937500 57.4162 221.463 281.862 159.784 -210.944 -140.316 227.456 -119.046 -67.4693 PRESSAVG: 44937500 1.62486 -25.4819 5.9132 -25.4819 30.2584 -43.6288 5.9132 -43.6288 -15.0411 GPRESSAVG: 44937500 1.31162 -26.9065 5.47324 -24.7086 30.2817 -42.7939 3.51497 -43.9307 -14.3238 TIMING: 44937500 CPU: 57973.6, 0.0092417/step Wall: 57973.6, 0.0092417/step, 12.9961 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44937500 1848.6354 10381.0615 6946.9671 84.1963 -81046.0312 467.2464 0.0000 0.0000 24323.7485 -36994.1760 309.1094 -61317.9245 -36813.6385 309.9525 -115.6288 -73.6657 351674.6938 5.6141 5.7565 PRESSURE: 44938000 -426.229 -2.89415 -12.5668 -2.89415 -513.304 -199.45 -12.5668 -199.45 183.472 GPRESSURE: 44938000 -425.88 -66.1734 -8.665 -13.7468 -310.077 -312.169 -158.422 -158.402 64.6069 PRESSAVG: 44938000 -72.766 3.53701 0.0450128 3.53701 70.6209 -84.379 0.0450128 -84.379 -9.64456 GPRESSAVG: 44938000 -73.1728 3.40013 0.0768013 2.43488 71.1512 -86.6943 2.17176 -83.1964 -9.9062 TIMING: 44938000 CPU: 57978.3, 0.00925951/step Wall: 57978.3, 0.00925951/step, 13.0199 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44938000 1899.1262 10440.8056 6893.5482 87.9374 -81498.7226 751.8010 0.0000 0.0000 24379.8931 -37045.6112 309.8229 -61425.5042 -36872.0426 310.0109 -252.0202 -223.7833 350604.3229 -3.9299 -3.9759 PRESSURE: 44938500 -178.007 466.161 -253.372 466.161 -216.463 -419.929 -253.372 -419.929 -115.16 GPRESSURE: 44938500 -135.311 473.932 -343.21 211.865 -402.515 -350.036 -239.814 -529.842 16.2745 PRESSAVG: 44938500 -37.5381 35.0801 -68.7846 35.0801 85.077 -93.2999 -68.7846 -93.2999 13.9891 GPRESSAVG: 44938500 -38.9316 34.0721 -66.1825 34.1437 85.753 -93.582 -68.6327 -94.697 14.2172 TIMING: 44938500 CPU: 57982.9, 0.00923633/step Wall: 57982.9, 0.00923633/step, 12.986 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44938500 1864.5183 10500.5194 6893.6798 76.7836 -81303.6232 498.0052 0.0000 0.0000 24549.5233 -36920.5937 311.9785 -61470.1170 -36734.1827 310.9852 -169.8766 -173.8506 350191.7325 20.5093 20.3462 LDB: ============= START OF LOAD BALANCING ============== 57985.3 LDB: ============== END OF LOAD BALANCING =============== 57985.3 LDB: =============== DONE WITH MIGRATION ================ 57985.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57985.7 LDB: Largest compute 3083 load 0.043318 is 13.2% of average load 0.329273 LDB: Average compute 0.011244 is 3.4% of average load 0.329273 LDB: TIME 57985.7 LOAD: AVG 0.329273 MAX 0.362619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 57985.7 LOAD: AVG 0.329273 MAX 0.362619 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 57985.7 LOAD: AVG 0.329273 MAX 0.347096 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 57985.7 LDB: =============== DONE WITH MIGRATION ================ 57985.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44939000 54.6832 -220.167 -99.6935 -220.167 215.96 -373.159 -99.6935 -373.159 -126.921 GPRESSURE: 44939000 129.005 -211.242 -72.7454 -100.323 281.719 -486.904 -102.274 -406.419 -241.73 PRESSAVG: 44939000 -36.1289 11.8863 -93.4133 11.8863 52.8882 -36.2608 -93.4133 -36.2608 45.1895 GPRESSAVG: 44939000 -36.7462 11.9349 -93.4422 12.293 51.6429 -36.9039 -93.1243 -36.4043 42.5726 TIMING: 44939000 CPU: 57987.5, 0.00931582/step Wall: 57987.5, 0.00931582/step, 13.0965 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44939000 1919.5223 10338.8342 6900.5073 84.5789 -81378.7629 550.1990 0.0000 0.0000 24683.9376 -36901.1836 313.6867 -61585.1212 -36699.7782 310.9451 47.9075 56.3316 349196.0278 20.6496 19.1564 PRESSURE: 44939500 -409.102 110.674 217.211 110.674 -356.341 92.9734 217.211 92.9734 -481.388 GPRESSURE: 44939500 -606.052 115.571 45.9731 147.643 -305.803 184.995 266.898 29.0297 -257.401 PRESSAVG: 44939500 -67.6595 36.9492 -14.8246 36.9492 88.5763 15.7744 -14.8246 15.7744 11.3157 GPRESSAVG: 44939500 -69.0446 36.6269 -12.7908 35.796 88.7102 16.0154 -11.9887 17.7534 12.8026 TIMING: 44939500 CPU: 57992.2, 0.0092981/step Wall: 57992.2, 0.00929811/step, 13.0703 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44939500 1913.3489 10459.7843 6949.0145 99.9692 -81268.1426 517.4541 0.0000 0.0000 24378.9066 -36949.6650 309.8103 -61328.5716 -36775.5720 311.9372 -415.6100 -389.7520 351109.7404 10.7442 10.8227 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 721.457 281.78 -118.461 281.78 36.496 -340.428 -118.461 -340.428 174.44 GPRESSURE: 44940000 843.443 384.152 -180.949 248.542 -39.8907 -308.567 -87.6182 -247.58 195.34 PRESSAVG: 44940000 -8.35531 39.7032 11.0499 39.7032 40.5054 -42.7848 11.0499 -42.7848 7.48688 GPRESSAVG: 44940000 -8.07806 38.6993 10.7129 42.7716 40.8164 -42.7197 10.5461 -43.8999 5.62592 TIMING: 44940000 CPU: 57996.9, 0.00945919/step Wall: 57996.9, 0.00945919/step, 13.2954 hours remaining, 3914.058594 MB of memory 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 1957.4676 10363.1342 6967.2512 94.5106 -81655.4030 907.9091 0.0000 0.0000 24471.1107 -36894.0196 310.9821 -61365.1303 -36708.8624 310.6879 310.7976 332.9642 348940.6746 13.2123 12.7881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44940000 LDB: ============= START OF LOAD BALANCING ============== 58000.3 LDB: ============== END OF LOAD BALANCING =============== 58000.3 LDB: =============== DONE WITH MIGRATION ================ 58000.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58000.7 LDB: Largest compute 3084 load 0.043213 is 13.2% of average load 0.327569 LDB: Average compute 0.011217 is 3.4% of average load 0.327569 LDB: TIME 58000.7 LOAD: AVG 0.327569 MAX 0.359894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58000.7 LOAD: AVG 0.327569 MAX 0.359894 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58000.7 LOAD: AVG 0.327569 MAX 0.34513 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58000.7 LDB: =============== DONE WITH MIGRATION ================ 58000.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44940500 -190.012 166.901 -352.229 166.901 69.396 304.206 -352.229 304.206 161.673 GPRESSURE: 44940500 -45.7488 47.9764 -282.144 -20.0586 -10.2418 294.601 -237.157 245.1 156.993 PRESSAVG: 44940500 -30.1127 7.84128 -47.2143 7.84128 11.4587 -8.19723 -47.2143 -8.19723 29.2539 GPRESSAVG: 44940500 -29.9962 4.50714 -47.2066 5.66013 11.7915 -7.81222 -47.1455 -8.98487 31.2119 TIMING: 44940500 CPU: 58001.6, 0.00932126/step Wall: 58001.6, 0.00932126/step, 13.1003 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44940500 1907.8158 10362.8726 6899.4622 89.6561 -80931.4859 673.7179 0.0000 0.0000 24245.8561 -36752.1052 308.1195 -60997.9613 -36576.8744 311.0943 13.6858 33.6676 352908.2773 3.5333 4.3357 PRESSURE: 44941000 246.942 -16.6636 -115.215 -16.6636 -44.8227 -322.916 -115.215 -322.916 -226.16 GPRESSURE: 44941000 189.244 -27.6104 -82.9127 -65.768 -47.7787 -306.394 -1.75893 -275.417 -40.7525 PRESSAVG: 44941000 -5.94297 12.9739 -26.1136 12.9739 -9.37692 -64.0911 -26.1136 -64.0911 -8.44583 GPRESSAVG: 44941000 -5.52254 15.4025 -28.5748 13.3361 -10.3769 -63.2446 -25.9345 -64.1376 -6.74276 TIMING: 44941000 CPU: 58006.2, 0.00923062/step Wall: 58006.2, 0.00923062/step, 12.9716 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44941000 1872.8077 10423.7556 6862.1242 100.3068 -81129.0377 585.7168 0.0000 0.0000 24386.5910 -36897.7357 309.9080 -61284.3267 -36708.7694 310.9530 -8.0136 33.5710 351526.1388 -7.9219 -7.5474 PRESSURE: 44941500 -18.1337 191.588 212.871 191.588 225.157 140.196 212.871 140.196 -321.655 GPRESSURE: 44941500 -39.3094 86.7114 375.851 75.0221 346.797 149.055 143.796 82.8506 -326.54 PRESSAVG: 44941500 -26.8403 -17.6626 10.648 -17.6626 14.056 -43.0895 10.648 -43.0895 12.3443 GPRESSAVG: 44941500 -25.6845 -16.5069 10.3278 -17.832 13.9585 -44.4345 11.0211 -44.8027 12.8323 TIMING: 44941500 CPU: 58010.8, 0.00930691/step Wall: 58010.8, 0.00930691/step, 13.0775 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44941500 1947.1919 10466.5248 6836.6304 89.8708 -81429.8909 598.3232 0.0000 0.0000 24646.5478 -36844.8020 313.2115 -61491.3498 -36660.2597 310.5977 -38.2105 -6.3508 349938.1748 -0.1467 0.3688 LDB: ============= START OF LOAD BALANCING ============== 58015.2 LDB: ============== END OF LOAD BALANCING =============== 58015.2 LDB: =============== DONE WITH MIGRATION ================ 58015.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58015.5 LDB: Largest compute 3084 load 0.045093 is 13.7% of average load 0.328049 LDB: Average compute 0.011203 is 3.4% of average load 0.328049 LDB: TIME 58015.5 LOAD: AVG 0.328049 MAX 0.355734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58015.5 LOAD: AVG 0.328049 MAX 0.355734 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58015.5 LOAD: AVG 0.328049 MAX 0.345886 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58015.5 LDB: =============== DONE WITH MIGRATION ================ 58015.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44942000 -285.107 -130.211 -249.907 -130.211 -574.035 239.06 -249.907 239.06 -641.899 GPRESSURE: 44942000 -450.264 -45.7665 -256.557 -90.5402 -528.185 156.45 -224.337 122.926 -473.498 PRESSAVG: 44942000 -56.7577 -4.55389 0.00442223 -4.55389 31.2557 -65.8204 0.00442224 -65.8204 -7.02108 GPRESSAVG: 44942000 -57.239 -4.60572 0.0737565 -5.33859 33.6697 -64.898 0.0392491 -64.6363 -6.89482 TIMING: 44942000 CPU: 58015.5, 0.00932886/step Wall: 58015.5, 0.00932886/step, 13.107 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44942000 1901.6667 10466.0325 6960.0706 91.8790 -81153.0253 437.8955 0.0000 0.0000 24332.8937 -36962.5872 309.2256 -61295.4810 -36780.6621 311.3152 -500.3472 -483.9825 351793.1190 -10.8410 -10.1547 PRESSURE: 44942500 -181.408 -21.2642 325.497 -21.2642 -184.931 -101.025 325.497 -101.025 -313.918 GPRESSURE: 44942500 -107.632 -42.2447 246.506 -76.8785 -141.408 -114.177 168.623 -77.2132 -306.393 PRESSAVG: 44942500 26.8934 14.4045 64.3741 14.4045 -46.428 -12.5292 64.3741 -12.5292 -21.6819 GPRESSAVG: 44942500 28.5071 16.0657 64.7371 15.9108 -46.6463 -14.2253 63.41 -13.2233 -22.3735 TIMING: 44942500 CPU: 58020.1, 0.00925194/step Wall: 58020.1, 0.00925194/step, 12.9977 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44942500 2009.5332 10382.8761 6872.0824 87.2314 -81322.1708 535.8812 0.0000 0.0000 24314.5307 -37120.0358 308.9922 -61434.5665 -36949.2239 309.7564 -226.7525 -185.1443 351192.1102 -13.7388 -13.5042 PRESSURE: 44943000 37.8822 37.7671 34.3513 37.7671 -375.57 179.993 34.3513 179.993 -245.513 GPRESSURE: 44943000 22.3174 50.4114 106.126 -102.779 -251.299 52.6621 129.587 170.405 -274.975 PRESSAVG: 44943000 9.74992 52.0053 0.391334 52.0053 -47.136 -24.128 0.391334 -24.128 1.19966 GPRESSAVG: 44943000 9.45605 51.7777 -0.604084 52.0319 -46.4983 -24.044 2.39358 -26.2379 1.2838 TIMING: 44943000 CPU: 58024.7, 0.00919917/step Wall: 58024.7, 0.00919917/step, 12.9223 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44943000 1930.0376 10572.6080 6904.0613 91.3792 -81389.2571 585.4009 0.0000 0.0000 24154.8565 -37150.9136 306.9631 -61305.7701 -36981.9435 309.0453 -194.4001 -167.9857 351097.3696 -12.0622 -11.9195 LDB: ============= START OF LOAD BALANCING ============== 58030 LDB: ============== END OF LOAD BALANCING =============== 58030 LDB: =============== DONE WITH MIGRATION ================ 58030 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58030.3 LDB: Largest compute 3084 load 0.045711 is 14.0% of average load 0.327500 LDB: Average compute 0.011206 is 3.4% of average load 0.327500 LDB: TIME 58030.3 LOAD: AVG 0.3275 MAX 0.353898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58030.3 LOAD: AVG 0.3275 MAX 0.353898 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58030.3 LOAD: AVG 0.3275 MAX 0.344479 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58030.3 LDB: =============== DONE WITH MIGRATION ================ 58030.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44943500 21.4004 91.9623 67.9162 91.9623 -148.687 -85.9007 67.9162 -85.9007 -524.137 GPRESSURE: 44943500 -17.4617 181.964 31.4036 -30.6255 -180.288 -176.317 -10.2161 -54.2007 -398.589 PRESSAVG: 44943500 0.897795 52.4132 -24.3294 52.4132 2.537 -10.7679 -24.3294 -10.7679 17.6132 GPRESSAVG: 44943500 1.77239 54.64 -24.7877 53.2922 2.00607 -11.4749 -25.6036 -9.75365 16.3588 TIMING: 44943500 CPU: 58029.4, 0.00926228/step Wall: 58029.4, 0.00926228/step, 13.0096 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44943500 1920.8052 10411.6024 6914.2093 85.1150 -81607.2936 687.9971 0.0000 0.0000 24369.5567 -37218.0078 309.6915 -61587.5645 -37035.6257 309.9462 -217.1412 -198.7794 351640.1779 7.0160 6.7124 PRESSURE: 44944000 -97.0935 327.006 187.059 327.006 -141.256 107.013 187.059 107.013 200.213 GPRESSURE: 44944000 -59.4912 148.512 173.663 394.234 -181.073 216.673 73.8851 -135.348 301.772 PRESSAVG: 44944000 -69.7987 93.4693 -66.7428 93.4693 29.2093 -44.2977 -66.7428 -44.2977 -9.72356 GPRESSAVG: 44944000 -71.3165 94.356 -66.3815 91.6052 29.461 -47.3326 -67.2432 -46.1479 -9.24302 TIMING: 44944000 CPU: 58033.9, 0.00918566/step Wall: 58033.9, 0.00918566/step, 12.9007 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44944000 1902.3441 10494.0504 6903.7904 93.6154 -81587.4912 715.6021 0.0000 0.0000 24533.6015 -36944.4873 311.7762 -61478.0888 -36769.5824 310.5623 -12.7123 20.4027 350913.6937 -16.7710 -17.0328 PRESSURE: 44944500 -219.986 -118.983 75.7737 -118.983 180.982 -117.153 75.7737 -117.153 -331.894 GPRESSURE: 44944500 -281.193 -116.103 161.599 -133.737 359.362 -49.2323 93.953 -248.95 -388.805 PRESSAVG: 44944500 70.2946 -8.74282 -20.482 -8.74282 -14.9125 -45.09 -20.482 -45.09 37.7571 GPRESSAVG: 44944500 68.6058 -10.913 -20.8884 -8.98438 -14.5676 -44.0825 -21.2599 -45.5468 37.0789 TIMING: 44944500 CPU: 58038.6, 0.00922191/step Wall: 58038.6, 0.00922191/step, 12.9504 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44944500 1892.9596 10280.9182 6939.6606 95.9576 -81357.4799 668.6056 0.0000 0.0000 24300.9889 -37178.3894 308.8201 -61479.3783 -37001.0182 311.0350 -123.6327 -103.5453 350180.4233 31.0464 30.3724 LDB: ============= START OF LOAD BALANCING ============== 58044.7 LDB: ============== END OF LOAD BALANCING =============== 58044.7 LDB: =============== DONE WITH MIGRATION ================ 58044.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58045.1 LDB: Largest compute 1184 load 0.045628 is 13.9% of average load 0.327424 LDB: Average compute 0.011220 is 3.4% of average load 0.327424 LDB: TIME 58045.1 LOAD: AVG 0.327424 MAX 0.35403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58045.1 LOAD: AVG 0.327424 MAX 0.35403 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58045.1 LOAD: AVG 0.327424 MAX 0.344381 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58045.1 LDB: =============== DONE WITH MIGRATION ================ 58045.1 Info: useSync: 1 useProxySync: 0 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 -500.272 395.395 -141.301 395.395 -235.468 -197.321 -141.301 -197.321 -604.298 GPRESSURE: 44945000 -406.65 159.48 -71.9656 451.509 -342.38 -206.002 -200.56 -101.159 -519.038 PRESSAVG: 44945000 33.4699 -5.4096 11.968 -5.4096 -18.4195 3.27125 11.968 3.27125 -29.0672 GPRESSAVG: 44945000 32.5936 -2.56683 12.2917 -8.81804 -16.7582 2.86254 11.2517 5.34658 -29.5239 TIMING: 44945000 CPU: 58043.2, 0.00930732/step Wall: 58043.2, 0.00930732/step, 13.069 hours remaining, 3914.058594 MB of memory 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 1895.8201 10464.7933 6958.0659 99.1161 -81502.5593 608.7942 0.0000 0.0000 24216.6913 -37259.2784 307.7489 -61475.9697 -37087.1590 309.0117 -446.6793 -422.6894 350748.1313 -4.6723 -4.5629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44945000 PRESSURE: 44945500 -242.264 -40.0981 -104.292 -40.0981 -127.944 -180.192 -104.292 -180.192 140.336 GPRESSURE: 44945500 -189.729 147.126 -41.9122 24.5825 -47.067 -134.75 -39.2658 -221.977 34.3435 PRESSAVG: 44945500 44.7951 -15.2055 -16.7652 -15.2055 -29.8206 -63.4361 -16.7652 -63.4361 -20.3344 GPRESSAVG: 44945500 44.706 -15.1517 -16.9092 -14.8691 -27.1412 -63.5564 -17.1441 -62.0876 -20.3035 TIMING: 44945500 CPU: 58047.8, 0.00925983/step Wall: 58047.8, 0.00925983/step, 13.0011 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44945500 1924.5989 10325.6155 6925.6773 89.0147 -81582.1613 807.5339 0.0000 0.0000 24368.4232 -37141.2979 309.6771 -61509.7210 -36961.6647 309.4572 -76.6241 -67.4841 351459.2076 -1.7866 -0.9129 PRESSURE: 44946000 221.191 45.7851 10.3435 45.7851 244.033 241.207 10.3435 241.207 -583.929 GPRESSURE: 44946000 184.242 186.232 -146.545 -32.4108 210.156 215.318 -9.92986 99.7465 -465.585 PRESSAVG: 44946000 111.684 -61.5749 -8.73792 -61.5749 -53.1586 -43.9465 -8.73792 -43.9465 20.0974 GPRESSAVG: 44946000 114.097 -60.314 -7.16876 -64.1208 -54.9109 -45.6709 -10.1914 -42.9733 19.8709 TIMING: 44946000 CPU: 58052.5, 0.00921593/step Wall: 58052.5, 0.00921593/step, 12.9381 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44946000 1953.6656 10382.3130 6970.1322 88.5652 -81637.2964 659.2847 0.0000 0.0000 24416.9691 -37166.3667 310.2940 -61583.3358 -36991.9603 309.7069 -39.5683 -23.7287 351199.1303 26.2075 26.3525 PRESSURE: 44946500 -108.73 -210.851 469.117 -210.851 178.136 30.7241 469.117 30.7241 335.95 GPRESSURE: 44946500 71.6627 -125.813 357.516 -36.6628 80.5087 66.6447 511.899 92.4824 327.466 PRESSAVG: 44946500 40.9793 18.0853 -29.436 18.0853 -26.6743 5.23819 -29.436 5.23819 23.0054 GPRESSAVG: 44946500 40.9801 19.1801 -27.8422 18.7982 -28.7883 7.04147 -25.872 4.77414 24.9706 TIMING: 44946500 CPU: 58057.1, 0.00929272/step Wall: 58057.1, 0.00929272/step, 13.0447 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44946500 1880.7936 10375.1182 6915.3517 96.4150 -81380.1548 665.1628 0.0000 0.0000 24558.3968 -36888.9166 312.0913 -61447.3135 -36701.1216 310.6461 135.1187 159.8792 350776.7569 12.4368 12.3875 LDB: ============= START OF LOAD BALANCING ============== 58059.6 LDB: ============== END OF LOAD BALANCING =============== 58059.6 LDB: =============== DONE WITH MIGRATION ================ 58059.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58059.9 LDB: Largest compute 732 load 0.044132 is 13.4% of average load 0.328241 LDB: Average compute 0.011202 is 3.4% of average load 0.328241 LDB: TIME 58059.9 LOAD: AVG 0.328241 MAX 0.347303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58059.9 LOAD: AVG 0.328241 MAX 0.347303 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58059.9 LOAD: AVG 0.328241 MAX 0.346067 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58059.9 LDB: =============== DONE WITH MIGRATION ================ 58059.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44947000 203.448 44.7532 -125.764 44.7532 117.089 -183.146 -125.764 -183.146 -146.166 GPRESSURE: 44947000 198.489 -6.88505 -93.4581 147.589 112.455 -211.034 -189.41 -92.0877 -15.9899 PRESSAVG: 44947000 -35.1348 -39.1829 8.87126 -39.1829 -4.60138 -110.352 8.87126 -110.352 -23.461 GPRESSAVG: 44947000 -33.8268 -36.6739 10.2895 -39.6435 -4.37311 -111.016 5.77055 -110.068 -25.4761 TIMING: 44947000 CPU: 58061.7, 0.00928095/step Wall: 58061.7, 0.00928095/step, 13.0268 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44947000 1947.7144 10451.5925 6952.8873 97.1140 -81597.2297 780.7053 0.0000 0.0000 24492.0433 -36875.1730 311.2481 -61367.2162 -36693.9115 310.5397 58.1235 98.3182 350063.2675 -21.0657 -21.2253 PRESSURE: 44947500 -7.08302 334.641 98.086 334.641 163.709 -91.9715 98.086 -91.9715 -68.4501 GPRESSURE: 44947500 159.417 365.773 49.0676 78.5445 52.8 -169.517 103.618 -243.871 -57.1221 PRESSAVG: 44947500 -12.2324 -23.3748 -17.5354 -23.3748 -5.10759 -47.9997 -17.5354 -47.9997 8.48065 GPRESSAVG: 44947500 -12.2576 -23.6633 -17.8329 -22.8863 -4.16701 -48.1878 -16.7656 -49.0423 8.63138 TIMING: 44947500 CPU: 58066.4, 0.00923217/step Wall: 58066.4, 0.00923217/step, 12.9571 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44947500 1893.3167 10503.1983 6942.8654 84.1537 -81506.8420 740.2240 0.0000 0.0000 24555.0362 -36788.0476 312.0486 -61343.0838 -36607.6707 311.6840 29.3920 51.6984 350262.3599 -2.9531 -2.5977 PRESSURE: 44948000 -104.639 -108.106 -43.7912 -108.106 373.919 -184.442 -43.7912 -184.442 205.225 GPRESSURE: 44948000 41.0507 98.7543 -114.603 -14.4207 235.397 -85.9113 -53.5538 -232.204 233.907 PRESSAVG: 44948000 -19.6263 -11.2987 -14.7178 -11.2987 25.0578 -40.0043 -14.7178 -40.0043 15.9922 GPRESSAVG: 44948000 -19.6373 -10.156 -14.3911 -11.5598 24.7057 -40.775 -14.492 -38.7014 15.4371 TIMING: 44948000 CPU: 58071, 0.00920321/step Wall: 58071, 0.00920321/step, 12.9152 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44948000 1915.7638 10468.1064 6938.8945 86.2534 -81751.6478 916.7834 0.0000 0.0000 24316.1093 -37109.7370 309.0123 -61425.8463 -36940.5212 311.4403 158.1684 170.1181 350403.9359 7.1412 6.8352 LDB: ============= START OF LOAD BALANCING ============== 58074.3 LDB: ============== END OF LOAD BALANCING =============== 58074.3 LDB: =============== DONE WITH MIGRATION ================ 58074.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58074.7 LDB: Largest compute 732 load 0.043694 is 13.3% of average load 0.328096 LDB: Average compute 0.011193 is 3.4% of average load 0.328096 LDB: TIME 58074.7 LOAD: AVG 0.328096 MAX 0.359981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58074.7 LOAD: AVG 0.328096 MAX 0.359981 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58074.7 LOAD: AVG 0.328096 MAX 0.345615 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58074.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58074.7 PRESSURE: 44948500 -209.744 -107.679 -168.753 -107.679 -35.4018 225.456 -168.753 225.456 -242.619 GPRESSURE: 44948500 -161.025 -73.2533 72.3684 -7.4014 12.3283 439.271 -175.573 233.039 -256.612 PRESSAVG: 44948500 -40.0403 -45.1776 23.7813 -45.1776 53.7564 -64.5439 23.7813 -64.5439 -2.40726 GPRESSAVG: 44948500 -39.9506 -43.0869 24.8672 -44.6394 54.4269 -62.8529 24.0818 -65.1115 -4.13341 TIMING: 44948500 CPU: 58075.6, 0.00924444/step Wall: 58075.6, 0.00924444/step, 12.9717 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44948500 1939.5463 10461.8379 6907.7248 80.2351 -81149.0021 425.4823 0.0000 0.0000 24408.9290 -36925.2468 310.1918 -61334.1758 -36750.4524 310.3535 -162.5882 -135.1026 350999.3082 3.7696 3.4476 PRESSURE: 44949000 272.599 -23.7733 24.9108 -23.7733 34.7966 -166.987 24.9108 -166.987 -47.328 GPRESSURE: 44949000 403.251 -136.144 85.5706 -42.5279 91.6193 -182.218 33.2357 -183.433 -103.79 PRESSAVG: 44949000 -10.539 -6.02091 2.28251 -6.02091 -17.9022 -44.9449 2.28251 -44.9449 3.30897 GPRESSAVG: 44949000 -9.42301 -8.68612 1.83429 -4.50291 -19.148 -44.8303 1.6983 -46.7535 2.88121 TIMING: 44949000 CPU: 58080.2, 0.00924364/step Wall: 58080.2, 0.00924364/step, 12.9693 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44949000 1888.2466 10417.5076 6904.6060 89.3004 -81578.7960 803.3140 0.0000 0.0000 24422.6199 -37053.2015 310.3658 -61475.8214 -36879.2462 310.7837 86.6893 130.3599 349971.1863 -8.3774 -8.5633 PRESSURE: 44949500 -9.29595 -8.45746 -256.558 -8.45746 322.452 -135.737 -256.558 -135.737 -593.297 GPRESSURE: 44949500 168.33 19.4669 -291.979 -142.066 239.572 -217.043 -118.296 -204.322 -597.247 PRESSAVG: 44949500 20.6274 24.2548 -74.1288 24.2548 24.1699 -70.9645 -74.1288 -70.9645 -16.7861 GPRESSAVG: 44949500 20.774 23.2806 -75.5548 23.0026 24.8884 -70.9913 -70.6914 -69.5486 -17.0467 TIMING: 44949500 CPU: 58084.8, 0.0092459/step Wall: 58084.8, 0.0092459/step, 12.9712 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44949500 1916.9537 10252.2204 6889.3315 86.6346 -81128.1950 642.5916 0.0000 0.0000 24553.7349 -36786.7282 312.0321 -61340.4631 -36601.3200 310.6691 -93.3803 -63.1147 352023.5546 9.3371 9.5386 LDB: ============= START OF LOAD BALANCING ============== 58089.1 LDB: ============== END OF LOAD BALANCING =============== 58089.1 LDB: =============== DONE WITH MIGRATION ================ 58089.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58089.5 LDB: Largest compute 454 load 0.046657 is 14.3% of average load 0.327351 LDB: Average compute 0.011163 is 3.4% of average load 0.327351 LDB: TIME 58089.5 LOAD: AVG 0.327351 MAX 0.349569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58089.5 LOAD: AVG 0.327351 MAX 0.349569 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58089.5 LOAD: AVG 0.327351 MAX 0.345158 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58089.5 LDB: =============== DONE WITH MIGRATION ================ 58089.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44950000 -122.373 277.819 208.271 277.819 157.164 -269.284 208.271 -269.284 -166.038 GPRESSURE: 44950000 -41.4271 266.824 150.483 157.848 49.0977 -184.252 206.433 -95.2195 -88.6596 PRESSAVG: 44950000 6.99984 -20.7141 -9.19602 -20.7141 32.9161 -48.9808 -9.19602 -48.9808 -31.9047 GPRESSAVG: 44950000 7.83168 -22.463 -7.6352 -20.6828 32.6231 -49.0377 -10.4721 -51.3425 -30.5709 TIMING: 44950000 CPU: 58089.5, 0.00927002/step Wall: 58089.5, 0.00927002/step, 13.0038 hours remaining, 3914.058594 MB of memory 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 1875.9317 10396.8861 6924.1832 78.0310 -81264.1912 591.0514 0.0000 0.0000 24497.7211 -36900.3867 311.3202 -61398.1078 -36710.3566 310.6525 -43.7491 -26.9963 351744.0730 2.6704 3.2946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44950000 WRITING COORDINATES TO DCD FILE AT STEP 44950000 WRITING COORDINATES TO RESTART FILE AT STEP 44950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44950500 487.457 105.873 -9.17595 105.873 -444.831 -299.096 -9.17595 -299.096 928.734 GPRESSURE: 44950500 553.654 119.059 29.641 83.5473 -246.375 -428.072 247.848 -232.258 648.294 PRESSAVG: 44950500 -20.8402 -38.04 -15.0798 -38.04 19.5362 -9.75716 -15.0798 -9.75716 16.7619 GPRESSAVG: 44950500 -19.6994 -36.8149 -13.1845 -40.077 20.3521 -10.101 -13.978 -9.64378 15.5179 TIMING: 44950500 CPU: 58094.1, 0.00931826/step Wall: 58094.1, 0.00931826/step, 13.0702 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44950500 1869.4692 10391.1590 6910.9190 82.3285 -81512.3463 678.9685 0.0000 0.0000 24333.2956 -37246.2065 309.2307 -61579.5020 -37070.7027 309.8479 323.7867 318.5242 350057.3933 5.1526 5.3902 PRESSURE: 44951000 420.921 252.286 183.017 252.286 -417.541 -196.648 183.017 -196.648 86.5412 GPRESSURE: 44951000 324.563 198.641 77.7805 244.585 -237.532 -161.844 106.422 -99.2598 93.362 PRESSAVG: 44951000 -5.45786 -46.5942 2.872 -46.5942 -2.79207 -46.7749 2.872 -46.7749 15.4496 GPRESSAVG: 44951000 -7.06424 -45.4021 1.39668 -44.6204 -2.42885 -47.5086 1.36987 -47.4855 15.4926 TIMING: 44951000 CPU: 58098.7, 0.00921849/step Wall: 58098.7, 0.00921849/step, 12.9289 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44951000 1936.2150 10434.2490 6910.5172 88.6683 -81563.4128 763.5387 0.0000 0.0000 24190.4894 -37239.7351 307.4159 -61430.2245 -37061.6103 309.8839 29.9738 60.1309 350901.4584 2.3999 1.9998 LDB: ============= START OF LOAD BALANCING ============== 58104 LDB: ============== END OF LOAD BALANCING =============== 58104 LDB: =============== DONE WITH MIGRATION ================ 58104 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58104.3 LDB: Largest compute 732 load 0.043900 is 13.4% of average load 0.328287 LDB: Average compute 0.011220 is 3.4% of average load 0.328287 LDB: TIME 58104.3 LOAD: AVG 0.328287 MAX 0.351228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58104.3 LOAD: AVG 0.328287 MAX 0.351228 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58104.3 LOAD: AVG 0.328287 MAX 0.345556 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58104.3 LDB: =============== DONE WITH MIGRATION ================ 58104.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44951500 -941.498 27.3859 51.513 27.3859 -418.943 171.66 51.513 171.66 -326.247 GPRESSURE: 44951500 -937.62 2.27583 -22.0678 -97.8333 -356.644 53.109 -9.17901 247.015 -299.753 PRESSAVG: 44951500 -38.3827 -26.3848 76.0164 -26.3848 -18.4411 -41.3599 76.0164 -41.3599 -9.98182 GPRESSAVG: 44951500 -39.6962 -27.9126 75.5658 -25.8905 -17.427 -42.2197 75.8584 -40.8187 -11.9059 TIMING: 44951500 CPU: 58103.4, 0.00929398/step Wall: 58103.4, 0.00929398/step, 13.0335 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44951500 1891.2755 10516.8570 6871.6846 91.4371 -81506.3719 523.9579 0.0000 0.0000 24352.8515 -37258.3082 309.4792 -61611.1597 -37089.6542 308.9077 -562.2294 -531.3389 349654.0097 -22.2685 -23.0097 PRESSURE: 44952000 -41.5866 -63.9216 275.519 -63.9216 -660.711 21.5558 275.519 21.5558 -104.257 GPRESSURE: 44952000 100.662 -47.8002 374.214 -27.8776 -694.17 -253.785 61.9512 17.66 -105.126 PRESSAVG: 44952000 16.8913 -13.3503 -39.0665 -13.3503 26.7979 -37.0635 -39.0665 -37.0635 -7.37082 GPRESSAVG: 44952000 17.485 -15.068 -39.8637 -14.0813 24.7579 -37.0227 -38.6848 -38.1985 -7.43363 TIMING: 44952000 CPU: 58108, 0.00923683/step Wall: 58108, 0.00923682/step, 12.9521 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44952000 1905.3305 10289.2559 6885.5960 94.0778 -81535.0327 680.7693 0.0000 0.0000 24523.8078 -37156.1953 311.6517 -61680.0031 -36982.9645 309.6168 -268.8514 -232.8780 349315.8106 12.1061 11.6031 PRESSURE: 44952500 5.9225 171.434 80.2784 171.434 -460.133 154.459 80.2784 154.459 -309.766 GPRESSURE: 44952500 -22.9695 275.826 -49.9083 193.332 -313.87 119.057 -53.4727 122.422 -452.757 PRESSAVG: 44952500 26.9164 -12.3898 -3.55373 -12.3898 -56.2221 26.8756 -3.55373 26.8756 20.0433 GPRESSAVG: 44952500 27.1091 -12.6523 -3.16692 -12.1865 -54.6792 28.2716 -3.87774 28.8766 18.6074 TIMING: 44952500 CPU: 58112.7, 0.00933384/step Wall: 58112.7, 0.00933384/step, 13.0868 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44952500 1924.3397 10413.1881 6913.0709 83.4636 -81400.3371 637.5009 0.0000 0.0000 24437.2681 -36991.5057 310.5520 -61428.7739 -36812.3095 310.8441 -254.6587 -263.1986 350981.6332 -3.0875 -2.9875 LDB: ============= START OF LOAD BALANCING ============== 58118.8 LDB: ============== END OF LOAD BALANCING =============== 58118.8 LDB: =============== DONE WITH MIGRATION ================ 58118.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58119.2 LDB: Largest compute 3084 load 0.045612 is 13.9% of average load 0.327550 LDB: Average compute 0.011214 is 3.4% of average load 0.327550 LDB: TIME 58119.2 LOAD: AVG 0.32755 MAX 0.352172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58119.2 LOAD: AVG 0.32755 MAX 0.352172 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58119.2 LOAD: AVG 0.32755 MAX 0.345327 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58119.2 LDB: =============== DONE WITH MIGRATION ================ 58119.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44953000 85.8116 206.489 227.214 206.489 -89.8686 -243.515 227.214 -243.515 231.165 GPRESSURE: 44953000 194.975 228.846 124.365 306.879 -209.8 -110.269 295.912 -138.754 211.474 PRESSAVG: 44953000 -21.8198 -21.7883 -14.9741 -21.7883 -7.74976 6.02312 -14.9741 6.02312 -13.8717 GPRESSAVG: 44953000 -20.8676 -22.3551 -15.9511 -20.5414 -7.64385 6.91057 -16.0708 4.1182 -13.2493 TIMING: 44953000 CPU: 58117.3, 0.00932562/step Wall: 58117.3, 0.00932562/step, 13.074 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44953000 1917.3054 10487.3461 6901.2971 96.1961 -81568.4133 857.2835 0.0000 0.0000 24233.3832 -37075.6018 307.9610 -61308.9850 -36906.4295 309.9761 75.7025 65.5494 350369.6303 -14.4804 -13.9202 PRESSURE: 44953500 397.823 64.0422 -8.20681 64.0422 305.407 -150.475 -8.20681 -150.475 91.5637 GPRESSURE: 44953500 282.213 -32.5753 150.818 -5.69403 419.574 -134.695 128.086 -290.066 80.0399 PRESSAVG: 44953500 -44.4374 -31.945 12.8604 -31.945 38.7336 -27.4181 12.8604 -27.4181 -8.7455 GPRESSAVG: 44953500 -44.8192 -33.3456 11.3624 -34.1232 40.6823 -27.253 16.1081 -25.9063 -8.55051 TIMING: 44953500 CPU: 58121.9, 0.00925805/step Wall: 58121.9, 0.00925805/step, 12.978 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44953500 1948.4926 10385.3969 6888.1087 88.2491 -81968.5179 957.4022 0.0000 0.0000 24258.9938 -37441.8747 308.2865 -61700.8685 -37258.3196 310.2250 264.9312 260.6090 349392.9438 -4.8164 -4.2292 PRESSURE: 44954000 151.928 -28.4983 135.013 -28.4983 108.768 289.065 135.013 289.065 102.916 GPRESSURE: 44954000 381.763 -35.7276 110.005 75.1432 65.5576 295.176 157.474 272.355 -22.6756 PRESSAVG: 44954000 10.7163 6.39204 59.3247 6.39204 -82.9764 30.7954 59.3247 30.7954 -10.2856 GPRESSAVG: 44954000 10.9819 5.20981 61.2113 6.01735 -81.7479 31.7464 58.8651 31.1067 -10.9411 TIMING: 44954000 CPU: 58126.6, 0.00923755/step Wall: 58126.6, 0.00923755/step, 12.948 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44954000 1899.0895 10408.4089 6882.4355 80.8724 -81639.3940 830.3049 0.0000 0.0000 24439.8476 -37098.4353 310.5848 -61538.2829 -36918.0923 309.0101 121.2042 141.5482 349855.6393 -27.5152 -27.2357 PRESSURE: 44954500 530.559 -194.425 210.449 -194.425 168.067 26.6954 210.449 26.6954 51.404 GPRESSURE: 44954500 614.911 -374.427 189.706 -199.782 182.578 -17.2264 243.634 -127.222 -1.01975 PRESSAVG: 44954500 31.4072 22.1873 10.4557 22.1873 -23.6382 -4.73203 10.4557 -4.73203 -2.27828 GPRESSAVG: 44954500 32.6087 22.5429 10.9959 21.3106 -24.1183 -4.30535 9.89286 -5.99533 -2.15874 TIMING: 44954500 CPU: 58131.2, 0.00922946/step Wall: 58131.2, 0.00922946/step, 12.9353 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44954500 1930.6899 10480.8550 6940.5017 103.3197 -81508.8548 709.1124 0.0000 0.0000 24369.4192 -36974.9569 309.6897 -61344.3761 -36804.3958 310.3501 250.0102 265.4898 350108.9978 1.8302 2.1106 LDB: ============= START OF LOAD BALANCING ============== 58133.6 LDB: ============== END OF LOAD BALANCING =============== 58133.6 LDB: =============== DONE WITH MIGRATION ================ 58133.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58134 LDB: Largest compute 3083 load 0.050641 is 15.4% of average load 0.328106 LDB: Average compute 0.011215 is 3.4% of average load 0.328106 LDB: TIME 58134 LOAD: AVG 0.328106 MAX 0.352758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58134 LOAD: AVG 0.328106 MAX 0.352758 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58134 LOAD: AVG 0.328106 MAX 0.345811 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58134 LDB: =============== DONE WITH MIGRATION ================ 58134 Info: useSync: 1 useProxySync: 0 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 44.0549 230.936 145.901 230.936 168.265 -224.44 145.901 -224.44 315.624 GPRESSURE: 44955000 173.821 56.7624 19.8027 200.587 121.117 -15.7287 93.1328 -97.5057 374.495 PRESSAVG: 44955000 4.39554 24.1598 4.74415 24.1598 -38.9738 -32.0126 4.74415 -32.0126 -0.915566 GPRESSAVG: 44955000 5.62879 25.3674 2.61595 21.2569 -39.0107 -30.6744 4.07605 -34.1553 0.195528 TIMING: 44955000 CPU: 58135.8, 0.00926646/step Wall: 58135.8, 0.00926646/step, 12.9859 hours remaining, 3914.058594 MB of memory 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 1856.1362 10462.2129 6918.3860 77.1284 -81790.3039 863.3600 0.0000 0.0000 24601.9967 -37011.0836 312.6454 -61613.0803 -36830.0189 310.6898 175.9814 223.1444 349126.4673 -11.8313 -11.0621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44955000 PRESSURE: 44955500 -258.599 212.715 -164.633 212.715 -191.151 361.827 -164.633 361.827 -383.235 GPRESSURE: 44955500 -391.92 283.186 -68.3202 294.477 -85.1056 279.168 -204.917 97.5981 -373.384 PRESSAVG: 44955500 68.4198 29.2803 -36.9455 29.2803 32.4698 16.0831 -36.9455 16.0831 15.0065 GPRESSAVG: 44955500 67.1787 26.3045 -35.4668 31.831 32.6562 14.4932 -37.514 16.6371 14.5607 TIMING: 44955500 CPU: 58140.4, 0.00921103/step Wall: 58140.4, 0.00921103/step, 12.907 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44955500 1898.7516 10562.7274 6921.5423 87.8355 -81520.1130 555.0659 0.0000 0.0000 24200.0334 -37294.1569 307.5372 -61494.1904 -37128.1031 309.8680 -277.6619 -283.4699 349484.4919 38.6320 38.1319 PRESSURE: 44956000 -671.872 -10.8393 61.7333 -10.8393 -107.347 -311.661 61.7333 -311.661 -40.3434 GPRESSURE: 44956000 -520.97 75.3486 215.608 128.655 -114.138 -55.8054 -37.6171 -197.568 -130.873 PRESSAVG: 44956000 -33.8878 86.117 -93.9229 86.117 -10.0152 40.5819 -93.9229 40.5819 2.07458 GPRESSAVG: 44956000 -36.1394 85.6409 -93.7394 87.0861 -9.55147 41.1677 -96.0052 40.9096 3.10944 TIMING: 44956000 CPU: 58145, 0.00924125/step Wall: 58145, 0.00924124/step, 12.948 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44956000 1884.5684 10476.4825 6900.0388 102.4356 -81571.9562 561.4460 0.0000 0.0000 24626.4000 -37020.5850 312.9555 -61646.9850 -36840.6125 310.8378 -273.1873 -255.3273 350096.1842 -13.9428 -14.1938 LDB: ============= START OF LOAD BALANCING ============== 58148.4 LDB: ============== END OF LOAD BALANCING =============== 58148.4 LDB: =============== DONE WITH MIGRATION ================ 58148.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58148.8 LDB: Largest compute 3083 load 0.045484 is 13.8% of average load 0.328552 LDB: Average compute 0.011221 is 3.4% of average load 0.328552 LDB: TIME 58148.8 LOAD: AVG 0.328552 MAX 0.356747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58148.8 LOAD: AVG 0.328552 MAX 0.356747 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58148.8 LOAD: AVG 0.328552 MAX 0.345958 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58148.8 LDB: =============== DONE WITH MIGRATION ================ 58148.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44956500 7.93124 -324.073 206.307 -324.073 48.3064 210.643 206.307 210.643 -108.029 GPRESSURE: 44956500 71.3087 -280.541 186.815 -421.545 -69.0789 335.236 117.016 148.04 6.91019 PRESSAVG: 44956500 -18.2852 62.094 63.0046 62.094 -33.5583 -47.4458 63.0046 -47.4458 32.4789 GPRESSAVG: 44956500 -17.3405 63.5485 63.2949 61.7769 -35.0581 -46.3894 62.5172 -45.7602 31.058 TIMING: 44956500 CPU: 58149.7, 0.00924143/step Wall: 58149.7, 0.00924143/step, 12.947 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44956500 1917.5628 10384.7580 6864.2256 86.9651 -81445.5356 648.5562 0.0000 0.0000 24285.3724 -37258.0954 308.6217 -61543.4678 -37081.6744 310.0849 -17.2637 3.0467 350218.0682 -6.4549 -7.1135 PRESSURE: 44957000 -107.047 392.023 -44.2956 392.023 59.191 140.847 -44.2956 140.847 -662.837 GPRESSURE: 44957000 -67.1185 474.878 51.0834 356.401 -11.8891 261.783 -2.63613 124.547 -565.375 PRESSAVG: 44957000 29.6602 52.1936 -30.3099 52.1936 4.63782 9.38029 -30.3099 9.38029 -0.950639 GPRESSAVG: 44957000 31.3518 49.9332 -28.8389 51.9891 4.53759 8.35065 -30.3955 11.7687 -0.621208 TIMING: 44957000 CPU: 58154.3, 0.00922936/step Wall: 58154.3, 0.00922936/step, 12.9288 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44957000 1898.0743 10491.2456 6836.3451 87.6944 -81395.4683 485.5035 0.0000 0.0000 24377.7468 -37218.8586 309.7956 -61596.6054 -37034.9271 310.1585 -236.8976 -214.7941 350012.9779 11.1158 11.7561 PRESSURE: 44957500 -453.026 14.7325 319.463 14.7325 -636.678 -329.649 319.463 -329.649 -91.1038 GPRESSURE: 44957500 -445.636 -141.386 408.779 85.0261 -617.158 -365.124 211.654 -282.706 -133.666 PRESSAVG: 44957500 -55.2663 25.5002 47.4382 25.5002 75.6581 40.7602 47.4382 40.7602 -5.77033 GPRESSAVG: 44957500 -56.1531 24.5817 48.9381 27.5024 75.3441 40.4959 47.3755 40.2364 -5.02638 TIMING: 44957500 CPU: 58158.9, 0.00925391/step Wall: 58158.9, 0.00925391/step, 12.9619 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44957500 1913.9037 10361.8277 6924.5455 96.7917 -81483.5324 466.0462 0.0000 0.0000 24579.8511 -37140.5665 312.3639 -61720.4177 -36960.6510 310.3373 -393.6027 -398.8201 350165.9681 4.8738 4.7216 LDB: ============= START OF LOAD BALANCING ============== 58163.2 LDB: ============== END OF LOAD BALANCING =============== 58163.2 LDB: =============== DONE WITH MIGRATION ================ 58163.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58163.6 LDB: Largest compute 3083 load 0.044263 is 13.5% of average load 0.327780 LDB: Average compute 0.011206 is 3.4% of average load 0.327780 LDB: TIME 58163.6 LOAD: AVG 0.32778 MAX 0.345263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58163.6 LOAD: AVG 0.32778 MAX 0.345263 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58163.6 LOAD: AVG 0.32778 MAX 0.345263 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58163.6 LDB: =============== DONE WITH MIGRATION ================ 58163.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44958000 -438.154 -250.331 -152.347 -250.331 -7.06771 158.182 -152.347 158.182 -324.993 GPRESSURE: 44958000 -355.22 -331.723 -262.048 -132.043 22.6321 159.216 -192.006 268.816 -341.019 PRESSAVG: 44958000 43.6126 -6.67351 38.622 -6.67351 -5.85778 42.1504 38.622 42.1504 -10.3292 GPRESSAVG: 44958000 43.2423 -6.21809 37.036 -5.99835 -6.08547 41.7396 37.6117 40.9703 -9.65082 TIMING: 44958000 CPU: 58163.5, 0.00925524/step Wall: 58163.5, 0.00925525/step, 12.9625 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44958000 1949.9546 10395.8519 6890.4497 85.2485 -81223.8692 361.3344 0.0000 0.0000 24484.3140 -37056.7161 311.1498 -61541.0301 -36871.8851 310.0614 -256.7379 -224.5356 350676.0186 9.1419 9.1687 PRESSURE: 44958500 -617.023 167.73 65.4644 167.73 -5.90384 3.17917 65.4644 3.17917 430.876 GPRESSURE: 44958500 -480.002 161.922 -54.583 188.111 7.68863 -95.9545 153.596 237.122 341.989 PRESSAVG: 44958500 -62.5126 -21.6847 8.76659 -21.6847 25.9195 64.7165 8.76659 64.7165 -37.5629 GPRESSAVG: 44958500 -62.5217 -20.3351 10.9694 -23.1254 24.7134 65.5154 8.06294 64.525 -37.7677 TIMING: 44958500 CPU: 58168.2, 0.00928425/step Wall: 58168.2, 0.00928425/step, 13.0018 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44958500 1885.2509 10523.5129 6898.1941 85.9623 -81644.9367 793.0838 0.0000 0.0000 24239.4089 -37219.5237 308.0376 -61458.9326 -37043.9809 309.8240 -64.0169 -43.4414 350553.2028 -24.7187 -25.1920 PRESSURE: 44959000 85.3591 -173.632 -250.07 -173.632 49.9132 522.793 -250.07 522.793 529.841 GPRESSURE: 44959000 42.5357 -118.548 -253.876 -138.554 119.128 539.171 -382.671 321.082 593.523 PRESSAVG: 44959000 -80.4656 -17.6011 35.1108 -17.6011 27.018 40.249 35.1108 40.249 -0.995263 GPRESSAVG: 44959000 -82.0416 -18.2523 34.34 -16.4672 27.188 38.1105 35.2567 38.3089 -0.0821263 TIMING: 44959000 CPU: 58172.8, 0.00930582/step Wall: 58172.8, 0.00930582/step, 13.0307 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44959000 1830.3592 10461.8845 6963.9716 97.0694 -81455.5777 707.2233 0.0000 0.0000 24388.0780 -37006.9917 309.9269 -61395.0697 -36829.4059 309.3679 221.7044 251.7289 350605.2886 -18.1476 -18.3119 LDB: ============= START OF LOAD BALANCING ============== 58178.1 LDB: ============== END OF LOAD BALANCING =============== 58178.1 LDB: =============== DONE WITH MIGRATION ================ 58178.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58178.5 LDB: Largest compute 732 load 0.046776 is 14.3% of average load 0.327919 LDB: Average compute 0.011214 is 3.4% of average load 0.327919 LDB: TIME 58178.5 LOAD: AVG 0.327919 MAX 0.35299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58178.5 LOAD: AVG 0.327919 MAX 0.35299 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58178.5 LOAD: AVG 0.327919 MAX 0.345538 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58178.5 LDB: =============== DONE WITH MIGRATION ================ 58178.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44959500 -200.037 89.3945 80.1735 89.3945 -167.696 519.633 80.1735 519.633 -500.997 GPRESSURE: 44959500 -131.914 93.1998 191.297 147.49 -42.443 368.444 17.3268 730.126 -561.763 PRESSAVG: 44959500 -80.9215 -39.828 21.2449 -39.828 77.8249 24.3409 21.2449 24.3409 7.93751 GPRESSAVG: 44959500 -81.7639 -41.5974 19.3066 -40.0108 77.2803 22.7964 21.385 25.8626 7.21508 TIMING: 44959500 CPU: 58177.5, 0.00932723/step Wall: 58177.5, 0.00932723/step, 13.0594 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44959500 1893.0424 10467.9924 6853.7732 84.4136 -81444.3372 681.8238 0.0000 0.0000 24325.5611 -37137.7305 309.1324 -61463.2917 -36957.6514 310.4014 -289.5765 -245.3732 350789.6827 1.6136 0.9105 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: 44960000 -306.538 -200.654 30.9121 -200.654 188.765 -28.7154 30.9121 -28.7154 -226.921 GPRESSURE: 44960000 -391.829 -225.652 45.8542 -174.664 430.175 -16.7437 97.8758 86.2609 -320.816 PRESSAVG: 44960000 -26.6459 5.69058 -9.50342 5.69058 18.8501 39.2944 -9.50342 39.2944 -13.4222 GPRESSAVG: 44960000 -28.9452 6.01138 -10.6511 6.33825 19.0984 39.8349 -9.01906 37.7381 -13.8743 TIMING: 44960000 CPU: 58182.2, 0.00936501/step Wall: 58182.2, 0.00936501/step, 13.111 hours remaining, 3914.058594 MB of memory 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 1894.6188 10424.3350 6895.3527 93.6047 -81110.9569 590.5358 0.0000 0.0000 24280.1808 -36932.3290 308.5557 -61212.5099 -36755.2980 310.2208 -114.8981 -94.1566 350521.2557 -7.0727 -7.9070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44960000 PRESSURE: 44960500 -122.86 -47.3007 36.2828 -47.3007 112.738 97.9744 36.2828 97.9744 49.289 GPRESSURE: 44960500 -20.7911 153.415 76.5406 22.1508 34.1051 -22.9763 -97.4487 39.4387 121.235 PRESSAVG: 44960500 -6.89148 -20.446 -12.8777 -20.446 69.3093 34.898 -12.8777 34.898 -6.09587 GPRESSAVG: 44960500 -6.45159 -21.8641 -14.1462 -21.0425 71.4608 34.8977 -12.4545 35.1375 -6.24425 TIMING: 44960500 CPU: 58186.8, 0.00932436/step Wall: 58186.8, 0.00932436/step, 13.0528 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44960500 1897.1025 10601.7790 6833.0850 90.6651 -81342.5561 576.9152 0.0000 0.0000 24482.3580 -36860.6513 311.1250 -61343.0093 -36679.5615 310.6598 13.0559 44.8498 350233.5012 18.7740 19.5883 LDB: ============= START OF LOAD BALANCING ============== 58193 LDB: ============== END OF LOAD BALANCING =============== 58193 LDB: =============== DONE WITH MIGRATION ================ 58193 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58193.4 LDB: Largest compute 3083 load 0.046378 is 14.1% of average load 0.328188 LDB: Average compute 0.011199 is 3.4% of average load 0.328188 LDB: TIME 58193.4 LOAD: AVG 0.328188 MAX 0.352097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58193.4 LOAD: AVG 0.328188 MAX 0.352097 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58193.4 LOAD: AVG 0.328188 MAX 0.34604 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58193.4 LDB: =============== DONE WITH MIGRATION ================ 58193.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44961000 -131.054 116.555 -51.7758 116.555 465.421 48.4882 -51.7758 48.4882 26.4962 GPRESSURE: 44961000 -3.55334 264.387 -174.652 22.1588 367.839 93.945 -95.4326 3.56556 28.1907 PRESSAVG: 44961000 -28.4303 4.45731 16.8684 4.45731 -17.1418 9.08493 16.8684 9.08493 5.23317 GPRESSAVG: 44961000 -29.3273 3.35826 17.2309 5.05712 -18.0215 9.28975 16.1409 9.91224 5.23996 TIMING: 44961000 CPU: 58191.5, 0.00929018/step Wall: 58191.5, 0.00929019/step, 13.0037 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44961000 1887.9793 10482.8452 6961.4358 101.6852 -81469.5362 810.8306 0.0000 0.0000 24462.6011 -36762.1590 310.8739 -61224.7601 -36586.3782 310.9723 120.2879 130.8256 350064.7453 -13.4463 -14.0363 PRESSURE: 44961500 -331.31 -59.3104 -334.597 -59.3104 -316.019 24.6971 -334.597 24.6971 2.41269 GPRESSURE: 44961500 -213.903 26.1347 -290.609 -108.729 -292.543 -98.0484 -307.746 -54.6346 -47.821 PRESSAVG: 44961500 64.3479 -54.6951 30.6362 -54.6951 -54.481 80.1118 30.6362 80.1118 1.51154 GPRESSAVG: 44961500 66.4428 -55.6726 32.767 -51.9287 -54.7325 80.1009 30.0032 80.1224 3.22606 TIMING: 44961500 CPU: 58196.1, 0.00923268/step Wall: 58196.1, 0.00923268/step, 12.9219 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44961500 1911.9758 10417.0626 6877.6662 96.3228 -81308.3854 499.0110 0.0000 0.0000 24397.4324 -37108.9147 310.0457 -61506.3471 -36929.8147 310.6766 -214.9722 -184.7559 349782.1366 3.7928 4.9788 PRESSURE: 44962000 -72.006 74.6207 -149.801 74.6207 -711.308 110.925 -149.801 110.925 -145.925 GPRESSURE: 44962000 22.9998 83.673 -213.829 -40.4751 -663.247 -11.365 -114.209 175.113 -206.21 PRESSAVG: 44962000 -20.9425 -7.54776 -3.86542 -7.54776 -19.591 30.954 -3.86542 30.954 24.7972 GPRESSAVG: 44962000 -21.5232 -8.44113 -6.95948 -10.2362 -19.3203 29.8785 -2.23037 29.3063 24.5901 TIMING: 44962000 CPU: 58200.7, 0.00928817/step Wall: 58200.7, 0.00928817/step, 12.9983 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44962000 1944.5381 10494.2477 6868.8889 96.6317 -81192.3187 418.0787 0.0000 0.0000 24430.9017 -36939.0321 310.4711 -61369.9337 -36765.0881 309.7221 -309.7464 -282.1524 349604.6714 -5.2455 -5.4178 PRESSURE: 44962500 303.898 90.8335 -337.937 90.8335 -248.546 136.845 -337.937 136.845 -98.8729 GPRESSURE: 44962500 385.562 234.956 -181.24 -142.725 -244.524 40.3604 -273.478 151.888 -84.109 PRESSAVG: 44962500 -45.2268 -42.5473 44.5033 -42.5473 13.7753 7.45853 44.5033 7.45853 -14.9008 GPRESSAVG: 44962500 -44.7763 -39.7531 44.3258 -42.3435 13.7299 6.95287 44.9279 7.98901 -14.1483 TIMING: 44962500 CPU: 58205.4, 0.00928864/step Wall: 58205.4, 0.00928864/step, 12.9976 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44962500 1897.0969 10403.8192 6922.0115 96.2186 -81476.7123 527.3635 0.0000 0.0000 24604.2041 -37025.9986 312.6734 -61630.2026 -36852.0676 309.8633 -14.5068 18.9763 350126.5123 -15.4508 -15.0649 LDB: ============= START OF LOAD BALANCING ============== 58207.8 LDB: ============== END OF LOAD BALANCING =============== 58207.8 LDB: =============== DONE WITH MIGRATION ================ 58207.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58208.2 LDB: Largest compute 3084 load 0.042825 is 13.1% of average load 0.327651 LDB: Average compute 0.011223 is 3.4% of average load 0.327651 LDB: TIME 58208.2 LOAD: AVG 0.327651 MAX 0.354093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58208.2 LOAD: AVG 0.327651 MAX 0.354093 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58208.2 LOAD: AVG 0.327651 MAX 0.345387 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58208.2 LDB: =============== DONE WITH MIGRATION ================ 58208.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44963000 108.584 35.1907 -42.4359 35.1907 -282.384 -245.566 -42.4359 -245.566 906.709 GPRESSURE: 44963000 103.963 76.0571 -125.593 110.944 -178.342 -411.606 -176.248 -63.2122 885.775 PRESSAVG: 44963000 0.325292 14.1679 34.2166 14.1679 -54.8624 -16.0303 34.2166 -16.0303 13.4532 GPRESSAVG: 44963000 -0.544304 13.7153 32.5795 11.2869 -53.4933 -13.6063 33.6629 -16.3802 15.3759 TIMING: 44963000 CPU: 58210, 0.00926613/step Wall: 58210, 0.00926613/step, 12.9649 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44963000 1850.7265 10417.0885 6870.7540 85.8057 -81340.4314 682.0862 0.0000 0.0000 24315.7880 -37118.1827 309.0082 -61433.9707 -36939.8775 309.9277 244.3028 270.4656 351392.2112 -13.6946 -12.8872 PRESSURE: 44963500 -481.1 -328.395 -208.847 -328.395 -531.009 -17.3066 -208.847 -17.3066 -396.089 GPRESSURE: 44963500 -507.437 -126.824 5.63155 -300.451 -292.655 -16.1945 -314.577 -56.7501 -523.597 PRESSAVG: 44963500 20.6609 -1.50099 -32.8525 -1.50099 0.884497 34.7291 -32.8525 34.7291 -28.8727 GPRESSAVG: 44963500 20.3243 -1.53369 -32.3188 -1.05563 -0.852413 34.6901 -33.2695 33.4967 -27.9151 TIMING: 44963500 CPU: 58214.6, 0.00920554/step Wall: 58214.6, 0.00920554/step, 12.8788 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44963500 1996.3401 10446.7344 6889.5507 87.6672 -81213.6758 436.8987 0.0000 0.0000 24394.2779 -36962.2067 310.0057 -61356.4847 -36793.4582 309.6574 -469.3993 -441.2295 350811.2167 -2.4425 -2.8144 PRESSURE: 44964000 -395.5 -312.713 -149.301 -312.713 -474.553 6.19481 -149.301 6.19481 -150.732 GPRESSURE: 44964000 -355.063 -174.525 -183.444 -236.644 -462.31 78.1961 -152.128 -13.7785 -141.768 PRESSAVG: 44964000 12.3847 -39.3212 -22.8412 -39.3212 6.53491 36.5469 -22.8412 36.5469 13.8345 GPRESSAVG: 44964000 12.75 -40.9954 -24.0013 -40.5827 5.86586 36.5573 -21.3992 38.6943 11.6557 TIMING: 44964000 CPU: 58219.2, 0.00924203/step Wall: 58219.2, 0.00924203/step, 12.9286 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44964000 1910.7426 10492.8221 6847.0735 98.9390 -81471.6366 694.8313 0.0000 0.0000 24578.2835 -36848.9447 312.3440 -61427.2282 -36661.3745 311.7710 -340.2620 -319.7137 351859.2435 10.9181 10.0905 LDB: ============= START OF LOAD BALANCING ============== 58222.6 LDB: ============== END OF LOAD BALANCING =============== 58222.6 LDB: =============== DONE WITH MIGRATION ================ 58222.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58223 LDB: Largest compute 3083 load 0.045501 is 13.8% of average load 0.328574 LDB: Average compute 0.011214 is 3.4% of average load 0.328574 LDB: TIME 58223 LOAD: AVG 0.328574 MAX 0.356638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58223 LOAD: AVG 0.328574 MAX 0.356638 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58223 LOAD: AVG 0.328574 MAX 0.34598 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58223 LDB: =============== DONE WITH MIGRATION ================ 58223 Info: useSync: 1 useProxySync: 0 PRESSURE: 44964500 -445.75 -111.903 -116.231 -111.903 -105.326 -63.427 -116.231 -63.427 -176.145 GPRESSURE: 44964500 -420.621 -49.6055 -174.195 115.574 -96.8988 -38.607 74.0913 -14.9591 -128.867 PRESSAVG: 44964500 -11.8487 -39.577 10.1344 -39.577 51.8435 7.38402 10.1344 7.38402 6.7118 GPRESSAVG: 44964500 -14.2605 -38.9451 11.0027 -38.4106 52.5676 8.60157 10.549 5.47692 7.07327 TIMING: 44964500 CPU: 58223.9, 0.00929292/step Wall: 58223.9, 0.00929292/step, 12.9985 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44964500 1997.9219 10475.3141 6890.1456 101.9932 -81204.0408 588.5466 0.0000 0.0000 24445.8452 -36704.2742 310.6610 -61150.1194 -36519.7899 311.2745 -242.4070 -215.4623 350181.3910 15.5689 15.1268 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 -3.53498 200.396 -181.578 200.396 400.395 158.094 -181.578 158.094 53.9405 GPRESSURE: 44965000 16.7505 229.804 -54.8426 176.273 414.559 285.383 -138.437 65.0331 65.9359 PRESSAVG: 44965000 -67.2718 10.894 -53.0778 10.894 40.0855 -9.41992 -53.0778 -9.41992 -20.1173 GPRESSAVG: 44965000 -67.2516 12.0803 -53.9089 9.54034 38.8057 -10.2189 -52.6417 -8.99007 -19.7666 TIMING: 44965000 CPU: 58228.6, 0.00932299/step Wall: 58228.6, 0.009323/step, 13.0392 hours remaining, 3914.058594 MB of memory 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 1934.8218 10409.7347 6921.5743 86.6195 -81850.2606 918.1841 0.0000 0.0000 24409.1419 -37170.1843 310.1946 -61579.3262 -36991.2576 311.0348 150.2670 165.7484 349241.9935 -15.7678 -16.0709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44965000 PRESSURE: 44965500 -552.029 -230.987 394.056 -230.987 380.666 112.283 394.056 112.283 -118.866 GPRESSURE: 44965500 -434.291 -174.817 69.6835 -7.91644 347.113 154.644 348.046 38.8133 -152.639 PRESSAVG: 44965500 -20.2424 -30.0974 43.7197 -30.0974 50.7869 26.0169 43.7197 26.0169 -20.291 GPRESSAVG: 44965500 -18.7543 -28.4527 45.1334 -29.2053 49.298 25.521 42.5684 25.9457 -18.728 TIMING: 44965500 CPU: 58233.2, 0.00928957/step Wall: 58233.2, 0.00928957/step, 12.9912 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44965500 1960.4687 10436.5333 6890.2809 94.4780 -81699.4544 678.1756 0.0000 0.0000 24332.6459 -37306.8720 309.2224 -61639.5179 -37127.9822 309.5484 -96.7431 -79.9391 349261.4877 3.4178 3.9386 LDB: ============= START OF LOAD BALANCING ============== 58237.5 LDB: ============== END OF LOAD BALANCING =============== 58237.5 LDB: =============== DONE WITH MIGRATION ================ 58237.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58237.9 LDB: Largest compute 3083 load 0.046933 is 14.3% of average load 0.329074 LDB: Average compute 0.011229 is 3.4% of average load 0.329074 LDB: TIME 58237.9 LOAD: AVG 0.329074 MAX 0.352418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58237.9 LOAD: AVG 0.329074 MAX 0.352418 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58237.9 LOAD: AVG 0.329074 MAX 0.346864 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58237.9 LDB: =============== DONE WITH MIGRATION ================ 58237.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44966000 -268.725 -48.5145 298.558 -48.5145 281.318 78.5481 298.558 78.5481 -32.2056 GPRESSURE: 44966000 -177.962 -122.037 233.152 -165.728 331.922 114.69 307.876 101.143 -134.59 PRESSAVG: 44966000 6.4313 10.9892 3.21556 10.9892 -11.5856 13.5388 3.21556 13.5388 5.57149 GPRESSAVG: 44966000 6.00123 12.322 3.62111 9.54884 -10.0187 14.1437 2.15359 14.018 6.19567 TIMING: 44966000 CPU: 58237.8, 0.00922504/step Wall: 58237.8, 0.00922504/step, 12.8997 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44966000 1891.4117 10326.3905 6915.5968 100.3012 -81529.9865 583.4576 0.0000 0.0000 24500.8810 -37211.9479 311.3604 -61712.8289 -37032.4009 309.2785 -6.5378 6.4568 350967.7648 0.1391 0.7261 PRESSURE: 44966500 -154.51 -93.8052 614.678 -93.8052 30.5674 -240.931 614.678 -240.931 216.38 GPRESSURE: 44966500 19.9239 -112.613 619.881 -81.7328 -79.6482 -209.503 407.1 6.15286 208.529 PRESSAVG: 44966500 -26.713 -38.6825 6.38463 -38.6825 36.4015 19.4248 6.38463 19.4248 -2.1071 GPRESSAVG: 44966500 -26.7875 -38.8126 4.42318 -39.9532 37.5708 18.9084 8.17078 21.0609 -1.96932 TIMING: 44966500 CPU: 58242.4, 0.00925622/step Wall: 58242.4, 0.00925622/step, 12.942 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44966500 1908.7502 10441.3293 6892.9964 83.8901 -81311.5812 487.2790 0.0000 0.0000 24478.5868 -37018.7494 311.0771 -61497.3362 -36847.0413 309.7811 30.8126 49.6016 350448.7556 2.5272 2.9380 PRESSURE: 44967000 -67.5523 -151.091 -294.817 -151.091 128.231 348.461 -294.817 348.461 -262.218 GPRESSURE: 44967000 24.0459 -242.308 -206.37 -27.4275 276.472 484.029 -317.735 275.941 -421.886 PRESSAVG: 44967000 21.1767 -27.0354 -22.0495 -27.0354 5.36049 27.8805 -22.0495 27.8805 16.177 GPRESSAVG: 44967000 20.8076 -24.7959 -21.6242 -26.9639 3.39927 26.5966 -23.9728 28.8707 15.0123 TIMING: 44967000 CPU: 58247, 0.00921479/step Wall: 58247, 0.00921479/step, 12.8828 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44967000 1933.2436 10530.0098 6892.0585 87.6075 -81511.2460 506.4288 0.0000 0.0000 24428.8934 -37133.0045 310.4456 -61561.8979 -36953.7579 310.3991 -67.1795 -40.4560 349106.7956 14.2381 13.0731 LDB: ============= START OF LOAD BALANCING ============== 58252.3 LDB: ============== END OF LOAD BALANCING =============== 58252.3 LDB: =============== DONE WITH MIGRATION ================ 58252.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58252.6 LDB: Largest compute 3084 load 0.042462 is 12.9% of average load 0.329254 LDB: Average compute 0.011248 is 3.4% of average load 0.329254 LDB: TIME 58252.6 LOAD: AVG 0.329254 MAX 0.351136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58252.6 LOAD: AVG 0.329254 MAX 0.351136 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58252.6 LOAD: AVG 0.329254 MAX 0.346983 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58252.6 LDB: =============== DONE WITH MIGRATION ================ 58252.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44967500 387.101 372.384 138.709 372.384 242.777 2.78761 138.709 2.78761 889.486 GPRESSURE: 44967500 387.962 256.728 103.048 395.129 325.018 104.077 8.47822 -112.17 834.997 PRESSAVG: 44967500 72.9665 16.2182 1.62811 16.2182 18.3058 17.698 1.62811 17.698 28.5457 GPRESSAVG: 44967500 73.0834 15.622 0.509764 16.5061 17.9207 18.7149 1.79959 15.2089 30.8411 TIMING: 44967500 CPU: 58251.7, 0.00922409/step Wall: 58251.7, 0.00922409/step, 12.8945 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44967500 1932.9814 10317.8149 6874.0582 90.0385 -81524.6616 656.9267 0.0000 0.0000 24261.4597 -37391.3821 308.3178 -61652.8418 -37207.2314 309.5021 506.4548 515.9925 349100.1690 39.9393 40.6151 PRESSURE: 44968000 294.958 -240.293 -38.9773 -240.293 252.991 -132.658 -38.9773 -132.658 253.75 GPRESSURE: 44968000 282.016 -215.752 84.2258 -259.745 259.719 -187.394 -88.1545 -173.265 215.134 PRESSAVG: 44968000 12.404 -11.7446 21.3997 -11.7446 -40.8478 -15.0229 21.3997 -15.0229 -38.3883 GPRESSAVG: 44968000 12.3227 -12.144 22.6777 -12.3546 -39.3694 -16.3348 20.8233 -13.7777 -38.0003 TIMING: 44968000 CPU: 58256.3, 0.00918919/step Wall: 58256.3, 0.00918919/step, 12.8444 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44968000 1854.7417 10354.4196 6886.5237 86.6417 -81522.7889 588.1015 0.0000 0.0000 24385.6003 -37366.7605 309.8954 -61752.3607 -37197.7330 308.9813 267.2328 252.2900 350008.3196 -22.2774 -21.6823 PRESSURE: 44968500 27.5329 106.168 -238.6 106.168 -46.9822 -289.521 -238.6 -289.521 7.00012 GPRESSURE: 44968500 116.321 19.4319 -276.989 182.073 -110.126 -223.817 -146.924 -39.0636 -73.9553 PRESSAVG: 44968500 11.0766 11.8882 34.2587 11.8882 22.8767 -29.1212 34.2587 -29.1212 1.92216 GPRESSAVG: 44968500 11.7411 11.4309 34.3016 11.4874 23.1616 -27.896 31.9775 -29.1965 -0.330772 TIMING: 44968500 CPU: 58260.9, 0.00923452/step Wall: 58260.9, 0.00923452/step, 12.9065 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44968500 1846.0567 10484.2724 6936.8840 91.9570 -81144.8978 479.9108 0.0000 0.0000 24131.2575 -37174.5594 306.6632 -61305.8169 -36988.9289 309.8676 -4.1497 -22.5867 350329.7129 11.9585 11.5240 LDB: ============= START OF LOAD BALANCING ============== 58267 LDB: ============== END OF LOAD BALANCING =============== 58267 LDB: =============== DONE WITH MIGRATION ================ 58267 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58267.4 LDB: Largest compute 732 load 0.043153 is 13.1% of average load 0.328806 LDB: Average compute 0.011264 is 3.4% of average load 0.328806 LDB: TIME 58267.4 LOAD: AVG 0.328806 MAX 0.357148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58267.4 LOAD: AVG 0.328806 MAX 0.357148 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58267.4 LOAD: AVG 0.328806 MAX 0.346516 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58267.4 LDB: =============== DONE WITH MIGRATION ================ 58267.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44969000 -248.636 379.279 11.3012 379.279 -266.312 11.8109 11.3012 11.8109 -222.4 GPRESSURE: 44969000 -239.358 461.938 -236.383 241.043 -215.059 85.4343 -45.0779 -55.447 -220.751 PRESSAVG: 44969000 -26.06 -49.4922 -47.625 -49.4922 10.5618 14.3254 -47.625 14.3254 7.08366 GPRESSAVG: 44969000 -26.957 -49.0238 -50.762 -50.6303 8.43985 14.7972 -47.9347 13.6824 8.60456 TIMING: 44969000 CPU: 58265.5, 0.00929219/step Wall: 58265.5, 0.00929219/step, 12.9858 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44969000 1895.3413 10448.1036 6884.7368 88.1356 -81333.5689 473.6911 0.0000 0.0000 24571.5547 -36972.0058 312.2585 -61543.5605 -36785.5910 311.2062 -245.7828 -225.0560 349410.0461 -2.8048 -3.3042 PRESSURE: 44969500 126.689 -63.889 65.6968 -63.889 76.5944 86.153 65.6968 86.153 446.661 GPRESSURE: 44969500 172.59 149.899 -1.59238 -74.9316 74.561 111.148 172.911 14.4574 468.381 PRESSAVG: 44969500 -7.99897 -5.81987 -52.3138 -5.81987 -15.8322 -43.5821 -52.3138 -43.5821 1.46002 GPRESSAVG: 44969500 -9.46205 -6.52677 -49.1821 -6.87919 -16.6582 -44.5711 -54.4743 -43.4411 1.83324 TIMING: 44969500 CPU: 58270.1, 0.0092218/step Wall: 58270.1, 0.0092218/step, 12.8862 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44969500 1881.1325 10450.8750 6925.4236 84.8749 -81272.8022 769.6998 0.0000 0.0000 24301.6451 -36859.1513 308.8285 -61160.7964 -36678.1048 310.5744 216.6482 238.5105 351919.3562 -7.4571 -8.0957 PRESSURE: 44970000 -173.073 -245.397 434.271 -245.397 319.628 93.8094 434.271 93.8094 -404.721 GPRESSURE: 44970000 -339.652 -392.202 409.303 -215.506 393.804 84.9582 307.542 353.026 -308.276 PRESSAVG: 44970000 -15.8273 -51.6137 -6.86591 -51.6137 -11.3463 -0.00229775 -6.86591 -0.00229777 -5.11206 GPRESSAVG: 44970000 -16.5173 -52.4874 -6.22004 -51.0989 -10.0103 0.079451 -6.53582 0.454494 -6.0938 TIMING: 44970000 CPU: 58274.8, 0.00927946/step Wall: 58274.8, 0.00927946/step, 12.9655 hours remaining, 3914.058594 MB of memory 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 1901.7167 10310.8099 6875.4353 90.5075 -81139.0919 406.7383 0.0000 0.0000 24611.3592 -36942.5250 312.7644 -61553.8842 -36761.0443 310.5634 -86.0555 -84.7080 351640.3956 -10.7619 -10.8738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44970000 WRITING COORDINATES TO DCD FILE AT STEP 44970000 WRITING COORDINATES TO RESTART FILE AT STEP 44970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44970500 -260.808 262.319 -76.9253 262.319 -348.622 -96.8036 -76.9253 -96.8036 -191.445 GPRESSURE: 44970500 -323.423 133.271 -191.418 185.296 -262.682 -143.815 -110.228 -54.2624 -169.887 PRESSAVG: 44970500 20.8262 -3.56344 0.105854 -3.56344 -16.8806 -21.6525 0.105855 -21.6525 13.4055 GPRESSAVG: 44970500 18.398 -3.17151 -0.694981 -1.50412 -17.4566 -22.977 0.714676 -20.0882 13.3654 TIMING: 44970500 CPU: 58279.4, 0.00923041/step Wall: 58279.4, 0.00923041/step, 12.8957 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44970500 1815.1736 10394.2147 6918.0983 96.7038 -81229.3435 519.6637 0.0000 0.0000 24306.9281 -37178.5613 308.8956 -61485.4894 -36994.8633 309.6782 -266.9585 -251.9974 350064.4366 5.7837 4.7689 LDB: ============= START OF LOAD BALANCING ============== 58281.8 LDB: ============== END OF LOAD BALANCING =============== 58281.8 LDB: =============== DONE WITH MIGRATION ================ 58281.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58282.2 LDB: Largest compute 3083 load 0.045034 is 13.7% of average load 0.328602 LDB: Average compute 0.011229 is 3.4% of average load 0.328602 LDB: TIME 58282.2 LOAD: AVG 0.328602 MAX 0.35483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58282.2 LOAD: AVG 0.328602 MAX 0.35483 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58282.2 LOAD: AVG 0.328602 MAX 0.346389 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58282.2 LDB: =============== DONE WITH MIGRATION ================ 58282.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44971000 -283.114 -305.276 -198.746 -305.276 480.767 -115.515 -198.746 -115.515 182.061 GPRESSURE: 44971000 -122.443 -322.102 23.0642 -230.274 387.456 -142.726 -27.499 61.3247 126.572 PRESSAVG: 44971000 90.1662 -12.0773 1.83227 -12.0773 -35.4069 -48.7111 1.83227 -48.7111 -8.20715 GPRESSAVG: 44971000 90.673 -14.0722 1.38853 -11.3613 -35.3456 -48.4791 4.20175 -49.0106 -7.85029 TIMING: 44971000 CPU: 58284, 0.00933103/step Wall: 58284, 0.00933103/step, 13.0349 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44971000 1876.7367 10482.7753 6971.6958 84.3868 -81343.2790 658.8580 0.0000 0.0000 24446.7795 -36822.0470 310.6729 -61268.8265 -36643.3556 309.8705 126.5713 130.5283 350164.9980 15.5174 15.8257 PRESSURE: 44971500 196.319 22.7597 -102.407 22.7597 -269.401 -321.711 -102.407 -321.711 239.505 GPRESSURE: 44971500 272.007 -56.7783 -99.3624 149.528 -260.696 -203.454 -269.179 -318.699 192.533 PRESSAVG: 44971500 59.0029 25.4759 19.9018 25.4759 -23.9264 -54.6147 19.9018 -54.6147 -30.9454 GPRESSAVG: 44971500 60.373 26.7293 19.8781 24.9656 -24.5253 -55.1836 18.5918 -54.1535 -30.7731 TIMING: 44971500 CPU: 58288.7, 0.00922807/step Wall: 58288.7, 0.00922807/step, 12.8898 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44971500 1886.3607 10436.3633 6862.1474 95.0868 -81683.5108 779.4720 0.0000 0.0000 24568.8589 -37055.2217 312.2243 -61624.0806 -36873.3608 310.8521 55.4746 67.9479 348867.0176 1.3771 1.6915 PRESSURE: 44972000 200.971 54.9851 -253.43 54.9851 -419.047 245.226 -253.43 245.226 -363.722 GPRESSURE: 44972000 195.695 -129.959 -158.528 108.846 -316.798 111.843 73.8054 283.197 -444.091 PRESSAVG: 44972000 -19.0825 1.55105 10.0858 1.55105 -24.8846 28.9753 10.0858 28.9753 -4.8285 GPRESSAVG: 44972000 -21.0438 0.854905 11.0747 1.95516 -23.9579 27.9581 10.1148 27.2079 -4.41792 TIMING: 44972000 CPU: 58293.3, 0.00922644/step Wall: 58293.3, 0.00922644/step, 12.8863 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44972000 1887.1373 10360.3765 6883.8996 90.0421 -81247.3729 445.4653 0.0000 0.0000 24433.2668 -37147.1854 310.5011 -61580.4521 -36965.9719 309.6732 -193.9325 -188.3979 351556.8112 -16.2652 -16.4732 LDB: ============= START OF LOAD BALANCING ============== 58296.7 LDB: ============== END OF LOAD BALANCING =============== 58296.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58296.7 LDB: ============= START OF LOAD BALANCING ============== 58297 LDB: Largest compute 458 load 0.043020 is 13.0% of average load 0.329867 LDB: Average compute 0.011200 is 3.4% of average load 0.329867 LDB: TIME 58297 LOAD: AVG 0.329867 MAX 0.354287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58297 LOAD: AVG 0.329867 MAX 0.354287 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58297 LOAD: AVG 0.329867 MAX 0.347274 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58297.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58297.1 PRESSURE: 44972500 318.107 -128.102 74.6957 -128.102 82.6095 81.9187 74.6957 81.9187 313.488 GPRESSURE: 44972500 252.139 34.2441 79.4119 -234.685 163.637 237.658 35.8241 -10.8897 438.259 PRESSAVG: 44972500 -12.5578 -30.6105 -10.517 -30.6105 8.86125 38.601 -10.517 38.601 1.01786 GPRESSAVG: 44972500 -13.405 -30.9174 -6.85711 -31.2512 9.88773 37.8595 -9.90589 39.3792 0.805916 TIMING: 44972500 CPU: 58298, 0.00935702/step Wall: 58298, 0.00935702/step, 13.0673 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44972500 1956.2204 10341.6287 6843.7196 81.2943 -81683.8479 781.6925 0.0000 0.0000 24496.8253 -37182.4671 311.3088 -61679.2924 -37013.6588 308.8874 238.0681 284.6782 349245.3429 -0.8929 -0.9038 PRESSURE: 44973000 -322.646 43.2193 -177.332 43.2193 528.658 239.787 -177.332 239.787 -161.502 GPRESSURE: 44973000 -201.873 106.782 -196.307 24.6805 392.997 266.693 -65.76 200.243 -118.76 PRESSAVG: 44973000 21.9279 42.7189 -38.4074 42.7189 -49.8762 12.2832 -38.4074 12.2832 -6.38047 GPRESSAVG: 44973000 24.149 43.5309 -40.7244 42.6758 -48.292 12.6691 -40.7122 9.61291 -7.14106 TIMING: 44973000 CPU: 58302.6, 0.00934151/step Wall: 58302.6, 0.00934151/step, 13.0444 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44973000 1924.2602 10406.1531 6919.9268 96.6476 -81491.0133 689.5553 0.0000 0.0000 24225.5147 -37228.9556 307.8610 -61454.4703 -37056.1946 309.3739 14.8366 24.1214 350207.6711 -11.4429 -10.4280 PRESSURE: 44973500 -197.472 115.293 75.7259 115.293 -272.192 -173.516 75.7259 -173.516 -236.769 GPRESSURE: 44973500 -10.0384 167.278 30.702 69.2641 -239.898 -196.117 215.832 -39.6906 -430.031 PRESSAVG: 44973500 -20.4736 9.22485 32.713 9.22485 -23.7773 -29.2134 32.713 -29.2134 28.9429 GPRESSAVG: 44973500 -20.1723 11.1178 36.5749 7.78704 -23.3357 -26.6206 33.328 -29.6013 30.1087 TIMING: 44973500 CPU: 58307.3, 0.00925903/step Wall: 58307.3, 0.00925903/step, 12.9279 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44973500 1899.8750 10423.2827 6883.0632 82.1610 -81677.2608 642.9101 0.0000 0.0000 24449.1261 -37296.8425 310.7027 -61745.9687 -37114.4137 309.4596 -235.4779 -226.6559 351296.2561 -5.1027 -4.4664 LDB: ============= START OF LOAD BALANCING ============== 58311.6 LDB: ============== END OF LOAD BALANCING =============== 58311.6 LDB: =============== DONE WITH MIGRATION ================ 58311.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58311.9 LDB: Largest compute 454 load 0.042328 is 12.9% of average load 0.328386 LDB: Average compute 0.011233 is 3.4% of average load 0.328386 LDB: TIME 58311.9 LOAD: AVG 0.328386 MAX 0.354337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58311.9 LOAD: AVG 0.328386 MAX 0.354337 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58311.9 LOAD: AVG 0.328386 MAX 0.346013 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58311.9 LDB: =============== DONE WITH MIGRATION ================ 58311.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44974000 -377.879 166.029 -13.9593 166.029 -54.5906 -249.868 -13.9593 -249.868 -45.0059 GPRESSURE: 44974000 -336.311 65.429 -195.311 26.8063 61.86 -103.098 138.086 -114.584 -162.495 PRESSAVG: 44974000 -59.2811 -35.0976 25.9353 -35.0976 42.965 -13.673 25.9353 -13.673 -5.13644 GPRESSAVG: 44974000 -58.2519 -34.9321 26.4216 -34.8877 43.3064 -13.1523 26.8171 -13.6365 -5.80099 TIMING: 44974000 CPU: 58311.9, 0.00927564/step Wall: 58311.9, 0.00927563/step, 12.9498 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44974000 1891.2910 10369.4331 6879.3782 84.3766 -81470.9818 619.4402 0.0000 0.0000 24487.6047 -37139.4579 311.1917 -61627.0626 -36957.9317 309.4389 -159.1586 -145.6488 349896.7258 -7.1509 -6.9155 PRESSURE: 44974500 -381.551 -25.015 130.822 -25.015 -567.524 -248.685 130.822 -248.685 -786.485 GPRESSURE: 44974500 -510.159 -108.049 100.634 -143.611 -382.404 -139.833 255.929 -141.736 -704.052 PRESSAVG: 44974500 -3.67629 2.18505 -20.0545 2.18505 44.7478 49.7694 -20.0545 49.7694 -4.24181 GPRESSAVG: 44974500 -4.96537 1.3072 -19.1662 2.18532 44.8889 50.2753 -20.697 47.8665 -3.79919 TIMING: 44974500 CPU: 58316.5, 0.0092865/step Wall: 58316.5, 0.0092865/step, 12.9637 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44974500 1935.2473 10497.9357 6827.2223 80.8055 -81247.1960 424.5079 0.0000 0.0000 24239.1895 -37242.2878 308.0348 -61481.4772 -37063.7397 309.4112 -578.5200 -532.2048 350534.2029 12.2765 12.0414 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 -141.74 -131.231 -474.096 -131.231 -285.197 84.5806 -474.096 84.5806 -648.568 GPRESSURE: 44975000 -46.911 -126.962 -449.821 -158.267 -414.166 154.547 -388.893 144.159 -531.523 PRESSAVG: 44975000 -46.3733 -34.1839 39.1407 -34.1839 13.4834 24.65 39.1407 24.65 15.5564 GPRESSAVG: 44975000 -46.0049 -35.8319 38.7725 -33.842 12.9828 24.7035 37.5752 26.1455 17.5211 TIMING: 44975000 CPU: 58321.2, 0.00925431/step Wall: 58321.2, 0.00925431/step, 12.9175 hours remaining, 3914.058594 MB of memory 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 1928.8267 10479.1422 6926.4835 85.5703 -81518.2835 508.5092 0.0000 0.0000 24448.0799 -37141.6716 310.6894 -61589.7515 -36970.2482 309.0702 -358.5019 -330.8667 349645.5744 -5.7778 -5.1670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44975000 LDB: ============= START OF LOAD BALANCING ============== 58326.4 LDB: ============== END OF LOAD BALANCING =============== 58326.4 LDB: =============== DONE WITH MIGRATION ================ 58326.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58326.8 LDB: Largest compute 732 load 0.043059 is 13.1% of average load 0.329010 LDB: Average compute 0.011221 is 3.4% of average load 0.329010 LDB: TIME 58326.8 LOAD: AVG 0.32901 MAX 0.353199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58326.8 LOAD: AVG 0.32901 MAX 0.353199 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58326.8 LOAD: AVG 0.32901 MAX 0.346782 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58326.8 LDB: =============== DONE WITH MIGRATION ================ 58326.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44975500 139.18 83.8271 -272.467 83.8271 312.085 31.668 -272.467 31.668 -667.424 GPRESSURE: 44975500 71.1812 170.037 -374.533 -196.668 265.704 73.534 -352.369 -88.4897 -487.27 PRESSAVG: 44975500 3.26714 -37.1215 -50.346 -37.1215 52.7271 -28.291 -50.346 -28.291 20.7531 GPRESSAVG: 44975500 3.49708 -38.6993 -51.9281 -39.371 54.0149 -27.2604 -50.2433 -28.7967 19.2028 TIMING: 44975500 CPU: 58325.8, 0.0092997/step Wall: 58325.8, 0.0092997/step, 12.9795 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44975500 1907.4174 10541.7107 6865.0379 96.5213 -81485.4014 787.3917 0.0000 0.0000 24140.3098 -37147.0125 306.7782 -61287.3223 -36981.1338 309.0998 -72.0529 -50.1283 351105.7367 25.5825 25.5716 PRESSURE: 44976000 -456.785 295.793 240.176 295.793 -374.297 95.0618 240.176 95.0618 -153.345 GPRESSURE: 44976000 -398.237 120.135 355.275 280.694 -295.33 210.368 200.434 294.284 -309.732 PRESSAVG: 44976000 -48.7176 -42.7968 -35.6273 -42.7968 37.9992 -42.0662 -35.6273 -42.0662 4.35304 GPRESSAVG: 44976000 -48.1854 -42.9618 -35.956 -41.6228 38.6782 -43.2278 -36.8981 -42.3409 4.03353 TIMING: 44976000 CPU: 58330.5, 0.00928269/step Wall: 58330.5, 0.00928269/step, 12.9545 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44976000 1899.7949 10553.6472 6848.1528 82.8993 -81210.8456 340.4614 0.0000 0.0000 24634.5917 -36851.2984 313.0596 -61485.8901 -36677.8080 310.7050 -328.1425 -334.4326 349520.9711 -2.1218 -1.8246 PRESSURE: 44976500 -191.539 -11.3077 70.5984 -11.3077 -447.824 234.277 70.5984 234.277 -336.956 GPRESSURE: 44976500 -353.64 -20.4707 74.8639 -120.737 -444.196 259.546 136.598 162.857 -185.139 PRESSAVG: 44976500 6.53893 7.88524 47.4392 7.88524 -17.0278 -6.13911 47.4392 -6.13911 30.6888 GPRESSAVG: 44976500 6.59107 8.10842 47.4432 6.54993 -18.1861 -5.80111 47.0269 -7.03593 29.5836 TIMING: 44976500 CPU: 58335.1, 0.00924802/step Wall: 58335.1, 0.00924802/step, 12.9048 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44976500 1837.7992 10414.0354 6792.0467 79.7944 -81224.8024 488.9854 0.0000 0.0000 24208.9053 -37403.2358 307.6499 -61612.1411 -37222.6685 309.4954 -325.4396 -327.6582 351998.1640 6.7333 5.9962 LDB: ============= START OF LOAD BALANCING ============== 58341.2 LDB: ============== END OF LOAD BALANCING =============== 58341.2 LDB: =============== DONE WITH MIGRATION ================ 58341.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58341.6 LDB: Largest compute 3083 load 0.043900 is 13.3% of average load 0.329419 LDB: Average compute 0.011237 is 3.4% of average load 0.329419 LDB: TIME 58341.6 LOAD: AVG 0.329419 MAX 0.354425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58341.6 LOAD: AVG 0.329419 MAX 0.354425 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58341.6 LOAD: AVG 0.329419 MAX 0.346826 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58341.6 LDB: =============== DONE WITH MIGRATION ================ 58341.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44977000 365.737 -224.887 108.375 -224.887 712.111 -16.3252 108.375 -16.3252 237.742 GPRESSURE: 44977000 402.569 -135.966 34.56 -294.211 746.955 -32.392 -74.7762 4.43297 199.165 PRESSAVG: 44977000 1.75689 -19.5489 -26.1142 -19.5489 25.6861 -11.0711 -26.1142 -11.0711 28.2616 GPRESSAVG: 44977000 1.25712 -19.37 -28.4662 -17.2325 25.7972 -11.2971 -24.0437 -10.523 29.2697 TIMING: 44977000 CPU: 58339.7, 0.00927721/step Wall: 58339.7, 0.00927721/step, 12.9443 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44977000 1913.6074 10469.9148 6870.4066 87.4057 -81549.9778 709.1668 0.0000 0.0000 24393.8532 -37105.6234 310.0003 -61499.4766 -36926.0375 308.5909 438.5299 449.5628 348125.1928 18.5682 18.7747 PRESSURE: 44977500 173.236 -147.049 -174.18 -147.049 -4.6287 -398.714 -174.18 -398.714 -82.8201 GPRESSURE: 44977500 109.6 -146.542 -191.103 -137.354 -68.7139 -355.956 -171.763 -363.251 146.044 PRESSAVG: 44977500 -36.2664 -81.8493 39.9029 -81.8493 85.9608 -99.2056 39.9029 -99.2056 42.4312 GPRESSAVG: 44977500 -36.1619 -80.3276 39.9368 -80.945 86.0809 -98.8718 38.2739 -98.4868 41.44 TIMING: 44977500 CPU: 58344.4, 0.00928661/step Wall: 58344.4, 0.00928661/step, 12.9561 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44977500 1915.2276 10425.5297 6855.0213 90.7339 -81075.6266 426.4053 0.0000 0.0000 24277.6883 -37085.0205 308.5240 -61362.7088 -36901.2015 309.8750 28.5956 62.3101 350579.7887 30.7085 30.4530 PRESSURE: 44978000 1.6211 369.609 368.704 369.609 -74.4937 138.262 368.704 138.262 -400.322 GPRESSURE: 44978000 -123.918 278.822 323.014 164.888 13.8348 149.899 322.472 215.692 -382.064 PRESSAVG: 44978000 3.00994 -7.39073 34.7865 -7.39073 30.8128 -43.8272 34.7865 -43.8272 25.193 GPRESSAVG: 44978000 2.21553 -6.18229 35.8027 -8.09826 31.8508 -44.1815 33.1511 -44.7428 24.8202 TIMING: 44978000 CPU: 58349, 0.0093014/step Wall: 58349, 0.0093014/step, 12.9754 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44978000 1961.9565 10450.4086 6830.2599 98.9517 -81403.9285 597.1969 0.0000 0.0000 24265.3348 -37199.8201 308.3670 -61465.1549 -37023.2223 310.1905 -157.7315 -164.0493 350251.7342 19.6719 19.6288 PRESSURE: 44978500 -578.419 319.683 185.054 319.683 444.797 -25.4576 185.054 -25.4576 -125.541 GPRESSURE: 44978500 -621.915 504.255 153.003 106.736 476.337 -152.546 171.448 -2.46673 -80.2704 PRESSAVG: 44978500 -51.8984 -42.896 -8.10186 -42.896 4.96571 7.02197 -8.10186 7.02197 -3.66701 GPRESSAVG: 44978500 -52.5034 -41.5496 -10.2346 -43.9494 5.49947 6.97202 -7.48214 5.95018 -1.9458 TIMING: 44978500 CPU: 58353.6, 0.0092823/step Wall: 58353.6, 0.0092823/step, 12.9475 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44978500 1869.1131 10541.8428 6899.0837 89.8616 -81189.8650 387.8449 0.0000 0.0000 24268.7797 -37133.3393 308.4108 -61402.1190 -36955.1917 309.4738 -86.3876 -75.2828 350462.8658 -16.8666 -16.3166 LDB: ============= START OF LOAD BALANCING ============== 58356.1 LDB: ============== END OF LOAD BALANCING =============== 58356.1 LDB: =============== DONE WITH MIGRATION ================ 58356.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58356.5 LDB: Largest compute 3084 load 0.044665 is 13.6% of average load 0.328182 LDB: Average compute 0.011200 is 3.4% of average load 0.328182 LDB: TIME 58356.5 LOAD: AVG 0.328182 MAX 0.355201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58356.5 LOAD: AVG 0.328182 MAX 0.355201 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58356.5 LOAD: AVG 0.328182 MAX 0.345922 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58356.5 LDB: =============== DONE WITH MIGRATION ================ 58356.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44979000 386.02 -97.7744 104.67 -97.7744 -139.829 362.937 104.67 362.937 149.832 GPRESSURE: 44979000 441.491 -8.09534 94.4775 -234.675 -115.475 221.666 36.1151 423.936 136.647 PRESSAVG: 44979000 -16.7613 18.8458 27.4389 18.8458 11.8891 16.7784 27.4389 16.7784 -1.22991 GPRESSAVG: 44979000 -16.5315 20.6558 27.9849 20.6907 10.9251 16.8577 29.0446 17.2323 -0.184305 TIMING: 44979000 CPU: 58358.3, 0.00927167/step Wall: 58358.3, 0.00927167/step, 12.9314 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44979000 1914.4627 10564.0235 6820.4797 81.3783 -81711.0670 682.2733 0.0000 0.0000 24230.1341 -37418.3155 307.9197 -61648.4496 -37252.2788 309.6140 132.0075 154.2212 350793.5456 -2.0340 -1.9303 PRESSURE: 44979500 -450.697 -153.669 -255.092 -153.669 119.607 238.784 -255.092 238.784 -216.878 GPRESSURE: 44979500 -343.491 -211.931 -255.876 -70.2167 43.9942 269.798 -190.758 289.966 -185.445 PRESSAVG: 44979500 41.1549 23.1053 15.4028 23.1053 18.6967 3.30658 15.4028 3.30658 -6.49372 GPRESSAVG: 44979500 42.8423 23.3679 14.1636 22.7142 18.7167 1.13727 14.5875 4.18126 -6.68346 TIMING: 44979500 CPU: 58362.9, 0.00928583/step Wall: 58362.9, 0.00928583/step, 12.9499 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44979500 1957.8083 10522.7586 6835.9840 97.5172 -81198.5916 384.2850 0.0000 0.0000 24293.7278 -37106.5107 308.7279 -61400.2385 -36924.2193 309.7666 -182.6562 -161.6471 348773.1448 17.7859 18.2919 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 -124.385 123.32 147.02 123.32 328.577 -241.419 147.02 -241.419 -401.143 GPRESSURE: 44980000 104.157 -37.9131 92.1493 40.1511 131.394 -234.456 267.295 -143.421 -423.537 PRESSAVG: 44980000 -34.04 31.1976 70.6478 31.1976 19.8723 -14.8817 70.6478 -14.8817 -14.7704 GPRESSAVG: 44980000 -35.2864 30.4045 71.3885 32.2491 20.3415 -13.8836 69.4969 -14.7342 -15.0433 TIMING: 44980000 CPU: 58367.6, 0.00933151/step Wall: 58367.6, 0.00933151/step, 13.0123 hours remaining, 3914.058594 MB of memory 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 1892.1154 10555.1794 6904.2725 76.7146 -81364.0531 516.0268 0.0000 0.0000 24536.1257 -36883.6187 311.8083 -61419.7444 -36701.9811 311.4179 -65.6501 -62.6621 349021.4332 -9.6460 -9.9961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44980000 LDB: ============= START OF LOAD BALANCING ============== 58371 LDB: ============== END OF LOAD BALANCING =============== 58371 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58371 LDB: ============= START OF LOAD BALANCING ============== 58371.4 LDB: Largest compute 3083 load 0.046851 is 14.2% of average load 0.330773 LDB: Average compute 0.011260 is 3.4% of average load 0.330773 LDB: TIME 58371.4 LOAD: AVG 0.330773 MAX 0.35805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58371.4 LOAD: AVG 0.330773 MAX 0.35805 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58371.4 LOAD: AVG 0.330773 MAX 0.347494 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58371.4 LDB: =============== DONE WITH MIGRATION ================ 58371.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44980500 337.284 24.8985 349.792 24.8985 629.152 -111.806 349.792 -111.806 522.522 GPRESSURE: 44980500 470.271 -111.236 231.616 24.7646 598.347 -122.573 58.5969 -64.1833 475.64 PRESSAVG: 44980500 -47.6511 -21.677 92.2134 -21.677 41.3449 12.0526 92.2134 12.0526 -46.5979 GPRESSAVG: 44980500 -48.4895 -20.7717 92.3984 -20.9249 43.8228 9.72991 91.8007 12.4336 -46.4751 TIMING: 44980500 CPU: 58372.3, 0.00933055/step Wall: 58372.3, 0.00933055/step, 13.0096 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44980500 1838.7581 10409.1525 6895.7485 93.0942 -81656.5563 792.8949 0.0000 0.0000 24357.4025 -37269.5057 309.5370 -61626.9082 -37104.9545 310.1904 496.3193 514.7529 348877.6581 -17.6347 -17.0473 PRESSURE: 44981000 456.893 68.6597 -36.2397 68.6597 465.175 -191.25 -36.2397 -191.25 -330.455 GPRESSURE: 44981000 422.944 75.0399 -62.4892 62.5738 569.652 -127.716 -82.9261 -73.3207 -378.851 PRESSAVG: 44981000 -51.3614 10.773 58.3925 10.773 69.7821 12.3171 58.3925 12.3171 19.7071 GPRESSAVG: 44981000 -51.235 12.6061 58.7102 11.1729 69.7676 14.0285 59.1359 13.146 20.2324 TIMING: 44981000 CPU: 58376.9, 0.00926906/step Wall: 58376.9, 0.00926906/step, 12.9226 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44981000 1898.7786 10500.1180 6902.7802 96.2896 -82008.8160 941.0808 0.0000 0.0000 24200.2194 -37469.5495 307.5395 -61669.7689 -37299.8774 309.5605 197.2045 204.5816 347788.4480 12.7092 12.9217 PRESSURE: 44981500 -419.554 40.3368 371.455 40.3368 -212.256 -254.246 371.455 -254.246 -371.296 GPRESSURE: 44981500 -421.127 75.7353 458.184 -109.329 -160.731 -182.626 319.865 -126.228 -351.197 PRESSAVG: 44981500 -12.1071 11.5327 108.824 11.5327 1.00218 -4.19839 108.824 -4.19839 -15.7962 GPRESSAVG: 44981500 -11.6065 10.3916 106.896 11.6501 2.47173 -3.35981 110.868 -4.71131 -16.2876 TIMING: 44981500 CPU: 58381.6, 0.00943746/step Wall: 58381.6, 0.00943746/step, 13.1561 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44981500 1903.2070 10521.7680 6840.4731 82.6281 -81398.4750 533.0955 0.0000 0.0000 24206.6226 -37310.6808 307.6209 -61517.3034 -37139.8568 309.0284 -334.3688 -311.0185 349960.5143 -8.9670 -8.4741 LDB: ============= START OF LOAD BALANCING ============== 58385.9 LDB: ============== END OF LOAD BALANCING =============== 58385.9 LDB: =============== DONE WITH MIGRATION ================ 58385.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58386.3 LDB: Largest compute 454 load 0.044307 is 13.5% of average load 0.328904 LDB: Average compute 0.011230 is 3.4% of average load 0.328904 LDB: TIME 58386.3 LOAD: AVG 0.328904 MAX 0.361605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58386.3 LOAD: AVG 0.328904 MAX 0.361605 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58386.3 LOAD: AVG 0.328904 MAX 0.346462 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58386.3 LDB: =============== DONE WITH MIGRATION ================ 58386.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44982000 -655.374 183.712 -470.28 183.712 231.849 3.80034 -470.28 3.80034 -430.237 GPRESSURE: 44982000 -535.45 58.1077 -234.954 103.12 236.403 8.73094 -275.785 -9.23965 -481.952 PRESSAVG: 44982000 76.4096 74.8312 53.0056 74.8312 -86.636 52.7092 53.0056 52.7092 -4.30078 GPRESSAVG: 44982000 76.2022 75.3945 52.1233 78.3802 -85.7918 52.0856 52.4171 53.0621 -3.77275 TIMING: 44982000 CPU: 58386.3, 0.00933327/step Wall: 58386.3, 0.00933327/step, 13.0095 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44982000 1929.8757 10443.8218 6893.2314 95.6078 -81130.6285 462.8017 0.0000 0.0000 24205.0405 -37100.2497 307.6008 -61305.2902 -36923.5046 309.8361 -284.5873 -260.3330 350786.5634 -4.8424 -4.4541 PRESSURE: 44982500 143.089 95.1281 248.566 95.1281 -378.133 -42.9064 248.566 -42.9064 -599.45 GPRESSURE: 44982500 -20.5422 -53.3441 246.578 63.535 -227.239 -137.237 230.278 -180.876 -492.878 PRESSAVG: 44982500 -13.3912 -41.0892 79.0679 -41.0892 -8.80786 55.1306 79.0679 55.1306 -8.84114 GPRESSAVG: 44982500 -15.307 -44.2921 79.5684 -41.1636 -9.57744 56.0393 80.3483 54.9004 -8.93736 TIMING: 44982500 CPU: 58390.9, 0.00928423/step Wall: 58390.9, 0.00928423/step, 12.9399 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44982500 1874.5734 10481.9050 6934.6488 82.9629 -81378.6417 389.8896 0.0000 0.0000 24656.9153 -36957.7467 313.3433 -61614.6620 -36775.4916 310.2874 -278.1647 -246.8864 350345.7707 -10.3467 -11.2739 PRESSURE: 44983000 -60.0703 -35.506 -272.981 -35.506 176.936 -403.343 -272.981 -403.343 503.73 GPRESSURE: 44983000 45.944 89.8022 -244.264 -78.4988 129.174 -357.22 -216.334 -468.193 528.017 PRESSAVG: 44983000 -2.18064 7.1352 32.9888 7.1352 -9.58767 13.9881 32.9888 13.9881 1.11825 GPRESSAVG: 44983000 -1.63447 8.75039 33.6466 6.63508 -8.6181 14.1077 31.9567 12.7088 0.320712 TIMING: 44983000 CPU: 58395.5, 0.00924511/step Wall: 58395.5, 0.00924511/step, 12.8841 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44983000 1892.1142 10365.4223 6895.2410 83.9386 -81354.6455 537.4182 0.0000 0.0000 24483.5696 -37096.9415 311.1404 -61580.5111 -36928.4569 310.3739 206.8652 234.3784 349538.5930 -3.5500 -3.3106 LDB: ============= START OF LOAD BALANCING ============== 58400.8 LDB: ============== END OF LOAD BALANCING =============== 58400.8 LDB: =============== DONE WITH MIGRATION ================ 58400.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58401.2 LDB: Largest compute 3084 load 0.050227 is 15.2% of average load 0.330663 LDB: Average compute 0.011252 is 3.4% of average load 0.330663 LDB: TIME 58401.2 LOAD: AVG 0.330663 MAX 0.365046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58401.2 LOAD: AVG 0.330663 MAX 0.365046 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58401.2 LOAD: AVG 0.330663 MAX 0.348008 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58401.2 LDB: =============== DONE WITH MIGRATION ================ 58401.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44983500 461.229 -123.844 -21.6849 -123.844 -328.567 -80.7953 -21.6849 -80.7953 -267.527 GPRESSURE: 44983500 429.888 -117.853 -22.5368 -199.418 -252.695 -67.39 -27.6623 -100.84 -213.107 PRESSAVG: 44983500 55.921 16.3663 25.1451 16.3663 -29.1106 6.336 25.1451 6.336 -10.4429 GPRESSAVG: 44983500 56.1073 18.0775 22.6525 15.6464 -30.218 6.61914 27.4896 6.76163 -8.72227 TIMING: 44983500 CPU: 58400.2, 0.00930156/step Wall: 58400.2, 0.00930156/step, 12.9615 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44983500 1866.5625 10439.1892 6851.1017 81.6418 -81449.5659 679.5637 0.0000 0.0000 24512.9208 -37018.5862 311.5134 -61531.5070 -36840.5799 309.7072 -44.9549 -11.9714 349285.2235 5.4558 5.7224 PRESSURE: 44984000 250.303 -206.64 -303.365 -206.64 191.4 -0.722532 -303.365 -0.722532 -0.238062 GPRESSURE: 44984000 282.911 -224.641 -115.437 -123.682 265.884 154.066 -194.293 44.8155 -64.216 PRESSAVG: 44984000 -47.0743 25.9237 31.7745 25.9237 31.4928 -34.4466 31.7745 -34.4466 4.58329 GPRESSAVG: 44984000 -49.2526 24.2596 31.8527 23.7239 33.5687 -34.1039 31.2016 -34.7056 6.00653 TIMING: 44984000 CPU: 58404.8, 0.00924722/step Wall: 58404.8, 0.00924722/step, 12.8845 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44984000 1958.7350 10347.6492 6902.3517 101.0825 -81240.7537 590.8589 0.0000 0.0000 24264.7376 -37075.3388 308.3594 -61340.0763 -36897.0011 309.9243 147.1547 161.5264 350074.1573 -3.6661 -3.2258 PRESSURE: 44984500 343.578 30.704 -51.8038 30.704 -128.865 -385.45 -51.8038 -385.45 373.475 GPRESSURE: 44984500 301.602 -111.768 -41.9678 23.2375 15.0497 -459.32 86.1206 -187.104 372.967 PRESSAVG: 44984500 53.8027 -3.2794 4.20855 -3.2794 -28.6407 14.4384 4.20855 14.4384 -14.6153 GPRESSAVG: 44984500 53.2114 -2.52385 2.60395 -2.59068 -29.5374 13.4857 4.50524 14.9925 -13.6803 TIMING: 44984500 CPU: 58409.5, 0.00929906/step Wall: 58409.5, 0.00929905/step, 12.9554 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44984500 1900.3263 10506.4353 6882.5725 90.6231 -81254.9839 598.8546 0.0000 0.0000 24432.9571 -36843.2152 310.4972 -61276.1722 -36667.6752 309.6780 196.0626 229.8731 348671.9149 3.5156 3.3312 LDB: ============= START OF LOAD BALANCING ============== 58415.7 LDB: ============== END OF LOAD BALANCING =============== 58415.7 LDB: =============== DONE WITH MIGRATION ================ 58415.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58416 LDB: Largest compute 3083 load 0.043344 is 13.2% of average load 0.328153 LDB: Average compute 0.011200 is 3.4% of average load 0.328153 LDB: TIME 58416 LOAD: AVG 0.328153 MAX 0.355894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58416 LOAD: AVG 0.328153 MAX 0.355894 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58416 LOAD: AVG 0.328153 MAX 0.345829 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58416 LDB: =============== DONE WITH MIGRATION ================ 58416 Info: useSync: 1 useProxySync: 0 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 15.2949 50.6471 47.9755 50.6471 128.108 -77.7382 47.9755 -77.7382 -33.2258 GPRESSURE: 44985000 72.8934 -21.9367 -12.166 62.7973 136.501 98.4551 -0.773395 -253.279 -34.8081 PRESSAVG: 44985000 51.9661 -69.1988 10.4669 -69.1988 -50.5401 -69.5488 10.4669 -69.5488 -18.0045 GPRESSAVG: 44985000 50.7362 -68.8731 9.62449 -68.4097 -49.8402 -70.9908 11.0157 -68.609 -16.5261 TIMING: 44985000 CPU: 58414.2, 0.00940728/step Wall: 58414.2, 0.00940728/step, 13.1049 hours remaining, 3914.058594 MB of memory 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 1860.9793 10398.8208 6902.4381 86.9747 -81304.9089 588.7663 0.0000 0.0000 24478.6945 -36988.2351 311.0784 -61466.9296 -36800.8003 310.6639 36.7257 58.1955 350650.4201 -5.5262 -5.2100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44985000 PRESSURE: 44985500 -100.437 26.1035 -422.131 26.1035 132.541 -219.718 -422.131 -219.718 -546.419 GPRESSURE: 44985500 -165.632 -61.7909 -358.218 55.1462 48.6658 -319.219 -253.123 -199.563 -312.813 PRESSAVG: 44985500 -3.87346 -15.3594 20.246 -15.3594 -38.2438 -9.85463 20.246 -9.85463 -28.5075 GPRESSAVG: 44985500 -3.02374 -15.7715 20.2681 -17.3213 -37.5673 -10.113 22.1934 -9.90602 -27.3935 TIMING: 44985500 CPU: 58418.8, 0.00927765/step Wall: 58418.8, 0.00927765/step, 12.923 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44985500 1924.8318 10399.8195 6879.6056 92.7910 -81460.1482 609.6505 0.0000 0.0000 24128.9263 -37424.5236 306.6335 -61553.4498 -37247.7135 310.1562 -171.4381 -143.2596 349693.0504 -23.5416 -22.6615 PRESSURE: 44986000 384.853 -11.0972 -193.61 -11.0972 431.461 -297.452 -193.61 -297.452 374.066 GPRESSURE: 44986000 472.535 -78.1034 -17.4547 -157.732 324.588 -371.789 -145.305 -279.884 422.938 PRESSAVG: 44986000 18.3381 26.9491 5.60544 26.9491 -0.788215 -69.9406 5.60544 -69.9406 -23.9691 GPRESSAVG: 44986000 17.6084 28.1616 5.69377 25.8298 0.107084 -68.819 7.44918 -71.7001 -25.7646 TIMING: 44986000 CPU: 58423.4, 0.00926265/step Wall: 58423.4, 0.00926265/step, 12.9008 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44986000 1878.8326 10273.3758 6917.1730 99.9953 -81629.2293 845.8683 0.0000 0.0000 24218.9981 -37394.9862 307.7782 -61613.9843 -37225.7343 308.8329 396.7935 406.6868 350526.5729 -2.1397 -2.6830 PRESSURE: 44986500 -201.22 -82.2864 239.22 -82.2864 -318.254 -47.6701 239.22 -47.6701 -161.168 GPRESSURE: 44986500 -326.574 4.76422 274.655 -132.895 -198.991 19.9468 165.164 65.081 -72.7579 PRESSAVG: 44986500 3.75437 -18.6794 44.7862 -18.6794 -22.1128 -21.4048 44.7862 -21.4048 -2.68 GPRESSAVG: 44986500 4.39229 -19.251 44.0423 -18.2203 -22.2901 -23.7305 43.6572 -17.9842 -3.67566 TIMING: 44986500 CPU: 58428.1, 0.00926575/step Wall: 58428.1, 0.00926575/step, 12.9038 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44986500 1874.6983 10473.1963 6921.8579 100.8688 -81417.8168 464.5137 0.0000 0.0000 24326.3159 -37256.3658 309.1420 -61582.6817 -37089.3100 309.6587 -226.8807 -199.4411 349812.7611 -7.0128 -7.1912 LDB: ============= START OF LOAD BALANCING ============== 58430.5 LDB: ============== END OF LOAD BALANCING =============== 58430.5 LDB: =============== DONE WITH MIGRATION ================ 58430.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58430.9 LDB: Largest compute 3084 load 0.043099 is 13.1% of average load 0.328481 LDB: Average compute 0.011228 is 3.4% of average load 0.328481 LDB: TIME 58430.9 LOAD: AVG 0.328481 MAX 0.355233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58430.9 LOAD: AVG 0.328481 MAX 0.355233 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58430.9 LOAD: AVG 0.328481 MAX 0.34617 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58430.9 LDB: =============== DONE WITH MIGRATION ================ 58430.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44987000 184.068 30.5762 -77.524 30.5762 121.827 -112.33 -77.524 -112.33 -466.555 GPRESSURE: 44987000 69.4254 33.3349 -146.117 19.567 190.053 -5.23885 -18.3804 -102.719 -366.406 PRESSAVG: 44987000 34.6195 -11.0918 -13.5466 -11.0918 -45.5993 -60.362 -13.5466 -60.362 -3.30915 GPRESSAVG: 44987000 34.1365 -11.9527 -12.509 -9.23193 -47.0267 -60.2781 -14.2392 -61.3568 -3.46831 TIMING: 44987000 CPU: 58432.7, 0.0092788/step Wall: 58432.7, 0.0092788/step, 12.9207 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44987000 1906.4969 10424.3347 6916.7943 88.0593 -81111.7145 247.7164 0.0000 0.0000 24533.1538 -36995.1592 311.7705 -61528.3129 -36814.9052 309.9510 -53.5532 -35.6425 349430.1465 -4.7630 -5.4529 PRESSURE: 44987500 209.255 252.041 -383.672 252.041 -174.373 53.9396 -383.672 53.9396 -292.826 GPRESSURE: 44987500 73.9686 252.394 -310.819 271.451 35.0205 9.41373 -315.965 37.1864 -231.569 PRESSAVG: 44987500 -42.5591 7.284 9.37506 7.284 49.9065 31.5425 9.37506 31.5425 9.37211 GPRESSAVG: 44987500 -42.9741 7.3165 9.63635 5.40486 50.8898 29.6729 8.22459 29.5616 8.67736 TIMING: 44987500 CPU: 58437.4, 0.00933406/step Wall: 58437.4, 0.00933406/step, 12.9964 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44987500 1906.7751 10508.9027 6960.5158 90.8830 -81513.0715 684.6723 0.0000 0.0000 24283.2386 -37078.0840 308.5946 -61361.3226 -36893.1420 310.6210 -85.9811 -40.8598 349941.3913 5.5732 5.5310 PRESSURE: 44988000 112.136 -121.502 -90.7319 -121.502 189.32 -167.741 -90.7319 -167.741 -152.139 GPRESSURE: 44988000 29.0046 -86.1974 18.3723 -192.271 246.576 -29.3858 -188.29 -264.317 -88.4365 PRESSAVG: 44988000 9.94279 5.3666 -9.80687 5.3666 56.4883 22.6809 -9.80687 22.6809 -21.6055 GPRESSAVG: 44988000 10.5481 4.89116 -8.35721 5.73973 58.6264 23.4864 -10.3409 24.0619 -21.6605 TIMING: 44988000 CPU: 58442, 0.00933869/step Wall: 58442, 0.00933868/step, 13.0015 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44988000 1927.4154 10353.4569 6912.8116 96.1715 -81448.4297 534.0123 0.0000 0.0000 24313.6602 -37310.9017 308.9812 -61624.5619 -37133.1330 310.3151 49.7724 62.3815 348308.0955 14.9419 15.8380 LDB: ============= START OF LOAD BALANCING ============== 58445.4 LDB: ============== END OF LOAD BALANCING =============== 58445.4 LDB: =============== DONE WITH MIGRATION ================ 58445.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58445.8 LDB: Largest compute 3083 load 0.045347 is 13.8% of average load 0.328373 LDB: Average compute 0.011252 is 3.4% of average load 0.328373 LDB: TIME 58445.8 LOAD: AVG 0.328373 MAX 0.356247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58445.8 LOAD: AVG 0.328373 MAX 0.356247 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58445.8 LOAD: AVG 0.328373 MAX 0.345278 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58445.8 LDB: =============== DONE WITH MIGRATION ================ 58445.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44988500 229.662 114.148 -89.0686 114.148 406.872 3.54706 -89.0686 3.54705 -406.804 GPRESSURE: 44988500 348.839 178.004 -31.0629 274.692 297.19 -62.4109 -129.231 14.9958 -305.683 PRESSAVG: 44988500 22.0218 30.9378 -88.265 30.9378 -32.3759 34.1629 -88.265 34.1629 8.77306 GPRESSAVG: 44988500 23.3081 31.5025 -88.3491 32.0191 -33.7238 34.2077 -87.4848 34.9718 7.90538 TIMING: 44988500 CPU: 58446.7, 0.00928071/step Wall: 58446.7, 0.00928071/step, 12.9195 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44988500 1838.4449 10375.9238 6917.3315 85.0880 -81321.5950 373.3952 0.0000 0.0000 24456.6316 -37274.7799 310.7981 -61731.4115 -37086.6141 309.4345 76.5767 113.4485 349032.7122 -0.5270 -0.8368 PRESSURE: 44989000 -283.428 189.244 -49.238 189.244 -537.633 38.1623 -49.238 38.1623 127.258 GPRESSURE: 44989000 -330.679 -71.891 215.116 84.7835 -482.489 -215.624 -229.618 142.94 192.206 PRESSAVG: 44989000 18.2896 -26.1008 10.4399 -26.1008 -33.646 -3.16172 10.4399 -3.16172 -2.71023 GPRESSAVG: 44989000 18.5166 -23.5372 10.4383 -29.2152 -33.1131 -2.70457 11.6937 -2.81578 -1.71945 TIMING: 44989000 CPU: 58451.3, 0.00931023/step Wall: 58451.3, 0.00931023/step, 12.9593 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44989000 1898.2765 10453.5978 6900.3231 99.0026 -81001.3998 417.2202 0.0000 0.0000 24505.1429 -36727.8368 311.4145 -61232.9797 -36545.8399 310.1065 -231.2680 -206.9875 351214.0412 -6.0222 -5.4386 PRESSURE: 44989500 -35.7286 200.53 571.313 200.53 -321.807 -360.334 571.313 -360.334 242.168 GPRESSURE: 44989500 -99.2555 216.629 522.006 176.093 -265.04 -300.728 573.589 -135.173 282.134 PRESSAVG: 44989500 -58.5214 -22.0177 -11.9105 -22.0177 18.7915 -6.86062 -11.9105 -6.86062 -13.2537 GPRESSAVG: 44989500 -58.5199 -20.9133 -10.8851 -22.6385 18.5208 -7.24105 -13.5207 -7.65325 -13.5009 TIMING: 44989500 CPU: 58456, 0.00928358/step Wall: 58456, 0.00928358/step, 12.9209 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44989500 1888.5832 10575.6647 6900.5552 94.3184 -81065.7343 502.6839 0.0000 0.0000 24401.7546 -36702.1744 310.1007 -61103.9289 -36533.4499 311.7170 -38.4560 -27.3874 350574.5168 -17.6612 -17.8334 LDB: ============= START OF LOAD BALANCING ============== 58460.3 LDB: ============== END OF LOAD BALANCING =============== 58460.3 LDB: =============== DONE WITH MIGRATION ================ 58460.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58460.7 LDB: Largest compute 3083 load 0.041949 is 12.8% of average load 0.328916 LDB: Average compute 0.011227 is 3.4% of average load 0.328916 LDB: TIME 58460.7 LOAD: AVG 0.328916 MAX 0.349737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58460.7 LOAD: AVG 0.328916 MAX 0.349737 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58460.7 LOAD: AVG 0.328916 MAX 0.346695 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58460.7 LDB: =============== DONE WITH MIGRATION ================ 58460.7 Info: useSync: 1 useProxySync: 0 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 -522.385 141.315 -192.962 141.315 -363.341 197.966 -192.962 197.966 -553.531 GPRESSURE: 44990000 -462.35 200.669 -242.7 -68.8472 -436.905 319.052 -149.818 143.366 -524.236 PRESSAVG: 44990000 51.0917 -50.6135 40.2897 -50.6135 -22.8516 -21.6722 40.2897 -21.6722 7.29297 GPRESSAVG: 44990000 50.3476 -52.5544 39.2078 -49.26 -24.4437 -20.1462 39.2284 -21.4796 7.7014 TIMING: 44990000 CPU: 58460.7, 0.00933941/step Wall: 58460.7, 0.00933941/step, 12.9973 hours remaining, 3914.058594 MB of memory 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 1904.3812 10484.0292 6880.6531 89.2631 -81145.7443 389.1808 0.0000 0.0000 24418.6450 -36979.5919 310.3153 -61398.2369 -36805.8234 311.2516 -479.7523 -474.4970 349382.3497 11.8443 11.2018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44990000 PRESSURE: 44990500 1.94006 195.451 -146.153 195.451 -285.829 -63.5125 -146.153 -63.5125 589.058 GPRESSURE: 44990500 -16.861 244.14 -105.988 -63.895 -79.0913 15.0076 4.39113 -251.298 462.08 PRESSAVG: 44990500 -8.2152 -8.31806 51.6742 -8.31806 19.821 -18.3593 51.6742 -18.3593 -1.56942 GPRESSAVG: 44990500 -7.76435 -8.22014 52.0269 -8.75794 20.0523 -20.7464 53.8055 -18.9136 -2.93919 TIMING: 44990500 CPU: 58465.3, 0.00933647/step Wall: 58465.3, 0.00933647/step, 12.992 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44990500 1875.3237 10381.5777 6864.6083 98.8250 -80982.9142 222.6450 0.0000 0.0000 24371.5333 -37168.4012 309.7166 -61539.9345 -36984.9547 309.8715 101.7230 122.0425 348488.4990 3.3454 3.1162 PRESSURE: 44991000 161.798 -195.94 -92.1974 -195.94 147.927 137.549 -92.1974 137.549 -298.3 GPRESSURE: 44991000 174.329 -137.17 -23.5979 -13.668 202.478 6.50079 -19.4266 184.223 -193.951 PRESSAVG: 44991000 30.0329 9.9325 -27.3462 9.9325 0.0544666 22.3781 -27.3462 22.3781 -5.16638 GPRESSAVG: 44991000 30.387 12.0788 -28.8826 8.58108 -0.790137 20.9612 -27.2033 24.3747 -4.33845 TIMING: 44991000 CPU: 58470, 0.00925991/step Wall: 58470, 0.00925991/step, 12.8841 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44991000 1879.2797 10347.5269 6838.5445 107.4002 -81419.4982 677.8180 0.0000 0.0000 24354.2237 -37214.7053 309.4966 -61568.9290 -37042.3298 309.6086 3.8083 60.9519 349140.3429 8.3070 8.4195 LDB: ============= START OF LOAD BALANCING ============== 58475.2 LDB: ============== END OF LOAD BALANCING =============== 58475.2 LDB: =============== DONE WITH MIGRATION ================ 58475.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58475.6 LDB: Largest compute 3083 load 0.042994 is 13.1% of average load 0.329261 LDB: Average compute 0.011231 is 3.4% of average load 0.329261 LDB: TIME 58475.6 LOAD: AVG 0.329261 MAX 0.353444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58475.6 LOAD: AVG 0.329261 MAX 0.353444 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58475.6 LOAD: AVG 0.329261 MAX 0.34701 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58475.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58475.6 PRESSURE: 44991500 769.145 228.522 -212.867 228.522 20.5123 -69.8203 -212.867 -69.8203 -246.065 GPRESSURE: 44991500 657.024 184.301 -172.474 109.212 63.6478 -217.122 -249.792 -7.06805 -97.3636 PRESSAVG: 44991500 58.3558 -5.2288 3.6669 -5.2288 -43.1525 23.1766 3.6669 23.1766 -3.64269 GPRESSAVG: 44991500 59.0772 -7.54706 1.98881 -3.35713 -44.0643 21.285 4.72397 21.8347 -3.28274 TIMING: 44991500 CPU: 58474.6, 0.00932049/step Wall: 58474.6, 0.00932049/step, 12.9671 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44991500 1879.3911 10492.1246 6890.0798 87.8342 -81265.1533 532.3402 0.0000 0.0000 24330.3253 -37053.0580 309.1929 -61383.3833 -36869.2200 310.8991 181.1974 207.7696 350409.8295 3.8535 3.9100 PRESSURE: 44992000 596.129 -128.5 -58.2247 -128.5 448.564 -17.1499 -58.2247 -17.1499 81.0761 GPRESSURE: 44992000 709.392 30.8889 -33.9589 -88.1548 460.863 -54.5471 -259.883 -143.666 16.4194 PRESSAVG: 44992000 10.1922 14.9748 36.5225 14.9748 -66.6285 -0.719457 36.5225 -0.719457 -19.2478 GPRESSAVG: 44992000 11.1389 14.5998 38.1776 13.8338 -66.695 -0.722954 34.7844 -1.03649 -19.8439 TIMING: 44992000 CPU: 58479.2, 0.00925781/step Wall: 58479.2, 0.00925781/step, 12.8786 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44992000 1866.8727 10554.7939 6889.3746 88.5181 -81418.8564 636.6577 0.0000 0.0000 24407.4832 -36975.1563 310.1735 -61382.6395 -36802.5191 310.9092 375.2564 395.5581 348453.0663 -25.2280 -25.1334 PRESSURE: 44992500 396.725 -410.921 181.805 -410.921 945.239 209.783 181.805 209.783 526.681 GPRESSURE: 44992500 473.26 -366.103 259.374 -394.215 802.755 133.92 337.408 224.677 627.239 PRESSAVG: 44992500 -13.0328 3.8113 48.9673 3.8113 -30.1117 -5.88162 48.9673 -5.88162 21.0334 GPRESSAVG: 44992500 -12.0432 4.25939 50.2068 4.53569 -30.5116 -6.0765 49.9105 -6.68755 21.2872 TIMING: 44992500 CPU: 58483.9, 0.00928213/step Wall: 58483.9, 0.00928213/step, 12.9112 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44992500 1903.5985 10385.6036 6913.8209 90.6484 -81587.9029 636.0712 0.0000 0.0000 24440.1609 -37217.9994 310.5887 -61658.1603 -37042.4488 310.0948 622.8819 634.4183 348956.0583 -7.3703 -7.0892 LDB: ============= START OF LOAD BALANCING ============== 58490.1 LDB: ============== END OF LOAD BALANCING =============== 58490.1 LDB: =============== DONE WITH MIGRATION ================ 58490.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58490.4 LDB: Largest compute 454 load 0.044516 is 13.6% of average load 0.328066 LDB: Average compute 0.011205 is 3.4% of average load 0.328066 LDB: TIME 58490.4 LOAD: AVG 0.328066 MAX 0.349693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58490.4 LOAD: AVG 0.328066 MAX 0.349693 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58490.4 LOAD: AVG 0.328066 MAX 0.345867 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58490.4 LDB: =============== DONE WITH MIGRATION ================ 58490.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44993000 13.157 -226.51 171.919 -226.51 -894.625 -87.64 171.919 -87.64 -41.1484 GPRESSURE: 44993000 47.2422 -137.339 194.672 -380.44 -821.739 29.8591 98.4789 47.0789 -118.486 PRESSAVG: 44993000 99.5552 44.7998 5.76433 44.7998 -66.8909 0.530644 5.76433 0.530644 19.5551 GPRESSAVG: 44993000 98.3574 43.6172 5.85157 45.9397 -66.9942 1.42493 7.46179 -0.677125 18.8901 TIMING: 44993000 CPU: 58488.5, 0.00928279/step Wall: 58488.5, 0.00928279/step, 12.9108 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44993000 1956.1287 10490.4425 6884.2024 89.9645 -81342.2608 547.3028 0.0000 0.0000 24286.8820 -37087.3379 308.6409 -61374.2199 -36912.5767 310.1797 -307.5387 -297.6609 351919.7174 17.4065 16.7511 PRESSURE: 44993500 675.423 198.719 53.2747 198.719 238.852 206.841 53.2747 206.841 482.154 GPRESSURE: 44993500 561.271 256.442 145.941 179.347 408.168 170.63 133.707 235.409 547.461 PRESSAVG: 44993500 57.7464 10.7235 16.1929 10.7235 -60.4888 18.9871 16.1929 18.9871 7.47188 GPRESSAVG: 44993500 57.7122 11.1594 18.5274 9.68999 -57.3263 20.8193 16.1993 17.143 8.22303 TIMING: 44993500 CPU: 58493.2, 0.00932569/step Wall: 58493.2, 0.00932569/step, 12.9692 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44993500 1892.5680 10535.9737 6834.0265 104.5848 -81711.7756 757.8044 0.0000 0.0000 24485.0733 -37101.7449 311.1595 -61586.8182 -36932.1514 310.7511 465.4764 505.6331 348836.9295 1.5765 2.8696 PRESSURE: 44994000 346.243 139.614 146.334 139.614 109.993 -151.26 146.334 -151.26 240.28 GPRESSURE: 44994000 341.735 150.998 127.155 52.9744 184.176 -248.682 203.385 -29.4746 181.871 PRESSAVG: 44994000 47.5193 16.7495 -17.8309 16.7495 -68.4475 21.1832 -17.8309 21.1832 11.2174 GPRESSAVG: 44994000 47.8572 16.2282 -20.6103 17.7807 -68.3213 21.2465 -15.7724 20.55 10.166 TIMING: 44994000 CPU: 58497.8, 0.00928553/step Wall: 58497.8, 0.00928553/step, 12.912 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44994000 1884.4263 10483.4026 6802.4848 84.9694 -81522.2011 597.7939 0.0000 0.0000 24475.4974 -37193.6267 311.0378 -61669.1242 -37023.9241 309.5925 232.1722 235.9273 349598.5322 -3.2369 -3.4327 PRESSURE: 44994500 345.053 117.642 -179.33 117.642 -460.659 93.6585 -179.33 93.6585 70.0531 GPRESSURE: 44994500 337.828 39.5437 -106.248 -17.4367 -312.502 -60.0346 -145.946 86.6802 48.7333 PRESSAVG: 44994500 29.467 13.5023 -43.9118 13.5023 -30.7085 87.9108 -43.9118 87.9108 16.7202 GPRESSAVG: 44994500 27.7888 11.3922 -42.2459 13.7362 -28.9939 87.0221 -43.737 89.0014 17.6177 TIMING: 44994500 CPU: 58502.4, 0.00921945/step Wall: 58502.4, 0.00921945/step, 12.8189 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44994500 1911.4604 10557.8371 6864.0838 90.6400 -81356.6017 594.3864 0.0000 0.0000 24600.6752 -36737.5188 312.6286 -61338.1940 -36554.2579 310.4662 -15.1844 24.6864 351124.7527 5.1595 5.4709 LDB: ============= START OF LOAD BALANCING ============== 58504.9 LDB: ============== END OF LOAD BALANCING =============== 58504.9 LDB: =============== DONE WITH MIGRATION ================ 58504.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58505.3 LDB: Largest compute 3083 load 0.042635 is 12.9% of average load 0.329432 LDB: Average compute 0.011200 is 3.4% of average load 0.329432 LDB: TIME 58505.3 LOAD: AVG 0.329432 MAX 0.354293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58505.3 LOAD: AVG 0.329432 MAX 0.354293 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58505.3 LOAD: AVG 0.329432 MAX 0.34691 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58505.3 LDB: =============== DONE WITH MIGRATION ================ 58505.3 Info: useSync: 1 useProxySync: 0 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 -141.429 26.4853 464.465 26.4853 -215.263 174.733 464.465 174.733 473.733 GPRESSURE: 44995000 -76.7187 51.6242 468.284 -36.4765 -190.242 120.027 473.189 323.844 502.039 PRESSAVG: 44995000 32.5601 9.37114 -31.4097 9.37114 -34.7431 -15.496 -31.4097 -15.496 -29.6636 GPRESSAVG: 44995000 35.4235 10.0728 -34.3546 11.3608 -34.4941 -15.4933 -31.1731 -16.3736 -28.2549 TIMING: 44995000 CPU: 58507.1, 0.00930767/step Wall: 58507.1, 0.00930767/step, 12.9402 hours remaining, 3914.058594 MB of memory 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 1943.1521 10523.7611 6884.3437 99.6385 -81333.6880 693.8220 0.0000 0.0000 24544.5991 -36644.3715 311.9160 -61188.9707 -36457.8367 312.3852 39.0136 78.3595 350754.3128 -10.6155 -9.1085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44995000 PRESSURE: 44995500 94.4901 -278.729 186.231 -278.729 -34.172 122.135 186.231 122.135 283.567 GPRESSURE: 44995500 73.8485 -359.517 96.4834 -137.536 72.9042 -32.4892 249.257 1.05997 220.445 PRESSAVG: 44995500 84.5936 19.4025 24.1672 19.4025 -65.6989 27.1053 24.1672 27.1053 25.0435 GPRESSAVG: 44995500 84.0662 20.479 24.2836 18.4304 -64.7394 27.0842 24.2085 25.7817 23.8303 TIMING: 44995500 CPU: 58511.7, 0.00925726/step Wall: 58511.7, 0.00925726/step, 12.8689 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44995500 1910.2852 10391.4018 6893.3946 88.9259 -81293.0399 518.0069 0.0000 0.0000 24381.7965 -37109.2291 309.8470 -61491.0256 -36932.9608 310.7691 114.6284 122.3992 350506.0431 14.6460 14.3857 PRESSURE: 44996000 170.518 132.256 79.5705 132.256 -791.698 -271.223 79.5705 -271.223 344.794 GPRESSURE: 44996000 81.1688 172.161 80.5972 118.999 -561.547 -96.0126 166.711 -459.641 298.112 PRESSAVG: 44996000 92.5534 -35.0582 -58.5143 -35.0582 -94.1579 -19.9877 -58.5143 -19.9877 -0.61879 GPRESSAVG: 44996000 91.8444 -36.614 -58.6984 -35.7164 -96.4041 -20.6252 -58.3352 -21.4112 0.895335 TIMING: 44996000 CPU: 58516.4, 0.00932156/step Wall: 58516.4, 0.00932156/step, 12.957 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44996000 1839.5321 10316.0854 6862.1644 91.7188 -81433.0316 595.4065 0.0000 0.0000 24371.0373 -37357.0871 309.7103 -61728.1243 -37172.9232 309.4463 -92.1286 -60.7556 348868.7856 -0.7411 -1.2215 LDB: ============= START OF LOAD BALANCING ============== 58519.8 LDB: ============== END OF LOAD BALANCING =============== 58519.8 LDB: =============== DONE WITH MIGRATION ================ 58519.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58520.2 LDB: Largest compute 3083 load 0.046076 is 14.0% of average load 0.329351 LDB: Average compute 0.011256 is 3.4% of average load 0.329351 LDB: TIME 58520.2 LOAD: AVG 0.329351 MAX 0.355074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58520.2 LOAD: AVG 0.329351 MAX 0.355074 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58520.2 LOAD: AVG 0.329351 MAX 0.347145 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58520.2 LDB: =============== DONE WITH MIGRATION ================ 58520.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44996500 800.092 -145.527 208.23 -145.527 251.723 441.045 208.23 441.045 153.069 GPRESSURE: 44996500 755.461 -148.716 159.385 -100.489 212.578 288.678 201.344 385.546 348.852 PRESSAVG: 44996500 -10.2492 12.7832 -80.1636 12.7832 47.8792 15.8702 -80.1636 15.8702 40.9451 GPRESSAVG: 44996500 -10.1975 10.6414 -78.8733 13.9541 48.2114 17.9189 -82.051 16.6408 41.4537 TIMING: 44996500 CPU: 58521.1, 0.00933561/step Wall: 58521.1, 0.00933561/step, 12.9752 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44996500 1901.1576 10326.0512 6907.0407 88.7480 -81902.8828 967.7202 0.0000 0.0000 24465.9670 -37246.1980 310.9167 -61712.1649 -37078.6617 308.6930 401.6280 438.9638 349084.3551 26.1917 26.4892 PRESSURE: 44997000 418.88 -225.926 347.693 -225.926 -297.101 94.0328 347.693 94.0328 -160.829 GPRESSURE: 44997000 412.508 -44.3996 184.551 -93.6843 -140.451 85.4601 155.389 167.879 -289.298 PRESSAVG: 44997000 -3.31517 12.3332 20.0453 12.3332 8.23576 -1.65987 20.0453 -1.65987 14.6299 GPRESSAVG: 44997000 -3.7933 12.0563 18.0502 13.2914 8.78785 -4.20072 18.4303 -3.75875 13.5732 TIMING: 44997000 CPU: 58525.7, 0.00924238/step Wall: 58525.7, 0.00924238/step, 12.8443 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44997000 1875.9145 10390.8027 6866.0174 96.4512 -81250.0512 432.0295 0.0000 0.0000 24314.9781 -37273.8579 308.9979 -61588.8359 -37094.5956 309.4526 -13.0165 -5.7472 349663.9841 6.5168 6.1893 PRESSURE: 44997500 232.791 180.979 4.09277 180.979 -80.5602 -98.986 4.09277 -98.986 53.714 GPRESSURE: 44997500 163.773 256.306 113.469 179.868 9.7805 -125.681 -12.3323 -122.858 93.7171 PRESSAVG: 44997500 13.6074 -7.5862 -13.0235 -7.5862 -53.1786 -7.44629 -13.0235 -7.44629 -13.4147 GPRESSAVG: 44997500 12.5267 -7.74259 -13.4132 -9.74216 -53.2266 -7.55812 -11.5224 -8.24996 -13.4806 TIMING: 44997500 CPU: 58530.3, 0.00933031/step Wall: 58530.3, 0.00933031/step, 12.9652 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44997500 1929.5535 10430.1952 6862.2452 91.5481 -81433.0812 559.4568 0.0000 0.0000 24296.5097 -37263.5727 308.7632 -61560.0824 -37088.4399 309.3395 68.6482 89.0902 350595.4881 -17.6620 -18.0602 LDB: ============= START OF LOAD BALANCING ============== 58534.7 LDB: ============== END OF LOAD BALANCING =============== 58534.7 LDB: =============== DONE WITH MIGRATION ================ 58534.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58535.1 LDB: Largest compute 732 load 0.042704 is 12.9% of average load 0.329904 LDB: Average compute 0.011274 is 3.4% of average load 0.329904 LDB: TIME 58535.1 LOAD: AVG 0.329904 MAX 0.358764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58535.1 LOAD: AVG 0.329904 MAX 0.358764 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58535.1 LOAD: AVG 0.329904 MAX 0.347794 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58535.1 LDB: =============== DONE WITH MIGRATION ================ 58535.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44998000 240.098 -135.627 -94.0674 -135.627 -493.276 60.244 -94.0674 60.244 272.785 GPRESSURE: 44998000 120.932 -56.1542 -58.8385 -230.045 -342.057 -11.0499 -174.892 -73.8817 324.037 PRESSAVG: 44998000 27.4775 35.9835 24.3942 35.9835 -34.4537 32.6039 24.3942 32.6039 -1.99702 GPRESSAVG: 44998000 27.8911 34.6267 24.6608 36.8153 -36.4781 32.355 22.9917 31.2351 -2.40799 TIMING: 44998000 CPU: 58535, 0.00933201/step Wall: 58535, 0.00933201/step, 12.9663 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44998000 1877.5400 10401.8825 6876.3111 95.1743 -81333.2928 577.9670 0.0000 0.0000 24280.1419 -37224.2760 308.5552 -61504.4179 -37040.0077 308.8635 6.5360 34.3041 349410.0225 -2.9911 -3.6650 PRESSURE: 44998500 -92.8333 -13.5888 14.3895 -13.5888 170.116 325.549 14.3895 325.549 -611.694 GPRESSURE: 44998500 44.7711 78.7089 -121.159 76.2674 90.969 280.822 151.546 233.562 -587.016 PRESSAVG: 44998500 -6.79207 2.97731 -16.9195 2.97731 -30.9118 -11.2661 -16.9195 -11.2661 24.4795 GPRESSAVG: 44998500 -6.80894 1.77638 -16.4894 4.21795 -31.6199 -10.4593 -16.4921 -10.9107 23.1431 TIMING: 44998500 CPU: 58539.6, 0.00925846/step Wall: 58539.6, 0.00925846/step, 12.8628 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44998500 1914.1853 10435.1024 6897.6464 99.4459 -81388.8772 531.7760 0.0000 0.0000 24547.4179 -36963.3034 311.9518 -61510.7213 -36788.5809 309.7718 -178.1374 -150.4252 347322.4666 -4.4081 -5.0953 PRESSURE: 44999000 -482.477 15.889 -7.66234 15.889 -6.16055 58.5948 -7.66234 58.5948 598.737 GPRESSURE: 44999000 -497.607 -35.0186 -10.2342 -10.429 153.151 97.7195 57.7747 162.896 539.988 PRESSAVG: 44999000 32.8222 -12.244 -13.5112 -12.244 -37.5135 2.18131 -13.5112 2.18131 -33.6781 GPRESSAVG: 44999000 32.4196 -13.4428 -14.7915 -12.4857 -37.9564 2.48071 -11.5096 1.62354 -32.0154 TIMING: 44999000 CPU: 58544.3, 0.00926361/step Wall: 58544.3, 0.00926361/step, 12.8687 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44999000 1988.3780 10474.9204 6932.5798 77.3943 -81549.3167 559.0861 0.0000 0.0000 24313.9576 -37203.0006 308.9849 -61516.9582 -37025.1488 309.8738 36.6999 65.1776 348698.3290 -12.7898 -12.5174 LDB: ============= START OF LOAD BALANCING ============== 58549.5 LDB: ============== END OF LOAD BALANCING =============== 58549.5 LDB: =============== DONE WITH MIGRATION ================ 58549.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58549.9 LDB: Largest compute 3084 load 0.044456 is 13.5% of average load 0.329703 LDB: Average compute 0.011263 is 3.4% of average load 0.329703 LDB: TIME 58549.9 LOAD: AVG 0.329703 MAX 0.357553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58549.9 LOAD: AVG 0.329703 MAX 0.357553 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58549.9 LOAD: AVG 0.329703 MAX 0.34762 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58549.9 LDB: =============== DONE WITH MIGRATION ================ 58549.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44999500 -256.549 57.9711 -96.4341 57.9711 -319.044 -227.161 -96.4341 -227.161 -163.784 GPRESSURE: 44999500 -325.063 230.18 -107.238 28.9261 -146.197 -157.945 -61.0702 -154.779 -187.933 PRESSAVG: 44999500 11.9284 21.1963 2.86378 21.1963 11.9556 39.2485 2.86378 39.2485 45.4034 GPRESSAVG: 44999500 11.3402 23.5492 5.88418 22.989 12.6105 39.0876 1.57108 41.7371 44.064 TIMING: 44999500 CPU: 58548.9, 0.00925805/step Wall: 58548.9, 0.00925805/step, 12.8597 hours remaining, 3914.058594 MB of memory in use. ENERGY: 44999500 1957.7796 10501.6238 6910.3185 94.9778 -81245.3752 386.2663 0.0000 0.0000 24292.0247 -37102.3845 308.7062 -61394.4092 -36937.5013 310.3724 -246.4590 -219.7310 349430.6048 23.0958 22.6715 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 -77.0536 56.0935 -120.268 56.0935 -5.04802 109.811 -120.268 109.811 -300.558 GPRESSURE: 45000000 -36.6007 -8.51207 41.9284 93.3414 -46.3159 87.5562 -141.661 269.595 -235.865 PRESSAVG: 45000000 12.4219 66.6892 -12.2416 66.6892 -4.95694 9.93509 -12.2416 9.93509 10.3037 GPRESSAVG: 45000000 12.0904 69.1497 -12.6641 64.2196 -4.84858 10.59 -11.0025 10.5654 10.271 TIMING: 45000000 CPU: 58553.6, 0.00933416/step Wall: 58553.6, 0.00933416/step, 12.9641 hours remaining, 3914.058594 MB of memory 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 1885.1861 10393.1962 6958.8343 87.1321 -81279.5980 391.7911 0.0000 0.0000 24339.2600 -37224.1981 309.3065 -61563.4581 -37027.5459 309.7367 -127.5533 -106.2607 348252.5314 5.9229 5.8376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000000 PRESSURE: 45000500 155.02 364.458 70.9642 364.458 216.302 258.765 70.9642 258.765 -93.0806 GPRESSURE: 45000500 98.4833 261.604 -26.868 363.244 280.932 71.0703 -35.3486 250.014 -12.3401 PRESSAVG: 45000500 69.708 26.348 -6.51286 26.348 -79.7618 43.5914 -6.51286 43.5914 -5.2816 GPRESSAVG: 45000500 68.2284 25.5166 -6.98314 28.431 -80.7569 42.8416 -5.47494 42.9972 -4.53896 TIMING: 45000500 CPU: 58558.2, 0.00921634/step Wall: 58558.2, 0.00921634/step, 12.7992 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45000500 1912.6349 10411.2403 6933.7839 86.1486 -81648.7348 773.1366 0.0000 0.0000 24389.1266 -37142.6640 309.9402 -61531.7906 -36960.0460 309.5410 92.7470 122.3583 349669.2075 -5.1118 -5.6892 LDB: ============= START OF LOAD BALANCING ============== 58564.3 LDB: ============== END OF LOAD BALANCING =============== 58564.3 LDB: =============== DONE WITH MIGRATION ================ 58564.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58564.7 LDB: Largest compute 166 load 0.041567 is 12.7% of average load 0.328522 LDB: Average compute 0.011224 is 3.4% of average load 0.328522 LDB: TIME 58564.7 LOAD: AVG 0.328522 MAX 0.355681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58564.7 LOAD: AVG 0.328522 MAX 0.355681 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58564.7 LOAD: AVG 0.328522 MAX 0.34628 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58564.7 LDB: =============== DONE WITH MIGRATION ================ 58564.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45001000 -203.376 -101.771 156.308 -101.771 -43.6239 -296.2 156.308 -296.2 -918.379 GPRESSURE: 45001000 -125.202 -122.375 107.4 111.346 -158.331 -229.248 162.693 -190.427 -866.237 PRESSAVG: 45001000 -6.15672 10.2806 -27.1697 10.2806 -40.1661 60.4385 -27.1697 60.4385 33.9929 GPRESSAVG: 45001000 -5.55632 11.4417 -26.1036 9.91538 -39.3949 60.5017 -26.2336 60.9729 35.8972 TIMING: 45001000 CPU: 58562.8, 0.00922027/step Wall: 58562.8, 0.00922027/step, 12.8034 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45001000 1879.0605 10331.9559 6893.0276 89.0575 -81553.7275 646.1867 0.0000 0.0000 24331.2822 -37383.1573 309.2051 -61714.4395 -37212.0558 310.1065 -388.4597 -383.2563 350065.3300 -4.1100 -3.0180 PRESSURE: 45001500 432.874 -238.882 -247.501 -238.882 -90.7539 71.8815 -247.501 71.8815 248.137 GPRESSURE: 45001500 322.398 -517.711 -180.455 -180.995 2.73926 73.1938 -200.441 70.2549 253.163 PRESSAVG: 45001500 50.6902 -14.7149 60.2947 -14.7149 -37.316 3.68351 60.2947 3.68351 14.6336 GPRESSAVG: 45001500 49.3511 -16.2031 61.0986 -14.5752 -35.3152 4.38895 60.1823 3.04474 12.6543 TIMING: 45001500 CPU: 58567.4, 0.00920923/step Wall: 58567.4, 0.00920923/step, 12.7868 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45001500 1870.6745 10463.3058 6903.9969 91.2838 -81390.9879 544.7826 0.0000 0.0000 24497.3630 -37019.5813 311.3157 -61516.9442 -36835.7927 309.4409 196.7521 192.7669 350158.3850 9.3359 8.8967 PRESSURE: 45002000 413.283 425.756 203.6 425.756 127.705 144.518 203.6 144.518 858.914 GPRESSURE: 45002000 377.793 280.926 233.054 227.207 179.313 84.1479 -58.4572 71.5381 927.731 PRESSAVG: 45002000 9.97342 31.0167 43.3866 31.0167 -20.382 16.8865 43.3866 16.8865 -2.06895 GPRESSAVG: 45002000 10.7986 30.6702 42.8733 28.1652 -21.4177 15.1783 45.1759 15.4859 -2.60563 TIMING: 45002000 CPU: 58572, 0.00922562/step Wall: 58572, 0.00922562/step, 12.8082 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45002000 1834.5558 10509.5948 6894.9142 93.6983 -81627.9583 794.1011 0.0000 0.0000 24298.6560 -37202.4381 308.7905 -61501.0941 -37015.7981 310.8001 466.6341 494.9456 348688.8551 -4.1592 -4.4082 PRESSURE: 45002500 -36.1147 -139.426 -1.58438 -139.426 60.0175 136.348 -1.58438 136.348 222.711 GPRESSURE: 45002500 -56.9289 -17.7174 -116.735 -191.395 61.4815 50.1963 -136.896 84.6843 374.693 PRESSAVG: 45002500 -26.9204 -8.51298 2.12897 -8.51298 -2.81126 25.5191 2.12897 25.5191 4.01774 GPRESSAVG: 45002500 -25.2841 -8.19975 2.34613 -8.7547 -2.11753 26.0396 3.45725 24.8172 4.14987 TIMING: 45002500 CPU: 58576.6, 0.00923742/step Wall: 58576.6, 0.00923742/step, 12.8233 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45002500 1875.6397 10266.3868 6893.6638 77.4585 -81326.9013 491.8589 0.0000 0.0000 24469.9852 -37251.9084 310.9678 -61721.8935 -37069.5729 309.8705 82.2045 126.4153 350611.0900 -8.5713 -7.7506 LDB: ============= START OF LOAD BALANCING ============== 58579.1 LDB: ============== END OF LOAD BALANCING =============== 58579.1 LDB: =============== DONE WITH MIGRATION ================ 58579.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58579.4 LDB: Largest compute 454 load 0.043051 is 13.1% of average load 0.327842 LDB: Average compute 0.011212 is 3.4% of average load 0.327842 LDB: TIME 58579.4 LOAD: AVG 0.327842 MAX 0.351438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58579.5 LOAD: AVG 0.327842 MAX 0.351438 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58579.5 LOAD: AVG 0.327842 MAX 0.345638 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58579.5 LDB: =============== DONE WITH MIGRATION ================ 58579.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45003000 -290.433 339.745 49.2548 339.745 443.992 -200.543 49.2548 -200.543 635.743 GPRESSURE: 45003000 -275.532 374.012 112.631 199.001 426.829 -58.685 94.5196 -277.121 689.779 PRESSAVG: 45003000 -50.4596 -22.7937 -48.0229 -22.7937 28.9096 -19.5298 -48.0229 -19.5298 -1.15433 GPRESSAVG: 45003000 -50.8045 -22.1026 -46.3905 -20.7922 30.1005 -19.6604 -47.5707 -20.456 -1.90783 TIMING: 45003000 CPU: 58581.3, 0.00927421/step Wall: 58581.3, 0.00927421/step, 12.8731 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45003000 1899.0845 10568.1945 6843.5348 87.3773 -81067.1971 473.4064 0.0000 0.0000 24464.4859 -36731.1137 310.8979 -61195.5996 -36558.7610 310.5556 263.1004 280.3589 350521.5773 -7.5681 -7.5373 PRESSURE: 45003500 184.806 36.8925 349.071 36.8925 -215.407 14.4649 349.071 14.4649 393.18 GPRESSURE: 45003500 320.375 142.956 222.748 -18.567 -173.766 -125.788 330.13 132.671 316.072 PRESSAVG: 45003500 -23.0784 12.2155 33.0044 12.2155 29.2348 -47.1384 33.0044 -47.1384 1.99818 GPRESSAVG: 45003500 -21.8405 13.1829 33.5534 11.3881 31.0311 -47.5215 32.7531 -48.7683 -0.186292 TIMING: 45003500 CPU: 58585.9, 0.0092379/step Wall: 58585.9, 0.0092379/step, 12.8214 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45003500 1901.5195 10526.4798 6887.1395 93.3321 -81247.4908 428.8030 0.0000 0.0000 24603.7177 -36806.4993 312.6672 -61410.2170 -36627.7943 311.3187 120.8599 154.2270 349960.9193 2.7182 3.0014 PRESSURE: 45004000 -358.645 -144.869 -42.0496 -144.869 341.98 -160.644 -42.0496 -160.644 -262.139 GPRESSURE: 45004000 -261.554 -193.466 44.3594 -67.4533 437.872 -216.265 -69.4895 -41.0972 -361.826 PRESSAVG: 45004000 8.3819 -51.6497 80.1172 -51.6497 77.4408 5.67806 80.1172 5.67806 -19.2003 GPRESSAVG: 45004000 7.67612 -52.9053 78.5377 -49.751 76.5115 5.09557 78.4443 6.57338 -19.1553 TIMING: 45004000 CPU: 58590.5, 0.00923072/step Wall: 58590.5, 0.00923072/step, 12.8102 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45004000 1904.1187 10361.8801 6866.3645 86.5635 -81196.4398 535.3994 0.0000 0.0000 24560.8202 -36881.2935 312.1221 -61442.1137 -36703.8447 311.3698 -92.9345 -61.8359 349352.2607 22.2075 21.6775 LDB: ============= START OF LOAD BALANCING ============== 58593.9 LDB: ============== END OF LOAD BALANCING =============== 58593.9 LDB: =============== DONE WITH MIGRATION ================ 58593.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58594.2 LDB: Largest compute 3083 load 0.043592 is 13.2% of average load 0.329793 LDB: Average compute 0.011251 is 3.4% of average load 0.329793 LDB: TIME 58594.2 LOAD: AVG 0.329793 MAX 0.354368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58594.2 LOAD: AVG 0.329793 MAX 0.354368 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58594.3 LOAD: AVG 0.329793 MAX 0.347152 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58594.3 LDB: =============== DONE WITH MIGRATION ================ 58594.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45004500 143.508 30.4752 -366.575 30.4752 -391.588 -70.0606 -366.575 -70.0606 141.992 GPRESSURE: 45004500 115.942 -118.483 -275.795 -150.351 -331.688 4.6891 -233.483 -242.083 225.46 PRESSAVG: 45004500 28.6829 -44.0835 -63.0008 -44.0835 -10.4427 46.3282 -63.0008 46.3282 -37.5911 GPRESSAVG: 45004500 27.3516 -43.8341 -63.4628 -43.7413 -10.9838 47.0345 -61.3546 47.8155 -36.2302 TIMING: 45004500 CPU: 58595.1, 0.00928017/step Wall: 58595.1, 0.00928017/step, 12.8775 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45004500 1889.4034 10450.9170 6871.6272 97.7351 -81405.5208 568.3065 0.0000 0.0000 24676.7603 -36850.7713 313.5955 -61527.5317 -36664.8816 310.4878 -35.3626 3.2380 349848.8698 -6.4503 -6.6208 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 684.611 -182.831 167.944 -182.831 -15.9538 -29.4301 167.944 -29.4301 -293.322 GPRESSURE: 45005000 648.321 -222.633 236.994 -163.688 -44.0832 -91.8315 264.115 97.5967 -255.186 PRESSAVG: 45005000 11.4402 -47.582 -32.4712 -47.582 -25.2145 15.4046 -32.4712 15.4046 10.7604 GPRESSAVG: 45005000 10.1156 -46.6008 -32.6696 -49.0572 -23.4548 14.6316 -33.2307 14.4518 10.3156 TIMING: 45005000 CPU: 58599.8, 0.00926767/step Wall: 58599.8, 0.00926767/step, 12.8589 hours remaining, 3914.058594 MB of memory 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 1864.8608 10577.9407 6884.9804 90.1156 -81613.3846 677.6478 0.0000 0.0000 24512.9753 -37004.8641 311.5141 -61517.8394 -36835.7719 311.2548 125.1116 116.3508 350033.3209 -1.0046 -1.0078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45005000 PRESSURE: 45005500 -29.1407 -104.342 -147.02 -104.342 -199.388 -47.5508 -147.02 -47.5508 -257.926 GPRESSURE: 45005500 8.38369 -28.9452 -103.789 -77.2053 -332.667 -81.066 -156.507 107.633 -149.652 PRESSAVG: 45005500 46.0979 -42.1398 12.3141 -42.1398 -37.6894 10.2858 12.3141 10.2858 12.3505 GPRESSAVG: 45005500 46.1773 -41.4618 12.2101 -41.0346 -38.6086 11.0372 12.3694 9.02195 12.7429 TIMING: 45005500 CPU: 58604.4, 0.00920896/step Wall: 58604.4, 0.00920896/step, 12.7761 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45005500 1921.5152 10508.5253 6954.7028 92.1015 -81319.5154 448.6770 0.0000 0.0000 24534.2263 -36859.7672 311.7841 -61393.9935 -36697.3481 311.3145 -162.1516 -157.9785 349917.7554 6.9197 6.7705 LDB: ============= START OF LOAD BALANCING ============== 58608.7 LDB: ============== END OF LOAD BALANCING =============== 58608.7 LDB: =============== DONE WITH MIGRATION ================ 58608.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58609 LDB: Largest compute 1184 load 0.044047 is 13.4% of average load 0.328605 LDB: Average compute 0.011230 is 3.4% of average load 0.328605 LDB: TIME 58609.1 LOAD: AVG 0.328605 MAX 0.358732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58609.1 LOAD: AVG 0.328605 MAX 0.358732 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58609.1 LOAD: AVG 0.328605 MAX 0.345943 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58609.1 LDB: =============== DONE WITH MIGRATION ================ 58609.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45006000 -1015.88 -608.009 -44.6455 -608.009 -482.691 331.35 -44.6455 331.35 11.9299 GPRESSURE: 45006000 -943.703 -367.543 44.4111 -578.449 -561.078 207.506 -35.8669 173.954 31.7776 PRESSAVG: 45006000 29.418 -47.7756 6.29677 -47.7756 -41.3903 30.5902 6.29677 30.5902 26.2161 GPRESSAVG: 45006000 28.4016 -45.3513 6.56266 -46.351 -40.1886 31.8535 6.7569 29.5535 26.7118 TIMING: 45006000 CPU: 58609, 0.00925143/step Wall: 58609, 0.00925143/step, 12.8338 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45006000 1917.2873 10587.7880 6954.6856 88.4936 -81563.8383 549.9257 0.0000 0.0000 24594.5090 -36871.1491 312.5502 -61465.6582 -36688.5260 312.4688 -495.5487 -491.0012 351124.2792 4.7480 4.9749 PRESSURE: 45006500 -424.376 -14.8961 -134.156 -14.8961 -431.707 162.836 -134.156 162.836 125.329 GPRESSURE: 45006500 -516.343 95.6743 -139.462 42.8842 -433.272 44.2316 -114.201 99.0219 226.293 PRESSAVG: 45006500 -48.4397 17.8085 -36.9914 17.8085 21.9422 -45.197 -36.9914 -45.197 -16.8136 GPRESSAVG: 45006500 -49.3387 16.7561 -37.342 17.5644 22.1626 -49.2371 -36.3585 -45.0113 -17.2344 TIMING: 45006500 CPU: 58613.6, 0.00924344/step Wall: 58613.6, 0.00924345/step, 12.8214 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45006500 1930.7364 10489.4215 6927.9009 84.6175 -81343.3167 433.7558 0.0000 0.0000 24375.7803 -37101.1043 309.7706 -61476.8846 -36917.6672 311.1508 -243.5845 -241.1074 350029.1932 -14.4371 -14.8035 PRESSURE: 45007000 1.74056 293.111 133.029 293.111 504.937 203.156 133.029 203.156 -206.948 GPRESSURE: 45007000 56.2304 150.971 97.6752 393.803 331.355 212.616 116.486 115.28 -35.6424 PRESSAVG: 45007000 -56.0933 -16.59 -1.78642 -16.59 2.62973 -1.89096 -1.78642 -1.89096 9.71632 GPRESSAVG: 45007000 -56.9052 -17.9435 -0.247392 -15.7909 1.94401 -0.137463 -2.97549 -1.58666 9.82384 TIMING: 45007000 CPU: 58618.2, 0.00923258/step Wall: 58618.2, 0.00923258/step, 12.8051 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45007000 1917.1189 10438.1761 6898.3064 91.3518 -81635.3168 638.9019 0.0000 0.0000 24360.3841 -37291.0775 309.5749 -61651.4616 -37117.1639 309.9578 99.9099 117.3143 349304.1725 -14.5824 -15.0458 LDB: ============= START OF LOAD BALANCING ============== 58623.5 LDB: ============== END OF LOAD BALANCING =============== 58623.5 LDB: =============== DONE WITH MIGRATION ================ 58623.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58623.8 LDB: Largest compute 3083 load 0.045875 is 13.9% of average load 0.329636 LDB: Average compute 0.011248 is 3.4% of average load 0.329636 LDB: TIME 58623.8 LOAD: AVG 0.329636 MAX 0.354319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58623.8 LOAD: AVG 0.329636 MAX 0.354319 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58623.8 LOAD: AVG 0.329636 MAX 0.347038 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58623.8 LDB: =============== DONE WITH MIGRATION ================ 58623.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45007500 -255.606 45.8675 282.401 45.8675 -100.78 -211.326 282.401 -211.326 111.354 GPRESSURE: 45007500 -139.783 0.158497 182.921 -136.631 -149.197 -378.455 374.394 -325.147 13.8531 PRESSAVG: 45007500 74.5436 -32.6493 36.2504 -32.6493 -33.7131 -25.5665 36.2504 -25.5665 7.5392 GPRESSAVG: 45007500 75.0035 -34.3804 37.246 -32.9485 -35.4023 -26.2518 35.4959 -27.2025 6.71468 TIMING: 45007500 CPU: 58622.9, 0.00924434/step Wall: 58622.9, 0.00924434/step, 12.8201 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45007500 1863.1490 10370.7410 6911.5318 100.7127 -81554.7926 724.6093 0.0000 0.0000 24246.8437 -37337.2051 308.1320 -61584.0488 -37163.4941 308.8260 -81.6774 -91.7087 350500.1968 16.1232 15.4386 PRESSURE: 45008000 -84.2676 0.775193 108.907 0.775193 -409.41 -119.374 108.907 -119.374 -574.245 GPRESSURE: 45008000 -81.0754 52.5324 267.216 147.169 -261.796 -252.54 19.7614 -109.928 -619.603 PRESSAVG: 45008000 -21.5114 -20.4478 60.0069 -20.4478 -22.4684 -17.9729 60.0069 -17.9729 7.74423 GPRESSAVG: 45008000 -23.8906 -18.0977 59.0961 -21.5991 -21.9225 -16.6216 61.0178 -18.9542 8.43576 TIMING: 45008000 CPU: 58627.5, 0.00921531/step Wall: 58627.5, 0.00921531/step, 12.7786 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45008000 1915.9409 10419.6425 6875.8953 88.2500 -81142.7191 506.1164 0.0000 0.0000 24317.2429 -37019.6309 309.0267 -61336.8739 -36841.8000 309.3982 -355.9742 -320.8248 351211.2696 -12.0785 -12.4591 PRESSURE: 45008500 -541.669 -165.332 -204.403 -165.332 -509.329 -100.037 -204.403 -100.037 -215.303 GPRESSURE: 45008500 -427.137 -51.5862 -235.449 -264.839 -492.83 -125.998 -194.034 -114.583 -301.337 PRESSAVG: 45008500 -3.75607 -13.9317 -0.5991 -13.9317 14.7337 32.0693 -0.5991 32.0693 18.2344 GPRESSAVG: 45008500 -3.58605 -15.0374 0.0834258 -14.1631 14.3803 31.7645 -3.34138 30.5774 19.9583 TIMING: 45008500 CPU: 58632.1, 0.00919698/step Wall: 58632.1, 0.00919697/step, 12.7519 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45008500 1907.3492 10434.1961 6843.8183 89.0951 -81099.1507 434.8397 0.0000 0.0000 24412.7870 -36977.0653 310.2409 -61389.8523 -36802.7414 310.0470 -422.1004 -407.1011 350508.5159 9.7373 10.2509 LDB: ============= START OF LOAD BALANCING ============== 58638.2 LDB: ============== END OF LOAD BALANCING =============== 58638.2 LDB: =============== DONE WITH MIGRATION ================ 58638.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58638.6 LDB: Largest compute 666 load 0.047935 is 14.6% of average load 0.328613 LDB: Average compute 0.011220 is 3.4% of average load 0.328613 LDB: TIME 58638.6 LOAD: AVG 0.328613 MAX 0.350808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58638.6 LOAD: AVG 0.328613 MAX 0.350808 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58638.6 LOAD: AVG 0.328613 MAX 0.345653 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58638.6 LDB: =============== DONE WITH MIGRATION ================ 58638.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45009000 -510.955 47.1227 194.349 47.1227 -174.356 -61.0412 194.349 -61.0412 -130.924 GPRESSURE: 45009000 -438.91 21.2978 290.683 -122.676 -321.369 -119.31 108.699 -10.3577 -37.3305 PRESSAVG: 45009000 -21.3585 -31.3453 47.577 -31.3453 11.1147 25.8757 47.577 25.8757 -32.2898 GPRESSAVG: 45009000 -22.2774 -31.9323 47.0996 -30.0364 13.6519 26.5424 46.4543 23.9984 -30.0258 TIMING: 45009000 CPU: 58636.7, 0.00929704/step Wall: 58636.7, 0.00929705/step, 12.8893 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45009000 1893.9113 10448.4040 6889.1823 87.0985 -81456.2026 671.8134 0.0000 0.0000 24447.9809 -37017.8122 310.6881 -61465.7930 -36836.1414 309.9548 -272.0783 -265.8699 350591.0701 -14.1779 -12.8837 PRESSURE: 45009500 -178.916 148.361 -123.099 148.361 -248.425 -181.721 -123.099 -181.721 346.99 GPRESSURE: 45009500 -186.945 29.6041 -133.117 68.2402 -202.167 -185.189 68.1679 -316.358 379.044 PRESSAVG: 45009500 -4.72009 -32.1407 11.4546 -32.1407 9.77762 22.0227 11.4546 22.0227 -14.1418 GPRESSAVG: 45009500 -4.88168 -32.825 10.9639 -33.1138 10.1331 22.0993 12.4584 23.1994 -14.9753 TIMING: 45009500 CPU: 58641.3, 0.00921931/step Wall: 58641.3, 0.00921931/step, 12.7803 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45009500 1924.5714 10494.6276 6858.3590 90.2706 -81592.8044 870.1439 0.0000 0.0000 24492.8800 -36861.9520 311.2587 -61354.8320 -36686.6070 310.8913 -26.7838 -3.3559 349510.1167 -3.0281 -3.2413 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 -677.136 -50.7987 300.945 -50.7987 -597.703 -109.41 300.945 -109.41 -615.965 GPRESSURE: 45010000 -581.447 87.6203 318.84 44.0511 -593.735 -71.3252 306.352 -247.005 -625.873 PRESSAVG: 45010000 -22.8346 16.1317 0.526535 16.1317 -31.6631 13.2842 0.526535 13.2842 41.5667 GPRESSAVG: 45010000 -23.0937 16.8795 0.518592 14.9044 -30.806 12.6424 -1.40384 14.0763 42.2133 TIMING: 45010000 CPU: 58645.9, 0.00925739/step Wall: 58645.9, 0.00925739/step, 12.8318 hours remaining, 3914.058594 MB of memory 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 1910.7324 10497.0440 6863.9426 92.7268 -81538.8075 643.1180 0.0000 0.0000 24455.3898 -37075.8540 310.7823 -61531.2438 -36899.0277 310.1760 -630.2684 -600.3516 350976.5053 -4.3103 -3.8955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45010000 PRESSURE: 45010500 -169.212 -105.141 -177.659 -105.141 232.966 252.234 -177.659 252.234 527.507 GPRESSURE: 45010500 -229.456 -99.5777 -112.614 -260.672 388.92 178.232 -150.297 284.532 475.27 PRESSAVG: 45010500 -0.0504909 -30.6983 -16.8854 -30.6983 -19.5982 7.5783 -16.8854 7.5783 5.52296 GPRESSAVG: 45010500 0.54473 -31.5542 -16.6404 -30.6863 -19.2904 9.59804 -16.2939 4.92747 5.53138 TIMING: 45010500 CPU: 58650.6, 0.00923642/step Wall: 58650.6, 0.00923642/step, 12.8014 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45010500 1890.2826 10286.0602 6896.8551 83.6321 -81487.0878 780.9545 0.0000 0.0000 24502.0993 -37047.2040 311.3759 -61549.3032 -36876.5228 310.1389 197.0870 211.5779 350833.7634 -4.7086 -4.4048 LDB: ============= START OF LOAD BALANCING ============== 58653 LDB: ============== END OF LOAD BALANCING =============== 58653 LDB: =============== DONE WITH MIGRATION ================ 58653 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58653.4 LDB: Largest compute 3084 load 0.043250 is 13.1% of average load 0.329194 LDB: Average compute 0.011198 is 3.4% of average load 0.329194 LDB: TIME 58653.4 LOAD: AVG 0.329194 MAX 0.3621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58653.4 LOAD: AVG 0.329194 MAX 0.3621 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58653.4 LOAD: AVG 0.329194 MAX 0.346971 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58653.4 LDB: =============== DONE WITH MIGRATION ================ 58653.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45011000 -237.871 -170.089 -42.5025 -170.089 153.198 21.8192 -42.5025 21.8192 -132.189 GPRESSURE: 45011000 -125.834 -301.553 -148.223 -231.472 79.3103 59.933 -58.5395 151.617 -100.705 PRESSAVG: 45011000 41.7348 -81.2947 -37.1866 -81.2947 -5.89923 36.6892 -37.1866 36.6892 11.9363 GPRESSAVG: 45011000 42.9405 -82.9654 -36.1532 -81.4117 -6.0282 36.0909 -36.8783 36.9299 10.1558 TIMING: 45011000 CPU: 58655.2, 0.00925346/step Wall: 58655.2, 0.00925346/step, 12.8237 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45011000 1906.5348 10438.2191 6837.1831 95.4294 -81101.1793 459.9131 0.0000 0.0000 24440.6040 -36923.2958 310.5944 -61363.8997 -36752.2714 311.3676 -72.2873 -49.0763 351431.3875 15.9240 15.6894 PRESSURE: 45011500 261.732 87.2656 -77.9675 87.2656 116.447 243.571 -77.9675 243.571 -64.3275 GPRESSURE: 45011500 156.233 -53.6035 -130.412 73.7497 167.04 310.154 -42.9606 206.288 82.2478 PRESSAVG: 45011500 -33.0267 -10.9959 9.85477 -10.9959 -4.34726 12.6592 9.85477 12.6592 1.73159 GPRESSAVG: 45011500 -33.8966 -9.95522 7.88111 -11.4383 -4.95712 11.4069 9.04611 11.1933 2.59418 TIMING: 45011500 CPU: 58659.8, 0.00921609/step Wall: 58659.8, 0.00921609/step, 12.7707 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45011500 1945.0539 10411.8366 6915.5138 87.8183 -81592.7540 737.0996 0.0000 0.0000 24463.9671 -37031.4649 310.8913 -61495.4320 -36858.2364 310.7966 104.6173 135.1737 350184.4902 -11.8808 -12.0865 PRESSURE: 45012000 -471.355 198.127 329.609 198.127 101.488 57.074 329.609 57.074 362.461 GPRESSURE: 45012000 -455.224 207.199 331.218 264.551 34.991 132.676 200.111 -15.6884 418.721 PRESSAVG: 45012000 -8.67058 -0.226317 -0.857155 -0.226317 49.431 -32.1801 -0.857155 -32.1801 20.3195 GPRESSAVG: 45012000 -7.56397 0.087383 -1.21201 1.82704 49.185 -31.9376 0.0808637 -31.3959 20.2184 TIMING: 45012000 CPU: 58664.4, 0.00924055/step Wall: 58664.4, 0.00924055/step, 12.8033 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45012000 1863.6639 10525.9046 6850.8352 88.3618 -81600.6925 699.5202 0.0000 0.0000 24440.1176 -37132.2892 310.5882 -61572.4068 -36955.9073 310.4547 -2.4687 -0.5043 351230.3347 20.3600 20.6131 LDB: ============= START OF LOAD BALANCING ============== 58667.8 LDB: ============== END OF LOAD BALANCING =============== 58667.8 LDB: =============== DONE WITH MIGRATION ================ 58667.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58668.2 LDB: Largest compute 454 load 0.042587 is 12.9% of average load 0.328954 LDB: Average compute 0.011194 is 3.4% of average load 0.328954 LDB: TIME 58668.2 LOAD: AVG 0.328954 MAX 0.353604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58668.2 LOAD: AVG 0.328954 MAX 0.353604 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58668.2 LOAD: AVG 0.328954 MAX 0.346765 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58668.2 LDB: =============== DONE WITH MIGRATION ================ 58668.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45012500 -411.552 -217.94 -156.895 -217.94 -334.46 297.805 -156.895 297.805 -434.979 GPRESSURE: 45012500 -362.201 -110.437 -246.688 -233.782 -405.282 230.233 -200.556 173.566 -331.999 PRESSAVG: 45012500 -5.0003 -47.7805 14.9143 -47.7805 -10.1353 -27.6331 14.9143 -27.6331 1.62585 GPRESSAVG: 45012500 -1.61961 -45.521 15.0086 -48.5022 -8.42345 -27.0023 14.2543 -27.7295 1.323 TIMING: 45012500 CPU: 58669.1, 0.00928363/step Wall: 58669.1, 0.00928363/step, 12.8617 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45012500 1904.3174 10507.7291 6821.8786 100.8988 -81098.0247 468.9700 0.0000 0.0000 24341.1513 -36953.0793 309.3305 -61294.2307 -36770.1602 310.6935 -393.6635 -366.4940 350062.9850 -4.5033 -2.9067 PRESSURE: 45013000 -188.372 227.097 -580.758 227.097 551.2 124.054 -580.758 124.054 546.191 GPRESSURE: 45013000 58.474 81.216 -348.494 25.4217 476.254 46.1008 -549.511 83.141 472.609 PRESSAVG: 45013000 -16.2899 -55.2958 -29.4277 -55.2958 17.6408 13.9728 -29.4277 13.9728 13.2816 GPRESSAVG: 45013000 -14.7924 -55.0488 -28.3012 -56.1476 17.7234 14.6273 -28.5809 14.4476 12.7075 TIMING: 45013000 CPU: 58673.7, 0.00923116/step Wall: 58673.7, 0.00923116/step, 12.7877 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45013000 1884.5348 10324.2089 6876.5938 102.7105 -81591.4863 776.9489 0.0000 0.0000 24577.3401 -37049.1493 312.3320 -61626.4894 -36866.2613 310.1235 303.0065 335.7791 349968.3964 4.8775 5.2128 PRESSURE: 45013500 146.481 87.8831 -219.249 87.8831 380.913 -360.871 -219.249 -360.871 -17.6537 GPRESSURE: 45013500 174.231 133.564 -192.471 -185.144 487.872 -411.124 -49.0391 -392.758 -42.3349 PRESSAVG: 45013500 49.5381 -53.9763 9.43926 -53.9763 4.57637 7.57275 9.43926 7.57275 5.76153 GPRESSAVG: 45013500 50.2813 -54.618 10.1001 -53.5974 5.27059 5.33106 8.99524 6.84516 6.10728 TIMING: 45013500 CPU: 58678.3, 0.00921592/step Wall: 58678.3, 0.00921592/step, 12.7653 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45013500 1851.9423 10363.5076 6895.2872 112.2915 -81154.0662 644.0064 0.0000 0.0000 24355.2314 -36931.7998 309.5094 -61287.0312 -36755.7764 310.8122 169.9133 206.5894 350485.5443 19.9587 20.5531 LDB: ============= START OF LOAD BALANCING ============== 58682.6 LDB: ============== END OF LOAD BALANCING =============== 58682.6 LDB: =============== DONE WITH MIGRATION ================ 58682.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58683 LDB: Largest compute 3083 load 0.043825 is 13.3% of average load 0.329178 LDB: Average compute 0.011208 is 3.4% of average load 0.329178 LDB: TIME 58683 LOAD: AVG 0.329178 MAX 0.351499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58683 LOAD: AVG 0.329178 MAX 0.351499 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58683 LOAD: AVG 0.329178 MAX 0.346987 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58683 LDB: =============== DONE WITH MIGRATION ================ 58683 Info: useSync: 1 useProxySync: 0 PRESSURE: 45014000 -52.6176 358.167 -43.2549 358.167 -187.637 -171.441 -43.2549 -171.441 142.167 GPRESSURE: 45014000 -39.1809 195.254 -55.4237 269.11 -176.639 -214.607 -14.0804 -206.166 134.479 PRESSAVG: 45014000 6.20748 -21.6625 0.71174 -21.6625 -15.0879 -32.7943 0.71174 -32.7943 3.48633 GPRESSAVG: 45014000 3.96995 -23.2341 1.61834 -21.6801 -14.116 -32.7481 -0.0680825 -33.3939 2.92818 TIMING: 45014000 CPU: 58682.9, 0.00929022/step Wall: 58682.9, 0.00929022/step, 12.8669 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45014000 1920.7056 10430.1530 6820.9106 95.9201 -81249.0574 502.8676 0.0000 0.0000 24710.3224 -36768.1781 314.0220 -61478.5005 -36591.0740 310.6148 -32.6960 -27.1137 350912.2077 -1.7980 -2.4060 PRESSURE: 45014500 -124.105 -260.656 42.882 -260.656 -93.075 -149.38 42.882 -149.38 -24.31 GPRESSURE: 45014500 -280.266 -77.943 -63.3759 -400.507 -15.9261 -384.199 -35.8468 -139.319 140.09 PRESSAVG: 45014500 21.4692 -36.0637 -48.5073 -36.0637 -22.0799 -14.1417 -48.5073 -14.1417 -2.86095 GPRESSAVG: 45014500 20.1751 -37.6846 -48.4237 -36.8962 -22.8326 -15.8826 -46.9221 -13.3821 -4.10428 TIMING: 45014500 CPU: 58687.5, 0.00923846/step Wall: 58687.5, 0.00923846/step, 12.794 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45014500 1924.6370 10485.6661 6845.6653 76.8242 -81313.8350 684.9465 0.0000 0.0000 24383.0518 -36913.0442 309.8630 -61296.0960 -36737.0121 311.8234 -80.4967 -52.0339 350718.9787 -1.1572 -2.2539 PRESSURE: 45015000 763.683 222.296 -64.2882 222.296 -47.381 -217.814 -64.2882 -217.814 -85.1494 GPRESSURE: 45015000 682.476 142.468 93.9467 292.839 43.6934 -216.931 -152.528 -334.669 45.9648 PRESSAVG: 45015000 15.7866 15.3485 -5.35846 15.3485 21.6132 -25.9389 -5.35846 -25.9389 -10.9816 GPRESSAVG: 45015000 17.4707 15.1369 -4.13278 15.0532 19.9926 -23.7731 -6.6777 -26.4452 -9.68724 TIMING: 45015000 CPU: 58692.2, 0.00925465/step Wall: 58692.2, 0.00925465/step, 12.8151 hours remaining, 3914.058594 MB of memory 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 1886.9638 10476.4820 6879.6920 79.1430 -81655.4936 828.1829 0.0000 0.0000 24437.6135 -37067.4163 310.5564 -61505.0298 -36896.2180 310.4758 210.3842 257.3779 350067.1559 8.8061 9.2587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45015000 WRITING COORDINATES TO DCD FILE AT STEP 45015000 WRITING COORDINATES TO RESTART FILE AT STEP 45015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45015000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 58697.4 LDB: ============== END OF LOAD BALANCING =============== 58697.4 LDB: =============== DONE WITH MIGRATION ================ 58697.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58697.8 LDB: Largest compute 454 load 0.043866 is 13.4% of average load 0.328364 LDB: Average compute 0.011231 is 3.4% of average load 0.328364 LDB: TIME 58697.8 LOAD: AVG 0.328364 MAX 0.353445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58697.8 LOAD: AVG 0.328364 MAX 0.353445 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58697.8 LOAD: AVG 0.328364 MAX 0.345717 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58697.8 LDB: =============== DONE WITH MIGRATION ================ 58697.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45015500 614.747 254.72 286.843 254.72 207.91 -254.053 286.843 -254.053 518.839 GPRESSURE: 45015500 710.529 301.466 249.111 231.439 146.428 -260.208 294.502 -362.66 534.768 PRESSAVG: 45015500 2.43339 -68.2547 -41.3711 -68.2547 -15.3478 6.49927 -41.3711 6.49927 21.2086 GPRESSAVG: 45015500 4.25338 -66.5249 -41.8923 -69.3383 -16.8728 8.63478 -39.7197 5.86252 19.6621 TIMING: 45015500 CPU: 58696.8, 0.0092537/step Wall: 58696.8, 0.0092537/step, 12.8125 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45015500 1892.2889 10498.3621 6891.3131 105.0148 -81503.6502 838.3838 0.0000 0.0000 24380.4537 -36897.8336 309.8300 -61278.2873 -36734.2171 309.5996 447.1655 463.9083 350152.3406 2.7647 2.3476 PRESSURE: 45016000 -106.54 66.3941 -40.5715 66.3941 66.6644 -116.25 -40.5715 -116.25 6.96049 GPRESSURE: 45016000 6.03594 11.3586 -82.9261 9.91621 60.2504 -235.115 -241.989 -27.123 -0.310213 PRESSAVG: 45016000 18.8814 -61.0982 25.9464 -61.0982 -6.4826 -29.5792 25.9464 -29.5792 2.20286 GPRESSAVG: 45016000 18.7812 -61.872 26.0343 -59.5156 -5.416 -31.0636 24.8493 -29.7554 1.25002 TIMING: 45016000 CPU: 58701.4, 0.00921119/step Wall: 58701.4, 0.00921119/step, 12.7524 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45016000 1904.8556 10329.5704 6912.8689 92.0071 -81427.7129 541.5150 0.0000 0.0000 24230.8983 -37415.9977 307.9294 -61646.8959 -37237.6646 308.8868 -10.9715 21.9921 350980.6925 4.8672 4.8717 PRESSURE: 45016500 254.221 -192.344 77.92 -192.344 270.241 85.0013 77.92 85.0013 -294.508 GPRESSURE: 45016500 267.785 21.9899 -23.1267 -179.771 281.961 94.8873 -49.8343 -28.3943 -235.993 PRESSAVG: 45016500 57.5049 -35.7455 -18.9467 -35.7455 -70.8822 -26.0378 -18.9467 -26.0378 31.9477 GPRESSAVG: 45016500 55.8334 -35.3611 -18.2679 -36.6653 -70.0653 -24.6504 -20.566 -26.5036 31.5679 TIMING: 45016500 CPU: 58706, 0.00919051/step Wall: 58706, 0.00919051/step, 12.7225 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45016500 1969.6961 10408.4496 6837.6020 102.3716 -81614.2629 589.8717 0.0000 0.0000 24337.0346 -37369.2373 309.2782 -61706.2719 -37204.3333 308.6324 76.6515 104.5843 349950.4058 6.1901 5.7787 LDB: ============= START OF LOAD BALANCING ============== 58712.2 LDB: ============== END OF LOAD BALANCING =============== 58712.2 LDB: =============== DONE WITH MIGRATION ================ 58712.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58712.6 LDB: Largest compute 3083 load 0.043085 is 13.1% of average load 0.328114 LDB: Average compute 0.011208 is 3.4% of average load 0.328114 LDB: TIME 58712.6 LOAD: AVG 0.328114 MAX 0.355144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58712.6 LOAD: AVG 0.328114 MAX 0.355144 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58712.6 LOAD: AVG 0.328114 MAX 0.345771 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58712.6 LDB: =============== DONE WITH MIGRATION ================ 58712.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45017000 290.203 168.502 18.1296 168.502 378.179 -72.3859 18.1296 -72.3859 -79.336 GPRESSURE: 45017000 194.224 63.4631 -17.9891 -42.92 264.89 -129.731 8.53945 101.786 166.683 PRESSAVG: 45017000 24.216 22.5888 -42.2682 22.5888 -29.759 -5.09411 -42.2682 -5.09411 6.2843 GPRESSAVG: 45017000 24.3772 20.7883 -41.1773 22.7505 -31.1361 -3.81435 -41.2144 -3.89381 6.18549 TIMING: 45017000 CPU: 58710.7, 0.00930678/step Wall: 58710.7, 0.00930678/step, 12.8821 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45017000 1887.3764 10491.1559 6871.6812 88.3187 -81601.0864 691.7198 0.0000 0.0000 24306.3055 -37264.5289 308.8877 -61570.8344 -37090.3477 309.8521 196.3486 208.5990 350488.1364 0.2471 -0.1911 PRESSURE: 45017500 535.048 -164.555 67.0793 -164.555 246.769 -62.947 67.0793 -62.947 186.661 GPRESSURE: 45017500 469.623 -201.986 29.9214 -307.433 312.073 -61.1381 -44.4237 -118.255 253.311 PRESSAVG: 45017500 26.2231 -8.31312 50.8941 -8.31312 27.062 -12.8251 50.8941 -12.8251 13.6244 GPRESSAVG: 45017500 25.3221 -8.19455 49.4981 -7.8611 25.9442 -11.2542 48.4709 -13.0691 13.1306 TIMING: 45017500 CPU: 58715.3, 0.00920504/step Wall: 58715.3, 0.00920504/step, 12.74 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45017500 1843.3316 10383.1604 6905.7974 77.6925 -81350.9936 720.1892 0.0000 0.0000 24442.8181 -36978.0044 310.6225 -61420.8225 -36808.6033 310.1210 322.8258 345.0024 350820.1208 22.3032 21.4656 PRESSURE: 45018000 -320.777 31.7462 202.014 31.7462 -86.7337 158.065 202.014 158.065 207.006 GPRESSURE: 45018000 -306.875 -43.9951 239.054 47.5316 -22.4133 108.706 123.899 246.899 229.619 PRESSAVG: 45018000 -37.8655 -84.515 -19.7805 -84.515 29.7699 0.602799 -19.7805 0.602799 -6.25399 GPRESSAVG: 45018000 -36.1032 -84.4463 -20.4864 -84.0536 30.0634 -1.15691 -17.0619 1.84817 -5.48865 TIMING: 45018000 CPU: 58719.9, 0.00924968/step Wall: 58719.9, 0.00924968/step, 12.8005 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45018000 1937.3057 10486.4913 6864.3206 94.3232 -81685.9299 654.1411 0.0000 0.0000 24531.9121 -37117.4359 311.7547 -61649.3480 -36936.4562 310.7224 -66.8349 -33.2230 349612.1804 -4.7832 -3.8428 PRESSURE: 45018500 -99.3653 -50.0559 -18.0407 -50.0559 453.139 74.7888 -18.0407 74.7888 -202.426 GPRESSURE: 45018500 -133.426 20.9898 91.1234 -101.927 509.089 77.2274 68.8356 37.663 -133.488 PRESSAVG: 45018500 -15.7669 -86.6451 -25.9456 -86.6451 15.8053 -26.0732 -25.9456 -26.0732 4.79391 GPRESSAVG: 45018500 -16.8393 -87.0954 -23.568 -85.8645 15.9914 -25.792 -27.7742 -26.6576 4.62396 TIMING: 45018500 CPU: 58724.5, 0.00924575/step Wall: 58724.5, 0.00924575/step, 12.7938 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45018500 1907.6981 10476.7003 6896.5495 86.2755 -81496.7513 615.6662 0.0000 0.0000 24217.2733 -37296.5884 307.7563 -61513.8617 -37115.5631 309.0856 50.4494 80.7249 350713.4526 1.6108 1.2587 LDB: ============= START OF LOAD BALANCING ============== 58727 LDB: ============== END OF LOAD BALANCING =============== 58727 LDB: =============== DONE WITH MIGRATION ================ 58727 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58727.3 LDB: Largest compute 238 load 0.043014 is 13.1% of average load 0.327893 LDB: Average compute 0.011210 is 3.4% of average load 0.327893 LDB: TIME 58727.3 LOAD: AVG 0.327893 MAX 0.366002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58727.3 LOAD: AVG 0.327893 MAX 0.366002 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58727.4 LOAD: AVG 0.327893 MAX 0.345425 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58727.4 LDB: =============== DONE WITH MIGRATION ================ 58727.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45019000 38.0225 -391.189 -171.297 -391.189 -141.746 180.72 -171.297 180.72 -696.191 GPRESSURE: 45019000 58.9995 -282.622 -188.689 -389.444 -134.836 243.003 -35.8564 202.475 -697.342 PRESSAVG: 45019000 22.6324 -25.6401 12.3615 -25.6401 12.0972 11.3976 12.3615 11.3976 -4.42837 GPRESSAVG: 45019000 23.361 -25.8096 9.28625 -27.0263 11.7633 10.7555 11.6514 14.119 -4.32532 TIMING: 45019000 CPU: 58729.1, 0.00927978/step Wall: 58729.1, 0.00927978/step, 12.8396 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45019000 1875.0227 10376.1833 6888.9929 97.5380 -81532.8891 512.5554 0.0000 0.0000 24320.3041 -37462.2927 309.0656 -61782.5968 -37287.2827 308.9285 -266.6382 -257.7261 350683.2183 10.1004 10.2663 PRESSURE: 45019500 62.2933 -58.5527 -22.417 -58.5527 359.253 -203.793 -22.417 -203.793 173.965 GPRESSURE: 45019500 148.247 -5.75826 47.6991 -151.927 393.113 -240.357 90.2362 -267.54 156.274 PRESSAVG: 45019500 -59.6 -52.4313 28.8243 -52.4313 67.5837 37.4571 28.8243 37.4571 11.9027 GPRESSAVG: 45019500 -61.8284 -50.9292 31.6889 -52.8285 67.558 37.1541 31.2526 36.8864 14.3192 TIMING: 45019500 CPU: 58733.8, 0.00923629/step Wall: 58733.8, 0.00923629/step, 12.7782 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45019500 1907.0920 10506.6193 6816.5594 106.2569 -81655.8398 646.4210 0.0000 0.0000 24123.0934 -37549.7978 306.5594 -61672.8913 -37379.1408 307.7883 198.5036 232.5444 350275.5882 6.6288 6.6829 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 -415.427 -453.922 0.746116 -453.922 -324.67 -43.7092 0.746116 -43.7092 -673.123 GPRESSURE: 45020000 -298.108 -304.786 24.1192 -294.321 -332.115 -13.8486 -104.976 -83.599 -693.989 PRESSAVG: 45020000 -94.0031 -78.1449 18.9005 -78.1449 41.9689 30.3686 18.9005 30.3686 20.6273 GPRESSAVG: 45020000 -94.2293 -76.6926 19.4907 -76.9479 42.5675 30.6792 17.5308 29.8355 19.2541 TIMING: 45020000 CPU: 58738.4, 0.00923479/step Wall: 58738.4, 0.00923479/step, 12.7748 hours remaining, 3914.058594 MB of memory 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 1895.1705 10448.4350 6841.1728 77.7489 -81140.5987 420.6528 0.0000 0.0000 24556.6508 -36900.7679 312.0691 -61457.4187 -36721.1131 308.8073 -471.0732 -441.4041 349579.5306 -10.4690 -10.8026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45020000 LDB: ============= START OF LOAD BALANCING ============== 58741.8 LDB: ============== END OF LOAD BALANCING =============== 58741.8 LDB: =============== DONE WITH MIGRATION ================ 58741.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58742.2 LDB: Largest compute 3084 load 0.043694 is 13.4% of average load 0.327019 LDB: Average compute 0.011197 is 3.4% of average load 0.327019 LDB: TIME 58742.2 LOAD: AVG 0.327019 MAX 0.358325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58742.2 LOAD: AVG 0.327019 MAX 0.358325 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58742.2 LOAD: AVG 0.327019 MAX 0.34428 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58742.2 LDB: =============== DONE WITH MIGRATION ================ 58742.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45020500 -11.9337 36.0273 382.335 36.0273 -50.7903 -31.9244 382.335 -31.9244 74.6529 GPRESSURE: 45020500 -43.6523 71.6623 340.087 85.9221 21.8941 -162.702 268.823 -45.7235 86.3217 PRESSAVG: 45020500 8.7655 -37.6598 13.5874 -37.6598 59.2302 -75.5934 13.5874 -75.5934 38.5751 GPRESSAVG: 45020500 8.38139 -39.3375 14.047 -36.4192 60.0396 -76.4306 13.434 -75.2981 38.0495 TIMING: 45020500 CPU: 58743, 0.00931854/step Wall: 58743, 0.00931854/step, 12.8894 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45020500 1867.8133 10429.3810 6795.2568 93.2709 -81271.2083 544.2546 0.0000 0.0000 24281.5439 -37259.6877 308.5730 -61541.2317 -37087.7358 309.6361 3.9763 21.5212 350874.1774 35.5236 35.4902 PRESSURE: 45021000 80.6236 66.947 15.593 66.947 51.7302 -229.791 15.593 -229.791 -127.616 GPRESSURE: 45021000 263.324 90.976 45.8898 0.123808 -40.2039 -212.028 -13.6599 -397.577 -96.1691 PRESSAVG: 45021000 -35.2691 -14.6631 -59.1994 -14.6631 -20.3716 -46.9588 -59.1994 -46.9588 -13.3321 GPRESSAVG: 45021000 -35.7449 -12.6714 -58.5469 -14.4021 -20.7447 -46.0194 -59.1751 -48.1605 -11.9301 TIMING: 45021000 CPU: 58747.7, 0.00923041/step Wall: 58747.7, 0.00923041/step, 12.7662 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45021000 1941.8647 10346.7394 6818.2937 81.8652 -81272.0898 557.1127 0.0000 0.0000 24564.6544 -36961.5597 312.1708 -61526.2141 -36775.1671 310.0661 1.5792 42.3170 350493.0117 -22.9909 -22.8066 PRESSURE: 45021500 106.833 -47.2339 -95.5062 -47.2339 106.169 -92.686 -95.5062 -92.686 351.921 GPRESSURE: 45021500 129.992 120.068 -50.0414 -37.8543 154.697 -174.517 -312.996 -169.173 288.452 PRESSAVG: 45021500 6.8141 -38.0219 17.9808 -38.0219 -61.7323 14.8171 17.9808 14.8171 9.06042 GPRESSAVG: 45021500 6.73468 -40.103 18.9553 -41.3333 -61.5937 14.5989 17.1856 15.767 7.78653 TIMING: 45021500 CPU: 58752.3, 0.00926612/step Wall: 58752.3, 0.00926612/step, 12.8143 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45021500 1938.5431 10302.3632 6875.7442 81.9611 -81074.6353 626.4048 0.0000 0.0000 24391.5655 -36858.0534 309.9712 -61249.6189 -36674.4176 310.6987 188.3079 191.0470 349916.8451 -15.2859 -15.6908 LDB: ============= START OF LOAD BALANCING ============== 58756.6 LDB: ============== END OF LOAD BALANCING =============== 58756.6 LDB: =============== DONE WITH MIGRATION ================ 58756.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58757 LDB: Largest compute 3083 load 0.043098 is 13.1% of average load 0.329028 LDB: Average compute 0.011246 is 3.4% of average load 0.329028 LDB: TIME 58757 LOAD: AVG 0.329028 MAX 0.358013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58757 LOAD: AVG 0.329028 MAX 0.358013 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58757 LOAD: AVG 0.329028 MAX 0.346893 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58757 LDB: =============== DONE WITH MIGRATION ================ 58757 Info: useSync: 1 useProxySync: 0 PRESSURE: 45022000 50.9657 245.763 -316.758 245.763 148.263 238.161 -316.758 238.161 -4.89801 GPRESSURE: 45022000 52.7741 285.694 -277.767 140.725 143.607 194.917 -238.93 189.28 30.9043 PRESSAVG: 45022000 -21.4374 -31.0241 -15.2712 -31.0241 13.8005 44.0408 -15.2712 44.0408 -37.0208 GPRESSAVG: 45022000 -20.9727 -31.7943 -15.694 -31.5069 14.1903 44.4403 -15.0411 44.0742 -36.0289 TIMING: 45022000 CPU: 58756.9, 0.00928852/step Wall: 58756.9, 0.00928852/step, 12.844 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45022000 1867.7189 10471.5281 6882.3069 99.0385 -81120.3812 576.0493 0.0000 0.0000 24365.9735 -36857.7661 309.6460 -61223.7395 -36670.0498 311.7491 64.7769 75.7618 350776.5493 -14.8859 -14.2704 PRESSURE: 45022500 -164.202 -215.794 -88.7475 -215.794 -182.39 97.9086 -88.7475 97.9086 -397.238 GPRESSURE: 45022500 -127.594 -269.181 30.1001 -270.397 -96.3097 176.813 -41.5699 34.0994 -482.843 PRESSAVG: 45022500 29.6642 -17.6107 -36.7764 -17.6107 -53.5413 48.633 -36.7764 48.633 21.9804 GPRESSAVG: 45022500 30.2401 -17.8584 -38.146 -16.6226 -54.0317 49.8205 -35.922 50.5092 21.1017 TIMING: 45022500 CPU: 58761.5, 0.00919656/step Wall: 58761.5, 0.00919656/step, 12.7155 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45022500 1932.0225 10424.6953 6862.3602 84.1681 -81250.8804 568.2788 0.0000 0.0000 24552.5552 -36826.8002 312.0171 -61379.3554 -36649.2581 310.2813 -247.9432 -235.5822 350605.6131 -0.6322 -0.8967 PRESSURE: 45023000 466.464 -258.178 325.701 -258.178 662.298 381.546 325.701 381.546 459.344 GPRESSURE: 45023000 456.637 -310.928 366.572 -388.328 781.258 286.88 215.059 330.41 497.441 PRESSAVG: 45023000 -26.4824 -45.226 -7.47289 -45.226 -14.114 -11.0073 -7.47289 -11.0073 -41.2426 GPRESSAVG: 45023000 -26.479 -46.4791 -6.84927 -45.8999 -16.5367 -12.1436 -8.91404 -11.9658 -40.0361 TIMING: 45023000 CPU: 58766.2, 0.00929352/step Wall: 58766.2, 0.00929352/step, 12.8483 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45023000 1877.2334 10442.1691 6927.6252 88.8911 -81694.4655 884.3438 0.0000 0.0000 24446.7030 -37027.4999 310.6719 -61474.2029 -36852.3859 309.9061 529.3688 578.4455 349099.0639 -27.2797 -27.6839 LDB: ============= START OF LOAD BALANCING ============== 58771.4 LDB: ============== END OF LOAD BALANCING =============== 58771.4 LDB: =============== DONE WITH MIGRATION ================ 58771.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58771.8 LDB: Largest compute 3084 load 0.043457 is 13.2% of average load 0.329564 LDB: Average compute 0.011220 is 3.4% of average load 0.329564 LDB: TIME 58771.8 LOAD: AVG 0.329564 MAX 0.354756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58771.8 LOAD: AVG 0.329564 MAX 0.354756 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58771.8 LOAD: AVG 0.329564 MAX 0.347434 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58771.8 LDB: =============== DONE WITH MIGRATION ================ 58771.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45023500 -503.327 -239.701 -175.428 -239.701 -551.826 243.492 -175.428 243.492 330.674 GPRESSURE: 45023500 -489.296 -206.955 -116.951 -319.907 -533.799 225.887 -61.7843 279.685 284.266 PRESSAVG: 45023500 0.337809 -44.2884 -61.4806 -44.2884 -18.9212 -0.00128923 -61.4806 -0.0012892 0.640076 GPRESSAVG: 45023500 0.0131908 -43.4194 -62.2738 -42.8802 -18.0579 -0.148445 -61.2816 0.765531 -0.0520302 TIMING: 45023500 CPU: 58770.8, 0.00930573/step Wall: 58770.8, 0.00930573/step, 12.8639 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45023500 1847.0395 10346.4466 6926.5078 95.9049 -81164.9099 463.8846 0.0000 0.0000 24502.6351 -36982.4915 311.3827 -61485.1266 -36805.5690 310.3750 -241.4930 -246.2765 350422.9037 -5.9811 -6.0322 PRESSURE: 45024000 -140.026 -57.9395 216.791 -57.9395 -196.443 -231.349 216.791 -231.349 191.186 GPRESSURE: 45024000 -152.019 67.7133 153.939 -109.819 -192.744 -151.122 187.067 -113.16 284.777 PRESSAVG: 45024000 -32.9489 -3.72917 39.2049 -3.72917 30.5438 -43.2243 39.2049 -43.2243 -5.00917 GPRESSAVG: 45024000 -33.2082 -2.58321 39.8267 -5.05252 30.3776 -43.8008 39.7443 -43.7004 -5.22289 TIMING: 45024000 CPU: 58775.4, 0.00922228/step Wall: 58775.4, 0.00922228/step, 12.7472 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45024000 1946.8147 10350.7395 6862.3653 83.6806 -81176.6263 469.7068 0.0000 0.0000 24735.2167 -36728.1028 314.3384 -61463.3195 -36549.3311 309.9484 -48.4277 -19.9952 349461.0862 -2.4714 -2.6845 PRESSURE: 45024500 -100.884 -88.8051 109.948 -88.8051 -19.5236 96.1282 109.948 96.1282 512.608 GPRESSURE: 45024500 -144.686 23.0211 6.21723 104.675 99.9816 192.094 -18.1948 109.003 520.194 PRESSAVG: 45024500 -49.884 -38.3726 -47.2721 -38.3726 44.2178 19.0956 -47.2721 19.0956 -24.8888 GPRESSAVG: 45024500 -49.4601 -38.5303 -47.7398 -39.6089 41.8117 17.0867 -49.5618 20.7698 -24.3241 TIMING: 45024500 CPU: 58780.1, 0.00921926/step Wall: 58780.1, 0.00921926/step, 12.7418 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45024500 1934.5858 10462.5984 6937.4305 85.7595 -81249.0374 659.6960 0.0000 0.0000 24269.2997 -36899.6675 308.4174 -61168.9672 -36730.0370 310.0800 130.7336 158.4966 350835.5580 -10.1850 -10.6575 LDB: ============= START OF LOAD BALANCING ============== 58786.2 LDB: ============== END OF LOAD BALANCING =============== 58786.2 LDB: =============== DONE WITH MIGRATION ================ 58786.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58786.6 LDB: Largest compute 3083 load 0.043442 is 13.2% of average load 0.328604 LDB: Average compute 0.011231 is 3.4% of average load 0.328604 LDB: TIME 58786.6 LOAD: AVG 0.328604 MAX 0.358676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58786.6 LOAD: AVG 0.328604 MAX 0.358676 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58786.6 LOAD: AVG 0.328604 MAX 0.346431 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58786.6 LDB: =============== DONE WITH MIGRATION ================ 58786.6 Info: useSync: 1 useProxySync: 0 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 -454.092 -96.8752 243.939 -96.8752 -152.136 32.2009 243.939 32.2009 276.855 GPRESSURE: 45025000 -218.519 51.6734 339.727 18.7413 -187.977 248.076 216.653 -69.6941 153.467 PRESSAVG: 45025000 25.9943 -32.9497 0.649849 -32.9497 -27.2124 24.2556 0.649849 24.2556 -16.8697 GPRESSAVG: 45025000 25.7594 -33.3867 0.476706 -32.1218 -26.737 25.299 2.77832 23.3513 -17.2252 TIMING: 45025000 CPU: 58784.7, 0.00925015/step Wall: 58784.7, 0.00925015/step, 12.7832 hours remaining, 3914.058594 MB of memory 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 1887.9073 10546.4383 6851.5668 101.5615 -81140.4210 640.8629 0.0000 0.0000 24193.9805 -36918.1037 307.4603 -61112.0842 -36743.7047 310.4109 -109.7912 -84.3429 350781.5318 -6.0293 -6.0676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45025000 PRESSURE: 45025500 19.7061 37.9128 573.711 37.9128 149.507 -144.938 573.711 -144.938 -55.4591 GPRESSURE: 45025500 94.6678 1.17572 448.878 6.06914 194.338 -150.758 454.31 -106.883 -103.426 PRESSAVG: 45025500 -6.57492 -0.0615013 5.98173 -0.0615013 -12.5504 24.0222 5.98173 24.0222 -7.75546 GPRESSAVG: 45025500 -6.28981 0.134537 5.81488 -1.36858 -13.0725 22.9419 5.38921 22.2418 -7.16621 TIMING: 45025500 CPU: 58789.3, 0.0092434/step Wall: 58789.3, 0.0092434/step, 12.7726 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45025500 1922.6974 10451.1422 6871.7418 82.6742 -81565.7091 726.1508 0.0000 0.0000 24515.3312 -36995.9715 311.5440 -61511.3027 -36820.8006 310.6245 37.9180 61.8598 348768.2637 -8.9603 -8.8428 PRESSURE: 45026000 85.3835 -107.629 -41.2985 -107.629 -662.719 -127.882 -41.2985 -127.882 -62.7705 GPRESSURE: 45026000 23.641 -11.802 -14.4544 -161.335 -505.896 -204.971 -116.245 -197.502 -44.4142 PRESSAVG: 45026000 15.9286 -1.24021 3.13933 -1.24021 -16.196 46.0894 3.13933 46.0894 11.0038 GPRESSAVG: 45026000 15.2625 -1.53998 2.41647 0.369905 -14.2566 46.1553 3.29758 45.7397 10.95 TIMING: 45026000 CPU: 58793.9, 0.00926521/step Wall: 58793.9, 0.00926521/step, 12.8014 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45026000 1942.8759 10461.5718 6900.1894 94.0149 -81465.5605 752.1974 0.0000 0.0000 24290.7649 -37023.9463 308.6902 -61314.7111 -36844.6356 310.3485 -213.3688 -175.5565 350362.0614 3.5788 3.9853 PRESSURE: 45026500 -10.1585 -354.209 263.682 -354.209 -165.283 22.7121 263.682 22.7121 -74.1876 GPRESSURE: 45026500 24.8507 -97.6693 88.1413 -261.011 -75.4978 135.584 189.162 -74.5024 -125.85 PRESSAVG: 45026500 -6.99693 32.0754 9.2784 32.0754 27.5355 -23.1594 9.2784 -23.1594 29.4221 GPRESSAVG: 45026500 -6.0529 30.4603 9.24081 33.7093 25.4764 -23.2128 9.55305 -24.0214 29.5559 TIMING: 45026500 CPU: 58798.6, 0.00925594/step Wall: 58798.6, 0.00925593/step, 12.7873 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45026500 1934.9618 10444.6783 6885.4183 91.2324 -81364.5726 655.6973 0.0000 0.0000 24437.4960 -36915.0885 310.5549 -61352.5845 -36734.1593 310.4689 -83.2098 -58.8322 349152.1698 16.6536 16.3265 LDB: ============= START OF LOAD BALANCING ============== 58801 LDB: ============== END OF LOAD BALANCING =============== 58801 LDB: =============== DONE WITH MIGRATION ================ 58801 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58801.4 LDB: Largest compute 1084 load 0.042797 is 13.0% of average load 0.329717 LDB: Average compute 0.011250 is 3.4% of average load 0.329717 LDB: TIME 58801.4 LOAD: AVG 0.329717 MAX 0.353176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58801.4 LOAD: AVG 0.329717 MAX 0.353176 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58801.4 LOAD: AVG 0.329717 MAX 0.347061 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58801.4 LDB: =============== DONE WITH MIGRATION ================ 58801.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45027000 390.182 -62.3326 -9.25229 -62.3326 22.3965 -120.525 -9.25229 -120.525 277.304 GPRESSURE: 45027000 472.684 -141.129 -181.793 15.1267 -42.207 -237.875 87.4698 -49.3043 343.37 PRESSAVG: 45027000 46.4528 -27.2633 14.7546 -27.2633 -45.9489 44.3724 14.7546 44.3724 -1.20269 GPRESSAVG: 45027000 46.2215 -26.1748 13.5125 -27.8303 -46.2857 44.8076 13.4674 44.1795 -1.32955 TIMING: 45027000 CPU: 58803.2, 0.00926019/step Wall: 58803.2, 0.0092602/step, 12.7919 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45027000 1869.9021 10472.6924 6874.4674 91.5098 -81439.4511 697.9341 0.0000 0.0000 24609.8509 -36823.0944 312.7452 -61432.9453 -36643.3299 310.7518 229.9609 257.9490 349379.6956 -0.2329 -0.4646 PRESSURE: 45027500 -112.874 -106.493 132.36 -106.493 50.1231 -136.566 132.36 -136.566 254.664 GPRESSURE: 45027500 -33.4953 -160.933 60.9471 -87.3418 -9.40374 -138.466 10.2213 -23.1541 223.534 PRESSAVG: 45027500 -9.39701 -36.1358 -36.5724 -36.1358 -9.86129 -36.6034 -36.5724 -36.6034 8.07633 GPRESSAVG: 45027500 -8.84544 -38.8574 -37.4095 -35.9732 -10.1914 -37.0018 -35.7378 -35.8085 7.10784 TIMING: 45027500 CPU: 58807.9, 0.00939482/step Wall: 58807.9, 0.00939482/step, 12.9766 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45027500 1892.8903 10468.4150 6836.3279 95.5040 -80841.1744 209.3158 0.0000 0.0000 24575.2084 -36763.5130 312.3049 -61338.7214 -36580.0638 311.3989 63.9711 60.2116 350038.3818 -3.7273 -3.9763 PRESSURE: 45028000 262.586 28.0882 11.4926 28.0882 -208.317 312.882 11.4926 312.882 165.867 GPRESSURE: 45028000 331.414 33.4395 -45.9891 -149.71 -194.782 294.822 -30.9566 140.164 200.975 PRESSAVG: 45028000 -23.1471 -41.3018 -31.1601 -41.3018 14.8194 -10.3142 -31.1601 -10.3142 -4.06992 GPRESSAVG: 45028000 -25.2925 -40.3932 -28.8264 -44.208 13.7079 -9.74701 -31.7439 -12.0735 -4.60022 TIMING: 45028000 CPU: 58812.6, 0.00933612/step Wall: 58812.6, 0.00933612/step, 12.8942 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45028000 1862.8194 10379.1783 6811.3854 88.2307 -81417.6220 773.4544 0.0000 0.0000 24349.0433 -37153.5106 309.4308 -61502.5539 -36978.3194 310.3190 73.3789 112.5358 349674.2405 -4.1325 -5.3949 LDB: ============= START OF LOAD BALANCING ============== 58815.9 LDB: ============== END OF LOAD BALANCING =============== 58815.9 LDB: =============== DONE WITH MIGRATION ================ 58815.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58816.3 LDB: Largest compute 1338 load 0.042172 is 12.8% of average load 0.329160 LDB: Average compute 0.011227 is 3.4% of average load 0.329160 LDB: TIME 58816.3 LOAD: AVG 0.32916 MAX 0.357058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58816.3 LOAD: AVG 0.32916 MAX 0.357058 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58816.3 LOAD: AVG 0.32916 MAX 0.346572 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58816.3 LDB: =============== DONE WITH MIGRATION ================ 58816.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45028500 23.6996 128.078 120.152 128.078 146.727 -345.309 120.152 -345.309 91.844 GPRESSURE: 45028500 18.4293 155.605 166.164 153.029 169.746 -305.465 78.0478 -207.691 130.502 PRESSAVG: 45028500 -30.7667 -19.0915 -36.0402 -19.0915 23.0417 -1.37034 -36.0402 -1.37034 7.3289 GPRESSAVG: 45028500 -30.0034 -18.0599 -33.3943 -20.1411 23.6469 -2.14476 -34.7285 -1.69864 5.06934 TIMING: 45028500 CPU: 58817.2, 0.00928275/step Wall: 58817.2, 0.00928275/step, 12.8192 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45028500 1887.4918 10483.1282 6859.3648 93.5119 -81078.7399 546.1651 0.0000 0.0000 24377.7687 -36831.3093 309.7959 -61209.0781 -36656.1303 309.7507 87.4235 106.2257 348948.4104 -0.1320 -0.4290 PRESSURE: 45029000 -541.676 -178.205 -6.36098 -178.205 -127.464 490.931 -6.36098 490.931 220.337 GPRESSURE: 45029000 -476.354 93.1173 -164.227 -377.566 -202.953 516.556 -5.01842 504.367 253.545 PRESSAVG: 45029000 77.653 -41.2956 -13.2945 -41.2956 -32.6304 -10.3004 -13.2945 -10.3004 10.2545 GPRESSAVG: 45029000 77.0929 -41.8995 -13.037 -39.93 -34.2219 -9.75481 -14.6524 -8.7718 9.04417 TIMING: 45029000 CPU: 58821.8, 0.00929746/step Wall: 58821.8, 0.00929746/step, 12.8382 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45029000 1884.8325 10599.7429 6865.1109 76.5430 -81026.4063 372.3726 0.0000 0.0000 24580.7270 -36647.0775 312.3751 -61227.8045 -36471.0096 311.0059 -149.6010 -141.9204 351490.7212 18.4257 17.3050 PRESSURE: 45029500 -462.381 35.9323 -342.269 35.9323 -371.646 -160.128 -342.269 -160.128 -414.177 GPRESSURE: 45029500 -544.257 -117.1 -396.021 -110.342 -264.705 -350.664 -234.316 -130.825 -396.767 PRESSAVG: 45029500 45.3099 -56.3472 -35.7462 -56.3472 -11.6215 34.5709 -35.7462 34.5709 22.9105 GPRESSAVG: 45029500 44.1423 -58.6253 -36.1473 -56.3197 -12.0549 34.0072 -35.3776 35.144 22.5804 TIMING: 45029500 CPU: 58826.5, 0.00933714/step Wall: 58826.5, 0.00933714/step, 12.8917 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45029500 1847.4359 10521.5207 6875.1731 97.8502 -80883.8225 407.5713 0.0000 0.0000 24380.8449 -36753.4264 309.8349 -61134.2713 -36580.1968 311.6773 -416.0677 -401.9097 351264.5405 18.8663 18.2226 LDB: ============= START OF LOAD BALANCING ============== 58830.9 LDB: ============== END OF LOAD BALANCING =============== 58830.9 LDB: =============== DONE WITH MIGRATION ================ 58830.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58831.2 LDB: Largest compute 1184 load 0.042861 is 13.1% of average load 0.327952 LDB: Average compute 0.011217 is 3.4% of average load 0.327952 LDB: TIME 58831.2 LOAD: AVG 0.327952 MAX 0.354537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58831.2 LOAD: AVG 0.327952 MAX 0.354537 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58831.2 LOAD: AVG 0.327952 MAX 0.345792 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58831.2 LDB: =============== DONE WITH MIGRATION ================ 58831.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45030000 -104.718 8.76696 66.9398 8.76696 -114.28 339.128 66.9398 339.128 269.463 GPRESSURE: 45030000 -68.6307 44.4394 15.973 107.826 -172.17 104.34 172.75 257.195 330.171 PRESSAVG: 45030000 28.7739 16.6669 -75.3278 16.6669 4.12282 -1.40118 -75.3278 -1.40118 1.22414 GPRESSAVG: 45030000 28.7038 15.9245 -72.6114 17.5999 3.0714 -1.50423 -75.1721 -1.35514 0.212987 TIMING: 45030000 CPU: 58831.2, 0.0093629/step Wall: 58831.2, 0.0093629/step, 12.926 hours remaining, 3914.058594 MB of memory 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 1886.5282 10349.0077 6910.2365 76.1789 -81268.5981 650.9078 0.0000 0.0000 24412.2498 -36983.4892 310.2340 -61395.7390 -36805.0627 310.4155 16.8215 29.7903 350735.4630 11.3736 10.6627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45030000 WRITING COORDINATES TO DCD FILE AT STEP 45030000 WRITING COORDINATES TO RESTART FILE AT STEP 45030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45030500 -172.566 -223.935 -143.188 -223.935 -465.712 321.635 -143.188 321.635 55.1298 GPRESSURE: 45030500 -223.181 -241.244 -42.7607 -269.312 -319.54 221.711 -83.5478 370.486 11.4697 PRESSAVG: 45030500 73.3097 -0.76084 -27.5258 -0.76084 -29.5786 37.3051 -27.5258 37.3051 2.06005 GPRESSAVG: 45030500 72.6257 -0.356247 -25.7786 -0.779396 -30.1607 39.9292 -27.2302 39.8506 1.35919 TIMING: 45030500 CPU: 58835.9, 0.00932708/step Wall: 58835.9, 0.00932708/step, 12.8753 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45030500 1897.3048 10445.4127 6902.5373 81.9402 -81101.2604 355.7328 0.0000 0.0000 24501.0883 -36917.2443 311.3630 -61418.3326 -36738.3193 310.3553 -194.3828 -177.0839 349796.0896 15.2637 14.6080 PRESSURE: 45031000 285.828 200.627 125.126 200.627 -25.1566 377.927 125.126 377.927 21.3139 GPRESSURE: 45031000 286.759 163.607 330.068 -19.59 88.2524 387.496 113.593 517.909 -44.0129 PRESSAVG: 45031000 26.6961 -28.7594 6.70848 -28.7594 -22.4561 -41.8436 6.70848 -41.8436 -10.2352 GPRESSAVG: 45031000 25.9409 -27.1176 5.63947 -26.4 -23.2162 -40.7831 4.21712 -43.0918 -7.99995 TIMING: 45031000 CPU: 58840.5, 0.00924328/step Wall: 58840.5, 0.00924327/step, 12.7583 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45031000 1925.0252 10438.7778 6888.6692 95.7940 -81357.6646 742.2762 0.0000 0.0000 24493.0651 -36774.0570 311.2611 -61267.1222 -36593.2102 311.0498 93.9952 110.3327 350368.7560 -1.9984 -1.7584 LDB: ============= START OF LOAD BALANCING ============== 58845.7 LDB: ============== END OF LOAD BALANCING =============== 58845.7 LDB: =============== DONE WITH MIGRATION ================ 58845.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58846.1 LDB: Largest compute 3083 load 0.043809 is 13.3% of average load 0.328754 LDB: Average compute 0.011214 is 3.4% of average load 0.328754 LDB: TIME 58846.1 LOAD: AVG 0.328754 MAX 0.358258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58846.1 LOAD: AVG 0.328754 MAX 0.358258 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58846.1 LOAD: AVG 0.328754 MAX 0.345617 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58846.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58846.1 PRESSURE: 45031500 -329.108 -228.841 179.596 -228.841 211.271 -171.697 179.596 -171.697 330.147 GPRESSURE: 45031500 -221.324 -323.404 162.609 -259.427 168.744 -17.2839 202.919 -182.464 339.364 PRESSAVG: 45031500 29.0577 -51.5984 -5.39304 -51.5984 0.611387 28.5461 -5.39304 28.5461 -7.91215 GPRESSAVG: 45031500 29.5788 -51.6947 -3.02393 -52.0915 2.26296 29.7931 -5.2484 27.5619 -7.56628 TIMING: 45031500 CPU: 58845.1, 0.00930582/step Wall: 58845.1, 0.00930582/step, 12.8433 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45031500 1910.8488 10555.6695 6896.7139 97.2046 -81100.3866 401.7519 0.0000 0.0000 24425.3312 -36812.8668 310.4003 -61238.1980 -36636.6866 311.0849 70.7700 95.5950 351231.1225 7.2523 8.0918 PRESSURE: 45032000 -411.719 179.659 -56.987 179.659 236.917 -375.746 -56.987 -375.746 -174.987 GPRESSURE: 45032000 -254.339 -93.5782 -84.2916 141.988 70.7005 -406.911 -17.8579 -359.097 -18.7179 PRESSAVG: 45032000 -1.85856 10.5744 -1.861 10.5744 -43.6146 3.62208 -1.861 3.62208 26.6576 GPRESSAVG: 45032000 -1.90034 12.982 -3.08752 8.09454 -44.1614 3.69314 -5.54814 2.8995 26.093 TIMING: 45032000 CPU: 58849.8, 0.00925172/step Wall: 58849.8, 0.00925172/step, 12.7674 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45032000 1898.2814 10458.6122 6824.5926 89.8272 -80991.6341 420.6409 0.0000 0.0000 24408.8207 -36890.8591 310.1905 -61299.6798 -36716.2537 311.1807 -116.5965 -67.4522 350435.2996 -6.2718 -6.6562 PRESSURE: 45032500 778.353 -217.111 -336.981 -217.111 147.174 308.512 -336.981 308.512 -235.924 GPRESSURE: 45032500 835.791 -185.987 -252.863 -171.308 94.1953 428.95 -236.012 212.662 -155.417 PRESSAVG: 45032500 13.3586 -36.8187 3.14501 -36.8187 -60.6839 -13.9785 3.14501 -13.9785 -0.00104609 GPRESSAVG: 45032500 13.9978 -37.1419 3.59841 -33.2878 -60.9237 -12.5253 6.27871 -12.7539 1.14475 TIMING: 45032500 CPU: 58854.4, 0.00928383/step Wall: 58854.4, 0.00928383/step, 12.8104 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45032500 1898.2570 10460.7781 6852.1325 90.7379 -81480.9826 803.9666 0.0000 0.0000 24539.7849 -36835.3256 311.8548 -61375.1105 -36658.1670 310.1193 229.8677 258.1895 349838.3607 -15.7755 -15.2604 LDB: ============= START OF LOAD BALANCING ============== 58860.6 LDB: ============== END OF LOAD BALANCING =============== 58860.6 LDB: =============== DONE WITH MIGRATION ================ 58860.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58861 LDB: Largest compute 3083 load 0.042487 is 12.9% of average load 0.328991 LDB: Average compute 0.011252 is 3.4% of average load 0.328991 LDB: TIME 58861 LOAD: AVG 0.328991 MAX 0.360542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58861 LOAD: AVG 0.328991 MAX 0.360542 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58861 LOAD: AVG 0.328991 MAX 0.346727 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58861 LDB: =============== DONE WITH MIGRATION ================ 58861 Info: useSync: 1 useProxySync: 0 PRESSURE: 45033000 -627.523 -226.573 182.242 -226.573 36.6283 -86.0744 182.242 -86.0744 -265.517 GPRESSURE: 45033000 -307.108 -105.892 160.496 -216.804 -166.282 -87.9985 129.503 -186.919 -296.011 PRESSAVG: 45033000 -26.5646 -30.2123 25.8618 -30.2123 28.25 -6.09934 25.8618 -6.09934 4.81795 GPRESSAVG: 45033000 -25.4644 -28.3922 24.8561 -34.5015 28.5334 -8.16244 25.2948 -5.97443 4.29017 TIMING: 45033000 CPU: 58859.1, 0.00932173/step Wall: 58859.1, 0.00932173/step, 12.8614 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45033000 1855.7043 10569.1762 6899.8532 97.1912 -81235.3349 605.9670 0.0000 0.0000 24498.5726 -36708.8705 311.3310 -61207.4431 -36533.0595 311.5804 -285.4705 -256.4671 349380.2448 2.1678 2.4530 PRESSURE: 45033500 -225.428 -13.7765 280.785 -13.7765 -43.5691 21.8156 280.785 21.8156 -167.952 GPRESSURE: 45033500 -262.883 -102.998 357.173 -72.067 -39.8747 -52.2069 266.514 -12.3906 -12.3275 PRESSAVG: 45033500 46.448 -53.8063 38.5276 -53.8063 27.816 -6.16716 38.5276 -6.16716 -4.36046 GPRESSAVG: 45033500 45.1412 -55.7394 40.093 -51.7966 30.5676 -5.32976 39.0108 -5.97928 -4.24266 TIMING: 45033500 CPU: 58863.7, 0.00926917/step Wall: 58863.7, 0.00926917/step, 12.7876 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45033500 1977.5341 10485.7768 6881.4104 88.8408 -81244.2568 606.4792 0.0000 0.0000 24327.1206 -36877.0949 309.1522 -61204.2155 -36704.8879 311.5572 -145.6497 -105.0283 349596.3891 23.3012 23.8221 PRESSURE: 45034000 -307.991 -48.3441 562.368 -48.3441 -357.781 135.503 562.368 135.503 -311.535 GPRESSURE: 45034000 -309.95 34.2259 348.965 125.604 -315.972 136.883 603.227 -71.6779 -221.031 PRESSAVG: 45034000 -11.6264 -2.90856 2.0318 -2.90856 -42.4903 -5.62984 2.0318 -5.62984 4.23559 GPRESSAVG: 45034000 -10.4828 -4.7855 0.416627 -1.96039 -44.8372 -4.78204 1.53706 -5.58899 4.76111 TIMING: 45034000 CPU: 58868.3, 0.00926057/step Wall: 58868.3, 0.00926057/step, 12.7744 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45034000 1880.6689 10437.9603 6891.3015 87.6144 -81289.7117 377.6346 0.0000 0.0000 24567.1058 -37047.4263 312.2020 -61614.5321 -36870.2637 311.3275 -325.7691 -282.3176 350241.6713 -16.6270 -16.8530 PRESSURE: 45034500 -236.778 -295.231 -106.28 -295.231 -521.381 234.831 -106.28 234.831 -402.503 GPRESSURE: 45034500 -193.616 -177.358 41.5809 -114.682 -509.219 174.341 -92.4486 38.046 -377.153 PRESSAVG: 45034500 44.8174 1.44516 -2.02872 1.44516 -45.7581 -22.9691 -2.02872 -22.9691 40.6913 GPRESSAVG: 45034500 44.9582 0.887231 0.524764 2.44266 -44.9027 -25.6965 -3.82119 -24.496 40.1478 TIMING: 45034500 CPU: 58873, 0.00924773/step Wall: 58873, 0.00924773/step, 12.7554 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45034500 1882.5793 10448.9069 6932.4200 86.5141 -81377.2918 456.0201 0.0000 0.0000 24507.6363 -37063.2150 311.4462 -61570.8513 -36888.0386 310.5346 -386.8874 -359.9960 349738.3345 13.2502 13.4011 LDB: ============= START OF LOAD BALANCING ============== 58875.4 LDB: ============== END OF LOAD BALANCING =============== 58875.4 LDB: =============== DONE WITH MIGRATION ================ 58875.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58875.8 LDB: Largest compute 3083 load 0.045338 is 13.8% of average load 0.329321 LDB: Average compute 0.011245 is 3.4% of average load 0.329321 LDB: TIME 58875.8 LOAD: AVG 0.329321 MAX 0.358003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58875.8 LOAD: AVG 0.329321 MAX 0.358003 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58875.8 LOAD: AVG 0.329321 MAX 0.346731 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58875.8 LDB: =============== DONE WITH MIGRATION ================ 58875.8 Info: useSync: 1 useProxySync: 0 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 -527.957 -98.9709 -20.5357 -98.9709 60.7078 -20.5607 -20.5357 -20.5607 277.018 GPRESSURE: 45035000 -567.774 -70.4464 -77.3919 -278.305 80.4677 99.3579 22.6837 -15.6738 388.941 PRESSAVG: 45035000 26.7108 -65.9183 -20.7012 -65.9183 -46.6829 -0.138302 -20.7012 -0.138302 -4.21355 GPRESSAVG: 45035000 23.863 -64.3361 -21.5828 -66.5092 -45.9033 0.909127 -20.2186 1.08783 -3.04483 TIMING: 45035000 CPU: 58877.6, 0.0093365/step Wall: 58877.6, 0.0093365/step, 12.8766 hours remaining, 3914.058594 MB of memory 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 1921.6693 10451.1594 6904.0761 91.5661 -81544.9092 722.9559 0.0000 0.0000 24468.0566 -36985.4260 310.9432 -61453.4826 -36814.0549 311.3704 -63.4102 -32.7882 348511.2257 -8.0619 -8.3617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45035000 PRESSURE: 45035500 285.534 290.218 -87.3637 290.218 284.197 451.209 -87.3637 451.209 15.0641 GPRESSURE: 45035500 284.713 241.664 -278.61 333.04 344.272 430.877 -101.563 405.207 -9.2438 PRESSAVG: 45035500 26.4049 6.99084 20.6988 6.99084 -15.6117 -8.00497 20.6988 -8.00497 -12.5216 GPRESSAVG: 45035500 25.3822 5.79748 20.8889 6.04167 -14.5046 -7.53254 20.4759 -8.06722 -12.8568 TIMING: 45035500 CPU: 58882.3, 0.00928916/step Wall: 58882.3, 0.00928916/step, 12.81 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45035500 1867.8204 10350.2680 6844.4825 79.4154 -81599.5432 612.4718 0.0000 0.0000 24358.5123 -37486.5727 309.5511 -61845.0850 -37303.6330 309.3573 194.9318 206.5806 348435.0507 -0.5761 -0.6597 PRESSURE: 45036000 458.988 168.876 162.518 168.876 538.039 -53.5483 162.518 -53.5483 322.398 GPRESSURE: 45036000 428.419 61.5566 78.4348 235.008 593.232 -80.9011 237.867 -6.33125 383.857 PRESSAVG: 45036000 5.95057 16.0596 14.6298 16.0596 -10.5513 33.6846 14.6298 33.6846 -1.41669 GPRESSAVG: 45036000 7.57115 16.8277 14.8173 16.6101 -9.12122 34.6485 15.3883 35.4696 0.283143 TIMING: 45036000 CPU: 58886.9, 0.00927649/step Wall: 58886.9, 0.00927649/step, 12.7912 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45036000 1928.6694 10473.2963 6836.7302 87.4150 -81666.5598 736.4991 0.0000 0.0000 24301.7622 -37302.1875 308.8300 -61603.9498 -37121.5283 307.7752 439.8086 468.5027 348963.5138 -2.0058 -0.4223 LDB: ============= START OF LOAD BALANCING ============== 58890.3 LDB: ============== END OF LOAD BALANCING =============== 58890.3 LDB: =============== DONE WITH MIGRATION ================ 58890.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58890.7 LDB: Largest compute 732 load 0.043957 is 13.4% of average load 0.328531 LDB: Average compute 0.011233 is 3.4% of average load 0.328531 LDB: TIME 58890.7 LOAD: AVG 0.328531 MAX 0.350514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58890.7 LOAD: AVG 0.328531 MAX 0.350514 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58890.7 LOAD: AVG 0.328531 MAX 0.346243 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58890.7 LDB: =============== DONE WITH MIGRATION ================ 58890.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45036500 319.305 42.1594 31.2365 42.1594 -451.472 186.466 31.2365 186.466 -250.751 GPRESSURE: 45036500 291.116 77.0502 -119.422 89.0399 -370.813 232.488 -36.4857 201.357 -195.28 PRESSAVG: 45036500 3.46527 -15.0447 27.0468 -15.0447 -53.0265 40.3931 27.0468 40.3931 -20.0872 GPRESSAVG: 45036500 2.21545 -13.9762 26.157 -14.2861 -50.6388 38.7438 27.289 41.6873 -20.8157 TIMING: 45036500 CPU: 58891.5, 0.00928186/step Wall: 58891.5, 0.00928186/step, 12.7974 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45036500 1930.0004 10465.9309 6923.9675 94.7986 -81487.6784 713.2400 0.0000 0.0000 24237.0491 -37122.6918 308.0076 -61359.7409 -36960.7519 309.7990 -127.6395 -91.6589 350394.8172 -23.2162 -23.0797 PRESSURE: 45037000 -411.296 145.76 168.971 145.76 -291.342 -174.706 168.971 -174.706 -266.707 GPRESSURE: 45037000 -242.987 141.474 281.313 138.495 -366.544 -65.5745 160.238 -290.763 -288.632 PRESSAVG: 45037000 22.2244 13.7141 20.2568 13.7141 -43.4908 35.6693 20.2568 35.6693 -7.26327 GPRESSAVG: 45037000 24.0389 15.3869 21.6753 11.479 -41.1017 35.7239 16.099 35.4872 -6.33186 TIMING: 45037000 CPU: 58896.2, 0.00928109/step Wall: 58896.2, 0.00928109/step, 12.795 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45037000 1883.1867 10509.0579 6923.1216 88.2071 -81331.7826 461.9085 0.0000 0.0000 24215.1732 -37251.1277 307.7296 -61466.3009 -37084.8998 309.1008 -323.1150 -299.3874 350684.1169 -9.5099 -7.7982 PRESSURE: 45037500 -69.9273 -233.196 186.222 -233.196 123.605 13.8502 186.222 13.8502 -506.466 GPRESSURE: 45037500 -151.231 -300.736 106.143 -138.127 178.759 -51.0444 86.0539 102.726 -475.906 PRESSAVG: 45037500 -38.1337 -0.30112 17.6664 -0.30112 -44.0766 43.3221 17.6664 43.3221 9.25386 GPRESSAVG: 45037500 -37.2569 0.30505 17.0423 -2.61575 -43.2392 43.7206 17.357 41.1737 8.62559 TIMING: 45037500 CPU: 58900.8, 0.0093187/step Wall: 58900.8, 0.00931871/step, 12.8456 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45037500 1932.3274 10470.0170 6897.0817 90.8977 -81726.1146 708.5076 0.0000 0.0000 24471.3304 -37155.9528 310.9849 -61627.2831 -36980.7581 309.5684 -150.9296 -149.4590 349566.6539 -24.3188 -23.9569 LDB: ============= START OF LOAD BALANCING ============== 58905.2 LDB: ============== END OF LOAD BALANCING =============== 58905.2 LDB: =============== DONE WITH MIGRATION ================ 58905.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58905.5 LDB: Largest compute 454 load 0.045919 is 13.9% of average load 0.329791 LDB: Average compute 0.011255 is 3.4% of average load 0.329791 LDB: TIME 58905.5 LOAD: AVG 0.329791 MAX 0.351142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58905.6 LOAD: AVG 0.329791 MAX 0.351142 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58905.6 LOAD: AVG 0.329791 MAX 0.347524 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58905.6 LDB: =============== DONE WITH MIGRATION ================ 58905.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45038000 -136.778 361.448 245.841 361.448 -600.082 -82.6395 245.841 -82.6395 -100.573 GPRESSURE: 45038000 -232.066 345.878 228.926 409.036 -533.327 -72.6088 357.569 97.5468 -24.7719 PRESSAVG: 45038000 7.5563 47.4955 48.1735 47.4955 39.2591 -53.225 48.1735 -53.225 -42.3434 GPRESSAVG: 45038000 7.22736 45.3187 47.0722 48.0964 38.2325 -53.5733 48.8708 -54.3906 -41.6585 TIMING: 45038000 CPU: 58905.5, 0.00932609/step Wall: 58905.5, 0.00932609/step, 12.8545 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45038000 1888.1322 10459.6588 6931.1925 83.2015 -81545.0577 552.9469 0.0000 0.0000 24357.1489 -37272.7769 309.5338 -61629.9257 -37094.3472 310.1508 -279.1443 -263.3884 350455.4190 1.4906 1.2671 PRESSURE: 45038500 10.6013 93.9374 -152.412 93.9374 -575.244 95.715 -152.412 95.715 -152.567 GPRESSURE: 45038500 -45.7586 148.776 -70.7563 181.304 -582.86 197.635 -104.262 90.5512 -117.354 PRESSAVG: 45038500 -27.8035 75.8296 -31.422 75.8296 -11.0881 27.933 -31.422 27.933 -15.3903 GPRESSAVG: 45038500 -28.2233 75.3375 -30.5342 74.7913 -9.36296 25.9503 -30.2907 28.0441 -14.7733 TIMING: 45038500 CPU: 58910.2, 0.00930608/step Wall: 58910.2, 0.00930608/step, 12.8256 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45038500 1960.5699 10463.0627 6917.4420 104.8115 -81556.1470 547.0402 0.0000 0.0000 24440.4906 -37122.7302 310.5929 -61563.2207 -36947.8246 310.5512 -239.0699 -248.6575 350443.7395 -18.0940 -17.4532 PRESSURE: 45039000 -748.891 -76.21 22.7418 -76.21 -142.309 -17.7312 22.7418 -17.7312 62.295 GPRESSURE: 45039000 -762.761 -29.7463 164.768 -55.9667 -53.6658 77.1316 -84.9263 -17.4056 155.108 PRESSAVG: 45039000 -46.6222 -6.39373 -49.4843 -6.39373 27.5366 14.2319 -49.4843 14.2319 -32.266 GPRESSAVG: 45039000 -47.9941 -6.35869 -49.2841 -6.16828 28.085 13.7518 -51.6949 14.7505 -30.7677 TIMING: 45039000 CPU: 58914.8, 0.0092721/step Wall: 58914.8, 0.0092721/step, 12.7775 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45039000 1949.8548 10556.4780 6897.4440 88.5658 -81356.1134 506.4498 0.0000 0.0000 24430.0016 -36927.3196 310.4596 -61357.3212 -36752.9924 310.9146 -276.3019 -220.4397 350333.1292 -17.1172 -16.8922 LDB: ============= START OF LOAD BALANCING ============== 58920 LDB: ============== END OF LOAD BALANCING =============== 58920 LDB: =============== DONE WITH MIGRATION ================ 58920 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58920.4 LDB: Largest compute 732 load 0.043144 is 13.1% of average load 0.328945 LDB: Average compute 0.011245 is 3.4% of average load 0.328945 LDB: TIME 58920.4 LOAD: AVG 0.328945 MAX 0.357385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58920.4 LOAD: AVG 0.328945 MAX 0.357385 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58920.4 LOAD: AVG 0.328945 MAX 0.3452 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58920.4 LDB: =============== DONE WITH MIGRATION ================ 58920.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45039500 26.1181 166.571 -509.594 166.571 176.468 122.505 -509.594 122.505 167.193 GPRESSURE: 45039500 -127.548 -109.279 -526.216 161.149 347.706 -60.8425 -448.368 157.253 170.572 PRESSAVG: 45039500 -49.1117 -14.2702 -9.39895 -14.2702 38.5932 16.5072 -9.39895 16.5072 23.4579 GPRESSAVG: 45039500 -49.3931 -13.3546 -8.16728 -13.364 37.3152 16.2757 -6.89767 18.6714 21.7418 TIMING: 45039500 CPU: 58919.4, 0.00928947/step Wall: 58919.4, 0.00928947/step, 12.8001 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45039500 1900.1218 10439.4287 6894.1166 95.1709 -81609.3772 625.1601 0.0000 0.0000 24522.0927 -37133.2863 311.6299 -61655.3790 -36948.5004 309.5487 123.2597 130.2435 348978.7437 4.3131 3.2213 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 512.169 346.58 -65.4091 346.58 225.753 174.49 -65.4091 174.49 547.605 GPRESSURE: 45040000 510.137 327.047 -172.418 103.838 263.169 123.452 -91.2223 171.407 584.289 PRESSAVG: 45040000 -17.3508 17.6514 -32.2554 17.6514 87.0002 -34.8569 -32.2554 -34.8569 19.8186 GPRESSAVG: 45040000 -19.3109 19.045 -30.5221 17.5517 86.8489 -32.8748 -34.5242 -33.6559 20.8035 TIMING: 45040000 CPU: 58924.1, 0.00926774/step Wall: 58924.1, 0.00926774/step, 12.7689 hours remaining, 3914.058594 MB of memory 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 1902.2216 10526.4112 6836.5004 94.5734 -81704.9628 821.5951 0.0000 0.0000 24282.2113 -37241.4497 308.5815 -61523.6611 -37074.6432 309.6480 428.5092 452.5314 349265.4107 29.8227 29.4472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45040000 PRESSURE: 45040500 291.082 -253.734 -107.816 -253.734 212.886 23.8147 -107.816 23.8147 611.148 GPRESSURE: 45040500 312.09 -183.034 -188.477 -286.206 274.102 86.5951 28.1959 -221.694 545.078 PRESSAVG: 45040500 -4.53165 -19.3804 -43.755 -19.3804 -25.3095 12.7492 -43.755 12.7492 15.5015 GPRESSAVG: 45040500 -3.58506 -17.8934 -44.0976 -20.3238 -23.965 12.819 -44.8162 10.988 17.0563 TIMING: 45040500 CPU: 58928.7, 0.0093369/step Wall: 58928.7, 0.0093369/step, 12.8629 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45040500 1840.0416 10344.6584 6837.9210 97.5634 -81386.5874 585.7929 0.0000 0.0000 24336.7984 -37343.8117 309.2752 -61680.6100 -37159.6146 308.7666 371.7051 377.0902 350480.2634 -4.7799 -3.4979 LDB: ============= START OF LOAD BALANCING ============== 58934.9 LDB: ============== END OF LOAD BALANCING =============== 58934.9 LDB: =============== DONE WITH MIGRATION ================ 58934.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58935.3 LDB: Largest compute 732 load 0.042163 is 12.8% of average load 0.329809 LDB: Average compute 0.011277 is 3.4% of average load 0.329809 LDB: TIME 58935.3 LOAD: AVG 0.329809 MAX 0.36403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58935.3 LOAD: AVG 0.329809 MAX 0.36403 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58935.3 LOAD: AVG 0.329809 MAX 0.347691 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58935.3 LDB: =============== DONE WITH MIGRATION ================ 58935.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45041000 157.944 18.7759 95.916 18.7759 35.8514 172.991 95.916 172.991 -707.129 GPRESSURE: 45041000 29.7317 27.431 35.7134 -228.696 140.539 129.963 38.1755 116.625 -591.437 PRESSAVG: 45041000 10.1581 -7.10803 -0.84736 -7.10803 16.183 16.3831 -0.84736 16.3831 -2.54242 GPRESSAVG: 45041000 10.1147 -7.48427 -0.466187 -6.76053 16.764 16.9073 -1.82665 19.3593 -1.42644 TIMING: 45041000 CPU: 58933.4, 0.00938168/step Wall: 58933.4, 0.00938168/step, 12.9233 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45041000 1868.3548 10463.3091 6913.7918 90.1480 -81417.8138 700.5896 0.0000 0.0000 24404.7120 -36976.9086 310.1383 -61381.6205 -36798.1644 309.4530 -171.1115 -140.3887 348960.1125 7.9329 8.4841 PRESSURE: 45041500 -239.283 56.2091 45.0532 56.2091 139.2 -55.8866 45.0532 -55.8866 -74.6665 GPRESSURE: 45041500 -280.457 123.009 -65.0731 59.6123 154.909 41.7329 -49.6241 -148.843 15.6653 PRESSAVG: 45041500 -8.71383 11.988 49.1479 11.988 88.1991 -21.0217 49.1479 -21.0217 -11.3888 GPRESSAVG: 45041500 -7.35441 12.795 48.3514 13.1624 87.8244 -19.5123 51.1271 -22.1749 -11.4755 TIMING: 45041500 CPU: 58938.1, 0.00932269/step Wall: 58938.1, 0.00932269/step, 12.8407 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45041500 1951.0197 10491.4146 6953.7154 95.9362 -80998.2400 481.1430 0.0000 0.0000 24156.2599 -36868.7513 306.9809 -61025.0111 -36692.9208 310.6208 -58.2496 -36.6277 349493.8047 22.6988 22.9982 PRESSURE: 45042000 -464.104 -412.568 -395.241 -412.568 262.267 100.986 -395.241 100.986 -454.508 GPRESSURE: 45042000 -379.243 -276.113 -358.862 -373.288 228.497 132.406 -299.563 204.242 -439.344 PRESSAVG: 45042000 -39.846 0.689913 -0.434525 0.689913 90.2385 15.81 -0.434525 15.81 11.2898 GPRESSAVG: 45042000 -40.1986 -1.98086 -1.27466 1.19411 90.2218 15.484 -1.24145 16.7621 11.0479 TIMING: 45042000 CPU: 58942.8, 0.00937093/step Wall: 58942.8, 0.00937094/step, 12.9059 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45042000 1894.3202 10497.7016 6813.1849 81.3426 -81196.1326 492.4216 0.0000 0.0000 24582.6289 -36834.5328 312.3992 -61417.1616 -36656.6267 310.9521 -218.7816 -196.6964 350129.9130 20.5608 20.3570 PRESSURE: 45042500 -446.083 -176.034 -79.8296 -176.034 -329.474 -5.35914 -79.8296 -5.35914 109.1 GPRESSURE: 45042500 -302.677 -261.373 -21.0217 -244.121 -447.975 -142.643 -142.654 18.1475 97.8671 PRESSAVG: 45042500 -60.3668 22.2891 46.6946 22.2891 73.4951 -6.81266 46.6946 -6.81266 -8.71353 GPRESSAVG: 45042500 -61.1473 22.7604 44.2954 20.8949 73.5363 -7.25252 47.1703 -6.49154 -6.909 TIMING: 45042500 CPU: 58947.4, 0.00932821/step Wall: 58947.4, 0.00932821/step, 12.8457 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45042500 1927.7382 10411.3667 6897.8639 95.0451 -81455.5760 702.8028 0.0000 0.0000 24579.2743 -36841.4850 312.3566 -61420.7593 -36662.2422 311.2087 -222.1522 -217.5952 350478.5561 1.4716 1.8266 LDB: ============= START OF LOAD BALANCING ============== 58949.9 LDB: ============== END OF LOAD BALANCING =============== 58949.9 LDB: =============== DONE WITH MIGRATION ================ 58949.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58950.3 LDB: Largest compute 454 load 0.042267 is 12.9% of average load 0.328517 LDB: Average compute 0.011210 is 3.4% of average load 0.328517 LDB: TIME 58950.3 LOAD: AVG 0.328517 MAX 0.359927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58950.3 LOAD: AVG 0.328517 MAX 0.359927 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58950.3 LOAD: AVG 0.328517 MAX 0.346313 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58950.3 LDB: =============== DONE WITH MIGRATION ================ 58950.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45043000 -625.787 48.0046 -161.382 48.0046 47.0802 -169.124 -161.382 -169.124 7.3181 GPRESSURE: 45043000 -623.533 42.3843 -172.169 24.3283 63.6275 -235.409 -94.6672 -230.032 79.2882 PRESSAVG: 45043000 34.1605 -2.76177 -1.72074 -2.76177 -6.35178 34.6877 -1.72074 34.6877 -10.097 GPRESSAVG: 45043000 33.5998 -1.43667 -1.6387 -0.336354 -5.77796 36.7158 -1.51351 32.9995 -8.67309 TIMING: 45043000 CPU: 58952.1, 0.00926803/step Wall: 58952.1, 0.00926803/step, 12.7616 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45043000 1862.2630 10440.6995 6888.1262 90.7740 -81231.8622 544.3715 0.0000 0.0000 24495.6964 -36909.9315 311.2945 -61405.6279 -36730.1061 312.0468 -190.4630 -160.2058 351411.5253 5.9039 6.3829 PRESSURE: 45043500 388.138 200.595 8.28081 200.595 10.6437 422.275 8.28081 422.275 312.902 GPRESSURE: 45043500 390.064 288.279 114.161 -4.75963 149.712 383.865 -167.9 394.423 282.654 PRESSAVG: 45043500 -13.192 -27.5832 -35.8804 -27.5832 48.5934 -18.3071 -35.8804 -18.3071 3.00176 GPRESSAVG: 45043500 -12.8223 -27.5834 -35.7886 -28.4353 48.8124 -18.0147 -35.063 -18.9177 2.71917 TIMING: 45043500 CPU: 58956.7, 0.0093237/step Wall: 58956.7, 0.0093237/step, 12.8369 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45043500 1891.4966 10388.2110 6890.3956 94.8845 -81195.4332 567.3312 0.0000 0.0000 24469.3573 -36893.7571 310.9598 -61363.1143 -36713.9747 309.6341 237.2277 274.1433 350238.9184 12.8010 12.9031 PRESSURE: 45044000 -526.022 -28.5711 -416.686 -28.5711 -269.538 -251.708 -416.686 -251.708 210.565 GPRESSURE: 45044000 -469.16 -77.389 -415.035 99.8286 -170.299 -165.069 -457.776 -286.492 62.1651 PRESSAVG: 45044000 -32.6351 61.1253 40.2021 61.1253 6.46744 11.2579 40.2021 11.2579 3.32496 GPRESSAVG: 45044000 -31.4057 60.9441 39.8973 62.4153 5.85895 11.9535 38.574 10.2295 3.17298 TIMING: 45044000 CPU: 58961.4, 0.00927308/step Wall: 58961.4, 0.00927308/step, 12.7659 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45044000 1915.3549 10385.6236 6842.4959 89.2947 -81076.2617 371.6718 0.0000 0.0000 24442.7574 -37029.0633 310.6217 -61471.8208 -36851.2807 309.5182 -194.9982 -192.4314 349957.2306 -7.6142 -7.4579 LDB: ============= START OF LOAD BALANCING ============== 58964.8 LDB: ============== END OF LOAD BALANCING =============== 58964.8 LDB: =============== DONE WITH MIGRATION ================ 58964.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58965.1 LDB: Largest compute 454 load 0.042515 is 12.9% of average load 0.328595 LDB: Average compute 0.011217 is 3.4% of average load 0.328595 LDB: TIME 58965.1 LOAD: AVG 0.328595 MAX 0.352829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58965.1 LOAD: AVG 0.328595 MAX 0.352829 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58965.1 LOAD: AVG 0.328595 MAX 0.346333 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58965.1 LDB: =============== DONE WITH MIGRATION ================ 58965.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45044500 -195.822 759.118 2.76463 759.118 245.742 15.6343 2.76463 15.6343 -237.722 GPRESSURE: 45044500 -164.658 495.948 70.0369 592.782 243.352 178.173 1.7855 258.204 -221.12 PRESSAVG: 45044500 -8.17858 31.2333 -40.3338 31.2333 -0.218363 25.5291 -40.3338 25.5291 -5.48011 GPRESSAVG: 45044500 -7.768 28.5918 -39.8072 33.2477 -1.23206 26.7472 -39.2945 26.8785 -5.29338 TIMING: 45044500 CPU: 58966, 0.0092635/step Wall: 58966, 0.0092635/step, 12.7515 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45044500 1928.7226 10454.1780 6864.5791 99.5117 -81033.0986 463.2741 0.0000 0.0000 24417.4064 -36805.4266 310.2996 -61222.8330 -36626.3290 309.6745 -62.6008 -47.4753 351858.0912 -4.6257 -4.7645 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 -466.467 -23.5148 115.59 -23.5148 -377.823 160.158 115.59 160.158 -251.785 GPRESSURE: 45045000 -413.893 77.8313 -5.04743 -175.219 -359.465 263.035 189.235 15.2114 -250.917 PRESSAVG: 45045000 -15.8862 36.4475 -13.1073 36.4475 28.6341 -19.1575 -13.1073 -19.1575 -18.3083 GPRESSAVG: 45045000 -13.8413 36.5371 -14.3491 37.7165 29.3881 -21.1835 -13.4096 -20.7679 -20.0836 TIMING: 45045000 CPU: 58970.7, 0.00935183/step Wall: 58970.7, 0.00935183/step, 12.8717 hours remaining, 3914.058594 MB of memory 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 1905.4505 10499.0380 6874.7741 87.4628 -81232.4993 517.0700 0.0000 0.0000 24451.6406 -36897.0633 310.7346 -61348.7039 -36716.2366 310.5820 -365.3584 -341.4253 351658.4447 -1.8535 -1.5123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45045000 PRESSURE: 45045500 -109.054 167.334 92.4327 167.334 -206.096 -162.183 92.4327 -162.183 353.575 GPRESSURE: 45045500 -51.3144 179.37 84.5036 94.2958 -223.737 -50.7439 66.9145 -322.582 405.688 PRESSAVG: 45045500 -22.2896 -15.5498 -11.9881 -15.5498 13.1527 17.6227 -11.9881 17.6227 -17.4813 GPRESSAVG: 45045500 -23.4063 -15.9501 -11.5017 -15.7828 11.7386 17.8945 -13.2431 17.4783 -18.6129 TIMING: 45045500 CPU: 58975.3, 0.00931764/step Wall: 58975.3, 0.00931764/step, 12.8234 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45045500 1913.9048 10501.3788 6818.8759 76.8136 -81365.4332 490.0185 0.0000 0.0000 24692.3328 -36872.1088 313.7934 -61564.4416 -36693.4050 311.3298 12.8084 43.5455 349726.5286 -8.8727 -10.0935 LDB: ============= START OF LOAD BALANCING ============== 58979.7 LDB: ============== END OF LOAD BALANCING =============== 58979.7 LDB: =============== DONE WITH MIGRATION ================ 58979.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58980.1 LDB: Largest compute 732 load 0.045383 is 13.8% of average load 0.329185 LDB: Average compute 0.011224 is 3.4% of average load 0.329185 LDB: TIME 58980.1 LOAD: AVG 0.329185 MAX 0.359378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58980.1 LOAD: AVG 0.329185 MAX 0.359378 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58980.1 LOAD: AVG 0.329185 MAX 0.346824 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58980.1 LDB: =============== DONE WITH MIGRATION ================ 58980.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45046000 -385.371 161.046 79.9196 161.046 62.1736 95.3178 79.9196 95.3178 -413.595 GPRESSURE: 45046000 -250.981 217.601 19.4384 237.346 19.056 92.6755 205.263 74.7233 -493.162 PRESSAVG: 45046000 9.81341 -19.9725 -14.9678 -19.9725 -3.29061 7.78366 -14.9678 7.78366 -26.1673 GPRESSAVG: 45046000 11.9847 -21.8409 -15.6112 -19.4163 -3.17946 8.03267 -14.7975 7.11761 -25.9971 TIMING: 45046000 CPU: 58980, 0.00932622/step Wall: 58980, 0.00932622/step, 12.8339 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45046000 2022.0226 10383.4065 6860.4466 91.1627 -81091.4168 416.6687 0.0000 0.0000 24387.1743 -36930.5355 309.9154 -61317.7098 -36755.2883 311.5939 -245.5976 -241.6957 350715.8170 -6.5482 -5.7306 PRESSURE: 45046500 94.7379 -144.308 79.7156 -144.308 228.638 -228.289 79.7156 -228.289 16.1021 GPRESSURE: 45046500 171.105 -121.989 96.5504 23.2859 213.756 -245.954 15.1411 -205.051 94.9068 PRESSAVG: 45046500 57.1865 -10.2869 -2.98853 -10.2869 -45.4966 21.1951 -2.98853 21.1951 29.1324 GPRESSAVG: 45046500 59.5147 -9.09114 -3.37922 -8.39403 -46.501 22.325 -2.01349 20.3232 29.2531 TIMING: 45046500 CPU: 58984.6, 0.00928874/step Wall: 58984.6, 0.00928874/step, 12.7811 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45046500 1917.3041 10449.1524 6825.8410 88.3371 -81508.9796 637.1149 0.0000 0.0000 24489.1075 -37102.1227 311.2108 -61591.2301 -36923.2759 310.4878 113.1595 159.9226 350775.0966 13.6074 14.0889 PRESSURE: 45047000 -100.076 205.43 241.736 205.43 -23.138 -165.949 241.736 -165.949 263.705 GPRESSURE: 45047000 -8.21438 122.095 163.951 302.524 -53.3605 -162.686 58.6671 -161.03 308.538 PRESSAVG: 45047000 37.2876 13.8643 -5.13322 13.8643 -63.8236 -38.5007 -5.13322 -38.5007 -14.6325 GPRESSAVG: 45047000 35.8677 12.8239 -3.62716 13.8925 -63.9632 -39.0257 -5.41227 -37.6384 -13.6291 TIMING: 45047000 CPU: 58989.3, 0.00920477/step Wall: 58989.3, 0.00920477/step, 12.6642 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45047000 1978.2990 10518.4048 6918.6112 99.4933 -81159.2437 538.6742 0.0000 0.0000 24255.3548 -36850.4062 308.2402 -61105.7611 -36681.8111 309.8408 46.8303 82.3211 350405.1850 -13.7228 -13.9082 LDB: ============= START OF LOAD BALANCING ============== 58994.5 LDB: ============== END OF LOAD BALANCING =============== 58994.5 LDB: =============== DONE WITH MIGRATION ================ 58994.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58994.9 LDB: Largest compute 454 load 0.041533 is 12.7% of average load 0.328135 LDB: Average compute 0.011185 is 3.4% of average load 0.328135 LDB: TIME 58994.9 LOAD: AVG 0.328135 MAX 0.354126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 58994.9 LOAD: AVG 0.328135 MAX 0.354126 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 58994.9 LOAD: AVG 0.328135 MAX 0.345815 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 58994.9 LDB: =============== DONE WITH MIGRATION ================ 58994.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45047500 1104.26 21.927 -177.088 21.927 252.64 117.877 -177.088 117.877 155.93 GPRESSURE: 45047500 1205.13 -61.4397 -105.609 47.4098 296.913 16.5817 -195.283 155.016 52.6849 PRESSAVG: 45047500 97.8241 -9.62651 33.1146 -9.62651 -51.0926 24.2068 33.1146 24.2068 8.88654 GPRESSAVG: 45047500 98.3247 -8.1418 33.4266 -11.1524 -50.4652 23.8544 32.6132 24.0312 8.66799 TIMING: 45047500 CPU: 58993.9, 0.00928017/step Wall: 58993.9, 0.00928017/step, 12.7667 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45047500 1892.3411 10461.6053 6900.3144 94.3693 -81412.8214 666.1621 0.0000 0.0000 24394.6233 -37003.4059 310.0100 -61398.0292 -36830.6670 310.2121 504.2774 518.2436 350427.1708 18.5393 18.8425 PRESSURE: 45048000 104.657 497.539 -143.266 497.539 -148.21 267.401 -143.266 267.401 164.567 GPRESSURE: 45048000 97.153 696.198 -136.972 345.451 -172.827 342.289 -32.2104 291.863 297.399 PRESSAVG: 45048000 77.7377 21.7051 -25.7841 21.7051 -11.6161 53.5742 -25.7841 53.5742 -8.55729 GPRESSAVG: 45048000 78.72 20.2118 -26.1105 21.2706 -12.8719 52.9805 -24.0762 50.9905 -7.21301 TIMING: 45048000 CPU: 58998.5, 0.00928755/step Wall: 58998.5, 0.00928755/step, 12.7755 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45048000 1874.6790 10492.4117 6919.6317 99.4271 -81600.3890 589.1301 0.0000 0.0000 24252.9072 -37372.2022 308.2091 -61625.1094 -37197.9364 310.2622 40.3380 73.9083 349615.3209 19.1881 19.5450 PRESSURE: 45048500 151.022 110.605 180.224 110.605 397.829 147.297 180.224 147.297 -417.62 GPRESSURE: 45048500 195.155 48.1417 125.579 119.525 473.893 54.5153 155.676 67.9329 -472.281 PRESSAVG: 45048500 35.7845 8.52138 -28.1392 8.52138 19.8818 33.8129 -28.1392 33.8129 10.5338 GPRESSAVG: 45048500 36.9686 9.39711 -30.0863 8.09029 20.8713 34.3097 -27.7439 34.1646 10.0049 TIMING: 45048500 CPU: 59003.2, 0.00923819/step Wall: 59003.2, 0.00923819/step, 12.7064 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45048500 1918.8143 10540.0943 6899.1626 94.8538 -81416.3557 516.3373 0.0000 0.0000 24439.0174 -37008.0761 310.5742 -61447.0934 -36841.0300 309.5244 43.7436 65.5891 349992.7821 22.0667 22.6149 LDB: ============= START OF LOAD BALANCING ============== 59009.3 LDB: ============== END OF LOAD BALANCING =============== 59009.3 LDB: =============== DONE WITH MIGRATION ================ 59009.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59009.7 LDB: Largest compute 732 load 0.042857 is 13.0% of average load 0.329482 LDB: Average compute 0.011233 is 3.4% of average load 0.329482 LDB: TIME 59009.7 LOAD: AVG 0.329482 MAX 0.356307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59009.7 LOAD: AVG 0.329482 MAX 0.356307 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59009.7 LOAD: AVG 0.329482 MAX 0.346518 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59009.7 LDB: =============== DONE WITH MIGRATION ================ 59009.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45049000 -61.3543 -281.013 180.589 -281.013 -370.487 140.15 180.589 140.15 38.3357 GPRESSURE: 45049000 -97.0993 -345.876 126.744 -179.762 -281.052 142.819 244.8 -15.3376 57.9221 PRESSAVG: 45049000 22.9529 25.2298 -14.7219 25.2298 13.8596 15.6327 -14.7219 15.6327 17.4746 GPRESSAVG: 45049000 22.9503 24.9652 -14.7927 23.2219 14.3876 16.4891 -13.8977 13.9986 17.1853 TIMING: 45049000 CPU: 59007.8, 0.00933616/step Wall: 59007.8, 0.00933616/step, 12.8398 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45049000 1935.5536 10463.2076 6864.0113 94.4849 -81519.3592 558.9751 0.0000 0.0000 24084.3441 -37518.7826 306.0670 -61603.1268 -37339.9512 309.6638 -131.1686 -106.7431 349633.0808 18.0957 18.1744 PRESSURE: 45049500 -119.034 182.917 -113.359 182.917 -127.19 -188.719 -113.359 -188.719 -378.894 GPRESSURE: 45049500 -231.567 250.103 -57.1712 151.089 -199.859 15.2856 -15.3904 -439.813 -119.176 PRESSAVG: 45049500 -17.9581 6.23586 96.1437 6.23586 35.6212 13.5702 96.1437 13.5702 -2.64089 GPRESSAVG: 45049500 -18.0579 4.93793 96.6522 8.1223 36.3366 14.4452 96.0425 14.2818 -2.68886 TIMING: 45049500 CPU: 59012.5, 0.00927651/step Wall: 59012.5, 0.00927651/step, 12.7565 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45049500 1959.4200 10472.8411 6871.8730 89.8828 -81799.3315 709.2868 0.0000 0.0000 24502.0223 -37194.0055 311.3749 -61696.0278 -37019.0286 308.8178 -208.3726 -183.5341 349794.9107 5.0074 5.1966 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 92.3946 -107.178 172.932 -107.178 138.232 -501.798 172.932 -501.798 164.258 GPRESSURE: 45050000 119.608 -148.284 48.9814 31.2962 196.915 -440.654 -1.95934 -471.498 177.096 PRESSAVG: 45050000 31.584 42.8254 3.66096 42.8254 -66.3938 -12.7816 3.66096 -12.7816 -20.658 GPRESSAVG: 45050000 32.7226 43.8002 4.81412 44.451 -66.6979 -11.9891 2.86292 -13.1014 -21.4791 TIMING: 45050000 CPU: 59017.1, 0.00928653/step Wall: 59017.1, 0.00928653/step, 12.769 hours remaining, 3914.058594 MB of memory 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 1884.9110 10550.2322 6853.2778 95.6141 -81594.9951 699.3950 0.0000 0.0000 24389.1346 -37122.4304 309.9403 -61511.5649 -36945.7714 309.4794 131.6280 164.5395 350066.4855 -18.4893 -18.4848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45050000 PRESSURE: 45050500 -118.78 13.1214 192.311 13.1214 -211.748 1.55477 192.311 1.55477 -115.327 GPRESSURE: 45050500 -30.3594 -60.6883 161.775 -69.3909 -178.126 -45.6178 250.339 5.53838 -87.7132 PRESSAVG: 45050500 86.0462 54.3737 -40.1808 54.3737 -20.4732 19.1984 -40.1808 19.1984 36.7995 GPRESSAVG: 45050500 85.4058 55.2535 -42.1311 51.3306 -20.0542 17.3181 -41.8731 18.5937 35.4629 TIMING: 45050500 CPU: 59021.7, 0.00927494/step Wall: 59021.7, 0.00927494/step, 12.7518 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45050500 1907.9424 10382.8372 6890.9679 92.4178 -81447.5007 594.4510 0.0000 0.0000 24418.4237 -37160.4607 310.3125 -61578.8844 -36982.8569 310.0810 -148.6181 -98.7328 348352.7043 34.1242 33.6049 LDB: ============= START OF LOAD BALANCING ============== 59024.2 LDB: ============== END OF LOAD BALANCING =============== 59024.2 LDB: =============== DONE WITH MIGRATION ================ 59024.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59024.6 LDB: Largest compute 3083 load 0.045205 is 13.7% of average load 0.329733 LDB: Average compute 0.011258 is 3.4% of average load 0.329733 LDB: TIME 59024.6 LOAD: AVG 0.329733 MAX 0.363791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59024.6 LOAD: AVG 0.329733 MAX 0.363791 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59024.6 LOAD: AVG 0.329733 MAX 0.347341 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59024.6 LDB: =============== DONE WITH MIGRATION ================ 59024.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45051000 -331.614 124.419 -45.3549 124.419 -81.5943 -262.648 -45.3549 -262.648 -595.081 GPRESSURE: 45051000 -409.65 90.7142 -119.006 -41.4725 -46.5228 -307.831 100.662 -238.343 -465.495 PRESSAVG: 45051000 12.1731 1.77785 19.1909 1.77785 -26.1129 29.6741 19.1909 29.6741 -5.11779 GPRESSAVG: 45051000 12.9077 0.0396074 19.0818 1.54042 -26.2441 29.7012 21.9005 31.8736 -5.58183 TIMING: 45051000 CPU: 59026.4, 0.00934033/step Wall: 59026.4, 0.00934033/step, 12.8404 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45051000 1971.3020 10428.4905 6890.0417 91.9607 -81155.9857 334.6701 0.0000 0.0000 24406.2844 -37033.2363 310.1582 -61439.5207 -36867.0727 310.3283 -336.0964 -307.2227 349180.0879 -6.3526 -6.3061 PRESSURE: 45051500 -180.237 -166.495 528.876 -166.495 197.369 -205.242 528.876 -205.242 -69.5651 GPRESSURE: 45051500 -140.477 -14.4815 540.508 -92.1321 164.829 -167.902 392.601 -112.542 -100.859 PRESSAVG: 45051500 2.64876 30.2113 24.647 30.2113 -5.09187 6.46338 24.647 6.46338 1.37119 GPRESSAVG: 45051500 3.4108 30.9018 22.4579 32.3431 -5.39545 7.02044 23.4229 4.90818 2.93552 TIMING: 45051500 CPU: 59031.1, 0.00931813/step Wall: 59031.1, 0.00931813/step, 12.8085 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45051500 1821.7822 10512.3169 6866.6250 93.3934 -81280.8684 547.9085 0.0000 0.0000 24292.3317 -37146.5107 308.7101 -61438.8424 -36962.5928 310.7453 -17.4775 -25.5024 349724.0461 -0.3573 0.3170 PRESSURE: 45052000 -50.9162 -202.719 122.549 -202.719 -486.993 21.0771 122.549 21.0771 -719.171 GPRESSURE: 45052000 1.02576 -256.968 241.791 -167.368 -463.555 -0.786246 4.57766 -124.38 -776.058 PRESSAVG: 45052000 -21.1402 -58.0701 -5.09201 -58.0701 61.0053 20.8731 -5.09201 20.8731 34.5414 GPRESSAVG: 45052000 -21.6426 -58.7826 -4.59105 -56.4838 61.2464 21.6581 -4.74797 19.9942 32.4542 TIMING: 45052000 CPU: 59035.7, 0.00926475/step Wall: 59035.7, 0.00926475/step, 12.7339 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45052000 1901.4333 10451.9791 6854.5857 92.9440 -81109.8863 272.9999 0.0000 0.0000 24466.6857 -37069.2586 310.9258 -61535.9443 -36890.7196 310.5590 -419.0267 -412.8623 349899.3892 24.8021 24.0193 LDB: ============= START OF LOAD BALANCING ============== 59039.1 LDB: ============== END OF LOAD BALANCING =============== 59039.1 LDB: =============== DONE WITH MIGRATION ================ 59039.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59039.5 LDB: Largest compute 3084 load 0.046270 is 14.1% of average load 0.328950 LDB: Average compute 0.011217 is 3.4% of average load 0.328950 LDB: TIME 59039.5 LOAD: AVG 0.32895 MAX 0.357836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59039.5 LOAD: AVG 0.32895 MAX 0.357836 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59039.5 LOAD: AVG 0.32895 MAX 0.345826 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59039.5 LDB: =============== DONE WITH MIGRATION ================ 59039.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45052500 185.181 29.3992 -278.686 29.3992 140.044 -110.729 -278.686 -110.729 340.608 GPRESSURE: 45052500 88.1968 65.0353 -60.1655 204.642 449.208 -256.532 -146.875 -184.568 207.46 PRESSAVG: 45052500 1.88503 -15.0195 30.1034 -15.0195 -50.7423 7.23113 30.1034 7.23113 10.3557 GPRESSAVG: 45052500 0.938652 -14.473 29.7335 -13.9532 -49.9344 8.4436 30.8572 6.00657 9.67653 TIMING: 45052500 CPU: 59040.3, 0.00928655/step Wall: 59040.3, 0.00928655/step, 12.7626 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45052500 1855.8105 10479.0288 6840.0461 82.5536 -81294.9676 645.9469 0.0000 0.0000 24299.5353 -37092.0464 308.8017 -61391.5817 -36920.4877 309.8010 221.9444 248.2884 349671.5338 -12.8339 -13.1064 PRESSURE: 45053000 414.407 201.8 136.86 201.8 191.303 -55.4143 136.86 -55.4143 -271.097 GPRESSURE: 45053000 350.618 4.29942 19.628 171.799 325.549 -13.7483 -48.1591 172.981 -209.954 PRESSAVG: 45053000 30.7238 -53.2286 16.362 -53.2286 32.4175 -37.2822 16.362 -37.2822 8.13252 GPRESSAVG: 45053000 30.5611 -54.229 14.9846 -54.6521 31.5542 -37.0029 17.2708 -36.2523 7.5155 TIMING: 45053000 CPU: 59045, 0.00926001/step Wall: 59045, 0.00926001/step, 12.7248 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45053000 1854.1245 10483.8501 6874.4395 93.1270 -81100.7263 389.1176 0.0000 0.0000 24330.1432 -37075.9245 309.1906 -61406.0677 -36901.2590 310.4953 111.5375 155.4042 349621.7386 23.7579 23.2103 PRESSURE: 45053500 -160.151 141.845 -14.1614 141.845 -202.104 450.049 -14.1614 450.049 22.0553 GPRESSURE: 45053500 -96.8764 183.729 218.953 145.497 -267.874 622.055 -225.314 263.025 56.0592 PRESSAVG: 45053500 11.7259 -19.8958 71.3561 -19.8958 -53.3711 -33.9836 71.3561 -33.9836 -15.4196 GPRESSAVG: 45053500 12.0781 -19.7554 72.4683 -19.0613 -51.4807 -35.6305 68.3695 -32.5285 -14.0371 TIMING: 45053500 CPU: 59049.6, 0.00931055/step Wall: 59049.6, 0.00931054/step, 12.7929 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45053500 1910.8625 10456.3252 6868.6013 92.3912 -81123.1143 502.1430 0.0000 0.0000 24460.2007 -36832.5903 310.8434 -61292.7910 -36646.3605 310.3709 -113.4000 -102.8971 350190.0766 -19.0216 -17.8133 LDB: ============= START OF LOAD BALANCING ============== 59054 LDB: ============== END OF LOAD BALANCING =============== 59054 LDB: =============== DONE WITH MIGRATION ================ 59054 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59054.3 LDB: Largest compute 3083 load 0.045645 is 14.0% of average load 0.327064 LDB: Average compute 0.011186 is 3.4% of average load 0.327064 LDB: TIME 59054.3 LOAD: AVG 0.327064 MAX 0.358276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59054.3 LOAD: AVG 0.327064 MAX 0.358276 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59054.3 LOAD: AVG 0.327064 MAX 0.34448 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59054.3 LDB: =============== DONE WITH MIGRATION ================ 59054.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45054000 -822.859 178.959 -529.311 178.959 -368.236 118.72 -529.311 118.72 -68.7706 GPRESSURE: 45054000 -752.178 117.738 -246.563 107.307 -346.902 119.04 -418.078 115.137 -137.357 PRESSAVG: 45054000 34.4507 -70.1859 -33.8672 -70.1859 -47.0542 6.85822 -33.8672 6.85822 19.1018 GPRESSAVG: 45054000 35.8528 -71.0696 -34.1751 -70.6682 -46.836 6.18239 -34.1275 6.46145 17.9704 TIMING: 45054000 CPU: 59054.3, 0.00931183/step Wall: 59054.3, 0.00931183/step, 12.7934 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45054000 1948.7647 10600.6812 6868.5274 87.9943 -81390.4261 640.8998 0.0000 0.0000 24565.8848 -36677.6739 312.1865 -61243.5587 -36500.4794 311.7582 -419.9553 -412.1457 350983.5178 2.1661 2.3291 PRESSURE: 45054500 -249.242 -216.585 47.7727 -216.585 -92.8744 -135.297 47.7727 -135.297 -78.63 GPRESSURE: 45054500 -326.859 -155.667 -29.5184 -85.167 83.287 -58.1854 107.479 -45.4321 -118.661 PRESSAVG: 45054500 43.1201 -32.1428 63.288 -32.1428 -11.2402 6.16715 63.288 6.16715 21.4938 GPRESSAVG: 45054500 43.2552 -32.0148 63.7658 -33.0057 -10.7149 5.43746 63.0513 4.99801 20.5641 TIMING: 45054500 CPU: 59058.9, 0.00925516/step Wall: 59058.9, 0.00925516/step, 12.7143 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45054500 1880.1307 10523.4913 6878.0059 88.6854 -81690.5903 871.1681 0.0000 0.0000 24339.3162 -37109.7927 309.3072 -61449.1089 -36946.0328 310.6543 -140.2488 -120.7445 348947.5476 17.7912 17.7015 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 100.25 172.65 447.526 172.65 190.593 64.9265 447.526 64.9265 442.573 GPRESSURE: 45055000 228.77 189.459 542.84 176.896 278.12 75.6162 363.668 66.1116 379.014 PRESSAVG: 45055000 -14.0832 -27.2419 28.9237 -27.2419 4.94405 26.0704 28.9237 26.0704 -6.809 GPRESSAVG: 45055000 -16.2466 -26.2448 30.7366 -27.008 4.03244 25.7388 27.0903 26.5365 -6.62627 TIMING: 45055000 CPU: 59063.6, 0.00927028/step Wall: 59063.6, 0.00927028/step, 12.7338 hours remaining, 3914.058594 MB of memory 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 1829.6286 10352.8692 6912.2644 91.7605 -81491.1687 675.2108 0.0000 0.0000 24386.6151 -37242.8202 309.9083 -61629.4353 -37070.1795 308.9265 244.4716 295.3014 350050.0102 -5.3160 -6.2801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45055000 LDB: ============= START OF LOAD BALANCING ============== 59068.8 LDB: ============== END OF LOAD BALANCING =============== 59068.8 LDB: =============== DONE WITH MIGRATION ================ 59068.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59069.2 LDB: Largest compute 454 load 0.044185 is 13.4% of average load 0.328854 LDB: Average compute 0.011246 is 3.4% of average load 0.328854 LDB: TIME 59069.2 LOAD: AVG 0.328854 MAX 0.355715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59069.2 LOAD: AVG 0.328854 MAX 0.355715 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59069.2 LOAD: AVG 0.328854 MAX 0.346421 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59069.2 LDB: =============== DONE WITH MIGRATION ================ 59069.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45055500 507.309 -266.976 -34.333 -266.976 237.687 -222.316 -34.333 -222.316 123.828 GPRESSURE: 45055500 572.446 -147.987 97.9679 -172.985 244.99 -27.2801 -85.0243 -182.749 129.433 PRESSAVG: 45055500 14.5788 17.4419 -16.0251 17.4419 13.532 -6.3372 -16.0251 -6.3372 -14.1179 GPRESSAVG: 45055500 15.3928 17.721 -16.6444 18.0733 13.6227 -8.6645 -13.9688 -4.70166 -13.3425 TIMING: 45055500 CPU: 59068.2, 0.00929468/step Wall: 59068.2, 0.00929468/step, 12.766 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45055500 1883.4070 10276.2822 6836.1906 81.1044 -81603.7441 840.6605 0.0000 0.0000 24529.9725 -37156.1271 311.7301 -61686.0995 -36974.6173 309.5508 289.6080 315.6229 351485.4328 4.6643 5.2243 PRESSURE: 45056000 -156.583 45.5792 -23.5561 45.5792 642.642 -100.191 -23.5561 -100.191 520.169 GPRESSURE: 45056000 -52.9829 7.67538 -54.6879 88.1019 618.733 90.3536 -225.522 -195.177 470.593 PRESSAVG: 45056000 15.7111 -47.0977 -19.601 -47.0977 58.5729 43.6332 -19.601 43.6332 -3.27474 GPRESSAVG: 45056000 14.3425 -46.7471 -23.222 -48.4147 58.7504 44.8117 -18.2691 41.8393 -3.62373 TIMING: 45056000 CPU: 59072.8, 0.00923123/step Wall: 59072.8, 0.00923123/step, 12.6776 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45056000 1926.7978 10414.2747 6887.9970 79.5609 -81959.2237 1024.2493 0.0000 0.0000 24419.7091 -37206.6348 310.3288 -61626.3440 -37028.9580 310.4798 335.4094 345.4476 350176.1619 23.6697 23.1564 PRESSURE: 45056500 349.247 -192.934 95.419 -192.934 200.463 74.2965 95.419 74.2965 -210.815 GPRESSURE: 45056500 452.618 -189.493 26.0505 -83.942 178.947 176.93 184.803 72.8676 -296.097 PRESSAVG: 45056500 11.8763 -56.9399 9.64773 -56.9399 -0.0451888 -7.48783 9.64773 -7.48783 -23.8922 GPRESSAVG: 45056500 13.4051 -58.1988 11.6043 -55.4584 -0.319636 -8.42467 8.80237 -6.57178 -22.0577 TIMING: 45056500 CPU: 59077.5, 0.0092919/step Wall: 59077.5, 0.0092919/step, 12.7596 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45056500 1916.8764 10342.8157 6959.6231 94.2369 -81672.5134 794.2694 0.0000 0.0000 24261.9043 -37302.7878 308.3234 -61564.6921 -37140.6773 309.7938 112.9649 111.8226 349284.0221 -4.0203 -2.9907 LDB: ============= START OF LOAD BALANCING ============== 59083.6 LDB: ============== END OF LOAD BALANCING =============== 59083.6 LDB: =============== DONE WITH MIGRATION ================ 59083.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59084 LDB: Largest compute 1576 load 0.042465 is 13.0% of average load 0.327416 LDB: Average compute 0.011200 is 3.4% of average load 0.327416 LDB: TIME 59084 LOAD: AVG 0.327416 MAX 0.353233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59084 LOAD: AVG 0.327416 MAX 0.353233 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59084 LOAD: AVG 0.327416 MAX 0.344707 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59084 LDB: =============== DONE WITH MIGRATION ================ 59084 Info: useSync: 1 useProxySync: 0 PRESSURE: 45057000 423.345 285.684 -27.1742 285.684 -119.332 446.956 -27.1742 446.956 -290.356 GPRESSURE: 45057000 272.503 106.544 5.24073 287.881 -28.5221 275.767 115.498 358.547 -176.966 PRESSAVG: 45057000 -31.5322 -16.5627 1.5648 -16.5627 21.8614 44.2512 1.5648 44.2512 31.6168 GPRESSAVG: 45057000 -31.9689 -16.1498 2.29982 -16.4727 22.7721 42.9975 0.317482 43.0562 31.3887 TIMING: 45057000 CPU: 59082.1, 0.00932457/step Wall: 59082.1, 0.00932457/step, 12.8031 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45057000 1903.5365 10401.1998 6919.6958 93.0327 -81506.6493 818.5083 0.0000 0.0000 24156.4842 -37214.1921 306.9837 -61370.6763 -37029.3473 309.1988 4.5523 22.3383 351592.5536 7.3153 7.3973 PRESSURE: 45057500 286.87 20.0512 184.845 20.0512 -325.403 162.246 184.845 162.246 120.917 GPRESSURE: 45057500 340.784 26.708 118.893 13.6934 -302.153 71.0999 51.1274 326.215 61.7252 PRESSAVG: 45057500 -11.1914 -46.1938 -17.9737 -46.1938 44.1763 25.6394 -17.9737 25.6394 -21.8744 GPRESSAVG: 45057500 -8.84142 -45.1376 -16.19 -44.9281 43.2529 24.93 -21.3551 26.6851 -21.4295 TIMING: 45057500 CPU: 59086.7, 0.00924369/step Wall: 59086.7, 0.00924369/step, 12.6908 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45057500 1840.6060 10499.5400 6901.2282 83.4560 -81289.7176 556.6892 0.0000 0.0000 24217.6712 -37190.5270 307.7613 -61408.1982 -37011.1040 309.5987 27.4612 33.4521 351599.8673 3.7035 4.3273 PRESSURE: 45058000 376.974 -95.45 54.6566 -95.45 674.316 108.662 54.6566 108.662 290.963 GPRESSURE: 45058000 403.115 -85.933 -180.55 -218.333 720.16 77.6887 19.1187 78.8532 324.186 PRESSAVG: 45058000 19.9079 -14.1295 19.4365 -14.1295 41.2938 -4.78074 19.4365 -4.78074 2.8888 GPRESSAVG: 45058000 17.9943 -13.7099 19.738 -14.0495 41.6587 -5.39219 20.1227 -6.95243 3.498 TIMING: 45058000 CPU: 59091.4, 0.00925971/step Wall: 59091.4, 0.00925971/step, 12.7115 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45058000 1912.5159 10401.1741 6906.1935 99.5314 -81775.8058 892.9058 0.0000 0.0000 24362.5156 -37200.9695 309.6020 -61563.4851 -37014.3093 310.0832 447.4173 482.4871 349119.2286 21.3635 21.0503 PRESSURE: 45058500 -381.158 -390.5 -7.15521 -390.5 -127.185 103.414 -7.15521 103.414 -292.235 GPRESSURE: 45058500 -274.064 -210.954 68.8112 -395.356 -203.773 190.566 174.661 99.5492 -237.748 PRESSAVG: 45058500 -55.8014 4.28548 1.82007 4.28548 100.437 45.4224 1.82007 45.4224 -10.1629 GPRESSAVG: 45058500 -55.8103 5.28346 1.85934 4.88152 99.9422 46.714 3.79355 46.3436 -8.83716 TIMING: 45058500 CPU: 59096, 0.00932187/step Wall: 59096, 0.00932187/step, 12.7956 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45058500 1978.5245 10384.3379 6841.9438 94.3014 -81552.6852 675.7276 0.0000 0.0000 24453.2325 -37124.6175 310.7549 -61577.8500 -36950.7014 309.6001 -266.8592 -238.5283 349803.5283 11.4910 11.7649 LDB: ============= START OF LOAD BALANCING ============== 59098.5 LDB: ============== END OF LOAD BALANCING =============== 59098.5 LDB: =============== DONE WITH MIGRATION ================ 59098.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59098.9 LDB: Largest compute 1040 load 0.044861 is 13.7% of average load 0.328411 LDB: Average compute 0.011223 is 3.4% of average load 0.328411 LDB: TIME 59098.9 LOAD: AVG 0.328411 MAX 0.362046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59098.9 LOAD: AVG 0.328411 MAX 0.362046 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59098.9 LOAD: AVG 0.328411 MAX 0.346094 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59098.9 LDB: =============== DONE WITH MIGRATION ================ 59098.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45059000 -439.095 27.9011 189.518 27.9011 151.806 -133.262 189.518 -133.262 -239.034 GPRESSURE: 45059000 -209.25 -1.91962 226.525 175.531 49.9389 -70.428 182.185 59.6514 -269.525 PRESSAVG: 45059000 -44.4293 -6.13092 -33.5197 -6.13092 60.6454 -18.1211 -33.5197 -18.1211 -4.62256 GPRESSAVG: 45059000 -44.8256 -6.51684 -33.7022 -4.64491 60.1945 -18.4407 -32.5848 -19.1045 -5.57596 TIMING: 45059000 CPU: 59100.7, 0.00925714/step Wall: 59100.7, 0.00925714/step, 12.7054 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45059000 1908.3149 10512.0448 6835.3914 88.5015 -81101.9150 545.7029 0.0000 0.0000 24402.5522 -36809.4074 310.1108 -61211.9596 -36633.0864 310.5887 -175.4411 -142.9455 353055.3577 3.8645 3.2643 PRESSURE: 45059500 -326.252 -269.82 130.461 -269.82 185.92 114.45 130.461 114.45 -5.25351 GPRESSURE: 45059500 -178.904 -266.642 176.724 -109.356 119.799 78.2067 250.11 122.538 -53.1671 PRESSAVG: 45059500 -51.8478 54.1428 13.4052 54.1428 73.581 -13.3604 13.4052 -13.3604 25.2853 GPRESSAVG: 45059500 -51.3551 52.1485 14.1708 56.0254 74.6387 -14.7665 13.8655 -11.8445 23.5761 TIMING: 45059500 CPU: 59105.3, 0.00923887/step Wall: 59105.3, 0.00923887/step, 12.6791 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45059500 1894.5875 10414.1039 6897.4412 83.5890 -81463.9920 682.2301 0.0000 0.0000 24593.6803 -36898.3600 312.5397 -61492.0403 -36715.7886 310.6477 -48.5287 -37.4239 351295.5154 15.6728 15.6199 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 -419.676 19.2546 79.6708 19.2546 -329.862 -65.1984 79.6708 -65.1984 201.522 GPRESSURE: 45060000 -335.029 -12.3265 40.0073 89.1268 -204.878 80.373 131.299 -164.392 81.3102 PRESSAVG: 45060000 -54.4513 0.524548 -27.4505 0.524548 72.8085 13.8196 -27.4505 13.8196 -19.3346 GPRESSAVG: 45060000 -54.1584 2.81546 -29.5538 1.02042 70.8087 16.144 -26.4728 14.4209 -17.5965 TIMING: 45060000 CPU: 59110, 0.00934398/step Wall: 59110, 0.00934398/step, 12.822 hours remaining, 3914.058594 MB of memory 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 1918.1438 10493.5792 6859.9956 95.8885 -81374.8222 514.5076 0.0000 0.0000 24517.2969 -36975.4105 311.5690 -61492.7074 -36807.6658 311.2363 -182.6720 -152.8654 350807.1456 -0.3258 -0.3154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45060000 LDB: ============= START OF LOAD BALANCING ============== 59113.3 LDB: ============== END OF LOAD BALANCING =============== 59113.3 LDB: =============== DONE WITH MIGRATION ================ 59113.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59113.7 LDB: Largest compute 3083 load 0.043394 is 13.2% of average load 0.328335 LDB: Average compute 0.011207 is 3.4% of average load 0.328335 LDB: TIME 59113.7 LOAD: AVG 0.328335 MAX 0.357989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59113.7 LOAD: AVG 0.328335 MAX 0.357989 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59113.7 LOAD: AVG 0.328335 MAX 0.346132 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59113.7 LDB: =============== DONE WITH MIGRATION ================ 59113.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45060500 -233.388 109.79 -49.0638 109.79 -184.734 50.4131 -49.0638 50.4131 285.414 GPRESSURE: 45060500 -243.092 125.086 -48.2219 57.3897 -115.656 -64.8894 -104.327 65.5488 270.235 PRESSAVG: 45060500 -22.853 1.36404 12.4899 1.36404 73.4414 -8.63525 12.4899 -8.63525 5.47093 GPRESSAVG: 45060500 -21.0057 0.614016 12.3701 0.79268 73.6855 -9.88221 10.8299 -8.94906 3.94067 TIMING: 45060500 CPU: 59114.6, 0.00927541/step Wall: 59114.6, 0.00927541/step, 12.7266 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45060500 1965.6830 10419.2137 6828.7875 94.6974 -81179.7782 462.3668 0.0000 0.0000 24148.2957 -37260.7342 306.8797 -61409.0299 -37081.0728 309.3003 -44.2361 -29.5041 350191.2430 18.6864 18.8735 PRESSURE: 45061000 -393.062 148.388 181.504 148.388 -131.338 -284.766 181.504 -284.766 -426.114 GPRESSURE: 45061000 -362.478 197.742 -25.7201 153.695 -179.461 -305.499 311.385 -179.956 -381.268 PRESSAVG: 45061000 -52.3649 -5.36824 13.5635 -5.36824 23.808 -29.7283 13.5635 -29.7283 -29.0055 GPRESSAVG: 45061000 -55.1196 -5.07799 12.6723 -5.27152 23.0026 -29.8703 12.2976 -28.6151 -25.5575 TIMING: 45061000 CPU: 59119.2, 0.00924454/step Wall: 59119.2, 0.00924454/step, 12.683 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45061000 1886.7106 10381.0233 6840.5381 94.9781 -81078.6830 437.0811 0.0000 0.0000 24455.0575 -36983.2943 310.7781 -61438.3518 -36807.8272 309.5175 -316.8383 -307.7355 352849.4988 -19.1875 -19.2248 PRESSURE: 45061500 430.565 -255.634 250.57 -255.634 -127.7 -32.4147 250.57 -32.4147 -222.153 GPRESSURE: 45061500 507.835 -322.74 337.013 -383.295 -20.0487 -216.862 277.726 53.0667 -406.906 PRESSAVG: 45061500 -35.7489 32.8408 14.1903 32.8408 29.4045 -16.4545 14.1903 -16.4545 2.96821 GPRESSAVG: 45061500 -35.4663 32.484 14.6183 34.1789 29.5323 -15.9876 14.4912 -19.381 2.75637 TIMING: 45061500 CPU: 59123.8, 0.00924463/step Wall: 59123.8, 0.00924463/step, 12.6818 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45061500 1886.0726 10439.5532 6907.6028 83.8194 -81403.4624 689.5380 0.0000 0.0000 24561.0366 -36835.8399 312.1248 -61396.8764 -36658.0317 310.9750 26.9037 26.9602 350868.3320 -1.1254 -1.0592 LDB: ============= START OF LOAD BALANCING ============== 59128.1 LDB: ============== END OF LOAD BALANCING =============== 59128.1 LDB: =============== DONE WITH MIGRATION ================ 59128.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59128.5 LDB: Largest compute 454 load 0.043715 is 13.3% of average load 0.329494 LDB: Average compute 0.011196 is 3.4% of average load 0.329494 LDB: TIME 59128.5 LOAD: AVG 0.329494 MAX 0.353521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59128.5 LOAD: AVG 0.329494 MAX 0.353521 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59128.5 LOAD: AVG 0.329494 MAX 0.347409 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59128.5 LDB: =============== DONE WITH MIGRATION ================ 59128.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45062000 -127.778 96.8098 -129.127 96.8098 31.6885 -338.698 -129.127 -338.698 284.139 GPRESSURE: 45062000 -225.084 -17.3688 -86.265 43.9148 190.009 -345.914 -97.3163 -347.769 330.366 PRESSAVG: 45062000 -3.21714 27.0093 57.8644 27.0093 -22.213 -10.0266 57.8644 -10.0266 -7.08682 GPRESSAVG: 45062000 -2.0448 27.677 57.6075 26.2666 -24.4265 -10.8129 58.4101 -10.588 -8.76916 TIMING: 45062000 CPU: 59128.5, 0.00926027/step Wall: 59128.5, 0.00926027/step, 12.702 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45062000 1934.3730 10426.3681 6841.7587 95.0100 -81552.6460 654.8698 0.0000 0.0000 24345.9702 -37254.2962 309.3918 -61600.2664 -37081.6217 310.2805 62.6833 98.4303 350845.7690 -10.8390 -11.7468 PRESSURE: 45062500 40.6451 97.1444 175.591 97.1444 -225.302 -143.428 175.591 -143.428 563.473 GPRESSURE: 45062500 36.5704 38.4677 182.295 122.367 -115.289 -163.315 207.066 -158.419 570.553 PRESSAVG: 45062500 -9.84795 30.1459 46.8799 30.1459 -22.0467 33.122 46.8799 33.122 9.58078 GPRESSAVG: 45062500 -9.56678 30.8722 45.888 31.3592 -22.2037 30.4609 46.5099 32.5789 8.0823 TIMING: 45062500 CPU: 59133.1, 0.00923132/step Wall: 59133.1, 0.00923132/step, 12.661 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45062500 1918.3611 10357.7732 6908.0716 74.1530 -81625.3154 802.1750 0.0000 0.0000 24443.4514 -37121.3301 310.6306 -61564.7815 -36937.8858 309.0748 126.2722 163.9448 351313.6928 -7.4380 -7.8960 PRESSURE: 45063000 326.355 -5.37282 258.474 -5.37282 400.348 -151.951 258.474 -151.951 -85.5028 GPRESSURE: 45063000 381.957 -62.1947 266.833 68.9801 476.273 -116.521 285.709 -340.676 -145.223 PRESSAVG: 45063000 -51.6123 67.1062 41.5246 67.1062 -10.9376 -40.7467 41.5246 -40.7467 5.01317 GPRESSAVG: 45063000 -53.3443 66.7397 42.5196 65.5627 -10.6168 -38.2156 42.8986 -40.0231 6.51163 TIMING: 45063000 CPU: 59137.7, 0.00927791/step Wall: 59137.7, 0.00927791/step, 12.7236 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45063000 1939.1257 10564.7122 6845.8485 86.9344 -81831.7997 906.8496 0.0000 0.0000 24462.3968 -37025.9325 310.8713 -61488.3293 -36848.5606 310.5261 213.7335 237.6688 349822.1523 -19.1789 -19.1498 LDB: ============= START OF LOAD BALANCING ============== 59143 LDB: ============== END OF LOAD BALANCING =============== 59143 LDB: =============== DONE WITH MIGRATION ================ 59143 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59143.3 LDB: Largest compute 3084 load 0.044032 is 13.4% of average load 0.328183 LDB: Average compute 0.011209 is 3.4% of average load 0.328183 LDB: TIME 59143.4 LOAD: AVG 0.328183 MAX 0.355348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59143.4 LOAD: AVG 0.328183 MAX 0.355348 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59143.4 LOAD: AVG 0.328183 MAX 0.34592 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59143.4 LDB: =============== DONE WITH MIGRATION ================ 59143.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45063500 92.1204 -234.358 467.236 -234.358 -223.441 214.377 467.236 214.377 -340.121 GPRESSURE: 45063500 10.8872 -178.204 344.043 -231.521 -75.3336 68.2486 266.167 0.466313 -384.5 PRESSAVG: 45063500 -1.54451 8.98137 36.174 8.98137 46.481 24.334 36.174 24.334 -12.7144 GPRESSAVG: 45063500 -1.87836 10.6462 34.6737 8.65689 47.1786 25.5699 33.0428 24.3697 -12.9695 TIMING: 45063500 CPU: 59142.4, 0.00932798/step Wall: 59142.4, 0.00932798/step, 12.791 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45063500 1957.8306 10689.2722 6823.8268 91.6716 -81553.0946 681.0327 0.0000 0.0000 24436.4546 -36873.0061 310.5416 -61309.4607 -36692.0234 310.9391 -157.1474 -149.6487 352175.4813 10.7407 10.7769 PRESSURE: 45064000 47.3487 -9.66 -64.205 -9.66 123.155 -1.38394 -64.205 -1.38394 -268.01 GPRESSURE: 45064000 7.66563 -116.441 61.806 28.8673 277.42 -119.975 -50.8769 -4.46146 -276.56 PRESSAVG: 45064000 22.1329 37.9414 1.58909 37.9414 -7.31732 -24.114 1.58909 -24.114 -0.206579 GPRESSAVG: 45064000 24.0319 38.0882 3.58342 39.6072 -8.28506 -24.733 -0.74092 -24.261 0.609219 TIMING: 45064000 CPU: 59147, 0.00922624/step Wall: 59147, 0.00922624/step, 12.6502 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45064000 1934.9540 10517.3440 6877.2130 82.3342 -81129.2972 462.1258 0.0000 0.0000 24364.5860 -36890.7403 309.6283 -61255.3263 -36711.4891 310.8016 -32.5022 2.8418 351194.2546 4.8697 5.4520 PRESSURE: 45064500 -40.2048 -76.2402 160.966 -76.2402 242.031 97.2985 160.966 97.2985 -71.7012 GPRESSURE: 45064500 77.9506 -139.887 68.463 -229.567 233.683 87.1237 257.04 80.976 -101.911 PRESSAVG: 45064500 -76.8206 22.8963 40.1806 22.8963 88.7351 14.7182 40.1806 14.7182 22.1198 GPRESSAVG: 45064500 -75.1204 24.0324 40.4964 21.5484 89.0427 12.9366 42.533 15.4372 21.998 TIMING: 45064500 CPU: 59151.6, 0.00928465/step Wall: 59151.6, 0.00928465/step, 12.729 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45064500 1905.0977 10535.8336 6872.2932 100.9350 -81432.3957 651.6535 0.0000 0.0000 24318.3481 -37048.2345 309.0407 -61366.5826 -36866.1077 311.6479 43.3751 69.9075 350905.9943 11.3447 11.9734 LDB: ============= START OF LOAD BALANCING ============== 59157.8 LDB: ============== END OF LOAD BALANCING =============== 59157.8 LDB: =============== DONE WITH MIGRATION ================ 59157.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59158.2 LDB: Largest compute 3083 load 0.041831 is 12.7% of average load 0.328447 LDB: Average compute 0.011185 is 3.4% of average load 0.328447 LDB: TIME 59158.2 LOAD: AVG 0.328447 MAX 0.355203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59158.2 LOAD: AVG 0.328447 MAX 0.355203 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59158.2 LOAD: AVG 0.328447 MAX 0.346163 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59158.2 LDB: =============== DONE WITH MIGRATION ================ 59158.2 Info: useSync: 1 useProxySync: 0 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 564.208 -13.0218 -234.608 -13.0218 12.0744 -213.427 -234.608 -213.427 -295.189 GPRESSURE: 45065000 488.032 -109.01 -237.443 -79.088 87.6941 -232.518 -212.209 -124.986 -253.291 PRESSAVG: 45065000 17.142 34.0188 45.5826 34.0188 -30.7871 34.5203 45.5826 34.5203 -7.49789 GPRESSAVG: 45065000 18.0593 33.1766 46.9605 34.0539 -31.2895 35.9749 43.9159 34.2392 -9.14064 TIMING: 45065000 CPU: 59156.3, 0.00928647/step Wall: 59156.3, 0.00928647/step, 12.7302 hours remaining, 3914.058594 MB of memory 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 1875.3955 10383.2767 6834.4037 92.2092 -81691.7452 904.5209 0.0000 0.0000 24353.0286 -37248.9106 309.4815 -61601.9392 -37066.3782 309.6750 93.6977 107.4783 351543.4094 -7.0477 -7.4569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45065000 PRESSURE: 45065500 591.554 -118.212 -284.933 -118.212 3.32559 203.101 -284.933 203.101 -299.705 GPRESSURE: 45065500 400.554 27.7902 -250.076 -86.929 300.856 95.0923 -150.843 163.93 -324.032 PRESSAVG: 45065500 26.7308 -20.0121 -72.5253 -20.0121 -30.7309 0.790908 -72.5253 0.790908 -3.98783 GPRESSAVG: 45065500 26.8565 -18.2414 -73.0836 -19.2013 -27.7719 0.365913 -70.999 -0.571439 -4.73763 TIMING: 45065500 CPU: 59160.9, 0.00930054/step Wall: 59160.9, 0.00930055/step, 12.7482 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45065500 1934.9695 10499.8839 6893.5905 83.9133 -81496.1672 795.8242 0.0000 0.0000 24199.1533 -37088.8326 307.5260 -61287.9859 -36912.1025 309.3229 98.3914 125.7930 350499.3470 -2.6626 -1.8844 PRESSURE: 45066000 -373.916 185.312 -111.421 185.312 -417.403 212.675 -111.421 212.675 -107.598 GPRESSURE: 45066000 -310.742 207.182 -24.6225 294.28 -417.094 290.162 -7.85036 145.573 -75.4231 PRESSAVG: 45066000 107.367 1.3378 4.29602 1.3378 -69.0995 -19.6927 4.29602 -19.6927 -17.658 GPRESSAVG: 45066000 107.044 1.26016 4.78574 2.21467 -68.8654 -20.737 2.253 -17.5359 -17.3646 TIMING: 45066000 CPU: 59165.6, 0.00942453/step Wall: 59165.6, 0.00942453/step, 12.9168 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45066000 1900.2148 10544.7477 6888.0355 86.8326 -81125.2764 402.9743 0.0000 0.0000 24295.6633 -37006.8081 308.7525 -61302.4714 -36831.7794 310.6591 -299.6389 -267.7533 351202.9249 6.8699 6.9380 PRESSURE: 45066500 -309.15 37.6642 -260.895 37.6642 -668.402 -309.619 -260.895 -309.619 340.507 GPRESSURE: 45066500 -220.009 68.8537 -290.2 213.884 -525.555 -538.49 -339.552 -422.459 267.674 PRESSAVG: 45066500 69.7051 -19.9384 -60.0605 -19.9384 -55.039 -35.311 -60.0605 -35.311 22.7607 GPRESSAVG: 45066500 69.567 -19.8623 -60.2626 -19.8576 -55.0699 -36.3843 -58.4421 -35.8881 21.837 TIMING: 45066500 CPU: 59170.3, 0.00934973/step Wall: 59170.3, 0.00934973/step, 12.813 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45066500 1934.4753 10419.9802 6825.9756 92.5532 -81119.6140 552.1520 0.0000 0.0000 24503.4831 -36790.9947 311.3935 -61294.4778 -36603.6098 311.0801 -212.3484 -159.2967 352190.9479 12.4756 12.1114 LDB: ============= START OF LOAD BALANCING ============== 59172.8 LDB: ============== END OF LOAD BALANCING =============== 59172.8 LDB: =============== DONE WITH MIGRATION ================ 59172.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59173.2 LDB: Largest compute 3083 load 0.043233 is 13.2% of average load 0.328485 LDB: Average compute 0.011189 is 3.4% of average load 0.328485 LDB: TIME 59173.2 LOAD: AVG 0.328485 MAX 0.35464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59173.2 LOAD: AVG 0.328485 MAX 0.35464 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59173.2 LOAD: AVG 0.328485 MAX 0.34628 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59173.2 LDB: =============== DONE WITH MIGRATION ================ 59173.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45067000 -545.497 89.0895 323.483 89.0895 -323.378 338.555 323.483 338.555 864.414 GPRESSURE: 45067000 -464.31 195.663 344.966 -31.7672 -289.549 226.302 202.032 169.89 839.093 PRESSAVG: 45067000 64.009 2.42775 4.08378 2.42775 -17.84 -2.33543 4.08378 -2.33543 10.9018 GPRESSAVG: 45067000 65.0569 2.01325 3.16649 1.31414 -18.3764 -1.90785 3.82042 -2.58871 9.83567 TIMING: 45067000 CPU: 59175, 0.00931744/step Wall: 59175, 0.00931744/step, 12.7675 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45067000 1906.3368 10478.1608 6888.2809 94.3317 -81518.3895 798.3474 0.0000 0.0000 24372.5257 -36980.4063 309.7292 -61352.9319 -36797.2681 311.0164 -1.4872 28.4111 352393.8342 19.0236 18.8387 PRESSURE: 45067500 92.6271 158.628 -476.287 158.628 -201.248 412.245 -476.287 412.245 344.251 GPRESSURE: 45067500 107.655 200.395 -432.78 130.932 -232.237 458.876 -156.957 137.35 368.084 PRESSAVG: 45067500 42.9257 -9.52967 15.8464 -9.52967 -42.6921 82.6911 15.8464 82.6911 -4.67421 GPRESSAVG: 45067500 41.2434 -10.8521 13.5639 -9.48122 -44.3507 80.1707 16.5744 81.395 -4.58422 TIMING: 45067500 CPU: 59179.6, 0.00925503/step Wall: 59179.6, 0.00925503/step, 12.6807 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45067500 1876.7050 10279.5493 6929.0987 116.4994 -81548.1553 741.0874 0.0000 0.0000 24292.1953 -37313.0202 308.7084 -61605.2154 -37133.7822 309.6376 78.5433 81.1675 349634.5559 -1.4802 -2.5638 PRESSURE: 45068000 -162.022 -262.147 67.3078 -262.147 240.466 100.788 67.3078 100.788 17.9556 GPRESSURE: 45068000 -251.624 -256.553 4.87407 -108.08 397.512 7.58821 30.9246 185.366 -6.8566 PRESSAVG: 45068000 27.5559 -29.5082 44.8063 -29.5082 -4.63037 11.0339 44.8063 11.0339 15.1703 GPRESSAVG: 45068000 27.1887 -29.8956 44.6774 -28.4157 -3.72931 10.5849 44.6868 12.4908 14.2675 TIMING: 45068000 CPU: 59184.3, 0.00930406/step Wall: 59184.3, 0.00930406/step, 12.7466 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45068000 1895.3347 10462.5075 6866.6213 101.2824 -81450.6190 698.0328 0.0000 0.0000 24375.3283 -37051.5121 309.7648 -61426.8404 -36871.4833 309.0188 32.1334 46.3438 352219.3824 12.6986 12.5756 LDB: ============= START OF LOAD BALANCING ============== 59187.7 LDB: ============== END OF LOAD BALANCING =============== 59187.7 LDB: =============== DONE WITH MIGRATION ================ 59187.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59188 LDB: Largest compute 480 load 0.041149 is 12.5% of average load 0.328680 LDB: Average compute 0.011186 is 3.4% of average load 0.328680 LDB: TIME 59188 LOAD: AVG 0.32868 MAX 0.356892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59188 LOAD: AVG 0.32868 MAX 0.356892 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59188 LOAD: AVG 0.32868 MAX 0.346375 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59188 LDB: =============== DONE WITH MIGRATION ================ 59188 Info: useSync: 1 useProxySync: 0 PRESSURE: 45068500 -299.398 193.14 -265.468 193.14 -311.924 98.7641 -265.468 98.7641 -82.3356 GPRESSURE: 45068500 -403.186 276.681 -254.367 204.933 -195.253 185.414 -92.4309 121.065 -18.8709 PRESSAVG: 45068500 36.7663 -7.5935 -16.3289 -7.5935 -39.7911 22.1581 -16.3289 22.1581 37.2256 GPRESSAVG: 45068500 37.1813 -6.63963 -17.4998 -7.69982 -41.2265 22.346 -16.3551 21.9221 37.0493 TIMING: 45068500 CPU: 59188.9, 0.00931297/step Wall: 59188.9, 0.00931296/step, 12.7575 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45068500 1902.2837 10485.5038 6878.6782 85.4289 -81225.8183 498.8447 0.0000 0.0000 24353.3019 -37021.7771 309.4849 -61375.0790 -36845.3776 310.0243 -231.2192 -205.7698 350799.4675 11.4002 11.0014 PRESSURE: 45069000 -144.152 -487.49 -67.1829 -487.49 247.027 41.6793 -67.1829 41.6793 34.9754 GPRESSURE: 45069000 -116.942 -498.738 16.9494 -417.911 337.58 -19.8538 -116.132 1.50782 35.1132 PRESSAVG: 45069000 -0.779674 -67.0161 -39.157 -67.0161 -6.97484 40.7269 -39.157 40.7269 1.89773 GPRESSAVG: 45069000 -1.19901 -65.3748 -40.6008 -66.1105 -7.62855 41.8868 -38.6386 39.6322 0.823542 TIMING: 45069000 CPU: 59193.6, 0.00928138/step Wall: 59193.6, 0.00928139/step, 12.7129 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45069000 1854.1571 10534.6724 6890.0747 93.2171 -81391.1391 727.3541 0.0000 0.0000 24518.2941 -36773.3696 311.5817 -61291.6637 -36597.9926 310.7105 45.9502 85.2504 350398.2820 -1.9523 -2.6680 PRESSURE: 45069500 266.836 -41.8735 78.7288 -41.8735 -29.5222 -190.361 78.7288 -190.361 -170.921 GPRESSURE: 45069500 176.71 50.5106 2.90226 57.0531 49.0804 -211.485 213.696 -268.54 -164.84 PRESSAVG: 45069500 -17.056 -23.5044 -41.4771 -23.5044 12.9598 17.0491 -41.4771 17.0491 -17.8034 GPRESSAVG: 45069500 -17.419 -22.61 -41.2098 -24.5332 12.5746 17.2047 -42.027 17.2317 -18.1236 TIMING: 45069500 CPU: 59198.2, 0.00921672/step Wall: 59198.2, 0.00921672/step, 12.6231 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45069500 1882.1689 10495.2418 6861.4400 87.9461 -81351.4430 697.9108 0.0000 0.0000 24329.5082 -36997.2272 309.1826 -61326.7355 -36813.5364 310.1707 22.1309 20.3168 351715.7622 -7.2999 -7.6560 LDB: ============= START OF LOAD BALANCING ============== 59202.5 LDB: ============== END OF LOAD BALANCING =============== 59202.5 LDB: =============== DONE WITH MIGRATION ================ 59202.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59202.8 LDB: Largest compute 454 load 0.044799 is 13.7% of average load 0.326771 LDB: Average compute 0.011194 is 3.4% of average load 0.326771 LDB: TIME 59202.8 LOAD: AVG 0.326771 MAX 0.352529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59202.8 LOAD: AVG 0.326771 MAX 0.352529 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59202.8 LOAD: AVG 0.326771 MAX 0.344233 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59202.8 LDB: =============== DONE WITH MIGRATION ================ 59202.9 Info: useSync: 1 useProxySync: 0 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 256.93 -141.983 -266.732 -141.983 433.922 -76.3135 -266.732 -76.3135 323.655 GPRESSURE: 45070000 292.461 -53.9187 -192.351 110.372 385.331 -149.575 -319.159 56.7119 338.389 PRESSAVG: 45070000 -8.71524 -16.5041 -18.3378 -16.5041 0.930061 56.1825 -18.3378 56.1825 22.9406 GPRESSAVG: 45070000 -8.18382 -14.7028 -18.8081 -16.2178 4.1423 57.7785 -17.6524 57.0234 22.7363 TIMING: 45070000 CPU: 59202.8, 0.00927803/step Wall: 59202.8, 0.00927803/step, 12.7057 hours remaining, 3914.058594 MB of memory 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 1946.7798 10423.8283 6828.6879 99.2892 -81292.9469 717.1030 0.0000 0.0000 24329.5888 -36947.6699 309.1836 -61277.2587 -36775.8340 310.4826 338.1689 338.7270 351149.6417 5.0518 6.2316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45070000 PRESSURE: 45070500 -497.978 160.828 -100.165 160.828 -491.78 171.891 -100.165 171.891 262.19 GPRESSURE: 45070500 -438.148 81.964 -167.383 309.886 -517.329 72.5867 -118.035 214.177 236.928 PRESSAVG: 45070500 -6.95402 1.14279 36.6115 1.14279 18.1856 -35.8131 36.6115 -35.8131 0.466134 GPRESSAVG: 45070500 -7.5046 -1.9144 36.4665 1.9431 16.7545 -34.2964 35.9223 -34.9456 3.36172 TIMING: 45070500 CPU: 59207.4, 0.00927229/step Wall: 59207.4, 0.00927229/step, 12.6966 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45070500 1915.4788 10393.4444 6945.0431 101.5136 -81301.7120 545.3536 0.0000 0.0000 24202.8240 -37198.0545 307.5726 -61400.8785 -37016.5965 308.8766 -242.5227 -239.5160 351059.1990 3.8992 4.2039 PRESSURE: 45071000 475.105 -162.979 -366.959 -162.979 83.8884 -17.9941 -366.959 -17.9941 -28.6049 GPRESSURE: 45071000 416.65 -207.521 -317.753 8.98518 149.038 -112.78 -401.349 49.3688 -15.1214 PRESSAVG: 45071000 30.0389 -6.87965 -0.82173 -6.87965 0.316308 5.66077 -0.82173 5.66077 -0.40449 GPRESSAVG: 45071000 30.8884 -5.85959 -1.18984 -7.34536 1.12017 4.36701 0.857074 4.5346 -0.811393 TIMING: 45071000 CPU: 59212.1, 0.00930036/step Wall: 59212.1, 0.00930036/step, 12.7337 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45071000 1855.6444 10610.7215 6868.4769 98.6142 -81266.4172 487.2725 0.0000 0.0000 24359.4630 -36986.2247 309.5632 -61345.6877 -36814.2235 310.4265 176.7962 183.5223 351368.9969 9.9836 10.3990 LDB: ============= START OF LOAD BALANCING ============== 59217.3 LDB: ============== END OF LOAD BALANCING =============== 59217.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59217.4 LDB: ============= START OF LOAD BALANCING ============== 59217.7 LDB: Largest compute 3083 load 0.041955 is 12.8% of average load 0.328360 LDB: Average compute 0.011217 is 3.4% of average load 0.328360 LDB: TIME 59217.7 LOAD: AVG 0.32836 MAX 0.359726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59217.7 LOAD: AVG 0.32836 MAX 0.359726 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59217.7 LOAD: AVG 0.32836 MAX 0.345901 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59217.7 LDB: =============== DONE WITH MIGRATION ================ 59217.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45071500 1.78958 -104.522 98.8915 -104.522 -84.7761 276.277 98.8915 276.277 293.292 GPRESSURE: 45071500 -36.0712 -311.557 -43.4541 90.0862 -98.2875 254.193 114.641 180.91 461.621 PRESSAVG: 45071500 24.4036 11.4055 -2.96737 11.4055 -5.26776 -11.7857 -2.96738 -11.7857 24.3835 GPRESSAVG: 45071500 23.3691 11.5047 -4.67102 11.7955 -6.16241 -15.0209 -2.9131 -9.91432 22.3749 TIMING: 45071500 CPU: 59216.8, 0.00931801/step Wall: 59216.8, 0.00931801/step, 12.7566 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45071500 1875.3122 10393.1513 6877.6975 94.8991 -81573.9639 778.3679 0.0000 0.0000 24329.8608 -37224.6751 309.1870 -61554.5358 -37044.8754 309.7179 70.1018 109.0875 349193.1025 14.5065 13.1939 PRESSURE: 45072000 -441.863 -262.739 -95.9949 -262.739 -294.592 -44.092 -95.9949 -44.092 425.984 GPRESSURE: 45072000 -359.833 -208.93 -130.411 -317.166 -186.571 -40.3616 -172.234 47.5967 318.166 PRESSAVG: 45072000 24.8514 -36.9994 25.8344 -36.9994 -56.7217 29.6196 25.8344 29.6196 17.1323 GPRESSAVG: 45072000 25.3569 -36.6979 24.2594 -37.7815 -55.7349 29.5716 25.9232 29.5884 17.6368 TIMING: 45072000 CPU: 59221.4, 0.00931086/step Wall: 59221.4, 0.00931086/step, 12.7455 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45072000 1873.9232 10334.3272 6911.6661 98.2143 -81341.2347 438.9919 0.0000 0.0000 24381.5773 -37302.5346 309.8443 -61684.1119 -37121.1162 308.6904 -103.4904 -76.0796 348684.1008 -4.9127 -4.2470 PRESSURE: 45072500 113.102 116.503 -158.94 116.503 -115.176 -138.787 -158.94 -138.787 -510.325 GPRESSURE: 45072500 8.0049 44.4293 -109.104 118.158 10.9563 -174.397 -246.004 -81.477 -485.147 PRESSAVG: 45072500 76.3521 4.54769 -6.32814 4.54769 -48.8373 10.1065 -6.32814 10.1065 9.54785 GPRESSAVG: 45072500 73.69 4.32736 -6.58656 4.30011 -48.208 10.3681 -6.18401 10.3676 11.2618 TIMING: 45072500 CPU: 59226, 0.00925293/step Wall: 59226, 0.00925293/step, 12.665 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45072500 1901.3869 10372.5778 6898.4126 92.0038 -81298.5278 492.3294 0.0000 0.0000 24207.5748 -37334.2425 307.6330 -61541.8173 -37151.1492 308.7060 -170.7997 -155.3954 349326.9065 12.3542 12.2479 LDB: ============= START OF LOAD BALANCING ============== 59232.2 LDB: ============== END OF LOAD BALANCING =============== 59232.2 LDB: =============== DONE WITH MIGRATION ================ 59232.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59232.6 LDB: Largest compute 1040 load 0.042613 is 13.0% of average load 0.328626 LDB: Average compute 0.011230 is 3.4% of average load 0.328626 LDB: TIME 59232.6 LOAD: AVG 0.328626 MAX 0.353501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59232.6 LOAD: AVG 0.328626 MAX 0.353501 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59232.6 LOAD: AVG 0.328626 MAX 0.346466 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59232.6 LDB: =============== DONE WITH MIGRATION ================ 59232.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45073000 -463.054 -124.688 113.015 -124.688 -726.104 327.564 113.015 327.564 -202.706 GPRESSURE: 45073000 -484.926 -30.6856 57.3018 -181.117 -582.585 429.395 79.2178 174.157 -324.177 PRESSAVG: 45073000 -25.146 -50.5878 -50.5244 -50.5878 28.787 41.5756 -50.5244 41.5756 -16.9054 GPRESSAVG: 45073000 -24.6197 -49.3893 -51.4497 -51.7087 27.8757 40.9531 -48.9247 41.2715 -16.5397 TIMING: 45073000 CPU: 59230.7, 0.00930775/step Wall: 59230.7, 0.00930775/step, 12.7387 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45073000 1954.9415 10406.0126 6889.1652 101.7003 -81644.0184 480.4517 0.0000 0.0000 24473.5007 -37338.2464 311.0124 -61811.7470 -37166.0059 309.4567 -463.9547 -463.8957 349699.9563 -4.4215 -4.4279 PRESSURE: 45073500 -111.419 -23.8169 97.2583 -23.8169 369.538 76.2139 97.2583 76.2139 -79.398 GPRESSURE: 45073500 -210.683 -99.7515 88.2372 50.2146 473.181 -125.446 246.434 273.809 -51.5078 PRESSAVG: 45073500 -25.1371 37.1529 1.05975 37.1529 20.9982 44.1346 1.05975 44.1346 -6.58467 GPRESSAVG: 45073500 -25.7201 37.7739 1.60802 36.2125 22.5208 43.0624 0.243612 47.045 -6.23625 TIMING: 45073500 CPU: 59235.4, 0.00933796/step Wall: 59235.4, 0.00933796/step, 12.7787 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45073500 1890.3067 10387.6980 6891.1135 94.4686 -81548.2496 655.0076 0.0000 0.0000 24366.0525 -37263.6027 309.6470 -61629.6552 -37090.6671 308.7008 59.5739 70.3301 348225.5017 -3.5745 -3.1452 PRESSURE: 45074000 -94.4742 -114.478 215.257 -114.478 -327.289 -122.287 215.257 -122.287 167.916 GPRESSURE: 45074000 -5.86493 -142.326 212.165 -90.9451 -207.688 -194.3 5.69706 -107.97 12.9729 PRESSAVG: 45074000 -28.7909 -61.9211 42.539 -61.9211 24.2984 -11.2058 42.539 -11.2058 -2.73131 GPRESSAVG: 45074000 -28.5666 -63.603 42.135 -59.7384 24.3705 -9.57664 43.5132 -12.3614 -2.98143 TIMING: 45074000 CPU: 59240, 0.00935763/step Wall: 59240, 0.00935763/step, 12.8044 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45074000 1930.9853 10489.1587 6881.4149 101.7232 -81462.5384 728.0231 0.0000 0.0000 24274.7079 -37056.5252 308.4861 -61331.2332 -36889.3467 309.2946 -84.6159 -66.8601 349943.9313 -2.4080 -2.3925 PRESSURE: 45074500 -659.321 -225.193 -63.2695 -225.193 -330.722 110.222 -63.2695 110.222 -688.225 GPRESSURE: 45074500 -666.233 -186.793 -75.4415 -20.4058 -143.299 -75.9035 -217.926 118.701 -722.946 PRESSAVG: 45074500 -3.75156 -37.0407 -34.5242 -37.0407 44.9478 -1.99888 -34.5242 -1.99888 -15.0148 GPRESSAVG: 45074500 -3.0216 -36.0342 -37.1175 -36.6034 45.7943 -2.25122 -36.7635 -3.17219 -15.4715 TIMING: 45074500 CPU: 59244.7, 0.00930777/step Wall: 59244.7, 0.00930777/step, 12.7348 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45074500 1875.8931 10557.3588 6885.6899 77.8630 -81369.1681 454.9631 0.0000 0.0000 24313.9323 -37203.4678 308.9846 -61517.4002 -37028.4273 309.6656 -559.4228 -510.8258 350545.2013 8.7271 9.1004 LDB: ============= START OF LOAD BALANCING ============== 59247.1 LDB: ============== END OF LOAD BALANCING =============== 59247.1 LDB: =============== DONE WITH MIGRATION ================ 59247.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59247.5 LDB: Largest compute 3084 load 0.043098 is 13.2% of average load 0.327378 LDB: Average compute 0.011198 is 3.4% of average load 0.327378 LDB: TIME 59247.5 LOAD: AVG 0.327378 MAX 0.354583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59247.5 LOAD: AVG 0.327378 MAX 0.354583 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59247.5 LOAD: AVG 0.327378 MAX 0.345152 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59247.5 LDB: =============== DONE WITH MIGRATION ================ 59247.5 Info: useSync: 1 useProxySync: 0 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 -13.5388 -358.617 86.1249 -358.617 -341.724 -87.39 86.1249 -87.39 -324.421 GPRESSURE: 45075000 -0.721269 -245.419 -49.1824 -321.313 -324.358 -33.2518 -158.563 -178.093 -260.682 PRESSAVG: 45075000 -29.1206 -24.3182 31.2295 -24.3182 5.61411 -13.4523 31.2295 -13.4523 14.4282 GPRESSAVG: 45075000 -29.6065 -24.612 30.3467 -24.0071 2.78621 -13.4279 31.1298 -13.6108 14.2076 TIMING: 45075000 CPU: 59249.4, 0.00934448/step Wall: 59249.4, 0.00934448/step, 12.7838 hours remaining, 3914.058594 MB of memory 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 1983.5471 10429.1772 6866.7185 89.4184 -81271.9401 571.5112 0.0000 0.0000 24638.7397 -36692.8281 313.1123 -61331.5678 -36517.3011 310.7096 -226.5615 -195.2537 349570.0471 -3.0261 -4.2043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45075000 PRESSURE: 45075500 90.7163 -304.653 -60.2957 -304.653 488.377 -53.2522 -60.2957 -53.2522 390.451 GPRESSURE: 45075500 54.8795 -180.473 28.7807 -238.988 448.724 97.3559 -160.286 -170.721 468.603 PRESSAVG: 45075500 -6.34017 39.2921 -9.77747 39.2921 -3.16009 -10.8555 -9.77747 -10.8555 -13.5301 GPRESSAVG: 45075500 -8.56896 38.3207 -9.05564 40.1805 -4.63039 -9.18211 -11.024 -10.4662 -11.8871 TIMING: 45075500 CPU: 59254, 0.00928665/step Wall: 59254, 0.00928665/step, 12.7034 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45075500 1921.8668 10401.8175 6883.6919 96.1926 -81229.3861 342.8180 0.0000 0.0000 24568.7283 -37014.2711 312.2226 -61582.9994 -36822.9685 311.6317 323.1815 324.0688 349880.3460 -7.6768 -8.3622 PRESSURE: 45076000 320 18.0412 25.6882 18.0412 323.853 -179.621 25.6882 -179.621 896.137 GPRESSURE: 45076000 388.066 198.307 -113.102 -114.251 340.823 -180.771 -29.7666 -221.321 787.305 PRESSAVG: 45076000 -26.9869 -12.9799 -2.23417 -12.9799 21.6721 -1.4264 -2.23417 -1.4264 27.4977 GPRESSAVG: 45076000 -27.0879 -10.836 -2.79002 -12.3229 21.6664 -3.30143 -1.18381 -1.75115 28.5028 TIMING: 45076000 CPU: 59258.7, 0.00930365/step Wall: 59258.7, 0.00930365/step, 12.7253 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45076000 1854.7312 10560.7304 6977.8281 75.9933 -81761.3991 756.3701 0.0000 0.0000 24407.7135 -37128.0326 310.1764 -61535.7460 -36954.4224 310.7870 513.3302 505.3979 350010.0437 7.3943 7.6938 LDB: ============= START OF LOAD BALANCING ============== 59262 LDB: ============== END OF LOAD BALANCING =============== 59262 LDB: =============== DONE WITH MIGRATION ================ 59262 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59262.4 LDB: Largest compute 3084 load 0.043607 is 13.3% of average load 0.328419 LDB: Average compute 0.011240 is 3.4% of average load 0.328419 LDB: TIME 59262.4 LOAD: AVG 0.328419 MAX 0.351118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59262.4 LOAD: AVG 0.328419 MAX 0.351118 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59262.4 LOAD: AVG 0.328419 MAX 0.346057 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59262.4 LDB: =============== DONE WITH MIGRATION ================ 59262.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45076500 436.098 346.135 233.831 346.135 -339.062 -242.942 233.831 -242.942 195.717 GPRESSURE: 45076500 424.019 206.22 318.235 353.479 -271.84 -290.022 267.33 -149.37 241.025 PRESSAVG: 45076500 -33.3184 -5.30158 44.5221 -5.30158 25.5852 -13.9923 44.5221 -13.9923 7.86625 GPRESSAVG: 45076500 -33.9313 -3.08717 43.8771 -5.94366 25.7488 -12.6036 46.5592 -14.3356 7.03594 TIMING: 45076500 CPU: 59263.3, 0.009305/step Wall: 59263.3, 0.009305/step, 12.7259 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45076500 1840.7257 10538.5121 6894.5573 103.6493 -81657.5756 698.3733 0.0000 0.0000 24506.4531 -37075.3048 311.4312 -61581.7580 -36898.1414 309.8629 97.5841 131.0681 350233.1408 0.0444 -0.3822 PRESSURE: 45077000 137.953 13.1267 -159.98 13.1267 -67.6337 -235.478 -159.98 -235.478 -200.022 GPRESSURE: 45077000 264.26 15.5652 -87.3302 187.02 -101.777 -180.903 -133.444 -331.906 -248.611 PRESSAVG: 45077000 29.0183 -8.24318 -24.9227 -8.24318 19.0213 21.4639 -24.9227 21.4639 19.2447 GPRESSAVG: 45077000 30.149 -9.03716 -22.7807 -8.37967 19.1088 18.7863 -27.465 18.9552 18.1016 TIMING: 45077000 CPU: 59267.9, 0.00925994/step Wall: 59267.9, 0.00925994/step, 12.663 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45077000 1956.4991 10533.1581 6896.5193 87.5429 -81394.6941 650.5378 0.0000 0.0000 24526.2780 -36744.1590 311.6831 -61270.4370 -36572.7616 310.6028 -43.2345 -28.7094 350607.7613 22.4281 22.4531 PRESSURE: 45077500 170.47 -110.889 -100.561 -110.889 245.115 -275.648 -100.561 -275.648 -307.695 GPRESSURE: 45077500 164.602 53.1996 6.42922 87.0193 315.803 -355.439 -202.968 -184.695 -331.45 PRESSAVG: 45077500 -25.783 -10.2106 -44.2722 -10.2106 39.633 -2.337 -44.2722 -2.337 23.1593 GPRESSAVG: 45077500 -25.4272 -9.51608 -43.5319 -11.0371 38.4417 -2.88828 -45.5217 -1.29281 23.4589 TIMING: 45077500 CPU: 59272.6, 0.00924457/step Wall: 59272.6, 0.00924457/step, 12.6407 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45077500 1916.5199 10384.9618 6830.1072 93.1558 -81284.7856 504.3410 0.0000 0.0000 24549.6329 -37006.0670 311.9799 -61555.6999 -36823.6711 311.2406 35.9636 49.6517 350020.3136 12.3364 12.1578 LDB: ============= START OF LOAD BALANCING ============== 59276.9 LDB: ============== END OF LOAD BALANCING =============== 59276.9 LDB: =============== DONE WITH MIGRATION ================ 59276.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59277.2 LDB: Largest compute 1040 load 0.041625 is 12.7% of average load 0.329002 LDB: Average compute 0.011251 is 3.4% of average load 0.329002 LDB: TIME 59277.2 LOAD: AVG 0.329002 MAX 0.360306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59277.2 LOAD: AVG 0.329002 MAX 0.360306 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59277.2 LOAD: AVG 0.329002 MAX 0.346089 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59277.2 LDB: =============== DONE WITH MIGRATION ================ 59277.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45078000 51.6066 199.801 -224.21 199.801 305.362 191.847 -224.21 191.847 -454.233 GPRESSURE: 45078000 46.4219 350.053 -184.801 232.644 331.772 105.036 -195.276 197.407 -397.726 PRESSAVG: 45078000 -12.5365 -8.01436 29.5074 -8.01436 35.6111 -8.22012 29.5074 -8.22012 -14.1788 GPRESSAVG: 45078000 -11.3195 -9.32207 29.2714 -7.25522 34.9073 -9.77247 29.1828 -8.20348 -11.8902 TIMING: 45078000 CPU: 59277.2, 0.00925401/step Wall: 59277.2, 0.00925401/step, 12.6523 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45078000 1921.6188 10488.4426 6891.0255 89.9322 -81812.6259 792.4427 0.0000 0.0000 24380.6610 -37248.5032 309.8326 -61629.1641 -37077.5445 309.1547 -32.4215 -6.5107 349974.3298 2.9653 3.8992 PRESSURE: 45078500 554.324 91.6719 -166.677 91.6719 334.367 -175.37 -166.677 -175.37 193.552 GPRESSURE: 45078500 585.361 210.525 -192.687 39.5096 399.849 -171.325 -190.439 -131.613 159.914 PRESSAVG: 45078500 -34.3633 33.3823 30.909 33.3823 -2.35346 84.1994 30.909 84.1994 -19.3295 GPRESSAVG: 45078500 -34.8514 32.6405 33.741 33.5122 -2.16607 84.9371 30.9273 83.4708 -18.4181 TIMING: 45078500 CPU: 59281.8, 0.00928841/step Wall: 59281.8, 0.00928841/step, 12.698 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45078500 1890.7931 10518.1435 6900.5606 93.1574 -81327.0048 581.5009 0.0000 0.0000 24200.6547 -37142.1945 307.5451 -61342.8492 -36973.0727 309.7474 360.7476 381.7079 351919.2911 -18.6821 -18.4785 PRESSURE: 45079000 -396.368 -86.0572 348.79 -86.0572 278.209 -27.5186 348.79 -27.5186 -75.8712 GPRESSURE: 45079000 -228.765 -192.275 542.53 -317.397 267.005 15.8409 171.163 -12.506 -180.354 PRESSAVG: 45079000 -20.7977 -18.0821 25.5644 -18.0821 34.3251 37.0507 25.5644 37.0507 -14.4321 GPRESSAVG: 45079000 -17.3084 -18.9165 23.9238 -17.5608 35.5117 36.1344 25.4013 36.6304 -15.351 TIMING: 45079000 CPU: 59286.5, 0.00931551/step Wall: 59286.5, 0.00931551/step, 12.7338 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45079000 1896.6584 10405.3060 6916.3221 94.8742 -81307.5026 490.2680 0.0000 0.0000 24513.6694 -36990.4045 311.5229 -61504.0739 -36817.2066 310.3508 -64.6767 -47.3714 349745.2287 -0.3016 0.9507 LDB: ============= START OF LOAD BALANCING ============== 59291.7 LDB: ============== END OF LOAD BALANCING =============== 59291.7 LDB: =============== DONE WITH MIGRATION ================ 59291.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59292.1 LDB: Largest compute 798 load 0.042410 is 12.9% of average load 0.328109 LDB: Average compute 0.011217 is 3.4% of average load 0.328109 LDB: TIME 59292.1 LOAD: AVG 0.328109 MAX 0.349233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59292.1 LOAD: AVG 0.328109 MAX 0.349233 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59292.1 LOAD: AVG 0.328109 MAX 0.345566 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59292.1 LDB: =============== DONE WITH MIGRATION ================ 59292.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45079500 -16.3939 -215.438 -3.76694 -215.438 -271.423 286.848 -3.76694 286.848 -326.511 GPRESSURE: 45079500 -26.9234 74.2762 54.8337 -220.811 -204.311 248.716 -109.404 167.252 -318.492 PRESSAVG: 45079500 4.72699 -29.1731 51.8275 -29.1731 5.22625 85.8358 51.8275 85.8358 18.2893 GPRESSAVG: 45079500 3.72119 -26.8541 53.3282 -29.7687 5.52433 88.0617 51.9459 84.9438 18.5605 TIMING: 45079500 CPU: 59291.1, 0.00929192/step Wall: 59291.1, 0.00929192/step, 12.7002 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45079500 1888.0826 10377.4002 6872.0274 93.1749 -81384.3347 600.8307 0.0000 0.0000 24309.7836 -37243.0355 308.9319 -61552.8190 -37066.2923 309.8093 -204.7762 -183.2423 350194.2994 9.4142 9.2687 PRESSURE: 45080000 -85.944 121.72 -106.442 121.72 -491.507 56.8889 -106.442 56.8889 -502.694 GPRESSURE: 45080000 -180.236 96.8002 -76.1805 230.001 -399.436 94.585 -143.336 -60.3577 -392.799 PRESSAVG: 45080000 36.5635 34.3247 30.0522 34.3247 20.3959 1.83828 30.0522 1.83828 15.1837 GPRESSAVG: 45080000 36.2735 34.4939 30.1489 33.4665 21.033 2.55986 30.1771 4.49558 17.9182 TIMING: 45080000 CPU: 59295.8, 0.00924578/step Wall: 59295.8, 0.00924578/step, 12.6359 hours remaining, 3914.058594 MB of memory 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 1906.5565 10516.9392 6924.7436 90.2349 -81494.9345 585.5158 0.0000 0.0000 24405.5538 -37065.3907 310.1490 -61470.9445 -36888.7653 309.9500 -360.0484 -324.1571 349442.5386 24.0477 25.0749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45080000 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: 45080500 128.396 117.995 -84.2293 117.995 198.485 -115.456 -84.2293 -115.456 202.528 GPRESSURE: 45080500 227.18 171.603 -139.778 178.464 184.072 -152.134 24.5962 -312.449 251.13 PRESSAVG: 45080500 -11.0436 -20.8007 36.0897 -20.8007 14.9527 -85.6581 36.0897 -85.6581 -3.08858 GPRESSAVG: 45080500 -9.54977 -22.1193 36.1308 -21.0461 16.0256 -84.162 37.863 -87.5257 -4.39686 TIMING: 45080500 CPU: 59300.4, 0.00928144/step Wall: 59300.4, 0.00928144/step, 12.6833 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45080500 1906.0359 10388.7240 6861.0645 88.6310 -81390.6491 747.2023 0.0000 0.0000 24559.0428 -36839.9485 312.0995 -61398.9913 -36658.6863 310.6645 176.4696 220.7942 350575.6735 0.2735 0.6930 LDB: ============= START OF LOAD BALANCING ============== 59306.6 LDB: ============== END OF LOAD BALANCING =============== 59306.6 LDB: =============== DONE WITH MIGRATION ================ 59306.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59306.9 LDB: Largest compute 3084 load 0.042292 is 12.9% of average load 0.328311 LDB: Average compute 0.011186 is 3.4% of average load 0.328311 LDB: TIME 59307 LOAD: AVG 0.328311 MAX 0.360699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59307 LOAD: AVG 0.328311 MAX 0.360699 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59307 LOAD: AVG 0.328311 MAX 0.345538 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59307 LDB: =============== DONE WITH MIGRATION ================ 59307 Info: useSync: 1 useProxySync: 0 PRESSURE: 45081000 527.866 -198.018 30.0751 -198.018 419 -157.741 30.0751 -157.741 -100.926 GPRESSURE: 45081000 589.354 -73.0219 86.0688 -250.223 533.677 -190.113 105.864 -67.8905 -242.216 PRESSAVG: 45081000 -29.9221 -55.2481 -18.5939 -55.2481 43.7725 -15.5888 -18.5939 -15.5888 0.235402 GPRESSAVG: 45081000 -30.8156 -54.2975 -18.1535 -56.2972 45.1091 -14.4403 -20.6655 -14.7544 2.76563 TIMING: 45081000 CPU: 59305.1, 0.00931755/step Wall: 59305.1, 0.00931755/step, 12.7314 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45081000 1917.7826 10390.7400 6915.5869 98.0807 -81180.3495 551.0207 0.0000 0.0000 24727.4683 -36579.6702 314.2399 -61307.1386 -36406.7775 311.9379 281.9801 293.6052 350933.8226 4.6953 5.6864 PRESSURE: 45081500 -210.273 56.4468 -193.944 56.4468 -554.523 -29.6244 -193.944 -29.6244 -847.805 GPRESSURE: 45081500 -147.792 105.82 -137.43 165.574 -524.19 105.038 28.5481 -93.2702 -817.583 PRESSAVG: 45081500 19.975 -4.30395 13.4411 -4.30395 35.1686 -4.83849 13.4411 -4.83849 -6.39986 GPRESSAVG: 45081500 17.718 -5.85928 12.8832 -4.01321 34.6631 -6.14024 15.0969 -6.29308 -6.91917 TIMING: 45081500 CPU: 59309.6, 0.0091801/step Wall: 59309.6, 0.0091801/step, 12.5423 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45081500 1955.7542 10463.0183 6859.5547 93.2455 -81066.4477 373.3474 0.0000 0.0000 24514.7257 -36806.8018 311.5363 -61321.5275 -36627.8208 311.5724 -537.5338 -496.5219 351320.6971 16.2479 15.1540 PRESSURE: 45082000 -195.59 343.9 -273.402 343.9 -22.7945 -0.40752 -273.402 -0.40752 -452.852 GPRESSURE: 45082000 -98.3525 390.116 -202.887 366.65 -80.2001 -31.7049 -358.514 -137.103 -493.301 PRESSAVG: 45082000 -60.3019 -6.29148 -2.46724 -6.29148 68.6714 -48.5889 -2.46724 -48.5889 -7.05393 GPRESSAVG: 45082000 -60.181 -5.21488 -3.04266 -5.01823 67.3262 -49.1235 -2.9881 -47.8525 -9.36935 TIMING: 45082000 CPU: 59314.3, 0.00925072/step Wall: 59314.3, 0.00925072/step, 12.6375 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45082000 1895.0772 10348.7191 6871.7638 83.5923 -80961.3343 456.5290 0.0000 0.0000 24423.0568 -36882.5960 310.3714 -61305.6529 -36713.2786 311.2169 -223.7456 -223.9511 351045.8075 0.4385 -0.7414 PRESSURE: 45082500 269.265 -191.214 8.39212 -191.214 51.1654 -86.6545 8.39212 -86.6545 16.9702 GPRESSURE: 45082500 238.87 -52.2623 68.3017 -76.0163 -82.4146 -3.9977 -105.929 -61.3996 203.867 PRESSAVG: 45082500 -36.0409 13.7216 12.0657 13.7216 33.7299 -13.902 12.0657 -13.902 -3.18819 GPRESSAVG: 45082500 -37.3683 13.9202 12.7528 14.3133 34.8677 -14.2973 12.6355 -13.8098 -1.23766 TIMING: 45082500 CPU: 59319, 0.00939417/step Wall: 59319, 0.00939417/step, 12.8322 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45082500 1901.8505 10499.3899 6818.3871 83.7747 -81297.9825 548.2521 0.0000 0.0000 24445.6428 -37000.6855 310.6584 -61446.3283 -36823.2100 310.2677 112.4667 120.1075 351065.8126 -1.8331 -1.2461 LDB: ============= START OF LOAD BALANCING ============== 59321.4 LDB: ============== END OF LOAD BALANCING =============== 59321.4 LDB: =============== DONE WITH MIGRATION ================ 59321.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59321.8 LDB: Largest compute 454 load 0.046013 is 14.0% of average load 0.328218 LDB: Average compute 0.011228 is 3.4% of average load 0.328218 LDB: TIME 59321.8 LOAD: AVG 0.328218 MAX 0.353337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59321.8 LOAD: AVG 0.328218 MAX 0.353337 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59321.8 LOAD: AVG 0.328218 MAX 0.345725 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59321.8 LDB: =============== DONE WITH MIGRATION ================ 59321.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45083000 -195.323 -1.4153 414.654 -1.4153 107.812 100.876 414.654 100.876 -109.224 GPRESSURE: 45083000 -211.538 -200.762 449.687 -58.4736 188.153 85.1927 356.247 100.976 -188.093 PRESSAVG: 45083000 -20.592 -31.9742 27.0234 -31.9742 3.50236 -12.636 27.0234 -12.636 -11.9786 GPRESSAVG: 45083000 -19.7424 -31.3343 25.022 -32.0652 3.59689 -13.3048 28.3769 -12.4035 -13.4151 TIMING: 45083000 CPU: 59323.6, 0.00924218/step Wall: 59323.6, 0.00924218/step, 12.6233 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45083000 1942.1549 10457.5957 6878.9622 101.9802 -81085.1548 438.7122 0.0000 0.0000 24379.4064 -36886.3431 309.8167 -61265.7495 -36706.6925 310.0057 -65.5784 -70.4930 351271.5803 -9.6894 -9.8535 PRESSURE: 45083500 -218.68 -308.021 400.528 -308.021 -231.105 317.106 400.528 317.106 -254.476 GPRESSURE: 45083500 -230.178 -198.129 542.419 -99.1183 -98.9908 163.48 221.163 170.708 -335.024 PRESSAVG: 45083500 14.6733 17.7462 12.8301 17.7462 -48.2718 37.6949 12.8301 37.6949 25.4503 GPRESSAVG: 45083500 14.2991 18.9401 12.4172 17.5074 -47.9553 39.3747 14.1988 37.7039 25.5519 TIMING: 45083500 CPU: 59328.2, 0.00921644/step Wall: 59328.2, 0.00921644/step, 12.5868 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45083500 1899.1110 10276.7282 6840.6703 92.1270 -81257.8616 565.1577 0.0000 0.0000 24362.3350 -37221.7322 309.5997 -61584.0672 -37031.2402 310.5162 -234.7536 -221.3973 352127.1547 -2.7161 -2.7014 PRESSURE: 45084000 452.148 -40.2381 63.888 -40.2381 78.6077 -228.248 63.888 -228.248 892.378 GPRESSURE: 45084000 497.522 -8.5029 -10.7516 -51.886 338.272 -239.615 81.6764 -240.271 637.962 PRESSAVG: 45084000 73.6509 28.7083 -38.0554 28.7083 -14.0683 -35.2943 -38.0554 -35.2943 -15.6964 GPRESSAVG: 45084000 73.1516 27.3857 -37.2311 28.475 -15.168 -34.0983 -39.0237 -35.1032 -16.9262 TIMING: 45084000 CPU: 59332.8, 0.00927099/step Wall: 59332.8, 0.00927099/step, 12.66 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45084000 1864.9748 10347.8572 6857.7986 86.4227 -81367.6750 815.2563 0.0000 0.0000 24499.1918 -36896.1737 311.3389 -61395.3655 -36705.6010 309.7397 474.3780 491.2519 350352.1357 14.6287 13.6858 LDB: ============= START OF LOAD BALANCING ============== 59336.2 LDB: ============== END OF LOAD BALANCING =============== 59336.2 LDB: =============== DONE WITH MIGRATION ================ 59336.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59336.6 LDB: Largest compute 3083 load 0.042312 is 12.9% of average load 0.327486 LDB: Average compute 0.011179 is 3.4% of average load 0.327486 LDB: TIME 59336.6 LOAD: AVG 0.327486 MAX 0.35488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59336.6 LOAD: AVG 0.327486 MAX 0.35488 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59336.6 LOAD: AVG 0.327486 MAX 0.345215 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59336.6 LDB: =============== DONE WITH MIGRATION ================ 59336.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45084500 -272.604 -0.979258 183.898 -0.979258 123.076 234.47 183.898 234.47 -335.292 GPRESSURE: 45084500 -281.693 -4.31292 129.251 -176.055 92.2341 285.846 139.086 182.173 -269.844 PRESSAVG: 45084500 11.5542 46.2634 -70.263 46.2634 -45.5243 -4.81722 -70.263 -4.81722 -16.2753 GPRESSAVG: 45084500 10.5885 46.4323 -70.514 44.665 -44.243 -4.42836 -70.3596 -5.43497 -15.8109 TIMING: 45084500 CPU: 59337.4, 0.00919757/step Wall: 59337.4, 0.00919757/step, 12.5585 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45084500 1873.6265 10351.8626 6878.1742 90.8535 -81263.0975 556.3006 0.0000 0.0000 24308.9798 -37203.3003 308.9217 -61512.2801 -37027.6325 310.4029 -161.6067 -153.1010 352475.1357 -16.7485 -16.4885 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 -468.775 48.7471 42.8041 48.7471 -276.018 133.34 42.8041 133.34 35.4533 GPRESSURE: 45085000 -369.15 -18.5882 -30.7476 -61.6006 -311.122 229.078 -83.9303 -21.2961 40.2426 PRESSAVG: 45085000 18.0334 -28.4598 18.7508 -28.4598 -35.3841 12.767 18.7508 12.767 -4.75773 GPRESSAVG: 45085000 16.552 -27.0845 18.5742 -30.4304 -37.2449 13.7871 17.2337 12.0138 -1.8757 TIMING: 45085000 CPU: 59342.1, 0.00931609/step Wall: 59342.1, 0.00931609/step, 12.719 hours remaining, 3914.058594 MB of memory 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 1876.8408 10480.2497 6852.8051 81.1616 -81655.1462 768.9340 0.0000 0.0000 24351.5091 -37243.6460 309.4621 -61595.1550 -37079.2192 308.3228 -236.4468 -213.3430 351252.7957 -7.3695 -7.5229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45085000 PRESSURE: 45085500 347.122 84.156 -229.123 84.156 200.935 20.1353 -229.123 20.1353 -227.414 GPRESSURE: 45085500 438.079 79.4542 -228.778 116.207 174.792 83.0966 -145.708 51.7668 -233.712 PRESSAVG: 45085500 -7.75194 6.38419 -56.54 6.38419 -53.698 -36.7696 -56.54 -36.7696 -0.156516 GPRESSAVG: 45085500 -6.55697 5.07294 -56.1672 5.73835 -55.0373 -39.7653 -55.725 -36.14 0.16382 TIMING: 45085500 CPU: 59346.7, 0.00924573/step Wall: 59346.7, 0.00924573/step, 12.6217 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45085500 1906.3619 10370.6528 6850.7071 86.0157 -81713.9549 922.5194 0.0000 0.0000 24285.2811 -37292.4169 308.6205 -61577.6980 -37122.7356 308.6719 106.8812 126.3862 351508.0461 -20.5355 -20.4768 LDB: ============= START OF LOAD BALANCING ============== 59351 LDB: ============== END OF LOAD BALANCING =============== 59351 LDB: =============== DONE WITH MIGRATION ================ 59351 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59351.4 LDB: Largest compute 3083 load 0.040792 is 12.5% of average load 0.327619 LDB: Average compute 0.011218 is 3.4% of average load 0.327619 LDB: TIME 59351.4 LOAD: AVG 0.327619 MAX 0.359021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59351.4 LOAD: AVG 0.327619 MAX 0.359021 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59351.4 LOAD: AVG 0.327619 MAX 0.34475 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59351.4 LDB: =============== DONE WITH MIGRATION ================ 59351.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45086000 -220.499 -60.4548 273.848 -60.4548 116.412 335.366 273.848 335.366 -283.714 GPRESSURE: 45086000 -288.423 -160.744 305.32 -253.34 198.666 210.243 98.555 343.992 -253.908 PRESSAVG: 45086000 -3.84906 -52.9181 -6.72484 -52.9181 -1.21148 -39.6765 -6.72484 -39.6765 23.104 GPRESSAVG: 45086000 -4.83905 -52.526 -7.75977 -53.5763 -1.21471 -36.6144 -6.96069 -39.1886 22.9628 TIMING: 45086000 CPU: 59351.3, 0.0092567/step Wall: 59351.3, 0.0092567/step, 12.6354 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45086000 1921.4146 10537.2075 6872.0213 93.5451 -81480.4740 618.0986 0.0000 0.0000 24291.9316 -37146.2554 308.7050 -61438.1869 -36964.2493 309.3749 -129.2668 -114.5550 350398.3731 6.0145 5.6363 PRESSURE: 45086500 -709.284 -61.1669 164.189 -61.1669 -351.709 -187.112 164.189 -187.112 -86.6124 GPRESSURE: 45086500 -683.618 -178.388 255.285 14.1768 -292.761 1.10716 32.9516 -212.359 -122.692 PRESSAVG: 45086500 -44.3998 -25.5921 14.3022 -25.5921 93.4497 17.5036 14.3022 17.5036 -1.48658 GPRESSAVG: 45086500 -45.2366 -26.1695 13.5588 -25.6455 92.5635 17.7494 15.065 18.216 -1.73063 TIMING: 45086500 CPU: 59356, 0.00924926/step Wall: 59356, 0.00924926/step, 12.624 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45086500 1950.6451 10468.5218 6841.3627 84.0661 -81292.4250 447.1767 0.0000 0.0000 24413.7561 -37086.8965 310.2532 -61500.6525 -36910.9288 310.1276 -382.5353 -366.3571 349702.5024 15.8545 15.1987 PRESSURE: 45087000 -211.517 -75.4207 -230.595 -75.4207 30.1582 51.0258 -230.595 51.0258 -7.94786 GPRESSURE: 45087000 -239.637 -11.4142 -195.816 -164.634 46.8897 138.033 -96.7009 198.099 -2.19479 PRESSAVG: 45087000 -71.2673 -10.8422 -21.9632 -10.8422 38.0183 -39.8666 -21.9632 -39.8666 -26.7402 GPRESSAVG: 45087000 -72.0377 -10.6786 -19.7771 -10.216 37.01 -40.8265 -22.0193 -37.7589 -27.6646 TIMING: 45087000 CPU: 59360.6, 0.00925945/step Wall: 59360.6, 0.00925945/step, 12.6366 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45087000 1856.8578 10385.8459 6928.4181 85.5501 -81765.0595 846.2388 0.0000 0.0000 24657.9732 -37004.1757 313.3567 -61662.1488 -36817.8509 309.6656 -63.1021 -64.9807 351570.0949 -19.9964 -20.8974 LDB: ============= START OF LOAD BALANCING ============== 59365.8 LDB: ============== END OF LOAD BALANCING =============== 59365.8 LDB: =============== DONE WITH MIGRATION ================ 59365.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59366.2 LDB: Largest compute 454 load 0.041663 is 12.7% of average load 0.328797 LDB: Average compute 0.011214 is 3.4% of average load 0.328797 LDB: TIME 59366.2 LOAD: AVG 0.328797 MAX 0.356753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59366.2 LOAD: AVG 0.328797 MAX 0.356753 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59366.2 LOAD: AVG 0.328797 MAX 0.346497 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59366.2 LDB: =============== DONE WITH MIGRATION ================ 59366.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45087500 87.6388 -196.696 -493.476 -196.696 3.80717 180.151 -493.476 180.151 -156.007 GPRESSURE: 45087500 118.046 -178.672 -345.138 105.148 21.6755 88.1946 -464.731 311.186 -151.114 PRESSAVG: 45087500 -37.018 30.5357 -33.7555 30.5357 27.5989 -68.7689 -33.7555 -68.7689 1.58429 GPRESSAVG: 45087500 -37.3054 30.901 -34.0544 29.3293 26.919 -68.1216 -34.7243 -67.5857 0.89413 TIMING: 45087500 CPU: 59365.2, 0.00930123/step Wall: 59365.2, 0.00930123/step, 12.6923 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45087500 1889.4022 10499.7183 6875.4047 95.4535 -81460.2997 462.0928 0.0000 0.0000 24439.1158 -37199.1124 310.5755 -61638.2283 -37013.0484 309.4711 -21.5203 -3.7974 351772.2635 -2.6116 -3.1641 PRESSURE: 45088000 337.392 -308.841 -244.069 -308.841 217.446 149.306 -244.069 149.306 194.948 GPRESSURE: 45088000 399.308 -405.67 -249.401 -277.393 159.419 14.3609 -301.745 -19.658 241.253 PRESSAVG: 45088000 -19.7801 3.8424 -20.9873 3.8424 -55.9435 -6.14308 -20.9873 -6.14308 31.7264 GPRESSAVG: 45088000 -19.3586 1.88798 -21.4948 3.80534 -54.492 -6.58844 -20.1048 -3.79325 30.4491 TIMING: 45088000 CPU: 59369.9, 0.00928043/step Wall: 59369.9, 0.00928043/step, 12.6626 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45088000 1910.0347 10659.3944 6859.3590 94.7990 -81730.8658 878.8220 0.0000 0.0000 24357.6788 -36970.7779 309.5406 -61328.4567 -36792.6675 309.5255 249.9285 266.6597 351411.9498 -14.6657 -14.4672 PRESSURE: 45088500 -160.429 42.2583 -133.008 42.2583 4.5262 696.748 -133.008 696.748 37.4339 GPRESSURE: 45088500 -180.809 -34.3003 -227.924 58.8272 145.406 549.788 35.9194 521.157 -0.391849 PRESSAVG: 45088500 -9.8681 -26.8884 -5.4588 -26.8884 -1.14435 -29.5723 -5.4588 -29.5723 8.93823 GPRESSAVG: 45088500 -10.2823 -25.4291 -5.79709 -27.6717 0.161904 -28.8006 -5.04236 -29.3146 8.27854 TIMING: 45088500 CPU: 59374.5, 0.00927309/step Wall: 59374.5, 0.00927309/step, 12.6513 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45088500 1922.3803 10393.2687 6911.0723 92.8693 -81563.9278 686.3205 0.0000 0.0000 24357.7230 -37200.2935 309.5411 -61558.0166 -37017.3210 310.3039 -39.4896 -11.9316 351906.6659 -0.6914 -0.6140 LDB: ============= START OF LOAD BALANCING ============== 59380.7 LDB: ============== END OF LOAD BALANCING =============== 59380.7 LDB: =============== DONE WITH MIGRATION ================ 59380.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59381.1 LDB: Largest compute 454 load 0.044671 is 13.6% of average load 0.328009 LDB: Average compute 0.011178 is 3.4% of average load 0.328009 LDB: TIME 59381.1 LOAD: AVG 0.328009 MAX 0.353876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59381.1 LOAD: AVG 0.328009 MAX 0.353876 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59381.1 LOAD: AVG 0.328009 MAX 0.345417 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59381.1 LDB: =============== DONE WITH MIGRATION ================ 59381.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45089000 172.934 139.599 -120.597 139.599 448.502 -315.834 -120.597 -315.834 560.152 GPRESSURE: 45089000 234.815 121.05 -82.6581 308.392 450.989 -336.579 -105.058 -1.45948 552.623 PRESSAVG: 45089000 -10.0799 -8.01861 -32.5713 -8.01861 24.1217 28.0916 -32.5713 28.0916 -15.5661 GPRESSAVG: 45089000 -9.21463 -7.70479 -32.3946 -8.43034 24.2394 28.9703 -35.1829 26.7711 -14.4828 TIMING: 45089000 CPU: 59379.2, 0.00930638/step Wall: 59379.2, 0.00930637/step, 12.6954 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45089000 1877.5257 10366.8001 6904.7948 91.8811 -81381.7995 649.7203 0.0000 0.0000 24543.4459 -36947.6316 311.9013 -61491.0775 -36762.9582 309.7101 393.8624 412.8088 351257.2590 -0.5081 0.1807 PRESSURE: 45089500 49.866 -152.544 178.099 -152.544 131.734 -41.8144 178.099 -41.8144 -363.463 GPRESSURE: 45089500 139.911 -152.223 54.4481 -197.814 190.392 -41.7047 233.747 -115.785 -447.378 PRESSAVG: 45089500 -8.94316 -17.8519 6.88801 -17.8519 5.39938 -21.7913 6.88801 -21.7913 -13.9883 GPRESSAVG: 45089500 -8.3182 -18.5675 8.97256 -19.3803 4.64532 -23.124 5.11443 -22.6858 -14.6401 TIMING: 45089500 CPU: 59383.8, 0.00921803/step Wall: 59383.8, 0.00921803/step, 12.5737 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45089500 1904.8896 10436.7774 6846.0642 90.0278 -81428.9722 778.4657 0.0000 0.0000 24381.3414 -36991.4062 309.8413 -61372.7476 -36817.9211 310.4108 -60.6211 -39.0251 351900.6785 -5.8440 -6.1043 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 -530.599 -172.51 67.8562 -172.51 -269.95 147.228 67.8562 147.228 138.862 GPRESSURE: 45090000 -627.616 -239.122 13.1468 -51.5094 -86.4997 143.757 88.0341 157.901 97.3427 PRESSAVG: 45090000 -20.2447 29.9508 -27.5667 29.9508 38.8142 -41.2048 -27.5667 -41.2048 19.2496 GPRESSAVG: 45090000 -19.7 30.1817 -26.9167 31.4735 39.6517 -39.1402 -26.6403 -41.3111 19.0533 TIMING: 45090000 CPU: 59388.5, 0.00938936/step Wall: 59388.5, 0.00938936/step, 12.806 hours remaining, 3914.058594 MB of memory 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 1965.2732 10612.2397 6877.5661 103.6962 -81060.9432 458.6964 0.0000 0.0000 24491.9183 -36551.5534 311.2465 -61043.4717 -36384.4224 310.7971 -220.5624 -205.5911 351827.4253 12.6064 13.0017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45090000 PRESSURE: 45090500 178.527 -21.3059 63.6543 -21.3059 149.474 24.1614 63.6543 24.1614 340.308 GPRESSURE: 45090500 354.214 -46.3902 115.959 69.9672 19.0278 38.9814 24.1244 -19.8266 386.439 PRESSAVG: 45090500 -45.5625 -10.8449 -19.7394 -10.8449 37.2925 -43.3089 -19.7394 -43.3089 -3.16347 GPRESSAVG: 45090500 -46.0447 -10.6932 -18.6869 -12.1313 37.0931 -42.0009 -18.7077 -43.2927 -2.81686 TIMING: 45090500 CPU: 59393.1, 0.00932075/step Wall: 59393.1, 0.00932075/step, 12.7112 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45090500 1843.2436 10487.8457 6865.3732 97.7922 -81280.5529 703.3742 0.0000 0.0000 24435.9291 -36846.9949 310.5350 -61282.9240 -36675.3166 311.2849 222.7696 253.2269 350132.9167 -3.8111 -3.9228 LDB: ============= START OF LOAD BALANCING ============== 59395.6 LDB: ============== END OF LOAD BALANCING =============== 59395.6 LDB: =============== DONE WITH MIGRATION ================ 59395.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59396 LDB: Largest compute 454 load 0.043784 is 13.3% of average load 0.328070 LDB: Average compute 0.011235 is 3.4% of average load 0.328070 LDB: TIME 59396 LOAD: AVG 0.32807 MAX 0.360089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59396 LOAD: AVG 0.32807 MAX 0.360089 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59396 LOAD: AVG 0.32807 MAX 0.345706 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59396 LDB: =============== DONE WITH MIGRATION ================ 59396 Info: useSync: 1 useProxySync: 0 PRESSURE: 45091000 476.129 49.8727 155.212 49.8727 262.103 364.783 155.212 364.783 390.263 GPRESSURE: 45091000 308.4 -12.8326 165.063 145.547 456.593 304.609 260.462 320.307 422.228 PRESSAVG: 45091000 -37.6219 -46.8844 65.2628 -46.8844 68.0114 -14.6166 65.2628 -14.6166 -1.334 GPRESSAVG: 45091000 -37.059 -45.1191 64.8916 -47.6584 70.0918 -15.2787 66.5511 -14.0368 -0.860548 TIMING: 45091000 CPU: 59397.8, 0.00930973/step Wall: 59397.8, 0.00930972/step, 12.6948 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45091000 1845.7124 10397.9828 6884.7364 85.2878 -81550.3064 845.8044 0.0000 0.0000 24476.2626 -37014.5200 311.0475 -61490.7826 -36841.3328 311.0896 376.1649 395.7405 351344.4082 9.6852 10.7241 PRESSURE: 45091500 336.387 62.5008 -127.515 62.5008 180.472 31.3969 -127.515 31.3969 579.522 GPRESSURE: 45091500 232.784 52.7955 -329.874 132.961 328.456 29.7225 60.6131 2.20633 623.234 PRESSAVG: 45091500 -19.8164 -22.8194 3.62801 -22.8194 2.41186 42.2228 3.62801 42.2228 10.2342 GPRESSAVG: 45091500 -17.9158 -25.5277 2.95398 -23.7187 2.35098 40.0962 2.90338 42.8187 11.9959 TIMING: 45091500 CPU: 59402.4, 0.0092408/step Wall: 59402.4, 0.0092408/step, 12.5996 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45091500 1952.4039 10520.0660 6905.5699 86.0453 -81471.0540 731.6016 0.0000 0.0000 24290.9200 -36984.4473 308.6922 -61275.3673 -36818.1288 309.7491 365.4602 394.8246 350222.0379 -2.3901 -1.1896 PRESSURE: 45092000 -218.471 -36.0225 -94.6918 -36.0225 -172.757 -12.2448 -94.6918 -12.2448 363.488 GPRESSURE: 45092000 -99.4605 35.4213 -175.065 -47.8773 -59.0994 -36.5404 -233.227 -238.383 241.513 PRESSAVG: 45092000 -46.6182 -63.5161 26.3156 -63.5161 -0.529933 -0.109078 26.3156 -0.109078 23.9764 GPRESSAVG: 45092000 -46.638 -63.5858 26.1634 -60.3372 0.0305117 -0.444866 25.8847 0.134631 23.1129 TIMING: 45092000 CPU: 59407, 0.0092608/step Wall: 59407, 0.0092608/step, 12.6256 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45092000 1902.5419 10477.7985 6879.7866 85.0794 -81577.0620 653.1211 0.0000 0.0000 24379.6879 -37199.0467 309.8202 -61578.7346 -37027.2382 310.1787 -9.2467 27.6510 349186.7011 -7.7239 -7.8315 LDB: ============= START OF LOAD BALANCING ============== 59410.4 LDB: ============== END OF LOAD BALANCING =============== 59410.4 LDB: =============== DONE WITH MIGRATION ================ 59410.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59410.8 LDB: Largest compute 3084 load 0.041341 is 12.6% of average load 0.328860 LDB: Average compute 0.011234 is 3.4% of average load 0.328860 LDB: TIME 59410.8 LOAD: AVG 0.32886 MAX 0.352213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59410.8 LOAD: AVG 0.32886 MAX 0.352213 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59410.8 LOAD: AVG 0.32886 MAX 0.346287 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59410.8 LDB: =============== DONE WITH MIGRATION ================ 59410.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45092500 88.4626 -61.1456 -138.907 -61.1456 -56.0186 292.834 -138.907 292.834 -378.142 GPRESSURE: 45092500 111.523 -105.861 -37.0361 -9.6322 -42.3755 182.302 -215.922 249.863 -338.567 PRESSAVG: 45092500 -73.9002 -5.76303 -0.297931 -5.76303 -4.99056 71.5723 -0.297931 71.5723 -34.7673 GPRESSAVG: 45092500 -72.8041 -7.01908 1.19086 -5.33334 -6.53106 71.0271 1.68981 68.1773 -33.5849 TIMING: 45092500 CPU: 59411.7, 0.00925283/step Wall: 59411.7, 0.00925283/step, 12.6134 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45092500 1904.8834 10404.0337 6884.3436 99.6475 -81289.4365 576.7715 0.0000 0.0000 24238.8954 -37180.8614 308.0310 -61419.7569 -37004.4680 309.7243 -115.2327 -89.8066 351498.5375 -37.8860 -37.6400 PRESSURE: 45093000 131.695 -130.96 -199.3 -130.96 -165.776 -99.2047 -199.3 -99.2047 -47.9313 GPRESSURE: 45093000 74.1917 -168.942 -166.409 21.1238 -154.455 -125.71 -244.939 -258.736 118.346 PRESSAVG: 45093000 -76.7362 51.1972 48.2862 51.1972 67.668 -4.37794 48.2862 -4.37794 -2.56497 GPRESSAVG: 45093000 -75.5844 50.5961 48.3791 50.7919 66.7502 -3.81782 49.8391 -4.62102 -1.77958 TIMING: 45093000 CPU: 59416.3, 0.0092373/step Wall: 59416.3, 0.0092373/step, 12.591 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45093000 1931.4697 10414.0496 6894.7094 85.1065 -81799.3027 952.6435 0.0000 0.0000 24186.0796 -37335.2445 307.3598 -61521.3241 -37166.4590 309.2176 -27.3372 12.6944 350333.2125 -3.8777 -3.5379 PRESSURE: 45093500 -296.663 -78.4028 -70.6557 -78.4028 -414.581 -12.7033 -70.6557 -12.7033 450.895 GPRESSURE: 45093500 -150.587 -92.2744 -83.7433 -164.81 -506.336 103.961 -74.0872 -85.8209 386.738 PRESSAVG: 45093500 -65.7553 -39.8419 18.6307 -39.8419 34.374 8.53907 18.6307 8.53907 16.4504 GPRESSAVG: 45093500 -64.1358 -37.5669 17.1706 -43.4995 34.3945 7.76529 20.2751 8.99979 17.0286 TIMING: 45093500 CPU: 59420.9, 0.00918155/step Wall: 59420.9, 0.00918155/step, 12.5137 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45093500 1911.6671 10460.7935 6924.5182 87.9733 -81298.6705 586.3151 0.0000 0.0000 24677.0471 -36650.3561 313.5991 -61327.4032 -36474.0237 308.9420 -86.7832 -90.0616 350291.7832 -4.9770 -4.2376 LDB: ============= START OF LOAD BALANCING ============== 59425.2 LDB: ============== END OF LOAD BALANCING =============== 59425.2 LDB: =============== DONE WITH MIGRATION ================ 59425.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59425.5 LDB: Largest compute 3083 load 0.043391 is 13.2% of average load 0.328545 LDB: Average compute 0.011202 is 3.4% of average load 0.328545 LDB: TIME 59425.5 LOAD: AVG 0.328545 MAX 0.350479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59425.5 LOAD: AVG 0.328545 MAX 0.350479 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59425.5 LOAD: AVG 0.328545 MAX 0.345982 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59425.5 LDB: =============== DONE WITH MIGRATION ================ 59425.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45094000 -637.565 -121.372 160.674 -121.372 -399.628 -280.388 160.674 -280.388 260.545 GPRESSURE: 45094000 -663.901 -93.4685 187.035 -183.334 -549.11 -268.045 184.951 -374.041 508.528 PRESSAVG: 45094000 -86.8911 -30.9961 36.5147 -30.9961 38.8774 8.5871 36.5147 8.5871 -22.4048 GPRESSAVG: 45094000 -86.8696 -32.2139 38.517 -30.078 38.2932 8.34628 36.6572 10.6972 -21.4915 TIMING: 45094000 CPU: 59425.5, 0.00920696/step Wall: 59425.5, 0.00920696/step, 12.547 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45094000 1863.1329 10513.7924 6931.7722 83.0315 -81243.1051 436.9762 0.0000 0.0000 24451.3820 -36963.0178 310.7313 -61414.3999 -36794.1943 310.2544 -258.8827 -234.8278 350929.9898 -23.4728 -23.3559 PRESSURE: 45094500 -351.732 -113.533 -51.9492 -113.533 -307.744 332.191 -51.9492 332.191 120.265 GPRESSURE: 45094500 -199.532 4.11177 -121.134 -159.289 -376.269 184.369 -113.161 206.956 117.947 PRESSAVG: 45094500 -21.3758 -1.12432 -23.5855 -1.12432 12.1913 58.9906 -23.5855 58.9906 10.9089 GPRESSAVG: 45094500 -22.4616 -0.643721 -23.1969 -2.72366 10.8511 59.6986 -22.7972 59.2941 10.7129 TIMING: 45094500 CPU: 59430.1, 0.00920815/step Wall: 59430.1, 0.00920815/step, 12.5474 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45094500 1834.3786 10456.1222 6914.9274 97.2802 -81490.0855 613.6558 0.0000 0.0000 24561.1150 -37012.6063 312.1258 -61573.7213 -36831.2089 310.2297 -179.7370 -152.6181 351098.1132 0.5748 -0.2992 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 311.656 -172.096 14.1893 -172.096 -384.352 17.3491 14.1893 17.3491 -453.709 GPRESSURE: 45095000 202.148 -143.208 -58.7827 -210.895 -132.407 146.096 3.31463 -93.2025 -491.004 PRESSAVG: 45095000 -68.6626 -28.5332 -54.3794 -28.5332 29.5348 27.891 -54.3794 27.891 1.86884 GPRESSAVG: 45095000 -67.2312 -29.0974 -55.017 -29.1927 29.7015 26.9495 -52.9097 27.3388 2.10082 TIMING: 45095000 CPU: 59434.7, 0.00928296/step Wall: 59434.7, 0.00928296/step, 12.648 hours remaining, 3914.058594 MB of memory 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 1927.7954 10441.9890 6915.3846 82.3385 -81316.5351 485.3298 0.0000 0.0000 24463.0196 -37000.6782 310.8792 -61463.6978 -36820.4107 310.3985 -175.4685 -140.4209 350454.4128 -12.4197 -11.8096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45095000 LDB: ============= START OF LOAD BALANCING ============== 59440 LDB: ============== END OF LOAD BALANCING =============== 59440 LDB: =============== DONE WITH MIGRATION ================ 59440 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59440.4 LDB: Largest compute 454 load 0.044058 is 13.4% of average load 0.329017 LDB: Average compute 0.011259 is 3.4% of average load 0.329017 LDB: TIME 59440.4 LOAD: AVG 0.329017 MAX 0.361437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59440.4 LOAD: AVG 0.329017 MAX 0.361437 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59440.4 LOAD: AVG 0.329017 MAX 0.346686 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59440.4 LDB: =============== DONE WITH MIGRATION ================ 59440.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45095500 -163.881 -79.3277 178.124 -79.3277 202.331 -280.567 178.124 -280.567 475.336 GPRESSURE: 45095500 -161.507 8.12538 136.166 -109.207 312.534 -305.484 66.7584 -201.341 310.576 PRESSAVG: 45095500 -69.682 10.6921 11.4126 10.6921 32.0548 24.3521 11.4126 24.3521 -3.64178 GPRESSAVG: 45095500 -71.4031 9.89629 13.9251 12.2828 31.2477 24.1398 9.48792 24.5749 -4.34329 TIMING: 45095500 CPU: 59439.4, 0.00935153/step Wall: 59439.4, 0.00935152/step, 12.7402 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45095500 1856.8069 10478.5865 6949.4005 89.3051 -81237.1460 524.1557 0.0000 0.0000 24401.2378 -36937.6535 310.0941 -61338.8913 -36764.6325 310.5447 171.2619 153.8674 348799.5228 -13.7563 -14.8329 PRESSURE: 45096000 -53.3681 41.9917 88.0955 41.9917 157.617 245.518 88.0955 245.518 -134.855 GPRESSURE: 45096000 -58.6096 248.61 56.1627 77.597 246.481 266.408 -52.1462 187.523 -175.228 PRESSAVG: 45096000 -104.98 -0.135902 37.1979 -0.135902 93.4936 -2.39281 37.1979 -2.39281 -16.645 GPRESSAVG: 45096000 -105.606 1.88284 37.1856 -0.0388552 94.0901 -2.89657 35.9437 -1.73797 -15.6256 TIMING: 45096000 CPU: 59444.1, 0.00928811/step Wall: 59444.1, 0.00928811/step, 12.6525 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45096000 1894.3490 10531.2635 6889.1003 77.1750 -81673.4571 703.8154 0.0000 0.0000 24495.9040 -37081.8499 311.2971 -61577.7539 -36901.5302 310.7378 -10.2020 4.2147 349411.7401 -9.3772 -9.0472 PRESSURE: 45096500 -9.38357 -236.952 186.614 -236.952 -896.733 360.547 186.614 360.547 73.555 GPRESSURE: 45096500 -60.0958 -122.283 180.89 -384.246 -756.693 268.971 111.605 368.675 61.354 PRESSAVG: 45096500 -47.2733 5.11227 9.05816 5.11227 96.8517 -12.9204 9.05816 -12.9204 4.41858 GPRESSAVG: 45096500 -46.4949 5.30651 7.88869 5.54147 97.5406 -12.8931 9.51464 -11.7562 5.09854 TIMING: 45096500 CPU: 59448.7, 0.00924488/step Wall: 59448.7, 0.00924488/step, 12.5923 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45096500 1965.8284 10336.4717 6899.5371 90.3001 -81374.4721 657.1042 0.0000 0.0000 24308.2009 -37117.0296 308.9118 -61425.2305 -36940.0597 311.0577 -277.5205 -251.8117 351158.6267 17.9990 18.7147 LDB: ============= START OF LOAD BALANCING ============== 59454.9 LDB: ============== END OF LOAD BALANCING =============== 59454.9 LDB: =============== DONE WITH MIGRATION ================ 59454.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59455.2 LDB: Largest compute 454 load 0.043049 is 13.1% of average load 0.327524 LDB: Average compute 0.011222 is 3.4% of average load 0.327524 LDB: TIME 59455.2 LOAD: AVG 0.327524 MAX 0.35138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59455.2 LOAD: AVG 0.327524 MAX 0.35138 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59455.2 LOAD: AVG 0.327524 MAX 0.344976 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59455.2 LDB: =============== DONE WITH MIGRATION ================ 59455.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45097000 317.74 164.545 387.363 164.545 257.882 -120.754 387.363 -120.754 -229.755 GPRESSURE: 45097000 317.555 1.80243 361.47 383.384 393.266 -206.68 234.738 -146.351 -306.279 PRESSAVG: 45097000 -46.7006 -17.1993 26.963 -17.1993 41.692 11.4576 26.963 11.4576 -3.59686 GPRESSAVG: 45097000 -46.3716 -18.7721 27.4976 -16.388 42.5837 13.6403 25.4388 10.0352 -3.51623 TIMING: 45097000 CPU: 59453.3, 0.00931908/step Wall: 59453.3, 0.00931908/step, 12.6921 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45097000 1923.8260 10517.4431 6822.8218 108.8359 -81685.4600 691.6198 0.0000 0.0000 24593.9972 -37026.9162 312.5437 -61620.9134 -36848.5610 310.3658 115.2890 134.8475 350174.2999 -2.8685 -2.4347 PRESSURE: 45097500 -729.605 -393.373 -307.14 -393.373 166.219 99.3353 -307.14 99.3353 -228.52 GPRESSURE: 45097500 -639.769 -466.002 -214.148 -475.985 105.2 67.1201 -442.24 -19.9432 -239.653 PRESSAVG: 45097500 -13.7471 -23.1368 17.5674 -23.1368 -10.9568 -30.3963 17.5674 -30.3963 -13.15 GPRESSAVG: 45097500 -13.1866 -22.5913 17.0783 -22.3766 -11.9466 -31.8332 18.2304 -29.7004 -12.5312 TIMING: 45097500 CPU: 59458, 0.00924946/step Wall: 59458, 0.00924946/step, 12.596 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45097500 1857.4908 10538.6852 6841.7921 80.2677 -81261.9958 435.5235 0.0000 0.0000 24434.7556 -37073.4809 310.5201 -61508.2365 -36891.8779 310.3047 -263.9687 -258.0740 350517.6178 -12.6180 -12.5548 PRESSURE: 45098000 -61.963 71.3437 -239.895 71.3437 235.413 46.1996 -239.895 46.1996 -279.225 GPRESSURE: 45098000 -42.5833 74.7247 -203.988 84.616 352.081 36.6083 -168.671 -137.147 -273.058 PRESSAVG: 45098000 -21.6026 4.48293 57.0154 4.48293 94.1662 28.8793 57.0154 28.8793 -7.4216 GPRESSAVG: 45098000 -22.0182 4.67779 57.7716 1.23888 94.9915 30.5495 56.8144 25.9161 -8.07884 TIMING: 45098000 CPU: 59462.6, 0.00927007/step Wall: 59462.6, 0.00927007/step, 12.6227 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45098000 1947.4955 10399.2948 6915.7261 72.7873 -81310.2955 545.4547 0.0000 0.0000 24204.8988 -37224.6382 307.5990 -61429.5370 -37041.8283 309.7865 -35.2583 12.1466 350696.8466 21.7140 21.6315 PRESSURE: 45098500 -209.481 -265.117 144.042 -265.117 -315.98 10.9758 144.042 10.9758 -104.937 GPRESSURE: 45098500 -118.332 -175.666 74.1715 -167.74 -393.234 45.4787 353.353 -69.1014 -31.2731 PRESSAVG: 45098500 -23.5676 -55.9195 65.6044 -55.9195 58.3504 38.0131 65.6044 38.0131 6.76946 GPRESSAVG: 45098500 -24.1501 -54.5256 65.7713 -56.636 59.0476 34.8931 67.2196 39.221 4.58328 TIMING: 45098500 CPU: 59467.2, 0.0092926/step Wall: 59467.2, 0.0092926/step, 12.6521 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45098500 1878.4794 10385.6913 6845.0411 85.9423 -81370.0976 652.1283 0.0000 0.0000 24250.9251 -37271.8902 308.1839 -61522.8153 -37093.2257 309.0368 -210.1329 -180.9466 351095.1236 13.8508 13.1603 LDB: ============= START OF LOAD BALANCING ============== 59469.7 LDB: ============== END OF LOAD BALANCING =============== 59469.7 LDB: =============== DONE WITH MIGRATION ================ 59469.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59470.1 LDB: Largest compute 454 load 0.046904 is 14.3% of average load 0.327683 LDB: Average compute 0.011187 is 3.4% of average load 0.327683 LDB: TIME 59470.1 LOAD: AVG 0.327683 MAX 0.35089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59470.1 LOAD: AVG 0.327683 MAX 0.35089 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59470.1 LOAD: AVG 0.327683 MAX 0.345357 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59470.1 LDB: =============== DONE WITH MIGRATION ================ 59470.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45099000 604.946 -200.788 45.5973 -200.788 -274.979 -126.743 45.5973 -126.743 -288.474 GPRESSURE: 45099000 515.724 -64.929 91.9632 -178.513 -211.513 -144.143 43.3481 -64.1286 -224.025 PRESSAVG: 45099000 -38.3435 -21.7108 8.93571 -21.7108 26.2242 -0.420078 8.93571 -0.420078 11.2601 GPRESSAVG: 45099000 -37.2801 -24.1391 7.12331 -21.3696 26.9494 3.00322 9.16309 0.168591 9.21396 TIMING: 45099000 CPU: 59471.9, 0.00927032/step Wall: 59471.9, 0.00927032/step, 12.6205 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45099000 1852.4269 10481.9281 6871.7876 89.7481 -81235.4177 517.1216 0.0000 0.0000 24335.6296 -37086.7757 309.2603 -61422.4053 -36911.7238 308.2886 13.8308 26.7286 351386.8172 -0.2864 -0.3723 PRESSURE: 45099500 -361.851 -193.668 -55.2593 -193.668 -281.292 -278.777 -55.2593 -278.777 -390.516 GPRESSURE: 45099500 -383.452 -64.1389 16.904 -276.274 -362.917 -205.864 -52.0819 -286.783 -237.065 PRESSAVG: 45099500 -10.9309 -18.185 -14.8261 -18.185 33.5206 -9.08618 -14.8261 -9.08618 -0.11278 GPRESSAVG: 45099500 -10.3082 -17.7699 -14.795 -17.9122 32.8382 -7.23351 -13.9285 -10.4292 0.711055 TIMING: 45099500 CPU: 59476.5, 0.00930011/step Wall: 59476.5, 0.00930011/step, 12.6598 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45099500 1889.2326 10461.7861 6935.9889 88.6903 -81259.4188 447.4381 0.0000 0.0000 24056.8550 -37379.4278 305.7176 -61436.2829 -37196.4296 308.5995 -344.5533 -327.8115 350130.9025 7.4923 7.7470 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 149.381 -214.826 -231.747 -214.826 137.931 -85.6671 -231.747 -85.6671 160.598 GPRESSURE: 45100000 221.738 -210.748 -321.824 -297.526 146.665 -136.794 -291.641 -95.4395 174.508 PRESSAVG: 45100000 -51.6926 -19.996 8.33121 -19.996 31.1836 -17.8532 8.33121 -17.8532 -37.5293 GPRESSAVG: 45100000 -50.7775 -22.0088 7.61155 -20.0475 31.3976 -20.6311 9.57063 -17.1914 -36.515 TIMING: 45100000 CPU: 59481.2, 0.00928303/step Wall: 59481.2, 0.00928303/step, 12.6352 hours remaining, 3914.058594 MB of memory 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 1815.4486 10445.9471 6929.0490 85.7620 -81363.1842 551.6524 0.0000 0.0000 24443.0639 -37092.2610 310.6256 -61535.3250 -36908.0422 309.2697 149.3032 180.9701 350019.6503 -19.3461 -18.6316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45100000 LDB: ============= START OF LOAD BALANCING ============== 59484.6 LDB: ============== END OF LOAD BALANCING =============== 59484.6 LDB: =============== DONE WITH MIGRATION ================ 59484.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59484.9 LDB: Largest compute 454 load 0.045691 is 13.9% of average load 0.328714 LDB: Average compute 0.011211 is 3.4% of average load 0.328714 LDB: TIME 59484.9 LOAD: AVG 0.328714 MAX 0.362785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59484.9 LOAD: AVG 0.328714 MAX 0.362785 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59484.9 LOAD: AVG 0.328714 MAX 0.346117 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59484.9 LDB: =============== DONE WITH MIGRATION ================ 59484.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45100500 164.592 -90.7154 -59.5068 -90.7154 439.122 82.2251 -59.5068 82.2251 -97.6568 GPRESSURE: 45100500 238.194 76.9572 84.4366 -56.3049 434.328 -37.3625 -162.334 93.3344 -67.257 PRESSAVG: 45100500 -67.4486 -15.1141 17.1291 -15.1141 -13.1932 -13.4177 17.1291 -13.4177 20.2566 GPRESSAVG: 45100500 -66.0925 -15.1655 16.6948 -14.6921 -14.4563 -12.004 17.7903 -13.3617 19.2849 TIMING: 45100500 CPU: 59485.8, 0.00926719/step Wall: 59485.8, 0.00926719/step, 12.6124 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45100500 1916.5737 10209.0385 6881.2201 90.8355 -81593.3368 752.0634 0.0000 0.0000 24187.6505 -37555.9551 307.3798 -61743.6056 -37370.6560 309.4988 168.6856 201.7548 350328.8937 -20.1284 -20.4213 PRESSURE: 45101000 -275.267 87.9176 274.504 87.9176 96.8194 -13.7243 274.504 -13.7243 -151.734 GPRESSURE: 45101000 -214.735 -54.8594 112.519 110.854 67.9461 -102.81 208.424 -27.2272 -138.526 PRESSAVG: 45101000 -55.8418 -27.3985 85.0008 -27.3985 85.5172 2.00071 85.0008 2.00071 32.5101 GPRESSAVG: 45101000 -57.483 -26.9683 85.8095 -26.6021 86.1292 0.0732419 86.8412 1.13631 31.7371 TIMING: 45101000 CPU: 59490.4, 0.00926522/step Wall: 59490.4, 0.00926522/step, 12.6084 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45101000 1853.4366 10340.8821 6892.1439 107.0087 -81336.4235 433.8882 0.0000 0.0000 24473.0491 -37236.0150 311.0067 -61709.0640 -37060.4420 309.1520 -110.0603 -95.1049 349878.5986 20.7285 20.1278 PRESSURE: 45101500 357.188 28.427 -136.392 28.427 301.195 -80.6302 -136.392 -80.6302 7.02187 GPRESSURE: 45101500 336.311 85.0382 -26.6377 51.9051 418.515 59.3963 32.4835 -128.93 -49.7792 PRESSAVG: 45101500 11.1895 20.8208 -3.3567 20.8208 41.0845 -59.2846 -3.3567 -59.2846 4.08792 GPRESSAVG: 45101500 12.568 19.7171 -4.09272 20.3957 39.3782 -57.6285 -1.53378 -59.0312 4.71901 TIMING: 45101500 CPU: 59495, 0.00922768/step Wall: 59495, 0.00922768/step, 12.5561 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45101500 1930.6987 10443.6498 6957.9487 89.1973 -81238.7595 563.8497 0.0000 0.0000 24183.7647 -37069.6506 307.3304 -61253.4153 -36893.8454 308.9680 221.8017 235.0156 350254.5791 18.7873 18.8884 LDB: ============= START OF LOAD BALANCING ============== 59499.4 LDB: ============== END OF LOAD BALANCING =============== 59499.4 LDB: =============== DONE WITH MIGRATION ================ 59499.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59499.7 LDB: Largest compute 3083 load 0.043731 is 13.3% of average load 0.328982 LDB: Average compute 0.011242 is 3.4% of average load 0.328982 LDB: TIME 59499.7 LOAD: AVG 0.328982 MAX 0.357703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59499.7 LOAD: AVG 0.328982 MAX 0.357703 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59499.7 LOAD: AVG 0.328982 MAX 0.346863 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59499.7 LDB: =============== DONE WITH MIGRATION ================ 59499.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45102000 -81.0479 -69.4949 59.1816 -69.4949 207.494 9.96824 59.1816 9.96824 -409.288 GPRESSURE: 45102000 -71.6847 -75.5074 268.116 15.1388 354.928 -42.6512 125.288 -25.9696 -511.892 PRESSAVG: 45102000 -7.7341 -47.0861 1.87597 -47.0861 102.68 -58.7454 1.87597 -58.7454 -9.71674 GPRESSAVG: 45102000 -8.93064 -47.6683 3.38652 -48.467 104.956 -62.1904 1.77258 -56.6117 -9.45764 TIMING: 45102000 CPU: 59499.7, 0.00929547/step Wall: 59499.7, 0.00929547/step, 12.647 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45102000 1948.0034 10470.5070 6923.7412 84.1738 -81451.9193 627.8243 0.0000 0.0000 24372.1024 -37025.5672 309.7238 -61397.6696 -36861.5603 310.2402 -94.2809 -76.2163 350331.9610 28.4096 28.8558 PRESSURE: 45102500 121.964 198.24 -290.986 198.24 -4.29097 -71.6452 -290.986 -71.6452 236.991 GPRESSURE: 45102500 72.1669 250.126 -219.572 -25.6022 50.7541 -93.6801 -228.595 -10.3004 282.763 PRESSAVG: 45102500 -76.0414 -43.3489 -30.16 -43.3489 47.0842 -27.612 -30.16 -27.612 -3.48728 GPRESSAVG: 45102500 -75.7642 -43.7401 -30.0399 -44.0228 45.9276 -26.9472 -28.9073 -26.8435 -2.84927 TIMING: 45102500 CPU: 59504.3, 0.00928798/step Wall: 59504.3, 0.00928798/step, 12.6355 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45102500 1913.5099 10373.1594 6917.9846 86.9457 -81438.5134 567.9431 0.0000 0.0000 24463.1447 -37115.8260 310.8808 -61578.9707 -36938.7457 309.8265 118.2214 135.2281 349574.9978 -10.8148 -10.8953 PRESSURE: 45103000 -165.55 -74.8776 60.4743 -74.8776 350.31 469.542 60.4743 469.542 20.0982 GPRESSURE: 45103000 -61.9311 21.9844 204.386 -59.7059 357.924 359.554 88.6105 446.502 6.0986 PRESSAVG: 45103000 -55.5402 -41.4786 1.61619 -41.4786 21.5531 -1.96165 1.61619 -1.96165 3.81347 GPRESSAVG: 45103000 -55.1447 -41.0152 -1.76144 -42.2788 21.6168 -1.41039 0.695546 -3.41494 4.33906 TIMING: 45103000 CPU: 59509, 0.0093038/step Wall: 59509, 0.0093038/step, 12.6558 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45103000 1870.1929 10417.2032 6882.5558 94.1369 -81337.6175 633.9671 0.0000 0.0000 24487.2214 -36952.3403 311.1868 -61439.5616 -36763.0467 310.7833 68.2862 100.6973 351173.0249 -10.0579 -9.7296 LDB: ============= START OF LOAD BALANCING ============== 59514.2 LDB: ============== END OF LOAD BALANCING =============== 59514.2 LDB: =============== DONE WITH MIGRATION ================ 59514.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59514.6 LDB: Largest compute 3084 load 0.041395 is 12.5% of average load 0.330100 LDB: Average compute 0.011232 is 3.4% of average load 0.330100 LDB: TIME 59514.6 LOAD: AVG 0.3301 MAX 0.356282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59514.6 LOAD: AVG 0.3301 MAX 0.356282 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59514.6 LOAD: AVG 0.3301 MAX 0.347947 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59514.6 LDB: =============== DONE WITH MIGRATION ================ 59514.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45103500 44.0596 -95.039 196.54 -95.039 481.973 122.446 196.54 122.446 -131.125 GPRESSURE: 45103500 62.311 -118.743 184.185 -37.897 464.386 83.8259 128.416 24.3255 -38.8748 PRESSAVG: 45103500 -16.9267 -36.8004 -8.99513 -36.8004 40.7447 -33.8599 -8.99513 -33.8599 6.36066 GPRESSAVG: 45103500 -17.1763 -36.9477 -10.7888 -37.5611 40.6331 -34.5494 -8.07496 -33.6475 6.10606 TIMING: 45103500 CPU: 59513.6, 0.00929914/step Wall: 59513.6, 0.00929914/step, 12.6481 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45103500 1920.4592 10347.0417 6931.8169 96.3150 -81507.3516 705.6947 0.0000 0.0000 24438.5536 -37067.4705 310.5683 -61506.0241 -36882.2717 310.2877 131.6359 162.6075 349414.8742 10.0596 9.8543 PRESSURE: 45104000 -82.3004 36.2467 -153.755 36.2467 355.748 -475.948 -153.755 -475.948 -627.662 GPRESSURE: 45104000 -222.931 17.4167 19.4238 -94.0713 333.477 -420.173 -281.703 -260.622 -401.084 PRESSAVG: 45104000 10.3681 -15.0189 -17.5166 -15.0189 32.7984 -49.2867 -17.5166 -49.2867 -4.1075 GPRESSAVG: 45104000 10.3168 -13.7558 -16.3858 -16.5286 35.6119 -50.054 -18.0003 -49.4856 -4.36172 TIMING: 45104000 CPU: 59518.2, 0.00921072/step Wall: 59518.2, 0.00921072/step, 12.5266 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45104000 1866.9111 10365.4777 6898.5296 90.0224 -81468.5151 650.1859 0.0000 0.0000 24334.9179 -37262.4705 309.2513 -61597.3885 -37074.6503 310.2717 -118.0716 -96.8460 350503.9670 13.0197 13.8557 PRESSURE: 45104500 362.241 218.163 -467.374 218.163 -248.37 -307.544 -467.374 -307.544 361.569 GPRESSURE: 45104500 408.28 286.885 -604.645 132.96 -258.46 -321.951 -332.041 -307.255 386.457 PRESSAVG: 45104500 -8.40436 25.3154 -24.0943 25.3154 -4.12705 -78.1301 -24.0943 -78.1301 -5.79703 GPRESSAVG: 45104500 -5.89965 26.9927 -23.6781 25.8622 -4.75811 -79.0011 -22.0357 -80.1582 -5.0934 TIMING: 45104500 CPU: 59522.9, 0.00921676/step Wall: 59522.9, 0.00921676/step, 12.5335 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45104500 1872.8011 10335.1318 6925.2183 90.0273 -81540.1841 631.0438 0.0000 0.0000 24500.7899 -37185.1719 311.3592 -61685.9618 -37012.2955 309.6096 158.4798 178.7590 348905.4548 -6.1095 -5.2504 LDB: ============= START OF LOAD BALANCING ============== 59529 LDB: ============== END OF LOAD BALANCING =============== 59529 LDB: =============== DONE WITH MIGRATION ================ 59529 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59529.4 LDB: Largest compute 3084 load 0.044085 is 13.4% of average load 0.329645 LDB: Average compute 0.011255 is 3.4% of average load 0.329645 LDB: TIME 59529.4 LOAD: AVG 0.329645 MAX 0.355498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59529.4 LOAD: AVG 0.329645 MAX 0.355498 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59529.4 LOAD: AVG 0.329645 MAX 0.347138 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59529.4 LDB: =============== DONE WITH MIGRATION ================ 59529.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45105000 -664.807 -93.9314 -15.9618 -93.9314 -479.268 220.228 -15.9618 220.228 -141.294 GPRESSURE: 45105000 -717.475 -41.1521 80.917 -24.2438 -411.408 180.479 48.7445 186.959 -7.15409 PRESSAVG: 45105000 8.80392 2.75576 66.8791 2.75576 -10.0906 -43.9362 66.8791 -43.9362 -6.97629 GPRESSAVG: 45105000 7.89115 2.76629 66.9602 1.97593 -9.65005 -43.1607 64.26 -43.5304 -4.07549 TIMING: 45105000 CPU: 59527.5, 0.00930568/step Wall: 59527.5, 0.00930568/step, 12.6531 hours remaining, 3914.058594 MB of memory 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 1920.9513 10625.5035 6858.5245 87.0394 -81351.0944 449.6789 0.0000 0.0000 24311.5000 -37097.8968 308.9537 -61409.3968 -36923.7234 309.8596 -428.4563 -378.6791 350421.1667 -2.7543 -1.9448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45105000 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: 45105500 530.866 -82.6602 137.435 -82.6602 487.974 161.089 137.435 161.089 350.009 GPRESSURE: 45105500 595.644 -98.9315 105.062 -0.00950462 477.254 194.98 157.481 216.543 396.433 PRESSAVG: 45105500 27.8257 27.7396 121.699 27.7396 28.9498 39.3845 121.699 39.3845 -9.56483 GPRESSAVG: 45105500 28.803 29.0406 122.485 29.8307 29.8066 40.2604 121.632 38.4159 -11.5558 TIMING: 45105500 CPU: 59532.1, 0.00923068/step Wall: 59532.1, 0.00923068/step, 12.5499 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45105500 1890.8886 10460.9056 6885.0854 85.7961 -81509.8830 605.9845 0.0000 0.0000 24376.4738 -37204.7491 309.7794 -61581.2228 -37033.5956 310.3814 456.2833 489.7770 348360.0150 15.7369 15.6846 PRESSURE: 45106000 -99.096 -36.6337 203.918 -36.6337 -79.2971 -17.3233 203.918 -17.3233 -215.025 GPRESSURE: 45106000 -124.041 14.5328 243.91 -207.714 -41.9414 126.048 264.657 -166.958 -150.072 PRESSAVG: 45106000 2.07129 2.52878 46.6688 2.52878 4.93993 21.8778 46.6688 21.8778 -6.66138 GPRESSAVG: 45106000 0.6461 2.5911 46.0319 3.65525 5.36021 21.5807 46.92 22.4465 -6.5191 TIMING: 45106000 CPU: 59536.7, 0.00924453/step Wall: 59536.7, 0.00924453/step, 12.5674 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45106000 1937.4716 10471.3208 6920.8635 90.2506 -81682.0922 797.2636 0.0000 0.0000 24401.1215 -37063.8006 310.0926 -61464.9221 -36886.9454 309.3200 -131.1395 -105.3516 349618.4156 0.1166 -0.1709 PRESSURE: 45106500 96.1457 -34.4441 245.384 -34.4441 146.297 150.865 245.384 150.865 -331.229 GPRESSURE: 45106500 63.907 -122.319 125.31 -16.3299 231.324 214.907 194.041 -44.9751 -335.579 PRESSAVG: 45106500 -43.5466 -9.53159 -45.9585 -9.53159 33.5704 -36.5661 -45.9585 -36.5661 1.75059 GPRESSAVG: 45106500 -42.4702 -10.1657 -45.2565 -10.4225 35.3027 -34.7715 -47.1833 -35.7985 2.11099 TIMING: 45106500 CPU: 59541.4, 0.00924858/step Wall: 59541.4, 0.00924858/step, 12.5716 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45106500 1893.5958 10331.8902 6875.9450 85.8866 -81521.0325 645.9346 0.0000 0.0000 24227.1981 -37460.5822 307.8824 -61687.7803 -37290.3190 308.9333 -29.5955 -13.4493 349505.8501 -2.7419 -1.6855 LDB: ============= START OF LOAD BALANCING ============== 59543.8 LDB: ============== END OF LOAD BALANCING =============== 59543.8 LDB: =============== DONE WITH MIGRATION ================ 59543.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59544.2 LDB: Largest compute 3084 load 0.044594 is 13.5% of average load 0.329452 LDB: Average compute 0.011248 is 3.4% of average load 0.329452 LDB: TIME 59544.2 LOAD: AVG 0.329452 MAX 0.355519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59544.2 LOAD: AVG 0.329452 MAX 0.355519 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59544.2 LOAD: AVG 0.329452 MAX 0.347186 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59544.2 LDB: =============== DONE WITH MIGRATION ================ 59544.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45107000 -21.0894 167.332 248.581 167.332 -35.0797 -272.749 248.581 -272.749 392.201 GPRESSURE: 45107000 114.476 248.333 140.27 -58.2366 -50.7524 -303.715 137.905 -462.797 381.661 PRESSAVG: 45107000 10.4122 -12.7684 15.4727 -12.7684 -19.5297 -11.7016 15.4727 -11.7016 23.9736 GPRESSAVG: 45107000 11.453 -11.7639 14.5069 -13.3766 -18.6104 -10.7283 16.5459 -13.209 24.1448 TIMING: 45107000 CPU: 59546, 0.00926268/step Wall: 59546, 0.00926268/step, 12.5895 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45107000 1836.8434 10377.7625 6853.7697 87.8409 -81463.2152 682.7821 0.0000 0.0000 24301.1077 -37323.1089 308.8216 -61624.2166 -37155.9799 308.3409 112.0107 148.4617 351164.4754 4.9520 5.6625 PRESSURE: 45107500 -108.893 -109.825 58.8097 -109.825 36.6523 -62.2669 58.8097 -62.2669 286.037 GPRESSURE: 45107500 9.91856 -76.9557 92.6133 -55.8552 33.1078 -181.124 114.027 -78.9091 254.489 PRESSAVG: 45107500 -25.6173 -15.2064 42.3759 -15.2064 22.2467 -64.252 42.3759 -64.252 4.19877 GPRESSAVG: 45107500 -25.5613 -11.9057 42.6057 -15.6489 23.1425 -65.9719 42.2256 -61.7331 3.84571 TIMING: 45107500 CPU: 59550.6, 0.00925288/step Wall: 59550.6, 0.00925287/step, 12.5749 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45107500 1822.4605 10389.7637 6877.6246 82.3300 -81471.9873 605.3746 0.0000 0.0000 24356.8003 -37337.6336 309.5294 -61694.4340 -37150.9334 309.0810 71.2655 99.1719 350581.3619 0.2761 0.4756 PRESSURE: 45108000 137.035 -263.124 135.519 -263.124 111.59 -97.6194 135.519 -97.6194 125.116 GPRESSURE: 45108000 123.761 -272.474 85.5661 -132.748 106.973 -249.37 172.707 -174.332 112.332 PRESSAVG: 45108000 -0.0628622 -58.9412 -45.3956 -58.9412 -25.6909 -55.4712 -45.3956 -55.4712 4.68401 GPRESSAVG: 45108000 -1.44164 -58.7702 -42.589 -57.9986 -25.2895 -55.11 -48.1707 -54.2167 5.92901 TIMING: 45108000 CPU: 59555.2, 0.00921638/step Wall: 59555.2, 0.00921638/step, 12.524 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45108000 1946.0238 10413.0625 6902.0795 85.4730 -81528.3272 600.6342 0.0000 0.0000 24205.7150 -37375.3392 307.6094 -61581.0541 -37206.9612 308.7417 124.5804 114.3554 350783.4933 -7.0232 -6.9341 LDB: ============= START OF LOAD BALANCING ============== 59558.6 LDB: ============== END OF LOAD BALANCING =============== 59558.6 LDB: =============== DONE WITH MIGRATION ================ 59558.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59559 LDB: Largest compute 3084 load 0.044288 is 13.5% of average load 0.327480 LDB: Average compute 0.011180 is 3.4% of average load 0.327480 LDB: TIME 59559 LOAD: AVG 0.32748 MAX 0.346622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59559 LOAD: AVG 0.32748 MAX 0.346622 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59559 LOAD: AVG 0.32748 MAX 0.345002 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59559 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59559 PRESSURE: 45108500 -555.998 151.105 394.302 151.105 36.0804 -148.846 394.302 -148.846 235.632 GPRESSURE: 45108500 -680.281 120.063 296.62 192.514 210.909 -173.492 359.718 -152.679 218.008 PRESSAVG: 45108500 11.0019 24.9298 -6.68766 24.9298 -1.11661 -42.5188 -6.68766 -42.5188 -34.6109 GPRESSAVG: 45108500 11.3515 25.4408 -8.56253 22.9575 -1.52194 -42.7777 -5.20829 -43.0627 -35.3022 TIMING: 45108500 CPU: 59559.8, 0.00920635/step Wall: 59559.8, 0.00920635/step, 12.5091 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45108500 1918.3899 10304.2548 6938.5441 92.2246 -81558.8623 681.7144 0.0000 0.0000 24388.7529 -37234.9816 309.9354 -61623.7345 -37052.9645 309.0161 -94.7617 -83.7881 349785.6476 -8.2419 -8.4909 PRESSURE: 45109000 -140.97 -40.237 -2.10209 -40.237 -659.411 -203.051 -2.10209 -203.051 23.5852 GPRESSURE: 45109000 -61.2048 -61.9676 -97.3903 115.494 -652.814 -398.54 175.435 65.0989 55.9503 PRESSAVG: 45109000 -12.5461 8.42673 -5.90982 8.42673 -40.7798 -88.9465 -5.90982 -88.9465 18.0234 GPRESSAVG: 45109000 -13.0394 7.5805 -6.31406 9.26511 -40.7147 -89.9295 -4.40383 -87.7714 18.6909 TIMING: 45109000 CPU: 59564.4, 0.00919418/step Wall: 59564.4, 0.00919418/step, 12.4913 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45109000 1923.6033 10449.0824 6865.4615 93.8490 -81377.1097 604.0890 0.0000 0.0000 24445.9842 -36995.0404 310.6627 -61441.0246 -36812.4817 309.8061 -258.9318 -219.3561 352200.9755 -11.7675 -11.6877 PRESSURE: 45109500 269.696 230.126 -14.4445 230.126 925.714 264.493 -14.4445 264.493 97.8374 GPRESSURE: 45109500 377.404 224.876 12.0476 -4.8426 848.528 183.781 59.8106 218.387 64.8834 PRESSAVG: 45109500 14.0679 13.8608 -5.267 13.8608 34.2039 -117.487 -5.267 -117.487 -20.8414 GPRESSAVG: 45109500 14.2529 14.0924 -3.91665 14.0386 34.7015 -115.563 -5.65307 -121.288 -18.9855 TIMING: 45109500 CPU: 59569.1, 0.00928474/step Wall: 59569.1, 0.00928474/step, 12.6131 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45109500 1932.2718 10470.5294 6930.5195 83.2098 -81403.4285 802.8159 0.0000 0.0000 24484.1936 -36699.8885 311.1483 -61184.0821 -36524.8630 311.4713 431.0826 430.2718 350242.7220 9.1435 9.9896 LDB: ============= START OF LOAD BALANCING ============== 59573.4 LDB: ============== END OF LOAD BALANCING =============== 59573.4 LDB: =============== DONE WITH MIGRATION ================ 59573.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59573.8 LDB: Largest compute 3366 load 0.042663 is 13.0% of average load 0.329201 LDB: Average compute 0.011190 is 3.4% of average load 0.329201 LDB: TIME 59573.8 LOAD: AVG 0.329201 MAX 0.350792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59573.8 LOAD: AVG 0.329201 MAX 0.350792 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59573.8 LOAD: AVG 0.329201 MAX 0.346922 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59573.8 LDB: =============== DONE WITH MIGRATION ================ 59573.8 Info: useSync: 1 useProxySync: 0 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 -255.909 -138.571 196.107 -138.571 -263.168 469.682 196.107 469.682 -148.802 GPRESSURE: 45110000 -211.691 -319.57 316.546 -108.793 -150.812 382.782 310.804 264.07 -203.346 PRESSAVG: 45110000 16.5493 -123.564 19.5866 -123.564 57.5754 -70.9111 19.5866 -70.9111 -8.437 GPRESSAVG: 45110000 14.9696 -123.846 18.148 -122.443 56.8316 -72.8915 19.249 -71.1317 -5.79755 TIMING: 45110000 CPU: 59573.7, 0.00929555/step Wall: 59573.7, 0.00929555/step, 12.6265 hours remaining, 3914.058594 MB of memory 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 1894.9042 10482.8713 6905.2772 75.1616 -81184.7982 568.5116 0.0000 0.0000 24447.4801 -36810.5923 310.6818 -61258.0725 -36626.4326 311.4832 -222.6262 -188.6167 351044.6532 21.8959 22.0012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45110000 PRESSURE: 45110500 -7.64862 -187.435 147.192 -187.435 -335.041 60.2 147.192 60.2 477.933 GPRESSURE: 45110500 -59.9432 -38.1022 120.786 -99.3324 -187.529 12.7446 50.4618 -12.7162 496.111 PRESSAVG: 45110500 -52.1247 -73.9735 -3.9587 -73.9735 54.3963 -83.4023 -3.9587 -83.4023 9.17327 GPRESSAVG: 45110500 -53.181 -72.3505 -5.30294 -75.8261 55.1015 -84.3401 -2.79186 -82.9367 9.39111 TIMING: 45110500 CPU: 59578.3, 0.00917432/step Wall: 59578.3, 0.00917432/step, 12.4605 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45110500 1924.3702 10402.9743 6912.3245 96.6172 -81413.2202 727.5665 0.0000 0.0000 24269.4402 -37079.9273 308.4192 -61349.3675 -36904.0589 311.1878 45.0812 82.8795 350993.3716 3.8150 3.7705 PRESSURE: 45111000 -32.113 -0.511777 93.0653 -0.511777 -2.81426 38.2539 93.0653 38.2539 190.495 GPRESSURE: 45111000 -76.4112 28.7887 64.7961 -16.1481 226.028 178.463 -2.16611 -70.5319 -6.9974 PRESSAVG: 45111000 -17.9312 -62.6556 31.6411 -62.6556 17.0502 -92.7122 31.6411 -92.7122 12.6726 GPRESSAVG: 45111000 -18.24 -61.7149 31.042 -63.4223 17.3515 -95.3517 31.3007 -90.9513 12.0554 TIMING: 45111000 CPU: 59582.9, 0.00919597/step Wall: 59582.9, 0.00919597/step, 12.4886 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45111000 1929.2217 10519.3454 6850.3655 76.6117 -81494.1076 543.2272 0.0000 0.0000 24422.8451 -37152.4909 310.3687 -61575.3360 -36983.4886 308.6363 51.8560 47.5398 349684.2033 3.9305 3.7223 LDB: ============= START OF LOAD BALANCING ============== 59588.1 LDB: ============== END OF LOAD BALANCING =============== 59588.1 LDB: =============== DONE WITH MIGRATION ================ 59588.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59588.5 LDB: Largest compute 3083 load 0.043081 is 13.1% of average load 0.329658 LDB: Average compute 0.011192 is 3.4% of average load 0.329658 LDB: TIME 59588.5 LOAD: AVG 0.329658 MAX 0.351239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59588.5 LOAD: AVG 0.329658 MAX 0.351239 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59588.5 LOAD: AVG 0.329658 MAX 0.347263 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59588.5 LDB: =============== DONE WITH MIGRATION ================ 59588.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45111500 -118.33 -202.421 45.9969 -202.421 -162.428 344.811 45.9969 344.811 -208.768 GPRESSURE: 45111500 -181.302 -98.1002 14.5988 -234.885 -61.8085 333.464 61.2971 277.07 -151.959 PRESSAVG: 45111500 -27.7434 -30.2887 33.5214 -30.2887 -17.951 2.32775 33.5214 2.32775 -11.3888 GPRESSAVG: 45111500 -27.5821 -32.5942 33.5327 -29.4698 -16.5531 3.09466 34.0526 1.29722 -11.4096 TIMING: 45111500 CPU: 59587.6, 0.00930668/step Wall: 59587.6, 0.00930668/step, 12.6377 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45111500 1969.5045 10526.1061 6920.4153 92.4803 -81316.4303 608.3654 0.0000 0.0000 24490.7164 -36708.8422 311.2312 -61199.5586 -36527.6269 310.7192 -163.1752 -131.6900 350686.4303 -19.0277 -18.5150 PRESSURE: 45112000 -215.997 309.966 62.5992 309.966 -423.672 172.885 62.5992 172.885 791.017 GPRESSURE: 45112000 -134.399 256.507 138.563 344.7 -304.715 216.807 89.9664 -81.2993 689.804 PRESSAVG: 45112000 55.582 -66.237 36.5319 -66.237 -26.6068 -30.2089 36.5319 -30.2089 -8.04129 GPRESSAVG: 45112000 56.9064 -67.5941 35.8778 -66.756 -27.0974 -30.9091 37.7168 -31.4187 -6.97393 TIMING: 45112000 CPU: 59592.1, 0.00917126/step Wall: 59592.1, 0.00917126/step, 12.4525 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45112000 1895.5005 10474.6225 6919.7877 96.9037 -81179.1446 555.1334 0.0000 0.0000 24422.0927 -36815.1041 310.3591 -61237.1968 -36648.2032 311.9213 50.4490 83.5635 350614.2336 6.9780 7.6117 PRESSURE: 45112500 -351.677 -333.489 146.061 -333.489 80.3607 259.253 146.061 259.253 -38.4074 GPRESSURE: 45112500 -314.009 -170.067 94.6651 -240.683 9.20524 201.547 64.3975 292.865 52.2976 PRESSAVG: 45112500 -12.1129 -75.5766 -49.6891 -75.5766 58.6043 -71.546 -49.6891 -71.546 1.04398 GPRESSAVG: 45112500 -10.7077 -75.1131 -47.3088 -77.1264 59.2229 -70.3231 -50.9768 -68.9333 -0.825299 TIMING: 45112500 CPU: 59596.7, 0.00919522/step Wall: 59596.7, 0.00919522/step, 12.4838 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45112500 1902.2214 10460.4255 6856.7900 95.8517 -81363.3624 732.1306 0.0000 0.0000 24339.2700 -36976.6732 309.3066 -61315.9432 -36804.1755 310.9539 -103.2413 -84.1687 352249.5602 15.8451 15.8966 LDB: ============= START OF LOAD BALANCING ============== 59602.9 LDB: ============== END OF LOAD BALANCING =============== 59602.9 LDB: =============== DONE WITH MIGRATION ================ 59602.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59603.2 LDB: Largest compute 3084 load 0.046124 is 14.1% of average load 0.327843 LDB: Average compute 0.011206 is 3.4% of average load 0.327843 LDB: TIME 59603.2 LOAD: AVG 0.327843 MAX 0.352825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59603.2 LOAD: AVG 0.327843 MAX 0.352825 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59603.3 LOAD: AVG 0.327843 MAX 0.345379 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59603.3 LDB: =============== DONE WITH MIGRATION ================ 59603.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45113000 493.835 -57.646 -143.383 -57.646 -517.646 196.958 -143.383 196.958 103.431 GPRESSURE: 45113000 422.137 -16.1551 26.1211 -63.6495 -427.816 128.38 -217.676 49.2691 122.938 PRESSAVG: 45113000 -35.0295 -13.2183 5.77487 -13.2183 -25.3697 -1.95644 5.77487 -1.95644 -11.1964 GPRESSAVG: 45113000 -36.12 -13.5068 5.24579 -15.1662 -23.5493 -3.58188 6.26418 -5.221 -10.1847 TIMING: 45113000 CPU: 59601.3, 0.00920342/step Wall: 59601.3, 0.00920342/step, 12.4936 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45113000 1864.0488 10359.9481 6901.1815 99.3841 -81258.3277 520.5984 0.0000 0.0000 24622.1342 -36891.0325 312.9013 -61513.1667 -36716.1496 310.1149 26.5401 39.0863 351849.6443 -23.8652 -23.2847 PRESSURE: 45113500 -272.898 -6.69295 -57.3821 -6.69295 32.3629 187.395 -57.3821 187.395 178.075 GPRESSURE: 45113500 -49.971 110.886 -26.0986 89.2308 -40.0831 175.129 -86.9409 163.274 128.54 PRESSAVG: 45113500 37.0676 5.13407 18.2829 5.13407 -35.0747 -35.4132 18.2829 -35.4132 9.337 GPRESSAVG: 45113500 37.0812 4.21325 18.0434 5.64337 -35.7332 -35.0496 16.1121 -35.3248 9.29079 TIMING: 45113500 CPU: 59606, 0.0092313/step Wall: 59606, 0.0092313/step, 12.5302 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45113500 1960.0854 10371.7052 6865.3451 89.5656 -81340.2936 667.9747 0.0000 0.0000 24607.7139 -36777.9036 312.7180 -61385.6175 -36583.7797 310.6741 -20.8202 12.8286 351037.8632 3.7766 3.5463 PRESSURE: 45114000 60.4659 -265.904 -71.8539 -265.904 43.0685 284.452 -71.8539 284.452 -76.7444 GPRESSURE: 45114000 25.637 -119.894 -2.17184 -275.334 100.37 350.994 -49.3407 169.815 -23.6009 PRESSAVG: 45114000 48.5429 25.5321 50.9591 25.5321 -20.8237 55.8535 50.9591 55.8535 24.3917 GPRESSAVG: 45114000 49.8902 26.2714 48.9212 25.7836 -21.6686 55.6697 53.0544 57.2553 24.5494 TIMING: 45114000 CPU: 59610.6, 0.00923832/step Wall: 59610.6, 0.00923832/step, 12.5385 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45114000 1893.4136 10335.5058 6896.3055 80.3715 -81291.0522 618.2310 0.0000 0.0000 24527.9175 -36939.3074 311.7040 -61467.2249 -36761.3732 311.1394 8.9300 34.1353 350612.4330 17.3703 17.5903 PRESSURE: 45114500 235.37 120.785 235.45 120.785 -61.1627 -64.2093 235.45 -64.2093 115.551 GPRESSURE: 45114500 208.175 91.2605 269.329 121.845 12.4381 -51.3365 268.233 29.5398 62.4151 PRESSAVG: 45114500 56.3284 -23.3044 -2.63326 -23.3044 -11.2692 -57.4608 -2.63326 -57.4608 -7.5076 GPRESSAVG: 45114500 55.9976 -22.506 -2.42597 -22.4498 -9.55642 -57.1182 -1.55478 -58.0181 -8.49367 TIMING: 45114500 CPU: 59615.2, 0.00924499/step Wall: 59615.2, 0.00924499/step, 12.5462 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45114500 1925.0024 10366.2542 6885.9112 93.7956 -81345.8243 680.3223 0.0000 0.0000 24416.8371 -36977.7014 310.2923 -61394.5385 -36795.3043 310.3543 96.5863 94.3426 351725.0428 12.5172 12.6492 LDB: ============= START OF LOAD BALANCING ============== 59617.7 LDB: ============== END OF LOAD BALANCING =============== 59617.7 LDB: =============== DONE WITH MIGRATION ================ 59617.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59618 LDB: Largest compute 1184 load 0.042659 is 13.1% of average load 0.326841 LDB: Average compute 0.011172 is 3.4% of average load 0.326841 LDB: TIME 59618 LOAD: AVG 0.326841 MAX 0.3531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59618 LOAD: AVG 0.326841 MAX 0.3531 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59618 LOAD: AVG 0.326841 MAX 0.344479 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59618 LDB: =============== DONE WITH MIGRATION ================ 59618 Info: useSync: 1 useProxySync: 0 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 310.161 -175.562 5.91506 -175.562 148.886 475.254 5.91506 475.254 505.309 GPRESSURE: 45115000 221.722 -61.4954 102.067 -245.391 282.68 573.853 -15.1733 125.969 500.109 PRESSAVG: 45115000 9.00199 -35.6946 -28.3973 -35.6946 -35.1298 -51.1191 -28.3973 -51.1191 10.1008 GPRESSAVG: 45115000 10.0821 -37.476 -25.6577 -35.6249 -36.9046 -51.8592 -29.5844 -51.8649 10.4664 TIMING: 45115000 CPU: 59619.8, 0.00928711/step Wall: 59619.8, 0.00928711/step, 12.6021 hours remaining, 3914.058594 MB of memory 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 1892.4743 10548.9631 6936.6218 91.4250 -81496.3606 704.5038 0.0000 0.0000 24380.4200 -36941.9526 309.8296 -61322.3726 -36767.9255 309.9985 321.4521 334.8369 351435.7043 -5.3423 -5.4520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45115000 PRESSURE: 45115500 -502.269 153.788 -152.264 153.788 41.9051 -71.842 -152.264 -71.842 359.146 GPRESSURE: 45115500 -281.207 249.332 -193.174 8.02196 -55.0211 52.0457 -208.173 -90.5236 341.333 PRESSAVG: 45115500 35.4416 -41.8585 9.83898 -41.8585 15.1744 -27.5425 9.83898 -27.5425 -3.06998 GPRESSAVG: 45115500 36.1466 -40.5623 9.49465 -42.7471 15.644 -28.4724 10.0324 -26.9015 -2.876 TIMING: 45115500 CPU: 59624.5, 0.00922106/step Wall: 59624.5, 0.00922106/step, 12.5112 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45115500 1924.1820 10438.3585 6950.2383 84.9576 -81364.3429 647.8914 0.0000 0.0000 24355.6356 -36963.0795 309.5146 -61318.7151 -36788.9453 309.7279 -33.7395 1.7016 351853.0410 15.8487 16.3048 PRESSURE: 45116000 465.408 -2.9032 -325.118 -2.9032 -522.199 -337.6 -325.118 -337.6 -266.893 GPRESSURE: 45116000 475.317 -245.897 -298.247 11.7409 -452.426 -318.659 -332.313 -477.313 -218.156 PRESSAVG: 45116000 66.937 -20.973 20.9322 -20.973 -103.625 -41.1523 20.9322 -41.1523 9.4736 GPRESSAVG: 45116000 68.6672 -22.3925 20.9371 -17.7244 -103.914 -40.3742 22.4992 -44.0799 9.20782 TIMING: 45116000 CPU: 59629.1, 0.00923383/step Wall: 59629.1, 0.00923383/step, 12.5272 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45116000 1919.5082 10337.2342 6862.5033 87.4589 -81128.1400 609.7385 0.0000 0.0000 24479.6247 -36832.0722 311.0903 -61311.6969 -36652.1093 310.4014 -107.8947 -65.0885 352237.4433 -9.0713 -8.6797 LDB: ============= START OF LOAD BALANCING ============== 59632.5 LDB: ============== END OF LOAD BALANCING =============== 59632.5 LDB: =============== DONE WITH MIGRATION ================ 59632.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59632.8 LDB: Largest compute 3083 load 0.043129 is 13.1% of average load 0.328948 LDB: Average compute 0.011218 is 3.4% of average load 0.328948 LDB: TIME 59632.8 LOAD: AVG 0.328948 MAX 0.354818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59632.8 LOAD: AVG 0.328948 MAX 0.354818 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59632.8 LOAD: AVG 0.328948 MAX 0.346743 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59632.8 LDB: =============== DONE WITH MIGRATION ================ 59632.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45116500 190.531 226.261 -156.2 226.261 482.152 -96.8242 -156.2 -96.8242 -238.645 GPRESSURE: 45116500 258.619 180.67 -185.424 158.207 380.46 -248.925 -140.116 -137.443 -142.236 PRESSAVG: 45116500 21.1983 -19.4129 14.7172 -19.4129 14.0479 -14.123 14.7172 -14.123 -3.17122 GPRESSAVG: 45116500 19.9651 -15.0735 12.82 -19.8938 11.8067 -15.8359 13.7141 -10.6974 -2.74057 TIMING: 45116500 CPU: 59633.7, 0.00919287/step Wall: 59633.7, 0.00919287/step, 12.4704 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45116500 1883.9600 10456.7041 6828.0583 75.2426 -81378.5262 537.3685 0.0000 0.0000 24536.5658 -37060.6268 311.8139 -61597.1926 -36887.6642 310.7653 144.6794 165.6142 350191.5219 10.6917 9.6771 PRESSURE: 45117000 287.996 215.299 -76.0022 215.299 428.228 -112.273 -76.0022 -112.273 396.991 GPRESSURE: 45117000 367.744 303.895 -57.2979 426.265 472.621 -26.6454 -75.8366 -224.625 339.71 PRESSAVG: 45117000 46.5068 -23.3923 -8.11405 -23.3923 -14.8396 54.5998 -8.11405 54.5998 8.45816 GPRESSAVG: 45117000 48.238 -21.2653 -7.6997 -23.2274 -14.4283 55.4806 -8.68171 55.2753 6.79393 TIMING: 45117000 CPU: 59638.3, 0.00920691/step Wall: 59638.3, 0.00920691/step, 12.4882 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45117000 1910.9932 10359.7872 6892.0531 81.1474 -81360.1688 675.4051 0.0000 0.0000 24483.6680 -36957.1148 311.1416 -61440.7828 -36774.4081 310.5104 371.0716 393.3585 350614.5587 13.3751 13.5346 PRESSURE: 45117500 -216.169 -531.454 -549.606 -531.454 -395.377 8.98252 -549.606 8.98252 -48.1136 GPRESSURE: 45117500 -230.256 -743.421 -490.377 -394.507 -249.817 -10.5374 -336.181 -117.151 -71.0577 PRESSAVG: 45117500 26.0438 -38.7922 7.83237 -38.7922 -18.2191 -21.3935 7.83237 -21.3935 23.2767 GPRESSAVG: 45117500 25.3219 -39.9764 7.54951 -39.0185 -18.4819 -22.2725 7.22759 -20.1581 23.262 TIMING: 45117500 CPU: 59642.9, 0.00920024/step Wall: 59642.9, 0.00920024/step, 12.4778 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45117500 1901.8044 10412.0465 6850.1529 101.2976 -81272.7057 533.5022 0.0000 0.0000 24525.7272 -36948.1750 311.6761 -61473.9022 -36770.9215 310.8012 -219.8866 -183.7103 350538.2869 10.3671 10.0340 LDB: ============= START OF LOAD BALANCING ============== 59647.2 LDB: ============== END OF LOAD BALANCING =============== 59647.2 LDB: =============== DONE WITH MIGRATION ================ 59647.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59647.6 LDB: Largest compute 1184 load 0.045023 is 13.7% of average load 0.328195 LDB: Average compute 0.011201 is 3.4% of average load 0.328195 LDB: TIME 59647.6 LOAD: AVG 0.328195 MAX 0.351643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59647.6 LOAD: AVG 0.328195 MAX 0.351643 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59647.6 LOAD: AVG 0.328195 MAX 0.345503 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59647.6 LDB: =============== DONE WITH MIGRATION ================ 59647.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45118000 -535.808 142.802 -189.739 142.802 -390.951 216.328 -189.739 216.328 -349.367 GPRESSURE: 45118000 -559.753 239.691 -329.591 139.617 -277.61 86.2228 -123.927 349.023 -376.899 PRESSAVG: 45118000 -2.57953 -16.2864 -53.6005 -16.2864 -35.5244 4.6246 -53.6005 4.6246 18.9126 GPRESSAVG: 45118000 -1.61955 -15.4407 -55.8572 -16.247 -36.0276 5.23263 -54.2887 2.84133 19.5646 TIMING: 45118000 CPU: 59647.5, 0.00925356/step Wall: 59647.5, 0.00925356/step, 12.5489 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45118000 1954.2047 10543.8659 6917.4927 91.9605 -81492.2408 583.2689 0.0000 0.0000 24405.9366 -36995.5115 310.1538 -61401.4481 -36825.2257 310.7173 -425.3753 -404.7540 350629.1702 -6.3971 -6.0275 PRESSURE: 45118500 138.569 -85.6674 -275.455 -85.6674 102.699 137.466 -275.455 137.466 577.549 GPRESSURE: 45118500 122.992 31.9681 -156.1 -154.269 209.466 306.976 -129.772 140.487 543.209 PRESSAVG: 45118500 16.7773 -29.5009 -76.9301 -29.5009 -5.14668 27.5171 -76.9301 27.5171 34.0214 GPRESSAVG: 45118500 16.1372 -28.8399 -76.5381 -28.3242 -4.53062 26.1822 -77.3196 27.3253 33.0475 TIMING: 45118500 CPU: 59652.2, 0.00929998/step Wall: 59652.2, 0.00929998/step, 12.6105 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45118500 1885.0359 10395.1805 6880.3831 91.1406 -81451.6257 585.4502 0.0000 0.0000 24406.5089 -37207.9267 310.1611 -61614.4355 -37028.6125 309.4282 272.9392 291.8891 349689.1614 15.2173 14.8847 PRESSURE: 45119000 123.919 -225.39 -186.633 -225.39 213.646 -138.496 -186.633 -138.496 -273.361 GPRESSURE: 45119000 133.938 -71.1285 -88.8353 -271.848 301.248 8.39278 -219.665 -178.667 -261.1 PRESSAVG: 45119000 25.6181 -16.2335 23.2266 -16.2335 -56.1085 5.25358 23.2266 5.25358 28.939 GPRESSAVG: 45119000 26.312 -16.8265 19.9862 -16.7834 -56.3464 6.27468 24.0711 0.87306 29.2091 TIMING: 45119000 CPU: 59656.8, 0.00926398/step Wall: 59656.8, 0.00926398/step, 12.5604 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45119000 1879.0366 10323.9485 6879.6650 96.7953 -81631.0454 546.7388 0.0000 0.0000 24455.0605 -37449.8006 310.7781 -61904.8611 -37262.7797 308.9597 21.4013 58.0287 349809.3867 -0.5171 -0.2751 LDB: ============= START OF LOAD BALANCING ============== 59662 LDB: ============== END OF LOAD BALANCING =============== 59662 LDB: =============== DONE WITH MIGRATION ================ 59662 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59662.4 LDB: Largest compute 3084 load 0.042693 is 13.0% of average load 0.329519 LDB: Average compute 0.011257 is 3.4% of average load 0.329519 LDB: TIME 59662.4 LOAD: AVG 0.329519 MAX 0.361911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.06 MB LDB: TIME 59662.4 LOAD: AVG 0.329519 MAX 0.361911 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: TIME 59662.4 LOAD: AVG 0.329519 MAX 0.347239 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.06 MB LDB: ============== END OF LOAD BALANCING =============== 59662.4 LDB: =============== DONE WITH MIGRATION ================ 59662.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45119500 -126.913 146.655 56.3494 146.655 624.939 158.645 56.3494 158.645 1054.48 GPRESSURE: 45119500 -17.4403 42.3234 -55.3536 122.02 616.523 73.6114 -47.9701 181.231 982.522 PRESSAVG: 45119500 1.92325 -1.77813 -3.09959 -1.77813 10.0704 -14.1133 -3.09959 -14.1133 19.6547 GPRESSAVG: 45119500 3.11118 -2.43504 -1.43311 0.796117 9.10366 -17.7037 -2.21651 -12.5538 19.3262 TIMING: 45119500 CPU: 59661.4, 0.00925503/step Wall: 59661.4, 0.00925503/step, 12.547 hours remaining, 3914.058594 MB of memory in use. ENERGY: 45119500 1872.8271 10402.5989 6862.9092 80.5906 -81337.4796 557.0809 0.0000 0.0000 24493.9808 -37067.4920 311.2727 -61561.4728 -36888.5494 309.7809 517.5010 527.2016 349775.7386 10.5495 10.5137 WRITING COORDINATES TO DCD FILE AT STEP 45120000 WRITING COORDINATES TO RESTART FILE AT STEP 45120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45120000 101.626 -268.303 -75.494 -268.303 -204.767 -200.907 -75.494 -200.907 -422.456 GPRESSURE: 45120000 88.8936 -376.601 -108.003 13.5791 -181.249 -39.3379 -10.0187 -209.89 -343.535 PRESSAVG: 45120000 -59.3423 8.53881 -15.8344 8.53881 -19.4958 52.03 -15.8344 52.03 2.41864 GPRESSAVG: 45120000 -57.7004 8.17541 -17.4464 6.22544 -18.9984 54.4903 -16.8354 50.735 3.7856 TIMING: 45120000 CPU: 59666.1, 0.00938312/step Wall: 59666.1, 0.00938312/step, 12.7193 hours remaining, 3914.191406 MB of memory 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 1885.6050 10488.6508 6953.7047 84.1483 -81468.5254 603.3905 0.0000 0.0000 24343.9351 -37109.0908 309.3659 -61453.0259 -36929.8129 309.8193 -175.1988 -145.2968 349493.5712 -25.4731 -24.3044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45120000 PRESSURE: 45120500 60.2682 140.417 -51.6183 140.417 233.47 191.929 -51.6183 191.929 152.443 GPRESSURE: 45120500 79.0889 95.0553 -137.538 141.58 174.427 141.136 68.9389 108.747 204.328 PRESSAVG: 45120500 -68.3513 -24.9479 -90.2392 -24.9479 40.2959 21.7654 -90.2392 21.7654 14.0288 GPRESSAVG: 45120500 -67.9051 -25.6266 -89.6734 -23.2694 41.6941 20.5861 -90.8676 24.5902 14.6576 TIMING: 45120500 CPU: 59670.8, 0.00937643/step Wall: 59670.8, 0.00937643/step, 12.709 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45120500 1920.0784 10492.2516 6888.1987 96.4601 -81557.0346 677.0613 0.0000 0.0000 24279.3316 -37203.6530 308.5449 -61482.9846 -37033.7399 310.0764 148.7270 152.6147 349923.2108 -4.6755 -3.8512 LDB: ============= START OF LOAD BALANCING ============== 59677 LDB: ============== END OF LOAD BALANCING =============== 59677 LDB: =============== DONE WITH MIGRATION ================ 59677 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59677.4 LDB: Largest compute 1184 load 0.043681 is 13.3% of average load 0.328006 LDB: Average compute 0.011181 is 3.4% of average load 0.328006 LDB: TIME 59677.4 LOAD: AVG 0.328006 MAX 0.357409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59677.4 LOAD: AVG 0.328006 MAX 0.357409 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59677.4 LOAD: AVG 0.328006 MAX 0.345625 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59677.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59677.4 PRESSURE: 45121000 -93.7498 359.518 -72.7702 359.518 140.281 -98.4418 -72.7702 -98.4418 447.69 GPRESSURE: 45121000 -118.219 418.468 -203.012 221.935 288.957 -184.073 -97.4021 -109.369 414.801 PRESSAVG: 45121000 -20.2041 47.6979 11.1102 47.6979 46.5751 -71.8126 11.1102 -71.8126 9.04055 GPRESSAVG: 45121000 -20.4242 48.278 11.0837 43.9624 47.1734 -72.3633 10.6631 -73.1691 8.19157 TIMING: 45121000 CPU: 59675.5, 0.00941027/step Wall: 59675.5, 0.00941027/step, 12.7535 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45121000 1925.9167 10417.9525 6922.0102 98.5131 -81355.9733 692.9053 0.0000 0.0000 24319.6177 -36979.0579 309.0569 -61298.6756 -36811.0718 310.1091 164.7402 195.1794 351304.1339 11.8039 11.6469 PRESSURE: 45121500 -265.322 -17.6758 26.4159 -17.6758 -363.388 336.41 26.4159 336.41 -295.69 GPRESSURE: 45121500 -304.604 -129.237 42.9429 11.1703 -319.806 342.335 37.3861 397.056 -261.934 PRESSAVG: 45121500 -61.3944 22.675 -8.70826 22.675 8.12893 -44.211 -8.70826 -44.211 14.622 GPRESSAVG: 45121500 -59.49 22.5232 -9.32226 22.0565 7.36978 -42.8252 -7.72199 -43.27 13.1956 TIMING: 45121500 CPU: 59680.1, 0.00929591/step Wall: 59680.1, 0.00929591/step, 12.5973 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45121500 1895.2567 10448.1337 6890.1977 92.2253 -81209.5759 436.5751 0.0000 0.0000 24449.0234 -36998.1640 310.7014 -61447.1874 -36818.3448 310.2234 -308.1333 -295.4481 349544.6734 -12.8811 -12.9749 PRESSURE: 45122000 313.626 -27.7887 -245.66 -27.7887 -103.029 -317.438 -245.66 -317.438 -121.933 GPRESSURE: 45122000 239.3 -34.3237 -201.701 105.92 -8.28059 -261.352 -282.843 -280.468 -150.478 PRESSAVG: 45122000 15.5653 -7.0772 2.7421 -7.0772 -25.9342 1.76008 2.7421 1.76008 25.0754 GPRESSAVG: 45122000 15.2546 -9.58121 2.81553 -4.27798 -25.8252 0.0271124 2.59939 0.414206 24.9197 TIMING: 45122000 CPU: 59684.8, 0.00932447/step Wall: 59684.8, 0.00932447/step, 12.6347 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45122000 1894.8289 10270.7839 6871.3606 95.3603 -81199.9244 450.6428 0.0000 0.0000 24595.9095 -37021.0385 312.5680 -61616.9479 -36841.1572 310.6436 29.5543 26.8473 350322.0641 4.9021 4.7830 PRESSURE: 45122500 -160.423 -13.5564 126.026 -13.5564 52.9585 -45.6885 126.026 -45.6885 -455.856 GPRESSURE: 45122500 -172.294 276.301 62.4655 75.2307 26.0277 97.5434 37.063 -15.7706 -423.56 PRESSAVG: 45122500 -15.2556 12.3468 4.27323 12.3468 25.2692 24.1413 4.27323 24.1413 -13.3021 GPRESSAVG: 45122500 -14.4155 14.0166 4.61801 13.6685 26.0698 21.8752 3.79185 26.0523 -13.0955 TIMING: 45122500 CPU: 59689.4, 0.00919749/step Wall: 59689.4, 0.00919749/step, 12.4613 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45122500 1926.6418 10403.9933 6806.4634 82.7389 -81160.1923 383.8004 0.0000 0.0000 24397.1240 -37159.4306 310.0418 -61556.5545 -36983.7701 309.7300 -187.7736 -189.9419 350336.2644 -1.0962 -0.4804 LDB: ============= START OF LOAD BALANCING ============== 59691.9 LDB: ============== END OF LOAD BALANCING =============== 59691.9 LDB: =============== DONE WITH MIGRATION ================ 59691.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59692.2 LDB: Largest compute 3083 load 0.043848 is 13.3% of average load 0.329768 LDB: Average compute 0.011239 is 3.4% of average load 0.329768 LDB: TIME 59692.2 LOAD: AVG 0.329768 MAX 0.357207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59692.2 LOAD: AVG 0.329768 MAX 0.357207 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59692.2 LOAD: AVG 0.329768 MAX 0.347646 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59692.2 LDB: =============== DONE WITH MIGRATION ================ 59692.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45123000 -23.0722 -199.69 73.5241 -199.69 -27.1462 229.167 73.5241 229.167 23.7183 GPRESSURE: 45123000 184.82 -168.725 199.22 79.5673 -101.145 327.013 116.272 206.611 10.8553 PRESSAVG: 45123000 -16.2646 -57.1935 -1.82851 -57.1935 44.4497 69.1424 -1.82851 69.1424 18.5322 GPRESSAVG: 45123000 -15.8558 -56.8878 -2.55538 -56.6873 45.0421 70.4064 -0.168411 68.3837 19.5383 TIMING: 45123000 CPU: 59694, 0.00927982/step Wall: 59694, 0.00927982/step, 12.5716 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45123000 1913.6664 10515.9808 6910.4346 76.7965 -81309.0612 368.4684 0.0000 0.0000 24497.8875 -37025.8272 311.3223 -61523.7147 -36859.2836 310.2500 -8.8334 31.5102 348960.7017 15.5725 16.2415 PRESSURE: 45123500 626.602 81.441 107.628 81.441 -169.601 -275.674 107.628 -275.674 -85.5334 GPRESSURE: 45123500 536.831 58.0632 67.8778 45.8319 -238.506 -136.678 78.3011 -386.592 106.839 PRESSAVG: 45123500 -6.18072 18.4774 -4.76696 18.4774 11.2516 9.56394 -4.76696 9.56394 -4.57843 GPRESSAVG: 45123500 -7.70869 16.2591 -4.0067 18.2902 11.7507 10.3316 -2.60158 7.76832 -6.24908 TIMING: 45123500 CPU: 59698.7, 0.0092986/step Wall: 59698.7, 0.0092986/step, 12.5957 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45123500 1900.6734 10546.3182 6852.0974 96.3409 -81564.4825 601.4230 0.0000 0.0000 24472.2419 -37095.3879 310.9964 -61567.6297 -36930.1058 311.1644 123.8226 135.0548 348710.0850 0.1642 -0.7357 PRESSURE: 45124000 -1.54594 154.712 280.198 154.712 -60.5452 68.3464 280.198 68.3464 17.7094 GPRESSURE: 45124000 -56.7969 171.892 93.5964 136.261 100.799 50.0431 296.978 -10.0488 25.5242 PRESSAVG: 45124000 28.5008 8.03265 -19.853 8.03265 -36.1548 31.0016 -19.853 31.0016 23.3495 GPRESSAVG: 45124000 28.0024 7.21301 -18.9033 8.28792 -38.3975 29.1578 -19.1177 31.0659 23.7734 TIMING: 45124000 CPU: 59703.3, 0.00918681/step Wall: 59703.3, 0.00918681/step, 12.443 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45124000 1915.2529 10399.5674 6890.5829 91.7088 -81443.9134 661.7274 0.0000 0.0000 24305.2412 -37179.8327 308.8742 -61485.0739 -37002.5591 309.9556 -14.7939 23.1755 348942.3553 5.2319 4.4594 LDB: ============= START OF LOAD BALANCING ============== 59706.7 LDB: ============== END OF LOAD BALANCING =============== 59706.7 LDB: =============== DONE WITH MIGRATION ================ 59706.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59707 LDB: Largest compute 3084 load 0.044585 is 13.6% of average load 0.328182 LDB: Average compute 0.011211 is 3.4% of average load 0.328182 LDB: TIME 59707 LOAD: AVG 0.328182 MAX 0.354335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59707.1 LOAD: AVG 0.328182 MAX 0.354335 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59707.1 LOAD: AVG 0.328182 MAX 0.345741 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59707.1 LDB: =============== DONE WITH MIGRATION ================ 59707.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45124500 -538.335 491.385 70.0974 491.385 -65.4528 -148.604 70.0974 -148.604 -402.686 GPRESSURE: 45124500 -457.775 491.064 -21.5367 506.953 -16.3142 0.588761 157.948 -392.944 -440.381 PRESSAVG: 45124500 -6.69446 -67.4585 20.1641 -67.4585 -24.282 -8.03394 20.1641 -8.03394 -24.3386 GPRESSAVG: 45124500 -4.9406 -67.2771 20.7184 -65.4229 -23.2754 -7.34642 17.9531 -8.82348 -23.8811 TIMING: 45124500 CPU: 59707.9, 0.00928857/step Wall: 59707.9, 0.00928857/step, 12.5796 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45124500 1943.0177 10485.5256 6893.6159 92.3553 -81581.2630 611.1513 0.0000 0.0000 24359.3041 -37196.2931 309.5612 -61555.5972 -37015.8604 310.0697 -335.4913 -304.8236 350432.7000 -18.4383 -17.3657 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 238.121 90.0487 -314.176 90.0487 256.291 -134.888 -314.176 -134.888 329.925 GPRESSURE: 45125000 214.289 -70.6423 -248.663 76.0261 173.607 -71.5109 -21.2387 122.942 489.813 PRESSAVG: 45125000 -44.2156 14.2738 -10.1881 14.2738 39.7848 -60.1605 -10.1881 -60.1605 -3.44212 GPRESSAVG: 45125000 -44.0454 15.9251 -10.0436 13.47 39.7633 -61.6068 -8.82612 -58.0427 -4.1477 TIMING: 45125000 CPU: 59712.6, 0.00925323/step Wall: 59712.6, 0.00925323/step, 12.5304 hours remaining, 3914.191406 MB of memory 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 1940.7414 10506.4094 6865.2093 93.5694 -81872.4360 790.4322 0.0000 0.0000 24499.2371 -37176.8372 311.3395 -61676.0743 -37007.3872 310.7518 274.7788 292.5699 348700.4159 -2.6243 -2.8099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45125000 PRESSURE: 45125500 208.491 -301.279 114.537 -301.279 -353.07 349.903 114.537 349.903 -116.56 GPRESSURE: 45125500 195.473 -235.44 162.414 -220.591 -248.529 393.018 207.024 295.691 -94.6944 PRESSAVG: 45125500 -24.955 -63.8059 16.3016 -63.8059 34.8427 12.0461 16.3016 12.0461 -18.8548 GPRESSAVG: 45125500 -26.8682 -65.4997 17.1218 -62.7715 36.5471 11.6591 15.2862 13.9563 -18.0608 TIMING: 45125500 CPU: 59717.2, 0.0092652/step Wall: 59717.2, 0.0092652/step, 12.5453 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45125500 1958.6042 10483.6671 6876.1293 95.3749 -81771.6056 641.6980 0.0000 0.0000 24257.3559 -37458.7763 308.2656 -61716.1321 -37284.2146 309.5461 -87.0463 -49.2501 349695.5521 -2.9890 -2.7940 LDB: ============= START OF LOAD BALANCING ============== 59721.5 LDB: ============== END OF LOAD BALANCING =============== 59721.5 LDB: =============== DONE WITH MIGRATION ================ 59721.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59721.9 LDB: Largest compute 1140 load 0.041519 is 12.6% of average load 0.328949 LDB: Average compute 0.011219 is 3.4% of average load 0.328949 LDB: TIME 59721.9 LOAD: AVG 0.328949 MAX 0.354605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59721.9 LOAD: AVG 0.328949 MAX 0.354605 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59721.9 LOAD: AVG 0.328949 MAX 0.346455 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59721.9 LDB: =============== DONE WITH MIGRATION ================ 59721.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45126000 -489.677 31.7687 -91.697 31.7687 -384.863 32.9129 -91.697 32.9129 -302.045 GPRESSURE: 45126000 -294.739 -55.5513 -28.7227 200.71 -486.083 33.1612 -27.1791 81.6751 -370.234 PRESSAVG: 45126000 -15.2621 -18.3553 6.7632 -18.3553 37.4697 19.7545 6.7632 19.7545 1.80948 GPRESSAVG: 45126000 -14.5475 -17.901 5.55932 -19.7499 36.592 20.9104 5.73037 18.6065 2.15037 TIMING: 45126000 CPU: 59721.8, 0.0092714/step Wall: 59721.8, 0.0092714/step, 12.5524 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45126000 1958.6162 10372.5687 6883.7294 79.3146 -81551.5318 578.3760 0.0000 0.0000 24438.2625 -37240.6645 310.5646 -61678.9270 -37058.0180 308.6485 -392.1949 -383.6854 350062.2561 8.0057 8.0650 PRESSURE: 45126500 -400.044 45.251 212.738 45.251 -330.864 -439.624 212.738 -439.624 116.813 GPRESSURE: 45126500 -426.863 222.597 301.25 58.8504 -345.581 -412.123 160.888 -175.009 244.186 PRESSAVG: 45126500 40.1977 -57.924 -3.34049 -57.924 28.2288 16.4622 -3.34049 16.4622 -21.3143 GPRESSAVG: 45126500 40.0623 -58.4067 -0.352681 -55.405 28.4969 17.0792 -3.26839 15.8691 -21.1081 TIMING: 45126500 CPU: 59726.4, 0.00924023/step Wall: 59726.4, 0.00924023/step, 12.509 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45126500 1957.1929 10535.4736 6908.5269 83.8879 -81721.6863 742.2963 0.0000 0.0000 24460.2248 -37034.0840 310.8437 -61494.3088 -36848.3591 309.8811 -204.6984 -176.0859 350162.8859 15.7041 15.8170 PRESSURE: 45127000 112.348 60.314 3.65246 60.314 3.65911 -147.843 3.65246 -147.843 364.393 GPRESSURE: 45127000 38.5001 197.929 252.175 -2.38829 193.428 -94.1705 -197.047 -213.457 290.02 PRESSAVG: 45127000 15.0154 3.08247 -40.3364 3.08247 0.68939 25.5773 -40.3364 25.5773 -15.9992 GPRESSAVG: 45127000 14.4574 1.6954 -40.3719 -1.02334 0.0402477 26.8205 -39.1826 24.1909 -14.224 TIMING: 45127000 CPU: 59731.1, 0.0092231/step Wall: 59731.1, 0.0092231/step, 12.4845 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45127000 1911.3605 10528.9277 6893.5699 91.0251 -81595.7959 681.3987 0.0000 0.0000 24310.2203 -37179.2936 308.9374 -61489.5140 -37005.0886 310.5576 160.1336 173.9829 349345.7057 -0.0981 0.0912 LDB: ============= START OF LOAD BALANCING ============== 59736.3 LDB: ============== END OF LOAD BALANCING =============== 59736.3 LDB: =============== DONE WITH MIGRATION ================ 59736.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59736.7 LDB: Largest compute 454 load 0.044619 is 13.6% of average load 0.329093 LDB: Average compute 0.011217 is 3.4% of average load 0.329093 LDB: TIME 59736.7 LOAD: AVG 0.329093 MAX 0.355944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59736.7 LOAD: AVG 0.329093 MAX 0.355944 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59736.7 LOAD: AVG 0.329093 MAX 0.34671 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59736.7 LDB: =============== DONE WITH MIGRATION ================ 59736.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45127500 -235.784 -51.3312 199.904 -51.3312 -368.809 -25.7063 199.904 -25.7063 -122.065 GPRESSURE: 45127500 -179.02 -144.869 334.495 -156.624 -379.911 -101.811 173.601 -83.314 -124.676 PRESSAVG: 45127500 6.93605 -25.1959 4.30166 -25.1959 -38.5611 -55.3368 4.30166 -55.3368 -4.67179 GPRESSAVG: 45127500 6.93018 -25.1394 4.6259 -26.1343 -39.6856 -57.8377 4.16089 -57.3075 -5.01013 TIMING: 45127500 CPU: 59735.7, 0.00930836/step Wall: 59735.7, 0.00930836/step, 12.5986 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45127500 1897.4297 10348.2538 6876.6100 90.6763 -81391.5546 441.1155 0.0000 0.0000 24503.0693 -37234.3999 311.3882 -61737.4692 -37055.5100 310.0524 -242.2191 -227.8691 350076.5471 -12.0989 -12.5885 PRESSURE: 45128000 -318.063 190.311 0.209235 190.311 -317.301 340.447 0.209235 340.447 63.0091 GPRESSURE: 45128000 -337.761 345.169 9.31444 3.09644 -260.652 262.767 49.4839 334.714 63.3695 PRESSAVG: 45128000 -47.5747 -20.285 -54.9093 -20.285 30.3271 59.4953 -54.9093 59.4953 0.787107 GPRESSAVG: 45128000 -47.2997 -20.2326 -55.0292 -19.7521 31.1495 59.9055 -53.8324 59.7059 -0.112893 TIMING: 45128000 CPU: 59740.3, 0.00925771/step Wall: 59740.3, 0.00925771/step, 12.5288 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45128000 1944.4221 10530.2253 6853.2200 75.9934 -81394.3509 400.7583 0.0000 0.0000 24517.6520 -37072.0799 311.5735 -61589.7318 -36901.9138 310.2666 -190.7852 -178.3477 350108.4259 -5.4868 -5.4210 PRESSURE: 45128500 4.05758 44.8853 -17.5328 44.8853 877.656 34.4545 -17.5328 34.4545 165.128 GPRESSURE: 45128500 115.924 -107.347 -49.6469 98.9509 744.429 196.591 -221.456 93.7434 220.23 PRESSAVG: 45128500 -67.9051 39.3352 32.2769 39.3352 33.969 -7.42406 32.2769 -7.42406 25.2756 GPRESSAVG: 45128500 -67.5886 36.9065 32.1934 41.8346 33.9502 -6.93755 31.225 -7.48434 25.5681 TIMING: 45128500 CPU: 59745, 0.00934289/step Wall: 59745, 0.00934289/step, 12.6428 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45128500 1911.0349 10506.3101 6830.7707 77.0712 -81442.9559 703.6066 0.0000 0.0000 24310.5676 -37103.5947 308.9419 -61414.1624 -36922.2089 311.0713 348.9471 360.1943 348609.7048 -2.8868 -2.6901 LDB: ============= START OF LOAD BALANCING ============== 59751.2 LDB: ============== END OF LOAD BALANCING =============== 59751.2 LDB: =============== DONE WITH MIGRATION ================ 59751.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59751.6 LDB: Largest compute 3083 load 0.045293 is 13.8% of average load 0.328657 LDB: Average compute 0.011218 is 3.4% of average load 0.328657 LDB: TIME 59751.6 LOAD: AVG 0.328657 MAX 0.351988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59751.6 LOAD: AVG 0.328657 MAX 0.351988 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59751.6 LOAD: AVG 0.328657 MAX 0.346493 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59751.6 LDB: =============== DONE WITH MIGRATION ================ 59751.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45129000 -79.9269 0.484107 -1.78272 0.484107 565.957 138.285 -1.78272 138.285 -36.6753 GPRESSURE: 45129000 -93.8584 -69.5092 81.8614 9.07188 450.778 34.521 -66.9726 253.75 179.004 PRESSAVG: 45129000 -30.2686 -33.1763 -13.8585 -33.1763 -66.4934 -4.01499 -13.8585 -4.01499 -1.04402 GPRESSAVG: 45129000 -31.9229 -31.1622 -14.5284 -30.8779 -67.5963 -4.72406 -14.069 -3.61974 1.56096 TIMING: 45129000 CPU: 59749.7, 0.00929522/step Wall: 59749.7, 0.00929522/step, 12.577 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45129000 1915.7153 10471.9029 6866.3087 87.9014 -81507.5620 702.4649 0.0000 0.0000 24151.2375 -37312.0312 306.9171 -61463.2687 -37126.6162 309.9502 149.7849 178.6412 348864.6570 -32.6020 -32.6527 PRESSURE: 45129500 -10.5219 5.51528 65.5153 5.51528 -106.952 -72.4883 65.5153 -72.4883 -70.4297 GPRESSURE: 45129500 80.6886 33.7579 -7.76684 4.26547 -145.048 110.018 -135.369 -37.5719 -39.033 PRESSAVG: 45129500 1.55621 -15.4845 -14.2882 -15.4845 -26.1242 2.69476 -14.2882 2.69476 10.2571 GPRESSAVG: 45129500 1.09353 -14.5713 -14.1225 -16.746 -25.7023 5.46954 -12.387 2.85997 8.53445 TIMING: 45129500 CPU: 59754.3, 0.00929605/step Wall: 59754.3, 0.00929605/step, 12.5768 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45129500 1918.8180 10333.4381 6910.6451 88.2810 -81456.2105 743.2587 0.0000 0.0000 24211.7489 -37250.0207 307.6861 -61461.7696 -37077.0298 309.7096 -62.6344 -34.4643 349866.7720 -4.7703 -5.3581 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 397.62 2.28229 -39.8873 2.28229 397.355 57.461 -39.8873 57.461 -209.874 GPRESSURE: 45130000 396.472 3.10231 -2.10264 6.85789 410.656 -136.449 127.221 176.974 -145.281 PRESSAVG: 45130000 -21.1869 -1.90721 -29.3724 -1.90721 -17.0825 96.7186 -29.3724 96.7186 -0.234783 GPRESSAVG: 45130000 -22.432 -2.18307 -28.6062 -1.39777 -16.2244 96.7169 -28.5978 95.2036 0.284852 TIMING: 45130000 CPU: 59758.9, 0.00926909/step Wall: 59758.9, 0.00926909/step, 12.539 hours remaining, 3914.191406 MB of memory 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 1929.5405 10504.9754 6906.7993 84.6572 -81845.6684 832.8907 0.0000 0.0000 24306.1436 -37280.6618 308.8856 -61586.8054 -37108.6410 308.6747 195.0335 220.6156 349403.0385 -12.8347 -12.7905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45130000 PRESSURE: 45130500 122.985 -38.6546 275.301 -38.6546 -530.434 414.39 275.301 414.39 -53.3576 GPRESSURE: 45130500 61.6587 -207.542 480.788 20.1505 -390.773 442.562 202.839 392.016 -60.1428 PRESSAVG: 45130500 7.86213 -71.2057 12.4876 -71.2057 13.0815 -31.198 12.4876 -31.198 3.05632 GPRESSAVG: 45130500 7.1119 -73.029 11.2946 -70.0295 14.368 -29.5256 11.6633 -30.0156 1.33753 TIMING: 45130500 CPU: 59763.6, 0.00929244/step Wall: 59763.6, 0.00929244/step, 12.5693 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45130500 1923.8893 10421.0893 6885.6471 93.0931 -81634.8757 653.3453 0.0000 0.0000 24292.9209 -37364.8906 308.7176 -61657.8115 -37189.8943 309.2859 -153.6021 -129.7523 350623.7264 8.0000 7.6058 LDB: ============= START OF LOAD BALANCING ============== 59766.1 LDB: ============== END OF LOAD BALANCING =============== 59766.1 LDB: =============== DONE WITH MIGRATION ================ 59766.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59766.4 LDB: Largest compute 3084 load 0.043741 is 13.3% of average load 0.328873 LDB: Average compute 0.011204 is 3.4% of average load 0.328873 LDB: TIME 59766.4 LOAD: AVG 0.328873 MAX 0.354441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59766.4 LOAD: AVG 0.328873 MAX 0.354441 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59766.4 LOAD: AVG 0.328873 MAX 0.346718 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59766.4 LDB: =============== DONE WITH MIGRATION ================ 59766.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45131000 -235.004 69.8383 203.032 69.8383 231.958 38.3719 203.032 38.3719 97.2566 GPRESSURE: 45131000 -245.658 102.071 -38.4391 13.5167 238.541 40.9285 129.024 11.6264 133.09 PRESSAVG: 45131000 -27.1637 -37.1341 -9.63109 -37.1341 26.5706 16.9838 -9.63109 16.9838 4.32469 GPRESSAVG: 45131000 -28.3635 -37.8562 -8.84103 -38.4593 28.1469 16.0701 -9.55422 17.7035 4.71145 TIMING: 45131000 CPU: 59768.3, 0.00932511/step Wall: 59768.3, 0.00932512/step, 12.6122 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45131000 1898.8465 10350.1622 6881.7872 88.3663 -81630.0604 523.1912 0.0000 0.0000 24322.5577 -37565.1492 309.0942 -61887.7069 -37385.0681 308.8375 31.4036 41.9911 351118.0823 1.2439 1.4983 PRESSURE: 45131500 -373.937 69.9321 153.412 69.9321 153.428 -343.572 153.412 -343.572 191.335 GPRESSURE: 45131500 -374.17 -255.042 158.723 -9.72032 277.988 -179.94 31.602 -409.015 173.332 PRESSAVG: 45131500 -75.8507 -51.1438 0.248267 -51.1438 65.7617 -54.3259 0.248267 -54.3259 -34.3675 GPRESSAVG: 45131500 -74.3426 -53.8733 1.91508 -50.9988 64.4781 -52.6725 -0.358385 -55.1682 -35.2869 TIMING: 45131500 CPU: 59772.9, 0.00924425/step Wall: 59772.9, 0.00924425/step, 12.5016 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45131500 1948.1278 10422.1103 6932.1873 96.6051 -81796.0931 848.3599 0.0000 0.0000 24230.6094 -37318.0932 307.9257 -61548.7027 -37142.8208 308.3549 -9.7247 25.7169 350025.4489 -14.8189 -15.0505 PRESSURE: 45132000 -11.6569 14.6596 -27.5513 14.6596 -562.974 71.5758 -27.5513 71.5758 -88.9952 GPRESSURE: 45132000 12.7102 -37.2512 -74.1808 -17.532 -497.697 166.997 -20.5486 81.0066 -150.034 PRESSAVG: 45132000 -62.3712 -19.7415 35.3958 -19.7415 41.4588 0.92901 35.3958 0.92901 7.37592 GPRESSAVG: 45132000 -62.9439 -18.641 34.458 -19.7106 42.7104 0.237997 36.5798 0.198464 6.89739 TIMING: 45132000 CPU: 59777.5, 0.0092326/step Wall: 59777.5, 0.0092326/step, 12.4845 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45132000 1948.4192 10465.1033 6909.5691 88.8144 -81447.0748 559.8160 0.0000 0.0000 24441.9664 -37033.3864 310.6117 -61475.3528 -36853.2862 308.9412 -221.2088 -211.6735 350849.5562 -4.5122 -4.4454 LDB: ============= START OF LOAD BALANCING ============== 59780.9 LDB: ============== END OF LOAD BALANCING =============== 59780.9 LDB: =============== DONE WITH MIGRATION ================ 59780.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59781.2 LDB: Largest compute 3083 load 0.042372 is 12.9% of average load 0.328986 LDB: Average compute 0.011219 is 3.4% of average load 0.328986 LDB: TIME 59781.3 LOAD: AVG 0.328986 MAX 0.35612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59781.3 LOAD: AVG 0.328986 MAX 0.35612 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59781.3 LOAD: AVG 0.328986 MAX 0.346818 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59781.3 LDB: =============== DONE WITH MIGRATION ================ 59781.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45132500 29.0505 221.796 79.8576 221.796 -496.655 -155.493 79.8576 -155.493 142.736 GPRESSURE: 45132500 36.953 30.5277 188.22 44.2409 -304.387 -267.495 -54.3405 -209.147 9.82381 PRESSAVG: 45132500 -88.6275 -8.98924 15.8352 -8.98924 79.284 -29.4617 15.8352 -29.4617 -2.47119 GPRESSAVG: 45132500 -90.2913 -8.46049 14.8202 -8.48489 80.4146 -30.8935 14.7416 -28.7151 -0.16821 TIMING: 45132500 CPU: 59782.1, 0.00927382/step Wall: 59782.1, 0.00927382/step, 12.539 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45132500 1894.6175 10396.6427 6882.3102 89.8051 -81358.7621 537.6236 0.0000 0.0000 24337.0370 -37220.7261 309.2782 -61557.7632 -37053.1843 309.2441 -108.2897 -85.8701 350230.7015 -3.9382 -3.3483 PRESSURE: 45133000 -405.941 202.994 -34.4429 202.994 -242.115 43.878 -34.4429 43.878 585.76 GPRESSURE: 45133000 -232.391 250.275 23.5938 146.734 -247.346 63.6097 -70.4799 107.928 490.467 PRESSAVG: 45133000 -35.1509 49.0139 -40.9597 49.0139 0.945089 6.93063 -40.9597 6.93063 1.10949 GPRESSAVG: 45133000 -35.4726 48.3539 -39.6282 51.7774 1.33423 6.80148 -41.9412 8.93501 0.269901 TIMING: 45133000 CPU: 59786.8, 0.0092621/step Wall: 59786.8, 0.0092621/step, 12.5218 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45133000 1830.4612 10463.7752 6897.5213 92.9466 -81343.9437 572.5834 0.0000 0.0000 24439.1333 -37047.5226 310.5757 -61486.6559 -36872.2588 310.3688 -20.7650 3.5766 350890.6067 -11.0321 -11.2895 PRESSURE: 45133500 -169.007 -108.029 -110.307 -108.029 -74.4091 188.764 -110.307 188.764 6.58751 GPRESSURE: 45133500 25.2678 -217.304 -131.544 -194.639 -198.814 189.961 -13.541 320.385 65.8318 PRESSAVG: 45133500 -43.5047 -72.5884 -17.4845 -72.5884 23.2834 -0.21438 -17.4845 -0.21438 22.262 GPRESSAVG: 45133500 -42.3879 -74.5401 -17.8228 -75.4284 23.2704 -0.564029 -18.3158 2.0589 22.5052 TIMING: 45133500 CPU: 59791.4, 0.00925075/step Wall: 59791.4, 0.00925075/step, 12.5052 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45133500 1860.3900 10493.0531 6888.7052 94.5954 -81392.2327 555.4403 0.0000 0.0000 24539.9682 -36960.0806 311.8571 -61500.0488 -36786.3192 310.8427 -78.9430 -35.9048 349705.5271 0.6802 1.1292 LDB: ============= START OF LOAD BALANCING ============== 59795.7 LDB: ============== END OF LOAD BALANCING =============== 59795.7 LDB: =============== DONE WITH MIGRATION ================ 59795.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59796.1 LDB: Largest compute 454 load 0.043533 is 13.3% of average load 0.328081 LDB: Average compute 0.011251 is 3.4% of average load 0.328081 LDB: TIME 59796.1 LOAD: AVG 0.328081 MAX 0.349165 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59796.1 LOAD: AVG 0.328081 MAX 0.349165 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59796.1 LOAD: AVG 0.328081 MAX 0.345701 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59796.1 LDB: =============== DONE WITH MIGRATION ================ 59796.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45134000 715.729 -94.7015 109.393 -94.7015 380.494 -57.3725 109.393 -57.3725 -299.364 GPRESSURE: 45134000 563.891 23.3294 139.349 -228.206 443.36 -95.2575 207.798 -229.139 -179.997 PRESSAVG: 45134000 8.17657 -44.966 14.2637 -44.966 -24.234 13.5965 14.2637 13.5965 -2.70848 GPRESSAVG: 45134000 8.61767 -43.4612 14.7243 -45.1399 -23.763 13.3801 13.0193 11.2922 -2.94675 TIMING: 45134000 CPU: 59796, 0.00928132/step Wall: 59796, 0.00928132/step, 12.5453 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45134000 1892.5137 10602.5626 6901.0403 96.8806 -81617.4731 667.2141 0.0000 0.0000 24348.7125 -37108.5493 309.4266 -61457.2619 -36934.5665 310.4203 265.6199 275.7514 349266.7519 -6.2553 -6.0307 PRESSURE: 45134500 81.6081 -54.0665 -109.566 -54.0665 204.107 420.04 -109.566 420.04 315.611 GPRESSURE: 45134500 84.3165 -99.7425 -51.3983 -76.9254 310.281 419.357 120.981 362.187 296.268 PRESSAVG: 45134500 51.5425 -47.7491 -29.657 -47.7491 -29.7731 -9.58929 -29.657 -9.58929 20.3545 GPRESSAVG: 45134500 51.0392 -50.1553 -29.9159 -46.651 -28.6175 -7.75524 -30.4755 -9.19495 19.0382 TIMING: 45134500 CPU: 59800.7, 0.00928736/step Wall: 59800.7, 0.00928736/step, 12.5521 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45134500 1890.2915 10454.5351 6869.2445 89.5102 -81581.3244 522.2808 0.0000 0.0000 24526.9337 -37228.5286 311.6915 -61755.4623 -37050.4091 310.3861 200.4423 230.2885 349416.1370 14.0413 13.8200 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 -90.2114 -370.516 33.7591 -370.516 -611.64 198.472 33.7591 198.472 219.867 GPRESSURE: 45135000 -83.6964 -293.408 -51.8653 -355.504 -536.528 206.945 146.871 100.53 200.543 PRESSAVG: 45135000 58.1042 6.3885 -33.7412 6.3885 -53.7216 27.6196 -33.7412 27.6196 9.06907 GPRESSAVG: 45135000 57.3981 6.89339 -36.3518 5.43833 -53.117 27.7723 -34.8214 27.9489 8.75977 TIMING: 45135000 CPU: 59805.4, 0.00942428/step Wall: 59805.4, 0.00942428/step, 12.7359 hours remaining, 3914.191406 MB of memory 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 1867.1854 10458.2227 6912.7792 90.5350 -81669.8395 531.6160 0.0000 0.0000 24256.8729 -37552.6283 308.2595 -61809.5012 -37374.5496 309.1422 -160.6617 -139.8937 350161.8022 4.4839 4.3469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45135000 LDB: ============= START OF LOAD BALANCING ============== 59810.6 LDB: ============== END OF LOAD BALANCING =============== 59810.6 LDB: =============== DONE WITH MIGRATION ================ 59810.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59811 LDB: Largest compute 3084 load 0.046720 is 14.2% of average load 0.329230 LDB: Average compute 0.011228 is 3.4% of average load 0.329230 LDB: TIME 59811 LOAD: AVG 0.32923 MAX 0.35698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59811 LOAD: AVG 0.32923 MAX 0.35698 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59811 LOAD: AVG 0.32923 MAX 0.346741 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59811 LDB: =============== DONE WITH MIGRATION ================ 59811 Info: useSync: 1 useProxySync: 0 PRESSURE: 45135500 -12.5978 185.097 -17.9513 185.097 -281.724 -538.668 -17.9513 -538.668 -197.929 GPRESSURE: 45135500 13.7672 187.013 -120.764 182.979 -254.485 -428.066 66.5155 -548.14 -226.515 PRESSAVG: 45135500 40.994 -48.1968 -9.25719 -48.1968 -25.7261 -34.1114 -9.25719 -34.1114 17.0094 GPRESSAVG: 45135500 40.6384 -47.4979 -7.32311 -46.6245 -25.3049 -31.7331 -7.74632 -34.0329 16.5817 TIMING: 45135500 CPU: 59810.1, 0.00934396/step Wall: 59810.1, 0.00934396/step, 12.626 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45135500 1875.9788 10466.0494 6844.5909 101.0466 -81590.8119 533.6725 0.0000 0.0000 24363.0124 -37406.4614 309.6083 -61769.4738 -37232.4071 309.3608 -164.0836 -155.7445 349183.9328 10.7591 10.6384 PRESSURE: 45136000 136.233 -138.261 -17.388 -138.261 -187.902 312.186 -17.388 312.186 266.837 GPRESSURE: 45136000 118.561 -101.376 15.0506 -192.609 -62.9806 335.52 72.0656 155.604 196.18 PRESSAVG: 45136000 -1.13341 -22.5878 -10.3697 -22.5878 -7.33023 1.51611 -10.3697 1.51611 32.9575 GPRESSAVG: 45136000 -1.06933 -21.8735 -12.0122 -23.1133 -7.79847 1.10686 -10.034 1.83498 33.8968 TIMING: 45136000 CPU: 59814.7, 0.00928503/step Wall: 59814.7, 0.00928503/step, 12.5451 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45136000 1874.1472 10504.5476 6898.6521 77.2055 -81436.2707 503.9186 0.0000 0.0000 24253.4197 -37324.3800 308.2156 -61577.7997 -37150.8585 309.8092 71.7226 83.9201 349201.8703 8.1646 8.3430 PRESSURE: 45136500 180.195 -38.0022 -129.062 -38.0022 -224.646 -13.2455 -129.062 -13.2455 362.479 GPRESSURE: 45136500 162.352 -198.549 -99.2378 -37.8572 -246.733 22.6816 -267.433 175.167 446.081 PRESSAVG: 45136500 19.5374 -37.5613 -34.4587 -37.5613 6.60488 -45.5875 -34.4587 -45.5875 9.06028 GPRESSAVG: 45136500 20.5002 -38.3712 -34.3899 -38.7603 4.3951 -45.6691 -35.4217 -45.1388 9.26738 TIMING: 45136500 CPU: 59819.3, 0.00922572/step Wall: 59819.3, 0.00922572/step, 12.4637 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45136500 1912.7580 10417.2912 6867.1415 85.1946 -81653.1647 648.0236 0.0000 0.0000 24433.9756 -37288.7804 310.5101 -61722.7560 -37114.5019 309.3017 106.0091 120.5665 348629.2246 11.7342 11.3876 LDB: ============= START OF LOAD BALANCING ============== 59825.5 LDB: ============== END OF LOAD BALANCING =============== 59825.5 LDB: =============== DONE WITH MIGRATION ================ 59825.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59825.8 LDB: Largest compute 3083 load 0.043211 is 13.1% of average load 0.328890 LDB: Average compute 0.011252 is 3.4% of average load 0.328890 LDB: TIME 59825.8 LOAD: AVG 0.32889 MAX 0.35182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59825.8 LOAD: AVG 0.32889 MAX 0.35182 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59825.8 LOAD: AVG 0.32889 MAX 0.346399 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59825.8 LDB: =============== DONE WITH MIGRATION ================ 59825.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45137000 492.033 144.332 199.88 144.332 323.425 -48.9476 199.88 -48.9476 686.271 GPRESSURE: 45137000 538.646 -130.659 17.7475 145.605 378.441 54.54 -34.0942 -113.271 655.589 PRESSAVG: 45137000 13.2597 15.3387 -26.5962 15.3387 -12.1972 40.7227 -26.5962 40.7227 1.30855 GPRESSAVG: 45137000 11.6464 15.2325 -26.2129 15.4529 -10.3219 39.4496 -28.396 38.4655 0.921013 TIMING: 45137000 CPU: 59823.9, 0.00924165/step Wall: 59823.9, 0.00924165/step, 12.4839 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45137000 1893.9243 10441.2757 6889.0307 101.1876 -81501.9994 465.6426 0.0000 0.0000 24375.3687 -37335.5699 309.7654 -61710.9386 -37150.3958 309.7005 500.5763 524.2257 349658.0356 0.7903 0.7485 PRESSURE: 45137500 -68.5505 -139.623 45.4727 -139.623 662.441 116.395 45.4727 116.395 -104.166 GPRESSURE: 45137500 -118.904 -123.827 120.162 -160.591 708.791 93.5984 38.8492 -51.0126 34.1333 PRESSAVG: 45137500 -9.41426 -67.0771 -31.091 -67.0771 20.7016 9.1131 -31.091 9.11311 8.52251 GPRESSAVG: 45137500 -8.93382 -66.7729 -31.443 -67.191 20.302 8.59223 -30.5748 9.0439 9.3092 TIMING: 45137500 CPU: 59828.6, 0.00924588/step Wall: 59828.6, 0.00924588/step, 12.4884 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45137500 1832.5290 10438.6545 6865.0346 85.1555 -81632.4716 634.6271 0.0000 0.0000 24350.1262 -37426.3446 309.4446 -61776.4708 -37239.5021 309.4110 163.2415 208.0070 349337.6853 6.6033 6.8925 PRESSURE: 45138000 -94.1782 164.834 335.076 164.834 -108.493 -31.1271 335.076 -31.1271 368.574 GPRESSURE: 45138000 9.52634 74.0633 215.472 13.1712 -162.305 21.854 369.719 -156.327 373.214 PRESSAVG: 45138000 -58.3942 -66.9918 3.40613 -66.9918 8.53645 12.5643 3.40613 12.5643 -5.48943 GPRESSAVG: 45138000 -57.7328 -66.2956 2.20805 -65.7358 8.76322 12.7114 4.55859 13.6686 -7.29604 TIMING: 45138000 CPU: 59833.2, 0.00924823/step Wall: 59833.2, 0.00924823/step, 12.4903 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45138000 1850.5545 10527.6557 6890.1570 86.2036 -81673.9423 680.9543 0.0000 0.0000 24440.2477 -37198.1695 310.5898 -61638.4172 -37011.1338 309.7786 55.3008 73.4785 349957.0290 -18.4490 -18.7552 PRESSURE: 45138500 -456.824 -143.321 244.04 -143.321 -567.706 162.867 244.04 162.867 -438.124 GPRESSURE: 45138500 -423.397 -121.569 288.678 47.7917 -484.695 129.292 18.5695 62.9973 -499.231 PRESSAVG: 45138500 -92.9987 -84.7687 -7.58616 -84.7687 77.2292 -19.4775 -7.58616 -19.4775 1.59536 GPRESSAVG: 45138500 -92.855 -84.7279 -5.67009 -84.6989 76.4791 -17.3699 -6.9209 -21.1782 1.87876 TIMING: 45138500 CPU: 59837.8, 0.00924854/step Wall: 59837.8, 0.00924854/step, 12.4894 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45138500 1933.3814 10535.3407 6837.9389 82.6486 -81803.2290 728.0075 0.0000 0.0000 24441.0558 -37244.8560 310.6001 -61685.9118 -37063.1750 309.3463 -487.5514 -469.1075 349974.5813 -4.7247 -4.8324 LDB: ============= START OF LOAD BALANCING ============== 59840.3 LDB: ============== END OF LOAD BALANCING =============== 59840.3 LDB: =============== DONE WITH MIGRATION ================ 59840.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59840.6 LDB: Largest compute 3084 load 0.043861 is 13.4% of average load 0.328053 LDB: Average compute 0.011222 is 3.4% of average load 0.328053 LDB: TIME 59840.6 LOAD: AVG 0.328053 MAX 0.352794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59840.6 LOAD: AVG 0.328053 MAX 0.352794 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59840.6 LOAD: AVG 0.328053 MAX 0.345451 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59840.6 LDB: =============== DONE WITH MIGRATION ================ 59840.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45139000 185.568 -71.7919 4.33639 -71.7919 591.793 -116.735 4.33639 -116.735 290.079 GPRESSURE: 45139000 177.949 44.3327 -36.4399 -137.388 610.501 -185.072 103.854 6.87272 355.766 PRESSAVG: 45139000 10.7383 -10.3942 -38.7014 -10.3942 -11.0035 26.2644 -38.7014 26.2644 16.1553 GPRESSAVG: 45139000 10.9038 -11.091 -40.0029 -9.42999 -10.7455 25.5174 -37.6414 25.5533 15.9925 TIMING: 45139000 CPU: 59842.4, 0.00920601/step Wall: 59842.4, 0.00920601/step, 12.4307 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45139000 1923.0277 10470.1808 6898.8434 74.6506 -81758.6816 767.4637 0.0000 0.0000 24343.3208 -37281.1946 309.3581 -61624.5154 -37093.8004 309.6540 355.8133 381.4053 349504.8668 5.2967 5.3836 PRESSURE: 45139500 -192.261 -199.629 178.582 -199.629 87.3559 -218.067 178.582 -218.067 -7.60549 GPRESSURE: 45139500 -161.503 -375.109 244.983 -65.3848 97.6694 -308.842 121.688 -43.2548 10.6358 PRESSAVG: 45139500 4.71183 -24.9716 -28.684 -24.9716 -4.37227 -25.6799 -28.684 -25.6799 13.5727 GPRESSAVG: 45139500 3.3793 -24.4855 -29.5179 -23.4921 -4.22801 -24.604 -30.1759 -26.2042 12.9362 TIMING: 45139500 CPU: 59847.1, 0.00930187/step Wall: 59847.1, 0.00930187/step, 12.5588 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45139500 1907.2556 10482.6158 6883.7141 97.6519 -81292.4381 666.8255 0.0000 0.0000 24119.9485 -37134.4267 306.5194 -61254.3753 -36957.7603 310.5495 -37.5035 -17.7326 349422.1220 4.6374 4.0292 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 -170.84 19.7053 -273.482 19.7053 433.013 231.747 -273.482 231.747 157.722 GPRESSURE: 45140000 -204.162 31.0441 -158.404 -66.5186 449.99 313.385 -317.151 180.01 233.244 PRESSAVG: 45140000 40.9807 -0.144188 7.14432 -0.144188 -19.6991 -49.0221 7.14432 -49.0221 17.1501 GPRESSAVG: 45140000 42.0902 -1.5277 5.69837 0.922513 -19.6652 -49.8954 7.93416 -52.5818 15.937 TIMING: 45140000 CPU: 59851.8, 0.00944911/step Wall: 59851.8, 0.00944912/step, 12.7563 hours remaining, 3914.191406 MB of memory 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 1898.3911 10355.8408 6870.8160 89.1754 -81254.1087 491.7321 0.0000 0.0000 24356.6033 -37191.5501 309.5269 -61548.1533 -37013.8293 309.8520 139.9651 159.6906 349297.5883 12.8106 12.7874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45140000 LDB: ============= START OF LOAD BALANCING ============== 59855.2 LDB: ============== END OF LOAD BALANCING =============== 59855.2 LDB: =============== DONE WITH MIGRATION ================ 59855.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59855.5 LDB: Largest compute 3083 load 0.042359 is 12.9% of average load 0.328846 LDB: Average compute 0.011202 is 3.4% of average load 0.328846 LDB: TIME 59855.5 LOAD: AVG 0.328846 MAX 0.351169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59855.5 LOAD: AVG 0.328846 MAX 0.351169 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59855.5 LOAD: AVG 0.328846 MAX 0.346539 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59855.5 LDB: =============== DONE WITH MIGRATION ================ 59855.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45140500 516.689 85.1277 -298.544 85.1277 489.164 123.999 -298.544 123.999 449.35 GPRESSURE: 45140500 514.727 203.076 -317.986 92.787 496.903 219.599 -210.744 62.618 426.912 PRESSAVG: 45140500 23.2276 5.53276 15.9927 5.53276 13.4998 -41.2152 15.9927 -41.2152 8.3808 GPRESSAVG: 45140500 22.4453 5.18205 17.225 6.24125 14.9608 -38.9639 17.0004 -38.5628 10.1286 TIMING: 45140500 CPU: 59856.4, 0.00931941/step Wall: 59856.4, 0.00931941/step, 12.5799 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45140500 1896.6381 10577.7224 6910.2887 93.9509 -81374.0017 650.6786 0.0000 0.0000 24395.1447 -36849.5783 310.0167 -61244.7230 -36672.5471 311.0684 485.0675 479.5140 348406.2054 15.0361 15.8449 PRESSURE: 45141000 661.562 2.81537 16.4116 2.81537 -77.5067 70.0448 16.4116 70.0448 -29.2466 GPRESSURE: 45141000 703.201 -138.08 58.0378 144.917 -24.8492 82.9135 69.9594 -33.2792 -67.6888 PRESSAVG: 45141000 34.5968 -55.1555 -27.0577 -55.1555 -70.6668 -13.3428 -27.0577 -13.3428 -4.77433 GPRESSAVG: 45141000 35.1383 -54.2258 -26.1804 -53.6864 -69.4644 -13.7213 -27.4836 -12.9502 -4.68884 TIMING: 45141000 CPU: 59861.1, 0.00926249/step Wall: 59861.1, 0.00926249/step, 12.5018 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45141000 1892.2335 10525.8451 6868.3120 71.5987 -81875.4376 853.4103 0.0000 0.0000 24578.2973 -37085.7409 312.3442 -61664.0382 -36916.8599 311.6536 184.9363 203.5542 348412.1793 -13.6148 -13.0050 PRESSURE: 45141500 -244.896 209.688 -180.924 209.688 314.802 -66.7326 -180.924 -66.7326 410.396 GPRESSURE: 45141500 -177.033 153.537 -66.2891 56.2896 279.096 9.7959 -204.473 162.316 414.896 PRESSAVG: 45141500 39.1821 -55.1406 -32.964 -55.1406 -40.7597 4.96643 -32.964 4.96643 -0.371943 GPRESSAVG: 45141500 39.8991 -54.1344 -32.2248 -56.6603 -41.1053 5.58549 -32.5353 5.37088 -0.0855328 TIMING: 45141500 CPU: 59865.7, 0.00930307/step Wall: 59865.7, 0.00930307/step, 12.5553 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45141500 1864.4756 10566.1195 6919.2982 88.0704 -81699.9022 496.3907 0.0000 0.0000 24529.0223 -37236.5256 311.7180 -61765.5479 -37066.3578 310.5156 160.1008 172.3194 349923.7508 -0.6498 -0.4306 LDB: ============= START OF LOAD BALANCING ============== 59870 LDB: ============== END OF LOAD BALANCING =============== 59870 LDB: =============== DONE WITH MIGRATION ================ 59870 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59870.4 LDB: Largest compute 3083 load 0.043029 is 13.1% of average load 0.328818 LDB: Average compute 0.011232 is 3.4% of average load 0.328818 LDB: TIME 59870.4 LOAD: AVG 0.328818 MAX 0.363802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59870.4 LOAD: AVG 0.328818 MAX 0.363802 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59870.4 LOAD: AVG 0.328818 MAX 0.346638 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59870.4 LDB: =============== DONE WITH MIGRATION ================ 59870.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45142000 482.423 -43.4801 -195.078 -43.4801 238.779 -120.838 -195.078 -120.838 -121.985 GPRESSURE: 45142000 356.509 87.0627 -160.854 -264.006 333.838 -68.3954 -200.22 42.2596 -111.983 PRESSAVG: 45142000 29.856 -48.6095 -6.65779 -48.6095 -55.4744 -27.4523 -6.65779 -27.4523 -3.91694 GPRESSAVG: 45142000 29.0468 -47.2878 -5.57124 -46.4356 -55.3407 -28.1228 -7.07272 -25.954 -4.69464 TIMING: 45142000 CPU: 59870.3, 0.00922027/step Wall: 59870.3, 0.00922027/step, 12.4422 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45142000 1856.1314 10438.7656 6879.8714 90.4462 -81434.4121 686.2930 0.0000 0.0000 24257.1183 -37225.7862 308.2626 -61482.9045 -37043.5741 309.2218 199.7389 192.7881 351424.6290 -9.8451 -10.3295 PRESSURE: 45142500 226.874 -106.502 108.487 -106.502 372.13 50.2757 108.487 50.2757 -311.023 GPRESSURE: 45142500 209.14 83.3621 58.965 -264.434 328.287 104.564 163.853 -14.8506 -222.562 PRESSAVG: 45142500 -8.06279 -14.674 -12.2055 -14.674 -44.9464 -16.3713 -12.2055 -16.3713 -0.0385821 GPRESSAVG: 45142500 -8.55024 -15.1324 -12.2596 -13.1328 -45.168 -16.8797 -10.9173 -15.4806 0.147304 TIMING: 45142500 CPU: 59874.9, 0.00919458/step Wall: 59874.9, 0.00919458/step, 12.4063 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45142500 1934.5290 10394.0209 6838.6947 91.7843 -81818.1721 831.8070 0.0000 0.0000 24210.3833 -37516.9528 307.6687 -61727.3362 -37344.4266 309.2363 95.9935 104.9552 349656.8974 -17.6826 -17.8570 PRESSURE: 45143000 -165.417 -65.8089 -151.934 -65.8089 -505.68 -151.589 -151.934 -151.589 -421.601 GPRESSURE: 45143000 -240.884 -8.90374 -166.906 -14.0492 -359.318 -166.766 -51.4558 -191.406 -402.253 PRESSAVG: 45143000 -9.02985 -88.8475 -33.5987 -88.8475 32.3377 -53.2065 -33.5987 -53.2065 -57.1038 GPRESSAVG: 45143000 -7.57209 -90.3285 -34.5093 -90.2303 31.8941 -53.9988 -33.2397 -52.5318 -54.6044 TIMING: 45143000 CPU: 59879.6, 0.00924959/step Wall: 59879.6, 0.00924959/step, 12.4792 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45143000 1924.7511 10473.1186 6869.1466 83.5202 -81411.5484 334.6323 0.0000 0.0000 24318.2401 -37408.1395 309.0394 -61726.3797 -37226.7580 309.0186 -364.2324 -334.1519 350292.8764 -11.2653 -10.0941 LDB: ============= START OF LOAD BALANCING ============== 59884.8 LDB: ============== END OF LOAD BALANCING =============== 59884.8 LDB: =============== DONE WITH MIGRATION ================ 59884.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59885.2 LDB: Largest compute 3083 load 0.045048 is 13.7% of average load 0.329439 LDB: Average compute 0.011225 is 3.4% of average load 0.329439 LDB: TIME 59885.2 LOAD: AVG 0.329439 MAX 0.361749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59885.2 LOAD: AVG 0.329439 MAX 0.361749 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59885.2 LOAD: AVG 0.329439 MAX 0.347104 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59885.2 LDB: =============== DONE WITH MIGRATION ================ 59885.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45143500 73.2713 133.737 216.611 133.737 148.908 -309.016 216.611 -309.016 198.359 GPRESSURE: 45143500 49.0751 13.1923 212.55 31.9765 263.851 -190.083 119.615 -202.383 177.953 PRESSAVG: 45143500 -45.8691 27.5443 -23.2256 27.5443 31.3453 -27.6005 -23.2256 -27.6005 15.6038 GPRESSAVG: 45143500 -44.4492 26.34 -22.8437 26.533 30.7042 -26.4034 -22.5483 -28.3101 14.9285 TIMING: 45143500 CPU: 59884.2, 0.00931261/step Wall: 59884.2, 0.00931261/step, 12.563 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45143500 1879.5055 10456.2303 6812.7631 88.8771 -81512.2971 508.9756 0.0000 0.0000 24440.8837 -37325.0618 310.5979 -61765.9455 -37145.2847 309.5861 140.1793 163.6262 349738.3403 0.3600 0.3945 PRESSURE: 45144000 243.375 -19.8028 64.7846 -19.8028 -83.6872 -176.53 64.7846 -176.53 -211.781 GPRESSURE: 45144000 221.462 -122.675 36.6389 -21.2101 -20.0751 -107.199 -134.609 -226.323 -153.456 PRESSAVG: 45144000 -2.35499 -20.1426 -13.1339 -20.1426 4.88299 -67.1795 -13.1339 -67.1795 16.562 GPRESSAVG: 45144000 -2.16095 -19.8284 -11.6589 -19.2807 3.84999 -67.6225 -13.221 -67.4214 16.3579 TIMING: 45144000 CPU: 59888.8, 0.00924458/step Wall: 59888.8, 0.00924458/step, 12.4699 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45144000 1862.1914 10424.0852 6895.0917 83.3988 -81512.7135 674.1556 0.0000 0.0000 24403.5733 -37170.2175 310.1238 -61573.7908 -36993.7811 310.3421 -17.3646 15.9771 350308.8199 6.3633 6.0157 PRESSURE: 45144500 -829.598 87.2545 195.617 87.2545 -547.588 -55.1863 195.617 -55.1863 -269.066 GPRESSURE: 45144500 -851.057 135.765 76.438 43.1259 -391.975 -126.828 -122.167 -138.22 -324.753 PRESSAVG: 45144500 3.72777 -40.2399 -34.2036 -40.2399 45.6569 -79.5351 -34.2036 -79.5351 -9.99328 GPRESSAVG: 45144500 3.16471 -39.3277 -34.1396 -42.1129 45.9204 -79.1946 -34.0646 -79.2781 -10.9106 TIMING: 45144500 CPU: 59893.4, 0.00921356/step Wall: 59893.4, 0.00921357/step, 12.4268 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45144500 1921.9776 10388.2113 6898.4732 84.7524 -81232.6974 440.2850 0.0000 0.0000 24172.4356 -37326.5623 307.1865 -61498.9979 -37151.1872 309.8520 -548.7508 -522.5952 350113.8460 13.1304 12.7248 LDB: ============= START OF LOAD BALANCING ============== 59899.6 LDB: ============== END OF LOAD BALANCING =============== 59899.6 LDB: =============== DONE WITH MIGRATION ================ 59899.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59900 LDB: Largest compute 454 load 0.049775 is 15.2% of average load 0.327995 LDB: Average compute 0.011227 is 3.4% of average load 0.327995 LDB: TIME 59900 LOAD: AVG 0.327995 MAX 0.357631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59900 LOAD: AVG 0.327995 MAX 0.357631 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59900 LOAD: AVG 0.327995 MAX 0.345752 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59900 LDB: =============== DONE WITH MIGRATION ================ 59900 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45145000 WRITING COORDINATES TO RESTART FILE AT STEP 45145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45145000 -330.352 -149.521 312.835 -149.521 -343.145 42.1162 312.835 42.1162 -200.761 GPRESSURE: 45145000 -461.803 -63.547 89.4571 -185.608 -227.321 84.8855 426.357 50.3596 -92.0339 PRESSAVG: 45145000 62.3727 12.6543 77.511 12.6543 8.68542 -36.2037 77.511 -36.2037 13.4697 GPRESSAVG: 45145000 62.1231 12.3726 77.8668 13.0326 8.61104 -36.7114 76.3848 -35.9862 14.9986 TIMING: 45145000 CPU: 59898.1, 0.00934773/step Wall: 59898.1, 0.00934773/step, 12.6065 hours remaining, 3914.191406 MB of memory 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 1856.8239 10335.4867 6906.6555 98.6086 -81222.9243 435.5786 0.0000 0.0000 24150.6795 -37439.0914 306.9100 -61589.7708 -37251.7967 309.3804 -291.4196 -260.3858 350316.3056 28.1760 28.5776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45145000 PRESSURE: 45145500 27.0046 112.834 211.864 112.834 -540.957 328.812 211.864 328.812 -12.2477 GPRESSURE: 45145500 -43.2284 271.771 165.376 117.734 -268.657 222.548 234.071 203.264 -102.156 PRESSAVG: 45145500 -23.832 24.6051 -3.34357 24.6051 12.1246 27.9577 -3.34357 27.9577 15.1117 GPRESSAVG: 45145500 -23.2718 24.5822 -2.99751 24.2175 12.7983 28.5099 -2.89139 28.56 12.9855 TIMING: 45145500 CPU: 59902.7, 0.00926979/step Wall: 59902.7, 0.00926979/step, 12.5 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45145500 1975.3353 10385.7258 6866.9222 87.4980 -81721.1180 823.9232 0.0000 0.0000 24387.7925 -37193.9209 309.9232 -61581.7134 -37025.4615 308.9776 -175.4002 -138.0137 350462.6413 1.1348 0.8373 PRESSURE: 45146000 33.0707 -204.69 260.542 -204.69 -275.079 -77.7115 260.542 -77.7115 -580.709 GPRESSURE: 45146000 -64.0331 -169.161 409.329 -178.431 -172.649 -165.249 156.964 -149.315 -519.534 PRESSAVG: 45146000 18.2926 15.1639 9.76505 15.1639 -24.1689 19.4901 9.76505 19.4901 15.6953 GPRESSAVG: 45146000 19.1793 15.558 10.1267 13.2059 -25.8991 21.1614 9.011 16.9233 15.0614 TIMING: 45146000 CPU: 59907.4, 0.00928007/step Wall: 59907.4, 0.00928007/step, 12.5126 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45146000 1960.0649 10462.2236 6892.1447 85.8853 -81511.7216 601.4010 0.0000 0.0000 24215.0843 -37294.9178 307.7284 -61510.0021 -37116.8890 308.2128 -274.2390 -252.0720 350232.1861 3.2730 2.7805 PRESSURE: 45146500 -142.706 -144.977 382.819 -144.977 -136.698 148.409 382.819 148.409 50.0763 GPRESSURE: 45146500 -103.668 -87.5977 382.056 -89.8178 -201.356 43.88 379.138 231.993 108.043 PRESSAVG: 45146500 -10.9263 -34.1127 25.0555 -34.1127 49.1996 26.1764 25.0555 26.1764 1.44864 GPRESSAVG: 45146500 -12.4204 -32.4922 24.5739 -33.6829 48.3773 26.2848 26.0227 29.1058 1.66097 TIMING: 45146500 CPU: 59912, 0.00931822/step Wall: 59912, 0.00931822/step, 12.5628 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45146500 1892.4894 10562.2986 6868.9611 67.6996 -81293.3454 527.4773 0.0000 0.0000 24190.8102 -37183.6091 307.4200 -61374.4194 -37003.4276 309.8302 -76.4426 -65.6600 350648.6193 13.2406 12.5393 LDB: ============= START OF LOAD BALANCING ============== 59914.5 LDB: ============== END OF LOAD BALANCING =============== 59914.5 LDB: =============== DONE WITH MIGRATION ================ 59914.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59914.9 LDB: Largest compute 454 load 0.047569 is 14.5% of average load 0.329014 LDB: Average compute 0.011233 is 3.4% of average load 0.329014 LDB: TIME 59914.9 LOAD: AVG 0.329014 MAX 0.35357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59914.9 LOAD: AVG 0.329014 MAX 0.35357 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59914.9 LOAD: AVG 0.329014 MAX 0.346691 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59914.9 LDB: =============== DONE WITH MIGRATION ================ 59914.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45147000 56.6392 176.407 -255.198 176.407 236.065 41.8722 -255.198 41.8722 -213.886 GPRESSURE: 45147000 -4.13585 189.667 -450.365 273.784 340.498 43.9599 -410.398 26.4067 -204.825 PRESSAVG: 45147000 -25.313 2.18896 -25.3638 2.18896 68.5375 -6.32843 -25.3638 -6.32843 -14.7448 GPRESSAVG: 45147000 -27.124 1.29331 -24.6134 5.68515 68.6531 -6.59819 -24.2925 -8.20585 -14.2329 TIMING: 45147000 CPU: 59916.7, 0.00925593/step Wall: 59916.7, 0.00925593/step, 12.4775 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45147000 1913.5355 10423.4550 6835.7955 76.0706 -81319.7638 473.6837 0.0000 0.0000 24273.6014 -37323.6221 308.4721 -61597.2235 -37141.4987 309.3678 26.2728 43.8457 349753.9458 9.4933 9.0987 PRESSURE: 45147500 8.61323 -188.337 -137.292 -188.337 -245.836 52.8217 -137.292 52.8217 317.994 GPRESSURE: 45147500 279.126 -120.65 -208.2 -223.142 -262.163 46.5503 87.4997 12.1159 139.862 PRESSAVG: 45147500 -117.408 -58.0447 -35.9904 -58.0447 68.3571 -4.36302 -35.9904 -4.36302 -6.09745 GPRESSAVG: 45147500 -117.822 -57.632 -36.5926 -57.3994 68.1904 -5.3612 -35.7003 -4.56191 -9.92302 TIMING: 45147500 CPU: 59921.3, 0.00923124/step Wall: 59921.3, 0.00923124/step, 12.4429 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45147500 1921.5708 10551.9713 6884.6596 91.8054 -81363.6216 532.6919 0.0000 0.0000 24502.8258 -36878.0968 311.3851 -61380.9226 -36698.7519 309.4832 26.9237 52.2750 349233.8996 -18.3828 -19.8515 PRESSURE: 45148000 -551.746 155.315 88.9512 155.315 -488.13 -91.782 88.9512 -91.782 364.458 GPRESSURE: 45148000 -433.604 107.528 22.3978 187.557 -453.84 -88.4234 144.056 -96.5874 319.351 PRESSAVG: 45148000 -56.5288 5.34216 37.0684 5.34216 69.5474 24.6163 37.0684 24.6163 -3.98145 GPRESSAVG: 45148000 -56.4881 3.08628 35.425 5.43906 68.9801 23.4994 36.3838 25.0127 -4.25806 TIMING: 45148000 CPU: 59925.9, 0.00925336/step Wall: 59925.9, 0.00925336/step, 12.4715 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45148000 1920.9547 10580.4138 6824.2976 86.7639 -81255.1688 658.2977 0.0000 0.0000 24586.9205 -36597.5206 312.4538 -61184.4411 -36415.1641 311.6273 -225.1391 -189.3641 349601.4112 3.0124 2.7447 LDB: ============= START OF LOAD BALANCING ============== 59929.3 LDB: ============== END OF LOAD BALANCING =============== 59929.3 LDB: =============== DONE WITH MIGRATION ================ 59929.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59929.7 LDB: Largest compute 3083 load 0.046080 is 14.0% of average load 0.328103 LDB: Average compute 0.011219 is 3.4% of average load 0.328103 LDB: TIME 59929.7 LOAD: AVG 0.328103 MAX 0.35533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59929.7 LOAD: AVG 0.328103 MAX 0.35533 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59929.7 LOAD: AVG 0.328103 MAX 0.345725 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59929.7 LDB: =============== DONE WITH MIGRATION ================ 59929.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45148500 230.614 -141.408 376.532 -141.408 800.588 83.4072 376.532 83.4072 73.6589 GPRESSURE: 45148500 268.063 16.6543 422.251 -122.451 792.799 149.952 297.192 177.947 113.501 PRESSAVG: 45148500 -32.7493 18.2853 18.8286 18.2853 -0.641835 13.7989 18.8286 13.7989 14.528 GPRESSAVG: 45148500 -33.6825 19.1356 21.3048 17.9829 -0.71131 13.7657 18.1726 11.2791 14.2751 TIMING: 45148500 CPU: 59930.5, 0.00925205/step Wall: 59930.5, 0.00925205/step, 12.4684 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45148500 1936.6535 10598.2084 6907.2030 92.9762 -81347.9803 660.3571 0.0000 0.0000 24698.4566 -36454.1255 313.8712 -61152.5821 -36281.9417 313.9955 368.2869 391.4544 349224.8858 -6.2877 -6.7062 PRESSURE: 45149000 -387.662 254.199 37.0797 254.199 -310.229 14.79 37.0797 14.79 -413.02 GPRESSURE: 45149000 -402.953 189.744 34.0288 143.797 -359.547 177.798 -11.6133 105.165 -350.079 PRESSAVG: 45149000 -57.5811 -27.0813 -22.653 -27.0813 34.468 -5.13121 -22.653 -5.13121 10.396 GPRESSAVG: 45149000 -57.5563 -27.3995 -24.4609 -25.7108 33.4282 -4.81565 -23.2032 -2.85146 10.9953 TIMING: 45149000 CPU: 59935.2, 0.00926189/step Wall: 59935.2, 0.00926189/step, 12.4804 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45149000 1933.7573 10392.8482 6940.5137 75.9996 -81503.9252 698.9118 0.0000 0.0000 24572.7640 -36889.1306 312.2739 -61461.8946 -36710.6368 312.7341 -370.3038 -370.8597 350998.8118 -4.2390 -4.3776 PRESSURE: 45149500 -5.88915 111.776 -148.221 111.776 212.006 -173.045 -148.221 -173.045 228.635 GPRESSURE: 45149500 235.347 -105.961 -84.9847 -1.09634 83.3033 -142.294 179.397 -161.208 101.029 PRESSAVG: 45149500 17.1558 14.4585 -1.60573 14.4585 -13.1309 -27.4344 -1.60573 -27.4344 2.90676 GPRESSAVG: 45149500 18.1104 13.5233 -1.86027 11.9804 -14.8193 -25.2718 0.0974029 -27.013 3.43594 TIMING: 45149500 CPU: 59939.8, 0.00924604/step Wall: 59939.8, 0.00924604/step, 12.4578 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45149500 1942.1262 10552.3172 6877.2798 89.0992 -81376.0596 587.4120 0.0000 0.0000 24261.2391 -37066.5860 308.3150 -61327.8252 -36893.1433 309.8747 144.9172 139.8929 349568.1336 2.3106 2.2423 LDB: ============= START OF LOAD BALANCING ============== 59944.1 LDB: ============== END OF LOAD BALANCING =============== 59944.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59944.1 LDB: ============= START OF LOAD BALANCING ============== 59944.5 LDB: Largest compute 1884 load 0.041835 is 12.7% of average load 0.328886 LDB: Average compute 0.011251 is 3.4% of average load 0.328886 LDB: TIME 59944.5 LOAD: AVG 0.328886 MAX 0.355721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59944.5 LOAD: AVG 0.328886 MAX 0.355721 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59944.5 LOAD: AVG 0.328886 MAX 0.346547 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59944.5 LDB: =============== DONE WITH MIGRATION ================ 59944.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45150000 WRITING COORDINATES TO RESTART FILE AT STEP 45150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45150000 368.027 44.3298 -2.89115 44.3298 211.177 49.5 -2.89115 49.5 -312.618 GPRESSURE: 45150000 438.881 266.879 41.5936 91.2101 185.344 98.3138 -49.3273 -53.0972 -370.698 PRESSAVG: 45150000 8.86354 -7.99999 27.2228 -7.99999 -7.38857 1.1654 27.2228 1.1654 4.31829 GPRESSAVG: 45150000 10.2646 -10.0254 28.0336 -7.55631 -6.52203 1.14676 28.6564 1.16943 5.90716 TIMING: 45150000 CPU: 59944.5, 0.00932653/step Wall: 59944.5, 0.00932653/step, 12.5649 hours remaining, 3914.191406 MB of memory 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 1943.4963 10421.8789 6881.6969 90.7783 -81771.7102 767.3499 0.0000 0.0000 24334.1007 -37332.4093 309.2409 -61666.5100 -37154.3324 309.6990 88.8620 84.5091 348132.5755 1.9311 3.2166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45150000 PRESSURE: 45150500 -109.531 -29.7481 136.839 -29.7481 -309.074 -94.8543 136.839 -94.8543 251.665 GPRESSURE: 45150500 -126.041 59.3347 263.272 -160.521 -360.839 -10.806 98.7008 -180.381 388.39 PRESSAVG: 45150500 -41.981 1.98985 -5.23366 1.98985 42.5179 34.6022 -5.23366 34.6022 23.9459 GPRESSAVG: 45150500 -42.4636 1.96738 -5.51952 2.87786 43.7287 36.2465 -5.5026 35.7939 23.5482 TIMING: 45150500 CPU: 59949.1, 0.00930114/step Wall: 59949.1, 0.00930114/step, 12.5294 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45150500 1914.4652 10573.3359 6835.7455 101.8132 -81535.3766 514.0236 0.0000 0.0000 24251.1703 -37344.8230 308.1870 -61595.9933 -37174.1795 309.1753 -55.6468 -32.8299 349749.5952 8.1610 8.2711 PRESSURE: 45151000 -176.193 -112.215 -215.645 -112.215 -369.311 321.6 -215.645 321.6 458.878 GPRESSURE: 45151000 -105.396 -1.66999 -278.012 -102.005 -346.695 376.594 -35.5656 324.785 419.744 PRESSAVG: 45151000 -6.25224 -10.0835 12.4683 -10.0835 -19.0104 -26.2238 12.4683 -26.2238 27.2867 GPRESSAVG: 45151000 -5.20712 -8.46957 12.6141 -11.3698 -21.8664 -27.0072 13.2455 -28.3142 26.7769 TIMING: 45151000 CPU: 59953.8, 0.00936291/step Wall: 59953.8, 0.00936291/step, 12.6113 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45151000 1883.0528 10348.6496 6912.8631 101.0201 -81667.4088 615.3935 0.0000 0.0000 24297.0862 -37509.3435 308.7705 -61806.4296 -37330.4537 308.6219 -28.8751 -10.7822 351217.3698 0.6747 -0.0989 LDB: ============= START OF LOAD BALANCING ============== 59959.1 LDB: ============== END OF LOAD BALANCING =============== 59959.1 LDB: =============== DONE WITH MIGRATION ================ 59959.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59959.4 LDB: Largest compute 3084 load 0.043284 is 13.2% of average load 0.327114 LDB: Average compute 0.011207 is 3.4% of average load 0.327114 LDB: TIME 59959.4 LOAD: AVG 0.327114 MAX 0.361517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59959.4 LOAD: AVG 0.327114 MAX 0.361517 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59959.4 LOAD: AVG 0.327114 MAX 0.34487 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59959.4 LDB: =============== DONE WITH MIGRATION ================ 59959.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45151500 189.617 88.6622 283.371 88.6622 283.506 7.36629 283.371 7.36629 237.825 GPRESSURE: 45151500 263.407 -14.4192 267.666 121.255 252.44 3.2293 187.443 -162.438 227.037 PRESSAVG: 45151500 3.88588 -19.2827 -13.3641 -19.2827 10.5711 -37.2943 -13.3641 -37.2943 18.9467 GPRESSAVG: 45151500 3.72402 -21.011 -12.8549 -20.0846 11.7325 -37.4875 -12.3401 -40.0421 17.6777 TIMING: 45151500 CPU: 59958.5, 0.00933905/step Wall: 59958.5, 0.00933905/step, 12.5779 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45151500 1913.9331 10514.5276 6890.8223 90.3447 -81667.3928 795.5405 0.0000 0.0000 24261.1891 -37201.0354 308.3143 -61462.2246 -37030.2825 308.8937 236.9825 247.6281 350414.3691 11.1346 11.0448 PRESSURE: 45152000 -93.0548 -168.519 74.802 -168.519 -347.078 88.156 74.802 88.156 152.367 GPRESSURE: 45152000 36.2398 -91.9637 53.3958 -227.129 -594.662 78.3467 353.689 30.4665 296.572 PRESSAVG: 45152000 -23.4698 -8.06068 -10.4705 -8.06068 22.0645 -45.5804 -10.4705 -45.5804 -16.2707 GPRESSAVG: 45152000 -24.5003 -7.39546 -9.34619 -9.06096 22.2764 -45.3607 -10.3661 -46.51 -16.5965 TIMING: 45152000 CPU: 59963.1, 0.00924844/step Wall: 59963.1, 0.00924844/step, 12.4546 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45152000 1853.3455 10375.1571 6875.4495 89.7576 -81274.4681 560.9320 0.0000 0.0000 24521.0090 -36998.8173 311.6162 -61519.8264 -36820.8891 309.6347 -95.9219 -87.2835 351928.6629 -5.8920 -6.2735 PRESSURE: 45152500 477.818 -86.2138 115.204 -86.2138 701.477 -63.6437 115.204 -63.6437 713.196 GPRESSURE: 45152500 428.919 -186.298 83.4824 -30.2325 823.96 -141.954 43.9578 -78.5883 643.071 PRESSAVG: 45152500 -5.45681 33.0912 -75.4914 33.0912 16.1 37.5536 -75.4914 37.5536 -10.0606 GPRESSAVG: 45152500 -6.87295 33.6408 -74.7435 33.2053 16.1671 36.1713 -76.4447 36.9328 -8.91828 TIMING: 45152500 CPU: 59967.7, 0.00928322/step Wall: 59967.7, 0.00928322/step, 12.5001 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45152500 1906.9674 10345.5099 6831.0174 88.2624 -81505.7192 826.0846 0.0000 0.0000 24297.9710 -37209.9064 308.7818 -61507.8774 -37035.3429 309.8569 630.8305 631.9833 349453.4250 0.1942 0.1253 LDB: ============= START OF LOAD BALANCING ============== 59973.9 LDB: ============== END OF LOAD BALANCING =============== 59973.9 LDB: =============== DONE WITH MIGRATION ================ 59973.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59974.3 LDB: Largest compute 3084 load 0.043175 is 13.1% of average load 0.329838 LDB: Average compute 0.011241 is 3.4% of average load 0.329838 LDB: TIME 59974.3 LOAD: AVG 0.329838 MAX 0.357364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59974.3 LOAD: AVG 0.329838 MAX 0.357364 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59974.3 LOAD: AVG 0.329838 MAX 0.347673 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59974.3 LDB: =============== DONE WITH MIGRATION ================ 59974.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45153000 -41.156 -311.383 -209.843 -311.383 -67.481 56.0467 -209.843 56.0467 155.661 GPRESSURE: 45153000 134.59 -484.429 -155.84 -289.629 -217.863 99.5453 -216.123 -11.5081 106.609 PRESSAVG: 45153000 -25.203 29.5123 -9.95591 29.5123 64.4249 -1.77624 -9.95591 -1.77624 3.61922 GPRESSAVG: 45153000 -24.2993 29.8905 -10.5341 27.7954 62.0524 -1.91573 -11.2276 -1.60035 5.02399 TIMING: 45153000 CPU: 59972.4, 0.00935379/step Wall: 59972.4, 0.00935379/step, 12.5938 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45153000 1891.7485 10350.9990 6847.6132 89.8296 -81600.3664 658.1450 0.0000 0.0000 24556.0689 -37205.9621 312.0617 -61762.0311 -37022.9531 309.6083 15.6746 7.7785 349060.3533 14.2804 14.2590 PRESSURE: 45153500 215.964 121.413 141.599 121.413 96.2994 -228.798 141.599 -228.798 530.791 GPRESSURE: 45153500 178.432 49.6161 235.502 7.82178 6.22979 -145.653 165.96 -156.129 642.911 PRESSAVG: 45153500 38.628 -1.40415 -16.5134 -1.40415 -42.791 -1.35008 -16.5134 -1.35008 -15.4871 GPRESSAVG: 45153500 35.7035 0.22197 -15.131 -0.337944 -41.4231 0.158745 -17.06 -2.18328 -13.4346 TIMING: 45153500 CPU: 59977.1, 0.00930452/step Wall: 59977.1, 0.00930452/step, 12.5262 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45153500 1877.1069 10380.8405 6888.2145 100.5890 -81355.0224 563.8213 0.0000 0.0000 24654.9679 -36889.4822 313.3185 -61544.4501 -36698.2778 310.2508 281.0181 275.8574 349591.4942 -6.5500 -6.3847 PRESSURE: 45154000 341.986 194.31 71.5223 194.31 -402.879 103.383 71.5223 103.383 68.1045 GPRESSURE: 45154000 428.931 34.4652 158.335 206.39 -479.501 326.963 121.493 120.328 122.691 PRESSAVG: 45154000 59.3045 6.00011 5.39351 6.00011 6.27909 -0.529862 5.39351 -0.529862 0.552918 GPRESSAVG: 45154000 60.3023 4.92233 5.71242 6.15305 4.50977 -0.782953 6.27959 -0.486326 0.970883 TIMING: 45154000 CPU: 59981.7, 0.00935753/step Wall: 59981.7, 0.00935753/step, 12.5963 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45154000 1842.2486 10451.1361 6795.0176 87.4067 -81127.8616 398.4346 0.0000 0.0000 24665.4478 -36888.1701 313.4517 -61553.6179 -36711.2489 311.9273 2.4041 24.0402 351072.8226 22.0455 21.9277 PRESSURE: 45154500 -556.506 88.9975 293.867 88.9975 278.094 18.5397 293.867 18.5397 -392.761 GPRESSURE: 45154500 -365.885 112.195 204.191 87.5909 257.117 -23.8874 302.181 -10.0882 -450.909 PRESSAVG: 45154500 49.9264 23.2816 14.2434 23.2816 -11.5406 -21.9053 14.2434 -21.9053 5.02723 GPRESSAVG: 45154500 50.4588 25.6547 13.7588 23.5468 -13.2017 -21.742 11.5786 -22.2578 4.52509 TIMING: 45154500 CPU: 59986.4, 0.00930268/step Wall: 59986.4, 0.00930268/step, 12.5211 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45154500 1927.1791 10590.8423 6829.7881 90.1774 -80945.2434 399.9069 0.0000 0.0000 24460.9175 -36646.4322 310.8525 -61107.3497 -36477.2375 311.3763 -223.7243 -186.5590 350695.5866 14.4710 13.9274 LDB: ============= START OF LOAD BALANCING ============== 59988.9 LDB: ============== END OF LOAD BALANCING =============== 59988.9 LDB: =============== DONE WITH MIGRATION ================ 59988.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59989.2 LDB: Largest compute 1536 load 0.044329 is 13.5% of average load 0.328249 LDB: Average compute 0.011202 is 3.4% of average load 0.328249 LDB: TIME 59989.2 LOAD: AVG 0.328249 MAX 0.353812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 59989.2 LOAD: AVG 0.328249 MAX 0.353812 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 59989.2 LOAD: AVG 0.328249 MAX 0.345695 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 59989.2 LDB: =============== DONE WITH MIGRATION ================ 59989.2 Info: useSync: 1 useProxySync: 0 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 -134.255 -179.866 -35.9009 -179.866 -91.6129 -58.0331 -35.9009 -58.0331 -344.682 GPRESSURE: 45155000 -192.681 -30.5601 -57.5652 -64.6665 -112.783 -73.8074 -171.746 -11.2191 -247.658 PRESSAVG: 45155000 30.8934 44.8583 36.4601 44.8583 -9.01981 -107.768 36.4601 -107.768 9.53269 GPRESSAVG: 45155000 30.2762 46.2527 37.3736 44.7133 -9.75798 -109.336 36.892 -109.234 9.17836 TIMING: 45155000 CPU: 59991.1, 0.00935541/step Wall: 59991.1, 0.00935541/step, 12.5908 hours remaining, 3914.191406 MB of memory 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 1918.8875 10397.7705 6836.1682 90.4009 -81536.4911 727.1262 0.0000 0.0000 24483.2226 -37082.9153 311.1360 -61566.1379 -36909.3627 311.8660 -190.1832 -184.3742 351227.6310 10.4688 9.8989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45155000 PRESSURE: 45155500 19.7852 -111.5 116.216 -111.5 -171.348 -245.62 116.216 -245.62 -805.392 GPRESSURE: 45155500 67.8559 -156.006 149.34 98.5835 -102.587 -213.183 264.956 -71.641 -874.65 PRESSAVG: 45155500 20.2286 11.4438 1.02418 11.4438 -10.2081 -12.992 1.02418 -12.992 -9.02259 GPRESSAVG: 45155500 20.7558 10.9357 0.456104 10.6308 -10.0083 -11.9415 3.01882 -13.8603 -9.22956 TIMING: 45155500 CPU: 59995.7, 0.00931618/step Wall: 59995.7, 0.00931617/step, 12.5367 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45155500 1914.3945 10272.1812 6863.3973 90.0202 -81579.8751 634.8928 0.0000 0.0000 24343.0489 -37461.9402 309.3546 -61804.9890 -37285.7353 308.8588 -318.9849 -303.1271 349476.2520 0.3327 0.5060 PRESSURE: 45156000 94.7045 -178.489 60.6102 -178.489 470.479 -83.0605 60.6102 -83.0605 325.107 GPRESSURE: 45156000 227.11 -95.6726 124.343 -89.8129 441.85 -45.1998 167.164 -219.517 336.551 PRESSAVG: 45156000 -6.52286 -42.6226 -55.359 -42.6226 -46.1862 -28.131 -55.359 -28.131 -4.61124 GPRESSAVG: 45156000 -6.58252 -42.163 -56.8841 -41.3335 -47.181 -27.132 -53.887 -28.7191 -4.26023 TIMING: 45156000 CPU: 60000.4, 0.00929295/step Wall: 60000.4, 0.00929296/step, 12.5042 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45156000 1894.7251 10417.7196 6849.5390 91.2116 -81785.3436 842.8639 0.0000 0.0000 24352.9911 -37336.2934 309.4810 -61689.2844 -37168.5089 308.8465 296.7634 335.1704 348888.5842 -19.1068 -19.3413 LDB: ============= START OF LOAD BALANCING ============== 60003.8 LDB: ============== END OF LOAD BALANCING =============== 60003.8 LDB: =============== DONE WITH MIGRATION ================ 60003.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60004.1 LDB: Largest compute 454 load 0.046212 is 14.1% of average load 0.328579 LDB: Average compute 0.011228 is 3.4% of average load 0.328579 LDB: TIME 60004.1 LOAD: AVG 0.328579 MAX 0.361583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60004.1 LOAD: AVG 0.328579 MAX 0.361583 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60004.1 LOAD: AVG 0.328579 MAX 0.346345 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60004.1 LDB: =============== DONE WITH MIGRATION ================ 60004.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45156500 -34.8179 267.979 382.742 267.979 -239.746 -86.3881 382.742 -86.3881 571.759 GPRESSURE: 45156500 24.7863 141.478 133.697 277.688 -248.008 -21.172 394.934 -56.9764 570.831 PRESSAVG: 45156500 -2.65394 -1.88697 -27.9059 -1.88697 -2.85585 -10.0243 -27.9059 -10.0243 -38.4578 GPRESSAVG: 45156500 -0.931755 0.496343 -26.8136 -1.03319 -3.5001 -9.40521 -28.0519 -8.82504 -39.0605 TIMING: 45156500 CPU: 60005.1, 0.00936378/step Wall: 60005.1, 0.00936378/step, 12.5982 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45156500 1844.9540 10393.9937 6828.4722 90.7228 -81692.3909 730.3389 0.0000 0.0000 24422.0918 -37381.8175 310.3591 -61803.9093 -37210.0899 308.7412 99.0649 115.8696 349143.3908 -14.6559 -14.4974 PRESSURE: 45157000 -471.371 46.3614 -98.7847 46.3614 -291.291 -119.829 -98.7847 -119.829 -424.426 GPRESSURE: 45157000 -515.26 17.528 -8.34698 145.179 -136.46 -126.352 -123.934 -159.524 -466.566 PRESSAVG: 45157000 31.6884 13.6087 25.8828 13.6087 -28.5261 -40.6253 25.8828 -40.6253 23.5516 GPRESSAVG: 45157000 32.5092 12.9925 27.138 14.6702 -27.9578 -41.1683 25.7056 -40.3711 22.1137 TIMING: 45157000 CPU: 60009.7, 0.00938637/step Wall: 60009.7, 0.00938637/step, 12.6273 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45157000 1925.6081 10500.7758 6839.0229 83.8196 -81585.0708 597.1927 0.0000 0.0000 24330.4524 -37308.1993 309.1946 -61638.6517 -37140.6428 308.5131 -395.6961 -372.7621 349782.7443 8.9047 8.8884 PRESSURE: 45157500 322.563 48.6225 -312.098 48.6225 459.16 30.1797 -312.098 30.1797 410.922 GPRESSURE: 45157500 471.183 -92.5873 -169.553 97.1052 456.17 -50.2061 -304.818 99.9407 331.618 PRESSAVG: 45157500 12.9058 73.3255 -18.7712 73.3255 -27.6834 -40.9546 -18.7712 -40.9546 -15.1954 GPRESSAVG: 45157500 12.3855 72.1128 -19.8358 74.6089 -27.4816 -41.737 -17.3267 -38.9955 -14.3573 TIMING: 45157500 CPU: 60014.5, 0.00945248/step Wall: 60014.5, 0.00945248/step, 12.7149 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45157500 1895.7395 10477.8748 6889.4358 86.8698 -81805.9540 892.0956 0.0000 0.0000 24404.3199 -37159.6187 310.1333 -61563.9386 -36977.9298 310.5815 397.5480 419.6569 348964.6509 -9.9910 -9.8178 LDB: ============= START OF LOAD BALANCING ============== 60018.8 LDB: ============== END OF LOAD BALANCING =============== 60018.8 LDB: =============== DONE WITH MIGRATION ================ 60018.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60019.2 LDB: Largest compute 3084 load 0.044589 is 13.5% of average load 0.329168 LDB: Average compute 0.011235 is 3.4% of average load 0.329168 LDB: TIME 60019.2 LOAD: AVG 0.329168 MAX 0.355217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60019.2 LOAD: AVG 0.329168 MAX 0.355217 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60019.2 LOAD: AVG 0.329168 MAX 0.34641 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60019.2 LDB: =============== DONE WITH MIGRATION ================ 60019.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45158000 419.57 225.611 -326.859 225.611 494.184 -192.485 -326.859 -192.485 662.548 GPRESSURE: 45158000 621.142 258.574 -323.323 277.411 474.074 -93.7535 -324.041 -156.092 566.506 PRESSAVG: 45158000 0.129799 3.03289 28.697 3.03289 -12.746 2.36446 28.697 2.36446 -15.1224 GPRESSAVG: 45158000 0.622044 3.21531 28.9876 2.73845 -12.002 4.09539 27.3405 1.99711 -16.3781 TIMING: 45158000 CPU: 60019.2, 0.00937513/step Wall: 60019.2, 0.00937513/step, 12.6096 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45158000 1905.1960 10450.4258 6864.5963 87.8071 -81606.9210 762.8009 0.0000 0.0000 24358.2187 -37177.8762 309.5474 -61536.0950 -37009.0520 309.1788 525.4339 553.9071 349955.2778 -9.2462 -9.2527 PRESSURE: 45158500 -243.916 184.929 227.998 184.929 -23.1931 -232.5 227.998 -232.5 129.681 GPRESSURE: 45158500 -266.589 65.2517 154.142 98.2517 -20.4496 -330.581 78.1156 -191.51 210.997 PRESSAVG: 45158500 1.09735 -5.89175 1.38283 -5.89175 -9.61534 -12.252 1.38283 -12.252 -18.4759 GPRESSAVG: 45158500 0.19025 -5.30423 0.211273 -8.02374 -11.4066 -11.9996 1.42179 -12.6884 -16.2171 TIMING: 45158500 CPU: 60023.8, 0.00930061/step Wall: 60023.8, 0.00930061/step, 12.508 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45158500 1891.4076 10419.4492 6880.8705 93.2215 -81341.2100 592.4436 0.0000 0.0000 24349.1775 -37114.6401 309.4325 -61463.8176 -36935.6699 309.6714 -45.8095 -25.3471 349136.8705 -8.9980 -9.1445 PRESSURE: 45159000 -428.245 43.9237 -412.13 43.9237 22.9196 164.182 -412.13 164.182 29.4164 GPRESSURE: 45159000 -399.392 -4.00063 -365.337 141.536 168.729 122.811 -357.417 -74.7586 -75.8015 PRESSAVG: 45159000 16.1417 -7.88397 -9.89192 -7.88397 -29.6413 -34.5073 -9.89192 -34.5073 -13.5213 GPRESSAVG: 45159000 13.8628 -7.85213 -7.65325 -7.30093 -31.034 -36.1675 -9.10076 -32.9689 -12.4015 TIMING: 45159000 CPU: 60028.5, 0.00932458/step Wall: 60028.5, 0.00932458/step, 12.539 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45159000 1916.8879 10514.7589 6860.3309 95.8210 -81219.6958 481.5701 0.0000 0.0000 24409.3873 -36940.9396 310.1977 -61350.3269 -36767.0188 310.2205 -125.3031 -102.1548 350937.6225 -9.0070 -9.8576 LDB: ============= START OF LOAD BALANCING ============== 60033.7 LDB: ============== END OF LOAD BALANCING =============== 60033.7 LDB: =============== DONE WITH MIGRATION ================ 60033.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60034.1 LDB: Largest compute 3084 load 0.044531 is 13.6% of average load 0.327846 LDB: Average compute 0.011184 is 3.4% of average load 0.327846 LDB: TIME 60034.1 LOAD: AVG 0.327846 MAX 0.359818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60034.1 LOAD: AVG 0.327846 MAX 0.359818 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60034.1 LOAD: AVG 0.327846 MAX 0.345653 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60034.1 LDB: =============== DONE WITH MIGRATION ================ 60034.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45159500 267.913 211.856 297.194 211.856 138.627 171.715 297.194 171.715 486.006 GPRESSURE: 45159500 232.849 308.188 308.971 228.67 207.228 55.5258 300.21 16.5626 532.325 PRESSAVG: 45159500 22.5317 24.1979 -48.6238 24.1979 -34.9289 -60.5208 -48.6238 -60.5208 3.40367 GPRESSAVG: 45159500 21.6658 24.2883 -48.9264 25.3601 -32.5302 -60.5842 -49.8749 -60.9606 2.74234 TIMING: 45159500 CPU: 60033.1, 0.00931758/step Wall: 60033.1, 0.00931758/step, 12.5283 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45159500 1864.3861 10320.7939 6810.7467 82.8770 -81390.8647 680.5795 0.0000 0.0000 24529.0318 -37102.4498 311.7181 -61631.4816 -36918.1629 310.1421 297.5151 324.1341 350876.5491 -2.9979 -2.7073 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 -203.698 -498.952 -116.841 -498.952 -120.89 25.234 -116.841 25.234 -632.947 GPRESSURE: 45160000 -96.0062 -478.604 10.559 -308.415 -210.516 -45.4385 -254.915 19.8747 -645.886 PRESSAVG: 45160000 -2.88081 38.9445 -43.7239 38.9445 -91.5301 -86.3179 -43.7239 -86.3179 24.2341 GPRESSAVG: 45160000 -2.35468 41.4487 -42.8349 39.1208 -92.4012 -86.8206 -43.8714 -85.7259 24.6595 TIMING: 45160000 CPU: 60037.8, 0.00932369/step Wall: 60037.8, 0.00932369/step, 12.5352 hours remaining, 3914.191406 MB of memory 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 1887.6138 10397.2176 6843.8557 92.3138 -81308.0182 584.3262 0.0000 0.0000 24422.8499 -37079.8411 310.3688 -61502.6911 -36899.9197 310.0252 -319.1783 -317.4693 351547.6610 -23.3923 -23.3655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45160000 PRESSURE: 45160500 -540.434 -80.5338 -82.159 -80.5338 -605.32 338.921 -82.159 338.921 -56.5399 GPRESSURE: 45160500 -489.268 -100.419 -115.175 -208.482 -502.49 109.984 145.212 84.3911 -139.112 PRESSAVG: 45160500 29.4893 -0.765978 -48.1195 -0.765978 -34.9225 -36.8332 -48.1195 -36.8332 -9.03698 GPRESSAVG: 45160500 28.2963 -2.32178 -49.5649 -1.74358 -33.4387 -36.4517 -48.5598 -36.3516 -9.14352 TIMING: 45160500 CPU: 60042.5, 0.00940321/step Wall: 60042.5, 0.00940321/step, 12.6408 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45160500 1932.7609 10449.9440 6870.5235 105.4333 -81124.4404 397.2857 0.0000 0.0000 24363.9917 -37004.5012 309.6208 -61368.4929 -36834.3873 310.4711 -400.7647 -376.9567 351349.9397 -4.8234 -4.7620 LDB: ============= START OF LOAD BALANCING ============== 60048.7 LDB: ============== END OF LOAD BALANCING =============== 60048.7 LDB: =============== DONE WITH MIGRATION ================ 60048.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60049.1 LDB: Largest compute 3083 load 0.045630 is 13.9% of average load 0.327481 LDB: Average compute 0.011207 is 3.4% of average load 0.327481 LDB: TIME 60049.1 LOAD: AVG 0.327481 MAX 0.355983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60049.1 LOAD: AVG 0.327481 MAX 0.355983 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60049.1 LOAD: AVG 0.327481 MAX 0.34487 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60049.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60049.1 PRESSURE: 45161000 -28.945 -267.98 190.157 -267.98 377.903 123.983 190.157 123.983 139.907 GPRESSURE: 45161000 -40.9894 -213.978 98.6792 -166.937 578.101 74.3058 287.353 313.789 12.4123 PRESSAVG: 45161000 36.4548 63.0439 -15.2513 63.0439 11.507 -4.66731 -15.2513 -4.66731 3.78787 GPRESSAVG: 45161000 36.7035 61.8094 -15.2013 60.9439 13.27 -4.21033 -16.2348 -4.2323 3.0802 TIMING: 45161000 CPU: 60047.2, 0.00937461/step Wall: 60047.2, 0.00937461/step, 12.601 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45161000 1861.0589 10333.4633 6845.0034 84.4777 -80990.3675 395.8486 0.0000 0.0000 24498.6559 -36971.8597 311.3321 -61470.5156 -36791.8119 310.5524 162.9550 183.1747 350857.4931 17.2499 17.6846 PRESSURE: 45161500 613.988 -91.5547 -192.944 -91.5547 198.615 -142.353 -192.944 -142.353 -15.5442 GPRESSURE: 45161500 596.686 -95.2386 -154.415 63.5162 79.4674 -118.458 -64.6082 -123.695 150.103 PRESSAVG: 45161500 32.493 33.3298 -15.6633 33.3298 -15.2382 0.632148 -15.6633 0.632148 6.45615 GPRESSAVG: 45161500 32.5506 29.9834 -17.275 32.6503 -16.7856 0.467199 -14.5764 -0.862336 7.09677 TIMING: 45161500 CPU: 60051.8, 0.00923646/step Wall: 60051.8, 0.00923646/step, 12.4141 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45161500 1875.9953 10309.4162 6815.3195 97.1565 -81248.4275 598.6768 0.0000 0.0000 24298.7532 -37253.1100 308.7917 -61551.8632 -37066.7764 309.1468 265.6865 275.4189 350805.0962 7.9036 7.6206 PRESSURE: 45162000 -88.5622 11.1356 -105.13 11.1356 128.762 -120.088 -105.13 -120.088 -214.477 GPRESSURE: 45162000 95.1808 125.568 -101.684 17.4244 52.1293 22.7944 -43.7357 4.64843 -230.846 PRESSAVG: 45162000 71.5672 17.5743 16.1244 17.5743 -103.634 47.5942 16.1244 47.5942 -3.18627 GPRESSAVG: 45162000 72.0114 21.5524 16.6627 18.1189 -104.965 48.6695 16.374 46.9286 -4.58665 TIMING: 45162000 CPU: 60056.4, 0.00929615/step Wall: 60056.4, 0.00929615/step, 12.493 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45162000 1922.3194 10541.2818 6886.7372 94.1123 -81424.7964 635.9186 0.0000 0.0000 24362.0582 -36982.3690 309.5962 -61344.4272 -36816.8654 309.8469 -58.0923 -27.8454 351212.3828 -11.7512 -12.5133 PRESSURE: 45162500 -306.926 181.341 191.867 181.341 -146.76 -184.727 191.867 -184.727 -150.958 GPRESSURE: 45162500 -236.575 109.214 86.4061 179.481 -26.446 -197.245 95.4765 -70.6385 -263.368 PRESSAVG: 45162500 44.2309 50.4658 30.8268 50.4658 -84.6457 44.6197 30.8268 44.6197 20.885 GPRESSAVG: 45162500 44.723 47.711 29.3177 52.1802 -83.9028 45.8833 30.6638 43.3414 22.1874 TIMING: 45162500 CPU: 60061.1, 0.0093003/step Wall: 60061.1, 0.0093003/step, 12.4973 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45162500 1968.7535 10488.4202 6816.1281 91.5647 -81085.4214 445.9699 0.0000 0.0000 24339.0913 -36935.4936 309.3043 -61274.5849 -36754.2924 311.3312 -201.5481 -175.4631 352055.0102 -6.5099 -5.6641 LDB: ============= START OF LOAD BALANCING ============== 60063.6 LDB: ============== END OF LOAD BALANCING =============== 60063.6 LDB: =============== DONE WITH MIGRATION ================ 60063.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60063.9 LDB: Largest compute 454 load 0.042332 is 12.9% of average load 0.327823 LDB: Average compute 0.011190 is 3.4% of average load 0.327823 LDB: TIME 60063.9 LOAD: AVG 0.327823 MAX 0.356382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60063.9 LOAD: AVG 0.327823 MAX 0.356382 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60063.9 LOAD: AVG 0.327823 MAX 0.345606 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60063.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60063.9 PRESSURE: 45163000 277.617 330.326 202.381 330.326 -113.478 75.395 202.381 75.395 241.801 GPRESSURE: 45163000 343.38 5.99398 110.264 395.783 -103.626 149.677 239.499 -119.9 214.121 PRESSAVG: 45163000 73.5347 -10.0055 -17.3821 -10.0055 -37.2045 -19.0786 -17.3821 -19.0786 -14.853 GPRESSAVG: 45163000 75.8685 -9.94356 -18.1924 -12.0713 -38.1196 -18.5313 -19.1731 -17.0262 -14.188 TIMING: 45163000 CPU: 60065.8, 0.00931475/step Wall: 60065.8, 0.00931476/step, 12.5154 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45163000 1935.0645 10395.3143 6847.5476 100.7437 -81249.0799 630.5120 0.0000 0.0000 24422.0767 -36917.8212 310.3589 -61339.8979 -36746.4154 310.4345 135.3132 151.2916 351983.4634 7.1591 7.8536 PRESSURE: 45163500 105.823 35.9344 -91.7187 35.9344 -418.968 -384.284 -91.7187 -384.284 -158.547 GPRESSURE: 45163500 -133.745 9.9965 64.8357 127.682 -197.424 -408.579 -20.6447 -266.847 -107.179 PRESSAVG: 45163500 40.4277 -24.0695 -34.0806 -24.0695 -6.22063 -1.5021 -34.0806 -1.5021 15.0682 GPRESSAVG: 45163500 39.417 -24.7282 -34.9325 -22.2582 -5.44981 -3.93242 -33.0269 0.365625 15.1124 TIMING: 45163500 CPU: 60070.4, 0.00928426/step Wall: 60070.4, 0.00928426/step, 12.4731 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45163500 1930.5954 10621.6038 6843.6488 83.2773 -81190.2221 498.7416 0.0000 0.0000 24469.6988 -36742.6564 310.9641 -61212.3552 -36572.3420 311.5475 -157.2307 -146.1158 351420.2445 16.4251 16.3599 PRESSURE: 45164000 -260.857 -171.798 137.916 -171.798 -343.488 239.775 137.916 239.775 -499.485 GPRESSURE: 45164000 -305.677 -152.387 173.703 -111.162 -227.221 82.8208 -11.1245 77.0213 -542.266 PRESSAVG: 45164000 -21.437 26.5454 -29.9264 26.5454 -84.8498 -15.8893 -29.9264 -15.8893 6.05284 GPRESSAVG: 45164000 -21.8423 28.6801 -27.7193 23.597 -85.0027 -16.5317 -30.1214 -17.2396 4.46999 TIMING: 45164000 CPU: 60075, 0.00926279/step Wall: 60075, 0.00926279/step, 12.443 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45164000 1911.9997 10312.9829 6890.8889 94.6261 -81276.8169 627.6354 0.0000 0.0000 24229.9743 -37208.7095 307.9177 -61438.6838 -37035.2073 310.1868 -367.9433 -358.3883 352610.0429 -33.4113 -34.1250 LDB: ============= START OF LOAD BALANCING ============== 60078.4 LDB: ============== END OF LOAD BALANCING =============== 60078.4 LDB: =============== DONE WITH MIGRATION ================ 60078.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60078.8 LDB: Largest compute 3084 load 0.046380 is 14.2% of average load 0.325973 LDB: Average compute 0.011160 is 3.4% of average load 0.325973 LDB: TIME 60078.8 LOAD: AVG 0.325973 MAX 0.35382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60078.8 LOAD: AVG 0.325973 MAX 0.35382 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60078.8 LOAD: AVG 0.325973 MAX 0.343628 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60078.8 LDB: =============== DONE WITH MIGRATION ================ 60078.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45164500 -63.4496 71.1013 290.79 71.1013 -337.702 30.3312 290.79 30.3312 319.439 GPRESSURE: 45164500 81.0703 28.6297 451.661 53.0511 -309.032 4.57814 338.443 180.591 227.165 PRESSAVG: 45164500 72.6096 -82.7701 -45.1161 -82.7701 -40.9656 -37.6987 -45.1161 -37.6987 -17.318 GPRESSAVG: 45164500 73.302 -84.7314 -46.6388 -82.5475 -39.8734 -38.0916 -46.3017 -35.76 -17.3979 TIMING: 45164500 CPU: 60079.7, 0.00929494/step Wall: 60079.7, 0.00929494/step, 12.4849 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45164500 1858.9762 10343.4924 6855.8192 89.9710 -81213.4344 631.3481 0.0000 0.0000 24510.0494 -36923.7782 311.4769 -61433.8276 -36746.3881 309.2265 -27.2374 -0.2659 351319.2612 4.7753 5.3436 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 -483.164 -238.648 222.121 -238.648 182.265 -202.75 222.121 -202.75 -361.8 GPRESSURE: 45165000 -326.239 -147.617 54.5475 -354.517 -121.618 -372.442 170.111 -299.788 -209.29 PRESSAVG: 45165000 45.8556 -52.0656 0.980086 -52.0656 -49.9351 -35.494 0.980086 -35.494 2.45742 GPRESSAVG: 45165000 45.8906 -51.2132 0.238452 -53.4897 -49.6809 -36.3745 0.557267 -37.2334 1.81697 TIMING: 45165000 CPU: 60084.3, 0.00933563/step Wall: 60084.3, 0.00933563/step, 12.5383 hours remaining, 3914.191406 MB of memory 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 1929.8490 10509.7010 6902.6458 81.8900 -81331.4495 640.5453 0.0000 0.0000 24388.4622 -36878.3561 309.9318 -61266.8184 -36712.9474 311.3060 -220.8996 -219.0490 349642.7644 -0.5407 -0.6577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45165000 PRESSURE: 45165500 -136.907 13.4213 227.365 13.4213 286.34 127.911 227.365 127.911 -365.135 GPRESSURE: 45165500 -153.399 -223.463 271.863 -52.2142 240.523 20.4891 359.335 168.319 -240.089 PRESSAVG: 45165500 87.3751 -46.4685 -46.4325 -46.4685 -19.2243 36.4089 -46.4325 36.4089 18.4205 GPRESSAVG: 45165500 85.5948 -47.9508 -45.2792 -47.0569 -17.8836 37.1949 -47.7926 37.9129 19.1977 TIMING: 45165500 CPU: 60089, 0.00928247/step Wall: 60089, 0.00928247/step, 12.4656 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45165500 1868.2493 10513.7501 6896.0213 94.9145 -81345.0395 533.8810 0.0000 0.0000 24497.5776 -36940.6457 311.3184 -61438.2233 -36758.5287 310.8747 -71.9005 -50.9885 348456.2065 28.8571 28.9696 LDB: ============= START OF LOAD BALANCING ============== 60093.3 LDB: ============== END OF LOAD BALANCING =============== 60093.3 LDB: =============== DONE WITH MIGRATION ================ 60093.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60093.7 LDB: Largest compute 3083 load 0.043958 is 13.4% of average load 0.327854 LDB: Average compute 0.011190 is 3.4% of average load 0.327854 LDB: TIME 60093.7 LOAD: AVG 0.327854 MAX 0.351919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60093.7 LOAD: AVG 0.327854 MAX 0.351919 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60093.7 LOAD: AVG 0.327854 MAX 0.345634 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60093.7 LDB: =============== DONE WITH MIGRATION ================ 60093.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45166000 342.685 -292.303 187.914 -292.303 322.888 -450.723 187.914 -450.723 -108.668 GPRESSURE: 45166000 487.864 -356.558 72.8437 -317.857 299.523 -521.206 142.948 -319.945 -128.455 PRESSAVG: 45166000 16.1705 -22.1326 12.6532 -22.1326 -8.61072 -28.6277 12.6532 -28.6277 28.5936 GPRESSAVG: 45166000 16.8056 -21.2294 15.0385 -24.4211 -7.03593 -30.4492 13.0459 -29.4034 27.345 TIMING: 45166000 CPU: 60093.6, 0.00928204/step Wall: 60093.6, 0.00928204/step, 12.4637 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45166000 1917.5174 10474.4891 6831.8666 75.7554 -81245.8599 514.0715 0.0000 0.0000 24507.8055 -36924.3544 311.4484 -61432.1599 -36748.2253 310.9567 185.6350 219.6442 349030.9095 12.0511 12.3716 PRESSURE: 45166500 460.306 -43.7191 30.9521 -43.7191 619.781 16.1285 30.9521 16.1285 -116.629 GPRESSURE: 45166500 346.189 19.1545 -188.459 -89.2657 633.397 -223.623 120.138 -9.34224 -39.923 PRESSAVG: 45166500 -22.3635 -23.3301 -33.4104 -23.3301 38.5324 -44.5726 -33.4104 -44.5726 9.17372 GPRESSAVG: 45166500 -21.402 -23.6771 -35.2007 -23.6464 38.852 -44.4392 -31.9165 -41.3325 11.1421 TIMING: 45166500 CPU: 60098.2, 0.0092314/step Wall: 60098.2, 0.00923139/step, 12.3944 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45166500 1894.5638 10439.7399 6894.2151 86.3145 -81427.7511 614.9738 0.0000 0.0000 24343.4973 -37154.4468 309.3603 -61497.9440 -36978.2678 309.8087 321.1527 313.2211 349473.0641 8.4475 9.5307 PRESSURE: 45167000 -23.5382 -121.905 387.445 -121.905 235.57 142.497 387.445 142.497 551.763 GPRESSURE: 45167000 53.5882 -88.4432 441.065 -173.395 283.174 -46.452 316.683 233.611 510.024 PRESSAVG: 45167000 -40.1528 -30.4567 5.96236 -30.4567 -8.9193 -37.8153 5.96236 -37.8153 1.81244 GPRESSAVG: 45167000 -42.7195 -31.5451 5.9702 -29.2454 -7.5841 -38.5579 5.12813 -39.1419 0.503906 TIMING: 45167000 CPU: 60102.9, 0.00924814/step Wall: 60102.9, 0.00924814/step, 12.4156 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45167000 1942.2723 10392.5567 6856.4457 83.9902 -81557.3114 715.3343 0.0000 0.0000 24435.5722 -37131.1401 310.5304 -61566.7123 -36949.4853 309.8233 254.5984 282.2621 352123.8107 -15.7532 -16.5999 LDB: ============= START OF LOAD BALANCING ============== 60108.1 LDB: ============== END OF LOAD BALANCING =============== 60108.1 LDB: =============== DONE WITH MIGRATION ================ 60108.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60108.5 LDB: Largest compute 3084 load 0.042436 is 13.0% of average load 0.327452 LDB: Average compute 0.011205 is 3.4% of average load 0.327452 LDB: TIME 60108.5 LOAD: AVG 0.327452 MAX 0.351936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60108.5 LOAD: AVG 0.327452 MAX 0.351936 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60108.5 LOAD: AVG 0.327452 MAX 0.344598 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60108.5 LDB: =============== DONE WITH MIGRATION ================ 60108.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45167500 -163.61 27.5933 427.636 27.5933 543.309 195.196 427.636 195.196 -565.264 GPRESSURE: 45167500 -220.694 -119.683 422.593 -42.4141 445.837 171.633 329.372 245.467 -337.863 PRESSAVG: 45167500 50.9414 -40.0602 17.1379 -40.0602 -43.6375 -53.2027 17.1379 -53.2027 6.81968 GPRESSAVG: 45167500 50.6184 -39.6213 18.2657 -40.082 -46.2733 -53.4832 17.6633 -51.7347 5.68817 TIMING: 45167500 CPU: 60107.5, 0.0093096/step Wall: 60107.5, 0.0093096/step, 12.4968 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45167500 1895.5462 10374.2191 6888.7771 84.6956 -81310.3608 485.1046 0.0000 0.0000 24658.8982 -36923.1199 313.3685 -61582.0181 -36750.2432 310.8492 -61.8549 -37.5734 351185.0585 4.7079 3.3444 PRESSURE: 45168000 -188.804 -130.348 34.6441 -130.348 -181.327 106.391 34.6441 106.391 113.364 GPRESSURE: 45168000 -207.569 -221.489 71.8618 -134.203 -47.6751 103.863 98.2127 48.0157 99.0944 PRESSAVG: 45168000 138.296 -22.8973 1.29381 -22.8973 -100.324 -53.0441 1.29381 -53.0441 -16.01 GPRESSAVG: 45168000 138.007 -22.2172 -0.04744 -22.2413 -99.2139 -51.9349 0.71184 -54.5734 -14.8992 TIMING: 45168000 CPU: 60112.2, 0.00929692/step Wall: 60112.2, 0.00929692/step, 12.4785 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45168000 1928.0441 10362.0296 6919.2609 91.3402 -81295.5658 517.0498 0.0000 0.0000 24358.0037 -37119.8375 309.5447 -61477.8412 -36939.4687 309.9546 -85.5888 -52.0500 350725.1080 7.3208 7.9646 PRESSURE: 45168500 102.955 -7.68797 -101.509 -7.68797 -336.605 38.8937 -101.509 38.8937 27.7789 GPRESSURE: 45168500 49.7705 -117.418 -77.984 -56.5563 -311.078 48.4099 -139.059 122.955 72.5158 PRESSAVG: 45168500 73.1015 11.6019 33.8276 11.6019 -153.044 -44.6049 33.8276 -44.6049 -42.8131 GPRESSAVG: 45168500 73.4745 12.7441 34.1717 9.61099 -152.568 -42.7068 34.4183 -43.4761 -41.5619 TIMING: 45168500 CPU: 60116.8, 0.00922212/step Wall: 60116.8, 0.00922212/step, 12.3768 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45168500 1922.4339 10493.8561 6904.5899 81.4285 -81539.1550 771.9302 0.0000 0.0000 24301.3287 -37063.5877 308.8244 -61364.9164 -36896.2805 310.4432 -68.6237 -62.9306 351432.3061 -40.9185 -40.2184 LDB: ============= START OF LOAD BALANCING ============== 60122.9 LDB: ============== END OF LOAD BALANCING =============== 60122.9 LDB: =============== DONE WITH MIGRATION ================ 60122.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60123.3 LDB: Largest compute 3084 load 0.046266 is 14.0% of average load 0.329923 LDB: Average compute 0.011234 is 3.4% of average load 0.329923 LDB: TIME 60123.3 LOAD: AVG 0.329923 MAX 0.357785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60123.3 LOAD: AVG 0.329923 MAX 0.357785 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60123.3 LOAD: AVG 0.329923 MAX 0.347342 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60123.3 LDB: =============== DONE WITH MIGRATION ================ 60123.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45169000 -464.33 -108.249 -39.3386 -108.249 -488.43 -1.87065 -39.3386 -1.87065 -451.044 GPRESSURE: 45169000 -462.363 -49.4824 33.3325 -173.863 -377.423 -85.269 34.6619 -79.2693 -517.216 PRESSAVG: 45169000 82.2232 -84.5028 12.1662 -84.5028 -43.4112 9.60801 12.1662 9.60801 -40.3088 GPRESSAVG: 45169000 81.0482 -81.7831 11.6075 -85.8153 -41.0367 9.43646 13.5787 10.864 -41.0191 TIMING: 45169000 CPU: 60121.4, 0.00927348/step Wall: 60121.4, 0.00927348/step, 12.4445 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45169000 1908.2779 10575.8211 6929.3231 84.9265 -81434.4909 357.7916 0.0000 0.0000 24450.7839 -37127.5669 310.7237 -61578.3508 -36947.2596 309.4898 -467.9347 -452.3343 349501.4504 -0.4989 -0.3359 PRESSURE: 45169500 129.347 52.5646 -29.7949 52.5646 98.2456 -335.818 -29.7949 -335.818 452.157 GPRESSURE: 45169500 159.935 60.5441 109.455 188.262 214.6 -318.104 -126.916 -133.363 362.556 PRESSAVG: 45169500 23.3777 -10.8631 83.8074 -10.8631 5.91234 -43.8222 83.8074 -43.8222 11.1145 GPRESSAVG: 45169500 23.4723 -11.4264 85.5259 -10.2599 1.83383 -44.7412 81.1702 -45.8752 11.386 TIMING: 45169500 CPU: 60126.1, 0.00926755/step Wall: 60126.1, 0.00926755/step, 12.4353 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45169500 1893.3129 10487.6527 6930.8867 90.5547 -81528.4630 542.0906 0.0000 0.0000 24375.5840 -37208.3813 309.7681 -61583.9654 -37034.4467 309.6451 226.5832 245.6967 350889.4184 13.4682 12.2307 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 10.3681 25.6154 235.812 25.6154 -146.508 -63.6718 235.812 -63.6718 467.253 GPRESSURE: 45170000 17.7555 -7.04139 221.211 72.9949 17.8151 -102.786 207.066 -15.6781 359.062 PRESSAVG: 45170000 -29.6914 16.0366 66.9477 16.0366 -14.0334 7.09752 66.9477 7.09752 -28.0529 GPRESSAVG: 45170000 -28.5824 17.3879 64.9779 15.7288 -11.4538 5.94412 67.5457 7.38311 -28.7119 TIMING: 45170000 CPU: 60130.7, 0.00927035/step Wall: 60130.7, 0.00927036/step, 12.4377 hours remaining, 3914.191406 MB of memory 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 1872.7696 10380.0061 6899.9852 88.2653 -81832.7479 875.5858 0.0000 0.0000 24313.0125 -37403.1233 308.9729 -61716.1358 -37223.2282 308.4998 110.3711 131.5444 350436.9206 -23.9259 -22.9161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45170000 PRESSURE: 45170500 119.229 -197.746 -95.958 -197.746 578.391 115.8 -95.958 115.8 387.739 GPRESSURE: 45170500 225.528 -126.114 -48.8074 -205.859 554.735 31.7255 -177.352 104.674 371.42 PRESSAVG: 45170500 -7.56256 37.6649 29.1548 37.6649 44.5322 -17.7424 29.1548 -17.7424 17.5987 GPRESSAVG: 45170500 -7.97546 37.89 30.8647 35.0318 46.2819 -20.3967 29.8763 -19.0337 17.1894 TIMING: 45170500 CPU: 60135.3, 0.00927082/step Wall: 60135.3, 0.00927082/step, 12.4371 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45170500 1892.6597 10404.7734 6886.8837 99.4048 -81535.1808 818.6491 0.0000 0.0000 24186.6556 -37246.1545 307.3672 -61432.8101 -37065.4069 309.5177 361.7865 383.8944 349740.6032 18.1895 18.4986 LDB: ============= START OF LOAD BALANCING ============== 60137.8 LDB: ============== END OF LOAD BALANCING =============== 60137.8 LDB: =============== DONE WITH MIGRATION ================ 60137.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60138.2 LDB: Largest compute 3084 load 0.044673 is 13.6% of average load 0.329292 LDB: Average compute 0.011201 is 3.4% of average load 0.329292 LDB: TIME 60138.2 LOAD: AVG 0.329292 MAX 0.358251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60138.2 LOAD: AVG 0.329292 MAX 0.358251 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60138.2 LOAD: AVG 0.329292 MAX 0.34699 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60138.2 LDB: =============== DONE WITH MIGRATION ================ 60138.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45171000 -498.941 -237.612 -127.018 -237.612 -565.238 36.6633 -127.018 36.6633 102.919 GPRESSURE: 45171000 -398.237 42.2208 -32.5155 -238.721 -577.531 6.3481 -56.977 -89.8164 106.218 PRESSAVG: 45171000 25.7832 -12.9966 -10.0557 -12.9966 -5.52678 18.1478 -10.0557 18.1478 6.53946 GPRESSAVG: 45171000 25.4516 -13.0361 -9.11057 -14.0356 -6.59631 17.8767 -10.3436 17.1993 5.94523 TIMING: 45171000 CPU: 60140, 0.00927921/step Wall: 60140, 0.0092792/step, 12.447 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45171000 1909.1641 10554.6122 6855.3992 93.7281 -81627.0553 363.4135 0.0000 0.0000 24345.5775 -37505.1608 309.3868 -61850.7383 -37318.7406 309.1137 -320.4201 -289.8501 350305.6074 8.9320 8.2668 PRESSURE: 45171500 -555.079 -158.915 160.039 -158.915 -393.085 241.497 160.039 241.497 -281.402 GPRESSURE: 45171500 -496.483 50.5143 159.518 -13.6433 -352.501 195.268 59.6758 132.238 -260.876 PRESSAVG: 45171500 -64.6771 -7.64259 -8.25823 -7.64259 67.2936 -36.392 -8.25823 -36.392 -32.849 GPRESSAVG: 45171500 -65.666 -8.46824 -8.06858 -7.29585 68.1798 -36.3422 -9.14845 -36.053 -33.1812 TIMING: 45171500 CPU: 60144.6, 0.00926657/step Wall: 60144.6, 0.00926657/step, 12.4288 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45171500 1922.6346 10387.5294 6844.0276 78.5489 -81344.0585 445.8089 0.0000 0.0000 24294.7071 -37370.8021 308.7403 -61665.5092 -37203.3077 308.8524 -409.8552 -369.9536 350021.2695 -10.0775 -10.2224 PRESSURE: 45172000 -300.387 118.266 -427.811 118.266 383.667 -78.9344 -427.811 -78.9344 -172.039 GPRESSURE: 45172000 -323.021 -4.59788 -409.361 273.041 374.987 -4.64862 -448.898 -37.3013 -157.082 PRESSAVG: 45172000 -38.1404 -26.3893 -57.6245 -26.3893 43.6215 -57.5518 -57.6245 -57.5518 -36.9799 GPRESSAVG: 45172000 -37.6458 -27.3207 -59.6413 -25.0946 41.5678 -58.5809 -56.7583 -56.2878 -34.3837 TIMING: 45172000 CPU: 60149.2, 0.00928993/step Wall: 60149.2, 0.00928993/step, 12.4588 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45172000 1921.1530 10495.6087 6846.0103 80.8981 -81456.9259 565.0548 0.0000 0.0000 24343.7995 -37204.4016 309.3642 -61548.2011 -37021.4782 309.8030 -29.5864 -35.0387 349424.8114 -10.4996 -10.1539 LDB: ============= START OF LOAD BALANCING ============== 60152.6 LDB: ============== END OF LOAD BALANCING =============== 60152.6 LDB: =============== DONE WITH MIGRATION ================ 60152.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60153 LDB: Largest compute 1040 load 0.045603 is 13.9% of average load 0.329254 LDB: Average compute 0.011260 is 3.4% of average load 0.329254 LDB: TIME 60153 LOAD: AVG 0.329254 MAX 0.359551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60153 LOAD: AVG 0.329254 MAX 0.359551 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60153 LOAD: AVG 0.329254 MAX 0.346103 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60153 LDB: =============== DONE WITH MIGRATION ================ 60153 Info: useSync: 1 useProxySync: 0 PRESSURE: 45172500 128.05 -87.4241 36.3806 -87.4241 32.5326 31.9035 36.3806 31.9035 266.519 GPRESSURE: 45172500 75.1087 -92.0179 -95.8798 -40.0212 227.12 -58.3401 15.8116 81.0554 158.974 PRESSAVG: 45172500 5.22997 38.9588 80.0727 38.9588 -35.9332 4.63581 80.0727 4.63581 1.36233 GPRESSAVG: 45172500 4.41613 40.9099 79.9462 37.3295 -36.9522 5.79813 82.4522 2.79545 0.771339 TIMING: 45172500 CPU: 60153.9, 0.00929284/step Wall: 60153.9, 0.00929284/step, 12.4614 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45172500 1875.0521 10313.6030 6861.3645 99.7403 -81646.6161 861.8635 0.0000 0.0000 24400.5077 -37234.4849 310.0848 -61634.9926 -37053.0707 309.8240 142.3674 153.7345 349868.0637 -9.7803 -10.5882 PRESSURE: 45173000 -460.424 263.673 27.727 263.673 -488.572 -36.8951 27.727 -36.8951 -166.827 GPRESSURE: 45173000 -467.29 142.575 19.4951 212.235 -516.553 -1.34591 27.9771 14.7305 -22.7705 PRESSAVG: 45173000 28.7802 -16.321 67.7297 -16.321 -60.4924 21.2798 67.7297 21.2798 -0.0412358 GPRESSAVG: 45173000 26.0038 -15.9614 65.2491 -17.587 -60.5117 21.4083 66.5903 21.3958 1.77621 TIMING: 45173000 CPU: 60158.5, 0.00924185/step Wall: 60158.5, 0.00924185/step, 12.3918 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45173000 1892.0088 10472.5757 6826.4982 90.8668 -81490.8515 583.9796 0.0000 0.0000 24489.8362 -37135.0862 311.2200 -61624.9224 -36952.9293 309.9619 -371.9410 -335.5380 349954.5561 -10.5845 -10.9106 PRESSURE: 45173500 321.839 -116.834 -295.068 -116.834 323.471 -434.852 -295.068 -434.852 109.407 GPRESSURE: 45173500 423.337 -100.601 -345.358 -31.2332 203.536 -473.283 -274.633 -250.684 193.089 PRESSAVG: 45173500 55.9101 13.1682 -20.3577 13.1682 -24.3171 45.5066 -20.3577 45.5066 -22.9406 GPRESSAVG: 45173500 56.2148 13.1053 -19.8442 14.5374 -25.2087 45.6902 -18.3435 45.2486 -24.4245 TIMING: 45173500 CPU: 60163.1, 0.00923219/step Wall: 60163.1, 0.00923219/step, 12.3776 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45173500 1857.6498 10287.5402 6901.7076 90.1501 -81242.9889 564.9124 0.0000 0.0000 24406.0814 -37134.9475 310.1557 -61541.0288 -36953.7809 309.7519 251.5721 273.3206 350314.1452 2.8841 2.1939 LDB: ============= START OF LOAD BALANCING ============== 60167.4 LDB: ============== END OF LOAD BALANCING =============== 60167.4 LDB: =============== DONE WITH MIGRATION ================ 60167.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60167.8 LDB: Largest compute 3083 load 0.047143 is 14.3% of average load 0.329192 LDB: Average compute 0.011206 is 3.4% of average load 0.329192 LDB: TIME 60167.8 LOAD: AVG 0.329192 MAX 0.350056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60167.8 LOAD: AVG 0.329192 MAX 0.350056 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60167.8 LOAD: AVG 0.329192 MAX 0.347091 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60167.8 LDB: =============== DONE WITH MIGRATION ================ 60167.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45174000 456.19 -84.0326 32.1412 -84.0326 538.438 -16.1348 32.1412 -16.1348 59.5441 GPRESSURE: 45174000 459.989 -2.40485 44.4918 -102.682 471.314 -147.103 -17.7479 -123.785 170.422 PRESSAVG: 45174000 -2.53531 -82.6024 34.8327 -82.6024 15.9507 36.0457 34.8327 36.0457 22.3601 GPRESSAVG: 45174000 -2.03782 -85.3239 35.3102 -81.9364 15.3377 35.9879 32.7336 36.096 24.2143 TIMING: 45174000 CPU: 60167.8, 0.00925505/step Wall: 60167.8, 0.00925505/step, 12.4069 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45174000 1905.5907 10461.1310 6842.1990 84.8115 -81423.8436 582.9833 0.0000 0.0000 24232.9874 -37314.1407 307.9560 -61547.1281 -37133.4759 309.7754 351.3907 367.2417 350030.5408 11.9252 12.5047 PRESSURE: 45174500 171.666 39.1425 -126.079 39.1425 848.186 522.892 -126.079 522.892 80.2006 GPRESSURE: 45174500 362.944 -145.213 -86.0797 13.7613 766.027 488.142 -376.375 488.546 18.6431 PRESSAVG: 45174500 11.7743 27.9869 4.1698 27.9869 45.6878 13.8685 4.1698 13.8685 -1.49238 GPRESSAVG: 45174500 12.8836 29.4788 5.78689 26.5827 45.5554 15.718 3.62647 12.183 -2.96157 TIMING: 45174500 CPU: 60172.4, 0.00925932/step Wall: 60172.4, 0.00925932/step, 12.4113 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45174500 1846.1220 10434.5345 6870.3368 94.2951 -81595.1305 651.5819 0.0000 0.0000 24298.3541 -37399.9060 308.7866 -61698.2602 -37217.4990 309.1126 366.6841 382.5382 350008.6778 18.6566 18.4925 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 -433.171 -239.01 5.04388 -239.01 -373.475 174.445 5.04388 174.445 -1265.15 GPRESSURE: 45175000 -640.905 -150.205 85.3264 -63.5585 -261.006 105.875 98.3094 153.331 -1036.73 PRESSAVG: 45175000 -52.1231 -25.1665 -35.4981 -25.1665 47.3048 34.5361 -35.4981 34.5361 1.49285 GPRESSAVG: 45175000 -53.8651 -25.3688 -34.7913 -23.9105 47.6701 32.5968 -35.956 33.4515 0.104937 TIMING: 45175000 CPU: 60177.1, 0.00935149/step Wall: 60177.1, 0.00935149/step, 12.5336 hours remaining, 3914.191406 MB of memory 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 1884.0681 10473.3741 6916.6566 78.3251 -81317.6857 296.6693 0.0000 0.0000 24502.2974 -37166.2952 311.3784 -61668.5925 -36987.7172 309.1055 -690.5978 -646.2137 349944.5703 -1.1085 -2.0300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45175000 LDB: ============= START OF LOAD BALANCING ============== 60182.3 LDB: ============== END OF LOAD BALANCING =============== 60182.3 LDB: =============== DONE WITH MIGRATION ================ 60182.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60182.6 LDB: Largest compute 454 load 0.046443 is 14.1% of average load 0.328274 LDB: Average compute 0.011231 is 3.4% of average load 0.328274 LDB: TIME 60182.7 LOAD: AVG 0.328274 MAX 0.35095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60182.7 LOAD: AVG 0.328274 MAX 0.35095 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60182.7 LOAD: AVG 0.328274 MAX 0.346021 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60182.7 LDB: =============== DONE WITH MIGRATION ================ 60182.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45175500 -640.611 267.132 -133.177 267.132 -762.112 -140.307 -133.177 -140.307 -181.763 GPRESSURE: 45175500 -723.997 220.106 -184.501 124.56 -650.421 -250.823 36.3009 -164.686 -178.704 PRESSAVG: 45175500 15.0876 -4.10437 9.16884 -4.10437 30.2042 26.1938 9.16884 26.1938 21.456 GPRESSAVG: 45175500 15.4563 -4.15483 10.2683 -5.81741 27.0638 28.0251 8.96766 24.4384 21.4564 TIMING: 45175500 CPU: 60181.7, 0.0092257/step Wall: 60181.7, 0.0092257/step, 12.3637 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45175500 1832.9981 10455.1710 6905.2054 90.3627 -80934.3307 268.8323 0.0000 0.0000 24159.6209 -37222.1402 307.0236 -61381.7611 -37040.6149 309.6354 -528.1622 -517.7072 350544.1500 22.2493 21.3255 PRESSURE: 45176000 -64.0836 -1.87661 -197.063 -1.87661 -316.004 -77.906 -197.063 -77.906 328.599 GPRESSURE: 45176000 -48.5936 74.796 -222.833 -23.3296 -232.391 -76.5785 -340.122 -18.8348 279.917 PRESSAVG: 45176000 -6.93648 30.2703 -38.6862 30.2703 -18.5106 30.6813 -38.6862 30.6813 9.9104 GPRESSAVG: 45176000 -6.27591 29.1281 -38.5395 31.9634 -17.0733 31.974 -36.9219 32.2277 9.54778 TIMING: 45176000 CPU: 60186.3, 0.00920159/step Wall: 60186.3, 0.00920159/step, 12.3301 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45176000 1913.2744 10398.3100 6840.3140 91.8983 -81476.1483 616.9488 0.0000 0.0000 24309.2395 -37306.1634 308.9250 -61615.4029 -37125.3403 308.3296 -17.1629 -0.3559 350745.9542 -5.1789 -4.6005 PRESSURE: 45176500 906.869 -141.43 -420.174 -141.43 102.237 26.9095 -420.174 26.9095 -191.156 GPRESSURE: 45176500 778.934 -11.6529 -202.631 -196.199 198.561 11.6423 -373.658 -118.801 -73.8276 PRESSAVG: 45176500 -3.71574 -38.9612 18.6956 -38.9612 28.5304 41.8729 18.6956 41.8729 -26.3288 GPRESSAVG: 45176500 -4.72094 -37.5501 21.7262 -40.3183 27.9339 42.5934 19.1258 41.6934 -27.1553 TIMING: 45176500 CPU: 60190.9, 0.00925114/step Wall: 60190.9, 0.00925114/step, 12.3952 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45176500 1853.2419 10249.1612 6885.2259 101.0133 -81454.1263 791.5653 0.0000 0.0000 24487.9523 -37085.9664 311.1961 -61573.9187 -36905.6603 309.0012 272.6498 301.2227 349235.4322 -0.5047 -1.3141 LDB: ============= START OF LOAD BALANCING ============== 60197 LDB: ============== END OF LOAD BALANCING =============== 60197 LDB: =============== DONE WITH MIGRATION ================ 60197 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60197.4 LDB: Largest compute 3083 load 0.046574 is 14.1% of average load 0.329956 LDB: Average compute 0.011218 is 3.4% of average load 0.329956 LDB: TIME 60197.4 LOAD: AVG 0.329956 MAX 0.35816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60197.4 LOAD: AVG 0.329956 MAX 0.35816 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60197.4 LOAD: AVG 0.329956 MAX 0.347524 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60197.4 LDB: =============== DONE WITH MIGRATION ================ 60197.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45177000 -275.011 -163.15 11.6561 -163.15 -206.399 -298.204 11.6561 -298.204 -135.354 GPRESSURE: 45177000 -164.182 36.5401 -28.8557 -125.964 -187.8 -142.095 -13.2738 -396.859 -171.92 PRESSAVG: 45177000 -22.8669 -13.6968 -13.6159 -13.6968 -24.3724 -4.04963 -13.6159 -4.04963 -6.71055 GPRESSAVG: 45177000 -23.8708 -15.4569 -13.0872 -11.848 -24.3717 -4.19365 -13.9396 -3.67296 -3.85912 TIMING: 45177000 CPU: 60195.5, 0.00923681/step Wall: 60195.5, 0.00923681/step, 12.3748 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45177000 1875.5846 10462.8991 6877.8822 97.1308 -81350.2895 629.6603 0.0000 0.0000 24239.7209 -37167.4116 308.0415 -61407.1325 -36998.8114 309.0777 -205.5881 -174.6338 350712.8329 -17.9833 -17.3672 PRESSURE: 45177500 -315.229 71.352 94.8413 71.352 -536.267 218.286 94.8413 218.286 -1021.07 GPRESSURE: 45177500 -163.009 301.053 -77.0257 38.4503 -477.039 243.862 146.254 80.0318 -1132.15 PRESSAVG: 45177500 -1.93895 22.1865 -13.5284 22.1865 5.54078 -3.98768 -13.5284 -3.98768 4.68365 GPRESSAVG: 45177500 -0.786879 23.0116 -15.5711 21.6634 6.02281 -1.52042 -13.1195 -4.99797 3.88502 TIMING: 45177500 CPU: 60200.2, 0.009282/step Wall: 60200.2, 0.009282/step, 12.434 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45177500 1956.5119 10400.3258 6841.9383 101.9929 -81462.4609 643.3171 0.0000 0.0000 24270.9585 -37247.4165 308.4385 -61518.3749 -37071.2017 309.0210 -624.1876 -590.7340 350203.1380 2.7618 3.0403 PRESSURE: 45178000 86.6026 -42.5293 -187.68 -42.5293 -304.281 12.9346 -187.68 12.9346 -545.697 GPRESSURE: 45178000 -35.9473 129.627 -81.7304 27.0382 -218.249 -11.9235 -154.055 -88.6262 -505.512 PRESSAVG: 45178000 32.163 -14.8188 -14.5154 -14.8188 -15.8777 8.8194 -14.5154 8.8194 0.204416 GPRESSAVG: 45178000 30.6765 -13.8558 -13.5942 -14.3237 -16.2595 8.76063 -13.3251 9.87685 0.732108 TIMING: 45178000 CPU: 60204.8, 0.0092383/step Wall: 60204.8, 0.0092383/step, 12.3742 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45178000 1931.6048 10591.2158 6805.2084 88.1943 -81760.5405 625.1902 0.0000 0.0000 24313.1848 -37405.9422 308.9751 -61719.1270 -37222.2970 308.4318 -254.4587 -253.2361 350076.3651 5.4966 5.0497 PRESSURE: 45178500 211.325 159.327 184.383 159.327 -506.836 20.4338 184.383 20.4338 -416.648 GPRESSURE: 45178500 141.941 43.4306 341.442 160.683 -307.802 -41.4148 220.814 71.4542 -489.495 PRESSAVG: 45178500 31.6888 45.5911 0.31766 45.5911 -28.1516 54.6091 0.31766 54.6091 -9.80898 GPRESSAVG: 45178500 30.3018 45.1488 1.57607 45.5997 -28.1666 55.0831 -0.279123 52.1775 -6.80343 TIMING: 45178500 CPU: 60209.4, 0.00922446/step Wall: 60209.4, 0.00922446/step, 12.3544 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45178500 1910.3191 10347.1412 6804.9318 88.8018 -81721.4074 548.1035 0.0000 0.0000 24393.3215 -37628.7885 309.9935 -62022.1100 -37447.6095 307.5099 -237.3861 -218.4520 350564.4633 -2.0906 -1.5561 LDB: ============= START OF LOAD BALANCING ============== 60211.8 LDB: ============== END OF LOAD BALANCING =============== 60211.8 LDB: =============== DONE WITH MIGRATION ================ 60211.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60212.2 LDB: Largest compute 454 load 0.045278 is 13.8% of average load 0.328498 LDB: Average compute 0.011226 is 3.4% of average load 0.328498 LDB: TIME 60212.2 LOAD: AVG 0.328498 MAX 0.351728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60212.2 LOAD: AVG 0.328498 MAX 0.351728 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60212.2 LOAD: AVG 0.328498 MAX 0.345957 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60212.2 LDB: =============== DONE WITH MIGRATION ================ 60212.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45179000 144.833 260.582 221.246 260.582 103.647 338.45 221.246 338.45 452.91 GPRESSURE: 45179000 185.5 238.257 95.523 185.633 162.329 250.698 116.952 428.341 406.399 PRESSAVG: 45179000 2.29892 20.3743 19.7552 20.3743 11.3185 45.8045 19.7552 45.8045 28.3644 GPRESSAVG: 45179000 3.19203 19.371 18.287 21.1098 10.4447 44.4458 20.7438 46.8206 26.8393 TIMING: 45179000 CPU: 60214, 0.00927574/step Wall: 60214, 0.00927574/step, 12.4218 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45179000 1897.0491 10470.0550 6822.9079 91.8123 -81650.5623 777.8877 0.0000 0.0000 24509.9422 -37080.9081 311.4755 -61590.8503 -36903.4637 308.7720 233.7968 251.4094 349840.2498 13.9939 13.4920 PRESSURE: 45179500 242.272 -5.63371 -94.1947 -5.63371 47.6854 162.332 -94.1947 162.332 -295.297 GPRESSURE: 45179500 217 71.5164 21.3152 51.6505 62.2884 220.611 -60.7678 192.901 -275.965 PRESSAVG: 45179500 19.749 2.89694 28.1062 2.89694 32.6773 8.61891 28.1062 8.61891 17.0926 GPRESSAVG: 45179500 20.0354 2.76012 27.5903 4.60859 29.3663 9.09438 25.5776 6.97251 16.7177 TIMING: 45179500 CPU: 60218.6, 0.00922775/step Wall: 60218.6, 0.00922775/step, 12.3562 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45179500 1938.6345 10492.7124 6840.3745 91.8833 -81721.9227 703.4476 0.0000 0.0000 24552.8535 -37102.0169 312.0209 -61654.8704 -36928.2896 311.1649 -1.7799 1.1080 349635.7014 23.1730 22.0398 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 -386.762 14.1561 445.127 14.1561 171.28 265.852 445.127 265.852 -443.884 GPRESSURE: 45180000 -283.262 1.4769 359.022 3.04051 89.9376 219.633 357.875 254.546 -447.524 PRESSAVG: 45180000 -16.4721 17.3836 -12.5143 17.3836 14.2138 -4.59744 -12.5143 -4.59744 26.7315 GPRESSAVG: 45180000 -17.7287 14.9761 -14.7533 16.774 15.5957 -3.79461 -12.8285 -7.07593 25.6131 TIMING: 45180000 CPU: 60223.3, 0.00934787/step Wall: 60223.3, 0.00934787/step, 12.5158 hours remaining, 3914.191406 MB of memory 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 1935.0704 10380.0584 6860.1196 84.8238 -81517.8387 525.8638 0.0000 0.0000 24398.5267 -37333.3759 310.0597 -61731.9026 -37152.1728 309.6535 -219.7885 -213.6158 349880.5425 8.1578 7.8267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45180000 LDB: ============= START OF LOAD BALANCING ============== 60226.7 LDB: ============== END OF LOAD BALANCING =============== 60226.7 LDB: =============== DONE WITH MIGRATION ================ 60226.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60227.1 LDB: Largest compute 3083 load 0.043491 is 13.2% of average load 0.329237 LDB: Average compute 0.011223 is 3.4% of average load 0.329237 LDB: TIME 60227.1 LOAD: AVG 0.329237 MAX 0.356719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60227.1 LOAD: AVG 0.329237 MAX 0.356719 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60227.1 LOAD: AVG 0.329237 MAX 0.347061 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60227.1 LDB: =============== DONE WITH MIGRATION ================ 60227.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45180500 334.73 -147.579 -314.669 -147.579 -106.946 257.785 -314.669 257.785 156.854 GPRESSURE: 45180500 341.297 -178.701 -330.096 -68.9388 64.2708 146.727 -216.571 197.039 127.451 PRESSAVG: 45180500 42.7188 32.2472 34.4468 32.2472 4.21642 0.667919 34.4468 0.667919 15.8303 GPRESSAVG: 45180500 44.8262 31.9203 34.7548 33.1755 6.18396 0.660988 34.1952 0.984706 16.7228 TIMING: 45180500 CPU: 60228, 0.00928254/step Wall: 60228, 0.00928254/step, 12.427 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45180500 1932.1700 10393.5420 6818.6553 86.2454 -81596.1452 696.5203 0.0000 0.0000 24387.8175 -37281.1945 309.9236 -61669.0121 -37103.3913 309.8122 128.2127 177.6727 350232.2926 20.9218 22.5776 PRESSURE: 45181000 139.546 -52.41 156.237 -52.41 -673.553 -88.8709 156.237 -88.8709 -673.418 GPRESSURE: 45181000 -39.193 33.8508 153.669 -137.52 -583.286 -135.722 127.175 -24.721 -579.946 PRESSAVG: 45181000 -4.01006 17.041 20.498 17.041 41.5843 34.7627 20.498 34.7627 15.9013 GPRESSAVG: 45181000 -3.42686 16.0195 19.8576 16.4238 41.3941 35.3233 19.439 35.3804 16.3498 TIMING: 45181000 CPU: 60232.6, 0.00928455/step Wall: 60232.6, 0.00928455/step, 12.4284 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45181000 1919.3907 10614.6299 6793.6046 95.9594 -81607.6645 569.0600 0.0000 0.0000 24296.1394 -37318.8806 308.7585 -61615.0199 -37147.0373 310.2382 -402.4749 -400.8082 350367.7861 17.8252 18.1057 PRESSURE: 45181500 9.29243 330.349 -163.096 330.349 -101.842 159.448 -163.096 159.448 644.767 GPRESSURE: 45181500 157.575 191.518 -135.159 59.3418 -116.841 15.8208 -19.1322 160.898 551.377 PRESSAVG: 45181500 -8.87055 13.9904 8.84485 13.9904 57.0218 4.06474 8.84485 4.06474 -41.0066 GPRESSAVG: 45181500 -8.73128 10.3603 8.73707 16.0959 55.0792 3.74853 10.8776 3.57292 -37.8454 TIMING: 45181500 CPU: 60237.2, 0.00930119/step Wall: 60237.2, 0.00930119/step, 12.4494 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45181500 1887.0236 10396.4115 6856.9598 94.1763 -81700.1334 731.8158 0.0000 0.0000 24354.3983 -37379.3481 309.4989 -61733.7464 -37206.4209 310.0062 184.0722 197.3704 349751.7569 2.3816 2.8342 LDB: ============= START OF LOAD BALANCING ============== 60241.6 LDB: ============== END OF LOAD BALANCING =============== 60241.6 LDB: =============== DONE WITH MIGRATION ================ 60241.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60241.9 LDB: Largest compute 3084 load 0.044240 is 13.5% of average load 0.327238 LDB: Average compute 0.011187 is 3.4% of average load 0.327238 LDB: TIME 60241.9 LOAD: AVG 0.327238 MAX 0.354406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60241.9 LOAD: AVG 0.327238 MAX 0.354406 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60241.9 LOAD: AVG 0.327238 MAX 0.344999 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60241.9 LDB: =============== DONE WITH MIGRATION ================ 60241.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45182000 -568.104 -41.4566 -117 -41.4566 -123.044 215.241 -117 215.241 -354.209 GPRESSURE: 45182000 -315.11 -132.778 120.37 -44.1111 -136.727 386.161 -11.9034 184.702 -568.475 PRESSAVG: 45182000 -0.170375 5.91031 -17.5933 5.91031 11.8795 47.9494 -17.5933 47.9494 -13.2572 GPRESSAVG: 45182000 2.54605 8.27242 -18.3363 6.58398 11.5486 48.3964 -18.9797 48.6396 -13.2255 TIMING: 45182000 CPU: 60241.9, 0.00930999/step Wall: 60241.9, 0.00930999/step, 12.4599 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45182000 1950.8617 10473.2895 6846.4935 87.4366 -81348.0774 485.5106 0.0000 0.0000 24672.4186 -36832.0669 313.5403 -61504.4855 -36651.0422 310.3922 -348.4525 -340.1043 351145.6550 -0.5160 0.2897 PRESSURE: 45182500 -420.781 -26.8693 175.02 -26.8693 229.799 28.7179 175.02 28.7179 -279.996 GPRESSURE: 45182500 -411.045 -31.6377 173.3 -62.5857 182.541 -40.1778 290.8 45.3983 -209.264 PRESSAVG: 45182500 -65.0602 28.5237 52.8576 28.5237 22.9521 -15.9367 52.8576 -15.9367 8.8255 GPRESSAVG: 45182500 -64.1672 28.8153 51.8361 28.5473 23.6862 -17.5704 53.8077 -16.1718 6.22407 TIMING: 45182500 CPU: 60246.5, 0.0092451/step Wall: 60246.5, 0.0092451/step, 12.3717 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45182500 1918.3107 10460.3589 6944.0913 95.3713 -81361.5728 464.7910 0.0000 0.0000 24464.7867 -37013.8629 310.9017 -61478.6496 -36830.5859 311.5444 -156.9930 -145.9227 351203.8625 -11.0942 -11.4190 PRESSURE: 45183000 -321.83 175.893 -11.8454 175.893 0.358798 -24.8256 -11.8454 -24.8256 53.5363 GPRESSURE: 45183000 -151.297 204.366 -4.1141 -3.7824 67.175 97.7584 -134.529 -85.3614 -110.167 PRESSAVG: 45183000 -42.3268 24.7527 44.3275 24.7527 32.98 -27.1973 44.3275 -27.1973 30.6958 GPRESSAVG: 45183000 -41.8635 24.8998 43.7062 23.5826 33.739 -26.8503 45.64 -29.3971 30.5652 TIMING: 45183000 CPU: 60251.2, 0.00931051/step Wall: 60251.2, 0.00931051/step, 12.458 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45183000 1877.2123 10502.8841 6866.5668 85.3201 -81697.5864 666.5040 0.0000 0.0000 24484.6194 -37214.4798 311.1537 -61699.0992 -37030.7317 310.4575 -89.3117 -64.7632 350522.9703 7.1163 7.4803 LDB: ============= START OF LOAD BALANCING ============== 60256.4 LDB: ============== END OF LOAD BALANCING =============== 60256.4 LDB: =============== DONE WITH MIGRATION ================ 60256.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60256.8 LDB: Largest compute 3083 load 0.043447 is 13.2% of average load 0.328939 LDB: Average compute 0.011221 is 3.4% of average load 0.328939 LDB: TIME 60256.8 LOAD: AVG 0.328939 MAX 0.356557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60256.8 LOAD: AVG 0.328939 MAX 0.356557 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60256.8 LOAD: AVG 0.328939 MAX 0.346692 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60256.8 LDB: =============== DONE WITH MIGRATION ================ 60256.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45183500 -636.379 -220.01 106.027 -220.01 -48.9647 -300.866 106.027 -300.866 -268.154 GPRESSURE: 45183500 -548.243 -339.332 336.669 -271.751 -149.609 -397.837 70.3565 -330.139 -274.597 PRESSAVG: 45183500 -29.0837 40.3716 -2.52477 40.3716 47.6207 -20.781 -2.52477 -20.781 -10.8569 GPRESSAVG: 45183500 -28.596 40.764 -2.58973 43.2806 47.0461 -22.0723 -1.66229 -18.7657 -9.90142 TIMING: 45183500 CPU: 60255.8, 0.00931143/step Wall: 60255.8, 0.00931142/step, 12.4579 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45183500 1911.8719 10558.4963 6795.4632 91.4785 -81380.3904 433.0458 0.0000 0.0000 24341.1343 -37248.9004 309.3303 -61590.0347 -37068.0739 309.5325 -317.8326 -324.1498 351351.8952 2.5601 2.8496 PRESSURE: 45184000 -253.02 154.229 -302.297 154.229 -121.468 253.296 -302.297 253.296 624.226 GPRESSURE: 45184000 -113.049 -35.1307 -311.96 184.742 10.3672 225.221 -237.827 135.204 457.431 PRESSAVG: 45184000 19.7834 21.4632 26.5365 21.4632 -34.1718 -25.5935 26.5365 -25.5935 -25.229 GPRESSAVG: 45184000 20.426 24.4627 27.0992 18.6181 -32.373 -23.3557 26.9455 -26.9788 -25.8566 TIMING: 45184000 CPU: 60260.5, 0.00924358/step Wall: 60260.5, 0.00924358/step, 12.3659 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45184000 1831.2153 10545.0755 6806.7930 77.1487 -81550.4887 566.9750 0.0000 0.0000 24494.7429 -37228.5384 311.2824 -61723.2813 -37046.5873 310.5010 83.2464 118.2495 350967.6864 -13.2058 -12.6012 PRESSURE: 45184500 311.24 -536.821 -36.3446 -536.821 360.02 -99.6366 -36.3446 -99.6366 6.88386 GPRESSURE: 45184500 338.526 -287.56 -55.2359 -363.648 397.774 -92.7197 70.0674 -149.412 28.5898 PRESSAVG: 45184500 -20.7172 47.5974 -22.0665 47.5974 25.7595 58.2862 -22.0665 58.2862 -7.58768 GPRESSAVG: 45184500 -20.0277 47.7873 -20.4915 49.2751 26.3399 57.6797 -22.6099 57.9832 -7.41622 TIMING: 45184500 CPU: 60265.1, 0.0092183/step Wall: 60265.1, 0.0092183/step, 12.3308 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45184500 1870.5990 10589.1683 6796.8108 96.1477 -81409.3194 743.7128 0.0000 0.0000 24455.3063 -36857.5745 310.7812 -61312.8808 -36679.5302 310.8947 226.0477 254.9633 351021.4043 -0.8485 -0.3680 LDB: ============= START OF LOAD BALANCING ============== 60271.2 LDB: ============== END OF LOAD BALANCING =============== 60271.2 LDB: =============== DONE WITH MIGRATION ================ 60271.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60271.6 LDB: Largest compute 3083 load 0.042872 is 13.1% of average load 0.327554 LDB: Average compute 0.011172 is 3.4% of average load 0.327554 LDB: TIME 60271.6 LOAD: AVG 0.327554 MAX 0.348027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60271.6 LOAD: AVG 0.327554 MAX 0.348027 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60271.6 LOAD: AVG 0.327554 MAX 0.345239 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60271.6 LDB: =============== DONE WITH MIGRATION ================ 60271.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45185000 WRITING COORDINATES TO RESTART FILE AT STEP 45185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45185000 -214.398 -358.255 56.1372 -358.255 168.622 -64.1055 56.1372 -64.1055 150.672 GPRESSURE: 45185000 -172.08 -213.684 -96.9494 -317.921 162.082 152.402 -33.4149 -173.208 189.244 PRESSAVG: 45185000 -2.29169 13.6048 35.5991 13.6048 -15.4448 19.4628 35.5991 19.4628 -5.78481 GPRESSAVG: 45185000 -0.064988 12.9454 35.6446 13.6419 -16.8788 19.052 35.228 20.2687 -6.91055 TIMING: 45185000 CPU: 60269.7, 0.00928746/step Wall: 60269.7, 0.00928746/step, 12.422 hours remaining, 3914.191406 MB of memory 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 1886.9674 10421.8455 6839.1186 87.5175 -81085.9557 687.7858 0.0000 0.0000 24441.3300 -36721.3909 310.6036 -61162.7208 -36528.6837 311.3683 34.9651 59.7487 352377.5781 -7.8404 -7.9514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45185000 PRESSURE: 45185500 6.8358 99.546 104.309 99.546 397.351 87.0075 104.309 87.0075 152.437 GPRESSURE: 45185500 98.2883 176.614 69.5499 -27.6556 252.75 185.654 133.18 119.142 221.92 PRESSAVG: 45185500 -34.7131 6.81918 -2.16409 6.81918 44.8902 35.0207 -2.16409 35.0207 -10.3379 GPRESSAVG: 45185500 -33.5943 4.72312 -1.60569 5.66732 43.3567 36.0898 -1.563 34.1759 -11.4141 TIMING: 45185500 CPU: 60274.3, 0.00921188/step Wall: 60274.3, 0.00921188/step, 12.3196 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45185500 1959.4360 10514.0895 6891.6879 83.5503 -81437.1484 632.4834 0.0000 0.0000 24282.7117 -37073.1896 308.5879 -61355.9013 -36894.1538 309.9226 185.5415 190.9860 349576.1132 -0.0536 -0.5505 PRESSURE: 45186000 -413.011 -151.026 116.594 -151.026 -444.704 -303.957 116.594 -303.957 -54.2326 GPRESSURE: 45186000 -472.65 -227.399 -93.6798 -207.335 -293.633 -308.907 338.128 -383.672 -118.038 PRESSAVG: 45186000 -31.3435 33.7047 -19.3394 33.7047 40.4615 6.13453 -19.3394 6.13453 -11.4197 GPRESSAVG: 45186000 -31.3962 32.02 -19.6371 35.2969 40.4435 7.66174 -16.8651 5.12115 -12.7089 TIMING: 45186000 CPU: 60278.9, 0.00923716/step Wall: 60278.9, 0.00923716/step, 12.3521 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45186000 1957.5279 10352.1918 6816.7797 87.9505 -81470.0013 528.4635 0.0000 0.0000 24338.7346 -37388.3532 309.2998 -61727.0878 -37206.0993 308.7108 -303.9825 -294.7736 351564.3065 -0.7672 -1.2205 PRESSURE: 45186500 32.7064 77.6773 189.891 77.6773 -142.487 292.134 189.891 292.134 91.1459 GPRESSURE: 45186500 56.8543 92.4457 236.767 161.711 -90.1345 495.581 -2.02867 321.859 75.5543 PRESSAVG: 45186500 -39.9505 18.8512 -27.7298 18.8512 94.8821 -6.47548 -27.7298 -6.47548 13.2528 GPRESSAVG: 45186500 -40.6199 19.3216 -26.5125 17.3138 95.1172 -5.89759 -28.7631 -4.64031 13.8121 TIMING: 45186500 CPU: 60283.5, 0.00918989/step Wall: 60283.5, 0.00918989/step, 12.2876 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45186500 1975.6328 10427.4373 6836.4673 93.5464 -81578.0297 714.9733 0.0000 0.0000 24332.6152 -37197.3574 309.2220 -61529.9725 -37016.0313 308.9759 -6.2114 14.0914 349939.4066 22.7282 22.7698 LDB: ============= START OF LOAD BALANCING ============== 60286 LDB: ============== END OF LOAD BALANCING =============== 60286 LDB: =============== DONE WITH MIGRATION ================ 60286 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60286.4 LDB: Largest compute 3083 load 0.045995 is 14.0% of average load 0.328528 LDB: Average compute 0.011216 is 3.4% of average load 0.328528 LDB: TIME 60286.4 LOAD: AVG 0.328528 MAX 0.352143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60286.4 LOAD: AVG 0.328528 MAX 0.352143 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60286.4 LOAD: AVG 0.328528 MAX 0.345634 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60286.4 LDB: =============== DONE WITH MIGRATION ================ 60286.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45187000 432.901 -31.227 26.3848 -31.227 736.118 -349.201 26.3848 -349.201 -21.8261 GPRESSURE: 45187000 466.255 -88.8548 192.038 -84.4149 745.931 -328.017 -15.916 -219.708 -68.6839 PRESSAVG: 45187000 -43.398 -19.0399 43.6022 -19.0399 -3.54964 15.647 43.6022 15.647 -2.88924 GPRESSAVG: 45187000 -42.9611 -19.1107 42.5588 -20.3944 -3.48208 13.4493 43.9459 16.308 -2.41882 TIMING: 45187000 CPU: 60288.1, 0.00922434/step Wall: 60288.1, 0.00922434/step, 12.3324 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45187000 1873.9413 10422.4715 6800.1119 88.7650 -81454.4182 864.9370 0.0000 0.0000 24487.8023 -36916.3892 311.1942 -61404.1915 -36740.3510 310.4701 382.3977 381.1674 349483.6692 -16.6123 -16.2873 PRESSURE: 45187500 -297.373 168.841 290.768 168.841 -527.865 -92.1003 290.768 -92.1003 -542.58 GPRESSURE: 45187500 -144.752 -77.3576 367.007 232.836 -408.19 -197.011 87.8371 -76.8521 -659.088 PRESSAVG: 45187500 14.5052 24.5906 66.759 24.5906 44.2836 -4.69597 66.759 -4.69597 11.388 GPRESSAVG: 45187500 13.2478 25.6529 67.6465 23.9313 46.3701 -6.76097 66.9686 -4.57571 11.2232 TIMING: 45187500 CPU: 60292.8, 0.00933593/step Wall: 60292.8, 0.00933593/step, 12.4803 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45187500 1893.6167 10450.1336 6861.9467 91.8383 -81229.0209 413.1384 0.0000 0.0000 24605.1475 -36913.1997 312.6854 -61518.3472 -36731.3347 311.0053 -455.9395 -404.0101 350555.7834 23.3923 23.6137 PRESSURE: 45188000 -313.436 92.3836 322.677 92.3836 -580.18 -121.945 322.677 -121.945 -81.3514 GPRESSURE: 45188000 -256.484 205.889 389.329 -75.2681 -633.994 -277.628 270.163 -7.48489 -62.6256 PRESSAVG: 45188000 1.3665 -3.84241 13.0073 -3.84241 24.4855 51.3122 13.0073 51.3122 3.05227 GPRESSAVG: 45188000 3.5373 -1.85332 11.2828 -4.08855 23.7546 52.1174 12.2108 52.1988 5.25441 TIMING: 45188000 CPU: 60297.5, 0.00929476/step Wall: 60297.5, 0.00929476/step, 12.424 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45188000 1908.8551 10366.6937 6841.5442 80.6551 -81077.3096 506.8987 0.0000 0.0000 24524.9599 -36847.7030 311.6664 -61372.6629 -36658.1273 311.2324 -324.9892 -317.7013 350869.7953 9.6347 10.8488 LDB: ============= START OF LOAD BALANCING ============== 60300.8 LDB: ============== END OF LOAD BALANCING =============== 60300.8 LDB: =============== DONE WITH MIGRATION ================ 60300.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60301.2 LDB: Largest compute 3084 load 0.045358 is 13.8% of average load 0.328614 LDB: Average compute 0.011212 is 3.4% of average load 0.328614 LDB: TIME 60301.2 LOAD: AVG 0.328614 MAX 0.358631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60301.2 LOAD: AVG 0.328614 MAX 0.358631 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60301.2 LOAD: AVG 0.328614 MAX 0.346139 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60301.2 LDB: =============== DONE WITH MIGRATION ================ 60301.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45188500 358.234 180.32 91.5362 180.32 -67.4392 10.4148 91.5362 10.4148 -697.348 GPRESSURE: 45188500 283.342 392.968 21.1961 159.456 -3.76356 -46.4571 199.157 84.2981 -585.572 PRESSAVG: 45188500 -56.3451 -28.128 -14.5718 -28.128 4.00219 42.9759 -14.5718 42.9759 4.90505 GPRESSAVG: 45188500 -57.2071 -29.4692 -13.1144 -27.6252 4.103 43.8 -12.9141 40.7118 4.27547 TIMING: 45188500 CPU: 60302.1, 0.00929804/step Wall: 60302.1, 0.00929804/step, 12.4271 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45188500 1960.9025 10473.1122 6813.8494 90.5979 -81469.7477 796.1192 0.0000 0.0000 24485.6316 -36849.5349 311.1666 -61335.1665 -36665.2625 311.3487 -135.5179 -101.9976 351142.2033 -15.8126 -16.2762 PRESSURE: 45189000 -182.416 -305.379 26.1116 -305.379 -35.8084 31.2124 26.1116 31.2124 -461.715 GPRESSURE: 45189000 -103.535 -33.587 -111.042 -280.071 -66.1973 74.2794 3.29935 194.373 -545.23 PRESSAVG: 45189000 -17.0452 -13.5789 -30.0789 -13.5789 21.6208 99.0526 -30.0789 99.0526 19.3828 GPRESSAVG: 45189000 -15.0471 -13.8255 -28.3233 -13.2503 24.1639 100.42 -28.1126 99.7364 18.5227 TIMING: 45189000 CPU: 60306.7, 0.00928747/step Wall: 60306.7, 0.00928747/step, 12.4117 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45189000 1912.9482 10456.2974 6849.5446 91.6933 -81545.0566 660.1474 0.0000 0.0000 24391.0398 -37183.3859 309.9645 -61574.4257 -36991.6002 311.1574 -226.6464 -238.3209 351043.9102 7.9861 9.2132 PRESSURE: 45189500 151.487 -70.3641 -177.149 -70.3641 -71.448 -172.385 -177.149 -172.385 -82.3063 GPRESSURE: 45189500 44.1987 -181.79 -99.7658 -47.8148 -48.1828 -139.579 -205.939 -228.712 76.3632 PRESSAVG: 45189500 -52.4587 -51.4811 10.6664 -51.4811 29.5524 33.9867 10.6664 33.9867 3.13762 GPRESSAVG: 45189500 -51.7622 -53.3214 9.9935 -51.7027 27.8664 33.7184 10.3267 32.3129 1.09781 TIMING: 45189500 CPU: 60311.4, 0.00929788/step Wall: 60311.4, 0.00929788/step, 12.4243 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45189500 1886.3942 10557.2673 6843.0566 95.5201 -81378.1795 626.3750 0.0000 0.0000 24753.0787 -36616.4875 314.5653 -61369.5662 -36437.4639 311.4331 -0.7557 24.1264 349683.1063 -6.5896 -7.5993 LDB: ============= START OF LOAD BALANCING ============== 60315.7 LDB: ============== END OF LOAD BALANCING =============== 60315.7 LDB: =============== DONE WITH MIGRATION ================ 60315.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60316.1 LDB: Largest compute 1040 load 0.042135 is 12.8% of average load 0.328750 LDB: Average compute 0.011217 is 3.4% of average load 0.328750 LDB: TIME 60316.1 LOAD: AVG 0.32875 MAX 0.349827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60316.1 LOAD: AVG 0.32875 MAX 0.349827 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60316.1 LOAD: AVG 0.32875 MAX 0.346364 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60316.1 LDB: =============== DONE WITH MIGRATION ================ 60316.1 Info: useSync: 1 useProxySync: 0 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 211.181 -13.6995 136.06 -13.6995 259.248 -251.187 136.06 -251.187 659.622 GPRESSURE: 45190000 144.898 33.4348 85.8635 -150.169 405.336 -232.524 -103.596 -261.516 692.545 PRESSAVG: 45190000 -0.977518 41.4657 20.7557 41.4657 42.6953 -33.0092 20.7557 -33.0092 21.1578 GPRESSAVG: 45190000 -2.40389 41.9869 21.8457 40.513 42.9274 -35.1793 21.6032 -32.9394 22.4372 TIMING: 45190000 CPU: 60316.1, 0.00931118/step Wall: 60316.1, 0.00931118/step, 12.4408 hours remaining, 3914.191406 MB of memory 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 1876.5648 10444.3850 6854.0299 97.1999 -81275.8172 603.7973 0.0000 0.0000 24461.9138 -36937.9263 310.8652 -61399.8402 -36757.4008 311.6048 376.6835 414.2594 349652.0742 20.9585 20.9869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45190000 PRESSURE: 45190500 -90.401 48.9588 -58.7157 48.9588 -781.48 138.78 -58.7157 138.78 34.3873 GPRESSURE: 45190500 -222.492 60.3067 4.5671 -55.2981 -618.444 115.14 -253.344 159.162 48.0704 PRESSAVG: 45190500 60.6775 -25.8226 38.6874 -25.8226 -44.2189 -27.8438 38.6874 -27.8438 11.2192 GPRESSAVG: 45190500 59.3191 -26.4512 38.1536 -24.8667 -44.5951 -27.2092 38.6621 -28.0171 10.8875 TIMING: 45190500 CPU: 60320.7, 0.00921406/step Wall: 60320.7, 0.00921406/step, 12.3097 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45190500 1918.1112 10445.2294 6847.3629 91.8857 -81447.5177 631.1254 0.0000 0.0000 24462.9264 -37050.8766 310.8781 -61513.8031 -36879.1699 310.7929 -279.1646 -264.2885 351363.4578 9.2259 8.5372 PRESSURE: 45191000 -172.39 -17.6041 -72.9723 -17.6041 -564.699 -492.068 -72.9723 -492.068 94.179 GPRESSURE: 45191000 -211.238 19.6847 32.6861 -162.766 -423.676 -409.04 -214.743 -559.32 5.19655 PRESSAVG: 45191000 16.0081 -29.3895 -32.91 -29.3895 3.12002 -45.9835 -32.91 -45.9835 21.6019 GPRESSAVG: 45191000 13.1906 -31.8255 -31.7188 -28.2087 3.95477 -46.1149 -32.8678 -45.0219 23.9756 TIMING: 45191000 CPU: 60325.3, 0.00926476/step Wall: 60325.3, 0.00926475/step, 12.3762 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45191000 1894.4144 10422.8132 6847.8693 100.9728 -81110.3825 257.2541 0.0000 0.0000 24483.1338 -37103.9250 311.1349 -61587.0588 -36915.7502 310.3438 -214.3035 -209.9061 350097.0260 13.5767 13.7070 LDB: ============= START OF LOAD BALANCING ============== 60330.5 LDB: ============== END OF LOAD BALANCING =============== 60330.5 LDB: =============== DONE WITH MIGRATION ================ 60330.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60330.9 LDB: Largest compute 3083 load 0.045668 is 13.9% of average load 0.329437 LDB: Average compute 0.011221 is 3.4% of average load 0.329437 LDB: TIME 60330.9 LOAD: AVG 0.329437 MAX 0.361284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60330.9 LOAD: AVG 0.329437 MAX 0.361284 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60330.9 LOAD: AVG 0.329437 MAX 0.347033 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60330.9 LDB: =============== DONE WITH MIGRATION ================ 60330.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45191500 -113.332 160.912 96.3413 160.912 111.032 234.992 96.3413 234.992 -19.9501 GPRESSURE: 45191500 -16.9591 -26.5562 -94.9449 89.712 157.298 165.388 -58.8101 252.127 -104.672 PRESSAVG: 45191500 51.5345 -43.2743 35.6722 -43.2743 -77.6821 7.93426 35.6722 7.93426 -31.6321 GPRESSAVG: 45191500 48.3842 -43.3567 34.55 -41.3713 -78.4388 8.0863 32.8353 8.52532 -31.7662 TIMING: 45191500 CPU: 60329.9, 0.009244/step Wall: 60329.9, 0.009244/step, 12.3472 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45191500 1900.5197 10367.4331 6863.9627 103.2660 -81434.0066 682.7320 0.0000 0.0000 24282.3069 -37233.7861 308.5827 -61516.0930 -37050.8685 310.3169 -7.4164 11.8889 350992.8461 -19.2599 -20.6069 PRESSURE: 45192000 -277.142 -42.7134 -229.455 -42.7134 -43.8072 -136.666 -229.455 -136.666 -194.891 GPRESSURE: 45192000 -133.266 -22.2847 -222.58 -30.9688 11.6631 -236.397 -315.885 -68.4981 -405.892 PRESSAVG: 45192000 -2.79622 80.4199 8.44232 80.4199 -12.0419 -27.6653 8.44232 -27.6653 -18.8245 GPRESSAVG: 45192000 -3.59471 82.3105 7.43934 80.808 -12.1425 -27.2693 9.60304 -25.0141 -19.7987 TIMING: 45192000 CPU: 60334.6, 0.0092987/step Wall: 60334.6, 0.0092987/step, 12.4189 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45192000 1923.3788 10388.0998 6869.1409 89.8421 -81399.9989 574.8320 0.0000 0.0000 24418.8407 -37135.8646 310.3178 -61554.7053 -36961.9929 309.6253 -171.9468 -175.8316 350384.6388 -11.2209 -11.8453 PRESSURE: 45192500 675.104 103.984 -243.147 103.984 238.603 -70.7453 -243.147 -70.7453 223.346 GPRESSURE: 45192500 727.31 24.5516 -39.0871 82.6746 261.625 -36.6013 -279.482 -10.602 175.63 PRESSAVG: 45192500 26.2866 -12.5174 11.8611 -12.5174 -5.07554 46.6267 11.8611 46.6267 -19.527 GPRESSAVG: 45192500 26.4691 -12.7578 14.2061 -12.5758 -8.26555 46.9265 10.7935 45.0475 -19.6455 TIMING: 45192500 CPU: 60339.2, 0.00929293/step Wall: 60339.2, 0.00929293/step, 12.4099 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45192500 1888.8312 10521.7656 6846.5864 95.9910 -81846.3735 953.7071 0.0000 0.0000 24349.2113 -37190.2809 309.4329 -61539.4922 -37011.9694 310.2101 379.0177 388.1883 349018.9248 0.5614 -0.4806 LDB: ============= START OF LOAD BALANCING ============== 60345.4 LDB: ============== END OF LOAD BALANCING =============== 60345.4 LDB: =============== DONE WITH MIGRATION ================ 60345.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60345.8 LDB: Largest compute 238 load 0.042625 is 13.0% of average load 0.328105 LDB: Average compute 0.011224 is 3.4% of average load 0.328105 LDB: TIME 60345.8 LOAD: AVG 0.328105 MAX 0.364233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60345.8 LOAD: AVG 0.328105 MAX 0.364233 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60345.8 LOAD: AVG 0.328105 MAX 0.345804 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60345.8 LDB: =============== DONE WITH MIGRATION ================ 60345.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45193000 -553.998 -53.3113 22.5828 -53.3113 22.7414 -531.549 22.5828 -531.549 -385.654 GPRESSURE: 45193000 -543.629 -155.443 16.492 97.8307 90.6037 -507.3 5.78551 -577.238 -267.455 PRESSAVG: 45193000 29.0292 18.5268 26.8482 18.5268 -6.36851 -22.9033 26.8482 -22.9033 22.3842 GPRESSAVG: 45193000 27.951 17.8124 25.4603 19.0429 -5.88284 -22.1399 27.2315 -19.6705 23.9188 TIMING: 45193000 CPU: 60343.9, 0.00932496/step Wall: 60343.9, 0.00932496/step, 12.4514 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45193000 1925.6972 10432.9404 6863.1744 92.0659 -81392.1602 484.9065 0.0000 0.0000 24198.3869 -37394.9888 307.5162 -61593.3757 -37212.9450 308.6121 -305.6369 -240.1600 350847.8475 15.0150 15.3290 PRESSURE: 45193500 -569.049 27.6814 213.086 27.6814 -193.175 260.836 213.086 260.836 -169.884 GPRESSURE: 45193500 -458.292 202.798 309.955 27.5477 -225.178 364.328 -146.954 178.665 -183.334 PRESSAVG: 45193500 12.5589 59.1687 31.7326 59.1687 -3.18946 -5.52853 31.7326 -5.52853 -11.141 GPRESSAVG: 45193500 14.2877 57.1301 31.4374 58.3227 -3.87476 -4.45448 32.607 -6.55034 -11.6948 TIMING: 45193500 CPU: 60348.5, 0.00933184/step Wall: 60348.5, 0.00933184/step, 12.4593 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45193500 1908.7984 10469.7575 6866.6010 94.6825 -81342.2672 516.2719 0.0000 0.0000 24498.4462 -36987.7096 311.3294 -61486.1558 -36816.1906 309.3412 -310.7028 -288.9348 350415.8585 -0.5905 -0.4273 PRESSURE: 45194000 -401.288 -358.369 322.792 -358.369 117.807 209.16 322.792 209.16 -222.673 GPRESSURE: 45194000 -352.392 -331.866 270.101 -325.006 163.877 119.592 216.116 26.8707 -321.37 PRESSAVG: 45194000 -56.9485 29.9213 78.0748 29.9213 39.0592 26.6281 78.0748 26.6281 25.3668 GPRESSAVG: 45194000 -55.441 30.1245 76.6901 28.8385 37.3047 27.1661 77.4902 27.0798 24.7515 TIMING: 45194000 CPU: 60353.2, 0.00926687/step Wall: 60353.2, 0.00926687/step, 12.3713 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45194000 1900.5649 10438.8580 6890.5808 84.7372 -81174.5133 443.7718 0.0000 0.0000 24490.5477 -36925.4528 311.2291 -61416.0005 -36740.8327 311.9125 -168.7179 -169.9615 350674.6909 2.4925 2.2051 PRESSURE: 45194500 453.922 -57.943 -10.3802 -57.943 -44.0742 65.1907 -10.3802 65.1907 604.164 GPRESSURE: 45194500 517.78 10.7559 -67.423 -47.6546 -93.4145 196.499 -17.0808 -40.9191 639.748 PRESSAVG: 45194500 -29.4252 19.3106 3.38328 19.3106 -12.4077 -44.2084 3.38328 -44.2084 14.3452 GPRESSAVG: 45194500 -29.5581 18.3083 3.55282 21.2741 -14.9946 -42.733 3.7479 -43.9136 13.7999 TIMING: 45194500 CPU: 60357.8, 0.00929973/step Wall: 60357.8, 0.00929974/step, 12.4139 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45194500 1863.7798 10521.7293 6847.7633 92.2620 -81309.5896 595.3149 0.0000 0.0000 24483.2942 -36905.4461 311.1369 -61388.7403 -36724.6621 311.0151 338.0037 354.7047 350327.2604 -9.1626 -10.2509 LDB: ============= START OF LOAD BALANCING ============== 60360.3 LDB: ============== END OF LOAD BALANCING =============== 60360.3 LDB: =============== DONE WITH MIGRATION ================ 60360.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60360.7 LDB: Largest compute 3084 load 0.044378 is 13.5% of average load 0.327902 LDB: Average compute 0.011217 is 3.4% of average load 0.327902 LDB: TIME 60360.7 LOAD: AVG 0.327902 MAX 0.356159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60360.7 LOAD: AVG 0.327902 MAX 0.356159 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60360.7 LOAD: AVG 0.327902 MAX 0.345481 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60360.7 LDB: =============== DONE WITH MIGRATION ================ 60360.7 Info: useSync: 1 useProxySync: 0 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 -19.0345 13.364 51.9276 13.364 253.433 198.83 51.9276 198.83 -1.19108 GPRESSURE: 45195000 -33.7933 -116.565 103.957 -101.635 312.621 127.509 79.8518 185.353 10.6807 PRESSAVG: 45195000 100.751 30.0853 83.1485 30.0853 -66.6026 0.883244 83.1485 0.883244 -5.34007 GPRESSAVG: 45195000 102.974 30.6532 84.5806 29.7989 -68.9218 0.235408 80.4998 0.721593 -6.4332 TIMING: 45195000 CPU: 60362.5, 0.00930251/step Wall: 60362.5, 0.00930251/step, 12.4163 hours remaining, 3914.191406 MB of memory 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 1888.6108 10410.3459 6816.9234 89.2605 -81543.0922 678.1878 0.0000 0.0000 24722.4223 -36937.3415 314.1758 -61659.7639 -36751.1108 311.7529 77.7357 96.5028 350688.3516 9.6026 9.2065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45195000 PRESSURE: 45195500 -43.5964 359.063 22.6664 359.063 363.563 204.854 22.6664 204.854 243.762 GPRESSURE: 45195500 -35.8597 215.05 -129.032 127.462 431.21 286.206 120.714 1.53781 238.836 PRESSAVG: 45195500 -11.4258 -34.1051 40.0971 -34.1051 46.7511 56.9199 40.0971 56.9199 -14.3686 GPRESSAVG: 45195500 -12.7293 -33.3954 38.7446 -34.0665 48.5057 55.996 42.4619 57.5219 -14.0425 TIMING: 45195500 CPU: 60367.1, 0.00923349/step Wall: 60367.1, 0.00923349/step, 12.3229 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45195500 1905.3172 10521.6565 6830.5207 89.1781 -81679.8713 729.8977 0.0000 0.0000 24457.0206 -37146.2806 310.8030 -61603.3012 -36969.8588 311.0024 187.9096 211.3953 348980.8139 6.9856 7.2446 PRESSURE: 45196000 -81.6223 174.313 -61.6544 174.313 -145.184 -109.694 -61.6544 -109.694 463.712 GPRESSURE: 45196000 -132.2 64.2441 -64.8983 1.65706 23.2052 -181.569 -17.7145 -5.82904 421.638 PRESSAVG: 45196000 20.64 25.8612 -10.015 25.8612 17.5155 8.02311 -10.015 8.02311 -10.8547 GPRESSAVG: 45196000 20.811 25.6244 -8.18315 26.2029 18.0798 6.07231 -13.8711 9.48199 -9.7442 TIMING: 45196000 CPU: 60371.7, 0.00927426/step Wall: 60371.7, 0.00927426/step, 12.376 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45196000 1933.6961 10434.3652 6885.7521 101.4264 -81649.3785 704.9610 0.0000 0.0000 24457.8056 -37131.3721 310.8130 -61589.1777 -36953.5574 310.2892 78.9686 104.2144 349186.8524 9.1003 9.7155 LDB: ============= START OF LOAD BALANCING ============== 60375.1 LDB: ============== END OF LOAD BALANCING =============== 60375.1 LDB: =============== DONE WITH MIGRATION ================ 60375.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60375.5 LDB: Largest compute 3083 load 0.046939 is 14.3% of average load 0.328050 LDB: Average compute 0.011208 is 3.4% of average load 0.328050 LDB: TIME 60375.5 LOAD: AVG 0.32805 MAX 0.356481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60375.5 LOAD: AVG 0.32805 MAX 0.356481 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60375.5 LOAD: AVG 0.32805 MAX 0.345668 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60375.5 LDB: =============== DONE WITH MIGRATION ================ 60375.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45196500 -214.099 -61.0015 -69.4117 -61.0015 -613.639 -85.7777 -69.4117 -85.7777 -356.888 GPRESSURE: 45196500 -185.269 42.9369 -55.72 -19.1307 -611.632 3.80841 -108.918 -95.9083 -264.897 PRESSAVG: 45196500 -27.2568 -0.698152 -33.031 -0.698152 16.2821 -47.4614 -33.031 -47.4614 1.00562 GPRESSAVG: 45196500 -26.9128 0.660272 -32.3365 2.11335 16.5797 -46.8119 -33.6807 -46.6201 1.58874 TIMING: 45196500 CPU: 60376.4, 0.00933564/step Wall: 60376.4, 0.00933564/step, 12.4566 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45196500 1938.3174 10464.8206 6864.1129 106.7628 -81220.6523 438.3949 0.0000 0.0000 24391.7093 -37016.5345 309.9730 -61408.2438 -36843.2440 310.4595 -394.8754 -353.9328 349387.6579 -3.3230 -2.9148 PRESSURE: 45197000 -868.906 211.934 -53.6543 211.934 -68.6946 -105.949 -53.6543 -105.949 295.663 GPRESSURE: 45197000 -904.698 185.805 -33.9539 -11.5509 37.8176 -112.694 -36.7177 -268.836 284.782 PRESSAVG: 45197000 35.3912 76.6506 -0.34227 76.6506 8.07659 6.03024 -0.34227 6.03024 -5.79701 GPRESSAVG: 45197000 35.1216 76.1253 -1.31923 73.6069 9.0013 5.22292 -0.866588 7.88213 -6.51885 TIMING: 45197000 CPU: 60381, 0.0092294/step Wall: 60381, 0.0092294/step, 12.3136 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45197000 1937.0767 10420.0257 6831.1867 82.6744 -81620.0311 626.8868 0.0000 0.0000 24570.6060 -37151.5747 312.2465 -61722.1808 -36971.8494 310.6581 -213.9792 -194.0328 350694.6302 12.5569 12.5347 PRESSURE: 45197500 49.4355 4.67036 -440.332 4.67036 -85.8703 -307.637 -440.332 -307.637 -336.534 GPRESSURE: 45197500 58.3075 48.5488 -450.464 213.075 64.9425 -303.211 -306.505 -295.918 -375.161 PRESSAVG: 45197500 -11.8118 74.2439 16.3283 74.2439 13.7163 14.3726 16.3283 14.3726 -33.7452 GPRESSAVG: 45197500 -11.1493 73.0455 17.4935 76.5115 14.0363 15.757 14.4945 12.7169 -33.5496 TIMING: 45197500 CPU: 60385.7, 0.00928229/step Wall: 60385.7, 0.00928229/step, 12.3828 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45197500 1913.8382 10411.0918 6848.7293 88.8520 -81581.3077 586.9511 0.0000 0.0000 24328.8279 -37403.0174 309.1739 -61731.8453 -37227.9234 309.3228 -124.3230 -83.9703 350635.6848 -10.6136 -10.2208 LDB: ============= START OF LOAD BALANCING ============== 60390 LDB: ============== END OF LOAD BALANCING =============== 60390 LDB: =============== DONE WITH MIGRATION ================ 60390 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60390.3 LDB: Largest compute 3084 load 0.045658 is 13.9% of average load 0.329386 LDB: Average compute 0.011205 is 3.4% of average load 0.329386 LDB: TIME 60390.3 LOAD: AVG 0.329386 MAX 0.35415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60390.3 LOAD: AVG 0.329386 MAX 0.35415 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60390.3 LOAD: AVG 0.329386 MAX 0.347184 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60390.3 LDB: =============== DONE WITH MIGRATION ================ 60390.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45198000 -173.687 -76.1119 9.39043 -76.1119 -199.074 -368.256 9.39043 -368.256 186.532 GPRESSURE: 45198000 -62.2375 -136.363 -67.4206 -15.6376 -243.685 -355.338 -29.7701 -141.149 180.033 PRESSAVG: 45198000 10.0127 10.5337 -5.58552 10.5337 -3.59778 17.5554 -5.58552 17.5554 -18.5164 GPRESSAVG: 45198000 10.5131 10.2893 -6.72686 8.62995 -1.7181 16.4676 -4.3609 18.2125 -18.6932 TIMING: 45198000 CPU: 60390.3, 0.0092632/step Wall: 60390.3, 0.0092632/step, 12.3561 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45198000 1882.8997 10414.0693 6810.4887 97.2487 -81423.0829 593.5716 0.0000 0.0000 24388.4350 -37236.3699 309.9314 -61624.8049 -37055.0260 309.4164 -62.0765 -41.9631 350163.2086 -4.0338 -3.2994 PRESSURE: 45198500 713.957 34.6158 172.231 34.6158 442.665 -220.896 172.231 -220.896 190.714 GPRESSURE: 45198500 677.615 -43.1244 78.568 135.86 481.951 -163.193 212.779 -122.628 228.469 PRESSAVG: 45198500 -28.313 80.0375 -57.3927 80.0375 -20.1518 5.61042 -57.3927 5.61042 -14.8867 GPRESSAVG: 45198500 -29.268 79.5252 -58.5154 79.6708 -21.7085 4.12249 -58.6239 4.88716 -15.3914 TIMING: 45198500 CPU: 60394.9, 0.00927107/step Wall: 60394.9, 0.00927107/step, 12.3653 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45198500 1926.1793 10453.5838 6847.2173 81.3051 -81409.1809 728.1123 0.0000 0.0000 24192.0441 -37180.7390 307.4356 -61372.7831 -37011.4634 309.0136 449.1121 462.6786 350232.1194 -21.1172 -22.1226 PRESSURE: 45199000 -8.42659 152.382 310.74 152.382 -83.57 336.621 310.74 336.621 -22.3207 GPRESSURE: 45199000 -168.044 110.263 258.061 17.3398 51.6943 376.113 277.918 254.59 94.2756 PRESSAVG: 45199000 -48.0504 50.5187 -5.69308 50.5187 -31.5532 3.46981 -5.69308 3.46981 13.7508 GPRESSAVG: 45199000 -46.4804 50.9917 -6.79188 51.1591 -33.5871 3.649 -4.46039 4.64362 13.7569 TIMING: 45199000 CPU: 60399.6, 0.00928679/step Wall: 60399.6, 0.00928679/step, 12.385 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45199000 1892.0151 10516.7970 6879.1044 83.8211 -81316.7893 575.1122 0.0000 0.0000 24288.9706 -37080.9689 308.6674 -61369.9396 -36902.1881 309.2405 -38.1057 -7.3579 351697.6929 -21.9509 -22.1035 LDB: ============= START OF LOAD BALANCING ============== 60404.8 LDB: ============== END OF LOAD BALANCING =============== 60404.8 LDB: =============== DONE WITH MIGRATION ================ 60404.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60405.2 LDB: Largest compute 3083 load 0.044971 is 13.7% of average load 0.329239 LDB: Average compute 0.011222 is 3.4% of average load 0.329239 LDB: TIME 60405.2 LOAD: AVG 0.329239 MAX 0.353256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60405.2 LOAD: AVG 0.329239 MAX 0.353256 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60405.2 LOAD: AVG 0.329239 MAX 0.347079 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60405.2 LDB: =============== DONE WITH MIGRATION ================ 60405.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45199500 -355.147 85.1576 174.054 85.1576 498.713 35.0797 174.054 35.0797 -135.072 GPRESSURE: 45199500 -106.999 106.049 275.148 162.648 225.037 163.247 236.823 118.666 -54.8775 PRESSAVG: 45199500 -8.97459 42.0914 -26.0056 42.0914 -4.4743 30.304 -26.0056 30.304 -15.5434 GPRESSAVG: 45199500 -9.10781 40.3851 -23.7571 43.4219 -7.15641 31.3619 -25.0156 30.7361 -15.3374 TIMING: 45199500 CPU: 60404.2, 0.00925968/step Wall: 60404.2, 0.00925967/step, 12.3475 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45199500 1889.2512 10512.3490 6861.9290 96.6173 -81559.3366 536.8237 0.0000 0.0000 24519.2892 -37143.0773 311.5943 -61662.3664 -36966.7899 309.7282 2.8317 21.0536 349367.7133 -9.6641 -10.5339 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 -140.61 274.881 -110.385 274.881 164.9 -429.628 -110.385 -429.628 504.88 GPRESSURE: 45200000 -133.337 333.395 -16.6681 268.672 201.11 -372.838 -18.5772 -477.822 557.949 PRESSAVG: 45200000 -29.6724 11.2132 50.8378 11.2132 11.5053 -5.76629 50.8378 -5.76629 12.6918 GPRESSAVG: 45200000 -30.0672 11.0871 50.6546 10.0719 13.5256 -7.27495 51.4839 -6.82271 13.1783 TIMING: 45200000 CPU: 60408.8, 0.009286/step Wall: 60408.8, 0.009286/step, 12.3813 hours remaining, 3914.191406 MB of memory 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 1871.8387 10454.4137 6859.1445 88.7885 -81879.8457 859.5217 0.0000 0.0000 24369.5677 -37376.5710 309.6916 -61746.1387 -37203.0321 309.3733 176.3900 208.5737 350574.1423 -1.8251 -1.1211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45200000 PRESSURE: 45200500 983.712 192.103 74.077 192.103 328.984 -65.6665 74.077 -65.6665 429.701 GPRESSURE: 45200500 915.08 373.799 59.1029 324.145 349.832 -217.051 0.795945 -289.597 522.38 PRESSAVG: 45200500 -3.77611 10.9275 -8.8486 10.9275 25.3252 21.0717 -8.8486 21.0717 9.08527 GPRESSAVG: 45200500 -4.96791 13.7431 -8.88865 11.2057 25.7375 22.0364 -7.29009 21.8422 8.64848 TIMING: 45200500 CPU: 60413.4, 0.00922451/step Wall: 60413.4, 0.00922451/step, 12.2981 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45200500 1842.0111 10472.2698 6832.3030 87.9515 -81502.3403 725.9777 0.0000 0.0000 24387.6205 -37154.2067 309.9211 -61541.8272 -36989.9588 308.4161 580.7990 595.7638 350242.1306 10.2115 9.8060 LDB: ============= START OF LOAD BALANCING ============== 60419.6 LDB: ============== END OF LOAD BALANCING =============== 60419.6 LDB: =============== DONE WITH MIGRATION ================ 60419.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60420 LDB: Largest compute 3083 load 0.042459 is 12.9% of average load 0.329702 LDB: Average compute 0.011209 is 3.4% of average load 0.329702 LDB: TIME 60420 LOAD: AVG 0.329702 MAX 0.359476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60420 LOAD: AVG 0.329702 MAX 0.359476 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60420 LOAD: AVG 0.329702 MAX 0.346942 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60420 LDB: =============== DONE WITH MIGRATION ================ 60420 Info: useSync: 1 useProxySync: 0 PRESSURE: 45201000 458.745 42.8323 -229.736 42.8323 -148.587 -72.1116 -229.736 -72.1116 235.802 GPRESSURE: 45201000 477.702 -25.777 -221.579 15.2578 -127.722 -16.8547 -248.885 -102.618 263.324 PRESSAVG: 45201000 12.9405 11.0772 -6.25294 11.0772 17.5884 55.9966 -6.25294 55.9966 12.1465 GPRESSAVG: 45201000 12.4367 9.50735 -5.12387 8.7915 17.1101 56.2729 -7.52653 56.7435 12.3651 TIMING: 45201000 CPU: 60418.1, 0.00922402/step Wall: 60418.1, 0.00922402/step, 12.2961 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45201000 1815.4140 10390.0186 6865.3180 94.5293 -81440.4004 717.3468 0.0000 0.0000 24311.0752 -37246.6984 308.9483 -61557.7737 -37066.6545 309.7166 181.9866 204.4349 350664.2743 14.2251 13.9706 PRESSURE: 45201500 -466.736 69.2821 -128.238 69.2821 -419.445 0.0620945 -128.238 0.0620944 -64.6375 GPRESSURE: 45201500 -408.188 265.32 -85.2035 190.778 -359.572 139.954 -40.308 -73.6854 -149.547 PRESSAVG: 45201500 -30.7282 -2.46799 24.7392 -2.46799 24.0197 56.6329 24.7392 56.6329 15.897 GPRESSAVG: 45201500 -32.238 -2.33864 23.6211 -1.7575 22.5334 57.5034 25.9053 56.5256 16.183 TIMING: 45201500 CPU: 60422.7, 0.00925507/step Wall: 60422.7, 0.00925507/step, 12.3362 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45201500 1928.6172 10495.2275 6893.8285 87.4649 -81366.2637 427.1556 0.0000 0.0000 24174.9999 -37358.9700 307.2190 -61533.9699 -37187.5994 308.1717 -316.9396 -305.7690 351034.6995 3.0628 2.1595 PRESSURE: 45202000 301.305 317.164 542.052 317.164 639.706 22.3655 542.052 22.3655 777.411 GPRESSURE: 45202000 277.201 136.3 425.213 457.121 695.643 49.7675 330.231 -266.157 805.008 PRESSAVG: 45202000 7.01125 -94.8063 11.7159 -94.8063 -65.9077 33.5401 11.7159 33.5401 13.5607 GPRESSAVG: 45202000 6.33509 -96.5215 13.1871 -92.7455 -66.804 30.6261 9.41296 33.8957 13.2972 TIMING: 45202000 CPU: 60427.3, 0.0092076/step Wall: 60427.3, 0.0092076/step, 12.2717 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45202000 1847.2102 10600.2980 6886.3109 106.3094 -81867.0033 829.3903 0.0000 0.0000 24402.8483 -37194.6364 310.1146 -61597.4846 -37011.9303 309.5612 572.8075 592.6175 349111.8702 -15.1119 -15.7239 PRESSURE: 45202500 -373.25 96.1097 60.7234 96.1097 -519.221 181.277 60.7234 181.277 -200.105 GPRESSURE: 45202500 -424.124 68.7427 139.973 136.225 -304.198 188.043 -37.3219 -28.1439 -268.73 PRESSAVG: 45202500 33.2908 -63.434 74.7717 -63.434 20.8889 22.7453 74.7717 22.7453 8.49799 GPRESSAVG: 45202500 33.0383 -63.9196 73.312 -62.1892 20.7049 21.9658 73.3759 22.2679 8.06297 TIMING: 45202500 CPU: 60431.9, 0.00925473/step Wall: 60431.9, 0.00925473/step, 12.3332 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45202500 1915.1384 10476.8920 6859.6544 81.4666 -81478.2644 581.0077 0.0000 0.0000 24350.6903 -37213.4150 309.4517 -61564.1053 -37035.5650 310.4569 -364.1920 -332.3507 351117.2607 20.8926 20.6021 LDB: ============= START OF LOAD BALANCING ============== 60434.4 LDB: ============== END OF LOAD BALANCING =============== 60434.4 LDB: =============== DONE WITH MIGRATION ================ 60434.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60434.7 LDB: Largest compute 3083 load 0.043020 is 13.1% of average load 0.328469 LDB: Average compute 0.011153 is 3.4% of average load 0.328469 LDB: TIME 60434.7 LOAD: AVG 0.328469 MAX 0.352418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60434.8 LOAD: AVG 0.328469 MAX 0.352418 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60434.8 LOAD: AVG 0.328469 MAX 0.346146 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60434.8 LDB: =============== DONE WITH MIGRATION ================ 60434.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45203000 -285.013 211.635 -467.13 211.635 -125.876 -423.222 -467.13 -423.222 -683.02 GPRESSURE: 45203000 -215.749 37.9878 -425.471 122.55 -248.439 -530.976 -105.662 -338.202 -580.501 PRESSAVG: 45203000 -3.06203 -19.2245 -3.97048 -19.2245 2.236 18.508 -3.97048 18.508 31.7251 GPRESSAVG: 45203000 -4.83977 -18.8703 -4.21116 -17.4039 2.52231 21.0985 -2.96859 17.1821 32.3537 TIMING: 45203000 CPU: 60436.6, 0.00933486/step Wall: 60436.6, 0.00933486/step, 12.4387 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45203000 1895.4061 10482.8735 6894.3980 95.7862 -81459.0975 513.6616 0.0000 0.0000 24450.4903 -37126.4818 310.7200 -61576.9721 -36949.5037 310.2091 -364.6363 -348.2297 351003.3084 10.2997 10.0121 PRESSURE: 45203500 -265.888 -276.156 -30.5145 -276.156 -367.446 -324.638 -30.5145 -324.638 -46.1991 GPRESSURE: 45203500 -213.96 -124.622 -220.952 -261.938 -300.23 -188.486 44.905 -313.498 -101.771 PRESSAVG: 45203500 29.887 -28.332 -32.5104 -28.332 -60.6765 13.0932 -32.5104 13.0932 22.455 GPRESSAVG: 45203500 29.4312 -28.8144 -33.4281 -28.2285 -61.8183 13.8801 -30.5256 13.9982 21.8471 TIMING: 45203500 CPU: 60441.2, 0.00919813/step Wall: 60441.2, 0.00919813/step, 12.2552 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45203500 1978.5904 10477.9703 6842.2441 85.6377 -81412.9514 557.6890 0.0000 0.0000 24467.8049 -37003.0148 310.9400 -61470.8198 -36820.0123 310.2132 -226.5109 -205.3204 351222.1387 -2.7782 -3.5133 PRESSURE: 45204000 -342.39 110.978 -144.084 110.978 -355.207 217.533 -144.084 217.533 -583.012 GPRESSURE: 45204000 -381.599 104.746 -107.243 49.428 -393.577 33.8307 -182.366 178.386 -450.092 PRESSAVG: 45204000 -2.33339 12.9437 -45.4357 12.9437 18.5214 32.7294 -45.4357 32.7294 19.2631 GPRESSAVG: 45204000 -1.88431 11.3279 -45.1971 11.4333 18.581 31.8594 -47.7675 32.6866 20.0273 TIMING: 45204000 CPU: 60445.8, 0.00928428/step Wall: 60445.8, 0.00928428/step, 12.3687 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45204000 1896.6220 10428.4807 6849.1705 80.5090 -81356.2746 512.2864 0.0000 0.0000 24429.7770 -37159.4290 310.4568 -61589.2060 -36979.1144 311.2006 -426.8698 -408.4224 349267.2568 11.8170 12.2414 LDB: ============= START OF LOAD BALANCING ============== 60449.2 LDB: ============== END OF LOAD BALANCING =============== 60449.2 LDB: =============== DONE WITH MIGRATION ================ 60449.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60449.6 LDB: Largest compute 3083 load 0.045807 is 13.9% of average load 0.329386 LDB: Average compute 0.011225 is 3.4% of average load 0.329386 LDB: TIME 60449.6 LOAD: AVG 0.329386 MAX 0.352402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60449.6 LOAD: AVG 0.329386 MAX 0.352402 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60449.6 LOAD: AVG 0.329386 MAX 0.3473 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60449.6 LDB: =============== DONE WITH MIGRATION ================ 60449.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45204500 -318.835 -67.2957 222.439 -67.2957 -157.514 348.782 222.439 348.782 -340.51 GPRESSURE: 45204500 -295.895 -25.3557 207.809 -62.0097 -240.225 403.46 53.8442 494.381 -254.899 PRESSAVG: 45204500 -15.3837 -0.636092 -41.2712 -0.636092 -58.4028 88.9277 -41.2712 88.9277 19.9051 GPRESSAVG: 45204500 -15.4008 1.87624 -42.252 1.28508 -58.1422 89.8209 -41.9998 87.8967 20.5398 TIMING: 45204500 CPU: 60450.5, 0.0092699/step Wall: 60450.5, 0.0092699/step, 12.3483 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45204500 1961.2752 10420.4437 6888.5118 96.1174 -81260.1567 537.9331 0.0000 0.0000 24593.3721 -36762.5034 312.5358 -61355.8755 -36579.5771 309.9257 -272.2866 -263.6729 350600.1750 -17.9605 -17.6677 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 356.557 258.687 250.045 258.687 72.534 72.4774 250.045 72.4774 336.202 GPRESSURE: 45205000 207.788 412.695 164.308 158.743 249.772 23.5918 472.35 74.097 365.715 PRESSAVG: 45205000 -6.85892 -20.0371 -79.9291 -20.0371 25.1592 -15.4037 -79.9291 -15.4037 -26.3889 GPRESSAVG: 45205000 -8.64172 -19.4604 -78.6639 -18.5222 23.9403 -16.3258 -78.8013 -13.4236 -25.7998 TIMING: 45205000 CPU: 60455.1, 0.00922481/step Wall: 60455.1, 0.00922482/step, 12.2869 hours remaining, 3914.191406 MB of memory 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 1883.8377 10531.1449 6833.4670 91.8091 -81136.8152 446.3987 0.0000 0.0000 24443.1413 -36907.0165 310.6266 -61350.1578 -36731.4958 311.2097 255.0975 274.4250 349832.2123 -2.6962 -3.5004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45205000 PRESSURE: 45205500 -362.904 166.101 23.9565 166.101 -429.377 -124.831 23.9565 -124.831 -214.26 GPRESSURE: 45205500 -252.693 267.272 -87.6273 -5.93274 -406.117 -197.239 116.526 -71.7028 -274.245 PRESSAVG: 45205500 -45.9648 36.804 4.19201 36.804 16.9001 25.3656 4.19201 25.3656 -6.58376 GPRESSAVG: 45205500 -46.4136 37.5979 4.17546 37.9093 16.9091 25.6038 4.24889 25.4078 -7.12523 TIMING: 45205500 CPU: 60459.7, 0.00921447/step Wall: 60459.7, 0.00921447/step, 12.2719 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45205500 1912.2032 10343.7043 6834.3961 93.7769 -81177.7498 500.4425 0.0000 0.0000 24208.1015 -37285.1253 307.6397 -61493.2268 -37103.1573 310.8720 -335.5137 -311.0181 350712.1133 -11.8828 -12.2099 LDB: ============= START OF LOAD BALANCING ============== 60464 LDB: ============== END OF LOAD BALANCING =============== 60464 LDB: =============== DONE WITH MIGRATION ================ 60464 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60464.4 LDB: Largest compute 454 load 0.044999 is 13.7% of average load 0.328467 LDB: Average compute 0.011206 is 3.4% of average load 0.328467 LDB: TIME 60464.4 LOAD: AVG 0.328467 MAX 0.352578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60464.4 LOAD: AVG 0.328467 MAX 0.352578 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60464.4 LOAD: AVG 0.328467 MAX 0.346176 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60464.4 LDB: =============== DONE WITH MIGRATION ================ 60464.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45206000 48.0987 221.237 162.735 221.237 -459.287 -384.01 162.735 -384.01 172.159 GPRESSURE: 45206000 58.3457 244.332 77.4566 338.208 -401.566 -177.621 37.3903 -184.402 141.742 PRESSAVG: 45206000 23.9665 -22.8979 15.8829 -22.8979 -14.9206 23.1825 15.8829 23.1825 1.8765 GPRESSAVG: 45206000 23.8721 -22.71 16.3328 -22.7296 -14.7589 23.2424 15.7202 25.4333 1.01445 TIMING: 45206000 CPU: 60464.3, 0.00924582/step Wall: 60464.3, 0.00924582/step, 12.3124 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45206000 1948.8271 10439.1872 6879.3161 83.8989 -81563.9630 527.6558 0.0000 0.0000 24564.6914 -37120.3865 312.1713 -61685.0779 -36951.7100 309.8012 -79.6762 -67.1593 350406.2160 3.6408 3.3759 PRESSURE: 45206500 -363.354 -16.2487 88.0203 -16.2487 -258.059 168.748 88.0203 168.748 -112.508 GPRESSURE: 45206500 -254.349 -105.997 168.218 -67.7845 -226.233 90.5478 229.002 92.379 -218.101 PRESSAVG: 45206500 43.1692 -46.4494 -20.1849 -46.4494 -71.1902 31.1565 -20.1849 31.1565 10.6387 GPRESSAVG: 45206500 44.1904 -46.2055 -18.9388 -46.3342 -72.1078 30.4456 -21.8241 30.9016 10.4328 TIMING: 45206500 CPU: 60468.9, 0.00924915/step Wall: 60468.9, 0.00924915/step, 12.3155 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45206500 1923.5465 10606.9978 6822.0647 97.2278 -81323.0948 472.8756 0.0000 0.0000 24503.4354 -36896.9470 311.3928 -61400.3824 -36713.9956 311.7671 -244.6402 -232.8945 351102.2311 -5.7941 -5.8282 PRESSURE: 45207000 -27.4893 77.1765 81.1262 77.1765 324.24 -24.1591 81.1262 -24.1591 -42.6352 GPRESSURE: 45207000 91.6803 132.599 77.2436 147.272 266.796 -35.7841 255.251 -69.0684 -103.503 PRESSAVG: 45207000 61.022 -11.6634 24.9495 -11.6634 -60.9091 -8.47828 24.9495 -8.47828 38.1787 GPRESSAVG: 45207000 61.8682 -10.747 25.5349 -12.0383 -59.1174 -7.87564 25.761 -9.84661 38.8363 TIMING: 45207000 CPU: 60473.5, 0.0092331/step Wall: 60473.5, 0.0092331/step, 12.2928 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45207000 1954.3907 10493.3410 6820.2928 87.8619 -81495.6538 604.4605 0.0000 0.0000 24748.3225 -36786.9843 314.5049 -61535.3068 -36610.9481 312.9193 84.7053 84.9911 348803.6698 12.7639 13.8624 LDB: ============= START OF LOAD BALANCING ============== 60478.8 LDB: ============== END OF LOAD BALANCING =============== 60478.8 LDB: =============== DONE WITH MIGRATION ================ 60478.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60479.1 LDB: Largest compute 3083 load 0.045893 is 13.9% of average load 0.329729 LDB: Average compute 0.011228 is 3.4% of average load 0.329729 LDB: TIME 60479.2 LOAD: AVG 0.329729 MAX 0.354861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60479.2 LOAD: AVG 0.329729 MAX 0.354861 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60479.2 LOAD: AVG 0.329729 MAX 0.347199 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60479.2 LDB: =============== DONE WITH MIGRATION ================ 60479.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45207500 -480.607 -539.709 -48.9109 -539.709 14.0309 162.008 -48.9109 162.008 255.066 GPRESSURE: 45207500 -377.876 -511.24 -3.19827 -338.741 110.736 21.4099 -293.257 45.122 131.996 PRESSAVG: 45207500 16.8964 8.82998 19.409 8.82998 -41.7079 10.6623 19.409 10.6623 -16.6433 GPRESSAVG: 45207500 16.982 10.0723 18.8442 10.3834 -40.5346 9.13693 18.6915 13.3575 -18.0137 TIMING: 45207500 CPU: 60478.2, 0.00926875/step Wall: 60478.2, 0.00926875/step, 12.339 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45207500 1847.4738 10380.6305 6814.0901 82.2777 -81172.0868 417.2133 0.0000 0.0000 24672.9213 -36957.4801 313.5467 -61630.4014 -36770.9250 311.2660 -70.5035 -45.0479 350543.5290 -13.8183 -13.8555 PRESSURE: 45208000 428.661 -117.566 254.129 -117.566 221.262 -225.185 254.129 -225.185 24.4694 GPRESSURE: 45208000 279.187 -96.3757 159.549 -16.4627 271.039 -94.2583 173.021 -272.591 181.7 PRESSAVG: 45208000 70.256 -19.2265 54.571 -19.2265 -73.223 22.8119 54.571 22.8119 12.0705 GPRESSAVG: 45208000 72.0981 -16.0554 55.0617 -18.9053 -74.406 23.1044 55.4669 23.959 12.4304 TIMING: 45208000 CPU: 60482.8, 0.00924482/step Wall: 60482.8, 0.00924483/step, 12.3059 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45208000 1867.2912 10507.3997 6861.5798 83.7738 -81526.3738 777.4552 0.0000 0.0000 24497.6804 -36931.1936 311.3197 -61428.8740 -36757.7868 310.2301 224.7974 243.9751 350545.1016 3.0345 3.3742 PRESSURE: 45208500 -947.834 187 88.2414 187 -723.901 -1.29074 88.2414 -1.29074 -813.441 GPRESSURE: 45208500 -870.174 228.359 24.4286 162.316 -855.025 -234.949 238.064 169.617 -644.444 PRESSAVG: 45208500 108.725 -45.109 61.5924 -45.109 -112.384 14.3753 61.5924 14.3753 -24.1555 GPRESSAVG: 45208500 106.988 -46.6615 60.4544 -45.8605 -112.261 16.2155 61.6172 13.9057 -23.9479 TIMING: 45208500 CPU: 60487.4, 0.00927958/step Wall: 60487.4, 0.00927958/step, 12.3509 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45208500 1939.5120 10398.1326 6786.7539 89.6390 -81342.1240 604.7451 0.0000 0.0000 24070.0638 -37453.2775 305.8855 -61523.3413 -37272.8851 309.7105 -828.3922 -789.8808 351060.2485 -9.2714 -9.7405 LDB: ============= START OF LOAD BALANCING ============== 60493.6 LDB: ============== END OF LOAD BALANCING =============== 60493.6 LDB: =============== DONE WITH MIGRATION ================ 60493.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60494 LDB: Largest compute 3084 load 0.043332 is 13.2% of average load 0.328458 LDB: Average compute 0.011229 is 3.4% of average load 0.328458 LDB: TIME 60494 LOAD: AVG 0.328458 MAX 0.349354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60494 LOAD: AVG 0.328458 MAX 0.349354 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60494 LOAD: AVG 0.328458 MAX 0.346254 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60494 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60494 PRESSURE: 45209000 -28.6878 19.7699 -222.097 19.7699 -401.112 231.596 -222.097 231.596 27.2726 GPRESSURE: 45209000 -76.7275 67.4425 -128.912 111.001 -363.755 255.756 -249.771 163.043 94.9343 PRESSAVG: 45209000 75.0182 16.4677 -64.2605 16.4677 -31.5466 -5.85386 -64.2605 -5.85386 9.08344 GPRESSAVG: 45209000 75.083 16.3183 -63.111 17.2539 -28.9023 -5.01079 -64.1501 -7.53331 9.20215 TIMING: 45209000 CPU: 60492.1, 0.00928711/step Wall: 60492.1, 0.00928711/step, 12.3596 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45209000 1976.0453 10400.3410 6867.9299 85.0986 -81465.1666 578.6490 0.0000 0.0000 24489.5215 -37067.5813 311.2160 -61557.1028 -36877.5613 309.9634 -134.1757 -115.1826 350200.1311 17.5184 18.4609 PRESSURE: 45209500 101.503 -143.086 168.057 -143.086 228.19 -131.318 168.057 -131.318 -162.479 GPRESSURE: 45209500 82.7197 -72.2393 173.475 -184.104 196.04 -121.172 131.218 -146.431 -0.421548 PRESSAVG: 45209500 94.555 -45.6972 3.69097 -45.6972 -78.8257 -11.6937 3.69097 -11.6937 21.8483 GPRESSAVG: 45209500 94.598 -47.8202 2.16719 -44.4317 -78.1285 -13.6197 5.02892 -12.7862 21.3334 TIMING: 45209500 CPU: 60496.7, 0.00929896/step Wall: 60496.7, 0.00929896/step, 12.3741 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45209500 1831.5777 10469.5159 6893.8339 88.8292 -81522.6169 754.6783 0.0000 0.0000 24448.4222 -37035.7597 310.6937 -61484.1819 -36858.3971 311.6339 55.7378 92.7794 350710.1552 12.5259 12.6010 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 -75.456 -179.376 -303.32 -179.376 -230.349 132.702 -303.32 132.702 417.46 GPRESSURE: 45210000 -4.28666 -470.343 -337.611 -231.83 -206.195 289.745 -136.251 -47.1977 372.22 PRESSAVG: 45210000 19.9452 -14.8074 31.2152 -14.8074 21.5907 26.9389 31.2152 26.9389 6.44482 GPRESSAVG: 45210000 19.939 -17.0334 33.1081 -14.2856 20.7876 24.4233 30.6856 29.8047 6.50903 TIMING: 45210000 CPU: 60501.4, 0.00934306/step Wall: 60501.4, 0.00934306/step, 12.4315 hours remaining, 3914.191406 MB of memory 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 1889.7260 10511.0436 6842.0837 82.8662 -81773.3373 785.5558 0.0000 0.0000 24496.9754 -37165.0866 311.3108 -61662.0619 -36983.9196 310.8895 37.2182 53.9130 351501.7831 15.9936 15.7452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45210000 PRESSURE: 45210500 358.754 -325.549 -1.68601 -325.549 224.405 128.158 -1.68601 128.158 212.771 GPRESSURE: 45210500 277.625 -164.001 -264.818 -405.449 233.161 185.678 84.9347 160.855 239.591 PRESSAVG: 45210500 96.1913 -10.2358 -5.54855 -10.2358 -42.2961 -4.19298 -5.54855 -4.19298 17.7731 GPRESSAVG: 45210500 95.471 -9.32625 -5.47303 -8.77457 -43.2698 -3.18466 -6.51201 -3.0393 17.5089 TIMING: 45210500 CPU: 60506.1, 0.00931641/step Wall: 60506.1, 0.00931641/step, 12.3947 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45210500 1868.2456 10509.8782 6905.9765 84.7979 -81550.0817 691.0853 0.0000 0.0000 24412.9270 -37077.1712 310.2427 -61490.0982 -36908.3420 310.6005 265.3101 250.1254 350153.4266 23.8894 23.2367 LDB: ============= START OF LOAD BALANCING ============== 60508.5 LDB: ============== END OF LOAD BALANCING =============== 60508.5 LDB: =============== DONE WITH MIGRATION ================ 60508.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60508.9 LDB: Largest compute 480 load 0.041170 is 12.5% of average load 0.328488 LDB: Average compute 0.011220 is 3.4% of average load 0.328488 LDB: TIME 60508.9 LOAD: AVG 0.328488 MAX 0.359435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60508.9 LOAD: AVG 0.328488 MAX 0.359435 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60508.9 LOAD: AVG 0.328488 MAX 0.346199 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60508.9 LDB: =============== DONE WITH MIGRATION ================ 60508.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45211000 -146.306 -115.731 -70.0462 -115.731 -472.093 -93.6993 -70.0462 -93.6993 -94.1966 GPRESSURE: 45211000 -127.147 -170.766 -87.0301 -268.482 -459.635 -45.7995 -107.497 -185.445 -72.3282 PRESSAVG: 45211000 43.5568 -23.1183 6.70537 -23.1183 -9.61229 -32.2246 6.70537 -32.2246 -29.4441 GPRESSAVG: 45211000 41.3518 -24.582 6.40516 -23.9361 -8.20718 -32.6222 8.07725 -31.3089 -29.113 TIMING: 45211000 CPU: 60510.7, 0.00928866/step Wall: 60510.7, 0.00928866/step, 12.3565 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45211000 1876.2453 10619.2544 6804.5428 97.9797 -81393.2932 703.1436 0.0000 0.0000 24293.5511 -36998.5764 308.7256 -61292.1275 -36824.0312 309.4440 -237.5318 -219.7036 350891.8460 1.5002 1.3439 PRESSURE: 45211500 -380.373 -9.45584 131.884 -9.45584 -220.533 63.8841 131.884 63.8841 -438.637 GPRESSURE: 45211500 -304.888 56.4258 62.5264 -106.627 -302.017 0.802997 210.803 68.7336 -467.141 PRESSAVG: 45211500 3.60012 -44.8579 -6.1782 -44.8579 -36.1296 43.5484 -6.1782 43.5484 -12.2631 GPRESSAVG: 45211500 3.23608 -44.3934 -5.48687 -46.2162 -37.3068 43.7074 -4.96972 45.991 -13.3563 TIMING: 45211500 CPU: 60515.3, 0.00928271/step Wall: 60515.3, 0.00928271/step, 12.3473 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45211500 1903.1234 10580.4555 6823.0118 81.0388 -81184.9635 577.3695 0.0000 0.0000 24523.4208 -36696.5436 311.6468 -61219.9644 -36520.4740 311.3555 -346.5142 -358.0154 350831.9083 -14.9309 -15.8090 PRESSURE: 45212000 -128.114 -54.0736 177.554 -54.0736 31.7901 172.748 177.554 172.748 -1101.18 GPRESSURE: 45212000 -208.859 -96.2417 119.468 -41.0419 15.1373 246.47 116.38 128.746 -918.872 PRESSAVG: 45212000 -20.6023 -65.3664 -16.8058 -65.3664 31.281 -7.05478 -16.8058 -7.05478 7.3335 GPRESSAVG: 45212000 -22.044 -67.9977 -17.453 -64.2382 32.0244 -9.20197 -16.0501 -7.44726 7.42754 TIMING: 45212000 CPU: 60520, 0.00921713/step Wall: 60520, 0.00921713/step, 12.2588 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45212000 1908.0176 10470.9986 6901.9279 87.4433 -80999.4609 335.5792 0.0000 0.0000 24510.4250 -36785.0693 311.4817 -61295.4942 -36611.7771 311.9566 -399.1695 -370.8643 350158.7986 6.0040 5.8026 LDB: ============= START OF LOAD BALANCING ============== 60523.3 LDB: ============== END OF LOAD BALANCING =============== 60523.3 LDB: =============== DONE WITH MIGRATION ================ 60523.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60523.7 LDB: Largest compute 3083 load 0.045408 is 13.8% of average load 0.327956 LDB: Average compute 0.011242 is 3.4% of average load 0.327956 LDB: TIME 60523.7 LOAD: AVG 0.327956 MAX 0.350098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60523.7 LOAD: AVG 0.327956 MAX 0.350098 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60523.7 LOAD: AVG 0.327956 MAX 0.345668 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60523.7 LDB: =============== DONE WITH MIGRATION ================ 60523.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45212500 259.723 125.62 -355.848 125.62 -42.904 -3.32347 -355.848 -3.32347 -56.414 GPRESSURE: 45212500 269.586 113.245 -457.366 154.16 125.927 57.5197 -184.348 11.9845 -141.048 PRESSAVG: 45212500 30.8137 -0.661719 16.3801 -0.661719 -23.6143 -32.4951 16.3801 -32.4951 5.50921 GPRESSAVG: 45212500 30.6208 0.600456 17.6987 -2.37338 -24.4059 -31.3577 14.707 -32.003 6.66376 TIMING: 45212500 CPU: 60524.6, 0.00926281/step Wall: 60524.6, 0.00926281/step, 12.3182 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45212500 1852.5270 10400.8512 6798.4997 85.5519 -81050.5910 466.7418 0.0000 0.0000 24600.7168 -36845.7026 312.6291 -61446.4194 -36671.3669 311.0222 53.4683 84.8216 350090.9620 4.2362 4.2929 PRESSURE: 45213000 120.983 164.173 133.92 164.173 -682.759 153.593 133.92 153.593 -42.6492 GPRESSURE: 45213000 188.023 -20.0539 86.0164 171.361 -662.336 209.361 304.457 99.6682 -61.4775 PRESSAVG: 45213000 40.2593 -41.1856 -15.3074 -41.1856 -17.5766 9.55206 -15.3074 9.55206 -14.6127 GPRESSAVG: 45213000 40.1705 -39.9003 -16.6018 -42.6422 -18.1076 9.19442 -15.289 9.59322 -14.5183 TIMING: 45213000 CPU: 60529.3, 0.00933321/step Wall: 60529.3, 0.00933321/step, 12.4106 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45213000 2011.1994 10448.6258 6864.0445 80.4206 -81251.0417 584.6059 0.0000 0.0000 24493.4848 -36768.6607 311.2664 -61262.1454 -36584.1840 311.2516 -201.4748 -178.5969 350515.2593 2.6900 2.5149 PRESSURE: 45213500 154.523 128.966 4.74361 128.966 -200.463 -240.198 4.74361 -240.198 -128.355 GPRESSURE: 45213500 115.583 53.9314 53.9534 14.4869 -205.443 -291.686 12.1202 -165.762 -38.2012 PRESSAVG: 45213500 48.785 -22.3645 41.4887 -22.3645 -32.121 18.892 41.4887 18.892 -7.69155 GPRESSAVG: 45213500 46.9158 -22.9763 42.191 -22.7936 -33.4492 16.9187 41.5002 16.6091 -4.94182 TIMING: 45213500 CPU: 60533.9, 0.00926863/step Wall: 60533.9, 0.00926863/step, 12.3234 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45213500 1912.9408 10609.0640 6911.6098 86.2264 -81187.6315 453.5581 0.0000 0.0000 24219.3569 -36994.8756 307.7827 -61214.2325 -36816.4843 311.3305 -58.0983 -42.6868 351051.2796 2.9908 2.8416 LDB: ============= START OF LOAD BALANCING ============== 60538.2 LDB: ============== END OF LOAD BALANCING =============== 60538.2 LDB: =============== DONE WITH MIGRATION ================ 60538.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60538.6 LDB: Largest compute 3083 load 0.043651 is 13.3% of average load 0.327704 LDB: Average compute 0.011227 is 3.4% of average load 0.327704 LDB: TIME 60538.6 LOAD: AVG 0.327704 MAX 0.353685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60538.6 LOAD: AVG 0.327704 MAX 0.353685 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60538.6 LOAD: AVG 0.327704 MAX 0.345283 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60538.6 LDB: =============== DONE WITH MIGRATION ================ 60538.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45214000 -565.389 24.8699 -169.404 24.8699 367.447 25.4444 -169.404 25.4444 30.2927 GPRESSURE: 45214000 -430.142 89.575 68.8895 -23.3199 257.049 -32.9521 -124.363 -240.151 89.8809 PRESSAVG: 45214000 -65.7898 -12.9209 -27.8173 -12.9209 -10.7789 6.71402 -27.8173 6.71402 -7.03635 GPRESSAVG: 45214000 -65.4895 -13.825 -29.2761 -12.7797 -12.027 6.23556 -28.7714 7.73372 -8.07337 TIMING: 45214000 CPU: 60538.5, 0.00930608/step Wall: 60538.5, 0.00930608/step, 12.3719 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45214000 1975.3309 10333.9470 6865.0279 86.7375 -81203.7809 519.6878 0.0000 0.0000 24516.4699 -36906.5799 311.5585 -61423.0498 -36723.2706 310.6444 -55.8831 -27.7374 351450.6850 -27.8683 -28.5299 PRESSURE: 45214500 673.499 -366.257 -45.1669 -366.257 -263.571 43.8393 -45.1669 43.8393 -270.62 GPRESSURE: 45214500 778.93 -382.722 45.8199 -589.964 -244.855 -119.763 -133.351 298.36 -326.58 PRESSAVG: 45214500 14.0274 4.38742 -47.1214 4.38742 29.903 40.7516 -47.1214 40.7516 13.717 GPRESSAVG: 45214500 15.3206 3.38614 -48.5419 6.20846 28.9199 41.3597 -45.5106 39.8073 12.8682 TIMING: 45214500 CPU: 60543.1, 0.0091986/step Wall: 60543.1, 0.0091986/step, 12.2278 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45214500 1929.6454 10424.8493 6843.5073 87.2920 -81412.4901 704.8290 0.0000 0.0000 24365.1268 -37057.2403 309.6352 -61422.3670 -36888.4007 310.4264 46.4363 69.1647 351197.5357 19.2158 19.0362 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 -453.673 212.5 -82.6505 212.5 -441.715 204.883 -82.6505 204.883 71.2952 GPRESSURE: 45215000 -417.764 71.7396 -51.3812 173.477 -273.302 201.659 68.9328 33.8426 -72.6536 PRESSAVG: 45215000 28.7641 -12.2018 -55.6921 -12.2018 -97.1671 31.7709 -55.6921 31.7709 9.7646 GPRESSAVG: 45215000 28.1922 -11.5358 -53.8311 -12.545 -96.0353 31.5423 -54.9675 31.1232 8.45286 TIMING: 45215000 CPU: 60547.8, 0.00922113/step Wall: 60547.8, 0.00922113/step, 12.2564 hours remaining, 3914.191406 MB of memory 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 1905.8378 10499.7693 6856.1272 83.4044 -81090.9943 467.6319 0.0000 0.0000 24168.2478 -37109.9759 307.1332 -61278.2238 -36937.1898 310.5098 -274.6974 -254.5733 351282.3314 -19.5461 -19.7968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45215000 LDB: ============= START OF LOAD BALANCING ============== 60553 LDB: ============== END OF LOAD BALANCING =============== 60553 LDB: =============== DONE WITH MIGRATION ================ 60553 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60553.3 LDB: Largest compute 454 load 0.042731 is 13.0% of average load 0.328472 LDB: Average compute 0.011216 is 3.4% of average load 0.328472 LDB: TIME 60553.3 LOAD: AVG 0.328472 MAX 0.349329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60553.3 LOAD: AVG 0.328472 MAX 0.349329 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60553.4 LOAD: AVG 0.328472 MAX 0.346077 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60553.4 LDB: =============== DONE WITH MIGRATION ================ 60553.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45215500 307.255 -49.7369 46.2103 -49.7369 -101.865 51.6419 46.2103 51.6419 11.2244 GPRESSURE: 45215500 280.381 109.246 29.5588 107.177 -85.3994 -1.73563 -101.278 -58.2632 75.8533 PRESSAVG: 45215500 44.0534 20.1995 55.5816 20.1995 -40.1141 -19.2575 55.5816 -19.2575 34.5908 GPRESSAVG: 45215500 45.0039 20.9073 53.2517 20.3852 -39.4399 -18.6252 54.3378 -17.4805 34.4993 TIMING: 45215500 CPU: 60552.4, 0.00924387/step Wall: 60552.4, 0.00924387/step, 12.2854 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45215500 1949.3526 10454.4249 6869.2631 102.2294 -81150.0342 425.1178 0.0000 0.0000 24362.9750 -36986.6715 309.6079 -61349.6465 -36808.8754 310.1984 72.2048 90.2782 349802.9009 12.8434 13.3544 PRESSURE: 45216000 -474.272 -339.532 -6.0219 -339.532 -241.603 163.133 -6.0219 163.133 337.806 GPRESSURE: 45216000 -528.895 -410.132 41.3962 23.9571 -11.6724 181.335 -236.301 53.7431 237.968 PRESSAVG: 45216000 53.9717 32.522 0.232416 32.522 -68.3737 -18.944 0.232416 -18.944 8.76836 GPRESSAVG: 45216000 53.4892 32.0906 1.30996 33.6824 -68.8223 -18.4615 2.05328 -19.6563 8.92608 TIMING: 45216000 CPU: 60557, 0.0092467/step Wall: 60557, 0.0092467/step, 12.2878 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45216000 1921.3677 10345.3775 6861.6610 94.2044 -81249.8760 597.1827 0.0000 0.0000 24318.4030 -37111.6798 309.0414 -61430.0828 -36930.1069 310.0945 -126.0231 -100.8665 350611.5245 -1.8779 -2.1357 PRESSURE: 45216500 -175.771 90.8917 -234.477 90.8917 -659.37 -166.962 -234.477 -166.962 -948.363 GPRESSURE: 45216500 -223.318 166.021 -192.019 166.506 -659.892 -92.4268 -281.744 -183.838 -831.458 PRESSAVG: 45216500 16.3942 40.5601 -21.374 40.5601 26.3688 22.4832 -21.374 22.4832 11.6136 GPRESSAVG: 45216500 16.5705 40.8878 -20.0896 41.9456 26.2584 21.7311 -23.6378 24.6408 13.0435 TIMING: 45216500 CPU: 60561.7, 0.0093449/step Wall: 60561.7, 0.0093449/step, 12.417 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45216500 1942.0750 10540.6932 6832.6605 90.4732 -81244.4235 324.7466 0.0000 0.0000 24404.1797 -37109.5953 310.1315 -61513.7750 -36933.0603 310.0587 -594.5014 -571.5562 350138.0549 18.1255 18.6241 LDB: ============= START OF LOAD BALANCING ============== 60567.8 LDB: ============== END OF LOAD BALANCING =============== 60567.8 LDB: =============== DONE WITH MIGRATION ================ 60567.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60568.2 LDB: Largest compute 454 load 0.045418 is 13.8% of average load 0.328780 LDB: Average compute 0.011242 is 3.4% of average load 0.328780 LDB: TIME 60568.2 LOAD: AVG 0.32878 MAX 0.352637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60568.2 LOAD: AVG 0.32878 MAX 0.352637 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60568.2 LOAD: AVG 0.32878 MAX 0.34658 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60568.2 LDB: =============== DONE WITH MIGRATION ================ 60568.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45217000 -245.931 -241.612 207.256 -241.612 -25.4649 355.149 207.256 355.149 -294.495 GPRESSURE: 45217000 -137.553 -99.8279 314.318 -274.98 -97.206 226.547 328.535 270.536 -204.064 PRESSAVG: 45217000 22.4155 29.7578 44.2541 29.7578 -10.0407 27.9676 44.2541 27.9676 6.00027 GPRESSAVG: 45217000 21.611 31.1559 43.7032 29.0126 -8.94193 27.2245 45.5149 29.3574 4.63248 TIMING: 45217000 CPU: 60566.3, 0.00929536/step Wall: 60566.3, 0.00929537/step, 12.3499 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45217000 1917.1143 10494.2659 6890.4553 99.7290 -81344.0367 522.5648 0.0000 0.0000 24348.8192 -37071.0882 309.4280 -61419.9074 -36898.6690 310.5195 -188.6304 -146.2744 349666.7820 6.1250 5.7672 PRESSURE: 45217500 -224.385 -217.95 12.4761 -217.95 -33.2738 -333.981 12.4761 -333.981 -14.4087 GPRESSURE: 45217500 -305.184 -131.881 -98.4872 -63.765 147.435 -236.354 65.8446 -358.389 -54.6402 PRESSAVG: 45217500 -35.003 -12.8853 40.7134 -12.8853 -13.8552 -17.3339 40.7134 -17.3339 -15.8558 GPRESSAVG: 45217500 -36.884 -13.4142 41.359 -12.3276 -12.4327 -17.4223 39.7573 -17.8693 -15.0139 TIMING: 45217500 CPU: 60571, 0.00931128/step Wall: 60571, 0.00931128/step, 12.3698 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45217500 1894.8454 10275.0681 6834.2702 88.4986 -81386.1101 421.3978 0.0000 0.0000 24322.1404 -37549.8897 309.0889 -61872.0300 -37365.5330 309.4054 -90.6891 -70.7965 348971.2024 -21.5713 -21.4435 PRESSURE: 45218000 398.005 -38.1215 66.2968 -38.1215 -212.924 254.561 66.2968 254.561 -114.713 GPRESSURE: 45218000 396.28 74.8633 -6.37627 -73.4305 -81.8009 303.831 -24.9954 250.331 -219.088 PRESSAVG: 45218000 63.2001 6.67825 -23.6227 6.67825 -81.207 59.6652 -23.6227 59.6652 21.0453 GPRESSAVG: 45218000 61.305 7.46619 -22.4667 6.19964 -79.7179 58.1811 -22.5503 59.5719 22.8172 TIMING: 45218000 CPU: 60575.6, 0.00928982/step Wall: 60575.6, 0.00928982/step, 12.34 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45218000 1922.2917 10429.0462 6904.8891 94.8117 -81304.6153 554.1868 0.0000 0.0000 24280.6030 -37118.7868 308.5611 -61399.3898 -36946.5516 309.0791 23.4563 31.7973 349833.9000 1.0128 1.4681 PRESSURE: 45218500 268.599 -78.1421 -26.9718 -78.1421 -672.241 -12.6099 -26.9718 -12.6099 104.576 GPRESSURE: 45218500 185.683 55.7744 -66.8286 115.478 -512.066 -95.9666 72.8009 -61.7571 153.619 PRESSAVG: 45218500 -24.0577 55.5915 17.021 55.5915 18.6398 -59.4641 17.021 -59.4641 -18.8405 GPRESSAVG: 45218500 -23.746 57.0203 15.2973 57.0256 19.1807 -60.1685 17.9643 -58.6577 -19.0991 TIMING: 45218500 CPU: 60580.3, 0.00929744/step Wall: 60580.3, 0.00929744/step, 12.3488 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45218500 1889.7526 10414.4237 6866.5910 101.4089 -81199.5193 517.8127 0.0000 0.0000 24458.3343 -36951.1961 310.8197 -61409.5304 -36767.2457 311.0752 -99.6889 -57.5881 351600.4721 -8.0861 -7.8881 LDB: ============= START OF LOAD BALANCING ============== 60582.7 LDB: ============== END OF LOAD BALANCING =============== 60582.7 LDB: =============== DONE WITH MIGRATION ================ 60582.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60583.1 LDB: Largest compute 3083 load 0.044711 is 13.7% of average load 0.327173 LDB: Average compute 0.011194 is 3.4% of average load 0.327173 LDB: TIME 60583.1 LOAD: AVG 0.327173 MAX 0.351327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60583.1 LOAD: AVG 0.327173 MAX 0.351327 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60583.1 LOAD: AVG 0.327173 MAX 0.344163 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60583.1 LDB: =============== DONE WITH MIGRATION ================ 60583.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45219000 -703.274 0.614534 -453.309 0.614534 -810.29 -7.23998 -453.309 -7.23998 -446.555 GPRESSURE: 45219000 -811.858 -48.6381 -348.752 46.5949 -672.604 -29.5899 -485.262 -15.2752 -362.163 PRESSAVG: 45219000 -21.0349 -16.8021 2.68012 -16.8021 -7.20518 -65.8313 2.68012 -65.8313 -15.7431 GPRESSAVG: 45219000 -20.4865 -14.6821 2.87354 -17.4411 -4.79031 -69.346 2.20243 -63.7907 -16.6782 TIMING: 45219000 CPU: 60584.9, 0.00926632/step Wall: 60584.9, 0.00926632/step, 12.3062 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45219000 1907.6446 10498.2472 6846.3357 95.2591 -81251.8791 434.9283 0.0000 0.0000 24381.3277 -37088.1364 309.8411 -61469.4642 -36908.4411 310.1772 -653.3730 -615.5416 351024.1904 -14.6611 -13.9850 PRESSURE: 45219500 709.692 -180.321 -114.106 -180.321 391.57 188.702 -114.106 188.702 1009.07 GPRESSURE: 45219500 684.874 -205.096 -202.633 -330.976 524.015 139.736 -167.327 233.824 955.959 PRESSAVG: 45219500 -27.0674 7.14531 -49.5085 7.14531 10.925 35.4713 -49.5085 35.4713 10.6476 GPRESSAVG: 45219500 -26.4016 4.76875 -48.4222 10.0999 11.897 35.8151 -49.5419 36.7613 10.6491 TIMING: 45219500 CPU: 60589.6, 0.00930474/step Wall: 60589.6, 0.00930474/step, 12.3559 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45219500 1823.7363 10452.9541 6827.8191 89.0463 -81744.2592 922.6253 0.0000 0.0000 24243.1770 -37384.9010 308.0854 -61628.0780 -37213.3356 309.4722 703.4427 721.6162 349596.8987 -1.8316 -1.2852 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 995.782 98.8553 -10.0449 98.8553 450.493 -28.5651 -10.0449 -28.5651 237.469 GPRESSURE: 45220000 953.407 241.077 20.4175 57.2649 572.7 46.8973 125.551 -22.0603 146.898 PRESSAVG: 45220000 -14.7266 23.2675 -44.8883 23.2675 -5.15453 -3.70797 -44.8883 -3.70797 3.36987 GPRESSAVG: 45220000 -17.1062 23.6095 -44.5589 22.535 -6.84551 -4.48184 -40.5423 -3.16105 2.7174 TIMING: 45220000 CPU: 60594.2, 0.00935586/step Wall: 60594.2, 0.00935586/step, 12.4225 hours remaining, 3914.191406 MB of memory 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 1820.8845 10467.8289 6853.2464 85.8711 -81685.2919 808.4045 0.0000 0.0000 24249.7772 -37399.2792 308.1693 -61649.0564 -37225.2283 309.2345 561.2478 557.6684 348323.0341 -5.5037 -7.0781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45220000 LDB: ============= START OF LOAD BALANCING ============== 60597.6 LDB: ============== END OF LOAD BALANCING =============== 60597.6 LDB: =============== DONE WITH MIGRATION ================ 60597.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60598 LDB: Largest compute 238 load 0.043687 is 13.3% of average load 0.328567 LDB: Average compute 0.011249 is 3.4% of average load 0.328567 LDB: TIME 60598 LOAD: AVG 0.328567 MAX 0.357956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60598 LOAD: AVG 0.328567 MAX 0.357956 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60598 LOAD: AVG 0.328567 MAX 0.34624 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60598 LDB: =============== DONE WITH MIGRATION ================ 60598 Info: useSync: 1 useProxySync: 0 PRESSURE: 45220500 600.915 157.449 43.1805 157.449 -220.137 107.876 43.1805 107.876 142.292 GPRESSURE: 45220500 680.047 133.024 11.0755 130.358 -154.302 -69.7687 -40.7439 9.95176 77.1059 PRESSAVG: 45220500 -5.52229 10.0197 -0.0592713 10.0197 19.809 -6.0754 -0.0592713 -6.0754 -21.0569 GPRESSAVG: 45220500 -4.23173 10.7775 -1.79922 10.7245 19.8086 -5.58697 0.975408 -7.49145 -19.0418 TIMING: 45220500 CPU: 60598.9, 0.00940572/step Wall: 60598.9, 0.00940572/step, 12.4874 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45220500 1866.7173 10440.6480 6844.0584 86.5408 -81854.2852 808.3073 0.0000 0.0000 24423.1941 -37384.8193 310.3731 -61808.0133 -37209.4615 309.4729 174.3568 200.9501 349802.5900 -2.2567 -1.1550 PRESSURE: 45221000 172.603 110.45 -114.865 110.45 -557.394 -28.0308 -114.865 -28.0308 -58.4792 GPRESSURE: 45221000 148.828 97.4954 -79.9371 -16.0697 -413.771 -150.071 -89.6989 247.206 -143.432 PRESSAVG: 45221000 -35.9977 -26.1542 78.9916 -26.1542 10.4766 -2.51642 78.9916 -2.51642 17.4161 GPRESSAVG: 45221000 -36.7181 -26.3159 80.3385 -27.3468 11.5989 -2.7402 77.7222 -0.721595 17.7205 TIMING: 45221000 CPU: 60603.6, 0.0092379/step Wall: 60603.6, 0.0092379/step, 12.2633 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45221000 1919.8344 10602.3035 6799.4540 83.1413 -81510.2403 638.0678 0.0000 0.0000 24188.3595 -37279.0799 307.3888 -61467.4393 -37113.2220 309.3338 -147.7565 -136.1249 349595.9945 -2.7017 -2.4662 PRESSURE: 45221500 610.714 -48.7331 114.427 -48.7331 212.16 104.055 114.427 104.055 77.8689 GPRESSURE: 45221500 693.922 -69.2395 246.314 79.5253 167.498 13.9874 -37.2591 4.55352 201.607 PRESSAVG: 45221500 -33.2638 57.1909 66.1988 57.1909 -6.22146 30.1497 66.1988 30.1497 19.1362 GPRESSAVG: 45221500 -34.4129 56.5061 67.2003 57.0435 -5.54468 29.2635 64.9675 29.3219 19.7404 TIMING: 45221500 CPU: 60608.2, 0.00927701/step Wall: 60608.2, 0.00927701/step, 12.3139 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45221500 1901.8382 10494.0470 6812.7615 86.3596 -81874.0483 799.8947 0.0000 0.0000 24537.0404 -37242.1069 311.8199 -61779.1473 -37060.6805 310.0081 300.2477 354.3423 350704.2670 -6.7830 -6.7391 LDB: ============= START OF LOAD BALANCING ============== 60612.5 LDB: ============== END OF LOAD BALANCING =============== 60612.5 LDB: =============== DONE WITH MIGRATION ================ 60612.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60612.9 LDB: Largest compute 3083 load 0.044319 is 13.5% of average load 0.327880 LDB: Average compute 0.011207 is 3.4% of average load 0.327880 LDB: TIME 60612.9 LOAD: AVG 0.32788 MAX 0.348424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60612.9 LOAD: AVG 0.32788 MAX 0.348424 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60612.9 LOAD: AVG 0.32788 MAX 0.345442 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60612.9 LDB: =============== DONE WITH MIGRATION ================ 60612.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45222000 -289.026 -298.883 51.4157 -298.883 52.2732 192.78 51.4157 192.78 -173.585 GPRESSURE: 45222000 -194.706 -183.458 8.00417 -100.674 63.6515 228.646 -44.7939 78.3963 -185.149 PRESSAVG: 45222000 -48.4893 -0.416468 -12.7312 -0.416468 41.4106 12.5751 -12.7312 12.5751 -9.74163 GPRESSAVG: 45222000 -50.1151 0.227783 -13.0934 -0.943229 42.1706 12.1057 -10.7805 12.7948 -11.1201 TIMING: 45222000 CPU: 60612.8, 0.00928093/step Wall: 60612.8, 0.00928093/step, 12.3179 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45222000 1930.9334 10407.7025 6778.4323 86.3079 -81561.5269 658.6807 0.0000 0.0000 24330.0776 -37369.3924 309.1898 -61699.4700 -37194.1421 309.9473 -136.7795 -105.4012 350072.0079 -5.6068 -6.3548 PRESSURE: 45222500 -249.851 238.672 192.494 238.672 -593.523 -172.122 192.494 -172.122 305.254 GPRESSURE: 45222500 -184.168 370.85 182.135 247.257 -423.225 -198.182 199.748 -30.4609 87.7827 PRESSAVG: 45222500 59.1679 39.8335 -1.99394 39.8335 -38.2336 -4.56683 -1.99394 -4.56683 -9.92246 GPRESSAVG: 45222500 59.1168 42.1698 -3.83191 38.3123 -37.0194 -4.40914 -2.9449 -3.90324 -10.5731 TIMING: 45222500 CPU: 60617.5, 0.00938267/step Wall: 60617.5, 0.00938267/step, 12.4516 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45222500 1914.2049 10519.0675 6834.9492 80.5459 -81485.0089 646.3428 0.0000 0.0000 24214.6989 -37275.1997 307.7235 -61489.8987 -37101.8827 308.4258 -179.3737 -173.2034 351449.0575 3.6706 3.8414 PRESSURE: 45223000 -305.478 225.219 -225.29 225.219 -216.383 -41.3632 -225.29 -41.3632 -112.835 GPRESSURE: 45223000 -256.475 163.222 -189.707 227.126 -212.615 -49.0139 -152.631 -252.119 -118.972 PRESSAVG: 45223000 41.9245 -14.6277 16.2293 -14.6277 -25.2223 -1.5522 16.2293 -1.5522 12.232 GPRESSAVG: 45223000 41.9399 -14.3419 14.8165 -14.85 -24.9953 -3.05106 16.5541 -1.21001 14.3255 TIMING: 45223000 CPU: 60622.2, 0.00931358/step Wall: 60622.2, 0.00931358/step, 12.3586 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45223000 1886.9856 10351.7457 6845.5129 92.4400 -81237.2718 503.6935 0.0000 0.0000 24480.2190 -37076.6749 311.0978 -61556.8939 -36886.4344 309.3144 -211.5652 -196.0207 350282.3428 9.6447 10.4233 LDB: ============= START OF LOAD BALANCING ============== 60627.4 LDB: ============== END OF LOAD BALANCING =============== 60627.4 LDB: =============== DONE WITH MIGRATION ================ 60627.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60627.8 LDB: Largest compute 1316 load 0.042802 is 13.0% of average load 0.329166 LDB: Average compute 0.011228 is 3.4% of average load 0.329166 LDB: TIME 60627.8 LOAD: AVG 0.329166 MAX 0.353583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60627.8 LOAD: AVG 0.329166 MAX 0.353583 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60627.8 LOAD: AVG 0.329166 MAX 0.346018 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60627.8 LDB: =============== DONE WITH MIGRATION ================ 60627.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45223500 -20.6793 -32.8834 327.155 -32.8834 -434.9 323.801 327.155 323.801 100.295 GPRESSURE: 45223500 -31.7623 -11.9728 206.186 -87.804 -424.936 308.706 298.12 456.568 47.2512 PRESSAVG: 45223500 -9.45326 -11.6449 18.4089 -11.6449 30.0352 44.7664 18.4089 44.7664 -9.92174 GPRESSAVG: 45223500 -10.4199 -11.3284 18.4025 -12.0358 29.1311 45.1648 17.7803 41.6438 -10.2553 TIMING: 45223500 CPU: 60626.8, 0.00931871/step Wall: 60626.8, 0.00931871/step, 12.3641 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45223500 1865.3758 10480.0497 6843.2087 92.1055 -81414.0103 561.3171 0.0000 0.0000 24491.4780 -37080.4756 311.2409 -61571.9536 -36906.8027 309.9147 -118.4282 -136.4823 351074.4171 3.5534 2.8186 PRESSURE: 45224000 536.114 -233.761 146.496 -233.761 722.511 68.9856 146.496 68.9856 169.699 GPRESSURE: 45224000 605.108 -226.638 -75.3778 -102.042 590.363 96.5847 229.963 -102.029 341.151 PRESSAVG: 45224000 -26.0316 -58.005 -22.4101 -58.005 -12.9558 20.3007 -22.4101 20.3007 20.2408 GPRESSAVG: 45224000 -26.0849 -57.927 -23.6919 -56.9872 -12.1827 20.5444 -22.9391 18.7269 20.8816 TIMING: 45224000 CPU: 60631.5, 0.00926924/step Wall: 60631.5, 0.00926924/step, 12.2972 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45224000 1914.4583 10462.8390 6897.2107 95.6338 -81590.9408 723.8720 0.0000 0.0000 24513.3852 -36983.5417 311.5193 -61496.9269 -36808.1628 309.5522 476.1081 512.2072 350515.0821 -6.2489 -5.7953 PRESSURE: 45224500 -337.346 -112.885 -82.9413 -112.885 23.9309 192.394 -82.9413 192.394 100.04 GPRESSURE: 45224500 -299.774 -34.421 -123.211 -37.6836 -32.7385 -70.9908 153.695 244.991 222.593 PRESSAVG: 45224500 24.063 0.490751 -57.5539 0.490751 26.6925 14.1304 -57.5539 14.1304 0.906548 GPRESSAVG: 45224500 25.336 0.451111 -57.1966 1.31464 25.63 13.792 -57.4779 15.0239 1.09586 TIMING: 45224500 CPU: 60636.1, 0.00932692/step Wall: 60636.1, 0.00932692/step, 12.3724 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45224500 1942.9385 10465.1391 6845.7613 88.2562 -81544.5623 771.7667 0.0000 0.0000 24434.0433 -36996.6571 310.5110 -61430.7005 -36820.6760 311.8331 -71.1250 -36.6398 349531.6133 17.2207 17.3540 LDB: ============= START OF LOAD BALANCING ============== 60642.3 LDB: ============== END OF LOAD BALANCING =============== 60642.3 LDB: =============== DONE WITH MIGRATION ================ 60642.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60642.7 LDB: Largest compute 3084 load 0.044380 is 13.5% of average load 0.328362 LDB: Average compute 0.011233 is 3.4% of average load 0.328362 LDB: TIME 60642.7 LOAD: AVG 0.328362 MAX 0.349642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60642.7 LOAD: AVG 0.328362 MAX 0.349642 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60642.7 LOAD: AVG 0.328362 MAX 0.345962 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60642.7 LDB: =============== DONE WITH MIGRATION ================ 60642.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45225000 WRITING COORDINATES TO RESTART FILE AT STEP 45225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45225000 172.155 -124.593 343.145 -124.593 287.075 106.667 343.145 106.667 111.126 GPRESSURE: 45225000 301.555 -222.95 265.477 -112.586 359.4 339.258 356.96 264.591 14.4752 PRESSAVG: 45225000 58.8193 -14.1214 20.889 -14.1214 -1.73368 2.71213 20.889 2.71213 12.1658 GPRESSAVG: 45225000 59.1179 -14.3893 21.4118 -16.4065 0.376406 2.70723 21.2302 4.93156 11.7964 TIMING: 45225000 CPU: 60640.8, 0.00935558/step Wall: 60640.8, 0.00935558/step, 12.4091 hours remaining, 3914.191406 MB of memory 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 1918.5409 10441.8066 6857.0078 96.6020 -81575.9225 776.7083 0.0000 0.0000 24394.5067 -37090.7503 310.0086 -61485.2570 -36918.8503 310.6951 190.1186 225.1435 349983.3994 23.0838 23.7636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45225000 PRESSURE: 45225500 411.209 -12.7632 69.1349 -12.7632 59.3638 -46.4327 69.1349 -46.4327 75.2616 GPRESSURE: 45225500 400.639 31.5709 24.4921 84.1536 138.986 -13.1672 -127.444 -105.162 47.789 PRESSAVG: 45225500 -16.8277 -30.9414 5.63533 -30.9414 -4.08873 6.39674 5.63533 6.39674 -10.5901 GPRESSAVG: 45225500 -18.0667 -28.5459 4.21536 -32.232 -3.4783 7.10786 6.08301 5.64918 -9.92864 TIMING: 45225500 CPU: 60645.5, 0.00927728/step Wall: 60645.5, 0.00927728/step, 12.304 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45225500 1891.1676 10366.2684 6833.2724 101.5523 -81789.6017 743.2497 0.0000 0.0000 24623.7000 -37230.3913 312.9212 -61854.0913 -37055.4346 309.8618 181.9447 195.8047 350113.9507 -10.5022 -10.4912 PRESSURE: 45226000 -914.58 15.0216 -161.52 15.0216 132.781 -228.931 -161.52 -228.931 317.026 GPRESSURE: 45226000 -1000.81 -84.6291 -157.751 43.4041 122.707 -124.589 -260.097 -275.874 472.159 PRESSAVG: 45226000 1.31693 -20.6834 -24.9889 -20.6834 5.67117 -43.0655 -24.9889 -43.0655 10.2223 GPRESSAVG: 45226000 2.82023 -20.976 -25.3556 -20.4402 4.20554 -42.5362 -25.3874 -40.4722 11.4309 TIMING: 45226000 CPU: 60650.1, 0.00937955/step Wall: 60650.1, 0.00937955/step, 12.4383 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45226000 1863.8919 10433.9922 6893.7846 92.3110 -81349.8455 451.8110 0.0000 0.0000 24198.6179 -37415.4369 307.5192 -61614.0548 -37223.8558 309.4754 -154.9244 -135.3153 348273.1360 5.7368 6.1522 PRESSURE: 45226500 -233.155 367.378 -34.6854 367.378 19.3062 215.423 -34.6854 215.423 -8.23497 GPRESSURE: 45226500 -138.075 322.316 -10.0429 154.519 96.4793 186.061 -126.599 46.0053 -109.384 PRESSAVG: 45226500 -54.2866 -23.4862 -12.7964 -23.4862 49.5398 9.7102 -12.7964 9.7102 14.7683 GPRESSAVG: 45226500 -55.1441 -23.5159 -12.2752 -22.5556 50.3097 9.43986 -13.5816 10.1356 13.7824 TIMING: 45226500 CPU: 60654.8, 0.00935699/step Wall: 60654.8, 0.00935699/step, 12.4071 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45226500 1943.3622 10412.2968 6864.4070 80.2702 -81412.3731 572.2299 0.0000 0.0000 24151.7810 -37388.0259 306.9240 -61539.8070 -37212.5900 309.4820 -74.0279 -50.3268 348975.1587 3.3405 2.9827 LDB: ============= START OF LOAD BALANCING ============== 60657.3 LDB: ============== END OF LOAD BALANCING =============== 60657.3 LDB: =============== DONE WITH MIGRATION ================ 60657.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60657.7 LDB: Largest compute 3084 load 0.042077 is 12.7% of average load 0.330017 LDB: Average compute 0.011250 is 3.4% of average load 0.330017 LDB: TIME 60657.7 LOAD: AVG 0.330017 MAX 0.356607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60657.7 LOAD: AVG 0.330017 MAX 0.356607 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60657.7 LOAD: AVG 0.330017 MAX 0.347451 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60657.7 LDB: =============== DONE WITH MIGRATION ================ 60657.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45227000 -175.056 -109.246 10.168 -109.246 -316.233 -126.879 10.168 -126.879 318.34 GPRESSURE: 45227000 -168.609 -147.244 -35.5548 -42.4519 -273.837 60.6655 30.8451 -104.967 374.947 PRESSAVG: 45227000 -4.57522 10.1927 28.4321 10.1927 -21.168 -1.96068 28.4321 -1.96068 26.1925 GPRESSAVG: 45227000 -4.05292 9.9011 29.3579 11.0934 -19.2956 -2.94035 28.1918 -1.65161 25.703 TIMING: 45227000 CPU: 60659.5, 0.00930084/step Wall: 60659.5, 0.00930084/step, 12.3314 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45227000 1952.1547 10415.2907 6808.1436 91.7379 -81521.1998 577.7344 0.0000 0.0000 24576.8874 -37099.2511 312.3263 -61676.1385 -36918.9007 309.8786 -57.6497 -22.4996 350492.6383 0.1498 0.7848 PRESSURE: 45227500 748.861 290.925 -142.215 290.925 685.546 -254.969 -142.215 -254.969 564.73 GPRESSURE: 45227500 889.32 142.134 -227.3 335.659 522.175 -220.712 -142.586 -168.985 652.355 PRESSAVG: 45227500 25.3039 12.3121 -40.1913 12.3121 -47.4517 53.1106 -40.1913 53.1106 -20.9384 GPRESSAVG: 45227500 27.4639 11.3491 -40.7491 11.9048 -46.1987 53.7547 -41.918 55.7707 -20.6323 TIMING: 45227500 CPU: 60664.1, 0.00929331/step Wall: 60664.1, 0.00929331/step, 12.3201 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45227500 1899.0133 10439.1857 6893.0095 97.9282 -81750.0473 845.3103 0.0000 0.0000 24443.5676 -37132.0327 310.6320 -61575.6003 -36962.7754 310.2246 666.3790 687.9499 349932.8233 -14.3621 -13.1224 PRESSURE: 45228000 1040.88 70.431 -0.411194 70.431 268.876 -78.0659 -0.411194 -78.0659 1037.55 GPRESSURE: 45228000 1083.61 78.8916 -99.1118 4.85279 308.841 -0.541547 114.725 -297.735 998.484 PRESSAVG: 45228000 83.6222 30.4207 55.3265 30.4207 -54.019 -5.386 55.3265 -5.386 -39.4322 GPRESSAVG: 45228000 85.1477 30.9605 55.8575 28.7754 -53.2958 -4.46781 53.8071 -7.06588 -38.1133 TIMING: 45228000 CPU: 60668.8, 0.0092623/step Wall: 60668.8, 0.0092623/step, 12.2777 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45228000 1852.5077 10465.6167 6914.6581 88.4736 -81582.1353 714.0972 0.0000 0.0000 24627.8923 -36918.8897 312.9745 -61546.7820 -36740.5519 311.3657 782.4345 796.9771 349305.5936 -3.2763 -2.0871 LDB: ============= START OF LOAD BALANCING ============== 60672.1 LDB: ============== END OF LOAD BALANCING =============== 60672.1 LDB: =============== DONE WITH MIGRATION ================ 60672.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60672.5 LDB: Largest compute 3084 load 0.045080 is 13.7% of average load 0.329454 LDB: Average compute 0.011256 is 3.4% of average load 0.329454 LDB: TIME 60672.5 LOAD: AVG 0.329454 MAX 0.367349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60672.5 LOAD: AVG 0.329454 MAX 0.367349 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60672.5 LOAD: AVG 0.329454 MAX 0.347032 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60672.5 LDB: =============== DONE WITH MIGRATION ================ 60672.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45228500 -77.094 -111.72 -102.45 -111.72 280.309 159.743 -102.45 159.743 830.349 GPRESSURE: 45228500 -12.4345 -186.091 -115.068 7.90009 303.933 -21.9054 -110.79 55.0759 784.322 PRESSAVG: 45228500 13.2667 23.7692 31.4608 23.7692 -37.5001 -16.7798 31.4608 -16.7798 -0.967676 GPRESSAVG: 45228500 13.7893 22.1165 30.1418 24.0316 -38.6206 -15.9286 32.0459 -17.6939 -1.25413 TIMING: 45228500 CPU: 60673.4, 0.00924037/step Wall: 60673.4, 0.00924037/step, 12.2473 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45228500 1870.1112 10387.2704 6877.0457 96.7201 -81572.1336 707.4785 0.0000 0.0000 24412.5428 -37220.9650 310.2378 -61633.5079 -37036.3325 311.1300 344.5213 358.6068 349316.1226 -8.4004 -8.6951 PRESSURE: 45229000 -658.182 320.266 402.496 320.266 -696.525 299.27 402.496 299.27 -702.815 GPRESSURE: 45229000 -682.511 311.954 343.11 174.882 -699.719 230.335 380.647 285.228 -631.925 PRESSAVG: 45229000 2.96855 15.7073 28.1976 15.7073 -4.76009 23.8383 28.1976 23.8383 -32.8179 GPRESSAVG: 45229000 3.1217 16.8207 29.2191 14.5419 -3.89958 23.1324 27.8896 25.1632 -34.268 TIMING: 45229000 CPU: 60678, 0.00928633/step Wall: 60678, 0.00928633/step, 12.307 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45229000 1978.8490 10482.4748 6902.6039 89.6239 -81275.8157 483.2795 0.0000 0.0000 24233.4955 -37105.4892 307.9624 -61338.9847 -36931.4977 310.0531 -685.8409 -671.3849 350244.7879 -11.5365 -11.6820 PRESSURE: 45229500 -455.889 -212.129 -252.488 -212.129 36.3756 220.945 -252.488 220.945 -389.466 GPRESSURE: 45229500 -367.273 -185.818 -236.05 -325.297 99.0872 125.898 -196.891 67.2791 -475.497 PRESSAVG: 45229500 -16.3945 -11.841 26.3298 -11.841 66.4499 45.356 26.3298 45.356 -0.520054 GPRESSAVG: 45229500 -15.3704 -11.7873 27.7855 -12.1714 68.0134 47.3691 24.7917 45.1434 -3.5673 TIMING: 45229500 CPU: 60682.6, 0.00923804/step Wall: 60682.6, 0.00923804/step, 12.2417 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45229500 1952.5647 10470.6536 6940.3971 98.8820 -81535.2077 598.8716 0.0000 0.0000 24410.9945 -37062.8441 310.2181 -61473.8386 -36878.2546 310.6656 -269.6598 -247.8944 350565.8486 16.5118 16.3585 LDB: ============= START OF LOAD BALANCING ============== 60686.9 LDB: ============== END OF LOAD BALANCING =============== 60686.9 LDB: =============== DONE WITH MIGRATION ================ 60686.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60687.3 LDB: Largest compute 3083 load 0.043479 is 13.3% of average load 0.327948 LDB: Average compute 0.011174 is 3.4% of average load 0.327948 LDB: TIME 60687.3 LOAD: AVG 0.327948 MAX 0.359435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60687.3 LOAD: AVG 0.327948 MAX 0.359435 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60687.3 LOAD: AVG 0.327948 MAX 0.345619 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60687.3 LDB: =============== DONE WITH MIGRATION ================ 60687.3 Info: useSync: 1 useProxySync: 0 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 -577.511 39.7808 111.055 39.7808 -715.668 -331.967 111.055 -331.967 -610.141 GPRESSURE: 45230000 -435.054 25.2211 142.88 45.9004 -814.728 -213.76 -11.0123 -237.941 -585.413 PRESSAVG: 45230000 24.7813 31.4854 33.0607 31.4854 27.6701 -17.3167 33.0607 -17.3167 9.1734 GPRESSAVG: 45230000 23.758 31.1546 31.2882 31.9934 26.8788 -17.9973 33.7307 -15.1461 9.2868 TIMING: 45230000 CPU: 60687.3, 0.00932105/step Wall: 60687.3, 0.00932105/step, 12.3504 hours remaining, 3914.191406 MB of memory 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 1942.4496 10468.8086 6843.7236 87.4781 -81140.8199 341.7123 0.0000 0.0000 24309.7590 -37146.8887 308.9316 -61456.6477 -36969.4689 310.8261 -634.4400 -611.7318 349546.7998 20.5416 19.9745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45230000 PRESSURE: 45230500 -323.1 -115.006 198.222 -115.006 323.793 344.386 198.222 344.386 -50.5029 GPRESSURE: 45230500 -509.389 -225.213 184.429 101.561 396.266 326.042 203.655 348.774 61.0295 PRESSAVG: 45230500 -12.5904 1.99706 11.4348 1.99706 18.5516 -26.8212 11.4348 -26.8212 9.37584 GPRESSAVG: 45230500 -13.8121 3.2174 11.2213 0.747967 18.8413 -26.6581 11.8054 -28.4027 8.0239 TIMING: 45230500 CPU: 60691.9, 0.00927091/step Wall: 60691.9, 0.00927091/step, 12.2827 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45230500 1941.2572 10581.0269 6838.7108 92.5174 -81521.2511 535.9785 0.0000 0.0000 24295.9456 -37235.8149 308.7560 -61531.7605 -37054.5555 309.5573 -16.6032 -17.3648 350055.2231 5.1123 4.3510 PRESSURE: 45231000 8.3098 -55.0405 -58.0068 -55.0405 -475.523 -79.2712 -58.0068 -79.2712 -994.385 GPRESSURE: 45231000 40.9085 -75.5363 -30.0214 -188.665 -491.943 -103.299 -16.4416 -175.843 -953.264 PRESSAVG: 45231000 41.3537 65.951 12.5183 65.951 17.7585 47.6153 12.5183 47.6152 8.80198 GPRESSAVG: 45231000 40.2234 68.2227 14.049 66.5598 19.2732 48.8563 12.2241 48.9049 9.29927 TIMING: 45231000 CPU: 60696.5, 0.00922566/step Wall: 60696.5, 0.00922566/step, 12.2214 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45231000 1944.5170 10379.8637 6843.3916 107.3592 -81463.4408 457.5470 0.0000 0.0000 24357.4442 -37373.3181 309.5376 -61730.7623 -37187.1544 309.0165 -487.1997 -468.0996 348853.7807 22.6381 22.9320 LDB: ============= START OF LOAD BALANCING ============== 60701.8 LDB: ============== END OF LOAD BALANCING =============== 60701.8 LDB: =============== DONE WITH MIGRATION ================ 60701.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60702.2 LDB: Largest compute 3084 load 0.045126 is 13.7% of average load 0.329182 LDB: Average compute 0.011223 is 3.4% of average load 0.329182 LDB: TIME 60702.2 LOAD: AVG 0.329182 MAX 0.356311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60702.2 LOAD: AVG 0.329182 MAX 0.356311 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60702.2 LOAD: AVG 0.329182 MAX 0.346952 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60702.2 LDB: =============== DONE WITH MIGRATION ================ 60702.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45231500 229.426 -322.952 -210.905 -322.952 229.277 194.026 -210.905 194.026 24.5942 GPRESSURE: 45231500 311.786 -85.2111 -104.968 -189.905 196.114 158.42 -58.294 162.269 60.9985 PRESSAVG: 45231500 43.3504 41.9143 49.9093 41.9143 7.33361 23.6587 49.9093 23.6587 -17.2169 GPRESSAVG: 45231500 43.0522 42.078 50.6137 42.3737 7.6315 21.9461 51.7401 23.0409 -17.5678 TIMING: 45231500 CPU: 60701.2, 0.00926882/step Wall: 60701.2, 0.00926881/step, 12.2773 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45231500 1920.3340 10255.8402 6887.3497 98.5966 -81762.0476 977.4854 0.0000 0.0000 24341.4871 -37280.9547 309.3348 -61622.4418 -37108.7105 309.1777 161.0991 189.6329 350700.4228 11.1557 11.0386 PRESSURE: 45232000 498.312 566.931 -330.295 566.931 -164.092 368.775 -330.295 368.775 130.476 GPRESSURE: 45232000 520.643 623.05 -287.202 444.579 -203.223 311.861 -311.86 198.092 185.412 PRESSAVG: 45232000 27.7152 -30.7112 28.9801 -30.7112 -39.4596 -16.7495 28.9801 -16.7495 -11.383 GPRESSAVG: 45232000 27.1306 -31.7382 28.758 -28.9213 -38.2434 -15.7238 29.6248 -15.7273 -11.1055 TIMING: 45232000 CPU: 60705.8, 0.00920922/step Wall: 60705.8, 0.00920922/step, 12.1971 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45232000 1918.4554 10449.7273 6873.5892 91.3121 -81750.2605 723.1772 0.0000 0.0000 24508.3264 -37185.6730 311.4550 -61693.9994 -37011.1130 309.9570 154.8988 167.6105 349947.0301 -7.7091 -7.4061 PRESSURE: 45232500 273.238 244.197 -75.7781 244.197 -575.22 98.3328 -75.7781 98.3328 -485.039 GPRESSURE: 45232500 349.886 282.071 20.4806 200.371 -524.03 187.858 -58.9244 -66.9111 -560.002 PRESSAVG: 45232500 83.9573 6.62078 15.8595 6.62078 -23.7648 26.3376 15.8595 26.3376 -5.85042 GPRESSAVG: 45232500 82.0311 7.02669 17.7376 3.71785 -23.3153 24.8738 18.3851 26.2031 -5.37807 TIMING: 45232500 CPU: 60710.4, 0.00924227/step Wall: 60710.4, 0.00924227/step, 12.2396 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45232500 1893.1360 10476.5904 6896.5595 89.4927 -81248.1245 432.9543 0.0000 0.0000 24134.8952 -37324.4964 306.7094 -61459.3916 -37160.3458 309.3134 -262.3402 -244.7152 349532.5834 18.1140 17.7792 LDB: ============= START OF LOAD BALANCING ============== 60716.6 LDB: ============== END OF LOAD BALANCING =============== 60716.6 LDB: =============== DONE WITH MIGRATION ================ 60716.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60716.9 LDB: Largest compute 454 load 0.043538 is 13.2% of average load 0.329346 LDB: Average compute 0.011263 is 3.4% of average load 0.329346 LDB: TIME 60716.9 LOAD: AVG 0.329346 MAX 0.353862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60716.9 LOAD: AVG 0.329346 MAX 0.353862 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60716.9 LOAD: AVG 0.329346 MAX 0.347131 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60716.9 LDB: =============== DONE WITH MIGRATION ================ 60716.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45233000 -108.416 -113.447 279.459 -113.447 176.019 -429.929 279.459 -429.929 165.71 GPRESSURE: 45233000 -166.527 -126.877 426.383 -69.8165 257.95 -420.512 233.373 -304.671 129.484 PRESSAVG: 45233000 52.6682 -15.0696 5.12061 -15.0696 -2.09896 29.3192 5.12061 29.3192 9.24865 GPRESSAVG: 45233000 52.7675 -13.8621 3.7291 -14.6601 -4.17516 29.2046 4.4077 30.5344 8.21978 TIMING: 45233000 CPU: 60715, 0.00926359/step Wall: 60715, 0.00926359/step, 12.2665 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45233000 1886.6740 10479.1220 6919.0804 78.4719 -81742.5630 710.5872 0.0000 0.0000 24360.8503 -37307.7772 309.5809 -61668.6275 -37133.3732 309.9084 77.7709 73.6354 347581.6788 19.9393 18.9374 PRESSURE: 45233500 152.174 -194.201 -132.141 -194.201 -88.8924 -23.5951 -132.141 -23.5951 -379.983 GPRESSURE: 45233500 165.289 -98.3656 -160.488 -205.874 -162.048 -38.7102 39.125 134.713 -326.29 PRESSAVG: 45233500 29.6568 -60.6106 -23.661 -60.6106 -11.5461 14.1755 -23.661 14.1755 13.7281 GPRESSAVG: 45233500 28.6397 -60.1565 -24.0725 -61.1876 -11.1069 12.8458 -22.4898 15.6273 15.2719 TIMING: 45233500 CPU: 60719.7, 0.00931426/step Wall: 60719.7, 0.00931426/step, 12.3323 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45233500 1893.1118 10229.8996 6801.0622 95.7608 -81585.1575 594.5269 0.0000 0.0000 24274.7419 -37696.0542 308.4866 -61970.7962 -37514.0097 307.3200 -105.5672 -107.6829 349183.5692 10.6129 10.9349 PRESSURE: 45234000 -161.716 -17.0312 -340.922 -17.0312 -129.544 -118.335 -340.922 -118.335 882.897 GPRESSURE: 45234000 -231.616 25.359 -430.641 112.752 -102.074 117.23 -341.041 -202.043 869.495 PRESSAVG: 45234000 53.2342 0.501669 -43.2932 0.501669 -72.7157 2.03148 -43.2932 2.03148 -24.3629 GPRESSAVG: 45234000 52.6688 0.0812345 -42.6072 -0.680295 -72.926 1.99982 -42.9962 0.328862 -24.347 TIMING: 45234000 CPU: 60724.3, 0.00929008/step Wall: 60724.3, 0.00929008/step, 12.299 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45234000 1886.1548 10367.8547 6859.7320 86.7929 -81491.2870 687.9676 0.0000 0.0000 24207.0998 -37395.6851 307.6270 -61602.7849 -37227.7281 307.8467 197.2125 178.6014 350238.3237 -14.6148 -14.8681 PRESSURE: 45234500 -139.13 256.646 -11.891 256.646 12.5608 238.782 -11.891 238.782 479.256 GPRESSURE: 45234500 -158.965 130.781 54.9074 171.959 5.69971 200.588 70.3547 326.047 549.232 PRESSAVG: 45234500 -14.3696 -14.8115 -32.2822 -14.8115 -3.23644 42.2891 -32.2822 42.2891 38.2442 GPRESSAVG: 45234500 -15.5594 -15.4299 -33.0876 -16.5881 -3.35487 40.3703 -30.5482 42.641 38.7315 TIMING: 45234500 CPU: 60729, 0.00931485/step Wall: 60729, 0.00931486/step, 12.3305 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45234500 1917.6453 10381.7038 6843.5695 96.6725 -81379.0139 669.2926 0.0000 0.0000 24319.4867 -37150.6434 309.0552 -61470.1301 -36973.4529 309.9872 117.5622 131.9887 350861.4688 6.8794 6.6057 LDB: ============= START OF LOAD BALANCING ============== 60731.5 LDB: ============== END OF LOAD BALANCING =============== 60731.5 LDB: =============== DONE WITH MIGRATION ================ 60731.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60731.8 LDB: Largest compute 1184 load 0.042227 is 12.8% of average load 0.329813 LDB: Average compute 0.011199 is 3.4% of average load 0.329813 LDB: TIME 60731.8 LOAD: AVG 0.329813 MAX 0.354383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60731.8 LOAD: AVG 0.329813 MAX 0.354383 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60731.8 LOAD: AVG 0.329813 MAX 0.347491 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60731.8 LDB: =============== DONE WITH MIGRATION ================ 60731.8 Info: useSync: 1 useProxySync: 0 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 -187.364 -25.1872 470.037 -25.1872 49.8199 125.163 470.037 125.163 73.3866 GPRESSURE: 45235000 -113.825 68.4333 416.995 127.115 42.3355 278.906 366.212 43.8196 36.303 PRESSAVG: 45235000 -15.9025 22.925 -13.9224 22.925 15.8748 -13.6489 -13.9224 -13.6489 -2.70164 GPRESSAVG: 45235000 -16.0133 22.2173 -14.4008 22.8198 16.5847 -12.8638 -13.8584 -10.8618 -3.21084 TIMING: 45235000 CPU: 60733.6, 0.00930787/step Wall: 60733.6, 0.00930787/step, 12.32 hours remaining, 3914.191406 MB of memory 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 1910.4383 10416.4325 6839.8251 87.9146 -81245.3183 558.4669 0.0000 0.0000 24504.9441 -36927.2967 311.4120 -61432.2408 -36751.5520 310.3967 -21.3857 -11.7288 350667.3264 -0.9098 -0.8798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45235000 PRESSURE: 45235500 390.932 52.4829 199.568 52.4829 -387.684 247.624 199.568 247.624 325.534 GPRESSURE: 45235500 318.157 240.555 49.718 91.8778 -274.469 205.84 166.306 317.965 338.885 PRESSAVG: 45235500 -28.0219 48.7601 -20.1359 48.7601 32.6286 -7.72239 -20.1359 -7.72239 5.15086 GPRESSAVG: 45235500 -30.3193 51.5787 -20.9859 45.3618 33.94 -8.1704 -21.4433 -8.7052 6.75563 TIMING: 45235500 CPU: 60738.3, 0.0093428/step Wall: 60738.3, 0.0093428/step, 12.3649 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45235500 1863.5201 10495.0908 6888.0132 79.6448 -81185.9817 520.0627 0.0000 0.0000 24635.8049 -36703.8452 313.0750 -61339.6502 -36527.5817 311.2865 109.5940 127.5246 351077.6078 3.2525 3.4588 PRESSURE: 45236000 -375.129 34.5451 -251.327 34.5451 521.836 -313.383 -251.327 -313.383 -159.165 GPRESSURE: 45236000 -192.616 -9.09283 -170.938 144.224 380.676 -222.005 -71.1404 -210.364 -76.9756 PRESSAVG: 45236000 -67.3667 33.0888 -10.2922 33.0888 26.4071 -18.2795 -10.2922 -18.2795 -11.6513 GPRESSAVG: 45236000 -66.3952 31.8663 -10.1798 33.5286 25.0543 -18.1625 -7.89674 -18.1809 -10.6746 TIMING: 45236000 CPU: 60743, 0.00930704/step Wall: 60743, 0.00930704/step, 12.3163 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45236000 1913.3211 10422.2002 6797.4527 95.5982 -81287.6504 561.2418 0.0000 0.0000 24390.0504 -37107.7859 309.9519 -61497.8364 -36932.6361 310.4400 -4.1526 37.0283 350358.2326 -17.5370 -17.3385 LDB: ============= START OF LOAD BALANCING ============== 60746.4 LDB: ============== END OF LOAD BALANCING =============== 60746.4 LDB: =============== DONE WITH MIGRATION ================ 60746.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60746.7 LDB: Largest compute 454 load 0.044004 is 13.4% of average load 0.329149 LDB: Average compute 0.011231 is 3.4% of average load 0.329149 LDB: TIME 60746.7 LOAD: AVG 0.329149 MAX 0.357458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60746.8 LOAD: AVG 0.329149 MAX 0.357458 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60746.8 LOAD: AVG 0.329149 MAX 0.346381 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60746.8 LDB: =============== DONE WITH MIGRATION ================ 60746.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45236500 361.889 -97.4334 220.487 -97.4334 370.624 243.136 220.487 243.136 466.593 GPRESSURE: 45236500 404.35 -64.1137 304.572 -45.0264 408.259 241.102 253.988 565.944 451.328 PRESSAVG: 45236500 -27.2827 29.3627 -3.62738 29.3627 55.2349 37.361 -3.62738 37.361 -24.6713 GPRESSAVG: 45236500 -29.6607 28.2231 -2.36373 30.1649 55.9265 35.4136 -6.33229 39.1307 -25.6186 TIMING: 45236500 CPU: 60747.6, 0.00930664/step Wall: 60747.6, 0.00930664/step, 12.3145 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45236500 1830.7372 10400.6713 6831.4865 90.4199 -81775.9407 861.8093 0.0000 0.0000 24118.5198 -37642.2966 306.5013 -61760.8164 -37466.4775 308.9562 399.7018 421.3124 348602.9446 1.0936 0.2157 PRESSURE: 45237000 602.593 95.2161 -380.195 95.2161 -2.05303 322.738 -380.195 322.738 21.0125 GPRESSURE: 45237000 607.025 165.923 -419.37 244.086 71.6162 245.986 -339.469 494.278 -41.335 PRESSAVG: 45237000 -94.9555 32.9809 9.94679 32.9809 60.3973 18.9773 9.94679 18.9773 23.6613 GPRESSAVG: 45237000 -94.0568 32.1004 9.15818 34.6964 61.7718 21.2556 11.7927 17.6623 23.75 TIMING: 45237000 CPU: 60752.3, 0.00929947/step Wall: 60752.3, 0.00929947/step, 12.3037 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45237000 1902.3009 10446.7523 6871.9949 84.3402 -81232.7030 501.1074 0.0000 0.0000 24177.1531 -37249.0542 307.2464 -61426.2073 -37076.3371 308.0431 207.1840 212.4352 349512.9564 -3.6323 -2.8450 PRESSURE: 45237500 586.905 -176.854 -105.169 -176.854 89.7147 88.0592 -105.169 88.0592 -9.67004 GPRESSURE: 45237500 499.305 -384.461 -95.8285 -492.112 116.421 188.247 -143.364 111.277 92.1659 PRESSAVG: 45237500 4.15107 7.88378 -17.9726 7.88378 -21.8076 22.0119 -17.9726 22.0119 27.2967 GPRESSAVG: 45237500 3.70986 8.54332 -17.5911 7.44462 -23.511 21.6203 -17.9524 22.522 28.1714 TIMING: 45237500 CPU: 60756.9, 0.00926127/step Wall: 60756.9, 0.00926126/step, 12.2519 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45237500 1899.5986 10385.5029 6813.7907 87.7211 -81490.5413 503.1543 0.0000 0.0000 24564.0874 -37236.6862 312.1636 -61800.7737 -37056.7380 310.1326 222.3167 235.9639 349696.0770 3.2134 2.7901 LDB: ============= START OF LOAD BALANCING ============== 60761.2 LDB: ============== END OF LOAD BALANCING =============== 60761.2 LDB: =============== DONE WITH MIGRATION ================ 60761.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60761.6 LDB: Largest compute 458 load 0.045204 is 13.8% of average load 0.328582 LDB: Average compute 0.011235 is 3.4% of average load 0.328582 LDB: TIME 60761.6 LOAD: AVG 0.328582 MAX 0.355394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60761.6 LOAD: AVG 0.328582 MAX 0.355394 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60761.6 LOAD: AVG 0.328582 MAX 0.34633 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60761.6 LDB: =============== DONE WITH MIGRATION ================ 60761.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45238000 -216.061 119.729 205.563 119.729 -506.395 -80.2689 205.563 -80.2689 254.101 GPRESSURE: 45238000 -137.253 203.554 207.772 37.8817 -486.754 -40.2639 296.607 -103.213 170.414 PRESSAVG: 45238000 69.0116 16.9618 -11.3111 16.9618 -33.9589 -52.7486 -11.3111 -52.7486 -15.8598 GPRESSAVG: 45238000 69.0596 17.0902 -12.0891 18.3212 -33.5609 -51.5816 -9.32087 -54.029 -16.6992 TIMING: 45238000 CPU: 60761.5, 0.00927792/step Wall: 60761.5, 0.00927792/step, 12.2726 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45238000 1895.3322 10525.3998 6843.9806 102.6498 -81514.8867 678.5949 0.0000 0.0000 24378.2698 -37090.6597 309.8022 -61468.9294 -36914.2761 310.8244 -156.1185 -151.1978 350599.0809 6.3976 6.2665 PRESSURE: 45238500 522.591 -60.0174 14.7705 -60.0174 382.609 183.115 14.7705 183.115 880.521 GPRESSURE: 45238500 360.612 -153.327 -17.1232 -108.239 535.767 148.885 28.074 311.833 885.609 PRESSAVG: 45238500 -5.45472 19.9535 27.1027 19.9535 20.8388 -37.9433 27.1027 -37.9433 22.2039 GPRESSAVG: 45238500 -5.70907 19.3433 27.7068 20.4175 23.0421 -38.9942 24.4112 -37.6272 22.6959 TIMING: 45238500 CPU: 60766.2, 0.00927682/step Wall: 60766.2, 0.00927682/step, 12.2699 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45238500 1860.5772 10498.5686 6853.9085 84.6701 -81367.1365 552.9506 0.0000 0.0000 24371.2149 -37145.2465 309.7126 -61516.4614 -36960.6430 309.8143 595.2405 593.9960 348823.0272 12.5293 13.3430 PRESSURE: 45239000 316.867 188.178 89.5845 188.178 172.907 -183.663 89.5845 -183.663 -198.394 GPRESSURE: 45239000 251.518 297.277 37.6638 96.2741 172.097 -145.451 165.948 -137.752 -66.3164 PRESSAVG: 45239000 -7.97824 24.3771 60.2313 24.3771 -36.8688 19.2573 60.2313 19.2573 -8.82784 GPRESSAVG: 45239000 -7.52473 24.5757 59.2072 25.1096 -35.565 20.1479 61.7746 20.2873 -8.54938 TIMING: 45239000 CPU: 60770.8, 0.00918882/step Wall: 60770.8, 0.00918882/step, 12.1522 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45239000 1876.8752 10457.2809 6927.8192 113.3698 -81585.1244 637.9768 0.0000 0.0000 24276.6164 -37295.1862 308.5104 -61571.8026 -37115.7680 310.4389 97.1265 119.0997 351085.9551 -17.8916 -17.2130 LDB: ============= START OF LOAD BALANCING ============== 60776 LDB: ============== END OF LOAD BALANCING =============== 60776 LDB: =============== DONE WITH MIGRATION ================ 60776 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60776.4 LDB: Largest compute 3084 load 0.041469 is 12.6% of average load 0.329260 LDB: Average compute 0.011223 is 3.4% of average load 0.329260 LDB: TIME 60776.4 LOAD: AVG 0.32926 MAX 0.354292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60776.4 LOAD: AVG 0.32926 MAX 0.354292 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60776.4 LOAD: AVG 0.32926 MAX 0.347155 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60776.4 LDB: =============== DONE WITH MIGRATION ================ 60776.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45239500 290.618 -131.193 345.028 -131.193 102.252 194.499 345.028 194.499 292.744 GPRESSURE: 45239500 313.454 -286.482 326.619 -62.5378 104.697 184.133 283.408 106.007 366.676 PRESSAVG: 45239500 -36.3804 2.86476 -15.1873 2.86476 63.8596 33.7256 -15.1873 33.7256 5.90979 GPRESSAVG: 45239500 -38.5103 1.40138 -13.2388 5.09586 64.4056 33.2616 -16.4778 32.6947 7.34942 TIMING: 45239500 CPU: 60775.4, 0.00923797/step Wall: 60775.4, 0.00923797/step, 12.2159 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45239500 1868.7192 10502.7307 6858.2943 92.7293 -81549.4707 577.9962 0.0000 0.0000 24520.5717 -37128.4292 311.6106 -61649.0009 -36943.5513 310.1882 228.5381 261.6093 350486.7324 11.1297 11.0816 PRESSURE: 45240000 -255.756 182.207 69.9565 182.207 133.164 90.5884 69.9565 90.5884 -14.1104 GPRESSURE: 45240000 -289.933 148.548 129.853 26.8396 91.272 -27.1563 41.9015 177.121 103.152 PRESSAVG: 45240000 -68.5848 24.8903 11.4199 24.8903 -21.2664 -8.16395 11.4199 -8.16395 -18.9128 GPRESSAVG: 45240000 -67.872 24.7163 10.919 24.6528 -21.1973 -9.63004 12.7224 -10.4934 -21.8175 TIMING: 45240000 CPU: 60780, 0.00925046/step Wall: 60780, 0.00925046/step, 12.2312 hours remaining, 3914.191406 MB of memory 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 1954.7348 10426.2339 6844.9499 100.5363 -81676.4895 750.3959 0.0000 0.0000 24473.0286 -37126.6099 311.0064 -61599.6385 -36953.7849 310.1107 -45.5673 -31.8362 351152.7645 -36.2547 -36.9623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45240000 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: 45240500 -114.434 45.1282 -314.978 45.1282 144.498 -9.98702 -314.978 -9.98702 383.856 GPRESSURE: 45240500 -23.0561 105.973 -411.646 -122.163 231.612 -20.8818 -259.443 -165.788 222.913 PRESSAVG: 45240500 4.10709 -26.7493 -6.11131 -26.7493 13.5507 -26.2277 -6.11131 -26.2277 -2.13347 GPRESSAVG: 45240500 3.01419 -28.4455 -4.17095 -23.5198 13.932 -26.7187 -6.71224 -25.3993 -0.99073 TIMING: 45240500 CPU: 60784.7, 0.00942758/step Wall: 60784.7, 0.00942758/step, 12.464 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45240500 1877.9009 10586.1015 6905.9145 88.7209 -81670.5813 739.9355 0.0000 0.0000 24546.0530 -36925.9550 311.9344 -61472.0080 -36737.4215 311.5154 137.9731 143.8227 349993.7337 5.1748 5.3185 LDB: ============= START OF LOAD BALANCING ============== 60790.9 LDB: ============== END OF LOAD BALANCING =============== 60790.9 LDB: =============== DONE WITH MIGRATION ================ 60790.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60791.3 LDB: Largest compute 3083 load 0.042853 is 13.0% of average load 0.328619 LDB: Average compute 0.011204 is 3.4% of average load 0.328619 LDB: TIME 60791.3 LOAD: AVG 0.328619 MAX 0.352295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60791.3 LOAD: AVG 0.328619 MAX 0.352295 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60791.3 LOAD: AVG 0.328619 MAX 0.346487 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60791.3 LDB: =============== DONE WITH MIGRATION ================ 60791.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45241000 -546.516 132.405 -52.184 132.405 74.4114 34.9465 -52.184 34.9465 -151.391 GPRESSURE: 45241000 -531.634 108.746 -172.799 83.9192 96.6939 61.8458 101.038 -13.6128 -95.8809 PRESSAVG: 45241000 0.017124 48.5277 8.75997 48.5277 0.95867 17.8668 8.75997 17.8668 7.70579 GPRESSAVG: 45241000 0.67972 49.6659 8.66257 47.4707 0.0865669 18.3444 8.56864 16.8957 7.68358 TIMING: 45241000 CPU: 60789.4, 0.00927326/step Wall: 60789.4, 0.00927326/step, 12.2587 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45241000 1953.0797 10537.1656 6910.2225 97.1594 -81433.8073 631.8549 0.0000 0.0000 24308.3066 -36996.0185 308.9131 -61304.3251 -36827.5177 310.9930 -207.8320 -176.9403 351519.9568 2.8939 2.8166 PRESSURE: 45241500 592.938 220.776 -183.707 220.776 281.244 -132.46 -183.707 -132.46 -95.4245 GPRESSURE: 45241500 645.35 318.623 -69.3732 369.444 269.16 -219.675 -344.111 7.82076 -48.7177 PRESSAVG: 45241500 -3.85364 5.95271 -2.65921 5.95271 -15.0321 10.164 -2.65921 10.164 -32.7559 GPRESSAVG: 45241500 -4.15302 5.47852 -3.86875 7.50394 -15.4713 10.4844 -2.22864 10.8882 -30.9154 TIMING: 45241500 CPU: 60794, 0.00925229/step Wall: 60794, 0.00925229/step, 12.2297 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45241500 1919.6846 10323.1795 6864.1305 97.6824 -81636.7122 753.4999 0.0000 0.0000 24211.4005 -37467.1348 307.6816 -61678.5353 -37290.5877 309.4083 259.5857 288.5974 349648.1042 -17.2139 -16.8466 PRESSURE: 45242000 -158.802 -149.368 334.625 -149.368 -427.53 -135.512 334.625 -135.512 140.943 GPRESSURE: 45242000 -221.958 -97.3707 428.316 -159.13 -227.375 31.9898 405.392 -233.859 63.0673 PRESSAVG: 45242000 41.3258 73.0745 -8.28617 73.0745 -49.0819 -44.5573 -8.28617 -44.5573 -9.33422 GPRESSAVG: 45242000 41.2531 74.4035 -7.34413 73.7079 -49.6233 -45.4284 -9.69752 -42.8231 -8.99884 TIMING: 45242000 CPU: 60798.6, 0.00919919/step Wall: 60798.6, 0.00919919/step, 12.1583 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45242000 1858.6290 10420.5222 6814.2489 95.8650 -81623.6209 659.3312 0.0000 0.0000 24292.4412 -37482.5834 308.7115 -61775.0246 -37310.1487 308.2872 -148.4630 -128.7553 350057.3850 -5.6968 -5.7897 PRESSURE: 45242500 -281.887 85.9929 -55.6018 85.9929 -552.746 -264.48 -55.6018 -264.48 -764.602 GPRESSURE: 45242500 -260.582 72.9982 45.0207 184.844 -524.026 -316.374 121.156 -218.929 -729.414 PRESSAVG: 45242500 -29.0241 49.9189 -2.77945 49.9189 -23.251 21.3872 -2.77945 21.3872 -25.4493 GPRESSAVG: 45242500 -29.9104 50.2173 -1.13726 49.6931 -22.3279 22.9141 -3.01913 23.7109 -25.9564 TIMING: 45242500 CPU: 60803.2, 0.009297/step Wall: 60803.2, 0.009297/step, 12.2862 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45242500 1883.4611 10449.8544 6869.3231 92.6444 -81194.5251 406.0584 0.0000 0.0000 24177.8075 -37315.3761 307.2547 -61493.1836 -37153.0630 308.2859 -533.0785 -504.6738 352196.4727 -25.9081 -26.0649 LDB: ============= START OF LOAD BALANCING ============== 60805.7 LDB: ============== END OF LOAD BALANCING =============== 60805.7 LDB: =============== DONE WITH MIGRATION ================ 60805.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60806.1 LDB: Largest compute 3083 load 0.041999 is 12.8% of average load 0.329261 LDB: Average compute 0.011198 is 3.4% of average load 0.329261 LDB: TIME 60806.1 LOAD: AVG 0.329261 MAX 0.356283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60806.1 LOAD: AVG 0.329261 MAX 0.356283 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60806.1 LOAD: AVG 0.329261 MAX 0.347064 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60806.1 LDB: =============== DONE WITH MIGRATION ================ 60806.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45243000 -342.376 161.136 -210.95 161.136 253.912 -80.3235 -210.95 -80.3235 -392.044 GPRESSURE: 45243000 -240.194 188.678 -88.3115 240.596 268.111 -120.565 -242.041 32.7278 -481.32 PRESSAVG: 45243000 -21.6543 17.0965 -31.4425 17.0965 16.8624 38.3692 -31.4425 38.3692 -28.8619 GPRESSAVG: 45243000 -19.8036 14.9429 -32.8155 17.1857 16.5341 40.3013 -32.7538 38.1035 -30.7823 TIMING: 45243000 CPU: 60807.9, 0.00926161/step Wall: 60807.9, 0.00926161/step, 12.2382 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45243000 1883.5403 10243.8099 6852.1873 92.3159 -81499.1912 862.1208 0.0000 0.0000 24358.8734 -37206.3437 309.5557 -61565.2171 -37028.7692 309.1056 -160.1691 -151.1341 351304.1334 -11.2179 -11.3506 PRESSURE: 45243500 390.01 50.9298 -174.765 50.9298 -51.9609 -0.547562 -174.765 -0.547562 -70.0462 GPRESSURE: 45243500 375.759 119.845 -42.1372 -108.395 -113.323 157.328 -122.264 70.8704 97.773 PRESSAVG: 45243500 -47.4682 41.816 -45.0062 41.816 13.9083 97.4185 -45.0062 97.4185 23.6129 GPRESSAVG: 45243500 -48.1858 41.9153 -46.6831 42.1586 12.8881 96.4286 -42.0648 98.3116 24.2897 TIMING: 45243500 CPU: 60812.5, 0.00921347/step Wall: 60812.5, 0.00921347/step, 12.1733 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45243500 1852.7916 10370.0795 6891.6050 82.8575 -81358.6093 560.8707 0.0000 0.0000 24688.4866 -36911.9183 313.7445 -61600.4049 -36731.0370 309.2523 89.3343 120.0695 350291.4658 -3.3157 -3.6694 PRESSURE: 45244000 -79.33 -344.119 -152.733 -344.119 93.8058 232.82 -152.733 232.82 122.493 GPRESSURE: 45244000 -96.1815 -311.112 -87.1725 -170.654 248.428 38.8652 -114.759 405.923 59.5463 PRESSAVG: 45244000 -42.2262 8.11291 -66.1285 8.11291 28.6233 13.4413 -66.1285 13.4413 -4.51636 GPRESSAVG: 45244000 -42.9558 8.91945 -66.9538 9.31857 26.2464 12.6382 -70.3607 12.0499 -3.94726 TIMING: 45244000 CPU: 60817.1, 0.00919059/step Wall: 60817.1, 0.00919059/step, 12.1418 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45244000 1957.3989 10361.4870 6837.2621 90.3977 -81453.6250 640.0515 0.0000 0.0000 24425.3324 -37141.6955 310.4003 -61567.0279 -36955.6289 310.3268 45.6563 70.5976 351340.9235 -6.0398 -6.8856 LDB: ============= START OF LOAD BALANCING ============== 60820.5 LDB: ============== END OF LOAD BALANCING =============== 60820.5 LDB: =============== DONE WITH MIGRATION ================ 60820.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60820.8 LDB: Largest compute 3083 load 0.041496 is 12.6% of average load 0.328247 LDB: Average compute 0.011186 is 3.4% of average load 0.328247 LDB: TIME 60820.8 LOAD: AVG 0.328247 MAX 0.353768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60820.8 LOAD: AVG 0.328247 MAX 0.353768 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60820.8 LOAD: AVG 0.328247 MAX 0.34548 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60820.8 LDB: =============== DONE WITH MIGRATION ================ 60820.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45244500 -78.6525 -103.51 -278.44 -103.51 161.525 353.627 -278.44 353.627 432.57 GPRESSURE: 45244500 25.5805 -29.0108 -147.04 -178.812 169.645 431.253 -277.634 138.699 395.236 PRESSAVG: 45244500 -12.8179 -39.2075 -35.1067 -39.2075 24.5234 18.4121 -35.1067 18.4121 -13.6783 GPRESSAVG: 45244500 -14.1405 -41.2941 -34.2893 -41.0231 23.5821 17.5644 -35.3302 17.5116 -14.4911 TIMING: 45244500 CPU: 60821.7, 0.00924488/step Wall: 60821.7, 0.00924488/step, 12.2122 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45244500 1904.0129 10604.9381 6868.2734 90.5019 -81362.3695 645.4785 0.0000 0.0000 24476.0370 -36773.1277 311.0447 -61249.1646 -36604.6051 311.2742 171.8140 196.8204 349901.7348 -0.6576 -1.6832 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 -526.787 236.803 -368.438 236.803 -296.953 -124.318 -368.438 -124.318 -308.373 GPRESSURE: 45245000 -474.148 45.3793 -238.414 196.53 -207.449 -125.415 -454.734 -225.317 -378.62 PRESSAVG: 45245000 -11.8606 5.8973 -67.2174 5.8973 -8.58516 60.9826 -67.2174 60.9826 30.7035 GPRESSAVG: 45245000 -12.3761 6.6636 -66.6711 6.76301 -8.35412 61.4349 -68.116 61.1191 31.2889 TIMING: 45245000 CPU: 60826.3, 0.0092436/step Wall: 60826.3, 0.0092436/step, 12.2093 hours remaining, 3914.191406 MB of memory 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 1922.2619 10439.6538 6872.1033 75.2740 -81365.9386 497.6012 0.0000 0.0000 24321.5109 -37237.5335 309.0809 -61559.0444 -37060.6073 310.7132 -377.3714 -353.4056 350166.8031 3.4192 3.5196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45245000 PRESSURE: 45245500 48.4629 -613.31 339.451 -613.31 425.358 376.425 339.451 376.425 386.886 GPRESSURE: 45245500 321.116 -599.13 370.976 -342.405 277.657 332.753 169.813 325.481 355.401 PRESSAVG: 45245500 -30.0023 -52.4634 17.9707 -52.4634 49.768 12.0848 17.9707 12.0848 0.625034 GPRESSAVG: 45245500 -31.2709 -52.4898 20.0143 -52.3879 49.3914 12.3694 16.4584 12.3428 0.936163 TIMING: 45245500 CPU: 60831, 0.00925964/step Wall: 60831, 0.00925964/step, 12.2292 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45245500 1918.1152 10365.9671 6834.0627 94.0284 -81404.7072 592.8140 0.0000 0.0000 24486.9877 -37112.7321 311.1838 -61599.7198 -36936.1418 309.7125 286.9021 318.0579 350798.9343 6.7969 6.3522 LDB: ============= START OF LOAD BALANCING ============== 60835.3 LDB: ============== END OF LOAD BALANCING =============== 60835.3 LDB: =============== DONE WITH MIGRATION ================ 60835.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60835.6 LDB: Largest compute 3020 load 0.042960 is 13.1% of average load 0.327704 LDB: Average compute 0.011215 is 3.4% of average load 0.327704 LDB: TIME 60835.6 LOAD: AVG 0.327704 MAX 0.35527 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60835.6 LOAD: AVG 0.327704 MAX 0.35527 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60835.6 LOAD: AVG 0.327704 MAX 0.344741 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60835.6 LDB: =============== DONE WITH MIGRATION ================ 60835.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45246000 233.841 126.299 47.9999 126.299 -28.4009 134.502 47.9999 134.502 -632.289 GPRESSURE: 45246000 187.104 164.541 -0.46425 65.898 -16.6101 77.5008 213.843 -11.5902 -580.525 PRESSAVG: 45246000 -10.6725 39.1693 -23.6514 39.1693 0.0942241 23.849 -23.6514 23.849 16.0679 GPRESSAVG: 45246000 -10.5975 40.5877 -24.8946 35.291 -1.43535 23.2478 -21.8262 26.8192 15.7393 TIMING: 45246000 CPU: 60835.6, 0.00926207/step Wall: 60835.6, 0.00926207/step, 12.2311 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45246000 1955.2747 10569.9419 6889.3135 72.8992 -81250.9232 480.3198 0.0000 0.0000 24581.6188 -36701.5553 312.3864 -61283.1741 -36511.5740 310.4891 -142.2829 -136.6770 349768.7932 1.8299 1.2355 PRESSURE: 45246500 -624.819 -24.2719 208.144 -24.2719 -76.0486 145.677 208.144 145.677 -466.125 GPRESSURE: 45246500 -678.01 -79.3547 159.789 -27.416 -105.923 197.599 78.8719 148.085 -352.494 PRESSAVG: 45246500 -18.0097 -23.9474 -1.31887 -23.9474 88.773 24.7195 -1.31887 24.7195 4.06981 GPRESSAVG: 45246500 -18.9533 -24.257 -1.13261 -22.5209 90.6625 23.2871 -3.29791 24.1649 3.88426 TIMING: 45246500 CPU: 60840.2, 0.00926862/step Wall: 60840.2, 0.00926862/step, 12.2384 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45246500 1964.2578 10531.3979 6947.3864 88.2278 -81486.1571 699.9499 0.0000 0.0000 24606.2598 -36648.6774 312.6996 -61254.9372 -36476.6063 311.9209 -388.9978 -378.8089 349738.8322 24.9444 25.1978 PRESSURE: 45247000 -630.959 22.797 -228.937 22.797 -386.091 44.5116 -228.937 44.5116 -349.704 GPRESSURE: 45247000 -545.798 -6.08846 -100.784 120.303 -434.157 58.8003 -337.596 138.539 -306.957 PRESSAVG: 45247000 -40.459 93.619 -6.35527 93.619 -4.26619 26.5 -6.35527 26.5 15.4284 GPRESSAVG: 45247000 -39.1805 92.8606 -6.16612 93.9815 -5.01045 27.6861 -5.33268 25.6888 15.3309 TIMING: 45247000 CPU: 60844.8, 0.00922711/step Wall: 60844.8, 0.00922711/step, 12.1823 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45247000 1870.8643 10502.3577 6937.7529 93.3965 -81315.2608 389.0232 0.0000 0.0000 24470.8926 -37050.9735 310.9793 -61521.8662 -36875.6455 311.3538 -455.5843 -428.9706 350020.9533 -9.7656 -9.6200 LDB: ============= START OF LOAD BALANCING ============== 60850.1 LDB: ============== END OF LOAD BALANCING =============== 60850.1 LDB: =============== DONE WITH MIGRATION ================ 60850.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60850.4 LDB: Largest compute 3083 load 0.046221 is 14.1% of average load 0.328816 LDB: Average compute 0.011236 is 3.4% of average load 0.328816 LDB: TIME 60850.4 LOAD: AVG 0.328816 MAX 0.359632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60850.4 LOAD: AVG 0.328816 MAX 0.359632 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60850.4 LOAD: AVG 0.328816 MAX 0.346634 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60850.4 LDB: =============== DONE WITH MIGRATION ================ 60850.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45247500 -297.217 -259.494 -414.783 -259.494 -203.098 489.31 -414.783 489.31 -187.784 GPRESSURE: 45247500 -276.611 -182.512 -511.447 -156.524 -79.804 568.203 -423.774 439.835 -276.486 PRESSAVG: 45247500 -44.1167 -19.3643 -20.6045 -19.3643 3.16675 54.3101 -20.6045 54.3101 11.9624 GPRESSAVG: 45247500 -41.8913 -20.0139 -21.8238 -18.7602 4.30896 55.1502 -19.2453 57.1872 9.94026 TIMING: 45247500 CPU: 60849.5, 0.0092657/step Wall: 60849.5, 0.0092657/step, 12.232 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45247500 1929.8870 10452.0220 6975.8285 83.9506 -81200.8996 439.2269 0.0000 0.0000 24278.6495 -37041.3351 308.5362 -61319.9845 -36859.2811 310.3755 -229.3663 -210.9667 349514.7170 -9.6625 -9.2140 PRESSURE: 45248000 -28.6215 349.769 125.756 349.769 -140.244 -134.212 125.756 -134.212 16.0945 GPRESSURE: 45248000 -96.4681 229.63 107.042 281.963 -102.124 18.5809 -50.516 -65.4984 -5.28627 PRESSAVG: 45248000 -66.664 6.26467 -5.66157 6.26467 11.3332 36.49 -5.66157 36.49 3.26138 GPRESSAVG: 45248000 -66.5013 8.6879 -7.41128 5.12684 10.7727 35.262 -5.94277 34.7731 3.35197 TIMING: 45248000 CPU: 60854.1, 0.009215/step Wall: 60854.1, 0.009215/step, 12.1638 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45248000 1877.9855 10460.0001 6862.4959 89.2344 -81504.8242 590.3594 0.0000 0.0000 24722.8614 -36901.8875 314.1813 -61624.7489 -36720.6182 310.6564 -50.9236 -67.9596 350479.1040 -17.3565 -17.4589 PRESSURE: 45248500 -242.702 -69.6756 318.73 -69.6756 -0.41904 158.13 318.73 158.13 69.825 GPRESSURE: 45248500 -116.362 -106.05 465.237 -146.073 -92.9344 2.78161 382.447 339.53 92.1533 PRESSAVG: 45248500 17.4841 5.88988 -26.3728 5.88988 -51.4857 36.5709 -26.3728 36.5709 -0.941648 GPRESSAVG: 45248500 18.2534 6.05254 -26.8181 5.52081 -51.4814 36.842 -25.0828 37.5411 -1.21177 TIMING: 45248500 CPU: 60858.7, 0.00925407/step Wall: 60858.7, 0.00925406/step, 12.2141 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45248500 1904.4870 10487.2311 6953.0555 95.9976 -81375.3278 519.5009 0.0000 0.0000 24319.6294 -37095.4263 309.0570 -61415.0557 -36918.6395 311.0205 -57.7653 -39.0476 349810.5134 -11.6478 -11.4799 LDB: ============= START OF LOAD BALANCING ============== 60864.9 LDB: ============== END OF LOAD BALANCING =============== 60864.9 LDB: =============== DONE WITH MIGRATION ================ 60864.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60865.2 LDB: Largest compute 3083 load 0.042737 is 13.0% of average load 0.328161 LDB: Average compute 0.011191 is 3.4% of average load 0.328161 LDB: TIME 60865.2 LOAD: AVG 0.328161 MAX 0.358643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60865.2 LOAD: AVG 0.328161 MAX 0.358643 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60865.2 LOAD: AVG 0.328161 MAX 0.345951 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60865.2 LDB: =============== DONE WITH MIGRATION ================ 60865.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45249000 24.9248 342.981 243.966 342.981 231.284 -468.789 243.966 -468.789 -620.891 GPRESSURE: 45249000 132.569 215.04 154.227 216.106 254.374 -345.751 176.8 -373.809 -703.756 PRESSAVG: 45249000 42.8906 -23.6348 55.079 -23.6348 11.0801 -22.3095 55.079 -22.3095 -24.526 GPRESSAVG: 45249000 41.1122 -24.7877 56.2602 -23.4024 10.8228 -23.0391 53.0748 -22.2766 -25.6893 TIMING: 45249000 CPU: 60863.3, 0.009272/step Wall: 60863.3, 0.00927201/step, 12.2365 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45249000 1895.1937 10489.6532 6932.1657 85.2444 -81255.5629 532.0200 0.0000 0.0000 24503.2515 -36818.0343 311.3905 -61321.2859 -36633.5710 310.7176 -121.5607 -105.6042 350986.3068 9.8149 8.7486 PRESSURE: 45249500 -498.352 307.41 179.918 307.41 -418.495 107.832 179.918 107.832 -264.519 GPRESSURE: 45249500 -587.135 105.972 -61.1666 406.674 -372.461 -5.75343 303.658 215.393 -191.015 PRESSAVG: 45249500 -0.327988 -39.7687 57.0963 -39.7687 21.3129 -38.339 57.0963 -38.339 2.4705 GPRESSAVG: 45249500 -0.533924 -38.9724 58.9916 -41.6117 24.4853 -36.737 56.614 -41.2043 4.25838 TIMING: 45249500 CPU: 60868, 0.00925829/step Wall: 60868, 0.00925829/step, 12.2171 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45249500 1919.0810 10398.2335 6917.6731 100.9806 -81167.3658 401.7176 0.0000 0.0000 24593.8739 -36835.8062 312.5421 -61429.6800 -36657.7957 311.5289 -393.7886 -383.5369 351527.9465 7.8185 9.4033 PRESSURE: 45250000 -811.209 70.0402 -317.42 70.0402 -306.292 8.2812 -317.42 8.2812 -203.1 GPRESSURE: 45250000 -665.007 65.8042 -242.717 44.7565 -379.396 -72.7451 -239.768 -13.4733 -249.865 PRESSAVG: 45250000 -42.642 -8.08083 11.3064 -8.08083 -30.3532 20.8112 11.3064 20.8112 4.88361 GPRESSAVG: 45250000 -43.9848 -8.59942 8.7709 -6.31352 -31.6669 19.1718 11.8303 21.3139 4.47508 TIMING: 45250000 CPU: 60872.6, 0.00923262/step Wall: 60872.6, 0.00923262/step, 12.1819 hours remaining, 3914.191406 MB of memory 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 1966.4683 10292.3869 6853.3496 87.0018 -80974.6806 545.4572 0.0000 0.0000 24323.7620 -36906.2547 309.1095 -61230.0167 -36725.4520 310.5747 -440.2002 -431.4230 352117.3637 -22.7039 -23.7255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45250000 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: 45250500 -50.8217 79.1329 113.138 79.1329 -243.982 155.916 113.138 155.916 -375.513 GPRESSURE: 45250500 -128.244 295.919 2.29718 158.844 -209.354 122.408 81.0762 163.255 -324.016 PRESSAVG: 45250500 -42.2441 34.4654 42.2752 34.4654 -0.430003 -35.6561 42.2752 -35.6561 -33.5167 GPRESSAVG: 45250500 -42.1223 33.0918 40.9694 35.5929 -1.45445 -32.9676 42.133 -34.4856 -34.6696 TIMING: 45250500 CPU: 60877.2, 0.00922092/step Wall: 60877.2, 0.00922092/step, 12.1652 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45250500 1942.1951 10406.3426 6922.6332 94.2842 -81393.8835 585.1838 0.0000 0.0000 24378.2525 -37064.9921 309.8020 -61443.2446 -36887.5653 309.6529 -223.4388 -220.5380 351742.9145 -25.3969 -26.0821 LDB: ============= START OF LOAD BALANCING ============== 60879.7 LDB: ============== END OF LOAD BALANCING =============== 60879.7 LDB: =============== DONE WITH MIGRATION ================ 60879.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60880 LDB: Largest compute 238 load 0.042380 is 12.9% of average load 0.327961 LDB: Average compute 0.011178 is 3.4% of average load 0.327961 LDB: TIME 60880 LOAD: AVG 0.327961 MAX 0.354841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60880 LOAD: AVG 0.327961 MAX 0.354841 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60880 LOAD: AVG 0.327961 MAX 0.345487 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60880 LDB: =============== DONE WITH MIGRATION ================ 60880 Info: useSync: 1 useProxySync: 0 PRESSURE: 45251000 196.302 -6.51147 -416.415 -6.51147 311.544 -59.0477 -416.415 -59.0477 244.005 GPRESSURE: 45251000 302.904 73.275 -532.595 -88.0203 288.908 -103.746 -445.132 -112.398 197.838 PRESSAVG: 45251000 -14.3542 13.534 -26.9845 13.534 12.5752 -30.2998 -26.9845 -30.2998 -4.93431 GPRESSAVG: 45251000 -15.7581 12.2729 -26.6903 13.5116 10.7705 -28.8283 -27.5016 -32.0926 -5.31627 TIMING: 45251000 CPU: 60881.8, 0.00923509/step Wall: 60881.8, 0.00923509/step, 12.1826 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45251000 1970.4588 10508.8090 6940.1056 90.5251 -81315.3495 673.0382 0.0000 0.0000 24572.9257 -36559.4870 312.2759 -61132.4128 -36386.2898 311.4694 250.6170 263.2171 350727.2300 -2.2378 -3.4346 PRESSURE: 45251500 150.056 -332.225 -184.438 -332.225 256.587 -44.9483 -184.438 -44.9483 885.437 GPRESSURE: 45251500 154.04 -149.113 -93.8325 -364.727 407.296 123.382 -148.906 -190.534 813.222 PRESSAVG: 45251500 -15.7319 -32.6039 12.1189 -32.6039 25.2548 21.7142 12.1189 21.7142 -48.6324 GPRESSAVG: 45251500 -16.4435 -32.8867 14.5205 -31.3984 25.4697 23.6644 12.517 21.8199 -47.3553 TIMING: 45251500 CPU: 60886.4, 0.00921703/step Wall: 60886.4, 0.00921703/step, 12.1575 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45251500 1902.2743 10526.0970 6920.8812 79.7169 -81475.1662 724.3092 0.0000 0.0000 24587.3565 -36734.5310 312.4593 -61321.8876 -36551.2659 311.2832 430.6934 458.1859 350743.8016 -13.0365 -12.7764 PRESSURE: 45252000 -1.32648 -247.336 -245.996 -247.336 -607.245 199.316 -245.996 199.316 -149.595 GPRESSURE: 45252000 -115.473 -277.318 -124.091 -246.058 -543.831 119.667 -324.703 65.2148 -11.8573 PRESSAVG: 45252000 -2.87066 -3.89067 -3.83649 -3.89067 28.6323 0.11718 -3.83649 0.11718 -12.7927 GPRESSAVG: 45252000 -2.72238 -4.39406 -3.0522 -6.485 31.3152 0.072943 -4.78412 0.415153 -14.339 TIMING: 45252000 CPU: 60891, 0.00923445/step Wall: 60891, 0.00923445/step, 12.1792 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45252000 1926.1999 10531.1618 6902.8837 89.3381 -81069.0906 356.8422 0.0000 0.0000 24425.5566 -36837.1083 310.4032 -61262.6649 -36652.8349 311.3467 -252.7223 -223.7202 350304.7813 4.3230 4.7513 LDB: ============= START OF LOAD BALANCING ============== 60894.4 LDB: ============== END OF LOAD BALANCING =============== 60894.4 LDB: =============== DONE WITH MIGRATION ================ 60894.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60894.8 LDB: Largest compute 3083 load 0.042950 is 13.0% of average load 0.329798 LDB: Average compute 0.011254 is 3.4% of average load 0.329798 LDB: TIME 60894.8 LOAD: AVG 0.329798 MAX 0.353349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60894.8 LOAD: AVG 0.329798 MAX 0.353349 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60894.8 LOAD: AVG 0.329798 MAX 0.346776 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60894.8 LDB: =============== DONE WITH MIGRATION ================ 60894.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45252500 281.296 22.5457 -509.095 22.5457 -25.3909 25.2171 -509.095 25.2171 147.471 GPRESSURE: 45252500 456.99 -63.1704 -495.497 107.036 -81.326 116.257 -384.452 -48.9195 87.1785 PRESSAVG: 45252500 22.3437 -40.6712 53.9236 -40.6712 2.45975 19.1764 53.9236 19.1764 5.52196 GPRESSAVG: 45252500 22.8675 -40.9417 54.6329 -38.6254 0.997356 18.6626 57.7771 19.898 4.57468 TIMING: 45252500 CPU: 60895.7, 0.00934775/step Wall: 60895.7, 0.00934775/step, 12.3273 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45252500 1910.3300 10429.2669 6927.5571 90.4988 -81375.9464 611.7059 0.0000 0.0000 24552.4847 -36854.1031 312.0162 -61406.5878 -36675.5051 310.8519 134.4588 154.2810 351948.6119 10.1085 9.4798 PRESSURE: 45253000 48.3886 -86.9628 110.564 -86.9628 -7.93153 -26.1957 110.564 -26.1957 85.2383 GPRESSURE: 45253000 62.3226 -33.3899 188.983 -26.1911 -58.1138 -96.8279 67.482 17.3958 128.579 PRESSAVG: 45253000 -28.6775 -55.6172 31.7566 -55.6172 -31.7323 -20.589 31.7566 -20.589 -15.5159 GPRESSAVG: 45253000 -29.3572 -54.959 32.8134 -56.3187 -30.4774 -19.665 30.7633 -19.7618 -16.2957 TIMING: 45253000 CPU: 60900.4, 0.00929624/step Wall: 60900.4, 0.00929624/step, 12.2581 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45253000 1882.2829 10554.1144 6955.9636 81.5607 -81731.1667 822.4978 0.0000 0.0000 24601.8179 -36832.9295 312.6431 -61434.7473 -36649.0748 311.2156 41.8984 44.2625 350403.2662 -25.3086 -25.3768 PRESSURE: 45253500 -88.2541 -187.846 -240.358 -187.846 417.807 140.732 -240.358 140.732 315.569 GPRESSURE: 45253500 -79.2732 -132.859 61.9266 -232.478 375.373 241.567 -49.8639 264.845 412.331 PRESSAVG: 45253500 51.6425 -10.4047 6.88304 -10.4047 0.0244703 -5.34144 6.88304 -5.34144 21.7446 GPRESSAVG: 45253500 52.1598 -11.7542 8.95628 -10.197 0.682785 -8.16465 3.60584 -5.42033 20.9013 TIMING: 45253500 CPU: 60905, 0.00932542/step Wall: 60905, 0.00932542/step, 12.2953 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45253500 1859.2714 10507.8103 6925.9137 99.5376 -81125.9964 388.7963 0.0000 0.0000 24437.5677 -36907.0994 310.5558 -61344.6672 -36723.3347 309.6252 215.0404 236.1434 349575.3804 24.4705 24.5813 LDB: ============= START OF LOAD BALANCING ============== 60909.4 LDB: ============== END OF LOAD BALANCING =============== 60909.4 LDB: =============== DONE WITH MIGRATION ================ 60909.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60909.7 LDB: Largest compute 3083 load 0.039829 is 12.2% of average load 0.327499 LDB: Average compute 0.011195 is 3.4% of average load 0.327499 LDB: TIME 60909.7 LOAD: AVG 0.327499 MAX 0.36158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60909.7 LOAD: AVG 0.327499 MAX 0.36158 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60909.7 LOAD: AVG 0.327499 MAX 0.345016 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60909.7 LDB: =============== DONE WITH MIGRATION ================ 60909.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45254000 -31.4357 111.374 -143.559 111.374 -27.1616 84.9429 -143.559 84.9429 -161.551 GPRESSURE: 45254000 71.5747 71.8416 -116.476 64.0621 83.0061 190.145 -90.063 171.447 -278.316 PRESSAVG: 45254000 -2.86021 4.22919 -17.7661 4.22919 -34.4484 21.6749 -17.7661 21.6749 21.0857 GPRESSAVG: 45254000 -2.11519 4.81132 -18.05 5.50365 -35.5546 21.7788 -16.8674 21.8189 21.0567 TIMING: 45254000 CPU: 60909.7, 0.00935457/step Wall: 60909.7, 0.00935456/step, 12.3324 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45254000 1908.5047 10348.9148 6932.0650 97.8298 -81566.3910 698.4218 0.0000 0.0000 24336.7104 -37243.9446 309.2741 -61580.6550 -37051.7592 309.4903 -73.3827 -41.2450 349739.0217 -5.4076 -5.5377 PRESSURE: 45254500 311.471 -175.479 -63.6281 -175.479 -379.745 78.6312 -63.6281 78.6312 542.674 GPRESSURE: 45254500 195.383 -225.302 -93.6867 -75.9114 -340.755 84.6672 -323.808 7.91248 669.355 PRESSAVG: 45254500 45.6595 19.4717 -17.1265 19.4717 -90.9403 -62.1106 -17.1265 -62.1106 7.4043 GPRESSAVG: 45254500 45.8827 18.8518 -17.0513 20.4201 -92.5565 -63.1898 -15.0563 -63.4358 5.31854 TIMING: 45254500 CPU: 60914.3, 0.00928255/step Wall: 60914.3, 0.00928255/step, 12.2362 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45254500 1925.5487 10345.2198 6881.1590 90.1565 -81459.8133 577.6242 0.0000 0.0000 24343.6660 -37296.4391 309.3625 -61640.1051 -37102.2435 309.0708 158.1332 174.6611 350706.5731 -12.6255 -13.7851 WRITING COORDINATES TO DCD FILE AT STEP 45255000 WRITING COORDINATES TO RESTART FILE AT STEP 45255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45255000 -219.708 142.523 -383.001 142.523 -321.283 -63.2246 -383.001 -63.2246 -2.4402 GPRESSURE: 45255000 -145.856 61.0053 -426.87 260.221 -275.813 83.4486 -332.92 -6.0096 -37.5395 PRESSAVG: 45255000 46.0292 0.517198 -50.4013 0.517198 -8.65998 -5.47431 -50.4013 -5.47431 -3.1599 GPRESSAVG: 45255000 44.636 0.677139 -48.8764 2.01211 -8.57616 -6.24148 -48.1555 -3.59679 -3.13571 TIMING: 45255000 CPU: 60919, 0.00925308/step Wall: 60919, 0.00925308/step, 12.1961 hours remaining, 3914.191406 MB of memory 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 1879.7926 10509.5973 6885.6520 85.3292 -81863.3693 893.8039 0.0000 0.0000 24411.2994 -37197.8951 310.2220 -61609.1945 -37018.7775 309.1208 -181.1439 -153.0695 350559.8323 11.4031 10.9747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45255000 LDB: ============= START OF LOAD BALANCING ============== 60924.2 LDB: ============== END OF LOAD BALANCING =============== 60924.2 LDB: =============== DONE WITH MIGRATION ================ 60924.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60924.6 LDB: Largest compute 3083 load 0.043186 is 13.1% of average load 0.329190 LDB: Average compute 0.011241 is 3.4% of average load 0.329190 LDB: TIME 60924.6 LOAD: AVG 0.32919 MAX 0.357637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60924.6 LOAD: AVG 0.32919 MAX 0.357637 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60924.6 LOAD: AVG 0.32919 MAX 0.347024 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60924.6 LDB: =============== DONE WITH MIGRATION ================ 60924.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45255500 214.072 196.035 -223.792 196.035 -98.1101 694.298 -223.792 694.298 -7.45873 GPRESSURE: 45255500 208.095 162.763 -273.964 162.219 95.8754 595.121 -190.857 587.746 -90.613 PRESSAVG: 45255500 -26.9625 -36.7892 -56.3975 -36.7892 -6.26007 -8.4611 -56.3975 -8.4611 -3.69333 GPRESSAVG: 45255500 -25.5632 -37.0894 -56.8584 -35.0673 -5.42744 -6.55207 -57.3281 -10.2159 -3.77973 TIMING: 45255500 CPU: 60923.6, 0.00935131/step Wall: 60923.6, 0.00935131/step, 12.3242 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45255500 1946.0203 10568.6547 6912.7088 95.6225 -81322.6972 600.8618 0.0000 0.0000 24314.5346 -36884.2945 308.9923 -61198.8291 -36714.0867 310.8628 36.1677 71.1191 350516.0093 -12.3053 -11.5901 PRESSURE: 45256000 73.2337 -38.4052 -30.4771 -38.4052 282.276 255.338 -30.4771 255.338 -105.748 GPRESSURE: 45256000 69.1737 1.7481 -79.1804 34.3587 287.787 183.192 47.9929 159.37 -30.5521 PRESSAVG: 45256000 13.2148 -30.6591 -54.3891 -30.6591 -35.8725 -39.1468 -54.3891 -39.1468 36.2204 GPRESSAVG: 45256000 12.8951 -28.3624 -54.984 -28.3636 -36.2411 -38.85 -54.0086 -39.3617 35.7601 TIMING: 45256000 CPU: 60928.3, 0.00928102/step Wall: 60928.3, 0.00928102/step, 12.2303 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45256000 1937.5871 10489.6040 6955.8756 92.4628 -81348.2974 526.9147 0.0000 0.0000 24701.1146 -36644.7385 313.9050 -61345.8531 -36464.0208 312.1279 83.2538 108.8028 350397.7669 4.5209 4.1380 PRESSURE: 45256500 8.84202 292.822 163.49 292.822 162.622 -210.398 163.49 -210.398 -201.208 GPRESSURE: 45256500 -14.2057 42.9271 152.656 281.186 165.244 -186.586 37.1712 -77.5476 -161.899 PRESSAVG: 45256500 16.5276 -16.2733 -10.3564 -16.2733 1.5117 30.8959 -10.3564 30.8959 -7.34828 GPRESSAVG: 45256500 17.8072 -16.7718 -10.5228 -17.4173 3.12503 29.3658 -9.38382 31.6196 -5.81371 TIMING: 45256500 CPU: 60932.9, 0.00929039/step Wall: 60932.9, 0.0092904/step, 12.2414 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45256500 1932.2972 10537.2760 6950.3308 99.2644 -81332.5990 512.7509 0.0000 0.0000 24442.9407 -36857.7390 310.6241 -61300.6797 -36686.4383 311.6102 -9.9148 -3.6203 350185.9182 3.5637 5.0395 LDB: ============= START OF LOAD BALANCING ============== 60939.1 LDB: ============== END OF LOAD BALANCING =============== 60939.1 LDB: =============== DONE WITH MIGRATION ================ 60939.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60939.5 LDB: Largest compute 3083 load 0.047541 is 14.5% of average load 0.328022 LDB: Average compute 0.011222 is 3.4% of average load 0.328022 LDB: TIME 60939.5 LOAD: AVG 0.328022 MAX 0.354209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60939.5 LOAD: AVG 0.328022 MAX 0.354209 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60939.5 LOAD: AVG 0.328022 MAX 0.345846 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60939.5 LDB: =============== DONE WITH MIGRATION ================ 60939.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45257000 843.885 -166.217 16.6289 -166.217 58.6588 549.255 16.6289 549.255 400.899 GPRESSURE: 45257000 824.061 -82.4255 -8.03407 -35.368 197.268 468.088 37.708 542.692 339.088 PRESSAVG: 45257000 53.1128 0.378739 -48.416 0.378739 -16.8815 -23.6015 -48.416 -23.6015 -22.4353 GPRESSAVG: 45257000 53.0573 1.81385 -48.3449 -1.006 -14.9212 -22.7289 -47.6823 -26.0625 -24.3803 TIMING: 45257000 CPU: 60937.6, 0.00929089/step Wall: 60937.6, 0.00929089/step, 12.2407 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45257000 1852.0825 10546.9125 6990.8309 83.2737 -81549.6508 818.0926 0.0000 0.0000 24308.7181 -36949.7404 308.9184 -61258.4586 -36777.2728 310.1627 434.4812 453.4725 349643.6403 4.5987 4.5853 PRESSURE: 45257500 84.0562 -103.064 105.425 -103.064 134.993 433.205 105.425 433.205 112.415 GPRESSURE: 45257500 183.724 6.81624 1.48124 69.0477 24.4344 294.657 33.9725 294.696 156.111 PRESSAVG: 45257500 42.1175 -40.3015 -49.7383 -40.3015 -33.4854 -37.9447 -49.7383 -37.9447 -10.8364 GPRESSAVG: 45257500 42.5704 -41.6088 -48.8389 -40.4005 -34.1515 -37.8834 -49.8964 -37.5436 -10.552 TIMING: 45257500 CPU: 60942.2, 0.00921109/step Wall: 60942.2, 0.00921109/step, 12.1343 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45257500 1884.6361 10465.5907 6916.2649 76.8973 -81635.2881 759.0666 0.0000 0.0000 24446.9801 -37085.8523 310.6754 -61532.8325 -36909.9857 310.5437 110.4880 121.4230 351862.1090 -0.7348 -0.7110 PRESSURE: 45258000 -241.445 -45.5859 -242.72 -45.5859 31.1914 241.344 -242.72 241.344 -68.2754 GPRESSURE: 45258000 -227.488 -98.8447 -220.684 -182.109 76.3703 304.649 -251.206 13.5003 -122.835 PRESSAVG: 45258000 27.5529 26.9249 -11.7575 26.9249 -41.4409 80.557 -11.7575 80.557 11.7038 GPRESSAVG: 45258000 28.2904 27.2969 -13.7097 27.2989 -42.9146 81.751 -8.98899 81.0902 12.261 TIMING: 45258000 CPU: 60946.8, 0.00922644/step Wall: 60946.8, 0.00922643/step, 12.1533 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45258000 1925.8399 10500.2994 6931.7395 88.4951 -81373.7586 593.7064 0.0000 0.0000 24481.6575 -36852.0208 311.1161 -61333.6783 -36673.1707 310.5786 -92.8428 -91.3178 351908.5152 -0.7281 -0.7878 PRESSURE: 45258500 -97.6125 17.6161 -132.862 17.6161 -156.482 53.9587 -132.862 53.9587 251.658 GPRESSURE: 45258500 -75.6783 -97.9303 -201.41 -197.936 -81.5334 -11.7919 -175.491 -104.618 202.616 PRESSAVG: 45258500 12.7227 12.0778 -6.01437 12.0778 34.1763 7.29974 -6.01437 7.29974 -5.22719 GPRESSAVG: 45258500 14.3452 12.8352 -7.01564 10.6798 36.3267 5.58989 -8.11441 6.40051 -6.202 TIMING: 45258500 CPU: 60951.4, 0.00921616/step Wall: 60951.4, 0.00921617/step, 12.1385 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45258500 1938.6138 10427.1462 6913.6270 92.3017 -81396.1768 593.4160 0.0000 0.0000 24288.9592 -37142.1128 308.6673 -61431.0720 -36964.6573 310.8827 -0.8121 15.1349 349523.9596 13.8906 14.8233 LDB: ============= START OF LOAD BALANCING ============== 60953.9 LDB: ============== END OF LOAD BALANCING =============== 60953.9 LDB: =============== DONE WITH MIGRATION ================ 60953.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60954.2 LDB: Largest compute 1184 load 0.040799 is 12.4% of average load 0.328428 LDB: Average compute 0.011195 is 3.4% of average load 0.328428 LDB: TIME 60954.2 LOAD: AVG 0.328428 MAX 0.352545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60954.2 LOAD: AVG 0.328428 MAX 0.352545 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60954.2 LOAD: AVG 0.328428 MAX 0.346073 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60954.2 LDB: =============== DONE WITH MIGRATION ================ 60954.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45259000 -181.579 122.662 51.8504 122.662 343.176 254.435 51.8504 254.435 -487.272 GPRESSURE: 45259000 -66.2113 127.335 208.732 89.054 218.618 242.87 -73.5688 392.233 -397.412 PRESSAVG: 45259000 -2.81219 -55.4993 8.93124 -55.4993 -4.34215 6.36588 8.93124 6.36588 -0.450748 GPRESSAVG: 45259000 -1.289 -55.1244 10.3105 -55.3159 -4.46898 8.29111 7.11891 6.87821 -1.98198 TIMING: 45259000 CPU: 60956, 0.00925309/step Wall: 60956, 0.00925309/step, 12.1858 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45259000 1947.0613 10517.6430 6859.1042 89.3374 -81530.5316 768.1839 0.0000 0.0000 24490.4424 -36858.7596 311.2277 -61349.2020 -36678.3210 310.5501 -108.5582 -81.6685 352296.1693 -2.5350 -2.5800 PRESSURE: 45259500 -348.425 -27.2208 22.1279 -27.2208 19.3133 103.846 22.1279 103.846 -79.4588 GPRESSURE: 45259500 -224.264 -33.3795 83.4169 57.4471 65.9997 136.315 65.4154 134.711 -160.939 PRESSAVG: 45259500 30.8107 8.81459 -10.2349 8.81459 43.7079 -12.832 -10.2349 -12.832 -18.7007 GPRESSAVG: 45259500 31.3515 8.56155 -8.62858 8.79788 42.7315 -11.6272 -8.44206 -13.8628 -18.0687 TIMING: 45259500 CPU: 60960.6, 0.00922667/step Wall: 60960.6, 0.00922667/step, 12.1497 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45259500 1925.5105 10652.1710 6867.8010 93.4984 -81438.0022 722.3451 0.0000 0.0000 24453.1261 -36723.5502 310.7535 -61176.6763 -36554.3212 311.3427 -136.1903 -106.4011 351842.6307 18.6060 18.6714 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 -665.239 91.9864 -313.332 91.9864 321.751 -486.264 -313.332 -486.264 -160.289 GPRESSURE: 45260000 -475.38 -187.118 -307.326 11.7676 290.768 -368.716 -266.34 -302.668 -194.362 PRESSAVG: 45260000 11.0177 21.2398 32.1638 21.2398 21.5933 -6.46791 32.1638 -6.46791 -21.3978 GPRESSAVG: 45260000 11.2043 19.8069 31.2488 19.9103 20.9118 -8.68123 31.4564 -5.32531 -20.5883 TIMING: 45260000 CPU: 60965.2, 0.00921534/step Wall: 60965.2, 0.00921534/step, 12.1335 hours remaining, 3914.191406 MB of memory 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 1909.3627 10553.5178 6885.1774 90.9760 -81290.8702 670.9603 0.0000 0.0000 24503.3460 -36677.5300 311.3917 -61180.8761 -36501.7173 311.5064 -167.9257 -126.3248 352068.6553 3.7377 3.8426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45260000 LDB: ============= START OF LOAD BALANCING ============== 60968.6 LDB: ============== END OF LOAD BALANCING =============== 60968.6 LDB: =============== DONE WITH MIGRATION ================ 60968.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60969 LDB: Largest compute 3083 load 0.044951 is 13.7% of average load 0.327276 LDB: Average compute 0.011192 is 3.4% of average load 0.327276 LDB: TIME 60969 LOAD: AVG 0.327276 MAX 0.35041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60969 LOAD: AVG 0.327276 MAX 0.35041 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60969 LOAD: AVG 0.327276 MAX 0.344849 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60969 LDB: =============== DONE WITH MIGRATION ================ 60969 Info: useSync: 1 useProxySync: 0 PRESSURE: 45260500 -86.6597 159.178 90.8415 159.178 -175.105 4.9213 90.8415 4.9213 444.572 GPRESSURE: 45260500 37.0248 357.711 -19.6853 130.428 -146.078 20.8581 147.142 31.5209 365.49 PRESSAVG: 45260500 -40.3466 -52.5241 -55.0811 -52.5241 12.9043 59.7292 -55.0811 59.7292 -18.625 GPRESSAVG: 45260500 -39.1164 -51.5755 -54.7551 -51.445 13.2306 60.3857 -52.9168 60.8324 -19.9611 TIMING: 45260500 CPU: 60969.9, 0.00934141/step Wall: 60969.9, 0.00934141/step, 12.2982 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45260500 1868.9232 10433.4119 6934.2674 73.5083 -81242.4943 484.0704 0.0000 0.0000 24573.7451 -36874.5679 312.2864 -61448.3130 -36690.3096 311.7791 60.9356 85.4790 350811.6818 -15.3558 -15.2823 PRESSURE: 45261000 268.989 52.7554 -98.9293 52.7554 277.31 435.128 -98.9293 435.128 7.79182 GPRESSURE: 45261000 368.001 175.592 -98.286 -96.6281 174.792 228.677 -38.4837 355.21 20.7129 PRESSAVG: 45261000 -34.871 7.00721 13.0232 7.00721 20.7714 31.871 13.0232 31.871 19.4699 GPRESSAVG: 45261000 -34.291 8.5164 12.5868 5.48446 20.4843 30.8531 12.9261 31.2033 20.3059 TIMING: 45261000 CPU: 60974.5, 0.00925702/step Wall: 60974.5, 0.00925702/step, 12.1858 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45261000 1835.9697 10421.6911 6871.3683 87.3368 -81370.0576 696.1333 0.0000 0.0000 24198.0665 -37259.4919 307.5122 -61457.5584 -37083.2626 309.3638 184.6969 187.8353 351610.2037 1.7901 2.1664 PRESSURE: 45261500 60.1123 -29.7816 -195.715 -29.7816 -429.398 192.16 -195.715 192.16 -593.673 GPRESSURE: 45261500 68.823 135.059 -248.509 -59.2454 -301.369 324.735 -88.1112 41.6541 -644.066 PRESSAVG: 45261500 67.4494 -17.7543 -5.21404 -17.7543 4.26885 12.318 -5.21404 12.318 -2.9053 GPRESSAVG: 45261500 66.2205 -16.4879 -5.26192 -15.0782 3.63614 12.6813 -5.49255 10.5727 -3.11013 TIMING: 45261500 CPU: 60979.2, 0.00926995/step Wall: 60979.2, 0.00926995/step, 12.2016 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45261500 1878.7589 10404.2110 6916.2977 88.0492 -81375.8364 613.5357 0.0000 0.0000 24451.7932 -37023.1907 310.7366 -61474.9839 -36849.9935 309.5112 -320.9865 -292.2041 349939.1924 22.9376 22.2488 LDB: ============= START OF LOAD BALANCING ============== 60983.5 LDB: ============== END OF LOAD BALANCING =============== 60983.5 LDB: =============== DONE WITH MIGRATION ================ 60983.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60983.9 LDB: Largest compute 3083 load 0.043347 is 13.2% of average load 0.328160 LDB: Average compute 0.011201 is 3.4% of average load 0.328160 LDB: TIME 60983.9 LOAD: AVG 0.32816 MAX 0.352393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60983.9 LOAD: AVG 0.32816 MAX 0.352393 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60983.9 LOAD: AVG 0.32816 MAX 0.345803 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60983.9 LDB: =============== DONE WITH MIGRATION ================ 60983.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45262000 133.384 -229.662 -159.149 -229.662 -246.23 -262.515 -159.149 -262.515 42.7554 GPRESSURE: 45262000 152.425 -181.664 -189.613 -237.511 -225.151 -162.242 -164.229 -55.4061 112.668 PRESSAVG: 45262000 -10.5889 -28.2958 -1.60486 -28.2958 7.74136 26.2149 -1.60486 26.2149 -12.0612 GPRESSAVG: 45262000 -10.5666 -28.1098 -1.33038 -30.4409 5.97305 26.3614 -1.88683 26.3783 -11.7552 TIMING: 45262000 CPU: 60983.9, 0.00934194/step Wall: 60983.9, 0.00934194/step, 12.295 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45262000 1918.3489 10600.3973 6921.2231 87.0928 -81441.8984 548.8193 0.0000 0.0000 24595.1342 -36770.8826 312.5582 -61366.0169 -36587.2905 310.9049 -23.3637 13.3137 350442.0542 -4.9696 -5.4496 PRESSURE: 45262500 173.701 422.295 331.83 422.295 190.481 -109.922 331.83 -109.922 -239.914 GPRESSURE: 45262500 192.003 409.748 350.984 387.447 150.026 -66.7494 203.159 109.835 -159.86 PRESSAVG: 45262500 16.0233 -16.1722 13.7999 -16.1722 -9.32689 9.51787 13.7999 9.51787 -4.66077 GPRESSAVG: 45262500 16.9281 -17.3612 14.9555 -17.4262 -7.41437 9.99651 12.066 8.72696 -3.50795 TIMING: 45262500 CPU: 60988.5, 0.00922692/step Wall: 60988.5, 0.00922692/step, 12.1424 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45262500 1905.2021 10459.7374 6882.2615 88.3672 -81431.0760 696.9935 0.0000 0.0000 24551.2598 -36847.2545 312.0006 -61398.5143 -36673.3774 310.7177 41.4228 60.7228 350806.2843 0.6785 2.0019 PRESSURE: 45263000 -225.588 155.076 -76.2461 155.076 382.065 316.541 -76.2461 316.541 -609.947 GPRESSURE: 45263000 -163.084 87.0379 -5.08864 251.712 362.835 425.89 -32.33 256.063 -563.212 PRESSAVG: 45263000 -65.3865 36.6735 66.0526 36.6735 -60.8524 63.9102 66.0526 63.9102 -2.97484 GPRESSAVG: 45263000 -65.0189 38.0156 64.8711 35.7979 -62.0992 62.7892 67.2193 62.2192 -4.47624 TIMING: 45263000 CPU: 60993.1, 0.00926376/step Wall: 60993.1, 0.00926376/step, 12.1896 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45263000 1878.1518 10517.3602 6941.0363 94.0520 -81412.1932 701.4834 0.0000 0.0000 24573.0007 -36707.1088 312.2769 -61280.1095 -36534.8932 310.1675 -151.1565 -121.1536 352907.1568 -43.0712 -43.8648 LDB: ============= START OF LOAD BALANCING ============== 60998.3 LDB: ============== END OF LOAD BALANCING =============== 60998.3 LDB: =============== DONE WITH MIGRATION ================ 60998.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60998.7 LDB: Largest compute 1404 load 0.043309 is 13.2% of average load 0.328846 LDB: Average compute 0.011209 is 3.4% of average load 0.328846 LDB: TIME 60998.7 LOAD: AVG 0.328846 MAX 0.351451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 60998.7 LOAD: AVG 0.328846 MAX 0.351451 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 60998.7 LOAD: AVG 0.328846 MAX 0.34662 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 60998.7 LDB: =============== DONE WITH MIGRATION ================ 60998.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45263500 213.999 39.5778 136.428 39.5778 204.518 604.92 136.428 604.92 -273.534 GPRESSURE: 45263500 263.924 116.384 36.9962 -32.6681 180.648 544.426 64.2923 694.801 -154.58 PRESSAVG: 45263500 6.00876 -50.3553 -22.8023 -50.3553 37.7861 19.8615 -22.8023 19.8615 -3.93313 GPRESSAVG: 45263500 6.49244 -48.1732 -21.5156 -50.505 36.9711 19.8284 -22.9713 22.7213 -6.12717 TIMING: 45263500 CPU: 60997.7, 0.00920326/step Wall: 60997.7, 0.00920326/step, 12.1087 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45263500 1941.9985 10357.2448 6909.3518 93.2829 -81396.5918 647.4365 0.0000 0.0000 24383.1343 -37064.1430 309.8640 -61447.2773 -36888.6911 309.7235 48.3278 96.6641 350577.9454 13.2872 12.4455 PRESSURE: 45264000 -650.935 -100.93 299.639 -100.93 -256.381 -245.259 299.639 -245.259 62.4764 GPRESSURE: 45264000 -557.832 -97.1017 279.597 0.303717 -55.93 -199.077 325.435 -381.187 -154.409 PRESSAVG: 45264000 -30.9898 -8.0941 -90.1611 -8.0941 41.3935 102.365 -90.1611 102.365 36.8878 GPRESSAVG: 45264000 -30.8175 -7.24316 -89.9431 -7.41908 40.8923 101.996 -89.9533 101.272 37.2159 TIMING: 45264000 CPU: 61002.3, 0.00925505/step Wall: 61002.3, 0.00925505/step, 12.1755 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45264000 1866.0115 10364.1654 6865.8327 83.4389 -81304.8906 568.3396 0.0000 0.0000 24574.7483 -36982.3542 312.2991 -61557.1025 -36798.0805 310.3178 -281.6130 -256.0568 349913.6328 15.7638 15.7636 PRESSURE: 45264500 -714.234 221.455 87.8964 221.455 -85.7218 -81.0871 87.8964 -81.0871 -192.625 GPRESSURE: 45264500 -645.34 18.6773 140.892 169.78 -82.0738 98.5756 23.1358 -151.909 -237.144 PRESSAVG: 45264500 -51.7093 6.2164 -34.1624 6.2164 52.8775 105.852 -34.1624 105.852 -0.363559 GPRESSAVG: 45264500 -50.6017 3.61573 -34.361 7.34106 51.9096 107.311 -35.1766 105.409 1.22277 TIMING: 45264500 CPU: 61007, 0.00927784/step Wall: 61007, 0.00927784/step, 12.2042 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45264500 1909.4833 10377.9947 6962.9028 88.8735 -81207.0956 591.0381 0.0000 0.0000 24287.3177 -36989.4855 308.6464 -61276.8033 -36815.4834 309.6703 -330.8602 -321.5193 351140.0914 0.2682 0.8435 LDB: ============= START OF LOAD BALANCING ============== 61013.1 LDB: ============== END OF LOAD BALANCING =============== 61013.1 LDB: =============== DONE WITH MIGRATION ================ 61013.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61013.5 LDB: Largest compute 3083 load 0.045190 is 13.7% of average load 0.329058 LDB: Average compute 0.011202 is 3.4% of average load 0.329058 LDB: TIME 61013.5 LOAD: AVG 0.329058 MAX 0.353756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61013.5 LOAD: AVG 0.329058 MAX 0.353756 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61013.5 LOAD: AVG 0.329058 MAX 0.346397 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61013.5 LDB: =============== DONE WITH MIGRATION ================ 61013.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45265000 WRITING COORDINATES TO RESTART FILE AT STEP 45265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45265000 -497.846 -102.175 -167.066 -102.175 -1164.31 61.5395 -167.066 61.5395 -201.484 GPRESSURE: 45265000 -560.903 -234.135 -142.868 -87.7679 -1084.98 -15.7212 -135.61 -187.263 -219.588 PRESSAVG: 45265000 24.4816 -36.9491 21.2457 -36.9491 -48.3365 -1.06691 21.2457 -1.06691 -3.53082 GPRESSAVG: 45265000 22.6767 -35.1706 22.2807 -37.7601 -47.8603 0.153145 20.839 -1.50357 -4.13903 TIMING: 45265000 CPU: 61011.7, 0.00943302/step Wall: 61011.7, 0.00943302/step, 12.407 hours remaining, 3914.191406 MB of memory 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 1897.6542 10380.1366 6873.5616 100.1903 -81235.3036 467.0918 0.0000 0.0000 24608.8355 -36907.8335 312.7323 -61516.6690 -36729.2722 310.4975 -621.2128 -621.8247 351342.2971 -9.1286 -9.7742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45265000 PRESSURE: 45265500 -419.679 340.156 121.803 340.156 264.758 -278.314 121.803 -278.314 284.582 GPRESSURE: 45265500 -383.588 413.269 19.0959 310.161 305.397 -98.835 109.423 -265.409 256.569 PRESSAVG: 45265500 38.3815 44.3673 20.9749 44.3673 -47.3503 -27.0897 20.9749 -27.0897 -0.076633 GPRESSAVG: 45265500 38.7159 44.2219 19.0655 43.4342 -45.7409 -26.6771 19.9645 -28.3233 0.246623 TIMING: 45265500 CPU: 61016.3, 0.0092097/step Wall: 61016.3, 0.0092097/step, 12.112 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45265500 1884.8929 10458.7593 6941.4334 96.0259 -81014.3105 570.9164 0.0000 0.0000 24254.2078 -36808.0748 308.2256 -61062.2826 -36628.9103 311.6902 43.2202 59.4595 352158.0617 -3.0151 -2.2595 PRESSURE: 45266000 166.447 -132.252 46.4256 -132.252 -589.043 429.53 46.4256 429.53 287.379 GPRESSURE: 45266000 123.494 -110.788 -79.5601 -120.297 -461.044 371.245 230.487 347.931 243.413 PRESSAVG: 45266000 10.2554 -78.7486 31.7442 -78.7486 27.3533 33.8023 31.7442 33.8023 -15.4639 GPRESSAVG: 45266000 10.3894 -79.0501 32.9844 -78.3647 25.7579 32.589 29.4149 34.2852 -16.6441 TIMING: 45266000 CPU: 61020.9, 0.00921244/step Wall: 61020.9, 0.00921244/step, 12.1144 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45266000 1903.5892 10538.2879 6980.2223 108.5459 -81646.5255 628.2824 0.0000 0.0000 24494.1795 -36993.4183 311.2752 -61487.5979 -36825.2687 310.3059 -45.0723 -31.3792 350638.6212 7.3816 6.5011 PRESSURE: 45266500 -303.404 204.949 120.298 204.949 -74.1138 196.1 120.298 196.1 -693.036 GPRESSURE: 45266500 -398.482 113.29 95.8513 74.0638 83.9268 158.975 -144.949 65.7874 -675.277 PRESSAVG: 45266500 17.9392 -20.0045 -18.0053 -20.0045 -44.3829 40.341 -18.0053 40.341 -17.6363 GPRESSAVG: 45266500 17.699 -19.8868 -17.7254 -20.5508 -43.8282 42.0358 -21.797 42.5884 -17.9908 TIMING: 45266500 CPU: 61025.5, 0.00921474/step Wall: 61025.5, 0.00921474/step, 12.1161 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45266500 1959.2018 10511.4577 6940.8980 98.6429 -81677.5104 659.3419 0.0000 0.0000 24413.9000 -37094.0681 310.2550 -61507.9681 -36920.1254 310.5972 -356.8516 -329.9441 350465.0950 -14.6933 -14.7066 LDB: ============= START OF LOAD BALANCING ============== 61028 LDB: ============== END OF LOAD BALANCING =============== 61028 LDB: =============== DONE WITH MIGRATION ================ 61028 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61028.3 LDB: Largest compute 1338 load 0.041762 is 12.7% of average load 0.329280 LDB: Average compute 0.011235 is 3.4% of average load 0.329280 LDB: TIME 61028.3 LOAD: AVG 0.32928 MAX 0.349477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61028.3 LOAD: AVG 0.32928 MAX 0.349477 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61028.3 LOAD: AVG 0.32928 MAX 0.347153 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61028.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61028.3 PRESSURE: 45267000 -76.9728 220.189 -476.55 220.189 197.533 -51.8396 -476.55 -51.8396 26.8688 GPRESSURE: 45267000 -4.16558 116.577 -392.001 272.717 228.293 -341.715 -240.596 17.7161 -56.1583 PRESSAVG: 45267000 17.8578 44.969 -26.944 44.969 1.48555 32.7484 -26.944 32.7484 -23.0967 GPRESSAVG: 45267000 15.963 44.9409 -26.9651 45.1638 -0.00927088 31.3624 -22.6591 31.9102 -22.6924 TIMING: 45267000 CPU: 61030.1, 0.00926334/step Wall: 61030.1, 0.00926334/step, 12.1787 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45267000 1894.3193 10442.7620 6836.0438 87.9224 -81566.3257 687.5172 0.0000 0.0000 24230.1541 -37387.6069 307.9200 -61617.7610 -37207.1575 308.6174 49.1430 55.9895 350164.5281 -1.2511 -2.2462 PRESSURE: 45267500 49.7808 133.745 249.329 133.745 8.13197 -369.025 249.329 -369.025 809.87 GPRESSURE: 45267500 246.812 131.903 368.285 116.123 -2.5426 -249.031 167.736 -228.305 742.937 PRESSAVG: 45267500 81.8825 21.6298 -14.0707 21.6298 -33.3684 -5.69296 -14.0707 -5.69296 23.7471 GPRESSAVG: 45267500 83.152 19.9775 -13.0264 22.7556 -34.8226 -6.0798 -15.7195 -6.1469 24.4799 TIMING: 45267500 CPU: 61034.7, 0.00922425/step Wall: 61034.7, 0.00922424/step, 12.126 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45267500 1952.9028 10378.3101 6894.6855 88.8018 -82115.2915 845.7714 0.0000 0.0000 24475.2088 -37479.6111 311.0341 -61954.8199 -37302.9969 308.2322 289.2609 329.0686 349039.6418 24.0871 24.2698 PRESSURE: 45268000 -53.1896 -112.54 400.159 -112.54 348.631 -31.242 400.159 -31.242 425.524 GPRESSURE: 45268000 -66.0222 -162.686 461.631 -207.83 412.448 76.187 123.594 -209.634 454.432 PRESSAVG: 45268000 71.1337 25.3021 34.2172 25.3021 -39.8939 73.1426 34.2172 73.1426 -14.5472 GPRESSAVG: 45268000 71.0365 25.8503 34.5813 23.2388 -38.1921 75.2814 36.2459 74.5394 -14.1486 TIMING: 45268000 CPU: 61039.4, 0.00922282/step Wall: 61039.4, 0.00922282/step, 12.1229 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45268000 1918.8362 10328.1343 6903.2493 92.5932 -81482.8667 722.3061 0.0000 0.0000 24409.8092 -37107.9385 310.2030 -61517.7477 -36921.5969 309.1748 240.3219 266.9528 350718.3790 5.5642 6.2319 LDB: ============= START OF LOAD BALANCING ============== 61042.7 LDB: ============== END OF LOAD BALANCING =============== 61042.7 LDB: =============== DONE WITH MIGRATION ================ 61042.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61043.1 LDB: Largest compute 3020 load 0.041291 is 12.5% of average load 0.329025 LDB: Average compute 0.011205 is 3.4% of average load 0.329025 LDB: TIME 61043.1 LOAD: AVG 0.329025 MAX 0.355576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61043.1 LOAD: AVG 0.329025 MAX 0.355576 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61043.1 LOAD: AVG 0.329025 MAX 0.346828 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61043.1 LDB: =============== DONE WITH MIGRATION ================ 61043.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45268500 -363.898 -187.396 563.878 -187.396 -100.181 159.955 563.878 159.955 43.739 GPRESSURE: 45268500 -101.585 -52.0426 498.822 -75.9876 -174.893 256.61 512.155 114.872 -22.0972 PRESSAVG: 45268500 84.4913 -37.349 -29.8494 -37.349 -78.6977 -10.2592 -29.8494 -10.2592 9.9084 GPRESSAVG: 45268500 83.7537 -38.0287 -30.0027 -35.2836 -79.5563 -9.42052 -29.5983 -9.75558 10.5079 TIMING: 45268500 CPU: 61044, 0.00925936/step Wall: 61044, 0.00925936/step, 12.1696 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45268500 1900.6495 10511.5082 6850.9635 91.4831 -81291.8025 602.8219 0.0000 0.0000 24348.8677 -36985.5085 309.4286 -61334.3762 -36818.4035 310.8431 -140.1134 -99.5254 350107.4395 5.2340 4.9018 PRESSURE: 45269000 -39.5788 488.598 150.116 488.598 -53.0477 401.62 150.116 401.62 -242.427 GPRESSURE: 45269000 44.1707 454.548 185.463 231.74 -25.6132 391.345 -71.9396 431.321 -279.008 PRESSAVG: 45269000 83.3125 42.1142 -52.2984 42.1142 -57.7339 37.6059 -52.2984 37.6059 -1.74985 GPRESSAVG: 45269000 87.2555 44.3149 -52.3742 41.0917 -58.7427 37.5648 -52.5179 37.844 -1.53898 TIMING: 45269000 CPU: 61048.6, 0.0092071/step Wall: 61048.6, 0.0092071/step, 12.0997 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45269000 1909.0778 10416.8862 6922.7458 97.8651 -81356.2063 619.4678 0.0000 0.0000 24570.5755 -36819.5880 312.2461 -61390.1635 -36640.1591 309.7413 -111.6844 -86.8168 351521.4887 7.9429 8.9913 PRESSURE: 45269500 -54.4571 41.2187 -19.5374 41.2187 -500.663 82.3401 -19.5374 82.3401 193.064 GPRESSURE: 45269500 -67.4989 256.298 -44.6471 -97.209 -361.004 46.006 -105.064 172.233 194.908 PRESSAVG: 45269500 94.7311 -11.5428 3.55214 -11.5428 -56.9437 4.95112 3.55214 4.95112 6.62874 GPRESSAVG: 45269500 91.6775 -12.1792 4.13402 -12.3185 -55.7129 4.28098 3.44866 4.58226 5.31201 TIMING: 45269500 CPU: 61053.2, 0.00921108/step Wall: 61053.2, 0.00921108/step, 12.1036 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45269500 1949.4004 10441.8615 6896.5904 97.8395 -81483.0050 647.0389 0.0000 0.0000 24582.5930 -36867.6812 312.3988 -61450.2742 -36690.7969 311.6278 -120.6853 -77.8650 351360.5796 14.8054 13.7589 LDB: ============= START OF LOAD BALANCING ============== 61057.5 LDB: ============== END OF LOAD BALANCING =============== 61057.5 LDB: =============== DONE WITH MIGRATION ================ 61057.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61057.9 LDB: Largest compute 282 load 0.043810 is 13.3% of average load 0.328849 LDB: Average compute 0.011222 is 3.4% of average load 0.328849 LDB: TIME 61057.9 LOAD: AVG 0.328849 MAX 0.353517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61057.9 LOAD: AVG 0.328849 MAX 0.353517 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61057.9 LOAD: AVG 0.328849 MAX 0.346675 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61057.9 LDB: =============== DONE WITH MIGRATION ================ 61057.9 Info: useSync: 1 useProxySync: 0 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 188.875 23.0389 52.7594 23.0389 -246.399 55.6741 52.7594 55.6741 374.791 GPRESSURE: 45270000 158.973 -34.4852 66.7699 -114.008 -177.772 76.405 -147.21 21.7239 405.896 PRESSAVG: 45270000 65.3252 -11.093 -28.7083 -11.093 -28.0047 -0.0281125 -28.7083 -0.0281125 -19.8246 GPRESSAVG: 45270000 65.3949 -9.39727 -30.8713 -11.3012 -27.7623 -2.17855 -29.5037 0.791642 -21.0273 TIMING: 45270000 CPU: 61057.8, 0.00928317/step Wall: 61057.8, 0.00928318/step, 12.1971 hours remaining, 3914.191406 MB of memory 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 1871.7320 10524.6149 6858.1549 96.2659 -81247.6020 678.0533 0.0000 0.0000 24496.4922 -36722.2887 311.3046 -61218.7810 -36546.4704 311.3673 105.7558 129.0322 351440.1019 5.8320 5.5351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45270000 PRESSURE: 45270500 148.08 -185.904 443.88 -185.904 73.2128 -235.355 443.88 -235.355 -168.906 GPRESSURE: 45270500 264.722 -159.27 356.793 -268.697 -104.561 -147.099 353.815 -199.098 -70.1902 PRESSAVG: 45270500 27.7128 -18.8394 -15.9748 -18.8394 -47.5353 -19.6871 -15.9748 -19.6871 14.3263 GPRESSAVG: 45270500 29.2817 -20.0393 -14.2198 -19.6765 -46.554 -18.7095 -14.7021 -19.9974 12.7924 TIMING: 45270500 CPU: 61062.5, 0.00931091/step Wall: 61062.5, 0.00931091/step, 12.2322 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45270500 1880.2981 10481.6048 6865.1559 100.2338 -81375.9824 677.6452 0.0000 0.0000 24554.1680 -36816.8766 312.0376 -61371.0446 -36633.5674 310.7436 17.4625 29.9901 350604.9572 -1.8321 -1.4933 PRESSURE: 45271000 -53.773 32.5715 -319.626 32.5715 -402.925 -119.326 -319.626 -119.326 342.346 GPRESSURE: 45271000 -127.231 -45.9001 -361.866 199.553 -261.346 -19.8493 -95.8495 25.9298 384.319 PRESSAVG: 45271000 -37.5337 -50.6184 68.9676 -50.6184 -35.449 1.37156 68.9676 1.37156 -26.0177 GPRESSAVG: 45271000 -37.5197 -51.2986 69.5979 -48.8154 -36.5138 2.90566 70.5555 1.13022 -24.7165 TIMING: 45271000 CPU: 61067.2, 0.00932241/step Wall: 61067.2, 0.00932241/step, 12.246 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45271000 1828.7506 10553.3914 6884.2256 101.5610 -81175.2299 692.5667 0.0000 0.0000 24391.5548 -36723.1798 309.9711 -61114.7346 -36544.3575 311.5340 -38.1173 -1.4194 352756.6498 -33.0001 -32.9167 LDB: ============= START OF LOAD BALANCING ============== 61072.4 LDB: ============== END OF LOAD BALANCING =============== 61072.4 LDB: =============== DONE WITH MIGRATION ================ 61072.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61072.8 LDB: Largest compute 1040 load 0.042773 is 13.0% of average load 0.328847 LDB: Average compute 0.011176 is 3.4% of average load 0.328847 LDB: TIME 61072.8 LOAD: AVG 0.328847 MAX 0.359578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61072.8 LOAD: AVG 0.328847 MAX 0.359578 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61072.8 LOAD: AVG 0.328847 MAX 0.346518 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61072.8 LDB: =============== DONE WITH MIGRATION ================ 61072.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45271500 253.886 124.877 -47.4835 124.877 131.086 113.3 -47.4835 113.3 -280.4 GPRESSURE: 45271500 182.511 186.843 -15.9521 149.033 164.934 -61.5175 -112.881 360.361 -85.0686 PRESSAVG: 45271500 -13.7237 -52.176 37.4399 -52.176 1.67964 35.0021 37.4399 35.0021 14.4638 GPRESSAVG: 45271500 -13.2914 -53.7014 37.6792 -50.3793 1.48607 35.7619 38.1326 35.6201 16.3627 TIMING: 45271500 CPU: 61071.8, 0.00931018/step Wall: 61071.8, 0.00931018/step, 12.2287 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45271500 1885.9286 10369.1128 6868.2333 83.3243 -81401.5244 814.2851 0.0000 0.0000 24352.9842 -37027.6560 309.4809 -61380.6402 -36850.1101 311.1333 34.8570 87.4589 351006.7708 0.8066 1.5191 PRESSURE: 45272000 220.357 -29.7205 375.86 -29.7205 -39.2952 15.477 375.86 15.477 -321.798 GPRESSURE: 45272000 261.37 -97.6802 411.845 68.2707 -106.681 197.732 481.78 -60.896 -291.857 PRESSAVG: 45272000 33.262 -17.8625 52.1754 -17.8625 -59.0624 5.06661 52.1754 5.06661 -3.30443 GPRESSAVG: 45272000 34.0466 -18.3231 51.1043 -18.9476 -60.84 5.21333 52.3903 1.0422 -3.86589 TIMING: 45272000 CPU: 61076.4, 0.00922798/step Wall: 61076.4, 0.00922798/step, 12.1194 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45272000 1890.2453 10365.8002 6895.1165 97.6093 -81269.3263 636.3327 0.0000 0.0000 24280.7709 -37103.4514 308.5632 -61384.2223 -36935.0517 309.0754 -46.9120 -45.7229 351429.6594 -9.7016 -10.2198 PRESSURE: 45272500 67.3633 -273.436 118.812 -273.436 -298.54 89.4485 118.812 89.4485 181.04 GPRESSURE: 45272500 204.015 -65.8106 128.287 -274.792 -265.069 182.815 115.457 119.498 49.2593 PRESSAVG: 45272500 45.5934 -10.8904 24.8193 -10.8904 -57.5237 -17.5323 24.8193 -17.5323 21.4554 GPRESSAVG: 45272500 43.9091 -11.7111 23.5259 -11.6548 -56.083 -17.7771 25.2958 -17.7426 22.5478 TIMING: 45272500 CPU: 61081, 0.00921657/step Wall: 61081, 0.00921657/step, 12.1031 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45272500 1928.5016 10306.8181 6893.5853 97.9635 -81230.9081 690.3412 0.0000 0.0000 24358.9669 -36954.7316 309.5569 -61313.6985 -36774.0707 310.0129 -16.7124 -3.9313 352057.5576 3.1750 3.4580 LDB: ============= START OF LOAD BALANCING ============== 61087.2 LDB: ============== END OF LOAD BALANCING =============== 61087.2 LDB: =============== DONE WITH MIGRATION ================ 61087.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61087.5 LDB: Largest compute 458 load 0.042192 is 12.9% of average load 0.327781 LDB: Average compute 0.011194 is 3.4% of average load 0.327781 LDB: TIME 61087.5 LOAD: AVG 0.327781 MAX 0.350428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61087.5 LOAD: AVG 0.327781 MAX 0.350428 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61087.5 LOAD: AVG 0.327781 MAX 0.344881 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61087.5 LDB: =============== DONE WITH MIGRATION ================ 61087.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45273000 -439.797 153.045 62.8595 153.045 160.311 11.3497 62.8595 11.3497 519.757 GPRESSURE: 45273000 -493.294 100.115 125.638 151.558 299.985 42.4612 216.36 158.016 467.575 PRESSAVG: 45273000 -16.8593 14.2327 -14.8245 14.2327 -1.43872 -36.7005 -14.8245 -36.7005 21.8255 GPRESSAVG: 45273000 -16.7733 14.0748 -16.053 13.1157 -1.68705 -37.1799 -13.6857 -37.3616 19.8776 TIMING: 45273000 CPU: 61085.6, 0.00919602/step Wall: 61085.6, 0.00919603/step, 12.0749 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45273000 1894.1625 10359.3114 6888.6045 89.1058 -81317.2659 651.3190 0.0000 0.0000 24423.5563 -37011.2062 310.3777 -61434.7625 -36828.3816 310.3235 80.0905 91.4221 351307.0192 1.1758 0.4724 PRESSURE: 45273500 -479.144 -284.365 -146.961 -284.365 -457.99 -69.9377 -146.961 -69.9377 -530.722 GPRESSURE: 45273500 -440.46 -328.413 -74.691 -137.89 -410.675 -45.5558 -84.3339 -85.212 -569.601 PRESSAVG: 45273500 -2.74334 -1.78025 28.3079 -1.78025 -10.4548 -15.8584 28.3079 -15.8584 -18.5014 GPRESSAVG: 45273500 -1.59077 -0.716484 29.5457 -2.02913 -13.0298 -14.6595 26.095 -17.7856 -17.3915 TIMING: 45273500 CPU: 61090.2, 0.00923824/step Wall: 61090.2, 0.00923824/step, 12.129 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45273500 1984.2994 10493.6852 6837.0701 92.2166 -81309.7292 643.2687 0.0000 0.0000 24221.7655 -37037.4236 307.8133 -61259.1891 -36855.0743 310.4583 -489.2856 -473.5787 352391.5776 -10.5665 -10.6707 PRESSURE: 45274000 -58.6803 -158.825 -124.315 -158.825 105.393 8.37335 -124.315 8.37335 233.734 GPRESSURE: 45274000 -62.5772 -266.585 -214.995 33.9829 64.2655 -106.34 -73.8948 156.35 311.664 PRESSAVG: 45274000 -9.68471 20.4929 33.7865 20.4929 5.84111 -30.3913 33.7865 -30.3913 1.91845 GPRESSAVG: 45274000 -9.97996 18.9607 32.6863 21.3628 5.84834 -30.0265 33.9687 -29.7195 1.33494 TIMING: 45274000 CPU: 61094.9, 0.00924298/step Wall: 61094.9, 0.00924298/step, 12.134 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45274000 1891.6742 10560.2341 6853.9979 86.2879 -81086.4179 418.4527 0.0000 0.0000 24276.8388 -36998.9324 308.5132 -61275.7711 -36827.1214 310.0114 93.4824 104.4508 352103.4203 -0.6417 -0.9322 PRESSURE: 45274500 -367.163 262.93 213.227 262.93 -463.828 27.0049 213.227 27.0049 5.92747 GPRESSURE: 45274500 -312.307 228.19 249.237 292.915 -341.469 134.4 34.3055 84.9589 -40.1048 PRESSAVG: 45274500 55.9183 -48.0473 21.1091 -48.0473 -55.2092 18.3763 21.1091 18.3763 -6.99365 GPRESSAVG: 45274500 55.6649 -49.2462 22.2133 -46.9126 -57.6392 17.5044 22.3686 19.0542 -7.45832 TIMING: 45274500 CPU: 61099.5, 0.00929105/step Wall: 61099.5, 0.00929105/step, 12.1958 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45274500 1963.1687 10502.5520 6882.3927 81.3830 -81280.7746 514.4833 0.0000 0.0000 24393.3609 -36943.4340 309.9940 -61336.7949 -36774.0648 310.0638 -275.0209 -231.2937 350219.7926 -2.0949 -3.1442 LDB: ============= START OF LOAD BALANCING ============== 61102 LDB: ============== END OF LOAD BALANCING =============== 61102 LDB: =============== DONE WITH MIGRATION ================ 61102 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61102.4 LDB: Largest compute 454 load 0.041900 is 12.7% of average load 0.329617 LDB: Average compute 0.011225 is 3.4% of average load 0.329617 LDB: TIME 61102.4 LOAD: AVG 0.329617 MAX 0.356299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61102.4 LOAD: AVG 0.329617 MAX 0.356299 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61102.4 LOAD: AVG 0.329617 MAX 0.346998 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61102.4 LDB: =============== DONE WITH MIGRATION ================ 61102.4 Info: useSync: 1 useProxySync: 0 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 640.04 28.6684 64.9503 28.6684 -164.372 501.07 64.9503 501.07 -351.445 GPRESSURE: 45275000 563.968 77.8467 108.062 185.14 -29.7701 294.773 5.03257 463.451 -269.837 PRESSAVG: 45275000 -54.1461 33.3611 -24.3746 33.3611 40.3362 21.3448 -24.3746 21.3448 3.01297 GPRESSAVG: 45275000 -54.1307 33.7056 -26.2065 34.2856 41.8615 23.4357 -22.943 19.1325 6.17692 TIMING: 45275000 CPU: 61104.2, 0.00934407/step Wall: 61104.2, 0.00934407/step, 12.2641 hours remaining, 3914.191406 MB of memory 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 1917.1098 10463.5183 6881.4348 89.5045 -81727.4752 766.5268 0.0000 0.0000 24522.1932 -37087.1878 311.6312 -61609.3810 -36911.3744 310.8112 41.4077 88.1204 350125.4624 -3.5990 -2.0308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45275000 PRESSURE: 45275500 2.13971 -34.1356 -136.976 -34.1356 493.922 -15.7142 -136.976 -15.7142 -251.699 GPRESSURE: 45275500 19.8873 80.2236 -196.203 26.2976 418.956 95.0754 -56.6247 65.348 -167.055 PRESSAVG: 45275500 -29.4814 -12.2451 13.4594 -12.2451 -21.2386 -20.9167 13.4594 -20.9167 -5.20387 GPRESSAVG: 45275500 -27.2934 -13.7285 12.9229 -14.1952 -21.8821 -20.9159 12.8087 -19.7679 -5.94018 TIMING: 45275500 CPU: 61108.8, 0.00923422/step Wall: 61108.8, 0.00923422/step, 12.1186 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45275500 1851.7118 10352.7585 6858.2818 80.2676 -81422.9766 700.3466 0.0000 0.0000 24362.5633 -37217.0471 309.6026 -61579.6104 -37041.7940 308.4215 81.4542 90.5960 350390.0161 -18.6413 -18.3719 PRESSURE: 45276000 -567.185 159.448 -74.2955 159.448 -147.399 52.27 -74.2955 52.27 -625.903 GPRESSURE: 45276000 -536.311 148.736 -31.2273 49.3209 -101.216 32.9096 -111.265 39.2173 -646.631 PRESSAVG: 45276000 -53.0196 -14.8927 61.1564 -14.8927 -3.61183 -4.21369 61.1564 -4.21369 -1.01638 GPRESSAVG: 45276000 -54.7421 -14.8006 59.56 -14.4924 -4.66927 -5.14574 60.1953 -5.34115 -0.400718 TIMING: 45276000 CPU: 61113.4, 0.00923961/step Wall: 61113.4, 0.00923961/step, 12.1244 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45276000 1965.5196 10277.8810 6888.6113 92.7679 -81378.8316 655.4143 0.0000 0.0000 24445.7659 -37052.8715 310.6600 -61498.6375 -36868.7608 309.3774 -446.8288 -428.0524 352007.3929 -19.2159 -19.9374 LDB: ============= START OF LOAD BALANCING ============== 61116.8 LDB: ============== END OF LOAD BALANCING =============== 61116.8 LDB: =============== DONE WITH MIGRATION ================ 61116.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61117.2 LDB: Largest compute 1184 load 0.044412 is 13.5% of average load 0.328124 LDB: Average compute 0.011170 is 3.4% of average load 0.328124 LDB: TIME 61117.2 LOAD: AVG 0.328124 MAX 0.355751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61117.2 LOAD: AVG 0.328124 MAX 0.355751 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61117.2 LOAD: AVG 0.328124 MAX 0.345664 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61117.2 LDB: =============== DONE WITH MIGRATION ================ 61117.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45276500 -258.198 4.72438 -275.034 4.72438 148.959 263.879 -275.034 263.879 632.935 GPRESSURE: 45276500 -274.216 -123.227 -255.594 64.0357 209.363 248.946 -345.495 155.28 564.153 PRESSAVG: 45276500 27.5812 29.7513 7.40308 29.7513 -74.6367 -38.6249 7.40308 -38.6249 23.6953 GPRESSAVG: 45276500 27.4445 29.3957 7.30458 25.1848 -74.9596 -38.1539 5.94643 -39.3512 22.6927 TIMING: 45276500 CPU: 61118.1, 0.00926712/step Wall: 61118.1, 0.00926712/step, 12.1592 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45276500 1941.6882 10580.3849 6898.6031 84.5514 -81424.1216 632.0681 0.0000 0.0000 24462.1176 -36824.7083 310.8678 -61286.8258 -36641.5383 310.9142 174.5656 166.4335 351061.1484 -7.7867 -8.2741 PRESSURE: 45277000 -159.862 254.752 -4.136 254.752 -125.563 80.1103 -4.136 80.1103 630.261 GPRESSURE: 45277000 -186.245 219.894 -32.7683 258.884 30.995 12.6998 83.7589 193.526 547.09 PRESSAVG: 45277000 -79.0458 38.9716 64.3715 38.9716 40.8583 9.37797 64.3715 9.37797 -16.4842 GPRESSAVG: 45277000 -78.1731 38.3147 63.1499 38.3559 42.4303 7.88881 63.088 10.5352 -16.3154 TIMING: 45277000 CPU: 61122.7, 0.00931845/step Wall: 61122.7, 0.00931845/step, 12.2253 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45277000 1841.2027 10412.5713 6919.7670 86.1021 -80949.0144 419.3097 0.0000 0.0000 24379.5562 -36890.5056 309.8186 -61270.0617 -36722.2983 311.4402 114.9456 130.6134 350782.1963 -18.2239 -17.3527 PRESSURE: 45277500 473.718 5.49558 39.2451 5.49558 281.9 4.07406 39.2451 4.07406 -411.732 GPRESSURE: 45277500 416.365 -35.347 24.3904 113.409 224.441 -6.83717 -102.337 45.3655 -219.245 PRESSAVG: 45277500 41.6296 -3.85318 70.6015 -3.85318 -35.5416 30.9635 70.6015 30.9635 2.32558 GPRESSAVG: 45277500 40.1303 -6.21098 71.5366 -3.69749 -37.3076 31.6546 70.8038 31.846 2.76892 TIMING: 45277500 CPU: 61127.4, 0.00932579/step Wall: 61127.4, 0.00932579/step, 12.2336 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45277500 1899.4470 10344.9805 6871.2389 91.1366 -81114.6593 576.5567 0.0000 0.0000 24487.4558 -36843.8437 311.1898 -61331.2995 -36656.0591 311.4520 114.6288 140.5204 350626.3511 2.8045 1.8639 LDB: ============= START OF LOAD BALANCING ============== 61131.7 LDB: ============== END OF LOAD BALANCING =============== 61131.7 LDB: =============== DONE WITH MIGRATION ================ 61131.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61132.1 LDB: Largest compute 3083 load 0.044015 is 13.4% of average load 0.327873 LDB: Average compute 0.011166 is 3.4% of average load 0.327873 LDB: TIME 61132.1 LOAD: AVG 0.327873 MAX 0.360837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61132.1 LOAD: AVG 0.327873 MAX 0.360837 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61132.1 LOAD: AVG 0.327873 MAX 0.345648 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61132.1 LDB: =============== DONE WITH MIGRATION ================ 61132.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45278000 -250.232 -33.1247 -95.5203 -33.1247 -231.803 -212.085 -95.5203 -212.085 -343.343 GPRESSURE: 45278000 -239.075 23.0911 -73.1933 -54.1446 -27.727 -71.9777 43.4192 -153.935 -408.017 PRESSAVG: 45278000 -57.6736 34.2039 89.9563 34.2039 -17.284 -86.3091 89.9563 -86.3091 -13.6121 GPRESSAVG: 45278000 -56.3873 36.5958 88.8223 33.6454 -17.5946 -87.1151 89.1831 -87.7529 -14.3304 TIMING: 45278000 CPU: 61132, 0.00931089/step Wall: 61132, 0.00931089/step, 12.2128 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45278000 1891.4202 10377.2548 6928.9543 93.5257 -81220.1633 415.6909 0.0000 0.0000 24401.5621 -37111.7551 310.0982 -61513.3172 -36924.8687 310.7104 -275.1261 -224.9394 350445.4459 -29.5233 -29.4374 PRESSURE: 45278500 101.72 -213.28 49.06 -213.28 -127.188 -256.709 49.06 -256.709 -682.666 GPRESSURE: 45278500 -23.5989 -230.365 -52.194 -112.611 -7.59138 -192.852 -158.786 -257.507 -698.872 PRESSAVG: 45278500 -51.6672 19.4497 33.899 19.4497 33.1104 -31.5569 33.899 -31.5569 9.70152 GPRESSAVG: 45278500 -51.3367 19.8269 33.8866 20.6612 34.9646 -32.1249 33.9764 -31.0719 8.24485 TIMING: 45278500 CPU: 61136.6, 0.00921771/step Wall: 61136.6, 0.00921771/step, 12.0893 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45278500 1872.6692 10325.9139 6900.5275 92.6234 -81329.3860 409.8365 0.0000 0.0000 24381.3376 -37346.4778 309.8412 -61727.8154 -37164.1143 309.8454 -236.0447 -243.3541 349640.4831 -2.9518 -2.7091 PRESSURE: 45279000 -9.45061 -54.3355 193.105 -54.3355 251.624 -231.384 193.105 -231.384 213.177 GPRESSURE: 45279000 -11.8189 48.987 111.267 -65.1227 180.617 -176.386 216.856 -286.177 360.832 PRESSAVG: 45279000 14.2707 -3.45754 32.3152 -3.45754 -2.11851 35.9755 32.3152 35.9755 13.2464 GPRESSAVG: 45279000 12.4415 -3.28521 31.3042 -5.14785 -3.42107 36.3128 33.1564 34.9993 13.8148 TIMING: 45279000 CPU: 61141.3, 0.00926823/step Wall: 61141.3, 0.00926823/step, 12.1542 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45279000 1916.1318 10294.7867 6817.3976 97.3076 -81397.7192 512.9800 0.0000 0.0000 24426.1362 -37332.9792 310.4105 -61759.1154 -37157.8706 308.5025 151.7836 176.5437 348918.2757 8.4662 7.6118 LDB: ============= START OF LOAD BALANCING ============== 61146.5 LDB: ============== END OF LOAD BALANCING =============== 61146.5 LDB: =============== DONE WITH MIGRATION ================ 61146.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61146.9 LDB: Largest compute 3083 load 0.042241 is 12.8% of average load 0.330743 LDB: Average compute 0.011272 is 3.4% of average load 0.330743 LDB: TIME 61146.9 LOAD: AVG 0.330743 MAX 0.35448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61146.9 LOAD: AVG 0.330743 MAX 0.35448 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61146.9 LOAD: AVG 0.330743 MAX 0.34867 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61146.9 LDB: =============== DONE WITH MIGRATION ================ 61146.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45279500 367.897 -21.759 94.058 -21.759 568.039 138.22 94.058 138.22 -208.91 GPRESSURE: 45279500 412.355 108.755 -25.1803 17.6381 578.559 300.849 -135.351 229.843 -188.883 PRESSAVG: 45279500 11.8222 6.22973 17.9766 6.22973 36.1006 -80.4687 17.9766 -80.4687 -11.6752 GPRESSAVG: 45279500 12.8114 6.91627 17.5325 4.44906 36.7095 -81.3976 18.5919 -78.3821 -11.6253 TIMING: 45279500 CPU: 61145.9, 0.00923792/step Wall: 61145.9, 0.00923792/step, 12.1132 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45279500 1885.0757 10464.0652 6820.5631 90.4516 -81848.9364 746.0779 0.0000 0.0000 24275.9153 -37566.7877 308.5015 -61842.7030 -37396.6128 309.6311 242.3417 267.3435 348912.4047 12.0825 12.6319 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 -38.9117 -148.572 -134.243 -148.572 -162.605 209.406 -134.243 209.406 -306.799 GPRESSURE: 45280000 41.4706 -31.8246 -185.584 -111.66 -165.721 200.458 -304.909 285.637 -366.079 PRESSAVG: 45280000 -21.7129 -46.0719 4.05976 -46.0719 12.5924 -22.3564 4.05976 -22.3564 -9.86164 GPRESSAVG: 45280000 -20.1594 -46.5979 3.47279 -43.8882 10.368 -20.6142 2.43659 -21.9687 -9.21267 TIMING: 45280000 CPU: 61150.5, 0.00927273/step Wall: 61150.5, 0.00927273/step, 12.1576 hours remaining, 3914.191406 MB of memory 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 1887.8998 10367.4836 6878.6434 82.4579 -81674.7582 611.7927 0.0000 0.0000 24321.7052 -37524.7756 309.0834 -61846.4808 -37340.7865 308.4798 -169.4384 -163.4432 349863.2647 -6.3274 -6.3347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45280000 PRESSURE: 45280500 -326.677 352.417 -40.3202 352.417 183.346 130.125 -40.3202 130.125 267.453 GPRESSURE: 45280500 -239.388 249.676 -134.041 271.45 188.522 89.4798 -99.7125 204.968 204.614 PRESSAVG: 45280500 -38.0772 -19.53 -37.2543 -19.53 53.6527 -20.4204 -37.2543 -20.4204 -24.7796 GPRESSAVG: 45280500 -37.8449 -18.0804 -36.9277 -21.1861 53.9512 -22.6709 -36.2518 -20.0564 -23.3398 TIMING: 45280500 CPU: 61155.2, 0.00928134/step Wall: 61155.2, 0.00928134/step, 12.1676 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45280500 1886.0885 10455.3183 6859.7536 94.8621 -81318.1153 509.5250 0.0000 0.0000 24335.8205 -37176.7473 309.2628 -61512.5679 -37004.0733 308.7423 41.3739 51.2495 350597.7352 -3.0680 -2.4112 LDB: ============= START OF LOAD BALANCING ============== 61161.3 LDB: ============== END OF LOAD BALANCING =============== 61161.3 LDB: =============== DONE WITH MIGRATION ================ 61161.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61161.7 LDB: Largest compute 454 load 0.042044 is 12.8% of average load 0.329304 LDB: Average compute 0.011242 is 3.4% of average load 0.329304 LDB: TIME 61161.7 LOAD: AVG 0.329304 MAX 0.353084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61161.7 LOAD: AVG 0.329304 MAX 0.353084 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61161.7 LOAD: AVG 0.329304 MAX 0.34706 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61161.7 LDB: =============== DONE WITH MIGRATION ================ 61161.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45281000 -79.8243 22.9932 7.55545 22.9932 12.6839 -112.027 7.55545 -112.027 51.3861 GPRESSURE: 45281000 -114.39 -4.12941 -74.9145 77.2898 123.15 -144.344 171.03 -7.6196 65.9517 PRESSAVG: 45281000 -21.0236 -11.4371 -4.88268 -11.4371 38.8505 -73.3995 -4.88268 -73.3995 8.16658 GPRESSAVG: 45281000 -21.7151 -10.0141 -5.45825 -10.0478 38.5363 -72.9167 -4.59305 -72.6399 8.9505 TIMING: 45281000 CPU: 61159.8, 0.00929919/step Wall: 61159.8, 0.00929919/step, 12.1897 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45281000 1930.3580 10448.0836 6837.2515 94.3663 -81878.3344 769.1225 0.0000 0.0000 24208.8712 -37590.2813 307.6495 -61799.1525 -37417.9755 308.6831 -5.2514 24.9038 349248.8211 8.6645 8.5906 PRESSURE: 45281500 23.9226 -106.12 -132.717 -106.12 -414.034 2.25292 -132.717 2.25292 -77.2395 GPRESSURE: 45281500 -53.6512 208.233 -62.3475 -155.657 -237.019 89.2412 -230.304 2.47021 -107.659 PRESSAVG: 45281500 -15.5803 -19.2982 17.922 -19.2982 -19.3382 -81.3882 17.922 -81.3882 3.13997 GPRESSAVG: 45281500 -16.4404 -18.2012 16.0496 -18.3016 -18.9571 -81.2706 17.3178 -80.6738 2.10988 TIMING: 45281500 CPU: 61164.4, 0.00925232/step Wall: 61164.4, 0.00925232/step, 12.127 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45281500 1898.9419 10428.0673 6845.8176 84.8531 -81607.2766 485.9994 0.0000 0.0000 24214.4187 -37649.1786 307.7200 -61863.5973 -37462.7445 308.9575 -155.7836 -132.7764 350639.2149 -10.5928 -11.0959 PRESSURE: 45282000 61.4395 157.117 63.4146 157.117 -259.753 115.708 63.4146 115.708 -89.6322 GPRESSURE: 45282000 19.9737 224.37 -36.8817 13.9347 -151.005 321.502 94.8664 232.181 -40.3833 PRESSAVG: 45282000 13.6936 -15.3173 27.388 -15.3173 -25.8889 -64.8555 27.388 -64.8555 18.5365 GPRESSAVG: 45282000 13.4542 -13.9217 28.3636 -17.4123 -27.1002 -62.9653 27.6067 -64.2753 18.2464 TIMING: 45282000 CPU: 61169.1, 0.00925701/step Wall: 61169.1, 0.00925701/step, 12.1318 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45282000 1913.8556 10341.7673 6920.6957 90.7740 -81675.0151 590.6568 0.0000 0.0000 24368.2718 -37448.9938 309.6752 -61817.2657 -37270.2546 309.3800 -95.9819 -57.1382 349896.3165 2.1138 1.5335 PRESSURE: 45282500 -13.5611 -382.613 -37.4914 -382.613 -17.1666 295.835 -37.4914 295.835 202.722 GPRESSURE: 45282500 43.1208 -274.306 -246.064 -264.201 41.6448 266.663 164.543 239.253 195.424 PRESSAVG: 45282500 28.5633 -43.036 37.1122 -43.036 -20.9754 6.75714 37.1122 6.75714 25.6875 GPRESSAVG: 45282500 28.7725 -44.835 37.0944 -42.3083 -21.213 4.96491 36.2615 4.6692 25.3988 TIMING: 45282500 CPU: 61173.7, 0.00927144/step Wall: 61173.7, 0.00927144/step, 12.1495 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45282500 1873.2575 10269.9734 6835.2122 87.4273 -81529.0685 618.3629 0.0000 0.0000 23987.6148 -37857.2204 304.8377 -61844.8352 -37676.2098 308.1936 57.3315 93.3964 349214.3403 11.0918 10.9861 LDB: ============= START OF LOAD BALANCING ============== 61176.2 LDB: ============== END OF LOAD BALANCING =============== 61176.2 LDB: =============== DONE WITH MIGRATION ================ 61176.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61176.5 LDB: Largest compute 1404 load 0.043481 is 13.2% of average load 0.329169 LDB: Average compute 0.011215 is 3.4% of average load 0.329169 LDB: TIME 61176.6 LOAD: AVG 0.329169 MAX 0.350973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61176.6 LOAD: AVG 0.329169 MAX 0.350973 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61176.6 LOAD: AVG 0.329169 MAX 0.346567 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61176.6 LDB: =============== DONE WITH MIGRATION ================ 61176.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45283000 60.4231 -206.635 92.8712 -206.635 -273.984 206.892 92.8712 206.892 -548.198 GPRESSURE: 45283000 -21.2281 -73.7653 77.1328 -97.7604 -86.6023 365.646 161.464 152.898 -619.792 PRESSAVG: 45283000 44.802 -0.902735 4.09382 -0.902735 -35.44 -46.0288 4.09382 -46.0288 5.0822 GPRESSAVG: 45283000 44.1394 -1.07574 4.83117 0.0952629 -33.9665 -47.6428 2.91739 -46.6323 2.39581 TIMING: 45283000 CPU: 61178.3, 0.00924404/step Wall: 61178.3, 0.00924404/step, 12.1123 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45283000 1897.9837 10340.0061 6831.6623 83.0340 -81517.0424 487.2489 0.0000 0.0000 24097.4367 -37779.6707 306.2334 -61877.1074 -37600.0898 306.3836 -253.9196 -242.5409 351099.4780 4.8147 4.1896 PRESSURE: 45283500 126.145 43.3333 261.891 43.3333 -256.936 -199.781 261.891 -199.781 180.136 GPRESSURE: 45283500 69.1569 59.4441 242.665 6.73223 -197.499 53.6408 277.182 -294.861 293.14 PRESSAVG: 45283500 -13.7001 41.9582 -5.22551 41.9582 -25.7604 -51.4337 -5.22551 -51.4337 -12.6184 GPRESSAVG: 45283500 -13.6446 39.7276 -5.0399 43.5488 -26.2861 -50.9702 -5.36222 -49.8752 -12.5166 TIMING: 45283500 CPU: 61183, 0.00927794/step Wall: 61183, 0.00927794/step, 12.1554 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45283500 1941.2089 10346.0571 6891.6012 95.9894 -81734.3458 690.4233 0.0000 0.0000 24090.1945 -37678.8713 306.1413 -61769.0658 -37500.3082 307.5746 16.4483 54.9326 350398.1036 -17.3596 -17.4824 PRESSURE: 45284000 -170.436 32.0814 170.44 32.0814 -369.182 480.627 170.44 480.627 -529.723 GPRESSURE: 45284000 -129.917 25.2133 125.72 -49.4151 -486.792 464.384 65.2885 422.184 -349.381 PRESSAVG: 45284000 -19.8257 48.5084 28.6879 48.5084 20.454 29.3906 28.6879 29.3906 20.565 GPRESSAVG: 45284000 -20.851 48.314 29.9515 46.5727 20.4925 29.0047 26.1892 30.4103 21.939 TIMING: 45284000 CPU: 61187.6, 0.00921898/step Wall: 61187.6, 0.00921898/step, 12.0769 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45284000 1929.8270 10466.2576 6835.9020 79.8621 -81635.9310 553.6845 0.0000 0.0000 24425.6543 -37344.7435 310.4044 -61770.3978 -37168.9192 308.5997 -356.4467 -322.0301 350868.8329 7.0644 7.1935 LDB: ============= START OF LOAD BALANCING ============== 61191 LDB: ============== END OF LOAD BALANCING =============== 61191 LDB: =============== DONE WITH MIGRATION ================ 61191 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61191.3 LDB: Largest compute 454 load 0.042907 is 13.0% of average load 0.328853 LDB: Average compute 0.011205 is 3.4% of average load 0.328853 LDB: TIME 61191.3 LOAD: AVG 0.328853 MAX 0.357533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61191.3 LOAD: AVG 0.328853 MAX 0.357533 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61191.3 LOAD: AVG 0.328853 MAX 0.346669 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61191.4 LDB: =============== DONE WITH MIGRATION ================ 61191.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45284500 -17.332 -232.525 78.2816 -232.525 95.1934 278.799 78.2816 278.799 -297.769 GPRESSURE: 45284500 102.87 21.6051 113.384 -168.584 59.2225 249.124 105.343 37.1234 -301.457 PRESSAVG: 45284500 56.0297 -21.6662 -46.7025 -21.6662 -29.0951 -67.4194 -46.7025 -67.4194 9.24244 GPRESSAVG: 45284500 57.8008 -21.6635 -48.5404 -24.798 -29.0583 -67.145 -44.2475 -67.2124 7.78781 TIMING: 45284500 CPU: 61192.2, 0.00926001/step Wall: 61192.2, 0.00926001/step, 12.1293 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45284500 1903.8470 10532.8891 6927.8557 91.1961 -81246.0788 554.5950 0.0000 0.0000 24443.2886 -36792.4074 310.6285 -61235.6960 -36609.3780 310.8833 -73.3024 -46.4549 351105.1807 12.0590 12.1768 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 1.06095 -100.465 137.168 -100.465 -194.194 -178.62 137.168 -178.62 -225.757 GPRESSURE: 45285000 60.2022 -90.4206 -25.4537 -141.937 -219.756 -194.562 69.3641 -228.812 -280.016 PRESSAVG: 45285000 20.3088 44.2719 -56.8899 44.2719 44.2592 -48.0635 -56.8899 -48.0635 29.9657 GPRESSAVG: 45285000 20.8425 44.2804 -58.9297 44.6551 43.9628 -47.9065 -57.5131 -49.1147 31.3557 TIMING: 45285000 CPU: 61196.8, 0.00926356/step Wall: 61196.8, 0.00926356/step, 12.1327 hours remaining, 3914.191406 MB of memory 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 1893.8707 10368.9394 6913.5603 98.1023 -81438.7119 354.8484 0.0000 0.0000 24338.0973 -37471.2934 309.2917 -61809.3906 -37290.2501 310.8784 -139.6301 -146.5233 349523.1528 31.5112 32.0537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45285000 PRESSURE: 45285500 -310.847 14.0021 -321.214 14.0021 280.601 422.098 -321.214 422.098 641.13 GPRESSURE: 45285500 20.1556 -145.321 -218.891 13.85 49.0258 531.907 -296.614 292.979 612.616 PRESSAVG: 45285500 -23.3748 14.6793 17.7282 14.6793 16.9949 -23.4244 17.7282 -23.4244 -18.4523 GPRESSAVG: 45285500 -22.7074 13.7784 17.4422 15.3192 17.3131 -23.617 16.7381 -23.2437 -19.7233 TIMING: 45285500 CPU: 61201.5, 0.0092889/step Wall: 61201.5, 0.0092889/step, 12.1646 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45285500 1922.9313 10447.7135 6916.0663 92.2407 -81487.6758 491.2692 0.0000 0.0000 24525.0514 -37092.4035 311.6675 -61617.4549 -36899.1123 309.8868 203.6280 227.2660 349406.9953 -8.2774 -8.3726 LDB: ============= START OF LOAD BALANCING ============== 61205.8 LDB: ============== END OF LOAD BALANCING =============== 61205.8 LDB: =============== DONE WITH MIGRATION ================ 61205.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61206.2 LDB: Largest compute 1140 load 0.043039 is 13.1% of average load 0.329004 LDB: Average compute 0.011229 is 3.4% of average load 0.329004 LDB: TIME 61206.2 LOAD: AVG 0.329004 MAX 0.356506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61206.2 LOAD: AVG 0.329004 MAX 0.356506 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61206.2 LOAD: AVG 0.329004 MAX 0.346597 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61206.2 LDB: =============== DONE WITH MIGRATION ================ 61206.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45286000 294.318 75.5523 318.509 75.5523 242.83 -108.749 318.509 -108.749 561.779 GPRESSURE: 45286000 237.74 141.928 330.534 70.6462 225.128 -152.724 313.192 -165.588 643.882 PRESSAVG: 45286000 59.4942 -17.7602 32.1178 -17.7602 -32.4131 4.66359 32.1178 4.66359 -11.6085 GPRESSAVG: 45286000 58.865 -17.0302 32.2624 -19.8867 -29.8609 4.7538 34.7052 1.84574 -11.5452 TIMING: 45286000 CPU: 61206.1, 0.00926405/step Wall: 61206.1, 0.00926405/step, 12.1308 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45286000 1869.6456 10450.1448 6865.1726 101.8299 -81510.7898 693.7533 0.0000 0.0000 24344.7291 -37185.5145 309.3760 -61530.2436 -37000.3645 310.5156 366.3090 368.9166 350749.4575 5.1575 5.8196 PRESSURE: 45286500 686.978 128.014 33.0941 128.014 55.9188 -19.6949 33.0941 -19.6949 146.216 GPRESSURE: 45286500 744.428 235.97 -100.397 196.229 91.9937 -20.3437 27.2519 89.6256 110.762 PRESSAVG: 45286500 52.9811 -28.3333 39.5154 -28.3333 -25.8607 22.3943 39.5154 22.3943 -15.8114 GPRESSAVG: 45286500 52.6103 -28.686 37.806 -23.9177 -25.5362 21.3552 41.9127 25.0271 -16.6148 TIMING: 45286500 CPU: 61210.8, 0.00929542/step Wall: 61210.8, 0.00929542/step, 12.1705 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45286500 1937.4587 10485.4430 6908.2372 84.5398 -81657.2421 610.4247 0.0000 0.0000 24471.8954 -37159.2433 310.9920 -61631.1388 -36986.1353 309.8951 296.3708 315.7276 349090.5717 3.7696 3.4864 PRESSURE: 45287000 -120.48 -234.051 -158.225 -234.051 169.19 -19.768 -158.225 -19.768 458.563 GPRESSURE: 45287000 -127.471 51.025 -9.81688 -185.086 315.001 9.51981 -200.248 -293.95 403.25 PRESSAVG: 45287000 -20.7984 3.15989 -1.37116 3.15989 -36.737 34.4345 -1.37116 34.4345 18.2655 GPRESSAVG: 45287000 -19.441 4.42533 -2.59605 2.5333 -36.9312 35.7778 -2.41519 33.8903 18.7915 TIMING: 45287000 CPU: 61215.4, 0.00922898/step Wall: 61215.4, 0.00922898/step, 12.0823 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45287000 1914.8727 10450.9768 6840.1731 84.6481 -81392.4072 638.6165 0.0000 0.0000 24571.5270 -36891.5931 312.2582 -61463.1200 -36706.4155 311.0509 169.0910 196.9265 350434.1793 -13.0899 -12.5269 LDB: ============= START OF LOAD BALANCING ============== 61220.6 LDB: ============== END OF LOAD BALANCING =============== 61220.6 LDB: =============== DONE WITH MIGRATION ================ 61220.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61221 LDB: Largest compute 3084 load 0.043253 is 13.2% of average load 0.327922 LDB: Average compute 0.011203 is 3.4% of average load 0.327922 LDB: TIME 61221 LOAD: AVG 0.327922 MAX 0.351504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61221 LOAD: AVG 0.327922 MAX 0.351504 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61221 LOAD: AVG 0.327922 MAX 0.345649 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61221 LDB: =============== DONE WITH MIGRATION ================ 61221 Info: useSync: 1 useProxySync: 0 PRESSURE: 45287500 44.8966 1.11369 129.907 1.11369 -265.776 -183.202 129.907 -183.202 255.542 GPRESSURE: 45287500 -43.4824 -94.0963 64.174 135.478 -156.303 -363.506 12.4488 103.611 281.521 PRESSAVG: 45287500 21.9075 76.1138 -21.496 76.1138 -94.1017 4.66004 -21.496 4.66004 -4.85959 GPRESSAVG: 45287500 22.4469 74.2878 -20.8809 76.8834 -94.1974 5.50569 -21.5074 3.2492 -4.57377 TIMING: 45287500 CPU: 61220, 0.00923124/step Wall: 61220, 0.00923124/step, 12.084 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45287500 1949.2080 10359.6350 6920.6853 78.6756 -81503.4907 618.7064 0.0000 0.0000 24451.0462 -37125.5341 310.7271 -61576.5803 -36948.6232 309.3405 11.5541 27.2452 350785.7226 -25.6846 -25.4414 PRESSURE: 45288000 -94.1826 -99.1037 250.106 -99.1037 -41.334 -239.699 250.106 -239.699 -592.361 GPRESSURE: 45288000 38.4009 -127.749 303.688 -146.633 -26.2723 -180.264 383.931 -162.199 -601.445 PRESSAVG: 45288000 61.4121 -3.33707 15.8121 -3.33707 -50.9995 33.3023 15.8121 33.3023 -19.8685 GPRESSAVG: 45288000 61.6235 -2.98948 15.9182 -4.65858 -51.1387 33.6692 16.6558 34.4971 -21.0357 TIMING: 45288000 CPU: 61224.6, 0.00924838/step Wall: 61224.6, 0.00924838/step, 12.1051 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45288000 1956.0457 10491.2404 6863.3057 97.7364 -81397.5535 571.1129 0.0000 0.0000 24378.6907 -37039.4217 309.8076 -61418.1124 -36867.2305 309.4738 -242.6258 -196.4390 349891.4934 -3.1520 -3.5170 PRESSURE: 45288500 -553.904 -374.645 -92.9123 -374.645 -390.129 -392.437 -92.9123 -392.437 -262.945 GPRESSURE: 45288500 -410.177 -255.81 -66.5794 -149.525 -466.453 -373.332 27.7265 -301.558 -286.623 PRESSAVG: 45288500 14.5265 -19.8765 -12.3246 -19.8765 -43.0209 18.4142 -12.3246 18.4142 -27.7761 GPRESSAVG: 45288500 14.8795 -17.7834 -12.4796 -20.4332 -43.5572 18.8016 -11.3698 17.9711 -28.1573 TIMING: 45288500 CPU: 61229.2, 0.00921111/step Wall: 61229.2, 0.00921111/step, 12.055 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45288500 1940.6821 10438.0323 6942.8787 88.4851 -81296.2180 686.7180 0.0000 0.0000 24470.0207 -36729.4010 310.9682 -61199.4217 -36546.7205 310.4517 -402.3258 -387.7513 351766.2881 -18.7569 -18.9450 LDB: ============= START OF LOAD BALANCING ============== 61235.4 LDB: ============== END OF LOAD BALANCING =============== 61235.4 LDB: =============== DONE WITH MIGRATION ================ 61235.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61235.8 LDB: Largest compute 3083 load 0.045754 is 13.9% of average load 0.327993 LDB: Average compute 0.011200 is 3.4% of average load 0.327993 LDB: TIME 61235.8 LOAD: AVG 0.327993 MAX 0.354794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61235.8 LOAD: AVG 0.327993 MAX 0.354794 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61235.8 LOAD: AVG 0.327993 MAX 0.345763 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61235.8 LDB: =============== DONE WITH MIGRATION ================ 61235.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45289000 404.431 -77.5889 72.9304 -77.5889 -5.62414 39.3304 72.9304 39.3304 178.395 GPRESSURE: 45289000 336.751 -98.9659 56.6038 -17.0109 28.2959 154.052 53.0738 -129.767 229.774 PRESSAVG: 45289000 44.191 33.4441 20.4229 33.4441 -97.0475 -15.4106 20.4229 -15.4106 -0.825115 GPRESSAVG: 45289000 44.5967 32.1316 19.5403 33.2211 -96.5283 -17.5999 19.8789 -15.5865 -2.70567 TIMING: 45289000 CPU: 61233.9, 0.00928257/step Wall: 61233.9, 0.00928257/step, 12.1473 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45289000 1892.6630 10490.8258 6917.7783 103.4077 -81466.7320 757.6629 0.0000 0.0000 24422.9091 -36881.4853 310.3695 -61304.3944 -36709.9534 310.6598 192.4009 198.2736 351351.7578 -17.8939 -18.2124 PRESSURE: 45289500 41.353 -162.535 -14.8993 -162.535 -429.207 -74.1912 -14.8993 -74.1912 -64.5446 GPRESSURE: 45289500 59.6223 -271.103 50.7742 32.8396 -355.312 123.574 -121.97 -38.1885 -95.5 PRESSAVG: 45289500 86.6027 66.4235 -32.2662 66.4235 -103.229 18.2485 -32.2662 18.2485 6.00366 GPRESSAVG: 45289500 85.014 66.2519 -31.2456 65.7406 -102.291 18.0441 -33.5752 20.5831 9.28694 TIMING: 45289500 CPU: 61238.5, 0.0092307/step Wall: 61238.5, 0.00923069/step, 12.0781 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45289500 1920.8802 10455.7365 6938.3510 94.4901 -81366.7130 616.3504 0.0000 0.0000 24477.7795 -36863.1252 311.0668 -61340.9048 -36678.7999 311.1090 -150.7997 -130.3967 351202.6246 -3.5408 -2.6635 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 204.404 423.63 12.8631 423.63 152.787 3.17592 12.8631 3.17592 364.415 GPRESSURE: 45290000 284.684 296.085 -91.3867 502.711 149.007 173.47 -104.694 -95.1263 339.281 PRESSAVG: 45290000 89.8938 14.4289 -43.8213 14.4289 -63.4665 -27.3661 -43.8213 -27.3661 8.49956 GPRESSAVG: 45290000 89.8283 13.7123 -42.349 15.7499 -64.8563 -26.2299 -42.8151 -27.1463 9.69722 TIMING: 45290000 CPU: 61243.1, 0.00926392/step Wall: 61243.1, 0.00926393/step, 12.1203 hours remaining, 3914.191406 MB of memory 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 1826.3071 10310.8575 6930.5623 88.5272 -81485.5501 702.9586 0.0000 0.0000 24588.0253 -37038.3121 312.4678 -61626.3374 -36852.9746 310.8750 240.5355 257.6573 351095.8063 11.6423 11.5564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45290000 PRESSURE: 45290500 -300.191 20.942 172.97 20.942 -53.4135 19.2713 172.97 19.2713 -402.818 GPRESSURE: 45290500 -271.106 33.4556 161.802 -162.364 -146.258 -25.8792 43.0011 -168.751 -275.894 PRESSAVG: 45290500 -11.7891 6.30513 19.9782 6.30513 6.82181 -41.2449 19.9782 -41.2449 25.4127 GPRESSAVG: 45290500 -11.5316 5.92549 19.9223 8.90851 9.18318 -42.4912 19.2605 -43.2943 25.7036 TIMING: 45290500 CPU: 61247.8, 0.00931432/step Wall: 61247.8, 0.00931432/step, 12.1849 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45290500 1936.0313 10492.3671 6930.0215 93.0082 -81389.4502 497.0995 0.0000 0.0000 24518.9023 -36922.0203 311.5894 -61440.9225 -36745.9339 310.5799 -252.1407 -231.0858 349021.1842 6.8151 7.7851 LDB: ============= START OF LOAD BALANCING ============== 61250.2 LDB: ============== END OF LOAD BALANCING =============== 61250.2 LDB: =============== DONE WITH MIGRATION ================ 61250.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61250.6 LDB: Largest compute 238 load 0.041001 is 12.4% of average load 0.331719 LDB: Average compute 0.011275 is 3.4% of average load 0.331719 LDB: TIME 61250.6 LOAD: AVG 0.331719 MAX 0.361374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61250.6 LOAD: AVG 0.331719 MAX 0.361374 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61250.6 LOAD: AVG 0.331719 MAX 0.349109 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61250.6 LDB: =============== DONE WITH MIGRATION ================ 61250.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45291000 -272.332 180.863 -281.322 180.863 376.459 -98.2983 -281.322 -98.2983 -61.8763 GPRESSURE: 45291000 -309.938 196.769 -202.487 167.281 408.72 -155.098 -341.43 18.0611 9.57879 PRESSAVG: 45291000 9.9802 -44.5662 -43.4344 -44.5662 -55.3277 3.75188 -43.4344 3.75188 2.3441 GPRESSAVG: 45291000 9.06297 -43.3225 -45.5592 -44.3026 -56.0571 3.29712 -40.6039 5.6015 2.71015 TIMING: 45291000 CPU: 61252.4, 0.00932796/step Wall: 61252.4, 0.00932797/step, 12.2015 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45291000 1941.2116 10443.3546 6852.9618 98.7578 -81243.0023 561.9037 0.0000 0.0000 24600.1637 -36744.6490 312.6221 -61344.8127 -36561.8020 311.2257 14.0836 36.1202 350446.4491 -14.3345 -14.7613 PRESSURE: 45291500 -150.032 26.5563 266.99 26.5563 -403.337 167.915 266.99 167.915 -187.87 GPRESSURE: 45291500 -75.8026 208.719 369.954 179.126 -360.601 114.66 379.592 65.1961 -241.06 PRESSAVG: 45291500 38.8048 16.4811 22.8711 16.4811 -20.1536 16.5954 22.8711 16.5954 20.3798 GPRESSAVG: 45291500 39.191 16.1544 24.2891 16.3207 -18.7625 15.4608 20.9532 16.2481 20.3006 TIMING: 45291500 CPU: 61257.1, 0.00932987/step Wall: 61257.1, 0.00932987/step, 12.2027 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45291500 1933.8213 10432.6981 6949.4110 82.4036 -81326.1673 505.7063 0.0000 0.0000 24369.5864 -37052.5406 309.6919 -61422.1270 -36881.1980 310.7532 -247.0795 -225.8212 349552.5856 13.0103 13.5764 PRESSURE: 45292000 -513.856 157.978 131.503 157.978 27.6857 -179.238 131.503 -179.238 255.262 GPRESSURE: 45292000 -440.651 45.3406 122.921 130.163 -14.1339 -149.244 264.788 -94.2186 270.822 PRESSAVG: 45292000 83.1882 -22.6867 33.4489 -22.6867 -37.9911 40.8663 33.4489 40.8663 -30.0693 GPRESSAVG: 45292000 84.1355 -21.1108 32.5237 -21.6987 -37.8762 41.5067 34.5457 44.3692 -29.2425 TIMING: 45292000 CPU: 61261.7, 0.00926699/step Wall: 61261.7, 0.00926699/step, 12.1192 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45292000 1946.6077 10462.6080 6957.3898 87.4526 -81285.2732 526.2223 0.0000 0.0000 24393.9574 -36911.0353 310.0016 -61304.9927 -36732.8199 310.4424 -76.9695 -61.3207 348453.5737 5.0426 5.6723 LDB: ============= START OF LOAD BALANCING ============== 61265.1 LDB: ============== END OF LOAD BALANCING =============== 61265.1 LDB: =============== DONE WITH MIGRATION ================ 61265.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61265.5 LDB: Largest compute 454 load 0.041842 is 12.7% of average load 0.330414 LDB: Average compute 0.011265 is 3.4% of average load 0.330414 LDB: TIME 61265.5 LOAD: AVG 0.330414 MAX 0.353419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61265.5 LOAD: AVG 0.330414 MAX 0.353419 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61265.5 LOAD: AVG 0.330414 MAX 0.348386 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61265.5 LDB: =============== DONE WITH MIGRATION ================ 61265.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45292500 291.323 -235.311 429.819 -235.311 871.618 -126.173 429.819 -126.173 293.797 GPRESSURE: 45292500 353.054 -75.8174 524.25 -296.177 790.198 -128.903 194.587 -184.761 371.099 PRESSAVG: 45292500 -32.3817 36.0579 43.8992 36.0579 -8.25025 25.404 43.8992 25.404 -2.75094 GPRESSAVG: 45292500 -34.4501 37.4144 44.2566 37.0512 -7.78768 25.65 43.1879 24.4171 -3.70639 TIMING: 45292500 CPU: 61266.4, 0.00934709/step Wall: 61266.4, 0.00934709/step, 12.2226 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45292500 1867.6777 10596.9966 6939.9156 96.1986 -81483.8193 631.3471 0.0000 0.0000 24358.9274 -36992.7563 309.5564 -61351.6837 -36821.5937 311.1058 485.5794 504.7836 350175.9728 -14.4609 -15.3147 PRESSURE: 45293000 -294.794 -125.114 -101.131 -125.114 290.699 -189.747 -101.131 -189.747 -48.7979 GPRESSURE: 45293000 -274.238 -7.02558 -69.2005 -117.269 231.687 -216.317 -174.892 -90.2537 -8.02743 PRESSAVG: 45293000 -63.7092 27.0083 -27.1369 27.0083 4.78915 22.7786 -27.1369 22.7786 10.7935 GPRESSAVG: 45293000 -62.2604 26.444 -27.6965 26.4677 4.49048 21.6006 -29.7655 25.3032 11.7095 TIMING: 45293000 CPU: 61271.1, 0.00930762/step Wall: 61271.1, 0.00930762/step, 12.1697 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45293000 1922.3812 10458.3484 6861.8829 89.4706 -81297.5969 574.8792 0.0000 0.0000 24304.9304 -37085.7042 308.8702 -61390.6346 -36908.0228 310.4500 -17.6310 -16.8592 349746.0489 -16.0422 -15.3535 PRESSURE: 45293500 12.3196 -9.25264 147.668 -9.25264 -208.761 -64.681 147.668 -64.681 -258.279 GPRESSURE: 45293500 35.5795 19.0646 283.776 -121.942 -155.829 20.3977 195.695 -188.392 -249.058 PRESSAVG: 45293500 30.2654 46.1282 -19.934 46.1282 -7.41333 2.84823 -19.934 2.84823 17.4409 GPRESSAVG: 45293500 30.7882 42.9997 -22.062 45.7203 -6.70586 2.90065 -18.1041 1.19908 17.4693 TIMING: 45293500 CPU: 61275.7, 0.0092769/step Wall: 61275.7, 0.0092769/step, 12.1283 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45293500 1924.6527 10342.8137 6945.4826 86.1120 -81470.6541 532.6417 0.0000 0.0000 24580.8377 -37058.1136 312.3765 -61638.9513 -36878.0553 310.4727 -151.5736 -123.1023 348537.8369 13.4310 13.8505 LDB: ============= START OF LOAD BALANCING ============== 61280 LDB: ============== END OF LOAD BALANCING =============== 61280 LDB: =============== DONE WITH MIGRATION ================ 61280 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61280.4 LDB: Largest compute 1316 load 0.042182 is 12.8% of average load 0.329945 LDB: Average compute 0.011241 is 3.4% of average load 0.329945 LDB: TIME 61280.4 LOAD: AVG 0.329945 MAX 0.351025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61280.4 LOAD: AVG 0.329945 MAX 0.351025 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61280.4 LOAD: AVG 0.329945 MAX 0.347193 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61280.4 LDB: =============== DONE WITH MIGRATION ================ 61280.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45294000 -572.184 -14.2915 117.032 -14.2915 -584.691 59.4228 117.032 59.4228 58.4928 GPRESSURE: 45294000 -442.788 144.368 42.3918 -116.728 -633.044 64.9742 121.227 -38.3765 81.4882 PRESSAVG: 45294000 133.258 0.524273 -47.7764 0.524273 -104.198 -37.1669 -47.7764 -37.1669 31.2112 GPRESSAVG: 45294000 132.521 1.73107 -47.6112 0.168241 -104.938 -37.8214 -48.0234 -36.9836 29.1424 TIMING: 45294000 CPU: 61280.4, 0.00932269/step Wall: 61280.4, 0.00932269/step, 12.1868 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45294000 1963.3517 10457.8045 6860.2622 85.6600 -81469.6863 549.2853 0.0000 0.0000 24303.9762 -37249.3463 308.8581 -61553.3226 -37081.9912 310.2265 -366.1276 -331.4479 350159.7309 20.0902 18.9085 PRESSURE: 45294500 -21.975 64.8133 -11.3951 64.8133 -312.503 -222.729 -11.3951 -222.729 -615.137 GPRESSURE: 45294500 -52.1663 58.5637 -86.0714 60.2557 -297.482 -123.705 -43.9091 -192.951 -525.105 PRESSAVG: 45294500 33.3509 28.2622 -0.913621 28.2622 -0.648396 52.4815 -0.913621 52.4815 20.6212 GPRESSAVG: 45294500 32.3017 28.4718 0.43163 29.1839 -0.179145 53.1865 -0.488393 54.378 22.6329 TIMING: 45294500 CPU: 61285, 0.00930108/step Wall: 61285, 0.00930108/step, 12.1573 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45294500 1956.0890 10628.4452 6893.9157 81.0741 -81594.4827 608.6373 0.0000 0.0000 24327.8586 -37098.4628 309.1616 -61426.3214 -36927.1015 309.3845 -316.5385 -291.5844 350309.3341 17.7746 18.2518 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 54.5398 -123.898 -219.514 -123.898 -170.74 49.3258 -219.514 49.3258 824.504 GPRESSURE: 45295000 63.6197 -152.546 -118.694 -57.1152 -50.2408 103.236 -227.924 -151.812 770.787 PRESSAVG: 45295000 81.3029 -17.2074 -37.228 -17.2075 -12.2619 -1.6634 -37.228 -1.6634 -14.1298 GPRESSAVG: 45295000 80.3877 -18.8224 -36.0391 -13.8923 -12.5327 -2.59432 -36.8249 -1.65463 -14.0423 TIMING: 45295000 CPU: 61289.7, 0.00932564/step Wall: 61289.7, 0.00932564/step, 12.1881 hours remaining, 3914.191406 MB of memory 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 1926.9979 10513.1299 6921.9846 93.3955 -81785.1310 841.9817 0.0000 0.0000 24456.6892 -37030.9523 310.7988 -61487.6415 -36864.1430 311.0147 236.1010 261.3886 350305.1774 18.3037 17.9376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45295000 LDB: ============= START OF LOAD BALANCING ============== 61294.9 LDB: ============== END OF LOAD BALANCING =============== 61294.9 LDB: =============== DONE WITH MIGRATION ================ 61294.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61295.3 LDB: Largest compute 454 load 0.044358 is 13.5% of average load 0.328397 LDB: Average compute 0.011214 is 3.4% of average load 0.328397 LDB: TIME 61295.3 LOAD: AVG 0.328397 MAX 0.355206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61295.3 LOAD: AVG 0.328397 MAX 0.355206 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61295.3 LOAD: AVG 0.328397 MAX 0.345764 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61295.3 LDB: =============== DONE WITH MIGRATION ================ 61295.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45295500 200.404 224 -165.903 224 0.797103 -236.866 -165.903 -236.866 110.023 GPRESSURE: 45295500 240.962 114.01 -25.0468 68.4539 -18.5534 -13.94 -234.717 -127.809 183.12 PRESSAVG: 45295500 53.6016 -32.3438 -15.5117 -32.3438 -95.2874 20.7118 -15.5117 20.7118 -1.61642 GPRESSAVG: 45295500 54.8072 -30.3899 -14.6418 -32.216 -96.2772 20.4736 -16.3649 20.9415 0.376609 TIMING: 45295500 CPU: 61294.3, 0.00932338/step Wall: 61294.3, 0.00932338/step, 12.1838 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45295500 1883.6957 10371.5095 6886.4170 93.0933 -81467.7700 584.3406 0.0000 0.0000 24455.0779 -37193.6359 310.7783 -61648.7138 -37004.1952 310.1983 103.7413 135.1761 349365.5930 -14.4341 -13.6978 PRESSURE: 45296000 -78.3165 237.795 -250.47 237.795 38.8824 -22.7659 -250.47 -22.7659 -173.374 GPRESSURE: 45296000 -46.1696 227.178 -93.1966 212.197 17.354 -45.0037 -275.227 105.845 -99.3963 PRESSAVG: 45296000 29.6682 9.83124 23.7403 9.83124 -58.9621 -19.6355 23.7403 -19.6355 -8.3709 GPRESSAVG: 45296000 29.8375 7.16619 23.219 7.85484 -57.8975 -20.6753 25.1006 -17.2509 -7.92861 TIMING: 45296000 CPU: 61298.9, 0.00921181/step Wall: 61298.9, 0.00921181/step, 12.0368 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45296000 1882.9379 10397.2849 6922.3500 88.0845 -81582.2092 587.1362 0.0000 0.0000 24688.7999 -37015.6159 313.7485 -61704.4158 -36824.5782 309.7058 -70.9360 -42.7373 349369.9883 -12.5549 -11.9962 PRESSURE: 45296500 21.9999 -233.707 -222.401 -233.707 102.323 -338.603 -222.401 -338.603 75.11 GPRESSURE: 45296500 -78.1649 -337.658 -257.042 -134.724 184.578 -392.114 -62.7651 -242.033 188.885 PRESSAVG: 45296500 73.7108 36.3976 -25.3633 36.3976 -98.1669 30.5841 -25.3633 30.5841 -18.9632 GPRESSAVG: 45296500 75.1934 36.2921 -24.8215 38.1488 -98.9098 31.2852 -24.2329 30.1428 -20.2306 TIMING: 45296500 CPU: 61303.6, 0.00925968/step Wall: 61303.6, 0.00925968/step, 12.098 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45296500 1918.8397 10449.4905 6902.2934 97.4717 -81246.1597 591.2716 0.0000 0.0000 24284.9856 -37001.8072 308.6168 -61286.7928 -36823.8240 310.3843 66.4775 98.4327 350724.9462 -14.4731 -14.6490 LDB: ============= START OF LOAD BALANCING ============== 61309.8 LDB: ============== END OF LOAD BALANCING =============== 61309.8 LDB: =============== DONE WITH MIGRATION ================ 61309.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61310.1 LDB: Largest compute 238 load 0.041640 is 12.6% of average load 0.330121 LDB: Average compute 0.011256 is 3.4% of average load 0.330121 LDB: TIME 61310.1 LOAD: AVG 0.330121 MAX 0.359086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61310.1 LOAD: AVG 0.330121 MAX 0.359086 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61310.1 LOAD: AVG 0.330121 MAX 0.348062 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61310.1 LDB: =============== DONE WITH MIGRATION ================ 61310.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45297000 -71.957 184.342 253.565 184.342 109.886 -308.757 253.565 -308.757 -166.207 GPRESSURE: 45297000 -79.4933 279.881 229.753 428.667 151.086 -314.026 319.873 -278.167 -173.299 PRESSAVG: 45297000 64.2738 -61.7661 -11.9235 -61.7661 -63.3244 -24.6866 -11.9235 -24.6866 17.8175 GPRESSAVG: 45297000 63.4543 -60.6404 -11.1216 -61.0252 -63.402 -25.0383 -13.289 -25.0231 18.4663 TIMING: 45297000 CPU: 61308.2, 0.00933277/step Wall: 61308.2, 0.00933277/step, 12.1922 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45297000 1844.9253 10231.4455 6838.3059 93.5169 -81353.9785 508.8445 0.0000 0.0000 24249.6078 -37587.3328 308.1672 -61836.9406 -37405.2764 309.3662 -42.7593 -33.9021 348680.4972 6.2556 6.1729 PRESSURE: 45297500 94.461 -412.798 76.0821 -412.798 200.679 -46.5081 76.0821 -46.5081 -219.747 GPRESSURE: 45297500 166.58 -518.758 19.1886 -411.766 143.164 73.6762 104.723 -67.2836 -140.013 PRESSAVG: 45297500 90.2079 -32.069 -20.6246 -32.069 -106.356 -25.6628 -20.6246 -25.6628 -12.5428 GPRESSAVG: 45297500 90.456 -33.3006 -20.9714 -32.6167 -105.738 -26.2216 -20.0565 -28.3527 -12.3358 TIMING: 45297500 CPU: 61312.9, 0.00926175/step Wall: 61312.9, 0.00926175/step, 12.0982 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45297500 1866.0141 10439.7287 6897.6034 96.1969 -81615.3582 762.7567 0.0000 0.0000 24404.2170 -37148.8414 310.1320 -61553.0583 -36972.0217 308.8327 25.1307 56.5768 349769.8389 -9.5635 -9.2061 PRESSURE: 45298000 -24.227 23.8263 -42.3875 23.8263 98.6263 -132.164 -42.3875 -132.164 624.885 GPRESSURE: 45298000 -48.661 78.3272 159.814 391.476 64.0187 -124.814 -131.702 -70.3345 722.194 PRESSAVG: 45298000 21.1421 -3.44723 -6.19537 -3.44723 -65.0447 8.89073 -6.19537 8.89073 -12.5165 GPRESSAVG: 45298000 20.3143 -1.12418 -5.30957 -4.61168 -66.0677 8.57661 -7.2351 10.2296 -14.0017 TIMING: 45298000 CPU: 61317.5, 0.00926097/step Wall: 61317.5, 0.00926097/step, 12.0959 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45298000 1869.7793 10411.6845 6941.7010 84.5538 -81515.2949 666.7731 0.0000 0.0000 24486.4475 -37054.3559 311.1770 -61540.8033 -36876.7948 310.3999 233.0948 245.8507 350852.1436 -18.8064 -19.9184 PRESSURE: 45298500 141.654 81.8121 417.333 81.8121 305.205 -98.5093 417.333 -98.5093 347.039 GPRESSURE: 45298500 15.8183 87.2163 188.837 -66.8635 265.683 -139.785 140.682 43.4033 498.615 PRESSAVG: 45298500 59.3046 -3.40597 33.3911 -3.40597 -34.8169 -44.8973 33.3911 -44.8973 -29.897 GPRESSAVG: 45298500 58.0679 -3.05578 33.226 -3.78587 -34.6298 -45.1954 32.8976 -44.7037 -30.1831 TIMING: 45298500 CPU: 61322.1, 0.00925208/step Wall: 61322.1, 0.00925208/step, 12.083 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45298500 1901.2423 10448.2661 6910.7273 77.2942 -81649.6135 675.4677 0.0000 0.0000 24457.5778 -37179.0382 310.8101 -61636.6160 -37000.2186 309.7177 264.6329 260.0387 349099.9451 -1.8031 -2.2483 LDB: ============= START OF LOAD BALANCING ============== 61324.6 LDB: ============== END OF LOAD BALANCING =============== 61324.6 LDB: =============== DONE WITH MIGRATION ================ 61324.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61325 LDB: Largest compute 454 load 0.043555 is 13.2% of average load 0.329142 LDB: Average compute 0.011229 is 3.4% of average load 0.329142 LDB: TIME 61325 LOAD: AVG 0.329142 MAX 0.360215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61325 LOAD: AVG 0.329142 MAX 0.360215 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61325 LOAD: AVG 0.329142 MAX 0.346963 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61325 LDB: =============== DONE WITH MIGRATION ================ 61325 Info: useSync: 1 useProxySync: 0 PRESSURE: 45299000 -18.288 161.99 236.297 161.99 -640.394 -27.9372 236.297 -27.9372 -106.534 GPRESSURE: 45299000 -89.4289 138.461 99.8572 -41.8062 -578.94 -22.1729 338.797 45.2318 -45.7009 PRESSAVG: 45299000 -18.6989 4.23281 14.4179 4.23281 5.43661 -30.7193 14.4179 -30.7193 -1.42223 GPRESSAVG: 45299000 -18.2061 3.02609 14.4039 4.51112 6.19008 -31.3359 13.7757 -30.519 -3.33101 TIMING: 45299000 CPU: 61326.8, 0.00930308/step Wall: 61326.8, 0.00930307/step, 12.1483 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45299000 1891.4096 10547.0206 6855.3687 87.7496 -81473.4298 588.6133 0.0000 0.0000 24168.4601 -37334.8079 307.1359 -61503.2680 -37157.5487 310.2096 -255.0719 -238.0234 350200.0591 -4.8948 -5.1157 PRESSURE: 45299500 -2.06962 -28.4662 387.974 -28.4662 127.637 53.4703 387.974 53.4703 41.2015 GPRESSURE: 45299500 90.6984 71.7605 567.545 162.748 45.5706 205.242 317.226 10.6584 54.8059 PRESSAVG: 45299500 -57.6472 43.0387 16.8455 43.0387 13.9437 -0.380094 16.8455 -0.380094 4.54606 GPRESSAVG: 45299500 -58.4595 41.5591 19.2582 43.0624 14.2886 1.6133 15.0729 -1.67626 4.77958 TIMING: 45299500 CPU: 61331.4, 0.00916721/step Wall: 61331.4, 0.00916721/step, 11.9696 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45299500 1914.5678 10519.8047 6875.2130 93.6272 -81461.7362 648.0023 0.0000 0.0000 24238.9947 -37171.5265 308.0323 -61410.5212 -37000.9431 309.7526 55.5898 63.6916 351100.3092 -13.0525 -13.1304 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 336.285 411.112 -204.007 411.112 -104.846 -52.5761 -204.007 -52.5761 360.825 GPRESSURE: 45300000 266.416 525.384 -147.688 303.538 67.011 -208.339 -113.51 87.9855 376.971 PRESSAVG: 45300000 -13.4941 101.802 66.1566 101.802 30.0873 -8.90498 66.1566 -8.90498 15.2363 GPRESSAVG: 45300000 -13.2837 102.638 65.3466 100.893 28.1478 -8.99432 67.4748 -7.42257 15.7056 TIMING: 45300000 CPU: 61336, 0.00925257/step Wall: 61336, 0.00925257/step, 12.0797 hours remaining, 3914.191406 MB of memory 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 1917.9567 10480.0655 6912.3831 94.0044 -81470.7172 640.8087 0.0000 0.0000 24442.4848 -36983.0141 310.6183 -61425.4989 -36802.1985 309.9080 197.4213 236.7993 350943.5583 10.6098 10.1899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45300000 LDB: ============= START OF LOAD BALANCING ============== 61339.4 LDB: ============== END OF LOAD BALANCING =============== 61339.4 LDB: =============== DONE WITH MIGRATION ================ 61339.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61339.8 LDB: Largest compute 1184 load 0.042243 is 12.9% of average load 0.327569 LDB: Average compute 0.011187 is 3.4% of average load 0.327569 LDB: TIME 61339.8 LOAD: AVG 0.327569 MAX 0.363775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61339.8 LOAD: AVG 0.327569 MAX 0.363775 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61339.8 LOAD: AVG 0.327569 MAX 0.34525 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61339.8 LDB: =============== DONE WITH MIGRATION ================ 61339.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45300500 3.36776 249.488 78.5057 249.488 395.554 -13.2588 78.5057 -13.2588 154.23 GPRESSURE: 45300500 158.529 242.988 222.347 115.981 433.815 80.0662 34.7606 181.997 40.0065 PRESSAVG: 45300500 61.3372 59.2337 -11.2372 59.2337 -11.7097 6.25161 -11.2372 6.25161 -0.267601 GPRESSAVG: 45300500 62.7419 58.5556 -10.8326 57.9461 -12.8239 7.72282 -12.2912 4.54555 -0.917016 TIMING: 45300500 CPU: 61340.6, 0.00925907/step Wall: 61340.6, 0.00925907/step, 12.0869 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45300500 1931.6877 10491.2476 6854.2942 90.4294 -81474.4746 688.8484 0.0000 0.0000 24497.5440 -36920.4232 311.3180 -61417.9673 -36742.0120 310.8216 184.3839 210.7833 351815.9577 16.4533 16.3337 PRESSURE: 45301000 -472.609 124.842 220.942 124.842 59.9977 157.408 220.942 157.408 288.657 GPRESSURE: 45301000 -450.726 200.321 12.1676 211.825 132.765 101.067 206.033 13.2639 256.899 PRESSAVG: 45301000 21.3085 6.27998 -20.7366 6.27998 -29.5055 -32.9785 -20.7366 -32.9785 5.78235 GPRESSAVG: 45301000 21.3736 5.61533 -19.5481 9.36768 -30.98 -33.9636 -19.7898 -34.1361 7.23721 TIMING: 45301000 CPU: 61345.2, 0.00920703/step Wall: 61345.2, 0.00920703/step, 12.0177 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45301000 1894.1285 10485.8339 6920.6160 103.2173 -81457.3182 607.9612 0.0000 0.0000 24538.7539 -36906.8074 311.8417 -61445.5614 -36718.4196 310.6425 -41.3180 -20.3541 350699.3936 -0.8049 -0.7897 PRESSURE: 45301500 -150.413 288.752 209.088 288.752 119.729 343.181 209.088 343.181 609.868 GPRESSURE: 45301500 -79.8066 166.981 207.205 252.616 93.9966 333.782 165.362 150.6 611.66 PRESSAVG: 45301500 42.9281 6.24254 -27.7805 6.24254 -5.10924 19.3205 -27.7805 19.3205 2.00568 GPRESSAVG: 45301500 43.2826 8.8466 -28.7528 6.63009 -4.46649 17.1595 -26.6345 19.8074 1.65691 TIMING: 45301500 CPU: 61349.8, 0.00923826/step Wall: 61349.8, 0.00923825/step, 12.0572 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45301500 1940.7219 10360.1539 6899.6648 80.1475 -81402.4742 444.1103 0.0000 0.0000 24505.8932 -37171.7825 311.4241 -61677.6757 -36986.9275 310.2633 193.0615 208.6167 349886.2387 13.2748 13.4910 LDB: ============= START OF LOAD BALANCING ============== 61354.2 LDB: ============== END OF LOAD BALANCING =============== 61354.2 LDB: =============== DONE WITH MIGRATION ================ 61354.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61354.5 LDB: Largest compute 1316 load 0.043171 is 13.1% of average load 0.329519 LDB: Average compute 0.011235 is 3.4% of average load 0.329519 LDB: TIME 61354.5 LOAD: AVG 0.329519 MAX 0.357235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61354.5 LOAD: AVG 0.329519 MAX 0.357235 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61354.5 LOAD: AVG 0.329519 MAX 0.346828 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61354.5 LDB: =============== DONE WITH MIGRATION ================ 61354.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45302000 314.294 133.132 -417.014 133.132 59.5763 -426.483 -417.014 -426.483 -105.461 GPRESSURE: 45302000 425.432 118.49 -294.362 144.017 -15.4175 -292.53 -361.187 -405.684 -44.0137 PRESSAVG: 45302000 65.9656 0.707187 -40.3344 0.707187 -69.5145 13.3129 -40.3344 13.3129 4.40881 GPRESSAVG: 45302000 68.7386 0.388778 -39.9324 1.57284 -69.311 13.5851 -44.0111 13.4812 2.34593 TIMING: 45302000 CPU: 61354.5, 0.0092845/step Wall: 61354.5, 0.0092845/step, 12.1163 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45302000 1880.0154 10393.0331 6874.8024 95.7961 -81481.2822 824.3425 0.0000 0.0000 24300.4418 -37112.8509 308.8132 -61413.2927 -36923.9144 310.1322 89.4696 122.0002 350511.3960 0.2866 0.5912 PRESSURE: 45302500 -587.326 -11.27 147.276 -11.27 -381.787 -96.7535 147.276 -96.7535 -145.011 GPRESSURE: 45302500 -544.213 13.5717 15.3121 -19.8396 -502.252 -93.4648 161.245 -63.456 34.7717 PRESSAVG: 45302500 36.7188 -7.04158 -64.0411 -7.04158 12.679 -23.906 -64.0411 -23.906 2.89447 GPRESSAVG: 45302500 36.7116 -7.72639 -65.4055 -9.07607 13.3045 -24.2299 -65.1997 -23.8002 3.62907 TIMING: 45302500 CPU: 61359.1, 0.00919296/step Wall: 61359.1, 0.00919297/step, 11.9955 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45302500 1944.7445 10442.1559 6927.8632 83.3224 -81106.7775 369.3555 0.0000 0.0000 24358.1046 -36981.2314 309.5460 -61339.3360 -36801.6827 310.2433 -371.3746 -337.2313 350342.6369 17.4308 17.8817 PRESSURE: 45303000 46.623 189.32 263.244 189.32 -151.631 -189.989 263.244 -189.989 -534.727 GPRESSURE: 45303000 72.1376 17.3931 370.453 81.5498 -254.77 -253.051 256.202 -95.368 -385.573 PRESSAVG: 45303000 71.2665 13.5247 -32.5007 13.5247 -6.93474 -10.1159 -32.5007 -10.1159 -2.84897 GPRESSAVG: 45303000 71.5952 12.9979 -32.5083 14.7095 -5.49485 -10.1377 -31.586 -9.08237 -3.45171 TIMING: 45303000 CPU: 61363.7, 0.00923587/step Wall: 61363.7, 0.00923587/step, 12.0502 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45303000 1895.6194 10541.9465 6908.0718 89.7794 -81502.0815 802.2213 0.0000 0.0000 24181.6898 -37082.7531 307.3041 -61264.4430 -36909.6246 310.6214 -213.2452 -189.4020 350697.8619 20.4943 20.8829 LDB: ============= START OF LOAD BALANCING ============== 61368.9 LDB: ============== END OF LOAD BALANCING =============== 61368.9 LDB: =============== DONE WITH MIGRATION ================ 61368.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61369.3 LDB: Largest compute 3084 load 0.047856 is 14.5% of average load 0.329421 LDB: Average compute 0.011219 is 3.4% of average load 0.329421 LDB: TIME 61369.3 LOAD: AVG 0.329421 MAX 0.354414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61369.3 LOAD: AVG 0.329421 MAX 0.354414 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61369.3 LOAD: AVG 0.329421 MAX 0.346999 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61369.3 LDB: =============== DONE WITH MIGRATION ================ 61369.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45303500 -414.06 -153.583 -115.864 -153.583 -355.476 -310.612 -115.864 -310.612 267.283 GPRESSURE: 45303500 -354.885 -60.4407 -24.679 64.3423 -180.758 -256.723 14.7636 -283.685 135.502 PRESSAVG: 45303500 16.895 52.208 -61.5472 52.208 4.21323 -7.11971 -61.5472 -7.11971 -18.9827 GPRESSAVG: 45303500 19.2176 52.8267 -62.9722 53.9001 3.12635 -4.4655 -60.999 -6.57205 -19.4045 TIMING: 45303500 CPU: 61368.3, 0.00925257/step Wall: 61368.3, 0.00925257/step, 12.0707 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45303500 1933.1642 10330.0214 6874.2070 87.4402 -81471.9086 632.3570 0.0000 0.0000 24479.7971 -37134.9217 311.0924 -61614.7188 -36967.8441 309.9438 -167.4176 -133.3804 349966.8299 0.7085 0.9798 PRESSURE: 45304000 231.876 49.18 -372.455 49.18 467.804 86.7067 -372.455 86.7067 540.6 GPRESSURE: 45304000 213.977 54.9347 -160.114 74.2175 509.874 39.101 -384.869 245.968 501.422 PRESSAVG: 45304000 1.04451 -11.0749 -45.3793 -11.0749 -31.9149 42.1808 -45.3793 42.1808 5.56161 GPRESSAVG: 45304000 0.855834 -9.7966 -44.2735 -12.1355 -32.6714 42.8502 -45.5673 40.1198 5.52358 TIMING: 45304000 CPU: 61373, 0.00931822/step Wall: 61373, 0.00931822/step, 12.1551 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45304000 1869.4677 10363.6780 6901.4390 87.4671 -81783.3754 598.0690 0.0000 0.0000 24412.6831 -37550.5715 310.2396 -61963.2546 -37357.1433 309.7798 413.4269 408.4246 348866.8230 -8.4363 -8.7640 PRESSURE: 45304500 -145.257 -71.5525 -274.932 -71.5525 -445.584 88.2044 -274.932 88.2044 -536.331 GPRESSURE: 45304500 -100.982 -143.798 -459.264 -116.134 -436.09 95.2661 -40.7817 16.25 -522.03 PRESSAVG: 45304500 -4.36665 -26.6354 -81.0861 -26.6354 -30.768 1.53074 -81.0861 1.53074 -13.5162 GPRESSAVG: 45304500 -4.60943 -27.9377 -81.0621 -27.5996 -30.5125 2.24483 -81.1333 2.92146 -11.7588 TIMING: 45304500 CPU: 61377.6, 0.00924783/step Wall: 61377.6, 0.00924782/step, 12.062 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45304500 1892.8682 10351.6510 6888.9087 85.2393 -81054.4656 305.6907 0.0000 0.0000 24434.0238 -37096.0839 310.5108 -61530.1077 -36919.2726 309.3294 -375.7244 -353.0342 352603.1605 -16.2170 -15.6269 LDB: ============= START OF LOAD BALANCING ============== 61383.8 LDB: ============== END OF LOAD BALANCING =============== 61383.8 LDB: =============== DONE WITH MIGRATION ================ 61383.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61384.2 LDB: Largest compute 454 load 0.045082 is 13.7% of average load 0.329884 LDB: Average compute 0.011215 is 3.4% of average load 0.329884 LDB: TIME 61384.2 LOAD: AVG 0.329884 MAX 0.361073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61384.2 LOAD: AVG 0.329884 MAX 0.361073 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61384.2 LOAD: AVG 0.329884 MAX 0.347692 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61384.2 LDB: =============== DONE WITH MIGRATION ================ 61384.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45305000 WRITING COORDINATES TO RESTART FILE AT STEP 45305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45305000 385.09 -114.329 -20.223 -114.329 -88.9663 71.3075 -20.223 71.3075 -105.508 GPRESSURE: 45305000 418.656 38.6736 0.611691 -23.1201 45.6794 226.252 54.2508 37.7835 -184.15 PRESSAVG: 45305000 9.59873 4.63119 -63.3156 4.63119 -29.2685 -2.60728 -63.3156 -2.60727 3.34529 GPRESSAVG: 45305000 9.32973 4.87295 -63.8483 7.67534 -28.5425 -1.1146 -64.6874 -4.42638 4.12134 TIMING: 45305000 CPU: 61382.3, 0.00932188/step Wall: 61382.3, 0.00932188/step, 12.1573 hours remaining, 3914.191406 MB of memory 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 1849.6052 10366.9345 6874.0990 74.5984 -81259.4731 708.0251 0.0000 0.0000 24157.9351 -37228.2757 307.0022 -61386.2109 -37057.2294 309.6471 63.5386 93.3952 349923.8060 -5.4415 -5.0305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45305000 PRESSURE: 45305500 273.052 131.361 -98.2327 131.361 176.952 192.198 -98.2327 192.198 -240.025 GPRESSURE: 45305500 329.299 243.101 -220.897 33.1013 125.141 97.8479 -215.672 14.332 -262.597 PRESSAVG: 45305500 23.8565 33.8003 8.16926 33.8003 -51.0101 22.6002 8.16926 22.6002 -20.4476 GPRESSAVG: 45305500 23.9884 33.5208 7.77082 35.5173 -51.1013 22.5986 7.83815 24.2271 -21.6201 TIMING: 45305500 CPU: 61386.9, 0.00924475/step Wall: 61386.9, 0.00924475/step, 12.0554 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45305500 1897.0616 10412.7914 6850.0597 93.5789 -81346.8228 564.9174 0.0000 0.0000 24403.3972 -37125.0167 310.1215 -61528.4138 -36946.9101 309.2098 69.9931 63.9478 351102.8931 -15.8671 -16.2443 PRESSURE: 45306000 6.3906 -8.26276 -194.444 -8.26276 -250.385 3.42415 -194.444 3.42415 -154.904 GPRESSURE: 45306000 -103.33 -47.821 -154.086 -204.757 -85.6599 -56.1874 -101.892 -85.0969 -183.48 PRESSAVG: 45306000 80.511 -14.2019 22.3539 -14.2019 -25.6005 24.981 22.3539 24.981 -17.8758 GPRESSAVG: 45306000 81.8764 -12.2687 21.4114 -15.8984 -27.2895 25.4982 25.1681 25.4874 -19.7602 TIMING: 45306000 CPU: 61391.5, 0.00918958/step Wall: 61391.5, 0.00918958/step, 11.9822 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45306000 1874.0658 10504.4245 6926.8538 84.3478 -81523.4339 755.7320 0.0000 0.0000 24522.4040 -36855.6060 311.6339 -61378.0100 -36668.9958 310.5747 -132.9664 -124.1567 350686.4035 12.3449 11.6089 PRESSURE: 45306500 -83.3236 37.4451 -264.94 37.4451 433.51 -385.097 -264.94 -385.097 333.059 GPRESSURE: 45306500 -38.8692 -10.3236 -247.594 -128.171 515.84 -409.388 -9.00021 -337.698 262.709 PRESSAVG: 45306500 -40.0384 0.674194 -64.9516 0.674194 21.2334 38.8688 -64.9516 38.8688 -27.773 GPRESSAVG: 45306500 -41.3026 2.71545 -64.4355 2.71686 20.9313 37.3389 -65.9261 39.2355 -27.0223 TIMING: 45306500 CPU: 61396.1, 0.00921678/step Wall: 61396.1, 0.00921678/step, 12.0164 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45306500 1872.1121 10506.6081 6903.7741 84.1305 -81477.8274 631.9678 0.0000 0.0000 24532.0699 -36947.1649 311.7567 -61479.2348 -36775.0564 311.5158 227.7484 246.5599 349413.6718 -15.5260 -15.7979 LDB: ============= START OF LOAD BALANCING ============== 61398.6 LDB: ============== END OF LOAD BALANCING =============== 61398.6 LDB: =============== DONE WITH MIGRATION ================ 61398.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61398.9 LDB: Largest compute 3083 load 0.041771 is 12.7% of average load 0.329047 LDB: Average compute 0.011238 is 3.4% of average load 0.329047 LDB: TIME 61398.9 LOAD: AVG 0.329047 MAX 0.355118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61398.9 LOAD: AVG 0.329047 MAX 0.355118 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61398.9 LOAD: AVG 0.329047 MAX 0.346816 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61398.9 LDB: =============== DONE WITH MIGRATION ================ 61398.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45307000 -45.7386 30.6022 -357.033 30.6022 -506.851 312.462 -357.033 312.462 264.902 GPRESSURE: 45307000 -92.653 60.9182 -490.302 116.549 -370.75 126.226 -453.963 224.855 197.433 PRESSAVG: 45307000 -30.3364 -19.2065 -31.4754 -19.2065 5.86221 55.7761 -31.4754 55.7761 -7.01725 GPRESSAVG: 45307000 -29.5033 -20.94 -30.5163 -17.7918 5.29357 56.6873 -31.6535 55.9434 -7.79478 TIMING: 45307000 CPU: 61400.7, 0.00924849/step Wall: 61400.7, 0.00924849/step, 12.0564 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45307000 1940.5051 10525.3340 6895.7966 79.8531 -81538.0910 705.5869 0.0000 0.0000 24387.3750 -37003.6403 309.9179 -61391.0153 -36830.5490 310.8674 -95.8959 -88.6564 350051.0261 -10.4971 -10.6682 PRESSURE: 45307500 -363.974 -359.895 162.525 -359.895 -46.8334 -103.529 162.525 -103.529 -255.603 GPRESSURE: 45307500 -153.591 -274.437 240.03 -333.793 -189.639 -41.9146 279.821 -35.5667 -234.11 PRESSAVG: 45307500 -54.4077 -28.9863 -29.943 -28.9863 68.4246 -7.80776 -29.943 -7.80776 -24.2758 GPRESSAVG: 45307500 -54.1835 -27.4266 -32.1907 -28.8782 67.436 -8.42146 -27.6171 -7.52813 -25.0406 TIMING: 45307500 CPU: 61405.3, 0.00924819/step Wall: 61405.3, 0.00924819/step, 12.0548 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45307500 1871.3391 10494.6608 6864.7640 99.8823 -81172.4279 532.8524 0.0000 0.0000 24416.1807 -36892.7486 310.2840 -61308.9293 -36710.2515 310.4541 -222.1368 -192.4467 351845.2956 -3.4196 -3.9294 PRESSURE: 45308000 131.242 -268.435 -55.0402 -268.435 18.207 -89.3885 -55.0402 -89.3885 -243.665 GPRESSURE: 45308000 11.7297 -154.303 -194.904 -173.081 -20.4657 -36.098 111.903 -111.654 -31.4129 PRESSAVG: 45308000 -64.2093 -12.919 -100.22 -12.919 64.7441 2.55882 -100.22 2.55882 -13.2667 GPRESSAVG: 45308000 -63.8086 -13.4997 -100.585 -12.419 64.2268 1.49581 -101.503 5.1603 -12.8396 TIMING: 45308000 CPU: 61409.9, 0.0091992/step Wall: 61409.9, 0.0091992/step, 11.9896 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45308000 1888.0127 10328.8202 6883.7440 78.8989 -81188.0052 465.9995 0.0000 0.0000 24311.1113 -37231.4185 308.9488 -61542.5298 -37053.1270 309.6188 -31.4052 -13.3829 352088.5341 -4.2440 -4.1405 LDB: ============= START OF LOAD BALANCING ============== 61413.3 LDB: ============== END OF LOAD BALANCING =============== 61413.3 LDB: =============== DONE WITH MIGRATION ================ 61413.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61413.7 LDB: Largest compute 3084 load 0.042902 is 13.1% of average load 0.328507 LDB: Average compute 0.011186 is 3.4% of average load 0.328507 LDB: TIME 61413.7 LOAD: AVG 0.328507 MAX 0.348925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61413.7 LOAD: AVG 0.328507 MAX 0.348925 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61413.7 LOAD: AVG 0.328507 MAX 0.34635 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61413.7 LDB: =============== DONE WITH MIGRATION ================ 61413.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45308500 -169.8 -96.4879 -300.564 -96.4879 -242.412 -116.579 -300.564 -116.579 26.4226 GPRESSURE: 45308500 -243.217 37.6765 -200.428 -19.736 -98.8586 -81.8184 -177.772 -25.4989 -4.61465 PRESSAVG: 45308500 -24.803 -25.1014 -42.1934 -25.1014 2.35496 -23.9522 -42.1934 -23.9522 9.67326 GPRESSAVG: 45308500 -22.9515 -21.0837 -40.9266 -23.7152 1.76859 -24.9919 -43.1852 -24.9931 9.20631 TIMING: 45308500 CPU: 61414.5, 0.00919567/step Wall: 61414.5, 0.00919567/step, 11.9837 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45308500 1946.3485 10457.5512 6898.0772 93.5322 -81248.6961 639.6710 0.0000 0.0000 24315.1600 -36898.3559 309.0002 -61213.5159 -36722.2660 309.7742 -128.5964 -115.5634 351188.9793 -4.2583 -3.9922 PRESSURE: 45309000 -900.615 -138.855 31.3531 -138.855 2.70634 170.778 31.3531 170.778 -235.574 GPRESSURE: 45309000 -887.687 -61.137 -29.566 -57.196 7.87729 256.65 6.31048 107.12 -218.475 PRESSAVG: 45309000 -17.4662 74.3232 -5.23482 74.3232 47.9267 -9.10619 -5.23482 -9.10619 9.74236 GPRESSAVG: 45309000 -17.5438 74.4817 -4.9254 73.9998 48.4021 -8.46424 -7.16375 -10.0788 10.2674 TIMING: 45309000 CPU: 61419.2, 0.00922757/step Wall: 61419.2, 0.00922757/step, 12.024 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45309000 1964.2038 10362.3676 6910.4734 101.0149 -81759.3133 784.4160 0.0000 0.0000 24347.3254 -37289.5123 309.4090 -61636.8377 -37106.3338 309.9113 -377.8274 -366.0948 350585.3263 13.4010 13.7086 PRESSURE: 45309500 91.3482 -119.026 128.429 -119.026 253.716 453.313 128.429 453.313 -73.6572 GPRESSURE: 45309500 136.406 -213.418 134.841 -227.315 328.375 465.185 182.774 413.014 -95.6616 PRESSAVG: 45309500 -82.3124 -0.575518 18.2831 -0.575518 93.1878 47.2537 18.2831 47.2537 -7.87452 GPRESSAVG: 45309500 -82.9867 -1.73293 16.8446 0.893624 94.5102 46.3352 19.2618 47.396 -6.45177 TIMING: 45309500 CPU: 61423.8, 0.00926412/step Wall: 61423.8, 0.00926412/step, 12.0704 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45309500 1932.0226 10483.6822 6854.2957 87.5700 -81503.0402 707.5882 0.0000 0.0000 24159.5087 -37278.3728 307.0222 -61437.8815 -37104.4015 309.2336 90.4691 123.0396 349156.4465 1.0003 1.6906 LDB: ============= START OF LOAD BALANCING ============== 61428.1 LDB: ============== END OF LOAD BALANCING =============== 61428.1 LDB: =============== DONE WITH MIGRATION ================ 61428.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61428.5 LDB: Largest compute 1184 load 0.043436 is 13.2% of average load 0.327973 LDB: Average compute 0.011199 is 3.4% of average load 0.327973 LDB: TIME 61428.5 LOAD: AVG 0.327973 MAX 0.354595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61428.5 LOAD: AVG 0.327973 MAX 0.354595 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61428.5 LOAD: AVG 0.327973 MAX 0.345438 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61428.5 LDB: =============== DONE WITH MIGRATION ================ 61428.5 Info: useSync: 1 useProxySync: 0 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 18.1592 -46.0731 -384.272 -46.0731 -251.129 -400.514 -384.272 -400.514 -98.1478 GPRESSURE: 45310000 36.3027 -74.216 -332.932 -109.749 -142.52 -315.809 -362.705 -333.083 -161.933 PRESSAVG: 45310000 -62.8964 -20.6741 23.9661 -20.6741 40.1375 35.1486 23.9661 35.1486 -9.70012 GPRESSAVG: 45310000 -62.4984 -20.6102 23.0463 -20.7546 40.1895 34.5258 24.5652 35.7518 -10.5709 TIMING: 45310000 CPU: 61428.4, 0.00928727/step Wall: 61428.4, 0.00928727/step, 12.0992 hours remaining, 3914.191406 MB of memory 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 1930.9412 10411.7715 6899.8279 91.3383 -81434.4929 627.3062 0.0000 0.0000 24410.4967 -37062.8111 310.2118 -61473.3077 -36879.3511 310.1844 -110.3726 -89.3837 350890.0819 -10.8197 -10.9599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45310000 PRESSURE: 45310500 177.446 23.699 -88.9373 23.699 296.699 -203.583 -88.9373 -203.583 -47.5901 GPRESSURE: 45310500 277.196 -75.6388 -178.128 -71.1737 223.218 -166.327 134.791 -146.609 0.290986 PRESSAVG: 45310500 -59.1792 -57.6247 -1.87634 -57.6247 8.46584 18.8908 -1.87634 18.8908 -6.07703 GPRESSAVG: 45310500 -60.0374 -56.9179 -1.25112 -57.6012 9.47039 18.7084 -2.16814 17.5 -6.66795 TIMING: 45310500 CPU: 61433, 0.00921982/step Wall: 61433, 0.00921982/step, 12.0101 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45310500 1938.4855 10449.3897 6874.2858 89.9082 -81358.2355 651.9185 0.0000 0.0000 24262.0314 -37092.2164 308.3251 -61354.2478 -36904.6253 309.8300 142.1849 166.9015 350927.0752 -18.9301 -19.0783 PRESSURE: 45311000 -147.46 4.06108 85.5079 4.06108 -19.5331 -101.87 85.5079 -101.87 223.713 GPRESSURE: 45311000 -135.29 1.97604 -11.4269 62.8921 -133.444 -161.256 103.371 -24.5902 366.562 PRESSAVG: 45311000 26.0127 -1.69785 14.268 -1.69785 6.59211 -22.0723 14.268 -22.0723 -1.22068 GPRESSAVG: 45311000 26.0461 -4.17115 14.5587 -2.16316 4.91083 -22.731 12.8182 -21.6701 -1.60372 TIMING: 45311000 CPU: 61437.6, 0.00916654/step Wall: 61437.6, 0.00916654/step, 11.9394 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45311000 1882.9010 10374.9707 6913.5782 86.1844 -81172.9815 341.3145 0.0000 0.0000 24512.8952 -37061.1374 311.5131 -61574.0326 -36876.4129 309.7477 18.9067 32.6096 351709.7280 10.4614 9.7844 LDB: ============= START OF LOAD BALANCING ============== 61442.8 LDB: ============== END OF LOAD BALANCING =============== 61442.8 LDB: =============== DONE WITH MIGRATION ================ 61442.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61443.2 LDB: Largest compute 3084 load 0.042433 is 12.9% of average load 0.329074 LDB: Average compute 0.011191 is 3.4% of average load 0.329074 LDB: TIME 61443.2 LOAD: AVG 0.329074 MAX 0.355119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61443.2 LOAD: AVG 0.329074 MAX 0.355119 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61443.2 LOAD: AVG 0.329074 MAX 0.346907 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61443.2 LDB: =============== DONE WITH MIGRATION ================ 61443.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45311500 333.518 -57.9681 104.238 -57.9681 202.896 -19.6443 104.238 -19.6443 -123.285 GPRESSURE: 45311500 270.561 -203.617 85.5847 -104.9 182.899 -57.578 80.6278 21.5697 -19.1991 PRESSAVG: 45311500 22.5882 61.2424 47.5046 61.2424 -15.8333 42.5017 47.5046 42.5017 -12.0873 GPRESSAVG: 45311500 22.582 60.7413 50.6588 62.0225 -14.7963 42.6935 49.2032 42.4907 -13.6127 TIMING: 45311500 CPU: 61442.2, 0.0092108/step Wall: 61442.2, 0.0092108/step, 11.9958 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45311500 1899.8937 10390.7379 6890.0096 82.6062 -81482.6414 606.5283 0.0000 0.0000 24344.1728 -37268.6928 309.3689 -61612.8657 -37087.8554 308.9656 137.7098 144.7538 350404.2020 -1.7775 -1.9423 PRESSURE: 45312000 395.039 274.566 -12.3814 274.566 -23.8921 -166.423 -12.3814 -166.423 -22.6877 GPRESSURE: 45312000 361.169 169.662 -59.9243 121.011 -10.6845 -73.3079 273.666 -234.766 32.6511 PRESSAVG: 45312000 -25.227 -13.4257 15.8742 -13.4257 31.5684 60.0451 15.8742 60.0451 24.4508 GPRESSAVG: 45312000 -25.6901 -14.6266 14.5968 -13.8221 31.8267 60.6143 15.6991 60.0206 24.1678 TIMING: 45312000 CPU: 61446.8, 0.00921451/step Wall: 61446.8, 0.00921451/step, 11.9993 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45312000 1838.0711 10495.7771 6829.5200 79.7819 -81625.9005 712.4221 0.0000 0.0000 24483.2156 -37187.1127 311.1359 -61670.3283 -37011.5288 308.9861 116.1531 127.7120 350904.3175 10.2641 10.1015 PRESSURE: 45312500 32.233 -424.346 -181.156 -424.346 -167.055 -137.701 -181.156 -137.701 530.948 GPRESSURE: 45312500 12.1764 -395.446 -2.30762 -276.001 -135.671 -262.659 -101.625 -47.2473 576.056 PRESSAVG: 45312500 22.4584 -26.0774 70.4895 -26.0774 32.78 21.4419 70.4895 21.4419 -9.28471 GPRESSAVG: 45312500 21.6312 -24.8023 69.9452 -27.1282 30.7599 19.7409 70.3111 20.6709 -10.3773 TIMING: 45312500 CPU: 61451.5, 0.00925268/step Wall: 61451.5, 0.00925268/step, 12.0478 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45312500 1885.9807 10395.4872 6858.3451 78.1995 -81528.5005 630.5407 0.0000 0.0000 24346.7374 -37333.2099 309.4015 -61679.9473 -37154.1635 310.0181 132.0421 150.8540 349078.4048 15.3179 14.0046 LDB: ============= START OF LOAD BALANCING ============== 61457.6 LDB: ============== END OF LOAD BALANCING =============== 61457.6 LDB: =============== DONE WITH MIGRATION ================ 61457.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61458 LDB: Largest compute 3083 load 0.044945 is 13.7% of average load 0.328547 LDB: Average compute 0.011222 is 3.4% of average load 0.328547 LDB: TIME 61458 LOAD: AVG 0.328547 MAX 0.35578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61458 LOAD: AVG 0.328547 MAX 0.35578 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61458 LOAD: AVG 0.328547 MAX 0.346347 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61458 LDB: =============== DONE WITH MIGRATION ================ 61458 Info: useSync: 1 useProxySync: 0 PRESSURE: 45313000 493.68 330.108 109.033 330.108 -29.74 137.505 109.033 137.505 -97.9145 GPRESSURE: 45313000 383.831 217.77 153.024 226.846 102.435 1.46382 13.9597 108.783 -46.1363 PRESSAVG: 45313000 21.7521 -52.6402 12.8917 -52.6402 37.9343 30.9086 12.8917 30.9086 5.49782 GPRESSAVG: 45313000 22.0029 -54.9731 13.1542 -50.2072 36.6864 32.2109 11.8266 32.1312 6.50361 TIMING: 45313000 CPU: 61456.1, 0.00932972/step Wall: 61456.1, 0.00932972/step, 12.1468 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45313000 1850.5447 10350.6842 6831.3833 85.5032 -81420.7991 694.7188 0.0000 0.0000 24414.5760 -37193.3888 310.2636 -61607.9648 -37010.6488 310.2264 122.0085 146.7100 350014.9674 21.7281 21.7309 PRESSURE: 45313500 -254.129 -333.085 -213.988 -333.085 -224.039 247.938 -213.988 247.938 -101.838 GPRESSURE: 45313500 -77.8512 -366.011 -357.265 -225.667 -240.015 119.31 -155.132 99.7256 -120.279 PRESSAVG: 45313500 10.8065 -5.95745 -24.0712 -5.95745 -12.3783 38.8413 -24.0712 38.8413 2.90875 GPRESSAVG: 45313500 11.1415 -3.15466 -24.5768 -4.50556 -12.0708 38.6968 -23.9221 38.5845 2.23564 TIMING: 45313500 CPU: 61460.8, 0.00935388/step Wall: 61460.8, 0.00935388/step, 12.1769 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45313500 1916.8236 10453.5625 6913.1228 106.8113 -81405.4761 734.3405 0.0000 0.0000 24364.4656 -36916.3498 309.6268 -61280.8154 -36740.1062 310.5508 -193.3356 -146.0483 351896.1470 0.4456 0.4354 PRESSURE: 45314000 -189.074 266.602 -61.2897 266.602 64.7645 -163.928 -61.2897 -163.928 175.427 GPRESSURE: 45314000 9.23162 279.823 -51.8248 209.303 1.77679 -37.8138 22.571 -9.6011 90.2625 PRESSAVG: 45314000 0.886683 38.1335 4.45819 38.1335 15.2165 58.4933 4.45819 58.4933 18.6718 GPRESSAVG: 45314000 0.390431 36.9148 3.89256 36.8172 16.56 57.7337 5.80559 60.1854 17.9595 TIMING: 45314000 CPU: 61465.5, 0.00934227/step Wall: 61465.5, 0.00934227/step, 12.1605 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45314000 1885.3670 10564.7921 6829.2174 93.5791 -81055.7729 450.5049 0.0000 0.0000 24473.4241 -36758.8885 311.0115 -61232.3125 -36585.1655 311.3226 17.0392 33.7570 351007.4240 11.5917 11.6366 PRESSURE: 45314500 -108.327 -253.049 -284.844 -253.049 934.375 356.26 -284.844 356.26 -326.508 GPRESSURE: 45314500 18.8165 -286.369 -378.653 -339.951 910.701 418.041 -267.2 372.927 -334.313 PRESSAVG: 45314500 8.98993 -0.494315 8.46213 -0.494315 7.91769 16.8454 8.46213 16.8454 15.5866 GPRESSAVG: 45314500 10.6316 -0.954977 5.95977 -0.385315 7.02277 17.3711 7.97691 16.9083 15.0624 TIMING: 45314500 CPU: 61470.1, 0.00929774/step Wall: 61470.1, 0.00929774/step, 12.1013 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45314500 1923.2442 10511.9993 6844.3721 101.1522 -81297.0518 578.0695 0.0000 0.0000 24496.3191 -36841.8955 311.3024 -61338.2146 -36654.5718 311.8223 166.5137 198.4016 350691.5321 10.8314 10.9056 LDB: ============= START OF LOAD BALANCING ============== 61472.6 LDB: ============== END OF LOAD BALANCING =============== 61472.6 LDB: =============== DONE WITH MIGRATION ================ 61472.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61473 LDB: Largest compute 216 load 0.043017 is 13.1% of average load 0.328953 LDB: Average compute 0.011225 is 3.4% of average load 0.328953 LDB: TIME 61473 LOAD: AVG 0.328953 MAX 0.35568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61473 LOAD: AVG 0.328953 MAX 0.35568 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61473 LOAD: AVG 0.328953 MAX 0.346746 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61473 LDB: =============== DONE WITH MIGRATION ================ 61473 Info: useSync: 1 useProxySync: 0 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 -70.1028 92.6305 72.4279 92.6305 -167.23 -12.5383 72.4279 -12.5383 -2.69644 GPRESSURE: 45315000 -84.2616 -96.9303 189.351 0.753822 -68.3196 67.1845 179.284 70.3571 15.0343 PRESSAVG: 45315000 -58.3451 -14.0229 20.4713 -14.0229 38.7719 -21.5928 20.4713 -21.5928 -6.03565 GPRESSAVG: 45315000 -58.5559 -14.7275 20.848 -15.086 38.9835 -20.9012 19.1859 -22.2774 -4.93193 TIMING: 45315000 CPU: 61474.8, 0.00926764/step Wall: 61474.8, 0.00926764/step, 12.0608 hours remaining, 3914.191406 MB of memory 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 1971.0938 10445.3612 6829.1949 94.0324 -81175.8986 568.8004 0.0000 0.0000 24477.2313 -36790.1846 311.0598 -61267.4159 -36616.7393 310.9537 -80.0097 -45.8490 351061.0484 -8.5363 -8.1681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45315000 PRESSURE: 45315500 172.187 -116.86 -188.623 -116.86 -912.845 -177.87 -188.623 -177.87 192.715 GPRESSURE: 45315500 250.817 -116.686 -218.094 -255.068 -871.249 -65.2528 -100.395 -98.0333 132.775 PRESSAVG: 45315500 64.7966 8.82573 34.6386 8.82573 -23.9872 -37.0569 34.6386 -37.0569 18.2723 GPRESSAVG: 45315500 65.4591 9.41153 32.3885 8.205 -24.269 -37.5456 35.6147 -38.5409 16.6205 TIMING: 45315500 CPU: 61479.4, 0.00928328/step Wall: 61479.4, 0.00928328/step, 12.0799 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45315500 1894.0478 10522.9192 6843.6336 88.3354 -81285.8028 447.6875 0.0000 0.0000 24561.8709 -36927.3084 312.1355 -61489.1793 -36749.7179 311.2054 -182.6476 -162.5524 349663.1255 19.6939 19.2702 PRESSURE: 45316000 343.902 -147.898 -99.3502 -147.898 -131.814 392.797 -99.3502 392.797 -15.6123 GPRESSURE: 45316000 279.947 -241.199 -113.663 -137.349 -46.5425 372.167 -82.789 456.348 65.6862 PRESSAVG: 45316000 -10.6968 11.8805 53.2191 11.8805 -69.217 34.4579 53.2191 34.4579 -16.8724 GPRESSAVG: 45316000 -10.8515 10.2787 54.9533 12.9356 -70.3498 34.0207 54.831 34.8368 -17.1949 TIMING: 45316000 CPU: 61484.1, 0.00930343/step Wall: 61484.1, 0.00930343/step, 12.1048 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45316000 1925.7255 10545.1783 6822.6985 104.0570 -81622.9930 751.3682 0.0000 0.0000 24389.6722 -37084.2932 309.9471 -61473.9654 -36910.4283 310.1051 65.4919 99.6970 350534.2631 -32.2621 -32.7987 LDB: ============= START OF LOAD BALANCING ============== 61487.4 LDB: ============== END OF LOAD BALANCING =============== 61487.4 LDB: =============== DONE WITH MIGRATION ================ 61487.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61487.8 LDB: Largest compute 3083 load 0.043277 is 13.2% of average load 0.329030 LDB: Average compute 0.011192 is 3.4% of average load 0.329030 LDB: TIME 61487.8 LOAD: AVG 0.32903 MAX 0.352607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61487.8 LOAD: AVG 0.32903 MAX 0.352607 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61487.8 LOAD: AVG 0.32903 MAX 0.346908 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61487.8 LDB: =============== DONE WITH MIGRATION ================ 61487.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45316500 159.167 49.0472 51.3298 49.0472 -348.085 299.736 51.3298 299.736 -429.173 GPRESSURE: 45316500 41.108 258.968 18.5291 124.804 -300.363 303.863 -45.4894 281.697 -260.418 PRESSAVG: 45316500 -56.6449 -63.7221 8.39368 -63.7221 19.8487 21.9175 8.39368 21.9175 -2.62894 GPRESSAVG: 45316500 -57.1092 -62.2421 6.56846 -63.7867 20.3419 22.5377 8.64446 23.0798 -1.82195 TIMING: 45316500 CPU: 61488.7, 0.00931412/step Wall: 61488.7, 0.00931412/step, 12.1174 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45316500 1861.5998 10393.0773 6885.9197 83.3990 -81713.4853 687.5458 0.0000 0.0000 24454.7517 -37347.1921 310.7742 -61801.9437 -37165.1690 309.9731 -206.0301 -173.2243 350279.5893 -13.1417 -12.8631 PRESSURE: 45317000 -128.913 -21.0691 -5.92803 -21.0691 64.5809 -273.565 -5.92803 -273.565 -326.388 GPRESSURE: 45317000 -133.491 31.9724 33.3994 -63.885 82.366 -311.275 -74.4524 -125.489 -278.4 PRESSAVG: 45317000 -6.82541 -14.3357 23.9016 -14.3357 -7.30898 8.01782 23.9016 8.01782 -18.8243 GPRESSAVG: 45317000 -4.59392 -16.4931 23.443 -16.4087 -6.78526 5.66644 24.1689 8.79819 -18.3197 TIMING: 45317000 CPU: 61493.4, 0.00929429/step Wall: 61493.4, 0.00929429/step, 12.0903 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45317000 1813.4984 10485.1472 6871.9718 107.2639 -81295.7011 505.6504 0.0000 0.0000 24323.3937 -37188.7757 309.1049 -61512.1694 -37009.9697 309.4368 -130.2398 -109.8418 350832.3924 -10.9862 -9.8996 PRESSURE: 45317500 212.883 456.303 -139.631 456.303 -332.88 -327.227 -139.631 -327.227 26.51 GPRESSURE: 45317500 229.49 540.12 -192.262 380.629 -437.336 -170.967 -237.968 -524.126 214.726 PRESSAVG: 45317500 -34.0736 41.6304 -10.6916 41.6304 44.8084 -80.2846 -10.6916 -80.2846 -3.66696 GPRESSAVG: 45317500 -35.4077 42.5694 -11.2834 40.1345 44.7876 -78.7855 -12.1916 -81.0695 -3.59303 TIMING: 45317500 CPU: 61498, 0.00933978/step Wall: 61498, 0.00933978/step, 12.1482 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45317500 1957.2896 10366.3211 6843.0197 83.2397 -81655.4942 659.9946 0.0000 0.0000 24352.8845 -37392.7450 309.4796 -61745.6295 -37220.2059 308.7913 -31.1625 2.2933 349766.0186 2.3559 1.9289 LDB: ============= START OF LOAD BALANCING ============== 61502.4 LDB: ============== END OF LOAD BALANCING =============== 61502.4 LDB: =============== DONE WITH MIGRATION ================ 61502.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61502.7 LDB: Largest compute 3084 load 0.043517 is 13.2% of average load 0.328587 LDB: Average compute 0.011241 is 3.4% of average load 0.328587 LDB: TIME 61502.7 LOAD: AVG 0.328587 MAX 0.354104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61502.7 LOAD: AVG 0.328587 MAX 0.354104 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61502.7 LOAD: AVG 0.328587 MAX 0.346302 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61502.7 LDB: =============== DONE WITH MIGRATION ================ 61502.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45318000 107.214 -88.9917 -236.396 -88.9917 357.972 204.074 -236.396 204.074 256.041 GPRESSURE: 45318000 94.5181 -28.5426 -322.254 -92.8281 497.891 105.02 -161.186 212.15 235.062 PRESSAVG: 45318000 49.1539 -27.979 -63.836 -27.979 15.5342 -82.4217 -63.836 -82.4217 11.3937 GPRESSAVG: 45318000 49.5883 -29.2352 -61.8058 -26.8006 15.9584 -81.9838 -63.4312 -83.1153 10.7225 TIMING: 45318000 CPU: 61502.7, 0.00930437/step Wall: 61502.7, 0.00930437/step, 12.1009 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45318000 1893.6708 10449.5765 6868.2600 87.6209 -81736.9791 784.9260 0.0000 0.0000 24314.1740 -37338.7509 308.9877 -61652.9249 -37162.2829 308.9623 240.4090 275.8235 348731.7608 25.3606 25.4231 PRESSURE: 45318500 -40.1735 25.0779 -82.2354 25.0779 358.259 26.0255 -82.2354 26.0255 -159.251 GPRESSURE: 45318500 -133.598 214.574 -66.1162 -42.0844 352.361 108.531 -90.3037 -203.968 -0.20045 PRESSAVG: 45318500 -101.825 -26.2391 -48.3229 -26.2391 52.9849 -76.0818 -48.3229 -76.0818 -0.350845 GPRESSAVG: 45318500 -102.033 -25.4951 -48.8631 -28.498 54.1991 -77.5308 -49.1314 -75.771 0.0230185 TIMING: 45318500 CPU: 61507.4, 0.00934723/step Wall: 61507.4, 0.00934723/step, 12.1553 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45318500 1871.6079 10461.2955 6800.4643 92.4252 -81764.1230 738.6542 0.0000 0.0000 24363.7423 -37435.9336 309.6176 -61799.6759 -37264.8800 309.0041 52.9450 72.8544 349004.3394 -16.3972 -15.9371 PRESSURE: 45319000 124.998 -12.1946 175.258 -12.1946 349.304 210.754 175.258 210.754 170.813 GPRESSURE: 45319000 83.5153 13.5442 241.789 -124.393 353.549 189.941 332.119 390.161 172.214 PRESSAVG: 45319000 -75.3996 -55.489 16.5245 -55.489 39.2164 21.7765 16.5245 21.7765 0.460641 GPRESSAVG: 45319000 -75.8634 -56.1841 18.628 -55.7177 38.3457 21.1835 14.2343 25.7351 -0.86997 TIMING: 45319000 CPU: 61512, 0.00931555/step Wall: 61512, 0.00931555/step, 12.1128 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45319000 1865.4040 10345.9013 6867.0624 81.6762 -81326.0066 648.2194 0.0000 0.0000 24509.3787 -37008.3645 311.4684 -61517.7432 -36818.3527 309.2931 215.0383 203.0926 350327.0263 -11.9075 -12.7959 LDB: ============= START OF LOAD BALANCING ============== 61517.2 LDB: ============== END OF LOAD BALANCING =============== 61517.2 LDB: =============== DONE WITH MIGRATION ================ 61517.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61517.6 LDB: Largest compute 1382 load 0.043578 is 13.2% of average load 0.328954 LDB: Average compute 0.011239 is 3.4% of average load 0.328954 LDB: TIME 61517.6 LOAD: AVG 0.328954 MAX 0.353189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61517.6 LOAD: AVG 0.328954 MAX 0.353189 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61517.6 LOAD: AVG 0.328954 MAX 0.346785 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61517.6 LDB: =============== DONE WITH MIGRATION ================ 61517.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45319500 -237.505 33.7901 -237.784 33.7901 -318.763 110.508 -237.784 110.508 -629.537 GPRESSURE: 45319500 -251.876 -17.6476 -144.881 42.7478 -189.757 84.2128 -153.479 -61.6086 -802.579 PRESSAVG: 45319500 32.3192 -33.7055 -36.0038 -33.7055 -15.1048 6.90867 -36.0038 6.90867 1.33277 GPRESSAVG: 45319500 31.8853 -34.689 -36.9393 -32.6952 -15.4136 5.02827 -32.8695 7.2662 1.80408 TIMING: 45319500 CPU: 61516.6, 0.00925244/step Wall: 61516.6, 0.00925244/step, 12.0295 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45319500 1889.3587 10477.9784 6875.5299 97.1184 -81015.8994 382.8595 0.0000 0.0000 24374.9265 -36918.1280 309.7597 -61293.0545 -36734.8411 309.0477 -395.2682 -414.7372 350878.2743 6.1824 6.0919 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 343.423 133.605 -42.4089 133.605 -270.9 -182.582 -42.4089 -182.582 -142.063 GPRESSURE: 45320000 259.064 109.575 61.6727 122.625 -114.287 -220.283 140.229 -280.14 -117.753 PRESSAVG: 45320000 -35.383 1.20552 -9.77127 1.20552 3.38245 10.0745 -9.77127 10.0745 -8.94198 GPRESSAVG: 45320000 -33.4764 1.88552 -10.1079 0.0493566 2.68814 10.4566 -8.90558 9.41093 -7.51703 TIMING: 45320000 CPU: 61521.3, 0.00924873/step Wall: 61521.3, 0.00924873/step, 12.0233 hours remaining, 3914.191406 MB of memory 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 1928.4383 10455.5541 6835.4586 105.1355 -81328.6931 587.0890 0.0000 0.0000 24484.0453 -36932.9723 311.1464 -61417.0175 -36758.4587 310.6314 -23.1800 9.0081 350621.3899 -13.6475 -12.7684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45320000 PRESSURE: 45320500 -58.3528 20.3499 176.214 20.3499 -180.251 -32.5336 176.214 -32.5336 391.858 GPRESSURE: 45320500 -76.5086 -29.1414 234.804 -66.2005 -74.9614 -67.7148 27.9457 -149.412 418.148 PRESSAVG: 45320500 30.1001 35.0257 19.9908 35.0257 -49.3928 -76.1858 19.9908 -76.1858 -14.6782 GPRESSAVG: 45320500 29.868 34.3029 21.3166 35.6825 -46.4328 -74.6597 19.227 -76.7898 -15.564 TIMING: 45320500 CPU: 61525.9, 0.00930851/step Wall: 61525.9, 0.00930851/step, 12.0998 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45320500 1929.5974 10359.8936 6861.0684 91.6035 -81460.0835 740.0843 0.0000 0.0000 24315.7252 -37162.1112 309.0074 -61477.8363 -36979.5244 309.8131 51.0847 88.8925 350572.8547 -11.3236 -10.7096 LDB: ============= START OF LOAD BALANCING ============== 61532.1 LDB: ============== END OF LOAD BALANCING =============== 61532.1 LDB: =============== DONE WITH MIGRATION ================ 61532.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61532.5 LDB: Largest compute 1040 load 0.044523 is 13.5% of average load 0.329715 LDB: Average compute 0.011236 is 3.4% of average load 0.329715 LDB: TIME 61532.5 LOAD: AVG 0.329715 MAX 0.36834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61532.5 LOAD: AVG 0.329715 MAX 0.36834 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61532.5 LOAD: AVG 0.329715 MAX 0.34761 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61532.5 LDB: =============== DONE WITH MIGRATION ================ 61532.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45321000 -44.7265 -273.022 289.769 -273.022 -165.025 -55.886 289.769 -55.886 -4.00909 GPRESSURE: 45321000 -91.2787 -372.579 338.774 -306.632 4.08273 -126.499 132.617 -310.53 23.168 PRESSAVG: 45321000 20.4671 46.2499 9.5528 46.2499 -42.1674 -6.84823 9.5528 -6.84823 9.1919 GPRESSAVG: 45321000 17.8634 45.2447 8.86738 45.0373 -41.3176 -7.79533 7.97933 -3.09579 8.99873 TIMING: 45321000 CPU: 61530.6, 0.00936476/step Wall: 61530.6, 0.00936476/step, 12.1716 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45321000 1895.8051 10304.7684 6819.2731 86.1747 -81220.3240 487.0700 0.0000 0.0000 24139.0711 -37488.1615 306.7625 -61627.2327 -37306.4404 308.5467 -71.2536 -21.3427 349339.3621 -4.1694 -4.8185 PRESSURE: 45321500 -61.6295 -92.6475 30.8787 -92.6475 -150.31 -117.036 30.8787 -117.036 135.843 GPRESSURE: 45321500 -13.7956 -63.0336 -13.6183 37.1862 -1.69012 0.941052 25.1189 -89.9463 24.4646 PRESSAVG: 45321500 -13.7261 72.3779 -16.73 72.3779 45.2744 15.9962 -16.73 15.9962 16.7078 GPRESSAVG: 45321500 -13.5202 74.3471 -16.7759 71.5042 44.7763 18.1047 -15.1367 15.3231 16.0173 TIMING: 45321500 CPU: 61535.2, 0.00923782/step Wall: 61535.2, 0.00923781/step, 12.0053 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45321500 1902.0830 10419.6868 6853.8573 89.1326 -81451.4016 619.9064 0.0000 0.0000 24454.0004 -37112.7350 310.7646 -61566.7355 -36935.4252 308.6061 -25.3655 2.9930 350380.4343 16.0854 15.7578 PRESSURE: 45322000 -101.556 306.308 -65.0826 306.308 -35.0743 -117.265 -65.0826 -117.265 137.158 GPRESSURE: 45322000 -154.323 297.783 -46.0942 109.329 58.8915 -68.6822 17.0107 11.9877 215.561 PRESSAVG: 45322000 33.63 -32.1491 -5.81653 -32.1491 -38.6658 -21.3942 -5.81653 -21.3942 19.8311 GPRESSAVG: 45322000 32.2653 -33.3517 -4.39516 -32.9764 -39.6383 -21.853 -4.28899 -18.2857 21.8264 TIMING: 45322000 CPU: 61539.9, 0.00931601/step Wall: 61539.9, 0.00931601/step, 12.1056 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45322000 1910.3873 10550.4752 6854.5472 88.8142 -81434.5945 533.4296 0.0000 0.0000 24388.3949 -37108.5461 309.9309 -61496.9410 -36928.9180 310.2606 0.1760 40.0431 348382.7752 4.9318 4.8178 PRESSURE: 45322500 -303.659 -4.75699 31.7462 -4.75699 -577.811 12.3554 31.7462 12.3554 -164.383 GPRESSURE: 45322500 -225.34 -2.67355 -41.8391 -48.6607 -608.025 -70.3374 -48.6048 -174.484 -233.237 PRESSAVG: 45322500 120.539 30.9654 47.5078 30.9654 -47.9003 -31.8815 47.5078 -31.8815 6.99835 GPRESSAVG: 45322500 120.552 31.5572 48.5013 29.7798 -47.1653 -30.8549 47.0704 -31.061 5.94991 TIMING: 45322500 CPU: 61544.5, 0.00933222/step Wall: 61544.5, 0.00933222/step, 12.1254 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45322500 1945.5460 10390.5599 6855.0101 93.8761 -81535.4935 645.2780 0.0000 0.0000 24397.7238 -37207.4997 310.0494 -61605.2235 -37027.5621 310.5378 -348.6179 -355.5339 349753.8103 26.5457 26.4455 LDB: ============= START OF LOAD BALANCING ============== 61547 LDB: ============== END OF LOAD BALANCING =============== 61547 LDB: =============== DONE WITH MIGRATION ================ 61547 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61547.4 LDB: Largest compute 1404 load 0.044995 is 13.7% of average load 0.328326 LDB: Average compute 0.011208 is 3.4% of average load 0.328326 LDB: TIME 61547.4 LOAD: AVG 0.328326 MAX 0.356154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61547.4 LOAD: AVG 0.328326 MAX 0.356154 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61547.4 LOAD: AVG 0.328326 MAX 0.345917 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61547.4 LDB: =============== DONE WITH MIGRATION ================ 61547.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45323000 -479.362 -369.597 41.5348 -369.597 -59.5307 -178.927 41.5348 -178.927 77.1009 GPRESSURE: 45323000 -391.48 -286.974 57.18 -315.966 -24.8296 -187.791 -25.8503 -172.963 -34.1197 PRESSAVG: 45323000 27.3386 -42.9449 55.361 -42.9449 -64.7312 30.1176 55.361 30.1176 8.31944 GPRESSAVG: 45323000 27.5112 -43.3908 55.8292 -42.5909 -63.7911 30.0163 54.5366 31.2634 8.50738 TIMING: 45323000 CPU: 61549.2, 0.00935319/step Wall: 61549.2, 0.0093532/step, 12.1514 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45323000 2006.7521 10439.6754 6825.3294 76.8370 -81655.8955 538.5258 0.0000 0.0000 24373.2534 -37395.5224 309.7385 -61768.7758 -37213.2058 309.6881 -153.9306 -150.1430 350003.8336 -9.6910 -9.2575 PRESSURE: 45323500 193.39 225.467 -125.312 225.467 96.5259 46.8293 -125.312 46.8293 -254.105 GPRESSURE: 45323500 176.521 136.671 27.2204 133.305 118.314 168.389 -32.2722 108.024 -161.425 PRESSAVG: 45323500 4.00467 -40.1803 20.0961 -40.1803 -42.1026 -6.02194 20.0961 -6.02194 -17.5578 GPRESSAVG: 45323500 6.19571 -41.529 17.7258 -40.9571 -41.6731 -5.77304 20.5566 -5.04571 -15.8405 TIMING: 45323500 CPU: 61553.9, 0.00931187/step Wall: 61553.9, 0.00931187/step, 12.0964 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45323500 1884.3834 10418.5789 6856.0843 86.7116 -81388.4365 454.7985 0.0000 0.0000 24158.8496 -37529.0302 307.0138 -61687.8798 -37351.3989 308.7775 11.9370 44.4700 350482.5935 -18.5519 -17.1059 PRESSURE: 45324000 166.854 -281.442 -167.711 -281.442 -230.109 23.8731 -167.711 23.8731 347.185 GPRESSURE: 45324000 155.177 -81.8069 -226.676 -372.448 -188.618 58.4261 -160.885 229.203 399.777 PRESSAVG: 45324000 2.65121 -53.6996 15.6107 -53.6996 -10.6841 -10.5947 15.6107 -10.5947 25.7056 GPRESSAVG: 45324000 2.32519 -51.0681 18.9312 -54.3114 -9.01699 -11.1739 12.4678 -11.9157 26.0716 TIMING: 45324000 CPU: 61558.5, 0.00933407/step Wall: 61558.5, 0.00933407/step, 12.1239 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45324000 1856.2091 10480.1006 6858.9598 92.7816 -81455.2812 582.8046 0.0000 0.0000 24283.1921 -37301.2333 308.5940 -61584.4254 -37128.2939 308.0218 94.6434 122.1119 349299.4115 5.8909 6.4599 LDB: ============= START OF LOAD BALANCING ============== 61561.9 LDB: ============== END OF LOAD BALANCING =============== 61561.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61561.9 LDB: ============= START OF LOAD BALANCING ============== 61562.3 LDB: Largest compute 1536 load 0.041386 is 12.6% of average load 0.329510 LDB: Average compute 0.011222 is 3.4% of average load 0.329510 LDB: TIME 61562.3 LOAD: AVG 0.32951 MAX 0.352647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61562.3 LOAD: AVG 0.32951 MAX 0.352647 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61562.3 LOAD: AVG 0.32951 MAX 0.346853 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61562.3 LDB: =============== DONE WITH MIGRATION ================ 61562.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45324500 25.4894 257.845 124.578 257.845 363.039 -345.388 124.578 -345.388 -536.304 GPRESSURE: 45324500 51.1965 81.2457 184.568 107.492 353.225 -92.9033 109.845 -468.795 -458.976 PRESSAVG: 45324500 19.1352 17.1845 20.4896 17.1845 -0.859678 -63.636 20.4896 -63.636 7.62714 GPRESSAVG: 45324500 18.7988 18.5001 18.6455 14.9205 1.23548 -62.1935 18.7296 -61.7127 7.25673 TIMING: 45324500 CPU: 61563.2, 0.00931226/step Wall: 61563.2, 0.00931226/step, 12.0943 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45324500 1902.2372 10462.5188 6888.2892 98.1093 -81527.9413 785.3593 0.0000 0.0000 24408.3454 -36983.0820 310.1844 -61391.4275 -36809.7659 310.4436 -49.2585 -18.1849 351686.1797 8.6342 9.0970 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 -156.924 -21.2724 -299.761 -21.2724 -14.8499 256.647 -299.761 256.647 261.909 GPRESSURE: 45325000 -43.1612 -49.2173 -421.783 12.7838 -11.787 193.112 -241.7 17.0556 216.417 PRESSAVG: 45325000 -13.257 29.3294 -21.2994 29.3294 -65.1183 -1.24052 -21.2994 -1.24052 1.3641 GPRESSAVG: 45325000 -12.2335 29.9737 -21.6294 29.5519 -64.7767 -1.52856 -19.6089 -2.60539 1.06519 TIMING: 45325000 CPU: 61567.8, 0.00930006/step Wall: 61567.8, 0.00930006/step, 12.0772 hours remaining, 3914.191406 MB of memory 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 1895.9843 10454.3443 6804.1590 92.4600 -81565.9548 643.9435 0.0000 0.0000 24434.8798 -37240.1839 310.5216 -61675.0637 -37063.5297 309.1186 30.0451 53.8228 351950.7097 -25.6704 -25.3150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45325000 PRESSURE: 45325500 -380.156 68.1835 -136.288 68.1835 105.566 22.1229 -136.288 22.1229 171.978 GPRESSURE: 45325500 -360.812 118.326 -312.907 133.732 158.101 106.461 -179.462 86.6423 127.548 PRESSAVG: 45325500 26.779 5.80561 -11.207 5.80561 16.442 31.8587 -11.207 31.8587 7.61976 GPRESSAVG: 45325500 26.2059 5.03758 -9.94054 4.2423 18.4 33.0069 -12.086 32.3516 6.55348 TIMING: 45325500 CPU: 61572.5, 0.00927366/step Wall: 61572.5, 0.00927366/step, 12.0416 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45325500 1886.4498 10323.9573 6846.1642 94.8648 -81107.4487 498.2393 0.0000 0.0000 24259.4167 -37198.3567 308.2918 -61457.7734 -37012.7765 308.8018 -34.2044 -25.0543 351425.7343 16.9469 17.0531 LDB: ============= START OF LOAD BALANCING ============== 61576.8 LDB: ============== END OF LOAD BALANCING =============== 61576.8 LDB: =============== DONE WITH MIGRATION ================ 61576.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61577.2 LDB: Largest compute 1536 load 0.041532 is 12.6% of average load 0.328912 LDB: Average compute 0.011200 is 3.4% of average load 0.328912 LDB: TIME 61577.2 LOAD: AVG 0.328912 MAX 0.350112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61577.2 LOAD: AVG 0.328912 MAX 0.350112 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61577.2 LOAD: AVG 0.328912 MAX 0.346745 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61577.2 LDB: =============== DONE WITH MIGRATION ================ 61577.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45326000 147.169 -63.6155 -63.9969 -63.6155 616.541 -197.562 -63.9969 -197.562 172.283 GPRESSURE: 45326000 332.536 269.149 -47.7121 -68.2524 488.6 -231.051 41.5767 -219.664 167.512 PRESSAVG: 45326000 42.1658 -27.3737 -49.4238 -27.3737 -69.209 -56.1664 -49.4238 -56.1664 3.12885 GPRESSAVG: 45326000 41.0141 -28.8332 -49.2868 -25.2493 -68.0922 -58.3956 -49.2836 -57.6803 3.75599 TIMING: 45326000 CPU: 61577.1, 0.00927456/step Wall: 61577.1, 0.00927456/step, 12.0415 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45326000 1901.7663 10467.1553 6867.1116 83.0807 -81593.8204 1020.0224 0.0000 0.0000 24346.0988 -36908.5853 309.3934 -61254.6841 -36739.2839 309.3188 311.9978 329.5493 350653.1349 -7.9715 -7.7740 PRESSURE: 45326500 125.088 -372.691 230.856 -372.691 135.704 342.394 230.856 342.394 -55.3575 GPRESSURE: 45326500 -38.768 -238.756 265.529 -235.782 323.349 335.196 117.9 331.993 22.1013 PRESSAVG: 45326500 63.6634 49.6475 7.92301 49.6475 -35.8014 -9.73341 7.92301 -9.73341 -11.1601 GPRESSAVG: 45326500 65.2503 51.2928 10.7609 49.7388 -34.8105 -9.68519 4.58427 -10.4385 -13.1883 TIMING: 45326500 CPU: 61581.8, 0.00929801/step Wall: 61581.8, 0.00929801/step, 12.0706 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45326500 1876.9041 10525.7035 6809.7987 83.0607 -81516.2035 681.1049 0.0000 0.0000 24560.4945 -36979.1372 312.1180 -61539.6316 -36803.9872 311.1551 68.4780 102.2273 350506.1709 5.5673 5.7505 PRESSURE: 45327000 -253.059 21.2802 -207.571 21.2802 -204.56 -148.458 -207.571 -148.458 -332.967 GPRESSURE: 45327000 -138.074 -6.41658 -309.499 -47.9576 -231.365 -231.709 -191.638 -171.847 -309.619 PRESSAVG: 45327000 49.5341 42.4772 -24.4954 42.4772 -71.7445 -8.00474 -24.4954 -8.00474 1.156 GPRESSAVG: 45327000 48.5426 41.3954 -25.5514 41.1921 -71.7111 -9.32826 -24.4167 -5.51953 2.16553 TIMING: 45327000 CPU: 61586.4, 0.00931917/step Wall: 61586.4, 0.00931917/step, 12.0968 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45327000 1969.6553 10453.7615 6864.8426 92.3334 -81118.2444 603.2091 0.0000 0.0000 24428.2494 -36706.1931 310.4374 -61134.4426 -36526.8295 310.8796 -263.5287 -226.3528 350321.4968 -7.0181 -7.0010 LDB: ============= START OF LOAD BALANCING ============== 61591.7 LDB: ============== END OF LOAD BALANCING =============== 61591.7 LDB: =============== DONE WITH MIGRATION ================ 61591.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61592 LDB: Largest compute 1382 load 0.042758 is 13.0% of average load 0.328954 LDB: Average compute 0.011237 is 3.4% of average load 0.328954 LDB: TIME 61592.1 LOAD: AVG 0.328954 MAX 0.353634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61592.1 LOAD: AVG 0.328954 MAX 0.353634 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61592.1 LOAD: AVG 0.328954 MAX 0.346848 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61592.1 LDB: =============== DONE WITH MIGRATION ================ 61592.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45327500 -526.077 254.293 39.0404 254.293 -87.715 -35.782 39.0404 -35.782 275.761 GPRESSURE: 45327500 -350.351 377.244 139.112 206.064 -143.683 -55.2207 -5.04534 -91.5906 216.441 PRESSAVG: 45327500 27.6996 -27.15 18.2637 -27.15 -39.6263 -35.8992 18.2637 -35.8992 -25.3858 GPRESSAVG: 45327500 27.2552 -28.8178 15.9292 -27.1137 -39.4177 -36.5679 19.4808 -34.7541 -25.8427 TIMING: 45327500 CPU: 61591.1, 0.00930725/step Wall: 61591.1, 0.00930725/step, 12.08 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45327500 1905.3936 10447.8058 6808.6860 89.6092 -81278.5266 455.3041 0.0000 0.0000 24495.1714 -37076.5565 311.2878 -61571.7280 -36900.7605 310.6154 -112.6769 -92.5308 350428.8335 -12.4375 -12.6684 PRESSURE: 45328000 61.3126 -278.397 112.697 -278.397 -68.8061 408.106 112.697 408.106 456.815 GPRESSURE: 45328000 140.581 -186.255 86.1282 -148.2 -10.082 321.824 68.6232 242.545 389.185 PRESSAVG: 45328000 -46.7986 66.0246 -5.62824 66.0246 0.642626 -38.625 -5.62824 -38.625 20.0673 GPRESSAVG: 45328000 -45.2143 66.6901 -4.39672 65.8228 2.22498 -38.4565 -5.08595 -38.6772 18.8181 TIMING: 45328000 CPU: 61595.7, 0.00932729/step Wall: 61595.7, 0.00932729/step, 12.1048 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45328000 1840.1765 10305.1695 6861.2904 89.5202 -81429.3469 644.1958 0.0000 0.0000 24197.1758 -37491.8187 307.5009 -61688.9945 -37313.6844 309.7349 149.7737 173.2277 349849.7914 -8.6962 -8.0571 PRESSURE: 45328500 217.658 123.7 227.031 123.7 -166.578 72.9456 227.031 72.9456 -201.919 GPRESSURE: 45328500 250.374 115.476 176.199 66.6397 -40.5407 114.424 211.745 -85.5716 -232.797 PRESSAVG: 45328500 35.3708 -26.1326 4.44665 -26.1326 7.26856 -88.554 4.44665 -88.554 -0.0587962 GPRESSAVG: 45328500 34.1011 -24.6819 5.58839 -25.4448 6.11191 -89.9229 2.38104 -87.2931 -0.582594 TIMING: 45328500 CPU: 61600.4, 0.00931494/step Wall: 61600.4, 0.00931495/step, 12.0874 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45328500 1833.6301 10352.9659 6849.2569 94.3303 -81398.6940 614.4961 0.0000 0.0000 24419.0296 -37234.9851 310.3202 -61654.0147 -37053.2312 308.5992 -50.2796 -7.6548 350100.7165 14.1935 13.2101 LDB: ============= START OF LOAD BALANCING ============== 61606.6 LDB: ============== END OF LOAD BALANCING =============== 61606.6 LDB: =============== DONE WITH MIGRATION ================ 61606.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61606.9 LDB: Largest compute 3083 load 0.044255 is 13.5% of average load 0.328553 LDB: Average compute 0.011187 is 3.4% of average load 0.328553 LDB: TIME 61606.9 LOAD: AVG 0.328553 MAX 0.354693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61606.9 LOAD: AVG 0.328553 MAX 0.354693 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61606.9 LOAD: AVG 0.328553 MAX 0.346329 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61607 LDB: =============== DONE WITH MIGRATION ================ 61607 Info: useSync: 1 useProxySync: 0 PRESSURE: 45329000 117.514 -294.799 167.838 -294.799 -230.665 16.298 167.838 16.298 -383.609 GPRESSURE: 45329000 32.6963 -154.757 243.334 -211.002 -30.4788 -84.8512 42.4203 244.174 -412.239 PRESSAVG: 45329000 31.9036 28.2367 -20.1601 28.2367 -15.0745 23.3401 -20.1601 23.3401 -1.35431 GPRESSAVG: 45329000 28.9372 30.6527 -23.4034 25.592 -13.5429 24.2834 -19.5121 24.1812 -0.0881609 TIMING: 45329000 CPU: 61605.1, 0.00929829/step Wall: 61605.1, 0.00929829/step, 12.0645 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45329000 1883.2832 10409.2597 6910.9770 93.1699 -81565.0405 816.8805 0.0000 0.0000 24630.5921 -36820.8781 313.0088 -61451.4702 -36640.5973 310.0404 -165.5867 -136.6737 351133.2588 5.1583 5.1021 PRESSURE: 45329500 -58.4028 213.937 -290.645 213.937 87.921 159.185 -290.645 159.185 -309.27 GPRESSURE: 45329500 110.41 232.566 -204.168 203.056 136.499 286.037 -397.071 54.3344 -423.195 PRESSAVG: 45329500 8.49379 19.1356 -17.3 19.1356 -17.9686 0.446075 -17.3 0.446075 4.63851 GPRESSAVG: 45329500 7.52185 16.6369 -18.8711 19.8489 -17.8376 0.611092 -17.6191 -0.621922 4.87014 TIMING: 45329500 CPU: 61609.7, 0.00927131/step Wall: 61609.7, 0.00927131/step, 12.0282 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45329500 1876.8209 10533.4623 6930.1934 93.0261 -81072.3728 444.6309 0.0000 0.0000 24496.5116 -36697.7277 311.3049 -61194.2393 -36527.2086 310.5660 -93.2507 -58.7619 350487.2849 -1.6121 -1.8152 PRESSURE: 45330000 -173.346 60.3912 -291.965 60.3912 22.089 196.083 -291.965 196.083 130.807 GPRESSURE: 45330000 -127.78 -42.1522 -279.653 -4.18566 -49.3271 149.017 -194.872 214.408 199.816 PRESSAVG: 45330000 -11.6542 19.1983 14.189 19.1983 3.20211 -3.24552 14.189 -3.24552 -7.11601 GPRESSAVG: 45330000 -12.493 19.4058 14.2493 16.8271 3.39568 -4.88901 13.493 -0.985665 -6.05504 TIMING: 45330000 CPU: 61614.3, 0.00926247/step Wall: 61614.3, 0.00926247/step, 12.0155 hours remaining, 3914.191406 MB of memory 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 1884.0124 10471.0396 6874.7462 85.3947 -81510.1451 651.5328 0.0000 0.0000 24507.0573 -37036.3622 311.4389 -61543.4195 -36851.8011 310.5783 -6.8166 7.5697 349874.8623 -5.1894 -5.0508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45330000 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: 45330500 -474.158 -72.0874 -143.551 -72.0874 -494.558 256.034 -143.551 256.034 -625.056 GPRESSURE: 45330500 -481.262 2.60198 -272.052 -76.5164 -451.151 213.302 53.8643 167.008 -601.441 PRESSAVG: 45330500 -21.8595 36.8777 16.3956 36.8777 53.6131 -38.8725 16.3956 -38.8725 -18.3032 GPRESSAVG: 45330500 -21.2756 35.0303 15.4577 36.037 54.3565 -38.135 18.3456 -38.4761 -18.0736 TIMING: 45330500 CPU: 61619, 0.00929885/step Wall: 61619, 0.00929885/step, 12.0614 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45330500 1903.5778 10469.3118 6832.5515 84.0954 -81478.8844 650.2300 0.0000 0.0000 24442.9537 -37096.1641 310.6242 -61539.1178 -36918.6101 310.5499 -531.2573 -511.2844 351721.4212 4.4835 5.0024 LDB: ============= START OF LOAD BALANCING ============== 61621.4 LDB: ============== END OF LOAD BALANCING =============== 61621.4 LDB: =============== DONE WITH MIGRATION ================ 61621.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61621.8 LDB: Largest compute 3084 load 0.042976 is 13.1% of average load 0.328635 LDB: Average compute 0.011201 is 3.4% of average load 0.328635 LDB: TIME 61621.8 LOAD: AVG 0.328635 MAX 0.351988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61621.8 LOAD: AVG 0.328635 MAX 0.351988 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61621.8 LOAD: AVG 0.328635 MAX 0.34649 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61621.8 LDB: =============== DONE WITH MIGRATION ================ 61621.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45331000 -193.504 248.491 -335.551 248.491 -424.483 -141.154 -335.551 -141.154 -247.28 GPRESSURE: 45331000 -123.431 209.042 -309.493 248.721 -274.635 -254.46 -330.08 -221.569 -379.365 PRESSAVG: 45331000 -23.5327 -4.01286 5.95761 -4.01286 -39.7768 -34.6911 5.95761 -34.6911 16.1733 GPRESSAVG: 45331000 -21.9932 -4.21734 5.25411 -4.99156 -40.3063 -34.3371 4.78153 -35.7357 14.7083 TIMING: 45331000 CPU: 61623.6, 0.00929674/step Wall: 61623.6, 0.00929674/step, 12.0574 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45331000 1982.0830 10507.5901 6828.0090 99.0628 -81225.5483 540.5779 0.0000 0.0000 24288.1479 -36980.0775 308.6569 -61268.2254 -36802.3374 310.7259 -288.4224 -259.1438 350988.7823 -15.7121 -15.8638 PRESSURE: 45331500 47.256 225.337 -254.349 225.337 -272.409 161.974 -254.349 161.974 -155.864 GPRESSURE: 45331500 -7.17734 102.993 -203.893 213.759 -99.126 52.0426 -260.13 176.341 -213.315 PRESSAVG: 45331500 14.9175 45.7823 -26.0087 45.7823 -19.6066 -44.8641 -26.0087 -44.8641 -3.66783 GPRESSAVG: 45331500 14.6785 44.9832 -25.3649 47.8108 -19.7703 -44.6682 -25.431 -46.9566 -2.99404 TIMING: 45331500 CPU: 61628.2, 0.00924778/step Wall: 61628.2, 0.00924778/step, 11.9926 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45331500 1880.5554 10482.0222 6904.7019 84.6383 -81141.4505 517.7606 0.0000 0.0000 24481.2293 -36790.5428 311.1106 -61271.7721 -36624.2890 310.2882 -127.0056 -106.5394 350430.0191 -2.7856 -2.6953 PRESSURE: 45332000 -169.691 167.564 290.343 167.564 326.871 -387.639 290.343 -387.639 531.89 GPRESSURE: 45332000 56.4491 153.679 301.338 201.27 174.081 -358.81 285.527 -210.188 496.054 PRESSAVG: 45332000 -16.0352 -14.3634 -42.2854 -14.3634 37.3827 25.6645 -42.2854 25.6645 -22.6919 GPRESSAVG: 45332000 -15.3564 -13.0538 -43.6223 -14.3855 36.1409 24.526 -42.9668 24.9647 -24.0113 TIMING: 45332000 CPU: 61632.9, 0.00926188/step Wall: 61632.9, 0.00926188/step, 12.0096 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45332000 1874.9657 10548.1732 6852.1204 104.8107 -81420.7760 781.8064 0.0000 0.0000 24612.1327 -36646.7669 312.7742 -61258.8996 -36467.9939 312.3080 229.6901 242.1948 350944.6212 -0.4481 -1.0756 LDB: ============= START OF LOAD BALANCING ============== 61636.3 LDB: ============== END OF LOAD BALANCING =============== 61636.3 LDB: =============== DONE WITH MIGRATION ================ 61636.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61636.6 LDB: Largest compute 3084 load 0.042088 is 12.8% of average load 0.328502 LDB: Average compute 0.011206 is 3.4% of average load 0.328502 LDB: TIME 61636.6 LOAD: AVG 0.328502 MAX 0.361604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61636.7 LOAD: AVG 0.328502 MAX 0.361604 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61636.7 LOAD: AVG 0.328502 MAX 0.346204 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61636.7 LDB: =============== DONE WITH MIGRATION ================ 61636.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45332500 186.563 -243.787 131.404 -243.787 -175.528 -10.7042 131.404 -10.7042 439.063 GPRESSURE: 45332500 133.101 -185.314 231.953 -450.244 -49.9909 42.1922 -36.8944 -73.2833 321.428 PRESSAVG: 45332500 6.83845 -29.0624 35.7534 -29.0624 -53.724 4.42499 35.7534 4.42499 10.4574 GPRESSAVG: 45332500 5.02923 -28.9492 35.0676 -28.0979 -53.5 5.65627 36.8971 4.20589 10.5 TIMING: 45332500 CPU: 61637.5, 0.00932622/step Wall: 61637.5, 0.00932622/step, 12.0917 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45332500 1866.7599 10499.7530 6801.0526 90.0560 -81190.7915 533.3117 0.0000 0.0000 24524.7088 -36875.1495 311.6632 -61399.8583 -36698.6251 311.2487 150.0326 134.8459 349937.5259 -12.1427 -12.6569 PRESSURE: 45333000 34.0234 -209.022 -421.888 -209.022 -217.412 145.078 -421.888 145.078 -4.28145 GPRESSURE: 45333000 -79.6053 -82.1527 -469.954 -181.16 -93.2959 41.6949 -239.136 121.828 -10.2833 PRESSAVG: 45333000 -27.3696 -3.92556 2.21456 -3.92556 25.4417 21.5546 2.21456 21.5546 25.2579 GPRESSAVG: 45333000 -26.4954 -1.70377 2.87035 -4.0343 24.5409 20.5011 3.38277 22.1234 25.8116 TIMING: 45333000 CPU: 61642.2, 0.00934/step Wall: 61642.2, 0.00934/step, 12.1083 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45333000 1921.3627 10405.6387 6790.7696 99.8110 -81502.7378 671.5435 0.0000 0.0000 24542.6776 -37070.9345 311.8915 -61613.6121 -36898.3401 311.9124 -62.5567 -61.0615 350270.7389 7.7767 7.9524 PRESSURE: 45333500 411.076 55.1852 204.966 55.1852 396.423 -165.283 204.966 -165.283 47.2106 GPRESSURE: 45333500 577.397 129.711 315.335 59.0611 267.256 -155.149 95.4248 -195.297 84.6254 PRESSAVG: 45333500 25.3463 11.39 -5.10277 11.39 -89.7233 35.78 -5.10277 35.78 -9.84921 GPRESSAVG: 45333500 24.4583 12.8615 -3.50232 12.3764 -88.0198 34.8746 -5.40083 35.0299 -10.2918 TIMING: 45333500 CPU: 61646.8, 0.00928992/step Wall: 61646.8, 0.00928992/step, 12.0421 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45333500 1879.8707 10485.0922 6881.9593 80.9212 -81276.9296 587.5032 0.0000 0.0000 24526.7623 -36834.8208 311.6893 -61361.5831 -36657.6837 311.5539 284.9033 309.7595 350162.7668 -24.7420 -24.6177 LDB: ============= START OF LOAD BALANCING ============== 61651.2 LDB: ============== END OF LOAD BALANCING =============== 61651.2 LDB: =============== DONE WITH MIGRATION ================ 61651.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61651.6 LDB: Largest compute 1040 load 0.042081 is 12.8% of average load 0.328225 LDB: Average compute 0.011218 is 3.4% of average load 0.328225 LDB: TIME 61651.6 LOAD: AVG 0.328225 MAX 0.354244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61651.6 LOAD: AVG 0.328225 MAX 0.354244 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61651.6 LOAD: AVG 0.328225 MAX 0.346012 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61651.6 LDB: =============== DONE WITH MIGRATION ================ 61651.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45334000 175.899 -120.071 -395.063 -120.071 -293.942 -258.125 -395.063 -258.125 255.402 GPRESSURE: 45334000 148.038 -76.5689 -253.131 -19.3218 -127.781 -172.647 -333.139 -468.711 208.029 PRESSAVG: 45334000 0.957046 7.40397 -9.6235 7.40397 35.1008 -6.57235 -9.6235 -6.57235 -17.6142 GPRESSAVG: 45334000 0.65683 7.22521 -9.48467 10.0735 35.2995 -6.92564 -10.9712 -6.39434 -18.8896 TIMING: 45334000 CPU: 61651.5, 0.00931841/step Wall: 61651.5, 0.00931841/step, 12.0777 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45334000 1852.9382 10559.7691 6813.6685 101.0532 -81456.3964 744.7703 0.0000 0.0000 24346.3255 -37037.8716 309.3963 -61384.1971 -36864.9856 311.2325 45.7864 76.0956 351487.7664 6.1479 5.6889 PRESSURE: 45334500 -67.9736 482.801 23.1802 482.801 -184.886 118.389 23.1802 118.389 -325.924 GPRESSURE: 45334500 -16.8024 286.345 -121.342 365.576 -185.047 193.315 -82.2706 56.5743 -299.273 PRESSAVG: 45334500 -28.4187 10.2873 -39.4979 10.2873 -61.6397 -0.26293 -39.4979 -0.26293 -17.6456 GPRESSAVG: 45334500 -28.7683 9.21648 -39.5234 8.6179 -62.2661 -0.937106 -39.2533 0.674856 -17.045 TIMING: 45334500 CPU: 61656.1, 0.00923319/step Wall: 61656.1, 0.00923319/step, 11.966 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45334500 1910.8975 10440.9581 6859.2282 100.2749 -81208.8047 524.7140 0.0000 0.0000 24279.0871 -37093.6449 308.5418 -61372.7320 -36904.3314 309.6897 -192.9277 -167.0408 351852.7597 -35.9014 -36.0265 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 -823.783 -32.2579 263.084 -32.2579 -784.636 272.042 263.084 272.042 -345.204 GPRESSURE: 45335000 -791.773 -163.59 294.485 39.658 -793.088 154.466 368.094 227.447 -263.86 PRESSAVG: 45335000 31.5065 -1.77681 -15.2749 -1.77681 -11.6019 17.8543 -15.2749 17.8543 26.4029 GPRESSAVG: 45335000 31.075 -2.44484 -13.9858 -0.643744 -11.2471 19.4072 -15.9902 19.7271 27.1121 TIMING: 45335000 CPU: 61660.8, 0.00926183/step Wall: 61660.8, 0.00926183/step, 12.0018 hours remaining, 3914.191406 MB of memory 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 1861.9909 10474.6663 6842.7447 88.7601 -81434.4793 596.5185 0.0000 0.0000 24451.7508 -37118.0480 310.7360 -61569.7988 -36938.0846 309.2153 -651.2078 -616.2404 351023.3241 15.4358 15.6467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45335000 LDB: ============= START OF LOAD BALANCING ============== 61666 LDB: ============== END OF LOAD BALANCING =============== 61666 LDB: =============== DONE WITH MIGRATION ================ 61666 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61666.4 LDB: Largest compute 3084 load 0.045266 is 13.7% of average load 0.330749 LDB: Average compute 0.011269 is 3.4% of average load 0.330749 LDB: TIME 61666.4 LOAD: AVG 0.330749 MAX 0.36101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61666.4 LOAD: AVG 0.330749 MAX 0.36101 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61666.4 LOAD: AVG 0.330749 MAX 0.348613 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61666.4 LDB: =============== DONE WITH MIGRATION ================ 61666.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45335500 -45.6863 -228.304 242.452 -228.304 212.27 303.797 242.452 303.797 278.153 GPRESSURE: 45335500 -54.5477 -96.0707 164.94 -67.4697 248.468 147.628 151.101 250.289 256.116 PRESSAVG: 45335500 -16.2089 -29.28 15.4707 -29.28 -25.0663 -12.697 15.4707 -12.697 -19.4091 GPRESSAVG: 45335500 -15.8485 -29.0022 12.9851 -30.7824 -25.186 -14.0741 17.0151 -11.8451 -19.9696 TIMING: 45335500 CPU: 61665.4, 0.00925859/step Wall: 61665.4, 0.00925859/step, 11.9963 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45335500 1857.2585 10466.7278 6802.7994 92.6486 -81311.2154 527.5751 0.0000 0.0000 24191.9239 -37372.2822 307.4341 -61564.2060 -37199.5685 308.7504 148.2455 150.0121 350182.9191 -20.2281 -20.3347 PRESSURE: 45336000 584.35 7.12729 26.9406 7.12729 -62.1437 255.445 26.9406 255.445 -113.285 GPRESSURE: 45336000 657.325 32.956 -34.2698 140.608 38.7763 152.82 100.692 255.972 -156.576 PRESSAVG: 45336000 -63.3432 -37.5616 43.5938 -37.5616 45.6304 -37.9841 43.5938 -37.9841 -10.984 GPRESSAVG: 45336000 -61.7367 -36.7198 43.6376 -38.7324 46.6064 -36.4647 44.9954 -39.7551 -10.6125 TIMING: 45336000 CPU: 61670, 0.00924403/step Wall: 61670, 0.00924403/step, 11.9762 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45336000 1936.9138 10505.1080 6844.3566 102.7068 -81772.2901 928.5376 0.0000 0.0000 24426.9119 -37027.7554 310.4204 -61454.6673 -36848.1547 309.8368 136.3071 179.8418 350120.5242 -9.5656 -8.5809 PRESSURE: 45336500 283.12 -207.663 -423.596 -207.663 195.128 339.965 -423.596 339.965 291.942 GPRESSURE: 45336500 214.059 -247.154 -388.085 -297.724 300.944 406.135 -380.696 385.071 240.636 PRESSAVG: 45336500 -7.39489 -5.60321 35.9123 -5.60321 28.1865 -14.1969 35.9123 -14.1969 25.3884 GPRESSAVG: 45336500 -6.88911 -5.589 35.7294 -7.77978 28.9207 -13.7877 35.4459 -13.4628 24.4957 TIMING: 45336500 CPU: 61674.6, 0.0092622/step Wall: 61674.6, 0.0092622/step, 11.9984 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45336500 1941.3423 10576.3427 6845.2812 102.0898 -81310.7043 544.7430 0.0000 0.0000 24249.4341 -37051.4713 308.1650 -61300.9053 -36877.2136 310.4915 256.7302 251.8800 349747.1343 15.3933 15.5091 LDB: ============= START OF LOAD BALANCING ============== 61680.8 LDB: ============== END OF LOAD BALANCING =============== 61680.8 LDB: =============== DONE WITH MIGRATION ================ 61680.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61681.2 LDB: Largest compute 3083 load 0.044900 is 13.7% of average load 0.328259 LDB: Average compute 0.011223 is 3.4% of average load 0.328259 LDB: TIME 61681.2 LOAD: AVG 0.328259 MAX 0.353171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61681.2 LOAD: AVG 0.328259 MAX 0.353171 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61681.2 LOAD: AVG 0.328259 MAX 0.345983 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61681.2 LDB: =============== DONE WITH MIGRATION ================ 61681.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45337000 -177.102 -91.6441 89.8198 -91.6441 78.6216 300.319 89.8198 300.319 397.784 GPRESSURE: 45337000 -51.9455 -21.7593 218.142 -397.941 138.786 153.743 127.228 218.85 258.987 PRESSAVG: 45337000 28.6361 -11.8886 15.9066 -11.8886 -45.6076 35.9329 15.9066 35.9329 -17.0869 GPRESSAVG: 45337000 27.0344 -15.1831 17.3602 -10.6099 -45.5245 35.544 15.1282 37.071 -18.8317 TIMING: 45337000 CPU: 61679.3, 0.00924525/step Wall: 61679.3, 0.00924525/step, 11.9752 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45337000 1876.6419 10584.8386 6884.6623 109.7452 -81641.8828 723.0487 0.0000 0.0000 24366.0655 -37096.8807 309.6471 -61462.9462 -36914.5228 310.0697 99.7678 115.2760 350303.1000 -11.3528 -12.4406 PRESSURE: 45337500 500.606 -65.2981 216.586 -65.2981 359.825 -242.975 216.586 -242.975 347.292 GPRESSURE: 45337500 550.963 -73.5656 145.889 -102.643 313.303 -309.519 292.513 -113.257 416.15 PRESSAVG: 45337500 53.9894 6.19003 13.9083 6.19003 -16.3499 -30.5233 13.9083 -30.5233 11.3717 GPRESSAVG: 45337500 53.6784 6.25895 13.0962 3.85651 -15.8118 -29.309 13.6486 -30.51 11.3299 TIMING: 45337500 CPU: 61683.9, 0.00928026/step Wall: 61683.9, 0.00928026/step, 12.0192 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45337500 1902.3385 10401.9839 6847.5973 91.9529 -81847.5841 712.5988 0.0000 0.0000 24434.2826 -37456.8300 310.5140 -61891.1126 -37273.9062 309.0940 402.5743 426.8056 347454.7088 16.3370 16.3988 PRESSURE: 45338000 326.318 -513.919 -202.974 -513.919 267.204 145.53 -202.974 145.53 -133.577 GPRESSURE: 45338000 228.199 -445.251 -250.333 -355.569 470.474 -144.705 -303.492 6.37212 -124.685 PRESSAVG: 45338000 -61.8406 -12.7207 -17.2909 -12.7207 64.9848 -70.9675 -17.2909 -70.9675 -8.42922 GPRESSAVG: 45338000 -63.0798 -12.6084 -18.6894 -12.0845 64.2526 -71.6671 -16.0537 -68.0044 -5.29603 TIMING: 45338000 CPU: 61688.5, 0.00927159/step Wall: 61688.5, 0.00927159/step, 12.0067 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45338000 1906.0484 10411.6227 6813.2218 90.5629 -81666.5444 647.7790 0.0000 0.0000 24418.5512 -37378.7583 310.3141 -61797.3095 -37199.8718 308.1735 153.3149 191.3295 350613.4530 -1.7617 -1.3744 PRESSURE: 45338500 -116.886 4.84146 453.378 4.84146 361.732 -422.675 453.378 -422.675 -291.202 GPRESSURE: 45338500 -21.6348 -72.4758 498.063 181.968 324.536 -331.186 414.717 -285.765 -302.588 PRESSAVG: 45338500 -51.0561 32.681 -30.9355 32.681 58.8228 -42.6115 -30.9355 -42.6115 -19.8882 GPRESSAVG: 45338500 -51.6058 32.3572 -30.423 33.4815 58.7928 -41.587 -31.2564 -43.5707 -21.719 TIMING: 45338500 CPU: 61693.2, 0.00922996/step Wall: 61693.2, 0.00922996/step, 11.9515 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45338500 1894.1354 10444.8164 6873.2931 89.8812 -81445.1676 607.0510 0.0000 0.0000 24176.1486 -37359.8419 307.2336 -61535.9905 -37186.4198 308.3718 -15.4522 0.1043 350536.8360 -4.0405 -4.8440 LDB: ============= START OF LOAD BALANCING ============== 61695.6 LDB: ============== END OF LOAD BALANCING =============== 61695.6 LDB: =============== DONE WITH MIGRATION ================ 61695.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61696 LDB: Largest compute 454 load 0.045376 is 13.8% of average load 0.329180 LDB: Average compute 0.011215 is 3.4% of average load 0.329180 LDB: TIME 61696 LOAD: AVG 0.32918 MAX 0.355108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61696 LOAD: AVG 0.32918 MAX 0.355108 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61696 LOAD: AVG 0.32918 MAX 0.346775 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61696 LDB: =============== DONE WITH MIGRATION ================ 61696 Info: useSync: 1 useProxySync: 0 PRESSURE: 45339000 474.466 -165.162 -160.242 -165.162 -7.22251 -109.111 -160.242 -109.111 -17.8313 GPRESSURE: 45339000 459.388 -133.561 -140.606 -27.6928 -64.9052 -96.1189 54.987 258.311 81.7734 PRESSAVG: 45339000 -42.4814 2.49821 15.9637 2.49821 48.8039 -20.4882 15.9637 -20.4882 -14.8332 GPRESSAVG: 45339000 -43.309 2.39743 17.3089 5.07431 47.356 -19.0045 14.7428 -18.5844 -13.855 TIMING: 45339000 CPU: 61697.8, 0.00923809/step Wall: 61697.8, 0.00923809/step, 11.9608 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45339000 1887.3339 10449.3918 6881.9767 105.2405 -81790.1498 770.7302 0.0000 0.0000 24296.8665 -37398.6102 308.7677 -61695.4767 -37218.3865 308.3753 149.8042 158.7522 350878.3433 -2.8369 -3.2693 PRESSURE: 45339500 -348.485 -176.349 260.343 -176.349 -76.8737 570.465 260.343 570.465 -238.329 GPRESSURE: 45339500 -239.465 -275.952 298.074 -116.763 -182.441 393.915 122.338 594.74 -214.548 PRESSAVG: 45339500 20.6795 17.7675 9.62629 17.7675 -13.9171 62.4066 9.62629 62.4066 13.2377 GPRESSAVG: 45339500 22.2506 17.0544 8.4138 17.9665 -13.7554 63.8937 9.16537 60.0644 12.5296 TIMING: 45339500 CPU: 61702.4, 0.00918944/step Wall: 61702.4, 0.00918944/step, 11.8965 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45339500 1899.4177 10445.6424 6868.4911 77.0317 -81476.9658 657.1053 0.0000 0.0000 24390.0800 -37139.1975 309.9523 -61529.2775 -36970.3735 308.7725 -221.2294 -212.1514 351523.7199 6.6667 7.0083 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 77.4626 307.281 48.0619 307.281 313.453 118.836 48.0619 118.836 993.604 GPRESSURE: 45340000 23.6711 356.057 120.21 299.419 399.225 41.5358 43.0531 276.198 1013.21 PRESSAVG: 45340000 -5.73127 -4.71293 -28.2509 -4.71293 38.2683 69.7209 -28.2509 69.7209 4.10948 GPRESSAVG: 45340000 -6.88213 -3.03595 -27.88 -4.43959 38.0518 69.5191 -28.9576 70.1475 3.85227 TIMING: 45340000 CPU: 61707, 0.00928119/step Wall: 61707, 0.00928119/step, 12.014 hours remaining, 3914.191406 MB of memory 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 1889.6356 10528.8296 6828.1355 82.2550 -81487.6805 834.6540 0.0000 0.0000 24461.6018 -36862.5690 310.8612 -61324.1707 -36696.3926 310.0150 461.5067 478.7016 350599.4649 12.2155 11.6740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45340000 LDB: ============= START OF LOAD BALANCING ============== 61710.4 LDB: ============== END OF LOAD BALANCING =============== 61710.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61710.4 LDB: ============= START OF LOAD BALANCING ============== 61710.8 LDB: Largest compute 3084 load 0.044091 is 13.4% of average load 0.327943 LDB: Average compute 0.011190 is 3.4% of average load 0.327943 LDB: TIME 61710.8 LOAD: AVG 0.327943 MAX 0.354414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61710.8 LOAD: AVG 0.327943 MAX 0.354414 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61710.8 LOAD: AVG 0.327943 MAX 0.345775 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61710.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61710.8 PRESSURE: 45340500 -345.295 311.147 147.729 311.147 -475.723 -464.841 147.729 -464.841 -284.655 GPRESSURE: 45340500 -398.653 211.225 60.3448 269.327 -315.01 -484.74 272.148 -449.16 -405.945 PRESSAVG: 45340500 -24.5412 -29.7547 -18.4836 -29.7547 85.487 24.1369 -18.4836 24.1369 -1.82307 GPRESSAVG: 45340500 -25.8805 -28.8501 -17.5919 -31.2086 84.2025 22.4385 -19.3623 26.5409 -1.11657 TIMING: 45340500 CPU: 61711.6, 0.00926425/step Wall: 61711.6, 0.00926425/step, 11.9908 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45340500 1887.5091 10374.5203 6895.0617 89.8159 -81197.8784 491.5350 0.0000 0.0000 24454.3266 -37005.1099 310.7688 -61459.4365 -36826.0295 312.1792 -368.5575 -373.2027 350834.6388 19.7076 19.0685 PRESSURE: 45341000 -191.337 -16.9629 133.301 -16.9629 211.535 -138.678 133.301 -138.678 -239.274 GPRESSURE: 45341000 -76.0295 29.3776 56.7449 -120.797 364.101 -153.176 102.387 -42.1635 -421.843 PRESSAVG: 45341000 -47.1953 -25.8979 -21.3081 -25.8979 43.9612 -31.0653 -21.3081 -31.0653 1.90902 GPRESSAVG: 45341000 -46.369 -25.0731 -21.733 -26.288 43.9878 -29.0467 -21.6542 -30.707 0.678681 TIMING: 45341000 CPU: 61716.3, 0.00922904/step Wall: 61716.3, 0.00922904/step, 11.9439 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45341000 1904.6979 10405.7682 6849.4878 86.0557 -81166.7424 760.8100 0.0000 0.0000 24357.0757 -36802.8471 309.5329 -61159.9228 -36624.0970 310.6124 -73.0254 -44.5908 351438.9738 -0.4417 -0.5675 PRESSURE: 45341500 -123.675 -88.9252 203.941 -88.9252 152.501 -239.639 203.941 -239.639 25.206 GPRESSURE: 45341500 -79.6559 -21.6601 236.446 -113.339 111.531 -206.225 217.529 -316.281 79.8729 PRESSAVG: 45341500 -41.2488 -2.00476 17.1478 -2.00476 58.1933 -51.9132 17.1478 -51.9132 -4.41229 GPRESSAVG: 45341500 -42.4845 -3.36562 17.707 -1.80702 57.0951 -50.9715 16.7274 -48.218 -2.22104 TIMING: 45341500 CPU: 61720.9, 0.00928465/step Wall: 61720.9, 0.00928465/step, 12.0146 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45341500 1871.9470 10567.6683 6799.7421 85.1899 -81306.2437 563.4324 0.0000 0.0000 24442.4911 -36975.7728 310.6184 -61418.2639 -36808.5380 309.7038 18.0106 37.2493 350775.2606 4.1774 4.1299 LDB: ============= START OF LOAD BALANCING ============== 61725.2 LDB: ============== END OF LOAD BALANCING =============== 61725.2 LDB: =============== DONE WITH MIGRATION ================ 61725.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61725.6 LDB: Largest compute 3084 load 0.043711 is 13.3% of average load 0.327591 LDB: Average compute 0.011205 is 3.4% of average load 0.327591 LDB: TIME 61725.6 LOAD: AVG 0.327591 MAX 0.351959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61725.6 LOAD: AVG 0.327591 MAX 0.351959 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61725.6 LOAD: AVG 0.327591 MAX 0.345002 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61725.6 LDB: =============== DONE WITH MIGRATION ================ 61725.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45342000 -39.7064 -60.1455 162.985 -60.1455 291.092 -187.86 162.985 -187.86 -149.132 GPRESSURE: 45342000 -6.83921 -43.9644 241.955 20.1132 344.486 -179.456 196.423 -253.864 -106.258 PRESSAVG: 45342000 -2.95263 -27.0386 -27.5719 -27.0386 58.2472 28.148 -27.5719 28.148 22.9981 GPRESSAVG: 45342000 -3.54488 -26.9928 -27.5434 -27.0268 58.6348 28.5186 -27.2545 25.3747 22.9781 TIMING: 45342000 CPU: 61725.5, 0.00928609/step Wall: 61725.5, 0.00928609/step, 12.0152 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45342000 1897.8556 10433.4179 6891.6086 96.8546 -81306.5653 510.5844 0.0000 0.0000 24626.5436 -36849.7007 312.9573 -61476.2442 -36663.3009 312.5403 34.0846 77.1297 349489.7769 26.0976 26.0227 PRESSURE: 45342500 -97.1136 -26.212 88.0932 -26.212 -63.2321 -201.109 88.0932 -201.109 -386.052 GPRESSURE: 45342500 -49.0259 -235.427 40.0131 46.1542 22.3166 0.702692 280.589 -335.446 -384.238 PRESSAVG: 45342500 7.59979 -37.238 -11.5881 -37.238 -2.90205 -48.5296 -11.5881 -48.5296 7.49224 GPRESSAVG: 45342500 9.13348 -34.0495 -12.6876 -37.8103 -2.14966 -46.076 -11.8835 -48.2483 8.50914 TIMING: 45342500 CPU: 61730.2, 0.00926828/step Wall: 61730.2, 0.00926828/step, 11.9908 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45342500 1929.4847 10574.2095 6860.9174 99.0293 -81062.3656 517.5058 0.0000 0.0000 24424.7485 -36656.4704 310.3929 -61081.2188 -36481.2954 311.3456 -182.1327 -136.9826 351129.1507 4.0633 5.1643 PRESSURE: 45343000 22.8413 190.781 -80.0994 190.781 -384.627 -231.767 -80.0994 -231.767 -244.487 GPRESSURE: 45343000 46.5643 272.895 36.2338 155.934 -369.368 -227.909 -249.902 -303.942 -231.529 PRESSAVG: 45343000 -21.0738 -2.72186 -22.7511 -2.72186 34.1266 66.1496 -22.7511 66.1496 -1.50209 GPRESSAVG: 45343000 -19.4525 -5.09853 -23.7867 -2.49224 31.3832 63.8185 -19.0588 64.8071 -1.91161 TIMING: 45343000 CPU: 61734.8, 0.00923934/step Wall: 61734.8, 0.00923934/step, 11.9521 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45343000 1923.9532 10408.5174 6890.9032 95.4098 -81079.7477 459.3663 0.0000 0.0000 24414.4145 -36887.1831 310.2616 -61301.5977 -36708.6190 311.2649 -202.0909 -184.7778 350398.7370 3.8502 3.3397 LDB: ============= START OF LOAD BALANCING ============== 61740 LDB: ============== END OF LOAD BALANCING =============== 61740 LDB: =============== DONE WITH MIGRATION ================ 61740 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61740.4 LDB: Largest compute 1184 load 0.041948 is 12.7% of average load 0.329471 LDB: Average compute 0.011226 is 3.4% of average load 0.329471 LDB: TIME 61740.4 LOAD: AVG 0.329471 MAX 0.354086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61740.4 LOAD: AVG 0.329471 MAX 0.354086 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61740.4 LOAD: AVG 0.329471 MAX 0.346633 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61740.4 LDB: =============== DONE WITH MIGRATION ================ 61740.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45343500 149.86 -213.018 160.75 -213.018 -313.586 -345.166 160.75 -345.166 507.617 GPRESSURE: 45343500 110.405 -147.619 221.897 -79.6114 -177.684 -375.29 16.2747 -207.803 477.041 PRESSAVG: 45343500 35.9326 -24.1659 37.793 -24.1659 3.779 -0.039056 37.793 -0.039056 -12.9838 GPRESSAVG: 45343500 34.2357 -24.2816 37.5939 -24.0927 4.68629 -0.493573 38.3626 -0.0334358 -12.5813 TIMING: 45343500 CPU: 61739.4, 0.00924392/step Wall: 61739.4, 0.00924392/step, 11.9568 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45343500 1952.5726 10281.1610 6883.6189 80.0952 -81250.3925 497.9749 0.0000 0.0000 24349.5991 -37205.3708 309.4379 -61554.9699 -37026.4563 309.3962 114.6304 136.5873 348704.9776 8.9093 8.7802 PRESSURE: 45344000 -592.175 -310.171 78.8539 -310.171 -415.623 -84.7763 78.8539 -84.7763 -105.594 GPRESSURE: 45344000 -487.113 -76.2233 49.2306 -243.014 -454.036 -133.507 162.943 134.4 -92.9934 PRESSAVG: 45344000 18.0498 -28.667 34.2954 -28.667 -17.9995 -6.04186 34.2954 -6.04186 20.0214 GPRESSAVG: 45344000 17.4512 -27.1473 33.8768 -28.2237 -19.1822 -6.85039 32.5464 -2.76575 20.833 TIMING: 45344000 CPU: 61744, 0.00923827/step Wall: 61744, 0.00923827/step, 11.9482 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45344000 1908.7188 10426.5518 6867.4672 76.3238 -81215.7934 391.8568 0.0000 0.0000 24469.2423 -37075.6328 310.9583 -61544.8750 -36908.2095 310.3495 -371.1306 -344.7141 350148.4065 6.6906 6.3674 PRESSURE: 45344500 -176.649 -34.8922 25.8732 -34.8922 201.436 -13.417 25.8732 -13.417 574.341 GPRESSURE: 45344500 19.1324 72.994 -80.0561 94.4088 192.058 15.381 73.2807 -261.039 464.113 PRESSAVG: 45344500 -6.854 13.8949 34.8078 13.8949 -47.2599 48.9075 34.8078 48.9075 8.67593 GPRESSAVG: 45344500 -7.23466 12.5736 33.8686 15.1986 -49.6301 48.7913 34.9581 46.9109 9.28151 TIMING: 45344500 CPU: 61748.6, 0.00923381/step Wall: 61748.6, 0.00923381/step, 11.9411 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45344500 1914.6504 10382.5585 6789.5529 88.8590 -81384.4111 681.8399 0.0000 0.0000 24584.4794 -36942.4709 312.4228 -61526.9503 -36774.4273 309.5309 199.7094 225.1010 348931.6993 -15.1460 -15.8611 LDB: ============= START OF LOAD BALANCING ============== 61754.8 LDB: ============== END OF LOAD BALANCING =============== 61754.8 LDB: =============== DONE WITH MIGRATION ================ 61754.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61755.2 LDB: Largest compute 1184 load 0.043458 is 13.2% of average load 0.330392 LDB: Average compute 0.011243 is 3.4% of average load 0.330392 LDB: TIME 61755.2 LOAD: AVG 0.330392 MAX 0.352378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61755.2 LOAD: AVG 0.330392 MAX 0.352378 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61755.2 LOAD: AVG 0.330392 MAX 0.348055 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61755.2 LDB: =============== DONE WITH MIGRATION ================ 61755.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45345000 WRITING COORDINATES TO RESTART FILE AT STEP 45345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45345000 241.632 88.974 137.252 88.974 54.3649 -146.927 137.252 -146.927 577.695 GPRESSURE: 45345000 286.6 -32.6045 110.614 161.125 85.3089 -190.742 218.643 -115.497 562.426 PRESSAVG: 45345000 24.1379 -12.457 10.5114 -12.457 1.51592 16.8449 10.5114 16.8449 -11.7726 GPRESSAVG: 45345000 24.6065 -11.877 10.1183 -11.6233 1.48775 18.0817 10.0996 16.6947 -12.102 TIMING: 45345000 CPU: 61753.3, 0.00927177/step Wall: 61753.3, 0.00927177/step, 11.9889 hours remaining, 3914.191406 MB of memory 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 1903.4127 10320.8798 6864.4704 84.7534 -81245.6279 571.9317 0.0000 0.0000 24441.2573 -37058.9226 310.6027 -61500.1799 -36883.8178 310.6886 291.2309 311.4449 348491.5310 4.6271 4.6641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45345000 PRESSURE: 45345500 408.484 -11.3071 -348.584 -11.3071 332.637 -315.933 -348.584 -315.933 446.311 GPRESSURE: 45345500 545 53.8128 -212.055 -126.94 427.503 -151.869 -381.728 -282.545 339.953 PRESSAVG: 45345500 20.8824 -74.7164 41.2447 -74.7164 -40.6237 5.64404 41.2447 5.64404 9.93984 GPRESSAVG: 45345500 21.1743 -74.1874 42.0472 -74.7736 -39.0826 6.74055 39.8346 4.26125 9.62247 TIMING: 45345500 CPU: 61757.9, 0.0092596/step Wall: 61757.9, 0.0092596/step, 11.9719 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45345500 1893.4602 10291.4636 6893.5021 90.9334 -81164.8975 643.6853 0.0000 0.0000 24349.5347 -37002.3182 309.4371 -61351.8529 -36832.9407 310.9333 395.8106 437.4855 349895.2257 -3.2672 -2.7619 PRESSURE: 45346000 -268.164 -44.389 281.709 -44.389 -39.7878 -22.7074 281.709 -22.7074 20.7368 GPRESSURE: 45346000 -227.249 -220.159 309.23 -31.0963 148.772 -104.541 305.807 -26.2547 -112.901 PRESSAVG: 45346000 37.6711 -47.311 19.3818 -47.311 6.74832 -1.61215 19.3818 -1.61215 -13.5887 GPRESSAVG: 45346000 37.2979 -47.6551 19.2589 -46.9011 6.01359 -2.31072 18.6006 -1.29223 -12.3167 TIMING: 45346000 CPU: 61762.5, 0.00926612/step Wall: 61762.5, 0.00926612/step, 11.979 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45346000 1902.5451 10512.6759 6873.2709 89.2912 -81714.4621 771.8615 0.0000 0.0000 24633.9962 -36930.8212 313.0520 -61564.8175 -36755.0411 311.4566 -95.7383 -63.7928 348018.9331 10.2769 10.3316 PRESSURE: 45346500 298.158 -324.844 9.74212 -324.844 -278.387 -233.145 9.74212 -233.145 -425.018 GPRESSURE: 45346500 325.053 -219.407 35.9937 -347.334 -217.895 -206.868 7.97142 -216.884 -535.495 PRESSAVG: 45346500 34.1877 -46.121 75.848 -46.121 -49.4644 -23.7877 75.848 -23.7877 5.28549 GPRESSAVG: 45346500 34.2833 -43.836 75.1196 -47.1369 -49.4025 -21.1177 78.4224 -26.2888 6.14564 TIMING: 45346500 CPU: 61767.2, 0.00926296/step Wall: 61767.2, 0.00926296/step, 11.9737 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45346500 1945.8929 10321.1162 6832.5358 89.4318 -81438.1615 562.6745 0.0000 0.0000 24317.4200 -37369.0901 309.0289 -61686.5102 -37191.1961 310.0863 -135.0824 -142.7788 349365.5272 -3.3304 -2.9912 LDB: ============= START OF LOAD BALANCING ============== 61769.6 LDB: ============== END OF LOAD BALANCING =============== 61769.6 LDB: =============== DONE WITH MIGRATION ================ 61769.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61770 LDB: Largest compute 3083 load 0.045738 is 13.9% of average load 0.329224 LDB: Average compute 0.011248 is 3.4% of average load 0.329224 LDB: TIME 61770 LOAD: AVG 0.329224 MAX 0.353864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61770 LOAD: AVG 0.329224 MAX 0.353864 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61770 LOAD: AVG 0.329224 MAX 0.34694 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61770 LDB: =============== DONE WITH MIGRATION ================ 61770 Info: useSync: 1 useProxySync: 0 PRESSURE: 45347000 -289.056 -9.39673 -81.1434 -9.39673 -328.914 -206.637 -81.1434 -206.637 -428.721 GPRESSURE: 45347000 -248.077 65.3849 -201.258 -141.923 -325.104 -40.4088 -23.183 -263.706 -446.236 PRESSAVG: 45347000 21.283 35.6092 8.65977 35.6092 -1.43475 -84.1409 8.65977 -84.1409 17.8781 GPRESSAVG: 45347000 19.6558 34.7507 8.95559 35.4607 -1.70818 -83.3455 7.80761 -86.0081 15.3499 TIMING: 45347000 CPU: 61771.8, 0.00928933/step Wall: 61771.8, 0.00928933/step, 12.0065 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45347000 1954.6223 10457.5430 6928.0520 100.1661 -81481.1431 551.2384 0.0000 0.0000 24345.0256 -37144.4958 309.3798 -61489.5213 -36973.5208 309.8120 -348.8970 -339.8057 349126.1295 12.5754 11.0992 PRESSURE: 45347500 224.052 54.5036 -174.782 54.5036 219.047 461.307 -174.782 461.307 -159.026 GPRESSURE: 45347500 72.3217 170.266 -131.248 -49.069 455.699 462.751 -268.874 344.849 -178.004 PRESSAVG: 45347500 43.5288 -2.95604 -20.2103 -2.95604 -49.6438 3.11011 -20.2103 3.11011 -13.6411 GPRESSAVG: 45347500 44.7693 -2.27843 -19.4167 -2.87112 -49.3796 3.59289 -18.1542 4.10672 -14.1538 TIMING: 45347500 CPU: 61776.5, 0.00927391/step Wall: 61776.5, 0.00927391/step, 11.9852 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45347500 1899.5512 10383.7249 6851.4835 100.2204 -81223.7097 586.9037 0.0000 0.0000 24390.4537 -37011.3723 309.9571 -61401.8260 -36834.1285 310.2835 94.6910 116.6721 350211.0988 -6.5854 -6.2547 PRESSURE: 45348000 28.8049 126.529 -123.549 126.529 -435.317 193.739 -123.549 193.739 -503.944 GPRESSURE: 45348000 -36.5336 218.865 -308.206 137.088 -380.943 165.566 165.608 130.438 -495.441 PRESSAVG: 45348000 -6.29119 0.65971 -39.3593 0.65971 5.60077 5.07895 -39.3593 5.07895 -10.4219 GPRESSAVG: 45348000 -5.32355 -1.5978 -38.8317 -0.0954254 4.94022 4.32238 -38.8359 4.99232 -8.49502 TIMING: 45348000 CPU: 61781.1, 0.00928075/step Wall: 61781.1, 0.00928075/step, 11.9928 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45348000 1953.3239 10551.4296 6848.6346 97.3473 -81459.0818 532.0797 0.0000 0.0000 24427.9926 -37048.2742 310.4341 -61476.2669 -36888.3211 310.0692 -303.4851 -304.3059 349505.1251 -3.7041 -2.9594 LDB: ============= START OF LOAD BALANCING ============== 61784.5 LDB: ============== END OF LOAD BALANCING =============== 61784.5 LDB: =============== DONE WITH MIGRATION ================ 61784.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61784.9 LDB: Largest compute 1404 load 0.045462 is 13.8% of average load 0.328470 LDB: Average compute 0.011220 is 3.4% of average load 0.328470 LDB: TIME 61784.9 LOAD: AVG 0.32847 MAX 0.355419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61784.9 LOAD: AVG 0.32847 MAX 0.355419 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61784.9 LOAD: AVG 0.32847 MAX 0.346247 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61784.9 LDB: =============== DONE WITH MIGRATION ================ 61784.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45348500 -385.142 14.1158 390.684 14.1158 -322.143 -357.138 390.684 -357.138 -277.311 GPRESSURE: 45348500 -438.679 70.8079 555.21 -6.89532 -80.0379 -452.272 371.931 -252.392 -410.923 PRESSAVG: 45348500 -34.786 52.5147 9.2834 52.5147 22.0779 -11.9286 9.2834 -11.9286 -22.7789 GPRESSAVG: 45348500 -34.4888 55.7391 10.375 50.7127 22.6608 -10.9909 8.7208 -13.8017 -20.9578 TIMING: 45348500 CPU: 61785.7, 0.00927491/step Wall: 61785.7, 0.00927491/step, 11.984 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45348500 1895.0638 10240.1783 6843.5969 81.0692 -81416.6665 485.4388 0.0000 0.0000 24592.6020 -37278.7175 312.5260 -61871.3195 -37093.1255 309.5684 -328.1987 -309.8799 350133.0590 -11.8290 -10.9286 PRESSURE: 45349000 -336.861 183.456 -15.5578 183.456 702.405 116.97 -15.5578 116.97 344.445 GPRESSURE: 45349000 -115.899 250.065 -162.816 127.966 609.312 124.256 70.9944 95.0241 300.927 PRESSAVG: 45349000 -5.19627 14.8219 -46.6085 14.8219 -94.5369 -19.1257 -46.6085 -19.1257 -2.83348 GPRESSAVG: 45349000 -5.83745 15.0635 -46.8214 18.5804 -95.4983 -18.3049 -47.2543 -19.9023 -1.841 TIMING: 45349000 CPU: 61790.4, 0.00925095/step Wall: 61790.4, 0.00925095/step, 11.9517 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45349000 1920.4496 10457.5766 6818.6716 91.1211 -81644.8849 694.2076 0.0000 0.0000 24497.1296 -37165.7288 311.3127 -61662.8583 -36993.7515 309.3159 236.6629 264.7798 348606.6643 -34.1889 -34.3922 PRESSURE: 45349500 -249.883 -115.909 -158.885 -115.909 596.843 -120.851 -158.885 -120.851 486.287 GPRESSURE: 45349500 -10.1344 -191.898 -213.686 41.6458 548.462 -127.475 -222.25 -284.488 369.62 PRESSAVG: 45349500 -0.846589 -25.8769 10.9964 -25.8769 -64.922 -22.7015 10.9964 -22.7015 21.6856 GPRESSAVG: 45349500 -0.490172 -24.3724 10.4963 -26.2423 -63.0142 -22.858 10.7742 -22.6136 19.9533 TIMING: 45349500 CPU: 61795, 0.00925003/step Wall: 61795, 0.00925003/step, 11.9492 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45349500 1926.4826 10399.3044 6823.1930 86.5438 -81639.0923 795.8638 0.0000 0.0000 24534.4397 -37073.2650 311.7869 -61607.7047 -36894.4260 309.8230 277.7493 302.6492 350092.1141 -14.6943 -14.5170 LDB: ============= START OF LOAD BALANCING ============== 61799.3 LDB: ============== END OF LOAD BALANCING =============== 61799.3 LDB: =============== DONE WITH MIGRATION ================ 61799.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61799.7 LDB: Largest compute 3083 load 0.043634 is 13.3% of average load 0.327986 LDB: Average compute 0.011186 is 3.4% of average load 0.327986 LDB: TIME 61799.7 LOAD: AVG 0.327986 MAX 0.354358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61799.7 LOAD: AVG 0.327986 MAX 0.354358 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61799.7 LOAD: AVG 0.327986 MAX 0.345569 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61799.7 LDB: =============== DONE WITH MIGRATION ================ 61799.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45350000 57.4577 278.431 -404.253 278.431 -116.929 395.913 -404.253 395.913 -393.729 GPRESSURE: 45350000 23.644 228.09 -403.178 130.283 -210.098 270.068 -154.096 206.851 -280.978 PRESSAVG: 45350000 13.8732 20.7483 45.2726 20.7483 -19.3113 -12.6221 45.2726 -12.6221 11.0932 GPRESSAVG: 45350000 13.0653 19.275 43.6418 19.1859 -20.549 -10.6879 44.5426 -13.3989 10.522 TIMING: 45350000 CPU: 61799.6, 0.00929907/step Wall: 61799.6, 0.00929907/step, 12.0113 hours remaining, 3914.191406 MB of memory 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 1935.5126 10486.9211 6883.8851 94.6101 -81265.4979 447.6666 0.0000 0.0000 24393.8311 -37023.0713 310.0000 -61416.9024 -36839.0254 309.8808 -151.0669 -155.8104 349786.8334 1.8851 1.0128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45350000 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: 45350500 -702.549 -113.387 191.493 -113.387 -567.609 163.284 191.493 163.284 301.099 GPRESSURE: 45350500 -637.195 -236.655 203.931 -107.273 -430.212 313.424 64.5221 73.7215 189.83 PRESSAVG: 45350500 57.5776 -4.26123 -43.7939 -4.26123 14.2969 9.77164 -43.7939 9.77164 6.53773 GPRESSAVG: 45350500 59.9944 -3.34209 -42.7327 -3.21502 13.8008 9.88519 -40.5059 12.0188 6.60388 TIMING: 45350500 CPU: 61804.3, 0.00927682/step Wall: 61804.3, 0.00927682/step, 11.9813 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45350500 1953.5118 10570.8620 6828.7020 80.7865 -81199.8215 420.7396 0.0000 0.0000 24417.9639 -36927.2557 310.3067 -61345.2196 -36749.0823 312.1510 -323.0194 -292.5253 349034.5920 26.1374 26.7997 PRESSURE: 45351000 -69.2071 463.318 81.628 463.318 255.729 172.411 81.628 172.411 727.307 GPRESSURE: 45351000 5.37709 508.32 -52.5114 435.63 328.691 -25.1471 181.83 134.98 646.896 PRESSAVG: 45351000 -2.39797 -4.02816 -21.6848 -4.02816 -60.8096 14.2722 -21.6848 14.2722 6.68734 GPRESSAVG: 45351000 -1.31513 -5.91329 -21.6692 -3.03662 -59.3765 14.5725 -23.3387 13.4739 7.27188 TIMING: 45351000 CPU: 61808.9, 0.00925498/step Wall: 61808.9, 0.00925498/step, 11.9518 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45351000 1872.4708 10396.6945 6850.7782 85.1217 -81581.9787 783.7639 0.0000 0.0000 24519.3097 -37073.8399 311.5946 -61593.1496 -36900.7426 310.9026 304.6094 326.9880 349857.1317 -18.8401 -17.8066 LDB: ============= START OF LOAD BALANCING ============== 61814.1 LDB: ============== END OF LOAD BALANCING =============== 61814.1 LDB: =============== DONE WITH MIGRATION ================ 61814.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61814.5 LDB: Largest compute 454 load 0.042961 is 13.0% of average load 0.329301 LDB: Average compute 0.011243 is 3.4% of average load 0.329301 LDB: TIME 61814.5 LOAD: AVG 0.329301 MAX 0.351421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61814.5 LOAD: AVG 0.329301 MAX 0.351421 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61814.5 LOAD: AVG 0.329301 MAX 0.347002 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61814.5 LDB: =============== DONE WITH MIGRATION ================ 61814.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45351500 -225.756 -283.562 4.03205 -283.562 -219.605 71.5505 4.03205 71.5505 516.322 GPRESSURE: 45351500 -176.264 -264.849 -116.082 -248.316 -153.046 28.1301 58.5397 -56.9617 470.381 PRESSAVG: 45351500 25.248 -58.4904 16.6222 -58.4904 -48.6046 22.294 16.6222 22.294 3.02962 GPRESSAVG: 45351500 27.3498 -57.109 15.1503 -59.9368 -49.7651 21.0775 16.805 23.1777 2.12768 TIMING: 45351500 CPU: 61813.5, 0.00925578/step Wall: 61813.5, 0.00925578/step, 11.9515 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45351500 1909.4646 10426.0094 6835.0410 98.6284 -81570.2529 779.2777 0.0000 0.0000 24632.1745 -36889.6573 313.0289 -61521.8317 -36712.6787 311.0142 23.6536 47.0238 350101.6915 -6.7757 -6.7626 PRESSURE: 45352000 154.757 421.917 -321.944 421.917 213.972 -273.821 -321.944 -273.821 314.221 GPRESSURE: 45352000 174.37 313.031 -245.292 400.396 275.053 -385.944 -327.178 -297.846 242.401 PRESSAVG: 45352000 31.1754 -27.5943 -48.1271 -27.5943 -51.631 2.53953 -48.1271 2.53953 18.9964 GPRESSAVG: 45352000 31.5264 -26.7992 -47.5033 -28.4578 -52.6654 2.5212 -49.1129 2.4805 18.6028 TIMING: 45352000 CPU: 61818.2, 0.00924793/step Wall: 61818.2, 0.00924793/step, 11.9401 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45352000 1900.9975 10370.3021 6887.5857 88.6316 -81565.5753 746.6181 0.0000 0.0000 24385.0093 -37186.4309 309.8879 -61571.4402 -37021.0980 311.2663 227.6503 230.6081 350272.8013 -0.4864 -0.8454 PRESSURE: 45352500 -143.841 -203.959 -87.6586 -203.959 -80.1322 -65.8608 -87.6586 -65.8608 448.863 GPRESSURE: 45352500 -186.775 -198.732 -252.174 -138.526 165.528 -144.256 53.4536 -169.796 394.678 PRESSAVG: 45352500 -5.46053 -60.2391 -6.76606 -60.2391 27.2965 20.2131 -6.76606 20.2131 12.0326 GPRESSAVG: 45352500 -4.69997 -60.8757 -7.53964 -60.7696 29.0923 19.1354 -8.56661 20.4932 11.522 TIMING: 45352500 CPU: 61822.8, 0.00930888/step Wall: 61822.8, 0.00930888/step, 12.0175 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45352500 1846.5121 10482.0402 6838.1471 86.3769 -81325.3330 567.5085 0.0000 0.0000 24314.9686 -37189.7798 308.9978 -61504.7483 -37018.4635 309.3197 74.9630 124.4769 349955.7771 11.2895 11.9714 LDB: ============= START OF LOAD BALANCING ============== 61829 LDB: ============== END OF LOAD BALANCING =============== 61829 LDB: =============== DONE WITH MIGRATION ================ 61829 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61829.4 LDB: Largest compute 3083 load 0.040500 is 12.3% of average load 0.328731 LDB: Average compute 0.011207 is 3.4% of average load 0.328731 LDB: TIME 61829.4 LOAD: AVG 0.328731 MAX 0.358211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61829.4 LOAD: AVG 0.328731 MAX 0.358211 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61829.4 LOAD: AVG 0.328731 MAX 0.346504 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61829.4 LDB: =============== DONE WITH MIGRATION ================ 61829.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45353000 98.0023 133.645 50.4297 133.645 -144.241 130.738 50.4297 130.738 163.068 GPRESSURE: 45353000 78.774 214.94 -68.3388 -19.3575 -147.887 67.5294 190.845 221.946 229.316 PRESSAVG: 45353000 45.9936 -42.8562 -53.3254 -42.8562 -56.8543 89.0412 -53.3254 89.0412 38.4731 GPRESSAVG: 45353000 44.6095 -42.7394 -53.1998 -44.9213 -57.7662 88.5933 -52.1028 89.0716 39.7373 TIMING: 45353000 CPU: 61827.5, 0.00932134/step Wall: 61827.5, 0.00932134/step, 12.0323 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45353000 1919.8704 10385.9178 6873.0119 85.1528 -81390.5247 486.1765 0.0000 0.0000 24478.6213 -37161.7739 311.0775 -61640.3953 -36991.1030 310.4577 38.9429 53.4009 350530.8972 9.2041 8.8602 PRESSURE: 45353500 -364.022 269.533 18.0356 269.533 -74.5051 -25.6733 18.0356 -25.6733 129.912 GPRESSURE: 45353500 -146.573 270.786 -169.378 9.18778 -21.8114 -15.6711 58.5094 256.607 -47.2332 PRESSAVG: 45353500 -3.16808 -47.4703 -61.4321 -47.4703 -6.15149 59.6412 -61.4321 59.6412 -23.8714 GPRESSAVG: 45353500 -4.02945 -47.9922 -64.4211 -47.6119 -6.19477 61.1088 -64.6671 60.8082 -23.5968 TIMING: 45353500 CPU: 61832.1, 0.00923394/step Wall: 61832.1, 0.00923394/step, 11.9182 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45353500 1902.2624 10323.0328 6821.4709 86.3732 -81412.8438 551.3727 0.0000 0.0000 24386.3424 -37341.9892 309.9048 -61728.3317 -37164.7465 309.7740 -102.8715 -71.8724 349052.4886 -11.0637 -11.2737 PRESSURE: 45354000 -591.826 -81.795 116.182 -81.795 -262.4 150.537 116.182 150.537 -158.909 GPRESSURE: 45354000 -456.738 -53.338 -11.7339 -34.7762 -318.128 136.692 -10.0568 -26.1681 -168.005 PRESSAVG: 45354000 8.74636 -24.0093 2.49378 -24.0093 32.8506 45.5416 2.49378 45.5416 29.4687 GPRESSAVG: 45354000 9.07983 -23.6597 3.86002 -25.5694 32.9345 43.8603 2.19149 44.8734 28.7595 TIMING: 45354000 CPU: 61836.7, 0.00920848/step Wall: 61836.7, 0.00920848/step, 11.884 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45354000 1849.0683 10405.1027 6872.3090 96.5314 -81384.1845 541.8700 0.0000 0.0000 24413.1613 -37206.1418 310.2456 -61619.3031 -37039.6542 309.7708 -337.7118 -314.2904 351153.5815 23.6886 23.5913 PRESSURE: 45354500 5.27872 298.033 -199.273 298.033 -580.283 241.725 -199.273 241.725 74.2908 GPRESSURE: 45354500 -63.2734 205.314 -129.452 242.944 -429.042 319.235 -391.963 192.033 124.728 PRESSAVG: 45354500 -0.980714 0.426768 -5.7547 0.426768 -43.2381 -7.33851 -5.7547 -7.33851 6.86951 GPRESSAVG: 45354500 -1.52725 1.67271 -3.53385 0.233415 -42.1034 -9.29334 -6.3644 -5.13556 6.64179 TIMING: 45354500 CPU: 61841.3, 0.00924591/step Wall: 61841.3, 0.00924591/step, 11.9311 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45354500 1850.1160 10462.5259 6871.5251 91.7215 -81190.6561 364.5237 0.0000 0.0000 24355.6364 -37194.6073 309.5146 -61550.2437 -37019.6530 310.7459 -166.9045 -122.5291 349701.7201 -12.4498 -12.3296 LDB: ============= START OF LOAD BALANCING ============== 61843.8 LDB: ============== END OF LOAD BALANCING =============== 61843.8 LDB: =============== DONE WITH MIGRATION ================ 61843.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61844.2 LDB: Largest compute 1140 load 0.041328 is 12.5% of average load 0.329650 LDB: Average compute 0.011242 is 3.4% of average load 0.329650 LDB: TIME 61844.2 LOAD: AVG 0.32965 MAX 0.352379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61844.2 LOAD: AVG 0.32965 MAX 0.352379 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61844.2 LOAD: AVG 0.32965 MAX 0.347461 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61844.2 LDB: =============== DONE WITH MIGRATION ================ 61844.2 Info: useSync: 1 useProxySync: 0 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 -135.43 -183.452 138.776 -183.452 16.0674 204.032 138.776 204.032 153.342 GPRESSURE: 45355000 -115.942 -94.2864 234.792 -225.856 163.522 131.099 190.658 217.398 136.932 PRESSAVG: 45355000 59.8782 4.86281 -19.2909 4.86281 -23.3688 6.61046 -19.2909 6.61046 -0.786915 GPRESSAVG: 45355000 59.1043 2.45009 -19.9086 6.06893 -23.3197 7.08021 -19.1616 4.29199 0.200411 TIMING: 45355000 CPU: 61846, 0.00937908/step Wall: 61846, 0.00937908/step, 12.1016 hours remaining, 3914.191406 MB of memory 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 1904.3610 10426.8652 6917.9300 105.4603 -81356.7073 606.2122 0.0000 0.0000 24151.9507 -37243.9279 306.9261 -61395.8786 -37067.8073 310.1278 11.3264 61.5040 349622.7291 11.9075 11.9950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45355000 PRESSURE: 45355500 -373.747 194.913 187.722 194.913 -842.719 -233.149 187.722 -233.149 -193.602 GPRESSURE: 45355500 -293.406 213.977 26.7984 180.953 -828.003 -171.576 125.677 -113.033 -309.683 PRESSAVG: 45355500 24.2398 -34.5405 -47.4022 -34.5405 -24.8622 -41.2921 -47.4022 -41.2921 -10.4449 GPRESSAVG: 45355500 25.1438 -34.5944 -46.3961 -32.4389 -25.5163 -41.9701 -47.381 -40.8123 -10.9218 TIMING: 45355500 CPU: 61850.6, 0.00927564/step Wall: 61850.6, 0.00927564/step, 11.9669 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45355500 1984.1145 10444.2044 6876.4839 83.9065 -81393.6038 552.1934 0.0000 0.0000 24299.2266 -37153.4746 308.7977 -61452.7012 -36981.5700 310.3856 -470.0225 -477.0307 351327.3041 -3.6891 -3.7648 PRESSURE: 45356000 779.669 88.4343 250.173 88.4343 -0.422503 -81.8949 250.173 -81.8949 620.657 GPRESSURE: 45356000 859.251 -36.8577 253.767 3.84997 -25.3484 -189.955 426.192 -20.6898 633.13 PRESSAVG: 45356000 35.1924 -25.0136 -26.3294 -25.0136 -52.4052 7.81936 -26.3294 7.81936 -4.72559 GPRESSAVG: 45356000 35.1923 -24.7708 -27.1993 -26.0569 -51.2461 8.87064 -25.2514 8.22681 -5.21515 TIMING: 45356000 CPU: 61855.3, 0.00925937/step Wall: 61855.3, 0.00925937/step, 11.9446 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45356000 1835.3460 10452.1432 6911.9713 87.8954 -81358.8919 568.0450 0.0000 0.0000 24375.6236 -37127.8673 309.7686 -61503.4910 -36939.7362 310.0421 466.6345 489.0108 348843.9803 -7.3128 -7.0896 LDB: ============= START OF LOAD BALANCING ============== 61858.7 LDB: ============== END OF LOAD BALANCING =============== 61858.7 LDB: =============== DONE WITH MIGRATION ================ 61858.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61859 LDB: Largest compute 1382 load 0.041140 is 12.5% of average load 0.329291 LDB: Average compute 0.011237 is 3.4% of average load 0.329291 LDB: TIME 61859 LOAD: AVG 0.329291 MAX 0.361808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61859 LOAD: AVG 0.329291 MAX 0.361808 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61859 LOAD: AVG 0.329291 MAX 0.347151 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61859 LDB: =============== DONE WITH MIGRATION ================ 61859 Info: useSync: 1 useProxySync: 0 PRESSURE: 45356500 -249.361 85.8837 318.03 85.8837 -308.78 -276.244 318.03 -276.244 -304.192 GPRESSURE: 45356500 -78.2228 35.6295 293.17 37.0172 -363.405 -91.9842 431.482 -182.932 -308.755 PRESSAVG: 45356500 46.4142 42.3957 -3.32328 42.3957 -20.1171 58.6638 -3.32328 58.6638 31.5466 GPRESSAVG: 45356500 45.0868 40.9097 -2.90952 42.1421 -19.7636 56.9297 -3.1427 59.2812 30.9448 TIMING: 45356500 CPU: 61859.9, 0.00931254/step Wall: 61859.9, 0.00931254/step, 12.0119 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45356500 1878.2170 10358.4675 6876.6442 84.4932 -81128.1691 458.1540 0.0000 0.0000 24281.8252 -37190.3679 308.5766 -61472.1931 -37019.0326 310.5569 -287.4443 -250.1274 350195.9053 19.2812 18.7560 PRESSURE: 45357000 -278.18 -19.5353 -85.5267 -19.5353 99.1516 -128.367 -85.5267 -128.367 -281.193 GPRESSURE: 45357000 -250.412 -233.729 -5.34799 -34.1591 46.7227 -65.7448 15.1029 -111.563 -222.917 PRESSAVG: 45357000 32.3973 43.5187 31.1568 43.5187 -41.3845 30.1312 31.1568 30.1312 -24.9421 GPRESSAVG: 45357000 30.3079 44.2572 30.9735 44.1828 -42.4116 30.0463 31.2278 32.0202 -25.8383 TIMING: 45357000 CPU: 61864.6, 0.00924597/step Wall: 61864.6, 0.00924597/step, 11.9247 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45357000 1923.1860 10455.6820 6936.6056 86.0582 -81386.8489 493.1101 0.0000 0.0000 24535.1651 -36957.0419 311.7961 -61492.2070 -36781.3320 310.2377 -153.4070 -142.2020 350223.4107 -11.3098 -12.6473 PRESSURE: 45357500 313.775 171.047 87.4697 171.047 124.698 -163.377 87.4697 -163.377 262.573 GPRESSURE: 45357500 417.909 165.392 129.482 131.607 34.5655 -61.0073 21.3773 -164.113 298.292 PRESSAVG: 45357500 47.4083 81.6749 55.2268 81.6749 -26.6799 21.3655 55.2268 21.3655 1.0291 GPRESSAVG: 45357500 49.2125 81.7239 54.2032 81.9834 -28.7171 20.4508 54.7888 20.9183 -0.78142 TIMING: 45357500 CPU: 61869.2, 0.0092492/step Wall: 61869.2, 0.0092492/step, 11.9276 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45357500 1950.6003 10562.8449 6911.9794 92.8740 -81349.1860 583.3726 0.0000 0.0000 24631.3028 -36616.2121 313.0178 -61247.5149 -36441.8253 311.7994 233.6819 250.2555 350352.4126 7.2525 6.5713 LDB: ============= START OF LOAD BALANCING ============== 61873.5 LDB: ============== END OF LOAD BALANCING =============== 61873.5 LDB: =============== DONE WITH MIGRATION ================ 61873.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61873.9 LDB: Largest compute 1404 load 0.042467 is 12.9% of average load 0.329891 LDB: Average compute 0.011240 is 3.4% of average load 0.329891 LDB: TIME 61873.9 LOAD: AVG 0.329891 MAX 0.359917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61873.9 LOAD: AVG 0.329891 MAX 0.359917 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61873.9 LOAD: AVG 0.329891 MAX 0.347675 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61873.9 LDB: =============== DONE WITH MIGRATION ================ 61873.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45358000 360.483 110.229 133.504 110.229 174.248 32.9764 133.504 32.9764 57.4052 GPRESSURE: 45358000 451.361 144.951 147.556 27.1125 166.208 -68.5195 -58.7545 -33.5376 7.50768 PRESSAVG: 45358000 23.7305 21.9922 -3.29181 21.9922 -12.2008 26.8653 -3.29181 26.8653 0.282779 GPRESSAVG: 45358000 22.3669 22.6621 -2.8814 21.5789 -11.8635 27.4659 -3.76409 28.6894 0.162559 TIMING: 45358000 CPU: 61873.8, 0.00928076/step Wall: 61873.8, 0.00928076/step, 11.967 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45358000 1869.5887 10467.4141 6880.8662 92.1212 -81564.0720 678.0280 0.0000 0.0000 24517.6818 -37058.3721 311.5739 -61576.0539 -36884.4376 310.5803 197.3787 208.3587 349700.6342 3.9375 3.5553 PRESSURE: 45358500 -878.688 300.935 174.369 300.935 -394.746 -233.654 174.369 -233.654 186.236 GPRESSURE: 45358500 -733.4 43.5923 65.0617 256.592 -356.06 -156.528 55.2451 -307.404 202.359 PRESSAVG: 45358500 34.4014 3.32894 -6.99288 3.32894 -2.06231 -27.2253 -6.99288 -27.2253 16.6724 GPRESSAVG: 45358500 33.1597 3.83682 -7.4287 1.85444 -1.13966 -26.8899 -7.05572 -29.0795 16.7703 TIMING: 45358500 CPU: 61878.5, 0.00929291/step Wall: 61878.5, 0.00929291/step, 11.9814 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45358500 1919.3122 10342.5737 6889.4106 83.9519 -81401.3478 440.8256 0.0000 0.0000 24612.2759 -37112.9979 312.7760 -61725.2738 -36931.2149 310.0783 -362.3990 -295.7004 348348.8150 16.3372 16.2634 PRESSURE: 45359000 -281.07 10.8173 -265.536 10.8173 -325.409 -148.912 -265.536 -148.912 178.991 GPRESSURE: 45359000 -349.435 -107.236 -251.343 -2.02708 -318.148 -261.884 -259.301 -41.8623 219.634 PRESSAVG: 45359000 42.1459 -10.993 -43.4609 -10.993 -5.01736 19.5386 -43.4609 19.5386 -12.0257 GPRESSAVG: 45359000 41.384 -10.0521 -43.9549 -9.58153 -4.52811 19.1163 -43.0472 19.6885 -12.412 TIMING: 45359000 CPU: 61883.1, 0.00929834/step Wall: 61883.1, 0.00929834/step, 11.9871 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45359000 1877.7751 10433.0296 6872.1912 80.7201 -81212.0645 619.4072 0.0000 0.0000 24394.3430 -36934.5982 310.0065 -61328.9412 -36756.0294 311.0972 -142.4958 -149.3165 350958.3365 8.3676 8.1480 LDB: ============= START OF LOAD BALANCING ============== 61888.3 LDB: ============== END OF LOAD BALANCING =============== 61888.3 LDB: =============== DONE WITH MIGRATION ================ 61888.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61888.7 LDB: Largest compute 454 load 0.042706 is 13.0% of average load 0.329024 LDB: Average compute 0.011204 is 3.4% of average load 0.329024 LDB: TIME 61888.7 LOAD: AVG 0.329024 MAX 0.358025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61888.7 LOAD: AVG 0.329024 MAX 0.358025 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61888.7 LOAD: AVG 0.329024 MAX 0.346585 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61888.7 LDB: =============== DONE WITH MIGRATION ================ 61888.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45359500 30.5455 -82.5029 -414.99 -82.5029 -228.664 -186.971 -414.99 -186.971 -207.057 GPRESSURE: 45359500 155.499 -164.22 -503.881 -83.0557 -237.884 -93.2276 -209.55 -250.47 -222.835 PRESSAVG: 45359500 53.3609 27.4851 -10.0161 27.4851 -26.9976 -1.29026 -10.0161 -1.29026 -9.5971 GPRESSAVG: 45359500 54.6679 29.2915 -9.39036 28.9874 -26.6753 -1.15111 -11.3216 -1.53877 -11.3515 TIMING: 45359500 CPU: 61887.8, 0.00928836/step Wall: 61887.8, 0.00928836/step, 11.9729 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45359500 1946.6840 10347.8336 6927.3837 92.3639 -81513.0705 729.5527 0.0000 0.0000 24402.8471 -37066.4055 310.1146 -61469.2526 -36895.0174 310.2315 -135.0582 -101.7401 350132.8829 5.5887 5.5470 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 379.767 -334.241 85.666 -334.241 389.331 21.2939 85.666 21.2939 -300.287 GPRESSURE: 45360000 365.826 -269.214 75.308 -205.018 492.683 157.11 0.0281426 -99.2209 -325.639 PRESSAVG: 45360000 -44.1871 22.25 -0.81063 22.25 -40.9462 93.9434 -0.81063 93.9434 44.7114 GPRESSAVG: 45360000 -43.236 22.2162 -0.885989 19.617 -40.0281 91.9121 -0.813612 94.5392 45.3296 TIMING: 45360000 CPU: 61892.4, 0.00928416/step Wall: 61892.4, 0.00928416/step, 11.9663 hours remaining, 3914.191406 MB of memory 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 1902.1810 10442.1145 6923.6671 85.0178 -81422.2605 647.5196 0.0000 0.0000 24236.7693 -37184.9911 308.0040 -61421.7604 -37016.0064 309.2444 156.2701 177.6234 351843.8617 -13.4740 -12.6448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45360000 PRESSURE: 45360500 49.3347 343.199 29.4724 343.199 934.683 21.2204 29.4724 21.2204 786.245 GPRESSURE: 45360500 77.7011 388.415 27.1944 282.825 864.474 47.5064 -34.4102 -24.3748 822.562 PRESSAVG: 45360500 70.9238 -24.8081 0.410993 -24.8081 -41.3144 25.0759 0.410993 25.0759 -10.3434 GPRESSAVG: 45360500 68.6033 -22.5899 1.57756 -23.2756 -40.4653 24.8888 0.0247532 23.9591 -9.80531 TIMING: 45360500 CPU: 61897.1, 0.00930591/step Wall: 61897.1, 0.00930591/step, 11.993 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45360500 1891.8136 10439.4511 6858.2760 95.3805 -81735.8760 804.6184 0.0000 0.0000 24580.7695 -37065.5669 312.3756 -61646.3364 -36877.2222 309.7047 590.0875 588.2459 348772.3028 6.4220 6.1109 LDB: ============= START OF LOAD BALANCING ============== 61903.2 LDB: ============== END OF LOAD BALANCING =============== 61903.2 LDB: =============== DONE WITH MIGRATION ================ 61903.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61903.6 LDB: Largest compute 454 load 0.042003 is 12.8% of average load 0.328128 LDB: Average compute 0.011200 is 3.4% of average load 0.328128 LDB: TIME 61903.6 LOAD: AVG 0.328128 MAX 0.353144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61903.6 LOAD: AVG 0.328128 MAX 0.353144 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61903.6 LOAD: AVG 0.328128 MAX 0.34593 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61903.6 LDB: =============== DONE WITH MIGRATION ================ 61903.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45361000 497.225 -335.551 -429.419 -335.551 -432.232 325.913 -429.419 325.913 -273.991 GPRESSURE: 45361000 364.861 -395.444 -348.446 -278.977 -345.885 273.591 -283.217 270.714 -257.348 PRESSAVG: 45361000 23.8544 -16.4342 -16.8192 -16.4342 -40.3257 26.2855 -16.8192 26.2855 5.23109 GPRESSAVG: 45361000 26.1286 -18.4414 -17.416 -15.2075 -41.8245 25.8518 -14.3425 25.3691 4.83792 TIMING: 45361000 CPU: 61901.7, 0.00929196/step Wall: 61901.7, 0.00929196/step, 11.9737 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45361000 1908.2267 10440.5082 6842.6222 91.4049 -81536.4549 670.9835 0.0000 0.0000 24546.4633 -37036.2461 311.9396 -61582.7094 -36848.6518 310.9197 -69.6661 -79.4570 351675.7151 -3.7467 -3.6193 PRESSURE: 45361500 57.4403 -107.76 -132.689 -107.76 -690.265 125.572 -132.689 125.572 -17.596 GPRESSURE: 45361500 102.005 -179.945 -277.188 -14.6862 -649.959 95.7127 -199.225 103.738 -4.20062 PRESSAVG: 45361500 45.6592 10.427 -41.9155 10.427 -84.3583 53.6857 -41.9155 53.6857 -14.2503 GPRESSAVG: 45361500 45.796 10.5249 -43.7767 9.21877 -82.4176 53.6453 -40.4369 52.5598 -13.9805 TIMING: 45361500 CPU: 61906.3, 0.00925548/step Wall: 61906.3, 0.00925548/step, 11.9254 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45361500 1914.4071 10615.0271 6853.9652 91.8646 -81232.3348 416.4265 0.0000 0.0000 24432.8099 -36907.8345 310.4953 -61340.6444 -36724.1866 310.7579 -216.8068 -184.0517 350840.0037 -17.6498 -16.8674 PRESSURE: 45362000 620.775 -28.2323 254.821 -28.2323 390.16 -25.9575 254.821 -25.9575 189.272 GPRESSURE: 45362000 591.766 97.4444 396.386 5.33629 311.691 109.301 360.125 18.8779 398.718 PRESSAVG: 45362000 67.9033 34.4652 -44.428 34.4652 -93.2983 -12.2566 -44.428 -12.2566 -19.3965 GPRESSAVG: 45362000 68.2288 35.061 -45.0007 34.0236 -92.7309 -12.0777 -43.8816 -9.67552 -19.4196 TIMING: 45362000 CPU: 61911, 0.00924928/step Wall: 61911, 0.00924928/step, 11.9162 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45362000 1862.7370 10497.6362 6859.4432 86.1876 -81805.2959 860.4622 0.0000 0.0000 24504.4918 -37134.3378 311.4063 -61638.8297 -36960.7246 310.7224 400.0693 434.0583 350401.3878 -14.9305 -14.6406 PRESSURE: 45362500 -338.555 33.3111 -241.322 33.3111 295.847 -56.572 -241.322 -56.572 -118.526 GPRESSURE: 45362500 -225.35 256.878 -388.595 72.9907 377.787 -144.995 17.5086 -14.4014 -213.442 PRESSAVG: 45362500 80.895 62.44 1.90613 62.44 -52.0487 66.3645 1.90613 66.3645 2.49446 GPRESSAVG: 45362500 79.6564 60.9446 2.02828 62.5218 -51.7782 64.0201 1.49521 66.6947 1.85891 TIMING: 45362500 CPU: 61915.6, 0.00926093/step Wall: 61915.6, 0.00926093/step, 11.9299 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45362500 1902.3383 10417.7317 6834.7572 93.1065 -81755.6872 684.0486 0.0000 0.0000 24417.4917 -37406.2134 310.3007 -61823.7050 -37218.2323 309.6075 -53.7446 -20.3349 350049.0120 10.4469 9.9124 LDB: ============= START OF LOAD BALANCING ============== 61918 LDB: ============== END OF LOAD BALANCING =============== 61918 LDB: =============== DONE WITH MIGRATION ================ 61918 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61918.4 LDB: Largest compute 1184 load 0.044879 is 13.6% of average load 0.329819 LDB: Average compute 0.011212 is 3.4% of average load 0.329819 LDB: TIME 61918.4 LOAD: AVG 0.329819 MAX 0.3559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61918.4 LOAD: AVG 0.329819 MAX 0.3559 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61918.4 LOAD: AVG 0.329819 MAX 0.347706 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61918.4 LDB: =============== DONE WITH MIGRATION ================ 61918.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45363000 507.874 -62.4644 -21.3791 -62.4644 562.611 -151.015 -21.3791 -151.015 -3.25895 GPRESSURE: 45363000 541.579 182.21 37.2715 -28.7956 518.883 -197.673 104.221 20.1017 117.612 PRESSAVG: 45363000 68.3868 63.5211 -14.4385 63.5211 -42.1423 -11.5981 -14.4385 -11.5981 4.23578 GPRESSAVG: 45363000 68.5365 65.987 -14.8298 64.4295 -42.5002 -10.8981 -11.9568 -12.6633 4.8661 TIMING: 45363000 CPU: 61920.3, 0.00934213/step Wall: 61920.3, 0.00934213/step, 12.0332 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45363000 1871.4590 10469.9991 6803.5243 82.9826 -81468.9315 564.9127 0.0000 0.0000 24213.3485 -37462.7053 307.7064 -61676.0538 -37283.1459 308.9623 355.7422 392.6912 349650.6809 10.1601 10.3008 PRESSURE: 45363500 119.676 302.53 184.777 302.53 166.339 167.858 184.777 167.858 -3.72952 GPRESSURE: 45363500 103.712 47.0164 234.875 325.026 181.158 36.475 108.786 163.366 100.344 PRESSAVG: 45363500 12.354 18.1182 -35.5386 18.1182 17.9005 22.7056 -35.5386 22.7056 14.6388 GPRESSAVG: 45363500 12.9606 17.4997 -34.903 16.8622 18.7623 22.6659 -36.5184 23.7712 13.5514 TIMING: 45363500 CPU: 61924.9, 0.00930731/step Wall: 61924.9, 0.00930731/step, 11.987 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45363500 1804.9272 10395.0198 6817.3157 81.2811 -81236.5604 601.5735 0.0000 0.0000 24354.5293 -37181.9139 309.5005 -61536.4431 -37004.0044 308.5938 94.0949 128.4047 351534.6317 14.9644 15.0914 PRESSURE: 45364000 352.103 30.8802 -68.8076 30.8802 322.22 307.409 -68.8076 307.409 180.276 GPRESSURE: 45364000 429.389 135.701 -30.0508 80.686 262.697 310.65 -52.6232 183.987 190.504 PRESSAVG: 45364000 41.8545 -28.1448 62.2614 -28.1448 -43.5413 -58.1482 62.2614 -58.1482 15.7376 GPRESSAVG: 45364000 41.4945 -27.7845 63.0149 -28.0238 -44.2376 -58.1594 60.4719 -58.5112 15.0457 TIMING: 45364000 CPU: 61929.6, 0.00933004/step Wall: 61929.6, 0.00933004/step, 12.015 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45364000 1908.0204 10318.9700 6806.3125 86.3505 -81244.1134 619.6206 0.0000 0.0000 24481.9006 -37022.9388 311.1192 -61504.8395 -36844.7806 310.3182 284.8664 294.1965 349058.0887 4.6836 4.1008 LDB: ============= START OF LOAD BALANCING ============== 61933 LDB: ============== END OF LOAD BALANCING =============== 61933 LDB: =============== DONE WITH MIGRATION ================ 61933 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61933.4 LDB: Largest compute 3083 load 0.042542 is 12.9% of average load 0.329647 LDB: Average compute 0.011248 is 3.4% of average load 0.329647 LDB: TIME 61933.4 LOAD: AVG 0.329647 MAX 0.356094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61933.4 LOAD: AVG 0.329647 MAX 0.356094 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61933.4 LOAD: AVG 0.329647 MAX 0.347284 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61933.4 LDB: =============== DONE WITH MIGRATION ================ 61933.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45364500 93.0783 78.1962 204.065 78.1962 -434.387 119.816 204.065 119.816 -118.338 GPRESSURE: 45364500 -40.8621 118.218 122.479 19.7271 -285.199 204.444 332.856 88.0952 -97.4763 PRESSAVG: 45364500 12.9573 -40.6345 -0.614929 -40.6345 -44.6174 -46.2076 -0.614929 -46.2076 -25.5009 GPRESSAVG: 45364500 11.8471 -40.344 -2.12055 -41.4715 -42.5647 -48.1052 -0.428651 -46.9961 -24.8584 TIMING: 45364500 CPU: 61934.2, 0.0093569/step Wall: 61934.2, 0.0093569/step, 12.0483 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45364500 1931.8729 10503.5630 6891.3821 79.6248 -81401.2877 594.0234 0.0000 0.0000 24530.4043 -36870.4171 311.7356 -61400.8215 -36690.5445 310.8054 -153.2157 -141.1792 350303.6592 -19.0537 -18.5253 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 624.86 102.925 2.96334 102.925 -233.172 1.16707 2.96334 1.16707 294.805 GPRESSURE: 45365000 542.76 0.0658606 109.164 -15.4574 -179.672 -14.6606 -256.249 30.6913 325.129 PRESSAVG: 45365000 43.2974 -4.45712 -1.75684 -4.45712 -45.123 -34.735 -1.75684 -34.735 -5.18955 GPRESSAVG: 45365000 44.3329 -2.73142 -3.7966 -4.26466 -44.4303 -34.5594 -3.99619 -34.2815 -5.45866 TIMING: 45365000 CPU: 61938.9, 0.00931769/step Wall: 61938.9, 0.00931769/step, 11.9965 hours remaining, 3914.191406 MB of memory 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 1895.4294 10547.6058 6824.4369 83.0566 -81281.4948 567.4965 0.0000 0.0000 24416.6109 -36946.8588 310.2895 -61363.4697 -36767.2639 310.7670 228.8314 229.4055 350717.0256 -2.3384 -1.8520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45365000 PRESSURE: 45365500 556.736 -36.5519 303.453 -36.5519 -145.764 -224.111 303.453 -224.111 -61.3867 GPRESSURE: 45365500 507.862 -216.164 153.87 17.4915 -157.496 -234.195 174.258 -85.0887 32.7883 PRESSAVG: 45365500 17.2189 9.91077 -1.60703 9.91077 -62.9995 17.0048 -1.60703 17.0048 41.8438 GPRESSAVG: 45365500 17.4354 9.89123 -2.26511 10.8154 -64.6833 19.0005 -1.26943 17.6529 41.6821 TIMING: 45365500 CPU: 61943.5, 0.00925637/step Wall: 61943.5, 0.00925637/step, 11.9163 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45365500 1915.5178 10420.9418 6848.4539 91.6560 -81042.8278 398.3250 0.0000 0.0000 24366.7724 -37001.1608 309.6561 -61367.9333 -36820.3522 310.4214 116.5285 127.7180 349028.8821 -1.3123 -1.8553 LDB: ============= START OF LOAD BALANCING ============== 61947.8 LDB: ============== END OF LOAD BALANCING =============== 61947.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61947.8 LDB: ============= START OF LOAD BALANCING ============== 61948.2 LDB: Largest compute 732 load 0.041931 is 12.7% of average load 0.329265 LDB: Average compute 0.011264 is 3.4% of average load 0.329265 LDB: TIME 61948.2 LOAD: AVG 0.329265 MAX 0.361983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61948.2 LOAD: AVG 0.329265 MAX 0.361983 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61948.2 LOAD: AVG 0.329265 MAX 0.346947 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61948.2 LDB: =============== DONE WITH MIGRATION ================ 61948.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45366000 -105.287 34.8073 65.2063 34.8073 -217.366 218.474 65.2063 218.474 -240.386 GPRESSURE: 45366000 -93.1018 -21.5853 51.3431 28.8319 -136.609 288.777 237.655 355.393 -278.365 PRESSAVG: 45366000 35.1712 6.92415 2.23303 6.92415 -56.4804 -17.0306 2.23303 -17.0306 -18.0616 GPRESSAVG: 45366000 36.5257 5.31494 0.338026 6.82698 -56.0341 -18.8918 3.20649 -19.3291 -16.7616 TIMING: 45366000 CPU: 61948.2, 0.00927481/step Wall: 61948.2, 0.0092748/step, 11.9387 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45366000 1939.4543 10280.1157 6834.0544 88.1584 -81129.8669 452.1943 0.0000 0.0000 24430.8929 -37104.9969 310.4710 -61535.8898 -36931.1379 310.2681 -187.6796 -169.3586 349684.5459 -13.1236 -12.0900 PRESSURE: 45366500 -430.455 -185.826 18.883 -185.826 -673.566 -68.8668 18.883 -68.8668 -751.56 GPRESSURE: 45366500 -345.76 -228.97 48.4343 -160.36 -694.016 -67.9364 90.4819 21.9053 -727.08 PRESSAVG: 45366500 39.1572 52.606 0.145016 52.606 -50.354 28.7578 0.145016 28.7578 1.52513 GPRESSAVG: 45366500 40.372 52.1011 0.998932 51.7537 -51.116 30.1671 -0.430499 28.3113 1.38727 TIMING: 45366500 CPU: 61952.8, 0.00922601/step Wall: 61952.8, 0.00922601/step, 11.8746 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45366500 1884.4038 10408.7631 6849.0910 82.5713 -80911.7099 171.7801 0.0000 0.0000 24533.3921 -36981.7085 311.7735 -61515.1005 -36797.6571 310.6932 -618.5271 -588.9518 351548.2578 -3.2239 -3.1189 PRESSURE: 45367000 -491.189 29.97 -87.1818 29.97 -162.855 -63.0069 -87.1818 -63.0069 -506.316 GPRESSURE: 45367000 -434.277 -45.1692 -138.422 83.1039 -96.8573 -97.7222 113.892 -114.946 -537.535 PRESSAVG: 45367000 69.1835 -36.5502 -1.21379 -36.5502 -15.8408 11.4886 -1.21379 11.4886 5.78416 GPRESSAVG: 45367000 68.9346 -36.6795 -0.592893 -36.3727 -14.384 12.1381 -3.07001 10.5534 5.88613 TIMING: 45367000 CPU: 61957.4, 0.00924329/step Wall: 61957.4, 0.00924329/step, 11.8956 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45367000 1939.5337 10384.0013 6801.1299 96.5128 -81039.7042 343.8936 0.0000 0.0000 24472.6025 -37002.0304 311.0010 -61474.6329 -36828.1627 310.6604 -386.7868 -356.2230 348805.0778 19.7090 20.1456 LDB: ============= START OF LOAD BALANCING ============== 61962.6 LDB: ============== END OF LOAD BALANCING =============== 61962.6 LDB: =============== DONE WITH MIGRATION ================ 61962.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61963 LDB: Largest compute 238 load 0.041875 is 12.7% of average load 0.330487 LDB: Average compute 0.011249 is 3.4% of average load 0.330487 LDB: TIME 61963 LOAD: AVG 0.330487 MAX 0.354346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61963 LOAD: AVG 0.330487 MAX 0.354346 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61963 LOAD: AVG 0.330487 MAX 0.348421 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61963 LDB: =============== DONE WITH MIGRATION ================ 61963 Info: useSync: 1 useProxySync: 0 PRESSURE: 45367500 -26.6242 278.97 332.106 278.97 41.6469 -243.67 332.106 -243.67 316.916 GPRESSURE: 45367500 16.499 291.967 185.893 129.96 43.9929 -193.079 453.516 -155.88 358.057 PRESSAVG: 45367500 18.2301 24.204 -30.2315 24.204 -39.8236 16.772 -30.2315 16.772 10.3766 GPRESSAVG: 45367500 19.855 24.6306 -31.4021 23.604 -40.7786 17.0653 -28.82 16.8496 10.6271 TIMING: 45367500 CPU: 61962, 0.00926152/step Wall: 61962, 0.00926152/step, 11.9178 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45367500 1908.0663 10514.0695 6821.0782 88.7044 -81201.0154 432.8051 0.0000 0.0000 24589.9719 -36846.3201 312.4926 -61436.2919 -36660.0587 311.5848 110.6464 139.5162 348519.5250 -3.7390 -3.4322 PRESSURE: 45368000 414.214 116.001 -275.276 116.001 370.069 -43.878 -275.276 -43.878 -347.548 GPRESSURE: 45368000 379.204 13.1884 -150.846 85.8482 258.108 -26.2364 -294.17 78.2348 -112.189 PRESSAVG: 45368000 51.4316 35.2672 -53.3604 35.2672 12.3762 9.06917 -53.3604 9.06917 26.1634 GPRESSAVG: 45368000 51.5767 35.7375 -52.0711 34.5298 12.2267 8.07645 -52.73 9.38777 26.1279 TIMING: 45368000 CPU: 61966.7, 0.00926701/step Wall: 61966.7, 0.00926701/step, 11.9236 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45368000 1907.8817 10379.1460 6831.7767 83.2570 -81597.0178 766.9909 0.0000 0.0000 24400.7828 -37227.1828 310.0883 -61627.9656 -37057.5491 309.9201 145.5786 175.0407 349749.8753 29.9904 29.9771 PRESSURE: 45368500 378.558 229.906 71.0568 229.906 866.044 238.975 71.0568 238.975 734.288 GPRESSURE: 45368500 463.213 33.5325 -4.8168 149.778 846.338 188.269 138.673 376.932 692.939 PRESSAVG: 45368500 11.1142 22.8943 -11.9562 22.8943 -56.5765 -48.8823 -11.9562 -48.8823 -38.8855 GPRESSAVG: 45368500 9.87541 24.3819 -11.8046 21.624 -55.2209 -49.6218 -11.2556 -48.6972 -38.0813 TIMING: 45368500 CPU: 61971.3, 0.00929401/step Wall: 61971.3, 0.00929401/step, 11.957 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45368500 1833.2227 10570.1502 6832.0831 86.0266 -81814.1956 881.8173 0.0000 0.0000 24448.6074 -37162.2884 310.6961 -61610.8958 -36980.7965 309.7562 659.6301 667.4968 349339.9406 -28.1159 -27.8089 LDB: ============= START OF LOAD BALANCING ============== 61977.5 LDB: ============== END OF LOAD BALANCING =============== 61977.5 LDB: =============== DONE WITH MIGRATION ================ 61977.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61977.8 LDB: Largest compute 216 load 0.041138 is 12.5% of average load 0.329332 LDB: Average compute 0.011250 is 3.4% of average load 0.329332 LDB: TIME 61977.8 LOAD: AVG 0.329332 MAX 0.357566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61977.8 LOAD: AVG 0.329332 MAX 0.357566 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61977.8 LOAD: AVG 0.329332 MAX 0.346824 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61977.8 LDB: =============== DONE WITH MIGRATION ================ 61977.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45369000 -56.2556 -185.691 2.0963 -185.691 -408.728 -281.913 2.0963 -281.913 -164.809 GPRESSURE: 45369000 -60.926 -173.52 -130.688 -5.68987 -240.29 -310.281 240.051 -152.48 -236.849 PRESSAVG: 45369000 39.818 5.1739 -36.6729 5.1739 -11.1527 40.3566 -36.6729 40.3566 55.456 GPRESSAVG: 45369000 39.9797 5.99961 -35.5443 7.10417 -10.4769 41.0345 -39.3063 42.7346 55.6713 TIMING: 45369000 CPU: 61975.9, 0.00925335/step Wall: 61975.9, 0.00925335/step, 11.9034 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45369000 1907.2508 10397.4528 6798.6155 88.1673 -81278.8760 406.3492 0.0000 0.0000 24449.6087 -37231.4316 310.7088 -61681.0403 -37064.1522 309.8568 -209.9309 -179.3552 348967.4090 28.0404 28.3914 PRESSURE: 45369500 -403.705 -168.51 138.482 -168.51 -381.232 -158.359 138.482 -158.359 -476.345 GPRESSURE: 45369500 -262.634 -414.682 -31.1105 -199.767 -358.265 -78.7825 69.9879 -285.043 -548.421 PRESSAVG: 45369500 68.711 54.4479 -26.9673 54.4479 -8.95851 30.8712 -26.9673 30.8712 13.8566 GPRESSAVG: 45369500 72.6232 54.9459 -27.7414 54.2598 -9.4876 31.6914 -28.9093 30.5369 12.7268 TIMING: 45369500 CPU: 61980.6, 0.00925853/step Wall: 61980.6, 0.00925853/step, 11.9088 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45369500 1991.2825 10510.7154 6809.3327 85.1752 -81335.8538 430.4658 0.0000 0.0000 24473.1277 -37035.7546 311.0077 -61508.8823 -36856.1472 309.3746 -420.4273 -389.7732 350136.2966 24.5363 25.2875 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 346.912 -36.1751 -61.0152 -36.1751 256.896 -207.026 -61.0152 -207.026 95.3515 GPRESSURE: 45370000 405.923 -7.5703 -106.02 3.70874 327.392 -216.209 -136.561 -90.4945 -36.2647 PRESSAVG: 45370000 74.6213 -23.5701 -12.3483 -23.5701 -95.3697 9.3833 -12.3483 9.3833 4.84052 GPRESSAVG: 45370000 72.8108 -23.7186 -13.4296 -24.2535 -94.26 8.19593 -10.8606 8.30982 7.02396 TIMING: 45370000 CPU: 61985.2, 0.00929058/step Wall: 61985.2, 0.00929058/step, 11.9487 hours remaining, 3914.191406 MB of memory 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 1891.2504 10591.2911 6870.7469 89.3720 -81142.9258 482.0105 0.0000 0.0000 24516.1849 -36702.0698 311.5549 -61218.2548 -36528.1461 311.7858 233.0533 232.3499 348806.5807 -5.3026 -4.8084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45370000 PRESSURE: 45370500 263.348 -31.9008 168.331 -31.9008 251.043 237.136 168.331 237.136 172.466 GPRESSURE: 45370500 301.745 -4.49371 132.795 -90.7467 145.104 210.08 29.8075 417.449 295.66 PRESSAVG: 45370500 14.5192 -8.95266 -6.16391 -8.95266 -43.9776 10.11 -6.16391 10.11 18.8949 GPRESSAVG: 45370500 14.7578 -7.19748 -7.87428 -6.20418 -46.2638 11.3457 -6.78963 8.41094 18.4372 TIMING: 45370500 CPU: 61989.8, 0.00925209/step Wall: 61989.8, 0.00925209/step, 11.8979 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45370500 1933.5953 10412.1286 6892.3247 88.8788 -81222.0782 598.7307 0.0000 0.0000 24657.1057 -36639.3142 313.3457 -61296.4199 -36458.1682 311.7035 228.9525 247.5034 350500.3904 -3.5212 -4.3563 LDB: ============= START OF LOAD BALANCING ============== 61992.3 LDB: ============== END OF LOAD BALANCING =============== 61992.3 LDB: =============== DONE WITH MIGRATION ================ 61992.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61992.7 LDB: Largest compute 3083 load 0.040561 is 12.3% of average load 0.330468 LDB: Average compute 0.011237 is 3.4% of average load 0.330468 LDB: TIME 61992.7 LOAD: AVG 0.330468 MAX 0.358698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 61992.7 LOAD: AVG 0.330468 MAX 0.358698 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 61992.7 LOAD: AVG 0.330468 MAX 0.348263 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 61992.7 LDB: =============== DONE WITH MIGRATION ================ 61992.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45371000 -292.508 105.281 -34.7519 105.281 84.4932 58.2594 -34.7519 58.2594 -622.855 GPRESSURE: 45371000 -405.067 115.676 -8.97033 119.462 198.84 109.036 90.3191 101.176 -579.418 PRESSAVG: 45371000 -5.2208 23.8108 3.05355 23.8108 19.7045 23.6646 3.05355 23.6646 17.5655 GPRESSAVG: 45371000 -5.60132 21.3316 5.94493 24.751 20.0118 23.3657 4.44135 24.8559 18.1199 TIMING: 45371000 CPU: 61994.5, 0.00924929/step Wall: 61994.5, 0.00924929/step, 11.893 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45371000 1872.7831 10460.4859 6850.6071 90.8861 -81152.4021 373.1832 0.0000 0.0000 24393.5058 -37110.9508 309.9958 -61504.4566 -36918.6501 311.2383 -276.9568 -261.8817 351723.3224 10.6831 10.8434 PRESSURE: 45371500 335.435 185.153 186.629 185.153 -133.488 -97.5087 186.629 -97.5087 721.411 GPRESSURE: 45371500 267.61 145.407 56.5494 106.768 -35.4306 139.445 114.905 22.0217 721.317 PRESSAVG: 45371500 14.7798 8.01798 -57.3293 8.01798 -11.2579 20.2425 -57.3293 20.2425 -4.81658 GPRESSAVG: 45371500 13.5682 6.71282 -58.8245 9.1205 -11.9118 22.4222 -58.1695 19.3383 -5.22694 TIMING: 45371500 CPU: 61999.1, 0.00918396/step Wall: 61999.1, 0.00918396/step, 11.8078 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45371500 1881.9352 10434.5167 6859.3777 95.7298 -81574.5870 701.5220 0.0000 0.0000 24541.7401 -37059.7656 311.8796 -61601.5057 -36889.7709 310.7224 307.7860 317.8321 349776.9158 -0.4316 -1.1902 PRESSURE: 45372000 319.787 113.221 -283.542 113.221 -200.977 -32.3931 -283.542 -32.3931 366.038 GPRESSURE: 45372000 276.993 61.4958 -324.787 286.266 1.67295 -196.552 -483.985 87.1405 308.582 PRESSAVG: 45372000 66.2802 15.0194 -18.599 15.0194 -25.5609 57.6478 -18.599 57.6478 -27.8512 GPRESSAVG: 45372000 67.7187 16.3033 -20.5152 15.0998 -26.0289 56.0714 -15.9749 56.5559 -27.3505 TIMING: 45372000 CPU: 62003.7, 0.00919457/step Wall: 62003.7, 0.00919457/step, 11.8201 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45372000 1944.7392 10333.1134 6918.1825 96.7312 -81460.8787 693.6425 0.0000 0.0000 24167.4952 -37306.9748 307.1237 -61474.4700 -37138.8913 309.3836 161.6161 195.7494 349368.3906 4.2894 4.7798 LDB: ============= START OF LOAD BALANCING ============== 62007.1 LDB: ============== END OF LOAD BALANCING =============== 62007.1 LDB: =============== DONE WITH MIGRATION ================ 62007.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62007.4 LDB: Largest compute 732 load 0.044254 is 13.4% of average load 0.329025 LDB: Average compute 0.011251 is 3.4% of average load 0.329025 LDB: TIME 62007.4 LOAD: AVG 0.329025 MAX 0.350935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62007.4 LOAD: AVG 0.329025 MAX 0.350935 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62007.4 LOAD: AVG 0.329025 MAX 0.346721 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62007.4 LDB: =============== DONE WITH MIGRATION ================ 62007.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45372500 164.499 -174.632 -368.684 -174.632 -142.887 374.819 -368.684 374.819 445.409 GPRESSURE: 45372500 199.137 -97.5702 -292.828 -102.963 -145.062 315.327 -301.384 342.178 501.705 PRESSAVG: 45372500 16.1774 -23.4506 -33.3346 -23.4506 -4.33668 69.8152 -33.3346 69.8152 -11.9462 GPRESSAVG: 45372500 17.146 -24.508 -32.8924 -24.2708 -4.16245 73.4419 -34.2121 69.6358 -13.3678 TIMING: 45372500 CPU: 62008.3, 0.00929448/step Wall: 62008.3, 0.00929448/step, 11.9473 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45372500 1949.0384 10401.9681 6833.6200 90.0473 -81267.5775 556.0110 0.0000 0.0000 24448.2204 -36988.6722 310.6912 -61436.8926 -36815.0934 310.1898 155.6737 185.2599 350349.0702 -0.0351 -0.1281 PRESSURE: 45373000 -103.461 102.211 307.032 102.211 60.7594 193.567 307.032 193.567 -466.427 GPRESSURE: 45373000 -173.748 208.184 305.52 90.4905 171.201 202.805 306.317 145.93 -436.494 PRESSAVG: 45373000 47.4285 39.0234 -36.4914 39.0234 -87.4923 13.9427 -36.4914 13.9427 -17.2719 GPRESSAVG: 45373000 47.3011 36.1071 -35.9731 38.8712 -87.6931 11.6216 -38.8318 15.2297 -17.3674 TIMING: 45373000 CPU: 62013, 0.0093042/step Wall: 62013, 0.0093042/step, 11.9585 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45373000 1858.6642 10501.6794 6876.5258 75.9171 -81609.9974 676.0108 0.0000 0.0000 24531.9614 -37089.2387 311.7554 -61621.2001 -36913.4412 310.7706 -169.7097 -146.3468 350271.0233 -19.1119 -19.2531 PRESSURE: 45373500 -265.571 -113.631 77.2693 -113.631 -124.898 187.202 77.2693 187.202 -539.724 GPRESSURE: 45373500 -344.212 -61.9712 153.853 69.7356 -142.551 113.82 152.643 110.232 -373.33 PRESSAVG: 45373500 22.281 -75.025 37.1338 -75.025 45.8397 -56.6543 37.1338 -56.6543 8.89829 GPRESSAVG: 45373500 21.6203 -75.6774 36.2683 -75.6843 46.3552 -56.0797 36.4641 -56.4062 10.4123 TIMING: 45373500 CPU: 62017.6, 0.00927566/step Wall: 62017.6, 0.00927566/step, 11.9205 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45373500 1873.3703 10528.0555 6862.3812 77.6404 -81492.7424 480.5529 0.0000 0.0000 24449.9728 -37220.7692 310.7134 -61670.7420 -37041.9776 311.1591 -310.0641 -286.6979 349517.4653 25.6730 26.1293 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 732 load 0.043348 is 13.1% of average load 0.329874 LDB: Average compute 0.011232 is 3.4% of average load 0.329874 LDB: TIME 62022.3 LOAD: AVG 0.329874 MAX 0.355169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62022.3 LOAD: AVG 0.329874 MAX 0.355169 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62022.3 LOAD: AVG 0.329874 MAX 0.347562 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62022.3 LDB: =============== DONE WITH MIGRATION ================ 62022.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45374000 89.256 -187.398 150.234 -187.398 -80.5886 -16.0115 150.234 -16.0115 -696.924 GPRESSURE: 45374000 182.295 -49.9765 148.282 -113.463 -123.722 -126.666 235.088 -90.8255 -711.395 PRESSAVG: 45374000 64.8228 -28.0832 -36.1113 -28.0832 -46.7785 29.1708 -36.1113 29.1708 -2.83313 GPRESSAVG: 45374000 64.5525 -27.6717 -35.8896 -28.455 -48.6553 28.9541 -36.2422 28.6693 -3.08821 TIMING: 45374000 CPU: 62022.2, 0.00930047/step Wall: 62022.2, 0.00930047/step, 11.9511 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45374000 1902.5748 10286.3924 6878.6350 94.2570 -81228.4806 392.3010 0.0000 0.0000 24502.3136 -37172.0069 311.3786 -61674.3204 -36994.0995 311.2879 -229.4188 -217.6074 349463.3436 5.0704 4.2696 PRESSURE: 45374500 334.922 11.0629 149.69 11.0629 -69.4009 165.151 149.69 165.151 5.78305 GPRESSURE: 45374500 333.666 -33.4878 179.928 21.3969 30.0999 290.56 -188.278 298.881 10.2596 PRESSAVG: 45374500 40.9085 -78.8003 47.6988 -78.8003 -32.9585 16.8555 47.6988 16.8555 2.89417 GPRESSAVG: 45374500 40.5169 -80.211 46.9715 -79.0928 -33.6743 18.4594 45.3 17.627 1.82645 TIMING: 45374500 CPU: 62026.9, 0.00924944/step Wall: 62026.9, 0.00924944/step, 11.8842 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45374500 1982.2262 10488.3870 6856.5203 89.3848 -81112.5375 509.6231 0.0000 0.0000 24355.2962 -36831.0998 309.5103 -61186.3960 -36652.1650 311.0608 90.4346 124.6751 350619.5233 3.6147 2.8897 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 -104.786 -129.402 201.17 -129.402 61.5684 102.188 201.17 102.188 -172.889 GPRESSURE: 45375000 -96.3992 -1.04606 188.147 -147.184 67.9641 10.6458 89.6482 -39.4335 -133.812 PRESSAVG: 45375000 -29.7974 -73.1613 16.0886 -73.1613 19.9998 15.1645 16.0886 15.1645 28.2785 GPRESSAVG: 45375000 -28.9152 -72.0133 15.28 -74.2435 20.7298 13.7321 16.8376 14.5338 27.1838 TIMING: 45375000 CPU: 62031.5, 0.00924923/step Wall: 62031.5, 0.00924924/step, 11.8827 hours remaining, 3914.191406 MB of memory 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 1875.3842 10534.2202 6895.9883 85.7089 -81243.0694 449.2375 0.0000 0.0000 24339.9763 -37062.5540 309.3156 -61402.5303 -36882.9110 311.3510 -72.0355 -54.0822 348967.3281 6.1603 6.3328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45375000 LDB: ============= START OF LOAD BALANCING ============== 62036.7 LDB: ============== END OF LOAD BALANCING =============== 62036.7 LDB: =============== DONE WITH MIGRATION ================ 62036.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62037.1 LDB: Largest compute 3083 load 0.043141 is 13.1% of average load 0.328264 LDB: Average compute 0.011223 is 3.4% of average load 0.328264 LDB: TIME 62037.1 LOAD: AVG 0.328264 MAX 0.355913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62037.1 LOAD: AVG 0.328264 MAX 0.355913 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62037.1 LOAD: AVG 0.328264 MAX 0.346118 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62037.1 LDB: =============== DONE WITH MIGRATION ================ 62037.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45375500 -198.942 251.007 24.0997 251.007 -322.654 153.364 24.0997 153.364 -278.723 GPRESSURE: 45375500 -138.427 144.572 -100.446 306.346 -332.157 153.077 7.01314 -39.2563 -235.999 PRESSAVG: 45375500 -1.13072 -21.0509 -106.811 -21.0509 -67.341 51.7404 -106.811 51.7404 -21.1676 GPRESSAVG: 45375500 -1.96468 -20.7475 -106.935 -18.7298 -66.0955 49.3391 -108.56 52.6679 -23.2371 TIMING: 45375500 CPU: 62036.1, 0.00926624/step Wall: 62036.1, 0.00926624/step, 11.9033 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45375500 1919.6389 10475.8239 6844.9424 88.8627 -81247.0767 423.9716 0.0000 0.0000 24377.7722 -37116.0651 309.7959 -61493.8373 -36929.2381 310.9532 -266.7729 -235.5276 349858.2577 -29.8797 -30.4324 PRESSURE: 45376000 -65.6916 110.236 294.201 110.236 152.992 90.0456 294.201 90.0456 -127.266 GPRESSURE: 45376000 113.901 -27.3633 242.706 183.539 72.6412 -2.78156 165.614 187.199 -85.0835 PRESSAVG: 45376000 13.9401 -69.7266 -50.5922 -69.7266 -35.3584 29.0068 -50.5922 29.0068 -7.65014 GPRESSAVG: 45376000 12.9435 -71.6365 -51.1669 -70.5816 -35.5026 27.699 -48.9797 29.6679 -8.07309 TIMING: 45376000 CPU: 62040.8, 0.00927094/step Wall: 62040.8, 0.00927094/step, 11.908 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45376000 1924.4744 10468.8982 6834.9256 88.8029 -81189.4672 391.2606 0.0000 0.0000 24623.3719 -36857.7335 312.9170 -61481.1054 -36669.5558 310.9346 -13.3221 33.8194 349676.1450 -9.6895 -10.2108 PRESSURE: 45376500 122.267 28.2981 -67.5005 28.2981 -550.464 -170.004 -67.5005 -170.004 -274.997 GPRESSURE: 45376500 12.2792 28.6809 -173.821 -86.0867 -505.333 -203.252 -7.74733 -76.1692 -174.659 PRESSAVG: 45376500 -18.4124 -53.2222 -36.5839 -53.2222 5.906 37.1291 -36.5839 37.1291 11.2087 GPRESSAVG: 45376500 -18.0885 -51.6243 -34.953 -53.3852 6.81793 37.1291 -35.4484 37.9973 12.0168 TIMING: 45376500 CPU: 62045.4, 0.00926131/step Wall: 62045.4, 0.00926131/step, 11.8943 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45376500 1944.5047 10540.4381 6788.6971 101.9316 -81606.7151 552.0382 0.0000 0.0000 24502.9602 -37176.1451 311.3868 -61679.1053 -37003.5840 310.7889 -234.3979 -222.5708 349436.9813 -0.4326 0.2488 LDB: ============= START OF LOAD BALANCING ============== 62051.6 LDB: ============== END OF LOAD BALANCING =============== 62051.6 LDB: =============== DONE WITH MIGRATION ================ 62051.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62051.9 LDB: Largest compute 454 load 0.045066 is 13.7% of average load 0.329686 LDB: Average compute 0.011275 is 3.4% of average load 0.329686 LDB: TIME 62051.9 LOAD: AVG 0.329686 MAX 0.351174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62051.9 LOAD: AVG 0.329686 MAX 0.351174 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62051.9 LOAD: AVG 0.329686 MAX 0.34699 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62052 LDB: =============== DONE WITH MIGRATION ================ 62052 Info: useSync: 1 useProxySync: 0 PRESSURE: 45377000 16.5456 -49.7063 -114.854 -49.7063 -41.6918 208.548 -114.854 208.548 229.002 GPRESSURE: 45377000 15.569 -42.6652 -121.897 127.965 -60.3982 89.1914 -124.624 155.671 275.549 PRESSAVG: 45377000 -14.7255 -52.1165 45.1133 -52.1165 25.4433 10.5203 45.1133 10.5203 6.53293 GPRESSAVG: 45377000 -11.5762 -49.8864 42.8081 -51.2668 25.0211 10.6619 44.6461 10.8485 7.04913 TIMING: 45377000 CPU: 62050, 0.00930336/step Wall: 62050, 0.00930335/step, 11.9471 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45377000 1930.9345 10557.8905 6863.2991 85.5107 -81472.8365 535.2041 0.0000 0.0000 24341.0160 -37158.9817 309.3288 -61499.9977 -36988.0730 310.5008 67.9519 76.9066 348574.1308 5.7502 6.8313 PRESSURE: 45377500 579.707 -19.716 -101.376 -19.716 3.6286 143.23 -101.376 143.23 314.319 GPRESSURE: 45377500 660.905 -162.775 -293.413 -122.814 34.0697 112.861 -64.8268 173.522 252.746 PRESSAVG: 45377500 -34.2747 -17.8856 -9.65853 -17.8856 56.5922 4.41799 -9.65853 4.41799 3.25975 GPRESSAVG: 45377500 -34.5324 -21.5693 -10.7337 -22.12 57.486 4.99692 -9.25353 4.87615 2.51243 TIMING: 45377500 CPU: 62054.7, 0.00928327/step Wall: 62054.7, 0.00928327/step, 11.92 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45377500 1936.3029 10536.8850 6890.6990 87.7283 -81348.0115 611.2952 0.0000 0.0000 24431.3984 -36853.7027 310.4774 -61285.1011 -36677.1615 311.2884 299.2182 315.9070 348937.2986 8.5258 8.4887 PRESSURE: 45378000 -748.856 203.173 -103.347 203.173 -448.226 -202.858 -103.347 -202.858 101.431 GPRESSURE: 45378000 -703.339 221.307 -98.0639 146.111 -347.671 -90.463 -222.737 -94.5648 -24.4586 PRESSAVG: 45378000 2.09737 58.6407 5.70899 58.6407 -15.8358 -31.0754 5.70899 -31.0754 2.19551 GPRESSAVG: 45378000 2.69173 60.7173 3.42284 57.5484 -17.4246 -32.2066 5.7784 -30.5824 0.949507 TIMING: 45378000 CPU: 62059.3, 0.00929524/step Wall: 62059.3, 0.00929524/step, 11.934 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45378000 1937.3574 10383.4435 6860.6992 94.3018 -81577.6237 588.3541 0.0000 0.0000 24266.1339 -37447.3338 308.3772 -61713.4677 -37275.3165 310.3727 -365.2167 -358.4896 348538.4747 -3.8476 -4.5945 PRESSURE: 45378500 -233.55 -21.0326 234.454 -21.0326 -100.766 -72.4532 234.454 -72.4532 314.124 GPRESSURE: 45378500 -146.962 -190.485 218.581 19.055 -46.1704 57.5494 205.298 -88.6283 278.883 PRESSAVG: 45378500 15.301 -17.9802 8.71897 -17.9802 0.216171 6.46329 8.71897 6.46329 -30.044 GPRESSAVG: 45378500 17.3819 -19.521 7.92078 -17.1114 -0.738991 8.16354 7.48332 6.6124 -30.2695 TIMING: 45378500 CPU: 62064, 0.00929252/step Wall: 62064, 0.00929252/step, 11.9293 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45378500 1919.8092 10414.8742 6839.2649 83.4867 -81546.5431 438.6781 0.0000 0.0000 24244.2664 -37606.1635 308.0993 -61850.4299 -37429.5401 308.0757 -6.7306 28.5836 348586.8523 -4.8423 -4.5422 LDB: ============= START OF LOAD BALANCING ============== 62066.4 LDB: ============== END OF LOAD BALANCING =============== 62066.4 LDB: =============== DONE WITH MIGRATION ================ 62066.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62066.8 LDB: Largest compute 3083 load 0.046587 is 14.1% of average load 0.329882 LDB: Average compute 0.011248 is 3.4% of average load 0.329882 LDB: TIME 62066.8 LOAD: AVG 0.329882 MAX 0.361407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62066.8 LOAD: AVG 0.329882 MAX 0.361407 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62066.8 LOAD: AVG 0.329882 MAX 0.346843 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62066.8 LDB: =============== DONE WITH MIGRATION ================ 62066.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45379000 283.43 -124.656 258.569 -124.656 228.033 -368.667 258.569 -368.667 -297.387 GPRESSURE: 45379000 194.937 -110.142 336.178 7.32885 220.368 -458.082 454.415 -508.932 -153.84 PRESSAVG: 45379000 37.4053 14.8144 -25.3376 14.8144 -26.133 59.6903 -25.3376 59.6903 33.1487 GPRESSAVG: 45379000 35.8777 14.4601 -24.6776 13.0154 -25.2873 59.3812 -27.0826 62.3663 33.6696 TIMING: 45379000 CPU: 62068.7, 0.00933388/step Wall: 62068.7, 0.00933388/step, 11.9811 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45379000 2027.7536 10485.4811 6883.9810 97.6442 -81601.1941 642.2801 0.0000 0.0000 24168.9585 -37295.0956 307.1423 -61464.0540 -37118.1626 309.2941 71.3585 87.1551 348786.3750 14.8070 14.7534 PRESSURE: 45379500 473.632 172.017 122.414 172.017 139.345 99.9303 122.414 99.9303 127.423 GPRESSURE: 45379500 424.622 248.42 159.957 95.7666 160.505 121.712 189.514 266.005 133.565 PRESSAVG: 45379500 -1.82489 36.2222 82.4776 36.2222 -4.48159 5.46243 82.4776 5.46243 -0.3573 GPRESSAVG: 45379500 -1.38563 37.6627 82.8077 34.7342 -4.98894 6.71145 83.3965 4.23247 -1.34951 TIMING: 45379500 CPU: 62073.3, 0.00938131/step Wall: 62073.3, 0.0093813/step, 12.0406 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45379500 1912.2929 10474.8437 6779.9767 96.6727 -81889.1518 756.9248 0.0000 0.0000 24363.3453 -37505.0957 309.6126 -61868.4410 -37322.6233 308.9033 246.7999 239.5641 348179.1512 -2.2213 -2.5747 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 204.985 -13.3246 -246.637 -13.3246 453.724 41.3427 -246.637 41.3427 452.852 GPRESSURE: 45380000 340.521 -114.856 -405.683 28.451 512.084 29.7842 -102.321 -81.3441 304.769 PRESSAVG: 45380000 -7.35039 4.04283 46.5202 4.04283 -13.2607 1.24832 46.5202 1.24832 32.225 GPRESSAVG: 45380000 -6.26829 3.86642 43.7897 5.4132 -13.8359 1.43892 47.9262 3.11013 32.3412 TIMING: 45380000 CPU: 62078, 0.00933369/step Wall: 62078, 0.00933369/step, 11.9782 hours remaining, 3914.191406 MB of memory 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 1915.9945 10386.5084 6814.7495 95.4762 -81598.8590 689.8637 0.0000 0.0000 24328.9901 -37367.2767 309.1760 -61696.2668 -37186.6129 309.8527 370.5204 385.7916 348469.4398 3.8713 4.0790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45380000 LDB: ============= START OF LOAD BALANCING ============== 62081.4 LDB: ============== END OF LOAD BALANCING =============== 62081.4 LDB: =============== DONE WITH MIGRATION ================ 62081.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62081.8 LDB: Largest compute 3083 load 0.044266 is 13.4% of average load 0.329534 LDB: Average compute 0.011240 is 3.4% of average load 0.329534 LDB: TIME 62081.8 LOAD: AVG 0.329534 MAX 0.354113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62081.8 LOAD: AVG 0.329534 MAX 0.354113 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62081.8 LOAD: AVG 0.329534 MAX 0.347345 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62081.8 LDB: =============== DONE WITH MIGRATION ================ 62081.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45380500 -261.51 -12.3187 116.519 -12.3187 -20.9384 -106 116.519 -106 -150.569 GPRESSURE: 45380500 -243.494 -92.7196 72.6112 67.3926 -45.4854 -101.955 33.9483 -146.755 -84.3932 PRESSAVG: 45380500 -5.1022 42.6083 29.2862 42.6083 19.1449 -13.942 29.2862 -13.942 27.051 GPRESSAVG: 45380500 -6.55924 40.2628 30.3249 44.2522 18.2572 -13.4965 30.2285 -14.4772 27.7728 TIMING: 45380500 CPU: 62082.7, 0.00934144/step Wall: 62082.7, 0.00934144/step, 11.9869 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45380500 1930.3942 10505.9833 6846.2780 83.8449 -81108.5606 466.0347 0.0000 0.0000 24489.1686 -36786.8570 311.2115 -61276.0256 -36611.0062 309.9707 -144.3390 -124.4577 350493.6049 13.6979 13.1569 PRESSURE: 45381000 -1007.29 -161.687 -114.838 -161.687 327.605 539.821 -114.838 539.821 -194.905 GPRESSURE: 45381000 -833.506 -170.637 102.563 -125.458 297.929 541.031 -86.4275 505.074 -258.028 PRESSAVG: 45381000 31.0361 7.23822 -31.1879 7.23822 -14.7421 38.9197 -31.1879 38.9197 15.2709 GPRESSAVG: 45381000 31.8525 5.98779 -29.7495 5.98217 -14.3232 37.4236 -32.2199 38.3188 15.6596 TIMING: 45381000 CPU: 62087.3, 0.00926092/step Wall: 62087.3, 0.00926092/step, 11.8823 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45381000 1886.4914 10589.5615 6876.8628 81.0912 -81123.1379 468.2165 0.0000 0.0000 24575.6920 -36645.2225 312.3111 -61220.9145 -36465.0957 311.3689 -291.5293 -264.5351 350960.7531 10.5216 11.0630 PRESSURE: 45381500 -299.386 132.375 374.513 132.375 -602.925 27.9499 374.513 27.9499 -362.739 GPRESSURE: 45381500 -189.167 173.618 336.444 91.5197 -758.501 -13.1808 431.981 190.742 -312.815 PRESSAVG: 45381500 -73.9924 -1.41658 -21.7129 -1.41658 39.6301 7.60294 -21.7129 7.60294 -9.17937 GPRESSAVG: 45381500 -72.9469 -2.71349 -22.4266 -1.87064 39.0063 6.91292 -20.9503 8.47678 -7.99892 TIMING: 45381500 CPU: 62092, 0.0093252/step Wall: 62092, 0.0093252/step, 11.9635 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45381500 1915.9665 10398.7806 6851.5194 85.2113 -81091.9018 480.9385 0.0000 0.0000 24670.6913 -36688.7942 313.5184 -61359.4855 -36523.1990 311.8296 -421.6832 -420.1613 351338.5106 -14.5139 -13.9798 LDB: ============= START OF LOAD BALANCING ============== 62096.3 LDB: ============== END OF LOAD BALANCING =============== 62096.3 LDB: =============== DONE WITH MIGRATION ================ 62096.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62096.7 LDB: Largest compute 1040 load 0.044261 is 13.5% of average load 0.328584 LDB: Average compute 0.011220 is 3.4% of average load 0.328584 LDB: TIME 62096.7 LOAD: AVG 0.328584 MAX 0.360096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62096.7 LOAD: AVG 0.328584 MAX 0.360096 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62096.7 LOAD: AVG 0.328584 MAX 0.346434 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62096.7 LDB: =============== DONE WITH MIGRATION ================ 62096.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45382000 -84.1353 29.1932 -214.072 29.1932 -87.2315 -268.475 -214.072 -268.475 -105.861 GPRESSURE: 45382000 -27.9643 71.4625 -235.316 -73.5191 -163.024 -243.872 -157.744 -262.389 -136.108 PRESSAVG: 45382000 -26.6262 -35.5564 51.447 -35.5564 -27.5162 -76.2224 51.447 -76.2224 -23.4693 GPRESSAVG: 45382000 -27.285 -36.7318 51.281 -37.1735 -27.7097 -75.5103 51.171 -76.5331 -25.0926 TIMING: 45382000 CPU: 62096.6, 0.00928811/step Wall: 62096.6, 0.00928811/step, 11.9146 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45382000 1910.9590 10365.2463 6843.1966 99.0407 -81043.1008 596.4566 0.0000 0.0000 24447.9808 -36780.2208 310.6881 -61228.2016 -36608.8244 311.8172 -92.4094 -109.0323 350355.7778 -25.8706 -26.6958 PRESSURE: 45382500 80.7502 -212.992 -371.716 -212.992 -98.3856 -407.719 -371.716 -407.719 193.802 GPRESSURE: 45382500 270.904 -257.693 -302.313 -390.017 -119.739 -353.886 -238.624 -292.1 63.7117 PRESSAVG: 45382500 -21.7029 -36.2462 39.2294 -36.2462 23.067 -14.7686 39.2294 -14.7686 -29.101 GPRESSAVG: 45382500 -20.0301 -38.3049 39.1622 -35.7262 22.1983 -15.1401 39.1951 -15.8983 -31.5997 TIMING: 45382500 CPU: 62101.2, 0.00925652/step Wall: 62101.2, 0.00925652/step, 11.8728 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45382500 1938.4971 10473.9958 6887.9894 89.9690 -81415.0560 737.7837 0.0000 0.0000 24625.5162 -36661.3048 312.9443 -61286.8209 -36474.2961 312.5007 58.7222 71.6254 350489.6551 -9.2456 -9.8105 PRESSURE: 45383000 185.708 26.558 141.058 26.558 -126.84 -89.2508 141.058 -89.2508 -46.1762 GPRESSURE: 45383000 131.314 144.548 204.113 -77.0218 -109 -103.831 69.0067 -219.422 63.3634 PRESSAVG: 45383000 -28.6419 -23.0234 20.6626 -23.0234 53.5025 -51.3227 20.6626 -51.3227 0.202516 GPRESSAVG: 45383000 -28.1752 -24.1698 22.2189 -22.0604 53.3313 -52.6036 20.0514 -50.3288 1.29883 TIMING: 45383000 CPU: 62105.9, 0.00933685/step Wall: 62105.9, 0.00933685/step, 11.9745 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45383000 1908.1778 10621.6897 6918.2725 96.7795 -81324.6880 517.2993 0.0000 0.0000 24709.3861 -36553.0831 314.0101 -61262.4692 -36377.1174 312.9551 4.2306 28.5591 350557.0189 8.3544 8.8183 LDB: ============= START OF LOAD BALANCING ============== 62111.2 LDB: ============== END OF LOAD BALANCING =============== 62111.2 LDB: =============== DONE WITH MIGRATION ================ 62111.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62111.5 LDB: Largest compute 1040 load 0.043695 is 13.3% of average load 0.329486 LDB: Average compute 0.011248 is 3.4% of average load 0.329486 LDB: TIME 62111.5 LOAD: AVG 0.329486 MAX 0.355627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62111.5 LOAD: AVG 0.329486 MAX 0.355627 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62111.5 LOAD: AVG 0.329486 MAX 0.34723 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62111.5 LDB: =============== DONE WITH MIGRATION ================ 62111.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45383500 124.172 -77.7752 -403.003 -77.7752 73.5181 -667.536 -403.003 -667.536 -215.963 GPRESSURE: 45383500 51.9722 0.0196204 -491.891 47.0152 127.374 -464.206 -324.246 -395.88 -122.174 PRESSAVG: 45383500 42.2581 -11.9976 17.0659 -11.9976 3.36906 -31.8265 17.0659 -31.8265 4.92075 GPRESSAVG: 45383500 40.9491 -12.0417 16.8614 -11.0154 2.93066 -30.9118 18.6187 -31.2114 6.988 TIMING: 45383500 CPU: 62110.6, 0.00931337/step Wall: 62110.6, 0.00931337/step, 11.9431 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45383500 1879.2621 10579.4769 6861.9585 84.8110 -81587.3274 723.0238 0.0000 0.0000 24508.9966 -36949.7985 311.4635 -61458.7951 -36774.4268 312.3936 -6.0912 19.0574 349559.9085 16.8493 16.9559 PRESSURE: 45384000 296.468 -141.517 59.2987 -141.517 689.083 -229.787 59.2987 -229.787 19.746 GPRESSURE: 45384000 168.175 -73.5629 63.9132 -208.225 714.407 -321.845 168.955 -281.793 140.179 PRESSAVG: 45384000 49.2797 -14.8016 -13.6891 -14.8016 0.519085 -73.279 -13.6891 -73.279 11.7819 GPRESSAVG: 45384000 50.3865 -12.8884 -14.5836 -14.4423 -1.90379 -73.3487 -15.5475 -73.098 9.79216 TIMING: 45384000 CPU: 62115.2, 0.00925403/step Wall: 62115.2, 0.00925403/step, 11.8657 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45384000 1924.8270 10517.1393 6832.2790 81.5788 -81603.4464 690.9154 0.0000 0.0000 24376.9574 -37179.7496 309.7855 -61556.7070 -37008.6544 310.1681 335.0988 340.9205 349420.7374 20.5269 19.4250 PRESSURE: 45384500 40.8564 160.28 391.467 160.28 475.855 -582.99 391.467 -582.99 266.225 GPRESSURE: 45384500 155.483 173.371 369.357 -29.3462 437.28 -540.601 520.656 -545.576 290.246 PRESSAVG: 45384500 10.2966 -19.8529 10.6649 -19.8529 -23.4664 30.212 10.6649 30.212 27.6943 GPRESSAVG: 45384500 9.09676 -22.7147 9.04828 -20.6596 -22.403 28.5185 11.4304 32.6971 27.6454 TIMING: 45384500 CPU: 62119.8, 0.00927575/step Wall: 62119.8, 0.00927575/step, 11.8923 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45384500 1812.7015 10374.6067 6865.0621 92.3489 -81469.9921 483.3509 0.0000 0.0000 24645.2164 -37196.7056 313.1946 -61841.9221 -37014.9050 309.4919 260.9786 294.3365 349650.4343 4.8415 4.7797 LDB: ============= START OF LOAD BALANCING ============== 62126 LDB: ============== END OF LOAD BALANCING =============== 62126 LDB: =============== DONE WITH MIGRATION ================ 62126 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62126.4 LDB: Largest compute 1040 load 0.046305 is 14.0% of average load 0.330045 LDB: Average compute 0.011282 is 3.4% of average load 0.330045 LDB: TIME 62126.4 LOAD: AVG 0.330045 MAX 0.357421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62126.4 LOAD: AVG 0.330045 MAX 0.357421 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62126.4 LOAD: AVG 0.330045 MAX 0.347742 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62126.4 LDB: =============== DONE WITH MIGRATION ================ 62126.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45385000 WRITING COORDINATES TO RESTART FILE AT STEP 45385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45385000 120.665 353.256 -211.313 353.256 24.5853 -237.777 -211.313 -237.777 -135.964 GPRESSURE: 45385000 111.429 392.307 -172.853 276.162 21.3637 -422.642 -250.061 -153.289 -50.2972 PRESSAVG: 45385000 78.3407 34.3393 31.3398 34.3393 -57.2347 -31.0304 31.3398 -31.0304 1.89757 GPRESSAVG: 45385000 80.4619 35.891 34 32.9735 -58.0553 -30.2204 32.5396 -31.8206 2.99798 TIMING: 45385000 CPU: 62124.5, 0.00930917/step Wall: 62124.5, 0.00930917/step, 11.9338 hours remaining, 3914.191406 MB of memory 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 1958.2786 10347.8037 6830.6714 83.0442 -81332.5210 524.7923 0.0000 0.0000 24436.2608 -37151.6700 310.5392 -61587.9308 -36974.6013 310.7013 3.0956 27.4987 349299.3405 7.6679 8.4682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45385000 PRESSURE: 45385500 110.761 151.694 -97.6518 151.694 714.328 -90.3978 -97.6518 -90.3978 257.727 GPRESSURE: 45385500 211.387 275.207 -16.7142 -24.361 618.124 -61.3278 27.8122 -42.373 260.728 PRESSAVG: 45385500 57.4471 42.5904 -12.6541 42.5904 -95.3674 -18.2602 -12.6541 -18.2602 29.8734 GPRESSAVG: 45385500 57.0548 43.6505 -14.5083 43.7049 -93.2349 -18.218 -12.0862 -17.4733 29.8395 TIMING: 45385500 CPU: 62129.1, 0.00921906/step Wall: 62129.1, 0.00921906/step, 11.817 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45385500 1830.7780 10539.6762 6830.8495 92.2011 -81468.7472 697.4786 0.0000 0.0000 24525.3329 -36952.4309 311.6711 -61477.7638 -36770.0038 310.2264 360.9388 363.4133 350686.7932 -2.6823 -2.1135 PRESSURE: 45386000 476.23 -4.04523 -2.56035 -4.04523 4.58803 -342.345 -2.56035 -342.345 329.411 GPRESSURE: 45386000 431.785 -86.1206 -11.7377 109.744 64.3475 -381.487 -44.8607 -444.159 360.516 PRESSAVG: 45386000 -6.58653 -35.8546 74.9864 -35.8546 -38.7988 -43.5259 74.9864 -43.5259 13.7597 GPRESSAVG: 45386000 -7.10993 -35.0301 75.5938 -33.2967 -38.5467 -44.0009 73.6335 -43.6968 12.9554 TIMING: 45386000 CPU: 62133.7, 0.00927947/step Wall: 62133.7, 0.00927948/step, 11.8932 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45386000 1942.1360 10506.1957 6870.4632 95.4919 -81631.8825 783.5906 0.0000 0.0000 24482.8856 -36951.1194 311.1317 -61434.0050 -36774.9738 311.2348 270.0761 285.5493 349482.7411 -10.5419 -10.9004 PRESSURE: 45386500 -28.7773 62.0821 -347.379 62.0821 185.931 281.182 -347.379 281.182 466.293 GPRESSURE: 45386500 116.759 87.9471 -372.344 136.469 83.1609 297.479 -501.877 155.863 486.546 PRESSAVG: 45386500 52.8772 -61.447 -39.5668 -61.447 -48.1627 -26.5834 -39.5668 -26.5834 16.2639 GPRESSAVG: 45386500 52.4375 -61.3276 -38.7705 -64.7013 -48.1477 -25.9785 -37.2036 -27.7291 14.1017 TIMING: 45386500 CPU: 62138.4, 0.00929805/step Wall: 62138.4, 0.00929805/step, 11.9157 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45386500 2002.7882 10441.7169 6865.2705 96.0731 -81654.9443 662.2690 0.0000 0.0000 24235.1893 -37351.6372 307.9839 -61586.8265 -37185.3830 310.4855 207.8156 228.8218 348028.6880 6.9928 6.1305 LDB: ============= START OF LOAD BALANCING ============== 62140.9 LDB: ============== END OF LOAD BALANCING =============== 62140.9 LDB: =============== DONE WITH MIGRATION ================ 62140.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62141.2 LDB: Largest compute 1040 load 0.045455 is 13.8% of average load 0.330242 LDB: Average compute 0.011268 is 3.4% of average load 0.330242 LDB: TIME 62141.2 LOAD: AVG 0.330242 MAX 0.353685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62141.2 LOAD: AVG 0.330242 MAX 0.353685 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62141.2 LOAD: AVG 0.330242 MAX 0.347949 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62141.2 LDB: =============== DONE WITH MIGRATION ================ 62141.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45387000 -660.967 16.4569 154.061 16.4569 -8.08972 27.9046 154.061 27.9046 113.003 GPRESSURE: 45387000 -508.267 3.96732 38.2925 -126.026 -89.9732 -75.4201 206.751 180.534 161.354 PRESSAVG: 45387000 12.6236 -6.15102 24.111 -6.15102 -43.1054 -19.2726 24.111 -19.2726 18.9621 GPRESSAVG: 45387000 12.1261 -8.3492 25.1921 -5.72847 -43.7277 -21.2344 23.4884 -19.7229 20.7432 TIMING: 45387000 CPU: 62143, 0.00928639/step Wall: 62143, 0.00928639/step, 11.8995 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45387000 1875.4270 10322.0287 6897.3042 92.1186 -81619.9490 764.0594 0.0000 0.0000 24187.1107 -37481.9005 307.3729 -61669.0112 -37301.1237 308.8132 -185.3513 -145.6289 348814.6140 -3.8399 -3.6195 PRESSURE: 45387500 123.36 -258.635 56.2721 -258.635 -136.445 180.173 56.2721 180.173 -284.997 GPRESSURE: 45387500 228.332 -188.901 -48.5357 -215.356 -1.22376 -62.5278 459.644 189.585 -389.417 PRESSAVG: 45387500 14.5662 14.2404 19.8674 14.2404 -11.2403 -32.0861 19.8674 -32.0861 1.252 GPRESSAVG: 45387500 14.8092 12.5413 19.2436 15.5969 -11.4577 -32.4788 18.6197 -32.5114 0.608442 TIMING: 45387500 CPU: 62147.6, 0.00923766/step Wall: 62147.6, 0.00923766/step, 11.8358 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45387500 1906.7803 10559.6668 6870.4911 92.4121 -81683.5996 730.7503 0.0000 0.0000 24319.8370 -37203.6620 309.0597 -61523.4990 -37028.5302 308.7959 -99.3606 -54.1029 349000.4893 1.5260 1.3200 PRESSURE: 45388000 -157.54 -138.039 139.067 -138.039 -235.313 294.211 139.067 294.211 -250.423 GPRESSURE: 45388000 -154.362 -104.681 173.342 -355.988 -60.3908 312.865 187.369 342.633 -400.778 PRESSAVG: 45388000 -50.8782 -2.56406 26.2658 -2.56406 0.109611 18.2791 26.2658 18.2791 -13.5887 GPRESSAVG: 45388000 -48.4348 -0.0743135 27.6434 -4.41649 0.63596 17.0023 26.528 17.5348 -15.2395 TIMING: 45388000 CPU: 62152.3, 0.00931511/step Wall: 62152.3, 0.00931511/step, 11.9337 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45388000 1985.6813 10541.1807 6855.4176 88.2311 -81095.9886 437.2006 0.0000 0.0000 24460.4631 -36727.8142 310.8467 -61188.2772 -36557.8028 311.0266 -214.4252 -205.1771 350304.3716 -21.4524 -21.0128 LDB: ============= START OF LOAD BALANCING ============== 62155.7 LDB: ============== END OF LOAD BALANCING =============== 62155.7 LDB: =============== DONE WITH MIGRATION ================ 62155.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62156.1 LDB: Largest compute 1040 load 0.045513 is 13.8% of average load 0.330036 LDB: Average compute 0.011246 is 3.4% of average load 0.330036 LDB: TIME 62156.1 LOAD: AVG 0.330036 MAX 0.359246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62156.1 LOAD: AVG 0.330036 MAX 0.359246 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62156.1 LOAD: AVG 0.330036 MAX 0.347854 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62156.1 LDB: =============== DONE WITH MIGRATION ================ 62156.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45388500 46.6291 -38.6297 -96.6413 -38.6297 477.867 -5.07964 -96.6413 -5.07964 -338.079 GPRESSURE: 45388500 94.1926 -3.01546 -173.371 -191.401 517.825 -77.761 -145.117 -129.572 -424.015 PRESSAVG: 45388500 14.3314 -66.593 7.35811 -66.593 -3.11025 39.7864 7.35811 39.7864 5.34037 GPRESSAVG: 45388500 14.7023 -68.1574 7.44489 -66.0218 -4.68426 39.9821 4.14984 38.2929 5.71846 TIMING: 45388500 CPU: 62156.9, 0.00927801/step Wall: 62156.9, 0.00927801/step, 11.8849 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45388500 1957.1218 10398.0355 6899.9315 94.7455 -81189.4291 521.2937 0.0000 0.0000 24646.5867 -36671.7144 313.2120 -61318.3010 -36498.9465 312.4434 62.1389 62.6675 350245.2561 5.5205 5.2455 PRESSURE: 45389000 643.959 186.702 -216.426 186.702 495.895 266.521 -216.426 266.521 481.699 GPRESSURE: 45389000 818.838 70.6316 -235.628 279.856 444.049 244.378 -119.918 156.625 438.686 PRESSAVG: 45389000 -31.7849 -26.5631 11.0296 -26.5631 10.2507 9.72663 11.0296 9.72663 -17.5913 GPRESSAVG: 45389000 -30.984 -26.5592 8.66345 -26.7287 12.9546 10.9378 10.9071 11.761 -17.6837 TIMING: 45389000 CPU: 62161.6, 0.00926667/step Wall: 62161.6, 0.00926667/step, 11.8691 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45389000 1840.9471 10430.6795 6834.6756 95.0654 -81138.8920 545.9691 0.0000 0.0000 24655.9939 -36735.5614 313.3316 -61391.5553 -36551.1674 312.1386 540.5176 567.1912 350410.2983 -13.0418 -11.9044 PRESSURE: 45389500 138.2 -146.414 184.416 -146.414 430.335 427.973 184.416 427.973 572.693 GPRESSURE: 45389500 244.312 -291.192 175.206 -173.477 452.801 361.768 332.547 308.747 542.327 PRESSAVG: 45389500 -56.225 6.99392 60.9947 6.99392 77.9055 22.4337 60.9947 22.4337 12.7299 GPRESSAVG: 45389500 -56.3536 6.62878 61.0414 6.20534 77.7736 21.7362 61.7964 23.417 13.2717 TIMING: 45389500 CPU: 62166.2, 0.00920256/step Wall: 62166.2, 0.00920256/step, 11.7857 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45389500 1877.7242 10341.4490 6824.1272 91.3854 -81471.5482 755.9829 0.0000 0.0000 24607.1924 -36973.6870 312.7114 -61580.8794 -36792.6316 311.6505 380.4092 413.1468 349937.6363 11.4701 11.5639 LDB: ============= START OF LOAD BALANCING ============== 62170.5 LDB: ============== END OF LOAD BALANCING =============== 62170.5 LDB: =============== DONE WITH MIGRATION ================ 62170.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62170.8 LDB: Largest compute 1040 load 0.047504 is 14.5% of average load 0.328092 LDB: Average compute 0.011236 is 3.4% of average load 0.328092 LDB: TIME 62170.8 LOAD: AVG 0.328092 MAX 0.353813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62170.8 LOAD: AVG 0.328092 MAX 0.353813 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62170.8 LOAD: AVG 0.328092 MAX 0.345688 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62170.9 LDB: =============== DONE WITH MIGRATION ================ 62170.9 Info: useSync: 1 useProxySync: 0 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 -291.005 333.587 80.9924 333.587 369.621 -425.776 80.9924 -425.776 -27.5353 GPRESSURE: 45390000 -153.278 118.074 131.61 195.279 276.64 -293.603 140.848 -350.591 -2.19905 PRESSAVG: 45390000 -28.8235 -19.9491 40.2404 -19.9491 10.6421 27.4222 40.2404 27.4222 7.52824 GPRESSAVG: 45390000 -30.8401 -23.693 41.1959 -20.6981 10.8709 26.7785 41.4121 28.7506 7.09527 TIMING: 45390000 CPU: 62170.8, 0.00927294/step Wall: 62170.8, 0.00927294/step, 11.8745 hours remaining, 3914.191406 MB of memory 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 1877.8506 10470.2845 6826.8552 93.8019 -81244.7051 509.0197 0.0000 0.0000 24591.7459 -36875.1473 312.5151 -61466.8932 -36689.6180 312.4037 17.0270 40.3878 351072.3121 -3.5511 -4.2913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45390000 PRESSURE: 45390500 309.744 -184.723 350.299 -184.723 207.932 120.522 350.299 120.522 105.156 GPRESSURE: 45390500 402.996 -144.936 195.395 -158.883 191.252 125.047 253.267 -4.52443 107.858 PRESSAVG: 45390500 -68.7398 -17.0934 42.8095 -17.0934 -1.7416 20.5003 42.8095 20.5003 -18.604 GPRESSAVG: 45390500 -66.6232 -17.6715 41.7175 -18.3015 -2.0522 21.5191 41.3512 17.5547 -19.0336 TIMING: 45390500 CPU: 62175.4, 0.00924091/step Wall: 62175.4, 0.00924091/step, 11.8322 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45390500 1895.6945 10426.3972 6921.1575 92.9604 -81696.0893 906.7555 0.0000 0.0000 24392.9798 -37060.1444 309.9892 -61453.1242 -36887.8731 312.0789 207.6106 234.0352 349238.1065 -29.6951 -29.2363 PRESSURE: 45391000 -209.012 -206.048 -120.899 -206.048 -172.168 412.337 -120.899 412.337 -561.141 GPRESSURE: 45391000 -117.686 -229.48 -95.0974 -228.938 -242.064 271.191 -108.837 324.914 -479.871 PRESSAVG: 45391000 20.7519 -73.2429 6.75019 -73.2429 12.7299 32.0493 6.75019 32.0493 14.7677 GPRESSAVG: 45391000 20.3128 -73.7847 8.02162 -71.789 12.169 32.2833 6.5604 31.8015 15.8338 TIMING: 45391000 CPU: 62180.1, 0.00927627/step Wall: 62180.1, 0.00927627/step, 11.8762 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45391000 1901.8704 10473.4393 6819.0846 88.8704 -81577.7710 588.2157 0.0000 0.0000 24501.4707 -37204.8200 311.3679 -61706.2907 -37025.5181 310.8144 -314.1070 -279.8736 349624.6333 16.0831 16.1052 LDB: ============= START OF LOAD BALANCING ============== 62185.3 LDB: ============== END OF LOAD BALANCING =============== 62185.3 LDB: =============== DONE WITH MIGRATION ================ 62185.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62185.7 LDB: Largest compute 1184 load 0.044314 is 13.5% of average load 0.329364 LDB: Average compute 0.011233 is 3.4% of average load 0.329364 LDB: TIME 62185.7 LOAD: AVG 0.329364 MAX 0.358591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62185.7 LOAD: AVG 0.329364 MAX 0.358591 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62185.7 LOAD: AVG 0.329364 MAX 0.346773 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62185.7 LDB: =============== DONE WITH MIGRATION ================ 62185.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45391500 -57.16 379.122 6.33323 379.122 -343.561 148.245 6.33323 148.245 156.476 GPRESSURE: 45391500 -24.3885 281.45 232.3 404.751 -370.893 165.217 20.2421 22.646 157.783 PRESSAVG: 45391500 -18.0862 5.47601 20.1555 5.47601 45.7755 58.0705 20.1555 58.0705 -23.584 GPRESSAVG: 45391500 -19.4514 6.74467 17.9519 6.69948 46.0713 55.3945 21.4381 59.2867 -24.2709 TIMING: 45391500 CPU: 62184.7, 0.00929403/step Wall: 62184.7, 0.00929403/step, 11.8977 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45391500 1880.8214 10562.0223 6853.8732 92.9088 -81467.5467 520.4941 0.0000 0.0000 24509.6971 -37047.7300 311.4724 -61557.4270 -36878.5170 311.0484 -81.4150 -79.1661 350496.1320 1.3685 0.7830 PRESSURE: 45392000 -207.365 110.012 -109.842 110.012 -224.086 66.4749 -109.842 66.4749 -546.353 GPRESSURE: 45392000 -291.685 166.793 -57.3719 -26.014 -156.765 84.4663 -28.302 70.5012 -474.596 PRESSAVG: 45392000 9.16835 43.0924 -21.4226 43.0924 4.74621 71.7224 -21.4226 71.7224 -19.147 GPRESSAVG: 45392000 9.38205 44.0989 -20.8148 41.5774 5.76377 71.9537 -22.5186 69.8217 -19.7611 TIMING: 45392000 CPU: 62189.4, 0.00927415/step Wall: 62189.4, 0.00927415/step, 11.8709 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45392000 1951.5964 10393.3791 6856.6800 97.5871 -81153.8869 477.2402 0.0000 0.0000 24472.4797 -36904.9245 310.9995 -61377.4041 -36723.4374 310.9536 -325.9346 -307.6819 351285.6602 -1.7442 -1.5384 PRESSURE: 45392500 -104.935 -266.26 -263.33 -266.26 -384.284 -318.654 -263.33 -318.654 -138.841 GPRESSURE: 45392500 -106.321 -182.209 -260.872 -244.074 -371.851 -221.655 -211.855 -55.9961 -169.591 PRESSAVG: 45392500 5.96285 11.8681 7.25877 11.8681 3.83716 -7.71758 7.25877 -7.71758 2.6074 GPRESSAVG: 45392500 6.4066 11.6055 7.98203 12.6772 4.68355 -7.8437 6.93393 -5.44706 1.96338 TIMING: 45392500 CPU: 62194, 0.00923001/step Wall: 62194, 0.00923001/step, 11.8131 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45392500 1915.1466 10536.7522 6860.1661 98.5479 -81593.6249 692.7303 0.0000 0.0000 24347.0896 -37143.1922 309.4060 -61490.2818 -36978.5866 310.8399 -209.3532 -215.9213 349748.8003 4.1358 4.3512 LDB: ============= START OF LOAD BALANCING ============== 62200.1 LDB: ============== END OF LOAD BALANCING =============== 62200.1 LDB: =============== DONE WITH MIGRATION ================ 62200.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62200.5 LDB: Largest compute 454 load 0.041738 is 12.7% of average load 0.329801 LDB: Average compute 0.011251 is 3.4% of average load 0.329801 LDB: TIME 62200.5 LOAD: AVG 0.329801 MAX 0.360457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62200.5 LOAD: AVG 0.329801 MAX 0.360457 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62200.5 LOAD: AVG 0.329801 MAX 0.347473 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62200.5 LDB: =============== DONE WITH MIGRATION ================ 62200.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45393000 -126.208 26.4681 188.023 26.4681 -34.7629 194.884 188.023 194.884 -541.964 GPRESSURE: 45393000 -192.361 68.7672 263.817 -59.2445 -56.285 245.483 257.72 102.791 -397.332 PRESSAVG: 45393000 60.045 -61.3786 -3.22807 -61.3786 40.5796 69.3648 -3.22807 69.3648 -10.0127 GPRESSAVG: 45393000 58.4414 -59.8985 -2.08035 -61.3304 39.5763 68.1556 -5.68239 70.88 -7.6969 TIMING: 45393000 CPU: 62198.6, 0.00929397/step Wall: 62198.6, 0.00929398/step, 11.8937 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45393000 1921.3377 10370.3835 6786.1233 93.7323 -81474.7612 513.8725 0.0000 0.0000 24283.2730 -37506.0389 308.5950 -61789.3119 -37331.4039 309.4435 -234.3116 -215.3260 349204.0279 30.2040 30.1069 PRESSURE: 45393500 70.656 -327.647 234.988 -327.647 -170.673 -14.1645 234.988 -14.1645 319.567 GPRESSURE: 45393500 139.717 -178.81 136.022 -221.817 -243.478 -122.281 190.145 -112.795 348.499 PRESSAVG: 45393500 -19.0318 2.70833 5.8758 2.70833 21.316 87.6648 5.8758 87.6648 -23.2721 GPRESSAVG: 45393500 -15.7357 4.39254 7.04442 1.72248 21.1477 87.6085 4.34903 88.1045 -22.0499 TIMING: 45393500 CPU: 62203.3, 0.00929195/step Wall: 62203.3, 0.00929195/step, 11.8898 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45393500 1892.9173 10427.6417 6762.6603 87.8522 -81655.4250 621.3510 0.0000 0.0000 24463.5882 -37399.4145 310.8865 -61863.0026 -37212.4422 308.3261 73.1834 81.5791 350503.6463 -6.9960 -5.5460 PRESSURE: 45394000 -103.507 -143.358 296.16 -143.358 40.1109 -103.547 296.16 -103.547 -235.329 GPRESSURE: 45394000 -1.92604 45.387 102.842 -181.849 -108.978 -4.08928 199.291 -94.019 -174.155 PRESSAVG: 45394000 10.541 1.55725 10.0631 1.55725 18.1314 25.3925 10.0631 25.3925 -13.3219 GPRESSAVG: 45394000 8.43127 -0.0511232 10.446 2.65952 16.9665 25.6367 11.857 23.0278 -12.9489 TIMING: 45394000 CPU: 62207.9, 0.00928065/step Wall: 62207.9, 0.00928065/step, 11.8741 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45394000 1877.2166 10469.3016 6829.8903 91.2424 -81373.1873 564.1122 0.0000 0.0000 24355.1043 -37186.3199 309.5078 -61541.4242 -36997.4560 309.5871 -99.5748 -95.0198 350216.8341 5.1169 4.1496 PRESSURE: 45394500 -224.866 -104.213 440.308 -104.213 -15.8839 212.278 440.308 212.278 -362.482 GPRESSURE: 45394500 -121.647 -128.434 407.295 46.0225 -17.0492 73.2431 465.547 243.307 -390.44 PRESSAVG: 45394500 -83.6105 -42.9547 84.9324 -42.9547 11.9506 56.1723 84.9324 56.1723 -10.2991 GPRESSAVG: 45394500 -84.7047 -43.9282 84.1423 -43.0726 13.3266 54.6768 84.457 58.9917 -10.9583 TIMING: 45394500 CPU: 62212.6, 0.00933985/step Wall: 62212.6, 0.00933985/step, 11.9485 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45394500 1885.0748 10445.8497 6795.0428 90.6172 -81493.9633 713.5093 0.0000 0.0000 24209.0102 -37354.8594 307.6513 -61563.8695 -37176.9536 309.6871 -201.0770 -176.3788 351010.3106 -27.3196 -27.4455 LDB: ============= START OF LOAD BALANCING ============== 62215 LDB: ============== END OF LOAD BALANCING =============== 62215 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62215 LDB: ============= START OF LOAD BALANCING ============== 62215.4 LDB: Largest compute 1040 load 0.044571 is 13.6% of average load 0.328803 LDB: Average compute 0.011203 is 3.4% of average load 0.328803 LDB: TIME 62215.4 LOAD: AVG 0.328803 MAX 0.356398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62215.4 LOAD: AVG 0.328803 MAX 0.356398 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62215.4 LOAD: AVG 0.328803 MAX 0.346569 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62215.4 LDB: =============== DONE WITH MIGRATION ================ 62215.4 Info: useSync: 1 useProxySync: 0 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 299.757 -70.8184 -334.614 -70.8184 -27.4856 -51.136 -334.614 -51.136 -382.914 GPRESSURE: 45395000 231.029 -121.349 -247.748 -48.3172 30.0348 -108.97 -307.818 16.2011 -309.059 PRESSAVG: 45395000 -14.5317 23.6365 39.8032 23.6365 23.8594 11.4166 39.8032 11.4166 -5.90307 GPRESSAVG: 45395000 -13.5697 24.0107 38.8732 22.1 22.7772 13.1338 39.6551 8.75969 -5.99741 TIMING: 45395000 CPU: 62217.3, 0.00934758/step Wall: 62217.3, 0.00934758/step, 11.9571 hours remaining, 3914.191406 MB of memory 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 1901.1318 10480.2218 6834.8915 87.9647 -81436.7770 718.1337 0.0000 0.0000 24248.6448 -37165.7887 308.1549 -61414.4335 -36984.2732 309.3391 -36.8809 -15.9983 351990.2353 1.1415 1.0700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45395000 PRESSURE: 45395500 487.743 145.888 364.5 145.888 288.114 50.1041 364.5 50.1041 -401.764 GPRESSURE: 45395500 408.451 115.767 487.424 314.349 182.045 -122.695 220.866 219.965 -168.572 PRESSAVG: 45395500 8.2276 16.7512 29.5057 16.7512 -13.4067 -4.49744 29.5057 -4.49744 -8.15362 GPRESSAVG: 45395500 6.84898 15.8312 28.8673 18.3132 -11.999 -6.41141 30.836 -4.20866 -7.82355 TIMING: 45395500 CPU: 62221.9, 0.00923238/step Wall: 62221.9, 0.00923238/step, 11.8085 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45395500 1898.1880 10351.9148 6888.0960 89.5996 -81476.7157 631.3607 0.0000 0.0000 24465.0694 -37152.4873 310.9053 -61617.5566 -36967.9167 310.1317 124.6976 140.6412 351225.5763 -4.4442 -4.3245 PRESSURE: 45396000 -508.843 -55.8697 -101.076 -55.8697 80.3235 2.55583 -101.076 2.55583 -181.85 GPRESSURE: 45396000 -449.796 -55.5846 -33.7201 41.837 53.2775 -164.502 -78.1138 -14.6138 -118.233 PRESSAVG: 45396000 26.5271 -13.8753 33.205 -13.8753 2.60355 -1.45137 33.205 -1.45137 -8.17771 GPRESSAVG: 45396000 27.6518 -15.6163 34.7399 -13.5593 3.20389 -2.33545 33.4973 -0.654153 -7.99709 TIMING: 45396000 CPU: 62226.5, 0.00923728/step Wall: 62226.5, 0.00923728/step, 11.8135 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45396000 1943.4591 10388.8002 6888.2227 96.1352 -81525.8726 637.5683 0.0000 0.0000 24360.8612 -37210.8258 309.5810 -61571.6870 -37037.3241 309.8339 -203.4564 -171.5840 350752.9178 6.9843 7.6195 LDB: ============= START OF LOAD BALANCING ============== 62229.9 LDB: ============== END OF LOAD BALANCING =============== 62229.9 LDB: =============== DONE WITH MIGRATION ================ 62229.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62230.2 LDB: Largest compute 1084 load 0.044187 is 13.5% of average load 0.328095 LDB: Average compute 0.011209 is 3.4% of average load 0.328095 LDB: TIME 62230.2 LOAD: AVG 0.328095 MAX 0.354937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62230.3 LOAD: AVG 0.328095 MAX 0.354937 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62230.3 LOAD: AVG 0.328095 MAX 0.3458 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62230.3 LDB: =============== DONE WITH MIGRATION ================ 62230.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45396500 -155.617 -21.9147 -245.601 -21.9147 211.367 12.2335 -245.601 12.2335 -149.813 GPRESSURE: 45396500 -41.5846 176.764 -151.126 -68.5948 217.826 81.828 -184.377 -91.3733 -137.531 PRESSAVG: 45396500 -83.7261 -9.63506 30.6275 -9.63506 58.2692 40.451 30.6275 40.451 22.8827 GPRESSAVG: 45396500 -84.0402 -7.85108 30.9391 -11.2343 59.8702 37.8906 32.0878 41.0252 23.4524 TIMING: 45396500 CPU: 62231.1, 0.00925998/step Wall: 62231.1, 0.00925998/step, 11.8412 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45396500 1900.3026 10302.4562 6915.4496 76.2748 -81574.2413 795.3443 0.0000 0.0000 24725.2861 -36859.1275 314.2122 -61584.4137 -36679.7366 310.8130 -31.3540 12.9034 350076.0002 -0.8581 -0.2392 PRESSURE: 45397000 -189.156 3.40738 26.2846 3.40738 -626.197 104.77 26.2846 104.77 -145.718 GPRESSURE: 45397000 -170.081 -62.9898 47.5844 52.1456 -747.401 81.0616 -158.89 -30.4251 29.9523 PRESSAVG: 45397000 -28.7207 -33.7715 39.3531 -33.7715 49.2468 -26.229 39.3531 -26.229 -5.39099 GPRESSAVG: 45397000 -28.6254 -35.0606 39.9735 -31.6202 48.0976 -24.1858 39.4646 -25.2793 -3.70953 TIMING: 45397000 CPU: 62235.7, 0.00923853/step Wall: 62235.7, 0.00923853/step, 11.8125 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45397000 1920.8992 10348.8980 6857.3568 84.1774 -80977.5614 320.6629 0.0000 0.0000 24414.5674 -37030.9997 310.2635 -61445.5671 -36864.5856 311.0293 -320.3569 -295.8435 350582.7445 5.0450 5.2542 PRESSURE: 45397500 415.964 424.434 197.766 424.434 474.614 -196.7 197.766 -196.7 258.843 GPRESSURE: 45397500 345.091 211.332 146.436 268.737 501.798 -147.838 243.835 -109.817 353.966 PRESSAVG: 45397500 -36.2419 -23.8765 23.7624 -23.8765 52.0917 -3.53068 23.7624 -3.53068 28.4243 GPRESSAVG: 45397500 -35.6994 -24.891 23.6939 -25.0134 52.1188 -4.94094 22.3597 -2.18405 27.3385 TIMING: 45397500 CPU: 62240.4, 0.00934429/step Wall: 62240.4, 0.00934429/step, 11.9464 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45397500 1867.0013 10347.5908 6852.4924 108.7657 -81518.9711 633.4863 0.0000 0.0000 24367.8886 -37341.7459 309.6703 -61709.6346 -37159.5752 310.7474 383.1404 400.2851 348056.8060 14.7580 14.5860 LDB: ============= START OF LOAD BALANCING ============== 62244.7 LDB: ============== END OF LOAD BALANCING =============== 62244.7 LDB: =============== DONE WITH MIGRATION ================ 62244.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62245.1 LDB: Largest compute 1040 load 0.045498 is 13.8% of average load 0.329712 LDB: Average compute 0.011252 is 3.4% of average load 0.329712 LDB: TIME 62245.1 LOAD: AVG 0.329712 MAX 0.354336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62245.1 LOAD: AVG 0.329712 MAX 0.354336 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62245.1 LOAD: AVG 0.329712 MAX 0.347602 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62245.1 LDB: =============== DONE WITH MIGRATION ================ 62245.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45398000 147.923 62.4011 207.649 62.4011 376.519 378.822 207.649 378.822 -39.6699 GPRESSURE: 45398000 193.287 -80.6968 217.042 125.912 454.246 208.509 243.88 358.392 -80.3219 PRESSAVG: 45398000 -52.5258 -12.2243 84.1636 -12.2243 26.5933 -4.30343 84.1636 -4.30343 36.0295 GPRESSAVG: 45398000 -51.5324 -12.8307 84.4026 -13.109 26.0011 -5.22637 86.2818 -4.82521 36.9547 TIMING: 45398000 CPU: 62245.1, 0.00932894/step Wall: 62245.1, 0.00932894/step, 11.9255 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45398000 1906.4560 10349.7111 6861.9181 80.3645 -81709.2964 698.7615 0.0000 0.0000 24466.2214 -37345.8638 310.9199 -61812.0852 -37170.6581 310.5284 161.5907 189.0704 349612.2719 3.3657 3.8078 PRESSURE: 45398500 68.8986 -58.4056 -31.9797 -58.4056 -246.27 147.584 -31.9797 147.584 -35.0532 GPRESSURE: 45398500 20.5085 45.6251 94.6209 -187.561 -117.921 271.243 58.2841 150.295 -19.4245 PRESSAVG: 45398500 -8.55574 31.0287 28.5501 31.0287 -19.5867 -13.2264 28.5501 -13.2264 -7.73809 GPRESSAVG: 45398500 -8.37037 29.682 29.0854 31.619 -21.2012 -14.7236 28.2656 -13.2869 -8.30037 TIMING: 45398500 CPU: 62249.7, 0.00926085/step Wall: 62249.7, 0.00926085/step, 11.8372 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45398500 1938.3662 10406.0132 6859.0904 94.2382 -81421.6775 657.4300 0.0000 0.0000 24355.9584 -37110.5813 309.5187 -61466.5396 -36930.1130 309.8578 -70.8080 -38.9455 350823.0458 -11.9602 -12.6240 PRESSURE: 45399000 -23.4456 -254.795 -336.178 -254.795 445.982 -115.901 -336.178 -115.901 -101.233 GPRESSURE: 45399000 59.6048 -262.551 -243.595 -256.098 264.417 -135.948 -248.666 -93.2522 42.0354 PRESSAVG: 45399000 -80.8847 32.1392 20.4043 32.1392 5.94521 -38.1003 20.4043 -38.1003 40.1058 GPRESSAVG: 45399000 -81.7895 33.2815 18.9343 32.0926 3.97684 -37.1433 20.2152 -37.0466 38.7121 TIMING: 45399000 CPU: 62254.4, 0.00930705/step Wall: 62254.4, 0.00930705/step, 11.8949 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45399000 1901.1688 10449.5159 6853.8850 106.5903 -81365.1597 643.5262 0.0000 0.0000 24385.7937 -37024.6799 309.8978 -61410.4736 -36842.9254 309.4073 107.1012 122.0192 349869.7101 -11.6113 -13.0335 LDB: ============= START OF LOAD BALANCING ============== 62259.6 LDB: ============== END OF LOAD BALANCING =============== 62259.6 LDB: =============== DONE WITH MIGRATION ================ 62259.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62260 LDB: Largest compute 1040 load 0.044134 is 13.4% of average load 0.328496 LDB: Average compute 0.011203 is 3.4% of average load 0.328496 LDB: TIME 62260 LOAD: AVG 0.328496 MAX 0.358064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62260 LOAD: AVG 0.328496 MAX 0.358064 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62260 LOAD: AVG 0.328496 MAX 0.345452 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62260 LDB: =============== DONE WITH MIGRATION ================ 62260 Info: useSync: 1 useProxySync: 0 PRESSURE: 45399500 -563.391 -106.234 125.922 -106.234 -886.73 159.965 125.922 159.965 -237.825 GPRESSURE: 45399500 -457.65 -164.227 66.478 -202.968 -934.884 218.139 122.04 92.1387 -202.323 PRESSAVG: 45399500 36.8976 -22.7981 -1.46667 -22.7981 -40.9216 -9.32279 -1.46667 -9.32279 4.89351 GPRESSAVG: 45399500 36.0707 -22.6059 -0.622511 -24.4065 -39.2511 -9.28007 -0.873743 -10.305 5.17271 TIMING: 45399500 CPU: 62259, 0.00934195/step Wall: 62259, 0.00934195/step, 11.9382 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45399500 1932.6095 10325.9318 6851.9244 87.9783 -81518.4003 628.8999 0.0000 0.0000 24463.3229 -37227.7334 310.8831 -61691.0563 -37042.1929 310.8302 -562.6487 -531.6190 350918.1888 0.2898 0.6641 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 -9.66428 -40.651 -79.4556 -40.651 -341.71 -189.845 -79.4556 -189.845 291.793 GPRESSURE: 45400000 85.9074 -126.982 -226.212 76.1503 -256.439 -222.441 -57.6202 -305.883 191.084 PRESSAVG: 45400000 -0.92607 36.1819 -30.0291 36.1819 21.8987 51.0412 -30.0291 51.0412 -18.525 GPRESSAVG: 45400000 0.314463 36.3047 -28.8914 36.2173 21.896 51.1262 -28.9572 49.7995 -16.8892 TIMING: 45400000 CPU: 62263.7, 0.00941866/step Wall: 62263.7, 0.00941866/step, 12.035 hours remaining, 3914.191406 MB of memory 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 1863.7265 10459.7983 6855.6436 80.3284 -81596.8908 768.0610 0.0000 0.0000 24484.4935 -37084.8395 311.1521 -61569.3331 -36910.7336 309.5834 -19.8604 6.8507 349418.6010 0.8159 1.7738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45400000 PRESSURE: 45400500 -342.15 -84.7143 -382.059 -84.7143 234.504 56.8219 -382.059 56.8219 476.962 GPRESSURE: 45400500 -190.307 -69.529 -374.325 4.55714 328.523 62.8703 -207.559 113.654 333.039 PRESSAVG: 45400500 -4.02412 -60.9583 -9.40532 -60.9583 5.72057 -28.3803 -9.40532 -28.3803 32.2323 GPRESSAVG: 45400500 -4.94497 -60.2073 -7.97762 -60.1288 6.11782 -25.5564 -13.6217 -26.282 32.8354 TIMING: 45400500 CPU: 62268.4, 0.00929872/step Wall: 62268.4, 0.00929872/step, 11.8804 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45400500 1891.7822 10407.3696 6863.3120 96.0777 -81301.9262 471.6639 0.0000 0.0000 24319.0328 -37252.6881 309.0494 -61571.7209 -37075.6188 309.7656 123.1052 157.0853 349878.1984 11.3096 11.3361 LDB: ============= START OF LOAD BALANCING ============== 62274.6 LDB: ============== END OF LOAD BALANCING =============== 62274.6 LDB: =============== DONE WITH MIGRATION ================ 62274.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62274.9 LDB: Largest compute 1084 load 0.042664 is 13.0% of average load 0.327795 LDB: Average compute 0.011233 is 3.4% of average load 0.327795 LDB: TIME 62274.9 LOAD: AVG 0.327795 MAX 0.356203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62274.9 LOAD: AVG 0.327795 MAX 0.356203 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62274.9 LOAD: AVG 0.327795 MAX 0.345424 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62275 LDB: =============== DONE WITH MIGRATION ================ 62275 Info: useSync: 1 useProxySync: 0 PRESSURE: 45401000 535.723 -3.95433 -124.66 -3.95433 542.833 317.509 -124.66 317.509 248.578 GPRESSURE: 45401000 615.664 33.8567 -123.034 103.929 466.233 149.133 -245.096 297.418 307.874 PRESSAVG: 45401000 4.39517 -13.9083 -6.85504 -13.9083 -7.01146 -2.57912 -6.85504 -2.57912 -14.7461 GPRESSAVG: 45401000 3.53705 -14.7744 -6.06536 -15.5673 -6.03681 -3.05299 -6.47001 -2.14092 -15.2711 TIMING: 45401000 CPU: 62273.1, 0.00933164/step Wall: 62273.1, 0.00933164/step, 11.9212 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45401000 1880.5538 10534.9142 6872.5545 87.5801 -81582.6592 610.0815 0.0000 0.0000 24337.1869 -37259.7883 309.2801 -61596.9752 -37076.2466 309.4282 442.3781 463.2572 349498.2911 -5.7875 -5.9236 PRESSURE: 45401500 -183.793 -83.4921 -350.938 -83.4921 256.219 -78.7484 -350.938 -78.7484 148.62 GPRESSURE: 45401500 -103.983 -45.6357 -209.413 33.166 227.826 -233.806 -380.803 -184.029 242.094 PRESSAVG: 45401500 30.3391 -65.9456 -31.6529 -65.9456 -0.199908 -30.1938 -31.6529 -30.1938 17.9685 GPRESSAVG: 45401500 29.1151 -68.6408 -32.2107 -65.4614 -1.11471 -31.096 -31.6729 -32.2589 20.807 TIMING: 45401500 CPU: 62277.7, 0.00927572/step Wall: 62277.7, 0.00927572/step, 11.8484 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45401500 1919.8011 10413.9249 6887.8157 79.9743 -81372.5707 510.6829 0.0000 0.0000 24437.6409 -37122.7310 310.5567 -61560.3719 -36940.9075 310.3948 73.6819 121.9790 349548.9331 16.0359 16.2691 PRESSURE: 45402000 -911.173 -228.226 -214.007 -228.226 -413.522 -224.839 -214.007 -224.839 200.314 GPRESSURE: 45402000 -871.933 -205.978 -110.683 -399.891 -479.708 -323.125 -88.4961 -248.811 334.144 PRESSAVG: 45402000 -2.5482 -63.593 2.85286 -63.593 7.58355 -44.3775 2.85286 -44.3775 21.3097 GPRESSAVG: 45402000 -2.8043 -64.5222 2.57162 -64.4068 8.60722 -44.8168 2.0281 -41.8827 20.279 TIMING: 45402000 CPU: 62282.3, 0.00930339/step Wall: 62282.3, 0.00930339/step, 11.8825 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45402000 1979.8832 10388.5673 6883.0900 93.6809 -81206.6575 418.9970 0.0000 0.0000 24492.0595 -36950.3797 311.2483 -61442.4392 -36768.2311 310.6851 -374.7935 -339.1655 351610.8323 8.7817 8.6940 PRESSURE: 45402500 -303.539 238.568 66.2565 238.568 40.8618 -81.9176 66.2565 -81.9176 -4.83029 GPRESSURE: 45402500 -284.339 -7.36091 15.5555 123.204 -62.9487 -53.8308 193.471 -21.7568 62.7264 PRESSAVG: 45402500 -15.9128 -29.3431 18.6051 -29.3431 -1.49778 -21.6119 18.6051 -21.6119 30.6488 GPRESSAVG: 45402500 -16.922 -30.0125 19.5174 -29.6562 -2.14179 -21.0187 18.6615 -19.9289 30.2697 TIMING: 45402500 CPU: 62287, 0.00926198/step Wall: 62287, 0.00926198/step, 11.8283 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45402500 1912.2512 10529.2906 6925.9830 80.7264 -81422.4966 720.5103 0.0000 0.0000 24457.1686 -36796.5664 310.8049 -61253.7350 -36623.6169 310.6175 -89.1693 -94.8538 350687.1290 4.4127 3.7353 LDB: ============= START OF LOAD BALANCING ============== 62289.4 LDB: ============== END OF LOAD BALANCING =============== 62289.4 LDB: =============== DONE WITH MIGRATION ================ 62289.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62289.8 LDB: Largest compute 1084 load 0.045410 is 13.9% of average load 0.327602 LDB: Average compute 0.011209 is 3.4% of average load 0.327602 LDB: TIME 62289.8 LOAD: AVG 0.327602 MAX 0.355765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62289.8 LOAD: AVG 0.327602 MAX 0.355765 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62289.8 LOAD: AVG 0.327602 MAX 0.345128 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62289.8 LDB: =============== DONE WITH MIGRATION ================ 62289.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45403000 -158.451 -245.472 -121.193 -245.472 106.491 497.107 -121.193 497.107 163.71 GPRESSURE: 45403000 -142.609 -291.998 77.3213 -19.6201 170.216 477.166 177.576 484.72 154.334 PRESSAVG: 45403000 -24.7378 -32.272 39.6948 -32.272 64.3291 2.26352 39.6948 2.26352 16.4686 GPRESSAVG: 45403000 -25.074 -29.5559 38.7537 -32.1618 65.8978 3.21141 42.1399 0.00460876 14.9596 TIMING: 45403000 CPU: 62291.6, 0.0092694/step Wall: 62291.6, 0.0092694/step, 11.8365 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45403000 1926.4000 10497.7757 6884.1151 91.5241 -81258.5572 653.2236 0.0000 0.0000 24596.9860 -36608.5327 312.5817 -61205.5187 -36421.1792 312.6950 37.2499 60.6472 350740.5359 18.6866 18.5945 PRESSURE: 45403500 -133.378 -119.871 48.8665 -119.871 -515.634 -210.681 48.8665 -210.681 -251.517 GPRESSURE: 45403500 -44.1936 -111.475 34.0953 4.44908 -526.759 -383.38 -128.485 -246.095 -308.257 PRESSAVG: 45403500 63.5862 -56.4943 -45.1698 -56.4943 -41.1889 -10.0409 -45.1698 -10.0409 7.19363 GPRESSAVG: 45403500 64.4618 -56.5802 -44.7954 -55.9509 -40.9664 -11.8279 -46.0245 -10.1268 7.18987 TIMING: 45403500 CPU: 62296.2, 0.00924716/step Wall: 62296.2, 0.00924716/step, 11.8068 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45403500 1906.4295 10438.5727 6855.1104 91.5604 -81371.2798 558.7375 0.0000 0.0000 24308.6283 -37212.2411 308.9172 -61520.8693 -37035.8155 311.1258 -300.1764 -293.0698 351371.0395 9.8637 10.2284 PRESSURE: 45404000 -177.856 32.3232 -193.879 32.3232 345.555 -51.417 -193.879 -51.417 508.686 GPRESSURE: 45404000 -148.926 -1.70579 -142.544 48.8839 476.904 -72.9964 54.8656 11.4732 423.132 PRESSAVG: 45404000 36.4371 -43.6725 -4.02314 -43.6725 -47.3908 -27.5764 -4.02314 -27.5764 0.563736 GPRESSAVG: 45404000 36.8636 -43.3658 -2.80433 -43.5391 -47.5946 -26.7865 -3.62436 -26.4384 0.39876 TIMING: 45404000 CPU: 62300.9, 0.0093286/step Wall: 62300.9, 0.0093286/step, 11.9095 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45404000 1921.6324 10339.3487 6865.7747 80.8802 -81138.8356 488.6058 0.0000 0.0000 24281.2456 -37161.3482 308.5692 -61442.5938 -36982.5899 309.6454 225.4616 250.3697 350103.4937 -3.4633 -3.4441 LDB: ============= START OF LOAD BALANCING ============== 62304.3 LDB: ============== END OF LOAD BALANCING =============== 62304.3 LDB: =============== DONE WITH MIGRATION ================ 62304.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62304.7 LDB: Largest compute 1040 load 0.044681 is 13.7% of average load 0.327117 LDB: Average compute 0.011197 is 3.4% of average load 0.327117 LDB: TIME 62304.7 LOAD: AVG 0.327117 MAX 0.359199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62304.7 LOAD: AVG 0.327117 MAX 0.359199 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62304.7 LOAD: AVG 0.327117 MAX 0.344646 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62304.7 LDB: =============== DONE WITH MIGRATION ================ 62304.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45404500 -138.462 -324.79 -333.337 -324.79 -635.025 -69.3234 -333.337 -69.3234 -943.023 GPRESSURE: 45404500 -340.208 -439.586 -469.228 -402.533 -565.886 -29.43 -322.091 -232.637 -818.611 PRESSAVG: 45404500 24.5608 -35.9741 -23.2543 -35.9741 -75.6553 -24.1928 -23.2543 -24.1928 2.92586 GPRESSAVG: 45404500 24.2637 -37.5554 -24.1617 -34.5835 -75.2977 -24.727 -24.4593 -24.8131 1.91184 TIMING: 45404500 CPU: 62305.5, 0.0092834/step Wall: 62305.5, 0.0092834/step, 11.8505 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45404500 1965.7763 10522.3435 6853.2416 87.5115 -80952.2468 262.5259 0.0000 0.0000 24251.5522 -37009.2958 308.1919 -61260.8480 -36829.4609 309.3038 -572.1701 -574.9019 351150.9413 -16.0562 -16.3741 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: 45405000 -694.578 -306.268 -115.436 -306.268 -432.345 142.684 -115.436 142.684 -116.784 GPRESSURE: 45405000 -709.892 -234.115 -251.965 -276.668 -396.947 84.7027 -156.895 232.094 -83.5251 PRESSAVG: 45405000 1.52796 -121.82 12.3872 -121.82 -25.4251 -15.4161 12.3872 -15.4161 -10.1864 GPRESSAVG: 45405000 1.65691 -122.208 12.2613 -122.683 -25.6709 -14.509 14.4915 -12.6287 -8.53877 TIMING: 45405000 CPU: 62310.2, 0.00928869/step Wall: 62310.2, 0.00928869/step, 11.856 hours remaining, 3914.191406 MB of memory 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 1974.3291 10472.6565 6854.9234 88.0657 -81134.4081 457.6750 0.0000 0.0000 24359.4392 -36927.3191 309.5629 -61286.7584 -36751.0650 310.9569 -414.5690 -396.7881 351083.3210 -11.3612 -10.8509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45405000 PRESSURE: 45405500 -109.562 -176.435 20.4199 -176.435 -846.848 -228.73 20.4199 -228.73 -534.656 GPRESSURE: 45405500 -132.835 -149.17 -124.649 -213.361 -730.469 -245.568 -3.09638 -236.675 -603.735 PRESSAVG: 45405500 45.0844 -66.9433 -13.0513 -66.9433 3.33089 -33.5322 -13.0513 -33.5322 41.7279 GPRESSAVG: 45405500 45.0699 -66.4287 -13.5301 -70.4612 3.8847 -33.3779 -11.6275 -33.5595 41.3646 TIMING: 45405500 CPU: 62314.8, 0.00925958/step Wall: 62314.8, 0.00925958/step, 11.8175 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45405500 1929.0009 10415.4865 6901.8989 100.1617 -81107.0141 381.1477 0.0000 0.0000 24620.4539 -36758.8645 312.8799 -61379.3184 -36584.6782 310.7840 -497.0220 -489.0132 350944.1157 30.0477 30.1064 LDB: ============= START OF LOAD BALANCING ============== 62319.1 LDB: ============== END OF LOAD BALANCING =============== 62319.1 LDB: =============== DONE WITH MIGRATION ================ 62319.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62319.5 LDB: Largest compute 1040 load 0.045276 is 13.8% of average load 0.328305 LDB: Average compute 0.011232 is 3.4% of average load 0.328305 LDB: TIME 62319.5 LOAD: AVG 0.328305 MAX 0.353899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62319.5 LOAD: AVG 0.328305 MAX 0.353899 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62319.5 LOAD: AVG 0.328305 MAX 0.345416 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62319.5 LDB: =============== DONE WITH MIGRATION ================ 62319.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45406000 64.8289 -32.1343 -215.242 -32.1343 259.426 245.188 -215.242 245.188 -463.687 GPRESSURE: 45406000 98.5713 -252.139 -227.266 -154.686 349.66 62.0095 -110.7 63.7001 -500.993 PRESSAVG: 45406000 -5.8621 -7.44844 -3.65482 -7.44844 -8.272 -53.5897 -3.65482 -53.5897 -7.58446 GPRESSAVG: 45406000 -6.75455 -5.11814 -3.32473 -6.6801 -8.8185 -53.8293 -3.71226 -50.3155 -7.62724 TIMING: 45406000 CPU: 62319.5, 0.00928614/step Wall: 62319.5, 0.00928614/step, 11.8502 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45406000 1873.5531 10433.3889 6863.5811 87.6753 -81472.6033 673.3281 0.0000 0.0000 24352.0130 -37189.0638 309.4686 -61541.0768 -37009.0217 311.0306 -46.4773 -17.5872 350984.3458 -7.2395 -7.7334 PRESSURE: 45406500 -169.739 -266.159 -178.523 -266.159 -117.873 46.6424 -178.523 46.6424 -797.793 GPRESSURE: 45406500 -69.6189 -165.775 -156.658 -283.795 -181.637 -32.3583 -226.813 78.1294 -822.637 PRESSAVG: 45406500 -0.0177148 -43.6705 -0.7156 -43.6705 -54.4858 -78.6214 -0.7156 -78.6214 -17.1825 GPRESSAVG: 45406500 -0.146189 -44.2941 -0.600679 -42.4504 -53.5548 -78.0535 1.88821 -80.431 -16.3148 TIMING: 45406500 CPU: 62324.1, 0.00930829/step Wall: 62324.1, 0.00930829/step, 11.8771 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45406500 1914.1705 10431.4934 6922.3279 90.7622 -81431.9232 492.2953 0.0000 0.0000 24356.5374 -37224.3365 309.5260 -61580.8739 -37043.4983 310.0304 -361.8018 -357.9642 349778.0054 -23.8953 -23.3386 PRESSURE: 45407000 -239.568 51.1743 -68.5336 51.1743 162.881 216.941 -68.5336 216.941 306.377 GPRESSURE: 45407000 -220.779 9.34267 -97.8473 123.234 133.406 158.019 -85.8108 245.634 269.137 PRESSAVG: 45407000 26.2524 -13.5507 17.0319 -13.5507 5.23467 -52.2399 17.0319 -52.2399 20.609 GPRESSAVG: 45407000 26.2597 -14.5661 17.3611 -12.5525 0.954957 -51.7596 17.202 -53.8355 20.949 TIMING: 45407000 CPU: 62328.8, 0.00931105/step Wall: 62328.8, 0.00931105/step, 11.8794 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45407000 1886.8944 10368.0019 6915.2178 83.0004 -81395.6952 508.5062 0.0000 0.0000 24303.9052 -37330.1694 308.8572 -61634.0746 -37158.4829 308.9349 76.5633 60.5878 350127.4244 17.3654 16.0546 LDB: ============= START OF LOAD BALANCING ============== 62334 LDB: ============== END OF LOAD BALANCING =============== 62334 LDB: =============== DONE WITH MIGRATION ================ 62334 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62334.4 LDB: Largest compute 3083 load 0.043092 is 13.1% of average load 0.328961 LDB: Average compute 0.011202 is 3.4% of average load 0.328961 LDB: TIME 62334.4 LOAD: AVG 0.328961 MAX 0.357791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62334.4 LOAD: AVG 0.328961 MAX 0.357791 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62334.4 LOAD: AVG 0.328961 MAX 0.346707 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62334.4 LDB: =============== DONE WITH MIGRATION ================ 62334.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45407500 216.751 -121.749 -440.215 -121.749 139.44 201.173 -440.215 201.173 -123.091 GPRESSURE: 45407500 127.786 -45.4568 -474.462 -178.471 266.935 236.262 -398.076 51.2721 -139.158 PRESSAVG: 45407500 13.2566 -13.6092 -20.7952 -13.6092 7.58832 -17.8158 -20.7952 -17.8158 5.85777 GPRESSAVG: 45407500 13.6196 -13.5553 -22.5819 -13.7875 6.72706 -17.3308 -20.4908 -16.194 5.13537 TIMING: 45407500 CPU: 62333.4, 0.00925755/step Wall: 62333.4, 0.00925755/step, 11.8098 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45407500 1897.5182 10425.8379 6848.8237 97.5224 -81519.4148 746.8039 0.0000 0.0000 24454.1467 -37048.7621 310.7665 -61502.9087 -36873.8428 309.7779 77.6999 85.1880 349834.1475 8.9009 8.4940 PRESSURE: 45408000 112.798 -188.556 -89.2443 -188.556 -487.567 208.505 -89.2443 208.505 203.682 GPRESSURE: 45408000 -44.0764 -271.582 -129.291 -27.4567 -295.164 174.765 -141.953 29.4209 243.263 PRESSAVG: 45408000 -56.8424 -39.1466 -63.5242 -39.1466 -2.25902 -7.42635 -63.5242 -7.42635 22.9017 GPRESSAVG: 45408000 -57.4855 -39.4059 -62.7408 -40.3611 -0.27584 -7.7982 -63.812 -6.40267 23.683 TIMING: 45408000 CPU: 62338, 0.00928573/step Wall: 62338, 0.00928573/step, 11.8445 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45408000 1901.2704 10364.7440 6856.2386 89.1951 -81582.0494 689.4556 0.0000 0.0000 24613.5824 -37067.5633 312.7926 -61681.1457 -36887.9826 310.4991 -57.0288 -31.9922 348960.8761 -12.0666 -11.3594 PRESSURE: 45408500 -226.509 -39.173 -94.9793 -39.173 -211.993 320.084 -94.9793 320.084 -10.1395 GPRESSURE: 45408500 -284.95 -149.64 -159.626 -67.5189 -142.72 295.471 -79.8582 264.638 -5.83813 PRESSAVG: 45408500 -42.4463 -15.7082 40.1131 -15.7082 -8.03932 -40.8139 40.1131 -40.8139 8.37952 GPRESSAVG: 45408500 -44.2591 -15.9375 39.33 -13.4915 -8.99944 -39.2234 39.5843 -43.4397 7.92532 TIMING: 45408500 CPU: 62342.7, 0.0092681/step Wall: 62342.7, 0.0092681/step, 11.8207 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45408500 1881.6774 10532.9892 6849.4583 88.5529 -81689.8524 694.4076 0.0000 0.0000 24495.3842 -37147.3827 311.2905 -61642.7669 -36969.2435 310.5632 -149.5472 -144.5028 350394.6425 -14.0354 -15.1111 LDB: ============= START OF LOAD BALANCING ============== 62348.8 LDB: ============== END OF LOAD BALANCING =============== 62348.8 LDB: =============== DONE WITH MIGRATION ================ 62348.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62349.2 LDB: Largest compute 1040 load 0.043557 is 13.2% of average load 0.329201 LDB: Average compute 0.011232 is 3.4% of average load 0.329201 LDB: TIME 62349.2 LOAD: AVG 0.329201 MAX 0.355664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62349.2 LOAD: AVG 0.329201 MAX 0.355664 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62349.2 LOAD: AVG 0.329201 MAX 0.346833 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62349.2 LDB: =============== DONE WITH MIGRATION ================ 62349.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45409000 -250.591 -226.703 -114.958 -226.703 -214.045 99.2351 -114.958 99.2351 93.6235 GPRESSURE: 45409000 -227.746 -190.414 -84.161 -209.137 -211.172 155.331 -60.5502 205.377 106.692 PRESSAVG: 45409000 -10.1448 -41.3826 -17.1121 -41.3826 33.6805 20.8882 -17.1121 20.8882 9.12842 GPRESSAVG: 45409000 -8.80869 -41.4516 -16.8556 -40.7075 32.2133 20.5655 -16.8007 21.6973 10.8692 TIMING: 45409000 CPU: 62347.3, 0.00929392/step Wall: 62347.3, 0.00929393/step, 11.8523 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45409000 1901.7554 10417.4067 6891.0042 77.4181 -81390.8389 473.2640 0.0000 0.0000 24412.2141 -37217.7764 310.2336 -61629.9904 -37035.0212 310.2611 -123.6709 -110.7423 350490.5988 10.8880 11.4246 PRESSURE: 45409500 -149.83 131.069 -415.518 131.069 -318.023 447.874 -415.518 447.874 -113.408 GPRESSURE: 45409500 -70.4873 82.6149 -329.396 38.6771 -338.526 538.604 -436.127 207.06 -145.544 PRESSAVG: 45409500 -24.0488 -42.7246 -34.2014 -42.7246 -17.7295 -27.1529 -34.2014 -27.1529 4.15755 GPRESSAVG: 45409500 -24.2007 -44.2594 -34.4355 -42.0727 -17.0591 -28.3413 -35.9554 -26.3614 5.09757 TIMING: 45409500 CPU: 62352, 0.00931635/step Wall: 62352, 0.00931635/step, 11.8796 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45409500 1856.2782 10423.8085 6886.5993 112.3946 -81221.1783 337.2528 0.0000 0.0000 24567.7997 -37037.0453 312.2108 -61604.8450 -36859.5320 310.0106 -193.7536 -184.8525 349176.6647 -12.5402 -12.0541 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 33.6644 302.329 54.6654 302.329 -17.6657 -137.403 54.6654 -137.403 485.946 GPRESSURE: 45410000 80.8424 151.996 15.2782 209.539 148.2 -2.27793 150.478 -135.964 343.624 PRESSAVG: 45410000 -36.4222 -8.32455 56.7203 -8.32455 31.8725 -29.2515 56.7203 -29.2515 -20.4395 GPRESSAVG: 45410000 -35.6658 -7.55446 54.9811 -8.9185 33.1951 -28.1663 57.4982 -27.8662 -20.8177 TIMING: 45410000 CPU: 62356.7, 0.00937368/step Wall: 62356.7, 0.00937368/step, 11.9514 hours remaining, 3914.191406 MB of memory 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 1891.0623 10349.3207 6886.9518 98.7243 -81174.8559 564.5179 0.0000 0.0000 24259.7762 -37124.5029 308.2964 -61384.2791 -36945.7622 310.2869 167.3150 190.8889 350273.8034 -8.3297 -7.7628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45410000 PRESSURE: 45410500 -256.121 -85.2893 -47.9533 -85.2893 -467.793 94.347 -47.9533 94.347 -625.616 GPRESSURE: 45410500 -176.7 -89.9868 4.517 -10.4862 -356.145 158.697 -243.484 -2.99667 -759.842 PRESSAVG: 45410500 -8.76769 -23.8184 -22.8196 -23.8184 2.82369 -5.64587 -22.8196 -5.64588 8.08142 GPRESSAVG: 45410500 -10.9642 -24.4809 -21.7131 -21.6828 3.45139 -5.31849 -23.2259 -5.75015 8.50729 TIMING: 45410500 CPU: 62361.3, 0.00929218/step Wall: 62361.3, 0.00929218/step, 11.8462 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45410500 1914.8863 10406.8449 6901.2135 84.8471 -81097.1671 345.8320 0.0000 0.0000 24399.7452 -37043.7981 310.0751 -61443.5433 -36866.9085 310.5194 -449.8433 -430.8959 349307.2382 0.7125 0.3315 LDB: ============= START OF LOAD BALANCING ============== 62363.8 LDB: ============== END OF LOAD BALANCING =============== 62363.8 LDB: =============== DONE WITH MIGRATION ================ 62363.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62364.1 LDB: Largest compute 3084 load 0.045311 is 13.8% of average load 0.328860 LDB: Average compute 0.011249 is 3.4% of average load 0.328860 LDB: TIME 62364.1 LOAD: AVG 0.32886 MAX 0.359324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62364.2 LOAD: AVG 0.32886 MAX 0.359324 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62364.2 LOAD: AVG 0.32886 MAX 0.34671 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62364.2 LDB: =============== DONE WITH MIGRATION ================ 62364.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45411000 276.796 165.385 9.35749 165.385 -302.068 -0.725513 9.35749 -0.725513 -169.994 GPRESSURE: 45411000 167.618 235.173 62.816 238.458 -247.368 -26.1058 -28.5123 -2.06922 -54.8582 PRESSAVG: 45411000 32.9089 -35.7616 -15.9968 -35.7616 -1.3374 -22.9718 -15.9968 -22.9718 -21.3913 GPRESSAVG: 45411000 31.3618 -34.4484 -16.5397 -36.3263 0.152695 -23.499 -14.2343 -22.0289 -23.4967 TIMING: 45411000 CPU: 62365.9, 0.0092691/step Wall: 62365.9, 0.0092691/step, 11.8155 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45411000 1873.0407 10468.2505 6853.7181 91.3046 -81142.0506 463.0438 0.0000 0.0000 24462.5252 -36930.1677 310.8730 -61392.6929 -36757.8410 310.2252 -65.0886 -44.8694 350328.5687 3.3934 2.6726 PRESSURE: 45411500 113.727 -179.209 362.602 -179.209 -180.637 219.611 362.602 219.611 -26.254 GPRESSURE: 45411500 51.4035 -14.3994 273.915 -165.492 -51.2188 236.161 462.404 67.9921 -9.47603 PRESSAVG: 45411500 57.8234 7.99084 -45.6723 7.99084 -81.5529 -21.3181 -45.6723 -21.3181 39.4743 GPRESSAVG: 45411500 57.9329 6.01584 -44.8355 10.2489 -81.6677 -23.1783 -45.0128 -21.359 40.5215 TIMING: 45411500 CPU: 62370.6, 0.00924747/step Wall: 62370.6, 0.00924747/step, 11.7867 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45411500 1897.7835 10426.1085 6803.2802 92.1693 -81353.6826 418.2780 0.0000 0.0000 24519.7507 -37196.3123 311.6002 -61716.0630 -37010.3519 310.1448 -31.0546 -3.0971 349231.2205 5.2482 5.5955 PRESSURE: 45412000 -53.6002 112.325 -4.3354 112.325 -53.5797 -291.81 -4.3354 -291.81 -464.001 GPRESSURE: 45412000 -162.818 341.794 -9.11704 -126.008 -7.9052 -396.901 77.9812 -79.2865 -288.737 PRESSAVG: 45412000 3.36849 -41.255 -7.95905 -41.255 -20.3974 -29.2238 -7.95905 -29.2238 -22.0909 GPRESSAVG: 45412000 4.28781 -40.7757 -7.2241 -40.4116 -18.7457 -29.556 -9.042 -27.4643 -20.253 TIMING: 45412000 CPU: 62375.2, 0.0092391/step Wall: 62375.2, 0.0092391/step, 11.7747 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45412000 1883.9890 10486.0858 6873.9609 94.7842 -81397.5047 569.7058 0.0000 0.0000 24265.8898 -37223.0892 308.3741 -61488.9790 -37048.5986 310.1019 -190.3936 -153.1532 350032.9893 -13.0399 -11.5703 LDB: ============= START OF LOAD BALANCING ============== 62378.6 LDB: ============== END OF LOAD BALANCING =============== 62378.6 LDB: =============== DONE WITH MIGRATION ================ 62378.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62378.9 LDB: Largest compute 1040 load 0.043778 is 13.3% of average load 0.329377 LDB: Average compute 0.011243 is 3.4% of average load 0.329377 LDB: TIME 62378.9 LOAD: AVG 0.329377 MAX 0.353613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62378.9 LOAD: AVG 0.329377 MAX 0.353613 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62378.9 LOAD: AVG 0.329377 MAX 0.347242 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62378.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62378.9 PRESSURE: 45412500 257.673 -285.944 155.333 -285.944 53.6652 -47.2593 155.333 -47.2593 -461.408 GPRESSURE: 45412500 207.387 -177.192 118.27 -71.3888 -3.33117 23.3122 52.5048 -44.7167 -296.031 PRESSAVG: 45412500 64.4209 -16.0227 10.1975 -16.0227 -21.9523 29.0314 10.1975 29.0314 -12.3671 GPRESSAVG: 45412500 65.0858 -16.3238 8.45096 -14.7983 -22.6155 28.6634 10.2304 31.8486 -12.0767 TIMING: 45412500 CPU: 62379.8, 0.00925686/step Wall: 62379.8, 0.00925686/step, 11.7961 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45412500 1934.0136 10419.6320 6879.6419 100.7840 -81481.8097 519.3011 0.0000 0.0000 24306.0575 -37322.3795 308.8845 -61628.4370 -37139.1531 309.6996 -50.0232 -30.6584 348712.6502 10.0338 10.1312 PRESSURE: 45413000 120.101 -166.249 -50.7146 -166.249 -49.1993 117.18 -50.7146 117.18 8.59806 GPRESSURE: 45413000 65.2048 -251.851 -73.8688 -189.554 34.3176 136.419 -155.627 23.7445 -47.5176 PRESSAVG: 45413000 -46.8142 -30.2543 17.5861 -30.2543 54.3194 37.2785 17.5861 37.2785 29.5672 GPRESSAVG: 45413000 -46.6737 -29.7381 16.8733 -31.2711 55.7439 35.9667 17.8538 38.5385 30.7542 TIMING: 45413000 CPU: 62384.4, 0.00923723/step Wall: 62384.4, 0.00923723/step, 11.7698 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45413000 1930.6239 10376.9879 6836.5573 103.4207 -81322.2742 444.4182 0.0000 0.0000 24569.6640 -37060.6022 312.2345 -61630.2662 -36881.3935 309.2228 26.4999 17.3349 350415.6933 12.3575 13.2748 PRESSURE: 45413500 347.045 253.008 -354.452 253.008 -40.603 -192.028 -354.452 -192.028 74.6939 GPRESSURE: 45413500 307.17 90.2396 -252.954 135.473 5.00068 -242.156 -315.199 -185.052 135.453 PRESSAVG: 45413500 -0.950625 -21.1951 13.0577 -21.1951 -17.898 -21.3673 13.0577 -21.3673 19.3824 GPRESSAVG: 45413500 -0.546871 -21.7103 13.2053 -20.4847 -19.7933 -19.9942 11.8148 -22.9835 20.8043 TIMING: 45413500 CPU: 62389.1, 0.00926128/step Wall: 62389.1, 0.00926127/step, 11.7991 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45413500 1922.6323 10397.9037 6824.7333 84.1250 -81407.7480 658.6069 0.0000 0.0000 24377.2212 -37142.5256 309.7889 -61519.7468 -36965.4687 310.0845 127.0454 149.2079 349431.0115 0.1779 0.1547 LDB: ============= START OF LOAD BALANCING ============== 62393.4 LDB: ============== END OF LOAD BALANCING =============== 62393.4 LDB: =============== DONE WITH MIGRATION ================ 62393.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62393.7 LDB: Largest compute 1040 load 0.046482 is 14.1% of average load 0.329013 LDB: Average compute 0.011231 is 3.4% of average load 0.329013 LDB: TIME 62393.7 LOAD: AVG 0.329013 MAX 0.355295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.19 MB LDB: TIME 62393.7 LOAD: AVG 0.329013 MAX 0.355295 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: TIME 62393.7 LOAD: AVG 0.329013 MAX 0.346803 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.19 MB LDB: ============== END OF LOAD BALANCING =============== 62393.8 LDB: =============== DONE WITH MIGRATION ================ 62393.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45414000 -355.869 78.7202 36.245 78.7202 -190.815 80.5724 36.245 80.5724 -659.159 GPRESSURE: 45414000 -433.636 134.89 247.177 195.178 -128.522 136.542 -10.8583 -96.0425 -519.99 PRESSAVG: 45414000 8.74078 -38.6682 11.8289 -38.6682 39.7443 61.7589 11.8289 61.7589 -15.9145 GPRESSAVG: 45414000 9.13929 -39.1127 12.9843 -37.7274 40.0821 61.1618 10.5334 63.1084 -15.2958 TIMING: 45414000 CPU: 62393.7, 0.00926446/step Wall: 62393.7, 0.00926446/step, 11.8019 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45414000 1903.1148 10405.9743 6859.3422 78.8221 -80942.1826 318.1492 0.0000 0.0000 24433.4314 -36943.3486 310.5032 -61376.7800 -36755.8421 310.1677 -401.9476 -360.7160 351141.4106 10.8569 11.3086 PRESSURE: 45414500 -253.029 15.5824 113.909 15.5824 -133.546 -32.166 113.909 -32.166 -1062.02 GPRESSURE: 45414500 -186.945 -51.4431 143.603 234.13 -182.046 131.508 157.509 -105.998 -972.512 PRESSAVG: 45414500 -41.4593 54.0484 49.3591 54.0484 29.516 -46.1754 49.3591 -46.1754 -4.33263 GPRESSAVG: 45414500 -41.5076 53.3017 47.5852 53.4954 29.8802 -46.1334 51.0034 -46.9645 -5.62479 TIMING: 45414500 CPU: 62398.3, 0.00926619/step Wall: 62398.3, 0.00926619/step, 11.8028 hours remaining, 3914.191406 MB of memory in use. ENERGY: 45414500 1939.5010 10318.0859 6870.7017 87.0770 -81070.7389 490.5710 0.0000 0.0000 24330.1390 -37034.6634 309.1906 -61364.8023 -36860.8747 310.5748 -482.8632 -447.1675 351661.9685 -5.4253 -5.7507 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 -485.86 64.4889 -134.847 64.4889 -634.567 294.486 -134.847 294.486 -493.08 GPRESSURE: 45415000 -525.479 110.284 -9.90187 11.3485 -536.719 251.296 39.8828 450.401 -425.608 PRESSAVG: 45415000 -48.7552 -19.8346 13.7665 -19.8346 55.3874 -38.3459 13.7665 -38.3459 -19.5882 GPRESSAVG: 45415000 -49.0702 -18.8738 14.1287 -21.7355 56.7113 -38.7948 12.7098 -36.1305 -19.2264 TIMING: 45415000 CPU: 62403, 0.00941118/step Wall: 62403, 0.00941118/step, 11.9862 hours remaining, 3914.324219 MB of memory 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 1906.2521 10383.8414 6850.1701 75.7629 -81433.4864 502.8347 0.0000 0.0000 24629.2815 -37085.3436 312.9921 -61714.6251 -36902.7992 310.9201 -537.8358 -495.9354 350632.0904 -4.3186 -3.8618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45415000 LDB: ============= START OF LOAD BALANCING ============== 62408.3 LDB: ============== END OF LOAD BALANCING =============== 62408.3 LDB: =============== DONE WITH MIGRATION ================ 62408.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62408.6 LDB: Largest compute 3083 load 0.042923 is 13.1% of average load 0.328616 LDB: Average compute 0.011242 is 3.4% of average load 0.328616 LDB: TIME 62408.6 LOAD: AVG 0.328616 MAX 0.349148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62408.6 LOAD: AVG 0.328616 MAX 0.349148 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62408.6 LOAD: AVG 0.328616 MAX 0.346413 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62408.6 LDB: =============== DONE WITH MIGRATION ================ 62408.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45415500 133.063 -77.4566 -130.909 -77.4566 528.346 -66.7359 -130.909 -66.7359 -539.923 GPRESSURE: 45415500 154.807 -120.746 -13.0639 -89.855 504.766 102.418 -204.457 159.33 -481.218 PRESSAVG: 45415500 -14.8296 49.2001 35.4765 49.2001 -21.164 1.8139 35.4765 1.8139 -14.5093 GPRESSAVG: 45415500 -14.59 52.3714 36.0362 50.6735 -20.183 3.07469 36.2578 3.54419 -14.992 TIMING: 45415500 CPU: 62407.7, 0.00927415/step Wall: 62407.7, 0.00927415/step, 11.8104 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45415500 1957.8605 10425.9763 6846.5460 91.3751 -81327.1534 634.5834 0.0000 0.0000 24543.8531 -36826.9589 311.9065 -61370.8120 -36653.1232 311.9313 40.4953 59.4519 350473.6493 -16.8343 -16.5883 PRESSURE: 45416000 679.798 80.1319 95.4801 80.1319 424.975 -154.21 95.4801 -154.21 106.715 GPRESSURE: 45416000 681.936 97.5623 -27.6503 10.76 584.157 -86.7373 18.5148 -174.59 65.5341 PRESSAVG: 45416000 -20.1359 -24.2896 16.5851 -24.2896 7.99056 -13.3373 16.5851 -13.3373 -14.3505 GPRESSAVG: 45416000 -21.3025 -23.8914 14.6888 -25.714 5.1604 -13.4787 17.4916 -14.0702 -12.6254 TIMING: 45416000 CPU: 62412.3, 0.00931578/step Wall: 62412.3, 0.00931577/step, 11.8621 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45416000 1919.4279 10433.4073 6857.9865 92.8594 -81178.0690 590.4358 0.0000 0.0000 24389.1509 -36894.8013 309.9405 -61283.9522 -36724.3440 311.5854 403.8290 443.8759 350073.3664 -8.8319 -9.5892 PRESSURE: 45416500 555.32 228.475 -49.8775 228.475 114.654 10.7167 -49.8775 10.7167 689.857 GPRESSURE: 45416500 590.75 273.525 61.4249 121.613 261.32 15.5923 -219.347 213.874 530.468 PRESSAVG: 45416500 -25.4984 -27.6726 -9.96406 -27.6726 39.3374 -25.1202 -9.96406 -25.1202 22.6218 GPRESSAVG: 45416500 -23.6512 -27.0037 -9.87319 -28.8018 39.4622 -25.2686 -9.4237 -23.1256 23.7324 TIMING: 45416500 CPU: 62417, 0.00925244/step Wall: 62417, 0.00925244/step, 11.7802 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45416500 1823.2598 10378.0562 6881.0491 105.2084 -81233.8790 709.5220 0.0000 0.0000 24230.9222 -37105.8613 307.9297 -61336.7835 -36920.3944 310.0047 453.2767 460.8460 351770.8138 12.1536 13.1811 LDB: ============= START OF LOAD BALANCING ============== 62423.1 LDB: ============== END OF LOAD BALANCING =============== 62423.1 LDB: =============== DONE WITH MIGRATION ================ 62423.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62423.5 LDB: Largest compute 1040 load 0.042358 is 12.9% of average load 0.328716 LDB: Average compute 0.011196 is 3.4% of average load 0.328716 LDB: TIME 62423.5 LOAD: AVG 0.328716 MAX 0.353322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62423.5 LOAD: AVG 0.328716 MAX 0.353322 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62423.5 LOAD: AVG 0.328716 MAX 0.346467 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62423.5 LDB: =============== DONE WITH MIGRATION ================ 62423.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45417000 461.398 2.909 258.069 2.909 13.3702 213.23 258.069 213.23 -45.8843 GPRESSURE: 45417000 365.741 60.3228 202.401 92.9026 94.6521 138.084 177.624 184.9 25.0151 PRESSAVG: 45417000 -9.87052 21.9614 69.2818 21.9614 -23.1399 36.239 69.2818 36.239 -9.51364 GPRESSAVG: 45417000 -9.19344 21.097 69.6323 21.3008 -24.0966 37.5873 68.1494 36.2528 -10.0088 TIMING: 45417000 CPU: 62421.6, 0.00924503/step Wall: 62421.6, 0.00924503/step, 11.7694 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45417000 1882.6022 10382.8802 6894.6537 95.1462 -81099.1154 634.2510 0.0000 0.0000 24344.2160 -36865.3661 309.3695 -61209.5821 -36693.1902 310.7308 142.9613 161.8028 350940.7952 -14.1747 -14.4329 PRESSURE: 45417500 -376.268 17.8286 53.9946 17.8286 465.807 52.609 53.9946 52.609 467.13 GPRESSURE: 45417500 -223.765 -14.8852 65.505 114.41 420.352 72.6354 200.495 232.642 449.77 PRESSAVG: 45417500 -58.1855 11.2145 37.7865 11.2145 61.0565 45.1272 37.7865 45.1272 -8.66218 GPRESSAVG: 45417500 -56.5727 11.9715 37.6992 10.9716 59.0736 43.5374 36.5436 45.8236 -9.10248 TIMING: 45417500 CPU: 62426.2, 0.00923798/step Wall: 62426.2, 0.00923798/step, 11.7592 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45417500 1915.3583 10458.3739 6913.2135 102.6302 -81215.5227 518.5104 0.0000 0.0000 24382.6913 -36924.7452 309.8584 -61307.4365 -36751.9110 311.1449 185.5566 215.4524 349413.1715 -1.9304 -2.2005 PRESSURE: 45418000 -214.061 291.747 189.101 291.747 287.083 278.687 189.101 278.687 613.541 GPRESSURE: 45418000 -85.8855 81.8052 323.566 259.153 414.181 318.617 87.4755 142.682 456.527 PRESSAVG: 45418000 -20.8058 27.9323 14.9717 27.9323 7.99498 49.7636 14.9717 49.7636 28.5803 GPRESSAVG: 45418000 -20.7637 28.0992 14.675 29.0891 10.0283 49.3764 15.5136 51.3199 27.4494 TIMING: 45418000 CPU: 62430.8, 0.00926558/step Wall: 62430.8, 0.00926558/step, 11.793 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45418000 1873.1044 10425.6343 6861.6851 96.3121 -81120.0509 528.3041 0.0000 0.0000 24374.8055 -36960.2054 309.7582 -61335.0109 -36792.9618 310.9844 228.8544 261.6075 351204.3748 5.2565 5.5713 PRESSURE: 45418500 -6.42113 259.656 -142.273 259.656 -364.494 -19.4068 -142.273 -19.4068 -61.0388 GPRESSURE: 45418500 210.502 245.458 -217.985 121.33 -432.538 -60.9614 -118.433 127.583 -158.264 PRESSAVG: 45418500 2.27981 7.00688 30.5592 7.00688 6.62876 -22.2861 30.5592 -22.2861 -16.2724 GPRESSAVG: 45418500 2.57656 7.05852 31.253 6.13556 3.98864 -23.4234 28.464 -22.5907 -17.0894 TIMING: 45418500 CPU: 62435.5, 0.0092995/step Wall: 62435.5, 0.0092995/step, 11.8349 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45418500 1897.2358 10591.4106 6886.4238 85.4304 -81213.5577 490.1127 0.0000 0.0000 24484.8351 -36778.1093 311.1565 -61262.9444 -36598.3334 310.6857 -143.9848 -126.7665 350070.6564 -2.4546 -3.5081 LDB: ============= START OF LOAD BALANCING ============== 62437.9 LDB: ============== END OF LOAD BALANCING =============== 62437.9 LDB: =============== DONE WITH MIGRATION ================ 62437.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62438.3 LDB: Largest compute 666 load 0.042722 is 13.0% of average load 0.329588 LDB: Average compute 0.011234 is 3.4% of average load 0.329588 LDB: TIME 62438.3 LOAD: AVG 0.329588 MAX 0.351871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62438.3 LOAD: AVG 0.329588 MAX 0.351871 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62438.3 LOAD: AVG 0.329588 MAX 0.347482 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62438.3 LDB: =============== DONE WITH MIGRATION ================ 62438.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45419000 217.295 269.292 -148.827 269.292 -15.4098 -135.498 -148.827 -135.498 -465.621 GPRESSURE: 45419000 118.973 122.199 -229.132 245.64 6.52314 -41.3488 -95.5371 -45 -335.748 PRESSAVG: 45419000 25.2582 66.2325 -55.2213 66.2325 10.563 -7.79783 -55.2213 -7.79783 0.543425 GPRESSAVG: 45419000 23.7965 67.6963 -55.0243 65.4388 10.777 -7.86669 -53.2716 -7.81301 1.04886 TIMING: 45419000 CPU: 62440.1, 0.00933256/step Wall: 62440.1, 0.00933256/step, 11.8757 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45419000 1962.3644 10322.0473 6916.5730 87.0029 -81244.9789 492.2648 0.0000 0.0000 24319.3871 -37145.3394 309.0539 -61464.7265 -36959.2119 311.0051 -87.9121 -70.0839 350744.9397 12.1216 11.8741 PRESSURE: 45419500 99.8789 3.18335 -90.9845 3.18335 230.437 -99.488 -90.9845 -99.488 -471.545 GPRESSURE: 45419500 -8.06234 -28.529 -241.696 -124.791 202.896 -64.9441 -128.251 -202.499 -321.16 PRESSAVG: 45419500 -1.09873 111.954 -33.102 111.954 19.5843 50.0897 -33.102 50.0897 -17.6326 GPRESSAVG: 45419500 -0.399471 112.794 -29.9929 111.437 21.3282 49.5721 -36.7361 49.6994 -16.6664 TIMING: 45419500 CPU: 62444.8, 0.00929889/step Wall: 62444.8, 0.00929889/step, 11.8315 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45419500 1868.0431 10383.5848 6870.3404 101.5318 -81125.3225 414.3986 0.0000 0.0000 24386.2862 -37101.1377 309.9041 -61487.4239 -36921.3463 309.8193 -47.0763 -42.1086 349831.2764 0.2843 1.4208 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 324.759 125.702 305.435 125.702 312.434 -134.483 305.435 -134.483 516.596 GPRESSURE: 45420000 209.87 160.771 194.878 -17.729 329.231 6.00868 376.902 -172.024 648.024 PRESSAVG: 45420000 14.9001 64.1764 -21.0827 64.1764 21.214 56.6402 -21.0827 56.6402 -17.0518 GPRESSAVG: 45420000 14.4065 66.2 -20.9958 64.1727 22.1755 54.9942 -19.3652 58.892 -15.662 TIMING: 45420000 CPU: 62449.5, 0.00936818/step Wall: 62449.5, 0.00936818/step, 11.9184 hours remaining, 3914.324219 MB of memory 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 1910.6501 10483.2362 6853.1371 93.6916 -81347.5730 751.4606 0.0000 0.0000 24368.4481 -36886.9495 309.6774 -61255.3975 -36711.8961 310.2459 384.5966 395.7082 350719.7837 6.3541 6.9733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45420000 LDB: ============= START OF LOAD BALANCING ============== 62452.9 LDB: ============== END OF LOAD BALANCING =============== 62452.9 LDB: =============== DONE WITH MIGRATION ================ 62452.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62453.2 LDB: Largest compute 3083 load 0.047429 is 14.5% of average load 0.326996 LDB: Average compute 0.011159 is 3.4% of average load 0.326996 LDB: TIME 62453.2 LOAD: AVG 0.326996 MAX 0.352349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62453.3 LOAD: AVG 0.326996 MAX 0.352349 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62453.3 LOAD: AVG 0.326996 MAX 0.344749 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62453.3 LDB: =============== DONE WITH MIGRATION ================ 62453.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45420500 -84.3563 177.345 1.20289 177.345 -144.32 -16.7145 1.20289 -16.7145 -105.502 GPRESSURE: 45420500 -20.1935 162.476 73.5368 276.142 -176.689 178.181 50.7807 -174.753 -15.1257 PRESSAVG: 45420500 -22.5622 83.7205 -32.6221 83.7205 6.44599 -25.8407 -32.6221 -25.8407 -1.04208 GPRESSAVG: 45420500 -23.7433 82.745 -35.4468 83.9592 5.99862 -26.497 -31.8027 -27.644 -1.0277 TIMING: 45420500 CPU: 62454.1, 0.00932943/step Wall: 62454.1, 0.00932943/step, 11.8678 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45420500 1905.9245 10308.0823 6859.5536 92.4746 -81346.4160 627.7505 0.0000 0.0000 24704.8585 -36847.7721 313.9526 -61552.6306 -36666.9347 312.0742 -111.3928 -70.6694 350610.1087 -5.7194 -6.2575 PRESSURE: 45421000 352.833 155.323 272.814 155.323 -211.73 -31.1531 272.814 -31.1531 -48.3924 GPRESSURE: 45421000 354.692 0.913572 227.176 272.142 -90.317 12.6005 290.199 -30.1834 -98.7126 PRESSAVG: 45421000 -7.67737 43.0149 -93.8844 43.0149 18.8898 -7.96257 -93.8844 -7.96257 -2.59643 GPRESSAVG: 45421000 -7.86387 46.4397 -92.7923 43.0088 20.3383 -8.00882 -93.1026 -7.73993 -3.32261 TIMING: 45421000 CPU: 62458.8, 0.009304/step Wall: 62458.8, 0.009304/step, 11.8342 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45421000 1902.1276 10458.0518 6827.9414 106.6585 -81333.4679 622.6284 0.0000 0.0000 24243.2124 -37172.8478 308.0859 -61416.0601 -36999.9076 310.4289 30.9036 55.2209 350009.8916 2.8720 3.0506 PRESSURE: 45421500 -475.217 -137.549 21.2205 -137.549 -695.576 130.483 21.2205 130.483 -181.919 GPRESSURE: 45421500 -353.803 -37.3602 110.573 -96.0824 -730.734 72.9039 -37.4506 -23.2671 -223.844 PRESSAVG: 45421500 -14.2721 49.8475 27.8165 49.8475 -0.128514 -5.27947 27.8165 -5.27947 -30.9249 GPRESSAVG: 45421500 -14.2112 46.3936 29.3512 51.4599 -0.926933 -6.04623 25.7341 -5.40302 -30.8173 TIMING: 45421500 CPU: 62463.4, 0.00930077/step Wall: 62463.4, 0.00930077/step, 11.8288 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45421500 1907.7140 10364.9497 6886.7517 94.9298 -81135.9976 337.7376 0.0000 0.0000 24442.2583 -37101.6564 310.6154 -61543.9147 -36916.5427 309.8383 -450.9040 -436.1268 351003.3156 -15.1085 -15.3185 LDB: ============= START OF LOAD BALANCING ============== 62467.7 LDB: ============== END OF LOAD BALANCING =============== 62467.7 LDB: =============== DONE WITH MIGRATION ================ 62467.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62468.1 LDB: Largest compute 3083 load 0.045208 is 13.7% of average load 0.329044 LDB: Average compute 0.011200 is 3.4% of average load 0.329044 LDB: TIME 62468.1 LOAD: AVG 0.329044 MAX 0.354249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62468.1 LOAD: AVG 0.329044 MAX 0.354249 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62468.1 LOAD: AVG 0.329044 MAX 0.346539 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62468.1 LDB: =============== DONE WITH MIGRATION ================ 62468.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45422000 -39.79 284.422 -68.6183 284.422 136.443 23.9376 -68.6183 23.9376 -459.301 GPRESSURE: 45422000 91.7794 311.473 114.258 316.115 103.266 40.0967 -93.5791 105.365 -453.555 PRESSAVG: 45422000 -47.6915 33.3463 -7.78363 33.3463 54.2671 -83.6949 -7.78363 -83.6949 18.9396 GPRESSAVG: 45422000 -47.0967 34.3085 -6.58745 33.8425 54.3519 -84.4511 -7.48119 -84.2867 17.32 TIMING: 45422000 CPU: 62468.1, 0.00921339/step Wall: 62468.1, 0.00921339/step, 11.7164 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45422000 1885.1794 10343.5883 6871.6789 93.8289 -81396.8605 464.7542 0.0000 0.0000 24568.2402 -37169.5906 312.2164 -61737.8309 -36990.9126 309.6340 -120.8827 -86.1700 348665.9622 8.5051 8.1917 PRESSURE: 45422500 -444.821 -27.1582 -506.978 -27.1582 89.188 -249.363 -506.978 -249.363 -405.597 GPRESSURE: 45422500 -293.268 -121.416 -457.645 4.6005 -105.382 -373.616 -324.141 -179.692 -249.987 PRESSAVG: 45422500 31.1952 53.0035 18.5713 53.0035 30.7904 12.696 18.5713 12.696 -3.94669 GPRESSAVG: 45422500 30.759 50.2022 19.1199 55.0854 30.6563 13.3443 19.4631 13.565 -3.42401 TIMING: 45422500 CPU: 62472.7, 0.00930535/step Wall: 62472.7, 0.00930535/step, 11.832 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45422500 1898.4081 10331.8174 6801.5915 83.7831 -81268.4477 369.6660 0.0000 0.0000 24282.7614 -37500.4202 308.5885 -61783.1816 -37326.7409 309.4455 -253.7432 -216.2123 350816.0984 19.3463 19.3304 PRESSURE: 45423000 -233.672 -331.536 124.274 -331.536 -407.692 -122.708 124.274 -122.708 -326.294 GPRESSURE: 45423000 -237.534 -368.449 -6.7573 -112.629 -314.887 -12.5463 -99.6585 -185.187 -376.544 PRESSAVG: 45423000 -49.6986 -18.9447 50.3538 -18.9447 27.0324 17.9539 50.3538 17.9539 5.09077 GPRESSAVG: 45423000 -50.5284 -19.2842 46.8802 -17.8881 26.238 19.1752 49.2002 16.8714 5.46788 TIMING: 45423000 CPU: 62477.3, 0.0092493/step Wall: 62477.3, 0.0092493/step, 11.7595 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45423000 1907.3908 10380.7327 6846.3041 86.7342 -81023.2878 355.1505 0.0000 0.0000 24249.8071 -37197.1684 308.1697 -61446.9755 -37020.9772 309.3269 -322.5527 -309.6549 349896.0658 -5.8585 -6.2742 LDB: ============= START OF LOAD BALANCING ============== 62482.6 LDB: ============== END OF LOAD BALANCING =============== 62482.6 LDB: =============== DONE WITH MIGRATION ================ 62482.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62483 LDB: Largest compute 1040 load 0.043972 is 13.3% of average load 0.329643 LDB: Average compute 0.011238 is 3.4% of average load 0.329643 LDB: TIME 62483 LOAD: AVG 0.329643 MAX 0.356365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62483 LOAD: AVG 0.329643 MAX 0.356365 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62483 LOAD: AVG 0.329643 MAX 0.346341 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62483 LDB: =============== DONE WITH MIGRATION ================ 62483 Info: useSync: 1 useProxySync: 0 PRESSURE: 45423500 -24.9863 87.6531 -148.027 87.6531 604.242 644.814 -148.027 644.814 629.261 GPRESSURE: 45423500 42.1517 127.651 -204.792 148.727 545.738 663.171 -12.8969 550.032 609.059 PRESSAVG: 45423500 -14.9735 0.0862837 6.87237 0.0862837 -41.2675 26.042 6.87237 26.042 14.6645 GPRESSAVG: 45423500 -12.7398 0.506117 7.1812 -1.58148 -40.6416 25.2815 7.30705 24.9034 12.2125 TIMING: 45423500 CPU: 62482, 0.00931886/step Wall: 62482, 0.00931886/step, 11.8466 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45423500 1887.7172 10298.7825 6797.4052 81.3777 -81230.9499 552.0174 0.0000 0.0000 24460.4439 -37153.2060 310.8465 -61613.6499 -36980.0369 310.1973 402.8389 398.9830 348535.2916 -13.8588 -13.7230 PRESSURE: 45424000 -44.1267 72.6085 272.518 72.6085 -317.712 -481.967 272.518 -481.967 -159.705 GPRESSURE: 45424000 -7.21413 40.9462 216.174 20.8513 -325.8 -548.837 239.278 -233.119 -134.372 PRESSAVG: 45424000 28.6861 -16.459 11.0932 -16.459 29.8418 67.6986 11.0932 67.6986 -8.32029 GPRESSAVG: 45424000 30.084 -16.1598 10.2495 -14.6336 28.8347 66.1675 10.1078 68.3517 -8.02606 TIMING: 45424000 CPU: 62486.6, 0.00927129/step Wall: 62486.6, 0.00927129/step, 11.7848 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45424000 1960.8622 10431.0851 6842.8156 82.6538 -81402.9562 479.3089 0.0000 0.0000 24255.3357 -37350.8949 308.2400 -61606.2306 -37170.0566 309.2495 -173.8480 -155.7955 348940.6729 16.7359 16.9642 PRESSURE: 45424500 75.9534 182.351 76.8659 182.351 234.287 302.838 76.8659 302.838 -39.7254 GPRESSURE: 45424500 51.6219 166.69 1.33372 90.0635 235.297 312.959 89.6617 337.007 17.2865 PRESSAVG: 45424500 -25.4641 8.77708 53.995 8.77708 -6.53115 -2.55782 53.995 -2.55782 -0.00156626 GPRESSAVG: 45424500 -24.782 10.042 53.6051 7.47497 -5.63848 -1.51691 54.9782 -2.26741 -0.962645 TIMING: 45424500 CPU: 62491.3, 0.00928196/step Wall: 62491.3, 0.00928196/step, 11.7971 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45424500 1949.6845 10482.5263 6900.3226 90.9387 -81539.5420 501.0297 0.0000 0.0000 24477.3327 -37137.7075 311.0611 -61615.0402 -36944.7692 310.6377 90.1718 101.4017 347932.3489 -10.6656 -10.4611 LDB: ============= START OF LOAD BALANCING ============== 62497.4 LDB: ============== END OF LOAD BALANCING =============== 62497.4 LDB: =============== DONE WITH MIGRATION ================ 62497.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62497.8 LDB: Largest compute 3083 load 0.043548 is 13.2% of average load 0.330705 LDB: Average compute 0.011309 is 3.4% of average load 0.330705 LDB: TIME 62497.8 LOAD: AVG 0.330705 MAX 0.358209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62497.8 LOAD: AVG 0.330705 MAX 0.358209 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62497.8 LOAD: AVG 0.330705 MAX 0.348569 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62497.8 LDB: =============== DONE WITH MIGRATION ================ 62497.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45425000 WRITING COORDINATES TO RESTART FILE AT STEP 45425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45425000 72.252 -156.566 -71.8814 -156.566 36.5219 -60.0939 -71.8814 -60.0939 301.284 GPRESSURE: 45425000 85.2568 -104.709 -97.3528 -242.149 -71.1416 -79.338 -234.65 -31.8713 374.466 PRESSAVG: 45425000 23.6529 -4.298 7.9254 -4.298 -29.3005 29.6791 7.9254 29.6791 -0.10293 GPRESSAVG: 45425000 23.6898 -8.14804 8.44297 -3.29581 -28.7357 29.918 6.28847 29.3372 1.21106 TIMING: 45425000 CPU: 62495.9, 0.00932549/step Wall: 62495.9, 0.00932549/step, 11.8511 hours remaining, 3914.324219 MB of memory 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 1923.6803 10602.7124 6866.1519 91.8268 -81060.5107 212.2718 0.0000 0.0000 24466.0538 -36897.8137 310.9178 -61363.8675 -36715.2736 311.2951 136.6860 129.5272 348719.8483 -1.9168 -1.2783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45425000 PRESSURE: 45425500 -82.6632 51.0393 -551.093 51.0393 -353.719 39.9224 -551.093 39.9224 231.555 GPRESSURE: 45425500 -60.53 168.168 -475.766 -21.2202 -350.057 60.6664 -566.44 370.283 232.954 PRESSAVG: 45425500 -1.86808 -31.2043 -20.3146 -31.2043 59.5676 25.1831 -20.3146 25.1831 5.74885 GPRESSAVG: 45425500 -3.09744 -29.1996 -20.3592 -30.8149 60.8279 22.7995 -20.2554 24.9758 6.11507 TIMING: 45425500 CPU: 62500.5, 0.00921325/step Wall: 62500.5, 0.00921325/step, 11.7072 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45425500 1934.9488 10531.9983 6869.5031 80.1798 -81441.4576 646.6682 0.0000 0.0000 24526.3315 -36851.8278 311.6838 -61378.1593 -36684.6054 311.2753 -68.2756 -59.2109 350108.0896 21.1495 21.2818 PRESSURE: 45426000 95.5785 -0.523026 60.0013 -0.523026 369.89 358.896 60.0013 358.896 -31.2209 GPRESSURE: 45426000 73.758 -5.22228 -58.2412 -49.0083 339.503 396.665 153.91 336.501 42.4209 PRESSAVG: 45426000 15.8587 -19.1184 18.4203 -19.1184 1.57881 1.04503 18.4203 1.04503 -16.9223 GPRESSAVG: 45426000 14.7175 -18.1488 16.8694 -19.2731 2.20012 1.46783 17.5759 0.940226 -16.041 TIMING: 45426000 CPU: 62505.2, 0.00923042/step Wall: 62505.2, 0.00923043/step, 11.7278 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45426000 1907.1771 10469.4459 6865.3396 86.6789 -81500.3412 566.9433 0.0000 0.0000 24352.2877 -37252.4687 309.4720 -61604.7564 -37085.8267 310.9642 144.7493 151.8941 350117.9348 0.1717 0.2922 PRESSURE: 45426500 -150.123 -76.1617 -80.717 -76.1617 -91.4467 -152.185 -80.717 -152.185 -931.082 GPRESSURE: 45426500 -184.39 -7.81984 24.0712 -159.549 -77.204 -221.133 -190.912 -69.6786 -797.941 PRESSAVG: 45426500 -50.3619 -43.975 -25.8257 -43.975 30.771 13.4996 -25.8257 13.4996 -1.6806 GPRESSAVG: 45426500 -49.5316 -44.6623 -25.1291 -44.616 31.6698 14.5413 -27.2676 13.1542 -1.42686 TIMING: 45426500 CPU: 62509.8, 0.00928492/step Wall: 62509.8, 0.00928492/step, 11.7957 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45426500 1848.0875 10449.2042 6850.3374 93.8875 -81170.8747 526.5926 0.0000 0.0000 24211.7250 -37191.0405 307.6858 -61402.7655 -37016.8108 308.7606 -390.8840 -353.1781 349871.2800 -7.0905 -6.4295 LDB: ============= START OF LOAD BALANCING ============== 62512.3 LDB: ============== END OF LOAD BALANCING =============== 62512.3 LDB: =============== DONE WITH MIGRATION ================ 62512.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62512.6 LDB: Largest compute 3083 load 0.045116 is 13.8% of average load 0.327233 LDB: Average compute 0.011219 is 3.4% of average load 0.327233 LDB: TIME 62512.6 LOAD: AVG 0.327233 MAX 0.353407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62512.6 LOAD: AVG 0.327233 MAX 0.353407 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62512.6 LOAD: AVG 0.327233 MAX 0.344546 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62512.6 LDB: =============== DONE WITH MIGRATION ================ 62512.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45427000 -196.702 331.471 103.055 331.471 24.5389 -21.2796 103.055 -21.2796 -367.15 GPRESSURE: 45427000 -192.073 481.027 137.509 116.96 27.9529 -6.87065 -251.868 -73.0039 -293.116 PRESSAVG: 45427000 -73.027 11.2906 -58.4884 11.2906 56.9255 -54.5075 -58.4884 -54.5075 -20.3518 GPRESSAVG: 45427000 -72.9649 11.3549 -59.6614 10.9163 55.8795 -55.3979 -57.5304 -54.0828 -19.3165 TIMING: 45427000 CPU: 62514.4, 0.0092453/step Wall: 62514.4, 0.0092453/step, 11.7441 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45427000 1918.8887 10486.5732 6783.0795 88.3365 -81586.1088 698.0206 0.0000 0.0000 24429.2207 -37181.9897 310.4497 -61611.2104 -37001.1124 310.1516 -179.7711 -152.4118 350949.1190 -12.1511 -12.1340 PRESSURE: 45427500 -364.278 441.669 -178.776 441.669 493.43 222.404 -178.776 222.404 -402.175 GPRESSURE: 45427500 -242.019 272.874 -221.315 329.279 418.584 299.409 -191.509 218.021 -358.468 PRESSAVG: 45427500 2.82826 30.0179 -39.9062 30.0179 -1.41455 -72.8966 -39.9062 -72.8966 -10.8341 GPRESSAVG: 45427500 1.43644 31.5464 -40.0633 28.1745 -1.6108 -73.0669 -39.6276 -72.6402 -10.7601 TIMING: 45427500 CPU: 62519, 0.00918885/step Wall: 62519, 0.00918885/step, 11.6711 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45427500 1914.0739 10564.3216 6791.8369 95.5986 -81645.6645 607.3589 0.0000 0.0000 24311.7243 -37360.7504 308.9566 -61672.4747 -37183.3146 308.9237 -91.0077 -60.6344 349668.4543 -3.1401 -3.6448 PRESSURE: 45428000 -312.119 -15.4942 -151.573 -15.4942 -829.135 133.185 -151.573 133.185 -417.673 GPRESSURE: 45428000 -245.475 -23.3907 -61.5862 48.4366 -654.802 26.8617 -273.064 190.485 -624.859 PRESSAVG: 45428000 -35.9623 -5.6028 0.455102 -5.6028 15.3492 -4.42192 0.455102 -4.42192 4.67101 GPRESSAVG: 45428000 -36.6425 -6.29046 -0.897964 -3.57138 15.739 -3.40072 0.211015 -3.24047 2.88231 TIMING: 45428000 CPU: 62523.6, 0.00920672/step Wall: 62523.6, 0.00920672/step, 11.6925 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45428000 1935.2665 10489.4086 6836.7905 89.0256 -81412.5470 332.8576 0.0000 0.0000 24192.7144 -37536.4837 307.4442 -61729.1981 -37361.7296 309.0423 -519.6425 -508.3787 349291.2234 -5.3140 -6.0071 LDB: ============= START OF LOAD BALANCING ============== 62527 LDB: ============== END OF LOAD BALANCING =============== 62527 LDB: =============== DONE WITH MIGRATION ================ 62527 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62527.4 LDB: Largest compute 454 load 0.044822 is 13.7% of average load 0.328274 LDB: Average compute 0.011196 is 3.4% of average load 0.328274 LDB: TIME 62527.4 LOAD: AVG 0.328274 MAX 0.35513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62527.4 LOAD: AVG 0.328274 MAX 0.35513 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62527.4 LOAD: AVG 0.328274 MAX 0.345932 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62527.4 LDB: =============== DONE WITH MIGRATION ================ 62527.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45428500 -150.449 -221.686 197.897 -221.686 144.024 -145.964 197.897 -145.964 341.169 GPRESSURE: 45428500 -14.696 -334.982 269.109 -244.72 131.618 -195.164 111.146 -239.302 290.572 PRESSAVG: 45428500 -34.6638 11.2862 -2.62898 11.2862 17.6178 -11.1118 -2.62898 -11.1118 11.2277 GPRESSAVG: 45428500 -34.5978 12.2561 -1.36604 10.8016 17.3959 -11.5219 -3.14499 -11.512 13.0579 TIMING: 45428500 CPU: 62528.2, 0.00921363/step Wall: 62528.2, 0.00921363/step, 11.7 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45428500 1898.7292 10491.4501 6862.9680 96.5021 -81299.1427 358.8938 0.0000 0.0000 24321.3530 -37269.2466 309.0789 -61590.5996 -37094.9749 308.5420 111.5811 135.8315 350027.5442 -1.9394 -1.3813 PRESSURE: 45429000 -770.033 167.239 298.107 167.239 22.4454 -260.083 298.107 -260.083 -121.916 GPRESSURE: 45429000 -688.34 151.557 344.534 270.362 6.60683 -255.337 350.753 -213.282 -149.769 PRESSAVG: 45429000 -61.5336 -27.2707 -10.8813 -27.2707 73.8302 9.06743 -10.8813 9.06743 14.531 GPRESSAVG: 45429000 -63.4844 -26.7298 -10.8918 -27.2609 74.1656 8.31625 -10.8895 8.57703 13.8841 TIMING: 45429000 CPU: 62532.9, 0.00926067/step Wall: 62532.9, 0.00926067/step, 11.7585 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45429000 2007.2731 10509.9552 6846.1384 98.1193 -81466.1587 474.5177 0.0000 0.0000 24264.5800 -37265.5751 308.3574 -61530.1551 -37096.9082 309.4754 -289.8348 -277.1674 349971.0879 8.9425 8.1884 PRESSURE: 45429500 169.175 12.5852 204.756 12.5852 253.008 -174.823 204.756 -174.823 887.743 GPRESSURE: 45429500 162.069 -13.2114 261.848 -35.1617 314.598 -134.378 310.882 -419.22 929.884 PRESSAVG: 45429500 10.7521 19.4214 -19.3469 19.4214 21.9213 -66.9565 -19.3469 -66.9565 -28.2795 GPRESSAVG: 45429500 8.45735 18.0603 -18.0202 20.2127 23.3048 -68.8295 -18.3152 -66.9718 -27.5187 TIMING: 45429500 CPU: 62537.5, 0.00922217/step Wall: 62537.5, 0.00922217/step, 11.7083 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45429500 1948.8913 10426.8610 6858.0230 82.6979 -81624.5679 511.0821 0.0000 0.0000 24353.9438 -37443.0688 309.4931 -61797.0125 -37260.1273 309.6975 436.6422 468.8507 349651.1060 1.4647 1.4145 LDB: ============= START OF LOAD BALANCING ============== 62541.8 LDB: ============== END OF LOAD BALANCING =============== 62541.8 LDB: =============== DONE WITH MIGRATION ================ 62541.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62542.1 LDB: Largest compute 3083 load 0.045415 is 13.8% of average load 0.329788 LDB: Average compute 0.011238 is 3.4% of average load 0.329788 LDB: TIME 62542.1 LOAD: AVG 0.329788 MAX 0.361643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62542.2 LOAD: AVG 0.329788 MAX 0.361643 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62542.2 LOAD: AVG 0.329788 MAX 0.347345 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62542.2 LDB: =============== DONE WITH MIGRATION ================ 62542.2 Info: useSync: 1 useProxySync: 0 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 -347.821 -267.233 -85.6534 -267.233 121.463 -11.4803 -85.6534 -11.4803 833.975 GPRESSURE: 45430000 -375.985 -54.4991 -209.769 -339.454 164.656 -145.356 -69.9029 -108.036 814.476 PRESSAVG: 45430000 -24.2127 73.8132 22.1756 73.8132 -8.47305 -78.2766 22.1756 -78.2766 16.0147 GPRESSAVG: 45430000 -24.6279 75.1476 21.6731 74.031 -7.80961 -78.1997 21.6929 -76.8993 16.1719 TIMING: 45430000 CPU: 62542.1, 0.00928838/step Wall: 62542.1, 0.00928838/step, 11.7911 hours remaining, 3914.324219 MB of memory 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 1906.4472 10400.7410 6861.2050 93.9630 -81716.6225 727.1798 0.0000 0.0000 24369.8709 -37357.2156 309.6955 -61727.0865 -37178.5168 308.0189 202.5388 201.0487 349253.3585 -5.5570 -5.4219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45430000 PRESSURE: 45430500 -382.398 148.97 -93.4496 148.97 -328.372 135.638 -93.4496 135.638 178.61 GPRESSURE: 45430500 -294.455 178.917 -225.378 302.143 -376.363 448.221 -88.3222 202.206 159.756 PRESSAVG: 45430500 -38.6324 60.3723 26.0696 60.3723 80.8334 9.88303 26.0696 9.88303 -23.1345 GPRESSAVG: 45430500 -39.4137 58.5186 28.1491 60.2787 80.281 8.39189 24.7618 11.5438 -23.2994 TIMING: 45430500 CPU: 62546.7, 0.00921841/step Wall: 62546.7, 0.00921841/step, 11.701 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45430500 1944.5167 10495.8978 6849.2887 95.8057 -81645.8568 638.7311 0.0000 0.0000 24500.4886 -37121.1281 311.3554 -61621.6167 -36938.6294 309.5880 -177.3866 -170.3539 350022.3421 6.3555 5.8559 PRESSURE: 45431000 265.186 -143.978 458.474 -143.978 -135.029 -130.828 458.474 -130.828 308.689 GPRESSURE: 45431000 242.015 -213.992 398.509 -149.344 -28.4822 -152.943 316.026 -291.547 288.54 PRESSAVG: 45431000 -107.397 -36.2057 29.3466 -36.2057 48.7642 7.5988 29.3466 7.5988 14.176 GPRESSAVG: 45431000 -107.968 -35.4792 27.8941 -35.2075 50.0069 7.45792 27.9153 7.85137 13.3379 TIMING: 45431000 CPU: 62551.3, 0.00921043/step Wall: 62551.3, 0.00921043/step, 11.6896 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45431000 1842.6923 10652.6039 6864.9216 91.5143 -81502.1261 574.2808 0.0000 0.0000 24430.2655 -37045.8477 310.4630 -61476.1131 -36870.9070 310.6581 146.2823 167.3575 350192.7856 -14.8189 -14.8743 LDB: ============= START OF LOAD BALANCING ============== 62556.5 LDB: ============== END OF LOAD BALANCING =============== 62556.5 LDB: =============== DONE WITH MIGRATION ================ 62556.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62556.9 LDB: Largest compute 3083 load 0.046774 is 14.2% of average load 0.329424 LDB: Average compute 0.011237 is 3.4% of average load 0.329424 LDB: TIME 62556.9 LOAD: AVG 0.329424 MAX 0.352476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62556.9 LOAD: AVG 0.329424 MAX 0.352476 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62556.9 LOAD: AVG 0.329424 MAX 0.347143 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62556.9 LDB: =============== DONE WITH MIGRATION ================ 62556.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45431500 471.392 33.3654 -226.473 33.3654 357.274 17.2273 -226.473 17.2273 -198.623 GPRESSURE: 45431500 651.12 75.9479 -284.257 9.4147 314.496 -77.0702 -191.412 -63.9569 -322.918 PRESSAVG: 45431500 -57.8901 -60.1929 51.6678 -60.1929 61.2247 -7.39723 51.6678 -7.39723 20.0167 GPRESSAVG: 45431500 -57.1895 -61.6418 50.6293 -58.8185 62.7313 -6.66826 52.7115 -7.96208 19.8626 TIMING: 45431500 CPU: 62555.9, 0.00923756/step Wall: 62555.9, 0.00923756/step, 11.7227 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45431500 1893.4347 10499.8167 6843.6600 80.9295 -81375.3137 599.5192 0.0000 0.0000 24481.4488 -36976.5048 311.1134 -61457.9536 -36791.2366 310.0782 210.0145 214.2326 349953.3896 7.7838 8.4681 PRESSURE: 45432000 238.762 -135.175 -157.44 -135.175 -204.66 -488.986 -157.44 -488.986 548.492 GPRESSURE: 45432000 260.107 -113.525 -117.523 -412.168 -120.689 -310.384 -3.23417 -390.512 580.176 PRESSAVG: 45432000 51.4614 -33.6256 -60.3267 -33.6256 -69.7173 19.2425 -60.3267 19.2425 17.0317 GPRESSAVG: 45432000 50.4349 -33.6245 -59.331 -33.7145 -69.1468 18.7622 -59.7417 20.0105 17.9779 TIMING: 45432000 CPU: 62560.5, 0.00917064/step Wall: 62560.5, 0.00917063/step, 11.6365 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45432000 1886.9711 10517.8544 6836.0741 88.1059 -81472.0872 727.6354 0.0000 0.0000 24406.2200 -37009.2262 310.1574 -61415.4463 -36836.7733 309.4418 194.1984 239.8647 350287.4402 -0.4081 -0.2447 PRESSURE: 45432500 -147.434 172.701 304.011 172.701 -41.1518 93.8714 304.011 93.8714 240.235 GPRESSURE: 45432500 -148.018 25.9163 295.196 134.067 70.3151 240.249 352.229 -40.7769 191.875 PRESSAVG: 45432500 36.2855 39.5535 -11.9961 39.5535 24.3506 26.8475 -11.9961 26.8475 24.3206 GPRESSAVG: 45432500 35.5238 39.8556 -12.8988 41.5012 23.6189 27.5137 -12.387 24.82 24.5331 TIMING: 45432500 CPU: 62565.1, 0.00925008/step Wall: 62565.1, 0.00925008/step, 11.736 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45432500 1897.8701 10336.1725 6882.9710 88.5641 -81362.7246 547.2984 0.0000 0.0000 24633.5284 -36976.3202 313.0461 -61609.8486 -36810.8111 310.3749 17.2165 38.0573 349448.9327 28.3189 27.8919 LDB: ============= START OF LOAD BALANCING ============== 62571.3 LDB: ============== END OF LOAD BALANCING =============== 62571.3 LDB: =============== DONE WITH MIGRATION ================ 62571.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62571.7 LDB: Largest compute 3083 load 0.045502 is 13.8% of average load 0.328589 LDB: Average compute 0.011220 is 3.4% of average load 0.328589 LDB: TIME 62571.7 LOAD: AVG 0.328589 MAX 0.352855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62571.7 LOAD: AVG 0.328589 MAX 0.352855 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62571.7 LOAD: AVG 0.328589 MAX 0.345631 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62571.7 LDB: =============== DONE WITH MIGRATION ================ 62571.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45433000 27.6315 -222.162 200.175 -222.162 -292.55 -135.329 200.175 -135.329 -521.24 GPRESSURE: 45433000 40.0959 -107.022 197.738 -165.617 -343.011 -185.232 208.128 -200.192 -431.84 PRESSAVG: 45433000 13.0702 -25.7494 9.48223 -25.7494 -8.13221 2.90315 9.48223 2.90315 -37.3225 GPRESSAVG: 45433000 12.3525 -24.0341 11.2931 -26.5425 -6.44819 3.10611 8.78851 2.57424 -35.5442 TIMING: 45433000 CPU: 62569.8, 0.0093023/step Wall: 62569.8, 0.0093023/step, 11.801 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45433000 1838.4118 10590.3571 6862.4477 97.6408 -81000.3562 353.6587 0.0000 0.0000 24208.7044 -37049.1358 307.6474 -61257.8402 -36883.5005 309.6320 -262.0528 -244.9183 350888.8861 -10.7948 -9.8799 PRESSURE: 45433500 -782.221 442.814 -160.879 442.814 -614.948 -145.648 -160.879 -145.648 -6.01962 GPRESSURE: 45433500 -729.29 305.635 -150.231 400.718 -473.322 -149.705 -264.26 32.3963 -95.3178 PRESSAVG: 45433500 -68.8509 0.154759 48.4247 0.154759 36.4147 -3.24994 48.4247 -3.24994 4.50539 GPRESSAVG: 45433500 -69.7857 -0.359488 46.5077 0.524122 36.9383 -4.24025 49.0545 -2.52442 2.98225 TIMING: 45433500 CPU: 62574.4, 0.00924828/step Wall: 62574.4, 0.00924828/step, 11.7312 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45433500 1914.2560 10511.0944 6803.7975 84.1197 -81096.7820 401.3445 0.0000 0.0000 24358.2182 -37023.9515 309.5474 -61382.1697 -36836.9479 309.6761 -467.7296 -432.6432 350110.3153 -9.3103 -9.9550 PRESSURE: 45434000 -489.916 -58.9312 -334.472 -58.9312 -303.027 254.975 -334.472 254.975 570.617 GPRESSURE: 45434000 -324.663 -22.2988 -378.235 117.539 -374.694 153.359 -299.481 276.137 554.824 PRESSAVG: 45434000 -25.3963 -29.4835 23.3728 -29.4835 43.925 1.07149 23.3728 1.07149 22.0946 GPRESSAVG: 45434000 -24.122 -28.1776 23.3278 -28.775 42.7724 3.59379 22.581 0.267285 23.0813 TIMING: 45434000 CPU: 62579.1, 0.00931567/step Wall: 62579.1, 0.00931567/step, 11.8154 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45434000 1930.6175 10453.3142 6776.6600 80.5055 -81291.0798 613.4102 0.0000 0.0000 24572.1657 -36864.4067 312.2663 -61436.5724 -36695.8652 311.1746 -74.1088 -48.1776 349331.7292 13.5411 13.9106 PRESSURE: 45434500 -208.897 79.6968 76.8192 79.6968 -259.582 -256.427 76.8192 -256.427 -129.122 GPRESSURE: 45434500 -147.469 110.287 -18.8407 154.027 -217.933 -333.671 -6.82723 -293.942 -121.575 PRESSAVG: 45434500 18.7704 -18.077 92.6755 -18.077 -2.9682 -7.45615 92.6755 -7.45615 -3.72406 GPRESSAVG: 45434500 18.9417 -16.0572 93.5943 -17.9508 -3.06893 -7.90321 93.2361 -8.24147 -5.50967 TIMING: 45434500 CPU: 62583.8, 0.00936134/step Wall: 62583.8, 0.00936134/step, 11.872 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45434500 1879.3606 10410.7851 6875.9887 99.1585 -81160.7323 359.5645 0.0000 0.0000 24535.2432 -37000.6317 311.7971 -61535.8749 -36806.1749 310.7063 -199.2005 -162.3258 349738.1585 4.0260 3.4544 LDB: ============= START OF LOAD BALANCING ============== 62586.2 LDB: ============== END OF LOAD BALANCING =============== 62586.2 LDB: =============== DONE WITH MIGRATION ================ 62586.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62586.6 LDB: Largest compute 3083 load 0.045696 is 13.9% of average load 0.328607 LDB: Average compute 0.011226 is 3.4% of average load 0.328607 LDB: TIME 62586.6 LOAD: AVG 0.328607 MAX 0.359403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62586.6 LOAD: AVG 0.328607 MAX 0.359403 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62586.6 LOAD: AVG 0.328607 MAX 0.346162 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62586.6 LDB: =============== DONE WITH MIGRATION ================ 62586.6 Info: useSync: 1 useProxySync: 0 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 -287.542 101.12 -206.85 101.12 4.65071 387.711 -206.85 387.711 -1043.4 GPRESSURE: 45435000 -303.011 162.996 -167.845 -126.043 -11.9345 246.796 -209.425 437.979 -967.09 PRESSAVG: 45435000 -45.3898 3.96164 8.19244 3.96164 49.2073 -34.7546 8.19244 -34.7546 11.3309 GPRESSAVG: 45435000 -46.2766 3.55816 8.4238 5.13611 48.6129 -35.8533 7.19603 -34.2603 11.1969 TIMING: 45435000 CPU: 62588.4, 0.00925924/step Wall: 62588.4, 0.00925924/step, 11.7412 hours remaining, 3914.324219 MB of memory 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 1894.1633 10582.4280 6859.9865 95.4760 -81214.8834 327.9665 0.0000 0.0000 24481.3344 -36973.5286 311.1120 -61454.8630 -36792.9233 310.6144 -442.0967 -427.3454 350502.8933 5.0495 4.5111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45435000 PRESSURE: 45435500 174.875 -154.647 -44.7203 -154.647 -281.952 277.334 -44.7203 277.334 572.651 GPRESSURE: 45435500 134.583 -104.751 -95.9723 -253.85 -197.024 264.174 50.0919 278.486 603.026 PRESSAVG: 45435500 4.0615 -14.2721 40.3137 -14.2721 -10.0234 -2.05276 40.3137 -2.05276 17.2639 GPRESSAVG: 45435500 5.11782 -14.5921 40.4834 -13.0155 -7.85953 -3.68099 40.3884 -0.109254 16.9463 TIMING: 45435500 CPU: 62593, 0.00923693/step Wall: 62593, 0.00923693/step, 11.7117 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45435500 1926.3554 10400.4981 6887.5015 77.1687 -81367.0854 545.0711 0.0000 0.0000 24374.9734 -37155.5172 309.7603 -61530.4906 -36975.6359 310.5995 155.1915 180.1951 349481.4013 3.7673 4.7349 PRESSURE: 45436000 175.343 325.575 -25.4298 325.575 630.264 143.301 -25.4298 143.301 202.315 GPRESSURE: 45436000 193.897 198.944 -9.94967 305.919 679.526 67.4339 120.685 -47.1603 114.859 PRESSAVG: 45436000 -22.6411 6.95238 -45.6863 6.95238 69.3835 122.472 -45.6863 122.472 5.5937 GPRESSAVG: 45436000 -20.9916 7.22143 -44.9771 6.52933 69.0161 123.943 -45.2023 120.386 6.41845 TIMING: 45436000 CPU: 62597.6, 0.00924604/step Wall: 62597.6, 0.00924604/step, 11.7219 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45436000 1949.9175 10524.3363 6899.6909 90.8992 -81494.7701 742.7556 0.0000 0.0000 24461.1004 -36826.0702 310.8548 -61287.1706 -36652.8584 310.4493 335.9739 329.4273 350181.3235 17.4454 18.1477 LDB: ============= START OF LOAD BALANCING ============== 62601 LDB: ============== END OF LOAD BALANCING =============== 62601 LDB: =============== DONE WITH MIGRATION ================ 62601 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62601.4 LDB: Largest compute 1040 load 0.043327 is 13.2% of average load 0.327717 LDB: Average compute 0.011203 is 3.4% of average load 0.327717 LDB: TIME 62601.4 LOAD: AVG 0.327717 MAX 0.355837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62601.4 LOAD: AVG 0.327717 MAX 0.355837 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62601.4 LOAD: AVG 0.327717 MAX 0.345477 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62601.4 LDB: =============== DONE WITH MIGRATION ================ 62601.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45436500 -52.5242 459.523 -460.953 459.523 79.9768 62.7716 -460.953 62.7716 164.849 GPRESSURE: 45436500 123.568 500.137 -450.136 443.04 -65.6274 85.4011 -395.308 49.5074 189.125 PRESSAVG: 45436500 20.8258 30.4969 -4.50173 30.4969 10.6048 10.5933 -4.50173 10.5933 -22.3887 GPRESSAVG: 45436500 20.4925 30.623 -4.37941 30.9341 9.8201 7.83965 -4.38235 11.3799 -23.7252 TIMING: 45436500 CPU: 62602.3, 0.00925055/step Wall: 62602.3, 0.00925056/step, 11.7264 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45436500 1898.8602 10468.7334 6876.9775 98.0650 -81010.3130 516.7911 0.0000 0.0000 24516.4175 -36634.4683 311.5578 -61150.8857 -36448.2386 311.7477 64.1005 82.3553 350488.2838 3.0140 2.1958 PRESSURE: 45437000 106.9 -97.9509 -245.489 -97.9509 -281.202 0.552555 -245.489 0.552555 -402.636 GPRESSURE: 45437000 124.866 -160.779 -132.042 -145.879 -402.736 9.09601 -211.255 -165.499 -322.911 PRESSAVG: 45437000 35.6254 50.2897 3.64949 50.2897 -45.8524 -48.5348 3.64949 -48.5348 -32.1425 GPRESSAVG: 45437000 34.821 49.6538 2.71214 49.0772 -44.4354 -48.2262 4.92029 -47.3035 -31.0771 TIMING: 45437000 CPU: 62606.9, 0.00922327/step Wall: 62606.9, 0.00922327/step, 11.6905 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45437000 2002.2174 10527.2079 6895.4208 96.7892 -81220.9592 640.9669 0.0000 0.0000 24419.4415 -36638.9156 310.3254 -61058.3570 -36470.2230 311.9287 -192.3128 -200.2600 350939.3662 -14.1232 -13.5638 PRESSURE: 45437500 0.220204 197.906 524.35 197.906 -40.0165 -112.919 524.35 -112.919 248.709 GPRESSURE: 45437500 -28.6676 166.311 501.549 297.711 -52.0275 -13.5884 433.392 -109.954 298.485 PRESSAVG: 45437500 -18.4751 56.4639 76.7307 56.4639 27.359 -0.549965 76.7307 -0.549965 -8.2231 GPRESSAVG: 45437500 -19.8025 57.9783 76.1155 57.6704 26.3997 2.44877 77.8078 -0.45161 -8.1271 TIMING: 45437500 CPU: 62611.5, 0.0092223/step Wall: 62611.5, 0.0092223/step, 11.688 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45437500 2018.5986 10432.4186 6892.0409 85.8547 -81638.6779 825.3468 0.0000 0.0000 24446.5315 -36937.8869 310.6697 -61384.4184 -36754.7837 311.8970 69.6377 72.5966 351014.8307 0.2203 -0.5100 LDB: ============= START OF LOAD BALANCING ============== 62615.8 LDB: ============== END OF LOAD BALANCING =============== 62615.8 LDB: =============== DONE WITH MIGRATION ================ 62615.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62616.2 LDB: Largest compute 3084 load 0.046191 is 14.1% of average load 0.328196 LDB: Average compute 0.011204 is 3.4% of average load 0.328196 LDB: TIME 62616.2 LOAD: AVG 0.328196 MAX 0.352478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62616.2 LOAD: AVG 0.328196 MAX 0.352478 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62616.2 LOAD: AVG 0.328196 MAX 0.345919 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62616.2 LDB: =============== DONE WITH MIGRATION ================ 62616.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45438000 24.7403 388.213 202.403 388.213 344.661 -173.317 202.403 -173.317 419.478 GPRESSURE: 45438000 -38.6495 273.227 155.89 397.696 495.517 -123.923 286.222 -159.922 320.948 PRESSAVG: 45438000 -95.0096 -29.0676 98.2549 -29.0676 83.1828 10.4201 98.2549 10.4201 0.744968 GPRESSAVG: 45438000 -94.0548 -31.0572 98.9869 -29.577 83.8484 7.75502 97.9749 11.506 2.2035 TIMING: 45438000 CPU: 62616.1, 0.00928673/step Wall: 62616.1, 0.00928673/step, 11.7683 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45438000 1959.3750 10467.0612 6862.7836 93.9867 -81647.0330 669.5899 0.0000 0.0000 24541.0935 -37053.1430 311.8714 -61594.2365 -36878.3481 310.4566 262.9598 259.2717 350586.3611 -3.6940 -2.6676 PRESSURE: 45438500 15.6181 263.212 -119.271 263.212 -270.831 -59.2275 -119.271 -59.2275 70.6295 GPRESSURE: 45438500 -61.2817 369.234 -132.722 254.804 -190.566 -29.4342 -86.3473 149.797 168.022 PRESSAVG: 45438500 36.0754 -34.2252 142.999 -34.2252 3.622 -21.4176 142.999 -21.4176 -0.262874 GPRESSAVG: 45438500 36.2267 -34.4687 142.861 -32.0328 4.17823 -20.0221 144.427 -20.9785 -0.40058 TIMING: 45438500 CPU: 62620.8, 0.00927472/step Wall: 62620.8, 0.00927472/step, 11.7518 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45438500 1967.7671 10544.9809 6818.9133 111.2202 -81658.9468 690.5527 0.0000 0.0000 24520.5741 -37004.9384 311.6106 -61525.5125 -36839.0074 312.0968 -61.5278 -27.9420 349028.8668 13.1448 13.3348 PRESSURE: 45439000 4.53237 -10.1815 15.4766 -10.1815 -39.9963 -293.303 15.4766 -293.303 121.753 GPRESSURE: 45439000 -79.1812 -25.5211 11.6029 -152.81 -50.0745 -66.4326 -222.329 -244.058 207.97 PRESSAVG: 45439000 10.571 -30.1448 27.4055 -30.1448 -30.7483 21.6145 27.4055 21.6145 -23.353 GPRESSAVG: 45439000 10.0415 -29.459 29.4543 -31.7608 -30.9349 21.0378 25.8193 21.601 -22.8404 TIMING: 45439000 CPU: 62625.4, 0.00928277/step Wall: 62625.4, 0.00928277/step, 11.7608 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45439000 1922.6196 10514.9587 6847.4621 96.6063 -81722.6965 695.3139 0.0000 0.0000 24510.0721 -37135.6638 311.4772 -61645.7360 -36953.1519 310.7526 28.7631 26.2381 349961.8502 -14.5101 -14.5780 LDB: ============= START OF LOAD BALANCING ============== 62630.7 LDB: ============== END OF LOAD BALANCING =============== 62630.7 LDB: =============== DONE WITH MIGRATION ================ 62630.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62631 LDB: Largest compute 3083 load 0.044483 is 13.5% of average load 0.328458 LDB: Average compute 0.011235 is 3.4% of average load 0.328458 LDB: TIME 62631 LOAD: AVG 0.328458 MAX 0.354468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62631 LOAD: AVG 0.328458 MAX 0.354468 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62631 LOAD: AVG 0.328458 MAX 0.346282 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62631 LDB: =============== DONE WITH MIGRATION ================ 62631.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45439500 -12.1819 457.727 121.862 457.727 -250.968 45.8406 121.862 45.8406 -94.0118 GPRESSURE: 45439500 -89.2643 216.283 67.8801 213.257 -114.965 50.4674 -20.7414 -48.0863 -90.6906 PRESSAVG: 45439500 17.5753 -37.1897 88.0328 -37.1897 -37.697 26.4803 88.0328 26.4803 -0.62146 GPRESSAVG: 45439500 18.1609 -35.6943 86.9574 -36.8669 -37.3163 25.9341 90.1721 26.786 -1.77646 TIMING: 45439500 CPU: 62630.1, 0.0093451/step Wall: 62630.1, 0.0093451/step, 11.8384 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45439500 1955.5663 10426.2788 6833.9608 84.8423 -81768.9550 760.2142 0.0000 0.0000 24393.1144 -37314.9782 309.9909 -61708.0926 -37133.0764 309.2170 -119.0538 -98.3065 349420.2151 -6.9144 -6.9773 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 62.9243 31.5765 83.7594 31.5765 339.202 -109.228 83.7594 -109.228 535.869 GPRESSURE: 45440000 78.8553 128.753 127.646 154.645 447.356 -42.5326 2.73412 -232.466 508.485 PRESSAVG: 45440000 16.9747 -23.6125 -7.85025 -23.6125 -9.45748 -9.59843 -7.85025 -9.59843 17.2121 GPRESSAVG: 45440000 18.8799 -24.4874 -8.69524 -21.401 -9.99258 -8.73276 -9.3903 -10.1943 15.9175 TIMING: 45440000 CPU: 62634.7, 0.00927253/step Wall: 62634.7, 0.00927253/step, 11.7452 hours remaining, 3914.324219 MB of memory 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 1867.8884 10444.1746 6870.3623 93.9757 -81527.5544 776.5361 0.0000 0.0000 24325.7412 -37148.8760 309.1347 -61474.6172 -36971.1432 309.6367 312.6649 344.8988 348504.3012 8.2431 8.2683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45440000 PRESSURE: 45440500 111.35 231.969 159.474 231.969 -21.6135 35.045 159.474 35.045 -78.6898 GPRESSURE: 45440500 142.393 204.945 261.168 146.264 -66.3017 -44.738 229.903 200.357 -41.0873 PRESSAVG: 45440500 60.7047 -10.5691 25.4529 -10.5691 -26.6547 -8.55078 25.4529 -8.55078 10.3187 GPRESSAVG: 45440500 59.1603 -9.47263 23.5166 -12.0565 -27.359 -8.79672 26.1154 -8.45614 10.648 TIMING: 45440500 CPU: 62639.4, 0.00928088/step Wall: 62639.4, 0.00928088/step, 11.7545 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45440500 1897.8645 10379.5519 6839.8311 79.5988 -81678.5156 625.7720 0.0000 0.0000 24519.1820 -37336.7154 311.5930 -61855.8974 -37154.8784 309.9555 3.6823 11.6682 349215.2063 14.7896 14.1498 LDB: ============= START OF LOAD BALANCING ============== 62645.5 LDB: ============== END OF LOAD BALANCING =============== 62645.5 LDB: =============== DONE WITH MIGRATION ================ 62645.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62645.9 LDB: Largest compute 3084 load 0.042031 is 12.8% of average load 0.329098 LDB: Average compute 0.011226 is 3.4% of average load 0.329098 LDB: TIME 62645.9 LOAD: AVG 0.329098 MAX 0.358034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62645.9 LOAD: AVG 0.329098 MAX 0.358034 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62645.9 LOAD: AVG 0.329098 MAX 0.346466 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62645.9 LDB: =============== DONE WITH MIGRATION ================ 62645.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45441000 433.911 -165.979 386.081 -165.979 309.005 -513.474 386.081 -513.474 -83.1715 GPRESSURE: 45441000 342.977 -252.632 283.798 -388.832 300.917 -519.115 410.971 -419.505 32.8535 PRESSAVG: 45441000 29.6968 -51.5555 62.3235 -51.5555 38.8344 -41.3918 62.3235 -41.3918 2.38495 GPRESSAVG: 45441000 30.1869 -51.9732 61.2835 -48.5963 38.9589 -40.6641 59.8591 -42.9279 3.38067 TIMING: 45441000 CPU: 62644, 0.00931706/step Wall: 62644, 0.00931706/step, 11.799 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45441000 1860.3147 10454.7071 6815.8046 105.1446 -81280.8587 597.6741 0.0000 0.0000 24106.2052 -37341.0085 306.3448 -61447.2137 -37168.5514 309.1432 219.9148 225.5822 348913.2152 23.6387 24.1755 PRESSURE: 45441500 -141.495 224.689 -135.763 224.689 -428.491 -9.1573 -135.763 -9.1573 -424.804 GPRESSURE: 45441500 -140.814 266.702 -128.675 133.4 -292.451 145.021 -127.423 -42.5664 -488.49 PRESSAVG: 45441500 -12.8027 8.36396 22.844 8.36396 -3.13115 -42.9198 22.844 -42.9198 -12.0671 GPRESSAVG: 45441500 -12.3295 8.33992 22.553 8.2133 -3.09801 -43.3085 23.6806 -44.449 -14.6709 TIMING: 45441500 CPU: 62648.6, 0.00922147/step Wall: 62648.6, 0.00922147/step, 11.6767 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45441500 1897.0862 10387.1141 6894.2349 81.2100 -81384.1318 526.0398 0.0000 0.0000 24224.3034 -37374.1433 307.8456 -61598.4467 -37201.6545 308.3922 -331.5965 -307.2516 350157.2406 -9.3337 -10.0328 PRESSURE: 45442000 -289.472 234.957 -68.5226 234.957 -513.513 -555.221 -68.5226 -555.221 317.526 GPRESSURE: 45442000 -329.549 263.118 94.2256 160.525 -347.58 -505.785 -116.549 -385.551 198.051 PRESSAVG: 45442000 -50.1659 43.913 -26.1732 43.913 51.48 -17.1728 -26.1732 -17.1728 0.685901 GPRESSAVG: 45442000 -50.2544 42.1065 -28.2793 41.543 50.5427 -17.617 -25.4535 -16.4582 1.00759 TIMING: 45442000 CPU: 62653.2, 0.00923652/step Wall: 62653.2, 0.00923651/step, 11.6945 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45442000 1931.7442 10458.7328 6824.3234 79.9220 -81220.3345 473.0733 0.0000 0.0000 24532.2737 -36920.2653 311.7593 -61452.5390 -36750.8830 309.3663 -161.8194 -159.6928 349458.2023 0.6666 0.4320 PRESSURE: 45442500 -124.87 -182.477 -427.937 -182.477 -633.992 -15.5025 -427.937 -15.5025 94.6196 GPRESSURE: 45442500 86.0031 -96.2179 -492.026 -186.623 -588.548 11.2466 -325.773 -53.037 -68.2663 PRESSAVG: 45442500 -48.8796 63.4417 20.8573 63.4417 56.7264 -50.3386 20.8573 -50.3386 -5.75793 GPRESSAVG: 45442500 -47.6913 63.6062 21.5896 64.614 54.4066 -49.5733 20.2118 -52.3884 -5.39193 TIMING: 45442500 CPU: 62657.9, 0.00925044/step Wall: 62657.9, 0.00925044/step, 11.7108 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45442500 1925.6003 10355.1053 6821.5669 87.4882 -81346.1689 679.2722 0.0000 0.0000 24547.8183 -36929.3176 311.9569 -61477.1359 -36747.5476 310.8685 -221.4140 -190.2704 350425.7821 0.6963 0.4411 LDB: ============= START OF LOAD BALANCING ============== 62660.3 LDB: ============== END OF LOAD BALANCING =============== 62660.3 LDB: =============== DONE WITH MIGRATION ================ 62660.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62660.7 LDB: Largest compute 3084 load 0.044127 is 13.4% of average load 0.328790 LDB: Average compute 0.011242 is 3.4% of average load 0.328790 LDB: TIME 62660.7 LOAD: AVG 0.32879 MAX 0.35681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62660.7 LOAD: AVG 0.32879 MAX 0.35681 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62660.7 LOAD: AVG 0.32879 MAX 0.346642 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62660.7 LDB: =============== DONE WITH MIGRATION ================ 62660.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45443000 70.0604 260.094 -167.585 260.094 169.868 145.529 -167.585 145.529 -170.584 GPRESSURE: 45443000 24.6565 73.875 -134.169 205.05 307.776 245.203 -8.6698 140.171 -175.579 PRESSAVG: 45443000 -0.205219 14.2385 -39.1812 14.2385 -10.0645 -6.06532 -39.1812 -6.06532 3.26545 GPRESSAVG: 45443000 0.373724 13.1342 -38.1411 14.4405 -9.90026 -6.36008 -39.64 -2.18338 2.74845 TIMING: 45443000 CPU: 62662.5, 0.00927639/step Wall: 62662.5, 0.00927639/step, 11.7424 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45443000 1935.6793 10446.2548 6805.5724 93.9941 -81246.2544 580.8650 0.0000 0.0000 24360.0670 -37023.8217 309.5709 -61383.8887 -36855.9126 310.2067 23.1146 52.2845 350086.4490 -2.3348 -2.2594 PRESSURE: 45443500 -17.0813 -300.186 257.526 -300.186 -43.6058 -63.4776 257.526 -63.4776 -6.76917 GPRESSURE: 45443500 -86.7604 -223.749 186.315 -34.0209 13.7742 -23.1072 301.406 -69.7977 87.2037 PRESSAVG: 45443500 -16.2903 -1.32469 -15.3349 -1.32469 59.8654 -62.9584 -15.3349 -62.9584 8.62396 GPRESSAVG: 45443500 -16.8165 -2.40858 -15.5839 0.238493 58.2601 -62.3834 -15.1256 -66.6643 9.03726 TIMING: 45443500 CPU: 62667.1, 0.00921685/step Wall: 62667.1, 0.00921685/step, 11.6657 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45443500 1954.8704 10429.6592 6878.8658 81.3845 -81147.5301 452.9642 0.0000 0.0000 24658.5406 -36691.2453 313.3639 -61349.7858 -36513.9357 311.3636 -22.4854 4.7392 349220.4674 17.3997 16.8270 PRESSURE: 45444000 523.08 -229.047 18.6629 -229.047 -152.837 265.6 18.6629 265.6 -478.055 GPRESSURE: 45444000 618.356 -145.486 -87.9713 -160.8 -235.185 338.29 -62.6622 155.784 -473.358 PRESSAVG: 45444000 -12.3968 -37.623 13.075 -37.623 51.7316 -27.1142 13.075 -27.1142 5.11536 GPRESSAVG: 45444000 -11.0352 -38.0592 12.8461 -38.1496 51.2171 -26.1176 12.6106 -25.0241 5.61187 TIMING: 45444000 CPU: 62671.7, 0.00924116/step Wall: 62671.7, 0.00924116/step, 11.6952 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45444000 1902.4359 10445.5586 6830.7652 90.9056 -81279.8048 561.9238 0.0000 0.0000 24387.0749 -37061.1407 309.9141 -61448.2156 -36885.2130 311.3941 -35.9374 -30.0623 348301.8990 14.8167 15.2646 LDB: ============= START OF LOAD BALANCING ============== 62675.1 LDB: ============== END OF LOAD BALANCING =============== 62675.1 LDB: =============== DONE WITH MIGRATION ================ 62675.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62675.5 LDB: Largest compute 590 load 0.043077 is 13.1% of average load 0.329856 LDB: Average compute 0.011267 is 3.4% of average load 0.329856 LDB: TIME 62675.5 LOAD: AVG 0.329856 MAX 0.354407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62675.5 LOAD: AVG 0.329856 MAX 0.354407 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62675.5 LOAD: AVG 0.329856 MAX 0.347532 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62675.5 LDB: =============== DONE WITH MIGRATION ================ 62675.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45444500 362.709 72.9306 254.141 72.9306 198.766 -177.024 254.141 -177.024 32.6941 GPRESSURE: 45444500 364.61 228.644 302.747 63.3345 224.32 -270.387 227.073 -33.8557 1.07557 PRESSAVG: 45444500 -31.8767 1.30055 -0.237221 1.30055 55.3855 -50.3948 -0.237221 -50.3948 -9.69978 GPRESSAVG: 45444500 -32.9804 1.94745 1.08654 0.947326 55.7848 -51.1033 0.289435 -47.7492 -9.95126 TIMING: 45444500 CPU: 62676.4, 0.00926156/step Wall: 62676.4, 0.00926156/step, 11.7197 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45444500 1911.4732 10365.3716 6820.4490 83.5410 -81480.8810 479.3572 0.0000 0.0000 24367.1504 -37453.5385 309.6609 -61820.6889 -37268.4518 309.8704 198.0565 196.6687 350060.2363 4.6030 4.2844 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 63.271 -135.126 -4.34739 -135.126 -397.238 -46.1294 -4.34739 -46.1294 95.6453 GPRESSURE: 45445000 133.261 -159.535 22.3986 -231.984 -324.126 -145.94 -141.139 120.217 9.53626 PRESSAVG: 45445000 38.6406 72.9016 -10.1811 72.9016 11.9404 35.1454 -10.1811 35.1454 5.85065 GPRESSAVG: 45445000 39.4363 72.3864 -11.4165 74.0446 11.3406 35.7042 -8.41657 36.1596 5.94931 TIMING: 45445000 CPU: 62681, 0.00934627/step Wall: 62681, 0.00934627/step, 11.8256 hours remaining, 3914.324219 MB of memory 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 1891.3320 10360.0312 6822.3444 89.8174 -81357.3898 411.8186 0.0000 0.0000 24075.5691 -37706.4772 305.9555 -61782.0462 -37536.4617 307.9148 -79.4406 -60.4429 349582.2231 18.8105 18.9088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45445000 PRESSURE: 45445500 71.7213 296.016 129.31 296.016 334.025 259.405 129.31 259.405 244.685 GPRESSURE: 45445500 158.053 281.21 287.03 330.749 326.494 225.737 259.84 58.9343 230.717 PRESSAVG: 45445500 -12.25 68.5619 -32.4458 68.5619 26.1357 8.2331 -32.4458 8.2331 47.2663 GPRESSAVG: 45445500 -10.8128 68.3758 -29.2131 71.5017 26.5945 9.01239 -35.1686 7.72652 46.0951 TIMING: 45445500 CPU: 62685.7, 0.00924184/step Wall: 62685.7, 0.00924184/step, 11.6922 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45445500 1893.1158 10379.1106 6891.7405 83.7296 -81595.5547 756.1664 0.0000 0.0000 24350.4397 -37241.2521 309.4486 -61591.6919 -37061.7328 309.0004 216.8105 238.4214 349429.3442 20.3840 20.6256 LDB: ============= START OF LOAD BALANCING ============== 62690 LDB: ============== END OF LOAD BALANCING =============== 62690 LDB: =============== DONE WITH MIGRATION ================ 62690 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62690.3 LDB: Largest compute 216 load 0.041247 is 12.5% of average load 0.330345 LDB: Average compute 0.011244 is 3.4% of average load 0.330345 LDB: TIME 62690.3 LOAD: AVG 0.330345 MAX 0.352657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62690.3 LOAD: AVG 0.330345 MAX 0.352657 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62690.3 LOAD: AVG 0.330345 MAX 0.348143 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62690.3 LDB: =============== DONE WITH MIGRATION ================ 62690.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45446000 -793.943 50.1837 104.317 50.1837 354.488 83.0701 104.317 83.0701 -170.399 GPRESSURE: 45446000 -622.378 -203.476 104.685 -66.0454 278.102 -62.3657 125 -16.7859 -191.457 PRESSAVG: 45446000 -59.3137 -24.4531 -2.25848 -24.4531 92.0902 -35.6817 -2.25848 -35.6817 3.46829 GPRESSAVG: 45446000 -59.9075 -22.3116 -3.25009 -25.7399 91.7514 -35.04 -2.14656 -36.4221 4.41371 TIMING: 45446000 CPU: 62690.3, 0.00924936/step Wall: 62690.3, 0.00924936/step, 11.7004 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45446000 1891.8747 10532.6985 6839.8268 94.4910 -81312.5065 522.2705 0.0000 0.0000 24279.6592 -37151.6857 308.5491 -61431.3449 -36972.2147 310.0611 -203.2846 -178.5778 349479.5952 12.0816 12.0859 PRESSURE: 45446500 -590.766 -435.501 127.099 -435.501 -366.975 243.808 127.099 243.808 44.2881 GPRESSURE: 45446500 -609.002 -142.176 224.976 -189.822 -266.141 257.554 -61.9574 140.553 -41.5501 PRESSAVG: 45446500 -25.8037 -5.10784 -0.929269 -5.10784 62.5606 14.3838 -0.929269 14.3838 13.101 GPRESSAVG: 45446500 -24.4435 -3.65628 0.904756 -5.812 60.872 14.262 -0.0910795 17.0793 14.866 TIMING: 45446500 CPU: 62694.9, 0.00922277/step Wall: 62694.9, 0.00922277/step, 11.6655 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45446500 1903.4433 10430.2920 6784.4733 95.8272 -81356.8251 450.9887 0.0000 0.0000 24352.9661 -37338.8345 309.4807 -61691.8005 -37155.9704 309.3218 -304.4843 -305.5642 349357.1733 16.6193 17.0982 PRESSURE: 45447000 -39.8997 16.3971 91.5132 16.3971 -537.843 175.873 91.5132 175.873 102.243 GPRESSURE: 45447000 -49.2564 138.122 313.078 -110.898 -520.801 187.459 -79.1369 114.36 112.032 PRESSAVG: 45447000 -21.2547 -6.21655 -13.0922 -6.21655 40.6834 -7.32854 -13.0922 -7.32854 16.767 GPRESSAVG: 45447000 -20.4396 -3.58881 -11.9383 -6.93507 41.9074 -5.95241 -13.97 -6.86499 15.2061 TIMING: 45447000 CPU: 62699.5, 0.00926379/step Wall: 62699.5, 0.00926379/step, 11.7161 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45447000 1949.2654 10509.3390 6841.8541 85.1279 -81457.3573 501.9304 0.0000 0.0000 24430.8562 -37138.9843 310.4705 -61569.8406 -36974.3585 309.9266 -158.5001 -152.6751 349233.9518 12.0653 12.2246 LDB: ============= START OF LOAD BALANCING ============== 62704.8 LDB: ============== END OF LOAD BALANCING =============== 62704.8 LDB: =============== DONE WITH MIGRATION ================ 62704.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62705.1 LDB: Largest compute 1084 load 0.043275 is 13.2% of average load 0.328864 LDB: Average compute 0.011277 is 3.4% of average load 0.328864 LDB: TIME 62705.1 LOAD: AVG 0.328864 MAX 0.353542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62705.1 LOAD: AVG 0.328864 MAX 0.353542 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62705.1 LOAD: AVG 0.328864 MAX 0.346609 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62705.1 LDB: =============== DONE WITH MIGRATION ================ 62705.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45447500 -175.56 15.1188 -218.162 15.1188 313.768 177.592 -218.162 177.592 121.917 GPRESSURE: 45447500 -187.709 48.6739 -139.77 -131.548 473.133 223.974 -162.041 140.305 61.9091 PRESSAVG: 45447500 5.16903 14.1319 -1.79777 14.1319 36.7887 16.2243 -1.79777 16.2243 37.231 GPRESSAVG: 45447500 2.90212 13.591 -2.55305 14.0561 35.5056 14.5443 -0.778415 17.0943 37.242 TIMING: 45447500 CPU: 62704.1, 0.00923799/step Wall: 62704.1, 0.00923798/step, 11.6822 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45447500 1877.4787 10454.4581 6868.0103 103.0416 -81521.7757 737.6070 0.0000 0.0000 24194.6437 -37286.5363 307.4687 -61481.1800 -37111.3779 310.0144 86.7083 115.7779 349904.3443 26.3963 25.2166 PRESSURE: 45448000 -87.788 -229.206 172.379 -229.206 256.348 193.701 172.379 193.701 55.0104 GPRESSURE: 45448000 14.371 -174.856 1.00474 -246.673 284.371 169.291 237.145 85.0313 -21.5411 PRESSAVG: 45448000 -15.2963 -7.33556 37.5013 -7.33556 2.57744 61.2499 37.5013 61.2499 -21.6881 GPRESSAVG: 45448000 -14.2838 -7.62931 40.1495 -6.36337 3.40446 62.0261 36.8154 61.0186 -19.758 TIMING: 45448000 CPU: 62708.8, 0.00921494/step Wall: 62708.8, 0.00921494/step, 11.6518 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45448000 1948.1442 10494.7861 6883.4908 96.6671 -81380.0491 513.9035 0.0000 0.0000 24217.3208 -37225.7366 307.7569 -61443.0574 -37052.4363 309.3484 74.5235 92.4002 349770.3269 -11.4690 -10.2125 PRESSURE: 45448500 -196.27 8.0499 282.176 8.0499 -142.099 122.604 282.176 122.604 351.322 GPRESSURE: 45448500 -92.1571 8.03431 324.711 38.9798 -129.407 -65.3629 278.671 20.0916 241.423 PRESSAVG: 45448500 -47.9596 -54.524 4.58674 -54.524 43.5086 -2.67813 4.58674 -2.67813 -28.563 GPRESSAVG: 45448500 -47.3765 -53.8978 3.80402 -54.8075 43.4234 -3.87099 5.42482 -2.41876 -29.6342 TIMING: 45448500 CPU: 62713.3, 0.0091877/step Wall: 62713.3, 0.0091877/step, 11.6161 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45448500 1861.1284 10471.3931 6915.1511 86.9921 -81573.7983 598.1303 0.0000 0.0000 24300.7728 -37340.2306 308.8174 -61641.0034 -37167.9756 309.9038 4.3177 6.6197 350690.6664 -11.0047 -11.1957 LDB: ============= START OF LOAD BALANCING ============== 62719.5 LDB: ============== END OF LOAD BALANCING =============== 62719.5 LDB: =============== DONE WITH MIGRATION ================ 62719.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62719.9 LDB: Largest compute 1084 load 0.045479 is 13.8% of average load 0.329947 LDB: Average compute 0.011260 is 3.4% of average load 0.329947 LDB: TIME 62719.9 LOAD: AVG 0.329947 MAX 0.357109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62719.9 LOAD: AVG 0.329947 MAX 0.357109 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62719.9 LOAD: AVG 0.329947 MAX 0.347851 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62719.9 LDB: =============== DONE WITH MIGRATION ================ 62719.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45449000 -174.252 -70.3409 263.236 -70.3409 -109.357 -131.709 263.236 -131.709 116.634 GPRESSURE: 45449000 -60.3904 -69.9713 -17.843 -61.4269 -86.1285 -61.3997 131.6 -70.2835 5.89349 PRESSAVG: 45449000 -48.6154 -1.23153 14.3749 -1.23153 38.7732 -31.4781 14.3749 -31.4781 25.3315 GPRESSAVG: 45449000 -48.1203 -1.37266 15.5789 -1.04457 40.6616 -30.1767 15.0604 -30.567 25.2315 TIMING: 45449000 CPU: 62718, 0.00926209/step Wall: 62718, 0.00926209/step, 11.7088 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45449000 1953.7392 10472.0092 6825.9556 88.4920 -81879.3688 777.6650 0.0000 0.0000 24450.6493 -37310.8585 310.7220 -61761.5079 -37136.7519 309.5057 -55.6585 -46.8751 348580.0145 5.1631 5.9243 PRESSURE: 45449500 83.4364 104.727 165.807 104.727 224.537 -35.0812 165.807 -35.0812 716.185 GPRESSURE: 45449500 140.196 12.798 209.696 12.3542 354.92 -217.571 43.1739 -19.5382 538.156 PRESSAVG: 45449500 -58.7533 -19.6796 -7.85552 -19.6796 77.9776 -7.30861 -7.85552 -7.30861 5.14384 GPRESSAVG: 45449500 -57.946 -19.71 -8.22796 -20.4196 78.19 -8.02009 -7.41547 -7.68415 5.62126 TIMING: 45449500 CPU: 62722.6, 0.009254/step Wall: 62722.6, 0.00925401/step, 11.6973 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45449500 1910.9146 10295.9174 6860.9009 99.3273 -81794.3294 823.4540 0.0000 0.0000 24353.5140 -37450.3013 309.4876 -61803.8153 -37276.1259 309.1713 341.3860 344.4238 348547.0526 8.1227 8.6217 WRITING COORDINATES TO DCD FILE AT STEP 45450000 WRITING COORDINATES TO RESTART FILE AT STEP 45450000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45450000 360.168 -304.559 -11.1663 -304.559 539.459 -60.5783 -11.1663 -60.5783 556.713 GPRESSURE: 45450000 476.511 -464.77 -62.6274 -400.869 622.161 36.4063 -197.101 11.7624 391.686 PRESSAVG: 45450000 -2.73819 -39.9291 33.1178 -39.9291 -18.9142 29.2534 33.1178 29.2534 0.267344 GPRESSAVG: 45450000 -3.41277 -38.4835 32.0334 -40.0396 -19.3954 29.5075 32.8098 26.5681 1.83752 TIMING: 45450000 CPU: 62727.3, 0.00936826/step Wall: 62727.3, 0.00936826/step, 11.8404 hours remaining, 3914.324219 MB of memory 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 1856.2075 10367.5972 6899.2157 96.7079 -81741.5695 725.0347 0.0000 0.0000 24090.8278 -37705.9787 306.1494 -61796.8065 -37530.4428 307.4392 485.4467 496.7859 348411.2025 -7.1283 -6.9902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45450000 WRITING VELOCITIES TO RESTART FILE AT STEP 45450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45450500 47.3571 -196.913 -131.758 -196.913 -604.652 -227.202 -131.758 -227.202 -536.86 GPRESSURE: 45450500 99.3342 -112.906 -172.272 -69.8039 -548.527 -141.245 -130.024 -217.404 -566.689 PRESSAVG: 45450500 -44.9092 30.3808 -0.841625 30.3808 4.89462 12.4139 -0.841625 12.4139 23.687 GPRESSAVG: 45450500 -44.8083 31.8807 -2.40001 30.4294 4.63277 10.7338 -0.612733 12.6391 22.8635 TIMING: 45450500 CPU: 62731.9, 0.00923434/step Wall: 62731.9, 0.00923434/step, 11.6699 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45450500 1917.5129 10419.6923 6845.2661 88.2606 -81618.2623 579.6900 0.0000 0.0000 24210.9665 -37556.8739 307.6761 -61767.8405 -37386.6641 307.4282 -364.7185 -338.6273 349825.3986 -5.4425 -5.7707 LDB: ============= START OF LOAD BALANCING ============== 62734.4 LDB: ============== END OF LOAD BALANCING =============== 62734.4 LDB: =============== DONE WITH MIGRATION ================ 62734.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62734.7 LDB: Largest compute 1084 load 0.047099 is 14.3% of average load 0.329758 LDB: Average compute 0.011251 is 3.4% of average load 0.329758 LDB: TIME 62734.7 LOAD: AVG 0.329758 MAX 0.357168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62734.7 LOAD: AVG 0.329758 MAX 0.357168 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62734.7 LOAD: AVG 0.329758 MAX 0.346888 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62734.8 LDB: =============== DONE WITH MIGRATION ================ 62734.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45451000 124.481 -349.888 141.777 -349.888 457.206 364.445 141.777 364.445 -67.8534 GPRESSURE: 45451000 140.351 -409.283 -70.1313 -424.748 384.061 408.463 208.679 250.807 8.16515 PRESSAVG: 45451000 -14.1231 -16.4583 32.3552 -16.4583 33.4386 41.12 32.3552 41.12 31.164 GPRESSAVG: 45451000 -13.5956 -17.706 32.0032 -16.5782 34.4148 39.4918 33.1762 43.7186 31.1168 TIMING: 45451000 CPU: 62736.5, 0.00923982/step Wall: 62736.5, 0.00923982/step, 11.6755 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45451000 1927.0245 10395.8374 6865.1349 93.1145 -81560.1662 679.7178 0.0000 0.0000 24530.5792 -37068.7580 311.7378 -61599.3372 -36880.6961 310.3437 171.2778 177.5255 349643.6734 16.8265 17.3120 PRESSURE: 45451500 222.521 95.6996 -152.812 95.6996 -493.678 152.621 -152.812 152.621 199.767 GPRESSURE: 45451500 270.515 42.5668 -304.18 99.2353 -549.067 240.465 -182.358 -76.4076 266.551 PRESSAVG: 45451500 -17.0771 16.0306 -34.0594 16.0306 -6.19314 76.0317 -34.0594 76.0317 -28.6659 GPRESSAVG: 45451500 -16.4415 17.734 -33.4196 15.8878 -6.43367 77.9437 -34.1754 72.7366 -28.3691 TIMING: 45451500 CPU: 62741.1, 0.0092041/step Wall: 62741.1, 0.0092041/step, 11.6291 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45451500 1914.1927 10484.6662 6916.7852 90.0609 -81526.7023 713.3593 0.0000 0.0000 24723.0501 -36684.5878 314.1837 -61407.6379 -36499.7137 311.0283 -23.7968 -4.0003 350909.5767 -17.3120 -17.0814 PRESSURE: 45452000 -194.579 205.332 -82.8967 205.332 -511.073 1.67521 -82.8967 1.67521 -297.165 GPRESSURE: 45452000 -39.5843 243.038 -86.3482 275.558 -542.156 107.977 56.5132 -224.952 -320.688 PRESSAVG: 45452000 24.7008 45.3712 3.38785 45.3712 -8.9514 -9.52488 3.38785 -9.52488 -3.1773 GPRESSAVG: 45452000 24.0432 44.2815 2.64586 46.9821 -7.6688 -8.96743 4.11097 -6.62132 -3.13561 TIMING: 45452000 CPU: 62745.7, 0.0091838/step Wall: 62745.7, 0.0091838/step, 11.6022 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45452000 1943.2953 10566.5167 6784.5070 92.4032 -81204.3943 456.7032 0.0000 0.0000 24512.9977 -36847.9711 311.5144 -61360.9688 -36664.0066 311.9392 -334.2724 -300.8094 350302.4168 4.1907 4.4129 LDB: ============= START OF LOAD BALANCING ============== 62749.1 LDB: ============== END OF LOAD BALANCING =============== 62749.1 LDB: =============== DONE WITH MIGRATION ================ 62749.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62749.5 LDB: Largest compute 1084 load 0.045259 is 13.8% of average load 0.328342 LDB: Average compute 0.011189 is 3.4% of average load 0.328342 LDB: TIME 62749.5 LOAD: AVG 0.328342 MAX 0.356406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62749.5 LOAD: AVG 0.328342 MAX 0.356406 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62749.5 LOAD: AVG 0.328342 MAX 0.346007 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62749.5 LDB: =============== DONE WITH MIGRATION ================ 62749.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45452500 114.559 46.2781 -148.227 46.2781 34.8755 -24.5 -148.227 -24.5 492.678 GPRESSURE: 45452500 207.419 134.153 -126.207 -42.6997 -47.0471 -73.669 -153.513 22.0778 460.267 PRESSAVG: 45452500 24.2706 20.4618 -46.1272 20.4618 -48.8925 -55.1993 -46.1272 -55.1993 -9.12173 GPRESSAVG: 45452500 23.5255 23.1527 -46.9979 17.0212 -49.7654 -54.1858 -47.1933 -53.97 -9.71269 TIMING: 45452500 CPU: 62750.3, 0.00922955/step Wall: 62750.3, 0.00922955/step, 11.6587 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45452500 1880.7018 10418.1934 6886.2627 100.4267 -81307.0777 678.8500 0.0000 0.0000 24492.6924 -36849.9506 311.2563 -61342.6431 -36666.0029 311.4904 214.0377 206.8796 349195.2684 -11.2479 -11.9842 PRESSURE: 45453000 -368.463 51.2943 -0.360243 51.2943 -675.011 66.6006 -0.360243 66.6006 -180.002 GPRESSURE: 45453000 -247.994 94.7522 35.7502 87.5689 -703.994 -22.5299 -72.6839 111.084 -220.116 PRESSAVG: 45453000 -24.71 -1.88794 -61.9437 -1.88794 -13.2281 3.98859 -61.9437 3.98859 20.1277 GPRESSAVG: 45453000 -25.7082 -2.38766 -61.9213 -0.226353 -13.1616 3.69446 -62.7327 1.16981 21.0353 TIMING: 45453000 CPU: 62754.9, 0.00919558/step Wall: 62754.9, 0.00919558/step, 11.6145 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45453000 1883.0232 10516.8880 6832.1553 77.1439 -80903.2306 266.9597 0.0000 0.0000 24421.2184 -36905.8422 310.3480 -61327.0606 -36731.6946 311.5333 -407.8253 -390.7013 352008.3381 -5.9368 -5.9448 PRESSURE: 45453500 -536.446 377.219 139.81 377.219 187.596 -105.329 139.81 -105.329 -242.974 GPRESSURE: 45453500 -487.888 270.942 19.7988 242.395 209.058 17.858 26.1551 -214.48 -299.397 PRESSAVG: 45453500 6.76298 10.617 -12.4324 10.617 20.9359 -25.419 -12.4324 -25.419 -16.3276 GPRESSAVG: 45453500 6.80404 9.51636 -12.2094 10.0223 20.7104 -24.9507 -12.2939 -25.9943 -16.8741 TIMING: 45453500 CPU: 62759.6, 0.00925775/step Wall: 62759.6, 0.00925776/step, 11.6918 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45453500 1913.5202 10383.8530 6880.3410 83.0158 -81386.5307 630.2321 0.0000 0.0000 24466.3313 -37029.2374 310.9213 -61495.5686 -36846.1295 311.1753 -197.2747 -192.7425 349241.2034 3.7904 3.5468 LDB: ============= START OF LOAD BALANCING ============== 62763.9 LDB: ============== END OF LOAD BALANCING =============== 62763.9 LDB: =============== DONE WITH MIGRATION ================ 62763.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62764.3 LDB: Largest compute 216 load 0.042999 is 13.0% of average load 0.329509 LDB: Average compute 0.011261 is 3.4% of average load 0.329509 LDB: TIME 62764.3 LOAD: AVG 0.329509 MAX 0.354306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62764.3 LOAD: AVG 0.329509 MAX 0.354306 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62764.3 LOAD: AVG 0.329509 MAX 0.346469 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62764.3 LDB: =============== DONE WITH MIGRATION ================ 62764.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45454000 -237.784 -131.859 -51.2423 -131.859 -310.214 -256.946 -51.2423 -256.946 -716.839 GPRESSURE: 45454000 -167.575 -174.2 -240.496 72.9829 -383.627 -330.702 -64.8858 -341.011 -687.87 PRESSAVG: 45454000 49.9463 46.2264 -69.364 46.2264 -66.894 31.9165 -69.364 31.9165 17.1269 GPRESSAVG: 45454000 49.7706 45.8211 -68.7004 46.829 -66.9742 31.9739 -68.1317 30.7024 15.9363 TIMING: 45454000 CPU: 62764.2, 0.00931082/step Wall: 62764.2, 0.00931082/step, 11.7575 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45454000 1919.9105 10499.9303 6937.1662 85.0578 -81513.4754 616.2664 0.0000 0.0000 24366.4315 -37088.7125 309.6518 -61455.1441 -36920.0362 311.1096 -421.6125 -413.0240 349312.4047 0.0597 -0.4224 PRESSURE: 45454500 -392.048 -156.119 -496.985 -156.119 97.4192 412.099 -496.985 412.099 -38.9285 GPRESSURE: 45454500 -320.312 148.955 -509.404 -289 -48.4454 373.672 -373.912 360.076 46.9179 PRESSAVG: 45454500 39.1175 -20.0078 -28.9985 -20.0078 -5.18128 -9.02856 -28.9985 -9.02856 -20.4505 GPRESSAVG: 45454500 38.9324 -18.5217 -29.082 -20.5229 -5.23735 -8.8482 -32.5978 -8.69486 -21.331 TIMING: 45454500 CPU: 62768.9, 0.00929011/step Wall: 62768.9, 0.00929011/step, 11.7301 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45454500 1895.5196 10479.1715 6824.0827 93.2121 -81133.4220 386.9673 0.0000 0.0000 24465.0677 -36989.4011 310.9053 -61454.4688 -36819.0142 310.7046 -111.1857 -107.2800 350285.9159 4.4952 4.1214 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 636.095 20.2944 -31.5618 20.2944 144.206 -156.132 -31.5618 -156.132 343.312 GPRESSURE: 45455000 605.746 -36.328 97.0554 -19.6734 276.611 -203.869 -71.4083 -103.648 311.903 PRESSAVG: 45455000 80.2618 -19.5468 -3.40116 -19.5468 -39.8281 -21.9069 -3.40116 -21.9069 -8.53574 GPRESSAVG: 45455000 78.0962 -20.0081 -2.62035 -18.7497 -40.1013 -21.2983 -3.22261 -21.661 -8.7939 TIMING: 45455000 CPU: 62773.5, 0.00931034/step Wall: 62773.5, 0.00931034/step, 11.7543 hours remaining, 3914.324219 MB of memory 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 1948.1551 10593.1728 6825.4185 92.2664 -81408.5308 584.0738 0.0000 0.0000 24382.5652 -36982.8789 309.8568 -61365.4441 -36801.7429 310.2699 374.5376 398.0869 349181.0019 10.6326 9.7336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45455000 LDB: ============= START OF LOAD BALANCING ============== 62778.8 LDB: ============== END OF LOAD BALANCING =============== 62778.8 LDB: =============== DONE WITH MIGRATION ================ 62778.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62779.1 LDB: Largest compute 3055 load 0.040194 is 12.2% of average load 0.329773 LDB: Average compute 0.011215 is 3.4% of average load 0.329773 LDB: TIME 62779.1 LOAD: AVG 0.329773 MAX 0.351588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62779.1 LOAD: AVG 0.329773 MAX 0.351588 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62779.1 LOAD: AVG 0.329773 MAX 0.347633 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62779.1 LDB: =============== DONE WITH MIGRATION ================ 62779.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45455500 232.437 156.325 -244.267 156.325 -49.9121 337.788 -244.267 337.788 152.933 GPRESSURE: 45455500 289.323 254.675 -281.941 20.7905 -106.868 549.672 -345.51 268.352 238.808 PRESSAVG: 45455500 -5.3978 -19.0816 11.1501 -19.0816 15.1708 -7.22967 11.1501 -7.22967 -16.6665 GPRESSAVG: 45455500 -3.82905 -18.4274 9.83049 -20.5046 15.9062 -8.42397 10.6801 -8.39343 -16.3823 TIMING: 45455500 CPU: 62778.2, 0.00930537/step Wall: 62778.2, 0.00930537/step, 11.7467 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45455500 1910.8842 10416.8258 6832.9239 76.4120 -81212.4109 528.3956 0.0000 0.0000 24458.1318 -36988.8377 310.8171 -61446.9695 -36814.3972 311.5160 111.8195 140.4210 350535.0105 -2.2978 -1.4351 PRESSURE: 45456000 60.0867 -172.598 28.8654 -172.598 38.1157 255.852 28.8654 255.852 -167.48 GPRESSURE: 45456000 143.657 -211.579 114.511 -44.2129 25.5233 214.195 54.4947 101.01 -129.547 PRESSAVG: 45456000 -4.76223 -41.0538 -93.4223 -41.0538 -15.379 -23.6137 -93.4223 -23.6137 3.22466 GPRESSAVG: 45456000 -5.26328 -39.6114 -92.2292 -40.0954 -16.6552 -23.0872 -90.9909 -24.655 3.73746 TIMING: 45456000 CPU: 62782.8, 0.00926731/step Wall: 62782.8, 0.00926731/step, 11.6974 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45456000 1899.3384 10235.1257 6912.1833 95.3261 -81250.9584 478.8276 0.0000 0.0000 24224.7644 -37405.3928 307.8515 -61630.1572 -37230.6680 309.1796 -23.0925 13.2112 350324.1695 -5.6388 -6.0603 PRESSURE: 45456500 233.159 -345.076 -53.4292 -345.076 -1099.11 123.09 -53.4292 123.09 369.636 GPRESSURE: 45456500 192.061 -308.206 -134.458 -370.378 -833.696 128.508 67.24 140.399 229.055 PRESSAVG: 45456500 -20.5155 -13.7687 -23.8728 -13.7687 -23.4279 2.14115 -23.8728 2.14115 -40.5911 GPRESSAVG: 45456500 -21.0256 -14.9557 -24.8534 -13.6939 -22.4629 4.00372 -22.5191 2.1402 -40.9163 TIMING: 45456500 CPU: 62787.4, 0.00921384/step Wall: 62787.4, 0.00921384/step, 11.6286 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45456500 1876.4831 10428.1977 6845.3807 89.4374 -81456.5871 606.8194 0.0000 0.0000 24337.2203 -37273.0485 309.2806 -61610.2688 -37102.4118 308.3986 -165.4388 -137.5265 350057.8399 -28.1782 -28.1349 LDB: ============= START OF LOAD BALANCING ============== 62793.6 LDB: ============== END OF LOAD BALANCING =============== 62793.6 LDB: =============== DONE WITH MIGRATION ================ 62793.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62794 LDB: Largest compute 3083 load 0.043372 is 13.2% of average load 0.327432 LDB: Average compute 0.011194 is 3.4% of average load 0.327432 LDB: TIME 62794 LOAD: AVG 0.327432 MAX 0.353728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62794 LOAD: AVG 0.327432 MAX 0.353728 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62794 LOAD: AVG 0.327432 MAX 0.345175 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62794 LDB: =============== DONE WITH MIGRATION ================ 62794 Info: useSync: 1 useProxySync: 0 PRESSURE: 45457000 503.91 -345.292 -18.3931 -345.292 -497.888 109.81 -18.3931 109.81 215.117 GPRESSURE: 45457000 468.941 -324.784 -59.8111 -300.221 -465.237 99.581 23.6829 184.935 307.527 PRESSAVG: 45457000 32.7515 -18.2112 -60.4936 -18.2112 -26.6936 -32.0138 -60.4936 -32.0138 -4.62256 GPRESSAVG: 45457000 32.0427 -18.038 -61.4494 -16.3049 -27.0928 -31.959 -59.0785 -30.7738 -4.03641 TIMING: 45457000 CPU: 62792.1, 0.00929915/step Wall: 62792.1, 0.00929915/step, 11.735 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45457000 1908.4332 10575.4223 6892.9294 89.2963 -81553.1613 603.3734 0.0000 0.0000 24146.2132 -37337.4934 306.8532 -61483.7066 -37165.0135 308.9440 73.7127 103.7435 350075.2202 0.4785 0.3045 PRESSURE: 45457500 -52.5171 111.221 238.98 111.221 -3.61752 -78.0955 238.98 -78.0955 124.467 GPRESSURE: 45457500 -34.6088 113.813 140.408 -81.025 7.74004 -110.208 206.901 -56.4147 141.356 PRESSAVG: 45457500 18.0249 11.8344 -6.76523 11.8344 0.124944 4.59871 -6.76523 4.59871 19.4607 GPRESSAVG: 45457500 18.7103 12.4921 -7.93622 11.7164 -0.0510648 1.32409 -5.92007 4.41726 20.241 TIMING: 45457500 CPU: 62796.7, 0.00924833/step Wall: 62796.7, 0.00924833/step, 11.6696 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45457500 1896.9083 10393.4722 6905.8892 93.0520 -81557.0188 561.1802 0.0000 0.0000 24419.5378 -37286.9789 310.3267 -61706.5168 -37105.5054 309.9659 22.7774 38.1625 349929.3045 12.5369 12.9667 PRESSURE: 45458000 -50.035 -25.2706 -118.423 -25.2706 84.1606 -125.915 -118.423 -125.915 -236.633 GPRESSURE: 45458000 -69.1707 -123.411 -240.449 81.1491 85.9153 -95.728 118.872 14.0335 -144.906 PRESSAVG: 45458000 -68.1453 7.64241 38.2356 7.64241 64.0079 -73.7908 38.2356 -73.7908 3.38378 GPRESSAVG: 45458000 -70.1923 5.79417 37.4286 8.3591 65.5852 -74.8445 39.7234 -72.8256 3.5503 TIMING: 45458000 CPU: 62801.3, 0.00926969/step Wall: 62801.3, 0.00926969/step, 11.6953 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45458000 1873.1814 10403.2621 6856.0680 85.1828 -81442.3377 614.3269 0.0000 0.0000 24537.9003 -37072.4162 311.8308 -61610.3165 -36900.5729 309.3285 -67.5024 -42.7206 350576.4214 -0.2512 -0.3523 PRESSURE: 45458500 -115.929 -167.681 94.0298 -167.681 30.5448 396.818 94.0298 396.818 -357.529 GPRESSURE: 45458500 -155.761 -224.824 1.04345 -315.263 42.5045 171.353 127.405 303.117 -297.289 PRESSAVG: 45458500 -33.6246 -44.848 25.3223 -44.848 16.5633 -35.1049 25.3223 -35.1049 16.0763 GPRESSAVG: 45458500 -33.4605 -43.8007 25.739 -46.0242 17.1511 -35.0053 25.8693 -34.8836 16.5332 TIMING: 45458500 CPU: 62806, 0.00926827/step Wall: 62806, 0.00926827/step, 11.6922 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45458500 1941.6744 10433.9335 6891.2160 81.3814 -81207.1043 415.4583 0.0000 0.0000 24503.5612 -36939.8795 311.3944 -61443.4407 -36755.1627 310.1549 -147.6377 -136.8484 349714.1642 -0.3284 0.0746 LDB: ============= START OF LOAD BALANCING ============== 62808.4 LDB: ============== END OF LOAD BALANCING =============== 62808.4 LDB: =============== DONE WITH MIGRATION ================ 62808.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62808.8 LDB: Largest compute 3083 load 0.040006 is 12.2% of average load 0.328733 LDB: Average compute 0.011260 is 3.4% of average load 0.328733 LDB: TIME 62808.8 LOAD: AVG 0.328733 MAX 0.352315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62808.8 LOAD: AVG 0.328733 MAX 0.352315 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62808.8 LOAD: AVG 0.328733 MAX 0.346576 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62808.8 LDB: =============== DONE WITH MIGRATION ================ 62808.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45459000 94.8427 -92.1271 -141.286 -92.1271 -138.591 -322.868 -141.286 -322.868 -64.9249 GPRESSURE: 45459000 64.0358 -305.921 -63.6502 -10.1091 38.9662 -258.495 -210.816 -431.142 -161.057 PRESSAVG: 45459000 -70.5202 -84.128 18.1139 -84.128 -35.8089 17.5761 18.1139 17.5761 -10.5041 GPRESSAVG: 45459000 -71.7789 -83.4121 19.6755 -84.0677 -34.9559 18.2 16.4919 16.2909 -11.2733 TIMING: 45459000 CPU: 62810.6, 0.00922894/step Wall: 62810.6, 0.00922894/step, 11.6413 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45459000 1928.6098 10542.3437 6804.3287 90.2803 -81402.4349 722.9705 0.0000 0.0000 24289.0893 -37024.8126 308.6689 -61313.9019 -36846.8148 311.0446 -36.2244 -19.3517 351439.7388 -38.9444 -39.3361 PRESSURE: 45459500 -161.61 -109.784 80.859 -109.784 217.898 -466.317 80.859 -466.317 -7.8605 GPRESSURE: 45459500 -106.851 -56.7216 57.7589 -21.5793 229.335 -484.155 2.11439 -416.715 5.87794 PRESSAVG: 45459500 -47.5528 10.6794 -4.42128 10.6794 36.4493 20.3269 -4.42128 20.3269 -2.67023 GPRESSAVG: 45459500 -47.6768 11.4402 -5.42535 8.28554 37.4768 21.292 -4.05041 18.7243 -4.0727 TIMING: 45459500 CPU: 62815.2, 0.00922105/step Wall: 62815.2, 0.00922105/step, 11.63 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45459500 1889.6536 10555.5368 6879.1553 95.2817 -81440.0577 604.2742 0.0000 0.0000 24409.3230 -37006.8331 310.1969 -61416.1561 -36835.1168 310.7913 16.1424 42.7874 350056.7137 -4.5913 -4.7576 PRESSURE: 45460000 115.684 -81.3394 155.967 -81.3394 -85.745 -25.4242 155.967 -25.4242 925.081 GPRESSURE: 45460000 189.776 -177.893 16.1287 -41.1796 49.7088 50.867 415.883 -35.0501 841.599 PRESSAVG: 45460000 -46.8825 11.5572 17.1708 11.5572 23.7264 21.8124 17.1708 21.8124 1.14602 GPRESSAVG: 45460000 -47.8374 11.7534 16.8925 10.5396 24.1719 22.3789 17.1142 20.7212 2.1565 TIMING: 45460000 CPU: 62819.8, 0.00931148/step Wall: 62819.8, 0.00931149/step, 11.7428 hours remaining, 3914.324219 MB of memory 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 1897.9624 10259.4162 6814.0978 87.8682 -81290.4209 505.1636 0.0000 0.0000 24372.8481 -37353.0645 309.7333 -61725.9126 -37168.7879 309.4758 318.3402 360.3614 350234.5036 -7.3367 -7.1697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45460000 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 LDB: ============= START OF LOAD BALANCING ============== 62823.2 LDB: ============== END OF LOAD BALANCING =============== 62823.2 LDB: =============== DONE WITH MIGRATION ================ 62823.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62823.6 LDB: Largest compute 238 load 0.042710 is 13.0% of average load 0.328837 LDB: Average compute 0.011252 is 3.4% of average load 0.328837 LDB: TIME 62823.6 LOAD: AVG 0.328837 MAX 0.356128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62823.6 LOAD: AVG 0.328837 MAX 0.356128 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62823.6 LOAD: AVG 0.328837 MAX 0.346644 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62823.6 LDB: =============== DONE WITH MIGRATION ================ 62823.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45460500 -383.052 62.3322 116.916 62.3322 -273.695 -375.536 116.916 -375.536 -373.919 GPRESSURE: 45460500 -417.969 48.8233 196.542 62.1152 -241.839 -289.18 122.094 -224.48 -315.445 PRESSAVG: 45460500 -11.6239 -22.7209 13.0066 -22.7209 -24.9265 -63.632 13.0066 -63.632 11.3731 GPRESSAVG: 45460500 -11.7802 -21.8315 13.3962 -24.8655 -23.9215 -64.2544 12.1663 -64.6137 11.4181 TIMING: 45460500 CPU: 62824.5, 0.00934899/step Wall: 62824.5, 0.00934899/step, 11.7888 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45460500 1887.1020 10616.5766 6781.6462 105.9475 -81265.1229 388.8862 0.0000 0.0000 24278.6247 -37206.3397 308.5359 -61484.9643 -37029.2243 309.3587 -343.5555 -325.0843 351029.3082 -8.3924 -8.0946 PRESSURE: 45461000 141.829 -302.567 105.449 -302.567 -35.3505 380.7 105.449 380.7 -324.787 GPRESSURE: 45461000 143.847 -236.351 145.895 -295.139 45.3403 424.574 197.262 451.886 -329.257 PRESSAVG: 45461000 19.5111 15.5716 12.1352 15.5716 -47.4033 -25.3174 12.1352 -25.3174 -4.79093 GPRESSAVG: 45461000 19.1652 16.2319 11.1324 14.6133 -49.8401 -25.7212 13.6608 -24.7367 -3.82954 TIMING: 45461000 CPU: 62829.2, 0.00935581/step Wall: 62829.2, 0.00935581/step, 11.7961 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45461000 1894.5227 10487.4812 6833.3080 89.0803 -81106.7076 474.1402 0.0000 0.0000 24453.6126 -36874.5626 310.7597 -61328.1752 -36701.5514 310.1033 -72.7696 -46.6900 350841.0936 -10.8944 -11.5015 PRESSURE: 45461500 157.299 -71.6664 191.673 -71.6664 282.467 -114.333 191.673 -114.333 315.695 GPRESSURE: 45461500 -11.0029 -203.769 116.249 -1.30721 470.842 -218.536 118.436 16.5111 317.74 PRESSAVG: 45461500 80.8798 -7.08854 11.5251 -7.08854 -35.5559 19.8604 11.5251 19.8604 -4.72006 GPRESSAVG: 45461500 81.8738 -6.20991 11.7348 -7.97567 -34.9383 20.125 10.721 22.388 -5.75169 TIMING: 45461500 CPU: 62833.8, 0.00926423/step Wall: 62833.8, 0.00926423/step, 11.6794 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45461500 1908.9737 10435.1737 6864.4502 93.7409 -81369.3925 605.2077 0.0000 0.0000 24415.1073 -37046.7391 310.2704 -61461.8463 -36872.5939 309.8393 251.8203 259.1929 349899.7091 13.5346 13.7279 LDB: ============= START OF LOAD BALANCING ============== 62838.1 LDB: ============== END OF LOAD BALANCING =============== 62838.1 LDB: =============== DONE WITH MIGRATION ================ 62838.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62838.5 LDB: Largest compute 216 load 0.043515 is 13.3% of average load 0.327831 LDB: Average compute 0.011190 is 3.4% of average load 0.327831 LDB: TIME 62838.5 LOAD: AVG 0.327831 MAX 0.352353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62838.5 LOAD: AVG 0.327831 MAX 0.352353 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62838.5 LOAD: AVG 0.327831 MAX 0.34561 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62838.5 LDB: =============== DONE WITH MIGRATION ================ 62838.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45462000 -125.842 -4.16285 198.858 -4.16285 -483.2 -229.632 198.858 -229.632 -416.985 GPRESSURE: 45462000 -167.163 25.3961 177.533 57.3077 -501.193 -176.475 105.367 -238.498 -346.449 PRESSAVG: 45462000 48.0955 -14.5416 7.73198 -14.5416 -44.9404 14.9834 7.73198 14.9834 -6.70516 GPRESSAVG: 45462000 48.4643 -16.1103 9.35193 -16.65 -45.5943 14.3723 7.5903 14.2266 -5.68302 TIMING: 45462000 CPU: 62838.5, 0.00932895/step Wall: 62838.5, 0.00932895/step, 11.7597 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45462000 1908.8803 10521.9994 6839.9692 85.7106 -81268.1481 401.0739 0.0000 0.0000 24254.7912 -37255.7235 308.2330 -61510.5147 -37088.5769 310.7558 -342.0092 -338.2684 350616.8134 -1.1833 -0.9377 PRESSURE: 45462500 252.085 44.284 106.157 44.284 -457.276 -305.236 106.157 -305.236 210.866 GPRESSURE: 45462500 245.391 23.9211 39.3454 68.0943 -376.073 -125.613 46.7811 -369.869 111.478 PRESSAVG: 45462500 41.5673 -36.0925 -11.6372 -36.0925 -42.952 -67.2508 -11.6372 -67.2508 28.0408 GPRESSAVG: 45462500 41.7029 -36.6772 -10.8898 -35.4087 -43.189 -65.5837 -13.6079 -68.7296 28.7122 TIMING: 45462500 CPU: 62843.1, 0.00923986/step Wall: 62843.1, 0.00923986/step, 11.6461 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45462500 1870.6342 10416.3743 6826.5231 96.1829 -81240.3258 423.9737 0.0000 0.0000 24398.3698 -37208.2679 310.0577 -61606.6376 -37028.8291 309.2869 1.8914 -6.4012 351216.3558 8.8854 9.0754 PRESSURE: 45463000 -92.0223 18.414 39.5723 18.414 160.891 -74.326 39.5723 -74.326 -3.64873 GPRESSURE: 45463000 -11.0531 -14.0935 178.689 18.1174 97.1313 121.052 85.5005 -0.552196 -4.69164 PRESSAVG: 45463000 -14.537 -23.6284 -7.43865 -23.6284 -24.6977 20.3753 -7.43865 20.3753 -14.8012 GPRESSAVG: 45463000 -14.772 -24.4582 -6.75357 -24.1833 -25.3618 21.6103 -5.99708 20.2278 -14.4871 TIMING: 45463000 CPU: 62847.7, 0.0092317/step Wall: 62847.7, 0.0092317/step, 11.6345 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45463000 1926.7784 10425.4779 6844.6407 87.7651 -81772.4524 740.8268 0.0000 0.0000 24574.0887 -37172.8748 312.2907 -61746.9635 -36986.9806 310.0870 21.7399 27.1288 350681.2373 -18.0120 -18.2070 LDB: ============= START OF LOAD BALANCING ============== 62852.9 LDB: ============== END OF LOAD BALANCING =============== 62852.9 LDB: =============== DONE WITH MIGRATION ================ 62853 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62853.3 LDB: Largest compute 3084 load 0.045137 is 13.7% of average load 0.329467 LDB: Average compute 0.011235 is 3.4% of average load 0.329467 LDB: TIME 62853.3 LOAD: AVG 0.329467 MAX 0.355891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62853.3 LOAD: AVG 0.329467 MAX 0.355891 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62853.3 LOAD: AVG 0.329467 MAX 0.347104 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62853.3 LDB: =============== DONE WITH MIGRATION ================ 62853.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45463500 -407.821 180.602 104.025 180.602 152.906 184.089 104.025 184.089 -92.0648 GPRESSURE: 45463500 -372.753 164.53 144.226 155.392 61.8817 342.342 166.222 42.5573 -29.4492 PRESSAVG: 45463500 84.0778 -18.7941 6.56565 -18.7941 -26.8674 -34.1826 6.56565 -34.1826 8.53305 GPRESSAVG: 45463500 83.2915 -17.5761 6.7412 -18.9429 -26.5089 -32.0477 4.97668 -33.5899 10.3885 TIMING: 45463500 CPU: 62852.4, 0.00928551/step Wall: 62852.4, 0.00928551/step, 11.701 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45463500 1918.0877 10434.5759 6830.7070 99.1004 -81271.3404 533.3526 0.0000 0.0000 24252.2367 -37203.2802 308.2006 -61455.5169 -37033.8806 310.0634 -115.6601 -113.4401 349964.8393 21.9145 22.3904 PRESSURE: 45464000 315.598 -19.0236 -90.9063 -19.0236 -228.876 427.534 -90.9063 427.534 113.017 GPRESSURE: 45464000 263.335 -69.7218 -127.373 -1.46921 -168.412 382.615 -77.0693 175.383 130.417 PRESSAVG: 45464000 9.84608 -21.1756 4.18874 -21.1756 11.5999 -10.2363 4.18874 -10.2363 -8.4413 GPRESSAVG: 45464000 10.8551 -22.5444 4.06938 -20.8107 10.809 -10.8719 4.67146 -8.61364 -9.48571 TIMING: 45464000 CPU: 62857, 0.00924281/step Wall: 62857, 0.00924281/step, 11.6459 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45464000 1884.8342 10461.5499 6849.0546 87.8426 -81495.8917 534.9687 0.0000 0.0000 24503.4213 -37174.2205 311.3927 -61677.6417 -36999.1678 310.0551 66.5797 75.1134 350917.8383 4.3349 4.0595 PRESSURE: 45464500 -332.421 15.9657 -154.738 15.9657 493.95 128.373 -154.738 128.373 70.5113 GPRESSURE: 45464500 -246.205 -35.9664 -170.82 -107.916 473.662 204.272 -94.9083 284.885 41.0959 PRESSAVG: 45464500 16.0772 39.9806 -47.8472 39.9806 26.5454 -43.83 -47.8472 -43.83 16.6731 GPRESSAVG: 45464500 15.4354 39.7355 -47.6235 39.1478 26.4453 -40.8361 -49.9734 -46.9444 16.1052 TIMING: 45464500 CPU: 62861.6, 0.00921812/step Wall: 62861.6, 0.00921812/step, 11.6136 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45464500 1897.9146 10543.4981 6842.4182 90.9991 -81510.4815 583.4587 0.0000 0.0000 24455.1748 -37097.0180 310.7795 -61552.1929 -36922.5071 310.8346 77.3470 89.5175 349264.5877 19.7652 19.3286 LDB: ============= START OF LOAD BALANCING ============== 62867.8 LDB: ============== END OF LOAD BALANCING =============== 62867.8 LDB: =============== DONE WITH MIGRATION ================ 62867.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62868.2 LDB: Largest compute 454 load 0.042283 is 12.8% of average load 0.330084 LDB: Average compute 0.011253 is 3.4% of average load 0.330084 LDB: TIME 62868.2 LOAD: AVG 0.330084 MAX 0.358226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62868.2 LOAD: AVG 0.330084 MAX 0.358226 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62868.2 LOAD: AVG 0.330084 MAX 0.347785 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62868.2 LDB: =============== DONE WITH MIGRATION ================ 62868.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45465000 WRITING COORDINATES TO RESTART FILE AT STEP 45465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45465000 -178.248 73.2408 -153.441 73.2408 -335.756 -19.3528 -153.441 -19.3528 42.6987 GPRESSURE: 45465000 -131.934 -31.6744 -84.6359 86.0827 -347.422 43.6962 -236.521 -192.951 40.1235 PRESSAVG: 45465000 -14.3028 8.99109 -32.2701 8.99109 -20.9508 10.4875 -32.2701 10.4875 -2.10852 GPRESSAVG: 45465000 -14.6076 6.93707 -31.6955 11.0515 -19.3155 8.46398 -30.1482 12.2889 -2.67889 TIMING: 45465000 CPU: 62866.3, 0.00943323/step Wall: 62866.3, 0.00943323/step, 11.8832 hours remaining, 3914.324219 MB of memory 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 1900.8098 10507.6842 6862.7249 91.2861 -81472.4366 443.2249 0.0000 0.0000 24364.8480 -37301.8588 309.6317 -61666.7067 -37120.9273 310.1992 -157.1019 -146.4107 349021.0094 -12.4540 -12.2007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45465000 PRESSURE: 45465500 130.102 228.5 66.5196 228.5 -211.712 -131.662 66.5196 -131.662 15.97 GPRESSURE: 45465500 254.892 180.614 176.861 10.0532 -177.963 -234.803 -21.5222 220.32 -87.6248 PRESSAVG: 45465500 12.39 -7.33546 3.4139 -7.33546 -0.654748 54.005 3.4139 54.005 -10.5367 GPRESSAVG: 45465500 11.6663 -6.91271 3.44542 -8.92025 -2.82624 54.5867 2.4875 54.5804 -10.7609 TIMING: 45465500 CPU: 62871, 0.00932602/step Wall: 62871, 0.00932602/step, 11.7469 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45465500 1895.9267 10427.6391 6882.5472 83.4357 -81207.6564 424.4466 0.0000 0.0000 24303.0518 -37190.6093 308.8463 -61493.6611 -37021.7988 309.7607 -21.8801 -3.5653 351324.4846 0.3995 -0.6403 PRESSURE: 45466000 -204.042 -139.403 -184.791 -139.403 155.102 -31.967 -184.791 -31.967 -239.665 GPRESSURE: 45466000 -211.223 -113.971 -162.189 36.2182 146.4 224.273 -273.206 -156.73 -210.477 PRESSAVG: 45466000 66.1242 -33.1474 -20.8409 -33.1474 -86.0886 -18.0848 -20.8409 -18.0848 -12.0811 GPRESSAVG: 45466000 63.7041 -32.8472 -22.3697 -32.8567 -86.6307 -18.6203 -19.0499 -17.9191 -11.7249 TIMING: 45466000 CPU: 62875.6, 0.00925978/step Wall: 62875.6, 0.00925978/step, 11.6622 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45466000 1934.5387 10453.5073 6825.3205 88.1546 -81297.5350 534.0740 0.0000 0.0000 24364.3130 -37097.6268 309.6249 -61461.9398 -36914.8234 310.3819 -96.2016 -91.7665 351447.7319 -10.6818 -11.5505 PRESSURE: 45466500 907.553 343.816 -218.573 343.816 612.765 520.981 -218.573 520.981 -138.636 GPRESSURE: 45466500 865.384 286.948 -2.68877 256.777 593.995 395.887 -364.66 481.312 -50.4296 PRESSAVG: 45466500 -52.5963 -30.584 -2.39448 -30.584 24.1424 69.9775 -2.39448 69.9775 8.70944 GPRESSAVG: 45466500 -53.2872 -30.4972 -1.98361 -30.2851 24.0404 71.2515 -3.07692 70.5973 8.55811 TIMING: 45466500 CPU: 62880.2, 0.00917031/step Wall: 62880.2, 0.00917031/step, 11.5482 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45466500 1925.5784 10441.8867 6867.6851 89.0701 -81586.4829 857.2064 0.0000 0.0000 24335.7964 -37069.2598 309.2625 -61405.0562 -36880.7863 310.6813 460.5608 469.6498 351245.9253 -6.5815 -6.8962 LDB: ============= START OF LOAD BALANCING ============== 62882.6 LDB: ============== END OF LOAD BALANCING =============== 62882.6 LDB: =============== DONE WITH MIGRATION ================ 62882.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62883 LDB: Largest compute 454 load 0.041540 is 12.7% of average load 0.326290 LDB: Average compute 0.011173 is 3.4% of average load 0.326290 LDB: TIME 62883 LOAD: AVG 0.32629 MAX 0.352418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62883 LOAD: AVG 0.32629 MAX 0.352418 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62883 LOAD: AVG 0.32629 MAX 0.343904 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62883 LDB: =============== DONE WITH MIGRATION ================ 62883 Info: useSync: 1 useProxySync: 0 PRESSURE: 45467000 -7.64862 -134.223 157.215 -134.223 -16.8908 -40.6607 157.215 -40.6607 88.8596 GPRESSURE: 45467000 120.902 -45.3567 51.818 -51.7659 108.745 -91.5995 305.788 -34.1663 -160.78 PRESSAVG: 45467000 1.36675 -37.3958 -88.0824 -37.3958 -32.9396 70.751 -88.0824 70.751 -29.5022 GPRESSAVG: 45467000 2.09321 -37.7087 -88.3311 -36.5539 -32.1332 70.9045 -87.9352 69.576 -31.0601 TIMING: 45467000 CPU: 62884.8, 0.00931045/step Wall: 62884.8, 0.00931045/step, 11.7234 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45467000 1898.5849 10365.1372 6836.9098 91.8950 -81166.0923 478.2492 0.0000 0.0000 24142.1509 -37353.1653 306.8016 -61495.3162 -37187.3878 308.8692 21.4401 22.9556 350973.7110 -20.3584 -20.3667 PRESSURE: 45467500 480.828 84.8023 -253.473 84.8023 -356.38 -148.329 -253.473 -148.329 -268.353 GPRESSURE: 45467500 356.839 5.26059 -287.859 -28.1917 -246.434 -168.933 -183.39 -222.482 -197.917 PRESSAVG: 45467500 -9.71181 -2.99019 10.8847 -2.99019 8.47197 56.204 10.8847 56.204 10.3899 GPRESSAVG: 45467500 -9.69247 -2.40633 10.4396 -1.87838 6.9423 56.555 10.2637 58.6344 11.061 TIMING: 45467500 CPU: 62889.4, 0.00920877/step Wall: 62889.4, 0.00920877/step, 11.5941 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45467500 1898.2619 10455.9361 6882.7563 98.9632 -81410.2821 613.9065 0.0000 0.0000 24541.5644 -36918.8936 311.8774 -61460.4580 -36746.4067 309.4988 -47.9682 -29.1706 351968.9897 3.0500 2.7703 PRESSURE: 45468000 -224.203 -67.37 123.549 -67.37 -780.134 -505.121 123.549 -505.121 74.9641 GPRESSURE: 45468000 -122.433 -116.257 111.134 -99.5429 -653.892 -423.726 180.991 -560.016 -76.7998 PRESSAVG: 45468000 -7.32572 -18.7049 -39.7128 -18.7049 -33.4296 -3.20732 -39.7128 -3.20732 28.7429 GPRESSAVG: 45468000 -5.64892 -17.4549 -39.3927 -18.8342 -33.0924 -1.26628 -39.4484 -2.75348 29.0856 TIMING: 45468000 CPU: 62894.1, 0.00924014/step Wall: 62894.1, 0.00924015/step, 11.6323 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45468000 1902.4091 10412.3178 6918.0722 82.5936 -81167.4949 487.6703 0.0000 0.0000 24425.2541 -36939.1778 310.3993 -61364.4319 -36770.1419 310.1560 -309.7909 -284.3751 351008.0258 -4.0042 -3.2186 LDB: ============= START OF LOAD BALANCING ============== 62897.5 LDB: ============== END OF LOAD BALANCING =============== 62897.5 LDB: =============== DONE WITH MIGRATION ================ 62897.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62897.8 LDB: Largest compute 3083 load 0.044092 is 13.4% of average load 0.328129 LDB: Average compute 0.011225 is 3.4% of average load 0.328129 LDB: TIME 62897.8 LOAD: AVG 0.328129 MAX 0.357888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62897.8 LOAD: AVG 0.328129 MAX 0.357888 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62897.8 LOAD: AVG 0.328129 MAX 0.345688 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62897.8 LDB: =============== DONE WITH MIGRATION ================ 62897.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45468500 -701.092 106.442 -125.685 106.442 -536.356 61.5259 -125.685 61.5259 -628.07 GPRESSURE: 45468500 -617.678 139.645 5.75305 67.826 -537.738 -6.20122 -150.891 94.5933 -572.514 PRESSAVG: 45468500 21.36 8.92378 0.248378 8.92378 -4.72254 -16.8072 0.248378 -16.8072 -10.1465 GPRESSAVG: 45468500 20.6286 7.84073 -1.47762 10.3603 -4.76974 -17.8257 -2.31708 -18.0514 -9.79428 TIMING: 45468500 CPU: 62898.7, 0.00930484/step Wall: 62898.7, 0.00930484/step, 11.7125 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45468500 1918.0286 10371.9970 6897.5914 85.9397 -81222.1059 544.4729 0.0000 0.0000 24524.4409 -36879.6352 311.6598 -61404.0762 -36693.1773 311.8416 -621.8393 -575.9766 351061.0479 2.1636 2.0215 PRESSURE: 45469000 -504.304 33.8193 77.0649 33.8193 84.3443 608.008 77.0649 608.008 56.0684 GPRESSURE: 45469000 -384.032 154.804 109.099 30.5686 17.039 635.181 192.999 479.687 -52.5559 PRESSAVG: 45469000 -38.4098 -6.12856 61.8411 -6.12856 -25.8468 6.58 61.8411 6.58 0.827626 GPRESSAVG: 45469000 -36.3071 -6.17325 60.9002 -6.63575 -27.4033 7.15314 63.8236 6.02542 -0.12325 TIMING: 45469000 CPU: 62903.4, 0.00933794/step Wall: 62903.4, 0.00933795/step, 11.7528 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45469000 1861.4475 10528.3540 6846.6848 87.3311 -81219.8144 400.5989 0.0000 0.0000 24463.4481 -37031.9501 310.8847 -61495.3982 -36850.3055 310.6636 -121.2972 -139.8496 348407.3626 -21.1430 -21.2779 PRESSURE: 45469500 -19.2589 56.7493 86.1845 56.7493 -450.632 425.124 86.1845 425.124 -133.102 GPRESSURE: 45469500 -74.957 -44.116 101.908 248.462 -266.608 278.561 200.64 221.145 -189.221 PRESSAVG: 45469500 -74.0503 -45.3804 40.6625 -45.3804 42.8785 48.6782 40.6625 48.6782 -20.1298 GPRESSAVG: 45469500 -73.636 -46.7461 40.8956 -43.9637 44.4166 48.9757 41.386 47.5122 -19.8249 TIMING: 45469500 CPU: 62908, 0.00927358/step Wall: 62908, 0.00927358/step, 11.6705 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45469500 1969.2738 10435.5236 6852.8110 90.0415 -81299.2790 425.0736 0.0000 0.0000 24572.3628 -36954.1927 312.2688 -61526.5556 -36778.9044 311.2352 -200.9978 -176.9287 349446.5615 -17.1005 -16.3481 LDB: ============= START OF LOAD BALANCING ============== 62912.3 LDB: ============== END OF LOAD BALANCING =============== 62912.3 LDB: =============== DONE WITH MIGRATION ================ 62912.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62912.7 LDB: Largest compute 3083 load 0.047256 is 14.3% of average load 0.330341 LDB: Average compute 0.011258 is 3.4% of average load 0.330341 LDB: TIME 62912.7 LOAD: AVG 0.330341 MAX 0.361461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62912.7 LOAD: AVG 0.330341 MAX 0.361461 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62912.7 LOAD: AVG 0.330341 MAX 0.348153 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62912.7 LDB: =============== DONE WITH MIGRATION ================ 62912.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45470000 -744.09 -200.737 -98.9899 -200.737 -736.004 125.057 -98.9899 125.057 -617.439 GPRESSURE: 45470000 -703.316 -250.281 66.8206 -67.3473 -752.981 24.3458 -99.8173 149.67 -556.784 PRESSAVG: 45470000 -9.42325 41.2012 -38.1369 41.2012 -22.448 0.211357 -38.1369 0.211357 24.0713 GPRESSAVG: 45470000 -8.76664 40.6288 -36.5828 41.9768 -22.6703 -0.347486 -37.4159 2.399 24.1192 TIMING: 45470000 CPU: 62912.7, 0.00932923/step Wall: 62912.7, 0.00932923/step, 11.7393 hours remaining, 3914.324219 MB of memory 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 1906.5938 10530.7001 6893.0207 92.5540 -81545.5434 501.9218 0.0000 0.0000 24386.0715 -37234.6816 309.9014 -61620.7531 -37054.3893 310.5561 -699.1777 -671.0268 349473.2898 -2.6000 -2.4392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45470000 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: 45470500 -162.026 -146.353 -316.428 -146.353 70.5712 -100.639 -316.428 -100.639 -461.681 GPRESSURE: 45470500 -148.402 -16.7507 -258.381 -179.824 3.14292 -178.803 -482.677 -178.363 -378.287 PRESSAVG: 45470500 -4.35265 -33.5033 49.0261 -33.5033 51.7021 -39.9276 49.0261 -39.9276 -12.2792 GPRESSAVG: 45470500 -3.82447 -33.4742 49.2998 -35.5128 50.2083 -40.5623 48.365 -39.9325 -12.5499 TIMING: 45470500 CPU: 62917.4, 0.00937118/step Wall: 62917.4, 0.00937119/step, 11.7908 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45470500 1892.9308 10465.8681 6847.5082 102.5305 -81775.4388 696.0774 0.0000 0.0000 24474.4613 -37296.0626 311.0246 -61770.5240 -37110.6992 310.5783 -184.3788 -174.5154 348965.2984 11.6901 11.2780 PRESSURE: 45471000 132.076 -87.2088 147.969 -87.2088 -603.872 -28.1849 147.969 -28.1849 -191.986 GPRESSURE: 45471000 93.591 129.795 216.087 -94.3989 -476.771 -32.731 38.7828 -125.953 -156.653 PRESSAVG: 45471000 -13.5891 -21.1696 -34.3849 -21.1696 11.9602 27.4745 -34.3849 27.4745 -6.98061 GPRESSAVG: 45471000 -10.9142 -20.7982 -36.6978 -18.6143 10.9491 27.6915 -34.0591 29.6153 -6.47052 TIMING: 45471000 CPU: 62922, 0.0093499/step Wall: 62922, 0.0093499/step, 11.7627 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45471000 1924.0579 10484.7589 6828.5004 93.6281 -81447.3973 443.4756 0.0000 0.0000 24366.8674 -37306.1091 309.6573 -61672.9765 -37123.9867 309.5835 -221.2607 -179.9446 349643.4519 -2.8698 -2.1452 LDB: ============= START OF LOAD BALANCING ============== 62927.3 LDB: ============== END OF LOAD BALANCING =============== 62927.3 LDB: =============== DONE WITH MIGRATION ================ 62927.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62927.7 LDB: Largest compute 1084 load 0.045975 is 14.1% of average load 0.327065 LDB: Average compute 0.011195 is 3.4% of average load 0.327065 LDB: TIME 62927.7 LOAD: AVG 0.327065 MAX 0.361643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62927.7 LOAD: AVG 0.327065 MAX 0.361643 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62927.7 LOAD: AVG 0.327065 MAX 0.344172 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62927.7 LDB: =============== DONE WITH MIGRATION ================ 62927.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45471500 -304.638 -237.783 72.3992 -237.783 -120.057 76.2615 72.3992 76.2615 -139.15 GPRESSURE: 45471500 -313.575 -281.939 98.9644 -125.902 -52.4513 -68.9468 146.098 129.841 -83.8072 PRESSAVG: 45471500 33.7357 32.635 -10.017 32.635 -63.4236 19.0967 -10.017 19.0967 10.2077 GPRESSAVG: 45471500 33.8224 32.9319 -9.87747 31.0706 -64.3717 19.2021 -9.96871 17.142 10.0007 TIMING: 45471500 CPU: 62926.7, 0.00936723/step Wall: 62926.7, 0.00936723/step, 11.7832 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45471500 1947.8979 10356.6223 6834.9265 93.9528 -81528.6354 630.1596 0.0000 0.0000 24176.8605 -37488.2157 307.2427 -61665.0762 -37314.8129 308.6803 -187.9482 -149.9446 350606.2656 -6.4934 -6.8495 PRESSURE: 45472000 -91.8933 -166.036 -124.155 -166.036 -57.2508 -168.64 -124.155 -168.64 780.33 GPRESSURE: 45472000 -59.8267 10.6561 55.2937 -13.7769 99.1468 -152.626 -205.781 -274.422 643.802 PRESSAVG: 45472000 47.7704 -1.6702 9.28589 -1.6702 -73.8122 50.2716 9.28589 50.2716 -15.3863 GPRESSAVG: 45472000 47.7658 -3.47504 7.91512 -0.793611 -73.3687 51.4183 8.87982 50.5396 -15.4323 TIMING: 45472000 CPU: 62931.3, 0.00922013/step Wall: 62931.3, 0.00922013/step, 11.5969 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45472000 1922.8833 10312.3203 6865.4481 95.1179 -81694.8801 854.4516 0.0000 0.0000 24396.4003 -37248.2586 310.0326 -61644.6589 -37079.4615 309.1735 210.3952 227.7075 348714.7487 -13.8094 -13.6784 PRESSURE: 45472500 19.5152 -92.8275 -25.941 -92.8275 516.716 -135.464 -25.941 -135.464 24.2014 GPRESSURE: 45472500 22.8615 -22.1061 -91.8372 33.2532 551.713 -243.166 60.8505 -151.705 18.7734 PRESSAVG: 45472500 46.5153 19.7012 -12.427 19.7012 -5.40045 -50.9878 -12.427 -50.9878 -9.30379 GPRESSAVG: 45472500 47.3082 18.3517 -11.9633 19.4278 -4.85839 -52.0018 -10.4024 -50.4796 -8.52969 TIMING: 45472500 CPU: 62936, 0.00924468/step Wall: 62936, 0.00924468/step, 11.6265 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45472500 1882.1836 10384.7931 6848.0321 89.3624 -81486.1236 604.8089 0.0000 0.0000 24523.7834 -37153.1601 311.6514 -61676.9435 -36971.9659 309.8199 186.8108 197.7826 349206.6597 10.6037 11.3067 LDB: ============= START OF LOAD BALANCING ============== 62942.2 LDB: ============== END OF LOAD BALANCING =============== 62942.2 LDB: =============== DONE WITH MIGRATION ================ 62942.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62942.5 LDB: Largest compute 1084 load 0.043745 is 13.3% of average load 0.329929 LDB: Average compute 0.011248 is 3.4% of average load 0.329929 LDB: TIME 62942.5 LOAD: AVG 0.329929 MAX 0.362028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62942.5 LOAD: AVG 0.329929 MAX 0.362028 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62942.5 LOAD: AVG 0.329929 MAX 0.347045 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62942.5 LDB: =============== DONE WITH MIGRATION ================ 62942.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45473000 -280.582 200.138 42.0835 200.138 -58.9669 -217.895 42.0835 -217.895 -23.7559 GPRESSURE: 45473000 -266.687 323.473 -235.176 44.8767 -2.40802 -359.685 68.7694 -241.398 -32.9132 PRESSAVG: 45473000 61.1927 28.086 19.533 28.086 31.1203 -19.8221 19.533 -19.8221 -8.53091 GPRESSAVG: 45473000 61.3445 28.0651 20.5317 28.1137 31.4352 -20.4129 17.3502 -20.612 -9.43808 TIMING: 45473000 CPU: 62940.6, 0.0093399/step Wall: 62940.6, 0.0093399/step, 11.7449 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45473000 1916.3884 10443.9738 6857.8564 91.8084 -81291.0070 433.6381 0.0000 0.0000 24393.1391 -37154.2028 309.9912 -61547.3419 -36988.7494 310.3972 -121.1015 -100.6694 349205.0288 27.9273 27.7805 PRESSURE: 45473500 -501.477 -60.6834 152.468 -60.6834 119.107 153.038 152.468 153.038 909.782 GPRESSURE: 45473500 -396.167 5.94808 204.869 -89.5508 135.75 74.5966 37.3305 60.7784 888.057 PRESSAVG: 45473500 -56.2186 10.8226 36.8769 10.8226 -8.50382 15.3386 36.8769 15.3386 28.6729 GPRESSAVG: 45473500 -56.9027 10.952 37.5712 10.9485 -8.7049 16.0479 36.8549 14.8254 29.6124 TIMING: 45473500 CPU: 62945.3, 0.00926565/step Wall: 62945.3, 0.00926565/step, 11.6503 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45473500 1847.2773 10528.5347 6777.7979 88.5482 -81613.2670 676.6201 0.0000 0.0000 24340.1920 -37354.2967 309.3183 -61694.4887 -37181.8949 310.0735 175.8040 209.2134 348400.6102 -12.0165 -11.9984 PRESSURE: 45474000 355.778 101.668 30.69 101.668 77.3971 -227.853 30.69 -227.853 62.0029 GPRESSURE: 45474000 185.296 35.1157 8.28909 87.2204 302.065 -305.489 185.499 -89.4972 65.7925 PRESSAVG: 45474000 -7.95788 -4.96372 33.31 -4.96372 18.4835 -21.8627 33.31 -21.8627 0.477746 GPRESSAVG: 45474000 -8.95702 -4.43552 33.2826 -4.42035 18.8988 -22.9429 34.0784 -22.8534 -1.01887 TIMING: 45474000 CPU: 62949.9, 0.00926953/step Wall: 62949.9, 0.00926953/step, 11.6539 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45474000 1924.9656 10386.0088 6839.8629 91.7606 -81522.2971 612.4029 0.0000 0.0000 24292.1150 -37375.1813 308.7074 -61667.2964 -37190.8155 309.6868 165.0592 184.3847 349345.9861 3.6678 2.9743 PRESSURE: 45474500 -409.176 58.9006 -118.252 58.9006 -452.42 131.944 -118.252 131.944 -330.126 GPRESSURE: 45474500 -500.371 163.018 -267.791 95.4932 -261.407 117.434 77.2267 152.835 -373.439 PRESSAVG: 45474500 14.0867 -2.20462 37.5012 -2.20462 2.16987 35.7948 37.5012 35.7948 -30.4993 GPRESSAVG: 45474500 16.0683 -0.0611869 37.8732 -3.08998 1.53312 37.3011 37.0796 35.537 -29.2125 TIMING: 45474500 CPU: 62954.5, 0.00927438/step Wall: 62954.5, 0.00927438/step, 11.6587 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45474500 1968.9519 10398.7898 6917.1405 87.0893 -81556.5007 440.9093 0.0000 0.0000 24342.8965 -37400.7235 309.3527 -61743.6200 -37211.9313 309.8149 -397.2405 -378.4057 348358.4477 -4.7476 -3.8704 LDB: ============= START OF LOAD BALANCING ============== 62957 LDB: ============== END OF LOAD BALANCING =============== 62957 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62957 LDB: ============= START OF LOAD BALANCING ============== 62957.4 LDB: Largest compute 1040 load 0.044361 is 13.4% of average load 0.330228 LDB: Average compute 0.011263 is 3.4% of average load 0.330228 LDB: TIME 62957.4 LOAD: AVG 0.330228 MAX 0.358149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62957.4 LOAD: AVG 0.330228 MAX 0.358149 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62957.4 LOAD: AVG 0.330228 MAX 0.347661 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62957.4 LDB: =============== DONE WITH MIGRATION ================ 62957.4 Info: useSync: 1 useProxySync: 0 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 69.0343 -248.594 -362.407 -248.594 439.487 -283.703 -362.407 -283.703 -508.844 GPRESSURE: 45475000 27.6157 -112.911 -272.815 -149.351 386.043 -64.3193 -243.632 -358.001 -392.843 PRESSAVG: 45475000 -40.8784 12.7191 -9.567 12.7191 61.4216 10.8852 -9.567 10.8852 3.04672 GPRESSAVG: 45475000 -40.7752 10.9625 -6.78317 14.1667 60.5669 9.14041 -9.92726 10.4838 3.4019 TIMING: 45475000 CPU: 62959.2, 0.00935957/step Wall: 62959.2, 0.00935956/step, 11.7645 hours remaining, 3914.324219 MB of memory 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 1886.6327 10382.5871 6847.7166 89.5583 -81332.9089 389.8782 0.0000 0.0000 24485.5938 -37250.9422 311.1661 -61736.5361 -37078.8003 308.9639 -0.1077 6.9386 350224.4666 7.8633 7.7312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45475000 PRESSURE: 45475500 27.775 89.1526 -153.071 89.1526 401.111 -209.058 -153.071 -209.058 426.274 GPRESSURE: 45475500 257.121 170.989 -187.676 137.507 373.297 -74.3969 -35.0169 -83.8124 354.918 PRESSAVG: 45475500 -9.86087 -31.2905 15.0974 -31.2905 18.6676 3.8425 15.0974 3.8425 -0.11028 GPRESSAVG: 45475500 -9.25573 -29.0056 12.8207 -32.3127 17.0778 5.28301 14.6988 2.70515 -0.5469 TIMING: 45475500 CPU: 62963.8, 0.00922538/step Wall: 62963.8, 0.00922538/step, 11.5945 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45475500 1946.7874 10444.5296 6869.8938 94.7618 -81388.8400 652.7101 0.0000 0.0000 24360.4427 -37019.7147 309.5757 -61380.1574 -36846.2666 309.3605 285.0535 328.4455 350724.6819 2.8988 2.4251 PRESSURE: 45476000 -469.424 -396.775 56.7838 -396.775 -304.115 220.232 56.7838 220.232 -200.327 GPRESSURE: 45476000 -424.996 -337.213 -47.1381 -264.296 -329.835 75.2517 145.031 327.601 -189.938 PRESSAVG: 45476000 -38.5398 -44.8896 -16.7546 -44.8896 0.846405 26.5391 -16.7546 26.5391 -10.8644 GPRESSAVG: 45476000 -40.4616 -43.6824 -16.4554 -44.8261 -0.000809981 24.0215 -18.4042 27.4449 -9.4182 TIMING: 45476000 CPU: 62968.4, 0.0092228/step Wall: 62968.4, 0.0092228/step, 11.59 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45476000 1906.1534 10499.1713 6810.8220 83.2066 -81136.8896 566.2065 0.0000 0.0000 24430.1699 -36841.1599 310.4618 -61271.3298 -36672.4113 310.2077 -324.6223 -314.9230 351438.8677 -16.1859 -16.6269 LDB: ============= START OF LOAD BALANCING ============== 62971.8 LDB: ============== END OF LOAD BALANCING =============== 62971.8 LDB: =============== DONE WITH MIGRATION ================ 62971.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62972.2 LDB: Largest compute 3084 load 0.042570 is 12.9% of average load 0.329853 LDB: Average compute 0.011219 is 3.4% of average load 0.329853 LDB: TIME 62972.2 LOAD: AVG 0.329853 MAX 0.364891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62972.2 LOAD: AVG 0.329853 MAX 0.364891 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62972.2 LOAD: AVG 0.329853 MAX 0.34738 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62972.2 LDB: =============== DONE WITH MIGRATION ================ 62972.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45476500 414.69 1.85799 103.277 1.85799 181.269 -106.268 103.277 -106.268 57.4485 GPRESSURE: 45476500 373.805 -7.07111 2.90644 -156.581 334.111 -21.7766 -28.2595 -205.071 -47.4856 PRESSAVG: 45476500 -43.9189 -101.328 -54.5705 -101.328 47.4603 43.115 -54.5705 43.115 6.71247 GPRESSAVG: 45476500 -44.0667 -100.478 -56.1703 -100.033 48.0897 44.671 -54.2257 42.4753 5.88495 TIMING: 45476500 CPU: 62973.1, 0.00936915/step Wall: 62973.1, 0.00936915/step, 11.7726 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45476500 1884.8994 10329.9146 6856.8517 87.7141 -81642.5388 796.4439 0.0000 0.0000 24470.1999 -37216.5151 310.9705 -61686.7150 -37031.8554 310.4229 217.8024 220.1435 348069.9048 3.4179 3.3027 PRESSURE: 45477000 -559.33 2.06595 -7.62901 2.06595 -911.804 -256.743 -7.62901 -256.743 183.733 GPRESSURE: 45477000 -698.446 -204.334 -83.1285 -132.302 -706.258 -300.588 -42.9854 -135.311 184.686 PRESSAVG: 45477000 3.82259 -46.5773 -9.36868 -46.5773 11.7118 49.9956 -9.36868 49.9956 -33.6363 GPRESSAVG: 45477000 5.26931 -47.3338 -9.22831 -47.2224 10.7214 51.5701 -11.5345 49.5082 -32.0607 TIMING: 45477000 CPU: 62977.8, 0.00934684/step Wall: 62977.8, 0.00934684/step, 11.7433 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45477000 1883.6096 10392.7498 6874.3363 89.1377 -81269.9841 332.2646 0.0000 0.0000 24290.6216 -37407.2646 308.6884 -61697.8862 -37228.4242 308.3924 -429.1339 -406.6726 350165.5880 -6.0340 -5.3567 PRESSURE: 45477500 -79.5722 40.4127 49.7645 40.4127 -789.797 70.6693 49.7645 70.6693 -659.803 GPRESSURE: 45477500 -74.7214 134.659 -25.8976 130.465 -665.586 239.165 116.023 93.8385 -785.262 PRESSAVG: 45477500 21.0999 32.0827 -24.4592 32.0827 21.7695 38.568 -24.4592 38.568 6.0893 GPRESSAVG: 45477500 20.4015 32.5405 -24.8743 30.926 20.9241 38.223 -23.1857 39.2991 4.62906 TIMING: 45477500 CPU: 62982.5, 0.00943129/step Wall: 62982.5, 0.00943129/step, 11.8481 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45477500 1901.4758 10395.9919 6909.7465 87.6993 -81207.7469 326.4826 0.0000 0.0000 24407.9721 -37178.3786 310.1797 -61586.3507 -37006.7768 308.9514 -509.7241 -508.5233 349467.1959 16.3196 15.3182 LDB: ============= START OF LOAD BALANCING ============== 62986.9 LDB: ============== END OF LOAD BALANCING =============== 62986.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62986.9 LDB: ============= START OF LOAD BALANCING ============== 62987.2 LDB: Largest compute 1040 load 0.043484 is 13.2% of average load 0.328463 LDB: Average compute 0.011214 is 3.4% of average load 0.328463 LDB: TIME 62987.2 LOAD: AVG 0.328463 MAX 0.352094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 62987.2 LOAD: AVG 0.328463 MAX 0.352094 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 62987.2 LOAD: AVG 0.328463 MAX 0.346209 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 62987.2 LDB: =============== DONE WITH MIGRATION ================ 62987.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45478000 48.7152 -390.038 166.362 -390.038 344.65 -35.7254 166.362 -35.7254 -362.878 GPRESSURE: 45478000 232.253 -451.211 159.887 -177.261 304.77 -155.982 247.445 -80.2223 -488.042 PRESSAVG: 45478000 17.1653 -26.3396 20.8388 -26.3396 -28.2044 54.1588 20.8388 54.1588 20.5658 GPRESSAVG: 45478000 17.756 -26.7553 21.3166 -25.0825 -26.9299 53.5953 20.4516 53.5023 19.7143 TIMING: 45478000 CPU: 62987.2, 0.00931194/step Wall: 62987.2, 0.00931194/step, 11.6968 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45478000 1950.6901 10433.6980 6858.8178 99.3753 -81213.3296 595.3993 0.0000 0.0000 24547.0137 -36728.3354 311.9466 -61275.3490 -36548.7436 311.2093 10.1626 16.3269 350392.2170 3.1756 3.5135 PRESSURE: 45478500 -200.275 -444.047 -142.959 -444.047 352.26 -231.079 -142.959 -231.079 305.21 GPRESSURE: 45478500 -99.8323 -259.828 8.97732 -448.497 364.642 -175.575 36.2384 -202.347 220.776 PRESSAVG: 45478500 45.4982 -74.3927 -4.03638 -74.3927 -46.6927 26.177 -4.03638 26.177 14.2538 GPRESSAVG: 45478500 46.4376 -73.9419 -2.99078 -73.9621 -46.5216 24.9269 -3.00326 26.0152 13.1045 TIMING: 45478500 CPU: 62991.8, 0.00929922/step Wall: 62991.8, 0.00929922/step, 11.6796 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45478500 1913.2149 10506.3065 6861.5692 92.3086 -81397.5040 584.0212 0.0000 0.0000 24458.5023 -36981.5813 310.8218 -61440.0836 -36815.3366 311.2432 152.3982 161.8620 349416.5319 4.3531 4.3401 PRESSURE: 45479000 17.1985 -7.35909 39.8769 -7.35909 125.977 -412.481 39.8769 -412.481 93.3808 GPRESSURE: 45479000 -75.3944 -65.3905 194.621 -105.122 216.676 -388.85 84.9145 -285.86 161.513 PRESSAVG: 45479000 -61.6842 -48.0276 16.1029 -48.0276 44.3006 10.8063 16.1029 10.8063 17.4866 GPRESSAVG: 45479000 -59.4317 -46.1085 14.9276 -50.1594 41.9478 8.03901 15.378 10.9228 17.4269 TIMING: 45479000 CPU: 62996.5, 0.00926148/step Wall: 62996.5, 0.00926148/step, 11.6309 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45479000 1927.2297 10437.9841 6814.4794 98.4021 -81459.5100 621.2103 0.0000 0.0000 24410.5997 -37149.6046 310.2131 -61560.2043 -36970.0554 311.3027 78.8520 100.9314 349167.5626 0.0343 -0.0190 LDB: ============= START OF LOAD BALANCING ============== 63001.7 LDB: ============== END OF LOAD BALANCING =============== 63001.7 LDB: =============== DONE WITH MIGRATION ================ 63001.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63002.1 LDB: Largest compute 3084 load 0.044894 is 13.6% of average load 0.328930 LDB: Average compute 0.011241 is 3.4% of average load 0.328930 LDB: TIME 63002.1 LOAD: AVG 0.32893 MAX 0.357468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63002.1 LOAD: AVG 0.32893 MAX 0.357468 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63002.1 LOAD: AVG 0.32893 MAX 0.346645 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63002.1 LDB: =============== DONE WITH MIGRATION ================ 63002.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45479500 114.338 238.792 -46.935 238.792 -8.57596 280.377 -46.935 280.377 322.466 GPRESSURE: 45479500 6.8236 -63.3711 -264.8 21.1275 105.387 340.319 162.557 115.063 307.31 PRESSAVG: 45479500 -35.517 -71.1545 30.892 -71.1545 40.9416 12.884 30.892 12.884 8.90353 GPRESSAVG: 45479500 -35.1249 -73.0007 28.9376 -69.7278 39.7392 14.7515 29.7318 10.9345 9.67793 TIMING: 45479500 CPU: 63001.1, 0.00934507/step Wall: 63001.1, 0.00934507/step, 11.7345 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45479500 1851.4800 10374.2184 6828.9428 96.1043 -81282.1857 535.1400 0.0000 0.0000 24310.2703 -37286.0299 308.9381 -61596.3001 -37104.7159 310.1875 142.7427 139.8403 349544.5841 4.7760 4.7641 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 162.214 167.768 66.5987 167.768 -346.531 -156.174 66.5987 -156.174 -39.1762 GPRESSURE: 45480000 265.822 164.721 221.05 168.272 -400.352 -105.16 68.3665 79.4031 -80.3785 PRESSAVG: 45480000 7.75966 -3.97669 -25.5726 -3.97669 -50.0941 -6.65026 -25.5726 -6.65026 -10.6254 GPRESSAVG: 45480000 8.18028 -2.79935 -27.0509 -5.15495 -52.4642 -7.96461 -25.4139 -5.31046 -10.1902 TIMING: 45480000 CPU: 63005.8, 0.00931735/step Wall: 63005.8, 0.00931735/step, 11.6985 hours remaining, 3914.324219 MB of memory 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 1874.2860 10453.6177 6829.2717 85.2217 -81307.5881 635.6980 0.0000 0.0000 24284.9404 -37144.5528 308.6162 -61429.4932 -36964.7710 309.5176 -74.4975 -71.6362 350607.0109 -17.6533 -18.1580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45480000 PRESSURE: 45480500 136.541 66.0866 157.883 66.0866 -211.846 163.69 157.883 163.69 -5.3655 GPRESSURE: 45480500 163.196 4.1605 179.014 169.824 -150.55 190.644 174.988 219.67 -6.35027 PRESSAVG: 45480500 19.4286 -21.6163 -17.3264 -21.6163 25.8894 2.40394 -17.3264 2.40394 56.2034 GPRESSAVG: 45480500 20.4066 -23.9476 -14.7869 -21.0042 25.1166 4.39304 -17.4691 1.86041 55.5096 TIMING: 45480500 CPU: 63010.4, 0.00932156/step Wall: 63010.4, 0.00932156/step, 11.7024 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45480500 1911.9793 10512.2372 6817.1945 94.2690 -81123.4304 410.3153 0.0000 0.0000 24273.2948 -37104.1402 308.4682 -61377.4351 -36933.3942 310.0581 -26.8902 2.0986 350249.2528 33.8405 33.6776 LDB: ============= START OF LOAD BALANCING ============== 63016.7 LDB: ============== END OF LOAD BALANCING =============== 63016.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63016.7 LDB: ============= START OF LOAD BALANCING ============== 63017 LDB: Largest compute 590 load 0.044239 is 13.4% of average load 0.329036 LDB: Average compute 0.011233 is 3.4% of average load 0.329036 LDB: TIME 63017 LOAD: AVG 0.329036 MAX 0.358803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63017 LOAD: AVG 0.329036 MAX 0.358803 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63017 LOAD: AVG 0.329036 MAX 0.346892 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63017 LDB: =============== DONE WITH MIGRATION ================ 63017.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45481000 -105.709 369.006 -154.97 369.006 -41.175 -349.989 -154.97 -349.989 -26.4727 GPRESSURE: 45481000 -81.3808 337.694 56.6779 453.348 -58.1198 -211.433 -344.156 -384.684 9.67705 PRESSAVG: 45481000 -110.169 -9.27612 -14.7161 -9.27612 47.1374 -26.3845 -14.7161 -26.3845 4.75624 GPRESSAVG: 45481000 -110.12 -8.70751 -14.3328 -9.06446 45.8671 -23.9509 -14.9302 -25.8865 3.9595 TIMING: 45481000 CPU: 63015.1, 0.00940211/step Wall: 63015.1, 0.00940211/step, 11.8023 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45481000 1950.6942 10467.9704 6765.0126 97.4325 -81677.9418 736.4023 0.0000 0.0000 24376.1296 -37284.3002 309.7750 -61660.4298 -37105.2579 309.8734 -57.7856 -43.2745 350057.3000 -19.4250 -20.0977 PRESSURE: 45481500 94.4376 -84.7319 -11.3703 -84.7319 208.825 -421.42 -11.3703 -421.42 170.425 GPRESSURE: 45481500 -23.34 23.2026 62.4606 -4.6378 314.657 -340.522 226.444 -326.356 201.485 PRESSAVG: 45481500 -8.74851 7.54161 32.4333 7.54161 39.3797 -40.4031 32.4333 -40.4031 -9.31304 GPRESSAVG: 45481500 -12.1694 9.11352 32.9838 6.22805 39.6888 -41.6575 33.1426 -38.4017 -8.77 TIMING: 45481500 CPU: 63019.8, 0.00925235/step Wall: 63019.8, 0.00925235/step, 11.613 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45481500 1887.4190 10478.8313 6850.3820 89.8908 -81302.9772 321.8862 0.0000 0.0000 24500.7637 -37173.8043 311.3589 -61674.5680 -36992.8468 310.7078 157.8958 164.2672 348565.3525 7.1060 6.2498 PRESSURE: 45482000 -360.9 137.432 -150.462 137.432 -336.265 -40.5801 -150.462 -40.5801 -294.78 GPRESSURE: 45482000 -341.667 -40.3288 -95.876 106.773 -349.473 76.3223 -92.9185 -133.694 -266.739 PRESSAVG: 45482000 6.31378 13.8473 6.14462 13.8473 -11.0894 -33.984 6.14462 -33.984 -9.6299 GPRESSAVG: 45482000 6.8251 14.6745 5.80228 12.9863 -11.1936 -32.8068 5.42394 -33.1914 -9.65748 TIMING: 45482000 CPU: 63024.4, 0.00924698/step Wall: 63024.4, 0.00924698/step, 11.605 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45482000 1937.3363 10499.9925 6833.7956 88.9308 -81297.1924 160.1327 0.0000 0.0000 24247.0183 -37529.9862 308.1343 -61777.0045 -37356.0736 309.4044 -330.6485 -319.2930 349675.3116 -4.8018 -4.6753 PRESSURE: 45482500 415.951 249.575 -116.945 249.575 1038.31 161.534 -116.945 161.534 -54.9772 GPRESSURE: 45482500 414.54 142.929 -124.076 28.7425 958.189 70.2672 -5.51715 60.027 28.5825 PRESSAVG: 45482500 -5.32833 -40.4805 -37.7851 -40.4805 29.5339 -34.8631 -37.7851 -34.8631 -18.8312 GPRESSAVG: 45482500 -5.1757 -42.905 -37.8973 -41.3474 29.973 -34.6736 -38.3788 -33.3952 -18.6934 TIMING: 45482500 CPU: 63029, 0.00929902/step Wall: 63029, 0.00929902/step, 11.669 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45482500 1845.3022 10520.1414 6849.4588 105.8314 -81435.9401 491.3882 0.0000 0.0000 24319.4699 -37304.3483 309.0550 -61623.8182 -37135.5499 309.8339 466.4267 467.1039 348670.1665 1.7915 2.0346 LDB: ============= START OF LOAD BALANCING ============== 63031.5 LDB: ============== END OF LOAD BALANCING =============== 63031.5 LDB: =============== DONE WITH MIGRATION ================ 63031.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63031.9 LDB: Largest compute 3083 load 0.043575 is 13.2% of average load 0.329987 LDB: Average compute 0.011247 is 3.4% of average load 0.329987 LDB: TIME 63031.9 LOAD: AVG 0.329987 MAX 0.356199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63031.9 LOAD: AVG 0.329987 MAX 0.356199 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63031.9 LOAD: AVG 0.329987 MAX 0.347777 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63031.9 LDB: =============== DONE WITH MIGRATION ================ 63031.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45483000 -133.953 -120.045 -98.4819 -120.045 -518.621 21.2565 -98.4819 21.2565 -402.296 GPRESSURE: 45483000 -171.686 -292.279 -65.4993 -211.748 -453.792 174.627 -88.3598 -41.1533 -395.551 PRESSAVG: 45483000 -40.9991 -11.9154 -46.6866 -11.9154 32.2582 51.2299 -46.6866 51.2299 -13.0321 GPRESSAVG: 45483000 -42.1822 -9.22192 -47.1398 -11.564 30.9394 51.5492 -46.4784 48.5094 -12.5977 TIMING: 45483000 CPU: 63033.7, 0.00928097/step Wall: 63033.7, 0.00928098/step, 11.645 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45483000 1906.3281 10461.3720 6874.1687 85.0427 -81585.4399 515.6644 0.0000 0.0000 24356.0140 -37386.8501 309.5194 -61742.8640 -37204.2626 310.4323 -351.6235 -340.3429 349019.8707 -7.2577 -7.9468 PRESSURE: 45483500 58.4721 -72.8087 144.412 -72.8087 499.459 227.89 144.412 227.89 -304.814 GPRESSURE: 45483500 62.5337 39.0064 239.235 -84.7694 402.958 73.8111 -130.222 21.3902 -130.599 PRESSAVG: 45483500 1.2896 -47.6351 -54.3674 -47.6351 4.19084 -48.8208 -54.3674 -48.8208 -6.73177 GPRESSAVG: 45483500 1.49061 -48.3772 -54.3755 -46.7481 4.26105 -48.3229 -54.1144 -47.2705 -7.12773 TIMING: 45483500 CPU: 63038.3, 0.00926904/step Wall: 63038.3, 0.00926904/step, 11.6288 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45483500 1917.4228 10408.4095 6825.8266 94.8083 -81743.7273 689.1626 0.0000 0.0000 24205.5841 -37602.5135 307.6077 -61808.0976 -37431.0219 309.5963 84.3724 111.6308 347916.5910 -0.4171 -0.4587 PRESSURE: 45484000 -259.266 137.237 -267.654 137.237 -431.626 361.231 -267.654 361.231 125.084 GPRESSURE: 45484000 -249.413 13.6922 -209.639 5.96612 -371.04 329.782 -339.343 322.118 74.356 PRESSAVG: 45484000 10.451 7.91401 26.4492 7.91401 42.1944 -27.4156 26.4492 -27.4156 -11.7048 GPRESSAVG: 45484000 10.6407 6.37851 27.654 9.27174 40.3582 -24.8757 26.3753 -27.1359 -11.3415 TIMING: 45484000 CPU: 63043, 0.0093133/step Wall: 63043, 0.0093133/step, 11.683 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45484000 1922.7285 10436.1794 6891.3569 91.6384 -81964.5187 735.9590 0.0000 0.0000 24415.5642 -37471.0923 310.2762 -61886.6565 -37294.8148 309.6800 -188.6028 -182.0322 348006.7222 13.6469 13.2191 LDB: ============= START OF LOAD BALANCING ============== 63046.4 LDB: ============== END OF LOAD BALANCING =============== 63046.4 LDB: =============== DONE WITH MIGRATION ================ 63046.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63046.7 LDB: Largest compute 590 load 0.042595 is 13.0% of average load 0.328437 LDB: Average compute 0.011242 is 3.4% of average load 0.328437 LDB: TIME 63046.7 LOAD: AVG 0.328437 MAX 0.354974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63046.7 LOAD: AVG 0.328437 MAX 0.354974 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63046.7 LOAD: AVG 0.328437 MAX 0.34624 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63046.8 LDB: =============== DONE WITH MIGRATION ================ 63046.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45484500 -259.007 55.4525 -123.507 55.4525 -148.713 242.398 -123.507 242.398 -29.065 GPRESSURE: 45484500 -398.248 142.597 -129.239 -62.8887 -12.0113 163.755 -70.1021 123.031 -16.551 PRESSAVG: 45484500 53.8179 42.8583 -9.19241 42.8583 -0.534809 -3.29553 -9.19241 -3.29553 28.8454 GPRESSAVG: 45484500 53.1122 44.0534 -10.3807 43.5034 -1.55813 -4.92088 -7.02307 -1.89434 30.0973 TIMING: 45484500 CPU: 63047.6, 0.00928997/step Wall: 63047.6, 0.00928997/step, 11.6525 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45484500 1894.7981 10365.1318 6826.9843 90.9715 -81775.0742 711.0403 0.0000 0.0000 24474.2903 -37411.8578 311.0225 -61886.1481 -37227.3887 309.0082 -145.5949 -142.2699 349666.4954 27.3761 27.2171 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 -385.858 -38.142 -147.38 -38.142 119.322 -37.0312 -147.38 -37.0312 -44.2855 GPRESSURE: 45485000 -397.741 -160.354 -138.082 -19.6889 215.502 -46.5225 -49.9299 -95.82 -73.4451 PRESSAVG: 45485000 -27.8648 2.36377 -68.1037 2.36377 47.6119 -29.557 -68.1037 -29.557 13.5187 GPRESSAVG: 45485000 -28.6861 2.4911 -70.2308 1.188 46.0124 -30.7965 -66.8005 -29.1626 12.0579 TIMING: 45485000 CPU: 63052.3, 0.00931314/step Wall: 63052.3, 0.00931313/step, 11.6802 hours remaining, 3914.324219 MB of memory 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 1898.9620 10390.5403 6820.5275 98.6417 -81356.6118 481.6902 0.0000 0.0000 24523.7145 -37142.5355 311.6506 -61666.2501 -36969.4422 309.1033 -103.6070 -85.2279 350934.5535 11.0886 9.7947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45485000 PRESSURE: 45485500 192.56 89.2959 -56.083 89.2959 393.937 265.715 -56.083 265.715 -596.677 GPRESSURE: 45485500 366.935 52.9611 -41.487 276.611 158.458 118.881 -56.9183 86.8402 -499.697 PRESSAVG: 45485500 82.0079 -2.62977 6.32708 -2.62977 41.6855 62.1607 6.32708 62.1607 -0.769069 GPRESSAVG: 45485500 82.4215 -4.41523 7.75478 0.893552 41.0855 62.5562 4.41947 60.9259 -0.450864 TIMING: 45485500 CPU: 63056.9, 0.00927358/step Wall: 63056.9, 0.00927359/step, 11.6293 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45485500 1910.0513 10430.4408 6866.6438 92.7602 -81593.0711 627.1232 0.0000 0.0000 24465.8934 -37200.1584 310.9158 -61666.0518 -37027.2473 309.7624 -3.3932 8.5651 347907.2039 40.9748 41.0187 LDB: ============= START OF LOAD BALANCING ============== 63061.2 LDB: ============== END OF LOAD BALANCING =============== 63061.2 LDB: =============== DONE WITH MIGRATION ================ 63061.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63061.6 LDB: Largest compute 3083 load 0.042954 is 13.0% of average load 0.329994 LDB: Average compute 0.011290 is 3.4% of average load 0.329994 LDB: TIME 63061.6 LOAD: AVG 0.329994 MAX 0.35424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63061.6 LOAD: AVG 0.329994 MAX 0.35424 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63061.6 LOAD: AVG 0.329994 MAX 0.347805 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63061.6 LDB: =============== DONE WITH MIGRATION ================ 63061.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45486000 -263.723 22.7725 -108.939 22.7725 18.0572 152.396 -108.939 152.396 -826.469 GPRESSURE: 45486000 -349.469 -137.275 -50.6814 8.93022 106.567 104.552 -249.186 132.746 -848.373 PRESSAVG: 45486000 -41.86 21.0942 18.6533 21.0942 87.2552 -7.73079 18.6533 -7.73079 16.5517 GPRESSAVG: 45486000 -40.8076 21.7571 18.6217 19.0854 88.5143 -8.11791 14.796 -7.87178 17.0476 TIMING: 45486000 CPU: 63061.5, 0.00925299/step Wall: 63061.5, 0.00925299/step, 11.6022 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45486000 1905.2484 10415.0582 6873.9100 96.3265 -81080.9308 282.6393 0.0000 0.0000 24347.5334 -37160.2150 309.4116 -61507.7484 -36982.9292 310.4442 -357.3781 -363.7583 349243.2688 20.6490 21.5848 PRESSURE: 45486500 -73.1505 -336.16 97.6048 -336.16 -587.958 29.0266 97.6048 29.0266 420.736 GPRESSURE: 45486500 15.7364 -185.56 227.244 -350.76 -407.938 -85.5546 -63.8278 -45.256 203.673 PRESSAVG: 45486500 -75.3393 30.3272 -39.8165 30.3272 18.9092 79.3131 -39.8165 79.3131 -10.0217 GPRESSAVG: 45486500 -75.3332 30.7328 -37.1868 32.9465 21.4774 79.3937 -41.7682 81.4838 -9.69309 TIMING: 45486500 CPU: 63066.2, 0.00931007/step Wall: 63066.2, 0.00931007/step, 11.6725 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45486500 1893.7537 10326.4335 6807.4740 96.8121 -81499.0499 486.0273 0.0000 0.0000 24577.9080 -37310.6413 312.3393 -61888.5493 -37133.3132 310.2940 -80.1241 -62.8426 349557.5733 -22.1506 -21.1830 PRESSURE: 45487000 316.057 226.876 -36.7645 226.876 403.293 -271.127 -36.7645 -271.127 157.036 GPRESSURE: 45487000 205.868 266.616 98.042 94.7166 480.104 -284.053 -60.5228 -54.3579 267.275 PRESSAVG: 45487000 7.65273 10.9103 -10.4322 10.9103 -32.1104 4.80034 -10.4322 4.80034 -9.74449 GPRESSAVG: 45487000 6.66057 13.3014 -10.3488 9.66455 -34.36 3.77861 -9.15747 5.74163 -10.067 TIMING: 45487000 CPU: 63070.8, 0.00929924/step Wall: 63070.8, 0.00929924/step, 11.6576 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45487000 1941.3878 10507.6591 6823.6109 93.2706 -81737.7829 769.5903 0.0000 0.0000 24228.3677 -37373.8965 307.8972 -61602.2641 -37199.2772 309.4073 292.1286 317.7489 349171.1211 -11.4007 -12.5888 LDB: ============= START OF LOAD BALANCING ============== 63076.1 LDB: ============== END OF LOAD BALANCING =============== 63076.1 LDB: =============== DONE WITH MIGRATION ================ 63076.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63076.5 LDB: Largest compute 454 load 0.041554 is 12.6% of average load 0.328753 LDB: Average compute 0.011239 is 3.4% of average load 0.328753 LDB: TIME 63076.5 LOAD: AVG 0.328753 MAX 0.358768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63076.5 LOAD: AVG 0.328753 MAX 0.358768 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63076.5 LOAD: AVG 0.328753 MAX 0.346444 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63076.5 LDB: =============== DONE WITH MIGRATION ================ 63076.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45487500 168.257 -142.955 169.279 -142.955 -19.144 -0.13844 169.279 -0.13844 -193.736 GPRESSURE: 45487500 99.4424 -262.767 154.38 -198.142 -6.37471 84.0343 219.481 -8.92357 -104.103 PRESSAVG: 45487500 -29.7335 26.9753 -43.4739 26.9753 48.4388 15.3821 -43.4739 15.3821 11.6907 GPRESSAVG: 45487500 -29.323 26.9118 -43.4641 26.4152 47.0041 13.4176 -43.1915 14.6131 12.7013 TIMING: 45487500 CPU: 63075.5, 0.00937211/step Wall: 63075.5, 0.00937211/step, 11.7477 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45487500 1944.1519 10469.8447 6770.6231 102.4269 -81420.5641 361.9585 0.0000 0.0000 24332.1861 -37439.3729 309.2166 -61771.5590 -37256.9092 310.0359 -14.8744 -3.6783 349001.2578 10.1320 10.1274 PRESSURE: 45488000 -134.036 -404.121 23.1819 -404.121 -76.2107 -165.607 23.1819 -165.607 -97.8529 GPRESSURE: 45488000 57.3772 -274.185 -28.6843 -421.505 -137.161 -147.14 0.721105 -329.784 -116.627 PRESSAVG: 45488000 19.31 -12.6805 -23.3923 -12.6805 -29.4923 1.47174 -23.3923 1.47174 6.8007 GPRESSAVG: 45488000 19.9513 -12.5202 -23.779 -12.7166 -29.5049 2.48652 -23.9973 0.281744 5.16733 TIMING: 45488000 CPU: 63080.2, 0.0092545/step Wall: 63080.2, 0.0092545/step, 11.599 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45488000 1926.4830 10516.3993 6853.2215 99.6774 -81372.2696 716.9546 0.0000 0.0000 24291.1196 -36968.4141 308.6947 -61259.5337 -36798.7402 310.7394 -102.6997 -65.4700 349813.4024 -1.1272 -1.4621 PRESSURE: 45488500 -344.54 -276.056 -271.067 -276.056 93.809 -244.982 -271.067 -244.982 -217.812 GPRESSURE: 45488500 -136.049 -72.2642 -445.722 -314.205 -36.1996 -192.931 -166.54 -218.009 -196.32 PRESSAVG: 45488500 -4.55419 -45.6563 -50.8697 -45.6563 21.2429 63.3666 -50.8697 63.3666 -5.43013 GPRESSAVG: 45488500 -3.76431 -46.8385 -51.0261 -44.832 22.0831 63.6416 -50.6488 63.6586 -5.65521 TIMING: 45488500 CPU: 63084.8, 0.00924468/step Wall: 63084.8, 0.00924468/step, 11.5854 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45488500 1917.9780 10443.2144 6818.6694 95.0068 -81145.5184 410.9307 0.0000 0.0000 24396.8164 -37062.9026 310.0379 -61459.7191 -36885.1596 311.1587 -156.1810 -122.8563 349380.6166 3.7529 4.2212 LDB: ============= START OF LOAD BALANCING ============== 63091 LDB: ============== END OF LOAD BALANCING =============== 63091 LDB: =============== DONE WITH MIGRATION ================ 63091 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63091.3 LDB: Largest compute 3083 load 0.044881 is 13.7% of average load 0.328168 LDB: Average compute 0.011232 is 3.4% of average load 0.328168 LDB: TIME 63091.3 LOAD: AVG 0.328168 MAX 0.352521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63091.3 LOAD: AVG 0.328168 MAX 0.352521 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63091.3 LOAD: AVG 0.328168 MAX 0.345737 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63091.4 LDB: =============== DONE WITH MIGRATION ================ 63091.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45489000 -52.9075 -175.228 598.29 -175.228 -220.929 -175.506 598.29 -175.506 -307.114 GPRESSURE: 45489000 -12.5176 -191.681 567.502 -19.7273 -252.766 -210.402 442.95 -184.692 -320.97 PRESSAVG: 45489000 -28.9634 -7.60537 6.17746 -7.60537 20.1835 31.4697 6.17746 31.4697 -24.9628 GPRESSAVG: 45489000 -29.822 -8.72541 8.7514 -8.88096 20.4375 29.7595 6.36404 32.2057 -24.1044 TIMING: 45489000 CPU: 63089.5, 0.00933477/step Wall: 63089.5, 0.00933477/step, 11.697 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45489000 1953.0964 10531.9281 6794.1328 91.4740 -81393.2582 498.2426 0.0000 0.0000 24452.3953 -37071.9889 310.7442 -61524.3842 -36901.9273 310.9337 -193.6501 -195.4179 350298.1521 -11.2476 -11.1630 PRESSURE: 45489500 77.8735 -180.422 -228.936 -180.422 82.1864 -283.27 -228.936 -283.27 416.819 GPRESSURE: 45489500 63.4865 -152.035 -244.914 -202.883 220.238 -348.51 -42.5846 -183.375 370.916 PRESSAVG: 45489500 -43.1048 28.0756 45.3851 28.0756 56.0189 1.44754 45.3851 1.44754 30.4241 GPRESSAVG: 45489500 -41.346 30.9699 44.1063 29.0754 55.231 2.87494 46.8022 2.95953 29.8838 TIMING: 45489500 CPU: 63094.1, 0.00926269/step Wall: 63094.1, 0.00926269/step, 11.6054 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45489500 1931.3231 10560.8216 6844.5388 96.3958 -81478.4995 527.6337 0.0000 0.0000 24483.6582 -37034.1284 311.1415 -61517.7866 -36862.3284 310.2490 192.2929 218.2134 348097.3912 14.4461 14.5896 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 -61.2479 24.7499 -393.075 24.7499 -128.026 -280.162 -393.075 -280.162 -36.1237 GPRESSURE: 45490000 -57.2799 -45.3921 -418.171 -113.316 -92.1839 -190.504 -269.75 -212.977 -143.766 PRESSAVG: 45490000 4.99457 26.6078 -8.79993 26.6078 42.0015 -3.56461 -8.79993 -3.56461 12.8043 GPRESSAVG: 45490000 5.8725 27.1892 -10.8174 26.845 42.157 -2.43846 -10.2171 -2.43022 10.2766 TIMING: 45490000 CPU: 63098.7, 0.00925789/step Wall: 63098.7, 0.00925789/step, 11.5981 hours remaining, 3914.324219 MB of memory 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 1919.3702 10517.3902 6799.7704 91.6220 -81163.3304 429.2291 0.0000 0.0000 24382.8810 -37023.0674 309.8608 -61405.9484 -36844.3530 310.9503 -75.1327 -97.7433 350237.8571 19.9335 19.4354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45490000 PRESSURE: 45490500 -136.758 126.973 96.538 126.973 -150.019 371.038 96.538 371.038 -487 GPRESSURE: 45490500 -118.571 44.1132 194.055 178.674 -165.76 185.25 102.995 231.139 -325.373 PRESSAVG: 45490500 9.23435 -13.8845 -14.92 -13.8845 7.14974 -11.7169 -14.92 -11.7169 -1.43343 GPRESSAVG: 45490500 8.29653 -14.1399 -13.6862 -14.3167 7.58781 -11.9965 -16.4029 -11.5931 -1.25409 TIMING: 45490500 CPU: 63103.3, 0.00927628/step Wall: 63103.3, 0.00927628/step, 11.6198 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45490500 1877.9210 10405.8930 6935.4539 81.3667 -81146.2846 484.8406 0.0000 0.0000 24616.6248 -36744.1847 312.8313 -61360.8095 -36561.5720 310.4910 -257.9257 -203.2343 349955.7430 4.9836 4.8767 LDB: ============= START OF LOAD BALANCING ============== 63105.8 LDB: ============== END OF LOAD BALANCING =============== 63105.8 LDB: =============== DONE WITH MIGRATION ================ 63105.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63106.2 LDB: Largest compute 166 load 0.044209 is 13.4% of average load 0.329389 LDB: Average compute 0.011230 is 3.4% of average load 0.329389 LDB: TIME 63106.2 LOAD: AVG 0.329389 MAX 0.352466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63106.2 LOAD: AVG 0.329389 MAX 0.352466 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63106.2 LOAD: AVG 0.329389 MAX 0.346816 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63106.2 LDB: =============== DONE WITH MIGRATION ================ 63106.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45491000 306.437 111.192 -435.039 111.192 394.406 298.652 -435.039 298.652 163.369 GPRESSURE: 45491000 249.079 119.297 -393.725 109.218 549.273 379.756 -348.167 161.709 143.079 PRESSAVG: 45491000 -10.3748 8.53494 -42.4552 8.53494 49.933 -9.72999 -42.4552 -9.72999 13.6117 GPRESSAVG: 45491000 -10.3946 9.00371 -42.5163 7.04801 50.8435 -9.3561 -42.2848 -10.9212 13.0709 TIMING: 45491000 CPU: 63108, 0.00922378/step Wall: 63108, 0.00922378/step, 11.5528 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45491000 1894.6306 10348.3759 6812.2341 89.0733 -81570.4684 740.9238 0.0000 0.0000 24599.6118 -37085.6189 312.6151 -61685.2308 -36902.3455 311.0619 288.0707 313.8101 349454.8708 17.7233 17.8399 PRESSURE: 45491500 -317.717 174.295 132.801 174.295 -358.611 55.9113 132.801 55.9113 -412.125 GPRESSURE: 45491500 -441.585 225.609 -33.9661 158.175 -216.949 -46.2583 256.882 39.0316 -399.945 PRESSAVG: 45491500 -4.46422 17.0563 -19.7603 17.0563 -6.14698 -8.71978 -19.7603 -8.71978 31.1516 GPRESSAVG: 45491500 -4.73625 17.1132 -20.6903 16.6567 -5.20993 -10.4638 -18.9065 -7.9822 30.4433 TIMING: 45491500 CPU: 63112.6, 0.00920699/step Wall: 63112.6, 0.00920699/step, 11.5305 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45491500 1881.2785 10505.3383 6937.1179 99.8108 -81173.7261 335.8260 0.0000 0.0000 24458.6281 -36955.7265 310.8234 -61414.3546 -36769.2507 311.6408 -362.8176 -352.8263 349893.3317 6.8468 6.8324 PRESSURE: 45492000 -270.797 145.621 -227.623 145.621 87.9683 -116.652 -227.623 -116.652 -137.395 GPRESSURE: 45492000 -288.894 65.6779 -64.4215 140.882 147.578 -171.715 -175.667 64.3179 -86.2077 PRESSAVG: 45492000 24.6098 16.2404 -48.6061 16.2404 -25.4833 -47.2542 -48.6061 -47.2542 30.7554 GPRESSAVG: 45492000 24.8412 15.9096 -48.1639 16.451 -24.8743 -47.1908 -47.8781 -46.1739 32.2422 TIMING: 45492000 CPU: 63117.2, 0.00929141/step Wall: 63117.2, 0.00929141/step, 11.6349 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45492000 1819.8434 10313.1162 6808.4285 97.8849 -81236.0115 532.3616 0.0000 0.0000 24468.6968 -37195.6801 310.9514 -61664.3769 -37011.9964 310.5323 -106.7411 -75.8413 350048.7210 9.9606 10.7364 LDB: ============= START OF LOAD BALANCING ============== 63120.6 LDB: ============== END OF LOAD BALANCING =============== 63120.6 LDB: =============== DONE WITH MIGRATION ================ 63120.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63121 LDB: Largest compute 454 load 0.043153 is 13.1% of average load 0.328198 LDB: Average compute 0.011210 is 3.4% of average load 0.328198 LDB: TIME 63121 LOAD: AVG 0.328198 MAX 0.35446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63121 LOAD: AVG 0.328198 MAX 0.35446 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63121 LOAD: AVG 0.328198 MAX 0.34532 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63121 LDB: =============== DONE WITH MIGRATION ================ 63121 Info: useSync: 1 useProxySync: 0 PRESSURE: 45492500 260.289 -1.44089 153.776 -1.44089 288.63 119.788 153.776 119.788 -132.809 GPRESSURE: 45492500 133.171 69.4577 21.9818 -19.8699 440.338 240.68 151.096 117.173 -61.0377 PRESSAVG: 45492500 24.5011 45.3381 7.9557 45.3381 -30.6 -61.1249 7.9557 -61.1249 9.1667 GPRESSAVG: 45492500 25.9181 46.9339 8.53869 45.2292 -32.5193 -59.7597 7.36903 -61.7503 9.45143 TIMING: 45492500 CPU: 63121.8, 0.00923697/step Wall: 63121.8, 0.00923697/step, 11.5655 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45492500 1846.4632 10401.0992 6849.6410 88.5865 -81611.9076 724.0321 0.0000 0.0000 24306.6213 -37395.4643 308.8917 -61702.0856 -37224.6373 310.1935 138.7035 170.8237 347704.2327 1.0226 0.9501 PRESSURE: 45493000 -79.5833 154.066 -42.4683 154.066 194.246 -246.376 -42.4683 -246.376 384.823 GPRESSURE: 45493000 -56.1245 188.127 38.0473 153.334 256.786 -267.588 -47.479 -301.36 330.376 PRESSAVG: 45493000 8.28752 -7.33439 14.3865 -7.33439 35.3323 -13.6053 14.3865 -13.6053 -23.268 GPRESSAVG: 45493000 8.44454 -7.48477 14.2555 -8.78057 34.6096 -15.544 14.0022 -14.7792 -21.6589 TIMING: 45493000 CPU: 63126.4, 0.00924174/step Wall: 63126.4, 0.00924174/step, 11.5701 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45493000 1926.2454 10464.1802 6857.5920 93.2578 -81612.1950 719.1980 0.0000 0.0000 24333.6374 -37218.0841 309.2350 -61551.7215 -37037.3508 308.5165 166.4954 177.0124 349891.5313 6.7839 7.1317 PRESSURE: 45493500 -275.683 -145.298 -47.7644 -145.298 -60.2446 18.4858 -47.7644 18.4858 -162.104 GPRESSURE: 45493500 -411.203 -202.619 -19.5348 -15.0281 30.4318 -22.4362 -146.735 -99.922 -78.1607 PRESSAVG: 45493500 -41.0137 4.10068 -17.7206 4.10068 18.9996 -56.1504 -17.7206 -56.1504 -7.26609 GPRESSAVG: 45493500 -41.1976 4.1978 -14.5919 3.76066 18.1339 -57.4746 -16.492 -56.0518 -7.67679 TIMING: 45493500 CPU: 63131.1, 0.00927831/step Wall: 63131.1, 0.00927831/step, 11.6146 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45493500 1889.9037 10562.9417 6877.9540 88.6139 -81377.6945 453.7151 0.0000 0.0000 24334.4494 -37170.1167 309.2453 -61504.5661 -36994.5043 310.0386 -166.0106 -152.9774 350112.4120 -9.7601 -10.2468 LDB: ============= START OF LOAD BALANCING ============== 63135.4 LDB: ============== END OF LOAD BALANCING =============== 63135.4 LDB: =============== DONE WITH MIGRATION ================ 63135.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63135.8 LDB: Largest compute 454 load 0.042708 is 12.9% of average load 0.330400 LDB: Average compute 0.011273 is 3.4% of average load 0.330400 LDB: TIME 63135.8 LOAD: AVG 0.3304 MAX 0.363749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63135.8 LOAD: AVG 0.3304 MAX 0.363749 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63135.8 LOAD: AVG 0.3304 MAX 0.348008 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63135.8 LDB: =============== DONE WITH MIGRATION ================ 63135.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45494000 -285.177 357.374 389.557 357.374 -771.179 -223.706 389.557 -223.706 -454.428 GPRESSURE: 45494000 -289.04 423.141 232.088 405.593 -778.146 -225.449 376.395 -198.812 -431.911 PRESSAVG: 45494000 -12.0544 28.5957 -62.94 28.5957 34.3459 -45.4625 -62.94 -45.4625 -7.2456 GPRESSAVG: 45494000 -10.1512 29.2279 -61.145 29.4448 32.6006 -45.201 -62.0903 -42.7487 -7.56495 TIMING: 45494000 CPU: 63135.7, 0.00928698/step Wall: 63135.7, 0.00928698/step, 11.6242 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45494000 1889.7270 10437.6176 6835.1292 93.4930 -81122.8755 169.1365 0.0000 0.0000 24530.4058 -37167.3665 311.7356 -61697.7723 -36981.0475 309.9447 -503.5947 -499.6991 350464.9307 5.0153 4.9615 PRESSURE: 45494500 -260.236 -16.3474 -18.6692 -16.3474 164.961 403.093 -18.6692 403.093 161.693 GPRESSURE: 45494500 -309.54 97.5641 -95.9884 16.0263 233.302 409.961 -9.05469 362.489 277.668 PRESSAVG: 45494500 8.23032 22.0554 -13.5521 22.0554 2.48624 -21.1585 -13.5521 -21.1585 -10.164 GPRESSAVG: 45494500 7.99745 23.1245 -15.0485 20.2043 3.89577 -21.1325 -12.8044 -18.9609 -9.97689 TIMING: 45494500 CPU: 63140.4, 0.00930978/step Wall: 63140.4, 0.00930978/step, 11.6515 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45494500 1866.3077 10429.4127 6808.0814 89.5419 -81352.8744 621.1724 0.0000 0.0000 24367.6193 -37170.7389 309.6669 -61538.3582 -36990.1232 309.9652 22.1397 67.1432 350164.8733 0.1842 0.6388 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 244.247 42.3773 -523.555 42.3773 101.82 556.887 -523.555 556.887 351.213 GPRESSURE: 45495000 290.663 -45.1576 -501.562 -14.1513 268.898 555.297 -448.074 398.03 187.194 PRESSAVG: 45495000 59.2895 15.0807 -8.22848 15.0807 -63.0386 -13.3267 -8.22848 -13.3267 4.09138 GPRESSAVG: 45495000 58.616 15.4093 -9.12032 14.5867 -62.6935 -12.8829 -8.09812 -13.1429 5.02294 TIMING: 45495000 CPU: 63145, 0.00928387/step Wall: 63145, 0.00928387/step, 11.6177 hours remaining, 3914.324219 MB of memory 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 1927.1286 10368.7523 6792.6537 87.6548 -81584.8195 698.4201 0.0000 0.0000 24604.3229 -37105.8872 312.6749 -61710.2101 -36934.8648 309.1798 232.4269 248.9183 349086.3721 0.1141 0.3152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45495000 LDB: ============= START OF LOAD BALANCING ============== 63150.3 LDB: ============== END OF LOAD BALANCING =============== 63150.3 LDB: =============== DONE WITH MIGRATION ================ 63150.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63150.6 LDB: Largest compute 1184 load 0.042883 is 13.1% of average load 0.327432 LDB: Average compute 0.011188 is 3.4% of average load 0.327432 LDB: TIME 63150.6 LOAD: AVG 0.327432 MAX 0.355994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63150.6 LOAD: AVG 0.327432 MAX 0.355994 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63150.6 LOAD: AVG 0.327432 MAX 0.344956 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63150.6 LDB: =============== DONE WITH MIGRATION ================ 63150.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45495500 230.116 -335.282 43.6087 -335.282 274.884 -323.405 43.6087 -323.405 141.21 GPRESSURE: 45495500 267.006 -166.525 -115.341 -165.38 331.79 -327.503 163.295 -362.148 112.215 PRESSAVG: 45495500 11.2451 43.7664 -49.8946 43.7664 -12.3985 10.5835 -49.8946 10.5835 13.5138 GPRESSAVG: 45495500 13.1263 45.0614 -48.8209 44.1829 -13.2365 10.3059 -50.1118 12.7022 14.3539 TIMING: 45495500 CPU: 63149.7, 0.00925887/step Wall: 63149.7, 0.00925887/step, 11.5852 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45495500 1880.9781 10278.2042 6864.5543 94.4923 -81575.5080 711.7794 0.0000 0.0000 24303.6888 -37441.8108 308.8544 -61745.4996 -37259.2352 309.2312 215.4032 237.0036 349088.1513 4.1201 4.7479 PRESSURE: 45496000 -17.3176 -285.653 -57.0739 -285.653 53.5176 137.059 -57.0739 137.059 -55.6066 GPRESSURE: 45496000 -106.501 -79.3429 -146.346 -309.156 -21.8546 100.145 -184.491 -31.009 142.999 PRESSAVG: 45496000 45.2395 -18.9156 -109.238 -18.9156 -34.4273 3.57381 -109.238 3.57381 -0.729253 GPRESSAVG: 45496000 47.2982 -19.5746 -111.33 -17.4297 -34.8215 4.81066 -108.717 4.15876 -1.72969 TIMING: 45496000 CPU: 63154.3, 0.00922687/step Wall: 63154.3, 0.00922687/step, 11.5438 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45496000 1844.6038 10345.4128 6806.1834 92.8382 -81460.0946 597.5996 0.0000 0.0000 24294.2287 -37479.2282 308.7342 -61773.4569 -37313.2597 307.7997 -6.4688 4.8812 348551.3621 3.3610 3.5823 PRESSURE: 45496500 -216.297 -28.5513 17.7364 -28.5513 -223.114 201.516 17.7364 201.516 557.842 GPRESSURE: 45496500 -80.5632 -31.1449 81.4972 -118.352 -198.916 72.2932 -88.9122 328.869 481.569 PRESSAVG: 45496500 -12.9426 -20.6735 7.13048 -20.6735 26.9487 61.6362 7.13048 61.6362 -22.5531 GPRESSAVG: 45496500 -12.2462 -19.5456 8.36683 -19.3948 25.8139 61.2299 8.40638 62.2823 -22.9447 TIMING: 45496500 CPU: 63158.9, 0.00926849/step Wall: 63158.9, 0.00926849/step, 11.5946 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45496500 1883.8822 10467.1238 6838.9603 90.7082 -81537.3890 604.3784 0.0000 0.0000 24300.4444 -37351.8917 308.8132 -61652.3361 -37174.9586 308.4259 39.4769 67.3632 351594.4939 -2.8490 -3.1257 LDB: ============= START OF LOAD BALANCING ============== 63165.1 LDB: ============== END OF LOAD BALANCING =============== 63165.1 LDB: =============== DONE WITH MIGRATION ================ 63165.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63165.4 LDB: Largest compute 3083 load 0.044793 is 13.6% of average load 0.328670 LDB: Average compute 0.011194 is 3.4% of average load 0.328670 LDB: TIME 63165.4 LOAD: AVG 0.32867 MAX 0.351874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63165.4 LOAD: AVG 0.32867 MAX 0.351874 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63165.4 LOAD: AVG 0.32867 MAX 0.346514 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63165.4 LDB: =============== DONE WITH MIGRATION ================ 63165.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45497000 43.7975 -13.509 -438.992 -13.509 -36.3421 -98.6787 -438.992 -98.6787 899.218 GPRESSURE: 45497000 29.4551 99.1919 -427.841 2.85026 183.451 -35.0664 -353.741 -92.6037 814.218 PRESSAVG: 45497000 11.7845 -24.1911 -20.3589 -24.1911 -4.03918 46.9263 -20.3589 46.9263 -29.3032 GPRESSAVG: 45497000 12.5322 -23.849 -18.6817 -25.3676 -3.65967 47.8818 -19.5371 46.4189 -29.4539 TIMING: 45497000 CPU: 63163.5, 0.00926191/step Wall: 63163.5, 0.00926191/step, 11.5851 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45497000 1897.2212 10365.6944 6830.8058 91.9995 -81521.7795 689.5848 0.0000 0.0000 24313.8310 -37332.6428 308.9833 -61646.4738 -37158.7127 309.1583 302.2245 342.3747 350717.9855 -7.1860 -6.8605 PRESSURE: 45497500 -147.301 -100.875 -124.96 -100.875 -200.062 -92.6051 -124.96 -92.6051 129.998 GPRESSURE: 45497500 -126.769 -29.5068 -186.467 -175.843 -147.481 1.15669 -87.6683 -67.5005 114.635 PRESSAVG: 45497500 -30.8209 13.5829 -29.6818 13.5829 35.6014 111.569 -29.6818 111.569 -10.4348 GPRESSAVG: 45497500 -31.6423 14.3644 -28.6523 12.9796 33.9836 111.734 -32.1478 112.443 -9.2305 TIMING: 45497500 CPU: 63168.2, 0.00930729/step Wall: 63168.2, 0.00930729/step, 11.6406 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45497500 1937.3569 10471.2085 6831.2956 87.7192 -81495.2101 548.3324 0.0000 0.0000 24460.7352 -37158.5623 310.8502 -61619.2975 -36978.6296 309.3601 -72.4549 -53.2050 349718.2263 -1.8848 -2.2964 PRESSURE: 45498000 -285.923 156.436 -152.821 156.436 -437.412 -125.839 -152.821 -125.839 270.133 GPRESSURE: 45498000 -361.24 43.5142 -134.626 253.052 -354.592 -262.345 -100.14 -183.854 304.266 PRESSAVG: 45498000 -57.1803 19.5144 -56.5614 19.5144 103.536 6.8709 -56.5614 6.8709 -18.4271 GPRESSAVG: 45498000 -57.634 19.453 -57.8981 22.0069 103.796 6.4554 -53.1978 6.24443 -18.0199 TIMING: 45498000 CPU: 63172.8, 0.0093052/step Wall: 63172.8, 0.00930521/step, 11.6367 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45498000 1876.3415 10373.8707 6830.7190 84.5486 -81423.5260 665.6955 0.0000 0.0000 24403.7636 -37188.5870 310.1262 -61592.3507 -37004.0259 310.2634 -151.0672 -137.1887 349800.9082 9.3096 9.3807 PRESSURE: 45498500 -771.231 308.328 -191.525 308.328 -69.4443 171.086 -191.525 171.086 -628.777 GPRESSURE: 45498500 -736.945 197.427 -196.737 321.42 -159.343 74.0207 -224.807 -36.6755 -557.11 PRESSAVG: 45498500 38.6836 39.1013 16.0791 39.1013 28.6962 1.96217 16.0791 1.96217 15.2736 GPRESSAVG: 45498500 38.1286 38.2582 16.606 40.7371 29.937 1.46887 15.7859 0.899304 14.9463 TIMING: 45498500 CPU: 63177.5, 0.00926157/step Wall: 63177.5, 0.00926157/step, 11.5808 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45498500 1955.9077 10520.5818 6816.8662 86.8871 -81240.7442 287.0556 0.0000 0.0000 24187.8631 -37385.5827 307.3825 -61573.4457 -37216.6332 309.3876 -489.8173 -484.4662 349707.1217 27.5511 27.6706 LDB: ============= START OF LOAD BALANCING ============== 63179.9 LDB: ============== END OF LOAD BALANCING =============== 63179.9 LDB: =============== DONE WITH MIGRATION ================ 63179.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63180.3 LDB: Largest compute 454 load 0.044132 is 13.4% of average load 0.330032 LDB: Average compute 0.011243 is 3.4% of average load 0.330032 LDB: TIME 63180.3 LOAD: AVG 0.330032 MAX 0.366086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63180.3 LOAD: AVG 0.330032 MAX 0.366086 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63180.3 LOAD: AVG 0.330032 MAX 0.347249 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63180.3 LDB: =============== DONE WITH MIGRATION ================ 63180.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45499000 -561.193 427.452 -11.8067 427.452 -527.723 107.451 -11.8067 107.451 -695.968 GPRESSURE: 45499000 -517.89 305.537 -64.5253 300.275 -639 95.3106 -48.623 56.8529 -625.625 PRESSAVG: 45499000 -37.437 -13.728 -7.23056 -13.728 -0.603174 -19.4379 -7.23056 -19.4379 14.7277 GPRESSAVG: 45499000 -37.6148 -12.1633 -7.00663 -15.7121 0.0728794 -19.2391 -7.61692 -17.9901 13.6499 TIMING: 45499000 CPU: 63182.1, 0.0092371/step Wall: 63182.1, 0.0092371/step, 11.5489 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45499000 1934.9511 10380.1819 6838.8698 81.4849 -81502.3757 460.0073 0.0000 0.0000 24216.9674 -37589.9133 307.7524 -61806.8807 -37422.0336 307.8637 -594.9613 -594.1718 349640.3529 -7.7708 -7.9640 PRESSURE: 45499500 -400.291 93.4313 332.913 93.4313 -643.171 -5.1824 332.913 -5.1824 54.4954 GPRESSURE: 45499500 -305.29 38.0538 376.619 -52.5256 -626.522 -77.151 186.816 43.4637 -17.6879 PRESSAVG: 45499500 28.8795 39.9234 28.5172 39.9234 -13.954 5.3345 28.5172 5.3345 28.8399 GPRESSAVG: 45499500 28.2547 41.2107 30.1933 38.4069 -13.8092 7.09879 29.8804 5.30909 27.6457 TIMING: 45499500 CPU: 63186.7, 0.0092331/step Wall: 63186.7, 0.0092331/step, 11.5427 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45499500 1893.1263 10419.4300 6856.6318 86.8442 -81291.9605 349.4321 0.0000 0.0000 24201.4372 -37485.0590 307.5550 -61686.4962 -37312.5748 308.4868 -329.6555 -316.4998 349820.0435 14.5885 14.0304 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 -45.4621 -273.104 127.419 -273.104 -166.292 262.603 127.419 262.603 -99.0924 GPRESSURE: 45500000 -150.313 -109.486 2.15603 -329.252 -82.0555 274.453 135.81 131.315 -26.6868 PRESSAVG: 45500000 -73.0089 23.8695 50.9951 23.8695 56.8088 -53.0391 50.9951 -53.0391 21.8251 GPRESSAVG: 45500000 -72.3534 21.3235 48.8929 24.487 57.5235 -51.1186 52.4532 -53.526 20.8671 TIMING: 45500000 CPU: 63191.4, 0.00930308/step Wall: 63191.4, 0.00930308/step, 11.6289 hours remaining, 3914.324219 MB of memory 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 1901.3357 10453.0425 6832.2000 89.6918 -81691.9193 725.7128 0.0000 0.0000 24310.2094 -37379.7271 308.9373 -61689.9365 -37211.8187 308.8518 -103.6155 -86.3518 349662.9186 1.8750 2.0124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500000 LDB: ============= START OF LOAD BALANCING ============== 63194.8 LDB: ============== END OF LOAD BALANCING =============== 63194.8 LDB: =============== DONE WITH MIGRATION ================ 63194.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63195.2 LDB: Largest compute 454 load 0.042924 is 13.0% of average load 0.330300 LDB: Average compute 0.011251 is 3.4% of average load 0.330300 LDB: TIME 63195.2 LOAD: AVG 0.3303 MAX 0.35563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63195.2 LOAD: AVG 0.3303 MAX 0.35563 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63195.2 LOAD: AVG 0.3303 MAX 0.347938 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63195.2 LDB: =============== DONE WITH MIGRATION ================ 63195.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45500500 94.3449 72.9831 23.5069 72.9831 9.15647 180.495 23.5069 180.495 -675.746 GPRESSURE: 45500500 84.0266 238.45 12.6587 84.9749 157.398 262.447 2.91685 245.708 -685.417 PRESSAVG: 45500500 -20.4542 12.9135 -75.7626 12.9135 32.2752 31.8831 -75.7626 31.8831 29.1446 GPRESSAVG: 45500500 -20.8495 11.8475 -75.453 11.8062 33.6924 33.0965 -75.7972 33.1103 29.2844 TIMING: 45500500 CPU: 63196, 0.00937835/step Wall: 63196, 0.00937835/step, 11.7216 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45500500 1891.2401 10456.8736 6798.1396 99.6674 -81907.6859 652.2953 0.0000 0.0000 24530.0715 -37479.3985 311.7313 -62009.4700 -37297.0288 310.0537 -190.7484 -147.9973 349042.7721 13.6552 14.0424 PRESSURE: 45501000 125.28 82.3255 -116.09 82.3255 84.2408 -497.733 -116.09 -497.733 175.335 GPRESSURE: 45501000 79.4031 109.351 -24.8911 -70.4185 37.9081 -518.251 -63.5294 -366.265 281.567 PRESSAVG: 45501000 -40.2372 11.2312 2.33794 11.2312 57.8815 27.8682 2.33794 27.8682 7.64003 GPRESSAVG: 45501000 -40.1952 11.0786 4.64463 11.4473 56.755 29.0669 4.83634 27.9603 8.45632 TIMING: 45501000 CPU: 63200.7, 0.00930468/step Wall: 63200.7, 0.00930468/step, 11.6283 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45501000 1915.8485 10526.7746 6863.0842 94.7881 -81670.7408 605.3068 0.0000 0.0000 24265.4503 -37399.4882 308.3685 -61664.9386 -37227.6814 309.4135 128.2852 132.9596 349062.9431 8.4281 8.3387 PRESSURE: 45501500 110.355 -73.6813 63.8593 -73.6813 -298.398 -72.0647 63.8593 -72.0647 -171.066 GPRESSURE: 45501500 135.837 -128.219 38.5968 69.6127 -321.505 128.926 88.7749 -169.329 -162.28 PRESSAVG: 45501500 14.8792 15.4385 23.1505 15.4385 37.0719 -61.5864 23.1505 -61.5864 37.5397 GPRESSAVG: 45501500 16.5866 17.7308 21.6422 17.1377 38.3097 -63.5782 21.2993 -60.961 38.5582 TIMING: 45501500 CPU: 63205.3, 0.00920903/step Wall: 63205.3, 0.00920903/step, 11.5074 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45501500 1913.7886 10381.5295 6869.7418 93.0231 -81834.8310 756.6116 0.0000 0.0000 24344.9044 -37475.2319 309.3782 -61820.1363 -37300.4606 309.8920 -119.7032 -115.9828 349014.9274 29.8303 31.1515 LDB: ============= START OF LOAD BALANCING ============== 63209.6 LDB: ============== END OF LOAD BALANCING =============== 63209.6 LDB: =============== DONE WITH MIGRATION ================ 63209.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63210 LDB: Largest compute 3083 load 0.045583 is 13.8% of average load 0.329238 LDB: Average compute 0.011215 is 3.4% of average load 0.329238 LDB: TIME 63210 LOAD: AVG 0.329238 MAX 0.357702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63210 LOAD: AVG 0.329238 MAX 0.357702 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63210 LOAD: AVG 0.329238 MAX 0.347058 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63210 LDB: =============== DONE WITH MIGRATION ================ 63210 Info: useSync: 1 useProxySync: 0 PRESSURE: 45502000 462.708 -65.5209 -47.1007 -65.5209 -64.3326 88.8273 -47.1007 88.8273 -555.09 GPRESSURE: 45502000 430.278 -103.613 -130.333 -67.792 -120.095 -36.8573 279.447 55.8541 -453.765 PRESSAVG: 45502000 18.9555 4.54149 35.1074 4.54149 -40.2507 -4.26719 35.1074 -4.26719 27.1298 GPRESSAVG: 45502000 20.1611 4.11009 37.9319 5.45984 -40.9799 -3.46844 35.3242 -1.82891 27.6704 TIMING: 45502000 CPU: 63209.9, 0.0092077/step Wall: 63209.9, 0.0092077/step, 11.5045 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45502000 1884.0889 10528.1518 6874.0919 91.7063 -81713.0277 747.6697 0.0000 0.0000 24258.7620 -37328.5570 308.2835 -61587.3190 -37156.0922 308.6839 -52.2384 -47.8604 351142.1067 1.9449 2.2838 PRESSURE: 45502500 232.649 -60.2359 -118.777 -60.2359 -106.666 -100.094 -118.777 -100.094 -7.47349 GPRESSURE: 45502500 220.81 43.6532 -85.4689 -65.0564 21.2769 12.4911 -185.194 -46.8302 -122.865 PRESSAVG: 45502500 12.7642 -42.6612 5.76863 -42.6612 -18.8607 8.84183 5.76863 8.84183 -3.6825 GPRESSAVG: 45502500 11.9569 -42.6107 9.18339 -42.6892 -19.3085 9.2201 5.0297 7.96742 -3.78705 TIMING: 45502500 CPU: 63214.5, 0.00921279/step Wall: 63214.5, 0.00921279/step, 11.5096 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45502500 1886.5893 10440.6536 6913.2080 98.5845 -81803.6498 899.3573 0.0000 0.0000 24528.1108 -37037.1461 311.7064 -61565.2569 -36851.3182 309.8140 39.5033 39.7407 350159.1258 -3.2597 -3.7129 PRESSURE: 45503000 90.3423 -15.7027 -118.62 -15.7027 -42.9679 -218.707 -118.62 -218.707 -7.5917 GPRESSURE: 45503000 145.34 129.373 -243.944 162.152 -58.3447 -106.276 -12.4658 -318.027 64.1648 PRESSAVG: 45503000 -3.17675 -63.2243 -30.7121 -63.2243 -31.3205 0.724062 -30.7121 0.724062 8.66866 GPRESSAVG: 45503000 -3.85846 -64.8474 -30.7522 -63.2023 -31.5844 0.170641 -30.2435 0.365769 8.53684 TIMING: 45503000 CPU: 63219.1, 0.00919575/step Wall: 63219.1, 0.00919575/step, 11.487 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45503000 1879.3336 10465.6687 6901.0476 90.6490 -81171.9557 383.6560 0.0000 0.0000 24418.1117 -37033.4890 310.3085 -61451.6007 -36857.2707 310.4035 13.2609 50.3867 351469.9493 -8.6095 -8.9687 LDB: ============= START OF LOAD BALANCING ============== 63224.3 LDB: ============== END OF LOAD BALANCING =============== 63224.3 LDB: =============== DONE WITH MIGRATION ================ 63224.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63224.7 LDB: Largest compute 3083 load 0.043998 is 13.4% of average load 0.327568 LDB: Average compute 0.011187 is 3.4% of average load 0.327568 LDB: TIME 63224.7 LOAD: AVG 0.327568 MAX 0.355199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63224.7 LOAD: AVG 0.327568 MAX 0.355199 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63224.7 LOAD: AVG 0.327568 MAX 0.344083 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63224.7 LDB: =============== DONE WITH MIGRATION ================ 63224.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45503500 181.713 40.2852 -125.224 40.2852 248.425 -252.22 -125.224 -252.22 789.773 GPRESSURE: 45503500 270.892 72.6487 -70.0527 61.7308 258.497 -262.586 54.5525 -204.277 718.317 PRESSAVG: 45503500 -79.9468 -14.3013 32.3444 -14.3013 27.7922 -20.6612 32.3444 -20.6612 -12.3901 GPRESSAVG: 45503500 -78.4393 -14.2957 31.7012 -14.6092 27.1835 -20.4558 34.1429 -20.4267 -13.3365 TIMING: 45503500 CPU: 63223.7, 0.00924565/step Wall: 63223.7, 0.00924565/step, 11.5481 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45503500 1908.5827 10372.4859 6857.8253 85.2522 -81545.6749 824.2981 0.0000 0.0000 24371.9344 -37125.2963 309.7217 -61497.2307 -36955.1556 309.1377 406.6371 415.9021 351148.3688 -21.5149 -21.5307 PRESSURE: 45504000 38.7818 -64.2761 -157.177 -64.2761 -488.904 -165.061 -157.177 -165.061 -331.041 GPRESSURE: 45504000 5.84747 -0.454258 -253.201 -87.0774 -459.415 -198.817 -69.0989 -9.07386 -236.062 PRESSAVG: 45504000 -18.7766 -40.9225 -14.8633 -40.9225 22.887 -0.819753 -14.8633 -0.819753 -5.39815 GPRESSAVG: 45504000 -20.3019 -40.3879 -17.382 -41.9091 24.2286 -0.225733 -15.7032 -0.736197 -5.04965 TIMING: 45504000 CPU: 63228.3, 0.00918647/step Wall: 63228.3, 0.00918647/step, 11.4729 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45504000 1914.7363 10486.1313 6874.9085 82.8470 -81138.8937 532.0194 0.0000 0.0000 24303.6480 -36944.6031 308.8539 -61248.2511 -36753.7811 310.0512 -260.3877 -229.8767 350857.3921 -0.4293 -0.3743 PRESSURE: 45504500 -27.8639 51.4672 -5.64918 51.4672 -258.469 -20.8521 -5.64918 -20.8521 591.575 GPRESSURE: 45504500 75.1666 -148.749 0.590534 98.312 -296.352 56.596 50.0594 43.0537 576.125 PRESSAVG: 45504500 -1.25242 -24.5064 13.8322 -24.5064 10.2778 -38.344 13.8322 -38.344 31.955 GPRESSAVG: 45504500 2.10519 -26.3934 15.0654 -23.132 9.91795 -39.421 11.5362 -36.8282 32.154 TIMING: 45504500 CPU: 63232.9, 0.00920573/step Wall: 63232.9, 0.00920573/step, 11.4957 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45504500 1913.3523 10408.4769 6922.4272 86.8841 -81488.6776 680.8483 0.0000 0.0000 24529.3173 -36947.3715 311.7218 -61476.6889 -36773.6164 309.4909 101.7473 118.3131 350063.9805 13.6602 14.7257 LDB: ============= START OF LOAD BALANCING ============== 63239.1 LDB: ============== END OF LOAD BALANCING =============== 63239.1 LDB: =============== DONE WITH MIGRATION ================ 63239.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63239.4 LDB: Largest compute 3083 load 0.042440 is 12.9% of average load 0.328900 LDB: Average compute 0.011225 is 3.4% of average load 0.328900 LDB: TIME 63239.4 LOAD: AVG 0.3289 MAX 0.354657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63239.4 LOAD: AVG 0.3289 MAX 0.354657 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63239.5 LOAD: AVG 0.3289 MAX 0.34665 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63239.5 LDB: =============== DONE WITH MIGRATION ================ 63239.5 Info: useSync: 1 useProxySync: 0 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 220.447 -8.34249 -184.981 -8.34249 -9.47788 52.7106 -184.981 52.7106 371.713 GPRESSURE: 45505000 313.054 18.5716 -214.289 -11.0573 -23.9218 41.012 -108.606 10.9136 324.188 PRESSAVG: 45505000 37.9607 -18.0233 -9.40655 -18.0233 -6.20194 -32.5732 -9.40655 -32.5732 45.4153 GPRESSAVG: 45505000 35.8466 -16.785 -8.80516 -17.3676 -5.56489 -31.0863 -10.2839 -32.9677 45.2965 TIMING: 45505000 CPU: 63237.6, 0.00925404/step Wall: 63237.6, 0.00925404/step, 11.5547 hours remaining, 3914.324219 MB of memory 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 1944.0098 10305.6676 6934.1336 92.0050 -81486.6146 815.7472 0.0000 0.0000 24446.5979 -36948.4537 310.6705 -61395.0515 -36761.4090 311.0903 194.2273 204.4401 349145.2735 25.7247 25.1927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45505000 PRESSURE: 45505500 37.063 -229.832 -19.0958 -229.832 -210.508 11.9002 -19.0958 11.9002 5.03579 GPRESSURE: 45505500 132.33 -226.798 -34.4204 -203.796 -165.959 8.76339 -250.46 -6.31926 -121.325 PRESSAVG: 45505500 -47.7887 5.80672 21.255 5.80672 53.8152 -37.5391 21.255 -37.5391 0.561942 GPRESSAVG: 45505500 -47.2101 6.05414 21.7125 5.82968 54.5366 -38.5717 20.389 -37.6951 -0.620013 TIMING: 45505500 CPU: 63242.2, 0.00919188/step Wall: 63242.2, 0.00919188/step, 11.4758 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45505500 1899.4967 10537.1763 6876.7422 80.1478 -81335.1440 494.4055 0.0000 0.0000 24573.5968 -36873.5788 312.2845 -61447.1756 -36698.6298 311.0031 -56.1364 -51.6517 349948.2896 2.1961 2.2355 PRESSURE: 45506000 384.866 42.8783 -267.407 42.8783 718.956 -545.639 -267.407 -545.639 134.223 GPRESSURE: 45506000 397.417 130.687 -37.1075 118.893 664.01 -264.196 -192.424 -536.503 199.69 PRESSAVG: 45506000 -90.9553 -49.1456 12.5767 -49.1456 68.6978 -59.7584 12.5767 -59.7584 11.6594 GPRESSAVG: 45506000 -90.8218 -49.2253 14.023 -51.818 69.6314 -60.9802 14.075 -59.4495 9.1497 TIMING: 45506000 CPU: 63246.8, 0.00921067/step Wall: 63246.8, 0.00921067/step, 11.498 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45506000 1892.5967 10401.2834 6890.3064 92.5270 -81765.9774 864.7237 0.0000 0.0000 24460.0517 -37164.4884 310.8415 -61624.5401 -36992.8647 310.8756 412.6818 420.3722 348673.3535 -3.5327 -4.0136 PRESSURE: 45506500 135.612 -126.786 268.495 -126.786 -538.368 201.207 268.495 201.207 -102.429 GPRESSURE: 45506500 120.744 -56.9805 198.285 -1.35093 -487.706 94.8982 73.8431 122.365 -40.765 PRESSAVG: 45506500 -22.9917 -6.72587 -0.274064 -6.72587 32.2074 54.4702 -0.274064 54.4702 20.6504 GPRESSAVG: 45506500 -24.0626 -4.65902 -0.659149 -6.43402 30.7129 54.1771 -1.42161 54.3592 22.1939 TIMING: 45506500 CPU: 63251.4, 0.00927392/step Wall: 63251.4, 0.00927392/step, 11.5757 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45506500 1973.1332 10437.2784 6935.0671 100.0402 -81322.1365 436.5176 0.0000 0.0000 24247.6263 -37192.4737 308.1420 -61440.1000 -37018.9599 309.9542 -168.3950 -135.9090 349541.9387 9.9554 9.6147 LDB: ============= START OF LOAD BALANCING ============== 63253.9 LDB: ============== END OF LOAD BALANCING =============== 63253.9 LDB: =============== DONE WITH MIGRATION ================ 63253.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63254.2 LDB: Largest compute 666 load 0.042419 is 12.9% of average load 0.329517 LDB: Average compute 0.011213 is 3.4% of average load 0.329517 LDB: TIME 63254.2 LOAD: AVG 0.329517 MAX 0.361118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63254.2 LOAD: AVG 0.329517 MAX 0.361118 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63254.2 LOAD: AVG 0.329517 MAX 0.346564 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63254.2 LDB: =============== DONE WITH MIGRATION ================ 63254.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45507000 -570.49 340.391 291.52 340.391 -326.101 274.282 291.52 274.282 -545.413 GPRESSURE: 45507000 -573.382 292.412 247.558 165.479 -329.277 202.548 448.809 114.271 -504.687 PRESSAVG: 45507000 -47.7237 -12.3846 9.45396 -12.3846 11.8574 29.1199 9.45396 29.1199 3.49032 GPRESSAVG: 45507000 -49.7475 -10.4297 9.70121 -13.2268 13.0174 27.6229 10.3766 29.1368 2.64472 TIMING: 45507000 CPU: 63256, 0.00924349/step Wall: 63256, 0.00924349/step, 11.5364 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45507000 1890.5796 10457.0246 6943.2085 86.8363 -81271.6401 427.9529 0.0000 0.0000 24278.8560 -37187.1821 308.5389 -61466.0381 -37011.7875 309.5068 -480.6681 -469.1154 350173.4369 -10.7920 -11.3618 PRESSURE: 45507500 -225.71 72.549 3.56473 72.549 254.361 112.46 3.56473 112.46 -179.118 GPRESSURE: 45507500 -290.12 76.5509 -13.5358 62.2703 200.641 74.6108 -30.8845 3.28413 -64.6572 PRESSAVG: 45507500 -36.0083 22.2169 37.2642 22.2169 78.375 35.9812 37.2642 35.9812 4.35421 GPRESSAVG: 45507500 -34.4907 19.1375 38.6816 23.0408 78.725 35.5921 36.0795 36.6452 3.4242 TIMING: 45507500 CPU: 63260.7, 0.00927954/step Wall: 63260.7, 0.00927954/step, 11.5801 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45507500 1924.7584 10418.9024 6872.9152 85.3146 -81440.1102 619.3480 0.0000 0.0000 24374.7913 -37144.0803 309.7580 -61518.8716 -36962.3199 310.2645 -50.1557 -51.3789 350003.6820 15.5736 15.8862 PRESSURE: 45508000 345.416 -106.443 228.36 -106.443 140.556 4.48183 228.36 4.48183 98.9007 GPRESSURE: 45508000 375.324 -170.037 37.0494 -61.1242 148.624 91.7909 75.2636 -128.828 44.1009 PRESSAVG: 45508000 -67.251 17.1293 69.0859 17.1293 67.8729 87.0509 69.0859 87.0509 -15.871 GPRESSAVG: 45508000 -68.3857 17.5626 68.2158 18.0024 70.1581 88.0557 69.6904 87.1759 -16.2459 TIMING: 45508000 CPU: 63265.3, 0.00928946/step Wall: 63265.3, 0.00928946/step, 11.5912 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45508000 1877.7964 10517.6844 6857.9009 90.9084 -81610.7877 857.8404 0.0000 0.0000 24584.4998 -36824.1574 312.4230 -61408.6572 -36646.9021 310.1818 194.9576 189.3496 351558.4312 -5.0830 -4.8245 LDB: ============= START OF LOAD BALANCING ============== 63268.7 LDB: ============== END OF LOAD BALANCING =============== 63268.7 LDB: =============== DONE WITH MIGRATION ================ 63268.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63269 LDB: Largest compute 282 load 0.042254 is 12.9% of average load 0.328774 LDB: Average compute 0.011197 is 3.4% of average load 0.328774 LDB: TIME 63269.1 LOAD: AVG 0.328774 MAX 0.35388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63269.1 LOAD: AVG 0.328774 MAX 0.35388 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63269.1 LOAD: AVG 0.328774 MAX 0.34658 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63269.1 LDB: =============== DONE WITH MIGRATION ================ 63269.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45508500 354.047 -154.47 24.6894 -154.47 353.818 -115.218 24.6894 -115.218 393.874 GPRESSURE: 45508500 293.502 -17.6418 24.2141 50.2478 379.44 1.10929 114.494 -5.52655 514.364 PRESSAVG: 45508500 -33.3563 -11.193 13.8714 -11.193 21.8037 -7.20943 13.8714 -7.20943 -9.87782 GPRESSAVG: 45508500 -33.1833 -10.9811 13.311 -11.6109 20.1101 -7.40357 13.7389 -7.8627 -11.0638 TIMING: 45508500 CPU: 63269.9, 0.009221/step Wall: 63269.9, 0.009221/step, 11.5045 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45508500 1919.5879 10407.5409 6830.5937 85.9608 -81181.8636 534.7200 0.0000 0.0000 24618.8939 -36784.5664 312.8601 -61403.4603 -36602.5019 311.8009 367.2464 395.7687 349956.2509 -7.1435 -8.0457 PRESSURE: 45509000 -153.29 -108.253 26.8662 -108.253 74.4668 -0.868321 26.8662 -0.868322 -376.148 GPRESSURE: 45509000 2.27584 -178.97 92.5775 -47.1268 63.9946 -57.1413 -24.1976 70.6062 -385.046 PRESSAVG: 45509000 6.69003 6.81836 38.7896 6.81836 47.1383 -2.21463 38.7896 -2.21463 -4.8247 GPRESSAVG: 45509000 7.5008 5.9847 39.1421 7.27802 48.1366 -1.65543 38.226 -1.43123 -4.54603 TIMING: 45509000 CPU: 63274.5, 0.0092614/step Wall: 63274.5, 0.0092614/step, 11.5536 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45509000 1886.0093 10469.8542 6914.3659 91.6769 -81226.5123 571.6208 0.0000 0.0000 24471.8857 -36821.0995 310.9919 -61292.9852 -36648.5571 310.6622 -151.6571 -106.2586 350910.9261 16.3345 17.0304 PRESSURE: 45509500 -329.294 187.188 -29.6401 187.188 -318.847 -252.073 -29.6401 -252.073 -215.815 GPRESSURE: 45509500 -306.029 282.848 -16.7194 109.418 -411.256 -332.017 -50.8384 -6.2036 -113.161 PRESSAVG: 45509500 -50.221 -48.2395 20.9067 -48.2395 38.7543 20.5742 20.9067 20.5742 19.8789 GPRESSAVG: 45509500 -50.2674 -47.4532 19.4791 -49.6435 37.2909 19.1088 20.4945 21.9492 20.1621 TIMING: 45509500 CPU: 63279.2, 0.00931841/step Wall: 63279.2, 0.00931841/step, 11.6234 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45509500 1882.9761 10502.5430 6852.3239 84.4405 -80935.2650 435.9010 0.0000 0.0000 24244.0641 -36933.0164 308.0967 -61177.0805 -36765.4659 310.6925 -287.9853 -276.8153 351064.0961 2.8041 2.3952 LDB: ============= START OF LOAD BALANCING ============== 63283.5 LDB: ============== END OF LOAD BALANCING =============== 63283.5 LDB: =============== DONE WITH MIGRATION ================ 63283.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63283.9 LDB: Largest compute 502 load 0.041017 is 12.5% of average load 0.327196 LDB: Average compute 0.011180 is 3.4% of average load 0.327196 LDB: TIME 63283.9 LOAD: AVG 0.327196 MAX 0.360483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63283.9 LOAD: AVG 0.327196 MAX 0.360483 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63283.9 LOAD: AVG 0.327196 MAX 0.34492 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63283.9 LDB: =============== DONE WITH MIGRATION ================ 63283.9 Info: useSync: 1 useProxySync: 0 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 28.6007 237.864 -31.6013 237.864 3.68781 120.322 -31.6013 120.322 431.312 GPRESSURE: 45510000 -19.5192 322.412 -187.542 101.476 225.427 94.2581 -21.4457 103.634 359.275 PRESSAVG: 45510000 -67.2152 -19.865 -42.7198 -19.865 49.0383 19.1472 -42.7198 19.1472 1.66298 GPRESSAVG: 45510000 -66.7476 -21.5274 -41.5545 -19.0031 49.4898 18.6995 -41.0195 16.0242 1.61396 TIMING: 45510000 CPU: 63283.9, 0.00931545/step Wall: 63283.9, 0.00931545/step, 11.6184 hours remaining, 3914.324219 MB of memory 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 1890.8212 10349.2607 6846.7272 94.5829 -81107.6722 566.4259 0.0000 0.0000 24249.7761 -37110.0783 308.1693 -61359.8543 -36934.6060 309.7166 154.5335 188.3943 350831.8661 -5.5047 -5.2146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45510000 PRESSURE: 45510500 214.144 194.252 45.4904 194.252 577.231 35.5787 45.4904 35.5787 447.648 GPRESSURE: 45510500 267.764 206.841 108.394 283.739 656.633 266.601 151.635 -137.952 395.082 PRESSAVG: 45510500 -32.4952 -57.7362 -19.2837 -57.7362 55.5549 39.4824 -19.2837 39.4824 -3.09209 GPRESSAVG: 45510500 -32.2492 -57.1732 -19.5964 -57.6322 54.6294 39.9555 -17.9941 40.0369 -1.67653 TIMING: 45510500 CPU: 63288.5, 0.00932086/step Wall: 63288.5, 0.00932086/step, 11.6239 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45510500 1870.5380 10423.4166 6872.9414 93.7463 -81398.3137 696.0249 0.0000 0.0000 24284.1832 -37157.4632 308.6066 -61441.6464 -36985.5318 309.5588 413.0076 439.8265 350430.0847 6.6559 6.9012 PRESSURE: 45511000 147.451 -67.5439 -6.58342 -67.5439 345.022 117.656 -6.58342 117.656 16.6921 GPRESSURE: 45511000 145.138 -102.474 -35.2117 48.5641 333.835 178.837 140.034 236.056 91.1519 PRESSAVG: 45511000 -14.3301 -70.313 38.734 -70.313 5.1075 -2.64293 38.734 -2.64293 -60.9913 GPRESSAVG: 45511000 -13.9171 -70.7808 37.6174 -68.3013 6.04643 -3.14418 40.7724 -2.48072 -61.3166 TIMING: 45511000 CPU: 63293.1, 0.00922776/step Wall: 63293.1, 0.00922776/step, 11.5065 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45511000 1851.5021 10423.9767 6857.0369 93.8190 -81404.9036 829.7766 0.0000 0.0000 24444.3317 -36904.4606 310.6417 -61348.7923 -36724.5166 309.8773 169.7218 190.0416 351575.5123 -23.4047 -23.0624 LDB: ============= START OF LOAD BALANCING ============== 63298.4 LDB: ============== END OF LOAD BALANCING =============== 63298.4 LDB: =============== DONE WITH MIGRATION ================ 63298.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63298.7 LDB: Largest compute 3083 load 0.045883 is 14.0% of average load 0.328433 LDB: Average compute 0.011213 is 3.4% of average load 0.328433 LDB: TIME 63298.8 LOAD: AVG 0.328433 MAX 0.353988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63298.8 LOAD: AVG 0.328433 MAX 0.353988 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63298.8 LOAD: AVG 0.328433 MAX 0.346246 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63298.8 LDB: =============== DONE WITH MIGRATION ================ 63298.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45511500 631.337 21.5934 235.602 21.5934 275.585 71.8719 235.602 71.8719 441.502 GPRESSURE: 45511500 723.505 76.8725 216.217 -194.047 152.092 -80.6997 168.238 99.4278 562.252 PRESSAVG: 45511500 51.7435 -55.9161 -47.1273 -55.9161 0.327111 23.6736 -47.1273 23.6736 -18.4172 GPRESSAVG: 45511500 52.6362 -55.7007 -45.5243 -56.1935 0.197029 23.7584 -48.5046 23.5793 -16.8278 TIMING: 45511500 CPU: 63297.8, 0.0092878/step Wall: 63297.8, 0.00928779/step, 11.5801 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45511500 1878.3702 10339.7221 6862.8134 85.6008 -81371.6013 826.8643 0.0000 0.0000 24359.7768 -37018.4537 309.5672 -61378.2305 -36855.8961 310.5825 449.4747 479.2829 349361.8452 11.2178 12.0018 PRESSURE: 45512000 96.1857 35.482 260.718 35.482 -409.547 -105.7 260.718 -105.7 -619.54 GPRESSURE: 45512000 -85.5535 76.9072 269.855 33.0915 -221.206 -32.4169 358.729 -214.953 -497.754 PRESSAVG: 45512000 65.945 22.6519 16.0341 22.6519 -97.1606 -41.2988 16.0341 -41.2988 3.86167 GPRESSAVG: 45512000 65.2702 21.8277 13.9139 23.2346 -95.6884 -41.1323 16.2745 -41.6452 0.930561 TIMING: 45512000 CPU: 63302.4, 0.00927449/step Wall: 63302.4, 0.00927449/step, 11.5622 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45512000 1969.1939 10511.4184 6878.6614 98.3854 -81267.2175 562.0086 0.0000 0.0000 24365.4122 -36882.1376 309.6388 -61247.5498 -36702.2587 310.9221 -310.9672 -268.1712 350402.7809 -9.1180 -9.8292 PRESSURE: 45512500 -40.1056 -33.4669 -186.196 -33.4669 -445.254 -263.487 -186.196 -263.487 -263.065 GPRESSURE: 45512500 -97.6708 53.349 -226.108 14.9186 -239.364 -176.094 -113.251 -159.472 -331.075 PRESSAVG: 45512500 33.4238 9.83317 -19.6403 9.83317 -9.50301 -25.9877 -19.6403 -25.9877 21.9493 GPRESSAVG: 45512500 33.2147 8.63609 -18.0533 10.1278 -9.28343 -26.3522 -20.5738 -26.7405 22.0251 TIMING: 45512500 CPU: 63307, 0.00921017/step Wall: 63307, 0.00921017/step, 11.4807 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45512500 1934.3195 10295.8173 6820.0613 92.1866 -81360.7503 819.0977 0.0000 0.0000 24246.8933 -37152.3745 308.1327 -61399.2678 -36965.8857 311.4650 -249.4748 -222.7030 350759.7294 15.2900 15.3188 LDB: ============= START OF LOAD BALANCING ============== 63313.2 LDB: ============== END OF LOAD BALANCING =============== 63313.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63313.2 LDB: ============= START OF LOAD BALANCING ============== 63313.5 LDB: Largest compute 454 load 0.043663 is 13.3% of average load 0.328113 LDB: Average compute 0.011216 is 3.4% of average load 0.328113 LDB: TIME 63313.5 LOAD: AVG 0.328113 MAX 0.355079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63313.5 LOAD: AVG 0.328113 MAX 0.355079 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63313.5 LOAD: AVG 0.328113 MAX 0.345119 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63313.6 LDB: =============== DONE WITH MIGRATION ================ 63313.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45513000 -825.163 115.595 -68.0083 115.595 -669.745 -123.313 -68.0083 -123.313 333.459 GPRESSURE: 45513000 -915.964 60.4051 -37.1975 296.644 -477.64 -4.81354 59.9759 -89.357 307.271 PRESSAVG: 45513000 39.5873 5.64183 12.1975 5.64183 -109.063 -48.5878 12.1975 -48.5878 -6.50241 GPRESSAVG: 45513000 39.5122 5.9711 11.7192 6.21439 -109.15 -48.9871 12.6683 -47.0642 -6.45101 TIMING: 45513000 CPU: 63311.6, 0.00925152/step Wall: 63311.6, 0.00925152/step, 11.531 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45513000 1882.9034 10391.2050 6841.9717 84.9506 -81366.5462 548.7444 0.0000 0.0000 24599.1595 -37017.6116 312.6093 -61616.7711 -36827.4496 311.2147 -387.1496 -362.1110 350286.5828 -25.3259 -25.3630 PRESSURE: 45513500 68.0733 277.87 -82.2482 277.87 -456.645 19.7689 -82.2482 19.7689 349.99 GPRESSURE: 45513500 175.837 177.669 -83.5526 342.438 -410.142 -13.1502 -107.813 81.0199 221.645 PRESSAVG: 45513500 26.2491 4.52022 -33.3683 4.52022 -0.856737 -33.578 -33.3683 -33.578 -13.4089 GPRESSAVG: 45513500 25.9244 4.61736 -33.7905 3.60021 0.526235 -35.1862 -32.7891 -31.7131 -16.2889 TIMING: 45513500 CPU: 63316.3, 0.00924955/step Wall: 63316.3, 0.00924955/step, 11.5273 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45513500 1835.1255 10572.9368 6899.7342 91.0921 -81517.8381 747.0459 0.0000 0.0000 24242.1027 -37129.8010 308.0718 -61371.9036 -36959.0293 309.9439 -12.8607 -4.2200 350404.7913 3.9945 3.3872 PRESSURE: 45514000 62.7599 -33.901 -58.0888 -33.901 -266.011 94.0807 -58.0888 94.0807 472.388 GPRESSURE: 45514000 115.738 -49.8275 -77.3502 76.9534 -247.499 127.327 77.4981 42.533 452.188 PRESSAVG: 45514000 -7.97429 25.5555 -22.7423 25.5555 -17.0179 28.8658 -22.7423 28.8658 -2.52249 GPRESSAVG: 45514000 -8.5552 27.5101 -21.7959 27.9719 -19.2952 29.4542 -23.6412 26.3158 -0.58884 TIMING: 45514000 CPU: 63320.9, 0.00919978/step Wall: 63320.9, 0.00919978/step, 11.464 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45514000 1937.9020 10394.6694 6815.0479 88.9193 -81440.0755 781.3455 0.0000 0.0000 24365.7580 -37056.4333 309.6432 -61422.1913 -36881.8915 310.5689 89.7121 106.8088 350585.7515 -9.1716 -9.4797 PRESSURE: 45514500 -520.404 149.547 5.1871 149.547 702.191 -57.0918 5.1871 -57.0918 -410.162 GPRESSURE: 45514500 -337.042 108.198 21.8729 -46.7165 725.252 -36.7486 -144.19 96.8414 -508.262 PRESSAVG: 45514500 6.81949 -24.1011 4.84055 -24.1011 -35.1818 -6.99737 4.84055 -6.99737 -16.06 GPRESSAVG: 45514500 7.35221 -23.9428 6.16784 -27.2935 -34.2147 -6.73584 4.63763 -8.08572 -17.4366 TIMING: 45514500 CPU: 63325.5, 0.00922341/step Wall: 63325.5, 0.00922341/step, 11.4921 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45514500 1899.4232 10418.6818 6869.8896 78.1466 -81510.3800 682.1535 0.0000 0.0000 24324.5144 -37237.5710 309.1191 -61562.0853 -37056.8948 310.1131 -76.1250 -40.0170 350878.9542 -14.8074 -14.7664 LDB: ============= START OF LOAD BALANCING ============== 63327.9 LDB: ============== END OF LOAD BALANCING =============== 63327.9 LDB: =============== DONE WITH MIGRATION ================ 63327.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63328.3 LDB: Largest compute 3083 load 0.046564 is 14.2% of average load 0.327273 LDB: Average compute 0.011167 is 3.4% of average load 0.327273 LDB: TIME 63328.3 LOAD: AVG 0.327273 MAX 0.353529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63328.3 LOAD: AVG 0.327273 MAX 0.353529 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63328.3 LOAD: AVG 0.327273 MAX 0.344526 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63328.3 LDB: =============== DONE WITH MIGRATION ================ 63328.3 Info: useSync: 1 useProxySync: 0 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 -498.74 83.7011 -174.909 83.7011 -483.982 18.5675 -174.909 18.5675 -88.0296 GPRESSURE: 45515000 -353.347 141.774 -85.0973 139.68 -495.077 4.6855 10.566 -28.4622 -154.334 PRESSAVG: 45515000 34.1499 -45.7399 4.48765 -45.7399 -38.8893 25.7627 4.48765 25.7627 8.92551 GPRESSAVG: 45515000 32.524 -45.9461 6.40179 -43.7947 -39.0644 26.6189 4.28303 26.7684 9.3768 TIMING: 45515000 CPU: 63330.1, 0.00928224/step Wall: 63330.1, 0.00928224/step, 11.5641 hours remaining, 3914.324219 MB of memory 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 1898.0416 10453.3169 6831.6056 89.3925 -81148.9506 463.8987 0.0000 0.0000 24288.4603 -37124.2351 308.6609 -61412.6954 -36949.9095 309.2357 -356.9172 -334.2524 350984.8896 1.3953 0.9455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45515000 PRESSURE: 45515500 -372.112 15.7115 353.428 15.7115 5.08498 183.145 353.428 183.145 -291.777 GPRESSURE: 45515500 -289.802 331.947 254.242 -33.364 41.0223 61.673 235.3 196.966 -299.188 PRESSAVG: 45515500 18.1423 38.4774 14.2005 38.4774 -6.62325 8.51085 14.2005 8.51085 34.5856 GPRESSAVG: 45515500 18.0637 39.083 11.6828 36.3409 -5.52005 8.27207 15.1488 10.3976 34.9125 TIMING: 45515500 CPU: 63334.7, 0.00917707/step Wall: 63334.7, 0.00917707/step, 11.4318 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45515500 1929.7997 10494.9535 6816.7559 94.0482 -81755.8975 722.0444 0.0000 0.0000 24437.0635 -37261.2324 310.5494 -61698.2958 -37072.6153 309.7549 -219.6014 -182.6556 349617.1373 15.3682 15.8187 PRESSURE: 45516000 -168.104 58.1629 -220.58 58.1629 -32.5476 -363.946 -220.58 -363.946 -314.43 GPRESSURE: 45516000 -118.009 52.4987 -160.024 179.131 -5.30194 -249.582 -136.807 -258.664 -355.685 PRESSAVG: 45516000 17.0917 -39.196 -9.86807 -39.196 -33.4436 28.5389 -9.86807 28.5389 -18.0576 GPRESSAVG: 45516000 15.8553 -40.8379 -11.6697 -37.7754 -31.7357 27.9421 -9.65465 28.1772 -17.2844 TIMING: 45516000 CPU: 63339.3, 0.00918683/step Wall: 63339.3, 0.00918683/step, 11.4427 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45516000 1904.2409 10395.2727 6869.1770 93.2134 -81281.0411 479.1862 0.0000 0.0000 24558.2658 -36981.6851 312.0896 -61539.9509 -36807.6780 309.6087 -171.6940 -159.6651 351245.6644 -11.4699 -11.0550 LDB: ============= START OF LOAD BALANCING ============== 63342.7 LDB: ============== END OF LOAD BALANCING =============== 63342.7 LDB: =============== DONE WITH MIGRATION ================ 63342.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63343.1 LDB: Largest compute 3083 load 0.042483 is 12.9% of average load 0.328952 LDB: Average compute 0.011209 is 3.4% of average load 0.328952 LDB: TIME 63343.1 LOAD: AVG 0.328952 MAX 0.350191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63343.1 LOAD: AVG 0.328952 MAX 0.350191 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63343.1 LOAD: AVG 0.328952 MAX 0.346682 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63343.1 LDB: =============== DONE WITH MIGRATION ================ 63343.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45516500 142.494 8.25006 -157.261 8.25006 279.679 197.103 -157.261 197.103 -306.963 GPRESSURE: 45516500 211.287 62.6469 -37.1362 118.289 223.441 24.5365 -195.77 250.114 -253.806 PRESSAVG: 45516500 -20.0183 -107.207 -0.933886 -107.207 -23.6276 -1.13441 -0.933886 -1.13441 -14.7069 GPRESSAVG: 45516500 -21.1802 -107.481 0.886272 -107.828 -22.7827 0.0338726 -0.843318 -0.887351 -14.5426 TIMING: 45516500 CPU: 63343.9, 0.00923029/step Wall: 63343.9, 0.00923029/step, 11.4956 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45516500 1903.5167 10348.1185 6884.4792 89.5324 -81134.3622 644.8928 0.0000 0.0000 24293.8726 -36969.9500 308.7297 -61263.8226 -36784.9539 310.3008 38.4031 60.3075 352101.4647 -19.4509 -19.5018 PRESSURE: 45517000 -165.828 89.3035 -32.6877 89.3035 -303.736 0.0950179 -32.6877 0.0950178 250.513 GPRESSURE: 45517000 -234.208 164.15 15.849 -48.7471 -311.922 42.0245 -0.49095 46.7799 372.637 PRESSAVG: 45517000 -61.3162 -17.294 99.0581 -17.294 113.489 21.6964 99.0581 21.6964 7.16463 GPRESSAVG: 45517000 -62.9762 -16.8866 100.322 -16.2201 114.338 21.1583 97.3784 22.5027 6.86644 TIMING: 45517000 CPU: 63348.5, 0.00916111/step Wall: 63348.5, 0.00916111/step, 11.4081 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45517000 1958.8858 10335.7756 6859.9926 86.8177 -81125.8801 455.8882 0.0000 0.0000 24173.1183 -37255.4019 307.1951 -61428.5202 -37082.2516 310.0764 -73.0171 -57.8310 350470.9322 19.7792 19.4095 PRESSURE: 45517500 376.807 -59.9042 78.529 -59.9042 -168.981 -188.702 78.529 -188.702 430.894 GPRESSURE: 45517500 340.756 9.93215 142.386 -217.971 26.4024 -199.696 -19.3306 -11.1652 398.458 PRESSAVG: 45517500 -12.1855 -1.00928 28.8507 -1.00928 -3.01687 -64.2173 28.8507 -64.2173 -0.16942 GPRESSAVG: 45517500 -13.0879 -0.117213 26.8077 -1.05296 -1.2572 -63.5641 31.0192 -63.4178 -2.46523 TIMING: 45517500 CPU: 63353.1, 0.00920919/step Wall: 63353.1, 0.00920919/step, 11.4667 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45517500 1904.0788 10297.6048 6847.7683 93.6700 -81461.3187 566.5333 0.0000 0.0000 24455.6141 -37296.0495 310.7851 -61751.6636 -37130.7190 309.6848 212.9068 255.2057 348539.5662 -5.1239 -5.6034 LDB: ============= START OF LOAD BALANCING ============== 63357.4 LDB: ============== END OF LOAD BALANCING =============== 63357.4 LDB: =============== DONE WITH MIGRATION ================ 63357.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63357.8 LDB: Largest compute 3083 load 0.042318 is 12.9% of average load 0.328652 LDB: Average compute 0.011216 is 3.4% of average load 0.328652 LDB: TIME 63357.8 LOAD: AVG 0.328652 MAX 0.350051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63357.8 LOAD: AVG 0.328652 MAX 0.350051 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63357.8 LOAD: AVG 0.328652 MAX 0.345503 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63357.8 LDB: =============== DONE WITH MIGRATION ================ 63357.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45518000 87.7773 10.8988 346.761 10.8988 210.71 -337.331 346.761 -337.331 -299.247 GPRESSURE: 45518000 13.2109 2.21202 319.952 -18.7945 150.734 -258.795 488.874 -74.7318 -128.401 PRESSAVG: 45518000 -3.72085 -75.9053 -4.91139 -75.9053 16.0706 -14.085 -4.91139 -14.085 36.247 GPRESSAVG: 45518000 -3.41375 -77.3303 -3.89634 -76.4735 14.4129 -14.0265 -6.67874 -13.6705 37.6545 TIMING: 45518000 CPU: 63357.7, 0.00922103/step Wall: 63357.7, 0.00922103/step, 11.4802 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45518000 1900.5498 10447.1061 6815.2593 96.0490 -80902.6097 478.5553 0.0000 0.0000 24305.5806 -36859.5095 308.8785 -61165.0901 -36686.3925 309.5823 -0.2532 11.8479 350785.9465 16.1989 16.2179 PRESSURE: 45518500 -23.2918 -149.919 -451.464 -149.919 112.185 -75.0144 -451.464 -75.0144 113.725 GPRESSURE: 45518500 -8.02298 -8.82431 -435.485 -158.918 75.3517 -46.5014 -295.606 90.9452 156.959 PRESSAVG: 45518500 -43.6926 20.5132 -25.6547 20.5132 -5.69439 -15.2069 -25.6547 -15.2069 -22.852 GPRESSAVG: 45518500 -42.7573 19.6591 -25.6638 19.8229 -6.73884 -14.7591 -24.4156 -14.186 -23.0735 TIMING: 45518500 CPU: 63362.3, 0.00921716/step Wall: 63362.3, 0.00921716/step, 11.4741 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45518500 1894.4726 10384.8144 6906.0887 91.5196 -81337.4661 799.2261 0.0000 0.0000 24486.1191 -36775.2257 311.1728 -61261.3448 -36594.6426 311.1140 67.5393 74.7625 352079.3057 -24.0797 -24.1899 PRESSURE: 45519000 -503.094 158.107 210.045 158.107 89.2314 -206.626 210.045 -206.626 390.235 GPRESSURE: 45519000 -422.513 227.469 264.621 75.0776 103.827 -114.717 54.5624 -102.847 362.276 PRESSAVG: 45519000 13.8762 -65.0293 8.60731 -65.0293 63.1296 -45.5518 8.60731 -45.5518 2.10198 GPRESSAVG: 45519000 13.9435 -63.3719 8.70529 -63.9831 63.1098 -43.7493 9.08235 -45.5827 1.22773 TIMING: 45519000 CPU: 63366.9, 0.00923687/step Wall: 63366.9, 0.00923687/step, 11.4973 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45519000 1958.4137 10400.5354 6847.8180 93.3304 -81535.6862 580.6979 0.0000 0.0000 24425.4096 -37229.4813 310.4013 -61654.8909 -37060.3633 310.7014 -7.8758 14.5298 349499.5858 26.3693 26.0937 LDB: ============= START OF LOAD BALANCING ============== 63372.2 LDB: ============== END OF LOAD BALANCING =============== 63372.2 LDB: =============== DONE WITH MIGRATION ================ 63372.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63372.6 LDB: Largest compute 3084 load 0.047195 is 14.4% of average load 0.327925 LDB: Average compute 0.011227 is 3.4% of average load 0.327925 LDB: TIME 63372.6 LOAD: AVG 0.327925 MAX 0.356113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63372.6 LOAD: AVG 0.327925 MAX 0.356113 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63372.6 LOAD: AVG 0.327925 MAX 0.345618 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63372.6 LDB: =============== DONE WITH MIGRATION ================ 63372.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45519500 1040.48 -61.7365 -241.931 -61.7365 22.856 5.69125 -241.931 5.69125 847.191 GPRESSURE: 45519500 947.809 -23.9766 -154.192 38.5168 175.538 -43.7146 -181.947 66.9891 847.963 PRESSAVG: 45519500 59.6803 -18.3429 -25.05 -18.3429 -99.9408 -59.2599 -25.05 -59.2599 12.3522 GPRESSAVG: 45519500 58.7585 -17.9358 -25.5854 -18.7342 -100.676 -61.1654 -23.2183 -57.934 12.3589 TIMING: 45519500 CPU: 63371.6, 0.00930427/step Wall: 63371.6, 0.00930427/step, 11.5799 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45519500 1920.6661 10401.7708 6926.2293 94.1727 -81420.0108 650.6887 0.0000 0.0000 24207.5813 -37218.9018 307.6331 -61426.4831 -37039.6063 309.5314 636.8412 657.1035 349215.7291 -9.3028 -9.8528 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 -77.9074 -214.637 -93.5977 -214.637 -350.451 51.576 -93.5977 51.576 -475.449 GPRESSURE: 45520000 27.042 -372.186 -177.939 -35.8727 -416.131 69.6883 -123.582 -29.1765 -486.89 PRESSAVG: 45520000 137.41 -12.6935 -32.4869 -12.6935 -61.9992 1.2333 -32.4869 1.2333 -19.3935 GPRESSAVG: 45520000 137.236 -11.9479 -33.2793 -11.1661 -62.9384 -0.512482 -34.3448 2.26314 -19.0651 TIMING: 45520000 CPU: 63376.2, 0.00928974/step Wall: 63376.2, 0.00928974/step, 11.5606 hours remaining, 3914.324219 MB of memory 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 1858.3048 10290.8416 6888.6162 91.7436 -81362.6516 593.7791 0.0000 0.0000 24326.7281 -37312.6382 309.1472 -61639.3663 -37132.2124 310.0823 -301.2692 -291.9930 350924.9318 18.6725 18.4107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45520000 PRESSURE: 45520500 202.881 -27.0934 -282.786 -27.0934 368.055 -22.423 -282.786 -22.423 -235.613 GPRESSURE: 45520500 251.612 -50.5669 -141.779 -34.5658 367.125 55.6639 -318.401 180.734 -219.894 PRESSAVG: 45520500 -54.3154 0.96179 -17.4074 0.96179 -1.52865 -22.5287 -17.4074 -22.5287 -3.77944 GPRESSAVG: 45520500 -53.9201 -0.0171624 -17.0471 -0.281999 -1.73276 -20.8339 -20.4355 -24.2861 -3.02069 TIMING: 45520500 CPU: 63380.8, 0.00920937/step Wall: 63380.8, 0.00920937/step, 11.4593 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45520500 1951.5297 10502.7601 6882.6612 96.8961 -81584.0496 783.4456 0.0000 0.0000 24435.4989 -36931.2580 310.5295 -61366.7569 -36762.6815 310.4835 111.7742 132.9477 349519.7347 -19.8745 -19.5578 LDB: ============= START OF LOAD BALANCING ============== 63387 LDB: ============== END OF LOAD BALANCING =============== 63387 LDB: =============== DONE WITH MIGRATION ================ 63387 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63387.4 LDB: Largest compute 392 load 0.043004 is 13.1% of average load 0.328990 LDB: Average compute 0.011217 is 3.4% of average load 0.328990 LDB: TIME 63387.4 LOAD: AVG 0.32899 MAX 0.352637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63387.4 LOAD: AVG 0.32899 MAX 0.352637 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63387.4 LOAD: AVG 0.32899 MAX 0.346869 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63387.4 LDB: =============== DONE WITH MIGRATION ================ 63387.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45521000 67.7106 169.242 -0.395247 169.242 180.859 -270.935 -0.395247 -270.935 755.554 GPRESSURE: 45521000 -23.8268 141.698 -28.7642 93.2631 443.668 -104.698 175.155 -239.685 677.176 PRESSAVG: 45521000 -39.602 -50.0978 -11.611 -50.0978 13.6308 -24.8584 -11.611 -24.8584 -17.9436 GPRESSAVG: 45521000 -38.9519 -49.4421 -10.4168 -50.1019 14.4991 -25.3915 -11.6303 -24.1773 -18.8847 TIMING: 45521000 CPU: 63385.5, 0.00929599/step Wall: 63385.5, 0.00929599/step, 11.5658 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45521000 1897.1407 10354.8237 6924.6080 93.6543 -81250.5658 495.6904 0.0000 0.0000 24367.3858 -37117.2629 309.6639 -61484.6488 -36936.8647 310.8148 334.7081 365.6727 349361.2697 -14.6383 -14.4458 PRESSURE: 45521500 142.348 96.1255 -176.593 96.1255 55.3673 -213.842 -176.593 -213.842 -426.369 GPRESSURE: 45521500 157.288 229.196 -76.9214 201.429 -88.5979 -56.2682 -125.74 -218.434 -299.311 PRESSAVG: 45521500 72.3898 -14.5303 -99.7062 -14.5303 -62.6836 -49.9018 -99.7062 -49.9018 -20.4482 GPRESSAVG: 45521500 73.0683 -13.6669 -99.3765 -15.5082 -63.0425 -50.6534 -98.8128 -49.6406 -21.0955 TIMING: 45521500 CPU: 63390.2, 0.0093186/step Wall: 63390.2, 0.00931859/step, 11.5926 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45521500 1945.9395 10492.7046 6891.1597 77.7474 -81159.3369 468.5814 0.0000 0.0000 24468.8808 -36814.3234 310.9537 -61283.2042 -36631.8663 310.7018 -76.2178 -76.8736 350876.4815 -3.5807 -3.6899 PRESSURE: 45522000 252.09 -104.343 -98.9816 -104.343 711.39 40.2879 -98.9816 40.2879 415.074 GPRESSURE: 45522000 191.416 -126.931 17.6435 -159.893 829.087 35.103 -254.577 -44.73 418.965 PRESSAVG: 45522000 22.7501 -14.6032 -33.7155 -14.6032 13.7917 -73.0935 -33.7155 -73.0935 -7.46777 GPRESSAVG: 45522000 21.8384 -14.3717 -33.9121 -14.3455 14.2964 -72.7809 -33.6279 -72.4637 -7.77698 TIMING: 45522000 CPU: 63394.8, 0.00926993/step Wall: 63394.8, 0.00926993/step, 11.5308 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45522000 1914.5342 10408.0211 6886.8632 93.2338 -81510.3068 844.8277 0.0000 0.0000 24368.4944 -36994.3324 309.6780 -61362.8267 -36825.7141 310.6338 459.5183 479.8227 350584.1219 9.6913 9.4526 PRESSURE: 45522500 -131.383 -218.997 -6.4315 -218.997 594.167 -92.6518 -6.4315 -92.6518 602.284 GPRESSURE: 45522500 10.2727 -220.293 -48.7677 -431.787 498.421 -179.181 56.835 8.74013 636.349 PRESSAVG: 45522500 31.6123 2.96582 -52.0096 2.96582 30.8997 -32.6801 -52.0096 -32.6801 -4.80131 GPRESSAVG: 45522500 32.7969 4.58876 -50.255 2.49807 30.2573 -31.877 -52.5641 -31.8944 -5.27202 TIMING: 45522500 CPU: 63399.4, 0.00931524/step Wall: 63399.4, 0.00931524/step, 11.5858 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45522500 1889.2874 10456.7711 6909.4959 89.0749 -81577.1574 797.1850 0.0000 0.0000 24600.1330 -36835.2101 312.6217 -61435.3430 -36650.6817 311.8476 355.0226 381.6808 350510.0931 19.2369 19.2608 LDB: ============= START OF LOAD BALANCING ============== 63401.9 LDB: ============== END OF LOAD BALANCING =============== 63401.9 LDB: =============== DONE WITH MIGRATION ================ 63401.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63402.3 LDB: Largest compute 3083 load 0.044745 is 13.6% of average load 0.328871 LDB: Average compute 0.011223 is 3.4% of average load 0.328871 LDB: TIME 63402.3 LOAD: AVG 0.328871 MAX 0.353398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63402.3 LOAD: AVG 0.328871 MAX 0.353398 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63402.3 LOAD: AVG 0.328871 MAX 0.346738 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63402.3 LDB: =============== DONE WITH MIGRATION ================ 63402.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45523000 -305.696 -34.9077 108.13 -34.9077 -926.772 -101.507 108.13 -101.507 -24.6523 GPRESSURE: 45523000 -264.329 -157.895 50.4648 12.4088 -968.019 -113.169 -6.56475 -23.7468 54.3969 PRESSAVG: 45523000 33.3335 -62.3237 -34.9939 -62.3237 -53.0355 -50.9052 -34.9939 -50.9052 -17.2783 GPRESSAVG: 45523000 34.5784 -61.3597 -34.978 -61.9626 -51.0026 -51.7369 -35.8781 -50.3255 -17.1208 TIMING: 45523000 CPU: 63404.1, 0.00924668/step Wall: 63404.1, 0.00924668/step, 11.4993 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45523000 1977.3433 10545.3974 6890.7460 86.4697 -80971.7470 440.1545 0.0000 0.0000 24550.4073 -36481.2287 311.9898 -61031.6360 -36303.3454 312.2790 -419.0398 -392.6502 352576.3760 -12.3268 -11.1817 PRESSURE: 45523500 326.608 -245.957 -127.81 -245.957 -37.29 -79.5455 -127.81 -79.5455 -39.6638 GPRESSURE: 45523500 358.888 -262.72 -174.75 -255.554 19.4383 -142.153 -20.5522 -192.125 -36.2932 PRESSAVG: 45523500 37.3966 -83.257 -20.7487 -83.257 -72.0674 -95.7784 -20.7487 -95.7784 -0.764541 GPRESSAVG: 45523500 37.4545 -83.4703 -21.5977 -82.2609 -72.4885 -96.1158 -19.3535 -97.2439 0.7662 TIMING: 45523500 CPU: 63408.6, 0.00914638/step Wall: 63408.6, 0.00914638/step, 11.3733 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45523500 1884.2387 10366.6048 6899.6582 92.5806 -81221.3630 594.5124 0.0000 0.0000 24425.2709 -36958.4974 310.3995 -61383.7683 -36773.1584 312.1225 83.2179 114.0111 351814.8465 -11.8118 -11.4226 PRESSURE: 45524000 321.893 -192.983 70.1164 -192.983 -301.798 149.299 70.1164 149.299 45.8666 GPRESSURE: 45524000 291.942 -153.962 74.3538 -112.499 -242.693 168.339 -35.5299 349.02 -24.9156 PRESSAVG: 45524000 51.169 -59.0042 -17.0624 -59.0042 -39.0651 -27.2461 -17.0624 -27.2461 -0.821083 GPRESSAVG: 45524000 50.1879 -59.495 -16.8215 -58.8428 -38.4614 -26.9126 -16.1763 -26.9114 -0.562325 TIMING: 45524000 CPU: 63413.3, 0.0092268/step Wall: 63413.3, 0.0092268/step, 11.472 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45524000 1914.6411 10382.6663 6832.9768 87.2151 -81299.7981 626.1681 0.0000 0.0000 24459.4917 -36996.6389 310.8344 -61456.1306 -36808.9899 310.3857 21.9870 8.1114 350447.6096 3.7609 3.7214 LDB: ============= START OF LOAD BALANCING ============== 63416.6 LDB: ============== END OF LOAD BALANCING =============== 63416.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63416.6 LDB: ============= START OF LOAD BALANCING ============== 63417 LDB: Largest compute 1184 load 0.045317 is 13.8% of average load 0.327860 LDB: Average compute 0.011206 is 3.4% of average load 0.327860 LDB: TIME 63417 LOAD: AVG 0.32786 MAX 0.354244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63417 LOAD: AVG 0.32786 MAX 0.354244 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63417 LOAD: AVG 0.32786 MAX 0.345519 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63417 LDB: =============== DONE WITH MIGRATION ================ 63417 Info: useSync: 1 useProxySync: 0 PRESSURE: 45524500 232.471 -361.516 148.552 -361.516 649.23 -111.325 148.552 -111.325 -98.7085 GPRESSURE: 45524500 188.207 -288.397 127.658 -276.794 839.63 -128.206 80.1815 -105.349 -136.989 PRESSAVG: 45524500 35.305 -45.726 51.8086 -45.726 -4.43893 -48.1946 51.8086 -48.1946 -7.82663 GPRESSAVG: 45524500 35.6224 -43.8027 51.4873 -45.0648 -2.88835 -49.8004 51.464 -49.5553 -9.65843 TIMING: 45524500 CPU: 63417.9, 0.00924143/step Wall: 63417.9, 0.00924143/step, 11.4889 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45524500 1923.3667 10445.7376 6920.3226 89.4164 -81125.9786 488.5234 0.0000 0.0000 24386.1542 -36872.4577 309.9024 -61258.6119 -36687.5814 311.0120 260.9973 296.9493 349834.3634 7.6798 7.6919 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 -5.79337 -86.9565 -289.207 -86.9565 -211.272 80.2455 -289.207 80.2455 256.547 GPRESSURE: 45525000 -8.91821 -117.895 -122.744 8.01003 -179.93 179.278 -123.156 163.017 267.286 PRESSAVG: 45525000 62.1569 -41.0817 16.252 -41.0817 -34.3265 -60.1061 16.252 -60.1061 -24.5297 GPRESSAVG: 45525000 61.4628 -41.1873 16.1005 -43.3599 -34.5701 -60.1613 18.4519 -58.3447 -24.2275 TIMING: 45525000 CPU: 63422.5, 0.00923932/step Wall: 63422.5, 0.00923932/step, 11.485 hours remaining, 3914.324219 MB of memory 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 1894.3499 10493.3405 6896.5898 100.3672 -81690.2656 779.3161 0.0000 0.0000 24622.1418 -36904.1602 312.9014 -61526.3020 -36727.1874 310.2022 13.1604 26.1457 349072.0418 1.1002 0.8884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45525000 PRESSURE: 45525500 64.8242 -37.8265 37.4885 -37.8265 272.801 -209.506 37.4885 -209.506 246.213 GPRESSURE: 45525500 89.4467 53.8056 113.838 -138.817 304.93 -205.094 -177.455 -135.907 253.735 PRESSAVG: 45525500 1.33421 -31.142 -22.4467 -31.142 5.97303 -9.01881 -22.4467 -9.01881 32.5136 GPRESSAVG: 45525500 3.52294 -31.6452 -22.7165 -31.0633 4.83362 -10.147 -21.923 -9.42419 32.9832 TIMING: 45525500 CPU: 63427.1, 0.00920932/step Wall: 63427.1, 0.00920932/step, 11.4464 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45525500 1890.2117 10429.5181 6878.7922 85.3833 -81905.1132 854.7393 0.0000 0.0000 24594.3120 -37172.1566 312.5477 -61766.4686 -37000.1080 311.0242 194.6129 216.0374 350315.6151 13.2736 13.7799 LDB: ============= START OF LOAD BALANCING ============== 63431.4 LDB: ============== END OF LOAD BALANCING =============== 63431.4 LDB: =============== DONE WITH MIGRATION ================ 63431.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63431.8 LDB: Largest compute 3083 load 0.044896 is 13.6% of average load 0.329620 LDB: Average compute 0.011230 is 3.4% of average load 0.329620 LDB: TIME 63431.8 LOAD: AVG 0.32962 MAX 0.353532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63431.8 LOAD: AVG 0.32962 MAX 0.353532 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63431.8 LOAD: AVG 0.32962 MAX 0.34747 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63431.8 LDB: =============== DONE WITH MIGRATION ================ 63431.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45526000 -498.248 144.847 -110.509 144.847 -321.555 -313.365 -110.509 -313.365 -54.0916 GPRESSURE: 45526000 -456.773 131.76 -32.6267 119.526 -351.108 -330.897 -8.87138 -198.209 -96.6956 PRESSAVG: 45526000 53.139 -29.6437 51.5902 -29.6437 -46.3931 -69.7492 51.5902 -69.7492 -7.61753 GPRESSAVG: 45526000 52.9087 -30.0456 52.9942 -29.2173 -45.7757 -68.5945 52.9661 -70.0964 -7.15035 TIMING: 45526000 CPU: 63431.7, 0.0092195/step Wall: 63431.7, 0.0092195/step, 11.4578 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45526000 1920.4419 10412.0038 6947.3748 98.1275 -81562.2637 623.8315 0.0000 0.0000 24515.1146 -37045.3696 311.5413 -61560.4842 -36863.2111 310.3647 -291.2983 -301.5254 351101.1143 -0.2906 -0.0058 PRESSURE: 45526500 75.68 417.552 -172.243 417.552 438.799 -102.557 -172.243 -102.557 201.163 GPRESSURE: 45526500 172.085 569.247 -193.436 307.706 383.688 -191.603 -11.9389 -185.115 246.026 PRESSAVG: 45526500 27.8806 -21.5708 -29.8605 -21.5708 -7.17354 -55.7044 -29.8605 -55.7044 -18.361 GPRESSAVG: 45526500 27.5509 -19.4231 -28.808 -21.4116 -6.31541 -55.6947 -31.6309 -56.9792 -16.6077 TIMING: 45526500 CPU: 63436.3, 0.00922532/step Wall: 63436.3, 0.00922532/step, 11.4637 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45526500 1960.4292 10403.5133 6875.2528 98.8539 -81391.4564 709.2706 0.0000 0.0000 24547.4304 -36796.7061 311.9519 -61344.1365 -36614.5716 311.6113 238.5474 267.2664 351425.1693 0.7820 1.5426 PRESSURE: 45527000 -191.153 363.404 377.135 363.404 212.238 -467.256 377.135 -467.256 287.417 GPRESSURE: 45527000 -142.894 211.597 462.825 395.318 154.277 -487.713 469.498 -253.802 349.74 PRESSAVG: 45527000 -7.19008 -6.38824 -0.468042 -6.38824 -30.578 -51.2562 -0.468042 -51.2562 -6.49189 GPRESSAVG: 45527000 -8.51614 -5.82588 -1.81583 -5.11115 -30.9537 -50.0453 0.990626 -50.5756 -7.66701 TIMING: 45527000 CPU: 63440.9, 0.00918769/step Wall: 63440.9, 0.00918769/step, 11.4157 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45527000 1880.9412 10459.9018 6964.9761 105.6926 -81613.7544 859.3408 0.0000 0.0000 24491.5398 -36851.3620 311.2417 -61342.9019 -36670.7923 311.5158 102.8338 120.3743 350898.7705 -14.7533 -15.7123 LDB: ============= START OF LOAD BALANCING ============== 63446.1 LDB: ============== END OF LOAD BALANCING =============== 63446.1 LDB: =============== DONE WITH MIGRATION ================ 63446.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63446.5 LDB: Largest compute 3083 load 0.046322 is 14.1% of average load 0.327894 LDB: Average compute 0.011232 is 3.4% of average load 0.327894 LDB: TIME 63446.5 LOAD: AVG 0.327894 MAX 0.351086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63446.5 LOAD: AVG 0.327894 MAX 0.351086 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63446.5 LOAD: AVG 0.327894 MAX 0.344806 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63446.5 LDB: =============== DONE WITH MIGRATION ================ 63446.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45527500 204.791 25.6333 -25.588 25.6333 548.105 -331.985 -25.588 -331.985 439.065 GPRESSURE: 45527500 230.486 -112.463 -71.9687 -113.271 411.825 -470.517 -22.9727 -301.49 565.741 PRESSAVG: 45527500 -60.8085 -65.2541 24.3041 -65.2541 38.5365 -45.4441 24.3041 -45.4441 1.20131 GPRESSAVG: 45527500 -62.6439 -66.2262 21.8275 -65.5911 38.269 -45.6184 22.7678 -43.8514 0.677574 TIMING: 45527500 CPU: 63445.5, 0.00918201/step Wall: 63445.5, 0.00918201/step, 11.4074 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45527500 1885.9511 10526.3210 6943.4369 91.6736 -81416.3300 791.7402 0.0000 0.0000 24419.9335 -36757.2738 310.3317 -61177.2073 -36582.0985 311.7390 397.3202 402.6838 350236.9305 -7.0235 -7.8991 PRESSURE: 45528000 -112.24 -119.052 19.5193 -119.052 -134.594 -65.1767 19.5193 -65.1767 -16.3456 GPRESSURE: 45528000 -252.984 -244.684 149.16 116.994 -112.838 5.01433 131.418 -311.498 189.076 PRESSAVG: 45528000 -21.5223 -39.7111 36.3729 -39.7111 23.1635 39.6784 36.3729 39.6784 -11.4836 GPRESSAVG: 45528000 -20.2993 -39.436 36.0916 -40.3615 23.7832 40.0932 37.8481 38.6155 -11.4597 TIMING: 45528000 CPU: 63450.1, 0.00925331/step Wall: 63450.1, 0.00925331/step, 11.4947 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45528000 1898.1754 10412.9970 6881.0743 87.9499 -81618.8158 705.3169 0.0000 0.0000 24364.2766 -37269.0257 309.6244 -61633.3023 -37096.9730 310.5787 -87.7265 -58.9154 350197.3742 -3.2808 -2.6586 PRESSURE: 45528500 28.4925 350.699 -318.342 350.699 -99.8538 -192.558 -318.342 -192.558 -117.169 GPRESSURE: 45528500 108.177 216.754 -412.385 364.038 -91.6745 -185.626 -344.397 -57.6733 -194.727 PRESSAVG: 45528500 -57.5195 -39.8662 -28.3353 -39.8662 13.8025 -5.03821 -28.3353 -5.03821 -12.6086 GPRESSAVG: 45528500 -55.9654 -37.5748 -28.7065 -39.6133 13.6726 -5.48706 -29.0741 -5.01937 -12.7218 TIMING: 45528500 CPU: 63454.7, 0.00918828/step Wall: 63454.7, 0.00918828/step, 11.4126 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45528500 1903.7766 10317.8807 6837.1384 89.4106 -81780.7676 747.7044 0.0000 0.0000 24316.0470 -37568.8099 309.0115 -61884.8569 -37394.0578 308.8624 -62.8433 -59.4081 349585.1854 -18.7752 -18.3382 LDB: ============= START OF LOAD BALANCING ============== 63460.9 LDB: ============== END OF LOAD BALANCING =============== 63460.9 LDB: =============== DONE WITH MIGRATION ================ 63460.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63461.3 LDB: Largest compute 454 load 0.042461 is 12.9% of average load 0.329261 LDB: Average compute 0.011227 is 3.4% of average load 0.329261 LDB: TIME 63461.3 LOAD: AVG 0.329261 MAX 0.356344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63461.3 LOAD: AVG 0.329261 MAX 0.356344 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63461.3 LOAD: AVG 0.329261 MAX 0.347026 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63461.3 LDB: =============== DONE WITH MIGRATION ================ 63461.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45529000 44.7554 -97.6724 173.501 -97.6724 202.714 61.1668 173.501 61.1668 -602.814 GPRESSURE: 45529000 81.2723 -56.3401 122.244 -85.2756 173.185 -207.401 222.897 -1.06151 -512.006 PRESSAVG: 45529000 5.7157 2.57344 23.4727 2.57344 -30.6495 26.2736 23.4727 26.2736 -10.5606 GPRESSAVG: 45529000 5.77085 1.18829 22.5389 1.07359 -29.5086 23.9257 22.462 27.6349 -10.4275 TIMING: 45529000 CPU: 63459.4, 0.00926794/step Wall: 63459.4, 0.00926794/step, 11.5103 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45529000 1900.9270 10461.1537 6878.0182 93.0639 -81772.6043 709.2465 0.0000 0.0000 24350.9957 -37379.1992 309.4556 -61730.1950 -37195.6400 308.5510 -118.4482 -85.8497 350143.4054 -11.8314 -11.3884 PRESSURE: 45529500 -367.85 -22.6373 -112.844 -22.6373 68.9743 -191.354 -112.844 -191.354 276.873 GPRESSURE: 45529500 -251.233 68.7809 -185.586 -82.745 -8.36141 34.7662 -91.9206 -378.865 293.306 PRESSAVG: 45529500 -47.9534 -28.1991 53.7927 -28.1991 18.4216 11.3589 53.7927 11.3589 6.99719 GPRESSAVG: 45529500 -44.9427 -27.7253 53.7042 -25.5324 17.0481 14.7874 54.2959 8.71732 8.36959 TIMING: 45529500 CPU: 63464, 0.00929553/step Wall: 63464, 0.00929553/step, 11.5432 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45529500 1890.8401 10391.0796 6932.1018 96.8817 -81617.6872 691.4923 0.0000 0.0000 24587.3252 -37027.9664 312.4589 -61615.2916 -36856.0092 309.8378 -7.3343 11.2370 348948.6653 -7.5115 -6.5083 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 -87.6176 -58.7808 -290.474 -58.7808 -841.389 290.662 -290.474 290.662 -435.677 GPRESSURE: 45530000 -144.793 -266.192 -283.107 188.149 -815.433 182.044 -276.927 212.148 -372.88 PRESSAVG: 45530000 -7.75997 12.4076 62.9241 12.4076 38.9604 78.869 62.9241 78.869 -9.52351 GPRESSAVG: 45530000 -7.47104 10.0763 61.6481 13.6091 39.1254 77.6278 60.1046 80.9843 -10.4764 TIMING: 45530000 CPU: 63468.7, 0.00928931/step Wall: 63468.7, 0.00928931/step, 11.5342 hours remaining, 3914.324219 MB of memory 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 1940.6003 10534.4621 6895.2769 87.4031 -81332.2146 458.2671 0.0000 0.0000 24558.5301 -36857.6750 312.0930 -61416.2051 -36674.7387 311.8690 -454.8947 -444.3686 350093.4930 7.2256 7.0593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45530000 PRESSURE: 45530500 479.512 102.295 47.1983 102.295 339.763 -582.898 47.1983 -582.898 458.03 GPRESSURE: 45530500 568.834 153.49 -120.494 89.6291 417.795 -530.117 131.894 -693.654 349.591 PRESSAVG: 45530500 12.594 11.429 -32.8607 11.429 8.91374 -24.2779 -32.8607 -24.2779 -36.0575 GPRESSAVG: 45530500 11.2333 12.1436 -33.2623 12.1944 10.5126 -25.1394 -32.5357 -26.2843 -35.5363 TIMING: 45530500 CPU: 63473.3, 0.00928015/step Wall: 63473.3, 0.00928015/step, 11.5216 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45530500 1883.8913 10441.1186 6874.5381 96.9686 -81468.5213 689.4291 0.0000 0.0000 24382.1119 -37100.4637 309.8511 -61482.5756 -36922.7847 311.2881 425.7680 445.4067 350360.1308 -4.8499 -4.5968 LDB: ============= START OF LOAD BALANCING ============== 63475.8 LDB: ============== END OF LOAD BALANCING =============== 63475.8 LDB: =============== DONE WITH MIGRATION ================ 63475.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63476.1 LDB: Largest compute 3083 load 0.047430 is 14.5% of average load 0.328157 LDB: Average compute 0.011213 is 3.4% of average load 0.328157 LDB: TIME 63476.1 LOAD: AVG 0.328157 MAX 0.353539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63476.1 LOAD: AVG 0.328157 MAX 0.353539 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63476.1 LOAD: AVG 0.328157 MAX 0.345873 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63476.1 LDB: =============== DONE WITH MIGRATION ================ 63476.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45531000 36.6479 67.2561 239.394 67.2561 240.02 244.596 239.394 244.596 546.241 GPRESSURE: 45531000 154.032 45.7825 276.845 -77.468 230.122 183.729 183.32 -40.4207 477.917 PRESSAVG: 45531000 26.6365 -10.2884 6.8414 -10.2884 -18.3103 24.5542 6.8414 24.5542 -37.0759 GPRESSAVG: 45531000 29.0658 -9.35067 6.6111 -11.0688 -20.1166 26.2765 7.6597 26.0413 -35.1613 TIMING: 45531000 CPU: 63477.9, 0.00924253/step Wall: 63477.9, 0.00924253/step, 11.4736 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45531000 1853.9196 10469.4612 6907.0768 81.5280 -81344.8161 602.5800 0.0000 0.0000 24524.4670 -36905.7834 311.6601 -61430.2504 -36728.1118 310.4502 274.3029 287.3568 351126.9589 -9.5832 -8.7374 PRESSURE: 45531500 -290.419 134.355 -168.369 134.355 410.511 -127.244 -168.369 -127.244 226.229 GPRESSURE: 45531500 -207.513 3.65005 -217.042 254.452 437.218 -114.477 -185.417 -219.681 161.073 PRESSAVG: 45531500 -47.3462 -32.5142 -1.66537 -32.5142 10.994 -23.3189 -1.66537 -23.3189 8.88498 GPRESSAVG: 45531500 -45.6325 -31.5025 -2.36155 -32.9385 10.8004 -25.4621 -2.04112 -23.6669 7.16075 TIMING: 45531500 CPU: 63482.5, 0.00923985/step Wall: 63482.5, 0.00923985/step, 11.469 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45531500 1888.2895 10607.5229 6853.6050 80.4039 -81305.2596 538.3970 0.0000 0.0000 24329.9754 -37007.0657 309.1885 -61337.0412 -36828.0945 310.6715 115.4404 130.2594 350397.6216 -9.1558 -9.2238 PRESSURE: 45532000 923.194 -364.354 2.49375 -364.354 90.3141 10.0438 2.49375 10.0438 -446.482 GPRESSURE: 45532000 975.298 -394.46 -80.2866 -293.505 112.748 -68.5907 32.521 181.597 -471.612 PRESSAVG: 45532000 -6.01734 -63.9808 22.2414 -63.9808 -9.24637 30.6647 22.2414 30.6647 -24.8454 GPRESSAVG: 45532000 -6.40031 -63.8602 20.5775 -63.3607 -10.1833 31.9806 18.0272 27.7333 -25.9199 TIMING: 45532000 CPU: 63487.2, 0.00925203/step Wall: 63487.2, 0.00925203/step, 11.4828 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45532000 1928.3907 10456.7190 6870.7825 85.6863 -81442.5288 526.7933 0.0000 0.0000 24349.4169 -37224.7401 309.4356 -61574.1570 -37048.8341 309.8601 189.0088 205.4783 349736.5420 -13.3697 -14.1679 LDB: ============= START OF LOAD BALANCING ============== 63490.6 LDB: ============== END OF LOAD BALANCING =============== 63490.6 LDB: =============== DONE WITH MIGRATION ================ 63490.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63490.9 LDB: Largest compute 238 load 0.042134 is 12.7% of average load 0.330539 LDB: Average compute 0.011280 is 3.4% of average load 0.330539 LDB: TIME 63490.9 LOAD: AVG 0.330539 MAX 0.354247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63490.9 LOAD: AVG 0.330539 MAX 0.354247 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63490.9 LOAD: AVG 0.330539 MAX 0.348494 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63490.9 LDB: =============== DONE WITH MIGRATION ================ 63490.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45532500 104.398 106.884 -149.423 106.884 -488.683 -149.508 -149.423 -149.508 -499.582 GPRESSURE: 45532500 83.2882 168.25 -160.732 100.058 -361.051 -141.282 -263.001 -114.792 -563.563 PRESSAVG: 45532500 -4.46349 -43.4005 -25.2236 -43.4005 34.6277 -9.70317 -25.2236 -9.70317 -14.2325 GPRESSAVG: 45532500 -4.09146 -45.4023 -25.5665 -43.371 34.7978 -11.5536 -21.6927 -9.56884 -15.0755 TIMING: 45532500 CPU: 63491.8, 0.00928998/step Wall: 63491.8, 0.00928998/step, 11.5286 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45532500 1962.0180 10506.2717 6923.5947 81.6683 -81464.0564 621.9976 0.0000 0.0000 24716.5592 -36651.9470 314.1013 -61368.5061 -36470.8843 310.9852 -294.6222 -280.4420 349062.5914 5.3106 5.2103 PRESSURE: 45533000 -314.55 132.292 -178.741 132.292 128.539 -51.8801 -178.741 -51.8801 99.8714 GPRESSURE: 45533000 -164.927 166.616 -312.803 95.2493 74.6619 5.87288 -201.856 13.8903 25.316 PRESSAVG: 45533000 44.7828 -20.2044 -80.3847 -20.2044 -21.4629 12.2469 -80.3847 12.2469 -11.798 GPRESSAVG: 45533000 45.0281 -19.7509 -79.0295 -18.5729 -22.0948 13.9531 -81.796 12.3412 -9.70254 TIMING: 45533000 CPU: 63496.4, 0.00922134/step Wall: 63496.4, 0.00922134/step, 11.4421 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45533000 1946.1751 10377.0803 6907.2937 83.1325 -81332.5038 433.7658 0.0000 0.0000 24501.1176 -37083.9389 311.3634 -61585.0565 -36902.9884 311.4870 -28.7130 -21.6499 348279.4937 3.8406 4.4102 PRESSURE: 45533500 8.5917 234.594 -56.9585 234.594 -44.5002 -142.12 -56.9585 -142.12 716.103 GPRESSURE: 45533500 142.632 191.895 -91.5607 246.33 -29.5527 -47.0051 51.0822 -198.76 666.702 PRESSAVG: 45533500 -7.08472 -54.7742 -14.1779 -54.7742 15.2054 -0.313114 -14.1779 -0.313114 0.616091 GPRESSAVG: 45533500 -8.3359 -52.641 -13.7917 -54.6658 15.2149 0.275949 -15.4696 0.0131445 0.779908 TIMING: 45533500 CPU: 63501, 0.00925758/step Wall: 63501, 0.00925758/step, 11.4858 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45533500 1886.5207 10423.6445 6817.3135 96.2516 -81469.3920 494.0817 0.0000 0.0000 24472.5465 -37279.0334 311.0003 -61751.5799 -37108.0885 310.6733 226.7314 259.9270 348419.4183 2.9122 2.5530 LDB: ============= START OF LOAD BALANCING ============== 63505.4 LDB: ============== END OF LOAD BALANCING =============== 63505.4 LDB: =============== DONE WITH MIGRATION ================ 63505.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63505.7 LDB: Largest compute 3083 load 0.043106 is 13.1% of average load 0.328634 LDB: Average compute 0.011233 is 3.4% of average load 0.328634 LDB: TIME 63505.7 LOAD: AVG 0.328634 MAX 0.360811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63505.7 LOAD: AVG 0.328634 MAX 0.360811 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63505.7 LOAD: AVG 0.328634 MAX 0.346498 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63505.7 LDB: =============== DONE WITH MIGRATION ================ 63505.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45534000 -375.968 -42.0123 268.221 -42.0123 36.7162 93.549 268.221 93.549 191.333 GPRESSURE: 45534000 -141.865 -58.1856 52.1365 -93.9197 -44.075 -19.025 352.772 19.9162 76.2389 PRESSAVG: 45534000 -33.172 -48.9433 -59.8818 -48.9433 4.05241 15.9964 -59.8818 15.9964 -34.9618 GPRESSAVG: 45534000 -31.2985 -47.6392 -59.0896 -50.2649 6.18437 17.804 -60.006 15.3081 -37.1875 TIMING: 45534000 CPU: 63505.7, 0.00929411/step Wall: 63505.7, 0.00929411/step, 11.5299 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45534000 1859.9172 10349.4870 6867.5210 91.2325 -81241.9583 357.9985 0.0000 0.0000 24347.3127 -37368.4894 309.4088 -61715.8021 -37182.2525 309.2576 -49.3061 -36.5669 350481.9490 -21.3605 -20.7672 PRESSURE: 45534500 -96.1937 -383.095 -428.859 -383.095 -347.614 57.4859 -428.859 57.4859 -166.944 GPRESSURE: 45534500 -88.0999 -247.602 -478.137 -405.269 -324.864 16.5131 -449.021 227.365 -101.844 PRESSAVG: 45534500 20.4122 -10.7389 14.5294 -10.7389 14.5095 43.3836 14.5294 43.3836 12.1351 GPRESSAVG: 45534500 18.7941 -10.4111 13.6273 -7.33025 14.3287 43.1272 15.2009 44.3348 13.1697 TIMING: 45534500 CPU: 63510.4, 0.00931191/step Wall: 63510.4, 0.00931191/step, 11.5506 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45534500 1886.8623 10435.1707 6886.1348 77.7990 -81452.1444 567.8948 0.0000 0.0000 24424.7914 -37173.4914 310.3934 -61598.2827 -36994.3601 309.4672 -203.5841 -171.6025 349115.4737 15.6856 15.4308 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 116.303 347.144 26.807 347.144 323.725 202.797 26.807 202.797 -168.897 GPRESSURE: 45535000 51.9006 300.505 93.5035 263.492 280.55 123.498 44.5144 17.1613 -45.5702 PRESSAVG: 45535000 72.7679 -32.2537 -19.3756 -32.2537 -73.7909 56.6395 -19.3756 56.6395 8.66958 GPRESSAVG: 45535000 71.6851 -34.4943 -19.9559 -32.536 -73.4449 55.1466 -19.3701 54.1456 9.12588 TIMING: 45535000 CPU: 63515, 0.00936745/step Wall: 63515, 0.00936745/step, 11.6182 hours remaining, 3914.324219 MB of memory 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 1849.3011 10511.0474 6865.5929 92.0815 -81140.7362 547.1636 0.0000 0.0000 24576.9050 -36698.6447 312.3265 -61275.5498 -36505.5615 310.9980 90.3769 95.6267 351045.2811 2.5489 2.4554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45535000 LDB: ============= START OF LOAD BALANCING ============== 63520.3 LDB: ============== END OF LOAD BALANCING =============== 63520.3 LDB: =============== DONE WITH MIGRATION ================ 63520.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63520.7 LDB: Largest compute 3083 load 0.043796 is 13.3% of average load 0.330241 LDB: Average compute 0.011270 is 3.4% of average load 0.330241 LDB: TIME 63520.7 LOAD: AVG 0.330241 MAX 0.361901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63520.7 LOAD: AVG 0.330241 MAX 0.361901 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63520.7 LOAD: AVG 0.330241 MAX 0.348193 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63520.7 LDB: =============== DONE WITH MIGRATION ================ 63520.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45535500 174.44 -228.802 -20.2751 -228.802 -258.029 163.019 -20.2751 163.019 -431.549 GPRESSURE: 45535500 199.887 -204.648 -22.0434 -326.822 -341.469 229.245 -66.0426 88.5169 -293.308 PRESSAVG: 45535500 10.7471 -3.43289 18.9512 -3.43289 -7.49973 29.7881 18.9512 29.7881 17.257 GPRESSAVG: 45535500 10.9517 -2.2048 17.382 -2.32628 -7.06036 30.4942 16.4707 30.0425 19.5077 TIMING: 45535500 CPU: 63519.7, 0.00929802/step Wall: 63519.7, 0.00929802/step, 11.5308 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45535500 1907.9107 10487.9960 6866.7141 96.2189 -81683.2472 745.4141 0.0000 0.0000 24381.4592 -37197.5342 309.8428 -61578.9934 -37017.5126 310.4412 -171.7129 -144.9630 350094.6836 6.8348 7.7997 PRESSURE: 45536000 -290.293 88.9168 -271.079 88.9168 -775.253 -158.561 -271.079 -158.561 45.8227 GPRESSURE: 45536000 -156.679 17.8833 -219.177 84.9843 -780.009 -290.298 -86.3347 -226.873 -37.2784 PRESSAVG: 45536000 27.2167 30.3003 52.423 30.3003 -20.4871 -4.95414 52.423 -4.95414 32.6903 GPRESSAVG: 45536000 28.2519 32.6991 53.3224 27.6285 -19.8902 -6.49155 54.3751 -5.79775 33.9554 TIMING: 45536000 CPU: 63524.3, 0.00925263/step Wall: 63524.3, 0.00925263/step, 11.4733 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45536000 1915.3330 10430.6408 6875.8622 84.2923 -81272.2927 519.7200 0.0000 0.0000 24346.8060 -37099.6384 309.4024 -61446.4444 -36915.3958 308.8494 -339.9078 -324.6553 351650.5278 13.1400 14.1057 PRESSURE: 45536500 114.269 -3.86717 164.887 -3.86717 -622.803 66.0585 164.887 66.0585 -563.457 GPRESSURE: 45536500 126.971 22.7521 19.9412 -61.0311 -530.982 112.699 177.668 67.6714 -594.755 PRESSAVG: 45536500 10.6558 -53.9091 21.3879 -53.9091 -28.4432 28.949 21.3879 28.949 -26.988 GPRESSAVG: 45536500 9.78094 -53.1457 21.7188 -53.0554 -29.0539 28.9862 20.1966 30.595 -26.4398 TIMING: 45536500 CPU: 63528.9, 0.00924521/step Wall: 63528.9, 0.00924521/step, 11.4628 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45536500 1872.1301 10338.1439 6869.9561 94.4478 -81264.0194 440.4492 0.0000 0.0000 24362.3915 -37286.5008 309.6004 -61648.8923 -37115.8258 310.3334 -357.3306 -332.9219 351510.5826 -14.9251 -15.2376 LDB: ============= START OF LOAD BALANCING ============== 63535.1 LDB: ============== END OF LOAD BALANCING =============== 63535.1 LDB: =============== DONE WITH MIGRATION ================ 63535.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63535.4 LDB: Largest compute 480 load 0.041138 is 12.5% of average load 0.328587 LDB: Average compute 0.011175 is 3.4% of average load 0.328587 LDB: TIME 63535.4 LOAD: AVG 0.328587 MAX 0.355631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63535.4 LOAD: AVG 0.328587 MAX 0.355631 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63535.4 LOAD: AVG 0.328587 MAX 0.346149 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63535.4 LDB: =============== DONE WITH MIGRATION ================ 63535.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45537000 -483.868 252.126 -189.445 252.126 -266.982 -108.767 -189.445 -108.767 -309.44 GPRESSURE: 45537000 -407.711 107.55 -201.917 297.485 -342.201 -82.0822 -332.37 -235.195 -328.802 PRESSAVG: 45537000 28.3219 26.3174 43.2755 26.3174 -31.6113 -36.5764 43.2755 -36.5764 -20.2795 GPRESSAVG: 45537000 28.4875 26.3704 43.0559 25.4138 -31.2459 -33.9978 43.3934 -36.1403 -21.6156 TIMING: 45537000 CPU: 63533.5, 0.00922948/step Wall: 63533.5, 0.00922948/step, 11.442 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45537000 1946.3262 10505.1850 6787.8288 96.3816 -81372.5440 498.7583 0.0000 0.0000 24383.4049 -37154.6592 309.8675 -61538.0641 -36974.5635 309.7832 -353.4301 -359.5717 350585.4192 -7.8563 -8.1247 PRESSURE: 45537500 -135.367 -256.961 45.1041 -256.961 75.849 127.572 45.1041 127.572 -61.2697 GPRESSURE: 45537500 -217.53 -418.829 169.093 -83.1951 221.01 51.0008 59.4252 13.4655 -19.5475 PRESSAVG: 45537500 47.2127 -46.0122 -52.5631 -46.0122 -46.4689 -29.2442 -52.5631 -29.2442 -49.437 GPRESSAVG: 45537500 47.6161 -47.1395 -53.5338 -46.1893 -46.4183 -31.3671 -52.351 -30.4058 -49.7427 TIMING: 45537500 CPU: 63538.2, 0.00930316/step Wall: 63538.2, 0.00930316/step, 11.532 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45537500 1826.6506 10505.8447 6855.1377 87.9878 -81341.5084 563.2517 0.0000 0.0000 24450.6077 -37052.0282 310.7215 -61502.6359 -36871.4913 310.9421 -40.2626 -5.3559 351358.9894 -16.2311 -16.1816 PRESSURE: 45538000 -75.1942 -257.003 -80.7248 -257.003 -142.628 -354.15 -80.7248 -354.15 -168.492 GPRESSURE: 45538000 -153.421 -348.642 -30.1187 -127.494 -38.5003 -318.89 -213.642 -114.653 -162.781 PRESSAVG: 45538000 -30.5994 42.2351 0.382684 42.2351 32.8734 -24.7902 0.382684 -24.7902 -11.4102 GPRESSAVG: 45538000 -30.1483 43.748 -1.61992 42.8587 32.1017 -25.2896 -0.986478 -24.6937 -10.7586 TIMING: 45538000 CPU: 63542.8, 0.00926339/step Wall: 63542.8, 0.00926339/step, 11.4815 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45538000 1889.4096 10409.3997 6905.8532 108.5824 -81713.6086 802.0173 0.0000 0.0000 24481.7802 -37116.5662 311.1176 -61598.3465 -36937.8116 310.3811 -128.7716 -118.2341 349712.3697 -3.0454 -2.9351 PRESSURE: 45538500 -89.3813 181.91 -246.828 181.91 196.845 -209.896 -246.828 -209.896 -1.80466 GPRESSURE: 45538500 -122.112 128.119 -277.569 154.683 341.935 -238.078 -194.652 -215.934 -83.1314 PRESSAVG: 45538500 -19.3449 -15.8359 13.8203 -15.8359 36.6895 27.9944 13.8203 27.9944 -15.3606 GPRESSAVG: 45538500 -18.2996 -16.6642 13.7165 -16.7068 38.1607 28.6894 16.1877 30.0457 -15.9691 TIMING: 45538500 CPU: 63547.4, 0.00923518/step Wall: 63547.4, 0.00923518/step, 11.4452 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45538500 1935.8212 10388.2145 6902.3459 90.6140 -81353.6970 658.3046 0.0000 0.0000 24269.1569 -37109.2399 308.4156 -61378.3968 -36933.4797 310.4202 35.2195 45.5640 350023.1589 0.6613 1.2973 LDB: ============= START OF LOAD BALANCING ============== 63549.9 LDB: ============== END OF LOAD BALANCING =============== 63549.9 LDB: =============== DONE WITH MIGRATION ================ 63549.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63550.3 LDB: Largest compute 3083 load 0.042523 is 13.0% of average load 0.327388 LDB: Average compute 0.011199 is 3.4% of average load 0.327388 LDB: TIME 63550.3 LOAD: AVG 0.327388 MAX 0.36033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63550.3 LOAD: AVG 0.327388 MAX 0.36033 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63550.3 LOAD: AVG 0.327388 MAX 0.344112 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63550.3 LDB: =============== DONE WITH MIGRATION ================ 63550.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45539000 -217.955 300.256 -372.851 300.256 165.798 -115.466 -372.851 -115.466 321.725 GPRESSURE: 45539000 -315.604 217.078 -298.376 136.904 199.626 -0.858895 -345.293 -191.405 392.291 PRESSAVG: 45539000 -47.3755 14.3329 27.1681 14.3329 46.3835 27.1808 27.1681 27.1808 -9.19236 GPRESSAVG: 45539000 -46.8724 13.1262 26.5498 15.3439 46.9439 25.9156 26.8901 26.7198 -10.2978 TIMING: 45539000 CPU: 63552, 0.009198/step Wall: 63552, 0.009198/step, 11.3979 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45539000 1909.7815 10376.2762 6882.9417 100.3593 -81467.2153 691.0315 0.0000 0.0000 24223.6676 -37283.1575 307.8375 -61506.8251 -37106.7805 310.2058 89.8559 92.1047 350528.4595 -3.3948 -3.4088 PRESSURE: 45539500 -74.8511 -67.8181 418.724 -67.8181 -196.79 192.704 418.724 192.704 -458.834 GPRESSURE: 45539500 29.5034 46.9972 511.389 127.112 -210.566 156.361 505.388 108.979 -527.436 PRESSAVG: 45539500 -58.9331 15.1455 26.0077 15.1455 31.4172 41.4578 26.0077 41.4578 -14.826 GPRESSAVG: 45539500 -57.4933 14.3665 27.729 11.317 29.8133 39.5264 24.055 40.5336 -14.6785 TIMING: 45539500 CPU: 63556.7, 0.0092553/step Wall: 63556.7, 0.0092553/step, 11.4676 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45539500 1816.1856 10560.4882 6848.9520 86.5433 -81299.0982 527.4847 0.0000 0.0000 24455.6537 -37003.7907 310.7856 -61459.4444 -36835.1149 309.8637 -243.4919 -236.1661 352216.3616 -14.1140 -14.1195 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 -501.461 65.5996 -288.068 65.5996 -258.519 -180.472 -288.068 -180.472 12.7255 GPRESSURE: 45540000 -486.838 -48.9098 -229.848 23.4769 -132.688 -193.597 -322.172 -230.228 -17.5627 PRESSAVG: 45540000 45.7934 12.7629 18.5612 12.7629 1.49365 -11.1297 18.5612 -11.1297 36.8568 GPRESSAVG: 45540000 42.5097 11.9453 17.9156 13.7977 3.44752 -11.9688 19.4014 -11.6235 36.6042 TIMING: 45540000 CPU: 63561.3, 0.00923481/step Wall: 63561.3, 0.00923481/step, 11.4409 hours remaining, 3914.324219 MB of memory 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 1891.8455 10364.4960 6837.9810 107.6160 -81025.7551 350.6006 0.0000 0.0000 24425.0223 -37048.1937 310.3964 -61473.2160 -36871.1014 309.9275 -249.0847 -212.3629 352313.9933 28.0479 27.5205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45540000 LDB: ============= START OF LOAD BALANCING ============== 63564.7 LDB: ============== END OF LOAD BALANCING =============== 63564.7 LDB: =============== DONE WITH MIGRATION ================ 63564.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63565.1 LDB: Largest compute 3084 load 0.042135 is 12.8% of average load 0.328834 LDB: Average compute 0.011216 is 3.4% of average load 0.328834 LDB: TIME 63565.1 LOAD: AVG 0.328834 MAX 0.364799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63565.1 LOAD: AVG 0.328834 MAX 0.364799 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63565.1 LOAD: AVG 0.328834 MAX 0.346654 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63565.1 LDB: =============== DONE WITH MIGRATION ================ 63565.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45540500 211.049 -7.28767 64.0328 -7.28767 -41.5839 370.021 64.0328 370.021 -228.224 GPRESSURE: 45540500 71.4994 -27.5543 49.7901 -55.7518 99.3897 435.107 -48.7859 203.158 -122.551 PRESSAVG: 45540500 17.0462 -4.87993 24.09 -4.87993 -8.32892 14.5872 24.09 14.5872 -22.9462 GPRESSAVG: 45540500 16.3923 -3.67709 25.0276 -4.33852 -10.1133 14.5045 21.2955 15.4793 -22.3235 TIMING: 45540500 CPU: 63565.9, 0.00930741/step Wall: 63565.9, 0.00930741/step, 11.5296 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45540500 1884.6734 10419.5846 6872.4999 94.0667 -81576.1736 641.3951 0.0000 0.0000 24482.3011 -37181.6529 311.1243 -61663.9540 -37001.1559 310.6914 -19.5865 16.1126 350700.5456 -4.7430 -5.3481 PRESSURE: 45541000 -334.939 157.045 58.8169 157.045 -180.528 -68.2182 58.8169 -68.2182 -651.428 GPRESSURE: 45541000 -310.564 35.7445 39.3207 355.316 -282.431 -80.4499 223.289 73.7318 -494.402 PRESSAVG: 45541000 22.8348 -8.07991 -11.5496 -8.07991 -18.9701 26.9461 -11.5496 26.9461 9.48038 GPRESSAVG: 45541000 21.7442 -6.50906 -12.1327 -8.71663 -17.8073 28.0448 -10.8552 27.3423 9.4657 TIMING: 45541000 CPU: 63570.6, 0.00926693/step Wall: 63570.6, 0.00926693/step, 11.4781 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45541000 1925.0677 10544.9981 6881.4428 91.6734 -81162.5429 435.1790 0.0000 0.0000 24243.3432 -37040.8386 308.0876 -61284.1818 -36870.3811 310.0481 -388.9651 -362.4658 350933.5573 4.4484 4.4675 PRESSURE: 45541500 -275.662 -93.6246 32.7453 -93.6246 -146.957 279.763 32.7453 279.763 -293.032 GPRESSURE: 45541500 -200.703 -135.281 -1.58104 -77.5591 -140.227 238.498 -43.5935 106.959 -326.928 PRESSAVG: 45541500 3.17003 18.5653 -14.7941 18.5653 25.079 23.9982 -14.7941 23.9982 -0.37944 GPRESSAVG: 45541500 5.03185 17.1926 -13.7648 18.0586 25.9664 25.0653 -14.4829 21.5586 -0.654715 TIMING: 45541500 CPU: 63575.2, 0.00927919/step Wall: 63575.2, 0.00927919/step, 11.492 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45541500 1903.0236 10385.8737 6867.3192 89.7111 -81534.3231 677.8775 0.0000 0.0000 24604.2016 -37006.3165 312.6734 -61610.5180 -36830.2599 311.2359 -238.5505 -222.6190 351697.0480 9.2899 10.1145 LDB: ============= START OF LOAD BALANCING ============== 63579.5 LDB: ============== END OF LOAD BALANCING =============== 63579.5 LDB: =============== DONE WITH MIGRATION ================ 63579.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63579.9 LDB: Largest compute 3083 load 0.044416 is 13.6% of average load 0.326552 LDB: Average compute 0.011186 is 3.4% of average load 0.326552 LDB: TIME 63579.9 LOAD: AVG 0.326552 MAX 0.350555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63579.9 LOAD: AVG 0.326552 MAX 0.350555 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63579.9 LOAD: AVG 0.326552 MAX 0.342968 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63579.9 LDB: =============== DONE WITH MIGRATION ================ 63579.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45542000 153.353 63.4524 -156.55 63.4524 33.5732 2.20223 -156.55 2.20223 -30.2377 GPRESSURE: 45542000 71.8224 76.7223 -113.341 243.281 201.637 72.6708 -42.8424 20.6044 -73.3163 PRESSAVG: 45542000 -10.8854 -4.99386 -78.3109 -4.99386 -33.7161 1.25989 -78.3109 1.25989 4.69965 GPRESSAVG: 45542000 -11.8373 -6.429 -79.8093 -6.4508 -32.2747 2.49087 -78.4603 -0.734027 6.34063 TIMING: 45542000 CPU: 63579.8, 0.00923411/step Wall: 63579.8, 0.00923411/step, 11.4349 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45542000 1866.4449 10449.0448 6905.2944 88.0369 -81478.9286 729.2127 0.0000 0.0000 24473.4818 -36967.4130 311.0122 -61440.8948 -36785.3208 311.3042 52.2296 66.7144 351277.7832 -13.3006 -12.5905 PRESSURE: 45542500 173.891 114.127 6.26911 114.127 -164.463 72.7966 6.26911 72.7966 -160.642 GPRESSURE: 45542500 133.042 70.459 87.6541 131.733 -170.029 -2.30536 -70.3905 35.3121 -101.908 PRESSAVG: 45542500 36.1963 2.44349 24.9584 2.44349 2.99665 49.233 24.9584 49.233 0.370821 GPRESSAVG: 45542500 37.2649 2.49018 23.8053 1.46902 2.36826 47.5989 23.8746 48.6461 2.23565 TIMING: 45542500 CPU: 63584.5, 0.00922526/step Wall: 63584.5, 0.00922526/step, 11.4227 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45542500 1889.9810 10451.6339 6848.8410 86.0435 -81237.6340 543.3920 0.0000 0.0000 24605.0242 -36812.7184 312.6838 -61417.7427 -36634.4663 311.8296 -50.4045 -46.2984 350545.6594 13.1879 13.9563 PRESSURE: 45543000 -4.1152 -113.585 46.4932 -113.585 -298.042 -393.319 46.4932 -393.319 -404.786 GPRESSURE: 45543000 44.3381 -83.5859 69.6879 -102.81 -242.146 -343.909 -178.347 -383.979 -418.694 PRESSAVG: 45543000 42.3529 13.7761 -9.68125 13.7761 0.910341 27.1744 -9.68125 27.1744 22.6737 GPRESSAVG: 45543000 42.1909 13.9846 -9.37581 12.83 2.10748 26.4541 -7.96776 29.1382 24.0546 TIMING: 45543000 CPU: 63589.1, 0.00922092/step Wall: 63589.1, 0.00922092/step, 11.416 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45543000 1881.4894 10454.4348 6899.6989 89.0851 -81763.2919 666.7641 0.0000 0.0000 24536.2736 -37235.5461 311.8102 -61771.8196 -37062.8322 310.9369 -235.6476 -205.5008 350032.0340 21.9790 22.7843 LDB: ============= START OF LOAD BALANCING ============== 63594.3 LDB: ============== END OF LOAD BALANCING =============== 63594.3 LDB: =============== DONE WITH MIGRATION ================ 63594.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63594.7 LDB: Largest compute 3083 load 0.045224 is 13.7% of average load 0.329501 LDB: Average compute 0.011245 is 3.4% of average load 0.329501 LDB: TIME 63594.7 LOAD: AVG 0.329501 MAX 0.352359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63594.7 LOAD: AVG 0.329501 MAX 0.352359 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63594.7 LOAD: AVG 0.329501 MAX 0.347252 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63594.7 LDB: =============== DONE WITH MIGRATION ================ 63594.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45543500 299.473 376.217 84.9167 376.217 163.324 246.226 84.9167 246.226 358.071 GPRESSURE: 45543500 501.627 200.203 278.923 519.272 50.6151 281.011 -1.13676 133.088 327.874 PRESSAVG: 45543500 -20.082 44.7253 -12.3347 44.7253 47.2678 -7.0054 -12.3347 -7.0054 -14.9965 GPRESSAVG: 45543500 -18.3462 44.0992 -12.4098 47.5246 45.8264 -5.40778 -14.3602 -8.98041 -14.2368 TIMING: 45543500 CPU: 63593.7, 0.00928153/step Wall: 63593.7, 0.00928153/step, 11.4898 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45543500 1853.5615 10419.4905 6867.9378 84.3392 -81698.2207 861.7306 0.0000 0.0000 24190.6305 -37420.5306 307.4177 -61611.1611 -37248.9673 308.2433 273.6228 293.3721 349172.6094 4.0631 4.4145 PRESSURE: 45544000 -157.504 -54.1829 -200.04 -54.1829 178.86 423.056 -200.04 423.056 202.53 GPRESSURE: 45544000 -21.0063 -14.9906 -316.468 -55.949 142.718 417.187 -225.271 253.501 160.062 PRESSAVG: 45544000 -29.4745 -0.238867 23.669 -0.238867 20.5 -22.0546 23.669 -22.0546 22.0864 GPRESSAVG: 45544000 -30.3425 0.631807 22.2222 0.50315 21.0113 -23.213 24.4473 -21.9536 21.9697 TIMING: 45544000 CPU: 63598.3, 0.00921811/step Wall: 63598.3, 0.00921811/step, 11.41 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45544000 1911.0691 10370.3435 6799.4853 87.6109 -81714.1062 669.4957 0.0000 0.0000 24503.1482 -37372.9536 311.3892 -61876.1018 -37191.4650 308.0237 74.6284 93.9245 349249.2658 4.3706 4.2128 PRESSURE: 45544500 -600.688 -27.1707 -86.7008 -27.1707 -340.911 -150.903 -86.7008 -150.903 -63.9962 GPRESSURE: 45544500 -454.49 104.35 -149.064 -106.635 -292.17 -209.027 12.2288 -25.8272 -181.321 PRESSAVG: 45544500 53.6002 7.63407 -37.1439 7.63407 -31.9373 34.8444 -37.1439 34.8444 16.0571 GPRESSAVG: 45544500 54.7934 8.66499 -36.001 7.99715 -29.9554 30.4701 -38.982 35.7161 16.587 TIMING: 45544500 CPU: 63602.9, 0.00924703/step Wall: 63602.9, 0.00924703/step, 11.4445 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45544500 1911.2597 10400.7640 6844.6472 85.2496 -81190.1067 530.2662 0.0000 0.0000 24201.5210 -37216.3990 307.5561 -61417.9200 -37038.9523 309.3646 -335.1985 -309.3271 351159.0521 12.5733 13.8083 LDB: ============= START OF LOAD BALANCING ============== 63609 LDB: ============== END OF LOAD BALANCING =============== 63609 LDB: =============== DONE WITH MIGRATION ================ 63609.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63609.4 LDB: Largest compute 216 load 0.042347 is 12.9% of average load 0.327215 LDB: Average compute 0.011209 is 3.4% of average load 0.327215 LDB: TIME 63609.4 LOAD: AVG 0.327215 MAX 0.349083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63609.4 LOAD: AVG 0.327215 MAX 0.349083 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63609.4 LOAD: AVG 0.327215 MAX 0.344945 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63609.4 LDB: =============== DONE WITH MIGRATION ================ 63609.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45545000 WRITING COORDINATES TO RESTART FILE AT STEP 45545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45545000 34.6417 -148.289 -156.307 -148.289 461.251 317.036 -156.307 317.036 24.5922 GPRESSURE: 45545000 142.751 -340.957 7.85441 -98.6849 393.238 381.117 -138.679 245.124 45.8649 PRESSAVG: 45545000 -24.7973 -5.93607 49.0285 -5.93607 -9.00913 -5.64452 49.0285 -5.64452 10.0557 GPRESSAVG: 45545000 -25.2773 -7.99927 46.9547 -5.34735 -10.1927 -6.65633 50.9064 -7.95901 10.7867 TIMING: 45545000 CPU: 63607.5, 0.00919603/step Wall: 63607.5, 0.00919603/step, 11.3801 hours remaining, 3914.324219 MB of memory 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 1879.4420 10324.6064 6875.1108 83.4731 -81220.0857 627.4263 0.0000 0.0000 24256.4213 -37173.6060 308.2538 -61430.0273 -36989.1480 308.9286 173.4951 193.9515 351053.0376 -7.9169 -8.2278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45545000 PRESSURE: 45545500 144.168 106.236 -125.897 106.236 389.147 69.4397 -125.897 69.4397 -202.284 GPRESSURE: 45545500 249.646 176.193 -80.8245 133.85 287.753 162.076 -282.592 -23.6884 -112.001 PRESSAVG: 45545500 -26.1507 -14.4082 24.8054 -14.4082 31.9324 9.6806 24.8054 9.6806 25.8743 GPRESSAVG: 45545500 -24.2489 -12.2159 25.8497 -13.5146 33.2439 12.189 23.3905 12.6017 25.0367 TIMING: 45545500 CPU: 63612.1, 0.00923343/step Wall: 63612.1, 0.00923344/step, 11.4251 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45545500 1870.5442 10312.9133 6862.6261 83.3889 -81214.7233 418.9727 0.0000 0.0000 24286.0468 -37380.2313 308.6302 -61666.2780 -37198.1067 308.3631 110.3436 141.7995 347866.7812 10.5520 11.3439 PRESSURE: 45546000 26.7252 -233.998 57.6247 -233.998 96.031 -170.395 57.6247 -170.395 23.2908 GPRESSURE: 45546000 151.764 -184.036 -16.2681 -161.582 1.54859 -86.6262 210.67 -192.528 16.0635 PRESSAVG: 45546000 -30.0732 -28.9043 -12.2437 -28.9043 -19.1786 67.3541 -12.2437 67.3541 44.1164 GPRESSAVG: 45546000 -27.5179 -30.5063 -11.9382 -29.942 -18.8962 68.7994 -13.3407 64.8626 43.9734 TIMING: 45546000 CPU: 63616.8, 0.00921706/step Wall: 63616.8, 0.00921706/step, 11.4036 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45546000 1880.0137 10376.7329 6864.5287 104.1120 -81349.5546 730.2521 0.0000 0.0000 24219.3614 -37174.5539 307.7828 -61393.9152 -37002.5257 308.7427 48.6824 56.4586 351830.8888 -1.7118 -0.8136 PRESSURE: 45546500 27.7664 61.3916 -21.7448 61.3916 91.2403 48.3575 -21.7448 48.3575 55.7587 GPRESSURE: 45546500 106.338 130.749 79.933 75.7121 49.573 145.255 28.649 -30.7878 93.9697 PRESSAVG: 45546500 26.9861 -9.88491 49.8414 -9.88491 -15.7387 50.5342 49.8414 50.5342 17.0247 GPRESSAVG: 45546500 26.6218 -6.5362 49.8085 -9.92624 -14.7491 49.4019 48.5552 48.5015 16.4077 TIMING: 45546500 CPU: 63621.4, 0.00918955/step Wall: 63621.4, 0.00918955/step, 11.3682 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45546500 1899.3196 10486.5413 6913.3416 96.6031 -81193.4106 458.1741 0.0000 0.0000 24232.5107 -37106.9201 307.9499 -61339.4309 -36933.6149 309.8454 58.2551 83.2934 350671.9769 9.4241 9.4268 LDB: ============= START OF LOAD BALANCING ============== 63623.8 LDB: ============== END OF LOAD BALANCING =============== 63623.8 LDB: =============== DONE WITH MIGRATION ================ 63623.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63624.2 LDB: Largest compute 3083 load 0.043868 is 13.3% of average load 0.329023 LDB: Average compute 0.011207 is 3.4% of average load 0.329023 LDB: TIME 63624.2 LOAD: AVG 0.329023 MAX 0.35374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63624.2 LOAD: AVG 0.329023 MAX 0.35374 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63624.2 LOAD: AVG 0.329023 MAX 0.346136 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63624.2 LDB: =============== DONE WITH MIGRATION ================ 63624.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45547000 -827.064 95.2214 -327.358 95.2214 -346.336 7.0864 -327.358 7.0864 -21.6407 GPRESSURE: 45547000 -770.121 195.461 -275.157 148.675 -318.833 -63.6445 -229.585 -112.891 -48.9367 PRESSAVG: 45547000 64.9447 -85.0975 -16.6325 -85.0975 -18.1925 100.175 -16.6325 100.175 3.85472 GPRESSAVG: 45547000 65.7558 -85.4884 -17.2555 -82.966 -16.9565 97.8072 -18.4867 102.271 4.42871 TIMING: 45547000 CPU: 63626, 0.00921823/step Wall: 63626, 0.00921823/step, 11.4024 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45547000 1934.6455 10539.6135 6855.8431 85.9915 -81356.6314 482.7324 0.0000 0.0000 24401.2524 -37056.5529 310.0943 -61457.8054 -36876.1623 310.1559 -398.3468 -379.2969 351209.9897 16.8690 17.7427 PRESSURE: 45547500 -322.449 32.753 -268.563 32.753 232.572 188.699 -268.563 188.699 -102.056 GPRESSURE: 45547500 -212.811 219.894 -151.661 -20.0095 209.565 -178.946 -263.408 261.905 -112.32 PRESSAVG: 45547500 12.4347 38.8312 -31.2482 38.8312 36.9811 4.30102 -31.2482 4.30102 -0.128684 GPRESSAVG: 45547500 11.8039 36.9055 -30.6529 40.3381 37.252 3.13778 -30.9373 6.15662 -0.83711 TIMING: 45547500 CPU: 63630.6, 0.00919841/step Wall: 63630.6, 0.00919841/step, 11.3766 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45547500 1940.8341 10541.0571 6888.5064 83.9774 -81347.2080 544.1525 0.0000 0.0000 24381.1696 -36967.5108 309.8391 -61348.6804 -36787.3556 311.4467 -63.9779 -38.5221 351364.8663 16.4290 16.0729 PRESSURE: 45548000 31.2781 -255.743 163.721 -255.743 -150.341 -243.532 163.721 -243.532 326.408 GPRESSURE: 45548000 56.7996 -466.073 136.951 -180.055 -133.521 -166.105 261.851 -125.455 317.606 PRESSAVG: 45548000 -2.5852 -50.7871 -40.3375 -50.7871 12.1214 67.7407 -40.3375 67.7407 -21.2602 GPRESSAVG: 45548000 -2.90728 -51.8376 -41.2076 -49.7239 12.9486 68.2984 -41.0522 68.6396 -23.2803 TIMING: 45548000 CPU: 63635.2, 0.00922226/step Wall: 63635.2, 0.00922226/step, 11.4049 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45548000 1877.2614 10411.2678 6862.9091 77.4638 -81144.7476 596.9355 0.0000 0.0000 24568.8802 -36750.0299 312.2245 -61318.9101 -36571.0717 310.5356 69.1151 80.2948 350936.6398 -3.9080 -4.4130 LDB: ============= START OF LOAD BALANCING ============== 63638.6 LDB: ============== END OF LOAD BALANCING =============== 63638.6 LDB: =============== DONE WITH MIGRATION ================ 63638.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63638.9 LDB: Largest compute 3083 load 0.045378 is 13.8% of average load 0.329492 LDB: Average compute 0.011258 is 3.4% of average load 0.329492 LDB: TIME 63638.9 LOAD: AVG 0.329492 MAX 0.353364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63638.9 LOAD: AVG 0.329492 MAX 0.353364 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63638.9 LOAD: AVG 0.329492 MAX 0.34724 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63638.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63638.9 PRESSURE: 45548500 363.872 -20.5717 -90.505 -20.5717 491.698 270.743 -90.505 270.743 200.645 GPRESSURE: 45548500 390.655 -18.2943 -107.24 155.836 573.893 235.74 76.5643 106.661 165.779 PRESSAVG: 45548500 8.48222 -54.0445 -7.89372 -54.0445 15.2935 81.7908 -7.89372 81.7908 2.70041 GPRESSAVG: 45548500 7.11307 -55.3009 -7.88893 -53.8874 15.8089 83.5577 -7.15964 81.1667 1.17433 TIMING: 45548500 CPU: 63639.8, 0.00927538/step Wall: 63639.8, 0.00927538/step, 11.4693 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45548500 1928.0216 10407.7662 6863.7778 91.5523 -80969.8896 417.4699 0.0000 0.0000 24762.4173 -36498.8846 314.6840 -61261.3018 -36318.5625 312.4193 352.0720 376.7758 349973.7219 8.8254 8.0321 PRESSURE: 45549000 -79.3532 43.6799 -200.279 43.6799 201.866 -68.0806 -200.279 -68.0806 489.803 GPRESSURE: 45549000 -38.6919 -31.2455 -306.858 138.787 179.189 -38.7837 -223.559 -156.952 543.771 PRESSAVG: 45549000 39.4899 12.8892 17.793 12.8892 -35.5672 -8.54447 17.793 -8.54447 -25.4661 GPRESSAVG: 45549000 38.8254 13.4608 15.6116 13.1856 -37.9375 -8.23813 17.8112 -9.38013 -25.6884 TIMING: 45549000 CPU: 63644.4, 0.00921057/step Wall: 63644.4, 0.00921057/step, 11.3878 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45549000 1881.6894 10531.6801 6842.3101 95.7989 -81017.1376 485.5603 0.0000 0.0000 24761.9404 -36418.1585 314.6780 -61180.0989 -36239.2073 312.7044 204.1052 228.0893 352318.2017 -7.1812 -8.2668 PRESSURE: 45549500 -438.232 149.593 195.135 149.593 -329.33 105.528 195.135 105.528 53.729 GPRESSURE: 45549500 -371.081 112.639 320.686 223.772 -281.94 20.2856 154.934 150.794 -10.3223 PRESSAVG: 45549500 -6.99574 -5.40871 20.8525 -5.40871 24.9496 19.7327 20.8525 19.7327 26.5495 GPRESSAVG: 45549500 -5.87096 -7.43632 23.5243 -6.2721 25.9902 19.696 20.2916 18.531 24.9765 TIMING: 45549500 CPU: 63649, 0.00920449/step Wall: 63649, 0.00920449/step, 11.3791 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45549500 1912.4363 10541.6691 6822.4017 94.9483 -81329.4001 658.7604 0.0000 0.0000 24488.8631 -36810.3212 311.2077 -61299.1843 -36626.5525 312.2495 -237.9443 -221.1145 351800.8242 14.8344 15.0319 LDB: ============= START OF LOAD BALANCING ============== 63653.3 LDB: ============== END OF LOAD BALANCING =============== 63653.3 LDB: =============== DONE WITH MIGRATION ================ 63653.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63653.7 LDB: Largest compute 454 load 0.043321 is 13.2% of average load 0.328128 LDB: Average compute 0.011227 is 3.4% of average load 0.328128 LDB: TIME 63653.7 LOAD: AVG 0.328128 MAX 0.359572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63653.7 LOAD: AVG 0.328128 MAX 0.359572 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63653.7 LOAD: AVG 0.328128 MAX 0.345248 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63653.7 LDB: =============== DONE WITH MIGRATION ================ 63653.7 Info: useSync: 1 useProxySync: 0 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 390.682 77.1815 -87.4016 77.1815 -631.485 197.383 -87.4016 197.383 -611.912 GPRESSURE: 45550000 294.16 172.235 82.8404 64.1933 -588.029 297.018 100.404 200.661 -509.632 PRESSAVG: 45550000 46.0196 -10.8621 31.0536 -10.8621 -1.66329 22.3759 31.0536 22.3759 -5.50164 GPRESSAVG: 45550000 45.5305 -10.789 29.915 -10.6651 -3.10621 22.7014 31.6646 23.857 -4.17774 TIMING: 45550000 CPU: 63653.7, 0.00930574/step Wall: 63653.7, 0.00930574/step, 11.5029 hours remaining, 3914.324219 MB of memory 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 1892.8788 10427.8730 6823.2403 103.1867 -81502.6345 616.2724 0.0000 0.0000 24439.5281 -37199.6552 310.5807 -61639.1833 -37025.1471 310.7454 -284.2382 -267.8340 350601.2965 12.9516 12.7488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45550000 PRESSURE: 45550500 -526.259 192.187 330.425 192.187 335.716 544.988 330.425 544.988 435.53 GPRESSURE: 45550500 -398.79 455.953 181.723 106.104 235.069 517.688 430.213 532.635 442.741 PRESSAVG: 45550500 23.6257 -23.7864 33.1697 -23.7864 -42.867 35.8087 33.1697 35.8087 3.97853 GPRESSAVG: 45550500 23.3645 -23.2247 31.4991 -23.829 -41.5639 35.9668 33.6026 36.9871 3.80493 TIMING: 45550500 CPU: 63658.3, 0.00924076/step Wall: 63658.3, 0.00924076/step, 11.4213 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45550500 1944.8055 10505.7323 6883.1529 91.6557 -81378.4079 581.9510 0.0000 0.0000 24444.6707 -36926.4398 310.6461 -61371.1105 -36756.8552 310.5958 81.6624 93.0066 349855.2101 -5.0876 -4.7982 PRESSURE: 45551000 156.093 -210.017 321.098 -210.017 -126.888 -190.953 321.098 -190.953 -444.713 GPRESSURE: 45551000 112.93 -33.0278 362.68 -148.214 -99.0981 -194.785 166.823 -4.93445 -389.26 PRESSAVG: 45551000 69.7702 -17.0319 40.1672 -17.0319 -59.184 26.2879 40.1672 26.2879 8.88379 GPRESSAVG: 45551000 69.0958 -18.1683 41.6592 -17.737 -58.8868 26.5832 39.9026 23.963 7.15998 TIMING: 45551000 CPU: 63662.9, 0.00921644/step Wall: 63662.9, 0.00921644/step, 11.39 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45551000 1917.0413 10434.6544 6884.8042 96.8011 -81546.0614 590.2169 0.0000 0.0000 24338.7990 -37283.7445 309.3006 -61622.5435 -37107.1137 310.4937 -138.5028 -125.1426 349597.4433 6.4900 5.7897 LDB: ============= START OF LOAD BALANCING ============== 63668.1 LDB: ============== END OF LOAD BALANCING =============== 63668.1 LDB: =============== DONE WITH MIGRATION ================ 63668.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63668.5 LDB: Largest compute 454 load 0.045512 is 13.8% of average load 0.329311 LDB: Average compute 0.011250 is 3.4% of average load 0.329311 LDB: TIME 63668.5 LOAD: AVG 0.329311 MAX 0.35391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63668.5 LOAD: AVG 0.329311 MAX 0.35391 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63668.5 LOAD: AVG 0.329311 MAX 0.346553 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63668.5 LDB: =============== DONE WITH MIGRATION ================ 63668.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45551500 -42.416 189.986 -122.574 189.986 167.179 -187.776 -122.574 -187.776 517.096 GPRESSURE: 45551500 116.648 348.055 -53.6894 231.828 305.664 -162.317 50.3185 -259.231 288.175 PRESSAVG: 45551500 75.98 -8.91145 23.9621 -8.91145 -12.0785 -39.7602 23.9621 -39.7602 20.2072 GPRESSAVG: 45551500 76.0073 -7.75778 25.1533 -8.09402 -11.5737 -40.1549 24.0433 -38.6448 19.563 TIMING: 45551500 CPU: 63667.5, 0.00923855/step Wall: 63667.5, 0.00923855/step, 11.416 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45551500 1909.1104 10261.1729 6864.0688 99.6379 -81710.2915 753.3151 0.0000 0.0000 24540.2569 -37282.7296 311.8608 -61822.9864 -37092.6845 309.9870 213.9529 236.8289 348548.0156 28.0362 27.9989 PRESSURE: 45552000 129.86 -241.399 4.73632 -241.399 -244.909 -118.462 4.73632 -118.462 -208.17 GPRESSURE: 45552000 211.677 -219.936 -145.752 -180.912 -342.48 -125.258 2.98079 20.4655 -192.385 PRESSAVG: 45552000 -2.55429 -36.1354 90.9665 -36.1354 7.20791 -11.4059 90.9665 -11.4059 15.5322 GPRESSAVG: 45552000 -1.23129 -37.7154 91.8439 -35.3743 9.08907 -11.4298 89.7787 -10.6537 15.8169 TIMING: 45552000 CPU: 63672.1, 0.00919174/step Wall: 63672.1, 0.00919174/step, 11.3569 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45552000 1893.5144 10452.0235 6815.5880 83.8848 -81573.5227 632.4551 0.0000 0.0000 24394.9061 -37301.1508 310.0136 -61696.0569 -37130.2724 309.5283 -107.7399 -107.7293 350591.9558 6.7286 7.8916 PRESSURE: 45552500 -536.321 13.2022 -92.6599 13.2022 95.6439 162.738 -92.6599 162.738 -583.631 GPRESSURE: 45552500 -510.023 197.572 -118.244 49.2754 83.328 128.766 -65.9855 307.154 -558.101 PRESSAVG: 45552500 33.3207 25.1513 12.4682 25.1513 -6.91829 44.5609 12.4682 44.5609 -10.5044 GPRESSAVG: 45552500 32.702 26.9667 11.992 23.8 -7.12417 44.0026 10.4035 44.5099 -12.1322 TIMING: 45552500 CPU: 63676.7, 0.00924106/step Wall: 63676.7, 0.00924106/step, 11.4166 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45552500 1921.4701 10600.3625 6838.5824 77.5452 -81505.2515 572.2866 0.0000 0.0000 24531.1693 -36963.8354 311.7453 -61495.0047 -36778.7609 309.9482 -341.4360 -328.2650 350853.7605 5.2994 4.4819 LDB: ============= START OF LOAD BALANCING ============== 63682.9 LDB: ============== END OF LOAD BALANCING =============== 63682.9 LDB: =============== DONE WITH MIGRATION ================ 63682.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63683.3 LDB: Largest compute 3083 load 0.045985 is 13.9% of average load 0.330293 LDB: Average compute 0.011204 is 3.4% of average load 0.330293 LDB: TIME 63683.3 LOAD: AVG 0.330293 MAX 0.355465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63683.3 LOAD: AVG 0.330293 MAX 0.355465 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63683.3 LOAD: AVG 0.330293 MAX 0.348047 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63683.3 LDB: =============== DONE WITH MIGRATION ================ 63683.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45553000 -30.1886 130 15.0145 130 173.796 -113.243 15.0145 -113.243 -598.964 GPRESSURE: 45553000 121.667 198.993 77.2005 -11.9123 116.868 -211.263 -95.2987 129.973 -644.457 PRESSAVG: 45553000 -9.33063 30.3727 -10.4981 30.3727 -17.7061 47.5616 -10.4981 47.5616 -21.598 GPRESSAVG: 45553000 -10.8889 30.034 -10.9557 30.395 -17.6731 48.5509 -11.2567 47.2084 -21.7725 TIMING: 45553000 CPU: 63681.4, 0.00926848/step Wall: 63681.4, 0.00926848/step, 11.4491 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45553000 1936.5294 10482.8449 6887.7218 87.6112 -81452.6333 632.3564 0.0000 0.0000 24538.4443 -36887.1254 311.8377 -61425.5697 -36708.5087 310.9800 -151.7856 -135.3074 351702.5604 -16.2116 -16.7782 PRESSURE: 45553500 175.256 87.5121 72.0363 87.5121 -71.0795 196.387 72.0363 196.387 -470.325 GPRESSURE: 45553500 217.616 148.564 60.1226 -40.3268 -50.4345 200.735 -79.0137 91.6296 -446.905 PRESSAVG: 45553500 -61.1513 34.4231 4.48941 34.4231 -3.37556 5.85182 4.48941 5.85182 5.6434 GPRESSAVG: 45553500 -60.6137 33.2136 4.97142 33.7121 -4.39267 6.09698 5.52567 5.80461 5.88954 TIMING: 45553500 CPU: 63686, 0.00923571/step Wall: 63686, 0.00923571/step, 11.4074 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45553500 1923.6267 10511.8190 6858.3135 102.3354 -81413.9568 630.3890 0.0000 0.0000 24499.8015 -36887.6717 311.3467 -61387.4731 -36717.4512 311.1187 -122.0495 -93.2411 349496.5471 -19.6278 -19.7056 PRESSURE: 45554000 99.3561 125.857 193.973 125.857 -54.6396 131.325 193.973 131.325 368.759 GPRESSURE: 45554000 158.717 117.332 299.048 151.938 82.5578 263.268 50.3743 64.3429 245.563 PRESSAVG: 45554000 12.433 -7.77496 -26.2661 -7.77496 -40.9494 68.8675 -26.2661 68.8675 9.99561 GPRESSAVG: 45554000 13.0104 -5.96085 -26.0897 -9.62317 -40.0439 66.8425 -28.2939 69.3093 10.3261 TIMING: 45554000 CPU: 63690.6, 0.00923859/step Wall: 63690.6, 0.00923859/step, 11.4097 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45554000 1904.5627 10487.3523 6847.3224 100.1582 -81488.2739 689.9030 0.0000 0.0000 24497.8392 -36961.1359 311.3217 -61458.9751 -36776.0283 310.8186 137.8252 162.2792 351069.1983 -6.1736 -5.5691 PRESSURE: 45554500 362.809 -146.223 -105.561 -146.223 48.4677 168.236 -105.561 168.236 -44.7835 GPRESSURE: 45554500 340.927 -185.026 -113.8 -79.0557 113.264 327.723 -233 129.627 51.7016 PRESSAVG: 45554500 65.6321 -9.84372 37.7115 -9.84372 -74.8548 68.8709 37.7115 68.8709 -0.905231 GPRESSAVG: 45554500 64.2881 -9.17741 37.3291 -10.4564 -73.4899 72.2303 37.7415 67.7985 -2.16257 TIMING: 45554500 CPU: 63695.2, 0.00925296/step Wall: 63695.2, 0.00925296/step, 11.4261 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45554500 1923.8967 10433.3733 6884.1273 83.7827 -81640.1157 745.7235 0.0000 0.0000 24330.1006 -37239.1118 309.1901 -61569.2124 -37068.3821 310.9684 122.1644 168.6310 351291.9702 -3.3760 -3.7881 LDB: ============= START OF LOAD BALANCING ============== 63697.7 LDB: ============== END OF LOAD BALANCING =============== 63697.7 LDB: =============== DONE WITH MIGRATION ================ 63697.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63698.1 LDB: Largest compute 3083 load 0.046179 is 14.1% of average load 0.328632 LDB: Average compute 0.011187 is 3.4% of average load 0.328632 LDB: TIME 63698.1 LOAD: AVG 0.328632 MAX 0.359918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63698.1 LOAD: AVG 0.328632 MAX 0.359918 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63698.1 LOAD: AVG 0.328632 MAX 0.346336 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63698.1 LDB: =============== DONE WITH MIGRATION ================ 63698.1 Info: useSync: 1 useProxySync: 0 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 213.473 241.933 -59.7364 241.933 -434.494 -54.6069 -59.7364 -54.6069 638.94 GPRESSURE: 45555000 334.781 216.095 -98.1918 124.518 -526.995 -37.1917 42.7724 162.914 581.409 PRESSAVG: 45555000 41.8548 36.4008 -17.2402 36.4008 -58.0783 -45.108 -17.2402 -45.108 29.2005 GPRESSAVG: 45555000 41.5774 36.9416 -19.2508 37.2303 -57.0256 -46.5708 -17.5306 -44.8393 29.5045 TIMING: 45555000 CPU: 63699.9, 0.00931588/step Wall: 63699.9, 0.00931588/step, 11.5025 hours remaining, 3914.324219 MB of memory 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 1971.7963 10382.0765 6866.3288 84.9302 -81597.7492 623.2622 0.0000 0.0000 24373.5196 -37295.8356 309.7419 -61669.3552 -37102.6874 309.7958 139.3062 129.7318 349990.6304 4.3256 4.6854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45555000 PRESSURE: 45555500 124.151 -46.4314 9.07612 -46.4314 -304.645 -83.2652 9.07612 -83.2652 -364.431 GPRESSURE: 45555500 107.428 -136.86 -4.82125 -132.06 -311.468 -36.373 115.883 -31.8947 -281.978 PRESSAVG: 45555500 68.4065 -25.0171 -40.9032 -25.0171 -9.69545 9.00734 -40.9032 9.00734 9.10121 GPRESSAVG: 45555500 69.1665 -25.1345 -41.6938 -25.3558 -9.90665 9.74326 -40.665 10.3053 9.10215 TIMING: 45555500 CPU: 63704.6, 0.00933661/step Wall: 63704.6, 0.00933661/step, 11.5268 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45555500 1926.8253 10545.8993 6865.8733 86.9491 -81412.3675 577.0970 0.0000 0.0000 24350.1195 -37059.6040 309.4445 -61409.7235 -36881.2537 310.3905 -181.6418 -162.0060 351117.6857 22.6041 22.7873 PRESSURE: 45556000 -105.53 118.012 -62.4982 118.012 87.8603 -164.173 -62.4982 -164.173 471.74 GPRESSURE: 45556000 -106.098 179.637 -42.0964 163.595 184.661 -304.993 -166.695 -392.608 472.556 PRESSAVG: 45556000 12.9392 8.72837 -27.5623 8.72837 -40.6894 46.3277 -27.5623 46.3277 15.7191 GPRESSAVG: 45556000 13.7171 8.80778 -26.2114 9.96357 -38.6732 46.9633 -28.3758 45.7389 14.3068 TIMING: 45556000 CPU: 63709.2, 0.00929711/step Wall: 63709.2, 0.00929712/step, 11.4768 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45556000 1842.6773 10391.0587 6926.1549 98.6168 -81350.5263 655.5652 0.0000 0.0000 24102.7703 -37333.6832 306.3011 -61436.4535 -37158.4218 310.7109 151.3567 183.7065 350375.4755 -4.0104 -3.5498 LDB: ============= START OF LOAD BALANCING ============== 63712.6 LDB: ============== END OF LOAD BALANCING =============== 63712.6 LDB: =============== DONE WITH MIGRATION ================ 63712.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63713 LDB: Largest compute 454 load 0.043204 is 13.1% of average load 0.329210 LDB: Average compute 0.011245 is 3.4% of average load 0.329210 LDB: TIME 63713 LOAD: AVG 0.32921 MAX 0.358721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63713 LOAD: AVG 0.32921 MAX 0.358721 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63713 LOAD: AVG 0.32921 MAX 0.346178 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63713 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63713 PRESSURE: 45556500 -414.715 120.615 -86.6663 120.615 -159.453 -86.6868 -86.6663 -86.6868 -94.5863 GPRESSURE: 45556500 -332.231 5.77248 -101.316 105.793 -128.555 -1.31566 -172.492 -77.4831 -129.978 PRESSAVG: 45556500 30.3801 24.1485 -62.5946 24.1485 -62.0692 -16.2849 -62.5946 -16.2849 4.65405 GPRESSAVG: 45556500 29.268 24.227 -63.3333 22.8723 -62.7945 -14.4525 -63.7999 -17.2974 3.74856 TIMING: 45556500 CPU: 63713.9, 0.00932562/step Wall: 63713.9, 0.00932562/step, 11.5107 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45556500 1879.6380 10547.6127 6895.3454 90.3028 -81385.5632 457.6752 0.0000 0.0000 24300.7652 -37214.2240 308.8173 -61514.9891 -37042.3934 309.5953 -222.9181 -196.9216 349059.6529 -9.0117 -9.9260 PRESSURE: 45557000 -190.08 -0.428145 131.307 -0.428145 -137.077 323.046 131.307 323.046 -202.031 GPRESSURE: 45557000 -171.475 134.441 68.3524 -45.4997 -60.5934 201.724 198.656 333.371 -151.521 PRESSAVG: 45557000 -21.776 34.563 0.499577 34.563 -28.3535 -2.58183 0.499577 -2.58183 0.117668 GPRESSAVG: 45557000 -22.1201 37.0769 1.35202 36.7104 -28.7133 -4.69357 1.29996 -1.72412 -0.474449 TIMING: 45557000 CPU: 63718.5, 0.00929579/step Wall: 63718.5, 0.00929579/step, 11.4725 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45557000 1883.4619 10479.4277 6873.8591 88.6105 -81531.1535 575.0558 0.0000 0.0000 24188.8196 -37441.9190 307.3947 -61630.7386 -37265.4020 310.0251 -176.3959 -127.8632 350882.6200 -16.6706 -17.1026 PRESSURE: 45557500 -413.666 -92.5933 161.864 -92.5933 354.796 -64.1023 161.864 -64.1023 -96.723 GPRESSURE: 45557500 -346.328 62.6913 166.048 -176.818 267.736 -69.9104 121.747 -111.722 -6.4467 PRESSAVG: 45557500 36.3309 38.4676 12.6293 38.4676 -27.4924 -8.15935 12.6293 -8.15935 2.63798 GPRESSAVG: 45557500 35.8709 37.5429 14.1025 36.5673 -27.9707 -6.78953 11.3029 -9.26696 2.55217 TIMING: 45557500 CPU: 63723.1, 0.00922154/step Wall: 63723.1, 0.00922154/step, 11.3796 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45557500 1909.0803 10363.8616 6889.4540 95.2070 -81690.8315 763.1143 0.0000 0.0000 24388.0670 -37282.0473 309.9267 -61670.1143 -37106.0168 309.4810 -51.8643 -28.3463 349852.4403 3.8255 3.4841 LDB: ============= START OF LOAD BALANCING ============== 63727.4 LDB: ============== END OF LOAD BALANCING =============== 63727.4 LDB: =============== DONE WITH MIGRATION ================ 63727.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63727.8 LDB: Largest compute 3084 load 0.042143 is 12.8% of average load 0.329928 LDB: Average compute 0.011227 is 3.4% of average load 0.329928 LDB: TIME 63727.8 LOAD: AVG 0.329928 MAX 0.366394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63727.8 LOAD: AVG 0.329928 MAX 0.366394 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63727.8 LOAD: AVG 0.329928 MAX 0.347574 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63727.8 LDB: =============== DONE WITH MIGRATION ================ 63727.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45558000 337.714 251.135 -305.073 251.135 -102.329 161.469 -305.073 161.469 468.016 GPRESSURE: 45558000 329.077 228.111 -334.165 200.562 27.4439 170.861 -235.234 38.0719 448.761 PRESSAVG: 45558000 -27.4364 -32.6528 -8.32353 -32.6528 -39.2211 22.4319 -8.32353 22.4319 28.586 GPRESSAVG: 45558000 -28.5755 -32.1462 -8.76838 -33.6966 -37.7611 24.2445 -6.50987 20.8901 27.3513 TIMING: 45558000 CPU: 63727.8, 0.00925502/step Wall: 63727.8, 0.00925502/step, 11.4197 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45558000 1867.6995 10289.7685 6814.7716 84.3073 -81438.8083 718.1281 0.0000 0.0000 24583.7468 -37080.3864 312.4135 -61664.1332 -36897.2791 309.8995 234.4672 268.4273 350210.4436 -12.6905 -12.9951 PRESSURE: 45558500 -288.839 326.139 171.371 326.139 437.271 86.0631 171.371 86.0631 251.519 GPRESSURE: 45558500 -227.003 282.822 103.435 136.124 550.617 59.577 168.015 -59.9572 68.0231 PRESSAVG: 45558500 22.0524 -43.2823 64.8994 -43.2823 -60.8343 40.4523 64.8994 40.4523 30.4182 GPRESSAVG: 45558500 22.639 -43.4711 64.8163 -44.6338 -60.7089 42.1115 64.5549 39.7566 30.3289 TIMING: 45558500 CPU: 63732.4, 0.00923851/step Wall: 63732.4, 0.00923851/step, 11.398 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45558500 1888.2199 10446.5747 6856.0098 89.1207 -81550.7851 696.0503 0.0000 0.0000 24277.8603 -37296.9496 308.5262 -61574.8098 -37120.6300 309.6325 133.3168 130.5457 349110.0948 -2.7879 -2.5803 PRESSURE: 45559000 181.645 -10.2913 -185.24 -10.2913 -236.329 -336.542 -185.24 -336.542 278.431 GPRESSURE: 45559000 199.776 6.71431 -120.012 -8.18151 8.46528 -390.938 -171.437 -214.578 86.0063 PRESSAVG: 45559000 -28.6897 12.4124 33.8845 12.4124 44.8731 53.0633 33.8845 53.0633 6.09628 GPRESSAVG: 45559000 -29.0546 12.8541 33.6396 14.1195 46.5211 51.8727 31.6674 53.9925 5.70134 TIMING: 45559000 CPU: 63737, 0.00922809/step Wall: 63737, 0.00922809/step, 11.3839 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45559000 1870.4100 10529.2849 6861.8936 82.3750 -81452.1500 713.1818 0.0000 0.0000 24256.7850 -37138.2197 308.2584 -61395.0047 -36956.9922 309.6030 74.5825 98.0824 350039.2946 7.4265 7.7226 LDB: ============= START OF LOAD BALANCING ============== 63742.2 LDB: ============== END OF LOAD BALANCING =============== 63742.2 LDB: =============== DONE WITH MIGRATION ================ 63742.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63742.6 LDB: Largest compute 732 load 0.044559 is 13.5% of average load 0.329233 LDB: Average compute 0.011246 is 3.4% of average load 0.329233 LDB: TIME 63742.6 LOAD: AVG 0.329233 MAX 0.354016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63742.6 LOAD: AVG 0.329233 MAX 0.354016 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63742.6 LOAD: AVG 0.329233 MAX 0.346286 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63742.6 LDB: =============== DONE WITH MIGRATION ================ 63742.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45559500 766.195 104.84 -41.5295 104.84 -121.736 144.783 -41.5295 144.783 -93.8735 GPRESSURE: 45559500 517.855 200.647 123.054 24.3392 109.479 114.559 -0.131897 225.859 -99.1343 PRESSAVG: 45559500 18.6155 21.8343 27.3396 21.8343 1.08563 13.9574 27.3396 13.9574 -1.23275 GPRESSAVG: 45559500 18.0825 24.2514 28.9711 21.6566 1.34913 13.5635 28.2846 12.9255 -0.0851106 TIMING: 45559500 CPU: 63741.6, 0.00924114/step Wall: 63741.6, 0.00924114/step, 11.3987 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45559500 1860.5027 10439.8747 6893.5112 99.6733 -81631.5164 711.2628 0.0000 0.0000 24358.5628 -37268.1288 309.5518 -61626.6916 -37093.4248 309.6848 183.5286 176.0663 349567.8298 6.1561 6.4488 PRESSURE: 45560000 -3.04952 298.511 105.208 298.511 -172.588 -161.833 105.208 -161.833 -301.15 GPRESSURE: 45560000 -114.146 393.683 138.488 160.744 -133.512 -10.3198 86.095 -370.74 -252.836 PRESSAVG: 45560000 23.5585 48.5787 13.5773 48.5787 -15.014 12.6325 13.5773 12.6325 -17.448 GPRESSAVG: 45560000 24.2445 46.335 17.2725 47.085 -15.726 11.5052 11.7994 12.8936 -17.0837 TIMING: 45560000 CPU: 63746.2, 0.00923331/step Wall: 63746.2, 0.00923331/step, 11.3878 hours remaining, 3914.324219 MB of memory 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 1884.6471 10438.1593 6923.0927 80.5243 -81443.5638 586.1280 0.0000 0.0000 24348.9265 -37182.0860 309.4293 -61531.0125 -36997.5180 309.4391 -158.9292 -166.8311 350231.2665 -2.9678 -2.8551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45560000 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: 45560500 -611.503 -47.4689 217.549 -47.4689 -231.23 -44.6933 217.549 -44.6933 190.689 GPRESSURE: 45560500 -499.466 -181.421 321.514 -31.8638 -297.746 -54.9184 116.61 -38.2712 164.332 PRESSAVG: 45560500 -4.57719 24.0938 28.022 24.0938 -6.98307 -4.2372 28.022 -4.2372 19.293 GPRESSAVG: 45560500 -4.58662 23.0891 28.6894 24.2798 -7.01262 -4.5719 28.8742 -3.94685 20.3311 TIMING: 45560500 CPU: 63750.9, 0.00933799/step Wall: 63750.9, 0.00933799/step, 11.5156 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45560500 1960.8431 10399.4353 6883.2209 88.2081 -81424.8560 625.8026 0.0000 0.0000 24284.3063 -37183.0398 308.6081 -61467.3461 -37010.9442 309.3781 -217.3483 -210.9601 351289.3565 2.5776 2.9106 LDB: ============= START OF LOAD BALANCING ============== 63757.1 LDB: ============== END OF LOAD BALANCING =============== 63757.1 LDB: =============== DONE WITH MIGRATION ================ 63757.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63757.4 LDB: Largest compute 454 load 0.045171 is 13.8% of average load 0.328474 LDB: Average compute 0.011207 is 3.4% of average load 0.328474 LDB: TIME 63757.4 LOAD: AVG 0.328474 MAX 0.357387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63757.4 LOAD: AVG 0.328474 MAX 0.357387 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63757.5 LOAD: AVG 0.328474 MAX 0.346014 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63757.5 LDB: =============== DONE WITH MIGRATION ================ 63757.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45561000 10.0096 128.73 127.443 128.73 -25.9367 -475.459 127.443 -475.459 -14.9996 GPRESSURE: 45561000 -135.41 126.531 -50.9213 93.9512 133.211 -425.929 -36.214 -506.051 2.57415 PRESSAVG: 45561000 6.13051 81.8013 -18.1815 81.8013 -23.1635 13.434 -18.1815 13.434 14.6063 GPRESSAVG: 45561000 5.23135 83.4689 -19.2894 83.1146 -22.8687 12.753 -18.9979 15.7024 15.0268 TIMING: 45561000 CPU: 63755.5, 0.00930796/step Wall: 63755.5, 0.00930796/step, 11.4772 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45561000 1896.0275 10575.9844 6858.3736 102.8203 -81828.1109 876.7075 0.0000 0.0000 24482.1067 -37036.0909 311.1218 -61518.1976 -36867.2930 310.4437 -10.3089 0.1252 350502.4178 -0.8089 -0.8702 PRESSURE: 45561500 116.029 90.3134 33.5552 90.3134 -273.127 95.7386 33.5552 95.7386 61.2562 GPRESSURE: 45561500 98.6569 151.312 -69.7775 242.813 -206.708 140.676 160.558 63.4931 22.4011 PRESSAVG: 45561500 -5.82434 20.6769 -81.7451 20.6769 18.359 15.4319 -81.7451 15.4319 8.39835 GPRESSAVG: 45561500 -5.06346 21.053 -82.1548 21.7741 16.8165 15.8962 -81.4148 15.9086 7.90137 TIMING: 45561500 CPU: 63760.2, 0.00921054/step Wall: 63760.2, 0.00921054/step, 11.3558 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45561500 1957.2524 10438.7472 6898.4015 93.0689 -81227.3711 667.0166 0.0000 0.0000 24377.9299 -36794.9547 309.7979 -61172.8846 -36624.5225 311.0328 -31.9470 -28.5499 351220.7988 6.9777 6.5515 PRESSURE: 45562000 219.254 -7.95609 113.608 -7.95609 -42.6481 246.908 113.608 246.908 89.9702 GPRESSURE: 45562000 192.51 -412.694 111.369 68.9275 42.1409 215.811 49.8631 133.492 158.283 PRESSAVG: 45562000 -34.7375 17.3164 61.5345 17.3164 -36.1773 54.8905 61.5345 54.8905 -38.4585 GPRESSAVG: 45562000 -35.7531 17.494 62.3592 16.9638 -35.1501 54.1811 62.4163 55.24 -38.1132 TIMING: 45562000 CPU: 63764.8, 0.00923625/step Wall: 63764.8, 0.00923625/step, 11.3862 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45562000 1859.5905 10607.2966 6859.8650 80.0292 -81166.3391 555.4204 0.0000 0.0000 24442.1835 -36761.9538 310.6144 -61204.1374 -36584.0062 310.7298 88.8586 130.9780 351371.7497 -36.4578 -36.3388 PRESSURE: 45562500 -152.317 15.2284 342.659 15.2284 -208.667 380.357 342.659 380.357 442.122 GPRESSURE: 45562500 -127.669 148.023 418.293 -44.5042 -199.733 161.666 391.171 211.073 455.971 PRESSAVG: 45562500 -55.2953 2.30941 18.7075 2.30941 17.1102 -12.3548 18.7075 -12.3548 11.7101 GPRESSAVG: 45562500 -53.9378 2.46439 20.242 1.76115 15.7343 -8.98561 20.2893 -14.5207 9.84439 TIMING: 45562500 CPU: 63769.4, 0.00925909/step Wall: 63769.4, 0.00925909/step, 11.4131 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45562500 1889.7743 10397.7949 6856.9495 98.8531 -81377.6811 626.9215 0.0000 0.0000 24397.0904 -37110.2974 310.0414 -61507.3878 -36919.6673 310.8019 27.0463 42.8565 350976.0382 -8.8250 -9.4530 LDB: ============= START OF LOAD BALANCING ============== 63771.9 LDB: ============== END OF LOAD BALANCING =============== 63771.9 LDB: =============== DONE WITH MIGRATION ================ 63771.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63772.2 LDB: Largest compute 3083 load 0.043628 is 13.3% of average load 0.329194 LDB: Average compute 0.011237 is 3.4% of average load 0.329194 LDB: TIME 63772.2 LOAD: AVG 0.329194 MAX 0.355954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63772.2 LOAD: AVG 0.329194 MAX 0.355954 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63772.2 LOAD: AVG 0.329194 MAX 0.347081 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63772.2 LDB: =============== DONE WITH MIGRATION ================ 63772.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45563000 69.9159 419.086 160.739 419.086 274.287 19.1284 160.739 19.1284 -90.2738 GPRESSURE: 45563000 30.8394 266.481 96.5956 436.452 265.562 22.6764 225.986 167.079 -26.57 PRESSAVG: 45563000 -16.2589 77.3896 57.3344 77.3896 31.6949 46.5886 57.3344 46.5886 13.1725 GPRESSAVG: 45563000 -15.9362 78.1757 57.4885 75.713 29.7804 46.7529 57.0388 47.5639 14.2031 TIMING: 45563000 CPU: 63774, 0.00923379/step Wall: 63774, 0.00923379/step, 11.3807 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45563000 1891.3709 10492.7209 6907.5548 100.7674 -81244.6720 500.3662 0.0000 0.0000 24542.4975 -36809.3943 311.8893 -61351.8918 -36636.7970 310.0595 84.6430 89.9437 350322.9128 9.5361 9.3491 PRESSURE: 45563500 34.6065 293.986 -1.41399 293.986 -107.679 115.629 -1.41399 115.629 -384.734 GPRESSURE: 45563500 120.756 293.803 183.081 247.088 -170.07 86.833 -56.9613 242.912 -424.4 PRESSAVG: 45563500 -73.1632 66.6284 -26.6404 66.6284 46.0918 53.5753 -26.6404 53.5753 -3.85196 GPRESSAVG: 45563500 -72.6183 66.7249 -25.1716 66.1541 47.538 53.0775 -29.0899 51.7714 -2.99065 TIMING: 45563500 CPU: 63778.6, 0.00923857/step Wall: 63778.6, 0.00923857/step, 11.3853 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45563500 1861.1042 10425.3645 6847.5744 80.5081 -81127.4578 610.9708 0.0000 0.0000 24397.3571 -36904.5785 310.0448 -61301.9357 -36721.8503 309.9477 -152.6023 -157.9047 352309.6238 -10.3078 -9.3570 PRESSURE: 45564000 -417.648 350.42 51.4998 350.42 -96.1352 131.877 51.4998 131.877 45.3061 GPRESSURE: 45564000 -460.046 411.162 82.7144 267.195 77.9656 69.9187 222.524 173.53 2.41711 PRESSAVG: 45564000 -3.44127 -43.4087 -19.213 -43.4087 0.964249 16.0366 -19.213 16.0366 -5.40864 GPRESSAVG: 45564000 -2.66446 -45.8645 -21.0425 -44.5067 2.29059 15.9585 -18.5287 17.1287 -6.86891 TIMING: 45564000 CPU: 63783.3, 0.00925118/step Wall: 63783.3, 0.00925118/step, 11.3995 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45564000 1917.5858 10424.4182 6878.7968 89.2016 -81402.5028 648.4025 0.0000 0.0000 24294.0528 -37150.0451 308.7320 -61444.0979 -36971.3745 310.9613 -156.1589 -126.5543 349357.5235 -2.6286 -2.4143 LDB: ============= START OF LOAD BALANCING ============== 63786.6 LDB: ============== END OF LOAD BALANCING =============== 63786.6 LDB: =============== DONE WITH MIGRATION ================ 63786.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63787 LDB: Largest compute 3083 load 0.044313 is 13.5% of average load 0.328171 LDB: Average compute 0.011193 is 3.4% of average load 0.328171 LDB: TIME 63787 LOAD: AVG 0.328171 MAX 0.35443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63787 LOAD: AVG 0.328171 MAX 0.35443 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63787 LOAD: AVG 0.328171 MAX 0.345986 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63787 LDB: =============== DONE WITH MIGRATION ================ 63787 Info: useSync: 1 useProxySync: 0 PRESSURE: 45564500 -346.059 4.46393 -14.5878 4.46393 -464.953 108.19 -14.5878 108.19 -691.871 GPRESSURE: 45564500 -482.985 -35.6378 -40.4374 -183.511 -323.533 27.0773 53.0766 -1.22765 -704.852 PRESSAVG: 45564500 -15.3021 -6.55135 25.9987 -6.55135 31.2213 2.90162 25.9987 2.90162 12.2699 GPRESSAVG: 45564500 -13.9993 -6.06917 25.5089 -7.42375 31.8183 2.14111 26.2594 3.3563 13.0148 TIMING: 45564500 CPU: 63787.9, 0.00920909/step Wall: 63787.9, 0.00920909/step, 11.3464 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45564500 1916.7662 10370.3501 6844.7067 91.5175 -81293.9803 455.0268 0.0000 0.0000 24277.7612 -37337.8518 308.5249 -61615.6130 -37158.0066 308.9318 -500.9610 -503.7904 350740.9405 9.3963 10.2779 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 -249.616 82.9023 -97.1735 82.9023 -65.1663 308.066 -97.1735 308.066 -158.416 GPRESSURE: 45565000 -370.152 253.218 -140.711 109.752 3.73607 358.203 -160.768 461.129 -139.404 PRESSAVG: 45565000 -1.57688 1.64413 16.8542 1.64413 70.7185 12.7415 16.8542 12.7415 -8.51214 GPRESSAVG: 45565000 -1.70575 2.33549 18.0257 2.00636 70.0436 13.918 14.3301 12.4262 -9.94342 TIMING: 45565000 CPU: 63792.5, 0.00928216/step Wall: 63792.5, 0.00928216/step, 11.4351 hours remaining, 3914.324219 MB of memory 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 1940.1409 10476.2480 6847.7184 90.2866 -81495.1824 708.8746 0.0000 0.0000 24345.1904 -37086.7233 309.3818 -61431.9138 -36914.8393 309.3947 -157.7328 -168.6066 350358.8825 20.2098 19.4648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45565000 PRESSURE: 45565500 -264.414 318.157 100.269 318.157 -57.2508 -425.594 100.269 -425.594 -382.4 GPRESSURE: 45565500 -186.606 190.579 43.0235 403.494 -98.0047 -309.607 173.944 -332.173 -437.6 PRESSAVG: 45565500 5.79684 -8.91055 18.8641 -8.91055 24.9793 -5.09338 18.8641 -5.09338 -16.2067 GPRESSAVG: 45565500 5.4927 -9.21919 18.1627 -5.42452 26.0514 -6.88371 18.5271 -4.71937 -16.7109 TIMING: 45565500 CPU: 63797.2, 0.00929612/step Wall: 63797.2, 0.00929612/step, 11.451 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45565500 1992.1659 10534.5715 6845.9059 79.7834 -81315.4002 563.9599 0.0000 0.0000 24393.5408 -36905.4727 309.9963 -61299.0135 -36728.3761 310.9342 -234.6883 -240.7370 350033.8049 4.8565 4.9444 LDB: ============= START OF LOAD BALANCING ============== 63801.5 LDB: ============== END OF LOAD BALANCING =============== 63801.5 LDB: =============== DONE WITH MIGRATION ================ 63801.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63801.8 LDB: Largest compute 3083 load 0.043392 is 13.1% of average load 0.330264 LDB: Average compute 0.011215 is 3.4% of average load 0.330264 LDB: TIME 63801.8 LOAD: AVG 0.330264 MAX 0.349443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63801.8 LOAD: AVG 0.330264 MAX 0.349443 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63801.8 LOAD: AVG 0.330264 MAX 0.34778 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63801.9 LDB: =============== DONE WITH MIGRATION ================ 63801.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45566000 -87.675 -11.739 120.442 -11.739 -9.71498 176.069 120.442 176.069 -513.635 GPRESSURE: 45566000 -61.8031 59.9177 156.091 153.328 -45.5398 149.081 88.2379 207.574 -479.072 PRESSAVG: 45566000 -42.788 -20.2814 -54.416 -20.2814 40.6489 24.8528 -54.416 24.8528 -37.6716 GPRESSAVG: 45566000 -42.4072 -18.6945 -56.4658 -19.629 40.3565 24.1037 -54.3515 24.888 -37.158 TIMING: 45566000 CPU: 63801.8, 0.00927014/step Wall: 63801.8, 0.00927014/step, 11.4177 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45566000 1930.7566 10543.2421 6893.6122 78.8297 -81443.2407 543.1193 0.0000 0.0000 24516.9244 -36936.7565 311.5643 -61453.6809 -36758.2345 311.4842 -203.6750 -195.4716 350794.8417 -13.2702 -13.0696 PRESSURE: 45566500 -30.341 43.7732 -110.815 43.7732 -25.5946 294.03 -110.815 294.03 -336.587 GPRESSURE: 45566500 37.2854 138.569 -0.497055 -1.32056 -21.7325 297.13 -250.259 50.6277 -364.721 PRESSAVG: 45566500 48.5488 -42.3608 -44.3218 -42.3608 -25.4865 26.7883 -44.3218 26.7883 -6.90784 GPRESSAVG: 45566500 47.7274 -40.0261 -42.3431 -40.8202 -25.2762 25.3666 -42.2731 26.25 -6.35365 TIMING: 45566500 CPU: 63806.5, 0.00932272/step Wall: 63806.5, 0.00932272/step, 11.4812 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45566500 1865.8444 10428.6330 6854.4348 83.7954 -81521.1239 573.8989 0.0000 0.0000 24457.7769 -37256.7406 310.8126 -61714.5175 -37078.7192 310.1801 -130.8407 -116.3894 350165.5167 5.3848 5.3658 PRESSURE: 45567000 322.775 285.893 173.945 285.893 211.335 79.9371 173.945 79.9371 339.472 GPRESSURE: 45567000 291.656 321.235 21.8938 192.667 290.098 233.849 54.9948 158.785 338.392 PRESSAVG: 45567000 22.4551 19.8884 -40.0218 19.8884 -9.99101 -16.3688 -40.0218 -16.3688 -12.6084 GPRESSAVG: 45567000 23.4005 20.6167 -39.8683 19.1533 -10.8492 -16.0118 -39.3239 -15.9939 -14.4104 TIMING: 45567000 CPU: 63811.1, 0.00933203/step Wall: 63811.1, 0.00933203/step, 11.4914 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45567000 1869.3735 10401.7287 6845.2613 92.1995 -81499.6812 703.0943 0.0000 0.0000 24573.6990 -37014.3249 312.2858 -61588.0239 -36832.3561 309.5209 291.1939 306.7154 350312.0253 -0.0481 -0.6197 LDB: ============= START OF LOAD BALANCING ============== 63816.4 LDB: ============== END OF LOAD BALANCING =============== 63816.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63816.4 LDB: ============= START OF LOAD BALANCING ============== 63816.7 LDB: Largest compute 666 load 0.041739 is 12.7% of average load 0.329417 LDB: Average compute 0.011235 is 3.4% of average load 0.329417 LDB: TIME 63816.8 LOAD: AVG 0.329417 MAX 0.358168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63816.8 LOAD: AVG 0.329417 MAX 0.358168 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63816.8 LOAD: AVG 0.329417 MAX 0.346985 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63816.8 LDB: =============== DONE WITH MIGRATION ================ 63816.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45567500 316.074 -316.561 -152.047 -316.561 672.458 81.3578 -152.047 81.3578 -505.204 GPRESSURE: 45567500 369.902 -287.23 -165.686 -234.987 632.14 -28.1806 -90.692 134.235 -506.844 PRESSAVG: 45567500 37.5463 -21.67 4.02987 -21.67 -56.3889 -13.8612 4.02987 -13.8612 -6.20956 GPRESSAVG: 45567500 37.1599 -21.1655 3.31029 -21.5368 -54.3413 -12.4921 4.58086 -13.7666 -6.05089 TIMING: 45567500 CPU: 63815.8, 0.00930872/step Wall: 63815.8, 0.00930872/step, 11.4614 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45567500 1849.0927 10438.5912 6782.5739 104.0296 -81432.3377 625.0442 0.0000 0.0000 24560.5023 -37072.5039 312.1181 -61633.0062 -36901.4651 310.1597 161.1095 165.0661 349794.8591 -8.3507 -7.7441 PRESSURE: 45568000 411.429 164.344 -110.764 164.344 155.458 327.744 -110.764 327.744 357.571 GPRESSURE: 45568000 366.491 38.9823 -45.1682 275.991 174.441 159.907 -122.806 249.888 496.79 PRESSAVG: 45568000 37.0173 -6.03322 27.0075 -6.03322 -7.75083 16.4081 27.0075 16.4081 -22.0476 GPRESSAVG: 45568000 37.9744 -8.23541 27.7286 -4.89468 -6.9955 17.4117 27.6307 17.4195 -21.5382 TIMING: 45568000 CPU: 63820.4, 0.00925472/step Wall: 63820.4, 0.00925472/step, 11.3936 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45568000 1947.4889 10421.0899 6937.6629 76.9639 -81367.2456 634.4189 0.0000 0.0000 24362.7103 -36986.9108 309.6045 -61349.6211 -36803.6816 310.3192 308.1530 345.9072 349338.6881 2.4063 3.1469 PRESSURE: 45568500 -134.994 154.193 -72.8963 154.193 -313.367 -118.965 -72.8963 -118.965 -304.487 GPRESSURE: 45568500 -195.041 -9.79089 183.115 -103.358 -212.304 -19.228 -113.338 5.67882 -218.93 PRESSAVG: 45568500 81.0476 34.1395 -6.22778 34.1395 -58.1292 66.905 -6.22778 66.905 39.6149 GPRESSAVG: 45568500 79.9535 32.8718 -2.85483 32.1255 -57.6466 66.679 -5.21527 66.9453 39.5148 TIMING: 45568500 CPU: 63825, 0.00926054/step Wall: 63825, 0.00926054/step, 11.3995 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45568500 1927.1884 10288.6229 6887.4132 91.3637 -81303.6756 574.8847 0.0000 0.0000 24361.0662 -37173.1365 309.5836 -61534.2027 -36977.2392 311.3752 -250.9496 -208.7584 349679.4405 20.8444 20.6072 LDB: ============= START OF LOAD BALANCING ============== 63831.2 LDB: ============== END OF LOAD BALANCING =============== 63831.2 LDB: =============== DONE WITH MIGRATION ================ 63831.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63831.6 LDB: Largest compute 3083 load 0.042749 is 13.0% of average load 0.328930 LDB: Average compute 0.011241 is 3.4% of average load 0.328930 LDB: TIME 63831.6 LOAD: AVG 0.32893 MAX 0.353228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63831.6 LOAD: AVG 0.32893 MAX 0.353228 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63831.6 LOAD: AVG 0.32893 MAX 0.346696 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63831.6 LDB: =============== DONE WITH MIGRATION ================ 63831.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45569000 -598.775 67.8688 253.498 67.8688 428.004 266.178 253.498 266.178 -83.2534 GPRESSURE: 45569000 -467.628 48.127 65.0297 -72.9966 321.968 252.619 24.8841 113.233 -92.6225 PRESSAVG: 45569000 22.9846 22.9684 -28.7356 22.9684 -14.9199 0.0394699 -28.7356 0.03947 -8.86637 GPRESSAVG: 45569000 23.3061 23.6792 -29.9371 23.2517 -14.9461 -0.763091 -29.4245 -0.904694 -7.60931 TIMING: 45569000 CPU: 63829.7, 0.00926179/step Wall: 63829.7, 0.00926179/step, 11.3997 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45569000 1941.8649 10455.2424 6777.4406 90.5397 -81474.7734 620.2508 0.0000 0.0000 24478.0703 -37111.3646 311.0705 -61589.4349 -36937.7227 310.0640 -84.6747 -79.4275 348852.3332 -0.2672 0.2502 PRESSURE: 45569500 -152.112 188.466 -36.9758 188.466 140.119 58.4118 -36.9758 58.4118 162.135 GPRESSURE: 45569500 -60.0895 126.211 -271.928 224.859 40.4165 37.0241 133.657 -25.8429 198.569 PRESSAVG: 45569500 -39.8152 -21.8367 -5.08899 -21.8367 -1.04886 66.5569 -5.08899 66.5569 13.6164 GPRESSAVG: 45569500 -38.8301 -22.221 -6.06645 -23.5701 -0.198484 65.4142 -4.43653 65.0166 13.0716 TIMING: 45569500 CPU: 63834.3, 0.0092098/step Wall: 63834.3, 0.0092098/step, 11.3345 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45569500 1871.6129 10370.9888 6875.8393 87.4802 -81334.4714 494.2375 0.0000 0.0000 24182.7537 -37451.5591 307.3176 -61634.3128 -37276.5544 309.8582 50.0474 59.6320 350969.8973 -9.0826 -8.6523 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: 45570000 637.343 -89.0146 -167.71 -89.0146 -330.849 -199.342 -167.71 -199.342 -15.988 GPRESSURE: 45570000 490.202 -132.863 -130.762 -167.505 -191.74 -120.776 -200.935 -224.035 35.4615 PRESSAVG: 45570000 -30.1323 60.7618 -49.4967 60.7618 13.7302 12.0408 -49.4967 12.0408 8.52365 GPRESSAVG: 45570000 -30.4639 62.003 -47.5191 61.6713 13.2359 13.054 -50.3972 12.8515 8.5599 TIMING: 45570000 CPU: 63838.9, 0.00924831/step Wall: 63838.9, 0.00924831/step, 11.3806 hours remaining, 3914.324219 MB of memory 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 1914.5625 10373.2030 6858.2814 95.4973 -81386.9934 567.9200 0.0000 0.0000 24380.8783 -37196.6508 309.8354 -61577.5292 -37008.6097 308.3057 96.8352 111.3077 350560.8476 -2.6261 -2.8894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45570000 PRESSURE: 45570500 61.2261 -68.584 41.4663 -68.584 39.4288 -25.7478 41.4663 -25.7478 144.399 GPRESSURE: 45570500 65.4029 -32.7423 15.0003 -157.132 170.741 -5.09079 -188.569 -116.608 89.2467 PRESSAVG: 45570500 19.9668 -27.098 -46.1015 -27.098 16.598 2.83182 -46.1015 2.83182 7.1373 GPRESSAVG: 45570500 20.4767 -28.3 -44.7011 -26.5627 15.7184 2.34192 -45.1823 3.59721 6.06154 TIMING: 45570500 CPU: 63843.5, 0.0092786/step Wall: 63843.5, 0.0092786/step, 11.4165 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45570500 1908.1966 10509.8326 6845.1503 91.1464 -81473.5727 567.7959 0.0000 0.0000 24337.6776 -37213.7734 309.2864 -61551.4510 -37045.8617 308.7729 81.6845 108.4637 349788.5721 14.5673 14.0855 LDB: ============= START OF LOAD BALANCING ============== 63846 LDB: ============== END OF LOAD BALANCING =============== 63846 LDB: =============== DONE WITH MIGRATION ================ 63846 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63846.4 LDB: Largest compute 3084 load 0.047741 is 14.5% of average load 0.328597 LDB: Average compute 0.011215 is 3.4% of average load 0.328597 LDB: TIME 63846.4 LOAD: AVG 0.328597 MAX 0.355069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63846.4 LOAD: AVG 0.328597 MAX 0.355069 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63846.4 LOAD: AVG 0.328597 MAX 0.346431 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63846.4 LDB: =============== DONE WITH MIGRATION ================ 63846.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45571000 270.122 -118.625 62.3972 -118.625 12.8636 29.5999 62.3972 29.5999 399.987 GPRESSURE: 45571000 202.801 -97.3578 13.0426 -254.229 132.717 -16.2348 13.6473 -34.6438 416.688 PRESSAVG: 45571000 5.50726 -18.8178 -16.2178 -18.8178 8.94543 8.83375 -16.2178 8.83375 -25.7855 GPRESSAVG: 45571000 5.63867 -17.7314 -16.8114 -18.2197 8.89623 9.21298 -16.3494 6.58844 -24.3674 TIMING: 45571000 CPU: 63848.2, 0.00928757/step Wall: 63848.2, 0.00928757/step, 11.4263 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45571000 1854.8289 10441.0694 6842.5218 96.7302 -81114.3292 587.0060 0.0000 0.0000 24436.9645 -36855.2084 310.5481 -61292.1729 -36675.8407 310.2027 227.6573 250.7356 350166.4593 -3.7776 -3.2775 PRESSURE: 45571500 -36.3866 301.814 -74.5257 301.814 302.736 173.497 -74.5257 173.497 -29.8295 GPRESSURE: 45571500 -33.4643 392.145 -6.95119 98.7062 357.16 192.042 -230.651 244.734 -27.734 PRESSAVG: 45571500 113.559 -91.6482 12.456 -91.6482 -76.4851 4.4746 12.456 4.4746 -1.43139 GPRESSAVG: 45571500 113.483 -92.4283 11.1798 -89.5825 -76.8271 3.6981 12.9926 3.43765 -1.85486 TIMING: 45571500 CPU: 63852.8, 0.00925011/step Wall: 63852.8, 0.00925011/step, 11.3789 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45571500 1929.2973 10517.4908 6866.0376 86.2649 -81374.4432 566.3384 0.0000 0.0000 24574.4176 -36834.5966 312.2949 -61409.0142 -36635.7234 311.1918 78.8401 98.6538 350374.7772 11.8809 11.6005 PRESSURE: 45572000 193.478 225.577 60.3489 225.577 156.225 -215.758 60.3489 -215.758 410.189 GPRESSURE: 45572000 174.761 236.204 -146.715 153.797 203.056 -60.4977 -134.841 -606.211 451.08 PRESSAVG: 45572000 9.88078 -28.0705 -2.14972 -28.0705 -13.8036 19.2743 -2.14972 19.2743 1.43622 GPRESSAVG: 45572000 8.52245 -27.5639 -2.23971 -28.1009 -13.9925 18.1638 -0.274666 18.6972 2.41247 TIMING: 45572000 CPU: 63857.4, 0.00924741/step Wall: 63857.4, 0.00924741/step, 11.3743 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45572000 1949.7316 10582.2132 6802.9072 107.1372 -81276.5497 688.5660 0.0000 0.0000 24498.1720 -36647.8225 311.3260 -61145.9945 -36470.4980 311.9811 253.2973 276.2990 350588.7521 -0.8289 -1.0192 LDB: ============= START OF LOAD BALANCING ============== 63860.8 LDB: ============== END OF LOAD BALANCING =============== 63860.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63860.8 LDB: ============= START OF LOAD BALANCING ============== 63861.2 LDB: Largest compute 1184 load 0.044137 is 13.4% of average load 0.329388 LDB: Average compute 0.011231 is 3.4% of average load 0.329388 LDB: TIME 63861.2 LOAD: AVG 0.329388 MAX 0.358848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63861.2 LOAD: AVG 0.329388 MAX 0.358848 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63861.2 LOAD: AVG 0.329388 MAX 0.347134 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63861.2 LDB: =============== DONE WITH MIGRATION ================ 63861.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45572500 -273.808 -230.987 -233.634 -230.987 308.905 86.1996 -233.634 86.1996 -200.175 GPRESSURE: 45572500 -281.89 -183.261 -187.688 -196.706 292.99 -53.6356 -262.848 139.045 -138.867 PRESSAVG: 45572500 57.5555 -53.41 46.5451 -53.41 -8.50908 24.6077 46.5451 24.6077 17.8256 GPRESSAVG: 45572500 56.412 -52.6193 48.4827 -52.4861 -6.93405 23.6769 44.2881 25.4995 17.9076 TIMING: 45572500 CPU: 63862.1, 0.00929163/step Wall: 63862.1, 0.00929163/step, 11.4274 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45572500 1888.6970 10452.1046 6863.8106 91.7358 -81614.0581 658.4401 0.0000 0.0000 24590.8546 -37068.4155 312.5038 -61659.2701 -36885.2041 310.9118 -55.0259 -42.5893 350992.9203 22.2907 22.4618 PRESSURE: 45573000 -11.7312 119.539 -1.51308 119.539 -583.143 208.147 -1.51308 208.147 -330.42 GPRESSURE: 45573000 -24.9861 18.3754 122.245 -52.9015 -511.749 210.262 -113.402 201.733 -319.342 PRESSAVG: 45573000 12.7631 34.4424 14.0039 34.4424 30.3004 -27.1725 14.0039 -27.1725 15.1903 GPRESSAVG: 45573000 13.8304 32.2974 12.0121 36.0108 29.2147 -27.6524 12.6306 -29.6352 15.9449 TIMING: 45573000 CPU: 63866.7, 0.00931838/step Wall: 63866.7, 0.00931838/step, 11.459 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45573000 1938.1132 10481.7679 6925.1869 114.5205 -81745.0537 810.3893 0.0000 0.0000 24462.0566 -37013.0193 310.8670 -61475.0759 -36824.6745 310.3790 -308.4313 -285.3587 351244.4520 19.4179 19.6633 PRESSURE: 45573500 -254.267 60.8103 -221.558 60.8103 -88.9647 -26.1599 -221.558 -26.1599 131.257 GPRESSURE: 45573500 -285.066 39.2282 -296.29 173.848 -42.5227 96.155 -173.241 -26.7175 157.777 PRESSAVG: 45573500 7.84503 7.69926 35.9707 7.69926 7.61699 44.1382 35.9707 44.1382 -14.7662 GPRESSAVG: 45573500 5.40657 6.7116 36.9033 7.28837 10.9634 43.3237 37.0094 43.6849 -14.416 TIMING: 45573500 CPU: 63871.4, 0.00935813/step Wall: 63871.4, 0.00935813/step, 11.5066 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45573500 1868.6982 10345.4817 6875.8336 94.7935 -81271.2754 549.9649 0.0000 0.0000 24384.5988 -37151.9047 309.8827 -61536.5035 -36965.1700 310.0715 -70.6580 -56.6039 351801.4500 0.2319 0.6513 LDB: ============= START OF LOAD BALANCING ============== 63875.7 LDB: ============== END OF LOAD BALANCING =============== 63875.7 LDB: =============== DONE WITH MIGRATION ================ 63875.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63876.1 LDB: Largest compute 454 load 0.043175 is 13.1% of average load 0.328950 LDB: Average compute 0.011215 is 3.4% of average load 0.328950 LDB: TIME 63876.1 LOAD: AVG 0.32895 MAX 0.35268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63876.1 LOAD: AVG 0.32895 MAX 0.35268 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63876.1 LOAD: AVG 0.32895 MAX 0.345942 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63876.1 LDB: =============== DONE WITH MIGRATION ================ 63876.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45574000 -421.348 -160.032 -43.8956 -160.032 260.717 412.245 -43.8956 412.245 -171.588 GPRESSURE: 45574000 -341.119 -96.1763 -121.198 -216.341 273.977 486.617 21.6101 319.95 -197.901 PRESSAVG: 45574000 -6.74219 17.8107 3.74404 17.8107 -7.38822 4.85662 3.74404 4.85662 -1.53205 GPRESSAVG: 45574000 -7.61333 19.9068 4.35237 14.5414 -7.15345 4.16352 4.42816 4.96103 -3.46944 TIMING: 45574000 CPU: 63876.1, 0.00929479/step Wall: 63876.1, 0.00929479/step, 11.4274 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45574000 1924.9162 10341.0415 6894.7510 96.7245 -81409.0552 606.3812 0.0000 0.0000 24161.0440 -37384.1968 307.0417 -61545.2408 -37207.7683 309.0306 -110.7394 -88.3477 351089.4796 -5.2208 -6.0787 PRESSURE: 45574500 -29.4096 -149.817 55.3381 -149.817 196.365 -134.748 55.3381 -134.748 3.62102 GPRESSURE: 45574500 59.839 -151.295 162.381 -107.409 176.677 -96.3069 -1.31623 -138.349 10.193 PRESSAVG: 45574500 -31.8392 -27.4655 47.0876 -27.4655 28.6129 22.6132 47.0876 22.6132 13.8275 GPRESSAVG: 45574500 -29.2367 -28.3001 47.3112 -24.7354 28.3418 23.0174 45.0576 24.8914 13.5635 TIMING: 45574500 CPU: 63880.7, 0.00930321/step Wall: 63880.7, 0.00930321/step, 11.4365 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45574500 1898.8225 10512.1529 6902.0422 93.6854 -81593.6598 666.0356 0.0000 0.0000 24327.4799 -37193.4414 309.1568 -61520.9213 -37014.6921 309.0792 56.8590 82.2364 350236.1436 3.5337 4.2229 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 -229.271 -210.544 64.6689 -210.544 501.677 -44.663 64.6689 -44.663 295.393 GPRESSURE: 45575000 -254.313 -73.6012 29.7983 -336.261 685.833 -11.423 191.154 -45.7059 150.521 PRESSAVG: 45575000 -6.92082 -5.29652 33.1901 -5.29652 -33.3826 33.9836 33.1901 33.9836 22.3307 GPRESSAVG: 45575000 -7.61528 -8.32015 32.7707 -3.90158 -35.4821 33.6152 32.6109 31.0567 24.8001 TIMING: 45575000 CPU: 63885.3, 0.00928592/step Wall: 63885.3, 0.00928592/step, 11.4139 hours remaining, 3914.324219 MB of memory 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 1879.1751 10443.0815 6901.5346 78.7305 -81404.9621 596.2944 0.0000 0.0000 24402.4237 -37103.7222 310.1092 -61506.1459 -36915.7913 310.4856 189.2664 194.0138 351760.0584 -5.9909 -6.0991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45575000 LDB: ============= START OF LOAD BALANCING ============== 63890.6 LDB: ============== END OF LOAD BALANCING =============== 63890.6 LDB: =============== DONE WITH MIGRATION ================ 63890.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63891 LDB: Largest compute 3084 load 0.044252 is 13.4% of average load 0.329058 LDB: Average compute 0.011205 is 3.4% of average load 0.329058 LDB: TIME 63891 LOAD: AVG 0.329058 MAX 0.356425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63891 LOAD: AVG 0.329058 MAX 0.356425 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63891 LOAD: AVG 0.329058 MAX 0.346941 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63891 LDB: =============== DONE WITH MIGRATION ================ 63891 Info: useSync: 1 useProxySync: 0 PRESSURE: 45575500 49.1012 50.1144 -94.6046 50.1144 101.189 225.476 -94.6046 225.476 98.7033 GPRESSURE: 45575500 37.7077 -180.55 -175.51 74.9155 236.987 287.06 -195.484 214.756 71.6447 PRESSAVG: 45575500 16.0938 18.2552 -8.09969 18.2552 29.1162 -63.6593 -8.09969 -63.6593 23.9781 GPRESSAVG: 45575500 14.3058 17.9738 -8.83498 17.1193 28.5246 -63.0953 -9.68222 -63.7254 24.0827 TIMING: 45575500 CPU: 63890, 0.00934671/step Wall: 63890, 0.00934671/step, 11.4874 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45575500 1913.1359 10323.8686 6859.7392 100.5250 -81265.6795 602.5469 0.0000 0.0000 24625.8832 -36839.9807 312.9489 -61465.8639 -36656.0693 310.8900 82.9977 115.4464 352115.8869 23.0627 22.3044 PRESSURE: 45576000 -7.62987 457.14 -25.0767 457.14 77.9488 -389.461 -25.0767 -389.461 -467.247 GPRESSURE: 45576000 -23.7528 500.292 -129.365 426.653 30.8266 -346.292 175.428 -415.193 -324.52 PRESSAVG: 45576000 -56.8935 49.2457 -17.9017 49.2457 59.6317 -26.6609 -17.9017 -26.6609 -2.60234 GPRESSAVG: 45576000 -57.8761 49.8967 -17.0627 48.6923 59.3543 -30.3938 -17.979 -25.4753 -1.36545 TIMING: 45576000 CPU: 63894.7, 0.00933695/step Wall: 63894.7, 0.00933695/step, 11.4741 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45576000 1885.8899 10370.7765 6855.5235 96.6437 -81689.1137 733.1028 0.0000 0.0000 24319.1485 -37428.0288 309.0509 -61747.1773 -37242.3010 309.3506 -132.3095 -105.8152 348778.3502 0.0453 0.0376 PRESSURE: 45576500 -93.3045 21.9711 -417.311 21.9711 -77.4198 -126.214 -417.311 -126.214 -63.1033 GPRESSURE: 45576500 -186.963 26.5607 -382.605 140.677 -34.7464 -108.744 -316.618 -25.5139 -9.53579 PRESSAVG: 45576500 -39.9504 24.9249 3.93894 24.9249 33.3977 -25.2625 3.93894 -25.2625 -3.8716 GPRESSAVG: 45576500 -41.0184 22.4163 5.09269 25.1325 32.0378 -25.0501 3.04807 -25.4056 -1.99967 TIMING: 45576500 CPU: 63899.3, 0.00931025/step Wall: 63899.3, 0.00931025/step, 11.44 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45576500 1899.8556 10477.3216 6850.4441 85.1974 -81506.5931 568.7820 0.0000 0.0000 24435.1963 -37189.7962 310.5257 -61624.9925 -37010.7003 309.3728 -77.9426 -77.0817 351101.1502 -3.4748 -3.6601 LDB: ============= START OF LOAD BALANCING ============== 63905.5 LDB: ============== END OF LOAD BALANCING =============== 63905.5 LDB: =============== DONE WITH MIGRATION ================ 63905.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63905.9 LDB: Largest compute 3083 load 0.042449 is 12.9% of average load 0.328357 LDB: Average compute 0.011193 is 3.4% of average load 0.328357 LDB: TIME 63905.9 LOAD: AVG 0.328357 MAX 0.357633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63905.9 LOAD: AVG 0.328357 MAX 0.357633 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63905.9 LOAD: AVG 0.328357 MAX 0.345623 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63905.9 LDB: =============== DONE WITH MIGRATION ================ 63905.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45577000 -161.944 -674.26 -84.4342 -674.26 178.492 257.876 -84.4342 257.876 101.314 GPRESSURE: 45577000 -96.0349 -495.235 -20.1469 -606.166 239.621 230.968 -29.8778 422.717 59.1862 PRESSAVG: 45577000 -16.741 -19.4805 -5.38823 -19.4805 -20.5897 59.5947 -5.38823 59.5947 3.98632 GPRESSAVG: 45577000 -17.0455 -17.0443 -5.41503 -20.4288 -20.4756 57.5556 -6.84206 61.0426 2.07242 TIMING: 45577000 CPU: 63904, 0.00936518/step Wall: 63904, 0.00936518/step, 11.5062 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45577000 1881.0904 10450.3119 6827.7862 85.9249 -81376.3876 683.4864 0.0000 0.0000 24394.5588 -37053.2290 310.0092 -61447.7878 -36887.5687 309.8244 39.2873 67.5908 351259.5547 -11.1148 -11.8162 PRESSURE: 45577500 54.9944 -38.1452 -146.355 -38.1452 -242.38 17.0455 -146.355 17.0455 405.556 GPRESSURE: 45577500 154.06 21.6762 -76.0993 -52.4176 -220.701 -204.913 -99.1481 -40.4112 307.163 PRESSAVG: 45577500 19.7466 8.35246 12.6383 8.35246 -47.0836 28.31 12.6383 28.31 20.0286 GPRESSAVG: 45577500 21.0782 6.26552 13.2368 8.1827 -47.5566 30.2526 12.8656 26.3581 20.2972 TIMING: 45577500 CPU: 63908.6, 0.00922461/step Wall: 63908.6, 0.00922461/step, 11.3322 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45577500 1889.2903 10354.4512 6925.3207 85.4101 -81547.3938 773.5711 0.0000 0.0000 24253.0942 -37266.2562 308.2115 -61519.3504 -37082.3035 309.6159 72.7234 80.1742 349029.2666 -2.4361 -2.0604 PRESSURE: 45578000 5.54369 -43.1506 245.626 -43.1506 2.64669 45.0432 245.626 45.0432 -138.81 GPRESSURE: 45578000 99.1444 -187.521 447.439 -99.1481 9.32181 19.3075 140.05 85.3782 -124.966 PRESSAVG: 45578000 40.7824 18.8985 -20.59 18.8985 -20.477 13.6868 -20.59 13.6868 4.91658 GPRESSAVG: 45578000 41.4112 18.0619 -21.3497 21.7353 -19.5614 14.5159 -20.0274 12.0758 5.27104 TIMING: 45578000 CPU: 63913.3, 0.009282/step Wall: 63913.3, 0.009282/step, 11.4014 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45578000 1874.2533 10384.0800 6907.0754 85.5719 -81236.0635 617.4118 0.0000 0.0000 24289.3742 -37078.2969 308.6725 -61367.6711 -36913.2069 309.3851 -43.5400 -5.4998 350784.8406 8.4073 9.0403 PRESSURE: 45578500 -10.5815 -197.471 4.86154 -197.471 -182.074 371.341 4.86154 371.341 -392.822 GPRESSURE: 45578500 -78.4049 -45.6918 238.079 -298.971 -126.288 234.993 53.8552 153.494 -278.691 PRESSAVG: 45578500 18.8257 -17.5494 42.8116 -17.5494 -7.23195 -5.04827 42.8116 -5.04827 22.0372 GPRESSAVG: 45578500 20.5953 -17.1455 43.397 -16.4306 -6.58946 -5.75909 42.9369 -5.41439 23.7079 TIMING: 45578500 CPU: 63917.9, 0.00928407/step Wall: 63917.9, 0.00928407/step, 11.4026 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45578500 1889.1192 10489.1991 6911.6989 80.5115 -81206.6607 540.3615 0.0000 0.0000 24442.9436 -36852.8267 310.6241 -61295.7703 -36671.2061 310.4180 -195.1589 -161.1281 350891.5388 11.2103 12.5713 LDB: ============= START OF LOAD BALANCING ============== 63920.4 LDB: ============== END OF LOAD BALANCING =============== 63920.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63920.4 LDB: ============= START OF LOAD BALANCING ============== 63920.8 LDB: Largest compute 3083 load 0.043663 is 13.3% of average load 0.328540 LDB: Average compute 0.011216 is 3.4% of average load 0.328540 LDB: TIME 63920.8 LOAD: AVG 0.32854 MAX 0.359716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63920.8 LOAD: AVG 0.32854 MAX 0.359716 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63920.8 LOAD: AVG 0.32854 MAX 0.346137 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63920.8 LDB: =============== DONE WITH MIGRATION ================ 63920.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45579000 -195.043 29.3688 -234.216 29.3688 168.525 -78.2626 -234.216 -78.2626 254.218 GPRESSURE: 45579000 -128.64 75.7736 -255.959 51.2727 214.637 -65.8712 -224.965 -23.0562 212.204 PRESSAVG: 45579000 45.8228 51.897 69.49 51.897 -27.4734 -5.16869 69.49 -5.16869 -13.4888 GPRESSAVG: 45579000 47.0899 52.9224 69.1347 50.0921 -26.4609 -4.88541 71.7689 -4.50817 -12.5313 TIMING: 45579000 CPU: 63922.6, 0.00926094/step Wall: 63922.6, 0.00926094/step, 11.3729 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45579000 1935.8243 10553.8662 6907.0598 97.8730 -81509.7070 659.1196 0.0000 0.0000 24280.3934 -37075.5706 308.5584 -61355.9640 -36903.3835 310.2942 75.9000 99.4003 350817.6673 1.6202 2.6992 PRESSURE: 45579500 133.334 -118.503 270.728 -118.503 -342.161 69.5807 270.728 69.5807 308.468 GPRESSURE: 45579500 -21.3335 -250.387 267.333 -121.548 -155.509 46.0313 88.8643 -79.6372 345.258 PRESSAVG: 45579500 -4.15161 16.6298 13.5172 16.6298 -19.7204 24.5691 13.5172 24.5691 -11.0626 GPRESSAVG: 45579500 -4.70685 16.7231 14.2994 14.6503 -19.3318 23.7584 13.0417 24.6807 -11.2243 TIMING: 45579500 CPU: 63927.2, 0.00926409/step Wall: 63927.2, 0.00926409/step, 11.3755 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45579500 1908.8642 10516.4588 6879.1384 83.7440 -81336.8954 486.1411 0.0000 0.0000 24352.3971 -37110.1519 309.4734 -61462.5489 -36933.1941 310.1626 33.2135 56.1387 349487.9525 -11.6449 -11.7543 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 -155.226 -67.7767 -138.281 -67.7767 -91.0396 352.648 -138.281 352.648 -783.408 GPRESSURE: 45580000 -191.514 -188.727 -106.219 30.4948 -14.4905 239.618 -142.872 221.887 -665.785 PRESSAVG: 45580000 22.2865 1.48377 -28.5454 1.48377 -50.8719 47.5841 -28.5454 47.5841 -14.1494 GPRESSAVG: 45580000 22.832 -0.13605 -27.2641 2.37742 -51.0497 46.7007 -28.7035 48.0087 -14.2441 TIMING: 45580000 CPU: 63931.8, 0.00930024/step Wall: 63931.8, 0.00930024/step, 11.4186 hours remaining, 3914.324219 MB of memory 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 1914.7862 10510.3536 6933.1714 106.5301 -81128.0091 519.1482 0.0000 0.0000 24480.5400 -36663.4796 311.1019 -61144.0196 -36479.7037 311.0545 -343.2248 -290.5966 350384.1553 -14.2449 -14.1539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45580000 LDB: ============= START OF LOAD BALANCING ============== 63935.2 LDB: ============== END OF LOAD BALANCING =============== 63935.2 LDB: =============== DONE WITH MIGRATION ================ 63935.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63935.6 LDB: Largest compute 1382 load 0.042306 is 12.9% of average load 0.327588 LDB: Average compute 0.011193 is 3.4% of average load 0.327588 LDB: TIME 63935.6 LOAD: AVG 0.327588 MAX 0.358119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63935.6 LOAD: AVG 0.327588 MAX 0.358119 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63935.6 LOAD: AVG 0.327588 MAX 0.345043 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63935.6 LDB: =============== DONE WITH MIGRATION ================ 63935.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45580500 130.734 30.6252 36.193 30.6252 -1.5013 62.1469 36.193 62.1469 426.494 GPRESSURE: 45580500 93.2561 47.6065 -4.06789 158.772 79.4985 45.2473 156.191 138.662 461.07 PRESSAVG: 45580500 -5.08228 7.69287 -27.3897 7.69287 -0.477472 10.6197 -27.3897 10.6197 -24.9324 GPRESSAVG: 45580500 -5.6514 7.84839 -29.4262 7.72773 1.76095 10.0373 -28.3451 10.7082 -24.9739 TIMING: 45580500 CPU: 63936.5, 0.00929626/step Wall: 63936.5, 0.00929626/step, 11.4124 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45580500 1821.5795 10457.5795 6862.5555 84.3746 -81366.0179 613.5253 0.0000 0.0000 24524.1010 -37002.3024 311.6555 -61526.4035 -36828.4954 311.2485 185.2420 211.2750 350848.0261 -10.1640 -9.6215 PRESSURE: 45581000 -127.151 86.2694 110.097 86.2694 474.204 -113.979 110.097 -113.979 225.118 GPRESSURE: 45581000 -80.1582 40.6017 183.255 88.8821 478.501 -195.898 -30.9895 -39.7374 256.819 PRESSAVG: 45581000 0.294961 -27.7827 51.261 -27.7827 -16.6233 32.0908 51.261 32.0908 24.0522 GPRESSAVG: 45581000 -0.124487 -28.946 49.816 -26.2594 -16.107 34.5426 52.6913 31.5709 24.9659 TIMING: 45581000 CPU: 63941.1, 0.00918541/step Wall: 63941.1, 0.00918542/step, 11.2751 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45581000 1858.9442 10299.1521 6904.7189 90.7187 -81542.9765 705.5632 0.0000 0.0000 24366.9586 -37316.9208 309.6585 -61683.8794 -37139.7160 309.2768 190.7238 218.3873 350354.7049 2.5746 2.9115 PRESSURE: 45581500 257.533 -60.2533 -54.3218 -60.2533 -130.637 -236.203 -54.3218 -236.203 42.0795 GPRESSURE: 45581500 255.974 -164.777 81.9254 121.268 -6.20737 -361.956 76.2523 -278.868 -64.9921 PRESSAVG: 45581500 -59.2925 -35.2483 15.949 -35.2483 38.7521 21.6848 15.949 21.6848 4.57931 GPRESSAVG: 45581500 -58.5968 -35.5766 15.7432 -37.6702 39.7651 21.8424 13.2179 22.3883 5.4226 TIMING: 45581500 CPU: 63945.7, 0.00917023/step Wall: 63945.7, 0.00917023/step, 11.2552 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45581500 1901.3413 10523.6102 6879.8630 94.7252 -81644.1262 841.9806 0.0000 0.0000 24349.0467 -37053.5591 309.4309 -61402.6059 -36882.9496 309.3269 56.3252 61.5916 350160.7470 -5.3204 -4.4697 LDB: ============= START OF LOAD BALANCING ============== 63950 LDB: ============== END OF LOAD BALANCING =============== 63950 LDB: =============== DONE WITH MIGRATION ================ 63950 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63950.3 LDB: Largest compute 3020 load 0.042800 is 13.1% of average load 0.327218 LDB: Average compute 0.011166 is 3.4% of average load 0.327218 LDB: TIME 63950.3 LOAD: AVG 0.327218 MAX 0.356247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63950.3 LOAD: AVG 0.327218 MAX 0.356247 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63950.3 LOAD: AVG 0.327218 MAX 0.344557 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63950.3 LDB: =============== DONE WITH MIGRATION ================ 63950.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45582000 80.7877 -209.766 61.8685 -209.766 -623.172 -36.4238 61.8685 -36.4238 -370.505 GPRESSURE: 45582000 37.7767 -111.219 25.6432 -329.626 -474.72 -200.096 149.102 25.9674 -403.945 PRESSAVG: 45582000 34.4636 -36.5679 -14.6911 -36.5679 -38.1794 21.2205 -14.6911 21.2205 -6.39885 GPRESSAVG: 45582000 31.7585 -34.5335 -14.3946 -37.0945 -35.6031 22.9544 -15.9434 21.7312 -5.31889 TIMING: 45582000 CPU: 63950.3, 0.00923631/step Wall: 63950.3, 0.00923631/step, 11.335 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45582000 1880.3532 10517.7452 6869.6610 89.4159 -81228.7408 488.8479 0.0000 0.0000 24589.6058 -36793.1117 312.4879 -61382.7175 -36607.5744 310.7718 -304.2961 -280.2960 351869.5932 -3.3715 -3.0545 PRESSURE: 45582500 -132.91 -299.841 333.94 -299.841 506.429 83.8472 333.94 83.8472 -718.047 GPRESSURE: 45582500 -135.851 -228.974 364.285 -429.544 351.715 53.7827 176.093 59.3074 -482.906 PRESSAVG: 45582500 -54.1062 58.5557 26.233 58.5557 65.6004 15.3716 26.233 15.3716 22.247 GPRESSAVG: 45582500 -53.3769 56.7424 26.6345 59.3451 64.0937 14.0346 26.279 16.9244 21.3204 TIMING: 45582500 CPU: 63954.9, 0.00925521/step Wall: 63954.9, 0.00925521/step, 11.3569 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45582500 1898.6328 10551.3947 6894.7424 94.7573 -81131.4360 490.7329 0.0000 0.0000 24511.9745 -36689.2014 311.5014 -61201.1759 -36512.8248 312.1914 -114.8428 -89.0139 351542.1533 11.2471 10.6791 PRESSURE: 45583000 910.141 -447.663 -163.973 -447.663 184.854 -318.482 -163.973 -318.482 447.123 GPRESSURE: 45583000 924.372 -250.41 -38.7043 -354.353 166.895 -322.792 -366.687 -310.218 482.335 PRESSAVG: 45583000 -19.1864 -22.2986 15.0853 -22.2986 12.7394 -12.4708 15.0853 -12.4708 7.96926 GPRESSAVG: 45583000 -19.7676 -21.3805 16.0568 -23.7039 13.2499 -9.84061 14.4402 -15.3184 8.40762 TIMING: 45583000 CPU: 63959.5, 0.0092663/step Wall: 63959.5, 0.0092663/step, 11.3692 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45583000 1857.3007 10473.6396 6918.3180 101.7810 -81820.9155 907.5764 0.0000 0.0000 24414.2757 -37148.0240 310.2598 -61562.2998 -36969.6782 311.0814 514.0396 524.5340 349488.3421 0.5074 0.6300 LDB: ============= START OF LOAD BALANCING ============== 63964.8 LDB: ============== END OF LOAD BALANCING =============== 63964.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63964.8 LDB: ============= START OF LOAD BALANCING ============== 63965.2 LDB: Largest compute 1040 load 0.040279 is 12.3% of average load 0.328383 LDB: Average compute 0.011215 is 3.4% of average load 0.328383 LDB: TIME 63965.2 LOAD: AVG 0.328383 MAX 0.357931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63965.2 LOAD: AVG 0.328383 MAX 0.357931 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63965.2 LOAD: AVG 0.328383 MAX 0.345428 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63965.2 LDB: =============== DONE WITH MIGRATION ================ 63965.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45583500 7.6725 39.6402 41.8729 39.6402 -490 -385.056 41.8729 -385.056 -515.273 GPRESSURE: 45583500 -104.932 -219.936 -51.5486 121.242 -384.113 -403.48 -39.109 -354.78 -454.416 PRESSAVG: 45583500 -7.21227 -0.704805 -5.85498 -0.704805 -9.6684 40.2717 -5.85498 40.2717 5.83971 GPRESSAVG: 45583500 -6.8746 -0.779561 -6.68272 2.02561 -7.49619 38.0438 -5.26818 42.1021 4.33877 TIMING: 45583500 CPU: 63964.2, 0.00929576/step Wall: 63964.2, 0.00929576/step, 11.4041 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45583500 1922.2483 10405.6643 6868.0179 91.9472 -81255.2169 485.8053 0.0000 0.0000 24505.2229 -36976.3110 311.4156 -61481.5339 -36799.4699 310.0931 -332.5338 -314.4868 351201.4071 -3.6803 -3.3440 PRESSURE: 45584000 329.27 -148.591 4.13408 -148.591 36.8383 389.024 4.13408 389.024 -364.137 GPRESSURE: 45584000 288.429 -299.916 -95.1452 -224.382 5.61471 435.807 39.8211 266.668 -226.937 PRESSAVG: 45584000 -28.5887 -40.4052 -7.17046 -40.4052 17.573 6.47049 -7.17046 6.47049 -1.8739 GPRESSAVG: 45584000 -28.9039 -38.5489 -7.29894 -40.6804 18.9672 4.87181 -6.43597 7.06224 -2.91999 TIMING: 45584000 CPU: 63968.8, 0.00921003/step Wall: 63968.8, 0.00921003/step, 11.2976 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45584000 1920.8512 10458.5425 6892.4004 92.4861 -81506.3252 787.8801 0.0000 0.0000 24648.4916 -36705.6734 313.2362 -61354.1650 -36515.0435 311.6911 0.6571 22.3687 351529.8839 -4.2965 -4.2855 PRESSURE: 45584500 2.92937 -260.78 247.212 -260.78 397.718 247.927 247.212 247.927 636.071 GPRESSURE: 45584500 78.1838 -272.761 120.956 -214.643 371.316 326.671 209.373 199.676 622.655 PRESSAVG: 45584500 -50.0541 -96.6108 -1.27938 -96.6108 51.0529 53.0482 -1.27938 53.0482 -29.5227 GPRESSAVG: 45584500 -48.5254 -93.6501 0.0262994 -95.5142 50.0602 53.7401 -2.30563 52.9925 -28.5311 TIMING: 45584500 CPU: 63973.4, 0.00923608/step Wall: 63973.4, 0.00923608/step, 11.3283 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45584500 1865.0786 10495.6314 6925.6308 100.3083 -81136.6747 555.0809 0.0000 0.0000 24523.1650 -36671.7796 311.6436 -61194.9446 -36492.9052 311.9726 345.5729 357.3849 350973.2400 -9.5079 -8.9988 LDB: ============= START OF LOAD BALANCING ============== 63979.6 LDB: ============== END OF LOAD BALANCING =============== 63979.6 LDB: =============== DONE WITH MIGRATION ================ 63979.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63979.9 LDB: Largest compute 166 load 0.041876 is 12.8% of average load 0.327974 LDB: Average compute 0.011218 is 3.4% of average load 0.327974 LDB: TIME 63979.9 LOAD: AVG 0.327974 MAX 0.353298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63979.9 LOAD: AVG 0.327974 MAX 0.353298 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63979.9 LOAD: AVG 0.327974 MAX 0.344666 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63979.9 LDB: =============== DONE WITH MIGRATION ================ 63979.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45585000 WRITING COORDINATES TO RESTART FILE AT STEP 45585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45585000 -63.0162 -35.7332 126.909 -35.7332 333.543 38.616 126.909 38.616 -138.693 GPRESSURE: 45585000 -75.2099 -21.1866 241.216 7.74811 334.202 -85.516 204.891 73.7528 -53.165 PRESSAVG: 45585000 -60.0969 -12.1887 32.2235 -12.1887 65.8579 33.9278 32.2235 33.9278 15.6991 GPRESSAVG: 45585000 -60.4688 -15.5075 33.5465 -11.8832 66.4619 35.2028 31.4001 33.8551 14.4767 TIMING: 45585000 CPU: 63978.1, 0.00930202/step Wall: 63978.1, 0.00930202/step, 11.4079 hours remaining, 3914.324219 MB of memory 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 2031.3655 10583.1342 6954.7283 83.6661 -81506.5920 625.4456 0.0000 0.0000 24549.3839 -36678.8683 311.9768 -61228.2522 -36503.6786 311.7907 43.9446 68.6092 349414.9048 7.1534 6.8233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45585000 PRESSURE: 45585500 -543.858 154.988 92.9428 154.988 -418.509 161.858 92.9428 161.858 -1020.48 GPRESSURE: 45585500 -651.862 221.913 95.4711 -99.7087 -369.162 36.2018 -47.9088 97.2098 -962.912 PRESSAVG: 45585500 -75.1822 11.2649 57.0954 11.2649 41.1794 -17.0773 57.0954 -17.0773 14.4318 GPRESSAVG: 45585500 -74.0637 12.6604 55.2776 12.2218 42.4512 -17.009 58.2757 -18.3398 15.5413 TIMING: 45585500 CPU: 63982.7, 0.00920823/step Wall: 63982.7, 0.00920823/step, 11.2916 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45585500 1961.2703 10502.3726 6892.5980 84.3289 -81362.9526 408.0513 0.0000 0.0000 24481.4046 -37032.9270 311.1129 -61514.3316 -36849.7047 311.9837 -660.9484 -661.3120 351582.6623 -6.5237 -5.3570 PRESSURE: 45586000 487.816 -104.161 -123.328 -104.161 -142.52 -351.507 -123.328 -351.507 364.389 GPRESSURE: 45586000 462.868 14.5126 -17.0401 -156.243 -4.3822 -210.39 -238.32 -303.068 330.815 PRESSAVG: 45586000 -29.0937 10.1743 11.5126 10.1743 14.7663 -28.3421 11.5126 -28.3421 -6.61842 GPRESSAVG: 45586000 -29.1104 7.84259 12.5045 12.213 16.7293 -28.7886 11.0057 -27.4703 -6.56779 TIMING: 45586000 CPU: 63987.3, 0.00920872/step Wall: 63987.3, 0.00920872/step, 11.2909 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45586000 1886.2179 10515.0868 6847.9247 101.4202 -81548.9635 708.8432 0.0000 0.0000 24388.5960 -37100.8746 309.9335 -61489.4706 -36926.4618 310.7520 236.5616 263.1003 348892.5823 -6.9819 -6.3163 PRESSURE: 45586500 28.5472 260.065 -282.727 260.065 -172.185 248.584 -282.727 248.584 -61.8698 GPRESSURE: 45586500 200.153 420.785 -258.644 175.188 -99.0364 232.942 -397.704 140.318 -222.623 PRESSAVG: 45586500 43.3036 30.5624 3.67197 30.5624 -87.271 -12.4217 3.67197 -12.4217 -6.60218 GPRESSAVG: 45586500 43.4154 30.2435 3.34727 29.73 -86.4896 -12.8433 3.65968 -11.8533 -7.76841 TIMING: 45586500 CPU: 63991.9, 0.00922453/step Wall: 63991.9, 0.00922453/step, 11.309 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45586500 1942.7480 10540.6508 6870.4738 92.4015 -81412.8332 565.2796 0.0000 0.0000 24431.7901 -36969.4894 310.4824 -61401.2795 -36784.2033 310.1376 -68.5025 -40.5022 349865.6130 -16.8565 -16.9475 LDB: ============= START OF LOAD BALANCING ============== 63994.3 LDB: ============== END OF LOAD BALANCING =============== 63994.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63994.3 LDB: ============= START OF LOAD BALANCING ============== 63994.7 LDB: Largest compute 3083 load 0.043733 is 13.2% of average load 0.330527 LDB: Average compute 0.011243 is 3.4% of average load 0.330527 LDB: TIME 63994.7 LOAD: AVG 0.330527 MAX 0.352358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 63994.7 LOAD: AVG 0.330527 MAX 0.352358 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 63994.7 LOAD: AVG 0.330527 MAX 0.348405 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 63994.7 LDB: =============== DONE WITH MIGRATION ================ 63994.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45587000 499.615 -173.101 -343.89 -173.101 -36.2309 253.969 -343.89 253.969 536.242 GPRESSURE: 45587000 566.272 -147.263 -411.534 -156.058 94.8243 404.199 -88.5437 261.791 400.04 PRESSAVG: 45587000 -12.8151 -4.03428 -35.8048 -4.03428 -54.5223 -12.9059 -35.8048 -12.9059 -20.6607 GPRESSAVG: 45587000 -12.8761 -4.08643 -35.9069 -2.80788 -56.0578 -12.1563 -34.4926 -17.0786 -21.1795 TIMING: 45587000 CPU: 63996.5, 0.00922129/step Wall: 63996.5, 0.00922129/step, 11.3038 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45587000 1941.9717 10390.9053 6836.5752 95.8554 -81650.2413 860.1843 0.0000 0.0000 24365.2730 -37159.4764 309.6371 -61524.7494 -36987.4062 310.5301 333.2089 353.7119 349370.7395 -29.3327 -30.0378 PRESSURE: 45587500 34.3087 317.68 243.417 317.68 -172.462 -342.597 243.417 -342.597 -123.116 GPRESSURE: 45587500 36.0388 169.338 254.476 511.557 -195.985 -141.607 216.224 -378.845 -168.976 PRESSAVG: 45587500 5.45609 -0.460508 0.436511 -0.460508 -5.62766 19.5003 0.436511 19.5003 17.3902 GPRESSAVG: 45587500 5.06804 -3.91165 0.400083 0.150493 -5.37531 20.4096 2.55826 19.7185 18.6713 TIMING: 45587500 CPU: 64001.1, 0.00922459/step Wall: 64001.1, 0.00922459/step, 11.3065 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45587500 1926.9643 10528.2366 6838.4852 96.0551 -81264.8890 380.3917 0.0000 0.0000 24595.5056 -36899.2506 312.5629 -61494.7562 -36717.0799 311.3099 -87.0897 -109.6408 350359.1969 5.7395 6.1214 PRESSURE: 45588000 12.9578 -133.718 -255.063 -133.718 -683.278 40.843 -255.063 40.843 -52.9327 GPRESSURE: 45588000 12.0802 -27.0164 -257.247 -226.117 -530.402 -0.29944 -111.161 77.3229 -104.219 PRESSAVG: 45588000 45.6038 -51.5754 26.8259 -51.5754 -48.836 -4.01573 26.8259 -4.01573 15.4898 GPRESSAVG: 45588000 46.9002 -52.4974 28.4739 -49.6278 -48.6955 -4.96176 26.8379 -4.88636 15.0969 TIMING: 45588000 CPU: 64005.7, 0.00918782/step Wall: 64005.7, 0.00918782/step, 11.2602 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45588000 1918.9829 10388.3037 6840.2133 96.2044 -81423.9987 660.1086 0.0000 0.0000 24219.2466 -37300.9391 307.7813 -61520.1857 -37117.1349 310.5664 -241.0842 -207.5137 350407.0104 4.0859 4.4339 LDB: ============= START OF LOAD BALANCING ============== 64009.1 LDB: ============== END OF LOAD BALANCING =============== 64009.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64009.1 LDB: ============= START OF LOAD BALANCING ============== 64009.5 LDB: Largest compute 454 load 0.043627 is 13.3% of average load 0.328976 LDB: Average compute 0.011229 is 3.4% of average load 0.328976 LDB: TIME 64009.5 LOAD: AVG 0.328976 MAX 0.352237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64009.5 LOAD: AVG 0.328976 MAX 0.352237 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64009.5 LOAD: AVG 0.328976 MAX 0.346865 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64009.5 LDB: =============== DONE WITH MIGRATION ================ 64009.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45588500 221 -27.4067 -101.432 -27.4067 65.6594 -214.128 -101.432 -214.128 -439.482 GPRESSURE: 45588500 51.587 -121.489 -42.64 -124.883 193.035 -124.141 -224.325 -243.907 -321.676 PRESSAVG: 45588500 -3.85647 -8.44969 -18.0081 -8.44969 6.3908 -14.4188 -18.0081 -14.4188 -0.592607 GPRESSAVG: 45588500 -3.94032 -8.48829 -19.3664 -7.88104 6.62416 -14.3036 -20.5644 -14.5588 -1.9861 TIMING: 45588500 CPU: 64010.4, 0.00931874/step Wall: 64010.4, 0.00931874/step, 11.4193 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45588500 1937.5055 10466.9169 6829.5986 83.8841 -81284.7483 545.6053 0.0000 0.0000 24230.3019 -37190.9361 307.9218 -61421.2380 -37022.8355 309.2766 -50.9410 -25.6845 348440.2257 0.6472 0.2326 PRESSURE: 45589000 183.082 -193.701 -27.9453 -193.701 -255.463 37.4352 -27.9453 37.4352 109.015 GPRESSURE: 45589000 203.683 -266.187 -90.3297 -201.833 -90.2529 45.9727 33.1981 -45.2119 35.2409 PRESSAVG: 45589000 3.49949 -8.69907 3.02992 -8.69907 4.62896 5.13128 3.02992 5.13128 21.9751 GPRESSAVG: 45589000 1.97716 -10.1202 3.06461 -9.95678 4.33585 5.05491 4.41886 4.2446 21.8083 TIMING: 45589000 CPU: 64015, 0.0092821/step Wall: 64015, 0.0092821/step, 11.3731 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45589000 1926.6930 10458.1595 6853.3815 89.6866 -81413.0757 659.6350 0.0000 0.0000 24577.6935 -36847.8266 312.3365 -61425.5201 -36676.9716 311.1042 12.2112 49.5570 349206.2032 10.0345 9.3738 PRESSURE: 45589500 108.624 179.086 -4.52554 179.086 234.621 -112.993 -4.52554 -112.993 642.503 GPRESSURE: 45589500 195.513 95.9929 -10.4257 173.664 187.729 -118.613 -4.61531 -132.12 609.57 PRESSAVG: 45589500 36.1359 14.3443 3.27 14.3443 -15.6161 -2.18434 3.27 -2.18434 -11.0135 GPRESSAVG: 45589500 37.6494 16.3739 4.31061 13.9097 -14.5727 -1.49028 4.48605 -3.35262 -11.861 TIMING: 45589500 CPU: 64019.6, 0.00924447/step Wall: 64019.6, 0.00924447/step, 11.3258 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45589500 1856.7614 10493.5133 6912.8946 96.4329 -81656.1122 712.3005 0.0000 0.0000 24572.4135 -37011.7961 312.2694 -61584.2096 -36834.7518 311.3086 328.5827 330.9374 348945.0213 3.1688 3.7386 LDB: ============= START OF LOAD BALANCING ============== 64023.9 LDB: ============== END OF LOAD BALANCING =============== 64023.9 LDB: =============== DONE WITH MIGRATION ================ 64023.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64024.3 LDB: Largest compute 216 load 0.042474 is 12.9% of average load 0.329298 LDB: Average compute 0.011244 is 3.4% of average load 0.329298 LDB: TIME 64024.3 LOAD: AVG 0.329298 MAX 0.356282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64024.3 LOAD: AVG 0.329298 MAX 0.356282 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64024.3 LOAD: AVG 0.329298 MAX 0.346847 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64024.3 LDB: =============== DONE WITH MIGRATION ================ 64024.3 Info: useSync: 1 useProxySync: 0 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 282.087 52.1041 -78.8569 52.1041 42.4675 -60.219 -78.8569 -60.219 335.247 GPRESSURE: 45590000 210.962 -85.221 -53.7866 180.627 201.319 5.32895 -253.518 -154.639 286.996 PRESSAVG: 45590000 -20.3952 27.441 24.5436 27.441 -13.59 -5.3059 24.5436 -5.3059 16.2353 GPRESSAVG: 45590000 -20.4541 26.2834 24.0446 26.4845 -12.7728 -5.21217 24.2448 -3.59191 17.8034 TIMING: 45590000 CPU: 64024.3, 0.0093145/step Wall: 64024.3, 0.0093145/step, 11.4103 hours remaining, 3914.324219 MB of memory 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 1936.4927 10483.5098 6841.9632 90.1479 -81111.6914 420.4823 0.0000 0.0000 24468.7847 -36870.3107 310.9525 -61339.0955 -36695.6516 311.2607 219.9340 233.0922 349722.5205 -5.9166 -5.1412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45590000 PRESSURE: 45590500 53.1845 -418.323 -68.9445 -418.323 -542.048 523.161 -68.9445 523.161 -559.813 GPRESSURE: 45590500 19.4271 -361.395 -20.3195 -357.208 -453.565 558.563 11.3221 332.565 -589.627 PRESSAVG: 45590500 27.9628 16.9758 38.8513 16.9758 22.0189 45.8211 38.8513 45.8211 -21.5078 GPRESSAVG: 45590500 27.6245 15.4744 39.7258 16.093 24.9629 45.5668 37.6536 47.2394 -20.2078 TIMING: 45590500 CPU: 64028.9, 0.00926479/step Wall: 64028.9, 0.00926479/step, 11.3481 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45590500 1882.6886 10570.4535 6874.6386 81.0560 -81097.1349 270.1109 0.0000 0.0000 24613.2296 -36804.9576 312.7881 -61418.1872 -36626.1741 311.7428 -349.5590 -341.2552 350596.8392 9.4913 10.7932 PRESSURE: 45591000 173.709 294.533 -170.429 294.533 101.854 51.5849 -170.429 51.5849 -139.93 GPRESSURE: 45591000 44.2961 314.423 -77.6004 395.705 151.008 115.785 -356.017 87.9937 -66.8641 PRESSAVG: 45591000 -26.4112 15.4158 0.51241 15.4158 -40.9931 -20.8993 0.51241 -20.8993 12.052 GPRESSAVG: 45591000 -27.0761 15.9683 0.241391 15.1199 -40.8051 -20.929 0.924001 -21.5112 12.5944 TIMING: 45591000 CPU: 64033.5, 0.00921782/step Wall: 64033.5, 0.00921782/step, 11.2893 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45591000 1947.4428 10367.2270 6847.0307 100.3168 -81416.9343 544.7812 0.0000 0.0000 24391.0755 -37219.0603 309.9650 -61610.1357 -37035.0863 311.2070 45.2109 42.8132 350359.6897 -18.4508 -18.4290 LDB: ============= START OF LOAD BALANCING ============== 64038.8 LDB: ============== END OF LOAD BALANCING =============== 64038.8 LDB: =============== DONE WITH MIGRATION ================ 64038.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64039.1 LDB: Largest compute 666 load 0.045743 is 13.8% of average load 0.330378 LDB: Average compute 0.011275 is 3.4% of average load 0.330378 LDB: TIME 64039.1 LOAD: AVG 0.330378 MAX 0.361526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64039.1 LOAD: AVG 0.330378 MAX 0.361526 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64039.1 LOAD: AVG 0.330378 MAX 0.348145 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64039.1 LDB: =============== DONE WITH MIGRATION ================ 64039.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45591500 -156.277 -99.7052 149.425 -99.7052 -429.084 120.554 149.425 120.554 -218.769 GPRESSURE: 45591500 -191.027 18.4239 218.016 -33.192 -421.208 -13.6237 -67.386 -62.8642 -166.733 PRESSAVG: 45591500 65.5365 12.6549 40.4184 12.6549 10.4906 -64.5081 40.4184 -64.5081 3.19511 GPRESSAVG: 45591500 64.2112 11.8781 41.1327 15.9572 11.9894 -62.8144 39.6454 -64.8395 3.17067 TIMING: 45591500 CPU: 64038.2, 0.00930392/step Wall: 64038.2, 0.00930392/step, 11.3934 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45591500 1886.8912 10340.5668 6917.7706 82.1543 -81362.2476 444.3041 0.0000 0.0000 24283.8227 -37406.7378 308.6020 -61690.5606 -37226.4144 310.1552 -268.0436 -259.6561 349508.0890 26.4074 26.4571 PRESSURE: 45592000 445.256 -45.2147 302.293 -45.2147 247.764 -189.728 302.293 -189.728 222.861 GPRESSURE: 45592000 535.394 48.9845 181.656 22.5076 250.063 -232.412 276.98 -1.24631 209.308 PRESSAVG: 45592000 45.2737 -10.798 -13.7713 -10.798 10.5726 -68.6186 -13.7713 -68.6186 -3.08837 GPRESSAVG: 45592000 47.5051 -10.2357 -15.1454 -12.2305 10.9403 -69.9169 -11.0414 -66.962 -4.21198 TIMING: 45592000 CPU: 64042.8, 0.00924494/step Wall: 64042.8, 0.00924494/step, 11.3199 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45592000 1899.8413 10418.0337 6897.0986 82.9916 -81811.5119 673.8411 0.0000 0.0000 24325.6579 -37514.0476 309.1336 -61839.7055 -37336.0403 308.9482 305.2936 331.5886 348839.0894 17.5860 18.0778 PRESSURE: 45592500 -291.122 17.5925 27.772 17.5925 -450.83 13.338 27.772 13.338 -416.703 GPRESSURE: 45592500 -145.001 107.634 125.752 40.6712 -555.063 32.5806 -123.052 85.1264 -317.317 PRESSAVG: 45592500 26.9096 -13.1101 31.3216 -13.1101 -79.0745 51.6256 31.3216 51.6256 -47.1481 GPRESSAVG: 45592500 25.7299 -12.2827 30.2604 -11.974 -78.0078 52.7767 29.8349 49.6867 -46.2544 TIMING: 45592500 CPU: 64047.4, 0.00923546/step Wall: 64047.4, 0.00923546/step, 11.307 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45592500 1915.3165 10291.1541 6897.0058 95.7904 -81385.7520 377.8123 0.0000 0.0000 24298.5536 -37510.1192 308.7892 -61808.6728 -37347.0134 308.3227 -386.2180 -339.1267 348738.5356 -33.1043 -32.8441 LDB: ============= START OF LOAD BALANCING ============== 64053.6 LDB: ============== END OF LOAD BALANCING =============== 64053.6 LDB: =============== DONE WITH MIGRATION ================ 64053.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64053.9 LDB: Largest compute 216 load 0.044204 is 13.5% of average load 0.327981 LDB: Average compute 0.011244 is 3.4% of average load 0.327981 LDB: TIME 64053.9 LOAD: AVG 0.327981 MAX 0.353594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64053.9 LOAD: AVG 0.327981 MAX 0.353594 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64053.9 LOAD: AVG 0.327981 MAX 0.345289 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64053.9 LDB: =============== DONE WITH MIGRATION ================ 64053.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45593000 -135.166 416.94 -3.54212 416.94 405.772 -48.6067 -3.54212 -48.6067 -27.181 GPRESSURE: 45593000 11.5492 431.652 -202.57 341.033 470.403 33.6411 -103.753 -145.636 -242.759 PRESSAVG: 45593000 103.86 39.3842 50.5958 39.3842 -23.8855 -4.96291 50.5958 -4.96291 2.83291 GPRESSAVG: 45593000 105.872 39.4243 52.2096 38.0935 -25.14 -5.92607 49.7266 -4.08034 3.79345 TIMING: 45593000 CPU: 64052, 0.0092268/step Wall: 64052, 0.0092268/step, 11.2951 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45593000 1885.9022 10490.2466 6901.4570 83.1425 -81590.8447 513.7593 0.0000 0.0000 24399.8121 -37316.5249 310.0760 -61716.3370 -37135.0461 310.0708 81.1418 79.7309 349608.8227 27.6024 28.1753 PRESSURE: 45593500 87.9084 230.289 -361.726 230.289 -413.574 -306.535 -361.726 -306.535 -607.807 GPRESSURE: 45593500 -67.2031 225.543 -351.547 182.533 -359.7 -377.5 -449.655 -164.455 -405.498 PRESSAVG: 45593500 -18.727 25.7188 17.4589 25.7188 -1.55726 12.6586 17.4589 12.6586 -9.68189 GPRESSAVG: 45593500 -18.5408 23.8616 17.5902 26.3617 -0.969751 12.9997 16.4947 13.366 -9.22198 TIMING: 45593500 CPU: 64056.6, 0.00920915/step Wall: 64056.6, 0.00920915/step, 11.2723 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45593500 1834.4564 10422.8012 6916.4286 92.0066 -81082.2458 232.4132 0.0000 0.0000 24394.9970 -37189.1428 310.0148 -61584.1398 -37007.7139 308.8230 -311.1575 -277.4667 350037.8721 -9.9887 -9.5775 PRESSURE: 45594000 -81.3316 90.9186 -228.458 90.9186 -554.836 172.115 -228.458 172.115 -128.737 GPRESSURE: 45594000 -224.418 135.766 -139.161 -78.5114 -377.801 125.018 8.23483 236.04 -105.366 PRESSAVG: 45594000 58.7733 3.2405 -9.16106 3.2405 31.9387 -11.7757 -9.16106 -11.7757 -26.0298 GPRESSAVG: 45594000 58.6204 5.56623 -10.3871 4.51468 32.4935 -10.5218 -8.75432 -12.5447 -25.6819 TIMING: 45594000 CPU: 64061.3, 0.00924717/step Wall: 64061.3, 0.00924717/step, 11.3175 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45594000 1875.2133 10445.9377 6868.2139 84.4707 -81189.7298 490.1786 0.0000 0.0000 24407.2547 -37018.4609 310.1706 -61425.7156 -36839.1612 309.8535 -254.9684 -235.8618 350659.4223 21.5607 21.8106 PRESSURE: 45594500 -7.74759 -373.413 -26.9496 -373.413 305.27 -20.3795 -26.9496 -20.3795 -10.4183 GPRESSURE: 45594500 117.634 -220.945 -113.183 -321.766 392.7 71.9267 -14.9087 -224.614 -182.243 PRESSAVG: 45594500 18.1206 -8.136 13.8458 -8.136 -30.7194 -39.5383 13.8458 -39.5383 -20.1447 GPRESSAVG: 45594500 19.1037 -5.91207 13.1565 -8.50449 -31.6987 -37.8062 12.2964 -42.2519 -20.3897 TIMING: 45594500 CPU: 64065.9, 0.00924663/step Wall: 64065.9, 0.00924663/step, 11.3156 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45594500 1847.3300 10491.1383 6961.6990 82.1622 -81335.0806 574.6137 0.0000 0.0000 24387.6190 -36990.5184 309.9210 -61378.1374 -36802.8251 309.7849 95.7013 109.3640 351085.0639 -10.9145 -10.9949 LDB: ============= START OF LOAD BALANCING ============== 64068.3 LDB: ============== END OF LOAD BALANCING =============== 64068.3 LDB: =============== DONE WITH MIGRATION ================ 64068.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64068.7 LDB: Largest compute 454 load 0.044679 is 13.6% of average load 0.328129 LDB: Average compute 0.011222 is 3.4% of average load 0.328129 LDB: TIME 64068.7 LOAD: AVG 0.328129 MAX 0.356764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64068.7 LOAD: AVG 0.328129 MAX 0.356764 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64068.7 LOAD: AVG 0.328129 MAX 0.345523 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64068.7 LDB: =============== DONE WITH MIGRATION ================ 64068.7 Info: useSync: 1 useProxySync: 0 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 -223.889 -128.013 -152.656 -128.013 78.7961 -251.861 -152.656 -251.861 -786.167 GPRESSURE: 45595000 -177.734 -46.0209 -224.175 -78.3548 -45.3552 -192.964 -171.478 -428.17 -712.185 PRESSAVG: 45595000 -4.35506 18.5961 -9.99427 18.5961 19.2695 -94.5992 -9.99427 -94.5992 10.7884 GPRESSAVG: 45595000 -4.19408 15.0856 -9.5176 19.42 18.7785 -96.3907 -11.2704 -94.0819 10.3139 TIMING: 45595000 CPU: 64070.5, 0.00932092/step Wall: 64070.5, 0.00932092/step, 11.4052 hours remaining, 3914.324219 MB of memory 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 1932.7725 10457.3625 6909.8137 88.9834 -81518.1401 637.1612 0.0000 0.0000 24268.7122 -37223.3348 308.4100 -61492.0470 -37051.9438 310.2845 -310.4200 -311.7580 349805.9149 8.5676 8.2994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45595000 PRESSURE: 45595500 448.541 335.82 3.25525 335.82 141.959 -297.412 3.25525 -297.412 -106.614 GPRESSURE: 45595500 351.557 537.281 -96.7765 389.326 310.48 -197.874 -19.9369 -253.622 -82.9945 PRESSAVG: 45595500 28.3325 -17.4322 44.4929 -17.4322 -21.4356 -20.2838 44.4929 -20.2838 17.019 GPRESSAVG: 45595500 28.361 -17.2361 44.7156 -19.5758 -22.6149 -19.3802 46.3195 -18.6813 17.8767 TIMING: 45595500 CPU: 64075.2, 0.00923205/step Wall: 64075.2, 0.00923205/step, 11.2952 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45595500 1894.6506 10437.2633 6946.7989 87.5992 -81091.1149 392.3607 0.0000 0.0000 24574.0671 -36758.3752 312.2904 -61332.4423 -36571.2475 310.7560 161.2952 193.0143 349519.3697 7.9720 7.8743 PRESSURE: 45596000 46.4175 -70.3395 285.083 -70.3395 276.757 -329.599 285.083 -329.599 -188.029 GPRESSURE: 45596000 -28.4184 -70.6949 301.906 -10.7103 342.111 -438.654 187.082 -170.321 -124.675 PRESSAVG: 45596000 -11.5698 -24.1085 30.889 -24.1085 8.27738 -12.8982 30.889 -12.8982 1.48933 GPRESSAVG: 45596000 -10.542 -21.1604 30.1277 -23.7069 7.96194 -12.0322 31.3566 -13.9531 1.59523 TIMING: 45596000 CPU: 64079.8, 0.00925169/step Wall: 64079.8, 0.00925169/step, 11.3179 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45596000 1877.3398 10478.3309 6969.2184 90.0157 -81391.7372 632.5046 0.0000 0.0000 24461.9906 -36882.3373 310.8662 -61344.3279 -36711.4389 311.3478 45.0482 63.0058 349863.4057 -0.6010 -0.3283 LDB: ============= START OF LOAD BALANCING ============== 64083.2 LDB: ============== END OF LOAD BALANCING =============== 64083.2 LDB: =============== DONE WITH MIGRATION ================ 64083.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64083.5 LDB: Largest compute 788 load 0.042246 is 12.8% of average load 0.328975 LDB: Average compute 0.011217 is 3.4% of average load 0.328975 LDB: TIME 64083.5 LOAD: AVG 0.328975 MAX 0.351694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64083.5 LOAD: AVG 0.328975 MAX 0.351694 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64083.5 LOAD: AVG 0.328975 MAX 0.346582 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64083.5 LDB: =============== DONE WITH MIGRATION ================ 64083.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45596500 -307.331 -4.89841 -103.328 -4.89841 89.2353 69.4519 -103.328 69.4519 -304.516 GPRESSURE: 45596500 -217.291 56.8862 -111.841 -0.622565 124.577 114.752 -210.492 280.333 -370.069 PRESSAVG: 45596500 -20.9679 -54.9 79.9532 -54.9 36.8098 6.17059 79.9532 6.17059 20.2565 GPRESSAVG: 45596500 -20.1678 -57.7404 79.5845 -54.3533 38.4403 4.09546 80.023 7.31864 20.428 TIMING: 45596500 CPU: 64084.4, 0.00920846/step Wall: 64084.4, 0.00920846/step, 11.2637 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45596500 1935.3369 10633.4484 6911.9207 90.9076 -81193.1736 333.8696 0.0000 0.0000 24388.9619 -36898.7286 309.9381 -61287.6904 -36729.6812 311.1296 -174.2036 -154.2609 348653.7370 12.0328 12.9002 PRESSURE: 45597000 -86.9385 330.024 8.99189 330.024 -145.93 162.443 8.99189 162.443 -63.0964 GPRESSURE: 45597000 12.8595 127.872 0.866196 355.363 -218.078 155.38 -69.2568 271.163 -9.70468 PRESSAVG: 45597000 35.0787 -25.3768 52.1991 -25.3768 -0.010882 -27.9162 52.1991 -27.9162 -11.6464 GPRESSAVG: 45597000 34.8944 -23.7376 51.5411 -25.0854 -1.29337 -27.9388 52.7189 -28.5588 -11.4131 TIMING: 45597000 CPU: 64089, 0.0092875/step Wall: 64089, 0.0092875/step, 11.3591 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45597000 1926.8778 10377.2559 6888.5835 93.0112 -81363.1682 465.1601 0.0000 0.0000 24501.9777 -37110.3020 311.3743 -61612.2797 -36920.9548 311.0326 -98.6550 -71.6410 348312.4920 7.8071 7.3960 PRESSURE: 45597500 -789.808 112.76 412.387 112.76 -406.327 100.988 412.387 100.988 345.46 GPRESSURE: 45597500 -708.181 195.289 581.284 110.566 -353.367 139.718 283.186 314.95 291.099 PRESSAVG: 45597500 5.84567 -3.89822 68.4419 -3.89822 -56.7775 18.6086 68.4419 18.6086 12.5791 GPRESSAVG: 45597500 7.36647 -4.85347 69.5328 -5.5848 -57.184 20.2951 70.8889 17.2111 13.1687 TIMING: 45597500 CPU: 64093.7, 0.00927244/step Wall: 64093.7, 0.00927244/step, 11.3394 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45597500 1862.0472 10545.4398 6871.9800 99.6333 -81720.3997 575.3476 0.0000 0.0000 24306.0069 -37459.9448 308.8839 -61765.9517 -37282.6748 309.9044 -283.5579 -256.8163 348802.6377 -12.7842 -12.2163 LDB: ============= START OF LOAD BALANCING ============== 64098 LDB: ============== END OF LOAD BALANCING =============== 64098 LDB: =============== DONE WITH MIGRATION ================ 64098 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64098.3 LDB: Largest compute 666 load 0.042241 is 12.9% of average load 0.328048 LDB: Average compute 0.011210 is 3.4% of average load 0.328048 LDB: TIME 64098.4 LOAD: AVG 0.328048 MAX 0.360936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64098.4 LOAD: AVG 0.328048 MAX 0.360936 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64098.4 LOAD: AVG 0.328048 MAX 0.345192 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64098.4 LDB: =============== DONE WITH MIGRATION ================ 64098.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45598000 -368.647 31.9633 300.115 31.9633 -303.895 -34.7813 300.115 -34.7813 339.593 GPRESSURE: 45598000 -264.212 -60.2245 261.535 51.6301 -353.702 -35.4362 224.766 2.67323 381.993 PRESSAVG: 45598000 9.04275 -28.5972 47.5288 -28.5972 -17.3427 79.3437 47.5288 79.3437 7.77792 GPRESSAVG: 45598000 8.8059 -28.1025 46.5972 -27.3077 -18.1535 80.461 45.9528 80.0354 7.69514 TIMING: 45598000 CPU: 64098.3, 0.00927652/step Wall: 64098.3, 0.00927652/step, 11.3431 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45598000 1868.5520 10628.3792 6855.6270 86.8572 -81547.4376 441.1873 0.0000 0.0000 24448.5890 -37218.2459 310.6958 -61666.8349 -37032.1269 309.8694 -110.9830 -78.6402 348027.4156 -0.1740 -0.5508 PRESSURE: 45598500 85.1754 -241.32 14.1385 -241.32 -504.347 48.3902 14.1385 48.3902 -24.2332 GPRESSURE: 45598500 140.177 -413.005 2.76 -308.986 -377.098 47.5358 -38.6928 105.624 -106.065 PRESSAVG: 45598500 63.1881 -7.55191 71.5595 -7.55191 -55.3038 23.1265 71.5595 23.1265 -15.2881 GPRESSAVG: 45598500 62.4313 -8.22802 72.4326 -6.27949 -55.4029 22.7975 72.9222 24.5672 -15.5837 TIMING: 45598500 CPU: 64102.9, 0.00924051/step Wall: 64102.9, 0.00924051/step, 11.2978 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45598500 1894.0092 10497.9542 6895.3843 89.0239 -81446.4891 471.4930 0.0000 0.0000 24245.1901 -37353.4344 308.1110 -61598.6245 -37169.9250 309.4207 -147.8015 -114.3285 348883.9896 -2.4679 -2.8518 PRESSURE: 45599000 722.785 -2.10968 -115.48 -2.10968 569.34 57.674 -115.48 57.674 426.617 GPRESSURE: 45599000 741.315 67.9251 -15.4164 -0.613744 535.685 -31.5585 -159.611 27.225 470.029 PRESSAVG: 45599000 38.4194 -55.1849 60.3897 -55.1849 29.8206 -1.83473 60.3897 -1.83473 -2.12988 GPRESSAVG: 45599000 36.5209 -54.5558 59.7349 -56.1794 29.8972 -0.790682 60.7002 -3.06087 -1.10788 TIMING: 45599000 CPU: 64107.6, 0.00927423/step Wall: 64107.6, 0.00927423/step, 11.3378 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45599000 1879.0968 10416.0123 6888.8510 89.0061 -81349.3670 461.1863 0.0000 0.0000 24378.5883 -37236.6263 309.8063 -61615.2146 -37053.3639 308.6006 572.9141 582.3430 347469.2932 22.0367 21.7700 LDB: ============= START OF LOAD BALANCING ============== 64112.8 LDB: ============== END OF LOAD BALANCING =============== 64112.8 LDB: =============== DONE WITH MIGRATION ================ 64112.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64113.2 LDB: Largest compute 3084 load 0.043091 is 13.1% of average load 0.329635 LDB: Average compute 0.011262 is 3.4% of average load 0.329635 LDB: TIME 64113.2 LOAD: AVG 0.329635 MAX 0.355657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64113.2 LOAD: AVG 0.329635 MAX 0.355657 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64113.2 LOAD: AVG 0.329635 MAX 0.347019 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64113.2 LDB: =============== DONE WITH MIGRATION ================ 64113.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45599500 -332.04 381.604 461.153 381.604 242.161 271.746 461.153 271.746 222.521 GPRESSURE: 45599500 -317.863 396.89 388.517 233.199 358.826 338.925 298.835 311.116 114.681 PRESSAVG: 45599500 -67.9796 -17.1506 45.7771 -17.1506 68.4574 52.2185 45.7771 52.2185 28.2344 GPRESSAVG: 45599500 -67.2653 -14.4771 45.906 -17.8968 69.5557 51.9146 45.1569 53.1721 27.5551 TIMING: 45599500 CPU: 64112.2, 0.00926972/step Wall: 64112.2, 0.00926972/step, 11.3309 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45599500 1939.4289 10502.5472 6910.9933 88.0826 -81365.7314 591.6215 0.0000 0.0000 24321.6775 -37011.3803 309.0830 -61333.0578 -36827.9642 310.7659 44.2139 51.8815 348525.2421 9.5707 9.9485 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 156.923 -99.5128 -203.464 -99.5128 682.501 -94.9062 -203.464 -94.9062 -32.3199 GPRESSURE: 45600000 253.063 -34.2679 -130.565 -208.409 673.715 -87.009 25.7527 70.8617 37.8089 PRESSAVG: 45600000 -11.3045 -15.6198 47.2659 -15.6198 26.9532 9.36073 47.2659 9.36073 10.8709 GPRESSAVG: 45600000 -12.4877 -17.2797 48.1885 -16.2135 27.3631 10.1694 46.2846 13.0282 12.5486 TIMING: 45600000 CPU: 64116.9, 0.0093132/step Wall: 64116.9, 0.00931321/step, 11.3828 hours remaining, 3914.324219 MB of memory 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 1902.7062 10391.3530 6872.5289 106.2850 -81573.6519 682.3682 0.0000 0.0000 24395.0639 -37223.3467 310.0156 -61618.4106 -37047.4520 310.4229 269.0346 321.5290 348610.4384 8.8399 9.1413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45600000 PRESSURE: 45600500 -290.701 81.0969 284.475 81.0969 320.042 51.8953 284.475 51.8953 -76.4542 GPRESSURE: 45600500 -193.61 144.782 522.67 43.0639 207.376 42.1926 326.931 126.993 -36.6806 PRESSAVG: 45600500 -27.9742 19.011 48.62 19.011 -27.1788 -18.2323 48.62 -18.2323 17.5983 GPRESSAVG: 45600500 -27.3773 18.5978 47.1137 20.7149 -27.7323 -20.5968 49.2945 -17.2066 18.5854 TIMING: 45600500 CPU: 64121.5, 0.0092836/step Wall: 64121.5, 0.0092836/step, 11.3453 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45600500 1926.9372 10415.0035 6924.0978 88.6932 -81431.4844 568.2712 0.0000 0.0000 24292.6989 -37215.7825 308.7148 -61508.4814 -37039.6789 309.9253 -15.7047 -7.6383 350581.0795 -12.5182 -12.1747 LDB: ============= START OF LOAD BALANCING ============== 64127.7 LDB: ============== END OF LOAD BALANCING =============== 64127.7 LDB: =============== DONE WITH MIGRATION ================ 64127.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64128.1 LDB: Largest compute 666 load 0.042593 is 13.0% of average load 0.327892 LDB: Average compute 0.011217 is 3.4% of average load 0.327892 LDB: TIME 64128.1 LOAD: AVG 0.327892 MAX 0.358588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64128.1 LOAD: AVG 0.327892 MAX 0.358588 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64128.1 LOAD: AVG 0.327892 MAX 0.345456 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64128.1 LDB: =============== DONE WITH MIGRATION ================ 64128.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45601000 -203.795 77.5018 -16.8179 77.5018 -291.549 158.145 -16.8179 158.145 504.885 GPRESSURE: 45601000 -99.1939 -56.7098 36.217 35.568 -256.823 166.03 -10.5877 114.946 459.632 PRESSAVG: 45601000 -39.2197 42.4562 28.8086 42.4562 29.3515 -31.2006 28.8086 -31.2006 31.8305 GPRESSAVG: 45601000 -38.9632 40.7038 27.9708 43.7821 28.8669 -32.2647 28.6347 -30.4076 30.9579 TIMING: 45601000 CPU: 64126.2, 0.00932612/step Wall: 64126.2, 0.00932612/step, 11.396 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45601000 1862.6052 10359.2487 6862.5143 91.3330 -81820.4144 919.4601 0.0000 0.0000 24431.7066 -37293.5465 310.4813 -61725.2531 -37112.7918 310.0848 3.1805 34.5384 349182.7769 7.3208 6.9539 PRESSURE: 45601500 0.992383 25.7141 -172.864 25.7141 -189.687 128.186 -172.864 128.186 -49.7211 GPRESSURE: 45601500 -9.27597 122.493 -240.178 22.0337 -171.749 76.2873 19.5838 176.082 -34.2879 PRESSAVG: 45601500 -33.8103 7.29319 -21.2331 7.29319 2.7686 -18.6187 -21.2331 -18.6187 -15.09 GPRESSAVG: 45601500 -32.9761 7.87097 -22.1994 9.05094 2.98513 -16.6354 -20.203 -19.3223 -14.6825 TIMING: 45601500 CPU: 64130.8, 0.00926623/step Wall: 64130.8, 0.00926623/step, 11.3215 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45601500 1923.0818 10359.1488 6882.6705 91.6785 -81276.7871 489.0206 0.0000 0.0000 24422.6959 -37108.4910 310.3668 -61531.1869 -36913.2952 310.0472 -79.4718 -71.7709 349279.9573 -15.3772 -14.8911 PRESSURE: 45602000 31.6638 -21.4432 -107.12 -21.4432 231.915 153.18 -107.12 153.18 474.753 GPRESSURE: 45602000 75.2285 -106.853 -28.8631 113.465 139.109 100.042 -62.7569 136.556 540.896 PRESSAVG: 45602000 52.6863 -46.6202 -46.4289 -46.6202 -1.28869 -62.8605 -46.4289 -62.8605 8.53504 GPRESSAVG: 45602000 51.2193 -46.2701 -45.6884 -45.9766 -4.55209 -64.0378 -45.7225 -64.5933 8.95714 TIMING: 45602000 CPU: 64135.4, 0.00924182/step Wall: 64135.4, 0.00924182/step, 11.2904 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45602000 1924.8874 10516.0135 6944.2287 86.8966 -81513.7180 502.2962 0.0000 0.0000 24494.1391 -37045.2566 311.2747 -61539.3957 -36859.0229 310.9101 246.1107 251.7443 348989.3500 19.9776 18.5414 PRESSURE: 45602500 -91.6467 79.1379 178.63 79.1379 42.8229 -112.841 178.63 -112.841 -41.1774 GPRESSURE: 45602500 108.294 -21.382 116.794 37.3295 20.4801 -65.317 38.1706 -27.1145 -171.552 PRESSAVG: 45602500 -23.4714 37.7659 -28.6866 37.7659 17.7141 -19.7214 -28.6866 -19.7214 -4.18615 GPRESSAVG: 45602500 -22.982 37.3173 -29.2055 38.268 19.7281 -18.7746 -27.1098 -20.004 -5.1978 TIMING: 45602500 CPU: 64140, 0.00926176/step Wall: 64140, 0.00926175/step, 11.3135 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45602500 1909.4866 10438.8983 6882.9466 87.7479 -81420.9667 443.5098 0.0000 0.0000 24435.9499 -37222.4276 310.5352 -61658.3775 -37041.7583 309.9062 -30.0004 -14.2593 349089.9534 -3.3145 -2.8172 LDB: ============= START OF LOAD BALANCING ============== 64142.5 LDB: ============== END OF LOAD BALANCING =============== 64142.5 LDB: =============== DONE WITH MIGRATION ================ 64142.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64142.9 LDB: Largest compute 454 load 0.043363 is 13.1% of average load 0.330839 LDB: Average compute 0.011263 is 3.4% of average load 0.330839 LDB: TIME 64142.9 LOAD: AVG 0.330839 MAX 0.358384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64142.9 LOAD: AVG 0.330839 MAX 0.358384 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64142.9 LOAD: AVG 0.330839 MAX 0.348724 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64142.9 LDB: =============== DONE WITH MIGRATION ================ 64142.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45603000 -230.903 -164.918 -97.8282 -164.918 -89.3254 -90.3774 -97.8282 -90.3774 -91.0742 GPRESSURE: 45603000 -211.565 -115.831 -215.692 -85.1386 -211.054 -36.7118 -51.1905 -95.5689 57.2866 PRESSAVG: 45603000 -30.1451 24.1701 -49.5135 24.1701 -25.0334 -49.5953 -49.5135 -49.5953 17.7073 GPRESSAVG: 45603000 -29.1093 25.4394 -49.7695 23.6284 -25.2829 -47.8146 -51.0459 -51.6336 16.1719 TIMING: 45603000 CPU: 64144.7, 0.00932997/step Wall: 64144.7, 0.00932998/step, 11.3955 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45603000 1911.9312 10432.1259 6868.7894 84.0730 -81333.8469 606.9540 0.0000 0.0000 24513.0704 -36916.9030 311.5153 -61429.9734 -36738.5944 309.7251 -137.1007 -121.7776 350540.4448 -12.4904 -12.7401 PRESSURE: 45603500 176.664 -189.607 -322.644 -189.607 -226.473 -85.1498 -322.644 -85.1498 132.226 GPRESSURE: 45603500 182.064 -272.748 -347.711 -205.368 -20.0861 -72.9294 -239.811 -161.072 -1.04724 PRESSAVG: 45603500 -33.7407 -3.56406 -100.203 -3.56406 33.0529 -49.7931 -100.203 -49.7931 6.33564 GPRESSAVG: 45603500 -34.2646 -0.603075 -100.735 -2.57726 33.8586 -49.4877 -99.3793 -51.1861 8.74924 TIMING: 45603500 CPU: 64149.4, 0.00928396/step Wall: 64149.4, 0.00928396/step, 11.338 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45603500 1932.1494 10416.9701 6932.9351 101.4627 -81213.5668 623.2770 0.0000 0.0000 24467.3785 -36739.3941 310.9346 -61206.7726 -36566.9301 311.4911 27.4723 53.6435 351643.8935 1.8826 2.7811 PRESSURE: 45604000 208.832 96.4929 118.051 96.4929 391.825 -58.075 118.051 -58.075 315.699 GPRESSURE: 45604000 203.538 86.1012 26.1441 207.294 437.225 -132.251 172.967 -287.842 346.599 PRESSAVG: 45604000 -13.8239 -35.4232 -6.95955 -35.4232 -14.9084 -30.527 -6.95955 -30.527 42.3724 GPRESSAVG: 45604000 -15.2774 -35.9744 -6.66894 -35.1814 -15.8748 -32.8135 -7.02911 -30.7669 40.3867 TIMING: 45604000 CPU: 64154, 0.00930113/step Wall: 64154, 0.00930113/step, 11.3577 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45604000 1891.5054 10537.4019 6923.6519 89.6544 -81356.9180 641.7728 0.0000 0.0000 24582.2525 -36690.6790 312.3945 -61272.9315 -36518.3176 312.1734 305.4519 329.1204 349940.3265 4.5467 3.0782 LDB: ============= START OF LOAD BALANCING ============== 64157.4 LDB: ============== END OF LOAD BALANCING =============== 64157.4 LDB: =============== DONE WITH MIGRATION ================ 64157.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64157.8 LDB: Largest compute 666 load 0.043768 is 13.3% of average load 0.329624 LDB: Average compute 0.011224 is 3.4% of average load 0.329624 LDB: TIME 64157.8 LOAD: AVG 0.329624 MAX 0.360973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64157.8 LOAD: AVG 0.329624 MAX 0.360973 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64157.8 LOAD: AVG 0.329624 MAX 0.347159 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64157.8 LDB: =============== DONE WITH MIGRATION ================ 64157.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45604500 -151.617 256.424 -11.3027 256.424 95.5191 273.267 -11.3027 273.267 466.196 GPRESSURE: 45604500 90.0688 218.092 -39.5839 236.478 -79.4682 156.552 173.821 208.984 502.444 PRESSAVG: 45604500 -2.37301 5.99281 43.3281 5.99281 -10.2244 3.11253 43.3281 3.11253 -4.07654 GPRESSAVG: 45604500 -0.952007 6.18138 43.3193 5.05009 -8.73059 4.72283 43.15 3.57393 -2.81376 TIMING: 45604500 CPU: 64158.7, 0.00933584/step Wall: 64158.7, 0.00933584/step, 11.3988 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45604500 1951.5953 10436.1348 6900.6760 98.8689 -81291.4799 512.8760 0.0000 0.0000 24483.7332 -36907.5957 311.1425 -61391.3289 -36728.6243 311.5481 136.6991 171.0147 349945.7222 -5.5580 -4.1655 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 -279.271 235.783 -39.8803 235.783 129.492 390.777 -39.8803 390.777 -203.104 GPRESSURE: 45605000 -449.923 278.311 -55.2787 331.337 292.91 386.471 188.503 217.582 -162.653 PRESSAVG: 45605000 14.3026 -18.6509 34.7379 -18.6509 -77.3493 34.1216 34.7379 34.1216 3.27377 GPRESSAVG: 45605000 14.3157 -17.8025 37.3456 -15.65 -76.9492 34.9086 34.8288 32.2554 4.28094 TIMING: 45605000 CPU: 64163.3, 0.00924497/step Wall: 64163.3, 0.00924497/step, 11.2866 hours remaining, 3914.324219 MB of memory 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 1888.9726 10431.8099 6855.0560 98.0615 -81545.3539 654.6919 0.0000 0.0000 24334.9266 -37281.8354 309.2514 -61616.7620 -37108.9028 310.9420 -117.6276 -106.5552 350452.8017 -19.9243 -19.4509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45605000 PRESSURE: 45605500 151.739 307.563 -414.278 307.563 439.038 184.827 -414.278 184.827 53.8189 GPRESSURE: 45605500 64.7351 226.112 -238.243 214 465.325 268.345 -388.506 88.4122 174.794 PRESSAVG: 45605500 -47.3601 35.7345 -28.0953 35.7345 35.5625 34.8431 -28.0953 34.8431 15.8237 GPRESSAVG: 45605500 -47.2833 36.3746 -29.7976 33.7097 35.215 34.6371 -26.9109 33.6053 14.4117 TIMING: 45605500 CPU: 64167.9, 0.00929548/step Wall: 64167.9, 0.00929548/step, 11.3469 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45605500 1920.5878 10473.2166 6896.8924 94.2292 -81172.3763 371.3077 0.0000 0.0000 24325.1597 -37090.9830 309.1273 -61416.1426 -36928.5614 309.7615 214.8651 234.9513 350572.6279 1.3420 0.7811 LDB: ============= START OF LOAD BALANCING ============== 64172.3 LDB: ============== END OF LOAD BALANCING =============== 64172.3 LDB: =============== DONE WITH MIGRATION ================ 64172.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64172.6 LDB: Largest compute 3083 load 0.043110 is 13.1% of average load 0.330327 LDB: Average compute 0.011259 is 3.4% of average load 0.330327 LDB: TIME 64172.6 LOAD: AVG 0.330327 MAX 0.35854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64172.6 LOAD: AVG 0.330327 MAX 0.35854 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64172.6 LOAD: AVG 0.330327 MAX 0.34827 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64172.6 LDB: =============== DONE WITH MIGRATION ================ 64172.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45606000 381.05 18.4642 -198.502 18.4642 -170.116 153.638 -198.502 153.638 -118.48 GPRESSURE: 45606000 264.71 60.8751 -229.104 129.128 -200.241 114.721 -138.431 364.183 85.118 PRESSAVG: 45606000 45.9024 -7.79031 6.60912 -7.79031 -9.32926 61.8288 6.60912 61.8288 18.3683 GPRESSAVG: 45606000 45.2853 -9.66642 6.27452 -7.50737 -10.3358 61.7692 6.85249 63.7926 18.3365 TIMING: 45606000 CPU: 64172.6, 0.00929944/step Wall: 64172.6, 0.00929944/step, 11.3505 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45606000 1878.0972 10516.0732 6846.3568 90.0703 -81979.3121 854.9977 0.0000 0.0000 24428.4517 -37365.2651 310.4399 -61793.7168 -37199.8139 310.2698 30.8183 49.8624 350384.2517 18.3138 17.7620 PRESSURE: 45606500 -95.0649 33.5955 -372.178 33.5955 179.766 436.929 -372.178 436.929 -80.2838 GPRESSURE: 45606500 -86.8745 77.4875 -383.607 214.488 350.308 441.937 -528.94 428.722 -164.326 PRESSAVG: 45606500 4.6832 18.4431 -10.927 18.4431 -27.4497 -1.25168 -10.927 -1.25168 -14.3118 GPRESSAVG: 45606500 5.86185 21.2902 -9.41811 17.8238 -25.3847 -0.96148 -12.7165 -3.95843 -15.7634 TIMING: 45606500 CPU: 64177.2, 0.00924964/step Wall: 64177.2, 0.00924964/step, 11.2884 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45606500 1925.7296 10395.9316 6891.8139 87.3835 -81484.2891 540.7614 0.0000 0.0000 24305.7306 -37336.9385 308.8804 -61642.6691 -37151.5518 310.2129 1.4724 33.0357 350585.4261 -12.3594 -11.7621 PRESSURE: 45607000 -538.841 197.332 69.7038 197.332 -279.994 84.9445 69.7038 84.9445 -243.54 GPRESSURE: 45607000 -469.071 159.79 -2.83313 75.5156 -251.141 -8.45446 -61.0253 137.323 -276.048 PRESSAVG: 45607000 -83.3674 14.1871 31.5292 14.1871 90.2944 22.2949 31.5292 22.2949 -2.79104 GPRESSAVG: 45607000 -83.1183 13.7373 32.424 13.8252 89.5234 22.5584 30.5543 23.0035 -2.79417 TIMING: 45607000 CPU: 64181.9, 0.0092839/step Wall: 64181.9, 0.0092839/step, 11.3289 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45607000 1909.8570 10551.7528 6846.7563 78.6444 -81535.5079 296.6369 0.0000 0.0000 24428.7539 -37423.1065 310.4438 -61851.8604 -37252.0564 309.8187 -354.1253 -332.0867 349466.7859 1.3787 1.2036 LDB: ============= START OF LOAD BALANCING ============== 64187.1 LDB: ============== END OF LOAD BALANCING =============== 64187.1 LDB: =============== DONE WITH MIGRATION ================ 64187.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64187.5 LDB: Largest compute 3083 load 0.044280 is 13.4% of average load 0.329526 LDB: Average compute 0.011264 is 3.4% of average load 0.329526 LDB: TIME 64187.5 LOAD: AVG 0.329526 MAX 0.355991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64187.5 LOAD: AVG 0.329526 MAX 0.355991 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64187.5 LOAD: AVG 0.329526 MAX 0.347376 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64187.5 LDB: =============== DONE WITH MIGRATION ================ 64187.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45607500 -79.0968 -198.893 -172.266 -198.893 -44.3554 -242.615 -172.266 -242.615 -595.268 GPRESSURE: 45607500 -124.742 -21.7952 -317.182 -105.5 -111.321 -262.097 -20.8887 -334.253 -491.78 PRESSAVG: 45607500 -46.2019 -0.365478 -29.6993 -0.365478 81.4801 -1.69584 -29.6993 -1.69584 36.2949 GPRESSAVG: 45607500 -47.5883 0.458774 -30.5127 1.44793 80.0766 0.122455 -25.7512 -2.49485 36.4347 TIMING: 45607500 CPU: 64186.5, 0.0092971/step Wall: 64186.5, 0.0092971/step, 11.3438 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45607500 1976.2369 10550.1656 6837.6198 88.1590 -81433.0745 452.7091 0.0000 0.0000 24510.2431 -37017.9410 311.4794 -61528.1841 -36835.4834 310.5729 -239.5733 -242.6141 348284.6750 23.8577 22.9744 PRESSURE: 45608000 -583.709 -9.11441 212.126 -9.11441 373.994 48.0515 212.126 48.0515 -351.126 GPRESSURE: 45608000 -568.391 38.3368 297.221 -30.9936 320.424 -71.135 170.664 220.606 -306.69 PRESSAVG: 45608000 -56.2054 9.44203 -15.8898 9.44203 12.8592 8.72763 -15.8898 8.72763 -5.07853 GPRESSAVG: 45608000 -55.3081 8.34935 -15.1607 10.449 13.2902 9.21689 -17.8721 7.64697 -5.17812 TIMING: 45608000 CPU: 64191.1, 0.00926515/step Wall: 64191.1, 0.00926515/step, 11.3035 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45608000 1910.6476 10441.1155 6789.9455 108.4702 -81695.4075 613.4576 0.0000 0.0000 24503.6570 -37328.1140 311.3957 -61831.7711 -37151.6645 310.8193 -186.9472 -184.8859 349243.4339 -16.1416 -15.7320 PRESSURE: 45608500 -230.198 380.419 111.965 380.419 -21.1987 -546.402 111.965 -546.402 -178.19 GPRESSURE: 45608500 -280.606 346.403 85.3079 315.979 163.478 -835.309 120.063 -319.011 -243.665 PRESSAVG: 45608500 -58.541 8.71784 6.76346 8.71784 56.7938 -43.0719 6.76346 -43.0719 9.85659 GPRESSAVG: 45608500 -58.3083 10.6302 6.21523 9.93866 57.3174 -44.2374 6.98813 -42.772 8.52375 TIMING: 45608500 CPU: 64195.8, 0.00931276/step Wall: 64195.8, 0.00931276/step, 11.3603 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45608500 1872.0821 10423.5625 6871.3791 89.3219 -81345.7014 426.6715 0.0000 0.0000 24310.7816 -37351.9028 308.9446 -61662.6843 -37182.0182 308.7840 -143.1958 -120.2644 349849.2785 2.7031 2.5109 LDB: ============= START OF LOAD BALANCING ============== 64202 LDB: ============== END OF LOAD BALANCING =============== 64202 LDB: =============== DONE WITH MIGRATION ================ 64202 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64202.4 LDB: Largest compute 454 load 0.043257 is 13.1% of average load 0.329924 LDB: Average compute 0.011252 is 3.4% of average load 0.329924 LDB: TIME 64202.4 LOAD: AVG 0.329924 MAX 0.358041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64202.4 LOAD: AVG 0.329924 MAX 0.358041 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64202.4 LOAD: AVG 0.329924 MAX 0.347843 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64202.4 LDB: =============== DONE WITH MIGRATION ================ 64202.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45609000 409.762 250.134 128.762 250.134 86.5888 78.7041 128.762 78.7041 -153.522 GPRESSURE: 45609000 473.663 138.283 101.983 176.462 21.3037 134.095 154.724 -113.905 -139.873 PRESSAVG: 45609000 10.1824 54.6398 -47.7067 54.6398 -13.6882 -25.2237 -47.7067 -25.2237 -40.3741 GPRESSAVG: 45609000 11.78 51.7216 -47.7163 56.4471 -13.3483 -25.3555 -46.983 -24.8015 -38.9209 TIMING: 45609000 CPU: 64200.5, 0.0093959/step Wall: 64200.5, 0.00939589/step, 11.4604 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45609000 1868.8149 10494.7062 6867.7166 106.4528 -81700.8526 555.9319 0.0000 0.0000 24358.0162 -37449.2139 309.5448 -61807.2300 -37274.3724 309.1018 114.2764 118.3648 349326.9806 -14.6266 -13.4964 PRESSURE: 45609500 -135.633 -158.745 -331.615 -158.745 491.87 33.107 -331.615 33.107 -93.9721 GPRESSURE: 45609500 -82.0862 -87.4211 -276.57 -289.496 423.248 38.7649 -254.132 112.364 -75.8543 PRESSAVG: 45609500 -13.4284 31.16 -43.1765 31.16 -21.2843 3.46472 -43.1765 3.46472 1.35036 GPRESSAVG: 45609500 -12.3235 32.5718 -43.0461 32.4857 -20.653 4.20939 -43.852 5.11231 1.49411 TIMING: 45609500 CPU: 64205.2, 0.00932189/step Wall: 64205.2, 0.00932189/step, 11.3688 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45609500 1858.1434 10436.4392 6832.3408 85.2597 -81646.8998 515.5368 0.0000 0.0000 24302.1595 -37617.0204 308.8350 -61919.1798 -37431.4063 309.2675 87.4217 88.4357 349253.1763 -11.1208 -10.4941 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 -1.01013 140.552 282.994 140.552 597.706 349.326 282.994 349.326 279.988 GPRESSURE: 45610000 -85.1737 106.318 116.469 381.838 624.822 267.734 335.562 278.964 347.029 PRESSAVG: 45610000 -10.5894 42.1576 7.11708 42.1576 -20.7113 -31.6526 7.11708 -31.6526 -2.04966 GPRESSAVG: 45610000 -11.9461 40.7084 4.99084 43.1865 -20.1393 -31.4338 6.56932 -31.0334 -2.87002 TIMING: 45610000 CPU: 64209.8, 0.00928003/step Wall: 64209.8, 0.00928003/step, 11.3165 hours remaining, 3914.324219 MB of memory 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 1875.8948 10427.8254 6902.0421 84.0268 -81731.5756 590.7629 0.0000 0.0000 24100.0883 -37750.9353 306.2671 -61851.0236 -37577.5606 308.2023 292.2278 295.5590 348953.8781 -11.1168 -11.6518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45610000 PRESSURE: 45610500 -145.602 89.0953 -261.156 89.0953 -254.859 52.5671 -261.156 52.5671 75.4127 GPRESSURE: 45610500 -32.8897 120.826 -270.212 -71.4473 -268.601 8.46273 -152.995 -89.1867 40.9131 PRESSAVG: 45610500 20.1797 49.9641 -41.7434 49.9641 -24.0486 -11.6675 -41.7434 -11.6675 11.4772 GPRESSAVG: 45610500 20.4527 51.1264 -39.3278 49.3404 -24.5651 -10.1107 -40.1693 -12.7216 9.46928 TIMING: 45610500 CPU: 64214.4, 0.00928048/step Wall: 64214.4, 0.00928048/step, 11.3157 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45610500 1875.6717 10274.4396 6830.1499 85.7614 -81430.0899 435.3323 0.0000 0.0000 24171.7676 -37756.9675 307.1780 -61928.7351 -37577.3074 307.4881 -108.3493 -86.8591 349484.1905 2.5361 1.7856 LDB: ============= START OF LOAD BALANCING ============== 64216.9 LDB: ============== END OF LOAD BALANCING =============== 64216.9 LDB: =============== DONE WITH MIGRATION ================ 64216.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64217.3 LDB: Largest compute 3083 load 0.047388 is 14.3% of average load 0.330531 LDB: Average compute 0.011267 is 3.4% of average load 0.330531 LDB: TIME 64217.3 LOAD: AVG 0.330531 MAX 0.356601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64217.3 LOAD: AVG 0.330531 MAX 0.356601 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64217.3 LOAD: AVG 0.330531 MAX 0.348255 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64217.3 LDB: =============== DONE WITH MIGRATION ================ 64217.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45611000 391.419 -39.8024 -151.079 -39.8024 561.344 -14.0584 -151.079 -14.0584 42.1047 GPRESSURE: 45611000 476.829 -13.012 -140.984 67.8625 469.094 -151.534 -108.903 109.597 129.111 PRESSAVG: 45611000 2.61248 92.6176 44.991 92.6176 -25.4092 -7.89886 44.991 -7.89886 -4.2321 GPRESSAVG: 45611000 3.22775 94.1222 44.0108 93.6614 -26.2325 -8.72221 44.1725 -6.64821 -3.11392 TIMING: 45611000 CPU: 64219.1, 0.00926976/step Wall: 64219.1, 0.00926976/step, 11.3014 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45611000 1867.6151 10496.5320 6911.3344 89.9630 -81790.1398 707.5945 0.0000 0.0000 24385.0003 -37332.1004 309.8878 -61717.1006 -37154.1280 308.4057 331.6224 358.3446 348451.8160 -9.0096 -8.7062 PRESSURE: 45611500 -190.767 142.446 -413.926 142.446 -377.899 0.396552 -413.926 0.396552 464.959 GPRESSURE: 45611500 -155.193 9.69769 -366.997 150.648 -281.625 11.0214 -103.228 -7.76764 426.803 PRESSAVG: 45611500 -14.0103 20.1038 -62.641 20.1038 -18.3467 -30.4831 -62.641 -30.4831 17.8209 GPRESSAVG: 45611500 -13.7444 19.9768 -62.4105 19.6444 -16.6588 -29.8275 -63.0883 -29.8434 18.0265 TIMING: 45611500 CPU: 64223.8, 0.0093728/step Wall: 64223.8, 0.0093728/step, 11.4257 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45611500 1887.0670 10482.9012 6865.1118 93.5526 -81274.4500 376.7662 0.0000 0.0000 24604.8836 -36964.1675 312.6821 -61569.0511 -36783.3569 310.5699 -34.5694 -3.3385 349210.3543 -4.8454 -4.1256 PRESSURE: 45612000 624.085 177.165 106.482 177.165 624.252 -158.152 106.482 -158.152 631.506 GPRESSURE: 45612000 685.852 134.759 6.02708 278.882 591.909 -95.5493 215.441 77.3111 641.327 PRESSAVG: 45612000 -31.6281 13.9101 -113.498 13.9101 2.05715 -59.835 -113.498 -59.835 -6.80968 GPRESSAVG: 45612000 -31.9204 12.652 -114.772 14.5625 3.17481 -58.5691 -112.237 -60.7374 -6.19141 TIMING: 45612000 CPU: 64228.4, 0.00929612/step Wall: 64228.4, 0.00929612/step, 11.3309 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45612000 1904.1008 10391.6299 6904.9200 101.1682 -81563.8318 719.1390 0.0000 0.0000 24341.1042 -37201.7698 309.3299 -61542.8740 -37014.1520 310.2051 626.6145 639.6961 348560.2160 -12.1269 -11.6457 LDB: ============= START OF LOAD BALANCING ============== 64231.8 LDB: ============== END OF LOAD BALANCING =============== 64231.8 LDB: =============== DONE WITH MIGRATION ================ 64231.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64232.2 LDB: Largest compute 3083 load 0.043604 is 13.2% of average load 0.329405 LDB: Average compute 0.011256 is 3.4% of average load 0.329405 LDB: TIME 64232.2 LOAD: AVG 0.329405 MAX 0.360094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64232.2 LOAD: AVG 0.329405 MAX 0.360094 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64232.2 LOAD: AVG 0.329405 MAX 0.346413 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64232.2 LDB: =============== DONE WITH MIGRATION ================ 64232.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45612500 180.632 -130.262 -153.954 -130.262 -98.2878 -321.417 -153.954 -321.417 -354.67 GPRESSURE: 45612500 266.182 -10.515 14.2906 -50.5794 -186.051 -249.062 -213.106 -162.937 -289.5 PRESSAVG: 45612500 62.5874 60.0943 -26.4277 60.0943 -18.3237 -32.1839 -26.4277 -32.1839 7.91477 GPRESSAVG: 45612500 64.3887 61.6351 -25.8971 60.2457 -20.1626 -31.6588 -28.0253 -32.916 8.78077 TIMING: 45612500 CPU: 64233.1, 0.00932529/step Wall: 64233.1, 0.00932529/step, 11.3652 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45612500 1907.5351 10449.3388 6888.1314 104.4610 -81605.7833 596.0807 0.0000 0.0000 24261.4130 -37398.8232 308.3172 -61660.2363 -37218.6918 309.7660 -90.7753 -69.7897 350021.6327 17.3928 17.6690 PRESSURE: 45613000 521.976 29.042 -3.24154 29.042 -255.492 -56.6559 -3.24154 -56.6559 -182.287 GPRESSURE: 45613000 456.488 16.1551 -19.678 -125.301 -27.5928 43.7704 -163.299 -38.1151 -277.897 PRESSAVG: 45613000 73.097 51.88 -41.2304 51.88 -54.3321 -6.22897 -41.2304 -6.22897 -57.8155 GPRESSAVG: 45613000 73.6749 50.6725 -42.0577 52.7039 -54.1091 -7.2304 -39.7134 -4.16967 -56.2533 TIMING: 45613000 CPU: 64237.7, 0.00927662/step Wall: 64237.7, 0.00927661/step, 11.3046 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45613000 1943.6163 10557.6378 6819.0398 93.4822 -81504.5224 543.7087 0.0000 0.0000 24378.2335 -37168.8040 309.8018 -61547.0376 -37002.5065 309.1972 28.0660 50.3326 349765.3272 -13.0169 -12.2292 PRESSURE: 45613500 581.921 -216.979 -67.6793 -216.979 -511.364 29.794 -67.6793 29.794 946.243 GPRESSURE: 45613500 540.802 10.6758 -84.4417 -418.693 -443.54 -64.9974 80.3154 68.0318 1000.55 PRESSAVG: 45613500 44.857 33.2459 -64.1373 33.2459 -36.6728 -1.83243 -64.1373 -1.83243 3.65391 GPRESSAVG: 45613500 46.0176 32.4743 -63.1063 34.7943 -36.663 -3.329 -63.3451 -4.88147 4.17149 TIMING: 45613500 CPU: 64242.4, 0.00929701/step Wall: 64242.4, 0.00929701/step, 11.3282 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45613500 1890.6796 10591.8635 6881.9370 84.5818 -81613.4896 648.7217 0.0000 0.0000 24378.4057 -37137.3002 309.8040 -61515.7059 -36969.6603 310.7307 338.9335 365.9366 349260.6874 3.9460 4.5087 LDB: ============= START OF LOAD BALANCING ============== 64246.7 LDB: ============== END OF LOAD BALANCING =============== 64246.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64246.7 LDB: ============= START OF LOAD BALANCING ============== 64247.1 LDB: Largest compute 454 load 0.043303 is 13.1% of average load 0.330178 LDB: Average compute 0.011254 is 3.4% of average load 0.330178 LDB: TIME 64247.1 LOAD: AVG 0.330178 MAX 0.356498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64247.1 LOAD: AVG 0.330178 MAX 0.356498 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64247.1 LOAD: AVG 0.330178 MAX 0.347812 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64247.1 LDB: =============== DONE WITH MIGRATION ================ 64247.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45614000 -441.403 253.023 -178.031 253.023 -103.103 -212.51 -178.031 -212.51 -747.868 GPRESSURE: 45614000 -322.637 260.397 -153.236 385.205 -96.6968 -126.891 -126.915 -260.893 -801.922 PRESSAVG: 45614000 10.409 68.916 8.90306 68.916 -8.47064 -4.39637 8.90306 -4.39637 -18.7023 GPRESSAVG: 45614000 10.749 69.2511 9.49978 70.1191 -7.82448 -3.52263 8.90928 -2.25593 -18.9847 TIMING: 45614000 CPU: 64247, 0.0092982/step Wall: 64247, 0.00929819/step, 11.3283 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45614000 1904.8505 10566.4574 6819.7721 97.5547 -81384.1016 296.3862 0.0000 0.0000 24345.1693 -37353.9114 309.3816 -61699.0807 -37173.5567 310.6487 -430.7913 -407.0852 350445.6940 -5.5880 -5.3534 PRESSURE: 45614500 -44.4466 -82.1228 151.079 -82.1228 7.75035 439.599 151.079 439.599 -344.545 GPRESSURE: 45614500 -38.5893 31.2541 160.062 -318.876 -146.608 421.445 304.456 498.197 -223.045 PRESSAVG: 45614500 39.0121 42.7244 -50.7507 42.7244 -19.9365 -31.2094 -50.7507 -31.2094 24.2065 GPRESSAVG: 45614500 40.7823 41.3166 -51.4569 43.0226 -19.9131 -29.4747 -53.9213 -30.4223 23.4354 TIMING: 45614500 CPU: 64251.6, 0.0092816/step Wall: 64251.6, 0.0092816/step, 11.3068 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45614500 1894.8717 10543.0454 6838.9876 86.6018 -81407.1769 460.4282 0.0000 0.0000 24408.4522 -37174.7900 310.1858 -61583.2421 -37002.4730 309.6754 -127.0805 -136.0808 349181.1988 14.4274 14.7682 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 532.084 -96.3499 235.623 -96.3499 347.59 -65.5415 235.623 -65.5415 32.4306 GPRESSURE: 45615000 425.561 -156.933 246.629 49.2561 401.649 -93.8483 280.923 -2.07812 155.287 PRESSAVG: 45615000 8.70069 22.113 -28.4017 22.113 0.634122 39.6475 -28.4017 39.6475 -6.09292 GPRESSAVG: 45615000 6.55103 23.6515 -27.6964 23.0822 1.3788 36.6886 -26.9503 40.9309 -5.24463 TIMING: 45615000 CPU: 64256.3, 0.00932038/step Wall: 64256.3, 0.00932038/step, 11.3527 hours remaining, 3914.324219 MB of memory 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 1869.3437 10406.0176 6865.9522 91.5645 -81775.9510 698.3400 0.0000 0.0000 24395.2230 -37449.5101 310.0177 -61844.7331 -37272.4747 309.4194 304.0348 327.4989 349960.9095 1.0806 0.8951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45615000 LDB: ============= START OF LOAD BALANCING ============== 64261.5 LDB: ============== END OF LOAD BALANCING =============== 64261.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64261.5 LDB: ============= START OF LOAD BALANCING ============== 64261.9 LDB: Largest compute 454 load 0.043808 is 13.3% of average load 0.330016 LDB: Average compute 0.011260 is 3.4% of average load 0.330016 LDB: TIME 64261.9 LOAD: AVG 0.330016 MAX 0.351371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64261.9 LOAD: AVG 0.330016 MAX 0.351371 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64261.9 LOAD: AVG 0.330016 MAX 0.347619 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64261.9 LDB: =============== DONE WITH MIGRATION ================ 64261.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45615500 118.729 228.419 95.1487 228.419 596.318 -151.993 95.1487 -151.993 -135.323 GPRESSURE: 45615500 227.567 149.462 -3.53072 193.979 526.056 -253.019 88.7829 -241.509 -114.702 PRESSAVG: 45615500 2.98896 24.9608 -13.2787 24.9608 -25.6094 -15.366 -13.2787 -15.366 0.83428 GPRESSAVG: 45615500 4.00271 26.3383 -15.1989 26.308 -26.0316 -15.3768 -13.6416 -15.047 -0.193095 TIMING: 45615500 CPU: 64261, 0.00932797/step Wall: 64261, 0.00932797/step, 11.3607 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45615500 1894.4606 10439.3126 6824.6050 91.4438 -81799.8751 541.9727 0.0000 0.0000 24386.6341 -37621.4463 309.9085 -62008.0804 -37440.9119 308.8015 193.2415 212.9733 348454.4850 -7.2620 -7.4073 PRESSURE: 45616000 -3.55195 351.38 128.046 351.38 -330.81 -64.3461 128.046 -64.3461 -258.303 GPRESSURE: 45616000 171.858 416.061 173.268 324.479 -297.15 25.2086 238.762 -76.3489 -470.053 PRESSAVG: 45616000 26.6332 33.6537 -50.6787 33.6537 -37.2474 -57.6908 -50.6787 -57.6908 -19.2963 GPRESSAVG: 45616000 26.618 31.552 -51.0383 32.4399 -36.6242 -58.0295 -52.8671 -57.6172 -20.1206 TIMING: 45616000 CPU: 64265.6, 0.00933064/step Wall: 64265.6, 0.00933064/step, 11.3626 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45616000 1964.8396 10427.2114 6855.3360 85.3995 -81619.0252 504.1025 0.0000 0.0000 24428.2861 -37353.8500 310.4378 -61782.1361 -37182.5864 308.6072 -197.5551 -198.4485 348768.8164 -9.9702 -10.0423 PRESSURE: 45616500 -83.8151 -121.543 -153.719 -121.543 -642.478 123.502 -153.719 123.502 745.112 GPRESSURE: 45616500 -12.8158 -294.796 -25.0578 44.1124 -598.91 69.0962 -117.832 151.395 670.015 PRESSAVG: 45616500 -26.7062 -25.4984 -50.1625 -25.4984 38.451 -16.2724 -50.1625 -16.2724 -16.7716 GPRESSAVG: 45616500 -25.5519 -22.7648 -50.2486 -24.6979 36.8489 -16.5729 -48.9331 -16.928 -13.4681 TIMING: 45616500 CPU: 64270.3, 0.00926453/step Wall: 64270.3, 0.00926453/step, 11.2808 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45616500 1871.4842 10573.4175 6854.0172 80.4767 -81506.9339 538.8239 0.0000 0.0000 24624.6335 -36964.0810 312.9330 -61588.7145 -36792.7624 311.0049 6.2729 19.4296 351338.9346 -1.6756 -0.7237 LDB: ============= START OF LOAD BALANCING ============== 64276.4 LDB: ============== END OF LOAD BALANCING =============== 64276.4 LDB: =============== DONE WITH MIGRATION ================ 64276.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64276.8 LDB: Largest compute 3083 load 0.046000 is 14.0% of average load 0.329043 LDB: Average compute 0.011263 is 3.4% of average load 0.329043 LDB: TIME 64276.8 LOAD: AVG 0.329043 MAX 0.355084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64276.8 LOAD: AVG 0.329043 MAX 0.355084 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64276.8 LOAD: AVG 0.329043 MAX 0.346872 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64276.8 LDB: =============== DONE WITH MIGRATION ================ 64276.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45617000 -102.532 324.727 277.24 324.727 -31.6995 -319.391 277.24 -319.391 -617.166 GPRESSURE: 45617000 -18.0789 257.507 336.501 333.773 -100.646 -301.036 238.024 -258.659 -553.329 PRESSAVG: 45617000 13.7945 -25.7435 -14.6877 -25.7435 36.6635 20.7037 -14.6877 20.7037 -4.12063 GPRESSAVG: 45617000 13.5759 -24.8636 -13.1391 -25.6671 38.6552 20.3546 -12.6142 20.7883 -4.75232 TIMING: 45617000 CPU: 64274.9, 0.0093173/step Wall: 64274.9, 0.0093173/step, 11.3438 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45617000 1937.6374 10504.6958 6850.5385 91.3192 -81615.3493 673.1730 0.0000 0.0000 24536.4170 -37021.5683 311.8120 -61557.9852 -36850.1868 310.6368 -250.4657 -224.0180 349597.5509 15.4458 15.8262 PRESSURE: 45617500 158.881 -234.234 144.095 -234.234 428.887 213.348 144.095 213.348 80.1933 GPRESSURE: 45617500 234.123 -293.032 111.881 -109.246 344.744 273.167 -80.3532 114.984 147.985 PRESSAVG: 45617500 -32.1311 32.0831 1.00386 32.0831 49.8533 17.3734 1.00386 17.3734 10.9323 GPRESSAVG: 45617500 -32.3887 30.644 2.31753 33.8786 49.0961 15.7695 -0.905313 17.3957 13.0086 TIMING: 45617500 CPU: 64279.5, 0.00923695/step Wall: 64279.5, 0.00923695/step, 11.2447 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45617500 1873.0356 10560.4949 6848.1289 101.8486 -81750.0802 752.8028 0.0000 0.0000 24322.1937 -37291.5758 309.0896 -61613.7694 -37115.0960 310.3766 222.6537 242.2842 350390.2178 9.5515 9.9053 PRESSURE: 45618000 50.1233 -110.364 129.274 -110.364 -146.207 229.129 129.274 229.129 141.333 GPRESSURE: 45618000 98.0428 50.3073 -20.6439 -77.8873 -126.214 152.572 69.7652 375.479 76.8775 PRESSAVG: 45618000 20.349 40.3182 -22.7127 40.3182 -22.5688 14.2618 -22.7127 14.2618 -13.2871 GPRESSAVG: 45618000 19.1281 40.5156 -23.3501 39.9571 -21.0715 15.585 -22.374 13.8767 -12.5146 TIMING: 45618000 CPU: 64284.2, 0.00924605/step Wall: 64284.2, 0.00924605/step, 11.2545 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45618000 1885.6681 10488.2072 6865.7829 91.8991 -81627.1876 619.3772 0.0000 0.0000 24494.1171 -37182.1358 311.2744 -61676.2529 -37002.3890 310.3150 15.0831 16.2353 350982.5478 -5.1690 -4.8194 PRESSURE: 45618500 373.458 -123.574 -191.668 -123.574 414.524 204.093 -191.668 204.093 358.034 GPRESSURE: 45618500 298.278 -36.6936 -333.488 -352.379 537.696 149.474 -192.036 270.661 429.295 PRESSAVG: 45618500 33.1236 6.80596 11.4593 6.80596 5.70443 13.581 11.4593 13.581 -23.3361 GPRESSAVG: 45618500 32.284 8.10839 11.6326 6.31916 5.11362 13.6849 11.4867 14.6279 -22.6176 TIMING: 45618500 CPU: 64288.8, 0.00919131/step Wall: 64288.8, 0.00919131/step, 11.1866 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45618500 1899.0294 10467.4662 6856.6559 105.2601 -81751.0750 665.6533 0.0000 0.0000 24417.7148 -37339.2953 310.3035 -61757.0101 -37167.8451 309.8813 382.0052 421.7563 349456.9181 5.1640 4.9267 LDB: ============= START OF LOAD BALANCING ============== 64291.2 LDB: ============== END OF LOAD BALANCING =============== 64291.2 LDB: =============== DONE WITH MIGRATION ================ 64291.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64291.6 LDB: Largest compute 3083 load 0.043284 is 13.1% of average load 0.329463 LDB: Average compute 0.011259 is 3.4% of average load 0.329463 LDB: TIME 64291.6 LOAD: AVG 0.329463 MAX 0.353102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64291.6 LOAD: AVG 0.329463 MAX 0.353102 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64291.6 LOAD: AVG 0.329463 MAX 0.34736 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64291.6 LDB: =============== DONE WITH MIGRATION ================ 64291.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45619000 -495.459 -368.075 246.843 -368.075 -216.077 50.2392 246.843 50.2392 82.2146 GPRESSURE: 45619000 -459.278 -191.436 65.907 -318.917 -158.083 125.393 443.903 -184.704 88.2496 PRESSAVG: 45619000 13.285 -60.9547 -18.4018 -60.9547 -57.8665 -21.6663 -18.4018 -21.6663 -15.0349 GPRESSAVG: 45619000 12.2491 -59.4516 -19.0129 -61.275 -59.2698 -21.676 -17.9297 -19.0267 -12.8976 TIMING: 45619000 CPU: 64293.4, 0.00923257/step Wall: 64293.4, 0.00923258/step, 11.2355 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45619000 1889.4701 10445.4445 6889.3805 74.7802 -81437.1496 540.7485 0.0000 0.0000 24330.6274 -37266.6984 309.1968 -61597.3258 -37080.9933 308.8941 -209.7739 -176.3705 348930.7992 -19.8721 -19.9728 PRESSURE: 45619500 131.843 10.4187 -34.8518 10.4187 338.023 53.8122 -34.8518 53.8122 -573.259 GPRESSURE: 45619500 143.455 7.63489 26.056 109.942 219.374 21.913 53.5525 114.619 -432.283 PRESSAVG: 45619500 -27.5569 17.6451 -13.5047 17.6451 5.29195 25.8341 -13.5047 25.8341 3.1359 GPRESSAVG: 45619500 -28.6781 16.2446 -11.5178 15.1281 6.74132 25.9947 -15.1903 23.3671 4.24016 TIMING: 45619500 CPU: 64298, 0.00929943/step Wall: 64298, 0.00929943/step, 11.3156 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45619500 1946.6846 10424.0570 6831.1182 92.3601 -81691.0383 606.7240 0.0000 0.0000 24519.2091 -37270.8853 311.5933 -61790.0944 -37090.6872 310.0407 -34.4645 -23.1511 349841.9909 -6.3763 -5.8989 WRITING COORDINATES TO DCD FILE AT STEP 45620000 WRITING COORDINATES TO RESTART FILE AT STEP 45620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45620000 -45.4841 162.993 -111.909 162.993 -138.345 -216.079 -111.909 -216.079 -326.118 GPRESSURE: 45620000 -72.7951 199.499 -30.8556 191.674 -127.234 -151.177 -136.707 -275.652 -243.907 PRESSAVG: 45620000 -10.2261 11.2186 -48.5413 11.2186 -39.3781 -0.0347225 -48.5413 -0.0347225 11.7944 GPRESSAVG: 45620000 -10.0817 10.1764 -48.8434 11.8871 -39.5822 0.488653 -47.347 -0.454986 11.4656 TIMING: 45620000 CPU: 64302.7, 0.00930434/step Wall: 64302.7, 0.00930434/step, 11.3203 hours remaining, 3914.324219 MB of memory 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 1955.2080 10457.2917 6836.0656 84.7644 -81261.7985 484.2701 0.0000 0.0000 24494.7026 -36949.4961 311.2819 -61444.1987 -36776.3407 309.9625 -169.9825 -147.9786 349642.0442 -12.6033 -12.7328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45620000 WRITING VELOCITIES TO RESTART FILE AT STEP 45620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 64306.1 LDB: ============== END OF LOAD BALANCING =============== 64306.1 LDB: =============== DONE WITH MIGRATION ================ 64306.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64306.4 LDB: Largest compute 3083 load 0.047068 is 14.3% of average load 0.328939 LDB: Average compute 0.011229 is 3.4% of average load 0.328939 LDB: TIME 64306.4 LOAD: AVG 0.328939 MAX 0.357174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64306.4 LOAD: AVG 0.328939 MAX 0.357174 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64306.5 LOAD: AVG 0.328939 MAX 0.346829 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64306.5 LDB: =============== DONE WITH MIGRATION ================ 64306.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45620500 449.4 124.897 -790.27 124.897 50.8764 -114.535 -790.27 -114.535 369.553 GPRESSURE: 45620500 544.625 -43.731 -804.25 186.467 178.167 -42.3527 -707.295 -90.3041 193.87 PRESSAVG: 45620500 14.338 22.2619 -60.9635 22.2619 -27.0318 -10.8799 -60.9635 -10.8799 9.12145 GPRESSAVG: 45620500 14.3934 20.5983 -59.1048 24.2112 -26.9646 -8.86223 -61.1245 -11.5906 8.45908 TIMING: 45620500 CPU: 64307.3, 0.00930843/step Wall: 64307.3, 0.00930843/step, 11.324 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45620500 1846.8934 10385.7873 6843.2402 94.9389 -81317.0272 607.5849 0.0000 0.0000 24286.2342 -37252.3483 308.6326 -61538.5825 -37074.5265 310.3463 289.9432 305.5540 350643.3983 -1.1908 -1.3707 PRESSURE: 45621000 -643.941 -4.31881 310.227 -4.31881 -122.538 -336.459 310.227 -336.459 -479.974 GPRESSURE: 45621000 -688.307 -146.303 130.043 59.5968 -126.692 -333.27 257.55 -251.497 -309.526 PRESSAVG: 45621000 -30.883 -8.86911 -51.7154 -8.86911 1.36551 -26.8922 -51.7154 -26.8922 -4.1794 GPRESSAVG: 45621000 -31.7284 -8.4726 -52.6835 -11.2113 1.6048 -27.0133 -51.884 -26.372 -3.50998 TIMING: 45621000 CPU: 64312, 0.00928391/step Wall: 64312, 0.00928391/step, 11.2928 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45621000 1962.7486 10417.8835 6837.9564 91.3662 -81137.9339 286.7738 0.0000 0.0000 24350.9174 -37190.2880 309.4546 -61541.2053 -37007.9263 309.4258 -415.4842 -374.8413 350394.9422 -11.2323 -11.2112 PRESSURE: 45621500 -240.899 384.787 52.4093 384.787 938.24 -198.221 52.4093 -198.221 -629.415 GPRESSURE: 45621500 -63.3948 314.557 94.5103 535.192 847.679 -189.555 19.6377 -12.2287 -667.083 PRESSAVG: 45621500 -18.9821 19.9687 3.27052 19.9687 -8.69823 -14.0679 3.27052 -14.0679 7.41638 GPRESSAVG: 45621500 -17.8906 19.0179 3.9486 21.0902 -8.2793 -14.9603 2.14116 -13.1431 7.04031 TIMING: 45621500 CPU: 64316.6, 0.00933244/step Wall: 64316.6, 0.00933243/step, 11.3506 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45621500 1930.2659 10446.9053 6861.7494 91.9442 -81606.3171 728.7288 0.0000 0.0000 24478.0243 -37068.6991 311.0699 -61546.7234 -36884.3709 310.7255 22.6422 39.0672 351202.1359 -6.7546 -6.3765 LDB: ============= START OF LOAD BALANCING ============== 64321 LDB: ============== END OF LOAD BALANCING =============== 64321 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64321 LDB: ============= START OF LOAD BALANCING ============== 64321.3 LDB: Largest compute 454 load 0.041737 is 12.7% of average load 0.329681 LDB: Average compute 0.011244 is 3.4% of average load 0.329681 LDB: TIME 64321.3 LOAD: AVG 0.329681 MAX 0.353252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64321.3 LOAD: AVG 0.329681 MAX 0.353252 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64321.3 LOAD: AVG 0.329681 MAX 0.347345 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64321.3 LDB: =============== DONE WITH MIGRATION ================ 64321.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45622000 -654.69 203.367 -83.1632 203.367 31.2215 141.179 -83.1632 141.179 -119.525 GPRESSURE: 45622000 -577.204 98.5737 -117.05 50.4793 -17.9215 177.356 -82.0831 261.278 -98.7175 PRESSAVG: 45622000 -50.7875 57.6824 -13.3934 57.6824 51.1565 -3.07819 -13.3934 -3.07819 20.2473 GPRESSAVG: 45622000 -52.9247 56.5588 -13.6145 57.2998 51.2318 -3.91895 -12.7348 -2.58168 19.6975 TIMING: 45622000 CPU: 64321.3, 0.00928675/step Wall: 64321.3, 0.00928675/step, 11.2937 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45622000 1984.9906 10426.0659 6851.2606 84.4426 -81564.8934 660.6825 0.0000 0.0000 24319.9420 -37237.5092 309.0610 -61557.4512 -37070.6149 310.5974 -247.6643 -231.2808 350996.9133 6.8721 6.0015 PRESSURE: 45622500 447.387 84.018 -59.1828 84.018 211.804 -140.643 -59.1828 -140.643 313.401 GPRESSURE: 45622500 536.306 310.516 -75.4809 -86.7179 205.575 -158.139 39.3681 -162.506 336.078 PRESSAVG: 45622500 37.2303 67.8055 -32.6017 67.8055 -62.0845 -28.9705 -32.6017 -28.9705 32.5934 GPRESSAVG: 45622500 39.347 65.9948 -31.9142 66.7881 -62.8776 -29.7802 -33.3546 -31.2899 32.4803 TIMING: 45622500 CPU: 64325.9, 0.00926437/step Wall: 64325.9, 0.00926437/step, 11.2652 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45622500 1946.5520 10399.9559 6848.4376 91.4022 -81604.9106 768.3495 0.0000 0.0000 24640.6198 -36909.5937 313.1362 -61550.2135 -36724.6282 310.8563 324.1974 359.3195 349804.8152 2.5797 2.9832 PRESSURE: 45623000 122.183 14.716 -106.941 14.716 658.748 102.571 -106.941 102.571 -13.0343 GPRESSURE: 45623000 175.095 -104.464 -50.439 -94.8864 641.965 99.14 56.8555 144.342 -11.4061 PRESSAVG: 45623000 9.38127 63.0973 -80.8338 63.0973 40.0049 2.31863 -80.8338 2.31863 -8.98673 GPRESSAVG: 45623000 10.152 63.2024 -80.3554 64.7573 41.8264 2.4947 -80.9988 4.92943 -9.63332 TIMING: 45623000 CPU: 64330.5, 0.00925439/step Wall: 64330.5, 0.00925439/step, 11.2518 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45623000 1993.3508 10624.4933 6840.6534 86.6193 -81744.2017 632.7780 0.0000 0.0000 24338.4343 -37227.8725 309.2960 -61566.3068 -37058.4747 310.8798 255.9655 268.5515 347571.3536 13.4665 14.1150 LDB: ============= START OF LOAD BALANCING ============== 64335.8 LDB: ============== END OF LOAD BALANCING =============== 64335.8 LDB: =============== DONE WITH MIGRATION ================ 64335.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64336.2 LDB: Largest compute 3083 load 0.044667 is 13.6% of average load 0.328562 LDB: Average compute 0.011227 is 3.4% of average load 0.328562 LDB: TIME 64336.2 LOAD: AVG 0.328562 MAX 0.358305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64336.2 LOAD: AVG 0.328562 MAX 0.358305 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64336.2 LOAD: AVG 0.328562 MAX 0.346251 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64336.2 LDB: =============== DONE WITH MIGRATION ================ 64336.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45623500 107.68 192.344 -7.4265 192.344 -15.693 262.123 -7.4265 262.123 -0.298394 GPRESSURE: 45623500 229.491 166.352 101.686 218.785 -91.3207 249.312 -57.9458 25.3006 2.77313 PRESSAVG: 45623500 28.2198 26.9039 -8.34651 26.9039 24.1284 -72.4122 -8.34651 -72.4122 24.3776 GPRESSAVG: 45623500 30.239 29.8801 -8.20738 26.7814 23.7149 -73.8082 -10.6127 -72.8107 23.8958 TIMING: 45623500 CPU: 64335.2, 0.00931598/step Wall: 64335.2, 0.00931598/step, 11.3254 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45623500 1923.2003 10516.4653 6856.6076 84.6429 -81423.6500 563.0585 0.0000 0.0000 24531.9050 -36947.7704 311.7546 -61479.6754 -36761.6381 310.9587 30.5629 46.9810 350244.1268 25.5753 25.9499 PRESSURE: 45624000 -139.024 144.549 -124.66 144.549 278.835 260.075 -124.66 260.075 110.184 GPRESSURE: 45624000 -174.84 61.6863 127.069 -0.27436 357.121 320.258 -116.525 164.711 112.752 PRESSAVG: 45624000 62.5187 32.8565 -38.8247 32.8565 -55.6737 -48.6332 -38.8247 -48.6332 16.5872 GPRESSAVG: 45624000 61.0376 31.8188 -39.5632 34.2564 -55.0943 -48.2995 -37.4097 -45.7399 17.112 TIMING: 45624000 CPU: 64339.8, 0.00926284/step Wall: 64339.8, 0.00926284/step, 11.2595 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45624000 1921.3820 10471.9533 6863.2607 88.7301 -81598.0057 601.0413 0.0000 0.0000 24511.4466 -37140.1917 311.4947 -61651.6383 -36958.5928 310.2848 83.3318 98.3445 350338.4586 7.8107 7.6851 PRESSURE: 45624500 -173.349 132.185 52.4662 132.185 -171.048 -255.227 52.4662 -255.227 -409.442 GPRESSURE: 45624500 -333.334 193.321 -81.245 106.417 -105.291 -203.244 125.755 -326.65 -233.726 PRESSAVG: 45624500 -48.6446 10.9726 -37.0785 10.9726 50.0695 -37.6624 -37.0785 -37.6624 9.04832 GPRESSAVG: 45624500 -47.4506 8.92425 -36.5158 12.1752 50.3243 -37.4539 -35.6065 -38.4052 8.20991 TIMING: 45624500 CPU: 64344.5, 0.00932072/step Wall: 64344.5, 0.00932072/step, 11.3286 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45624500 1895.4850 10478.8192 6874.1864 83.8428 -81471.3889 594.3575 0.0000 0.0000 24496.8076 -37047.8904 311.3086 -61544.6981 -36876.8986 310.5599 -251.2793 -224.1172 350466.5027 3.4910 3.6946 LDB: ============= START OF LOAD BALANCING ============== 64350.7 LDB: ============== END OF LOAD BALANCING =============== 64350.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64350.7 LDB: ============= START OF LOAD BALANCING ============== 64351 LDB: Largest compute 3083 load 0.045348 is 13.8% of average load 0.329769 LDB: Average compute 0.011238 is 3.4% of average load 0.329769 LDB: TIME 64351 LOAD: AVG 0.329769 MAX 0.356674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64351.1 LOAD: AVG 0.329769 MAX 0.356674 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64351.1 LOAD: AVG 0.329769 MAX 0.34731 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64351.1 LDB: =============== DONE WITH MIGRATION ================ 64351.1 Info: useSync: 1 useProxySync: 0 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 203.506 56.312 265.794 56.312 207.424 -212.601 265.794 -212.601 337.657 GPRESSURE: 45625000 154.342 -115.195 207.896 155.538 335.527 -155.162 -32.2352 -326.938 297.245 PRESSAVG: 45625000 -17.2007 47.3834 10.6665 47.3834 -19.1834 -17.1469 10.6665 -17.1469 -13.8118 GPRESSAVG: 45625000 -16.3519 45.8219 11.3834 48.1413 -18.7199 -16.5235 10.246 -17.1531 -14.7444 TIMING: 45625000 CPU: 64349.2, 0.00934634/step Wall: 64349.2, 0.00934634/step, 11.3584 hours remaining, 3914.324219 MB of memory 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 1951.9896 10506.3451 6819.7296 100.5059 -81506.0275 591.4290 0.0000 0.0000 24348.2120 -37187.8163 309.4202 -61536.0282 -37017.7735 310.3591 249.5292 262.3711 350135.4353 -16.7319 -16.6054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45625000 PRESSURE: 45625500 -175.197 -126.941 103.005 -126.941 -496.768 92.9973 103.005 92.9973 394.754 GPRESSURE: 45625500 -54.0921 -110.567 71.6019 -7.6531 -522.602 41.4603 6.23753 151.348 337.848 PRESSAVG: 45625500 9.23947 -35.616 21.4843 -35.616 -46.1253 -14.3324 21.4843 -14.3324 -19.8184 GPRESSAVG: 45625500 7.46126 -37.0103 20.3265 -35.0686 -45.6572 -14.7622 21.4301 -15.4268 -19.1842 TIMING: 45625500 CPU: 64353.8, 0.00926758/step Wall: 64353.8, 0.00926758/step, 11.2614 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45625500 1887.9133 10412.8230 6837.9054 88.4070 -81115.4183 506.2172 0.0000 0.0000 24270.5354 -37111.6170 308.4331 -61382.1524 -36936.2050 309.6208 -92.4037 -79.6155 350480.2281 -18.9014 -19.1267 PRESSURE: 45626000 -276.925 167.577 -4.47175 167.577 550.746 -149.52 -4.47175 -149.52 -713.781 GPRESSURE: 45626000 -48.6309 58.8511 101.826 173.886 415.421 -146.834 71.6933 68.3223 -676.349 PRESSAVG: 45626000 118.726 -69.9307 -10.565 -69.9307 -91.6742 -3.7714 -10.565 -3.7714 -2.44442 GPRESSAVG: 45626000 118.655 -68.7978 -9.86373 -70.836 -93.4549 -3.23035 -10.7027 -3.58664 -1.19649 TIMING: 45626000 CPU: 64358.4, 0.00926854/step Wall: 64358.4, 0.00926854/step, 11.2613 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45626000 1893.5033 10442.0198 6873.0935 83.2781 -81398.7539 536.5977 0.0000 0.0000 24459.8704 -37110.3912 310.8392 -61570.2616 -36933.5560 310.1134 -146.6533 -103.1862 349612.1727 8.2026 8.0011 PRESSURE: 45626500 167.65 125.232 -236.754 125.232 376.56 -111.166 -236.754 -111.166 -165.299 GPRESSURE: 45626500 130.075 199.659 -244.848 118.436 452.904 -100.935 -330.796 -158.058 -151.706 PRESSAVG: 45626500 46.0826 -9.55817 10.5951 -9.55817 -37.4139 50.6419 10.5951 50.6419 15.0137 GPRESSAVG: 45626500 46.0993 -10.8694 12.1186 -8.5326 -36.1133 52.1273 10.942 51.6193 15.8287 TIMING: 45626500 CPU: 64363.1, 0.00927988/step Wall: 64363.1, 0.00927988/step, 11.2738 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45626500 1951.1509 10326.4327 6859.3867 90.5767 -81614.9265 744.0883 0.0000 0.0000 24330.0654 -37313.2258 309.1896 -61643.2912 -37135.0875 309.7817 126.3036 143.7580 349870.1631 7.8941 8.6049 LDB: ============= START OF LOAD BALANCING ============== 64365.5 LDB: ============== END OF LOAD BALANCING =============== 64365.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64365.5 LDB: ============= START OF LOAD BALANCING ============== 64365.9 LDB: Largest compute 3083 load 0.044584 is 13.5% of average load 0.330725 LDB: Average compute 0.011255 is 3.4% of average load 0.330725 LDB: TIME 64365.9 LOAD: AVG 0.330725 MAX 0.355227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64365.9 LOAD: AVG 0.330725 MAX 0.355227 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64365.9 LOAD: AVG 0.330725 MAX 0.348553 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64365.9 LDB: =============== DONE WITH MIGRATION ================ 64365.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45627000 535.482 -33.0939 -279.96 -33.0939 -82.3233 63.8944 -279.96 63.8944 236.167 GPRESSURE: 45627000 495.19 -153.072 -311.358 -85.581 -6.6319 158.192 -364.796 81.9845 282.859 PRESSAVG: 45627000 -24.6414 -5.58001 -6.62993 -5.58001 25.8014 -0.90675 -6.62993 -0.90675 -1.68454 GPRESSAVG: 45627000 -25.3424 -3.48881 -7.17595 -6.38651 25.3687 -2.91225 -7.71451 1.10934 -1.70458 TIMING: 45627000 CPU: 64367.7, 0.00925018/step Wall: 64367.7, 0.00925018/step, 11.2364 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45627000 1918.0797 10368.1469 6888.4142 88.9007 -81587.8319 775.1077 0.0000 0.0000 24368.5580 -37180.6246 309.6788 -61549.1826 -37002.1497 309.9434 229.7752 257.1389 349159.9321 -0.1748 -0.5594 PRESSURE: 45627500 -370.93 -57.6837 -95.4224 -57.6837 61.51 82.9903 -95.4224 82.9903 -318.641 GPRESSURE: 45627500 -489.003 59.0632 -131.752 -126.34 165.064 147.25 -68.1942 83.5977 -218.426 PRESSAVG: 45627500 -1.13157 7.57965 -54.1201 7.57965 3.79314 -2.90327 -54.1201 -2.90327 38.83 GPRESSAVG: 45627500 -1.55346 5.05155 -54.8966 7.08913 4.84969 -1.70307 -54.45 -3.56422 37.8119 TIMING: 45627500 CPU: 64372.3, 0.00925041/step Wall: 64372.3, 0.00925041/step, 11.2354 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45627500 1925.6627 10420.3158 6915.4361 89.7350 -81313.8811 504.4546 0.0000 0.0000 24287.3828 -37170.8940 308.6472 -61458.2768 -37002.2733 310.0692 -209.3537 -180.7885 349169.5934 13.8305 13.7027 PRESSURE: 45628000 -244.365 33.7636 175.012 33.7636 -418.018 -261.271 175.012 -261.271 -261.621 GPRESSURE: 45628000 -295.016 196.766 77.4393 7.45952 -236.719 -146.912 192.205 -354.988 -298.122 PRESSAVG: 45628000 -16.5518 34.6386 -0.735048 34.6386 11.935 -32.7293 -0.735048 -32.7293 42.1934 GPRESSAVG: 45628000 -14.5743 36.814 -0.228695 34.9702 12.6296 -30.288 -0.539965 -33.1067 43.1117 TIMING: 45628000 CPU: 64376.9, 0.00923805/step Wall: 64376.9, 0.00923805/step, 11.2191 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45628000 1879.6930 10586.5690 6886.9929 109.1344 -81154.1916 360.5458 0.0000 0.0000 24345.1906 -36986.0659 309.3818 -61331.2565 -36812.2824 309.6680 -308.0014 -276.6190 349285.6552 12.5256 13.7223 LDB: ============= START OF LOAD BALANCING ============== 64380.3 LDB: ============== END OF LOAD BALANCING =============== 64380.3 LDB: =============== DONE WITH MIGRATION ================ 64380.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64380.7 LDB: Largest compute 3083 load 0.041966 is 12.8% of average load 0.329093 LDB: Average compute 0.011250 is 3.4% of average load 0.329093 LDB: TIME 64380.7 LOAD: AVG 0.329093 MAX 0.353578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64380.7 LOAD: AVG 0.329093 MAX 0.353578 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64380.7 LOAD: AVG 0.329093 MAX 0.345815 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64380.7 LDB: =============== DONE WITH MIGRATION ================ 64380.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45628500 -8.47166 2.17525 134.501 2.17525 437.352 -168.536 134.501 -168.536 16.7454 GPRESSURE: 45628500 37.0617 2.28413 186.906 -33.1443 509.37 -316.152 153.217 -97.566 -123.457 PRESSAVG: 45628500 -20.9003 40.91 -75.2776 40.91 -23.292 -71.2066 -75.2776 -71.2066 41.4572 GPRESSAVG: 45628500 -21.2794 41.3717 -74.9788 42.2568 -23.7758 -70.9147 -74.9048 -72.1406 40.4209 TIMING: 45628500 CPU: 64381.6, 0.00931057/step Wall: 64381.6, 0.00931057/step, 11.3059 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45628500 1904.8282 10487.2320 6857.6067 89.9369 -81680.3312 713.5846 0.0000 0.0000 24448.3554 -37178.7874 310.6929 -61627.1427 -36999.7509 309.9107 148.5418 140.9914 349853.8548 -0.9117 -1.5448 PRESSURE: 45629000 119.025 -67.0665 -324.568 -67.0665 263.053 237.018 -324.568 237.018 113.304 GPRESSURE: 45629000 239.497 45.6605 -322.229 -30.8971 270.531 270.333 -220.649 96.6918 167.829 PRESSAVG: 45629000 78.5415 24.2807 -41.2189 24.2807 -35.5817 -31.5158 -41.2189 -31.5158 7.02477 GPRESSAVG: 45629000 80.3334 23.8182 -42.1036 24.1923 -35.788 -29.2725 -41.0234 -30.6623 7.9204 TIMING: 45629000 CPU: 64386.2, 0.00927102/step Wall: 64386.2, 0.00927102/step, 11.2566 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45629000 1927.5718 10347.2051 6927.6428 93.6944 -81635.0905 715.4250 0.0000 0.0000 24561.1770 -37062.3742 312.1266 -61623.5513 -36879.5678 309.7970 165.1274 225.9520 349731.4776 16.6615 17.4886 PRESSURE: 45629500 322.193 3.86021 -109.649 3.86021 329.21 -194.243 -109.649 -194.243 -28.0288 GPRESSURE: 45629500 359.701 -27.6913 -190.101 35.1316 360.4 -288.298 134.658 -112.452 -58.9289 PRESSAVG: 45629500 -11.3027 33.7757 -53.2388 33.7757 1.93322 46.3202 -53.2388 46.3202 -10.5097 GPRESSAVG: 45629500 -11.6155 31.6004 -53.8386 31.7064 1.89728 43.6905 -53.8429 47.4725 -10.594 TIMING: 45629500 CPU: 64390.9, 0.00927772/step Wall: 64390.9, 0.00927772/step, 11.2634 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45629500 1902.5228 10506.9669 6905.3823 79.3252 -81660.2788 664.2634 0.0000 0.0000 24458.5461 -37143.2721 310.8224 -61601.8181 -36959.8666 310.7275 207.7916 220.3908 349669.0343 -6.6264 -6.7707 LDB: ============= START OF LOAD BALANCING ============== 64395.2 LDB: ============== END OF LOAD BALANCING =============== 64395.2 LDB: =============== DONE WITH MIGRATION ================ 64395.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64395.6 LDB: Largest compute 3083 load 0.043482 is 13.2% of average load 0.329476 LDB: Average compute 0.011255 is 3.4% of average load 0.329476 LDB: TIME 64395.6 LOAD: AVG 0.329476 MAX 0.360831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64395.6 LOAD: AVG 0.329476 MAX 0.360831 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64395.6 LOAD: AVG 0.329476 MAX 0.347352 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64395.6 LDB: =============== DONE WITH MIGRATION ================ 64395.6 Info: useSync: 1 useProxySync: 0 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 -622.591 459.089 58.7403 459.089 82.1234 296.668 58.7403 296.668 405.992 GPRESSURE: 45630000 -569.042 465.625 -93.4503 296.754 145.229 355.308 -26.899 256.285 385.949 PRESSAVG: 45630000 -86.1291 14.4184 19.42 14.4184 130.34 5.29605 19.42 5.29605 24.2441 GPRESSAVG: 45630000 -84.7478 14.1524 19.269 12.3493 130.619 4.62462 18.7945 6.86197 23.956 TIMING: 45630000 CPU: 64395.5, 0.00935088/step Wall: 64395.5, 0.00935088/step, 11.3509 hours remaining, 3914.324219 MB of memory 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 1905.5387 10546.3132 6876.7193 99.2144 -81679.1891 583.7907 0.0000 0.0000 24427.7145 -37239.8985 310.4306 -61667.6130 -37068.5294 309.2942 -44.8253 -12.6214 350706.6488 22.8184 23.2757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45630000 PRESSURE: 45630500 -402.551 -273.777 137.344 -273.777 50.3521 172.217 137.344 172.217 211.271 GPRESSURE: 45630500 -301.854 -173.776 276.713 -278.284 -27.1286 55.4229 89.4744 98.8426 319.01 PRESSAVG: 45630500 -39.3953 31.4377 49.4607 31.4377 6.78037 -7.87167 49.4607 -7.87167 -16.2603 GPRESSAVG: 45630500 -38.1157 30.6874 48.3548 32.3672 6.12364 -6.39204 50.5214 -8.1305 -17.3488 TIMING: 45630500 CPU: 64400.2, 0.00928195/step Wall: 64400.2, 0.00928195/step, 11.266 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45630500 1893.2659 10431.5752 6861.6682 100.0928 -81721.4636 751.8202 0.0000 0.0000 24334.3685 -37348.6728 309.2443 -61683.0412 -37166.1617 309.7398 -46.9758 -3.3243 349899.8367 -16.2917 -16.4470 PRESSURE: 45631000 -133.803 432.698 228.059 432.698 121.115 -140.323 228.059 -140.323 316.234 GPRESSURE: 45631000 13.4824 376.865 54.3562 448.321 37.4903 -164.699 207.695 -68.3505 296.899 PRESSAVG: 45631000 -24.6922 7.02966 9.33628 7.02966 21.7349 41.6905 9.33628 41.6905 8.5667 GPRESSAVG: 45631000 -24.0703 7.49543 9.32966 7.21254 22.6969 40.7423 9.27723 41.8237 7.64673 TIMING: 45631000 CPU: 64404.8, 0.0092555/step Wall: 64404.8, 0.0092555/step, 11.2326 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45631000 1882.5141 10445.9112 6869.4532 99.3738 -81288.2785 460.4813 0.0000 0.0000 24237.2961 -37293.2487 308.0107 -61530.5448 -37117.4483 309.3527 101.1820 115.9573 349610.6438 1.8698 2.0911 LDB: ============= START OF LOAD BALANCING ============== 64410.1 LDB: ============== END OF LOAD BALANCING =============== 64410.1 LDB: =============== DONE WITH MIGRATION ================ 64410.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64410.4 LDB: Largest compute 3083 load 0.046825 is 14.2% of average load 0.329362 LDB: Average compute 0.011259 is 3.4% of average load 0.329362 LDB: TIME 64410.4 LOAD: AVG 0.329362 MAX 0.350799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64410.4 LOAD: AVG 0.329362 MAX 0.350799 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64410.4 LOAD: AVG 0.329362 MAX 0.347144 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64410.4 LDB: =============== DONE WITH MIGRATION ================ 64410.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45631500 -253.446 -113.563 350.271 -113.563 -592.892 -158.29 350.271 -158.29 -623.421 GPRESSURE: 45631500 -235.733 -219.953 179.684 -24.1059 -402.936 -186.581 216.306 -80.5445 -709.232 PRESSAVG: 45631500 16.807 60.8262 4.91549 60.8262 16.4436 47.9198 4.91549 47.9198 -6.44914 GPRESSAVG: 45631500 17.1442 61.484 3.62461 60.7398 16.3585 46.7642 4.49432 47.582 -7.30348 TIMING: 45631500 CPU: 64409.5, 0.00929832/step Wall: 64409.5, 0.00929832/step, 11.2833 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45631500 1918.3334 10432.4273 6797.7532 106.2363 -81778.0243 684.9146 0.0000 0.0000 24375.7406 -37462.6189 309.7701 -61838.3595 -37278.5463 308.4639 -489.9195 -449.3001 348611.6992 8.9338 8.7331 PRESSURE: 45632000 -398.133 38.9612 421.321 38.9612 -152.997 325.76 421.321 325.76 168.947 GPRESSURE: 45632000 -299.69 158.233 343.551 122.216 -14.2193 389.976 257.635 226.035 67.0628 PRESSAVG: 45632000 -30.4571 104.105 4.58687 104.105 26.8351 17.6853 4.58687 17.6853 1.13062 GPRESSAVG: 45632000 -28.931 104.754 4.36114 103.537 26.9162 16.9874 6.5339 18.1401 3.78015 TIMING: 45632000 CPU: 64414.1, 0.00924888/step Wall: 64414.1, 0.00924888/step, 11.222 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45632000 1852.9647 10449.9114 6908.8134 80.0067 -81150.1013 365.0693 0.0000 0.0000 24333.4597 -37159.8761 309.2328 -61493.3358 -36976.1160 308.8348 -127.3945 -82.2822 350498.1039 -0.8305 0.5884 PRESSURE: 45632500 874.383 -145.993 -288.88 -145.993 -197.526 -297.8 -288.88 -297.8 -348.843 GPRESSURE: 45632500 696.118 -221.875 -345.005 -104.181 -75.2292 -240.967 -348.754 -44.5897 -225.421 PRESSAVG: 45632500 -14.9453 43.6483 5.71033 43.6483 52.6051 -7.83968 5.71033 -7.83968 4.19395 GPRESSAVG: 45632500 -17.1139 40.0873 5.5029 44.9059 53.8234 -5.78879 4.63363 -8.70864 5.28994 TIMING: 45632500 CPU: 64418.8, 0.00933363/step Wall: 64418.8, 0.00933363/step, 11.3235 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45632500 1904.6966 10470.4097 6943.5958 84.4006 -81635.0049 646.3298 0.0000 0.0000 24519.5158 -37066.0567 311.5972 -61585.5725 -36884.4710 310.0475 109.3383 131.8226 348523.2537 13.9513 13.9998 LDB: ============= START OF LOAD BALANCING ============== 64425 LDB: ============== END OF LOAD BALANCING =============== 64425 LDB: =============== DONE WITH MIGRATION ================ 64425 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64425.3 LDB: Largest compute 3084 load 0.044585 is 13.5% of average load 0.329488 LDB: Average compute 0.011241 is 3.4% of average load 0.329488 LDB: TIME 64425.3 LOAD: AVG 0.329488 MAX 0.358694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64425.3 LOAD: AVG 0.329488 MAX 0.358694 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64425.3 LOAD: AVG 0.329488 MAX 0.347405 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64425.3 LDB: =============== DONE WITH MIGRATION ================ 64425.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45633000 -100.784 309.69 93.6084 309.69 -280.493 -159.749 93.6084 -159.749 137.799 GPRESSURE: 45633000 -159.416 203.455 6.99121 475.564 -152 -330.787 57.65 -196.22 133.769 PRESSAVG: 45633000 -28.3869 76.0739 35.0404 76.0739 58.9905 -34.3534 35.0404 -34.3534 6.06098 GPRESSAVG: 45633000 -26.6716 78.0452 35.0773 76.7921 59.1692 -35.4344 36.8512 -32.4616 6.23513 TIMING: 45633000 CPU: 64423.4, 0.00937747/step Wall: 64423.4, 0.00937747/step, 11.3754 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45633000 1942.3392 10445.2571 6896.6134 89.0478 -81085.1610 497.1025 0.0000 0.0000 24453.8330 -36760.9678 310.7625 -61214.8008 -36582.2214 310.2654 -81.1593 -59.2158 350344.4362 12.2215 12.9109 PRESSURE: 45633500 -590.353 99.6818 -56.8724 99.6818 -209.833 244.108 -56.8724 244.108 70.4444 GPRESSURE: 45633500 -464.381 88.4981 -73.2001 303.705 -312.941 201.444 -2.07136 440.576 82.3896 PRESSAVG: 45633500 -15.4684 64.7766 -15.3779 64.7766 19.5736 2.94386 -15.3779 2.94386 -7.67883 GPRESSAVG: 45633500 -15.1219 62.4009 -13.4329 64.0172 20.2637 3.0095 -14.4886 4.31443 -7.20441 TIMING: 45633500 CPU: 64428.1, 0.00932587/step Wall: 64428.1, 0.00932587/step, 11.3115 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45633500 1899.1534 10627.5172 6911.9220 93.8827 -81305.0235 384.9179 0.0000 0.0000 24679.8717 -36707.7585 313.6350 -61387.6302 -36537.0441 311.4788 -243.2470 -231.6440 348862.3831 -1.1912 -0.6875 PRESSURE: 45634000 170.554 435.176 375.718 435.176 -624.978 -100.664 375.718 -100.664 12.6344 GPRESSURE: 45634000 -22.2872 401.443 80.5524 541.335 -556.388 130.274 441.003 -256.249 203.091 PRESSAVG: 45634000 53.7726 73.9109 -2.50116 73.9109 -2.68457 7.81021 -2.50116 7.81021 12.0876 GPRESSAVG: 45634000 53.3293 74.1822 -3.2298 75.9746 -2.49235 6.90939 -2.20662 5.5687 12.1675 TIMING: 45634000 CPU: 64432.8, 0.00931113/step Wall: 64432.8, 0.00931113/step, 11.2923 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45634000 1894.8603 10408.8901 6902.1854 96.8388 -81176.0608 562.7445 0.0000 0.0000 24401.3234 -36909.2184 310.0952 -61310.5418 -36717.0496 311.5472 -147.2631 -125.1949 347833.6813 21.0586 21.0015 PRESSURE: 45634500 286.397 378.863 -30.9416 378.863 281.543 -74.5173 -30.9416 -74.5173 367.119 GPRESSURE: 45634500 243.601 401.473 39.2663 464.059 272.327 -66.3825 35.3285 8.36143 518.964 PRESSAVG: 45634500 -24.0005 17.1588 -54.3493 17.1588 69.2163 19.3125 -54.3493 19.3125 11.3446 GPRESSAVG: 45634500 -22.8175 16.8519 -53.9745 16.2896 69.983 19.6783 -56.5524 22.8588 13.6133 TIMING: 45634500 CPU: 64437.4, 0.00931951/step Wall: 64437.4, 0.00931951/step, 11.3012 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45634500 1882.0185 10492.1205 6902.1801 97.7920 -81275.6975 627.1832 0.0000 0.0000 24328.4367 -36945.9664 309.1689 -61274.4032 -36765.1327 310.0683 311.6864 344.9638 349726.5831 18.8534 20.2596 LDB: ============= START OF LOAD BALANCING ============== 64439.9 LDB: ============== END OF LOAD BALANCING =============== 64439.9 LDB: =============== DONE WITH MIGRATION ================ 64439.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64440.3 LDB: Largest compute 3083 load 0.041611 is 12.7% of average load 0.328582 LDB: Average compute 0.011219 is 3.4% of average load 0.328582 LDB: TIME 64440.3 LOAD: AVG 0.328582 MAX 0.357622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64440.3 LOAD: AVG 0.328582 MAX 0.357622 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64440.3 LOAD: AVG 0.328582 MAX 0.346102 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64440.3 LDB: =============== DONE WITH MIGRATION ================ 64440.3 Info: useSync: 1 useProxySync: 0 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 187.879 192.625 67.5072 192.625 -305.358 250.343 67.5072 250.343 -300.387 GPRESSURE: 45635000 73.7062 123.539 227.859 191.832 -193.576 223.38 103.169 329.845 -229.25 PRESSAVG: 45635000 6.09484 22.8038 -34.8116 22.8038 29.4434 -43.3261 -34.8116 -43.3261 -10.229 GPRESSAVG: 45635000 6.82369 24.132 -35.703 22.717 28.4229 -45.0397 -35.5915 -43.4047 -10.4071 TIMING: 45635000 CPU: 64442.1, 0.00929752/step Wall: 64442.1, 0.00929752/step, 11.2732 hours remaining, 3914.324219 MB of memory 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 1904.7551 10490.8130 6868.5339 90.6169 -81059.6092 416.8098 0.0000 0.0000 24384.5493 -36903.5312 309.8820 -61288.0806 -36721.6269 310.3130 -139.2888 -116.3731 349747.8640 8.4364 8.2798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45635000 PRESSURE: 45635500 -68.4222 -11.2639 -263.369 -11.2639 -126.382 -15.2861 -263.369 -15.2861 94.8407 GPRESSURE: 45635500 -19.9824 10.6814 -211.819 44.8247 -119.405 97.8939 -221.941 44.0078 114.086 PRESSAVG: 45635500 74.1912 83.9053 -83.1585 83.9053 -47.1107 36.3975 -83.1585 36.3975 27.4242 GPRESSAVG: 45635500 73.6725 84.7191 -81.9573 84.8448 -45.9549 35.6093 -83.269 34.0787 27.7444 TIMING: 45635500 CPU: 64446.7, 0.00927369/step Wall: 64446.7, 0.00927369/step, 11.2431 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45635500 1880.3749 10382.8524 6885.9076 86.8296 -81364.5259 553.2729 0.0000 0.0000 24423.5038 -37151.7846 310.3771 -61575.2884 -36973.9753 310.1321 -33.3211 -8.4339 348916.3365 18.1682 18.4873 PRESSURE: 45636000 357.089 -76.4593 279.135 -76.4593 -195.801 -68.869 279.135 -68.869 533.788 GPRESSURE: 45636000 259.067 -311.418 264.011 -112.041 -36.5848 -366.899 118.966 -49.1481 569.98 PRESSAVG: 45636000 -37.1011 56.7691 -67.031 56.7691 5.79329 8.20159 -67.031 8.20159 -1.12252 GPRESSAVG: 45636000 -37.1184 58.423 -68.0375 55.1898 5.55519 6.99897 -66.2534 8.18619 0.282361 TIMING: 45636000 CPU: 64451.3, 0.0092515/step Wall: 64451.3, 0.00925151/step, 11.2149 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45636000 1904.3150 10464.1409 6903.8489 87.7682 -81754.8478 865.2472 0.0000 0.0000 24341.7564 -37187.7711 309.3382 -61529.5275 -37015.9946 310.0326 231.6920 264.1541 349333.0132 -10.8101 -10.4269 LDB: ============= START OF LOAD BALANCING ============== 64454.7 LDB: ============== END OF LOAD BALANCING =============== 64454.7 LDB: =============== DONE WITH MIGRATION ================ 64454.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64455.1 LDB: Largest compute 454 load 0.043799 is 13.3% of average load 0.328808 LDB: Average compute 0.011239 is 3.4% of average load 0.328808 LDB: TIME 64455.1 LOAD: AVG 0.328808 MAX 0.35029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64455.1 LOAD: AVG 0.328808 MAX 0.35029 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64455.1 LOAD: AVG 0.328808 MAX 0.34625 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64455.1 LDB: =============== DONE WITH MIGRATION ================ 64455.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45636500 153.904 -127.258 -433.201 -127.258 -131.011 -259.572 -433.201 -259.572 -383.767 GPRESSURE: 45636500 150.534 -51.5159 -428.322 -245.801 -105.837 -265.934 -360.408 -314.051 -356.414 PRESSAVG: 45636500 -40.4016 30.2475 -51.5138 30.2475 22.3853 -59.6689 -51.5138 -59.6689 -12.8474 GPRESSAVG: 45636500 -39.6916 28.6425 -52.1216 30.6287 21.0992 -60.3445 -51.3122 -61.8372 -11.0058 TIMING: 45636500 CPU: 64456, 0.00928007/step Wall: 64456, 0.00928007/step, 11.2482 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45636500 1933.0962 10505.2195 6931.3114 94.9847 -81545.2139 670.3370 0.0000 0.0000 24335.8238 -37074.4413 309.2628 -61410.2650 -36895.7884 310.1017 -120.2914 -103.9058 350202.6560 -10.2879 -9.8660 PRESSURE: 45637000 41.3539 32.2202 107.856 32.2202 236.294 -114.38 107.856 -114.38 679.263 GPRESSURE: 45637000 157.734 161.271 263.508 61.3766 160.149 -165.091 -20.1546 -221.987 718.279 PRESSAVG: 45637000 -7.10031 47.9604 -43.4615 47.9604 48.8018 -16.0202 -43.4615 -16.0202 11.1694 GPRESSAVG: 45637000 -6.81941 48.9248 -42.6892 47.588 50.3372 -16.5877 -43.389 -13.6856 10.2172 TIMING: 45637000 CPU: 64460.6, 0.00927673/step Wall: 64460.6, 0.00927673/step, 11.2429 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45637000 1938.6804 10443.4603 6947.6530 97.8111 -81261.5847 679.6651 0.0000 0.0000 24486.1435 -36668.1712 311.1731 -61154.3148 -36489.8045 310.9118 318.9705 345.3876 350276.6392 17.6236 17.9116 PRESSURE: 45637500 127.757 -28.0971 -21.3342 -28.0971 -392.08 45.8698 -21.3342 45.8698 130.752 GPRESSURE: 45637500 213.039 -108.614 -36.8543 200.855 -392.322 -55.0079 221.138 179.561 125.304 PRESSAVG: 45637500 -5.79562 66.7589 -47.1604 66.7589 -60.2946 -21.8373 -47.1604 -21.8373 -11.302 GPRESSAVG: 45637500 -5.50851 64.5796 -48.106 67.6087 -59.5386 -21.3771 -47.9448 -21.9918 -10.6331 TIMING: 45637500 CPU: 64465.2, 0.00926458/step Wall: 64465.2, 0.00926458/step, 11.2269 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45637500 1937.1947 10501.3132 6866.1534 79.0401 -81371.4730 558.7630 0.0000 0.0000 24413.9020 -37015.1066 310.2550 -61429.0086 -36832.7459 311.1850 -44.5239 -17.9928 350429.0010 -25.7974 -25.2267 LDB: ============= START OF LOAD BALANCING ============== 64469.6 LDB: ============== END OF LOAD BALANCING =============== 64469.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64469.6 LDB: ============= START OF LOAD BALANCING ============== 64469.9 LDB: Largest compute 216 load 0.044242 is 13.5% of average load 0.328058 LDB: Average compute 0.011201 is 3.4% of average load 0.328058 LDB: TIME 64469.9 LOAD: AVG 0.328058 MAX 0.354028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64469.9 LOAD: AVG 0.328058 MAX 0.354028 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64469.9 LOAD: AVG 0.328058 MAX 0.345737 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64469.9 LDB: =============== DONE WITH MIGRATION ================ 64469.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45638000 -438.99 21.3693 -29.7858 21.3693 -326.9 309.084 -29.7858 309.084 -39.6429 GPRESSURE: 45638000 -318.288 -181.213 -89.5413 -41.9794 -279.264 375.508 -95.4513 328.484 -185.817 PRESSAVG: 45638000 22.2104 72.8941 -48.8933 72.8941 -26.887 40.4015 -48.8933 40.4015 4.26181 GPRESSAVG: 45638000 22.5151 73.7996 -48.3199 69.978 -27.5741 39.3822 -50.1445 39.6798 4.84491 TIMING: 45638000 CPU: 64469.9, 0.00927927/step Wall: 64469.9, 0.00927927/step, 11.2434 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45638000 1953.0521 10510.6736 6928.7720 88.2044 -81718.3271 792.5851 0.0000 0.0000 24332.4826 -37112.5573 309.2204 -61445.0399 -36933.9883 310.4619 -268.5110 -261.1234 350249.9264 -0.1382 -0.0714 PRESSURE: 45638500 -324.919 -224.257 -30.7176 -224.257 498.894 195.432 -30.7176 195.432 -583.999 GPRESSURE: 45638500 -311.018 -237.855 -134.54 -205.038 458.072 262.717 -27.2249 81.1053 -555.454 PRESSAVG: 45638500 -68.1937 21.5795 -76.8491 21.5795 98.9376 18.5261 -76.8491 18.5261 23.7566 GPRESSAVG: 45638500 -67.295 22.0159 -76.8843 20.2978 98.4771 18.3831 -76.061 16.7088 21.9783 TIMING: 45638500 CPU: 64474.5, 0.0092353/step Wall: 64474.5, 0.0092353/step, 11.1888 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45638500 1921.0454 10552.1506 6900.4627 98.1548 -81565.6760 502.7240 0.0000 0.0000 24370.2242 -37220.9144 309.7000 -61591.1386 -37043.2192 309.9886 -136.6747 -136.1335 348803.2146 18.1669 17.7201 PRESSURE: 45639000 -48.6975 -73.853 40.9389 -73.853 102.167 267.35 40.9389 267.35 -30.1001 GPRESSURE: 45639000 -22.4459 -96.341 132.919 -60.882 164.065 134.455 -176.067 173.99 -14.6124 PRESSAVG: 45639000 -34.7599 40.3015 -6.81767 40.3015 22.6351 -23.9262 -6.81767 -23.9262 -0.290442 GPRESSAVG: 45639000 -34.3003 40.8331 -8.55157 41.0317 22.2722 -24.5723 -6.35131 -23.57 -0.155016 TIMING: 45639000 CPU: 64479.1, 0.0092438/step Wall: 64479.1, 0.0092438/step, 11.1978 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45639000 1898.0511 10439.0202 6913.3616 95.4693 -81707.7077 768.0907 0.0000 0.0000 24476.7910 -37116.9237 311.0542 -61593.7147 -36938.1984 309.9526 7.7900 42.3356 350496.4157 -4.1384 -4.0611 LDB: ============= START OF LOAD BALANCING ============== 64484.4 LDB: ============== END OF LOAD BALANCING =============== 64484.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64484.4 LDB: ============= START OF LOAD BALANCING ============== 64484.7 LDB: Largest compute 666 load 0.044773 is 13.6% of average load 0.329212 LDB: Average compute 0.011232 is 3.4% of average load 0.329212 LDB: TIME 64484.7 LOAD: AVG 0.329212 MAX 0.349486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64484.7 LOAD: AVG 0.329212 MAX 0.349486 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64484.7 LOAD: AVG 0.329212 MAX 0.346873 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64484.7 LDB: =============== DONE WITH MIGRATION ================ 64484.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45639500 508.555 -210.496 85.0909 -210.496 295.928 -263.23 85.0909 -263.23 132.114 GPRESSURE: 45639500 632.694 -129.078 53.0725 -274.002 269.443 -162.779 -81.7154 -218.169 125.862 PRESSAVG: 45639500 -4.48276 3.67322 -42.6566 3.67322 36.2998 19.0948 -42.6566 19.0948 8.10633 GPRESSAVG: 45639500 -3.97389 5.67795 -43.3184 4.06197 35.09 20.8743 -42.45 17.8268 7.73228 TIMING: 45639500 CPU: 64483.7, 0.00924135/step Wall: 64483.7, 0.00924135/step, 11.1936 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45639500 1895.8937 10323.6793 6883.8366 85.4193 -81226.2082 600.2874 0.0000 0.0000 24368.5621 -37068.5297 309.6789 -61437.0919 -36891.5502 310.0479 312.1990 342.6665 349704.0957 13.3078 12.9495 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: 45640000 -554.68 2.21937 -220.096 2.21937 -376.889 -68.6546 -220.096 -68.6546 -180.658 GPRESSURE: 45640000 -377.795 -59.2659 -175.149 -79.1432 -539.254 103.811 -71.7304 -73.9127 -185.692 PRESSAVG: 45640000 14.6561 -3.25521 -28.8075 -3.25521 -29.6948 44.1518 -28.8075 44.1518 -2.79542 GPRESSAVG: 45640000 15.9795 -4.12469 -27.6682 -4.25886 -30.4679 44.384 -28.5297 43.6225 -1.90201 TIMING: 45640000 CPU: 64488.4, 0.00921432/step Wall: 64488.4, 0.00921432/step, 11.1596 hours remaining, 3914.324219 MB of memory 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 1916.3958 10480.5533 6887.3229 102.4673 -81554.0833 656.9530 0.0000 0.0000 24350.4423 -37159.9488 309.4486 -61510.3910 -36988.1824 310.4189 -370.7424 -367.5806 351973.4843 -5.9447 -5.4634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45640000 PRESSURE: 45640500 598.195 75.5217 -526.055 75.5217 331.332 -348.07 -526.055 -348.07 365.568 GPRESSURE: 45640500 549.849 -126.13 -496.503 116.969 316.494 -345.308 -266.931 -168.204 516.275 PRESSAVG: 45640500 -32.2514 24.4356 -56.7374 24.4356 24.4779 24.1885 -56.7374 24.1885 2.68759 GPRESSAVG: 45640500 -32.8945 24.937 -59.3793 25.5814 27.5627 24.4056 -55.6019 22.6558 2.22273 TIMING: 45640500 CPU: 64493, 0.00927525/step Wall: 64493, 0.00927525/step, 11.2321 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45640500 1933.2244 10438.2507 6894.4321 91.7792 -81757.2471 792.6311 0.0000 0.0000 24392.8107 -37214.1189 309.9870 -61606.9296 -37036.8468 309.9116 431.6982 460.8728 350211.7549 -1.6953 -1.0363 LDB: ============= START OF LOAD BALANCING ============== 64499.2 LDB: ============== END OF LOAD BALANCING =============== 64499.2 LDB: =============== DONE WITH MIGRATION ================ 64499.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64499.5 LDB: Largest compute 666 load 0.042665 is 13.0% of average load 0.328193 LDB: Average compute 0.011254 is 3.4% of average load 0.328193 LDB: TIME 64499.5 LOAD: AVG 0.328193 MAX 0.350816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64499.5 LOAD: AVG 0.328193 MAX 0.350816 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64499.5 LOAD: AVG 0.328193 MAX 0.345814 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64499.5 LDB: =============== DONE WITH MIGRATION ================ 64499.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45641000 -177.91 258.08 -208.545 258.08 395.997 -4.19976 -208.545 -4.19976 -140.202 GPRESSURE: 45641000 -147.951 300.411 -140.719 157.306 329.057 77.3875 -155.889 45.6338 -69.8631 PRESSAVG: 45641000 -33.287 9.5385 -81.6218 9.5385 2.48771 -33.0884 -81.6218 -33.0884 44.8722 GPRESSAVG: 45641000 -33.2631 9.10258 -82.4205 9.4969 2.11387 -31.3021 -81.9623 -30.6981 44.1371 TIMING: 45641000 CPU: 64497.6, 0.00928393/step Wall: 64497.6, 0.00928393/step, 11.2413 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45641000 1936.3598 10529.8480 6836.7745 91.8976 -81413.7256 416.7439 0.0000 0.0000 24399.5580 -37202.5438 310.0728 -61602.1018 -37029.6063 309.3155 25.9617 37.0811 349126.9378 4.6910 4.3293 PRESSURE: 45641500 39.5298 8.97529 -89.5078 8.97529 157.975 147.644 -89.5078 147.644 -111.98 GPRESSURE: 45641500 152.366 -9.51197 -52.5632 -6.33027 49.2774 178.608 69.03 184.83 -22.3826 PRESSAVG: 45641500 -66.7398 18.5362 -54.9762 18.5362 35.0158 15.0658 -54.9762 15.0658 -24.1306 GPRESSAVG: 45641500 -65.4754 17.8283 -53.5586 16.9578 34.2826 13.784 -56.4238 14.5938 -23.5192 TIMING: 45641500 CPU: 64502.3, 0.00939311/step Wall: 64502.3, 0.00939311/step, 11.3722 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45641500 1927.8747 10419.0990 6879.5946 97.0382 -81646.2275 714.1520 0.0000 0.0000 24261.1754 -37347.2935 308.3142 -61608.4689 -37171.5189 309.3255 28.5084 59.7537 350310.2172 -18.6182 -18.2373 PRESSURE: 45642000 -169.119 -324.839 62.4051 -324.839 14.6775 -164.437 62.4051 -164.437 175.485 GPRESSURE: 45642000 -112.704 -192.345 198.989 -222.183 137.284 -47.9387 39.9915 -127.861 22.8769 PRESSAVG: 45642000 -11.283 1.26764 -50.0699 1.26764 9.37177 -8.46133 -50.0699 -8.46133 16.665 GPRESSAVG: 45642000 -11.9934 3.15135 -52.0663 2.5408 10.4412 -8.1325 -50.2808 -9.58123 15.6854 TIMING: 45642000 CPU: 64507, 0.00929049/step Wall: 64507, 0.00929049/step, 11.2467 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45642000 1919.0643 10447.7311 6851.1637 89.2387 -81436.4443 657.4445 0.0000 0.0000 24270.9389 -37200.8631 308.4382 -61471.8019 -37021.5427 308.6575 7.0145 15.8192 351451.1450 4.9179 4.7111 PRESSURE: 45642500 231.24 135.46 -166.083 135.46 223.086 20.7165 -166.083 20.7165 119.356 GPRESSURE: 45642500 200.189 138.493 -199.448 128.644 201.887 65.8756 -262.519 -27.5581 228.326 PRESSAVG: 45642500 21.8416 -25.7344 -69.3725 -25.7344 -71.4743 -21.2604 -69.3725 -21.2604 -9.69174 GPRESSAVG: 45642500 20.7753 -24.2229 -69.8334 -26.0091 -68.736 -22.9848 -68.1398 -20.2959 -11.1503 TIMING: 45642500 CPU: 64511.6, 0.00927498/step Wall: 64511.6, 0.00927498/step, 11.2266 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45642500 1921.4398 10460.2420 6867.4838 90.8211 -81654.3567 851.7980 0.0000 0.0000 24431.9609 -37030.6113 310.4845 -61462.5721 -36859.7065 310.2827 191.2274 210.1339 349110.6924 -19.7748 -19.7037 LDB: ============= START OF LOAD BALANCING ============== 64514.1 LDB: ============== END OF LOAD BALANCING =============== 64514.1 LDB: =============== DONE WITH MIGRATION ================ 64514.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64514.4 LDB: Largest compute 3083 load 0.047481 is 14.4% of average load 0.329587 LDB: Average compute 0.011230 is 3.4% of average load 0.329587 LDB: TIME 64514.4 LOAD: AVG 0.329587 MAX 0.354975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64514.4 LOAD: AVG 0.329587 MAX 0.354975 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64514.5 LOAD: AVG 0.329587 MAX 0.347037 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64514.5 LDB: =============== DONE WITH MIGRATION ================ 64514.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45643000 -293.992 447.98 -108.119 447.98 125.252 -132.96 -108.119 -132.96 879.828 GPRESSURE: 45643000 -276.764 398.174 -106.046 409.019 81.9571 -6.54501 -147.992 -20.7186 962.605 PRESSAVG: 45643000 -57.0847 60.0226 -60.6702 60.0226 61.5048 5.70342 -60.6702 5.70342 14.4336 GPRESSAVG: 45643000 -59.4308 59.9564 -59.5826 59.1381 60.9507 8.63051 -62.3567 5.62932 15.0845 TIMING: 45643000 CPU: 64516.2, 0.00925589/step Wall: 64516.2, 0.00925589/step, 11.2022 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45643000 1887.6851 10529.4303 6860.3468 99.9950 -80942.8868 485.6697 0.0000 0.0000 24277.1986 -36802.5612 308.5178 -61079.7598 -36628.5411 310.6830 237.0292 255.9324 351133.3765 6.2846 5.5348 PRESSURE: 45643500 36.5219 -76.3707 167.455 -76.3707 658.755 -169.269 167.455 -169.269 44.6412 GPRESSURE: 45643500 120.432 -24.7202 136.934 -13.7123 587.488 -198.93 39.6619 -175.64 98.3438 PRESSAVG: 45643500 -15.0729 56.7988 -42.4168 56.7988 19.3428 12.6817 -42.4168 12.6817 15.192 GPRESSAVG: 45643500 -16.4741 56.6959 -40.5879 56.1157 18.8094 10.8408 -42.8437 12.2356 13.4471 TIMING: 45643500 CPU: 64520.9, 0.00927284/step Wall: 64520.9, 0.00927284/step, 11.2214 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45643500 1954.8674 10483.0109 6879.6154 91.1953 -81437.3523 694.4779 0.0000 0.0000 24384.7345 -36949.4508 309.8844 -61334.1853 -36771.3967 310.7099 246.6394 268.7548 349204.0973 6.4873 5.2608 PRESSURE: 45644000 166.82 555.26 34.0138 555.26 -56.9246 -16.7976 34.0138 -16.7976 -199.098 GPRESSURE: 45644000 25.1968 575.972 0.931817 445.369 -13.9291 116.678 4.49904 -132.548 -114.741 PRESSAVG: 45644000 -25.7902 23.5804 17.9786 23.5804 14.3293 18.704 17.9786 18.704 -11.2093 GPRESSAVG: 45644000 -24.8801 22.8426 19.6848 22.8303 13.5969 20.4048 18.4946 17.4325 -11.5859 TIMING: 45644000 CPU: 64525.5, 0.0092709/step Wall: 64525.5, 0.0092709/step, 11.2178 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45644000 1899.8700 10543.8003 6870.0102 86.1578 -81343.6919 530.5020 0.0000 0.0000 24502.7139 -36910.6378 311.3837 -61413.3517 -36731.1358 311.1396 -29.7344 -34.4910 350726.9062 -7.5567 -7.6230 LDB: ============= START OF LOAD BALANCING ============== 64528.9 LDB: ============== END OF LOAD BALANCING =============== 64528.9 LDB: =============== DONE WITH MIGRATION ================ 64528.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64529.3 LDB: Largest compute 666 load 0.043362 is 13.2% of average load 0.327497 LDB: Average compute 0.011218 is 3.4% of average load 0.327497 LDB: TIME 64529.3 LOAD: AVG 0.327497 MAX 0.360516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64529.3 LOAD: AVG 0.327497 MAX 0.360516 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64529.3 LOAD: AVG 0.327497 MAX 0.344957 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64529.3 LDB: =============== DONE WITH MIGRATION ================ 64529.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45644500 258.073 48.8184 -52.1841 48.8184 33.5861 254.033 -52.1841 254.033 454.79 GPRESSURE: 45644500 472.927 -95.9635 -127.541 123.917 6.6266 135.984 142.502 106.75 327.813 PRESSAVG: 45644500 -73.9641 45.4086 -26.6912 45.4086 82.5195 -61.5992 -26.6912 -61.5992 -5.36965 GPRESSAVG: 45644500 -72.5736 45.4024 -25.6035 44.1379 83.3224 -62.7597 -27.8503 -61.651 -6.22751 TIMING: 45644500 CPU: 64530.2, 0.00930007/step Wall: 64530.2, 0.00930007/step, 11.2518 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45644500 1921.4819 10499.3675 6860.7395 88.2460 -81382.4070 578.3984 0.0000 0.0000 24434.3316 -36999.8421 310.5147 -61434.1737 -36812.7216 311.0441 248.8162 269.1224 349427.5009 1.0619 1.5071 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 -45.0539 -15.0733 -204.61 -15.0733 459.242 55.6623 -204.61 55.6623 -404.606 GPRESSURE: 45645000 64.6999 86.1243 -186.861 -192.763 400.168 4.51807 -127.184 78.1052 -395.433 PRESSAVG: 45645000 -25.4892 37.4389 10.1782 37.4389 91.3027 -46.5999 10.1782 -46.5999 -22.114 GPRESSAVG: 45645000 -25.0928 37.2233 10.172 38.4573 89.8924 -45.7405 9.23554 -45.7803 -20.7781 TIMING: 45645000 CPU: 64534.8, 0.00930966/step Wall: 64534.8, 0.00930966/step, 11.2621 hours remaining, 3914.324219 MB of memory 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 1887.5076 10389.6330 6864.7208 98.7123 -81420.7489 509.5070 0.0000 0.0000 24424.1122 -37246.5560 310.3848 -61670.6682 -37067.4159 310.2386 3.1939 23.1452 349862.0766 14.5665 14.6739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45645000 PRESSURE: 45645500 361.984 -69.4518 318.842 -69.4518 809.453 118.425 318.842 118.425 11.386 GPRESSURE: 45645500 377.821 -9.5944 282.43 -60.8784 858.359 245.209 118.08 107.887 1.72016 PRESSAVG: 45645500 -99.3848 -6.84925 -33.7083 -6.84925 82.8134 -16.1916 -33.7083 -16.1916 -8.89581 GPRESSAVG: 45645500 -100.221 -6.72094 -36.3054 -6.62545 84.1445 -16.0176 -32.6506 -15.2657 -9.08546 TIMING: 45645500 CPU: 64539.5, 0.00930546/step Wall: 64539.5, 0.00930546/step, 11.2557 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45645500 1960.6688 10313.4411 6916.5470 82.0385 -81597.9711 808.2688 0.0000 0.0000 24604.5067 -36912.5001 312.6773 -61517.0068 -36732.9377 310.8732 394.2742 412.6333 349450.7391 -8.4890 -8.3874 LDB: ============= START OF LOAD BALANCING ============== 64543.8 LDB: ============== END OF LOAD BALANCING =============== 64543.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64543.8 LDB: ============= START OF LOAD BALANCING ============== 64544.2 LDB: Largest compute 1184 load 0.042147 is 12.8% of average load 0.328434 LDB: Average compute 0.011238 is 3.4% of average load 0.328434 LDB: TIME 64544.2 LOAD: AVG 0.328434 MAX 0.354451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64544.2 LOAD: AVG 0.328434 MAX 0.354451 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64544.2 LOAD: AVG 0.328434 MAX 0.346158 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64544.2 LDB: =============== DONE WITH MIGRATION ================ 64544.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45646000 -549.311 337.64 -83.2914 337.64 -77.3406 -99.4909 -83.2914 -99.4909 452.73 GPRESSURE: 45646000 -463.818 98.078 -214.788 402.191 -108.342 -146.054 -69.2502 -273.984 409.662 PRESSAVG: 45646000 -70.2715 24.008 -3.14876 24.008 67.8622 1.40731 -3.14876 1.40731 -4.75365 GPRESSAVG: 45646000 -69.3067 26.3345 -4.16841 25.3975 65.1782 0.120244 -2.66522 1.69097 -6.31231 TIMING: 45646000 CPU: 64544.1, 0.00933867/step Wall: 64544.1, 0.00933867/step, 11.2946 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45646000 1895.6369 10475.4404 6857.2460 101.7984 -81207.9829 400.7891 0.0000 0.0000 24511.8058 -36965.2663 311.4992 -61477.0721 -36780.3761 311.3381 -57.9738 -54.1660 348315.9157 -2.3876 -3.4803 PRESSURE: 45646500 -103.287 -193.383 -150.85 -193.383 -83.7904 11.4862 -150.85 11.4862 192.799 GPRESSURE: 45646500 -109.055 -37.5639 -68.6717 -56.8578 -64.6296 74.1717 -56.7313 -27.7303 252.432 PRESSAVG: 45646500 -15.6857 20.7049 -78.4026 20.7049 11.0837 41.1946 -78.4026 41.1946 -24.328 GPRESSAVG: 45646500 -16.6584 19.3883 -77.736 20.0115 9.39198 42.287 -76.2848 39.9797 -25.1268 TIMING: 45646500 CPU: 64548.8, 0.00930385/step Wall: 64548.8, 0.00930385/step, 11.2512 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45646500 1873.5111 10384.6079 6822.3023 88.7870 -81272.1025 453.6111 0.0000 0.0000 24365.3150 -37283.9681 309.6376 -61649.2831 -37105.9138 310.4188 1.9073 26.2493 348720.5228 -9.6433 -10.7977 PRESSURE: 45647000 97.0825 -46.7762 -42.3017 -46.7762 -274.129 -145.701 -42.3017 -145.701 -120.433 GPRESSURE: 45647000 174.107 0.0390725 -64.7148 -33.5764 -232.297 -166.019 -211.55 -176.826 -166.293 PRESSAVG: 45647000 -115.101 66.4668 -40.437 66.4668 92.1028 41.5746 -40.437 41.5746 5.41564 GPRESSAVG: 45647000 -116.422 65.4761 -39.0922 66.0778 93.3567 40.2733 -41.6775 39.8828 4.72741 TIMING: 45647000 CPU: 64553.4, 0.00921614/step Wall: 64553.4, 0.00921614/step, 11.1438 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45647000 1878.9772 10363.3061 6854.4090 95.6382 -81286.7537 506.7053 0.0000 0.0000 24328.4698 -37259.2480 309.1694 -61587.7178 -37077.3103 309.0262 -99.1599 -74.8277 350729.6529 -5.8610 -6.1127 LDB: ============= START OF LOAD BALANCING ============== 64558.6 LDB: ============== END OF LOAD BALANCING =============== 64558.6 LDB: =============== DONE WITH MIGRATION ================ 64558.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64559 LDB: Largest compute 3084 load 0.043663 is 13.4% of average load 0.327048 LDB: Average compute 0.011194 is 3.4% of average load 0.327048 LDB: TIME 64559 LOAD: AVG 0.327048 MAX 0.358932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64559 LOAD: AVG 0.327048 MAX 0.358932 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64559 LOAD: AVG 0.327048 MAX 0.344336 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64559 LDB: =============== DONE WITH MIGRATION ================ 64559 Info: useSync: 1 useProxySync: 0 PRESSURE: 45647500 -164.519 452.167 399.451 452.167 116.218 -234.15 399.451 -234.15 88.7116 GPRESSURE: 45647500 11.9322 320.028 261.617 504.495 46.4888 -179.6 62.9936 -308.815 62.9307 PRESSAVG: 45647500 -61.2539 30.3743 -25.4135 30.3743 27.3166 1.07096 -25.4135 1.07096 -32.9722 GPRESSAVG: 45647500 -59.6653 30.2889 -25.2292 29.8095 27.0395 1.85856 -26.3242 1.1162 -33.2658 TIMING: 45647500 CPU: 64558, 0.00928492/step Wall: 64558, 0.00928492/step, 11.2257 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45647500 1916.2925 10560.2910 6851.2541 90.3614 -81617.4464 652.2126 0.0000 0.0000 24314.5156 -37232.5192 308.9920 -61547.0348 -37051.7151 308.1779 13.4704 40.4505 350629.1920 -22.3032 -21.9639 PRESSURE: 45648000 -240.495 -158.146 68.2265 -158.146 -13.9963 -48.9377 68.2265 -48.9377 234.401 GPRESSURE: 45648000 -300.951 -261.921 103.533 -237.233 -27.4956 119.562 140.008 3.05014 329.347 PRESSAVG: 45648000 -53.6808 5.42361 -28.8904 5.42361 -59.3887 0.644385 -28.8904 0.644385 9.21488 GPRESSAVG: 45648000 -53.9974 6.01816 -30.2481 5.1116 -61.1462 0.0916074 -29.8897 -4.67848 10.6115 TIMING: 45648000 CPU: 64562.7, 0.00927322/step Wall: 64562.7, 0.00927322/step, 11.2103 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45648000 1865.3445 10491.6540 6877.0126 94.7220 -81191.6619 544.2305 0.0000 0.0000 24429.8026 -36888.8957 310.4571 -61318.6983 -36700.7216 310.7148 -6.6969 0.3000 350830.2249 -34.6182 -34.8440 PRESSURE: 45648500 189.891 -301.402 295.387 -301.402 -430.197 -27.1393 295.387 -27.1393 -81.8383 GPRESSURE: 45648500 81.4322 -178.498 279.843 -113.865 -259.893 -122.675 325.588 -100.378 -45.516 PRESSAVG: 45648500 -7.64466 -25.5072 -31.5313 -25.5072 20.8889 47.5525 -31.5313 47.5525 27.6986 GPRESSAVG: 45648500 -6.99457 -25.977 -30.3161 -22.9292 20.781 46.3248 -34.368 48.6233 26.7695 TIMING: 45648500 CPU: 64567.3, 0.0093023/step Wall: 64567.3, 0.0093023/step, 11.2442 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45648500 1931.7653 10503.7547 6860.0434 80.2188 -81168.6259 443.9703 0.0000 0.0000 24485.1138 -36863.7596 311.1600 -61348.8735 -36674.4725 311.9323 -107.3815 -74.6589 350022.4548 13.6476 13.5186 LDB: ============= START OF LOAD BALANCING ============== 64573.5 LDB: ============== END OF LOAD BALANCING =============== 64573.5 LDB: =============== DONE WITH MIGRATION ================ 64573.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64573.9 LDB: Largest compute 216 load 0.043583 is 13.3% of average load 0.328823 LDB: Average compute 0.011225 is 3.4% of average load 0.328823 LDB: TIME 64573.9 LOAD: AVG 0.328823 MAX 0.360246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64573.9 LOAD: AVG 0.328823 MAX 0.360246 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64573.9 LOAD: AVG 0.328823 MAX 0.346709 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64573.9 LDB: =============== DONE WITH MIGRATION ================ 64573.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45649000 -663.312 -350.437 25.2568 -350.437 -173.834 69.4957 25.2568 69.4957 -68.983 GPRESSURE: 45649000 -472.153 -293.317 -70.1425 -199.271 -270.995 37.976 39.9641 28.241 -26.7104 PRESSAVG: 45649000 -17.9075 -13.1156 20.509 -13.1156 -1.40286 -24.8715 20.509 -24.8715 6.29732 GPRESSAVG: 45649000 -18.838 -12.1702 20.9213 -12.5497 -1.13852 -24.59 21.4884 -24.6264 5.98779 TIMING: 45649000 CPU: 64572, 0.00929627/step Wall: 64572, 0.00929627/step, 11.2356 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45649000 1967.0142 10488.4512 6871.5933 96.8447 -81149.3759 276.0206 0.0000 0.0000 24401.5466 -37047.9053 310.0980 -61449.4518 -36876.4077 310.1580 -302.0429 -256.6197 350641.9228 -4.3377 -4.6629 PRESSURE: 45649500 562.019 -481.955 -470.04 -481.955 567.596 -234.07 -470.04 -234.07 833.387 GPRESSURE: 45649500 659.654 -319.321 -382.14 -455.483 601.226 -201.542 -398.887 -27.5475 659.055 PRESSAVG: 45649500 -42.2171 -26.2123 -5.22191 -26.2123 25.4302 -46.8284 -5.22191 -46.8284 14.1139 GPRESSAVG: 45649500 -42.4261 -26.6729 -6.38717 -26.5643 26.3577 -47.7053 -5.23495 -45.1308 12.8228 TIMING: 45649500 CPU: 64576.6, 0.00926032/step Wall: 64576.6, 0.00926032/step, 11.1908 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45649500 1901.0658 10429.8271 6883.3571 105.8147 -81289.9815 561.5183 0.0000 0.0000 24130.7638 -37277.6347 306.6569 -61408.3985 -37101.5961 309.9112 654.3339 639.9783 349378.1629 -0.8910 -1.0819 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 310.701 -294.65 695.432 -294.65 16.4482 -330.791 695.432 -330.791 -444.275 GPRESSURE: 45650000 380.706 -283.206 636.183 -344.138 16.0177 -346.187 492.822 -497.553 -427.475 PRESSAVG: 45650000 -13.577 32.1856 -14.4764 32.1856 27.1432 -36.2911 -14.4764 -36.2911 5.15452 GPRESSAVG: 45650000 -13.5594 33.0329 -15.7217 33.0556 27.3833 -34.988 -14.4678 -39.0576 8.52869 TIMING: 45650000 CPU: 64581.3, 0.00931657/step Wall: 64581.3, 0.00931657/step, 11.2575 hours remaining, 3914.324219 MB of memory 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 1909.2973 10466.3031 6884.3421 86.0535 -81314.6618 469.0801 0.0000 0.0000 24346.2417 -37153.3440 309.3952 -61499.5857 -36974.5409 309.5275 -39.0421 -10.2504 350911.8297 6.2402 7.4509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45650000 PRESSURE: 45650500 -109.133 316.263 174.469 316.263 306.503 140.726 174.469 140.726 -249.463 GPRESSURE: 45650500 -98.1595 336.095 212.197 153.696 319.024 17.1795 217.21 159.508 -161.916 PRESSAVG: 45650500 -34.8461 26.7737 14.6185 26.7737 4.57352 -14.767 14.6185 -14.767 15.8505 GPRESSAVG: 45650500 -35.5299 26.4123 13.8509 26.3187 5.53735 -15.0034 16.4443 -13.579 13.899 TIMING: 45650500 CPU: 64585.9, 0.00935243/step Wall: 64585.9, 0.00935243/step, 11.2996 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45650500 1895.2941 10357.5039 6881.5930 100.3407 -81533.1876 641.3625 0.0000 0.0000 24191.7369 -37465.3566 307.4317 -61657.0935 -37294.1651 308.9488 -17.3643 19.6493 349188.7105 -4.8074 -5.3645 LDB: ============= START OF LOAD BALANCING ============== 64588.4 LDB: ============== END OF LOAD BALANCING =============== 64588.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64588.4 LDB: ============= START OF LOAD BALANCING ============== 64588.8 LDB: Largest compute 454 load 0.043276 is 13.1% of average load 0.329510 LDB: Average compute 0.011237 is 3.4% of average load 0.329510 LDB: TIME 64588.8 LOAD: AVG 0.32951 MAX 0.356502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64588.8 LOAD: AVG 0.32951 MAX 0.356502 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64588.8 LOAD: AVG 0.32951 MAX 0.347251 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64588.8 LDB: =============== DONE WITH MIGRATION ================ 64588.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45651000 -306.917 72.2529 -155.615 72.2529 -28.6962 93.6871 -155.615 93.6871 -56.1754 GPRESSURE: 45651000 -201.021 51.191 5.96825 -40.5653 38.5879 86.7038 -146.348 260.486 -145.588 PRESSAVG: 45651000 -62.3131 55.7427 29.4731 55.7427 52.9545 -31.2444 29.4731 -31.2444 40.0141 GPRESSAVG: 45651000 -63.4443 55.2938 28.1963 55.6142 52.6162 -31.0516 28.4731 -33.2578 40.3267 TIMING: 45651000 CPU: 64590.6, 0.00930443/step Wall: 64590.6, 0.00930443/step, 11.2403 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45651000 1897.0207 10302.5304 6840.8184 81.3129 -81202.4539 398.5940 0.0000 0.0000 24398.8185 -37283.3588 310.0634 -61682.1774 -37103.3016 307.9566 -130.5964 -102.6737 350174.6834 10.2185 9.8329 PRESSURE: 45651500 121.327 -74.3085 -323.562 -74.3085 480.873 94.6783 -323.562 94.6783 268.401 GPRESSURE: 45651500 168.944 2.89155 -240.009 23.8973 450.893 77.6021 -293.34 87.5952 354.603 PRESSAVG: 45651500 20.8332 0.129282 29.0438 0.129282 -36.4621 -1.19416 29.0438 -1.19416 -3.79938 GPRESSAVG: 45651500 22.2528 0.864494 29.2696 0.311812 -36.8216 -0.0787114 30.1531 -1.64405 -4.33951 TIMING: 45651500 CPU: 64595.2, 0.00923715/step Wall: 64595.2, 0.00923715/step, 11.1577 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45651500 1844.3205 10399.7657 6875.8733 80.3877 -81419.4749 574.2585 0.0000 0.0000 24422.1251 -37222.7441 310.3595 -61644.8692 -37032.1053 308.9229 290.2003 324.8132 351219.3641 -6.4761 -6.3027 PRESSURE: 45652000 -96.3099 292.139 -34.9016 292.139 208.665 -359.633 -34.9016 -359.633 60.8887 GPRESSURE: 45652000 18.6652 136.907 -21.9826 451.146 255.857 -286.089 -68.444 -165.973 -78.516 PRESSAVG: 45652000 -44.8417 31.0734 21.0246 31.0734 0.102808 31.2799 21.0246 31.2799 -5.25353 GPRESSAVG: 45652000 -45.2013 32.4494 21.8076 29.7466 0.825281 32.3735 20.9003 31.8007 -6.33313 TIMING: 45652000 CPU: 64599.8, 0.00924458/step Wall: 64599.8, 0.00924458/step, 11.1654 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45652000 1862.1100 10447.9532 6937.3960 85.5226 -81542.1032 530.4910 0.0000 0.0000 24113.4547 -37565.1758 306.4369 -61678.6305 -37396.3005 308.1396 57.7480 65.3355 348513.2642 -16.6641 -16.9030 LDB: ============= START OF LOAD BALANCING ============== 64603.2 LDB: ============== END OF LOAD BALANCING =============== 64603.2 LDB: =============== DONE WITH MIGRATION ================ 64603.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64603.6 LDB: Largest compute 454 load 0.043984 is 13.3% of average load 0.329813 LDB: Average compute 0.011263 is 3.4% of average load 0.329813 LDB: TIME 64603.6 LOAD: AVG 0.329813 MAX 0.35703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64603.6 LOAD: AVG 0.329813 MAX 0.35703 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64603.6 LOAD: AVG 0.329813 MAX 0.34746 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64603.6 LDB: =============== DONE WITH MIGRATION ================ 64603.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45652500 -106.712 324.697 226.928 324.697 114.863 -341.709 226.928 -341.709 -280.492 GPRESSURE: 45652500 -96.133 333.998 232.202 228.493 257.162 -448.123 176.634 -305.589 -376.679 PRESSAVG: 45652500 9.60835 86.4678 -10.2789 86.4678 0.960136 68.4684 -10.2789 68.4684 -31.226 GPRESSAVG: 45652500 7.24826 86.2844 -10.0682 86.4142 0.70852 67.9495 -10.8255 68.3995 -30.363 TIMING: 45652500 CPU: 64604.5, 0.0093351/step Wall: 64604.5, 0.0093351/step, 11.2734 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45652500 1891.5148 10378.1043 6861.3615 95.8582 -81458.6242 559.4073 0.0000 0.0000 24149.2456 -37523.1324 306.8918 -61672.3780 -37347.4722 308.5345 -90.7805 -71.8832 350799.7746 -6.8858 -7.4687 PRESSURE: 45653000 -45.8693 29.3041 -346.185 29.3041 248.446 -80.7098 -346.185 -80.7098 -190.036 GPRESSURE: 45653000 -95.5012 56.1217 -300.8 -36.5002 246.785 -173.195 -312.788 -178.619 -55.5658 PRESSAVG: 45653000 0.668825 4.36709 4.25608 4.36709 -0.0379071 -86.7053 4.25608 -86.7053 -16.3419 GPRESSAVG: 45653000 -0.244729 1.85835 4.8796 4.1271 -2.8282 -87.1394 5.35891 -85.994 -15.4771 TIMING: 45653000 CPU: 64609.1, 0.00927756/step Wall: 64609.1, 0.00927756/step, 11.2026 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45653000 1920.0762 10332.4022 6908.1695 78.2142 -81740.7897 705.1139 0.0000 0.0000 24372.2527 -37424.5610 309.7258 -61796.8137 -37248.9666 308.2851 4.1804 31.9062 349402.8432 -5.2370 -6.1833 PRESSURE: 45653500 974.105 -29.7518 -543.929 -29.7518 473.353 -109.842 -543.929 -109.842 588.94 GPRESSURE: 45653500 1144.12 154.301 -347.113 -171.584 411.847 -128.135 -544.651 -41.8682 588.854 PRESSAVG: 45653500 -40.8769 14.3267 -61.4545 14.3267 100.366 -30.4007 -61.4545 -30.4007 -2.42151 GPRESSAVG: 45653500 -40.6119 13.983 -61.3871 14.8918 101.103 -30.1695 -62.0704 -28.7664 -1.30609 TIMING: 45653500 CPU: 64613.8, 0.00927106/step Wall: 64613.8, 0.00927106/step, 11.1935 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45653500 1855.6861 10381.0498 6930.8258 88.0509 -81462.3191 749.6406 0.0000 0.0000 24286.5938 -37170.4722 308.6372 -61457.0659 -36991.7775 309.0084 678.7992 714.9400 349704.9513 19.0224 19.7282 LDB: ============= START OF LOAD BALANCING ============== 64618.1 LDB: ============== END OF LOAD BALANCING =============== 64618.1 LDB: =============== DONE WITH MIGRATION ================ 64618.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64618.5 LDB: Largest compute 3084 load 0.041279 is 12.6% of average load 0.328634 LDB: Average compute 0.011214 is 3.4% of average load 0.328634 LDB: TIME 64618.5 LOAD: AVG 0.328634 MAX 0.36006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64618.5 LOAD: AVG 0.328634 MAX 0.36006 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64618.5 LOAD: AVG 0.328634 MAX 0.346336 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64618.5 LDB: =============== DONE WITH MIGRATION ================ 64618.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45654000 -175.002 265.077 -140.351 265.077 -16.3751 -200.451 -140.351 -200.451 -378.288 GPRESSURE: 45654000 -158.761 174.457 -58.8901 215.239 -69.0306 -196.263 -207.282 -219.441 -286.109 PRESSAVG: 45654000 -74.5729 -5.10779 -18.4241 -5.10779 73.1877 -14.7197 -18.4241 -14.7197 -14.5202 GPRESSAVG: 45654000 -74.2101 -7.02708 -20.1911 -3.62007 72.8727 -13.7992 -17.8722 -12.961 -15.9536 TIMING: 45654000 CPU: 64618.4, 0.00929853/step Wall: 64618.4, 0.00929853/step, 11.2254 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45654000 1941.5797 10520.1491 6904.5283 78.2015 -81587.2246 741.0013 0.0000 0.0000 24188.8503 -37212.9144 307.3951 -61401.7647 -37038.0215 309.4803 -189.8882 -171.3005 351183.9353 -5.3018 -5.7636 PRESSURE: 45654500 214.739 -153.273 -10.0575 -153.273 128.266 -117.061 -10.0575 -117.061 550.77 GPRESSURE: 45654500 218.975 -61.5544 -63.4788 -162.49 207.681 18.2309 1.73887 -124.388 534.027 PRESSAVG: 45654500 23.0996 -17.5241 36.3798 -17.5241 -65.3643 13.5822 36.3798 13.5822 -12.4571 GPRESSAVG: 45654500 24.9364 -16.0415 36.2741 -17.5572 -65.5838 13.6476 36.9717 15.7564 -11.8185 TIMING: 45654500 CPU: 64623.1, 0.00925469/step Wall: 64623.1, 0.00925469/step, 11.1712 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45654500 1963.1276 10477.2506 6860.8942 100.1696 -81567.5584 923.5662 0.0000 0.0000 24361.4809 -36881.0693 309.5889 -61242.5502 -36706.0556 310.9494 297.9249 320.2278 350917.3046 -18.2406 -17.4887 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 211.577 90.4864 -51.6827 90.4864 -482.616 -223.249 -51.6827 -223.249 -363.881 GPRESSURE: 45655000 177.71 161.816 -95.3919 -78.9383 -404.959 -80.0332 153.646 -327.898 -337.991 PRESSAVG: 45655000 -46.0374 53.839 11.8593 53.839 30.2381 -27.2757 11.8593 -27.2757 24.4007 GPRESSAVG: 45655000 -44.8746 52.4638 13.6066 52.8126 29.357 -26.5231 8.8014 -27.1228 24.5073 TIMING: 45655000 CPU: 64627.7, 0.00926641/step Wall: 64627.7, 0.00926641/step, 11.184 hours remaining, 3914.324219 MB of memory 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 1915.0336 10471.5955 6971.3952 86.9685 -81262.3557 441.2584 0.0000 0.0000 24512.1145 -36863.9901 311.5031 -61376.1046 -36680.9178 311.3421 -211.6400 -188.4134 350547.9208 2.8671 2.9965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45655000 LDB: ============= START OF LOAD BALANCING ============== 64632.9 LDB: ============== END OF LOAD BALANCING =============== 64632.9 LDB: =============== DONE WITH MIGRATION ================ 64632.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64633.3 LDB: Largest compute 1184 load 0.044502 is 13.5% of average load 0.329706 LDB: Average compute 0.011230 is 3.4% of average load 0.329706 LDB: TIME 64633.3 LOAD: AVG 0.329706 MAX 0.35391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64633.3 LOAD: AVG 0.329706 MAX 0.35391 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64633.3 LOAD: AVG 0.329706 MAX 0.34665 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64633.3 LDB: =============== DONE WITH MIGRATION ================ 64633.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45655500 -38.4713 65.2837 70.7672 65.2837 -254.905 9.14093 70.7672 9.14093 500.372 GPRESSURE: 45655500 -25.7102 91.3606 -0.689497 105.15 -86.2026 -27.9658 162.494 -100.701 353.532 PRESSAVG: 45655500 16.6358 -14.4726 16.4891 -14.4726 -13.6278 18.4914 16.4891 18.4914 23.8317 GPRESSAVG: 45655500 14.6386 -16.0167 16.4842 -12.4108 -12.8707 18.5953 17.5206 18.219 22.4264 TIMING: 45655500 CPU: 64632.3, 0.00925353/step Wall: 64632.3, 0.00925353/step, 11.1672 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45655500 1867.9697 10346.8788 6887.8192 79.6134 -81311.4567 587.8074 0.0000 0.0000 24474.1735 -37067.1948 311.0210 -61541.3683 -36891.1093 311.2725 68.9987 80.5397 349945.2926 8.9466 8.0648 PRESSURE: 45656000 38.1531 -336.566 28.559 -336.566 -386.026 112.889 28.559 112.889 -20.5575 GPRESSURE: 45656000 15.4241 -348.976 137.308 -325.806 -255.056 111.884 16.2562 43.9945 -11.2026 PRESSAVG: 45656000 5.5126 19.6646 52.6296 19.6646 15.0685 41.951 52.6296 41.951 -8.81416 GPRESSAVG: 45656000 6.79256 18.8504 53.8499 19.5132 14.7152 41.2399 53.1508 40.6771 -7.73138 TIMING: 45656000 CPU: 64637, 0.00928715/step Wall: 64637, 0.00928715/step, 11.2065 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45656000 1925.5467 10403.7469 6863.1864 88.5689 -81190.3683 445.1702 0.0000 0.0000 24459.4912 -37004.6580 310.8344 -61464.1492 -36814.2385 311.4747 -122.8103 -83.6115 350803.9348 3.9223 4.5921 PRESSURE: 45656500 -170.281 22.5502 -42.4413 22.5502 -256.972 -31.1721 -42.4413 -31.1721 -123.252 GPRESSURE: 45656500 -155.449 -23.7228 74.2029 242.585 -239.685 -34.7679 -93.1669 -60.9736 -38.5234 PRESSAVG: 45656500 -57.906 54.8216 46.1794 54.8216 -4.24377 -2.56144 46.1794 -2.56144 7.52001 GPRESSAVG: 45656500 -58.8315 54.5572 45.5398 53.3934 -5.15496 -1.26844 47.4156 -0.480427 7.42381 TIMING: 45656500 CPU: 64641.6, 0.0092367/step Wall: 64641.6, 0.0092367/step, 11.1443 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45656500 1894.3167 10449.5980 6878.5177 91.4038 -81081.2908 416.8357 0.0000 0.0000 24268.9766 -37081.6423 308.4133 -61350.6189 -36904.0542 309.6339 -183.5018 -144.5527 351728.8468 -18.2099 -18.8542 LDB: ============= START OF LOAD BALANCING ============== 64647.8 LDB: ============== END OF LOAD BALANCING =============== 64647.8 LDB: =============== DONE WITH MIGRATION ================ 64647.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64648.1 LDB: Largest compute 392 load 0.042479 is 12.9% of average load 0.328206 LDB: Average compute 0.011217 is 3.4% of average load 0.328206 LDB: TIME 64648.1 LOAD: AVG 0.328206 MAX 0.362149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64648.1 LOAD: AVG 0.328206 MAX 0.362149 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64648.1 LOAD: AVG 0.328206 MAX 0.34592 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64648.1 LDB: =============== DONE WITH MIGRATION ================ 64648.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45657000 107.005 -159.623 128.382 -159.623 509.288 17.8969 128.382 17.8969 321.32 GPRESSURE: 45657000 73.5901 -222.851 140.49 -69.2952 591.298 -122.579 94.324 42.4717 319.271 PRESSAVG: 45657000 -35.5249 -7.73944 -11.2636 -7.73944 20.7327 -48.6192 -11.2636 -48.6192 12.5764 GPRESSAVG: 45657000 -36.33 -10.5182 -10.9895 -6.81161 21.4253 -48.9307 -12.8993 -47.9095 14.1382 TIMING: 45657000 CPU: 64646.2, 0.00930691/step Wall: 64646.2, 0.00930691/step, 11.2278 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45657000 1858.7501 10439.8513 6857.3662 100.6374 -81337.3015 559.7979 0.0000 0.0000 24552.1844 -36968.7143 312.0124 -61520.8987 -36786.7181 309.7507 312.5377 328.0530 350297.0992 -0.7386 -0.2555 PRESSURE: 45657500 14.8012 -243.058 -411.094 -243.058 133.912 -500.598 -411.094 -500.598 716.484 GPRESSURE: 45657500 111.04 -192.95 -385.4 -210.867 321.995 -507.932 -275.823 -475.161 571.946 PRESSAVG: 45657500 -39.9541 10.5396 -16.5338 10.5396 20.185 -44.1489 -16.5338 -44.1489 -4.96306 GPRESSAVG: 45657500 -39.8626 9.01933 -17.7999 6.86951 19.6802 -44.9936 -16.7677 -43.558 -5.33455 TIMING: 45657500 CPU: 64650.9, 0.00928178/step Wall: 64650.9, 0.00928178/step, 11.1962 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45657500 1877.3657 10416.0612 6878.0403 96.3103 -81607.6776 730.6838 0.0000 0.0000 24538.6769 -37070.5393 311.8407 -61609.2162 -36891.5096 309.8506 288.3991 334.9937 349605.9233 -8.2441 -8.5056 PRESSURE: 45658000 524.952 140.117 -26.0181 140.117 501.407 -9.68451 -26.0181 -9.68451 170.013 GPRESSURE: 45658000 560.553 78.5536 -206.283 -4.00988 415.539 56.3714 79.6002 -83.1765 277.089 PRESSAVG: 45658000 -23.2415 36.6802 -58.1216 36.6802 16.1943 49.9608 -58.1216 49.9608 2.21955 GPRESSAVG: 45658000 -23.8858 36.9057 -56.1405 37.7813 15.825 49.3744 -58.1006 51.018 3.503 TIMING: 45658000 CPU: 64655.5, 0.0093414/step Wall: 64655.5, 0.0093414/step, 11.2668 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45658000 1937.5210 10437.2823 6910.5316 89.7731 -81610.9438 848.8463 0.0000 0.0000 24370.3067 -37016.6829 309.7010 -61386.9896 -36849.2981 310.4507 398.7907 417.7271 349892.8439 -1.6092 -1.5193 PRESSURE: 45658500 354.96 -104.972 -100.916 -104.972 297.535 31.8901 -100.916 31.8901 -97.5738 GPRESSURE: 45658500 235.247 -95.5839 48.7116 -323.652 386.576 14.5841 -243.643 -68.7805 2.70267 PRESSAVG: 45658500 -13.2624 69.1603 -70.7461 69.1603 43.0526 -22.3229 -70.7461 -22.3229 -6.14637 GPRESSAVG: 45658500 -12.7428 69.1604 -69.8396 66.4484 42.3497 -21.7965 -72.5274 -20.7179 -6.99344 TIMING: 45658500 CPU: 64660.2, 0.0092727/step Wall: 64660.2, 0.0092727/step, 11.1826 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45658500 1909.1089 10332.0772 6927.5116 105.7013 -81356.5305 710.8274 0.0000 0.0000 24223.6376 -37147.6666 307.8371 -61371.3042 -36966.5715 309.9808 184.9736 208.1755 349820.5432 7.8813 7.5378 LDB: ============= START OF LOAD BALANCING ============== 64662.6 LDB: ============== END OF LOAD BALANCING =============== 64662.6 LDB: =============== DONE WITH MIGRATION ================ 64662.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64663 LDB: Largest compute 666 load 0.043624 is 13.3% of average load 0.328242 LDB: Average compute 0.011220 is 3.4% of average load 0.328242 LDB: TIME 64663 LOAD: AVG 0.328242 MAX 0.359343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64663 LOAD: AVG 0.328242 MAX 0.359343 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64663 LOAD: AVG 0.328242 MAX 0.34574 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64663 LDB: =============== DONE WITH MIGRATION ================ 64663 Info: useSync: 1 useProxySync: 0 PRESSURE: 45659000 -456.466 -90.6386 -52.6445 -90.6386 142.4 231.532 -52.6445 231.532 -481.682 GPRESSURE: 45659000 -372.397 -73.3867 117.885 -280.28 69.8373 176.17 -26.8505 153.731 -401.172 PRESSAVG: 45659000 -4.16572 36.3945 -54.7363 36.3945 11.0937 32.378 -54.7363 32.378 10.4707 GPRESSAVG: 45659000 -2.73902 36.9974 -56.1962 35.1434 12.1513 31.4866 -53.8865 33.7856 10.3923 TIMING: 45659000 CPU: 64664.8, 0.00929365/step Wall: 64664.8, 0.00929365/step, 11.2066 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45659000 1908.4044 10336.8699 6917.6418 97.2778 -81283.8190 600.2528 0.0000 0.0000 24417.0505 -37006.3219 310.2951 -61423.3724 -36823.0995 309.7592 -265.2493 -234.5774 350419.4074 5.7996 6.6015 PRESSURE: 45659500 -248.105 -194.602 -208.998 -194.602 -287.284 54.5237 -208.998 54.5237 70.3925 GPRESSURE: 45659500 -168.484 -198.478 -236.13 -188.91 -170.224 137.806 -305.861 -103.576 -8.01591 PRESSAVG: 45659500 -32.3064 16.3964 -7.70492 16.3964 5.85023 -41.5972 -7.70492 -41.5972 -7.49723 GPRESSAVG: 45659500 -32.4542 16.4433 -8.74614 17.3765 4.31563 -41.1616 -6.50324 -43.7784 -7.33714 TIMING: 45659500 CPU: 64669.4, 0.00921008/step Wall: 64669.4, 0.00921008/step, 11.1045 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45659500 1924.4852 10533.1226 6911.5304 81.2096 -81709.0493 795.8363 0.0000 0.0000 24344.4925 -37118.3726 309.3730 -61462.8651 -36937.1177 310.4987 -154.9988 -115.5747 350139.1210 -11.3178 -11.8252 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 383.644 -178.781 -68.9991 -178.781 432.053 -118.62 -68.9991 -118.62 480.215 GPRESSURE: 45660000 303.323 -223.719 -81.0971 -216.343 480.948 144.718 -23.4638 -224.068 617.135 PRESSAVG: 45660000 -37.1788 -31.9322 -48.8087 -31.9322 77.7697 -28.2017 -48.8087 -28.2017 30.1902 GPRESSAVG: 45660000 -35.5255 -33.6984 -49.5427 -31.6847 78.2084 -27.1722 -50.0043 -27.4497 29.1464 TIMING: 45660000 CPU: 64674.1, 0.00929454/step Wall: 64674.1, 0.00929454/step, 11.2051 hours remaining, 3914.324219 MB of memory 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 1886.6540 10406.4539 6857.7045 85.2868 -81422.1847 592.8648 0.0000 0.0000 24340.1283 -37253.0924 309.3175 -61593.2206 -37090.7231 309.9762 431.9709 467.1356 349846.4763 23.5937 23.9431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45660000 LDB: ============= START OF LOAD BALANCING ============== 64677.5 LDB: ============== END OF LOAD BALANCING =============== 64677.5 LDB: =============== DONE WITH MIGRATION ================ 64677.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64677.8 LDB: Largest compute 1184 load 0.042731 is 13.0% of average load 0.327942 LDB: Average compute 0.011238 is 3.4% of average load 0.327942 LDB: TIME 64677.8 LOAD: AVG 0.327942 MAX 0.352954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64677.8 LOAD: AVG 0.327942 MAX 0.352954 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64677.8 LOAD: AVG 0.327942 MAX 0.344204 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64677.8 LDB: =============== DONE WITH MIGRATION ================ 64677.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45660500 -301.061 242.483 -163.651 242.483 295.499 80.5002 -163.651 80.5002 -261.708 GPRESSURE: 45660500 -320.92 163.7 -110.396 94.2194 287.505 104.034 -59.2596 -16.3719 -192.909 PRESSAVG: 45660500 -10.8054 -15.8184 2.57279 -15.8184 -15.826 27.276 2.57279 27.276 -19.5955 GPRESSAVG: 45660500 -12.0927 -15.2827 1.62659 -16.0678 -16.8668 28.343 2.1429 24.7652 -20.121 TIMING: 45660500 CPU: 64678.7, 0.00923759/step Wall: 64678.7, 0.00923759/step, 11.1351 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45660500 1962.8885 10603.1974 6833.2449 85.6878 -81653.4882 791.0109 0.0000 0.0000 24283.6695 -37093.7892 308.6000 -61377.4587 -36918.5539 308.7353 -89.0903 -75.4415 351398.0143 -15.4090 -16.3601 PRESSURE: 45661000 100.545 166.317 -159.157 166.317 -114.661 -198.467 -159.157 -198.467 -144.006 GPRESSURE: 45661000 143.781 -5.88267 -162.306 335.529 -23.7163 -209.201 -240.295 -49.3835 -215.516 PRESSAVG: 45661000 -18.4143 30.5053 -34.0536 30.5053 26.5094 -18.7444 -34.0536 -18.7444 25.8664 GPRESSAVG: 45661000 -18.4065 31.2317 -32.2727 29.8268 24.71 -20.0395 -34.2342 -16.4963 24.2355 TIMING: 45661000 CPU: 64683.3, 0.00921814/step Wall: 64683.3, 0.00921814/step, 11.1104 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45661000 1942.8269 10471.4470 6946.9507 87.9492 -81659.3689 818.0437 0.0000 0.0000 24278.3405 -37113.8107 308.5323 -61392.1513 -36935.5323 309.9722 -52.7071 -31.8170 351034.5719 11.3205 10.1797 PRESSURE: 45661500 -656.164 -41.8944 -207.544 -41.8944 79.4377 391.947 -207.544 391.947 -370.925 GPRESSURE: 45661500 -600.367 -23.1765 -236.432 -63.8599 8.82704 295.122 -181.196 333.335 -330.675 PRESSAVG: 45661500 -41.4487 22.2781 -24.4615 22.2781 5.42721 -34.331 -24.4615 -34.331 -6.03263 GPRESSAVG: 45661500 -42.8327 22.2802 -24.582 23.4378 5.02693 -34.1056 -24.3098 -32.6112 -6.97014 TIMING: 45661500 CPU: 64687.9, 0.00920148/step Wall: 64687.9, 0.00920148/step, 11.0891 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45661500 1893.8440 10451.3723 6859.2551 87.8034 -81516.6395 629.2192 0.0000 0.0000 24600.2591 -36994.8863 312.6233 -61595.1455 -36822.1142 309.5094 -315.8836 -307.4050 351218.9492 -14.0180 -14.9253 LDB: ============= START OF LOAD BALANCING ============== 64692.2 LDB: ============== END OF LOAD BALANCING =============== 64692.2 LDB: =============== DONE WITH MIGRATION ================ 64692.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64692.6 LDB: Largest compute 666 load 0.045337 is 13.8% of average load 0.329043 LDB: Average compute 0.011240 is 3.4% of average load 0.329043 LDB: TIME 64692.6 LOAD: AVG 0.329043 MAX 0.356839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64692.6 LOAD: AVG 0.329043 MAX 0.356839 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64692.6 LOAD: AVG 0.329043 MAX 0.34626 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64692.6 LDB: =============== DONE WITH MIGRATION ================ 64692.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45662000 -81.9809 -543.091 -140.666 -543.091 -67.0621 -77.4219 -140.666 -77.4219 77.7765 GPRESSURE: 45662000 -98.7499 -424.122 -74.2596 -322.289 25.2757 33.5055 -123.767 -231.007 38.671 PRESSAVG: 45662000 -8.67392 45.5944 12.7418 45.5944 -12.4256 -29.5019 12.7418 -29.5019 11.7181 GPRESSAVG: 45662000 -9.16344 45.6152 11.6431 46.251 -11.3507 -28.2971 14.1927 -31.057 11.4119 TIMING: 45662000 CPU: 64692.5, 0.00924994/step Wall: 64692.5, 0.00924994/step, 11.1462 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45662000 1927.0703 10466.4668 6869.9148 93.4910 -81509.3729 540.0884 0.0000 0.0000 24242.2586 -37370.0830 308.0738 -61612.3416 -37195.3263 309.5653 -23.7555 -11.6010 349678.7347 -3.1271 -3.0341 PRESSURE: 45662500 -157.687 -121.399 107.992 -121.399 -387.696 -280.82 107.992 -280.82 -375.802 GPRESSURE: 45662500 -69.91 42.3251 114.845 -209.86 -434.397 -561.993 111.501 -108.702 -332.224 PRESSAVG: 45662500 -20.9847 44.947 22.1418 44.947 8.87882 -55.3102 22.1418 -55.3102 7.61959 GPRESSAVG: 45662500 -20.968 44.6323 23.2772 43.7094 6.13321 -56.67 19.5236 -54.1475 6.75986 TIMING: 45662500 CPU: 64697.1, 0.00918748/step Wall: 64697.1, 0.00918748/step, 11.0696 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45662500 1924.0610 10322.3739 6921.5018 97.3443 -81390.2641 574.4106 0.0000 0.0000 24307.7127 -37242.8599 308.9056 -61550.5725 -37065.5655 310.2226 -307.0616 -278.8438 351095.3175 -1.4954 -2.6917 PRESSURE: 45663000 25.2663 -0.0494208 -185.801 -0.0494208 -37.6647 50.3732 -185.801 50.3732 -20.5435 GPRESSURE: 45663000 147.403 51.8894 -202.013 71.6739 -46.7128 -119.084 -212.469 58.783 -131.151 PRESSAVG: 45663000 -19.9809 -1.2708 -44.1429 -1.2708 -17.4621 -19.1034 -44.1429 -19.1034 1.28731 GPRESSAVG: 45663000 -21.3132 -1.1748 -44.1218 -0.446617 -17.576 -18.8946 -45.6827 -17.0969 4.328 TIMING: 45663000 CPU: 64701.7, 0.00918711/step Wall: 64701.7, 0.00918711/step, 11.0679 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45663000 1882.7071 10301.3358 6869.9592 81.0407 -81649.0011 811.9964 0.0000 0.0000 24205.0893 -37496.8725 307.6014 -61701.9618 -37323.3822 308.5839 -10.9806 -10.1534 351165.4400 -12.0519 -11.5204 LDB: ============= START OF LOAD BALANCING ============== 64706.9 LDB: ============== END OF LOAD BALANCING =============== 64706.9 LDB: =============== DONE WITH MIGRATION ================ 64706.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64707.3 LDB: Largest compute 666 load 0.041728 is 12.7% of average load 0.328246 LDB: Average compute 0.011202 is 3.4% of average load 0.328246 LDB: TIME 64707.3 LOAD: AVG 0.328246 MAX 0.354206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64707.3 LOAD: AVG 0.328246 MAX 0.354206 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64707.3 LOAD: AVG 0.328246 MAX 0.345285 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64707.3 LDB: =============== DONE WITH MIGRATION ================ 64707.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45663500 85.1223 -123.364 -113.952 -123.364 31.2181 20.7199 -113.952 20.7199 273.577 GPRESSURE: 45663500 56.0798 -215.438 -163.101 -121.484 88.0463 -167.605 -18.175 -56.3673 306.347 PRESSAVG: 45663500 6.67929 -16.2647 32.9482 -16.2647 -2.589 -33.8749 32.9482 -33.8749 16.8817 GPRESSAVG: 45663500 4.98283 -17.1923 32.2961 -17.0484 -2.16494 -33.1056 34.3995 -35.0113 17.4641 TIMING: 45663500 CPU: 64706.3, 0.00922884/step Wall: 64706.3, 0.00922884/step, 11.1169 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45663500 1872.1862 10390.0177 6892.0720 95.8592 -81361.1638 748.0256 0.0000 0.0000 24313.3493 -37049.6538 308.9772 -61363.0031 -36876.8764 308.1635 129.9725 150.1577 351463.3446 6.9907 6.7607 PRESSURE: 45664000 231.905 -18.258 -11.9077 -18.258 -281.792 -26.8967 -11.9077 -26.8967 -78.3556 GPRESSURE: 45664000 108.574 142.559 102.734 -0.738383 -114.04 -21.553 -153.585 -55.8864 -56.7711 PRESSAVG: 45664000 23.8601 46.1284 -15.386 46.1284 -11.483 -19.4816 -15.386 -19.4816 12.914 GPRESSAVG: 45664000 23.8656 45.8689 -14.785 46.374 -9.21284 -20.1795 -15.8623 -19.7954 11.0461 TIMING: 45664000 CPU: 64710.9, 0.00923577/step Wall: 64710.9, 0.00923577/step, 11.124 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45664000 1927.1920 10349.8088 6915.5707 75.4400 -81479.8487 802.1860 0.0000 0.0000 24495.3354 -36914.3159 311.2899 -61409.6512 -36733.7172 310.3505 -42.7475 -20.7459 351806.6123 8.4304 8.5663 PRESSURE: 45664500 -29.3188 95.9618 -178.436 95.9618 185.433 -8.46052 -178.436 -8.46052 -26.7906 GPRESSURE: 45664500 119.089 359.069 -139.596 -221.363 163.639 -13.2587 -177.176 -242.774 -51.8775 PRESSAVG: 45664500 62.9359 35.7404 10.8429 35.7404 -33.2945 -29.0289 10.8429 -29.0289 -10.044 GPRESSAVG: 45664500 63.6302 37.1123 8.97591 33.0353 -34.4715 -31.5122 11.8513 -28.6401 -10.175 TIMING: 45664500 CPU: 64715.6, 0.00920803/step Wall: 64715.6, 0.00920803/step, 11.0893 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45664500 1930.1251 10485.1516 6920.1187 87.3375 -81494.7403 731.5261 0.0000 0.0000 24766.4071 -36574.0741 314.7347 -61340.4813 -36395.3032 311.9890 43.1079 76.9501 350735.5409 6.5325 6.3279 LDB: ============= START OF LOAD BALANCING ============== 64721.7 LDB: ============== END OF LOAD BALANCING =============== 64721.7 LDB: =============== DONE WITH MIGRATION ================ 64721.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64722.1 LDB: Largest compute 666 load 0.041915 is 12.8% of average load 0.326860 LDB: Average compute 0.011201 is 3.4% of average load 0.326860 LDB: TIME 64722.1 LOAD: AVG 0.32686 MAX 0.346956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64722.1 LOAD: AVG 0.32686 MAX 0.346956 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64722.1 LOAD: AVG 0.32686 MAX 0.344091 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64722.1 LDB: =============== DONE WITH MIGRATION ================ 64722.1 Info: useSync: 1 useProxySync: 0 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 -231.563 -88.0569 37.7949 -88.0569 311.561 -365.939 37.7949 -365.939 -287.69 GPRESSURE: 45665000 -303.85 -66.2211 149.407 -34.4634 340.686 -367.669 104.476 -512.179 -187.231 PRESSAVG: 45665000 -71.1285 -6.47937 -38.9657 -6.47937 15.0342 -17.2296 -38.9657 -17.2296 -7.11861 GPRESSAVG: 45665000 -73.3308 -8.62228 -35.6668 -6.39342 15.2476 -16.2775 -39.0064 -17.832 -7.27427 TIMING: 45665000 CPU: 64720.2, 0.00925637/step Wall: 64720.2, 0.00925637/step, 11.1462 hours remaining, 3914.324219 MB of memory 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 1871.6130 10483.7161 6932.0616 99.7639 -81267.7081 607.6941 0.0000 0.0000 24459.1753 -36813.6842 310.8304 -61272.8595 -36631.9138 311.4425 -69.2307 -50.1319 351715.5864 -21.0710 -21.7858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45665000 PRESSURE: 45665500 -194.226 299.893 197.614 299.893 88.4868 104.411 197.614 104.411 -421.383 GPRESSURE: 45665500 -183.436 258.834 300.062 322.726 34.6048 30.4177 44.2997 272.66 -349.476 PRESSAVG: 45665500 -6.98661 27.3413 -36.9558 27.3413 -2.9689 10.9953 -36.9558 10.9953 1.11963 GPRESSAVG: 45665500 -6.93177 27.8103 -38.1099 26.7565 -2.31173 10.6184 -36.6468 9.58511 1.11562 TIMING: 45665500 CPU: 64724.8, 0.00917663/step Wall: 64724.8, 0.00917663/step, 11.0489 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45665500 1885.5162 10337.1211 6944.2708 86.1333 -81268.9932 516.1004 0.0000 0.0000 24156.9299 -37342.9216 306.9894 -61499.8515 -37163.9843 310.4019 -175.7073 -166.1026 350194.9423 -2.9453 -2.7093 PRESSURE: 45666000 -168.437 -295.146 -26.4946 -295.146 -321.455 -8.14114 -26.4946 -8.14114 65.6887 GPRESSURE: 45666000 -190.034 -240.863 145.47 -299.395 -250.871 -155.551 -2.85818 7.00789 70.5145 PRESSAVG: 45666000 49.6914 13.3746 2.93802 13.3746 -33.3327 27.3195 2.93802 27.3195 21.3688 GPRESSAVG: 45666000 50.523 14.5317 2.77661 13.0168 -33.3129 25.2654 5.88314 27.2494 19.4718 TIMING: 45666000 CPU: 64729.4, 0.00919607/step Wall: 64729.4, 0.00919607/step, 11.071 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45666000 1875.0982 10413.7658 6931.8363 99.2747 -81166.9035 517.9911 0.0000 0.0000 24278.3947 -37050.5426 308.5330 -61328.9374 -36875.6658 309.2796 -141.4009 -123.4637 350124.8038 12.5758 12.2273 PRESSURE: 45666500 235.131 210.947 -132.141 210.947 -57.5963 -281.198 -132.141 -281.198 -164.644 GPRESSURE: 45666500 154.057 428.65 -276.191 213.606 129.466 -365.519 63.5296 -113.461 -199.618 PRESSAVG: 45666500 -22.7081 45.5563 21.7843 45.5563 -22.8863 17.2427 21.7843 17.2427 0.781212 GPRESSAVG: 45666500 -24.4678 45.4843 21.6544 46.1972 -21.0692 16.363 22.306 18.6472 1.58149 TIMING: 45666500 CPU: 64734, 0.00922343/step Wall: 64734, 0.00922343/step, 11.1027 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45666500 1885.6490 10404.8879 6885.4222 98.0999 -81722.8024 799.8506 0.0000 0.0000 24390.4321 -37258.4607 309.9568 -61648.8928 -37074.7401 310.8849 4.2967 27.9681 349275.4916 -14.9377 -14.6519 LDB: ============= START OF LOAD BALANCING ============== 64736.4 LDB: ============== END OF LOAD BALANCING =============== 64736.4 LDB: =============== DONE WITH MIGRATION ================ 64736.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64736.8 LDB: Largest compute 3083 load 0.042920 is 13.1% of average load 0.328245 LDB: Average compute 0.011239 is 3.4% of average load 0.328245 LDB: TIME 64736.8 LOAD: AVG 0.328245 MAX 0.352419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64736.8 LOAD: AVG 0.328245 MAX 0.352419 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64736.8 LOAD: AVG 0.328245 MAX 0.346087 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64736.8 LDB: =============== DONE WITH MIGRATION ================ 64736.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45667000 -349.876 78.3876 -143.128 78.3876 -74.1231 316.649 -143.128 316.649 247.477 GPRESSURE: 45667000 -356.685 166.544 -214.372 197.365 -53.2525 188.891 255.961 540.292 211.793 PRESSAVG: 45667000 8.60382 5.60324 -32.5642 5.60324 -33.3126 10.4778 -32.5642 10.4778 -5.78302 GPRESSAVG: 45667000 9.74169 5.17449 -34.4612 3.42456 -33.6475 12.3905 -31.4456 10.664 -4.35611 TIMING: 45667000 CPU: 64738.6, 0.0093085/step Wall: 64738.6, 0.0093085/step, 11.2038 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45667000 1966.0254 10443.5792 6882.7449 95.4240 -81231.6411 451.1991 0.0000 0.0000 24373.1326 -37019.5358 309.7369 -61392.6684 -36838.1886 310.4252 -58.8406 -66.0482 349169.8908 -10.1639 -9.4206 PRESSURE: 45667500 306.322 259.389 382.571 259.389 423.341 80.3607 382.571 80.3607 62.251 GPRESSURE: 45667500 380.673 251.781 327.097 146.25 346.036 -61.6101 382.33 232.027 185.465 PRESSAVG: 45667500 25.5239 29.3793 13.6793 29.3793 12.1792 29.7633 13.6793 29.7633 0.594229 GPRESSAVG: 45667500 26.2587 29.0539 12.3011 28.3002 11.2312 30.222 14.4689 25.8969 0.463713 TIMING: 45667500 CPU: 64743.3, 0.00926792/step Wall: 64743.3, 0.00926792/step, 11.1537 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45667500 1896.6343 10445.6896 6888.1816 88.2340 -81690.5937 836.8361 0.0000 0.0000 24513.5448 -37021.4733 311.5213 -61535.0180 -36849.6617 310.7949 263.9711 304.0580 348708.8090 12.7658 12.6512 PRESSURE: 45668000 495.78 252.684 -99.1324 252.684 265.849 -86.2914 -99.1324 -86.2914 606.996 GPRESSURE: 45668000 576.679 207.648 -114.73 114.236 253.922 -148.671 -59.8996 -68.9793 556.274 PRESSAVG: 45668000 27.8383 23.4537 -27.9415 23.4537 -33.3809 40.1344 -27.9415 40.1344 17.4347 GPRESSAVG: 45668000 26.9547 21.2063 -24.462 24.6165 -33.4471 40.7278 -27.424 39.7049 16.8399 TIMING: 45668000 CPU: 64747.9, 0.0092832/step Wall: 64747.9, 0.0092832/step, 11.1708 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45668000 1863.0911 10426.7377 6982.6531 71.3351 -81699.6628 802.0517 0.0000 0.0000 24503.3076 -37050.4865 311.3912 -61553.7940 -36872.8871 309.4398 456.2084 462.2916 350066.9586 3.9640 3.4491 LDB: ============= START OF LOAD BALANCING ============== 64751.3 LDB: ============== END OF LOAD BALANCING =============== 64751.3 LDB: =============== DONE WITH MIGRATION ================ 64751.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64751.7 LDB: Largest compute 3083 load 0.043151 is 13.1% of average load 0.328507 LDB: Average compute 0.011190 is 3.4% of average load 0.328507 LDB: TIME 64751.7 LOAD: AVG 0.328507 MAX 0.359792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64751.7 LOAD: AVG 0.328507 MAX 0.359792 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64751.7 LOAD: AVG 0.328507 MAX 0.346334 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64751.7 LDB: =============== DONE WITH MIGRATION ================ 64751.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45668500 83.4014 20.2613 191.699 20.2613 398.458 347.468 191.699 347.468 -181.828 GPRESSURE: 45668500 76.0026 22.927 178.533 68.9941 435.95 297.848 108.7 357.975 -151.771 PRESSAVG: 45668500 24.8468 -4.03497 -11.4518 -4.03497 -2.61783 22.6922 -11.4518 22.6922 6.53279 GPRESSAVG: 45668500 26.4012 -3.37993 -11.4842 -4.36292 -2.88073 26.0079 -10.3752 21.8277 5.64498 TIMING: 45668500 CPU: 64752.5, 0.00928368/step Wall: 64752.5, 0.00928368/step, 11.1701 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45668500 1918.2155 10442.5387 6905.8104 86.1255 -81632.6485 694.3356 0.0000 0.0000 24456.7047 -37128.9181 310.7990 -61585.6228 -36953.3724 310.6502 100.0106 120.0603 349878.2972 9.5872 9.7218 PRESSURE: 45669000 -131.036 -8.36386 -31.4859 -8.36386 -203.355 31.6598 -31.4859 31.6598 81.3368 GPRESSURE: 45669000 -30.4441 48.2927 -119.276 -70.7015 -153.882 -32.971 28.9454 40.8155 -10.1684 PRESSAVG: 45669000 -15.4113 -2.52106 -43.9608 -2.52106 -8.42106 7.38144 -43.9608 7.38144 24.339 GPRESSAVG: 45669000 -14.4247 -0.118622 -43.274 -0.536687 -11.1416 8.43589 -43.9512 5.81633 22.9104 TIMING: 45669000 CPU: 64757.2, 0.00926647/step Wall: 64757.2, 0.00926647/step, 11.1481 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45669000 1889.9506 10354.3263 6905.5124 98.9270 -81978.8106 862.8752 0.0000 0.0000 24384.1020 -37483.1171 309.8763 -61867.2191 -37295.0490 309.0330 -84.3514 -64.8316 350327.9385 0.1689 -0.8853 PRESSURE: 45669500 307.212 -290.698 -317.356 -290.698 -33.0459 -229.871 -317.356 -229.871 -380.33 GPRESSURE: 45669500 247.298 -294.332 -356.235 -388.249 -34.603 -309.094 -128.636 -214.279 -255.478 PRESSAVG: 45669500 -24.429 -23.9068 -65.1871 -23.9068 9.29983 -10.3167 -65.1871 -10.3167 -24.3704 GPRESSAVG: 45669500 -23.7074 -23.8472 -64.4505 -23.042 9.71752 -10.9148 -64.5968 -7.66285 -24.786 TIMING: 45669500 CPU: 64761.8, 0.00922504/step Wall: 64761.8, 0.00922504/step, 11.097 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45669500 1799.9424 10495.1548 6897.6256 88.3193 -81714.1114 700.6600 0.0000 0.0000 24420.3411 -37312.0683 310.3369 -61732.4094 -37131.3071 308.5780 -35.3880 -14.2610 349074.9584 -13.1665 -12.9253 LDB: ============= START OF LOAD BALANCING ============== 64766.1 LDB: ============== END OF LOAD BALANCING =============== 64766.1 LDB: =============== DONE WITH MIGRATION ================ 64766.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64766.5 LDB: Largest compute 666 load 0.042983 is 13.0% of average load 0.329375 LDB: Average compute 0.011255 is 3.4% of average load 0.329375 LDB: TIME 64766.5 LOAD: AVG 0.329375 MAX 0.350938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64766.5 LOAD: AVG 0.329375 MAX 0.350938 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64766.5 LOAD: AVG 0.329375 MAX 0.347059 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64766.5 LDB: =============== DONE WITH MIGRATION ================ 64766.5 Info: useSync: 1 useProxySync: 0 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 -256.656 152.242 -273.624 152.242 -189.127 -271.962 -273.624 -271.962 6.24273 GPRESSURE: 45670000 -103.894 -97.4937 -376.801 31.1076 -312.853 -147.057 -369.71 -296.066 -27.7089 PRESSAVG: 45670000 -11.784 -36.5222 -33.1776 -36.5222 -37.5051 -11.1623 -33.1776 -11.1623 3.52851 GPRESSAVG: 45670000 -10.2355 -37.627 -31.8851 -35.3456 -37.8452 -10.3397 -35.2669 -11.194 3.26207 TIMING: 45670000 CPU: 64766.4, 0.00926607/step Wall: 64766.4, 0.00926607/step, 11.145 hours remaining, 3914.324219 MB of memory 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 1956.2668 10556.6470 6923.3750 79.0905 -81507.6798 701.3653 0.0000 0.0000 24148.5309 -37142.4041 306.8827 -61290.9351 -36972.8845 309.4889 -146.5135 -148.1518 349954.4789 -15.2535 -14.9396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45670000 PRESSURE: 45670500 -238.767 66.4621 -87.4451 66.4621 144.971 29.532 -87.4451 29.532 271.678 GPRESSURE: 45670500 -48.5235 -74.0939 -178.352 86.6208 127.003 1.65243 -256.641 -127.819 264.827 PRESSAVG: 45670500 -30.7643 5.94415 -70.3071 5.94415 -67.8434 -20.9909 -70.3071 -20.9909 39.0884 GPRESSAVG: 45670500 -29.5022 7.35042 -72.3165 4.97295 -67.5561 -22.5294 -69.5646 -19.1478 37.5871 TIMING: 45670500 CPU: 64771.1, 0.00927494/step Wall: 64771.1, 0.00927494/step, 11.1544 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45670500 1937.2454 10523.4753 6867.9926 94.8595 -81360.5375 525.8005 0.0000 0.0000 24504.5247 -36906.6394 311.4067 -61411.1641 -36739.2072 310.8598 59.2941 114.4353 348836.2427 -19.8397 -19.8237 PRESSURE: 45671000 474.544 -60.834 133.835 -60.834 554.739 195.488 133.835 195.488 -249.645 GPRESSURE: 45671000 422.959 -29.893 96.1779 -136.565 503.853 3.39372 -231.48 -50.6853 -87.2302 PRESSAVG: 45671000 27.8409 73.238 36.2169 73.238 15.2615 -24.694 36.2169 -24.694 -2.47394 GPRESSAVG: 45671000 26.6183 71.9574 36.851 75.581 16.7417 -25.3121 34.4875 -23.6747 -2.2832 TIMING: 45671000 CPU: 64775.7, 0.00929408/step Wall: 64775.7, 0.00929408/step, 11.1761 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45671000 1949.5322 10403.3036 6917.0344 87.9711 -81719.8102 823.9083 0.0000 0.0000 24240.3790 -37297.6816 308.0499 -61538.0606 -37113.3004 310.7206 259.8795 279.8606 348784.0414 13.5428 13.6923 LDB: ============= START OF LOAD BALANCING ============== 64781 LDB: ============== END OF LOAD BALANCING =============== 64781 LDB: =============== DONE WITH MIGRATION ================ 64781 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64781.3 LDB: Largest compute 732 load 0.043110 is 13.2% of average load 0.327353 LDB: Average compute 0.011186 is 3.4% of average load 0.327353 LDB: TIME 64781.3 LOAD: AVG 0.327353 MAX 0.356277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64781.3 LOAD: AVG 0.327353 MAX 0.356277 PROXIES: TOTAL 1092 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64781.3 LOAD: AVG 0.327353 MAX 0.343674 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64781.3 LDB: =============== DONE WITH MIGRATION ================ 64781.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45671500 359.377 -49.59 -187.898 -49.59 -378.363 -101.373 -187.898 -101.373 -166.566 GPRESSURE: 45671500 217.152 -129.689 -286.256 -98.9701 -214.015 -66.6079 -102.536 10.0779 -118.68 PRESSAVG: 45671500 1.08414 33.6392 -23.796 33.6392 -2.656 -46.8486 -23.796 -46.8486 -6.92031 GPRESSAVG: 45671500 3.10561 32.7949 -24.2257 31.9072 -3.22644 -47.0146 -22.8976 -46.3231 -5.77357 TIMING: 45671500 CPU: 64780.4, 0.00930214/step Wall: 64780.4, 0.00930214/step, 11.1845 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45671500 1931.7342 10461.1634 6910.7780 83.5056 -81620.6357 833.7449 0.0000 0.0000 24305.7716 -37093.9381 308.8809 -61399.7097 -36927.1170 309.4210 -61.8506 -38.5144 349569.7242 -2.8307 -1.9648 PRESSURE: 45672000 -90.4798 -133.427 -126.985 -133.427 628.491 -110.808 -126.985 -110.808 24.0969 GPRESSURE: 45672000 6.28388 -54.3543 -112.389 -47.421 574.01 -98.6794 -132.242 -118.298 1.72269 PRESSAVG: 45672000 9.28133 -21.9201 -6.95442 -21.9201 -14.9729 5.52631 -6.95442 5.52631 16.6792 GPRESSAVG: 45672000 5.89957 -21.6482 -4.70435 -22.5459 -17.0725 6.61334 -8.79467 4.9456 17.2907 TIMING: 45672000 CPU: 64785, 0.00925087/step Wall: 64785, 0.00925087/step, 11.1216 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45672000 1859.8775 10494.7662 6898.9962 104.1145 -81676.3981 871.8295 0.0000 0.0000 24343.3717 -37103.4425 309.3587 -61446.8143 -36923.3126 310.0476 187.3694 194.0055 350508.4267 3.6625 2.0393 PRESSURE: 45672500 282.655 -98.326 -25.5254 -98.326 677.484 187.642 -25.5254 187.642 715.785 GPRESSURE: 45672500 336.646 -110.995 139.648 -66.4231 751.274 260.712 16.4251 105.496 657.053 PRESSAVG: 45672500 -17.4531 5.28798 -18.9588 5.28798 22.4676 24.8152 -18.9588 24.8152 -16.1857 GPRESSAVG: 45672500 -16.6616 3.44111 -16.7795 6.53245 21.0618 25.3126 -18.144 24.9817 -17.4764 TIMING: 45672500 CPU: 64789.6, 0.00923172/step Wall: 64789.6, 0.00923172/step, 11.0973 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45672500 1898.7624 10579.7881 6935.9603 96.3480 -81716.6145 842.5626 0.0000 0.0000 24363.8835 -36999.3095 309.6194 -61363.1930 -36825.9098 309.9982 558.6413 581.6576 348939.5107 -3.7237 -4.3587 LDB: ============= START OF LOAD BALANCING ============== 64795.8 LDB: ============== END OF LOAD BALANCING =============== 64795.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64795.8 LDB: ============= START OF LOAD BALANCING ============== 64796.1 LDB: Largest compute 3083 load 0.046646 is 14.2% of average load 0.328453 LDB: Average compute 0.011227 is 3.4% of average load 0.328453 LDB: TIME 64796.1 LOAD: AVG 0.328453 MAX 0.353082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64796.2 LOAD: AVG 0.328453 MAX 0.353082 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64796.2 LOAD: AVG 0.328453 MAX 0.346085 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64796.2 LDB: =============== DONE WITH MIGRATION ================ 64796.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45673000 118.336 -266.409 -348.973 -266.409 159.579 -57.6059 -348.973 -57.6059 572.701 GPRESSURE: 45673000 313.118 -295.48 -438.136 -131.637 120.325 -166.676 -292.322 155.331 555.117 PRESSAVG: 45673000 -33.382 -11.187 -26.4396 -11.187 -7.31232 -80.258 -26.4396 -80.258 29.6478 GPRESSAVG: 45673000 -33.3608 -12.2156 -26.2304 -9.95997 -7.80394 -81.7451 -28.0053 -79.1704 28.3509 TIMING: 45673000 CPU: 64794.2, 0.00928462/step Wall: 64794.2, 0.00928462/step, 11.1596 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45673000 1915.3228 10472.3247 6882.4178 96.3623 -81693.8001 813.2497 0.0000 0.0000 24439.6528 -37074.4699 310.5823 -61514.1227 -36899.0276 310.8628 283.5385 329.5201 350179.5257 -3.6822 -4.2713 PRESSURE: 45673500 -779.438 -51.5953 -20.5145 -51.5953 -393.645 -261.396 -20.5145 -261.396 299.12 GPRESSURE: 45673500 -652.803 14.465 -117.871 -69.0362 -341.385 -144.367 -33.0057 -346.177 201.401 PRESSAVG: 45673500 -31.3756 -19.6823 -32.0677 -19.6823 37.6193 -111.369 -32.0677 -111.369 18.2816 GPRESSAVG: 45673500 -31.7923 -18.3267 -31.6334 -20.7614 37.5777 -108.714 -31.3507 -111.961 18.6462 TIMING: 45673500 CPU: 64798.9, 0.00922502/step Wall: 64798.9, 0.00922502/step, 11.0867 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45673500 1924.7745 10326.6220 6872.1594 83.2312 -81325.3856 589.0595 0.0000 0.0000 24515.5649 -37013.9742 311.5470 -61529.5390 -36838.8026 310.4709 -291.3209 -264.2624 350105.6324 8.1751 8.1439 PRESSURE: 45674000 -470.032 46.0462 -315.44 46.0462 -85.7652 236.521 -315.44 236.521 311.285 GPRESSURE: 45674000 -501.245 -129.741 -264.65 51.409 -26.9404 62.719 -215.091 224.722 336.773 PRESSAVG: 45674000 6.82027 -51.0599 -45.2332 -51.0599 64.0459 -4.54185 -45.2332 -4.54185 24.243 GPRESSAVG: 45674000 7.99022 -52.5892 -43.0866 -49.1534 63.4841 -5.70548 -44.8657 -6.26468 24.2909 TIMING: 45674000 CPU: 64803.5, 0.00922325/step Wall: 64803.5, 0.00922325/step, 11.0833 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45674000 1916.8936 10562.4770 6891.1476 99.1257 -81506.4968 622.9073 0.0000 0.0000 24528.0552 -36885.8904 311.7057 -61413.9456 -36706.8737 310.6663 -81.5042 -63.8044 349661.6338 31.7030 31.9217 PRESSURE: 45674500 -7.04349 -160.713 -219.296 -160.713 -244.368 167.349 -219.296 167.349 -491.989 GPRESSURE: 45674500 11.0717 7.98253 -216.487 -180.558 -98.2943 79.2966 -246.731 81.1487 -587.269 PRESSAVG: 45674500 -74.6961 13.3708 -30.0512 13.3708 49.6228 -33.338 -30.0512 -33.338 4.57727 GPRESSAVG: 45674500 -75.2233 11.3618 -32.4025 12.0651 49.0236 -33.8581 -30.0667 -32.1495 6.1699 TIMING: 45674500 CPU: 64808.1, 0.00921026/step Wall: 64808.1, 0.00921026/step, 11.0664 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45674500 1915.4982 10468.1268 6901.0314 93.0468 -81353.4377 633.0119 0.0000 0.0000 24621.6535 -36721.0692 312.8952 -61342.7227 -36542.5282 311.2704 -247.8002 -224.8307 349190.4953 -6.8320 -6.6766 LDB: ============= START OF LOAD BALANCING ============== 64810.5 LDB: ============== END OF LOAD BALANCING =============== 64810.5 LDB: =============== DONE WITH MIGRATION ================ 64810.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64810.9 LDB: Largest compute 3083 load 0.045113 is 13.7% of average load 0.329802 LDB: Average compute 0.011258 is 3.4% of average load 0.329802 LDB: TIME 64810.9 LOAD: AVG 0.329802 MAX 0.353959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64810.9 LOAD: AVG 0.329802 MAX 0.353959 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64810.9 LOAD: AVG 0.329802 MAX 0.347603 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64810.9 LDB: =============== DONE WITH MIGRATION ================ 64810.9 Info: useSync: 1 useProxySync: 0 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 63.0058 61.884 48.8071 61.884 -260.315 8.98205 48.8071 8.98205 -215.978 GPRESSURE: 45675000 50.2653 220.562 -202.927 110.081 -274.15 187.284 -11.714 -49.0846 -79.9008 PRESSAVG: 45675000 3.03396 -7.58761 5.35528 -7.58761 20.5334 49.094 5.35528 49.094 31.9562 GPRESSAVG: 45675000 1.84297 -9.49209 6.13919 -7.32938 18.87 50.7326 6.03045 50.0118 32.2084 TIMING: 45675000 CPU: 64812.8, 0.00935724/step Wall: 64812.8, 0.00935724/step, 11.2417 hours remaining, 3914.324219 MB of memory 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 1914.5368 10369.1062 6969.0840 98.3056 -81277.4694 600.0844 0.0000 0.0000 24602.1754 -36724.1769 312.6476 -61326.3524 -36542.6455 311.7001 -137.7624 -101.2619 349433.0469 18.5078 17.6404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45675000 PRESSURE: 45675500 -214.945 -379.354 -409.578 -379.354 -146.711 17.9107 -409.578 17.9107 35.475 GPRESSURE: 45675500 -199.582 -360.85 -314.346 -431.793 -59.2223 -68.9215 -73.9736 37.1119 64.7257 PRESSAVG: 45675500 -7.93622 47.1111 31.9948 47.1111 -33.2698 33.2698 31.9948 33.2698 25.1752 GPRESSAVG: 45675500 -7.1702 49.3902 32.6389 48.1244 -32.6505 34.0345 32.3926 32.3293 25.4878 TIMING: 45675500 CPU: 64817.4, 0.00924992/step Wall: 64817.4, 0.00924992/step, 11.1115 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45675500 1876.6442 10369.4232 6899.4412 96.5025 -81399.4105 590.3999 0.0000 0.0000 24348.8341 -37218.1655 309.4282 -61566.9996 -37035.6623 310.4158 -108.7272 -64.6930 350949.7842 -5.3436 -4.7776 PRESSURE: 45676000 -123.522 -85.5381 -139.757 -85.5381 322.001 339.167 -139.757 339.167 -377.348 GPRESSURE: 45676000 -227.038 -11.3046 -116.281 56.2696 338.904 379.266 -363.483 361.943 -251.079 PRESSAVG: 45676000 -53.7727 -21.3197 -40.7299 -21.3197 7.61667 23.2585 -40.7299 23.2585 19.7914 GPRESSAVG: 45676000 -55.9141 -22.9605 -41.1718 -21.396 6.68619 23.9975 -42.9843 24.6392 20.2688 TIMING: 45676000 CPU: 64822, 0.00922335/step Wall: 64822, 0.00922335/step, 11.0783 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45676000 1870.9043 10390.9671 6865.7788 71.9373 -81537.6908 756.9651 0.0000 0.0000 24694.1695 -36886.9687 313.8167 -61581.1381 -36696.6558 310.4854 -59.6228 -46.4047 349153.2969 -8.7882 -9.6530 LDB: ============= START OF LOAD BALANCING ============== 64825.4 LDB: ============== END OF LOAD BALANCING =============== 64825.4 LDB: =============== DONE WITH MIGRATION ================ 64825.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64825.7 LDB: Largest compute 3083 load 0.041748 is 12.7% of average load 0.329617 LDB: Average compute 0.011264 is 3.4% of average load 0.329617 LDB: TIME 64825.7 LOAD: AVG 0.329617 MAX 0.348932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64825.8 LOAD: AVG 0.329617 MAX 0.348932 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64825.8 LOAD: AVG 0.329617 MAX 0.347444 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64825.8 LDB: =============== DONE WITH MIGRATION ================ 64825.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45676500 -369.841 60.5521 312.809 60.5521 -31.9693 197.819 312.809 197.819 177.747 GPRESSURE: 45676500 -346.59 9.67672 345.173 142.343 32.3214 81.4438 260.036 114.101 135.324 PRESSAVG: 45676500 -6.4139 30.3879 -5.22758 30.3879 71.3049 75.3201 -5.22758 75.3201 12.8133 GPRESSAVG: 45676500 -6.79438 30.8364 -5.94973 29.9541 73.3157 73.6098 -2.56443 74.9969 13.9913 TIMING: 45676500 CPU: 64826.6, 0.00929407/step Wall: 64826.6, 0.00929407/step, 11.1619 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45676500 1903.8644 10389.1008 6898.4012 82.4265 -81446.8921 557.6333 0.0000 0.0000 24572.6306 -37042.8353 312.2722 -61615.4659 -36855.2226 310.7906 -74.6878 -59.6484 350298.0621 25.9014 26.8375 PRESSURE: 45677000 -427.214 5.71694 -35.16 5.71694 -136.675 104.703 -35.16 104.703 -167.192 GPRESSURE: 45677000 -352.631 -159.606 -61.0908 242.492 -121.47 305.527 -18.0421 47.1561 -253.449 PRESSAVG: 45677000 -4.58494 26.6458 30.9137 26.6458 38.5629 66.4734 30.9137 66.4734 -9.24557 GPRESSAVG: 45677000 -3.39055 26.4491 30.7616 28.4671 36.5472 65.7448 29.9915 67.6965 -8.78512 TIMING: 45677000 CPU: 64831.3, 0.00924438/step Wall: 64831.3, 0.00924438/step, 11.101 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45677000 1915.3598 10362.9836 6903.6031 87.0773 -81451.4113 559.1683 0.0000 0.0000 24339.2970 -37283.9220 309.3070 -61623.2190 -37108.7624 309.0495 -243.6939 -242.5168 349895.4931 8.2441 8.1238 PRESSURE: 45677500 -115.377 -95.5848 -23.8989 -95.5848 205.951 198.288 -23.8989 198.288 62.1533 GPRESSURE: 45677500 -161.802 -161.227 104.283 -206.83 380.1 223.062 -26.5201 268.322 121.262 PRESSAVG: 45677500 -9.58042 -33.5657 17.866 -33.5657 -27.9951 56.9624 17.866 56.9624 -22.0712 GPRESSAVG: 45677500 -9.94579 -33.388 18.0733 -33.2663 -27.7659 57.1121 17.3504 58.172 -23.6654 TIMING: 45677500 CPU: 64835.9, 0.00928549/step Wall: 64835.9, 0.00928549/step, 11.149 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45677500 1896.2956 10336.9217 6878.0919 100.3473 -81599.0655 644.0748 0.0000 0.0000 24441.6867 -37301.6475 310.6081 -61743.3341 -37127.5401 309.0614 50.9088 113.1865 350734.4206 -19.8822 -20.4590 LDB: ============= START OF LOAD BALANCING ============== 64840.2 LDB: ============== END OF LOAD BALANCING =============== 64840.2 LDB: =============== DONE WITH MIGRATION ================ 64840.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64840.6 LDB: Largest compute 3083 load 0.042180 is 12.8% of average load 0.329047 LDB: Average compute 0.011207 is 3.4% of average load 0.329047 LDB: TIME 64840.6 LOAD: AVG 0.329047 MAX 0.354563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64840.6 LOAD: AVG 0.329047 MAX 0.354563 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64840.6 LOAD: AVG 0.329047 MAX 0.346216 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64840.6 LDB: =============== DONE WITH MIGRATION ================ 64840.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45678000 -158.205 -134.14 170.022 -134.14 -72.5152 74.3083 170.022 74.3083 358.926 GPRESSURE: 45678000 -208.013 -56.6942 193.82 -64.1667 -30.1969 44.5147 113.738 59.6265 394.828 PRESSAVG: 45678000 5.92785 -6.9816 95.1314 -6.9816 27.3687 6.95013 95.1314 6.95013 17.259 GPRESSAVG: 45678000 7.67683 -8.03309 94.0018 -4.16441 26.7308 9.30176 95.0339 6.23974 18.4714 TIMING: 45678000 CPU: 64840.6, 0.00930593/step Wall: 64840.6, 0.00930593/step, 11.1723 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45678000 1966.4934 10456.9089 6922.0041 100.1385 -81273.5833 546.9155 0.0000 0.0000 24342.1711 -36938.9517 309.3435 -61281.1229 -36765.3305 310.6818 42.7353 52.2059 349753.3022 16.8518 17.6264 PRESSURE: 45678500 -313.549 469.964 -39.0232 469.964 -106.336 -17.6237 -39.0232 -17.6237 -460.518 GPRESSURE: 45678500 -296.221 519.488 32.2149 575.976 -54.1745 63.6875 -76.8257 246.516 -448.478 PRESSAVG: 45678500 -67.3352 59.6097 19.0732 59.6097 -5.71334 4.90532 19.0732 4.90532 4.21412 GPRESSAVG: 45678500 -66.7436 59.4532 17.3232 58.8909 -5.9111 5.6445 19.8351 3.09993 2.49391 TIMING: 45678500 CPU: 64845.2, 0.00930413/step Wall: 64845.2, 0.00930413/step, 11.1688 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45678500 1903.7881 10361.9457 6911.8462 88.7026 -81198.3071 553.7727 0.0000 0.0000 24266.6964 -37111.5553 308.3843 -61378.2517 -36927.8488 310.9034 -293.4676 -266.2911 351044.1949 -22.9448 -23.3869 PRESSURE: 45679000 -6.57654 -120.495 -382.611 -120.495 15.5757 -61.0789 -382.611 -61.0789 114.598 GPRESSURE: 45679000 42.6328 -190.434 -189.773 56.1666 16.2659 -65.9993 -422.141 45.5028 123.264 PRESSAVG: 45679000 -56.4488 3.4021 37.837 3.4021 11.0455 7.1138 37.837 7.1138 19.4084 GPRESSAVG: 45679000 -56.5461 1.96386 39.0871 4.35638 8.708 6.51086 38.4055 7.94509 19.8882 TIMING: 45679000 CPU: 64849.9, 0.00940758/step Wall: 64849.9, 0.00940758/step, 11.2917 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45679000 1894.4974 10580.4366 6940.8278 93.2311 -81206.0055 492.6188 0.0000 0.0000 24453.4799 -36750.9139 310.7580 -61204.3938 -36570.2505 311.1313 41.1992 60.7210 350305.9226 -8.6650 -9.3166 LDB: ============= START OF LOAD BALANCING ============== 64855.2 LDB: ============== END OF LOAD BALANCING =============== 64855.2 LDB: =============== DONE WITH MIGRATION ================ 64855.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64855.6 LDB: Largest compute 666 load 0.044768 is 13.6% of average load 0.329886 LDB: Average compute 0.011267 is 3.4% of average load 0.329886 LDB: TIME 64855.6 LOAD: AVG 0.329886 MAX 0.356203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64855.6 LOAD: AVG 0.329886 MAX 0.356203 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64855.6 LOAD: AVG 0.329886 MAX 0.347478 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64855.6 LDB: =============== DONE WITH MIGRATION ================ 64855.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45679500 -148.151 -23.6752 -247.061 -23.6752 -15.0454 -104.852 -247.061 -104.852 315.165 GPRESSURE: 45679500 -76.6633 43.2102 -122.518 -9.0372 93.7818 -148.308 -178.371 -143.294 169.153 PRESSAVG: 45679500 -16.7878 -26.2804 70.4393 -26.2804 9.11496 65.6201 70.4393 65.6201 -5.33162 GPRESSAVG: 45679500 -16.6723 -25.8293 68.5223 -26.1598 9.48258 67.8838 72.1957 65.9369 -5.27783 TIMING: 45679500 CPU: 64854.6, 0.00936728/step Wall: 64854.6, 0.00936728/step, 11.242 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45679500 1908.9308 10415.1741 6940.6845 90.2382 -81197.4091 428.2768 0.0000 0.0000 24487.9509 -36926.1537 311.1961 -61414.1046 -36746.4601 311.5386 50.6561 62.0905 348332.9395 -4.3348 -4.1559 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 -161.465 32.7564 -85.3008 32.7564 673.706 39.1097 -85.3008 39.1097 1008.8 GPRESSURE: 45680000 -69.8644 156.733 -15.836 29.802 619.75 109.313 -175.978 121.535 1040.75 PRESSAVG: 45680000 -42.7532 -30.4396 -38.4079 -30.4396 70.4309 34.1075 -38.4079 34.1075 -22.1913 GPRESSAVG: 45680000 -41.7582 -28.0498 -36.6532 -30.3668 70.7366 33.0066 -37.0482 32.9765 -21.3649 TIMING: 45680000 CPU: 64859.2, 0.00925507/step Wall: 64859.2, 0.00925507/step, 11.1061 hours remaining, 3914.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45680000 1892.0349 10259.4617 6846.8625 94.4867 -81375.5279 757.2445 0.0000 0.0000 24547.0331 -36978.4046 311.9469 -61525.4377 -36793.3822 310.4124 507.0155 530.2121 349621.1989 1.8288 2.5378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45680000 PRESSURE: 45680500 51.5865 -202.408 -57.7278 -202.408 249.86 351.592 -57.7278 351.592 129.613 GPRESSURE: 45680500 246.284 -177.705 -72.2333 -21.8927 256.975 422.417 -35.6811 343.444 55.8264 PRESSAVG: 45680500 -45.9387 18.4945 6.74051 18.4945 -13.472 9.57189 6.74051 9.57189 4.355 GPRESSAVG: 45680500 -46.2334 18.2284 6.85382 18.5163 -15.9818 9.80467 8.40073 8.30925 3.91072 TIMING: 45680500 CPU: 64863.8, 0.00924775/step Wall: 64863.8, 0.00924775/step, 11.096 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45680500 1882.9776 10447.8345 6894.9312 86.3382 -81165.2992 521.9007 0.0000 0.0000 24273.5312 -37057.7856 308.4712 -61331.3168 -36882.6702 309.8494 143.6864 186.3617 351057.0230 -18.3519 -19.4348 LDB: ============= START OF LOAD BALANCING ============== 64870 LDB: ============== END OF LOAD BALANCING =============== 64870 LDB: =============== DONE WITH MIGRATION ================ 64870 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64870.4 LDB: Largest compute 666 load 0.043395 is 13.2% of average load 0.328357 LDB: Average compute 0.011226 is 3.4% of average load 0.328357 LDB: TIME 64870.4 LOAD: AVG 0.328357 MAX 0.356113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64870.4 LOAD: AVG 0.328357 MAX 0.356113 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64870.4 LOAD: AVG 0.328357 MAX 0.346021 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64870.4 LDB: =============== DONE WITH MIGRATION ================ 64870.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45681000 0.936796 57.4092 -96.6608 57.4092 -546.716 200.121 -96.6608 200.121 -230.816 GPRESSURE: 45681000 -128.426 264.741 -109.064 25.3379 -557.335 194.627 11.9141 167.438 -38.6488 PRESSAVG: 45681000 -33.0799 8.77061 -19.8263 8.77061 34.9275 75.3917 -19.8263 75.3917 -5.30668 GPRESSAVG: 45681000 -33.3415 10.881 -20.3124 6.23014 36.4053 73.4416 -21.0507 73.7384 -5.08629 TIMING: 45681000 CPU: 64868.5, 0.00926798/step Wall: 64868.5, 0.00926798/step, 11.119 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45681000 2021.3431 10404.6869 6860.5589 85.9510 -81164.4955 552.1678 0.0000 0.0000 24384.8802 -36854.9077 309.8862 -61239.7879 -36678.8840 309.9149 -258.8650 -241.4700 349730.7207 -1.1530 -0.6742 PRESSURE: 45681500 -111.572 -62.6446 162.561 -62.6446 135.913 262.44 162.561 262.44 1046.34 GPRESSURE: 45681500 18.9995 157.074 183.073 -69.562 179.96 262.682 195.71 274.499 987.433 PRESSAVG: 45681500 -105.411 12.7332 -13.1803 12.7332 35.1865 2.41926 -13.1803 2.41926 36.2984 GPRESSAVG: 45681500 -104.255 11.4289 -12.9213 12.5543 37.07 2.35457 -13.1243 1.7703 35.4283 TIMING: 45681500 CPU: 64873.1, 0.00918461/step Wall: 64873.1, 0.00918461/step, 11.0177 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45681500 1931.5326 10450.4063 6867.1485 81.0732 -81021.3075 429.0448 0.0000 0.0000 24358.0815 -36904.0207 309.5457 -61262.1023 -36718.2575 310.8610 356.8940 395.4640 349165.2549 -11.3087 -10.5855 PRESSURE: 45682000 266.634 -114.775 -122.974 -114.775 585.097 -140.585 -122.974 -140.585 300.686 GPRESSURE: 45682000 221.994 -344.239 -127.626 -80.791 634.07 -79.4259 -96.2761 -302.111 410.091 PRESSAVG: 45682000 -43.2393 -32.1077 4.50329 -32.1077 23.8731 46.8505 4.50329 46.8505 18.4047 GPRESSAVG: 45682000 -42.4982 -32.5219 2.96813 -31.659 25.3019 47.0986 5.84028 43.0515 18.2334 TIMING: 45682000 CPU: 64877.7, 0.00920295/step Wall: 64877.7, 0.00920295/step, 11.0384 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45682000 1864.1477 10337.1544 6865.7744 93.3642 -81537.6841 737.6246 0.0000 0.0000 24321.5468 -37318.0722 309.0814 -61639.6189 -37140.6800 309.2405 384.1391 422.0517 348990.3482 -0.3205 0.3457 PRESSURE: 45682500 -93.3133 -334.501 -66.7778 -334.501 -445.285 -207.434 -66.7778 -207.434 -39.9734 GPRESSURE: 45682500 -24.9714 -215.611 -148.637 -250.56 -477.311 -72.4107 61.1802 -307.509 -25.2845 PRESSAVG: 45682500 -9.03843 -2.63244 -18.4939 -2.63244 -30.2966 10.2127 -18.4939 10.2127 -2.20497 GPRESSAVG: 45682500 -9.72078 -1.85438 -17.1718 -0.906047 -29.1583 7.60821 -17.9176 13.2902 -0.482087 TIMING: 45682500 CPU: 64882.3, 0.0091728/step Wall: 64882.3, 0.0091728/step, 11.001 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45682500 1933.3140 10402.4154 6881.5579 89.5624 -80993.2041 428.9513 0.0000 0.0000 24408.5555 -36848.8476 310.1871 -61257.4031 -36675.2127 309.9368 -192.8571 -175.8555 350389.6557 -13.8467 -13.1204 LDB: ============= START OF LOAD BALANCING ============== 64884.7 LDB: ============== END OF LOAD BALANCING =============== 64884.7 LDB: =============== DONE WITH MIGRATION ================ 64884.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64885.1 LDB: Largest compute 3083 load 0.045165 is 13.7% of average load 0.329531 LDB: Average compute 0.011217 is 3.4% of average load 0.329531 LDB: TIME 64885.1 LOAD: AVG 0.329531 MAX 0.350733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64885.1 LOAD: AVG 0.329531 MAX 0.350733 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64885.1 LOAD: AVG 0.329531 MAX 0.347182 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64885.1 LDB: =============== DONE WITH MIGRATION ================ 64885.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45683000 224.685 -81.0666 -56.113 -81.0666 11.2868 59.115 -56.113 59.115 175.069 GPRESSURE: 45683000 240.448 209.865 30.3041 -172.657 -27.7354 88.1698 26.7766 152.961 303.993 PRESSAVG: 45683000 26.8786 -8.11883 -37.0704 -8.11883 -0.927492 -32.9569 -37.0704 -32.9569 -10.4937 GPRESSAVG: 45683000 27.2774 -6.88393 -34.4093 -10.7122 -0.256791 -33.3879 -39.2017 -34.5871 -10.8236 TIMING: 45683000 CPU: 64886.9, 0.00921224/step Wall: 64886.9, 0.00921225/step, 11.047 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45683000 1925.3194 10480.7965 6824.5952 81.0048 -81233.3543 540.0885 0.0000 0.0000 24413.6297 -36967.9201 310.2516 -61381.5498 -36793.9412 310.8591 137.0137 172.2351 349857.1699 5.1525 5.3990 PRESSURE: 45683500 -436.541 -158.262 64.4391 -158.262 -280.229 -83.8296 64.4391 -83.8296 -209.243 GPRESSURE: 45683500 -483.56 -230.429 -35.8819 -74.3928 -218.905 -208.664 60.4179 -76.3569 -175.639 PRESSAVG: 45683500 8.09204 0.0484069 8.19535 0.0484069 -5.30674 -1.75639 8.19535 -1.75639 6.24623 GPRESSAVG: 45683500 7.96302 -2.14936 6.67369 2.28753 -7.21347 -0.196385 7.1833 -1.07729 5.2617 TIMING: 45683500 CPU: 64891.5, 0.00923047/step Wall: 64891.5, 0.00923047/step, 11.0676 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45683500 1903.0172 10358.7851 6862.5488 86.9278 -81172.8871 378.3162 0.0000 0.0000 24455.3584 -37127.9335 310.7819 -61583.2919 -36944.5565 310.0842 -308.6709 -292.7017 350484.7661 3.0105 2.0037 PRESSURE: 45684000 74.6231 -128.307 -11.3005 -128.307 -365.765 24.1658 -11.3005 24.1658 -32.9038 GPRESSURE: 45684000 158.497 -284.132 353.307 -131.158 -332.94 23.534 -206.194 247.448 -96.284 PRESSAVG: 45684000 -22.8975 -32.9021 -16.7532 -32.9021 10.8228 7.36169 -16.7532 7.36169 -10.4354 GPRESSAVG: 45684000 -21.8353 -31.9289 -16.2641 -34.4163 10.7611 9.21141 -14.9285 8.7541 -12.049 TIMING: 45684000 CPU: 64896.1, 0.00923464/step Wall: 64896.1, 0.00923464/step, 11.0713 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45684000 1909.4120 10388.3594 6891.3861 105.3989 -81535.4584 769.6502 0.0000 0.0000 24281.1926 -37190.0591 308.5686 -61471.2517 -37011.6604 310.2486 -108.0153 -90.2423 350263.3907 -7.5034 -7.7077 LDB: ============= START OF LOAD BALANCING ============== 64899.5 LDB: ============== END OF LOAD BALANCING =============== 64899.5 LDB: =============== DONE WITH MIGRATION ================ 64899.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64899.9 LDB: Largest compute 666 load 0.042144 is 12.8% of average load 0.328219 LDB: Average compute 0.011202 is 3.4% of average load 0.328219 LDB: TIME 64899.9 LOAD: AVG 0.328219 MAX 0.35666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64899.9 LOAD: AVG 0.328219 MAX 0.35666 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64899.9 LOAD: AVG 0.328219 MAX 0.344979 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64899.9 LDB: =============== DONE WITH MIGRATION ================ 64899.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45684500 -137.324 -628.17 68.9942 -628.17 32.9354 120.382 68.9942 120.382 543.477 GPRESSURE: 45684500 -220.443 -450.37 35.4228 -640.908 24.9222 78.1469 105.531 226.612 675.006 PRESSAVG: 45684500 -1.53994 -64.213 45.3772 -64.213 3.11388 -13.307 45.3772 -13.307 1.63437 GPRESSAVG: 45684500 -2.01247 -64.1679 45.137 -63.1434 5.0388 -13.8774 47.3349 -12.3137 2.37808 TIMING: 45684500 CPU: 64900.7, 0.00922235/step Wall: 64900.7, 0.00922235/step, 11.0553 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45684500 1907.7538 10477.3398 6931.5888 88.9888 -81389.5787 594.0598 0.0000 0.0000 24453.7530 -36936.0948 310.7615 -61389.8479 -36765.6021 311.0529 146.3625 159.8284 349906.9079 1.0694 1.8015 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 -612.868 -19.9233 250.277 -19.9233 -159.486 178.052 250.277 178.052 -211.825 GPRESSURE: 45685000 -532.994 -148.965 85.4238 -125.398 -227.959 166.438 255.438 126.133 -183.251 PRESSAVG: 45685000 14.2181 -22.6021 40.8709 -22.6021 19.5542 15.3172 40.8709 15.3172 0.740043 GPRESSAVG: 45685000 15.9867 -22.6092 41.1349 -21.6216 18.0643 15.9306 40.224 15.5705 0.605218 TIMING: 45685000 CPU: 64905.4, 0.00934306/step Wall: 64905.4, 0.00934306/step, 11.1987 hours remaining, 3914.324219 MB of memory 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 1911.9951 10560.9390 6900.3940 91.7841 -81367.4251 556.5650 0.0000 0.0000 24444.4288 -36901.3192 310.6430 -61345.7480 -36724.6630 310.9502 -328.0597 -314.7347 349848.9613 11.5041 11.5521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45685000 PRESSURE: 45685500 149.548 -406.869 242.015 -406.869 -668.812 -104.508 242.015 -104.508 -359.643 GPRESSURE: 45685500 210.219 -498.035 145.125 -314.203 -536.694 -102.328 247.8 -52.2049 -418.447 PRESSAVG: 45685500 -43.577 33.2854 -3.86886 33.2854 -20.5195 32.2365 -3.86886 32.2365 40.1166 GPRESSAVG: 45685500 -42.9809 33.2158 -4.73548 33.3854 -20.7348 33.1843 -1.92174 29.433 38.617 TIMING: 45685500 CPU: 64910, 0.00926049/step Wall: 64910, 0.00926049/step, 11.0984 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45685500 1946.2378 10466.3709 6889.0707 101.5510 -81638.8465 683.4042 0.0000 0.0000 24595.4088 -36956.8030 312.5617 -61552.2119 -36782.7303 310.9628 -292.9689 -248.3073 348745.9549 -7.9933 -8.3662 LDB: ============= START OF LOAD BALANCING ============== 64914.3 LDB: ============== END OF LOAD BALANCING =============== 64914.3 LDB: =============== DONE WITH MIGRATION ================ 64914.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64914.7 LDB: Largest compute 3083 load 0.043988 is 13.3% of average load 0.330042 LDB: Average compute 0.011261 is 3.4% of average load 0.330042 LDB: TIME 64914.7 LOAD: AVG 0.330042 MAX 0.357139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64914.7 LOAD: AVG 0.330042 MAX 0.357139 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64914.7 LOAD: AVG 0.330042 MAX 0.347271 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64914.7 LDB: =============== DONE WITH MIGRATION ================ 64914.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45686000 -372.528 198.969 187.977 198.969 -336.097 -270.853 187.977 -270.853 407.651 GPRESSURE: 45686000 -481.307 149.791 70.5322 167.711 -228.565 -274.523 190.138 -362.953 493.073 PRESSAVG: 45686000 -28.6888 9.27796 -14.7775 9.27796 -38.1537 28.6229 -14.7775 28.6229 -13.6545 GPRESSAVG: 45686000 -29.6773 7.63088 -12.6043 8.40612 -37.9854 26.8752 -17.209 26.6005 -12.9176 TIMING: 45686000 CPU: 64914.7, 0.00930728/step Wall: 64914.7, 0.00930728/step, 11.1532 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45686000 1900.1881 10480.6465 6869.3406 94.3648 -81184.6642 553.3751 0.0000 0.0000 24367.8187 -36918.9303 309.6694 -61286.7490 -36741.7294 311.1801 -100.3247 -72.2661 351666.0769 -26.8323 -26.8601 PRESSURE: 45686500 76.7891 63.8508 -33.4118 63.8508 437.767 -147.202 -33.4118 -147.202 940.372 GPRESSURE: 45686500 122.049 140.099 -188.742 -81.7073 407.287 -102.15 -117.594 -284.037 942.792 PRESSAVG: 45686500 24.0696 92.773 -22.7057 92.773 43.9811 -16.7426 -22.7057 -16.7426 -3.27099 GPRESSAVG: 45686500 23.8288 92.544 -24.4626 92.18 44.2102 -17.0076 -22.4423 -15.3872 -1.55076 TIMING: 45686500 CPU: 64919.3, 0.00925109/step Wall: 64919.3, 0.00925109/step, 11.0846 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45686500 1879.4576 10419.8353 6928.7259 86.8208 -81641.9566 837.3601 0.0000 0.0000 24401.2343 -37088.5227 310.0941 -61489.7569 -36908.9797 310.1947 484.9758 490.7093 349139.6176 21.5933 22.1627 PRESSURE: 45687000 -120.507 232.277 -133.064 232.277 -338.607 -16.2163 -133.064 -16.2163 -428.858 GPRESSURE: 45687000 -25.7578 233.73 -249.25 407.537 -258 -2.71724 -121.173 74.6858 -487.826 PRESSAVG: 45687000 -19.095 52.234 -44.4819 52.234 46.2552 -11.9024 -44.4819 -11.9024 -13.9798 GPRESSAVG: 45687000 -19.0952 51.8833 -43.5943 52.9697 46.5887 -12.7647 -45.1056 -10.751 -15.1871 TIMING: 45687000 CPU: 64923.9, 0.00923822/step Wall: 64923.9, 0.00923821/step, 11.0679 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45687000 1892.6494 10343.8757 6887.1901 91.3416 -81361.3129 601.5938 0.0000 0.0000 24572.9522 -36971.7102 312.2763 -61544.6623 -36785.6132 310.6571 -295.9903 -257.1945 350277.3909 4.3934 4.1021 LDB: ============= START OF LOAD BALANCING ============== 64929.1 LDB: ============== END OF LOAD BALANCING =============== 64929.1 LDB: =============== DONE WITH MIGRATION ================ 64929.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64929.5 LDB: Largest compute 454 load 0.042922 is 13.0% of average load 0.330244 LDB: Average compute 0.011278 is 3.4% of average load 0.330244 LDB: TIME 64929.5 LOAD: AVG 0.330244 MAX 0.356081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64929.5 LOAD: AVG 0.330244 MAX 0.356081 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64929.5 LOAD: AVG 0.330244 MAX 0.348117 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64929.5 LDB: =============== DONE WITH MIGRATION ================ 64929.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45687500 -415.987 44.1304 -224.337 44.1304 -377.683 105.654 -224.337 105.654 438.379 GPRESSURE: 45687500 -276.931 -70.868 -115.137 67.5745 -320.003 152.517 -270.146 218.088 288.665 PRESSAVG: 45687500 6.0674 62.3996 5.65145 62.3996 10.4724 7.57754 5.65145 7.57754 1.96818 GPRESSAVG: 45687500 6.68081 61.5111 7.7536 62.0354 11.313 8.76532 5.42098 6.44774 2.03268 TIMING: 45687500 CPU: 64928.6, 0.00929351/step Wall: 64928.6, 0.00929351/step, 11.1328 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45687500 1930.8538 10514.5503 6878.1118 89.6418 -81237.1015 551.4314 0.0000 0.0000 24451.3104 -36821.2020 310.7304 -61272.5124 -36644.9624 311.1153 -118.4304 -102.7561 350068.8551 6.1693 6.6755 PRESSURE: 45688000 266.019 111.016 -168.84 111.016 474.884 -175.977 -168.84 -175.977 -549.221 GPRESSURE: 45688000 250.88 174.47 -187.511 153.387 407.879 -116.303 -214.149 -32.1591 -417.481 PRESSAVG: 45688000 16.0027 64.657 35.1073 64.657 -53.7132 -24.4624 35.1073 -24.4624 15.051 GPRESSAVG: 45688000 18.0309 64.6805 34.3751 64.7183 -54.5058 -26.1453 35.7114 -24.7607 15.9945 TIMING: 45688000 CPU: 64933.2, 0.00933445/step Wall: 64933.2, 0.00933445/step, 11.1806 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45688000 1874.6577 10425.7125 6930.1135 85.3469 -81388.0269 581.9968 0.0000 0.0000 24231.8314 -37258.3681 307.9413 -61490.1996 -37089.2499 311.0135 63.8941 80.4260 351525.2375 -7.5531 -6.8268 PRESSURE: 45688500 426.626 -5.34329 359.571 -5.34329 -446.929 113.976 359.571 113.976 448.761 GPRESSURE: 45688500 288.892 67.7372 440.586 -28.0131 -274.688 232.006 381.407 101.995 443.026 PRESSAVG: 45688500 28.9289 46.1805 -6.51621 46.1805 -20.4921 -2.10172 -6.51621 -2.10172 3.77839 GPRESSAVG: 45688500 25.8163 45.6066 -7.61702 45.3711 -20.0926 -1.70207 -8.9153 -2.05028 2.92881 TIMING: 45688500 CPU: 64937.9, 0.00934091/step Wall: 64937.9, 0.0093409/step, 11.187 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45688500 1925.6820 10374.8826 6883.7465 87.7242 -81486.0179 677.7602 0.0000 0.0000 24659.7696 -36876.4528 313.3796 -61536.2225 -36695.2540 310.3552 142.8192 152.4097 350026.2013 4.0717 2.8842 LDB: ============= START OF LOAD BALANCING ============== 64944.1 LDB: ============== END OF LOAD BALANCING =============== 64944.1 LDB: =============== DONE WITH MIGRATION ================ 64944.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64944.4 LDB: Largest compute 656 load 0.041782 is 12.7% of average load 0.329168 LDB: Average compute 0.011232 is 3.4% of average load 0.329168 LDB: TIME 64944.4 LOAD: AVG 0.329168 MAX 0.354476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64944.4 LOAD: AVG 0.329168 MAX 0.354476 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64944.4 LOAD: AVG 0.329168 MAX 0.346642 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64944.4 LDB: =============== DONE WITH MIGRATION ================ 64944.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45689000 350.584 -202.554 6.25169 -202.554 176.393 246.472 6.25169 246.472 103.471 GPRESSURE: 45689000 393.88 -238.93 -174.273 11.4057 245.005 283.532 -137.95 175.102 34.5135 PRESSAVG: 45689000 53.3553 41.7827 -27.9607 41.7827 -54.8009 30.6351 -27.9607 30.6351 15.8087 GPRESSAVG: 45689000 53.4285 41.2427 -27.2524 42.2223 -54.5818 28.8753 -29.8889 30.5773 13.9302 TIMING: 45689000 CPU: 64942.5, 0.00928402/step Wall: 64942.5, 0.00928402/step, 11.1176 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45689000 1874.1484 10435.2308 6892.7273 85.4734 -81516.1019 683.7561 0.0000 0.0000 24641.2278 -36903.5381 313.1439 -61544.7659 -36724.7308 310.5041 210.1492 224.4660 350204.8880 4.7877 4.2590 PRESSURE: 45689500 -175.359 245.172 -245.235 245.172 -88.0655 -117.017 -245.235 -117.017 -47.5856 GPRESSURE: 45689500 -49.1303 313.697 -185.175 168.53 18.2179 -238.353 -146.87 -122.256 -125.565 PRESSAVG: 45689500 23.3685 3.67349 37.1134 3.67349 -12.7899 16.5097 37.1134 16.5097 -22.2866 GPRESSAVG: 45689500 23.4915 4.34915 36.4906 2.28851 -12.3244 16.1154 37.9087 16.034 -23.9114 TIMING: 45689500 CPU: 64947.1, 0.00922069/step Wall: 64947.1, 0.00922069/step, 11.0405 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45689500 1911.4915 10454.7731 6931.2940 102.4884 -81399.2584 573.1948 0.0000 0.0000 24459.5684 -36966.4483 310.8354 -61426.0166 -36793.7973 311.2721 -103.6699 -52.1591 350940.8178 -3.9027 -4.2481 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 317.991 -182.733 -121.741 -182.733 825.311 -7.15238 -121.741 -7.15238 -478.748 GPRESSURE: 45690000 259.673 -171.251 -105.202 -72.612 853.478 53.0511 -135.644 -37.7086 -353.009 PRESSAVG: 45690000 11.5966 28.137 -15.6227 28.137 -87.0627 51.4639 -15.6227 51.4639 -3.26537 GPRESSAVG: 45690000 11.7437 27.1832 -15.2974 28.881 -87.2312 51.9511 -13.8591 48.9828 -3.05075 TIMING: 45690000 CPU: 64951.8, 0.00927684/step Wall: 64951.8, 0.00927684/step, 11.1064 hours remaining, 3914.324219 MB of memory 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 1875.3237 10595.8694 6880.5694 88.2601 -81668.8058 749.7937 0.0000 0.0000 24559.5012 -36919.4883 312.1053 -61478.9894 -36744.3781 311.2316 221.5182 253.3805 350120.0002 -26.2438 -26.1794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45690000 PRESSURE: 45690500 77.4397 98.0032 -209.87 98.0032 204.51 235.194 -209.87 235.194 46.315 GPRESSURE: 45690500 369.194 292.84 -163.128 -92.0764 128.125 274.749 -63.8908 409.502 -119.835 PRESSAVG: 45690500 36.6914 -7.52206 15.0944 -7.52206 -25.2927 43.4621 15.0944 43.4621 -3.86727 GPRESSAVG: 45690500 37.8556 -8.17932 16.8124 -8.35233 -24.4406 42.8896 15.6135 45.8013 -2.83242 TIMING: 45690500 CPU: 64956.4, 0.00927561/step Wall: 64956.4, 0.00927561/step, 11.1037 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45690500 1880.1488 10490.9979 6905.8370 92.0844 -81605.3116 673.1717 0.0000 0.0000 24605.1948 -36957.8770 312.6860 -61563.0718 -36775.9318 311.0828 109.4216 125.8281 351388.9114 2.5105 3.5275 LDB: ============= START OF LOAD BALANCING ============== 64958.9 LDB: ============== END OF LOAD BALANCING =============== 64958.9 LDB: =============== DONE WITH MIGRATION ================ 64958.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64959.3 LDB: Largest compute 3083 load 0.045627 is 13.8% of average load 0.329837 LDB: Average compute 0.011231 is 3.4% of average load 0.329837 LDB: TIME 64959.3 LOAD: AVG 0.329837 MAX 0.356489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64959.3 LOAD: AVG 0.329837 MAX 0.356489 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64959.3 LOAD: AVG 0.329837 MAX 0.346942 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64959.3 LDB: =============== DONE WITH MIGRATION ================ 64959.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45691000 -355.243 -59.026 87.085 -59.026 -270.402 -473.19 87.085 -473.19 77.9206 GPRESSURE: 45691000 -260.933 63.775 37.442 25.2879 -246.68 -474.014 52.0281 -323.913 30.0505 PRESSAVG: 45691000 9.92794 -4.71935 -1.27894 -4.71935 -23.7348 -22.0253 -1.27894 -22.0253 13.592 GPRESSAVG: 45691000 9.51418 -3.9568 -1.85342 -4.50928 -22.1648 -22.0256 -0.903429 -21.7931 12.7692 TIMING: 45691000 CPU: 64961.1, 0.00926937/step Wall: 64961.1, 0.00926937/step, 11.0949 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45691000 1957.7420 10418.9951 6914.6823 95.1441 -81142.2135 398.5593 0.0000 0.0000 24484.2684 -36872.8224 311.1493 -61357.0908 -36692.2281 311.3762 -182.5748 -159.1874 351492.1295 -0.0716 0.0395 PRESSURE: 45691500 -360.97 201.316 -31.8083 201.316 -587.824 -206.814 -31.8083 -206.814 -356.878 GPRESSURE: 45691500 -345.074 69.864 -64.104 -7.07389 -570.753 77.4427 -70.6742 -81.5774 -312.188 PRESSAVG: 45691500 -22.1394 15.4077 1.767 15.4077 10.3566 17.5968 1.767 17.5968 2.65326 GPRESSAVG: 45691500 -23.8085 14.4734 2.25663 15.2591 9.91748 17.7668 0.675185 19.0879 4.08523 TIMING: 45691500 CPU: 64965.7, 0.00926763/step Wall: 64965.7, 0.00926763/step, 11.0916 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45691500 1893.3693 10676.0330 6889.6257 82.8751 -81047.8171 340.0537 0.0000 0.0000 24388.0751 -36777.7851 309.9268 -61165.8602 -36593.8702 310.7079 -435.2240 -409.3382 351489.8456 -3.0432 -3.2686 PRESSURE: 45692000 220.337 17.232 186.397 17.232 -49.7387 -5.51317 186.397 -5.51317 -391.275 GPRESSURE: 45692000 247.521 147.798 124.691 -39.6878 -32.954 -162.925 261.623 6.87943 -389.234 PRESSAVG: 45692000 12.7031 44.131 44.3087 44.131 -2.53044 14.4467 44.3087 14.4467 -15.2521 GPRESSAVG: 45692000 11.3958 46.7832 45.5078 43.2238 -1.11323 13.8023 44.9529 11.2593 -15.5941 TIMING: 45692000 CPU: 64970.3, 0.00920937/step Wall: 64970.3, 0.00920937/step, 11.0205 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45692000 1950.4320 10412.6596 6878.1788 89.2121 -81464.2710 667.4861 0.0000 0.0000 24526.7708 -36939.5317 311.6894 -61466.3025 -36752.9632 311.0843 -73.5589 -58.2223 350950.8276 -1.6931 -1.7705 LDB: ============= START OF LOAD BALANCING ============== 64973.7 LDB: ============== END OF LOAD BALANCING =============== 64973.7 LDB: =============== DONE WITH MIGRATION ================ 64973.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64974.1 LDB: Largest compute 3084 load 0.044048 is 13.5% of average load 0.327112 LDB: Average compute 0.011205 is 3.4% of average load 0.327112 LDB: TIME 64974.1 LOAD: AVG 0.327112 MAX 0.351882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64974.1 LOAD: AVG 0.327112 MAX 0.351882 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64974.1 LOAD: AVG 0.327112 MAX 0.344512 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64974.1 LDB: =============== DONE WITH MIGRATION ================ 64974.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45692500 -560.628 204.164 -136.495 204.164 499.234 -164.551 -136.495 -164.551 -128.81 GPRESSURE: 45692500 -481.337 226.469 -211.189 285.122 445.873 -18.5008 77.336 -271.794 -73.5631 PRESSAVG: 45692500 44.1752 -5.71096 40.2871 -5.71096 44.9341 -24.3316 40.2871 -24.3316 62.3391 GPRESSAVG: 45692500 45.4591 -5.27948 38.8067 -3.7803 44.1623 -23.9072 41.9939 -24.9601 61.4568 TIMING: 45692500 CPU: 64974.9, 0.00926313/step Wall: 64974.9, 0.00926313/step, 11.0836 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45692500 1876.1078 10534.6291 6923.3203 92.9080 -81533.1494 586.7185 0.0000 0.0000 24455.7308 -37063.7349 310.7866 -61519.4657 -36888.9649 310.6438 -63.4016 -36.3422 350069.2889 50.4828 50.3594 PRESSURE: 45693000 270.233 460.119 -292.099 460.119 348.803 115.558 -292.099 115.558 407.82 GPRESSURE: 45693000 314.103 428.585 -117.624 156.253 274.158 358.934 -293.568 19.5949 450.998 PRESSAVG: 45693000 58.1461 9.7646 25.0829 9.7646 -17.8131 7.61051 25.0829 7.61051 11.9421 GPRESSAVG: 45693000 58.8769 10.9031 25.2689 8.29261 -17.6142 9.83723 25.695 5.71252 13.8095 TIMING: 45693000 CPU: 64979.6, 0.00924602/step Wall: 64979.6, 0.00924602/step, 11.0618 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45693000 1836.7109 10405.0409 6845.2490 99.0125 -81245.5706 606.5626 0.0000 0.0000 24488.6826 -36964.3121 311.2054 -61452.9947 -36774.7125 310.1257 342.2852 346.4198 349734.7742 17.4251 18.3574 PRESSURE: 45693500 799.771 45.896 -130.539 45.896 -576.574 -198.675 -130.539 -198.675 15.4341 GPRESSURE: 45693500 742.669 75.6238 -87.3529 81.909 -458.019 -142.468 41.0281 -30.5871 54.1562 PRESSAVG: 45693500 94.3388 30.1835 -17.5153 30.1835 -11.3899 26.9749 -17.5153 26.9749 16.2329 GPRESSAVG: 45693500 92.3982 31.9094 -17.0578 29.1437 -12.2918 26.3482 -16.8573 29.4851 16.0756 TIMING: 45693500 CPU: 64984.2, 0.0092405/step Wall: 64984.2, 0.0092405/step, 11.054 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45693500 1873.0770 10459.9291 6908.5779 90.4987 -81027.5723 493.1686 0.0000 0.0000 24384.6533 -36817.6677 309.8833 -61202.3210 -36638.0104 310.9669 79.5437 112.9354 351193.5281 33.0606 32.0606 LDB: ============= START OF LOAD BALANCING ============== 64988.5 LDB: ============== END OF LOAD BALANCING =============== 64988.5 LDB: =============== DONE WITH MIGRATION ================ 64988.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64988.9 LDB: Largest compute 666 load 0.041869 is 12.7% of average load 0.328602 LDB: Average compute 0.011247 is 3.4% of average load 0.328602 LDB: TIME 64988.9 LOAD: AVG 0.328602 MAX 0.362272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 64988.9 LOAD: AVG 0.328602 MAX 0.362272 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 64988.9 LOAD: AVG 0.328602 MAX 0.346442 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 64988.9 LDB: =============== DONE WITH MIGRATION ================ 64988.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45694000 -104.184 -29.2625 244.149 -29.2625 61.1218 66.231 244.149 66.231 -304.53 GPRESSURE: 45694000 -77.7767 -64.4035 240.575 -137.742 58.8203 17.951 257.778 -80.585 -266.564 PRESSAVG: 45694000 25.5811 -34.0738 -35.5501 -34.0738 -64.9297 42.3227 -35.5501 42.3227 24.5963 GPRESSAVG: 45694000 25.711 -34.9677 -37.4227 -32.0859 -65.9901 41.0959 -37.245 40.9047 26.1899 TIMING: 45694000 CPU: 64988.8, 0.00928842/step Wall: 64988.8, 0.00928842/step, 11.11 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45694000 1953.4950 10358.7503 6893.1683 85.9237 -81518.8486 573.5144 0.0000 0.0000 24360.8312 -37293.1656 309.5806 -61653.9969 -37117.8810 310.1030 -115.8640 -95.1733 350229.6583 -4.9174 -4.6964 PRESSURE: 45694500 -37.9841 119.429 -9.69315 119.429 -190.402 -207.014 -9.69315 -207.014 -179.208 GPRESSURE: 45694500 -153.588 199.693 -124.825 -74.6206 -152.64 -200.1 42.4413 -172.429 -31.803 PRESSAVG: 45694500 51.7913 16.4282 -17.421 16.4282 -19.1272 52.9436 -17.421 52.9436 17.002 GPRESSAVG: 45694500 51.7808 14.9679 -15.9005 16.6166 -17.4801 56.1163 -16.9143 51.9743 16.4941 TIMING: 45694500 CPU: 64993.4, 0.00924801/step Wall: 64993.4, 0.00924801/step, 11.0604 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45694500 1960.5612 10597.7629 6892.6628 86.2294 -81617.0728 662.5139 0.0000 0.0000 24409.1686 -37008.1740 310.1949 -61417.3426 -36835.9906 309.3477 -135.8645 -112.6771 349795.0510 16.5554 16.9316 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 188.712 -249.553 106.898 -249.553 449.793 -37.0359 106.898 -37.0359 -38.9393 GPRESSURE: 45695000 92.5647 -117.678 151.058 -218.086 407.858 -111.128 185.181 -82.936 163.696 PRESSAVG: 45695000 -20.9458 33.622 -53.0996 33.622 -2.25191 -18.4933 -53.0996 -18.4933 -14.6419 GPRESSAVG: 45695000 -23.2291 34.3384 -52.4917 32.9919 -1.54557 -21.0237 -52.3911 -18.6527 -15.1771 TIMING: 45695000 CPU: 64998.1, 0.00928411/step Wall: 64998.1, 0.00928411/step, 11.1023 hours remaining, 3914.324219 MB of memory 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 1909.6099 10416.3305 6853.7034 77.2871 -81570.6977 757.9887 0.0000 0.0000 24242.3130 -37313.4651 308.0745 -61555.7781 -37135.1530 310.2724 199.8553 221.3728 350005.0751 -12.6132 -13.3173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45695000 LDB: ============= START OF LOAD BALANCING ============== 65003.3 LDB: ============== END OF LOAD BALANCING =============== 65003.3 LDB: =============== DONE WITH MIGRATION ================ 65003.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65003.7 LDB: Largest compute 3083 load 0.045262 is 13.8% of average load 0.328972 LDB: Average compute 0.011231 is 3.4% of average load 0.328972 LDB: TIME 65003.7 LOAD: AVG 0.328972 MAX 0.350801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65003.7 LOAD: AVG 0.328972 MAX 0.350801 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65003.7 LOAD: AVG 0.328972 MAX 0.346812 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65003.7 LDB: =============== DONE WITH MIGRATION ================ 65003.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45695500 -400.12 -80.8336 167.254 -80.8336 -238.083 163.795 167.254 163.795 -211.824 GPRESSURE: 45695500 -322.326 -218.736 18.8978 -67.4901 -331.772 125.324 266.661 91.6026 -171.498 PRESSAVG: 45695500 42.1086 -8.47332 16.0752 -8.47332 6.44351 -34.743 16.0752 -34.743 14.0357 GPRESSAVG: 45695500 43.0673 -9.13347 16.034 -8.44387 6.6261 -33.2317 14.9978 -32.3415 13.3635 TIMING: 45695500 CPU: 65002.7, 0.00924963/step Wall: 65002.7, 0.00924963/step, 11.0597 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45695500 1885.4849 10453.7851 6955.7175 95.2192 -81229.5431 473.1788 0.0000 0.0000 24309.2935 -37056.8640 308.9257 -61366.1575 -36873.6160 309.4422 -283.3424 -275.1988 351404.0761 20.8626 21.0190 PRESSURE: 45696000 -644.834 -263.975 -62.894 -263.975 -425.702 47.1682 -62.894 47.1682 -174.899 GPRESSURE: 45696000 -687.926 -252.956 -116.302 -219.65 -377.486 33.7779 -66.447 130.956 -163.291 PRESSAVG: 45696000 -63.0164 -95.8477 -23.0933 -95.8477 43.897 33.9726 -23.0933 33.9726 3.71795 GPRESSAVG: 45696000 -61.2731 -94.6686 -23.4606 -94.6146 45.1199 33.3266 -23.1352 32.4976 1.95242 TIMING: 45696000 CPU: 65007.3, 0.00918026/step Wall: 65007.3, 0.00918026/step, 10.9755 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45696000 1861.0997 10502.6925 6900.4628 92.7919 -81136.1513 292.3024 0.0000 0.0000 24434.5291 -37052.2728 310.5172 -61486.8019 -36874.5557 309.7192 -415.1450 -409.5677 351254.1693 -5.1338 -4.7336 PRESSURE: 45696500 -49.1067 90.1231 185.214 90.1231 792.84 -190.247 185.214 -190.247 -254.314 GPRESSURE: 45696500 -2.83596 123.386 186.261 -90.9252 644.632 -25.3578 209.314 -115.364 -150.464 PRESSAVG: 45696500 -41.9335 3.38461 4.36859 3.38461 3.47405 -34.0411 4.36859 -34.0411 -8.4139 GPRESSAVG: 45696500 -41.125 2.50766 5.21655 4.07494 2.91155 -35.6339 3.88788 -33.6433 -8.42052 TIMING: 45696500 CPU: 65011.9, 0.00922248/step Wall: 65011.9, 0.00922248/step, 11.0247 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45696500 1932.3441 10555.2468 6888.0198 99.5764 -81240.9837 662.2481 0.0000 0.0000 24387.1291 -36716.4193 309.9148 -61103.5485 -36541.1194 311.0071 163.1396 163.7771 350538.3624 -15.6245 -15.5447 LDB: ============= START OF LOAD BALANCING ============== 65018.1 LDB: ============== END OF LOAD BALANCING =============== 65018.1 LDB: =============== DONE WITH MIGRATION ================ 65018.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65018.4 LDB: Largest compute 666 load 0.044445 is 13.5% of average load 0.328649 LDB: Average compute 0.011212 is 3.4% of average load 0.328649 LDB: TIME 65018.4 LOAD: AVG 0.328649 MAX 0.357993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65018.4 LOAD: AVG 0.328649 MAX 0.357993 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65018.5 LOAD: AVG 0.328649 MAX 0.346467 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65018.5 LDB: =============== DONE WITH MIGRATION ================ 65018.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45697000 -664.699 192.66 -95.3786 192.66 -617.786 15.9797 -95.3786 15.9797 -91.0128 GPRESSURE: 45697000 -544.812 291.928 -116.395 87.6618 -597.443 89.0193 118.181 68.8521 -163.616 PRESSAVG: 45697000 -21.4218 37.6919 -31.8695 37.6919 32.8895 -1.58222 -31.8695 -1.58222 0.53447 GPRESSAVG: 45697000 -22.9048 36.9773 -31.7995 37.8254 34.5441 0.137416 -32.5775 0.515266 0.267523 TIMING: 45697000 CPU: 65016.6, 0.00928641/step Wall: 65016.6, 0.00928641/step, 11.0998 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45697000 1878.9336 10454.3509 6930.7462 95.5867 -81243.0967 486.2346 0.0000 0.0000 24359.6244 -37037.6204 309.5653 -61397.2448 -36858.1761 310.7008 -457.8326 -435.2901 350965.0274 4.0007 3.9689 PRESSURE: 45697500 98.6229 108.849 -304.492 108.849 378.884 -37.9606 -304.492 -37.9606 447.961 GPRESSURE: 45697500 251.465 4.06525 -312.205 210.527 305.559 -158.24 -298.584 -31.4653 417.945 PRESSAVG: 45697500 15.7267 83.4088 -55.0334 83.4088 -10.165 -19.5965 -55.0334 -19.5965 15.2351 GPRESSAVG: 45697500 16.0988 85.6467 -54.8491 82.954 -12.5933 -20.4361 -55.9941 -20.2222 18.4605 TIMING: 45697500 CPU: 65021.2, 0.00927852/step Wall: 65021.2, 0.00927852/step, 11.0891 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45697500 1852.7289 10503.7295 6877.0993 98.3606 -81363.0214 691.4505 0.0000 0.0000 24450.3418 -36889.3109 310.7181 -61339.6526 -36701.6422 310.2952 308.4892 324.9898 349147.7628 6.9323 7.3220 PRESSURE: 45698000 356.316 52.289 320.757 52.289 517.557 -272.851 320.757 -272.851 108.743 GPRESSURE: 45698000 464.802 -85.7868 327.946 -63.5744 527.185 -353.812 152.812 -237.109 103.171 PRESSAVG: 45698000 -19.5493 6.58932 -8.06403 6.58932 23.6847 -47.5916 -8.06403 -47.5916 39.3088 GPRESSAVG: 45698000 -20.1323 3.89817 -9.47 8.24509 24.4152 -48.5665 -7.69281 -48.8873 38.9927 TIMING: 45698000 CPU: 65025.8, 0.00930273/step Wall: 65025.8, 0.00930273/step, 11.1168 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45698000 1911.3789 10436.5394 6868.8050 86.7239 -81665.5584 875.9475 0.0000 0.0000 24419.8232 -37066.3404 310.3303 -61486.1636 -36886.6767 310.9428 327.5384 365.0526 350421.9086 14.4814 14.4252 PRESSURE: 45698500 -907.993 -168.673 106.61 -168.673 -341.331 80.0039 106.61 80.0039 5.55668 GPRESSURE: 45698500 -847.998 -364.113 -39.7408 36.4005 -363.109 -21.806 96.577 168.876 23.8889 PRESSAVG: 45698500 -25.0613 -8.25788 -1.97107 -8.25788 38.2213 -41.0347 -1.97107 -41.0347 -27.5753 GPRESSAVG: 45698500 -25.7266 -8.72391 -1.25546 -8.12858 36.9763 -41.8889 -1.54454 -41.0343 -28.6232 TIMING: 45698500 CPU: 65030.5, 0.0092625/step Wall: 65030.5, 0.0092625/step, 11.0674 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45698500 1889.0840 10416.2879 6925.3266 71.5578 -81273.0532 283.7910 0.0000 0.0000 24340.2598 -37346.7462 309.3192 -61687.0060 -37172.4010 309.2226 -414.5892 -395.7393 349337.2601 -4.8051 -5.7912 LDB: ============= START OF LOAD BALANCING ============== 65032.9 LDB: ============== END OF LOAD BALANCING =============== 65032.9 LDB: =============== DONE WITH MIGRATION ================ 65032.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65033.3 LDB: Largest compute 732 load 0.042657 is 12.9% of average load 0.329422 LDB: Average compute 0.011270 is 3.4% of average load 0.329422 LDB: TIME 65033.3 LOAD: AVG 0.329422 MAX 0.360705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65033.3 LOAD: AVG 0.329422 MAX 0.360705 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65033.3 LOAD: AVG 0.329422 MAX 0.346733 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65033.3 LDB: =============== DONE WITH MIGRATION ================ 65033.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45699000 -34.0585 67.8156 47.4242 67.8156 -74.4812 283.057 47.4242 283.057 1055.37 GPRESSURE: 45699000 -113.994 247.229 287.935 32.9991 67.7939 100.568 -63.5154 373.31 1027.55 PRESSAVG: 45699000 53.9945 34.1307 -20.6204 34.1307 -17.5908 16.729 -20.6204 16.729 -42.6169 GPRESSAVG: 45699000 54.4665 33.6182 -20.7121 33.4792 -17.4728 16.1508 -20.3111 15.4928 -40.899 TIMING: 45699000 CPU: 65035.1, 0.00933391/step Wall: 65035.1, 0.00933391/step, 11.1514 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45699000 1900.1909 10334.0772 6934.0350 79.6179 -81387.7144 640.6562 0.0000 0.0000 24254.2729 -37244.8643 308.2265 -61499.1372 -37074.8956 309.3592 315.6110 327.1169 349471.9216 -2.0710 -1.3018 PRESSURE: 45699500 -251.103 311.457 -2.1319 311.457 -6.27872 -128.263 -2.1319 -128.263 -441.831 GPRESSURE: 45699500 -205.084 361.333 35.7244 275.103 -32.6174 -128.971 17.6541 -147.27 -432.521 PRESSAVG: 45699500 14.1558 97.0344 -10.2389 97.0344 -90.0412 30.0695 -10.2389 30.0695 43.9982 GPRESSAVG: 45699500 15.82 96.93 -10.9001 96.4917 -90.2517 30.3778 -11.5756 29.6601 45.7267 TIMING: 45699500 CPU: 65039.8, 0.0092466/step Wall: 65039.8, 0.0092466/step, 11.0458 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45699500 1917.4885 10455.0000 6937.5380 86.6067 -81510.2580 605.4404 0.0000 0.0000 24423.6942 -37084.4902 310.3795 -61508.1843 -36903.2198 310.1214 -233.0709 -223.4074 351617.8127 -10.6291 -9.5683 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 -135.118 -62.3488 -406.303 -62.3488 23.5645 -138.003 -406.303 -138.003 89.2397 GPRESSURE: 45700000 -130.893 64.0344 -405.121 -231.066 62.3363 -297.987 -196.763 54.8696 130.19 PRESSAVG: 45700000 33.0736 31.7699 -1.62582 31.7699 -50.2086 -0.331481 -1.62582 -0.331481 37.3207 GPRESSAVG: 45700000 32.439 32.1209 -1.38332 31.9603 -49.1831 2.46058 0.00981596 0.221078 36.6576 TIMING: 45700000 CPU: 65044.4, 0.00930011/step Wall: 65044.4, 0.00930011/step, 11.1085 hours remaining, 3914.324219 MB of memory 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 1924.9336 10519.1445 6887.9797 100.3450 -81386.1443 663.3175 0.0000 0.0000 24236.1053 -37054.3187 307.9956 -61290.4240 -36876.9260 310.4809 -7.4381 20.5444 351183.7633 6.7286 6.6378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45700000 LDB: ============= START OF LOAD BALANCING ============== 65047.8 LDB: ============== END OF LOAD BALANCING =============== 65047.8 LDB: =============== DONE WITH MIGRATION ================ 65047.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65048.2 LDB: Largest compute 1382 load 0.043158 is 13.1% of average load 0.328939 LDB: Average compute 0.011230 is 3.4% of average load 0.328939 LDB: TIME 65048.2 LOAD: AVG 0.328939 MAX 0.359117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65048.2 LOAD: AVG 0.328939 MAX 0.359117 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65048.2 LOAD: AVG 0.328939 MAX 0.346521 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65048.2 LDB: =============== DONE WITH MIGRATION ================ 65048.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45700500 109.416 130.529 -44.6286 130.529 -110.223 136.485 -44.6286 136.485 -218.154 GPRESSURE: 45700500 131.47 110.637 -98.7685 68.7654 -95.3923 149.987 -188.002 116.941 -226.3 PRESSAVG: 45700500 44.3955 46.5061 -32.9746 46.5061 0.667206 42.6871 -32.9746 42.6871 28.5083 GPRESSAVG: 45700500 43.9704 45.306 -32.6964 45.8911 0.0202204 44.0129 -33.1074 44.1515 30.8265 TIMING: 45700500 CPU: 65049.1, 0.00932402/step Wall: 65049.1, 0.00932402/step, 11.1357 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45700500 1980.3631 10383.3147 6911.5792 81.0891 -81411.1911 760.8896 0.0000 0.0000 24368.9168 -36925.0385 309.6834 -61293.9553 -36748.3197 310.9390 -72.9870 -63.4075 350777.2106 24.5237 24.9390 PRESSURE: 45701000 -496.374 114.476 219.193 114.476 -670.085 351.349 219.193 351.349 66.0675 GPRESSURE: 45701000 -508.803 67.4368 106.015 126.363 -552.444 214.355 33.6517 205.847 54.9232 PRESSAVG: 45701000 -70.8519 20.4612 -39.668 20.4612 34.7884 33.6324 -39.668 33.6324 12.1751 GPRESSAVG: 45701000 -71.9581 21.7773 -38.9588 20.7743 34.8519 34.3647 -37.6588 34.6433 11.9607 TIMING: 45701000 CPU: 65053.7, 0.00924276/step Wall: 65053.7, 0.00924276/step, 11.0374 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45701000 1981.4517 10500.2894 6907.7837 87.3352 -81260.8538 410.7824 0.0000 0.0000 24196.5853 -37176.6261 307.4934 -61373.2114 -36984.2804 310.5787 -366.7973 -335.4410 351741.6303 -7.9628 -8.3819 PRESSURE: 45701500 -145.711 272.576 -229.834 272.576 228.616 -97.4882 -229.834 -97.4882 567.573 GPRESSURE: 45701500 214.825 174.666 -254.642 194.901 195.353 -142.354 -155.688 -146.762 368.97 PRESSAVG: 45701500 5.00947 22.5612 -13.4813 22.5612 41.948 -28.6177 -13.4813 -28.6177 -23.7108 GPRESSAVG: 45701500 4.39429 22.6484 -15.392 23.3896 41.7582 -28.8074 -14.6806 -29.336 -21.9692 TIMING: 45701500 CPU: 65058.3, 0.009242/step Wall: 65058.3, 0.009242/step, 11.0352 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45701500 1882.9927 10431.6516 6879.1885 106.5891 -81636.6334 573.1300 0.0000 0.0000 24360.4066 -37402.6748 309.5752 -61763.0815 -37221.5953 309.0557 216.8262 259.7157 347380.0107 7.7489 8.0611 LDB: ============= START OF LOAD BALANCING ============== 65062.6 LDB: ============== END OF LOAD BALANCING =============== 65062.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65062.6 LDB: ============= START OF LOAD BALANCING ============== 65063 LDB: Largest compute 3083 load 0.046379 is 14.0% of average load 0.330978 LDB: Average compute 0.011276 is 3.4% of average load 0.330978 LDB: TIME 65063 LOAD: AVG 0.330978 MAX 0.351747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65063 LOAD: AVG 0.330978 MAX 0.351747 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65063 LOAD: AVG 0.330978 MAX 0.348757 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65063 LDB: =============== DONE WITH MIGRATION ================ 65063 Info: useSync: 1 useProxySync: 0 PRESSURE: 45702000 -185.866 -368.013 22.4584 -368.013 -16.1871 90.6463 22.4584 90.6463 214.684 GPRESSURE: 45702000 -145.885 -455.033 -93.6195 -193.336 25.1586 109.232 0.0653728 -52.3333 174.516 PRESSAVG: 45702000 -35.9402 43.9374 -11.8805 43.9374 -25.1269 4.84464 -11.8805 4.84464 3.54312 GPRESSAVG: 45702000 -34.2283 42.9041 -9.73998 46.015 -23.753 6.42772 -10.6682 5.2989 3.18265 TIMING: 45702000 CPU: 65063, 0.00930026/step Wall: 65063, 0.00930026/step, 11.1035 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45702000 1889.3500 10433.5665 6863.0226 95.6148 -81781.2313 696.6624 0.0000 0.0000 24299.7527 -37503.2622 308.8044 -61803.0150 -37319.9907 308.4770 4.2104 17.9298 349394.3506 -19.1747 -18.2662 PRESSURE: 45702500 -133.096 100.029 302.802 100.029 264.094 -188.114 302.802 -188.114 -79.1078 GPRESSURE: 45702500 -74.7945 45.2171 268.555 83.7484 259.472 -247.555 284.088 -179.066 -43.068 PRESSAVG: 45702500 33.6505 48.5251 7.9372 48.5251 -15.0112 8.21433 7.9372 8.21433 19.336 GPRESSAVG: 45702500 33.9748 48.255 7.54041 48.5262 -15.3513 7.69876 8.26127 8.54416 19.3144 TIMING: 45702500 CPU: 65067.6, 0.00931798/step Wall: 65067.6, 0.00931798/step, 11.1233 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45702500 1868.4868 10313.6429 6920.0533 81.0872 -81732.7518 728.4233 0.0000 0.0000 24520.8022 -37300.2561 311.6135 -61821.0583 -37116.9683 308.7162 17.2967 47.2032 348590.3368 12.6584 12.6460 PRESSURE: 45703000 -44.8757 -20.856 194.209 -20.856 -338.5 -193.748 194.209 -193.748 -292.459 GPRESSURE: 45703000 -43.8689 25.6722 139.976 -7.33518 -371.325 -196.307 26.408 -213.813 -199.501 PRESSAVG: 45703000 -18.7453 31.6001 23.2392 31.6001 14.3948 35.2875 23.2392 35.2875 -20.0132 GPRESSAVG: 45703000 -21.5938 30.4364 24.6234 28.9167 15.1084 33.7486 23.5752 37.7186 -18.1406 TIMING: 45703000 CPU: 65072.3, 0.00925985/step Wall: 65072.3, 0.00925985/step, 11.0527 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45703000 1868.3327 10370.0386 6900.1460 78.8396 -81161.3800 433.9145 0.0000 0.0000 24422.7432 -37087.3653 310.3674 -61510.1086 -36913.2953 309.4571 -225.2784 -204.8982 350631.8201 -8.1212 -8.2087 LDB: ============= START OF LOAD BALANCING ============== 65077.5 LDB: ============== END OF LOAD BALANCING =============== 65077.5 LDB: =============== DONE WITH MIGRATION ================ 65077.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65077.8 LDB: Largest compute 3083 load 0.047580 is 14.5% of average load 0.328078 LDB: Average compute 0.011213 is 3.4% of average load 0.328078 LDB: TIME 65077.8 LOAD: AVG 0.328078 MAX 0.35075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65077.9 LOAD: AVG 0.328078 MAX 0.35075 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65077.9 LOAD: AVG 0.328078 MAX 0.345862 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65077.9 LDB: =============== DONE WITH MIGRATION ================ 65077.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45703500 -312.039 41.2774 -172.114 41.2774 394.829 260.488 -172.114 260.488 -33.0432 GPRESSURE: 45703500 -290.992 -70.9624 -315.993 -59.6943 393.935 234.809 -128.986 246.983 14.8204 PRESSAVG: 45703500 -14.4016 -16.8146 -102.11 -16.8146 -12.38 -36.6826 -102.11 -36.6826 7.25185 GPRESSAVG: 45703500 -11.3722 -16.1476 -102.153 -18.5945 -14.414 -37.1706 -102.412 -35.6708 6.57556 TIMING: 45703500 CPU: 65076.9, 0.00923437/step Wall: 65076.9, 0.00923437/step, 11.021 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45703500 1899.3540 10402.0840 6872.8138 97.4157 -81457.1702 733.4918 0.0000 0.0000 24249.0720 -37202.9389 308.1604 -61452.0109 -37035.1857 309.3982 16.5823 39.2543 350341.1568 -6.5099 -6.4035 PRESSURE: 45704000 -197.027 -34.9524 110.503 -34.9524 162.572 -83.0407 110.503 -83.0407 301.321 GPRESSURE: 45704000 -149.016 -76.1013 114.025 -163.627 115.298 -155.067 -23.3825 -184.012 332.111 PRESSAVG: 45704000 -10.8941 44.8264 -84.3917 44.8264 -10.9813 -4.60648 -84.3917 -4.60648 -1.6013 GPRESSAVG: 45704000 -10.8147 44.1807 -86.1206 44.9025 -10.1577 -0.233336 -84.2134 -6.07896 -1.46427 TIMING: 45704000 CPU: 65081.5, 0.00921515/step Wall: 65081.5, 0.00921515/step, 10.9968 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45704000 1947.9478 10373.0890 6878.4285 95.2269 -81245.9625 577.3668 0.0000 0.0000 24373.0771 -37000.8264 309.7362 -61373.9035 -36821.6984 309.9638 88.9553 99.4643 350071.9347 -7.8256 -7.4789 PRESSURE: 45704500 -172.135 125.032 106.732 125.032 -247.154 -247.138 106.732 -247.138 169.273 GPRESSURE: 45704500 -193.885 23.752 62.9786 67.634 -261.752 -329.812 -71.5233 -94.8369 195.027 PRESSAVG: 45704500 -52.8212 26.2467 -19.7958 26.2467 5.45981 -4.39376 -19.7958 -4.39376 1.76025 GPRESSAVG: 45704500 -52.0509 26.4801 -18.3862 25.56 5.19715 -5.98447 -20.9737 -4.80033 2.14096 TIMING: 45704500 CPU: 65086.1, 0.00925026/step Wall: 65086.1, 0.00925026/step, 11.0374 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45704500 1882.4018 10329.8475 6911.8625 78.9844 -81312.6765 611.0778 0.0000 0.0000 24250.4425 -37248.0601 308.1778 -61498.5026 -37067.0207 309.7455 -83.3385 -86.8699 351231.1460 -15.2004 -14.9043 LDB: ============= START OF LOAD BALANCING ============== 65092.3 LDB: ============== END OF LOAD BALANCING =============== 65092.3 LDB: =============== DONE WITH MIGRATION ================ 65092.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65092.7 LDB: Largest compute 3083 load 0.045621 is 13.8% of average load 0.330490 LDB: Average compute 0.011239 is 3.4% of average load 0.330490 LDB: TIME 65092.7 LOAD: AVG 0.33049 MAX 0.356319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65092.7 LOAD: AVG 0.33049 MAX 0.356319 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65092.7 LOAD: AVG 0.33049 MAX 0.347654 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65092.7 LDB: =============== DONE WITH MIGRATION ================ 65092.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45705000 WRITING COORDINATES TO RESTART FILE AT STEP 45705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45705000 -344.98 175.833 -351.485 175.833 187.586 -139.811 -351.485 -139.811 352.567 GPRESSURE: 45705000 -235.927 177.478 -138.444 81.7949 250.449 -147.425 -83.6717 -77.7811 212.568 PRESSAVG: 45705000 38.415 25.1392 -71.5724 25.1392 -5.59878 -12.5127 -71.5724 -12.5127 5.99891 GPRESSAVG: 45705000 36.6939 25.8054 -72.265 24.6543 -5.41611 -12.0319 -71.1391 -12.0026 5.66791 TIMING: 45705000 CPU: 65090.8, 0.00934842/step Wall: 65090.8, 0.00934842/step, 11.1532 hours remaining, 3914.324219 MB of memory 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 1866.1421 10417.6244 6935.4777 96.2068 -81565.0609 650.8611 0.0000 0.0000 24136.7447 -37462.0041 306.7329 -61598.7488 -37300.1960 308.0938 65.0575 75.6969 348766.7830 12.9384 12.3152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45705000 PRESSURE: 45705500 293.786 94.6559 12.4894 94.6559 -131.926 -430.607 12.4894 -430.607 414.06 GPRESSURE: 45705500 298.098 59.6793 10.1864 218.4 -47.385 -374.39 -88.4887 -212.609 407.891 PRESSAVG: 45705500 3.89794 68.0941 -35.9867 68.0941 54.7296 -16.9609 -35.9867 -16.9609 15.9922 GPRESSAVG: 45705500 4.83458 68.3939 -37.096 68.0153 55.571 -16.2201 -37.6443 -17.9216 15.5563 TIMING: 45705500 CPU: 65095.4, 0.00930317/step Wall: 65095.4, 0.00930318/step, 11.0979 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45705500 1981.5066 10341.5693 6961.7040 83.3171 -81849.6125 779.8407 0.0000 0.0000 24102.4348 -37599.2399 306.2969 -61701.6747 -37427.7052 308.2238 191.9735 219.5345 349092.7495 24.8732 25.3206 PRESSURE: 45706000 454.671 -183.903 -495.69 -183.903 -2.17629 -160.127 -495.69 -160.127 38.4304 GPRESSURE: 45706000 440.52 1.35643 -577.674 -27.7237 40.9959 -106.584 -260.929 -116.269 74.0817 PRESSAVG: 45706000 58.73 57.046 9.47878 57.046 -63.3219 30.3078 9.47878 30.3078 13.4083 GPRESSAVG: 45706000 57.9054 57.795 8.31663 58.6406 -65.5584 30.1623 9.06189 29.7241 14.6879 TIMING: 45706000 CPU: 65100.1, 0.00927823/step Wall: 65100.1, 0.00927823/step, 11.0669 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45706000 1884.6282 10470.5686 6888.4606 97.6867 -81631.2383 688.5015 0.0000 0.0000 24279.8406 -37321.5521 308.5514 -61601.3927 -37145.0820 308.1907 163.6417 185.1993 349239.8288 2.9388 2.3450 PRESSURE: 45706500 262.957 -82.7739 160.156 -82.7739 27.9906 -24.3337 160.156 -24.3337 77.9323 GPRESSURE: 45706500 273.171 -84.9698 151.289 -95.4847 128.442 -97.6134 96.8974 -30.5306 56.1528 PRESSAVG: 45706500 -35.1463 -12.0453 -15.1427 -12.0453 -8.52406 -51.4286 -15.1427 -51.4286 -29.8256 GPRESSAVG: 45706500 -36.745 -11.8654 -13.7837 -11.4542 -7.67185 -51.2468 -13.5436 -50.7918 -30.6172 TIMING: 45706500 CPU: 65104.7, 0.00924285/step Wall: 65104.7, 0.00924285/step, 11.0234 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45706500 1928.6385 10485.6898 6866.4809 95.2772 -81568.7693 722.6428 0.0000 0.0000 24435.2366 -37034.8035 310.5262 -61470.0401 -36859.1109 309.3014 122.9598 152.5888 350936.0945 -24.4986 -25.0113 LDB: ============= START OF LOAD BALANCING ============== 65107.2 LDB: ============== END OF LOAD BALANCING =============== 65107.2 LDB: =============== DONE WITH MIGRATION ================ 65107.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65107.5 LDB: Largest compute 3083 load 0.042993 is 13.1% of average load 0.328643 LDB: Average compute 0.011188 is 3.4% of average load 0.328643 LDB: TIME 65107.5 LOAD: AVG 0.328643 MAX 0.357306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65107.5 LOAD: AVG 0.328643 MAX 0.357306 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65107.5 LOAD: AVG 0.328643 MAX 0.346354 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65107.5 LDB: =============== DONE WITH MIGRATION ================ 65107.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45707000 -947.937 323.545 -11.3203 323.545 -872.62 -224.048 -11.3203 -224.048 -141.948 GPRESSURE: 45707000 -844.81 241.683 -7.50242 5.71677 -884.261 -257.181 -177.995 -155.031 -186.033 PRESSAVG: 45707000 28.6476 -45.4968 38.1565 -45.4968 -29.3056 -58.7483 38.1565 -58.7483 10.5328 GPRESSAVG: 45707000 29.905 -45.3446 38.8246 -47.4322 -29.1988 -58.1158 36.5587 -59.114 12.0977 TIMING: 45707000 CPU: 65109.3, 0.00929398/step Wall: 65109.3, 0.00929399/step, 11.0831 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45707000 1980.5886 10497.0252 6898.5434 98.3712 -81442.8010 502.5731 0.0000 0.0000 24608.9214 -36856.7781 312.7334 -61465.6996 -36670.5751 310.2534 -654.1686 -638.3679 351243.0751 3.2916 4.2680 PRESSURE: 45707500 -52.449 -246.661 -160.138 -246.661 142.605 -273.287 -160.138 -273.287 727.708 GPRESSURE: 45707500 67.7808 -262.547 -165.453 -132.816 182.433 -181.476 187.84 -170.714 608.939 PRESSAVG: 45707500 -21.3726 6.92123 15.7436 6.92123 -19.7187 -69.9135 15.7436 -69.9135 -15.9482 GPRESSAVG: 45707500 -22.682 6.04417 16.0866 8.36668 -19.651 -71.9556 16.2893 -71.3254 -16.6603 TIMING: 45707500 CPU: 65114, 0.00925812/step Wall: 65114, 0.00925812/step, 11.039 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45707500 1962.1541 10540.9609 6984.7756 83.4926 -81662.1845 765.2763 0.0000 0.0000 24621.9127 -36703.6124 312.8985 -61325.5251 -36519.5366 311.2076 272.6212 286.3842 350877.0282 -19.0132 -19.6644 PRESSURE: 45708000 39.7773 -2.68846 -14.0311 -2.68846 -290.866 -425.937 -14.0311 -425.937 264.22 GPRESSURE: 45708000 233.517 129.185 -15.9524 -213.743 -444.252 -350.682 -94.5983 -438.887 289.832 PRESSAVG: 45708000 -39.3075 -48.0198 -51.7441 -48.0198 38.957 -33.4842 -51.7441 -33.4842 -6.34691 GPRESSAVG: 45708000 -38.9129 -47.1127 -50.3582 -48.5768 38.6254 -33.3486 -53.2409 -31.5908 -6.76177 TIMING: 45708000 CPU: 65118.6, 0.00935765/step Wall: 65118.6, 0.00935765/step, 11.1564 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45708000 1944.5841 10403.6412 7012.9937 86.2472 -81856.7187 994.1156 0.0000 0.0000 24518.2910 -36896.8460 311.5816 -61415.1370 -36718.3679 310.7392 4.3768 26.3656 350870.1700 -2.2325 -2.3497 LDB: ============= START OF LOAD BALANCING ============== 65122 LDB: ============== END OF LOAD BALANCING =============== 65122 LDB: =============== DONE WITH MIGRATION ================ 65122 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65122.4 LDB: Largest compute 3083 load 0.047649 is 14.6% of average load 0.327251 LDB: Average compute 0.011190 is 3.4% of average load 0.327251 LDB: TIME 65122.4 LOAD: AVG 0.327251 MAX 0.35601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65122.4 LOAD: AVG 0.327251 MAX 0.35601 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65122.4 LOAD: AVG 0.327251 MAX 0.344377 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65122.4 LDB: =============== DONE WITH MIGRATION ================ 65122.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45708500 252.503 -120.149 -384.491 -120.149 142.723 29.2523 -384.491 29.2523 303.239 GPRESSURE: 45708500 279.755 -134.608 -249.496 59.5582 234.298 -33.9152 -377.561 158.495 218.524 PRESSAVG: 45708500 5.0824 15.2265 69.8531 15.2265 -2.43841 -4.70875 69.8531 -4.70875 2.26038 GPRESSAVG: 45708500 5.21642 14.3347 71.406 16.2444 -2.71599 -2.81718 71.8279 -6.25084 3.14055 TIMING: 45708500 CPU: 65123.3, 0.00928048/step Wall: 65123.3, 0.00928048/step, 11.0631 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45708500 1920.0885 10257.2378 6929.4655 77.5775 -81562.1930 841.3924 0.0000 0.0000 24214.7781 -37321.6532 307.7246 -61536.4314 -37141.7557 308.9740 232.8218 244.1924 350171.5499 1.6348 1.8803 PRESSURE: 45709000 53.5582 -193.805 317.776 -193.805 289.528 60.8358 317.776 60.8358 -197.68 GPRESSURE: 45709000 -39.1946 -224.544 327.999 -210.52 366.274 75.0968 149.916 -65.8677 -110.623 PRESSAVG: 45709000 9.07568 37.9084 -4.38108 37.9084 -16.6429 -2.9669 -4.38108 -2.9669 4.61179 GPRESSAVG: 45709000 6.56244 38.1747 -4.12807 37.8783 -16.4001 -3.52019 -3.85692 -3.17295 4.50167 TIMING: 45709000 CPU: 65127.9, 0.00926291/step Wall: 65127.9, 0.00926291/step, 11.0409 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45709000 1938.1021 10513.3197 6936.1571 105.0591 -81726.9228 848.5753 0.0000 0.0000 24418.1281 -36967.5814 310.3087 -61385.7095 -36786.8781 309.0860 48.4687 72.1520 349891.7457 -0.9851 -1.7787 PRESSURE: 45709500 -365.838 50.5181 -372.959 50.5181 447.838 123.549 -372.959 123.549 202.168 GPRESSURE: 45709500 -348.646 -66.6951 -282.511 109.467 357.377 329.451 -410.979 168.801 252.837 PRESSAVG: 45709500 -44.1304 4.58985 -88.2219 4.58985 10.895 89.2098 -88.2219 89.2098 -2.1047 GPRESSAVG: 45709500 -44.1383 5.9474 -87.2383 2.90463 11.3456 90.2332 -87.718 89.1207 -2.43638 TIMING: 45709500 CPU: 65132.5, 0.0092072/step Wall: 65132.5, 0.0092072/step, 10.9732 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45709500 1908.6181 10506.7480 6969.8842 87.0182 -81899.9648 699.9874 0.0000 0.0000 24448.9703 -37278.7386 310.7007 -61727.7088 -37102.2175 309.8374 94.7230 87.1891 347328.3373 -11.7800 -11.7430 LDB: ============= START OF LOAD BALANCING ============== 65136.8 LDB: ============== END OF LOAD BALANCING =============== 65136.8 LDB: =============== DONE WITH MIGRATION ================ 65136.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65137.2 LDB: Largest compute 798 load 0.042947 is 13.1% of average load 0.327841 LDB: Average compute 0.011200 is 3.4% of average load 0.327841 LDB: TIME 65137.2 LOAD: AVG 0.327841 MAX 0.360236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65137.2 LOAD: AVG 0.327841 MAX 0.360236 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65137.2 LOAD: AVG 0.327841 MAX 0.344727 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65137.2 LDB: =============== DONE WITH MIGRATION ================ 65137.2 Info: useSync: 1 useProxySync: 0 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 -241.948 611.559 -473.377 611.559 65.5628 -74.9164 -473.377 -74.9164 -414.087 GPRESSURE: 45710000 -194.08 513.084 -445.994 586.915 -48.9549 -203.521 -299.061 -266.037 -290.71 PRESSAVG: 45710000 8.29263 10.4801 -92.2687 10.4801 17.5603 -3.84984 -92.2687 -3.84984 11.2531 GPRESSAVG: 45710000 7.58123 13.9197 -93.3283 10.7858 15.1436 -3.66196 -92.461 -2.42782 12.836 TIMING: 45710000 CPU: 65137.2, 0.00929552/step Wall: 65137.2, 0.00929552/step, 11.0772 hours remaining, 3914.324219 MB of memory 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 1820.8316 10419.9681 6927.3377 81.1775 -81390.2791 611.4096 0.0000 0.0000 24357.4588 -37172.0958 309.5378 -61529.5546 -36998.9666 309.9974 -196.8241 -177.9150 349919.8881 12.3687 11.8536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45710000 PRESSURE: 45710500 603.205 269.858 39.1187 269.858 -294.549 -366.601 39.1187 -366.601 -93.1719 GPRESSURE: 45710500 460.721 160.313 -18.1597 219.141 -141.974 -374.473 -160.903 -238.859 8.32265 PRESSAVG: 45710500 -13.8762 15.0283 -6.21331 15.0283 54.4957 10.5555 -6.21331 10.5555 0.801986 GPRESSAVG: 45710500 -14.7805 12.7754 -5.66359 16.8023 54.7264 9.93262 -6.45079 8.3828 1.22103 TIMING: 45710500 CPU: 65141.8, 0.00928186/step Wall: 65141.8, 0.00928186/step, 11.0596 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45710500 1882.4176 10565.0259 6922.9121 110.7649 -81505.8021 678.2247 0.0000 0.0000 24585.7043 -36760.7525 312.4383 -61346.4568 -36588.4286 310.2486 71.8282 109.0235 349978.1031 13.8072 13.7223 PRESSURE: 45711000 85.9821 85.1311 -96.0546 85.1311 557.506 138.742 -96.0546 138.742 570.972 GPRESSURE: 45711000 207.581 120.221 -32.411 283.472 540.647 151.729 -173.952 152.476 500.303 PRESSAVG: 45711000 39.5561 35.4946 -36.7219 35.4946 -40.2709 54.3001 -36.7219 54.3001 -3.09201 GPRESSAVG: 45711000 39.678 35.4518 -35.7733 33.7522 -42.1979 52.2463 -36.9567 56.9323 -2.73604 TIMING: 45711000 CPU: 65146.4, 0.00923065/step Wall: 65146.4, 0.00923064/step, 10.9973 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45711000 1875.6456 10527.5648 6906.2786 103.9677 -81396.7346 626.3273 0.0000 0.0000 24519.6079 -36837.3428 311.5984 -61356.9507 -36655.1067 311.2961 404.8200 416.1768 351013.9539 -1.2689 -1.7520 LDB: ============= START OF LOAD BALANCING ============== 65151.6 LDB: ============== END OF LOAD BALANCING =============== 65151.6 LDB: =============== DONE WITH MIGRATION ================ 65151.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65152 LDB: Largest compute 454 load 0.044530 is 13.5% of average load 0.328965 LDB: Average compute 0.011220 is 3.4% of average load 0.328965 LDB: TIME 65152 LOAD: AVG 0.328965 MAX 0.34917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65152 LOAD: AVG 0.328965 MAX 0.34917 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65152 LOAD: AVG 0.328965 MAX 0.34665 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65152 LDB: =============== DONE WITH MIGRATION ================ 65152 Info: useSync: 1 useProxySync: 0 PRESSURE: 45711500 -81.1732 -93.8182 203.159 -93.8182 200.426 467.838 203.159 467.838 208.729 GPRESSURE: 45711500 9.37918 -23.4282 212.184 -118.125 166.942 574.989 292.402 395.747 271.21 PRESSAVG: 45711500 78.6824 119.726 8.31583 119.726 -30.6494 21.8648 8.31583 21.8648 -4.34997 GPRESSAVG: 45711500 79.3843 120.855 6.90659 120.659 -29.6958 22.6718 9.39646 19.908 -4.89383 TIMING: 45711500 CPU: 65151, 0.00921135/step Wall: 65151, 0.00921135/step, 10.973 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45711500 1937.1556 10402.4407 6909.7673 87.6762 -81846.7421 983.5396 0.0000 0.0000 24476.6758 -37049.4869 311.0528 -61526.1627 -36868.5639 310.9611 109.3272 149.1773 350147.6807 14.5610 14.9316 PRESSURE: 45712000 385.244 -100.918 192.978 -100.918 -495.981 298.774 192.978 298.774 -270.95 GPRESSURE: 45712000 326.764 -94.572 254.093 -105.785 -412.162 126.163 65.0878 158.158 -252.482 PRESSAVG: 45712000 62.5488 28.2018 -29.3436 28.2018 -75.7978 62.2547 -29.3436 62.2547 25.1689 GPRESSAVG: 45712000 59.8464 26.8832 -28.1448 30.6134 -76.1256 62.2995 -32.9816 62.0794 24.9737 TIMING: 45712000 CPU: 65155.7, 0.00925639/step Wall: 65155.7, 0.00925639/step, 11.0254 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45712000 1911.3636 10521.4814 6935.3857 91.4063 -81247.2452 579.6026 0.0000 0.0000 24396.6225 -36811.3829 310.0355 -61208.0054 -36625.8402 310.2451 -127.2291 -112.6266 351296.0849 3.9733 2.8981 PRESSURE: 45712500 692.124 -1.78857 -25.9324 -1.78857 693.379 140.091 -25.9324 140.091 392.151 GPRESSURE: 45712500 635.219 12.101 -65.8718 -42.193 858.428 76.8343 -57.3739 3.36616 296.06 PRESSAVG: 45712500 39.5419 -6.17803 2.81259 -6.17803 -28.917 -11.8143 2.81259 -11.8143 -28.8276 GPRESSAVG: 45712500 40.6968 -4.92479 1.18171 -7.68113 -30.2706 -12.0477 4.67557 -11.7033 -29.1021 TIMING: 45712500 CPU: 65160.3, 0.00920512/step Wall: 65160.3, 0.00920512/step, 10.963 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45712500 1865.5267 10501.8098 6940.2834 100.7919 -81221.7829 582.9012 0.0000 0.0000 24378.2764 -36852.1936 309.8023 -61230.4699 -36674.7448 311.1392 592.5516 596.5690 348297.7045 -6.0675 -6.2253 LDB: ============= START OF LOAD BALANCING ============== 65166.4 LDB: ============== END OF LOAD BALANCING =============== 65166.4 LDB: =============== DONE WITH MIGRATION ================ 65166.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65166.8 LDB: Largest compute 732 load 0.042888 is 13.0% of average load 0.328650 LDB: Average compute 0.011260 is 3.4% of average load 0.328650 LDB: TIME 65166.8 LOAD: AVG 0.32865 MAX 0.354836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65166.8 LOAD: AVG 0.32865 MAX 0.354836 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65166.8 LOAD: AVG 0.32865 MAX 0.346347 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65166.8 LDB: =============== DONE WITH MIGRATION ================ 65166.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45713000 405.535 -389.854 -257.1 -389.854 -333.299 133.268 -257.1 133.268 -69.9204 GPRESSURE: 45713000 389.398 -277.858 -268.418 -381.846 -361.149 220.725 -102.394 220.249 18.04 PRESSAVG: 45713000 80.8087 -37.3854 7.12444 -37.3854 -68.8601 43.8965 7.12444 43.8965 -14.3331 GPRESSAVG: 45713000 81.957 -38.3212 7.22277 -34.3243 -67.8733 43.9265 8.73687 42.2996 -14.3435 TIMING: 45713000 CPU: 65164.9, 0.00925392/step Wall: 65164.9, 0.00925392/step, 11.0199 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45713000 1939.9973 10528.5896 6904.4074 86.8022 -81529.9926 691.7435 0.0000 0.0000 24593.2685 -36785.1842 312.5345 -61378.4526 -36598.2219 310.5614 0.7721 15.4298 349780.9150 -0.7948 -0.0866 PRESSURE: 45713500 -49.7062 292.716 262.911 292.716 25.9232 -167.979 262.911 -167.979 249.277 GPRESSURE: 45713500 26.6735 280.862 146.475 246.185 167.304 -247.59 275.14 137.379 63.9135 PRESSAVG: 45713500 18.0638 64.1068 -37.9215 64.1068 -20.4505 32.5442 -37.9215 32.5442 13.0652 GPRESSAVG: 45713500 16.9045 63.5383 -36.7227 62.9188 -21.9156 31.8231 -37.9006 32.1345 14.4012 TIMING: 45713500 CPU: 65169.5, 0.00915872/step Wall: 65169.5, 0.00915872/step, 10.9052 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45713500 1883.4219 10488.3499 6911.5130 91.5994 -81291.7065 678.2458 0.0000 0.0000 24454.5104 -36784.0662 310.7711 -61238.5765 -36608.2771 311.3696 75.1648 85.9638 350415.4418 3.5595 3.1300 PRESSURE: 45714000 -255.937 45.478 16.6128 45.478 24.3703 147.166 16.6128 147.166 -131.175 GPRESSURE: 45714000 -283.115 -88.7243 -27.3806 44.5315 47.1434 93.2005 -33.7487 31.2277 -77.2959 PRESSAVG: 45714000 -24.2782 44.8234 -30.2988 44.8234 3.18709 78.9879 -30.2988 78.9879 36.3352 GPRESSAVG: 45714000 -23.2484 46.2401 -31.9456 45.2996 2.20727 81.379 -31.4816 78.5032 36.5625 TIMING: 45714000 CPU: 65174.1, 0.00929267/step Wall: 65174.1, 0.00929267/step, 11.0634 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45714000 1902.1343 10399.3817 6908.0287 82.1725 -81432.1667 806.0623 0.0000 0.0000 24537.4647 -36796.9223 311.8253 -61334.3871 -36622.8032 311.7733 -120.9138 -104.4224 350322.1188 5.0814 5.1738 PRESSURE: 45714500 -182.805 123.541 -26.6461 123.541 85.9849 259.873 -26.6461 259.873 58.8495 GPRESSURE: 45714500 -127.353 12.3475 -150.077 -1.41281 38.4518 434.75 63.3115 439.929 20.5458 PRESSAVG: 45714500 13.32 -42.2137 7.94787 -42.2137 -56.2886 64.7092 7.94787 64.7092 10.987 GPRESSAVG: 45714500 14.9512 -40.7585 6.81408 -41.942 -56.7622 64.1832 9.05516 65.3083 11.8521 TIMING: 45714500 CPU: 65178.7, 0.00926264/step Wall: 65178.7, 0.00926263/step, 11.0264 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45714500 1845.4540 10534.6186 6888.6229 97.2448 -81372.5352 565.4621 0.0000 0.0000 24499.4266 -36941.7062 311.3419 -61441.1328 -36754.5487 311.4563 -12.6569 -22.7850 350224.7348 -10.6605 -9.9863 LDB: ============= START OF LOAD BALANCING ============== 65181.2 LDB: ============== END OF LOAD BALANCING =============== 65181.2 LDB: =============== DONE WITH MIGRATION ================ 65181.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65181.6 LDB: Largest compute 3083 load 0.042782 is 13.0% of average load 0.328489 LDB: Average compute 0.011221 is 3.4% of average load 0.328489 LDB: TIME 65181.6 LOAD: AVG 0.328489 MAX 0.356065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65181.6 LOAD: AVG 0.328489 MAX 0.356065 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65181.6 LOAD: AVG 0.328489 MAX 0.346334 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65181.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65181.6 WRITING COORDINATES TO DCD FILE AT STEP 45715000 WRITING COORDINATES TO RESTART FILE AT STEP 45715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45715000 398.642 -92.9908 -221.463 -92.9908 -84.9408 -15.2868 -221.463 -15.2868 33.8962 GPRESSURE: 45715000 266.398 117.337 -227.58 -34.5875 -98.9255 -0.0593352 37.075 -4.26111 190.061 PRESSAVG: 45715000 11.2779 -4.05536 -0.933255 -4.05536 -2.06271 18.8227 -0.933255 18.8227 -15.396 GPRESSAVG: 45715000 11.9184 -4.40838 -0.0205695 -4.54486 -2.01304 20.1436 -1.4083 18.3369 -16.588 TIMING: 45715000 CPU: 65183.4, 0.00931885/step Wall: 65183.4, 0.00931885/step, 11.092 hours remaining, 3914.324219 MB of memory 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 1895.3552 10456.1501 6985.7593 95.3437 -81344.9544 597.8465 0.0000 0.0000 24053.1180 -37261.3816 305.6702 -61314.4996 -37082.0361 309.8177 115.8657 119.1780 349689.9116 -2.0603 -2.2276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45715000 PRESSURE: 45715500 279.259 -8.10164 -335.492 -8.10164 -282.489 -228.26 -335.492 -228.26 62.3961 GPRESSURE: 45715500 321.703 111.451 -410.52 -445.201 -250.238 -189.614 -318.799 -248.163 19.6375 PRESSAVG: 45715500 -45.0554 -3.7334 -37.8542 -3.7334 -10.2053 31.4452 -37.8542 31.4452 5.7844 GPRESSAVG: 45715500 -43.428 -0.227551 -38.4494 -3.04447 -11.3695 31.3522 -37.7059 33.8501 5.95346 TIMING: 45715500 CPU: 65188, 0.00919924/step Wall: 65188, 0.00919924/step, 10.9484 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45715500 1925.5738 10398.1661 6928.8804 84.1454 -81460.3397 683.2919 0.0000 0.0000 24480.4980 -36959.7842 311.1014 -61440.2821 -36784.1172 309.6925 19.7222 30.3675 351548.8232 -16.4921 -16.2813 PRESSURE: 45716000 34.8951 162.497 -7.28595 162.497 559.288 67.0399 -7.28595 67.0399 793.012 GPRESSURE: 45716000 211.766 374.15 -16.2679 -105.508 444.521 176.582 240.356 -99.0399 762.093 PRESSAVG: 45716000 13.0028 28.4056 32.3125 28.4056 -32.1915 54.8025 32.3125 54.8025 -15.7572 GPRESSAVG: 45716000 12.7143 27.0339 30.7465 26.9033 -31.2961 54.4621 32.7085 53.7286 -15.8881 TIMING: 45716000 CPU: 65192.6, 0.00919023/step Wall: 65192.6, 0.00919023/step, 10.9364 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45716000 1895.4879 10455.3010 6952.0634 86.9651 -81167.4850 664.3734 0.0000 0.0000 24597.6168 -36515.6775 312.5897 -61113.2943 -36331.0994 310.9558 462.3985 472.7935 351776.9966 -11.6486 -11.4900 LDB: ============= START OF LOAD BALANCING ============== 65196 LDB: ============== END OF LOAD BALANCING =============== 65196 LDB: =============== DONE WITH MIGRATION ================ 65196 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65196.4 LDB: Largest compute 590 load 0.042830 is 13.0% of average load 0.328267 LDB: Average compute 0.011185 is 3.4% of average load 0.328267 LDB: TIME 65196.4 LOAD: AVG 0.328267 MAX 0.368016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65196.4 LOAD: AVG 0.328267 MAX 0.368016 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65196.4 LOAD: AVG 0.328267 MAX 0.345738 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65196.4 LDB: =============== DONE WITH MIGRATION ================ 65196.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45716500 -283.044 -18.4004 -171.729 -18.4004 -317.798 75.322 -171.729 75.322 -497.718 GPRESSURE: 45716500 -401.378 19.4269 -28.9297 97.9208 -200.979 244.314 -184.429 96.93 -421.593 PRESSAVG: 45716500 -24.9549 57.8589 47.9363 57.8589 -0.199803 19.8912 47.9363 19.8912 7.01581 GPRESSAVG: 45716500 -25.1746 59.6289 50.0686 56.6778 -0.790734 19.53 46.3975 20.3243 8.13631 TIMING: 45716500 CPU: 65197.2, 0.00926487/step Wall: 65197.2, 0.00926487/step, 11.0239 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45716500 1860.1505 10560.9189 6935.4012 95.0141 -81131.5566 491.8622 0.0000 0.0000 24362.1753 -36826.0344 309.5977 -61188.2097 -36649.8266 311.1952 -366.1866 -341.3168 351255.6262 -6.0463 -5.9430 PRESSURE: 45717000 458.247 351.497 -152.563 351.497 -417.367 -47.3521 -152.563 -47.3521 -465.249 GPRESSURE: 45717000 424.711 207.174 -245.156 476.496 -357.963 -5.62567 124.447 -73.592 -418.498 PRESSAVG: 45717000 56.1472 48.4165 21.6719 48.4165 -5.45856 -18.0969 21.6719 -18.0969 -7.8073 GPRESSAVG: 45717000 56.5872 49.5946 22.6648 48.7791 -6.10402 -18.8594 23.431 -17.3144 -8.54681 TIMING: 45717000 CPU: 65201.9, 0.00926001/step Wall: 65201.9, 0.00926001/step, 11.0168 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45717000 1910.7689 10603.3222 6933.1648 97.2098 -81485.0366 672.2006 0.0000 0.0000 24480.3132 -36788.0571 311.0990 -61268.3703 -36620.2152 311.4768 -141.4564 -117.2501 349369.3699 14.2938 13.9788 PRESSURE: 45717500 379.654 -169.19 -208.322 -169.19 557.38 57.9555 -208.322 57.9555 -400.887 GPRESSURE: 45717500 368.926 -119.271 -182.796 -103.464 581.672 94.5257 -370.062 -77.8316 -280.444 PRESSAVG: 45717500 0.0139057 33.9508 72.5724 33.9508 26.1458 48.7129 72.5724 48.7129 -12.8262 GPRESSAVG: 45717500 -1.30731 32.8136 73.1058 31.5277 25.8587 49.2567 71.8557 46.1403 -13.1528 TIMING: 45717500 CPU: 65206.6, 0.00939875/step Wall: 65206.6, 0.00939875/step, 11.1806 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45717500 1948.3270 10516.3715 6843.8635 80.0533 -81600.0268 852.7994 0.0000 0.0000 24277.6828 -37080.9293 308.5240 -61358.6121 -36904.2418 310.7270 178.7156 223.3845 349823.4912 4.4445 3.7995 LDB: ============= START OF LOAD BALANCING ============== 65210.9 LDB: ============== END OF LOAD BALANCING =============== 65210.9 LDB: =============== DONE WITH MIGRATION ================ 65210.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65211.3 LDB: Largest compute 238 load 0.043136 is 13.1% of average load 0.329051 LDB: Average compute 0.011244 is 3.4% of average load 0.329051 LDB: TIME 65211.3 LOAD: AVG 0.329051 MAX 0.354536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65211.3 LOAD: AVG 0.329051 MAX 0.354536 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65211.3 LOAD: AVG 0.329051 MAX 0.346679 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65211.3 LDB: =============== DONE WITH MIGRATION ================ 65211.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45718000 677.855 272.234 360.608 272.234 294.565 -138.908 360.608 -138.908 -194.883 GPRESSURE: 45718000 747.346 208.704 343.597 228.584 210.383 -156.073 529.614 -156.894 -167.079 PRESSAVG: 45718000 46.9084 48.7514 62.5361 48.7514 -22.9384 57.618 62.5361 57.618 -7.02288 GPRESSAVG: 45718000 44.5701 48.6987 62.2888 48.3189 -23.1787 58.1452 62.5974 53.0818 -6.42686 TIMING: 45718000 CPU: 65211.2, 0.0093068/step Wall: 65211.2, 0.0093068/step, 11.0699 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45718000 1905.6028 10387.3073 6898.0794 97.3923 -81731.2789 829.9012 0.0000 0.0000 24401.6129 -37211.3831 310.0989 -61612.9959 -37032.0343 309.6764 259.1788 263.5499 349430.5692 5.6490 4.9882 PRESSURE: 45718500 574.935 429.164 41.698 429.164 53.5811 477.078 41.698 477.078 225.199 GPRESSURE: 45718500 712.638 179.379 52.654 414.541 -24.7852 457.899 47.7968 361.914 269.681 PRESSAVG: 45718500 28.2137 41.7583 61.9318 41.7583 -43.3291 -29.6777 61.9318 -29.6777 -4.95787 GPRESSAVG: 45718500 29.3155 42.8409 64.0952 43.9243 -43.7611 -27.9219 61.4053 -29.4658 -5.4146 TIMING: 45718500 CPU: 65215.8, 0.00923347/step Wall: 65215.8, 0.00923347/step, 10.9814 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45718500 1886.0800 10472.0387 6902.6209 94.3496 -81491.0284 610.2322 0.0000 0.0000 24305.1103 -37220.5968 308.8725 -61525.7071 -37044.3409 309.2803 284.5715 319.1782 348942.8431 -6.6911 -6.6201 PRESSURE: 45719000 524.406 72.528 76.5459 72.528 -26.5281 143.698 76.5459 143.698 -163.168 GPRESSURE: 45719000 384.46 -18.605 -4.23251 -19.3135 202.846 76.0203 53.6913 147.453 -156.431 PRESSAVG: 45719000 -35.4137 -75.5214 34.4207 -75.5214 7.29505 -91.9411 34.4207 -91.9411 -0.081406 GPRESSAVG: 45719000 -36.9237 -75.5976 32.4578 -75.7179 7.34059 -92.2986 36.6954 -90.2231 0.727458 TIMING: 45719000 CPU: 65220.5, 0.00926558/step Wall: 65220.5, 0.00926558/step, 11.0183 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45719000 1923.2481 10493.0666 6883.1643 78.8024 -81427.6134 589.5996 0.0000 0.0000 24296.8249 -37162.9075 308.7672 -61459.7324 -36988.7342 309.4417 111.5698 143.6248 349777.3358 -9.4000 -9.6186 LDB: ============= START OF LOAD BALANCING ============== 65225.7 LDB: ============== END OF LOAD BALANCING =============== 65225.7 LDB: =============== DONE WITH MIGRATION ================ 65225.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65226.1 LDB: Largest compute 666 load 0.043406 is 13.2% of average load 0.329656 LDB: Average compute 0.011241 is 3.4% of average load 0.329656 LDB: TIME 65226.1 LOAD: AVG 0.329656 MAX 0.357425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65226.1 LOAD: AVG 0.329656 MAX 0.357425 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65226.1 LOAD: AVG 0.329656 MAX 0.346702 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65226.1 LDB: =============== DONE WITH MIGRATION ================ 65226.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45719500 -136.25 -109.336 -322.004 -109.336 -735.811 -343.022 -322.004 -343.022 -310.633 GPRESSURE: 45719500 -95.9639 -198.25 -368.477 59.4123 -708.993 -341.478 -295.371 -111.821 -340.826 PRESSAVG: 45719500 -1.1985 -27.3793 -7.02196 -27.3793 -29.0577 -54.1058 -7.02196 -54.1058 23.8106 GPRESSAVG: 45719500 -0.00153546 -27.0409 -5.27689 -27.911 -28.6853 -52.9864 -7.57523 -52.6118 24.0569 TIMING: 45719500 CPU: 65225.1, 0.00932522/step Wall: 65225.1, 0.00932522/step, 11.0879 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45719500 1949.9369 10495.2856 6844.8228 95.5433 -81383.9830 452.1794 0.0000 0.0000 24314.5819 -37231.6329 308.9929 -61546.2148 -37055.4314 310.0450 -394.2311 -381.9277 349188.0088 -2.1485 -1.5433 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 -60.905 -297.587 242.649 -297.587 -254.867 146.971 242.649 146.971 -148.109 GPRESSURE: 45720000 -145.141 -469.378 186.304 -386.081 -151.759 181.535 155.563 170.625 -93.1167 PRESSAVG: 45720000 -22.15 22.8566 40.4314 22.8566 -5.33409 -25.5008 40.4314 -25.5008 27.9205 GPRESSAVG: 45720000 -21.148 22.8373 37.2337 22.2423 -3.50517 -26.7597 40.2921 -26.2082 26.8144 TIMING: 45720000 CPU: 65229.9, 0.00949928/step Wall: 65229.9, 0.00949928/step, 11.2936 hours remaining, 3914.324219 MB of memory 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 1856.4730 10434.2288 6948.8935 96.8341 -81346.1827 470.8991 0.0000 0.0000 24613.5751 -36925.2790 312.7925 -61538.8541 -36747.9285 309.7533 -154.6269 -130.0055 349652.0096 0.1454 0.7204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45720000 PRESSURE: 45720500 298.061 315.291 344.979 315.291 302.839 4.11372 344.979 4.11372 364.66 GPRESSURE: 45720500 195.66 352.598 381.711 149.181 474.442 5.93315 142.312 231.332 403.004 PRESSAVG: 45720500 37.2505 -4.06866 -38.5309 -4.06866 -5.3034 -16.56 -38.5309 -16.56 -2.944 GPRESSAVG: 45720500 37.3147 -2.13719 -38.1325 -4.38997 -4.37449 -16.1308 -39.0375 -19.1146 -1.74574 TIMING: 45720500 CPU: 65234.5, 0.00924004/step Wall: 65234.5, 0.00924004/step, 10.9841 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45720500 1877.1029 10362.2741 6937.6156 96.2194 -81861.4718 800.4666 0.0000 0.0000 24632.7433 -37155.0501 313.0361 -61787.7933 -36981.1913 310.7792 321.8532 357.7020 348356.9291 9.6677 10.3982 LDB: ============= START OF LOAD BALANCING ============== 65240.7 LDB: ============== END OF LOAD BALANCING =============== 65240.7 LDB: =============== DONE WITH MIGRATION ================ 65240.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65241 LDB: Largest compute 304 load 0.041832 is 12.7% of average load 0.329293 LDB: Average compute 0.011266 is 3.4% of average load 0.329293 LDB: TIME 65241 LOAD: AVG 0.329293 MAX 0.351188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65241 LOAD: AVG 0.329293 MAX 0.351188 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65241 LOAD: AVG 0.329293 MAX 0.347068 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65241 LDB: =============== DONE WITH MIGRATION ================ 65241 Info: useSync: 1 useProxySync: 0 PRESSURE: 45721000 105.151 -18.7371 -268.969 -18.7371 190.045 -116.749 -268.969 -116.749 -5.0775 GPRESSURE: 45721000 196.178 -54.3305 -235.31 66.5524 88.8294 -24.4813 -327.387 -74.7628 63.0157 PRESSAVG: 45721000 6.96238 6.12369 28.534 6.12369 -16.1861 1.14888 28.534 1.14888 0.614977 GPRESSAVG: 45721000 6.9255 4.51677 28.0428 8.55542 -17.5802 0.157316 29.4268 1.45631 1.63772 TIMING: 45721000 CPU: 65239.1, 0.00928152/step Wall: 65239.1, 0.00928152/step, 11.0321 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45721000 1934.2754 10564.2500 6869.4405 76.6382 -81539.2240 559.4901 0.0000 0.0000 24563.6830 -36971.4467 312.1585 -61535.1297 -36788.1683 310.4975 96.7061 116.0078 347981.6697 -2.8696 -3.0057 PRESSURE: 45721500 -250.725 -334.828 -119.134 -334.828 53.5437 -158.753 -119.134 -158.753 -364.062 GPRESSURE: 45721500 -310.156 -315.712 -109.261 -430.327 98.6559 -24.3009 -36.238 101.063 -301.034 PRESSAVG: 45721500 -62.1376 -15.5831 46.5997 -15.5831 22.9186 -46.8928 46.5997 -46.8928 -6.39985 GPRESSAVG: 45721500 -62.6178 -15.5832 45.2247 -14.0013 23.5363 -46.9369 48.1796 -48.083 -4.92646 TIMING: 45721500 CPU: 65243.8, 0.00922377/step Wall: 65243.8, 0.00922377/step, 10.9622 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45721500 1878.9339 10429.6365 6914.7243 93.6101 -81326.7925 632.7633 0.0000 0.0000 24503.3306 -36873.7937 311.3915 -61377.1243 -36683.7992 311.2345 -187.0813 -170.8449 350008.6692 -15.2063 -14.6693 PRESSURE: 45722000 -357.305 199.248 83.7247 199.248 -15.9347 -3.52781 83.7247 -3.52781 -5.38552 GPRESSURE: 45722000 -203.066 37.6386 -18.9865 328.494 -121.594 -100.358 -35.9547 -56.0831 100.199 PRESSAVG: 45722000 22.3301 -24.1723 -10.8355 -24.1723 -24.7806 -1.41738 -10.8355 -1.41738 -3.1463 GPRESSAVG: 45722000 21.2739 -24.9545 -11.4028 -24.363 -23.9259 -4.31368 -11.4279 -2.38484 -4.74616 TIMING: 45722000 CPU: 65248.4, 0.00924535/step Wall: 65248.4, 0.00924535/step, 10.9866 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45722000 1899.6441 10373.0075 6863.9388 85.7715 -81182.3992 453.1517 0.0000 0.0000 24482.3738 -37024.5118 311.1252 -61506.8856 -36842.7382 310.8054 -126.2083 -74.8201 350046.9695 -1.8656 -2.4660 PRESSURE: 45722500 -643 268.762 183.176 268.762 -148.334 336.342 183.176 336.342 312.207 GPRESSURE: 45722500 -486.142 370.797 140.884 225.058 -111.364 302.151 223.678 310.674 179.628 PRESSAVG: 45722500 -28.5781 29.6151 -41.0198 29.6151 -0.980974 15.875 -41.0198 15.875 -5.22505 GPRESSAVG: 45722500 -27.863 29.9882 -38.9956 30.9128 -1.29957 16.0394 -39.8106 15.1241 -4.84359 TIMING: 45722500 CPU: 65253, 0.00926038/step Wall: 65253, 0.00926038/step, 11.0031 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45722500 1894.7778 10398.5493 6920.2285 86.7650 -81529.0213 609.2386 0.0000 0.0000 24675.0859 -36944.3764 313.5742 -61619.4623 -36767.2403 310.1597 -159.7088 -139.2926 349941.4717 -11.5947 -11.3354 LDB: ============= START OF LOAD BALANCING ============== 65255.5 LDB: ============== END OF LOAD BALANCING =============== 65255.5 LDB: =============== DONE WITH MIGRATION ================ 65255.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65255.8 LDB: Largest compute 732 load 0.042447 is 12.9% of average load 0.328287 LDB: Average compute 0.011205 is 3.4% of average load 0.328287 LDB: TIME 65255.8 LOAD: AVG 0.328287 MAX 0.35538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65255.8 LOAD: AVG 0.328287 MAX 0.35538 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65255.8 LOAD: AVG 0.328287 MAX 0.346135 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65255.8 LDB: =============== DONE WITH MIGRATION ================ 65255.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45723000 -179.546 -137.155 -272.601 -137.155 -288.083 170.083 -272.601 170.083 -566.401 GPRESSURE: 45723000 -63.1966 -153.836 -264.38 106.022 -287.007 195.389 -2.61159 124.959 -580.271 PRESSAVG: 45723000 11.9332 -26.8864 17.3207 -26.8864 57.8932 -12.0867 17.3207 -12.0867 8.37032 GPRESSAVG: 45723000 12.7477 -27.4355 16.5298 -28.0189 58.4967 -10.567 18.1769 -11.2666 7.07641 TIMING: 45723000 CPU: 65257.7, 0.00930045/step Wall: 65257.7, 0.00930045/step, 11.0495 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45723000 1897.4383 10377.8129 6916.8426 89.7752 -81876.2243 965.7847 0.0000 0.0000 24352.8616 -37275.7089 309.4793 -61628.5705 -37106.9931 310.0707 -344.6766 -310.1582 350552.7449 26.0656 26.1069 PRESSURE: 45723500 -196.005 147.136 -6.38003 147.136 -322.441 -153.614 -6.38003 -153.614 419.767 GPRESSURE: 45723500 -218.997 -35.4786 -116.976 52.0721 -147.976 -111.179 -174.086 -206.143 290.912 PRESSAVG: 45723500 -59.058 -45.0134 23.3872 -45.0134 -19.6008 -18.42 23.3872 -18.42 -3.41779 GPRESSAVG: 45723500 -59.83 -44.3023 22.9962 -44.596 -18.884 -19.0128 22.8377 -17.849 -3.91615 TIMING: 45723500 CPU: 65262.3, 0.00924464/step Wall: 65262.3, 0.00924464/step, 10.9819 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45723500 1914.9090 10445.5479 6876.6960 88.8394 -81378.5539 530.7121 0.0000 0.0000 24630.0478 -36891.8018 313.0019 -61521.8496 -36713.9209 310.3625 -32.8929 -25.3535 349735.9921 -27.3589 -27.5434 PRESSURE: 45724000 -719.252 151.677 56.8215 151.677 -357.477 82.528 56.8215 82.528 68.802 GPRESSURE: 45724000 -653.525 168.655 120.898 -15.0961 -224.234 39.4975 113.749 -11.3685 -74.6682 PRESSAVG: 45724000 6.14656 38.3466 37.2277 38.3466 58.0096 3.66476 37.2277 3.66476 18.7247 GPRESSAVG: 45724000 4.45332 37.5075 37.9949 38.4933 58.2498 3.33519 35.6413 2.94619 18.9339 TIMING: 45724000 CPU: 65266.9, 0.00924239/step Wall: 65266.9, 0.00924238/step, 10.9779 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45724000 1927.2436 10461.4352 6869.6316 93.4301 -81385.1845 561.9601 0.0000 0.0000 24364.8372 -37106.6467 309.6315 -61471.4839 -36941.9404 310.1707 -335.9759 -317.4757 348428.5703 27.6270 27.2123 LDB: ============= START OF LOAD BALANCING ============== 65270.3 LDB: ============== END OF LOAD BALANCING =============== 65270.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65270.3 LDB: ============= START OF LOAD BALANCING ============== 65270.7 LDB: Largest compute 732 load 0.043528 is 13.2% of average load 0.330395 LDB: Average compute 0.011266 is 3.4% of average load 0.330395 LDB: TIME 65270.7 LOAD: AVG 0.330395 MAX 0.360754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65270.7 LOAD: AVG 0.330395 MAX 0.360754 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65270.7 LOAD: AVG 0.330395 MAX 0.34798 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65270.7 LDB: =============== DONE WITH MIGRATION ================ 65270.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45724500 -651.847 533.084 -25.1449 533.084 -220.967 384.183 -25.1449 384.183 -997.826 GPRESSURE: 45724500 -692.335 505.866 46.9235 424.064 -104.199 407.245 33.9572 192.852 -1039.29 PRESSAVG: 45724500 -63.6631 62.9348 15.4304 62.9348 45.4158 -5.5034 15.4304 -5.5034 -6.67492 GPRESSAVG: 45724500 -64.2698 62.8553 15.6976 64.1449 45.4566 -8.4007 15.4995 -7.48447 -6.68249 TIMING: 45724500 CPU: 65271.6, 0.0093307/step Wall: 65271.6, 0.0093307/step, 11.0815 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45724500 1902.6164 10398.7773 6927.6425 87.4506 -81422.5300 517.1444 0.0000 0.0000 24380.4109 -37208.4879 309.8294 -61588.8987 -37022.0339 310.2959 -623.5467 -611.9398 349080.8366 -8.3074 -8.4986 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 -307.753 64.1472 108.509 64.1472 -60.8716 35.7249 108.509 35.7249 -363.545 GPRESSURE: 45725000 -301.665 90.585 198.481 169.904 -109.97 -22.4151 13.6798 34.9725 -210.03 PRESSAVG: 45725000 -84.8459 55.5547 -57.1405 55.5547 24.9948 37.8898 -57.1405 37.8898 0.386892 GPRESSAVG: 45725000 -84.1575 54.3809 -57.2399 55.0823 25.737 39.3873 -55.0258 39.649 0.951539 TIMING: 45725000 CPU: 65276.2, 0.00926911/step Wall: 65276.2, 0.00926911/step, 11.0071 hours remaining, 3914.324219 MB of memory 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 1949.5727 10445.9769 6909.1019 78.8377 -81164.3375 402.3426 0.0000 0.0000 24348.1992 -37030.3065 309.4201 -61378.5057 -36853.4438 309.1569 -244.0563 -207.2219 350125.7083 -19.8214 -19.1563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45725000 PRESSURE: 45725500 260.102 36.4059 95.1256 36.4059 417.86 128.858 95.1256 128.858 -133.057 GPRESSURE: 45725500 172.008 -95.7566 139.431 -22.7441 443.391 129.358 24.3447 235.588 -49.6737 PRESSAVG: 45725500 -3.69958 56.7277 -21.8132 56.7277 46.0381 50.0898 -21.8132 50.0898 15.6948 GPRESSAVG: 45725500 -3.1723 54.3232 -20.9767 55.9397 45.6525 49.4259 -21.5166 47.5236 13.1406 TIMING: 45725500 CPU: 65280.8, 0.00924366/step Wall: 65280.8, 0.00924366/step, 10.9756 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45725500 1886.6624 10470.4546 6900.8529 94.9830 -81255.9538 507.2878 0.0000 0.0000 24495.4814 -36900.2318 311.2918 -61395.7132 -36714.0792 311.2652 181.6349 188.5752 349808.5477 19.3444 18.5403 LDB: ============= START OF LOAD BALANCING ============== 65285.1 LDB: ============== END OF LOAD BALANCING =============== 65285.1 LDB: =============== DONE WITH MIGRATION ================ 65285.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65285.5 LDB: Largest compute 3083 load 0.042688 is 13.0% of average load 0.329295 LDB: Average compute 0.011232 is 3.4% of average load 0.329295 LDB: TIME 65285.5 LOAD: AVG 0.329295 MAX 0.358232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65285.5 LOAD: AVG 0.329295 MAX 0.358232 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65285.5 LOAD: AVG 0.329295 MAX 0.347124 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65285.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65285.5 PRESSURE: 45726000 -481.274 -37.6679 -492.041 -37.6679 -207.702 -419.696 -492.041 -419.696 -6.1337 GPRESSURE: 45726000 -354.183 -87.0549 -421.452 -149.406 -201.016 -305.63 -509.697 -260.73 -25.8067 PRESSAVG: 45726000 -50.1296 37.2297 -15.0365 37.2297 65.2822 20.5327 -15.0365 20.5327 -41.6472 GPRESSAVG: 45726000 -48.3663 37.8892 -14.3607 38.2306 66.3798 21.3173 -15.7031 21.1137 -40.0743 TIMING: 45726000 CPU: 65285.5, 0.00931526/step Wall: 65285.5, 0.00931526/step, 11.0593 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45726000 1933.2437 10530.4727 6841.8847 82.1772 -81166.4760 402.3033 0.0000 0.0000 24410.5376 -36965.8568 310.2123 -61376.3944 -36790.3287 311.3125 -231.7031 -193.6685 350496.7211 -8.8315 -7.3536 PRESSURE: 45726500 197.998 -222.76 -291.099 -222.76 -97.0908 -424.877 -291.099 -424.877 -115.587 GPRESSURE: 45726500 146.314 -86.7624 -120.932 -218.245 -54.3909 -325.085 -408.641 -418.934 0.0378507 PRESSAVG: 45726500 63.3298 -17.9054 4.74882 -17.9054 -32.1478 30.9314 4.74882 30.9314 -6.77176 GPRESSAVG: 45726500 63.5048 -16.4678 5.0188 -20.0213 -31.4385 30.9491 5.69154 31.3086 -6.70327 TIMING: 45726500 CPU: 65290.1, 0.00926836/step Wall: 65290.1, 0.00926836/step, 11.0023 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45726500 1943.5868 10558.3221 6900.4419 80.8191 -81453.2952 664.9544 0.0000 0.0000 24380.1189 -36925.0518 309.8257 -61305.1708 -36759.9666 310.3453 -4.8932 30.6536 350120.7954 8.1367 8.4544 PRESSURE: 45727000 463.302 -29.2778 -225.83 -29.2778 446.384 106.196 -225.83 106.196 78.7366 GPRESSURE: 45727000 440.716 -182.238 -143.234 200.45 505.398 -27.3 -102.985 86.0495 52.9041 PRESSAVG: 45727000 60.217 -58.0752 -35.6774 -58.0752 -54.8146 -25.802 -35.6774 -25.802 9.13016 GPRESSAVG: 45727000 60.7796 -58.3748 -36.0714 -58.115 -52.0301 -27.7958 -34.3234 -23.6127 8.61369 TIMING: 45727000 CPU: 65294.7, 0.00923254/step Wall: 65294.7, 0.00923253/step, 10.9585 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45727000 1902.5523 10372.1586 6924.9929 94.8421 -81383.5206 605.3446 0.0000 0.0000 24449.9469 -37033.6832 310.7131 -61483.6301 -36862.2411 310.2401 329.4742 333.0062 350386.8951 4.8442 5.7877 LDB: ============= START OF LOAD BALANCING ============== 65300 LDB: ============== END OF LOAD BALANCING =============== 65300 LDB: =============== DONE WITH MIGRATION ================ 65300 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65300.3 LDB: Largest compute 798 load 0.043947 is 13.4% of average load 0.328136 LDB: Average compute 0.011190 is 3.4% of average load 0.328136 LDB: TIME 65300.3 LOAD: AVG 0.328136 MAX 0.35546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65300.3 LOAD: AVG 0.328136 MAX 0.35546 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65300.4 LOAD: AVG 0.328136 MAX 0.345067 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65300.4 LDB: =============== DONE WITH MIGRATION ================ 65300.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45727500 96.2626 4.82937 -45.223 4.82937 145.686 -71.87 -45.223 -71.87 273.274 GPRESSURE: 45727500 203.696 -192.634 -83.139 -2.77334 216.566 -137.546 104.889 7.94686 199.305 PRESSAVG: 45727500 -41.0132 22.772 7.49404 22.772 -8.73628 -5.82153 7.49404 -5.82153 2.14129 GPRESSAVG: 45727500 -40.6908 21.0613 8.11291 24.144 -10.7828 -7.12279 5.60909 -7.01491 0.846134 TIMING: 45727500 CPU: 65299.4, 0.00929184/step Wall: 65299.4, 0.00929184/step, 11.0276 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45727500 1895.1993 10451.9280 6895.2480 98.0386 -81633.9448 817.5113 0.0000 0.0000 24448.4633 -37027.5563 310.6943 -61476.0195 -36852.0992 310.6386 171.7408 206.5226 351413.5032 -15.8694 -16.8758 PRESSURE: 45728000 150.703 -101.457 -146.805 -101.457 -173.045 135.311 -146.805 135.311 -139.19 GPRESSURE: 45728000 -86.454 -68.3842 -157.891 -103.655 -98.7434 153.339 -17.3904 67.65 77.6458 PRESSAVG: 45728000 -34.4542 -25.1731 45.2084 -25.1731 67.9954 -17.5689 45.2084 -17.5689 -2.65322 GPRESSAVG: 45728000 -35.6144 -25.5356 44.491 -26.7693 68.1622 -16.0957 45.7214 -18.6297 -2.29213 TIMING: 45728000 CPU: 65304, 0.0092651/step Wall: 65304, 0.0092651/step, 10.9946 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45728000 1943.7524 10466.7003 6981.7095 89.2100 -81315.7093 567.5026 0.0000 0.0000 24329.6314 -36937.2031 309.1841 -61266.8344 -36769.7441 309.5954 -53.8440 -35.8505 350242.1189 10.2960 10.0852 PRESSURE: 45728500 -121.269 -31.1642 57.6558 -31.1642 16.1731 -348.016 57.6558 -348.016 282.214 GPRESSURE: 45728500 -107.619 -193.176 29.6913 -54.6074 84.055 -600.197 -182.561 -129.393 274.827 PRESSAVG: 45728500 18.807 34.2509 -29.9227 34.2509 13.2245 -29.5424 -29.9227 -29.5424 -1.14182 GPRESSAVG: 45728500 19.1738 34.2043 -28.5476 34.5498 13.1464 -30.1427 -30.3336 -28.05 0.692195 TIMING: 45728500 CPU: 65308.6, 0.00925544/step Wall: 65308.6, 0.00925544/step, 10.9818 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45728500 1933.2632 10430.9024 6818.3594 89.4803 -81491.0740 666.9091 0.0000 0.0000 24548.8684 -37003.2913 311.9702 -61552.1596 -36835.3385 310.8964 59.0393 83.7544 350796.6598 10.2966 11.0041 LDB: ============= START OF LOAD BALANCING ============== 65314.8 LDB: ============== END OF LOAD BALANCING =============== 65314.8 LDB: =============== DONE WITH MIGRATION ================ 65314.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65315.2 LDB: Largest compute 798 load 0.041968 is 12.7% of average load 0.329723 LDB: Average compute 0.011234 is 3.4% of average load 0.329723 LDB: TIME 65315.2 LOAD: AVG 0.329723 MAX 0.358497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65315.2 LOAD: AVG 0.329723 MAX 0.358497 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65315.2 LOAD: AVG 0.329723 MAX 0.346897 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65315.2 LDB: =============== DONE WITH MIGRATION ================ 65315.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45729000 -159.288 -347.783 -11.2212 -347.783 -42.3461 -26.225 -11.2212 -26.225 230.356 GPRESSURE: 45729000 -198.208 -373.505 -22.1099 -227.926 65.6065 25.7174 81.4445 91.0431 264.199 PRESSAVG: 45729000 15.7049 2.66833 -0.929263 2.66833 -5.92485 -35.6225 -0.929263 -35.6225 6.21718 GPRESSAVG: 45729000 15.7375 4.35176 1.16379 1.78223 -4.79085 -36.2309 -2.09327 -34.3058 5.32827 TIMING: 45729000 CPU: 65313.3, 0.00928966/step Wall: 65313.3, 0.00928966/step, 11.0212 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45729000 1891.0889 10513.6210 6893.7011 96.8999 -81198.2840 504.9925 0.0000 0.0000 24303.2843 -36994.6963 308.8493 -61297.9806 -36815.1488 310.0635 9.5740 43.8657 349697.1760 5.3324 5.4250 PRESSURE: 45729500 -57.456 257.203 580.608 257.203 -21.0071 56.7645 580.608 56.7645 137.733 GPRESSURE: 45729500 43.0523 146.672 470.549 277.198 83.4015 61.998 517.049 -32.6596 16.7329 PRESSAVG: 45729500 -24.506 25.8883 110.502 25.8883 80.3261 23.6772 110.502 23.6772 12.751 GPRESSAVG: 45729500 -22.9857 23.6 108.056 24.0575 79.6071 23.6086 111.429 23.3163 13.3702 TIMING: 45729500 CPU: 65318, 0.00934609/step Wall: 65318, 0.00934609/step, 11.0868 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45729500 1942.3868 10518.8741 6902.9538 93.9693 -81362.3176 547.3945 0.0000 0.0000 24735.6763 -36621.0628 314.3442 -61356.7391 -36441.6765 310.7834 19.7567 47.7289 349096.4090 22.8570 23.3305 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 610.44 145.426 277.895 145.426 -564.811 -174.974 277.895 -174.974 -226.592 GPRESSURE: 45730000 535.809 316.678 394.769 14.5716 -393.061 -178.246 319.898 -250.071 -181.263 PRESSAVG: 45730000 58.414 -30.8273 45.1186 -30.8273 -36.641 19.3228 45.1186 19.3228 -18.2259 GPRESSAVG: 45730000 56.6239 -29.8075 45.9958 -30.3148 -37.3264 20.5549 42.1094 18.1851 -16.9499 TIMING: 45730000 CPU: 65322.6, 0.00934598/step Wall: 65322.6, 0.00934598/step, 11.0854 hours remaining, 3914.324219 MB of memory 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 1975.1637 10462.6662 6889.6755 87.2531 -81417.8354 596.0284 0.0000 0.0000 24643.6777 -36763.3708 313.1751 -61407.0485 -36583.1281 311.4635 -60.3210 -12.8383 349873.5855 1.1824 0.7826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45730000 PRESSURE: 45730500 -9.65868 -20.7117 -166.063 -20.7117 228.184 159.281 -166.063 159.281 830.802 GPRESSURE: 45730500 -64.8033 -10.506 -237.624 49.5948 303.768 222.971 -250.479 285.383 860.838 PRESSAVG: 45730500 14.09 15.2538 36.1022 15.2538 -5.32896 -56.9594 36.1022 -56.9594 28.3554 GPRESSAVG: 45730500 14.0222 14.1709 34.8698 14.8156 -6.10258 -58.3457 36.0064 -57.9446 29.4771 TIMING: 45730500 CPU: 65327.3, 0.00936554/step Wall: 65327.3, 0.00936554/step, 11.1073 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45730500 1900.6034 10328.0980 6863.5078 97.4810 -81077.5545 474.8383 0.0000 0.0000 24480.3981 -36932.6280 311.1001 -61413.0261 -36754.6772 310.9673 349.7757 366.6010 349976.0177 12.3722 12.4656 LDB: ============= START OF LOAD BALANCING ============== 65329.8 LDB: ============== END OF LOAD BALANCING =============== 65329.8 LDB: =============== DONE WITH MIGRATION ================ 65329.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65330.1 LDB: Largest compute 798 load 0.044381 is 13.5% of average load 0.328649 LDB: Average compute 0.011224 is 3.4% of average load 0.328649 LDB: TIME 65330.2 LOAD: AVG 0.328649 MAX 0.361611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65330.2 LOAD: AVG 0.328649 MAX 0.361611 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65330.2 LOAD: AVG 0.328649 MAX 0.346198 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65330.2 LDB: =============== DONE WITH MIGRATION ================ 65330.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45731000 -28.9172 264.717 86.2185 264.717 35.4353 -461.195 86.2185 -461.195 426.896 GPRESSURE: 45731000 -37.8283 159.527 171.809 456.608 74.1435 -525.383 307.479 -436.456 433.245 PRESSAVG: 45731000 -59.1229 -19.0144 29.2102 -19.0144 -0.997335 35.4719 29.2102 35.4719 11.1082 GPRESSAVG: 45731000 -58.4283 -16.7849 29.457 -17.519 -2.09738 34.1981 31.0476 35.6219 10.1386 TIMING: 45731000 CPU: 65332, 0.00929392/step Wall: 65332, 0.00929392/step, 11.021 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45731000 1846.6561 10476.3448 6858.6191 89.6795 -81209.2881 580.9613 0.0000 0.0000 24337.2822 -37019.7452 309.2813 -61357.0273 -36839.1017 309.4985 144.4714 156.5199 350695.7549 -16.3373 -16.7957 PRESSURE: 45731500 130.994 -257.145 -197.67 -257.145 429.614 37.4619 -197.67 37.4619 417.779 GPRESSURE: 45731500 136.379 -233.2 -136.592 12.2739 394.161 -159.412 -266.932 -58.9646 506.399 PRESSAVG: 45731500 0.164088 -14.3826 67.2152 -14.3826 -37.4991 -33.159 67.2152 -33.159 -1.78257 GPRESSAVG: 45731500 0.813181 -13.701 66.2147 -15.9755 -40.4057 -33.4322 64.7957 -33.416 -1.30831 TIMING: 45731500 CPU: 65336.6, 0.00922572/step Wall: 65336.6, 0.00922572/step, 10.9389 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45731500 1915.8229 10440.8307 6859.3994 90.8822 -81207.1030 650.9187 0.0000 0.0000 24357.7896 -36891.4594 309.5420 -61249.2490 -36718.6542 310.3505 326.1289 345.6465 351896.6339 -13.0392 -13.6336 PRESSURE: 45732000 -292.448 350.774 187.358 350.774 -326.928 70.4229 187.358 70.4229 -513.917 GPRESSURE: 45732000 -380.11 213.942 188.042 319.634 -227.958 -42.3322 217.759 188.929 -538.703 PRESSAVG: 45732000 3.02469 -13.2062 16.3401 -13.2062 -22.635 -26.8056 16.3401 -26.8056 1.55766 GPRESSAVG: 45732000 2.28888 -12.6317 17.5187 -12.1293 -23.5013 -27.7589 17.8481 -27.4108 1.26298 TIMING: 45732000 CPU: 65341.2, 0.00928068/step Wall: 65341.2, 0.00928068/step, 11.0028 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45732000 1941.4826 10522.7463 6868.9577 92.8134 -81246.9021 566.0440 0.0000 0.0000 24282.4675 -36972.3906 308.5848 -61254.8581 -36796.6013 310.2056 -377.7640 -382.2572 349826.1702 -6.0175 -6.6498 LDB: ============= START OF LOAD BALANCING ============== 65344.6 LDB: ============== END OF LOAD BALANCING =============== 65344.6 LDB: =============== DONE WITH MIGRATION ================ 65344.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65345 LDB: Largest compute 3083 load 0.042065 is 12.8% of average load 0.329682 LDB: Average compute 0.011222 is 3.4% of average load 0.329682 LDB: TIME 65345 LOAD: AVG 0.329682 MAX 0.355555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65345 LOAD: AVG 0.329682 MAX 0.355555 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65345 LOAD: AVG 0.329682 MAX 0.346912 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65345 LDB: =============== DONE WITH MIGRATION ================ 65345 Info: useSync: 1 useProxySync: 0 PRESSURE: 45732500 -40.33 -266.817 207.24 -266.817 55.1882 164.375 207.24 164.375 185.732 GPRESSURE: 45732500 -63.4759 -201.725 227.741 -386.115 89.4248 41.083 129.22 37.2224 257.772 PRESSAVG: 45732500 -6.10003 -33.5342 -15.1035 -33.5342 30.1069 -23.6132 -15.1035 -23.6132 0.0249197 GPRESSAVG: 45732500 -6.27293 -33.5468 -14.7135 -34.6057 29.4763 -24.2681 -15.9375 -22.118 1.41591 TIMING: 45732500 CPU: 65345.9, 0.00933711/step Wall: 65345.9, 0.00933711/step, 11.0684 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45732500 1905.8543 10604.8004 6940.4228 84.7230 -81261.6579 533.7066 0.0000 0.0000 24432.9907 -36759.1600 310.4976 -61192.1507 -36588.8438 310.8291 66.8633 94.5737 350410.4765 8.0106 8.2064 PRESSURE: 45733000 -177.953 166.327 -220.774 166.327 247.19 307.953 -220.774 307.953 -365.371 GPRESSURE: 45733000 -154.528 303.896 -148.025 115.546 214.437 265.83 -15.6632 418.064 -295.924 PRESSAVG: 45733000 -41.1411 5.22093 51.8922 5.22093 31.4698 71.8675 51.8922 71.8675 -9.87072 GPRESSAVG: 45733000 -41.9309 8.09807 51.4229 5.026 31.2889 71.191 52.0061 73.2083 -10.0283 TIMING: 45733000 CPU: 65350.5, 0.00930127/step Wall: 65350.5, 0.00930127/step, 11.0246 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45733000 1911.3966 10481.2453 6901.8875 87.2594 -81435.3996 530.8811 0.0000 0.0000 24448.3546 -37074.3751 310.6929 -61522.7296 -36896.0345 311.3247 -98.7111 -78.6716 349195.3034 -6.5140 -6.8901 PRESSURE: 45733500 595.522 142.763 -578.662 142.763 120.273 222.06 -578.662 222.06 -110.817 GPRESSURE: 45733500 436.143 125.69 -504.137 44.8165 252.139 -50.5849 -383.942 383.749 -67.9117 PRESSAVG: 45733500 -43.0815 22.2867 21.346 22.2867 16.0152 10.8425 21.346 10.8425 -14.0601 GPRESSAVG: 45733500 -42.9174 20.6441 21.0634 24.5291 15.5778 9.74083 20.5934 12.5161 -15.0654 TIMING: 45733500 CPU: 65355.2, 0.0093127/step Wall: 65355.2, 0.0093127/step, 11.0368 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45733500 1866.9657 10466.9345 6916.7729 99.0532 -81342.7622 528.7338 0.0000 0.0000 24362.1210 -37102.1812 309.5970 -61464.3022 -36927.9716 309.7116 201.6591 206.7900 349706.1161 -13.7088 -14.1350 LDB: ============= START OF LOAD BALANCING ============== 65359.5 LDB: ============== END OF LOAD BALANCING =============== 65359.5 LDB: =============== DONE WITH MIGRATION ================ 65359.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65359.9 LDB: Largest compute 454 load 0.044259 is 13.4% of average load 0.330355 LDB: Average compute 0.011251 is 3.4% of average load 0.330355 LDB: TIME 65359.9 LOAD: AVG 0.330355 MAX 0.359906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65359.9 LOAD: AVG 0.330355 MAX 0.359906 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65359.9 LOAD: AVG 0.330355 MAX 0.347694 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65359.9 LDB: =============== DONE WITH MIGRATION ================ 65359.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45734000 182.58 329.888 272.787 329.888 -228.644 236.34 272.787 236.34 354.731 GPRESSURE: 45734000 277.408 167.569 295.753 334.164 -305.399 321.069 228.196 163.439 380.753 PRESSAVG: 45734000 -4.22127 21.0923 76.6044 21.0923 18.6533 37.3005 76.6044 37.3005 11.4241 GPRESSAVG: 45734000 -4.12294 19.6969 77.5632 19.8016 19.639 37.1726 78.3115 35.8077 10.1778 TIMING: 45734000 CPU: 65359.9, 0.00936512/step Wall: 65359.9, 0.00936512/step, 11.0977 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45734000 1889.8643 10463.6821 6872.0906 102.8556 -81119.9514 511.9039 0.0000 0.0000 24378.3648 -36901.1902 309.8034 -61279.5549 -36729.0748 310.3307 102.8890 117.5875 351013.3603 8.6187 8.5646 PRESSURE: 45734500 58.4687 195.407 239.091 195.407 39.6117 -195.781 239.091 -195.781 222.861 GPRESSURE: 45734500 130.141 326.458 170.022 125.159 -72.8112 -142.175 310.765 -127.748 318.211 PRESSAVG: 45734500 38.0559 13.1495 68.1529 13.1495 -63.6637 46.0304 68.1529 46.0304 -6.53655 GPRESSAVG: 45734500 38.543 12.006 68.0617 13.3086 -64.4415 46.095 69.3452 45.92 -6.95305 TIMING: 45734500 CPU: 65364.5, 0.00924013/step Wall: 65364.5, 0.00924013/step, 10.9483 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45734500 1869.6769 10361.2970 6839.1000 85.3826 -81256.4800 588.7809 0.0000 0.0000 24367.5526 -37144.6901 309.6660 -61512.2427 -36969.7351 310.3694 106.9805 125.1801 352416.9116 -10.7148 -10.9505 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 340.031 453.15 -100.251 453.15 -19.3788 343.195 -100.251 343.195 -551.309 GPRESSURE: 45735000 459.948 302.863 -39.904 341.238 -78.2594 358.74 -174.496 307.109 -501.076 PRESSAVG: 45735000 35.963 16.4679 -26.326 16.4679 -31.4994 -5.71651 -26.326 -5.71651 -27.9867 GPRESSAVG: 45735000 36.8159 13.8804 -23.1631 16.4107 -31.2662 -5.59835 -28.008 -5.36962 -27.9797 TIMING: 45735000 CPU: 65369.1, 0.00929894/step Wall: 65369.1, 0.00929894/step, 11.0167 hours remaining, 3914.324219 MB of memory 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 1824.8022 10519.7015 6917.2509 88.0874 -81350.3713 433.0660 0.0000 0.0000 24473.7099 -37093.7533 311.0151 -61567.4632 -36904.3384 309.6319 -76.8858 -39.7957 349889.3030 -7.8410 -7.4766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45735000 LDB: ============= START OF LOAD BALANCING ============== 65374.4 LDB: ============== END OF LOAD BALANCING =============== 65374.4 LDB: =============== DONE WITH MIGRATION ================ 65374.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65374.8 LDB: Largest compute 238 load 0.042529 is 12.9% of average load 0.328930 LDB: Average compute 0.011242 is 3.4% of average load 0.328930 LDB: TIME 65374.8 LOAD: AVG 0.32893 MAX 0.358841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65374.8 LOAD: AVG 0.32893 MAX 0.358841 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65374.8 LOAD: AVG 0.32893 MAX 0.346428 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65374.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65374.8 PRESSURE: 45735500 294.392 -44.585 6.73975 -44.585 715.142 -297.569 6.73975 -297.569 386.353 GPRESSURE: 45735500 418.624 -187.558 -118.794 2.80581 674.703 -421.592 155.068 -308.092 323.936 PRESSAVG: 45735500 20.2699 28.1082 -1.15457 28.1082 -20.8365 -12.7582 -1.15457 -12.7582 1.9726 GPRESSAVG: 45735500 18.2611 28.5539 -3.03879 27.2724 -20.473 -13.3511 -0.352242 -11.2306 3.54857 TIMING: 45735500 CPU: 65373.8, 0.00933101/step Wall: 65373.8, 0.00933101/step, 11.0534 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45735500 1869.2155 10577.8228 6869.8340 80.4705 -81655.5369 833.6429 0.0000 0.0000 24200.0222 -37224.5290 307.5370 -61424.5512 -37044.3132 308.5933 465.2956 472.4210 349414.7400 0.4687 0.4455 PRESSURE: 45736000 -30.9737 225.787 168.115 225.787 306.879 -255.608 168.115 -255.608 -126.62 GPRESSURE: 45736000 -113.223 163.53 32.9677 142.191 280.26 -268.106 181.453 -197.112 21.0116 PRESSAVG: 45736000 -34.1049 18.8728 20.6039 18.8728 34.8477 2.63136 20.6039 2.63136 16.9788 GPRESSAVG: 45736000 -35.4204 18.1618 20.3259 19.6902 33.4682 4.93036 22.0088 3.90919 17.9246 TIMING: 45736000 CPU: 65378.5, 0.00933418/step Wall: 65378.5, 0.00933418/step, 11.0558 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45736000 1849.4416 10513.1276 6848.9239 95.4918 -81417.0990 514.8712 0.0000 0.0000 24425.4840 -37169.7589 310.4022 -61595.2429 -36990.8288 309.0061 49.7617 62.6830 349593.7217 5.9072 5.3241 PRESSURE: 45736500 -73.7201 171.99 69.0395 171.99 399.077 47.2351 69.0395 47.2351 181.085 GPRESSURE: 45736500 66.4926 101.109 69.2027 66.1188 291.1 138.633 17.6175 -227.345 195.749 PRESSAVG: 45736500 -43.8437 42.4914 28.4463 42.4914 34.3172 -85.1561 28.4463 -85.1561 -2.03705 GPRESSAVG: 45736500 -42.5566 41.3216 27.5038 46.1754 34.2263 -85.6798 28.8839 -86.014 -2.90007 TIMING: 45736500 CPU: 65383.1, 0.00927623/step Wall: 65383.1, 0.00927623/step, 10.9859 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45736500 1950.7405 10391.9802 6887.2672 84.9530 -81524.1431 658.6529 0.0000 0.0000 24521.9944 -37028.5549 311.6287 -61550.5493 -36847.8690 310.4446 168.8139 184.4471 350055.5742 -3.8545 -3.7434 LDB: ============= START OF LOAD BALANCING ============== 65389.3 LDB: ============== END OF LOAD BALANCING =============== 65389.3 LDB: =============== DONE WITH MIGRATION ================ 65389.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65389.6 LDB: Largest compute 454 load 0.043016 is 13.1% of average load 0.328977 LDB: Average compute 0.011243 is 3.4% of average load 0.328977 LDB: TIME 65389.6 LOAD: AVG 0.328977 MAX 0.360049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65389.6 LOAD: AVG 0.328977 MAX 0.360049 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65389.6 LOAD: AVG 0.328977 MAX 0.346384 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65389.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65389.7 PRESSURE: 45737000 411.553 -179.587 254.007 -179.587 -123.768 -293.884 254.007 -293.884 -301.523 GPRESSURE: 45737000 514.531 30.9067 283.528 -64.3936 -97.7547 -261.292 55.4641 -200.592 -357.701 PRESSAVG: 45737000 8.14992 9.16079 19.7419 9.16079 19.8007 -57.2747 19.7419 -57.2747 -10.293 GPRESSAVG: 45737000 9.1938 9.07582 21.7485 7.80236 18.0456 -57.4448 18.917 -58.0514 -11.6371 TIMING: 45737000 CPU: 65387.7, 0.00927703/step Wall: 65387.7, 0.00927703/step, 10.9856 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45737000 1964.7265 10590.9192 6937.5545 77.4942 -81338.2499 534.3346 0.0000 0.0000 24486.2879 -36746.9329 311.1749 -61233.2209 -36581.0720 311.9778 -4.5791 19.6919 350907.3361 5.8859 5.2008 PRESSURE: 45737500 -198.477 -0.962541 -142.677 -0.962541 273.446 135.326 -142.677 135.326 -85.8785 GPRESSURE: 45737500 27.5771 20.224 -73.5674 10.7853 355.887 176.552 -86.4738 194.849 -350.987 PRESSAVG: 45737500 24.8773 28.0059 1.87651 28.0059 -11.6681 12.9211 1.87651 12.9211 9.55979 GPRESSAVG: 45737500 25.9873 30.2427 -0.423736 27.5561 -12.3216 14.4541 1.12436 12.9548 8.72169 TIMING: 45737500 CPU: 65392.3, 0.00918715/step Wall: 65392.3, 0.00918715/step, 10.8778 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45737500 1968.1606 10399.7556 6907.0293 98.7722 -81409.0821 701.7247 0.0000 0.0000 24651.7910 -36681.8487 313.2782 -61333.6396 -36498.9180 311.9686 -3.6364 10.8259 350150.5126 7.5897 7.4625 PRESSURE: 45738000 12.7822 51.1699 -62.5929 51.1699 224.736 -128.385 -62.5929 -128.385 168.72 GPRESSURE: 45738000 -25.9723 142.628 -30.7436 111.738 175.92 21.6478 -248.488 -162.434 256.465 PRESSAVG: 45738000 39.9971 79.9047 34.2388 79.9047 -23.6914 0.0504875 34.2388 0.0504876 -2.03289 GPRESSAVG: 45738000 38.5452 78.7825 35.2858 79.0575 -24.0264 -0.980134 33.9248 1.15959 -1.31823 TIMING: 45738000 CPU: 65396.9, 0.00919632/step Wall: 65396.9, 0.00919632/step, 10.8874 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45738000 1888.9954 10460.1937 6831.5125 93.8422 -81400.0215 747.7817 0.0000 0.0000 24572.3831 -36805.3128 312.2690 -61377.6960 -36624.9488 310.4446 135.4128 135.4709 350484.5629 4.7576 4.4002 PRESSURE: 45738500 -53.4798 135.927 -86.3671 135.927 -224.148 360.445 -86.3671 360.445 -234.365 GPRESSURE: 45738500 -114.569 89.4831 -49.3625 303.316 -153.551 157.102 94.1969 271.83 -230.478 PRESSAVG: 45738500 80.0086 63.1957 0.498542 63.1957 -14.5994 -24.0476 0.498542 -24.0476 30.8128 GPRESSAVG: 45738500 81.7461 61.4729 0.18942 63.5486 -15.9125 -26.1743 1.81761 -23.7382 30.2066 TIMING: 45738500 CPU: 65401.6, 0.00925946/step Wall: 65401.6, 0.00925946/step, 10.9609 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45738500 1904.0008 10547.0529 6905.9746 102.0637 -81134.5819 429.1070 0.0000 0.0000 24505.9646 -36740.4184 311.4250 -61246.3830 -36559.8431 311.5546 -170.6645 -166.1994 350160.5709 32.0740 32.0134 LDB: ============= START OF LOAD BALANCING ============== 65404 LDB: ============== END OF LOAD BALANCING =============== 65404 LDB: =============== DONE WITH MIGRATION ================ 65404 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65404.4 LDB: Largest compute 3084 load 0.044827 is 13.6% of average load 0.329264 LDB: Average compute 0.011243 is 3.4% of average load 0.329264 LDB: TIME 65404.4 LOAD: AVG 0.329264 MAX 0.361537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65404.4 LOAD: AVG 0.329264 MAX 0.361537 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65404.4 LOAD: AVG 0.329264 MAX 0.34657 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65404.4 LDB: =============== DONE WITH MIGRATION ================ 65404.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45739000 187.19 -208.5 -341.343 -208.5 216.743 -242.3 -341.343 -242.3 -286.889 GPRESSURE: 45739000 136.16 -6.02833 -376.843 -170.79 259.172 -232.923 -194.257 -220.827 -216.588 PRESSAVG: 45739000 11.5535 49.6885 -28.018 49.6885 -59.7841 28.7423 -28.018 28.7423 -17.175 GPRESSAVG: 45739000 12.567 50.0378 -27.0221 50.3377 -60.1057 29.2943 -26.4168 28.0507 -17.9602 TIMING: 45739000 CPU: 65406.2, 0.00928198/step Wall: 65406.2, 0.00928198/step, 10.9863 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45739000 1907.8788 10406.7178 6897.3952 95.7723 -81444.1470 710.4748 0.0000 0.0000 24594.1622 -36831.7458 312.5458 -61425.9080 -36649.1674 311.2255 39.0144 59.5814 349974.3746 -21.8019 -21.8330 PRESSURE: 45739500 -35.9606 263.526 -225.164 263.526 320.731 -262.412 -225.164 -262.412 424.533 GPRESSURE: 45739500 1.12473 276.967 -108.161 55.1688 389.529 -166.289 -286.68 -242.009 358.119 PRESSAVG: 45739500 10.7666 -11.3821 -15.2251 -11.3821 13.7988 20.1538 -15.2251 20.1538 2.44925 GPRESSAVG: 45739500 10.0386 -13.3409 -14.505 -10.9184 12.1086 21.6798 -14.6987 17.6609 2.56805 TIMING: 45739500 CPU: 65410.8, 0.0092403/step Wall: 65410.8, 0.0092403/step, 10.9356 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45739500 1961.4818 10521.8482 6935.0673 87.2906 -81696.4705 658.6241 0.0000 0.0000 24419.7206 -37112.4379 310.3290 -61532.1585 -36939.4117 311.0473 236.4344 249.5907 349412.1147 9.0049 8.2384 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 185.145 -24.1881 228.569 -24.1881 -337.982 171.73 228.569 171.73 -372.99 GPRESSURE: 45740000 246.957 -207.946 187.979 -55.7014 -241.539 179.468 159.696 140.445 -390.546 PRESSAVG: 45740000 -22.0985 7.62643 -28.3263 7.62643 -37.5771 -21.3494 -28.3263 -21.3494 -4.06602 GPRESSAVG: 45740000 -23.2563 8.77731 -29.5809 6.63113 -35.6377 -21.7255 -28.3017 -19.4053 -5.41547 TIMING: 45740000 CPU: 65415.5, 0.00926314/step Wall: 65415.5, 0.00926314/step, 10.9614 hours remaining, 3914.324219 MB of memory 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 1893.9511 10338.0780 6975.1967 86.6373 -81353.2574 421.5296 0.0000 0.0000 24419.6499 -37218.2146 310.3281 -61637.8646 -37043.7684 310.0315 -175.2759 -128.3757 350045.4287 -21.2472 -21.4365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45740000 LDB: ============= START OF LOAD BALANCING ============== 65418.9 LDB: ============== END OF LOAD BALANCING =============== 65418.9 LDB: =============== DONE WITH MIGRATION ================ 65418.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65419.2 LDB: Largest compute 3084 load 0.044203 is 13.4% of average load 0.329141 LDB: Average compute 0.011228 is 3.4% of average load 0.329141 LDB: TIME 65419.2 LOAD: AVG 0.329141 MAX 0.364876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65419.2 LOAD: AVG 0.329141 MAX 0.364876 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65419.2 LOAD: AVG 0.329141 MAX 0.347032 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65419.2 LDB: =============== DONE WITH MIGRATION ================ 65419.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45740500 -312.475 211.773 66.3963 211.773 -304.318 -178.187 66.3963 -178.187 -214.839 GPRESSURE: 45740500 -322.371 188.632 5.26343 124.388 -222.228 -209.112 188.663 -193.528 -251.148 PRESSAVG: 45740500 -3.64936 10.2417 -35.3274 10.2417 -1.40508 8.32858 -35.3274 8.32858 2.82372 GPRESSAVG: 45740500 -4.75564 9.33598 -35.8128 10.895 -1.54021 8.85864 -33.6424 6.70511 2.78387 TIMING: 45740500 CPU: 65420.1, 0.00934915/step Wall: 65420.1, 0.00934915/step, 11.0619 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45740500 1902.8720 10417.3227 6954.3882 92.9268 -81372.0289 563.1128 0.0000 0.0000 24574.5081 -36866.8984 312.2960 -61441.4064 -36693.8416 310.3865 -277.2107 -265.2492 350638.4899 -0.7436 -1.1707 PRESSURE: 45741000 -203.102 -134.526 114.244 -134.526 -119.204 -231.469 114.244 -231.469 114.901 GPRESSURE: 45741000 -252.368 -154.265 192.74 -65.3484 -1.53953 -149.714 138.778 -119.798 139.229 PRESSAVG: 45741000 15.1929 33.1394 -34.9343 33.1394 -23.2455 -19.0435 -34.9343 -19.0435 -20.3951 GPRESSAVG: 45741000 16.4841 33.2482 -35.2779 34.9429 -23.4673 -19.6417 -35.9671 -17.3063 -18.4169 TIMING: 45741000 CPU: 65424.7, 0.00921386/step Wall: 65424.7, 0.00921386/step, 10.9005 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45741000 1930.9619 10359.5176 6909.3031 84.3756 -81240.7001 637.4017 0.0000 0.0000 24434.2741 -36884.8661 310.5139 -61319.1402 -36706.0364 311.0221 -69.1352 -38.2263 350405.2188 -9.4826 -8.4667 PRESSURE: 45741500 -162.334 10.4062 304.949 10.4062 212.118 -162.319 304.949 -162.319 335.115 GPRESSURE: 45741500 -163.315 -120.04 426.969 -71.304 296.248 -224.815 156.213 -266.494 377.407 PRESSAVG: 45741500 12.982 65.0077 -57.9723 65.0077 -5.34745 2.00041 -57.9723 2.00041 -28.7682 GPRESSAVG: 45741500 13.0022 63.09 -58.1942 66.3204 -5.87812 3.31837 -59.5677 0.748127 -29.9605 TIMING: 45741500 CPU: 65429.4, 0.0092207/step Wall: 65429.4, 0.00922069/step, 10.9073 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45741500 1889.0719 10331.3378 6896.0353 91.6632 -81455.5341 680.6280 0.0000 0.0000 24418.8452 -37147.9527 310.3179 -61566.7979 -36960.9223 310.1566 128.2996 170.1134 348842.2047 -7.0446 -7.6121 LDB: ============= START OF LOAD BALANCING ============== 65433.7 LDB: ============== END OF LOAD BALANCING =============== 65433.7 LDB: =============== DONE WITH MIGRATION ================ 65433.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65434 LDB: Largest compute 3083 load 0.045197 is 13.6% of average load 0.331303 LDB: Average compute 0.011244 is 3.4% of average load 0.331303 LDB: TIME 65434 LOAD: AVG 0.331303 MAX 0.360164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65434 LOAD: AVG 0.331303 MAX 0.360164 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65434 LOAD: AVG 0.331303 MAX 0.349168 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65434.1 LDB: =============== DONE WITH MIGRATION ================ 65434.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45742000 52.0697 12.398 -179.326 12.398 71.7516 -103.747 -179.326 -103.747 -339.075 GPRESSURE: 45742000 101.581 172.652 -219.461 75.5525 57.6961 22.4824 -177.719 25.3867 -215.355 PRESSAVG: 45742000 -32.1027 -21.6669 -41.6472 -21.6669 -2.74111 -36.6973 -41.6472 -36.6973 -14.9318 GPRESSAVG: 45742000 -32.2084 -19.6032 -42.6518 -22.0864 -1.49101 -37.9159 -38.7997 -35.7488 -13.7555 TIMING: 45742000 CPU: 65434, 0.00930075/step Wall: 65434, 0.00930076/step, 11.0007 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45742000 1923.3772 10322.1521 6910.1027 88.2382 -81314.9323 561.8672 0.0000 0.0000 24248.9983 -37260.1966 308.1594 -61509.1948 -37080.1144 309.7669 -71.7513 -18.6927 350236.8004 -16.5919 -15.8183 PRESSURE: 45742500 -78.6287 -131.856 -115.133 -131.856 -400.883 61.3556 -115.133 61.3556 -73.223 GPRESSURE: 45742500 -53.2038 -144.829 -231.403 -213.382 -373.657 141.897 -52.0303 -28.1141 -73.5433 PRESSAVG: 45742500 -22.6116 62.2982 -63.675 62.2982 31.2989 46.7454 -63.675 46.7454 24.303 GPRESSAVG: 45742500 -21.8559 61.5468 -64.5519 62.3744 31.0441 47.036 -64.0861 45.9232 24.2916 TIMING: 45742500 CPU: 65438.6, 0.009208/step Wall: 65438.6, 0.009208/step, 10.8897 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45742500 1892.6605 10385.5329 6912.3515 91.0599 -81410.4605 565.3201 0.0000 0.0000 24400.3279 -37163.2077 310.0825 -61563.5356 -36981.1434 309.4332 -184.2448 -166.8014 349823.3603 10.9968 11.1599 PRESSURE: 45743000 239.486 214.949 241.771 214.949 311.086 -121.497 241.771 -121.497 90.1855 GPRESSURE: 45743000 247.119 304.623 214.895 -29.8569 296.249 -77.7788 279.438 -23.2645 184.239 PRESSAVG: 45743000 17.3743 82.0162 -0.875479 82.0162 -70.848 35.1922 -0.875479 35.1922 -11.3166 GPRESSAVG: 45743000 16.6176 84.0746 -1.48081 81.9738 -70.9056 34.0882 -2.04809 36.6134 -11.2148 TIMING: 45743000 CPU: 65443.3, 0.00936598/step Wall: 65443.3, 0.00936598/step, 11.0753 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45743000 1894.6421 10366.4367 6938.0568 94.6833 -81475.2556 685.1119 0.0000 0.0000 24410.5743 -37085.7504 310.2128 -61496.3247 -36911.0418 309.7736 213.5859 242.5355 348813.5035 -21.5968 -21.8343 LDB: ============= START OF LOAD BALANCING ============== 65448.6 LDB: ============== END OF LOAD BALANCING =============== 65448.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65448.6 LDB: ============= START OF LOAD BALANCING ============== 65448.9 LDB: Largest compute 3084 load 0.046533 is 14.1% of average load 0.329772 LDB: Average compute 0.011250 is 3.4% of average load 0.329772 LDB: TIME 65448.9 LOAD: AVG 0.329772 MAX 0.355401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65448.9 LOAD: AVG 0.329772 MAX 0.355401 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65448.9 LOAD: AVG 0.329772 MAX 0.347593 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65448.9 LDB: =============== DONE WITH MIGRATION ================ 65448.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45743500 475.961 -261.889 240.148 -261.889 435.474 49.2249 240.148 49.2249 371.093 GPRESSURE: 45743500 506.094 -307.903 52.0891 -340.248 362.019 -27.6027 203.566 464.783 471.412 PRESSAVG: 45743500 6.76294 15.8528 -5.18285 15.8528 20.7161 -5.80802 -5.18285 -5.80802 8.2593 GPRESSAVG: 45743500 6.12489 17.2898 -4.56289 16.5666 20.0147 -5.63586 -4.64034 -6.84622 7.83622 TIMING: 45743500 CPU: 65448, 0.00935751/step Wall: 65448, 0.00935751/step, 11.064 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45743500 1903.4191 10396.0785 6852.6102 96.3471 -81265.4344 534.1600 0.0000 0.0000 24305.4931 -37177.3263 308.8774 -61482.8194 -37003.0344 310.7334 427.5094 446.5084 348947.5218 11.9128 11.3253 PRESSURE: 45744000 -172.206 149.451 -0.643743 149.451 -54.3651 -12.6548 -0.643743 -12.6548 -300.897 GPRESSURE: 45744000 -193.683 243.236 -99.3862 131.484 -11.7871 0.420206 -178.066 -220.023 -252.79 PRESSAVG: 45744000 8.524 -27.7054 71.4311 -27.7054 -25.0727 -21.8378 71.4311 -21.8378 7.70922 GPRESSAVG: 45744000 9.54326 -30.4222 72.5733 -26.1828 -25.4361 -21.3895 71.4049 -24.1394 7.32052 TIMING: 45744000 CPU: 65452.6, 0.00928111/step Wall: 65452.6, 0.00928111/step, 10.9723 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45744000 1916.8584 10472.8984 6847.3891 86.6852 -81352.9086 698.3242 0.0000 0.0000 24457.0068 -36873.7464 310.8028 -61330.7532 -36698.9112 309.9035 -175.8225 -152.7534 348613.5777 -2.9465 -2.8574 PRESSURE: 45744500 89.5243 -220.051 -151.72 -220.051 90.7675 68.4247 -151.72 68.4247 599.263 GPRESSURE: 45744500 123.832 -242.481 -232.675 -232.134 276.693 64.723 -168.011 -145.277 495.823 PRESSAVG: 45744500 70.1205 1.57439 -27.9702 1.57439 -63.2967 8.07336 -27.9702 8.07336 -16.8399 GPRESSAVG: 45744500 68.9876 2.63875 -28.0293 -0.145243 -62.0376 7.95328 -27.309 7.54573 -16.5363 TIMING: 45744500 CPU: 65457.3, 0.00929739/step Wall: 65457.3, 0.00929739/step, 10.9903 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45744500 1875.5755 10442.5469 6851.9540 99.3008 -81177.5107 621.5592 0.0000 0.0000 24637.3142 -36649.2601 313.0942 -61286.5742 -36470.4385 311.2809 259.8517 298.7827 349012.9819 -3.3387 -3.1954 LDB: ============= START OF LOAD BALANCING ============== 65463.4 LDB: ============== END OF LOAD BALANCING =============== 65463.4 LDB: =============== DONE WITH MIGRATION ================ 65463.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65463.8 LDB: Largest compute 3083 load 0.044015 is 13.4% of average load 0.328706 LDB: Average compute 0.011209 is 3.4% of average load 0.328706 LDB: TIME 65463.8 LOAD: AVG 0.328706 MAX 0.353686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65463.8 LOAD: AVG 0.328706 MAX 0.353686 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65463.8 LOAD: AVG 0.328706 MAX 0.346456 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65463.8 LDB: =============== DONE WITH MIGRATION ================ 65463.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45745000 WRITING COORDINATES TO RESTART FILE AT STEP 45745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45745000 -181.499 110.437 222.93 110.437 -165.191 297.204 222.93 297.204 70.9356 GPRESSURE: 45745000 -247.436 48.1784 379.804 65.406 -186.282 250.709 179.861 55.5181 167.236 PRESSAVG: 45745000 18.0378 21.8666 -11.2975 21.8666 -76.5807 -43.2305 -11.2975 -43.2305 -10.6075 GPRESSAVG: 45745000 18.4958 21.0943 -12.391 23.337 -77.1682 -43.369 -10.6508 -43.7142 -11.3854 TIMING: 45745000 CPU: 65462, 0.009454/step Wall: 65462, 0.009454/step, 11.1741 hours remaining, 3914.324219 MB of memory 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 1942.0624 10342.9948 6952.6025 96.2037 -81308.0924 610.6608 0.0000 0.0000 24449.0034 -36914.5647 310.7011 -61363.5682 -36734.2676 311.4098 -91.9181 -88.8273 351319.9912 -23.0501 -23.3526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45745000 PRESSURE: 45745500 -55.8625 388.488 -223.073 388.488 -772.641 41.4201 -223.073 41.4201 -492.467 GPRESSURE: 45745500 59.8275 358.871 -183.698 361.376 -805.645 -48.5692 -81.9883 140.458 -503.568 PRESSAVG: 45745500 -54.5944 44.9163 14.4652 44.9163 -18.4605 8.62396 14.4652 8.62396 24.1678 GPRESSAVG: 45745500 -52.7888 46.5385 15.5105 44.113 -19.0108 6.9861 14.9365 10.8809 25.2525 TIMING: 45745500 CPU: 65466.7, 0.00936338/step Wall: 65466.7, 0.00936338/step, 11.0657 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45745500 1874.1602 10490.9445 6918.1398 90.6942 -81535.5080 590.6114 0.0000 0.0000 24562.9922 -37007.9658 312.1497 -61570.9579 -36841.2906 310.3685 -440.3235 -416.4619 347233.1871 -16.2957 -15.5157 PRESSURE: 45746000 -927.902 80.8629 -85.5648 80.8629 -478.92 -31.8324 -85.5648 -31.8324 -341.366 GPRESSURE: 45746000 -890.917 -29.1131 -320.59 105.395 -481.87 -49.049 -143.859 -90.481 -292.705 PRESSAVG: 45746000 25.1146 39.6075 -2.4269 39.6075 -19.2797 45.4137 -2.4269 45.4137 7.94669 GPRESSAVG: 45746000 23.0422 37.2882 -2.54702 41.64 -17.2762 47.8592 -2.54132 44.2748 7.14318 TIMING: 45746000 CPU: 65471.4, 0.00944018/step Wall: 65471.4, 0.00944018/step, 11.1551 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45746000 1934.9298 10418.4723 6839.2072 84.7713 -80880.9370 220.1605 0.0000 0.0000 24453.8642 -36929.5317 310.7629 -61383.3959 -36747.8448 311.3111 -582.7294 -555.1641 349744.0260 4.5939 4.3031 PRESSURE: 45746500 -280.772 -221.808 151.328 -221.808 -544.442 5.99303 151.328 5.99303 -616.212 GPRESSURE: 45746500 -348.295 -224.563 48.1591 -236.913 -377.49 -82.3413 20.7438 57.1823 -663.167 PRESSAVG: 45746500 13.2412 47.8939 -48.162 47.8939 59.1974 -26.5604 -48.162 -26.5604 6.93142 GPRESSAVG: 45746500 13.4178 49.7222 -48.7719 46.0972 58.6271 -26.0559 -46.7447 -26.7643 7.10727 TIMING: 45746500 CPU: 65476.1, 0.00939718/step Wall: 65476.1, 0.00939718/step, 11.103 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45746500 1913.1779 10446.7785 6908.6999 98.7963 -81138.5327 304.6642 0.0000 0.0000 24632.9282 -36833.4877 313.0385 -61466.4159 -36647.9087 311.8257 -480.4754 -462.9841 350658.5037 26.4567 26.3840 LDB: ============= START OF LOAD BALANCING ============== 65478.5 LDB: ============== END OF LOAD BALANCING =============== 65478.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65478.6 LDB: ============= START OF LOAD BALANCING ============== 65478.9 LDB: Largest compute 3083 load 0.047363 is 14.4% of average load 0.328665 LDB: Average compute 0.011238 is 3.4% of average load 0.328665 LDB: TIME 65478.9 LOAD: AVG 0.328665 MAX 0.360319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65478.9 LOAD: AVG 0.328665 MAX 0.360319 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65478.9 LOAD: AVG 0.328665 MAX 0.346504 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65478.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65478.9 PRESSURE: 45747000 -130.22 144.443 -127.432 144.443 -1076.72 -41.9665 -127.432 -41.9665 -246.752 GPRESSURE: 45747000 -126.014 44.139 -186.575 -100.629 -1051.7 23.8448 -6.75119 71.1048 -197.07 PRESSAVG: 45747000 -0.154975 10.443 -86.1609 10.443 -33.5133 -28.7233 -86.1609 -28.7233 -6.36686 GPRESSAVG: 45747000 0.346606 11.3578 -85.6588 8.94281 -30.7415 -29.4809 -86.0143 -28.2642 -8.39322 TIMING: 45747000 CPU: 65480.8, 0.00934658/step Wall: 65480.8, 0.00934658/step, 11.0419 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45747000 1946.7594 10590.2152 6938.6110 85.4414 -81471.9609 555.3024 0.0000 0.0000 24377.9953 -36977.6363 309.7987 -61355.6316 -36812.7815 312.1447 -484.5642 -458.2629 349488.6891 -13.3451 -12.9294 PRESSURE: 45747500 127.238 124.283 -30.9078 124.283 353.577 -135.471 -30.9078 -135.471 233.283 GPRESSURE: 45747500 163.972 334.308 -99.0686 217.104 374.948 -231.495 -64.0753 -45.6938 168.295 PRESSAVG: 45747500 -13.1402 57.1522 -29.0745 57.1522 21.0391 -4.48587 -29.0745 -4.48587 -19.7536 GPRESSAVG: 45747500 -13.1093 55.1612 -30.3708 60.0094 19.2747 -6.15798 -30.0441 -5.05622 -18.6836 TIMING: 45747500 CPU: 65485.4, 0.00933977/step Wall: 65485.4, 0.00933977/step, 11.0326 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45747500 1887.0021 10540.2417 6901.4094 84.4229 -81281.1181 405.7147 0.0000 0.0000 24409.3627 -37052.9647 310.1974 -61462.3273 -36885.1726 311.2167 238.0327 235.7387 348883.5126 -3.9516 -4.1728 PRESSURE: 45748000 -61.1185 -365.812 -20.0978 -365.812 -598.753 108.451 -20.0978 108.451 -117.322 GPRESSURE: 45748000 -150.02 -137.686 8.39305 -153.276 -626.059 306.408 -137.641 84.927 44.4578 PRESSAVG: 45748000 10.7753 23.5381 -27.7002 23.5381 -15.3433 15.1641 -27.7002 15.1641 11.82 GPRESSAVG: 45748000 9.3327 25.448 -27.7251 23.748 -13.5596 14.1075 -28.9612 14.728 13.1418 TIMING: 45748000 CPU: 65490.1, 0.00938985/step Wall: 65490.1, 0.00938985/step, 11.0905 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45748000 1938.6618 10435.7077 6853.4659 95.1852 -81399.8852 548.6557 0.0000 0.0000 24454.3662 -37073.8427 310.7693 -61528.2089 -36894.7247 310.2395 -259.0646 -243.8737 349317.3895 2.4173 2.9716 LDB: ============= START OF LOAD BALANCING ============== 65493.5 LDB: ============== END OF LOAD BALANCING =============== 65493.5 LDB: =============== DONE WITH MIGRATION ================ 65493.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65493.9 LDB: Largest compute 3083 load 0.044291 is 13.4% of average load 0.330043 LDB: Average compute 0.011241 is 3.4% of average load 0.330043 LDB: TIME 65493.9 LOAD: AVG 0.330043 MAX 0.358777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65493.9 LOAD: AVG 0.330043 MAX 0.358777 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65493.9 LOAD: AVG 0.330043 MAX 0.347817 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65493.9 LDB: =============== DONE WITH MIGRATION ================ 65493.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45748500 -30.2634 127.515 -117.757 127.515 31.6505 -296.549 -117.757 -296.549 -286.283 GPRESSURE: 45748500 128.794 256.543 -128.586 -18.6226 -22.9565 -375.064 -151.301 -271.894 -371.8 PRESSAVG: 45748500 34.3912 12.0396 8.75914 12.0396 -76.3449 25.7654 8.75914 25.7654 15.7221 GPRESSAVG: 45748500 35.0226 13.3857 9.20412 12.0666 -76.6327 24.8688 10.6947 22.8822 15.0214 TIMING: 45748500 CPU: 65494.8, 0.0093553/step Wall: 65494.8, 0.0093553/step, 11.0483 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45748500 1930.6048 10496.9040 6856.8225 84.8895 -81430.4229 572.2107 0.0000 0.0000 24499.1357 -36989.8557 311.3382 -61488.9914 -36796.0946 310.7551 -94.9651 -88.6543 350282.2593 -8.7439 -8.8629 PRESSURE: 45749000 287.678 -48.8173 46.2268 -48.8173 80.5408 249.198 46.2268 249.198 101.248 GPRESSURE: 45749000 250.723 -74.9337 95.2124 -66.2736 163.898 205.374 54.6065 427.591 150.673 PRESSAVG: 45749000 61.9853 28.7782 -71.1453 28.7782 -22.4605 43.1914 -71.1453 43.1914 3.53767 GPRESSAVG: 45749000 62.0965 24.1009 -73.3359 28.2465 -22.1605 44.4781 -71.3297 43.3802 3.13275 TIMING: 45749000 CPU: 65499.5, 0.0093543/step Wall: 65499.5, 0.0093543/step, 11.0459 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45749000 1867.0764 10514.4837 6972.9345 83.4747 -81532.9145 592.4152 0.0000 0.0000 24332.1665 -37170.3635 309.2163 -61502.5300 -36993.0882 310.6920 156.4890 188.4314 348573.0052 14.3542 14.3562 PRESSURE: 45749500 -67.5708 359.467 29.6637 359.467 -314.131 -67.0631 29.6637 -67.0631 -170.105 GPRESSURE: 45749500 -131.425 287.561 48.0775 334.209 -142.051 -5.59549 -17.1261 -15.1008 -261.627 PRESSAVG: 45749500 10.7356 80.6829 -106.145 80.6829 -22.5299 -49.6537 -106.145 -49.6537 -17.0893 GPRESSAVG: 45749500 10.724 81.1889 -106.376 80.089 -20.9543 -49.6957 -106.455 -51.0573 -17.0704 TIMING: 45749500 CPU: 65504.2, 0.00941367/step Wall: 65504.2, 0.00941367/step, 11.1147 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45749500 1899.1828 10503.2342 6912.6329 103.2757 -81698.7681 683.3411 0.0000 0.0000 24419.8626 -37177.2389 310.3308 -61597.1015 -37003.5685 310.2937 -183.9354 -178.3678 350180.1762 -9.6279 -9.1002 LDB: ============= START OF LOAD BALANCING ============== 65508.5 LDB: ============== END OF LOAD BALANCING =============== 65508.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65508.5 LDB: ============= START OF LOAD BALANCING ============== 65508.9 LDB: Largest compute 238 load 0.043170 is 13.1% of average load 0.329780 LDB: Average compute 0.011228 is 3.4% of average load 0.329780 LDB: TIME 65508.9 LOAD: AVG 0.32978 MAX 0.357393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65508.9 LOAD: AVG 0.32978 MAX 0.357393 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65508.9 LOAD: AVG 0.32978 MAX 0.347543 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65508.9 LDB: =============== DONE WITH MIGRATION ================ 65508.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45750000 80.9493 -103.281 167.95 -103.281 494.164 -349.855 167.95 -349.855 286.663 GPRESSURE: 45750000 59.1875 -27.5589 104.632 33.1842 470.725 -566.921 300.621 -183.01 332.66 PRESSAVG: 45750000 -26.3067 12.8634 -25.632 12.8634 0.529874 11.2904 -25.632 11.2904 -4.76595 GPRESSAVG: 45750000 -25.4653 12.1867 -25.296 10.6668 -0.668247 11.8295 -25.4359 11.629 -4.84518 TIMING: 45750000 CPU: 65508.9, 0.00940254/step Wall: 65508.9, 0.00940254/step, 11.1002 hours remaining, 3914.324219 MB of memory 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 1923.2716 10373.1687 6892.8501 80.5606 -81349.8787 657.5181 0.0000 0.0000 24261.6107 -37160.8989 308.3197 -61422.5096 -36986.9354 309.2867 287.2588 287.5243 350035.0810 -10.1809 -10.3262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45750000 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: 45750500 -16.0175 278.801 -301.198 278.801 44.5202 114.882 -301.198 114.882 -312.384 GPRESSURE: 45750500 -33.0185 488.542 -314.002 147.169 153.899 239.587 -272.834 37.7747 -356.144 PRESSAVG: 45750500 -9.12026 18.4147 18.5552 18.4147 38.9706 -31.4694 18.5552 -31.4694 -23.7556 GPRESSAVG: 45750500 -9.15761 19.2336 16.2982 18.5152 39.0202 -29.929 20.0956 -31.6416 -23.742 TIMING: 45750500 CPU: 65513.6, 0.00938343/step Wall: 65513.6, 0.00938343/step, 11.0764 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45750500 1932.8225 10392.3302 6907.6949 85.8159 -81525.5310 586.7742 0.0000 0.0000 24704.3249 -36915.7684 313.9458 -61620.0933 -36731.7490 310.1319 -94.6272 -78.4211 348271.0795 2.0316 2.0402 PRESSURE: 45751000 -256.983 97.2596 -385.936 97.2596 -399.869 159.393 -385.936 159.393 -432.493 GPRESSURE: 45751000 -220.718 -1.94467 -165.217 73.9792 -431.049 106.622 -282.891 196.466 -445.98 PRESSAVG: 45751000 -2.15013 32.8451 -6.12042 32.8451 55.7522 -1.78926 -6.12042 -1.78926 -4.88527 GPRESSAVG: 45751000 -1.42319 31.216 -6.27613 33.827 54.8378 -3.05299 -6.67831 -3.29633 -3.89605 TIMING: 45751000 CPU: 65518.2, 0.00931852/step Wall: 65518.2, 0.00931852/step, 10.9984 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45751000 1876.1172 10424.8328 6843.1785 81.3222 -81446.8358 604.0529 0.0000 0.0000 24516.3034 -37101.0288 311.5564 -61617.3322 -36918.7934 311.2784 -363.1149 -365.9157 350090.9144 16.2389 16.5062 LDB: ============= START OF LOAD BALANCING ============== 65523.5 LDB: ============== END OF LOAD BALANCING =============== 65523.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65523.5 LDB: ============= START OF LOAD BALANCING ============== 65523.9 LDB: Largest compute 3084 load 0.043174 is 13.1% of average load 0.330408 LDB: Average compute 0.011230 is 3.4% of average load 0.330408 LDB: TIME 65523.9 LOAD: AVG 0.330408 MAX 0.358446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65523.9 LOAD: AVG 0.330408 MAX 0.358446 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65523.9 LOAD: AVG 0.330408 MAX 0.348359 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65523.9 LDB: =============== DONE WITH MIGRATION ================ 65523.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45751500 -186.555 171.261 -59.9316 171.261 -151.449 -177.254 -59.9316 -177.254 -210.621 GPRESSURE: 45751500 -141.55 349.56 -10.5368 41.9895 -244.409 -20.8165 -69.5135 -96.9861 -152.275 PRESSAVG: 45751500 -40.2417 11.8989 -25.8232 11.8989 24.8028 40.3954 -25.8232 40.3954 -0.463779 GPRESSAVG: 45751500 -41.2564 12.3065 -27.4305 13.2105 26.2671 39.6221 -25.3546 40.8255 -1.78601 TIMING: 45751500 CPU: 65522.9, 0.00940378/step Wall: 65522.9, 0.00940378/step, 11.0978 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45751500 1905.3499 10429.3288 6827.1701 80.4728 -81122.3642 418.6625 0.0000 0.0000 24189.8560 -37271.5240 307.4078 -61461.3800 -37096.9530 309.4622 -182.8749 -179.4111 350868.2757 -5.3009 -5.5918 PRESSURE: 45752000 510.018 38.4917 54.3519 38.4917 194.058 218.804 54.3519 218.804 429.36 GPRESSURE: 45752000 624.298 35.8641 4.21408 -20.7554 291.786 194.069 -38.3251 159.244 385.598 PRESSAVG: 45752000 -1.18125 -1.42028 8.54405 -1.42028 41.3242 45.647 8.54405 45.647 11.0789 GPRESSAVG: 45752000 -1.70082 -4.40858 9.14944 -1.42124 41.3286 47.2927 7.9301 45.3828 9.86411 TIMING: 45752000 CPU: 65527.6, 0.00931155/step Wall: 65527.6, 0.00931155/step, 10.9876 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45752000 1947.6037 10350.1565 6952.2703 86.0177 -81682.9392 852.0162 0.0000 0.0000 24278.5428 -37216.3319 308.5349 -61494.8748 -37036.8675 309.5083 377.8119 433.8936 348642.3552 17.0740 16.4973 PRESSURE: 45752500 255.235 -62.7146 -137.93 -62.7146 270.746 -86.9671 -137.93 -86.9671 -39.4631 GPRESSURE: 45752500 247.656 38.2825 91.6499 -66.9784 103.141 23.8333 -96.2318 -10.1106 71.2345 PRESSAVG: 45752500 22.6575 8.20634 -26.5569 8.20634 12.6138 27.9635 -26.5569 27.9635 -19.5187 GPRESSAVG: 45752500 21.466 11.34 -28.062 8.42516 12.5286 26.2548 -28.0374 27.2627 -19.8565 TIMING: 45752500 CPU: 65532.3, 0.00932792/step Wall: 65532.3, 0.00932792/step, 11.0056 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45752500 1873.2092 10442.7593 6876.5321 84.5919 -81633.0211 767.3914 0.0000 0.0000 24304.8337 -37283.7035 308.8690 -61588.5371 -37112.9429 309.4967 162.1726 140.6773 349401.3669 5.2509 4.7127 LDB: ============= START OF LOAD BALANCING ============== 65538.4 LDB: ============== END OF LOAD BALANCING =============== 65538.4 LDB: =============== DONE WITH MIGRATION ================ 65538.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65538.8 LDB: Largest compute 590 load 0.042296 is 12.9% of average load 0.329096 LDB: Average compute 0.011220 is 3.4% of average load 0.329096 LDB: TIME 65538.8 LOAD: AVG 0.329096 MAX 0.352314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65538.8 LOAD: AVG 0.329096 MAX 0.352314 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65538.8 LOAD: AVG 0.329096 MAX 0.346788 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65538.8 LDB: =============== DONE WITH MIGRATION ================ 65538.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45753000 -156.13 291.473 -374.569 291.473 -370.813 -363.614 -374.569 -363.614 -67.7591 GPRESSURE: 45753000 -123.269 275.361 -270.661 244.784 -336.643 -458.365 -448.95 -243.489 -90.0855 PRESSAVG: 45753000 -3.44952 20.1234 2.84957 20.1234 -8.31751 -55.4429 2.84957 -55.4429 7.16153 GPRESSAVG: 45753000 -3.74909 19.2927 2.00279 21.9486 -8.3227 -55.8092 3.99206 -56.2796 6.61823 TIMING: 45753000 CPU: 65536.9, 0.00929584/step Wall: 65536.9, 0.00929584/step, 10.9665 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45753000 1876.9164 10477.5823 6922.6045 98.3676 -81265.4787 510.6668 0.0000 0.0000 24232.5610 -37146.7800 307.9505 -61379.3410 -36961.9809 308.7567 -198.2341 -183.3322 351369.1912 -1.5352 -1.8179 PRESSURE: 45753500 -139.305 236.508 197.333 236.508 2.63855 -101.667 197.333 -101.667 -179.634 GPRESSURE: 45753500 -181.004 171.981 174.667 106.884 -28.3275 -95.6236 83.8948 -88.3113 -114.512 PRESSAVG: 45753500 -50.3751 29.4514 -36.5067 29.4514 31.0498 35.9424 -36.5067 35.9424 -2.74947 GPRESSAVG: 45753500 -49.8368 27.7628 -35.0544 29.8309 29.8873 33.9985 -36.8242 35.6489 -3.19491 TIMING: 45753500 CPU: 65541.5, 0.00922081/step Wall: 65541.5, 0.00922081/step, 10.8767 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45753500 1946.8453 10322.9101 6908.0449 84.4606 -81540.1958 562.0555 0.0000 0.0000 24357.3350 -37358.5444 309.5362 -61715.8793 -37179.7660 308.9018 -105.4334 -107.9478 350461.2104 -7.3583 -7.7148 PRESSURE: 45754000 159.091 273.674 -125.769 273.674 238.273 -239.515 -125.769 -239.515 -378.93 GPRESSURE: 45754000 130.846 136.421 -39.7838 196.426 245.402 -298.805 -130.911 -287.74 -257.196 PRESSAVG: 45754000 -81.2011 -9.57417 -31.4384 -9.57417 71.0582 -39.233 -31.4384 -39.233 0.461267 GPRESSAVG: 45754000 -81.3358 -10.47 -29.8378 -7.45992 74.348 -38.9081 -28.9187 -39.328 0.534075 TIMING: 45754000 CPU: 65546.2, 0.00930548/step Wall: 65546.2, 0.00930548/step, 10.9753 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45754000 1883.2208 10437.7054 6889.2939 89.6226 -81539.0764 635.2127 0.0000 0.0000 24209.8374 -37394.1836 307.6618 -61604.0210 -37212.9366 308.8932 6.1444 39.6842 351081.9620 -3.2272 -2.1512 PRESSURE: 45754500 -451.402 -200.83 169.585 -200.83 -136.914 133.184 169.585 133.184 -27.0307 GPRESSURE: 45754500 -405.565 -214.42 237.753 -91.9621 -201.407 44.6515 109.66 100.284 23.5611 PRESSAVG: 45754500 -2.56387 20.9376 -30.7642 20.9376 -13.5583 -18.0213 -30.7642 -18.0213 -3.95408 GPRESSAVG: 45754500 -1.75867 22.4442 -30.2274 23.5642 -15.4376 -18.5603 -31.9646 -19.5807 -3.37866 TIMING: 45754500 CPU: 65550.8, 0.00930756/step Wall: 65550.8, 0.00930756/step, 10.9765 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45754500 1926.9704 10391.9406 6913.1745 93.6111 -81510.4934 474.2290 0.0000 0.0000 24399.5333 -37311.0345 310.0724 -61710.5678 -37124.2141 307.9231 -205.1157 -194.4702 349219.0203 -6.6921 -6.8583 LDB: ============= START OF LOAD BALANCING ============== 65553.3 LDB: ============== END OF LOAD BALANCING =============== 65553.3 LDB: =============== DONE WITH MIGRATION ================ 65553.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65553.7 LDB: Largest compute 3083 load 0.042441 is 12.9% of average load 0.328706 LDB: Average compute 0.011259 is 3.4% of average load 0.328706 LDB: TIME 65553.7 LOAD: AVG 0.328706 MAX 0.35099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65553.7 LOAD: AVG 0.328706 MAX 0.35099 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65553.7 LOAD: AVG 0.328706 MAX 0.346512 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65553.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65553.7 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 -223.237 -5.5828 130.956 -5.5828 92.8097 -394.98 130.956 -394.98 198.919 GPRESSURE: 45755000 -204.703 219.903 214.078 -69.5543 120.447 -358.2 52.7811 -341.131 183.585 PRESSAVG: 45755000 -43.5675 15.6607 29.7703 15.6607 68.1735 -14.2158 29.7703 -14.2158 6.6744 GPRESSAVG: 45755000 -41.5977 14.6267 29.0658 14.7472 67.5766 -14.4091 29.9351 -13.3431 7.07021 TIMING: 45755000 CPU: 65555.5, 0.00929901/step Wall: 65555.5, 0.00929901/step, 10.9651 hours remaining, 3914.324219 MB of memory 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 1889.2038 10377.6350 6858.6326 90.5300 -81382.6672 459.2441 0.0000 0.0000 24566.9992 -37140.4225 312.2006 -61707.4217 -36953.8742 309.5357 22.8307 33.1098 348903.4809 10.4268 11.0164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45755000 PRESSURE: 45755500 -122.673 68.1617 262.164 68.1617 -410.893 24.3673 262.164 24.3673 -273.213 GPRESSURE: 45755500 -70.9395 -72.6201 200.814 88.991 -367.413 -20.4845 242.249 -78.4626 -286.831 PRESSAVG: 45755500 -47.0468 -4.61022 43.7046 -4.61022 -16.5315 -53.411 43.7046 -53.411 -9.41059 GPRESSAVG: 45755500 -47.2329 -5.39511 44.345 -6.11479 -16.1595 -53.5987 42.7411 -51.2966 -8.39978 TIMING: 45755500 CPU: 65560.2, 0.00936019/step Wall: 65560.2, 0.00936018/step, 11.0359 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45755500 1919.7244 10497.1790 6896.4682 89.4719 -81509.1572 529.5022 0.0000 0.0000 24367.2766 -37209.5348 309.6625 -61576.8114 -37030.3837 309.7546 -268.9264 -241.7281 349246.7394 -24.3296 -23.9307 PRESSURE: 45756000 181.565 28.4225 132.263 28.4225 120.197 -186.708 132.263 -186.708 334.465 GPRESSURE: 45756000 299.246 4.29472 -163.793 -28.4406 135.19 10.3397 200.247 -70.2951 245.242 PRESSAVG: 45756000 12.1068 21.9461 20.5235 21.9461 -12.195 -32.8132 20.5235 -32.8132 -25.7036 GPRESSAVG: 45756000 13.1816 23.5124 21.0307 21.9161 -10.6231 -33.2409 20.0048 -32.5587 -25.0772 TIMING: 45756000 CPU: 65564.8, 0.00936211/step Wall: 65564.8, 0.00936212/step, 11.0369 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45756000 1909.3198 10340.2178 6925.2444 80.9217 -81501.7817 659.4023 0.0000 0.0000 24449.2860 -37137.3897 310.7047 -61586.6757 -36958.0324 309.5616 212.0757 226.5594 348893.0391 -8.5973 -7.5062 LDB: ============= START OF LOAD BALANCING ============== 65568.2 LDB: ============== END OF LOAD BALANCING =============== 65568.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65568.2 LDB: ============= START OF LOAD BALANCING ============== 65568.6 LDB: Largest compute 3084 load 0.044866 is 13.6% of average load 0.329300 LDB: Average compute 0.011255 is 3.4% of average load 0.329300 LDB: TIME 65568.6 LOAD: AVG 0.3293 MAX 0.358352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65568.6 LOAD: AVG 0.3293 MAX 0.358352 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65568.6 LOAD: AVG 0.3293 MAX 0.347162 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65568.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65568.6 PRESSURE: 45756500 -71.194 117.645 -465.725 117.645 -314.087 -26.6225 -465.725 -26.6225 -197.372 GPRESSURE: 45756500 0.27949 2.29643 -633.865 91.4031 -299.164 -74.9148 -325.454 97.8286 -135.436 PRESSAVG: 45756500 -57.2633 39.3917 -18.663 39.3917 -7.465 33.4318 -18.663 33.4318 9.18878 GPRESSAVG: 45756500 -55.9308 40.5335 -18.1153 39.027 -6.8792 31.7738 -17.4054 34.4334 6.42172 TIMING: 45756500 CPU: 65569.5, 0.00933727/step Wall: 65569.5, 0.00933727/step, 11.0063 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45756500 1928.8741 10535.7383 6919.2523 89.5888 -81387.6269 457.3252 0.0000 0.0000 24528.1718 -36928.6763 311.7072 -61456.8482 -36748.4537 310.0663 -194.2177 -144.7734 349481.2711 -18.5132 -18.7961 PRESSURE: 45757000 -100.961 -166.407 -297.78 -166.407 446.214 84.3934 -297.78 84.3934 45.5485 GPRESSURE: 45757000 -143.407 -224.459 -207.066 -124.977 498.189 149.86 -395.817 121.773 105.984 PRESSAVG: 45757000 -53.7541 -2.19741 23.382 -2.19741 64.7348 27.4023 23.382 27.4023 -10.0765 GPRESSAVG: 45757000 -54.5906 -2.18783 22.791 -1.76614 65.8404 28.1476 24.5064 26.1177 -8.32314 TIMING: 45757000 CPU: 65574.1, 0.00926892/step Wall: 65574.1, 0.00926892/step, 10.9244 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45757000 1875.1862 10444.0934 6965.3077 96.2473 -81272.0180 584.3407 0.0000 0.0000 24565.4993 -36741.3435 312.1816 -61306.8427 -36556.8000 311.5380 130.2672 153.5885 349083.5863 0.3014 0.9755 PRESSURE: 45757500 356.17 -24.3404 67.5216 -24.3404 200.15 -415.071 67.5216 -415.071 -17.4308 GPRESSURE: 45757500 357.744 -79.392 -39.4376 52.1271 246.494 -255.703 36.2051 -370.063 26.8411 PRESSAVG: 45757500 6.80545 37.3218 -20.9707 37.3218 50.5295 -27.5115 -20.9707 -27.5115 -36.4451 GPRESSAVG: 45757500 6.94432 36.7957 -19.632 39.1321 47.6363 -27.3886 -22.4107 -26.3425 -36.376 TIMING: 45757500 CPU: 65578.8, 0.00930648/step Wall: 65578.8, 0.00930648/step, 10.9674 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45757500 1912.7751 10465.4523 6962.5424 86.7780 -81467.9177 700.7629 0.0000 0.0000 24600.1116 -36739.4954 312.6214 -61339.6070 -36556.9275 311.5611 179.6295 210.3598 348711.9091 6.9633 6.0682 LDB: ============= START OF LOAD BALANCING ============== 65583.1 LDB: ============== END OF LOAD BALANCING =============== 65583.1 LDB: =============== DONE WITH MIGRATION ================ 65583.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65583.5 LDB: Largest compute 454 load 0.043750 is 13.3% of average load 0.329817 LDB: Average compute 0.011258 is 3.4% of average load 0.329817 LDB: TIME 65583.5 LOAD: AVG 0.329817 MAX 0.35939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65583.5 LOAD: AVG 0.329817 MAX 0.35939 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65583.5 LOAD: AVG 0.329817 MAX 0.347435 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65583.5 LDB: =============== DONE WITH MIGRATION ================ 65583.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45758000 -64.4931 -69.8585 28.3922 -69.8585 -778.831 -154.303 28.3922 -154.303 -165.578 GPRESSURE: 45758000 -230.324 -259.715 -115.735 -104.059 -523.298 -206.773 -79.6071 -62.0643 -210.421 PRESSAVG: 45758000 38.5783 27.1645 -35.9668 27.1645 -6.17794 -20.9252 -35.9668 -20.9252 -20.9391 GPRESSAVG: 45758000 39.1993 27.8959 -34.3747 26.0614 -7.42735 -18.8338 -36.3138 -21.4674 -22.6188 TIMING: 45758000 CPU: 65583.4, 0.00930759/step Wall: 65583.4, 0.00930759/step, 10.9674 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45758000 1857.1868 10601.0118 6891.5896 88.3736 -81301.5462 474.7118 0.0000 0.0000 24547.9656 -36840.7071 311.9587 -61388.6726 -36658.6279 310.9350 -336.3008 -321.3477 348921.1822 3.8204 3.0511 PRESSURE: 45758500 -125.197 -8.73663 -117.732 -8.73663 -91.5913 -196.063 -117.732 -196.063 181.731 GPRESSURE: 45758500 -202.508 -56.6451 -94.6621 -74.926 -104.482 -171.849 -71.8774 -252.753 309.989 PRESSAVG: 45758500 -1.91835 52.8452 -75.4628 52.8452 -34.9807 -25.5288 -75.4628 -25.5288 -6.91096 GPRESSAVG: 45758500 -1.15177 53.416 -76.2698 52.5692 -34.0697 -27.1575 -74.8431 -25.5031 -7.93478 TIMING: 45758500 CPU: 65588.1, 0.00926264/step Wall: 65588.1, 0.00926264/step, 10.9132 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45758500 1886.5879 10409.5561 6898.2101 98.0759 -81003.3113 461.2554 0.0000 0.0000 24373.7234 -36875.9024 309.7444 -61249.6258 -36716.1224 310.2291 -11.6855 0.9996 350338.0131 -14.6033 -14.3854 PRESSURE: 45759000 -105.695 -98.7956 53.4876 -98.7956 -279.501 182.687 53.4876 182.687 -737.482 GPRESSURE: 45759000 -252.079 -42.5678 -62.454 -42.9465 -215.69 147.988 -0.314262 178.101 -654.255 PRESSAVG: 45759000 25.7022 3.43943 -66.257 3.43943 -21.394 30.5566 -66.257 30.5566 15.7354 GPRESSAVG: 45759000 26.4366 3.37141 -63.5253 2.78765 -23.9845 30.3866 -66.2764 31.3889 15.2949 TIMING: 45759000 CPU: 65592.7, 0.00927525/step Wall: 65592.7, 0.00927525/step, 10.9268 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45759000 1981.6687 10479.0123 6929.9756 84.5626 -81066.7996 375.4119 0.0000 0.0000 24452.6544 -36763.5142 310.7475 -61216.1686 -36587.4506 311.0814 -374.2259 -374.0078 349863.2680 6.6812 5.9156 LDB: ============= START OF LOAD BALANCING ============== 65598 LDB: ============== END OF LOAD BALANCING =============== 65598 LDB: =============== DONE WITH MIGRATION ================ 65598 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65598.3 LDB: Largest compute 3083 load 0.042338 is 12.9% of average load 0.329214 LDB: Average compute 0.011191 is 3.4% of average load 0.329214 LDB: TIME 65598.3 LOAD: AVG 0.329214 MAX 0.366898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65598.4 LOAD: AVG 0.329214 MAX 0.366898 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65598.4 LOAD: AVG 0.329214 MAX 0.346876 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65598.4 LDB: =============== DONE WITH MIGRATION ================ 65598.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45759500 -365.768 -4.93411 328.191 -4.93411 215.179 -16.9094 328.191 -16.9094 -29.0471 GPRESSURE: 45759500 -221.749 88.4322 316.643 -18.8656 166.392 -139.753 26.0452 89.2722 -66.087 PRESSAVG: 45759500 63.816 17.1896 -57.8035 17.1896 -24.2558 -0.75245 -57.8035 -0.75245 6.14889 GPRESSAVG: 45759500 65.5416 16.2234 -58.5213 17.5162 -24.4348 -1.37495 -56.3164 1.50291 6.32324 TIMING: 45759500 CPU: 65597.4, 0.00932608/step Wall: 65597.4, 0.00932608/step, 10.9853 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45759500 1943.1968 10511.6485 6925.2003 81.9893 -80999.3024 518.3540 0.0000 0.0000 24528.7189 -36490.1947 311.7142 -61018.9136 -36319.6717 311.2912 -59.8785 -40.4812 350949.1229 15.2364 15.8100 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 -209.583 120.627 9.67976 120.627 -148.399 -8.76112 9.67976 -8.76112 720.869 GPRESSURE: 45760000 -123.02 48.7319 26.3251 142.448 -132.438 -29.6478 -108.047 58.3935 623.288 PRESSAVG: 45760000 -15.1229 -7.22551 -62.8804 -7.22551 -27.5601 55.2601 -62.8804 55.2601 2.63957 GPRESSAVG: 45760000 -15.0563 -7.95556 -62.8534 -7.78812 -28.6549 55.6087 -64.3827 53.2494 1.96956 TIMING: 45760000 CPU: 65602, 0.00931425/step Wall: 65602, 0.00931425/step, 10.9701 hours remaining, 3914.324219 MB of memory 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 1885.8150 10477.2843 6924.5669 86.9792 -81054.1890 542.1578 0.0000 0.0000 24593.4298 -36543.9560 312.5365 -61137.3858 -36365.8518 312.3678 120.9626 122.6102 350281.1056 -13.3478 -13.9139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45760000 PRESSURE: 45760500 -92.6126 414.274 43.5877 414.274 238.212 -216.344 43.5877 -216.344 119.891 GPRESSURE: 45760500 -82.5747 348.193 98.9395 352.702 264.782 -321.396 -67.4589 -275.631 132.062 PRESSAVG: 45760500 -34.3092 21.1813 -17.005 21.1813 -17.6744 34.9494 -17.005 34.9494 19.6567 GPRESSAVG: 45760500 -32.8324 22.3619 -15.2019 21.8134 -18.5191 32.8579 -16.6696 36.8795 19.8565 TIMING: 45760500 CPU: 65606.7, 0.0093196/step Wall: 65606.7, 0.0093196/step, 10.9751 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45760500 1867.5626 10450.8309 6908.8586 101.6244 -81035.5251 507.1653 0.0000 0.0000 24181.8012 -37017.6820 307.3055 -61199.4832 -36850.0323 311.2882 88.4966 104.7566 350465.7090 -10.7756 -10.4983 LDB: ============= START OF LOAD BALANCING ============== 65612.9 LDB: ============== END OF LOAD BALANCING =============== 65612.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65612.9 LDB: ============= START OF LOAD BALANCING ============== 65613.3 LDB: Largest compute 3084 load 0.044501 is 13.5% of average load 0.329650 LDB: Average compute 0.011236 is 3.4% of average load 0.329650 LDB: TIME 65613.3 LOAD: AVG 0.32965 MAX 0.357611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65613.3 LOAD: AVG 0.32965 MAX 0.357611 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65613.3 LOAD: AVG 0.32965 MAX 0.34745 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65613.3 LDB: =============== DONE WITH MIGRATION ================ 65613.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45761000 204.459 -143.89 432.493 -143.89 712.544 235.522 432.493 235.522 761.009 GPRESSURE: 45761000 287.192 -5.33283 489.686 -81.9369 770.101 148.042 209.308 197.809 665.809 PRESSAVG: 45761000 29.0007 25.4709 64.9721 25.4709 2.00501 -11.1554 64.9721 -11.1554 -25.9433 GPRESSAVG: 45761000 29.4467 24.1995 63.4272 25.3024 2.36527 -10.7801 65.004 -10.9215 -27.5612 TIMING: 45761000 CPU: 65611.4, 0.00934228/step Wall: 65611.4, 0.00934228/step, 11.0005 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45761000 1851.6669 10387.5211 6936.3823 80.0852 -81418.5254 726.2649 0.0000 0.0000 24259.0377 -37177.5671 308.2870 -61436.6049 -36998.5310 309.3144 559.3373 574.3674 349530.5887 1.6875 1.4169 PRESSURE: 45761500 -91.4367 -128.749 -25.2038 -128.749 421.133 -73.6857 -25.2038 -73.6857 -754.021 GPRESSURE: 45761500 47.984 -148.155 9.68209 -115.201 329.071 6.4693 73.3284 -251.211 -726.897 PRESSAVG: 45761500 56.0672 -13.4959 72.981 -13.4959 7.19863 -18.8416 72.981 -18.8416 -36.2499 GPRESSAVG: 45761500 56.5774 -13.1849 71.7384 -14.8632 7.1803 -18.6619 73.8034 -17.242 -36.1025 TIMING: 45761500 CPU: 65616, 0.00930529/step Wall: 65616, 0.00930529/step, 10.9557 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45761500 1914.2661 10449.2770 6966.4994 92.4385 -81256.9184 536.2623 0.0000 0.0000 24422.0563 -36876.1188 310.3587 -61298.1751 -36693.5118 309.4000 -141.4417 -116.6140 350219.9467 9.0053 9.2184 PRESSURE: 45762000 190.925 -218.473 78.2671 -218.473 -222.352 366.671 78.2671 366.671 -50.5699 GPRESSURE: 45762000 128.981 -23.2377 4.97806 -224.419 -343.178 402.508 -81.195 303.254 201.488 PRESSAVG: 45762000 38.688 18.0315 8.71083 18.0315 15.0086 56.1256 8.71083 56.1256 -30.416 GPRESSAVG: 45762000 38.2099 18.2156 7.8633 20.4568 13.5429 56.3153 9.9562 56.3932 -31.1884 TIMING: 45762000 CPU: 65620.7, 0.00929601/step Wall: 65620.7, 0.00929601/step, 10.9435 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45762000 1909.5579 10370.3938 6931.2986 98.6372 -81255.7262 531.8311 0.0000 0.0000 24293.5934 -37120.4141 308.7261 -61414.0074 -36940.7582 310.5723 -27.3321 -4.2361 349314.5952 7.7602 6.8548 PRESSURE: 45762500 129.509 68.8785 -225.851 68.8785 -67.8792 -164.205 -225.851 -164.205 106.354 GPRESSURE: 45762500 69.7047 -82.0378 -289.21 10.5887 -4.04433 -104.881 -232.795 -83.4465 162.766 PRESSAVG: 45762500 -1.33543 -11.4253 22.6229 -11.4253 14.4156 45.1035 22.6229 45.1035 30.0452 GPRESSAVG: 45762500 -2.46172 -11.0089 22.8442 -11.5044 13.9525 43.701 21.5947 41.8029 30.8406 TIMING: 45762500 CPU: 65625.3, 0.00935622/step Wall: 65625.3, 0.00935622/step, 11.0131 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45762500 1921.9785 10481.4619 6897.8838 97.9831 -81552.5922 755.2282 0.0000 0.0000 24478.2211 -36919.8356 311.0724 -61398.0566 -36745.2794 309.8727 55.9947 76.1420 349579.3467 14.3751 14.1104 LDB: ============= START OF LOAD BALANCING ============== 65627.8 LDB: ============== END OF LOAD BALANCING =============== 65627.8 LDB: =============== DONE WITH MIGRATION ================ 65627.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65628.2 LDB: Largest compute 3084 load 0.044198 is 13.5% of average load 0.328534 LDB: Average compute 0.011238 is 3.4% of average load 0.328534 LDB: TIME 65628.2 LOAD: AVG 0.328534 MAX 0.358962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65628.2 LOAD: AVG 0.328534 MAX 0.358962 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65628.2 LOAD: AVG 0.328534 MAX 0.346373 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65628.2 LDB: =============== DONE WITH MIGRATION ================ 65628.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45763000 -94.1935 171 57.6103 171 447.296 257.586 57.6103 257.586 731.895 GPRESSURE: 45763000 -34.9095 21.5891 99.0099 166.936 462.635 139.576 -24.5734 161.673 776.793 PRESSAVG: 45763000 -2.94221 41.9969 -17.2125 41.9969 42.1322 20.2756 -17.2125 20.2756 16.8073 GPRESSAVG: 45763000 -1.36965 42.0459 -16.2027 42.4355 43.1548 19.4268 -16.953 20.4524 18.3166 TIMING: 45763000 CPU: 65630, 0.00928701/step Wall: 65630, 0.00928701/step, 10.9303 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45763000 1918.9250 10286.5884 6878.8795 88.9301 -81704.9907 1035.8959 0.0000 0.0000 24461.6661 -37034.1058 310.8620 -61495.7718 -36843.3462 309.6724 361.6658 401.5060 350297.7055 18.6658 20.0339 PRESSURE: 45763500 398.501 -79.6533 1.63842 -79.6533 503.116 -295.815 1.63842 -295.815 76.8032 GPRESSURE: 45763500 454.075 -181.683 76.6545 160.387 545.322 -259.631 153.593 -361.047 52.9105 PRESSAVG: 45763500 47.2791 30.2062 6.13062 30.2062 -16.3191 41.8959 6.13062 41.8959 15.1177 GPRESSAVG: 45763500 47.5529 30.2814 5.92209 30.2953 -16.057 41.6292 7.75849 41.2689 14.5238 TIMING: 45763500 CPU: 65634.6, 0.0092332/step Wall: 65634.6, 0.0092332/step, 10.8657 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45763500 1894.3996 10560.6160 6891.5357 108.1299 -81432.1755 707.8409 0.0000 0.0000 24474.9148 -36794.7387 311.0304 -61269.6535 -36606.9050 310.5542 326.1402 350.7695 349977.9176 15.3592 15.3399 PRESSURE: 45764000 420.832 27.8426 233.179 27.8426 -269.06 -58.6701 233.179 -58.6701 118.082 GPRESSURE: 45764000 416.821 -26.7168 289.966 -12.1148 -277.335 -78.8072 15.7828 -99.059 181.733 PRESSAVG: 45764000 25.6525 40.514 -36.9757 40.514 -23.1327 13.7274 -36.9757 13.7274 1.14658 GPRESSAVG: 45764000 24.9073 40.0373 -37.2663 41.5786 -25.5123 13.864 -38.1226 13.1313 0.904722 TIMING: 45764000 CPU: 65639.3, 0.00930217/step Wall: 65639.3, 0.00930217/step, 10.9456 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45764000 1834.4702 10335.6330 7001.0987 71.8547 -81321.7607 726.8172 0.0000 0.0000 24624.7518 -36727.1351 312.9346 -61351.8869 -36537.2384 310.8522 89.9514 107.0731 349628.9764 1.2221 0.0999 LDB: ============= START OF LOAD BALANCING ============== 65642.6 LDB: ============== END OF LOAD BALANCING =============== 65642.6 LDB: =============== DONE WITH MIGRATION ================ 65642.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65643 LDB: Largest compute 3083 load 0.041600 is 12.7% of average load 0.328641 LDB: Average compute 0.011240 is 3.4% of average load 0.328641 LDB: TIME 65643 LOAD: AVG 0.328641 MAX 0.355189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65643 LOAD: AVG 0.328641 MAX 0.355189 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65643 LOAD: AVG 0.328641 MAX 0.346056 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65643 LDB: =============== DONE WITH MIGRATION ================ 65643 Info: useSync: 1 useProxySync: 0 PRESSURE: 45764500 -441.446 350.69 -50.7838 350.69 161.128 289.296 -50.7838 289.296 244.08 GPRESSURE: 45764500 -546.303 270.176 23.0354 345.637 243.407 258.364 -12.5274 186.449 244.703 PRESSAVG: 45764500 -49.4448 23.9451 7.92715 23.9451 39.372 41.9628 7.92715 41.9628 3.44321 GPRESSAVG: 45764500 -51.4054 23.2164 7.39796 24.5455 41.2458 42.2784 8.63887 42.907 1.16707 TIMING: 45764500 CPU: 65643.9, 0.00931971/step Wall: 65643.9, 0.00931971/step, 10.9649 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45764500 1943.3320 10350.4348 6950.3306 94.5981 -81203.4623 623.2010 0.0000 0.0000 24638.5149 -36603.0508 313.1095 -61241.5658 -36429.4326 312.1847 -12.0792 -19.3975 350019.9123 -2.2098 -2.9975 WRITING COORDINATES TO DCD FILE AT STEP 45765000 WRITING COORDINATES TO RESTART FILE AT STEP 45765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45765000 65.4061 -97.5733 64.7985 -97.5733 -21.3542 2.05432 64.7985 2.05432 168.393 GPRESSURE: 45765000 191.049 -126.039 183.127 19.7413 -96.4857 -8.25492 136.375 60.9899 147.223 PRESSAVG: 45765000 3.88346 31.2167 -6.73543 31.2167 41.7242 -17.2749 -6.73543 -17.2749 -20.5267 GPRESSAVG: 45765000 3.68716 32.3149 -7.26886 29.5253 44.0649 -17.9484 -8.99252 -18.5587 -20.7861 TIMING: 45765000 CPU: 65648.6, 0.00932232/step Wall: 65648.6, 0.00932232/step, 10.9667 hours remaining, 3914.324219 MB of memory 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 1887.3406 10373.5104 6929.9433 92.6804 -81462.1912 662.8940 0.0000 0.0000 24371.2680 -37144.5545 309.7132 -61515.8225 -36969.2337 310.8960 70.8149 80.5955 348931.2208 8.3603 8.9886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45765000 PRESSURE: 45765500 -7.62391 123.564 41.3264 123.564 -281.641 -137.715 41.3264 -137.715 227.15 GPRESSURE: 45765500 37.9046 50.2433 41.2849 105.08 -190.139 -96.4199 100.784 -203.375 157.789 PRESSAVG: 45765500 -27.5613 51.4065 -46.6382 51.4065 27.8624 16.2939 -46.6382 16.2939 -46.2176 GPRESSAVG: 45765500 -28.8179 50.3798 -46.9797 51.0223 29.6361 17.7956 -44.7835 13.5308 -46.3837 TIMING: 45765500 CPU: 65653.2, 0.00928939/step Wall: 65653.2, 0.00928939/step, 10.9267 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45765500 1810.8642 10505.4908 6913.5670 97.5198 -81317.7688 507.9601 0.0000 0.0000 24409.5584 -37072.8084 310.1998 -61482.3668 -36899.7691 309.3992 -20.7049 1.8516 349227.3662 -15.3055 -15.1885 LDB: ============= START OF LOAD BALANCING ============== 65657.5 LDB: ============== END OF LOAD BALANCING =============== 65657.5 LDB: =============== DONE WITH MIGRATION ================ 65657.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65657.9 LDB: Largest compute 1184 load 0.042490 is 12.9% of average load 0.329522 LDB: Average compute 0.011208 is 3.4% of average load 0.329522 LDB: TIME 65657.9 LOAD: AVG 0.329522 MAX 0.360229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65657.9 LOAD: AVG 0.329522 MAX 0.360229 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65657.9 LOAD: AVG 0.329522 MAX 0.347099 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65657.9 LDB: =============== DONE WITH MIGRATION ================ 65657.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45766000 54.3405 172.442 110.761 172.442 -772.266 367.039 110.761 367.039 -336.692 GPRESSURE: 45766000 -121.366 74.8838 114.163 127.45 -446.044 396.366 194.071 51.812 -373.783 PRESSAVG: 45766000 28.9473 46.7736 22.9274 46.7736 -55.1631 -1.72547 22.9274 -1.72547 10.1395 GPRESSAVG: 45766000 28.6957 47.2134 21.7597 49.8485 -55.5674 -1.85431 24.5875 -1.00053 9.85663 TIMING: 45766000 CPU: 65657.9, 0.00933895/step Wall: 65657.9, 0.00933895/step, 10.9836 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45766000 1929.4382 10534.1448 6879.1324 82.7002 -81275.0627 588.4398 0.0000 0.0000 24217.7779 -37043.4294 307.7627 -61261.2073 -36872.3966 310.8811 -351.5391 -313.7308 350535.1263 -5.3588 -5.6717 PRESSURE: 45766500 372.616 85.9828 21.1298 85.9828 319.109 55.2275 21.1298 55.2275 393.203 GPRESSURE: 45766500 384.635 87.5537 -20.7876 150.023 364.677 -133.423 14.4379 253.889 358.876 PRESSAVG: 45766500 13.756 28.8846 -12.6252 28.8846 53.3927 38.4812 -12.6252 38.4812 18.946 GPRESSAVG: 45766500 12.3817 29.7741 -12.1343 27.4408 52.3665 37.8883 -13.9616 39.9096 19.1986 TIMING: 45766500 CPU: 65662.6, 0.00933945/step Wall: 65662.6, 0.00933945/step, 10.9829 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45766500 1933.8593 10218.7873 6837.3140 92.3966 -81677.3766 780.6297 0.0000 0.0000 24446.1016 -37368.2881 310.6642 -61814.3897 -37184.6188 308.8340 361.6428 369.3960 348491.0393 28.6982 27.9823 PRESSURE: 45767000 -281.091 407.025 212.937 407.025 275.923 238.978 212.937 238.978 205.478 GPRESSURE: 45767000 -149.253 201.283 213.576 390.492 279.759 136.102 259.264 312.866 116.413 PRESSAVG: 45767000 -31.8736 -11.1095 3.48145 -11.1095 17.6947 24.9184 3.48145 24.9184 42.7202 GPRESSAVG: 45767000 -32.4749 -12.4598 5.1386 -10.4874 17.9866 24.5642 3.13069 23.5508 42.5333 TIMING: 45767000 CPU: 65667.2, 0.00930748/step Wall: 65667.2, 0.00930748/step, 10.944 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45767000 1895.1614 10480.0181 6902.5198 94.3303 -81526.0153 729.3898 0.0000 0.0000 24300.0928 -37124.5029 308.8087 -61424.5957 -36943.3981 309.7067 66.7699 82.3061 349400.5716 9.5138 9.3483 LDB: ============= START OF LOAD BALANCING ============== 65672.5 LDB: ============== END OF LOAD BALANCING =============== 65672.5 LDB: =============== DONE WITH MIGRATION ================ 65672.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65672.8 LDB: Largest compute 3084 load 0.046267 is 14.1% of average load 0.328394 LDB: Average compute 0.011253 is 3.4% of average load 0.328394 LDB: TIME 65672.8 LOAD: AVG 0.328394 MAX 0.358351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65672.8 LOAD: AVG 0.328394 MAX 0.358351 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65672.8 LOAD: AVG 0.328394 MAX 0.346102 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65672.8 LDB: =============== DONE WITH MIGRATION ================ 65672.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45767500 334.468 -50.4578 -147.602 -50.4578 -603.02 -251.31 -147.602 -251.31 -323.995 GPRESSURE: 45767500 321.565 -122.242 -166.137 157.875 -493.562 -299.619 -74.4198 -210.36 -345.521 PRESSAVG: 45767500 -5.91487 43.486 -12.1187 43.486 -11.2479 14.1298 -12.1187 14.1298 42.5092 GPRESSAVG: 45767500 -6.56367 43.7906 -12.8944 44.2594 -11.4163 12.3302 -11.5006 13.7824 42.3593 TIMING: 45767500 CPU: 65671.9, 0.00931846/step Wall: 65671.9, 0.00931846/step, 10.9557 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45767500 1862.9730 10623.2205 6919.0460 95.4920 -81251.3654 341.4798 0.0000 0.0000 24597.3492 -36811.8050 312.5863 -61409.1542 -36634.6692 311.0942 -197.5159 -172.5059 348488.2051 8.4488 8.1265 PRESSURE: 45768000 313.552 -226.932 -358.226 -226.932 96.9092 166.301 -358.226 166.301 401.873 GPRESSURE: 45768000 298.93 -132.886 -279.174 -139.658 105.077 52.0333 -497.583 284.637 426.536 PRESSAVG: 45768000 -31.8736 68.8172 -40.1077 68.8172 8.54112 61.1759 -40.1077 61.1759 22.0525 GPRESSAVG: 45768000 -34.7837 67.6709 -41.0181 69.2451 7.66657 62.4685 -41.2816 60.4049 20.5618 TIMING: 45768000 CPU: 65676.5, 0.00928118/step Wall: 65676.5, 0.00928118/step, 10.9105 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45768000 1935.0936 10432.3350 6890.4507 98.0035 -81471.3778 633.6020 0.0000 0.0000 24393.3475 -37088.5454 309.9938 -61481.8929 -36909.3467 310.8906 270.7782 276.8479 349216.6776 -0.4267 -2.1851 PRESSURE: 45768500 -359.724 -105.01 351.193 -105.01 -84.8056 191.67 351.193 191.67 -908.688 GPRESSURE: 45768500 -308.881 -89.9439 328.661 -167.164 -151.314 220.398 111.471 107.778 -822.434 PRESSAVG: 45768500 12.1771 18.3446 -86.7965 18.3446 2.70413 78.818 -86.7965 78.818 12.3948 GPRESSAVG: 45768500 12.0767 16.2201 -85.4726 17.7939 2.58284 78.3125 -88.0497 80.4148 11.0231 TIMING: 45768500 CPU: 65681.2, 0.00928504/step Wall: 65681.2, 0.00928504/step, 10.9138 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45768500 1933.1084 10444.2966 6899.6288 81.1235 -81127.6503 380.3517 0.0000 0.0000 24440.5848 -36948.5563 310.5941 -61389.1411 -36760.0085 310.3246 -451.0727 -427.5431 349205.0665 9.0920 8.5609 LDB: ============= START OF LOAD BALANCING ============== 65687.3 LDB: ============== END OF LOAD BALANCING =============== 65687.3 LDB: =============== DONE WITH MIGRATION ================ 65687.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65687.7 LDB: Largest compute 454 load 0.043377 is 13.1% of average load 0.331318 LDB: Average compute 0.011285 is 3.4% of average load 0.331318 LDB: TIME 65687.7 LOAD: AVG 0.331318 MAX 0.358761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65687.7 LOAD: AVG 0.331318 MAX 0.358761 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65687.7 LOAD: AVG 0.331318 MAX 0.349268 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65687.7 LDB: =============== DONE WITH MIGRATION ================ 65687.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45769000 34.8955 284.97 -601.884 284.97 79.9022 -240.774 -601.884 -240.774 569.328 GPRESSURE: 45769000 131.89 316.897 -647.396 150.516 60.3885 -257.137 -621.468 -172.619 528.637 PRESSAVG: 45769000 -21.2998 -34.7572 -67.5209 -34.7572 -8.58101 76.0035 -67.5209 76.0035 40.5485 GPRESSAVG: 45769000 -19.4525 -35.0615 -67.9742 -33.7995 -9.53868 74.14 -67.3486 77.6789 41.5781 TIMING: 45769000 CPU: 65685.8, 0.00932993/step Wall: 65685.8, 0.00932993/step, 10.9653 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45769000 1908.5151 10415.5141 6865.4545 79.3778 -81694.5684 587.9666 0.0000 0.0000 24492.3321 -37345.4084 311.2517 -61837.7404 -37168.4931 310.5003 228.0420 240.3051 348476.4650 3.5559 4.1956 PRESSURE: 45769500 -47.3853 142.372 -7.73313 142.372 -81.1696 95.8279 -7.73313 95.8279 292.959 GPRESSURE: 45769500 72.0517 -37.1537 -61.7025 284.393 -63.3387 150.669 -2.25544 89.5542 193.078 PRESSAVG: 45769500 1.12451 51.3375 -63.852 51.3375 -55.0194 47.6314 -63.852 47.6314 11.9579 GPRESSAVG: 45769500 -1.39473 48.8233 -62.6794 52.0128 -52.358 48.5724 -63.349 49.1194 12.1192 TIMING: 45769500 CPU: 65690.4, 0.00923678/step Wall: 65690.4, 0.00923678/step, 10.8545 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45769500 1857.6528 10411.0350 6941.2700 86.8263 -81488.0712 571.8540 0.0000 0.0000 24230.4500 -37388.9830 307.9237 -61619.4331 -37221.0786 308.4931 54.8014 67.2637 349626.5476 -13.9790 -13.8778 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 -7.5691 -2.81701 321.171 -2.81701 71.1119 -52.713 321.171 -52.713 -187.281 GPRESSURE: 45770000 64.8408 -4.71605 515.674 -21.0931 71.3951 -19.0764 175.556 54.6385 -277.692 PRESSAVG: 45770000 -11.1672 24.5374 -47.9391 24.5374 16.2123 54.8287 -47.9391 54.8287 -18.4914 GPRESSAVG: 45770000 -12.4622 25.1428 -49.423 21.6676 17.1119 57.3509 -48.4684 54.051 -17.8443 TIMING: 45770000 CPU: 65695.2, 0.00954373/step Wall: 65695.2, 0.00954373/step, 11.2139 hours remaining, 3914.324219 MB of memory 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 1864.6446 10518.3698 6913.2509 95.0424 -81654.9908 763.2667 0.0000 0.0000 24329.6395 -37170.7769 309.1842 -61500.4164 -36989.5480 308.9914 -41.2460 -47.1521 350086.6998 -4.4821 -4.3982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45770000 PRESSURE: 45770500 -227.52 117.862 18.4804 117.862 -315.749 348.096 18.4804 348.096 359.201 GPRESSURE: 45770500 -157.753 45.5477 119.495 -45.2743 -353.621 278.749 -43.0669 310.684 364.264 PRESSAVG: 45770500 -37.2655 19.1903 -8.75016 19.1903 29.2505 35.1469 -8.75016 35.1469 12.0297 GPRESSAVG: 45770500 -38.1522 18.8246 -10.42 19.9947 29.1349 35.7112 -7.33053 34.8862 12.4815 TIMING: 45770500 CPU: 65699.8, 0.00927875/step Wall: 65699.8, 0.00927875/step, 10.9012 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45770500 1878.6132 10399.9361 6876.9561 84.5991 -81340.3011 642.3219 0.0000 0.0000 24466.9719 -36990.9027 310.9295 -61457.8746 -36801.6034 310.6020 -61.3559 -49.0366 350591.4594 1.3382 1.1547 LDB: ============= START OF LOAD BALANCING ============== 65702.3 LDB: ============== END OF LOAD BALANCING =============== 65702.3 LDB: =============== DONE WITH MIGRATION ================ 65702.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65702.7 LDB: Largest compute 3084 load 0.044794 is 13.6% of average load 0.328195 LDB: Average compute 0.011219 is 3.4% of average load 0.328195 LDB: TIME 65702.7 LOAD: AVG 0.328195 MAX 0.360632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65702.7 LOAD: AVG 0.328195 MAX 0.360632 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65702.7 LOAD: AVG 0.328195 MAX 0.345653 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65702.7 LDB: =============== DONE WITH MIGRATION ================ 65702.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45771000 241.436 -66.8935 509.73 -66.8935 588.677 -108.891 509.73 -108.891 -226.621 GPRESSURE: 45771000 200.532 58.3583 417.454 32.8325 618.94 -166.83 344.866 -76.1457 -104.61 PRESSAVG: 45771000 61.6211 -18.5761 -45.1215 -18.5761 -61.3823 -37.1026 -45.1215 -37.1026 21.4749 GPRESSAVG: 45771000 61.6964 -18.2044 -43.9891 -18.2204 -61.8547 -38.5115 -46.3801 -38.4015 21.5685 TIMING: 45771000 CPU: 65704.5, 0.00926829/step Wall: 65704.5, 0.00926829/step, 10.8877 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45771000 1927.1988 10384.4516 6885.3380 90.8409 -81600.5036 812.8551 0.0000 0.0000 24420.0648 -37079.7544 310.3334 -61499.8193 -36910.2273 310.1134 201.1643 238.2875 349653.7816 7.2379 7.1367 PRESSURE: 45771500 -26.8395 20.0166 -89.6296 20.0166 -3.35452 -0.348396 -89.6296 -0.348395 105.151 GPRESSURE: 45771500 25.775 19.0917 -101.676 37.1272 12.5823 92.8385 -113.336 85.9246 79.3844 PRESSAVG: 45771500 58.177 -0.04081 11.9532 -0.04081 -14.4073 -22.0046 11.9532 -22.0046 25.4565 GPRESSAVG: 45771500 58.6199 0.216743 11.2099 3.03236 -15.1755 -20.83 12.0878 -23.6541 25.2063 TIMING: 45771500 CPU: 65709.1, 0.00924155/step Wall: 65709.1, 0.00924155/step, 10.855 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45771500 1880.2694 10534.1235 6903.3477 79.8866 -81692.0748 777.7660 0.0000 0.0000 24254.4352 -37262.2464 308.2285 -61516.6816 -37084.7509 308.9941 24.9858 39.2472 350404.5752 23.0754 22.8835 PRESSURE: 45772000 462.106 -381.25 163.344 -381.25 -218.721 58.5884 163.344 58.5884 46.7803 GPRESSURE: 45772000 328.605 -185.478 138.13 -351.244 37.8883 21.1986 139.276 51.3691 53.7624 PRESSAVG: 45772000 19.4346 26.194 -5.55836 26.194 -18.2407 17.547 -5.55836 17.547 5.56369 GPRESSAVG: 45772000 19.1201 25.2991 -5.54198 25.0046 -19.4157 15.9464 -7.61513 17.6383 5.9562 TIMING: 45772000 CPU: 65713.7, 0.00928897/step Wall: 65713.7, 0.00928897/step, 10.9094 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45772000 1868.9988 10416.5565 6881.1648 97.4147 -81441.5405 674.7493 0.0000 0.0000 24503.8952 -36998.7610 311.3987 -61502.6563 -36815.2085 309.6501 96.7217 140.0853 348356.4048 2.2525 1.8868 LDB: ============= START OF LOAD BALANCING ============== 65717.1 LDB: ============== END OF LOAD BALANCING =============== 65717.1 LDB: =============== DONE WITH MIGRATION ================ 65717.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65717.5 LDB: Largest compute 3083 load 0.044215 is 13.4% of average load 0.328918 LDB: Average compute 0.011263 is 3.4% of average load 0.328918 LDB: TIME 65717.5 LOAD: AVG 0.328918 MAX 0.367692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65717.5 LOAD: AVG 0.328918 MAX 0.367692 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65717.5 LOAD: AVG 0.328918 MAX 0.346786 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65717.5 LDB: =============== DONE WITH MIGRATION ================ 65717.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45772500 11.2444 33.2724 -85.7126 33.2724 362.553 -56.8548 -85.7126 -56.8548 -435.791 GPRESSURE: 45772500 119.996 76.0318 -54.2417 95.1336 361.921 33.6767 -81.1687 -17.3602 -522.642 PRESSAVG: 45772500 27.7981 31.3983 -81.9581 31.3983 -36.8814 18.0895 -81.9581 18.0895 -19.8508 GPRESSAVG: 45772500 27.4873 30.9968 -81.1284 31.2662 -38.3367 17.3271 -80.8359 18.1893 -20.8052 TIMING: 45772500 CPU: 65718.4, 0.00925305/step Wall: 65718.4, 0.00925305/step, 10.8659 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45772500 1881.6440 10418.0140 6922.5576 78.3510 -81550.6921 636.9289 0.0000 0.0000 24253.3129 -37359.8838 308.2143 -61613.1966 -37183.1968 309.3822 -20.6647 -13.5752 349731.9606 -9.6447 -10.5515 PRESSURE: 45773000 502.082 33.1162 -431.821 33.1162 365.348 -179.666 -431.821 -179.666 344.736 GPRESSURE: 45773000 488.259 9.17859 -460.567 -16.2202 320.653 -166.646 -259.881 -40.4463 417.012 PRESSAVG: 45773000 8.65277 30.5231 -27.038 30.5231 -57.5204 -49.6715 -27.038 -49.6715 -32.5521 GPRESSAVG: 45773000 7.90285 31.5571 -26.392 30.2169 -58.1471 -48.6935 -27.5386 -48.9232 -32.1897 TIMING: 45773000 CPU: 65723, 0.0091694/step Wall: 65723, 0.00916939/step, 10.7664 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45773000 1905.3982 10462.2232 6876.9792 80.4182 -81310.4982 627.2562 0.0000 0.0000 24484.9311 -36873.2923 311.1577 -61358.2234 -36688.5614 309.2778 404.0554 408.6413 348524.8783 -27.1399 -27.4780 PRESSURE: 45773500 -205.529 73.276 -190.756 73.276 -476.905 280.133 -190.756 280.133 -250.67 GPRESSURE: 45773500 -221.672 -106.077 -102.363 18.2064 -416.511 199.284 69.2184 381.957 -247.072 PRESSAVG: 45773500 75.7127 78.1693 16.759 78.1693 -87.2929 -16.1153 16.759 -16.1153 19.4915 GPRESSAVG: 45773500 76.586 80.331 15.0535 77.7008 -88.6222 -15.8239 18.413 -13.5626 20.4514 TIMING: 45773500 CPU: 65727.6, 0.00918929/step Wall: 65727.6, 0.00918929/step, 10.7885 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45773500 1848.7893 10443.4151 6857.5915 94.8114 -81566.7910 694.3078 0.0000 0.0000 24626.7154 -37001.1606 312.9595 -61627.8759 -36815.8373 310.9835 -311.0348 -295.0848 349061.5383 2.6371 2.8051 LDB: ============= START OF LOAD BALANCING ============== 65731.8 LDB: ============== END OF LOAD BALANCING =============== 65731.8 LDB: =============== DONE WITH MIGRATION ================ 65731.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65732.2 LDB: Largest compute 3084 load 0.043682 is 13.3% of average load 0.329073 LDB: Average compute 0.011241 is 3.4% of average load 0.329073 LDB: TIME 65732.2 LOAD: AVG 0.329073 MAX 0.357999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65732.2 LOAD: AVG 0.329073 MAX 0.357999 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65732.2 LOAD: AVG 0.329073 MAX 0.346832 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65732.2 LDB: =============== DONE WITH MIGRATION ================ 65732.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45774000 118.578 -7.59224 251.682 -7.59224 152.564 59.6179 251.682 59.6179 429.965 GPRESSURE: 45774000 148.618 159.527 268.603 82.2876 208.683 216.66 261.995 120.683 416.025 PRESSAVG: 45774000 80.3185 86.424 -14.7405 86.424 -85.0102 33.346 -14.7405 33.346 -16.6918 GPRESSAVG: 45774000 80.9419 85.7769 -15.5277 86.6094 -84.1368 33.5193 -16.393 33.2853 -14.8022 TIMING: 45774000 CPU: 65732.2, 0.00922124/step Wall: 65732.2, 0.00922124/step, 10.8247 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45774000 1867.9321 10314.8728 6836.2960 84.0117 -81443.5521 589.8274 0.0000 0.0000 24347.9230 -37402.6891 309.4166 -61750.6121 -37234.8352 308.5986 233.7024 257.7755 349876.0578 -7.1278 -5.9991 PRESSURE: 45774500 541.089 -298.073 10.193 -298.073 409.529 355.959 10.193 355.959 -146.674 GPRESSURE: 45774500 480.123 -284.54 35.8472 -123.155 405.161 221.452 -132.863 379.002 -11.8292 PRESSAVG: 45774500 28.8767 -26.2 24.4672 -26.2 38.5546 15.8106 24.4672 15.8106 3.11347 GPRESSAVG: 45774500 30.2235 -27.6124 23.5373 -23.5404 38.8933 14.1102 23.4959 15.0206 2.47387 TIMING: 45774500 CPU: 65736.8, 0.0091987/step Wall: 65736.8, 0.0091987/step, 10.797 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45774500 1909.1339 10436.1235 6911.6314 94.8717 -81235.9806 647.7479 0.0000 0.0000 24447.1340 -36789.3382 310.6774 -61236.4721 -36619.5669 309.8605 267.9816 291.1515 349344.1172 23.5149 23.8636 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 69.8156 183.804 83.6381 183.804 -15.8123 114.153 83.6381 114.153 -124.621 GPRESSURE: 45775000 199.807 -109.499 186.136 482.157 -66.9541 14.9264 186.403 33.9767 -121.996 PRESSAVG: 45775000 1.06237 -1.89886 -0.00213307 -1.89886 -27.8206 -4.8325 -0.00213302 -4.8325 -0.324941 GPRESSAVG: 45775000 2.52506 -1.82364 -0.00765364 -2.99575 -28.8275 -4.17316 1.88934 -4.52644 -0.244831 TIMING: 45775000 CPU: 65741.4, 0.00927016/step Wall: 65741.4, 0.00927016/step, 10.8796 hours remaining, 3914.324219 MB of memory 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 1954.0959 10486.4464 6815.6573 107.5015 -81440.7471 660.4121 0.0000 0.0000 24647.4505 -36769.1834 313.2230 -61416.6338 -36593.4078 311.1092 -23.5392 3.6190 350905.1606 -9.0277 -8.8491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45775000 LDB: ============= START OF LOAD BALANCING ============== 65746.6 LDB: ============== END OF LOAD BALANCING =============== 65746.6 LDB: =============== DONE WITH MIGRATION ================ 65746.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65747 LDB: Largest compute 3083 load 0.045131 is 13.7% of average load 0.328617 LDB: Average compute 0.011218 is 3.4% of average load 0.328617 LDB: TIME 65747 LOAD: AVG 0.328617 MAX 0.350427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65747 LOAD: AVG 0.328617 MAX 0.350427 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65747 LOAD: AVG 0.328617 MAX 0.345893 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65747 LDB: =============== DONE WITH MIGRATION ================ 65747 Info: useSync: 1 useProxySync: 0 PRESSURE: 45775500 224.039 -67.2436 -154.283 -67.2436 -382.967 301.45 -154.283 301.45 87.3706 GPRESSURE: 45775500 205.27 -80.4018 -313.832 -179.989 -299.557 307.499 -209.927 244.312 44.2618 PRESSAVG: 45775500 0.951159 59.4372 -34.4814 59.4372 -19.6539 76.6636 -34.4814 76.6636 11.6888 GPRESSAVG: 45775500 -0.325414 61.3377 -34.1942 57.9411 -18.1283 75.7902 -36.2376 76.7399 10.2032 TIMING: 45775500 CPU: 65746, 0.00923656/step Wall: 65746, 0.00923656/step, 10.8389 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45775500 1934.4089 10394.9125 6891.4501 90.2969 -81213.2608 547.7714 0.0000 0.0000 24586.0564 -36768.3646 312.4428 -61354.4209 -36588.5119 311.9518 -23.8524 -16.6751 350017.1126 -2.3380 -2.7502 PRESSURE: 45776000 96.4844 100.695 -194.766 100.695 -161.301 310.534 -194.766 310.534 97.7831 GPRESSURE: 45776000 60.2728 164.752 -219.888 -145.393 -6.63812 358.123 -303.683 108.009 4.32941 PRESSAVG: 45776000 19.591 30.0015 -86.3716 30.0015 -8.163 76.4663 -86.3716 76.4663 -0.0378387 GPRESSAVG: 45776000 20.3143 28.1413 -86.4772 30.7241 -8.08698 77.6316 -86.2239 77.3924 0.864643 TIMING: 45776000 CPU: 65750.6, 0.00919141/step Wall: 65750.6, 0.00919141/step, 10.7846 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45776000 1978.1472 10521.8209 6957.3584 97.2540 -81020.3366 413.3986 0.0000 0.0000 24370.2853 -36682.0722 309.7008 -61052.3575 -36514.5742 311.9846 10.9888 19.3214 350129.5514 3.7967 4.3640 PRESSURE: 45776500 43.6967 -93.4062 273.85 -93.4062 -164.905 141.5 273.85 141.5 -93.4164 GPRESSURE: 45776500 167.753 -140.519 295.024 -47.2302 -154.59 192.064 170.758 62.9184 -190.351 PRESSAVG: 45776500 13.6464 86.6706 -8.79929 86.6706 11.6956 -14.2125 -8.79929 -14.2125 23.9586 GPRESSAVG: 45776500 13.6482 85.9306 -10.4941 87.311 10.8166 -13.8937 -7.83298 -15.1451 23.5749 TIMING: 45776500 CPU: 65755.2, 0.00923557/step Wall: 65755.2, 0.00923557/step, 10.8351 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45776500 1897.1988 10505.4433 6851.7958 84.2954 -81004.9541 307.3574 0.0000 0.0000 24613.7381 -36745.1253 312.7946 -61358.8634 -36556.4800 312.4160 -71.5415 -59.0624 349712.2982 16.4335 16.0133 LDB: ============= START OF LOAD BALANCING ============== 65761.4 LDB: ============== END OF LOAD BALANCING =============== 65761.4 LDB: =============== DONE WITH MIGRATION ================ 65761.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65761.7 LDB: Largest compute 3084 load 0.046120 is 14.1% of average load 0.328190 LDB: Average compute 0.011218 is 3.4% of average load 0.328190 LDB: TIME 65761.7 LOAD: AVG 0.32819 MAX 0.353714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65761.7 LOAD: AVG 0.32819 MAX 0.353714 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65761.7 LOAD: AVG 0.32819 MAX 0.34594 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65761.7 LDB: =============== DONE WITH MIGRATION ================ 65761.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45777000 1.59673 -215.405 142.956 -215.405 57.2027 -191.374 142.956 -191.374 101.763 GPRESSURE: 45777000 135.256 96.3107 322.37 -186.064 9.35934 -273.647 70.8005 -173.339 28.5668 PRESSAVG: 45777000 40.5755 48.7029 77.0237 48.7029 -52.0528 -14.2568 77.0237 -14.2568 -38.4761 GPRESSAVG: 45777000 39.1513 49.3428 74.9885 46.6179 -50.9347 -13.4581 78.2996 -14.4077 -37.8959 TIMING: 45777000 CPU: 65759.8, 0.0092012/step Wall: 65759.8, 0.0092012/step, 10.7935 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45777000 1879.5213 10476.3554 6865.6014 102.6939 -81480.0687 722.8846 0.0000 0.0000 24508.5259 -36924.4861 311.4575 -61433.0120 -36740.2796 311.4626 53.5208 57.7274 350187.7360 -16.6512 -16.5598 PRESSURE: 45777500 -838.632 -312.418 -204.056 -312.418 -128.694 187.695 -204.056 187.695 -40.9661 GPRESSURE: 45777500 -607.067 -398.395 -262.206 -158.858 -315.755 73.1937 -214.607 216.661 -13.8023 PRESSAVG: 45777500 20.0392 8.40803 -8.4422 8.40803 -48.81 11.5384 -8.4422 11.5384 -2.95553 GPRESSAVG: 45777500 21.0073 7.29553 -5.92119 9.32327 -48.5644 11.6447 -8.51211 9.46825 -3.17474 TIMING: 45777500 CPU: 65764.4, 0.0091994/step Wall: 65764.4, 0.0091994/step, 10.7901 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45777500 1902.2557 10644.5971 6877.5431 85.9181 -80890.2862 389.2602 0.0000 0.0000 24327.5333 -36663.1786 309.1575 -60990.7119 -36499.1301 311.4008 -336.0973 -312.2080 350822.9118 -10.5754 -10.2439 PRESSURE: 45778000 388.543 -306.405 29.7043 -306.405 51.5991 101.544 29.7043 101.544 -223.655 GPRESSURE: 45778000 343.136 -405.96 142.463 -505.288 186.985 57.7569 -28.2156 -131.181 -260.889 PRESSAVG: 45778000 11.8526 7.20399 -22.1583 7.20399 -18.6545 48.0752 -22.1583 48.0752 -17.5802 GPRESSAVG: 45778000 9.3328 6.87438 -21.0576 8.73624 -18.6147 49.5694 -23.6877 47.9782 -17.2835 TIMING: 45778000 CPU: 65769, 0.00919095/step Wall: 65769, 0.00919095/step, 10.7789 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45778000 1936.9253 10444.3969 6884.3469 90.8033 -81211.5857 442.4782 0.0000 0.0000 24572.4079 -36840.2273 312.2694 -61412.6352 -36658.3814 312.0910 72.1623 89.7442 349243.9770 -8.1274 -8.8551 PRESSURE: 45778500 -144.121 177.449 105.291 177.449 688.772 1.94178 105.291 1.94178 -300.843 GPRESSURE: 45778500 -17.6163 44.3276 25.9666 116.694 504.245 -34.8774 172.61 -108.274 -177.91 PRESSAVG: 45778500 -6.72616 11.5486 -35.9354 11.5486 -16.2854 -21.3937 -35.9354 -21.3937 -4.78405 GPRESSAVG: 45778500 -4.99316 11.5089 -37.9197 9.03316 -15.5122 -22.4485 -33.6178 -19.951 -4.9023 TIMING: 45778500 CPU: 65773.6, 0.00924414/step Wall: 65773.6, 0.00924414/step, 10.84 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45778500 1908.9999 10439.1873 6877.7899 96.9516 -81551.6765 765.6080 0.0000 0.0000 24496.0357 -36967.1041 311.2988 -61463.1398 -36789.3474 310.7143 81.2694 102.9061 350496.8780 -9.2652 -8.4692 LDB: ============= START OF LOAD BALANCING ============== 65776.1 LDB: ============== END OF LOAD BALANCING =============== 65776.1 LDB: =============== DONE WITH MIGRATION ================ 65776.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65776.5 LDB: Largest compute 304 load 0.043500 is 13.3% of average load 0.328096 LDB: Average compute 0.011221 is 3.4% of average load 0.328096 LDB: TIME 65776.5 LOAD: AVG 0.328096 MAX 0.352613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65776.5 LOAD: AVG 0.328096 MAX 0.352613 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65776.5 LOAD: AVG 0.328096 MAX 0.345814 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65776.5 LDB: =============== DONE WITH MIGRATION ================ 65776.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45779000 146.384 3.89398 -37.3149 3.89398 -129.26 -222.708 -37.3149 -222.708 -408.984 GPRESSURE: 45779000 194.382 -147.437 -103.32 -58.0137 -204.727 -361 236.358 -66.6085 -367.293 PRESSAVG: 45779000 23.2905 8.31028 43.1349 8.31028 47.23 2.72579 43.1349 2.72579 18.4531 GPRESSAVG: 45779000 21.4464 9.88122 43.3861 7.11723 46.1118 2.58261 42.7231 3.95837 19.7386 TIMING: 45779000 CPU: 65778.3, 0.0092608/step Wall: 65778.3, 0.0092608/step, 10.8583 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45779000 1878.0590 10482.0532 6886.8067 96.3677 -81433.3622 393.1156 0.0000 0.0000 24403.0202 -37293.9399 310.1168 -61696.9600 -37113.4815 309.7583 -130.6203 -125.8795 348730.4240 29.6579 29.0989 PRESSURE: 45779500 208.273 135.225 -97.6244 135.225 -280.803 303.982 -97.6244 303.982 -504.559 GPRESSURE: 45779500 219.321 19.1726 -133.782 115.415 -303.233 291.421 46.644 267.922 -402.349 PRESSAVG: 45779500 -13.6556 12.9692 -26.694 12.9692 3.07602 9.33894 -26.694 9.33894 -8.51841 GPRESSAVG: 45779500 -13.6097 12.7638 -24.6441 14.0966 0.995489 8.54246 -25.358 8.29113 -7.86725 TIMING: 45779500 CPU: 65782.9, 0.00923463/step Wall: 65782.9, 0.00923463/step, 10.8263 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45779500 1913.3756 10573.4105 6901.6744 89.5164 -81463.4046 546.5021 0.0000 0.0000 24619.0011 -36819.9245 312.8615 -61438.9256 -36640.4683 310.4870 -192.3632 -162.0874 348675.5525 -6.3660 -6.8271 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 -164.513 20.674 -1.54807 20.674 -493.311 78.4291 -1.54807 78.4291 -153.056 GPRESSURE: 45780000 -231.234 172.796 83.2341 -59.5743 -326.55 156.225 -65.5417 95.0489 -287.252 PRESSAVG: 45780000 62.1087 -15.4513 -75.4677 -15.4513 -18.8195 -4.22757 -75.4677 -4.22757 7.88149 GPRESSAVG: 45780000 63.6522 -17.6839 -76.5955 -16.7259 -17.2673 -4.05324 -74.4923 -5.21885 8.95742 TIMING: 45780000 CPU: 65787.6, 0.00934792/step Wall: 65787.6, 0.00934792/step, 10.9578 hours remaining, 3914.324219 MB of memory 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 1916.9583 10541.0680 6880.9883 85.6819 -81140.2522 405.0860 0.0000 0.0000 24545.0451 -36765.4247 311.9216 -61310.4697 -36592.0442 311.3881 -270.2934 -281.6789 348819.1750 17.0569 18.4475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45780000 LDB: ============= START OF LOAD BALANCING ============== 65791 LDB: ============== END OF LOAD BALANCING =============== 65791 LDB: =============== DONE WITH MIGRATION ================ 65791 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65791.3 LDB: Largest compute 3083 load 0.045241 is 13.7% of average load 0.329846 LDB: Average compute 0.011272 is 3.4% of average load 0.329846 LDB: TIME 65791.3 LOAD: AVG 0.329846 MAX 0.353607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65791.3 LOAD: AVG 0.329846 MAX 0.353607 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65791.3 LOAD: AVG 0.329846 MAX 0.347713 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65791.3 LDB: =============== DONE WITH MIGRATION ================ 65791.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45780500 -153.417 -21.7388 -92.8421 -21.7388 -264.06 -112.607 -92.8421 -112.607 -507.465 GPRESSURE: 45780500 -258.777 -31.0019 -59.2175 98.7565 -288.408 -55.8524 -297.049 -221.459 -351.939 PRESSAVG: 45780500 46.0286 27.5801 -50.0164 27.5801 -59.4915 33.2712 -50.0164 33.2712 51.3066 GPRESSAVG: 45780500 46.0966 27.0025 -47.223 28.5268 -59.8573 32.5892 -51.6742 33.7999 52.2221 TIMING: 45780500 CPU: 65792.2, 0.00929474/step Wall: 65792.2, 0.00929473/step, 10.8942 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45780500 1884.1418 10468.8871 6936.4394 90.0963 -81445.7540 533.1509 0.0000 0.0000 24350.1796 -37182.8588 309.4453 -61533.0384 -36997.4626 310.7386 -308.3141 -299.7080 348110.9145 12.6146 12.8205 PRESSURE: 45781000 -378.908 508.088 176.646 508.088 -97.1934 38.8179 176.646 38.8179 -215.683 GPRESSURE: 45781000 -338.92 328.767 82.7514 484.676 -60.7011 -20.6118 188.676 -10.6062 -237.776 PRESSAVG: 45781000 -17.2037 22.2996 23.3047 22.2996 -18.7861 -34.0224 23.3047 -34.0224 -6.45141 GPRESSAVG: 45781000 -15.4659 21.1919 23.2116 22.1754 -17.1573 -34.5892 23.914 -32.8934 -6.72229 TIMING: 45781000 CPU: 65796.9, 0.00933796/step Wall: 65796.9, 0.00933796/step, 10.9436 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45781000 1939.4447 10354.4669 6844.6033 82.5435 -81323.9933 500.0114 0.0000 0.0000 24324.3874 -37278.5360 309.1175 -61602.9234 -37095.0879 309.6916 -230.5949 -212.4657 349568.0551 -14.1471 -13.1152 PRESSURE: 45781500 -177.961 83.8044 139.173 83.8044 10.5433 -25.2499 139.173 -25.2499 -134.848 GPRESSURE: 45781500 -67.5679 -51.8259 161.644 -31.4767 23.4256 -28.8181 27.4766 119.981 -187.393 PRESSAVG: 45781500 17.4095 -21.9903 32.953 -21.9903 -13.3314 33.7615 32.953 33.7615 22.8233 GPRESSAVG: 45781500 17.693 -20.3737 33.1262 -21.1036 -14.2496 35.0396 31.6747 31.6552 22.3335 TIMING: 45781500 CPU: 65801.5, 0.00928439/step Wall: 65801.5, 0.00928439/step, 10.8795 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45781500 1916.2208 10415.0402 6921.3797 93.8690 -81202.8314 441.1920 0.0000 0.0000 24451.5442 -36963.5855 310.7334 -61415.1297 -36777.9157 310.2055 -100.7552 -77.1784 349271.3288 8.9671 8.5923 LDB: ============= START OF LOAD BALANCING ============== 65805.9 LDB: ============== END OF LOAD BALANCING =============== 65805.9 LDB: =============== DONE WITH MIGRATION ================ 65805.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65806.2 LDB: Largest compute 3083 load 0.041753 is 12.7% of average load 0.328015 LDB: Average compute 0.011218 is 3.4% of average load 0.328015 LDB: TIME 65806.2 LOAD: AVG 0.328015 MAX 0.354504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65806.2 LOAD: AVG 0.328015 MAX 0.354504 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65806.2 LOAD: AVG 0.328015 MAX 0.345444 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65806.2 LDB: =============== DONE WITH MIGRATION ================ 65806.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45782000 122.475 239.83 44.3244 239.83 202.331 3.72143 44.3244 3.72143 42.9019 GPRESSURE: 45782000 271.577 372.708 -63.8348 216.645 217.861 -26.4131 -119.288 -6.26959 -31.073 PRESSAVG: 45782000 96.6714 -20.6848 -7.46224 -20.6848 -34.5949 51.1499 -7.46224 51.1499 12.0944 GPRESSAVG: 45782000 97.628 -19.9729 -7.79953 -22.1755 -33.0575 49.985 -6.55659 50.4026 11.2833 TIMING: 45782000 CPU: 65806.2, 0.00931894/step Wall: 65806.2, 0.00931894/step, 10.9187 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45782000 1932.0379 10541.4302 6911.8735 88.6113 -81584.7934 728.4582 0.0000 0.0000 24344.4107 -37037.9716 309.3719 -61382.3823 -36868.7567 311.1881 122.5693 152.7882 350228.3615 24.7236 25.2846 PRESSURE: 45782500 392.726 -288.004 180.174 -288.004 710.41 7.74291 180.174 7.74291 306.515 GPRESSURE: 45782500 396.131 -81.4497 16.929 -513.935 577.376 89.575 159.6 -36.459 403.775 PRESSAVG: 45782500 61.2421 -16.4948 1.57746 -16.4948 -54.7941 34.5325 1.57746 34.5325 23.0645 GPRESSAVG: 45782500 60.7394 -17.3949 -0.428542 -19.147 -53.3164 33.2995 2.63522 36.6814 22.1421 TIMING: 45782500 CPU: 65810.8, 0.00924822/step Wall: 65810.8, 0.00924822/step, 10.8345 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45782500 1878.8547 10404.5418 6891.7140 86.2411 -81487.9832 841.1089 0.0000 0.0000 24415.2457 -36970.2770 310.2721 -61385.5227 -36792.8475 310.2893 469.8835 459.0941 349798.0760 9.8375 9.8550 PRESSURE: 45783000 23.4004 283.318 468.46 283.318 -94.5961 38.8937 468.46 38.8937 -60.5822 GPRESSURE: 45783000 17.392 328.81 333.891 5.70036 17.1188 222.572 473.239 59.3137 -123.42 PRESSAVG: 45783000 46.0659 -3.79186 -0.454342 -3.79186 -34.1202 -5.22296 -0.454342 -5.22296 -8.0719 GPRESSAVG: 45783000 48.3894 -2.65381 0.893215 -5.58429 -32.921 -4.81673 0.547041 -6.97573 -8.34819 TIMING: 45783000 CPU: 65815.4, 0.00924136/step Wall: 65815.4, 0.00924136/step, 10.8252 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45783000 1892.1128 10544.5769 6895.4912 88.2928 -81029.5920 391.7116 0.0000 0.0000 24347.6882 -36869.7185 309.4136 -61217.4067 -36697.8536 310.0424 -43.9260 -29.6365 351480.2482 1.2913 2.3734 LDB: ============= START OF LOAD BALANCING ============== 65820.7 LDB: ============== END OF LOAD BALANCING =============== 65820.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65820.7 LDB: ============= START OF LOAD BALANCING ============== 65821 LDB: Largest compute 454 load 0.043736 is 13.3% of average load 0.329014 LDB: Average compute 0.011260 is 3.4% of average load 0.329014 LDB: TIME 65821 LOAD: AVG 0.329014 MAX 0.356402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65821 LOAD: AVG 0.329014 MAX 0.356402 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65821 LOAD: AVG 0.329014 MAX 0.346727 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65821 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65821 PRESSURE: 45783500 -515.808 28.263 461.892 28.263 -291.603 306.085 461.892 306.085 604.803 GPRESSURE: 45783500 -513.832 70.968 502.672 -27.7944 -186.859 302.362 393.807 420.371 551.669 PRESSAVG: 45783500 66.195 8.07539 4.19814 8.07539 -41.1312 -18.3526 4.19814 -18.3526 8.95565 GPRESSAVG: 45783500 65.7574 4.41844 4.05291 10.187 -40.0288 -16.633 2.77963 -20.4219 9.58571 TIMING: 45783500 CPU: 65820.1, 0.00926803/step Wall: 65820.1, 0.00926803/step, 10.8552 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45783500 2006.5385 10371.5569 6934.7869 97.8933 -81254.8066 504.7659 0.0000 0.0000 24482.1027 -36857.1625 311.1217 -61339.2651 -36670.2208 310.6655 -67.5359 -49.6741 350764.1942 11.3398 11.7714 PRESSURE: 45784000 50.9489 176.41 342.232 176.41 368.057 -194.562 342.232 -194.562 125.861 GPRESSURE: 45784000 125.298 110.755 264.427 62.3833 386.352 -115.028 355.323 -61.9095 143.894 PRESSAVG: 45784000 13.5242 4.77096 2.45533 4.77096 -46.8349 22.5684 2.45533 22.5684 26.0217 GPRESSAVG: 45784000 15.0987 4.82175 1.38908 4.4918 -46.2901 21.569 2.55173 23.9583 26.2455 TIMING: 45784000 CPU: 65824.7, 0.00925338/step Wall: 65824.7, 0.00925338/step, 10.8367 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45784000 1917.0544 10426.7108 6908.0178 84.1268 -81495.8751 535.9651 0.0000 0.0000 24536.1305 -37087.8698 311.8083 -61624.0002 -36911.1762 310.4905 181.6222 218.5145 348786.4344 -2.4296 -1.6486 PRESSURE: 45784500 565.328 24.8151 -15.2924 24.8151 311.392 -36.681 -15.2924 -36.681 290.023 GPRESSURE: 45784500 651.761 120.728 231.508 -11.6896 349.247 -180.212 -124.735 -21.2554 229.132 PRESSAVG: 45784500 43.3548 31.3958 56.8108 31.3958 -15.2272 -18.8792 56.8108 -18.8792 24.8678 GPRESSAVG: 45784500 44.1218 31.5427 57.2029 31.0485 -16.0591 -20.7849 58.8494 -17.8749 23.5041 TIMING: 45784500 CPU: 65829.3, 0.00928829/step Wall: 65829.3, 0.00928829/step, 10.8763 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45784500 1859.4470 10495.5853 6938.0360 83.8665 -81842.0684 778.5667 0.0000 0.0000 24286.7205 -37399.8463 308.6388 -61686.5669 -37225.8800 309.2508 388.9142 410.0464 350470.4698 17.6652 17.1889 LDB: ============= START OF LOAD BALANCING ============== 65835.5 LDB: ============== END OF LOAD BALANCING =============== 65835.5 LDB: =============== DONE WITH MIGRATION ================ 65835.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65835.9 LDB: Largest compute 3083 load 0.043540 is 13.3% of average load 0.328328 LDB: Average compute 0.011264 is 3.4% of average load 0.328328 LDB: TIME 65835.9 LOAD: AVG 0.328328 MAX 0.357553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65835.9 LOAD: AVG 0.328328 MAX 0.357553 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65835.9 LOAD: AVG 0.328328 MAX 0.345859 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65835.9 LDB: =============== DONE WITH MIGRATION ================ 65835.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45785000 WRITING COORDINATES TO RESTART FILE AT STEP 45785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45785000 -23.8815 -137.999 -162.904 -137.999 -195.264 126.593 -162.904 126.593 -209.178 GPRESSURE: 45785000 -142.831 73.3475 -219.103 -22.0638 -105.119 174.95 -285.504 -82.3231 -136.47 PRESSAVG: 45785000 37.4131 6.81272 -34.658 6.81272 12.7285 -1.61723 -34.658 -1.61723 -23.5161 GPRESSAVG: 45785000 37.1201 7.36574 -35.5324 7.9364 10.8194 -1.31441 -37.1194 -3.62028 -23.3644 TIMING: 45785000 CPU: 65834, 0.00929241/step Wall: 65834, 0.00929241/step, 10.8799 hours remaining, 3914.324219 MB of memory 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 1937.1176 10459.7603 6948.3660 88.5917 -81392.6954 431.9373 0.0000 0.0000 24371.1660 -37155.7564 309.7119 -61526.9225 -36980.4199 309.6599 -142.7746 -128.1400 348692.1111 8.8751 8.1917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45785000 PRESSURE: 45785500 370.091 50.6191 -124.725 50.6191 584.387 -19.4935 -124.725 -19.4935 314.268 GPRESSURE: 45785500 331.879 23.1578 -177.678 60.5474 611.198 63.4837 -233.602 80.0209 423.487 PRESSAVG: 45785500 9.48339 -27.4394 -22.791 -27.4394 -52.6871 -20.5849 -22.791 -20.5849 31.5987 GPRESSAVG: 45785500 8.96374 -27.7405 -22.5394 -26.1001 -52.1286 -20.3838 -23.5697 -21.9372 31.2009 TIMING: 45785500 CPU: 65838.6, 0.00926179/step Wall: 65838.6, 0.00926179/step, 10.8427 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45785500 1863.0010 10399.5006 6940.0649 94.5711 -81749.3677 621.7674 0.0000 0.0000 24489.2168 -37341.2460 311.2122 -61830.4627 -37158.1007 309.2755 422.9152 455.5213 348133.1170 -3.8683 -3.9880 PRESSURE: 45786000 87.0087 -208.607 -186.269 -208.607 402.532 -539.359 -186.269 -539.359 137.056 GPRESSURE: 45786000 111.528 -113.738 -189.736 -181.428 307.155 -445.034 -117.01 -362.006 204.222 PRESSAVG: 45786000 -47.2847 11.2789 5.14207 11.2789 25.1984 31.1722 5.14207 31.1722 3.65681 GPRESSAVG: 45786000 -48.2501 12.138 4.47062 10.6994 23.5982 32.7311 7.49321 30.8383 2.96669 TIMING: 45786000 CPU: 65843.2, 0.00924091/step Wall: 65843.2, 0.00924091/step, 10.817 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45786000 1884.9253 10589.4906 7018.7228 82.1790 -81495.5179 638.0531 0.0000 0.0000 24243.4245 -37038.7227 308.0886 -61282.1471 -36866.2452 309.6162 208.8656 207.6352 349361.6347 -6.1432 -7.2284 PRESSURE: 45786500 247.271 -95.4567 568.962 -95.4567 49.897 61.9661 568.962 61.9661 49.8716 GPRESSURE: 45786500 146.646 243.065 472.788 -68.4324 111.431 177.522 652.775 -50.5205 87.193 PRESSAVG: 45786500 32.4233 36.7102 30.7068 36.7102 6.83164 -21.8989 30.7068 -21.8989 18.7519 GPRESSAVG: 45786500 31.7797 39.1629 31.9697 37.061 4.79081 -22.8772 28.4627 -22.299 18.4221 TIMING: 45786500 CPU: 65847.8, 0.00920061/step Wall: 65847.8, 0.00920061/step, 10.7685 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45786500 1875.5170 10350.1959 6916.4190 75.9176 -81171.3310 366.5235 0.0000 0.0000 24498.6266 -37088.1315 311.3317 -61586.7580 -36916.1241 309.9269 115.6799 115.0899 349249.6704 19.3356 18.3309 LDB: ============= START OF LOAD BALANCING ============== 65850.3 LDB: ============== END OF LOAD BALANCING =============== 65850.3 LDB: =============== DONE WITH MIGRATION ================ 65850.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65850.7 LDB: Largest compute 3083 load 0.046580 is 14.1% of average load 0.329706 LDB: Average compute 0.011284 is 3.4% of average load 0.329706 LDB: TIME 65850.7 LOAD: AVG 0.329706 MAX 0.354032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65850.7 LOAD: AVG 0.329706 MAX 0.354032 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65850.7 LOAD: AVG 0.329706 MAX 0.347511 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65850.7 LDB: =============== DONE WITH MIGRATION ================ 65850.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45787000 -16.0253 52.2228 132.103 52.2228 323.914 -195.112 132.103 -195.112 -472.684 GPRESSURE: 45787000 7.47499 15.2798 179.651 118.509 409.127 -285.897 257.844 -160.022 -538.8 PRESSAVG: 45787000 -8.75537 20.7949 -23.249 20.7949 61.6359 -21.668 -23.249 -21.668 -8.63624 GPRESSAVG: 45787000 -8.0788 17.7885 -22.6325 18.2862 62.8968 -19.7613 -22.4459 -24.5777 -9.47881 TIMING: 45787000 CPU: 65852.5, 0.00923922/step Wall: 65852.5, 0.00923922/step, 10.8125 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45787000 1903.7942 10462.2906 6950.9230 86.5281 -81156.3396 389.7200 0.0000 0.0000 24272.0851 -37090.9987 308.4528 -61363.0838 -36912.1538 309.7454 -54.9318 -40.7327 348883.8280 14.7481 15.1130 PRESSURE: 45787500 -188.046 98.6869 74.1142 98.6869 -122.322 283.004 74.1142 283.004 -159.078 GPRESSURE: 45787500 -91.7733 68.543 81.8267 1.53132 -38.506 288.765 147.103 148.233 -314.979 PRESSAVG: 45787500 -11.0579 37.9486 25.982 37.9486 7.64307 -46.0768 25.982 -46.0768 0.245535 GPRESSAVG: 45787500 -11.224 37.508 24.2168 38.3219 8.99858 -46.1611 27.0136 -44.5479 -0.0865435 TIMING: 45787500 CPU: 65857.1, 0.00921095/step Wall: 65857.1, 0.00921095/step, 10.7781 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45787500 1919.1274 10443.8124 6961.1395 92.4891 -81540.6427 611.4089 0.0000 0.0000 24471.0498 -37041.6157 310.9813 -61512.6655 -36864.0255 309.5281 -156.4822 -148.4195 349646.9788 -1.0564 -0.7707 PRESSURE: 45788000 229.255 -63.8628 322.407 -63.8628 -191.594 -162.252 322.407 -162.252 -160.71 GPRESSURE: 45788000 300.864 -43.646 382.578 -29.4202 -216.729 -59.4001 219.069 -264.761 -175.68 PRESSAVG: 45788000 -3.97244 -11.8059 -8.32723 -11.8059 -3.96925 -20.3554 -8.32723 -20.3554 7.40793 GPRESSAVG: 45788000 -2.71001 -12.1863 -8.09482 -9.88843 -5.36694 -21.3792 -8.35969 -18.9842 5.89234 TIMING: 45788000 CPU: 65861.7, 0.00918968/step Wall: 65861.7, 0.00918968/step, 10.7519 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45788000 1875.9042 10538.0845 6967.8041 93.2109 -81518.6290 581.3012 0.0000 0.0000 24320.2479 -37142.0762 309.0649 -61462.3241 -36966.7745 309.8740 -41.0167 -30.5148 350004.5766 -0.1779 -0.7282 LDB: ============= START OF LOAD BALANCING ============== 65865 LDB: ============== END OF LOAD BALANCING =============== 65865 LDB: =============== DONE WITH MIGRATION ================ 65865 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65865.4 LDB: Largest compute 3083 load 0.044179 is 13.5% of average load 0.327959 LDB: Average compute 0.011225 is 3.4% of average load 0.327959 LDB: TIME 65865.4 LOAD: AVG 0.327959 MAX 0.356381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65865.4 LOAD: AVG 0.327959 MAX 0.356381 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65865.4 LOAD: AVG 0.327959 MAX 0.345771 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65865.4 LDB: =============== DONE WITH MIGRATION ================ 65865.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45788500 -480.952 -291.27 91.7825 -291.27 215.625 113.518 91.7825 113.518 68.8046 GPRESSURE: 45788500 -282.606 -306.031 208.79 -318.87 198.213 -70.7834 97.7957 100.463 -26.3125 PRESSAVG: 45788500 6.80171 -22.3176 -3.26722 -22.3176 1.09344 28.8331 -3.26722 28.8331 -12.8059 GPRESSAVG: 45788500 5.97885 -20.5294 -3.53519 -24.3001 1.54184 27.5886 -2.38478 28.1293 -12.6221 TIMING: 45788500 CPU: 65866.3, 0.00924648/step Wall: 65866.3, 0.00924648/step, 10.8171 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45788500 1934.8517 10528.2627 6943.4904 88.0485 -81229.7174 491.6687 0.0000 0.0000 24369.8373 -36873.5581 309.6951 -61243.3954 -36688.1832 310.4465 -65.5072 -36.9019 350024.0779 -1.6369 -1.7005 PRESSURE: 45789000 536.662 273.203 43.9648 273.203 176.5 -309.541 43.9648 -309.541 -242.462 GPRESSURE: 45789000 640.504 299.605 86.3847 154.781 200.501 -215.969 102.72 -320.53 -348.56 PRESSAVG: 45789000 43.0339 34.8591 20.4135 34.8591 20.3697 6.28442 20.4135 6.28442 -5.18402 GPRESSAVG: 45789000 42.6586 33.8884 20.9025 33.8233 19.2144 6.51364 20.9827 6.78739 -4.03865 TIMING: 45789000 CPU: 65870.9, 0.00923742/step Wall: 65870.9, 0.00923742/step, 10.8052 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45789000 1867.6627 10434.1777 6973.2783 93.5754 -81612.7640 599.7147 0.0000 0.0000 24366.3194 -37278.0358 309.6504 -61644.3552 -37108.7951 309.8166 156.9001 164.1483 348736.0883 19.4065 19.2781 PRESSURE: 45789500 -281.73 -33.5075 -12.0204 -33.5075 -168.529 79.3666 -12.0204 79.3666 49.4259 GPRESSURE: 45789500 -367.715 105.438 -112.574 86.5169 -39.7163 51.1525 75.976 -30.7294 58.711 PRESSAVG: 45789500 -13.9862 23.2961 12.1709 23.2961 -10.5605 -23.6668 12.1709 -23.6668 11.6754 GPRESSAVG: 45789500 -13.7727 24.7334 12.4107 22.7349 -12.1068 -24.7181 11.4437 -22.8289 11.8036 TIMING: 45789500 CPU: 65875.5, 0.00921834/step Wall: 65875.5, 0.00921834/step, 10.7816 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45789500 1915.1642 10532.6607 6881.2129 93.3638 -81241.3455 499.0004 0.0000 0.0000 24286.9848 -37032.9587 308.6422 -61319.9435 -36864.9380 309.7162 -133.6111 -116.2401 349516.8697 -4.2904 -4.6920 LDB: ============= START OF LOAD BALANCING ============== 65879.8 LDB: ============== END OF LOAD BALANCING =============== 65879.8 LDB: =============== DONE WITH MIGRATION ================ 65879.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65880.2 LDB: Largest compute 3084 load 0.044659 is 13.6% of average load 0.328892 LDB: Average compute 0.011262 is 3.4% of average load 0.328892 LDB: TIME 65880.2 LOAD: AVG 0.328892 MAX 0.352915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65880.2 LOAD: AVG 0.328892 MAX 0.352915 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65880.2 LOAD: AVG 0.328892 MAX 0.346752 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65880.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65880.2 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 -439.116 -145.759 198.435 -145.759 -317.646 290.669 198.435 290.669 350.115 GPRESSURE: 45790000 -322.472 -58.2672 151.448 -417.66 -196.144 352.79 258.4 322.635 236.901 PRESSAVG: 45790000 11.1488 15.3848 -25.6309 15.3848 -31.6515 -13.0863 -25.6309 -13.0863 6.16668 GPRESSAVG: 45790000 12.3656 15.0903 -26.986 16.6213 -31.3181 -12.6888 -26.8074 -13.4931 5.71348 TIMING: 45790000 CPU: 65880.2, 0.00929332/step Wall: 65880.2, 0.00929332/step, 10.868 hours remaining, 3914.324219 MB of memory 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 1859.6409 10438.0632 6918.0231 77.8411 -81231.1304 518.5429 0.0000 0.0000 24548.7274 -36870.2918 311.9684 -61419.0192 -36693.7374 310.0173 -135.5489 -93.9050 349781.6820 -4.7787 -4.4130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45790000 PRESSURE: 45790500 289.949 660.36 -207.248 660.36 493.198 -165.619 -207.248 -165.619 121.49 GPRESSURE: 45790500 367.918 348.302 -213.043 625.562 363.045 -115.487 40.9696 -126.981 214.955 PRESSAVG: 45790500 -15.6624 -11.0478 -77.8462 -11.0478 28.1209 31.7647 -77.8462 31.7647 28.4184 GPRESSAVG: 45790500 -16.4062 -11.3325 -75.9875 -11.5839 26.6841 31.6681 -78.7662 29.9919 29.4632 TIMING: 45790500 CPU: 65884.8, 0.00922659/step Wall: 65884.8, 0.00922659/step, 10.7887 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45790500 1884.4696 10284.1122 6903.7873 86.2647 -81296.9036 622.6834 0.0000 0.0000 24410.9013 -37104.6851 310.2169 -61515.5864 -36937.5377 310.3767 301.5459 315.3059 349686.8454 13.6257 13.2470 PRESSURE: 45791000 79.7592 88.5761 31.8507 88.5761 -321.892 -288.852 31.8507 -288.852 427.952 GPRESSURE: 45791000 -41.8069 86.3184 -30.1339 38.6712 -191.971 -394.154 -40.0365 -51.399 526.345 PRESSAVG: 45791000 -48.4454 4.14825 -75.2409 4.14825 -7.38459 -11.2694 -75.2409 -11.2694 -2.94437 GPRESSAVG: 45791000 -49.3297 5.36429 -74.3582 2.93528 -6.41518 -9.41441 -73.9171 -11.5079 -4.69654 TIMING: 45791000 CPU: 65889.4, 0.00923169/step Wall: 65889.4, 0.0092317/step, 10.7934 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45791000 1888.0652 10312.5050 6883.1055 94.5123 -81452.1604 739.6823 0.0000 0.0000 24455.4186 -37078.8715 310.7826 -61534.2902 -36903.2831 309.6088 61.9396 97.5223 351733.1420 -19.5915 -20.1471 LDB: ============= START OF LOAD BALANCING ============== 65894.6 LDB: ============== END OF LOAD BALANCING =============== 65894.6 LDB: =============== DONE WITH MIGRATION ================ 65894.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65895 LDB: Largest compute 3084 load 0.045225 is 13.8% of average load 0.328564 LDB: Average compute 0.011239 is 3.4% of average load 0.328564 LDB: TIME 65895 LOAD: AVG 0.328564 MAX 0.353106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65895 LOAD: AVG 0.328564 MAX 0.353106 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65895 LOAD: AVG 0.328564 MAX 0.346129 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65895 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65895 PRESSURE: 45791500 -29.905 150.225 115.193 150.225 89.3682 -580.104 115.193 -580.104 226.571 GPRESSURE: 45791500 133.581 198.794 70.2163 74.6244 15.2254 -591.83 162.282 -585.581 201.013 PRESSAVG: 45791500 -44.5083 -42.7131 -86.8026 -42.7131 40.8063 4.59331 -86.8026 4.59331 -0.599739 GPRESSAVG: 45791500 -42.8899 -44.0199 -86.0389 -41.8383 39.477 5.05568 -87.6398 5.5477 -0.934635 TIMING: 45791500 CPU: 65894, 0.0092348/step Wall: 65894, 0.0092348/step, 10.7957 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45791500 1869.2050 10314.0656 6891.4234 103.2156 -81417.6838 547.3000 0.0000 0.0000 24385.2412 -37307.2330 309.8908 -61692.4742 -37134.9267 309.2155 95.3447 116.6063 350032.8185 -1.4339 -1.4492 PRESSURE: 45792000 205.141 52.0442 -92.2163 52.0442 24.2009 11.2742 -92.2163 11.2742 191.194 GPRESSURE: 45792000 239.729 175.8 -2.31239 -8.95384 49.7114 -33.7144 43.6845 142.354 174.583 PRESSAVG: 45792000 -32.6419 -22.577 -80.1437 -22.577 21.9906 -21.6089 -80.1437 -21.6089 -2.58284 GPRESSAVG: 45792000 -33.2577 -20.4601 -82.4789 -25.0192 21.6045 -20.4607 -79.5549 -21.9557 -3.70248 TIMING: 45792000 CPU: 65898.6, 0.0092396/step Wall: 65898.6, 0.0092396/step, 10.8001 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45792000 1911.1578 10435.6951 6901.3541 87.4546 -81407.4065 665.9830 0.0000 0.0000 24138.2436 -37267.5183 306.7519 -61405.7619 -37087.0276 308.9226 140.1786 154.6745 349237.5568 -4.4114 -5.1186 PRESSURE: 45792500 357.365 -159.18 424.171 -159.18 520.468 -245.481 424.171 -245.481 545.622 GPRESSURE: 45792500 406.233 -221.616 358.719 -200.591 527.999 -263.824 366.146 -121.782 576.118 PRESSAVG: 45792500 50.6121 -33.2551 -10.2206 -33.2551 51.378 16.5097 -10.2206 16.5097 4.37667 GPRESSAVG: 45792500 52.5308 -33.915 -8.8289 -31.6287 52.151 17.3393 -11.0719 17.1068 2.38832 TIMING: 45792500 CPU: 65903.2, 0.00924493/step Wall: 65903.2, 0.00924493/step, 10.805 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45792500 1904.3525 10296.3365 6869.4062 78.0087 -81380.7867 642.6180 0.0000 0.0000 24061.3112 -37528.7536 305.7743 -61590.0648 -37351.9102 308.0970 474.4847 503.4504 348336.7692 35.4556 35.6900 LDB: ============= START OF LOAD BALANCING ============== 65909.4 LDB: ============== END OF LOAD BALANCING =============== 65909.4 LDB: =============== DONE WITH MIGRATION ================ 65909.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65909.8 LDB: Largest compute 3083 load 0.044775 is 13.6% of average load 0.328682 LDB: Average compute 0.011250 is 3.4% of average load 0.328682 LDB: TIME 65909.8 LOAD: AVG 0.328682 MAX 0.357894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65909.8 LOAD: AVG 0.328682 MAX 0.357894 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65909.8 LOAD: AVG 0.328682 MAX 0.346389 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65909.8 LDB: =============== DONE WITH MIGRATION ================ 65909.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45793000 17.3851 41.7829 -252.486 41.7829 82.3769 -87.7831 -252.486 -87.7831 49.6318 GPRESSURE: 45793000 -8.72606 155.913 -242.545 85.5565 119.786 139.487 -116.226 -130.754 43.567 PRESSAVG: 45793000 36.2323 -47.1787 -18.5901 -47.1787 10.8626 -4.24799 -18.5901 -4.24799 -29.0144 GPRESSAVG: 45793000 35.8363 -47.0578 -19.7165 -45.7315 10.6642 -4.74428 -15.0949 -3.9799 -27.7361 TIMING: 45793000 CPU: 65907.9, 0.00923025/step Wall: 65907.9, 0.00923026/step, 10.7866 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45793000 1880.9474 10495.3391 6921.0292 84.6145 -81725.6371 644.0352 0.0000 0.0000 24515.0638 -37184.6079 311.5406 -61699.6717 -37007.6724 309.4724 49.7979 51.5422 350285.5018 6.0268 6.2548 PRESSURE: 45793500 234.095 -172.357 -119.76 -172.357 569.691 69.3865 -119.76 69.3865 86.1153 GPRESSURE: 45793500 206.615 -344.27 -62.6024 -316.953 611.453 95.8698 2.22155 222.643 102.428 PRESSAVG: 45793500 -29.2163 -15.7757 3.36193 -15.7757 28.7204 -17.134 3.36193 -17.134 0.37429 GPRESSAVG: 45793500 -27.4108 -16.3016 2.46227 -17.0264 29.7482 -17.993 5.41527 -16.7944 -0.0871311 TIMING: 45793500 CPU: 65912.5, 0.0091902/step Wall: 65912.5, 0.0091902/step, 10.7385 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45793500 1866.5238 10325.9335 6877.7130 98.0643 -81640.2641 718.7359 0.0000 0.0000 24194.6181 -37558.6756 307.4684 -61753.2936 -37381.9639 309.4918 296.6339 306.8321 348231.1048 -0.0405 0.7501 PRESSURE: 45794000 503.345 247.38 11.172 247.38 937.377 47.6909 11.172 47.6909 370.099 GPRESSURE: 45794000 572.919 243.17 119.942 106.216 929.597 21.6902 11.9609 210.828 251.246 PRESSAVG: 45794000 -56.4184 -6.91303 15.375 -6.91303 73.7584 24.5426 15.375 24.5426 1.20918 GPRESSAVG: 45794000 -56.2936 -6.84446 14.5136 -6.46803 72.0509 25.9939 15.2426 24.3464 1.39923 TIMING: 45794000 CPU: 65917.1, 0.00920696/step Wall: 65917.1, 0.00920696/step, 10.7568 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45794000 1902.3988 10410.9612 6885.6493 90.6511 -81817.0756 833.6648 0.0000 0.0000 24571.0308 -37122.7196 312.2519 -61693.7504 -36948.0813 309.2123 603.6069 584.5871 349590.5958 6.1830 5.7188 PRESSURE: 45794500 -342.513 215.789 49.8116 215.789 586.773 -88.6247 49.8116 -88.6247 -48.0975 GPRESSURE: 45794500 -175.242 217.626 16.2538 332.571 377.014 -166.189 105.652 -71.0753 58.5021 PRESSAVG: 45794500 -25.4653 11.5259 -12.482 11.5259 51.4937 38.9764 -12.482 38.9764 9.0938 GPRESSAVG: 45794500 -26.8884 10.2266 -12.0038 11.3907 51.672 39.6524 -11.9047 39.9857 8.8948 TIMING: 45794500 CPU: 65921.7, 0.00923094/step Wall: 65921.7, 0.00923093/step, 10.7835 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45794500 1953.2856 10458.1131 6879.3319 82.4102 -81421.9585 634.0872 0.0000 0.0000 24368.1876 -37046.5429 309.6741 -61414.7305 -36868.5560 310.8657 65.3874 86.7581 349450.3644 11.7074 11.2261 LDB: ============= START OF LOAD BALANCING ============== 65924.1 LDB: ============== END OF LOAD BALANCING =============== 65924.1 LDB: =============== DONE WITH MIGRATION ================ 65924.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65924.5 LDB: Largest compute 3084 load 0.045464 is 13.9% of average load 0.328213 LDB: Average compute 0.011238 is 3.4% of average load 0.328213 LDB: TIME 65924.5 LOAD: AVG 0.328213 MAX 0.353727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65924.5 LOAD: AVG 0.328213 MAX 0.353727 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65924.5 LOAD: AVG 0.328213 MAX 0.345514 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65924.5 LDB: =============== DONE WITH MIGRATION ================ 65924.5 Info: useSync: 1 useProxySync: 0 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 -374.15 -293.023 265.832 -293.023 910.958 201.551 265.832 201.551 -436.643 GPRESSURE: 45795000 -353.725 -225.875 39.262 -249.982 816.331 137.43 216.591 74.413 -291.41 PRESSAVG: 45795000 13.1314 7.05563 23.4643 7.05563 35.7219 57.2845 23.4643 57.2845 -35.1361 GPRESSAVG: 45795000 10.0995 4.26686 24.5317 7.61188 37.0491 57.2456 21.709 55.3692 -35.3679 TIMING: 45795000 CPU: 65926.3, 0.00923334/step Wall: 65926.3, 0.00923335/step, 10.7851 hours remaining, 3914.324219 MB of memory 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 1918.7846 10381.7982 6903.0159 89.7662 -81240.4270 597.4533 0.0000 0.0000 24393.8451 -36955.7637 310.0002 -61349.6088 -36785.5995 310.1515 33.3882 57.0656 350734.3071 4.5724 3.9269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45795000 PRESSURE: 45795500 -34.7367 -161.236 -122.002 -161.236 -64.5436 209.431 -122.002 209.431 137.463 GPRESSURE: 45795500 101.232 -207.001 -143.204 -140.261 -43.0536 95.0438 -230.304 305.097 125.979 PRESSAVG: 45795500 -39.6639 -84.7638 8.32311 -84.7638 42.8503 45.1539 8.32311 45.1539 11.6809 GPRESSAVG: 45795500 -38.9156 -85.3604 9.09183 -84.1732 41.2658 44.8642 9.08252 45.8668 10.8715 TIMING: 45795500 CPU: 65930.9, 0.00920789/step Wall: 65930.9, 0.00920789/step, 10.754 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45795500 1933.0202 10500.9368 6869.7591 93.3713 -81482.4467 703.6966 0.0000 0.0000 24311.4983 -37070.1643 308.9537 -61381.6627 -36895.0969 309.8251 12.7276 61.3858 350466.0622 4.9558 4.4073 PRESSURE: 45796000 -303.76 -189.34 -298.934 -189.34 149.804 42.4612 -298.934 42.4612 -110.735 GPRESSURE: 45796000 -240.356 -265.808 -174.933 -183.652 88.2789 32.6747 -374.201 242.674 -12.8851 PRESSAVG: 45796000 -20.5755 -72.1 -9.65977 -72.1 37.4457 45.5653 -9.65977 45.5653 -11.6202 GPRESSAVG: 45796000 -18.6864 -73.3833 -8.13912 -71.7261 38.3817 45.9667 -8.61468 43.5378 -10.8638 TIMING: 45796000 CPU: 65935.5, 0.00924066/step Wall: 65935.5, 0.00924066/step, 10.791 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45796000 1937.8749 10498.2531 6875.2680 86.9771 -81223.9555 537.6979 0.0000 0.0000 24409.9351 -36877.9494 310.2046 -61287.8845 -36686.9876 309.9331 -88.2303 -54.9874 352693.7230 1.7500 2.9438 LDB: ============= START OF LOAD BALANCING ============== 65938.9 LDB: ============== END OF LOAD BALANCING =============== 65938.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65938.9 LDB: ============= START OF LOAD BALANCING ============== 65939.3 LDB: Largest compute 3083 load 0.042727 is 13.0% of average load 0.327659 LDB: Average compute 0.011172 is 3.4% of average load 0.327659 LDB: TIME 65939.3 LOAD: AVG 0.327659 MAX 0.355133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65939.3 LOAD: AVG 0.327659 MAX 0.355133 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65939.3 LOAD: AVG 0.327659 MAX 0.34515 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65939.3 LDB: =============== DONE WITH MIGRATION ================ 65939.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45796500 323.333 -375.802 -224.552 -375.802 -292.418 -275.829 -224.552 -275.829 -83.3194 GPRESSURE: 45796500 226.24 -301.128 -274.079 -431.333 -136.611 -349.465 -233.201 -81.5604 -4.76321 PRESSAVG: 45796500 20.0599 -21.3805 -35.6916 -21.3805 0.88796 8.80084 -35.6916 8.80084 -16.0204 GPRESSAVG: 45796500 19.059 -21.6088 -35.9734 -20.3101 2.36857 8.37277 -37.3215 10.298 -15.8836 TIMING: 45796500 CPU: 65940.1, 0.00924037/step Wall: 65940.1, 0.00924037/step, 10.7894 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45796500 1852.4500 10333.9174 6917.1895 87.7891 -81248.3974 651.6110 0.0000 0.0000 24414.6856 -36990.7548 310.2650 -61405.4404 -36811.4770 309.6586 -17.4679 28.2885 350416.6808 1.6425 1.8480 PRESSURE: 45797000 -303.229 -98.6947 310.474 -98.6947 -211.735 204.226 310.474 204.226 452.485 GPRESSURE: 45797000 -166.864 -64.5348 326.793 -44.6075 -191.53 75.2652 200.481 169.604 356.323 PRESSAVG: 45797000 -22.8931 -25.4811 5.17498 -25.4811 -5.74 21.0899 5.17498 21.0899 10.7579 GPRESSAVG: 45797000 -20.9601 -24.1365 6.89522 -25.4592 -5.84199 21.8322 3.01036 19.999 9.29687 TIMING: 45797000 CPU: 65944.7, 0.00913985/step Wall: 65944.7, 0.00913985/step, 10.6708 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45797000 1895.5907 10389.7751 6943.4087 93.3184 -81130.4900 391.0015 0.0000 0.0000 24412.2540 -37005.1416 310.2341 -61417.3956 -36828.2712 309.4148 -20.8264 -0.6904 350321.4343 -5.9584 -5.8351 PRESSURE: 45797500 89.4447 -42.6871 147.074 -42.6871 129.692 -43.0297 147.074 -43.0297 -136.558 GPRESSURE: 45797500 77.8761 45.8183 345.188 70.6605 292.796 -27.0411 223.584 -110.246 -161.452 PRESSAVG: 45797500 40.342 -35.6713 41.4275 -35.6713 -43.5819 -8.04973 41.4275 -8.04973 23.9902 GPRESSAVG: 45797500 37.6209 -34.4624 40.3249 -34.4736 -44.747 -7.74334 41.9426 -8.81097 23.2131 TIMING: 45797500 CPU: 65949.3, 0.00913913/step Wall: 65949.3, 0.00913913/step, 10.6687 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45797500 1886.9565 10470.8224 6842.7220 98.1643 -81471.3568 630.6576 0.0000 0.0000 24472.5717 -37069.4624 311.0006 -61542.0341 -36887.9685 310.4984 27.5261 69.7398 351881.3749 6.9168 5.3624 LDB: ============= START OF LOAD BALANCING ============== 65953.6 LDB: ============== END OF LOAD BALANCING =============== 65953.6 LDB: =============== DONE WITH MIGRATION ================ 65953.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65953.9 LDB: Largest compute 3083 load 0.048248 is 14.7% of average load 0.328298 LDB: Average compute 0.011219 is 3.4% of average load 0.328298 LDB: TIME 65953.9 LOAD: AVG 0.328298 MAX 0.35249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65953.9 LOAD: AVG 0.328298 MAX 0.35249 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65953.9 LOAD: AVG 0.328298 MAX 0.346074 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65953.9 LDB: =============== DONE WITH MIGRATION ================ 65953.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45798000 -161.46 -163.515 33.3314 -163.515 -173.848 367.084 33.3314 367.084 -76.8724 GPRESSURE: 45798000 -268.758 -142.575 80.8693 -162.664 -90.4125 288.372 144.843 395.689 -11.1849 PRESSAVG: 45798000 33.23 -80.7153 -19.539 -80.7153 -35.3279 14.4348 -19.539 14.4348 2.39033 GPRESSAVG: 45798000 33.4548 -81.1812 -21.1875 -79.6583 -34.3649 15.1676 -19.2153 13.3032 2.05598 TIMING: 45798000 CPU: 65953.9, 0.0091839/step Wall: 65953.9, 0.0091839/step, 10.7197 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45798000 1906.5833 10474.4921 6911.5091 86.6728 -81451.5596 665.5883 0.0000 0.0000 24346.5533 -37060.1607 309.3992 -61406.7140 -36882.9072 310.5076 -137.3934 -123.4517 350393.4320 0.0975 0.3820 PRESSURE: 45798500 262.03 -256.272 -222.874 -256.272 -282.754 -12.3045 -222.874 -12.3045 312.091 GPRESSURE: 45798500 157.525 -211.024 -74.3351 -327.819 -183.518 39.7273 -129.621 74.5187 323.238 PRESSAVG: 45798500 25.1774 -49.3885 2.00347 -49.3885 -79.1206 41.4847 2.00347 41.4847 -9.04193 GPRESSAVG: 45798500 23.2248 -50.8447 2.63696 -51.6322 -78.2741 40.9276 2.35305 42.5762 -10.042 TIMING: 45798500 CPU: 65958.4, 0.00916617/step Wall: 65958.4, 0.00916617/step, 10.6977 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45798500 1924.9518 10426.3276 6875.0608 92.6942 -81245.0099 495.7501 0.0000 0.0000 24394.0191 -37036.2062 310.0024 -61430.2253 -36859.0861 309.9126 97.1224 99.0817 350613.3488 -20.9951 -21.6971 PRESSURE: 45799000 -323.382 107.48 -91.0693 107.48 -546.742 -18.0177 -91.0693 -18.0177 -495.849 GPRESSURE: 45799000 -228.991 66.6155 -218.611 -9.82984 -557.641 -139.484 78.0685 25.0289 -507.597 PRESSAVG: 45799000 -1.87804 -67.2112 37.5844 -67.2112 36.3698 29.021 37.5844 29.021 -6.86825 GPRESSAVG: 45799000 0.865646 -68.3313 37.4175 -69.5537 35.4094 30.2753 37.0602 28.2111 -7.4144 TIMING: 45799000 CPU: 65963, 0.00915624/step Wall: 65963, 0.00915624/step, 10.6848 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45799000 1926.2911 10489.4609 6914.1416 85.4274 -81350.5060 564.7077 0.0000 0.0000 24435.7310 -36934.7463 310.5324 -61370.4773 -36757.0163 310.5589 -455.3243 -431.4098 350934.7564 9.2078 9.6202 LDB: ============= START OF LOAD BALANCING ============== 65968.2 LDB: ============== END OF LOAD BALANCING =============== 65968.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65968.2 LDB: ============= START OF LOAD BALANCING ============== 65968.6 LDB: Largest compute 3084 load 0.044302 is 13.5% of average load 0.327737 LDB: Average compute 0.011213 is 3.4% of average load 0.327737 LDB: TIME 65968.6 LOAD: AVG 0.327737 MAX 0.352664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65968.6 LOAD: AVG 0.327737 MAX 0.352664 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65968.6 LOAD: AVG 0.327737 MAX 0.345228 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65968.6 LDB: =============== DONE WITH MIGRATION ================ 65968.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45799500 -128.124 -232.046 4.76196 -232.046 -353.711 24.3472 4.76196 24.3472 -362.971 GPRESSURE: 45799500 -27.2479 -91.2982 -86.7176 -214.395 -469.687 50.3803 53.3121 -138.837 -306.162 PRESSAVG: 45799500 -30.5061 -69.9682 -58.1382 -69.9682 2.38036 -1.6159 -58.1382 -1.6159 13.9058 GPRESSAVG: 45799500 -30.145 -70.0553 -59.6469 -68.2658 2.60506 -0.276506 -58.7227 -1.52534 13.5368 TIMING: 45799500 CPU: 65967.6, 0.00921033/step Wall: 65967.6, 0.00921033/step, 10.7467 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45799500 1901.8585 10468.8155 6918.0232 108.1312 -81256.9272 487.3293 0.0000 0.0000 24660.9947 -36711.7748 313.3951 -61372.7695 -36542.7356 311.0812 -281.6019 -267.6988 350648.7506 -4.7400 -4.6677 PRESSURE: 45800000 97.7953 184.786 134.868 184.786 -314.239 467.393 134.868 467.393 62.6067 GPRESSURE: 45800000 118.727 302.742 183.691 14.5982 -211.047 541.935 255.357 440.597 -3.97705 PRESSAVG: 45800000 6.78927 -19.7694 -5.1893 -19.7694 8.96236 -10.4299 -5.1893 -10.4299 -16.4243 GPRESSAVG: 45800000 7.18584 -18.9176 -5.81442 -17.6929 9.03944 -9.22229 -4.48751 -9.34922 -18.4821 TIMING: 45800000 CPU: 65972.2, 0.00919676/step Wall: 65972.2, 0.00919676/step, 10.7295 hours remaining, 3914.324219 MB of memory 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 1949.9106 10537.8378 6884.7522 82.5343 -81009.3493 469.7073 0.0000 0.0000 24442.9366 -36641.6705 310.6240 -61084.6071 -36465.9181 312.2164 -51.2789 -32.0989 350857.3195 -0.2242 -0.7523 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 75.1722 132.926 37.5695 132.926 618.818 -182.937 37.5695 -182.937 155.323 GPRESSURE: 45800500 164.939 219.008 20.2194 260.919 397.422 -85.1328 -98.5059 -169.454 337.063 PRESSAVG: 45800500 -14.5419 -12.443 -41.0379 -12.443 27.1345 24.1863 -41.0379 24.1863 -19.0774 GPRESSAVG: 45800500 -13.674 -13.0444 -40.8449 -12.4002 25.9455 23.6392 -39.139 23.0933 -19.3471 TIMING: 45800500 CPU: 65976.9, 0.00926393/step Wall: 65976.9, 0.00926393/step, 10.8066 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45800500 1907.3111 10541.6604 6904.7137 91.8525 -81519.7898 734.0028 0.0000 0.0000 24364.5307 -36975.7186 309.6276 -61340.2493 -36806.3905 311.2981 283.1044 299.8082 349592.6971 -2.1616 -2.3585 LDB: ============= START OF LOAD BALANCING ============== 65983 LDB: ============== END OF LOAD BALANCING =============== 65983 LDB: =============== DONE WITH MIGRATION ================ 65983 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65983.4 LDB: Largest compute 3083 load 0.043852 is 13.4% of average load 0.328071 LDB: Average compute 0.011212 is 3.4% of average load 0.328071 LDB: TIME 65983.4 LOAD: AVG 0.328071 MAX 0.350915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65983.4 LOAD: AVG 0.328071 MAX 0.350915 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65983.4 LOAD: AVG 0.328071 MAX 0.34585 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65983.4 LDB: =============== DONE WITH MIGRATION ================ 65983.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45801000 367.227 -22.2132 39.1016 -22.2132 372.996 -347.46 39.1016 -347.46 -91.5451 GPRESSURE: 45801000 386.42 -12.8086 19.8681 114.797 441.487 -357.416 149.777 -326.847 -122.2 PRESSAVG: 45801000 24.3928 -43.9581 1.25075 -43.9581 -14.0057 9.60442 1.25075 9.60442 1.27434 GPRESSAVG: 45801000 26.4631 -44.2316 0.872144 -41.6915 -13.9806 10.5366 -0.940662 9.38239 0.281995 TIMING: 45801000 CPU: 65981.5, 0.0092435/step Wall: 65981.5, 0.0092435/step, 10.7815 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45801000 1903.6859 10418.1012 6854.8468 89.5550 -81652.0208 839.9207 0.0000 0.0000 24623.4833 -36922.4279 312.9184 -61545.9112 -36742.9896 309.9645 216.2260 235.2359 349433.1379 3.8871 4.2548 PRESSURE: 45801500 -7.74336 5.75621 55.9808 5.75621 -3.22169 300.227 55.9808 300.227 437.357 GPRESSURE: 45801500 -94.3045 2.78372 138.915 45.75 3.83529 189.556 -19.9378 26.5373 533.575 PRESSAVG: 45801500 -22.2798 -100.564 -7.77004 -100.564 20.4034 -33.8448 -7.77004 -33.8448 29.5853 GPRESSAVG: 45801500 -23.2333 -100.145 -7.62654 -98.6069 19.625 -36.2826 -6.77627 -33.3945 29.9562 TIMING: 45801500 CPU: 65986.1, 0.00920653/step Wall: 65986.1, 0.00920654/step, 10.7371 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45801500 1876.3102 10483.5876 6925.0884 83.5010 -81113.2675 425.3247 0.0000 0.0000 24265.4049 -37054.0508 308.3679 -61319.4557 -36873.9457 309.9042 142.1306 147.7020 349869.8522 9.2363 8.7827 PRESSURE: 45802000 -243.541 85.6512 -216.649 85.6512 89.8293 222.453 -216.649 222.453 45.979 GPRESSURE: 45802000 -197.463 144.726 -209.659 139.777 140.864 105.577 -437.771 79.6555 51.9335 PRESSAVG: 45802000 18.2386 6.29338 37.9975 6.29338 21.4644 -34.2188 37.9975 -34.2188 -32.0764 GPRESSAVG: 45802000 18.9125 7.83855 37.5746 3.46694 22.122 -34.4999 38.9188 -34.55 -32.3624 TIMING: 45802000 CPU: 65990.7, 0.00926924/step Wall: 65990.7, 0.00926924/step, 10.809 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45802000 1918.0157 10525.5852 6911.4863 90.9466 -81590.9572 645.3099 0.0000 0.0000 24500.1245 -36999.4891 311.3508 -61499.6136 -36811.7010 311.3651 -35.9108 -1.5553 349630.1853 2.5422 2.8907 PRESSURE: 45802500 369.366 82.5771 -442.715 82.5771 3.68954 31.0111 -442.715 31.0111 283.182 GPRESSURE: 45802500 474.119 87.3633 -419.119 31.8998 -7.24263 79.0774 -472.031 25.8759 252.344 PRESSAVG: 45802500 -6.88906 -29.6844 -12.1322 -29.6844 6.03071 -26.3337 -12.1322 -26.3337 -3.51383 GPRESSAVG: 45802500 -8.1287 -30.8848 -13.1487 -29.3615 4.11223 -24.8884 -11.7416 -24.9864 -4.95531 TIMING: 45802500 CPU: 65995.3, 0.00920482/step Wall: 65995.3, 0.00920482/step, 10.7326 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45802500 1884.4648 10364.6015 6964.1774 94.3183 -81474.6391 688.8778 0.0000 0.0000 24580.0574 -36898.1418 312.3666 -61478.1992 -36711.5358 312.0010 218.7461 239.7401 349069.3734 -1.4574 -2.9906 LDB: ============= START OF LOAD BALANCING ============== 65997.8 LDB: ============== END OF LOAD BALANCING =============== 65997.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65997.8 LDB: ============= START OF LOAD BALANCING ============== 65998.2 LDB: Largest compute 3083 load 0.045027 is 13.6% of average load 0.329886 LDB: Average compute 0.011267 is 3.4% of average load 0.329886 LDB: TIME 65998.2 LOAD: AVG 0.329886 MAX 0.357992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 65998.2 LOAD: AVG 0.329886 MAX 0.357992 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 65998.2 LOAD: AVG 0.329886 MAX 0.347472 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 65998.2 LDB: =============== DONE WITH MIGRATION ================ 65998.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45803000 -198.189 253.929 -245.429 253.929 -798.141 -270.088 -245.429 -270.088 -236.932 GPRESSURE: 45803000 -163.182 141.697 -132.64 304.1 -778.407 -60.3175 -334.929 -256.175 -330.624 PRESSAVG: 45803000 -19.0827 14.6598 39.0244 14.6598 18.6934 -38.7278 39.0244 -38.7278 27.9337 GPRESSAVG: 45803000 -18.6599 15.4029 40.7199 14.6174 18.6679 -37.4171 39.3704 -38.203 26.9923 TIMING: 45803000 CPU: 65999.9, 0.00923057/step Wall: 65999.9, 0.00923057/step, 10.7613 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45803000 1938.4448 10440.4170 6914.3644 98.0193 -81438.5192 541.3985 0.0000 0.0000 24327.7911 -37178.0841 309.1607 -61505.8752 -36995.8091 310.7350 -411.0873 -424.0711 349746.5955 9.1815 9.0001 PRESSURE: 45803500 213.747 68.0324 123.89 68.0324 -252.337 -53.2472 123.89 -53.2472 -132.964 GPRESSURE: 45803500 176.538 -109.097 7.70789 10.6102 -189.435 -69.3659 108.501 11.9503 -115.829 PRESSAVG: 45803500 18.3002 -11.4642 -0.922598 -11.4642 -9.58054 3.9631 -0.922598 3.9631 23.3341 GPRESSAVG: 45803500 17.445 -11.8057 -2.85009 -12.1354 -8.9626 2.43736 -1.90858 4.53456 23.0105 TIMING: 45803500 CPU: 66004.5, 0.00918824/step Wall: 66004.5, 0.00918824/step, 10.7107 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45803500 1900.2377 10453.1035 6883.2040 82.2509 -81221.4086 575.2726 0.0000 0.0000 24455.5919 -36871.7480 310.7848 -61327.3399 -36682.2413 309.8655 -57.1846 -42.9087 350079.2661 10.6846 10.4976 PRESSURE: 45804000 176.317 -231.164 -64.9428 -231.164 140.125 -248.144 -64.9428 -248.144 -453.216 GPRESSURE: 45804000 240.933 -214.36 -81.0486 -155.002 -2.20398 -274.653 7.92708 -234.569 -399.296 PRESSAVG: 45804000 4.24004 52.6049 -34.5345 52.6049 -18.9144 48.8635 -34.5345 48.8635 22.8351 GPRESSAVG: 45804000 3.70282 53.2952 -36.0759 50.5046 -19.2506 49.374 -34.9264 46.4663 23.1549 TIMING: 45804000 CPU: 66009.2, 0.00926427/step Wall: 66009.2, 0.00926427/step, 10.798 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45804000 1893.2603 10515.5206 6919.1580 78.2942 -81188.4589 560.1337 0.0000 0.0000 24404.4570 -36817.6350 310.1350 -61222.0920 -36642.6061 311.5833 -45.5912 -53.5223 351108.3648 2.7202 2.5357 LDB: ============= START OF LOAD BALANCING ============== 66012.5 LDB: ============== END OF LOAD BALANCING =============== 66012.5 LDB: =============== DONE WITH MIGRATION ================ 66012.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66012.9 LDB: Largest compute 454 load 0.046849 is 14.3% of average load 0.327725 LDB: Average compute 0.011199 is 3.4% of average load 0.327725 LDB: TIME 66012.9 LOAD: AVG 0.327725 MAX 0.349308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66012.9 LOAD: AVG 0.327725 MAX 0.349308 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66012.9 LOAD: AVG 0.327725 MAX 0.345403 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66012.9 LDB: =============== DONE WITH MIGRATION ================ 66012.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45804500 174.424 -415.491 -176.899 -415.491 25.2546 -51.2888 -176.899 -51.2888 227.568 GPRESSURE: 45804500 192.092 -333.232 -111.882 -302.544 91.2372 99.6533 -160.208 -80.9611 208.311 PRESSAVG: 45804500 39.0122 -23.5961 11.9441 -23.5961 -7.10079 5.85811 11.9441 5.85811 -3.08918 GPRESSAVG: 45804500 38.9301 -22.0763 11.6178 -23.4288 -7.06319 8.2361 12.6141 3.39362 -3.30668 TIMING: 45804500 CPU: 66013.8, 0.00923879/step Wall: 66013.8, 0.00923879/step, 10.767 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45804500 1852.3535 10458.1424 6882.6726 99.1042 -80962.7101 401.1749 0.0000 0.0000 24496.6234 -36772.6391 311.3063 -61269.2625 -36590.9092 311.0219 142.4154 163.8801 351496.2064 9.6074 9.5201 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 -66.8755 148.674 -191.777 148.674 -215.925 129.618 -191.777 129.618 340.773 GPRESSURE: 45805000 -56.9894 201.674 -130.191 291.358 -174.033 117.849 -77.3421 -44.9166 355.897 PRESSAVG: 45805000 12.1476 -23.2581 23.7694 -23.2581 -8.3095 33.1258 23.7694 33.1258 25.1452 GPRESSAVG: 45805000 12.8105 -24.3262 23.626 -25.36 -7.32896 31.0924 23.7635 33.8402 24.0054 TIMING: 45805000 CPU: 66018.4, 0.00922467/step Wall: 66018.4, 0.00922467/step, 10.7493 hours remaining, 3914.324219 MB of memory 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 1926.9157 10363.6784 6863.5408 92.3282 -80729.6041 460.1451 0.0000 0.0000 24465.7536 -36557.2423 310.9140 -61022.9959 -36387.6400 311.7583 19.3243 41.6250 352027.7655 9.6611 9.8290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45805000 PRESSURE: 45805500 -129.865 -358.89 179.598 -358.89 209.095 84.3674 179.598 84.3674 -486.472 GPRESSURE: 45805500 -141.493 -434.773 262.51 -312.552 211.302 9.88339 90.9674 252.029 -489.879 PRESSAVG: 45805500 -37.2476 4.50058 11.1983 4.50058 17.4525 79.8603 11.1983 79.8603 -22.5449 GPRESSAVG: 45805500 -37.0588 1.92637 11.6669 5.5265 17.1528 81.86 10.4595 79.6964 -23.4929 TIMING: 45805500 CPU: 66023, 0.00926692/step Wall: 66023, 0.00926693/step, 10.7973 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45805500 1918.6940 10465.2662 6885.8043 82.0483 -81518.2271 778.0032 0.0000 0.0000 24503.0188 -36885.3923 311.3876 -61388.4111 -36709.2055 310.8049 -135.7474 -140.0235 350581.5587 -14.1134 -14.4663 LDB: ============= START OF LOAD BALANCING ============== 66027.3 LDB: ============== END OF LOAD BALANCING =============== 66027.3 LDB: =============== DONE WITH MIGRATION ================ 66027.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66027.7 LDB: Largest compute 3083 load 0.045736 is 13.9% of average load 0.328895 LDB: Average compute 0.011242 is 3.4% of average load 0.328895 LDB: TIME 66027.7 LOAD: AVG 0.328895 MAX 0.357086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66027.7 LOAD: AVG 0.328895 MAX 0.357086 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66027.7 LOAD: AVG 0.328895 MAX 0.346029 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66027.7 LDB: =============== DONE WITH MIGRATION ================ 66027.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45806000 78.1448 7.42742 -10.546 7.42742 -188.06 -149.704 -10.546 -149.704 -268.174 GPRESSURE: 45806000 10.9629 128.573 111.983 -53.3956 -224.705 -70.0466 4.84573 -169.718 -133.224 PRESSAVG: 45806000 -44.1342 -17.4736 12.0866 -17.4736 38.8703 1.97233 12.0866 1.97233 5.23172 GPRESSAVG: 45806000 -43.3663 -16.1788 9.48863 -18.1857 38.5746 0.442234 13.5614 1.84012 4.28685 TIMING: 45806000 CPU: 66027.7, 0.00930863/step Wall: 66027.7, 0.00930863/step, 10.8446 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45806000 1896.6326 10424.5272 6874.2029 89.6452 -80921.1348 464.7626 0.0000 0.0000 24244.4661 -36926.8982 308.1018 -61171.3643 -36747.2374 310.2289 -126.0299 -115.6556 351296.3506 -0.0107 -0.1683 PRESSURE: 45806500 -161.726 -27.4005 -30.6492 -27.4005 162.595 401.477 -30.6492 401.477 515.187 GPRESSURE: 45806500 -110.256 41.2516 168.293 102.535 283.412 344.801 21.222 487.426 454.777 PRESSAVG: 45806500 -49.352 23.883 -37.7304 23.883 36.0491 -36.3473 -37.7304 -36.3473 -10.2055 GPRESSAVG: 45806500 -49.9654 24.0189 -38.0767 26.9583 35.7098 -37.9526 -38.4335 -37.1388 -10.5156 TIMING: 45806500 CPU: 66032.3, 0.00922246/step Wall: 66032.3, 0.00922246/step, 10.7429 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45806500 1908.3228 10542.0771 6867.8211 73.3020 -81277.3597 550.2386 0.0000 0.0000 24309.9861 -37025.6120 308.9345 -61335.5981 -36857.0754 309.8031 172.0187 209.3109 350522.8208 -7.8361 -8.2571 PRESSURE: 45807000 143.586 -147.892 154.817 -147.892 -1.50207 208.673 154.817 208.673 645.909 GPRESSURE: 45807000 172.015 -34.8378 151.666 -194.802 4.93758 99.3847 43.4295 347.865 702.083 PRESSAVG: 45807000 -11.2833 34.9902 -29.2158 34.9902 -5.89947 17.96 -29.2158 17.96 4.24363 GPRESSAVG: 45807000 -10.2565 34.3183 -28.6452 33.976 -6.12403 18.4767 -28.9119 18.8364 4.08448 TIMING: 45807000 CPU: 66036.9, 0.00921931/step Wall: 66036.9, 0.00921931/step, 10.7379 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45807000 1857.8534 10517.3880 6951.3491 80.4085 -81244.6882 576.3772 0.0000 0.0000 24256.1302 -37005.1817 308.2501 -61261.3119 -36830.7380 310.6211 262.6643 293.0116 351390.7345 -4.3131 -4.0987 LDB: ============= START OF LOAD BALANCING ============== 66042.1 LDB: ============== END OF LOAD BALANCING =============== 66042.1 LDB: =============== DONE WITH MIGRATION ================ 66042.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66042.5 LDB: Largest compute 3084 load 0.042672 is 13.0% of average load 0.328261 LDB: Average compute 0.011214 is 3.4% of average load 0.328261 LDB: TIME 66042.5 LOAD: AVG 0.328261 MAX 0.35322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66042.5 LOAD: AVG 0.328261 MAX 0.35322 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66042.5 LOAD: AVG 0.328261 MAX 0.345753 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66042.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66042.5 PRESSURE: 45807500 224.253 58.2682 -261.748 58.2682 26.7792 176.321 -261.748 176.321 150.035 GPRESSURE: 45807500 130.858 145.159 -122.711 54.6475 83.5006 13.9236 -245.084 209.652 316.722 PRESSAVG: 45807500 -15.1019 69.1606 -109.324 69.1606 6.69093 -11.9293 -109.324 -11.9293 -12.7305 GPRESSAVG: 45807500 -16.2888 70.4577 -108.548 67.7912 6.90156 -11.5836 -110.287 -11.0562 -12.3104 TIMING: 45807500 CPU: 66041.5, 0.00924152/step Wall: 66041.5, 0.00924153/step, 10.7625 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45807500 1839.4954 10383.2851 6911.2287 85.5452 -81136.0552 536.9626 0.0000 0.0000 24463.9997 -36915.5384 310.8917 -61379.5382 -36743.7042 310.1681 133.6890 177.0269 350326.8031 -7.0472 -7.2325 PRESSURE: 45808000 -335.871 116.909 31.5383 116.909 -142.387 -118.232 31.5383 -118.232 80.394 GPRESSURE: 45808000 -358.518 270.537 -145.713 -25.8729 49.5177 -144.199 144.032 -103.347 -41.8462 PRESSAVG: 45808000 -34.0203 52.9482 -24.7302 52.9482 0.0718024 39.8747 -24.7302 39.8747 -5.21062 GPRESSAVG: 45808000 -33.4913 53.8731 -24.5299 53.0825 0.125407 41.2993 -25.0409 40.1113 -5.35895 TIMING: 45808000 CPU: 66046.1, 0.00919307/step Wall: 66046.1, 0.00919307/step, 10.7048 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45808000 1868.8206 10369.4704 6902.0112 87.1021 -81391.1017 703.4581 0.0000 0.0000 24389.0629 -37071.1763 309.9394 -61460.2392 -36886.8571 310.2343 -132.6213 -116.9488 350438.3035 -13.0530 -12.9083 PRESSURE: 45808500 22.0286 62.0956 -277.436 62.0956 -136.922 -263.045 -277.436 -263.045 521.462 GPRESSURE: 45808500 76.8786 -77.4913 -167.844 152.309 -64.0663 -233.516 -89.9915 -277.449 439.107 PRESSAVG: 45808500 -5.2388 48.9903 -18.3427 48.9903 6.30985 -8.36565 -18.3427 -8.36565 6.47596 GPRESSAVG: 45808500 -6.68168 45.0595 -18.2582 49.6485 6.58338 -9.64359 -17.1128 -8.02401 6.32883 TIMING: 45808500 CPU: 66050.7, 0.00920574/step Wall: 66050.7, 0.00920574/step, 10.7183 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45808500 1900.9680 10473.8992 6929.6154 81.0078 -81219.3233 687.4870 0.0000 0.0000 24360.2798 -36786.0659 309.5736 -61146.3457 -36609.0526 311.1491 135.5230 150.6397 350018.3136 2.5157 2.0768 LDB: ============= START OF LOAD BALANCING ============== 66056.9 LDB: ============== END OF LOAD BALANCING =============== 66056.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66056.9 LDB: ============= START OF LOAD BALANCING ============== 66057.3 LDB: Largest compute 3084 load 0.042435 is 13.0% of average load 0.327642 LDB: Average compute 0.011212 is 3.4% of average load 0.327642 LDB: TIME 66057.3 LOAD: AVG 0.327642 MAX 0.362265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66057.3 LOAD: AVG 0.327642 MAX 0.362265 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66057.3 LOAD: AVG 0.327642 MAX 0.345257 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66057.3 LDB: =============== DONE WITH MIGRATION ================ 66057.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45809000 -465.692 217.653 299.568 217.653 122.184 219.252 299.568 219.252 105.482 GPRESSURE: 45809000 -381.665 231.676 394.602 42.8826 15.2029 82.7416 490.598 79.7509 215.728 PRESSAVG: 45809000 -12.8814 17.3252 -41.3229 17.3252 -21.5177 -6.96292 -41.3229 -6.96292 7.21914 GPRESSAVG: 45809000 -11.1591 18.2268 -42.6653 18.0888 -21.8406 -7.94988 -41.0533 -6.88518 6.51419 TIMING: 45809000 CPU: 66055.4, 0.00929901/step Wall: 66055.4, 0.00929901/step, 10.8256 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45809000 1877.8406 10485.8263 6913.3797 83.9097 -81335.4908 730.7702 0.0000 0.0000 24382.1287 -36861.6356 309.8513 -61243.7644 -36688.2161 310.4776 -79.3418 -50.2446 350634.4401 -9.0600 -8.8285 PRESSURE: 45809500 -126.508 72.8674 -3.90145 72.8674 49.62 -148.59 -3.90145 -148.59 -197.929 GPRESSURE: 45809500 -127.616 71.2494 34.087 33.3357 73.412 -105.616 -21.1339 -273.36 -177.161 PRESSAVG: 45809500 -12.0482 38.7328 45.8541 38.7328 21.3662 20.7264 45.8541 20.7264 7.55227 GPRESSAVG: 45809500 -11.6807 41.3774 46.7987 39.5495 18.3968 21.4473 45.2069 21.3483 7.82081 TIMING: 45809500 CPU: 66060, 0.00925599/step Wall: 66060, 0.00925599/step, 10.7742 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45809500 1929.3223 10261.8426 6868.2072 84.4308 -81436.0818 606.7045 0.0000 0.0000 24536.4655 -37149.1088 311.8126 -61685.5743 -36961.6616 310.0820 -91.6058 -77.1215 350201.7084 5.6234 4.8456 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 -155.997 -4.388 308.804 -4.388 -499.353 -226.783 308.804 -226.783 -338.69 GPRESSURE: 45810000 -130.318 76.8052 350.394 30.0131 -569.827 -184.177 193.925 -268.024 -241.666 PRESSAVG: 45810000 -2.25406 12.7827 29.4489 12.7827 20.5802 14.1279 29.4489 14.1279 5.44645 GPRESSAVG: 45810000 -2.63175 12.7261 28.0759 12.1562 20.8422 14.0317 27.7094 13.0968 4.97509 TIMING: 45810000 CPU: 66064.7, 0.0093313/step Wall: 66064.7, 0.0093313/step, 10.8606 hours remaining, 3914.324219 MB of memory 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 1882.4336 10368.6727 6866.0658 103.7106 -81367.1876 556.5277 0.0000 0.0000 24396.0296 -37193.7477 310.0279 -61589.7773 -37010.9451 309.5865 -331.3466 -313.9368 351410.6135 7.9242 7.7285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45810000 PRESSURE: 45810500 221.194 -157.909 68.5671 -157.909 -216.602 -342.635 68.5671 -342.635 75.0835 GPRESSURE: 45810500 316.766 -97.4572 -4.11799 -246.665 -58.9225 -351.401 -33.082 -364.042 -70.4077 PRESSAVG: 45810500 54.3865 -8.27215 61.3591 -8.27215 -38.6361 29.5531 61.3591 29.5531 11.9527 GPRESSAVG: 45810500 55.4477 -5.25593 59.633 -8.8602 -38.3088 32.4743 59.6727 30.138 11.7997 TIMING: 45810500 CPU: 66069.3, 0.00928678/step Wall: 66069.3, 0.00928678/step, 10.8075 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45810500 1954.9579 10455.7254 6901.2715 87.6180 -81445.0833 676.8077 0.0000 0.0000 24344.6308 -37024.0720 309.3747 -61368.7028 -36852.9004 309.5226 26.5586 62.4786 349994.0700 9.2344 9.6462 LDB: ============= START OF LOAD BALANCING ============== 66071.8 LDB: ============== END OF LOAD BALANCING =============== 66071.8 LDB: =============== DONE WITH MIGRATION ================ 66071.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66072.2 LDB: Largest compute 1316 load 0.042183 is 12.8% of average load 0.328758 LDB: Average compute 0.011239 is 3.4% of average load 0.328758 LDB: TIME 66072.2 LOAD: AVG 0.328758 MAX 0.369734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66072.2 LOAD: AVG 0.328758 MAX 0.369734 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66072.2 LOAD: AVG 0.328758 MAX 0.346609 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66072.2 LDB: =============== DONE WITH MIGRATION ================ 66072.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45811000 365.59 -328.27 275.541 -328.27 -365.236 -115.048 275.541 -115.048 292.489 GPRESSURE: 45811000 299.07 -155.072 359.957 -216.971 -127.885 -105.996 77.1595 -78.6888 215.905 PRESSAVG: 45811000 20.2837 45.5839 -22.7806 45.5839 -30.3379 32.2252 -22.7806 32.2252 -9.77423 GPRESSAVG: 45811000 18.078 43.9461 -22.0494 47.4669 -31.7984 32.2781 -23.1945 32.7917 -8.99539 TIMING: 45811000 CPU: 66074, 0.00931712/step Wall: 66074, 0.00931712/step, 10.8415 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45811000 1899.6464 10460.4433 6902.0519 73.6039 -81494.7553 734.0269 0.0000 0.0000 24368.0526 -37056.9303 309.6724 -61424.9829 -36872.7171 309.7239 97.6145 129.0301 352038.6366 -6.6095 -7.5719 PRESSURE: 45811500 -71.7653 137.909 -165.358 137.909 -100.389 139.636 -165.358 139.636 -273.822 GPRESSURE: 45811500 9.20723 186.229 -323.365 31.2873 -40.1634 98.8315 -44.8307 91.602 -405.216 PRESSAVG: 45811500 -7.80211 8.55402 10.0286 8.55402 33.2833 -13.6157 10.0286 -13.6157 12.6249 GPRESSAVG: 45811500 -7.47566 8.66922 10.0996 7.90889 32.2033 -14.4204 10.769 -12.298 12.3123 TIMING: 45811500 CPU: 66078.6, 0.00920936/step Wall: 66078.6, 0.00920936/step, 10.7148 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45811500 1851.6043 10563.4859 6892.5514 89.5672 -81433.3957 604.8252 0.0000 0.0000 24668.1358 -36763.2259 313.4859 -61431.3617 -36574.3037 311.3872 -148.6587 -145.3909 350198.4294 12.7020 12.3467 PRESSURE: 45812000 175.289 406.986 255.113 406.986 -283.202 354.808 255.113 354.808 12.5296 GPRESSURE: 45812000 197.501 106.908 228.576 274.505 -111.449 421.192 228.153 461.425 -27.9614 PRESSAVG: 45812000 57.0101 -6.46765 0.719957 -6.46765 -26.6442 -5.79165 0.719957 -5.79165 -12.1691 GPRESSAVG: 45812000 57.487 -5.85007 0.914848 -5.68864 -26.6039 -5.76878 -0.10597 -6.29387 -13.1204 TIMING: 45812000 CPU: 66083.2, 0.00918817/step Wall: 66083.2, 0.00918817/step, 10.6889 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45812000 1918.9796 10421.3091 6874.6585 88.1649 -81715.7034 928.6874 0.0000 0.0000 24615.5263 -36868.3775 312.8173 -61483.9038 -36694.2285 311.8869 -31.7944 19.3636 351254.5800 6.0656 5.9209 LDB: ============= START OF LOAD BALANCING ============== 66086.6 LDB: ============== END OF LOAD BALANCING =============== 66086.6 LDB: =============== DONE WITH MIGRATION ================ 66086.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66086.9 LDB: Largest compute 458 load 0.043501 is 13.3% of average load 0.327982 LDB: Average compute 0.011222 is 3.4% of average load 0.327982 LDB: TIME 66086.9 LOAD: AVG 0.327982 MAX 0.357469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66086.9 LOAD: AVG 0.327982 MAX 0.357469 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66086.9 LOAD: AVG 0.327982 MAX 0.345751 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66086.9 LDB: =============== DONE WITH MIGRATION ================ 66086.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45812500 18.7898 -236.403 64.5566 -236.403 457.811 64.6492 64.5566 64.6492 302.296 GPRESSURE: 45812500 151.781 -193.631 -49.8291 -106.87 397.502 167.154 111.356 -73.738 271.93 PRESSAVG: 45812500 61.6932 -16.5873 -46.9284 -16.5873 -25.7358 10.8142 -46.9284 10.8142 -14.4675 GPRESSAVG: 45812500 63.9074 -16.8891 -47.6314 -18.1843 -26.7665 11.4578 -47.5819 11.2072 -14.5833 TIMING: 45812500 CPU: 66087.8, 0.00925617/step Wall: 66087.8, 0.00925617/step, 10.7667 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45812500 1937.4780 10411.8416 6895.1006 82.8098 -81552.5813 761.9662 0.0000 0.0000 24266.9178 -37196.4672 308.3871 -61463.3850 -37018.5304 310.4138 259.6325 273.7378 350443.6013 7.1633 7.5192 PRESSURE: 45813000 195.914 254.384 131.179 254.384 537.123 195.298 131.179 195.298 -129.924 GPRESSURE: 45813000 161.627 260.123 58.5044 35.7065 623.562 209.835 106.042 136.918 -68.3717 PRESSAVG: 45813000 27.2776 -24.3942 9.22193 -24.3942 38.5085 -34.4334 9.22193 -34.4334 -0.557594 GPRESSAVG: 45813000 26.9583 -24.58 7.64391 -19.5598 39.696 -35.0207 7.04531 -33.5455 0.274157 TIMING: 45813000 CPU: 66092.4, 0.00915492/step Wall: 66092.4, 0.00915492/step, 10.6477 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45813000 1870.6585 10287.3458 6889.3114 93.4668 -81529.1979 885.5056 0.0000 0.0000 24395.1298 -37107.7800 310.0165 -61502.9098 -36928.2114 309.0689 201.0377 238.9390 350377.1301 21.7428 22.3095 PRESSURE: 45813500 -25.1164 -26.9034 -80.731 -26.9034 199.893 130.974 -80.731 130.974 393.431 GPRESSURE: 45813500 -80.6374 -197.415 -137.879 97.8874 213.306 203.748 -159.311 -64.4081 502.274 PRESSAVG: 45813500 49.3986 -11.7881 -17.4136 -11.7881 10.0077 -5.41278 -17.4136 -5.41278 -10.2383 GPRESSAVG: 45813500 48.7205 -10.5718 -17.4944 -11.6182 9.29666 -6.81004 -17.2688 -7.9477 -9.02776 TIMING: 45813500 CPU: 66097, 0.00915226/step Wall: 66097, 0.00915226/step, 10.6433 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45813500 1877.3537 10552.1528 6901.1853 98.6468 -81488.5889 665.6904 0.0000 0.0000 24361.6250 -37031.9349 309.5907 -61393.5598 -36859.8552 309.8532 189.4025 211.6476 350294.8339 16.3893 16.3298 LDB: ============= START OF LOAD BALANCING ============== 66101.2 LDB: ============== END OF LOAD BALANCING =============== 66101.2 LDB: =============== DONE WITH MIGRATION ================ 66101.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66101.6 LDB: Largest compute 1118 load 0.041444 is 12.6% of average load 0.328267 LDB: Average compute 0.011201 is 3.4% of average load 0.328267 LDB: TIME 66101.6 LOAD: AVG 0.328267 MAX 0.355976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66101.6 LOAD: AVG 0.328267 MAX 0.355976 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66101.6 LOAD: AVG 0.328267 MAX 0.34577 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66101.6 LDB: =============== DONE WITH MIGRATION ================ 66101.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45814000 494.073 119.271 306.75 119.271 204.663 26.6949 306.75 26.6949 -195.919 GPRESSURE: 45814000 356.367 196.495 142.026 56.6141 191.854 149.682 314.18 163.052 -83.579 PRESSAVG: 45814000 5.48515 5.10807 -0.269031 5.10807 16.533 -18.2854 -0.269031 -18.2854 -5.21941 GPRESSAVG: 45814000 5.05179 6.61198 -1.71144 5.09329 15.7125 -16.3021 0.249813 -17.2849 -4.95332 TIMING: 45814000 CPU: 66101.5, 0.00918735/step Wall: 66101.5, 0.00918735/step, 10.6828 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45814000 1857.1377 10556.3654 6877.0797 87.1709 -80994.3273 518.5633 0.0000 0.0000 24103.9088 -36994.1016 306.3156 -61098.0104 -36822.7781 309.7372 167.6055 154.8805 350324.6973 5.5996 5.2703 PRESSURE: 45814500 -122.536 -200.44 63.5482 -200.44 189.012 -39.948 63.5482 -39.948 108.506 GPRESSURE: 45814500 25.0378 1.33605 123.483 -77.3981 80.6603 0.6458 120.636 -79.7882 147.967 PRESSAVG: 45814500 32.534 28.8224 -36.3306 28.8224 -57.1134 -6.25678 -36.3306 -6.25678 9.97851 GPRESSAVG: 45814500 32.4011 28.0531 -40.6787 29.3932 -57.1578 -8.98245 -34.7446 -2.29658 10.2389 TIMING: 45814500 CPU: 66106.1, 0.00917885/step Wall: 66106.1, 0.00917885/step, 10.6717 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45814500 1865.5063 10533.0104 6867.7326 99.3735 -81379.5612 666.6381 0.0000 0.0000 24182.0804 -37165.2200 307.3090 -61347.3004 -36986.2703 309.6695 58.3274 84.5551 351307.7259 -4.8670 -4.8392 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 368.885 -293.547 -260.867 -293.547 98.8692 -371.557 -260.867 -371.557 -19.2036 GPRESSURE: 45815000 257.672 -118.278 -458.435 -330.657 170.468 -372.691 -142.469 -338.686 44.3632 PRESSAVG: 45815000 53.1047 0.437044 22.156 0.437044 -3.47015 -7.99039 22.156 -7.99039 -3.89713 GPRESSAVG: 45815000 51.4489 0.0806569 23.0325 2.37709 -4.14906 -8.82319 21.1727 -6.13232 -3.3332 TIMING: 45815000 CPU: 66110.7, 0.00922546/step Wall: 66110.7, 0.00922546/step, 10.7246 hours remaining, 3914.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45815000 1888.9412 10321.7418 6894.1061 77.4299 -81750.6607 747.8112 0.0000 0.0000 24420.7773 -37399.8532 310.3424 -61820.6304 -37212.8474 309.5455 149.5168 157.5010 349986.4195 15.2458 14.6556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45815000 LDB: ============= START OF LOAD BALANCING ============== 66116 LDB: ============== END OF LOAD BALANCING =============== 66116 LDB: =============== DONE WITH MIGRATION ================ 66116 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66116.3 LDB: Largest compute 3084 load 0.044042 is 13.5% of average load 0.326793 LDB: Average compute 0.011205 is 3.4% of average load 0.326793 LDB: TIME 66116.3 LOAD: AVG 0.326793 MAX 0.351918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66116.3 LOAD: AVG 0.326793 MAX 0.351918 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66116.3 LOAD: AVG 0.326793 MAX 0.344453 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66116.3 LDB: =============== DONE WITH MIGRATION ================ 66116.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45815500 154.335 -111.771 -159.706 -111.771 173.086 151.233 -159.706 151.233 783.015 GPRESSURE: 45815500 214.87 -50.4097 -197.923 122.294 80.5872 178.439 -205.562 -2.77791 902.481 PRESSAVG: 45815500 3.49121 -36.4162 -27.5619 -36.4162 -9.40945 -80.9124 -27.5619 -80.9124 20.4204 GPRESSAVG: 45815500 3.4725 -37.8981 -26.5771 -36.302 -9.63629 -81.1503 -29.3433 -82.8882 20.8897 TIMING: 45815500 CPU: 66115.4, 0.00921752/step Wall: 66115.4, 0.00921752/step, 10.7141 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45815500 1886.8690 10406.2188 6925.2535 101.4999 -81625.7505 788.8346 0.0000 0.0000 24326.9786 -37190.0961 309.1504 -61517.0747 -37014.1827 308.1181 370.1453 399.3127 350082.0832 4.8341 4.9086 PRESSURE: 45816000 115.549 215 254.732 215 -196.169 -313.513 254.732 -313.513 270.743 GPRESSURE: 45816000 -10.4424 165.65 213.48 223.455 -80.9049 -324.853 221.374 -208.844 202.46 PRESSAVG: 45816000 35.3861 -39.9831 35.9811 -39.9831 4.22719 -80.4808 35.9811 -80.4808 -35.461 GPRESSAVG: 45816000 35.8384 -38.9175 33.8589 -39.4432 6.29221 -81.6898 38.3654 -78.4556 -36.4026 TIMING: 45816000 CPU: 66119.9, 0.00918459/step Wall: 66119.9, 0.00918459/step, 10.6745 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45816000 1874.3789 10455.3440 6901.7171 96.7763 -81407.8009 594.2203 0.0000 0.0000 24472.4140 -37012.9504 310.9986 -61485.3644 -36841.3468 310.2066 63.3744 37.0376 350732.4890 1.3841 1.9094 PRESSURE: 45816500 652.257 -165.13 67.4715 -165.13 285.836 228.299 67.4715 228.299 705.909 GPRESSURE: 45816500 551.486 63.6441 294.752 -60.3266 369.815 318.094 -144.417 123.058 748.782 PRESSAVG: 45816500 -16.561 -26.5935 33.7828 -26.5935 0.297694 43.64 33.7828 43.64 -0.315781 GPRESSAVG: 45816500 -16.9288 -27.0885 35.8959 -27.822 -2.15609 46.0861 32.1301 42.7861 1.30801 TIMING: 45816500 CPU: 66124.6, 0.00928604/step Wall: 66124.6, 0.00928604/step, 10.7912 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45816500 1824.8906 10583.7738 6875.7752 95.5009 -81611.1545 785.2205 0.0000 0.0000 24313.0281 -37132.9654 308.9731 -61445.9934 -36957.8263 309.8596 548.0008 556.6945 350985.1616 -5.5264 -5.9256 LDB: ============= START OF LOAD BALANCING ============== 66130.7 LDB: ============== END OF LOAD BALANCING =============== 66130.7 LDB: =============== DONE WITH MIGRATION ================ 66130.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66131.1 LDB: Largest compute 666 load 0.043069 is 13.1% of average load 0.329009 LDB: Average compute 0.011251 is 3.4% of average load 0.329009 LDB: TIME 66131.1 LOAD: AVG 0.329009 MAX 0.352065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66131.1 LOAD: AVG 0.329009 MAX 0.352065 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66131.1 LOAD: AVG 0.329009 MAX 0.346615 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66131.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66131.1 PRESSURE: 45817000 270.682 -35.6234 175.462 -35.6234 -370.274 -64.754 175.462 -64.754 -47.0559 GPRESSURE: 45817000 315.639 17.349 9.29213 -14.5071 -243.781 -86.5361 284.144 -1.89731 -124.83 PRESSAVG: 45817000 -19.9087 -7.31106 18.6707 -7.31106 67.9411 -0.352472 18.6707 -0.352472 22.1614 GPRESSAVG: 45817000 -21.2435 -7.38619 18.3398 -8.85199 70.0278 -0.186176 18.3291 1.46286 22.3496 TIMING: 45817000 CPU: 66129.2, 0.00921637/step Wall: 66129.2, 0.00921637/step, 10.7089 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45817000 1901.4926 10494.3514 6910.8913 85.9702 -81503.4894 549.2313 0.0000 0.0000 24237.1094 -37324.4432 308.0083 -61561.5526 -37148.5658 309.6311 -48.8827 -17.6572 350605.5360 23.3979 23.7113 PRESSURE: 45817500 -359.341 -77.7549 -169.973 -77.7549 -182.255 -69.1095 -169.973 -69.1095 -169.094 GPRESSURE: 45817500 -287.891 99.3777 -167.013 -23.1758 -257.546 126.885 71.9618 -98.4955 -206.103 PRESSAVG: 45817500 25.4471 -24.2159 -18.5913 -24.2159 -13.5411 -46.4564 -18.5913 -46.4564 15.9 GPRESSAVG: 45817500 24.4872 -22.1762 -19.2353 -25.211 -14.0663 -45.5679 -18.9457 -44.5179 16.7516 TIMING: 45817500 CPU: 66133.8, 0.00920334/step Wall: 66133.8, 0.00920334/step, 10.6925 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45817500 1924.0904 10360.9986 6905.8285 87.0656 -81053.0472 343.3836 0.0000 0.0000 24119.6059 -37312.0745 306.5151 -61431.6804 -37140.3468 309.2192 -236.8967 -250.5133 351133.0402 9.2687 9.0575 PRESSURE: 45818000 393.757 -32.8493 52.651 -32.8493 419.273 -2.5078 52.651 -2.5078 85.896 GPRESSURE: 45818000 440.041 -101.675 -122.131 130.789 547.093 57.1385 238.409 -74.0951 -50.1302 PRESSAVG: 45818000 -34.5041 -16.8663 14.2568 -16.8663 80.4 4.51885 14.2568 4.51885 5.25127 GPRESSAVG: 45818000 -35.5138 -19.4105 15.2494 -15.0123 80.1411 3.13059 15.9289 3.67625 4.76454 TIMING: 45818000 CPU: 66138.4, 0.00918728/step Wall: 66138.4, 0.00918728/step, 10.6726 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45818000 1874.2100 10465.8481 6902.3595 94.4078 -81123.6356 342.1583 0.0000 0.0000 24244.3085 -37200.3434 308.0998 -61444.6519 -37018.8660 309.2993 299.6418 312.3344 350163.1473 17.0490 16.4640 PRESSURE: 45818500 -761.611 -81.6864 54.8321 -81.6864 70.2939 -210.246 54.8321 -210.246 -363.416 GPRESSURE: 45818500 -601.315 -228.804 63.5035 -105.168 -105.688 -267.454 -54.4011 -154.347 -251.798 PRESSAVG: 45818500 38.9003 -10.5405 10.4111 -10.5405 32.834 -22.6681 10.4111 -22.6681 -16.3966 GPRESSAVG: 45818500 39.498 -10.6149 10.3438 -11.9798 30.4168 -22.7664 9.86899 -22.0223 -14.9264 TIMING: 45818500 CPU: 66143, 0.00915519/step Wall: 66143, 0.00915519/step, 10.634 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45818500 1905.6070 10582.2954 6911.2122 84.6495 -81285.2438 327.8736 0.0000 0.0000 24498.0465 -36975.5596 311.3244 -61473.6061 -36802.3519 310.1635 -351.5778 -319.6004 350348.9015 18.4459 18.3295 LDB: ============= START OF LOAD BALANCING ============== 66145.4 LDB: ============== END OF LOAD BALANCING =============== 66145.4 LDB: =============== DONE WITH MIGRATION ================ 66145.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66145.8 LDB: Largest compute 216 load 0.041144 is 12.5% of average load 0.330164 LDB: Average compute 0.011270 is 3.4% of average load 0.330164 LDB: TIME 66145.8 LOAD: AVG 0.330164 MAX 0.352211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66145.8 LOAD: AVG 0.330164 MAX 0.352211 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66145.8 LOAD: AVG 0.330164 MAX 0.34804 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66145.8 LDB: =============== DONE WITH MIGRATION ================ 66145.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45819000 -539.655 -89.2391 111.39 -89.2391 -307.406 315.922 111.39 315.922 -73.1837 GPRESSURE: 45819000 -517.534 -104.961 141.717 49.3181 -231.868 349.654 241.166 297.723 -92.3985 PRESSAVG: 45819000 -31.549 -10.8309 0.177538 -10.8309 11.423 -15.5278 0.177538 -15.5278 -17.4318 GPRESSAVG: 45819000 -31.4592 -8.23891 -1.12911 -11.7224 11.0638 -14.0938 1.79355 -16.6665 -18.7193 TIMING: 45819000 CPU: 66147.6, 0.00921161/step Wall: 66147.6, 0.00921161/step, 10.6983 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45819000 1855.5112 10350.0636 6919.2814 85.1163 -80917.0816 337.9740 0.0000 0.0000 24475.8272 -36893.3079 311.0420 -61369.1351 -36711.9884 311.1096 -306.7484 -280.6002 351295.1489 -12.5193 -13.0382 PRESSURE: 45819500 141.154 -254.5 -320.487 -254.5 -37.8987 -184.093 -320.487 -184.093 673.937 GPRESSURE: 45819500 209.508 -171.059 -355.949 -236.678 84.183 -70.7029 -307.209 -59.0972 543.408 PRESSAVG: 45819500 13.1575 -27.9807 -17.5339 -27.9807 -67.7053 27.6763 -17.5339 27.6763 -0.723353 GPRESSAVG: 45819500 14.1741 -29.4197 -16.6744 -26.6745 -66.9396 28.1714 -18.2814 26.8348 0.153577 TIMING: 45819500 CPU: 66152.2, 0.00919749/step Wall: 66152.2, 0.00919749/step, 10.6806 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45819500 1888.7840 10594.0574 6902.0668 88.1223 -81134.2843 586.6283 0.0000 0.0000 24443.7420 -36630.8835 310.6343 -61074.6255 -36447.3459 311.4004 259.0640 279.0331 350200.6244 -18.4237 -17.5373 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 -203.203 -349.465 143.692 -349.465 330.754 472.125 143.692 472.125 40.9709 GPRESSURE: 45820000 -111.975 -158.628 227.718 -380.395 288.323 440.169 -13.9257 469.985 85.798 PRESSAVG: 45820000 -7.32079 -45.4374 -41.8591 -45.4374 -62.3277 -25.5807 -41.8591 -25.5807 -8.37502 GPRESSAVG: 45820000 -7.57383 -44.8498 -42.479 -44.9383 -61.7527 -26.6737 -43.1252 -25.5796 -7.62819 TIMING: 45820000 CPU: 66156.8, 0.00922364/step Wall: 66156.8, 0.00922364/step, 10.7097 hours remaining, 3914.324219 MB of memory 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 1975.5770 10456.4335 6882.8192 97.2035 -81597.8709 839.7671 0.0000 0.0000 24441.1290 -36904.9415 310.6010 -61346.0706 -36730.2416 311.4237 56.1740 87.3820 350610.3524 -26.0078 -25.6516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45820000 LDB: ============= START OF LOAD BALANCING ============== 66160.2 LDB: ============== END OF LOAD BALANCING =============== 66160.2 LDB: =============== DONE WITH MIGRATION ================ 66160.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66160.5 LDB: Largest compute 1040 load 0.042568 is 13.0% of average load 0.326232 LDB: Average compute 0.011201 is 3.4% of average load 0.326232 LDB: TIME 66160.5 LOAD: AVG 0.326232 MAX 0.348101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66160.5 LOAD: AVG 0.326232 MAX 0.348101 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66160.5 LOAD: AVG 0.326232 MAX 0.343818 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66160.5 LDB: =============== DONE WITH MIGRATION ================ 66160.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45820500 69.6892 -151.403 -372.911 -151.403 106.048 283.286 -372.911 283.286 135.725 GPRESSURE: 45820500 11.4497 -60.1416 -272.673 -227.773 260.71 228.263 -496.797 361.794 125.031 PRESSAVG: 45820500 54.8014 29.0971 -62.5275 29.0971 -12.0062 34.5174 -62.5275 34.5174 -10.6047 GPRESSAVG: 45820500 54.5638 29.0788 -63.9089 26.8294 -10.7583 35.5662 -64.0624 35.4461 -9.96399 TIMING: 45820500 CPU: 66161.4, 0.00923657/step Wall: 66161.4, 0.00923657/step, 10.7234 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45820500 1934.3797 10450.5848 6927.0272 89.7587 -81370.8258 568.5290 0.0000 0.0000 24439.1979 -36961.3485 310.5765 -61400.5464 -36783.0677 309.9694 103.8207 132.3970 349628.4546 10.7302 11.2805 PRESSURE: 45821000 -238.897 120.595 -106.385 120.595 97.6129 386.537 -106.385 386.537 129.852 GPRESSURE: 45821000 -238.005 170.616 -20.1531 205.048 98.0329 307.028 -104.573 331.464 161.814 PRESSAVG: 45821000 14.2934 -17.0542 -61.3736 -17.0542 9.78269 39.8579 -61.3736 39.8579 -25.6248 GPRESSAVG: 45821000 13.3271 -15.5382 -64.0425 -18.7823 9.94234 41.7004 -60.5171 38.1011 -26.6108 TIMING: 45821000 CPU: 66166, 0.00918484/step Wall: 66166, 0.00918484/step, 10.6621 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45821000 1918.9421 10404.5656 6863.3645 82.5473 -81427.0085 700.8194 0.0000 0.0000 24398.4828 -37058.2868 310.0591 -61456.7696 -36870.0941 310.3566 -3.8107 7.2808 349929.7599 -0.5162 -1.1138 PRESSURE: 45821500 -495.019 -94.2208 101.918 -94.2208 -267.38 -417.024 101.918 -417.024 384.396 GPRESSURE: 45821500 -406.014 -50.7755 -73.3551 82.5281 -245.898 -284.086 -1.31868 -546.879 331.375 PRESSAVG: 45821500 21.4709 42.5865 -61.5991 42.5865 -16.2676 11.717 -61.5991 11.717 14.8572 GPRESSAVG: 45821500 21.1706 40.1422 -63.0463 44.777 -16.7413 13.4905 -60.9592 11.6059 15.565 TIMING: 45821500 CPU: 66170.6, 0.00913987/step Wall: 66170.6, 0.00913987/step, 10.6086 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45821500 1977.2169 10550.8921 6957.4646 86.0142 -81571.9537 604.7085 0.0000 0.0000 24376.6700 -37018.9874 309.7819 -61395.6574 -36842.1158 310.4073 -126.0009 -106.8456 351563.6297 6.6868 6.6648 LDB: ============= START OF LOAD BALANCING ============== 66174.9 LDB: ============== END OF LOAD BALANCING =============== 66174.9 LDB: =============== DONE WITH MIGRATION ================ 66174.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66175.2 LDB: Largest compute 898 load 0.045068 is 13.7% of average load 0.328482 LDB: Average compute 0.011217 is 3.4% of average load 0.328482 LDB: TIME 66175.2 LOAD: AVG 0.328482 MAX 0.352853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66175.2 LOAD: AVG 0.328482 MAX 0.352853 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66175.2 LOAD: AVG 0.328482 MAX 0.346218 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66175.2 LDB: =============== DONE WITH MIGRATION ================ 66175.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45822000 220.303 -172.946 347.905 -172.946 558.825 -179.669 347.905 -179.669 872.881 GPRESSURE: 45822000 285.329 -179.593 310.987 -58.5136 663.727 -138.328 274.89 -136.961 732.149 PRESSAVG: 45822000 68.1686 -18.1292 -68.1131 -18.1292 -44.4761 22.0449 -68.1131 22.0449 -8.73778 GPRESSAVG: 45822000 68.3089 -18.4979 -67.9178 -19.7934 -44.1561 20.5151 -67.3186 23.9257 -9.29145 TIMING: 45822000 CPU: 66175.2, 0.00916236/step Wall: 66175.2, 0.00916236/step, 10.6334 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45822000 1905.2597 10563.1480 6884.2647 89.2846 -81321.9106 605.5911 0.0000 0.0000 24342.7872 -36931.5753 309.3513 -61274.3626 -36763.5826 310.1021 550.6699 560.4016 351472.9706 4.9849 4.9538 PRESSURE: 45822500 147.487 -170.35 -185.658 -170.35 -125.86 46.9389 -185.658 46.9389 -101.854 GPRESSURE: 45822500 42.384 -151.84 -28.5859 -127.594 -127.168 7.84506 -126.446 206.02 -38.8105 PRESSAVG: 45822500 -42.2437 -72.3216 -10.1594 -72.3216 19.9242 56.5481 -10.1594 56.5481 -14.098 GPRESSAVG: 45822500 -43.9402 -73.011 -10.036 -72.7392 21.2153 56.5798 -8.5446 56.2191 -14.8293 TIMING: 45822500 CPU: 66179.7, 0.00914696/step Wall: 66179.7, 0.00914696/step, 10.6143 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45822500 1929.9519 10356.0141 6850.0923 101.3759 -81609.7780 776.4866 0.0000 0.0000 24334.7509 -37261.1063 309.2492 -61595.8572 -37079.6714 309.9356 -26.7421 -41.1981 351055.5498 -12.1392 -12.5181 PRESSURE: 45823000 586.939 -56.0996 244.488 -56.0996 337.032 232.565 244.488 232.565 -212.121 GPRESSURE: 45823000 444.643 78.6181 116.928 50.2519 569.757 95.6795 242.29 227.678 -177.071 PRESSAVG: 45823000 -42.4786 35.414 20.3634 35.414 0.670916 29.4232 20.3634 29.4232 10.1699 GPRESSAVG: 45823000 -43.4284 36.8104 19.6511 36.647 0.807825 29.8205 20.1674 29.5386 11.3848 TIMING: 45823000 CPU: 66184.3, 0.00916121/step Wall: 66184.3, 0.00916122/step, 10.6296 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45823000 1873.1194 10483.4076 6875.9174 88.3471 -81410.6527 756.0274 0.0000 0.0000 24422.0488 -36911.7850 310.3586 -61333.8338 -36738.7035 309.1657 237.2833 279.1093 351793.8555 -10.5459 -10.4119 LDB: ============= START OF LOAD BALANCING ============== 66189.5 LDB: ============== END OF LOAD BALANCING =============== 66189.5 LDB: =============== DONE WITH MIGRATION ================ 66189.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66189.9 LDB: Largest compute 3084 load 0.046577 is 14.2% of average load 0.327229 LDB: Average compute 0.011184 is 3.4% of average load 0.327229 LDB: TIME 66189.9 LOAD: AVG 0.327229 MAX 0.352534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66189.9 LOAD: AVG 0.327229 MAX 0.352534 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66189.9 LOAD: AVG 0.327229 MAX 0.344971 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66189.9 LDB: =============== DONE WITH MIGRATION ================ 66189.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45823500 285.606 193.432 97.9398 193.432 137.632 233.022 97.9398 233.022 397.059 GPRESSURE: 45823500 236.642 132.079 2.16473 41.8086 192.332 306.192 86.0594 212.26 378.564 PRESSAVG: 45823500 -43.4192 36.4946 -26.2453 36.4946 -21.0565 20.6379 -26.2453 20.6379 10.422 GPRESSAVG: 45823500 -43.2137 35.7128 -26.4437 35.2678 -19.3652 20.1252 -27.4922 20.9839 6.95565 TIMING: 45823500 CPU: 66188.9, 0.00920376/step Wall: 66188.9, 0.00920376/step, 10.6776 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45823500 1900.7302 10349.2571 6887.9157 94.4447 -81389.1380 700.0881 0.0000 0.0000 24537.1510 -36919.5511 311.8213 -61456.7021 -36735.2487 310.8290 273.4326 269.1794 351387.6327 -18.0179 -18.5411 PRESSURE: 45824000 -195.255 71.6885 -124.977 71.6885 398.262 281.937 -124.977 281.937 -458.415 GPRESSURE: 45824000 -275.193 72.851 -36.6462 -3.13815 320.975 303.885 -78.6602 193.153 -209.502 PRESSAVG: 45824000 28.9584 26.2705 -102.147 26.2705 -11.9483 75.3379 -102.147 75.3379 17.9497 GPRESSAVG: 45824000 26.3253 26.8837 -100.224 24.0669 -10.8176 75.7576 -100.082 76.3591 20.6059 TIMING: 45824000 CPU: 66193.5, 0.00917221/step Wall: 66193.5, 0.00917221/step, 10.6398 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45824000 1982.6919 10567.6980 6866.7446 86.5969 -81524.1494 527.3015 0.0000 0.0000 24529.0705 -36964.0461 311.7186 -61493.1166 -36797.0678 310.9166 -85.1358 -54.5732 350395.8228 11.6533 12.0378 PRESSURE: 45824500 -746.572 242.767 261.538 242.767 -219.134 256.363 261.538 256.363 3.00254 GPRESSURE: 45824500 -665.647 150.97 97.3968 205.375 -109.665 196.536 345.435 276.577 -71.9189 PRESSAVG: 45824500 -65.2951 4.59124 -28.1151 4.59124 38.7757 40.1627 -28.1151 40.1627 9.60727 GPRESSAVG: 45824500 -62.9815 6.53401 -29.8235 5.59303 38.6 41.2418 -29.2815 41.2555 8.77433 TIMING: 45824500 CPU: 66198.1, 0.00918603/step Wall: 66198.1, 0.00918603/step, 10.6545 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45824500 1937.5856 10558.4722 6845.0659 87.8789 -81509.0932 544.7688 0.0000 0.0000 24133.8279 -37401.4938 306.6958 -61535.3218 -37217.3473 310.3238 -320.9011 -282.4104 350983.6231 -5.6374 -5.2024 LDB: ============= START OF LOAD BALANCING ============== 66204.2 LDB: ============== END OF LOAD BALANCING =============== 66204.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66204.2 LDB: ============= START OF LOAD BALANCING ============== 66204.6 LDB: Largest compute 3083 load 0.045310 is 13.8% of average load 0.328699 LDB: Average compute 0.011241 is 3.4% of average load 0.328699 LDB: TIME 66204.6 LOAD: AVG 0.328699 MAX 0.352451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66204.6 LOAD: AVG 0.328699 MAX 0.352451 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66204.6 LOAD: AVG 0.328699 MAX 0.346552 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66204.6 LDB: =============== DONE WITH MIGRATION ================ 66204.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45825000 WRITING COORDINATES TO RESTART FILE AT STEP 45825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45825000 -210.726 -85.5471 -166.203 -85.5471 -403.611 -161.713 -166.203 -161.713 -346.735 GPRESSURE: 45825000 -189.12 -113.408 -277.538 -29.1301 -346.289 -171.533 -21.8505 34.5604 -338.639 PRESSAVG: 45825000 11.5788 3.28015 -18.9997 3.28015 55.0685 79.6676 -18.9997 79.6676 12.8815 GPRESSAVG: 45825000 11.0546 5.86432 -17.0517 3.02779 54.7085 81.0751 -19.6906 81.1009 13.8771 TIMING: 45825000 CPU: 66202.7, 0.00920954/step Wall: 66202.7, 0.00920954/step, 10.6805 hours remaining, 3914.324219 MB of memory 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 1914.6559 10340.1778 6882.4881 93.6757 -81321.6945 487.1151 0.0000 0.0000 23875.7508 -37727.8311 303.4161 -61603.5819 -37551.4127 307.6278 -320.3570 -291.3493 350638.8533 26.5096 26.5467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45825000 PRESSURE: 45825500 -234.68 318.922 -302.402 318.922 388.98 164.957 -302.402 164.957 262.978 GPRESSURE: 45825500 -190.721 273.366 -153.824 293.516 408.597 82.3768 -203.782 183.563 248.044 PRESSAVG: 45825500 -0.825143 -9.45504 -7.81535 -9.45504 19.7491 99.465 -7.81535 99.465 -21.8283 GPRESSAVG: 45825500 -0.515802 -10.725 -7.09132 -8.70204 22.3572 98.7226 -7.94479 99.4313 -23.5838 TIMING: 45825500 CPU: 66207.3, 0.0092175/step Wall: 66207.3, 0.0092175/step, 10.6885 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45825500 1914.9904 10374.8672 6864.5489 97.7059 -81618.8260 618.5974 0.0000 0.0000 24406.5264 -37341.5899 310.1613 -61748.1163 -37163.2908 307.3523 139.0927 155.3065 349230.6972 -0.9681 -0.5808 PRESSURE: 45826000 152.937 20.3958 -141.571 20.3958 -205.278 201.902 -141.571 201.902 -309.57 GPRESSURE: 45826000 158.095 55.0808 -189.522 -135.13 -165.346 178.949 -95.8394 259.619 -255.644 PRESSAVG: 45826000 -29.9498 71.4213 23.498 71.4213 -44.6688 -5.44473 23.498 -5.44473 12.4034 GPRESSAVG: 45826000 -27.5568 72.2792 23.5291 71.8444 -44.387 -5.93163 24.7252 -7.34101 13.6053 TIMING: 45826000 CPU: 66211.9, 0.00919802/step Wall: 66211.9, 0.00919802/step, 10.6646 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45826000 1889.9405 10474.2156 6923.1469 96.1364 -81368.6938 434.2151 0.0000 0.0000 24418.8163 -37132.2230 310.3175 -61551.0394 -36955.3529 309.5791 -120.6371 -87.6316 349952.8860 -20.7384 -19.4462 PRESSURE: 45826500 -426.296 151.795 -29.1214 151.795 -255.853 4.93517 -29.1214 4.93517 -141.837 GPRESSURE: 45826500 -258.174 58.5485 -7.01707 101.217 -292.273 46.6235 -294.013 130.262 -223.184 PRESSAVG: 45826500 -101.248 -29.2527 20.6544 -29.2527 99.7208 27.3859 20.6544 27.3859 10.6632 GPRESSAVG: 45826500 -101.807 -30.1304 19.6838 -27.6182 99.981 29.6462 20.3 27.0539 9.3155 TIMING: 45826500 CPU: 66216.5, 0.00926295/step Wall: 66216.5, 0.00926295/step, 10.7386 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45826500 1883.0923 10480.0026 6919.9645 88.9376 -81545.3022 628.5907 0.0000 0.0000 24371.7946 -37172.9199 309.7199 -61544.7144 -36988.6775 309.7076 -274.6620 -257.8769 350831.6980 3.0453 2.4966 LDB: ============= START OF LOAD BALANCING ============== 66219 LDB: ============== END OF LOAD BALANCING =============== 66219 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66219 LDB: ============= START OF LOAD BALANCING ============== 66219.4 LDB: Largest compute 732 load 0.043485 is 13.2% of average load 0.328345 LDB: Average compute 0.011216 is 3.4% of average load 0.328345 LDB: TIME 66219.4 LOAD: AVG 0.328345 MAX 0.353412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66219.4 LOAD: AVG 0.328345 MAX 0.353412 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66219.4 LOAD: AVG 0.328345 MAX 0.34618 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66219.4 LDB: =============== DONE WITH MIGRATION ================ 66219.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45827000 29.1996 -129.641 -154.097 -129.641 191.518 489.473 -154.097 489.473 -297.859 GPRESSURE: 45827000 145.113 -284.735 -10.1045 -210.325 131.222 493.132 5.92135 518.913 -275.37 PRESSAVG: 45827000 -100.392 -46.1805 -6.85641 -46.1805 54.2946 66.6097 -6.85641 66.6097 34.4053 GPRESSAVG: 45827000 -99.5928 -44.464 -5.46371 -45.2324 56.102 67.9303 -7.19646 66.1783 32.2652 TIMING: 45827000 CPU: 66221.1, 0.00921408/step Wall: 66221.1, 0.00921408/step, 10.6807 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45827000 1992.9872 10457.5415 6861.0524 94.9191 -81423.8642 610.3385 0.0000 0.0000 24256.2858 -37150.7398 308.2520 -61407.0256 -36974.4041 309.6037 -25.7137 0.3216 350004.2553 -3.8973 -3.7419 PRESSURE: 45827500 211.914 283.165 -268.307 283.165 -296.814 162.237 -268.307 162.237 -241 GPRESSURE: 45827500 228.501 231.844 -198.76 237.927 -297.204 144.833 -377.06 109.758 -177.716 PRESSAVG: 45827500 -61.0604 -1.05285 -64.1965 -1.05285 27.1934 50.9473 -64.1965 50.9473 -1.52173 GPRESSAVG: 45827500 -62.1876 0.821216 -63.5537 -1.7691 27.0374 49.911 -62.8167 47.6989 -1.36802 TIMING: 45827500 CPU: 66225.7, 0.00921086/step Wall: 66225.7, 0.00921086/step, 10.6756 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45827500 1933.6396 10433.2457 6874.4543 77.7627 -81395.9721 558.4502 0.0000 0.0000 24424.0463 -37094.3734 310.3840 -61518.4196 -36908.0114 309.8485 -108.6332 -82.1397 350726.8586 -11.7962 -12.1727 PRESSURE: 45828000 -135.377 -397.793 324.264 -397.793 -375.072 -119.084 324.264 -119.084 -79.8507 GPRESSURE: 45828000 -148.889 -265.366 297.411 -337.977 -309.807 -307.363 422.703 -87.7752 -82.3202 PRESSAVG: 45828000 -25.4166 55.7178 -9.73295 55.7178 31.856 57.9362 -9.73295 57.9362 15.608 GPRESSAVG: 45828000 -25.0524 55.8847 -10.8719 57.7596 31.0219 57.2398 -9.00206 59.2627 15.3212 TIMING: 45828000 CPU: 66230.3, 0.00919722/step Wall: 66230.3, 0.00919722/step, 10.6586 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45828000 1918.6614 10530.2110 6904.1250 96.2396 -81471.4715 562.0264 0.0000 0.0000 24458.5201 -37001.6880 310.8221 -61460.2082 -36824.5950 310.5041 -196.7668 -180.3387 350871.7855 7.3491 7.0969 LDB: ============= START OF LOAD BALANCING ============== 66233.7 LDB: ============== END OF LOAD BALANCING =============== 66233.7 LDB: =============== DONE WITH MIGRATION ================ 66233.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66234.1 LDB: Largest compute 3084 load 0.041286 is 12.6% of average load 0.328218 LDB: Average compute 0.011202 is 3.4% of average load 0.328218 LDB: TIME 66234.1 LOAD: AVG 0.328218 MAX 0.352381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66234.1 LOAD: AVG 0.328218 MAX 0.352381 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66234.1 LOAD: AVG 0.328218 MAX 0.345932 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66234.1 LDB: =============== DONE WITH MIGRATION ================ 66234.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45828500 -85.2858 162.524 -90.0315 162.524 617.722 40.9393 -90.0315 40.9393 -508.973 GPRESSURE: 45828500 -79.1576 102.679 -72.8296 200.486 658.663 218.157 -93.0617 -155.901 -426.223 PRESSAVG: 45828500 10.7584 68.5732 21.3949 68.5732 -24.3094 17.9088 21.3949 17.9088 12.273 GPRESSAVG: 45828500 8.95984 68.9601 22.2718 68.4303 -23.8216 17.6371 21.7467 16.9772 12.5153 TIMING: 45828500 CPU: 66235, 0.00925574/step Wall: 66235, 0.00925575/step, 10.7251 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45828500 1921.3049 10369.6592 6871.6029 92.1572 -81749.7688 743.7761 0.0000 0.0000 24277.5427 -37473.7257 308.5222 -61751.2685 -37288.1415 309.5314 7.8212 51.0940 350489.3174 -0.4260 -0.7822 PRESSURE: 45829000 59.1139 -4.06021 42.1385 -4.06021 69.6842 -139.274 42.1385 -139.274 91.2805 GPRESSURE: 45829000 206.06 219.753 -93.6693 32.5397 -29.5717 -2.03339 29.0105 -219.461 106.962 PRESSAVG: 45829000 -80.3159 21.7632 -47.3341 21.7632 34.3384 65.2048 -47.3341 65.2048 -23.4857 GPRESSAVG: 45829000 -79.6939 20.9913 -47.6295 20.7374 32.3149 65.6097 -47.2703 67.0617 -22.7249 TIMING: 45829000 CPU: 66239.6, 0.00919971/step Wall: 66239.6, 0.00919971/step, 10.6589 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45829000 1852.2838 10464.5913 6857.4994 95.0336 -81410.0318 638.1258 0.0000 0.0000 24459.6206 -37042.8773 310.8360 -61502.4979 -36866.9981 308.8804 73.3595 94.4835 350728.9242 -23.1544 -23.3680 PRESSURE: 45829500 -420.968 -79.9258 196.394 -79.9258 -78.0739 13.6219 196.394 13.6219 36.8793 GPRESSURE: 45829500 -425.868 -89.8547 156.214 -11.5281 19.7758 23.375 28.9159 39.8638 -1.67061 PRESSAVG: 45829500 -40.0803 7.02676 -28.2895 7.02676 39.8011 -9.48067 -28.2895 -9.48067 14.8763 GPRESSAVG: 45829500 -39.5744 6.26835 -27.0589 7.25446 39.0958 -10.4279 -29.7382 -8.91747 14.9071 TIMING: 45829500 CPU: 66244.2, 0.00931667/step Wall: 66244.2, 0.00931667/step, 10.7931 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45829500 1911.0249 10530.7777 6903.7566 98.7518 -81593.9201 623.0946 0.0000 0.0000 24425.5151 -37100.9995 310.4026 -61526.5146 -36918.8775 310.6485 -154.0543 -135.9208 349881.1462 4.8657 4.8095 LDB: ============= START OF LOAD BALANCING ============== 66248.5 LDB: ============== END OF LOAD BALANCING =============== 66248.5 LDB: =============== DONE WITH MIGRATION ================ 66248.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66248.9 LDB: Largest compute 454 load 0.045131 is 13.7% of average load 0.328590 LDB: Average compute 0.011245 is 3.4% of average load 0.328590 LDB: TIME 66248.9 LOAD: AVG 0.32859 MAX 0.357606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66248.9 LOAD: AVG 0.32859 MAX 0.357606 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66248.9 LOAD: AVG 0.32859 MAX 0.346338 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66248.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66248.9 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 371.032 269.911 -195.745 269.911 -92.094 -268.784 -195.745 -268.784 -87.3613 GPRESSURE: 45830000 289.159 183.469 -221.251 191.958 -22.4219 -177.985 -179.956 -278.72 -5.54336 PRESSAVG: 45830000 -53.1626 -8.28482 11.6831 -8.28482 0.384434 -42.6085 11.6831 -42.6085 -38.7379 GPRESSAVG: 45830000 -52.6303 -8.51048 9.33943 -9.64951 0.648653 -42.2225 13.3534 -41.1457 -38.8097 TIMING: 45830000 CPU: 66248.9, 0.00928226/step Wall: 66248.9, 0.00928226/step, 10.752 hours remaining, 3914.324219 MB of memory 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 1916.4030 10445.0735 6866.2024 95.6498 -81276.5196 429.1078 0.0000 0.0000 24357.7626 -37166.3205 309.5416 -61524.0831 -36987.9751 309.8716 63.8590 87.0644 350312.6067 -30.5054 -30.2638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45830000 PRESSURE: 45830500 247.202 239.474 15.5223 239.474 38.7988 177.085 15.5223 177.085 -2.06032 GPRESSURE: 45830500 256.66 11.6036 42.3547 381.546 48.9127 190.15 -3.85383 374.387 43.7356 PRESSAVG: 45830500 -48.8582 24.8832 -39.3799 24.8832 43.1214 41.5076 -39.3799 41.5076 6.39033 GPRESSAVG: 45830500 -48.508 25.1046 -39.7033 26.5449 44.9292 43.2082 -39.1224 41.6182 8.34638 TIMING: 45830500 CPU: 66253.5, 0.00931469/step Wall: 66253.5, 0.00931469/step, 10.7882 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45830500 1919.2415 10393.2585 6852.6813 87.7699 -81484.4641 508.1049 0.0000 0.0000 24344.4252 -37378.9828 309.3721 -61723.4080 -37208.5212 309.6043 94.6467 116.4360 349194.1554 0.2178 1.5892 PRESSURE: 45831000 -88.6069 -298.909 -73.6661 -298.909 20.9872 285.906 -73.6661 285.906 132.774 GPRESSURE: 45831000 -93.7306 -265.098 -21.2622 -454.274 23.0399 267.631 -244.76 142.3 322.752 PRESSAVG: 45831000 -37.0357 -1.23976 19.007 -1.23976 79.8402 30.1467 19.007 30.1467 -3.87911 GPRESSAVG: 45831000 -36.0235 -0.885912 18.3515 -1.17205 79.1578 29.1115 17.5282 29.6475 -4.05532 TIMING: 45831000 CPU: 66258.1, 0.00921596/step Wall: 66258.1, 0.00921596/step, 10.6726 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45831000 1941.5865 10300.0573 6874.5668 90.7682 -81503.6652 607.5687 0.0000 0.0000 24257.6863 -37431.4315 308.2698 -61689.1178 -37259.5351 308.4786 21.7182 84.0203 351506.2149 12.9751 13.0263 LDB: ============= START OF LOAD BALANCING ============== 66263.4 LDB: ============== END OF LOAD BALANCING =============== 66263.4 LDB: =============== DONE WITH MIGRATION ================ 66263.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66263.7 LDB: Largest compute 454 load 0.043372 is 13.2% of average load 0.329382 LDB: Average compute 0.011269 is 3.4% of average load 0.329382 LDB: TIME 66263.7 LOAD: AVG 0.329382 MAX 0.3588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66263.7 LOAD: AVG 0.329382 MAX 0.3588 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66263.7 LOAD: AVG 0.329382 MAX 0.347122 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66263.7 LDB: =============== DONE WITH MIGRATION ================ 66263.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45831500 -11.7673 25.0727 -200.099 25.0727 52.7933 96.985 -200.099 96.985 -200.867 GPRESSURE: 45831500 -173.051 69.8974 -204.445 -152.359 158.762 131.932 -174.382 135.574 -103.148 PRESSAVG: 45831500 -11.1963 -66.7382 2.29524 -66.7382 48.8195 -52.2976 2.29524 -52.2976 1.31977 GPRESSAVG: 45831500 -11.2888 -65.2378 2.45674 -67.2829 49.4158 -52.5302 3.62047 -51.7692 1.22535 TIMING: 45831500 CPU: 66262.8, 0.00924073/step Wall: 66262.8, 0.00924073/step, 10.7 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45831500 1891.5760 10468.7412 6800.8436 103.6415 -81232.9752 447.6496 0.0000 0.0000 24450.8819 -37069.6413 310.7250 -61520.5232 -36883.0337 309.3090 -53.2803 -39.1458 349593.0360 12.9810 13.1175 PRESSURE: 45832000 165.802 -366.465 -202.678 -366.465 295.93 -115.054 -202.678 -115.054 -383.672 GPRESSURE: 45832000 362.612 -415.709 -231.21 -364.977 212.205 -264.961 -236.607 -111.613 -370.142 PRESSAVG: 45832000 1.57784 -47.6839 -23.7707 -47.6839 -8.91913 -23.3583 -23.7707 -23.3583 7.24125 GPRESSAVG: 45832000 0.449555 -49.0808 -26.1803 -46.4453 -10.4881 -23.2406 -23.0067 -26.0897 6.94209 TIMING: 45832000 CPU: 66267.4, 0.00919817/step Wall: 66267.4, 0.00919817/step, 10.6494 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45832000 1891.8030 10385.5313 6871.1997 103.6593 -81551.1549 712.4945 0.0000 0.0000 24347.1661 -37239.3010 309.4070 -61586.4671 -37051.3535 310.1382 26.0201 68.2250 348694.7905 -0.0333 -1.0322 PRESSURE: 45832500 -226.047 -69.2945 -70.6961 -69.2945 61.0411 -141.239 -70.6961 -141.239 520.891 GPRESSURE: 45832500 -207.907 -174.6 -174.043 -150.814 -11.1434 -142.881 70.7916 -104.13 588.089 PRESSAVG: 45832500 64.9351 -44.1796 -6.72381 -44.1796 -32.69 -36.6608 -6.72381 -36.6608 7.08121 GPRESSAVG: 45832500 64.784 -43.9248 -7.12603 -43.2313 -34.3928 -36.6814 -6.51787 -36.0291 7.89437 TIMING: 45832500 CPU: 66272, 0.00924537/step Wall: 66272, 0.00924537/step, 10.7028 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45832500 1855.1932 10403.3577 6872.7042 74.8605 -81241.3218 459.1833 0.0000 0.0000 24349.2241 -37226.7988 309.4331 -61576.0229 -37049.1103 309.4972 118.6284 123.0128 349687.6326 13.1088 12.7619 LDB: ============= START OF LOAD BALANCING ============== 66278.1 LDB: ============== END OF LOAD BALANCING =============== 66278.1 LDB: =============== DONE WITH MIGRATION ================ 66278.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66278.5 LDB: Largest compute 3084 load 0.043085 is 13.1% of average load 0.328370 LDB: Average compute 0.011210 is 3.4% of average load 0.328370 LDB: TIME 66278.5 LOAD: AVG 0.32837 MAX 0.358052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66278.5 LOAD: AVG 0.32837 MAX 0.358052 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66278.5 LOAD: AVG 0.32837 MAX 0.345891 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66278.5 LDB: =============== DONE WITH MIGRATION ================ 66278.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45833000 -59.1163 -252.704 -243.282 -252.704 220.454 73.7174 -243.282 73.7174 481.986 GPRESSURE: 45833000 -72.4022 -106.667 -241.18 -114.006 252.973 42.0269 -63.1314 53.5265 521.08 PRESSAVG: 45833000 -19.3572 -20.2318 0.0481773 -20.2318 -29.0605 0.0917983 0.0481773 0.0917981 12.6502 GPRESSAVG: 45833000 -19.7269 -20.4523 0.352207 -21.5741 -26.4866 -0.551184 0.921385 2.65864 11.3162 TIMING: 45833000 CPU: 66276.6, 0.00929692/step Wall: 66276.6, 0.00929692/step, 10.7612 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45833000 1847.0283 10375.9032 6854.8014 95.0008 -81626.8708 649.3568 0.0000 0.0000 24472.9667 -37331.8137 311.0056 -61804.7804 -37160.5614 309.8547 214.4413 233.8835 350513.0819 -11.9225 -11.6324 PRESSURE: 45833500 526.245 264.266 1.33924 264.266 801.312 -330.719 1.33924 -330.719 -317.199 GPRESSURE: 45833500 677.825 273.577 133.575 244.296 536.203 -349.468 80.423 -370.086 -151.648 PRESSAVG: 45833500 -24.164 -20.4683 -21.9427 -20.4683 54.8644 -38.658 -21.9427 -38.658 15.3607 GPRESSAVG: 45833500 -23.2493 -20.7445 -21.3932 -22.7334 55.4329 -37.3995 -21.3388 -38.0931 16.1489 TIMING: 45833500 CPU: 66281.2, 0.00921299/step Wall: 66281.2, 0.00921299/step, 10.6628 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45833500 1902.1588 10463.2774 6957.4460 94.6807 -81448.5897 713.2314 0.0000 0.0000 24323.0674 -36994.7280 309.1007 -61317.7955 -36814.3837 309.7219 336.7860 354.1267 349201.5210 15.3537 16.1108 PRESSURE: 45834000 -145.474 -92.9993 -293.813 -92.9993 80.92 -104.964 -293.813 -104.964 435.24 GPRESSURE: 45834000 58.5229 -138.275 -212.783 -198.125 160.951 -223.251 -648.364 -38.9383 255.58 PRESSAVG: 45834000 -12.0413 -1.16284 3.08126 -1.16284 -32.4726 -29.6247 3.08126 -29.6247 -34.0623 GPRESSAVG: 45834000 -15.4205 -1.63321 4.15297 -0.589056 -30.8458 -29.9151 -0.851666 -28.3765 -34.4956 TIMING: 45834000 CPU: 66285.8, 0.00915913/step Wall: 66285.8, 0.00915913/step, 10.5992 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45834000 1904.4312 10394.6522 6839.6481 103.5287 -81731.1554 738.8507 0.0000 0.0000 24471.3012 -37278.7433 310.9845 -61750.0445 -37093.2880 310.7244 123.5620 158.3511 349034.4176 -26.1920 -26.9207 PRESSURE: 45834500 -197.899 159.677 344.489 159.677 -154.092 557.874 344.489 557.874 -234.944 GPRESSURE: 45834500 -141.355 -27.1026 294.142 173.1 -36.8646 501.622 229.62 545.334 -320.767 PRESSAVG: 45834500 -16.7801 -23.5587 -1.47279 -23.5587 -3.73868 -51.7939 -1.47279 -51.7939 0.615443 GPRESSAVG: 45834500 -16.7742 -21.1331 -0.451681 -22.4519 -3.72903 -51.5879 -1.03476 -50.1722 -0.290374 TIMING: 45834500 CPU: 66290.4, 0.0092093/step Wall: 66290.4, 0.0092093/step, 10.6559 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45834500 1923.7855 10414.3089 6846.1164 91.5157 -81588.9211 603.1704 0.0000 0.0000 24380.1957 -37329.8285 309.8267 -61710.0242 -37152.0867 309.6444 -195.6449 -166.3289 350598.3153 -6.6344 -6.9312 LDB: ============= START OF LOAD BALANCING ============== 66292.9 LDB: ============== END OF LOAD BALANCING =============== 66292.9 LDB: =============== DONE WITH MIGRATION ================ 66292.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66293.3 LDB: Largest compute 3084 load 0.044019 is 13.4% of average load 0.329266 LDB: Average compute 0.011242 is 3.4% of average load 0.329266 LDB: TIME 66293.3 LOAD: AVG 0.329266 MAX 0.354813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66293.3 LOAD: AVG 0.329266 MAX 0.354813 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66293.3 LOAD: AVG 0.329266 MAX 0.346338 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66293.3 LDB: =============== DONE WITH MIGRATION ================ 66293.3 Info: useSync: 1 useProxySync: 0 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 -157.107 60.1558 91.2919 60.1558 -445.488 -112.295 91.2919 -112.295 122.383 GPRESSURE: 45835000 -151.834 83.1723 41.3221 48.1071 -390.128 29.84 174.546 -114.92 182.039 PRESSAVG: 45835000 -20.7153 -52.3933 24.2038 -52.3933 67.1819 7.20349 24.2038 7.20349 4.87336 GPRESSAVG: 45835000 -19.9429 -51.154 23.5335 -53.136 68.4651 6.2702 23.8338 8.30212 6.31191 TIMING: 45835000 CPU: 66295.1, 0.00932246/step Wall: 66295.1, 0.00932246/step, 10.7856 hours remaining, 3914.324219 MB of memory 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 1858.3967 10385.6226 6836.1101 89.4597 -81421.2492 464.7258 0.0000 0.0000 24407.9912 -37378.9431 310.1799 -61786.9343 -37194.2184 309.0865 -160.0705 -119.9745 349849.5430 17.1133 18.2781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45835000 PRESSURE: 45835500 -605.941 -230.985 -49.0923 -230.985 -395.683 -176.936 -49.0923 -176.936 -734.844 GPRESSURE: 45835500 -640.006 -96.822 100.154 -193.38 -394.504 -215.648 193.516 -85.0125 -645.063 PRESSAVG: 45835500 -18.8794 0.78092 -59.6957 0.78092 38.9948 -28.7561 -59.6957 -28.7561 -0.226333 GPRESSAVG: 45835500 -18.9616 -0.769503 -60.8102 1.54649 38.3875 -29.7515 -60.1073 -28.1443 -0.456892 TIMING: 45835500 CPU: 66299.7, 0.00923842/step Wall: 66299.7, 0.00923842/step, 10.6871 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45835500 1947.6263 10370.5435 6883.2341 91.0628 -81742.2216 696.1957 0.0000 0.0000 24389.9219 -37363.6374 309.9503 -61753.5593 -37190.3202 309.5047 -578.8227 -559.8576 350205.7882 6.6297 6.3230 PRESSURE: 45836000 -126.693 87.7665 -74.9769 87.7665 183.292 -140.425 -74.9769 -140.425 50.598 GPRESSURE: 45836000 -57.3038 153.312 24.6165 98.0048 99.3633 -63.7434 25.8965 -172.436 80.8513 PRESSAVG: 45836000 -15.9613 1.91706 10.1498 1.91706 92.4251 -50.6011 10.1498 -50.6011 -0.584514 GPRESSAVG: 45836000 -13.9697 -0.156257 9.62151 1.17597 89.9446 -48.1112 8.64135 -52.4965 -0.870854 TIMING: 45836000 CPU: 66304.3, 0.00927401/step Wall: 66304.3, 0.00927401/step, 10.7269 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45836000 1900.7002 10286.8598 6906.1686 81.8715 -81569.2043 582.8708 0.0000 0.0000 24324.6051 -37486.1283 309.1202 -61810.7334 -37307.5120 309.5987 35.7324 40.9703 348719.9755 25.2931 25.0347 LDB: ============= START OF LOAD BALANCING ============== 66307.7 LDB: ============== END OF LOAD BALANCING =============== 66307.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66307.7 LDB: ============= START OF LOAD BALANCING ============== 66308.1 LDB: Largest compute 3380 load 0.040805 is 12.4% of average load 0.328688 LDB: Average compute 0.011251 is 3.4% of average load 0.328688 LDB: TIME 66308.1 LOAD: AVG 0.328688 MAX 0.35868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66308.1 LOAD: AVG 0.328688 MAX 0.35868 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66308.1 LOAD: AVG 0.328688 MAX 0.346409 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66308.1 LDB: =============== DONE WITH MIGRATION ================ 66308.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45836500 -409.158 -333.321 -28.0859 -333.321 -112.498 -45.6572 -28.0859 -45.6572 319.905 GPRESSURE: 45836500 -347.708 -463.884 -69.1094 -397.522 -122.581 -82.9561 -165.315 -104.288 369.565 PRESSAVG: 45836500 -34.4472 -51.676 15.6953 -51.676 45.1934 12.4278 15.6953 12.4278 14.9417 GPRESSAVG: 45836500 -36.1399 -53.492 14.6487 -51.5369 46.003 11.1029 13.2172 9.63463 14.6626 TIMING: 45836500 CPU: 66309, 0.00924349/step Wall: 66309, 0.00924349/step, 10.6903 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45836500 1865.6395 10412.6615 6857.6238 86.4919 -81330.1592 459.0669 0.0000 0.0000 24330.4463 -37318.2293 309.1945 -61648.6756 -37146.2412 308.8314 -67.2503 -33.5747 348760.7628 8.5627 8.1752 PRESSURE: 45837000 -418.085 21.0245 442.343 21.0245 -301.55 -281.076 442.343 -281.076 8.61405 GPRESSURE: 45837000 -276.999 -76.5869 379.119 -112.201 -298.603 -329.786 306.175 -237.643 -103.44 PRESSAVG: 45837000 -40.8455 -75.8167 -60.6927 -75.8167 17.2184 -19.9797 -60.6927 -19.9797 -39.5675 GPRESSAVG: 45837000 -41.5256 -77.2447 -58.9721 -74.9401 16.9414 -20.7355 -61.595 -20.6208 -39.564 TIMING: 45837000 CPU: 66313.6, 0.00926737/step Wall: 66313.6, 0.00926737/step, 10.7167 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45837000 1915.3913 10637.4658 6886.0422 87.1050 -81625.6087 576.4526 0.0000 0.0000 24387.0488 -37136.1031 309.9138 -61523.1519 -36954.9423 309.8622 -237.0069 -226.3472 349346.1228 -21.0649 -21.3827 PRESSURE: 45837500 11.4605 -114.58 -306.284 -114.58 1004.23 -0.212961 -306.284 -0.212961 606.466 GPRESSURE: 45837500 68.4509 -153.516 -204.84 -120.344 954.927 -39.9072 -146.394 -153.751 677.05 PRESSAVG: 45837500 17.1299 -25.0365 -32.1641 -25.0365 20.2509 5.0703 -32.1641 5.0703 5.568 GPRESSAVG: 45837500 18.6842 -26.285 -32.2138 -24.2457 19.1998 4.78198 -30.508 4.32949 5.77694 TIMING: 45837500 CPU: 66318.2, 0.00926006/step Wall: 66318.2, 0.00926006/step, 10.7069 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45837500 1903.1000 10517.4458 6929.5983 93.6629 -81533.7916 769.5563 0.0000 0.0000 24299.3072 -37021.1211 308.7988 -61320.4283 -36834.3134 310.9143 540.7202 566.8094 349805.8259 14.3163 14.5536 LDB: ============= START OF LOAD BALANCING ============== 66322.5 LDB: ============== END OF LOAD BALANCING =============== 66322.5 LDB: =============== DONE WITH MIGRATION ================ 66322.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66322.9 LDB: Largest compute 3083 load 0.042906 is 13.1% of average load 0.328092 LDB: Average compute 0.011222 is 3.4% of average load 0.328092 LDB: TIME 66322.9 LOAD: AVG 0.328092 MAX 0.349868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66322.9 LOAD: AVG 0.328092 MAX 0.349868 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66322.9 LOAD: AVG 0.328092 MAX 0.345925 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66322.9 LDB: =============== DONE WITH MIGRATION ================ 66322.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45838000 203.613 -166.062 75.9124 -166.062 217.762 139.623 75.9124 139.623 121.374 GPRESSURE: 45838000 198.369 -135.502 151.316 -11.7256 199.563 58.0378 78.0986 104.031 210.928 PRESSAVG: 45838000 -29.6685 -55.8375 -68.9308 -55.8375 22.8247 21.2368 -68.9308 21.2368 -2.7853 GPRESSAVG: 45838000 -28.4745 -57.4304 -68.6412 -53.7798 22.3086 22.91 -70.5026 21.2002 -1.8289 TIMING: 45838000 CPU: 66322.9, 0.00929214/step Wall: 66322.9, 0.00929214/step, 10.7427 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45838000 1874.7666 10529.1840 6886.7054 88.9775 -81794.7769 711.2411 0.0000 0.0000 24527.2199 -37176.6824 311.6951 -61703.9023 -37007.1803 310.9577 180.9161 202.9531 348804.7471 -3.2097 -2.6649 PRESSURE: 45838500 58.2809 92.7231 0.00155943 92.7231 210.284 -135.554 0.00155949 -135.554 352.896 GPRESSURE: 45838500 34.0415 -55.7586 -49.6932 73.601 253.85 -289.658 -78.2506 75.2452 412.987 PRESSAVG: 45838500 13.5567 25.466 18.6614 25.466 3.71549 -19.6515 18.6614 -19.6515 22.7428 GPRESSAVG: 45838500 12.5021 27.8173 17.6121 21.0044 4.18293 -19.4471 18.2603 -16.5116 22.4943 TIMING: 45838500 CPU: 66327.5, 0.00932775/step Wall: 66327.5, 0.00932775/step, 10.7826 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45838500 1858.2741 10436.2364 6851.8918 82.3129 -81555.9942 700.7889 0.0000 0.0000 24581.6473 -37044.8428 312.3868 -61626.4901 -36861.9815 310.1111 207.1536 233.6263 348920.3598 13.3383 13.0598 PRESSURE: 45839000 -399.474 -296.433 303.49 -296.433 75.7685 14.4175 303.49 14.4175 261.22 GPRESSURE: 45839000 -305.449 -101.204 323.846 -140.382 106.461 40.2612 111.681 169.359 258.673 PRESSAVG: 45839000 -30.2115 -4.01664 -49.4491 -4.01664 30.9548 -31.3073 -49.4491 -31.3073 3.06687 GPRESSAVG: 45839000 -30.2223 -3.98486 -49.0717 -3.70166 30.3983 -31.8923 -50.4933 -29.4969 4.40488 TIMING: 45839000 CPU: 66332.2, 0.00927459/step Wall: 66332.2, 0.00927459/step, 10.7199 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45839000 1915.0567 10425.2411 6904.0148 78.0988 -81329.0530 623.6511 0.0000 0.0000 24560.1487 -36822.8418 312.1136 -61382.9905 -36645.7963 311.0188 -20.8283 19.8950 349730.5104 1.2701 1.5270 LDB: ============= START OF LOAD BALANCING ============== 66337.4 LDB: ============== END OF LOAD BALANCING =============== 66337.4 LDB: =============== DONE WITH MIGRATION ================ 66337.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66337.8 LDB: Largest compute 282 load 0.043834 is 13.4% of average load 0.327830 LDB: Average compute 0.011235 is 3.4% of average load 0.327830 LDB: TIME 66337.8 LOAD: AVG 0.32783 MAX 0.351708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66337.8 LOAD: AVG 0.32783 MAX 0.351708 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66337.8 LOAD: AVG 0.32783 MAX 0.345305 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66337.8 LDB: =============== DONE WITH MIGRATION ================ 66337.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45839500 608.402 -203.433 250.712 -203.433 56.4273 17.0608 250.712 17.0608 142.57 GPRESSURE: 45839500 620.866 -1.2215 197.083 -191.97 212.935 -192.716 334.069 -109.319 55.6688 PRESSAVG: 45839500 -37.3783 34.1784 -16.0366 34.1784 28.0954 36.3204 -16.0366 36.3204 -25.7657 GPRESSAVG: 45839500 -36.2334 35.9804 -17.4795 36.2027 27.6662 37.6304 -13.705 33.6975 -26.4345 TIMING: 45839500 CPU: 66336.8, 0.00928172/step Wall: 66336.8, 0.00928172/step, 10.7268 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45839500 1933.4729 10506.6780 6909.7120 98.9221 -81557.6352 720.7234 0.0000 0.0000 24361.2258 -37026.9011 309.5856 -61388.1268 -36848.9117 311.9839 269.1329 296.4900 350005.9830 -11.6829 -11.6673 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 299.929 161.223 182.393 161.223 -436.128 228.723 182.393 228.723 481.192 GPRESSURE: 45840000 524.909 253.991 97.2859 229.167 -609.121 85.4883 6.10995 344.046 489.563 PRESSAVG: 45840000 -38.7261 -20.7345 11.2138 -20.7345 -11.8434 -18.434 11.2138 -18.434 12.6758 GPRESSAVG: 45840000 -37.9323 -20.2345 11.4353 -19.592 -14.6252 -18.4678 7.54194 -16.6677 14.0427 TIMING: 45840000 CPU: 66341.4, 0.00923892/step Wall: 66341.4, 0.00923892/step, 10.6761 hours remaining, 3914.324219 MB of memory 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 1857.6200 10478.7448 6948.5730 94.9066 -81061.1957 369.7310 0.0000 0.0000 24422.7875 -36888.8328 310.3680 -61311.6204 -36706.6888 310.7665 114.9975 135.1173 348851.9757 -12.6312 -12.8383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45840000 PRESSURE: 45840500 -296.217 -128.265 -44.8292 -128.265 19.4217 134.713 -44.8292 134.713 -55.0174 GPRESSURE: 45840500 -315.566 -96.3712 -284.058 -148.877 147.649 69.1418 -3.00543 110.653 -88.22 PRESSAVG: 45840500 -57.3024 31.928 3.12329 31.928 119.847 -54.3979 3.12329 -54.3979 30.7181 GPRESSAVG: 45840500 -59.2512 32.6168 1.74716 33.2713 120.206 -52.8005 4.03726 -55.7889 30.4236 TIMING: 45840500 CPU: 66346.1, 0.00933679/step Wall: 66346.1, 0.00933679/step, 10.7879 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45840500 1917.0494 10495.5246 6848.7485 77.5702 -81494.6151 665.6436 0.0000 0.0000 24536.9579 -36953.1208 311.8189 -61490.0787 -36786.3893 310.8355 -110.6043 -85.3788 349948.8767 31.0876 30.4594 LDB: ============= START OF LOAD BALANCING ============== 66352.3 LDB: ============== END OF LOAD BALANCING =============== 66352.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66352.3 LDB: ============= START OF LOAD BALANCING ============== 66352.6 LDB: Largest compute 3083 load 0.041697 is 12.7% of average load 0.328886 LDB: Average compute 0.011229 is 3.4% of average load 0.328886 LDB: TIME 66352.6 LOAD: AVG 0.328886 MAX 0.357297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66352.6 LOAD: AVG 0.328886 MAX 0.357297 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66352.6 LOAD: AVG 0.328886 MAX 0.346597 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66352.6 LDB: =============== DONE WITH MIGRATION ================ 66352.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45841000 -445.273 646.234 -407.646 646.234 298.11 230.128 -407.646 230.128 267.192 GPRESSURE: 45841000 -305.139 699.152 -352.455 530.465 242.091 236.676 -401.912 320.343 247.135 PRESSAVG: 45841000 -66.5493 66.4906 -15.3143 66.4906 35.8413 -76.0579 -15.3143 -76.0579 11.8412 GPRESSAVG: 45841000 -65.2551 69.6043 -14.9525 65.7246 35.9294 -75.694 -16.6559 -76.1961 12.4757 TIMING: 45841000 CPU: 66350.7, 0.00928009/step Wall: 66350.7, 0.00928009/step, 10.7211 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45841000 1963.1217 10455.8047 6890.4684 82.5223 -81519.5083 780.2588 0.0000 0.0000 24428.6751 -36918.6573 310.4428 -61347.3324 -36746.8225 311.2881 40.0096 61.3622 349905.7358 -6.2889 -5.6167 PRESSURE: 45841500 265.323 324.888 132.341 324.888 366.699 -265.269 132.341 -265.269 -51.419 GPRESSURE: 45841500 257.383 203.924 196.205 303.432 243.624 -175.973 -90.0617 -421.551 114.383 PRESSAVG: 45841500 -39.3385 -14.353 -18.8614 -14.353 42.3683 -59.9569 -18.8614 -59.9569 -0.0924801 GPRESSAVG: 45841500 -38.1107 -16.1113 -17.4978 -15.5837 40.4174 -58.3096 -19.9813 -60.0273 -0.753578 TIMING: 45841500 CPU: 66355.3, 0.00918069/step Wall: 66355.3, 0.00918069/step, 10.605 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45841500 1889.3072 10535.4492 6899.8025 89.7627 -81191.1127 547.1193 0.0000 0.0000 24462.3355 -36767.3363 310.8705 -61229.6718 -36584.9179 311.7442 193.5346 205.1296 349419.8763 0.9791 0.5177 PRESSURE: 45842000 -434.096 43.309 22.9025 43.309 -274.226 -12.837 22.9025 -12.837 183.786 GPRESSURE: 45842000 -378.756 -68.7279 -121.175 111.144 -296.156 11.4305 77.3146 8.09045 150.987 PRESSAVG: 45842000 -48.8893 -21.7401 25.1362 -21.7401 -17.803 1.49192 25.1362 1.49192 -12.5073 GPRESSAVG: 45842000 -48.497 -23.846 24.2653 -21.761 -18.5709 1.83311 27.635 2.24602 -10.8923 TIMING: 45842000 CPU: 66359.9, 0.00916455/step Wall: 66359.9, 0.00916455/step, 10.5851 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45842000 1930.8802 10588.2020 6906.4732 93.0448 -80979.8497 354.3714 0.0000 0.0000 24454.9906 -36651.8875 310.7772 -61106.8781 -36479.1873 312.0013 -174.8454 -174.6415 349943.8072 -26.3999 -25.9867 PRESSURE: 45842500 -486.873 93.3657 373.149 93.3657 -238.218 350.552 373.149 350.552 -132.974 GPRESSURE: 45842500 -384.265 180.883 388.721 245.22 -248.058 247.822 338.125 403.73 -196.076 PRESSAVG: 45842500 -56.8058 -51.859 2.50057 -51.859 50.9456 7.97926 2.50057 7.97926 23.4736 GPRESSAVG: 45842500 -54.3695 -52.2533 2.01084 -50.106 51.0054 6.9263 -0.7248 5.1779 23.3694 TIMING: 45842500 CPU: 66364.5, 0.00912933/step Wall: 66364.5, 0.00912933/step, 10.5431 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45842500 1853.8141 10521.3862 6884.5327 99.9076 -81119.8802 416.1877 0.0000 0.0000 24533.9885 -36810.0634 311.7811 -61344.0519 -36634.5728 311.9237 -286.0216 -276.1333 350118.7624 5.8711 6.6684 LDB: ============= START OF LOAD BALANCING ============== 66366.9 LDB: ============== END OF LOAD BALANCING =============== 66366.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66366.9 LDB: ============= START OF LOAD BALANCING ============== 66367.3 LDB: Largest compute 3083 load 0.045744 is 14.0% of average load 0.327454 LDB: Average compute 0.011200 is 3.4% of average load 0.327454 LDB: TIME 66367.3 LOAD: AVG 0.327454 MAX 0.351983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66367.3 LOAD: AVG 0.327454 MAX 0.351983 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66367.3 LOAD: AVG 0.327454 MAX 0.344676 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66367.3 LDB: =============== DONE WITH MIGRATION ================ 66367.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45843000 -299.453 12.4068 -279.165 12.4068 -52.0481 296.038 -279.165 296.038 -443.719 GPRESSURE: 45843000 -193.279 32.9121 -248.271 -212.742 -182.101 213.139 -268.633 393.25 -334.05 PRESSAVG: 45843000 -42.3188 -41.3461 23.6067 -41.3461 96.1924 13.5457 23.6067 13.5457 10.8801 GPRESSAVG: 45843000 -43.6184 -39.6522 21.825 -42.1376 95.5957 13.1809 24.3453 15.3629 13.414 TIMING: 45843000 CPU: 66369.1, 0.00920758/step Wall: 66369.1, 0.00920758/step, 10.6322 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45843000 1945.2574 10433.7961 6878.3069 88.9456 -81289.7773 569.2095 0.0000 0.0000 24566.2165 -36808.0452 312.1907 -61374.2618 -36628.9065 311.6341 -265.0734 -236.4771 351391.8536 21.5846 21.7971 PRESSURE: 45843500 -328.304 -438.472 392.34 -438.472 -412.616 300.647 392.34 300.647 -531.506 GPRESSURE: 45843500 -182.492 -401.839 360.555 -311.585 -333.196 247.099 358.428 191.903 -648.84 PRESSAVG: 45843500 0.76371 -37.0632 59.748 -37.0632 -39.0089 0.696778 59.748 0.696778 3.84852 GPRESSAVG: 45843500 0.940626 -37.9697 60.8626 -35.0922 -37.3191 0.614704 59.2301 1.49598 3.42186 TIMING: 45843500 CPU: 66373.7, 0.00920041/step Wall: 66373.7, 0.00920041/step, 10.6226 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45843500 1859.6830 10385.4944 6890.6424 91.5213 -81154.0990 471.1513 0.0000 0.0000 24435.5413 -37020.0653 310.5300 -61455.6066 -36851.1530 310.3619 -424.1416 -388.1761 351095.9589 -11.4656 -10.9855 PRESSURE: 45844000 -336.302 10.5981 -116.116 10.5981 -316.438 -224.423 -116.116 -224.423 41.7422 GPRESSURE: 45844000 -275.651 -133.021 -73.5857 33.2808 -320.067 -56.2803 -179.188 -291.638 35.0583 PRESSAVG: 45844000 38.804 -8.85341 10.5351 -8.85341 -12.5519 -19.9965 10.5351 -19.9965 -9.51609 GPRESSAVG: 45844000 36.4057 -10.0279 9.57925 -10.1218 -12.3328 -19.7565 10.8586 -19.0152 -9.37728 TIMING: 45844000 CPU: 66378.3, 0.00921043/step Wall: 66378.3, 0.00921043/step, 10.6329 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45844000 1884.7025 10370.2120 6882.7914 90.3489 -81351.7006 607.5848 0.0000 0.0000 24447.3889 -37068.6722 310.6806 -61516.0611 -36888.3702 310.1203 -203.6661 -186.8863 350101.5431 5.5786 4.8986 LDB: ============= START OF LOAD BALANCING ============== 66381.7 LDB: ============== END OF LOAD BALANCING =============== 66381.7 LDB: =============== DONE WITH MIGRATION ================ 66381.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66382 LDB: Largest compute 454 load 0.041620 is 12.7% of average load 0.328915 LDB: Average compute 0.011224 is 3.4% of average load 0.328915 LDB: TIME 66382 LOAD: AVG 0.328915 MAX 0.358935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66382 LOAD: AVG 0.328915 MAX 0.358935 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66382 LOAD: AVG 0.328915 MAX 0.346769 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66382 LDB: =============== DONE WITH MIGRATION ================ 66382 Info: useSync: 1 useProxySync: 0 PRESSURE: 45844500 35.4064 -70.2694 -300.279 -70.2694 -384.15 -297.488 -300.279 -297.488 -538.961 GPRESSURE: 45844500 14.2425 -13.2717 -271.272 -233.939 -317.913 -252.842 -148.123 8.00485 -490.707 PRESSAVG: 45844500 -54.1545 -50.4397 12.2162 -50.4397 17.5149 -42.9454 12.2162 -42.9454 39.1105 GPRESSAVG: 45844500 -56.0513 -49.8341 12.3935 -51.3332 16.6254 -44.259 14.9748 -42.4732 40.538 TIMING: 45844500 CPU: 66382.9, 0.00923117/step Wall: 66382.9, 0.00923117/step, 10.6556 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45844500 1943.2890 10371.4168 6834.1442 81.4743 -81283.4233 535.5859 0.0000 0.0000 24540.5290 -36976.9841 311.8642 -61517.5131 -36792.0581 310.5690 -295.9014 -264.7922 350061.3278 0.8236 0.3707 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 144.369 84.9055 -483.65 84.9055 -197.018 -136.326 -483.65 -136.326 -10.1293 GPRESSURE: 45845000 136.051 93.6491 -487.796 86.0952 -123.548 -305.646 -699.292 -204.649 8.48468 PRESSAVG: 45845000 -38.4206 -11.0713 -50.276 -11.0713 27.2866 -22.6168 -50.276 -22.6168 20.2413 GPRESSAVG: 45845000 -37.3564 -10.2519 -50.4866 -12.0491 27.3371 -21.3636 -50.8243 -23.2967 19.7228 TIMING: 45845000 CPU: 66387.5, 0.00928368/step Wall: 66387.5, 0.00928368/step, 10.7149 hours remaining, 3914.324219 MB of memory 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 1928.8493 10474.2003 6856.7224 97.4188 -81859.3154 820.5754 0.0000 0.0000 24389.0555 -37292.4937 309.9393 -61681.5492 -37116.3068 309.4387 -20.9259 6.9960 350457.1662 3.0358 3.2345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45845000 PRESSURE: 45845500 94.1754 252.201 248.792 252.201 -21.1991 -25.8281 248.792 -25.8281 -272.91 GPRESSURE: 45845500 150.843 259.649 316.917 -1.81127 39.5743 25.2119 295.802 55.0317 -327.684 PRESSAVG: 45845500 -77.2863 -15.7109 -4.93304 -15.7109 60.8504 61.77 -4.93304 61.77 10.616 GPRESSAVG: 45845500 -77.0608 -15.7284 -4.40889 -17.238 62.0555 62.8869 -3.67343 63.8903 11.5522 TIMING: 45845500 CPU: 66392.2, 0.00932386/step Wall: 66392.2, 0.00932386/step, 10.76 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45845500 1933.9768 10516.0847 6919.5388 99.5150 -81588.2240 658.2176 0.0000 0.0000 24338.0450 -37122.8462 309.2910 -61460.8911 -36944.9690 309.9190 -66.6445 -45.7554 348765.8361 -1.9400 -1.1510 LDB: ============= START OF LOAD BALANCING ============== 66396.5 LDB: ============== END OF LOAD BALANCING =============== 66396.5 LDB: =============== DONE WITH MIGRATION ================ 66396.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66396.9 LDB: Largest compute 282 load 0.042425 is 12.9% of average load 0.328306 LDB: Average compute 0.011240 is 3.4% of average load 0.328306 LDB: TIME 66396.9 LOAD: AVG 0.328306 MAX 0.355699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66396.9 LOAD: AVG 0.328306 MAX 0.355699 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66396.9 LOAD: AVG 0.328306 MAX 0.345758 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66396.9 LDB: =============== DONE WITH MIGRATION ================ 66396.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45846000 298.944 -108.906 60.4247 -108.906 393.944 -244.021 60.4247 -244.021 -203.526 GPRESSURE: 45846000 355.601 -69.4212 -13.1104 -229.843 320.988 -209.048 115.698 -239.72 -164.244 PRESSAVG: 45846000 -1.84803 -5.69136 -12.8056 -5.69136 55.4642 8.91098 -12.8056 8.91098 -5.31355 GPRESSAVG: 45846000 -2.9219 -6.54981 -14.0497 -5.41471 55.2994 10.2033 -13.3998 9.39325 -7.33746 TIMING: 45846000 CPU: 66396.8, 0.00929022/step Wall: 66396.8, 0.00929022/step, 10.7199 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45846000 1895.0153 10470.4970 6883.8293 92.7546 -81193.4297 454.3677 0.0000 0.0000 24564.5605 -36832.4055 312.1696 -61396.9659 -36647.3361 310.6842 163.1207 170.7821 349919.7309 16.1009 15.0134 PRESSURE: 45846500 -205.38 -19.1873 -232.293 -19.1873 32.4082 10.865 -232.293 10.865 276.531 GPRESSURE: 45846500 -212.055 112.39 -414.043 -68.6028 -23.0811 21.7703 -329.395 -32.6884 412.464 PRESSAVG: 45846500 -33.3613 3.64785 24.6818 3.64785 81.6007 39.0658 24.6818 39.0658 2.39863 GPRESSAVG: 45846500 -33.4364 4.40701 22.7287 3.40615 82.3823 38.3736 23.6361 40.8416 1.72575 TIMING: 45846500 CPU: 66401.5, 0.00921871/step Wall: 66401.5, 0.00921871/step, 10.6361 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45846500 1916.6142 10517.8902 6964.4190 93.6830 -81269.9642 762.8323 0.0000 0.0000 24678.6592 -36335.8663 313.6196 -61014.5255 -36153.8944 312.0616 34.5197 59.1092 350052.7067 16.8794 16.8906 PRESSURE: 45847000 187.837 103.464 -314.34 103.464 -366.114 -89.5606 -314.34 -89.5606 108.293 GPRESSURE: 45847000 104.507 145.844 -247.393 131.98 -280.033 -67.7764 -350.406 -27.7355 152.208 PRESSAVG: 45847000 -0.0121259 40.4797 -56.186 40.4797 0.773862 -56.0155 -56.186 -56.0155 13.7173 GPRESSAVG: 45847000 -1.84412 41.469 -56.4641 39.7705 -0.0771381 -56.329 -56.1709 -55.3377 13.9206 TIMING: 45847000 CPU: 66406.1, 0.00923324/step Wall: 66406.1, 0.00923324/step, 10.6516 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45847000 1872.1349 10418.3203 6930.5505 84.0568 -81307.7623 652.6227 0.0000 0.0000 24331.3130 -37018.7641 309.2055 -61350.0772 -36848.2958 311.4952 -23.3278 -7.7725 350977.3471 4.8263 3.9998 LDB: ============= START OF LOAD BALANCING ============== 66411.3 LDB: ============== END OF LOAD BALANCING =============== 66411.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66411.3 LDB: ============= START OF LOAD BALANCING ============== 66411.7 LDB: Largest compute 1788 load 0.041883 is 12.8% of average load 0.327727 LDB: Average compute 0.011205 is 3.4% of average load 0.327727 LDB: TIME 66411.7 LOAD: AVG 0.327727 MAX 0.349743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66411.7 LOAD: AVG 0.327727 MAX 0.349743 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66411.7 LOAD: AVG 0.327727 MAX 0.345243 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66411.7 LDB: =============== DONE WITH MIGRATION ================ 66411.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45847500 132.504 99.7729 -191.395 99.7729 -273.888 98.8475 -191.395 98.8475 -267.757 GPRESSURE: 45847500 -60.152 71.8667 -223.158 73.5552 -239.318 127.957 -437.547 85.8855 -81.5365 PRESSAVG: 45847500 25.1413 34.987 -52.851 34.987 8.26205 -14.7937 -52.851 -14.7937 1.26271 GPRESSAVG: 45847500 25.5985 35.2944 -52.5295 33.9251 8.78547 -15.0741 -55.124 -15.5438 1.73276 TIMING: 45847500 CPU: 66410.7, 0.00920149/step Wall: 66410.7, 0.00920149/step, 10.6137 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45847500 1942.0833 10551.6715 6873.7953 86.6503 -81537.8641 786.5917 0.0000 0.0000 24347.4246 -36949.6475 309.4102 -61297.0721 -36785.1287 309.8112 -136.3804 -127.0023 351386.7969 11.5554 12.0389 PRESSURE: 45848000 306.592 0.294421 138.769 0.294421 -171.508 228.649 138.769 228.649 266.895 GPRESSURE: 45848000 323.792 249.06 127.455 120.993 9.09624 359.127 108.551 -7.1963 137.256 PRESSAVG: 45848000 -10.7193 -17.076 24.1384 -17.076 12.9164 -38.4087 24.1384 -38.4087 -5.40304 GPRESSAVG: 45848000 -11.3272 -18.1641 22.2418 -16.5942 13.3186 -37.2701 24.6271 -38.0683 -6.21825 TIMING: 45848000 CPU: 66415.3, 0.00917127/step Wall: 66415.3, 0.00917127/step, 10.5775 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45848000 1908.2666 10497.0168 6881.1425 100.9583 -81353.9351 861.1476 0.0000 0.0000 24516.7333 -36588.6700 311.5618 -61105.4033 -36409.1849 311.6776 133.9929 156.7146 351938.4883 -1.0687 -1.4090 PRESSURE: 45848500 -313.982 -83.6359 -166.376 -83.6359 -405.672 -9.51539 -166.376 -9.5154 -620.417 GPRESSURE: 45848500 -273.023 36.079 -179.563 -155.869 -286.161 -83.9585 -41.2424 -35.1196 -632.529 PRESSAVG: 45848500 -0.496416 4.63997 71.1734 4.63997 35.21 -7.66967 71.1734 -7.66967 1.0095 GPRESSAVG: 45848500 -0.844426 4.53445 70.3956 3.86986 34.1229 -8.18514 72.6224 -7.79113 2.46248 TIMING: 45848500 CPU: 66419.9, 0.00923598/step Wall: 66419.9, 0.00923597/step, 10.6509 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45848500 1980.4158 10508.6409 6906.1651 77.7867 -81625.7874 659.3804 0.0000 0.0000 24736.5465 -36756.8520 314.3553 -61493.3985 -36576.4219 312.1699 -446.6904 -397.2376 350309.5422 11.9077 11.9137 LDB: ============= START OF LOAD BALANCING ============== 66426 LDB: ============== END OF LOAD BALANCING =============== 66426 LDB: =============== DONE WITH MIGRATION ================ 66426 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66426.4 LDB: Largest compute 798 load 0.044618 is 13.6% of average load 0.327607 LDB: Average compute 0.011188 is 3.4% of average load 0.327607 LDB: TIME 66426.4 LOAD: AVG 0.327607 MAX 0.355486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66426.4 LOAD: AVG 0.327607 MAX 0.355486 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66426.4 LOAD: AVG 0.327607 MAX 0.34533 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66426.4 LDB: =============== DONE WITH MIGRATION ================ 66426.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45849000 -357.348 -66.8039 -147.859 -66.8039 -370.923 131.367 -147.859 131.367 -723.73 GPRESSURE: 45849000 -269.785 50.0637 -100.268 -244.439 -459.271 174.843 -292.086 158.073 -645.71 PRESSAVG: 45849000 -4.39292 11.7366 -9.62382 11.7366 50.6132 -59.6482 -9.62382 -59.6482 33.8575 GPRESSAVG: 45849000 -2.7084 12.1414 -10.1405 11.6327 50.7561 -60.1919 -11.2738 -60.8763 35.3815 TIMING: 45849000 CPU: 66424.5, 0.00921133/step Wall: 66424.5, 0.00921133/step, 10.6212 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45849000 1973.0603 10410.9896 6910.5487 89.9625 -81574.9560 644.2049 0.0000 0.0000 24570.1429 -36976.0471 312.2406 -61546.1900 -36788.6010 311.8714 -484.0002 -458.2554 350433.8896 26.6926 27.8098 PRESSURE: 45849500 146.278 187.839 57.8706 187.839 160.947 30.396 57.8706 30.396 188.874 GPRESSURE: 45849500 213.909 49.7804 -0.926508 193.557 235.623 -17.6403 -14.6176 7.85809 170.378 PRESSAVG: 45849500 2.0107 -10.0478 12.0431 -10.0478 5.15024 -11.693 12.0431 -11.693 37.6811 GPRESSAVG: 45849500 3.10992 -10.6011 11.7403 -9.7787 4.28023 -12.7478 14.6071 -13.1669 38.4632 TIMING: 45849500 CPU: 66429.1, 0.00915764/step Wall: 66429.1, 0.00915764/step, 10.558 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45849500 1934.0205 10509.8617 6900.1804 90.9422 -81579.0210 786.5970 0.0000 0.0000 24541.2307 -36816.1885 311.8732 -61357.4192 -36638.2734 311.0173 165.3663 206.6367 349858.5670 14.9473 15.2844 WRITING COORDINATES TO DCD FILE AT STEP 45850000 WRITING COORDINATES TO RESTART FILE AT STEP 45850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45850000 460.644 106.706 -159.015 106.706 6.43041 159.306 -159.015 159.306 67.5296 GPRESSURE: 45850000 391.994 32.5837 -135.166 239.19 209.055 -32.879 75.533 233.105 32.9737 PRESSAVG: 45850000 -33.4573 11.3111 -11.4411 11.3111 16.955 2.13463 -11.4411 2.13463 -16.8651 GPRESSAVG: 45850000 -34.3514 8.65296 -12.1115 13.0546 19.1355 1.32893 -11.0399 2.2129 -15.9507 TIMING: 45850000 CPU: 66433.7, 0.00923263/step Wall: 66433.7, 0.00923263/step, 10.6432 hours remaining, 3914.324219 MB of memory 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 1939.9190 10384.0682 6822.2304 89.5369 -81534.7558 627.4184 0.0000 0.0000 24579.0121 -37092.5709 312.3533 -61671.5830 -36923.4172 311.6816 178.2012 211.3408 349621.9263 -11.1225 -10.3889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45850000 PRESSURE: 45850500 167.813 175.875 409.533 175.875 -138.927 236.946 409.533 236.946 314.863 GPRESSURE: 45850500 243.426 204.478 444.315 152.687 -119.851 293.912 194.812 188.472 328.45 PRESSAVG: 45850500 -70.2855 -22.2668 25.846 -22.2668 53.4779 6.82193 25.846 6.82193 23.879 GPRESSAVG: 45850500 -69.665 -19.6839 27.1445 -22.4229 52.9545 6.27319 25.7215 6.30278 23.7805 TIMING: 45850500 CPU: 66438.3, 0.00916859/step Wall: 66438.3, 0.00916859/step, 10.5681 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45850500 1926.5956 10515.3425 6857.5889 90.0941 -81625.3445 629.4872 0.0000 0.0000 24564.9711 -37041.2652 312.1748 -61606.2362 -36875.0830 309.9516 114.5830 150.6750 349904.4300 2.3571 2.3567 LDB: ============= START OF LOAD BALANCING ============== 66440.7 LDB: ============== END OF LOAD BALANCING =============== 66440.7 LDB: =============== DONE WITH MIGRATION ================ 66440.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66441.1 LDB: Largest compute 1184 load 0.045377 is 13.8% of average load 0.328873 LDB: Average compute 0.011220 is 3.4% of average load 0.328873 LDB: TIME 66441.1 LOAD: AVG 0.328873 MAX 0.35722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66441.1 LOAD: AVG 0.328873 MAX 0.35722 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66441.1 LOAD: AVG 0.328873 MAX 0.346683 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66441.1 LDB: =============== DONE WITH MIGRATION ================ 66441.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45851000 216.752 -59.2506 -168.342 -59.2506 -116.797 68.9687 -168.342 68.9687 181.402 GPRESSURE: 45851000 291.405 -152.67 -150.216 -139.744 -109.426 206.211 -276.922 200.131 144.961 PRESSAVG: 45851000 -54.3491 24.1568 9.31561 24.1568 25.7636 -34.7997 9.31561 -34.7997 -0.336073 GPRESSAVG: 45851000 -54.8365 26.9791 6.78201 23.2252 25.2936 -35.0155 7.796 -35.2904 0.250245 TIMING: 45851000 CPU: 66442.9, 0.00921356/step Wall: 66442.9, 0.00921356/step, 10.6186 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45851000 1977.4915 10425.8278 6898.7681 94.1945 -81482.4169 692.2862 0.0000 0.0000 24372.1657 -37021.6831 309.7247 -61393.8488 -36846.0464 310.5639 93.7857 108.9800 350555.5014 -9.6405 -9.7642 PRESSURE: 45851500 -181.841 206.213 15.1805 206.213 386.902 -264.507 15.1805 -264.507 494.563 GPRESSURE: 45851500 -76.8392 133.022 -37.613 77.2247 411.138 -428.863 143.92 -161.217 427.381 PRESSAVG: 45851500 -14.0828 -30.3674 -65.4978 -30.3674 -11.9241 -13.1047 -65.4978 -13.1047 16.72 GPRESSAVG: 45851500 -14.1367 -30.5947 -65.885 -31.1537 -12.3519 -13.0756 -66.6939 -11.3179 16.129 TIMING: 45851500 CPU: 66447.5, 0.00920394/step Wall: 66447.5, 0.00920394/step, 10.6063 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45851500 1858.4602 10415.3660 6910.7385 85.2774 -81309.0013 474.1327 0.0000 0.0000 24499.7103 -37065.3161 311.3455 -61565.0264 -36898.3511 309.6885 233.2077 253.8933 349778.9834 -3.0956 -3.4532 PRESSURE: 45852000 387.248 -405.604 9.6149 -405.604 60.9905 -165.209 9.6149 -165.209 -225.83 GPRESSURE: 45852000 403.037 -537.134 29.1965 -409.667 138.778 -197.49 -8.90105 -73.9858 -212.163 PRESSAVG: 45852000 -42.7182 -43.6303 3.47313 -43.6303 36.523 40.6466 3.47313 40.6466 -2.87314 GPRESSAVG: 45852000 -42.7101 -43.3923 3.16427 -39.5617 39.2842 41.7523 3.27294 40.4143 -0.77327 TIMING: 45852000 CPU: 66452.1, 0.00918952/step Wall: 66452.1, 0.00918952/step, 10.5884 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45852000 1928.5589 10469.7687 6862.7735 105.0735 -81216.1367 494.7525 0.0000 0.0000 24528.1654 -36827.0442 311.7071 -61355.2096 -36640.4238 311.4418 74.1360 109.8839 350324.2014 -3.0228 -1.3997 LDB: ============= START OF LOAD BALANCING ============== 66455.4 LDB: ============== END OF LOAD BALANCING =============== 66455.4 LDB: =============== DONE WITH MIGRATION ================ 66455.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66455.8 LDB: Largest compute 3084 load 0.043283 is 13.2% of average load 0.327286 LDB: Average compute 0.011225 is 3.4% of average load 0.327286 LDB: TIME 66455.8 LOAD: AVG 0.327286 MAX 0.35817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66455.8 LOAD: AVG 0.327286 MAX 0.35817 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66455.8 LOAD: AVG 0.327286 MAX 0.344418 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66455.8 LDB: =============== DONE WITH MIGRATION ================ 66455.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45852500 -131.925 80.5098 5.31013 80.5098 -308.456 136.155 5.31013 136.155 -98.1815 GPRESSURE: 45852500 -174.998 45.0998 -68.3011 146.26 -292.228 -68.9446 -134.222 170.169 28.8863 PRESSAVG: 45852500 -12.7914 3.98023 54.255 3.98023 9.48397 -16.0406 54.255 -16.0406 13.5209 GPRESSAVG: 45852500 -11.4454 2.43824 53.6908 5.16397 10.1138 -15.7897 55.1567 -17.3199 12.9566 TIMING: 45852500 CPU: 66456.7, 0.00921692/step Wall: 66456.7, 0.00921692/step, 10.6187 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45852500 1877.6246 10273.9676 6872.9967 87.4221 -81325.9972 593.7046 0.0000 0.0000 24572.4021 -37047.8795 312.2693 -61620.2816 -36856.3817 311.4071 -179.5211 -146.1133 350700.4323 3.4045 3.8750 PRESSURE: 45853000 -167.539 -430.15 -106.924 -430.15 -229.732 12.3213 -106.924 12.3213 425.564 GPRESSURE: 45853000 -87.7187 -392.753 -189.044 -509.647 -78.4166 -17.5883 -59.4782 11.3848 256.412 PRESSAVG: 45853000 77.0693 -29.2454 44.489 -29.2454 -24.0223 11.8139 44.489 11.8139 33.8838 GPRESSAVG: 45853000 78.145 -26.1942 45.9103 -28.9744 -24.5832 12.8029 44.7426 14.0948 34.52 TIMING: 45853000 CPU: 66461.3, 0.00923485/step Wall: 66461.3, 0.00923485/step, 10.638 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45853000 1908.6489 10469.8786 6824.8228 89.6889 -81084.8736 449.9180 0.0000 0.0000 24430.1149 -36911.8014 310.4611 -61341.9164 -36744.2294 310.6897 9.4311 30.0922 351046.0109 28.9769 29.3606 PRESSURE: 45853500 238.554 25.7021 22.2267 25.7021 -28.384 -165.445 22.2267 -165.445 -464.951 GPRESSURE: 45853500 191.118 113.98 -84.713 -30.0923 105.602 -25.8536 -11.6838 -118.426 -532.209 PRESSAVG: 45853500 56.4699 -0.246263 19.4461 -0.246263 -55.4169 26.0987 19.4461 26.0987 -21.7308 GPRESSAVG: 45853500 56.1435 0.0894609 19.2958 -2.55938 -54.8633 25.0502 19.2459 25.4041 -19.5602 TIMING: 45853500 CPU: 66465.9, 0.00917595/step Wall: 66465.9, 0.00917595/step, 10.5689 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45853500 1870.6393 10495.1688 6820.9091 92.6754 -81010.0183 493.6510 0.0000 0.0000 24514.0751 -36722.8996 311.5281 -61236.9747 -36542.6394 311.3740 -84.9270 -78.4962 351317.3865 -6.8926 -6.0933 LDB: ============= START OF LOAD BALANCING ============== 66470.2 LDB: ============== END OF LOAD BALANCING =============== 66470.2 LDB: =============== DONE WITH MIGRATION ================ 66470.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66470.5 LDB: Largest compute 3083 load 0.045109 is 13.7% of average load 0.328486 LDB: Average compute 0.011223 is 3.4% of average load 0.328486 LDB: TIME 66470.5 LOAD: AVG 0.328486 MAX 0.351253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66470.5 LOAD: AVG 0.328486 MAX 0.351253 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66470.5 LOAD: AVG 0.328486 MAX 0.345925 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66470.6 LDB: =============== DONE WITH MIGRATION ================ 66470.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45854000 39.7409 -228.953 -55.7645 -228.953 492.446 -209.522 -55.7645 -209.522 -45.4731 GPRESSURE: 45854000 63.6955 -377.893 118.878 -203.616 462.111 -372.154 -148.574 -134.311 85.8203 PRESSAVG: 45854000 11.8237 -2.20638 8.38848 -2.20638 14.1392 -24.9039 8.38848 -24.9039 14.1146 GPRESSAVG: 45854000 12.6181 -2.3895 8.76024 -0.773507 14.8445 -26.3602 10.8358 -23.8194 13.6192 TIMING: 45854000 CPU: 66470.5, 0.00919116/step Wall: 66470.5, 0.00919116/step, 10.5852 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45854000 1944.2015 10440.0696 6834.6349 82.9039 -81377.2597 660.9877 0.0000 0.0000 24437.1086 -36977.3534 310.5500 -61414.4620 -36799.0636 311.2009 162.2378 203.8756 349628.1838 13.3592 13.6940 PRESSURE: 45854500 455.664 78.0471 227.93 78.0471 -216.872 -161.553 227.93 -161.553 -578.659 GPRESSURE: 45854500 396.813 -37.8944 95.5472 -5.24053 -222.773 -173.24 179.812 41.5379 -475.829 PRESSAVG: 45854500 -39.5351 -8.30983 -1.9731 -8.30983 28.6272 35.2989 -1.9731 35.2989 51.3365 GPRESSAVG: 45854500 -38.2973 -7.84451 -0.878633 -8.52029 28.1723 34.4159 -4.13109 33.7897 49.9354 TIMING: 45854500 CPU: 66475.1, 0.00922681/step Wall: 66475.1, 0.00922681/step, 10.6249 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45854500 1928.1508 10415.5390 6874.1633 99.2946 -81325.2078 667.6771 0.0000 0.0000 24478.8807 -36861.5023 311.0808 -61340.3830 -36686.4090 311.4082 -113.2893 -100.5965 349493.1312 13.4762 13.2701 WRITING COORDINATES TO DCD FILE AT STEP 45855000 WRITING COORDINATES TO RESTART FILE AT STEP 45855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45855000 8.82968 108.165 -35.9537 108.165 -84.5234 298.621 -35.9537 298.621 -559.761 GPRESSURE: 45855000 -42.6557 25.8371 -14.6015 167.855 67.2173 331.443 -181.267 249.349 -570.869 PRESSAVG: 45855000 54.0499 -5.19313 -37.5142 -5.19313 -28.9015 -18.454 -37.5142 -18.454 12.3092 GPRESSAVG: 45855000 53.0769 -5.61951 -36.4031 -5.80193 -27.1756 -17.4374 -36.2842 -17.5816 13.059 TIMING: 45855000 CPU: 66479.7, 0.00921085/step Wall: 66479.7, 0.00921085/step, 10.6053 hours remaining, 3914.324219 MB of memory 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 1904.0354 10571.9042 6858.6705 87.9620 -81197.1517 514.7313 0.0000 0.0000 24412.0614 -36847.7869 310.2317 -61259.8483 -36663.8285 310.9134 -211.8182 -182.1024 351039.2599 12.4859 12.9868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45855000 LDB: ============= START OF LOAD BALANCING ============== 66484.9 LDB: ============== END OF LOAD BALANCING =============== 66484.9 LDB: =============== DONE WITH MIGRATION ================ 66484.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66485.3 LDB: Largest compute 3084 load 0.048539 is 14.8% of average load 0.329029 LDB: Average compute 0.011251 is 3.4% of average load 0.329029 LDB: TIME 66485.3 LOAD: AVG 0.329029 MAX 0.357559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66485.3 LOAD: AVG 0.329029 MAX 0.357559 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66485.3 LOAD: AVG 0.329029 MAX 0.346189 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66485.3 LDB: =============== DONE WITH MIGRATION ================ 66485.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45855500 -415.84 -66.5945 -164.009 -66.5945 -375.183 305.82 -164.009 305.82 344.92 GPRESSURE: 45855500 -252.403 -49.4157 -187.613 -61.4876 -343.827 395.698 -154.221 198.689 207.043 PRESSAVG: 45855500 25.0496 -35.6028 -27.423 -35.6028 11.168 69.874 -27.423 69.874 -25.019 GPRESSAVG: 45855500 27.7841 -35.3181 -29.149 -36.4736 8.57241 70.4186 -26.0903 70.5664 -24.7156 TIMING: 45855500 CPU: 66484.3, 0.00927467/step Wall: 66484.3, 0.00927467/step, 10.6775 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45855500 1901.5218 10504.3633 6857.0635 95.9988 -81303.6009 555.1129 0.0000 0.0000 24595.5940 -36793.9466 312.5640 -61389.5406 -36614.6948 311.2434 -148.7010 -129.7288 350989.0976 3.7328 3.8803 PRESSURE: 45856000 209.014 33.581 -15.4134 33.581 -158.633 240.141 -15.4134 240.141 -346.144 GPRESSURE: 45856000 138.347 134.697 39.3339 182.736 -164.538 111.456 -57.6632 163.575 -236.094 PRESSAVG: 45856000 -15.9066 -3.21392 -28.0027 -3.21392 43.4181 11.8965 -28.0027 11.8965 -12.7524 GPRESSAVG: 45856000 -15.8507 -1.48621 -26.293 -2.52362 44.5688 12.9761 -29.0931 14.8633 -11.9463 TIMING: 45856000 CPU: 66488.9, 0.009209/step Wall: 66488.9, 0.009209/step, 10.6006 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45856000 1970.5288 10696.2825 6903.4620 99.1929 -81295.2297 512.8463 0.0000 0.0000 24269.4451 -36843.4721 308.4193 -61112.9173 -36669.4684 311.1747 -98.5880 -87.4284 350784.4536 4.9197 5.5906 PRESSURE: 45856500 -434.094 -173.385 -292.722 -173.385 -242.659 284.148 -292.722 284.148 -441.927 GPRESSURE: 45856500 -508.729 -146.163 -303.8 -161.567 -163.115 320.933 -115.338 112.523 -351.32 PRESSAVG: 45856500 10.6314 3.74815 -11.0237 3.74815 -23.7696 -27.4267 -11.0237 -27.4267 24.3129 GPRESSAVG: 45856500 8.83839 3.03901 -10.7503 3.19174 -24.5875 -28.2171 -11.5177 -28.8861 26.1164 TIMING: 45856500 CPU: 66493.5, 0.00918938/step Wall: 66493.5, 0.00918938/step, 10.5767 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45856500 1908.3134 10569.9332 6949.2514 94.7707 -81483.0794 646.4887 0.0000 0.0000 24396.4824 -36917.8396 310.0337 -61314.3221 -36735.1517 312.0757 -372.8932 -341.0545 351787.8652 3.7249 3.4558 LDB: ============= START OF LOAD BALANCING ============== 66499.6 LDB: ============== END OF LOAD BALANCING =============== 66499.6 LDB: =============== DONE WITH MIGRATION ================ 66499.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66500 LDB: Largest compute 3084 load 0.044479 is 13.6% of average load 0.327972 LDB: Average compute 0.011213 is 3.4% of average load 0.327972 LDB: TIME 66500 LOAD: AVG 0.327972 MAX 0.353283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66500 LOAD: AVG 0.327972 MAX 0.353283 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66500 LOAD: AVG 0.327972 MAX 0.345295 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66500 LDB: =============== DONE WITH MIGRATION ================ 66500 Info: useSync: 1 useProxySync: 0 PRESSURE: 45857000 -139.637 -135.881 328.141 -135.881 558.031 -62.8495 328.141 -62.8495 806.628 GPRESSURE: 45857000 52.2858 -11.0139 271.204 -50.5454 702.499 -35.1494 383.069 -141.199 568.791 PRESSAVG: 45857000 1.00052 -8.10455 45.4852 -8.10455 -37.9887 -84.1187 45.4852 -84.1187 -7.48224 GPRESSAVG: 45857000 2.09236 -7.83764 46.3447 -7.42831 -37.4121 -83.073 47.1718 -81.9458 -8.36332 TIMING: 45857000 CPU: 66498.1, 0.00919855/step Wall: 66498.1, 0.00919855/step, 10.586 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45857000 1892.8411 10481.7495 6900.8167 98.9466 -81344.3849 554.2647 0.0000 0.0000 24348.0022 -37067.7640 309.4176 -61415.7662 -36885.7325 309.8794 408.3406 441.1919 350384.9735 -14.8235 -14.5610 PRESSURE: 45857500 78.4824 29.5937 -109.946 29.5937 -218.706 -330.68 -109.946 -330.68 572.25 GPRESSURE: 45857500 50.9119 -34.2481 -170.11 23.8738 -69.2686 -80.4307 69.3914 -206.593 516.4 PRESSAVG: 45857500 -17.7137 -17.2003 -23.8169 -17.2003 12.8521 -16.2839 -23.8169 -16.2839 5.55791 GPRESSAVG: 45857500 -18.7469 -17.5984 -23.9204 -16.0511 13.036 -16.7099 -24.9047 -19.0004 7.85425 TIMING: 45857500 CPU: 66502.8, 0.00931534/step Wall: 66502.8, 0.00931534/step, 10.7191 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45857500 1870.7566 10531.1989 6866.6709 87.8982 -81618.6559 630.2795 0.0000 0.0000 24523.3772 -37108.4747 311.6463 -61631.8519 -36932.5436 310.1149 144.0087 166.0145 348749.0916 0.2321 0.7145 PRESSURE: 45858000 -405.429 96.2083 -165.357 96.2083 -212.177 -222.819 -165.357 -222.819 -247.971 GPRESSURE: 45858000 -279.974 -55.6347 -143.001 259.902 -252.593 -188.077 -86.2757 -251.488 -302.214 PRESSAVG: 45858000 75.7943 -32.8217 7.44422 -32.8217 -52.7602 -5.30158 7.44422 -5.30158 21.8929 GPRESSAVG: 45858000 74.8958 -32.834 7.58311 -32.8913 -53.7054 -6.40997 6.73905 -3.71959 22.1609 TIMING: 45858000 CPU: 66507.4, 0.00925599/step Wall: 66507.4, 0.00925599/step, 10.6495 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45858000 1903.0503 10433.5883 6855.4311 98.4775 -81031.8960 340.3544 0.0000 0.0000 24257.7769 -37143.2174 308.2710 -61400.9943 -36973.5277 310.1606 -288.5257 -278.2601 350860.1530 14.9757 14.4504 PRESSURE: 45858500 122.323 227.693 -127.882 227.693 177.241 -136.197 -127.882 -136.197 -56.3381 GPRESSURE: 45858500 60.5914 312.865 -71.2627 66.4192 254.511 -150.639 -134.226 -211.577 53.4899 PRESSAVG: 45858500 -14.9975 -60.6854 -26.8087 -60.6854 27.1658 -51.3181 -26.8087 -51.3181 34.266 GPRESSAVG: 45858500 -15.4178 -59.9335 -26.6763 -60.8505 29.1619 -49.3106 -27.5968 -51.6628 33.7357 TIMING: 45858500 CPU: 66512, 0.00919525/step Wall: 66512, 0.00919525/step, 10.5784 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45858500 1886.0994 10465.4908 6831.8704 95.6199 -81592.1475 606.8163 0.0000 0.0000 24510.8170 -37195.4336 311.4867 -61706.2506 -37007.5004 309.2458 81.0753 122.8643 350258.6811 15.4781 15.8266 LDB: ============= START OF LOAD BALANCING ============== 66514.5 LDB: ============== END OF LOAD BALANCING =============== 66514.5 LDB: =============== DONE WITH MIGRATION ================ 66514.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66514.8 LDB: Largest compute 1084 load 0.043847 is 13.4% of average load 0.328362 LDB: Average compute 0.011233 is 3.4% of average load 0.328362 LDB: TIME 66514.8 LOAD: AVG 0.328362 MAX 0.356576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66514.8 LOAD: AVG 0.328362 MAX 0.356576 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66514.8 LOAD: AVG 0.328362 MAX 0.346024 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66514.9 LDB: =============== DONE WITH MIGRATION ================ 66514.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45859000 372.428 -94.8142 106.084 -94.8142 -148.906 -46.5608 106.084 -46.5608 270.17 GPRESSURE: 45859000 291.692 -24.4105 96.8097 -87.3872 12.5036 -140.677 79.4825 -167.938 253.545 PRESSAVG: 45859000 -13.7013 26.6143 -44.6966 26.6143 36.9012 16.0933 -44.6966 16.0933 13.0706 GPRESSAVG: 45859000 -14.0431 26.1292 -43.7957 24.9949 36.8401 15.9106 -45.0261 16.6054 11.8602 TIMING: 45859000 CPU: 66516.6, 0.00923625/step Wall: 66516.6, 0.00923625/step, 10.6243 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45859000 1895.9109 10336.6999 6868.7607 90.0371 -81736.2309 773.8856 0.0000 0.0000 24372.3251 -37398.6116 309.7267 -61770.9366 -37223.7355 310.0683 164.5643 185.9135 350446.8781 12.0902 11.5524 PRESSURE: 45859500 505.576 -87.849 -126.788 -87.849 358.133 107.29 -126.788 107.29 398.394 GPRESSURE: 45859500 392.191 -155.767 -11.2122 -34.7623 396.215 71.771 -296.369 266.011 473.689 PRESSAVG: 45859500 -31.257 -49.9504 9.2466 -49.9504 -4.03452 -46.3477 9.2466 -46.3477 -9.83953 GPRESSAVG: 45859500 -30.9866 -52.3047 9.72787 -48.4722 -3.95083 -46.8543 9.58401 -44.9667 -9.79559 TIMING: 45859500 CPU: 66521.2, 0.00920221/step Wall: 66521.2, 0.00920221/step, 10.5838 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45859500 1844.4325 10278.0440 6888.1653 88.4420 -81239.1000 473.9101 0.0000 0.0000 24332.1846 -37333.9214 309.2166 -61666.1061 -37153.8341 308.3766 420.7013 420.6984 349424.6214 -15.0437 -14.9110 WRITING COORDINATES TO DCD FILE AT STEP 45860000 WRITING COORDINATES TO RESTART FILE AT STEP 45860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45860000 883.707 61.4347 33.4912 61.4347 162.254 473.645 33.4912 473.645 156.263 GPRESSURE: 45860000 796.963 103.937 193.857 337.811 199.173 359.092 158.809 255.168 200.009 PRESSAVG: 45860000 10.2178 17.6677 27.051 17.6677 -33.6468 -0.637311 27.051 -0.637311 -15.6566 GPRESSAVG: 45860000 8.31475 21.1707 27.1381 16.7402 -34.556 -0.498674 26.5026 -1.11063 -14.5388 TIMING: 45860000 CPU: 66525.8, 0.00922599/step Wall: 66525.8, 0.00922599/step, 10.6099 hours remaining, 3914.324219 MB of memory 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 1919.4316 10435.6215 6860.2024 84.0911 -81277.8789 489.9063 0.0000 0.0000 24473.8799 -37014.7461 311.0173 -61488.6260 -36833.0583 309.1994 400.7413 398.7148 349210.5784 -13.0285 -13.5933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45860000 LDB: ============= START OF LOAD BALANCING ============== 66529.2 LDB: ============== END OF LOAD BALANCING =============== 66529.2 LDB: =============== DONE WITH MIGRATION ================ 66529.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66529.6 LDB: Largest compute 666 load 0.042159 is 12.8% of average load 0.328835 LDB: Average compute 0.011258 is 3.4% of average load 0.328835 LDB: TIME 66529.6 LOAD: AVG 0.328835 MAX 0.356706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66529.6 LOAD: AVG 0.328835 MAX 0.356706 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66529.6 LOAD: AVG 0.328835 MAX 0.346709 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66529.6 LDB: =============== DONE WITH MIGRATION ================ 66529.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45860500 563.609 379.354 216.423 379.354 120.728 185.75 216.423 185.75 -232.175 GPRESSURE: 45860500 612.741 480.478 166.362 352.861 261.888 232.98 69.1991 210.44 -287.638 PRESSAVG: 45860500 45.8844 -3.02775 44.2806 -3.02775 -8.27521 22.8479 44.2806 22.8479 25.4213 GPRESSAVG: 45860500 46.6233 -4.12342 43.1226 -3.29131 -7.02228 22.4353 43.3975 22.7682 24.0783 TIMING: 45860500 CPU: 66530.5, 0.00925115/step Wall: 66530.5, 0.00925115/step, 10.6375 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45860500 1907.9483 10361.9363 6913.0876 80.9112 -81798.3897 916.6265 0.0000 0.0000 24552.1405 -37065.7393 312.0118 -61617.8797 -36868.4614 310.0758 150.7205 195.6639 348512.7067 21.0102 21.2264 PRESSURE: 45861000 -55.9961 155.894 -6.67757 155.894 -451.871 -123.411 -6.67757 -123.411 -43.6259 GPRESSURE: 45861000 -100.142 159.116 79.2679 5.86317 -358.957 4.59055 22.6434 -12.8443 -84.5946 PRESSAVG: 45861000 0.861495 -0.608522 32.9916 -0.608522 -25.3461 -37.537 32.9916 -37.537 -11.7618 GPRESSAVG: 45861000 0.469895 -2.19595 35.204 -1.65299 -26.6556 -35.8982 31.4231 -34.8805 -9.83715 TIMING: 45861000 CPU: 66535.1, 0.00932475/step Wall: 66535.1, 0.00932475/step, 10.7209 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45861000 1958.5561 10365.9748 6861.8319 82.8215 -81466.4123 480.8270 0.0000 0.0000 24472.1177 -37244.2834 310.9949 -61716.4011 -37061.0898 310.4071 -183.8310 -181.2315 349990.7430 -12.0821 -12.0076 PRESSURE: 45861500 281.83 -40.6155 -133.102 -40.6155 -330.623 -502.364 -133.102 -502.364 394.838 GPRESSURE: 45861500 175.698 -6.02453 -199.753 -115.769 -227.754 -517.394 -7.67854 -273.822 401.361 PRESSAVG: 45861500 19.1494 -32.0832 -7.74293 -32.0832 -19.8063 0.525566 -7.74293 0.525566 36.2709 GPRESSAVG: 45861500 20.299 -34.5673 -8.39555 -32.1316 -19.4242 -1.7959 -7.07146 2.20287 36.146 TIMING: 45861500 CPU: 66539.7, 0.00917648/step Wall: 66539.7, 0.00917648/step, 10.5491 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45861500 1870.7388 10528.2164 6877.6952 94.4049 -81205.1104 549.7492 0.0000 0.0000 24450.1159 -36834.1901 310.7153 -61284.3060 -36651.1169 310.8562 115.3486 116.4349 350083.5416 11.8713 12.3403 LDB: ============= START OF LOAD BALANCING ============== 66544 LDB: ============== END OF LOAD BALANCING =============== 66544 LDB: =============== DONE WITH MIGRATION ================ 66544 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66544.4 LDB: Largest compute 282 load 0.041779 is 12.7% of average load 0.329202 LDB: Average compute 0.011266 is 3.4% of average load 0.329202 LDB: TIME 66544.4 LOAD: AVG 0.329202 MAX 0.36495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66544.4 LOAD: AVG 0.329202 MAX 0.36495 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66544.4 LOAD: AVG 0.329202 MAX 0.3467 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66544.4 LDB: =============== DONE WITH MIGRATION ================ 66544.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45862000 585.982 144.341 361.661 144.341 567.585 -129.604 361.661 -129.604 700.683 GPRESSURE: 45862000 598.267 29.0758 353.622 113.417 651.536 -186.75 283.568 -18.2351 629.113 PRESSAVG: 45862000 -22.4574 -39.4303 25.8272 -39.4303 19.3447 -12.0503 25.8272 -12.0503 15.1982 GPRESSAVG: 45862000 -20.3193 -40.7711 27.0658 -41.1258 20.3012 -11.946 25.3477 -15.2493 15.3446 TIMING: 45862000 CPU: 66544.3, 0.00921118/step Wall: 66544.3, 0.00921118/step, 10.5877 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45862000 1873.3416 10393.5696 6857.9348 99.5270 -81526.6929 779.1224 0.0000 0.0000 24446.9169 -37076.2807 310.6746 -61523.1975 -36895.2919 310.2197 618.0831 626.3053 348702.8576 4.0285 5.1088 PRESSURE: 45862500 -322.441 113.866 -17.0079 113.866 529.206 -141.883 -17.0079 -141.883 -181.563 GPRESSURE: 45862500 -246.246 58.1358 -47.4663 78.8342 565.402 -162.846 92.5513 -45.4364 -283.473 PRESSAVG: 45862500 63.9343 -37.8157 55.0543 -37.8157 -36.3598 -19.4583 55.0543 -19.4583 -1.10984 GPRESSAVG: 45862500 65.5109 -38.7018 55.9218 -37.9059 -37.3892 -19.4919 55.0926 -20.7062 -0.177847 TIMING: 45862500 CPU: 66548.9, 0.00916573/step Wall: 66548.9, 0.00916573/step, 10.5342 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45862500 1927.7590 10553.6575 6873.9214 96.9244 -81080.7965 485.0468 0.0000 0.0000 24216.2792 -36927.2083 307.7436 -61143.4875 -36751.0352 309.7777 8.4007 11.8942 350638.2945 8.8216 9.3146 PRESSURE: 45863000 206.122 -29.8615 -165.905 -29.8615 332.012 477.624 -165.905 477.624 480.271 GPRESSURE: 45863000 160.858 267.528 -116.665 -42.507 362.075 461.314 23.0593 242.015 550.036 PRESSAVG: 45863000 -31.5504 -45.2242 6.48132 -45.2242 -1.04269 -1.68277 6.48132 -1.68277 -14.1312 GPRESSAVG: 45863000 -30.8152 -44.2821 8.55103 -45.43 -0.304628 -0.74074 3.72886 -3.13901 -14.6588 TIMING: 45863000 CPU: 66553.5, 0.00923085/step Wall: 66553.5, 0.00923085/step, 10.6078 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45863000 1869.4659 10412.6675 6875.3349 103.9089 -81205.8622 456.2131 0.0000 0.0000 24516.4350 -36971.8368 311.5580 -61488.2719 -36789.3314 310.8645 339.4685 357.6562 348622.0032 -15.5748 -15.2595 LDB: ============= START OF LOAD BALANCING ============== 66558.7 LDB: ============== END OF LOAD BALANCING =============== 66558.7 LDB: =============== DONE WITH MIGRATION ================ 66558.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66559.1 LDB: Largest compute 454 load 0.044209 is 13.5% of average load 0.328280 LDB: Average compute 0.011231 is 3.4% of average load 0.328280 LDB: TIME 66559.1 LOAD: AVG 0.32828 MAX 0.350152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66559.1 LOAD: AVG 0.32828 MAX 0.350152 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66559.1 LOAD: AVG 0.32828 MAX 0.345719 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66559.1 LDB: =============== DONE WITH MIGRATION ================ 66559.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45863500 -107.057 -197.218 -89.4766 -197.218 -517.86 -38.8543 -89.4766 -38.8543 -372.466 GPRESSURE: 45863500 -116.454 -372.811 17.9845 4.33094 -386.444 -31.1085 -63.0016 -63.0267 -379.032 PRESSAVG: 45863500 -33.3901 -7.6989 60.8627 -7.6989 7.55143 35.614 60.8627 35.614 4.87858 GPRESSAVG: 45863500 -33.2976 -7.78598 59.7619 -8.98807 8.27918 36.4916 61.3118 35.463 6.67336 TIMING: 45863500 CPU: 66558.1, 0.00922648/step Wall: 66558.1, 0.00922648/step, 10.6015 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45863500 1917.4958 10441.8007 6891.4960 101.8334 -81744.2794 671.8067 0.0000 0.0000 24488.7187 -37231.1281 311.2058 -61719.8468 -37051.8947 309.6841 -332.4611 -293.9765 349285.2455 -6.9867 -6.1150 PRESSURE: 45864000 298.001 180.795 -192.788 180.795 275.15 -209.689 -192.788 -209.689 -454.653 GPRESSURE: 45864000 303.919 -28.4495 27.0725 34.9017 204.792 -208.964 -137.692 -34.1456 -407.226 PRESSAVG: 45864000 20.0539 -51.9156 24.9558 -51.9156 -67.7109 22.3508 24.9558 22.3508 -33.3791 GPRESSAVG: 45864000 20.2579 -50.7968 24.1308 -51.5503 -68.4864 21.2302 23.9683 23.2587 -33.5259 TIMING: 45864000 CPU: 66562.7, 0.00918787/step Wall: 66562.7, 0.00918787/step, 10.5558 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45864000 1888.0451 10514.5781 6903.0710 96.3751 -81532.3279 763.4983 0.0000 0.0000 24156.8037 -37209.9565 306.9878 -61366.7602 -37034.3982 308.5404 39.4995 33.8284 351911.0658 -27.0120 -27.2515 PRESSURE: 45864500 -55.7539 -258.284 176.472 -258.284 252.872 -148.076 176.472 -148.076 -164.774 GPRESSURE: 45864500 17.6492 -298.452 145.48 -220.792 218.071 -120.636 110.986 2.87294 -187.254 PRESSAVG: 45864500 6.24125 -32.0033 -19.536 -32.0033 -34.0621 -29.7886 -19.536 -29.7886 -20.3846 GPRESSAVG: 45864500 6.43943 -32.1342 -19.2048 -31.2157 -34.0323 -28.5272 -19.0561 -28.9686 -18.106 TIMING: 45864500 CPU: 66567.3, 0.00915529/step Wall: 66567.3, 0.00915529/step, 10.5171 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45864500 1897.6683 10410.7697 6901.2631 93.7551 -81240.8590 562.0138 0.0000 0.0000 24477.0224 -36898.3666 311.0572 -61375.3889 -36720.7945 310.7903 10.7813 16.1554 350858.4454 -16.0685 -15.2329 LDB: ============= START OF LOAD BALANCING ============== 66573.5 LDB: ============== END OF LOAD BALANCING =============== 66573.5 LDB: =============== DONE WITH MIGRATION ================ 66573.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66573.8 LDB: Largest compute 3083 load 0.045673 is 13.9% of average load 0.328371 LDB: Average compute 0.011250 is 3.4% of average load 0.328371 LDB: TIME 66573.8 LOAD: AVG 0.328371 MAX 0.35104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66573.8 LOAD: AVG 0.328371 MAX 0.35104 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66573.8 LOAD: AVG 0.328371 MAX 0.345774 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66573.8 LDB: =============== DONE WITH MIGRATION ================ 66573.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45865000 WRITING COORDINATES TO RESTART FILE AT STEP 45865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45865000 -339.308 223.992 -114.815 223.992 -18.4693 0.0926114 -114.815 0.0926118 -281.601 GPRESSURE: 45865000 -407.178 -32.2638 -163.886 319.098 44.8578 -80.6078 -126.582 38.1866 -150.54 PRESSAVG: 45865000 2.82424 -15.8972 6.00982 -15.8972 -35.2186 48.8746 6.00982 48.8746 7.25555 GPRESSAVG: 45865000 4.65466 -17.5096 5.58259 -15.4664 -34.0007 49.1333 7.22287 47.1995 7.19506 TIMING: 45865000 CPU: 66571.9, 0.00927031/step Wall: 66571.9, 0.00927031/step, 10.648 hours remaining, 3914.324219 MB of memory 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 1858.9750 10401.4943 6873.5818 95.4611 -81482.6380 581.6907 0.0000 0.0000 24503.6362 -37167.7989 311.3954 -61671.4352 -36992.6777 310.0749 -213.1262 -170.9535 349493.0178 -8.3796 -7.3837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45865000 PRESSURE: 45865500 -165.138 -294.934 -103.719 -294.934 -53.7598 65.9028 -103.719 65.9028 -190.842 GPRESSURE: 45865500 -112.601 -228.958 -177.074 -191.769 -90.523 168.142 -211.914 100.217 -194.053 PRESSAVG: 45865500 120.043 -45.9767 -25.1364 -45.9767 -127.488 23.9045 -25.1364 23.9045 -17.2936 GPRESSAVG: 45865500 119.866 -46.0426 -23.8195 -46.6041 -126.71 24.5423 -25.4591 24.1927 -17.7866 TIMING: 45865500 CPU: 66576.6, 0.00921664/step Wall: 66576.6, 0.00921664/step, 10.5851 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45865500 1906.2063 10466.8670 6895.8645 91.5165 -81407.4506 559.7976 0.0000 0.0000 24461.9307 -37025.2680 310.8654 -61487.1987 -36852.0633 310.2894 -136.5798 -132.3925 350798.5042 -8.2462 -8.2105 PRESSURE: 45866000 -124.656 -97.3276 76.9394 -97.3276 -607.788 -223.962 76.9394 -223.962 -328.261 GPRESSURE: 45866000 -182.941 -153.001 -78.0072 -204.22 -531.329 -146.055 -118.661 -342.418 -351.219 PRESSAVG: 45866000 58.846 -20.0157 2.02562 -20.0157 -31.8687 -10.5642 2.02562 -10.5642 4.62311 GPRESSAVG: 45866000 57.4936 -20.3674 3.71249 -18.3895 -31.8775 -10.3412 -0.641672 -11.3628 5.74585 TIMING: 45866000 CPU: 66581.2, 0.00927475/step Wall: 66581.2, 0.00927475/step, 10.6505 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45866000 1972.4078 10464.1140 6923.2429 97.5935 -81262.7324 371.1497 0.0000 0.0000 24493.9668 -36940.2578 311.2725 -61434.2246 -36764.7657 310.2564 -353.5680 -355.1627 349258.5977 10.5335 10.4540 PRESSURE: 45866500 7.93041 -24.5492 -293.423 -24.5492 -357.282 -61.4264 -293.423 -61.4264 151.563 GPRESSURE: 45866500 -128.704 129.548 -326.172 91.6344 -203.555 -226.715 -321.221 -11.3222 178.97 PRESSAVG: 45866500 27.7464 -13.6752 20.8755 -13.6752 0.956618 64.8587 20.8755 64.8587 16.0374 GPRESSAVG: 45866500 28.2926 -15.9492 20.6741 -12.9643 0.989934 64.5265 22.919 65.9923 17.4903 TIMING: 45866500 CPU: 66585.8, 0.00928306/step Wall: 66585.8, 0.00928306/step, 10.6588 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45866500 1972.5475 10428.5437 6891.3748 91.2317 -81647.2090 721.8773 0.0000 0.0000 24269.4407 -37272.1933 308.4192 -61541.6340 -37098.8402 309.9659 -65.9295 -51.0963 348714.6436 14.9135 15.5909 LDB: ============= START OF LOAD BALANCING ============== 66588.3 LDB: ============== END OF LOAD BALANCING =============== 66588.3 LDB: =============== DONE WITH MIGRATION ================ 66588.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66588.7 LDB: Largest compute 3084 load 0.043458 is 13.2% of average load 0.328283 LDB: Average compute 0.011235 is 3.4% of average load 0.328283 LDB: TIME 66588.7 LOAD: AVG 0.328283 MAX 0.359841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66588.7 LOAD: AVG 0.328283 MAX 0.359841 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66588.7 LOAD: AVG 0.328283 MAX 0.345813 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66588.7 LDB: =============== DONE WITH MIGRATION ================ 66588.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45867000 555.125 349.734 73.5317 349.734 -601.404 99.8354 73.5317 99.8354 -40.7541 GPRESSURE: 45867000 516.728 213.581 89.8537 308.552 -506.528 16.6871 156.208 459.402 -79.8478 PRESSAVG: 45867000 -6.95616 9.91845 31.6435 9.91845 -36.2736 -12.5545 31.6435 -12.5545 2.06361 GPRESSAVG: 45867000 -7.87963 8.01633 32.8345 8.65666 -35.8384 -10.5597 30.6061 -12.7648 2.04874 TIMING: 45867000 CPU: 66590.5, 0.00929105/step Wall: 66590.5, 0.00929105/step, 10.6666 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45867000 1956.5685 10334.9773 6910.5617 98.0429 -81292.6494 544.8860 0.0000 0.0000 24216.7179 -37230.8950 307.7492 -61447.6130 -37054.6847 309.0868 -29.0111 -23.2160 350527.1362 -13.7220 -13.8897 PRESSURE: 45867500 -207.104 160.447 -80.5693 160.447 -422.338 -95.046 -80.5693 -95.046 -243.545 GPRESSURE: 45867500 -207.099 119.704 -71.2699 -100.524 -291.014 63.2984 -94.4815 -167.735 -337.652 PRESSAVG: 45867500 98.3945 -53.1363 18.4984 -53.1363 -40.5855 13.623 18.4984 13.623 -16.7005 GPRESSAVG: 45867500 98.2945 -52.3773 17.0799 -52.579 -40.4112 12.7525 18.408 13.2005 -16.984 TIMING: 45867500 CPU: 66595.1, 0.00920649/step Wall: 66595.1, 0.00920649/step, 10.5683 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45867500 1875.0306 10447.6841 6922.8267 86.9540 -81362.7911 545.5547 0.0000 0.0000 24340.6073 -37144.1337 309.3236 -61484.7410 -36956.4193 309.9561 -290.9961 -278.5882 351080.6088 13.7028 13.6331 PRESSURE: 45868000 85.9904 -91.8778 178.28 -91.8778 241.352 -107.592 178.28 -107.592 174.15 GPRESSURE: 45868000 188.633 -194.93 15.4695 -38.5381 319.31 -19.8001 113.642 -74.2139 -0.708683 PRESSAVG: 45868000 4.42137 -91.5053 -14.1067 -91.5053 30.1453 42.9491 -14.1067 42.9491 30.4145 GPRESSAVG: 45868000 7.57922 -91.9823 -15.3202 -89.9952 31.3196 43.0554 -14.423 44.1933 29.4643 TIMING: 45868000 CPU: 66599.7, 0.0092676/step Wall: 66599.7, 0.0092676/step, 10.6371 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45868000 1865.8013 10441.2904 6981.8394 87.6949 -81564.9848 670.2151 0.0000 0.0000 24432.2029 -37085.9408 310.4876 -61518.1437 -36903.9272 309.5584 167.1641 169.0783 348984.8238 21.6604 22.7877 LDB: ============= START OF LOAD BALANCING ============== 66603.1 LDB: ============== END OF LOAD BALANCING =============== 66603.1 LDB: =============== DONE WITH MIGRATION ================ 66603.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66603.5 LDB: Largest compute 3084 load 0.045651 is 13.9% of average load 0.329250 LDB: Average compute 0.011253 is 3.4% of average load 0.329250 LDB: TIME 66603.5 LOAD: AVG 0.32925 MAX 0.359707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66603.5 LOAD: AVG 0.32925 MAX 0.359707 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66603.5 LOAD: AVG 0.32925 MAX 0.347133 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66603.5 LDB: =============== DONE WITH MIGRATION ================ 66603.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45868500 177.454 -268.302 -139.251 -268.302 -171.997 -240.898 -139.251 -240.898 629.381 GPRESSURE: 45868500 323.58 -35.5843 -142.257 -239.64 -90.9836 -337.828 -149.423 -279.843 489.884 PRESSAVG: 45868500 -25.1238 -60.3697 -5.25104 -60.3697 4.38678 47.1031 -5.25104 47.1031 47.5785 GPRESSAVG: 45868500 -26.3769 -59.1635 -4.80638 -58.6269 3.25717 47.0331 -4.58544 45.4215 49.1231 TIMING: 45868500 CPU: 66604.3, 0.0092243/step Wall: 66604.3, 0.00922429/step, 10.5862 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45868500 1887.3321 10395.4988 6833.7502 92.8638 -81458.0465 702.6267 0.0000 0.0000 24346.3612 -37199.6138 309.3967 -61545.9750 -37018.1450 310.4791 211.6125 240.8267 350981.8468 8.9471 8.6678 PRESSURE: 45869000 -136.203 -243.861 -237.216 -243.861 70.2687 -28.0606 -237.216 -28.0606 54.5699 GPRESSURE: 45869000 -237.31 -137.356 -77.9745 -285.039 191.645 31.0687 -212.1 -10.0095 21.1197 PRESSAVG: 45869000 13.3796 -44.7353 -8.71069 -44.7353 -6.24283 -5.60667 -8.71069 -5.60667 -31.3892 GPRESSAVG: 45869000 12.4701 -44.5616 -9.60599 -43.6317 -5.71578 -6.22093 -6.15217 -6.02181 -30.6263 TIMING: 45869000 CPU: 66608.9, 0.0092461/step Wall: 66608.9, 0.0092461/step, 10.6099 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45869000 1951.0943 10460.1116 6912.6640 92.3992 -81643.7824 723.3938 0.0000 0.0000 24409.5068 -37094.6126 310.1992 -61504.1194 -36924.4155 310.3853 -3.7881 -8.1818 349995.1685 -8.0841 -7.9573 PRESSURE: 45869500 2.87295 -121.978 -254.691 -121.978 383.554 -85.6379 -254.691 -85.6379 552.277 GPRESSURE: 45869500 74.8127 -146.597 -340.899 -98.5867 394.755 -202.62 -192.621 -161.639 621.369 PRESSAVG: 45869500 93.3338 1.66953 35.6197 1.66953 -99.3725 -0.42591 35.6197 -0.42591 15.5716 GPRESSAVG: 45869500 92.8604 2.04216 35.1509 1.51966 -99.1031 -0.825418 36.4643 -0.120467 15.7793 TIMING: 45869500 CPU: 66613.6, 0.00923318/step Wall: 66613.6, 0.00923318/step, 10.5938 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45869500 1866.0537 10301.6752 6867.3044 89.9972 -81740.7152 838.4614 0.0000 0.0000 24451.9176 -37325.3058 310.7382 -61777.2233 -37151.6949 309.3831 312.9015 363.6456 350778.1188 3.1776 3.1788 LDB: ============= START OF LOAD BALANCING ============== 66617.9 LDB: ============== END OF LOAD BALANCING =============== 66617.9 LDB: =============== DONE WITH MIGRATION ================ 66617.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66618.3 LDB: Largest compute 666 load 0.041700 is 12.7% of average load 0.328722 LDB: Average compute 0.011237 is 3.4% of average load 0.328722 LDB: TIME 66618.3 LOAD: AVG 0.328722 MAX 0.352647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66618.3 LOAD: AVG 0.328722 MAX 0.352647 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66618.3 LOAD: AVG 0.328722 MAX 0.346553 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66618.3 LDB: =============== DONE WITH MIGRATION ================ 66618.3 Info: useSync: 1 useProxySync: 0 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 65.0802 -145.359 59.3863 -145.359 79.9617 180.064 59.3863 180.064 395.718 GPRESSURE: 45870000 127.178 -134.571 -6.67432 -141.705 131.481 220.389 188.563 244.274 297.983 PRESSAVG: 45870000 45.6524 -19.4349 90.3852 -19.4349 -32.0902 36.3126 90.3852 36.3126 -8.41396 GPRESSAVG: 45870000 44.7633 -20.0073 91.3711 -20.4747 -30.2737 36.8795 91.4434 34.6311 -8.53694 TIMING: 45870000 CPU: 66618.2, 0.00931669/step Wall: 66618.2, 0.00931669/step, 10.6883 hours remaining, 3914.324219 MB of memory 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 1962.0423 10391.2943 6902.6709 84.7636 -81989.2503 804.0461 0.0000 0.0000 24203.8573 -37640.5759 307.5858 -61844.4331 -37466.2246 308.1561 180.2533 185.5475 350407.1142 1.7161 1.9842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45870000 PRESSURE: 45870500 -132.839 -451.452 9.20416 -451.452 -151.275 -333.428 9.20416 -333.428 -427.874 GPRESSURE: 45870500 -77.588 -511.42 170.588 -218.214 -180.845 -365.933 171.122 -160.07 -348.765 PRESSAVG: 45870500 48.2429 41.5686 18.3395 41.5686 -2.7383 32.9482 18.3395 32.9482 4.30386 GPRESSAVG: 45870500 49.6975 41.7093 19.6247 42.6224 -2.88635 33.6662 17.6549 32.6692 3.87334 TIMING: 45870500 CPU: 66622.8, 0.00923814/step Wall: 66622.8, 0.00923814/step, 10.5969 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45870500 1923.1340 10392.4207 6888.9440 104.5009 -81346.1650 512.1310 0.0000 0.0000 24370.4331 -37154.6013 309.7026 -61525.0344 -36984.4166 309.0503 -237.3294 -202.3992 350417.3780 16.6028 16.8948 PRESSURE: 45871000 20.4553 74.9647 -55.8589 74.9647 -193.452 -95.7801 -55.8589 -95.7801 550.529 GPRESSURE: 45871000 167.786 8.73587 -72.3996 -33.9376 -186.526 -82.6559 141.378 -41.7394 500.706 PRESSAVG: 45871000 4.46472 -35.8943 7.31872 -35.8943 16.7503 -30.3339 7.31872 -30.3339 -3.83986 GPRESSAVG: 45871000 4.67603 -36.7694 9.24154 -36.4599 15.7978 -32.9503 4.3402 -29.8625 -4.3187 TIMING: 45871000 CPU: 66627.4, 0.00916957/step Wall: 66627.4, 0.00916957/step, 10.517 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45871000 1930.0764 10412.8830 6934.9536 76.1731 -81579.4954 821.7150 0.0000 0.0000 24432.5323 -36971.1619 310.4918 -61403.6941 -36788.6089 310.2863 125.8441 160.6551 350968.5466 5.7917 5.3850 LDB: ============= START OF LOAD BALANCING ============== 66632.6 LDB: ============== END OF LOAD BALANCING =============== 66632.6 LDB: =============== DONE WITH MIGRATION ================ 66632.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66633 LDB: Largest compute 3083 load 0.042843 is 13.1% of average load 0.328151 LDB: Average compute 0.011207 is 3.4% of average load 0.328151 LDB: TIME 66633 LOAD: AVG 0.328151 MAX 0.356361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66633 LOAD: AVG 0.328151 MAX 0.356361 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66633 LOAD: AVG 0.328151 MAX 0.345927 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66633 LDB: =============== DONE WITH MIGRATION ================ 66633 Info: useSync: 1 useProxySync: 0 PRESSURE: 45871500 402.113 25.632 42.4095 25.632 -154.467 179.96 42.4095 179.96 110.046 GPRESSURE: 45871500 253.745 -56.6977 44.6629 -63.9781 12.7259 260.88 201.085 -86.5098 162.472 PRESSAVG: 45871500 -11.1181 9.07542 -6.23224 9.07542 47.6945 -17.1912 -6.23224 -17.1912 22.9663 GPRESSAVG: 45871500 -12.1125 9.922 -6.98465 9.68107 47.1269 -16.7016 -7.31004 -17.6705 22.6276 TIMING: 45871500 CPU: 66632, 0.00921887/step Wall: 66632, 0.00921887/step, 10.5723 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45871500 1905.8053 10395.0040 6877.5635 79.9527 -81292.1478 475.5062 0.0000 0.0000 24443.7569 -37114.5591 310.6344 -61558.3160 -36921.8691 310.7711 119.2307 142.9808 349289.8873 19.8476 19.2140 PRESSURE: 45872000 405.012 15.0244 291.8 15.0244 522.618 159.638 291.8 159.638 -138.443 GPRESSURE: 45872000 252.85 210.974 249.322 18.3548 518.116 44.0714 332.365 165.235 141.296 PRESSAVG: 45872000 7.97897 -15.3349 42.5639 -15.3349 31.4683 -47.1843 42.5639 -47.1843 -17.1156 GPRESSAVG: 45872000 8.80282 -16.743 44.0998 -14.1519 30.1447 -48.2572 43.5754 -47.535 -17.1794 TIMING: 45872000 CPU: 66636.6, 0.00921658/step Wall: 66636.6, 0.00921658/step, 10.5683 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45872000 1833.3101 10376.2650 6895.5985 95.5081 -81424.7932 717.7959 0.0000 0.0000 24368.3464 -37137.9692 309.6761 -61506.3156 -36955.0606 310.2180 263.0621 304.0873 350482.2506 7.4439 7.2560 PRESSURE: 45872500 -161.014 236.935 -139.624 236.935 299.687 30.6126 -139.624 30.6126 256.594 GPRESSURE: 45872500 59.1329 127.024 -239.49 211.559 203.713 50.4169 -264.967 60.856 160.32 PRESSAVG: 45872500 -31.9513 -10.5056 44.8441 -10.5056 19.1757 8.01094 44.8441 8.01094 17.8339 GPRESSAVG: 45872500 -30.3426 -7.9459 43.2832 -11.4457 18.8235 9.01359 45.0175 8.00837 17.7761 TIMING: 45872500 CPU: 66641.3, 0.00921913/step Wall: 66641.3, 0.00921913/step, 10.57 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45872500 1928.9831 10448.2456 6925.0122 88.3775 -81586.7899 775.8751 0.0000 0.0000 24387.1268 -37033.1695 309.9148 -61420.2963 -36856.5635 309.6851 131.7556 141.0553 350600.1866 1.6861 2.0857 LDB: ============= START OF LOAD BALANCING ============== 66647.4 LDB: ============== END OF LOAD BALANCING =============== 66647.4 LDB: =============== DONE WITH MIGRATION ================ 66647.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66647.8 LDB: Largest compute 282 load 0.044139 is 13.4% of average load 0.328242 LDB: Average compute 0.011184 is 3.4% of average load 0.328242 LDB: TIME 66647.8 LOAD: AVG 0.328242 MAX 0.356718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66647.8 LOAD: AVG 0.328242 MAX 0.356718 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66647.8 LOAD: AVG 0.328242 MAX 0.345718 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66647.8 LDB: =============== DONE WITH MIGRATION ================ 66647.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45873000 366.679 63.6868 110.457 63.6868 -29.8765 138.038 110.457 138.038 676.193 GPRESSURE: 45873000 368.006 -58.7704 175.391 371.79 -86.3371 118.947 138.513 163.778 745.465 PRESSAVG: 45873000 -62.3862 -10.7688 -49.4848 -10.7688 23.0339 -62.7808 -49.4848 -62.7808 -18.058 GPRESSAVG: 45873000 -63.8059 -11.3437 -47.5694 -10.2371 25.3971 -63.3609 -49.6885 -60.5876 -18.4409 TIMING: 45873000 CPU: 66645.9, 0.00922893/step Wall: 66645.9, 0.00922894/step, 10.5799 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45873000 1889.3797 10472.1201 6945.3391 92.2772 -81562.3575 834.6709 0.0000 0.0000 24588.8108 -36739.7596 312.4778 -61328.5704 -36559.7988 311.2949 337.6651 342.3782 351451.7565 -19.1368 -18.9499 PRESSURE: 45873500 417.414 449.261 62.1357 449.261 143.711 40.2611 62.1357 40.2611 540.23 GPRESSURE: 45873500 344.397 416.258 -80.7615 385.127 130.906 93.3816 176.685 -163.619 720.391 PRESSAVG: 45873500 -14.7495 22.695 45.0399 22.695 22.3825 61.6231 45.0399 61.6231 -8.72109 GPRESSAVG: 45873500 -15.277 20.5689 43.7117 21.0452 23.0836 61.6861 44.6017 61.9028 -10.344 TIMING: 45873500 CPU: 66650.5, 0.00919173/step Wall: 66650.5, 0.00919173/step, 10.536 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45873500 1886.2124 10357.5103 6922.3261 83.8708 -81480.5846 719.1318 0.0000 0.0000 24740.4903 -36771.0430 314.4054 -61511.5333 -36590.5359 311.3897 367.1182 398.5647 350087.6424 -0.3627 -0.8458 PRESSURE: 45874000 -407.757 35.3394 -84.7719 35.3394 -299.921 -97.5163 -84.7719 -97.5163 18.356 GPRESSURE: 45874000 -414.834 -60.0955 53.1356 70.3294 -294.403 -28.1156 -213.21 56.9723 142.652 PRESSAVG: 45874000 -11.4878 0.89996 -19.285 0.89996 -10.6505 83.0722 -19.285 83.0722 17.7378 GPRESSAVG: 45874000 -11.7004 2.19774 -20.6258 0.124305 -11.6465 82.1195 -18.0582 83.4479 19.0639 TIMING: 45874000 CPU: 66655.1, 0.00921451/step Wall: 66655.1, 0.00921451/step, 10.5608 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45874000 1899.7880 10468.2575 6962.9936 100.5583 -81348.0376 599.8847 0.0000 0.0000 24293.5490 -37023.0066 308.7256 -61316.5556 -36847.4063 310.3475 -229.7739 -188.8618 350583.2783 -1.4668 -1.4276 PRESSURE: 45874500 470.663 209.578 -257.844 209.578 46.7269 189.901 -257.844 189.901 -71.8256 GPRESSURE: 45874500 566.491 119.595 -252.295 311.5 -0.972885 197.507 -305.288 111.289 -97.3049 PRESSAVG: 45874500 -49.5176 25.6824 5.84381 25.6824 2.67105 21.515 5.84381 21.515 12.124 GPRESSAVG: 45874500 -48.8069 25.8397 4.51667 27.8809 1.10724 23.4801 4.43905 21.4174 10.4637 TIMING: 45874500 CPU: 66659.7, 0.00923456/step Wall: 66659.7, 0.00923456/step, 10.5825 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45874500 1878.1513 10530.1187 6967.5050 82.2857 -81805.0893 777.8678 0.0000 0.0000 24597.6516 -36971.5092 312.5902 -61569.1608 -36793.4918 310.4264 148.5214 156.0710 349674.5647 -11.5742 -12.4120 LDB: ============= START OF LOAD BALANCING ============== 66662.2 LDB: ============== END OF LOAD BALANCING =============== 66662.2 LDB: =============== DONE WITH MIGRATION ================ 66662.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66662.5 LDB: Largest compute 3084 load 0.046626 is 14.2% of average load 0.327880 LDB: Average compute 0.011230 is 3.4% of average load 0.327880 LDB: TIME 66662.5 LOAD: AVG 0.32788 MAX 0.352841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66662.5 LOAD: AVG 0.32788 MAX 0.352841 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66662.5 LOAD: AVG 0.32788 MAX 0.345463 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66662.5 LDB: =============== DONE WITH MIGRATION ================ 66662.5 Info: useSync: 1 useProxySync: 0 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 450.043 -217.578 79.3415 -217.578 -73.5892 200.728 79.3415 200.728 -131.629 GPRESSURE: 45875000 244.404 -402.788 103.355 -131.283 23.429 304.229 28.1745 181.003 33.6099 PRESSAVG: 45875000 -8.70517 -50.0121 -22.551 -50.0121 20.0083 39.27 -22.551 39.27 7.72964 GPRESSAVG: 45875000 -11.0369 -49.585 -22.6927 -51.1298 19.9509 37.8025 -22.7958 37.6656 9.13485 TIMING: 45875000 CPU: 66664.3, 0.00926895/step Wall: 66664.3, 0.00926895/step, 10.6207 hours remaining, 3914.324219 MB of memory 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 1900.0316 10562.6039 6897.7613 87.6765 -81557.8716 481.7999 0.0000 0.0000 24504.0678 -37123.9306 311.4009 -61627.9983 -36947.6727 310.7714 81.6080 100.4810 348894.4504 6.3443 6.0163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45875000 PRESSURE: 45875500 39.1935 -114.405 -72.3539 -114.405 -85.6935 -208.171 -72.3539 -208.171 -127.039 GPRESSURE: 45875500 140.272 -146.048 -175.551 -196.845 -136.115 -178.253 -136.505 -415.562 -194.527 PRESSAVG: 45875500 -1.40715 -12.2497 2.60497 -12.2497 -28.1475 28.5501 2.60497 28.5501 0.939307 GPRESSAVG: 45875500 -0.318753 -11.2695 3.13592 -11.6295 -27.6375 29.7456 3.40465 27.5405 1.11323 TIMING: 45875500 CPU: 66668.9, 0.00923846/step Wall: 66668.9, 0.00923846/step, 10.5845 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45875500 1889.4062 10427.7367 6954.7200 91.9400 -81591.1755 629.0516 0.0000 0.0000 24335.8001 -37262.5209 309.2625 -61598.3210 -37089.2301 309.9271 -57.8462 -63.4568 350142.6299 -9.5384 -8.9477 PRESSURE: 45876000 -50.712 -16.3486 222.875 -16.3486 -119.08 71.7672 222.875 71.7672 -275.022 GPRESSURE: 45876000 -1.31325 -0.473139 140.049 -220.091 -136.03 86.1319 395.719 275.098 -246.771 PRESSAVG: 45876000 -18.6547 -46.1788 -86.5636 -46.1788 -12.5087 45.4706 -86.5636 45.4706 -14.676 GPRESSAVG: 45876000 -19.3863 -46.2958 -86.1122 -50.9232 -12.7598 43.4658 -85.7937 47.5416 -15.0578 TIMING: 45876000 CPU: 66673.6, 0.00933755/step Wall: 66673.6, 0.00933755/step, 10.6967 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45876000 1860.8371 10447.8882 6942.7708 101.7686 -81318.1207 365.9727 0.0000 0.0000 24288.4729 -37310.4103 308.6611 -61598.8832 -37140.9058 308.1950 -148.2712 -128.0381 347906.4453 -15.2798 -15.7346 LDB: ============= START OF LOAD BALANCING ============== 66677 LDB: ============== END OF LOAD BALANCING =============== 66677 LDB: =============== DONE WITH MIGRATION ================ 66677 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66677.4 LDB: Largest compute 3084 load 0.043987 is 13.4% of average load 0.329367 LDB: Average compute 0.011277 is 3.4% of average load 0.329367 LDB: TIME 66677.4 LOAD: AVG 0.329367 MAX 0.35799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66677.4 LOAD: AVG 0.329367 MAX 0.35799 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66677.4 LOAD: AVG 0.329367 MAX 0.347273 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66677.4 LDB: =============== DONE WITH MIGRATION ================ 66677.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45876500 -56.1017 60.3837 -111.134 60.3837 200.902 59.398 -111.134 59.398 236.329 GPRESSURE: 45876500 49.9679 151.767 -331.324 90.0027 104.623 112.774 146.096 31.0108 258.053 PRESSAVG: 45876500 65.2325 -52.6711 6.76218 -52.6711 34.2095 70.3819 6.76218 70.3819 20.6904 GPRESSAVG: 45876500 66.1855 -52.2886 5.00805 -50.1837 35.548 71.3134 7.15639 69.2997 20.2976 TIMING: 45876500 CPU: 66678.3, 0.00929102/step Wall: 66678.3, 0.00929103/step, 10.6421 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45876500 1921.1465 10389.8382 6942.5431 85.7311 -81359.9405 545.6363 0.0000 0.0000 24153.1729 -37321.8723 306.9417 -61475.0452 -37145.4300 309.0169 127.0431 137.5480 348808.2612 40.0441 40.6770 PRESSURE: 45877000 245.168 65.478 587.993 65.478 -57.6363 -145.331 587.993 -145.331 -216.478 GPRESSURE: 45877000 181.537 -10.8372 401.013 179.567 -42.7025 -2.45534 501.022 -188.783 -175.675 PRESSAVG: 45877000 27.7448 -52.7212 26.678 -52.7212 -57.8844 -8.11953 26.678 -8.11953 -2.85611 GPRESSAVG: 45877000 26.0373 -53.6914 26.7539 -51.4348 -58.3772 -5.9904 26.9669 -8.7805 -1.99797 TIMING: 45877000 CPU: 66682.8, 0.00918452/step Wall: 66682.8, 0.00918452/step, 10.5188 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45877000 1837.7155 10419.0351 6941.2764 87.5316 -81083.6507 412.7820 0.0000 0.0000 24439.6196 -36945.6907 310.5819 -61385.3102 -36767.0205 309.7805 -9.6489 -12.2801 350604.1722 -10.9986 -11.4459 PRESSURE: 45877500 231.371 -250.974 125.476 -250.974 388.544 156.217 125.476 156.217 203.114 GPRESSURE: 45877500 289.723 -228.676 80.4494 -245.244 321.637 76.2134 73.397 230.868 289.907 PRESSAVG: 45877500 -8.532 -21.4299 -9.49813 -21.4299 -41.5702 -24.223 -9.49813 -24.223 15.5462 GPRESSAVG: 45877500 -9.05406 -22.9177 -8.12297 -20.7914 -42.3148 -26.6241 -11.5614 -24.606 17.6484 TIMING: 45877500 CPU: 66687.5, 0.00923467/step Wall: 66687.5, 0.00923467/step, 10.575 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45877500 1922.1357 10441.5859 6883.0285 93.0922 -81664.8316 704.1441 0.0000 0.0000 24286.8472 -37333.9980 308.6404 -61620.8453 -37159.1827 309.8100 274.3429 300.4225 350161.2552 -11.5186 -11.2402 LDB: ============= START OF LOAD BALANCING ============== 66691.8 LDB: ============== END OF LOAD BALANCING =============== 66691.8 LDB: =============== DONE WITH MIGRATION ================ 66691.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66692.2 LDB: Largest compute 3083 load 0.044041 is 13.4% of average load 0.328296 LDB: Average compute 0.011245 is 3.4% of average load 0.328296 LDB: TIME 66692.2 LOAD: AVG 0.328296 MAX 0.353657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66692.2 LOAD: AVG 0.328296 MAX 0.353657 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66692.2 LOAD: AVG 0.328296 MAX 0.345965 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66692.2 LDB: =============== DONE WITH MIGRATION ================ 66692.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45878000 -395.908 277.073 171.345 277.073 -823.619 -147.526 171.345 -147.526 125.398 GPRESSURE: 45878000 -437.225 211.648 176.038 203.408 -742.617 -203.286 189.882 27.1047 62.9667 PRESSAVG: 45878000 -17.5887 -53.9266 13.9069 -53.9266 21.9543 1.69085 13.9069 1.69085 1.66465 GPRESSAVG: 45878000 -17.539 -56.5868 13.7007 -57.1527 23.0153 1.89266 15.8441 0.31392 1.28627 TIMING: 45878000 CPU: 66692.1, 0.00926657/step Wall: 66692.1, 0.00926657/step, 10.6102 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45878000 1881.8251 10469.6640 6896.4176 88.0988 -81551.8521 505.8063 0.0000 0.0000 24387.9044 -37322.1358 309.9247 -61710.0402 -37143.0093 309.6393 -364.7094 -372.2920 349958.2545 2.0101 2.2542 PRESSURE: 45878500 -275.972 39.9218 -349.149 39.9218 -173.658 50.2105 -349.149 50.2105 -654.95 GPRESSURE: 45878500 -212.175 220.531 -290.339 3.27889 -308.879 63.9731 -236.734 -183.08 -570.504 PRESSAVG: 45878500 -37.6407 21.2663 -32.401 21.2663 25.9267 8.63567 -32.401 8.63567 22.5982 GPRESSAVG: 45878500 -35.546 21.8176 -29.3773 22.3536 25.5695 7.14669 -31.8351 9.11659 21.5915 TIMING: 45878500 CPU: 66696.7, 0.00925139/step Wall: 66696.7, 0.00925139/step, 10.5916 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45878500 1923.5816 10479.5834 6917.5484 74.9558 -81556.3401 443.8502 0.0000 0.0000 24603.5885 -37113.2323 312.6656 -61716.8207 -36934.8027 309.9174 -368.1934 -363.8527 349028.2689 3.6281 3.8717 PRESSURE: 45879000 -619.787 187.374 77.6877 187.374 -380.734 125.173 77.6877 125.173 -417.5 GPRESSURE: 45879000 -564.574 47.194 44.2722 42.1931 -544.283 216.407 115.953 178.998 -330.754 PRESSAVG: 45879000 -39.3115 51.3248 -30.1641 51.3248 5.26496 -23.5082 -30.1641 -23.5082 21.1298 GPRESSAVG: 45879000 -38.7203 51.9637 -30.2691 51.2096 5.3241 -25.6175 -28.4115 -24.1596 20.1953 TIMING: 45879000 CPU: 66701.3, 0.00921732/step Wall: 66701.3, 0.00921732/step, 10.5513 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45879000 1887.6133 10414.4211 6879.3746 93.0165 -80955.0430 485.5114 0.0000 0.0000 24381.1966 -36813.9096 309.8394 -61195.1062 -36640.7812 310.3380 -472.6738 -479.8705 351013.7965 -4.3056 -4.4003 LDB: ============= START OF LOAD BALANCING ============== 66706.6 LDB: ============== END OF LOAD BALANCING =============== 66706.6 LDB: =============== DONE WITH MIGRATION ================ 66706.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66706.9 LDB: Largest compute 3083 load 0.044951 is 13.7% of average load 0.327865 LDB: Average compute 0.011189 is 3.4% of average load 0.327865 LDB: TIME 66706.9 LOAD: AVG 0.327865 MAX 0.353682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66706.9 LOAD: AVG 0.327865 MAX 0.353682 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66706.9 LOAD: AVG 0.327865 MAX 0.344866 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66706.9 LDB: =============== DONE WITH MIGRATION ================ 66706.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45879500 -146.259 179.002 80.5587 179.002 -38.7077 7.75027 80.5587 7.75027 37.1081 GPRESSURE: 45879500 -66.351 85.3292 68.9728 123.874 24.4658 -144.526 -19.7077 68.2602 -17.8203 PRESSAVG: 45879500 13.5716 -40.6724 -15.1896 -40.6724 -24.6419 50.3985 -15.1896 50.3985 25.8605 GPRESSAVG: 45879500 15.1522 -39.9976 -16.9076 -38.1376 -23.3243 49.7009 -13.816 51.7584 25.4742 TIMING: 45879500 CPU: 66706, 0.00925507/step Wall: 66706, 0.00925507/step, 10.5932 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45879500 1866.7822 10444.0098 6966.7443 87.6561 -81498.5300 896.6189 0.0000 0.0000 24331.7310 -36904.9878 309.2108 -61236.7188 -36723.7866 310.6063 -49.2863 -19.9018 351865.9494 4.9301 5.7674 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 19.9574 -155.778 -32.9687 -155.778 -109.434 245.369 -32.9687 245.369 -280.15 GPRESSURE: 45880000 -71.7223 -174.942 -145.452 -80.7259 -165.906 247.616 -17.0435 233.555 -97.0302 PRESSAVG: 45880000 4.1089 12.3341 -5.97004 12.3341 43.6641 34.4647 -5.97004 34.4647 42.9027 GPRESSAVG: 45880000 3.81831 11.7247 -6.04692 10.9816 44.3579 34.0869 -7.49487 34.4157 43.3649 TIMING: 45880000 CPU: 66710.5, 0.00917176/step Wall: 66710.5, 0.00917176/step, 10.4966 hours remaining, 3914.324219 MB of memory 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 1864.5082 10475.4059 6903.7372 95.0435 -81217.4198 568.3177 0.0000 0.0000 24403.9340 -36906.4733 310.1284 -61310.4073 -36733.7062 309.9255 -123.2090 -111.5529 350903.2311 30.2253 30.5137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45880000 PRESSURE: 45880500 -98.4481 61.7189 -147.041 61.7189 -200.379 75.9902 -147.041 75.9902 283.827 GPRESSURE: 45880500 -168.01 163.783 -73.9683 50.6294 -178.79 17.4597 43.4208 -75.8457 415.688 PRESSAVG: 45880500 -59.9551 -52.6495 -9.06107 -52.6495 68.745 25.5905 -9.06107 25.5905 -2.81235 GPRESSAVG: 45880500 -59.557 -52.3355 -7.56561 -55.3469 68.8631 24.6927 -9.57217 26.1574 -2.20829 TIMING: 45880500 CPU: 66715.2, 0.00929133/step Wall: 66715.2, 0.00929133/step, 10.6321 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45880500 1884.0570 10394.1451 6897.0634 93.4996 -81383.3656 646.1521 0.0000 0.0000 24460.3925 -37008.0558 310.8459 -61468.4483 -36828.9462 309.9694 -5.0002 22.9628 350767.3231 1.9925 2.3659 LDB: ============= START OF LOAD BALANCING ============== 66721.3 LDB: ============== END OF LOAD BALANCING =============== 66721.3 LDB: =============== DONE WITH MIGRATION ================ 66721.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66721.7 LDB: Largest compute 3083 load 0.042022 is 12.8% of average load 0.329406 LDB: Average compute 0.011252 is 3.4% of average load 0.329406 LDB: TIME 66721.7 LOAD: AVG 0.329406 MAX 0.357329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66721.7 LOAD: AVG 0.329406 MAX 0.357329 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66721.7 LOAD: AVG 0.329406 MAX 0.347208 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66721.7 LDB: =============== DONE WITH MIGRATION ================ 66721.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45881000 -264.357 -278.201 94.7855 -278.201 -8.48297 -4.51356 94.7855 -4.51356 -509.132 GPRESSURE: 45881000 -233.362 -188.984 60.2015 -138.018 17.3401 189.161 18.7323 -148.921 -506.713 PRESSAVG: 45881000 -81.2657 -45.1512 -22.8889 -45.1512 42.0972 38.3923 -22.8889 38.3923 -18.452 GPRESSAVG: 45881000 -80.1051 -48.5098 -25.0191 -45.7078 43.4202 38.6553 -20.9856 37.5958 -18.9562 TIMING: 45881000 CPU: 66719.8, 0.00921539/step Wall: 66719.8, 0.00921539/step, 10.5439 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45881000 1975.2269 10438.2623 6943.4866 79.3766 -81372.3569 657.2832 0.0000 0.0000 24257.1412 -37021.5801 308.2629 -61278.7212 -36842.7024 310.1903 -260.6572 -240.9118 349181.2164 -19.2068 -18.5471 PRESSURE: 45881500 -272.253 -43.8801 441.767 -43.8801 -622.733 -98.7951 441.767 -98.7951 -1.17339 GPRESSURE: 45881500 -378.093 16.0281 360.185 -52.5292 -456.796 -292.277 383.548 73.9212 -3.2206 PRESSAVG: 45881500 -57.6645 -24.5269 -62.0242 -24.5269 58.0719 -9.46404 -62.0242 -9.46404 8.46978 GPRESSAVG: 45881500 -58.5294 -23.6277 -61.9885 -23.6394 59.5313 -9.10143 -64.2855 -6.89983 8.71063 TIMING: 45881500 CPU: 66724.4, 0.0092305/step Wall: 66724.4, 0.0092305/step, 10.5599 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45881500 1909.6176 10392.0069 6883.4612 84.8823 -81441.7128 574.8889 0.0000 0.0000 24394.9350 -37201.9208 310.0140 -61596.8559 -37017.7447 310.1860 -298.7196 -279.3697 350031.9222 2.9591 3.2375 PRESSURE: 45882000 -401.258 110.868 66.3045 110.868 -212.175 19.5236 66.3045 19.5236 -808.069 GPRESSURE: 45882000 -378.197 316.209 -53.8036 117.681 -21.8986 -113.105 120.53 160.586 -940.482 PRESSAVG: 45882000 19.601 31.9803 -25.8647 31.9803 -7.99644 65.9936 -25.8647 65.9936 30.6101 GPRESSAVG: 45882000 20.6484 31.6425 -24.9697 33.9911 -9.43764 65.3353 -23.7313 65.258 29.7538 TIMING: 45882000 CPU: 66729.1, 0.00930977/step Wall: 66729.1, 0.00930977/step, 10.6493 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45882000 1957.5426 10528.9265 6938.0064 83.0592 -81538.9721 625.1865 0.0000 0.0000 24288.7302 -37117.5208 308.6643 -61406.2509 -36944.9430 309.1720 -473.8340 -446.8590 349262.2553 14.0716 13.6549 PRESSURE: 45882500 -692.069 88.0769 334.232 88.0769 86.0744 -352.765 334.232 -352.765 -380.826 GPRESSURE: 45882500 -535.359 9.13984 223.999 -50.3839 73.2397 -389.912 99.5375 -287.559 -471.951 PRESSAVG: 45882500 7.00684 66.0925 -20.5961 66.0925 29.8593 13.2284 -20.5961 13.2284 -11.6625 GPRESSAVG: 45882500 7.13371 65.1161 -20.6241 66.2014 30.7019 12.7511 -20.2325 14.3449 -9.86953 TIMING: 45882500 CPU: 66733.7, 0.0092868/step Wall: 66733.7, 0.0092868/step, 10.6218 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45882500 1877.8370 10443.1197 6961.1244 91.5732 -81437.6940 530.5093 0.0000 0.0000 24345.1309 -37188.3995 309.3811 -61533.5304 -37015.4899 309.9993 -328.9405 -311.3570 350584.5836 8.4012 9.3220 LDB: ============= START OF LOAD BALANCING ============== 66736.2 LDB: ============== END OF LOAD BALANCING =============== 66736.2 LDB: =============== DONE WITH MIGRATION ================ 66736.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66736.5 LDB: Largest compute 3083 load 0.046470 is 14.2% of average load 0.327687 LDB: Average compute 0.011223 is 3.4% of average load 0.327687 LDB: TIME 66736.5 LOAD: AVG 0.327687 MAX 0.348488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66736.5 LOAD: AVG 0.327687 MAX 0.348488 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66736.5 LOAD: AVG 0.327687 MAX 0.345436 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66736.5 LDB: =============== DONE WITH MIGRATION ================ 66736.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45883000 -7.02624 -39.4737 -30.8202 -39.4737 -356.437 -131.756 -30.8202 -131.756 455.489 GPRESSURE: 45883000 -39.789 -176.027 59.1545 -169.661 -215.584 -69.2773 -77.8433 -4.81429 378.602 PRESSAVG: 45883000 -62.3415 -32.0902 -106.872 -32.0902 17.8979 50.9768 -106.872 50.9768 -0.185248 GPRESSAVG: 45883000 -61.9439 -32.4724 -104.922 -32.6359 17.6479 52.0507 -109.012 48.9849 0.102062 TIMING: 45883000 CPU: 66738.3, 0.00924461/step Wall: 66738.3, 0.00924461/step, 10.5722 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45883000 1898.8836 10567.7804 6933.5743 81.7312 -81488.5411 615.6169 0.0000 0.0000 24378.1580 -37012.7967 309.8008 -61390.9547 -36841.9887 309.4786 30.6752 41.0765 350444.1490 -14.8763 -14.7313 PRESSURE: 45883500 -427.886 -167.35 31.5358 -167.35 27.1122 102.913 31.5358 102.913 377.94 GPRESSURE: 45883500 -475.387 204.77 35.8575 -175.307 226.221 127.213 -52.7333 213.817 311.32 PRESSAVG: 45883500 -14.3913 -32.2857 -35.8962 -32.2857 -51.5393 7.9409 -35.8962 7.9409 11.8864 GPRESSAVG: 45883500 -14.0959 -31.934 -37.4281 -30.3606 -51.0858 7.61235 -37.2208 8.16866 12.7636 TIMING: 45883500 CPU: 66742.9, 0.00921371/step Wall: 66742.9, 0.00921371/step, 10.5356 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45883500 1873.1014 10549.0836 6917.8012 103.5831 -81224.2894 537.1893 0.0000 0.0000 24406.4033 -36837.1276 310.1597 -61243.5309 -36670.4139 311.0062 -7.6115 20.7179 350816.7329 -18.0147 -17.4727 PRESSURE: 45884000 -476.948 4.91528 -573.961 4.91528 -400.21 -159.3 -573.961 -159.3 -165.448 GPRESSURE: 45884000 -450.699 -95.8104 -616.202 140.116 -363.658 -154.929 -378.704 -3.93203 -229.336 PRESSAVG: 45884000 -54.9729 -15.1126 7.18483 -15.1126 20.2409 1.81095 7.18483 1.81095 22.5523 GPRESSAVG: 45884000 -56.2521 -16.1344 9.31816 -14.5211 20.2578 1.71737 6.47844 2.21138 22.2047 TIMING: 45884000 CPU: 66747.6, 0.00924334/step Wall: 66747.6, 0.00924334/step, 10.5682 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45884000 1916.2656 10579.7498 6919.0583 82.3810 -81394.0168 502.2214 0.0000 0.0000 24378.5297 -37015.8109 309.8055 -61394.3406 -36844.6282 310.9118 -347.5352 -347.8977 350202.3202 -4.0599 -4.5965 LDB: ============= START OF LOAD BALANCING ============== 66751 LDB: ============== END OF LOAD BALANCING =============== 66751 LDB: =============== DONE WITH MIGRATION ================ 66751 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66751.3 LDB: Largest compute 1316 load 0.042559 is 13.0% of average load 0.328095 LDB: Average compute 0.011253 is 3.4% of average load 0.328095 LDB: TIME 66751.3 LOAD: AVG 0.328095 MAX 0.357297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66751.3 LOAD: AVG 0.328095 MAX 0.357297 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66751.3 LOAD: AVG 0.328095 MAX 0.345316 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66751.3 LDB: =============== DONE WITH MIGRATION ================ 66751.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45884500 -297.538 65.3857 151.109 65.3857 32.8067 161.282 151.109 161.282 264.408 GPRESSURE: 45884500 -196.266 -74.3913 73.2905 155.589 -10.9804 187.416 92.1417 138.742 283.096 PRESSAVG: 45884500 20.3327 -40.7451 -38.7726 -40.7451 -29.3004 15.6644 -38.7726 15.6644 -3.16625 GPRESSAVG: 45884500 19.4425 -39.6237 -40.2906 -39.7581 -27.4759 14.2186 -38.1497 15.7073 -1.87317 TIMING: 45884500 CPU: 66752.2, 0.00924744/step Wall: 66752.2, 0.00924744/step, 10.5716 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45884500 1951.7669 10515.8864 6922.5075 80.2563 -81464.4330 572.4300 0.0000 0.0000 24446.3474 -36975.2385 310.6674 -61421.5859 -36797.3014 310.8250 -0.1079 25.2832 349423.7481 -4.0446 -3.3022 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 636.571 -228.864 -167.298 -228.864 -78.6491 -93.8711 -167.298 -93.8711 -269.067 GPRESSURE: 45885000 535.93 -224.442 -91.4717 -301.902 -72.4731 -69.6628 -201.683 69.0287 -117.223 PRESSAVG: 45885000 24.7098 -1.75525 -22.4718 -1.75525 -13.2412 14.8057 -22.4718 14.8057 -14.6549 GPRESSAVG: 45885000 25.8214 -2.62574 -21.9059 -1.58648 -13.9973 13.1479 -23.627 15.0727 -14.1471 TIMING: 45885000 CPU: 66756.8, 0.00920882/step Wall: 66756.8, 0.00920882/step, 10.5262 hours remaining, 3914.324219 MB of memory 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 1931.8745 10435.7598 6883.8392 92.1625 -81657.6576 697.8118 0.0000 0.0000 24430.2963 -37185.9133 310.4634 -61616.2097 -37005.3197 310.1431 96.2849 115.4113 349858.1682 -1.0621 -0.7744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45885000 PRESSURE: 45885500 -71.4444 -4.63868 39.5068 -4.63868 297.995 157.402 39.5068 157.402 567.34 GPRESSURE: 45885500 0.955264 -36.7642 9.57762 -0.748779 335.426 172.414 128.401 126.744 533.713 PRESSAVG: 45885500 -23.9463 24.3914 14.1292 24.3914 -0.679272 84.9502 14.1292 84.9502 -28.3793 GPRESSAVG: 45885500 -25.9417 25.4689 13.2924 24.8381 0.209379 84.2557 15.1133 84.4268 -27.7155 TIMING: 45885500 CPU: 66761.4, 0.00924516/step Wall: 66761.4, 0.00924516/step, 10.5664 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45885500 1880.6181 10445.2831 6857.3133 87.4187 -81558.0154 886.9889 0.0000 0.0000 24387.6863 -37012.7071 309.9219 -61400.3934 -36832.3952 310.6796 264.6302 290.0313 349541.6545 -17.6683 -17.8159 LDB: ============= START OF LOAD BALANCING ============== 66765.7 LDB: ============== END OF LOAD BALANCING =============== 66765.7 LDB: =============== DONE WITH MIGRATION ================ 66765.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66766.1 LDB: Largest compute 3083 load 0.046905 is 14.3% of average load 0.327870 LDB: Average compute 0.011245 is 3.4% of average load 0.327870 LDB: TIME 66766.1 LOAD: AVG 0.32787 MAX 0.360545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66766.1 LOAD: AVG 0.32787 MAX 0.360545 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66766.1 LOAD: AVG 0.32787 MAX 0.34567 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66766.1 LDB: =============== DONE WITH MIGRATION ================ 66766.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45886000 -384.42 -309.007 64.5811 -309.007 -846.04 -196.252 64.5811 -196.252 -459.441 GPRESSURE: 45886000 -405.414 -335.406 -56.6652 -311.312 -674.267 -131.178 217.136 -211.539 -497.972 PRESSAVG: 45886000 -12.8175 -20.0192 29.2779 -20.0192 -44.8566 12.5278 29.2779 12.5278 7.12486 GPRESSAVG: 45886000 -12.4631 -20.4305 30.6306 -21.8095 -45.3692 14.7051 28.8658 12.9693 4.92487 TIMING: 45886000 CPU: 66766.1, 0.00927704/step Wall: 66766.1, 0.00927704/step, 10.6016 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45886000 1935.7037 10379.9906 6874.4658 93.2405 -81028.9800 321.1076 0.0000 0.0000 24387.8837 -37036.5881 309.9244 -61424.4718 -36857.1443 309.3173 -563.3004 -525.8846 351620.6167 -16.8497 -17.6358 PRESSURE: 45886500 -614.609 -103.327 -59.0996 -103.327 -421 192.241 -59.0996 192.241 -3.18218 GPRESSURE: 45886500 -639.12 -42.8731 -219.989 3.00657 -442.651 146.779 40.4982 -55.9167 94.4061 PRESSAVG: 45886500 53.4986 -12.4491 -7.26709 -12.4491 -37.3546 49.5955 -7.26709 49.5955 -15.9098 GPRESSAVG: 45886500 53.0234 -10.638 -8.99758 -12.4612 -37.6457 49.2989 -4.48995 50.2488 -15.0218 TIMING: 45886500 CPU: 66770.7, 0.00925982/step Wall: 66770.7, 0.00925982/step, 10.5806 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45886500 1952.9559 10371.9524 6876.8176 94.4694 -81314.1760 598.3642 0.0000 0.0000 24292.7171 -37126.8993 308.7150 -61419.6164 -36962.9974 310.6950 -346.2635 -329.1216 350480.7985 0.0781 0.1186 PRESSURE: 45887000 -337.072 62.7656 -61.2094 62.7656 -335.649 -77.5476 -61.2094 -77.5476 -894.993 GPRESSURE: 45887000 -276.416 230.124 -78.8751 70.5939 -309.502 89.2922 -61.0385 34.8496 -909.2 PRESSAVG: 45887000 46.5692 10.7685 -44.0898 10.7685 -57.9349 14.4008 -44.0898 14.4008 -24.9901 GPRESSAVG: 45887000 45.4451 11.4894 -43.301 11.3484 -56.3115 14.746 -43.9737 14.7332 -25.0697 TIMING: 45887000 CPU: 66775.3, 0.00924728/step Wall: 66775.3, 0.00924728/step, 10.565 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45887000 1880.1247 10393.4887 6923.7984 90.1409 -81448.2855 463.2484 0.0000 0.0000 24346.3504 -37351.1340 309.3966 -61697.4844 -37176.7368 309.6846 -522.5713 -498.3728 349790.8999 -12.1186 -11.9787 LDB: ============= START OF LOAD BALANCING ============== 66780.5 LDB: ============== END OF LOAD BALANCING =============== 66780.5 LDB: =============== DONE WITH MIGRATION ================ 66780.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66780.9 LDB: Largest compute 1316 load 0.043032 is 13.1% of average load 0.328555 LDB: Average compute 0.011241 is 3.4% of average load 0.328555 LDB: TIME 66780.9 LOAD: AVG 0.328555 MAX 0.352663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66780.9 LOAD: AVG 0.328555 MAX 0.352663 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66780.9 LOAD: AVG 0.328555 MAX 0.346234 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66780.9 LDB: =============== DONE WITH MIGRATION ================ 66780.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45887500 -31.7598 -252.54 -149.153 -252.54 272.013 204.622 -149.153 204.622 -351.612 GPRESSURE: 45887500 50.4992 -336.497 -131.544 -146.34 285.942 83.8691 -47.9205 107.641 -476.629 PRESSAVG: 45887500 -2.63269 -22.6112 -19.2218 -22.6112 -11.6799 -26.1968 -19.2218 -26.1968 -17.6824 GPRESSAVG: 45887500 -2.3423 -21.6106 -19.5219 -25.0186 -12.369 -26.2284 -20.794 -24.9445 -18.326 TIMING: 45887500 CPU: 66780, 0.00930532/step Wall: 66780, 0.00930532/step, 10.63 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45887500 1882.2230 10495.2266 6883.2404 99.7331 -81620.8684 549.3569 0.0000 0.0000 24634.1191 -37076.9694 313.0536 -61711.0885 -36898.4882 309.9145 -37.1196 -46.7292 348982.9727 -10.6650 -11.0124 PRESSURE: 45888000 358.877 -37.425 35.9518 -37.425 169.993 107.29 35.9518 107.29 403.477 GPRESSURE: 45888000 578.322 -149.355 125.304 -34.6608 149.699 8.16344 -90.9458 202.391 272.754 PRESSAVG: 45888000 9.86715 60.3946 -41.2851 60.3946 -43.5569 -21.6213 -41.2851 -21.6213 -4.66124 GPRESSAVG: 45888000 10.0132 57.6364 -42.1027 62.1738 -44.9094 -21.4162 -40.8834 -21.3559 -5.30754 TIMING: 45888000 CPU: 66784.6, 0.00932252/step Wall: 66784.6, 0.00932252/step, 10.6484 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45888000 1901.4352 10473.9134 6846.9107 91.3799 -81504.9260 596.6023 0.0000 0.0000 24433.9967 -37160.6878 310.5104 -61594.6845 -36979.8029 310.2471 310.7825 333.5918 349782.7763 -12.7837 -13.4013 PRESSURE: 45888500 293.283 -352.45 -262.137 -352.45 520.645 -239.076 -262.137 -239.076 611.865 GPRESSURE: 45888500 288.894 -317.887 -290.06 -334.803 493.71 -219.333 -226.358 -232.531 689.832 PRESSAVG: 45888500 44.6468 7.13815 11.8333 7.13815 -72.784 10.2095 11.8333 10.2095 -0.186391 GPRESSAVG: 45888500 44.3432 8.51281 12.5654 3.71916 -72.273 10.4936 11.0333 10.8372 -0.186776 TIMING: 45888500 CPU: 66789.2, 0.00923978/step Wall: 66789.2, 0.00923978/step, 10.5526 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45888500 1888.1110 10280.7443 6881.5239 88.6755 -81806.9843 1037.4230 0.0000 0.0000 24586.4691 -37044.0375 312.4480 -61630.5066 -36868.1722 309.7688 475.2647 490.8122 349431.7180 -9.4412 -9.3722 LDB: ============= START OF LOAD BALANCING ============== 66795.4 LDB: ============== END OF LOAD BALANCING =============== 66795.4 LDB: =============== DONE WITH MIGRATION ================ 66795.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66795.8 LDB: Largest compute 3083 load 0.043756 is 13.4% of average load 0.327679 LDB: Average compute 0.011238 is 3.4% of average load 0.327679 LDB: TIME 66795.8 LOAD: AVG 0.327679 MAX 0.353525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66795.8 LOAD: AVG 0.327679 MAX 0.353525 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66795.8 LOAD: AVG 0.327679 MAX 0.344196 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66795.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66795.8 PRESSURE: 45889000 -57.3123 -127.553 163.423 -127.553 -605.164 46.0253 163.423 46.0253 -181.591 GPRESSURE: 45889000 -169.435 -362.099 221.57 -174.474 -485.002 27.8471 78.0516 109.624 -159.403 PRESSAVG: 45889000 45.4694 -41.125 -43.7337 -41.125 -16.4005 23.1619 -43.7337 23.1619 4.14995 GPRESSAVG: 45889000 43.133 -40.5646 -43.9427 -41.1448 -18.2049 21.9696 -43.0626 19.44 3.83477 TIMING: 45889000 CPU: 66793.9, 0.00924068/step Wall: 66793.9, 0.00924068/step, 10.5523 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45889000 1907.5426 10286.4226 6831.9619 92.4451 -81347.7497 472.1337 0.0000 0.0000 24295.0537 -37462.1901 308.7447 -61757.2439 -37297.6471 309.7677 -281.3555 -271.2802 350977.0184 11.0729 9.5876 PRESSURE: 45889500 185.228 236.13 -210.254 236.13 235.987 333.257 -210.254 333.257 -7.91031 GPRESSURE: 45889500 227.12 118.149 -203.221 208.266 202.386 232.34 -129.034 305.823 44.2835 PRESSAVG: 45889500 -6.18188 35.5954 -72.3355 35.5954 6.77472 -19.293 -72.3355 -19.293 10.0952 GPRESSAVG: 45889500 -5.1923 35.8277 -73.3499 34.4035 6.25877 -18.0138 -73.9363 -17.9189 9.59809 TIMING: 45889500 CPU: 66798.5, 0.00927626/step Wall: 66798.5, 0.00927626/step, 10.5917 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45889500 1927.4274 10425.9934 6844.0503 95.2735 -81601.3389 644.2713 0.0000 0.0000 24209.4525 -37454.8706 307.6569 -61664.3231 -37272.9562 308.9256 137.7685 157.9299 349516.5515 3.5627 3.5549 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 -55.0635 129.179 274.139 129.179 -444.229 -265.167 274.139 -265.167 -53.5348 GPRESSURE: 45890000 -91.6292 -31.858 155.259 260.068 -367.203 -196.171 176.117 -133.708 -52.2816 PRESSAVG: 45890000 -20.2522 -2.94847 -42.7651 -2.94847 31.6073 31.4513 -42.7651 31.4513 -6.165 GPRESSAVG: 45890000 -19.2028 -4.10356 -42.7496 -1.41754 31.4186 31.1109 -43.8639 28.8029 -7.18735 TIMING: 45890000 CPU: 66803.1, 0.00928958/step Wall: 66803.1, 0.00928958/step, 10.6056 hours remaining, 3914.324219 MB of memory 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 1884.6979 10527.7290 6889.0341 87.4998 -81646.7761 791.7859 0.0000 0.0000 24377.8695 -37088.1599 309.7971 -61466.0294 -36907.7362 309.6402 -184.2756 -170.3712 350741.4107 1.7300 1.6761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45890000 PRESSURE: 45890500 -243.059 -239.851 -96.2274 -239.851 -425.685 -31.2284 -96.2274 -31.2284 -1250.98 GPRESSURE: 45890500 -239.447 -340.183 -45.7948 -148.953 -685.643 -55.8089 -244.407 32.2691 -957.136 PRESSAVG: 45890500 -1.627 -1.10687 -11.002 -1.10687 -29.8952 30.8771 -11.002 30.8771 1.48088 GPRESSAVG: 45890500 -1.27461 -2.661 -11.6613 -0.321007 -29.8565 28.9018 -10.2458 33.3272 2.80481 TIMING: 45890500 CPU: 66807.8, 0.00931194/step Wall: 66807.8, 0.00931194/step, 10.6298 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45890500 1907.2369 10549.2932 6883.6007 97.2415 -81227.6005 394.9256 0.0000 0.0000 24509.1812 -36886.1215 311.4659 -61395.3026 -36719.4462 311.4005 -639.9080 -627.4085 350834.4656 -10.0138 -9.4421 LDB: ============= START OF LOAD BALANCING ============== 66810.3 LDB: ============== END OF LOAD BALANCING =============== 66810.3 LDB: =============== DONE WITH MIGRATION ================ 66810.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66810.6 LDB: Largest compute 1316 load 0.042637 is 13.0% of average load 0.327777 LDB: Average compute 0.011206 is 3.4% of average load 0.327777 LDB: TIME 66810.6 LOAD: AVG 0.327777 MAX 0.355708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66810.6 LOAD: AVG 0.327777 MAX 0.355708 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66810.6 LOAD: AVG 0.327777 MAX 0.345599 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66810.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66810.7 PRESSURE: 45891000 92.7012 42.8829 127.485 42.8829 -190.315 -180.431 127.485 -180.431 258.873 GPRESSURE: 45891000 72.7399 72.1699 166.039 -117.254 -139.761 -261.944 193.93 6.38001 234.007 PRESSAVG: 45891000 72.8798 -57.9451 40.5991 -57.9451 23.9507 14.7794 40.5991 14.7794 2.11261 GPRESSAVG: 45891000 73.3413 -59.1467 39.8393 -56.7298 25.2209 16.1006 41.7004 16.1954 1.13772 TIMING: 45891000 CPU: 66812.4, 0.00926519/step Wall: 66812.4, 0.00926519/step, 10.5752 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45891000 1880.3075 10380.0121 6889.6199 86.6530 -81403.0495 483.6457 0.0000 0.0000 24552.1217 -37130.6896 312.0116 -61682.8113 -36947.6617 311.0803 53.7530 55.6619 349985.3811 32.9810 33.2333 PRESSURE: 45891500 430.123 92.9801 6.35331 92.9801 -32.3583 -337.447 6.35331 -337.447 465.298 GPRESSURE: 45891500 461.543 127.024 -103.657 -14.5887 -4.47734 -243.827 -56.9813 -397.441 495.373 PRESSAVG: 45891500 -8.43196 -14.7808 97.3578 -14.7808 18.6632 -28.8822 97.3578 -28.8822 -17.5969 GPRESSAVG: 45891500 -8.82473 -13.7362 97.7954 -15.3759 18.4917 -28.3936 96.4354 -28.5379 -18.4381 TIMING: 45891500 CPU: 66817.1, 0.00925717/step Wall: 66817.1, 0.00925718/step, 10.5648 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45891500 1855.7110 10410.1622 6866.0326 89.2266 -81695.3383 732.0419 0.0000 0.0000 24442.7874 -37299.3766 310.6221 -61742.1640 -37120.3201 310.0265 287.6874 317.4797 349547.8401 -2.4552 -2.9237 PRESSURE: 45892000 -292.259 15.8102 -316.055 15.8102 -58.0927 -63.3305 -316.055 -63.3305 89.8871 GPRESSURE: 45892000 -243.874 176.116 -296.306 97.9423 121.564 -67.9871 -231.939 -145.912 -106.587 PRESSAVG: 45892000 -24.9664 11.9144 59.8284 11.9144 3.0392 -37.4753 59.8284 -37.4753 7.77054 GPRESSAVG: 45892000 -24.6201 12.9878 58.7945 14.0998 1.95661 -37.4541 58.1907 -37.5455 10.054 TIMING: 45892000 CPU: 66821.7, 0.009293/step Wall: 66821.7, 0.009293/step, 10.6043 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45892000 1848.2187 10463.9526 6868.9945 86.4406 -81079.3867 362.2556 0.0000 0.0000 24347.9816 -37101.5429 309.4173 -61449.5245 -36919.7703 308.5341 -86.8216 -76.2993 350647.8377 -4.7189 -4.2031 LDB: ============= START OF LOAD BALANCING ============== 66825.1 LDB: ============== END OF LOAD BALANCING =============== 66825.1 LDB: =============== DONE WITH MIGRATION ================ 66825.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66825.5 LDB: Largest compute 238 load 0.042571 is 13.0% of average load 0.327968 LDB: Average compute 0.011226 is 3.4% of average load 0.327968 LDB: TIME 66825.5 LOAD: AVG 0.327968 MAX 0.35362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66825.5 LOAD: AVG 0.327968 MAX 0.35362 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66825.5 LOAD: AVG 0.327968 MAX 0.345701 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66825.5 LDB: =============== DONE WITH MIGRATION ================ 66825.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45892500 -210.679 -33.3586 303.355 -33.3586 -205.063 -99.4965 303.355 -99.4965 -122.407 GPRESSURE: 45892500 -126.946 -99.5556 135.34 153.751 -229.3 -32.235 303.818 76.6574 -98.5234 PRESSAVG: 45892500 -23.84 33.5972 48.043 33.5972 -35.8798 -19.0948 48.043 -19.0948 9.21706 GPRESSAVG: 45892500 -25.3481 33.3161 47.7715 32.3994 -36.782 -18.9099 49.4682 -16.9118 11.2308 TIMING: 45892500 CPU: 66826.3, 0.00928041/step Wall: 66826.3, 0.00928041/step, 10.5887 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45892500 1936.2801 10429.7197 6877.5821 96.0110 -81369.9291 517.9482 0.0000 0.0000 24568.6102 -36943.7778 312.2211 -61512.3880 -36765.8228 310.3514 -179.3828 -151.5898 349949.2374 -16.8342 -16.9664 PRESSURE: 45893000 576.176 104.707 92.4736 104.707 316.871 7.59579 92.4736 7.59579 640.694 GPRESSURE: 45893000 569.211 -51.4938 162.294 155.874 353.857 13.5341 191.805 56.2766 715.849 PRESSAVG: 45893000 -14.7458 8.94085 -0.885492 8.94085 -16.2066 33.823 -0.885492 33.823 22.6438 GPRESSAVG: 45893000 -13.3056 7.07103 -0.24706 10.1854 -16.219 35.5693 -1.56934 32.7345 20.9888 TIMING: 45893000 CPU: 66830.9, 0.00918473/step Wall: 66830.9, 0.00918473/step, 10.4782 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45893000 1812.1909 10577.9932 6885.7132 94.3324 -81828.3720 919.8296 0.0000 0.0000 24406.2577 -37132.0549 310.1579 -61538.3126 -36956.7770 310.8136 511.2472 546.3060 350151.2063 -2.7696 -2.8453 PRESSURE: 45893500 -260.872 84.9123 -101.605 84.9123 45.5873 -6.75433 -101.605 -6.75433 -30.4782 GPRESSURE: 45893500 -153.436 106.956 -63.2113 89.9494 69.5379 -25.2864 -161.683 -11.3546 -101.708 PRESSAVG: 45893500 -1.23386 -40.6559 53.0698 -40.6559 24.5548 3.37862 53.0698 3.37862 -4.07322 GPRESSAVG: 45893500 -1.68191 -39.9371 54.598 -39.9516 23.769 3.62357 51.5403 5.69817 -3.40597 TIMING: 45893500 CPU: 66835.6, 0.00923683/step Wall: 66835.6, 0.00923683/step, 10.5364 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45893500 1871.1181 10505.5050 6904.2247 87.6298 -81803.3764 703.4780 0.0000 0.0000 24543.0062 -37188.4144 311.8957 -61731.4207 -37009.1728 310.7871 -81.9211 -61.8689 349049.8640 6.4159 6.2271 LDB: ============= START OF LOAD BALANCING ============== 66839.9 LDB: ============== END OF LOAD BALANCING =============== 66839.9 LDB: =============== DONE WITH MIGRATION ================ 66839.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66840.2 LDB: Largest compute 454 load 0.043703 is 13.3% of average load 0.328621 LDB: Average compute 0.011250 is 3.4% of average load 0.328621 LDB: TIME 66840.2 LOAD: AVG 0.328621 MAX 0.354239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66840.2 LOAD: AVG 0.328621 MAX 0.354239 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66840.2 LOAD: AVG 0.328621 MAX 0.346037 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66840.2 LDB: =============== DONE WITH MIGRATION ================ 66840.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45894000 9.26376 235.269 -31.993 235.269 -446.193 100.566 -31.993 100.566 -284.73 GPRESSURE: 45894000 -41.7441 221.952 -125.634 152.26 -412.609 128.29 -34.1222 -28.1393 -182.823 PRESSAVG: 45894000 -33.0817 -13.2324 20.6953 -13.2324 -5.82973 -39.5563 20.6953 -39.5563 5.96312 GPRESSAVG: 45894000 -36.0999 -11.589 19.5743 -12.5328 -7.64041 -38.0303 21.6285 -37.542 7.47663 TIMING: 45894000 CPU: 66840.2, 0.00925166/step Wall: 66840.2, 0.00925166/step, 10.552 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45894000 1926.1529 10528.5379 6910.2255 85.2393 -81494.9051 539.3338 0.0000 0.0000 24503.5177 -37001.8979 311.3939 -61505.4156 -36818.7123 311.2123 -240.5531 -212.3923 349841.6174 -10.9828 -12.0879 PRESSURE: 45894500 -17.8517 -240.715 -14.6976 -240.715 85.3362 88.1992 -14.6976 88.1992 -88.8355 GPRESSURE: 45894500 -137.546 -239.681 -46.1575 -179.261 185.738 48.3065 24.6496 4.58444 -26.3517 PRESSAVG: 45894500 -94.9552 -3.57448 -15.3974 -3.57448 3.59355 15.9755 -15.3974 15.9755 3.99322 GPRESSAVG: 45894500 -96.9696 -4.65234 -15.1121 -2.58654 5.39298 16.4064 -15.7974 15.2446 3.6512 TIMING: 45894500 CPU: 66844.8, 0.00927553/step Wall: 66844.8, 0.00927553/step, 10.578 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45894500 1930.1404 10520.6125 6857.1186 95.4103 -81135.3692 440.7087 0.0000 0.0000 24281.6742 -37009.7045 308.5747 -61291.3787 -36836.1483 311.2079 -7.1170 7.2800 349557.4064 -29.1228 -29.3085 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 86.3742 -66.5791 -348.845 -66.5791 -124.212 36.0758 -348.845 36.0758 -332.421 GPRESSURE: 45895000 107.482 55.0025 -256.52 -27.8708 -66.7936 71.2678 -279.639 -44.0413 -287.566 PRESSAVG: 45895000 -20.1864 7.33425 22.2949 7.33425 39.4845 -31.2383 22.2949 -31.2383 -9.94838 GPRESSAVG: 45895000 -19.1722 6.04628 24.8295 9.27112 39.2326 -29.2822 23.0433 -30.0704 -8.70989 TIMING: 45895000 CPU: 66849.4, 0.00923979/step Wall: 66849.4, 0.00923979/step, 10.5359 hours remaining, 3914.324219 MB of memory 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 1955.0197 10432.8702 6910.7221 84.3006 -81443.6835 683.6551 0.0000 0.0000 24312.0591 -37065.0566 308.9608 -61377.1157 -36890.8950 310.4195 -123.4195 -82.2924 349243.2021 3.1166 3.7835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45895000 LDB: ============= START OF LOAD BALANCING ============== 66854.7 LDB: ============== END OF LOAD BALANCING =============== 66854.7 LDB: =============== DONE WITH MIGRATION ================ 66854.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66855.1 LDB: Largest compute 3084 load 0.044503 is 13.5% of average load 0.328616 LDB: Average compute 0.011254 is 3.4% of average load 0.328616 LDB: TIME 66855.1 LOAD: AVG 0.328616 MAX 0.355276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66855.1 LOAD: AVG 0.328616 MAX 0.355276 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66855.1 LOAD: AVG 0.328616 MAX 0.34633 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66855.1 LDB: =============== DONE WITH MIGRATION ================ 66855.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45895500 -380.786 -234.107 -366.595 -234.107 606.631 -204.233 -366.595 -204.233 -164.509 GPRESSURE: 45895500 -280.764 -180.575 -268.347 -120.663 480.219 -124.531 -332.647 -19.0133 -106.715 PRESSAVG: 45895500 -8.39657 -53.2055 -57.2545 -53.2055 -22.6963 2.1933 -57.2545 2.1933 16.5089 GPRESSAVG: 45895500 -8.76261 -53.4323 -59.5771 -52.9607 -22.8372 2.29194 -56.0406 1.10769 17.1959 TIMING: 45895500 CPU: 66854.1, 0.00935195/step Wall: 66854.1, 0.00935195/step, 10.6625 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45895500 1962.8709 10548.8403 6947.9100 82.7498 -81673.3475 645.9410 0.0000 0.0000 24242.2690 -37242.7664 308.0739 -61485.0355 -37071.2660 309.8033 20.4452 30.9134 349078.8190 -4.8613 -4.8013 PRESSURE: 45896000 -561.448 4.039 322.397 4.039 -883.618 487.328 322.397 487.328 -627.387 GPRESSURE: 45896000 -585.883 141.683 263.401 17.4526 -738.606 370.147 459.375 289.108 -634.949 PRESSAVG: 45896000 42.3822 -99.276 -17.2227 -99.276 4.92442 30.9936 -17.2227 30.9936 -3.20789 GPRESSAVG: 45896000 42.8915 -100.506 -20.5405 -100.526 3.77857 31.4241 -15.9347 31.126 -3.88217 TIMING: 45896000 CPU: 66858.7, 0.00923909/step Wall: 66858.7, 0.00923909/step, 10.5326 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45896000 1910.2336 10472.0476 6888.3145 91.3046 -81488.4372 473.4696 0.0000 0.0000 24456.2454 -37196.8220 310.7931 -61653.0674 -37012.2663 310.2718 -690.8176 -653.1459 349880.8201 14.6996 14.2626 PRESSURE: 45896500 337.128 69.6716 -236.55 69.6716 176.458 -443.601 -236.55 -443.601 64.7789 GPRESSURE: 45896500 364.705 -26.9181 -223.417 -58.6973 244.089 -423.618 -243.91 -327.071 104.265 PRESSAVG: 45896500 -13.5857 -39.7698 -40.8594 -39.7698 -7.13961 39.6995 -40.8594 39.6995 14.6 GPRESSAVG: 45896500 -13.5796 -40.3382 -39.6104 -39.6987 -7.42357 39.5976 -41.7652 40.7246 14.8597 TIMING: 45896500 CPU: 66863.4, 0.00928561/step Wall: 66863.4, 0.00928561/step, 10.5843 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45896500 1848.4535 10491.3830 6835.6903 78.2796 -81700.0149 686.9757 0.0000 0.0000 24414.9404 -37344.2924 310.2682 -61759.2328 -37167.8521 310.0550 192.7885 237.6865 347792.5557 -2.0418 -2.0478 LDB: ============= START OF LOAD BALANCING ============== 66869.6 LDB: ============== END OF LOAD BALANCING =============== 66869.6 LDB: =============== DONE WITH MIGRATION ================ 66869.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66870 LDB: Largest compute 454 load 0.043343 is 13.1% of average load 0.329725 LDB: Average compute 0.011291 is 3.4% of average load 0.329725 LDB: TIME 66870 LOAD: AVG 0.329725 MAX 0.358253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66870 LOAD: AVG 0.329725 MAX 0.358253 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66870 LOAD: AVG 0.329725 MAX 0.347635 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66870 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66870 PRESSURE: 45897000 512.721 -71.3367 -376.476 -71.3367 187.418 56.5226 -376.476 56.5226 627.169 GPRESSURE: 45897000 501.553 -35.7724 -235.399 -125.361 261.195 114.564 -31.9415 96.2311 577.939 PRESSAVG: 45897000 -33.6157 -12.7746 9.50473 -12.7746 45.2372 10.576 9.50473 10.576 20.2766 GPRESSAVG: 45897000 -34.487 -13.0178 6.62375 -11.3756 44.4951 11.919 10.5239 9.28268 20.305 TIMING: 45897000 CPU: 66868.1, 0.00942465/step Wall: 66868.1, 0.00942465/step, 10.7415 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45897000 1890.6100 10525.8315 6891.9289 76.4747 -81488.5591 513.9438 0.0000 0.0000 24539.3489 -37050.4213 311.8492 -61589.7702 -36865.5304 310.8269 442.4361 446.8955 348151.9706 10.6327 10.1044 PRESSURE: 45897500 -328.569 -27.8045 -173.505 -27.8045 -43.6785 -400.92 -173.505 -400.92 -279.722 GPRESSURE: 45897500 -421.527 171.035 -124.315 -113.637 -21.4168 -426.254 -218.932 -235.023 -199.536 PRESSAVG: 45897500 39.6544 1.41456 -16.1788 1.41456 6.10542 -6.12059 -16.1788 -6.12059 8.83778 GPRESSAVG: 45897500 39.7605 3.67736 -15.2861 -0.101569 5.75508 -7.56484 -15.14 -5.67801 8.0387 TIMING: 45897500 CPU: 66872.7, 0.00919843/step Wall: 66872.7, 0.00919843/step, 10.4824 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45897500 1862.8950 10347.2964 6863.4333 84.7182 -81404.1367 478.0054 0.0000 0.0000 24397.3096 -37370.4789 310.0442 -61767.7884 -37182.5052 310.3081 -217.3232 -214.1602 349263.7945 18.1992 17.8514 PRESSURE: 45898000 150.313 44.0346 387.842 44.0346 377.064 55.5517 387.842 55.5517 -452.157 GPRESSURE: 45898000 305.401 42.2763 394.692 39.0383 274.315 89.6594 264.763 -19.3764 -408.106 PRESSAVG: 45898000 -11.3751 -6.30704 -24.8503 -6.30704 32.6668 29.0638 -24.8503 29.0638 -38.8024 GPRESSAVG: 45898000 -11.6612 -5.92356 -24.9326 -5.11205 31.558 30.4261 -24.6035 28.7486 -38.4246 TIMING: 45898000 CPU: 66877.3, 0.0092123/step Wall: 66877.3, 0.0092123/step, 10.4969 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45898000 1867.5246 10389.5958 6924.2076 76.8076 -81788.8115 682.2260 0.0000 0.0000 24348.9106 -37499.5393 309.4291 -61848.4500 -37321.7762 309.0199 25.0732 57.2036 347428.4035 -5.8369 -6.1759 PRESSURE: 45898500 -806.231 -70.7569 144.972 -70.7569 -544.392 211.358 144.972 211.358 48.7659 GPRESSURE: 45898500 -689.307 -7.49017 108.855 62.0472 -630.322 327.705 241.737 176.558 27.1585 PRESSAVG: 45898500 48.405 -4.91878 -26.4543 -4.91878 -24.953 13.2836 -26.4543 13.2836 11.4298 GPRESSAVG: 45898500 49.1004 -6.49279 -24.9345 -5.3122 -23.7895 12.4267 -26.045 14.0139 10.6089 TIMING: 45898500 CPU: 66881.9, 0.00923682/step Wall: 66881.9, 0.00923682/step, 10.5236 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45898500 1945.5268 10499.9882 6985.5273 83.8927 -81373.2406 466.6771 0.0000 0.0000 24334.5886 -37057.0399 309.2471 -61391.6285 -36873.9903 309.2621 -433.9522 -430.8235 350004.1184 11.6273 11.9733 LDB: ============= START OF LOAD BALANCING ============== 66884.4 LDB: ============== END OF LOAD BALANCING =============== 66884.4 LDB: =============== DONE WITH MIGRATION ================ 66884.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66884.7 LDB: Largest compute 3084 load 0.045840 is 14.0% of average load 0.327817 LDB: Average compute 0.011240 is 3.4% of average load 0.327817 LDB: TIME 66884.7 LOAD: AVG 0.327817 MAX 0.354822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66884.8 LOAD: AVG 0.327817 MAX 0.354822 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66884.8 LOAD: AVG 0.327817 MAX 0.345541 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66884.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66884.8 PRESSURE: 45899000 -10.2694 70.8819 8.72545 70.8819 -270.108 -376.37 8.72545 -376.37 -229.714 GPRESSURE: 45899000 -32.8851 163.629 133.5 -61.7551 -182.414 -301.143 -139.961 -357 -229.255 PRESSAVG: 45899000 39.8834 40.642 -56.0078 40.642 29.1913 28.7261 -56.0078 28.7261 -24.8886 GPRESSAVG: 45899000 38.7249 42.4637 -57.2437 40.5148 27.9468 29.2966 -58.1255 30.0825 -23.2885 TIMING: 45899000 CPU: 66886.5, 0.00922096/step Wall: 66886.5, 0.00922096/step, 10.5042 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45899000 1928.7603 10544.6383 6983.6534 86.1847 -81848.9570 717.1913 0.0000 0.0000 24406.2438 -37182.2853 310.1577 -61588.5291 -37004.9548 310.0962 -170.0304 -148.1847 348105.4719 14.7287 14.4611 PRESSURE: 45899500 -52.931 386.599 667.346 386.599 -299.381 22.386 667.346 22.386 124.241 GPRESSURE: 45899500 -4.13352 316.236 651.492 322.187 -262.327 101.227 561.776 0.68141 120.09 PRESSAVG: 45899500 -19.8685 -15.3801 37.5293 -15.3801 45.254 15.2879 37.5293 15.2879 8.18802 GPRESSAVG: 45899500 -18.6519 -16.2814 37.8165 -15.6629 44.1671 14.2015 38.7457 13.9276 9.23133 TIMING: 45899500 CPU: 66891.2, 0.00924984/step Wall: 66891.2, 0.00924984/step, 10.5358 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45899500 1924.0598 10469.0007 6924.6694 83.1795 -81544.6090 486.7282 0.0000 0.0000 24514.8472 -37142.1242 311.5379 -61656.9714 -36951.7384 310.4459 -76.0236 -48.7901 349042.1937 11.1911 11.5822 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 228.498 111.198 -459.54 111.198 -218.303 -214.82 -459.54 -214.82 -410.293 GPRESSURE: 45900000 266.74 127.03 -549.882 -41.1504 -120.706 -169.376 -365.043 -141.442 -468.629 PRESSAVG: 45900000 75.9652 15.3995 3.45081 15.3995 -78.1592 -44.0899 3.45081 -44.0899 -17.4985 GPRESSAVG: 45900000 74.6113 17.4565 4.47826 14.6005 -78.5024 -44.6536 4.83982 -43.2295 -17.6918 TIMING: 45900000 CPU: 66895.8, 0.00923068/step Wall: 66895.8, 0.00923068/step, 10.5127 hours remaining, 3914.324219 MB of memory 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 1916.2984 10442.9847 6944.1885 88.7017 -81272.1978 458.0583 0.0000 0.0000 24446.1841 -36975.7822 310.6653 -61421.9663 -36807.6654 310.2520 -133.3660 -107.5314 350450.0206 -6.5642 -7.1943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45900000 LDB: ============= START OF LOAD BALANCING ============== 66899.2 LDB: ============== END OF LOAD BALANCING =============== 66899.2 LDB: =============== DONE WITH MIGRATION ================ 66899.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66899.5 LDB: Largest compute 454 load 0.043593 is 13.2% of average load 0.330737 LDB: Average compute 0.011290 is 3.4% of average load 0.330737 LDB: TIME 66899.5 LOAD: AVG 0.330737 MAX 0.351323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66899.5 LOAD: AVG 0.330737 MAX 0.351323 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66899.5 LOAD: AVG 0.330737 MAX 0.348521 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66899.5 LDB: =============== DONE WITH MIGRATION ================ 66899.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45900500 -123.165 -135.619 -119.047 -135.619 -281.412 113.37 -119.047 113.37 812.675 GPRESSURE: 45900500 -128.931 -259.288 -113.169 -64.4691 -102.62 -74.0161 -29.8365 48.8091 739.96 PRESSAVG: 45900500 8.92623 48.7158 -42.332 48.7158 20.6061 40.4707 -42.332 40.4707 7.32804 GPRESSAVG: 45900500 7.89221 46.9852 -43.1579 48.7219 22.6622 41.5593 -43.1182 40.1489 5.22829 TIMING: 45900500 CPU: 66900.4, 0.0092754/step Wall: 66900.4, 0.0092754/step, 10.5624 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45900500 1972.6021 10604.5652 6937.0152 83.7663 -81449.6924 545.0421 0.0000 0.0000 24373.1867 -36933.5147 309.7376 -61306.7015 -36752.9374 310.8799 136.0328 169.4700 349490.0342 12.2868 11.9276 PRESSURE: 45901000 10.6367 -12.8098 -228.811 -12.8098 -537.872 -19.9842 -228.811 -19.9842 -76.7368 GPRESSURE: 45901000 87.5464 113.832 -179.939 -95.7685 -513.541 -260.212 -305.896 -8.05235 -155.235 PRESSAVG: 45901000 29.6931 -32.2917 -65.6548 -32.2917 -7.50179 24.8641 -65.6548 24.8641 -9.78703 GPRESSAVG: 45901000 27.4098 -32.0205 -64.592 -32.7456 -7.16839 22.9157 -65.6503 26.5776 -9.27457 TIMING: 45901000 CPU: 66905, 0.00921308/step Wall: 66905, 0.00921308/step, 10.4901 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45901000 1914.5629 10427.6646 6948.9760 103.7269 -81376.6005 436.9511 0.0000 0.0000 24338.1501 -37206.5689 309.2924 -61544.7190 -37034.8915 310.4463 -201.3241 -193.7430 350285.6037 4.1348 3.6556 PRESSURE: 45901500 740.681 -91.5982 254.952 -91.5982 320.502 319.248 254.952 319.248 472.697 GPRESSURE: 45901500 699.345 53.2739 224.114 -30.6436 477.298 294.345 373.258 198.996 347.299 PRESSAVG: 45901500 -10.2068 -29.7161 0.507573 -29.7161 26.2342 -40.298 0.507573 -40.298 -6.36862 GPRESSAVG: 45901500 -11.1312 -30.0735 -0.282902 -31.6266 25.5675 -40.064 2.4787 -39.2935 -7.30321 TIMING: 45901500 CPU: 66909.6, 0.00921528/step Wall: 66909.6, 0.00921529/step, 10.4913 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45901500 1945.3481 10473.8716 6963.1301 100.5803 -81584.4544 598.0729 0.0000 0.0000 24519.3021 -36984.1492 311.5945 -61503.4513 -36802.6206 311.1619 511.2934 507.9808 347698.4238 3.2196 2.3777 LDB: ============= START OF LOAD BALANCING ============== 66913.9 LDB: ============== END OF LOAD BALANCING =============== 66913.9 LDB: =============== DONE WITH MIGRATION ================ 66913.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66914.3 LDB: Largest compute 3084 load 0.043868 is 13.3% of average load 0.329726 LDB: Average compute 0.011293 is 3.4% of average load 0.329726 LDB: TIME 66914.3 LOAD: AVG 0.329726 MAX 0.351018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66914.3 LOAD: AVG 0.329726 MAX 0.351018 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66914.3 LOAD: AVG 0.329726 MAX 0.347444 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66914.3 LDB: =============== DONE WITH MIGRATION ================ 66914.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45902000 320.601 258.282 86.176 258.282 431.911 193.771 86.176 193.771 -507.197 GPRESSURE: 45902000 307.628 299.672 203.121 205.061 456.472 164.31 16.0685 346.866 -416.161 PRESSAVG: 45902000 3.01505 -24.2021 -22.7203 -24.2021 1.0496 -37.668 -22.7203 -37.668 4.30453 GPRESSAVG: 45902000 3.07927 -25.2303 -20.578 -22.7034 1.13302 -35.699 -22.8603 -38.1064 3.20315 TIMING: 45902000 CPU: 66914.2, 0.00921902/step Wall: 66914.2, 0.00921902/step, 10.4943 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45902000 1887.3036 10489.6327 6952.0669 93.4162 -81560.6228 731.3080 0.0000 0.0000 24419.5673 -36987.3282 310.3270 -61406.8955 -36809.6945 311.3412 81.7715 115.9797 348951.6877 2.7897 2.4718 PRESSURE: 45902500 -106.983 150.835 -4.29566 150.835 -351.454 306.33 -4.29566 306.33 -549.128 GPRESSURE: 45902500 -123.294 174.446 -219.646 174.44 -166.178 373.722 150.135 151.998 -631.763 PRESSAVG: 45902500 -42.4564 -70.7659 -8.06809 -70.7659 6.90152 8.69748 -8.06809 8.69748 3.86598 GPRESSAVG: 45902500 -43.4145 -70.8527 -8.98402 -70.1774 6.21245 8.02318 -8.19502 9.04432 3.08539 TIMING: 45902500 CPU: 66918.8, 0.00921478/step Wall: 66918.8, 0.00921479/step, 10.4882 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45902500 1924.4891 10534.6535 6948.6584 80.9112 -81370.5770 419.4137 0.0000 0.0000 24360.2978 -37102.1532 309.5738 -61462.4510 -36925.5322 309.6325 -335.8553 -307.0781 349595.4723 -10.5630 -11.3722 PRESSURE: 45903000 -652.809 -174.667 4.67506 -174.667 -469.577 -89.4603 4.67506 -89.4603 506.423 GPRESSURE: 45903000 -720.862 -173.42 84.3349 -209.422 -310.344 -85.4442 -3.78499 47.0335 461.876 PRESSAVG: 45903000 -98.286 -82.5554 -6.78305 -82.5554 66.8666 -64.8758 -6.78305 -64.8758 5.99592 GPRESSAVG: 45903000 -98.8639 -83.1992 -6.73092 -82.3372 64.8364 -65.5054 -6.29493 -63.844 6.35618 TIMING: 45903000 CPU: 66923.5, 0.00922516/step Wall: 66923.5, 0.00922516/step, 10.4987 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45903000 1928.0204 10443.0619 6880.7322 96.9308 -81374.3790 468.7596 0.0000 0.0000 24329.3862 -37227.4879 309.1810 -61556.8742 -37051.6790 309.7363 -205.3212 -189.7765 349513.4961 -8.4745 -9.2238 LDB: ============= START OF LOAD BALANCING ============== 66928.7 LDB: ============== END OF LOAD BALANCING =============== 66928.7 LDB: =============== DONE WITH MIGRATION ================ 66928.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66929 LDB: Largest compute 3084 load 0.042366 is 12.8% of average load 0.330082 LDB: Average compute 0.011272 is 3.4% of average load 0.330082 LDB: TIME 66929.1 LOAD: AVG 0.330082 MAX 0.35408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66929.1 LOAD: AVG 0.330082 MAX 0.35408 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66929.1 LOAD: AVG 0.330082 MAX 0.348035 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66929.1 LDB: =============== DONE WITH MIGRATION ================ 66929.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45903500 153.268 171.459 192.313 171.459 438.036 44.3664 192.313 44.3664 113.654 GPRESSURE: 45903500 47.1371 72.5459 76.0413 137.892 557.035 150.032 135.603 164.906 179.522 PRESSAVG: 45903500 9.28147 -79.9806 20.3086 -79.9806 -8.37369 -17.159 20.3086 -17.159 8.6987 GPRESSAVG: 45903500 8.89557 -79.873 22.0362 -78.3801 -7.82063 -18.0298 21.5045 -16.4437 12.4524 TIMING: 45903500 CPU: 66928.1, 0.00925548/step Wall: 66928.1, 0.00925548/step, 10.532 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45903500 1867.6914 10431.8361 6879.9685 102.2669 -81377.4763 404.1273 0.0000 0.0000 24378.0708 -37313.5153 309.7997 -61691.5861 -37139.4309 309.4814 234.9863 261.2312 349111.8936 3.2022 4.5091 PRESSURE: 45904000 -249.955 -98.7514 33.4563 -98.7514 -52.1252 -189.883 33.4563 -189.883 543.718 GPRESSURE: 45904000 -209.186 -185.768 186.528 -78.8473 36.7036 -170.032 -45.4654 -77.676 487.571 PRESSAVG: 45904000 65.0371 -56.5048 -44.2062 -56.5048 -1.28742 -57.2729 -44.2062 -57.2729 -14.9402 GPRESSAVG: 45904000 66.0736 -56.271 -43.797 -54.9274 -1.6377 -56.3955 -46.9597 -57.3192 -15.6133 TIMING: 45904000 CPU: 66932.7, 0.00920738/step Wall: 66932.7, 0.00920738/step, 10.476 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45904000 1954.7433 10346.4456 6953.5376 97.4897 -81530.9936 488.8593 0.0000 0.0000 24336.1995 -37353.7186 309.2676 -61689.9181 -37176.3141 309.4208 80.5456 105.0295 349512.1688 16.2698 16.2742 PRESSURE: 45904500 -556.378 12.1151 -184.841 12.1151 -160.31 -56.1611 -184.841 -56.1611 17.2367 GPRESSURE: 45904500 -423.633 -40.9167 -188.057 -110.734 -172.961 -57.0565 -317.757 -85.9995 5.43602 PRESSAVG: 45904500 -2.47452 12.3211 -3.75449 12.3211 15.3757 -54.2538 -3.75449 -54.2538 1.06509 GPRESSAVG: 45904500 -2.87683 11.5756 -2.47739 10.6467 15.695 -54.852 -5.60645 -53.7274 -0.467673 TIMING: 45904500 CPU: 66937.3, 0.00923822/step Wall: 66937.3, 0.00923822/step, 10.5098 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45904500 1908.5200 10423.3219 6949.5302 97.4762 -81634.6603 695.9651 0.0000 0.0000 24343.3465 -37216.5004 309.3584 -61559.8470 -37040.9244 308.7560 -233.1506 -197.0529 350562.1730 4.6554 4.1168 LDB: ============= START OF LOAD BALANCING ============== 66943.5 LDB: ============== END OF LOAD BALANCING =============== 66943.5 LDB: =============== DONE WITH MIGRATION ================ 66943.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66943.8 LDB: Largest compute 3084 load 0.043679 is 13.3% of average load 0.328252 LDB: Average compute 0.011233 is 3.4% of average load 0.328252 LDB: TIME 66943.8 LOAD: AVG 0.328252 MAX 0.354458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66943.8 LOAD: AVG 0.328252 MAX 0.354458 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66943.8 LOAD: AVG 0.328252 MAX 0.345861 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66943.8 LDB: =============== DONE WITH MIGRATION ================ 66943.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45905000 WRITING COORDINATES TO RESTART FILE AT STEP 45905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45905000 -276.448 -36.534 0.973146 -36.534 -483.526 -68.3243 0.973146 -68.3243 -359.37 GPRESSURE: 45905000 -223.872 -47.368 -55.9648 20.3183 -481.3 56.4905 -98.0079 -91.1495 -345.144 PRESSAVG: 45905000 20.005 -8.87367 17.8016 -8.87367 -18.0459 -32.4677 17.8016 -32.4677 -14.1799 GPRESSAVG: 45905000 18.9401 -8.3809 17.3736 -9.06095 -18.0035 -34.0668 18.0876 -32.8808 -14.7289 TIMING: 45905000 CPU: 66942, 0.00930869/step Wall: 66942, 0.00930869/step, 10.5886 hours remaining, 3914.324219 MB of memory 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 1901.6441 10540.3399 6894.1646 99.7282 -81231.3054 365.4825 0.0000 0.0000 24336.1226 -37093.8235 309.2666 -61429.9461 -36920.4611 310.0922 -373.1148 -350.1051 350770.3434 -4.0736 -4.5974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45905000 PRESSURE: 45905500 -76.2338 127.408 277.754 127.408 -210.457 -36.5257 277.754 -36.5257 -115.325 GPRESSURE: 45905500 -5.01836 79.2202 285.05 251.078 -168.291 29.7036 237.254 -36.712 -149.554 PRESSAVG: 45905500 -14.4848 42.4154 -20.6876 42.4154 -4.81947 9.40264 -20.6876 9.40264 25.5048 GPRESSAVG: 45905500 -14.8095 42.7088 -21.6188 42.9116 -4.61061 7.57102 -18.8832 9.77074 27.0048 TIMING: 45905500 CPU: 66946.5, 0.00918924/step Wall: 66946.5, 0.00918924/step, 10.4515 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45905500 1938.0656 10516.2901 6946.2669 89.3705 -81690.5619 682.5745 0.0000 0.0000 24300.8532 -37217.1411 308.8184 -61517.9943 -37045.1131 310.2440 -134.0049 -107.6210 348385.8961 2.0669 2.5282 PRESSURE: 45906000 -127.887 -216.493 -220.346 -216.493 -309.778 -404.464 -220.346 -404.464 674.313 GPRESSURE: 45906000 -47.7305 -166.066 -271.914 -197.203 -233.888 -202.916 -213.549 -233.786 607.204 PRESSAVG: 45906000 20.6525 -2.42913 -67.1179 -2.42913 -47.889 -53.145 -67.1179 -53.145 14.8551 GPRESSAVG: 45906000 21.9966 -0.754146 -66.0585 -1.16534 -48.9605 -51.7681 -65.3937 -52.4344 13.8794 TIMING: 45906000 CPU: 66951.1, 0.00919309/step Wall: 66951.1, 0.00919309/step, 10.4546 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45906000 1946.5685 10524.1930 6942.5588 86.3868 -81164.8760 344.2726 0.0000 0.0000 24219.3121 -37101.5841 307.7822 -61320.8962 -36927.4107 310.1177 78.8824 108.5284 348118.1157 -4.1271 -4.3615 PRESSURE: 45906500 -280.855 217.385 -117.363 217.385 -5.08434 -192.717 -117.363 -192.717 201.115 GPRESSURE: 45906500 -316.994 159.312 -87.9258 248.84 -30.5577 -113.03 -95.0197 -152.408 230.494 PRESSAVG: 45906500 -38.159 19.0722 -22.8366 19.0722 7.43123 -68.5208 -22.8366 -68.5208 18.3451 GPRESSAVG: 45906500 -37.1742 20.2614 -22.6622 18.6862 5.2404 -68.08 -24.2378 -65.834 18.7945 TIMING: 45906500 CPU: 66955.8, 0.00924787/step Wall: 66955.8, 0.00924786/step, 10.5156 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45906500 1932.1705 10458.6632 6860.1450 88.7768 -81154.5069 426.1449 0.0000 0.0000 24298.3855 -37090.2209 308.7870 -61388.6064 -36916.0851 310.3653 -28.2749 -39.0192 349685.0722 -4.1276 -4.3798 LDB: ============= START OF LOAD BALANCING ============== 66958.2 LDB: ============== END OF LOAD BALANCING =============== 66958.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66958.2 LDB: ============= START OF LOAD BALANCING ============== 66958.6 LDB: Largest compute 454 load 0.042718 is 13.0% of average load 0.328851 LDB: Average compute 0.011254 is 3.4% of average load 0.328851 LDB: TIME 66958.6 LOAD: AVG 0.328851 MAX 0.357763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66958.6 LOAD: AVG 0.328851 MAX 0.357763 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66958.6 LOAD: AVG 0.328851 MAX 0.3464 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66958.6 LDB: =============== DONE WITH MIGRATION ================ 66958.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45907000 -132.842 150.078 -311.982 150.078 70.3211 -130.388 -311.982 -130.388 48.8242 GPRESSURE: 45907000 -126.497 104.645 -292.019 211.067 95.164 82.8322 -216.07 -296.75 40.5588 PRESSAVG: 45907000 -26.7975 60.8259 50.4174 60.8259 13.2336 -24.9023 50.4174 -24.9023 6.04104 GPRESSAVG: 45907000 -26.7149 60.8077 49.0905 61.7413 12.9251 -24.8793 51.183 -28.3557 3.57871 TIMING: 45907000 CPU: 66960.4, 0.00921654/step Wall: 66960.4, 0.00921654/step, 10.4787 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45907000 1930.6767 10327.1739 6914.4569 96.4252 -81584.0794 624.7572 0.0000 0.0000 24224.6124 -37465.9772 307.8495 -61690.5896 -37286.5983 310.0034 -4.5657 3.0754 347735.4254 -2.5076 -3.4037 PRESSURE: 45907500 -361.085 101.826 -65.8091 101.826 -484.614 2.18295 -65.8091 2.18295 -1005.54 GPRESSURE: 45907500 -478.16 42.0043 -50.2915 222.043 -422.589 -58.6625 -164.803 37.5145 -892.535 PRESSAVG: 45907500 -82.4125 -3.23264 -19.2463 -3.23264 51.1395 -19.0699 -19.2463 -19.0699 -4.17079 GPRESSAVG: 45907500 -81.232 -3.97648 -19.5637 -4.0953 52.301 -21.0164 -18.5215 -17.1298 -4.34669 TIMING: 45907500 CPU: 66965, 0.00916712/step Wall: 66965, 0.00916712/step, 10.4212 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45907500 1946.3312 10298.0324 6952.5611 92.2384 -81254.9224 406.5668 0.0000 0.0000 24223.1217 -37336.0707 307.8306 -61559.1924 -37162.5962 308.7226 -617.0794 -597.7613 350597.5270 -11.8146 -11.0926 PRESSURE: 45908000 -232.197 215.79 -61.0552 215.79 101.91 -287.064 -61.0552 -287.064 421.554 GPRESSURE: 45908000 -54.8808 247.627 -105.897 360.615 26.5652 -324.061 84.0752 -179.427 407.77 PRESSAVG: 45908000 -5.31467 67.7186 30.2679 67.7186 19.8798 -44.1956 30.2679 -44.1956 23.4158 GPRESSAVG: 45908000 -5.84985 67.8844 31.4443 66.7861 18.4819 -45.3271 29.111 -44.7172 22.6358 TIMING: 45908000 CPU: 66969.6, 0.0092093/step Wall: 66969.6, 0.00920929/step, 10.4679 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45908000 1888.9263 10527.0212 6915.2519 84.2003 -81418.0477 598.3076 0.0000 0.0000 24025.6924 -37378.6481 305.3216 -61404.3405 -37206.6259 309.9393 97.0891 126.4849 349821.6360 12.6603 11.7560 LDB: ============= START OF LOAD BALANCING ============== 66972.9 LDB: ============== END OF LOAD BALANCING =============== 66972.9 LDB: =============== DONE WITH MIGRATION ================ 66972.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66973.3 LDB: Largest compute 454 load 0.043007 is 13.1% of average load 0.328702 LDB: Average compute 0.011253 is 3.4% of average load 0.328702 LDB: TIME 66973.3 LOAD: AVG 0.328702 MAX 0.353854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66973.3 LOAD: AVG 0.328702 MAX 0.353854 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66973.3 LOAD: AVG 0.328702 MAX 0.346154 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66973.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66973.3 PRESSURE: 45908500 -377.027 -119.627 -146.346 -119.627 163.619 -138.359 -146.346 -138.359 -149.754 GPRESSURE: 45908500 -430.533 -118.651 -30.2838 -54.5655 132.495 -59.1224 14.9328 -436.535 -64.6268 PRESSAVG: 45908500 -72.1844 -19.1396 -7.69178 -19.1396 70.2734 -45.4067 -7.69178 -45.4067 -34.957 GPRESSAVG: 45908500 -74.0864 -19.794 -8.47024 -18.9584 71.535 -44.3727 -6.18548 -47.1046 -34.2507 TIMING: 45908500 CPU: 66974.2, 0.00917186/step Wall: 66974.2, 0.00917186/step, 10.4241 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45908500 1883.7067 10408.6129 6895.2171 94.0686 -81272.2982 407.0055 0.0000 0.0000 24476.1644 -37107.5231 311.0463 -61583.6875 -36929.6680 309.4221 -121.0542 -120.8881 349846.0120 -12.2893 -12.2674 PRESSURE: 45909000 505.731 148.3 -76.9308 148.3 115.128 157.909 -76.9308 157.909 -8.69183 GPRESSURE: 45909000 648.711 116.787 6.85557 153.645 -49.866 -62.548 -63.4159 94.4245 13.7861 PRESSAVG: 45909000 -18.4717 -15.6583 -32.6157 -15.6583 -3.38669 -2.9599 -32.6157 -2.9599 52.5083 GPRESSAVG: 45909000 -17.3867 -17.7656 -32.4148 -17.4319 -3.5689 -3.73953 -32.7814 -0.894419 52.7318 TIMING: 45909000 CPU: 66978.7, 0.00916447/step Wall: 66978.7, 0.00916447/step, 10.4144 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45909000 1926.5956 10451.5511 6882.4723 81.4268 -81396.4156 660.4439 0.0000 0.0000 24331.4112 -37062.5148 309.2067 -61393.9259 -36884.7238 309.5704 204.0556 204.2105 349051.7863 10.2166 10.5921 PRESSURE: 45909500 351.779 37.8913 -9.63419 37.8913 -107.682 315.37 -9.63419 315.37 183.539 GPRESSURE: 45909500 375.439 60.9011 27.558 -217.335 -63.2077 268.874 -163.185 316.072 186.581 PRESSAVG: 45909500 15.5175 -37.914 -1.72603 -37.914 -6.75663 -54.7189 -1.72603 -54.7189 -19.9417 GPRESSAVG: 45909500 16.6154 -39.2256 -1.36801 -37.0526 -7.31313 -55.434 -3.2974 -53.1441 -19.5308 TIMING: 45909500 CPU: 66983.3, 0.00919885/step Wall: 66983.3, 0.00919885/step, 10.4522 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45909500 1885.6174 10443.7590 6894.2547 76.9532 -81554.7956 599.4115 0.0000 0.0000 24392.0894 -37262.7105 309.9778 -61654.7999 -37080.0684 309.3563 142.5453 166.2709 349093.0137 -3.7270 -3.4095 LDB: ============= START OF LOAD BALANCING ============== 66987.6 LDB: ============== END OF LOAD BALANCING =============== 66987.6 LDB: =============== DONE WITH MIGRATION ================ 66987.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66988 LDB: Largest compute 3084 load 0.042673 is 13.0% of average load 0.329000 LDB: Average compute 0.011226 is 3.4% of average load 0.329000 LDB: TIME 66988 LOAD: AVG 0.329 MAX 0.35248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 66988 LOAD: AVG 0.329 MAX 0.35248 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 66988 LOAD: AVG 0.329 MAX 0.346358 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 66988 LDB: =============== DONE WITH MIGRATION ================ 66988 Info: useSync: 1 useProxySync: 0 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 628.659 157.145 184.116 157.145 723.301 -82.7204 184.116 -82.7204 270.651 GPRESSURE: 45910000 540.489 172.942 151.281 -33.3048 753.736 -211.26 83.198 -61.4872 393.103 PRESSAVG: 45910000 -56.5568 -33.1111 -13.1792 -33.1111 31.738 -51.2779 -13.1792 -51.2779 -11.1592 GPRESSAVG: 45910000 -56.5043 -31.7482 -14.0947 -35.559 32.2151 -51.1233 -12.7078 -51.4401 -10.4708 TIMING: 45910000 CPU: 66988, 0.00926221/step Wall: 66988, 0.00926221/step, 10.5229 hours remaining, 3914.324219 MB of memory 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 1832.8436 10420.4747 6950.4190 86.8517 -81318.3591 609.4272 0.0000 0.0000 24273.5268 -37144.8161 308.4711 -61418.3429 -36967.6876 309.2492 540.8704 562.4424 350295.6137 -11.9927 -11.5867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45910000 PRESSURE: 45910500 859.121 131.58 -230.681 131.58 168.592 -73.2178 -230.681 -73.2178 339.16 GPRESSURE: 45910500 959.852 34.7137 -224.348 189.629 181.274 9.56512 -247.813 82.7279 295.184 PRESSAVG: 45910500 9.59288 -2.36722 -31.9818 -2.36722 55.012 8.07304 -31.9818 8.07304 7.13385 GPRESSAVG: 45910500 10.557 -2.02747 -32.6408 -1.13137 55.0682 9.18072 -31.1449 9.03379 6.42513 TIMING: 45910500 CPU: 66992.6, 0.00918981/step Wall: 66992.6, 0.00918981/step, 10.4394 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45910500 1824.9319 10416.0404 6934.5987 81.8809 -81304.1123 754.5341 0.0000 0.0000 24468.1706 -36823.9557 310.9447 -61292.1263 -36646.9915 310.4545 455.6242 478.7699 350071.2743 23.9129 24.0168 PRESSURE: 45911000 87.0628 -331.953 -301.075 -331.953 -163.84 -481.358 -301.075 -481.358 -298.092 GPRESSURE: 45911000 -101.944 -146.81 -248.783 -267.746 -42.5368 -391.298 -395.054 -101.274 -121.82 PRESSAVG: 45911000 -17.5411 16.5091 -20.0684 16.5091 10.8351 -26.3813 -20.0684 -26.3813 12.9003 GPRESSAVG: 45911000 -18.8426 16.2487 -20.6879 16.1812 12.1915 -24.9794 -20.1809 -27.0897 13.142 TIMING: 45911000 CPU: 66997.2, 0.0091819/step Wall: 66997.2, 0.0091819/step, 10.4291 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45911000 1928.3922 10532.5127 6899.5331 104.4913 -81370.4093 574.1512 0.0000 0.0000 24418.9921 -36912.3366 310.3197 -61331.3287 -36733.1793 311.1960 -124.9567 -88.7669 350804.4794 2.0648 2.1637 LDB: ============= START OF LOAD BALANCING ============== 67002.4 LDB: ============== END OF LOAD BALANCING =============== 67002.4 LDB: =============== DONE WITH MIGRATION ================ 67002.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67002.8 LDB: Largest compute 454 load 0.046332 is 14.1% of average load 0.328270 LDB: Average compute 0.011276 is 3.4% of average load 0.328270 LDB: TIME 67002.8 LOAD: AVG 0.32827 MAX 0.35874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67002.8 LOAD: AVG 0.32827 MAX 0.35874 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67002.8 LOAD: AVG 0.32827 MAX 0.345722 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67002.8 LDB: =============== DONE WITH MIGRATION ================ 67002.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45911500 196.861 196.034 -159.387 196.034 -8.23148 76.808 -159.387 76.808 54 GPRESSURE: 45911500 261.596 104.852 -230.191 67.2747 -23.9565 183.859 -175.34 10.2989 41.819 PRESSAVG: 45911500 19.3542 -69.8595 2.20674 -69.8595 56.1378 -22.3283 2.20674 -22.3283 2.23985 GPRESSAVG: 45911500 20.3563 -70.8199 2.74854 -70.8088 54.8687 -21.1555 1.49932 -23.0676 2.69172 TIMING: 45911500 CPU: 67001.8, 0.00923927/step Wall: 67001.8, 0.00923927/step, 10.493 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45911500 1917.4920 10441.3001 6897.3298 88.3558 -81246.7190 419.4554 0.0000 0.0000 24530.5688 -36952.2170 311.7377 -61482.7858 -36769.9360 311.3111 80.8764 93.1527 349694.9917 25.9106 25.9723 PRESSURE: 45912000 -27.3538 -131.743 22.4626 -131.743 735.663 286.919 22.4626 286.919 375.037 GPRESSURE: 45912000 30.4682 -37.023 220.178 13.2081 729.774 352.542 -209.962 82.8185 349.722 PRESSAVG: 45912000 -10.3604 -42.6713 -1.89142 -42.6713 19.9314 -11.3504 -1.89142 -11.3504 12.3706 GPRESSAVG: 45912000 -9.81856 -43.3184 -0.217661 -42.7086 18.6103 -9.87674 -3.43332 -11.0876 12.5457 TIMING: 45912000 CPU: 67006.4, 0.00921612/step Wall: 67006.4, 0.00921612/step, 10.4654 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45912000 1882.4603 10496.7383 6889.4659 86.2759 -81326.4252 580.7688 0.0000 0.0000 24541.8822 -36848.8337 311.8814 -61390.7159 -36664.5652 311.0870 361.1153 369.9883 350006.3674 7.3139 7.1125 PRESSURE: 45912500 158.788 -2.23038 -596.005 -2.23038 288.123 -305.634 -596.005 -305.634 -317.032 GPRESSURE: 45912500 339.485 -48.2251 -523.741 -77.9753 351.691 -245.77 -399.59 -309.604 -440.506 PRESSAVG: 45912500 0.437853 58.4617 -54.9745 58.4617 19.4424 27.5674 -54.9745 27.5674 -16.6741 GPRESSAVG: 45912500 -0.0607678 57.4024 -55.2518 58.0411 18.941 26.3667 -51.7323 28.5851 -17.9164 TIMING: 45912500 CPU: 67011, 0.00918618/step Wall: 67011, 0.00918618/step, 10.4301 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45912500 1977.1552 10486.3241 6905.8916 87.3178 -81601.2306 777.3594 0.0000 0.0000 24534.6662 -36832.5163 311.7897 -61367.1825 -36651.3608 311.5933 43.2933 83.5567 350179.9576 1.0687 0.3213 LDB: ============= START OF LOAD BALANCING ============== 67017.1 LDB: ============== END OF LOAD BALANCING =============== 67017.1 LDB: =============== DONE WITH MIGRATION ================ 67017.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67017.5 LDB: Largest compute 3083 load 0.046008 is 14.0% of average load 0.327544 LDB: Average compute 0.011241 is 3.4% of average load 0.327544 LDB: TIME 67017.5 LOAD: AVG 0.327544 MAX 0.352217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67017.5 LOAD: AVG 0.327544 MAX 0.352217 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67017.5 LOAD: AVG 0.327544 MAX 0.34476 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67017.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67017.5 PRESSURE: 45913000 -247.578 53.7817 -140.408 53.7817 17.6807 -123.187 -140.408 -123.187 -287.057 GPRESSURE: 45913000 -290.67 10.8758 -7.11423 -14.7357 133.936 -0.239579 -128.391 -46.3583 -331.049 PRESSAVG: 45913000 -29.3403 -0.603583 -12.4812 -0.603583 72.4775 -37.7157 -12.4812 -37.7157 22.1722 GPRESSAVG: 45913000 -30.0498 0.217924 -12.0708 -1.65611 72.6024 -37.7216 -12.1726 -37.7058 21.859 TIMING: 45913000 CPU: 67015.6, 0.00926873/step Wall: 67015.6, 0.00926873/step, 10.5226 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45913000 1956.8072 10318.2167 6900.8600 94.5602 -81598.1279 718.7290 0.0000 0.0000 24394.0720 -37214.8829 310.0030 -61608.9548 -37034.2634 311.2192 -172.3180 -162.5943 349769.8617 21.7698 21.4706 PRESSURE: 45913500 -239.335 1.9695 457.15 1.9695 -32.6184 -265.124 457.15 -265.124 194.042 GPRESSURE: 45913500 -239.32 99.9333 488.486 151.149 76.8833 -180.43 331.309 -311.661 168.406 PRESSAVG: 45913500 -32.5797 17.2232 -34.434 17.2232 2.50763 0.775849 -34.434 0.775849 0.60751 GPRESSAVG: 45913500 -31.6977 20.1173 -35.1402 17.7983 1.61968 0.934282 -36.1446 -0.340137 1.24362 TIMING: 45913500 CPU: 67020.2, 0.00927515/step Wall: 67020.2, 0.00927515/step, 10.5286 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45913500 1924.3500 10486.3256 6904.1868 79.0653 -81570.4110 639.5673 0.0000 0.0000 24440.1124 -37096.8036 310.5881 -61536.9160 -36909.5582 310.0168 -25.9703 1.9897 349250.5072 -9.8215 -9.6115 PRESSURE: 45914000 -190.124 113.195 -225.473 113.195 -342.474 -292.212 -225.473 -292.212 -419.421 GPRESSURE: 45914000 -192.751 -17.8724 -151.462 135.07 -296.517 -135.375 -231.85 -137.981 -484.792 PRESSAVG: 45914000 -19.5742 33.634 -67.8222 33.634 -10.67 2.57794 -67.8222 2.57794 12.0147 GPRESSAVG: 45914000 -19.9654 32.3021 -64.6985 32.532 -11.5848 1.08886 -69.049 5.10898 11.7045 TIMING: 45914000 CPU: 67024.9, 0.00923947/step Wall: 67024.9, 0.00923947/step, 10.4868 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45914000 1917.3803 10449.2135 6938.2712 96.0929 -81619.9198 657.9296 0.0000 0.0000 24366.4885 -37194.5437 309.6525 -61561.0322 -37012.7453 310.0305 -317.3397 -324.6866 349580.8598 -6.0765 -6.6152 PRESSURE: 45914500 354.908 -104.127 -38.1049 -104.127 -282.798 75.6557 -38.1049 75.6557 85.7891 GPRESSURE: 45914500 412.517 -71.5768 79.2777 -45.4638 -230.524 63.8012 -163.224 121.193 51.3235 PRESSAVG: 45914500 -6.32139 85.1281 -88.4055 85.1281 49.8232 -50.4464 -88.4055 -50.4464 3.53697 GPRESSAVG: 45914500 -5.15007 84.1758 -89.9291 84.4697 52.0245 -48.6302 -86.783 -50.3503 4.63852 TIMING: 45914500 CPU: 67029.5, 0.00923536/step Wall: 67029.5, 0.00923536/step, 10.4809 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45914500 1925.2871 10548.1625 6834.8037 84.6841 -81075.6467 511.5761 0.0000 0.0000 24511.6671 -36659.4662 311.4975 -61171.1333 -36486.8061 310.9841 52.6332 77.7721 350142.7801 15.6796 17.1710 LDB: ============= START OF LOAD BALANCING ============== 67031.9 LDB: ============== END OF LOAD BALANCING =============== 67031.9 LDB: =============== DONE WITH MIGRATION ================ 67031.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67032.3 LDB: Largest compute 1184 load 0.041812 is 12.7% of average load 0.328308 LDB: Average compute 0.011201 is 3.4% of average load 0.328308 LDB: TIME 67032.3 LOAD: AVG 0.328308 MAX 0.352099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67032.3 LOAD: AVG 0.328308 MAX 0.352099 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67032.3 LOAD: AVG 0.328308 MAX 0.346125 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67032.3 LDB: =============== DONE WITH MIGRATION ================ 67032.3 Info: useSync: 1 useProxySync: 0 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 449.295 -134.06 20.141 -134.06 -148.997 -278.243 20.141 -278.243 140.125 GPRESSURE: 45915000 475.699 -157.089 -177.927 -285.268 -118.99 -291.513 -63.5537 -184.484 121.642 PRESSAVG: 45915000 -25.5129 -21.7708 -27.9018 -21.7708 -45.6813 -37.1582 -27.9018 -37.1582 -13.4269 GPRESSAVG: 45915000 -26.8819 -20.1674 -29.3316 -21.1416 -48.2243 -37.5547 -27.4809 -34.6562 -11.9669 TIMING: 45915000 CPU: 67034.1, 0.00922661/step Wall: 67034.1, 0.00922661/step, 10.4696 hours remaining, 3914.324219 MB of memory 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 1894.9386 10495.2728 6892.9612 86.2680 -81488.6823 705.6588 0.0000 0.0000 24462.6158 -36950.9671 310.8741 -61413.5829 -36778.0013 311.0239 146.8075 159.4502 350142.4698 -28.2070 -29.0244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45915000 PRESSURE: 45915500 -434.543 -10.264 -305.6 -10.264 -169.726 -392.838 -305.6 -392.838 299.284 GPRESSURE: 45915500 -245.844 -105.935 -339.738 -111.064 -168.812 -331.509 -288.586 -375.819 264.726 PRESSAVG: 45915500 13.3559 18.0139 -52.7688 18.0139 -3.53596 -4.82667 -52.7688 -4.82667 -1.86223 GPRESSAVG: 45915500 14.1008 18.4724 -54.4851 18.1285 -4.03689 -5.90021 -50.7462 -4.27251 -2.68535 TIMING: 45915500 CPU: 67038.7, 0.00925151/step Wall: 67038.7, 0.00925151/step, 10.4966 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45915500 1881.2387 10407.6064 6910.3566 97.1555 -81196.4827 540.3719 0.0000 0.0000 24400.4316 -36959.3220 310.0839 -61359.7536 -36778.7747 311.0574 -101.6613 -49.9768 350734.7431 2.6526 2.4595 PRESSURE: 45916000 293.758 232.873 81.8707 232.873 264.804 243.266 81.8707 243.266 -240.361 GPRESSURE: 45916000 233.377 113.454 -1.8371 317.049 243.691 316.329 69.7243 123.665 -106.191 PRESSAVG: 45916000 35.1771 23.2162 -49.6995 23.2162 -50.9364 -52.1651 -49.6995 -52.1651 32.2378 GPRESSAVG: 45916000 35.4268 23.4598 -49.4071 23.9254 -51.7428 -51.6369 -49.231 -51.8288 31.5471 TIMING: 45916000 CPU: 67043.3, 0.0092162/step Wall: 67043.3, 0.0092162/step, 10.4553 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45916000 1932.7076 10550.8104 6922.7196 82.3064 -81420.6915 540.5649 0.0000 0.0000 24437.2840 -36954.2986 310.5522 -61391.5827 -36782.5144 310.7958 106.0672 123.6256 350146.3512 5.4928 5.0770 LDB: ============= START OF LOAD BALANCING ============== 67046.7 LDB: ============== END OF LOAD BALANCING =============== 67046.7 LDB: =============== DONE WITH MIGRATION ================ 67046.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67047.1 LDB: Largest compute 1316 load 0.042059 is 12.8% of average load 0.328886 LDB: Average compute 0.011244 is 3.4% of average load 0.328886 LDB: TIME 67047.1 LOAD: AVG 0.328886 MAX 0.359389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67047.1 LOAD: AVG 0.328886 MAX 0.359389 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67047.1 LOAD: AVG 0.328886 MAX 0.345761 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67047.1 LDB: =============== DONE WITH MIGRATION ================ 67047.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45916500 466.586 -120.352 -234.074 -120.352 538.078 -18.5976 -234.074 -18.5976 376.554 GPRESSURE: 45916500 609.056 -48.2441 -226.636 -176.267 517.247 -240.144 -43.2565 -18.181 334.277 PRESSAVG: 45916500 27.5193 22.5402 -22.128 22.5402 -19.0477 -16.2947 -22.128 -16.2947 -0.648602 GPRESSAVG: 45916500 28.8709 22.9745 -21.4656 21.2198 -20.248 -17.0947 -22.8002 -15.7809 0.763796 TIMING: 45916500 CPU: 67048, 0.00927828/step Wall: 67048, 0.00927828/step, 10.5244 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45916500 1902.0793 10513.2632 6963.3779 90.2055 -81478.3714 699.0022 0.0000 0.0000 24503.1883 -36807.2550 311.3897 -61310.4433 -36634.1326 310.7406 460.4060 486.8600 349757.8954 2.6077 3.1289 PRESSURE: 45917000 197.62 143.474 -283.472 143.474 -488.275 -98.9854 -283.472 -98.9854 -649.502 GPRESSURE: 45917000 240.437 48.6047 -246.549 91.951 -453.43 -27.045 -362.895 -35.4472 -655.987 PRESSAVG: 45917000 -9.44657 28.7417 -82.5937 28.7417 -20.6605 -85.6146 -82.5937 -85.6146 -16.861 GPRESSAVG: 45917000 -9.69344 26.195 -82.7259 30.2313 -19.8953 -87.0373 -81.0037 -88.1873 -17.2917 TIMING: 45917000 CPU: 67052.6, 0.00926725/step Wall: 67052.6, 0.00926725/step, 10.5106 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45917000 1949.0037 10477.7924 6902.8983 85.9847 -81011.8832 424.4477 0.0000 0.0000 24481.9643 -36689.7922 311.1200 -61171.7564 -36511.0439 310.8878 -313.3855 -289.6599 350648.4755 -15.6560 -15.6268 PRESSURE: 45917500 470.048 -64.9537 -196.725 -64.9537 -159.657 162.029 -196.725 162.029 -295.974 GPRESSURE: 45917500 562.116 165.281 -267.734 4.18085 -108.973 103.087 -229.19 124.957 -339.763 PRESSAVG: 45917500 34.2799 18.0615 -100.067 18.0615 -48.6219 -82.696 -100.067 -82.696 -28.6402 GPRESSAVG: 45917500 31.918 18.7211 -101.902 16.4016 -47.6103 -82.1061 -99.0885 -82.1111 -29.9842 TIMING: 45917500 CPU: 67057.2, 0.009191/step Wall: 67057.2, 0.009191/step, 10.4229 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45917500 1919.8982 10432.2192 6870.7630 93.1221 -81299.4172 571.2540 0.0000 0.0000 24373.8964 -37038.2644 309.7466 -61412.1608 -36860.5434 310.9861 4.8055 37.7931 350164.3669 -14.3274 -15.2255 LDB: ============= START OF LOAD BALANCING ============== 67061.5 LDB: ============== END OF LOAD BALANCING =============== 67061.5 LDB: =============== DONE WITH MIGRATION ================ 67061.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67061.9 LDB: Largest compute 3319 load 0.041336 is 12.6% of average load 0.329321 LDB: Average compute 0.011275 is 3.4% of average load 0.329321 LDB: TIME 67061.9 LOAD: AVG 0.329321 MAX 0.358956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67061.9 LOAD: AVG 0.329321 MAX 0.358956 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67061.9 LOAD: AVG 0.329321 MAX 0.34722 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67061.9 LDB: =============== DONE WITH MIGRATION ================ 67061.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45918000 110.491 -73.4196 -88.7265 -73.4196 454.612 311.646 -88.7265 311.646 286.906 GPRESSURE: 45918000 58.8496 -26.7031 -104.526 -23.9535 421.63 242.343 -165.194 91.6516 387.113 PRESSAVG: 45918000 10.6556 -23.2378 -42.5362 -23.2378 -22.7357 -29.041 -42.5362 -29.041 -12.1192 GPRESSAVG: 45918000 10.9012 -22.8146 -42.6687 -21.8352 -23.2278 -29.6971 -42.5981 -27.3065 -12.2034 TIMING: 45918000 CPU: 67061.8, 0.00926075/step Wall: 67061.8, 0.00926075/step, 10.5007 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45918000 1871.3200 10432.4280 6943.3406 88.4015 -81242.6308 556.7392 0.0000 0.0000 24352.9180 -36997.4836 309.4801 -61350.4016 -36826.8650 310.5187 284.0030 289.1975 349330.3477 -8.0664 -8.1767 PRESSURE: 45918500 77.8843 -119.631 -571.46 -119.631 208.04 -330.673 -571.46 -330.673 109.284 GPRESSURE: 45918500 226.142 7.39353 -555.415 35.1914 242.363 -377.146 -407.762 -278.306 35.5969 PRESSAVG: 45918500 -35.5153 -29.9839 -49.5307 -29.9839 27.5672 -63.6213 -49.5307 -63.6213 -31.5434 GPRESSAVG: 45918500 -36.6881 -29.4199 -48.7764 -30.5524 26.7345 -64.494 -51.1883 -62.1012 -32.5946 TIMING: 45918500 CPU: 67066.4, 0.0092434/step Wall: 67066.4, 0.0092434/step, 10.4797 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45918500 1942.9417 10409.8485 6958.1651 85.3953 -81308.2966 557.0697 0.0000 0.0000 24281.9756 -37072.9006 308.5785 -61354.8762 -36897.6943 310.0396 131.7360 168.0342 349708.9844 -13.1638 -14.1827 PRESSURE: 45919000 45.5084 69.0118 -16.0254 69.0118 594.455 202.951 -16.0254 202.951 382.375 GPRESSURE: 45919000 171.319 57.4772 -50.9854 68.3779 493.334 310.587 6.01093 295.914 335.878 PRESSAVG: 45919000 -42.2952 -14.1286 6.95299 -14.1286 -2.78487 -23.8461 6.95299 -23.8461 -13.7762 GPRESSAVG: 45919000 -42.5991 -15.0211 6.33599 -13.6734 -2.07364 -23.3566 6.97232 -23.7252 -13.954 TIMING: 45919000 CPU: 67071.1, 0.0092687/step Wall: 67071.1, 0.0092687/step, 10.5071 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45919000 1889.2781 10473.7169 6915.0885 90.9945 -81383.2884 631.0974 0.0000 0.0000 24406.3864 -36976.7266 310.1595 -61383.1130 -36794.6927 310.5482 340.7796 333.5103 349265.4049 -19.6188 -19.5422 LDB: ============= START OF LOAD BALANCING ============== 67076.3 LDB: ============== END OF LOAD BALANCING =============== 67076.3 LDB: =============== DONE WITH MIGRATION ================ 67076.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67076.7 LDB: Largest compute 3083 load 0.045575 is 13.9% of average load 0.328256 LDB: Average compute 0.011257 is 3.4% of average load 0.328256 LDB: TIME 67076.7 LOAD: AVG 0.328256 MAX 0.349387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67076.7 LOAD: AVG 0.328256 MAX 0.349387 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67076.7 LOAD: AVG 0.328256 MAX 0.345841 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67076.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67076.7 PRESSURE: 45919500 -222.703 31.1766 -203.066 31.1766 381.558 -35.9746 -203.066 -35.9746 472.582 GPRESSURE: 45919500 -192.411 -135.791 -251.298 36.9529 393.311 -105.56 -243.901 -99.6546 405.733 PRESSAVG: 45919500 18.5775 -25.7573 23.6294 -25.7573 4.13446 29.3282 23.6294 29.3282 0.995532 GPRESSAVG: 45919500 18.8836 -24.6351 22.8544 -26.8738 2.88335 27.8038 23.0997 32.4908 1.57581 TIMING: 45919500 CPU: 67075.7, 0.00921139/step Wall: 67075.7, 0.00921139/step, 10.4409 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45919500 1863.2529 10523.9852 6919.5273 92.0813 -81518.7674 649.9992 0.0000 0.0000 24391.9460 -37077.9754 309.9760 -61469.9214 -36899.9406 309.7444 210.4787 202.2110 349030.6814 7.9025 7.7809 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 -10.8883 -78.1998 -53.35 -78.1998 -65.2086 219.342 -53.35 219.342 216.845 GPRESSURE: 45920000 -56.7586 0.333708 12.3249 -177.286 -106.117 205.877 -45.6102 330.342 404.984 PRESSAVG: 45920000 36.0952 -14.1196 -29.1749 -14.1196 -19.2241 6.69031 -29.1749 6.69031 2.81319 GPRESSAVG: 45920000 35.7247 -13.8926 -29.1101 -14.2139 -20.1192 5.36768 -29.9056 5.63445 3.97098 TIMING: 45920000 CPU: 67080.4, 0.0093537/step Wall: 67080.4, 0.0093537/step, 10.6009 hours remaining, 3914.324219 MB of memory 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 1907.1048 10330.9579 6987.5030 88.4991 -81372.1411 549.0359 0.0000 0.0000 24230.0964 -37278.9440 307.9192 -61509.0405 -37098.4198 309.3764 46.9160 80.7027 349401.6526 6.5614 6.5255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45920000 PRESSURE: 45920500 -183.86 208.139 257.088 208.139 -337.278 311.525 257.088 311.525 -258.415 GPRESSURE: 45920500 -169.988 -10.5165 315.627 171.63 -380.815 311.645 91.362 219.131 -156.344 PRESSAVG: 45920500 56.4231 45.6011 -16.285 45.6011 -24.5299 -10.179 -16.285 -10.179 3.83929 GPRESSAVG: 45920500 55.3127 43.1395 -15.9328 44.3638 -24.067 -9.18676 -15.2019 -11.3718 3.48279 TIMING: 45920500 CPU: 67085, 0.00926526/step Wall: 67085, 0.00926526/step, 10.4993 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45920500 1879.8490 10431.2887 6902.2945 97.0918 -81642.5106 611.9319 0.0000 0.0000 24284.8537 -37435.2010 308.6151 -61720.0547 -37248.5122 308.4346 -259.8510 -235.7156 350379.9291 11.9108 11.5762 LDB: ============= START OF LOAD BALANCING ============== 67091.1 LDB: ============== END OF LOAD BALANCING =============== 67091.1 LDB: =============== DONE WITH MIGRATION ================ 67091.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67091.5 LDB: Largest compute 3084 load 0.045540 is 13.9% of average load 0.327976 LDB: Average compute 0.011237 is 3.4% of average load 0.327976 LDB: TIME 67091.5 LOAD: AVG 0.327976 MAX 0.348576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67091.5 LOAD: AVG 0.327976 MAX 0.348576 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67091.5 LOAD: AVG 0.327976 MAX 0.345696 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67091.5 LDB: =============== DONE WITH MIGRATION ================ 67091.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45921000 354.056 168.166 12.119 168.166 546.022 -10.6946 12.119 -10.6946 407.485 GPRESSURE: 45921000 510.318 213.135 -84.1844 191.665 529.406 30.3375 9.32407 95.4935 243.948 PRESSAVG: 45921000 5.08954 -20.4855 -14.9408 -20.4855 -1.52084 -38.2471 -14.9408 -38.2471 -18.2096 GPRESSAVG: 45921000 6.31219 -19.2322 -17.5221 -22.0328 -0.641763 -37.6712 -17.2385 -37.9872 -18.9899 TIMING: 45921000 CPU: 67089.6, 0.00923435/step Wall: 67089.6, 0.00923435/step, 10.463 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45921000 1829.9182 10439.3812 6948.4015 85.0591 -81435.3970 614.4185 0.0000 0.0000 24230.1427 -37288.0759 307.9198 -61518.2186 -37114.8812 308.2494 435.8546 427.8907 350450.4368 -4.8803 -4.4398 PRESSURE: 45921500 -106.453 6.00926 29.851 6.00926 67.8185 92.9075 29.851 92.9075 -403.65 GPRESSURE: 45921500 94.6903 -78.2422 -213.913 -77.7065 -7.74793 173.651 -92.3765 -34.2409 -499.746 PRESSAVG: 45921500 -17.0205 22.3494 -15.8648 22.3494 9.97615 -41.7063 -15.8648 -41.7063 5.29062 GPRESSAVG: 45921500 -15.754 19.1482 -15.014 21.9924 8.44324 -39.8977 -13.8386 -41.7129 7.36465 TIMING: 45921500 CPU: 67094.2, 0.00922072/step Wall: 67094.2, 0.00922072/step, 10.4463 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45921500 1929.8980 10625.0002 6856.9567 90.7986 -81207.2955 436.9556 0.0000 0.0000 24442.9304 -36824.7559 310.6239 -61267.6864 -36646.4732 311.0868 -147.4280 -137.6014 349703.2951 -0.5846 0.0180 PRESSURE: 45922000 -158.369 -209.411 87.0451 -209.411 279.86 2.54731 87.0451 2.54731 176.997 GPRESSURE: 45922000 6.14129 -58.9991 218.502 -26.9641 89.0575 62.3213 1.81054 119.844 276.007 PRESSAVG: 45922000 2.76442 -35.8429 22.4526 -35.8429 24.8584 25.8126 22.4526 25.8126 17.1281 GPRESSAVG: 45922000 1.31062 -36.53 19.9359 -36.8701 25.6036 26.5573 21.5229 24.142 17.1856 TIMING: 45922000 CPU: 67098.8, 0.00920747/step Wall: 67098.8, 0.00920747/step, 10.43 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45922000 1951.8340 10473.8432 6941.6900 98.1532 -81529.1379 578.5196 0.0000 0.0000 24577.8164 -36907.2815 312.3381 -61485.0979 -36721.1345 311.6298 99.4959 123.7353 349445.2740 14.9170 14.6999 PRESSURE: 45922500 -346 -117.016 29.7651 -117.016 560.549 -211.159 29.7651 -211.159 92.0108 GPRESSURE: 45922500 -181.533 -193.856 -47.4758 35.8505 505.377 -131.632 111.159 -190.661 55.5244 PRESSAVG: 45922500 28.1427 0.985001 23.0837 0.985001 -15.6334 -24.4985 23.0837 -24.4985 -8.53639 GPRESSAVG: 45922500 29.9278 -0.344975 21.672 0.475967 -18.0132 -24.8294 23.2379 -24.1638 -9.03859 TIMING: 45922500 CPU: 67103.5, 0.00924562/step Wall: 67103.5, 0.00924562/step, 10.472 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45922500 1894.7585 10451.5464 6916.9745 93.6449 -81668.8573 721.2269 0.0000 0.0000 24386.8921 -37203.8141 309.9118 -61590.7061 -37025.1319 310.1430 102.1867 126.4558 350745.4759 1.3243 0.9587 LDB: ============= START OF LOAD BALANCING ============== 67105.9 LDB: ============== END OF LOAD BALANCING =============== 67105.9 LDB: =============== DONE WITH MIGRATION ================ 67105.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67106.3 LDB: Largest compute 3084 load 0.042492 is 13.0% of average load 0.327721 LDB: Average compute 0.011205 is 3.4% of average load 0.327721 LDB: TIME 67106.3 LOAD: AVG 0.327721 MAX 0.353763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67106.3 LOAD: AVG 0.327721 MAX 0.353763 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67106.3 LOAD: AVG 0.327721 MAX 0.34532 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67106.3 LDB: =============== DONE WITH MIGRATION ================ 67106.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45923000 336.503 -63.0558 -41.6361 -63.0558 703.446 51.3787 -41.6361 51.3787 787.914 GPRESSURE: 45923000 414.602 116.245 183.666 -84.2793 720.662 45.1767 -201.379 198.808 703.714 PRESSAVG: 45923000 16.6032 -56.8833 69.8526 -56.8833 10.616 -1.65386 69.8526 -1.65386 -8.59696 GPRESSAVG: 45923000 15.0749 -55.7788 71.0346 -58.0294 10.3403 -2.95847 70.4553 -0.0544479 -7.03508 TIMING: 45923000 CPU: 67108.1, 0.00925215/step Wall: 67108.1, 0.00925216/step, 10.4781 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45923000 1847.4305 10482.0350 6955.6627 84.3967 -81646.9192 720.2432 0.0000 0.0000 24409.0838 -37148.0673 310.1938 -61557.1511 -36974.0284 310.0017 609.2880 612.9928 349503.8700 6.2074 6.1267 PRESSURE: 45923500 427.633 91.3135 261.319 91.3135 322.18 199.035 261.319 199.035 -313.736 GPRESSURE: 45923500 501.956 171.287 442.601 13.571 283.866 161.637 109.194 366.951 -294.625 PRESSAVG: 45923500 50.8666 59.5603 -51.8876 59.5603 17.1915 -19.2535 -51.8876 -19.2535 -0.741238 GPRESSAVG: 45923500 51.8908 56.5071 -51.384 63.2883 16.9892 -20.5162 -51.3187 -21.5252 -0.457282 TIMING: 45923500 CPU: 67112.7, 0.00916248/step Wall: 67112.7, 0.00916248/step, 10.3752 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45923500 1910.6538 10508.8320 6958.0888 81.3878 -81582.8331 709.3662 0.0000 0.0000 24446.8874 -36967.6171 310.6742 -61414.5045 -36799.9297 309.7162 145.3589 163.7325 350158.7339 22.4389 22.8076 PRESSURE: 45924000 218.389 242.699 31.1263 242.699 189.914 -213.038 31.1263 -213.038 -23.8432 GPRESSURE: 45924000 243.005 251.365 82.4441 273.492 162.865 -256.902 -129.675 -280.51 88.3101 PRESSAVG: 45924000 -10.51 7.50919 25.0633 7.50919 -25.1625 5.75987 25.0633 5.75987 5.60881 GPRESSAVG: 45924000 -10.5574 7.50473 24.0236 6.9095 -25.1818 3.50754 26.4626 5.41003 4.88882 TIMING: 45924000 CPU: 67117.3, 0.00922195/step Wall: 67117.3, 0.00922196/step, 10.4413 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45924000 1897.0103 10494.8502 6961.7808 86.4333 -81392.9574 541.8544 0.0000 0.0000 24502.8154 -36908.2129 311.3850 -61411.0283 -36733.3580 310.4279 128.1534 164.7269 349145.3816 -10.0213 -10.2835 LDB: ============= START OF LOAD BALANCING ============== 67120.6 LDB: ============== END OF LOAD BALANCING =============== 67120.6 LDB: =============== DONE WITH MIGRATION ================ 67120.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67121 LDB: Largest compute 3083 load 0.043508 is 13.3% of average load 0.327410 LDB: Average compute 0.011238 is 3.4% of average load 0.327410 LDB: TIME 67121 LOAD: AVG 0.32741 MAX 0.350895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67121 LOAD: AVG 0.32741 MAX 0.350895 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67121 LOAD: AVG 0.32741 MAX 0.344972 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67121 LDB: =============== DONE WITH MIGRATION ================ 67121 Info: useSync: 1 useProxySync: 0 PRESSURE: 45924500 -296.51 154.841 263.42 154.841 -322.936 -330.19 263.42 -330.19 -804.946 GPRESSURE: 45924500 -219.09 119.7 147.631 223.38 -319.653 -158.301 370.794 -251.162 -878.845 PRESSAVG: 45924500 -38.9565 -13.1399 -47.0315 -13.1399 -0.922497 -35.953 -47.0315 -35.953 27.7528 GPRESSAVG: 45924500 -38.0269 -14.012 -45.3964 -13.1715 -2.1301 -35.7914 -47.6125 -32.0073 27.6013 TIMING: 45924500 CPU: 67121.9, 0.00922909/step Wall: 67121.9, 0.00922909/step, 10.4481 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45924500 1967.8651 10370.2780 6900.9301 92.0061 -81177.7778 316.6997 0.0000 0.0000 24423.1528 -37106.8461 310.3726 -61529.9989 -36939.9763 311.2554 -474.7973 -472.5294 350687.3091 -4.0421 -4.1852 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 110.55 -166.578 -209.601 -166.578 -188.443 178.247 -209.601 178.247 498.846 GPRESSURE: 45925000 199.392 -28.093 -363.033 -83.9695 -184.027 136.124 -55.832 104.887 446.825 PRESSAVG: 45925000 -55.7565 -25.7152 -38.1526 -25.7152 19.25 55.3388 -38.1526 55.3388 1.99711 GPRESSAVG: 45925000 -55.9093 -24.3719 -39.923 -26.0547 19.0539 54.335 -36.5497 58.8287 1.61467 TIMING: 45925000 CPU: 67126.5, 0.00927046/step Wall: 67126.5, 0.00927046/step, 10.4936 hours remaining, 3914.324219 MB of memory 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 1893.9782 10378.3967 6907.7307 81.6291 -81348.6526 543.8112 0.0000 0.0000 24410.7088 -37132.3978 310.2145 -61543.1066 -36959.2895 310.0554 140.3176 154.0632 349866.0342 -11.5031 -11.7469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45925000 PRESSURE: 45925500 -616.467 -165.714 116.762 -165.714 -600.782 66.5561 116.762 66.5561 -232.393 GPRESSURE: 45925500 -455.684 -161.864 74.6501 -98.3338 -591.627 373.763 10.5817 -103.699 -269.587 PRESSAVG: 45925500 -3.98098 5.39524 70.837 5.39524 35.1349 38.2258 70.837 38.2258 32.7214 GPRESSAVG: 45925500 -4.19084 5.82738 70.9764 3.37884 35.2036 36.6964 70.2081 36.209 32.9164 TIMING: 45925500 CPU: 67131.1, 0.00919558/step Wall: 67131.1, 0.00919558/step, 10.4076 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45925500 1905.4659 10458.6102 6910.0132 82.4293 -81251.2242 376.9259 0.0000 0.0000 24379.2488 -37138.5308 309.8147 -61517.7795 -36964.3203 311.0754 -483.2138 -438.9662 349253.7258 21.2918 21.3097 LDB: ============= START OF LOAD BALANCING ============== 67135.4 LDB: ============== END OF LOAD BALANCING =============== 67135.4 LDB: =============== DONE WITH MIGRATION ================ 67135.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67135.8 LDB: Largest compute 1316 load 0.041897 is 12.7% of average load 0.329696 LDB: Average compute 0.011277 is 3.4% of average load 0.329696 LDB: TIME 67135.8 LOAD: AVG 0.329696 MAX 0.355307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67135.8 LOAD: AVG 0.329696 MAX 0.355307 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67135.8 LOAD: AVG 0.329696 MAX 0.347298 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67135.8 LDB: =============== DONE WITH MIGRATION ================ 67135.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45926000 -402.546 485.211 -403.555 485.211 52.096 38.7214 -403.555 38.7214 518.405 GPRESSURE: 45926000 -412.52 381.635 -372.972 242.275 124.841 117.35 -489.579 16.8223 491.651 PRESSAVG: 45926000 -84.1813 67.6323 25.6441 67.6323 26.6934 68.5232 25.6441 68.5232 5.10819 GPRESSAVG: 45926000 -83.3418 68.4094 25.8902 65.7291 27.3142 70.7528 25.1149 68.0984 4.42185 TIMING: 45926000 CPU: 67135.7, 0.00924017/step Wall: 67135.7, 0.00924017/step, 10.4568 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45926000 1947.1293 10243.5439 6912.1443 87.9014 -81649.7740 647.0895 0.0000 0.0000 24403.4374 -37408.5281 310.1221 -61811.9655 -37231.5735 308.7947 55.9850 67.9906 349608.7293 -17.4599 -17.2019 PRESSURE: 45926500 -11.2575 -154.592 -192.033 -154.592 -351.389 -239.046 -192.033 -239.046 -221.087 GPRESSURE: 45926500 -12.632 -84.8612 -188.956 -23.3985 -286.706 -172.497 -261.424 -123.743 -169.548 PRESSAVG: 45926500 -61.2627 7.96 9.94038 7.96 15.9634 43.1584 9.94038 43.1584 -7.43307 GPRESSAVG: 45926500 -61.1732 8.63703 10.8804 10.8322 15.8558 43.2056 10.6582 44.3499 -8.16995 TIMING: 45926500 CPU: 67140.3, 0.00915056/step Wall: 67140.3, 0.00915056/step, 10.3541 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45926500 1927.0926 10470.7818 6927.5502 92.5676 -81373.3877 499.8308 0.0000 0.0000 24384.1148 -37071.4500 309.8765 -61455.5647 -36897.4894 309.7344 -194.5779 -156.2955 349632.0687 -17.5774 -17.8291 PRESSURE: 45927000 -534.703 92.4983 -115.645 92.4983 513.074 -150.299 -115.645 -150.299 -392.044 GPRESSURE: 45927000 -276.995 91.9005 -220.398 34.4838 513.281 -42.3462 -339.423 -71.0664 -577.763 PRESSAVG: 45927000 -29.5666 3.55871 -26.0643 3.55871 81.8562 -7.91905 -26.0643 -7.91905 17.3358 GPRESSAVG: 45927000 -32.2858 5.26357 -25.874 0.899372 82.2866 -7.15817 -26.3477 -9.33466 17.4298 TIMING: 45927000 CPU: 67144.9, 0.00923679/step Wall: 67144.9, 0.00923679/step, 10.4504 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45927000 1913.4312 10422.9739 6928.1259 88.0606 -81725.1524 555.2743 0.0000 0.0000 24567.9918 -37249.2948 312.2132 -61817.2866 -37066.5090 310.7031 -137.8907 -113.8256 349429.3721 23.2085 22.4769 LDB: ============= START OF LOAD BALANCING ============== 67150.2 LDB: ============== END OF LOAD BALANCING =============== 67150.2 LDB: =============== DONE WITH MIGRATION ================ 67150.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67150.5 LDB: Largest compute 1316 load 0.042836 is 13.0% of average load 0.328782 LDB: Average compute 0.011275 is 3.4% of average load 0.328782 LDB: TIME 67150.5 LOAD: AVG 0.328782 MAX 0.352396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67150.6 LOAD: AVG 0.328782 MAX 0.352396 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67150.6 LOAD: AVG 0.328782 MAX 0.346353 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67150.6 LDB: =============== DONE WITH MIGRATION ================ 67150.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45927500 407.729 235.239 -139.602 235.239 111.371 -7.32665 -139.602 -7.32665 685.638 GPRESSURE: 45927500 309.012 170.998 -25.9958 412.32 139.95 -54.7262 31.0017 -177.927 807.289 PRESSAVG: 45927500 -6.99671 22.8863 -63.3293 22.8863 -1.34733 20.7661 -63.3293 20.7661 -9.60318 GPRESSAVG: 45927500 -7.69021 22.2037 -63.7844 23.5907 -2.20883 20.5659 -63.3188 22.7921 -9.62017 TIMING: 45927500 CPU: 67149.6, 0.00927355/step Wall: 67149.6, 0.00927355/step, 10.4907 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45927500 1861.2307 10451.7793 6938.4351 83.5117 -81760.5087 778.9948 0.0000 0.0000 24425.1702 -37221.3868 310.3982 -61646.5570 -37053.4411 309.5588 401.5793 418.7504 348656.0408 -5.9824 -6.5064 PRESSURE: 45928000 -228.351 -207.44 -95.7196 -207.44 209.895 40.288 -95.7196 40.288 -216.603 GPRESSURE: 45928000 -175.639 -249.033 -146.101 -72.3109 110.842 -18.4387 -270.842 57.1155 -137.312 PRESSAVG: 45928000 -41.1135 -26.6113 -25.8418 -26.6113 30.976 8.90212 -25.8418 8.90212 -24.8378 GPRESSAVG: 45928000 -40.2836 -26.9846 -25.0453 -28.4665 29.7508 9.13045 -25.7983 8.53348 -24.5915 TIMING: 45928000 CPU: 67154.2, 0.00932017/step Wall: 67154.2, 0.00932017/step, 10.5422 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45928000 1940.6915 10506.8250 6966.5567 79.2120 -81547.4906 638.3260 0.0000 0.0000 24243.1657 -37172.7137 308.0853 -61415.8794 -37000.6522 310.2270 -78.3530 -67.3695 348378.0967 -11.6584 -11.7081 PRESSURE: 45928500 158.273 -68.263 -107.95 -68.263 -277.162 151.392 -107.95 151.392 394.277 GPRESSURE: 45928500 283.289 -16.8694 -96.4379 -68.8319 -208.334 57.493 -180.499 262.201 281.921 PRESSAVG: 45928500 27.2249 21.9188 -52.3868 21.9188 -26.2959 -26.2403 -52.3868 -26.2403 7.73223 GPRESSAVG: 45928500 27.48 22.6802 -53.1619 21.0027 -26.8849 -25.4151 -51.8507 -25.3582 7.89821 TIMING: 45928500 CPU: 67158.9, 0.00925612/step Wall: 67158.9, 0.00925612/step, 10.4684 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45928500 1897.7478 10443.5184 6932.4695 85.8497 -81538.5483 742.3347 0.0000 0.0000 24499.7111 -36936.9172 311.3455 -61436.6283 -36770.3641 310.5058 91.7960 118.9587 350203.5275 2.8871 2.8311 LDB: ============= START OF LOAD BALANCING ============== 67165 LDB: ============== END OF LOAD BALANCING =============== 67165 LDB: =============== DONE WITH MIGRATION ================ 67165 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67165.4 LDB: Largest compute 3084 load 0.042560 is 13.0% of average load 0.327198 LDB: Average compute 0.011202 is 3.4% of average load 0.327198 LDB: TIME 67165.4 LOAD: AVG 0.327198 MAX 0.35781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67165.4 LOAD: AVG 0.327198 MAX 0.35781 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67165.4 LOAD: AVG 0.327198 MAX 0.344494 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67165.4 LDB: =============== DONE WITH MIGRATION ================ 67165.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45929000 -387.672 405.96 -29.4659 405.96 162.805 -136.208 -29.4659 -136.208 -16.841 GPRESSURE: 45929000 -269.298 155.238 -63.5253 361.708 58.118 -8.93588 145.3 -0.264051 4.90249 PRESSAVG: 45929000 31.0669 -11.3833 18.9422 -11.3833 -3.35437 47.4184 18.9422 47.4184 7.52334 GPRESSAVG: 45929000 30.1226 -12.3191 18.2369 -9.83534 -4.11395 48.9741 18.9847 48.1859 7.93356 TIMING: 45929000 CPU: 67163.5, 0.00925086/step Wall: 67163.5, 0.00925086/step, 10.4612 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45929000 1944.6094 10555.0688 6922.7573 89.6873 -81267.4671 655.2951 0.0000 0.0000 24331.5538 -36768.4953 309.2086 -61100.0491 -36599.5683 311.1402 -80.5695 -68.7592 350480.5436 11.7453 11.3141 PRESSURE: 45929500 243.557 -24.5183 -192.745 -24.5183 170.393 98.474 -192.745 98.474 362.309 GPRESSURE: 45929500 248.852 -56.2033 -54.8429 -99.4203 182.115 85.8525 -135.76 100.199 463.555 PRESSAVG: 45929500 -3.36768 64.5079 -68.5767 64.5079 0.351139 5.69207 -68.5767 5.69207 0.230748 GPRESSAVG: 45929500 -3.62885 64.2539 -66.7615 63.9265 -0.620565 8.91937 -68.6239 4.30231 -0.232683 TIMING: 45929500 CPU: 67168.1, 0.00924911/step Wall: 67168.1, 0.00924911/step, 10.4579 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45929500 1917.0145 10422.1066 6937.0891 98.5968 -81605.3746 819.6377 0.0000 0.0000 24393.1070 -37017.8229 309.9908 -61410.9299 -36837.6224 309.9004 258.7532 298.1741 350451.6588 -0.9286 -1.4940 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 -530.293 188.325 178.522 188.325 -15.5604 325.436 178.522 325.436 -164.573 GPRESSURE: 45930000 -621.583 226.611 260.238 248.46 80.7478 223.094 164.42 375.691 -86.7568 PRESSAVG: 45930000 -7.096 -45.314 -20.1723 -45.314 32.5157 34.1588 -20.1723 34.1588 17.6105 GPRESSAVG: 45930000 -6.74164 -46.0592 -20.8459 -45.2525 33.1213 32.5261 -18.8907 36.6806 19.3948 TIMING: 45930000 CPU: 67172.8, 0.00932338/step Wall: 67172.8, 0.00932338/step, 10.5406 hours remaining, 3914.324219 MB of memory 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 1889.7440 10431.7379 6929.4849 80.8387 -81243.4210 449.3118 0.0000 0.0000 24505.5724 -36956.7313 311.4200 -61462.3037 -36764.3671 310.2415 -236.8088 -209.1973 350748.2222 14.3434 15.2581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45930000 PRESSURE: 45930500 136.277 164.857 -49.7038 164.857 418.146 283.789 -49.7038 283.789 951.743 GPRESSURE: 45930500 230.802 43.5366 26.3598 57.3846 449.463 417.054 23.5295 236.428 849.877 PRESSAVG: 45930500 -65.2332 29.0026 -109.015 29.0026 23.5833 13.0633 -109.015 13.0633 19.6169 GPRESSAVG: 45930500 -63.1755 30.6975 -109.548 28.2971 24.3875 13.1372 -108.461 12.4154 19.2387 TIMING: 45930500 CPU: 67177.4, 0.00924956/step Wall: 67177.4, 0.00924955/step, 10.4558 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45930500 1897.1109 10387.4546 6992.1332 83.9686 -81494.6023 740.0255 0.0000 0.0000 24343.2532 -37050.6562 309.3572 -61393.9094 -36875.5041 310.8466 502.0552 510.0473 350239.0354 -7.3444 -6.5164 LDB: ============= START OF LOAD BALANCING ============== 67179.9 LDB: ============== END OF LOAD BALANCING =============== 67179.9 LDB: =============== DONE WITH MIGRATION ================ 67179.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67180.2 LDB: Largest compute 3084 load 0.044713 is 13.6% of average load 0.328075 LDB: Average compute 0.011247 is 3.4% of average load 0.328075 LDB: TIME 67180.2 LOAD: AVG 0.328075 MAX 0.354398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67180.2 LOAD: AVG 0.328075 MAX 0.354398 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67180.2 LOAD: AVG 0.328075 MAX 0.345811 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67180.2 LDB: =============== DONE WITH MIGRATION ================ 67180.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45931000 369.556 -213.487 41.0727 -213.487 -99.5917 210.732 41.0727 210.732 225.644 GPRESSURE: 45931000 390.706 -134.557 -61.8556 -56.502 -105.238 215.825 52.0241 336.251 245.561 PRESSAVG: 45931000 -15.6666 89.5667 -58.3591 89.5667 30.6113 18.2574 -58.3591 18.2574 16.442 GPRESSAVG: 45931000 -15.6335 91.2238 -59.3329 90.1356 30.4456 19.3449 -58.7471 17.9171 15.9527 TIMING: 45931000 CPU: 67182, 0.00921651/step Wall: 67182, 0.00921651/step, 10.4172 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45931000 1919.1100 10532.0698 6882.8808 96.1361 -81140.2591 511.6416 0.0000 0.0000 24639.6786 -36558.7423 313.1242 -61198.4209 -36379.9046 311.1210 165.2028 177.0096 351314.7326 10.4622 10.2549 PRESSURE: 45931500 -4.63194 55.9738 237.57 55.9738 -427.05 37.6698 237.57 37.6698 474.573 GPRESSURE: 45931500 -48.8709 119.51 225.225 -22.8754 -267.765 -85.0316 162.397 87.6355 450.88 PRESSAVG: 45931500 5.36807 50.255 9.52377 50.255 46.8416 8.94286 9.52376 8.94286 -45.2415 GPRESSAVG: 45931500 4.7488 49.8815 9.75652 51.0173 45.443 7.16868 9.26059 9.12405 -44.1266 TIMING: 45931500 CPU: 67186.6, 0.00918387/step Wall: 67186.6, 0.00918387/step, 10.3791 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45931500 1913.1397 10457.2862 6957.4502 72.6123 -81326.4263 477.6405 0.0000 0.0000 24660.3760 -36787.9213 313.3873 -61448.2973 -36609.8784 312.4016 14.2967 44.7480 349074.1025 2.3227 2.0217 PRESSURE: 45932000 -15.4645 475.107 42.5844 475.107 196.531 226.113 42.5844 226.113 -97.6291 GPRESSURE: 45932000 75.2055 335.959 -130.4 311.506 276.608 160.481 -79.7347 125.232 -167.323 PRESSAVG: 45932000 7.78286 3.27211 -36.6227 3.27211 0.353855 10.9731 -36.6227 10.9731 -23.2802 GPRESSAVG: 45932000 8.36871 2.78222 -34.995 2.74815 -0.382854 11.4492 -37.3102 11.0176 -22.2269 TIMING: 45932000 CPU: 67191.2, 0.00921966/step Wall: 67191.2, 0.00921966/step, 10.4182 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45932000 1946.2221 10387.2366 6920.9197 85.7534 -81341.2390 684.8251 0.0000 0.0000 24234.2965 -37081.9855 307.9726 -61316.2820 -36905.7218 310.9357 27.8124 61.4970 349806.5760 -5.0478 -4.7470 LDB: ============= START OF LOAD BALANCING ============== 67194.6 LDB: ============== END OF LOAD BALANCING =============== 67194.6 LDB: =============== DONE WITH MIGRATION ================ 67194.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67195 LDB: Largest compute 458 load 0.041953 is 12.8% of average load 0.328273 LDB: Average compute 0.011256 is 3.4% of average load 0.328273 LDB: TIME 67195 LOAD: AVG 0.328273 MAX 0.358573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67195 LOAD: AVG 0.328273 MAX 0.358573 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67195 LOAD: AVG 0.328273 MAX 0.345458 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67195 LDB: =============== DONE WITH MIGRATION ================ 67195 Info: useSync: 1 useProxySync: 0 PRESSURE: 45932500 -240.005 104.721 46.4822 104.721 -386.628 -128.014 46.4822 -128.014 -95.143 GPRESSURE: 45932500 -308.919 91.5861 -5.51693 183.502 -263.25 -114.312 1.29973 -162.57 -145.861 PRESSAVG: 45932500 -3.71508 1.6038 -13.4568 1.6038 0.405544 69.4312 -13.4568 69.4312 -4.26925 GPRESSAVG: 45932500 -1.87996 -1.11019 -14.6467 -0.459443 -0.376137 69.2919 -15.5733 68.4561 -2.79332 TIMING: 45932500 CPU: 67195.8, 0.00925165/step Wall: 67195.8, 0.00925165/step, 10.4531 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45932500 1887.6336 10403.2289 6973.5597 85.9133 -81000.5529 190.7042 0.0000 0.0000 24117.2975 -37342.2158 306.4858 -61459.5133 -37176.3033 309.0862 -240.5921 -239.3433 348935.6417 -2.5263 -1.6831 PRESSURE: 45933000 -410.083 -206.42 206.811 -206.42 330.579 189.359 206.811 189.359 -544.867 GPRESSURE: 45933000 -312.316 -331.333 380.378 -341.363 256.203 82.9987 64.7966 268.419 -462.458 PRESSAVG: 45933000 23.9798 31.8555 37.6478 31.8555 50.9234 16.6932 37.6478 16.6932 2.5874 GPRESSAVG: 45933000 25.3546 34.2085 38.0996 29.6733 51.8051 17.0375 38.5303 16.9253 1.62342 TIMING: 45933000 CPU: 67200.5, 0.00925936/step Wall: 67200.5, 0.00925936/step, 10.4605 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45933000 1904.6035 10310.0433 6955.5017 81.9857 -81573.6307 790.0188 0.0000 0.0000 24402.6271 -37128.8507 310.1118 -61531.4778 -36950.9999 309.4692 -208.1238 -172.8570 350336.7285 25.8302 26.2611 PRESSURE: 45933500 -123.021 391.737 -63.1578 391.737 91.6041 145.971 -63.1578 145.971 263.41 GPRESSURE: 45933500 -102.08 263.35 61.4912 293.169 173.574 84.1409 -206.925 17.7022 216.586 PRESSAVG: 45933500 -44.321 27.2016 49.3411 27.2016 67.9161 24.6216 49.3411 24.6216 10.6795 GPRESSAVG: 45933500 -45.26 26.5111 48.77 28.6318 67.4223 26.3724 49.5728 22.1097 12.8486 TIMING: 45933500 CPU: 67205, 0.00917179/step Wall: 67205, 0.00917179/step, 10.3603 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45933500 1884.8723 10282.3498 6939.0036 75.9800 -81634.0017 586.3122 0.0000 0.0000 24462.3063 -37403.1775 310.8702 -61865.4839 -37215.8063 309.6822 77.3311 96.0265 349314.2236 11.4249 11.6703 LDB: ============= START OF LOAD BALANCING ============== 67209.4 LDB: ============== END OF LOAD BALANCING =============== 67209.4 LDB: =============== DONE WITH MIGRATION ================ 67209.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67209.7 LDB: Largest compute 3083 load 0.047562 is 14.4% of average load 0.329776 LDB: Average compute 0.011271 is 3.4% of average load 0.329776 LDB: TIME 67209.7 LOAD: AVG 0.329776 MAX 0.360501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67209.7 LOAD: AVG 0.329776 MAX 0.360501 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67209.7 LOAD: AVG 0.329776 MAX 0.347503 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67209.7 LDB: =============== DONE WITH MIGRATION ================ 67209.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45934000 42.1994 -242.806 22.3257 -242.806 136.561 -388.089 22.3257 -388.089 -2.73232 GPRESSURE: 45934000 160.214 -135.339 -12.4603 -122.951 127.571 -284.558 84.2008 -428.681 -65.9541 PRESSAVG: 45934000 10.8353 51.4628 -52.0864 51.4628 0.152571 7.31488 -52.0864 7.31488 1.23895 GPRESSAVG: 45934000 12.2275 51.3608 -53.5179 52.794 -1.12131 7.08037 -52.2416 9.06839 -0.571594 TIMING: 45934000 CPU: 67209.7, 0.00928932/step Wall: 67209.7, 0.00928932/step, 10.4918 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45934000 1893.8935 10392.0850 6929.6411 96.6415 -81775.6152 682.5150 0.0000 0.0000 24273.4081 -37507.4310 308.4696 -61780.8391 -37331.0304 308.5468 58.6759 73.9437 348316.2306 4.0756 3.5115 PRESSURE: 45934500 245.303 -21.1385 -57.4645 -21.1385 -272.635 -389.534 -57.4645 -389.534 -148.215 GPRESSURE: 45934500 235.69 45.0706 -141.421 -138.225 -258.718 -326.874 65.384 -77.7708 -111.963 PRESSAVG: 45934500 41.9455 -33.0689 18.3727 -33.0689 -15.9517 -1.26221 18.3727 -1.26221 -11.9504 GPRESSAVG: 45934500 41.9002 -31.7973 19.7647 -32.0197 -14.7543 -1.86116 20.5308 -2.00038 -11.9628 TIMING: 45934500 CPU: 67214.3, 0.00924457/step Wall: 67214.3, 0.00924457/step, 10.4399 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45934500 1876.6647 10369.1279 6924.3014 100.0996 -81569.9798 596.7972 0.0000 0.0000 24162.9004 -37540.0887 307.0653 -61702.9891 -37358.7128 308.2831 -58.5155 -44.9970 349725.9845 4.6811 5.0610 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 774.402 134.268 93.2308 134.268 115.656 391.499 93.2308 391.499 -144.924 GPRESSURE: 45935000 773.273 -68.9889 57.5979 104.77 28.3179 309.709 264.98 294.122 32.5743 PRESSAVG: 45935000 70.2092 36.2271 -43.6692 36.2271 -90.4414 -10.649 -43.6692 -10.649 -17.0976 GPRESSAVG: 45935000 69.2337 36.5931 -42.9448 35.3044 -91.2701 -10.9865 -43.8906 -10.6574 -18.5354 TIMING: 45935000 CPU: 67218.9, 0.00925892/step Wall: 67218.9, 0.00925892/step, 10.4549 hours remaining, 3914.324219 MB of memory 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 1911.2022 10508.7745 6947.6070 104.5211 -81302.9791 362.3949 0.0000 0.0000 24350.7664 -37117.7131 309.4527 -61468.4795 -36944.4291 308.8103 248.3779 278.0552 349434.6080 -12.4432 -13.5239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45935000 LDB: ============= START OF LOAD BALANCING ============== 67224.2 LDB: ============== END OF LOAD BALANCING =============== 67224.2 LDB: =============== DONE WITH MIGRATION ================ 67224.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67224.5 LDB: Largest compute 3084 load 0.045743 is 13.9% of average load 0.328157 LDB: Average compute 0.011259 is 3.4% of average load 0.328157 LDB: TIME 67224.5 LOAD: AVG 0.328157 MAX 0.358548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67224.5 LOAD: AVG 0.328157 MAX 0.358548 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67224.5 LOAD: AVG 0.328157 MAX 0.345381 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67224.5 LDB: =============== DONE WITH MIGRATION ================ 67224.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45935500 200.533 -363.535 219.947 -363.535 314.242 -285.246 219.947 -285.246 146.597 GPRESSURE: 45935500 243.745 -241.275 402.974 -131.297 316.762 -218.134 231.768 -221.714 113.741 PRESSAVG: 45935500 40.7763 1.75974 -21.851 1.75974 4.32683 -13.3593 -21.851 -13.3593 -19.5516 GPRESSAVG: 45935500 40.2303 1.91948 -18.9773 2.22084 3.2446 -13.3676 -24.0547 -13.6186 -18.523 TIMING: 45935500 CPU: 67223.6, 0.00921923/step Wall: 67223.6, 0.00921923/step, 10.4088 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45935500 1892.2375 10429.5301 6939.9478 92.2862 -81731.7567 782.8048 0.0000 0.0000 24454.6716 -37140.2787 310.7731 -61594.9502 -36963.1697 310.8271 220.4576 224.7495 348620.9892 8.5172 8.3173 PRESSURE: 45936000 -537.952 -29.2905 -301.213 -29.2905 -370.881 -97.541 -301.213 -97.541 8.77762 GPRESSURE: 45936000 -404.479 -130.841 -227.239 32.2957 -381.977 -202.606 -173.623 0.925175 -18.1464 PRESSAVG: 45936000 6.03803 -10.7203 0.106178 -10.7203 69.5266 88.5318 0.106178 88.5318 -18.0753 GPRESSAVG: 45936000 6.42717 -10.7486 0.954862 -10.0614 67.7974 87.4198 0.0597084 87.0094 -17.3192 TIMING: 45936000 CPU: 67228.1, 0.00918608/step Wall: 67228.1, 0.00918608/step, 10.3701 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45936000 1905.4605 10531.9690 6902.5229 96.8563 -81435.1869 475.9863 0.0000 0.0000 24315.2698 -37207.1222 309.0016 -61522.3920 -37024.0865 309.7372 -300.0184 -268.2009 349095.9300 19.1631 18.9684 PRESSURE: 45936500 18.6882 -81.2615 233.12 -81.2615 106.354 -12.5731 233.12 -12.5731 -13.2627 GPRESSURE: 45936500 -116.009 -65.3318 140.158 -50.444 250.87 -46.9516 245.758 50.6034 19.8101 PRESSAVG: 45936500 -28.6403 31.5626 53.677 31.5626 41.1311 15.3856 53.677 15.3856 11.8353 GPRESSAVG: 45936500 -28.7681 29.0817 54.4335 29.1752 40.9207 15.2012 53.8887 16.8927 12.2615 TIMING: 45936500 CPU: 67232.7, 0.00919163/step Wall: 67232.7, 0.00919163/step, 10.3751 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45936500 1889.4034 10567.3284 6864.0205 101.1930 -81591.8733 673.7313 0.0000 0.0000 24376.2178 -37119.9789 309.7761 -61496.1967 -36933.4349 310.9380 37.2599 51.5570 349376.7564 8.1087 8.1381 LDB: ============= START OF LOAD BALANCING ============== 67238.9 LDB: ============== END OF LOAD BALANCING =============== 67238.9 LDB: =============== DONE WITH MIGRATION ================ 67238.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67239.3 LDB: Largest compute 3084 load 0.043386 is 13.2% of average load 0.328912 LDB: Average compute 0.011267 is 3.4% of average load 0.328912 LDB: TIME 67239.3 LOAD: AVG 0.328912 MAX 0.360244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67239.3 LOAD: AVG 0.328912 MAX 0.360244 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67239.3 LOAD: AVG 0.328912 MAX 0.346601 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67239.3 LDB: =============== DONE WITH MIGRATION ================ 67239.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45937000 -550.037 11.6083 -77.7246 11.6083 12.8651 203.7 -77.7246 203.7 -240.571 GPRESSURE: 45937000 -373.871 -35.9722 168.119 30.9988 -118.593 283.754 -169.066 260.963 -245.537 PRESSAVG: 45937000 26.3155 18.9918 -35.7721 18.9918 46.6654 18.1474 -35.7721 18.1474 13.8388 GPRESSAVG: 45937000 26.3468 20.5631 -35.4142 20.761 47.6505 18.5387 -36.9773 17.9001 13.5097 TIMING: 45937000 CPU: 67237.4, 0.00931751/step Wall: 67237.4, 0.00931751/step, 10.5158 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45937000 1925.1750 10535.1783 6921.2547 96.3263 -81375.4141 554.4895 0.0000 0.0000 24337.9228 -37005.0674 309.2895 -61342.9902 -36822.1554 310.0594 -259.2477 -246.0004 349405.9116 28.9399 29.1690 PRESSURE: 45937500 -286.813 188.699 -6.24159 188.699 -245.185 174.954 -6.24159 174.954 -283.257 GPRESSURE: 45937500 -126.332 132.457 -73.8872 173.918 -232.231 184.662 129.093 -103.248 -362.592 PRESSAVG: 45937500 10.1533 -15.8315 57.989 -15.8315 -60.2315 16.1955 57.989 16.1955 1.20419 GPRESSAVG: 45937500 10.0188 -17.4901 57.6612 -17.0166 -58.7004 14.6063 57.9394 14.5331 1.63006 TIMING: 45937500 CPU: 67242, 0.00921439/step Wall: 67242, 0.00921439/step, 10.3982 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45937500 1877.0915 10434.9300 6935.9247 90.0635 -81417.0610 662.5530 0.0000 0.0000 24415.3494 -37001.1489 310.2734 -61416.4982 -36817.9748 310.3728 -271.7520 -240.3851 350768.9996 -16.2913 -15.6838 PRESSURE: 45938000 -468.577 -69.4262 -208.732 -69.4262 215.293 154.208 -208.732 154.208 557.06 GPRESSURE: 45938000 -273.251 -8.69946 -213.451 86.8728 97.3136 155.676 -80.3124 23.4627 554.2 PRESSAVG: 45938000 17.4991 7.48483 -62.3171 7.48483 -58.6858 7.5218 -62.3171 7.5218 -0.159928 GPRESSAVG: 45938000 17.5366 9.82 -61.9045 9.07216 -57.936 8.96539 -63.6744 8.68309 -1.72239 TIMING: 45938000 CPU: 67246.7, 0.00929538/step Wall: 67246.7, 0.00929538/step, 10.4883 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45938000 1907.1041 10479.7617 6917.6229 101.3503 -81532.6630 729.7547 0.0000 0.0000 24691.8549 -36705.2144 313.7873 -61397.0693 -36516.1459 311.0089 101.2584 126.0875 350994.6844 -13.7822 -14.0406 PRESSURE: 45938500 381.035 -62.1019 144.454 -62.1019 160.046 -287.698 144.454 -287.698 278.684 GPRESSURE: 45938500 270.203 83.544 83.5713 168.356 322.786 -224.101 156.55 -198.248 269.598 PRESSAVG: 45938500 -25.2288 -0.870549 -49.4687 -0.870549 -66.4612 5.99336 -49.4687 5.99336 -9.32284 GPRESSAVG: 45938500 -26.8271 -0.2909 -51.8873 0.124664 -67.2254 6.17325 -47.3659 4.60629 -8.17855 TIMING: 45938500 CPU: 67251.3, 0.00931157/step Wall: 67251.3, 0.00931157/step, 10.5053 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45938500 1877.5460 10512.7295 6890.5103 88.1449 -81535.0142 846.7066 0.0000 0.0000 24446.1202 -36873.2568 310.6645 -61319.3770 -36693.5549 310.9044 273.2548 287.5289 351645.1319 -33.6709 -34.0770 LDB: ============= START OF LOAD BALANCING ============== 67253.8 LDB: ============== END OF LOAD BALANCING =============== 67253.8 LDB: =============== DONE WITH MIGRATION ================ 67253.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67254.1 LDB: Largest compute 3083 load 0.042761 is 13.1% of average load 0.327066 LDB: Average compute 0.011173 is 3.4% of average load 0.327066 LDB: TIME 67254.1 LOAD: AVG 0.327066 MAX 0.349314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67254.1 LOAD: AVG 0.327066 MAX 0.349314 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67254.1 LOAD: AVG 0.327066 MAX 0.344307 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67254.1 LDB: =============== DONE WITH MIGRATION ================ 67254.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45939000 -156.846 -173.549 209.445 -173.549 -131.206 107.504 209.445 107.504 40.0566 GPRESSURE: 45939000 -226.808 10.3221 75.6686 -126.708 -145.803 177.133 109.465 93.7618 170.629 PRESSAVG: 45939000 -30.5623 -31.0008 7.88694 -31.0008 -92.8568 -19.448 7.88694 -19.448 -20.0174 GPRESSAVG: 45939000 -29.291 -29.3401 7.92531 -32.565 -92.2414 -19.9978 7.1321 -19.6138 -20.551 TIMING: 45939000 CPU: 67255.9, 0.00918237/step Wall: 67255.9, 0.00918237/step, 10.3582 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45939000 1864.3143 10460.0803 6916.4253 95.3301 -81273.7564 545.0592 0.0000 0.0000 24485.0177 -36907.5296 311.1588 -61392.5472 -36718.5599 310.7284 -82.6651 -67.3274 351329.2645 -47.8121 -47.3611 PRESSURE: 45939500 -164.901 -53.1334 -394.792 -53.1334 -8.07609 249.849 -394.792 249.849 -771.461 GPRESSURE: 45939500 -196.259 -25.8647 -422.171 -97.7047 69.4881 184.774 -548.083 275.401 -743.633 PRESSAVG: 45939500 -51.3387 -34.8794 -0.37471 -34.8794 -22.0391 -26.9063 -0.37471 -26.9063 -5.89254 GPRESSAVG: 45939500 -48.1512 -34.7819 -0.398648 -33.7548 -21.9445 -27.6579 4.02294 -25.6738 -5.49089 TIMING: 45939500 CPU: 67260.5, 0.00917325/step Wall: 67260.5, 0.00917324/step, 10.3467 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45939500 1926.5943 10442.9902 6892.8435 92.2563 -81424.3590 661.9146 0.0000 0.0000 24203.2595 -37204.5007 307.5782 -61407.7602 -37026.2447 310.0150 -314.8125 -290.1347 350474.4872 -26.4235 -25.1955 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 17.2634 309.27 -43.5166 309.27 324.64 -115.365 -43.5166 -115.365 254.834 GPRESSURE: 45940000 -87.8641 419.872 9.52898 278.105 436.55 176.317 30.0504 -233.255 283.484 PRESSAVG: 45940000 16.0696 -50.976 11.6295 -50.976 -21.0887 -1.95564 11.6295 -1.95564 52.1263 GPRESSAVG: 45940000 16.164 -53.1213 9.92161 -50.8176 -20.8201 -1.01395 12.4755 -1.28348 52.4917 TIMING: 45940000 CPU: 67265.1, 0.00928075/step Wall: 67265.1, 0.00928075/step, 10.4666 hours remaining, 3914.324219 MB of memory 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 1843.7674 10476.0393 6881.6329 91.7929 -81517.8389 794.9770 0.0000 0.0000 24516.9343 -36912.6950 311.5644 -61429.6293 -36743.5926 310.5062 198.9124 210.7233 351432.3032 15.7024 15.9452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45940000 LDB: ============= START OF LOAD BALANCING ============== 67268.5 LDB: ============== END OF LOAD BALANCING =============== 67268.5 LDB: =============== DONE WITH MIGRATION ================ 67268.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67268.9 LDB: Largest compute 3084 load 0.042098 is 12.8% of average load 0.327833 LDB: Average compute 0.011206 is 3.4% of average load 0.327833 LDB: TIME 67268.9 LOAD: AVG 0.327833 MAX 0.365107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67268.9 LOAD: AVG 0.327833 MAX 0.365107 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67268.9 LOAD: AVG 0.327833 MAX 0.345665 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67268.9 LDB: =============== DONE WITH MIGRATION ================ 67268.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45940500 -154.011 -199.394 -157.391 -199.394 274.923 108.423 -157.391 108.423 111.002 GPRESSURE: 45940500 -49.798 -216.007 -163.786 -186.463 239.269 44.6281 -48.0423 162.407 75.3093 PRESSAVG: 45940500 35.7254 21.6575 29.8527 21.6575 2.10158 22.9195 29.8527 22.9195 -0.678602 GPRESSAVG: 45940500 35.5969 20.5921 31.0644 20.5389 2.9666 23.3081 28.2994 21.323 0.807392 TIMING: 45940500 CPU: 67269.8, 0.00928137/step Wall: 67269.8, 0.00928137/step, 10.466 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45940500 1972.7543 10302.7116 6920.7684 78.0140 -81239.6191 505.4581 0.0000 0.0000 24648.6139 -36811.2988 313.2378 -61459.9127 -36628.2599 311.2756 77.3044 88.2601 350301.5267 12.3828 13.1236 PRESSURE: 45941000 -932.858 -463.158 -310.178 -463.158 -477.27 496.484 -310.178 496.484 -233.681 GPRESSURE: 45941000 -904.922 -566.418 -178.994 -256.338 -480.408 385.166 -250.898 363.501 -157.836 PRESSAVG: 45941000 41.924 -23.9943 10.5738 -23.9943 6.55298 -22.2891 10.5738 -22.2891 -6.6877 GPRESSAVG: 45941000 43.001 -23.2664 10.0346 -23.9228 4.78752 -22.0004 11.2771 -22.6414 -7.24352 TIMING: 45941000 CPU: 67274.4, 0.00922927/step Wall: 67274.4, 0.00922927/step, 10.406 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45941000 1923.5136 10425.3800 6960.9391 91.2531 -81272.4952 498.9430 0.0000 0.0000 24393.1953 -36979.2711 309.9919 -61372.4664 -36811.4745 310.9099 -547.9361 -514.3890 350333.0977 13.9298 13.5150 PRESSURE: 45941500 287.285 117.902 131.429 117.902 -461.594 125.673 131.429 125.673 12.7546 GPRESSURE: 45941500 299.76 75.4708 69.0267 -20.8538 -473.961 129.59 133.656 158.31 59.963 PRESSAVG: 45941500 55.0107 -16.2792 13.8318 -16.2792 -50.3238 31.1757 13.8318 31.1757 13.971 GPRESSAVG: 45941500 54.4585 -15.7521 13.6095 -13.1275 -50.5042 31.4288 13.2992 30.1697 13.243 TIMING: 45941500 CPU: 67279, 0.00923362/step Wall: 67279, 0.00923362/step, 10.4096 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45941500 1869.6884 10406.4406 6918.9148 81.0752 -81361.8471 600.9570 0.0000 0.0000 24490.3834 -36994.3879 311.2270 -61484.7713 -36810.5232 309.9799 -53.8515 -38.0793 350415.3736 6.2193 5.7324 LDB: ============= START OF LOAD BALANCING ============== 67283.3 LDB: ============== END OF LOAD BALANCING =============== 67283.3 LDB: =============== DONE WITH MIGRATION ================ 67283.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67283.7 LDB: Largest compute 1536 load 0.042359 is 12.9% of average load 0.327863 LDB: Average compute 0.011244 is 3.4% of average load 0.327863 LDB: TIME 67283.7 LOAD: AVG 0.327863 MAX 0.360081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67283.7 LOAD: AVG 0.327863 MAX 0.360081 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67283.7 LOAD: AVG 0.327863 MAX 0.345365 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67283.7 LDB: =============== DONE WITH MIGRATION ================ 67283.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45942000 -256.423 -154.784 148.068 -154.784 -228.789 127.441 148.068 127.441 40.8881 GPRESSURE: 45942000 -245.948 -239.518 207.445 -230.865 -226.097 -35.5013 148.564 -9.52862 96.0733 PRESSAVG: 45942000 43.5115 12.4037 5.77994 12.4037 -63.9989 25.7648 5.77994 25.7648 -0.983801 GPRESSAVG: 45942000 42.1776 12.0653 6.24714 11.4181 -64.7624 24.3583 4.12102 23.7459 -0.503113 TIMING: 45942000 CPU: 67283.6, 0.00925199/step Wall: 67283.6, 0.00925199/step, 10.4291 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45942000 1926.8356 10498.1611 6925.7645 89.5345 -81343.3969 579.8611 0.0000 0.0000 24330.3036 -36992.9366 309.1927 -61323.2402 -36814.9562 310.7291 -148.1078 -125.3240 350295.2017 -7.1571 -7.6960 PRESSURE: 45942500 -127.568 -154.868 13.5465 -154.868 -615.499 -60.3656 13.5465 -60.3656 -638.347 GPRESSURE: 45942500 -115.124 -106.11 -26.064 -357.126 -512.395 -40.3307 247.141 -91.745 -702.867 PRESSAVG: 45942500 14.6542 -72.575 -21.722 -72.575 -25.1985 27.4351 -21.722 27.4351 -10.2746 GPRESSAVG: 45942500 14.7024 -72.5936 -21.429 -70.5195 -23.8421 28.8025 -22.9068 28.5933 -12.4168 TIMING: 45942500 CPU: 67288.3, 0.0093136/step Wall: 67288.3, 0.0093136/step, 10.4972 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45942500 2005.5987 10461.5618 6956.3599 83.3604 -81197.9123 512.2587 0.0000 0.0000 24557.9180 -36620.8549 312.0852 -61178.7729 -36457.0985 311.1367 -460.4715 -443.4619 350383.4072 -6.9397 -7.1855 PRESSURE: 45943000 8.3443 202.031 -358.657 202.031 605.946 -131.66 -358.657 -131.66 -63.0334 GPRESSURE: 45943000 178.884 299.813 -244.567 179.021 506.483 -223.183 -327.094 -135.609 14.3444 PRESSAVG: 45943000 24.1655 -20.6126 4.03833 -20.6126 55.8377 39.7497 4.03833 39.7497 20.7595 GPRESSAVG: 45943000 24.6746 -20.6343 2.33093 -22.5492 54.5331 40.9272 2.72125 38.1603 21.5759 TIMING: 45943000 CPU: 67292.9, 0.00924641/step Wall: 67292.9, 0.00924641/step, 10.4202 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45943000 1939.3288 10483.2631 6922.6503 87.6574 -81490.9733 560.4887 0.0000 0.0000 24538.9833 -36958.6018 311.8446 -61497.5851 -36784.0268 311.6066 183.7522 233.2373 348224.7279 33.5876 33.5945 LDB: ============= START OF LOAD BALANCING ============== 67298.1 LDB: ============== END OF LOAD BALANCING =============== 67298.1 LDB: =============== DONE WITH MIGRATION ================ 67298.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67298.5 LDB: Largest compute 656 load 0.043854 is 13.4% of average load 0.327894 LDB: Average compute 0.011255 is 3.4% of average load 0.327894 LDB: TIME 67298.5 LOAD: AVG 0.327894 MAX 0.351871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67298.5 LOAD: AVG 0.327894 MAX 0.351871 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67298.5 LOAD: AVG 0.327894 MAX 0.345167 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67298.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67298.5 PRESSURE: 45943500 -432.785 284.371 -159.493 284.371 -525.734 99.7718 -159.493 99.7718 245.46 GPRESSURE: 45943500 -538.12 103.812 -166.183 258.374 -385.43 90.2663 -332.151 -28.7773 323.781 PRESSAVG: 45943500 -15.691 -0.693065 -23.3678 -0.693065 7.12175 -32.5086 -23.3678 -32.5086 -5.58157 GPRESSAVG: 45943500 -15.7691 -0.740272 -23.1801 0.513343 7.88261 -34.3567 -23.9481 -33.8589 -5.86695 TIMING: 45943500 CPU: 67297.5, 0.00921374/step Wall: 67297.5, 0.00921374/step, 10.3821 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45943500 1893.2925 10497.0252 6940.8478 90.8252 -81533.3879 624.3034 0.0000 0.0000 24465.0414 -37022.0525 310.9049 -61487.0939 -36839.6262 310.4348 -237.6862 -199.9232 351080.4367 -4.7169 -4.5845 PRESSURE: 45944000 382.735 102.567 140.709 102.567 462.876 -136.166 140.709 -136.166 142.323 GPRESSURE: 45944000 410.869 111.268 167.596 251.838 476.585 -154.105 104.729 -138.8 194.763 PRESSAVG: 45944000 -16.2151 44.124 -42.6503 44.124 -39.8186 15.7546 -42.6503 15.7546 -2.38746 GPRESSAVG: 45944000 -18.3371 45.0153 -42.0706 44.4518 -38.1533 16.6297 -42.5407 15.6386 -1.96188 TIMING: 45944000 CPU: 67302.1, 0.00919474/step Wall: 67302.1, 0.00919474/step, 10.3594 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45944000 1900.2713 10504.0563 6926.7392 84.2222 -81755.1184 932.7046 0.0000 0.0000 24560.3325 -36846.7923 312.1159 -61407.1248 -36657.9407 310.4530 329.3112 360.7392 351604.6734 -19.4737 -19.4841 PRESSURE: 45944500 -473.975 238.32 -208.688 238.32 -93.3842 -211.923 -208.688 -211.923 100.613 GPRESSURE: 45944500 -410.664 36.8747 -114.447 135.43 7.13104 -264.996 -70.4132 -121.771 23.685 PRESSAVG: 45944500 -48.0776 -11.1834 8.26858 -11.1834 14.296 20.7502 8.26858 20.7502 -45.8954 GPRESSAVG: 45944500 -47.5117 -13.2215 7.67477 -12.5703 14.6232 20.5249 7.27185 21.3264 -46.2115 TIMING: 45944500 CPU: 67306.7, 0.0092484/step Wall: 67306.7, 0.0092484/step, 10.4186 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45944500 1925.5150 10269.1852 6996.2986 92.3407 -81565.8871 644.2609 0.0000 0.0000 24674.3790 -36963.9077 313.5652 -61638.2867 -36772.4370 311.3363 -155.5823 -126.6159 349524.1912 -26.5590 -26.3667 LDB: ============= START OF LOAD BALANCING ============== 67312.9 LDB: ============== END OF LOAD BALANCING =============== 67312.9 LDB: =============== DONE WITH MIGRATION ================ 67312.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67313.3 LDB: Largest compute 3083 load 0.041716 is 12.7% of average load 0.328940 LDB: Average compute 0.011251 is 3.4% of average load 0.328940 LDB: TIME 67313.3 LOAD: AVG 0.32894 MAX 0.357538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67313.3 LOAD: AVG 0.32894 MAX 0.357538 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67313.3 LOAD: AVG 0.32894 MAX 0.345981 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67313.3 LDB: =============== DONE WITH MIGRATION ================ 67313.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45945000 WRITING COORDINATES TO RESTART FILE AT STEP 45945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45945000 440.188 58.3818 -209.932 58.3818 116.619 -27.3096 -209.932 -27.3096 34.5199 GPRESSURE: 45945000 396.385 -185.477 -206.303 -53.5851 120.873 102.04 -293.978 -123.008 82.2739 PRESSAVG: 45945000 -26.4891 -43.5762 -9.50812 -43.5762 38.4554 64.2178 -9.50812 64.2178 2.21634 GPRESSAVG: 45945000 -26.6165 -42.5891 -11.2898 -44.4398 37.5676 65.9881 -10.9845 63.9292 2.35664 TIMING: 45945000 CPU: 67311.4, 0.00927671/step Wall: 67311.4, 0.00927671/step, 10.4492 hours remaining, 3914.324219 MB of memory 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 1944.3896 10468.2285 6928.4941 96.1317 -81579.7378 556.7749 0.0000 0.0000 24405.4236 -37180.2956 310.1473 -61585.7192 -37003.6354 310.3575 197.1088 199.8438 348967.3358 4.7275 4.4359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45945000 PRESSURE: 45945500 572.229 146.615 -260.023 146.615 244.391 122.741 -260.023 122.741 129.68 GPRESSURE: 45945500 584.924 82.571 -299.413 5.05274 382.518 -87.087 -171.053 65.5091 145.364 PRESSAVG: 45945500 -26.8961 27.0844 -43.9686 27.0844 -3.92057 8.50169 -43.9686 8.50169 -9.45274 GPRESSAVG: 45945500 -25.5843 26.3012 -44.384 28.602 -5.67961 8.66739 -41.3431 10.0993 -10.3242 TIMING: 45945500 CPU: 67316, 0.00930105/step Wall: 67316, 0.00930105/step, 10.4753 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45945500 1913.3950 10390.2409 6910.2969 102.4761 -81591.8287 797.0422 0.0000 0.0000 24299.4568 -37178.9208 308.8007 -61478.3776 -37004.1664 310.0236 315.4329 370.9353 348843.1407 -13.4231 -13.8627 PRESSURE: 45946000 263.378 -3.03262 -83.8223 -3.03262 -201.837 91.3219 -83.8223 91.3219 198.572 GPRESSURE: 45946000 290.398 -75.2945 -180.545 91.3963 -21.2335 -43.4203 -66.0518 144.031 95.0027 PRESSAVG: 45946000 0.282893 -49.8999 -16.8195 -49.8999 20.8228 0.0418589 -16.8195 0.0418589 1.00486 GPRESSAVG: 45946000 1.7217 -48.9589 -17.2732 -49.9755 21.4521 0.805388 -17.6457 -0.0362015 -0.545174 TIMING: 45946000 CPU: 67320.7, 0.00930503/step Wall: 67320.7, 0.00930502/step, 10.4785 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45946000 1905.9117 10352.0598 6968.3118 92.9482 -81802.9079 772.6825 0.0000 0.0000 24565.9989 -37144.9949 312.1879 -61710.9938 -36963.1495 309.7697 86.7042 121.3889 349425.4816 7.3702 7.5429 PRESSURE: 45946500 478.204 -135.986 503.274 -135.986 264.112 -464.369 503.274 -464.369 377.124 GPRESSURE: 45946500 580.266 -139.621 510.05 -206.736 165.816 -469.831 286.614 -399.969 489.449 PRESSAVG: 45946500 100.975 -14.8074 -16.197 -14.8074 -61.7869 51.4591 -16.197 51.4591 6.45767 GPRESSAVG: 45946500 101.505 -16.8619 -16.9246 -14.1757 -63.7358 50.2916 -15.3082 50.1297 5.03715 TIMING: 45946500 CPU: 67325.3, 0.00926407/step Wall: 67325.3, 0.00926407/step, 10.4311 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45946500 1886.7002 10445.3045 6948.9835 78.0702 -81792.0827 801.4249 0.0000 0.0000 24233.2951 -37398.3042 307.9599 -61631.5993 -37214.6227 309.5110 373.1467 411.8438 348797.8726 15.2151 14.2689 LDB: ============= START OF LOAD BALANCING ============== 67327.8 LDB: ============== END OF LOAD BALANCING =============== 67327.8 LDB: =============== DONE WITH MIGRATION ================ 67327.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67328.1 LDB: Largest compute 3084 load 0.042555 is 12.9% of average load 0.329338 LDB: Average compute 0.011279 is 3.4% of average load 0.329338 LDB: TIME 67328.1 LOAD: AVG 0.329338 MAX 0.352839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67328.1 LOAD: AVG 0.329338 MAX 0.352839 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67328.1 LOAD: AVG 0.329338 MAX 0.347161 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67328.1 LDB: =============== DONE WITH MIGRATION ================ 67328.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45947000 104.235 238.831 22.944 238.831 258.151 290.264 22.944 290.264 246.491 GPRESSURE: 45947000 236.664 129.042 -41.5416 265.195 136.751 313.692 75.5972 477.731 239.799 PRESSAVG: 45947000 11.3159 12.6354 -0.0108405 12.6354 28.3588 -20.5684 -0.0108405 -20.5684 17.5383 GPRESSAVG: 45947000 10.4875 11.2503 2.06678 12.3862 29.1447 -21.6831 -0.971703 -19.1525 17.9314 TIMING: 45947000 CPU: 67329.9, 0.00925532/step Wall: 67329.9, 0.00925532/step, 10.4199 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45947000 1873.1451 10438.2808 6905.0078 98.9259 -81557.7112 663.8081 0.0000 0.0000 24321.0758 -37257.4677 309.0754 -61578.5435 -37080.5872 308.4139 202.9588 204.4045 348791.8034 19.0710 19.1879 PRESSURE: 45947500 100.709 67.5357 -130.504 67.5357 -190.852 6.21989 -130.504 6.21989 574.771 GPRESSURE: 45947500 79.4551 130.43 -226.599 -98.3225 -79.0236 120.001 -97.5053 65.7324 497.653 PRESSAVG: 45947500 -26.1552 6.81543 -53.9799 6.81543 10.5647 73.8353 -53.9799 73.8353 -11.1733 GPRESSAVG: 45947500 -27.3441 7.99548 -54.3836 5.98679 11.7866 76.1627 -52.6279 75.7967 -10.6037 TIMING: 45947500 CPU: 67334.5, 0.00921621/step Wall: 67334.5, 0.00921621/step, 10.3746 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45947500 1861.9286 10521.2701 6939.9573 85.8598 -81378.1847 768.8608 0.0000 0.0000 24281.7854 -36918.5227 308.5761 -61200.3081 -36742.2688 310.0573 161.5425 166.0280 351113.1887 -8.9213 -8.7204 PRESSURE: 45948000 136.853 -30.141 -509.581 -30.141 350.502 284.574 -509.581 284.574 589.481 GPRESSURE: 45948000 215.224 -116.669 -631.991 127.474 246.356 130.774 -355.752 258.243 628.663 PRESSAVG: 45948000 -25.6619 94.9059 46.0511 94.9059 6.15554 30.3335 46.0511 30.3335 -1.57727 GPRESSAVG: 45948000 -25.6376 96.5935 44.6246 95.4462 6.28795 28.9337 45.3186 29.174 -2.48406 TIMING: 45948000 CPU: 67339.2, 0.00932739/step Wall: 67339.2, 0.00932739/step, 10.4985 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45948000 1913.1997 10495.6558 6969.0995 88.0443 -81370.0967 621.7365 0.0000 0.0000 24510.8294 -36771.5315 311.4868 -61282.3609 -36589.6772 311.5275 358.9453 363.4143 350776.7604 -7.0279 -7.2779 LDB: ============= START OF LOAD BALANCING ============== 67342.6 LDB: ============== END OF LOAD BALANCING =============== 67342.6 LDB: =============== DONE WITH MIGRATION ================ 67342.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67343 LDB: Largest compute 1316 load 0.043472 is 13.3% of average load 0.327057 LDB: Average compute 0.011174 is 3.4% of average load 0.327057 LDB: TIME 67343 LOAD: AVG 0.327057 MAX 0.35701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67343 LOAD: AVG 0.327057 MAX 0.35701 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67343 LOAD: AVG 0.327057 MAX 0.344586 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67343 LDB: =============== DONE WITH MIGRATION ================ 67343 Info: useSync: 1 useProxySync: 0 PRESSURE: 45948500 203.465 19.6818 -3.01704 19.6818 145.392 -147.007 -3.01704 -147.007 -90.6622 GPRESSURE: 45948500 178.665 -63.153 35.6731 30.2155 139.974 -140.617 -2.2099 35.8661 -41.6437 PRESSAVG: 45948500 24.0446 19.2176 29.1379 19.2176 -40.1217 -20.0744 29.1379 -20.0744 8.04717 GPRESSAVG: 45948500 22.899 19.9949 30.0939 19.9666 -41.0335 -18.8979 30.9928 -21.432 9.4766 TIMING: 45948500 CPU: 67343.8, 0.00926003/step Wall: 67343.8, 0.00926003/step, 10.4214 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45948500 1963.2345 10588.6244 6986.1343 91.5016 -81501.4370 758.4389 0.0000 0.0000 24441.7205 -36671.7827 310.6086 -61113.5032 -36499.3945 311.7829 86.0649 92.3317 349960.5267 -2.6766 -2.8860 PRESSURE: 45949000 -871.69 -380.252 -344.888 -380.252 -504.679 -73.0027 -344.888 -73.0027 -475.306 GPRESSURE: 45949000 -791.034 -471.869 -422.703 -257.901 -402.945 -44.0819 -543.641 -163.191 -594.988 PRESSAVG: 45949000 77.5232 -13.4534 -19.4121 -13.4534 -80.9874 2.92425 -19.4121 2.92425 -25.8943 GPRESSAVG: 45949000 78.1514 -11.3411 -18.247 -13.0389 -79.9958 2.65898 -18.4443 3.50463 -28.5028 TIMING: 45949000 CPU: 67348.5, 0.00923594/step Wall: 67348.5, 0.00923594/step, 10.393 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45949000 1875.4859 10380.0401 6967.1570 83.4319 -81141.4111 408.8468 0.0000 0.0000 24453.3362 -36973.1132 310.7562 -61426.4494 -36793.1795 310.8937 -617.2252 -596.3223 350843.0967 -9.7862 -10.1157 PRESSURE: 45949500 -364.683 181.118 95.8903 181.118 -22.5346 -249.834 95.8903 -249.834 -22.3241 GPRESSURE: 45949500 -235.449 52.8551 -8.88037 259.126 5.01624 -169.19 -137.642 -293.49 -95.6713 PRESSAVG: 45949500 -26.6622 25.6252 32.6571 25.6252 77.6457 30.8442 32.6571 30.8442 15.5373 GPRESSAVG: 45949500 -25.0147 25.5196 32.8395 26.6746 78.7504 30.8258 31.4431 31.0405 14.728 TIMING: 45949500 CPU: 67353.1, 0.00920002/step Wall: 67353.1, 0.00920002/step, 10.3513 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45949500 1935.8372 10484.8736 6885.7814 85.6628 -81244.5419 424.9304 0.0000 0.0000 24465.3151 -36962.1415 310.9084 -61427.4566 -36790.4280 310.9729 -136.5138 -108.7014 350297.5077 22.1736 22.8212 LDB: ============= START OF LOAD BALANCING ============== 67357.4 LDB: ============== END OF LOAD BALANCING =============== 67357.4 LDB: =============== DONE WITH MIGRATION ================ 67357.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67357.7 LDB: Largest compute 3084 load 0.042932 is 13.1% of average load 0.328711 LDB: Average compute 0.011219 is 3.4% of average load 0.328711 LDB: TIME 67357.7 LOAD: AVG 0.328711 MAX 0.352187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67357.7 LOAD: AVG 0.328711 MAX 0.352187 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67357.7 LOAD: AVG 0.328711 MAX 0.346546 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67357.7 LDB: =============== DONE WITH MIGRATION ================ 67357.7 Info: useSync: 1 useProxySync: 0 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 -126.803 89.9844 -29.5387 89.9844 -354.185 44.8154 -29.5387 44.8154 -232.797 GPRESSURE: 45950000 -73.9971 114.639 -36.0743 67.4155 -363.575 -139.424 61.1563 35.241 -187.35 PRESSAVG: 45950000 -44.5283 12.5201 37.1655 12.5201 12.6433 -3.12664 37.1655 -3.12664 28.4875 GPRESSAVG: 45950000 -45.1978 11.9615 38.9405 13.0363 12.072 -2.8022 37.3542 -1.3014 29.4732 TIMING: 45950000 CPU: 67357.7, 0.00929232/step Wall: 67357.7, 0.00929232/step, 10.4539 hours remaining, 3914.324219 MB of memory 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 1922.6798 10482.5595 6932.0587 91.6766 -81304.9164 367.8182 0.0000 0.0000 24494.7701 -37013.3537 311.2827 -61508.1237 -36835.3477 311.2214 -237.9284 -208.3074 349477.8378 -1.1325 -1.2175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45950000 PRESSURE: 45950500 -53.0275 69.9825 -206.526 69.9825 553.346 -362.027 -206.526 -362.027 321.133 GPRESSURE: 45950500 -129.976 255.162 -154.837 22.8963 592.814 -322.605 -326.146 -317.154 343.292 PRESSAVG: 45950500 31.0947 -38.1975 -25.4786 -38.1975 -19.2165 -31.3047 -25.4786 -31.3047 8.73019 GPRESSAVG: 45950500 30.9295 -36.5559 -26.1275 -38.8165 -19.3837 -28.8312 -25.9278 -32.1183 8.31306 TIMING: 45950500 CPU: 67362.3, 0.00920432/step Wall: 67362.3, 0.00920432/step, 10.3536 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45950500 1872.6711 10479.1452 6927.4867 76.4590 -81314.4529 624.1762 0.0000 0.0000 24481.7063 -36852.8085 311.1167 -61334.5148 -36671.4515 310.7489 273.8174 268.7100 349916.5761 6.8695 6.6196 PRESSURE: 45951000 469.323 329.518 7.95192 329.518 62.5169 -625.16 7.95192 -625.16 54.654 GPRESSURE: 45951000 479.151 226.143 106.961 299.817 35.4825 -557.844 -193.775 -596.363 76.9539 PRESSAVG: 45951000 -18.0601 -21.8735 42.8082 -21.8735 58.2679 -87.361 42.8082 -87.361 -4.0403 GPRESSAVG: 45951000 -17.1578 -22.0412 42.3921 -21.119 59.161 -86.808 42.6576 -89.1734 -4.90952 TIMING: 45951000 CPU: 67366.9, 0.00920552/step Wall: 67366.9, 0.00920552/step, 10.3537 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45951000 1907.7197 10543.5006 6899.7746 74.7807 -81328.4531 640.0724 0.0000 0.0000 24340.1600 -36922.4451 309.3179 -61262.6051 -36741.0079 311.2870 195.4980 197.1957 350106.5208 12.0558 12.3646 LDB: ============= START OF LOAD BALANCING ============== 67372.1 LDB: ============== END OF LOAD BALANCING =============== 67372.1 LDB: =============== DONE WITH MIGRATION ================ 67372.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67372.5 LDB: Largest compute 3083 load 0.045982 is 14.0% of average load 0.328670 LDB: Average compute 0.011214 is 3.4% of average load 0.328670 LDB: TIME 67372.5 LOAD: AVG 0.32867 MAX 0.359169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67372.5 LOAD: AVG 0.32867 MAX 0.359169 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67372.5 LOAD: AVG 0.32867 MAX 0.346159 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67372.5 LDB: =============== DONE WITH MIGRATION ================ 67372.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45951500 79.7266 -15.3095 320.352 -15.3095 199.558 178.586 320.352 178.586 229.321 GPRESSURE: 45951500 198.182 -41.9546 351.862 -13.3467 245.231 135.896 139.476 240.363 138.142 PRESSAVG: 45951500 -42.0645 31.8157 3.42153 31.8157 15.2824 17.9043 3.42153 17.9043 -3.51353 GPRESSAVG: 45951500 -42.2949 32.9298 2.05693 31.8833 13.8831 15.7168 1.77981 17.7111 -2.26798 TIMING: 45951500 CPU: 67371.5, 0.00926794/step Wall: 67371.5, 0.00926794/step, 10.4226 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45951500 1915.8645 10565.3269 6863.8601 100.8952 -81629.6088 708.9385 0.0000 0.0000 24459.2465 -37015.4770 310.8313 -61474.7235 -36839.1141 310.6526 169.5350 193.8518 350141.4043 -10.0986 -10.2266 PRESSURE: 45952000 221.251 -65.9605 283.99 -65.9605 271.25 -239.457 283.99 -239.457 336.656 GPRESSURE: 45952000 325.236 -8.86258 282.042 -38.8084 329.335 -146.354 139.623 -147.013 260.955 PRESSAVG: 45952000 -13.5913 -15.8643 42.656 -15.8643 48.8443 4.75763 42.656 4.75763 8.71953 GPRESSAVG: 45952000 -13.8231 -15.2569 43.0243 -16.6883 48.5297 3.671 42.3479 4.38346 8.23574 TIMING: 45952000 CPU: 67376.2, 0.00924974/step Wall: 67376.2, 0.00924974/step, 10.4008 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45952000 1885.9031 10493.5124 6906.2068 96.4995 -81624.3821 825.5181 0.0000 0.0000 24398.7227 -37018.0196 310.0621 -61416.7423 -36846.0738 310.1863 276.3855 305.1753 349654.4930 14.6575 14.3141 PRESSURE: 45952500 -276.048 -3.33615 68.6842 -3.33615 -139.905 96.6716 68.6842 96.6716 660.865 GPRESSURE: 45952500 -230.992 -81.372 -48.3181 142.734 -106.174 96.8819 11.8779 27.1528 659.138 PRESSAVG: 45952500 -7.18393 -10.8197 21.6979 -10.8197 39.2903 -46.6716 21.6979 -46.6716 32.7901 GPRESSAVG: 45952500 -3.52293 -10.36 22.122 -11.9517 40.3396 -45.2919 20.721 -46.9136 33.6545 TIMING: 45952500 CPU: 67380.8, 0.00927269/step Wall: 67380.8, 0.00927269/step, 10.4253 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45952500 1932.9028 10654.7333 6937.6054 93.1108 -81461.9028 571.6158 0.0000 0.0000 24350.9383 -36920.9963 309.4549 -61271.9346 -36749.0344 310.5578 81.6373 107.3242 351443.4982 21.6322 23.4904 LDB: ============= START OF LOAD BALANCING ============== 67387 LDB: ============== END OF LOAD BALANCING =============== 67387 LDB: =============== DONE WITH MIGRATION ================ 67387 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67387.3 LDB: Largest compute 3083 load 0.044076 is 13.5% of average load 0.327394 LDB: Average compute 0.011214 is 3.4% of average load 0.327394 LDB: TIME 67387.3 LOAD: AVG 0.327394 MAX 0.360931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67387.3 LOAD: AVG 0.327394 MAX 0.360931 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67387.3 LOAD: AVG 0.327394 MAX 0.344985 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67387.4 LDB: =============== DONE WITH MIGRATION ================ 67387.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45953000 -139.536 137.41 -17.0162 137.41 -725.234 34.1061 -17.0162 34.1061 -365.617 GPRESSURE: 45953000 32.6012 67.9874 28.7934 30.973 -799.567 90.2555 -209.084 -31.8283 -432.888 PRESSAVG: 45953000 11.6135 -22.3159 -5.36207 -22.3159 -0.384522 -48.3414 -5.36207 -48.3414 -2.44839 GPRESSAVG: 45953000 12.7254 -23.2856 -8.15147 -24.185 -2.51851 -48.9221 -4.85306 -47.2781 -1.31171 TIMING: 45953000 CPU: 67385.4, 0.00928507/step Wall: 67385.4, 0.00928507/step, 10.438 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45953000 1934.8425 10492.4890 6855.3916 73.1735 -81525.6610 604.7610 0.0000 0.0000 24612.2604 -36952.7430 312.7758 -61565.0034 -36772.2129 310.9144 -410.1294 -399.9516 350918.2033 2.9269 2.9651 PRESSURE: 45953500 116.443 -137.979 392.098 -137.979 287.468 -235.777 392.098 -235.777 -128.181 GPRESSURE: 45953500 43.9971 -172.471 307.934 -22.9417 389.741 -284.595 341.556 -264.651 -166.958 PRESSAVG: 45953500 -5.89936 38.9207 55.8803 38.9207 32.5332 -16.7255 55.8803 -16.7255 -3.14748 GPRESSAVG: 45953500 -7.27253 42.3772 55.9455 39.1932 32.3468 -14.7811 54.9963 -16.786 -3.69564 TIMING: 45953500 CPU: 67390.1, 0.00923151/step Wall: 67390.1, 0.00923151/step, 10.3765 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45953500 1921.4244 10409.4916 6933.5958 89.7957 -81656.3710 895.2631 0.0000 0.0000 24503.0434 -36903.7571 311.3879 -61406.8004 -36737.5439 310.6156 91.9100 88.9267 350362.1073 7.8288 7.1262 PRESSURE: 45954000 -221.6 78.5836 -257.782 78.5836 115.226 -285.887 -257.782 -285.887 -3.79519 GPRESSURE: 45954000 -80.3193 -12.688 -269.995 49.3851 88.8566 -261.726 -218.314 -369.654 -42.1566 PRESSAVG: 45954000 1.62187 -16.0275 33.0707 -16.0275 27.7753 9.38114 33.0707 9.38114 -9.85613 GPRESSAVG: 45954000 2.4166 -16.5125 36.0265 -15.0874 26.2877 8.29358 30.842 11.5128 -10.2465 TIMING: 45954000 CPU: 67394.7, 0.00920346/step Wall: 67394.7, 0.00920346/step, 10.3437 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45954000 1894.3267 10463.2864 6921.4763 107.3464 -81551.2785 597.2679 0.0000 0.0000 24234.7716 -37332.8032 307.9786 -61567.5748 -37158.0069 309.9029 -36.7230 -11.2064 350372.4334 6.5137 6.1526 PRESSURE: 45954500 -404.743 199.436 -226.654 199.436 -236.129 12.7596 -226.654 12.7596 138.101 GPRESSURE: 45954500 -528.407 -77.8471 -250.986 200.181 -26.2465 276.359 186.465 85.8949 143.745 PRESSAVG: 45954500 37.5343 -18.2544 -0.0734307 -18.2544 19.469 -24.5918 -0.0734307 -24.5918 14.7955 GPRESSAVG: 45954500 37.5291 -19.2059 -2.61305 -17.6769 18.835 -23.9278 2.45704 -22.2237 14.0194 TIMING: 45954500 CPU: 67399.2, 0.00917784/step Wall: 67399.2, 0.00917784/step, 10.3136 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45954500 1934.9211 10593.0474 6945.1443 87.3934 -81578.3756 693.2947 0.0000 0.0000 24297.6105 -37026.9642 308.7772 -61324.5748 -36847.6125 309.9254 -167.5903 -136.9697 350541.6312 23.9329 23.4612 LDB: ============= START OF LOAD BALANCING ============== 67401.7 LDB: ============== END OF LOAD BALANCING =============== 67401.7 LDB: =============== DONE WITH MIGRATION ================ 67401.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67402.1 LDB: Largest compute 3084 load 0.045512 is 13.8% of average load 0.329442 LDB: Average compute 0.011246 is 3.4% of average load 0.329442 LDB: TIME 67402.1 LOAD: AVG 0.329442 MAX 0.355223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67402.1 LOAD: AVG 0.329442 MAX 0.355223 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67402.1 LOAD: AVG 0.329442 MAX 0.346988 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67402.1 LDB: =============== DONE WITH MIGRATION ================ 67402.1 Info: useSync: 1 useProxySync: 0 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 443.277 101.982 -279.337 101.982 183.532 -73.9466 -279.337 -73.9466 262.091 GPRESSURE: 45955000 438.192 11.7403 -165.82 127.199 110.178 -27.9088 -406.749 -28.0267 363.225 PRESSAVG: 45955000 -0.175031 19.1381 12.0291 19.1381 -19.6409 -4.88618 12.0291 -4.88618 1.62919 GPRESSAVG: 45955000 -1.93567 20.9093 12.4623 20.0462 -20.8114 -3.11802 10.3034 -5.86069 1.54096 TIMING: 45955000 CPU: 67403.9, 0.00925215/step Wall: 67403.9, 0.00925215/step, 10.3958 hours remaining, 3914.324219 MB of memory 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 1908.2170 10454.7287 6900.3101 93.7558 -81509.9550 664.1969 0.0000 0.0000 24367.1277 -37121.6189 309.6606 -61488.7465 -36938.7076 311.0435 296.3002 303.8650 351386.6672 -6.0622 -7.0687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45955000 PRESSURE: 45955500 -169.382 182.297 -89.9834 182.297 -54.8017 -64.9026 -89.9834 -64.9026 -263.506 GPRESSURE: 45955500 -11.3938 -24.816 -44.2409 201.998 -91.7383 24.3147 -139.666 -48.4724 -291.633 PRESSAVG: 45955500 -48.4807 12.8534 1.05145 12.8534 18.5167 -27.0406 1.05145 -27.0406 -7.58521 GPRESSAVG: 45955500 -47.3643 13.5717 0.489612 12.661 17.6955 -27.6068 1.21107 -28.2409 -8.00336 TIMING: 45955500 CPU: 67408.5, 0.00923591/step Wall: 67408.5, 0.00923591/step, 10.3763 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45955500 1914.7300 10410.5733 6928.1262 94.6627 -81366.3768 681.9286 0.0000 0.0000 24708.7019 -36627.6541 314.0014 -61336.3560 -36447.1654 310.6395 -162.5632 -131.5883 351486.8355 -12.5164 -12.5574 PRESSURE: 45956000 18.5414 -62.2327 23.45 -62.2327 -11.9128 -167.316 23.45 -167.316 7.57897 GPRESSURE: 45956000 96.2671 -152.005 188.68 109.172 -36.41 -69.1625 -125.986 -62.3974 57.2994 PRESSAVG: 45956000 40.3742 -51.2856 45.6999 -51.2856 -6.02512 -17.9919 45.6999 -17.9919 -1.51604 GPRESSAVG: 45956000 40.6289 -49.6413 47.0307 -50.7016 -6.8065 -19.8396 45.9463 -18.6727 -1.29406 TIMING: 45956000 CPU: 67413.2, 0.00934855/step Wall: 67413.2, 0.00934855/step, 10.5015 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45956000 1896.6108 10470.6278 6920.3134 88.6342 -81626.5200 755.3783 0.0000 0.0000 24486.4293 -37008.5262 311.1767 -61494.9555 -36835.1216 311.5198 4.7359 39.0522 351252.2223 10.9444 10.8428 LDB: ============= START OF LOAD BALANCING ============== 67416.5 LDB: ============== END OF LOAD BALANCING =============== 67416.5 LDB: =============== DONE WITH MIGRATION ================ 67416.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67416.9 LDB: Largest compute 3083 load 0.047362 is 14.4% of average load 0.328523 LDB: Average compute 0.011252 is 3.4% of average load 0.328523 LDB: TIME 67416.9 LOAD: AVG 0.328523 MAX 0.353699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67416.9 LOAD: AVG 0.328523 MAX 0.353699 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67416.9 LOAD: AVG 0.328523 MAX 0.346368 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67416.9 LDB: =============== DONE WITH MIGRATION ================ 67416.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45956500 -346.154 -116.729 314.125 -116.729 -546.813 -365.704 314.125 -365.704 -188.897 GPRESSURE: 45956500 -318.107 -189.298 390.355 -3.70282 -476.281 -470.19 479.845 -451.401 -183.34 PRESSAVG: 45956500 -8.02869 1.95755 13.1055 1.95755 -3.9714 -36.6863 13.1055 -36.6863 -16.4795 GPRESSAVG: 45956500 -7.49531 3.22439 12.3237 2.07388 -3.39772 -36.2736 15.0275 -38.0417 -16.6088 TIMING: 45956500 CPU: 67417.8, 0.00921113/step Wall: 67417.8, 0.00921114/step, 10.3459 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45956500 1920.4624 10420.2282 6941.8154 100.6449 -81000.3384 570.9999 0.0000 0.0000 24275.0075 -36771.1801 308.4900 -61046.1875 -36595.6666 311.5875 -360.6213 -325.9095 353150.4012 -9.4932 -9.1673 PRESSURE: 45957000 -55.7305 -51.0675 104.905 -51.0675 -11.2705 228.85 104.905 228.85 195.186 GPRESSURE: 45957000 19.8798 130.156 124.993 -76.7516 36.4471 147.452 250.157 195.922 128.962 PRESSAVG: 45957000 41.9499 4.96913 29.7457 4.96913 11.8463 -35.0557 29.7457 -35.0557 34.9311 GPRESSAVG: 45957000 41.8304 4.11469 30.1697 3.72576 12.1882 -35.3749 30.6607 -34.642 34.8038 TIMING: 45957000 CPU: 67422.4, 0.00923236/step Wall: 67422.4, 0.00923236/step, 10.3685 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45957000 1850.9186 10565.2794 6919.9147 91.3281 -81360.3134 427.6603 0.0000 0.0000 24656.2945 -36848.9177 313.3354 -61505.2122 -36679.1938 311.3200 42.7285 61.7631 348490.7260 29.5757 29.6075 PRESSURE: 45957500 80.4025 71.4911 -110.691 71.4911 181.988 333.583 -110.691 333.583 237.54 GPRESSURE: 45957500 64.9238 29.0164 -267.878 -19.8973 255.329 340.527 -120.377 246.246 194.027 PRESSAVG: 45957500 26.1499 -55.2274 0.862694 -55.2274 -30.2543 -4.00179 0.862694 -4.00179 -20.7394 GPRESSAVG: 45957500 24.7143 -55.765 1.05465 -54.5426 -28.365 -3.64297 -1.20143 -3.6636 -20.9515 TIMING: 45957500 CPU: 67427, 0.00925684/step Wall: 67427, 0.00925684/step, 10.3947 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45957500 1941.5314 10526.5929 6872.7919 82.0400 -81113.9472 372.4084 0.0000 0.0000 24359.1656 -36959.4170 309.5594 -61318.5827 -36781.7600 310.5253 166.6437 171.4267 349157.4394 -8.2813 -8.2007 LDB: ============= START OF LOAD BALANCING ============== 67431.3 LDB: ============== END OF LOAD BALANCING =============== 67431.3 LDB: =============== DONE WITH MIGRATION ================ 67431.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67431.7 LDB: Largest compute 3083 load 0.044497 is 13.5% of average load 0.329457 LDB: Average compute 0.011279 is 3.4% of average load 0.329457 LDB: TIME 67431.7 LOAD: AVG 0.329457 MAX 0.352434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67431.7 LOAD: AVG 0.329457 MAX 0.352434 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67431.7 LOAD: AVG 0.329457 MAX 0.347197 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67431.7 LDB: =============== DONE WITH MIGRATION ================ 67431.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45958000 -585.354 -87.2999 3.3498 -87.2999 -262.732 -328.983 3.3498 -328.983 -416.788 GPRESSURE: 45958000 -556.578 -78.7764 -64.3048 -159.383 -275.007 -402.611 -39.3124 -320.107 -374.452 PRESSAVG: 45958000 11.0715 -27.5149 3.17458 -27.5149 -100.007 -48.5405 3.17458 -48.5405 11.2157 GPRESSAVG: 45958000 10.4715 -26.9757 3.54726 -25.891 -99.8935 -47.7869 7.34506 -48.387 10.0846 TIMING: 45958000 CPU: 67431.6, 0.00922109/step Wall: 67431.6, 0.00922109/step, 10.3532 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45958000 1881.7367 10341.1758 6971.7389 93.6550 -80999.2954 359.8401 0.0000 0.0000 24330.1990 -37020.9500 309.1913 -61351.1490 -36849.7638 309.6219 -421.6249 -402.0123 350374.8305 -25.9067 -26.4458 PRESSURE: 45958500 -134.409 -333.421 143.181 -333.421 1.28065 251.676 143.181 251.676 -529.721 GPRESSURE: 45958500 -187.86 -204.544 182.6 -376.488 85.9191 127.322 153.707 182.375 -484.692 PRESSAVG: 45958500 -15.219 -10.3727 25.6321 -10.3727 42.4153 12.3194 25.6321 12.3194 22.8728 GPRESSAVG: 45958500 -16.2282 -9.29819 26.2735 -11.0374 43.9343 11.4655 27.3033 13.6072 21.7707 TIMING: 45958500 CPU: 67436.2, 0.00922175/step Wall: 67436.2, 0.00922175/step, 10.3527 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45958500 1929.1583 10368.3743 6919.7103 104.4673 -81299.4725 464.3657 0.0000 0.0000 24449.8804 -37063.5162 310.7123 -61513.3966 -36879.3271 309.8131 -220.9499 -195.5441 350556.2983 16.6897 16.4923 PRESSURE: 45959000 -220.34 -138.995 315.626 -138.995 -363.423 -185.833 315.626 -185.833 48.3441 GPRESSURE: 45959000 -64.8745 -169.964 238.136 -207.468 -407.418 -304.21 310.749 -196.229 -62.7438 PRESSAVG: 45959000 5.49606 1.72026 71.9958 1.72026 -6.01981 -34.5733 71.9958 -34.5733 10.5255 GPRESSAVG: 45959000 3.04467 -1.2279 73.9016 1.51566 -7.76348 -33.8347 69.5056 -34.2692 9.98485 TIMING: 45959000 CPU: 67440.8, 0.00919897/step Wall: 67440.8, 0.00919897/step, 10.3258 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45959000 1923.4634 10524.3148 6899.2282 82.2827 -81033.2021 610.0508 0.0000 0.0000 24324.3333 -36669.5289 309.1168 -60993.8622 -36492.5961 311.0972 -178.4732 -178.3455 352006.6942 3.3339 1.7553 LDB: ============= START OF LOAD BALANCING ============== 67446.1 LDB: ============== END OF LOAD BALANCING =============== 67446.1 LDB: =============== DONE WITH MIGRATION ================ 67446.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67446.4 LDB: Largest compute 666 load 0.041318 is 12.6% of average load 0.328602 LDB: Average compute 0.011257 is 3.4% of average load 0.328602 LDB: TIME 67446.4 LOAD: AVG 0.328602 MAX 0.348961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67446.4 LOAD: AVG 0.328602 MAX 0.348961 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67446.4 LOAD: AVG 0.328602 MAX 0.346236 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67446.4 LDB: =============== DONE WITH MIGRATION ================ 67446.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45959500 -362.652 -129.95 -74.9158 -129.95 -205.316 327.329 -74.9158 327.329 -509.109 GPRESSURE: 45959500 -332.571 -62.7461 -11.9815 -185.927 -249.506 320.174 -188.69 182.222 -299.652 PRESSAVG: 45959500 -0.954295 -56.6683 4.89841 -56.6683 72.2103 -28.1345 4.89841 -28.1345 12.9054 GPRESSAVG: 45959500 -2.31849 -56.5565 5.3322 -57.493 72.801 -28.1991 7.19842 -29.0061 12.4218 TIMING: 45959500 CPU: 67445.5, 0.0092357/step Wall: 67445.5, 0.0092357/step, 10.3658 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45959500 1932.1176 10442.1124 6922.8389 86.7378 -80993.0736 274.8579 0.0000 0.0000 24458.7407 -36875.6683 310.8249 -61334.4090 -36688.8948 310.5251 -359.0258 -293.9097 349470.1317 28.0538 27.6348 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 -121.58 161.787 -53.9957 161.787 348.41 406.265 -53.9957 406.265 -0.474856 GPRESSURE: 45960000 -85.9451 99.1576 -171.448 73.0361 310.206 366.063 -128.191 368.389 23.5491 PRESSAVG: 45960000 24.3865 -34.0132 -13.9581 -34.0132 36.5127 -3.47398 -13.9581 -3.47398 6.4484 GPRESSAVG: 45960000 25.6315 -32.7602 -15.1353 -32.8969 35.2894 -3.49601 -13.9182 -4.34438 6.08032 TIMING: 45960000 CPU: 67450.1, 0.00920072/step Wall: 67450.1, 0.00920072/step, 10.3253 hours remaining, 3914.324219 MB of memory 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 1854.3932 10476.7895 6926.4061 105.4638 -81253.8238 622.2295 0.0000 0.0000 24502.3087 -36766.2331 311.3785 -61268.5417 -36587.9564 311.3336 75.4517 82.6034 350959.4382 22.4492 22.3337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45960000 PRESSURE: 45960500 -241.497 251.247 94.6651 251.247 -771.033 -316.925 94.6651 -316.925 -294.737 GPRESSURE: 45960500 -159.681 172.904 117.891 91.7165 -700.182 -228.548 -5.37944 -368.404 -365.855 PRESSAVG: 45960500 -62.1713 25.5265 11.5137 25.5265 19.4455 41.8305 11.5137 41.8305 0.974675 GPRESSAVG: 45960500 -60.4827 25.4596 10.5873 23.2183 19.8146 43.0452 11.6328 42.9453 1.24565 TIMING: 45960500 CPU: 67454.7, 0.00928487/step Wall: 67454.7, 0.00928487/step, 10.4184 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45960500 1866.6835 10504.6428 6870.3351 88.6720 -81272.8475 339.9973 0.0000 0.0000 24443.4719 -37159.0450 310.6308 -61602.5168 -36978.5377 310.2715 -435.7554 -408.5726 349888.1921 -13.9170 -13.1408 LDB: ============= START OF LOAD BALANCING ============== 67460.8 LDB: ============== END OF LOAD BALANCING =============== 67460.8 LDB: =============== DONE WITH MIGRATION ================ 67460.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67461.2 LDB: Largest compute 3084 load 0.042568 is 13.0% of average load 0.328672 LDB: Average compute 0.011235 is 3.4% of average load 0.328672 LDB: TIME 67461.2 LOAD: AVG 0.328672 MAX 0.35203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67461.2 LOAD: AVG 0.328672 MAX 0.35203 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67461.2 LOAD: AVG 0.328672 MAX 0.345809 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67461.2 LDB: =============== DONE WITH MIGRATION ================ 67461.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45961000 83.5814 -105.435 -10.5812 -105.435 85.0378 284.968 -10.5812 284.968 64.5764 GPRESSURE: 45961000 99.8754 -60.3062 -64.8913 -84.1879 60.0173 345.049 -9.02805 275.707 18.9684 PRESSAVG: 45961000 -28.1204 -12.5787 15.5304 -12.5787 65.2775 -29.3258 15.5304 -29.3258 -5.41937 GPRESSAVG: 45961000 -28.4493 -14.1182 16.5096 -11.4111 65.9995 -29.5653 12.9854 -31.3115 -4.16344 TIMING: 45961000 CPU: 67459.3, 0.00923805/step Wall: 67459.3, 0.00923805/step, 10.3646 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45961000 1899.4884 10362.5350 6961.3067 89.9499 -81405.8177 391.2742 0.0000 0.0000 24329.2908 -37371.9726 309.1798 -61701.2635 -37189.5895 309.9135 77.7319 59.6204 350050.4822 10.5792 11.1289 PRESSURE: 45961500 529.992 -332.788 37.4052 -332.788 80.1023 -280.308 37.4052 -280.308 297.584 GPRESSURE: 45961500 581.989 -255.044 39.0941 -385.934 31.3297 -283.581 34.4441 -402.259 403.624 PRESSAVG: 45961500 -26.6805 28.4694 37.6166 28.4694 17.2011 -27.4112 37.6166 -27.4112 27.8544 GPRESSAVG: 45961500 -27.589 28.5095 38.3743 28.1006 16.0966 -26.5312 36.8086 -26.2663 28.9649 TIMING: 45961500 CPU: 67463.9, 0.00922754/step Wall: 67463.9, 0.00922754/step, 10.3515 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45961500 1874.2927 10253.4745 6900.9158 121.1759 -81648.0019 661.9096 0.0000 0.0000 24393.1302 -37443.1033 309.9911 -61836.2335 -37252.6154 308.8811 302.5594 338.9808 350262.7818 6.1250 5.8242 PRESSURE: 45962000 760.696 85.1922 149.872 85.1922 -101.869 -260.128 149.872 -260.128 554.269 GPRESSURE: 45962000 608.23 34.876 195.559 -46.6431 201.074 -275.457 260.16 -162.389 448.001 PRESSAVG: 45962000 -2.54799 -9.66115 -30.4474 -9.66115 42.3142 -27.5839 -30.4474 -27.5839 5.3492 GPRESSAVG: 45962000 -1.19274 -9.98514 -28.92 -9.86289 43.375 -30.0325 -28.8855 -28.5052 3.97693 TIMING: 45962000 CPU: 67468.5, 0.00920384/step Wall: 67468.5, 0.00920384/step, 10.3236 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45962000 1917.9262 10501.2277 6892.1646 93.1174 -81845.7054 823.3116 0.0000 0.0000 24325.4037 -37292.5542 309.1304 -61617.9579 -37112.8366 308.7548 404.3652 419.1017 349006.1412 15.0385 15.3864 PRESSURE: 45962500 -191.66 -222.157 -24.794 -222.157 -91.9459 -11.4161 -24.794 -11.4161 182.864 GPRESSURE: 45962500 -146.62 -319.178 207.159 -88.0893 -7.89361 -49.2159 -64.1113 -62.2515 170.33 PRESSAVG: 45962500 -13.3305 15.5055 -10.4708 15.5055 6.38133 -52.5893 -10.4708 -52.5893 33.5307 GPRESSAVG: 45962500 -14.4901 15.2161 -9.54833 14.5978 6.46082 -51.383 -9.71984 -52.6159 34.9993 TIMING: 45962500 CPU: 67473.1, 0.00922443/step Wall: 67473.1, 0.00922443/step, 10.3455 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45962500 1894.0078 10388.2050 6869.2482 88.6736 -81767.1347 614.8138 0.0000 0.0000 24331.1381 -37581.0482 309.2033 -61912.1863 -37398.2303 309.3864 -33.5808 5.2721 347520.8757 8.8605 8.9900 LDB: ============= START OF LOAD BALANCING ============== 67475.6 LDB: ============== END OF LOAD BALANCING =============== 67475.6 LDB: =============== DONE WITH MIGRATION ================ 67475.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67476 LDB: Largest compute 454 load 0.043709 is 13.3% of average load 0.329286 LDB: Average compute 0.011278 is 3.4% of average load 0.329286 LDB: TIME 67476 LOAD: AVG 0.329286 MAX 0.354024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67476 LOAD: AVG 0.329286 MAX 0.354024 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67476 LOAD: AVG 0.329286 MAX 0.3469 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67476 LDB: =============== DONE WITH MIGRATION ================ 67476 Info: useSync: 1 useProxySync: 0 PRESSURE: 45963000 -235.576 17.8528 -348.265 17.8528 -33.2668 -237.085 -348.265 -237.085 9.57211 GPRESSURE: 45963000 -119.224 -35.444 -458.898 -210.114 -92.5673 -78.1025 -184.643 -377.781 -30.0813 PRESSAVG: 45963000 -56.6548 -1.9747 40.4485 -1.9747 27.7142 -28.7909 40.4485 -28.7909 69.9068 GPRESSAVG: 45963000 -57.7392 -1.70989 39.9005 -1.77017 25.8987 -26.1723 40.9305 -31.7644 70.0337 TIMING: 45963000 CPU: 67477.8, 0.00926232/step Wall: 67477.8, 0.00926232/step, 10.3867 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45963000 1849.2264 10506.8583 6940.2207 86.4013 -81543.2117 607.1914 0.0000 0.0000 24272.0440 -37281.2695 308.4523 -61553.3135 -37104.5495 307.7574 -86.4237 -80.6242 350460.7292 13.6554 12.7310 PRESSURE: 45963500 -797.603 -192.008 66.0942 -192.008 -322.822 99.5901 66.0942 99.5901 -102.951 GPRESSURE: 45963500 -832.475 -163.585 12.131 -273.445 -297.466 44.709 122.403 16.5228 20.5992 PRESSAVG: 45963500 -32.2988 12.8483 -28.7982 12.8483 74.497 -21.2683 -28.7982 -21.2683 -7.14892 GPRESSAVG: 45963500 -33.0163 11.583 -29.0996 13.959 75.261 -22.1309 -28.3566 -17.4449 -6.07108 TIMING: 45963500 CPU: 67482.4, 0.00927136/step Wall: 67482.4, 0.00927136/step, 10.3955 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45963500 1969.8564 10347.9981 6876.0723 84.4390 -81291.5687 502.5990 0.0000 0.0000 24364.1310 -37146.4727 309.6225 -61510.6038 -36963.9538 310.0983 -407.7918 -369.7806 350808.9036 11.6831 12.0579 PRESSURE: 45964000 -703.143 56.5034 368.989 56.5034 -38.126 -7.34948 368.989 -7.34948 -89.5508 GPRESSURE: 45964000 -673.045 62.7245 319.442 183.684 -49.6245 -220.574 376.446 214.609 -63.3187 PRESSAVG: 45964000 -44.6687 41.6692 -48.2557 41.6692 43.6895 -48.4661 -48.2557 -48.4661 -9.29828 GPRESSAVG: 45964000 -43.7843 41.915 -46.9757 43.1896 45.3851 -47.0362 -47.6728 -49.2249 -9.46968 TIMING: 45964000 CPU: 67487.1, 0.00930883/step Wall: 67487.1, 0.00930883/step, 10.4362 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45964000 1948.4532 10293.0887 6836.8342 96.0766 -81453.1608 567.2110 0.0000 0.0000 24416.6242 -37294.8730 310.2896 -61711.4972 -37114.0230 309.6714 -276.9399 -261.9960 350668.4924 -3.4259 -2.6229 LDB: ============= START OF LOAD BALANCING ============== 67490.5 LDB: ============== END OF LOAD BALANCING =============== 67490.5 LDB: =============== DONE WITH MIGRATION ================ 67490.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67490.9 LDB: Largest compute 3084 load 0.042849 is 13.1% of average load 0.327675 LDB: Average compute 0.011238 is 3.4% of average load 0.327675 LDB: TIME 67490.9 LOAD: AVG 0.327675 MAX 0.362304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3914.32 MB LDB: TIME 67490.9 LOAD: AVG 0.327675 MAX 0.362304 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: TIME 67490.9 LOAD: AVG 0.327675 MAX 0.345428 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3914.32 MB LDB: ============== END OF LOAD BALANCING =============== 67490.9 LDB: =============== DONE WITH MIGRATION ================ 67490.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45964500 -50.7213 -218.05 -619.445 -218.05 423.793 118.268 -619.445 118.268 -366.714 GPRESSURE: 45964500 -70.6042 -131.058 -540.549 -180.495 387.875 193.304 -507.417 106.843 -233.814 PRESSAVG: 45964500 -61.3748 7.23087 -23.5559 7.23087 91.2572 18.1618 -23.5559 18.1618 23.1644 GPRESSAVG: 45964500 -62.5925 7.56761 -24.1588 7.66943 92.8642 19.6397 -24.6835 16.7917 22.7389 TIMING: 45964500 CPU: 67491.7, 0.00930353/step Wall: 67491.7, 0.00930353/step, 10.429 hours remaining, 3914.324219 MB of memory in use. ENERGY: 45964500 1899.7822 10480.0607 6916.1183 98.7414 -81623.6698 647.0480 0.0000 0.0000 24473.6090 -37108.3101 311.0138 -61581.9192 -36929.6951 310.1801 2.1191 27.8191 349600.6512 17.6823 17.6702 PRESSURE: 45965000 194.641 -27.8262 -286.934 -27.8262 -375.019 -326.166 -286.934 -326.166 -396.411 GPRESSURE: 45965000 84.2823 -137.515 -170.838 -10.438 -220.751 -229.624 -181.612 -404.899 -411.773 PRESSAVG: 45965000 -29.9735 -32.5768 -15.0499 -32.5768 87.0756 -12.6345 -15.0499 -12.6345 -8.74907 GPRESSAVG: 45965000 -30.4144 -33.4634 -14.2955 -33.5777 88.0505 -12.7486 -14.7361 -10.0698 -6.58903 TIMING: 45965000 CPU: 67496.3, 0.00925772/step Wall: 67496.3, 0.00925772/step, 10.3764 hours remaining, 3920.324219 MB of memory 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 1884.8314 10383.7328 6942.8326 81.2468 -81346.1966 651.4003 0.0000 0.0000 24353.5999 -37048.5528 309.4887 -61402.1527 -36873.7085 309.2776 -192.2629 -182.7473 350074.6734 16.1177 17.0157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45965000 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: 45965500 -375.932 -133.456 -382.961 -133.456 -283.963 193.959 -382.961 193.959 -23.2573 GPRESSURE: 45965500 -231.309 -195.264 -316.486 -199.532 -346.758 233.522 -249.68 316.725 -66.6505 PRESSAVG: 45965500 80.434 5.46807 23.5423 5.46807 -34.8389 -22.3018 23.5423 -22.3018 -28.1934 GPRESSAVG: 45965500 82.2013 6.40351 22.8203 6.21984 -35.7206 -23.1044 24.2784 -23.0553 -30.8454 TIMING: 45965500 CPU: 67501, 0.00924678/step Wall: 67501, 0.00924678/step, 10.3628 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45965500 1921.8437 10399.6400 6880.8773 113.0443 -81519.8726 659.5826 0.0000 0.0000 24508.5288 -37036.3558 311.4576 -61544.8846 -36861.0775 310.7262 -227.7177 -214.9060 349895.7659 5.8006 5.2118 LDB: ============= START OF LOAD BALANCING ============== 67505.3 LDB: ============== END OF LOAD BALANCING =============== 67505.3 LDB: =============== DONE WITH MIGRATION ================ 67505.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67505.6 LDB: Largest compute 3083 load 0.046396 is 14.2% of average load 0.327846 LDB: Average compute 0.011207 is 3.4% of average load 0.327846 LDB: TIME 67505.6 LOAD: AVG 0.327846 MAX 0.356334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67505.6 LOAD: AVG 0.327846 MAX 0.356334 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67505.6 LOAD: AVG 0.327846 MAX 0.345586 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67505.7 LDB: =============== DONE WITH MIGRATION ================ 67505.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45966000 359.956 85.0229 22.3573 85.0229 -649.828 -158.167 22.3573 -158.167 -39.3129 GPRESSURE: 45966000 257.933 79.5858 -9.31876 49.6759 -504.904 -151.35 -66.8268 -360.261 -42.2835 PRESSAVG: 45966000 -33.0303 -39.4998 -40.959 -39.4998 -34.2101 -50.6648 -40.959 -50.6648 -40.9981 GPRESSAVG: 45966000 -34.0047 -40.4599 -41.5731 -40.6552 -34.7472 -51.332 -40.6952 -50.7589 -40.8667 TIMING: 45966000 CPU: 67505.6, 0.00925003/step Wall: 67505.6, 0.00925003/step, 10.3652 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45966000 1921.3983 10452.3924 6893.2789 91.1764 -81294.4343 413.5151 0.0000 0.0000 24574.2721 -36948.4011 312.2930 -61522.6732 -36765.9000 310.3477 -109.7284 -96.4180 350961.6936 -36.0795 -36.5395 PRESSURE: 45966500 369.663 245.432 -442.141 245.432 -15.2288 -106.308 -442.141 -106.308 308.998 GPRESSURE: 45966500 378.565 226.601 -365.761 397.411 -6.07495 -250.318 -377.463 -204.392 363.533 PRESSAVG: 45966500 -52.0696 19.558 14.1933 19.558 -10.914 -13.0878 14.1933 -13.0878 -12.3695 GPRESSAVG: 45966500 -50.2364 19.522 14.7342 22.4001 -11.2597 -14.2652 13.792 -14.0052 -12.4695 TIMING: 45966500 CPU: 67510.2, 0.0092705/step Wall: 67510.2, 0.0092705/step, 10.3868 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45966500 1933.5576 10410.6802 6941.6076 91.9301 -81658.8177 736.4197 0.0000 0.0000 24375.9785 -37168.6440 309.7731 -61544.6225 -36983.1700 310.2635 221.1439 245.3411 349662.5433 -25.1177 -24.6552 PRESSURE: 45967000 269.68 135.13 165.446 135.13 568.209 138.481 165.446 138.481 128.5 GPRESSURE: 45967000 273.498 -73.2474 -70.3954 7.11028 647.248 172.217 181.285 47.5344 17.7636 PRESSAVG: 45967000 -15.8482 -53.1411 -40.6813 -53.1411 11.8919 -82.097 -40.6813 -82.097 -2.57176 GPRESSAVG: 45967000 -15.3216 -50.9065 -40.12 -56.3012 13.5969 -81.429 -40.481 -83.06 -1.37781 TIMING: 45967000 CPU: 67514.9, 0.00931172/step Wall: 67514.9, 0.00931172/step, 10.4317 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45967000 1929.3676 10489.7795 6981.2769 89.8948 -81414.1873 535.1867 0.0000 0.0000 24430.5355 -36958.1462 310.4664 -61388.6817 -36775.6594 311.1370 322.1298 312.8364 349482.5710 -2.1760 -1.0342 LDB: ============= START OF LOAD BALANCING ============== 67520.2 LDB: ============== END OF LOAD BALANCING =============== 67520.2 LDB: =============== DONE WITH MIGRATION ================ 67520.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67520.5 LDB: Largest compute 1316 load 0.041437 is 12.6% of average load 0.329499 LDB: Average compute 0.011231 is 3.4% of average load 0.329499 LDB: TIME 67520.5 LOAD: AVG 0.329499 MAX 0.359104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67520.5 LOAD: AVG 0.329499 MAX 0.359104 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67520.5 LOAD: AVG 0.329499 MAX 0.347298 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67520.5 LDB: =============== DONE WITH MIGRATION ================ 67520.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45967500 125.034 5.65282 -59.8723 5.65282 -335.21 -79.0379 -59.8723 -79.0379 -430.964 GPRESSURE: 45967500 125.629 -246.201 117.709 172.214 -257.891 -12.2674 -142.015 -141.474 -456.699 PRESSAVG: 45967500 -17.0535 -20.437 -65.3258 -20.437 33.0121 -3.56853 -65.3258 -3.56853 6.49506 GPRESSAVG: 45967500 -16.7877 -20.3394 -63.8639 -19.6833 31.8486 -4.33942 -65.2838 -3.28693 7.22126 TIMING: 45967500 CPU: 67519.6, 0.00934894/step Wall: 67519.6, 0.00934894/step, 10.4721 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45967500 1945.8941 10470.6296 6927.6646 91.1150 -81439.4768 645.3763 0.0000 0.0000 24373.3121 -36985.4850 309.7392 -61358.7972 -36809.6832 310.0194 -213.7133 -196.3206 350019.3833 7.4845 7.4274 PRESSURE: 45968000 -188.652 -27.5338 -142.145 -27.5338 -140.576 -105.105 -142.145 -105.105 -472.204 GPRESSURE: 45968000 -164.834 69.6101 -92.6634 -96.6401 -76.2452 -102.283 -350.666 -67.8948 -451.566 PRESSAVG: 45968000 -12.2899 -26.6734 -2.26516 -26.6734 34.2911 -33.6332 -2.26516 -33.6332 -10.2637 GPRESSAVG: 45968000 -12.0455 -25.6121 -1.03087 -25.2999 33.9823 -33.3717 -1.41719 -33.7757 -9.12168 TIMING: 45968000 CPU: 67524.2, 0.00927879/step Wall: 67524.2, 0.00927879/step, 10.3922 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45968000 1945.9756 10422.1771 6970.4314 88.4448 -81278.4041 535.6098 0.0000 0.0000 24318.0678 -36997.6976 309.0372 -61315.7654 -36819.0880 310.1914 -267.1439 -230.8815 351369.5306 3.9125 4.2717 PRESSURE: 45968500 437.844 -30.2662 35.6851 -30.2662 63.6743 -42.6369 35.6851 -42.6369 367.555 GPRESSURE: 45968500 452.453 110.303 73.9277 -82.9763 135.165 -154.906 99.6795 -5.67821 374.795 PRESSAVG: 45968500 -13.0446 -9.62994 36.028 -9.62994 4.23981 -1.64391 36.028 -1.64391 -4.25343 GPRESSAVG: 45968500 -13.5612 -10.5739 36.7116 -9.72907 4.08738 -1.44152 34.9067 -2.15187 -4.71085 TIMING: 45968500 CPU: 67528.8, 0.00922064/step Wall: 67528.8, 0.00922064/step, 10.3258 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45968500 1874.3156 10421.7409 6985.1900 118.7656 -81647.4021 825.3871 0.0000 0.0000 24357.9414 -37064.0614 309.5439 -61422.0028 -36880.9341 310.0495 289.6912 320.8041 350413.2329 -4.3527 -4.7282 LDB: ============= START OF LOAD BALANCING ============== 67535 LDB: ============== END OF LOAD BALANCING =============== 67535 LDB: =============== DONE WITH MIGRATION ================ 67535 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67535.3 LDB: Largest compute 3083 load 0.042012 is 12.8% of average load 0.327652 LDB: Average compute 0.011186 is 3.4% of average load 0.327652 LDB: TIME 67535.3 LOAD: AVG 0.327652 MAX 0.350894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67535.3 LOAD: AVG 0.327652 MAX 0.350894 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67535.3 LOAD: AVG 0.327652 MAX 0.345358 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67535.4 LDB: =============== DONE WITH MIGRATION ================ 67535.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45969000 588.272 -31.8407 97.7252 -31.8407 -659.856 -5.56766 97.7252 -5.56766 -177.222 GPRESSURE: 45969000 444.696 83.8666 91.3382 69.1059 -458.501 -46.7934 106.019 111.067 -100.056 PRESSAVG: 45969000 -11.7548 24.8356 -2.58885 24.8356 -2.22885 0.649303 -2.58885 0.649303 -18.3068 GPRESSAVG: 45969000 -10.8595 23.9444 -1.78931 27.7642 -1.64517 1.68205 -3.40621 -0.108767 -19.4148 TIMING: 45969000 CPU: 67533.5, 0.00928334/step Wall: 67533.5, 0.00928334/step, 10.3948 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45969000 1912.0451 10481.4994 6913.8529 83.5154 -81379.8494 653.5372 0.0000 0.0000 24312.4416 -37022.9577 308.9657 -61335.3994 -36849.0886 310.0341 -82.9354 -37.9537 351336.7163 -10.7635 -10.6398 PRESSURE: 45969500 -42.1885 129.435 136.199 129.435 86.6563 -15.1413 136.199 -15.1413 -55.4811 GPRESSURE: 45969500 27.5902 221.043 128.78 52.5622 96.5922 -202.939 227.835 194.484 -63.853 PRESSAVG: 45969500 7.37761 -35.7018 94.5565 -35.7018 3.13317 -4.61677 94.5565 -4.61677 -10.4463 GPRESSAVG: 45969500 8.03835 -38.7982 94.0871 -36.653 3.83357 -5.15602 93.948 -4.68205 -11.1182 TIMING: 45969500 CPU: 67538.1, 0.0092751/step Wall: 67538.1, 0.0092751/step, 10.3842 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45969500 1836.0414 10506.0422 6973.4857 95.5980 -81333.2155 465.1281 0.0000 0.0000 24337.3821 -37119.5379 309.2826 -61456.9200 -36937.8560 309.6036 -3.6711 20.1098 350653.3656 0.0215 0.2512 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 -704.908 -269.153 251.719 -269.153 -141.455 227.764 251.719 227.764 -32.5205 GPRESSURE: 45970000 -548.806 -178.233 281.511 -287.013 -273.058 218.109 202.757 324.21 -20.5478 PRESSAVG: 45970000 -3.05017 -1.68622 23.5113 -1.68622 50.8416 12.8973 23.5113 12.8973 18.6954 GPRESSAVG: 45970000 -3.62498 -0.39704 24.7991 -1.92213 50.17 13.2734 23.1495 11.691 20.9515 TIMING: 45970000 CPU: 67542.8, 0.00932758/step Wall: 67542.8, 0.00932758/step, 10.4417 hours remaining, 3920.324219 MB of memory 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 1943.5199 10514.0226 6925.2224 92.2755 -81563.7911 638.7906 0.0000 0.0000 24275.9645 -37173.9957 308.5021 -61449.9602 -37000.2578 309.9384 -292.9614 -280.8037 351573.8135 22.1623 22.4988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45970000 PRESSURE: 45970500 140.88 -107.442 356.989 -107.442 497.863 -224.822 356.989 -224.822 455.641 GPRESSURE: 45970500 172.926 -140.232 427.134 -62.2844 513.527 -223.58 243.631 -196.9 451.032 PRESSAVG: 45970500 4.44219 16.0199 -40.5576 16.0199 14.1188 12.5124 -40.5576 12.5124 4.62816 GPRESSAVG: 45970500 4.68058 17.2564 -42.1984 14.9545 15.6137 10.4877 -41.2129 11.8882 3.72609 TIMING: 45970500 CPU: 67547.4, 0.00926116/step Wall: 67547.4, 0.00926116/step, 10.3661 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45970500 1869.2974 10486.6204 6877.2385 91.0175 -81607.5815 812.5483 0.0000 0.0000 24434.2755 -37036.5838 310.5140 -61470.8594 -36854.4148 310.3950 364.7946 379.1617 349627.6699 7.7297 8.0068 LDB: ============= START OF LOAD BALANCING ============== 67549.8 LDB: ============== END OF LOAD BALANCING =============== 67549.8 LDB: =============== DONE WITH MIGRATION ================ 67549.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67550.2 LDB: Largest compute 3083 load 0.045562 is 13.8% of average load 0.329123 LDB: Average compute 0.011234 is 3.4% of average load 0.329123 LDB: TIME 67550.2 LOAD: AVG 0.329123 MAX 0.352237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67550.2 LOAD: AVG 0.329123 MAX 0.352237 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67550.2 LOAD: AVG 0.329123 MAX 0.346845 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67550.2 LDB: =============== DONE WITH MIGRATION ================ 67550.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45971000 -41.5272 256.71 136.799 256.71 -241.138 -74.0963 136.799 -74.0963 593.786 GPRESSURE: 45971000 18.8579 312.91 -3.5282 100.624 -60.3811 -16.8675 192.594 -148.846 286.064 PRESSAVG: 45971000 23.8402 -35.2473 8.80351 -35.2473 -26.0472 -17.0573 8.80351 -17.0573 -0.701614 GPRESSAVG: 45971000 23.2772 -37.2585 9.75634 -33.0698 -24.9808 -15.9502 8.03922 -15.4038 -1.79196 TIMING: 45971000 CPU: 67552, 0.00927664/step Wall: 67552, 0.00927664/step, 10.3821 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45971000 1908.2851 10629.0703 6901.0922 80.2951 -81488.3268 590.5274 0.0000 0.0000 24599.8436 -36779.2131 312.6180 -61379.0567 -36598.4411 311.3230 103.7072 81.5135 350507.9851 -0.9695 -1.1652 PRESSURE: 45971500 268.147 -130.078 157.272 -130.078 -464.795 116.097 157.272 116.097 903.338 GPRESSURE: 45971500 286.991 -68.2414 136.352 -95.4535 -234.961 29.8157 74.9561 102.39 709.162 PRESSAVG: 45971500 3.88126 -35.1171 24.8134 -35.1171 1.31923 -22.8622 24.8134 -22.8622 23.5842 GPRESSAVG: 45971500 6.401 -34.7816 25.3372 -35.2345 -0.0718193 -24.4263 24.5199 -24.1127 23.0272 TIMING: 45971500 CPU: 67556.6, 0.0092343/step Wall: 67556.6, 0.00923431/step, 10.3334 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45971500 1892.6503 10531.7175 6926.0362 77.0286 -81758.5696 903.8951 0.0000 0.0000 24428.3160 -36998.9258 310.4382 -61427.2418 -36822.5044 310.5552 235.5633 253.7307 351488.9094 9.5949 9.7855 PRESSURE: 45972000 -324.457 355.981 -225.741 355.981 194.346 62.2211 -225.741 62.2211 527.592 GPRESSURE: 45972000 -217.636 273.406 -215.195 184.151 83.9886 89.6295 -58.8109 -31.4893 485.153 PRESSAVG: 45972000 -24.2512 -38.8451 89.1007 -38.8451 -10.7263 19.7665 89.1007 19.7665 -27.5841 GPRESSAVG: 45972000 -25.475 -39.6805 89.9026 -39.3292 -9.64426 21.2817 89.1027 21.6437 -28.7005 TIMING: 45972000 CPU: 67561.3, 0.00921733/step Wall: 67561.3, 0.00921733/step, 10.3132 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45972000 1895.2159 10358.5851 6957.3443 91.4059 -81728.1218 744.9950 0.0000 0.0000 24419.7506 -37260.8249 310.3294 -61680.5755 -37087.0151 309.9542 132.4934 117.1683 352345.6452 -20.8538 -21.2732 LDB: ============= START OF LOAD BALANCING ============== 67564.6 LDB: ============== END OF LOAD BALANCING =============== 67564.6 LDB: =============== DONE WITH MIGRATION ================ 67564.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67565 LDB: Largest compute 3083 load 0.044011 is 13.4% of average load 0.328780 LDB: Average compute 0.011213 is 3.4% of average load 0.328780 LDB: TIME 67565 LOAD: AVG 0.32878 MAX 0.364132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67565 LOAD: AVG 0.32878 MAX 0.364132 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67565 LOAD: AVG 0.32878 MAX 0.346644 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67565 LDB: =============== DONE WITH MIGRATION ================ 67565 Info: useSync: 1 useProxySync: 0 PRESSURE: 45972500 -198.004 -159.817 315.187 -159.817 64.0474 379.348 315.187 379.348 35.5756 GPRESSURE: 45972500 -228.398 -103.747 320.929 -319.655 81.9543 380.052 165.363 330.413 104.098 PRESSAVG: 45972500 -13.1807 -38.9768 57.0031 -38.9768 42.8098 28.7235 57.0031 28.7235 -0.450127 GPRESSAVG: 45972500 -13.3286 -39.2546 57.6599 -38.6788 42.8454 30.0187 57.1505 27.2035 -1.38043 TIMING: 45972500 CPU: 67565.9, 0.00928513/step Wall: 67565.9, 0.00928513/step, 10.3877 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45972500 1868.9513 10477.5207 6944.1057 73.0374 -81543.8891 765.6754 0.0000 0.0000 24589.5535 -36825.0450 312.4872 -61414.5986 -36647.4470 310.4836 -32.7937 -14.1152 351742.7480 9.7263 9.3788 PRESSURE: 45973000 -425.377 34.7399 423.937 34.7399 -145.994 273.555 423.937 273.555 -119.624 GPRESSURE: 45973000 -252.786 -6.45438 357.265 -91.5762 -127.813 339.383 242.306 96.8497 -244.957 PRESSAVG: 45973000 -18.9631 -41.1883 16.2063 -41.1883 -28.636 57.237 16.2063 57.237 15.4437 GPRESSAVG: 45973000 -18.1721 -40.3433 16.1264 -42.7715 -28.3216 58.975 17.6238 57.9497 16.3162 TIMING: 45973000 CPU: 67570.5, 0.00924363/step Wall: 67570.5, 0.00924363/step, 10.34 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45973000 1889.3263 10510.3642 6890.8126 85.5450 -81069.6266 485.7026 0.0000 0.0000 24403.5436 -36804.3323 310.1234 -61207.8758 -36625.0326 311.5766 -230.3317 -208.5186 352151.8806 -10.7185 -10.0592 PRESSURE: 45973500 -96.3095 24.1437 -26.7141 24.1437 -422.319 -138.784 -26.7141 -138.784 -296.311 GPRESSURE: 45973500 -182.905 22.7571 -119.224 125.664 -281.326 5.77743 169.036 -193.415 -323.022 PRESSAVG: 45973500 -27.0783 -13.6724 80.7543 -13.6724 1.61635 -15.8707 80.7543 -15.8707 -4.67393 GPRESSAVG: 45973500 -27.7145 -14.6551 81.1654 -13.647 2.10031 -15.8497 79.2442 -16.4838 -4.33627 TIMING: 45973500 CPU: 67575.2, 0.0092841/step Wall: 67575.2, 0.0092841/step, 10.384 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45973500 1922.1923 10439.0697 6944.7189 85.3776 -81586.6321 728.1606 0.0000 0.0000 24390.8737 -37076.2392 309.9624 -61467.1130 -36894.1817 309.9271 -271.6464 -262.4180 350465.2913 -10.0453 -9.9835 LDB: ============= START OF LOAD BALANCING ============== 67579.5 LDB: ============== END OF LOAD BALANCING =============== 67579.5 LDB: =============== DONE WITH MIGRATION ================ 67579.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67579.9 LDB: Largest compute 3083 load 0.043974 is 13.4% of average load 0.329122 LDB: Average compute 0.011259 is 3.4% of average load 0.329122 LDB: TIME 67579.9 LOAD: AVG 0.329122 MAX 0.356602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67579.9 LOAD: AVG 0.329122 MAX 0.356602 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67579.9 LOAD: AVG 0.329122 MAX 0.346859 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67579.9 LDB: =============== DONE WITH MIGRATION ================ 67579.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45974000 -448.346 138.046 -115.858 138.046 25.8551 -300.561 -115.858 -300.561 -53.9852 GPRESSURE: 45974000 -407.505 220.386 -18.2777 58.895 -5.28614 -279.254 -240.673 -287.912 54.6528 PRESSAVG: 45974000 -77.3039 -32.6941 48.0186 -32.6941 57.247 -15.0129 48.0186 -15.0129 11.66 GPRESSAVG: 45974000 -77.9137 -32.4372 45.6481 -31.5067 56.6806 -16.2865 48.5973 -17.369 9.90592 TIMING: 45974000 CPU: 67579.8, 0.00933435/step Wall: 67579.8, 0.00933435/step, 10.4389 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45974000 1922.4041 10356.8968 6887.9205 97.1588 -81397.4289 584.4535 0.0000 0.0000 24588.3001 -36960.2951 312.4713 -61548.5952 -36776.5168 310.4930 -158.8253 -119.3793 350657.9654 -2.7990 -3.7757 PRESSURE: 45974500 -42.8706 -59.8306 147.022 -59.8306 -188.173 -219.237 147.022 -219.237 718.523 GPRESSURE: 45974500 -83.7284 25.1485 117.147 2.03452 105.222 -123.897 222.98 -94.1816 597.542 PRESSAVG: 45974500 -45.3258 -21.4552 -31.7823 -21.4552 -0.229275 29.1981 -31.7823 29.1981 18.122 GPRESSAVG: 45974500 -45.0445 -22.6393 -27.908 -21.0561 -2.04731 30.0374 -33.1178 29.8204 19.8938 TIMING: 45974500 CPU: 67584.5, 0.00934418/step Wall: 67584.5, 0.00934418/step, 10.4486 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45974500 1837.4584 10458.2449 6882.6877 88.3251 -81617.8307 732.1566 0.0000 0.0000 24510.9059 -37108.0522 311.4878 -61618.9580 -36937.3198 309.6465 162.4930 206.3452 350324.2934 -9.1444 -9.0660 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 101.018 189.147 -122.834 189.147 203.993 -449.818 -122.834 -449.818 547.57 GPRESSURE: 45975000 200.048 69.8157 -129.129 214.54 167.683 -480.187 -5.93246 -509.014 527.764 PRESSAVG: 45975000 -16.5359 -30.1085 24.099 -30.1085 51.429 -21.4624 24.099 -21.4624 -29.4524 GPRESSAVG: 45975000 -15.7934 -28.1105 21.2494 -31.6771 51.5953 -23.1839 24.8747 -21.2927 -29.5518 TIMING: 45975000 CPU: 67589.2, 0.00937457/step Wall: 67589.2, 0.00937457/step, 10.4813 hours remaining, 3920.324219 MB of memory 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 1793.6718 10517.8671 6967.8774 82.7026 -81459.5775 537.6678 0.0000 0.0000 24422.9678 -37136.8230 310.3703 -61559.7908 -36959.6564 309.9384 284.1935 298.4986 350855.2286 1.8136 2.0833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45975000 LDB: ============= START OF LOAD BALANCING ============== 67594.5 LDB: ============== END OF LOAD BALANCING =============== 67594.5 LDB: =============== DONE WITH MIGRATION ================ 67594.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67594.9 LDB: Largest compute 3084 load 0.047345 is 14.4% of average load 0.328434 LDB: Average compute 0.011187 is 3.4% of average load 0.328434 LDB: TIME 67594.9 LOAD: AVG 0.328434 MAX 0.354714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67594.9 LOAD: AVG 0.328434 MAX 0.354714 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67594.9 LOAD: AVG 0.328434 MAX 0.345625 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67594.9 LDB: =============== DONE WITH MIGRATION ================ 67594.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45975500 628.033 -183.412 142.61 -183.412 94.8539 121.724 142.61 121.724 152.071 GPRESSURE: 45975500 556.259 -232.473 200.912 -46.7622 149.98 -135.362 35.9349 -77.0629 229.596 PRESSAVG: 45975500 -61.3741 -53.151 19.0339 -53.151 45.6761 -26.4574 19.0339 -26.4574 11.5166 GPRESSAVG: 45975500 -61.2604 -54.2152 17.1906 -49.3744 45.4392 -26.8426 19.1294 -27.7688 9.78808 TIMING: 45975500 CPU: 67593.9, 0.00944913/step Wall: 67593.9, 0.00944913/step, 10.5633 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45975500 1891.6731 10527.9658 6957.2881 89.5866 -80973.3865 324.0497 0.0000 0.0000 24285.1835 -36897.6397 308.6193 -61182.8232 -36724.4446 309.9018 291.6526 311.9454 350888.9449 -1.3938 -2.0110 PRESSURE: 45976000 405.414 -274.966 -261.44 -274.966 -125.209 -193.37 -261.44 -193.37 283.317 GPRESSURE: 45976000 319.24 11.1453 -231.941 -199.043 -152.486 -142.479 -53.3358 -205.237 360.377 PRESSAVG: 45976000 0.591705 -29.735 6.617 -29.735 1.13917 -3.44791 6.617 -3.44791 -13.5338 GPRESSAVG: 45976000 -1.69026 -26.3998 7.89842 -30.4311 2.5589 -3.85752 5.34297 -3.65117 -13.725 TIMING: 45976000 CPU: 67598.5, 0.00924449/step Wall: 67598.5, 0.00924449/step, 10.3333 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45976000 1971.3392 10368.7078 6866.5060 94.3894 -81427.1253 687.8317 0.0000 0.0000 24505.7577 -36932.5935 311.4224 -61438.3512 -36748.9390 310.1175 187.8406 175.7102 352613.4690 -3.9343 -4.2855 PRESSURE: 45976500 75.7982 -184.368 -22.3288 -184.368 -394.66 190.675 -22.3288 190.675 -161.528 GPRESSURE: 45976500 96.9146 -225.058 -6.83842 -101.585 -274.394 209.552 66.1635 77.5809 -236.223 PRESSAVG: 45976500 -35.4823 47.9645 -43.0368 47.9645 39.6829 30.5217 -43.0368 30.5217 -16.2474 GPRESSAVG: 45976500 -35.9194 47.1302 -42.7057 47.0635 37.9316 30.9524 -42.2682 33.3979 -15.5147 TIMING: 45976500 CPU: 67603.2, 0.00926792/step Wall: 67603.2, 0.00926792/step, 10.3582 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45976500 1920.2636 10366.0375 6878.1150 86.3496 -81442.6058 627.1069 0.0000 0.0000 24289.7970 -37274.9363 308.6779 -61564.7333 -37092.5884 309.3821 -160.1300 -137.9006 351992.3958 -4.0156 -4.5008 LDB: ============= START OF LOAD BALANCING ============== 67609.3 LDB: ============== END OF LOAD BALANCING =============== 67609.3 LDB: =============== DONE WITH MIGRATION ================ 67609.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67609.7 LDB: Largest compute 3083 load 0.042096 is 12.8% of average load 0.329289 LDB: Average compute 0.011243 is 3.4% of average load 0.329289 LDB: TIME 67609.7 LOAD: AVG 0.329289 MAX 0.354273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67609.7 LOAD: AVG 0.329289 MAX 0.354273 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67609.7 LOAD: AVG 0.329289 MAX 0.347026 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67609.7 LDB: =============== DONE WITH MIGRATION ================ 67609.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45977000 888.385 134.238 145.602 134.238 416.912 -0.28312 145.602 -0.28312 343.069 GPRESSURE: 45977000 830.614 50.1329 24.7141 115.032 436.982 -50.6025 51.8979 -118.817 425.7 PRESSAVG: 45977000 -10.3381 13.7904 59.425 13.7904 17.0045 48.0958 59.425 48.0958 3.24711 GPRESSAVG: 45977000 -9.8836 16.3217 60.4219 13.8605 15.5475 49.5283 58.8968 49.1574 4.12976 TIMING: 45977000 CPU: 67607.8, 0.00932153/step Wall: 67607.8, 0.00932153/step, 10.4168 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45977000 1861.1667 10501.3922 6903.6605 92.4855 -81376.7845 577.5991 0.0000 0.0000 24401.6063 -37038.8741 310.0988 -61440.4804 -36866.8297 309.5726 549.4554 564.4319 349880.0169 3.3045 3.2645 PRESSURE: 45977500 5.13214 210.933 168.44 210.933 173.159 -39.9083 168.44 -39.9083 -3.18254 GPRESSURE: 45977500 117.615 211.04 68.107 213.734 217.866 -11.5517 77.7428 -132.252 -80.5493 PRESSAVG: 45977500 -30.892 46.6931 26.6125 46.6931 -8.83935 0.433744 26.6125 0.433744 -9.09469 GPRESSAVG: 45977500 -30.5319 44.5397 24.4658 47.4862 -9.07696 0.252754 28.5458 2.59316 -8.99628 TIMING: 45977500 CPU: 67612.5, 0.00931429/step Wall: 67612.5, 0.00931429/step, 10.4074 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45977500 1920.7364 10485.2122 6937.4842 92.4025 -81308.1336 591.4693 0.0000 0.0000 24236.7963 -37044.0327 308.0044 -61280.8290 -36878.2591 310.1237 58.3695 84.9773 349217.4454 -16.2753 -16.2017 PRESSURE: 45978000 472.271 -37.4009 194.51 -37.4009 623.832 -10.6359 194.51 -10.6359 684.686 GPRESSURE: 45978000 495.093 -47.3394 287.034 -66.0553 708.552 32.6917 228.333 -26.3347 614.11 PRESSAVG: 45978000 -11.8104 -10.4455 19.6877 -10.4455 -7.77556 -74.45 19.6877 -74.45 3.54865 GPRESSAVG: 45978000 -10.3261 -10.6471 19.5886 -10.2521 -6.98504 -73.9018 19.4853 -74.2149 2.83883 TIMING: 45978000 CPU: 67617.1, 0.00931476/step Wall: 67617.1, 0.00931476/step, 10.4067 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45978000 1885.6239 10516.6278 6906.3363 94.0790 -81678.3153 703.0528 0.0000 0.0000 24402.9042 -37169.6914 310.1153 -61572.5956 -36995.2221 309.8326 593.5964 605.9185 349281.3951 -5.3458 -4.8241 PRESSURE: 45978500 251.991 154.755 -12.6158 154.755 183.939 -104.717 -12.6158 -104.717 210.283 GPRESSURE: 45978500 308.374 117.683 -130.849 32.3463 53.5661 -208.547 -112.668 34.2989 344.337 PRESSAVG: 45978500 -15.1118 -24.4048 -10.5234 -24.4048 -11.4021 -61.7896 -10.5234 -61.7896 15.8132 GPRESSAVG: 45978500 -14.548 -23.3473 -11.077 -24.6126 -12.5024 -61.0993 -11.245 -62.2352 16.1888 TIMING: 45978500 CPU: 67621.8, 0.0093788/step Wall: 67621.8, 0.0093788/step, 10.4769 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45978500 1834.2572 10544.2823 6913.8583 94.1958 -81542.4792 453.4815 0.0000 0.0000 24332.8050 -37369.5992 309.2245 -61702.4042 -37194.5035 309.1680 215.4040 235.4257 349202.5158 -3.5669 -3.6206 LDB: ============= START OF LOAD BALANCING ============== 67624.3 LDB: ============== END OF LOAD BALANCING =============== 67624.3 LDB: =============== DONE WITH MIGRATION ================ 67624.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67624.7 LDB: Largest compute 1316 load 0.042270 is 12.9% of average load 0.328467 LDB: Average compute 0.011234 is 3.4% of average load 0.328467 LDB: TIME 67624.7 LOAD: AVG 0.328467 MAX 0.357644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67624.7 LOAD: AVG 0.328467 MAX 0.357644 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67624.7 LOAD: AVG 0.328467 MAX 0.346117 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67624.7 LDB: =============== DONE WITH MIGRATION ================ 67624.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45979000 -60.6424 -25.1078 -147.372 -25.1078 -467.838 -10.2424 -147.372 -10.2424 46.0647 GPRESSURE: 45979000 -173.246 44.7459 -7.88257 -40.1326 -466.341 -23.1837 -165.605 271.783 115.969 PRESSAVG: 45979000 -27.2031 20.8968 10.7339 20.8968 -22.4601 2.32636 10.7339 2.32636 32.9384 GPRESSAVG: 45979000 -28.189 19.4381 12.3229 19.7645 -21.7911 3.67011 11.2617 1.82363 32.2215 TIMING: 45979000 CPU: 67626.5, 0.00934315/step Wall: 67626.5, 0.00934315/step, 10.4358 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45979000 1869.5459 10537.7960 6882.6911 95.3532 -81622.0017 550.0922 0.0000 0.0000 24270.9970 -37415.5264 308.4390 -61686.5234 -37241.3219 308.4795 -160.8054 -174.5390 351513.0853 -5.5749 -5.9195 PRESSURE: 45979500 -241.751 -98.7259 -65.2466 -98.7259 -312.431 37.0146 -65.2466 37.0146 -440.411 GPRESSURE: 45979500 -216.934 -15.786 109.839 -129.453 -278.389 -126.341 0.209445 -86.1229 -405.7 PRESSAVG: 45979500 -30.8306 -11.4776 -1.51468 -11.4776 58.7714 8.42749 -1.51468 8.42749 -17.2866 GPRESSAVG: 45979500 -31.878 -9.98071 -0.298751 -11.9577 59.3317 6.93125 -2.50999 9.43723 -15.3511 TIMING: 45979500 CPU: 67631.1, 0.00927892/step Wall: 67631.1, 0.00927892/step, 10.3628 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45979500 1936.5912 10309.9006 6901.6428 81.4516 -81072.9660 457.0250 0.0000 0.0000 24552.8446 -36833.5102 312.0207 -61386.3548 -36648.9232 309.7056 -331.5312 -300.3410 350684.5142 3.5514 4.0342 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 -7.49395 109.477 -19.5077 109.477 438.502 -44.9455 -19.5077 -44.9455 153.655 GPRESSURE: 45980000 7.39369 -42.0812 -21.4333 62.6723 559.617 -53.649 -192.099 -128.378 43.4434 PRESSAVG: 45980000 -15.3872 56.1345 -25.7939 56.1345 7.81302 -51.3863 -25.7939 -51.3863 7.37714 GPRESSAVG: 45980000 -14.3662 55.7961 -26.0869 54.9457 7.60548 -50.3786 -24.6676 -52.3021 7.50871 TIMING: 45980000 CPU: 67635.8, 0.00925644/step Wall: 67635.8, 0.00925644/step, 10.3364 hours remaining, 3920.324219 MB of memory 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 1913.0244 10508.5706 6940.7318 74.6151 -81369.1775 650.8733 0.0000 0.0000 24487.4954 -36793.8668 311.1903 -61281.3622 -36624.0433 311.8988 194.8875 203.4847 351043.2664 -0.0657 0.2493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45980000 LDB: ============= START OF LOAD BALANCING ============== 67639.2 LDB: ============== END OF LOAD BALANCING =============== 67639.2 LDB: =============== DONE WITH MIGRATION ================ 67639.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67639.6 LDB: Largest compute 3083 load 0.044269 is 13.5% of average load 0.328974 LDB: Average compute 0.011218 is 3.4% of average load 0.328974 LDB: TIME 67639.6 LOAD: AVG 0.328974 MAX 0.366382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67639.6 LOAD: AVG 0.328974 MAX 0.366382 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67639.6 LOAD: AVG 0.328974 MAX 0.346741 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67639.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67639.6 PRESSURE: 45980500 -259.464 389.51 149.13 389.51 -125.223 35.4581 149.13 35.4581 -41.2633 GPRESSURE: 45980500 -182.289 401.22 132.097 97.8995 -242.518 16.5444 212.843 268.026 28.7853 PRESSAVG: 45980500 -36.1162 57.1162 13.5919 57.1162 63.4508 10.5748 13.5919 10.5748 11.1743 GPRESSAVG: 45980500 -37.2423 55.6551 14.693 58.0318 62.4159 9.92894 12.8272 14.1524 12.3827 TIMING: 45980500 CPU: 67640.5, 0.00943513/step Wall: 67640.5, 0.00943513/step, 10.5346 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45980500 1899.1618 10522.9544 6902.3115 92.2032 -81464.4356 597.0123 0.0000 0.0000 24321.8129 -37128.9795 309.0848 -61450.7924 -36947.3901 310.8801 -141.9832 -132.0073 350288.4783 12.8363 12.5188 PRESSURE: 45981000 17.8986 -92.7783 -274.358 -92.7783 37.5693 -117.185 -274.358 -117.185 119.179 GPRESSURE: 45981000 28.4132 -90.0565 -324.067 -148.532 26.4346 -190.138 -415.993 -163.696 180.719 PRESSAVG: 45981000 -29.7164 -18.1628 -5.82444 -18.1628 17.0272 2.51711 -5.82444 2.51711 8.60822 GPRESSAVG: 45981000 -30.7959 -17.3827 -4.71813 -17.3664 19.2624 3.94246 -6.08314 0.713524 8.8586 TIMING: 45981000 CPU: 67645.2, 0.00937194/step Wall: 67645.2, 0.00937194/step, 10.4627 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45981000 1932.9826 10589.4385 6923.3705 100.7188 -81633.2901 609.5331 0.0000 0.0000 24453.5629 -37023.6838 310.7591 -61477.2467 -36848.5494 311.1538 58.2156 78.5223 350152.2338 -1.3603 -0.8916 PRESSURE: 45981500 418.85 278.407 101.895 278.407 259.345 127.169 101.895 127.169 159.997 GPRESSURE: 45981500 238.112 283.857 -43.651 243.228 419.558 70.8702 6.92486 311.528 218.076 PRESSAVG: 45981500 51.4222 53.9011 8.65276 53.9011 -47.8332 -59.3214 8.65276 -59.3214 8.91384 GPRESSAVG: 45981500 50.5294 54.6279 10.3847 54.1162 -47.2657 -59.4162 11.5406 -56.0272 9.48577 TIMING: 45981500 CPU: 67649.8, 0.00931087/step Wall: 67649.8, 0.00931087/step, 10.3933 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45981500 1936.0888 10450.1766 6935.9618 83.6098 -81816.3064 978.3723 0.0000 0.0000 24492.7207 -36939.3764 311.2567 -61432.0971 -36761.0021 311.0283 279.3973 291.9154 351081.1886 4.1676 4.2498 LDB: ============= START OF LOAD BALANCING ============== 67654.1 LDB: ============== END OF LOAD BALANCING =============== 67654.1 LDB: =============== DONE WITH MIGRATION ================ 67654.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67654.5 LDB: Largest compute 238 load 0.041570 is 12.7% of average load 0.328560 LDB: Average compute 0.011218 is 3.4% of average load 0.328560 LDB: TIME 67654.5 LOAD: AVG 0.32856 MAX 0.351111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67654.5 LOAD: AVG 0.32856 MAX 0.351111 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67654.5 LOAD: AVG 0.32856 MAX 0.346386 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67654.5 LDB: =============== DONE WITH MIGRATION ================ 67654.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45982000 64.1841 -138.101 7.53801 -138.101 157.006 -171.705 7.53801 -171.705 -54.2597 GPRESSURE: 45982000 52.7528 -100.102 -5.11248 -180.342 282.247 -161.37 12.1363 103.232 -95.7167 PRESSAVG: 45982000 15.829 28.1169 -21.3953 28.1169 -40.997 -15.925 -21.3953 -15.925 29.2167 GPRESSAVG: 45982000 16.0622 26.0507 -23.7721 26.0695 -42.6179 -15.9474 -19.9984 -15.0206 29.6718 TIMING: 45982000 CPU: 67654.5, 0.00935039/step Wall: 67654.5, 0.00935039/step, 10.4361 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45982000 1951.6538 10429.0463 6842.0425 81.1178 -81363.6688 622.2675 0.0000 0.0000 24595.8221 -36841.7187 312.5669 -61437.5408 -36655.3935 310.5827 55.6436 79.7611 350766.0614 1.3495 1.0387 PRESSURE: 45982500 209.235 116.042 -100.452 116.042 -228.826 -408.537 -100.452 -408.537 25.4816 GPRESSURE: 45982500 229.593 -25.8524 10.9608 200.738 -220.779 -498.042 -200.249 -147.487 10.1978 PRESSAVG: 45982500 -33.7211 -48.7371 2.98622 -48.7371 -38.5486 -25.0155 2.98622 -25.0155 6.32424 GPRESSAVG: 45982500 -32.1411 -48.3562 3.04969 -49.0721 -39.0213 -25.3965 1.94544 -24.9633 6.06731 TIMING: 45982500 CPU: 67659.2, 0.00936212/step Wall: 67659.2, 0.00936211/step, 10.4479 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45982500 1967.4884 10587.4711 6903.2921 99.7270 -81636.0236 678.9401 0.0000 0.0000 24604.7859 -36794.3191 312.6808 -61399.1049 -36625.9410 311.7152 1.9637 6.3373 349976.1564 -21.9818 -21.6984 PRESSURE: 45983000 -49.2131 -87.8837 380.968 -87.8837 439.628 -288.061 380.968 -288.061 545.074 GPRESSURE: 45983000 -59.8206 -163.591 312.859 28.8688 481.854 -403.072 335.142 -352.383 590.573 PRESSAVG: 45983000 -12.1205 -37.2619 52.3256 -37.2619 16.9397 -2.82496 52.3256 -2.82496 -21.8151 GPRESSAVG: 45983000 -12.6764 -37.9124 52.5251 -38.2065 15.9587 -3.75785 50.757 -2.39924 -20.1909 TIMING: 45983000 CPU: 67663.9, 0.00935778/step Wall: 67663.9, 0.00935779/step, 10.4417 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45983000 1923.9387 10477.8808 6933.9101 80.0066 -81613.4663 643.6200 0.0000 0.0000 24484.0355 -37070.0746 311.1463 -61554.1102 -36883.9756 310.7220 311.8294 337.5354 349225.5590 -5.6653 -5.6362 LDB: ============= START OF LOAD BALANCING ============== 67669.1 LDB: ============== END OF LOAD BALANCING =============== 67669.1 LDB: =============== DONE WITH MIGRATION ================ 67669.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67669.5 LDB: Largest compute 3084 load 0.047210 is 14.3% of average load 0.329351 LDB: Average compute 0.011246 is 3.4% of average load 0.329351 LDB: TIME 67669.5 LOAD: AVG 0.329351 MAX 0.354096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67669.5 LOAD: AVG 0.329351 MAX 0.354096 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67669.5 LOAD: AVG 0.329351 MAX 0.346698 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67669.5 LDB: =============== DONE WITH MIGRATION ================ 67669.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45983500 95.0887 199.626 157.156 199.626 178.057 -811.807 157.156 -811.807 -397.466 GPRESSURE: 45983500 69.6039 267.748 214.493 143.267 309.827 -841.17 105.813 -679.185 -397.114 PRESSAVG: 45983500 -16.6935 -54.8827 -10.6302 -54.8827 28.1875 -39.3233 -10.6302 -39.3233 -26.1692 GPRESSAVG: 45983500 -16.9911 -54.171 -11.986 -55.5036 29.0346 -38.5195 -11.046 -40.2287 -26.0362 TIMING: 45983500 CPU: 67668.5, 0.00932851/step Wall: 67668.5, 0.00932851/step, 10.4078 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45983500 1953.7677 10434.1127 6928.6142 96.1598 -81305.3107 595.5524 0.0000 0.0000 24267.6363 -37029.4677 308.3963 -61297.1039 -36853.0900 309.9244 -41.4402 -5.8944 350586.9977 -4.8918 -4.6642 PRESSURE: 45984000 329.239 155.879 -100.499 155.879 245.614 -34.3458 -100.499 -34.3458 122.735 GPRESSURE: 45984000 397.34 114.849 -272.505 112.241 218.076 -13.5305 -93.0377 -61.4339 61.7452 PRESSAVG: 45984000 32.8998 -63.673 5.12593 -63.673 -30.4126 -17.6452 5.12593 -17.6452 -8.8552 GPRESSAVG: 45984000 34.4881 -65.2047 6.75054 -61.2097 -29.1228 -20.7371 5.94982 -16.9638 -9.45064 TIMING: 45984000 CPU: 67673.2, 0.00931542/step Wall: 67673.2, 0.00931542/step, 10.3919 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45984000 1905.4323 10500.1008 6865.3754 100.6000 -81470.4516 596.7011 0.0000 0.0000 24389.4563 -37112.7857 309.9444 -61502.2419 -36943.1356 310.0317 232.5290 225.7203 349109.1417 -2.1226 -1.3618 PRESSURE: 45984500 374.245 -55.6996 -137.879 -55.6996 413.664 -283.116 -137.879 -283.116 -170.126 GPRESSURE: 45984500 361.566 -90.3535 -102.384 4.85389 475.886 -324.074 -90.1238 -387.076 -186.892 PRESSAVG: 45984500 23.6731 -33.9228 -6.35092 -33.9228 -32.4731 -20.6865 -6.35092 -20.6865 0.229659 GPRESSAVG: 45984500 22.2442 -34.2998 -6.5174 -36.77 -32.5529 -22.1968 -5.63204 -20.4962 -0.819112 TIMING: 45984500 CPU: 67677.8, 0.00933169/step Wall: 67677.8, 0.00933169/step, 10.4087 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45984500 1922.5400 10480.0047 6920.7270 102.3926 -81727.6639 733.6760 0.0000 0.0000 24254.0989 -37314.2248 308.2242 -61568.3237 -37141.8782 309.6875 205.9275 216.8534 349702.3871 -2.8568 -3.7093 LDB: ============= START OF LOAD BALANCING ============== 67684 LDB: ============== END OF LOAD BALANCING =============== 67684 LDB: =============== DONE WITH MIGRATION ================ 67684 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67684.4 LDB: Largest compute 238 load 0.041261 is 12.5% of average load 0.329181 LDB: Average compute 0.011244 is 3.4% of average load 0.329181 LDB: TIME 67684.4 LOAD: AVG 0.329181 MAX 0.357201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67684.4 LOAD: AVG 0.329181 MAX 0.357201 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67684.4 LOAD: AVG 0.329181 MAX 0.347013 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67684.4 LDB: =============== DONE WITH MIGRATION ================ 67684.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45985000 WRITING COORDINATES TO RESTART FILE AT STEP 45985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45985000 -411.335 100.516 -136.796 100.516 -479.221 -110.108 -136.796 -110.108 -541.594 GPRESSURE: 45985000 -293.07 191.811 54.9915 11.5844 -589.616 -116.873 -202.024 -133.295 -514.315 PRESSAVG: 45985000 31.6983 35.7645 -22.2055 35.7645 -11.9054 -22.1005 -22.2055 -22.1005 18.4925 GPRESSAVG: 45985000 31.7004 36.1519 -20.0042 35.5253 -12.493 -21.8119 -24.6899 -21.9786 16.9823 TIMING: 45985000 CPU: 67682.5, 0.00932167/step Wall: 67682.5, 0.00932167/step, 10.3962 hours remaining, 3920.324219 MB of memory 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 1959.5820 10434.7141 6877.8201 83.0954 -81226.9665 449.7269 0.0000 0.0000 24300.7248 -37121.3032 308.8168 -61422.0280 -36944.8304 309.1396 -477.3833 -465.6671 350929.8528 12.7618 12.0632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45985000 PRESSURE: 45985500 45.5573 439.059 -78.5282 439.059 -20.996 -393.299 -78.5282 -393.299 862.695 GPRESSURE: 45985500 88.1468 390.09 -190.148 332.488 60.1678 -435.027 -62.5713 -345.606 702.78 PRESSAVG: 45985500 -25.0882 42.8162 -18.2522 42.8162 11.8452 -7.87305 -18.2522 -7.87305 21.8609 GPRESSAVG: 45985500 -26.0096 43.8186 -18.3852 42.1049 11.9175 -9.70981 -18.3916 -7.56378 20.5288 TIMING: 45985500 CPU: 67687.2, 0.00930643/step Wall: 67687.2, 0.00930643/step, 10.378 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45985500 1913.3613 10446.7131 6859.1640 96.8416 -81354.1182 532.5522 0.0000 0.0000 24326.2175 -37179.2686 309.1407 -61505.4861 -37005.0537 309.4210 295.7522 283.6982 350705.5326 2.8726 2.1456 PRESSURE: 45986000 66.879 -50.3625 360.514 -50.3625 105.446 -87.7838 360.514 -87.7838 391.598 GPRESSURE: 45986000 182.257 -73.0961 228.499 -88.8541 62.6839 -20.3108 432.518 116.027 412.198 PRESSAVG: 45986000 19.8051 4.687 15.095 4.687 20.1124 -21.3735 15.095 -21.3735 -20.3011 GPRESSAVG: 45986000 19.7953 5.99961 15.2241 4.85107 21.2998 -20.6251 14.9004 -22.1068 -20.8583 TIMING: 45986000 CPU: 67691.8, 0.00931473/step Wall: 67691.8, 0.00931473/step, 10.3859 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45986000 1865.7216 10437.8961 6842.4538 82.7881 -81269.0119 697.1868 0.0000 0.0000 24282.9023 -37060.0632 308.5903 -61342.9656 -36885.5831 309.2222 187.9744 219.0466 350568.6958 6.5388 6.7456 PRESSURE: 45986500 370.369 363.489 -113.765 363.489 -246.604 59.9792 -113.765 59.9792 289.937 GPRESSURE: 45986500 491.375 207.435 -71.7412 85.5793 -187.217 146.028 -74.2899 34.2123 122.376 PRESSAVG: 45986500 28.0838 -29.2932 -63.7315 -29.2932 -6.54234 39.2093 -63.7315 39.2093 -5.13361 GPRESSAVG: 45986500 26.0475 -29.5067 -64.5954 -29.7095 -4.82745 35.4459 -62.0702 40.8145 -3.66288 TIMING: 45986500 CPU: 67696.5, 0.00931955/step Wall: 67696.5, 0.00931955/step, 10.39 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45986500 1893.8396 10363.7038 6886.3339 94.0294 -81643.9903 827.3708 0.0000 0.0000 24360.9038 -37217.8091 309.5815 -61578.7128 -37040.5710 309.6813 137.9010 142.1778 350294.2786 5.4693 5.8524 LDB: ============= START OF LOAD BALANCING ============== 67698.9 LDB: ============== END OF LOAD BALANCING =============== 67698.9 LDB: =============== DONE WITH MIGRATION ================ 67698.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67699.3 LDB: Largest compute 1536 load 0.040077 is 12.2% of average load 0.329315 LDB: Average compute 0.011223 is 3.4% of average load 0.329315 LDB: TIME 67699.3 LOAD: AVG 0.329315 MAX 0.357977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67699.3 LOAD: AVG 0.329315 MAX 0.357977 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67699.3 LOAD: AVG 0.329315 MAX 0.34709 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67699.3 LDB: =============== DONE WITH MIGRATION ================ 67699.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45987000 17.2759 62.6356 -24.5641 62.6356 526.081 -162.516 -24.5641 -162.516 586.086 GPRESSURE: 45987000 -22.369 194.213 44.9195 -85.9506 541.815 131.999 -43.6877 -461.149 659.609 PRESSAVG: 45987000 -25.7373 36.3383 -4.58976 36.3383 49.2361 42.3862 -4.58976 42.3862 0.468742 GPRESSAVG: 45987000 -23.931 35.6907 -3.52446 36.0784 51.654 42.0747 -4.20786 41.8048 -1.31292 TIMING: 45987000 CPU: 67701.1, 0.00930585/step Wall: 67701.1, 0.00930585/step, 10.3734 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45987000 1885.2548 10391.7314 6917.1508 81.3888 -81361.9309 529.7416 0.0000 0.0000 24407.2800 -37149.3835 310.1709 -61556.6635 -36965.2163 309.1706 376.4811 393.0180 350230.1713 7.9892 8.8033 PRESSURE: 45987500 541.425 -277.058 285.897 -277.058 192.97 243.777 285.897 243.777 -419.38 GPRESSURE: 45987500 435.621 -110.533 334.603 -417.755 197.086 163.766 307.858 45.2334 -264.154 PRESSAVG: 45987500 26.7395 -33.4949 68.9197 -33.4949 14.4023 -35.752 68.9197 -35.752 -8.42947 GPRESSAVG: 45987500 27.2262 -32.9309 68.9765 -34.4394 15.2717 -35.6556 69.7886 -38.8246 -6.2937 TIMING: 45987500 CPU: 67705.8, 0.00926132/step Wall: 67705.8, 0.00926132/step, 10.3225 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45987500 1877.0043 10452.2512 6876.2717 96.8502 -81438.4317 646.8562 0.0000 0.0000 24380.8139 -37108.3842 309.8346 -61489.1981 -36936.6206 309.8293 105.0049 122.8510 350372.6976 10.9041 12.0680 PRESSURE: 45988000 40.2349 167.378 -68.6502 167.378 415.363 78.803 -68.6502 78.803 -8.12158 GPRESSURE: 45988000 70.9997 264.441 33.1747 54.6484 435.28 84.68 -76.2575 48.9164 14.4819 PRESSAVG: 45988000 -21.0838 -3.83042 -27.2156 -3.83042 -15.5892 12.597 -27.2156 12.597 2.47729 GPRESSAVG: 45988000 -20.8777 -5.05879 -28.3794 -2.22758 -14.1397 11.5604 -24.7697 14.6806 1.15494 TIMING: 45988000 CPU: 67710.4, 0.00936995/step Wall: 67710.4, 0.00936995/step, 10.4423 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45988000 1889.7158 10484.8636 6846.1095 87.1131 -81384.5726 763.2928 0.0000 0.0000 24305.5595 -37007.9183 308.8782 -61313.4777 -36832.4533 309.4569 149.1587 173.5872 352242.4194 -11.3986 -11.2875 LDB: ============= START OF LOAD BALANCING ============== 67713.8 LDB: ============== END OF LOAD BALANCING =============== 67713.8 LDB: =============== DONE WITH MIGRATION ================ 67713.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67714.2 LDB: Largest compute 3084 load 0.042822 is 13.0% of average load 0.328934 LDB: Average compute 0.011219 is 3.4% of average load 0.328934 LDB: TIME 67714.2 LOAD: AVG 0.328934 MAX 0.357943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67714.2 LOAD: AVG 0.328934 MAX 0.357943 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67714.2 LOAD: AVG 0.328934 MAX 0.346433 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67714.2 LDB: =============== DONE WITH MIGRATION ================ 67714.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45988500 403.984 135.063 33.2551 135.063 459.449 305.556 33.2551 305.556 -276.859 GPRESSURE: 45988500 439.399 85.1332 56.8955 199.313 417.977 160.141 -52.9612 247.017 -286.798 PRESSAVG: 45988500 -65.661 15.0365 21.0208 15.0365 1.30879 -8.01883 21.0208 -8.01883 -7.67505 GPRESSAVG: 45988500 -64.0625 14.2842 21.9877 13.7393 1.49479 -7.27843 19.102 -8.59014 -8.38749 TIMING: 45988500 CPU: 67715.1, 0.00929633/step Wall: 67715.1, 0.00929633/step, 10.359 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45988500 1908.4456 10372.3284 6881.9896 78.6469 -81643.0577 751.9989 0.0000 0.0000 24463.5564 -37186.0919 310.8861 -61649.6483 -37007.3725 309.5712 195.5247 190.1926 350428.0659 -24.0091 -23.6517 PRESSURE: 45989000 -164.128 148.181 89.3683 148.181 -5.65258 -14.0554 89.3683 -14.0554 -19.4867 GPRESSURE: 45989000 -212.75 14.0845 182.488 135.213 17.3468 117.757 202.938 -93.2331 83.1923 PRESSAVG: 45989000 11.8735 -18.8878 -10.607 -18.8878 17.4767 -7.87935 -10.607 -7.87935 -12.7875 GPRESSAVG: 45989000 10.9868 -18.4194 -11.1264 -20.2054 18.0078 -7.22187 -9.36832 -7.2163 -12.3315 TIMING: 45989000 CPU: 67719.8, 0.00933032/step Wall: 67719.8, 0.00933032/step, 10.3955 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45989000 1913.3999 10321.3136 6924.5399 95.3257 -81278.6616 538.1675 0.0000 0.0000 24367.5801 -37118.3348 309.6664 -61485.9149 -36943.3947 309.8102 -63.0892 -37.4037 351558.1123 5.5209 5.5544 PRESSURE: 45989500 -52.5398 278.709 -103.293 278.709 218.887 259.81 -103.293 259.81 25.0428 GPRESSURE: 45989500 128.515 58.8721 -118.997 113.878 104.507 196.393 -154.556 -76.832 -1.88534 PRESSAVG: 45989500 -16.8972 37.1232 -95.1571 37.1232 12.7368 -33.4084 -95.1571 -33.4084 3.03949 GPRESSAVG: 45989500 -15.0079 38.6129 -94.2686 35.7282 12.2937 -32.2404 -93.9865 -35.5369 2.8282 TIMING: 45989500 CPU: 67724.5, 0.00940722/step Wall: 67724.5, 0.00940722/step, 10.4799 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45989500 1950.7351 10475.5818 6904.1215 90.2957 -81300.6750 511.5240 0.0000 0.0000 24303.0147 -37065.4022 308.8459 -61368.4169 -36889.2438 310.4069 63.7966 77.0456 349503.0583 -0.3736 0.0380 LDB: ============= START OF LOAD BALANCING ============== 67728.8 LDB: ============== END OF LOAD BALANCING =============== 67728.8 LDB: =============== DONE WITH MIGRATION ================ 67728.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67729.2 LDB: Largest compute 458 load 0.041423 is 12.6% of average load 0.328370 LDB: Average compute 0.011219 is 3.4% of average load 0.328370 LDB: TIME 67729.2 LOAD: AVG 0.32837 MAX 0.351921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67729.2 LOAD: AVG 0.32837 MAX 0.351921 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67729.2 LOAD: AVG 0.32837 MAX 0.345913 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67729.2 LDB: =============== DONE WITH MIGRATION ================ 67729.2 Info: useSync: 1 useProxySync: 0 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 219.946 -74.6358 -452.238 -74.6358 233.368 -3.42732 -452.238 -3.42732 82.0135 GPRESSURE: 45990000 302.676 -48.3123 -298.277 -147.793 69.7753 9.47784 -255.911 -201.833 167.198 PRESSAVG: 45990000 -46.1233 -59.9152 -10.6465 -59.9152 34.4236 -27.2738 -10.6465 -27.2738 -46.8016 GPRESSAVG: 45990000 -45.4429 -59.8123 -11.0964 -58.2311 33.299 -29.0184 -7.97956 -26.7912 -47.6094 TIMING: 45990000 CPU: 67729.2, 0.00943491/step Wall: 67729.2, 0.00943491/step, 10.5094 hours remaining, 3920.324219 MB of memory 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 1840.9402 10436.6537 6924.5648 101.7951 -81294.4137 691.6539 0.0000 0.0000 24309.2762 -36989.5299 308.9254 -61298.8061 -36814.5603 310.0409 178.4427 179.8833 350703.3746 -19.5004 -19.9178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45990000 PRESSURE: 45990500 -183.744 43.655 90.9114 43.655 -87.0754 -194.549 90.9114 -194.549 78.7403 GPRESSURE: 45990500 -44.576 -143.018 217.082 -0.315417 -198.093 -265.44 -94.945 -177.029 92.4991 PRESSAVG: 45990500 -42.5577 17.0683 26.2039 17.0683 39.3215 6.13007 26.2039 6.13007 6.93146 GPRESSAVG: 45990500 -40.8315 16.0884 26.9284 17.3968 39.9762 6.01192 24.9361 9.91966 5.67039 TIMING: 45990500 CPU: 67733.8, 0.00925863/step Wall: 67733.8, 0.00925863/step, 10.3118 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45990500 1887.1590 10488.1759 6868.0538 88.2216 -81054.4161 351.6279 0.0000 0.0000 24522.3513 -36848.8266 311.6332 -61371.1779 -36668.3622 310.9663 -64.0265 -50.0566 351131.6936 1.2318 1.6050 PRESSURE: 45991000 51.8851 269.653 140.78 269.653 329.028 36.8415 140.78 36.8415 -81.8374 GPRESSURE: 45991000 9.17754 283.846 266.869 216.699 313.575 -23.9624 178.183 76.0627 -32.933 PRESSAVG: 45991000 -27.9224 25.7073 19.6387 25.7073 57.7145 -8.78438 19.6387 -8.78438 12.2357 GPRESSAVG: 45991000 -27.9413 29.6884 18.7011 23.2281 57.9075 -8.18 18.8871 -8.9552 13.5743 TIMING: 45991000 CPU: 67738.5, 0.00929572/step Wall: 67738.5, 0.00929572/step, 10.3518 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45991000 1873.9100 10502.1364 6904.3886 79.7399 -81465.5920 577.6859 0.0000 0.0000 24466.3790 -37061.3522 310.9219 -61527.7312 -36885.4514 310.7666 99.6918 96.6066 349511.7384 14.0092 14.5135 LDB: ============= START OF LOAD BALANCING ============== 67743.7 LDB: ============== END OF LOAD BALANCING =============== 67743.7 LDB: =============== DONE WITH MIGRATION ================ 67743.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67744.1 LDB: Largest compute 3083 load 0.044113 is 13.4% of average load 0.328621 LDB: Average compute 0.011194 is 3.4% of average load 0.328621 LDB: TIME 67744.1 LOAD: AVG 0.328621 MAX 0.350229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67744.1 LOAD: AVG 0.328621 MAX 0.350229 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67744.1 LOAD: AVG 0.328621 MAX 0.346468 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67744.1 LDB: =============== DONE WITH MIGRATION ================ 67744.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45991500 -175.338 220.445 30.5952 220.445 -398.556 119.843 30.5952 119.843 506.59 GPRESSURE: 45991500 -122.315 292.002 23.6241 213.779 -234.293 258.16 283.068 -84.9471 389.931 PRESSAVG: 45991500 -42.6976 89.9856 34.5951 89.9856 68.7675 20.5561 34.5951 20.5561 15.6804 GPRESSAVG: 45991500 -41.4951 87.265 33.7187 91.0683 67.8764 19.3624 36.134 21.0946 16.0702 TIMING: 45991500 CPU: 67743.1, 0.00927156/step Wall: 67743.1, 0.00927156/step, 10.3236 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45991500 1915.2039 10533.6265 6844.3609 93.0865 -81301.2757 638.7930 0.0000 0.0000 24422.1640 -36854.0409 310.3600 -61276.2049 -36674.9146 310.5837 -22.4346 11.1075 351296.8173 13.9168 14.1505 PRESSURE: 45992000 -380.606 107.958 168.579 107.958 2.5546 -70.0955 168.579 -70.0955 63.2505 GPRESSURE: 45992000 -336.534 163.461 84.7064 53.9823 63.5571 -102.48 281.415 -46.461 121.999 PRESSAVG: 45992000 -49.2768 -8.73785 39.652 -8.73785 32.0134 -4.21282 39.652 -4.21282 -32.8399 GPRESSAVG: 45992000 -48.9779 -8.18523 38.0236 -10.3979 33.0041 -3.88974 36.2073 -5.22019 -31.2433 TIMING: 45992000 CPU: 67747.7, 0.00920048/step Wall: 67747.7, 0.00920048/step, 10.2432 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45992000 1966.6327 10465.8506 6889.8665 82.3153 -81387.1132 654.0991 0.0000 0.0000 24501.9842 -36826.3648 311.3744 -61328.3490 -36651.8350 311.3480 -104.9337 -50.3260 351055.9888 -16.7011 -15.7390 PRESSURE: 45992500 168.023 94.1078 -160.982 94.1078 94.2474 580.694 -160.982 580.694 -562.504 GPRESSURE: 45992500 59.6887 248.324 -158.738 4.77172 44.2619 368.476 -186.854 355.887 -374.681 PRESSAVG: 45992500 -6.37807 -5.01154 -15.8777 -5.01154 75.0653 26.7682 -15.8777 26.7682 -18.4012 GPRESSAVG: 45992500 -4.95876 -3.7896 -16.0535 -5.21185 75.375 28.5411 -14.9499 25.823 -19.1818 TIMING: 45992500 CPU: 67752.3, 0.00927653/step Wall: 67752.3, 0.00927653/step, 10.3266 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45992500 1896.0870 10485.6875 6874.0393 97.3118 -81473.6112 631.9774 0.0000 0.0000 24475.6914 -37012.8168 311.0403 -61488.5083 -36830.7927 310.6131 -100.0779 -90.2436 349596.6774 16.7620 17.0781 LDB: ============= START OF LOAD BALANCING ============== 67758.5 LDB: ============== END OF LOAD BALANCING =============== 67758.5 LDB: =============== DONE WITH MIGRATION ================ 67758.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67758.9 LDB: Largest compute 1316 load 0.043193 is 13.2% of average load 0.326386 LDB: Average compute 0.011202 is 3.4% of average load 0.326386 LDB: TIME 67758.9 LOAD: AVG 0.326386 MAX 0.354444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67758.9 LOAD: AVG 0.326386 MAX 0.354444 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67758.9 LOAD: AVG 0.326386 MAX 0.343931 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67758.9 LDB: =============== DONE WITH MIGRATION ================ 67758.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45993000 -140.347 -167.59 211.991 -167.59 164.393 -143.162 211.991 -143.162 386.002 GPRESSURE: 45993000 -171.101 -263.966 172.659 -98.8937 291.215 -152.609 161.116 69.4262 366.813 PRESSAVG: 45993000 -48.1058 44.1652 30.9667 44.1652 57.6599 21.7087 30.9667 21.7087 -0.000292004 GPRESSAVG: 45993000 -47.6151 42.4526 30.4955 44.0515 59.2592 19.8068 31.8956 23.2612 0.276087 TIMING: 45993000 CPU: 67757, 0.00924939/step Wall: 67757, 0.00924939/step, 10.2951 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45993000 1925.5633 10430.8251 6900.9489 86.4618 -81486.1134 803.7732 0.0000 0.0000 24469.8418 -36868.6992 310.9659 -61338.5410 -36682.3942 310.6264 136.6826 162.3088 350590.2007 3.1846 3.9734 PRESSURE: 45993500 -105.345 101.06 -60.877 101.06 319.007 455.696 -60.877 455.696 118.298 GPRESSURE: 45993500 -45.1163 47.3578 -38.5816 375.291 344.926 480.082 12.6256 378.515 104.449 PRESSAVG: 45993500 -42.6661 2.17011 14.2917 2.17011 -2.85369 15.9864 14.2917 15.9864 7.64738 GPRESSAVG: 45993500 -44.0656 1.50494 16.7107 2.66464 -3.39622 16.1817 14.4017 12.087 10.0116 TIMING: 45993500 CPU: 67761.6, 0.00925853/step Wall: 67761.6, 0.00925853/step, 10.304 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45993500 1891.1047 10515.2013 6852.5481 82.8003 -81129.5687 452.5961 0.0000 0.0000 24426.4009 -36908.9174 310.4139 -61335.3183 -36723.2839 311.4595 110.6535 134.7527 350415.0729 -12.6241 -12.4834 PRESSURE: 45994000 494.922 -128.527 401.525 -128.527 -604.314 -32.9037 401.525 -32.9037 -80.5302 GPRESSURE: 45994000 324.275 -171.554 361.792 12.1598 -477.413 -49.5127 455.398 -20.7054 -29.1071 PRESSAVG: 45994000 -19.3342 11.5307 -33.1285 11.5307 3.94527 39.1635 -33.1285 39.1635 1.34217 GPRESSAVG: 45994000 -18.143 12.2039 -33.1893 9.67828 2.43605 38.399 -31.8162 40.5097 2.88363 TIMING: 45994000 CPU: 67766.2, 0.00930746/step Wall: 67766.2, 0.00930746/step, 10.3571 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45994000 1888.9195 10386.2976 6909.4241 92.7599 -81579.9885 663.9997 0.0000 0.0000 24513.2350 -37125.3527 311.5174 -61638.5877 -36940.7911 309.4252 -63.3071 -60.7484 349952.1931 -4.6823 -4.2744 PRESSURE: 45994500 -175.665 -181.021 -54.1544 -181.021 -359.286 -16.8009 -54.1544 -16.8009 -263.84 GPRESSURE: 45994500 -154.382 -222.07 -63.5391 -133.97 -294.43 95.5616 -73.2973 12.0153 -225.489 PRESSAVG: 45994500 -11.3865 25.9482 32.5491 25.9482 40.8408 6.94079 32.5491 6.94079 -1.72007 GPRESSAVG: 45994500 -10.0022 25.4387 32.0701 28.2083 41.613 5.13747 30.5187 7.57833 -2.0849 TIMING: 45994500 CPU: 67770.9, 0.00934677/step Wall: 67770.9, 0.00934677/step, 10.3996 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45994500 1878.3222 10475.6773 6849.0397 94.0603 -81375.7699 471.7955 0.0000 0.0000 24632.2830 -36974.5920 313.0303 -61606.8750 -36800.9655 309.2564 -266.2637 -224.7669 351006.9958 9.2448 9.8420 LDB: ============= START OF LOAD BALANCING ============== 67773.4 LDB: ============== END OF LOAD BALANCING =============== 67773.4 LDB: =============== DONE WITH MIGRATION ================ 67773.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67773.8 LDB: Largest compute 454 load 0.045060 is 13.7% of average load 0.327818 LDB: Average compute 0.011203 is 3.4% of average load 0.327818 LDB: TIME 67773.8 LOAD: AVG 0.327818 MAX 0.361135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67773.8 LOAD: AVG 0.327818 MAX 0.361135 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67773.8 LOAD: AVG 0.327818 MAX 0.345608 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67773.8 LDB: =============== DONE WITH MIGRATION ================ 67773.8 Info: useSync: 1 useProxySync: 0 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 376.828 -5.25596 -72.0302 -5.25596 40.46 232.865 -72.0302 232.865 389.211 GPRESSURE: 45995000 372.734 56.139 -70.15 -44.6556 123.151 232.126 -122.456 -32.8925 320.865 PRESSAVG: 45995000 -55.2255 13.8161 -7.6493 13.8161 48.4575 64.6895 -7.6493 64.6895 14.8814 GPRESSAVG: 45995000 -56.5925 14.4053 -7.53958 14.8046 48.373 65.3076 -6.59047 62.699 15.2867 TIMING: 45995000 CPU: 67775.6, 0.00930966/step Wall: 67775.6, 0.00930966/step, 10.357 hours remaining, 3920.324219 MB of memory 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 1853.5094 10311.9497 6847.8304 85.4586 -81534.3726 688.7394 0.0000 0.0000 24349.8908 -37396.9944 309.4416 -61746.8852 -37213.2304 309.9751 268.8330 272.2501 350658.6547 2.7045 2.3557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45995000 PRESSURE: 45995500 -4.73013 101.075 -22.14 101.075 -57.6466 -184.435 -22.14 -184.435 148.572 GPRESSURE: 45995500 -52.1027 141.228 124.43 75.7538 59.9371 -177.288 52.4669 -229.116 124.63 PRESSAVG: 45995500 -10.5329 9.44418 86.9272 9.44418 -0.0975541 -95.1078 86.9272 -95.1078 4.23448 GPRESSAVG: 45995500 -8.52809 10.4772 86.7775 9.21297 -0.272632 -94.8101 86.8017 -93.8594 3.19002 TIMING: 45995500 CPU: 67780.2, 0.00932661/step Wall: 67780.2, 0.00932661/step, 10.3746 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45995500 1874.2064 10450.0983 6938.4635 95.4132 -81588.6055 780.5078 0.0000 0.0000 24316.0456 -37133.8708 309.0115 -61449.9163 -36962.9708 309.0905 28.7318 44.1549 350736.0664 -2.1320 -1.8702 PRESSURE: 45996000 -295.895 358.24 -27.9378 358.24 -128.563 191.778 -27.9378 191.778 173.786 GPRESSURE: 45996000 -150.721 440.661 -111.281 465.825 -198.455 151.477 -190.773 92.7608 162.896 PRESSAVG: 45996000 -18.6434 51.05 46.9064 51.05 33.9495 3.53816 46.9064 3.53816 30.1083 GPRESSAVG: 45996000 -18.997 49.3015 46.0847 50.0902 35.2175 4.04044 46.1246 4.19282 31.2725 TIMING: 45996000 CPU: 67784.8, 0.00922871/step Wall: 67784.8, 0.00922871/step, 10.2644 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45996000 1872.4397 10556.6867 6929.4893 95.4968 -81349.8885 548.9811 0.0000 0.0000 24601.6120 -36745.1829 312.6405 -61346.7949 -36572.7691 310.6500 -83.5575 -62.0935 350683.6675 15.1382 15.8310 LDB: ============= START OF LOAD BALANCING ============== 67788.2 LDB: ============== END OF LOAD BALANCING =============== 67788.2 LDB: =============== DONE WITH MIGRATION ================ 67788.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67788.6 LDB: Largest compute 1316 load 0.046593 is 14.2% of average load 0.329151 LDB: Average compute 0.011207 is 3.4% of average load 0.329151 LDB: TIME 67788.6 LOAD: AVG 0.329151 MAX 0.364472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67788.6 LOAD: AVG 0.329151 MAX 0.364472 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67788.6 LOAD: AVG 0.329151 MAX 0.347055 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67788.6 LDB: =============== DONE WITH MIGRATION ================ 67788.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45996500 -443.185 234.087 63.6969 234.087 62.669 263.436 63.6969 263.436 -494.735 GPRESSURE: 45996500 -387.239 240.862 100.019 325.389 45.3676 114.262 27.9478 140.6 -463.844 PRESSAVG: 45996500 0.986301 78.0433 28.5105 78.0433 9.0499 24.3141 28.5105 24.3141 -14.3444 GPRESSAVG: 45996500 1.80787 76.5465 28.8263 76.8657 10.6437 22.7426 28.8592 24.254 -14.8673 TIMING: 45996500 CPU: 67789.5, 0.00929975/step Wall: 67789.5, 0.00929975/step, 10.3421 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45996500 1923.3458 10475.0964 6873.0267 86.8487 -81175.5886 426.7695 0.0000 0.0000 24442.4550 -36948.0464 310.6179 -61390.5014 -36758.9754 311.1008 -291.7504 -268.5719 350321.0625 -1.4361 -0.8052 PRESSURE: 45997000 61.8541 147.576 73.52 147.576 599.085 123.797 73.52 123.797 -689.171 GPRESSURE: 45997000 105.848 -52.6016 125.099 322.761 494.493 131.513 48.378 41.2665 -567.345 PRESSAVG: 45997000 35.7691 44.8992 70.2008 44.8992 2.83355 17.2756 70.2008 17.2756 -21.3855 GPRESSAVG: 45997000 34.3961 45.6869 70.6881 47.7214 4.86975 15.7825 68.5473 18.5625 -20.8448 TIMING: 45997000 CPU: 67794.2, 0.00931721/step Wall: 67794.2, 0.00931721/step, 10.3602 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45997000 1954.2436 10619.2113 6861.3773 78.2897 -81473.8944 579.3391 0.0000 0.0000 24423.2367 -36958.1968 310.3737 -61381.4334 -36780.2538 311.1155 -9.4109 10.9985 350595.0979 5.7390 6.1403 PRESSURE: 45997500 -390.829 101.746 -106.056 101.746 2.1489 510.822 -106.056 510.822 12.9985 GPRESSURE: 45997500 -307 247.01 77.7098 210.518 -96.8577 474.946 -152.307 426.822 62.4551 PRESSAVG: 45997500 12.9534 41.7786 -2.63274 41.7786 -40.8026 1.18816 -2.63274 1.18816 16.6044 GPRESSAVG: 45997500 11.8489 41.3256 -3.08728 41.175 -40.2259 0.85345 -1.75937 3.14419 14.6884 TIMING: 45997500 CPU: 67798.8, 0.0092534/step Wall: 67798.8, 0.0092534/step, 10.288 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45997500 1932.0964 10437.4424 6897.4325 83.8908 -81528.4690 659.8393 0.0000 0.0000 24507.0892 -37010.6784 311.4393 -61517.7676 -36823.5609 310.7529 -125.2272 -113.8008 350078.9764 -3.7483 -4.5629 LDB: ============= START OF LOAD BALANCING ============== 67803.1 LDB: ============== END OF LOAD BALANCING =============== 67803.1 LDB: =============== DONE WITH MIGRATION ================ 67803.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67803.5 LDB: Largest compute 454 load 0.042353 is 12.9% of average load 0.327811 LDB: Average compute 0.011232 is 3.4% of average load 0.327811 LDB: TIME 67803.5 LOAD: AVG 0.327811 MAX 0.368798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67803.5 LOAD: AVG 0.327811 MAX 0.368798 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67803.5 LOAD: AVG 0.327811 MAX 0.345284 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67803.5 LDB: =============== DONE WITH MIGRATION ================ 67803.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45998000 -264.628 47.0973 -38.4299 47.0973 -245.471 340.297 -38.4299 340.297 -203.145 GPRESSURE: 45998000 -169.258 -49.8569 -181.234 -3.09454 -232.979 308.907 -164.18 119.626 -236.326 PRESSAVG: 45998000 1.7916 49.7724 -9.84625 49.7724 -56.4425 -4.71621 -9.84625 -4.71621 -3.17215 GPRESSAVG: 45998000 0.95008 50.6101 -10.8535 50.1862 -58.6513 -5.91072 -12.1093 -4.416 -3.5702 TIMING: 45998000 CPU: 67803.4, 0.00923315/step Wall: 67803.4, 0.00923315/step, 10.2642 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45998000 1880.1437 10330.8152 6865.0115 100.0488 -81385.4471 691.6723 0.0000 0.0000 24593.0619 -36924.6937 312.5318 -61517.7556 -36747.9960 310.5269 -237.7477 -212.8544 350966.5118 -19.2743 -20.4238 PRESSURE: 45998500 -405.98 -207.063 -40.3187 -207.063 72.098 120.252 -40.3187 120.252 -26.4901 GPRESSURE: 45998500 -374.499 -301.377 -185.622 -144.338 203.47 -20.0209 -153.655 116.084 -166.723 PRESSAVG: 45998500 -7.25363 68.8202 3.4935 68.8202 4.43756 23.1821 3.4935 23.1821 14.7937 GPRESSAVG: 45998500 -6.76291 68.7672 4.7811 69.0351 2.3286 21.89 3.58715 21.0469 14.0787 TIMING: 45998500 CPU: 67808, 0.0092782/step Wall: 67808, 0.0092782/step, 10.313 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45998500 1944.7015 10484.3499 6884.7799 87.1746 -81437.7143 568.6014 0.0000 0.0000 24449.2433 -37018.8637 310.7042 -61468.1070 -36845.9354 310.2218 -120.1239 -112.5841 350589.2304 3.9925 3.2148 PRESSURE: 45999000 107.909 -127.036 -218.087 -127.036 212.09 -23.2396 -218.087 -23.2396 17.5371 GPRESSURE: 45999000 42.3682 -359.742 -225.688 88.4883 103.995 212.031 -82.9829 -133.608 233.987 PRESSAVG: 45999000 -62.936 30.2615 10.566 30.2615 15.6699 7.22101 10.566 7.22101 -14.2381 GPRESSAVG: 45999000 -62.048 31.035 9.4066 29.4838 14.5868 7.20261 10.3846 8.22854 -14.3385 TIMING: 45999000 CPU: 67812.7, 0.00926452/step Wall: 67812.7, 0.00926452/step, 10.2965 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45999000 1848.7035 10554.7393 6893.9574 96.1754 -81292.2059 618.7599 0.0000 0.0000 24211.7123 -37068.1582 307.6856 -61279.8705 -36895.5535 310.4170 112.5122 126.7837 350664.7329 -20.5014 -20.5999 LDB: ============= START OF LOAD BALANCING ============== 67817.9 LDB: ============== END OF LOAD BALANCING =============== 67817.9 LDB: =============== DONE WITH MIGRATION ================ 67817.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67818.3 LDB: Largest compute 1316 load 0.043473 is 13.2% of average load 0.329093 LDB: Average compute 0.011257 is 3.4% of average load 0.329093 LDB: TIME 67818.3 LOAD: AVG 0.329093 MAX 0.367145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67818.3 LOAD: AVG 0.329093 MAX 0.367145 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67818.3 LOAD: AVG 0.329093 MAX 0.346574 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67818.3 LDB: =============== DONE WITH MIGRATION ================ 67818.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45999500 -223.366 356.051 -79.4979 356.051 -30.9759 35.0161 -79.4979 35.0161 495.497 GPRESSURE: 45999500 -154.484 282.302 -153.834 314.922 -5.98407 -106.536 11.8724 61.6427 458.669 PRESSAVG: 45999500 15.4223 27.3869 12.2897 27.3869 -20.7109 -28.2926 12.2897 -28.2926 -14.8054 GPRESSAVG: 45999500 15.1086 26.3746 13.1556 28.2063 -19.5137 -30.3132 12.2184 -27.9226 -15.548 TIMING: 45999500 CPU: 67817.3, 0.00935115/step Wall: 67817.3, 0.00935116/step, 10.3915 hours remaining, 3920.324219 MB of memory in use. ENERGY: 45999500 1928.2697 10538.1674 6837.2400 89.0045 -81847.6503 629.2122 0.0000 0.0000 24599.0167 -37226.7399 312.6075 -61825.7566 -37045.2850 310.4271 80.3852 99.4004 348990.1771 -6.6980 -6.6510 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 166.051 -158.998 138.255 -158.998 -189.186 -67.9397 138.255 -67.9397 16.4891 GPRESSURE: 46000000 399.948 -164.461 63.7288 -83.9673 -254.176 -36.0014 102.747 -141.952 -89.5369 PRESSAVG: 46000000 13.6873 41.2559 37.9939 41.2559 -55.2485 17.4349 37.9939 17.4349 -1.13995 GPRESSAVG: 46000000 14.943 42.9814 35.8358 40.7473 -54.3142 16.8079 38.5149 17.0368 -3.39825 TIMING: 46000000 CPU: 67822, 0.00928817/step Wall: 67822, 0.00928817/step, 10.3202 hours remaining, 3920.324219 MB of memory 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 1955.1024 10507.7400 6882.0678 88.2731 -81552.3846 579.2720 0.0000 0.0000 24066.4889 -37473.4403 305.8401 -61539.9292 -37299.2286 309.8486 -2.2151 18.7452 350417.2204 -14.2337 -14.2565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000000 PRESSURE: 46000500 -470.742 42.3286 -419.141 42.3286 -391.596 -15.9883 -419.141 -15.9883 171.593 GPRESSURE: 46000500 -438.528 -113.806 -476.674 120.833 -403.418 57.3161 -275.3 158.313 189.848 PRESSAVG: 46000500 12.3558 9.64291 -20.006 9.64291 -62.2404 -55.771 -20.006 -55.771 22.5259 GPRESSAVG: 46000500 14.5388 9.36216 -19.5398 9.54447 -61.6769 -57.8047 -19.6867 -54.5678 21.0752 TIMING: 46000500 CPU: 67826.6, 0.00926007/step Wall: 67826.6, 0.00926007/step, 10.2877 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46000500 1926.3255 10421.1281 6867.4576 90.4898 -81449.7901 465.8231 0.0000 0.0000 24377.0833 -37301.4827 309.7871 -61678.5660 -37127.7951 309.2275 -230.2482 -217.3661 349032.8822 -9.1196 -8.6876 LDB: ============= START OF LOAD BALANCING ============== 67832.8 LDB: ============== END OF LOAD BALANCING =============== 67832.8 LDB: =============== DONE WITH MIGRATION ================ 67832.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67833.2 LDB: Largest compute 3083 load 0.043948 is 13.3% of average load 0.329441 LDB: Average compute 0.011257 is 3.4% of average load 0.329441 LDB: TIME 67833.2 LOAD: AVG 0.329441 MAX 0.354225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67833.2 LOAD: AVG 0.329441 MAX 0.354225 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67833.2 LOAD: AVG 0.329441 MAX 0.347124 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67833.2 LDB: =============== DONE WITH MIGRATION ================ 67833.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46001000 29.9436 -104.984 196.832 -104.984 230.442 307.891 196.832 307.891 35.1152 GPRESSURE: 46001000 120.907 31.7648 279.534 -160.733 357.106 354.727 53.5619 181.294 -19.1014 PRESSAVG: 46001000 17.6376 -16.8388 -30.1846 -16.8388 -59.4315 -10.9451 -30.1846 -10.9451 -1.17053 GPRESSAVG: 46001000 17.4622 -16.1033 -31.1431 -17.6627 -59.4026 -8.8169 -30.6579 -13.1739 -0.283488 TIMING: 46001000 CPU: 67831.3, 0.00928507/step Wall: 67831.3, 0.00928507/step, 10.3142 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46001000 1870.9531 10382.9678 6910.6856 96.3158 -81749.5115 836.5015 0.0000 0.0000 24640.4300 -37011.6577 313.1338 -61652.0877 -36837.2627 309.9971 98.5004 152.9706 349672.3752 -14.3215 -14.0746 PRESSURE: 46001500 -281.398 -255.333 -390.458 -255.333 -469.682 166.713 -390.458 166.713 -103.09 GPRESSURE: 46001500 -167.163 -220.478 -436.508 -216.057 -470.909 268.187 -139.103 128.238 -135.147 PRESSAVG: 46001500 51.2118 47.9115 -34.1302 47.9115 22.253 -14.8444 -34.1302 -14.8444 -1.66561 GPRESSAVG: 46001500 51.6313 49.0857 -35.5298 47.8783 23.2843 -15.4221 -32.3997 -15.0827 -1.588 TIMING: 46001500 CPU: 67835.9, 0.00926508/step Wall: 67835.9, 0.00926508/step, 10.2907 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46001500 1922.5275 10454.6725 6905.1824 92.0212 -81381.7526 417.1359 0.0000 0.0000 24446.6765 -37143.5366 310.6715 -61590.2132 -36960.7121 310.8983 -284.7233 -257.7398 349390.3398 23.9331 24.4426 PRESSURE: 46002000 -243.835 273.591 -172.029 273.591 -367.188 -187.45 -172.029 -187.45 -593.482 GPRESSURE: 46002000 -266.176 241.783 -264.124 297.639 -409.656 -63.9212 -170.156 -123.621 -435.104 PRESSAVG: 46002000 41.2411 19.0955 -16.1134 19.0955 5.08215 -8.70495 -16.1134 -8.70495 -16.7433 GPRESSAVG: 46002000 41.1193 19.9241 -15.2023 18.0314 4.58799 -8.26264 -14.5765 -7.39218 -18.448 TIMING: 46002000 CPU: 67840.5, 0.00923724/step Wall: 67840.5, 0.00923724/step, 10.2585 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46002000 1856.5392 10328.7179 6942.6232 94.4720 -81489.0665 656.6789 0.0000 0.0000 24338.4663 -37271.5690 309.2964 -61610.0353 -37096.3903 310.0981 -401.5020 -370.3121 349931.0857 9.8600 9.0864 PRESSURE: 46002500 -239.386 156.363 -108.904 156.363 -607.918 -278.589 -108.904 -278.589 89.8919 GPRESSURE: 46002500 -71.5851 58.926 -8.66005 165.03 -633.769 -150.504 -164.466 -227.211 -28.4044 PRESSAVG: 46002500 28.6195 -14.4827 58.3261 -14.4827 -14.9301 -36.3762 58.3261 -36.3762 12.6463 GPRESSAVG: 46002500 28.8668 -14.4634 58.0644 -13.6515 -16.1024 -35.2557 59.4638 -35.7933 11.793 TIMING: 46002500 CPU: 67845.2, 0.00927891/step Wall: 67845.2, 0.00927891/step, 10.3035 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46002500 1917.7673 10351.0538 6860.3415 94.6089 -81408.2951 575.4897 0.0000 0.0000 24402.9735 -37206.0604 310.1162 -61609.0339 -37020.0354 309.9047 -252.4707 -244.5860 350292.3409 8.7786 8.1858 LDB: ============= START OF LOAD BALANCING ============== 67847.6 LDB: ============== END OF LOAD BALANCING =============== 67847.6 LDB: =============== DONE WITH MIGRATION ================ 67847.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67848 LDB: Largest compute 3083 load 0.044369 is 13.5% of average load 0.328864 LDB: Average compute 0.011230 is 3.4% of average load 0.328864 LDB: TIME 67848 LOAD: AVG 0.328864 MAX 0.361172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67848 LOAD: AVG 0.328864 MAX 0.361172 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67848 LOAD: AVG 0.328864 MAX 0.346733 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67848 LDB: =============== DONE WITH MIGRATION ================ 67848 Info: useSync: 1 useProxySync: 0 PRESSURE: 46003000 -203.768 -156.321 35.6082 -156.321 -280.053 -226.227 35.6082 -226.227 -533.287 GPRESSURE: 46003000 -307.89 118.068 53.4632 -54.5395 -60.6348 -280.986 -0.053864 -157.808 -549.903 PRESSAVG: 46003000 -12.8986 -30.2073 8.67075 -30.2073 28.461 26.3188 8.67075 26.3188 24.7048 GPRESSAVG: 46003000 -16.0108 -30.5013 12.3106 -29.8645 28.4887 26.1516 7.58239 26.6008 23.6074 TIMING: 46003000 CPU: 67849.8, 0.0093344/step Wall: 67849.8, 0.0093344/step, 10.3638 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46003000 1907.1693 10411.8924 6853.3452 95.0297 -81239.1048 366.6217 0.0000 0.0000 24399.0634 -37205.9831 310.0665 -61605.0465 -37028.2324 309.4850 -339.0358 -306.1424 348541.6287 13.4224 12.0285 PRESSURE: 46003500 597.953 193.841 -0.592305 193.841 57.0775 234.152 -0.592305 234.152 -151.547 GPRESSURE: 46003500 593.957 73.9023 -130.999 159.571 57.9721 217.956 186.654 94.5903 -44.9376 PRESSAVG: 46003500 -103.657 -31.8413 -40.1726 -31.8413 94.8374 10.4369 -40.1726 10.4369 19.5852 GPRESSAVG: 46003500 -102.856 -29.2714 -40.1566 -32.6514 94.9967 10.2112 -40.6388 9.59084 19.1343 TIMING: 46003500 CPU: 67854.5, 0.00931854/step Wall: 67854.5, 0.00931854/step, 10.3449 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46003500 1887.7509 10381.6737 6912.8133 84.1573 -81645.8371 768.5152 0.0000 0.0000 24476.9356 -37133.9912 311.0561 -61610.9268 -36955.4062 309.8376 167.8277 202.3306 349394.6819 3.5886 3.7582 PRESSURE: 46004000 -16.2879 -88.6334 81.7425 -88.6334 378.965 -167.388 81.7425 -167.388 -20.9121 GPRESSURE: 46004000 93.7559 139.404 173.318 -112.422 298.055 -47.0966 -41.7879 -101.808 79.9655 PRESSAVG: 46004000 22.2557 -4.1785 -26.2931 -4.1785 29.1016 -21.2634 -26.2931 -21.2634 -8.28038 GPRESSAVG: 46004000 20.9662 -6.52163 -25.887 -5.31387 28.5983 -21.6442 -26.309 -23.0461 -7.61995 TIMING: 46004000 CPU: 67859.1, 0.00929602/step Wall: 67859.1, 0.00929602/step, 10.3186 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46004000 1880.4623 10512.8102 6871.3332 80.3851 -81422.4582 734.5096 0.0000 0.0000 24592.0109 -36750.9469 312.5185 -61342.9578 -36575.2791 311.4929 113.9215 157.2589 349898.9384 14.3590 13.9815 LDB: ============= START OF LOAD BALANCING ============== 67862.5 LDB: ============== END OF LOAD BALANCING =============== 67862.5 LDB: =============== DONE WITH MIGRATION ================ 67862.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67862.9 LDB: Largest compute 454 load 0.041292 is 12.6% of average load 0.327422 LDB: Average compute 0.011216 is 3.4% of average load 0.327422 LDB: TIME 67862.9 LOAD: AVG 0.327422 MAX 0.358314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67862.9 LOAD: AVG 0.327422 MAX 0.358314 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67862.9 LOAD: AVG 0.327422 MAX 0.345116 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67862.9 LDB: =============== DONE WITH MIGRATION ================ 67862.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46004500 -449.074 51.3326 -28.6774 51.3326 -723.64 213.443 -28.6774 213.443 -448.457 GPRESSURE: 46004500 -463.547 85.8743 65.4651 60.3403 -699.363 249.281 -47.5615 102.355 -464.156 PRESSAVG: 46004500 -41.1987 41.3554 56.262 41.3554 52.7839 -37.6919 56.262 -37.6919 15.419 GPRESSAVG: 46004500 -41.2204 42.5995 57.6668 40.3719 52.8321 -37.4135 57.7644 -37.4728 15.1383 TIMING: 46004500 CPU: 67863.8, 0.0092986/step Wall: 67863.8, 0.0092986/step, 10.3202 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46004500 1875.0693 10585.2421 6902.4259 74.8820 -81231.0094 377.6184 0.0000 0.0000 24350.5561 -37065.2156 309.4500 -61415.7716 -36886.2082 310.9058 -540.3904 -542.3555 350944.0468 9.0014 8.9167 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 -471.377 44.3525 36.8168 44.3525 30.2611 -6.2746 36.8168 -6.2746 -690.619 GPRESSURE: 46005000 -376.96 -131.043 34.9051 130.339 80.4896 157.81 -65.0756 14.8578 -771.391 PRESSAVG: 46005000 -94.0406 -66.599 8.59416 -66.5989 43.2215 -77.9744 8.59416 -77.9744 8.90497 GPRESSAVG: 46005000 -94.7486 -67.4614 7.66136 -65.5854 43.0557 -78.036 8.81757 -78.5697 9.28287 TIMING: 46005000 CPU: 67868.4, 0.00927703/step Wall: 67868.4, 0.00927704/step, 10.2949 hours remaining, 3920.324219 MB of memory 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 1941.8388 10473.4657 6851.6694 90.6314 -81488.4972 659.2596 0.0000 0.0000 24387.6468 -37083.9854 309.9214 -61471.6322 -36904.6131 310.2101 -377.2451 -355.9538 350864.2848 -13.9714 -14.1367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46005000 PRESSURE: 46005500 -252.408 209.223 59.2605 209.223 -424.02 107.582 59.2605 107.582 -391.877 GPRESSURE: 46005500 -143.146 80.1954 13.1648 312.142 -429.749 -14.5139 54.8991 -130.115 -453.863 PRESSAVG: 46005500 -49.808 38.3831 5.7038 38.3831 27.8172 53.4726 5.7038 53.4726 20.754 GPRESSAVG: 46005500 -48.6667 39.9393 5.96089 41.8216 28.692 54.0802 5.48925 56.177 19.3195 TIMING: 46005500 CPU: 67873.1, 0.0092667/step Wall: 67873.1, 0.0092667/step, 10.2822 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46005500 1913.7952 10498.0687 6951.6600 85.9142 -81159.3532 386.8428 0.0000 0.0000 24202.5015 -37120.5709 307.5685 -61323.0724 -36941.9157 309.5613 -356.1018 -342.2530 349891.8433 -0.4123 -0.2184 LDB: ============= START OF LOAD BALANCING ============== 67877.4 LDB: ============== END OF LOAD BALANCING =============== 67877.4 LDB: =============== DONE WITH MIGRATION ================ 67877.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67877.7 LDB: Largest compute 454 load 0.045830 is 14.0% of average load 0.328365 LDB: Average compute 0.011213 is 3.4% of average load 0.328365 LDB: TIME 67877.7 LOAD: AVG 0.328365 MAX 0.361601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67877.7 LOAD: AVG 0.328365 MAX 0.361601 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67877.7 LOAD: AVG 0.328365 MAX 0.346061 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67877.7 LDB: =============== DONE WITH MIGRATION ================ 67877.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46006000 138.012 -121.948 -266.657 -121.948 44.8501 236.607 -266.657 236.607 643.67 GPRESSURE: 46006000 171.268 -59.376 -171.357 -35.722 -37.6441 104.644 -214.92 282.05 699.069 PRESSAVG: 46006000 -23.074 21.1571 19.002 21.1571 71.6399 -2.86534 19.002 -2.86534 -4.59411 GPRESSAVG: 46006000 -24.2631 21.7269 18.1387 16.8405 71.1284 -2.45318 19.872 -3.09524 -4.84579 TIMING: 46006000 CPU: 67877.7, 0.00925538/step Wall: 67877.7, 0.00925538/step, 10.2683 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46006000 1894.1174 10325.3544 6900.2213 99.3099 -81444.8438 641.5126 0.0000 0.0000 24443.8703 -37140.4578 310.6359 -61584.3282 -36956.7517 310.1456 275.5108 277.5643 350637.7107 14.6573 14.0065 PRESSURE: 46006500 374.116 39.2623 -353.849 39.2623 309.676 236.885 -353.849 236.885 751.8 GPRESSURE: 46006500 343.644 16.6428 -396.11 261.261 368.191 233.033 -323.389 136.59 813.053 PRESSAVG: 46006500 37.7893 -32.8262 39.967 -32.8262 -4.31141 -0.636635 39.967 -0.636635 -43.44 GPRESSAVG: 46006500 37.3332 -33.3545 39.1349 -29.9992 -4.09581 0.367439 41.0466 -2.00561 -43.0086 TIMING: 46006500 CPU: 67882.3, 0.00921428/step Wall: 67882.3, 0.00921428/step, 10.2215 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46006500 1877.8446 10342.4729 6841.0065 94.3803 -81611.7033 863.7477 0.0000 0.0000 24582.7520 -37009.4993 312.4008 -61592.2513 -36832.6574 310.4765 478.5305 508.2961 350217.2359 -3.3207 -3.2571 PRESSURE: 46007000 -166.214 352.013 -86.3199 352.013 270.996 140.612 -86.3199 140.612 -425.137 GPRESSURE: 46007000 -152.297 283.194 -232.297 301.2 279.507 127.14 34.1894 7.18099 -424.98 PRESSAVG: 46007000 10.8486 35.02 25.6444 35.02 -28.018 15.6775 25.6444 15.6775 -10.565 GPRESSAVG: 46007000 10.6628 34.8543 25.2953 36.3857 -29.3514 14.9936 25.7497 14.3173 -12.0576 TIMING: 46007000 CPU: 67886.9, 0.00931342/step Wall: 67886.9, 0.00931342/step, 10.3301 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46007000 1874.4975 10411.2385 6886.1912 82.7569 -81496.5049 539.8775 0.0000 0.0000 24586.7574 -37115.1859 312.4517 -61701.9433 -36937.8762 310.1889 -106.7850 -99.2564 350762.8861 -9.2448 -10.2488 LDB: ============= START OF LOAD BALANCING ============== 67892.2 LDB: ============== END OF LOAD BALANCING =============== 67892.2 LDB: =============== DONE WITH MIGRATION ================ 67892.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67892.6 LDB: Largest compute 3083 load 0.045791 is 13.9% of average load 0.328264 LDB: Average compute 0.011221 is 3.4% of average load 0.328264 LDB: TIME 67892.6 LOAD: AVG 0.328264 MAX 0.360355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67892.6 LOAD: AVG 0.328264 MAX 0.360355 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67892.6 LOAD: AVG 0.328264 MAX 0.345579 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67892.6 LDB: =============== DONE WITH MIGRATION ================ 67892.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46007500 282.275 21.8284 169.39 21.8284 112.515 -214.356 169.39 -214.356 -27.5221 GPRESSURE: 46007500 191.231 206.937 3.92046 129.007 253.993 -280.032 159.442 -209.61 -51.764 PRESSAVG: 46007500 10.3613 46.0718 -35.9449 46.0718 -9.22027 21.4666 -35.9449 21.4666 10.6677 GPRESSAVG: 46007500 9.53219 48.0309 -37.089 43.5857 -8.19342 21.6788 -36.4021 22.8913 10.9818 TIMING: 46007500 CPU: 67891.6, 0.00928512/step Wall: 67891.6, 0.00928512/step, 10.2975 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46007500 1846.8398 10506.7337 6885.2743 84.0389 -81201.5340 482.6091 0.0000 0.0000 24449.4098 -36946.6283 310.7063 -61396.0381 -36762.5810 311.3762 122.4229 131.1534 351037.2863 3.9362 4.1068 PRESSURE: 46008000 -570.23 -219.884 174.566 -219.884 44.7904 23.7971 174.566 23.7971 -511.298 GPRESSURE: 46008000 -582.111 -325.612 344.844 -304.568 -6.91772 96.0633 124.853 3.71255 -364.037 PRESSAVG: 46008000 -12.0732 -24.365 6.84145 -24.365 -10.8975 -21.6087 6.84145 -21.6087 1.77591 GPRESSAVG: 46008000 -10.9248 -23.9802 8.22838 -25.974 -13.0801 -23.0831 5.97734 -24.7013 2.0035 TIMING: 46008000 CPU: 67896.2, 0.00929705/step Wall: 67896.2, 0.00929705/step, 10.3094 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46008000 1956.6660 10489.5689 6906.8693 84.0590 -81392.2461 659.3802 0.0000 0.0000 24577.5313 -36718.1712 312.3345 -61295.7025 -36546.5688 311.7639 -345.5793 -317.6884 351086.7615 -7.0649 -7.3338 PRESSURE: 46008500 -276.217 61.9614 -36.7511 61.9614 -492.827 63.7721 -36.7511 63.7721 -472.64 GPRESSURE: 46008500 -376.979 32.1295 162.298 -133.963 -292.705 -25.6708 -107.93 -16.2446 -505.21 PRESSAVG: 46008500 -15.2206 37.5875 56.8353 37.5875 46.197 20.1496 56.8353 20.1496 9.36473 GPRESSAVG: 46008500 -15.2974 35.9998 55.2368 36.6726 47.4718 21.9693 56.0729 21.5714 9.06442 TIMING: 46008500 CPU: 67900.9, 0.00930482/step Wall: 67900.9, 0.00930482/step, 10.3167 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46008500 1946.0709 10480.9849 6864.7173 84.6652 -81325.1053 578.1909 0.0000 0.0000 24655.3891 -36715.0870 313.3239 -61370.4761 -36529.0226 313.1787 -413.8948 -391.6314 350085.5767 13.4470 13.7463 LDB: ============= START OF LOAD BALANCING ============== 67907 LDB: ============== END OF LOAD BALANCING =============== 67907 LDB: =============== DONE WITH MIGRATION ================ 67907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67907.4 LDB: Largest compute 3083 load 0.044053 is 13.4% of average load 0.329127 LDB: Average compute 0.011239 is 3.4% of average load 0.329127 LDB: TIME 67907.4 LOAD: AVG 0.329127 MAX 0.36066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67907.4 LOAD: AVG 0.329127 MAX 0.36066 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67907.4 LOAD: AVG 0.329127 MAX 0.346813 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67907.4 LDB: =============== DONE WITH MIGRATION ================ 67907.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46009000 161.182 173.019 -163.023 173.019 -45.5861 5.45373 -163.023 5.45373 -77.6096 GPRESSURE: 46009000 145.886 161.62 -38.987 23.9902 -22.8812 -89.5273 -119.388 -120.784 -55.0692 PRESSAVG: 46009000 45.9407 18.4035 22.2947 18.4035 24.5809 -29.3134 22.2947 -29.3134 -0.954515 GPRESSAVG: 46009000 44.8419 17.7947 21.9246 17.785 24.9252 -28.0371 22.4403 -27.1273 -0.156442 TIMING: 46009000 CPU: 67905.5, 0.00925115/step Wall: 67905.5, 0.00925115/step, 10.2559 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46009000 1938.7738 10526.9820 6923.8281 95.9901 -81301.0892 567.3873 0.0000 0.0000 24629.7554 -36618.3725 312.9981 -61248.1279 -36442.5460 312.2506 12.6620 22.6453 349507.2208 23.1890 23.2036 PRESSURE: 46009500 -155.892 145.815 -260.111 145.815 -156.758 371.801 -260.111 371.801 251.545 GPRESSURE: 46009500 -199.018 162.736 -362.43 120.988 71.4292 217.584 -383.155 203.167 141.727 PRESSAVG: 46009500 -21.6797 76.5081 2.10788 76.5081 -29.1242 21.7684 2.10788 21.7684 1.90491 GPRESSAVG: 46009500 -20.1801 76.7229 3.20512 78.7948 -29.2486 22.9382 4.31634 22.0842 0.356976 TIMING: 46009500 CPU: 67910.2, 0.00930701/step Wall: 67910.2, 0.00930701/step, 10.3166 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46009500 1918.6596 10577.6702 6955.1528 110.5427 -81258.8189 640.2506 0.0000 0.0000 24406.8407 -36649.7023 310.1653 -61056.5430 -36483.7863 313.3158 -20.3687 4.7126 350644.8265 -16.2997 -16.3572 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 580.417 191.452 -303.477 191.452 118.46 -145.269 -303.477 -145.269 -194.546 GPRESSURE: 46010000 454.619 119.911 -366.741 238.753 138.033 -61.3658 -439.415 -125.854 -41.03 PRESSAVG: 46010000 12.1553 55.857 4.84165 55.857 -13.7986 -97.3199 4.84165 -97.3199 22.457 GPRESSAVG: 46010000 8.79188 59.034 6.26068 53.4199 -14.4675 -97.272 6.09534 -96.4727 24.9541 TIMING: 46010000 CPU: 67914.8, 0.00928054/step Wall: 67914.8, 0.00928054/step, 10.2859 hours remaining, 3920.324219 MB of memory 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 1935.3019 10474.1874 6857.2342 104.3991 -81206.9513 500.3371 0.0000 0.0000 24580.5630 -36754.9286 312.3730 -61335.4916 -36574.2119 311.3964 168.1106 183.8740 350063.7888 6.9379 6.4262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46010000 PRESSURE: 46010500 311.33 -175.301 -95.2347 -175.301 456.576 -134.988 -95.2347 -134.988 412.94 GPRESSURE: 46010500 323.642 -56.9569 -96.5763 -160.238 559.109 -211.17 -53.517 -88.7805 384.221 PRESSAVG: 46010500 -24.0959 66.9418 -21.6768 66.9418 60.3126 -1.14604 -21.6768 -1.14604 -1.44323 GPRESSAVG: 46010500 -23.9086 66.9974 -22.4837 68.1235 60.8589 -3.91307 -19.8838 -1.72878 -3.09607 TIMING: 46010500 CPU: 67919.5, 0.00931041/step Wall: 67919.5, 0.00931041/step, 10.3177 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46010500 1862.2152 10462.0181 6900.1956 80.2576 -81576.7247 869.4516 0.0000 0.0000 24429.6269 -36972.9598 310.4549 -61402.5867 -36798.5482 311.3418 393.6156 422.3237 350342.4083 11.5912 11.2847 LDB: ============= START OF LOAD BALANCING ============== 67921.9 LDB: ============== END OF LOAD BALANCING =============== 67921.9 LDB: =============== DONE WITH MIGRATION ================ 67921.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67922.3 LDB: Largest compute 282 load 0.043350 is 13.2% of average load 0.328456 LDB: Average compute 0.011201 is 3.4% of average load 0.328456 LDB: TIME 67922.3 LOAD: AVG 0.328456 MAX 0.362058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67922.3 LOAD: AVG 0.328456 MAX 0.362058 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67922.3 LOAD: AVG 0.328456 MAX 0.346301 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67922.3 LDB: =============== DONE WITH MIGRATION ================ 67922.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46011000 168.107 -9.21919 162.883 -9.21919 -527.866 46.6797 162.883 46.6797 -310.58 GPRESSURE: 46011000 185.895 168.887 284.643 -35.0194 -522.004 -43.1998 -49.7106 76.7157 -295.496 PRESSAVG: 46011000 15.966 20.355 10.3199 20.355 4.11046 -10.9827 10.3199 -10.9827 -22.5595 GPRESSAVG: 46011000 18.0971 18.3998 10.7178 20.5649 3.38089 -10.8346 7.16953 -8.74384 -22.9342 TIMING: 46011000 CPU: 67924.1, 0.00929678/step Wall: 67924.1, 0.00929678/step, 10.3013 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46011000 1988.3826 10392.1240 6928.9591 87.5980 -81144.9156 406.9113 0.0000 0.0000 24334.7156 -37006.2251 309.2487 -61340.9407 -36836.2064 310.4759 -223.4465 -210.5350 349906.1654 -0.8277 -0.4854 PRESSURE: 46011500 -437.418 -88.8317 -111.481 -88.8317 -380.308 355.418 -111.481 355.418 -475.254 GPRESSURE: 46011500 -431.059 -137.138 -228.356 2.23396 -250.653 399.846 -280.655 329.401 -553.671 PRESSAVG: 46011500 -59.8 18.273 -24.6732 18.273 44.0924 2.23404 -24.6732 2.23404 -0.429356 GPRESSAVG: 46011500 -60.5016 16.9786 -26.8388 20.1812 43.5898 1.88148 -23.9141 3.49356 -1.11926 TIMING: 46011500 CPU: 67928.7, 0.00925676/step Wall: 67928.7, 0.00925676/step, 10.2557 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46011500 1899.7978 10317.9077 6940.8563 87.7674 -81313.7144 404.4621 0.0000 0.0000 24505.2376 -37157.6857 311.4157 -61662.9232 -36969.0072 310.5413 -430.9933 -411.7944 349799.8028 -5.3790 -6.0104 PRESSURE: 46012000 222.853 255.208 178.326 255.208 105.807 25.1821 178.326 25.1821 377.728 GPRESSURE: 46012000 196.37 -29.842 34.4791 272.431 254.627 140.849 299.9 187.702 237.467 PRESSAVG: 46012000 22.0294 15.2918 5.52976 15.2918 -35.0868 -3.93173 5.52976 -3.93173 -6.51611 GPRESSAVG: 46012000 22.0672 15.0925 6.35986 15.6059 -34.2104 -3.08425 6.16627 -4.37459 -7.82938 TIMING: 46012000 CPU: 67933.4, 0.00931583/step Wall: 67933.4, 0.00931583/step, 10.3199 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46012000 1907.1311 10472.3812 6894.0749 87.3255 -81181.9494 523.2994 0.0000 0.0000 24380.5987 -36917.1385 309.8318 -61297.7372 -36742.2938 310.8272 235.4625 229.4879 350085.1481 -6.5245 -6.6575 LDB: ============= START OF LOAD BALANCING ============== 67936.8 LDB: ============== END OF LOAD BALANCING =============== 67936.8 LDB: =============== DONE WITH MIGRATION ================ 67936.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67937.1 LDB: Largest compute 3084 load 0.043923 is 13.4% of average load 0.328568 LDB: Average compute 0.011219 is 3.4% of average load 0.328568 LDB: TIME 67937.2 LOAD: AVG 0.328568 MAX 0.357116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67937.2 LOAD: AVG 0.328568 MAX 0.357116 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67937.2 LOAD: AVG 0.328568 MAX 0.346434 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67937.2 LDB: =============== DONE WITH MIGRATION ================ 67937.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46012500 890.366 -77.834 32.1669 -77.834 181.364 298.699 32.1669 298.699 989.481 GPRESSURE: 46012500 847.275 -123.559 -34.7215 231.436 249.937 234.178 56.0255 299.797 1043.09 PRESSAVG: 46012500 -35.6013 -27.8917 33.7114 -27.8917 25.2444 35.6245 33.7114 35.6245 -14.3256 GPRESSAVG: 46012500 -34.3561 -26.3581 33.7852 -29.7942 24.0643 34.2732 31.4772 33.3242 -12.9289 TIMING: 46012500 CPU: 67938, 0.00927678/step Wall: 67938, 0.00927678/step, 10.2753 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46012500 1949.2272 10478.6141 6834.2333 77.4939 -81491.6964 793.0822 0.0000 0.0000 24591.7153 -36767.3306 312.5147 -61359.0459 -36596.3705 310.7279 687.0701 713.4344 349391.6724 -8.2275 -7.7402 PRESSURE: 46013000 272.318 86.9997 61.6714 86.9997 418.558 449.478 61.6714 449.478 178.863 GPRESSURE: 46013000 254.38 166.992 7.3733 170.375 308.117 514.287 -42.5282 302.374 351.78 PRESSAVG: 46013000 -63.4056 -13.031 -12.9277 -13.031 -28.0092 23.159 -12.9277 23.159 -12.0527 GPRESSAVG: 46013000 -64.651 -13.6185 -11.0861 -13.0943 -27.9362 25.448 -11.4425 23.469 -12.6024 TIMING: 46013000 CPU: 67942.7, 0.00927874/step Wall: 67942.7, 0.00927874/step, 10.2762 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46013000 1950.6557 10530.0667 6838.6193 85.0507 -81224.9625 586.9438 0.0000 0.0000 24314.9533 -36918.6730 308.9976 -61233.6263 -36751.3597 311.5330 289.9129 304.7591 350756.6886 -34.4892 -35.0632 PRESSURE: 46013500 222.883 283.898 143.236 283.898 -225.105 -138.342 143.236 -138.342 -61.0215 GPRESSURE: 46013500 347.91 320.754 139.74 263.134 -191.945 -192.88 153.829 -306.19 -153.994 PRESSAVG: 46013500 -33.7273 -32.0647 -54.9621 -32.0647 27.483 24.5094 -54.9621 24.5094 -3.09434 GPRESSAVG: 46013500 -32.6777 -32.9029 -55.7789 -31.3968 26.8525 24.2154 -57.0497 22.8601 -1.63638 TIMING: 46013500 CPU: 67947.3, 0.00928929/step Wall: 67947.3, 0.00928929/step, 10.2866 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46013500 1927.5829 10524.6100 6895.5696 96.3864 -81249.7229 600.7349 0.0000 0.0000 24319.5243 -36885.3147 309.0557 -61204.8390 -36703.6012 311.3075 -21.0812 0.6570 351680.6195 -3.1129 -2.4872 LDB: ============= START OF LOAD BALANCING ============== 67951.6 LDB: ============== END OF LOAD BALANCING =============== 67951.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67951.6 LDB: ============= START OF LOAD BALANCING ============== 67952 LDB: Largest compute 3084 load 0.042608 is 13.0% of average load 0.328158 LDB: Average compute 0.011205 is 3.4% of average load 0.328158 LDB: TIME 67952 LOAD: AVG 0.328158 MAX 0.351159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67952 LOAD: AVG 0.328158 MAX 0.351159 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67952 LOAD: AVG 0.328158 MAX 0.345948 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67952 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67952 PRESSURE: 46014000 -242.858 74.8496 269.867 74.8496 -244.456 158.369 269.867 158.369 -283.371 GPRESSURE: 46014000 -247.087 109.895 41.6458 216.949 -101.224 64.1872 389.413 -37.2673 -372.99 PRESSAVG: 46014000 -26.265 12.0716 -41.9521 12.0716 -18.3699 75.2105 -41.9521 75.2105 10.726 GPRESSAVG: 46014000 -25.735 12.8854 -41.086 11.2997 -17.7643 75.9749 -41.1479 73.5792 9.94137 TIMING: 46014000 CPU: 67952, 0.00926592/step Wall: 67952, 0.00926592/step, 10.2594 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46014000 1947.9041 10420.4825 6868.4522 106.3487 -81291.5963 608.1846 0.0000 0.0000 24453.9245 -36886.2997 310.7637 -61340.2242 -36711.6126 310.8703 -256.8949 -240.4337 351050.8533 -11.3030 -11.1860 PRESSURE: 46014500 56.2961 -314.433 -13.0153 -314.433 210.894 -195.381 -13.0153 -195.381 424.089 GPRESSURE: 46014500 152.58 -244.141 133.676 -264.487 228.251 -299.976 -141.801 -147.222 272.765 PRESSAVG: 46014500 -19.1754 -10.8292 -24.1887 -10.8292 86.2812 26.4908 -24.1887 26.4908 -11.5366 GPRESSAVG: 46014500 -20.7707 -11.1415 -24.6374 -8.12498 87.2307 26.8492 -24.3296 29.428 -12.9153 TIMING: 46014500 CPU: 67956.6, 0.00925789/step Wall: 67956.6, 0.00925789/step, 10.2493 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46014500 1950.8584 10426.4080 6860.6766 94.4142 -81648.0807 762.5461 0.0000 0.0000 24655.6710 -36897.5064 313.3275 -61553.1774 -36722.7231 311.7536 230.4262 217.8653 350823.6627 18.5231 17.8482 WRITING COORDINATES TO DCD FILE AT STEP 46015000 WRITING COORDINATES TO RESTART FILE AT STEP 46015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46015000 260.649 -139.596 149.929 -139.596 475.342 -113.556 149.929 -113.556 136.631 GPRESSURE: 46015000 277.072 -148.074 31.5573 -94.176 367.125 -79.2981 196.65 -247.864 341.85 PRESSAVG: 46015000 32.6051 -22.7192 -33.9409 -22.7192 25.9996 -14.5931 -33.9409 -14.5931 -2.93849 GPRESSAVG: 46015000 32.2236 -19.6054 -34.5135 -23.6 23.3001 -12.8906 -34.2203 -15.2439 -3.70549 TIMING: 46015000 CPU: 67961.3, 0.00934671/step Wall: 67961.3, 0.00934671/step, 10.3463 hours remaining, 3920.324219 MB of memory 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 1916.2406 10324.2198 6872.2338 85.9798 -81761.8080 799.2198 0.0000 0.0000 24535.5712 -37228.3429 311.8012 -61763.9141 -37055.7325 310.7780 290.8744 328.6823 348257.5260 18.5554 17.2727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46015000 LDB: ============= START OF LOAD BALANCING ============== 67966.5 LDB: ============== END OF LOAD BALANCING =============== 67966.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67966.5 LDB: ============= START OF LOAD BALANCING ============== 67966.9 LDB: Largest compute 282 load 0.043896 is 13.3% of average load 0.329897 LDB: Average compute 0.011264 is 3.4% of average load 0.329897 LDB: TIME 67966.9 LOAD: AVG 0.329897 MAX 0.360761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67966.9 LOAD: AVG 0.329897 MAX 0.360761 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67966.9 LOAD: AVG 0.329897 MAX 0.347802 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67966.9 LDB: =============== DONE WITH MIGRATION ================ 67966.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46015500 398.833 38.9481 -227.394 38.9481 256.593 -98.2872 -227.394 -98.2872 -154.239 GPRESSURE: 46015500 330.435 30.2796 -186.684 -5.33146 330.267 18.6722 -265.271 -94.7403 -102.241 PRESSAVG: 46015500 -19.5539 -14.3054 -108.499 -14.3054 -50.513 -19.612 -108.499 -19.612 -10.7458 GPRESSAVG: 46015500 -18.9827 -13.201 -109.927 -14.0771 -48.8547 -19.4934 -110.411 -19.0261 -12.4806 TIMING: 46015500 CPU: 67965.9, 0.00930976/step Wall: 67965.9, 0.00930976/step, 10.3041 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46015500 1890.2114 10258.8445 6792.5807 89.7684 -81551.3805 689.0951 0.0000 0.0000 24619.0495 -37211.8309 312.8621 -61830.8804 -37034.5315 309.9943 167.0625 186.1537 349373.7870 -26.9376 -26.7726 PRESSURE: 46016000 40.4204 -200.872 234.887 -200.872 -225.178 -1.26963 234.887 -1.26963 -307.392 GPRESSURE: 46016000 -36.7064 -179.833 63.9481 -84.4607 -177.52 -20.5361 318.475 70.8124 -242.003 PRESSAVG: 46016000 5.98439 -6.03785 -51.9814 -6.03785 5.79443 4.08419 -51.9814 4.08419 20.0069 GPRESSAVG: 46016000 4.98626 -8.85147 -52.4769 -6.54287 5.688 1.51391 -50.523 1.37833 19.8789 TIMING: 46016000 CPU: 67970.5, 0.00924125/step Wall: 67970.5, 0.00924125/step, 10.227 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46016000 1901.7967 10500.4649 6862.1188 99.3762 -81362.6626 484.2999 0.0000 0.0000 24129.7279 -37384.8782 306.6437 -61514.6060 -37211.2121 308.5908 -164.0499 -152.0767 349366.4496 10.5952 10.1844 PRESSURE: 46016500 -376.344 -242.584 -156.388 -242.584 175.359 198.624 -156.388 198.624 -407.257 GPRESSURE: 46016500 -460.78 -238.893 -177.312 -151.58 286.285 258.57 -53.1809 195.847 -324.651 PRESSAVG: 46016500 45.8505 -2.78847 58.4452 -2.78847 -32.5008 5.30777 58.4452 5.30777 -3.56573 GPRESSAVG: 46016500 47.3019 -4.02565 57.7187 -2.23083 -33.2064 5.7087 55.9528 6.03827 -2.53716 TIMING: 46016500 CPU: 67975.1, 0.00921312/step Wall: 67975.1, 0.00921312/step, 10.1946 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46016500 1934.3254 10298.3567 6827.6256 87.7791 -81469.5613 674.5396 0.0000 0.0000 24247.2627 -37399.6721 308.1374 -61646.9348 -37222.3991 308.2868 -202.7475 -166.3820 349712.4820 3.2613 3.8528 LDB: ============= START OF LOAD BALANCING ============== 67981.3 LDB: ============== END OF LOAD BALANCING =============== 67981.3 LDB: =============== DONE WITH MIGRATION ================ 67981.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67981.6 LDB: Largest compute 3084 load 0.043411 is 13.2% of average load 0.328338 LDB: Average compute 0.011222 is 3.4% of average load 0.328338 LDB: TIME 67981.7 LOAD: AVG 0.328338 MAX 0.349302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67981.7 LOAD: AVG 0.328338 MAX 0.349302 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67981.7 LOAD: AVG 0.328338 MAX 0.346132 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67981.7 LDB: =============== DONE WITH MIGRATION ================ 67981.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46017000 -43.8707 347.959 342.637 347.959 -39.2282 192.567 342.637 192.567 -356.81 GPRESSURE: 46017000 -3.94546 353.405 414.041 290.621 -103.114 167.654 381.786 309.092 -229.162 PRESSAVG: 46017000 -21.0014 -0.304273 23.8042 -0.304273 33.9089 -10.4614 23.8042 -10.4614 -28.6079 GPRESSAVG: 46017000 -20.4758 -1.03773 23.2383 0.843417 35.0761 -9.00035 23.2289 -10.7249 -30.3344 TIMING: 46017000 CPU: 67979.8, 0.0092451/step Wall: 67979.8, 0.0092451/step, 10.2287 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46017000 1912.5604 10380.2808 6843.5980 105.9090 -81438.0652 562.7171 0.0000 0.0000 24283.7125 -37349.2874 308.6006 -61632.9999 -37173.6639 308.4325 -146.6363 -112.0735 349530.7852 -5.2334 -5.2447 PRESSURE: 46017500 204.474 44.355 -206.078 44.355 121.637 207.39 -206.078 207.39 285.947 GPRESSURE: 46017500 122.151 -89.2798 -133.896 72.185 205.261 133.665 -316.26 45.7143 328.292 PRESSAVG: 46017500 -21.6928 15.0062 -22.5279 15.0062 17.5969 16.9711 -22.5279 16.9711 7.50065 GPRESSAVG: 46017500 -22.7352 13.6469 -22.7025 14.3365 17.7261 15.8398 -23.1146 15.5589 10.1924 TIMING: 46017500 CPU: 67984.4, 0.00923172/step Wall: 67984.4, 0.00923172/step, 10.2126 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46017500 1945.8779 10454.1444 6863.6223 88.5042 -81624.3070 607.4345 0.0000 0.0000 24500.0714 -37164.6522 311.3501 -61664.7236 -36983.5179 309.5176 204.0192 218.5681 350490.6244 1.1349 1.7278 PRESSURE: 46018000 -466.846 -168.99 -272.017 -168.99 -479.466 4.49597 -272.017 4.49597 -93.8257 GPRESSURE: 46018000 -444.377 -178.401 -325.075 4.6103 -282.39 -24.2903 -172.324 16.5324 -187.375 PRESSAVG: 46018000 -31.7135 10.2378 32.2803 10.2378 39.8046 19.8454 32.2803 19.8454 12.1162 GPRESSAVG: 46018000 -32.3504 12.9174 31.4415 10.7885 39.7474 19.2674 31.9794 18.0405 9.46806 TIMING: 46018000 CPU: 67989, 0.00922251/step Wall: 67989, 0.00922251/step, 10.2011 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46018000 1887.4200 10513.1225 6829.9940 86.1518 -81709.5098 763.1343 0.0000 0.0000 24442.0068 -37187.6805 310.6122 -61629.6873 -37011.7852 309.5275 -346.7127 -304.7140 352105.2348 6.7358 5.6217 PRESSURE: 46018500 -1.93232 88.6462 -58.7241 88.6462 126.688 -480.542 -58.7241 -480.542 -607.588 GPRESSURE: 46018500 -105.89 0.788254 -93.7202 -15.9259 293.482 -376.927 -21.9845 -301.115 -601.966 PRESSAVG: 46018500 -53.8732 51.2039 25.9355 51.2039 66.8503 38.7743 25.9355 38.7743 -14.479 GPRESSAVG: 46018500 -55.798 50.5441 24.9618 48.8783 64.4502 38.5547 28.0871 38.8524 -13.3693 TIMING: 46018500 CPU: 67993.6, 0.00925588/step Wall: 67993.6, 0.00925588/step, 10.2367 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46018500 1876.5265 10319.5215 6825.8892 89.8121 -81396.8879 680.6798 0.0000 0.0000 24470.6837 -37133.7751 310.9766 -61604.4588 -36960.3170 310.0531 -160.9441 -138.1245 351794.7516 -0.5006 -1.5724 LDB: ============= START OF LOAD BALANCING ============== 67996.1 LDB: ============== END OF LOAD BALANCING =============== 67996.1 LDB: =============== DONE WITH MIGRATION ================ 67996.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67996.5 LDB: Largest compute 282 load 0.045432 is 13.8% of average load 0.329972 LDB: Average compute 0.011216 is 3.4% of average load 0.329972 LDB: TIME 67996.5 LOAD: AVG 0.329972 MAX 0.35295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 67996.5 LOAD: AVG 0.329972 MAX 0.35295 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 67996.5 LOAD: AVG 0.329972 MAX 0.347591 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 67996.5 LDB: =============== DONE WITH MIGRATION ================ 67996.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46019000 -318.819 46.0902 -100.532 46.0902 -164.377 -194.064 -100.532 -194.064 -28.5885 GPRESSURE: 46019000 -224.017 10.8524 -102.804 194.745 -166.277 -195.728 -27.5311 -27.0128 -7.01177 PRESSAVG: 46019000 4.10751 26.486 22.9936 26.486 18.9324 -16.3592 22.9936 -16.3592 -14.1922 GPRESSAVG: 46019000 3.87589 27.1023 23.5679 26.2608 17.7224 -16.0909 21.702 -14.4138 -14.7211 TIMING: 46019000 CPU: 67998.2, 0.00926984/step Wall: 67998.2, 0.00926984/step, 10.2509 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46019000 1893.5861 10417.1334 6876.4078 84.6966 -81511.6902 601.3939 0.0000 0.0000 24339.1292 -37299.3431 309.3048 -61638.4723 -37122.5143 310.4756 -170.5947 -132.4352 351366.6769 2.9492 2.2924 PRESSURE: 46019500 -246.386 5.34115 146.486 5.34115 -325.056 112.08 146.486 112.08 323.244 GPRESSURE: 46019500 -369.863 65.9282 184.843 -0.801352 -151.425 261.485 189.857 -15.8001 371.671 PRESSAVG: 46019500 -126.297 62.2254 -65.0293 62.2254 76.832 -19.9753 -65.0293 -19.9753 -20.5457 GPRESSAVG: 46019500 -128.41 62.344 -64.3605 63.7391 77.6041 -17.8201 -64.5711 -20.037 -21.5272 TIMING: 46019500 CPU: 68002.9, 0.00926265/step Wall: 68002.9, 0.00926265/step, 10.2417 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46019500 1919.9914 10396.4831 6857.7477 83.1527 -81500.1958 652.3405 0.0000 0.0000 24233.7715 -37356.7089 307.9659 -61590.4804 -37184.8265 308.4096 -82.7327 -49.8724 350059.1302 -23.3367 -24.1109 PRESSURE: 46020000 216.796 -46.2628 -18.332 -46.2628 -37.0548 -46.9881 -18.332 -46.9881 -458.249 GPRESSURE: 46020000 286.587 -80.2775 -82.668 -84.0527 -43.6356 16.1142 -85.1665 56.3721 -474.259 PRESSAVG: 46020000 28.2478 13.7866 2.21782 13.7866 33.3017 -42.9713 2.21782 -42.9713 9.68671 GPRESSAVG: 46020000 28.9158 12.6699 1.01904 12.287 31.9334 -44.1188 4.8053 -40.6633 9.58417 TIMING: 46020000 CPU: 68007.5, 0.00927479/step Wall: 68007.5, 0.00927478/step, 10.2538 hours remaining, 3920.324219 MB of memory 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 1901.6702 10425.1085 6894.0288 90.0591 -81593.7173 694.7489 0.0000 0.0000 24534.8740 -37053.2278 311.7924 -61588.1018 -36875.7501 310.1250 -92.8356 -77.1025 349559.6578 23.7454 23.4778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46020000 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 LDB: ============= START OF LOAD BALANCING ============== 68010.9 LDB: ============== END OF LOAD BALANCING =============== 68010.9 LDB: =============== DONE WITH MIGRATION ================ 68010.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68011.3 LDB: Largest compute 3083 load 0.045103 is 13.7% of average load 0.328501 LDB: Average compute 0.011224 is 3.4% of average load 0.328501 LDB: TIME 68011.3 LOAD: AVG 0.328501 MAX 0.353294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 68011.3 LOAD: AVG 0.328501 MAX 0.353294 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 68011.3 LOAD: AVG 0.328501 MAX 0.346051 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 68011.3 LDB: =============== DONE WITH MIGRATION ================ 68011.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46020500 70.3544 278.462 -199.328 278.462 -594.274 -223.508 -199.328 -223.508 -324.512 GPRESSURE: 46020500 -65.0789 167.954 -188.575 278.326 -539.95 -276.895 -261.409 -76.6 -260.222 PRESSAVG: 46020500 27.2512 50.4383 -29.4131 50.4383 -19.2646 -62.0311 -29.4131 -62.0311 16.1502 GPRESSAVG: 46020500 25.671 49.9609 -30.7262 51.1331 -21.259 -63.5649 -29.0016 -62.2419 16.1083 TIMING: 46020500 CPU: 68012.2, 0.00930214/step Wall: 68012.2, 0.00930214/step, 10.2827 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46020500 1912.3194 10513.7542 6870.1797 90.6161 -81219.2150 503.8649 0.0000 0.0000 24335.0114 -36993.4693 309.2525 -61328.4807 -36810.1426 310.3114 -282.8104 -288.4170 352069.3155 8.0456 6.8401 PRESSURE: 46021000 244.971 -197.03 55.8638 -197.03 495.969 -246.541 55.8638 -246.541 250.967 GPRESSURE: 46021000 428.961 -33.8147 205.5 -238.637 395.646 -215.511 14.185 -206.385 228.662 PRESSAVG: 46021000 -6.46218 65.2581 -4.81064 65.2581 -23.6414 23.315 -4.81064 23.315 23.6672 GPRESSAVG: 46021000 -6.41283 65.6264 -5.07629 62.8609 -23.5068 24.9035 -4.15387 23.1052 23.0333 TIMING: 46021000 CPU: 68016.8, 0.00921046/step Wall: 68016.8, 0.00921046/step, 10.1801 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46021000 1928.6213 10474.2224 6910.5469 94.0844 -81456.7686 619.7054 0.0000 0.0000 24421.9756 -37007.6126 310.3576 -61429.5882 -36822.1184 310.7768 330.6356 351.0894 349784.0176 -2.1455 -2.2955 PRESSURE: 46021500 323.997 -291.055 -153.526 -291.055 145.52 221.716 -153.526 221.716 204.026 GPRESSURE: 46021500 364.753 -234.791 -11.0587 -241.603 269.594 158.62 -52.7592 151.173 151.593 PRESSAVG: 46021500 -23.0851 48.0763 -6.46117 48.0763 -5.79521 15.5758 -6.46117 15.5758 -7.24297 GPRESSAVG: 46021500 -23.9746 48.2822 -7.00484 51.6296 -5.42948 14.2474 -5.08326 16.0697 -6.33759 TIMING: 46021500 CPU: 68021.4, 0.00921779/step Wall: 68021.4, 0.00921779/step, 10.1869 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46021500 1909.0533 10443.4154 6943.2192 93.4536 -81487.9017 749.8366 0.0000 0.0000 24326.4344 -37022.4893 309.1435 -61348.9237 -36844.3057 311.1724 224.5141 261.9799 348816.6120 -12.0411 -11.9139 LDB: ============= START OF LOAD BALANCING ============== 68025.7 LDB: ============== END OF LOAD BALANCING =============== 68025.7 LDB: =============== DONE WITH MIGRATION ================ 68025.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68026.1 LDB: Largest compute 3083 load 0.045387 is 13.8% of average load 0.329520 LDB: Average compute 0.011292 is 3.4% of average load 0.329520 LDB: TIME 68026.1 LOAD: AVG 0.32952 MAX 0.365154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 68026.1 LOAD: AVG 0.32952 MAX 0.365154 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 68026.1 LOAD: AVG 0.32952 MAX 0.347374 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 68026.1 LDB: =============== DONE WITH MIGRATION ================ 68026.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46022000 -115.775 -391.401 -219.473 -391.401 5.19275 83.472 -219.473 83.472 59.9474 GPRESSURE: 46022000 -106.895 -275.253 -160.725 -451.688 64.8498 15.416 -209.222 191.081 38.5943 PRESSAVG: 46022000 -56.1139 45.3675 -37.0776 45.3675 57.7337 -25.2927 -37.0776 -25.2927 19.3647 GPRESSAVG: 46022000 -56.4173 45.938 -35.7696 44.5541 59.0915 -24.8113 -39.1426 -24.6512 19.1293 TIMING: 46022000 CPU: 68026, 0.00931403/step Wall: 68026, 0.00931403/step, 10.292 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46022000 1943.5998 10316.2929 6846.5310 81.9845 -81115.1210 409.6279 0.0000 0.0000 24658.6028 -36858.4822 313.3647 -61517.0850 -36669.8207 310.6775 -16.8782 -1.1502 349201.7385 6.9948 7.2679 PRESSURE: 46022500 -50.4388 -205.228 160.839 -205.228 329.215 -101.454 160.839 -101.454 -248.691 GPRESSURE: 46022500 22.3989 -103.688 269.225 -112.282 242.093 101.626 130.149 -153.121 -182.972 PRESSAVG: 46022500 -25.8223 25.4182 23.6549 25.4182 26.6964 -16.1264 23.6549 -16.1264 -3.33024 GPRESSAVG: 46022500 -25.6852 26.2883 22.9925 25.1764 25.8554 -17.8982 21.2881 -16.4027 -2.37659 TIMING: 46022500 CPU: 68030.7, 0.00925914/step Wall: 68030.7, 0.00925914/step, 10.2301 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46022500 1889.3763 10386.7873 6871.3806 95.4624 -81260.4189 456.1607 0.0000 0.0000 24353.1961 -37208.0555 309.4836 -61561.2516 -37024.8893 310.7632 10.0285 27.1733 351149.8983 -0.8187 -0.7354 PRESSURE: 46023000 -209.332 170.317 -212.084 170.317 578.212 138.006 -212.084 138.006 142.756 GPRESSURE: 46023000 -52.5131 192.311 -145.933 360.866 602.989 183.91 -104.461 160.224 66.0453 PRESSAVG: 46023000 34.0199 21.6584 -42.5163 21.6584 5.27923 -5.5281 -42.5163 -5.5281 -3.6442 GPRESSAVG: 46023000 33.8825 21.7381 -44.0983 23.4045 4.7901 -4.31578 -41.2247 -4.5932 -2.87556 TIMING: 46023000 CPU: 68035.3, 0.00925549/step Wall: 68035.3, 0.00925549/step, 10.2247 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46023000 1906.0370 10338.4680 6894.9683 84.6469 -81110.2449 563.7835 0.0000 0.0000 24124.4232 -37197.9180 306.5763 -61322.3412 -37023.0573 308.9298 170.5455 205.5069 351655.0147 11.8850 11.9324 LDB: ============= START OF LOAD BALANCING ============== 68040.5 LDB: ============== END OF LOAD BALANCING =============== 68040.5 LDB: =============== DONE WITH MIGRATION ================ 68040.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68040.9 LDB: Largest compute 3083 load 0.042743 is 13.0% of average load 0.328862 LDB: Average compute 0.011225 is 3.4% of average load 0.328862 LDB: TIME 68040.9 LOAD: AVG 0.328862 MAX 0.354836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 68040.9 LOAD: AVG 0.328862 MAX 0.354836 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 68040.9 LOAD: AVG 0.328862 MAX 0.346124 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 68040.9 LDB: =============== DONE WITH MIGRATION ================ 68040.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46023500 206.16 -133.072 -129.454 -133.072 -171.209 318.641 -129.454 318.641 -13.3374 GPRESSURE: 46023500 263.129 21.8691 -294.595 -68.8307 -128.659 386.111 -123.871 160.339 -32.6007 PRESSAVG: 46023500 -25.1055 -19.2757 -0.198139 -19.2757 13.2176 26.7213 -0.198139 26.7213 -12.2929 GPRESSAVG: 46023500 -24.8853 -19.694 -0.617794 -18.5827 11.1494 26.9265 -2.66494 28.799 -12.3102 TIMING: 46023500 CPU: 68039.9, 0.00927089/step Wall: 68039.9, 0.00927089/step, 10.2405 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46023500 1906.4260 10348.7103 6882.6299 101.0533 -81125.9445 459.0491 0.0000 0.0000 24269.9869 -37158.0889 308.4262 -61428.0758 -36977.7929 309.8806 7.2046 33.9566 352029.2955 -8.0603 -8.6820 PRESSURE: 46024000 -73.8668 83.94 55.0047 83.94 -413.834 -183.074 55.0047 -183.074 -343.683 GPRESSURE: 46024000 -51.0051 173.711 141.661 -5.37475 -463.607 -117.854 236.893 -212.216 -224.213 PRESSAVG: 46024000 15.0514 44.8724 -18.3655 44.8724 4.56274 -39.443 -18.3655 -39.443 -0.868208 GPRESSAVG: 46024000 15.3821 43.392 -18.2501 42.5703 7.09769 -39.962 -18.343 -39.4883 -1.20559 TIMING: 46024000 CPU: 68044.5, 0.0091932/step Wall: 68044.5, 0.0091932/step, 10.1534 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46024000 1906.8418 10609.0761 6909.2242 99.5107 -81110.2251 431.0415 0.0000 0.0000 24447.2503 -36707.2804 310.6788 -61154.5308 -36532.5715 310.4705 -277.1278 -246.2751 349622.7039 6.2487 7.0914 PRESSURE: 46024500 -55.1254 -188.628 -13.4039 -188.628 10.0979 -151.389 -13.4039 -151.389 632.12 GPRESSURE: 46024500 24.9121 87.4546 7.89237 -202.35 38.5345 -68.5407 -285.01 -157.83 644.927 PRESSAVG: 46024500 36.8446 4.84422 -53.2789 4.84422 -36.304 -15.558 -53.2789 -15.558 -17.4547 GPRESSAVG: 46024500 36.9851 3.8982 -53.9072 5.20077 -36.3898 -15.1325 -54.3645 -16.4385 -17.6754 TIMING: 46024500 CPU: 68049.2, 0.0092464/step Wall: 68049.2, 0.0092464/step, 10.2109 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46024500 1895.3466 10474.8477 6886.0146 80.0135 -81231.5792 429.0371 0.0000 0.0000 24489.5895 -36976.7302 311.2169 -61466.3197 -36799.8067 310.9397 195.6975 236.1247 349656.8746 -5.6381 -5.6934 LDB: ============= START OF LOAD BALANCING ============== 68055.3 LDB: ============== END OF LOAD BALANCING =============== 68055.3 LDB: =============== DONE WITH MIGRATION ================ 68055.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68055.7 LDB: Largest compute 3084 load 0.047714 is 14.5% of average load 0.329389 LDB: Average compute 0.011253 is 3.4% of average load 0.329389 LDB: TIME 68055.7 LOAD: AVG 0.329389 MAX 0.357972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 68055.7 LOAD: AVG 0.329389 MAX 0.357972 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 68055.7 LOAD: AVG 0.329389 MAX 0.34689 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 68055.7 LDB: =============== DONE WITH MIGRATION ================ 68055.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46025000 WRITING COORDINATES TO RESTART FILE AT STEP 46025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46025000 15.4751 -20.4102 283.608 -20.4102 327.245 38.801 283.608 38.801 520.512 GPRESSURE: 46025000 172.097 15.1162 348.647 185.835 226.9 63.6098 201.152 24.3462 510.711 PRESSAVG: 46025000 -14.9257 70.5276 -7.78392 70.5276 55.0392 44.7734 -7.78392 44.7734 21.772 GPRESSAVG: 46025000 -17.0157 70.649 -7.66523 70.7998 56.1734 44.2694 -7.69334 42.1118 21.6545 TIMING: 46025000 CPU: 68053.8, 0.00935208/step Wall: 68053.8, 0.00935208/step, 10.3263 hours remaining, 3920.324219 MB of memory 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 1919.2251 10433.9675 6875.7849 111.8320 -81416.8423 569.7520 0.0000 0.0000 24387.5876 -37118.6933 309.9206 -61506.2809 -36948.9993 310.4292 287.7439 303.2359 349062.6032 20.6285 20.2707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46025000 PRESSURE: 46025500 121.484 315.212 -215.369 315.212 148.685 -25.8357 -215.369 -25.8357 -305.581 GPRESSURE: 46025500 304.969 287.94 -269.239 308.021 64.0297 80.365 -245.317 132.092 -331.101 PRESSAVG: 46025500 -26.3181 59.5709 7.38465 59.5709 6.04928 -1.37002 7.38465 -1.37002 -9.92425 GPRESSAVG: 46025500 -28.2444 59.7484 6.90401 57.7697 6.94633 -2.11636 6.52905 -0.571157 -9.24709 TIMING: 46025500 CPU: 68058.5, 0.00926091/step Wall: 68058.5, 0.00926091/step, 10.2243 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46025500 1931.3018 10459.4216 6847.5945 93.3806 -81671.0807 732.6806 0.0000 0.0000 24399.8514 -37206.8501 310.0765 -61606.7016 -37024.9810 310.2793 -11.8041 12.6327 350576.8213 -10.0644 -10.1817 PRESSURE: 46026000 316.456 124.549 28.4827 124.549 195.845 -293.13 28.4828 -293.13 -283.418 GPRESSURE: 46026000 389.349 8.15462 -85.7657 236.34 240.399 -324.332 -0.884345 -166.27 -344.321 PRESSAVG: 46026000 -53.7484 111.689 29.843 111.689 82.0564 4.58397 29.843 4.58397 -0.272396 GPRESSAVG: 46026000 -52.6464 110.611 29.7481 112.327 81.4889 5.8372 30.8484 6.82552 -1.02136 TIMING: 46026000 CPU: 68063.1, 0.00924662/step Wall: 68063.1, 0.00924662/step, 10.2072 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46026000 1962.0839 10530.3215 6844.3878 90.7296 -81241.3067 457.2551 0.0000 0.0000 24546.4180 -36810.1108 311.9391 -61356.5288 -36627.4160 311.4635 76.2942 95.1424 350053.8139 9.3452 9.2737 PRESSURE: 46026500 156.005 -27.6532 146.415 -27.6532 -420.58 393.432 146.415 393.432 538.212 GPRESSURE: 46026500 190.107 -67.2059 303.326 38.2409 -332.516 370.29 74.7655 307.945 510.275 PRESSAVG: 46026500 -23.7602 40.5973 34.8596 40.5973 7.00651 -41.9531 34.8596 -41.9531 7.71624 GPRESSAVG: 46026500 -23.9706 40.4602 35.1491 37.9905 6.10499 -42.3828 37.1983 -43.057 7.3745 TIMING: 46026500 CPU: 68067.7, 0.00920993/step Wall: 68067.7, 0.00920993/step, 10.1655 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46026500 1933.9191 10451.3437 6907.2178 92.6029 -81209.3014 563.1609 0.0000 0.0000 24636.4827 -36624.5743 313.0836 -61261.0570 -36443.8051 312.8507 91.2125 122.6220 348869.9567 -3.0125 -3.4970 LDB: ============= START OF LOAD BALANCING ============== 68070.1 LDB: ============== END OF LOAD BALANCING =============== 68070.1 LDB: =============== DONE WITH MIGRATION ================ 68070.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68070.5 LDB: Largest compute 3084 load 0.045330 is 13.8% of average load 0.328101 LDB: Average compute 0.011252 is 3.4% of average load 0.328101 LDB: TIME 68070.5 LOAD: AVG 0.328101 MAX 0.356745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 68070.5 LOAD: AVG 0.328101 MAX 0.356745 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 68070.5 LOAD: AVG 0.328101 MAX 0.345883 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 68070.5 LDB: =============== DONE WITH MIGRATION ================ 68070.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46027000 -75.7557 -189.308 -65.2236 -189.308 -452.285 -113.817 -65.2236 -113.817 -437.421 GPRESSURE: 46027000 -16.3755 -93.773 -92.9549 -222.185 -439.205 -16.841 -129.013 -156.787 -440.018 PRESSAVG: 46027000 -29.3642 61.8581 34.0601 61.8581 53.4525 -38.8576 34.0601 -38.8576 -13.829 GPRESSAVG: 46027000 -27.1463 61.6721 33.4967 62.6678 51.7326 -38.463 35.5196 -38.7125 -14.0184 TIMING: 46027000 CPU: 68072.3, 0.00928112/step Wall: 68072.3, 0.00928112/step, 10.2428 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46027000 1984.1660 10534.0759 6859.2995 90.8236 -81249.5072 402.2401 0.0000 0.0000 24508.2993 -36870.6027 311.4547 -61378.9020 -36683.4489 311.5696 -321.8204 -298.5326 350314.0192 3.4198 3.5226 PRESSURE: 46027500 607.021 -106.005 -123.358 -106.005 -88.2357 95.5134 -123.358 95.5134 216.85 GPRESSURE: 46027500 465.304 -81.8314 -53.2957 -226.607 -83.5855 128.897 18.9709 -75.365 395.793 PRESSAVG: 46027500 -21.4922 11.714 2.42041 11.714 49.3234 -3.4982 2.42041 -3.4982 -14.6217 GPRESSAVG: 46027500 -22.7617 14.1389 1.23741 10.9486 49.6469 -2.61127 2.37507 -3.80425 -14.8995 TIMING: 46027500 CPU: 68077, 0.00926742/step Wall: 68077, 0.00926741/step, 10.2263 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46027500 1946.5187 10574.2651 6887.4788 88.1411 -81531.3857 538.7028 0.0000 0.0000 24516.1313 -36980.1480 311.5542 -61496.2793 -36800.2218 311.9173 245.2118 259.1705 347153.8209 4.4031 3.9952 PRESSURE: 46028000 88.0014 -305.662 -127.199 -305.662 405.479 -124.036 -127.199 -124.036 144.806 GPRESSURE: 46028000 74.5901 -145.867 -75.4363 -231.908 384.127 -219.507 -112.566 -321.872 170.77 PRESSAVG: 46028000 -40.4125 -12.612 -26.74 -12.612 43.3709 -39.2801 -26.74 -39.2801 1.61784 GPRESSAVG: 46028000 -41.027 -11.7456 -27.7696 -12.5893 45.1819 -40.497 -26.6249 -39.7894 -0.423025 TIMING: 46028000 CPU: 68081.6, 0.00922724/step Wall: 68081.6, 0.00922724/step, 10.1807 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46028000 1875.4493 10404.8416 6861.8996 84.9320 -81264.7638 655.1869 0.0000 0.0000 24501.8848 -36880.5697 311.3731 -61382.4545 -36708.3785 310.9558 212.7622 209.8293 349147.1595 1.5254 1.2440 LDB: ============= START OF LOAD BALANCING ============== 68085 LDB: ============== END OF LOAD BALANCING =============== 68085 LDB: =============== DONE WITH MIGRATION ================ 68085 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68085.3 LDB: Largest compute 3083 load 0.050211 is 15.3% of average load 0.328620 LDB: Average compute 0.011256 is 3.4% of average load 0.328620 LDB: TIME 68085.3 LOAD: AVG 0.32862 MAX 0.354351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 68085.3 LOAD: AVG 0.32862 MAX 0.354351 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 68085.3 LOAD: AVG 0.32862 MAX 0.34613 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 68085.3 LDB: =============== DONE WITH MIGRATION ================ 68085.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46028500 -91.5157 76.3657 193.818 76.3657 249.291 142.497 193.818 142.497 344.69 GPRESSURE: 46028500 -210.616 115.864 5.55425 43.209 305.087 201.516 162.761 197.995 437.527 PRESSAVG: 46028500 -54.9535 33.5214 -1.47278 33.5214 36.4554 -35.6446 -1.47278 -35.6446 5.46922 GPRESSAVG: 46028500 -53.5804 34.9773 -1.53367 34.0024 36.5991 -36.403 -2.97818 -34.7682 3.8882 TIMING: 46028500 CPU: 68086.2, 0.009273/step Wall: 68086.2, 0.009273/step, 10.2299 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46028500 1888.1897 10428.0964 6847.1367 93.2114 -81233.2191 479.8687 0.0000 0.0000 24406.1951 -37090.5212 310.1571 -61496.7163 -36914.4405 310.6785 167.4886 177.3329 349405.5297 -4.3430 -4.3644 PRESSURE: 46029000 -431.604 -96.5339 -35.4999 -96.5339 -129.488 189.532 -35.4999 189.532 -284.104 GPRESSURE: 46029000 -470.07 82.9099 -0.474155 -138.341 -61.5608 -3.6435 66.5476 181.949 -297.792 PRESSAVG: 46029000 -89.5547 -41.9982 54.8442 -41.9982 84.2849 -20.4876 54.8442 -20.4876 10.7589 GPRESSAVG: 46029000 -87.9868 -43.0188 55.1134 -43.4992 84.1651 -19.661 54.2775 -20.4889 11.9028 TIMING: 46029000 CPU: 68090.8, 0.00927647/step Wall: 68090.8, 0.00927647/step, 10.2325 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46029000 1968.6263 10356.7946 6854.6405 91.9926 -81200.0153 488.5950 0.0000 0.0000 24474.6373 -36964.7289 311.0269 -61439.3662 -36777.8783 309.9692 -281.7320 -276.4745 349453.9740 1.8297 2.6937 PRESSURE: 46029500 192.182 47.722 195.727 47.722 279.829 -325.1 195.727 -325.1 -154.082 GPRESSURE: 46029500 192.571 168.982 240.754 114.977 335.084 -239.198 231.455 -479.643 -113.897 PRESSAVG: 46029500 -71.8085 -71.0727 17.0808 -71.0727 116.802 8.25225 17.0808 8.25225 5.4924 GPRESSAVG: 46029500 -72.5565 -69.0183 17.3157 -70.556 117.89 8.77122 17.7762 6.94395 4.59208 TIMING: 46029500 CPU: 68095.5, 0.00932475/step Wall: 68095.5, 0.00932476/step, 10.2844 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46029500 1929.7305 10428.0534 6891.8635 89.2146 -81456.4862 603.0475 0.0000 0.0000 24353.4463 -37161.1303 309.4868 -61514.5766 -36983.1658 310.3615 105.9765 137.9193 349739.5303 16.8288 16.6417 LDB: ============= START OF LOAD BALANCING ============== 68099.8 LDB: ============== END OF LOAD BALANCING =============== 68099.8 LDB: =============== DONE WITH MIGRATION ================ 68099.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68100.2 LDB: Largest compute 590 load 0.043574 is 13.2% of average load 0.329463 LDB: Average compute 0.011302 is 3.4% of average load 0.329463 LDB: TIME 68100.2 LOAD: AVG 0.329463 MAX 0.360623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 68100.2 LOAD: AVG 0.329463 MAX 0.360623 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 68100.2 LOAD: AVG 0.329463 MAX 0.347299 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 68100.2 LDB: =============== DONE WITH MIGRATION ================ 68100.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46030000 41.0621 396.484 65.5158 396.484 344.494 18.9621 65.5158 18.9621 -29.9712 GPRESSURE: 46030000 106.017 417.43 59.6779 298.044 318.963 -71.4205 167.309 -87.6667 -70.0887 PRESSAVG: 46030000 -35.2474 -20.6363 -6.41953 -20.6363 20.0223 -39.935 -6.41953 -39.935 -5.44437 GPRESSAVG: 46030000 -38.1586 -21.0957 -6.02954 -21.1036 21.1154 -39.0359 -4.98946 -40.6105 -6.16114 TIMING: 46030000 CPU: 68100.2, 0.00927957/step Wall: 68100.2, 0.00927957/step, 10.2333 hours remaining, 3920.324219 MB of memory 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 1906.0663 10473.0388 6863.5441 85.4209 -81707.6853 616.4319 0.0000 0.0000 24266.5558 -37496.6276 308.3825 -61763.1833 -37317.9182 308.8546 118.5282 118.2974 348747.6748 -6.8898 -7.7348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46030000 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: 46030500 -200.35 98.9963 59.3849 98.9963 209.231 222.077 59.3849 222.077 539.155 GPRESSURE: 46030500 -171.972 -89.4339 -19.4779 127.688 324.883 343.033 159.584 121.655 418.256 PRESSAVG: 46030500 1.48423 -12.5283 -23.8777 -12.5283 34.8835 13.0593 -23.8777 13.0593 27.2981 GPRESSAVG: 46030500 2.65335 -12.3923 -22.6571 -11.7544 34.4273 11.8533 -24.3462 14.2941 28.7454 TIMING: 46030500 CPU: 68104.8, 0.00931242/step Wall: 68104.8, 0.00931242/step, 10.2682 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46030500 1833.7110 10456.6303 6921.2483 88.1812 -81582.8697 562.3405 0.0000 0.0000 24359.1769 -37361.5815 309.5596 -61720.7584 -37184.7458 309.6289 182.6784 190.3892 350859.2994 21.2219 21.9420 PRESSURE: 46031000 297.2 -333.183 -230.461 -333.183 93.5466 -48.8405 -230.461 -48.8405 347.005 GPRESSURE: 46031000 335.007 -310.761 -210.812 -439.586 138.088 -117.33 42.4231 121.213 329.381 PRESSAVG: 46031000 45.15 -27.1563 -42.2024 -27.1563 6.2727 -18.9644 -42.2024 -18.9644 19.5377 GPRESSAVG: 46031000 43.0566 -27.5694 -42.3519 -26.9542 6.24886 -17.1947 -44.5138 -18.0295 18.3143 TIMING: 46031000 CPU: 68109.4, 0.00928667/step Wall: 68109.4, 0.00928667/step, 10.2385 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46031000 1913.7076 10564.7956 6865.3445 90.3226 -81687.4272 697.4597 0.0000 0.0000 24266.9898 -37288.8073 308.3881 -61555.7971 -37118.7860 309.5925 245.9171 267.4922 349325.4898 23.6535 22.5399 LDB: ============= START OF LOAD BALANCING ============== 68114.7 LDB: ============== END OF LOAD BALANCING =============== 68114.7 LDB: =============== DONE WITH MIGRATION ================ 68114.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68115.1 LDB: Largest compute 3083 load 0.048259 is 14.7% of average load 0.328837 LDB: Average compute 0.011234 is 3.4% of average load 0.328837 LDB: TIME 68115.1 LOAD: AVG 0.328837 MAX 0.363217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 68115.1 LOAD: AVG 0.328837 MAX 0.363217 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 68115.1 LOAD: AVG 0.328837 MAX 0.346411 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 68115.1 LDB: =============== DONE WITH MIGRATION ================ 68115.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46031500 -652.637 269.502 241.325 269.502 -520.689 -200.472 241.325 -200.472 -455.202 GPRESSURE: 46031500 -664.311 275.496 212.127 154.514 -459.064 -145.482 190.212 27.5224 -532.283 PRESSAVG: 46031500 -25.7793 10.803 9.31832 10.803 -26.6379 10.1486 9.31832 10.1486 -2.42506 GPRESSAVG: 46031500 -24.5804 10.0049 7.82819 10.8096 -28.0753 9.56035 11.8487 8.91093 -1.32776 TIMING: 46031500 CPU: 68114.1, 0.00931681/step Wall: 68114.1, 0.00931681/step, 10.2705 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46031500 1921.0273 10421.1964 6907.3114 92.6141 -81470.2381 619.5246 0.0000 0.0000 24441.2495 -37067.3149 310.6026 -61508.5644 -36896.3795 309.3314 -542.8427 -551.8861 351147.9510 -18.2808 -17.9945 PRESSURE: 46032000 40.3904 -3.45173 214.41 -3.45173 -213.682 -67.2844 214.41 -67.2844 588.861 GPRESSURE: 46032000 6.84955 73.423 156.798 -53.3356 10.3054 -194.149 216.94 87.7097 475.238 PRESSAVG: 46032000 -20.2716 23.6509 -40.5507 23.6509 21.6111 -9.47978 -40.5507 -9.47978 -9.72921 GPRESSAVG: 46032000 -19.2015 24.014 -39.7883 22.1846 21.3621 -7.77786 -42.6299 -9.78587 -9.47619 TIMING: 46032000 CPU: 68118.7, 0.00919505/step Wall: 68118.7, 0.00919505/step, 10.135 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46032000 1894.5187 10355.9425 6870.0701 95.6659 -81572.7538 702.0019 0.0000 0.0000 24229.3069 -37425.2477 307.9092 -61654.5547 -37250.1104 309.4807 138.5231 164.1309 349609.8634 -2.7966 -2.4385 PRESSURE: 46032500 134.234 90.273 -132.557 90.273 -348.043 72.4112 -132.557 72.4112 485.359 GPRESSURE: 46032500 44.3775 19.7239 -64.3507 28.6189 -256.025 -46.6124 40.5185 25.5208 482.442 PRESSAVG: 46032500 41.6904 -37.7602 25.8489 -37.7602 -9.44255 26.4811 25.8489 26.4811 29.24 GPRESSAVG: 46032500 39.987 -36.5338 28.1908 -37.8041 -8.8221 26.5823 25.898 27.1158 29.7546 TIMING: 46032500 CPU: 68123.3, 0.00924572/step Wall: 68123.3, 0.00924572/step, 10.1896 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46032500 1871.8641 10376.5005 6972.2514 85.0283 -81423.8279 691.6919 0.0000 0.0000 24147.4310 -37279.0608 306.8687 -61426.4918 -37110.8552 308.3799 90.5165 90.2647 350314.3314 20.4960 20.3065 LDB: ============= START OF LOAD BALANCING ============== 68129.5 LDB: ============== END OF LOAD BALANCING =============== 68129.5 LDB: =============== DONE WITH MIGRATION ================ 68129.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68129.9 LDB: Largest compute 3083 load 0.045998 is 14.0% of average load 0.328596 LDB: Average compute 0.011246 is 3.4% of average load 0.328596 LDB: TIME 68129.9 LOAD: AVG 0.328596 MAX 0.353189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 68129.9 LOAD: AVG 0.328596 MAX 0.353189 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 68129.9 LOAD: AVG 0.328596 MAX 0.345657 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 68129.9 LDB: =============== DONE WITH MIGRATION ================ 68129.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46033000 290.899 316.137 -518.475 316.137 -76.1457 151.385 -518.475 151.385 2.78148 GPRESSURE: 46033000 410.454 290.022 -414.864 265.072 -84.943 83.8277 -356.067 244.566 -106.545 PRESSAVG: 46033000 6.26593 -1.86431 -19.9976 -1.86431 19.023 66.2453 -19.9976 66.2453 -33.875 GPRESSAVG: 46033000 6.92293 -3.81172 -20.8676 -0.131617 20.1415 64.6107 -20.1485 65.2345 -34.4988 TIMING: 46033000 CPU: 68128, 0.00932429/step Wall: 68128, 0.00932429/step, 10.2749 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46033000 1953.2681 10431.4282 6901.3279 92.3832 -81365.2525 558.6403 0.0000 0.0000 24314.1217 -37114.0832 308.9870 -61428.2049 -36947.8872 308.9001 72.5115 72.9884 350819.2698 -2.8620 -2.4781 PRESSURE: 46033500 -236.95 -55.3982 -172.374 -55.3982 -35.2631 193.096 -172.374 193.096 37.0032 GPRESSURE: 46033500 -101.994 -151.726 -268.317 111.46 50.1243 263.2 -60.4833 -58.1791 -108.445 PRESSAVG: 46033500 46.8586 -27.2726 -86.8744 -27.2726 -13.4455 78.2883 -86.8744 78.2883 -7.39111 GPRESSAVG: 46033500 47.4869 -25.7983 -87.2327 -24.8428 -15.6816 79.073 -86.2117 79.0749 -6.70306 TIMING: 46033500 CPU: 68132.6, 0.00925612/step Wall: 68132.6, 0.00925612/step, 10.1984 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46033500 1930.7494 10324.6561 6890.2493 88.2312 -81575.3799 800.5095 0.0000 0.0000 24322.9921 -37217.9923 309.0997 -61540.9843 -37039.5093 310.4354 -78.4033 -53.4383 350566.1672 8.6740 8.3674 PRESSURE: 46034000 422.669 -6.19939 436.019 -6.19939 321.487 202.475 436.019 202.475 -84.1156 GPRESSURE: 46034000 495.763 185.6 308.182 59.6913 304.114 45.4481 313.336 283.316 -136.007 PRESSAVG: 46034000 58.8092 0.960692 -62.2687 0.960692 -32.3592 -1.52747 -62.2687 -1.52747 18.4474 GPRESSAVG: 46034000 59.8472 -0.320467 -62.2464 2.68774 -34.5069 -2.75931 -63.9524 -3.56067 18.7307 TIMING: 46034000 CPU: 68137.2, 0.00925451/step Wall: 68137.2, 0.00925451/step, 10.1954 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46034000 1940.3214 10491.2946 6889.6203 83.1129 -81581.2609 870.7483 0.0000 0.0000 24278.9628 -37027.2007 308.5402 -61306.1635 -36844.6446 310.0196 220.0137 221.2901 351780.0427 14.9658 14.6903 PRESSURE: 46034500 232.449 70.9133 -329.497 70.9133 -199.283 -92.4463 -329.497 -92.4463 -124.055 GPRESSURE: 46034500 93.2466 34.9142 -161.947 176.505 -179.236 -105.654 -46.1471 -35.7292 50.5359 PRESSAVG: 46034500 7.50864 13.8704 -30.5546 13.8704 -39.2747 10.0542 -30.5546 10.0542 -13.4175 GPRESSAVG: 46034500 6.68988 15.9375 -29.3448 15.4741 -40.4491 9.08703 -28.5943 8.74783 -13.7205 TIMING: 46034500 CPU: 68141.8, 0.00920398/step Wall: 68141.8, 0.00920398/step, 10.1384 hours remaining, 3920.324219 MB of memory in use. ENERGY: 46034500 1861.9629 10466.5348 6895.8513 85.5136 -81317.3836 569.0745 0.0000 0.0000 24424.4435 -37014.0029 310.3890 -61438.4464 -36841.0630 309.3890 -30.2961 -11.8179 350931.4167 -15.0612 -15.8266 LDB: ============= START OF LOAD BALANCING ============== 68144.3 LDB: ============== END OF LOAD BALANCING =============== 68144.3 LDB: =============== DONE WITH MIGRATION ================ 68144.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68144.7 LDB: Largest compute 3083 load 0.048016 is 14.6% of average load 0.328982 LDB: Average compute 0.011201 is 3.4% of average load 0.328982 LDB: TIME 68144.7 LOAD: AVG 0.328982 MAX 0.353852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.32 MB LDB: TIME 68144.7 LOAD: AVG 0.328982 MAX 0.353852 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: TIME 68144.7 LOAD: AVG 0.328982 MAX 0.34686 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.32 MB LDB: ============== END OF LOAD BALANCING =============== 68144.7 LDB: =============== DONE WITH MIGRATION ================ 68144.7 Info: useSync: 1 useProxySync: 0 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 -54.1471 91.2832 -370.268 91.2832 -428.749 29.0161 -370.268 29.0161 -286.785 GPRESSURE: 46035000 -87.1038 143.724 -316.413 146.707 -359.407 82.5576 -369.692 -66.9632 -250.54 PRESSAVG: 46035000 24.7406 -33.1081 -37.5968 -33.1081 -25.1377 -8.37562 -37.5968 -8.37562 29.6239 GPRESSAVG: 46035000 24.41 -34.4968 -36.6839 -32.1388 -24.5943 -8.03664 -39.0125 -7.20091 27.9799 TIMING: 46035000 CPU: 68146.5, 0.0092655/step Wall: 68146.5, 0.0092655/step, 10.2049 hours remaining, 3920.460938 MB of memory 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 1908.8091 10472.9544 6891.9393 87.5923 -81207.5376 516.9442 0.0000 0.0000 24387.2270 -36942.0712 309.9161 -61329.2983 -36764.8903 310.8147 -256.5602 -232.3504 350733.9767 9.7423 9.2652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46035000 PRESSURE: 46035500 -194.924 157.753 -279.316 157.753 139.993 -196.401 -279.316 -196.401 672.483 GPRESSURE: 46035500 -224.925 7.00993 -310.437 27.7336 237.966 -239.858 -59.1423 146.612 594.592 PRESSAVG: 46035500 34.5935 -5.88139 -41.3949 -5.88139 31.3571 -26.3332 -41.3949 -26.3332 -11.7763 GPRESSAVG: 46035500 34.4013 -4.7987 -39.6091 -7.17023 32.8615 -25.7016 -40.4015 -28.2599 -9.71729 TIMING: 46035500 CPU: 68151.1, 0.00924502/step Wall: 68151.1, 0.00924502/step, 10.1811 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46035500 1863.6215 10377.2024 6860.1925 85.0902 -81277.6227 540.9971 0.0000 0.0000 24785.1781 -36765.3409 314.9733 -61550.5190 -36577.3921 310.7993 205.8509 202.5440 350508.2437 18.0581 19.1818 PRESSURE: 46036000 -90.5419 297.478 -71.2125 297.478 -249.582 4.58505 -71.2125 4.58505 13.9572 GPRESSURE: 46036000 -117.079 129.075 -141.8 277.841 -195.647 -79.8797 -5.32234 114.87 -2.91876 PRESSAVG: 46036000 14.385 26.5842 -42.2646 26.5842 -60.5547 -26.5576 -42.2646 -26.5576 -4.57682 GPRESSAVG: 46036000 16.6318 28.0151 -43.9794 26.4773 -60.5062 -29.2477 -44.8143 -24.9205 -5.4103 TIMING: 46036000 CPU: 68155.7, 0.00919302/step Wall: 68155.7, 0.00919302/step, 10.1225 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46036000 1924.5806 10397.9930 6925.9748 101.4198 -81248.0842 610.9274 0.0000 0.0000 24605.4268 -36681.7618 312.6890 -61287.1887 -36480.6752 312.0759 -108.7224 -105.2150 350504.5520 -16.9155 -16.4283 LDB: ============= START OF LOAD BALANCING ============== 68159.1 LDB: ============== END OF LOAD BALANCING =============== 68159.1 LDB: =============== DONE WITH MIGRATION ================ 68159.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68159.5 LDB: Largest compute 3083 load 0.046344 is 14.1% of average load 0.328660 LDB: Average compute 0.011210 is 3.4% of average load 0.328660 LDB: TIME 68159.5 LOAD: AVG 0.32866 MAX 0.359196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68159.5 LOAD: AVG 0.32866 MAX 0.359196 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68159.5 LOAD: AVG 0.32866 MAX 0.346524 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68159.5 LDB: =============== DONE WITH MIGRATION ================ 68159.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46036500 -402.995 157.447 -48.008 157.447 -462.659 329.931 -48.008 329.931 -439.023 GPRESSURE: 46036500 -351.217 213.128 -37.7473 142.772 -618.234 305.852 88.69 169.875 -286.374 PRESSAVG: 46036500 39.373 124.027 -30.4208 124.027 20.328 -30.1939 -30.4208 -30.1939 1.67038 GPRESSAVG: 46036500 39.959 121.199 -31.0326 124.327 20.2045 -29.1179 -29.2865 -29.6551 1.26074 TIMING: 46036500 CPU: 68160.3, 0.00923403/step Wall: 68160.3, 0.00923403/step, 10.1664 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46036500 1940.1547 10450.2713 6910.9350 92.2091 -81795.0431 778.8886 0.0000 0.0000 24571.9166 -37050.6678 312.2631 -61622.5844 -36868.1358 310.9543 -434.8922 -418.6086 350210.5272 20.4571 20.4748 PRESSURE: 46037000 -208.548 -222.562 -32.8376 -222.562 -173.024 104.145 -32.8376 104.145 57.6726 GPRESSURE: 46037000 -157.62 -307.786 -133.436 -284.058 -127.004 49.9404 52.3133 147.522 49.939 PRESSAVG: 46037000 -21.1071 76.7225 27.6286 76.7225 -11.7924 -24.1349 27.6286 -24.1349 23.9487 GPRESSAVG: 46037000 -22.104 80.4982 25.334 75.4036 -11.8596 -22.3439 25.3586 -27.2217 25.4629 TIMING: 46037000 CPU: 68164.9, 0.00922389/step Wall: 68164.9, 0.00922389/step, 10.154 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46037000 1884.1024 10390.9717 6897.7268 94.8197 -81522.0155 582.9835 0.0000 0.0000 24479.5854 -37191.8262 311.0898 -61671.4116 -37013.5980 309.9341 -107.9665 -78.2284 349632.2013 -2.9836 -2.8336 PRESSURE: 46037500 593.909 -60.9538 201.023 -60.9538 426.121 283.543 201.023 283.543 519.89 GPRESSURE: 46037500 582.682 -54.9087 169.821 -99.8279 555.552 303.447 243.745 104.909 434.716 PRESSAVG: 46037500 79.7469 78.1925 63.7719 78.1925 -40.5925 6.37389 63.7719 6.37389 -5.3962 GPRESSAVG: 46037500 81.5759 76.8213 64.8657 78.0427 -39.6765 5.3827 65.4031 5.87787 -7.1845 TIMING: 46037500 CPU: 68169.5, 0.00922517/step Wall: 68169.5, 0.00922517/step, 10.1541 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46037500 1954.7236 10382.9099 6899.2428 94.6551 -81595.1293 701.2162 0.0000 0.0000 24571.8756 -36990.5062 312.2626 -61562.3818 -36817.0705 310.7594 513.3064 524.3164 347804.4687 11.2527 11.5716 LDB: ============= START OF LOAD BALANCING ============== 68173.9 LDB: ============== END OF LOAD BALANCING =============== 68173.9 LDB: =============== DONE WITH MIGRATION ================ 68173.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68174.2 LDB: Largest compute 3083 load 0.044351 is 13.4% of average load 0.330748 LDB: Average compute 0.011279 is 3.4% of average load 0.330748 LDB: TIME 68174.2 LOAD: AVG 0.330748 MAX 0.354247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68174.2 LOAD: AVG 0.330748 MAX 0.354247 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68174.2 LOAD: AVG 0.330748 MAX 0.347484 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68174.2 LDB: =============== DONE WITH MIGRATION ================ 68174.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46038000 310.382 -286.788 -313.754 -286.788 -374.242 -19.2573 -313.754 -19.2573 -251.19 GPRESSURE: 46038000 230.679 -158.594 -419.68 -217.3 -272.1 69.8269 -287.151 -43.9673 -202.952 PRESSAVG: 46038000 10.9313 33.966 -13.6689 33.966 15.9139 -35.3299 -13.6689 -35.3299 14.3079 GPRESSAVG: 46038000 11.4963 34.1099 -13.2853 34.2296 15.5815 -36.2484 -12.9021 -34.3708 14.1626 TIMING: 46038000 CPU: 68174.2, 0.0092567/step Wall: 68174.2, 0.00925671/step, 10.1875 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46038000 1928.1588 10430.6168 6919.0777 94.0077 -81497.4823 687.3204 0.0000 0.0000 24486.1302 -36952.1707 311.1729 -61438.3009 -36772.8233 310.9332 -105.0168 -81.4577 349025.1033 13.7177 13.7468 PRESSURE: 46038500 181.883 -35.3458 -416.407 -35.3458 -96.5167 92.6284 -416.407 92.6284 702.661 GPRESSURE: 46038500 95.4173 52.9085 -529.243 46.1719 99.3698 -62.9742 -230.478 175.871 655.756 PRESSAVG: 46038500 100.33 -41.6094 -49.6624 -41.6094 -53.0529 0.612639 -49.6624 0.612639 7.76589 GPRESSAVG: 46038500 98.8924 -42.0043 -49.8055 -42.509 -52.3555 1.25246 -49.138 -0.555487 9.06424 TIMING: 46038500 CPU: 68178.8, 0.00925306/step Wall: 68178.8, 0.00925306/step, 10.1822 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46038500 1887.2251 10391.8774 6896.1256 91.4642 -81444.3362 683.9944 0.0000 0.0000 24356.5217 -37137.1279 309.5258 -61493.6496 -36953.2481 310.2657 262.6757 283.5145 350281.1201 18.3476 18.5337 PRESSURE: 46039000 30.7456 137.189 72.0414 137.189 137.764 30.0226 72.0414 30.0226 208.335 GPRESSURE: 46039000 54.8703 68.2994 111.695 143.107 181.965 56.9761 9.64158 -67.3308 201.832 PRESSAVG: 46039000 14.6637 14.6606 -59.9726 14.6606 -37.735 19.731 -59.9726 19.731 22.3452 GPRESSAVG: 46039000 14.3192 16.3727 -61.0845 15.0295 -37.0168 19.4033 -59.7092 18.2219 24.3753 TIMING: 46039000 CPU: 68183.4, 0.0092683/step Wall: 68183.4, 0.00926829/step, 10.1977 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46039000 1945.3280 10432.9775 6879.3005 104.5705 -81399.0593 593.2109 0.0000 0.0000 24404.9875 -37038.6843 310.1418 -61443.6718 -36859.8781 309.5666 125.6147 146.2223 349493.1432 -0.2420 0.5592 LDB: ============= START OF LOAD BALANCING ============== 68188.7 LDB: ============== END OF LOAD BALANCING =============== 68188.7 LDB: =============== DONE WITH MIGRATION ================ 68188.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68189 LDB: Largest compute 3083 load 0.044829 is 13.6% of average load 0.328428 LDB: Average compute 0.011226 is 3.4% of average load 0.328428 LDB: TIME 68189 LOAD: AVG 0.328428 MAX 0.349609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68189 LOAD: AVG 0.328428 MAX 0.349609 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68189 LOAD: AVG 0.328428 MAX 0.34617 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68189 LDB: =============== DONE WITH MIGRATION ================ 68189 Info: useSync: 1 useProxySync: 0 PRESSURE: 46039500 106.507 263.412 -98.9798 263.412 -54.4193 156.44 -98.9798 156.44 479.287 GPRESSURE: 46039500 259.862 220.09 -316.007 23.2172 -69.8381 282.179 -131.035 214.291 403.543 PRESSAVG: 46039500 -9.4988 61.5024 -28.0557 61.5024 18.0963 -9.11246 -28.0557 -9.11246 -7.29221 GPRESSAVG: 46039500 -9.77368 60.8769 -28.4224 61.4648 18.9265 -9.32179 -27.8182 -8.56272 -7.65905 TIMING: 46039500 CPU: 68188.1, 0.00925273/step Wall: 68188.1, 0.00925273/step, 10.1793 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46039500 1911.2666 10544.3574 6891.0620 99.2876 -81194.5061 494.9869 0.0000 0.0000 24358.2597 -36895.2859 309.5479 -61253.5456 -36720.6970 311.5824 177.1248 197.8556 350370.0463 0.4351 0.4979 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 -121.474 403.702 -64.3257 403.702 -189.992 219.979 -64.3257 219.979 -38.4035 GPRESSURE: 46040000 -79.3791 205.799 -133.093 408.52 -207.332 210.572 128.51 232.753 3.38885 PRESSAVG: 46040000 -1.014 51.0845 -48.1031 51.0845 -17.7954 -15.3736 -48.1031 -15.3736 -7.86804 GPRESSAVG: 46040000 -1.34882 52.3116 -47.9136 51.6606 -18.7725 -16.0424 -46.5405 -16.0541 -6.74601 TIMING: 46040000 CPU: 68192.7, 0.00928783/step Wall: 68192.7, 0.00928783/step, 10.2166 hours remaining, 3920.460938 MB of memory 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 1907.1090 10452.8076 6902.0227 94.1315 -81712.7847 781.7772 0.0000 0.0000 24296.6226 -37278.3141 308.7646 -61574.9367 -37099.5902 310.4774 -116.6231 -94.4406 349656.4363 -8.8925 -8.9558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46040000 PRESSURE: 46040500 202.807 -64.9294 -128.067 -64.9294 -336.001 -15.4138 -128.067 -15.4138 -281.105 GPRESSURE: 46040500 58.7297 6.39806 -85.2881 -235.339 -211.574 -38.5295 -58.3137 -1.89888 -228.238 PRESSAVG: 46040500 -5.11765 29.5951 -16.6349 29.5951 1.33051 -99.3925 -16.6349 -99.3925 18.6749 GPRESSAVG: 46040500 -4.47677 30.5252 -15.8115 30.2318 1.24968 -99.9291 -16.691 -99.1271 19.2977 TIMING: 46040500 CPU: 68197.3, 0.00924675/step Wall: 68197.3, 0.00924676/step, 10.1701 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46040500 1910.5429 10476.3911 6949.9306 98.7504 -81328.8395 467.9327 0.0000 0.0000 24390.8830 -37034.4088 309.9625 -61425.2918 -36854.5315 310.2605 -138.0995 -127.0275 349700.8128 4.9626 5.3569 LDB: ============= START OF LOAD BALANCING ============== 68203.5 LDB: ============== END OF LOAD BALANCING =============== 68203.5 LDB: =============== DONE WITH MIGRATION ================ 68203.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68203.9 LDB: Largest compute 3083 load 0.046121 is 14.1% of average load 0.328181 LDB: Average compute 0.011203 is 3.4% of average load 0.328181 LDB: TIME 68203.9 LOAD: AVG 0.328181 MAX 0.353504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68203.9 LOAD: AVG 0.328181 MAX 0.353504 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68203.9 LOAD: AVG 0.328181 MAX 0.346011 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68203.9 LDB: =============== DONE WITH MIGRATION ================ 68203.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46041000 -361.332 -163.472 -38.0798 -163.472 -406.194 -102.342 -38.0798 -102.342 -141.618 GPRESSURE: 46041000 -389.167 -76.5846 24.7121 -177.902 -351.492 -30.9707 -67.079 -12.0373 -61.8489 PRESSAVG: 46041000 -35.0444 -25.2668 -16.1648 -25.2668 69.2528 -30.5979 -16.1648 -30.5979 -0.829866 GPRESSAVG: 46041000 -35.7189 -25.2658 -17.5724 -25.4548 70.4765 -30.173 -16.5533 -30.0756 -0.177856 TIMING: 46041000 CPU: 68202, 0.00926896/step Wall: 68202, 0.00926896/step, 10.1933 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46041000 1934.1318 10419.6035 6876.2904 85.9903 -80936.4373 370.9116 0.0000 0.0000 24306.6755 -36942.8343 308.8924 -61249.5098 -36764.5692 311.1254 -303.0479 -267.5025 351164.3020 11.1262 11.5266 PRESSURE: 46041500 453.766 96.7144 386.781 96.7144 -488.536 154.338 386.781 154.338 -445.647 GPRESSURE: 46041500 483.307 193.284 368.176 -145.545 -500.079 80.8384 339.035 54.8732 -444.3 PRESSAVG: 46041500 -62.3939 39.5334 1.78755 39.5334 34.34 -33.9169 1.78755 -33.9169 10.5143 GPRESSAVG: 46041500 -60.4852 38.1871 1.16619 38.9174 33.4664 -36.2047 2.14709 -34.3542 9.14067 TIMING: 46041500 CPU: 68206.5, 0.00918247/step Wall: 68206.5, 0.00918247/step, 10.0969 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46041500 1878.9059 10451.9478 6860.5141 100.7705 -81008.5922 342.7551 0.0000 0.0000 24347.0080 -37026.6908 309.4049 -61373.6988 -36840.9588 310.8751 -160.1392 -153.6903 350558.8021 -5.8465 -5.9594 PRESSURE: 46042000 238.852 -166.906 -297.12 -166.906 111.22 -378.556 -297.12 -378.556 -167.067 GPRESSURE: 46042000 201.484 -172.789 -260.689 -42.2728 61.5159 -320.41 -307.657 -399.015 -73.8904 PRESSAVG: 46042000 -22.3614 68.5475 38.9982 68.5475 4.44512 1.41644 38.9982 1.41644 11.0744 GPRESSAVG: 46042000 -20.7999 68.1172 40.0173 68.5326 4.15922 1.07722 39.2175 1.99451 11.265 TIMING: 46042000 CPU: 68211.2, 0.00925488/step Wall: 68211.2, 0.00925488/step, 10.1752 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46042000 1959.6991 10558.2092 6904.7712 91.5531 -81409.5737 554.1222 0.0000 0.0000 24319.2821 -37021.9368 309.0526 -61341.2189 -36849.8181 309.4801 61.0018 63.0365 349980.1996 -2.2806 -1.7919 PRESSURE: 46042500 -208.724 -208.87 -200.989 -208.87 -382.816 69.495 -200.989 69.495 -272.658 GPRESSURE: 46042500 -66.6059 -251.161 -172.017 -141.98 -391.987 200.863 -169.63 136.161 -290.54 PRESSAVG: 46042500 -22.3221 -6.0187 18.0395 -6.0187 33.0924 -12.2746 18.0395 -12.2746 8.98793 GPRESSAVG: 46042500 -21.9837 -4.88569 17.9468 -3.01453 33.7046 -12.1199 18.6717 -12.5408 9.74436 TIMING: 46042500 CPU: 68215.8, 0.00922459/step Wall: 68215.8, 0.00922459/step, 10.1406 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46042500 1901.5280 10493.9327 6958.5949 102.3276 -81014.9354 373.8991 0.0000 0.0000 24322.6152 -36862.0380 309.0950 -61184.6532 -36680.3044 310.2673 -288.0661 -249.7110 350107.1306 6.5861 7.1551 LDB: ============= START OF LOAD BALANCING ============== 68218.3 LDB: ============== END OF LOAD BALANCING =============== 68218.3 LDB: =============== DONE WITH MIGRATION ================ 68218.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68218.6 LDB: Largest compute 3083 load 0.048433 is 14.7% of average load 0.328660 LDB: Average compute 0.011239 is 3.4% of average load 0.328660 LDB: TIME 68218.6 LOAD: AVG 0.32866 MAX 0.354098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68218.6 LOAD: AVG 0.32866 MAX 0.354098 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68218.6 LOAD: AVG 0.32866 MAX 0.346462 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68218.6 LDB: =============== DONE WITH MIGRATION ================ 68218.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46043000 -315.415 281.942 281.605 281.942 -239.748 -130.483 281.605 -130.483 52.8942 GPRESSURE: 46043000 -452.385 244.063 245.389 208.434 -144.917 -118.471 386.157 59.3373 91.4758 PRESSAVG: 46043000 -21.4365 1.49834 -20.9246 1.49834 47.7204 -0.16666 -20.9246 -0.16666 -15.4591 GPRESSAVG: 46043000 -20.8326 1.80221 -20.8635 0.95263 47.3286 -0.193252 -21.9961 0.299477 -15.192 TIMING: 46043000 CPU: 68220.4, 0.00927024/step Wall: 68220.4, 0.00927024/step, 10.1895 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46043000 1896.4624 10418.1871 6918.6691 101.0823 -81336.5534 448.0834 0.0000 0.0000 24528.6361 -37025.4329 311.7131 -61554.0691 -36845.5652 310.9592 -167.4228 -168.6088 350896.7455 3.6083 3.7680 PRESSURE: 46043500 -394.173 111.59 -429.23 111.59 -673.174 -1.85815 -429.23 -1.85815 -66.1366 GPRESSURE: 46043500 -342.877 116.08 -292.552 -111.004 -587.003 168.683 -287.987 146.687 -162.204 PRESSAVG: 46043500 -39.1349 -8.28473 -15.1636 -8.28473 -20.4781 -29.3573 -15.1636 -29.3573 -1.45595 GPRESSAVG: 46043500 -38.8317 -8.22946 -16.7788 -9.55772 -19.6931 -28.2971 -16.2808 -28.2541 -0.802013 TIMING: 46043500 CPU: 68225, 0.00922868/step Wall: 68225, 0.00922868/step, 10.1426 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46043500 1916.9102 10387.8870 6943.2036 85.4171 -81567.1023 652.9010 0.0000 0.0000 24505.1105 -37075.6729 311.4141 -61580.7834 -36889.9456 310.8157 -377.8278 -364.0281 351032.1728 -20.3563 -19.7756 PRESSURE: 46044000 423.094 9.44058 216.053 9.44058 55.4794 -24.6457 216.053 -24.6457 124.646 GPRESSURE: 46044000 425.297 -18.0659 194.61 0.894202 -29.4198 15.3089 76.9817 186.935 257.58 PRESSAVG: 46044000 -1.14635 -15.0121 -70.2505 -15.0121 49.8953 30.123 -70.2505 30.123 -27.2749 GPRESSAVG: 46044000 -1.01279 -14.4247 -70.0899 -17.1745 50.6728 30.6234 -68.7908 30.6435 -28.1069 TIMING: 46044000 CPU: 68229.7, 0.00935148/step Wall: 68229.7, 0.00935148/step, 10.2762 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46044000 1905.5491 10445.7397 6882.9779 99.9641 -81523.7398 752.0258 0.0000 0.0000 24434.3629 -37003.1203 310.5151 -61437.4832 -36828.2269 309.8968 201.0730 217.8192 350422.8542 7.1580 7.1844 LDB: ============= START OF LOAD BALANCING ============== 68233.1 LDB: ============== END OF LOAD BALANCING =============== 68233.1 LDB: =============== DONE WITH MIGRATION ================ 68233.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68233.5 LDB: Largest compute 454 load 0.043050 is 13.1% of average load 0.328649 LDB: Average compute 0.011221 is 3.4% of average load 0.328649 LDB: TIME 68233.5 LOAD: AVG 0.328649 MAX 0.351529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68233.5 LOAD: AVG 0.328649 MAX 0.351529 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68233.5 LOAD: AVG 0.328649 MAX 0.346385 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68233.5 LDB: =============== DONE WITH MIGRATION ================ 68233.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46044500 128.781 -24.6362 138.423 -24.6362 -277.444 53.8601 138.423 53.8601 -236.288 GPRESSURE: 46044500 144.718 54.3795 78.8324 -87.2133 -317.828 75.1845 99.2967 144.992 -114.809 PRESSAVG: 46044500 -20.4131 -25.6117 -47.661 -25.6117 -16.0799 -21.9215 -47.661 -21.9215 37.3377 GPRESSAVG: 46044500 -20.2633 -26.5096 -48.7403 -26.0251 -18.4391 -22.849 -46.4376 -23.1481 36.6629 TIMING: 46044500 CPU: 68234.4, 0.00932249/step Wall: 68234.4, 0.00932249/step, 10.2431 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46044500 1954.9951 10434.9777 6879.8933 91.0006 -81318.4639 620.7253 0.0000 0.0000 24628.1902 -36708.6816 312.9782 -61336.8719 -36531.4910 310.9632 -128.3169 -95.9729 350322.7836 0.2816 -0.6798 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 193.029 -85.3647 -428.252 -85.3647 187.033 -231.637 -428.252 -231.637 782.625 GPRESSURE: 46045000 204.745 -270.97 -445.643 -38.4798 229.708 -105.789 -264.341 -242.781 767.119 PRESSAVG: 46045000 58.969 -12.3382 -140.959 -12.3382 6.49981 51.5366 -140.959 51.5366 15.2189 GPRESSAVG: 46045000 60.0952 -13.6331 -141.193 -11.1025 6.04398 51.1449 -138.769 51.1729 16.2987 TIMING: 46045000 CPU: 68239.1, 0.00936197/step Wall: 68239.1, 0.00936197/step, 10.2852 hours remaining, 3920.460938 MB of memory 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 1898.4852 10337.6919 6907.1913 89.8297 -81426.9159 771.8690 0.0000 0.0000 24505.3718 -36916.4770 311.4175 -61421.8488 -36731.7734 311.2730 387.5622 400.5239 350068.1148 26.8959 27.4793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46045000 PRESSURE: 46045500 -319.024 28.4612 38.7551 28.4612 1.13161 -266.189 38.7551 -266.189 366.474 GPRESSURE: 46045500 -127.884 67.006 -74.1482 45.8781 53.0719 -219.941 128.621 -286.912 201.764 PRESSAVG: 46045500 -6.85918 -16.2129 34.7862 -16.2129 -9.09905 1.17241 34.7862 1.17241 -14.6027 GPRESSAVG: 46045500 -8.46573 -15.9906 34.6316 -16.5315 -9.60751 0.976615 34.6084 -0.0893424 -15.2287 TIMING: 46045500 CPU: 68243.7, 0.00926731/step Wall: 68243.7, 0.0092673/step, 10.1799 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46045500 1915.0256 10454.3825 6862.4283 86.0975 -81210.4779 603.7169 0.0000 0.0000 24284.1899 -37004.6371 308.6066 -61288.8271 -36832.6329 311.0842 16.1937 42.3173 352017.2509 -10.1870 -11.1006 LDB: ============= START OF LOAD BALANCING ============== 68248 LDB: ============== END OF LOAD BALANCING =============== 68248 LDB: =============== DONE WITH MIGRATION ================ 68248 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68248.4 LDB: Largest compute 3083 load 0.043911 is 13.4% of average load 0.328731 LDB: Average compute 0.011221 is 3.4% of average load 0.328731 LDB: TIME 68248.4 LOAD: AVG 0.328731 MAX 0.353647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68248.4 LOAD: AVG 0.328731 MAX 0.353647 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68248.4 LOAD: AVG 0.328731 MAX 0.346023 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68248.4 LDB: =============== DONE WITH MIGRATION ================ 68248.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46046000 17.2166 105.49 -239.158 105.49 482.098 -12.4329 -239.158 -12.4329 250.715 GPRESSURE: 46046000 64.2305 20.1567 -202.316 -37.6905 466.038 -5.86944 -173.795 137.033 209.941 PRESSAVG: 46046000 17.9346 -49.4959 -12.8501 -49.4959 21.7678 6.35719 -12.8501 6.35719 -24.6921 GPRESSAVG: 46046000 18.603 -49.5576 -12.0211 -48.7627 22.1721 5.76964 -12.2722 7.95758 -23.2539 TIMING: 46046000 CPU: 68248.3, 0.0092445/step Wall: 68248.3, 0.00924451/step, 10.1535 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46046000 1928.8958 10495.0856 6939.6273 90.7131 -81292.8446 611.6585 0.0000 0.0000 24488.3553 -36738.5090 311.2012 -61226.8644 -36563.1131 311.0187 250.0099 246.7365 350457.5038 5.0034 5.8404 PRESSURE: 46046500 -200.804 0.891632 -320.566 0.891632 -274.159 -131.663 -320.566 -131.663 -251.625 GPRESSURE: 46046500 -19.4302 -178.837 -162.956 -53.782 -328.543 -69.3939 -175.481 -141.927 -253.464 PRESSAVG: 46046500 -25.4413 -51.5873 -55.6594 -51.5873 6.27777 2.0466 -55.6594 2.0466 9.66307 GPRESSAVG: 46046500 -25.1865 -53.8076 -56.9833 -50.2532 5.67412 1.78528 -58.1435 1.72147 9.26667 TIMING: 46046500 CPU: 68252.9, 0.00923271/step Wall: 68252.9, 0.00923271/step, 10.1393 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46046500 1964.8742 10489.1681 6936.1405 108.8489 -81207.1459 521.0688 0.0000 0.0000 24396.6784 -36790.3669 310.0362 -61187.0453 -36616.5066 310.8730 -242.1959 -200.4789 351946.8354 -3.1668 -3.4152 PRESSURE: 46047000 -338.643 162.745 69.0098 162.745 -33.8462 -304.032 69.0098 -304.032 349.555 GPRESSURE: 46047000 -336.31 200.382 -147.401 262.29 48.3139 -197.386 120.607 -90.5266 288.531 PRESSAVG: 46047000 -40.184 -46.3326 -70.5895 -46.3326 75.6147 -30.5986 -70.5895 -30.5986 5.13712 GPRESSAVG: 46047000 -41.5508 -46.9521 -70.1803 -46.3527 75.8758 -31.8175 -70.16 -30.3641 3.61674 TIMING: 46047000 CPU: 68257.6, 0.00925124/step Wall: 68257.6, 0.00925124/step, 10.1584 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46047000 1897.9113 10435.0278 6907.6062 94.0369 -81320.6728 589.2155 0.0000 0.0000 24644.8358 -36752.0393 313.1898 -61396.8751 -36571.5394 311.4732 -7.6448 0.1781 351588.0464 13.5226 12.6472 LDB: ============= START OF LOAD BALANCING ============== 68262.8 LDB: ============== END OF LOAD BALANCING =============== 68262.8 LDB: =============== DONE WITH MIGRATION ================ 68262.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68263.2 LDB: Largest compute 3083 load 0.042371 is 12.9% of average load 0.327789 LDB: Average compute 0.011191 is 3.4% of average load 0.327789 LDB: TIME 68263.2 LOAD: AVG 0.327789 MAX 0.359813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68263.2 LOAD: AVG 0.327789 MAX 0.359813 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68263.2 LOAD: AVG 0.327789 MAX 0.345109 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68263.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68263.2 PRESSURE: 46047500 -157.748 71.2292 -130.882 71.2292 -196.362 197.784 -130.882 197.784 392.398 GPRESSURE: 46047500 21.9168 49.337 -126.807 -120.707 -288.777 97.9983 -321.693 373.988 270.481 PRESSAVG: 46047500 -29.2656 6.23976 27.4597 6.23976 27.8054 11.6955 27.4597 11.6955 0.655974 GPRESSAVG: 46047500 -26.9556 7.30667 28.891 6.87547 26.9733 12.5225 26.0026 12.8367 1.73196 TIMING: 46047500 CPU: 68262.2, 0.00933895/step Wall: 68262.2, 0.00933895/step, 10.2534 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46047500 1874.5019 10352.9587 6894.2089 74.1127 -80840.9362 328.7314 0.0000 0.0000 24498.8232 -36817.5994 311.3342 -61316.4226 -36628.4970 311.0089 12.7625 1.2068 350625.1548 -0.2681 0.5832 PRESSURE: 46048000 54.1564 -231.617 -100.907 -231.617 476.669 60.125 -100.907 60.125 64.3078 GPRESSURE: 46048000 29.1764 -227.473 93.6142 -52.2502 587.902 -46.5103 -243.548 163.072 116.816 PRESSAVG: 46048000 76.1455 -13.8778 -17.3195 -13.8778 -11.2035 47.6752 -17.3195 47.6752 -10.2599 GPRESSAVG: 46048000 76.1955 -15.8182 -16.1891 -14.0902 -11.6727 47.6261 -18.9687 48.8927 -11.0646 TIMING: 46048000 CPU: 68266.9, 0.00935821/step Wall: 68266.9, 0.00935821/step, 10.2732 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46048000 1891.5570 10470.0657 6851.5564 83.4077 -81238.6820 674.8331 0.0000 0.0000 24615.5181 -36651.7440 312.8172 -61267.2621 -36472.9782 311.0350 198.3776 244.6314 350667.5952 18.2274 17.8194 PRESSURE: 46048500 -81.8748 -180.136 -188.952 -180.136 474.858 -92.3716 -188.952 -92.3716 4.02309 GPRESSURE: 46048500 22.9095 -105.642 -154.104 -246.831 457.413 -199.119 21.9051 -56.5728 -39.601 PRESSAVG: 46048500 -4.96293 -25.8374 10.741 -25.8374 -2.28929 29.1808 10.741 29.1808 6.57007 GPRESSAVG: 46048500 -4.90678 -24.3256 9.59 -26.5971 -0.654482 29.9234 12.7962 27.2875 6.86256 TIMING: 46048500 CPU: 68271.6, 0.00931657/step Wall: 68271.6, 0.00931657/step, 10.2262 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46048500 1882.8571 10490.9234 6885.1268 87.7816 -81322.7070 553.5602 0.0000 0.0000 24594.4255 -36828.0325 312.5492 -61422.4579 -36645.8322 310.9977 132.3354 146.9072 350494.0430 -0.2274 0.4338 LDB: ============= START OF LOAD BALANCING ============== 68277.7 LDB: ============== END OF LOAD BALANCING =============== 68277.7 LDB: =============== DONE WITH MIGRATION ================ 68277.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68278.1 LDB: Largest compute 3084 load 0.044982 is 13.7% of average load 0.329144 LDB: Average compute 0.011208 is 3.4% of average load 0.329144 LDB: TIME 68278.1 LOAD: AVG 0.329144 MAX 0.359978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68278.1 LOAD: AVG 0.329144 MAX 0.359978 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68278.1 LOAD: AVG 0.329144 MAX 0.346483 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68278.1 LDB: =============== DONE WITH MIGRATION ================ 68278.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46049000 -315.086 281.678 -269.938 281.678 250.192 -131.727 -269.938 -131.727 -481.468 GPRESSURE: 46049000 -130.247 244.1 -286.585 108.135 140.729 -47.2448 -89.5893 -155.471 -464.139 PRESSAVG: 46049000 40.6797 17.1337 -67.1376 17.1337 -38.2926 30.4337 -67.1376 30.4337 -29.1212 GPRESSAVG: 46049000 40.0005 16.822 -67.0622 18.2683 -36.5921 30.8461 -65.303 31.7842 -30.2739 TIMING: 46049000 CPU: 68276.2, 0.00930096/step Wall: 68276.2, 0.00930096/step, 10.2078 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46049000 1936.7005 10567.6651 6865.2441 101.8486 -81312.7676 648.4862 0.0000 0.0000 24375.4470 -36817.3761 309.7664 -61192.8230 -36636.1313 312.5271 -182.1205 -151.2193 350237.8122 -8.9114 -8.9552 PRESSURE: 46049500 208.169 -514.192 -48.6337 -514.192 -70.9337 104.371 -48.6337 104.371 665.718 GPRESSURE: 46049500 281.965 -478.444 -168.151 -431.398 52.3729 162.53 -46.3968 -20.9873 545.696 PRESSAVG: 46049500 -25.3249 35.7949 -65.429 35.7949 30.4442 14.3282 -65.429 14.3282 16.618 GPRESSAVG: 46049500 -25.0407 34.0061 -65.9544 36.2312 28.2534 12.1436 -67.0076 14.9947 16.8828 TIMING: 46049500 CPU: 68280.8, 0.00922023/step Wall: 68280.8, 0.00922023/step, 10.1179 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46049500 1928.5965 10503.3931 6917.5495 78.3004 -81272.5490 599.6634 0.0000 0.0000 24511.9396 -36733.1065 311.5009 -61245.0461 -36568.0179 311.4164 267.6512 293.3444 349771.3907 7.2458 6.6985 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 31.2118 130.815 -55.1768 130.815 -161.443 5.71353 -55.1768 5.71353 121.745 GPRESSURE: 46050000 185.498 128.55 7.43507 157.195 -286.787 -64.6611 169.318 -45.0829 148.031 PRESSAVG: 46050000 -1.94324 -15.219 -32.9748 -15.219 23.5999 40.2851 -32.9748 40.2851 0.518427 GPRESSAVG: 46050000 -1.1483 -14.3738 -35.188 -14.4505 22.676 41.6719 -29.6473 39.2667 0.751083 TIMING: 46050000 CPU: 68285.5, 0.00929053/step Wall: 68285.5, 0.00929053/step, 10.1938 hours remaining, 3920.460938 MB of memory 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 1915.6595 10595.6804 6866.9775 85.5913 -81394.4062 663.3944 0.0000 0.0000 24583.0095 -36684.0937 312.4041 -61267.1032 -36495.2612 311.5171 -2.8286 15.5808 350341.5817 7.3917 7.4263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46050000 PRESSURE: 46050500 52.8367 -217.722 170.674 -217.722 -273.261 76.3416 170.674 76.3416 -69.8076 GPRESSURE: 46050500 122.146 -214.183 157.769 -42.4053 -328.077 108.841 257.485 -14.3709 -8.52136 PRESSAVG: 46050500 36.0164 14.5363 41.0947 14.5363 -91.0282 18.2731 41.0947 18.2731 -18.5882 GPRESSAVG: 46050500 36.2717 13.4508 43.1543 16.4775 -91.5438 18.7195 42.2807 17.0044 -17.1114 TIMING: 46050500 CPU: 68290.1, 0.00928074/step Wall: 68290.1, 0.00928073/step, 10.1817 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46050500 1904.0855 10378.6710 6901.2527 100.7523 -81263.8704 552.1675 0.0000 0.0000 24177.5662 -37249.3754 307.2517 -61426.9416 -37068.3687 310.6785 -96.7438 -71.4840 351611.4395 -24.5333 -24.1279 LDB: ============= START OF LOAD BALANCING ============== 68292.6 LDB: ============== END OF LOAD BALANCING =============== 68292.6 LDB: =============== DONE WITH MIGRATION ================ 68292.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68292.9 LDB: Largest compute 1316 load 0.043356 is 13.2% of average load 0.327291 LDB: Average compute 0.011184 is 3.4% of average load 0.327291 LDB: TIME 68292.9 LOAD: AVG 0.327291 MAX 0.352927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68292.9 LOAD: AVG 0.327291 MAX 0.352927 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68292.9 LOAD: AVG 0.327291 MAX 0.344914 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68292.9 LDB: =============== DONE WITH MIGRATION ================ 68292.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46051000 -245.872 -80.6067 125.393 -80.6067 -474.186 -66.4999 125.393 -66.4999 -426.56 GPRESSURE: 46051000 -244.209 -142.625 70.0118 1.30681 -364.177 -32.4089 63.4017 -34.5537 -505.241 PRESSAVG: 46051000 37.2089 -7.1301 9.51049 -7.1301 -31.4205 -32.0138 9.51049 -32.0138 -15.1886 GPRESSAVG: 46051000 35.0745 -8.30693 9.39004 -9.97345 -29.4597 -34.0411 8.79729 -28.983 -14.7594 TIMING: 46051000 CPU: 68294.8, 0.00930411/step Wall: 68294.8, 0.00930412/step, 10.2061 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46051000 1997.6650 10416.8347 6848.1913 84.7793 -81669.3565 726.6579 0.0000 0.0000 24476.5080 -37118.7203 311.0506 -61595.2283 -36945.8611 308.9566 -382.2060 -371.2091 351358.7981 -3.1334 -3.0482 PRESSURE: 46051500 566.521 75.2894 114.857 75.2894 454.108 -45.955 114.857 -45.955 412.013 GPRESSURE: 46051500 573.315 -169.592 225.583 275.97 427.394 -108.402 120.039 -121.317 499.239 PRESSAVG: 46051500 50.4682 -28.1006 -18.5217 -28.1006 -32.8141 -45.551 -18.5217 -45.551 -1.44972 GPRESSAVG: 46051500 50.3944 -28.6588 -17.9419 -26.5953 -34.1233 -45.6777 -17.7808 -45.3351 -0.564067 TIMING: 46051500 CPU: 68299.4, 0.00927113/step Wall: 68299.4, 0.00927113/step, 10.1686 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46051500 1919.4997 10451.2867 6865.5028 91.5634 -81592.5356 788.5740 0.0000 0.0000 24264.2041 -37211.9049 308.3527 -61476.1090 -37027.9889 309.2134 477.5474 499.9828 349416.7581 5.4015 5.2357 PRESSURE: 46052000 153.321 -390.81 82.3526 -390.81 -109.644 150.235 82.3526 150.235 -291.058 GPRESSURE: 46052000 147.749 -196.644 78.1469 -196.498 -104.449 16.7492 -79.0979 219.615 -170.419 PRESSAVG: 46052000 -43.2508 -32.7894 22.2344 -32.7894 30.8234 5.93174 22.2344 5.93174 12.1029 GPRESSAVG: 46052000 -40.9258 -30.6215 20.8584 -31.7025 31.0056 6.18287 21.1027 4.79449 10.8043 TIMING: 46052000 CPU: 68304, 0.00930208/step Wall: 68304, 0.00930208/step, 10.2013 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46052000 1863.5700 10419.3314 6869.6637 101.8821 -81470.4707 594.8990 0.0000 0.0000 24176.8346 -37444.2900 307.2424 -61621.1246 -37268.2735 308.3406 -82.4603 -42.3731 350522.9049 -0.1082 0.2947 LDB: ============= START OF LOAD BALANCING ============== 68307.4 LDB: ============== END OF LOAD BALANCING =============== 68307.4 LDB: =============== DONE WITH MIGRATION ================ 68307.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68307.8 LDB: Largest compute 3084 load 0.042840 is 13.1% of average load 0.327915 LDB: Average compute 0.011214 is 3.4% of average load 0.327915 LDB: TIME 68307.8 LOAD: AVG 0.327915 MAX 0.353159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68307.8 LOAD: AVG 0.327915 MAX 0.353159 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68307.8 LOAD: AVG 0.327915 MAX 0.345557 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68307.8 LDB: =============== DONE WITH MIGRATION ================ 68307.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46052500 -112.327 148.687 -261.596 148.687 241.947 -67.7976 -261.596 -67.7976 72.436 GPRESSURE: 46052500 -140.024 215.783 -410.674 -173.747 308.424 -155.231 -206.675 24.882 97.2015 PRESSAVG: 46052500 25.6333 -0.560021 23.7719 -0.560021 -2.97172 6.94702 23.7719 6.94702 2.01492 GPRESSAVG: 46052500 25.2148 -1.40811 22.5871 0.60597 -1.74201 7.21491 25.6503 8.51883 2.33799 TIMING: 46052500 CPU: 68308.7, 0.00927918/step Wall: 68308.7, 0.00927918/step, 10.1749 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46052500 1922.5022 10410.5280 6858.8344 87.8167 -81572.8928 659.7772 0.0000 0.0000 24156.5753 -37476.8589 306.9849 -61633.4342 -37303.7544 308.0556 67.3523 88.5338 350857.1145 8.2255 8.6036 PRESSURE: 46053000 191.441 -108.776 150.02 -108.776 299.742 255.167 150.02 255.167 110.582 GPRESSURE: 46053000 79.6611 -52.7052 254.078 -280.127 367.726 114.79 229.483 135.519 201.424 PRESSAVG: 46053000 -11.8657 -50.064 36.7477 -50.064 21.0111 12.1979 36.7477 12.1979 -4.54394 GPRESSAVG: 46053000 -11.9826 -51.3991 37.4034 -47.4444 22.1523 12.0698 34.3268 12.049 -3.11705 TIMING: 46053000 CPU: 68313.3, 0.0092929/step Wall: 68313.3, 0.0092929/step, 10.1886 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46053000 1938.6090 10426.1069 6899.6089 97.8216 -81484.9949 589.5680 0.0000 0.0000 24329.4065 -37203.8740 309.1813 -61533.2805 -37034.1999 309.3234 200.5886 216.2703 348803.1184 1.5338 2.3509 PRESSURE: 46053500 -390.465 -203.484 -55.9483 -203.484 -330.669 464.489 -55.9483 464.489 283.928 GPRESSURE: 46053500 -296.604 -194.338 9.92416 -303.074 -320.941 330.823 -133.962 437.479 222.677 PRESSAVG: 46053500 -29.191 -4.93736 8.45942 -4.93736 26.2396 47.934 8.45942 47.934 -2.10626 GPRESSAVG: 46053500 -28.0782 -5.58344 7.83574 -6.59994 25.884 46.4162 8.35856 46.5335 -3.15409 TIMING: 46053500 CPU: 68318, 0.00928771/step Wall: 68318, 0.00928771/step, 10.1817 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46053500 1869.9601 10392.8263 6944.0069 110.1971 -81350.9722 530.3403 0.0000 0.0000 24351.6169 -37152.0246 309.4635 -61503.6415 -36970.8381 309.4987 -145.7352 -131.6227 351188.7225 -1.6859 -1.7828 LDB: ============= START OF LOAD BALANCING ============== 68322.3 LDB: ============== END OF LOAD BALANCING =============== 68322.3 LDB: =============== DONE WITH MIGRATION ================ 68322.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68322.7 LDB: Largest compute 3083 load 0.047445 is 14.4% of average load 0.328851 LDB: Average compute 0.011251 is 3.4% of average load 0.328851 LDB: TIME 68322.7 LOAD: AVG 0.328851 MAX 0.352416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68322.7 LOAD: AVG 0.328851 MAX 0.352416 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68322.7 LOAD: AVG 0.328851 MAX 0.346436 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68322.7 LDB: =============== DONE WITH MIGRATION ================ 68322.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46054000 -376.338 -388.496 374.078 -388.496 -213.027 165.238 374.078 165.238 195.215 GPRESSURE: 46054000 -412.766 -409.721 332.866 -167.796 -195.967 267.692 220.481 9.05833 165.04 PRESSAVG: 46054000 -20.8227 -41.7929 -5.87831 -41.7929 3.18401 54.4766 -5.87831 54.4766 -40.5597 GPRESSAVG: 46054000 -21.2192 -42.4112 -5.87239 -41.4195 4.25504 54.9047 -8.47491 53.4602 -39.2493 TIMING: 46054000 CPU: 68322.6, 0.00932044/step Wall: 68322.6, 0.00932044/step, 10.2162 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46054000 1855.0382 10473.7598 6929.2917 105.2157 -81256.8189 491.3256 0.0000 0.0000 24310.3442 -37091.8436 308.9390 -61402.1878 -36910.5233 310.3898 -131.3833 -147.8979 350455.4417 -19.3995 -18.7378 PRESSURE: 46054500 365.706 65.8104 -234.82 65.8104 11.2954 -30.152 -234.82 -30.152 465.819 GPRESSURE: 46054500 425.537 198.223 -192.961 117.517 130.533 -134.081 -206.575 -185.21 296.846 PRESSAVG: 46054500 -24.9869 38.9332 1.49706 38.9332 26.7203 -0.138021 1.49706 -0.138021 27.046 GPRESSAVG: 46054500 -23.9874 39.2691 1.29127 37.2745 27.1651 1.04847 1.63503 -0.144824 27.3048 TIMING: 46054500 CPU: 68327.3, 0.00933575/step Wall: 68327.3, 0.00933575/step, 10.2317 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46054500 1913.8074 10258.0954 6882.9796 91.4177 -81528.0221 775.7606 0.0000 0.0000 24298.7255 -37307.2357 308.7914 -61605.9613 -37128.8839 308.8977 280.9401 284.3051 349761.0685 9.5931 10.1608 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 477.973 -16.7065 -147.21 -16.7065 196.916 -434.144 -147.21 -434.144 67.2864 GPRESSURE: 46055000 441.824 168.002 -284.488 -110.314 228.526 -386.514 -202.106 -369.64 163.209 PRESSAVG: 46055000 -5.34423 8.97463 -36.3187 8.97463 18.7798 -26.1426 -36.3187 -26.1426 17.1006 GPRESSAVG: 46055000 -4.68109 10.0858 -36.7469 8.67949 19.2339 -27.3212 -37.1895 -25.9842 17.4422 TIMING: 46055000 CPU: 68332, 0.00929267/step Wall: 68332, 0.00929267/step, 10.1832 hours remaining, 3920.460938 MB of memory 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 1895.4025 10441.5108 6856.9750 84.4651 -81590.8729 864.9802 0.0000 0.0000 24373.4084 -37074.1308 309.7404 -61447.5392 -36899.1459 309.8931 247.3919 277.8528 349606.0974 10.1787 10.6650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46055000 LDB: ============= START OF LOAD BALANCING ============== 68337.2 LDB: ============== END OF LOAD BALANCING =============== 68337.2 LDB: =============== DONE WITH MIGRATION ================ 68337.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68337.6 LDB: Largest compute 3083 load 0.045687 is 13.9% of average load 0.328358 LDB: Average compute 0.011198 is 3.4% of average load 0.328358 LDB: TIME 68337.6 LOAD: AVG 0.328358 MAX 0.353151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68337.6 LOAD: AVG 0.328358 MAX 0.353151 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68337.6 LOAD: AVG 0.328358 MAX 0.346027 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68337.6 LDB: =============== DONE WITH MIGRATION ================ 68337.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46055500 604.574 -748.315 84.7181 -748.315 -147.88 -148.306 84.7181 -148.306 462.586 GPRESSURE: 46055500 364.432 -615.416 -82.7587 -507.219 21.826 -215.393 193.146 -332.493 603.396 PRESSAVG: 46055500 -29.5767 6.21012 33.5568 6.21012 55.2646 -59.3984 33.5568 -59.3984 0.409604 GPRESSAVG: 46055500 -29.1348 3.73567 34.9173 5.9644 55.4642 -58.0192 36.8232 -60.8003 0.173567 TIMING: 46055500 CPU: 68336.6, 0.00937478/step Wall: 68336.6, 0.00937478/step, 10.2719 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46055500 1916.2966 10560.5513 6842.3211 89.9867 -81465.3287 736.8728 0.0000 0.0000 24479.2673 -36840.0329 311.0857 -61319.3002 -36664.4443 310.1107 306.4270 329.8846 352979.3963 8.6992 8.8343 PRESSURE: 46056000 454.392 170.326 17.8256 170.326 32.7936 -82.754 17.8256 -82.754 302.665 GPRESSURE: 46056000 390.276 212.182 41.8315 202.63 111.348 -76.37 -44.3735 -152.357 368.776 PRESSAVG: 46056000 27.0287 37.6157 16.8475 37.6157 -12.7389 7.21192 16.8475 7.21192 -9.01799 GPRESSAVG: 46056000 26.6981 37.8246 16.4602 39.43 -14.3236 7.03462 18.0454 7.0407 -8.85905 TIMING: 46056000 CPU: 68341.3, 0.00932854/step Wall: 68341.3, 0.00932854/step, 10.2199 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46056000 1867.1046 10475.1990 6853.7422 84.5247 -81363.7673 917.6454 0.0000 0.0000 24425.5382 -36740.0133 310.4029 -61165.5515 -36561.3671 310.9879 263.2837 290.1334 353677.1728 1.7573 1.1718 PRESSURE: 46056500 -471.014 -30.2731 149.118 -30.2731 -68.3525 281.401 149.118 281.401 -177.617 GPRESSURE: 46056500 -315.402 -145.074 123.214 -4.89656 40.8226 253.687 206.295 215.339 -332.7 PRESSAVG: 46056500 24.8259 17.3942 1.51143 17.3942 -41.3169 63.5936 1.51143 63.5936 -38.4066 GPRESSAVG: 46056500 25.0605 18.8311 1.68171 16.7307 -39.8421 60.5307 0.928305 64.7242 -37.1282 TIMING: 46056500 CPU: 68345.9, 0.00929332/step Wall: 68345.9, 0.00929332/step, 10.1801 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46056500 1936.3768 10518.8613 6888.6285 94.1559 -81064.0278 473.5871 0.0000 0.0000 24461.3521 -36691.0660 310.8580 -61152.4181 -36507.4285 310.8216 -238.9944 -202.4265 352759.1567 -18.2992 -17.3032 LDB: ============= START OF LOAD BALANCING ============== 68352.1 LDB: ============== END OF LOAD BALANCING =============== 68352.1 LDB: =============== DONE WITH MIGRATION ================ 68352.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68352.5 LDB: Largest compute 3083 load 0.047341 is 14.4% of average load 0.329528 LDB: Average compute 0.011220 is 3.4% of average load 0.329528 LDB: TIME 68352.5 LOAD: AVG 0.329528 MAX 0.351876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68352.5 LOAD: AVG 0.329528 MAX 0.351876 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68352.5 LOAD: AVG 0.329528 MAX 0.347349 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68352.5 LDB: =============== DONE WITH MIGRATION ================ 68352.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46057000 -172.099 -5.81704 134.387 -5.81704 782.913 114.014 134.387 114.014 -181.469 GPRESSURE: 46057000 -110.373 -130.682 60.4649 -163.097 694.584 177.652 35.3834 191.504 -108.469 PRESSAVG: 46057000 -48.8101 -26.9264 26.4177 -26.9264 37.8746 6.64324 26.4177 6.64324 3.17352 GPRESSAVG: 46057000 -48.6354 -28.5112 26.7855 -28.5764 37.3082 7.00508 27.2317 8.43345 3.91074 TIMING: 46057000 CPU: 68350.6, 0.00935/step Wall: 68350.6, 0.00935/step, 10.2408 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46057000 1954.5855 10596.7000 6879.2393 74.0749 -81393.2041 724.2725 0.0000 0.0000 24492.7265 -36671.6054 311.2568 -61164.3319 -36493.1692 311.3612 143.1148 158.5806 350728.1322 -2.5873 -2.4721 PRESSURE: 46057500 313.159 86.8725 -21.16 86.8725 -249.057 -307.652 -21.16 -307.652 -12.0414 GPRESSURE: 46057500 320.973 37.8733 103.554 104.607 -291.822 -324.214 -98.3765 -113.196 129.535 PRESSAVG: 46057500 -75.9876 19.4326 -13.6125 19.4326 29.599 20.2059 -13.6125 20.2059 -23.8071 GPRESSAVG: 46057500 -74.3441 19.3028 -14.0118 16.1605 30.6294 20.7572 -13.5147 18.3703 -25.9858 TIMING: 46057500 CPU: 68355.3, 0.00926574/step Wall: 68355.3, 0.00926574/step, 10.1473 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46057500 1865.1325 10348.9877 6873.2065 101.4957 -81212.1418 679.3525 0.0000 0.0000 24317.9292 -37026.0377 309.0354 -61343.9669 -36844.4527 310.4028 17.3536 52.8954 351325.2524 -23.3986 -23.2335 PRESSURE: 46058000 471.019 -159.737 306.601 -159.737 572.612 -368.125 306.601 -368.125 25.0903 GPRESSURE: 46058000 548.779 -233.698 276.426 -159.151 523.565 -348.726 361.736 -157.556 60.377 PRESSAVG: 46058000 17.1573 -62.5501 31.392 -62.5501 31.047 -32.9278 31.392 -32.9278 32.627 GPRESSAVG: 46058000 15.2555 -62.3764 30.5346 -62.0798 30.3234 -34.725 32.1947 -32.2842 33.7935 TIMING: 46058000 CPU: 68359.9, 0.00925969/step Wall: 68359.9, 0.00925969/step, 10.1394 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46058000 1942.9089 10498.6100 6844.2256 90.2238 -81483.2532 919.7637 0.0000 0.0000 24201.3970 -36986.1242 307.5545 -61187.5212 -36810.6510 309.6946 356.2405 377.5737 350863.5177 26.9438 26.4575 PRESSURE: 46058500 26.7964 0.927463 -76.8449 0.927463 251.174 218.98 -76.8449 218.98 -685.653 GPRESSURE: 46058500 74.5143 -181.746 -70.7046 -56.3878 316.836 111.753 -171.88 155.95 -709.305 PRESSAVG: 46058500 -20.7157 -75.0293 -33.8196 -75.0293 49.9757 24.9114 -33.8196 24.9114 14.2731 GPRESSAVG: 46058500 -20.0456 -76.3652 -31.4841 -76.0533 51.2513 26.4831 -36.3051 22.3979 13.7963 TIMING: 46058500 CPU: 68364.6, 0.00933498/step Wall: 68364.6, 0.00933498/step, 10.2205 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46058500 1899.8052 10447.1441 6863.4262 100.0071 -81337.6591 513.7683 0.0000 0.0000 24392.0201 -37121.4880 309.9770 -61513.5081 -36942.8947 309.8472 -135.8941 -105.9847 350740.5185 14.5110 15.0007 LDB: ============= START OF LOAD BALANCING ============== 68367 LDB: ============== END OF LOAD BALANCING =============== 68367 LDB: =============== DONE WITH MIGRATION ================ 68367 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68367.4 LDB: Largest compute 3084 load 0.043457 is 13.2% of average load 0.328206 LDB: Average compute 0.011217 is 3.4% of average load 0.328206 LDB: TIME 68367.4 LOAD: AVG 0.328206 MAX 0.362295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68367.4 LOAD: AVG 0.328206 MAX 0.362295 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68367.4 LOAD: AVG 0.328206 MAX 0.346029 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68367.4 LDB: =============== DONE WITH MIGRATION ================ 68367.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46059000 -247.573 -249.187 50.2073 -249.187 655.836 251.713 50.2073 251.713 -855.763 GPRESSURE: 46059000 -229.807 -131.959 28.5336 -255.737 714.602 298.645 70.5587 211.618 -818.154 PRESSAVG: 46059000 -56.7593 -42.1962 -47.0327 -42.1962 2.35047 29.0252 -47.0327 29.0252 -13.305 GPRESSAVG: 46059000 -57.1072 -42.4978 -46.9844 -41.7902 0.357586 28.8096 -47.6499 29.2332 -12.5294 TIMING: 46059000 CPU: 68369.2, 0.00928191/step Wall: 68369.2, 0.00928191/step, 10.1611 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46059000 1933.8278 10497.5618 6922.6196 86.7220 -81446.0391 692.6451 0.0000 0.0000 24540.5310 -36772.1317 311.8643 -61312.6628 -36588.7420 310.7367 -149.1666 -111.1196 350694.2874 -22.5713 -23.0930 PRESSURE: 46059500 -360.304 -89.4059 60.7904 -89.4059 -422.388 -257.539 60.7904 -257.539 374.062 GPRESSURE: 46059500 -289.892 -146.453 -10.1091 -21.3072 -246.128 -148.889 66.3938 -158.197 171.046 PRESSAVG: 46059500 -5.72179 -83.1302 -2.15892 -83.1302 5.8797 13.968 -2.15892 13.968 22.1329 GPRESSAVG: 46059500 -5.79428 -82.7256 -0.721787 -81.6942 6.4418 13.329 -2.29862 15.3229 20.2605 TIMING: 46059500 CPU: 68373.9, 0.00933532/step Wall: 68373.9, 0.00933532/step, 10.2183 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46059500 1896.5859 10409.4358 6900.7344 91.7512 -81502.9755 480.3981 0.0000 0.0000 24261.1890 -37462.8812 308.3143 -61724.0701 -37278.4030 309.8914 -136.2099 -121.6581 348443.1007 7.4303 6.9693 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 119.831 -35.8086 -269.48 -35.8086 -292.124 56.4778 -269.48 56.4778 -24.1308 GPRESSURE: 46060000 89.5255 -82.4267 -356.918 -83.8516 -272.601 -91.4133 -121.099 -20.3405 70.0367 PRESSAVG: 46060000 66.7282 -38.9756 5.0657 -38.9756 -89.3339 14.866 5.0657 14.866 13.0614 GPRESSAVG: 46060000 67.3156 -38.4286 4.07332 -40.9692 -88.5337 15.378 6.51942 14.4432 11.6225 TIMING: 46060000 CPU: 68378.6, 0.00938424/step Wall: 68378.6, 0.00938424/step, 10.2705 hours remaining, 3920.460938 MB of memory 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 1933.7371 10544.0835 6854.5157 79.7302 -81745.3188 658.6560 0.0000 0.0000 24443.1990 -37231.3973 310.6274 -61674.5963 -37050.9150 308.5636 -65.4744 -37.6796 348518.0529 -3.1814 -3.1985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46060000 LDB: ============= START OF LOAD BALANCING ============== 68381.9 LDB: ============== END OF LOAD BALANCING =============== 68381.9 LDB: =============== DONE WITH MIGRATION ================ 68381.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68382.3 LDB: Largest compute 3083 load 0.046195 is 14.1% of average load 0.328363 LDB: Average compute 0.011239 is 3.4% of average load 0.328363 LDB: TIME 68382.3 LOAD: AVG 0.328363 MAX 0.354572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68382.3 LOAD: AVG 0.328363 MAX 0.354572 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68382.3 LOAD: AVG 0.328363 MAX 0.345331 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68382.3 LDB: =============== DONE WITH MIGRATION ================ 68382.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46060500 -512.481 -15.2977 342.392 -15.2977 -91.1324 -90.2714 342.392 -90.2714 -595.83 GPRESSURE: 46060500 -397.88 130.908 365.747 0.915319 -71.0066 27.4449 307.828 -236.68 -670.201 PRESSAVG: 46060500 49.5742 -11.0593 4.53263 -11.0593 -51.8852 11.2805 4.53263 11.2805 14.261 GPRESSAVG: 46060500 49.7529 -9.9709 6.83008 -10.7726 -50.7767 11.3757 3.22011 10.6899 14.6417 TIMING: 46060500 CPU: 68383.2, 0.00930461/step Wall: 68383.2, 0.00930461/step, 10.1821 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46060500 1912.8515 10609.9857 6830.3375 92.7107 -81371.3486 311.9337 0.0000 0.0000 24485.5318 -37127.9978 311.1653 -61613.5296 -36942.5748 310.6442 -399.8145 -379.6961 350437.5508 3.9833 4.5393 PRESSURE: 46061000 87.0825 -126.039 -37.502 -126.039 -243.927 -125.778 -37.502 -125.778 447.559 GPRESSURE: 46061000 16.5598 -36.5758 -64.054 -63.0717 -49.2039 -137.726 44.605 -207.65 431.984 PRESSAVG: 46061000 26.3076 -42.4976 51.9373 -42.4976 10.1267 1.41661 51.9373 1.41661 -13.7813 GPRESSAVG: 46061000 25.1108 -42.8284 52.3355 -42.4438 9.22901 2.15175 52.3254 0.82796 -13.7327 TIMING: 46061000 CPU: 68387.8, 0.00927213/step Wall: 68387.8, 0.00927213/step, 10.1453 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46061000 1905.1521 10440.6673 6845.8504 92.4420 -81805.4771 840.2562 0.0000 0.0000 24342.8110 -37338.2979 309.3516 -61681.1090 -37154.8706 309.6713 96.9049 133.1134 349564.2790 7.5510 6.8691 PRESSURE: 46061500 63.1261 -243.716 48.0848 -243.716 24.8957 93.4148 48.0848 93.4148 509.128 GPRESSURE: 46061500 61.0529 -182.352 -82.335 -165.991 102.077 133.942 27.7013 -106.247 502.552 PRESSAVG: 46061500 26.5371 42.1217 -54.9217 42.1217 -1.62064 3.29935 -54.9217 3.29935 -5.26922 GPRESSAVG: 46061500 26.0857 40.1996 -54.7916 42.254 0.856609 4.99279 -55.6169 1.65784 -4.31438 TIMING: 46061500 CPU: 68392.5, 0.009362/step Wall: 68392.5, 0.009362/step, 10.2423 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46061500 1889.4065 10490.9812 6868.3415 76.9816 -81391.3052 556.2814 0.0000 0.0000 24267.5856 -37241.7274 308.3956 -61509.3130 -37058.1129 309.4594 199.0499 221.8939 350086.7738 6.5491 7.5427 LDB: ============= START OF LOAD BALANCING ============== 68396.8 LDB: ============== END OF LOAD BALANCING =============== 68396.8 LDB: =============== DONE WITH MIGRATION ================ 68396.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68397.2 LDB: Largest compute 3083 load 0.043535 is 13.2% of average load 0.329111 LDB: Average compute 0.011215 is 3.4% of average load 0.329111 LDB: TIME 68397.2 LOAD: AVG 0.329111 MAX 0.361357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68397.2 LOAD: AVG 0.329111 MAX 0.361357 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68397.2 LOAD: AVG 0.329111 MAX 0.346829 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68397.2 LDB: =============== DONE WITH MIGRATION ================ 68397.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46062000 -108.865 -139.084 88.9982 -139.084 -651.885 -41.1271 88.9982 -41.1271 -218.852 GPRESSURE: 46062000 37.2772 -211.418 101.314 -125.071 -637.394 17.7642 -4.40935 -60.7308 -286.815 PRESSAVG: 46062000 -24.1956 -36.1558 -2.1102 -36.1558 1.04517 -26.1078 -2.1102 -26.1078 -14.3506 GPRESSAVG: 46062000 -24.8503 -35.2179 -2.89967 -35.5245 -0.852932 -26.9742 0.204914 -27.5899 -13.0069 TIMING: 46062000 CPU: 68397.2, 0.00930366/step Wall: 68397.2, 0.00930366/step, 10.1772 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46062000 1945.7583 10568.5193 6863.1483 93.1986 -81542.4181 552.0505 0.0000 0.0000 24404.7182 -37115.0249 310.1383 -61519.7431 -36933.2247 310.2484 -326.5339 -295.6440 350641.9456 -12.5004 -12.9034 PRESSURE: 46062500 353.291 34.1187 -68.4389 34.1187 -84.4715 -91.2067 -68.4389 -91.2067 -128.386 GPRESSURE: 46062500 272.383 114.914 -212.355 74.5986 -124.624 -30.5224 -89.947 16.2507 47.6211 PRESSAVG: 46062500 98.0128 -36.9783 -28.0793 -36.9783 -27.6219 9.1752 -28.0793 9.1752 -0.724402 GPRESSAVG: 46062500 98.9464 -37.8622 -27.0695 -39.0581 -28.3097 10.546 -27.9845 10.677 -1.49443 TIMING: 46062500 CPU: 68401.8, 0.00931025/step Wall: 68401.8, 0.00931025/step, 10.1831 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46062500 1973.7422 10634.9831 6804.3621 99.2516 -81360.1878 412.2511 0.0000 0.0000 24394.1833 -37041.4144 310.0045 -61435.5977 -36873.7750 310.4007 46.8113 65.1267 349908.3413 23.2222 23.0474 PRESSURE: 46063000 -30.9671 -353.726 135.828 -353.726 364.718 0.200601 135.828 0.200601 180.756 GPRESSURE: 46063000 55.2105 -77.2704 18.8542 -258.229 303.632 -46.9908 28.128 -55.213 207.848 PRESSAVG: 46063000 31.4876 -22.0615 5.64638 -22.0615 22.8549 12.2102 5.64638 12.2102 -4.98961 GPRESSAVG: 46063000 27.7205 -23.1961 5.27236 -20.5778 22.8093 11.2747 5.84519 12.731 -3.41899 TIMING: 46063000 CPU: 68406.5, 0.00929819/step Wall: 68406.5, 0.00929819/step, 10.1686 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46063000 1945.2372 10496.0225 6844.5915 92.2749 -81461.9907 621.8601 0.0000 0.0000 24572.8261 -36889.1783 312.2747 -61462.0044 -36709.5677 311.9441 171.5022 188.8967 349367.9696 16.4510 15.7036 LDB: ============= START OF LOAD BALANCING ============== 68411.7 LDB: ============== END OF LOAD BALANCING =============== 68411.7 LDB: =============== DONE WITH MIGRATION ================ 68411.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68412.1 LDB: Largest compute 666 load 0.042185 is 12.8% of average load 0.329359 LDB: Average compute 0.011223 is 3.4% of average load 0.329359 LDB: TIME 68412.1 LOAD: AVG 0.329359 MAX 0.354457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68412.1 LOAD: AVG 0.329359 MAX 0.354457 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68412.1 LOAD: AVG 0.329359 MAX 0.347113 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68412.1 LDB: =============== DONE WITH MIGRATION ================ 68412.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46063500 -518.324 16.8781 -113.07 16.8781 20.6948 -21.6941 -113.07 -21.6941 -275.153 GPRESSURE: 46063500 -512.98 -76.0764 -87.4871 152.644 31.8497 98.9365 -130.013 -30.4075 -251.973 PRESSAVG: 46063500 24.7041 5.55747 42.7307 5.55747 -42.9384 15.0088 42.7307 15.0088 17.9546 GPRESSAVG: 46063500 24.8094 5.4041 41.1315 5.02284 -43.7422 16.5302 41.6557 12.2377 16.9781 TIMING: 46063500 CPU: 68411.1, 0.00927969/step Wall: 68411.1, 0.00927969/step, 10.1471 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46063500 1933.0252 10419.6846 6804.5749 79.6470 -81121.7964 520.4302 0.0000 0.0000 24385.9521 -36978.4824 309.8999 -61364.4346 -36794.4862 310.5058 -257.5939 -244.3676 351341.7238 -0.0932 -0.6516 PRESSURE: 46064000 -14.6209 325.087 -190.94 325.087 369.581 286.396 -190.94 286.396 762.609 GPRESSURE: 46064000 80.2402 179.381 -295.257 392.875 373.083 193.55 90.1882 191.092 739.342 PRESSAVG: 46064000 -13.137 21.0911 -32.9374 21.0911 34.6712 -39.0212 -32.9374 -39.0212 3.92303 GPRESSAVG: 46064000 -13.0523 21.4834 -33.1179 20.2895 33.3759 -40.4775 -31.8009 -37.2402 4.24049 TIMING: 46064000 CPU: 68415.7, 0.00923429/step Wall: 68415.7, 0.00923429/step, 10.0962 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46064000 1892.0386 10447.2034 6889.2956 88.6950 -81593.5625 828.9476 0.0000 0.0000 24498.8082 -36948.5740 311.3340 -61447.3822 -36770.4362 310.0257 372.5228 397.5552 350818.8086 8.4858 8.1880 PRESSURE: 46064500 -283.411 40.7196 -56.1003 40.7196 -531.63 57.795 -56.1003 57.795 347.736 GPRESSURE: 46064500 -210.257 92.5481 -114.345 165.127 -443.158 62.0568 -38.3009 149.273 225.276 PRESSAVG: 46064500 -49.3977 -6.19555 33.639 -6.19555 21.5088 -2.32136 33.639 -2.32136 -3.9134 GPRESSAVG: 46064500 -49.6437 -6.71805 35.8552 -6.71257 23.4272 -2.0882 33.5249 -2.60261 -4.09411 TIMING: 46064500 CPU: 68420.4, 0.0092654/step Wall: 68420.4, 0.0092654/step, 10.1289 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46064500 1898.1274 10539.0613 6895.8710 89.8914 -81353.8913 435.6081 0.0000 0.0000 24245.3697 -37249.9624 308.1133 -61495.3321 -37075.3079 308.9235 -155.7685 -142.7132 351498.4824 -10.6008 -10.1036 LDB: ============= START OF LOAD BALANCING ============== 68426.5 LDB: ============== END OF LOAD BALANCING =============== 68426.5 LDB: =============== DONE WITH MIGRATION ================ 68426.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68426.9 LDB: Largest compute 3083 load 0.041466 is 12.6% of average load 0.328670 LDB: Average compute 0.011217 is 3.4% of average load 0.328670 LDB: TIME 68426.9 LOAD: AVG 0.32867 MAX 0.362092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68426.9 LOAD: AVG 0.32867 MAX 0.362092 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68426.9 LOAD: AVG 0.32867 MAX 0.345721 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68426.9 LDB: =============== DONE WITH MIGRATION ================ 68426.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46065000 WRITING COORDINATES TO RESTART FILE AT STEP 46065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46065000 108.613 -402.232 152.233 -402.232 -23.3928 283.854 152.233 283.854 100.135 GPRESSURE: 46065000 -8.48464 -326.822 41.2066 -296.04 84.7624 225.966 200.2 180.091 153.821 PRESSAVG: 46065000 -23.129 -19.974 0.780796 -19.974 -21.6381 72.1601 0.780796 72.1601 17.6488 GPRESSAVG: 46065000 -22.351 -18.1448 -0.711801 -20.026 -23.138 72.0037 2.50141 71.6179 16.6899 TIMING: 46065000 CPU: 68425, 0.00933767/step Wall: 68425, 0.00933767/step, 10.2066 hours remaining, 3920.460938 MB of memory 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 1918.9397 10365.7419 6874.9069 105.0620 -81899.1085 813.1958 0.0000 0.0000 24489.5277 -37331.7346 311.2161 -61821.2622 -37147.2831 308.6926 61.7851 76.6996 350291.4759 -9.0394 -9.5997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46065000 PRESSURE: 46065500 964.57 -84.3483 -29.9644 -84.3483 623.65 230.111 -29.9644 230.111 692.748 GPRESSURE: 46065500 949.171 -76.7518 -20.3268 35.4131 619.429 288.574 147.782 325.512 698.534 PRESSAVG: 46065500 -8.41725 -4.98816 29.7471 -4.98816 42.9613 9.1171 29.7471 9.1171 -15.1456 GPRESSAVG: 46065500 -9.08755 -4.08508 28.7308 -6.11196 41.8776 11.1428 31.7156 9.1653 -15.3034 TIMING: 46065500 CPU: 68429.7, 0.00924332/step Wall: 68429.7, 0.00924332/step, 10.1022 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46065500 1865.7192 10468.7433 6863.4451 83.7074 -81739.6952 909.2024 0.0000 0.0000 24498.3818 -37050.4959 311.3286 -61548.8778 -36879.3022 309.2645 760.3228 755.7116 349437.0987 6.4662 5.8289 PRESSURE: 46066000 -361.207 46.0901 51.4563 46.0901 401.347 -246.708 51.4563 -246.708 172.661 GPRESSURE: 46066000 -529.314 76.0223 21.65 -220.219 586.676 -225.396 91.7942 -301.025 182.673 PRESSAVG: 46066000 -7.58575 30.3245 -21.1385 30.3245 -5.25836 11.6084 -21.1385 11.6084 36.2352 GPRESSAVG: 46066000 -7.27523 31.9974 -20.0533 30.0094 -4.64145 10.8032 -22.126 11.9744 35.1544 TIMING: 46066000 CPU: 68434.3, 0.00923842/step Wall: 68434.3, 0.00923842/step, 10.0955 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46066000 1889.7357 10543.2845 6877.1499 73.5773 -81522.5571 589.9098 0.0000 0.0000 24308.2936 -37240.6063 308.9130 -61548.8999 -37074.1949 309.1687 70.9338 80.0115 349588.1220 7.7970 7.7459 PRESSURE: 46066500 552.477 -110.446 -107.176 -110.446 708.201 196.537 -107.176 196.537 -148.245 GPRESSURE: 46066500 590.123 47.8085 -17.2326 -152.092 702.862 247.12 88.1811 157.427 -88.2589 PRESSAVG: 46066500 73.9666 73.9392 21.5678 73.9392 -54.6821 -16.0493 21.5678 -16.0493 -50.0933 GPRESSAVG: 46066500 75.2601 72.886 20.8414 73.993 -54.955 -14.8869 22.7235 -16.8674 -50.0347 TIMING: 46066500 CPU: 68438.9, 0.00923065/step Wall: 68438.9, 0.00923065/step, 10.0858 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46066500 1897.0385 10342.1372 6847.2506 79.2877 -81505.5076 796.7755 0.0000 0.0000 24377.0321 -37165.9860 309.7865 -61543.0181 -36995.5991 309.2575 370.8107 401.5754 349174.0142 -10.2696 -9.9099 LDB: ============= START OF LOAD BALANCING ============== 68441.4 LDB: ============== END OF LOAD BALANCING =============== 68441.4 LDB: =============== DONE WITH MIGRATION ================ 68441.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68441.7 LDB: Largest compute 3084 load 0.044260 is 13.4% of average load 0.329655 LDB: Average compute 0.011252 is 3.4% of average load 0.329655 LDB: TIME 68441.7 LOAD: AVG 0.329655 MAX 0.359474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68441.7 LOAD: AVG 0.329655 MAX 0.359474 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68441.7 LOAD: AVG 0.329655 MAX 0.347107 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68441.7 LDB: =============== DONE WITH MIGRATION ================ 68441.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46067000 318.531 -35.5328 51.0257 -35.5328 120.398 118.046 51.0257 118.046 107.293 GPRESSURE: 46067000 358.806 -15.1338 116.617 -91.752 212.7 203.175 -12.8191 -35.1191 60.4629 PRESSAVG: 46067000 -29.1713 -7.64322 1.03109 -7.64322 40.1327 75.4092 1.03109 75.4092 -5.00085 GPRESSAVG: 46067000 -28.9163 -9.45045 0.815491 -6.91254 42.7161 73.6253 -0.767975 75.5424 -5.05737 TIMING: 46067000 CPU: 68443.5, 0.00923751/step Wall: 68443.5, 0.00923751/step, 10.092 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46067000 1956.2471 10472.8722 6858.5528 76.3556 -81676.8075 853.2942 0.0000 0.0000 24586.0196 -36873.4660 312.4423 -61459.4856 -36699.7448 310.0535 182.0741 210.6560 350574.3592 1.9868 2.9141 PRESSURE: 46067500 370.462 -110.226 -35.8909 -110.226 -350.105 403.607 -35.8909 403.607 -485.466 GPRESSURE: 46067500 357.699 -168.963 140.337 38.0512 -342.739 345.782 40.2398 210.063 -431.463 PRESSAVG: 46067500 24.9229 -18.5164 26.4757 -18.5164 -19.8347 80.932 26.4757 80.932 -39.6368 GPRESSAVG: 46067500 23.9801 -18.525 27.8942 -17.6265 -21.1793 82.9496 26.7362 79.5956 -40.0053 TIMING: 46067500 CPU: 68448.1, 0.00920395/step Wall: 68448.1, 0.00920395/step, 10.054 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46067500 1921.2720 10422.3193 6868.6305 98.3573 -81379.2449 652.7665 0.0000 0.0000 24357.1915 -37058.7078 309.5344 -61415.8993 -36878.5253 310.8326 -155.0364 -138.8345 351686.6868 -11.5162 -12.4015 PRESSURE: 46068000 -325.762 139.652 319.241 139.652 -292.091 352.508 319.241 352.508 -397.842 GPRESSURE: 46068000 -226.913 97.6503 357.016 105.912 -293.324 288.307 157.128 222.54 -440.541 PRESSAVG: 46068000 33.7626 -79.4731 74.7657 -79.4731 -3.607 49.9725 74.7657 49.9725 -26.883 GPRESSAVG: 46068000 33.5563 -79.7064 72.5962 -78.7554 -3.5897 50.0217 75.4455 51.1203 -26.35 TIMING: 46068000 CPU: 68452.8, 0.00932829/step Wall: 68452.8, 0.00932829/step, 10.1886 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46068000 1915.6293 10496.9652 6820.1438 107.8997 -81479.3148 617.9158 0.0000 0.0000 24501.1685 -37019.5926 311.3640 -61520.7611 -36843.4860 310.4278 -338.5647 -320.2593 349490.5413 1.0909 1.2055 LDB: ============= START OF LOAD BALANCING ============== 68456.2 LDB: ============== END OF LOAD BALANCING =============== 68456.2 LDB: =============== DONE WITH MIGRATION ================ 68456.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68456.6 LDB: Largest compute 3084 load 0.044718 is 13.6% of average load 0.329326 LDB: Average compute 0.011233 is 3.4% of average load 0.329326 LDB: TIME 68456.6 LOAD: AVG 0.329326 MAX 0.367644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68456.6 LOAD: AVG 0.329326 MAX 0.367644 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68456.6 LOAD: AVG 0.329326 MAX 0.347134 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68456.6 LDB: =============== DONE WITH MIGRATION ================ 68456.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46068500 442.436 -197.767 -0.304536 -197.767 -1.20816 495.273 -0.304536 495.273 -338.537 GPRESSURE: 46068500 333.392 -105.675 -46.4374 -163.951 151.456 435.173 -18.2909 283.704 -334.007 PRESSAVG: 46068500 62.0633 -54.4664 20.5054 -54.4664 -22.8441 29.7304 20.5054 29.7304 -32.3952 GPRESSAVG: 46068500 62.5494 -52.3768 23.245 -56.2518 -22.9149 29.3022 18.3239 28.6245 -32.2864 TIMING: 46068500 CPU: 68457.4, 0.00932588/step Wall: 68457.4, 0.00932588/step, 10.1846 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46068500 1861.4704 10560.1989 6823.4238 84.2946 -81547.5263 718.3673 0.0000 0.0000 24504.1911 -36995.5802 311.4024 -61499.7713 -36812.8856 311.7150 34.2305 50.2807 350372.4911 2.2747 2.4494 PRESSURE: 46069000 41.1974 -258.36 274.952 -258.36 -219.906 172.477 274.952 172.477 88.2121 GPRESSURE: 46069000 95.981 -202.571 346.164 -346.5 -241.309 264.187 276.24 58.9712 85.7538 PRESSAVG: 46069000 58.2398 -31.8224 10.7836 -31.8224 -33.9861 28.9052 10.7836 28.9052 14.0162 GPRESSAVG: 46069000 59.5792 -31.0908 9.97947 -31.7966 -33.987 30.2798 10.2096 28.2697 14.1856 TIMING: 46069000 CPU: 68462.1, 0.00927205/step Wall: 68462.1, 0.00927205/step, 10.1246 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46069000 1964.5221 10462.4822 6893.3305 87.8102 -81372.2318 579.6081 0.0000 0.0000 24464.1048 -36920.3738 310.8930 -61384.4786 -36737.4533 310.3994 -30.1656 -19.8582 350569.2233 12.7567 13.2593 PRESSURE: 46069500 -478.802 12.4829 -376.716 12.4829 -203.154 -186.823 -376.716 -186.823 -269.768 GPRESSURE: 46069500 -440.734 -73.8698 -256.159 -8.30331 -80.4775 13.2827 -227.964 -48.6245 -341.815 PRESSAVG: 46069500 70.1399 -23.5095 -32.7667 -23.5095 -39.6775 32.6351 -32.7667 32.6351 -22.9863 GPRESSAVG: 46069500 70.9079 -25.6466 -31.493 -23.0653 -39.4375 33.0085 -31.0763 33.6831 -21.765 TIMING: 46069500 CPU: 68466.7, 0.00922636/step Wall: 68466.7, 0.00922636/step, 10.0734 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46069500 1968.3371 10431.8743 6934.9959 82.9799 -81408.1310 482.2434 0.0000 0.0000 24598.1146 -36909.5859 312.5960 -61507.7005 -36733.5303 310.8445 -317.2414 -287.6757 350177.9141 2.4920 3.2351 LDB: ============= START OF LOAD BALANCING ============== 68471 LDB: ============== END OF LOAD BALANCING =============== 68471 LDB: =============== DONE WITH MIGRATION ================ 68471 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68471.4 LDB: Largest compute 3083 load 0.042745 is 12.9% of average load 0.330117 LDB: Average compute 0.011225 is 3.4% of average load 0.330117 LDB: TIME 68471.4 LOAD: AVG 0.330117 MAX 0.355565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68471.4 LOAD: AVG 0.330117 MAX 0.355565 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68471.4 LOAD: AVG 0.330117 MAX 0.347754 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68471.4 LDB: =============== DONE WITH MIGRATION ================ 68471.4 Info: useSync: 1 useProxySync: 0 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 -172.091 -170.105 23.1342 -170.105 363.55 -75.5398 23.1342 -75.5398 95.2843 GPRESSURE: 46070000 -102.849 -162.939 141.407 -130.69 269.057 -84.577 120.382 62.9677 209.339 PRESSAVG: 46070000 -61.4388 10.2924 15.9118 10.2924 48.2238 -31.4369 15.9118 -31.4369 -27.8551 GPRESSAVG: 46070000 -62.753 11.646 15.1195 10.62 49.1867 -32.2347 18.1955 -30.7177 -28.6764 TIMING: 46070000 CPU: 68471.4, 0.00933379/step Wall: 68471.4, 0.00933379/step, 10.1894 hours remaining, 3920.460938 MB of memory 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 1860.0879 10504.4896 6949.0270 96.2822 -81327.1932 627.2562 0.0000 0.0000 24373.1614 -36916.8888 309.7373 -61290.0502 -36740.2187 311.4548 95.5811 125.1822 348828.9563 -13.6900 -14.0809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46070000 PRESSURE: 46070500 384.262 -118.634 -137.001 -118.634 156.282 -311.071 -137.001 -311.071 561.015 GPRESSURE: 46070500 362.986 -98.1034 -68.6012 -210.911 306.053 -348.622 -23.1185 -322.354 513.77 PRESSAVG: 46070500 -12.4013 14.5986 47.7961 14.5986 55.9867 1.50371 47.7961 1.50371 0.76042 GPRESSAVG: 46070500 -15.3041 14.6264 47.3608 13.7941 56.8244 2.42718 48.3412 2.45467 -0.709587 TIMING: 46070500 CPU: 68476, 0.0092181/step Wall: 68476, 0.0092181/step, 10.0618 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46070500 1865.6702 10513.7420 6861.1300 87.9035 -81469.3442 724.7733 0.0000 0.0000 24294.8181 -37121.3070 308.7417 -61416.1252 -36937.7151 310.3674 367.1862 394.2698 350212.6327 14.7819 13.6036 PRESSURE: 46071000 317.784 63.6272 -243.041 63.6272 56.0697 -315.21 -243.041 -315.21 129.535 GPRESSURE: 46071000 300.803 209.353 -120.193 258.446 113.23 -374.132 -210.82 -158.999 180.186 PRESSAVG: 46071000 -17.0536 77.7658 -51.6967 77.7658 -4.56846 -21.7938 -51.6967 -21.7938 -19.9025 GPRESSAVG: 46071000 -14.835 76.8403 -51.7304 76.9987 -4.89317 -22.377 -51.4331 -19.629 -21.2549 TIMING: 46071000 CPU: 68480.6, 0.00924468/step Wall: 68480.6, 0.00924468/step, 10.0895 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46071000 1888.2626 10343.0366 6912.4878 86.4534 -81300.1048 521.6956 0.0000 0.0000 24339.9191 -37208.2496 309.3149 -61548.1687 -37020.4021 309.4521 167.7963 198.0729 350171.3876 -13.8415 -13.6610 LDB: ============= START OF LOAD BALANCING ============== 68485.8 LDB: ============== END OF LOAD BALANCING =============== 68485.8 LDB: =============== DONE WITH MIGRATION ================ 68485.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68486.2 LDB: Largest compute 3083 load 0.043304 is 13.1% of average load 0.329559 LDB: Average compute 0.011251 is 3.4% of average load 0.329559 LDB: TIME 68486.2 LOAD: AVG 0.329559 MAX 0.353679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68486.2 LOAD: AVG 0.329559 MAX 0.353679 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68486.2 LOAD: AVG 0.329559 MAX 0.34681 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68486.2 LDB: =============== DONE WITH MIGRATION ================ 68486.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46071500 -406.363 -167.753 -2.10891 -167.753 111.689 -323.087 -2.10891 -323.087 -328.58 GPRESSURE: 46071500 -450.41 1.08233 130.251 -205.52 142.688 -310.119 -98.7536 -243.048 -265.176 PRESSAVG: 46071500 -90.2552 51.8566 23.3763 51.8566 52.7379 -30.0336 23.3763 -30.0336 -4.49139 GPRESSAVG: 46071500 -89.8852 52.9194 23.3767 50.8587 51.1849 -29.6917 20.0486 -31.5473 -3.45727 TIMING: 46071500 CPU: 68485.2, 0.00923734/step Wall: 68485.2, 0.00923734/step, 10.0803 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46071500 1915.1412 10290.7665 6911.4933 87.5511 -81213.6063 419.6945 0.0000 0.0000 24275.2550 -37313.7048 308.4931 -61588.9598 -37133.6475 309.1871 -207.7514 -190.9656 349945.8201 -14.0029 -14.0525 PRESSURE: 46072000 -398.206 129.472 -199.505 129.472 210.804 -95.4107 -199.505 -95.4107 471.403 GPRESSURE: 46072000 -302.811 135.853 -143.547 320.551 138.103 -111.605 -124.707 41.2428 479.286 PRESSAVG: 46072000 -51.212 -6.27523 -33.7909 -6.27523 -2.68741 3.44502 -33.7909 3.44502 15.8192 GPRESSAVG: 46072000 -52.0159 -7.77053 -33.4268 -5.25551 -1.64002 4.06438 -33.7148 2.78301 17.3124 TIMING: 46072000 CPU: 68489.8, 0.00920985/step Wall: 68489.8, 0.00920985/step, 10.049 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46072000 1922.3715 10495.6973 6881.8707 92.1130 -81088.2099 357.9820 0.0000 0.0000 24317.8631 -37020.3124 309.0346 -61338.1755 -36847.3866 309.0068 94.6669 104.8595 349975.3833 -12.6934 -12.1145 PRESSURE: 46072500 458.649 -115.317 -153.561 -115.317 -212.845 197.933 -153.561 197.933 -584.111 GPRESSURE: 46072500 454.726 -75.1664 -212.224 -210.617 -132.405 240.733 0.283116 124.473 -616.461 PRESSAVG: 46072500 -73.657 5.73304 20.0071 5.73304 86.6486 42.1967 20.0071 42.1967 4.44394 GPRESSAVG: 46072500 -73.3638 5.82056 19.4619 4.4032 87.9298 43.2683 20.6511 41.7638 2.6997 TIMING: 46072500 CPU: 68494.4, 0.00921562/step Wall: 68494.4, 0.00921561/step, 10.054 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46072500 1916.1119 10466.2130 6918.9573 81.2182 -81093.4265 634.6993 0.0000 0.0000 24366.2622 -36709.9646 309.6496 -61076.2268 -36532.3557 311.3715 -112.7692 -98.0466 351241.5876 5.8118 5.7552 LDB: ============= START OF LOAD BALANCING ============== 68500.6 LDB: ============== END OF LOAD BALANCING =============== 68500.6 LDB: =============== DONE WITH MIGRATION ================ 68500.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68500.9 LDB: Largest compute 3083 load 0.046575 is 14.2% of average load 0.327834 LDB: Average compute 0.011196 is 3.4% of average load 0.327834 LDB: TIME 68500.9 LOAD: AVG 0.327834 MAX 0.35204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68500.9 LOAD: AVG 0.327834 MAX 0.35204 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68501 LOAD: AVG 0.327834 MAX 0.345646 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68501 LDB: =============== DONE WITH MIGRATION ================ 68501 Info: useSync: 1 useProxySync: 0 PRESSURE: 46073000 219.195 14.6025 141.193 14.6025 520.546 -392.913 141.193 -392.913 504.979 GPRESSURE: 46073000 385.833 92.7837 203.339 -181.786 459.952 -238.453 281.401 -494.393 477.908 PRESSAVG: 46073000 -41.8887 78.4255 9.20849 78.4255 36.4878 -64.8358 9.20849 -64.8358 2.5215 GPRESSAVG: 46073000 -41.2522 78.0486 7.81421 77.8604 36.1713 -61.8644 8.43929 -65.8881 1.64771 TIMING: 46073000 CPU: 68499, 0.00925473/step Wall: 68499, 0.00925473/step, 10.0954 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46073000 1899.1272 10444.5282 6906.6021 107.3793 -81432.3024 744.6094 0.0000 0.0000 24665.4658 -36664.5904 313.4519 -61330.0562 -36482.4617 311.5427 414.9064 441.2313 350050.2507 -0.9598 -1.1444 PRESSURE: 46073500 39.1182 -43.2837 73.8228 -43.2837 -148.356 143.706 73.8228 143.706 -317.681 GPRESSURE: 46073500 -52.3184 31.3171 16.1744 9.19408 -56.5102 99.9658 -13.4081 -1.75483 -348.987 PRESSAVG: 46073500 -43.3395 6.19059 27.9419 6.19059 -7.15349 -18.1597 27.9419 -18.1597 50.5151 GPRESSAVG: 46073500 -43.4749 6.81933 28.3526 5.24746 -7.3041 -18.7578 26.8448 -18.7396 50.051 TIMING: 46073500 CPU: 68503.7, 0.00922031/step Wall: 68503.7, 0.00922031/step, 10.0565 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46073500 1967.4680 10411.8238 6857.8600 91.4325 -81296.2941 446.6172 0.0000 0.0000 24475.6353 -37045.4574 311.0396 -61521.0927 -36873.2187 311.5139 -142.3064 -152.6052 350129.4123 0.0074 -0.2427 PRESSURE: 46074000 298.928 -201.689 106.215 -201.689 86.0023 235.394 106.215 235.394 -514.995 GPRESSURE: 46074000 399.337 -223.264 131.119 -93.1402 -52.6128 165.97 162.899 146.704 -416.519 PRESSAVG: 46074000 -39.9492 71.1732 49.9176 71.1732 69.1484 27.374 49.9176 27.374 -11.6646 GPRESSAVG: 46074000 -40.0914 68.8886 49.4915 72.1562 70.0661 28.0967 50.8463 27.5621 -11.1412 TIMING: 46074000 CPU: 68508.3, 0.00925201/step Wall: 68508.3, 0.00925201/step, 10.0898 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46074000 1904.4815 10459.3798 6887.7395 96.4619 -81461.8479 570.6697 0.0000 0.0000 24429.7832 -37113.3322 310.4569 -61543.1155 -36924.0430 310.4732 -43.3547 -23.2650 348892.4355 5.8449 6.2778 PRESSURE: 46074500 414.175 -65.5187 -110.292 -65.5187 436.356 -39.041 -110.292 -39.041 537.161 GPRESSURE: 46074500 499.536 -37.6101 -162.78 -113.872 464.595 22.1347 -60.0612 46.5211 493.29 PRESSAVG: 46074500 -21.7427 7.55493 8.1008 7.55493 17.0121 36.0236 8.1008 36.0236 21.2271 GPRESSAVG: 46074500 -20.4466 9.3834 8.53545 6.42183 18.7035 33.9523 7.76459 37.0974 20.9254 TIMING: 46074500 CPU: 68512.9, 0.00924298/step Wall: 68512.9, 0.00924298/step, 10.0787 hours remaining, 3920.460938 MB of memory in use. ENERGY: 46074500 1879.3917 10522.3237 6853.8319 81.4277 -81708.2587 883.1462 0.0000 0.0000 24590.8784 -36897.2592 312.5041 -61488.1376 -36716.1953 311.2315 462.5641 485.8070 349590.1115 5.4988 6.3941 LDB: ============= START OF LOAD BALANCING ============== 68515.4 LDB: ============== END OF LOAD BALANCING =============== 68515.4 LDB: =============== DONE WITH MIGRATION ================ 68515.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68515.7 LDB: Largest compute 3084 load 0.049967 is 15.2% of average load 0.329746 LDB: Average compute 0.011238 is 3.4% of average load 0.329746 LDB: TIME 68515.7 LOAD: AVG 0.329746 MAX 0.366814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3920.46 MB LDB: TIME 68515.8 LOAD: AVG 0.329746 MAX 0.366814 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: TIME 68515.8 LOAD: AVG 0.329746 MAX 0.347641 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3920.46 MB LDB: ============== END OF LOAD BALANCING =============== 68515.8 LDB: =============== DONE WITH MIGRATION ================ 68515.8 Info: useSync: 1 useProxySync: 0 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 751.362 -137.428 -154.114 -137.428 412.595 99.6778 -154.114 99.6778 -531.73 GPRESSURE: 46075000 814.408 -0.391776 -24.2145 19.5853 396.434 70.3632 -358.14 74.9258 -577.1 PRESSAVG: 46075000 -13.8658 -16.8054 -6.24629 -16.8054 45.6869 26.3734 -6.24629 26.3734 15.1528 GPRESSAVG: 46075000 -14.1664 -15.9449 -5.56217 -14.6749 45.5067 26.027 -6.22905 26.845 14.2156 TIMING: 46075000 CPU: 68517.6, 0.00929608/step Wall: 68517.6, 0.00929608/step, 10.1353 hours remaining, 3926.460938 MB of memory 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 1893.9836 10595.1669 6870.6880 83.5697 -81310.8592 482.3908 0.0000 0.0000 24614.2795 -36770.7808 312.8015 -61385.0603 -36597.9507 311.6958 210.7425 211.2470 349022.9101 15.6579 15.1853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46075000 PRESSURE: 46075500 -505.905 -133.961 118.454 -133.961 -309.204 -86.1353 118.454 -86.1353 335.127 GPRESSURE: 46075500 -524.784 -230.08 97.3882 -68.9063 -313.175 -123.678 -59.4621 136.77 438.543 PRESSAVG: 46075500 -92.1571 -15.5021 81.4019 -15.5021 28.1608 2.0811 81.4019 2.0811 18.6779 GPRESSAVG: 46075500 -92.8367 -14.4419 82.1307 -14.3373 31.3445 2.15857 81.8033 4.39498 17.1649 TIMING: 46075500 CPU: 68522.2, 0.00923152/step Wall: 68522.2, 0.00923152/step, 10.0636 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46075500 1892.0747 10428.3198 6912.0296 94.0329 -81441.7817 696.0342 0.0000 0.0000 24432.9940 -36986.2967 310.4977 -61419.2906 -36814.5729 310.7461 -159.9939 -133.1385 350503.3558 -15.1061 -14.7758 PRESSURE: 46076000 -147.443 424.29 202.019 424.29 -577.537 -15.9862 202.019 -15.9862 -152.953 GPRESSURE: 46076000 -137.471 388.884 316.396 465.181 -489.418 -31.779 164.594 61.5048 -106.451 PRESSAVG: 46076000 -24.8888 -9.08718 42.9687 -9.08718 35.9901 29.3668 42.9687 29.3668 4.73143 GPRESSAVG: 46076000 -25.0168 -7.85615 43.5567 -10.1315 37.0634 29.728 42.3009 27.7078 4.84591 TIMING: 46076000 CPU: 68526.8, 0.00923279/step Wall: 68526.8, 0.00923279/step, 10.0637 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46076000 1827.5495 10441.4104 6880.3396 90.6038 -81439.0170 749.5975 0.0000 0.0000 24459.3826 -36990.1336 310.8330 -61449.5162 -36817.9551 310.3478 -292.6444 -244.4465 350532.6614 5.2776 5.6308 LDB: ============= START OF LOAD BALANCING ============== 68530.2 LDB: ============== END OF LOAD BALANCING =============== 68530.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68530.2 LDB: ============= START OF LOAD BALANCING ============== 68530.5 LDB: Largest compute 3083 load 0.044057 is 13.4% of average load 0.327963 LDB: Average compute 0.011220 is 3.4% of average load 0.327963 LDB: TIME 68530.5 LOAD: AVG 0.327963 MAX 0.349981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68530.5 LOAD: AVG 0.327963 MAX 0.349981 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68530.5 LOAD: AVG 0.327963 MAX 0.345416 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68530.5 LDB: =============== DONE WITH MIGRATION ================ 68530.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46076500 19.2813 -155.113 198 -155.113 222.142 -69.406 198 -69.406 3.40648 GPRESSURE: 46076500 137.382 -402.887 345.221 -219.854 248.748 -117.439 249.215 -226.13 -91.9822 PRESSAVG: 46076500 -36.7566 -48.3303 2.67461 -48.3303 39.7792 48.1086 2.67461 48.1086 -13.6245 GPRESSAVG: 46076500 -37.0316 -49.0533 2.17474 -47.2094 39.9945 47.6865 2.51198 48.469 -14.331 TIMING: 46076500 CPU: 68531.4, 0.00925957/step Wall: 68531.4, 0.00925957/step, 10.0917 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46076500 1904.9834 10373.3445 6909.9265 72.9376 -81584.9608 614.8622 0.0000 0.0000 24389.2695 -37319.6372 309.9420 -61708.9067 -37142.6924 310.0320 81.6099 98.0495 349732.9998 -3.5340 -3.7894 PRESSURE: 46077000 -342.274 294.093 -286.099 294.093 -194.17 5.49523 -286.099 5.49523 465.728 GPRESSURE: 46077000 -287.311 278.073 -258.412 368.546 -201.088 108.82 -33.8657 -1.57183 458.721 PRESSAVG: 46077000 -31.4523 -35.6625 -16.1001 -35.6625 46.9476 31.2752 -16.1001 31.2752 -6.95055 GPRESSAVG: 46077000 -31.5122 -34.2031 -16.6292 -35.4885 46.6152 31.8289 -15.3348 33.5329 -6.21781 TIMING: 46077000 CPU: 68536, 0.00924274/step Wall: 68536, 0.00924274/step, 10.072 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46077000 1889.2472 10446.6229 6875.2548 96.6842 -81572.1425 670.4005 0.0000 0.0000 24524.4004 -37069.5325 311.6593 -61593.9328 -36885.7249 310.0359 -23.5719 -9.8930 351107.4477 2.8483 2.9617 PRESSURE: 46077500 -404.845 19.0673 32.5769 19.0673 -284.339 252.391 32.5769 252.391 -5.57566 GPRESSURE: 46077500 -248.617 74.2751 101.029 195.613 -422.251 257.005 -124.33 175.884 23.8368 PRESSAVG: 46077500 -47.8091 -64.6332 -33.7537 -64.6332 65.5947 26.0793 -33.7537 26.0793 64.9011 GPRESSAVG: 46077500 -48.8012 -65.367 -33.1959 -62.887 65.8496 25.2568 -33.2713 25.2205 63.1898 TIMING: 46077500 CPU: 68540.7, 0.00924102/step Wall: 68540.7, 0.00924102/step, 10.0689 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46077500 1950.6778 10479.7629 6894.6706 103.4188 -81164.2661 428.5519 0.0000 0.0000 24530.0738 -36777.1103 311.7314 -61307.1841 -36596.9663 311.9829 -231.5868 -215.6771 350684.9052 27.5622 26.7461 LDB: ============= START OF LOAD BALANCING ============== 68545 LDB: ============== END OF LOAD BALANCING =============== 68545 LDB: =============== DONE WITH MIGRATION ================ 68545 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68545.4 LDB: Largest compute 3083 load 0.044069 is 13.4% of average load 0.328583 LDB: Average compute 0.011258 is 3.4% of average load 0.328583 LDB: TIME 68545.4 LOAD: AVG 0.328583 MAX 0.366291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68545.4 LOAD: AVG 0.328583 MAX 0.366291 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68545.4 LOAD: AVG 0.328583 MAX 0.346271 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68545.4 LDB: =============== DONE WITH MIGRATION ================ 68545.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46078000 93.8866 10.4233 46.2023 10.4233 80.4979 -293.995 46.2023 -293.995 449.482 GPRESSURE: 46078000 184.242 -44.7927 -22.8259 17.7942 129.433 -272.807 -106.592 -328.741 349.43 PRESSAVG: 46078000 -63.4578 -5.82338 -7.78957 -5.82338 81.3852 -13.6753 -7.78957 -13.6753 -4.14177 GPRESSAVG: 46078000 -63.7484 -5.64359 -6.97443 -7.718 81.5389 -14.1491 -7.03704 -12.647 -3.58568 TIMING: 46078000 CPU: 68545.3, 0.00929826/step Wall: 68545.3, 0.00929826/step, 10.1299 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46078000 1883.2784 10513.7616 6834.8869 91.2958 -81483.4089 795.7395 0.0000 0.0000 24483.2651 -36881.1815 311.1365 -61364.4466 -36692.9717 311.2407 207.9556 221.0348 350062.5616 4.5952 4.7350 PRESSURE: 46078500 -175.676 -385.14 -23.6258 -385.14 267.444 -237.982 -23.6258 -237.982 314.523 GPRESSURE: 46078500 -160.04 -375.776 108.756 -193.867 317.204 -338.309 80.1927 -184.334 273.141 PRESSAVG: 46078500 19.9434 -36.9219 12.6179 -36.9219 -1.10448 -3.63624 12.6179 -3.63624 57.0716 GPRESSAVG: 46078500 19.1785 -37.8723 12.8518 -37.0995 0.0742378 -3.93126 12.1278 -1.84935 56.7086 TIMING: 46078500 CPU: 68549.9, 0.0092406/step Wall: 68549.9, 0.0092406/step, 10.0658 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46078500 1883.6508 10419.3330 6941.4244 94.7262 -81340.7574 560.0560 0.0000 0.0000 24278.9389 -37162.6281 308.5399 -61441.5670 -36989.8072 310.6891 135.4306 143.4351 350495.0551 25.3035 25.3204 PRESSURE: 46079000 -183.769 -7.58256 -67.5595 -7.58256 35.6543 -243.561 -67.5595 -243.561 -398.598 GPRESSURE: 46079000 -64.0098 36.3437 -95.6698 76.4424 112.845 -285.315 -1.68596 -201.308 -501.769 PRESSAVG: 46079000 -86.7024 -46.5306 -52.3964 -46.5306 2.31469 25.4243 -52.3964 25.4243 6.62737 GPRESSAVG: 46079000 -86.8795 -47.5437 -55.7736 -47.8094 2.4612 24.5379 -51.2891 24.8763 5.89926 TIMING: 46079000 CPU: 68554.6, 0.00928842/step Wall: 68554.6, 0.00928842/step, 10.1166 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46079000 1865.2379 10447.1603 6861.4627 98.3068 -81397.9931 636.8413 0.0000 0.0000 24605.6672 -36883.3168 312.6920 -61488.9840 -36693.8167 311.0457 -182.2375 -150.9781 349692.0205 -25.9201 -26.1730 LDB: ============= START OF LOAD BALANCING ============== 68559.8 LDB: ============== END OF LOAD BALANCING =============== 68559.8 LDB: =============== DONE WITH MIGRATION ================ 68559.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68560.2 LDB: Largest compute 454 load 0.044356 is 13.5% of average load 0.329253 LDB: Average compute 0.011259 is 3.4% of average load 0.329253 LDB: TIME 68560.2 LOAD: AVG 0.329253 MAX 0.35373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68560.2 LOAD: AVG 0.329253 MAX 0.35373 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68560.2 LOAD: AVG 0.329253 MAX 0.346756 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68560.2 LDB: =============== DONE WITH MIGRATION ================ 68560.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46079500 -501.31 -148.193 211.607 -148.193 -271.123 23.2459 211.607 23.2459 -399.769 GPRESSURE: 46079500 -385.906 -299.434 367.346 -16.2608 -222.34 48.1354 174.387 -43.2252 -458.171 PRESSAVG: 46079500 3.28356 -29.9527 24.2634 -29.9527 -18.741 -3.42317 24.2634 -3.42317 -10.8059 GPRESSAVG: 46079500 2.88491 -32.398 26.4226 -28.8069 -18.3552 -2.47328 23.6607 -5.74142 -11.8753 TIMING: 46079500 CPU: 68559.2, 0.00923061/step Wall: 68559.2, 0.00923061/step, 10.0524 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46079500 1887.1532 10514.2615 6869.6269 81.0779 -81184.2055 501.9124 0.0000 0.0000 24511.3632 -36818.8104 311.4936 -61330.1736 -36643.9359 311.2059 -390.7337 -355.4725 351153.2968 -8.7545 -9.1152 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 -343.346 -113.109 187.913 -113.109 156.053 -32.8824 187.913 -32.8824 574.043 GPRESSURE: 46080000 -433.711 -93.2432 154.754 163.515 142.223 19.1041 286.019 -36.8803 745.641 PRESSAVG: 46080000 42.3088 -55.4279 17.8404 -55.4279 -30.6519 9.66775 17.8404 9.66775 12.417 GPRESSAVG: 46080000 43.099 -56.735 17.193 -54.2028 -29.4354 10.6574 16.8652 9.17083 12.0125 TIMING: 46080000 CPU: 68563.8, 0.00926417/step Wall: 68563.8, 0.00926417/step, 10.0876 hours remaining, 3926.460938 MB of memory 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 1909.0934 10496.8887 6914.8775 92.6809 -81274.5182 663.1958 0.0000 0.0000 24780.6121 -36417.1699 314.9152 -61197.7820 -36226.4911 311.8067 128.9165 151.3844 351035.6106 8.0246 8.5587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46080000 PRESSURE: 46080500 79.4831 173.884 46.9378 173.884 -373.452 152.94 46.9378 152.94 -424.135 GPRESSURE: 46080500 130.599 242.242 79.7214 321.89 -356.735 117.163 49.6524 155.515 -432.826 PRESSAVG: 46080500 -1.28783 -25.8765 1.97286 -25.8765 -16.8825 6.44845 1.97286 6.44845 -14.5595 GPRESSAVG: 46080500 -1.31858 -26.5533 3.03304 -27.0006 -17.8023 6.74244 3.63249 5.7616 -15.179 TIMING: 46080500 CPU: 68568.4, 0.00923307/step Wall: 68568.4, 0.00923307/step, 10.0525 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46080500 1932.5896 10386.6277 6839.1504 98.4915 -81190.1140 509.3621 0.0000 0.0000 24575.5619 -36848.3309 312.3094 -61423.8928 -36668.8670 312.2373 -239.3679 -219.6538 350422.8800 -10.9099 -11.4333 LDB: ============= START OF LOAD BALANCING ============== 68574.6 LDB: ============== END OF LOAD BALANCING =============== 68574.6 LDB: =============== DONE WITH MIGRATION ================ 68574.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68575 LDB: Largest compute 3083 load 0.042823 is 13.1% of average load 0.327993 LDB: Average compute 0.011210 is 3.4% of average load 0.327993 LDB: TIME 68575 LOAD: AVG 0.327993 MAX 0.360137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68575 LOAD: AVG 0.327993 MAX 0.360137 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68575 LOAD: AVG 0.327993 MAX 0.345663 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68575 LDB: =============== DONE WITH MIGRATION ================ 68575 Info: useSync: 1 useProxySync: 0 PRESSURE: 46081000 156.721 -47.629 299.336 -47.629 285.738 160.141 299.336 160.141 109.623 GPRESSURE: 46081000 196.546 24.3807 138.54 -101.926 325.414 174.432 305.055 253.984 86.6462 PRESSAVG: 46081000 -55.1291 16.1737 51.5087 16.1737 41.405 45.5306 51.5087 45.5306 -14.0956 GPRESSAVG: 46081000 -56.4663 16.6095 50.4905 14.2604 41.7963 45.3989 46.7486 46.0026 -15.6281 TIMING: 46081000 CPU: 68573.1, 0.00925701/step Wall: 68573.1, 0.00925701/step, 10.0773 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46081000 1949.9458 10427.2071 6870.0663 73.0262 -81427.8258 701.6266 0.0000 0.0000 24432.0574 -36973.8964 310.4858 -61405.9538 -36793.4094 310.9282 184.0275 202.8687 350761.8108 -9.2732 -10.0993 PRESSURE: 46081500 -360.847 32.7371 221.923 32.7371 16.2726 191.727 221.923 191.728 319.126 GPRESSURE: 46081500 -384.8 199.128 225.591 16.9306 57.8321 247.16 -49.2027 -80.726 287.529 PRESSAVG: 46081500 -33.3946 41.6912 -29.9228 41.6912 55.4344 43.4844 -29.9228 43.4844 -18.9513 GPRESSAVG: 46081500 -35.6312 42.5197 -31.7482 42.793 53.8771 42.4603 -31.1004 43.6743 -17.2416 TIMING: 46081500 CPU: 68577.7, 0.00923654/step Wall: 68577.7, 0.00923654/step, 10.0537 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46081500 1918.9497 10425.3498 6838.7854 86.4488 -81253.4658 515.8771 0.0000 0.0000 24299.2544 -37168.8007 308.7981 -61468.0551 -36991.3072 310.6849 -8.4826 -13.1463 350497.0338 1.0295 0.3347 PRESSURE: 46082000 -63.1892 127.42 172.609 127.42 -520.002 194.733 172.609 194.733 84.2935 GPRESSURE: 46082000 40.119 255.43 148.373 115.889 -462.481 287.674 101.538 160.773 -39.3704 PRESSAVG: 46082000 -57.7874 32.7448 21.5521 32.7448 52.402 50.616 21.5521 50.616 20.7737 GPRESSAVG: 46082000 -54.9491 31.5225 22.2797 30.7475 51.6331 50.492 19.8564 50.8787 19.6879 TIMING: 46082000 CPU: 68582.3, 0.00922526/step Wall: 68582.3, 0.00922526/step, 10.0402 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46082000 1908.6795 10464.2050 6840.7722 81.9563 -81396.3792 561.5812 0.0000 0.0000 24323.9957 -37215.1892 309.1125 -61539.1850 -37036.3895 309.4411 -166.2993 -153.9107 350277.6925 5.1294 5.4573 PRESSURE: 46082500 -104.976 -114.872 145.722 -114.872 392.67 49.6683 145.722 49.6683 -472.375 GPRESSURE: 46082500 -77.3328 -175.552 211.631 -97.8071 366.753 -102.379 32.7657 75.3066 -438.349 PRESSAVG: 46082500 -37.0141 54.5511 41.5434 54.5511 72.4817 41.21 41.5434 41.21 17.7479 GPRESSAVG: 46082500 -34.5288 53.501 38.28 56.355 73.0891 42.6246 39.9644 41.6512 19.8063 TIMING: 46082500 CPU: 68586.9, 0.00922446/step Wall: 68586.9, 0.00922446/step, 10.038 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46082500 1860.8017 10343.3992 6868.0618 81.1493 -81268.8093 665.6953 0.0000 0.0000 24318.3787 -37131.3233 309.0411 -61449.7020 -36945.9366 309.8010 -61.5602 -49.6429 350968.2249 17.7385 19.4555 LDB: ============= START OF LOAD BALANCING ============== 68589.4 LDB: ============== END OF LOAD BALANCING =============== 68589.4 LDB: =============== DONE WITH MIGRATION ================ 68589.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68589.7 LDB: Largest compute 3084 load 0.043873 is 13.4% of average load 0.327911 LDB: Average compute 0.011184 is 3.4% of average load 0.327911 LDB: TIME 68589.7 LOAD: AVG 0.327911 MAX 0.350844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68589.8 LOAD: AVG 0.327911 MAX 0.350844 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68589.8 LOAD: AVG 0.327911 MAX 0.345688 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68589.8 LDB: =============== DONE WITH MIGRATION ================ 68589.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46083000 177.568 -24.3468 45.331 -24.3468 205.602 22.802 45.331 22.802 1013.74 GPRESSURE: 46083000 200.787 64.8537 191.622 28.0424 286.622 148.114 -105.114 -42.7529 1002.85 PRESSAVG: 46083000 -14.147 40.3029 -2.68211 40.3029 -4.77935 16.5437 -2.68211 16.5437 7.90021 GPRESSAVG: 46083000 -14.264 40.534 -2.16275 37.6486 -5.60841 15.8448 -4.19683 18.7295 7.67399 TIMING: 46083000 CPU: 68591.5, 0.00926063/step Wall: 68591.5, 0.00926063/step, 10.0761 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46083000 1914.8184 10390.3557 6824.8082 86.4401 -81625.1275 835.0545 0.0000 0.0000 24197.6310 -37376.0194 307.5066 -61573.6504 -37194.6946 308.8145 465.6382 496.7515 349641.2620 -3.6754 -4.0661 PRESSURE: 46083500 -150.23 -151.08 161.302 -151.08 306.906 -91.6021 161.302 -91.6021 -186.803 GPRESSURE: 46083500 -103.481 -219.733 100.781 -202.645 287.181 -48.6214 -54.2751 -234.466 -241.282 PRESSAVG: 46083500 -33.5327 -2.5861 43.1833 -2.5861 10.1119 17.7119 43.1833 17.7119 13.3333 GPRESSAVG: 46083500 -34.379 -4.59506 43.5248 -2.09202 8.48043 18.1202 42.5212 16.4476 14.0572 TIMING: 46083500 CPU: 68596.1, 0.00921644/step Wall: 68596.1, 0.00921644/step, 10.0267 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46083500 1934.4727 10383.8356 6867.0356 88.3843 -81811.5158 821.6446 0.0000 0.0000 24439.5757 -37276.5674 310.5813 -61716.1431 -37098.1825 309.3574 -10.0420 -19.1940 350604.2273 -3.3625 -3.9471 PRESSURE: 46084000 -35.3958 -208.813 158.114 -208.813 -682.596 -35.8346 158.114 -35.8346 -437.063 GPRESSURE: 46084000 -34.9953 -158.255 68.6596 -128.658 -649.131 -29.0542 143.659 138.54 -397.087 PRESSAVG: 46084000 -22.7754 -39.4608 3.71518 -39.4608 1.07091 -20.9312 3.71518 -20.9312 -5.56922 GPRESSAVG: 46084000 -21.6449 -40.6222 2.15303 -36.1958 0.756567 -19.6783 5.63792 -17.5479 -4.04512 TIMING: 46084000 CPU: 68600.7, 0.00918478/step Wall: 68600.7, 0.00918478/step, 9.991 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46084000 1911.0403 10558.4339 6853.8512 106.1889 -81425.5116 607.5087 0.0000 0.0000 24438.0605 -36950.4280 310.5621 -61388.4884 -36777.8172 309.9617 -385.0183 -360.4043 352320.3516 -9.0912 -8.3111 LDB: ============= START OF LOAD BALANCING ============== 68604.1 LDB: ============== END OF LOAD BALANCING =============== 68604.1 LDB: =============== DONE WITH MIGRATION ================ 68604.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68604.5 LDB: Largest compute 3084 load 0.043130 is 13.1% of average load 0.328109 LDB: Average compute 0.011201 is 3.4% of average load 0.328109 LDB: TIME 68604.5 LOAD: AVG 0.328109 MAX 0.35186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68604.5 LOAD: AVG 0.328109 MAX 0.35186 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68604.5 LOAD: AVG 0.328109 MAX 0.34542 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68604.5 LDB: =============== DONE WITH MIGRATION ================ 68604.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46084500 -409.875 90.6921 -122.317 90.6921 -447.451 83.2738 -122.317 83.2738 -689.942 GPRESSURE: 46084500 -348.948 49.4212 28.2273 19.0277 -497.332 91.8713 -137.297 150.749 -560.813 PRESSAVG: 46084500 -0.0287512 2.23747 -68.9611 2.23747 62.3137 13.0673 -68.9611 13.0673 -12.0746 GPRESSAVG: 46084500 0.23335 3.08935 -67.9031 1.16288 62.0808 14.425 -72.4514 9.94262 -13.3738 TIMING: 46084500 CPU: 68605.3, 0.009222/step Wall: 68605.3, 0.009222/step, 10.0302 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46084500 1976.0849 10386.3744 6897.7899 95.3697 -81359.0584 541.3420 0.0000 0.0000 24563.1594 -36898.9381 312.1518 -61462.0974 -36726.0770 311.0996 -515.7560 -469.0307 350796.9547 16.7368 16.3135 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 -316.812 53.7314 41.7805 53.7314 -29.9063 84.1129 41.7805 84.1129 -46.8535 GPRESSURE: 46085000 -256.063 75.4073 81.8512 86.9757 -14.622 62.6775 -10.0996 -27.437 -47.5779 PRESSAVG: 46085000 -45.2771 3.75007 -33.5786 3.75007 57.7165 29.7918 -33.5786 29.7918 9.56236 GPRESSAVG: 46085000 -44.7364 4.02926 -33.0449 5.1291 56.5123 27.9812 -32.7041 31.0448 8.36794 TIMING: 46085000 CPU: 68610.1, 0.00949596/step Wall: 68610.1, 0.00949596/step, 10.3269 hours remaining, 3926.460938 MB of memory 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 1897.4664 10521.1844 6820.6843 91.6257 -81227.7043 482.1715 0.0000 0.0000 24382.8954 -37031.6766 309.8610 -61414.5720 -36859.8142 311.2201 -131.1907 -106.0877 350951.3216 7.3339 6.7146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46085000 PRESSURE: 46085500 225.896 -280.034 159.284 -280.034 -304.295 136.92 159.284 136.92 -341.844 GPRESSURE: 46085500 120.827 -365.415 350.75 25.1985 -180.526 191.846 64.9842 -14.7477 -255.646 PRESSAVG: 46085500 44.6966 36.9868 -47.1411 36.9868 1.51417 -30.0555 -47.1411 -30.0555 5.7552 GPRESSAVG: 46085500 46.7143 35.3444 -46.6734 38.5973 -0.684959 -29.739 -47.4796 -29.635 5.22496 TIMING: 46085500 CPU: 68614.8, 0.0093116/step Wall: 68614.8, 0.0093116/step, 10.1251 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46085500 1901.8651 10437.8274 6899.8217 92.7169 -81233.5923 378.6544 0.0000 0.0000 24375.2810 -37147.4258 309.7642 -61522.7068 -36975.0470 309.9500 -140.0808 -105.1152 349687.5127 17.3220 17.0848 LDB: ============= START OF LOAD BALANCING ============== 68619.1 LDB: ============== END OF LOAD BALANCING =============== 68619.1 LDB: =============== DONE WITH MIGRATION ================ 68619.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68619.5 LDB: Largest compute 3084 load 0.042671 is 13.0% of average load 0.329400 LDB: Average compute 0.011267 is 3.4% of average load 0.329400 LDB: TIME 68619.5 LOAD: AVG 0.3294 MAX 0.360149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68619.5 LOAD: AVG 0.3294 MAX 0.360149 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68619.5 LOAD: AVG 0.3294 MAX 0.34725 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68619.5 LDB: =============== DONE WITH MIGRATION ================ 68619.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46086000 -116.706 241.035 -5.84015 241.035 -274.78 -430.666 -5.84015 -430.666 148.213 GPRESSURE: 46086000 43.9557 174.896 -130.729 271.304 -279.647 -525.802 -72.8555 -298.038 76.7416 PRESSAVG: 46086000 19.8274 45.2749 -14.9364 45.2749 -8.82645 6.20817 -14.9364 6.20817 25.3952 GPRESSAVG: 46086000 17.1867 45.9726 -14.5485 45.3933 -9.51735 6.15106 -13.7495 4.81604 25.7854 TIMING: 46086000 CPU: 68619.4, 0.00936399/step Wall: 68619.4, 0.00936399/step, 10.1807 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46086000 1904.2767 10482.5769 6908.6038 97.9661 -81439.9067 526.2843 0.0000 0.0000 24212.4637 -37307.7352 307.6951 -61520.1989 -37136.0441 309.9680 -81.0906 -52.9834 349693.3386 12.1320 11.1516 PRESSURE: 46086500 499.2 50.7272 -97.0507 50.7272 542.619 -258.14 -97.0507 -258.14 402.5 GPRESSURE: 46086500 370.022 -23.5571 -112.375 2.46779 622.124 -256.831 -12.497 -124.532 483.738 PRESSAVG: 46086500 -6.00416 80.3128 23.9787 80.3128 33.6248 27.9689 23.9787 27.9689 20.2933 GPRESSAVG: 46086500 -6.34152 81.8271 23.9616 78.3909 33.8643 27.2387 25.1594 27.7911 18.8457 TIMING: 46086500 CPU: 68624.1, 0.0092768/step Wall: 68624.1, 0.0092768/step, 10.0847 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46086500 1881.6285 10367.1349 6900.0386 84.4850 -81482.8600 778.6953 0.0000 0.0000 24408.1190 -37062.7587 310.1816 -61470.8777 -36884.8583 309.2045 481.4394 491.9614 350771.7277 15.9713 15.4562 PRESSURE: 46087000 -87.5075 -159.75 -77.4221 -159.75 407.314 349.033 -77.4221 349.033 -218.016 GPRESSURE: 46087000 21.8524 216.17 -84.8391 -257.54 433.243 189.562 -48.0386 360.623 -257.586 PRESSAVG: 46087000 -48.0996 32.3684 31.6563 32.3684 66.7645 -32.5713 31.6563 -32.5713 9.22226 GPRESSAVG: 46087000 -47.7919 31.7947 31.1405 32.612 67.2369 -31.76 32.6125 -32.7851 9.72149 TIMING: 46087000 CPU: 68628.7, 0.00927343/step Wall: 68628.7, 0.00927343/step, 10.0797 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46087000 1889.0741 10463.3113 6884.9122 87.4209 -81193.8248 412.9952 0.0000 0.0000 24579.7532 -36876.3579 312.3627 -61456.1111 -36703.7014 311.0901 33.9301 65.8362 349667.3829 9.2957 9.7221 LDB: ============= START OF LOAD BALANCING ============== 68634 LDB: ============== END OF LOAD BALANCING =============== 68634 LDB: =============== DONE WITH MIGRATION ================ 68634 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68634.3 LDB: Largest compute 1040 load 0.042684 is 13.0% of average load 0.328968 LDB: Average compute 0.011224 is 3.4% of average load 0.328968 LDB: TIME 68634.3 LOAD: AVG 0.328968 MAX 0.359136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68634.4 LOAD: AVG 0.328968 MAX 0.359136 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68634.4 LOAD: AVG 0.328968 MAX 0.346812 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68634.4 LDB: =============== DONE WITH MIGRATION ================ 68634.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46087500 13.8053 119.111 -405.479 119.111 46.6476 16.4447 -405.479 16.4447 834.297 GPRESSURE: 46087500 167.006 40.8744 -444.972 208.817 41.2198 55.2689 -262.911 -52.4296 832.845 PRESSAVG: 46087500 27.5022 62.8327 -93.4777 62.8327 -14.2198 -20.7585 -93.4777 -20.7585 13.814 GPRESSAVG: 46087500 26.1783 62.8527 -94.1296 63.2985 -12.0591 -20.429 -95.7304 -18.7925 13.5071 TIMING: 46087500 CPU: 68633.4, 0.00935119/step Wall: 68633.4, 0.00935119/step, 10.1629 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46087500 1922.9464 10426.5458 6914.2413 84.2176 -81314.8831 555.0887 0.0000 0.0000 24260.1585 -37151.6848 308.3013 -61411.8433 -36974.8587 310.3392 298.2499 347.0238 350698.7448 9.0321 9.2088 PRESSURE: 46088000 -164.408 531.163 267.495 531.163 -161.957 24.3962 267.495 24.3962 225.891 GPRESSURE: 46088000 -206.501 433.956 248.938 310.023 -152.923 -57.883 285.555 -33.1513 293.212 PRESSAVG: 46088000 46.6508 82.341 -8.82273 82.341 45.8125 -46.7547 -8.82273 -46.7547 23.8689 GPRESSAVG: 46088000 48.759 85.1902 -6.97496 82.8774 44.1197 -45.9037 -8.81129 -47.8534 22.8298 TIMING: 46088000 CPU: 68638, 0.00926335/step Wall: 68638, 0.00926335/step, 10.0662 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46088000 1853.5735 10435.0365 6916.0872 86.5875 -81650.0451 693.9872 0.0000 0.0000 24404.4700 -37260.3034 310.1352 -61664.7734 -37079.6883 310.3492 -33.4911 -22.0708 350539.0489 38.7774 38.5695 PRESSURE: 46088500 132.548 -171.282 -159.651 -171.282 262.083 288.098 -159.651 288.098 469.334 GPRESSURE: 46088500 162.831 -76.5982 -70.9853 -166.573 377.467 156.31 -172.598 382.814 374.227 PRESSAVG: 46088500 -21.6426 23.1531 -41.3402 23.1531 21.3249 -10.2707 -41.3402 -10.2707 -24.1826 GPRESSAVG: 46088500 -19.3103 20.6201 -41.3543 22.1524 18.728 -10.4217 -40.9705 -8.81744 -23.8191 TIMING: 46088500 CPU: 68642.7, 0.00929503/step Wall: 68642.7, 0.00929503/step, 10.0993 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46088500 1920.2553 10400.3270 6884.7693 88.7809 -81549.1791 706.6861 0.0000 0.0000 24388.5977 -37159.7628 309.9335 -61548.3605 -36979.3491 309.4744 287.9882 304.8416 350028.0487 -8.1667 -8.1338 LDB: ============= START OF LOAD BALANCING ============== 68648.9 LDB: ============== END OF LOAD BALANCING =============== 68648.9 LDB: =============== DONE WITH MIGRATION ================ 68648.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68649.2 LDB: Largest compute 3083 load 0.041742 is 12.7% of average load 0.329832 LDB: Average compute 0.011274 is 3.4% of average load 0.329832 LDB: TIME 68649.2 LOAD: AVG 0.329832 MAX 0.352434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68649.2 LOAD: AVG 0.329832 MAX 0.352434 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68649.2 LOAD: AVG 0.329832 MAX 0.347739 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68649.2 LDB: =============== DONE WITH MIGRATION ================ 68649.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46089000 -270.424 242.895 -119.846 242.895 -8.96711 186.47 -119.846 186.47 -75.3471 GPRESSURE: 46089000 -313.024 383.673 -159.962 295.879 45.0101 169.247 -152.793 -38.4948 -66.8474 PRESSAVG: 46089000 -24.7005 29.5345 -24.9854 29.5345 51.645 11.5941 -24.9854 11.5941 6.22143 GPRESSAVG: 46089000 -23.6327 29.5857 -26.5057 29.0099 52.1292 11.1793 -24.8813 9.68886 5.29938 TIMING: 46089000 CPU: 68647.3, 0.00933374/step Wall: 68647.3, 0.00933374/step, 10.1401 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46089000 1903.5464 10469.0696 6847.8888 106.0401 -81164.3279 334.6736 0.0000 0.0000 24489.0733 -37014.0361 311.2103 -61503.1094 -36838.8873 310.1113 -118.2462 -111.6205 349302.4292 11.0553 11.2653 PRESSURE: 46089500 338.204 -193.172 -175.301 -193.172 -56.5403 176.993 -175.301 176.993 127.562 GPRESSURE: 46089500 465.26 -218.043 -118.424 17.385 -74.2828 89.9021 22.0681 228.426 128.845 PRESSAVG: 46089500 17.8833 78.4042 4.48362 78.4042 37.0231 -72.5123 4.48362 -72.5123 17.5108 GPRESSAVG: 46089500 17.5877 76.5688 4.14181 80.8436 36.4323 -72.6306 2.87094 -71.2003 17.6699 TIMING: 46089500 CPU: 68652, 0.00926298/step Wall: 68652, 0.00926297/step, 10.0619 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46089500 1932.3942 10560.4603 6852.5881 77.7996 -81707.8945 751.7957 0.0000 0.0000 24546.0635 -36986.7931 311.9346 -61532.8566 -36810.9324 311.0122 136.4087 173.2741 350923.1720 24.1391 23.8966 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 181.73 -66.3228 -145.977 -66.3228 -500.282 -362.702 -145.977 -362.702 163.586 GPRESSURE: 46090000 100.589 -30.9461 -106.082 18.7422 -339.72 -188.252 -108.467 -512.404 149.83 PRESSAVG: 46090000 -2.89581 34.5622 -3.42527 34.5622 35.4688 13.6143 -3.42527 13.6143 8.80225 GPRESSAVG: 46090000 -4.39395 34.5288 -3.72735 32.061 34.5159 13.8017 0.587111 12.7249 8.9965 TIMING: 46090000 CPU: 68656.6, 0.00931744/step Wall: 68656.6, 0.00931744/step, 10.1198 hours remaining, 3926.460938 MB of memory 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 1963.3373 10577.3261 6934.7726 99.3529 -81513.4373 737.2143 0.0000 0.0000 24356.9564 -36844.4776 309.5314 -61201.4340 -36659.2522 311.1544 -51.6552 -29.7667 350468.0052 13.7917 13.0395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46090000 PRESSURE: 46090500 -210.916 -85.8352 -375.465 -85.8352 125.576 -116.576 -375.465 -116.576 135.959 GPRESSURE: 46090500 -184.166 -59.9957 -459.895 -87.856 124.417 -125.675 -347.752 -57.3317 194.963 PRESSAVG: 46090500 -0.345463 3.15891 -32.6415 3.15891 66.5343 -1.63721 -32.6415 -1.63721 -29.2819 GPRESSAVG: 46090500 0.286071 2.40664 -34.9355 5.10993 65.4401 -1.85826 -34.4183 -2.69632 -29.0058 TIMING: 46090500 CPU: 68661.3, 0.00936859/step Wall: 68661.3, 0.00936859/step, 10.174 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46090500 1896.9653 10613.1770 6870.7786 89.7144 -81393.9402 489.3408 0.0000 0.0000 24487.4780 -36946.4861 311.1901 -61433.9641 -36766.9067 311.8082 16.8731 45.0713 349731.4598 12.3023 12.2401 LDB: ============= START OF LOAD BALANCING ============== 68663.8 LDB: ============== END OF LOAD BALANCING =============== 68663.8 LDB: =============== DONE WITH MIGRATION ================ 68663.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68664.1 LDB: Largest compute 3083 load 0.044317 is 13.5% of average load 0.329036 LDB: Average compute 0.011236 is 3.4% of average load 0.329036 LDB: TIME 68664.1 LOAD: AVG 0.329036 MAX 0.361335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68664.1 LOAD: AVG 0.329036 MAX 0.361335 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68664.1 LOAD: AVG 0.329036 MAX 0.34626 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68664.2 LDB: =============== DONE WITH MIGRATION ================ 68664.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46091000 -609.618 110.302 460.245 110.302 -386.058 -218.281 460.245 -218.281 -107.752 GPRESSURE: 46091000 -534.228 26.8011 364.698 235.808 -496.36 -115.712 473.125 -133.532 -31.957 PRESSAVG: 46091000 -7.0082 37.0412 -14.3002 37.0412 29.3393 -13.8207 -14.3002 -13.8207 19.5753 GPRESSAVG: 46091000 -7.76354 36.2508 -16.5242 38.0576 28.8781 -12.7534 -13.6737 -16.7871 19.808 TIMING: 46091000 CPU: 68666, 0.0093511/step Wall: 68666, 0.0093511/step, 10.1537 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46091000 1889.3609 10518.3076 6841.5297 85.3910 -81261.1450 567.3119 0.0000 0.0000 24321.2900 -37037.9539 309.0781 -61359.2439 -36861.4147 311.1951 -367.8093 -354.1816 349783.2637 13.9688 13.6409 PRESSURE: 46091500 -865.148 187.122 -54.9656 187.122 25.3541 101.419 -54.9656 101.419 -322.529 GPRESSURE: 46091500 -660.453 -47.8142 -92.4375 18.9404 -96.4521 191.4 -75.9641 124.651 -282.776 PRESSAVG: 46091500 -68.713 -43.8236 7.36045 -43.8236 49.4112 2.81917 7.36045 2.81917 -48.059 GPRESSAVG: 46091500 -67.8178 -43.5448 8.086 -44.1549 49.9591 5.69815 5.64786 2.6667 -48.0819 TIMING: 46091500 CPU: 68670.6, 0.00932394/step Wall: 68670.6, 0.00932394/step, 10.1229 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46091500 1865.3273 10488.8330 6865.0250 82.6051 -81200.9855 313.5851 0.0000 0.0000 24369.4975 -37216.1125 309.6907 -61585.6100 -37041.6733 310.8981 -387.4411 -346.5603 350469.7123 -22.4536 -21.9802 PRESSURE: 46092000 -507.498 168.27 76.1551 168.27 -504.074 64.7471 76.1551 64.7471 -345.01 GPRESSURE: 46092000 -515.903 207.75 90.9145 155.852 -484.132 130.896 299.014 -57.8749 -341.642 PRESSAVG: 46092000 -105.529 62.0655 48.6435 62.0655 85.232 -37.2612 48.6435 -37.2612 13.7226 GPRESSAVG: 46092000 -106.062 61.2286 51.2607 59.3842 85.3212 -38.8486 47.7122 -34.8508 11.3732 TIMING: 46092000 CPU: 68675.3, 0.00923553/step Wall: 68675.3, 0.00923553/step, 10.0257 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46092000 1912.4941 10512.9034 6846.0474 88.4402 -81297.0611 556.1108 0.0000 0.0000 24348.0051 -37033.0602 309.4176 -61381.0653 -36848.1623 310.9301 -452.1939 -447.2259 350756.2624 -2.1916 -3.1225 LDB: ============= START OF LOAD BALANCING ============== 68678.7 LDB: ============== END OF LOAD BALANCING =============== 68678.7 LDB: =============== DONE WITH MIGRATION ================ 68678.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68679 LDB: Largest compute 3020 load 0.042789 is 13.0% of average load 0.328475 LDB: Average compute 0.011216 is 3.4% of average load 0.328475 LDB: TIME 68679 LOAD: AVG 0.328475 MAX 0.355396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68679 LOAD: AVG 0.328475 MAX 0.355396 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68679 LOAD: AVG 0.328475 MAX 0.346221 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68679 LDB: =============== DONE WITH MIGRATION ================ 68679 Info: useSync: 1 useProxySync: 0 PRESSURE: 46092500 -607.016 19.3317 -48.1181 19.3317 -433.09 5.5035 -48.1181 5.5035 -353.066 GPRESSURE: 46092500 -651.719 -21.4744 125.721 214.28 -182.722 15.6068 -128.574 65.748 -502.741 PRESSAVG: 46092500 -69.4182 10.8668 -2.22617 10.8668 54.78 -14.4625 -2.22617 -14.4625 2.26378 GPRESSAVG: 46092500 -68.1902 11.0835 -1.06703 12.2583 54.8061 -14.2922 -3.75508 -15.96 0.732722 TIMING: 46092500 CPU: 68679.9, 0.00929044/step Wall: 68679.9, 0.00929044/step, 10.084 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46092500 1955.5749 10414.4424 6869.7438 96.9775 -81191.0976 383.4712 0.0000 0.0000 24348.1776 -37122.7103 309.4198 -61470.8879 -36942.8192 310.9107 -464.3908 -445.7274 350694.2073 -4.1248 -4.2171 PRESSURE: 46093000 -345.029 -232.324 221.399 -232.324 -683.765 -165.857 221.399 -165.857 -279.555 GPRESSURE: 46093000 -507.905 -133.129 210.821 -161.379 -598.561 4.30761 222.689 -135.87 -179.366 PRESSAVG: 46093000 -36.8942 -1.1862 -38.5085 -1.1862 65.7909 13.8083 -38.5085 13.8083 -29.7017 GPRESSAVG: 46093000 -35.8026 -2.39401 -39.1369 0.613387 64.4989 15.1927 -38.1187 13.781 -30.6104 TIMING: 46093000 CPU: 68684.5, 0.00925508/step Wall: 68684.5, 0.00925508/step, 10.0443 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46093000 1864.2002 10572.5853 6825.1300 91.9267 -81248.4946 468.4976 0.0000 0.0000 24420.0686 -37006.0862 310.3334 -61426.1548 -36821.5211 311.1127 -436.1163 -428.6107 350957.8922 -0.2683 -0.6381 PRESSURE: 46093500 -109.268 -8.67392 121.968 -8.67392 -139.527 72.2452 121.968 72.2452 279.213 GPRESSURE: 46093500 -29.1237 58.974 216.273 -216.884 -51.6381 107.248 -110.163 75.0718 162.095 PRESSAVG: 46093500 -61.4318 42.1645 -35.8494 42.1645 4.77877 19.5915 -35.8494 19.5915 30.224 GPRESSAVG: 46093500 -60.1632 41.0092 -34.579 41.8736 3.3397 18.0942 -35.6613 18.7729 29.9549 TIMING: 46093500 CPU: 68689.2, 0.00932273/step Wall: 68689.2, 0.00932273/step, 10.1165 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46093500 1924.9025 10426.2310 6837.2561 82.6325 -81353.8697 598.6112 0.0000 0.0000 24524.0141 -36960.2225 311.6544 -61484.2365 -36774.9954 311.0783 10.1394 27.1112 351999.2607 -8.8096 -8.9562 LDB: ============= START OF LOAD BALANCING ============== 68693.5 LDB: ============== END OF LOAD BALANCING =============== 68693.5 LDB: =============== DONE WITH MIGRATION ================ 68693.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68693.9 LDB: Largest compute 1316 load 0.043526 is 13.3% of average load 0.327773 LDB: Average compute 0.011220 is 3.4% of average load 0.327773 LDB: TIME 68693.9 LOAD: AVG 0.327773 MAX 0.352949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68693.9 LOAD: AVG 0.327773 MAX 0.352949 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68693.9 LOAD: AVG 0.327773 MAX 0.345239 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68693.9 LDB: =============== DONE WITH MIGRATION ================ 68693.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46094000 -18.0655 21.5876 -167.188 21.5876 315.623 249.85 -167.188 249.85 109.045 GPRESSURE: 46094000 56.7408 18.4239 -170.126 67.9489 334.988 97.213 -8.22878 110.263 116.437 PRESSAVG: 46094000 -66.4655 12.2347 5.86104 12.2347 19.5361 49.035 5.86104 49.035 20.2654 GPRESSAVG: 46094000 -67.0643 12.4788 5.84674 12.0861 20.4644 49.307 8.08788 49.9779 21.1185 TIMING: 46094000 CPU: 68693.8, 0.00923676/step Wall: 68693.8, 0.00923676/step, 10.0219 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46094000 1871.0950 10505.8421 6846.6880 92.9335 -81239.1256 678.4977 0.0000 0.0000 24333.4252 -36910.6440 309.2323 -61244.0693 -36744.0063 309.7768 135.5341 169.3887 350526.5202 -8.8880 -8.4938 PRESSURE: 46094500 612.977 7.67506 218.816 7.67506 153.992 -125.213 218.816 -125.213 412.612 GPRESSURE: 46094500 655.074 -48.9746 65.5051 -136.59 274.78 -52.7606 284.817 -181.654 368.733 PRESSAVG: 46094500 -23.86 39.2984 36.7272 39.2984 -32.1876 16.7386 36.7272 16.7386 -23.8328 GPRESSAVG: 46094500 -24.2187 40.2329 35.0759 38.4306 -33.1739 17.6969 36.9677 17.1183 -23.5533 TIMING: 46094500 CPU: 68698.4, 0.00925744/step Wall: 68698.4, 0.00925744/step, 10.043 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46094500 1895.8566 10312.4119 6884.9848 96.9048 -81784.3765 1047.1554 0.0000 0.0000 24278.4530 -37268.6100 308.5337 -61547.0630 -37103.5758 309.4303 393.1937 432.8624 350316.0066 -26.6268 -26.9820 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 159.41 -434.03 -54.0519 -434.03 397.74 127.435 -54.0519 127.435 69.9646 GPRESSURE: 46095000 112.748 -366.614 16.0458 -219.137 394.258 138.791 -110.745 -101.575 130.597 PRESSAVG: 46095000 -10.8767 -4.05543 -30.4224 -4.05543 36.1927 -8.47886 -30.4224 -8.47886 17.1101 GPRESSAVG: 46095000 -12.2352 -4.99614 -29.2209 -3.53986 34.1223 -9.50976 -29.3991 -8.53925 17.5817 TIMING: 46095000 CPU: 68703.1, 0.00927594/step Wall: 68703.1, 0.00927594/step, 10.0618 hours remaining, 3926.460938 MB of memory 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 1945.8837 10421.2892 6866.3209 83.7066 -81582.6173 692.4463 0.0000 0.0000 24452.8434 -37120.1272 310.7499 -61572.9706 -36952.0627 309.6022 209.0381 212.5341 350577.2671 14.1420 13.1562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46095000 LDB: ============= START OF LOAD BALANCING ============== 68708.3 LDB: ============== END OF LOAD BALANCING =============== 68708.3 LDB: =============== DONE WITH MIGRATION ================ 68708.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68708.7 LDB: Largest compute 454 load 0.042892 is 13.0% of average load 0.329187 LDB: Average compute 0.011215 is 3.4% of average load 0.329187 LDB: TIME 68708.7 LOAD: AVG 0.329187 MAX 0.35731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68708.7 LOAD: AVG 0.329187 MAX 0.35731 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68708.7 LOAD: AVG 0.329187 MAX 0.346839 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68708.7 LDB: =============== DONE WITH MIGRATION ================ 68708.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46095500 -232.591 128.948 -15.7989 128.948 -210.94 -63.0484 -15.7989 -63.0484 19.8693 GPRESSURE: 46095500 -100.868 109.826 -149.961 88.0373 -234.522 59.3631 90.7613 -41.9545 -10.3026 PRESSAVG: 46095500 -46.0032 58.8974 33.8514 58.8974 -16.0334 48.857 33.8514 48.857 17.1622 GPRESSAVG: 46095500 -44.3203 57.9729 34.2688 58.6155 -16.652 50.3678 33.9778 49.5778 17.5193 TIMING: 46095500 CPU: 68707.7, 0.00931166/step Wall: 68707.7, 0.00931166/step, 10.0993 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46095500 1924.0176 10498.5340 6882.3324 86.2862 -81555.3470 642.3042 0.0000 0.0000 24322.6090 -37199.2638 309.0949 -61521.8728 -37025.0263 310.7925 -141.2205 -115.2310 350126.3263 -14.9581 -14.4843 PRESSURE: 46096000 10.1972 246.316 196.261 246.316 -8.56538 150.604 196.261 150.604 -141.729 GPRESSURE: 46096000 2.56979 240.272 173.531 156.066 86.1174 187.149 127.565 93.2645 -180.034 PRESSAVG: 46096000 -25.7527 51.9857 18.5991 51.9857 -16.7448 -9.66498 18.5991 -9.66498 28.5838 GPRESSAVG: 46096000 -24.775 51.8467 21.0021 52.9279 -16.2422 -9.1425 15.6576 -9.23995 29.1858 TIMING: 46096000 CPU: 68712.3, 0.0092208/step Wall: 68712.3, 0.0092208/step, 9.99944 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46096000 1885.8065 10394.0624 6835.8466 92.3186 -81384.7205 701.6833 0.0000 0.0000 24148.0793 -37326.9239 306.8769 -61475.0032 -37146.8800 309.0990 -46.6990 -30.4489 350961.1546 -4.6379 -3.9438 PRESSURE: 46096500 -17.4822 144.303 -80.4451 144.303 -5.09904 -3.82414 -80.4451 -3.82414 -423.718 GPRESSURE: 46096500 132.065 -40.2277 -204.963 -10.4456 -112.897 -34.9383 -111.721 -3.28426 -387.627 PRESSAVG: 46096500 -8.90224 39.8003 37.7349 39.8003 -64.456 38.0354 37.7349 38.0354 -6.65025 GPRESSAVG: 46096500 -7.54742 37.8653 36.8711 39.1627 -64.4931 37.1981 37.8841 38.4563 -5.9862 TIMING: 46096500 CPU: 68717, 0.00929784/step Wall: 68717, 0.00929784/step, 10.0817 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46096500 1892.6292 10410.5876 6819.3906 92.6038 -81391.4684 514.6740 0.0000 0.0000 24353.2960 -37308.2872 309.4849 -61661.5833 -37126.4144 308.7738 -148.7663 -122.8197 350089.4180 -26.6695 -26.0089 LDB: ============= START OF LOAD BALANCING ============== 68723.2 LDB: ============== END OF LOAD BALANCING =============== 68723.2 LDB: =============== DONE WITH MIGRATION ================ 68723.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68723.5 LDB: Largest compute 454 load 0.041805 is 12.7% of average load 0.330015 LDB: Average compute 0.011270 is 3.4% of average load 0.330015 LDB: TIME 68723.5 LOAD: AVG 0.330015 MAX 0.358118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68723.5 LOAD: AVG 0.330015 MAX 0.358118 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68723.5 LOAD: AVG 0.330015 MAX 0.347793 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68723.5 LDB: =============== DONE WITH MIGRATION ================ 68723.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46097000 -370.474 -172.38 -171.127 -172.38 177.746 53.8205 -171.127 53.8205 -92.4825 GPRESSURE: 46097000 -223.205 -186.509 -29.1431 -369.267 155.547 131.951 -250.565 -115.522 -202.642 PRESSAVG: 46097000 -51.0312 3.31181 -26.0208 3.31181 56.0852 -21.8088 -26.0208 -21.8088 -9.27522 GPRESSAVG: 46097000 -51.1173 5.52812 -25.4331 2.76604 54.8431 -18.7879 -27.3167 -22.2989 -8.04771 TIMING: 46097000 CPU: 68721.6, 0.00926926/step Wall: 68721.6, 0.00926926/step, 10.0494 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46097000 1862.3210 10548.4869 6824.7842 88.1356 -81322.1612 371.9308 0.0000 0.0000 24505.3315 -37121.1712 311.4169 -61626.5027 -36945.9108 310.2747 -95.0702 -90.0998 349029.8080 -1.4071 -1.4406 PRESSURE: 46097500 611.548 545.318 -21.5133 545.318 232.607 52.4308 -21.5133 52.4308 232.027 GPRESSURE: 46097500 487.658 333.69 5.53695 512.302 423.249 150.417 -91.5796 78.6379 208.203 PRESSAVG: 46097500 63.6374 -28.7309 -18.5122 -28.7309 46.1228 -2.74383 -18.5122 -2.74383 -7.79595 GPRESSAVG: 46097500 63.593 -29.5285 -18.733 -26.0047 45.645 -2.48274 -18.8823 -2.98806 -9.32034 TIMING: 46097500 CPU: 68726.3, 0.00929165/step Wall: 68726.3, 0.00929165/step, 10.0724 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46097500 1913.1739 10473.6185 6945.9231 83.7503 -81498.2454 644.3350 0.0000 0.0000 24415.2745 -37022.1700 310.2725 -61437.4445 -36839.1600 310.4834 358.7272 373.0368 349151.6368 33.9881 33.3059 PRESSURE: 46098000 -184.357 -380.454 -4.50121 -380.454 701.086 128.786 -4.50121 128.786 311.788 GPRESSURE: 46098000 101.22 -306.37 -62.0591 -380.054 670.165 282.195 52.3631 35.5173 208.597 PRESSAVG: 46098000 3.20986 -17.9042 22.7225 -17.9042 5.08437 2.88633 22.7225 2.88634 -14.7455 GPRESSAVG: 46098000 4.28156 -20.9304 22.0313 -17.066 3.20264 4.43017 23.5192 0.787312 -14.0926 TIMING: 46098000 CPU: 68730.9, 0.00928703/step Wall: 68730.9, 0.00928703/step, 10.0661 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46098000 1872.2705 10533.0093 6872.5908 91.4416 -81291.1754 499.6998 0.0000 0.0000 24309.9617 -37112.2017 308.9342 -61422.1635 -36936.8138 310.2028 276.1720 326.6607 349740.7426 -2.1504 -2.2028 PRESSURE: 46098500 -85.4988 156.902 97.5184 156.902 117.525 -19.051 97.5184 -19.051 -69.3995 GPRESSURE: 46098500 76.712 295.009 176.745 149.124 -51.1909 -107.402 19.5258 -143.936 -84.2273 PRESSAVG: 46098500 1.03822 -40.1065 -30.6603 -40.1065 -4.57332 -12.3227 -30.6603 -12.3227 17.6007 GPRESSAVG: 46098500 -0.0895351 -42.1067 -31.4859 -39.2634 -3.298 -13.1764 -33.5826 -10.5683 18.049 TIMING: 46098500 CPU: 68735.6, 0.00931489/step Wall: 68735.6, 0.00931489/step, 10.095 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46098500 1913.2730 10405.6974 6899.3973 86.7653 -81392.4854 535.0836 0.0000 0.0000 24433.7009 -37118.5679 310.5067 -61552.2688 -36936.3217 309.7518 -12.4579 -19.5688 349577.7829 4.6885 4.8871 LDB: ============= START OF LOAD BALANCING ============== 68738 LDB: ============== END OF LOAD BALANCING =============== 68738 LDB: =============== DONE WITH MIGRATION ================ 68738 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68738.4 LDB: Largest compute 238 load 0.043436 is 13.2% of average load 0.329969 LDB: Average compute 0.011251 is 3.4% of average load 0.329969 LDB: TIME 68738.4 LOAD: AVG 0.329969 MAX 0.364175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68738.4 LOAD: AVG 0.329969 MAX 0.364175 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68738.4 LOAD: AVG 0.329969 MAX 0.347706 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68738.4 LDB: =============== DONE WITH MIGRATION ================ 68738.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46099000 364.992 -211.776 68.8746 -211.776 -244.264 145.899 68.8746 145.899 505.334 GPRESSURE: 46099000 301.093 -368.703 115.679 46.7752 -46.032 115.525 -68.3145 -30.7575 419.035 PRESSAVG: 46099000 -1.00215 28.6336 27.4128 28.6336 -19.3242 49.2864 27.4128 49.2864 16.1438 GPRESSAVG: 46099000 -0.440634 29.6898 26.369 27.5698 -18.5318 49.0499 29.2753 46.7019 15.3938 TIMING: 46099000 CPU: 68740.2, 0.00933106/step Wall: 68740.2, 0.00933107/step, 10.1112 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46099000 1933.0161 10411.4348 6869.3408 91.6138 -81356.9987 599.8189 0.0000 0.0000 24206.4413 -37245.3330 307.6186 -61451.7743 -37074.5492 309.4504 208.6871 224.6986 350430.4508 -1.3942 -1.1929 PRESSURE: 46099500 95.664 172.255 -77.1949 172.255 -91.6226 -177.668 -77.1949 -177.668 442.311 GPRESSURE: 46099500 94.9797 121.972 52.6844 153.046 -24.6151 -311.702 -202.613 -238.937 470.652 PRESSAVG: 46099500 -0.291051 38.6937 29.4235 38.6937 22.1069 -28.1536 29.4235 -28.1536 2.20247 GPRESSAVG: 46099500 0.840832 39.4402 30.3972 40.1316 21.4126 -28.4613 29.9601 -28.3581 2.92601 TIMING: 46099500 CPU: 68744.9, 0.00925026/step Wall: 68744.9, 0.00925026/step, 10.0224 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46099500 1900.5312 10438.2537 6841.2356 92.3101 -81465.8874 515.1426 0.0000 0.0000 24149.0202 -37529.3938 306.8889 -61678.4141 -37351.8854 308.9151 148.7840 180.3390 349690.1000 8.0061 8.3932 PRESSURE: 46100000 40.339 -5.13362 -30.6037 -5.13362 247.956 -155.622 -30.6037 -155.622 177.919 GPRESSURE: 46100000 21.7729 38.2179 86.411 5.49237 280.286 -353.883 -116.576 1.55949 265.934 PRESSAVG: 46100000 45.8526 23.9846 1.96996 23.9846 -50.6506 -25.8159 1.96996 -25.8159 15.0558 GPRESSAVG: 46100000 46.7175 25.3422 1.76706 23.3967 -49.6565 -25.624 2.06062 -25.8618 15.2912 TIMING: 46100000 CPU: 68749.5, 0.00923722/step Wall: 68749.5, 0.00923722/step, 10.007 hours remaining, 3926.460938 MB of memory 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 1852.5389 10333.6162 6890.4024 89.0140 -81489.2404 498.2875 0.0000 0.0000 24361.4840 -37463.8974 309.5889 -61825.3814 -37286.5201 308.1430 155.4046 189.3310 350644.5003 3.4192 4.1174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46100000 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 LDB: ============= START OF LOAD BALANCING ============== 68752.9 LDB: ============== END OF LOAD BALANCING =============== 68752.9 LDB: =============== DONE WITH MIGRATION ================ 68752.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68753.3 LDB: Largest compute 3084 load 0.045603 is 13.9% of average load 0.328707 LDB: Average compute 0.011214 is 3.4% of average load 0.328707 LDB: TIME 68753.3 LOAD: AVG 0.328707 MAX 0.365159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68753.3 LOAD: AVG 0.328707 MAX 0.365159 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68753.3 LOAD: AVG 0.328707 MAX 0.346396 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68753.3 LDB: =============== DONE WITH MIGRATION ================ 68753.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46100500 649.819 183.93 357.862 183.93 644.837 113.498 357.862 113.498 477.098 GPRESSURE: 46100500 654.527 397.325 305.424 145.145 701.232 190.157 426.665 185.012 419.937 PRESSAVG: 46100500 -49.983 49.8896 -22.5842 49.8896 -2.10227 21.1293 -22.5842 21.1293 41.1601 GPRESSAVG: 46100500 -49.7842 48.6899 -23.2833 50.1511 -2.03852 20.5522 -22.7991 21.3223 42.1168 TIMING: 46100500 CPU: 68754.1, 0.00930659/step Wall: 68754.1, 0.00930659/step, 10.0809 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46100500 1861.8344 10262.1693 6826.9110 104.6091 -81786.5350 905.8510 0.0000 0.0000 24441.8765 -37383.2837 310.6105 -61825.1602 -37203.5885 308.8654 590.5845 591.8987 349066.6429 -3.6418 -3.2353 PRESSURE: 46101000 41.83 330.284 176.867 330.284 -162.514 59.025 176.867 59.025 173.963 GPRESSURE: 46101000 91.2015 523.267 50.323 264.779 -162.775 101.04 182.481 -85.084 159.62 PRESSAVG: 46101000 -9.18163 39.0574 -29.6215 39.0574 1.41301 -23.6371 -29.6215 -23.6371 4.83346 GPRESSAVG: 46101000 -7.38045 38.2659 -30.0252 37.9277 0.510955 -21.9994 -28.0504 -24.1185 3.62263 TIMING: 46101000 CPU: 68758.7, 0.00920878/step Wall: 68758.7, 0.00920878/step, 9.97362 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46101000 1919.1726 10470.0074 6890.1875 70.2124 -81323.8789 589.3315 0.0000 0.0000 24488.2047 -36896.7628 311.1993 -61384.9675 -36719.9495 309.8536 17.7598 29.3489 349751.9477 -0.9784 -1.0823 PRESSURE: 46101500 707.583 -223.01 189.836 -223.01 567.497 -76.3708 189.836 -76.3708 1179.73 GPRESSURE: 46101500 651.117 -126.982 56.2077 -170.985 665.96 -175.086 358.961 -73.0495 1138.31 PRESSAVG: 46101500 -47.9608 12.1717 -56.9372 12.1717 20.5104 -7.26326 -56.9372 -7.26326 13.9556 GPRESSAVG: 46101500 -48.8482 10.8686 -54.019 10.3839 22.1257 -9.82846 -58.0387 -7.01773 13.294 TIMING: 46101500 CPU: 68763.4, 0.00930485/step Wall: 68763.4, 0.00930485/step, 10.0764 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46101500 1839.7228 10470.6566 6867.0073 101.4439 -81364.2322 657.5557 0.0000 0.0000 24501.0863 -36926.7596 311.3630 -61427.8459 -36752.3644 311.3510 818.2688 818.4628 347973.3391 -4.4983 -4.4762 LDB: ============= START OF LOAD BALANCING ============== 68767.7 LDB: ============== END OF LOAD BALANCING =============== 68767.7 LDB: =============== DONE WITH MIGRATION ================ 68767.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68768.1 LDB: Largest compute 238 load 0.042398 is 12.8% of average load 0.330225 LDB: Average compute 0.011257 is 3.4% of average load 0.330225 LDB: TIME 68768.1 LOAD: AVG 0.330225 MAX 0.353608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68768.1 LOAD: AVG 0.330225 MAX 0.353608 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68768.1 LOAD: AVG 0.330225 MAX 0.347834 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68768.1 LDB: =============== DONE WITH MIGRATION ================ 68768.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46102000 -88.1266 580.468 306.388 580.468 -346.252 -107.58 306.388 -107.58 -18.5741 GPRESSURE: 46102000 -65.9145 419.635 254.907 284.299 -258.219 55.242 250.668 -90.3528 -30.1752 PRESSAVG: 46102000 26.2444 0.960308 0.0898582 0.960308 34.0516 1.92279 0.0898582 1.92279 -15.6337 GPRESSAVG: 46102000 24.5909 2.03153 0.473397 -2.06404 35.6756 2.30106 2.75575 1.89982 -14.1711 TIMING: 46102000 CPU: 68768, 0.00929999/step Wall: 68768, 0.0093/step, 10.0698 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46102000 1855.7477 10339.7636 6888.1250 93.0174 -81267.3919 437.5015 0.0000 0.0000 24506.3286 -37146.9082 311.4296 -61653.2368 -36964.3440 310.1174 -150.9841 -118.1030 349246.3237 14.8874 15.3652 PRESSURE: 46102500 35.2975 85.0345 -64.2372 85.0345 -17.2396 59.0322 -64.2372 59.0322 -166.291 GPRESSURE: 46102500 47.8023 -44.023 -241.494 158.905 -96.1336 173.146 -229.06 -42.3443 -57.3609 PRESSAVG: 46102500 23.6343 14.566 -29.4711 14.566 -32.6628 6.66208 -29.4711 6.66208 -10.8351 GPRESSAVG: 46102500 24.4492 12.556 -29.2431 16.6614 -32.4835 4.96028 -31.5214 6.84405 -10.5687 TIMING: 46102500 CPU: 68772.7, 0.00934985/step Wall: 68772.7, 0.00934985/step, 10.1225 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46102500 1929.5218 10498.3379 6922.0660 91.2552 -81097.1931 387.1018 0.0000 0.0000 24319.1829 -36949.7275 309.0513 -61268.9104 -36782.5124 310.5245 -49.4111 -35.2307 350288.2928 -6.6212 -6.2010 PRESSURE: 46103000 -264.279 -210.625 77.5674 -210.625 -305.522 535.295 77.5674 535.295 130.198 GPRESSURE: 46103000 -150.379 -218.152 68.3544 -399.302 -377.274 369.681 97.8574 486.121 130.447 PRESSAVG: 46103000 27.6059 1.27158 -47.8817 1.27158 -22.429 22.8864 -47.8817 22.8864 -1.65711 GPRESSAVG: 46103000 28.0317 0.776208 -44.5869 2.00498 -22.9592 23.1784 -46.4379 20.9502 -1.55399 TIMING: 46103000 CPU: 68777.4, 0.00929623/step Wall: 68777.4, 0.00929623/step, 10.0632 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46103000 1955.5856 10406.5265 6916.7028 83.8225 -81176.1546 370.5487 0.0000 0.0000 24442.1190 -37000.8495 310.6136 -61442.9685 -36818.5636 311.4709 -146.5343 -132.4020 349041.8927 1.1733 1.1728 LDB: ============= START OF LOAD BALANCING ============== 68782.6 LDB: ============== END OF LOAD BALANCING =============== 68782.6 LDB: =============== DONE WITH MIGRATION ================ 68782.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68783 LDB: Largest compute 238 load 0.041997 is 12.7% of average load 0.329546 LDB: Average compute 0.011245 is 3.4% of average load 0.329546 LDB: TIME 68783 LOAD: AVG 0.329546 MAX 0.353271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68783 LOAD: AVG 0.329546 MAX 0.353271 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68783 LOAD: AVG 0.329546 MAX 0.347086 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68783 LDB: =============== DONE WITH MIGRATION ================ 68783 Info: useSync: 1 useProxySync: 0 PRESSURE: 46103500 -10.4824 -225.111 -161.543 -225.111 193.207 79.0258 -161.543 79.0258 413.83 GPRESSURE: 46103500 91.326 -191.226 -30.1843 -267.518 159.282 199.565 -176.345 -8.45095 394.663 PRESSAVG: 46103500 -5.15861 0.233648 3.8689 0.233648 -10.1235 27.0081 3.8689 27.0081 9.05146 GPRESSAVG: 46103500 -5.29925 0.847402 2.82213 0.0671755 -10.6706 25.8627 5.48724 26.3913 7.68647 TIMING: 46103500 CPU: 68782, 0.00925436/step Wall: 68782, 0.00925436/step, 10.0166 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46103500 1949.4497 10528.6227 6950.2841 87.7652 -81411.6915 511.3767 0.0000 0.0000 24278.2888 -37105.9043 308.5317 -61384.1931 -36946.4886 310.2380 198.8518 215.0901 349008.1561 -2.0769 -2.7611 PRESSURE: 46104000 -286.947 75.2627 -166.038 75.2627 -77.0277 -228.752 -166.038 -228.752 -362.059 GPRESSURE: 46104000 -116.176 154.522 -183.892 114.354 -33.8039 -319.502 -88.2328 -164.173 -474.822 PRESSAVG: 46104000 19.9811 41.4294 -27.9271 41.4294 39.2447 -9.93239 -27.9271 -9.93239 33.3577 GPRESSAVG: 46104000 20.4252 40.1208 -26.8366 41.6468 37.2429 -7.96338 -29.3793 -9.70043 33.421 TIMING: 46104000 CPU: 68786.6, 0.00924909/step Wall: 68786.6, 0.00924909/step, 10.0096 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46104000 1926.4024 10597.2900 6970.6408 91.4944 -81200.7324 334.2969 0.0000 0.0000 24338.4071 -36942.2010 309.2956 -61280.6080 -36769.2377 310.7177 -242.0114 -208.2673 349345.0359 30.8612 30.3630 PRESSURE: 46104500 -72.3869 -250.057 24.7169 -250.057 -10.9214 -214.053 24.7169 -214.053 -609.16 GPRESSURE: 46104500 -93.4254 -244.488 72.1441 -268.516 -6.95261 -37.965 148.003 -61.9836 -504.136 PRESSAVG: 46104500 16.5908 10.484 -10.4492 10.484 18.8084 49.5441 -10.4492 49.5441 4.46147 GPRESSAVG: 46104500 16.425 12.7165 -8.99661 10.0832 20.4667 48.2187 -10.5349 50.2348 4.51763 TIMING: 46104500 CPU: 68791.3, 0.00930888/step Wall: 68791.3, 0.00930888/step, 10.073 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46104500 1939.0051 10387.9965 6898.5506 85.6418 -81413.1713 578.8045 0.0000 0.0000 24549.9446 -36973.2283 311.9839 -61523.1729 -36803.4563 310.8435 -230.8229 -201.5047 349907.8695 13.2869 13.8031 LDB: ============= START OF LOAD BALANCING ============== 68797.5 LDB: ============== END OF LOAD BALANCING =============== 68797.5 LDB: =============== DONE WITH MIGRATION ================ 68797.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68797.9 LDB: Largest compute 238 load 0.043103 is 13.1% of average load 0.328846 LDB: Average compute 0.011259 is 3.4% of average load 0.328846 LDB: TIME 68797.9 LOAD: AVG 0.328846 MAX 0.352925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68797.9 LOAD: AVG 0.328846 MAX 0.352925 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68797.9 LOAD: AVG 0.328846 MAX 0.346651 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68797.9 LDB: =============== DONE WITH MIGRATION ================ 68797.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46105000 WRITING COORDINATES TO RESTART FILE AT STEP 46105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46105000 -317.667 -9.95097 -136.316 -9.95097 485.508 -170.018 -136.316 -170.018 -319.54 GPRESSURE: 46105000 -210.609 108.198 4.15631 -81.8977 416.444 -180.748 -229.248 -169.637 -294.276 PRESSAVG: 46105000 -33.0638 -1.52324 -21.7531 -1.52324 73.4691 9.30607 -21.7531 9.30607 -12.722 GPRESSAVG: 46105000 -34.9658 -3.26272 -19.8607 -4.08829 74.497 9.58164 -21.7924 8.52832 -14.0266 TIMING: 46105000 CPU: 68796, 0.00949639/step Wall: 68796, 0.00949639/step, 10.2746 hours remaining, 3926.460938 MB of memory 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 1880.8358 10404.9745 6911.4785 99.5115 -81303.5110 550.4365 0.0000 0.0000 24298.2435 -37158.0308 308.7852 -61456.2742 -36987.6758 309.6134 -50.5664 -29.4806 349011.9075 9.2278 8.5016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46105000 PRESSURE: 46105500 -104.315 -39.7453 -306.248 -39.7453 -53.4202 -17.1898 -306.248 -17.1898 193.13 GPRESSURE: 46105500 107.767 -72.7008 -274.391 -67.4393 -226.602 -22.1263 -378.793 61.0935 210.83 PRESSAVG: 46105500 -59.1245 -31.8546 36.8881 -31.8546 43.1892 20.4903 36.8881 20.4903 -9.31859 GPRESSAVG: 46105500 -57.4701 -31.914 35.9885 -31.8291 43.3258 20.3109 35.9652 19.5494 -10.4653 TIMING: 46105500 CPU: 68800.7, 0.0093342/step Wall: 68800.7, 0.0093342/step, 10.0978 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46105500 1893.4804 10479.6874 6939.9125 86.1460 -81515.8981 697.5184 0.0000 0.0000 24262.4391 -37156.7144 308.3302 -61419.1536 -36980.7513 309.4563 11.7984 30.6649 349278.6606 -8.4180 -8.2032 PRESSURE: 46106000 -272.355 27.6391 -145.824 27.6391 319.691 -145.601 -145.824 -145.601 340.006 GPRESSURE: 46106000 -287.833 -158.132 -217.381 -67.9893 395.458 -139.685 -19.0905 -159.316 334.356 PRESSAVG: 46106000 -27.7027 -51.2075 -23.3249 -51.2075 41.5528 63.5662 -23.3249 63.5662 15.377 GPRESSAVG: 46106000 -28.075 -52.2791 -23.7991 -52.8385 41.3334 65.4053 -24.4546 63.1797 13.9717 TIMING: 46106000 CPU: 68805.3, 0.00924397/step Wall: 68805.3, 0.00924397/step, 9.99889 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46106000 1915.6293 10559.1193 6871.5482 82.8837 -81210.1015 438.3581 0.0000 0.0000 24225.6304 -37116.9326 307.8625 -61342.5630 -36939.2993 310.4648 129.1139 147.3268 348735.3281 9.7423 9.0767 PRESSURE: 46106500 -661.661 131.893 1.36931 131.893 -192.219 73.378 1.36931 73.378 79.0143 GPRESSURE: 46106500 -675.919 273.974 97.1051 40.4586 -85.2405 275.554 58.846 133.792 52.492 PRESSAVG: 46106500 -62.2462 2.06541 -33.3182 2.06541 19.8155 60.2297 -33.3182 60.2297 24.0467 GPRESSAVG: 46106500 -64.0405 0.539208 -31.736 4.14438 19.7946 60.5871 -34.1714 59.1333 24.5049 TIMING: 46106500 CPU: 68810, 0.00932941/step Wall: 68810, 0.00932941/step, 10.09 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46106500 1862.6450 10332.6652 6862.7458 90.0351 -81164.2658 350.9974 0.0000 0.0000 24587.8899 -37077.2873 312.4661 -61665.1773 -36887.9402 309.7878 -258.2886 -236.2224 349768.5158 -6.1280 -6.5804 LDB: ============= START OF LOAD BALANCING ============== 68812.4 LDB: ============== END OF LOAD BALANCING =============== 68812.4 LDB: =============== DONE WITH MIGRATION ================ 68812.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68812.8 LDB: Largest compute 454 load 0.043947 is 13.3% of average load 0.330947 LDB: Average compute 0.011270 is 3.4% of average load 0.330947 LDB: TIME 68812.8 LOAD: AVG 0.330947 MAX 0.353954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68812.8 LOAD: AVG 0.330947 MAX 0.353954 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68812.8 LOAD: AVG 0.330947 MAX 0.348677 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68812.8 LDB: =============== DONE WITH MIGRATION ================ 68812.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46107000 -230.873 -190.457 17.0097 -190.457 20.6637 32.0442 17.0097 32.0442 -71.7397 GPRESSURE: 46107000 -327.699 -185.925 0.956754 -153.063 1.66647 54.5372 -90.6614 16.1361 58.2733 PRESSAVG: 46107000 -59.114 -12.6343 39.4074 -12.6343 29.8072 -1.69014 39.4074 -1.69014 -0.00828985 GPRESSAVG: 46107000 -59.952 -10.7259 39.2928 -12.645 29.1929 -2.92932 40.3649 0.0749858 0.387718 TIMING: 46107000 CPU: 68814.6, 0.00927286/step Wall: 68814.6, 0.00927286/step, 10.0276 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46107000 1872.6750 10411.7077 6879.9905 91.4389 -81108.2301 235.0657 0.0000 0.0000 24252.4694 -37364.8829 308.2035 -61617.3523 -37182.4438 309.1490 -93.9831 -89.2530 349239.1495 -9.7717 -10.1238 PRESSURE: 46107500 -2.83928 -191.24 -98.2815 -191.24 -223.003 83.577 -98.2815 83.577 -97.196 GPRESSURE: 46107500 -7.04478 -237.434 -73.7496 -329.113 -98.1961 -20.9904 -98.0363 75.891 -141.417 PRESSAVG: 46107500 -51.8002 -7.76794 35.1191 -7.76794 13.7593 26.6647 35.1191 26.6647 -31.4906 GPRESSAVG: 46107500 -50.6655 -8.21694 34.4621 -6.92724 14.4634 26.2162 35.0689 28.1103 -31.3993 TIMING: 46107500 CPU: 68819.2, 0.00924825/step Wall: 68819.2, 0.00924824/step, 9.99966 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46107500 1876.8043 10401.9328 6914.7888 82.2772 -81604.8491 533.1875 0.0000 0.0000 24411.7188 -37384.1397 310.2273 -61795.8585 -37216.6129 309.5954 -107.6795 -82.2192 348858.7020 -23.1772 -22.5338 PRESSURE: 46108000 124.253 -13.1807 -119.223 -13.1807 626.328 -120.382 -119.223 -120.382 36.1641 GPRESSURE: 46108000 203.992 -1.55664 -54.5578 -52.0109 675.624 -153.977 4.05142 -129.336 47.8811 PRESSAVG: 46108000 -43.2434 31.5513 24.8643 31.5513 30.8804 -2.13665 24.8643 -2.13665 -16.9023 GPRESSAVG: 46108000 -42.4802 32.1254 24.7881 31.0775 32.2397 -0.819502 25.5715 -3.67698 -14.7914 TIMING: 46108000 CPU: 68823.9, 0.00924155/step Wall: 68823.9, 0.00924155/step, 9.99114 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46108000 1837.6402 10444.2354 6867.9480 101.5432 -81340.5466 580.3155 0.0000 0.0000 24308.1044 -37200.7598 308.9106 -61508.8643 -37017.0911 309.3633 262.2484 309.1657 349764.0536 -9.7551 -8.3440 LDB: ============= START OF LOAD BALANCING ============== 68827.2 LDB: ============== END OF LOAD BALANCING =============== 68827.2 LDB: =============== DONE WITH MIGRATION ================ 68827.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68827.6 LDB: Largest compute 590 load 0.042627 is 12.9% of average load 0.330378 LDB: Average compute 0.011284 is 3.4% of average load 0.330378 LDB: TIME 68827.6 LOAD: AVG 0.330378 MAX 0.35629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68827.6 LOAD: AVG 0.330378 MAX 0.35629 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68827.6 LOAD: AVG 0.330378 MAX 0.347705 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68827.6 LDB: =============== DONE WITH MIGRATION ================ 68827.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46108500 23.3345 -158.92 -71.8227 -158.92 -230.967 -50.2147 -71.8227 -50.2147 -511.555 GPRESSURE: 46108500 -71.869 -285.404 -73.0447 -75.4038 -159.347 12.8049 73.3202 56.8312 -408.761 PRESSAVG: 46108500 -23.6959 68.7579 5.4305 68.7579 71.6366 11.822 5.4305 11.822 -4.53221 GPRESSAVG: 46108500 -23.1413 66.896 4.91249 69.38 72.5866 10.4278 6.31469 11.8508 -3.07493 TIMING: 46108500 CPU: 68828.5, 0.0092746/step Wall: 68828.5, 0.0092746/step, 10.0256 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46108500 1880.9214 10427.8246 6909.1295 89.6156 -81400.5120 559.7778 0.0000 0.0000 24364.3007 -37168.9423 309.6247 -61533.2430 -36984.9991 309.1126 -239.7289 -213.3254 349396.4801 14.4695 15.4568 PRESSURE: 46109000 -56.6781 203.829 137.094 203.829 -104.578 -260.568 137.094 -260.568 -189.042 GPRESSURE: 46109000 -26.247 111.435 39.7627 -13.408 37.2243 -378.078 -10.8077 -171.433 -251.711 PRESSAVG: 46109000 -18.771 54.0137 36.9746 54.0137 43.7264 28.1977 36.9746 28.1977 -20.3249 GPRESSAVG: 46109000 -15.705 54.4243 37.4942 54.3218 43.2533 28.3189 37.0381 28.8009 -20.7945 TIMING: 46109000 CPU: 68833.1, 0.0092387/step Wall: 68833.1, 0.0092387/step, 9.9855 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46109000 1942.8221 10482.8425 6902.2703 95.0740 -81094.1502 413.7040 0.0000 0.0000 24347.0286 -36910.4088 309.4052 -61257.4374 -36734.4656 311.0694 -116.7659 -80.2445 351327.6451 1.5435 2.2513 PRESSURE: 46109500 21.037 75.966 -69.2636 75.966 400.278 -123.411 -69.2636 -123.411 115.286 GPRESSURE: 46109500 145.031 37.4725 -143.768 132.463 425.123 -148.398 -121.003 -194.948 78.8962 PRESSAVG: 46109500 -34.7366 -3.26324 27.9465 -3.26324 24.9575 -42.0827 27.9465 -42.0827 -5.04783 GPRESSAVG: 46109500 -34.5417 -4.6924 28.62 -1.37762 25.2035 -41.1899 27.3637 -41.4535 -4.95055 TIMING: 46109500 CPU: 68837.8, 0.0092754/step Wall: 68837.8, 0.0092754/step, 10.0239 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46109500 1904.7843 10493.5030 6913.1350 87.2309 -81501.8429 629.4588 0.0000 0.0000 24345.5019 -37128.2291 309.3858 -61473.7310 -36948.2273 310.8407 178.8671 216.3500 350644.0160 -4.9423 -4.7629 LDB: ============= START OF LOAD BALANCING ============== 68842.1 LDB: ============== END OF LOAD BALANCING =============== 68842.1 LDB: =============== DONE WITH MIGRATION ================ 68842.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68842.5 LDB: Largest compute 238 load 0.043459 is 13.2% of average load 0.330021 LDB: Average compute 0.011260 is 3.4% of average load 0.330021 LDB: TIME 68842.5 LOAD: AVG 0.330021 MAX 0.358715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68842.5 LOAD: AVG 0.330021 MAX 0.358715 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68842.5 LOAD: AVG 0.330021 MAX 0.347753 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68842.5 LDB: =============== DONE WITH MIGRATION ================ 68842.5 Info: useSync: 1 useProxySync: 0 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 258.495 -276.349 -347.514 -276.349 233.469 82.1887 -347.514 82.1887 161.991 GPRESSURE: 46110000 334.35 -225.44 -397.625 -245.655 264.915 5.40849 -343.867 -89.3631 144.45 PRESSAVG: 46110000 -29.9457 24.181 -0.383733 24.181 62.0901 -18.75 -0.383733 -18.75 -0.39293 GPRESSAVG: 46110000 -28.2152 22.2846 -1.15388 23.9128 61.4108 -18.1889 -1.23366 -20.4519 -1.23509 TIMING: 46110000 CPU: 68842.4, 0.00937866/step Wall: 68842.4, 0.00937866/step, 10.1342 hours remaining, 3926.460938 MB of memory 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 1942.7080 10457.0934 6868.5520 96.5561 -81686.0243 685.9368 0.0000 0.0000 24324.7928 -37310.3852 309.1226 -61635.1780 -37140.6753 309.9086 217.9852 247.9051 347836.0309 10.5838 10.6535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46110000 PRESSURE: 46110500 44.954 66.2821 -8.2035 66.2821 327.2 -139.283 -8.2035 -139.283 248.246 GPRESSURE: 46110500 61.3875 47.2137 49.2921 -67.4019 365.579 -40.0824 -54.2821 -214.163 227.922 PRESSAVG: 46110500 1.73982 24.3057 49.22 24.3057 72.2004 35.3334 49.22 35.3334 -10.2742 GPRESSAVG: 46110500 0.838406 23.3686 48.8906 21.7791 71.7301 36.4436 49.5596 36.9037 -12.275 TIMING: 46110500 CPU: 68847.1, 0.0092798/step Wall: 68847.1, 0.0092798/step, 10.026 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46110500 1874.1700 10404.3958 6800.4418 80.5948 -81674.4973 707.8596 0.0000 0.0000 24472.2017 -37334.8335 310.9959 -61807.0352 -37152.9184 309.3572 206.8001 218.2962 348925.0445 21.2220 20.0978 PRESSURE: 46111000 -81.1121 -89.6162 -181.615 -89.6162 140.362 -69.5961 -181.615 -69.5961 46.2022 GPRESSURE: 46111000 58.2781 -90.9916 -168.686 38.3949 180.469 -80.7842 -120.794 113.775 -26.7814 PRESSAVG: 46111000 -44.2191 29.4243 50.414 29.4243 65.3302 -47.6447 50.414 -47.6447 21.3907 GPRESSAVG: 46111000 -43.548 30.0643 50.4024 28.5678 65.388 -49.8809 49.4706 -49.0363 21.2086 TIMING: 46111000 CPU: 68851.7, 0.00925391/step Wall: 68851.7, 0.00925391/step, 9.9968 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46111000 1925.8118 10383.8399 6901.4275 94.1541 -81556.7519 572.5249 0.0000 0.0000 24435.7171 -37243.2764 310.5323 -61678.9936 -37063.5632 309.3386 35.1507 70.6553 349476.0528 14.1672 14.3495 LDB: ============= START OF LOAD BALANCING ============== 68856.9 LDB: ============== END OF LOAD BALANCING =============== 68856.9 LDB: =============== DONE WITH MIGRATION ================ 68856.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68857.3 LDB: Largest compute 238 load 0.043704 is 13.3% of average load 0.329828 LDB: Average compute 0.011285 is 3.4% of average load 0.329828 LDB: TIME 68857.3 LOAD: AVG 0.329828 MAX 0.35703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68857.3 LOAD: AVG 0.329828 MAX 0.35703 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68857.3 LOAD: AVG 0.329828 MAX 0.347744 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68857.3 LDB: =============== DONE WITH MIGRATION ================ 68857.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46111500 -286.759 -161.23 131.394 -161.23 -167.149 457.922 131.394 457.922 -483.274 GPRESSURE: 46111500 -210.865 -145.373 249.154 -293.356 -284.254 585.343 31.4325 289.995 -394.205 PRESSAVG: 46111500 11.5469 64.7283 -67.4185 64.7283 40.3854 -25.4902 -67.4185 -25.4902 11.3096 GPRESSAVG: 46111500 10.4044 64.1849 -66.7631 64.8348 40.3471 -26.1103 -66.6805 -22.6819 11.9252 TIMING: 46111500 CPU: 68856.4, 0.00928192/step Wall: 68856.4, 0.00928193/step, 10.0258 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46111500 1913.9581 10477.4783 6853.7309 85.0205 -81651.7964 537.4573 0.0000 0.0000 24306.3234 -37477.8279 308.8879 -61784.1514 -37306.4298 309.3917 -312.3940 -296.4410 348394.6315 21.0807 20.8922 PRESSURE: 46112000 -388.752 265.16 -11.0354 265.16 -152.099 84.1708 -11.0354 84.1708 -110.14 GPRESSURE: 46112000 -305.513 245.011 -9.33549 169.474 -96.1106 11.4347 40.3575 105.531 -153.647 PRESSAVG: 46112000 48.3975 -1.23702 -12.7932 -1.23702 -8.73504 -3.70688 -12.7932 -3.70688 -9.95968 GPRESSAVG: 46112000 48.7198 -2.48524 -13.9198 -0.680268 -7.29052 -3.39263 -11.2288 -2.93003 -10.678 TIMING: 46112000 CPU: 68861, 0.00931537/step Wall: 68861, 0.00931537/step, 10.0606 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46112000 1929.6534 10350.2993 6925.8458 85.8379 -81531.2751 438.1280 0.0000 0.0000 24425.2120 -37376.2988 310.3988 -61801.5108 -37206.8350 308.8338 -216.9969 -185.0901 348413.6024 9.9009 10.2504 PRESSURE: 46112500 206.272 263.207 -24.6646 263.207 -447.78 150.381 -24.6646 150.381 197.351 GPRESSURE: 46112500 367.259 294.307 -78.8634 182.811 -466.51 161.271 301.875 212.704 183.35 PRESSAVG: 46112500 17.7997 47.5071 -1.61378 47.5071 0.372144 -52.8307 -1.61378 -52.8307 36.0933 GPRESSAVG: 46112500 16.1561 49.3271 -1.99371 47.4891 -0.38215 -51.8759 -1.32231 -54.9401 36.1473 TIMING: 46112500 CPU: 68865.6, 0.0092716/step Wall: 68865.6, 0.0092716/step, 10.012 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46112500 1910.4580 10455.3537 6915.7724 84.1812 -81653.0974 651.1603 0.0000 0.0000 24248.0685 -37388.1033 308.1476 -61636.1718 -37213.3392 309.0408 -14.7190 28.0330 348607.3330 18.0884 17.3071 LDB: ============= START OF LOAD BALANCING ============== 68871.8 LDB: ============== END OF LOAD BALANCING =============== 68871.8 LDB: =============== DONE WITH MIGRATION ================ 68871.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68872.2 LDB: Largest compute 3084 load 0.042691 is 12.9% of average load 0.329911 LDB: Average compute 0.011280 is 3.4% of average load 0.329911 LDB: TIME 68872.2 LOAD: AVG 0.329911 MAX 0.354867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68872.2 LOAD: AVG 0.329911 MAX 0.354867 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68872.2 LOAD: AVG 0.329911 MAX 0.347391 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68872.2 LDB: =============== DONE WITH MIGRATION ================ 68872.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46113000 -20.013 208.207 246.562 208.207 -586.775 463.991 246.562 463.991 -78.3611 GPRESSURE: 46113000 -22.3171 383.761 232.458 42.7031 -508.941 241.173 180.544 361.44 -123.776 PRESSAVG: 46113000 -42.1892 43.5515 -17.8069 43.5515 51.7621 -67.4651 -17.8069 -67.4651 31.6784 GPRESSAVG: 46113000 -41.6121 43.8755 -17.1492 45.509 51.6475 -69.448 -18.5871 -66.9091 30.9246 TIMING: 46113000 CPU: 68870.3, 0.0093178/step Wall: 68870.3, 0.0093178/step, 10.0606 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46113000 1916.7917 10426.0495 6936.2374 81.8008 -81513.2501 531.5506 0.0000 0.0000 24314.4525 -37306.3678 308.9912 -61620.8202 -37135.6829 308.3590 -228.3830 -218.3446 349743.0030 13.7504 13.6533 PRESSURE: 46113500 220.499 -152.478 119.637 -152.478 200.977 193.626 119.637 193.626 -95.1082 GPRESSURE: 46113500 240.987 -193.099 -3.09799 -264.905 222.263 263.002 81.3229 213.151 -100.68 PRESSAVG: 46113500 6.73928 60.1456 10.5041 60.1456 19.61 26.564 10.5041 26.564 -13.2015 GPRESSAVG: 46113500 8.1921 61.5453 9.37662 58.1465 18.9717 27.9586 9.43603 25.0696 -12.4446 TIMING: 46113500 CPU: 68874.9, 0.00928464/step Wall: 68874.9, 0.00928464/step, 10.0235 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46113500 1929.7214 10510.1599 6932.0149 106.8399 -81348.9198 499.5883 0.0000 0.0000 24363.9345 -37006.6608 309.6200 -61370.5953 -36829.4982 309.8306 108.7891 120.8568 348992.9688 4.3826 4.9064 PRESSURE: 46114000 -70.333 -326.079 117.941 -326.079 -591.361 -131.445 117.941 -131.445 -131.087 GPRESSURE: 46114000 -203.134 -276.664 185.074 -292.296 -389.561 -177.834 71.0898 -295.386 -141.698 PRESSAVG: 46114000 -27.5478 31.1557 -49.5188 31.1557 5.01256 -48.5238 -49.5188 -48.5238 5.57219 GPRESSAVG: 46114000 -28.4777 30.2019 -49.985 29.8857 5.14893 -48.009 -49.3561 -46.6375 5.89567 TIMING: 46114000 CPU: 68879.6, 0.00926338/step Wall: 68879.6, 0.00926338/step, 9.99931 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46114000 1981.9617 10510.1965 6911.9727 94.8104 -81161.4469 446.8628 0.0000 0.0000 24304.6964 -36910.9464 308.8672 -61215.6428 -36742.1646 310.3963 -264.2602 -244.7975 349845.0229 -5.6543 -5.8110 PRESSURE: 46114500 9.73141 156.947 12.7908 156.947 -276.406 110.816 12.7908 110.816 -3.34926 GPRESSURE: 46114500 53.272 48.6895 105.271 187.979 -329.42 131.452 109.807 83.971 34.7713 PRESSAVG: 46114500 2.06304 20.6914 -24.7338 20.6914 5.77887 23.5938 -24.7338 23.5938 23.37 GPRESSAVG: 46114500 3.02737 20.7521 -24.3594 17.8985 3.94577 23.2945 -25.3031 24.5541 25.4139 TIMING: 46114500 CPU: 68884.2, 0.00927151/step Wall: 68884.2, 0.00927151/step, 10.0068 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46114500 1907.6841 10486.8689 6945.7505 100.5015 -81383.0429 465.6333 0.0000 0.0000 24489.3721 -36987.2323 311.2141 -61476.6044 -36810.0764 311.7042 -90.0081 -80.4587 349058.2311 10.4040 10.7957 LDB: ============= START OF LOAD BALANCING ============== 68886.7 LDB: ============== END OF LOAD BALANCING =============== 68886.7 LDB: =============== DONE WITH MIGRATION ================ 68886.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68887 LDB: Largest compute 238 load 0.045484 is 13.8% of average load 0.329696 LDB: Average compute 0.011274 is 3.4% of average load 0.329696 LDB: TIME 68887 LOAD: AVG 0.329696 MAX 0.356044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68887.1 LOAD: AVG 0.329696 MAX 0.356044 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68887.1 LOAD: AVG 0.329696 MAX 0.346612 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68887.1 LDB: =============== DONE WITH MIGRATION ================ 68887.1 Info: useSync: 1 useProxySync: 0 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 -163.817 9.75819 263.152 9.75819 321.182 117.814 263.152 117.814 -317.035 GPRESSURE: 46115000 -165.751 45.9103 363.836 -103.544 417.783 3.93249 264.452 115.376 -304.822 PRESSAVG: 46115000 -44.2229 15.578 -34.9001 15.578 31.6409 -20.6401 -34.9001 -20.6401 -2.44182 GPRESSAVG: 46115000 -42.726 15.0198 -33.9739 14.6558 31.4893 -20.3775 -33.493 -23.4213 -1.47499 TIMING: 46115000 CPU: 68888.9, 0.00932255/step Wall: 68888.9, 0.00932255/step, 10.0606 hours remaining, 3926.460938 MB of memory 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 1903.6019 10539.7704 6917.2663 88.5511 -81517.1520 432.0208 0.0000 0.0000 24481.3997 -37154.5420 311.1128 -61635.9416 -36973.9371 309.6110 -53.2235 -17.5967 348729.6694 -5.0079 -4.2372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46115000 PRESSURE: 46115500 -269.743 340.086 407.595 340.086 -201.238 -486.882 407.595 -486.882 -382.252 GPRESSURE: 46115500 -231.541 276.819 254.015 262.356 -75.8964 -404.469 283.057 -374.391 -508.438 PRESSAVG: 46115500 4.85187 39.2968 -21.7428 39.2968 25.6833 -3.40818 -21.7428 -3.40818 29.7442 GPRESSAVG: 46115500 5.46631 37.3012 -24.0325 38.7126 23.9559 -5.31493 -22.6178 -3.69598 29.3749 TIMING: 46115500 CPU: 68893.5, 0.00930043/step Wall: 68893.5, 0.00930043/step, 10.0354 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46115500 1892.9239 10462.3088 6952.0730 96.1555 -81294.6442 437.8992 0.0000 0.0000 24456.1178 -36997.1659 310.7915 -61453.2837 -36831.7154 309.7785 -284.4110 -271.9585 350086.7178 20.0931 19.5990 PRESSURE: 46116000 323.475 -137.901 349.291 -137.901 402.527 50.836 349.291 50.836 436.456 GPRESSURE: 46116000 181.079 -243.977 335.946 -366.113 683.045 -26.9263 209.009 3.81109 322.979 PRESSAVG: 46116000 -3.01371 41.0003 -32.1201 41.0003 -19.0604 -30.3996 -32.1201 -30.3996 -22.0023 GPRESSAVG: 46116000 -2.65365 41.8363 -32.3402 38.04 -18.6982 -28.4022 -32.8552 -30.225 -23.0623 TIMING: 46116000 CPU: 68898.2, 0.00925031/step Wall: 68898.2, 0.00925031/step, 9.98005 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46116000 1877.3780 10461.6485 6896.1327 85.3443 -81669.6618 782.2087 0.0000 0.0000 24458.8646 -37108.0851 310.8264 -61566.9497 -36934.3726 310.0669 387.4860 395.7008 349587.4292 -14.6921 -14.8047 LDB: ============= START OF LOAD BALANCING ============== 68901.5 LDB: ============== END OF LOAD BALANCING =============== 68901.5 LDB: =============== DONE WITH MIGRATION ================ 68901.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68901.9 LDB: Largest compute 1338 load 0.042635 is 13.0% of average load 0.328974 LDB: Average compute 0.011232 is 3.4% of average load 0.328974 LDB: TIME 68901.9 LOAD: AVG 0.328974 MAX 0.35269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68901.9 LOAD: AVG 0.328974 MAX 0.35269 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68901.9 LOAD: AVG 0.328974 MAX 0.344962 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68901.9 LDB: =============== DONE WITH MIGRATION ================ 68901.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46116500 8.09196 -81.7539 -26.258 -81.7539 159.422 -46.17 -26.258 -46.17 -142.682 GPRESSURE: 46116500 32.5954 119.09 -185.423 -181.394 267.675 -95.4495 113.501 -42.5448 -162.366 PRESSAVG: 46116500 -43.6281 32.3453 -18.4551 32.3453 28.0534 6.94279 -18.4551 6.94279 -15.4829 GPRESSAVG: 46116500 -43.0377 30.6335 -19.555 33.946 26.8788 7.95795 -19.7853 6.77737 -14.5987 TIMING: 46116500 CPU: 68902.8, 0.00928087/step Wall: 68902.8, 0.00928087/step, 10.0117 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46116500 1922.4787 10462.7141 6894.3687 92.3896 -81531.2456 617.0242 0.0000 0.0000 24427.5241 -37114.7461 310.4282 -61542.2702 -36930.8812 310.5178 8.2776 45.9680 349900.2941 -10.3525 -10.2525 PRESSURE: 46117000 -201.189 396.092 -343.913 396.092 -52.88 -336.372 -343.913 -336.372 -16.1271 GPRESSURE: 46117000 -242.704 275.025 -372.618 245.417 -23.1606 -310.243 -319.961 -271.748 45.4775 PRESSAVG: 46117000 -80.4976 46.0656 25.5437 46.0656 60.5868 3.73677 25.5437 3.73677 18.2218 GPRESSAVG: 46117000 -79.435 44.3958 24.6115 43.765 61.1839 3.69801 26.5976 5.42444 17.4776 TIMING: 46117000 CPU: 68907.4, 0.00921529/step Wall: 68907.4, 0.00921529/step, 9.93971 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46117000 1869.2012 10513.9629 6905.0940 74.7579 -81458.4177 684.2193 0.0000 0.0000 24385.3808 -37025.8015 309.8926 -61411.1823 -36847.3029 310.5790 -90.0653 -73.4624 350162.1945 -0.5630 -0.2578 PRESSURE: 46117500 317.184 187.946 61.0263 187.946 162.73 256.909 61.0263 256.909 -528.319 GPRESSURE: 46117500 256.846 -14.8213 -23.4672 20.466 186.075 154.747 104.732 339.916 -459.264 PRESSAVG: 46117500 -48.7771 -57.207 -79.2176 -57.207 29.1499 41.2682 -79.2176 41.2682 -8.14274 GPRESSAVG: 46117500 -48.0215 -55.0636 -79.6194 -55.0884 30.3492 40.253 -80.6003 40.6189 -8.55648 TIMING: 46117500 CPU: 68912, 0.00922373/step Wall: 68912, 0.00922373/step, 9.94753 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46117500 1911.3138 10460.9265 6877.3568 86.1920 -81321.4025 474.1440 0.0000 0.0000 24382.8321 -37128.6373 309.8602 -61511.4694 -36944.6046 309.9407 -16.1353 -5.4475 349985.6086 -9.2566 -8.7429 LDB: ============= START OF LOAD BALANCING ============== 68916.3 LDB: ============== END OF LOAD BALANCING =============== 68916.3 LDB: =============== DONE WITH MIGRATION ================ 68916.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68916.7 LDB: Largest compute 3084 load 0.045257 is 13.8% of average load 0.328078 LDB: Average compute 0.011247 is 3.4% of average load 0.328078 LDB: TIME 68916.7 LOAD: AVG 0.328078 MAX 0.353232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68916.7 LOAD: AVG 0.328078 MAX 0.353232 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68916.7 LOAD: AVG 0.328078 MAX 0.345895 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68916.7 LDB: =============== DONE WITH MIGRATION ================ 68916.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46118000 565.83 35.7894 -103.266 35.7894 77.066 89.5001 -103.266 89.5001 -101.253 GPRESSURE: 46118000 654.859 97.9719 -171.711 -124.937 7.64847 -21.4959 -64.3424 92.3944 -14.2097 PRESSAVG: 46118000 -25.1406 -25.0459 -25.2884 -25.0459 54.9722 11.9197 -25.2884 11.9197 -16.577 GPRESSAVG: 46118000 -25.2256 -26.1634 -27.7273 -25.7337 53.0804 11.1382 -24.7274 9.79339 -16.2535 TIMING: 46118000 CPU: 68916.7, 0.00928443/step Wall: 68916.7, 0.00928443/step, 10.0117 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46118000 1933.8481 10437.3904 6947.1386 83.2973 -81513.6734 603.7031 0.0000 0.0000 24438.4532 -37069.8427 310.5670 -61508.2959 -36887.7602 309.0667 180.5478 216.0993 349570.0296 4.4182 3.8671 PRESSURE: 46118500 553.121 -124.159 -42.1802 -124.159 158.368 70.4552 -42.1802 70.4552 -41.3665 GPRESSURE: 46118500 543.199 -51.4302 -82.8278 57.2475 103.115 129.429 26.5646 -151.817 121.768 PRESSAVG: 46118500 18.8923 7.84526 18.6364 7.84526 27.279 -49.6487 18.6364 -49.6487 -16.5368 GPRESSAVG: 46118500 18.0639 6.91446 18.6725 7.74426 27.7442 -49.0852 17.6902 -48.7157 -15.4433 TIMING: 46118500 CPU: 68921.3, 0.00931201/step Wall: 68921.3, 0.00931201/step, 10.0402 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46118500 1862.5879 10354.0169 6925.1467 89.8604 -81601.2351 628.2656 0.0000 0.0000 24593.4948 -37147.8628 312.5373 -61741.3576 -36962.6284 310.3555 223.3743 256.0275 349347.1846 9.8782 10.1216 PRESSURE: 46119000 -254.477 -472.865 230.858 -472.865 -330.282 -3.574 230.858 -3.574 -387.791 GPRESSURE: 46119000 -360.542 -302.753 245.658 -256.761 -264.027 -21.9335 207.3 10.9984 -304.29 PRESSAVG: 46119000 -27.1748 -5.02539 -12.2575 -5.02539 -2.52348 -17.0451 -12.2575 -17.0451 -17.4994 GPRESSAVG: 46119000 -29.5813 -6.77345 -14.2396 -3.7737 -2.26553 -19.0663 -13.1038 -15.4939 -16.6332 TIMING: 46119000 CPU: 68925.9, 0.00926482/step Wall: 68925.9, 0.00926482/step, 9.98799 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46119000 1887.9425 10534.4770 6845.9894 96.6812 -81392.2412 557.7208 0.0000 0.0000 24472.3977 -36997.0325 310.9984 -61469.4303 -36813.4499 310.5496 -324.1835 -309.6199 350569.9369 -15.7326 -16.1600 LDB: ============= START OF LOAD BALANCING ============== 68931.2 LDB: ============== END OF LOAD BALANCING =============== 68931.2 LDB: =============== DONE WITH MIGRATION ================ 68931.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68931.5 LDB: Largest compute 3084 load 0.045360 is 13.8% of average load 0.327958 LDB: Average compute 0.011188 is 3.4% of average load 0.327958 LDB: TIME 68931.5 LOAD: AVG 0.327958 MAX 0.352684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68931.6 LOAD: AVG 0.327958 MAX 0.352684 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68931.6 LOAD: AVG 0.327958 MAX 0.345322 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68931.6 LDB: =============== DONE WITH MIGRATION ================ 68931.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46119500 115.152 -27.8973 -60.4494 -27.8973 -87.0559 -58.9295 -60.4494 -58.9295 377.505 GPRESSURE: 46119500 146.915 -99.8886 100.243 -107.143 -82.0129 -173.81 -78.2211 -189.545 338.157 PRESSAVG: 46119500 -53.2615 43.7616 36.6679 43.7616 -16.5602 12.7149 36.6679 12.7149 6.72496 GPRESSAVG: 46119500 -53.7059 42.9624 36.9773 42.5525 -15.9893 12.7371 37.334 10.1081 8.32806 TIMING: 46119500 CPU: 68930.6, 0.00926769/step Wall: 68930.6, 0.00926769/step, 9.9898 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46119500 1955.3206 10416.3639 6940.1299 101.5933 -81518.3067 678.3408 0.0000 0.0000 24663.1332 -36763.4250 313.4223 -61426.5582 -36585.7703 309.8188 135.2002 134.3530 350403.9975 -21.0322 -20.4557 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 -232.387 -53.7207 -297.283 -53.7207 198.696 -162.771 -297.283 -162.771 256.978 GPRESSURE: 46120000 -82.3 -119.513 -274.61 159.889 104.715 -84.652 -288.909 -70.5574 246.17 PRESSAVG: 46120000 6.04397 1.59461 29.1856 1.59461 15.8092 -0.954094 29.1856 -0.954094 -16.0407 GPRESSAVG: 46120000 6.69713 2.83129 26.3877 1.90409 14.9914 -1.44196 29.7942 1.05382 -15.8589 TIMING: 46120000 CPU: 68935.2, 0.0092451/step Wall: 68935.2, 0.0092451/step, 9.96417 hours remaining, 3926.460938 MB of memory 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 1892.5495 10544.3067 6907.9881 85.5869 -81572.3619 691.2067 0.0000 0.0000 24543.7649 -36906.9591 311.9054 -61450.7240 -36725.8452 311.0717 74.4287 89.5282 350137.7834 1.9375 1.9432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46120000 PRESSURE: 46120500 134.846 244.169 -290.032 244.169 -15.0508 -160.197 -290.032 -160.197 -246.596 GPRESSURE: 46120500 240.404 291.099 -201.649 51.7753 -24.2718 -195.426 -331.082 -67.9108 -270.488 PRESSAVG: 46120500 -5.49784 50.9398 24.6976 50.9398 -42.6359 -83.1066 24.6976 -83.1066 14.7668 GPRESSAVG: 46120500 -5.24046 51.0666 23.2213 49.0906 -42.852 -81.8875 22.8188 -84.1155 17.7005 TIMING: 46120500 CPU: 68939.9, 0.00933978/step Wall: 68939.9, 0.00933978/step, 10.0649 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46120500 1870.0577 10362.4662 6932.3445 88.0014 -81147.6387 434.8433 0.0000 0.0000 24446.3096 -37013.6160 310.6669 -61459.9256 -36840.2460 310.5227 -42.2669 -18.1186 350963.5367 -11.1223 -10.1307 LDB: ============= START OF LOAD BALANCING ============== 68946 LDB: ============== END OF LOAD BALANCING =============== 68946 LDB: =============== DONE WITH MIGRATION ================ 68946 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68946.4 LDB: Largest compute 238 load 0.042322 is 12.9% of average load 0.329023 LDB: Average compute 0.011239 is 3.4% of average load 0.329023 LDB: TIME 68946.4 LOAD: AVG 0.329023 MAX 0.354111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68946.4 LOAD: AVG 0.329023 MAX 0.354111 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68946.4 LOAD: AVG 0.329023 MAX 0.346303 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68946.4 LDB: =============== DONE WITH MIGRATION ================ 68946.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46121000 -359.2 -17.8279 44.6572 -17.8279 81.905 -41.378 44.6572 -41.378 55.337 GPRESSURE: 46121000 -143.3 -22.0495 35.9644 77.9856 13.5166 -124.757 43.5107 -58.3563 0.264923 PRESSAVG: 46121000 50.4203 -8.79188 -5.34119 -8.79188 -63.6702 -59.1014 -5.34119 -59.1014 -4.33218 GPRESSAVG: 46121000 52.4899 -10.6023 -5.19689 -11.1829 -63.2343 -60.3713 -5.75753 -58.9188 -5.11696 TIMING: 46121000 CPU: 68944.5, 0.00928277/step Wall: 68944.5, 0.00928277/step, 10.0022 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46121000 1887.2180 10354.4505 6890.7509 91.0023 -81313.4516 426.2035 0.0000 0.0000 24402.0518 -37261.7746 310.1044 -61663.8264 -37086.6439 309.5099 -73.9860 -43.1728 349238.4614 -5.8607 -5.2871 PRESSURE: 46121500 289.829 -110.302 -250.475 -110.302 37.5207 98.3116 -250.475 98.3116 421.836 GPRESSURE: 46121500 258.962 -116.27 -241.805 -126.417 129.27 88.3679 -323.185 53.3763 420.037 PRESSAVG: 46121500 -15.6963 -17.4137 31.1549 -17.4137 -1.69651 -12.7671 31.1549 -12.7671 1.93525 GPRESSAVG: 46121500 -16.7202 -14.7923 31.7863 -17.0993 -1.05494 -12.6164 32.9829 -15.0615 1.99625 TIMING: 46121500 CPU: 68949.1, 0.00924997/step Wall: 68949.1, 0.00924997/step, 9.96556 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46121500 1912.3317 10422.8348 6959.1945 103.4092 -81539.2307 617.4118 0.0000 0.0000 24460.8133 -37063.2353 310.8512 -61524.0487 -36882.9714 309.3008 249.7286 269.4233 349029.3178 -5.1525 -5.2596 PRESSURE: 46122000 484.718 -73.8016 -58.127 -73.8016 139.196 165.888 -58.127 165.888 -303.298 GPRESSURE: 46122000 552.294 -26.1463 7.28195 -52.2179 86.4853 19.1192 -208.722 139.349 -229.152 PRESSAVG: 46122000 27.0473 -5.28312 -65.1231 -5.28312 -9.23892 71.1462 -65.1231 71.1462 21.1914 GPRESSAVG: 46122000 27.3601 -4.16229 -64.9904 -3.58368 -7.38575 71.1136 -67.5335 71.1102 21.7842 TIMING: 46122000 CPU: 68953.8, 0.00927364/step Wall: 68953.8, 0.00927364/step, 9.98978 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46122000 1854.1772 10408.2244 6948.3816 96.7465 -81331.1449 360.0117 0.0000 0.0000 24542.4300 -37121.1736 311.8884 -61663.6036 -36940.2976 310.0270 106.8720 136.5424 348460.1089 12.9999 13.9195 PRESSURE: 46122500 218.298 214.145 -106.688 214.145 338.543 -31.4685 -106.688 -31.4685 18.8546 GPRESSURE: 46122500 406.352 168.944 -95.5726 219.408 230.742 -30.4068 -137.862 -43.4474 -55.4816 PRESSAVG: 46122500 -0.812552 -26.0572 -34.2369 -26.0572 -12.3385 16.6083 -34.2369 16.6083 -2.99598 GPRESSAVG: 46122500 -1.64481 -26.6456 -33.713 -26.6087 -9.95406 17.068 -34.5364 17.6659 -3.69514 TIMING: 46122500 CPU: 68958.4, 0.00929496/step Wall: 68958.4, 0.00929496/step, 10.0114 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46122500 1911.2567 10419.3657 6919.4331 96.4778 -81479.4956 565.6002 0.0000 0.0000 24289.7016 -37277.6606 308.6767 -61567.3621 -37106.4560 310.0064 191.8985 193.8708 347997.5609 -5.3824 -5.0980 LDB: ============= START OF LOAD BALANCING ============== 68960.9 LDB: ============== END OF LOAD BALANCING =============== 68960.9 LDB: =============== DONE WITH MIGRATION ================ 68960.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68961.3 LDB: Largest compute 3083 load 0.043980 is 13.3% of average load 0.331352 LDB: Average compute 0.011265 is 3.4% of average load 0.331352 LDB: TIME 68961.3 LOAD: AVG 0.331352 MAX 0.356001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68961.3 LOAD: AVG 0.331352 MAX 0.356001 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68961.3 LOAD: AVG 0.331352 MAX 0.349205 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68961.3 LDB: =============== DONE WITH MIGRATION ================ 68961.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46123000 33.1089 -88.5243 -90.7087 -88.5243 -20.2465 319.724 -90.7087 319.724 -292.42 GPRESSURE: 46123000 22.6105 -266.845 -34.1461 60.5159 85.6625 371.496 119.192 207.782 -287.577 PRESSAVG: 46123000 -2.36192 0.877792 -20.867 0.877792 29.585 82.6685 -20.867 82.6685 14.9486 GPRESSAVG: 46123000 -2.29257 0.751087 -23.127 0.410483 30.6406 81.6327 -18.5051 81.1778 13.8075 TIMING: 46123000 CPU: 68963.1, 0.00928889/step Wall: 68963.1, 0.00928889/step, 10.0036 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46123000 1962.8916 10321.8548 6877.3238 84.2649 -81857.5507 976.5380 0.0000 0.0000 24245.3388 -37389.3387 308.1129 -61634.6775 -37224.0497 308.5324 -93.1858 -59.7681 349251.5763 14.0572 14.0518 PRESSURE: 46123500 -17.8736 224.441 491.196 224.441 281.512 190.259 491.196 190.259 -324.052 GPRESSURE: 46123500 52.263 372.019 356.898 294.323 241.048 143.924 285.028 72.6814 -353.522 PRESSAVG: 46123500 63.407 -27.9468 17.5475 -27.9468 -39.3288 24.0039 17.5475 24.0039 -21.913 GPRESSAVG: 46123500 64.0568 -30.346 18.8138 -27.269 -39.0794 23.9927 19.3314 24.1904 -22.533 TIMING: 46123500 CPU: 68967.7, 0.00926363/step Wall: 68967.7, 0.00926363/step, 9.97513 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46123500 1867.6284 10337.2169 6912.1133 87.3170 -81441.2362 627.7516 0.0000 0.0000 24188.8814 -37420.3276 307.3955 -61609.2090 -37246.6507 307.8787 -20.1379 -20.0705 349728.7733 0.7217 0.8148 PRESSURE: 46124000 -247.844 -26.9702 242.064 -26.9702 -422.016 151.427 242.064 151.427 331.989 GPRESSURE: 46124000 -281.127 -223.012 142.222 137.806 -336.97 102.189 110.091 -18.4603 267.711 PRESSAVG: 46124000 72.4831 -22.1502 45.8724 -22.1502 -19.539 115.017 45.8724 115.017 23.9934 GPRESSAVG: 46124000 72.1263 -22.8086 45.6015 -21.6323 -19.5207 114.027 46.1678 113.093 24.7786 TIMING: 46124000 CPU: 68972.3, 0.00925767/step Wall: 68972.3, 0.00925767/step, 9.96742 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46124000 1910.6471 10291.1873 6878.5534 86.4553 -81187.0757 418.2058 0.0000 0.0000 24068.7312 -37533.2956 305.8686 -61602.0268 -37359.7355 308.4234 -112.6236 -116.7955 349710.4882 25.6458 25.7947 LDB: ============= START OF LOAD BALANCING ============== 68975.7 LDB: ============== END OF LOAD BALANCING =============== 68975.7 LDB: =============== DONE WITH MIGRATION ================ 68975.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68976.1 LDB: Largest compute 1040 load 0.043720 is 13.2% of average load 0.330782 LDB: Average compute 0.011283 is 3.4% of average load 0.330782 LDB: TIME 68976.1 LOAD: AVG 0.330782 MAX 0.358318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68976.1 LOAD: AVG 0.330782 MAX 0.358318 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68976.1 LOAD: AVG 0.330782 MAX 0.346981 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68976.1 LDB: =============== DONE WITH MIGRATION ================ 68976.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46124500 69 -116.069 38.6749 -116.069 594.708 -196.361 38.6749 -196.361 -234.412 GPRESSURE: 46124500 11.5524 -85.1835 109.829 -141.548 677.406 -446.661 -209.907 -256.699 -194.146 PRESSAVG: 46124500 -8.13092 -17.8594 24.9452 -17.8594 55.0406 15.6598 24.9452 15.6598 -19.6318 GPRESSAVG: 46124500 -7.2709 -16.7847 24.1452 -19.4735 56.4096 15.1372 24.2229 18.6231 -19.8918 TIMING: 46124500 CPU: 68976.9, 0.00925174/step Wall: 68976.9, 0.00925174/step, 9.95975 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46124500 1869.2463 10413.0527 6950.3437 82.6051 -81363.5088 625.4225 0.0000 0.0000 24377.3789 -37045.4596 309.7909 -61422.8385 -36872.2268 308.9472 143.0987 164.9376 349814.4908 9.0926 9.7490 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 207.477 -91.6803 113.946 -91.6803 485.982 189.13 113.946 189.13 483.34 GPRESSURE: 46125000 271.785 -57.5956 22.4611 -115.59 486.211 86.0823 182.067 180.101 495.117 PRESSAVG: 46125000 -78.7711 13.9342 -30.0019 13.9342 60.4618 39.4824 -30.0019 39.4824 -8.19863 GPRESSAVG: 46125000 -77.546 13.4324 -31.5089 12.6176 60.156 38.858 -29.4825 39.1027 -7.62157 TIMING: 46125000 CPU: 68981.6, 0.00938513/step Wall: 68981.6, 0.00938513/step, 10.102 hours remaining, 3926.460938 MB of memory 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 1878.9905 10553.4629 6922.6393 99.6158 -81516.6103 788.8617 0.0000 0.0000 24473.6792 -36799.3610 311.0147 -61273.0402 -36619.4569 310.5095 392.2663 417.7044 350092.3517 -8.8360 -8.3372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46125000 PRESSURE: 46125500 -223.469 140.699 -72.3772 140.699 626.99 161.597 -72.3772 161.597 -440.222 GPRESSURE: 46125500 -216.388 342.097 -16.3754 141.282 641.795 187.618 -171.795 195.016 -418.743 PRESSAVG: 46125500 -56.2591 -15.1748 -11.3971 -15.1748 34.8789 65.7952 -11.3971 65.7952 -20.7847 GPRESSAVG: 46125500 -56.8425 -14.8094 -9.18993 -12.5385 34.5777 66.2489 -10.7918 66.6846 -22.0295 TIMING: 46125500 CPU: 68986.3, 0.00929537/step Wall: 68986.3, 0.00929537/step, 10.0041 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46125500 1923.4572 10485.0006 6974.4246 99.3498 -81289.6315 349.7087 0.0000 0.0000 24298.8586 -37158.8320 308.7931 -61457.6907 -36981.6547 311.0713 -12.2336 2.2214 349516.2253 -14.0550 -14.7647 LDB: ============= START OF LOAD BALANCING ============== 68990.6 LDB: ============== END OF LOAD BALANCING =============== 68990.6 LDB: =============== DONE WITH MIGRATION ================ 68990.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68991 LDB: Largest compute 454 load 0.043480 is 13.2% of average load 0.329081 LDB: Average compute 0.011227 is 3.4% of average load 0.329081 LDB: TIME 68991 LOAD: AVG 0.329081 MAX 0.357095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 68991 LOAD: AVG 0.329081 MAX 0.357095 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 68991 LOAD: AVG 0.329081 MAX 0.346586 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 68991 LDB: =============== DONE WITH MIGRATION ================ 68991 Info: useSync: 1 useProxySync: 0 PRESSURE: 46126000 484.163 199.71 -29.3676 199.71 -408.585 366.052 -29.3676 366.052 -368.912 GPRESSURE: 46126000 375.436 136.307 -43.135 109.999 -217.734 412.42 -50.3622 291.917 -450.178 PRESSAVG: 46126000 28.8195 30.9216 59.4926 30.9216 47.83 50.4822 59.4926 50.4822 -3.25989 GPRESSAVG: 46126000 27.8066 32.2739 58.9819 31.0549 48.3375 49.3105 57.135 49.1053 -1.47935 TIMING: 46126000 CPU: 68990.9, 0.00930545/step Wall: 68990.9, 0.00930545/step, 10.0137 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46126000 1921.8218 10448.1368 6938.4622 92.1766 -81514.6166 734.0467 0.0000 0.0000 24403.3631 -36976.6094 310.1211 -61379.9725 -36804.8729 310.4858 -97.7778 -97.4920 349497.7941 24.4632 24.8883 PRESSURE: 46126500 100.4 -330.711 85.1805 -330.711 39.8944 -295.569 85.1805 -295.569 -4.40553 GPRESSURE: 46126500 165.154 -295.711 96.9471 -410.302 12.5926 -551.567 57.407 -231.223 21.8997 PRESSAVG: 46126500 -39.2325 -14.9146 56.0386 -14.9146 6.16459 59.382 56.0386 59.382 -1.68139 GPRESSAVG: 46126500 -38.807 -16.2969 56.364 -13.448 7.48067 58.3736 57.3923 59.2187 -1.44513 TIMING: 46126500 CPU: 68995.6, 0.00924712/step Wall: 68995.6, 0.00924712/step, 9.94965 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46126500 1914.5216 10408.1928 6923.6326 90.0496 -81046.5744 480.0459 0.0000 0.0000 24329.3678 -36900.7641 309.1808 -61230.1319 -36726.5507 310.7036 45.2964 66.5489 350972.0904 -11.5831 -10.9238 PRESSURE: 46127000 -262.747 46.6167 57.3073 46.6167 -579.502 144.451 57.3073 144.451 -394.134 GPRESSURE: 46127000 -189.491 26.7063 228.377 -64.4817 -628.705 69.8797 112.931 132.394 -304.573 PRESSAVG: 46127000 -11.3349 -68.7277 26.0387 -68.7277 17.9026 4.30262 26.0387 4.30262 29.2764 GPRESSAVG: 46127000 -12.08 -68.4377 26.6363 -69.7632 17.4227 5.62126 25.6971 5.04349 28.8497 TIMING: 46127000 CPU: 69000.2, 0.00923845/step Wall: 69000.2, 0.00923845/step, 9.93903 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46127000 1902.0772 10378.3764 6900.4815 87.9393 -81248.6181 522.4789 0.0000 0.0000 24459.1611 -36998.1038 310.8302 -61457.2649 -36816.3881 310.6656 -412.1277 -374.2564 349578.7855 11.9480 11.3975 LDB: ============= START OF LOAD BALANCING ============== 69005.4 LDB: ============== END OF LOAD BALANCING =============== 69005.4 LDB: =============== DONE WITH MIGRATION ================ 69005.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69005.8 LDB: Largest compute 3083 load 0.042211 is 12.8% of average load 0.329040 LDB: Average compute 0.011252 is 3.4% of average load 0.329040 LDB: TIME 69005.8 LOAD: AVG 0.32904 MAX 0.360652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69005.8 LOAD: AVG 0.32904 MAX 0.360652 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69005.8 LOAD: AVG 0.32904 MAX 0.346392 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69005.8 LDB: =============== DONE WITH MIGRATION ================ 69005.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46127500 -164.854 156.901 -279.433 156.901 -687.187 -65.4286 -279.433 -65.4286 -358.018 GPRESSURE: 46127500 -139.392 -41.7954 -140.543 2.02649 -706.893 -38.0256 -325.947 -83.0466 -277.783 PRESSAVG: 46127500 26.2635 -17.2939 57.2909 -17.2939 26.6824 -4.79464 57.2909 -4.79464 26.897 GPRESSAVG: 46127500 26.3219 -16.4725 56.4463 -17.797 27.2128 -3.68045 56.7484 -4.00976 27.9532 TIMING: 46127500 CPU: 69004.8, 0.00927719/step Wall: 69004.8, 0.00927719/step, 9.97942 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46127500 1940.2418 10475.1927 6900.2225 97.9459 -81242.5068 529.5086 0.0000 0.0000 24397.4413 -36901.9543 310.0459 -61299.3955 -36726.3943 311.2038 -403.3532 -374.6893 349509.9609 26.6143 27.1627 PRESSURE: 46128000 285.732 40.6729 9.89896 40.6729 -202.23 64.0389 9.89896 64.0389 -281.102 GPRESSURE: 46128000 235.04 114.396 -59.763 66.4144 -225.002 28.9111 -4.2298 168.493 -199.904 PRESSAVG: 46128000 5.58202 -41.3818 25.1232 -41.3818 -12.1373 0.000799566 25.1232 0.000799558 7.65584 GPRESSAVG: 46128000 7.98523 -42.338 26.4424 -43.3794 -12.8193 0.271883 25.7837 -2.40414 6.21739 TIMING: 46128000 CPU: 69009.5, 0.00931236/step Wall: 69009.5, 0.00931236/step, 10.016 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46128000 1891.7322 10521.8454 6897.2286 95.0298 -81161.4290 325.3104 0.0000 0.0000 24444.5952 -36985.6875 310.6451 -61430.2827 -36811.7662 310.9681 -65.8669 -63.2886 349675.1355 0.3668 0.4611 PRESSURE: 46128500 -414.642 31.7495 185.771 31.7495 26.449 609.557 185.771 609.557 269.015 GPRESSURE: 46128500 -382.659 67.0913 159.277 -139.368 52.9303 519.649 137.757 525.834 296.76 PRESSAVG: 46128500 -8.14452 -9.34141 -51.6618 -9.34141 -5.37813 -10.7614 -51.6618 -10.7614 10.7331 GPRESSAVG: 46128500 -9.76299 -8.69853 -51.763 -9.10847 -4.71506 -11.6053 -52.2989 -11.0717 10.5601 TIMING: 46128500 CPU: 69014.1, 0.00922537/step Wall: 69014.1, 0.00922537/step, 9.92111 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46128500 1867.8615 10511.2157 6937.0140 86.4881 -81539.5841 563.4290 0.0000 0.0000 24502.3517 -37071.2240 311.3791 -61573.5758 -36887.0743 310.1429 -39.7262 -10.9896 349911.5129 -0.9298 -1.3060 LDB: ============= START OF LOAD BALANCING ============== 69020.3 LDB: ============== END OF LOAD BALANCING =============== 69020.3 LDB: =============== DONE WITH MIGRATION ================ 69020.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69020.7 LDB: Largest compute 590 load 0.044222 is 13.4% of average load 0.330100 LDB: Average compute 0.011286 is 3.4% of average load 0.330100 LDB: TIME 69020.7 LOAD: AVG 0.3301 MAX 0.358372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69020.7 LOAD: AVG 0.3301 MAX 0.358372 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69020.7 LOAD: AVG 0.3301 MAX 0.347991 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69020.7 LDB: =============== DONE WITH MIGRATION ================ 69020.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46129000 287.296 47.9909 83.5462 47.9909 -180.999 132.661 83.5462 132.661 199.527 GPRESSURE: 46129000 354.57 21.6223 72.0131 65.0407 -202.489 181.797 -22.9241 155.707 290.198 PRESSAVG: 46129000 111.707 -34 -28.9651 -34 -27.6276 2.89975 -28.9651 2.89975 0.995309 GPRESSAVG: 46129000 111.969 -34.5513 -30.0212 -34.3759 -28.4816 3.35187 -28.1071 1.77403 0.0863703 TIMING: 46129000 CPU: 69018.8, 0.00936588/step Wall: 69018.8, 0.00936588/step, 10.0709 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46129000 1951.0771 10437.6944 6931.4008 85.5872 -81476.1708 604.1327 0.0000 0.0000 24456.4448 -37009.8336 310.7957 -61466.2785 -36832.9360 310.3466 101.9412 147.4261 348990.9750 28.3581 27.8580 PRESSURE: 46129500 430.133 -64.7621 -136.177 -64.7621 302.134 -181.043 -136.177 -181.043 -509.667 GPRESSURE: 46129500 479.631 -18.0902 -209.017 -49.5688 211.627 -50.7539 97.541 -3.56404 -413.611 PRESSAVG: 46129500 19.6648 -6.09662 39.8294 -6.09662 -57.5069 30.7673 39.8294 30.7673 -9.20934 GPRESSAVG: 46129500 22.4596 -4.95227 39.0852 -5.59071 -56.2158 31.2103 38.3306 32.1451 -9.88518 TIMING: 46129500 CPU: 69023.4, 0.00925318/step Wall: 69023.4, 0.00925318/step, 9.94846 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46129500 1890.0559 10318.0875 6885.1427 95.9106 -81439.8951 504.1537 0.0000 0.0000 24444.4699 -37302.0748 310.6435 -61746.5446 -37114.3249 310.9250 74.2001 92.5492 349243.5301 -15.6838 -14.5471 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 627.439 -166.569 -417.076 -166.569 646.141 -115.66 -417.076 -115.66 575.971 GPRESSURE: 46130000 507.732 -105.919 -477.221 -7.74112 774.741 -183.403 -504.459 -227.85 580.289 PRESSAVG: 46130000 37.1571 -17.9369 -47.6691 -17.9369 -84.0212 -12.1699 -47.6691 -12.1699 -4.55898 GPRESSAVG: 46130000 36.3265 -19.9667 -48.6743 -17.0997 -84.0385 -12.0724 -47.7264 -14.3215 -4.46675 TIMING: 46130000 CPU: 69028, 0.00925941/step Wall: 69028, 0.00925941/step, 9.95387 hours remaining, 3926.460938 MB of memory 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 1889.4122 10464.2857 6949.3429 82.2813 -81594.3504 728.4182 0.0000 0.0000 24361.0141 -37119.5960 309.5829 -61480.6100 -36944.9306 309.4551 616.5172 620.9207 350270.2095 -17.1410 -17.3929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46130000 PRESSURE: 46130500 422.633 -19.073 -338.236 -19.073 86.1678 21.827 -338.236 21.827 456.713 GPRESSURE: 46130500 418.938 -21.0817 -475.387 176.771 215.865 234.081 -428.939 -37.677 363.539 PRESSAVG: 46130500 28.5489 -74.8303 8.16293 -74.8303 -14.1241 9.5238 8.16293 9.5238 7.50134 GPRESSAVG: 46130500 27.5075 -75.8552 8.63521 -75.9217 -12.8449 10.3931 8.81956 10.147 9.14127 TIMING: 46130500 CPU: 69032.7, 0.00929479/step Wall: 69032.7, 0.00929479/step, 9.99061 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46130500 1883.5014 10547.4691 6935.1747 90.3405 -81447.7028 600.1713 0.0000 0.0000 24288.8798 -37102.1660 308.6662 -61391.0457 -36926.7103 309.9188 321.8379 332.7805 349360.8224 7.3087 7.9346 LDB: ============= START OF LOAD BALANCING ============== 69035.1 LDB: ============== END OF LOAD BALANCING =============== 69035.1 LDB: =============== DONE WITH MIGRATION ================ 69035.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69035.5 LDB: Largest compute 3083 load 0.043527 is 13.2% of average load 0.329947 LDB: Average compute 0.011251 is 3.4% of average load 0.329947 LDB: TIME 69035.5 LOAD: AVG 0.329947 MAX 0.360489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69035.5 LOAD: AVG 0.329947 MAX 0.360489 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69035.5 LOAD: AVG 0.329947 MAX 0.347142 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69035.5 LDB: =============== DONE WITH MIGRATION ================ 69035.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46131000 411.905 -163.741 -170.589 -163.741 -47.2847 -213.268 -170.589 -213.268 -272.347 GPRESSURE: 46131000 380.643 -121.928 -324.13 -86.633 27.8743 -124.792 19.6926 -325.223 -231.894 PRESSAVG: 46131000 51.027 -57.893 -71.9654 -57.893 -36.2949 -34.1331 -71.9654 -34.1331 42.6864 GPRESSAVG: 46131000 52.2372 -54.6741 -73.3024 -59.2247 -37.9116 -33.6177 -71.624 -34.4009 43.2116 TIMING: 46131000 CPU: 69037.3, 0.00923889/step Wall: 69037.3, 0.0092389/step, 9.92925 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46131000 1949.9528 10460.7763 6986.3048 90.8371 -81385.9059 588.3490 0.0000 0.0000 24529.6720 -36780.0139 311.7263 -61309.6859 -36593.4139 311.3288 30.7578 58.8743 350223.3173 19.1395 19.1791 PRESSURE: 46131500 -228.545 2.5956 -1.1989 2.5956 -306.09 -35.3689 -1.1989 -35.3689 472.782 GPRESSURE: 46131500 -114.224 41.314 -67.3099 -38.9463 -316.687 -114.37 47.3955 -3.79734 458.165 PRESSAVG: 46131500 -16.5789 -16.6482 -21.368 -16.6482 25.997 -50.4654 -21.368 -50.4654 30.2422 GPRESSAVG: 46131500 -15.5486 -18.6432 -20.8222 -16.0785 27.5937 -51.0875 -20.3979 -49.6471 28.9624 TIMING: 46131500 CPU: 69041.9, 0.00928015/step Wall: 69041.9, 0.00928015/step, 9.9723 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46131500 1886.2712 10610.5596 6959.2936 90.6218 -81193.2879 391.3280 0.0000 0.0000 24187.0355 -37068.1781 307.3720 -61255.2136 -36887.7455 311.2774 -20.6177 9.0847 349853.4197 13.2201 13.6691 PRESSURE: 46132000 70.626 -260.21 171.515 -260.21 -47.4284 -196.47 171.515 -196.47 332.707 GPRESSURE: 46132000 293.076 -326.675 202.407 -308.658 23.3062 -325.528 153.772 -112.249 86.8045 PRESSAVG: 46132000 -11.3955 -22.677 -19.9114 -22.677 25.6368 -13.9977 -19.9114 -13.9977 13.3206 GPRESSAVG: 46132000 -13.7147 -20.6777 -21.9127 -25.0944 24.1928 -13.365 -19.0209 -15.0103 14.8042 TIMING: 46132000 CPU: 69046.6, 0.00928604/step Wall: 69046.6, 0.00928604/step, 9.97733 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46132000 1888.3357 10480.5628 6951.6080 89.4737 -81575.7552 627.2195 0.0000 0.0000 24368.6432 -37169.9123 309.6799 -61538.5555 -37003.5806 310.1104 118.6350 134.3957 350217.5901 9.1873 8.4274 LDB: ============= START OF LOAD BALANCING ============== 69050 LDB: ============== END OF LOAD BALANCING =============== 69050 LDB: =============== DONE WITH MIGRATION ================ 69050 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69050.3 LDB: Largest compute 3083 load 0.043216 is 13.1% of average load 0.329455 LDB: Average compute 0.011244 is 3.4% of average load 0.329455 LDB: TIME 69050.3 LOAD: AVG 0.329455 MAX 0.351197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69050.3 LOAD: AVG 0.329455 MAX 0.351197 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69050.3 LOAD: AVG 0.329455 MAX 0.347356 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69050.3 LDB: =============== DONE WITH MIGRATION ================ 69050.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46132500 -212.575 -267.734 32.1536 -267.734 85.4118 -87.5447 32.1536 -87.5447 223.094 GPRESSURE: 46132500 -45.761 -410.025 42.9578 -302.077 -29.1143 -109.703 -5.92614 -52.9204 276.271 PRESSAVG: 46132500 12.2651 -84.8745 -82.1139 -84.8745 45.3549 -18.765 -82.1139 -18.765 1.45285 GPRESSAVG: 46132500 11.5937 -86.9256 -82.0174 -84.5394 43.9201 -19.2117 -83.6923 -18.8766 2.11722 TIMING: 46132500 CPU: 69051.2, 0.00928327/step Wall: 69051.2, 0.00928327/step, 9.97307 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46132500 1896.8011 10468.6461 6926.2071 99.0074 -81177.0211 354.0666 0.0000 0.0000 24364.1962 -37068.0967 309.6234 -61432.2929 -36893.6010 310.1186 31.9769 67.1320 350002.8375 19.6910 19.2103 PRESSURE: 46133000 2.78743 -113.584 11.5315 -113.584 166.643 -196.063 11.5315 -196.063 -121.276 GPRESSURE: 46133000 154.796 130.377 82.0765 -51.7062 137.382 -25.4447 126.265 -126.634 -181.303 PRESSAVG: 46133000 -43.2871 -35.7983 9.9568 -35.7983 39.222 -15.1192 9.9568 -15.1192 33.014 GPRESSAVG: 46133000 -44.2521 -33.6346 10.4475 -37.2879 40.194 -15.3425 9.56174 -16.0904 31.9609 TIMING: 46133000 CPU: 69055.9, 0.00930499/step Wall: 69055.9, 0.00930499/step, 9.99511 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46133000 1945.4890 10293.5342 6958.9834 88.0335 -81405.7159 512.3409 0.0000 0.0000 24577.9216 -37029.4134 312.3394 -61607.3349 -36841.1477 310.4841 16.0514 36.9584 348084.9535 9.6496 9.3009 PRESSURE: 46133500 646.62 -147.342 -597.582 -147.342 -16.1157 118.248 -597.582 118.248 37.8944 GPRESSURE: 46133500 624.952 -137.295 -474.609 -32.0407 17.7334 114.379 -422.194 258.701 161.998 PRESSAVG: 46133500 -77.8109 -21.1763 -22.4493 -21.1763 78.4839 -5.25055 -22.4493 -5.25055 -4.67894 GPRESSAVG: 46133500 -75.9562 -19.3977 -23.7123 -23.0854 79.0692 -3.25809 -23.0829 -4.54733 -6.13988 TIMING: 46133500 CPU: 69060.6, 0.00935287/step Wall: 69060.6, 0.00935288/step, 10.0452 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46133500 1914.7335 10266.9600 6957.2183 86.1620 -81590.5115 572.2860 0.0000 0.0000 24363.1559 -37429.9958 309.6102 -61793.1517 -37251.5295 309.6500 222.7996 268.2276 347912.2303 -1.3353 -1.0090 LDB: ============= START OF LOAD BALANCING ============== 69064.9 LDB: ============== END OF LOAD BALANCING =============== 69064.9 LDB: =============== DONE WITH MIGRATION ================ 69064.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69065.3 LDB: Largest compute 238 load 0.042572 is 13.0% of average load 0.328347 LDB: Average compute 0.011232 is 3.4% of average load 0.328347 LDB: TIME 69065.3 LOAD: AVG 0.328347 MAX 0.359958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69065.3 LOAD: AVG 0.328347 MAX 0.359958 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69065.3 LOAD: AVG 0.328347 MAX 0.346185 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69065.3 LDB: =============== DONE WITH MIGRATION ================ 69065.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46134000 122.787 65.2134 332.287 65.2134 137.914 -65.3463 332.287 -65.3463 -202.794 GPRESSURE: 46134000 128.106 44.445 244.617 -9.48922 286.757 -129.71 319.017 -145.839 -302.777 PRESSAVG: 46134000 -11.3251 -59.9952 -41.04 -59.9952 -3.11485 16.0724 -41.04 16.0724 -15.391 GPRESSAVG: 46134000 -12.376 -61.8006 -43.2454 -58.7931 -3.18586 15.921 -42.1077 17.6554 -15.3724 TIMING: 46134000 CPU: 69065.2, 0.00929105/step Wall: 69065.2, 0.00929105/step, 9.97755 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46134000 1889.2483 10386.1389 6977.8310 93.5849 -81337.5047 455.2452 0.0000 0.0000 24121.2132 -37414.2433 306.5355 -61535.4565 -37232.5896 308.4079 19.3023 37.3621 349586.8305 -9.9436 -10.3114 PRESSURE: 46134500 167.932 458.078 232.676 458.078 163.111 -115.912 232.676 -115.912 201.218 GPRESSURE: 46134500 164.193 140.29 57.7312 135.682 272.669 2.48821 252.418 -327.293 194.954 PRESSAVG: 46134500 8.81197 -14.1401 -70.4634 -14.1401 9.12199 -10.0158 -70.4634 -10.0158 21.8718 GPRESSAVG: 46134500 8.48574 -13.1271 -70.1512 -14.3384 8.83071 -9.46243 -70.6145 -7.87443 20.3856 TIMING: 46134500 CPU: 69069.8, 0.00925985/step Wall: 69069.8, 0.00925984/step, 9.94276 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46134500 1850.5910 10640.4278 6947.9262 82.3233 -81567.0513 711.0531 0.0000 0.0000 24338.5114 -36996.2185 309.2970 -61334.7298 -36813.6492 309.9298 177.4202 210.6055 349935.8817 13.2686 12.5673 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 -91.1056 -28.4664 191.142 -28.4664 49.3661 -111.322 191.142 -111.322 196.671 GPRESSURE: 46135000 -84.425 -17.3028 144.879 -4.13645 192.874 -48.828 97.3725 -201.477 33.6659 PRESSAVG: 46135000 -78.0159 33.5662 -86.4961 33.5662 40.0002 -47.9889 -86.4961 -47.9889 -5.16353 GPRESSAVG: 46135000 -79.3894 34.5717 -86.6831 34.508 39.204 -49.2192 -86.6494 -47.4145 -3.77584 TIMING: 46135000 CPU: 69074.4, 0.00922388/step Wall: 69074.4, 0.00922388/step, 9.90286 hours remaining, 3926.460938 MB of memory 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 1889.3085 10446.8890 6919.8101 101.5798 -81852.7561 732.1234 0.0000 0.0000 24417.1477 -37345.8976 310.2963 -61763.0453 -37161.3028 310.2654 51.6440 47.3717 349238.2297 -14.3930 -14.6537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46135000 LDB: ============= START OF LOAD BALANCING ============== 69079.7 LDB: ============== END OF LOAD BALANCING =============== 69079.7 LDB: =============== DONE WITH MIGRATION ================ 69079.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69080 LDB: Largest compute 1536 load 0.041550 is 12.6% of average load 0.330867 LDB: Average compute 0.011265 is 3.4% of average load 0.330867 LDB: TIME 69080 LOAD: AVG 0.330867 MAX 0.356183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69080 LOAD: AVG 0.330867 MAX 0.356183 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69080 LOAD: AVG 0.330867 MAX 0.348781 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69080 LDB: =============== DONE WITH MIGRATION ================ 69080.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46135500 147.192 -39.7619 -447.158 -39.7619 345.421 268.445 -447.158 268.445 -50.7327 GPRESSURE: 46135500 114.498 51.4465 -561.307 -162.008 387.549 292.127 -275.726 207 44.7734 PRESSAVG: 46135500 -11.1955 -37.7833 -6.9581 -37.7833 28.4089 -30.84 -6.9581 -30.84 7.56502 GPRESSAVG: 46135500 -12.7724 -36.4409 -6.78954 -39.1147 29.1296 -30.6762 -6.42716 -32.9981 7.54286 TIMING: 46135500 CPU: 69079.1, 0.00925725/step Wall: 69079.1, 0.00925725/step, 9.9374 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46135500 1886.4174 10393.8031 6943.3109 88.3350 -81700.7821 650.1304 0.0000 0.0000 24272.3963 -37466.3891 308.4568 -61738.7853 -37290.2715 308.2902 147.2934 182.2735 348844.2982 8.2595 7.9667 PRESSURE: 46136000 512.236 304.427 152.934 304.427 -12.7059 -88.8851 152.934 -88.8851 -511.102 GPRESSURE: 46136000 632.397 128.455 175.685 147.06 -119.236 -294.306 3.5178 -40.0575 -436.764 PRESSAVG: 46136000 -4.18539 20.0498 32.8544 20.0498 -45.4713 40.6268 32.8544 40.6268 -22.1808 GPRESSAVG: 46136000 -4.56111 18.43 32.9175 17.1536 -44.3664 38.2759 31.0677 42.4613 -24.059 TIMING: 46136000 CPU: 69083.7, 0.0092272/step Wall: 69083.7, 0.0092272/step, 9.90387 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46136000 1916.8725 10329.9874 6972.6901 89.5128 -81339.5568 426.0169 0.0000 0.0000 24281.1124 -37323.3646 308.5675 -61604.4771 -37143.8462 308.2154 -3.8575 25.4655 349917.4172 -23.9458 -24.3288 PRESSURE: 46136500 -148.352 37.9835 37.8477 37.9835 -123.073 -29.3824 37.8477 -29.3824 -357.538 GPRESSURE: 46136500 -147.96 58.8022 45.487 -21.7606 -57.4455 107.51 49.4252 56.2918 -327.146 PRESSAVG: 46136500 -0.995435 9.83482 -35.4993 9.83482 -0.368825 38.6289 -35.4993 38.6289 0.690508 GPRESSAVG: 46136500 -1.64271 8.82385 -35.6041 10.1156 0.971311 41.5755 -35.8143 37.3238 2.24201 TIMING: 46136500 CPU: 69088.3, 0.00922083/step Wall: 69088.3, 0.00922083/step, 9.89575 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46136500 1967.7185 10381.2025 6967.8927 79.9738 -81497.9659 483.9316 0.0000 0.0000 24512.1894 -37105.0576 311.5041 -61617.2470 -36930.5856 309.8627 -209.6543 -177.5170 349792.0295 -0.2246 0.5235 LDB: ============= START OF LOAD BALANCING ============== 69094.5 LDB: ============== END OF LOAD BALANCING =============== 69094.5 LDB: =============== DONE WITH MIGRATION ================ 69094.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69094.8 LDB: Largest compute 3084 load 0.043380 is 13.1% of average load 0.330511 LDB: Average compute 0.011291 is 3.4% of average load 0.330511 LDB: TIME 69094.8 LOAD: AVG 0.330511 MAX 0.371424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69094.8 LOAD: AVG 0.330511 MAX 0.371424 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69094.8 LOAD: AVG 0.330511 MAX 0.347878 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69094.8 LDB: =============== DONE WITH MIGRATION ================ 69094.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46137000 -328.277 -122.153 -49.1468 -122.153 319.603 254.804 -49.1468 254.804 -115.638 GPRESSURE: 46137000 -261.539 47.8187 -50.2615 -188.116 282.155 214.599 -142.297 264.903 -126.741 PRESSAVG: 46137000 -30.701 -2.27518 25.6002 -2.27518 39.1477 1.96008 25.6002 1.96008 1.62562 GPRESSAVG: 46137000 -30.5293 -1.12445 24.7167 -2.81465 39.2478 2.20782 24.9543 3.26112 1.07894 TIMING: 46137000 CPU: 69092.9, 0.00931109/step Wall: 69092.9, 0.00931109/step, 9.99132 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46137000 1857.8803 10399.2475 6892.2119 86.5244 -81239.6594 386.1237 0.0000 0.0000 24282.5123 -37335.1593 308.5853 -61617.6716 -37148.3036 309.1742 -41.4373 -35.3749 349147.8913 3.3574 3.2658 PRESSURE: 46137500 -346.985 526.023 78.3885 526.023 -234.303 309.714 78.3885 309.714 -529.576 GPRESSURE: 46137500 -303.312 552.411 -14.2861 569.37 -311.806 327.796 -146.353 324.249 -484.182 PRESSAVG: 46137500 -17.5331 -39.933 10.1847 -39.933 41.3801 62.0184 10.1847 62.0184 -12.5132 GPRESSAVG: 46137500 -18.8636 -40.9709 11.4307 -38.9336 42.5327 61.5881 7.92658 63.4992 -13.1334 TIMING: 46137500 CPU: 69097.6, 0.00924709/step Wall: 69097.6, 0.00924709/step, 9.92136 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46137500 1921.8157 10422.5882 6954.1339 88.5312 -81314.3488 353.4035 0.0000 0.0000 24485.0317 -37088.8446 311.1590 -61573.8763 -36898.4227 309.7736 -370.2878 -366.4332 349910.0120 3.7779 3.5119 PRESSURE: 46138000 78.3527 100.124 360.778 100.124 -258.223 355.642 360.778 355.642 369.027 GPRESSURE: 46138000 -2.35511 89.2313 216.581 -76.227 -75.6449 457.421 350.372 394.302 388.858 PRESSAVG: 46138000 20.3776 5.2736 49.4201 5.2736 -33.6665 22.853 49.4201 22.853 -5.2644 GPRESSAVG: 46138000 19.7687 6.32602 48.9928 3.72134 -33.3268 24.5007 50.6534 22.1213 -5.0848 TIMING: 46138000 CPU: 69102.2, 0.00925863/step Wall: 69102.2, 0.00925863/step, 9.93245 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46138000 1917.7811 10332.8937 6900.2284 96.2977 -81506.4086 599.3718 0.0000 0.0000 24266.6672 -37393.1688 308.3840 -61659.8359 -37213.4380 310.1521 63.0524 103.6193 348821.9688 -6.1844 -6.2143 PRESSURE: 46138500 -352.518 -392.919 121.542 -392.919 -42.6615 153.705 121.542 153.705 -372.434 GPRESSURE: 46138500 -432.127 -600.378 167.872 -207.357 52.7099 250.368 264.739 27.3887 -303.434 PRESSAVG: 46138500 49.891 -33.223 70.6024 -33.223 37.4383 21.2374 70.6024 21.2374 22.7608 GPRESSAVG: 46138500 49.004 -33.4675 72.9495 -32.2678 36.2242 22.1368 68.194 20.9872 22.5862 TIMING: 46138500 CPU: 69106.9, 0.00930255/step Wall: 69106.9, 0.00930254/step, 9.97827 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46138500 1860.3674 10512.5137 6901.2678 97.2664 -81532.1347 675.4758 0.0000 0.0000 24200.7785 -37284.4651 307.5466 -61485.2435 -37105.8278 308.9420 -255.8710 -227.6171 349686.3483 36.6967 35.9381 LDB: ============= START OF LOAD BALANCING ============== 69109.3 LDB: ============== END OF LOAD BALANCING =============== 69109.3 LDB: =============== DONE WITH MIGRATION ================ 69109.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69109.7 LDB: Largest compute 238 load 0.044188 is 13.4% of average load 0.330004 LDB: Average compute 0.011241 is 3.4% of average load 0.330004 LDB: TIME 69109.7 LOAD: AVG 0.330004 MAX 0.360873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69109.7 LOAD: AVG 0.330004 MAX 0.360873 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69109.7 LOAD: AVG 0.330004 MAX 0.347862 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69109.7 LDB: =============== DONE WITH MIGRATION ================ 69109.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46139000 274.22 -284.209 -217.383 -284.209 -512.663 -296.308 -217.383 -296.308 -433.259 GPRESSURE: 46139000 184.353 -91.2787 -197.282 -297.587 -392.081 -201.978 -160.889 -226.736 -431.385 PRESSAVG: 46139000 11.7092 -25.1744 16.8233 -25.1744 -37.7597 47.9817 16.8233 47.9817 -22.3459 GPRESSAVG: 46139000 13.077 -26.6251 16.3866 -24.6521 -35.5053 46.4913 16.848 47.7123 -24.0654 TIMING: 46139000 CPU: 69111.5, 0.0093122/step Wall: 69111.5, 0.0093122/step, 9.98734 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46139000 1852.5892 10323.0188 6933.9369 84.9471 -81234.4269 394.3287 0.0000 0.0000 24135.6739 -37509.9322 306.7193 -61645.6061 -37333.4777 308.2345 -223.9007 -213.0377 349580.3027 -16.1321 -15.4979 PRESSURE: 46139500 143.916 -419.026 -78.6163 -419.026 -305.72 72.4154 -78.6163 72.4154 89.4913 GPRESSURE: 46139500 80.6177 -496.527 -108.448 -289.181 -207.099 167.522 108.493 61.8519 77.0561 PRESSAVG: 46139500 6.0656 -62.6191 -21.5084 -62.6191 -11.6747 27.0845 -21.5084 27.0845 21.9704 GPRESSAVG: 46139500 5.93335 -62.4639 -22.7148 -61.1151 -12.7102 27.7385 -20.2583 28.1057 21.8488 TIMING: 46139500 CPU: 69116.1, 0.00921608/step Wall: 69116.1, 0.00921608/step, 9.88297 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46139500 1891.0539 10409.8940 6925.6333 88.5635 -81633.3985 573.2767 0.0000 0.0000 24187.0709 -37557.9062 307.3724 -61744.9771 -37378.5484 308.0762 -24.1044 -16.4750 349771.4490 5.4538 5.0240 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 53.8003 -186.828 254.425 -186.828 -238.796 -65.7906 254.425 -65.7906 -261.481 GPRESSURE: 46140000 36.6536 -186.094 369.309 -137.361 -324.392 0.771575 246.262 -136.288 -156.611 PRESSAVG: 46140000 -2.46804 -31.3765 -9.29464 -31.3765 -53.7978 -30.9275 -9.29464 -30.9275 12.3862 GPRESSAVG: 46140000 -2.92712 -31.0701 -10.9373 -31.2962 -54.1398 -29.8519 -7.9351 -33.8803 13.6742 TIMING: 46140000 CPU: 69120.7, 0.00921674/step Wall: 69120.7, 0.00921674/step, 9.8824 hours remaining, 3926.460938 MB of memory 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 1907.6422 10393.9944 6924.3583 91.8861 -81542.3301 649.7128 0.0000 0.0000 24096.5174 -37478.2189 306.2217 -61574.7363 -37299.1797 307.8661 -148.8256 -148.1165 350168.9514 -14.6265 -14.4642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46140000 LDB: ============= START OF LOAD BALANCING ============== 69124.1 LDB: ============== END OF LOAD BALANCING =============== 69124.1 LDB: =============== DONE WITH MIGRATION ================ 69124.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69124.5 LDB: Largest compute 1316 load 0.041562 is 12.6% of average load 0.329841 LDB: Average compute 0.011256 is 3.4% of average load 0.329841 LDB: TIME 69124.5 LOAD: AVG 0.329841 MAX 0.357573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69124.5 LOAD: AVG 0.329841 MAX 0.357573 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69124.5 LOAD: AVG 0.329841 MAX 0.347758 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69124.5 LDB: =============== DONE WITH MIGRATION ================ 69124.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46140500 45.1975 -144.574 61.1476 -144.574 240.241 -209.301 61.1476 -209.301 595.862 GPRESSURE: 46140500 181.432 -92.4347 15.0593 25.464 188.947 -181.467 -63.5627 -312.336 583.86 PRESSAVG: 46140500 -35.2921 -35.8844 -2.96024 -35.8844 13.4699 15.8095 -2.96024 15.8095 17.4051 GPRESSAVG: 46140500 -35.6665 -35.0462 -1.55583 -37.9039 15.7916 14.8865 -2.61762 17.1405 16.7163 TIMING: 46140500 CPU: 69125.4, 0.00932512/step Wall: 69125.4, 0.00932512/step, 9.99731 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46140500 1831.5852 10456.7772 6895.0183 73.7273 -81638.9458 796.7966 0.0000 0.0000 24098.2998 -37486.7413 306.2443 -61585.0411 -37311.6511 308.2021 293.7670 318.0798 349512.1491 -1.4724 -1.0528 PRESSURE: 46141000 -182.15 -211.702 -47.3893 -211.702 -28.3145 -70.9761 -47.3893 -70.9761 122.013 GPRESSURE: 46141000 -19.6001 -325.898 -1.90882 -190.992 -200.565 -171.772 36.5986 69.5624 189.926 PRESSAVG: 46141000 14.6337 -25.3947 6.02687 -25.3947 24.5361 15.3334 6.02687 15.3334 30.0047 GPRESSAVG: 46141000 13.2698 -25.6041 6.46747 -26.9115 24.7077 15.7789 6.88014 16.5996 31.8386 TIMING: 46141000 CPU: 69130, 0.00929917/step Wall: 69130, 0.00929917/step, 9.9682 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46141000 1964.8630 10426.2723 6893.9923 91.8843 -81370.9562 491.1552 0.0000 0.0000 24231.7420 -37271.0470 307.9401 -61502.7890 -37094.4868 309.1420 -29.4839 -10.0798 348825.9597 23.0582 23.2720 PRESSURE: 46141500 5.39049 205.162 391.953 205.162 -50.6392 209.092 391.953 209.092 -499.495 GPRESSURE: 46141500 -74.4064 190.788 254.721 364.795 -85.9424 141.986 473.837 250.311 -306.257 PRESSAVG: 46141500 26.8824 -26.0278 70.7837 -26.0278 -23.9289 35.4832 70.7837 35.4832 -17.1732 GPRESSAVG: 46141500 25.431 -23.1903 71.0568 -26.953 -23.7909 35.9729 69.5612 35.9604 -18.1799 TIMING: 46141500 CPU: 69134.7, 0.00930375/step Wall: 69134.7, 0.00930375/step, 9.97181 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46141500 1915.0750 10431.2386 6910.4326 90.8625 -81596.3438 508.1306 0.0000 0.0000 24548.9729 -37191.6318 311.9715 -61740.6046 -37015.5132 310.2124 -181.5813 -155.5353 348900.8606 -4.7399 -5.5133 LDB: ============= START OF LOAD BALANCING ============== 69139 LDB: ============== END OF LOAD BALANCING =============== 69139 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69139 LDB: ============= START OF LOAD BALANCING ============== 69139.4 LDB: Largest compute 3083 load 0.042170 is 12.8% of average load 0.329414 LDB: Average compute 0.011275 is 3.4% of average load 0.329414 LDB: TIME 69139.4 LOAD: AVG 0.329414 MAX 0.352222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69139.4 LOAD: AVG 0.329414 MAX 0.352222 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69139.4 LOAD: AVG 0.329414 MAX 0.346835 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69139.4 LDB: =============== DONE WITH MIGRATION ================ 69139.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46142000 -475.719 186.94 233.963 186.94 7.96795 -75.5027 233.963 -75.5027 -305.264 GPRESSURE: 46142000 -541.878 60.4581 273.505 177.462 -1.46382 -175.459 142.041 -79.3244 -230.367 PRESSAVG: 46142000 35.8629 5.73152 28.5009 5.73152 -45.9937 10.033 28.5009 10.033 8.23094 GPRESSAVG: 46142000 36.2805 4.13717 27.981 5.49285 -45.2998 9.65474 28.6833 9.26863 7.91515 TIMING: 46142000 CPU: 69139.3, 0.00930459/step Wall: 69139.3, 0.00930459/step, 9.97142 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46142000 1934.6829 10429.2125 6926.2650 73.5183 -81483.4162 638.9024 0.0000 0.0000 24246.9540 -37233.8812 308.1334 -61480.8352 -37046.8556 309.4466 -257.6718 -257.9029 349621.4513 -0.6333 -0.3681 PRESSURE: 46142500 69.996 -61.2733 -109.05 -61.2733 314.033 -111.41 -109.05 -111.41 -65.7884 GPRESSURE: 46142500 157.552 102.65 -78.6535 93.4771 232.985 -9.31719 -358.468 105.753 -26.4747 PRESSAVG: 46142500 36.9524 59.9625 34.161 59.9625 -44.0253 31.0278 34.161 31.0278 13.1351 GPRESSAVG: 46142500 37.7762 58.1131 35.5288 59.7774 -45.2005 30.1681 33.7098 32.6836 13.5159 TIMING: 46142500 CPU: 69144, 0.00931286/step Wall: 69144, 0.00931286/step, 9.97899 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46142500 1906.0755 10375.6128 6928.1077 101.5088 -81243.2417 506.1575 0.0000 0.0000 24210.1853 -37215.5940 307.6662 -61425.7794 -37037.4615 309.3582 106.0800 121.3542 349624.0669 2.0207 2.0305 PRESSURE: 46143000 -397.623 -15.4481 69.7135 -15.4481 -88.5373 188.668 69.7135 188.668 -87.669 GPRESSURE: 46143000 -114.541 96.8241 88.1996 4.2136 -121.509 247.462 33.908 155.262 -229.084 PRESSAVG: 46143000 32.9161 -5.67232 29.181 -5.67232 -81.3039 30.687 29.181 30.687 4.365 GPRESSAVG: 46143000 32.5612 -3.68979 28.8735 -7.55753 -82.256 31.0278 30.7083 30.1191 3.81621 TIMING: 46143000 CPU: 69148.6, 0.00925668/step Wall: 69148.6, 0.00925668/step, 9.9175 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46143000 1902.2921 10382.7432 6973.3211 83.6841 -81396.5328 484.6462 0.0000 0.0000 24377.3299 -37192.5163 309.7903 -61569.8461 -37011.0681 309.2634 -191.2765 -155.0448 351264.4225 -14.6743 -15.2929 LDB: ============= START OF LOAD BALANCING ============== 69153.8 LDB: ============== END OF LOAD BALANCING =============== 69153.8 LDB: =============== DONE WITH MIGRATION ================ 69153.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69154.2 LDB: Largest compute 3084 load 0.042778 is 13.0% of average load 0.329621 LDB: Average compute 0.011215 is 3.4% of average load 0.329621 LDB: TIME 69154.2 LOAD: AVG 0.329621 MAX 0.358864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69154.2 LOAD: AVG 0.329621 MAX 0.358864 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69154.2 LOAD: AVG 0.329621 MAX 0.347305 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69154.2 LDB: =============== DONE WITH MIGRATION ================ 69154.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46143500 -92.2978 53.9429 -271.041 53.9429 252.88 -99.4742 -271.041 -99.4742 343.992 GPRESSURE: 46143500 -56.0132 -80.5727 -260.28 12.9717 207.203 -244.25 -146.07 -88.5244 463.811 PRESSAVG: 46143500 30.0493 -34.8601 -15.5655 -34.8601 -32.4025 -2.2126 -15.5655 -2.2126 22.1826 GPRESSAVG: 46143500 30.4917 -35.8605 -13.6943 -34.4386 -33.9183 -3.61362 -15.4391 -2.89194 22.5039 TIMING: 46143500 CPU: 69153.2, 0.009209/step Wall: 69153.2, 0.009209/step, 9.86515 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46143500 1948.0325 10449.4303 6926.1985 91.6276 -81474.6795 593.3687 0.0000 0.0000 24454.5244 -37011.4974 310.7713 -61466.0218 -36829.6269 309.5331 168.1914 205.0002 349454.6781 6.6098 6.3591 PRESSURE: 46144000 -433.67 -69.2539 -104.221 -69.2539 -64.563 -4.18393 -104.221 -4.18393 -591.765 GPRESSURE: 46144000 -322.444 56.1314 -118.423 47.2424 -135.997 66.5606 -68.7231 -32.8419 -607.226 PRESSAVG: 46144000 62.3252 -13.0251 38.8489 -13.0251 -99.271 46.6758 38.8489 46.6758 -9.80601 GPRESSAVG: 46144000 59.4521 -15.0767 38.7549 -12.6373 -97.6461 46.1997 40.0159 48.8504 -9.27284 TIMING: 46144000 CPU: 69157.8, 0.00918612/step Wall: 69157.8, 0.00918612/step, 9.83935 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46144000 1931.2885 10286.3191 6902.8034 90.4770 -81272.2043 505.5009 0.0000 0.0000 24393.7696 -37162.0459 309.9992 -61555.8155 -36975.7840 309.5712 -363.3324 -355.2223 351444.8359 -15.5840 -15.8223 PRESSURE: 46144500 -284.206 -264.076 -14.7841 -264.076 -276.966 -3.35236 -14.7841 -3.35236 -18.6946 GPRESSURE: 46144500 -225.237 -200.77 128.249 -206.663 -128.068 -39.1405 -46.4554 -76.986 -167.483 PRESSAVG: 46144500 47.041 -4.56831 16.4041 -4.56831 -47.3806 0.795699 16.4041 0.795699 -20.1969 GPRESSAVG: 46144500 47.1063 -4.92056 15.0272 -4.92679 -45.7919 0.542251 14.8838 -0.158813 -20.0757 TIMING: 46144500 CPU: 69162.4, 0.00918118/step Wall: 69162.4, 0.00918118/step, 9.83279 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46144500 1939.4821 10439.3878 6844.8721 85.3384 -81361.7284 613.6793 0.0000 0.0000 24417.5638 -37021.4048 310.3016 -61438.9686 -36845.2825 309.0322 -193.2888 -173.5961 350477.1295 -6.8455 -6.2538 LDB: ============= START OF LOAD BALANCING ============== 69168.6 LDB: ============== END OF LOAD BALANCING =============== 69168.6 LDB: =============== DONE WITH MIGRATION ================ 69168.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69168.9 LDB: Largest compute 3084 load 0.042020 is 12.8% of average load 0.328047 LDB: Average compute 0.011202 is 3.4% of average load 0.328047 LDB: TIME 69168.9 LOAD: AVG 0.328047 MAX 0.352477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69168.9 LOAD: AVG 0.328047 MAX 0.352477 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69168.9 LOAD: AVG 0.328047 MAX 0.345808 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69168.9 LDB: =============== DONE WITH MIGRATION ================ 69168.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46145000 -16.7997 -88.7432 -133.944 -88.7432 -344.946 121.071 -133.944 121.071 -309.218 GPRESSURE: 46145000 -33.5085 -6.55194 -100.454 67.6724 -491.897 33.7922 -180.997 58.1612 -186.691 PRESSAVG: 46145000 -2.16393 -21.1883 35.3547 -21.1883 -16.832 9.67905 35.3547 9.67905 -4.60531 GPRESSAVG: 46145000 -2.27278 -21.6707 35.0517 -23.3266 -17.7495 8.12471 34.8182 9.96994 -4.40216 TIMING: 46145000 CPU: 69167, 0.00926125/step Wall: 69167, 0.00926125/step, 9.91725 hours remaining, 3926.460938 MB of memory 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 1920.5655 10415.8949 6955.4151 104.7958 -81331.3862 610.1241 0.0000 0.0000 24283.2668 -37041.3239 308.5949 -61324.5907 -36864.0621 309.6365 -223.6543 -237.3656 350227.5960 -7.8671 -8.1415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46145000 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: 46145500 685.453 55.1663 49.6346 55.1663 -313.175 -143.85 49.6346 -143.85 -28.5508 GPRESSURE: 46145500 593.554 -20.4503 123.02 148.405 -238.629 -231.853 79.5799 1.94697 42.326 PRESSAVG: 46145500 11.8904 -39.8594 1.66094 -39.8594 -27.6328 -2.72257 1.66094 -2.72257 6.37426 GPRESSAVG: 46145500 11.3504 -40.6384 1.8445 -37.8166 -27.0859 -0.899114 4.1665 -4.28448 6.7974 TIMING: 46145500 CPU: 69171.8, 0.00959505/step Wall: 69171.8, 0.00959504/step, 10.2734 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46145500 1918.9209 10513.6549 6992.3772 87.6463 -81742.0097 733.6246 0.0000 0.0000 24399.6933 -37096.0924 310.0745 -61495.7858 -36920.7672 310.6142 114.5759 132.4172 349413.8979 -3.1227 -2.9793 PRESSURE: 46146000 237.66 -173.329 -180.864 -173.329 -133.651 -211.409 -180.864 -211.409 249.089 GPRESSURE: 46146000 179.19 -82.8477 -336.655 -62.2123 -12.2834 -348.291 -263.049 -180.921 280.759 PRESSAVG: 46146000 32.1075 -30.2814 52.8765 -30.2814 -60.6977 54.9833 52.8765 54.9833 29.2256 GPRESSAVG: 46146000 31.2983 -30.4307 53.8426 -27.7687 -60.5698 55.7273 51.7932 54.436 28.6518 TIMING: 46146000 CPU: 69176.5, 0.00922557/step Wall: 69176.5, 0.00922557/step, 9.87649 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46146000 1922.8780 10408.8168 6907.2698 85.7296 -81550.8198 675.6076 0.0000 0.0000 24209.0379 -37341.4801 307.6516 -61550.5179 -37164.2035 309.5679 117.6993 149.2217 349763.1397 0.2118 -0.2066 PRESSURE: 46146500 123.505 277.465 -156.05 277.465 -108.226 30.0962 -156.05 30.0962 898.232 GPRESSURE: 46146500 33.5643 190.183 -47.6796 207.261 47.0946 90.7672 -55.2522 130.811 915.734 PRESSAVG: 46146500 -5.62154 -18.1775 50.1259 -18.1775 14.1073 12.7685 50.1259 12.7685 -1.98297 GPRESSAVG: 46146500 -6.35983 -18.1889 50.7421 -20.4947 13.6801 12.2607 52.2623 13.423 -2.09547 TIMING: 46146500 CPU: 69181, 0.00919072/step Wall: 69181, 0.00919072/step, 9.8379 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46146500 1959.8374 10270.7280 6941.2559 83.9249 -81207.8160 627.6689 0.0000 0.0000 24167.3079 -37157.0931 307.1213 -61324.4009 -36981.4462 309.4236 304.5038 332.1308 350629.6770 2.1676 1.7416 LDB: ============= START OF LOAD BALANCING ============== 69183.5 LDB: ============== END OF LOAD BALANCING =============== 69183.5 LDB: =============== DONE WITH MIGRATION ================ 69183.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69183.9 LDB: Largest compute 458 load 0.042410 is 12.9% of average load 0.329560 LDB: Average compute 0.011225 is 3.4% of average load 0.329560 LDB: TIME 69183.9 LOAD: AVG 0.32956 MAX 0.352675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69183.9 LOAD: AVG 0.32956 MAX 0.352675 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69183.9 LOAD: AVG 0.32956 MAX 0.347293 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69183.9 LDB: =============== DONE WITH MIGRATION ================ 69183.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46147000 234.224 -195.485 -78.4009 -195.485 212.489 172.95 -78.4009 172.95 221.915 GPRESSURE: 46147000 360.43 -162.518 -171.456 -138.289 143.463 24.5813 24.4826 127.322 219.781 PRESSAVG: 46147000 15.5678 -15.5062 -78.0854 -15.5062 -13.5865 75.9098 -78.0854 75.9098 9.63292 GPRESSAVG: 46147000 15.8258 -13.7791 -78.1732 -14.0844 -15.1903 78.0043 -77.4698 71.216 10.8675 TIMING: 46147000 CPU: 69185.7, 0.00926822/step Wall: 69185.7, 0.00926822/step, 9.91957 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46147000 1905.4629 10444.8045 6920.1813 99.7492 -81297.8619 479.3235 0.0000 0.0000 24209.8632 -37238.4772 307.6621 -61448.3404 -37069.8910 308.5739 222.8760 241.2246 350670.5829 3.8714 3.8343 PRESSURE: 46147500 40.2677 -20.6501 -392.418 -20.6501 1.58681 126.627 -392.418 126.627 -340.519 GPRESSURE: 46147500 154.868 -139.922 -367.382 2.61876 -88.053 103.431 -430.087 -65.2655 -351.451 PRESSAVG: 46147500 -25.6681 -15.9877 -25.8066 -15.9877 35.9463 -11.702 -25.8066 -11.702 9.01944 GPRESSAVG: 46147500 -27.2779 -15.0895 -26.1961 -16.3715 36.4066 -13.0591 -27.5917 -7.46143 8.07576 TIMING: 46147500 CPU: 69190.3, 0.00924685/step Wall: 69190.3, 0.00924685/step, 9.89542 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46147500 1930.7359 10234.4821 6961.0050 100.2771 -81394.1927 599.9506 0.0000 0.0000 24481.5628 -37086.1792 311.1149 -61567.7420 -36901.2593 309.6133 -99.5549 -94.8787 350263.8071 6.4326 5.7348 PRESSURE: 46148000 11.1801 -266.094 11.8226 -266.094 -437.405 423.759 11.8226 423.759 -505.38 GPRESSURE: 46148000 90.5274 -292.151 46.0272 -156.148 -461.002 176.873 -37.1201 384.792 -551.242 PRESSAVG: 46148000 21.4748 -4.20486 -60.8092 -4.20486 -11.8634 38.509 -60.8092 38.509 12.7977 GPRESSAVG: 46148000 22.3169 -6.04606 -59.6982 -1.63466 -12.667 36.6302 -61.4149 38.2973 14.1845 TIMING: 46148000 CPU: 69195, 0.00928825/step Wall: 69195, 0.00928825/step, 9.93843 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46148000 1932.7912 10537.6315 6920.8173 99.9677 -81081.1315 422.7186 0.0000 0.0000 24237.6032 -36929.6020 308.0146 -61167.2052 -36757.2731 310.4507 -310.5351 -307.2387 349722.1986 7.4697 7.9448 LDB: ============= START OF LOAD BALANCING ============== 69198.3 LDB: ============== END OF LOAD BALANCING =============== 69198.3 LDB: =============== DONE WITH MIGRATION ================ 69198.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69198.7 LDB: Largest compute 238 load 0.041679 is 12.6% of average load 0.329695 LDB: Average compute 0.011260 is 3.4% of average load 0.329695 LDB: TIME 69198.7 LOAD: AVG 0.329695 MAX 0.357815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69198.7 LOAD: AVG 0.329695 MAX 0.357815 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69198.7 LOAD: AVG 0.329695 MAX 0.347107 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69198.7 LDB: =============== DONE WITH MIGRATION ================ 69198.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46148500 -534.307 42.978 -73.19 42.978 -229.405 -385.071 -73.19 -385.071 385.628 GPRESSURE: 46148500 -413.529 24.8252 -25.149 313.811 -186.179 -479.715 -101.449 -358.532 338.381 PRESSAVG: 46148500 -2.24716 -3.59902 -15.2105 -3.59902 -49.7953 -1.95255 -15.2105 -1.95255 -15.5527 GPRESSAVG: 46148500 -1.72668 -3.18944 -14.3111 -4.82708 -48.9673 1.35065 -12.5021 -3.18212 -16.1444 TIMING: 46148500 CPU: 69199.6, 0.00928991/step Wall: 69199.6, 0.00928991/step, 9.93891 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46148500 1901.7725 10413.6462 6893.7130 88.8807 -81480.9845 495.5586 0.0000 0.0000 24378.6396 -37308.7739 309.8069 -61687.4134 -37138.8439 310.2799 -126.0282 -87.1090 349067.1345 -22.5317 -22.2795 PRESSURE: 46149000 253.079 9.578 407.04 9.578 215.454 -400.619 407.04 -400.619 94.4535 GPRESSURE: 46149000 387.969 -111.202 520.051 22.8536 317.726 -425.709 527.511 -379.729 -97.3473 PRESSAVG: 46149000 -15.9545 27.3226 22.3967 27.3226 6.84319 -61.6922 22.3967 -61.6922 2.94907 GPRESSAVG: 46149000 -16.4363 28.6965 22.4849 27.1825 6.6142 -63.1999 22.517 -61.531 3.16344 TIMING: 46149000 CPU: 69204.2, 0.0092881/step Wall: 69204.2, 0.0092881/step, 9.93569 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46149000 1898.4374 10466.3378 6944.2501 94.2472 -81498.2274 580.9444 0.0000 0.0000 24470.9445 -37043.0660 310.9799 -61514.0105 -36864.2942 310.3541 187.6622 202.7827 349695.6490 -2.0541 -2.2196 PRESSURE: 46149500 613.74 112.363 -29.1614 112.363 518.851 38.3013 -29.1614 38.3013 380.238 GPRESSURE: 46149500 506.333 202.877 -139.426 269.457 615.725 60.4797 15.8243 22.1513 376.153 PRESSAVG: 46149500 -43.4211 36.1771 10.3225 36.1771 14.5748 22.4818 10.3225 22.4818 -18.2402 GPRESSAVG: 46149500 -45.2047 36.7829 7.94823 36.5286 14.4059 22.684 9.55821 23.2009 -19.3006 TIMING: 46149500 CPU: 69208.9, 0.00928147/step Wall: 69208.9, 0.00928147/step, 9.92731 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46149500 1955.1267 10407.1917 6968.7495 87.6285 -81607.2578 777.1724 0.0000 0.0000 24480.8201 -36930.5688 311.1054 -61411.3889 -36754.8880 310.7082 504.2766 499.4037 349360.0779 -15.6955 -16.6998 LDB: ============= START OF LOAD BALANCING ============== 69213.2 LDB: ============== END OF LOAD BALANCING =============== 69213.2 LDB: =============== DONE WITH MIGRATION ================ 69213.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69213.6 LDB: Largest compute 1316 load 0.041945 is 12.8% of average load 0.328765 LDB: Average compute 0.011251 is 3.4% of average load 0.328765 LDB: TIME 69213.6 LOAD: AVG 0.328765 MAX 0.354002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69213.6 LOAD: AVG 0.328765 MAX 0.354002 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69213.6 LOAD: AVG 0.328765 MAX 0.346594 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69213.6 LDB: =============== DONE WITH MIGRATION ================ 69213.6 Info: useSync: 1 useProxySync: 0 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 225.311 138.295 158.249 138.295 -261.697 344.594 158.249 344.594 598.098 GPRESSURE: 46150000 351.059 163.511 233.378 143.533 -165.856 418.884 130.535 223.659 425.665 PRESSAVG: 46150000 -6.27159 52.0341 -31.5117 52.0341 -43.519 25.4406 -31.5117 25.4406 -25.8443 GPRESSAVG: 46150000 -5.07214 50.7242 -31.9782 51.4594 -43.6443 26.1163 -31.6373 26.7794 -26.0148 TIMING: 46150000 CPU: 69213.5, 0.00932524/step Wall: 69213.5, 0.00932524/step, 9.97282 hours remaining, 3926.460938 MB of memory 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 1863.2879 10542.8224 6952.0624 98.2617 -81480.6454 687.8955 0.0000 0.0000 24277.6889 -37058.6265 308.5240 -61336.3154 -36879.3674 310.8455 187.2371 203.6226 350897.5883 -25.2117 -24.9104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46150000 PRESSURE: 46150500 197.289 33.9196 -9.7504 33.9196 190.215 -221.382 -9.7504 -221.382 453.934 GPRESSURE: 46150500 220.048 48.4467 -33.3886 174.929 158.911 -367.15 -115.927 -107.943 465.303 PRESSAVG: 46150500 22.7476 -28.1972 -23.194 -28.1972 -7.94844 36.212 -23.194 36.212 -23.6079 GPRESSAVG: 46150500 23.9382 -26.5359 -24.194 -28.5615 -7.49171 35.8896 -22.2077 37.0188 -24.0552 TIMING: 46150500 CPU: 69218.3, 0.00942444/step Wall: 69218.3, 0.00942444/step, 10.0776 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46150500 1884.5660 10404.8684 6906.1949 81.1080 -81213.3115 437.7960 0.0000 0.0000 24356.8581 -37141.9202 309.5301 -61498.7783 -36959.6076 309.6291 280.4794 281.4208 349461.7946 -2.9362 -2.5363 PRESSURE: 46151000 409.437 -72.4067 -214.191 -72.4067 275.71 -67.5402 -214.191 -67.5402 577.509 GPRESSURE: 46151000 414.112 -118.034 -229.626 -71.632 387.716 -44.0494 -171.137 -98.5175 561.786 PRESSAVG: 46151000 12.3436 -4.54819 -15.7035 -4.54819 54.9832 28.4231 -15.7035 28.4231 2.9537 GPRESSAVG: 46151000 10.251 -3.3248 -16.7509 -5.10357 56.3144 28.2956 -14.1882 28.3403 4.1197 TIMING: 46151000 CPU: 69222.9, 0.00932573/step Wall: 69222.9, 0.00932573/step, 9.97076 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46151000 1896.8569 10365.6735 7004.1130 90.0468 -81158.2882 594.9225 0.0000 0.0000 24417.9824 -36788.6931 310.3069 -61206.6755 -36612.0192 310.4991 420.8854 454.5381 350383.9882 23.4268 23.5617 LDB: ============= START OF LOAD BALANCING ============== 69228.1 LDB: ============== END OF LOAD BALANCING =============== 69228.1 LDB: =============== DONE WITH MIGRATION ================ 69228.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69228.5 LDB: Largest compute 238 load 0.042066 is 12.8% of average load 0.327891 LDB: Average compute 0.011203 is 3.4% of average load 0.327891 LDB: TIME 69228.5 LOAD: AVG 0.327891 MAX 0.352698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69228.5 LOAD: AVG 0.327891 MAX 0.352698 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69228.5 LOAD: AVG 0.327891 MAX 0.34536 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69228.5 LDB: =============== DONE WITH MIGRATION ================ 69228.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46151500 -410.133 -134.662 99.0221 -134.662 -74.5589 36.7554 99.0221 36.7554 38.5392 GPRESSURE: 46151500 -304.01 -137.957 126.414 -344.792 -136.466 -24.957 33.8878 75.5632 47.5015 PRESSAVG: 46151500 15.2753 5.24932 -2.37929 5.24932 0.38591 44.9649 -2.37929 44.9649 20.8397 GPRESSAVG: 46151500 16.7922 3.43031 -3.45215 6.018 1.71682 43.6085 -2.78485 44.0523 21.2927 TIMING: 46151500 CPU: 69227.5, 0.00925582/step Wall: 69227.5, 0.00925582/step, 9.89473 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46151500 1872.5808 10445.6007 6927.6552 94.4942 -81134.7939 325.4995 0.0000 0.0000 24745.5121 -36723.4514 314.4692 -61468.9635 -36538.5345 311.6432 -148.7174 -130.9914 350523.0471 12.1670 13.2672 PRESSURE: 46152000 -183.561 -211.847 262.212 -211.847 -270.01 -26.3275 262.212 -26.3275 -57.5815 GPRESSURE: 46152000 -188.999 -238.364 305.203 -230.651 -224.626 -203.387 321.579 253.709 65.3869 PRESSAVG: 46152000 33.8962 33.1851 -47.205 33.1851 -9.9333 75.3076 -47.205 75.3076 8.66977 GPRESSAVG: 46152000 33.8759 32.6213 -46.1847 34.359 -8.265 74.3671 -47.0226 74.4384 9.87087 TIMING: 46152000 CPU: 69232.2, 0.00925829/step Wall: 69232.2, 0.00925829/step, 9.89608 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46152000 1945.8771 10356.7096 6995.5061 99.4842 -81018.4813 364.2988 0.0000 0.0000 24409.1020 -36847.5036 310.1940 -61256.6055 -36670.2882 312.2819 -170.3840 -116.0793 348291.7607 10.8776 11.8273 PRESSURE: 46152500 348.515 195.174 172.185 195.174 -386.37 -49.2087 172.185 -49.2087 -341.298 GPRESSURE: 46152500 302.225 71.4085 183.762 316.308 -468.572 120.273 51.3642 -262.037 -191.923 PRESSAVG: 46152500 56.5117 -54.9823 49.7454 -54.9823 -14.6768 -9.78287 49.7454 -9.78287 -11.9517 GPRESSAVG: 46152500 56.3896 -55.0994 50.8757 -54.4204 -16.0773 -9.40881 51.124 -11.0762 -11.4254 TIMING: 46152500 CPU: 69236.8, 0.00926454/step Wall: 69236.8, 0.00926454/step, 9.90148 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46152500 1917.6713 10429.7036 6964.8714 96.0635 -81246.2702 500.8598 0.0000 0.0000 24367.4605 -36969.6402 309.6649 -61337.1006 -36797.8361 311.0765 -126.3843 -119.4234 348909.9977 9.9611 9.6290 LDB: ============= START OF LOAD BALANCING ============== 69243 LDB: ============== END OF LOAD BALANCING =============== 69243 LDB: =============== DONE WITH MIGRATION ================ 69243 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69243.4 LDB: Largest compute 454 load 0.040689 is 12.4% of average load 0.328116 LDB: Average compute 0.011217 is 3.4% of average load 0.328116 LDB: TIME 69243.4 LOAD: AVG 0.328116 MAX 0.360018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69243.4 LOAD: AVG 0.328116 MAX 0.360018 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69243.4 LOAD: AVG 0.328116 MAX 0.345747 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69243.4 LDB: =============== DONE WITH MIGRATION ================ 69243.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46153000 165.956 -272.179 -160.425 -272.179 -572.549 81.4622 -160.425 81.4622 30.8446 GPRESSURE: 46153000 106.095 -242.389 -273.337 -306.374 -464.811 162.911 -27.0184 -76.4685 18.0549 PRESSAVG: 46153000 52.6515 0.836809 -2.0123 0.836809 -52.247 -31.9707 -2.0123 -31.9707 21.173 GPRESSAVG: 46153000 53.0267 1.97337 -2.48733 2.38535 -52.9494 -34.2187 -1.30817 -32.274 21.2688 TIMING: 46153000 CPU: 69241.5, 0.00932313/step Wall: 69241.5, 0.00932313/step, 9.9628 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46153000 1918.5352 10449.8891 6988.9047 92.1715 -81151.2076 390.7072 0.0000 0.0000 24415.8865 -36895.1134 310.2803 -61310.9999 -36723.6021 309.7646 -125.2494 -113.5536 349799.4540 7.1925 7.1154 PRESSURE: 46153500 -249.825 17.8619 -172.186 17.8619 -160.257 -312.827 -172.186 -312.827 119.208 GPRESSURE: 46153500 -41.8116 -93.8396 -30.7336 31.7436 -182.908 -316.118 -242.775 -236.201 18.2142 PRESSAVG: 46153500 48.4404 -43.2635 23.0809 -43.2635 -75.3684 -3.40647 23.0809 -3.40647 -47.2647 GPRESSAVG: 46153500 48.9165 -42.5794 24.1444 -45.955 -74.9997 -4.007 22.2974 -1.97824 -44.9779 TIMING: 46153500 CPU: 69246.1, 0.00930893/step Wall: 69246.1, 0.00930893/step, 9.94633 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46153500 1883.6088 10305.3601 6954.4038 86.9098 -81140.3289 460.3827 0.0000 0.0000 24388.3745 -37061.2892 309.9306 -61449.6636 -36878.0810 310.3947 -96.9583 -68.8353 350587.4978 -24.7309 -23.6870 PRESSURE: 46154000 344.605 113.787 64.8503 113.787 461.825 194.787 64.8503 194.787 524.578 GPRESSURE: 46154000 286.212 77.937 62.1558 162.013 463.991 119.371 11.3063 216.234 661.091 PRESSAVG: 46154000 48.7657 -14.0623 9.03673 -14.0623 -62.3944 4.70084 9.03673 4.70084 19.6608 GPRESSAVG: 46154000 48.0265 -15.1555 8.25922 -11.7341 -60.4167 5.6086 9.31098 2.61925 18.3614 TIMING: 46154000 CPU: 69250.8, 0.00926357/step Wall: 69250.8, 0.00926357/step, 9.89658 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46154000 1893.3925 10349.1076 6885.4929 88.7324 -81417.8395 730.2324 0.0000 0.0000 24504.1259 -36966.7558 311.4016 -61470.8817 -36783.8375 310.0532 443.6693 470.4312 350972.8899 2.0107 1.9904 PRESSURE: 46154500 137.033 13.9308 -152.685 13.9308 394.506 124.965 -152.685 124.965 271.773 GPRESSURE: 46154500 129.495 -9.3655 -104.094 -15.1363 434.13 179.735 -84.1534 191.745 233.137 PRESSAVG: 46154500 -0.434426 27.2353 -37.1581 27.2353 -40.2291 -34.1978 -37.1581 -34.1978 -6.01557 GPRESSAVG: 46154500 0.416761 26.7753 -39.0163 26.3666 -39.9946 -35.5173 -36.1581 -33.4011 -7.10948 TIMING: 46154500 CPU: 69255.4, 0.00932064/step Wall: 69255.4, 0.00932064/step, 9.95626 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46154500 1894.7883 10448.8680 6961.1536 96.9966 -81308.4280 673.9305 0.0000 0.0000 24696.2523 -36536.4388 313.8432 -61232.6911 -36358.0046 311.3531 267.7707 265.5877 349860.5097 -15.5597 -15.5624 LDB: ============= START OF LOAD BALANCING ============== 69257.9 LDB: ============== END OF LOAD BALANCING =============== 69257.9 LDB: =============== DONE WITH MIGRATION ================ 69257.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69258.3 LDB: Largest compute 3083 load 0.042499 is 12.9% of average load 0.329819 LDB: Average compute 0.011234 is 3.4% of average load 0.329819 LDB: TIME 69258.3 LOAD: AVG 0.329819 MAX 0.356199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69258.3 LOAD: AVG 0.329819 MAX 0.356199 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69258.3 LOAD: AVG 0.329819 MAX 0.347625 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69258.3 LDB: =============== DONE WITH MIGRATION ================ 69258.3 Info: useSync: 1 useProxySync: 0 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 -379.075 18.289 -77.1137 18.289 93.266 146.209 -77.1137 146.209 425.007 GPRESSURE: 46155000 -284.536 106.934 -90.4445 -150.441 52.532 185.934 -68.4403 116.695 363.137 PRESSAVG: 46155000 -12.7625 31.8265 21.7464 31.8265 0.605364 -8.68498 21.7464 -8.68498 -25.6642 GPRESSAVG: 46155000 -11.4867 32.1878 22.1645 30.0328 1.18467 -6.69917 20.945 -7.84112 -27.545 TIMING: 46155000 CPU: 69260.1, 0.0093186/step Wall: 69260.1, 0.0093186/step, 9.95278 hours remaining, 3926.460938 MB of memory 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 1919.6635 10263.5942 6926.2333 92.4779 -81500.1086 921.8603 0.0000 0.0000 24605.3135 -36770.9659 312.6875 -61376.2794 -36581.6228 312.6730 46.3995 43.7110 351194.6647 -12.6071 -12.6157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46155000 PRESSURE: 46155500 -290.25 -393.705 135.966 -393.705 31.4215 -173.566 135.966 -173.566 -114.287 GPRESSURE: 46155500 -389.914 -301.845 123.933 -397.322 199.823 -125.208 8.54206 -68.7345 -107.607 PRESSAVG: 46155500 68.4684 90.6037 36.3716 90.6037 -16.1253 -56.1595 36.3716 -56.1595 32.6479 GPRESSAVG: 46155500 68.4784 89.7049 36.6314 90.6592 -16.0834 -54.7467 37.8078 -57.0903 31.6733 TIMING: 46155500 CPU: 69264.7, 0.00923768/step Wall: 69264.7, 0.00923768/step, 9.86507 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46155500 1842.8934 10344.8333 6922.0597 102.2669 -81280.0003 605.9640 0.0000 0.0000 24453.4159 -37008.5670 310.7572 -61461.9830 -36825.4070 310.8985 -124.3720 -99.2325 352631.7055 28.3303 28.0228 PRESSURE: 46156000 -58.3743 -94.6336 95.6663 -94.6336 152.253 61.5449 95.6663 61.5449 -220.351 GPRESSURE: 46156000 -140.809 -43.0973 -56.5353 -183.093 158.707 16.7217 102.199 231.352 -148.767 PRESSAVG: 46156000 23.0594 48.582 6.15567 48.582 -52.7665 -9.26206 6.15567 -9.26206 -21.6931 GPRESSAVG: 46156000 22.1254 50.6265 4.10124 47.4666 -52.1618 -9.97305 7.61893 -9.10109 -21.6245 TIMING: 46156000 CPU: 69269.3, 0.0092687/step Wall: 69269.3, 0.0092687/step, 9.89691 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46156000 1924.7650 10385.0622 6903.6038 85.2602 -81188.4548 583.5933 0.0000 0.0000 24344.0586 -36962.1116 309.3675 -61306.1702 -36779.7626 308.7339 -42.1574 -43.6229 350869.3852 -17.1334 -17.2203 LDB: ============= START OF LOAD BALANCING ============== 69272.7 LDB: ============== END OF LOAD BALANCING =============== 69272.7 LDB: =============== DONE WITH MIGRATION ================ 69272.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69273.1 LDB: Largest compute 3084 load 0.044294 is 13.5% of average load 0.327549 LDB: Average compute 0.011194 is 3.4% of average load 0.327549 LDB: TIME 69273.1 LOAD: AVG 0.327549 MAX 0.350921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69273.1 LOAD: AVG 0.327549 MAX 0.350921 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69273.1 LOAD: AVG 0.327549 MAX 0.345359 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69273.1 LDB: =============== DONE WITH MIGRATION ================ 69273.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46156500 158.091 -159.079 -209.164 -159.079 97.8696 -19.3722 -209.164 -19.3722 -21.0357 GPRESSURE: 46156500 124.371 -59.8231 -227.917 -246.981 75.0493 21.7513 -82.787 47.3269 74.9539 PRESSAVG: 46156500 47.8828 41.6719 8.86695 41.6719 -88.9767 -47.8998 8.86695 -47.8998 -28.3931 GPRESSAVG: 46156500 48.5312 40.9271 9.13081 42.8044 -87.2124 -48.7956 8.53828 -48.5408 -26.6732 TIMING: 46156500 CPU: 69274, 0.0092827/step Wall: 69274, 0.0092827/step, 9.91057 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46156500 1960.6669 10570.3766 6906.8465 86.9047 -81377.3128 557.6698 0.0000 0.0000 24436.5369 -36858.3115 310.5427 -61294.8484 -36691.5302 309.9885 78.3081 91.4581 351746.2494 -23.1624 -21.7848 PRESSURE: 46157000 301.633 -387.12 -133.482 -387.12 -490.296 -62.0939 -133.482 -62.0939 -65.9919 GPRESSURE: 46157000 195.809 -378.504 -98.9782 -293.982 -401.61 13.4738 -39.1241 -21.5784 -29.0929 PRESSAVG: 46157000 40.7589 18.6838 5.7306 18.6838 -37.9552 -19.9836 5.7306 -19.9836 -12.4695 GPRESSAVG: 46157000 38.3615 17.801 5.0701 19.3932 -38.6518 -18.5072 8.48491 -18.6344 -12.3181 TIMING: 46157000 CPU: 69278.6, 0.00931469/step Wall: 69278.6, 0.00931469/step, 9.94343 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46157000 1873.9974 10588.2731 6945.9672 96.3662 -81066.3343 358.9428 0.0000 0.0000 24330.0214 -36872.7662 309.1891 -61202.7877 -36695.3643 311.7636 -84.8850 -78.2981 351513.6109 -3.2219 -4.2028 PRESSURE: 46157500 -367.788 58.8845 -58.1 58.8845 839.944 -252.381 -58.1 -252.381 -54.0176 GPRESSURE: 46157500 -135.431 -89.1123 162.836 -119.91 622.918 -374.347 -77.2567 -243.128 -34.9083 PRESSAVG: 46157500 28.2221 -3.25674 5.57777 -3.25674 37.9788 17.31 5.57777 17.31 -8.29029 GPRESSAVG: 46157500 27.3379 -4.88561 5.22524 -4.95262 36.643 17.1829 4.9823 17.1054 -7.7881 TIMING: 46157500 CPU: 69283.3, 0.00933915/step Wall: 69283.3, 0.00933915/step, 9.96824 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46157500 1891.5044 10566.0352 6970.2870 88.8443 -81311.1563 451.5010 0.0000 0.0000 24244.1060 -37098.8783 308.0973 -61342.9843 -36924.4472 310.4112 139.3793 150.8598 349491.4771 19.3035 18.7309 LDB: ============= START OF LOAD BALANCING ============== 69287.6 LDB: ============== END OF LOAD BALANCING =============== 69287.6 LDB: =============== DONE WITH MIGRATION ================ 69287.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69288 LDB: Largest compute 238 load 0.042642 is 13.0% of average load 0.328955 LDB: Average compute 0.011228 is 3.4% of average load 0.328955 LDB: TIME 69288 LOAD: AVG 0.328955 MAX 0.356555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69288 LOAD: AVG 0.328955 MAX 0.356555 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69288 LOAD: AVG 0.328955 MAX 0.34674 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69288 LDB: =============== DONE WITH MIGRATION ================ 69288 Info: useSync: 1 useProxySync: 0 PRESSURE: 46158000 335.057 -328.68 58.8924 -328.68 126.588 171.915 58.8924 171.915 -340.087 GPRESSURE: 46158000 283.123 -377.511 78.4393 -398.825 156.321 110.54 160.602 203.11 -236.548 PRESSAVG: 46158000 25.4806 8.44874 7.90756 8.44874 -14.3304 -70.4015 7.90756 -70.4015 -10.2054 GPRESSAVG: 46158000 26.4771 8.69136 7.40262 8.42953 -15.047 -69.9443 9.30225 -71.664 -11.2526 TIMING: 46158000 CPU: 69288, 0.00932926/step Wall: 69288, 0.00932926/step, 9.9564 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46158000 1937.2263 10401.3950 6970.5281 80.1529 -81439.5103 551.6933 0.0000 0.0000 24354.2857 -37144.2291 309.4974 -61498.5148 -36970.2912 309.9771 40.5192 67.6321 349715.1365 0.3150 0.0592 PRESSURE: 46158500 728.228 -53.3347 -130.175 -53.3347 53.1677 -107.082 -130.175 -107.082 295.969 GPRESSURE: 46158500 582.3 -139.744 -98.2381 70.7075 199.343 -179.499 -227.121 -57.0112 312.677 PRESSAVG: 46158500 -8.73797 -24.9766 1.71294 -24.9766 -15.7811 -11.9238 1.71294 -11.9238 7.26531 GPRESSAVG: 46158500 -8.96943 -26.9447 2.57745 -24.3126 -17.2137 -10.3543 1.36441 -12.4796 7.40048 TIMING: 46158500 CPU: 69292.6, 0.00925554/step Wall: 69292.6, 0.00925554/step, 9.87643 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46158500 1890.7595 10390.0770 6877.9966 92.3228 -81633.5847 906.0035 0.0000 0.0000 24513.4109 -36963.0145 311.5196 -61476.4254 -36786.5886 310.4217 359.1218 364.7734 351536.8896 -5.7512 -6.2609 PRESSURE: 46159000 -398.739 259.969 152.931 259.969 -167.913 -250.705 152.931 -250.705 -888.018 GPRESSURE: 46159000 -375.566 47.0269 119.204 280.045 -117.205 -180.602 327.838 -338.953 -923.405 PRESSAVG: 46159000 -0.477665 -21.5474 -18.7631 -21.5474 0.204995 37.7663 -18.7631 37.7663 6.58472 GPRESSAVG: 46159000 0.353964 -21.1256 -17.7082 -21.9026 0.161588 38.9114 -16.6268 39.7643 4.68655 TIMING: 46159000 CPU: 69297.2, 0.00923628/step Wall: 69297.2, 0.00923628/step, 9.8546 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46159000 1897.6719 10460.1743 6919.3801 89.7231 -81545.0451 507.8316 0.0000 0.0000 24448.3647 -37221.8994 310.6930 -61670.2641 -37044.2817 310.2862 -484.8900 -472.0586 350109.6284 2.1040 1.7340 LDB: ============= START OF LOAD BALANCING ============== 69302.4 LDB: ============== END OF LOAD BALANCING =============== 69302.4 LDB: =============== DONE WITH MIGRATION ================ 69302.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69302.8 LDB: Largest compute 1316 load 0.041935 is 12.8% of average load 0.328229 LDB: Average compute 0.011209 is 3.4% of average load 0.328229 LDB: TIME 69302.8 LOAD: AVG 0.328229 MAX 0.353237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69302.8 LOAD: AVG 0.328229 MAX 0.353237 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69302.8 LOAD: AVG 0.328229 MAX 0.345838 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69302.8 LDB: =============== DONE WITH MIGRATION ================ 69302.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46159500 -379.982 72.9666 -366.942 72.9666 399.083 181.429 -366.942 181.429 -344.191 GPRESSURE: 46159500 -341.937 23.7203 -392.191 96.6495 348.26 163.717 -311.403 142.453 -224.335 PRESSAVG: 46159500 42.5892 -5.52761 -29.0736 -5.52761 -19.4561 28.0942 -29.0736 28.0942 -0.0510219 GPRESSAVG: 46159500 43.1201 -5.67637 -28.9253 -6.96883 -20.4507 29.7636 -29.8347 26.0156 2.64845 TIMING: 46159500 CPU: 69301.9, 0.00928942/step Wall: 69301.9, 0.00928943/step, 9.91001 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46159500 1911.8714 10531.9024 6978.3616 87.5427 -81454.0561 555.6806 0.0000 0.0000 24348.3071 -37040.3903 309.4215 -61388.6974 -36865.0236 310.7281 -108.3635 -72.6706 351059.2630 7.6940 8.4393 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 -183.63 -23.7738 158.316 -23.7738 -271.036 -116.741 158.316 -116.741 124.887 GPRESSURE: 46160000 -136.615 -126.186 13.4585 -41.0778 -246.824 -70.5989 108.835 -144.51 55.8524 PRESSAVG: 46160000 -1.57152 -56.378 -60.6994 -56.378 10.4478 56.7387 -60.6994 56.7387 -15.0017 GPRESSAVG: 46160000 0.286477 -57.5251 -61.6038 -54.8816 9.21785 54.8233 -61.0943 56.6871 -15.2613 TIMING: 46160000 CPU: 69306.5, 0.00925903/step Wall: 69306.5, 0.00925903/step, 9.8763 hours remaining, 3926.460938 MB of memory 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 1917.3587 10492.3920 6931.8351 88.5187 -81216.9789 502.8719 0.0000 0.0000 24145.9894 -37138.0131 306.8504 -61284.0025 -36960.4040 308.8532 -109.9264 -109.1953 351041.9049 -2.0418 -1.9190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46160000 PRESSURE: 46160500 -414.651 -308.622 -319.924 -308.622 -501.182 245.558 -319.924 245.558 -157.609 GPRESSURE: 46160500 -374.147 -239.54 -229.257 -295.771 -388.415 187.582 -299.972 232.292 -172.446 PRESSAVG: 46160500 -19.5009 0.0595871 -13.7587 0.0595871 8.61192 54.4969 -13.7587 54.4969 22.8161 GPRESSAVG: 46160500 -20.7316 -1.81631 -12.0707 1.77643 9.22672 54.8875 -12.9152 52.7298 23.2888 TIMING: 46160500 CPU: 69311.1, 0.00925078/step Wall: 69311.1, 0.00925078/step, 9.86621 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46160500 1873.1945 10434.3813 6909.5313 83.6878 -81726.1188 696.5983 0.0000 0.0000 24543.8191 -37184.9065 311.9060 -61728.7256 -37001.8055 309.7136 -357.8142 -311.6695 351319.0650 3.9757 3.9280 LDB: ============= START OF LOAD BALANCING ============== 69317.2 LDB: ============== END OF LOAD BALANCING =============== 69317.2 LDB: =============== DONE WITH MIGRATION ================ 69317.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69317.6 LDB: Largest compute 3083 load 0.044715 is 13.6% of average load 0.328042 LDB: Average compute 0.011219 is 3.4% of average load 0.328042 LDB: TIME 69317.6 LOAD: AVG 0.328042 MAX 0.349494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69317.6 LOAD: AVG 0.328042 MAX 0.349494 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69317.6 LOAD: AVG 0.328042 MAX 0.345878 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69317.6 LDB: =============== DONE WITH MIGRATION ================ 69317.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46161000 -350.273 -7.69739 -354.8 -7.69739 451.414 18.9972 -354.8 18.9972 456.405 GPRESSURE: 46161000 -176.973 -23.8509 -389.166 -161.779 365.663 12.6785 -292.059 65.3756 376.993 PRESSAVG: 46161000 0.329656 -4.54775 -35.9098 -4.54775 -65.8476 5.9953 -35.9098 5.9953 -1.477 GPRESSAVG: 46161000 0.233455 -3.73316 -36.7325 -7.15719 -66.4933 6.94503 -35.2224 7.72075 -2.0321 TIMING: 46161000 CPU: 69315.7, 0.00923145/step Wall: 69315.7, 0.00923145/step, 9.84432 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46161000 1928.6022 10632.9452 6946.9537 91.6157 -81629.6340 540.3122 0.0000 0.0000 24586.2700 -36902.9351 312.4455 -61489.2051 -36722.0134 310.6196 185.8488 188.5610 350432.8258 -22.3317 -22.7640 PRESSURE: 46161500 -843.659 -359.46 -633.025 -359.46 -424.143 89.6226 -633.025 89.6226 -324.764 GPRESSURE: 46161500 -815.955 -284.461 -558.914 -284.613 -266.766 92.4684 -508.35 78.8866 -389.508 PRESSAVG: 46161500 -52.0699 7.70824 1.11803 7.70824 2.49711 4.31236 1.11803 4.31236 14.4004 GPRESSAVG: 46161500 -51.699 8.68721 0.728281 9.68867 4.89083 4.98159 1.25285 3.62251 15.5424 TIMING: 46161500 CPU: 69320.3, 0.00924208/step Wall: 69320.3, 0.00924208/step, 9.85437 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46161500 1930.6987 10475.0351 6965.3130 84.3185 -81247.8289 475.3188 0.0000 0.0000 24436.0235 -36881.1212 310.5362 -61317.1448 -36702.6062 310.7910 -530.8556 -490.7432 351490.9216 -11.7241 -10.4219 PRESSURE: 46162000 108.398 190.87 -48.6957 190.87 73.9127 -15.7851 -48.6957 -15.7851 -121.6 GPRESSURE: 46162000 59.1506 72.4011 -22.9926 271.565 179.614 51.9134 -138.923 -159.56 -101.72 PRESSAVG: 46162000 20.6484 34.2537 18.14 34.2537 41.9386 33.7297 18.14 33.7297 23.9854 GPRESSAVG: 46162000 23.5769 32.2584 19.1593 33.9645 42.0236 33.5537 16.2637 33.39 23.2143 TIMING: 46162000 CPU: 69325, 0.00923971/step Wall: 69325, 0.00923971/step, 9.85056 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46162000 1935.8098 10485.1909 6980.8543 94.7783 -81646.3029 742.4875 0.0000 0.0000 24158.9003 -37248.2818 307.0144 -61407.1820 -37069.7162 310.9892 20.2369 45.6815 351117.8727 28.8575 29.6050 PRESSURE: 46162500 -171.944 -332.873 366.103 -332.873 -781.016 -213.951 366.103 -213.951 -846.038 GPRESSURE: 46162500 -75.8609 -315.088 220.517 -399.368 -698.657 -127.386 489.778 -238.958 -966.165 PRESSAVG: 46162500 19.0838 -3.24235 -28.7554 -3.24235 9.13365 -26.0595 -28.7554 -26.0595 24.8676 GPRESSAVG: 46162500 20.4776 -2.0613 -29.5909 -3.38801 7.45171 -26.4019 -28.536 -27.5902 25.2713 TIMING: 46162500 CPU: 69329.6, 0.00921123/step Wall: 69329.6, 0.00921123/step, 9.81892 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46162500 1973.8208 10404.5161 6992.4459 89.3630 -81422.8689 433.0326 0.0000 0.0000 24417.9896 -37111.7009 310.3070 -61529.6905 -36923.3392 309.5465 -599.6661 -580.2276 351133.0406 17.6950 17.7335 LDB: ============= START OF LOAD BALANCING ============== 69332 LDB: ============== END OF LOAD BALANCING =============== 69332 LDB: =============== DONE WITH MIGRATION ================ 69332 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69332.4 LDB: Largest compute 3083 load 0.042774 is 13.0% of average load 0.329262 LDB: Average compute 0.011234 is 3.4% of average load 0.329262 LDB: TIME 69332.4 LOAD: AVG 0.329262 MAX 0.353893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69332.4 LOAD: AVG 0.329262 MAX 0.353893 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69332.4 LOAD: AVG 0.329262 MAX 0.34693 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69332.4 LDB: =============== DONE WITH MIGRATION ================ 69332.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46163000 -227.796 -299.899 -31.064 -299.899 -606.038 -18.9318 -31.064 -18.9318 44.4883 GPRESSURE: 46163000 -276.644 -268.512 -59.9927 -232.67 -568.177 35.5999 -79.3756 -148.154 157.753 PRESSAVG: 46163000 -43.3164 -17.8854 -41.5351 -17.8854 28.3364 1.83316 -41.5351 1.83316 10.0091 GPRESSAVG: 46163000 -42.7486 -17.8913 -42.0942 -19.2407 28.3179 2.61619 -40.128 2.64627 8.89062 TIMING: 46163000 CPU: 69334.2, 0.00925466/step Wall: 69334.2, 0.00925466/step, 9.86393 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46163000 1888.6561 10441.0556 6924.4444 91.5675 -81511.5261 565.2211 0.0000 0.0000 24461.4023 -37139.1792 310.8587 -61600.5815 -36971.4053 309.6328 -263.1152 -229.0227 351125.1559 -1.6569 -1.8467 PRESSURE: 46163500 -179.133 -69.7507 39.4068 -69.7507 193.959 321.255 39.4068 321.255 -320.685 GPRESSURE: 46163500 -170.25 -150.157 127.93 0.189106 161.874 336.13 -212.866 163.149 -252.496 PRESSAVG: 46163500 -50.8544 -12.4324 8.3832 -12.4324 12.3024 2.35485 8.3832 2.35485 -11.74 GPRESSAVG: 46163500 -49.7151 -10.4953 8.95903 -10.49 10.9126 2.11664 7.00823 1.39136 -9.92369 TIMING: 46163500 CPU: 69338.8, 0.00928883/step Wall: 69338.8, 0.00928883/step, 9.89905 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46163500 1900.1499 10386.7025 6894.1168 86.6926 -81359.5692 557.7888 0.0000 0.0000 24376.0228 -37158.0958 309.7737 -61534.1186 -36976.3196 309.6684 -101.9529 -86.9574 349467.6843 -16.7640 -16.2421 PRESSURE: 46164000 -277.073 -251.252 247.368 -251.252 32.631 236.161 247.368 236.161 396.374 GPRESSURE: 46164000 -42.3233 -215.359 297.149 -52.3759 7.47221 165.951 192.283 331.524 231.071 PRESSAVG: 46164000 17.4631 44.2518 -20.3482 44.2518 -31.0133 57.6387 -20.3482 57.6387 20.7265 GPRESSAVG: 46164000 15.6196 43.7535 -19.0029 43.4259 -30.6515 54.9326 -17.296 56.6556 20.3543 TIMING: 46164000 CPU: 69343.5, 0.00923614/step Wall: 69343.5, 0.00923614/step, 9.84162 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46164000 1926.5289 10411.3375 6906.1017 74.3729 -81168.6572 426.8166 0.0000 0.0000 24406.6204 -37016.8794 310.1625 -61423.4998 -36836.4485 310.1844 50.6439 65.4068 349236.8901 2.3921 1.7742 LDB: ============= START OF LOAD BALANCING ============== 69346.8 LDB: ============== END OF LOAD BALANCING =============== 69346.8 LDB: =============== DONE WITH MIGRATION ================ 69346.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69347.2 LDB: Largest compute 3083 load 0.043259 is 13.1% of average load 0.329673 LDB: Average compute 0.011252 is 3.4% of average load 0.329673 LDB: TIME 69347.2 LOAD: AVG 0.329673 MAX 0.353348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69347.2 LOAD: AVG 0.329673 MAX 0.353348 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69347.2 LOAD: AVG 0.329673 MAX 0.346991 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69347.2 LDB: =============== DONE WITH MIGRATION ================ 69347.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46164500 298.276 223.457 144.715 223.457 -133.734 159.282 144.715 159.282 -654.346 GPRESSURE: 46164500 289.027 119.84 35.2085 224.191 -188.045 236.964 -36.5857 78.7 -513.798 PRESSAVG: 46164500 -6.69816 -6.27107 -8.53513 -6.27107 3.10379 36.1754 -8.53513 36.1754 10.3317 GPRESSAVG: 46164500 -5.43692 -5.2454 -9.00612 -6.04092 4.58636 38.8874 -12.2914 35.2077 10.6546 TIMING: 46164500 CPU: 69348.1, 0.00926605/step Wall: 69348.1, 0.00926605/step, 9.8722 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46164500 1894.2648 10488.0735 6900.2414 94.0649 -81086.3794 221.3634 0.0000 0.0000 24546.7555 -36941.6159 311.9434 -61488.3714 -36750.5591 310.0696 -163.2683 -137.6051 348785.3006 2.2458 3.2680 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 118.025 -14.6264 -45.8744 -14.6264 327.536 101.501 -45.8744 101.501 302.133 GPRESSURE: 46165000 106.194 4.28944 -55.6781 80.8063 319.377 162.995 -22.0247 34.251 401.987 PRESSAVG: 46165000 56.3518 32.8994 4.78535 32.8994 -3.97662 22.6589 4.78535 22.6589 3.1867 GPRESSAVG: 46165000 56.3462 34.7377 5.63708 33.8985 -5.57995 23.1662 5.53037 21.9797 2.69781 TIMING: 46165000 CPU: 69352.8, 0.00937383/step Wall: 69352.8, 0.00937383/step, 9.98574 hours remaining, 3926.460938 MB of memory 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 1830.8850 10490.2292 6895.5488 82.9033 -81469.8243 516.7030 0.0000 0.0000 24574.0317 -37079.5235 312.2900 -61653.5552 -36905.3281 310.9268 249.2312 275.8525 349911.6820 18.5206 17.8213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46165000 PRESSURE: 46165500 107.44 118.951 320.66 118.951 286.021 167.982 320.66 167.982 233.026 GPRESSURE: 46165500 157.454 230.595 373.899 150.031 378.289 203.164 72.5461 127.248 143.664 PRESSAVG: 46165500 14.1499 20.5337 102.906 20.5337 15.9119 -5.92006 102.906 -5.92006 -28.5903 GPRESSAVG: 46165500 13.1157 17.6201 102.372 19.9715 17.1948 -5.94075 102.296 -5.53084 -27.7588 TIMING: 46165500 CPU: 69357.4, 0.00928657/step Wall: 69357.4, 0.00928657/step, 9.89149 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46165500 1857.4593 10300.4880 6939.0049 82.2856 -81588.3021 585.3813 0.0000 0.0000 24571.5834 -37252.0995 312.2589 -61823.6829 -37073.9143 309.5374 208.8292 226.4692 349105.4597 0.4905 0.8506 LDB: ============= START OF LOAD BALANCING ============== 69361.7 LDB: ============== END OF LOAD BALANCING =============== 69361.7 LDB: =============== DONE WITH MIGRATION ================ 69361.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69362.1 LDB: Largest compute 238 load 0.043567 is 13.2% of average load 0.330099 LDB: Average compute 0.011266 is 3.4% of average load 0.330099 LDB: TIME 69362.1 LOAD: AVG 0.330099 MAX 0.353026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69362.1 LOAD: AVG 0.330099 MAX 0.353026 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69362.1 LOAD: AVG 0.330099 MAX 0.347908 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69362.1 LDB: =============== DONE WITH MIGRATION ================ 69362.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46166000 122.2 199.179 -594.961 199.179 233.077 324.788 -594.961 324.788 465.018 GPRESSURE: 46166000 96.4582 91.7671 -419.353 166.061 317.837 235.889 -767.581 239.915 421.611 PRESSAVG: 46166000 24.1672 12.5745 25.1154 12.5745 28.229 27.2282 25.1154 27.2282 -18.3265 GPRESSAVG: 46166000 24.196 12.8292 25.8514 10.1454 27.1465 29.5548 25.5657 28.4922 -19.2112 TIMING: 46166000 CPU: 69362.1, 0.00931467/step Wall: 69362.1, 0.00931466/step, 9.92012 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46166000 1922.7555 10508.6278 6941.7266 97.6139 -81448.2459 560.3761 0.0000 0.0000 24680.0171 -36737.1289 313.6369 -61417.1460 -36564.9628 310.4372 273.4320 278.6353 348275.0679 11.3566 10.7105 PRESSURE: 46166500 -146.711 -317.312 172.866 -317.312 -187.303 17.694 172.866 17.694 154.34 GPRESSURE: 46166500 -7.83961 -158.178 224.053 -354.563 -153.037 -152.84 -198.36 103.742 76.2064 PRESSAVG: 46166500 -7.08566 -59.3736 -1.265 -59.3736 -2.84412 30.6676 -1.265 30.6676 -7.56913 GPRESSAVG: 46166500 -4.51573 -61.4445 -2.74591 -57.9079 -4.96904 29.2077 -2.28685 29.6602 -8.87335 TIMING: 46166500 CPU: 69366.7, 0.00930189/step Wall: 69366.7, 0.00930189/step, 9.90522 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46166500 1857.8423 10325.4541 6989.0798 90.2594 -81330.9908 404.1332 0.0000 0.0000 24371.9741 -37292.2479 309.7222 -61664.2220 -37111.9498 310.7874 -59.8913 -28.2232 348258.8726 -5.8330 -6.1194 PRESSURE: 46167000 -130.962 -54.4565 95.3414 -54.4565 445.734 130.24 95.3414 130.24 328.425 GPRESSURE: 46167000 27.0566 -63.6079 117.752 85.5203 403.12 67.753 218.468 255.116 251.812 PRESSAVG: 46167000 0.303128 -33.941 42.6435 -33.941 -4.93215 63.612 42.6435 63.612 6.04731 GPRESSAVG: 46167000 -0.167529 -33.9144 42.9057 -33.3232 -4.83724 61.256 42.0906 63.6018 6.92561 TIMING: 46167000 CPU: 69371.4, 0.00931852/step Wall: 69371.4, 0.00931852/step, 9.92164 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46167000 1920.2625 10344.2509 6945.2547 100.2097 -81396.6804 588.4316 0.0000 0.0000 24677.3787 -36820.8922 313.6033 -61498.2709 -36638.5812 311.2050 214.3990 227.3296 349883.4012 0.4728 0.6403 LDB: ============= START OF LOAD BALANCING ============== 69376.6 LDB: ============== END OF LOAD BALANCING =============== 69376.6 LDB: =============== DONE WITH MIGRATION ================ 69376.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69377 LDB: Largest compute 1184 load 0.045730 is 13.9% of average load 0.329962 LDB: Average compute 0.011229 is 3.4% of average load 0.329962 LDB: TIME 69377 LOAD: AVG 0.329962 MAX 0.35927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69377 LOAD: AVG 0.329962 MAX 0.35927 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69377 LOAD: AVG 0.329962 MAX 0.347754 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69377 LDB: =============== DONE WITH MIGRATION ================ 69377 Info: useSync: 1 useProxySync: 0 PRESSURE: 46167500 0.454218 -139.376 -194.534 -139.377 -730.717 242.714 -194.534 242.714 -90.3888 GPRESSURE: 46167500 -21.5067 -14.797 -37.9915 -185.545 -601.219 89.5123 -295.317 114.992 -97.1614 PRESSAVG: 46167500 -2.64463 -38.4548 -11.7737 -38.4548 47.1253 112.732 -11.7737 112.732 -2.93615 GPRESSAVG: 46167500 -2.79999 -35.461 -13.083 -39.9716 45.4364 113.379 -11.2589 109.485 -3.33799 TIMING: 46167500 CPU: 69376, 0.00929346/step Wall: 69376, 0.00929346/step, 9.89366 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46167500 1905.0310 10377.4093 6957.6459 107.5683 -81328.3207 438.3408 0.0000 0.0000 24594.0700 -36948.2553 312.5446 -61542.3253 -36772.0177 311.0629 -273.5504 -239.9625 350269.9072 13.8482 13.0995 PRESSURE: 46168000 640.703 -351.126 41.6174 -351.126 -178 114.788 41.6174 114.788 -395.245 GPRESSURE: 46168000 506.805 -501.958 49.3427 -360.453 -55.4662 112.758 3.87855 42.8093 -409.404 PRESSAVG: 46168000 42.8652 -73.673 1.1246 -73.673 -38.9441 4.72931 1.1246 4.72931 17.1348 GPRESSAVG: 46168000 42.6597 -74.4691 1.8869 -72.4484 -37.6739 5.26628 2.82335 6.00633 17.3713 TIMING: 46168000 CPU: 69380.7, 0.0092399/step Wall: 69380.7, 0.0092399/step, 9.83536 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46168000 1892.4195 10416.9354 6906.4572 89.8771 -81671.5378 598.0324 0.0000 0.0000 24309.2371 -37458.5791 308.9249 -61767.8162 -37281.7519 310.1395 22.4861 13.9784 350145.3114 7.0186 7.4524 PRESSURE: 46168500 -46.2854 136.259 124.915 136.259 -165.561 296.894 124.915 296.894 175.448 GPRESSURE: 46168500 -70.4147 211.633 310.276 73.0633 -137.707 192.738 18.7316 330.659 248.924 PRESSAVG: 46168500 -12.5221 -9.47209 32.0834 -9.47209 21.8833 -9.18949 32.0834 -9.18949 -0.137332 GPRESSAVG: 46168500 -11.9225 -12.178 32.0173 -11.7722 22.3341 -8.74178 30.323 -5.5963 -0.258686 TIMING: 46168500 CPU: 69385.3, 0.00922572/step Wall: 69385.3, 0.00922572/step, 9.81898 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46168500 1940.2751 10397.8512 6947.1072 86.4618 -81775.5746 711.4476 0.0000 0.0000 24346.1799 -37346.2519 309.3944 -61692.4318 -37160.5075 309.4924 -12.1328 13.6005 349610.0358 3.0746 3.3843 LDB: ============= START OF LOAD BALANCING ============== 69391.4 LDB: ============== END OF LOAD BALANCING =============== 69391.4 LDB: =============== DONE WITH MIGRATION ================ 69391.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69391.8 LDB: Largest compute 1316 load 0.041901 is 12.7% of average load 0.330757 LDB: Average compute 0.011285 is 3.4% of average load 0.330757 LDB: TIME 69391.8 LOAD: AVG 0.330757 MAX 0.353787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69391.8 LOAD: AVG 0.330757 MAX 0.353787 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69391.8 LOAD: AVG 0.330757 MAX 0.348094 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69391.8 LDB: =============== DONE WITH MIGRATION ================ 69391.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46169000 1.87854 -70.175 -526.112 -70.175 -152.326 109.409 -526.112 109.409 -51.4593 GPRESSURE: 46169000 87.8423 -66.2995 -515.465 -177.833 -204.221 45.5607 -259.644 126.292 15.2706 PRESSAVG: 46169000 44.834 32.3975 56.7341 32.3975 -29.62 12.0053 56.7341 12.0053 23.0241 GPRESSAVG: 46169000 46.8515 33.4372 57.5169 32.8505 -30.7321 11.5493 58.3354 10.1631 22.3476 TIMING: 46169000 CPU: 69389.9, 0.00927925/step Wall: 69389.9, 0.00927925/step, 9.87466 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46169000 1884.8254 10408.0151 6975.6759 80.3501 -81316.6618 500.8154 0.0000 0.0000 24360.4507 -37106.5293 309.5758 -61466.9799 -36944.9555 309.5245 -67.3023 -33.7027 349709.7357 12.7461 12.8223 PRESSURE: 46169500 -8.36189 76.4285 153.607 76.4285 268.836 95.6553 153.607 95.6553 344.75 GPRESSURE: 46169500 -64.2725 230.622 63.7868 59.5141 337.952 209.968 352.687 -14.308 433.946 PRESSAVG: 46169500 -20.2184 42.4487 48.0233 42.4487 29.0868 -2.4233 48.0233 -2.4233 -14.3235 GPRESSAVG: 46169500 -21.8955 40.097 49.1311 44.3612 28.9794 -2.77939 48.4572 -3.29411 -13.3302 TIMING: 46169500 CPU: 69394.5, 0.00923389/step Wall: 69394.5, 0.00923389/step, 9.82512 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46169500 1864.3140 10484.7884 6964.5317 73.3604 -81327.2267 560.4096 0.0000 0.0000 24175.6661 -37204.1563 307.2275 -61379.8225 -37029.1016 310.4002 201.7415 235.8754 349558.3357 -1.8184 -2.0821 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 -244.787 624.686 396.356 624.686 329.463 108.53 396.356 108.53 -230.987 GPRESSURE: 46170000 -136.148 566.039 377.422 462.602 306.725 11.0321 245.053 166.055 -311.976 PRESSAVG: 46170000 41.8885 16.7633 32.9556 16.7633 -15.1472 23.7516 32.9556 23.7516 -31.0883 GPRESSAVG: 46170000 42.1244 17.514 33.501 15.5339 -16.2813 22.9139 33.437 22.977 -32.6658 TIMING: 46170000 CPU: 69399.2, 0.00929364/step Wall: 69399.2, 0.00929364/step, 9.8874 hours remaining, 3926.460938 MB of memory 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 1929.4327 10580.6787 6897.9990 85.6366 -81652.6500 739.3348 0.0000 0.0000 23936.3349 -37483.2332 304.1861 -61419.5681 -37317.2751 309.3576 -48.7704 -47.1330 350079.2875 -1.4490 -2.2742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46170000 PRESSURE: 46170500 -354.471 0.785531 -344.837 0.785531 -35.2035 -167.178 -344.837 -167.178 -172.734 GPRESSURE: 46170500 -229.805 -86.2801 -274.934 98.8806 -0.992819 -140.554 -348.567 72.5264 -235.829 PRESSAVG: 46170500 9.27569 56.7928 -1.10137 56.7928 6.20101 31.1113 -1.10137 31.1113 32.7693 GPRESSAVG: 46170500 8.58542 55.9637 -0.0735404 57.5217 5.69471 30.7296 -1.30924 34.5972 33.135 TIMING: 46170500 CPU: 69403.8, 0.00923158/step Wall: 69403.8, 0.00923158/step, 9.8201 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46170500 1901.7882 10471.4803 6916.3237 105.0686 -81746.8087 633.8622 0.0000 0.0000 24564.3487 -37153.9370 312.1669 -61718.2857 -36965.8700 309.6273 -187.4696 -155.5422 349744.2156 16.0820 15.8051 LDB: ============= START OF LOAD BALANCING ============== 69406.2 LDB: ============== END OF LOAD BALANCING =============== 69406.2 LDB: =============== DONE WITH MIGRATION ================ 69406.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69406.6 LDB: Largest compute 454 load 0.045860 is 13.9% of average load 0.329547 LDB: Average compute 0.011226 is 3.4% of average load 0.329547 LDB: TIME 69406.6 LOAD: AVG 0.329547 MAX 0.356578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69406.6 LOAD: AVG 0.329547 MAX 0.356578 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69406.6 LOAD: AVG 0.329547 MAX 0.346627 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69406.6 LDB: =============== DONE WITH MIGRATION ================ 69406.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46171000 -242.533 -81.9982 -186.378 -81.9982 -169.204 -285.012 -186.378 -285.012 -261.652 GPRESSURE: 46171000 -266.257 -1.64976 -163.371 -18.6423 -160.055 -167.636 -267.906 -340.206 -184.41 PRESSAVG: 46171000 14.5471 23.199 22.2303 23.199 8.46458 -36.9462 22.2303 -36.9462 -14.0019 GPRESSAVG: 46171000 14.2743 23.3257 23.0809 22.7738 6.60744 -35.7681 23.4774 -37.1046 -12.748 TIMING: 46171000 CPU: 69408.4, 0.00922493/step Wall: 69408.4, 0.00922493/step, 9.81174 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46171000 2016.1459 10465.2956 6891.6799 94.2404 -81586.9160 699.7934 0.0000 0.0000 24530.1935 -36889.5673 311.7329 -61419.7607 -36714.2974 310.9931 -224.4630 -203.5738 349543.1496 3.0032 2.7113 PRESSURE: 46171500 61.4777 -92.098 -66.8423 -92.098 -395.47 -149.694 -66.8423 -149.694 -200.712 GPRESSURE: 46171500 45.4734 -74.632 -137.152 -189.785 -448.488 31.1958 -15.9697 -31.7119 -108.494 PRESSAVG: 46171500 40.3802 -14.8405 -34.4772 -14.8405 -15.851 -84.6482 -34.4772 -84.6482 12.7735 GPRESSAVG: 46171500 38.7386 -15.7683 -35.013 -13.3618 -14.6943 -85.0786 -34.5451 -83.7459 14.9269 TIMING: 46171500 CPU: 69413, 0.00924203/step Wall: 69413, 0.00924203/step, 9.82864 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46171500 1907.3180 10489.1886 6897.6445 78.7774 -81377.8096 621.4555 0.0000 0.0000 24552.6443 -36830.7813 312.0182 -61383.4256 -36664.2804 311.6488 -178.2347 -170.5027 350881.6297 12.4342 12.9904 PRESSURE: 46172000 152.914 395.317 -13.0982 395.317 466.465 70.6783 -13.0982 70.6783 246.462 GPRESSURE: 46172000 260.092 283.748 53.4557 345.568 454.03 -65.4378 99.1221 -17.2731 281.607 PRESSAVG: 46172000 5.70569 -17.4065 15.2801 -17.4065 -1.04382 -19.9922 15.2801 -19.9922 -16.22 GPRESSAVG: 46172000 7.35594 -16.6193 15.8728 -18.2955 -0.692593 -21.8044 17.32 -19.9443 -17.1599 TIMING: 46172000 CPU: 69417.6, 0.00923159/step Wall: 69417.6, 0.00923159/step, 9.81625 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46172000 1917.9342 10427.7480 6901.6036 95.8355 -81655.5890 629.3266 0.0000 0.0000 24415.8288 -37267.3123 310.2795 -61683.1411 -37091.2665 310.2332 288.6135 331.9096 349979.3134 -3.8527 -3.4988 LDB: ============= START OF LOAD BALANCING ============== 69421 LDB: ============== END OF LOAD BALANCING =============== 69421 LDB: =============== DONE WITH MIGRATION ================ 69421 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69421.4 LDB: Largest compute 3084 load 0.043273 is 13.2% of average load 0.327933 LDB: Average compute 0.011217 is 3.4% of average load 0.327933 LDB: TIME 69421.4 LOAD: AVG 0.327933 MAX 0.352597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69421.4 LOAD: AVG 0.327933 MAX 0.352597 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69421.4 LOAD: AVG 0.327933 MAX 0.345436 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69421.4 LDB: =============== DONE WITH MIGRATION ================ 69421.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46172500 -363.255 88.559 -238.167 88.559 -413.465 -146.709 -238.167 -146.709 -1770.08 GPRESSURE: 46172500 -406.349 103.709 -310.525 -61.7564 -373.946 -151.549 -147.639 -209.693 -1767.5 PRESSAVG: 46172500 32.1313 70.4463 80.3999 70.4463 -24.0307 21.6458 80.3999 21.6458 -1.87718 GPRESSAVG: 46172500 31.2287 69.4497 80.5727 71.1446 -24.2777 21.6711 81.3626 21.1806 -2.04647 TIMING: 46172500 CPU: 69422.3, 0.00926286/step Wall: 69422.3, 0.00926286/step, 9.84822 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46172500 1960.0551 10363.2301 6886.7753 88.7292 -81511.7182 555.2864 0.0000 0.0000 24444.7673 -37212.8749 310.6473 -61657.6422 -37011.8883 310.3519 -848.9339 -849.2652 350888.2974 2.0745 1.6348 PRESSURE: 46173000 -911.575 -244.047 111.517 -244.047 -234.315 182.423 111.517 182.423 -184.772 GPRESSURE: 46173000 -728.501 -340.205 93.0236 -166.279 -313.606 316.765 135.162 115.096 -230.612 PRESSAVG: 46173000 46.5729 -14.0066 62.2465 -14.0066 -70.0895 -3.11943 62.2465 -3.11943 9.00937 GPRESSAVG: 46173000 48.4684 -16.9065 62.9009 -13.5999 -69.877 -3.14451 64.3701 -2.68561 8.86323 TIMING: 46173000 CPU: 69426.9, 0.00927841/step Wall: 69426.9, 0.00927841/step, 9.86347 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46173000 1916.0888 10414.4171 6927.7409 111.4504 -81652.3718 502.2265 0.0000 0.0000 24457.7578 -37322.6903 310.8124 -61780.4481 -37147.4165 310.2407 -443.5541 -424.2401 350556.9300 -4.8357 -4.1818 PRESSURE: 46173500 559.216 225.124 127.517 225.124 128.845 496.861 127.517 496.861 85.0261 GPRESSURE: 46173500 707.323 229.406 163.102 325.868 113.694 475.643 59.9313 245.436 20.6221 PRESSAVG: 46173500 18.3294 36.8093 36.7027 36.8093 10.7335 47.2894 36.7027 47.2894 -4.27283 GPRESSAVG: 46173500 18.9057 36.8254 38.0291 35.4214 10.6377 48.0866 34.1028 48.0784 -4.29648 TIMING: 46173500 CPU: 69431.5, 0.00927036/step Wall: 69431.5, 0.00927036/step, 9.85362 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46173500 1955.7311 10605.6116 6939.5070 99.0953 -81580.1460 750.9617 0.0000 0.0000 24330.2630 -36898.9764 309.1921 -61229.2394 -36728.7769 310.3581 257.6956 280.5461 348284.0526 8.2634 8.4156 LDB: ============= START OF LOAD BALANCING ============== 69435.9 LDB: ============== END OF LOAD BALANCING =============== 69435.9 LDB: =============== DONE WITH MIGRATION ================ 69435.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69436.2 LDB: Largest compute 3084 load 0.045826 is 14.0% of average load 0.328180 LDB: Average compute 0.011232 is 3.4% of average load 0.328180 LDB: TIME 69436.2 LOAD: AVG 0.32818 MAX 0.352769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69436.2 LOAD: AVG 0.32818 MAX 0.352769 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69436.2 LOAD: AVG 0.32818 MAX 0.345813 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69436.2 LDB: =============== DONE WITH MIGRATION ================ 69436.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46174000 140.607 108.424 -25.6082 108.424 258.781 -143.971 -25.6082 -143.971 -41.1195 GPRESSURE: 46174000 108.042 146.342 -19.922 38.52 268.372 -43.4237 -31.7494 -145.009 70.6536 PRESSAVG: 46174000 6.68136 0.0693259 -20.6076 0.0693258 12.5788 -12.048 -20.6076 -12.048 4.84917 GPRESSAVG: 46174000 6.99193 0.394885 -21.866 1.81672 13.4553 -11.9255 -20.3768 -11.2674 2.39571 TIMING: 46174000 CPU: 69436.2, 0.00929346/step Wall: 69436.2, 0.00929346/step, 9.87689 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46174000 1950.5038 10476.2781 7004.8580 85.9254 -81497.9988 760.0391 0.0000 0.0000 24233.7945 -36986.5999 307.9662 -61220.3944 -36816.9142 311.0428 119.4228 149.0225 348844.7680 8.0365 7.6143 PRESSURE: 46174500 -455.555 33.8029 191.609 33.8029 44.8032 259.766 191.609 259.766 -147.18 GPRESSURE: 46174500 -306.771 -143.345 256.244 43.7191 -38.1373 252.785 72.3909 120.47 -190.356 PRESSAVG: 46174500 -1.51752 -52.6486 3.81862 -52.6486 2.37059 -0.311504 3.81862 -0.311504 -26.4107 GPRESSAVG: 46174500 -0.448486 -52.7945 2.0229 -53.8895 2.02831 -2.12644 5.22275 -0.302683 -25.885 TIMING: 46174500 CPU: 69440.8, 0.00921343/step Wall: 69440.8, 0.00921343/step, 9.79055 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46174500 1920.0127 10351.3037 6903.9244 86.3249 -81394.0473 650.8227 0.0000 0.0000 24409.7485 -37071.9105 310.2023 -61481.6590 -36885.2124 310.3232 -185.9770 -178.4213 350453.1444 -8.5192 -8.1017 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 -97.3639 308.883 -22.5284 308.883 -372.896 -435.875 -22.5284 -435.875 -163.112 GPRESSURE: 46175000 -96.1286 116.704 -61.2238 293.468 -224.981 -340.084 -63.2368 -272.235 -217.894 PRESSAVG: 46175000 -3.8263 -34.5645 -57.4932 -34.5645 -14.2502 -7.06307 -57.4932 -7.06307 -18.1664 GPRESSAVG: 46175000 -3.61306 -37.451 -56.884 -34.2354 -13.5201 -6.62565 -57.7294 -6.06486 -18.1212 TIMING: 46175000 CPU: 69445.5, 0.00934143/step Wall: 69445.5, 0.00934143/step, 9.92527 hours remaining, 3926.460938 MB of memory 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 1907.4080 10497.4543 6952.2762 90.2085 -81016.4047 294.8384 0.0000 0.0000 24446.0928 -36828.1264 310.6641 -61274.2192 -36646.6538 310.7300 -211.1239 -179.6680 349606.7072 -12.0810 -11.7515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46175000 LDB: ============= START OF LOAD BALANCING ============== 69450.7 LDB: ============== END OF LOAD BALANCING =============== 69450.7 LDB: =============== DONE WITH MIGRATION ================ 69450.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69451.1 LDB: Largest compute 454 load 0.044661 is 13.6% of average load 0.328868 LDB: Average compute 0.011228 is 3.4% of average load 0.328868 LDB: TIME 69451.1 LOAD: AVG 0.328868 MAX 0.35834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69451.1 LOAD: AVG 0.328868 MAX 0.35834 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69451.1 LOAD: AVG 0.328868 MAX 0.345974 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69451.1 LDB: =============== DONE WITH MIGRATION ================ 69451.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46175500 -753.413 -68.0961 216.765 -68.0961 -82.379 123.49 216.765 123.49 -504.425 GPRESSURE: 46175500 -745.834 135.991 81.0222 13.4005 31.7781 160.712 181.957 -36.6201 -491.274 PRESSAVG: 46175500 -20.8758 18.4875 -11.1071 18.4875 24.1736 40.2087 -11.1071 40.2087 20.8523 GPRESSAVG: 46175500 -22.0145 21.2466 -10.8634 19.4571 24.4626 40.2596 -10.5844 38.0312 22.6696 TIMING: 46175500 CPU: 69450.1, 0.00932796/step Wall: 69450.1, 0.00932796/step, 9.90967 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46175500 1964.2087 10471.3733 6892.0049 91.4960 -81241.2073 418.1542 0.0000 0.0000 24455.4101 -36948.5600 310.7825 -61403.9701 -36768.3796 310.5750 -446.7390 -401.7764 350503.2116 8.0500 8.3725 PRESSURE: 46176000 -603.164 42.4327 -452.46 42.4327 -169.734 101.445 -452.46 101.445 238.51 GPRESSURE: 46176000 -481.511 133.578 -206.295 -137.9 -214.372 18.4587 -451.355 -43.7713 222.203 PRESSAVG: 46176000 -49.5621 24.836 61.2448 24.836 82.5084 36.8037 61.2448 36.8037 8.42416 GPRESSAVG: 46176000 -49.5806 23.6577 61.3965 24.5697 82.7868 36.4185 61.5427 36.5648 7.82109 TIMING: 46176000 CPU: 69454.8, 0.00929025/step Wall: 69454.8, 0.00929025/step, 9.86831 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46176000 1920.8783 10469.8850 6917.3711 77.8827 -81320.1127 542.8225 0.0000 0.0000 24430.3126 -36960.9605 310.4636 -61391.2731 -36784.3970 310.6497 -178.1293 -157.8934 349801.6656 13.7902 13.6758 PRESSURE: 46176500 -167.839 -167.207 -32.9526 -167.207 -272.447 288.403 -32.9526 288.403 -292.88 GPRESSURE: 46176500 -212.94 -168.824 -39.0349 -174.587 -288.234 198.577 -45.4017 381.068 -242.76 PRESSAVG: 46176500 -33.8599 29.1409 -26.296 29.1409 27.0532 26.2633 -26.296 26.2633 5.06063 GPRESSAVG: 46176500 -34.2938 28.8711 -28.4871 31.0844 27.3643 26.6826 -27.6791 25.5032 6.42919 TIMING: 46176500 CPU: 69459.4, 0.00925694/step Wall: 69459.4, 0.00925694/step, 9.83165 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46176500 1904.2038 10453.7372 6900.2952 79.0299 -81316.6776 431.0543 0.0000 0.0000 24199.7017 -37348.6554 307.5330 -61548.3571 -37167.8735 309.7230 -244.3888 -247.9780 349617.1887 -0.5820 -0.1668 LDB: ============= START OF LOAD BALANCING ============== 69465.6 LDB: ============== END OF LOAD BALANCING =============== 69465.6 LDB: =============== DONE WITH MIGRATION ================ 69465.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69465.9 LDB: Largest compute 3083 load 0.041735 is 12.7% of average load 0.329416 LDB: Average compute 0.011255 is 3.4% of average load 0.329416 LDB: TIME 69465.9 LOAD: AVG 0.329416 MAX 0.358516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69465.9 LOAD: AVG 0.329416 MAX 0.358516 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69465.9 LOAD: AVG 0.329416 MAX 0.346892 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69465.9 LDB: =============== DONE WITH MIGRATION ================ 69466 Info: useSync: 1 useProxySync: 0 PRESSURE: 46177000 -77.7864 111.404 214.838 111.404 -284.395 95.3422 214.838 95.3422 0.0406683 GPRESSURE: 46177000 -122.696 137.151 152.157 355.346 -291.047 99.7044 326.282 108.889 81.7942 PRESSAVG: 46177000 -54.6339 -22.1166 -45.4886 -22.1166 18.8613 -21.5249 -45.4886 -21.5249 0.75905 GPRESSAVG: 46177000 -54.9598 -21.8062 -44.8771 -24.5609 20.8121 -20.4251 -46.1462 -23.3265 0.469463 TIMING: 46177000 CPU: 69464, 0.00928345/step Wall: 69464, 0.00928345/step, 9.85851 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46177000 1930.4387 10483.5861 6872.8810 86.0553 -81137.6023 414.1544 0.0000 0.0000 24401.8965 -36948.5904 310.1025 -61350.4869 -36776.9156 308.9571 -120.7134 -110.6494 349768.4880 -11.6712 -11.2261 PRESSURE: 46177500 -291.288 -324.947 -339.529 -324.947 -327.614 -383.659 -339.529 -383.659 -108.216 GPRESSURE: 46177500 -273.926 -363.844 -131.555 -234.278 -318.017 -447.247 -222.604 -293.243 -142.653 PRESSAVG: 46177500 1.20497 -8.53653 64.4344 -8.53653 -8.91648 12.2374 64.4344 12.2374 -22.3389 GPRESSAVG: 46177500 0.842666 -7.55159 65.4032 -9.9062 -8.30336 12.422 63.2649 12.7267 -20.9932 TIMING: 46177500 CPU: 69468.7, 0.00923579/step Wall: 69468.7, 0.00923579/step, 9.80661 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46177500 1901.6860 10435.8176 6936.7830 94.8664 -81305.6639 359.1241 0.0000 0.0000 24329.9583 -37247.4284 309.1883 -61577.3868 -37070.4869 310.4559 -242.3726 -244.8654 349720.0894 -10.0168 -9.4846 PRESSURE: 46178000 408.114 -14.9163 322.921 -14.9163 -283.483 243.32 322.921 243.32 449.859 GPRESSURE: 46178000 369.143 -265.28 366.913 82.9574 -207.863 234.035 246.987 207.784 449.902 PRESSAVG: 46178000 -8.42378 -93.8574 1.13773 -93.8574 27.0617 -37.7396 1.13773 -37.7396 14.4983 GPRESSAVG: 46178000 -8.07916 -94.7226 0.041795 -93.1993 27.3618 -39.24 -0.500203 -38.3123 13.8938 TIMING: 46178000 CPU: 69473.3, 0.00927215/step Wall: 69473.3, 0.00927215/step, 9.84394 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46178000 1924.2563 10353.7066 6934.0751 102.3652 -81431.5340 670.1324 0.0000 0.0000 24401.8478 -37045.1506 310.1019 -61446.9984 -36864.5850 309.7307 191.4968 203.7272 350603.0731 11.0454 11.0588 PRESSURE: 46178500 -148.714 225.92 -228.912 225.92 -133.003 -379.362 -228.912 -379.362 -19.7601 GPRESSURE: 46178500 -116.269 135.897 -191.797 78.0368 -152.261 -386.988 -159.184 -237.396 -46.5856 PRESSAVG: 46178500 -53.6764 -18.2998 23.5766 -18.2998 -15.794 -15.9975 23.5766 -15.9975 -11.036 GPRESSAVG: 46178500 -53.7123 -19.0255 23.6195 -18.3498 -14.6498 -13.8928 26.6069 -15.6874 -11.7986 TIMING: 46178500 CPU: 69477.9, 0.00921915/step Wall: 69477.9, 0.00921915/step, 9.78639 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46178500 1907.7080 10361.7560 6880.4241 103.3544 -81384.8652 481.5564 0.0000 0.0000 24541.9269 -37108.1393 311.8820 -61650.0662 -36929.8413 310.4912 -100.4922 -105.0385 351242.5521 -26.8355 -26.7202 LDB: ============= START OF LOAD BALANCING ============== 69480.4 LDB: ============== END OF LOAD BALANCING =============== 69480.4 LDB: =============== DONE WITH MIGRATION ================ 69480.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69480.7 LDB: Largest compute 454 load 0.043414 is 13.2% of average load 0.329454 LDB: Average compute 0.011222 is 3.4% of average load 0.329454 LDB: TIME 69480.7 LOAD: AVG 0.329454 MAX 0.353937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69480.7 LOAD: AVG 0.329454 MAX 0.353937 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69480.7 LOAD: AVG 0.329454 MAX 0.346086 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69480.7 LDB: =============== DONE WITH MIGRATION ================ 69480.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46179000 218.075 -16.2037 -106.349 -16.2037 -423.348 123.052 -106.349 123.052 -362.256 GPRESSURE: 46179000 159.741 -240.844 -184.97 90.4992 -245.585 145.687 -185.222 114.878 -499.282 PRESSAVG: 46179000 -53.6569 14.4728 -23.6978 14.4728 30.8664 10.2613 -23.6978 10.2613 -9.9058 GPRESSAVG: 46179000 -52.0405 15.6592 -22.789 12.5092 31.2832 10.6311 -24.2082 11.827 -11.0767 TIMING: 46179000 CPU: 69482.5, 0.00923347/step Wall: 69482.5, 0.00923347/step, 9.8003 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46179000 1874.2838 10379.0370 6932.4728 75.9511 -80908.8156 298.4152 0.0000 0.0000 24274.8683 -37073.7874 308.4882 -61348.6558 -36891.3872 310.5502 -189.1762 -195.0420 351627.8812 -10.8988 -10.6114 PRESSURE: 46179500 -266.113 -54.8697 253.864 -54.8697 -220.365 86.6463 253.864 86.6463 -37.3875 GPRESSURE: 46179500 -307.021 94.4151 143.528 -26.4538 -167.112 74.3039 96.1696 -38.1575 5.40248 PRESSAVG: 46179500 44.8746 -48.1663 -14.0875 -48.1663 -35.1661 5.39495 -14.0875 5.39495 5.06337 GPRESSAVG: 46179500 43.3788 -47.8469 -14.2687 -48.4137 -35.919 4.72294 -13.5278 4.23039 5.56412 TIMING: 46179500 CPU: 69487.1, 0.00922541/step Wall: 69487.1, 0.00922541/step, 9.79046 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46179500 1898.0240 10347.2882 6972.6988 78.1629 -80827.4615 252.3825 0.0000 0.0000 24357.6776 -36921.2275 309.5405 -61278.9051 -36750.6914 310.6673 -174.6220 -156.2436 351680.9432 4.9240 4.3413 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 315.042 246.908 -327.212 246.908 -194.183 109.375 -327.212 109.375 7.61617 GPRESSURE: 46180000 185.346 121.025 -302.448 271.147 -55.5682 46.2896 -146.272 110.793 71.2581 PRESSAVG: 46180000 -105.744 12.5951 -36.6473 12.5951 101.341 51.2801 -36.6473 51.2801 2.55431 GPRESSAVG: 46180000 -106.229 13.9837 -37.6257 12.1656 103.289 51.0003 -36.5141 53.0664 2.64852 TIMING: 46180000 CPU: 69491.8, 0.00929474/step Wall: 69491.8, 0.00929474/step, 9.86276 hours remaining, 3926.460938 MB of memory 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 1856.6704 10446.8711 6934.6438 97.8655 -81334.5068 601.4342 0.0000 0.0000 24560.0081 -36837.0137 312.1118 -61397.0218 -36656.5944 310.8187 42.8250 67.0121 349218.1242 -0.6162 -0.0972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46180000 LDB: ============= START OF LOAD BALANCING ============== 69495.2 LDB: ============== END OF LOAD BALANCING =============== 69495.2 LDB: =============== DONE WITH MIGRATION ================ 69495.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69495.5 LDB: Largest compute 3084 load 0.043754 is 13.3% of average load 0.329777 LDB: Average compute 0.011252 is 3.4% of average load 0.329777 LDB: TIME 69495.6 LOAD: AVG 0.329777 MAX 0.347236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69495.6 LOAD: AVG 0.329777 MAX 0.347236 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69495.6 LOAD: AVG 0.329777 MAX 0.347236 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69495.6 LDB: =============== DONE WITH MIGRATION ================ 69495.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46180500 -638.996 205.946 -284.917 205.946 -395.811 75.7686 -284.917 75.7686 481.7 GPRESSURE: 46180500 -506.402 72.3319 -218.63 112.198 -370.371 27.5165 -184.332 26.4017 363.976 PRESSAVG: 46180500 0.90061 -58.8017 44.2173 -58.8017 37.8472 26.1944 44.2173 26.1944 23.525 GPRESSAVG: 46180500 1.54884 -58.8032 43.7504 -58.2073 40.348 27.3821 44.2156 25.8482 23.6113 TIMING: 46180500 CPU: 69496.4, 0.00926508/step Wall: 69496.4, 0.00926508/step, 9.82999 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46180500 1901.3288 10285.1284 6900.6361 78.6106 -81474.2878 470.7874 0.0000 0.0000 24713.3652 -37124.4312 314.0607 -61837.7965 -36934.2915 310.6638 -184.3688 -170.9322 348969.7046 20.7576 21.8360 PRESSURE: 46181000 234.525 -458.035 97.2383 -458.035 453.197 103.273 97.2383 103.273 321.546 GPRESSURE: 46181000 227.296 -377.063 112.433 -314.267 548.577 -54.0173 14.2599 152.301 306.468 PRESSAVG: 46181000 -37.0009 -35.4849 24.276 -35.4849 31.1607 63.7765 24.276 63.7765 11.988 GPRESSAVG: 46181000 -35.792 -36.0932 25.7666 -35.5888 32.187 62.7238 22.6805 63.3045 11.811 TIMING: 46181000 CPU: 69501.1, 0.00931265/step Wall: 69501.1, 0.00931265/step, 9.87917 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46181000 1860.4472 10376.9288 6928.5880 100.0481 -81901.2823 826.7841 0.0000 0.0000 24442.2762 -37366.2099 310.6156 -61808.4861 -37197.2123 309.7613 336.4223 360.7803 347746.4101 2.0493 2.7354 PRESSURE: 46181500 -432.323 -249.577 -56.4657 -249.577 -189.099 -194.963 -56.4657 -194.963 -530.928 GPRESSURE: 46181500 -345.33 -285.4 -5.86131 -187.609 -191.166 -258.592 -190.386 -356.159 -584.243 PRESSAVG: 46181500 -1.43131 -26.0794 43.1551 -26.0794 20.0663 24.9687 43.1551 24.9687 5.52447 GPRESSAVG: 46181500 -1.73397 -24.6961 40.8482 -25.6994 21.2707 24.2762 43.0311 27.9505 7.42736 TIMING: 46181500 CPU: 69505.7, 0.00921601/step Wall: 69505.7, 0.00921601/step, 9.77537 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46181500 1964.1220 10416.2210 6951.8711 96.6206 -81519.3414 464.5040 0.0000 0.0000 24215.1430 -37410.8596 307.7292 -61626.0026 -37230.7680 309.2593 -384.1166 -373.5797 350380.3383 8.0531 8.9880 LDB: ============= START OF LOAD BALANCING ============== 69510 LDB: ============== END OF LOAD BALANCING =============== 69510 LDB: =============== DONE WITH MIGRATION ================ 69510 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69510.4 LDB: Largest compute 3084 load 0.042767 is 13.0% of average load 0.327995 LDB: Average compute 0.011271 is 3.4% of average load 0.327995 LDB: TIME 69510.4 LOAD: AVG 0.327995 MAX 0.354447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69510.4 LOAD: AVG 0.327995 MAX 0.354447 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69510.4 LOAD: AVG 0.327995 MAX 0.345687 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69510.4 LDB: =============== DONE WITH MIGRATION ================ 69510.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46182000 109.381 -154.193 97.0378 -154.193 45.5008 78.8449 97.0378 78.8449 116.762 GPRESSURE: 46182000 151.021 -229.994 25.7455 -133.551 94.1431 122.871 287.676 3.67764 91.0312 PRESSAVG: 46182000 17.787 32.4342 -2.84605 32.4342 -66.7844 27.815 -2.84605 27.815 -6.89757 GPRESSAVG: 46182000 17.4909 31.2117 -2.06784 32.6594 -67.6424 28.6129 -1.79021 25.8821 -6.534 TIMING: 46182000 CPU: 69510.3, 0.00925257/step Wall: 69510.3, 0.00925257/step, 9.81287 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46182000 1942.9357 10474.4728 6879.1665 88.2737 -81892.3276 784.1846 0.0000 0.0000 24428.1733 -37295.1208 310.4364 -61723.2942 -37116.1895 309.7033 90.5479 112.0650 348618.6520 -18.6317 -18.8952 PRESSURE: 46182500 655.814 -144.973 -19.4199 -144.973 -174.014 -242.913 -19.4199 -242.913 -139.573 GPRESSURE: 46182500 567.708 -232.612 32.1966 -144.781 -159.797 -309.08 -119.796 -246.321 -17.5866 PRESSAVG: 46182500 -5.53421 -11.3822 11.2953 -11.3822 -9.41406 -11.9776 11.2953 -11.9776 -0.396022 GPRESSAVG: 46182500 -5.80442 -10.2825 10.8204 -12.3038 -8.80566 -11.2894 11.3674 -11.5812 0.132949 TIMING: 46182500 CPU: 69514.9, 0.00926208/step Wall: 69514.9, 0.00926208/step, 9.82167 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46182500 1932.9928 10536.3523 6973.2450 86.6735 -81653.3692 623.8924 0.0000 0.0000 24272.6971 -37227.5160 308.4606 -61500.2131 -37060.9967 309.8949 114.0755 130.1080 349087.2174 -5.1148 -4.8257 PRESSURE: 46183000 -350.181 208.912 -133.093 208.912 -13.1644 -321.385 -133.093 -321.385 28.402 GPRESSURE: 46183000 -287.155 124.063 39.0447 217.075 -82.5216 -397.71 -34.6806 -256.494 48.0753 PRESSAVG: 46183000 -50.5754 -3.64534 -37.8127 -3.64534 -4.12495 22.9249 -37.8127 22.9249 -10.0514 GPRESSAVG: 46183000 -48.9122 -3.98643 -37.5521 -2.83562 -2.94033 23.3953 -37.4001 24.2742 -10.0496 TIMING: 46183000 CPU: 69519.6, 0.0093042/step Wall: 69519.6, 0.0093042/step, 9.86504 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46183000 1870.5181 10527.4337 6923.8682 107.1294 -81511.2844 597.4471 0.0000 0.0000 24331.5229 -37153.3650 309.2082 -61484.8878 -36976.5896 309.8594 -111.6479 -107.2003 349486.5706 -21.5839 -20.6341 LDB: ============= START OF LOAD BALANCING ============== 69524.8 LDB: ============== END OF LOAD BALANCING =============== 69524.8 LDB: =============== DONE WITH MIGRATION ================ 69524.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69525.2 LDB: Largest compute 216 load 0.043743 is 13.3% of average load 0.329083 LDB: Average compute 0.011251 is 3.4% of average load 0.329083 LDB: TIME 69525.2 LOAD: AVG 0.329083 MAX 0.350083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69525.2 LOAD: AVG 0.329083 MAX 0.350083 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69525.2 LOAD: AVG 0.329083 MAX 0.346128 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69525.2 LDB: =============== DONE WITH MIGRATION ================ 69525.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46183500 -394.386 -1.61012 -105.458 -1.61012 -444.338 -71.6596 -105.458 -71.6596 159.949 GPRESSURE: 46183500 -326.008 -90.6246 -95.3819 50.2729 -343.602 57.5648 45.9984 -217.019 102.311 PRESSAVG: 46183500 -43.3763 -52.9522 -33.1077 -52.9522 -5.56338 13.5132 -33.1077 13.5132 1.14954 GPRESSAVG: 46183500 -43.9408 -52.9326 -33.3765 -53.0546 -7.21309 11.6124 -31.3888 15.0731 2.22421 TIMING: 46183500 CPU: 69524.2, 0.00929933/step Wall: 69524.2, 0.00929933/step, 9.85859 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46183500 1889.6454 10534.2779 6839.5392 104.8600 -81079.5976 404.3023 0.0000 0.0000 24427.2418 -36879.7310 310.4246 -61306.9728 -36701.0897 311.5709 -226.2585 -189.0998 351102.1894 -15.9300 -16.3099 PRESSURE: 46184000 -150.339 -119.084 90.6065 -119.084 -40.4979 227.762 90.6065 227.762 -210.676 GPRESSURE: 46184000 -209.355 -31.903 117.597 -228.354 -59.9294 303.892 81.7129 -1.02146 -142.514 PRESSAVG: 46184000 -15.7932 -16.1357 -49.3726 -16.1357 51.3776 -15.1957 -49.3726 -15.1957 -15.1087 GPRESSAVG: 46184000 -15.0278 -16.4573 -49.3123 -15.5906 50.615 -16.0467 -51.553 -13.5271 -14.5781 TIMING: 46184000 CPU: 69528.9, 0.00928461/step Wall: 69528.9, 0.00928461/step, 9.84168 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46184000 1910.5326 10560.7886 6901.2238 90.9181 -81277.1243 409.0958 0.0000 0.0000 24476.6681 -36927.8975 311.0527 -61404.5656 -36743.1198 311.6064 -133.8376 -137.2661 348479.7565 6.8252 7.0031 PRESSURE: 46184500 1007.19 -156.584 316.17 -156.584 21.173 156.019 316.17 156.019 20.1112 GPRESSURE: 46184500 1047.83 -267.555 285.304 -175.208 55.6586 394.949 131.624 93.4961 71.5868 PRESSAVG: 46184500 -42.1366 -28.3883 -28.8334 -28.3883 35.3497 24.5964 -28.8334 24.5964 -43.3427 GPRESSAVG: 46184500 -42.4558 -31.6138 -28.7784 -25.446 32.672 27.1132 -28.1996 25.9238 -43.3489 TIMING: 46184500 CPU: 69533.5, 0.00931814/step Wall: 69533.5, 0.00931814/step, 9.87593 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46184500 1930.2620 10514.9496 6990.3439 80.7393 -81218.1191 517.4294 0.0000 0.0000 24281.9845 -36902.4102 308.5786 -61184.3947 -36732.1208 311.2735 349.4915 391.6917 348274.6433 -16.7098 -17.7109 LDB: ============= START OF LOAD BALANCING ============== 69539.7 LDB: ============== END OF LOAD BALANCING =============== 69539.7 LDB: =============== DONE WITH MIGRATION ================ 69539.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69540.1 LDB: Largest compute 238 load 0.044163 is 13.4% of average load 0.328791 LDB: Average compute 0.011239 is 3.4% of average load 0.328791 LDB: TIME 69540.1 LOAD: AVG 0.328791 MAX 0.353706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69540.1 LOAD: AVG 0.328791 MAX 0.353706 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69540.1 LOAD: AVG 0.328791 MAX 0.346193 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69540.1 LDB: =============== DONE WITH MIGRATION ================ 69540.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46185000 WRITING COORDINATES TO RESTART FILE AT STEP 46185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46185000 -355.494 -15.1817 -383.544 -15.1817 -306.071 40.5254 -383.544 40.5254 -154.739 GPRESSURE: 46185000 -243.633 -104.491 -350.391 102.375 -286.166 97.6401 -284.179 -128.174 -212.322 PRESSAVG: 46185000 -32.1839 -59.8803 -43.5404 -59.8803 20.0633 70.9695 -43.5404 70.9695 20.6998 GPRESSAVG: 46185000 -32.1619 -61.735 -41.4141 -60.7787 19.7477 72.3058 -42.2527 68.6776 20.8616 TIMING: 46185000 CPU: 69538.2, 0.0093167/step Wall: 69538.2, 0.0093167/step, 9.87312 hours remaining, 3926.460938 MB of memory 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 1878.6882 10252.0429 6941.0517 93.1392 -81310.6841 517.0901 0.0000 0.0000 24457.5082 -37171.1638 310.8092 -61628.6720 -36991.3591 310.7418 -272.1014 -247.3735 351343.1721 2.8597 2.8158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46185000 PRESSURE: 46185500 64.1717 15.6503 -117.272 15.6503 82.7997 123.658 -117.272 123.658 12.7145 GPRESSURE: 46185500 94.784 26.9698 -291.777 156.516 53.6025 130.016 -30.0619 158.362 31.8791 PRESSAVG: 46185500 -28.8155 -47.6728 24.9982 -47.6728 62.2265 -3.20663 24.9982 -3.20663 22.9404 GPRESSAVG: 46185500 -32.0331 -48.0977 23.6562 -46.9221 60.9613 -4.21409 27.7708 -0.201739 23.574 TIMING: 46185500 CPU: 69542.8, 0.00923085/step Wall: 69542.8, 0.00923085/step, 9.78085 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46185500 1909.6090 10420.5301 7002.0803 85.0155 -81552.2239 604.6855 0.0000 0.0000 24370.7945 -37159.5090 309.7072 -61530.3036 -36982.5297 310.1386 53.2287 60.0885 349776.3926 18.7838 17.5007 PRESSURE: 46186000 -30.2277 -119.104 309.066 -119.104 -41.7471 -412.502 309.066 -412.502 7.11453 GPRESSURE: 46186000 123.779 -177.946 338.302 -72.9799 -38.8615 -320.105 279.177 -158.906 -64.4254 PRESSAVG: 46186000 19.9078 -36.9641 -15.5204 -36.9641 -2.36512 45.9283 -15.5204 45.9283 6.18402 GPRESSAVG: 46186000 19.9001 -35.3151 -14.8778 -37.7293 -1.43482 47.6903 -19.0492 45.0954 5.80081 TIMING: 46186000 CPU: 69547.5, 0.00934738/step Wall: 69547.5, 0.00934738/step, 9.90303 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46186000 1915.4681 10420.6675 6989.8829 91.6350 -81333.7933 616.6672 0.0000 0.0000 24577.4270 -36722.0455 312.3331 -61299.4725 -36540.2486 310.5964 -21.6201 6.8308 349059.3342 7.9089 8.0887 PRESSURE: 46186500 -329.136 255.508 356.515 255.508 -27.9722 78.6228 356.515 78.6228 -279.582 GPRESSURE: 46186500 -341.131 172.573 168.854 158.464 45.0371 -129.487 110.133 89.6852 -242.87 PRESSAVG: 46186500 -13.1603 -23.2796 -43.8178 -23.2796 -11.4529 18.7688 -43.8178 18.7688 14.5286 GPRESSAVG: 46186500 -13.6036 -24.3921 -44.2137 -23.254 -13.5023 15.6391 -44.6934 19.2202 15.394 TIMING: 46186500 CPU: 69552.1, 0.00926677/step Wall: 69552.1, 0.00926678/step, 9.81635 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46186500 1869.3052 10443.5637 6955.5119 93.1523 -81254.2297 424.9969 0.0000 0.0000 24510.6000 -36957.0999 311.4839 -61467.6998 -36771.0545 311.0780 -212.2301 -179.6544 350651.4454 -3.3615 -3.9040 LDB: ============= START OF LOAD BALANCING ============== 69554.6 LDB: ============== END OF LOAD BALANCING =============== 69554.6 LDB: =============== DONE WITH MIGRATION ================ 69554.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69555 LDB: Largest compute 3083 load 0.043383 is 13.2% of average load 0.327527 LDB: Average compute 0.011198 is 3.4% of average load 0.327527 LDB: TIME 69555 LOAD: AVG 0.327527 MAX 0.356993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69555 LOAD: AVG 0.327527 MAX 0.356993 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69555 LOAD: AVG 0.327527 MAX 0.344887 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69555 LDB: =============== DONE WITH MIGRATION ================ 69555 Info: useSync: 1 useProxySync: 0 PRESSURE: 46187000 257.34 24.8029 -49.9688 24.8029 515.475 183.425 -49.9688 183.425 -376.607 GPRESSURE: 46187000 266.56 3.3208 14.5299 -87.2807 498.875 160.641 57.5448 78.9362 -296.829 PRESSAVG: 46187000 -48.5443 4.43102 -14.6961 4.43102 -2.99593 46.3717 -14.6961 46.3717 -4.23675 GPRESSAVG: 46187000 -48.6866 7.32177 -15.6375 3.1774 -4.29173 45.4038 -15.8104 46.2146 -3.11941 TIMING: 46187000 CPU: 69556.8, 0.00931664/step Wall: 69556.8, 0.00931664/step, 9.86787 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46187000 1919.9554 10503.4116 6892.6647 91.2060 -81493.3749 587.8459 0.0000 0.0000 24341.9059 -37156.3853 309.3401 -61498.2913 -36970.1667 310.2504 132.0694 156.2019 349582.1590 -18.5923 -18.6992 PRESSURE: 46187500 303.434 28.2258 99.314 28.2258 163.335 -174.609 99.314 -174.609 476.508 GPRESSURE: 46187500 379.766 -31.4298 178.676 -2.32094 293.24 -126.688 28.6876 -83.1682 323.097 PRESSAVG: 46187500 -59.2496 -34.2327 -15.5407 -34.2327 34.2727 -25.4133 -15.5407 -25.4133 -8.92698 GPRESSAVG: 46187500 -58.3996 -33.5285 -14.8774 -33.606 35.6827 -24.5045 -14.6488 -27.7493 -10.2394 TIMING: 46187500 CPU: 69561.4, 0.0092606/step Wall: 69561.4, 0.0092606/step, 9.80723 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46187500 1923.6853 10404.4257 6979.4881 89.6757 -81842.2461 837.9947 0.0000 0.0000 24571.5611 -37035.4154 312.2586 -61606.9765 -36856.7225 310.3754 314.4256 332.0346 350496.5954 -11.3013 -10.9854 PRESSURE: 46188000 -590.836 305.635 142.715 305.635 -523.683 -74.2012 142.715 -74.2012 -110.156 GPRESSURE: 46188000 -390.236 329.52 111.379 412.704 -575.317 -65.4891 -123.565 -138.155 -156.379 PRESSAVG: 46188000 -24.6703 -50.0793 35.3634 -50.0793 61.4705 44.3273 35.3634 44.3273 -11.0372 GPRESSAVG: 46188000 -26.1977 -49.9302 34.7078 -49.4028 60.1316 46.1921 36.0259 46.1467 -9.7709 TIMING: 46188000 CPU: 69566.1, 0.00929749/step Wall: 69566.1, 0.00929749/step, 9.845 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46188000 1926.4133 10485.0029 6956.9941 105.4010 -81212.5822 328.1468 0.0000 0.0000 24190.7969 -37219.8272 307.4198 -61410.6241 -37048.5084 310.5101 -408.2251 -373.9774 349737.3125 8.5876 8.0543 LDB: ============= START OF LOAD BALANCING ============== 69569.5 LDB: ============== END OF LOAD BALANCING =============== 69569.5 LDB: =============== DONE WITH MIGRATION ================ 69569.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69569.8 LDB: Largest compute 1316 load 0.043398 is 13.2% of average load 0.328816 LDB: Average compute 0.011234 is 3.4% of average load 0.328816 LDB: TIME 69569.8 LOAD: AVG 0.328816 MAX 0.355877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69569.8 LOAD: AVG 0.328816 MAX 0.355877 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69569.8 LOAD: AVG 0.328816 MAX 0.346593 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69569.8 LDB: =============== DONE WITH MIGRATION ================ 69569.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46188500 178.598 -66.0728 -223.618 -66.0728 -398.047 -116.108 -223.618 -116.108 -77.1526 GPRESSURE: 46188500 106.263 -270.91 -155.048 -36.0309 -258.998 -221.495 22.977 8.1517 -74.1324 PRESSAVG: 46188500 -14.2054 -35.8819 -7.07099 -35.8819 2.90928 -12.039 -7.07099 -12.039 -2.06107 GPRESSAVG: 46188500 -14.5962 -35.4142 -6.06977 -34.2023 3.46821 -12.5238 -8.05313 -11.5663 -2.78679 TIMING: 46188500 CPU: 69570.7, 0.0092434/step Wall: 69570.7, 0.0092434/step, 9.78645 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46188500 1952.4155 10567.8324 6938.9539 82.0025 -81464.0480 628.7847 0.0000 0.0000 24271.0111 -37023.0480 308.4392 -61294.0591 -36845.5575 310.2448 -98.8673 -75.6226 349888.2790 -4.4524 -4.6383 PRESSURE: 46189000 39.3575 -250.834 114.284 -250.834 538.78 -127.976 114.284 -127.976 -18.8971 GPRESSURE: 46189000 150.378 -85.0217 171.862 -402.154 556.258 -170.22 -43.6531 -10.3334 -55.7048 PRESSAVG: 46189000 -32.6709 -53.9921 -69.4387 -53.9921 73.2833 -3.85562 -69.4387 -3.85562 1.1403 GPRESSAVG: 46189000 -32.1464 -53.5862 -70.6893 -54.7654 72.794 -4.79971 -67.8809 -5.50971 4.15076 TIMING: 46189000 CPU: 69575.3, 0.00917396/step Wall: 69575.3, 0.00917396/step, 9.71165 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46189000 1844.7752 10487.6764 6914.1491 83.2901 -81566.1158 678.7634 0.0000 0.0000 24455.3150 -37102.1467 310.7813 -61557.4616 -36930.1022 310.1036 186.4135 216.9771 350212.1655 13.9176 14.9328 PRESSURE: 46189500 165.689 -417.922 206.565 -417.922 -203.331 16.5354 206.565 16.5354 717.6 GPRESSURE: 46189500 244.557 -314.819 176.796 -538.693 -48.9338 94.5035 98.7998 -5.76671 555.236 PRESSAVG: 46189500 -69.5449 -28.7545 27.6994 -28.7545 21.2621 -61.6007 27.6994 -61.6007 -24.6012 GPRESSAVG: 46189500 -68.971 -29.3717 26.3743 -29.8253 22.6548 -60.6124 27.8766 -60.4975 -24.9926 TIMING: 46189500 CPU: 69579.9, 0.00920513/step Wall: 69579.9, 0.00920513/step, 9.74338 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46189500 1936.2146 10323.9175 6924.8775 89.5402 -81235.1257 575.7531 0.0000 0.0000 24337.8615 -37046.9613 309.2887 -61384.8227 -36860.4876 309.3907 226.6529 250.2862 351190.5944 -24.2947 -23.7696 LDB: ============= START OF LOAD BALANCING ============== 69584.2 LDB: ============== END OF LOAD BALANCING =============== 69584.2 LDB: =============== DONE WITH MIGRATION ================ 69584.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69584.6 LDB: Largest compute 3083 load 0.042111 is 12.8% of average load 0.327931 LDB: Average compute 0.011205 is 3.4% of average load 0.327931 LDB: TIME 69584.6 LOAD: AVG 0.327931 MAX 0.351007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69584.6 LOAD: AVG 0.327931 MAX 0.351007 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69584.6 LOAD: AVG 0.327931 MAX 0.345749 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69584.6 LDB: =============== DONE WITH MIGRATION ================ 69584.6 Info: useSync: 1 useProxySync: 0 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 174.897 191.46 -248.53 191.46 -156.58 -17.3377 -248.53 -17.3377 -385.464 GPRESSURE: 46190000 202.33 261.919 -193.013 44.7707 -196.588 126.36 -246.342 -159.979 -291.291 PRESSAVG: 46190000 10.2572 -20.9697 -1.03547 -20.9697 -38.3687 -36.4823 -1.03547 -36.4823 -7.02221 GPRESSAVG: 46190000 10.3479 -20.5832 0.314373 -21.1651 -38.0773 -34.309 -1.10989 -38.9419 -7.20302 TIMING: 46190000 CPU: 69584.5, 0.00932715/step Wall: 69584.5, 0.00932715/step, 9.87124 hours remaining, 3926.460938 MB of memory 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 1933.0911 10518.1095 6923.6049 94.9199 -81400.8996 583.6599 0.0000 0.0000 24523.3425 -36824.1718 311.6458 -61347.5143 -36648.5469 310.3065 -122.3821 -95.1829 350254.8699 -11.7112 -11.6441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46190000 PRESSURE: 46190500 -12.4283 -32.1116 -197.008 -32.1116 177.204 -119.792 -197.008 -119.792 182.855 GPRESSURE: 46190500 187.384 -51.8127 -216.997 -32.6531 -15.1489 47.966 -98.3312 -252.809 183.765 PRESSAVG: 46190500 -5.65947 -40.2243 -56.5889 -40.2243 31.2333 -9.77845 -56.5889 -9.77845 14.0437 GPRESSAVG: 46190500 -5.22159 -40.6018 -56.3517 -40.9303 30.1268 -10.1671 -54.1652 -10.2917 14.1974 TIMING: 46190500 CPU: 69589.2, 0.009314/step Wall: 69589.2, 0.009314/step, 9.85603 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46190500 1896.3464 10443.6526 6911.3451 95.8590 -81086.6458 367.2339 0.0000 0.0000 24400.3898 -36971.8190 310.0833 -61372.2088 -36797.5751 310.8694 115.8767 118.6666 349690.5678 13.2058 13.0342 PRESSURE: 46191000 167.979 -251.454 138.143 -251.454 -89.5406 202.985 138.143 202.985 -136.363 GPRESSURE: 46191000 148.999 -167.712 136.065 -305.654 -61.1824 95.5058 71.8823 159.226 -101.491 PRESSAVG: 46191000 9.20351 -59.4432 0.948237 -59.4432 -26.3279 -4.51795 0.948237 -4.51795 -22.5309 GPRESSAVG: 46191000 7.16703 -61.3344 2.60853 -58.1843 -25.9808 -2.51765 -1.06113 -2.34422 -21.8504 TIMING: 46191000 CPU: 69593.8, 0.00930326/step Wall: 69593.8, 0.00930326/step, 9.84337 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46191000 1924.7055 10625.6179 6956.7201 105.9827 -81238.8371 472.0858 0.0000 0.0000 24418.0804 -36735.6447 310.3081 -61153.7251 -36560.0543 310.8744 -19.3083 -4.5581 349698.8713 -13.2184 -13.5547 LDB: ============= START OF LOAD BALANCING ============== 69599.1 LDB: ============== END OF LOAD BALANCING =============== 69599.1 LDB: =============== DONE WITH MIGRATION ================ 69599.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69599.5 LDB: Largest compute 3084 load 0.042956 is 13.0% of average load 0.329828 LDB: Average compute 0.011268 is 3.4% of average load 0.329828 LDB: TIME 69599.5 LOAD: AVG 0.329828 MAX 0.355976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69599.5 LOAD: AVG 0.329828 MAX 0.355976 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69599.5 LOAD: AVG 0.329828 MAX 0.347717 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69599.5 LDB: =============== DONE WITH MIGRATION ================ 69599.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46191500 24.1305 138.066 167.237 138.066 -59.5632 198.943 167.237 198.943 412.621 GPRESSURE: 46191500 172.101 244 201.962 23.8661 -77.096 206.023 64.5401 298.733 283.191 PRESSAVG: 46191500 -36.5844 -31.5847 56.4683 -31.5847 41.8325 30.9637 56.4683 30.9637 -21.818 GPRESSAVG: 46191500 -36.5892 -32.2219 57.4056 -32.8446 41.1611 30.6445 56.7939 29.4363 -20.2704 TIMING: 46191500 CPU: 69598.5, 0.00929872/step Wall: 69598.5, 0.00929872/step, 9.83727 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46191500 1902.8139 10416.9120 6930.4724 83.7767 -80969.8738 381.4783 0.0000 0.0000 24419.1365 -36835.2840 310.3216 -61254.4205 -36657.0211 311.1652 125.7294 126.0654 351254.3286 -5.5233 -5.2329 PRESSURE: 46192000 -425.829 17.3068 227.169 17.3068 337.834 131.018 227.169 131.018 128.637 GPRESSURE: 46192000 -324.232 38.8319 194.772 -64.9805 282.22 120.082 227.088 35.7064 247.643 PRESSAVG: 46192000 -14.8842 -42.9931 -6.87109 -42.9931 7.33708 -5.12215 -6.87109 -5.12215 9.39959 GPRESSAVG: 46192000 -16.2161 -43.4211 -7.59985 -43.3578 8.82387 -7.42505 -7.01449 -3.97757 10.8455 TIMING: 46192000 CPU: 69603.1, 0.00929128/step Wall: 69603.1, 0.00929128/step, 9.82811 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46192000 1895.3902 10292.4021 6895.9143 77.7336 -81044.0783 380.5772 0.0000 0.0000 24346.8074 -37155.2535 309.4024 -61502.0609 -36973.0666 310.2029 13.5473 68.5436 350228.9724 0.6175 1.1511 PRESSURE: 46192500 457.111 -240.091 259.116 -240.091 507.011 173.403 259.116 173.403 -66.2839 GPRESSURE: 46192500 394.525 -119.146 174.037 -345.183 525.823 258.086 108.453 10.0588 -13.6394 PRESSAVG: 46192500 -52.0023 -15.6598 24.4015 -15.6598 43.106 -22.3534 24.4015 -22.3534 8.58074 GPRESSAVG: 46192500 -53.7681 -14.2547 24.6309 -13.5844 45.4571 -20.153 23.9339 -23.4195 7.04837 TIMING: 46192500 CPU: 69607.8, 0.00926524/step Wall: 69607.8, 0.00926524/step, 9.79928 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46192500 1898.9947 10321.5606 6858.6031 84.6156 -81596.5729 860.7257 0.0000 0.0000 24436.2367 -37135.8365 310.5389 -61572.0732 -36962.4123 308.9659 299.2794 302.2361 350185.7957 -0.1052 -0.4208 LDB: ============= START OF LOAD BALANCING ============== 69614 LDB: ============== END OF LOAD BALANCING =============== 69614 LDB: =============== DONE WITH MIGRATION ================ 69614 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69614.3 LDB: Largest compute 3084 load 0.044236 is 13.5% of average load 0.328713 LDB: Average compute 0.011207 is 3.4% of average load 0.328713 LDB: TIME 69614.3 LOAD: AVG 0.328713 MAX 0.351193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69614.3 LOAD: AVG 0.328713 MAX 0.351193 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69614.3 LOAD: AVG 0.328713 MAX 0.345415 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69614.3 LDB: =============== DONE WITH MIGRATION ================ 69614.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46193000 -716.398 112.635 66.71 112.635 303.238 -251.953 66.71 -251.953 -587.698 GPRESSURE: 46193000 -660.536 92.1513 -78.806 208.966 278.68 -18.26 -50.6154 -211.573 -529.503 PRESSAVG: 46193000 -36.1866 17.62 43.917 17.62 39.6282 -23.8963 43.917 -23.8963 21.699 GPRESSAVG: 46193000 -35.8685 16.7344 45.1197 16.4835 37.7067 -25.4873 45.0105 -24.7934 21.3958 TIMING: 46193000 CPU: 69612.4, 0.00932863/step Wall: 69612.4, 0.00932863/step, 9.86502 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46193000 1897.7726 10428.7270 6968.9204 89.6523 -81238.2614 596.7316 0.0000 0.0000 24426.9124 -36829.5451 310.4204 -61256.4575 -36647.4727 310.7397 -333.6192 -303.7863 350529.4882 8.3802 7.7447 PRESSURE: 46193500 -161.06 -41.6862 -160.931 -41.6862 200.422 -143.029 -160.931 -143.029 102.072 GPRESSURE: 46193500 -184.382 52.3064 -228.578 105.688 180.886 -105.703 -128.898 -227.739 132.736 PRESSAVG: 46193500 -39.1754 -8.51641 39.7467 -8.51641 28.7119 74.1519 39.7467 74.1519 26.8587 GPRESSAVG: 46193500 -40.5138 -9.54812 41.1148 -8.50069 28.7348 74.8218 40.1893 74.0207 28.478 TIMING: 46193500 CPU: 69617, 0.00921742/step Wall: 69617, 0.00921741/step, 9.74614 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46193500 1951.9662 10420.4746 6896.4172 94.1047 -81242.7821 553.7488 0.0000 0.0000 24343.5892 -36982.4814 309.3615 -61326.0706 -36797.4009 310.2270 47.1446 43.0799 349115.6521 5.4651 5.5663 PRESSURE: 46194000 -252.47 29.7196 150.489 29.7196 705.076 242.752 150.489 242.752 549.503 GPRESSURE: 46194000 -214.667 -68.9762 -45.3719 -35.1174 846.332 333.36 193.433 52.8633 411.387 PRESSAVG: 46194000 9.545 -51.0449 14.2427 -51.0449 1.89798 5.96408 14.2427 5.96408 -13.3827 GPRESSAVG: 46194000 9.03838 -50.7743 14.846 -49.9749 1.49202 4.7925 14.977 6.14688 -12.9968 TIMING: 46194000 CPU: 69621.7, 0.00925358/step Wall: 69621.7, 0.00925358/step, 9.78309 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46194000 1865.8494 10431.4454 6863.7841 82.3362 -81330.9223 546.6752 0.0000 0.0000 24430.4479 -37110.3843 310.4653 -61540.8322 -36927.1324 309.2373 334.0363 347.6842 349676.3663 -0.6466 -0.8221 PRESSURE: 46194500 313.732 -232.033 -119.499 -232.033 -177.485 79.0352 -119.499 79.0352 -338.071 GPRESSURE: 46194500 215.166 -161.002 -62.61 -283.918 -53.8269 95.488 -287.052 22.2389 -268.556 PRESSAVG: 46194500 79.2944 -14.146 -43.0575 -14.146 22.2566 1.76304 -43.0575 1.76304 26.5009 GPRESSAVG: 46194500 78.9713 -13.2156 -43.1488 -12.9523 22.4133 3.5728 -42.3679 2.87241 26.1543 TIMING: 46194500 CPU: 69626.3, 0.0092701/step Wall: 69626.3, 0.00927011/step, 9.79927 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46194500 1916.9719 10336.5969 6921.7397 89.1012 -81306.4797 562.4997 0.0000 0.0000 24418.2853 -37061.2850 310.3107 -61479.5704 -36882.3538 310.4137 -67.2748 -35.7388 350363.9797 42.6840 42.5130 LDB: ============= START OF LOAD BALANCING ============== 69628.8 LDB: ============== END OF LOAD BALANCING =============== 69628.8 LDB: =============== DONE WITH MIGRATION ================ 69628.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69629.1 LDB: Largest compute 3083 load 0.047148 is 14.4% of average load 0.328201 LDB: Average compute 0.011231 is 3.4% of average load 0.328201 LDB: TIME 69629.1 LOAD: AVG 0.328201 MAX 0.351389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69629.1 LOAD: AVG 0.328201 MAX 0.351389 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69629.2 LOAD: AVG 0.328201 MAX 0.346031 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69629.2 LDB: =============== DONE WITH MIGRATION ================ 69629.2 Info: useSync: 1 useProxySync: 0 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 69.7533 159.111 -231.155 159.111 -35.3502 -158.985 -231.155 -158.985 197.623 GPRESSURE: 46195000 179.97 305.555 -224.47 104.313 -21.4549 -126.312 -35.9394 -75.8356 116.486 PRESSAVG: 46195000 -23.4819 -32.07 0.0282533 -32.07 -5.47639 57.5513 0.0282532 57.5513 -4.50631 GPRESSAVG: 46195000 -24.0475 -32.1745 0.539538 -31.9453 -3.65461 57.6566 0.291284 58.336 -3.25017 TIMING: 46195000 CPU: 69630.9, 0.00925449/step Wall: 69630.9, 0.00925449/step, 9.78148 hours remaining, 3926.460938 MB of memory 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 1908.9485 10284.6938 7005.2547 84.3569 -81395.5305 715.6330 0.0000 0.0000 24382.4788 -37014.1647 309.8557 -61396.6436 -36837.0927 311.0062 77.3420 91.6670 350908.2977 -11.1549 -10.3174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46195000 PRESSURE: 46195500 -359.065 -58.352 -28.6638 -58.352 120.649 -30.3224 -28.6638 -30.3224 400.535 GPRESSURE: 46195500 -275.924 -45.5003 33.1737 -134.699 292.689 14.4813 252.588 -65.8478 222.723 PRESSAVG: 46195500 -53.179 27.2777 -50.7266 27.2777 28.1954 42.4135 -50.7266 42.4135 -33.0418 GPRESSAVG: 46195500 -51.2083 28.3119 -51.4073 29.3767 25.7663 41.8216 -52.4771 42.7502 -32.6383 TIMING: 46195500 CPU: 69635.5, 0.00921431/step Wall: 69635.5, 0.00921431/step, 9.73773 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46195500 1907.2397 10434.4065 6934.9095 87.2930 -81266.1192 555.2858 0.0000 0.0000 24308.2805 -37038.7042 308.9128 -61346.9847 -36857.6264 310.3653 54.0399 79.8292 350575.8982 -19.3418 -19.3601 PRESSURE: 46196000 -59.657 -223.811 148.513 -223.811 195.956 133.461 148.513 133.461 277.411 GPRESSURE: 46196000 25.9702 -79.3688 114.699 -309.303 295.523 108.16 206.64 160.565 234.538 PRESSAVG: 46196000 -23.7901 13.0017 20.1552 13.0017 24.8781 38.0078 20.1552 38.0078 27.9464 GPRESSAVG: 46196000 -23.5242 12.1104 19.1601 11.7099 24.9373 36.9914 19.8767 41.2215 27.0002 TIMING: 46196000 CPU: 69640.2, 0.00924325/step Wall: 69640.2, 0.00924325/step, 9.76704 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46196000 1941.3256 10398.2245 6964.3988 83.7190 -81214.9621 483.5316 0.0000 0.0000 24482.5228 -36861.2396 311.1271 -61343.7624 -36677.1980 310.1221 137.9032 185.3437 350627.9002 9.6781 9.4711 LDB: ============= START OF LOAD BALANCING ============== 69643.5 LDB: ============== END OF LOAD BALANCING =============== 69643.5 LDB: =============== DONE WITH MIGRATION ================ 69643.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69643.9 LDB: Largest compute 3084 load 0.044919 is 13.7% of average load 0.327792 LDB: Average compute 0.011198 is 3.4% of average load 0.327792 LDB: TIME 69643.9 LOAD: AVG 0.327792 MAX 0.353614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69643.9 LOAD: AVG 0.327792 MAX 0.353614 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69643.9 LOAD: AVG 0.327792 MAX 0.34536 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69643.9 LDB: =============== DONE WITH MIGRATION ================ 69643.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46196500 238.621 200.516 -212.795 200.516 332.775 6.64016 -212.795 6.64016 136.121 GPRESSURE: 46196500 262.554 101.245 -35.0241 179.321 445.414 -151.372 -222.855 114.929 101.465 PRESSAVG: 46196500 0.484004 61.507 0.85979 61.507 0.717393 25.7299 0.85979 25.7299 32.4129 GPRESSAVG: 46196500 -1.85319 62.1964 1.40547 59.616 1.29199 24.8585 2.88169 25.216 32.3932 TIMING: 46196500 CPU: 69644.8, 0.00923733/step Wall: 69644.8, 0.00923733/step, 9.7595 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46196500 1895.8026 10451.0002 6948.0033 91.5551 -81640.1323 703.1837 0.0000 0.0000 24539.2849 -37011.3026 311.8484 -61550.5874 -36831.6603 310.4381 235.8389 269.8109 350072.4969 11.2048 10.6107 PRESSURE: 46197000 328.952 -168.515 192.092 -168.515 -5.8169 139.958 192.092 139.958 -91.2171 GPRESSURE: 46197000 240.8 -319.009 56.912 -257.621 1.99582 145.34 181.273 11.1737 68.0729 PRESSAVG: 46197000 6.69178 22.28 19.9989 22.28 14.6491 27.8488 19.9989 27.8488 -11.2731 GPRESSAVG: 46197000 6.55562 21.548 21.1116 24.8227 14.6459 27.6092 20.7137 27.7004 -10.8229 TIMING: 46197000 CPU: 69649.4, 0.00929546/step Wall: 69649.4, 0.00929546/step, 9.81962 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46197000 1898.4943 10596.0571 6896.0162 92.8800 -81419.7826 455.8056 0.0000 0.0000 24733.1326 -36747.3969 314.3119 -61480.5295 -36574.9180 310.9921 77.3061 103.6229 349636.6553 3.3559 3.4595 PRESSURE: 46197500 211.489 2.51314 -8.59583 2.51314 -424.909 -25.1312 -8.59583 -25.1312 -44.9916 GPRESSURE: 46197500 150.074 -36.1468 -146.27 -58.2412 -271.314 177.125 -27.1814 -122.902 -42.7891 PRESSAVG: 46197500 -21.3698 2.68001 -23.1038 2.68001 48.1469 58.6321 -23.1038 58.6321 6.76245 GPRESSAVG: 46197500 -22.0089 2.49941 -25.1871 4.12323 47.1135 59.4368 -22.804 58.5022 5.93619 TIMING: 46197500 CPU: 69654.1, 0.00926032/step Wall: 69654.1, 0.00926032/step, 9.78121 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46197500 1894.0674 10613.7227 6919.7813 89.4677 -81461.8589 529.5173 0.0000 0.0000 24833.4360 -36581.8666 315.5865 -61415.3026 -36391.8658 312.6317 -86.1374 -54.6764 350181.5393 11.1798 10.3469 LDB: ============= START OF LOAD BALANCING ============== 69658.4 LDB: ============== END OF LOAD BALANCING =============== 69658.4 LDB: =============== DONE WITH MIGRATION ================ 69658.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69658.7 LDB: Largest compute 3084 load 0.042556 is 12.9% of average load 0.328671 LDB: Average compute 0.011224 is 3.4% of average load 0.328671 LDB: TIME 69658.7 LOAD: AVG 0.328671 MAX 0.351694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69658.7 LOAD: AVG 0.328671 MAX 0.351694 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69658.7 LOAD: AVG 0.328671 MAX 0.346343 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69658.8 LDB: =============== DONE WITH MIGRATION ================ 69658.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46198000 392.429 45.7365 -321.059 45.7365 475.525 145.225 -321.059 145.225 209.63 GPRESSURE: 46198000 437.11 -66.342 -246.255 60.7584 592.807 167.533 -215.863 83.1359 103.459 PRESSAVG: 46198000 -32.9847 -12.4563 -46.3008 -12.4563 3.59809 63.4041 -46.3008 63.4041 22.0865 GPRESSAVG: 46198000 -31.9133 -13.2832 -47.2801 -12.4411 4.23493 63.3129 -47.2999 63.0932 22.7867 TIMING: 46198000 CPU: 69658.7, 0.00927976/step Wall: 69658.7, 0.00927976/step, 9.80046 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46198000 1898.6787 10544.4320 6940.1061 79.2968 -81519.6133 857.1716 0.0000 0.0000 24583.1339 -36616.7943 312.4057 -61199.9282 -36444.0578 311.9060 359.1943 377.7923 350465.0420 -2.4334 -1.6306 PRESSURE: 46198500 -247.525 -345.3 -68.3472 -345.3 16.8037 -109.81 -68.3472 -109.81 359.679 GPRESSURE: 46198500 -103.663 -301.796 -104.145 -318.684 -114.438 75.4533 -146.5 -296.633 442.357 PRESSAVG: 46198500 -21.7276 -7.12083 -22.305 -7.12083 -53.5986 16.9938 -22.305 16.9938 13.6592 GPRESSAVG: 46198500 -21.8418 -7.91763 -22.0486 -6.27098 -54.0645 17.4507 -24.642 17.0115 13.9924 TIMING: 46198500 CPU: 69663.4, 0.00931108/step Wall: 69663.4, 0.00931108/step, 9.83224 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46198500 1922.9074 10411.5492 6950.9620 96.6164 -81252.3612 677.3153 0.0000 0.0000 24598.7721 -36594.2387 312.6044 -61193.0108 -36405.9075 311.9483 42.9859 74.7520 352399.0223 -20.5557 -20.6380 PRESSURE: 46199000 -261.156 -348.297 -332.675 -348.297 -282.145 351.603 -332.675 351.603 -410.57 GPRESSURE: 46199000 -59.8868 -329.675 -342.171 -164.056 -551.647 207.859 -111.738 364.308 -302.156 PRESSAVG: 46199000 -18.2342 -32.7006 3.36917 -32.7006 38.4934 14.2794 3.36917 14.2794 9.62533 GPRESSAVG: 46199000 -16.994 -28.736 4.71605 -35.1529 38.8639 13.0746 2.72806 13.3641 9.40753 TIMING: 46199000 CPU: 69668, 0.00928036/step Wall: 69668, 0.00928036/step, 9.79851 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46199000 1906.8626 10556.7860 6890.2521 92.3169 -81306.1294 581.3070 0.0000 0.0000 24593.2581 -36685.3467 312.5343 -61278.6048 -36506.0463 311.4350 -317.9570 -304.5634 351021.8478 9.9615 10.4258 LDB: ============= START OF LOAD BALANCING ============== 69673.2 LDB: ============== END OF LOAD BALANCING =============== 69673.2 LDB: =============== DONE WITH MIGRATION ================ 69673.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69673.6 LDB: Largest compute 3084 load 0.046577 is 14.2% of average load 0.327478 LDB: Average compute 0.011177 is 3.4% of average load 0.327478 LDB: TIME 69673.6 LOAD: AVG 0.327478 MAX 0.349361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69673.6 LOAD: AVG 0.327478 MAX 0.349361 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69673.6 LOAD: AVG 0.327478 MAX 0.345253 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69673.6 LDB: =============== DONE WITH MIGRATION ================ 69673.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46199500 -142.256 -95.5256 29.639 -95.5256 -175.049 -121.234 29.639 -121.234 -517.671 GPRESSURE: 46199500 -170.986 -137.928 -6.33171 1.21293 -180.235 25.9676 -5.35966 -226.158 -511.347 PRESSAVG: 46199500 -30.2138 -28.2905 22.3483 -28.2905 52.198 -82.7183 22.3483 -82.7183 20.2379 GPRESSAVG: 46199500 -31.5302 -28.0122 21.3929 -28.9374 53.6147 -82.6683 23.7535 -82.9122 21.1183 TIMING: 46199500 CPU: 69672.6, 0.00923283/step Wall: 69672.6, 0.00923283/step, 9.74705 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46199500 1872.5683 10358.3109 6931.9521 102.3468 -81280.1985 532.9179 0.0000 0.0000 24464.8623 -37017.2401 310.9027 -61482.1024 -36846.0366 310.8337 -278.3252 -287.5227 350448.8368 14.0740 14.4009 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 902.743 -207.654 -361.488 -207.654 293.071 192.585 -361.488 192.585 275.917 GPRESSURE: 46200000 944.235 -154.049 -389.797 -189.135 280.393 180.848 -478.536 213.35 301.798 PRESSAVG: 46200000 -45.3998 28.7456 -15.4364 28.7456 85.139 15.679 -15.4364 15.679 -12.6723 GPRESSAVG: 46200000 -46.3528 28.4401 -15.991 30.3049 84.2442 14.909 -14.5789 15.1971 -13.6523 TIMING: 46200000 CPU: 69677.2, 0.00924533/step Wall: 69677.2, 0.00924533/step, 9.75896 hours remaining, 3926.460938 MB of memory 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 1878.3355 10415.2833 6969.7535 86.4074 -81675.3521 785.5633 0.0000 0.0000 24477.7122 -37062.2969 311.0660 -61540.0091 -36873.6326 310.3983 490.5767 508.8087 349535.9592 9.0223 8.0797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46200000 PRESSURE: 46200500 318.782 293.877 -159.3 293.877 99.1691 403.123 -159.3 403.123 419.469 GPRESSURE: 46200500 179.533 120.392 -161.355 140.115 272.139 410.77 -240.674 333.273 419.788 PRESSAVG: 46200500 -40.5858 -69.9799 -57.1831 -69.9799 92.7352 100.508 -57.1831 100.508 -38.039 GPRESSAVG: 46200500 -39.8719 -68.2823 -57.3313 -68.2669 91.9732 100.163 -57.8531 101.395 -39.2867 TIMING: 46200500 CPU: 69681.9, 0.00929374/step Wall: 69681.9, 0.00929374/step, 9.80877 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46200500 1885.1906 10416.2631 6922.9427 91.3589 -81575.8193 714.3154 0.0000 0.0000 24345.0557 -37200.6928 309.3801 -61545.7485 -37020.3050 309.9317 279.1402 290.4869 349804.4122 4.7034 4.2715 LDB: ============= START OF LOAD BALANCING ============== 69688 LDB: ============== END OF LOAD BALANCING =============== 69688 LDB: =============== DONE WITH MIGRATION ================ 69688 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69688.4 LDB: Largest compute 3084 load 0.047583 is 14.5% of average load 0.328458 LDB: Average compute 0.011196 is 3.4% of average load 0.328458 LDB: TIME 69688.4 LOAD: AVG 0.328458 MAX 0.358138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69688.4 LOAD: AVG 0.328458 MAX 0.358138 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69688.4 LOAD: AVG 0.328458 MAX 0.346189 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69688.4 LDB: =============== DONE WITH MIGRATION ================ 69688.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46201000 -101.452 -139.059 47.4377 -139.059 -121.355 -267.851 47.4377 -267.851 717.891 GPRESSURE: 46201000 -147.944 -58.4585 69.9983 -76.2621 20.7476 -147.158 7.16967 -175.157 646.544 PRESSAVG: 46201000 -49.3183 22.9174 -62.194 22.9174 74.6318 56.7705 -62.194 56.7705 -35.6167 GPRESSAVG: 46201000 -51.4409 21.6676 -62.8039 22.1294 76.8569 56.7078 -63.4403 55.6072 -36.1966 TIMING: 46201000 CPU: 69686.5, 0.0092818/step Wall: 69686.5, 0.0092818/step, 9.79488 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46201000 1935.5311 10397.0112 6901.0865 90.5758 -81318.7332 527.2900 0.0000 0.0000 24520.8007 -36946.4380 311.6135 -61467.2387 -36762.9036 309.7851 165.0282 173.1156 350214.0089 -3.4344 -3.5935 PRESSURE: 46201500 347.016 -100.33 44.7157 -100.33 -14.9387 221.019 44.7157 221.019 349.841 GPRESSURE: 46201500 411.307 20.069 82.0263 -79.5412 5.71207 95.5111 174.554 286.882 338.435 PRESSAVG: 46201500 -32.8338 34.4211 9.74066 34.4211 57.3307 30.2578 9.74066 30.2578 -4.34904 GPRESSAVG: 46201500 -29.5038 34.9067 10.2254 32.5671 56.2306 30.4937 9.90121 27.6376 -7.35898 TIMING: 46201500 CPU: 69691.2, 0.00927103/step Wall: 69691.2, 0.00927103/step, 9.78223 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46201500 1892.1713 10439.1479 6908.1735 91.3594 -81646.5302 633.7652 0.0000 0.0000 24402.6244 -37279.2884 310.1117 -61681.9128 -37100.6723 309.7047 227.3062 251.8181 348238.1709 6.7159 6.4559 PRESSURE: 46202000 -448.932 -79.2635 121.013 -79.2635 92.5839 394.232 121.013 394.232 -54.7013 GPRESSURE: 46202000 -441.054 48.6609 118.291 -83.9961 138.961 317.138 199.752 186.132 -86.9277 PRESSAVG: 46202000 -22.7415 32.1485 -1.09991 32.1485 56.8472 -13.4836 -1.09991 -13.4836 -32.0392 GPRESSAVG: 46202000 -23.2633 34.101 -0.384853 32.3686 57.7845 -12.4447 -1.61991 -13.227 -31.3318 TIMING: 46202000 CPU: 69695.8, 0.00931147/step Wall: 69695.8, 0.00931147/step, 9.8236 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46202000 1910.0820 10454.3727 6901.9583 97.4012 -81652.0057 619.1082 0.0000 0.0000 24400.5782 -37268.5050 310.0857 -61669.0832 -37102.2592 309.0553 -137.0164 -129.6737 349859.9302 0.6888 1.0632 PRESSURE: 46202500 -356.141 -61.5498 -196.398 -61.5498 -402.832 -357.116 -196.398 -357.116 -182.948 GPRESSURE: 46202500 -420.418 -39.067 -191.034 97.3132 -189.967 -406.145 -173.087 -229.837 -206.463 PRESSAVG: 46202500 -45.422 9.49522 -11.6247 9.49522 63.6144 0.592571 -11.6247 0.592571 -7.20433 GPRESSAVG: 46202500 -44.1291 9.04037 -11.3629 11.3121 64.4237 0.788002 -9.75462 2.06289 -7.68058 TIMING: 46202500 CPU: 69700.4, 0.00926166/step Wall: 69700.4, 0.00926166/step, 9.76976 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46202500 1899.1436 10425.2879 6905.2254 90.5525 -81309.7942 463.3166 0.0000 0.0000 24334.1740 -37192.0942 309.2419 -61526.2682 -37002.6440 309.3626 -313.9735 -272.2826 351785.5905 3.6627 4.2046 LDB: ============= START OF LOAD BALANCING ============== 69702.9 LDB: ============== END OF LOAD BALANCING =============== 69702.9 LDB: =============== DONE WITH MIGRATION ================ 69702.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69703.3 LDB: Largest compute 3084 load 0.047275 is 14.4% of average load 0.328948 LDB: Average compute 0.011219 is 3.4% of average load 0.328948 LDB: TIME 69703.3 LOAD: AVG 0.328948 MAX 0.352266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69703.3 LOAD: AVG 0.328948 MAX 0.352266 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69703.3 LOAD: AVG 0.328948 MAX 0.346624 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69703.3 LDB: =============== DONE WITH MIGRATION ================ 69703.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46203000 49.9223 169.268 390.276 169.268 -228.871 74.042 390.276 74.042 -119.562 GPRESSURE: 46203000 49.5445 35.4191 361.395 158.648 -119.522 38.0439 292.641 60.046 -191.581 PRESSAVG: 46203000 -24.1922 -22.9492 -49.8504 -22.9492 -3.16872 -18.3498 -49.8504 -18.3498 31.0956 GPRESSAVG: 46203000 -26.0261 -22.5408 -48.0452 -22.5608 -3.47373 -17.5005 -51.3583 -20.217 32.656 TIMING: 46203000 CPU: 69705.1, 0.00932727/step Wall: 69705.1, 0.00932728/step, 9.83769 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46203000 1897.7360 10447.8744 6924.4474 84.1490 -81299.8572 570.3404 0.0000 0.0000 24422.7587 -36952.5512 310.3676 -61375.3100 -36776.4262 310.1800 -99.5038 -87.1861 351464.7441 1.2449 1.0521 PRESSURE: 46203500 128.314 126.379 86.6339 126.379 -237.073 81.1793 86.6339 81.1793 -101.497 GPRESSURE: 46203500 121.081 75.2326 193.646 46.5475 -227.936 95.5892 -63.8251 86.0227 -83.6563 PRESSAVG: 46203500 -48.1057 -51.7461 10.966 -51.7461 62.5333 -6.57557 10.966 -6.57557 -9.33274 GPRESSAVG: 46203500 -47.1276 -52.0436 11.9883 -52.2439 61.8538 -5.57349 10.1543 -8.18732 -9.58885 TIMING: 46203500 CPU: 69709.7, 0.00920913/step Wall: 69709.7, 0.00920913/step, 9.71179 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46203500 1913.4724 10503.0816 6922.7330 86.6360 -81462.0054 610.5300 0.0000 0.0000 24452.5904 -36972.9619 310.7467 -61425.5523 -36794.3355 310.1657 -70.0853 -63.5038 350468.4630 1.6983 1.7124 PRESSURE: 46204000 -148.932 -109.717 -381.173 -109.717 -73.2441 -383.349 -381.173 -383.349 199.716 GPRESSURE: 46204000 -215.776 -76.4757 -449.827 46.4437 -28.2117 -351.999 -318.209 -359.347 274.207 PRESSAVG: 46204000 -1.25466 -58.6982 -79.6497 -58.6982 8.19605 5.79268 -79.6497 5.79268 -15.4766 GPRESSAVG: 46204000 -3.51264 -59.0992 -81.66 -59.465 8.30699 5.55685 -78.2167 8.0529 -14.1332 TIMING: 46204000 CPU: 69714.3, 0.00925527/step Wall: 69714.3, 0.00925527/step, 9.75917 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46204000 1872.9075 10407.9476 6968.5179 85.8631 -81449.7714 803.6347 0.0000 0.0000 24484.6018 -36826.2988 311.1535 -61310.9007 -36645.6387 310.7865 -7.4868 10.0731 350793.0453 -2.8451 -3.1129 LDB: ============= START OF LOAD BALANCING ============== 69717.7 LDB: ============== END OF LOAD BALANCING =============== 69717.7 LDB: =============== DONE WITH MIGRATION ================ 69717.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69718.1 LDB: Largest compute 454 load 0.046694 is 14.2% of average load 0.328867 LDB: Average compute 0.011194 is 3.4% of average load 0.328867 LDB: TIME 69718.1 LOAD: AVG 0.328867 MAX 0.348337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69718.1 LOAD: AVG 0.328867 MAX 0.348337 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69718.1 LOAD: AVG 0.328867 MAX 0.346721 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69718.1 LDB: =============== DONE WITH MIGRATION ================ 69718.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46204500 526.316 157.801 51.6409 157.801 192.433 -331.342 51.6409 -331.342 -410.435 GPRESSURE: 46204500 455.457 116.168 138.156 179.085 263.333 -415.455 38.6487 -385.983 -289.683 PRESSAVG: 46204500 -47.6666 14.9609 -10.5456 14.9609 30.8412 33.5337 -10.5456 33.5337 8.45888 GPRESSAVG: 46204500 -47.3219 12.1163 -9.66386 13.7526 32.3863 32.9139 -10.9063 34.2014 7.49442 TIMING: 46204500 CPU: 69719, 0.00925638/step Wall: 69719, 0.00925638/step, 9.75905 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46204500 1875.4329 10491.8653 6869.9719 78.9401 -81570.2660 850.8624 0.0000 0.0000 24329.0977 -37074.0957 309.1773 -61403.1934 -36892.0887 311.2507 102.7712 143.0353 350298.5576 -2.7888 -2.4804 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 -320.941 -216.748 -448.009 -216.748 176.544 -31.6589 -448.009 -31.6589 -362.842 GPRESSURE: 46205000 -283.329 -140.167 -499.903 -156.993 214.236 62.6395 -376.175 -118.459 -326.301 PRESSAVG: 46205000 18.4417 25.9589 -9.04252 25.9589 43.3417 2.47713 -9.04252 2.47713 12.3785 GPRESSAVG: 46205000 18.8646 27.3935 -7.68158 27.1442 42.8773 3.44148 -11.3002 1.25088 12.4455 TIMING: 46205000 CPU: 69723.6, 0.00923112/step Wall: 69723.6, 0.00923112/step, 9.73114 hours remaining, 3926.460938 MB of memory 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 1909.1592 10519.1241 6895.2068 88.6284 -81229.1029 489.5734 0.0000 0.0000 24179.6730 -37147.7380 307.2784 -61327.4109 -36963.6948 310.1865 -169.0800 -131.7978 350751.3831 24.7206 24.7291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46205000 PRESSURE: 46205500 -552.733 509.371 -3.37316 509.371 120.494 329.888 -3.37316 329.888 -465.235 GPRESSURE: 46205500 -508.594 426.498 -41.1399 427.92 51.4681 263.185 -20.5045 453.633 -360.069 PRESSAVG: 46205500 -48.3642 9.38814 1.72435 9.38814 -2.95691 -57.5446 1.72435 -57.5446 8.76553 GPRESSAVG: 46205500 -48.1647 9.93404 2.61056 9.51071 -2.52664 -59.8656 0.764545 -56.7795 7.45481 TIMING: 46205500 CPU: 69728.2, 0.0091708/step Wall: 69728.2, 0.0091708/step, 9.66628 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46205500 1942.5234 10428.5583 6867.7168 96.6381 -81241.7710 487.5339 0.0000 0.0000 24431.1281 -36987.6724 310.4740 -61418.8005 -36814.8024 310.1415 -299.1580 -272.3983 351392.6594 -14.1852 -14.4122 LDB: ============= START OF LOAD BALANCING ============== 69732.5 LDB: ============== END OF LOAD BALANCING =============== 69732.5 LDB: =============== DONE WITH MIGRATION ================ 69732.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69732.9 LDB: Largest compute 3084 load 0.044287 is 13.4% of average load 0.329913 LDB: Average compute 0.011249 is 3.4% of average load 0.329913 LDB: TIME 69732.9 LOAD: AVG 0.329913 MAX 0.35524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69732.9 LOAD: AVG 0.329913 MAX 0.35524 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69732.9 LOAD: AVG 0.329913 MAX 0.34722 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69732.9 LDB: =============== DONE WITH MIGRATION ================ 69732.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46206000 -476.758 58.3717 -190.46 58.3717 -132.691 108.631 -190.46 108.631 29.6374 GPRESSURE: 46206000 -439.883 136.425 -179.926 34.615 -69.794 63.204 -224.987 14.8616 18.6371 PRESSAVG: 46206000 40.3957 10.7766 33.1677 10.7766 72.2306 58.9482 33.1677 58.9482 4.15569 GPRESSAVG: 46206000 39.96 9.05521 34.2024 10.1381 71.7247 60.5347 32.4828 57.6411 5.50444 TIMING: 46206000 CPU: 69732.8, 0.00924477/step Wall: 69732.8, 0.00924477/step, 9.74296 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46206000 1933.8460 10449.4564 6870.8827 91.6073 -81041.9607 479.2707 0.0000 0.0000 24172.6410 -37044.2567 307.1891 -61216.8977 -36867.8641 310.3348 -193.2706 -163.6800 350957.8632 38.9273 39.0630 PRESSURE: 46206500 -396.745 -301.101 314.545 -301.101 -294.601 5.91386 314.545 5.91386 -136.583 GPRESSURE: 46206500 -392.633 -333.817 272.432 -128.68 -293.857 231.091 219.501 2.60172 -109.16 PRESSAVG: 46206500 -37.8651 -47.316 7.66114 -47.316 41.6562 64.2099 7.66114 64.2099 8.35238 GPRESSAVG: 46206500 -38.8492 -48.6694 7.15831 -48.0508 40.8825 63.1126 7.55566 65.4237 10.792 TIMING: 46206500 CPU: 69737.4, 0.00923061/step Wall: 69737.4, 0.00923061/step, 9.72675 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46206500 1854.0559 10414.4737 6876.1717 94.6003 -81464.8363 557.4681 0.0000 0.0000 24432.0844 -37235.9821 310.4861 -61668.0665 -37060.8132 309.3967 -275.9762 -265.2166 349486.9553 4.0478 4.2751 PRESSURE: 46207000 200.451 -197.735 223.32 -197.735 133.625 113.986 223.32 113.986 424.482 GPRESSURE: 46207000 212.062 -77.9543 289.62 -233.525 209.302 327.808 137.817 141.613 419.077 PRESSAVG: 46207000 -136.395 -60.4688 56.2658 -60.4688 115.692 -18.1014 56.2658 -18.1014 28.1546 GPRESSAVG: 46207000 -136.685 -58.1303 54.8575 -61.2962 116.068 -17.9838 56.3735 -17.4749 28.6687 TIMING: 46207000 CPU: 69742, 0.00926258/step Wall: 69742, 0.00926258/step, 9.75916 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46207000 1926.4575 10440.5408 6871.3919 93.4137 -81375.5827 551.7946 0.0000 0.0000 24482.7658 -37009.2184 311.1302 -61491.9842 -36825.1719 310.0232 252.8527 280.1469 350560.5232 2.4839 2.6840 LDB: ============= START OF LOAD BALANCING ============== 69747.3 LDB: ============== END OF LOAD BALANCING =============== 69747.3 LDB: =============== DONE WITH MIGRATION ================ 69747.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69747.6 LDB: Largest compute 3084 load 0.043570 is 13.3% of average load 0.326789 LDB: Average compute 0.011194 is 3.4% of average load 0.326789 LDB: TIME 69747.6 LOAD: AVG 0.326789 MAX 0.347951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69747.6 LOAD: AVG 0.326789 MAX 0.347951 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69747.6 LOAD: AVG 0.326789 MAX 0.344304 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69747.6 LDB: =============== DONE WITH MIGRATION ================ 69747.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46207500 -299.308 276.547 67.8189 276.547 -27.9227 -55.0508 67.8189 -55.0508 -173.046 GPRESSURE: 46207500 -53.7928 261.484 -82.7009 135.421 -213.928 -17.3671 92.0607 -155.703 -197.15 PRESSAVG: 46207500 -67.7367 5.86203 60.4803 5.86203 72.1006 82.006 60.4803 82.006 -2.88057 GPRESSAVG: 46207500 -66.7327 4.98866 62.6536 6.24619 72.5861 80.7652 61.3726 80.0125 -4.28625 TIMING: 46207500 CPU: 69746.6, 0.00920287/step Wall: 69746.6, 0.00920287/step, 9.69497 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46207500 1866.7778 10366.9343 6909.1984 92.8258 -81382.9202 654.5794 0.0000 0.0000 24463.2160 -37029.3885 310.8817 -61492.6045 -36851.8376 310.3417 -166.7591 -154.9567 351129.2308 0.4944 0.5224 PRESSURE: 46208000 -465.279 -39.097 -136.501 -39.097 -136.939 304.074 -136.501 304.074 -548.602 GPRESSURE: 46208000 -309.649 38.4359 -164.445 -72.6846 -364.719 237.045 -104.321 180.899 -432.622 PRESSAVG: 46208000 0.560584 -8.97925 -53.8494 -8.97925 44.0586 -20.4418 -53.8494 -20.4418 -40.7415 GPRESSAVG: 46208000 -0.457083 -8.24415 -53.0572 -8.28919 43.7803 -19.9362 -53.242 -21.5055 -41.8568 TIMING: 46208000 CPU: 69751.3, 0.00925276/step Wall: 69751.3, 0.00925276/step, 9.74624 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46208000 1940.7126 10510.4557 6897.6035 85.4104 -81379.2514 519.2468 0.0000 0.0000 24169.2215 -37256.6009 307.1456 -61425.8224 -37085.8636 309.7054 -383.6067 -368.9967 351348.5692 1.2925 0.4888 PRESSURE: 46208500 -139.044 103.907 312.443 103.907 -299.012 25.1972 312.443 25.1972 66.3501 GPRESSURE: 46208500 -171.66 174.212 388.243 -50.0314 -297.781 -12.4744 262.866 22.2305 135.027 PRESSAVG: 46208500 -61.3742 11.5022 -23.3724 11.5022 88.4369 45.3264 -23.3724 45.3264 -26.9715 GPRESSAVG: 46208500 -63.0622 11.2191 -23.7585 7.99635 88.9716 46.4926 -23.698 45.5136 -26.8874 TIMING: 46208500 CPU: 69755.9, 0.00920789/step Wall: 69755.9, 0.00920789/step, 9.69769 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46208500 1862.9662 10539.5877 6906.8405 100.6297 -81284.6377 549.9582 0.0000 0.0000 24219.9844 -37104.6710 307.7907 -61324.6553 -36930.8835 309.8440 -123.9020 -111.4712 351536.1381 0.0304 -0.3260 LDB: ============= START OF LOAD BALANCING ============== 69762 LDB: ============== END OF LOAD BALANCING =============== 69762 LDB: =============== DONE WITH MIGRATION ================ 69762 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69762.4 LDB: Largest compute 3084 load 0.043378 is 13.3% of average load 0.327221 LDB: Average compute 0.011215 is 3.4% of average load 0.327221 LDB: TIME 69762.4 LOAD: AVG 0.327221 MAX 0.352195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69762.4 LOAD: AVG 0.327221 MAX 0.352195 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69762.4 LOAD: AVG 0.327221 MAX 0.343729 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69762.4 LDB: =============== DONE WITH MIGRATION ================ 69762.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46209000 -90.5255 132.836 8.50916 132.836 -437.015 -199.349 8.50916 -199.349 238.84 GPRESSURE: 46209000 76.0764 33.5595 -3.1973 -22.1917 -514.498 -130.124 17.7814 -224.188 219.025 PRESSAVG: 46209000 -15.7357 9.42009 9.74079 9.42009 14.3509 21.3172 9.74079 21.3172 -20.1632 GPRESSAVG: 46209000 -15.939 9.52696 10.4816 8.31612 15.1513 22.0586 10.1832 20.6813 -20.8076 TIMING: 46209000 CPU: 69760.5, 0.00917875/step Wall: 69760.5, 0.00917875/step, 9.66573 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46209000 1893.1665 10394.5218 6894.6759 81.2059 -81463.4812 792.9520 0.0000 0.0000 24352.6651 -37054.2940 309.4768 -61406.9591 -36881.0133 309.2152 -96.2336 -73.1323 350960.6044 -7.1827 -7.1984 PRESSURE: 46209500 -91.549 25.2238 35.7024 25.2238 309.199 61.9349 35.7024 61.9349 -365.338 GPRESSURE: 46209500 -228.184 154.271 86.3288 -95.1078 283.037 125.344 152.492 60.802 -216.066 PRESSAVG: 46209500 -38.1669 -7.8305 4.22695 -7.8305 60.4777 47.4718 4.22695 47.4718 8.8039 GPRESSAVG: 46209500 -40.7521 -7.94889 5.63927 -5.94296 60.4258 46.8388 5.13322 48.372 7.81554 TIMING: 46209500 CPU: 69765.1, 0.00918925/step Wall: 69765.1, 0.00918925/step, 9.67551 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46209500 1932.8424 10473.3473 6928.6687 89.5352 -81466.0517 659.7556 0.0000 0.0000 24429.2637 -36952.6388 310.4503 -61381.9024 -36776.4558 310.3373 -49.2292 -53.7380 351744.1993 10.3716 9.1631 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 114.044 -85.5164 -304.209 -85.5164 369.848 -142.949 -304.209 -142.949 -285.053 GPRESSURE: 46210000 189.713 -109.172 -209.513 -170.038 346.416 -112.982 -141.952 -139.323 -323.385 PRESSAVG: 46210000 38.2658 0.369301 -15.1618 0.369301 -8.48332 -7.40447 -15.1618 -7.40447 -14.5198 GPRESSAVG: 46210000 37.9129 0.771412 -16.0142 -0.528522 -9.44269 -7.56117 -11.9915 -6.98722 -13.979 TIMING: 46210000 CPU: 69769.7, 0.0092079/step Wall: 69769.7, 0.00920791/step, 9.69388 hours remaining, 3926.460938 MB of memory 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 1922.1141 10430.5980 6885.4626 80.7210 -81461.9311 674.6330 0.0000 0.0000 24506.9961 -36961.4063 311.4381 -61468.4024 -36779.1929 311.3526 66.2796 70.9148 350565.5602 5.0876 4.8304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46210000 PRESSURE: 46210500 93.6304 -314.339 33.7819 -314.339 242.756 24.1216 33.7819 24.1216 467.893 GPRESSURE: 46210500 199.231 -250.892 33.1487 -284.622 281.783 -33.7344 18.538 -18.7404 364.122 PRESSAVG: 46210500 -28.0277 -26.3847 -82.1344 -26.3847 13.8331 4.2777 -82.1344 4.2777 -4.23741 GPRESSAVG: 46210500 -28.0863 -27.4871 -83.3521 -25.5374 15.0983 4.981 -82.921 5.7278 -4.94781 TIMING: 46210500 CPU: 69774.2, 0.00917905/step Wall: 69774.2, 0.00917904/step, 9.66222 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46210500 1881.6319 10555.6377 6977.5500 89.8542 -81598.2895 673.0450 0.0000 0.0000 24284.3235 -37136.2472 308.6083 -61420.5707 -36953.7543 309.9638 268.0933 281.7120 349595.1880 -6.1440 -5.9786 LDB: ============= START OF LOAD BALANCING ============== 69776.7 LDB: ============== END OF LOAD BALANCING =============== 69776.7 LDB: =============== DONE WITH MIGRATION ================ 69776.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69777.1 LDB: Largest compute 454 load 0.045800 is 13.9% of average load 0.329307 LDB: Average compute 0.011249 is 3.4% of average load 0.329307 LDB: TIME 69777.1 LOAD: AVG 0.329307 MAX 0.354743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69777.1 LOAD: AVG 0.329307 MAX 0.354743 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69777.1 LOAD: AVG 0.329307 MAX 0.347183 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69777.1 LDB: =============== DONE WITH MIGRATION ================ 69777.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46211000 -349.275 -242.062 13.4039 -242.062 -167.63 230.892 13.4039 230.892 -648.023 GPRESSURE: 46211000 -230.958 -261.405 36.8985 -222.17 -278.798 275.245 -118.428 329.997 -552.084 PRESSAVG: 46211000 29.7972 2.49342 -49.0049 2.49342 -20.5709 7.29107 -49.0049 7.29107 -0.742606 GPRESSAVG: 46211000 30.884 2.16472 -49.0502 0.65793 -20.6692 9.07794 -47.5133 5.96003 0.0459969 TIMING: 46211000 CPU: 69778.9, 0.00930533/step Wall: 69778.9, 0.00930533/step, 9.79386 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46211000 1956.4963 10560.7161 6917.9369 101.6553 -81354.2625 570.6329 0.0000 0.0000 24437.2996 -36809.5254 310.5524 -61246.8250 -36633.8571 309.5611 -388.3093 -353.9467 351276.9055 2.8279 3.4203 PRESSURE: 46211500 198.729 58.4095 -60.3311 58.4095 -449.801 -129.094 -60.3311 -129.094 -103.694 GPRESSURE: 46211500 205.727 167.401 16.0831 233.251 -323.652 -72.7019 23.8169 -23.9951 -112.236 PRESSAVG: 46211500 46.6863 20.911 -26.8895 20.911 -40.7936 -25.055 -26.8895 -25.055 -21.543 GPRESSAVG: 46211500 46.7911 19.5491 -25.9806 21.3627 -40.0888 -26.5514 -27.2783 -24.2438 -21.1761 TIMING: 46211500 CPU: 69783.6, 0.00931399/step Wall: 69783.6, 0.00931399/step, 9.80168 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46211500 1878.4842 10454.7294 6938.4045 86.0514 -81449.6758 590.4597 0.0000 0.0000 24394.6171 -37106.9295 310.0100 -61501.5466 -36917.5467 310.8128 -118.2550 -76.7202 349507.4235 -5.2168 -4.8246 PRESSURE: 46212000 -634.439 -76.2899 87.9137 -76.2899 -230.729 19.0816 87.9137 19.0816 62.456 GPRESSURE: 46212000 -599.714 -135.196 -55.3234 -44.2248 -178.272 -28.3522 55.791 28.9655 14.9466 PRESSAVG: 46212000 80.4069 39.1182 -11.7571 39.1182 -41.6336 -19.2745 -11.7571 -19.2745 11.462 GPRESSAVG: 46212000 77.9331 39.83 -13.0737 41.0124 -41.9374 -21.4323 -9.31684 -18.0711 10.2265 TIMING: 46212000 CPU: 69788.2, 0.00928223/step Wall: 69788.2, 0.00928223/step, 9.76697 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46212000 1855.4571 10550.9837 6869.4360 85.2483 -81450.3295 437.7499 0.0000 0.0000 24183.0326 -37468.4219 307.3211 -61651.4545 -37295.6253 309.1627 -267.5707 -254.3466 350521.2516 16.7451 15.4074 LDB: ============= START OF LOAD BALANCING ============== 69791.6 LDB: ============== END OF LOAD BALANCING =============== 69791.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69791.6 LDB: ============= START OF LOAD BALANCING ============== 69792 LDB: Largest compute 454 load 0.047744 is 14.5% of average load 0.328762 LDB: Average compute 0.011221 is 3.4% of average load 0.328762 LDB: TIME 69792 LOAD: AVG 0.328762 MAX 0.352186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69792 LOAD: AVG 0.328762 MAX 0.352186 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69792 LOAD: AVG 0.328762 MAX 0.346614 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69792 LDB: =============== DONE WITH MIGRATION ================ 69792 Info: useSync: 1 useProxySync: 0 PRESSURE: 46212500 496.799 -396.424 -221.473 -396.424 -266.535 -52.9167 -221.473 -52.9167 -495.7 GPRESSURE: 46212500 411.777 -340.103 -192.749 -513.816 -188.77 98.2921 -307.048 -82.7443 -465.78 PRESSAVG: 46212500 24.2617 -19.7897 14.1095 -19.7897 -64.1561 -6.68053 14.1095 -6.68053 3.85857 GPRESSAVG: 46212500 24.198 -18.7079 14.1316 -21.3292 -63.9653 -9.12056 16.8331 -6.35192 3.95273 TIMING: 46212500 CPU: 69792.9, 0.00937734/step Wall: 69792.9, 0.00937734/step, 9.86574 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46212500 1883.1712 10332.0714 6946.7242 86.8699 -81488.3378 591.3502 0.0000 0.0000 24437.9843 -37210.1665 310.5611 -61648.1508 -37033.6611 308.2204 -88.4788 -80.9242 350339.5138 -12.0120 -11.9382 PRESSURE: 46213000 -113.546 -365.434 -43.1022 -365.434 -42.6027 -153.581 -43.1022 -153.581 372.374 GPRESSURE: 46213000 -208.454 -265.634 -199.82 -372.521 -10.1706 16.0706 -52.8716 -219.724 437.913 PRESSAVG: 46213000 -7.015 -59.1309 -32.9232 -59.1309 -27.7613 31.2335 -32.9232 31.2335 19.6847 GPRESSAVG: 46213000 -6.24428 -60.1186 -31.8392 -60.5166 -28.9652 32.0202 -31.5314 31.3881 19.986 TIMING: 46213000 CPU: 69797.6, 0.00935853/step Wall: 69797.6, 0.00935853/step, 9.84466 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46213000 1874.6233 10590.0555 6924.5552 87.9125 -81444.5536 571.4097 0.0000 0.0000 24199.9330 -37196.0645 307.5359 -61395.9974 -37019.7877 309.1906 72.0752 73.0959 350751.6072 -5.0305 -5.0745 PRESSURE: 46213500 561.427 332.861 125.205 332.861 -164.358 47.8318 125.205 47.8318 73.7591 GPRESSURE: 46213500 552.13 450.971 147.316 135.89 -75.9878 38.4976 302.749 141.796 4.83219 PRESSAVG: 46213500 -36.734 -40.8644 36.0792 -40.8644 58.3629 28.2707 36.0792 28.2707 -3.07225 GPRESSAVG: 46213500 -36.7283 -41.2711 34.9694 -42.301 57.1262 27.4305 36.4133 28.5367 -1.1073 TIMING: 46213500 CPU: 69802.2, 0.00926485/step Wall: 69802.2, 0.00926485/step, 9.74482 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46213500 1920.0054 10372.5597 6961.0829 85.9446 -81379.2937 528.1832 0.0000 0.0000 24347.9183 -37163.5997 309.4165 -61511.5179 -36989.9026 309.4624 156.9426 160.3247 348721.3815 6.1855 6.4302 LDB: ============= START OF LOAD BALANCING ============== 69806.5 LDB: ============== END OF LOAD BALANCING =============== 69806.5 LDB: =============== DONE WITH MIGRATION ================ 69806.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69806.9 LDB: Largest compute 454 load 0.043125 is 13.1% of average load 0.329000 LDB: Average compute 0.011217 is 3.4% of average load 0.329000 LDB: TIME 69806.9 LOAD: AVG 0.329 MAX 0.358088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69806.9 LOAD: AVG 0.329 MAX 0.358088 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69806.9 LOAD: AVG 0.329 MAX 0.346635 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69806.9 LDB: =============== DONE WITH MIGRATION ================ 69806.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46214000 -177.438 -106.2 -121.835 -106.2 309.018 740.953 -121.835 740.953 777.53 GPRESSURE: 46214000 -129.203 -32.0119 76.501 -22.8223 267.801 589.671 -251.125 727.874 877.53 PRESSAVG: 46214000 8.41347 75.9665 42.751 75.9665 -1.67294 51.7768 42.751 51.7768 5.90967 GPRESSAVG: 46214000 9.43201 76.0295 44.9231 78.0537 -0.421305 51.8388 39.5198 53.8151 4.71772 TIMING: 46214000 CPU: 69806.9, 0.0093352/step Wall: 69806.9, 0.00933521/step, 9.81753 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46214000 1883.0388 10376.1071 6892.0421 92.9061 -81362.8593 595.0794 0.0000 0.0000 24446.9370 -37076.7489 310.6749 -61523.6859 -36903.3899 309.4845 303.0367 338.7096 350508.1623 4.2167 4.5761 PRESSURE: 46214500 -237.808 192.396 170.725 192.396 100.192 103.849 170.725 103.849 -102.706 GPRESSURE: 46214500 -275.796 298.965 50.1696 127.039 82.4369 192.489 193.559 -158.082 18.9659 PRESSAVG: 46214500 35.2925 40.9414 36.4755 40.9414 -26.4345 25.0515 36.4755 25.0515 24.0947 GPRESSAVG: 46214500 35.5657 40.1202 35.7565 40.9252 -25.754 26.3366 35.2351 25.9247 24.6136 TIMING: 46214500 CPU: 69811.5, 0.00922127/step Wall: 69811.5, 0.00922127/step, 9.69642 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46214500 1849.4728 10367.2845 6978.5999 86.2385 -81516.9813 758.8927 0.0000 0.0000 24316.6434 -37159.8494 309.0191 -61476.4929 -36983.3190 309.3992 -80.1076 -58.1310 351139.4762 10.9842 11.4751 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 63.7154 -156.135 94.251 -156.135 -148.511 -66.2335 94.251 -66.2335 167.612 GPRESSURE: 46215000 25.0766 -188.913 106.062 -155.663 -20.1748 -117.581 213.174 -56.2848 66.8173 PRESSAVG: 46215000 -1.93086 8.51977 18.0488 8.51977 35.9194 -2.3143 18.0488 -2.3143 -16.8708 GPRESSAVG: 46215000 -2.37179 8.90571 16.7329 8.3121 36.6962 -1.64167 17.22 -3.08112 -15.5949 TIMING: 46215000 CPU: 69816.4, 0.00978585/step Wall: 69816.4, 0.00978585/step, 10.2887 hours remaining, 3926.460938 MB of memory 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 1925.6827 10456.2312 6943.6182 91.0200 -81243.9494 431.1108 0.0000 0.0000 24317.7873 -37078.4992 309.0336 -61396.2865 -36901.6037 309.9889 27.6057 23.9064 349416.8322 5.7059 6.2432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46215000 LDB: ============= START OF LOAD BALANCING ============== 69821.6 LDB: ============== END OF LOAD BALANCING =============== 69821.6 LDB: =============== DONE WITH MIGRATION ================ 69821.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69822 LDB: Largest compute 454 load 0.046488 is 14.2% of average load 0.328511 LDB: Average compute 0.011216 is 3.4% of average load 0.328511 LDB: TIME 69822 LOAD: AVG 0.328511 MAX 0.359078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69822 LOAD: AVG 0.328511 MAX 0.359078 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69822 LOAD: AVG 0.328511 MAX 0.346362 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69822 LDB: =============== DONE WITH MIGRATION ================ 69822 Info: useSync: 1 useProxySync: 0 PRESSURE: 46215500 -33.1217 -27.1651 26.7591 -27.1651 -182.412 332.354 26.7591 332.354 -911.094 GPRESSURE: 46215500 3.99369 -128.069 -34.3891 1.71028 -76.4618 462.741 23.0921 -32.695 -887.071 PRESSAVG: 46215500 3.30022 -22.3089 -4.44939 -22.3089 7.17417 -36.4497 -4.44939 -36.4497 -10.8108 GPRESSAVG: 46215500 3.19587 -20.7052 -4.72465 -23.1675 6.28702 -36.6573 -5.03869 -34.9366 -9.82336 TIMING: 46215500 CPU: 69821, 0.00923599/step Wall: 69821, 0.00923599/step, 9.70933 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46215500 1936.4202 10519.7521 6919.6594 96.7710 -81455.7338 699.9213 0.0000 0.0000 24235.1350 -37048.0747 307.9832 -61283.2097 -36877.0312 309.7090 -375.5426 -319.8462 350843.9669 -0.1122 -0.1135 PRESSURE: 46216000 -174.653 -223.54 -173.847 -223.54 -101.369 355.135 -173.847 355.135 259.865 GPRESSURE: 46216000 -24.1258 -147.683 -248.452 -335.313 -224.239 427.327 -218.86 202.25 332.829 PRESSAVG: 46216000 -37.0312 -0.731517 -52.2415 -0.731517 29.9524 45.7477 -52.2415 45.7477 9.31025 GPRESSAVG: 46216000 -36.3433 -1.49243 -54.1814 -0.975925 32.6163 44.7532 -51.1323 47.3322 8.34936 TIMING: 46216000 CPU: 69825.6, 0.00919852/step Wall: 69825.6, 0.00919852/step, 9.66867 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46216000 1888.5794 10497.1477 6971.7180 84.7745 -81780.5723 867.4629 0.0000 0.0000 24162.8676 -37308.0222 307.0649 -61470.8898 -37127.5146 309.1306 -5.3858 28.1545 349577.7904 0.7438 1.5408 PRESSURE: 46216500 133.049 -154.806 -180.692 -154.806 -267.838 -29.3301 -180.692 -29.3301 -309.493 GPRESSURE: 46216500 69.9573 -101.697 -193.507 4.98351 -33.9757 24.4498 -108.168 -141.759 -355.037 PRESSAVG: 46216500 -0.365407 -2.93813 -29.4498 -2.93813 25.1956 4.02355 -29.4498 4.02355 -15.2668 GPRESSAVG: 46216500 -0.681502 0.312699 -28.9823 -2.87443 23.8413 2.29294 -29.7267 4.55302 -15.0994 TIMING: 46216500 CPU: 69830.2, 0.00930841/step Wall: 69830.2, 0.00930841/step, 9.78288 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46216500 1897.8542 10192.2119 6928.7330 98.1588 -81645.8617 676.4401 0.0000 0.0000 24475.7197 -37376.7441 311.0406 -61852.4638 -37196.6480 308.7145 -148.0940 -106.3518 349541.5045 3.1878 2.6868 LDB: ============= START OF LOAD BALANCING ============== 69836.4 LDB: ============== END OF LOAD BALANCING =============== 69836.4 LDB: =============== DONE WITH MIGRATION ================ 69836.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69836.8 LDB: Largest compute 3084 load 0.043978 is 13.4% of average load 0.328321 LDB: Average compute 0.011221 is 3.4% of average load 0.328321 LDB: TIME 69836.8 LOAD: AVG 0.328321 MAX 0.355999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69836.8 LOAD: AVG 0.328321 MAX 0.355999 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69836.8 LOAD: AVG 0.328321 MAX 0.346149 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69836.8 LDB: =============== DONE WITH MIGRATION ================ 69836.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46217000 -249.828 159.653 -133.626 159.653 4.43632 15.1067 -133.626 15.1067 -174.537 GPRESSURE: 46217000 -95.5137 81.8501 -66.4561 266.302 52.4583 -4.84839 49.2696 -34.1848 -245.832 PRESSAVG: 46217000 -47.5854 -7.1103 -74.4563 -7.1103 40.2117 12.037 -74.4563 12.037 -40.2706 GPRESSAVG: 46217000 -46.6201 -9.09688 -74.03 -5.35585 38.7696 13.8625 -75.6893 12.6734 -40.6417 TIMING: 46217000 CPU: 69834.9, 0.00935127/step Wall: 69834.9, 0.00935127/step, 9.82663 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46217000 1885.6888 10369.6771 6906.0957 109.9556 -81356.4536 538.7631 0.0000 0.0000 24426.6196 -37119.6538 310.4167 -61546.2734 -36938.2953 309.3511 -139.9761 -96.2958 350905.5451 -15.8814 -16.1640 PRESSURE: 46217500 -541.778 -226.537 113.465 -226.537 -684.537 -69.4466 113.465 -69.4466 122.19 GPRESSURE: 46217500 -507.679 -374.201 43.8525 -297.625 -716.404 -250.523 50.2953 58.161 164.66 PRESSAVG: 46217500 -8.20372 3.68596 -98.8489 3.68596 -25.4433 -19.4347 -98.8489 -19.4347 -23.0502 GPRESSAVG: 46217500 -9.79297 4.54829 -100.261 6.72794 -26.7676 -20.6686 -96.5729 -21.1938 -23.0461 TIMING: 46217500 CPU: 69839.6, 0.00926502/step Wall: 69839.6, 0.00926502/step, 9.7347 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46217500 1917.6588 10451.3272 6888.1496 91.1243 -81409.5908 495.4641 0.0000 0.0000 24598.3591 -36967.5076 312.5991 -61565.8667 -36780.5273 310.8219 -368.0414 -353.1410 350064.8510 -18.8991 -19.8689 PRESSURE: 46218000 -79.2649 143.511 -88.5933 143.511 -243.679 9.52262 -88.5933 9.52262 -237.344 GPRESSURE: 46218000 -44.9361 184.169 -48.5699 -20.043 -163.185 -14.3002 46.1014 151.077 -334.077 PRESSAVG: 46218000 85.2846 69.1771 -21.747 69.1771 -22.4247 -28.3461 -21.747 -28.3461 0.765911 GPRESSAVG: 46218000 83.3379 69.4943 -21.0838 66.2502 -22.7778 -26.0793 -19.9485 -28.0209 1.06151 TIMING: 46218000 CPU: 69844.2, 0.00928677/step Wall: 69844.2, 0.00928677/step, 9.75626 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46218000 1877.0268 10404.7914 6929.0513 95.2052 -81600.7853 555.2921 0.0000 0.0000 24484.6070 -37254.8115 311.1536 -61739.4184 -37066.3293 310.0849 -186.7625 -180.7328 349748.5072 21.2086 20.5405 PRESSURE: 46218500 -92.7691 146.519 -88.2911 146.519 514.705 291.961 -88.2911 291.961 -719.327 GPRESSURE: 46218500 -64.0746 192.491 -49.9309 -19.2683 348.263 257.066 -98.3657 242.406 -486.639 PRESSAVG: 46218500 -15.202 17.954 -10.2613 17.954 12.1579 -43.3662 -10.2613 -43.3662 8.3566 GPRESSAVG: 46218500 -14.3186 18.5624 -9.30722 19.1605 13.0694 -42.6302 -9.97735 -42.54 5.26364 TIMING: 46218500 CPU: 69848.8, 0.00927578/step Wall: 69848.8, 0.00927578/step, 9.74344 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46218500 1945.5562 10424.4433 6891.1177 91.3560 -81650.2392 705.7631 0.0000 0.0000 24431.7313 -37160.2716 310.4816 -61592.0028 -36963.2791 308.9742 -99.1303 -67.4836 350416.8032 1.7709 1.3381 LDB: ============= START OF LOAD BALANCING ============== 69851.3 LDB: ============== END OF LOAD BALANCING =============== 69851.3 LDB: =============== DONE WITH MIGRATION ================ 69851.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69851.7 LDB: Largest compute 3084 load 0.043823 is 13.3% of average load 0.329630 LDB: Average compute 0.011246 is 3.4% of average load 0.329630 LDB: TIME 69851.7 LOAD: AVG 0.32963 MAX 0.357814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69851.7 LOAD: AVG 0.32963 MAX 0.357814 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69851.7 LOAD: AVG 0.32963 MAX 0.347398 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69851.7 LDB: =============== DONE WITH MIGRATION ================ 69851.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46219000 241.259 144.646 -264.35 144.646 278.015 -164.613 -264.35 -164.613 -60.5725 GPRESSURE: 46219000 364.659 158.727 0.672023 25.1381 211.778 76.3218 -374.617 -86.3682 -64.232 PRESSAVG: 46219000 -23.3438 -16.1056 -10.319 -16.1056 18.0339 12.861 -10.319 12.861 4.32472 GPRESSAVG: 46219000 -22.7243 -16.423 -7.93868 -17.2992 16.9057 15.1634 -11.1131 12.633 4.82218 TIMING: 46219000 CPU: 69853.5, 0.00924023/step Wall: 69853.5, 0.00924023/step, 9.70481 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46219000 1892.1954 10670.2429 6975.9471 95.4747 -81379.6601 529.3197 0.0000 0.0000 24396.8119 -36819.6684 310.0379 -61216.4803 -36644.4595 311.2611 152.9006 170.7351 350757.5153 -0.3284 -0.3321 PRESSURE: 46219500 44.6682 -298.564 -247.146 -298.564 -371.39 103.661 -247.146 103.661 198.69 GPRESSURE: 46219500 -39.5988 -94.7813 -208.384 -256.018 -259.821 20.6235 -70.3725 -11.2793 135.554 PRESSAVG: 46219500 30.2363 20.2873 -58.5983 20.2873 25.5204 27.1561 -58.5983 27.1561 27.2336 GPRESSAVG: 46219500 28.7961 21.5795 -58.2777 21.432 25.9712 26.1222 -60.8486 27.8025 26.981 TIMING: 46219500 CPU: 69858.1, 0.00924722/step Wall: 69858.1, 0.00924722/step, 9.71087 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46219500 1915.2324 10532.8543 6902.8339 87.7258 -81492.0753 614.0040 0.0000 0.0000 24439.9450 -36999.4798 310.5860 -61439.4249 -36824.2921 310.3743 -42.6775 -54.6218 350518.6966 27.6634 27.2494 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 187.815 -11.533 -102.105 -11.533 -213.972 -8.26745 -102.105 -8.26745 160.519 GPRESSURE: 46220000 129.594 249.21 -20.2584 -81.7953 -212.714 15.2933 -170.061 -30.246 278.692 PRESSAVG: 46220000 6.12204 24.8997 -58.4362 24.8997 -1.69023 77.9074 -58.4362 77.9074 8.2489 GPRESSAVG: 46220000 5.10125 24.3334 -59.0061 22.725 -2.01187 78.6647 -57.0767 77.0343 7.5004 TIMING: 46220000 CPU: 69862.7, 0.00922302/step Wall: 69862.7, 0.00922302/step, 9.68417 hours remaining, 3926.460938 MB of memory 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 1918.3345 10515.2696 6870.7744 102.8020 -81546.1339 451.5240 0.0000 0.0000 24452.5109 -37234.9183 310.7457 -61687.4293 -37058.6524 309.5830 44.7874 65.1907 348827.1328 4.2269 3.5299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46220000 LDB: ============= START OF LOAD BALANCING ============== 69866.1 LDB: ============== END OF LOAD BALANCING =============== 69866.1 LDB: =============== DONE WITH MIGRATION ================ 69866.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69866.5 LDB: Largest compute 3084 load 0.043741 is 13.2% of average load 0.330248 LDB: Average compute 0.011257 is 3.4% of average load 0.330248 LDB: TIME 69866.5 LOAD: AVG 0.330248 MAX 0.354236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69866.5 LOAD: AVG 0.330248 MAX 0.354236 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69866.5 LOAD: AVG 0.330248 MAX 0.347908 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69866.5 LDB: =============== DONE WITH MIGRATION ================ 69866.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46220500 -267.278 270.753 173.986 270.753 64.9608 -142.852 173.986 -142.852 -176.199 GPRESSURE: 46220500 -157.486 -17.4369 211.966 58.9374 -46.0563 120.909 120.806 -336.033 -187.371 PRESSAVG: 46220500 28.3623 -82.0023 34.5019 -82.0023 -27.6126 46.0665 34.5019 46.0665 25.2137 GPRESSAVG: 46220500 28.1654 -81.4112 33.3034 -84.586 -27.7729 45.7862 33.3649 46.2499 25.0937 TIMING: 46220500 CPU: 69867.4, 0.00936161/step Wall: 69867.4, 0.00936161/step, 9.82839 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46220500 1909.7207 10570.6863 6901.4346 78.4771 -81645.2093 603.9843 0.0000 0.0000 24268.2949 -37312.6114 308.4046 -61580.9063 -37145.4207 309.6248 -126.1720 -130.3045 349954.5389 8.6545 8.4954 PRESSURE: 46221000 11.4844 -308.06 429.113 -308.06 -213.723 116.267 429.113 116.267 337.894 GPRESSURE: 46221000 3.36746 -326.403 301.759 -99.4247 -151.884 148.268 378.521 -98.0001 358.613 PRESSAVG: 46221000 54.6292 -62.4082 -45.5352 -62.4082 4.08745 15.5068 -45.5352 15.5068 -12.3521 GPRESSAVG: 46221000 52.9066 -63.6702 -44.8854 -62.9156 3.96986 14.4236 -45.9555 15.567 -11.5222 TIMING: 46221000 CPU: 69872, 0.00924303/step Wall: 69872, 0.00924303/step, 9.70262 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46221000 1893.3035 10551.1443 6920.4388 93.6379 -81675.6866 641.9507 0.0000 0.0000 24277.6027 -37297.6087 308.5229 -61575.2114 -37117.6836 309.6787 45.2186 70.0321 348633.3733 15.4548 15.1181 PRESSURE: 46221500 -130.24 -12.9275 220.814 -12.9275 -271.765 -186.72 220.814 -186.72 -40.2396 GPRESSURE: 46221500 -59.9075 -68.1988 207.708 -162.956 -171.608 -11.8641 -115.358 -430.181 -114.054 PRESSAVG: 46221500 -62.9081 -59.5587 41.9099 -59.5587 4.75025 80.2723 41.9099 80.2723 -16.9176 GPRESSAVG: 46221500 -61.0025 -58.1345 43.5046 -60.7221 4.65129 81.0135 42.3828 79.0129 -16.9813 TIMING: 46221500 CPU: 69876.6, 0.00920658/step Wall: 69876.6, 0.00920658/step, 9.66307 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46221500 1867.0797 10514.4008 6945.8715 91.6609 -81459.7927 690.7378 0.0000 0.0000 24388.8293 -36961.2127 309.9364 -61350.0420 -36784.0069 309.9272 -147.4148 -115.1898 350316.7765 -25.0252 -24.4442 LDB: ============= START OF LOAD BALANCING ============== 69880.9 LDB: ============== END OF LOAD BALANCING =============== 69880.9 LDB: =============== DONE WITH MIGRATION ================ 69880.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69881.2 LDB: Largest compute 3084 load 0.041945 is 12.8% of average load 0.328714 LDB: Average compute 0.011218 is 3.4% of average load 0.328714 LDB: TIME 69881.2 LOAD: AVG 0.328714 MAX 0.350292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69881.3 LOAD: AVG 0.328714 MAX 0.350292 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69881.3 LOAD: AVG 0.328714 MAX 0.346018 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69881.3 LDB: =============== DONE WITH MIGRATION ================ 69881.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46222000 291.852 -92.655 69.7337 -92.655 -430.43 88.322 69.7337 88.322 117.565 GPRESSURE: 46222000 293.945 -59.3561 96.4669 27.2295 -320.301 150.295 -108.921 78.0879 40.2359 PRESSAVG: 46222000 -43.513 -25.0593 10.0812 -25.0593 27.252 39.8218 10.0812 39.8218 28.9815 GPRESSAVG: 46222000 -43.0702 -25.5116 10.2312 -23.9519 27.6809 40.3921 12.6682 41.7994 29.064 TIMING: 46222000 CPU: 69881.2, 0.00915991/step Wall: 69881.2, 0.00915991/step, 9.61282 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46222000 1869.3341 10510.3015 6928.7696 93.6946 -81246.6437 496.6040 0.0000 0.0000 24263.6445 -37084.2954 308.3456 -61347.9399 -36914.9193 310.3437 -7.0042 4.6265 349945.7128 4.2402 4.5582 PRESSURE: 46222500 -377.335 152.824 -25.9603 152.824 100.556 -121.976 -25.9603 -121.976 -574.795 GPRESSURE: 46222500 -364.719 111.776 21.8723 71.1718 131.738 -231.426 -181.411 17.1753 -573.93 PRESSAVG: 46222500 -90.5258 -39.9472 -30.0139 -39.9472 -20.0505 11.3816 -30.0139 11.3816 9.29583 GPRESSAVG: 46222500 -89.9108 -40.8646 -30.0808 -39.6133 -20.6537 12.5433 -30.3755 14.2255 9.23845 TIMING: 46222500 CPU: 69885.8, 0.00920328/step Wall: 69885.8, 0.00920327/step, 9.65705 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46222500 1887.7471 10425.2089 6943.6786 96.5370 -81664.3816 728.9310 0.0000 0.0000 24380.9653 -37201.3135 309.8365 -61582.2788 -37024.2547 309.5795 -283.8581 -268.9701 350395.1216 -33.7601 -33.7754 PRESSURE: 46223000 -393.499 72.9657 70.9872 72.9657 468.168 -225.193 70.9872 -225.192 -77.0628 GPRESSURE: 46223000 -247.099 -59.5245 -26.7883 189.791 309.867 -187.621 -159.288 -151.275 -58.2271 PRESSAVG: 46223000 -37.2265 -13.3617 -38.1796 -13.3617 46.4292 -20.2742 -38.1796 -20.2742 -6.83289 GPRESSAVG: 46223000 -37.5707 -12.0334 -41.1496 -14.6953 44.6747 -19.199 -35.8553 -19.8792 -6.40344 TIMING: 46223000 CPU: 69890.4, 0.00921921/step Wall: 69890.4, 0.00921921/step, 9.67249 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46223000 1946.2493 10514.0412 6893.5223 81.0127 -81522.5349 617.9239 0.0000 0.0000 24360.4630 -37109.3226 309.5759 -61469.7856 -36936.6276 310.5747 -0.7978 1.5134 350584.2035 0.7900 0.2335 LDB: ============= START OF LOAD BALANCING ============== 69895.6 LDB: ============== END OF LOAD BALANCING =============== 69895.6 LDB: =============== DONE WITH MIGRATION ================ 69895.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69896 LDB: Largest compute 3084 load 0.041350 is 12.6% of average load 0.329295 LDB: Average compute 0.011204 is 3.4% of average load 0.329295 LDB: TIME 69896 LOAD: AVG 0.329295 MAX 0.350237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69896 LOAD: AVG 0.329295 MAX 0.350237 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69896 LOAD: AVG 0.329295 MAX 0.346992 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69896 LDB: =============== DONE WITH MIGRATION ================ 69896 Info: useSync: 1 useProxySync: 0 PRESSURE: 46223500 -366.011 121.177 350.972 121.177 239.837 -324.469 350.972 -324.469 -686.343 GPRESSURE: 46223500 -366.4 -9.90784 305.765 176.878 248.589 -307.23 234.984 -165.084 -577.486 PRESSAVG: 46223500 -55.0055 -49.0106 -6.40465 -49.0106 8.87158 89.2553 -6.40465 89.2553 -14.417 GPRESSAVG: 46223500 -54.4303 -48.6356 -5.61945 -48.7925 9.58665 88.064 -8.04579 88.77 -15.1178 TIMING: 46223500 CPU: 69895, 0.00928733/step Wall: 69895, 0.00928733/step, 9.74267 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46223500 1932.4393 10428.1802 6909.5629 88.2808 -81433.2090 580.5445 0.0000 0.0000 24195.1703 -37299.0310 307.4754 -61494.2013 -37122.1187 308.7293 -270.8389 -231.7659 351923.7938 -20.1836 -19.9871 PRESSURE: 46224000 420.814 -172.226 -159.803 -172.226 92.5843 -7.79282 -159.803 -7.79282 821.345 GPRESSURE: 46224000 286.574 -319.959 -18.9144 -177.124 122.395 -142.107 -84.5299 -164.802 948.699 PRESSAVG: 46224000 -16.1792 -66.7982 -40.88 -66.7982 23.4124 106.94 -40.88 106.94 12.1807 GPRESSAVG: 46224000 -16.1783 -66.0763 -39.5403 -68.9636 23.2313 106.662 -39.6207 108.369 10.4859 TIMING: 46224000 CPU: 69899.6, 0.00922216/step Wall: 69899.6, 0.00922216/step, 9.67302 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46224000 1869.6312 10431.5183 6920.6690 88.9237 -81857.0092 1012.8234 0.0000 0.0000 24354.6010 -37178.8425 309.5014 -61533.4435 -37002.9844 310.0993 444.9145 452.5559 351091.8335 6.4713 5.8463 PRESSURE: 46224500 -207.241 -320.804 41.7786 -320.804 500.943 75.8834 41.7786 75.8834 -381.426 GPRESSURE: 46224500 -148.978 -160.008 136.811 -143.916 503.351 177.057 -78.6532 144.689 -380.728 PRESSAVG: 46224500 -11.2783 -15.5459 -57.641 -15.5459 -16.9849 83.2148 -57.641 83.2148 -17.8552 GPRESSAVG: 46224500 -13.8532 -16.5926 -57.5517 -14.5812 -17.154 83.3283 -56.5553 83.564 -19.0247 TIMING: 46224500 CPU: 69904.2, 0.00919155/step Wall: 69904.2, 0.00919155/step, 9.63964 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46224500 1855.9840 10507.3010 6900.0540 101.4990 -81487.4972 660.3249 0.0000 0.0000 24180.5659 -37281.7683 307.2898 -61462.3342 -37103.5111 308.4750 -29.2413 -8.7852 350781.6424 -15.3728 -16.6773 LDB: ============= START OF LOAD BALANCING ============== 69910.4 LDB: ============== END OF LOAD BALANCING =============== 69910.4 LDB: =============== DONE WITH MIGRATION ================ 69910.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69910.8 LDB: Largest compute 3084 load 0.041873 is 12.8% of average load 0.328244 LDB: Average compute 0.011221 is 3.4% of average load 0.328244 LDB: TIME 69910.8 LOAD: AVG 0.328244 MAX 0.355348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69910.8 LOAD: AVG 0.328244 MAX 0.355348 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69910.8 LOAD: AVG 0.328244 MAX 0.345539 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69910.8 LDB: =============== DONE WITH MIGRATION ================ 69910.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46225000 WRITING COORDINATES TO RESTART FILE AT STEP 46225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46225000 -313.285 75.1296 294.141 75.1296 -208.991 -119.786 294.141 -119.786 591.617 GPRESSURE: 46225000 -193.378 -19.4443 192.867 52.0067 -255.909 -170.119 238.636 -112.239 565.046 PRESSAVG: 46225000 31.9733 15.114 -44.9537 15.114 -66.225 21.8452 -44.9537 21.8452 16.5341 GPRESSAVG: 46225000 32.7773 15.1307 -44.614 14.6973 -66.9787 20.2391 -45.3082 22.133 17.2338 TIMING: 46225000 CPU: 69908.9, 0.00928279/step Wall: 69908.9, 0.00928279/step, 9.73403 hours remaining, 3926.460938 MB of memory 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 1918.6371 10539.3529 6867.7423 90.2667 -81311.2620 618.4640 0.0000 0.0000 24381.8840 -36894.9150 309.8482 -61276.7990 -36716.8624 309.4779 23.1137 38.5865 350182.4871 -5.9058 -5.6559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46225000 PRESSURE: 46225500 240.89 -143.652 -79.6853 -143.652 -396.354 -129.722 -79.6853 -129.722 -571.255 GPRESSURE: 46225500 244.087 -45.1641 10.8873 -100.221 -369.049 -108.577 -121.609 -145.324 -496.719 PRESSAVG: 46225500 57.6738 -11.0095 23.566 -11.0095 -11.3691 -6.68736 23.566 -6.68736 -11.344 GPRESSAVG: 46225500 57.9576 -8.83439 24.1487 -10.5339 -12.4224 -6.1423 23.5022 -6.26514 -8.70565 TIMING: 46225500 CPU: 69913.5, 0.00923301/step Wall: 69913.5, 0.00923301/step, 9.68055 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46225500 1887.8351 10532.8705 6885.4702 92.9118 -81044.8604 502.8538 0.0000 0.0000 24321.8831 -36821.0359 309.0857 -61142.9191 -36655.0390 310.9749 -242.2396 -207.2272 350604.2351 11.6536 12.2765 PRESSURE: 46226000 212.24 -289.591 39.0247 -289.591 322.741 30.8132 39.0247 30.8132 -1088.78 GPRESSURE: 46226000 211.737 -224.001 71.644 -302.635 149.168 -154.936 19.7649 16.0276 -862.744 PRESSAVG: 46226000 24.2271 -9.96501 12.1392 -9.96501 -49.4413 -20.1146 12.1392 -20.1146 -5.83562 GPRESSAVG: 46226000 25.2692 -8.94933 12.5732 -12.044 -49.5375 -17.6808 8.60054 -19.4515 -7.11395 TIMING: 46226000 CPU: 69918.1, 0.00921829/step Wall: 69918.1, 0.00921829/step, 9.66384 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46226000 1911.8488 10574.3606 6872.5715 100.3072 -81227.6799 630.9614 0.0000 0.0000 24361.5120 -36776.1184 309.5893 -61137.6304 -36596.3962 310.9828 -184.5998 -167.2795 352418.4116 -10.3499 -10.4607 PRESSURE: 46226500 247.283 139.238 -202.223 139.238 -367.364 -350.37 -202.223 -350.37 -191.454 GPRESSURE: 46226500 204.307 220.745 -139.237 85.7402 -333.683 -462.26 -127.563 -301.636 -160.235 PRESSAVG: 46226500 -22.1992 -35.9637 -5.63244 -35.9637 30.2477 -9.61465 -5.63244 -9.61465 -3.92165 GPRESSAVG: 46226500 -20.4671 -35.4182 -5.54308 -34.3734 29.422 -11.8245 -4.74329 -8.25946 -2.9078 TIMING: 46226500 CPU: 69922.7, 0.0091977/step Wall: 69922.7, 0.0091977/step, 9.64097 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46226500 1966.1151 10438.0174 6852.2442 97.2724 -81093.7829 583.6975 0.0000 0.0000 24193.8319 -36962.6043 307.4584 -61156.4362 -36800.5749 310.3379 -103.8450 -96.5372 350828.3176 1.3756 2.0157 LDB: ============= START OF LOAD BALANCING ============== 69925.2 LDB: ============== END OF LOAD BALANCING =============== 69925.2 LDB: =============== DONE WITH MIGRATION ================ 69925.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69925.5 LDB: Largest compute 3084 load 0.044111 is 13.4% of average load 0.329374 LDB: Average compute 0.011230 is 3.4% of average load 0.329374 LDB: TIME 69925.5 LOAD: AVG 0.329374 MAX 0.354613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69925.5 LOAD: AVG 0.329374 MAX 0.354613 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69925.5 LOAD: AVG 0.329374 MAX 0.347219 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69925.5 LDB: =============== DONE WITH MIGRATION ================ 69925.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46227000 581.634 -243.757 -59.8292 -243.757 -296.881 -275.364 -59.8292 -275.364 355.097 GPRESSURE: 46227000 696.064 -407.063 -96.175 -154.279 -271.422 -167.861 -54.5779 -296.021 298.906 PRESSAVG: 46227000 48.9332 -51.9277 -19.3925 -51.9277 -60.2911 -46.5837 -19.3925 -46.5837 -14.8722 GPRESSAVG: 46227000 48.4603 -53.7744 -19.8825 -51.2587 -60.0508 -46.1696 -17.4099 -49.867 -13.6422 TIMING: 46227000 CPU: 69927.3, 0.00927907/step Wall: 69927.3, 0.00927907/step, 9.72498 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46227000 1910.1799 10483.8012 6893.4037 87.9953 -81490.2602 658.9411 0.0000 0.0000 24278.2875 -37177.6516 308.5316 -61455.9391 -37015.4017 309.6212 213.2831 241.1824 350189.3601 -8.7433 -8.4109 PRESSURE: 46227500 -135.566 176.813 -0.809318 176.813 223.884 253.658 -0.809317 253.658 161.845 GPRESSURE: 46227500 -64.5416 298.031 -42.7561 -43.9236 182.825 282.99 8.31648 270.577 172.265 PRESSAVG: 46227500 -49.1526 -81.1586 -12.2117 -81.1586 25.912 -12.2334 -12.2117 -12.2334 -24.5371 GPRESSAVG: 46227500 -48.501 -80.4461 -11.7589 -79.7864 26.2165 -14.4195 -12.9845 -10.6038 -22.8784 TIMING: 46227500 CPU: 69932, 0.00929075/step Wall: 69932, 0.00929075/step, 9.73593 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46227500 1912.0074 10480.6023 6908.3381 100.7588 -81142.9868 554.4290 0.0000 0.0000 24412.9106 -36773.9405 310.2424 -61186.8511 -36605.3606 309.8451 83.3876 96.8496 351784.7070 -15.9259 -15.0543 PRESSURE: 46228000 388.287 150.95 -237.737 150.95 65.7776 252.453 -237.737 252.453 452.839 GPRESSURE: 46228000 326.626 68.8168 -361.797 20.0209 82.0315 267.821 -0.0265964 10.1101 523.151 PRESSAVG: 46228000 10.6969 -4.84173 -54.6574 -4.84173 -0.296531 -17.6988 -54.6574 -17.6988 -6.93868 GPRESSAVG: 46228000 10.5971 -4.61729 -53.869 -5.80403 -1.1963 -18.1586 -54.0216 -18.7946 -6.81982 TIMING: 46228000 CPU: 69936.6, 0.00929505/step Wall: 69936.6, 0.00929505/step, 9.73915 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46228000 1949.3730 10367.7161 6877.2769 82.9792 -81463.3127 902.0619 0.0000 0.0000 24357.1147 -36926.7909 309.5334 -61283.9055 -36755.8426 310.4166 302.3012 310.6029 351051.6753 1.1539 0.8603 LDB: ============= START OF LOAD BALANCING ============== 69940 LDB: ============== END OF LOAD BALANCING =============== 69940 LDB: =============== DONE WITH MIGRATION ================ 69940 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69940.4 LDB: Largest compute 3083 load 0.046134 is 14.1% of average load 0.327823 LDB: Average compute 0.011187 is 3.4% of average load 0.327823 LDB: TIME 69940.4 LOAD: AVG 0.327823 MAX 0.353058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69940.4 LOAD: AVG 0.327823 MAX 0.353058 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69940.4 LOAD: AVG 0.327823 MAX 0.345433 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69940.4 LDB: =============== DONE WITH MIGRATION ================ 69940.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46228500 397.799 -115.867 -18.8278 -115.867 64.5478 122.496 -18.8278 122.496 69.076 GPRESSURE: 46228500 459.739 -31.0309 -24.4028 -180.626 216.061 147.955 -24.9619 252.734 -103.789 PRESSAVG: 46228500 31.9575 -27.4482 66.9371 -27.4482 17.5963 30.4579 66.9371 30.4579 20.3714 GPRESSAVG: 46228500 31.9289 -27.9382 66.5393 -24.5482 17.2165 29.7007 65.3573 29.2678 19.3461 TIMING: 46228500 CPU: 69941.3, 0.00930323/step Wall: 69941.3, 0.00930323/step, 9.74642 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46228500 1897.0834 10314.8721 6895.4596 99.9564 -81374.5148 659.4932 0.0000 0.0000 24341.5255 -37166.1246 309.3353 -61507.6501 -36991.8484 309.4475 177.1409 190.6703 350693.1281 23.3084 22.8305 PRESSURE: 46229000 -61.9449 93.3635 153.934 93.3635 -234.703 -305.967 153.934 -305.967 -144.772 GPRESSURE: 46229000 -98.6685 175.911 196.991 -134.914 -135.288 -409.038 141.486 -142.087 -145.611 PRESSAVG: 46229000 -57.1327 -3.83495 6.58222 -3.83495 58.2941 4.44434 6.58222 4.44434 24.1701 GPRESSAVG: 46229000 -58.7562 -4.08469 8.44322 -4.65828 59.7147 4.07599 8.43752 6.61773 24.799 TIMING: 46229000 CPU: 69945.9, 0.00924795/step Wall: 69945.9, 0.00924795/step, 9.68723 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46229000 1909.4059 10500.0125 6925.3029 102.8911 -81217.4475 398.9743 0.0000 0.0000 24521.2562 -36859.6046 311.6193 -61380.8608 -36680.2084 310.6977 -147.1399 -126.5225 349556.9660 8.4438 8.5858 PRESSURE: 46229500 198.42 263.102 110.476 263.102 368.16 290.124 110.476 290.124 217.137 GPRESSURE: 46229500 215.322 272.193 261.067 115.066 323.622 280.3 26.5332 31.2597 339.108 PRESSAVG: 46229500 -27.4745 -7.57817 19.423 -7.57817 61.37 48.8972 19.423 48.8972 -3.77663 GPRESSAVG: 46229500 -28.8749 -6.02907 18.1479 -7.44774 61.381 49.5198 18.1125 45.1193 -2.72353 TIMING: 46229500 CPU: 69950.6, 0.00930205/step Wall: 69950.6, 0.00930205/step, 9.7426 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46229500 1898.3631 10364.0137 6932.6200 91.0703 -81323.1239 536.1419 0.0000 0.0000 24280.3056 -37220.6092 308.5573 -61500.9148 -37039.0356 310.1090 261.2391 292.6841 349373.9099 10.0396 9.9275 LDB: ============= START OF LOAD BALANCING ============== 69954.9 LDB: ============== END OF LOAD BALANCING =============== 69954.9 LDB: =============== DONE WITH MIGRATION ================ 69954.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69955.3 LDB: Largest compute 3084 load 0.045867 is 14.0% of average load 0.328732 LDB: Average compute 0.011233 is 3.4% of average load 0.328732 LDB: TIME 69955.3 LOAD: AVG 0.328732 MAX 0.35467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69955.3 LOAD: AVG 0.328732 MAX 0.35467 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69955.3 LOAD: AVG 0.328732 MAX 0.346316 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69955.3 LDB: =============== DONE WITH MIGRATION ================ 69955.3 Info: useSync: 1 useProxySync: 0 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 -820.851 -158.436 255.355 -158.436 -360.855 79.2356 255.355 79.2356 -68.6802 GPRESSURE: 46230000 -691.101 -306.685 385.22 -360.152 -443.491 78.0944 356.173 60.6782 -9.38599 PRESSAVG: 46230000 -119.724 54.6838 9.77677 54.6838 97.3429 21.2812 9.77677 21.2812 3.82332 GPRESSAVG: 46230000 -118.115 54.9114 8.2861 52.551 96.6866 22.2513 9.03381 22.364 3.42529 TIMING: 46230000 CPU: 69955.2, 0.0093393/step Wall: 69955.2, 0.0093393/step, 9.78032 hours remaining, 3926.460938 MB of memory 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 1875.2785 10432.4037 6881.6935 87.1823 -81189.6589 195.1142 0.0000 0.0000 24276.9404 -37441.0462 308.5145 -61717.9867 -37265.7543 307.8978 -416.7955 -381.3260 349129.5878 -6.1858 -6.0010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46230000 PRESSURE: 46230500 115.784 106.271 -24.7011 106.271 114.963 176.518 -24.7011 176.518 -82.1244 GPRESSURE: 46230500 207.901 186.828 -66.059 -78.7676 107.104 280.297 11.7908 -1.83703 -94.6316 PRESSAVG: 46230500 -47.8287 -38.8403 -25.6279 -38.8403 48.5417 -71.0002 -25.6279 -71.0002 6.8504 GPRESSAVG: 46230500 -48.5691 -38.9288 -25.3717 -39.7577 50.1715 -73.112 -27.2584 -71.0391 6.77099 TIMING: 46230500 CPU: 69959.9, 0.00929556/step Wall: 69959.9, 0.00929556/step, 9.73322 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46230500 1923.0171 10455.0489 6904.9614 88.9977 -81758.4127 721.0160 0.0000 0.0000 24065.8841 -37599.4875 305.8324 -61665.3715 -37421.1042 308.3825 49.5409 73.4578 349504.5764 2.5211 2.7912 PRESSURE: 46231000 -157.813 -31.5185 16.6868 -31.5185 143.711 302.208 16.6868 302.208 -495.525 GPRESSURE: 46231000 -95.1161 165.509 -104.556 -15.7497 63.281 358.956 -173.429 130.671 -445.841 PRESSAVG: 46231000 -47.6552 4.98961 -13.085 4.98961 77.435 16.802 -13.085 16.802 4.16295 GPRESSAVG: 46231000 -47.2312 4.52879 -13.9133 4.68778 76.4814 16.6505 -12.9041 16.5648 3.43845 TIMING: 46231000 CPU: 69964.5, 0.00930833/step Wall: 69964.5, 0.00930833/step, 9.7453 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46231000 1904.8812 10405.6645 6934.3870 93.7426 -81482.8619 576.6785 0.0000 0.0000 24234.4658 -37333.0423 307.9747 -61567.5081 -37164.2632 307.9387 -169.8759 -159.2254 349761.3202 11.3142 10.8962 LDB: ============= START OF LOAD BALANCING ============== 69969.8 LDB: ============== END OF LOAD BALANCING =============== 69969.8 LDB: =============== DONE WITH MIGRATION ================ 69969.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69970.2 LDB: Largest compute 3083 load 0.043405 is 13.2% of average load 0.328849 LDB: Average compute 0.011225 is 3.4% of average load 0.328849 LDB: TIME 69970.2 LOAD: AVG 0.328849 MAX 0.354984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69970.2 LOAD: AVG 0.328849 MAX 0.354984 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69970.2 LOAD: AVG 0.328849 MAX 0.346189 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69970.2 LDB: =============== DONE WITH MIGRATION ================ 69970.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46231500 63.4771 43.6798 -56.5013 43.6798 85.9831 146.353 -56.5013 146.353 169.584 GPRESSURE: 46231500 53.6896 -11.12 -280.932 -23.6382 199.573 171.329 -125.493 84.2041 87.3606 PRESSAVG: 46231500 -36.5176 -38.3134 -39.6908 -38.3134 8.50345 28.2918 -39.6908 28.2918 5.0762 GPRESSAVG: 46231500 -36.6987 -35.3217 -38.5354 -39.4138 9.03818 28.494 -39.6713 28.1691 5.85653 TIMING: 46231500 CPU: 69969.2, 0.00933983/step Wall: 69969.2, 0.00933983/step, 9.77699 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46231500 1899.2844 10470.8862 6942.5793 91.5171 -81243.3711 595.6942 0.0000 0.0000 24127.8206 -37115.5893 306.6195 -61243.4099 -36934.2861 307.9769 106.3481 113.5410 350546.9413 -7.6460 -7.2680 PRESSURE: 46232000 -334.366 -108.458 527.75 -108.458 -2.98942 314.468 527.75 314.468 242.89 GPRESSURE: 46232000 -296.628 -190.89 648.975 -82.3726 42.4941 309.162 326.16 402.003 277.368 PRESSAVG: 46232000 -100.467 -44.4492 19.4286 -44.4492 49.586 -2.73411 19.4286 -2.73411 -11.9086 GPRESSAVG: 46232000 -99.1606 -43.5429 21.0571 -43.7068 49.8375 -1.93902 18.3875 -3.85643 -11.7852 TIMING: 46232000 CPU: 69973.8, 0.0092297/step Wall: 69973.8, 0.0092297/step, 9.66042 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46232000 1871.8271 10559.8943 7007.9257 105.7039 -81761.8967 821.6847 0.0000 0.0000 24325.3696 -37069.4915 309.1300 -61394.8611 -36895.8263 309.7492 -31.4886 7.7450 350462.3116 -20.9297 -20.3694 PRESSURE: 46232500 -291.591 176.906 -142.205 176.906 -120.666 74.6982 -142.205 74.6982 297.337 GPRESSURE: 46232500 -108.39 87.8446 -75.5152 92.0938 -164.171 17.501 -181.783 -88.6032 207.905 PRESSAVG: 46232500 52.9583 -40.8528 -6.20681 -40.8528 55.0122 -18.9657 -6.20681 -18.9657 14.9119 GPRESSAVG: 46232500 53.2472 -43.8208 -7.27793 -38.5686 56.7153 -19.4652 -4.12514 -19.9861 15.5207 TIMING: 46232500 CPU: 69978.5, 0.00928913/step Wall: 69978.5, 0.00928913/step, 9.72133 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46232500 1926.3476 10458.3885 6917.4832 98.5800 -81475.8092 672.3367 0.0000 0.0000 24397.9129 -37004.7602 310.0519 -61402.6732 -36825.3627 309.6769 -38.3066 -21.5523 350545.0366 40.9608 41.8277 LDB: ============= START OF LOAD BALANCING ============== 69984.6 LDB: ============== END OF LOAD BALANCING =============== 69984.6 LDB: =============== DONE WITH MIGRATION ================ 69984.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69985 LDB: Largest compute 3083 load 0.045275 is 13.8% of average load 0.328053 LDB: Average compute 0.011209 is 3.4% of average load 0.328053 LDB: TIME 69985 LOAD: AVG 0.328053 MAX 0.358976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69985 LOAD: AVG 0.328053 MAX 0.358976 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69985 LOAD: AVG 0.328053 MAX 0.344362 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69985 LDB: =============== DONE WITH MIGRATION ================ 69985 Info: useSync: 1 useProxySync: 0 PRESSURE: 46233000 60.2172 35.9745 -127.57 35.9745 -157.421 -161.134 -127.57 -161.134 -233.877 GPRESSURE: 46233000 127.09 179.471 -119.333 -239.176 -95.5044 -120.915 -65.5054 -74.5641 -338.024 PRESSAVG: 46233000 -38.7912 -69.2473 45.4642 -69.2473 14.9342 -3.66398 45.4642 -3.66398 0.786329 GPRESSAVG: 46233000 -39.8281 -69.5124 46.881 -70.3295 17.3244 -3.43583 44.9865 -2.61951 1.01196 TIMING: 46233000 CPU: 69983.1, 0.00929104/step Wall: 69983.1, 0.00929104/step, 9.72204 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46233000 1899.6656 10401.2037 6952.7989 84.5442 -81081.4994 518.2771 0.0000 0.0000 24517.4606 -36707.5493 311.5711 -61225.0099 -36516.5965 310.9895 -110.3602 -102.1461 351698.1005 -7.6902 -7.1639 PRESSURE: 46233500 213.474 -56.1192 44.5895 -56.1192 -197.367 105.873 44.5895 105.873 -212.606 GPRESSURE: 46233500 280.422 57.478 144.819 13.9842 -225.085 31.8293 19.502 95.7318 -213.383 PRESSAVG: 46233500 19.1305 -46.1561 26.6327 -46.1561 -13.3917 -20.2803 26.6327 -20.2803 -11.0341 GPRESSAVG: 46233500 19.0009 -45.381 25.6331 -49.542 -14.4781 -22.2627 28.393 -18.7444 -9.13504 TIMING: 46233500 CPU: 69987.7, 0.00919374/step Wall: 69987.7, 0.00919374/step, 9.61895 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46233500 1948.9713 10578.6875 6971.5774 95.2067 -81423.1463 541.4764 0.0000 0.0000 24590.1847 -36697.0422 312.4953 -61287.2269 -36525.1496 311.6291 -65.4994 -52.6819 351649.5410 -1.7651 -1.5374 PRESSURE: 46234000 -169.516 -352.196 248.598 -352.196 -71.2877 -15.4422 248.598 -15.4422 -463.868 GPRESSURE: 46234000 -181.704 -450.64 331.41 -167.096 -16.3519 -106.855 192.054 141.869 -465.71 PRESSAVG: 46234000 28.9284 -44.6528 20.3087 -44.6528 -29.7943 1.11075 20.3087 1.11075 8.57794 GPRESSAVG: 46234000 29.6339 -44.1303 22.5045 -45.593 -29.9748 1.59315 18.7462 1.39348 7.04339 TIMING: 46234000 CPU: 69992.3, 0.00923227/step Wall: 69992.3, 0.00923227/step, 9.65798 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46234000 1902.5093 10621.0894 6884.2919 84.0283 -81537.2774 573.8500 0.0000 0.0000 24349.1167 -37122.3917 309.4317 -61471.5084 -36943.3533 310.7098 -234.8903 -221.2555 349403.3869 2.5707 2.2341 PRESSURE: 46234500 -202.718 -228.229 114.088 -228.229 173.08 324.455 114.088 324.455 -953.511 GPRESSURE: 46234500 -138.918 -276.221 187.708 -166.645 15.8645 403.544 35.6572 134.444 -778.554 PRESSAVG: 46234500 22.5175 -1.85016 -48.495 -1.85016 28.5689 16.1784 -48.495 16.1784 -19.8613 GPRESSAVG: 46234500 24.3517 -1.16496 -49.778 -2.52053 27.7348 16.0559 -49.3918 15.4051 -20.0588 TIMING: 46234500 CPU: 69997, 0.00927793/step Wall: 69997, 0.00927793/step, 9.70446 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46234500 1887.9999 10490.2888 6918.6980 81.1901 -81507.3133 567.2726 0.0000 0.0000 24474.9438 -37086.9202 311.0308 -61561.8640 -36904.9723 310.0865 -327.7164 -300.5357 350647.8511 10.4084 10.6759 LDB: ============= START OF LOAD BALANCING ============== 69999.4 LDB: ============== END OF LOAD BALANCING =============== 69999.4 LDB: =============== DONE WITH MIGRATION ================ 69999.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69999.8 LDB: Largest compute 3083 load 0.047159 is 14.3% of average load 0.329031 LDB: Average compute 0.011212 is 3.4% of average load 0.329031 LDB: TIME 69999.8 LOAD: AVG 0.329031 MAX 0.364109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 69999.8 LOAD: AVG 0.329031 MAX 0.364109 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 69999.8 LOAD: AVG 0.329031 MAX 0.346785 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 69999.8 LDB: =============== DONE WITH MIGRATION ================ 69999.8 Info: useSync: 1 useProxySync: 0 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 -169.361 110.959 29.0523 110.959 68.2746 245.511 29.0523 245.511 -208.558 GPRESSURE: 46235000 -116.113 44.479 39.9083 175.903 43.7213 317.324 136.96 67.8011 -159.217 PRESSAVG: 46235000 -43.6902 -12.352 -13.2656 -12.352 -1.73727 -18.5148 -13.2656 -18.5148 -7.22195 GPRESSAVG: 46235000 -43.2282 -12.2046 -13.1091 -12.7578 -0.0498335 -15.7586 -14.0092 -18.5319 -8.57932 TIMING: 46235000 CPU: 70001.6, 0.00931792/step Wall: 70001.6, 0.00931792/step, 9.74499 hours remaining, 3926.460938 MB of memory 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 1924.8450 10381.8157 6868.8573 84.1932 -82014.0327 902.9042 0.0000 0.0000 24483.0986 -37368.3187 311.1344 -61851.4174 -37190.6385 309.4245 -103.2149 -77.2031 349523.0196 -17.5498 -17.2858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46235000 PRESSURE: 46235500 -502.59 -245.179 -13.5139 -245.179 -397.041 221.412 -13.5139 221.412 80.5331 GPRESSURE: 46235500 -473.14 -310.413 -139.796 -176.804 -277.282 147.074 -47.3598 39.1222 0.725522 PRESSAVG: 46235500 11.2408 -107.742 -61.2319 -107.742 2.57944 23.2452 -61.2319 23.2452 13.4776 GPRESSAVG: 46235500 11.9437 -108.833 -63.4268 -108.012 3.37849 23.1663 -61.5701 22.765 14.2091 TIMING: 46235500 CPU: 70006.3, 0.00926707/step Wall: 70006.3, 0.00926707/step, 9.69053 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46235500 1900.3904 10461.8129 6894.3986 96.0053 -81615.5717 622.2069 0.0000 0.0000 24418.8421 -37221.9154 310.3178 -61640.7576 -37033.8792 309.2618 -273.0329 -249.8990 350037.5629 9.0993 9.8438 PRESSURE: 46236000 338.206 21.7019 -36.1847 21.7019 235.311 -207.425 -36.1847 -207.425 323.618 GPRESSURE: 46236000 413.173 6.53862 -113.697 -93.8856 346.211 -307.815 -192.113 -322.99 217.36 PRESSAVG: 46236000 -86.0461 -75.5204 -13.3104 -75.5204 81.9828 -13.1107 -13.3104 -13.1107 -7.19956 GPRESSAVG: 46236000 -86.8502 -73.9647 -12.6198 -76.2221 80.4232 -14.3001 -13.9127 -12.0264 -5.33522 TIMING: 46236000 CPU: 70010.9, 0.00925212/step Wall: 70010.9, 0.00925212/step, 9.67361 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46236000 1926.6583 10466.2134 6872.4894 115.7293 -81470.3902 587.4198 0.0000 0.0000 24329.0655 -37172.8145 309.1769 -61501.8800 -36988.1365 309.9205 299.0451 325.5811 349204.1530 -3.7543 -3.9207 LDB: ============= START OF LOAD BALANCING ============== 70014.3 LDB: ============== END OF LOAD BALANCING =============== 70014.3 LDB: =============== DONE WITH MIGRATION ================ 70014.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70014.6 LDB: Largest compute 3084 load 0.043940 is 13.3% of average load 0.329261 LDB: Average compute 0.011217 is 3.4% of average load 0.329261 LDB: TIME 70014.6 LOAD: AVG 0.329261 MAX 0.353909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70014.6 LOAD: AVG 0.329261 MAX 0.353909 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70014.6 LOAD: AVG 0.329261 MAX 0.34712 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70014.6 LDB: =============== DONE WITH MIGRATION ================ 70014.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46236500 467.951 -457.451 220.845 -457.451 38.123 185.265 220.845 185.265 -405.248 GPRESSURE: 46236500 309.121 -348.887 290.955 -572.117 213.796 247.977 230.616 8.76845 -431.372 PRESSAVG: 46236500 -53.3804 -124.946 29.7431 -124.946 102.384 22.6301 29.7431 22.6301 15.0744 GPRESSAVG: 46236500 -55.7646 -123.694 30.6504 -124.704 103.291 22.6076 27.6852 21.7447 13.7931 TIMING: 46236500 CPU: 70015.5, 0.00926539/step Wall: 70015.5, 0.00926539/step, 9.6862 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46236500 1897.2373 10363.5393 6901.0528 100.3403 -81551.0207 683.4569 0.0000 0.0000 24472.1579 -37133.2362 310.9954 -61605.3942 -36952.0147 310.0217 33.6088 30.5149 350620.3612 21.3594 20.4398 PRESSURE: 46237000 -187.911 -155.707 -117.728 -155.707 54.8085 212.494 -117.728 212.494 338.095 GPRESSURE: 46237000 -117.377 -24.9708 -101.221 -253.546 132.251 134.402 -287.473 93.784 247.753 PRESSAVG: 46237000 -0.787323 -82.185 7.41254 -82.185 41.7818 -7.48271 7.41254 -7.48271 0.375154 GPRESSAVG: 46237000 -1.04999 -83.5876 5.78024 -82.5237 42.2905 -6.26132 7.29146 -7.58105 0.0726276 TIMING: 46237000 CPU: 70020.2, 0.009281/step Wall: 70020.2, 0.009281/step, 9.70123 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46237000 1913.5924 10422.6322 6832.3361 88.9313 -81567.0987 595.8341 0.0000 0.0000 24330.0065 -37383.7661 309.1889 -61713.7726 -37206.7963 309.0418 68.3309 87.5425 351127.3475 13.7899 13.7710 PRESSURE: 46237500 -296.344 39.4803 416.924 39.4803 -226.25 -64.333 416.924 -64.333 -432.217 GPRESSURE: 46237500 -387.866 -189.831 367.444 83.8107 -224.63 -44.1312 615.077 -13.9755 -357.501 PRESSAVG: 46237500 -10.5543 -81.965 -27.4165 -81.965 23.4981 6.09331 -27.4165 6.09331 41.4651 GPRESSAVG: 46237500 -13.7404 -84.8814 -29.0241 -83.4027 23.698 8.35658 -25.3261 6.76574 39.1126 TIMING: 46237500 CPU: 70024.8, 0.00924762/step Wall: 70024.8, 0.00924762/step, 9.66504 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46237500 1928.9150 10476.3602 6923.8465 98.0761 -81181.6619 296.7615 0.0000 0.0000 24119.9657 -37337.7369 306.5197 -61457.7026 -37160.2045 308.3088 -318.2701 -323.3322 349970.8018 18.1363 16.3567 LDB: ============= START OF LOAD BALANCING ============== 70029.1 LDB: ============== END OF LOAD BALANCING =============== 70029.1 LDB: =============== DONE WITH MIGRATION ================ 70029.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70029.4 LDB: Largest compute 3084 load 0.046649 is 14.2% of average load 0.329539 LDB: Average compute 0.011238 is 3.4% of average load 0.329539 LDB: TIME 70029.5 LOAD: AVG 0.329539 MAX 0.353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70029.5 LOAD: AVG 0.329539 MAX 0.353 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70029.5 LOAD: AVG 0.329539 MAX 0.347353 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70029.5 LDB: =============== DONE WITH MIGRATION ================ 70029.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46238000 7.01421 -202.087 -265.748 -202.087 318.199 226.094 -265.748 226.094 -93.5114 GPRESSURE: 46238000 88.8718 -269.715 -162.258 -61.8133 320.478 123.976 -269.837 325.747 -91.7596 PRESSAVG: 46238000 -46.9802 -25.3572 -33.6166 -25.3572 33.1446 -9.14328 -33.6166 -9.14328 5.28067 GPRESSAVG: 46238000 -47.5883 -24.5757 -32.3228 -24.3569 31.595 -9.6562 -32.7615 -9.81022 4.4529 TIMING: 46238000 CPU: 70029.4, 0.00925416/step Wall: 70029.4, 0.00925416/step, 9.67059 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46238000 1899.2566 10363.0313 6882.5096 90.4189 -81700.9002 616.5204 0.0000 0.0000 24371.3269 -37477.8365 309.7140 -61849.1634 -37301.3649 308.0791 77.2338 105.8636 348630.1252 -2.8516 -3.8468 PRESSURE: 46238500 213.09 -224.919 169.123 -224.919 107.941 -101.441 169.123 -101.441 160.252 GPRESSURE: 46238500 244.676 -174.821 241.771 -274.331 214.7 -182.207 64.17 -165.446 138.265 PRESSAVG: 46238500 -26.4089 -46.317 -4.445 -46.317 79.6382 10.1151 -4.445 10.1151 -41.8379 GPRESSAVG: 46238500 -27.0172 -45.8682 -3.73473 -47.4379 80.3749 9.14111 -5.71321 12.0226 -42.5413 TIMING: 46238500 CPU: 70034, 0.00923918/step Wall: 70034, 0.00923918/step, 9.65366 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46238500 1909.4659 10349.9724 6875.0569 93.0167 -81628.4719 595.7132 0.0000 0.0000 24307.2496 -37497.9972 308.8997 -61805.2468 -37324.3096 307.9661 160.4275 199.2140 349896.2474 3.7972 3.6055 PRESSURE: 46239000 -458.296 -52.1112 -246.995 -52.1112 100.955 -31.1404 -246.995 -31.1404 273.266 GPRESSURE: 46239000 -262.458 -117.425 -282.08 -120.986 27.1489 -87.235 -344.512 -17.2347 194.075 PRESSAVG: 46239000 -16.4616 -52.4807 23.4382 -52.4807 31.9032 -57.9016 23.4382 -57.9016 -7.91746 GPRESSAVG: 46239000 -16.4163 -53.1568 23.3362 -53.028 33.8433 -56.236 23.9497 -57.4212 -6.43349 TIMING: 46239000 CPU: 70038.7, 0.00929874/step Wall: 70038.7, 0.00929874/step, 9.7146 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46239000 1923.3391 10511.3550 6902.6520 91.4073 -81406.2698 569.9854 0.0000 0.0000 24418.3601 -36989.1708 310.3117 -61407.5309 -36823.0762 310.2170 -28.0249 -13.7446 349732.1349 2.5080 3.6645 LDB: ============= START OF LOAD BALANCING ============== 70043.9 LDB: ============== END OF LOAD BALANCING =============== 70043.9 LDB: =============== DONE WITH MIGRATION ================ 70043.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70044.3 LDB: Largest compute 3083 load 0.042984 is 13.1% of average load 0.327607 LDB: Average compute 0.011192 is 3.4% of average load 0.327607 LDB: TIME 70044.3 LOAD: AVG 0.327607 MAX 0.349697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70044.3 LOAD: AVG 0.327607 MAX 0.349697 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70044.3 LOAD: AVG 0.327607 MAX 0.345054 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70044.3 LDB: =============== DONE WITH MIGRATION ================ 70044.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46239500 609.905 -163.778 -23.0976 -163.778 331.115 312.646 -23.0976 312.646 -274.496 GPRESSURE: 46239500 569.288 -188.795 -41.262 -81.184 393.004 343.556 108.108 231.738 -227.306 PRESSAVG: 46239500 -80.1064 -76.0884 33.8715 -76.0884 -0.628691 39.3812 33.8715 39.3812 21.5894 GPRESSAVG: 46239500 -81.4649 -74.1903 34.2196 -74.792 -0.457088 40.0964 32.6491 38.4386 20.6307 TIMING: 46239500 CPU: 70043.3, 0.00927729/step Wall: 70043.3, 0.00927729/step, 9.69091 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46239500 1927.3035 10331.5949 6920.0982 93.0900 -81519.6736 664.1465 0.0000 0.0000 24357.4343 -37226.0061 309.5374 -61583.4404 -37040.7673 308.8465 222.1747 244.9952 350007.4628 -19.7152 -20.4304 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: 46240000 354.355 -282.098 -179.1 -282.098 -304.729 191.091 -179.1 191.091 -221.942 GPRESSURE: 46240000 349.78 -185.149 -105.119 -406.767 -288.83 97.295 -137.375 -8.51168 -243.543 PRESSAVG: 46240000 -23.4182 -53.0557 83.1766 -53.0557 49.9687 -4.87698 83.1766 -4.87698 8.46814 GPRESSAVG: 46240000 -22.6789 -52.8598 83.2126 -53.7374 47.7948 -4.85326 85.253 -6.35689 7.97452 TIMING: 46240000 CPU: 70048, 0.00931309/step Wall: 70048, 0.00931309/step, 9.72701 hours remaining, 3926.460938 MB of memory 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 1985.1548 10441.4797 6927.0501 84.9693 -81596.1954 635.5744 0.0000 0.0000 24350.4279 -37171.5391 309.4484 -61521.9670 -37001.9185 309.6947 -57.4387 -60.8642 350104.9748 11.6729 11.0301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46240000 PRESSURE: 46240500 139.636 186.889 36.1154 186.889 204.1 -274.789 36.1154 -274.789 700.875 GPRESSURE: 46240500 81.6688 102.636 108.352 356.516 213.627 -278.357 46.1707 -78.304 836.277 PRESSAVG: 46240500 -27.7995 -26.2215 15.1203 -26.2215 24.5728 22.5583 15.1203 22.5583 7.17271 GPRESSAVG: 46240500 -30.0439 -27.3804 15.8907 -25.8906 25.9096 22.0657 15.9069 22.0016 6.34219 TIMING: 46240500 CPU: 70052.6, 0.00927967/step Wall: 70052.6, 0.00927967/step, 9.69081 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46240500 1928.6622 10372.6653 6901.7233 89.2559 -81232.4710 471.3401 0.0000 0.0000 24412.5534 -37056.2708 310.2379 -61468.8242 -36867.7660 310.4782 348.2035 377.1911 348838.0142 1.3153 0.7360 LDB: ============= START OF LOAD BALANCING ============== 70058.8 LDB: ============== END OF LOAD BALANCING =============== 70058.8 LDB: =============== DONE WITH MIGRATION ================ 70058.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70059.1 LDB: Largest compute 3083 load 0.045304 is 13.7% of average load 0.329889 LDB: Average compute 0.011262 is 3.4% of average load 0.329889 LDB: TIME 70059.1 LOAD: AVG 0.329889 MAX 0.359416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70059.1 LOAD: AVG 0.329889 MAX 0.359416 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70059.1 LOAD: AVG 0.329889 MAX 0.346675 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70059.2 LDB: =============== DONE WITH MIGRATION ================ 70059.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46241000 -268.393 258.482 106.471 258.482 133.596 -420.527 106.471 -420.527 12.8577 GPRESSURE: 46241000 -335.697 233.566 60.2403 201.294 95.9374 -405.519 162.125 -380.718 109.47 PRESSAVG: 46241000 -53.119 -9.08128 -19.1141 -9.08128 59.8608 -60.4306 -19.1141 -60.4306 -5.41115 GPRESSAVG: 46241000 -52.3972 -7.46663 -19.5938 -10.0516 59.8015 -60.0947 -20.3628 -58.6596 -4.72071 TIMING: 46241000 CPU: 70057.2, 0.00928487/step Wall: 70057.2, 0.00928487/step, 9.69495 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46241000 1896.0728 10537.8442 6918.6197 77.2342 -81385.6727 561.9483 0.0000 0.0000 24162.1937 -37231.7598 307.0563 -61393.9535 -37066.5008 308.4379 -40.6465 -43.4296 350686.1886 0.4436 0.8946 PRESSURE: 46241500 415.406 148.015 -262.992 148.015 419.603 273.582 -262.992 273.582 665.216 GPRESSURE: 46241500 383.608 90.249 -241.024 129.008 496.069 182.886 -105.482 144.735 653.4 PRESSAVG: 46241500 4.891 -62.4507 -4.95288 -62.4507 -9.81849 -45.0293 -4.95288 -45.0293 6.33864 GPRESSAVG: 46241500 3.78997 -63.2675 -4.06562 -60.6263 -9.48709 -45.5279 -4.16475 -46.9105 4.87858 TIMING: 46241500 CPU: 70061.9, 0.00922738/step Wall: 70061.9, 0.00922738/step, 9.63364 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46241500 1870.2102 10398.1262 6863.4999 85.0016 -81526.4357 796.9501 0.0000 0.0000 24546.7179 -36965.9300 311.9429 -61512.6478 -36781.3391 309.5974 500.0747 511.0256 349906.3273 0.4704 -0.2728 PRESSURE: 46242000 28.5043 -427.922 -78.4728 -427.922 -180.221 151.147 -78.4728 151.147 -515.72 GPRESSURE: 46242000 -81.9125 -315.702 -95.599 -517.524 -86.0267 132.627 -24.3705 235.731 -501.783 PRESSAVG: 46242000 2.43017 -48.9734 -89.9193 -48.9734 -1.64372 -16.3008 -89.9193 -16.3008 -15.8883 GPRESSAVG: 46242000 -0.037769 -49.0296 -88.874 -48.1216 -1.67773 -15.7656 -90.8359 -15.3412 -13.6925 TIMING: 46242000 CPU: 70066.5, 0.00928715/step Wall: 70066.5, 0.00928715/step, 9.69475 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46242000 1914.0679 10487.1175 6871.6453 86.3508 -81458.0063 767.5200 0.0000 0.0000 24391.8945 -36939.4103 309.9754 -61331.3049 -36756.6174 310.8500 -222.4790 -223.2406 350832.7506 -5.0340 -5.1360 PRESSURE: 46242500 51.1054 -4.41155 -1.05477 -4.41155 -50.8804 -21.513 -1.05477 -21.513 -367.77 GPRESSURE: 46242500 62.1848 -287.866 92.8257 63.3097 -143.965 87.5616 -192.538 64.0389 -237.523 PRESSAVG: 46242500 -3.66583 -78.9137 -22.8978 -78.9137 38.7084 23.9763 -22.8978 23.9763 -13.5634 GPRESSAVG: 46242500 -3.70092 -81.4739 -23.8814 -80.8891 38.4337 24.1851 -24.5662 24.4971 -13.413 TIMING: 46242500 CPU: 70071.1, 0.00927435/step Wall: 70071.1, 0.00927435/step, 9.6801 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46242500 1869.5323 10269.3534 6956.6720 98.7582 -81377.9243 465.8555 0.0000 0.0000 24548.5146 -37169.2382 311.9657 -61717.7528 -36993.6315 310.6104 -122.5152 -106.4347 349876.2371 7.1597 7.1066 LDB: ============= START OF LOAD BALANCING ============== 70073.6 LDB: ============== END OF LOAD BALANCING =============== 70073.6 LDB: =============== DONE WITH MIGRATION ================ 70073.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70074 LDB: Largest compute 3083 load 0.043931 is 13.4% of average load 0.329035 LDB: Average compute 0.011226 is 3.4% of average load 0.329035 LDB: TIME 70074 LOAD: AVG 0.329035 MAX 0.354696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70074 LOAD: AVG 0.329035 MAX 0.354696 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70074 LOAD: AVG 0.329035 MAX 0.346884 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70074 LDB: =============== DONE WITH MIGRATION ================ 70074 Info: useSync: 1 useProxySync: 0 PRESSURE: 46243000 -133.727 395.154 -149.239 395.154 -292.195 540.25 -149.239 540.25 -93.5077 GPRESSURE: 46243000 -121.505 309.795 -140.941 285.716 -209.022 332.041 44.393 548.293 -97.843 PRESSAVG: 46243000 -1.75381 -38.8121 64.116 -38.8121 13.6428 -9.30685 64.116 -9.30685 -34.5242 GPRESSAVG: 46243000 -0.293111 -37.3622 66.4934 -39.0642 13.6009 -9.96079 64.1654 -10.6089 -33.8124 TIMING: 46243000 CPU: 70075.8, 0.0093138/step Wall: 70075.8, 0.0093138/step, 9.71999 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46243000 1897.2552 10389.6331 6929.0300 106.5502 -81613.8921 659.7429 0.0000 0.0000 24422.7084 -37208.9723 310.3670 -61631.6807 -37036.4670 309.2705 -173.1434 -142.7899 349164.6526 -7.5451 -6.8349 PRESSURE: 46243500 31.8777 220.236 27.6169 220.236 -253.697 35.2884 27.6169 35.2884 52.3474 GPRESSURE: 46243500 -48.1188 269.059 32.8288 160.319 -202.947 79.5858 149.743 161.685 71.291 PRESSAVG: 46243500 13.0486 -16.649 -3.83826 -16.649 -27.7267 15.0557 -3.83826 15.0557 5.46153 GPRESSAVG: 46243500 12.158 -16.6056 -4.59205 -15.6886 -28.113 15.0348 -5.46602 14.7869 6.48963 TIMING: 46243500 CPU: 70080.4, 0.00930164/step Wall: 70080.4, 0.00930164/step, 9.70601 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46243500 1882.9639 10414.2783 6954.3140 97.8516 -81448.7720 631.5813 0.0000 0.0000 24196.2641 -37271.5188 307.4893 -61467.7829 -37092.3764 309.2379 -56.4906 -59.9251 350228.9247 -3.0722 -3.1551 PRESSURE: 46244000 319.766 -84.7864 -530.089 -84.7864 38.0098 320.566 -530.089 320.566 -405.528 GPRESSURE: 46244000 223.79 -28.269 -627.971 34.8116 104.592 219.742 -510.176 339.334 -299.828 PRESSAVG: 46244000 19.852 -1.1197 -12.7022 -1.1197 -5.64363 -7.71194 -12.7022 -7.71194 10.1024 GPRESSAVG: 46244000 19.5808 0.12668 -11.6612 -3.16976 -4.86919 -7.22473 -12.7025 -6.87985 10.7547 TIMING: 46244000 CPU: 70085.1, 0.00927047/step Wall: 70085.1, 0.00927047/step, 9.67219 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46244000 1921.0722 10392.2333 6895.7749 97.3219 -81373.5978 597.6078 0.0000 0.0000 24564.6615 -36904.9262 312.1709 -61469.5877 -36728.2651 310.0821 -15.9174 9.5178 349959.7426 8.1036 8.4888 LDB: ============= START OF LOAD BALANCING ============== 70088.5 LDB: ============== END OF LOAD BALANCING =============== 70088.5 LDB: =============== DONE WITH MIGRATION ================ 70088.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70088.8 LDB: Largest compute 656 load 0.042733 is 13.0% of average load 0.327585 LDB: Average compute 0.011181 is 3.4% of average load 0.327585 LDB: TIME 70088.8 LOAD: AVG 0.327585 MAX 0.355999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70088.9 LOAD: AVG 0.327585 MAX 0.355999 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70088.9 LOAD: AVG 0.327585 MAX 0.345195 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70088.9 LDB: =============== DONE WITH MIGRATION ================ 70088.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46244500 164.967 -26.4534 -16.9294 -26.4534 250.355 -6.65309 -16.9294 -6.65309 -508.627 GPRESSURE: 46244500 135.838 56.6906 7.6762 35.8713 203.49 -51.5578 124.46 155.627 -351.194 PRESSAVG: 46244500 18.7805 15.707 -59.397 15.707 -34.3533 -37.7986 -59.397 -37.7986 -5.19422 GPRESSAVG: 46244500 20.4735 16.8857 -60.5818 15.8984 -35.7176 -38.0844 -57.7816 -36.4205 -4.15041 TIMING: 46244500 CPU: 70089.7, 0.00925914/step Wall: 70089.7, 0.00925914/step, 9.65909 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46244500 1861.4953 10301.2607 6866.7881 84.3943 -81312.6188 616.8722 0.0000 0.0000 24506.4313 -37075.3770 311.4309 -61581.8082 -36899.0913 310.1465 -31.1014 -3.9553 352162.2782 -6.9223 -6.4649 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 10.3927 208.101 -23.7219 208.101 -210.056 -116.846 -23.7219 -116.846 -548.288 GPRESSURE: 46245000 -84.8921 175.802 -13.2468 -42.0411 -98.6073 -213.435 98.9748 16.4586 -495.823 PRESSAVG: 46245000 -60.55 -18.8696 10.4856 -18.8696 23.8111 10.5042 10.4856 10.5042 -16.6175 GPRESSAVG: 46245000 -61.5398 -21.4095 10.4278 -18.0286 22.4535 11.4398 9.23252 6.12033 -14.2297 TIMING: 46245000 CPU: 70094.4, 0.0093086/step Wall: 70094.4, 0.0093086/step, 9.70938 hours remaining, 3926.460938 MB of memory 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 1911.7098 10411.8888 6901.0699 91.8849 -81254.5223 598.0204 0.0000 0.0000 24377.1155 -36962.8330 309.7876 -61339.9485 -36790.9726 309.6723 -249.3170 -226.4408 350463.1482 -17.7855 -17.7720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46245000 PRESSURE: 46245500 263.721 29.5041 216.691 29.5041 -30.9713 -220.06 216.691 -220.06 -472.653 GPRESSURE: 46245500 172.531 -68.7137 160.694 -86.0474 58.6142 -344.867 251.003 -21.0485 -393.892 PRESSAVG: 46245500 -29.2145 -36.8371 36.6089 -36.8371 19.6398 -2.23305 36.6089 -2.23305 25.5269 GPRESSAVG: 46245500 -29.9144 -37.4709 37.0978 -39.2073 19.7147 -1.53112 35.7292 -0.241533 25.3682 TIMING: 46245500 CPU: 70099, 0.00926499/step Wall: 70099, 0.00926499/step, 9.66262 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46245500 1914.9803 10355.2319 6875.2771 93.6544 -81562.3525 726.9622 0.0000 0.0000 24344.4089 -37251.8377 309.3719 -61596.2465 -37057.7065 310.8441 -79.9679 -54.2489 350321.3159 5.3174 5.0562 LDB: ============= START OF LOAD BALANCING ============== 70103.3 LDB: ============== END OF LOAD BALANCING =============== 70103.3 LDB: =============== DONE WITH MIGRATION ================ 70103.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70103.7 LDB: Largest compute 3084 load 0.048501 is 14.8% of average load 0.327896 LDB: Average compute 0.011197 is 3.4% of average load 0.327896 LDB: TIME 70103.7 LOAD: AVG 0.327896 MAX 0.354812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70103.7 LOAD: AVG 0.327896 MAX 0.354812 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70103.7 LOAD: AVG 0.327896 MAX 0.345602 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70103.7 LDB: =============== DONE WITH MIGRATION ================ 70103.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46246000 79.8093 -22.749 -36.8061 -22.749 -89.5659 -80.3938 -36.8061 -80.3938 -499.162 GPRESSURE: 46246000 -14.8516 54.3165 -57.3049 -99.0204 -1.81036 -331.373 9.68423 -180.824 -362.888 PRESSAVG: 46246000 0.0780698 0.714603 2.83065 0.714603 -11.8996 53.8728 2.83065 53.8728 12.5899 GPRESSAVG: 46246000 0.430255 3.52221 3.17689 0.133048 -13.5614 54.5374 4.80731 51.6113 11.8971 TIMING: 46246000 CPU: 70103.6, 0.00927416/step Wall: 70103.6, 0.00927416/step, 9.67089 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46246000 1920.1824 10333.2513 6889.6471 83.2847 -81154.5819 540.1523 0.0000 0.0000 24609.8899 -36778.1743 312.7457 -61388.0641 -36589.3407 310.1777 -169.6394 -126.5166 350038.4892 0.2561 -0.4114 PRESSURE: 46246500 98.6021 -71.1883 359.088 -71.1883 -188.059 -400.834 359.088 -400.834 1.37233 GPRESSURE: 46246500 78.3742 71.8355 441.31 -0.409447 -169.043 -511.446 327.956 -477.739 32.9929 PRESSAVG: 46246500 -4.09132 9.7093 -4.36899 9.7093 -9.90032 9.81269 -4.36899 9.81269 -19.4137 GPRESSAVG: 46246500 -2.67327 9.84133 -4.05252 9.3185 -11.2176 8.34231 -5.71574 10.7706 -17.832 TIMING: 46246500 CPU: 70108.3, 0.00923194/step Wall: 70108.3, 0.00923194/step, 9.62558 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46246500 1891.8291 10387.5035 6911.8985 88.3832 -81339.0983 648.0014 0.0000 0.0000 24523.6748 -36887.8076 311.6501 -61411.4825 -36715.9871 311.0754 -29.3617 -19.2254 351262.7845 -11.1351 -10.5743 PRESSURE: 46247000 317.806 -73.2827 -96.4453 -73.2827 -181.37 -147.086 -96.4453 -147.086 550.299 GPRESSURE: 46247000 285.61 -98.0067 -74.5654 -133.66 -86.1147 -154.228 -100.177 -138.857 589.636 PRESSAVG: 46247000 16.217 -12.0104 -34.9347 -12.0104 -36.4755 19.9942 -34.9347 19.9942 0.890046 GPRESSAVG: 46247000 13.8814 -14.1117 -34.7259 -11.961 -35.0516 22.6018 -33.5165 18.6414 0.884108 TIMING: 46247000 CPU: 70112.9, 0.00926812/step Wall: 70112.9, 0.00926812/step, 9.66202 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46247000 1908.7723 10361.7199 6953.1554 92.7980 -81623.2914 817.2060 0.0000 0.0000 24470.2107 -37019.4292 310.9706 -61489.6399 -36845.0730 310.9435 228.9118 263.0439 350650.5879 -6.4562 -6.7620 LDB: ============= START OF LOAD BALANCING ============== 70118.1 LDB: ============== END OF LOAD BALANCING =============== 70118.1 LDB: =============== DONE WITH MIGRATION ================ 70118.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70118.5 LDB: Largest compute 3083 load 0.050828 is 15.5% of average load 0.328046 LDB: Average compute 0.011228 is 3.4% of average load 0.328046 LDB: TIME 70118.5 LOAD: AVG 0.328046 MAX 0.349067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70118.5 LOAD: AVG 0.328046 MAX 0.349067 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70118.5 LOAD: AVG 0.328046 MAX 0.345624 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70118.5 LDB: =============== DONE WITH MIGRATION ================ 70118.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46247500 -648.174 40.4655 116.352 40.4655 153.863 -296.119 116.352 -296.119 -394.413 GPRESSURE: 46247500 -692.906 -47.2237 120.965 66.2514 84.4426 -253.525 -21.7321 -232.634 -238.156 PRESSAVG: 46247500 -22.7307 4.32691 70.6131 4.32691 29.8833 68.5062 70.6131 68.5062 -25.236 GPRESSAVG: 46247500 -22.6463 3.49564 71.033 5.52877 32.9992 66.0735 69.7652 66.9825 -26.7703 TIMING: 46247500 CPU: 70117.5, 0.00929519/step Wall: 70117.5, 0.00929519/step, 9.68895 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46247500 1909.1121 10567.4769 6907.5037 90.3322 -81328.8453 390.9099 0.0000 0.0000 24287.7676 -37175.7429 308.6521 -61463.5105 -36996.5147 309.3196 -296.2410 -282.2063 350509.4974 -6.0278 -5.4725 PRESSURE: 46248000 -630.052 -115.027 -522.409 -115.027 -569.33 86.6327 -522.409 86.6327 -949.53 GPRESSURE: 46248000 -581.919 -89.895 -516.981 -55.2273 -604.365 51.4388 -255.932 245.044 -870.086 PRESSAVG: 46248000 -34.6466 -27.5261 66.788 -27.5261 -0.288276 11.4424 66.788 11.4424 23.9103 GPRESSAVG: 46248000 -34.4907 -25.7245 66.4484 -27.158 -2.45617 9.00675 66.2231 12.7692 24.7247 TIMING: 46248000 CPU: 70122.2, 0.00925712/step Wall: 70122.2, 0.00925712/step, 9.64798 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46248000 1939.8713 10479.6533 6890.6209 85.9968 -81252.3900 505.5321 0.0000 0.0000 24276.9475 -37073.7681 308.5146 -61350.7156 -36905.2286 309.9518 -716.3040 -685.4566 351688.3951 -3.6749 -4.0740 PRESSURE: 46248500 -155.412 -289.88 252.102 -289.88 276.379 154.879 252.102 154.879 -93.8828 GPRESSURE: 46248500 -193.174 -315.068 217.559 -258.066 332.932 78.3382 210.443 61.2603 -118.525 PRESSAVG: 46248500 4.57988 -9.56392 33.7615 -9.56392 15.6321 24.1545 33.7615 24.1545 -5.76187 GPRESSAVG: 46248500 4.12125 -10.0785 32.0263 -12.4019 17.0335 24.885 32.7985 23.5138 -7.26159 TIMING: 46248500 CPU: 70126.8, 0.00926357/step Wall: 70126.8, 0.00926357/step, 9.65341 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46248500 1886.4548 10550.8425 6860.3972 95.0201 -81459.8956 852.6289 0.0000 0.0000 24325.0322 -36889.5197 309.1257 -61214.5519 -36721.6583 309.5824 9.0281 7.0776 353115.5983 4.8167 4.6311 LDB: ============= START OF LOAD BALANCING ============== 70133 LDB: ============== END OF LOAD BALANCING =============== 70133 LDB: =============== DONE WITH MIGRATION ================ 70133 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70133.3 LDB: Largest compute 454 load 0.045029 is 13.7% of average load 0.328962 LDB: Average compute 0.011235 is 3.4% of average load 0.328962 LDB: TIME 70133.3 LOAD: AVG 0.328962 MAX 0.356538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70133.3 LOAD: AVG 0.328962 MAX 0.356538 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70133.3 LOAD: AVG 0.328962 MAX 0.346675 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70133.3 LDB: =============== DONE WITH MIGRATION ================ 70133.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46249000 -19.0939 149.789 117.43 149.789 -620.127 -273.749 117.43 -273.749 55.311 GPRESSURE: 46249000 26.7897 52.7356 73.3112 304.053 -558.378 -308.057 125.278 -345.121 36.873 PRESSAVG: 46249000 13.0546 9.6867 28.7506 9.6867 15.8874 0.71037 28.7506 0.71037 -21.7638 GPRESSAVG: 46249000 14.3669 9.84322 27.8226 9.79441 16.4919 1.19792 30.865 -1.54448 -22.673 TIMING: 46249000 CPU: 70131.4, 0.00930243/step Wall: 70131.4, 0.00930243/step, 9.69261 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46249000 1939.0594 10406.3843 6967.4964 108.6564 -81351.9832 616.3269 0.0000 0.0000 24352.2138 -36961.8460 309.4711 -61314.0598 -36784.9475 310.6914 -194.6366 -164.9049 349905.0556 2.3927 2.7286 PRESSURE: 46249500 -57.7036 -148.211 -13.1714 -148.211 159.186 107.826 -13.1714 107.826 261.484 GPRESSURE: 46249500 31.6328 -177.226 -40.6557 -283.08 12.7706 269.147 -92.6842 162.108 336.011 PRESSAVG: 46249500 27.4286 -52.2235 -3.73953 -52.2235 -2.1147 26.086 -3.73953 26.086 -1.50641 GPRESSAVG: 46249500 26.3362 -51.698 -4.36306 -51.4433 -1.85548 26.3732 -4.57453 28.8904 -1.07253 TIMING: 46249500 CPU: 70136.1, 0.00922526/step Wall: 70136.1, 0.00922526/step, 9.61092 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46249500 1943.7246 10361.4854 6976.0331 90.2846 -81509.0535 655.4953 0.0000 0.0000 24554.5434 -36927.4870 312.0423 -61482.0305 -36742.7936 310.2128 120.9889 126.8047 350718.2118 7.9358 7.8027 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 208.802 -532.614 -237.347 -532.614 304.483 531.569 -237.347 531.569 764.39 GPRESSURE: 46250000 338.15 -783.073 -313.515 -311.757 372.152 375.401 -37.0316 518.285 596.218 PRESSAVG: 46250000 -26.158 -48.3485 56.2788 -48.3485 30.1669 -3.61629 56.2788 -3.61629 4.14004 GPRESSAVG: 46250000 -24.6378 -48.9358 55.9021 -49.247 30.802 -3.63673 55.2148 -3.44695 4.77705 TIMING: 46250000 CPU: 70140.7, 0.00930974/step Wall: 70140.7, 0.00930974/step, 9.69764 hours remaining, 3926.460938 MB of memory 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 1835.5226 10376.1147 6912.7890 85.4932 -81598.4417 797.5065 0.0000 0.0000 24551.2877 -37039.7280 312.0010 -61591.0156 -36857.8160 310.7330 425.8916 435.5068 348861.0298 2.7163 3.6471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46250000 PRESSURE: 46250500 92.6689 -109.824 -511.289 -109.824 -258.983 87.9725 -511.289 87.9725 -173.649 GPRESSURE: 46250500 68.3222 -126.532 -433.731 -85.9957 -222.268 117.378 -334.642 156.912 -134.173 PRESSAVG: 46250500 77.1191 19.441 53.3731 19.441 -42.3243 65.7732 53.3731 65.7732 -1.40623 GPRESSAVG: 46250500 76.2944 18.2425 53.0468 20.217 -41.4131 65.2285 53.9836 65.8793 0.272103 TIMING: 46250500 CPU: 70145.3, 0.00925256/step Wall: 70145.3, 0.00925256/step, 9.6368 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46250500 1877.8847 10440.3594 6863.1289 90.8046 -81339.8989 523.0185 0.0000 0.0000 24311.1210 -37233.5818 308.9489 -61544.7028 -37044.6533 309.4370 -113.3208 -96.0397 349571.3832 11.1295 11.7178 LDB: ============= START OF LOAD BALANCING ============== 70147.8 LDB: ============== END OF LOAD BALANCING =============== 70147.8 LDB: =============== DONE WITH MIGRATION ================ 70147.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70148.2 LDB: Largest compute 3084 load 0.046427 is 14.1% of average load 0.329658 LDB: Average compute 0.011238 is 3.4% of average load 0.329658 LDB: TIME 70148.2 LOAD: AVG 0.329658 MAX 0.358931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70148.2 LOAD: AVG 0.329658 MAX 0.358931 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70148.2 LOAD: AVG 0.329658 MAX 0.347424 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70148.2 LDB: =============== DONE WITH MIGRATION ================ 70148.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46251000 -741.317 2.59198 -77.8078 2.59198 57.5362 -189.757 -77.8078 -189.757 -29.0291 GPRESSURE: 46251000 -741.988 -87.0932 -70.3694 102.825 197.745 -162.248 -259.838 -258.438 -93.0942 PRESSAVG: 46251000 0.555288 31.9595 54.4037 31.9595 -22.4054 8.99603 54.4037 8.99603 -5.8011 GPRESSAVG: 46251000 0.826742 32.1571 56.3376 31.0825 -24.3471 10.7197 54.5706 8.16945 -7.0247 TIMING: 46251000 CPU: 70150, 0.00925581/step Wall: 70150, 0.00925581/step, 9.6389 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46251000 1924.6348 10381.3402 6885.6823 98.6591 -81277.2426 408.0016 0.0000 0.0000 24374.1596 -37204.7651 309.7500 -61578.9246 -37016.7263 309.7885 -237.6033 -212.4457 350768.2295 -9.2171 -10.1817 PRESSURE: 46251500 924.798 6.62882 237.218 6.62882 178.528 -275.757 237.218 -275.757 426.349 GPRESSURE: 46251500 1055.82 210.419 309.738 -67.7743 97.1771 -340.13 52.9015 -445.271 427.882 PRESSAVG: 46251500 10.6703 -28.2153 -35.4268 -28.2153 -6.60968 -42.1692 -35.4268 -42.1692 -4.21534 GPRESSAVG: 46251500 12.0055 -28.9926 -33.5476 -30.1195 -8.41544 -42.2373 -36.739 -41.2582 -5.14915 TIMING: 46251500 CPU: 70154.6, 0.00923939/step Wall: 70154.6, 0.00923939/step, 9.62051 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46251500 1887.4535 10533.8853 6940.5133 88.8882 -81883.0912 924.4738 0.0000 0.0000 24443.5915 -37064.2856 310.6323 -61507.8771 -36884.5943 309.5152 509.8918 526.9587 349613.2589 -0.0516 -0.5197 PRESSURE: 46252000 -96.8231 -18.0815 119.274 -18.0815 -344.273 -61.761 119.274 -61.761 -146.942 GPRESSURE: 46252000 -25.0655 -220.794 64.2301 36.8069 -223.045 -50.8956 250.411 -98.6665 -279.117 PRESSAVG: 46252000 16.0518 13.8601 21.4292 13.8601 -12.2714 45.6391 21.4292 45.6391 -10.7034 GPRESSAVG: 46252000 16.1669 13.7801 19.4266 13.2215 -11.445 47.0838 22.6363 45.7278 -11.5329 TIMING: 46252000 CPU: 70159.2, 0.00926113/step Wall: 70159.2, 0.00926113/step, 9.64187 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46252000 1922.8400 10438.1134 6889.0403 91.1739 -81287.4653 574.2051 0.0000 0.0000 24482.5480 -36889.5447 311.1274 -61372.0927 -36707.4658 310.8116 -196.0126 -175.7428 351430.1016 -2.3077 -2.2704 LDB: ============= START OF LOAD BALANCING ============== 70162.6 LDB: ============== END OF LOAD BALANCING =============== 70162.6 LDB: =============== DONE WITH MIGRATION ================ 70162.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70163 LDB: Largest compute 454 load 0.041886 is 12.7% of average load 0.329373 LDB: Average compute 0.011249 is 3.4% of average load 0.329373 LDB: TIME 70163 LOAD: AVG 0.329373 MAX 0.356062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70163 LOAD: AVG 0.329373 MAX 0.356062 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70163 LOAD: AVG 0.329373 MAX 0.347253 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70163 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70163 PRESSURE: 46252500 365.352 -308.652 -107.811 -308.652 -218.529 129.703 -107.811 129.703 103.122 GPRESSURE: 46252500 371.411 -155.738 -29.0618 -149.426 -259.224 180.858 -280.033 313.743 159.315 PRESSAVG: 46252500 14.2156 43.3643 -10.229 43.3643 -12.8669 32.4746 -10.229 32.4746 5.1737 GPRESSAVG: 46252500 12.8267 45.6742 -11.462 40.2595 -13.2119 30.3522 -10.2027 35.7543 5.33528 TIMING: 46252500 CPU: 70163.8, 0.00924891/step Wall: 70163.8, 0.00924891/step, 9.62786 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46252500 1887.2100 10416.5363 6890.0370 100.1679 -81415.8527 780.6281 0.0000 0.0000 24450.2597 -36891.0137 310.7171 -61341.2734 -36713.2529 310.5966 83.3152 90.5008 350745.6343 2.1741 1.6500 PRESSURE: 46253000 -671.294 247.827 35.2807 247.827 -307.282 247.499 35.2807 247.499 130.074 GPRESSURE: 46253000 -574.831 41.8189 -158.581 522.434 -313.079 271.417 84.4736 286.78 98.9919 PRESSAVG: 46253000 30.027 9.7214 42.1288 9.7214 -88.0005 34.8534 42.1288 34.8534 18.4826 GPRESSAVG: 46253000 30.2843 9.54115 43.0621 10.2609 -87.9667 37.4271 39.9651 33.022 17.205 TIMING: 46253000 CPU: 70168.5, 0.00928112/step Wall: 70168.5, 0.00928112/step, 9.6601 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46253000 1942.5039 10505.7536 6913.1341 100.8114 -81284.7910 585.9729 0.0000 0.0000 24217.2961 -37019.3188 307.7566 -61236.6150 -36852.8801 310.2551 -282.8341 -262.9729 351122.8082 -13.1636 -13.4925 PRESSURE: 46253500 49.5165 -124.861 68.5984 -124.861 354.335 18.6553 68.5984 18.6553 441.349 GPRESSURE: 46253500 137.388 155.159 6.06517 -315.361 244.028 230.037 -109.829 -102.029 540.048 PRESSAVG: 46253500 -43.0763 18.5412 27.0266 18.5412 64.4593 40.3264 27.0266 40.3264 -15.9381 GPRESSAVG: 46253500 -42.1453 17.4012 24.0024 17.7825 64.8279 41.3662 26.3197 39.9325 -14.5471 TIMING: 46253500 CPU: 70173.1, 0.00931604/step Wall: 70173.1, 0.00931604/step, 9.69516 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46253500 1918.4146 10388.2396 6930.0588 75.9803 -81505.6967 776.9946 0.0000 0.0000 24424.0184 -36991.9903 310.3836 -61416.0087 -36808.7409 310.2581 281.7336 307.1547 349657.4002 1.8150 2.7119 LDB: ============= START OF LOAD BALANCING ============== 70177.5 LDB: ============== END OF LOAD BALANCING =============== 70177.5 LDB: =============== DONE WITH MIGRATION ================ 70177.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70177.8 LDB: Largest compute 454 load 0.043480 is 13.3% of average load 0.327656 LDB: Average compute 0.011179 is 3.4% of average load 0.327656 LDB: TIME 70177.8 LOAD: AVG 0.327656 MAX 0.355805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70177.8 LOAD: AVG 0.327656 MAX 0.355805 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70177.8 LOAD: AVG 0.327656 MAX 0.345408 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70177.8 LDB: =============== DONE WITH MIGRATION ================ 70177.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46254000 -61.5163 73.3376 -354.616 73.3376 334.751 -59.7056 -354.616 -59.7056 196.715 GPRESSURE: 46254000 -21.3894 5.54451 -326.869 -209.73 376.648 -70.7986 -285.595 -72.198 203.819 PRESSAVG: 46254000 -15.0818 11.1373 9.57511 11.1373 -24.0299 89.0581 9.57511 89.0581 14.3861 GPRESSAVG: 46254000 -17.2642 11.0246 10.3008 10.1858 -25.9228 90.1724 7.41291 87.8219 14.6394 TIMING: 46254000 CPU: 70177.8, 0.00926612/step Wall: 70177.8, 0.00926612/step, 9.64191 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46254000 1931.8392 10588.0649 6858.6616 95.3914 -81531.9513 715.4420 0.0000 0.0000 24423.9501 -36918.6021 310.3827 -61342.5522 -36736.2164 310.9013 156.6500 186.3591 350419.4078 -8.2419 -9.5158 PRESSURE: 46254500 2.31179 -119.665 19.0864 -119.665 -331.392 -89.5625 19.0864 -89.5625 638.03 GPRESSURE: 46254500 -57.5676 -87.065 12.1588 -187.859 -277.945 4.67197 -108.413 -153.692 673.743 PRESSAVG: 46254500 33.7938 -2.17114 -40.7255 -2.17114 14.0112 -31.6304 -40.7255 -31.6304 -14.6695 GPRESSAVG: 46254500 32.9582 -1.76242 -39.6547 -2.32677 15.1844 -31.5783 -38.5628 -30.2844 -14.1258 TIMING: 46254500 CPU: 70182.4, 0.00924925/step Wall: 70182.4, 0.00924925/step, 9.62308 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46254500 1956.9968 10515.4707 6892.9028 93.4166 -81312.7772 639.5331 0.0000 0.0000 24398.9186 -36815.5386 310.0646 -61214.4572 -36638.3470 310.7715 102.9833 112.7432 350634.0697 11.0451 11.3389 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 83.0001 264.932 -168.942 264.932 220.348 -370.051 -168.942 -370.051 2.50947 GPRESSURE: 46255000 172.196 313.642 -175.169 300.628 154.016 -412.99 60.6121 -322.062 12.8753 PRESSAVG: 46255000 -50.2039 11.488 -5.58978 11.488 14.0783 -21.941 -5.58978 -21.941 9.42691 GPRESSAVG: 46255000 -50.0894 12.1811 -5.96414 11.7913 13.665 -22.3921 -5.84894 -22.502 7.83427 TIMING: 46255000 CPU: 70187, 0.00929034/step Wall: 70187, 0.00929034/step, 9.66454 hours remaining, 3926.460938 MB of memory 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 1893.7545 10453.6602 6890.1200 93.5768 -81466.4388 752.5917 0.0000 0.0000 24545.6057 -36837.1298 311.9288 -61382.7355 -36667.1666 310.6652 101.9525 113.0290 350113.6434 -8.8996 -9.5301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46255000 LDB: ============= START OF LOAD BALANCING ============== 70192.3 LDB: ============== END OF LOAD BALANCING =============== 70192.3 LDB: =============== DONE WITH MIGRATION ================ 70192.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70192.7 LDB: Largest compute 798 load 0.042572 is 12.9% of average load 0.328872 LDB: Average compute 0.011222 is 3.4% of average load 0.328872 LDB: TIME 70192.7 LOAD: AVG 0.328872 MAX 0.350985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70192.7 LOAD: AVG 0.328872 MAX 0.350985 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70192.7 LOAD: AVG 0.328872 MAX 0.345947 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70192.7 LDB: =============== DONE WITH MIGRATION ================ 70192.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46255500 449.314 121.77 48.2559 121.77 460.081 -155.929 48.2559 -155.929 692.243 GPRESSURE: 46255500 576.235 -11.439 -31.2497 -53.5736 331.654 -126.879 47.4349 -3.13949 705.058 PRESSAVG: 46255500 45.6225 23.8245 -11.5191 23.8245 -23.4595 40.3519 -11.5191 40.3519 45.0469 GPRESSAVG: 46255500 45.5293 22.8005 -11.1146 23.8099 -23.8912 41.8637 -12.0203 40.646 43.7277 TIMING: 46255500 CPU: 70191.7, 0.00931987/step Wall: 70191.7, 0.00931987/step, 9.69396 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46255500 1892.4441 10578.8954 6900.0724 97.0380 -81718.4469 811.8865 0.0000 0.0000 24439.1241 -36998.9864 310.5756 -61438.1105 -36822.2858 310.5025 533.8795 537.6487 349021.0502 22.4033 21.7886 PRESSURE: 46256000 676.397 169.474 -342.566 169.474 406.403 -331.715 -342.566 -331.715 502.048 GPRESSURE: 46256000 686.642 229.91 -227.051 164.721 394.467 -246.513 -251.673 -318.048 502.13 PRESSAVG: 46256000 49.7579 7.34616 52.8524 7.34616 -36.5484 -19.0377 52.8524 -19.0377 -11.3692 GPRESSAVG: 46256000 49.7202 8.82911 52.297 6.66083 -35.862 -18.619 55.0197 -18.4819 -10.6471 TIMING: 46256000 CPU: 70196.3, 0.00921184/step Wall: 70196.3, 0.00921184/step, 9.58032 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46256000 1954.8666 10459.1994 6895.3729 84.9752 -81499.9673 877.9057 0.0000 0.0000 24451.2158 -36776.4317 310.7292 -61227.6475 -36604.1733 310.9631 528.2827 527.7462 350288.5089 0.6135 1.0704 PRESSURE: 46256500 -61.1541 70.9186 315.748 70.9186 106.893 170.745 315.748 170.745 -152.612 GPRESSURE: 46256500 -22.9415 -1.17536 279.204 7.94838 113.571 149.422 359.351 118.947 -94.9112 PRESSAVG: 46256500 -5.20954 52.6728 53.6625 52.6728 -18.9359 33.3648 53.6625 33.3648 -11.2896 GPRESSAVG: 46256500 -5.10634 52.3629 54.0221 52.7651 -19.008 33.2187 52.2884 33.6892 -11.4731 TIMING: 46256500 CPU: 70200.9, 0.00926792/step Wall: 70200.9, 0.00926792/step, 9.63735 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46256500 1888.6484 10498.0424 6884.9850 86.7659 -81485.4964 778.8499 0.0000 0.0000 24617.6023 -36730.6026 312.8437 -61348.2049 -36557.8302 311.5012 -35.6243 -1.4273 352016.6393 -11.8117 -11.8625 LDB: ============= START OF LOAD BALANCING ============== 70207.1 LDB: ============== END OF LOAD BALANCING =============== 70207.1 LDB: =============== DONE WITH MIGRATION ================ 70207.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70207.5 LDB: Largest compute 3084 load 0.043601 is 13.3% of average load 0.327852 LDB: Average compute 0.011203 is 3.4% of average load 0.327852 LDB: TIME 70207.5 LOAD: AVG 0.327852 MAX 0.352663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70207.5 LOAD: AVG 0.327852 MAX 0.352663 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70207.5 LOAD: AVG 0.327852 MAX 0.345465 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70207.5 LDB: =============== DONE WITH MIGRATION ================ 70207.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46257000 118.961 192.729 192.732 192.729 62.4545 -160.518 192.732 -160.518 -136.635 GPRESSURE: 46257000 162.29 359.181 137.274 48.7438 83.8373 -71.7679 205.116 -46.3483 -215.93 PRESSAVG: 46257000 1.42378 -8.85682 51.5508 -8.85682 -45.2265 -22.941 51.5508 -22.941 -2.40371 GPRESSAVG: 46257000 1.94683 -9.94761 51.7354 -9.03613 -44.7678 -22.4902 52.0512 -22.0197 -4.19225 TIMING: 46257000 CPU: 70205.6, 0.00928531/step Wall: 70205.6, 0.00928531/step, 9.65415 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46257000 1889.0231 10544.0962 6961.5957 81.3131 -81286.4218 380.7351 0.0000 0.0000 24268.9692 -37160.6895 308.4132 -61429.6587 -36987.3747 310.3593 14.9268 10.0659 349956.4034 -15.4022 -15.6711 PRESSURE: 46257500 -246.538 156.576 -222.076 156.576 380.217 205.359 -222.076 205.359 566.823 GPRESSURE: 46257500 -125.694 142.906 -300.341 97.8347 327.182 100.934 -115.769 238.171 526.578 PRESSAVG: 46257500 41.4381 -56.8302 -30.0344 -56.8302 38.1355 -34.1303 -30.0344 -34.1303 -10.4858 GPRESSAVG: 46257500 40.8014 -56.8412 -29.6875 -56.564 36.2361 -33.3839 -31.5656 -32.5856 -10.6713 TIMING: 46257500 CPU: 70210.2, 0.00926654/step Wall: 70210.2, 0.00926654/step, 9.63334 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46257500 1871.9740 10409.9144 6960.8990 99.9594 -81725.2351 811.8806 0.0000 0.0000 24372.3518 -37198.2558 309.7270 -61570.6076 -37021.3460 309.8297 233.5008 242.6887 350749.7539 23.0293 22.1221 PRESSURE: 46258000 -95.1311 -21.818 -88.8027 -21.818 -571.194 -258.333 -88.8027 -258.333 -606.252 GPRESSURE: 46258000 -35.0234 -119.215 31.4788 -41.5882 -580.429 -252.709 -86.324 -302.409 -592.938 PRESSAVG: 46258000 29.8196 6.48578 17.5823 6.48578 -7.35536 -59.0102 17.5823 -59.0102 31.4741 GPRESSAVG: 46258000 28.5843 7.67627 17.0048 4.51605 -5.98418 -58.5895 17.3574 -58.7766 32.9977 TIMING: 46258000 CPU: 70214.9, 0.00926528/step Wall: 70214.9, 0.00926528/step, 9.63075 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46258000 1884.3292 10404.2846 6939.6611 95.1005 -81605.0191 621.6721 0.0000 0.0000 24299.4096 -37360.5620 308.8001 -61659.9716 -37183.8817 309.6984 -424.1924 -402.7968 351031.3433 17.9794 18.5326 PRESSURE: 46258500 -82.7151 106.628 -229.781 106.628 456.801 571.665 -229.781 571.665 2.21781 GPRESSURE: 46258500 136.307 -11.9929 -139.728 -34.7815 510.037 417.841 -157.571 593.179 -273.194 PRESSAVG: 46258500 16.427 -10.4968 -9.61639 -10.4968 -28.2352 1.45216 -9.61639 1.45216 -15.3242 GPRESSAVG: 46258500 16.5213 -11.0247 -9.97888 -10.0082 -27.1398 4.20377 -11.345 -1.44905 -15.7812 TIMING: 46258500 CPU: 70219.5, 0.00923163/step Wall: 70219.5, 0.00923162/step, 9.59448 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46258500 1839.1343 10417.8985 6898.4214 84.7901 -81417.9420 564.6237 0.0000 0.0000 24360.5909 -37252.4830 309.5776 -61613.0740 -37069.9824 309.1719 125.4345 124.3831 349460.1640 -9.0441 -8.7999 LDB: ============= START OF LOAD BALANCING ============== 70221.9 LDB: ============== END OF LOAD BALANCING =============== 70221.9 LDB: =============== DONE WITH MIGRATION ================ 70221.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70222.3 LDB: Largest compute 1316 load 0.041371 is 12.6% of average load 0.329249 LDB: Average compute 0.011258 is 3.4% of average load 0.329249 LDB: TIME 70222.3 LOAD: AVG 0.329249 MAX 0.353254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70222.3 LOAD: AVG 0.329249 MAX 0.353254 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70222.3 LOAD: AVG 0.329249 MAX 0.346474 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70222.3 LDB: =============== DONE WITH MIGRATION ================ 70222.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46259000 -30.9494 222.89 61.2374 222.89 -151.587 -172.791 61.2374 -172.791 -328.473 GPRESSURE: 46259000 55.5743 126.674 20.2861 82.1341 -274.158 47.5495 183.933 -242.729 -267.248 PRESSAVG: 46259000 14.0687 53.1693 35.2936 53.1693 3.73617 5.89351 35.2936 5.89351 15.1728 GPRESSAVG: 46259000 13.8028 53.8453 35.7826 53.2204 4.55052 6.4587 35.2325 5.62377 15.398 TIMING: 46259000 CPU: 70224.1, 0.00923286/step Wall: 70224.1, 0.00923286/step, 9.59448 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46259000 1888.6661 10365.2455 6909.5469 96.0175 -81259.5889 512.5241 0.0000 0.0000 24140.6847 -37346.9041 306.7830 -61487.5888 -37171.4168 309.3979 -170.3366 -161.9438 349755.9477 10.9926 11.2504 PRESSURE: 46259500 -661.238 -28.0478 98.2863 -28.0478 -777.053 314.85 98.2863 314.85 249.523 GPRESSURE: 46259500 -697.923 -15.5814 296.487 -110.041 -549.351 230.999 246.025 357.861 188.083 PRESSAVG: 46259500 -18.3616 -2.44297 -76.5749 -2.44297 -50.8032 23.1781 -76.5749 23.1781 -4.04054 GPRESSAVG: 46259500 -16.589 -1.28906 -75.7925 -1.81564 -52.1892 24.0447 -76.2267 25.3562 -3.93769 TIMING: 46259500 CPU: 70228.7, 0.00924218/step Wall: 70228.7, 0.00924218/step, 9.60288 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46259500 1918.8927 10456.2158 6938.6625 96.8758 -81369.3884 420.9539 0.0000 0.0000 24229.4732 -37308.3146 307.9113 -61537.7878 -37130.5463 309.6293 -396.2560 -353.0639 348880.1919 -24.4018 -24.2386 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 -191.85 17.9361 77.7381 17.9361 100.135 197.189 77.7381 197.189 -125.967 GPRESSURE: 46260000 -232.308 -55.5398 83.5296 12.3251 72.3338 298.416 322.69 84.8342 -40.8927 PRESSAVG: 46260000 52.0351 -24.3717 -16.3701 -24.3717 -41.3987 -47.7583 -16.3701 -47.7583 7.2467 GPRESSAVG: 46260000 52.0825 -23.7814 -16.4102 -23.1027 -43.399 -46.5249 -17.8883 -46.2976 7.56341 TIMING: 46260000 CPU: 70233.4, 0.00933364/step Wall: 70233.4, 0.00933364/step, 9.69662 hours remaining, 3926.460938 MB of memory 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 1866.2605 10343.5870 6901.4330 86.3196 -81585.1407 553.8976 0.0000 0.0000 24205.3345 -37628.3085 307.6045 -61833.6430 -37452.1583 309.3855 -72.5608 -66.9556 349312.7961 5.9610 5.4156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46260000 LDB: ============= START OF LOAD BALANCING ============== 70236.8 LDB: ============== END OF LOAD BALANCING =============== 70236.8 LDB: =============== DONE WITH MIGRATION ================ 70236.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70237.1 LDB: Largest compute 454 load 0.044206 is 13.4% of average load 0.328981 LDB: Average compute 0.011252 is 3.4% of average load 0.328981 LDB: TIME 70237.1 LOAD: AVG 0.328981 MAX 0.359268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70237.1 LOAD: AVG 0.328981 MAX 0.359268 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70237.1 LOAD: AVG 0.328981 MAX 0.346419 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70237.2 LDB: =============== DONE WITH MIGRATION ================ 70237.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46260500 332.461 318.836 4.74913 318.836 45.0119 32.8491 4.74913 32.8491 58.2265 GPRESSURE: 46260500 343.133 272.858 -100.538 51.6619 104.482 191.243 -249.39 -27.9636 76.9495 PRESSAVG: 46260500 3.79959 -19.4392 -21.3128 -19.4392 -13.3779 29.0745 -21.3128 29.0745 10.4845 GPRESSAVG: 46260500 1.88201 -19.3633 -21.7507 -18.7007 -14.8978 28.2741 -19.8419 29.7557 11.1217 TIMING: 46260500 CPU: 70238, 0.00931418/step Wall: 70238, 0.00931418/step, 9.6751 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46260500 1911.2391 10460.7350 6889.3352 96.7742 -81471.3115 568.0299 0.0000 0.0000 24327.0697 -37218.1283 309.1516 -61545.1980 -37050.4888 309.2664 145.2332 174.8549 349282.9028 0.3021 -0.6313 PRESSURE: 46261000 687.453 210.446 -13.6353 210.446 151.575 319.722 -13.6353 319.722 -247.738 GPRESSURE: 46261000 767.881 168.652 13.6475 108.975 65.7561 466.638 -174.066 109.033 -207.767 PRESSAVG: 46261000 -36.1109 22.2997 8.60282 22.2997 13.9729 23.0436 8.60282 23.0436 0.966802 GPRESSAVG: 46261000 -37.0774 21.3382 8.78335 21.4079 15.153 23.1333 7.36193 23.6288 1.07821 TIMING: 46261000 CPU: 70242.7, 0.00933632/step Wall: 70242.7, 0.00933632/step, 9.6968 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46261000 1862.3795 10521.4799 6918.8708 101.3099 -81677.0354 696.3558 0.0000 0.0000 24300.6266 -37276.0128 308.8155 -61576.6394 -37097.5149 308.5205 197.0967 208.6232 349146.0108 -7.0571 -6.9487 PRESSURE: 46261500 -112.749 -421.798 -340.734 -421.798 -243.72 -42.6482 -340.734 -42.6482 -418.772 GPRESSURE: 46261500 -130.27 -563.083 -203.446 -427.334 -215.195 -56.6344 -356.254 -110.233 -332.724 PRESSAVG: 46261500 26.8352 45.3338 1.47808 45.3338 15.9043 -46.3215 1.47808 -46.3215 -21.5397 GPRESSAVG: 46261500 26.1581 44.3516 2.53482 45.2066 16.8465 -45.4302 2.04784 -47.063 -21.5534 TIMING: 46261500 CPU: 70247.3, 0.00929911/step Wall: 70247.3, 0.00929911/step, 9.65687 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46261500 1895.9269 10454.0115 6857.7350 93.2475 -81676.4605 666.3287 0.0000 0.0000 24408.6662 -37300.5446 310.1885 -61709.2108 -37121.1545 309.7440 -258.4137 -226.0628 349529.7438 7.0666 7.1504 LDB: ============= START OF LOAD BALANCING ============== 70251.7 LDB: ============== END OF LOAD BALANCING =============== 70251.7 LDB: =============== DONE WITH MIGRATION ================ 70251.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70252 LDB: Largest compute 454 load 0.045555 is 13.8% of average load 0.329956 LDB: Average compute 0.011244 is 3.4% of average load 0.329956 LDB: TIME 70252 LOAD: AVG 0.329956 MAX 0.356124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70252 LOAD: AVG 0.329956 MAX 0.356124 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70252 LOAD: AVG 0.329956 MAX 0.347866 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70252.1 LDB: =============== DONE WITH MIGRATION ================ 70252.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46262000 -51.4548 182.362 144.162 182.362 -829.82 -219.353 144.162 -219.353 183.298 GPRESSURE: 46262000 -252.773 111.879 143.174 97.9022 -637.582 -91.1119 207.543 -197.153 327.301 PRESSAVG: 46262000 -46.4611 24.466 42.3673 24.466 14.8294 -10.9596 42.3673 -10.9596 -2.40602 GPRESSAVG: 46262000 -47.6437 25.1602 43.6698 24.661 16.4699 -9.46868 39.9663 -9.44956 -2.70967 TIMING: 46262000 CPU: 70252, 0.00930111/step Wall: 70252, 0.00930111/step, 9.65766 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46262000 1878.4701 10506.8171 6987.0893 102.4803 -81136.2650 249.5127 0.0000 0.0000 24399.3904 -37012.5051 310.0706 -61411.8955 -36830.1704 309.8255 -232.6589 -187.6845 350903.8600 -11.3459 -11.2945 PRESSURE: 46262500 -549.847 -143.851 -56.4843 -143.851 473.314 166.122 -56.4843 166.122 254.927 GPRESSURE: 46262500 -474.504 -49.8084 -170.198 -308.192 454.673 119.02 6.49393 149.009 281.462 PRESSAVG: 46262500 -10.156 11.3919 44.8039 11.3919 0.889778 -18.7413 44.8039 -18.7413 10.0405 GPRESSAVG: 46262500 -8.16271 11.9259 43.6749 13.0805 0.339746 -20.1427 44.5036 -19.8166 9.82915 TIMING: 46262500 CPU: 70256.6, 0.00924253/step Wall: 70256.6, 0.00924253/step, 9.59554 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46262500 1920.7943 10495.8065 6906.8077 96.2307 -81432.7306 621.2231 0.0000 0.0000 24421.3892 -36970.4790 310.3502 -61391.8683 -36802.1321 310.9033 59.4645 87.2103 349326.9978 0.2581 0.6687 PRESSURE: 46263000 -90.8332 -342.02 -55.009 -342.02 157.268 181.193 -55.009 181.193 -252.704 GPRESSURE: 46263000 -75.145 -357.36 1.75728 -148.123 161.167 164.801 -22.2633 290.491 -312.085 PRESSAVG: 46263000 20.9782 -32.4164 4.73092 -32.4164 20.76 15.702 4.73092 15.702 -0.833312 GPRESSAVG: 46263000 20.867 -34.021 3.77866 -31.0721 21.0927 14.3966 5.07692 14.9478 -0.65044 TIMING: 46263000 CPU: 70261.2, 0.00925922/step Wall: 70261.2, 0.00925922/step, 9.61159 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46263000 1930.0625 10524.9663 6889.2154 87.1328 -81354.6737 545.4475 0.0000 0.0000 24246.2437 -37131.6056 308.1244 -61377.8493 -36947.8161 310.2524 -62.0899 -75.3542 349627.1756 13.6350 13.7697 LDB: ============= START OF LOAD BALANCING ============== 70266.5 LDB: ============== END OF LOAD BALANCING =============== 70266.5 LDB: =============== DONE WITH MIGRATION ================ 70266.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70266.9 LDB: Largest compute 3084 load 0.044852 is 13.7% of average load 0.328573 LDB: Average compute 0.011240 is 3.4% of average load 0.328573 LDB: TIME 70266.9 LOAD: AVG 0.328573 MAX 0.355622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70266.9 LOAD: AVG 0.328573 MAX 0.355622 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70266.9 LOAD: AVG 0.328573 MAX 0.346243 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70266.9 LDB: =============== DONE WITH MIGRATION ================ 70266.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46263500 -154.91 248.435 -125.234 248.435 -24.2246 -266.916 -125.234 -266.916 324.042 GPRESSURE: 46263500 103.038 342.209 6.16322 114.11 15.5875 -336.188 -242.866 -282.312 81.3532 PRESSAVG: 46263500 0.652966 7.01057 -39.0195 7.01057 -11.6712 -43.3947 -39.0195 -43.3947 1.90675 GPRESSAVG: 46263500 -0.121172 6.81755 -40.2989 6.8863 -12.8834 -42.4036 -38.0116 -42.641 3.24648 TIMING: 46263500 CPU: 70265.9, 0.00933597/step Wall: 70265.9, 0.00933597/step, 9.68996 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46263500 1897.8569 10411.4760 6905.8994 91.5173 -81286.1405 509.3438 0.0000 0.0000 24673.0935 -36796.9536 313.5489 -61470.0471 -36617.5414 310.6648 48.3025 66.6597 350203.7653 -3.0372 -3.2527 PRESSURE: 46264000 -87.3089 170.481 -54.0102 170.481 497.053 131.62 -54.0102 131.62 407.102 GPRESSURE: 46264000 43.6876 127.211 -80.1205 141.444 571.01 223.544 -183.418 290.434 356.625 PRESSAVG: 46264000 -29.9445 47.8051 -50.3646 47.8051 40.9558 12.7531 -50.3646 12.7531 42.0758 GPRESSAVG: 46264000 -30.1769 47.0163 -49.1594 49.3474 40.3278 13.9152 -49.0882 12.3026 42.481 TIMING: 46264000 CPU: 70270.5, 0.00923501/step Wall: 70270.5, 0.00923501/step, 9.58388 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46264000 1877.4274 10525.7568 6915.1471 93.8733 -81517.5650 580.6531 0.0000 0.0000 24445.0531 -37079.6542 310.6509 -61524.7074 -36901.8137 310.8960 272.2822 323.7742 348392.2226 17.6957 17.5440 PRESSURE: 46264500 -823.804 -132.079 78.8575 -132.079 -622.968 300.114 78.8575 300.114 -361.737 GPRESSURE: 46264500 -802.085 -129.434 250.648 -139.664 -519.844 414.846 -70.3413 164.448 -353.023 PRESSAVG: 46264500 -0.250364 -2.07075 -69.8518 -2.07075 -28.5555 39.385 -69.8518 39.385 50.5396 GPRESSAVG: 46264500 -1.41557 -4.63381 -68.7459 -3.21917 -27.6194 39.0176 -70.9877 40.3892 52.3426 TIMING: 46264500 CPU: 70275.2, 0.00926822/step Wall: 70275.2, 0.00926822/step, 9.61707 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46264500 1961.6905 10521.4783 6931.3400 79.6980 -81669.6378 647.7000 0.0000 0.0000 24275.4170 -37252.3140 308.4952 -61527.7310 -37070.0534 309.9656 -602.8365 -558.3172 350214.0243 7.2446 7.7692 LDB: ============= START OF LOAD BALANCING ============== 70281.4 LDB: ============== END OF LOAD BALANCING =============== 70281.4 LDB: =============== DONE WITH MIGRATION ================ 70281.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70281.7 LDB: Largest compute 798 load 0.041429 is 12.6% of average load 0.328745 LDB: Average compute 0.011252 is 3.4% of average load 0.328745 LDB: TIME 70281.7 LOAD: AVG 0.328745 MAX 0.357383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70281.7 LOAD: AVG 0.328745 MAX 0.357383 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70281.7 LOAD: AVG 0.328745 MAX 0.346538 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70281.8 LDB: =============== DONE WITH MIGRATION ================ 70281.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46265000 WRITING COORDINATES TO RESTART FILE AT STEP 46265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46265000 85.1987 -137.468 276.338 -137.468 364.852 -29.0406 276.338 -29.0406 -68.1449 GPRESSURE: 46265000 116.916 -123.605 235.784 32.954 321.444 -44.2103 218.132 -139.011 -50.7652 PRESSAVG: 46265000 -2.38164 -32.2827 41.2541 -32.2827 -4.61886 -29.2289 41.2541 -29.2289 14.4826 GPRESSAVG: 46265000 -1.82799 -32.3111 41.7215 -29.9651 -5.34399 -29.0435 42.3537 -28.9176 14.1027 TIMING: 46265000 CPU: 70279.9, 0.00938392/step Wall: 70279.9, 0.00938392/step, 9.73581 hours remaining, 3926.460938 MB of memory 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 1883.6592 10463.6967 6917.4504 87.8151 -81404.7158 628.5144 0.0000 0.0000 24553.5770 -36870.0028 312.0301 -61423.5798 -36686.0118 310.9711 127.3019 129.1983 350031.5002 2.4940 2.3102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46265000 PRESSURE: 46265500 -95.2066 134.242 -130.2 134.242 -166.224 39.4408 -130.2 39.4408 387.08 GPRESSURE: 46265500 -42.7856 212.981 -95.4902 -9.40837 -57.4729 136.448 -19.5572 32.0196 282.292 PRESSAVG: 46265500 -10.3481 -0.183236 51.5522 -0.183236 -21.8966 22.8634 51.5522 22.8634 -7.39066 GPRESSAVG: 46265500 -12.2368 -1.88212 49.4504 0.534017 -22.4628 21.4647 50.0222 21.444 -6.40645 TIMING: 46265500 CPU: 70284.5, 0.00921098/step Wall: 70284.5, 0.00921098/step, 9.55512 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46265500 1844.9374 10479.8970 6853.7865 89.0657 -81298.9507 639.7057 0.0000 0.0000 24322.6232 -37068.9353 309.0951 -61391.5585 -36889.0033 310.1453 41.8830 60.6777 349921.0740 -13.2118 -13.7020 PRESSURE: 46266000 -163.507 149.977 -176.596 149.977 167.648 -462.293 -176.596 -462.293 -560.459 GPRESSURE: 46266000 18.5481 174.423 -173.171 208.115 83.6242 -267.442 -160.365 -497.231 -634.166 PRESSAVG: 46266000 -11.2892 -14.6194 -0.964921 -14.6194 17.7883 -28.2147 -0.964921 -28.2147 -3.78796 GPRESSAVG: 46266000 -11.7756 -17.2905 -2.102 -13.8174 16.789 -28.6601 1.20359 -27.645 -3.07293 TIMING: 46266000 CPU: 70289.1, 0.00927822/step Wall: 70289.1, 0.00927822/step, 9.62357 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46266000 1915.2210 10544.2247 6898.5391 97.9568 -81405.6678 427.9532 0.0000 0.0000 24381.1851 -37140.5878 309.8393 -61521.7729 -36966.3533 309.9894 -185.4392 -177.3313 349578.4551 0.9037 0.6468 PRESSURE: 46266500 -7.65209 154.725 -18.7021 154.725 -25.8441 -24.4574 -18.7021 -24.4574 369.244 GPRESSURE: 46266500 -50.6233 122.085 -19.1905 77.0997 -75.8165 -8.11898 72.9501 -41.6935 439.086 PRESSAVG: 46266500 -8.52646 -16.5369 -102.605 -16.5369 13.7064 -21.074 -102.605 -21.074 4.71287 GPRESSAVG: 46266500 -9.00797 -14.7901 -103.527 -16.4464 13.2894 -22.6357 -104.942 -21.8864 4.49273 TIMING: 46266500 CPU: 70293.7, 0.00925436/step Wall: 70293.7, 0.00925436/step, 9.59754 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46266500 1879.3989 10466.2567 6876.0770 89.1260 -81544.0790 569.2365 0.0000 0.0000 24424.1110 -37239.8728 310.3848 -61663.9838 -37065.6434 309.3577 111.9158 104.2153 348955.4762 3.2976 2.9247 LDB: ============= START OF LOAD BALANCING ============== 70296.2 LDB: ============== END OF LOAD BALANCING =============== 70296.2 LDB: =============== DONE WITH MIGRATION ================ 70296.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70296.6 LDB: Largest compute 3084 load 0.045728 is 13.9% of average load 0.329598 LDB: Average compute 0.011252 is 3.4% of average load 0.329598 LDB: TIME 70296.6 LOAD: AVG 0.329598 MAX 0.355392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70296.6 LOAD: AVG 0.329598 MAX 0.355392 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70296.6 LOAD: AVG 0.329598 MAX 0.347425 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70296.6 LDB: =============== DONE WITH MIGRATION ================ 70296.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46267000 -238.575 18.9836 -119.864 18.9836 -774.213 -2.07661 -119.864 -2.07661 -293.805 GPRESSURE: 46267000 -292.342 9.04589 -84.7778 110.74 -713.868 28.5972 32.0431 37.6218 -214.185 PRESSAVG: 46267000 -25.8341 24.9282 -35.947 24.9282 57.2336 -15.806 -35.947 -15.806 -45.7607 GPRESSAVG: 46267000 -26.4579 24.3485 -35.9424 27.3944 56.6045 -14.1674 -34.137 -17.3391 -45.6901 TIMING: 46267000 CPU: 70298.4, 0.00928345/step Wall: 70298.4, 0.00928345/step, 9.62642 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46267000 1899.0916 10386.8952 6916.2231 92.8575 -81067.4896 387.0153 0.0000 0.0000 24173.5925 -37211.8145 307.2012 -61385.4070 -37025.6737 309.9155 -435.5310 -406.7984 351234.9464 -4.7871 -5.1812 PRESSURE: 46267500 -261.024 -126.071 -122.218 -126.071 255.377 76.2181 -122.218 76.2181 223.756 GPRESSURE: 46267500 -193.761 118.712 -237.811 -172.594 196.894 155.631 -138.089 166.169 299.861 PRESSAVG: 46267500 -13.2073 15.09 -33.6793 15.09 29.2221 73.4513 -33.6793 73.4513 -2.01628 GPRESSAVG: 46267500 -10.7971 16.8963 -34.4034 13.2869 29.8473 74.8724 -34.6406 71.4175 -0.971748 TIMING: 46267500 CPU: 70303, 0.00928598/step Wall: 70303, 0.00928598/step, 9.62775 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46267500 1848.4690 10361.1805 6942.9600 101.0009 -81350.3933 622.3938 0.0000 0.0000 24435.2424 -37039.1468 310.5262 -61474.3892 -36863.9824 310.1038 72.7030 100.9980 350626.6089 4.6662 6.0262 PRESSURE: 46268000 388.985 -64.3662 156.614 -64.3662 185.535 -27.0006 156.614 -27.0006 -53.6668 GPRESSURE: 46268000 443.549 44.7226 157.319 269.471 114.064 111.083 79.0607 89.6653 62.8471 PRESSAVG: 46268000 47.2978 -18.1735 -62.1851 -18.1735 30.2341 44.0437 -62.1851 44.0437 4.64931 GPRESSAVG: 46268000 47.422 -18.9163 -61.947 -17.4675 29.3562 43.5293 -61.6975 43.05 3.88468 TIMING: 46268000 CPU: 70307.7, 0.00926603/step Wall: 70307.7, 0.00926603/step, 9.60578 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46268000 1897.4762 10437.5463 6916.9553 101.1853 -81595.3026 863.1152 0.0000 0.0000 24472.2586 -36906.7658 310.9966 -61379.0244 -36728.2711 310.7343 173.6179 206.8203 349476.3827 27.3938 26.8876 LDB: ============= START OF LOAD BALANCING ============== 70311 LDB: ============== END OF LOAD BALANCING =============== 70311 LDB: =============== DONE WITH MIGRATION ================ 70311 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70311.4 LDB: Largest compute 3084 load 0.043846 is 13.3% of average load 0.329678 LDB: Average compute 0.011248 is 3.4% of average load 0.329678 LDB: TIME 70311.4 LOAD: AVG 0.329678 MAX 0.35479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70311.4 LOAD: AVG 0.329678 MAX 0.35479 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70311.4 LOAD: AVG 0.329678 MAX 0.347486 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70311.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70311.4 PRESSURE: 46268500 149.276 -491.324 9.63297 -491.324 700.417 62.9044 9.63297 62.9044 172.674 GPRESSURE: 46268500 216.878 -282.486 24.7962 -388.669 521.469 -57.013 10.1516 -133.987 341.694 PRESSAVG: 46268500 -11.3482 13.5891 -71.9543 13.5891 30.9963 -10.799 -71.9543 -10.799 -7.57263 GPRESSAVG: 46268500 -13.4 11.974 -70.8674 14.2099 29.2972 -11.2619 -72.9835 -10.198 -8.30628 TIMING: 46268500 CPU: 70312.3, 0.00925207/step Wall: 70312.3, 0.00925207/step, 9.59003 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46268500 1928.0574 10432.6120 6969.8665 84.8178 -81509.9858 765.8236 0.0000 0.0000 24099.7208 -37229.0878 306.2624 -61328.8086 -37053.7356 310.3543 340.7892 360.0136 349632.7187 4.0251 2.5303 PRESSURE: 46269000 -653.131 -74.3068 35.0308 -74.3068 -500.938 -231.42 35.0308 -231.42 -727.173 GPRESSURE: 46269000 -591.733 -333.315 -48.5602 17.9438 -532.172 -173.163 108.973 -222.716 -628.281 PRESSAVG: 46269000 -34.0681 38.2092 -11.8364 38.2092 29.8183 -30.05 -11.8364 -30.05 29.72 GPRESSAVG: 46269000 -34.3644 38.2847 -11.1484 36.8341 29.8 -29.1763 -10.5812 -29.1272 28.5487 TIMING: 46269000 CPU: 70316.9, 0.00923561/step Wall: 70316.9, 0.00923561/step, 9.57169 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46269000 1968.3083 10384.9789 6864.6365 83.0465 -81449.7778 589.4099 0.0000 0.0000 24314.9626 -37244.4351 308.9977 -61559.3977 -37056.1181 309.7594 -627.0807 -584.0623 350771.5150 8.4900 7.9948 PRESSURE: 46269500 -250.732 66.5777 -27.628 66.5777 44.3967 452.897 -27.628 452.897 231.306 GPRESSURE: 46269500 -328.705 202.849 65.5538 41.6696 196.962 401.562 -278.371 324.282 141.298 PRESSAVG: 46269500 -37.6181 25.1734 -70.0881 25.1734 -1.28066 15.6137 -70.0881 15.6137 -11.6842 GPRESSAVG: 46269500 -39.0585 23.7586 -70.0448 25.904 1.06833 16.3568 -70.8945 15.1015 -13.8749 TIMING: 46269500 CPU: 70321.5, 0.00925963/step Wall: 70321.5, 0.00925963/step, 9.59529 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46269500 1911.3965 10464.5605 6918.5238 97.8670 -81672.2018 635.7118 0.0000 0.0000 24435.2456 -37208.8966 310.5263 -61644.1422 -37038.1890 309.8833 8.3233 3.1851 349330.1680 -16.8610 -17.2884 LDB: ============= START OF LOAD BALANCING ============== 70325.8 LDB: ============== END OF LOAD BALANCING =============== 70325.8 LDB: =============== DONE WITH MIGRATION ================ 70325.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70326.2 LDB: Largest compute 454 load 0.044623 is 13.5% of average load 0.329434 LDB: Average compute 0.011226 is 3.4% of average load 0.329434 LDB: TIME 70326.2 LOAD: AVG 0.329434 MAX 0.365537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70326.2 LOAD: AVG 0.329434 MAX 0.365537 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70326.2 LOAD: AVG 0.329434 MAX 0.347179 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70326.2 LDB: =============== DONE WITH MIGRATION ================ 70326.2 Info: useSync: 1 useProxySync: 0 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 -105.383 -118.744 -101.822 -118.744 70.8223 -78.0692 -101.822 -78.0692 383.269 GPRESSURE: 46270000 93.1783 -220.869 139.625 -265.351 80.5153 -123.983 -53.5712 -33.2815 308.604 PRESSAVG: 46270000 -45.7214 20.5649 -50.5493 20.5649 51.031 -30.6315 -50.5493 -30.6315 15.147 GPRESSAVG: 46270000 -45.5183 20.2057 -50.8566 20.9359 49.999 -29.4686 -51.9042 -30.0059 17.0788 TIMING: 46270000 CPU: 70326.2, 0.00934298/step Wall: 70326.2, 0.00934298/step, 9.68036 hours remaining, 3926.460938 MB of memory 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 1921.4040 10395.0413 6876.0306 82.0447 -81898.1373 765.8933 0.0000 0.0000 24622.3481 -37235.3753 312.9040 -61857.7233 -37052.5193 310.0698 116.2363 160.7660 349248.7659 6.8189 7.1865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46270000 PRESSURE: 46270500 -50.5547 -128.869 -290.85 -128.869 48.9262 221.066 -290.85 221.066 -467.158 GPRESSURE: 46270500 -32.5657 -51.4172 -164.537 -97.9637 107.144 292.317 -206.516 194.048 -513.567 PRESSAVG: 46270500 3.21413 60.1243 -46.5349 60.1243 29.4116 6.19473 -46.5349 6.19473 17.0751 GPRESSAVG: 46270500 2.92226 60.8496 -48.4253 58.0586 30.2813 7.11492 -46.2261 6.17562 17.0279 TIMING: 46270500 CPU: 70330.8, 0.00928919/step Wall: 70330.8, 0.00928919/step, 9.62334 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46270500 1936.3417 10419.6016 6850.9420 92.8200 -81581.7612 702.5876 0.0000 0.0000 24377.4304 -37202.0380 309.7916 -61579.4684 -37026.9716 309.3671 -156.2620 -146.3295 350382.4594 16.5669 16.7438 PRESSURE: 46271000 -338.813 240.304 187.417 240.304 -489.181 -170.843 187.417 -170.843 112.128 GPRESSURE: 46271000 -255.564 423.305 90.6842 253.968 -505.276 -165.267 -34.4272 -127.593 121.503 PRESSAVG: 46271000 -8.11305 38.2481 -18.2667 38.2481 21.6733 46.0465 -18.2667 46.0465 -5.12121 GPRESSAVG: 46271000 -6.94525 36.045 -17.7091 38.7252 20.6007 46.3428 -17.2068 46.3469 -4.47356 TIMING: 46271000 CPU: 70335.5, 0.00926594/step Wall: 70335.5, 0.00926594/step, 9.59797 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46271000 1979.6667 10508.2747 6865.7604 85.6792 -81483.5986 574.8417 0.0000 0.0000 24272.5812 -37196.7947 308.4591 -61469.3760 -37018.4915 310.3500 -238.6220 -213.1124 350870.9955 2.8130 3.0606 LDB: ============= START OF LOAD BALANCING ============== 70340.7 LDB: ============== END OF LOAD BALANCING =============== 70340.7 LDB: =============== DONE WITH MIGRATION ================ 70340.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70341.1 LDB: Largest compute 454 load 0.046543 is 14.1% of average load 0.329391 LDB: Average compute 0.011230 is 3.4% of average load 0.329391 LDB: TIME 70341.1 LOAD: AVG 0.329391 MAX 0.351686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70341.1 LOAD: AVG 0.329391 MAX 0.351686 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70341.1 LOAD: AVG 0.329391 MAX 0.347049 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70341.1 LDB: =============== DONE WITH MIGRATION ================ 70341.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46271500 -127.821 3.22504 -354.277 3.22504 -133.582 11.7324 -354.277 11.7324 -137.218 GPRESSURE: 46271500 -118.976 -61.299 -403.007 -222.676 -37.8842 158.982 -273.458 85.606 -153.252 PRESSAVG: 46271500 -12.7283 14.3732 -73.9916 14.3732 11.7552 3.33521 -73.9916 3.33521 28.4072 GPRESSAVG: 46271500 -11.4854 13.5354 -73.3185 12.2039 12.1609 2.9859 -72.4363 4.79231 25.6039 TIMING: 46271500 CPU: 70340.1, 0.0092576/step Wall: 70340.1, 0.0092576/step, 9.58804 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46271500 1887.0460 10348.5951 6807.8189 91.3671 -81710.1388 742.3461 0.0000 0.0000 24375.2543 -37457.7112 309.7639 -61832.9656 -37269.2579 308.9182 -132.8737 -103.3709 350040.9041 9.1447 8.7598 PRESSURE: 46272000 -60.9913 -138.955 149.641 -138.955 -113.333 -43.4971 149.641 -43.4971 168.196 GPRESSURE: 46272000 -98.67 -289.585 92.1043 -94.8349 -106.087 6.77108 76.773 -132.527 180.129 PRESSAVG: 46272000 -20.5488 28.8691 -21.3028 28.8691 -17.0561 -24.4137 -21.3028 -24.4137 -0.878125 GPRESSAVG: 46272000 -21.0539 28.7204 -21.5807 31.4869 -19.3788 -22.4438 -21.3785 -23.4585 -0.252764 TIMING: 46272000 CPU: 70344.7, 0.00924483/step Wall: 70344.7, 0.00924483/step, 9.57354 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46272000 1942.7589 10297.5611 6917.5130 84.2637 -81080.5753 587.8656 0.0000 0.0000 24165.5546 -37085.0585 307.0990 -61250.6131 -36904.9833 308.8242 -2.0426 -8.2094 350805.2388 -12.8277 -13.5618 PRESSURE: 46272500 -93.7344 68.9396 -208.449 68.9396 360.864 29.0104 -208.449 29.0104 760.929 GPRESSURE: 46272500 -75.12 -217.377 -38.397 124.232 469.086 78.2516 -308.127 198.966 723.737 PRESSAVG: 46272500 2.15295 50.8601 18.6581 50.8601 1.74899 33.7076 18.6581 33.7076 13.6665 GPRESSAVG: 46272500 3.33854 50.2157 19.6617 50.9483 2.98485 33.1576 18.8491 32.7663 11.7774 TIMING: 46272500 CPU: 70349.3, 0.00922889/step Wall: 70349.3, 0.00922889/step, 9.55575 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46272500 1904.6658 10449.8038 6982.7846 86.9270 -81574.4824 804.5924 0.0000 0.0000 24470.4281 -36875.2807 310.9734 -61345.7088 -36703.9963 310.2421 342.6860 372.5677 348610.7676 5.8562 6.0336 LDB: ============= START OF LOAD BALANCING ============== 70355.5 LDB: ============== END OF LOAD BALANCING =============== 70355.5 LDB: =============== DONE WITH MIGRATION ================ 70355.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70355.9 LDB: Largest compute 3083 load 0.043569 is 13.2% of average load 0.328920 LDB: Average compute 0.011247 is 3.4% of average load 0.328920 LDB: TIME 70355.9 LOAD: AVG 0.32892 MAX 0.352258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70355.9 LOAD: AVG 0.32892 MAX 0.352258 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70355.9 LOAD: AVG 0.32892 MAX 0.346628 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70355.9 LDB: =============== DONE WITH MIGRATION ================ 70355.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46273000 -149.788 239.024 319.696 239.024 -565.978 -33.8067 319.696 -33.8067 -9.00639 GPRESSURE: 46273000 0.659444 207.336 392.009 256.426 -444.868 82.689 346.344 -10.9581 -234.117 PRESSAVG: 46273000 76.8015 -15.777 8.25249 -15.777 -12.555 -54.867 8.25249 -54.867 13.4644 GPRESSAVG: 46273000 75.0461 -15.7866 8.8324 -17.4201 -13.8373 -57.2722 6.33825 -56.7429 12.955 TIMING: 46273000 CPU: 70354, 0.00925191/step Wall: 70354, 0.00925191/step, 9.5783 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46273000 1881.6056 10457.0176 6913.7038 96.1092 -81410.3292 611.0477 0.0000 0.0000 24328.3852 -37122.4601 309.1683 -61450.8453 -36955.6642 310.3574 -241.5909 -226.1083 348996.7933 25.9036 24.7213 PRESSURE: 46273500 -293.17 50.5596 26.881 50.5596 -467.04 46.1879 26.881 46.1879 7.38501 GPRESSURE: 46273500 -209.855 205.782 46.6494 7.49957 -429.521 -60.112 -187.518 47.8547 -12.1513 PRESSAVG: 46273500 -1.06935 2.95516 -14.7962 2.95516 11.8133 -29.0715 -14.7962 -29.0715 0.322682 GPRESSAVG: 46273500 -0.434697 4.53743 -13.8048 4.97023 12.6937 -29.5015 -14.581 -27.7407 -0.99558 TIMING: 46273500 CPU: 70358.6, 0.00926874/step Wall: 70358.6, 0.00926874/step, 9.59444 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46273500 1935.9662 10333.0620 6934.0182 91.5018 -81324.0000 560.8842 0.0000 0.0000 24238.3969 -37230.1707 308.0247 -61468.5676 -37061.9294 309.2271 -250.9417 -217.1761 350864.1773 3.6889 3.7545 PRESSURE: 46274000 -214.728 -91.3336 -53.1841 -91.3336 -157.51 277.648 -53.1841 277.648 50.9856 GPRESSURE: 46274000 -160.888 -46.6015 3.80006 97.0717 -85.9699 238.929 -72.0165 232.56 -26.7972 PRESSAVG: 46274000 36.6722 42.4548 11.0258 42.4548 -85.1835 8.25456 11.0258 8.25456 -11.4478 GPRESSAVG: 46274000 36.1945 41.7185 9.34595 42.0089 -85.7447 9.53913 11.5924 6.48301 -9.91391 TIMING: 46274000 CPU: 70363.2, 0.00928598/step Wall: 70363.2, 0.00928597/step, 9.61098 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46274000 1950.9283 10411.3327 6880.8894 86.6322 -81472.8255 716.8292 0.0000 0.0000 24428.2452 -36997.9686 310.4373 -61426.2138 -36816.3218 310.5043 -107.0841 -91.2185 350426.6291 -19.9864 -19.8214 PRESSURE: 46274500 -173.574 -137.53 -218.102 -137.53 87.3149 411.259 -218.102 411.259 -457.088 GPRESSURE: 46274500 -81.9737 -132.332 -38.8987 -66.9808 -68.1968 480.827 -329.302 334.48 -307.192 PRESSAVG: 46274500 22.2944 10.8455 -27.1352 10.8455 -21.1457 0.529969 -27.1352 0.529969 4.66305 GPRESSAVG: 46274500 23.5423 11.9017 -24.9836 11.1428 -22.3827 0.865492 -28.162 1.13694 4.10437 TIMING: 46274500 CPU: 70367.9, 0.00925492/step Wall: 70367.9, 0.00925492/step, 9.57756 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46274500 1948.6913 10473.4264 6884.5727 93.0243 -81574.8876 743.8957 0.0000 0.0000 24347.6195 -37083.6577 309.4127 -61431.2772 -36915.3029 310.3176 -181.1156 -152.4542 350064.6167 1.9373 1.7546 LDB: ============= START OF LOAD BALANCING ============== 70370.3 LDB: ============== END OF LOAD BALANCING =============== 70370.3 LDB: =============== DONE WITH MIGRATION ================ 70370.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70370.7 LDB: Largest compute 3083 load 0.045247 is 13.8% of average load 0.328718 LDB: Average compute 0.011177 is 3.4% of average load 0.328718 LDB: TIME 70370.7 LOAD: AVG 0.328718 MAX 0.353088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70370.7 LOAD: AVG 0.328718 MAX 0.353088 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70370.7 LOAD: AVG 0.328718 MAX 0.346387 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70370.7 LDB: =============== DONE WITH MIGRATION ================ 70370.7 Info: useSync: 1 useProxySync: 0 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 329.628 39.9955 -232.218 39.9955 -282.892 -56.6072 -232.218 -56.6072 440.787 GPRESSURE: 46275000 378.815 48.9825 -298.012 -62.3453 -341.237 60.9932 -173.643 -74.0375 487.223 PRESSAVG: 46275000 -5.5399 -18.1877 -8.94264 -18.1877 -28.5431 15.263 -8.94264 15.263 -3.84137 GPRESSAVG: 46275000 -6.4977 -19.6254 -9.11698 -19.4512 -28.4585 15.3955 -9.31271 16.3111 -4.08161 TIMING: 46275000 CPU: 70372.5, 0.00926701/step Wall: 70372.5, 0.00926701/step, 9.58878 hours remaining, 3926.460938 MB of memory 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 1883.0670 10497.6704 6901.6644 99.9447 -81541.5299 750.2199 0.0000 0.0000 24343.9915 -37064.9722 309.3666 -61408.9636 -36885.4958 309.8106 162.5076 174.9338 350343.6047 -12.6414 -13.0126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46275000 PRESSURE: 46275500 19.4382 94.7669 -260.752 94.7669 -238.281 -242.69 -260.752 -242.69 534.241 GPRESSURE: 46275500 95.603 -5.71505 -250.533 123.272 -68.6223 -206.717 -361.912 -199.865 419.671 PRESSAVG: 46275500 7.48982 9.12131 -24.5369 9.12131 1.11123 39.6444 -24.5369 39.6444 23.3592 GPRESSAVG: 46275500 7.7595 9.75232 -25.1359 10.2714 0.741878 37.8675 -23.7633 39.7047 23.8246 TIMING: 46275500 CPU: 70377.1, 0.00921091/step Wall: 70377.1, 0.00921091/step, 9.52945 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46275500 1879.2741 10340.4560 6893.7960 95.1092 -81678.5697 869.7746 0.0000 0.0000 24344.3592 -37255.8006 309.3713 -61600.1598 -37079.8921 308.5764 105.1328 148.8838 350105.9520 10.6534 10.7753 PRESSURE: 46276000 -14.2867 -42.1026 -113.624 -42.1026 -267.317 187.048 -113.624 187.048 -810.377 GPRESSURE: 46276000 -99.3996 -108.214 -78.5989 -54.8212 -176.24 84.0865 -183.191 112.681 -795.866 PRESSAVG: 46276000 27.0977 17.9513 -48.2641 17.9513 5.41952 -52.9165 -48.2641 -52.9165 -27.6026 GPRESSAVG: 46276000 27.3888 18.0338 -47.8797 16.292 7.83875 -53.3233 -50.3939 -54.5569 -27.0241 TIMING: 46276000 CPU: 70381.8, 0.00928401/step Wall: 70381.8, 0.00928401/step, 9.60379 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46276000 1902.2921 10409.6410 6918.4923 88.4649 -81425.8126 694.1704 0.0000 0.0000 24205.1055 -37207.6464 307.6016 -61412.7519 -37030.0412 309.1755 -363.9935 -357.1685 351465.4163 1.6382 2.7345 LDB: ============= START OF LOAD BALANCING ============== 70385.1 LDB: ============== END OF LOAD BALANCING =============== 70385.1 LDB: =============== DONE WITH MIGRATION ================ 70385.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70385.5 LDB: Largest compute 454 load 0.043619 is 13.3% of average load 0.328749 LDB: Average compute 0.011221 is 3.4% of average load 0.328749 LDB: TIME 70385.5 LOAD: AVG 0.328749 MAX 0.353676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70385.5 LOAD: AVG 0.328749 MAX 0.353676 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70385.5 LOAD: AVG 0.328749 MAX 0.345328 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70385.5 LDB: =============== DONE WITH MIGRATION ================ 70385.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46276500 -204.555 186.122 -89.1041 186.122 47.5585 30.2655 -89.1041 30.2655 435.27 GPRESSURE: 46276500 -74.4185 297.874 138.014 385.953 -59.325 17.8992 -135.762 53.3751 483.2 PRESSAVG: 46276500 -5.9177 -28.1216 -13.8815 -28.1216 -16.9792 16.1784 -13.8815 16.1784 -26.913 GPRESSAVG: 46276500 -5.85783 -26.1182 -14.2058 -26.1002 -17.2752 15.4676 -13.3853 15.6592 -24.9138 TIMING: 46276500 CPU: 70386.4, 0.00932435/step Wall: 70386.4, 0.00932435/step, 9.64423 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46276500 1886.7807 10412.1541 6902.9591 95.7702 -81554.4676 751.3931 0.0000 0.0000 24279.8811 -37225.5293 308.5519 -61505.4104 -37050.2243 308.8123 92.7578 116.4855 350103.2787 -16.6033 -16.0156 PRESSURE: 46277000 107.393 -273.233 -25.7211 -273.233 422.058 5.99251 -25.7211 5.99251 200.074 GPRESSURE: 46277000 114.133 -125.397 97.7087 -195.871 439.543 44.4474 -94.452 -51.2221 229.996 PRESSAVG: 46277000 -18.9328 -21.2519 30.0678 -21.2519 29.2611 -25.6883 30.0678 -25.6883 -4.19035 GPRESSAVG: 46277000 -18.3875 -23.7266 30.4392 -20.7078 31.9177 -25.2044 30.8015 -23.061 -5.65421 TIMING: 46277000 CPU: 70391.1, 0.00930615/step Wall: 70391.1, 0.00930615/step, 9.62411 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46277000 1914.3052 10558.9807 6917.4790 89.1492 -81795.8453 764.4352 0.0000 0.0000 24602.3474 -36949.1486 312.6498 -61551.4960 -36768.6607 310.0439 243.1751 261.2241 349119.8547 2.0460 2.6253 PRESSURE: 46277500 -526.157 178.571 -231.905 178.571 255.64 -172.149 -231.905 -172.149 336.369 GPRESSURE: 46277500 -339.152 322.304 -110.619 119.531 176.141 -253.973 -241.45 -95.261 319.797 PRESSAVG: 46277500 40.1154 21.7329 2.84648 21.7329 -29.184 -18.8599 2.84648 -18.8599 15.6534 GPRESSAVG: 46277500 41.47 19.9576 1.57485 20.7071 -29.8123 -18.235 2.55089 -19.8821 16.234 TIMING: 46277500 CPU: 70395.7, 0.00928773/step Wall: 70395.7, 0.00928773/step, 9.60377 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46277500 1952.7355 10484.0124 6928.2783 82.1515 -81526.7619 779.5541 0.0000 0.0000 24512.8013 -36787.2288 311.5119 -61300.0301 -36608.7424 311.4356 21.9507 52.2621 350974.3320 8.8616 9.2972 LDB: ============= START OF LOAD BALANCING ============== 70400 LDB: ============== END OF LOAD BALANCING =============== 70400 LDB: =============== DONE WITH MIGRATION ================ 70400 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70400.4 LDB: Largest compute 454 load 0.043966 is 13.4% of average load 0.327715 LDB: Average compute 0.011219 is 3.4% of average load 0.327715 LDB: TIME 70400.4 LOAD: AVG 0.327715 MAX 0.355593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70400.4 LOAD: AVG 0.327715 MAX 0.355593 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70400.4 LOAD: AVG 0.327715 MAX 0.345265 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70400.4 LDB: =============== DONE WITH MIGRATION ================ 70400.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46278000 -125.976 461.043 150.808 461.043 -129.477 -110.053 150.808 -110.053 7.688 GPRESSURE: 46278000 -103.947 440.671 43.1247 373.595 -180.422 -210.783 154.21 -277.927 92.8508 PRESSAVG: 46278000 -38.6419 23.844 -48.4431 23.844 17.015 -5.16856 -48.4431 -5.16856 -1.36698 GPRESSAVG: 46278000 -39.8755 22.5136 -47.8869 24.9632 16.6966 -5.77957 -49.7354 -4.63803 -1.26925 TIMING: 46278000 CPU: 70400.3, 0.00927084/step Wall: 70400.3, 0.00927084/step, 9.58502 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46278000 1933.1515 10463.0301 6955.9939 84.7472 -81583.7403 756.9079 0.0000 0.0000 24526.0804 -36863.8293 311.6806 -61389.9097 -36691.5514 311.5940 -82.5882 -63.8393 350155.3979 -7.6646 -8.1494 PRESSURE: 46278500 382.729 -192.645 4.8769 -192.645 -198.037 -13.6978 4.8769 -13.6978 77.2394 GPRESSURE: 46278500 281.17 -154.444 -133.814 -186.933 -54.9865 69.8932 55.826 104.692 134.693 PRESSAVG: 46278500 -5.32694 37.0595 32.8415 37.0595 -52.5201 -3.76769 32.8415 -3.76769 -25.6884 GPRESSAVG: 46278500 -7.47578 36.0814 32.53 36.4556 -52.3878 -3.91078 37.3743 -2.22574 -24.5487 TIMING: 46278500 CPU: 70405, 0.00932004/step Wall: 70405, 0.00932004/step, 9.6346 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46278500 1886.6619 10422.2962 6976.5411 92.4304 -81106.3506 429.8533 0.0000 0.0000 24372.1218 -36926.4459 309.7241 -61298.5677 -36762.0964 310.5721 87.3106 120.2924 349998.2172 -27.8452 -28.1374 PRESSURE: 46279000 -30.7888 46.9088 -168.298 46.9088 226.452 187.12 -168.298 187.12 194.629 GPRESSURE: 46279000 -137.022 137.404 -145.161 94.622 259.088 235.676 -71.4425 236.985 300.395 PRESSAVG: 46279000 -39.1998 47.1438 6.98178 47.1438 26.7159 16.8532 6.98178 16.8532 -14.4015 GPRESSAVG: 46279000 -36.94 47.3197 6.56959 49.3157 24.9739 17.2799 7.06467 18.5479 -15.3055 TIMING: 46279000 CPU: 70409.6, 0.00927887/step Wall: 70409.6, 0.00927887/step, 9.59074 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46279000 1933.0843 10513.8282 6944.8414 86.4969 -81361.1374 603.4362 0.0000 0.0000 24302.9037 -36976.5467 308.8445 -61279.4504 -36799.2888 310.7681 130.0974 140.8203 349752.7338 -8.9618 -9.0905 LDB: ============= START OF LOAD BALANCING ============== 70414.9 LDB: ============== END OF LOAD BALANCING =============== 70414.9 LDB: =============== DONE WITH MIGRATION ================ 70414.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70415.3 LDB: Largest compute 3084 load 0.046552 is 14.1% of average load 0.328994 LDB: Average compute 0.011202 is 3.4% of average load 0.328994 LDB: TIME 70415.3 LOAD: AVG 0.328994 MAX 0.354503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70415.3 LOAD: AVG 0.328994 MAX 0.354503 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70415.3 LOAD: AVG 0.328994 MAX 0.346875 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70415.3 LDB: =============== DONE WITH MIGRATION ================ 70415.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46279500 162.069 -111.211 -1.65695 -111.211 164.307 -140.633 -1.65695 -140.633 111.684 GPRESSURE: 46279500 148.165 -156.559 28.153 -34.5881 204.802 -58.6325 56.6993 4.97534 166.463 PRESSAVG: 46279500 -19.2522 5.94997 -6.70458 5.94997 12.6033 6.03313 -6.70458 6.03313 12.1791 GPRESSAVG: 46279500 -20.0451 6.98628 -4.53203 8.34832 12.8736 6.11232 -6.74923 5.17 12.9512 TIMING: 46279500 CPU: 70414.3, 0.00929763/step Wall: 70414.3, 0.00929763/step, 9.60884 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46279500 1845.0397 10372.9706 6917.9330 90.0241 -81570.2124 682.8328 0.0000 0.0000 24512.9549 -37148.4573 311.5138 -61661.4122 -36967.2946 310.3097 146.0201 173.1432 350149.0962 1.8434 1.9266 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 -306.236 -96.8562 111.926 -96.8562 -422.223 -8.5239 111.926 -8.5239 333.384 GPRESSURE: 46280000 -239.305 122.114 112.019 -59.4358 -265.362 179.201 -13.7246 0.440377 194.091 PRESSAVG: 46280000 -27.823 7.87194 6.65971 7.87194 13.318 54.5566 6.65971 54.5566 -3.01743 GPRESSAVG: 46280000 -28.5208 7.38947 7.31136 7.89769 11.5444 54.4092 4.3138 53.0041 -2.57941 TIMING: 46280000 CPU: 70419, 0.00933635/step Wall: 70419, 0.00933635/step, 9.64757 hours remaining, 3926.460938 MB of memory 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 1873.9927 10316.5798 6911.8813 88.6689 -80938.2651 309.2878 0.0000 0.0000 24273.2615 -37164.5931 308.4678 -61437.8546 -36984.8483 309.1337 -131.6918 -103.5254 349456.3445 -5.8408 -6.5186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46280000 PRESSURE: 46280500 -290.444 -50.3047 -180.444 -50.3047 113.164 374.921 -180.444 374.921 -322.372 GPRESSURE: 46280500 -276.26 20.5574 -148.305 85.693 152.595 288.548 -147.395 434.141 -390.374 PRESSAVG: 46280500 -48.1219 -1.4054 -16.2096 -1.4054 18.6682 0.288684 -16.2096 0.288684 32.5425 GPRESSAVG: 46280500 -48.6713 -3.18319 -16.6198 -0.725996 17.6295 2.23971 -13.6861 0.148093 32.271 TIMING: 46280500 CPU: 70423.6, 0.00924236/step Wall: 70423.6, 0.00924236/step, 9.54916 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46280500 1890.3347 10353.1591 6938.3443 94.3205 -81040.0188 668.7080 0.0000 0.0000 24376.4581 -36718.6941 309.7792 -61095.1523 -36534.8800 310.4812 -166.5509 -171.3465 350515.9423 1.0296 0.4097 LDB: ============= START OF LOAD BALANCING ============== 70429.7 LDB: ============== END OF LOAD BALANCING =============== 70429.7 LDB: =============== DONE WITH MIGRATION ================ 70429.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70430.1 LDB: Largest compute 3083 load 0.043570 is 13.3% of average load 0.327180 LDB: Average compute 0.011215 is 3.4% of average load 0.327180 LDB: TIME 70430.1 LOAD: AVG 0.32718 MAX 0.350757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70430.1 LOAD: AVG 0.32718 MAX 0.350757 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70430.1 LOAD: AVG 0.32718 MAX 0.344845 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70430.1 LDB: =============== DONE WITH MIGRATION ================ 70430.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46281000 -153.39 53.7267 196.862 53.7267 95.161 269.792 196.862 269.792 287.821 GPRESSURE: 46281000 -44.5741 13.0062 297.396 70.2621 85.0256 222.731 211.062 438.586 254.65 PRESSAVG: 46281000 16.5037 -15.992 3.48917 -15.992 -44.9978 9.45895 3.48917 9.45895 9.1925 GPRESSAVG: 46281000 16.9043 -15.2294 4.47331 -18.263 -44.6122 8.85123 3.53369 11.8174 10.4944 TIMING: 46281000 CPU: 70428.2, 0.00919885/step Wall: 70428.2, 0.00919885/step, 9.50293 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46281000 1865.6399 10471.8419 6919.3680 83.0749 -81602.1987 744.4498 0.0000 0.0000 24414.5991 -37103.2251 310.2639 -61517.8242 -36921.1561 310.0785 76.5308 98.3670 349091.3973 -6.4339 -5.7378 PRESSURE: 46281500 197.717 289.205 55.4825 289.205 295.044 176.334 55.4825 176.334 -4.02057 GPRESSURE: 46281500 112.53 167.757 -34.3415 268.506 422.531 186.772 143.841 486.313 -0.00609253 PRESSAVG: 46281500 26.2139 -29.4507 27.7643 -29.4507 -15.9354 18.8523 27.7643 18.8523 -4.19058 GPRESSAVG: 46281500 25.3223 -29.3751 26.8637 -29.5998 -16.6254 18.164 27.3071 18.7304 -4.60326 TIMING: 46281500 CPU: 70432.8, 0.00924625/step Wall: 70432.8, 0.00924625/step, 9.5506 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46281500 1924.7867 10323.8937 6944.1722 67.9038 -81616.1841 755.4914 0.0000 0.0000 24344.2069 -37255.7293 309.3693 -61599.9362 -37079.5206 309.9796 162.9135 178.3517 349875.2333 2.0293 1.3646 PRESSURE: 46282000 -279.53 -244.07 -446.63 -244.07 -84.1401 285.924 -446.63 285.924 -258.406 GPRESSURE: 46282000 -397.104 -132.372 -394.81 -235.51 167.294 185.465 -366.081 383.844 -297.484 PRESSAVG: 46282000 30.1214 -16.3886 4.2726 -16.3886 10.025 4.65463 4.2726 4.65463 -16.5812 GPRESSAVG: 46282000 30.8219 -17.0207 4.16362 -14.8984 9.11168 2.8542 4.6922 4.33311 -14.777 TIMING: 46282000 CPU: 70437.5, 0.00931034/step Wall: 70437.5, 0.00931034/step, 9.61551 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46282000 1884.8755 10435.6838 6884.3505 105.6432 -81602.5515 711.2913 0.0000 0.0000 24468.2436 -37112.4634 310.9456 -61580.7070 -36932.2432 310.0982 -207.3587 -175.7644 350203.3071 7.8551 8.3855 PRESSURE: 46282500 -427.785 -120.372 426.306 -120.372 526.928 143.335 426.306 143.335 -757.158 GPRESSURE: 46282500 -388.416 79.6804 406.682 -36.0148 392.623 159.473 202.336 158.121 -572.291 PRESSAVG: 46282500 -18.3713 -1.06375 27.9635 -1.06375 -32.0906 42.3121 27.9635 42.3121 -25.1412 GPRESSAVG: 46282500 -18.7581 -0.624322 27.8702 -1.38599 -32.1828 43.1283 26.269 40.5576 -24.5333 TIMING: 46282500 CPU: 70442.1, 0.00925213/step Wall: 70442.1, 0.00925213/step, 9.55411 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46282500 1929.5683 10395.9317 6939.4252 92.5711 -81304.2552 462.9050 0.0000 0.0000 24290.6212 -37193.2328 308.6884 -61483.8540 -37008.5641 309.7080 -219.3386 -189.3612 350362.6625 -25.2010 -25.1581 LDB: ============= START OF LOAD BALANCING ============== 70444.5 LDB: ============== END OF LOAD BALANCING =============== 70444.5 LDB: =============== DONE WITH MIGRATION ================ 70444.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70444.9 LDB: Largest compute 454 load 0.042973 is 13.1% of average load 0.328297 LDB: Average compute 0.011210 is 3.4% of average load 0.328297 LDB: TIME 70444.9 LOAD: AVG 0.328297 MAX 0.352344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70444.9 LOAD: AVG 0.328297 MAX 0.352344 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70444.9 LOAD: AVG 0.328297 MAX 0.345886 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70444.9 LDB: =============== DONE WITH MIGRATION ================ 70444.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46283000 -157.389 201.566 -149.954 201.566 832.188 -209.645 -149.954 -209.645 40.5699 GPRESSURE: 46283000 -77.7731 258.248 -16.6151 115.246 837.107 -182.982 -258.429 -167.385 -30.2136 PRESSAVG: 46283000 -50.8752 -47.9295 17.6892 -47.9295 64.3891 -31.5971 17.6892 -31.5971 -21.9011 GPRESSAVG: 46283000 -52.7676 -45.4732 17.9447 -48.0354 65.3702 -30.7867 18.5856 -32.0201 -22.061 TIMING: 46283000 CPU: 70446.7, 0.00922776/step Wall: 70446.7, 0.00922776/step, 9.52766 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46283000 1890.0840 10378.8926 6903.5878 89.3405 -81347.1361 537.6026 0.0000 0.0000 24197.3879 -37350.2405 307.5036 -61547.6284 -37165.4905 308.7308 238.4562 243.0400 349882.4096 -2.7957 -3.1528 PRESSURE: 46283500 288.091 122.252 -55.811 122.252 156.262 154.131 -55.811 154.131 29.5331 GPRESSURE: 46283500 191.148 179.666 -205.21 118.023 279.62 146.481 -13.7822 166.629 36.9383 PRESSAVG: 46283500 -12.0552 -49.6354 20.9572 -49.6354 32.6263 -33.2458 20.9572 -33.2458 18.0294 GPRESSAVG: 46283500 -10.9888 -52.7006 20.0881 -50.0741 31.7982 -33.8032 21.1212 -32.9638 16.8889 TIMING: 46283500 CPU: 70451.3, 0.00922203/step Wall: 70451.3, 0.00922202/step, 9.52046 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46283500 1916.8434 10314.9998 6941.3100 89.9482 -81302.2008 580.8042 0.0000 0.0000 24364.8299 -37093.4653 309.6314 -61458.2952 -36916.7644 309.6502 157.9618 169.2355 350043.3087 12.8668 12.5661 PRESSURE: 46284000 -60.5323 214.727 -307.817 214.727 16.8362 -131.738 -307.817 -131.738 649.075 GPRESSURE: 46284000 -42.2581 139.754 -262.158 174.722 111.411 -43.8472 -115.879 -77.6267 608.994 PRESSAVG: 46284000 -33.7151 27.597 -30.1185 27.597 31.9828 -30.3931 -30.1185 -30.3931 11.5878 GPRESSAVG: 46284000 -34.7827 25.9966 -30.0644 29.7109 31.2127 -29.5678 -27.6747 -29.9372 12.2852 TIMING: 46284000 CPU: 70456, 0.0092809/step Wall: 70456, 0.0092809/step, 9.57996 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46284000 1855.3765 10378.3485 6929.8414 92.4245 -81496.3442 586.0155 0.0000 0.0000 24332.2294 -37322.1085 309.2171 -61654.3379 -37144.5091 309.9703 201.7929 226.0489 348295.9653 3.2852 2.9051 LDB: ============= START OF LOAD BALANCING ============== 70459.3 LDB: ============== END OF LOAD BALANCING =============== 70459.3 LDB: =============== DONE WITH MIGRATION ================ 70459.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70459.7 LDB: Largest compute 3084 load 0.045746 is 13.9% of average load 0.328726 LDB: Average compute 0.011279 is 3.4% of average load 0.328726 LDB: TIME 70459.7 LOAD: AVG 0.328726 MAX 0.359771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70459.7 LOAD: AVG 0.328726 MAX 0.359771 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70459.7 LOAD: AVG 0.328726 MAX 0.346361 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70459.7 LDB: =============== DONE WITH MIGRATION ================ 70459.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46284500 -528.784 206.775 202.065 206.775 525.159 -239.59 202.065 -239.59 -137.596 GPRESSURE: 46284500 -410.769 261.086 164.546 160.15 398.812 -204.749 256.793 -297.44 -54.2079 PRESSAVG: 46284500 -88.5144 -61.9485 12.0581 -61.9485 57.3714 -2.6806 12.0581 -2.6806 42.1 GPRESSAVG: 46284500 -87.6179 -64.1849 13.6645 -63.2759 59.0829 -2.65252 10.6579 -5.12734 43.3019 TIMING: 46284500 CPU: 70460.6, 0.00927114/step Wall: 70460.6, 0.00927114/step, 9.56859 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46284500 1861.8200 10476.1826 6820.4787 95.5819 -81552.1491 610.0740 0.0000 0.0000 24483.5443 -37204.4675 311.1401 -61688.0118 -37034.1588 309.1814 -47.0739 -22.0550 348707.9434 3.6523 4.9223 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 -93.8408 -324.496 4.85509 -324.496 -235.595 -503.749 4.85509 -503.749 391.548 GPRESSURE: 46285000 26.0239 -109.172 43.4604 -263.556 -90.8779 -514.04 -10.0179 -265.064 204.213 PRESSAVG: 46285000 -34.8125 -33.3971 -22.6756 -33.3971 64.8051 6.99645 -22.6756 6.99645 22.8633 GPRESSAVG: 46285000 -35.254 -31.4376 -22.6434 -35.427 64.4302 7.90932 -20.4131 9.22998 23.0874 TIMING: 46285000 CPU: 70465.2, 0.00929449/step Wall: 70465.2, 0.0092945/step, 9.5914 hours remaining, 3926.460938 MB of memory 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 1873.6952 10367.1187 6858.3542 85.6767 -81260.7090 480.6842 0.0000 0.0000 24382.1844 -37212.9955 309.8520 -61595.1799 -37035.0915 309.3703 20.7041 46.4531 350181.6713 17.6186 17.4212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46285000 PRESSURE: 46285500 -389.263 230.59 -47.5214 230.59 -88.75 -23.1753 -47.5214 -23.1753 -457.623 GPRESSURE: 46285500 -313.831 201.093 -106.97 371.853 -50.5056 -10.9264 -52.1263 112.756 -476.029 PRESSAVG: 46285500 -44.2785 32.5253 -47.6889 32.5253 31.0152 -25.986 -47.6889 -25.986 1.51163 GPRESSAVG: 46285500 -46.7677 32.903 -47.808 30.5794 32.2307 -27.6967 -48.9249 -27.8432 0.743829 TIMING: 46285500 CPU: 70469.9, 0.00929274/step Wall: 70469.9, 0.00929274/step, 9.58831 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46285500 1893.0603 10421.6699 6876.4399 90.1005 -81275.8114 507.0583 0.0000 0.0000 24443.3827 -37044.0998 310.6297 -61487.4825 -36868.6782 309.3498 -311.8788 -280.1221 349544.0086 -3.9172 -4.5977 LDB: ============= START OF LOAD BALANCING ============== 70474.2 LDB: ============== END OF LOAD BALANCING =============== 70474.2 LDB: =============== DONE WITH MIGRATION ================ 70474.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70474.6 LDB: Largest compute 3083 load 0.046625 is 14.2% of average load 0.328959 LDB: Average compute 0.011258 is 3.4% of average load 0.328959 LDB: TIME 70474.6 LOAD: AVG 0.328959 MAX 0.355903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70474.6 LOAD: AVG 0.328959 MAX 0.355903 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70474.6 LOAD: AVG 0.328959 MAX 0.346847 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70474.6 LDB: =============== DONE WITH MIGRATION ================ 70474.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46286000 -87.5509 -209.444 -108.133 -209.444 498.164 -259.472 -108.133 -259.472 -202.013 GPRESSURE: 46286000 8.20954 -226.822 -187.478 -135.442 468.679 -166.537 -1.28209 -252.042 -193.032 PRESSAVG: 46286000 -79.6769 -6.67963 3.31333 -6.67963 41.0733 -64.6638 3.31333 -64.6638 2.53027 GPRESSAVG: 46286000 -81.0147 -8.07728 3.99866 -6.62563 40.3634 -66.1532 4.64946 -64.0097 2.67837 TIMING: 46286000 CPU: 70474.5, 0.00931346/step Wall: 70474.5, 0.00931346/step, 9.60838 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46286000 1886.3335 10336.6808 6906.9966 91.4714 -81362.3276 582.9988 0.0000 0.0000 24215.9627 -37341.8838 307.7396 -61557.8465 -37167.2674 309.0357 69.5333 94.6188 350849.7633 -12.0245 -12.6576 PRESSURE: 46286500 301.003 162.888 201.108 162.888 259.37 -40.1518 201.108 -40.1518 967.553 GPRESSURE: 46286500 242.287 -11.4903 235.017 170.442 323.177 19.8625 269.924 -74.2529 950.122 PRESSAVG: 46286500 -43.5049 -16.6857 -4.17372 -16.6857 29.7146 -68.7095 -4.17372 -68.7095 22.0824 GPRESSAVG: 46286500 -44.903 -17.1873 -4.13447 -15.5454 27.8865 -68.1993 -5.73571 -66.1897 22.5105 TIMING: 46286500 CPU: 70479.2, 0.00926778/step Wall: 70479.2, 0.00926778/step, 9.55997 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46286500 1894.4691 10322.9542 6914.5880 86.1557 -81579.7472 606.1407 0.0000 0.0000 24316.4200 -37439.0195 309.0162 -61755.4395 -37262.5585 308.7320 509.3088 505.1955 349632.4168 2.7640 1.8314 PRESSURE: 46287000 -28.6923 181.167 -201.933 181.167 203.592 82.1825 -201.933 82.1825 385.064 GPRESSURE: 46287000 -32.1649 277.779 -44.1436 161.179 160.586 62.1198 -204.869 237.001 492.139 PRESSAVG: 46287000 -67.2623 14.6318 6.30898 14.6318 86.9757 -46.3067 6.30898 -46.3067 2.84213 GPRESSAVG: 46287000 -66.2706 11.5862 4.69762 16.7247 88.7549 -45.7606 6.42575 -45.5022 1.78252 TIMING: 46287000 CPU: 70483.8, 0.00933163/step Wall: 70483.8, 0.00933163/step, 9.62454 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46287000 1913.1969 10420.5368 6915.4152 83.6356 -81678.2281 738.8168 0.0000 0.0000 24248.7866 -37357.8402 308.1567 -61606.6268 -37184.5324 308.2874 186.6545 206.8534 349673.4629 7.5185 8.0889 LDB: ============= START OF LOAD BALANCING ============== 70489.1 LDB: ============== END OF LOAD BALANCING =============== 70489.1 LDB: =============== DONE WITH MIGRATION ================ 70489.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70489.5 LDB: Largest compute 3083 load 0.044170 is 13.4% of average load 0.328688 LDB: Average compute 0.011228 is 3.4% of average load 0.328688 LDB: TIME 70489.5 LOAD: AVG 0.328688 MAX 0.352841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70489.5 LOAD: AVG 0.328688 MAX 0.352841 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70489.5 LOAD: AVG 0.328688 MAX 0.34524 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70489.5 LDB: =============== DONE WITH MIGRATION ================ 70489.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46287500 -225.804 -190.581 -155.237 -190.581 -70.4072 -33.6597 -155.237 -33.6597 -72.3633 GPRESSURE: 46287500 -90.2876 -125.575 -184.014 -233.237 -18.2404 49.9246 -83.143 -173.015 -170.196 PRESSAVG: 46287500 27.6061 -3.18521 26.0587 -3.18521 63.8025 4.90227 26.0587 4.90227 19.2068 GPRESSAVG: 46287500 27.4847 -2.65838 24.9647 -2.93545 62.2304 5.88957 26.0237 4.18002 18.1851 TIMING: 46287500 CPU: 70488.5, 0.00933116/step Wall: 70488.5, 0.00933116/step, 9.62275 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46287500 1879.7278 10463.1173 6851.9733 82.0126 -81475.8703 686.1142 0.0000 0.0000 24273.4312 -37239.4941 308.4699 -61512.9253 -37079.4236 308.8088 -122.8582 -92.9081 349546.1009 36.8718 35.9667 PRESSURE: 46288000 -164.552 -116 -1.45936 -116 -162.24 -348.916 -1.45936 -348.916 -289.689 GPRESSURE: 46288000 -276.821 -34.2531 -44.657 -171.872 -140.545 -403.757 -186.375 -319.534 -144.804 PRESSAVG: 46288000 44.6649 -7.98322 -11.0271 -7.98322 -12.0947 -26.9357 -11.0271 -26.9357 16.3105 GPRESSAVG: 46288000 45.5028 -8.73859 -11.7916 -8.93619 -12.9181 -27.4786 -9.99709 -25.3072 16.6427 TIMING: 46288000 CPU: 70493.2, 0.00933948/step Wall: 70493.2, 0.00933948/step, 9.63004 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46288000 1892.0752 10458.6250 6904.5639 92.7000 -81599.4168 639.7341 0.0000 0.0000 24420.8302 -37190.8883 310.3431 -61611.7185 -37014.8833 310.1086 -205.4935 -187.3898 349432.3237 16.2936 16.4091 PRESSURE: 46288500 -241.4 -42.8712 -296.593 -42.8712 -308.146 -244.902 -296.593 -244.902 -325.761 GPRESSURE: 46288500 -141.146 -41.7075 -278.389 -79.7023 -309.943 -250.98 -184.566 -144.689 -298.92 PRESSAVG: 46288500 -26.2623 -69.4531 -8.14517 -69.4531 50.3839 -66.3348 -8.14517 -66.3348 2.15577 GPRESSAVG: 46288500 -26.3806 -69.3328 -8.76657 -71.8319 50.7265 -64.8935 -5.25202 -64.4682 -0.642049 TIMING: 46288500 CPU: 70497.8, 0.00927461/step Wall: 70497.8, 0.00927461/step, 9.56187 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46288500 1929.6585 10340.1075 6946.9161 97.1630 -81583.0087 776.8531 0.0000 0.0000 24214.6684 -37277.6421 307.7232 -61492.3105 -37103.2772 309.0465 -291.7688 -250.0028 350515.2363 8.7591 7.9013 LDB: ============= START OF LOAD BALANCING ============== 70504 LDB: ============== END OF LOAD BALANCING =============== 70504 LDB: =============== DONE WITH MIGRATION ================ 70504 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70504.4 LDB: Largest compute 502 load 0.044480 is 13.5% of average load 0.330427 LDB: Average compute 0.011285 is 3.4% of average load 0.330427 LDB: TIME 70504.4 LOAD: AVG 0.330427 MAX 0.354149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70504.4 LOAD: AVG 0.330427 MAX 0.354149 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70504.4 LOAD: AVG 0.330427 MAX 0.348099 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70504.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70504.4 PRESSURE: 46289000 -83.3552 -81.1943 -82.4849 -81.1943 -554.555 -155.434 -82.4849 -155.434 -66.6957 GPRESSURE: 46289000 35.7815 -106.296 35.9671 -0.20225 -504.104 -83.8591 -313.709 -153.177 -152.372 PRESSAVG: 46289000 -31.664 -33.2841 -42.264 -33.2841 33.9271 0.19627 -42.264 0.19627 -10.3215 GPRESSAVG: 46289000 -32.0177 -34.8706 -42.4368 -33.3128 33.5641 -0.437848 -42.6717 -1.98133 -12.1976 TIMING: 46289000 CPU: 70502.5, 0.00934735/step Wall: 70502.5, 0.00934735/step, 9.63556 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46289000 1868.5821 10419.0454 6863.6082 80.8633 -81301.6566 381.2086 0.0000 0.0000 24354.4504 -37333.8987 309.4995 -61688.3491 -37162.1664 308.5191 -234.8686 -206.8980 349701.2331 -2.6861 -3.5504 PRESSURE: 46289500 -531.644 44.0302 -219.467 44.0302 146.396 137.955 -219.467 137.955 -52.4903 GPRESSURE: 46289500 -399.232 59.2756 -228.518 13.6788 105.975 68.4858 -28.2234 349.726 -64.8859 PRESSAVG: 46289500 -20.639 6.63282 -87.946 6.63283 69.5425 25.0026 -87.946 25.0026 7.83848 GPRESSAVG: 46289500 -19.9216 7.37563 -86.7105 6.68232 68.8302 25.9696 -87.6436 26.0531 7.00376 TIMING: 46289500 CPU: 70507.1, 0.00921751/step Wall: 70507.1, 0.00921751/step, 9.50044 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46289500 1842.1531 10565.6277 6851.1207 84.7234 -81384.4906 512.7062 0.0000 0.0000 24376.8415 -37151.3181 309.7841 -61528.1596 -36961.8281 309.4059 -145.9128 -119.3810 350315.1711 18.9140 18.6375 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 -630.613 -325.816 -66.6825 -325.816 -326.987 375.501 -66.6825 375.501 -481.645 GPRESSURE: 46290000 -549.711 -141.762 -125.476 -336.635 -362.846 539.549 -58.8946 354.774 -547.938 PRESSAVG: 46290000 -97.5151 -5.22076 -3.79483 -5.22076 98.3438 13.5456 -3.79483 13.5456 19.5038 GPRESSAVG: 46290000 -97.6847 -4.95735 -4.82523 -6.69689 97.9266 13.7373 -3.17817 11.654 17.9937 TIMING: 46290000 CPU: 70511.8, 0.00938324/step Wall: 70511.8, 0.00938324/step, 9.66995 hours remaining, 3926.460938 MB of memory 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 1952.7367 10436.9485 6898.5068 101.8424 -81861.0605 700.8257 0.0000 0.0000 24493.1641 -37277.0364 311.2623 -61770.2005 -37099.6090 310.0354 -479.7483 -486.8317 348705.6632 6.7775 6.0785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46290000 PRESSURE: 46290500 -243.416 373.623 -350.884 373.623 257.567 -269.734 -350.884 -269.734 -7.22253 GPRESSURE: 46290500 -179.191 286.583 -414.976 286.266 191.869 -189.962 -323.792 -34.0584 30.7427 PRESSAVG: 46290500 -79.2079 34.7625 -25.9567 34.7625 43.6883 -45.3229 -25.9567 -45.3229 2.27377 GPRESSAVG: 46290500 -77.3664 33.1979 -26.4274 33.9608 44.4957 -42.2702 -25.3973 -46.4306 1.17438 TIMING: 46290500 CPU: 70516.5, 0.00944337/step Wall: 70516.5, 0.00944337/step, 9.7306 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46290500 1876.9210 10500.8596 6858.5566 87.5527 -81511.2885 605.6762 0.0000 0.0000 24431.0359 -37150.6865 310.4728 -61581.7224 -36970.7207 310.0590 2.3096 14.4738 350054.8444 -11.0819 -10.5655 LDB: ============= START OF LOAD BALANCING ============== 70519 LDB: ============== END OF LOAD BALANCING =============== 70519 LDB: =============== DONE WITH MIGRATION ================ 70519 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70519.3 LDB: Largest compute 454 load 0.045046 is 13.7% of average load 0.328702 LDB: Average compute 0.011237 is 3.4% of average load 0.328702 LDB: TIME 70519.3 LOAD: AVG 0.328702 MAX 0.35516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70519.3 LOAD: AVG 0.328702 MAX 0.35516 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70519.4 LOAD: AVG 0.328702 MAX 0.346493 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70519.4 LDB: =============== DONE WITH MIGRATION ================ 70519.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46291000 -86.2443 249.58 -105.24 249.58 190.604 -23.4053 -105.24 -23.4053 246.409 GPRESSURE: 46291000 56.6724 216.959 -53.54 378.94 99.2392 133.065 -49.5014 -188.933 317.27 PRESSAVG: 46291000 -60.4087 -25.7599 -45.0278 -25.7599 59.8414 -63.9042 -45.0278 -63.9042 -5.41367 GPRESSAVG: 46291000 -60.8569 -27.7395 -43.3687 -26.235 58.9981 -66.0785 -45.9249 -63.3559 -6.14799 TIMING: 46291000 CPU: 70521.2, 0.00929728/step Wall: 70521.2, 0.00929728/step, 9.57878 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46291000 1868.9287 10507.1761 6867.4458 108.4269 -81667.0703 706.5181 0.0000 0.0000 24422.6903 -37185.8844 310.3667 -61608.5747 -37012.9954 310.2583 116.9226 157.7271 349313.5329 -1.9937 -2.6689 PRESSURE: 46291500 320.278 -79.9611 139.675 -79.9611 -232.145 54.8665 139.675 54.8665 220.783 GPRESSURE: 46291500 327.874 52.583 295.56 6.08573 -179.336 73.2528 308.561 116.415 300.788 PRESSAVG: 46291500 -22.5762 -15.5363 21.3083 -15.5363 78.5355 17.3966 21.3083 17.3966 5.74064 GPRESSAVG: 46291500 -22.4825 -15.3632 20.4481 -14.0942 76.4152 18.0563 21.2406 17.5179 6.55054 TIMING: 46291500 CPU: 70525.8, 0.00922866/step Wall: 70525.8, 0.00922866/step, 9.5068 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46291500 1899.4450 10462.9340 6898.3189 94.8819 -81470.1213 532.7731 0.0000 0.0000 24343.7167 -37238.0517 309.3631 -61581.7683 -37058.0622 310.3053 102.9720 149.7755 349098.7042 20.5666 20.1611 PRESSURE: 46292000 715.469 -154.558 158.742 -154.558 409.553 -129.947 158.742 -129.947 135.233 GPRESSURE: 46292000 656.937 -175.476 27.5054 -28.3739 434.62 0.0244413 294.205 -115.506 207.204 PRESSAVG: 46292000 11.3482 40.5094 -24.5515 40.5094 55.8782 -7.81792 -24.5515 -7.81792 13.8233 GPRESSAVG: 46292000 14.303 40.8596 -25.0024 39.9089 55.5916 -8.48882 -23.7989 -10.1482 13.3786 TIMING: 46292000 CPU: 70530.4, 0.00918974/step Wall: 70530.4, 0.00918974/step, 9.46543 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46292000 1911.8507 10376.3508 6891.5153 92.7045 -81732.4407 918.3483 0.0000 0.0000 24363.6485 -37178.0227 309.6164 -61541.6711 -37015.7766 309.0859 420.0850 432.9205 349336.2854 27.0166 27.7577 LDB: ============= START OF LOAD BALANCING ============== 70533.7 LDB: ============== END OF LOAD BALANCING =============== 70533.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70533.8 LDB: ============= START OF LOAD BALANCING ============== 70534.1 LDB: Largest compute 454 load 0.043715 is 13.2% of average load 0.330546 LDB: Average compute 0.011286 is 3.4% of average load 0.330546 LDB: TIME 70534.1 LOAD: AVG 0.330546 MAX 0.353644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70534.1 LOAD: AVG 0.330546 MAX 0.353644 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70534.1 LOAD: AVG 0.330546 MAX 0.348125 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70534.1 LDB: =============== DONE WITH MIGRATION ================ 70534.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46292500 -756.468 113.575 -100.929 113.575 -29.6619 10.2381 -100.929 10.2381 85.1709 GPRESSURE: 46292500 -724.892 109.848 -48.7554 50.141 75.5039 -38.7421 -37.2821 310.128 -35.4123 PRESSAVG: 46292500 -15.6474 -58.7569 14.2895 -58.7569 19.2574 -10.062 14.2895 -10.062 14.5077 GPRESSAVG: 46292500 -18.4125 -58.1782 15.332 -59.404 19.9797 -9.80017 14.9875 -8.73984 15.2395 TIMING: 46292500 CPU: 70535, 0.00924633/step Wall: 70535, 0.00924633/step, 9.52244 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46292500 1886.4561 10360.7446 6888.1178 100.0217 -81387.6142 654.0641 0.0000 0.0000 24467.3097 -37030.9002 310.9338 -61498.2099 -36849.7375 309.5691 -233.6530 -228.2667 349724.7977 6.0392 5.6022 PRESSURE: 46293000 -83.7294 -6.90954 -42.8676 -6.90954 -295.726 -119.54 -42.8676 -119.54 148.684 GPRESSURE: 46293000 -13.3697 58.8191 12.0553 -179.575 -252.561 -136.925 29.0466 -296.687 139.718 PRESSAVG: 46293000 -32.9297 -1.12768 14.9537 -1.12768 15.0766 -16.9674 14.9537 -16.9674 17.0921 GPRESSAVG: 46293000 -31.4458 -1.61469 15.441 -1.31272 12.4091 -16.045 15.5251 -18.3949 15.9632 TIMING: 46293000 CPU: 70539.6, 0.00923084/step Wall: 70539.6, 0.00923084/step, 9.50521 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46293000 1902.5133 10292.1709 6926.4962 87.4061 -81479.1750 653.2385 0.0000 0.0000 24242.6993 -37374.6508 308.0794 -61617.3500 -37205.3295 309.0252 -76.9237 -42.0708 349491.1952 -0.2537 -1.0245 PRESSURE: 46293500 -167.665 294.403 201.23 294.403 270.807 75.9376 201.23 75.9376 -312.587 GPRESSURE: 46293500 -107.022 285.424 209.738 126.182 284.747 -1.79276 199.365 128.665 -363.682 PRESSAVG: 46293500 4.16256 14.1537 -29.1831 14.1537 3.15123 -36.4007 -29.1831 -36.4007 21.7323 GPRESSAVG: 46293500 1.7812 13.3647 -30.4679 14.8095 5.78397 -35.7821 -26.4339 -35.81 19.7659 TIMING: 46293500 CPU: 70544.2, 0.00924467/step Wall: 70544.2, 0.00924467/step, 9.51816 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46293500 1866.7220 10416.2777 6877.3155 94.0864 -81430.6919 559.2096 0.0000 0.0000 24451.4286 -37165.6522 310.7319 -61617.0807 -36982.6512 308.8624 -69.8148 -61.9853 349777.9073 9.6820 9.1104 LDB: ============= START OF LOAD BALANCING ============== 70548.5 LDB: ============== END OF LOAD BALANCING =============== 70548.5 LDB: =============== DONE WITH MIGRATION ================ 70548.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70548.9 LDB: Largest compute 3083 load 0.045396 is 13.8% of average load 0.329005 LDB: Average compute 0.011223 is 3.4% of average load 0.329005 LDB: TIME 70548.9 LOAD: AVG 0.329005 MAX 0.360062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70548.9 LOAD: AVG 0.329005 MAX 0.360062 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70548.9 LOAD: AVG 0.329005 MAX 0.346566 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70548.9 LDB: =============== DONE WITH MIGRATION ================ 70548.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46294000 259.072 112.497 323.416 112.497 225.927 145.594 323.416 145.594 -385.117 GPRESSURE: 46294000 364.797 34.6926 416.946 17.623 190.918 347.231 213.725 225.751 -369.43 PRESSAVG: 46294000 16.326 9.99324 25.7125 9.99324 1.49641 -41.7116 25.7125 -41.7116 -17.6603 GPRESSAVG: 46294000 16.7302 10.5367 27.6593 9.81282 0.780421 -42.3412 26.4814 -41.8381 -16.5022 TIMING: 46294000 CPU: 70548.9, 0.00925937/step Wall: 70548.9, 0.00925937/step, 9.532 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46294000 1870.1687 10474.5871 6856.2618 94.4262 -81456.4601 765.8402 0.0000 0.0000 24502.5021 -36892.6739 311.3810 -61395.1760 -36718.7518 310.4148 33.2941 62.0951 350997.7666 0.0540 0.3361 PRESSURE: 46294500 394.874 173.722 -368.563 173.722 -41.2672 285.586 -368.563 285.586 52.0888 GPRESSURE: 46294500 310.204 -133.667 -436.828 297.896 -7.53341 112.872 -348.684 105.573 191.553 PRESSAVG: 46294500 57.9308 -15.031 43.7898 -15.031 -49.292 -21.004 43.7898 -21.004 12.8198 GPRESSAVG: 46294500 57.5067 -16.8858 42.842 -13.9365 -50.7316 -20.2872 41.8048 -20.9619 13.5132 TIMING: 46294500 CPU: 70553.5, 0.00921207/step Wall: 70553.5, 0.00921207/step, 9.48204 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46294500 1919.9144 10389.4204 6880.9286 95.8704 -81382.9779 776.7760 0.0000 0.0000 24481.5967 -36838.4714 311.1153 -61320.0681 -36660.5530 311.9736 135.2317 164.7410 350610.0163 7.1529 6.7628 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 -16.0173 -34.6541 -302.963 -34.6541 -337.141 -145.779 -302.963 -145.779 588.459 GPRESSURE: 46295000 79.6056 81.8189 -43.9825 -103.046 -366.663 -39.8176 -199.307 -109.42 586.501 PRESSAVG: 46295000 5.16692 32.365 -28.8151 32.365 35.0175 -7.66484 -28.8151 -7.66484 -3.66376 GPRESSAVG: 46295000 5.41043 32.4517 -26.6387 32.9575 35.1174 -7.3321 -28.8407 -7.73891 -3.0168 TIMING: 46295000 CPU: 70558.1, 0.00933718/step Wall: 70558.1, 0.00933718/step, 9.60952 hours remaining, 3926.460938 MB of memory 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 1900.3210 10412.1726 6927.8633 93.8814 -81634.9373 750.9749 0.0000 0.0000 24617.0323 -36932.6919 312.8364 -61549.7242 -36760.3459 310.8361 78.4336 99.8144 350825.2534 12.1736 12.5037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46295000 LDB: ============= START OF LOAD BALANCING ============== 70563.4 LDB: ============== END OF LOAD BALANCING =============== 70563.4 LDB: =============== DONE WITH MIGRATION ================ 70563.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70563.8 LDB: Largest compute 3084 load 0.042515 is 12.9% of average load 0.329150 LDB: Average compute 0.011218 is 3.4% of average load 0.329150 LDB: TIME 70563.8 LOAD: AVG 0.32915 MAX 0.357483 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70563.8 LOAD: AVG 0.32915 MAX 0.357483 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70563.8 LOAD: AVG 0.32915 MAX 0.34679 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70563.8 LDB: =============== DONE WITH MIGRATION ================ 70563.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46295500 -293.027 312.724 78.0483 312.724 -87.9795 106.066 78.0483 106.066 684.982 GPRESSURE: 46295500 -389.158 184.729 131.192 241.992 4.70154 57.6048 -88.7341 162.398 750.63 PRESSAVG: 46295500 -13.4593 26.7175 16.4202 26.7175 38.7191 28.5588 16.4202 28.5588 21.0921 GPRESSAVG: 46295500 -13.7814 27.5847 14.6813 27.2482 39.3276 26.057 17.3852 28.6972 20.7692 TIMING: 46295500 CPU: 70562.8, 0.00933852/step Wall: 70562.8, 0.00933853/step, 9.6096 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46295500 1958.7951 10395.2185 6875.1511 92.8947 -81414.3469 703.6667 0.0000 0.0000 24338.3084 -37050.3123 309.2944 -61388.6207 -36874.4158 310.5372 101.3252 122.0577 349420.2895 15.4506 15.4384 PRESSURE: 46296000 139.459 -248.45 243.104 -248.45 -30.0725 -77.9945 243.104 -77.9945 191.025 GPRESSURE: 46296000 179.78 -135.583 147.255 -359.421 -106.518 -157.314 228.241 -17.413 372.286 PRESSAVG: 46296000 5.63748 -43.7922 -28.6746 -43.7922 41.2575 -16.1804 -28.6746 -16.1804 26.5497 GPRESSAVG: 46296000 5.49553 -42.9047 -26.9381 -43.355 39.4202 -16.7741 -29.1585 -15.3591 26.4007 TIMING: 46296000 CPU: 70567.4, 0.00924499/step Wall: 70567.4, 0.00924499/step, 9.51207 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46296000 1871.8200 10425.5106 6952.5741 87.8465 -81424.1645 565.4345 0.0000 0.0000 24335.2943 -37185.6846 309.2561 -61520.9789 -37003.0642 309.7617 100.1374 148.5159 350341.2152 24.4816 23.7721 PRESSURE: 46296500 108.859 206.764 -40.3458 206.764 -43.1194 79.8656 -40.3458 79.8656 423.345 GPRESSURE: 46296500 19.3945 63.0334 -37.6399 204.491 -7.77901 25.5899 81.4372 37.6732 544.947 PRESSAVG: 46296500 11.9691 -54.3175 25.7635 -54.3175 -33.7401 -30.2789 25.7635 -30.2789 12.6938 GPRESSAVG: 46296500 10.9083 -54.6103 26.0966 -52.8612 -33.4813 -29.7945 25.4892 -32.93 10.6505 TIMING: 46296500 CPU: 70572.1, 0.00928231/step Wall: 70572.1, 0.00928231/step, 9.54918 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46296500 1885.7550 10376.3621 6905.0656 101.8979 -81653.3907 936.5058 0.0000 0.0000 24315.0198 -37132.7844 308.9984 -61447.8042 -36961.2500 309.2582 163.0281 185.5208 350498.5039 -3.0257 -3.9742 LDB: ============= START OF LOAD BALANCING ============== 70578.2 LDB: ============== END OF LOAD BALANCING =============== 70578.2 LDB: =============== DONE WITH MIGRATION ================ 70578.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70578.6 LDB: Largest compute 454 load 0.044506 is 13.5% of average load 0.328976 LDB: Average compute 0.011231 is 3.4% of average load 0.328976 LDB: TIME 70578.6 LOAD: AVG 0.328976 MAX 0.35517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70578.6 LOAD: AVG 0.328976 MAX 0.35517 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70578.6 LOAD: AVG 0.328976 MAX 0.345939 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70578.6 LDB: =============== DONE WITH MIGRATION ================ 70578.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46297000 124.558 120.545 73.6058 120.545 -180.658 -129.187 73.6058 -129.187 -72.7288 GPRESSURE: 46297000 73.9932 147.662 21.6835 209.124 -124.342 -217.497 107.819 -289.469 -56.2261 PRESSAVG: 46297000 41.5667 -32.8861 8.1326 -32.8861 -1.14376 0.401193 8.1326 0.401193 29.3182 GPRESSAVG: 46297000 41.1312 -33.5186 8.28977 -33.6506 -0.597938 0.0550006 7.03979 1.82545 29.9576 TIMING: 46297000 CPU: 70576.7, 0.00933402/step Wall: 70576.7, 0.00933402/step, 9.60107 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46297000 1928.3937 10483.7476 6898.1962 82.9548 -81637.9700 740.1759 0.0000 0.0000 24376.8176 -37127.6842 309.7838 -61504.5018 -36952.4417 309.0183 -42.9429 -35.5251 350319.8659 23.2470 23.4970 PRESSURE: 46297500 349.277 121.406 180.578 121.406 580.585 79.2237 180.578 79.2237 -204.6 GPRESSURE: 46297500 296.495 163.982 34.5865 125.697 546.661 274.48 44.5134 107.66 -86.2739 PRESSAVG: 46297500 9.14047 -39.3767 55.8528 -39.3767 45.6322 30.621 55.8528 30.621 -17.5676 GPRESSAVG: 46297500 8.51175 -43.1075 56.7309 -38.8828 44.6155 29.2787 54.0166 33.8603 -16.2381 TIMING: 46297500 CPU: 70581.3, 0.00921701/step Wall: 70581.3, 0.00921702/step, 9.47944 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46297500 1889.9863 10353.0675 6835.8863 88.4720 -81310.5512 712.1509 0.0000 0.0000 24523.5239 -36907.4643 311.6481 -61430.9882 -36716.5243 309.3765 241.7542 252.2939 350835.0414 12.4017 12.2964 PRESSURE: 46298000 -692.197 77.8964 105.405 77.8964 -0.90308 198.858 105.405 198.858 -124.441 GPRESSURE: 46298000 -603.458 -59.7241 230.395 344.403 -30.7319 233.374 38.7283 191.918 -123.558 PRESSAVG: 46298000 -53.4409 2.14894 -31.9521 2.14894 -13.8471 -13.1522 -31.9521 -13.1522 -25.3318 GPRESSAVG: 46298000 -53.2609 1.47427 -30.6743 2.90431 -15.1406 -11.609 -32.3084 -13.1609 -25.7126 TIMING: 46298000 CPU: 70586, 0.00924968/step Wall: 70586, 0.00924968/step, 9.51175 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46298000 1855.3804 10342.6245 6850.2859 86.3872 -81640.4813 853.6724 0.0000 0.0000 24359.6750 -37292.4559 309.5659 -61652.1309 -37111.9864 308.7929 -272.5136 -252.5825 350677.7868 -30.8733 -31.3714 PRESSURE: 46298500 -247.553 -39.0315 36.5486 -39.0315 -14.415 257.605 36.5486 257.605 -348.017 GPRESSURE: 46298500 -288.293 -268.97 68.4877 -58.5016 41.9765 190.711 -87.3134 212.471 -320.448 PRESSAVG: 46298500 -4.01418 22.7432 -13.1723 22.7432 13.2106 -13.0065 -13.1723 -13.0065 13.253 GPRESSAVG: 46298500 -6.27767 22.5837 -12.8078 22.7991 14.0759 -15.3782 -11.2294 -12.4839 12.1264 TIMING: 46298500 CPU: 70590.6, 0.00928988/step Wall: 70590.6, 0.00928988/step, 9.5518 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46298500 1926.6972 10298.8476 6827.6145 90.0811 -81634.9954 754.9425 0.0000 0.0000 24326.6169 -37410.1955 309.1458 -61736.8124 -37242.8305 308.7772 -203.3282 -188.9216 350564.5206 7.4831 6.6415 LDB: ============= START OF LOAD BALANCING ============== 70593.1 LDB: ============== END OF LOAD BALANCING =============== 70593.1 LDB: =============== DONE WITH MIGRATION ================ 70593.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70593.4 LDB: Largest compute 3083 load 0.043981 is 13.4% of average load 0.328392 LDB: Average compute 0.011236 is 3.4% of average load 0.328392 LDB: TIME 70593.4 LOAD: AVG 0.328392 MAX 0.350446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70593.4 LOAD: AVG 0.328392 MAX 0.350446 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70593.4 LOAD: AVG 0.328392 MAX 0.346021 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70593.5 LDB: =============== DONE WITH MIGRATION ================ 70593.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46299000 -72.3212 -131.154 -157.515 -131.154 232.26 247.297 -157.515 247.297 96.1484 GPRESSURE: 46299000 -126.544 -101.682 -96.3609 -14.0963 285.197 103.132 -206.953 276.083 97.8693 PRESSAVG: 46299000 2.38474 -7.57758 11.7788 -7.57758 75.4827 36.5924 11.7788 36.5924 40.0503 GPRESSAVG: 46299000 3.45299 -7.48907 11.1298 -6.20534 75.2065 36.0058 12.3466 37.8136 41.046 TIMING: 46299000 CPU: 70595.2, 0.00928309/step Wall: 70595.2, 0.00928309/step, 9.54353 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46299000 1857.8475 10312.9504 6894.4169 89.3589 -81549.8760 641.6659 0.0000 0.0000 24494.7666 -37258.8698 311.2827 -61753.6365 -37069.5456 309.2910 85.3623 85.5076 349816.8077 39.3059 39.9018 PRESSURE: 46299500 105.956 105.83 130.209 105.83 -202.027 -155.966 130.209 -155.966 440.287 GPRESSURE: 46299500 -84.7778 77.3067 143.71 39.25 -105.038 -247.267 47.1313 -169.353 573.688 PRESSAVG: 46299500 52.117 -29.5173 -38.2572 -29.5173 -70.7446 16.2192 -38.2572 16.2192 -20.2879 GPRESSAVG: 46299500 53.0397 -29.7856 -40.2551 -29.8036 -71.7782 16.353 -38.261 18.3756 -20.1682 TIMING: 46299500 CPU: 70599.9, 0.00931502/step Wall: 70599.9, 0.00931502/step, 9.57506 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46299500 1890.4744 10379.2826 6870.6706 93.2130 -81642.6053 735.4195 0.0000 0.0000 24453.3245 -37220.2207 310.7560 -61673.5453 -37044.6409 309.1329 114.7388 127.9574 351467.4980 -12.9718 -12.9689 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 -223.553 -306.284 -53.7385 -306.284 -548.645 46.5128 -53.7385 46.5128 539.629 GPRESSURE: 46300000 -235.347 -362.852 -33.3277 -215.645 -292.125 67.6222 -176.302 89.0165 304.076 PRESSAVG: 46300000 65.5042 -26.7444 -13.3605 -26.7444 -10.7068 22.9359 -13.3605 22.9359 -0.72762 GPRESSAVG: 46300000 66.4093 -27.0871 -14.1302 -26.1194 -9.02437 21.0358 -12.1362 21.8612 -1.653 TIMING: 46300000 CPU: 70604.6, 0.00938778/step Wall: 70604.6, 0.00938778/step, 9.64855 hours remaining, 3926.460938 MB of memory 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 1918.8797 10369.5325 6871.1094 84.1374 -81379.5599 623.0884 0.0000 0.0000 24435.8738 -37076.9387 310.5343 -61512.8125 -36905.2113 309.7885 -77.5228 -74.4653 350813.6747 18.0232 18.5773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46300000 LDB: ============= START OF LOAD BALANCING ============== 70608 LDB: ============== END OF LOAD BALANCING =============== 70608 LDB: =============== DONE WITH MIGRATION ================ 70608 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70608.4 LDB: Largest compute 798 load 0.043562 is 13.3% of average load 0.328003 LDB: Average compute 0.011202 is 3.4% of average load 0.328003 LDB: TIME 70608.4 LOAD: AVG 0.328003 MAX 0.354573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70608.4 LOAD: AVG 0.328003 MAX 0.354573 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70608.4 LOAD: AVG 0.328003 MAX 0.345726 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70608.4 LDB: =============== DONE WITH MIGRATION ================ 70608.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46300500 535.907 199.029 -86.4515 199.029 587.183 17.6723 -86.4515 17.6723 374.674 GPRESSURE: 46300500 522.324 -6.11105 -3.08356 129.551 674.932 -11.8363 -160.324 13.5676 391.365 PRESSAVG: 46300500 -33.8962 33.0137 -13.4855 33.0137 57.8253 36.6058 -13.4855 36.6058 26.0809 GPRESSAVG: 46300500 -34.448 31.4094 -13.2775 32.3817 58.3371 35.8159 -15.0418 38.9863 26.7534 TIMING: 46300500 CPU: 70609.3, 0.0093796/step Wall: 70609.3, 0.0093796/step, 9.63885 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46300500 1843.4076 10267.7877 6912.3658 90.2781 -81888.2162 906.6111 0.0000 0.0000 24628.9084 -37238.8574 312.9874 -61867.7658 -37057.1610 309.9764 499.2547 529.5401 348960.1053 16.6700 16.8808 PRESSURE: 46301000 -241.895 219.298 153.623 219.298 -572.98 -157.215 153.623 -157.215 -463.696 GPRESSURE: 46301000 -196.981 126.538 163.419 222.509 -583.716 -159.904 297.275 -302.708 -443.883 PRESSAVG: 46301000 54.3122 13.3772 -41.5908 13.3772 -30.5189 -18.72 -41.5908 -18.72 -21.6185 GPRESSAVG: 46301000 54.1104 12.2335 -42.3878 9.9641 -31.0369 -18.7053 -40.1909 -19.0504 -21.0281 TIMING: 46301000 CPU: 70613.9, 0.00927761/step Wall: 70613.9, 0.00927761/step, 9.53274 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46301000 1948.1776 10519.8249 6874.3018 89.2918 -81342.6336 497.8760 0.0000 0.0000 24386.1382 -37027.0233 309.9022 -61413.1615 -36865.9763 309.5540 -426.1904 -408.1933 349971.5536 0.7249 0.6818 PRESSURE: 46301500 -637.634 41.3539 79.5472 41.3539 564.904 -207.99 79.5472 -207.99 243.485 GPRESSURE: 46301500 -490.939 52.064 216.69 245.267 469.412 -213.154 173.116 -167.583 217.598 PRESSAVG: 46301500 -0.954253 2.74184 -31.4376 2.74184 -38.4213 -15.8848 -31.4376 -15.8848 21.536 GPRESSAVG: 46301500 -1.34333 3.46113 -29.9836 2.07765 -38.4408 -17.996 -30.6557 -15.4915 21.7383 TIMING: 46301500 CPU: 70618.5, 0.00921655/step Wall: 70618.5, 0.00921655/step, 9.46872 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46301500 1868.8181 10440.6502 6833.6413 77.4385 -81535.1138 775.4541 0.0000 0.0000 24451.7030 -37087.4088 310.7354 -61539.1118 -36900.6080 309.4802 56.9182 65.3569 351459.0184 -5.9465 -6.0153 LDB: ============= START OF LOAD BALANCING ============== 70622.8 LDB: ============== END OF LOAD BALANCING =============== 70622.8 LDB: =============== DONE WITH MIGRATION ================ 70622.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70623.2 LDB: Largest compute 3084 load 0.042402 is 12.9% of average load 0.328286 LDB: Average compute 0.011218 is 3.4% of average load 0.328286 LDB: TIME 70623.2 LOAD: AVG 0.328286 MAX 0.356871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70623.2 LOAD: AVG 0.328286 MAX 0.356871 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70623.2 LOAD: AVG 0.328286 MAX 0.345193 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70623.2 LDB: =============== DONE WITH MIGRATION ================ 70623.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46302000 -133.91 -58.9945 -10.6362 -58.9945 -325.965 -50.1298 -10.6362 -50.1298 -565.207 GPRESSURE: 46302000 -125.298 -98.4516 -91.4874 -194 -299.066 29.7443 111.651 -70.687 -496.803 PRESSAVG: 46302000 28.7734 40.7317 9.64531 40.7317 -6.80966 44.9786 9.64531 44.9786 -2.19473 GPRESSAVG: 46302000 28.508 40.3222 10.1248 39.6442 -6.21133 43.4988 9.55497 45.0011 -1.13325 TIMING: 46302000 CPU: 70623.2, 0.00923226/step Wall: 70623.2, 0.00923226/step, 9.48359 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46302000 1967.4066 10382.4593 6894.8068 79.6278 -81217.8020 597.9118 0.0000 0.0000 24268.7315 -37026.8583 308.4102 -61295.5898 -36852.1096 310.2217 -341.6940 -307.0558 350462.1912 6.5897 7.0545 PRESSURE: 46302500 -166.728 15.323 -33.3403 15.323 765.56 -7.11126 -33.3403 -7.11126 -476.13 GPRESSURE: 46302500 8.63602 142.842 126.142 166.106 702.655 75.9457 -227.013 -143.397 -478.657 PRESSAVG: 46302500 44.4178 0.544694 -58.9968 0.544694 -35.8845 2.17023 -58.9968 2.17023 -11.782 GPRESSAVG: 46302500 44.9776 0.836201 -59.8687 1.67936 -35.8774 4.76592 -57.7868 1.56631 -12.9542 TIMING: 46302500 CPU: 70627.8, 0.00923097/step Wall: 70627.8, 0.00923097/step, 9.48097 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46302500 1920.9532 10468.8729 6897.3745 90.5709 -81576.8486 747.7593 0.0000 0.0000 24691.1101 -36760.2077 313.7778 -61451.3178 -36580.7304 310.9529 40.9008 77.5447 350462.1444 -1.0829 -1.2847 PRESSURE: 46303000 -308.107 146.965 359.511 146.965 -33.4477 265.371 359.511 265.371 -57.4058 GPRESSURE: 46303000 -331.834 189.057 287.521 188.689 14.966 189.632 121.71 405.608 4.52308 PRESSAVG: 46303000 69.0272 28.9207 -0.651623 28.9207 -11.8379 -5.35234 -0.651623 -5.35234 21.4612 GPRESSAVG: 46303000 68.305 29.0097 -1.17728 29.1916 -13.5602 -8.19391 -2.19551 -3.88959 22.6733 TIMING: 46303000 CPU: 70632.4, 0.00929797/step Wall: 70632.4, 0.00929797/step, 9.5485 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46303000 1912.4044 10390.5507 6910.7769 87.1729 -81133.2717 542.8590 0.0000 0.0000 24540.5317 -36748.9760 311.8643 -61289.5077 -36559.2372 312.2183 -132.9869 -104.1149 351517.6344 26.2168 25.8060 LDB: ============= START OF LOAD BALANCING ============== 70637.7 LDB: ============== END OF LOAD BALANCING =============== 70637.7 LDB: =============== DONE WITH MIGRATION ================ 70637.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70638 LDB: Largest compute 3084 load 0.044023 is 13.4% of average load 0.329103 LDB: Average compute 0.011200 is 3.4% of average load 0.329103 LDB: TIME 70638 LOAD: AVG 0.329103 MAX 0.354979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70638 LOAD: AVG 0.329103 MAX 0.354979 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70638 LOAD: AVG 0.329103 MAX 0.34665 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70638 LDB: =============== DONE WITH MIGRATION ================ 70638 Info: useSync: 1 useProxySync: 0 PRESSURE: 46303500 -121.829 285.753 -255.405 285.753 334.54 184.093 -255.405 184.093 30.5101 GPRESSURE: 46303500 -12.7384 142.549 28.3757 264.121 292.974 -42.1487 -162.424 119.368 13.6461 PRESSAVG: 46303500 11.6999 31.0771 -65.3316 31.0771 -23.9639 -39.0098 -65.3316 -39.0098 -5.13698 GPRESSAVG: 46303500 12.4332 30.8192 -65.8721 30.9193 -21.7777 -36.5384 -64.8397 -38.0443 -7.66702 TIMING: 46303500 CPU: 70637.1, 0.00929286/step Wall: 70637.1, 0.00929286/step, 9.54196 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46303500 1915.4308 10487.5517 6968.4628 94.5795 -81304.8971 607.4741 0.0000 0.0000 24314.5032 -36916.8949 308.9919 -61231.3981 -36742.9513 310.9155 81.0737 97.9604 350458.0406 -5.8003 -5.6705 PRESSURE: 46304000 -63.3376 -22.9392 -172.859 -22.9392 253.49 -63.0967 -172.859 -63.0967 -272.718 GPRESSURE: 46304000 -19.1152 114.169 -115.885 -61.5139 227.366 1.91456 -86.5248 -17.1357 -228.007 PRESSAVG: 46304000 -42.9638 101.183 -33.9891 101.183 25.1322 -11.6486 -33.9891 -11.6486 -26.2561 GPRESSAVG: 46304000 -43.4045 100.638 -32.9286 100.891 24.5893 -10.4504 -33.819 -12.9402 -25.6128 TIMING: 46304000 CPU: 70641.7, 0.00923392/step Wall: 70641.7, 0.00923392/step, 9.48016 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46304000 1909.2574 10456.7328 6858.4910 83.4192 -81355.2506 561.4829 0.0000 0.0000 24588.4575 -36897.4098 312.4733 -61485.8673 -36721.8385 310.4598 -27.5219 -6.5856 351118.5652 -14.6959 -14.8093 PRESSURE: 46304500 187.23 209.643 10.0654 209.643 -144.098 330.512 10.0654 330.512 68.6111 GPRESSURE: 46304500 168.893 306.784 17.8794 151.855 -95.9498 139.045 -58.1754 294.025 87.7094 PRESSAVG: 46304500 -4.33194 -1.11447 -36.5588 -1.11447 8.04767 3.01969 -36.5588 3.01969 -12.6321 GPRESSAVG: 46304500 -2.24642 -1.32385 -36.6995 -2.22891 9.32311 3.55543 -38.0843 3.16254 -12.7965 TIMING: 46304500 CPU: 70646.3, 0.00922226/step Wall: 70646.3, 0.00922226/step, 9.46691 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46304500 1894.4226 10560.3050 6921.4639 94.1112 -81192.3650 384.2796 0.0000 0.0000 24431.4590 -36906.3236 310.4782 -61337.7826 -36737.2319 310.7228 37.2475 53.5508 349971.7879 -2.9721 -1.9066 LDB: ============= START OF LOAD BALANCING ============== 70652.4 LDB: ============== END OF LOAD BALANCING =============== 70652.4 LDB: =============== DONE WITH MIGRATION ================ 70652.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70652.8 LDB: Largest compute 3084 load 0.044099 is 13.4% of average load 0.328863 LDB: Average compute 0.011232 is 3.4% of average load 0.328863 LDB: TIME 70652.8 LOAD: AVG 0.328863 MAX 0.354529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70652.8 LOAD: AVG 0.328863 MAX 0.354529 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70652.8 LOAD: AVG 0.328863 MAX 0.346416 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70652.8 LDB: =============== DONE WITH MIGRATION ================ 70652.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46305000 WRITING COORDINATES TO RESTART FILE AT STEP 46305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46305000 -120.008 108.825 -261.271 108.825 -225.568 79.6813 -261.271 79.6813 29.3447 GPRESSURE: 46305000 -5.34894 94.9674 -375.992 92.1246 -194.69 -19.3204 -125.349 81.3552 -68.1641 PRESSAVG: 46305000 2.23026 5.87462 -24.3086 5.87462 -30.0821 -26.8728 -24.3086 -26.8728 7.34892 GPRESSAVG: 46305000 1.13287 7.54281 -24.0344 6.37062 -30.5455 -26.8713 -22.292 -27.5908 7.12506 TIMING: 46305000 CPU: 70650.9, 0.0092813/step Wall: 70650.9, 0.0092813/step, 9.52623 hours remaining, 3926.460938 MB of memory 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 1875.2118 10400.4290 6886.9853 96.7155 -80940.1924 317.3029 0.0000 0.0000 24353.5068 -37010.0411 309.4875 -61363.5479 -36831.9424 309.6600 -105.4105 -89.4010 350564.9044 -6.8343 -7.4292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46305000 PRESSURE: 46305500 685.988 -258.868 47.5669 -258.868 8.4456 -169.879 47.5669 -169.879 557.546 GPRESSURE: 46305500 749.956 -333.522 26.281 -244.406 147.511 -247.098 136.697 -61.891 450.888 PRESSAVG: 46305500 27.353 -49.8601 36.8365 -49.8601 2.04775 9.12075 36.8365 9.12075 -9.0249 GPRESSAVG: 46305500 28.7576 -51.188 38.6269 -49.4367 0.928642 9.2789 36.4768 7.84806 -10.6533 TIMING: 46305500 CPU: 70655.6, 0.00926455/step Wall: 70655.6, 0.00926455/step, 9.50774 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46305500 1840.7430 10415.4957 6880.4166 95.3951 -81570.2498 910.2712 0.0000 0.0000 24519.2530 -36908.6752 311.5939 -61427.9282 -36728.5372 310.4191 417.3265 449.4519 349398.8779 6.7919 6.3443 PRESSURE: 46306000 -39.0667 108.815 -13.1307 108.815 -62.9208 12.1513 -13.1307 12.1513 134.264 GPRESSURE: 46306000 -4.77904 198.004 -66.4794 -15.5249 -16.0128 -14.2076 -68.3999 -58.8736 114.713 PRESSAVG: 46306000 82.6129 -4.317 -52.6279 -4.317 -11.1863 26.7176 -52.6279 26.7176 -0.97673 GPRESSAVG: 46306000 82.3483 -4.07094 -52.9779 -4.96976 -12.3672 26.9419 -55.2527 27.1287 -2.68181 TIMING: 46306000 CPU: 70660.2, 0.00921644/step Wall: 70660.2, 0.00921645/step, 9.4571 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46306000 1938.4807 10530.2660 6869.6156 93.4477 -81214.0428 547.4119 0.0000 0.0000 24486.0085 -36748.8124 311.1714 -61234.8210 -36576.6427 311.1762 10.7589 31.3070 351181.3362 23.4833 22.4331 PRESSURE: 46306500 -534.925 22.4598 47.84 22.4598 -467.444 9.39725 47.84 9.39725 105.884 GPRESSURE: 46306500 -330.697 130.746 178.51 -67.1023 -368.817 47.6236 219.859 102.771 -78.9612 PRESSAVG: 46306500 83.8729 -15.8737 23.9823 -15.8737 -82.768 -43.2718 23.9823 -43.2718 31.1183 GPRESSAVG: 46306500 83.8216 -15.5249 25.2888 -16.676 -82.0786 -41.5877 26.2946 -45.0462 30.7166 TIMING: 46306500 CPU: 70664.8, 0.00924528/step Wall: 70664.8, 0.00924528/step, 9.4854 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46306500 1920.2636 10503.5789 6856.2086 97.6624 -81249.4053 501.5504 0.0000 0.0000 24344.7117 -37025.4298 309.3758 -61370.1415 -36843.8288 311.0483 -298.8281 -259.4917 350521.6096 10.7411 10.8199 LDB: ============= START OF LOAD BALANCING ============== 70667.3 LDB: ============== END OF LOAD BALANCING =============== 70667.3 LDB: =============== DONE WITH MIGRATION ================ 70667.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70667.6 LDB: Largest compute 3083 load 0.044825 is 13.6% of average load 0.329142 LDB: Average compute 0.011239 is 3.4% of average load 0.329142 LDB: TIME 70667.6 LOAD: AVG 0.329142 MAX 0.355513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70667.6 LOAD: AVG 0.329142 MAX 0.355513 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70667.6 LOAD: AVG 0.329142 MAX 0.346552 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70667.6 LDB: =============== DONE WITH MIGRATION ================ 70667.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46307000 -209.607 91.2647 131.676 91.2647 645.04 -190.521 131.676 -190.521 -287.1 GPRESSURE: 46307000 -240.519 168.717 71.5407 81.5688 608.065 -94.8239 170.595 -192.805 -218.766 PRESSAVG: 46307000 70.6227 17.4025 47.6314 17.4025 -89.2872 -50.0869 47.6314 -50.0869 -15.9873 GPRESSAVG: 46307000 70.8693 18.0314 48.2763 17.8553 -88.6765 -49.7879 45.963 -49.3668 -16.1547 TIMING: 46307000 CPU: 70669.4, 0.00923786/step Wall: 70669.4, 0.00923785/step, 9.4765 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46307000 1988.7398 10499.2300 6842.6672 103.9038 -80971.4870 437.6876 0.0000 0.0000 24486.6493 -36612.6092 311.1795 -61099.2586 -36431.3144 311.5022 49.4444 49.5930 350074.4285 -11.5506 -11.3206 PRESSURE: 46307500 -30.1128 -65.5244 119.139 -65.5244 -37.3541 -135.501 119.139 -135.501 -209.283 GPRESSURE: 46307500 26.0134 -120.278 -74.5832 -116.649 -146.638 -144.36 191.603 -181.07 -141.844 PRESSAVG: 46307500 -56.1255 30.7326 37.9921 30.7326 24.1473 -11.438 37.9921 -11.438 -7.24171 GPRESSAVG: 46307500 -56.5381 30.0369 37.8801 30.4809 23.9696 -12.9401 37.7423 -12.9349 -6.18918 TIMING: 46307500 CPU: 70674, 0.00918917/step Wall: 70674, 0.00918917/step, 9.42528 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46307500 1923.4119 10626.7513 6833.2849 95.3672 -81496.5576 560.0818 0.0000 0.0000 24551.3783 -36906.2822 312.0021 -61457.6605 -36730.6143 311.5755 -92.2501 -87.4897 350276.1807 -13.0733 -12.9192 PRESSURE: 46308000 67.0941 575.324 -129.563 575.324 -339.707 -152.083 -129.563 -152.083 792.32 GPRESSURE: 46308000 194.996 560.045 18.7078 350.42 -327.804 -77.2805 56.9998 -119.626 716.389 PRESSAVG: 46308000 -28.9456 4.97286 45.0639 4.97286 42.1072 -51.3723 45.0639 -51.3723 5.9446 GPRESSAVG: 46308000 -28.7579 6.9051 45.3426 5.36829 42.29 -52.4869 44.1365 -52.2688 5.80074 TIMING: 46308000 CPU: 70678.6, 0.00925031/step Wall: 70678.6, 0.00925031/step, 9.48671 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46308000 1908.9404 10518.2740 6897.2760 87.1056 -81193.9412 547.6415 0.0000 0.0000 24358.2362 -36876.4675 309.5476 -61234.7037 -36704.1888 310.6567 173.2357 194.5274 350487.7567 6.3687 6.4443 LDB: ============= START OF LOAD BALANCING ============== 70682 LDB: ============== END OF LOAD BALANCING =============== 70682 LDB: =============== DONE WITH MIGRATION ================ 70682 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70682.4 LDB: Largest compute 3083 load 0.047100 is 14.3% of average load 0.328345 LDB: Average compute 0.011214 is 3.4% of average load 0.328345 LDB: TIME 70682.4 LOAD: AVG 0.328345 MAX 0.353367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70682.4 LOAD: AVG 0.328345 MAX 0.353367 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70682.4 LOAD: AVG 0.328345 MAX 0.345795 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70682.4 LDB: =============== DONE WITH MIGRATION ================ 70682.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46308500 377.13 55.6603 254.403 55.6603 -55.6506 -23.6876 254.403 -23.6876 345.679 GPRESSURE: 46308500 530.639 -147.582 52.8847 55.8867 45.2734 -143.03 -7.23745 121.554 237.785 PRESSAVG: 46308500 13.9299 4.1226 33.8355 4.1226 -45.6793 -24.8587 33.8355 -24.8587 14.9345 GPRESSAVG: 46308500 13.9524 3.61248 34.0889 4.86119 -46.4128 -25.4212 32.2331 -26.899 14.5662 TIMING: 46308500 CPU: 70683.3, 0.00929083/step Wall: 70683.3, 0.00929083/step, 9.52697 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46308500 1923.9750 10350.1804 6866.9208 89.6404 -81317.9439 904.5288 0.0000 0.0000 24246.8081 -36935.8905 308.1316 -61182.6986 -36754.4409 309.9273 222.3862 271.2325 350956.6195 -5.6049 -5.9648 PRESSURE: 46309000 180.022 102.785 -63.2532 102.785 138.42 -61.6973 -63.2532 -61.6973 -107.301 GPRESSURE: 46309000 228.326 -22.3128 -13.6222 -17.409 115.484 1.18142 -160.107 64.4618 -91.8521 PRESSAVG: 46309000 29.2616 -17.9422 9.66883 -17.9422 -12.3487 -7.85096 9.66883 -7.85096 14.0027 GPRESSAVG: 46309000 29.8676 -19.5105 8.04485 -19.633 -12.6482 -7.75132 8.03312 -8.7794 14.4149 TIMING: 46309000 CPU: 70687.9, 0.00917405/step Wall: 70687.9, 0.00917406/step, 9.40596 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46309000 1992.3026 10472.6142 6862.2629 90.9016 -81515.7750 637.1582 0.0000 0.0000 24611.3219 -36849.2137 312.7639 -61460.5355 -36675.1660 310.8887 70.3804 83.9860 349633.9619 10.3052 10.5448 PRESSURE: 46309500 -282.178 16.4281 162.729 16.4281 -459.953 223.936 162.729 223.936 266.827 GPRESSURE: 46309500 -244.592 19.6324 136.392 -63.0667 -430.085 176.206 286.667 173.78 197.61 PRESSAVG: 46309500 -6.87709 -32.2872 -12.3895 -32.2872 36.5242 -9.04042 -12.3895 -9.04042 -3.15918 GPRESSAVG: 46309500 -6.17454 -31.6792 -11.6094 -30.2989 36.163 -10.0864 -13.0505 -9.85717 -2.54954 TIMING: 46309500 CPU: 70692.5, 0.00919877/step Wall: 70692.5, 0.00919877/step, 9.43002 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46309500 1936.2278 10512.0524 6809.7807 80.6345 -81413.0369 541.9414 0.0000 0.0000 24452.0323 -37080.3678 310.7396 -61532.4002 -36897.5553 310.5348 -158.4350 -159.0222 349873.7991 8.8293 9.1463 LDB: ============= START OF LOAD BALANCING ============== 70696.8 LDB: ============== END OF LOAD BALANCING =============== 70696.8 LDB: =============== DONE WITH MIGRATION ================ 70696.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70697.1 LDB: Largest compute 3084 load 0.041998 is 12.8% of average load 0.328071 LDB: Average compute 0.011255 is 3.4% of average load 0.328071 LDB: TIME 70697.1 LOAD: AVG 0.328071 MAX 0.347111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70697.1 LOAD: AVG 0.328071 MAX 0.347111 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70697.1 LOAD: AVG 0.328071 MAX 0.345367 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70697.1 LDB: =============== DONE WITH MIGRATION ================ 70697.1 Info: useSync: 1 useProxySync: 0 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 216.95 27.8756 -24.7685 27.8756 238.282 124.766 -24.7685 124.766 289.076 GPRESSURE: 46310000 173.884 -48.353 41.4965 -8.88039 215.505 98.8355 -134.392 135.17 400.072 PRESSAVG: 46310000 -48.5047 -89.5948 -24.4493 -89.5948 64.9078 -11.3623 -24.4493 -11.3623 -10.2598 GPRESSAVG: 46310000 -48.0918 -87.336 -26.2356 -89.7556 65.8548 -9.43785 -22.4655 -10.294 -10.3735 TIMING: 46310000 CPU: 70697.1, 0.00925192/step Wall: 70697.1, 0.00925192/step, 9.48322 hours remaining, 3926.460938 MB of memory 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 1810.2481 10396.1476 6866.2289 96.6714 -81672.3889 616.8538 0.0000 0.0000 24425.5193 -37460.7199 310.4027 -61886.2392 -37278.4752 308.5468 248.1026 263.1535 348449.8079 2.0477 2.4632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46310000 PRESSURE: 46310500 -195.005 -333.11 -347.359 -333.11 -319.191 -71.7559 -347.359 -71.7559 -120.844 GPRESSURE: 46310500 -154.403 -192.675 -212.423 -275.416 -128.844 -52.2679 -200.173 -143.047 -252.702 PRESSAVG: 46310500 -48.6457 -66.1584 -38.0567 -66.1584 32.0052 17.2493 -38.0567 17.2493 2.75795 GPRESSAVG: 46310500 -50.7948 -68.606 -38.3822 -64.4095 33.0816 15.818 -38.8669 18.0526 2.85664 TIMING: 46310500 CPU: 70701.7, 0.00922476/step Wall: 70701.7, 0.00922476/step, 9.4541 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46310500 1891.9260 10389.4255 6885.9869 98.6933 -81284.0252 560.8801 0.0000 0.0000 24167.7549 -37289.3585 307.1270 -61457.1134 -37113.2721 308.7001 -211.6800 -178.6495 350271.3071 -4.6275 -4.9522 PRESSURE: 46311000 -57.3084 -63.6659 -263.417 -63.6659 -327.805 -136.614 -263.417 -136.614 197.298 GPRESSURE: 46311000 -63.8165 -94.6269 -226.863 -25.3721 -264.674 -133.087 -172.476 145.599 191.63 PRESSAVG: 46311000 43.532 0.461134 23.685 0.461134 -66.9542 57.4307 23.685 57.4307 -3.00658 GPRESSAVG: 46311000 45.0071 1.51657 25.4776 -2.2912 -66.0518 57.6807 21.3759 57.0835 -3.79606 TIMING: 46311000 CPU: 70706.3, 0.00922378/step Wall: 70706.3, 0.00922378/step, 9.45181 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46311000 1923.6908 10445.3660 6844.3198 84.6594 -81515.4717 571.2797 0.0000 0.0000 24285.2471 -37360.9089 308.6201 -61646.1560 -37190.5305 308.4123 -62.6050 -45.6201 350307.4300 -8.8096 -8.2802 LDB: ============= START OF LOAD BALANCING ============== 70711.5 LDB: ============== END OF LOAD BALANCING =============== 70711.5 LDB: =============== DONE WITH MIGRATION ================ 70711.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70711.9 LDB: Largest compute 454 load 0.046964 is 14.2% of average load 0.329612 LDB: Average compute 0.011230 is 3.4% of average load 0.329612 LDB: TIME 70711.9 LOAD: AVG 0.329612 MAX 0.35061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70711.9 LOAD: AVG 0.329612 MAX 0.35061 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70711.9 LOAD: AVG 0.329612 MAX 0.347419 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70711.9 LDB: =============== DONE WITH MIGRATION ================ 70711.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46311500 166.784 328.848 -76.2206 328.848 114.05 132.63 -76.2206 132.63 -193.196 GPRESSURE: 46311500 127.351 276.184 115.023 212.487 150.631 67.5433 -279.076 100.233 -189.413 PRESSAVG: 46311500 -41.6961 -75.5696 95.5501 -75.5696 41.5957 -7.74472 95.5501 -7.74472 2.41995 GPRESSAVG: 46311500 -44.1831 -75.6151 93.9865 -75.3998 42.3139 -8.93813 97.2193 -7.53414 3.19885 TIMING: 46311500 CPU: 70711, 0.00928836/step Wall: 70711, 0.00928836/step, 9.5167 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46311500 1895.9270 10471.2410 6913.1433 92.9278 -81616.6071 848.5255 0.0000 0.0000 24445.8346 -36949.0080 310.6608 -61394.8426 -36771.2050 310.2904 29.2129 29.5230 349396.0869 0.7732 0.4432 PRESSURE: 46312000 -611.066 139.855 206.761 139.855 464.064 -329.916 206.761 -329.916 -220.365 GPRESSURE: 46312000 -669.727 140.466 210.99 34.9568 585.047 -407.314 283.973 -325.437 -191.225 PRESSAVG: 46312000 -13.8853 -9.70863 63.0186 -9.70863 34.6688 -53.3933 63.0186 -53.3933 19.0094 GPRESSAVG: 46312000 -14.086 -9.87304 64.2124 -9.3034 34.0841 -52.486 63.2705 -52.5638 19.6232 TIMING: 46312000 CPU: 70715.6, 0.00923619/step Wall: 70715.6, 0.00923619/step, 9.46196 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46312000 1892.2343 10491.3316 6894.4302 83.6675 -81346.7228 619.0551 0.0000 0.0000 24377.3079 -36988.6962 309.7900 -61366.0041 -36805.2144 310.6140 -122.4560 -91.9681 350928.4114 13.2643 13.2071 PRESSURE: 46312500 -30.8543 -352.547 -81.773 -352.547 316.876 3.42958 -81.773 3.42958 -82.1627 GPRESSURE: 46312500 -62.4018 -258.483 -65.8464 -420.437 365.922 47.4194 -40.8177 -26.7849 -40.4135 PRESSAVG: 46312500 0.323604 28.0847 34.9423 28.0847 13.8283 -10.8895 34.9423 -10.8895 -8.63028 GPRESSAVG: 46312500 -0.00501504 25.634 34.4789 27.544 15.1802 -12.7051 33.7941 -10.8941 -10.4959 TIMING: 46312500 CPU: 70720.2, 0.00926387/step Wall: 70720.2, 0.00926387/step, 9.48904 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46312500 1848.5060 10458.9270 6856.5961 96.9132 -81554.0335 745.9593 0.0000 0.0000 24263.4080 -37283.7238 308.3425 -61547.1318 -37112.8227 309.0773 67.9530 87.7021 350278.4664 1.8405 1.5598 LDB: ============= START OF LOAD BALANCING ============== 70726.4 LDB: ============== END OF LOAD BALANCING =============== 70726.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70726.4 LDB: ============= START OF LOAD BALANCING ============== 70726.8 LDB: Largest compute 3084 load 0.044796 is 13.7% of average load 0.326953 LDB: Average compute 0.011205 is 3.4% of average load 0.326953 LDB: TIME 70726.8 LOAD: AVG 0.326953 MAX 0.3703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70726.8 LOAD: AVG 0.326953 MAX 0.3703 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70726.8 LOAD: AVG 0.326953 MAX 0.344218 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70726.8 LDB: =============== DONE WITH MIGRATION ================ 70726.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46313000 -154.918 -47.2536 24.6602 -47.2536 125.842 -21.0924 24.6602 -21.0924 174.064 GPRESSURE: 46313000 -170.563 -129.588 -35.3007 -86.9636 132.779 13.3918 163.503 -52.1021 219.677 PRESSAVG: 46313000 17.6946 33.1152 77.8302 33.1152 1.84042 8.13569 77.8302 8.13569 -6.4982 GPRESSAVG: 46313000 19.3672 34.6502 77.2125 32.2658 -0.350788 8.24878 78.0447 8.56597 -6.13295 TIMING: 46313000 CPU: 70724.9, 0.00939357/step Wall: 70724.9, 0.00939357/step, 9.62058 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46313000 1946.8808 10467.7646 6888.3116 89.0999 -81426.9624 735.3641 0.0000 0.0000 24459.9274 -36839.6140 310.8399 -61299.5414 -36663.6560 310.6777 48.3291 60.6310 350330.6100 4.3456 4.2945 PRESSURE: 46313500 712.535 69.9857 -150.741 69.9857 -69.665 -44.393 -150.741 -44.393 356.085 GPRESSURE: 46313500 678.169 -37.1799 -159.179 -42.8033 122.422 -73.8236 -91.3002 -21.9244 252.239 PRESSAVG: 46313500 -18.2348 -47.6621 -9.53092 -47.6621 -7.50298 46.7787 -9.53092 46.7787 37.8273 GPRESSAVG: 46313500 -16.4909 -50.2962 -8.65439 -46.8587 -5.68462 47.8254 -8.81273 46.8927 36.8601 TIMING: 46313500 CPU: 70729.5, 0.00921909/step Wall: 70729.5, 0.00921909/step, 9.4406 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46313500 1915.6984 10397.3472 6898.5547 90.7779 -81201.7103 599.9951 0.0000 0.0000 24454.9893 -36844.3478 310.7772 -61299.3371 -36665.2871 311.3576 332.9853 350.9431 349097.9068 4.0298 4.8949 PRESSURE: 46314000 -490.754 9.03419 118.582 9.03419 100.569 282.921 118.582 282.921 258.142 GPRESSURE: 46314000 -353.745 -82.1221 41.2934 8.4848 85.4069 259.778 147.678 168.225 226.156 PRESSAVG: 46314000 -38.9253 -8.91448 45.9987 -8.91448 53.6342 24.5472 45.9987 24.5472 34.7698 GPRESSAVG: 46314000 -38.259 -10.625 43.4831 -9.16155 53.6585 24.1527 45.9448 24.2862 35.1164 TIMING: 46314000 CPU: 70734.2, 0.0092704/step Wall: 70734.2, 0.0092704/step, 9.49186 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46314000 1850.7656 10394.2695 6864.1239 80.2754 -80982.0433 412.2978 0.0000 0.0000 24521.9236 -36858.3876 311.6278 -61380.3111 -36682.9307 310.3416 -44.0143 -14.0609 349782.1477 16.4929 16.8386 PRESSURE: 46314500 62.9113 -132.041 217.533 -132.041 238.917 -121.896 217.533 -121.896 138.285 GPRESSURE: 46314500 3.33789 -210.306 142.6 -7.24693 215.164 -75.9306 317.185 -84.864 277.813 PRESSAVG: 46314500 24.5282 -78.4378 31.6645 -78.4378 13.8977 32.7263 31.6645 32.7263 11.1375 GPRESSAVG: 46314500 24.7972 -80.0309 29.9618 -77.8928 11.8395 33.3665 30.8356 32.857 12.4526 TIMING: 46314500 CPU: 70738.8, 0.0093116/step Wall: 70738.8, 0.0093116/step, 9.53275 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46314500 1941.1591 10401.5932 6864.3400 101.5919 -81526.6825 804.5604 0.0000 0.0000 24643.6822 -36769.7557 313.1751 -61413.4379 -36591.5784 311.0430 146.7047 165.4381 350046.3115 16.5211 16.3631 LDB: ============= START OF LOAD BALANCING ============== 70741.3 LDB: ============== END OF LOAD BALANCING =============== 70741.3 LDB: =============== DONE WITH MIGRATION ================ 70741.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70741.6 LDB: Largest compute 3084 load 0.046672 is 14.2% of average load 0.328240 LDB: Average compute 0.011220 is 3.4% of average load 0.328240 LDB: TIME 70741.6 LOAD: AVG 0.32824 MAX 0.348461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70741.6 LOAD: AVG 0.32824 MAX 0.348461 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70741.6 LOAD: AVG 0.32824 MAX 0.346077 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70741.7 LDB: =============== DONE WITH MIGRATION ================ 70741.7 Info: useSync: 1 useProxySync: 0 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 724.247 118.207 26.1145 118.207 66.2113 -371.039 26.1145 -371.039 -435.326 GPRESSURE: 46315000 595.511 247.282 -84.3765 46.7431 142.801 -339.192 3.75035 -496.155 -269.042 PRESSAVG: 46315000 -3.46944 26.7115 43.9085 26.7115 11.1945 20.5141 43.9085 20.5141 -5.47786 GPRESSAVG: 46315000 -3.15339 28.7629 44.2482 28.1875 10.397 21.8025 43.7088 22.4238 -3.83799 TIMING: 46315000 CPU: 70743.5, 0.00928928/step Wall: 70743.5, 0.00928928/step, 9.50861 hours remaining, 3926.460938 MB of memory 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 1892.3204 10353.8383 6865.4091 92.5588 -81337.4334 634.1748 0.0000 0.0000 24513.8481 -36985.2839 311.5252 -61499.1320 -36810.2417 310.4308 118.3773 156.4233 349211.8069 0.7491 1.1352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46315000 PRESSURE: 46315500 245.664 233.781 134.4 233.781 2.85393 -141.89 134.4 -141.89 -278.985 GPRESSURE: 46315500 278.269 491.268 34.6989 343.269 -102.417 -268.993 143.072 -48.414 -154.35 PRESSAVG: 46315500 -34.9683 92.2938 30.2597 92.2938 15.8658 -9.53031 30.2597 -9.53031 17.9987 GPRESSAVG: 46315500 -33.6358 92.7352 29.6196 93.8489 15.1744 -9.28254 31.5164 -9.06896 19.1467 TIMING: 46315500 CPU: 70748.1, 0.00922135/step Wall: 70748.1, 0.00922135/step, 9.4378 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46315500 1904.6847 10485.3887 6852.0871 85.6407 -81315.7948 581.6636 0.0000 0.0000 24541.2756 -36865.0544 311.8737 -61406.3301 -36687.0881 310.5145 -10.1558 7.1672 350867.7811 -0.3680 0.2284 PRESSURE: 46316000 -266.407 -142.158 101.434 -142.158 -68.5643 -81.5839 101.434 -81.5839 -107.319 GPRESSURE: 46316000 -240.313 -216.893 35.4661 -0.914525 -161.186 -255.873 212.735 -51.0403 -18.8599 PRESSAVG: 46316000 -3.74196 37.3087 63.691 37.3087 9.76557 -69.0279 63.691 -69.0279 -12.7817 GPRESSAVG: 46316000 -4.04875 38.6969 62.9556 36.524 8.55271 -70.0928 65.2924 -69.0585 -12.6968 TIMING: 46316000 CPU: 70752.7, 0.00919385/step Wall: 70752.7, 0.00919385/step, 9.40838 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46316000 1907.8144 10436.3109 6907.7873 89.8268 -81171.2070 621.1111 0.0000 0.0000 24482.4469 -36725.9095 311.1261 -61208.3564 -36549.9133 311.0990 -147.4298 -140.1197 351945.6423 -2.2527 -2.7310 LDB: ============= START OF LOAD BALANCING ============== 70756 LDB: ============== END OF LOAD BALANCING =============== 70756 LDB: =============== DONE WITH MIGRATION ================ 70756 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70756.4 LDB: Largest compute 3083 load 0.043039 is 13.2% of average load 0.327123 LDB: Average compute 0.011169 is 3.4% of average load 0.327123 LDB: TIME 70756.4 LOAD: AVG 0.327123 MAX 0.354181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70756.4 LOAD: AVG 0.327123 MAX 0.354181 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70756.4 LOAD: AVG 0.327123 MAX 0.344716 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70756.4 LDB: =============== DONE WITH MIGRATION ================ 70756.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46316500 184.028 51.7314 -119.64 51.7314 -74.6423 -386.771 -119.64 -386.771 -46.3089 GPRESSURE: 46316500 196.821 -179.92 -270.644 129.456 140.681 -361.684 -49.9478 -231.606 -241.75 PRESSAVG: 46316500 -26.7877 -1.29006 23.3047 -1.29006 -45.0839 16.7203 23.3047 16.7203 16.0896 GPRESSAVG: 46316500 -29.0271 -3.17875 23.035 0.468391 -45.6495 18.9775 22.3629 14.7047 16.5901 TIMING: 46316500 CPU: 70757.3, 0.0092419/step Wall: 70757.3, 0.0092419/step, 9.45626 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46316500 1948.4286 10343.0993 6897.6444 98.4272 -81353.9636 646.9139 0.0000 0.0000 24435.8550 -36983.5951 310.5340 -61419.4501 -36805.6612 311.8074 21.0255 31.9176 351410.8383 -18.5940 -19.3621 PRESSURE: 46317000 -313.162 351.151 -249.014 351.151 -117.673 163.655 -249.014 163.655 -382.769 GPRESSURE: 46317000 -320.422 217.77 -232.76 87.7197 -71.2808 175.85 -218.107 246.506 -382.183 PRESSAVG: 46317000 0.224964 -11.3552 -16.2549 -11.3552 6.50982 -41.3078 -16.2549 -41.3078 17.2525 GPRESSAVG: 46317000 1.31524 -10.5344 -16.2407 -10.6306 5.30448 -42.232 -15.8065 -42.5658 17.4607 TIMING: 46317000 CPU: 70761.9, 0.00924365/step Wall: 70761.9, 0.00924365/step, 9.45676 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46317000 1920.2011 10476.2501 6903.8767 86.2507 -81623.9286 678.7128 0.0000 0.0000 24297.6095 -37261.0276 308.7772 -61558.6371 -37079.5130 310.8568 -271.2016 -257.9617 350421.6183 7.9958 8.0268 PRESSURE: 46317500 211.258 249.928 -117.473 249.928 128.355 -343.44 -117.473 -343.44 274.682 GPRESSURE: 46317500 196.013 268.952 -47.0304 249.403 224.123 -158.827 -178.953 -287.914 218.34 PRESSAVG: 46317500 -30.1336 8.63947 -37.1619 8.63947 75.2038 1.06904 -37.1619 1.06904 -26.751 GPRESSAVG: 46317500 -29.2196 9.83957 -36.185 7.96736 74.8852 -0.346733 -36.1851 1.78508 -27.5341 TIMING: 46317500 CPU: 70766.5, 0.00924996/step Wall: 70766.5, 0.00924996/step, 9.46193 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46317500 1949.3946 10478.5963 6906.9100 85.2841 -81666.8730 739.2351 0.0000 0.0000 24452.5723 -37054.8805 310.7465 -61507.4529 -36879.3674 309.4112 204.7647 212.8256 348604.7932 6.1064 6.0438 LDB: ============= START OF LOAD BALANCING ============== 70770.8 LDB: ============== END OF LOAD BALANCING =============== 70770.8 LDB: =============== DONE WITH MIGRATION ================ 70770.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70771.2 LDB: Largest compute 454 load 0.043793 is 13.3% of average load 0.329461 LDB: Average compute 0.011240 is 3.4% of average load 0.329461 LDB: TIME 70771.2 LOAD: AVG 0.329461 MAX 0.358607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70771.2 LOAD: AVG 0.329461 MAX 0.358607 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70771.2 LOAD: AVG 0.329461 MAX 0.34721 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70771.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70771.2 PRESSURE: 46318000 4.86925 244.599 -142.653 244.599 -91.5813 -30.6452 -142.653 -30.6452 539.4 GPRESSURE: 46318000 122.881 349.133 84.1873 20.2743 -209.055 75.4927 -147.711 -9.01977 558.716 PRESSAVG: 46318000 51.016 6.63809 -13.0523 6.63809 -59.191 7.61408 -13.0523 7.61409 15.6015 GPRESSAVG: 46318000 52.571 5.49293 -11.0811 7.04508 -61.0541 6.69825 -13.5218 8.83353 13.9185 TIMING: 46318000 CPU: 70771.2, 0.00929914/step Wall: 70771.2, 0.00929914/step, 9.51095 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46318000 1918.8993 10397.0397 6849.7990 101.0621 -81565.9421 814.3200 0.0000 0.0000 24437.5789 -37047.2431 310.5559 -61484.8220 -36874.0157 309.9427 150.8958 157.5142 350371.6412 2.4755 1.8118 PRESSURE: 46318500 627.638 85.1641 -15.9402 85.1641 184.912 56.2251 -15.9402 56.2251 -105.601 GPRESSURE: 46318500 591.064 -56.8336 124.004 -93.2923 289.59 30.3813 -1.59316 36.7489 -79.5697 PRESSAVG: 46318500 58.9963 -6.74123 -48.049 -6.74123 3.77324 19.1518 -48.049 19.1518 14.4232 GPRESSAVG: 46318500 58.1371 -9.30734 -49.6067 -5.83284 4.40193 19.6991 -47.2822 20.4452 13.9645 TIMING: 46318500 CPU: 70775.8, 0.00923005/step Wall: 70775.8, 0.00923005/step, 9.43901 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46318500 1959.7136 10402.4754 6871.9727 88.6532 -81202.9867 639.3218 0.0000 0.0000 24429.5267 -36811.3234 310.4536 -61240.8501 -36635.8839 310.6407 235.6498 267.0282 350727.9245 25.7309 25.5012 PRESSURE: 46319000 -129.795 152.035 -118.128 152.035 187.719 200.051 -118.128 200.051 383.294 GPRESSURE: 46319000 -58.1981 242.356 -228.58 182.271 81.1541 185.415 -190.668 268.679 479.049 PRESSAVG: 46319000 -6.46599 -71.8769 18.2581 -71.8769 -33.8048 -3.96105 18.2581 -3.96105 4.97126 GPRESSAVG: 46319000 -7.43356 -70.2683 16.744 -72.1412 -33.5642 -4.26043 19.1664 -4.52885 5.87342 TIMING: 46319000 CPU: 70780.4, 0.00924003/step Wall: 70780.4, 0.00924003/step, 9.44793 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46319000 1874.2224 10590.5476 6926.8538 74.7988 -81280.3800 561.2612 0.0000 0.0000 24317.3247 -36935.3715 309.0277 -61252.6962 -36757.0398 310.5527 147.0730 167.3350 350865.4288 -11.7665 -11.7081 LDB: ============= START OF LOAD BALANCING ============== 70785.6 LDB: ============== END OF LOAD BALANCING =============== 70785.6 LDB: =============== DONE WITH MIGRATION ================ 70785.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70786 LDB: Largest compute 3083 load 0.043062 is 13.1% of average load 0.329545 LDB: Average compute 0.011213 is 3.4% of average load 0.329545 LDB: TIME 70786 LOAD: AVG 0.329545 MAX 0.353429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70786 LOAD: AVG 0.329545 MAX 0.353429 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70786 LOAD: AVG 0.329545 MAX 0.347031 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70786 LDB: =============== DONE WITH MIGRATION ================ 70786 Info: useSync: 1 useProxySync: 0 PRESSURE: 46319500 96.5081 -1.7291 -225.022 -1.7291 182.114 369.027 -225.022 369.027 427.904 GPRESSURE: 46319500 362.469 -147.858 -277.544 -37.708 41.862 198.055 -173.666 430.145 359.247 PRESSAVG: 46319500 -42.4529 -12.5083 -36.4005 -12.5083 12.0328 15.8589 -36.4005 15.8589 -20.3935 GPRESSAVG: 46319500 -42.0775 -13.2549 -36.4681 -12.5521 12.5058 15.1176 -34.7356 16.9693 -20.5774 TIMING: 46319500 CPU: 70785, 0.00921987/step Wall: 70785, 0.00921987/step, 9.42603 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46319500 1852.2002 10321.2847 6892.1745 94.1526 -81343.0736 683.3172 0.0000 0.0000 24441.3844 -37058.5601 310.6043 -61499.9445 -36872.6010 309.0077 235.5085 254.5260 351100.6607 -16.9379 -16.7164 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 -739.502 -37.5753 -238.96 -37.5753 -86.3618 127.876 -238.96 127.876 132.776 GPRESSURE: 46320000 -524.61 -187.106 -116.615 -0.625825 -133.209 98.7648 -97.4141 -37.61 16.5211 PRESSAVG: 46320000 -7.2072 -27.1358 -85.3645 -27.1358 10.4701 -11.7369 -85.3645 -11.7369 -17.7179 GPRESSAVG: 46320000 -7.76539 -28.9839 -85.5203 -26.8274 9.69845 -11.3877 -86.3334 -11.319 -17.4082 TIMING: 46320000 CPU: 70789.6, 0.00921879/step Wall: 70789.6, 0.00921879/step, 9.42365 hours remaining, 3926.460938 MB of memory 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 1905.9507 10406.8363 6875.2568 87.6648 -81195.9950 610.5527 0.0000 0.0000 24473.9552 -36835.7786 311.0182 -61309.7338 -36656.2239 310.3601 -231.0294 -213.7658 351030.0636 -4.8183 -5.1584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46320000 PRESSURE: 46320500 19.0485 313.843 244.824 313.843 -88.0121 241.694 244.824 241.694 -117.015 GPRESSURE: 46320500 -4.64243 340.687 237.83 230.167 -88.0431 59.5284 213.132 238.397 -75.0592 PRESSAVG: 46320500 -40.4914 5.42628 25.7616 5.42628 10.6641 3.19392 25.7616 3.19392 -25.5635 GPRESSAVG: 46320500 -42.8824 7.74292 26.9737 4.23368 10.4906 2.96158 25.1939 2.053 -24.7354 TIMING: 46320500 CPU: 70794.2, 0.0092134/step Wall: 70794.2, 0.0092134/step, 9.41687 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46320500 1892.3245 10332.5718 6882.1197 82.0353 -81416.4178 608.5946 0.0000 0.0000 24578.1706 -37040.6014 312.3426 -61618.7720 -36863.9459 310.3660 -61.9930 -55.9149 351835.0846 -18.4636 -19.0424 LDB: ============= START OF LOAD BALANCING ============== 70800.4 LDB: ============== END OF LOAD BALANCING =============== 70800.4 LDB: =============== DONE WITH MIGRATION ================ 70800.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70800.7 LDB: Largest compute 3083 load 0.044729 is 13.6% of average load 0.328310 LDB: Average compute 0.011187 is 3.4% of average load 0.328310 LDB: TIME 70800.7 LOAD: AVG 0.32831 MAX 0.353487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70800.7 LOAD: AVG 0.32831 MAX 0.353487 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70800.7 LOAD: AVG 0.32831 MAX 0.345881 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70800.7 LDB: =============== DONE WITH MIGRATION ================ 70800.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46321000 -90.9873 -172.623 402.395 -172.623 -721.065 -75.0747 402.395 -75.0747 99.2035 GPRESSURE: 46321000 -78.205 -335.62 493.803 -214.612 -695.356 42.3225 158.425 13.5193 118.063 PRESSAVG: 46321000 -45.5818 -7.06166 -19.6187 -7.06166 17.8707 -10.7967 -19.6187 -10.7967 -8.58683 GPRESSAVG: 46321000 -45.0886 -8.65895 -20.7264 -6.90223 19.0566 -9.00539 -20.5886 -6.86928 -7.398 TIMING: 46321000 CPU: 70798.8, 0.00918551/step Wall: 70798.8, 0.00918551/step, 9.38708 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46321000 1911.0966 10534.6281 6940.7068 94.0075 -81215.2912 679.1346 0.0000 0.0000 24531.1950 -36524.5226 311.7456 -61055.7176 -36351.3109 311.1516 -237.6162 -218.4993 351892.2857 -12.0993 -11.1433 PRESSURE: 46321500 -595.786 -275.254 165.346 -275.254 -488.473 -43.6074 165.346 -43.6074 21.2924 GPRESSURE: 46321500 -496.295 -203.315 60.5819 -183.229 -411.546 66.2247 237.232 -70.5993 -215.911 PRESSAVG: 46321500 -12.4323 -19.1228 18.3314 -19.1228 7.34278 -34.6275 18.3314 -34.6275 -15.0247 GPRESSAVG: 46321500 -10.7594 -18.0378 17.0974 -17.2044 7.94729 -34.4054 17.6212 -35.7575 -15.1926 TIMING: 46321500 CPU: 70803.4, 0.00917138/step Wall: 70803.4, 0.00917138/step, 9.37136 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46321500 1921.1343 10599.0844 6852.7928 88.8796 -81301.6440 570.8159 0.0000 0.0000 24470.7085 -36798.2287 310.9769 -61268.9371 -36622.0260 311.9429 -354.3222 -374.5839 350609.2241 -6.7047 -6.0016 PRESSURE: 46322000 61.0286 58.0642 36.9045 58.0642 -259.742 115.834 36.9045 115.834 -37.6609 GPRESSURE: 46322000 110.505 137.175 58.5822 98.2825 -285.649 119.082 -85.4178 56.6145 3.37098 PRESSAVG: 46322000 -1.22633 30.1544 -25.4998 30.1544 -6.88975 17.2809 -25.4998 17.2809 -7.94177 GPRESSAVG: 46322000 -1.64184 28.2858 -26.3097 30.8255 -7.46232 17.2681 -24.1024 16.8128 -7.28654 TIMING: 46322000 CPU: 70808, 0.00921191/step Wall: 70808, 0.00921191/step, 9.4115 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46322000 1876.7255 10475.8389 6907.4430 99.6887 -81281.0698 539.2370 0.0000 0.0000 24469.2093 -36912.9274 310.9579 -61382.1367 -36739.7807 310.9217 -78.7914 -57.2578 350334.0092 -5.3526 -5.4636 PRESSURE: 46322500 92.815 -299.01 32.1391 -299.01 282.477 62.2807 32.1391 62.2807 215.33 GPRESSURE: 46322500 100.105 -128.019 17.565 -188.027 221.397 85.8371 39.4181 -95.316 326.123 PRESSAVG: 46322500 22.1437 33.2986 -36.3835 33.2986 -10.1069 -30.3549 -36.3835 -30.3549 1.93896 GPRESSAVG: 46322500 24.0588 32.4329 -34.2752 33.8434 -10.5749 -30.167 -34.4863 -31.8616 1.41354 TIMING: 46322500 CPU: 70812.6, 0.00919923/step Wall: 70812.6, 0.00919923/step, 9.39727 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46322500 1862.7366 10482.7892 6884.5814 80.5331 -81147.1660 531.6187 0.0000 0.0000 24280.0911 -37024.8159 308.5546 -61304.9070 -36847.5707 309.8459 196.8743 215.8751 350372.3982 4.6586 4.9658 LDB: ============= START OF LOAD BALANCING ============== 70815.1 LDB: ============== END OF LOAD BALANCING =============== 70815.1 LDB: =============== DONE WITH MIGRATION ================ 70815.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70815.5 LDB: Largest compute 454 load 0.044568 is 13.5% of average load 0.329592 LDB: Average compute 0.011236 is 3.4% of average load 0.329592 LDB: TIME 70815.5 LOAD: AVG 0.329592 MAX 0.351449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70815.5 LOAD: AVG 0.329592 MAX 0.351449 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70815.5 LOAD: AVG 0.329592 MAX 0.347175 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70815.5 LDB: =============== DONE WITH MIGRATION ================ 70815.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46323000 -128.099 95.1777 -303.075 95.1777 -412.139 64.9245 -303.075 64.9245 82.0173 GPRESSURE: 46323000 -15.949 123.102 -231.038 118.414 -321.724 195.379 -118.042 106.38 -28.4778 PRESSAVG: 46323000 8.49989 -3.70609 -42.0296 -3.70609 -41.9218 52.4856 -42.0296 52.4856 26.847 GPRESSAVG: 46323000 8.51551 -3.17242 -44.6516 -5.78198 -40.4471 50.4386 -43.6488 53.5508 26.0789 TIMING: 46323000 CPU: 70817.2, 0.00925226/step Wall: 70817.2, 0.00925226/step, 9.45016 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46323000 1842.0618 10374.6304 6823.7161 87.4532 -81209.8155 544.2826 0.0000 0.0000 24490.9541 -37046.7173 311.2342 -61537.6714 -36870.4041 309.8684 -152.7404 -122.0504 349479.6562 -2.1916 -1.9509 PRESSURE: 46323500 211.634 135.913 -273.26 135.913 -117.451 208.502 -273.26 208.502 -74.1408 GPRESSURE: 46323500 53.9452 -132.318 -370.924 132.684 -7.0258 29.3301 -262.681 304.085 5.28302 PRESSAVG: 46323500 58.497 4.06392 61.6229 4.06392 -11.3088 45.1649 61.6229 45.1649 -22.0039 GPRESSAVG: 46323500 57.5043 2.26203 62.1875 4.39962 -11.0618 43.281 62.5207 47.2847 -21.7903 TIMING: 46323500 CPU: 70821.9, 0.00920568/step Wall: 70821.9, 0.00920568/step, 9.4013 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46323500 1867.0795 10444.0648 6831.1506 95.1844 -81103.3564 509.7023 0.0000 0.0000 24353.4681 -37002.7066 309.4870 -61356.1747 -36822.0892 309.7155 6.6807 17.4008 350217.9372 8.3947 8.2174 PRESSURE: 46324000 55.381 294.315 -311.577 294.315 26.3555 388.124 -311.577 388.124 671.8 GPRESSURE: 46324000 117.367 97.1252 -231.627 335.452 136.623 109.056 -141.299 418.978 639.686 PRESSAVG: 46324000 -28.1344 54.4353 -21.3282 54.4353 31.3134 -59.6226 -21.3282 -59.6226 -24.0943 GPRESSAVG: 46324000 -29.7163 54.4857 -20.2971 54.1603 32.4244 -56.8667 -21.3124 -58.5619 -26.9933 TIMING: 46324000 CPU: 70826.4, 0.00917963/step Wall: 70826.4, 0.00917963/step, 9.37342 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46324000 1865.4629 10556.4009 6852.9543 88.1223 -81765.2591 819.4573 0.0000 0.0000 24339.8822 -37242.9791 309.3144 -61582.8614 -37071.1234 309.4626 251.1788 297.8919 349962.2244 -6.9718 -8.0951 LDB: ============= START OF LOAD BALANCING ============== 70829.8 LDB: ============== END OF LOAD BALANCING =============== 70829.8 LDB: =============== DONE WITH MIGRATION ================ 70829.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70830.2 LDB: Largest compute 798 load 0.043573 is 13.3% of average load 0.328829 LDB: Average compute 0.011212 is 3.4% of average load 0.328829 LDB: TIME 70830.2 LOAD: AVG 0.328829 MAX 0.354216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70830.2 LOAD: AVG 0.328829 MAX 0.354216 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70830.2 LOAD: AVG 0.328829 MAX 0.346428 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70830.2 LDB: =============== DONE WITH MIGRATION ================ 70830.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46324500 19.8473 83.1416 -6.60623 83.1416 171.079 242.038 -6.60623 242.038 305.762 GPRESSURE: 46324500 -40.9671 82.5503 3.78544 269.943 210.956 266.78 55.6476 70.4562 392.417 PRESSAVG: 46324500 -28.7345 28.9016 -99.2944 28.9016 -51.4446 35.096 -99.2944 35.096 -0.385336 GPRESSAVG: 46324500 -27.4074 29.9983 -100.144 27.8427 -51.4682 37.6426 -97.8945 35.884 1.04809 TIMING: 46324500 CPU: 70831.1, 0.00922248/step Wall: 70831.1, 0.00922248/step, 9.4159 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46324500 1894.0853 10382.2631 6883.5988 77.2206 -82038.6290 1127.1317 0.0000 0.0000 24390.3528 -37283.9767 309.9558 -61674.3295 -37102.3819 309.0209 165.5628 187.4686 350595.5246 -26.8548 -25.9425 PRESSURE: 46325000 14.7444 -125.562 243.381 -125.562 -219.016 5.34031 243.381 5.34031 -173.848 GPRESSURE: 46325000 128.68 -168.693 222.454 80.2952 -222.872 -43.6111 275.304 -18.7146 -292.464 PRESSAVG: 46325000 7.59264 35.6141 -38.6193 35.6141 -10.7799 51.5028 -38.6193 51.5028 -15.5591 GPRESSAVG: 46325000 7.36725 33.8659 -39.1008 35.2469 -9.20312 50.9962 -37.9751 53.6796 -16.889 TIMING: 46325000 CPU: 70835.7, 0.00921557/step Wall: 70835.7, 0.00921557/step, 9.40756 hours remaining, 3926.460938 MB of memory 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 1892.4671 10434.6102 6827.3530 97.1388 -81448.9767 494.8590 0.0000 0.0000 24258.4923 -37444.0564 308.2801 -61702.5487 -37268.6882 308.7781 -126.0401 -128.8851 350336.7730 -6.2488 -6.2416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46325000 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: 46325500 -113.66 403.742 -183.979 403.742 255.814 -164.129 -183.979 -164.129 -281.15 GPRESSURE: 46325500 -135.746 228.957 -208.954 459.239 416.874 -90.3208 -181.495 -162.011 -275.065 PRESSAVG: 46325500 -26.7594 3.89642 -6.21091 3.89642 16.7004 -2.70527 -6.21091 -2.70527 13.0369 GPRESSAVG: 46325500 -28.2548 3.15851 -5.15683 4.5727 17.3814 -0.42221 -6.96516 -1.71342 12.4783 TIMING: 46325500 CPU: 70840.4, 0.00942623/step Wall: 70840.4, 0.00942623/step, 9.6213 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46325500 1916.6494 10384.9916 6957.0367 87.4737 -81329.0433 578.0090 0.0000 0.0000 23951.5987 -37453.2842 304.3800 -61404.8829 -37279.6235 308.5252 -46.3322 2.0210 350046.3724 0.9927 0.5350 LDB: ============= START OF LOAD BALANCING ============== 70844.7 LDB: ============== END OF LOAD BALANCING =============== 70844.7 LDB: =============== DONE WITH MIGRATION ================ 70844.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70845 LDB: Largest compute 454 load 0.045829 is 14.0% of average load 0.328244 LDB: Average compute 0.011199 is 3.4% of average load 0.328244 LDB: TIME 70845 LOAD: AVG 0.328244 MAX 0.350811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70845.1 LOAD: AVG 0.328244 MAX 0.350811 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70845.1 LOAD: AVG 0.328244 MAX 0.345599 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70845.1 LDB: =============== DONE WITH MIGRATION ================ 70845.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46326000 692.868 491.43 -278.014 491.43 616.741 -174.178 -278.014 -174.178 228.731 GPRESSURE: 46326000 655.934 275.381 -378.184 346.541 620.23 -100.444 -164.391 -6.09264 405.088 PRESSAVG: 46326000 -9.96312 26.5047 -8.44499 26.5047 -7.44996 33.7415 -8.44499 33.7415 -3.10465 GPRESSAVG: 46326000 -9.80879 26.9013 -8.98441 26.7693 -9.2598 34.8324 -10.4199 33.5811 -5.17286 TIMING: 46326000 CPU: 70845, 0.00923723/step Wall: 70845, 0.00923723/step, 9.42711 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46326000 1874.5824 10435.4186 6871.5396 94.3815 -81773.5957 798.4764 0.0000 0.0000 24297.2764 -37401.9208 308.7730 -61699.1972 -37223.8038 308.4699 512.7801 560.4171 349063.7447 -6.8392 -8.0805 PRESSURE: 46326500 107.394 -35.2095 -149.262 -35.2095 -66.9655 368.658 -149.262 368.658 -153.657 GPRESSURE: 46326500 78.0398 96.1286 -150.604 19.2072 55.9431 247.526 -239.48 473.48 -183.253 PRESSAVG: 46326500 -44.4559 -0.515203 19.8924 -0.515203 11.1706 22.9637 19.8924 22.9637 30.1128 GPRESSAVG: 46326500 -44.2479 -0.168145 19.5553 -1.88109 12.5561 24.4859 18.5926 22.0415 28.4916 TIMING: 46326500 CPU: 70849.6, 0.0092033/step Wall: 70849.6, 0.00920329/step, 9.39119 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46326500 1875.7607 10425.7558 6827.7726 96.4246 -81666.3377 651.1119 0.0000 0.0000 24395.3900 -37394.1221 310.0198 -61789.5122 -37214.0929 308.9309 -37.7430 -16.4233 350364.7237 -1.0575 -1.0667 PRESSURE: 46327000 -324.499 177.191 -1.17922 177.191 -337.475 273.544 -1.17922 273.544 -78.7699 GPRESSURE: 46327000 -333.785 122.21 35.6448 95.1886 -266.987 302.646 91.5246 284.913 -76.5466 PRESSAVG: 46327000 93.8993 41.0062 -57.0262 41.0062 -55.985 24.8505 -57.0262 24.8505 -17.0721 GPRESSAVG: 46327000 93.4133 41.0562 -58.6394 40.3977 -56.1743 24.2225 -58.9682 25.8018 -17.6973 TIMING: 46327000 CPU: 70854.2, 0.00919152/step Wall: 70854.2, 0.00919153/step, 9.37791 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46327000 1914.4749 10388.1206 6874.6680 83.2673 -81483.6260 640.9062 0.0000 0.0000 24510.6587 -37071.5302 311.4846 -61582.1888 -36888.7294 309.1938 -246.9145 -225.7727 351009.8689 6.9474 6.5139 LDB: ============= START OF LOAD BALANCING ============== 70859.4 LDB: ============== END OF LOAD BALANCING =============== 70859.4 LDB: =============== DONE WITH MIGRATION ================ 70859.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70859.8 LDB: Largest compute 3083 load 0.043803 is 13.3% of average load 0.328889 LDB: Average compute 0.011232 is 3.4% of average load 0.328889 LDB: TIME 70859.8 LOAD: AVG 0.328889 MAX 0.3509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70859.8 LOAD: AVG 0.328889 MAX 0.3509 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70859.8 LOAD: AVG 0.328889 MAX 0.34664 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70859.8 LDB: =============== DONE WITH MIGRATION ================ 70859.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46327500 -268.97 127.344 66.8372 127.344 -641.867 -30.5422 66.8372 -30.5422 -522.437 GPRESSURE: 46327500 -190.056 71.1723 106.599 149.111 -602.628 -0.595546 27.7528 7.10055 -610.901 PRESSAVG: 46327500 27.5129 41.8609 -50.4444 41.8609 -50.4392 14.6944 -50.4444 14.6944 -22.7585 GPRESSAVG: 46327500 26.9188 40.4787 -50.5963 42.8287 -49.9027 16.0956 -53.4528 12.8318 -23.3961 TIMING: 46327500 CPU: 70858.8, 0.00923764/step Wall: 70858.8, 0.00923764/step, 9.42367 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46327500 1917.3814 10394.9614 6839.1268 89.3952 -81122.3284 504.7708 0.0000 0.0000 24224.5203 -37152.1725 307.8484 -61376.6928 -36978.6847 309.9760 -477.7579 -467.8620 350989.9767 -15.2283 -15.4600 PRESSURE: 46328000 114.695 29.9436 18.3178 29.9436 359.559 38.3389 18.3178 38.3389 453.032 GPRESSURE: 46328000 253.266 118.717 34.1306 -59.4279 248.683 126.683 -30.2899 80.7872 442.022 PRESSAVG: 46328000 19.6287 -35.936 -25.5233 -35.936 -37.4804 29.7593 -25.5233 29.7593 0.386192 GPRESSAVG: 46328000 20.532 -34.974 -25.4643 -36.1222 -36.0408 28.5411 -25.778 29.7928 -0.165484 TIMING: 46328000 CPU: 70863.4, 0.00919682/step Wall: 70863.4, 0.00919682/step, 9.38076 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46328000 1898.7828 10421.6136 6841.2480 104.3649 -81537.7574 647.4443 0.0000 0.0000 24310.2343 -37314.0695 308.9376 -61624.3038 -37142.6492 308.6647 309.0955 314.6569 349436.7596 -5.8218 -5.2248 PRESSURE: 46328500 -0.510601 -160.405 -128.71 -160.405 38.2914 -70.962 -128.71 -70.962 706.778 GPRESSURE: 46328500 141.611 -62.317 -170.227 29.4245 -16.4489 -165.208 -133.787 -80.849 699.01 PRESSAVG: 46328500 -33.6781 25.8481 -5.85019 25.8481 10.6764 -32.8794 -5.85019 -32.8794 24.614 GPRESSAVG: 46328500 -34.468 27.0698 -4.3221 26.2186 9.74842 -31.6447 -6.81141 -33.6512 25.1333 TIMING: 46328500 CPU: 70868, 0.00922049/step Wall: 70868, 0.0092205/step, 9.40363 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46328500 1877.5162 10490.5098 6850.7920 90.4985 -81171.6656 473.6318 0.0000 0.0000 24545.7023 -36843.0149 311.9300 -61388.7173 -36670.8636 311.3431 248.1861 274.7240 348795.2170 0.5375 0.1379 LDB: ============= START OF LOAD BALANCING ============== 70874.2 LDB: ============== END OF LOAD BALANCING =============== 70874.2 LDB: =============== DONE WITH MIGRATION ================ 70874.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70874.5 LDB: Largest compute 3084 load 0.046486 is 14.1% of average load 0.329456 LDB: Average compute 0.011251 is 3.4% of average load 0.329456 LDB: TIME 70874.5 LOAD: AVG 0.329456 MAX 0.358366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70874.5 LOAD: AVG 0.329456 MAX 0.358366 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70874.5 LOAD: AVG 0.329456 MAX 0.347089 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70874.5 LDB: =============== DONE WITH MIGRATION ================ 70874.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46329000 -434.275 106.157 -130.101 106.157 -174.097 87.0056 -130.101 87.0056 -300.542 GPRESSURE: 46329000 -443.835 50.2471 -114.06 71.8504 -156.261 185.662 -110.679 -10.9158 -197.247 PRESSAVG: 46329000 -29.4247 -2.52718 4.46573 -2.52718 19.6979 25.698 4.46573 25.698 0.558708 GPRESSAVG: 46329000 -30.1633 -1.60571 2.94819 -2.59154 18.3018 26.0346 5.03921 27.0353 0.979536 TIMING: 46329000 CPU: 70872.6, 0.00925572/step Wall: 70872.6, 0.00925572/step, 9.43827 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46329000 1880.0993 10502.3617 6875.2870 94.8086 -81020.1180 310.3292 0.0000 0.0000 24502.3053 -36854.9269 311.3785 -61357.2322 -36673.0777 311.4763 -302.9717 -265.7811 349950.8472 -3.0560 -3.6273 PRESSURE: 46329500 48.2669 -19.2559 -54.4191 -19.2559 96.2046 386.872 -54.4191 386.872 406.293 GPRESSURE: 46329500 27.9471 -97.504 -44.911 -35.8315 196.299 456.585 159.409 502.741 371.844 PRESSAVG: 46329500 -10.6377 -52.354 -17.4556 -52.354 72.0117 12.9931 -17.4556 12.9931 10.8933 GPRESSAVG: 46329500 -11.3347 -54.0589 -18.1212 -53.7337 72.9477 14.1211 -16.8872 11.4681 10.5443 TIMING: 46329500 CPU: 70877.2, 0.0092039/step Wall: 70877.2, 0.0092039/step, 9.38414 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46329500 1932.5651 10420.6189 6852.5047 75.6179 -81347.1962 610.4425 0.0000 0.0000 24581.4664 -36873.9806 312.3845 -61455.4470 -36685.8503 310.8938 183.5883 198.6968 349251.1703 24.0891 24.0524 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 39.7285 -246.025 -33.2814 -246.025 -84.4147 -14.2826 -33.2814 -14.2826 93.0043 GPRESSURE: 46330000 162.711 -276.098 40.5894 -275.982 -86.5883 107.061 93.2904 -92.2695 116.844 PRESSAVG: 46330000 -30.9591 -58.4221 -57.8689 -58.4221 17.0561 60.1559 -57.8689 60.1559 19.0423 GPRESSAVG: 46330000 -29.618 -56.9444 -57.2967 -59.4439 15.684 59.2775 -57.9623 63.3844 19.3581 TIMING: 46330000 CPU: 70881.9, 0.00922028/step Wall: 70881.9, 0.00922028/step, 9.39956 hours remaining, 3926.460938 MB of memory 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 1906.4959 10505.9342 6883.5735 96.1334 -81236.8452 515.6723 0.0000 0.0000 24386.7827 -36942.2531 309.9104 -61329.0359 -36771.2342 310.3591 16.1060 64.3223 350742.2468 1.7131 1.8080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46330000 PRESSURE: 46330500 32.1389 13.7613 705.17 13.7613 -61.2033 -60.7313 705.17 -60.7313 -254.285 GPRESSURE: 46330500 37.5935 45.2445 566.031 -161.53 58.1653 -77.6778 486.745 -161.385 -293.755 PRESSAVG: 46330500 -16.6453 -25.491 -35.9672 -25.491 -9.84374 28.7919 -35.9672 28.7919 -7.60968 GPRESSAVG: 46330500 -17.3555 -25.9372 -34.258 -24.2879 -10.3288 27.6462 -38.4712 25.2603 -6.08849 TIMING: 46330500 CPU: 70886.5, 0.00922111/step Wall: 70886.5, 0.00922111/step, 9.39913 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46330500 1943.0747 10447.0969 6861.9784 97.0276 -81662.1546 909.5988 0.0000 0.0000 24449.1217 -36954.2564 310.7026 -61403.3782 -36775.0785 310.1676 -94.4498 -65.9989 351266.9410 -11.3662 -11.2576 LDB: ============= START OF LOAD BALANCING ============== 70888.9 LDB: ============== END OF LOAD BALANCING =============== 70888.9 LDB: =============== DONE WITH MIGRATION ================ 70888.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70889.3 LDB: Largest compute 3084 load 0.044629 is 13.5% of average load 0.330003 LDB: Average compute 0.011208 is 3.4% of average load 0.330003 LDB: TIME 70889.3 LOAD: AVG 0.330003 MAX 0.356167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70889.3 LOAD: AVG 0.330003 MAX 0.356167 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70889.3 LOAD: AVG 0.330003 MAX 0.347392 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70889.3 LDB: =============== DONE WITH MIGRATION ================ 70889.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46331000 186.111 194.595 282.039 194.595 -255.248 -126.176 282.039 -126.176 99.1343 GPRESSURE: 46331000 47.2526 119.894 301.817 300.883 4.46347 -181.453 217.27 -258.959 3.39644 PRESSAVG: 46331000 -34.6546 -9.69217 28.1651 -9.69217 -19.1121 1.98705 28.1651 1.98705 3.15112 GPRESSAVG: 46331000 -35.3015 -9.49434 26.5092 -7.88032 -18.3239 4.35123 28.6039 2.92407 1.88679 TIMING: 46331000 CPU: 70891.1, 0.0092332/step Wall: 70891.1, 0.0092332/step, 9.41017 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46331000 1880.9794 10500.0714 6839.5547 76.4103 -81394.5948 569.2207 0.0000 0.0000 24361.3426 -37167.0157 309.5871 -61528.3583 -36990.3359 309.0508 9.9992 18.3708 351429.2139 -16.8718 -17.2462 PRESSURE: 46331500 126.465 141.162 -173.006 141.162 -157.827 -90.5497 -173.006 -90.5497 -454.608 GPRESSURE: 46331500 70.2537 68.0188 -221.166 38.691 -18.1453 -99.3199 -133.893 -18.9077 -485.185 PRESSAVG: 46331500 -56.2032 -12.2473 22.5303 -12.2473 14.841 -6.72351 22.5303 -6.72351 2.14289 GPRESSAVG: 46331500 -55.2015 -10.0684 24.3776 -13.0517 13.4284 -8.46252 20.1387 -5.20488 2.30359 TIMING: 46331500 CPU: 70895.7, 0.00923909/step Wall: 70895.7, 0.0092391/step, 9.4149 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46331500 1905.8398 10444.2316 6819.7292 96.4944 -81480.4770 595.1035 0.0000 0.0000 24335.3610 -37283.7175 309.2569 -61619.0785 -37100.2710 309.4319 -161.9901 -144.3588 349815.5053 -13.0731 -13.1565 PRESSURE: 46332000 269.026 154.799 -13.0709 154.799 243.291 -203.913 -13.0709 -203.913 261.55 GPRESSURE: 46332000 329.054 160.872 -38.9422 132.694 174.222 -178.319 -47.4852 -100.188 354.927 PRESSAVG: 46332000 -5.36473 32.5087 -15.5823 32.5087 -8.06468 -29.6356 -15.5823 -29.6356 -21.9165 GPRESSAVG: 46332000 -5.83004 31.4846 -14.0463 29.7703 -10.4008 -30.6226 -17.2778 -29.97 -22.1811 TIMING: 46332000 CPU: 70900.3, 0.00921132/step Wall: 70900.3, 0.00921132/step, 9.38531 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46332000 1914.1774 10355.5063 6872.2667 87.3389 -81307.0969 596.8803 0.0000 0.0000 24488.8034 -36992.1239 311.2069 -61480.9273 -36815.2099 309.8486 257.9556 286.0679 349950.3039 -11.7820 -12.8040 LDB: ============= START OF LOAD BALANCING ============== 70903.7 LDB: ============== END OF LOAD BALANCING =============== 70903.7 LDB: =============== DONE WITH MIGRATION ================ 70903.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70904.1 LDB: Largest compute 3084 load 0.045527 is 13.9% of average load 0.328398 LDB: Average compute 0.011196 is 3.4% of average load 0.328398 LDB: TIME 70904.1 LOAD: AVG 0.328398 MAX 0.355617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70904.1 LOAD: AVG 0.328398 MAX 0.355617 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70904.1 LOAD: AVG 0.328398 MAX 0.345805 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70904.1 LDB: =============== DONE WITH MIGRATION ================ 70904.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46332500 50.7697 -81.3614 224.837 -81.3614 -64.6882 -352.453 224.837 -352.453 -141.39 GPRESSURE: 46332500 110.119 41.0148 197.302 -106.972 -197.37 -437.374 140.173 -499.853 -10.8674 PRESSAVG: 46332500 -67.5822 -2.79513 2.50575 -2.79513 25.0031 -36.8181 2.50575 -36.8181 0.241793 GPRESSAVG: 46332500 -68.6772 -2.80694 0.928571 -3.73089 23.8961 -38.5573 4.44578 -34.8888 0.467475 TIMING: 46332500 CPU: 70904.9, 0.00926737/step Wall: 70904.9, 0.00926737/step, 9.44114 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46332500 1868.7581 10401.1652 6888.0323 94.1940 -81443.7468 769.5789 0.0000 0.0000 24190.3875 -37231.6309 307.4146 -61422.0184 -37059.2157 309.8281 -51.7693 -32.7063 350304.0474 -14.1124 -14.7712 PRESSURE: 46333000 90.7661 227.13 -232.287 227.13 509.499 -164.692 -232.287 -164.692 -308.003 GPRESSURE: 46333000 204.406 199.928 -64.9509 241.832 437.636 -142.586 -250.827 -4.2071 -221.935 PRESSAVG: 46333000 -0.689409 -22.1579 -21.3313 -22.1579 0.178353 -21.2555 -21.3313 -21.2555 22.8232 GPRESSAVG: 46333000 -0.753385 -22.2661 -21.2009 -23.6006 0.849662 -18.1769 -22.334 -23.0196 21.2497 TIMING: 46333000 CPU: 70909.5, 0.00914083/step Wall: 70909.5, 0.00914083/step, 9.31095 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46333000 1871.5906 10370.4696 6830.9804 84.5501 -81681.0007 887.2050 0.0000 0.0000 24479.3256 -37156.8795 311.0865 -61636.2051 -36973.6696 309.6593 97.4205 140.0357 350370.8821 7.4374 7.1153 PRESSURE: 46333500 161.72 116.408 79.175 116.408 306.146 -82.8132 79.175 -82.8132 -65.3921 GPRESSURE: 46333500 1.10726 120.939 160.468 148.658 482.286 -131.183 227.213 8.98805 8.68748 PRESSAVG: 46333500 7.14317 -2.85251 39.8433 -2.85251 23.4804 -88.8183 39.8433 -88.8183 28.0199 GPRESSAVG: 46333500 6.5303 -3.37633 39.7686 -2.90113 24.5697 -88.3766 40.9257 -89.0054 26.8164 TIMING: 46333500 CPU: 70914.1, 0.00915862/step Wall: 70914.1, 0.00915862/step, 9.3278 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46333500 1926.7300 10410.8840 6931.7898 82.2835 -81825.9474 914.1881 0.0000 0.0000 24300.9260 -37259.1459 308.8193 -61560.0719 -37083.7996 309.4039 134.1580 164.0270 349990.5186 19.5478 19.3055 LDB: ============= START OF LOAD BALANCING ============== 70918.4 LDB: ============== END OF LOAD BALANCING =============== 70918.4 LDB: =============== DONE WITH MIGRATION ================ 70918.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70918.8 LDB: Largest compute 454 load 0.045493 is 13.8% of average load 0.329670 LDB: Average compute 0.011230 is 3.4% of average load 0.329670 LDB: TIME 70918.8 LOAD: AVG 0.32967 MAX 0.353069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70918.8 LOAD: AVG 0.32967 MAX 0.353069 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70918.8 LOAD: AVG 0.32967 MAX 0.347373 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70918.8 LDB: =============== DONE WITH MIGRATION ================ 70918.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46334000 -153.271 148.452 -185.502 148.452 -234.597 -251.474 -185.502 -251.474 -288.642 GPRESSURE: 46334000 -112.614 196.722 -200.257 147.664 -299.492 -277.082 -212.773 -40.3514 -163.664 PRESSAVG: 46334000 -32.381 1.13404 38.315 1.13404 -17.1106 -13.6145 38.315 -13.6145 -27.9942 GPRESSAVG: 46334000 -33.1146 2.91665 37.4474 1.95717 -17.5355 -12.452 37.0992 -13.7103 -27.5033 TIMING: 46334000 CPU: 70918.7, 0.00919905/step Wall: 70918.7, 0.00919905/step, 9.3677 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46334000 1881.5598 10315.6688 6887.1544 92.2634 -81611.2001 791.2368 0.0000 0.0000 24298.1446 -37345.1724 308.7840 -61643.3170 -37159.9558 309.4346 -225.5032 -191.9231 350351.8165 -25.8286 -26.0512 PRESSURE: 46334500 -210.344 256.667 103.537 256.667 382.128 27.6159 103.537 27.6159 458.926 GPRESSURE: 46334500 -178.724 168.567 11.6885 152.635 419.173 59.4602 115.862 20.262 441.942 PRESSAVG: 46334500 6.36182 -24.8601 -35.272 -24.8601 -11.1309 -26.6379 -35.272 -26.6379 -20.1734 GPRESSAVG: 46334500 6.05428 -24.5833 -36.6846 -27.8143 -11.6172 -27.4205 -34.2279 -26.8534 -20.5613 TIMING: 46334500 CPU: 70923.3, 0.00921894/step Wall: 70923.3, 0.00921894/step, 9.38667 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46334500 1919.4863 10424.5311 6876.0983 84.6974 -81351.3286 675.3105 0.0000 0.0000 24422.7400 -36948.4650 310.3674 -61371.2050 -36776.5250 310.2376 210.2365 227.4637 350185.1660 -8.3142 -8.7081 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 297.668 -59.5557 -279.234 -59.5557 339.168 218.951 -279.234 218.951 23.9621 GPRESSURE: 46335000 332.206 -73.797 -191.675 -154.315 362.708 168.927 -176.113 268.289 98.8763 PRESSAVG: 46335000 30.5516 25.2968 1.50412 25.2968 55.9759 -11.9539 1.50412 -11.9539 47.2428 GPRESSAVG: 46335000 30.8742 26.1073 1.99512 27.578 56.1438 -12.2347 1.97901 -12.4035 46.7032 TIMING: 46335000 CPU: 70927.9, 0.00920486/step Wall: 70927.9, 0.00920486/step, 9.37106 hours remaining, 3926.460938 MB of memory 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 1883.3782 10570.7500 6918.0694 104.5895 -81304.8282 567.2023 0.0000 0.0000 24362.7951 -36898.0437 309.6056 -61260.8388 -36717.4597 310.6671 220.2660 264.5969 350678.1376 44.5901 44.5738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46335000 LDB: ============= START OF LOAD BALANCING ============== 70933.1 LDB: ============== END OF LOAD BALANCING =============== 70933.1 LDB: =============== DONE WITH MIGRATION ================ 70933.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70933.5 LDB: Largest compute 3083 load 0.043591 is 13.3% of average load 0.328123 LDB: Average compute 0.011163 is 3.4% of average load 0.328123 LDB: TIME 70933.5 LOAD: AVG 0.328123 MAX 0.354844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70933.5 LOAD: AVG 0.328123 MAX 0.354844 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70933.5 LOAD: AVG 0.328123 MAX 0.345906 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70933.5 LDB: =============== DONE WITH MIGRATION ================ 70933.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46335500 -141.825 -428.885 -45.2536 -428.885 115.647 -14.1421 -45.2536 -14.1421 101.181 GPRESSURE: 46335500 59.8989 -280.989 -74.5169 -279.717 84.0716 -8.67787 128.208 -176.571 25.9453 PRESSAVG: 46335500 109.296 -7.1548 -66.4569 -7.1548 -125.926 -49.2114 -66.4569 -49.2114 -22.792 GPRESSAVG: 46335500 110.341 -5.68694 -66.3298 -7.43504 -125.202 -47.8701 -67.0611 -48.4223 -22.0727 TIMING: 46335500 CPU: 70932.5, 0.00921189/step Wall: 70932.5, 0.00921189/step, 9.37694 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46335500 1893.3576 10399.4330 6839.3652 86.1239 -81344.9618 713.4959 0.0000 0.0000 24261.7146 -37151.4715 308.3210 -61413.1861 -36979.6807 310.1788 25.0007 56.6386 351629.7330 -13.1408 -12.3111 PRESSURE: 46336000 55.8018 114.679 101.076 114.679 314.592 89.6122 101.076 89.6122 318.607 GPRESSURE: 46336000 191.076 105.954 35.3576 37.0813 205.348 262.37 31.0821 48.6714 351.13 PRESSAVG: 46336000 19.9425 20.9014 -25.9352 20.9014 20.5196 12.1332 -25.9352 12.1332 -10.5555 GPRESSAVG: 46336000 19.7549 19.4873 -26.1342 21.4088 20.8044 10.6594 -28.8145 12.8696 -11.915 TIMING: 46336000 CPU: 70937.1, 0.00918927/step Wall: 70937.1, 0.00918927/step, 9.35264 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46336000 1871.3480 10385.3688 6871.9296 87.6688 -81628.6195 877.2487 0.0000 0.0000 24174.6400 -37360.4156 307.2145 -61535.0556 -37181.6167 308.9331 229.6668 249.1848 350999.0345 9.9689 9.5481 PRESSURE: 46336500 98.775 -217.855 -231.985 -217.855 39.7327 -82.9854 -231.985 -82.9854 183.228 GPRESSURE: 46336500 49.9161 -220.635 -225.02 -97.3267 105.768 -42.281 -242.121 -124.674 172.637 PRESSAVG: 46336500 -38.4838 16.0195 6.8589 16.0195 -49.4983 -20.8706 6.8589 -20.8706 10.2271 GPRESSAVG: 46336500 -38.4415 17.0227 8.04648 15.7562 -50.7582 -20.0186 5.94563 -23.4311 9.58868 TIMING: 46336500 CPU: 70941.7, 0.00920632/step Wall: 70941.7, 0.00920632/step, 9.36871 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46336500 1899.1683 10380.6417 6882.1934 87.8837 -81659.0679 733.6153 0.0000 0.0000 24289.4201 -37386.1453 308.6731 -61675.5654 -37211.9785 308.0968 107.2451 109.4406 349872.7481 -25.9184 -26.5370 LDB: ============= START OF LOAD BALANCING ============== 70947.9 LDB: ============== END OF LOAD BALANCING =============== 70947.9 LDB: =============== DONE WITH MIGRATION ================ 70947.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70948.2 LDB: Largest compute 1040 load 0.042987 is 13.1% of average load 0.328624 LDB: Average compute 0.011199 is 3.4% of average load 0.328624 LDB: TIME 70948.2 LOAD: AVG 0.328624 MAX 0.349365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70948.2 LOAD: AVG 0.328624 MAX 0.349365 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70948.2 LOAD: AVG 0.328624 MAX 0.345713 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70948.2 LDB: =============== DONE WITH MIGRATION ================ 70948.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46337000 -236.274 -278.035 13.5202 -278.035 -104.862 260.445 13.5202 260.445 83.95 GPRESSURE: 46337000 -361.285 -100.816 81.4897 -229.842 -70.7749 132.147 31.9335 217.016 239.508 PRESSAVG: 46337000 -49.7237 13.8754 9.53391 13.8754 33.6255 -59.2234 9.53391 -59.2234 -8.86889 GPRESSAVG: 46337000 -49.2774 13.8815 6.85662 12.4302 33.4573 -58.5078 11.0852 -57.9618 -9.17704 TIMING: 46337000 CPU: 70946.3, 0.00923034/step Wall: 70946.3, 0.00923034/step, 9.39187 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46337000 1839.2822 10332.0296 6919.8970 96.2336 -81179.8184 508.4939 0.0000 0.0000 24321.1073 -37162.7749 309.0758 -61483.8821 -36983.5451 308.7977 -85.7288 -64.1839 351635.1704 -8.3224 -8.3324 PRESSURE: 46337500 -15.3649 -12.2197 -87.0323 -12.2197 -183.748 295.184 -87.0323 295.184 405.737 GPRESSURE: 46337500 63.3362 118.465 -126.316 61.849 -136.181 397.781 -169.93 167.162 291.564 PRESSAVG: 46337500 74.5098 43.2187 24.9321 43.2187 -45.5386 -42.5997 24.9321 -42.5997 0.988492 GPRESSAVG: 46337500 74.4332 43.5742 24.789 44.6743 -46.1182 -43.1822 23.5442 -42.5471 2.25087 TIMING: 46337500 CPU: 70951, 0.00928217/step Wall: 70951, 0.00928217/step, 9.44331 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46337500 1917.9950 10376.2751 6889.3722 103.2175 -81417.2791 712.0494 0.0000 0.0000 24397.7052 -37020.6647 310.0492 -61418.3699 -36835.5724 309.1433 68.8749 72.9061 350177.3711 9.9865 10.1886 PRESSURE: 46338000 -990.793 205.553 -3.08563 205.553 396.561 365.835 -3.08563 365.835 -317.846 GPRESSURE: 46338000 -995.329 68.455 28.8929 236.299 450.01 229.522 -61.6892 231.498 -287.284 PRESSAVG: 46338000 21.5693 2.24483 3.78447 2.24483 -39.4906 14.0566 3.78447 14.0566 14.9168 GPRESSAVG: 46338000 23.8429 -0.149498 2.34917 2.36778 -41.4099 14.375 4.97126 15.0812 15.711 TIMING: 46338000 CPU: 70955.6, 0.00923299/step Wall: 70955.6, 0.00923299/step, 9.392 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46338000 1913.4752 10553.7394 6890.9082 84.2911 -80988.8188 446.6725 0.0000 0.0000 24415.7533 -36683.9790 310.2786 -61099.7323 -36507.4636 311.0533 -304.0259 -277.5346 350181.5479 -1.0015 -0.6187 PRESSURE: 46338500 -196.675 82.0437 -310.894 82.0437 -437.123 -120.064 -310.894 -120.064 159.152 GPRESSURE: 46338500 -121.794 -24.8046 -168.127 53.2637 -370.539 -60.5082 -195.661 -342.268 20.4911 PRESSAVG: 46338500 0.176901 33.3381 17.2332 33.3381 20.766 3.00698 17.2332 3.00698 4.09264 GPRESSAVG: 46338500 -1.66561 34.9301 16.5427 31.1234 21.4516 2.59342 18.7085 4.23235 3.10608 TIMING: 46338500 CPU: 70960.2, 0.00930081/step Wall: 70960.2, 0.00930081/step, 9.4597 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46338500 1967.3563 10521.1150 6901.8895 78.2536 -81272.6211 574.3792 0.0000 0.0000 24557.1478 -36672.4796 312.0754 -61229.6275 -36503.1779 311.4941 -158.2154 -157.2808 350100.2461 8.3452 7.6307 LDB: ============= START OF LOAD BALANCING ============== 70962.7 LDB: ============== END OF LOAD BALANCING =============== 70962.7 LDB: =============== DONE WITH MIGRATION ================ 70962.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70963.1 LDB: Largest compute 3083 load 0.045221 is 13.8% of average load 0.328098 LDB: Average compute 0.011208 is 3.4% of average load 0.328098 LDB: TIME 70963.1 LOAD: AVG 0.328098 MAX 0.361798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70963.1 LOAD: AVG 0.328098 MAX 0.361798 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70963.1 LOAD: AVG 0.328098 MAX 0.345593 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70963.1 LDB: =============== DONE WITH MIGRATION ================ 70963.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46339000 -708.376 -150.502 242.731 -150.502 238.011 585.877 242.731 585.877 351.2 GPRESSURE: 46339000 -483.186 -5.10146 388.511 -103.454 100.155 476.294 156.008 688.83 359.647 PRESSAVG: 46339000 -48.7171 39.1855 -2.77158 39.1855 36.2647 -28.2673 -2.77158 -28.2673 4.91246 GPRESSAVG: 46339000 -48.5239 37.6414 -2.42218 38.2658 36.2645 -26.6528 -6.01621 -29.4748 5.48031 TIMING: 46339000 CPU: 70964.9, 0.0092639/step Wall: 70964.9, 0.0092639/step, 9.42087 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46339000 1966.6439 10656.7198 6903.7721 88.4022 -81632.4532 701.8743 0.0000 0.0000 24446.5400 -36868.5011 310.6698 -61315.0411 -36693.0193 311.6963 -39.7218 -7.7946 350144.6815 -2.5133 -2.2597 PRESSURE: 46339500 254.19 395.209 51.4807 395.209 883.295 449.097 51.4807 449.097 -77.1295 GPRESSURE: 46339500 224.156 262.741 154.01 496.123 912.3 431.981 -5.6956 385.006 19.1771 PRESSAVG: 46339500 -66.4057 -32.9139 5.69071 -32.9139 52.1392 -7.46496 5.69071 -7.46496 8.65158 GPRESSAVG: 46339500 -66.6935 -33.175 5.32214 -30.8159 52.539 -9.66278 7.06983 -7.48364 8.01184 TIMING: 46339500 CPU: 70969.5, 0.00921736/step Wall: 70969.5, 0.00921736/step, 9.37226 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46339500 1906.0794 10457.7502 6956.2312 95.5259 -81418.9702 637.4536 0.0000 0.0000 24494.7649 -36871.1649 311.2827 -61365.9299 -36691.8501 310.0775 353.4521 385.2110 349883.9061 -1.8716 -2.0476 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 200.345 406.606 -46.8207 406.606 128.341 52.8135 -46.8207 52.8135 154.907 GPRESSURE: 46340000 349.606 332.218 -41.7551 336.054 89.1853 -46.9002 -65.8109 160.238 112.241 PRESSAVG: 46340000 -1.74921 8.25418 -12.9809 8.25418 -3.7613 2.17459 -12.9809 2.17459 26.939 GPRESSAVG: 46340000 -3.30086 8.4672 -13.0671 6.53406 -3.65437 2.76868 -11.8359 0.93704 26.478 TIMING: 46340000 CPU: 70974.1, 0.00921452/step Wall: 70974.1, 0.00921452/step, 9.3681 hours remaining, 3926.460938 MB of memory 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 1864.9513 10374.3829 6878.0857 92.5667 -81175.2152 752.2977 0.0000 0.0000 24522.2335 -36690.6974 311.6317 -61212.9309 -36512.2437 310.9570 161.1975 183.6774 352021.8376 7.1428 6.5076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46340000 LDB: ============= START OF LOAD BALANCING ============== 70977.5 LDB: ============== END OF LOAD BALANCING =============== 70977.5 LDB: =============== DONE WITH MIGRATION ================ 70977.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70977.8 LDB: Largest compute 454 load 0.044186 is 13.4% of average load 0.329397 LDB: Average compute 0.011239 is 3.4% of average load 0.329397 LDB: TIME 70977.8 LOAD: AVG 0.329397 MAX 0.356825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70977.8 LOAD: AVG 0.329397 MAX 0.356825 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70977.8 LOAD: AVG 0.329397 MAX 0.34675 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70977.8 LDB: =============== DONE WITH MIGRATION ================ 70977.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46340500 325.35 -37.1835 68.5053 -37.1835 -16.841 52.9002 68.5053 52.9002 311.178 GPRESSURE: 46340500 389.787 -19.4095 -126.816 -53.5036 -7.60804 86.3472 179.811 58.8512 262.827 PRESSAVG: 46340500 17.2107 21.7988 54.7989 21.7988 -4.29743 -3.53477 54.7989 -3.53477 15.8137 GPRESSAVG: 46340500 17.3448 23.1224 54.3791 20.0707 -2.89872 -3.42647 55.0778 -3.30696 15.698 TIMING: 46340500 CPU: 70978.7, 0.00923602/step Wall: 70978.7, 0.00923602/step, 9.38867 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46340500 1854.8619 10308.9292 6861.9099 84.5884 -81543.1286 935.5420 0.0000 0.0000 24540.2489 -36957.0483 311.8607 -61497.2973 -36772.5820 310.7859 206.5621 215.0019 350237.3752 9.5757 10.0480 PRESSURE: 46341000 -202.924 -32.7348 413.913 -32.7348 -777.809 -54.6737 413.913 -54.6737 -76.8173 GPRESSURE: 46341000 -197.125 81.4405 340.749 -73.8933 -661.413 -232.073 446.409 -107.75 -104.231 PRESSAVG: 46341000 3.66659 -25.1107 35.7774 -25.1107 13.8648 -0.179044 35.7774 -0.179044 -5.33882 GPRESSAVG: 46341000 3.06972 -24.2353 36.7926 -27.0082 13.934 -0.720828 35.7792 1.81167 -4.38688 TIMING: 46341000 CPU: 70983.3, 0.00924962/step Wall: 70983.3, 0.00924962/step, 9.40121 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46341000 1914.9162 10507.4037 6901.6644 84.9383 -81194.8576 565.5712 0.0000 0.0000 24358.1037 -36862.2601 309.5460 -61220.3638 -36691.8975 310.8144 -352.5167 -320.9229 352041.2034 4.0642 4.2056 PRESSURE: 46341500 151.167 152.681 109.772 152.681 363.41 173.439 109.772 173.439 306.867 GPRESSURE: 46341500 274.449 20.2866 158.975 -0.88082 323.073 156.099 97.0952 0.219917 295.285 PRESSAVG: 46341500 -16.7045 3.10557 57.6143 3.10557 6.62123 -23.9163 57.6143 -23.9163 -16.943 GPRESSAVG: 46341500 -18.297 4.52711 58.4026 2.71437 6.81562 -25.1938 57.7579 -23.7213 -17.0546 TIMING: 46341500 CPU: 70988, 0.00925946/step Wall: 70988, 0.00925946/step, 9.40992 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46341500 1928.6680 10411.2432 6995.5776 97.4080 -81301.1881 686.5772 0.0000 0.0000 24637.6679 -36544.0462 313.0987 -61181.7140 -36366.3764 311.5374 273.8145 297.6025 350008.2222 -9.0088 -9.5120 LDB: ============= START OF LOAD BALANCING ============== 70992.3 LDB: ============== END OF LOAD BALANCING =============== 70992.3 LDB: =============== DONE WITH MIGRATION ================ 70992.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70992.6 LDB: Largest compute 590 load 0.042187 is 12.9% of average load 0.328222 LDB: Average compute 0.011225 is 3.4% of average load 0.328222 LDB: TIME 70992.6 LOAD: AVG 0.328222 MAX 0.354589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 70992.7 LOAD: AVG 0.328222 MAX 0.354589 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 70992.7 LOAD: AVG 0.328222 MAX 0.345124 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 70992.7 LDB: =============== DONE WITH MIGRATION ================ 70992.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46342000 -69.3163 -95.6513 204.62 -95.6513 -141.292 72.3822 204.62 72.3822 249.83 GPRESSURE: 46342000 -57.1967 -166.951 199.262 -36.1568 -78.2849 -5.83049 203.623 -73.6105 216.458 PRESSAVG: 46342000 64.5333 10.2174 11.5635 10.2174 -0.560717 12.5676 11.5635 12.5676 23.1011 GPRESSAVG: 46342000 62.9075 8.27229 9.82213 11.0897 -2.62074 12.8173 12.4614 13.2672 23.3381 TIMING: 46342000 CPU: 70992.6, 0.00927797/step Wall: 70992.6, 0.00927797/step, 9.42745 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46342000 1854.9377 10349.7732 6956.5100 93.1754 -81329.3753 571.4701 0.0000 0.0000 24545.3216 -36958.1872 311.9251 -61503.5088 -36784.1959 310.9697 13.0740 26.9922 351824.0192 29.0245 27.8750 PRESSURE: 46342500 -54.2271 31.5301 193.783 31.5301 17.5261 78.5539 193.783 78.5539 -24.578 GPRESSURE: 46342500 -55.9864 -148.191 57.9348 102.665 167.834 28.2298 -0.514313 167.909 -69.2325 PRESSAVG: 46342500 -2.98159 -19.5345 -63.4594 -19.5345 -13.565 -86.0784 -63.4594 -86.0784 37.4902 GPRESSAVG: 46342500 -3.00353 -16.9545 -62.9093 -19.9025 -13.2357 -85.7373 -63.321 -86.6693 38.2616 TIMING: 46342500 CPU: 70997.2, 0.00921975/step Wall: 70997.2, 0.00921975/step, 9.36701 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46342500 1860.9233 10407.8205 6968.3648 93.3207 -81386.3936 626.5362 0.0000 0.0000 24484.3919 -36945.0362 311.1508 -61429.4280 -36761.9953 310.6118 -20.4263 14.2050 351680.5201 6.9812 7.3408 PRESSURE: 46343000 350.404 -175.279 280.892 -175.279 -363.919 181.99 280.892 181.99 -393.603 GPRESSURE: 46343000 301.887 -127.386 248.875 -42.4947 -426.544 172.43 179.209 14.4288 -246.405 PRESSAVG: 46343000 -47.7881 4.31261 -64.159 4.31261 -9.05323 -11.9028 -64.159 -11.9028 -11.2373 GPRESSAVG: 46343000 -48.144 5.43674 -63.264 7.08272 -10.7203 -10.9593 -62.2462 -14.0986 -9.5449 TIMING: 46343000 CPU: 71001.8, 0.00920092/step Wall: 71001.8, 0.00920092/step, 9.3466 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46343000 1964.6466 10561.8889 6957.9066 86.2031 -81190.6951 587.9895 0.0000 0.0000 24311.4120 -36720.6483 308.9526 -61032.0603 -36549.5275 310.4607 -135.7061 -123.6870 350640.2602 -22.6929 -22.8031 LDB: ============= START OF LOAD BALANCING ============== 71007 LDB: ============== END OF LOAD BALANCING =============== 71007 LDB: =============== DONE WITH MIGRATION ================ 71007 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71007.4 LDB: Largest compute 3083 load 0.046475 is 14.1% of average load 0.330269 LDB: Average compute 0.011269 is 3.4% of average load 0.330269 LDB: TIME 71007.4 LOAD: AVG 0.330269 MAX 0.360583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71007.4 LOAD: AVG 0.330269 MAX 0.360583 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71007.4 LOAD: AVG 0.330269 MAX 0.348142 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71007.4 LDB: =============== DONE WITH MIGRATION ================ 71007.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46343500 392.308 222.69 -102.623 222.69 302.636 -26.9951 -102.623 -26.9951 315.362 GPRESSURE: 46343500 335.819 247.255 -163.698 156.325 337.701 -156.665 14.5945 -112.39 388.459 PRESSAVG: 46343500 19.6793 30.3656 9.04513 30.3656 0.228999 -25.4219 9.04513 -25.4219 10.0697 GPRESSAVG: 46343500 20.3316 29.9189 7.88768 30.7905 2.23034 -24.843 7.57029 -23.4107 10.2173 TIMING: 46343500 CPU: 71006.4, 0.00927776/step Wall: 71006.4, 0.00927776/step, 9.42337 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46343500 1939.4239 10458.2408 6873.7332 85.4996 -81229.4530 578.7483 0.0000 0.0000 24603.1061 -36690.7012 312.6595 -61293.8072 -36505.9742 311.6845 336.7687 353.9931 349730.6421 9.9927 10.9264 PRESSURE: 46344000 -978.003 -91.5822 -43.1078 -91.5822 -642.618 -7.08838 -43.1078 -7.08838 -241.774 GPRESSURE: 46344000 -1028.88 -202.912 29.0297 42.848 -497.579 59.0895 -10.2621 -128.06 -321.64 PRESSAVG: 46344000 -45.6563 -26.6445 -0.527825 -26.6445 -57.1479 14.9207 -0.527826 14.9207 18.2636 GPRESSAVG: 46344000 -43.7225 -26.1226 1.32258 -28.6874 -55.8795 14.7149 -2.19419 12.1472 18.0012 TIMING: 46344000 CPU: 71011.1, 0.00924888/step Wall: 71011.1, 0.00924888/step, 9.39276 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46344000 1916.6452 10508.1513 6904.8719 82.2697 -81178.7745 513.8909 0.0000 0.0000 24267.4065 -36985.5391 308.3934 -61252.9456 -36802.8751 310.0506 -620.7983 -616.0328 351156.5046 -28.1802 -27.2003 PRESSURE: 46344500 35.3406 -400.107 -211.105 -400.107 15.1925 -50.1216 -211.105 -50.1216 356.95 GPRESSURE: 46344500 37.905 -276.186 -10.1571 -247.218 4.81187 -181.14 -253.181 -11.6074 440.476 PRESSAVG: 46344500 24.1332 -33.2398 73.621 -33.2398 16.5222 -30.295 73.621 -30.295 25.1239 GPRESSAVG: 46344500 24.4657 -34.4026 74.2402 -32.2763 16.0572 -30.7028 72.578 -29.3205 27.3743 TIMING: 46344500 CPU: 71015.7, 0.0092803/step Wall: 71015.7, 0.0092803/step, 9.42337 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46344500 1897.1075 10432.6895 6896.7948 90.3067 -81399.8376 687.3768 0.0000 0.0000 24376.0596 -37019.5027 309.7741 -61395.5623 -36846.0429 310.4765 135.8277 161.0643 350028.8927 21.9264 22.6324 LDB: ============= START OF LOAD BALANCING ============== 71021.9 LDB: ============== END OF LOAD BALANCING =============== 71021.9 LDB: =============== DONE WITH MIGRATION ================ 71021.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71022.2 LDB: Largest compute 3084 load 0.046202 is 14.1% of average load 0.327797 LDB: Average compute 0.011203 is 3.4% of average load 0.327797 LDB: TIME 71022.2 LOAD: AVG 0.327797 MAX 0.355835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71022.2 LOAD: AVG 0.327797 MAX 0.355835 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71022.2 LOAD: AVG 0.327797 MAX 0.345159 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71022.2 LDB: =============== DONE WITH MIGRATION ================ 71022.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46345000 WRITING COORDINATES TO RESTART FILE AT STEP 46345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46345000 -340.556 -280.642 -535.287 -280.642 -305.27 5.85488 -535.287 5.85488 6.8982 GPRESSURE: 46345000 -327.759 -234.054 -527.875 -46.0349 -243.6 61.0619 -437.246 76.5483 -44.1115 PRESSAVG: 46345000 5.35657 -53.918 31.7366 -53.918 27.5713 -37.0771 31.7366 -37.0771 5.14886 GPRESSAVG: 46345000 4.24552 -54.3506 30.6335 -56.6575 29.0532 -37.9884 31.586 -36.7883 5.68034 TIMING: 46345000 CPU: 71020.4, 0.00931142/step Wall: 71020.4, 0.00931141/step, 9.45367 hours remaining, 3926.460938 MB of memory 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 1951.7849 10413.9582 6845.1701 90.1257 -81531.7701 668.5912 0.0000 0.0000 24345.6358 -37216.5042 309.3875 -61562.1399 -37042.2916 309.2856 -212.9758 -205.1569 350637.2219 12.6922 12.9930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46345000 PRESSURE: 46345500 -419.606 263.059 314.188 263.059 -221.375 -391.626 314.188 -391.626 -595.435 GPRESSURE: 46345500 -428.419 223.711 374.254 315.219 -146.73 -351.548 310.086 -354.256 -651.965 PRESSAVG: 46345500 41.413 -6.8611 42.1782 -6.8611 -17.6618 -12.3356 42.1782 -12.3356 -3.48567 GPRESSAVG: 46345500 42.5494 -7.30105 41.6009 -6.20476 -16.8443 -11.7202 43.0962 -10.557 -4.98287 TIMING: 46345500 CPU: 71025, 0.00928244/step Wall: 71025, 0.00928245/step, 9.42297 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46345500 1889.2738 10416.7408 6854.1618 92.5915 -81374.3838 548.9543 0.0000 0.0000 24265.8304 -37306.8313 308.3733 -61572.6617 -37131.6022 308.9352 -412.1388 -409.0379 351604.7970 6.7552 6.9074 PRESSURE: 46346000 -300.832 123.714 -236.82 123.714 -290.134 -276.547 -236.82 -276.547 -57.7525 GPRESSURE: 46346000 -255.657 302.365 -219.542 -55.3932 -186.881 -210.216 -154.045 -149.979 -105.015 PRESSAVG: 46346000 48.7745 -26.8138 -12.4532 -26.8138 -46.7881 33.0688 -12.4532 33.0688 20.6034 GPRESSAVG: 46346000 48.1221 -27.1973 -12.1569 -27.001 -46.0554 32.7547 -11.4397 29.1955 20.7692 TIMING: 46346000 CPU: 71029.7, 0.00935168/step Wall: 71029.7, 0.00935168/step, 9.49195 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46346000 1878.8518 10235.9008 6878.2673 94.5513 -81267.1545 526.7770 0.0000 0.0000 24297.5530 -37355.2533 308.7765 -61652.8063 -37179.7237 308.6682 -216.2395 -182.5178 349910.6086 7.5299 7.6120 PRESSURE: 46346500 390.19 343.965 284.829 343.965 247.144 -108.877 284.829 -108.877 367.859 GPRESSURE: 46346500 407.18 412.192 275.27 416.121 333.878 -7.28617 348.622 -26.135 371.013 PRESSAVG: 46346500 -16.2668 -22.1302 -13.5337 -22.1302 -47.2136 0.358572 -13.5337 0.358572 -10.3133 GPRESSAVG: 46346500 -14.5841 -23.3618 -12.1445 -21.3805 -48.9233 -0.49051 -13.2134 1.3998 -10.532 TIMING: 46346500 CPU: 71034.3, 0.00925076/step Wall: 71034.3, 0.00925076/step, 9.38823 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46346500 1824.0757 10388.8357 6863.1869 89.1105 -81500.0846 777.7248 0.0000 0.0000 24178.5034 -37378.6476 307.2636 -61557.1510 -37197.3909 307.6916 335.0643 370.6905 349968.8045 -24.5979 -24.6798 LDB: ============= START OF LOAD BALANCING ============== 71036.8 LDB: ============== END OF LOAD BALANCING =============== 71036.8 LDB: =============== DONE WITH MIGRATION ================ 71036.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71037.1 LDB: Largest compute 3083 load 0.044736 is 13.6% of average load 0.329349 LDB: Average compute 0.011238 is 3.4% of average load 0.329349 LDB: TIME 71037.1 LOAD: AVG 0.329349 MAX 0.349892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71037.1 LOAD: AVG 0.329349 MAX 0.349892 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71037.1 LOAD: AVG 0.329349 MAX 0.346624 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71037.1 LDB: =============== DONE WITH MIGRATION ================ 71037.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46347000 -199.033 141.822 -145.603 141.822 -522.462 -75.2177 -145.603 -75.2177 -363.059 GPRESSURE: 46347000 -55.6283 65.5005 -37.9727 72.4283 -503.944 -216.623 13.3831 -86.1052 -375.303 PRESSAVG: 46347000 18.745 44.7525 16.0584 44.7525 -9.8142 94.821 16.0584 94.821 -26.6056 GPRESSAVG: 46347000 20.1092 43.9802 17.3958 43.8147 -11.0399 93.7628 14.944 94.3562 -27.1568 TIMING: 46347000 CPU: 71039, 0.00930687/step Wall: 71039, 0.00930687/step, 9.44388 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46347000 1942.6078 10363.3945 6865.6022 91.0089 -81595.6322 674.8439 0.0000 0.0000 24438.0139 -37220.1609 310.5615 -61658.1748 -37051.8208 308.8258 -361.5180 -311.6251 350229.1580 -5.8916 -6.0292 PRESSURE: 46347500 -176.832 164.128 -132.035 164.128 -675.236 -34.6469 -132.035 -34.6469 -125.504 GPRESSURE: 46347500 -195.96 -50.6606 -114.808 -0.143468 -601.41 -45.5344 -25.88 43.1322 -120.167 PRESSAVG: 46347500 89.0954 -4.78852 19.2461 -4.78852 -31.3355 46.7817 19.2461 46.7817 -8.6193 GPRESSAVG: 46347500 87.7105 -4.53693 17.9085 -5.31135 -30.4884 45.6501 22.8815 46.0331 -8.85527 TIMING: 46347500 CPU: 71043.6, 0.00922794/step Wall: 71043.6, 0.00922794/step, 9.36251 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46347500 1926.0329 10418.0385 6897.7900 86.5287 -81629.8913 708.2651 0.0000 0.0000 24489.8092 -37103.4270 311.2197 -61593.2362 -36926.7255 310.2664 -325.8576 -305.8455 349935.5771 16.3802 16.1223 PRESSURE: 46348000 -61.5806 40.0956 267.839 40.0956 -540.801 56.3762 267.839 56.3762 -377.882 GPRESSURE: 46348000 -88.0184 14.0461 321.315 152.501 -335.353 79.903 166.593 252.999 -499.184 PRESSAVG: 46348000 -28.2046 13.8055 17.3707 13.8055 -3.67643 46.4372 17.3707 46.4372 17.4803 GPRESSAVG: 46348000 -27.8014 14.7159 18.6834 12.8493 -4.9212 48.5346 15.2521 47.3619 16.8568 TIMING: 46348000 CPU: 71048.2, 0.00923626/step Wall: 71048.2, 0.00923626/step, 9.36967 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46348000 1905.0447 10482.3345 6922.4553 95.3277 -81013.6522 447.5232 0.0000 0.0000 24561.9230 -36599.0439 312.1361 -61160.9669 -36410.1378 311.1290 -326.7545 -307.5183 352068.7726 -4.8002 -5.2886 LDB: ============= START OF LOAD BALANCING ============== 71051.6 LDB: ============== END OF LOAD BALANCING =============== 71051.6 LDB: =============== DONE WITH MIGRATION ================ 71051.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71051.9 LDB: Largest compute 3084 load 0.042157 is 12.8% of average load 0.328355 LDB: Average compute 0.011258 is 3.4% of average load 0.328355 LDB: TIME 71051.9 LOAD: AVG 0.328355 MAX 0.357504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71051.9 LOAD: AVG 0.328355 MAX 0.357504 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71051.9 LOAD: AVG 0.328355 MAX 0.346214 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71051.9 LDB: =============== DONE WITH MIGRATION ================ 71052 Info: useSync: 1 useProxySync: 0 PRESSURE: 46348500 811.33 12.1373 175.788 12.1373 -161.831 216.56 175.788 216.56 96.6782 GPRESSURE: 46348500 764.004 -149.818 262.15 35.8209 -161.185 216.348 86.8777 132.678 221.64 PRESSAVG: 46348500 21.5215 43.4996 18.5469 43.4996 14.1199 0.633522 18.5469 0.633522 4.87389 GPRESSAVG: 46348500 20.3736 42.9387 19.0148 44.2439 13.9767 2.6641 17.7739 -0.678443 6.97334 TIMING: 46348500 CPU: 71052.8, 0.00921781/step Wall: 71052.8, 0.0092178/step, 9.34967 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46348500 1850.1153 10523.6998 6939.8530 90.4706 -81610.1280 717.3563 0.0000 0.0000 24490.7697 -36997.8631 311.2319 -61488.6329 -36825.6089 311.8125 248.7258 274.8196 348956.8029 13.5051 13.7745 PRESSURE: 46349000 180.087 69.2489 -157.547 69.2489 -536.677 115.054 -157.547 115.054 -861 GPRESSURE: 46349000 34.4065 -45.3866 -268.513 58.5373 -472.932 101.142 -50.0641 99.3149 -750.235 PRESSAVG: 46349000 9.67919 9.45591 48.5844 9.45591 -26.2378 -38.9785 48.5844 -38.9785 -35.5153 GPRESSAVG: 46349000 10.9464 11.5403 47.1157 8.28186 -27.7166 -42.132 50.6539 -38.4009 -36.6933 TIMING: 46349000 CPU: 71057.4, 0.00923219/step Wall: 71057.4, 0.00923219/step, 9.36298 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46349000 1934.6468 10449.7769 6879.1997 81.8218 -81436.6720 574.7889 0.0000 0.0000 24316.0831 -37200.3548 309.0119 -61516.4379 -37022.7066 309.6142 -405.8635 -396.2535 351485.9230 -17.3580 -17.8212 PRESSURE: 46349500 -335.765 -342.389 204.041 -342.389 242.51 -273.804 204.041 -273.804 784.162 GPRESSURE: 46349500 -248.377 -350.997 119.685 -336.306 253.858 -375.315 188.946 -181.359 725.914 PRESSAVG: 46349500 44.2265 -3.90043 -19.4835 -3.90043 -43.7916 -33.6724 -19.4835 -33.6724 -8.80687 GPRESSAVG: 46349500 45.7004 -3.55331 -19.5449 -5.73795 -42.152 -34.1933 -18.748 -32.4819 -9.46229 TIMING: 46349500 CPU: 71062, 0.00926986/step Wall: 71062, 0.00926986/step, 9.39989 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46349500 1924.0593 10430.3990 6921.3354 94.2403 -81295.4434 540.6644 0.0000 0.0000 24433.0683 -36951.6766 310.4986 -61384.7449 -36764.2091 310.9724 230.3021 243.7980 349985.3429 -2.7907 -1.9713 LDB: ============= START OF LOAD BALANCING ============== 71066.4 LDB: ============== END OF LOAD BALANCING =============== 71066.4 LDB: =============== DONE WITH MIGRATION ================ 71066.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71066.7 LDB: Largest compute 3083 load 0.044979 is 13.7% of average load 0.327771 LDB: Average compute 0.011218 is 3.4% of average load 0.327771 LDB: TIME 71066.7 LOAD: AVG 0.327771 MAX 0.356852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71066.7 LOAD: AVG 0.327771 MAX 0.356852 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71066.7 LOAD: AVG 0.327771 MAX 0.345402 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71066.7 LDB: =============== DONE WITH MIGRATION ================ 71066.7 Info: useSync: 1 useProxySync: 0 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 91.6121 -158.534 -133.841 -158.534 -11.0441 38.7231 -133.841 38.7231 409.248 GPRESSURE: 46350000 28.9975 31.7119 -186.806 -153.024 134.349 -9.76848 -67.458 8.9466 443.373 PRESSAVG: 46350000 102.813 -56.8578 -36.809 -56.8578 -36.626 10.6014 -36.809 10.6014 20.4776 GPRESSAVG: 46350000 102.531 -57.1434 -37.8554 -56.37 -37.0589 9.13346 -34.6098 10.1966 21.7053 TIMING: 46350000 CPU: 71066.7, 0.0092619/step Wall: 71066.7, 0.0092619/step, 9.39054 hours remaining, 3926.460938 MB of memory 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 1838.4053 10502.2801 6875.6564 88.2270 -81161.4362 507.3433 0.0000 0.0000 24519.0557 -36830.4683 311.5914 -61349.5241 -36647.9088 309.7946 163.2719 202.2400 350855.6813 28.8881 29.0590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46350000 PRESSURE: 46350500 382.139 -6.72928 379.982 -6.72928 111.375 -269.77 379.982 -269.77 -114.019 GPRESSURE: 46350500 396.142 73.6845 445.593 -160.113 164.296 -220.299 440.565 -317.935 -128.379 PRESSAVG: 46350500 -19.59 -68.9054 -6.05998 -68.9054 -23.6241 -44.1644 -6.05998 -44.1644 -1.73501 GPRESSAVG: 46350500 -19.2365 -67.4868 -4.08493 -69.8769 -22.5692 -42.1966 -8.47772 -44.3618 -2.58102 TIMING: 46350500 CPU: 71071.3, 0.00919709/step Wall: 71071.3, 0.00919709/step, 9.32355 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46350500 1826.7446 10387.1473 6871.7538 93.2822 -81334.1054 554.8839 0.0000 0.0000 24544.6046 -37055.6890 311.9160 -61600.2936 -36886.1114 311.2357 126.4982 144.0199 349984.6538 -14.9830 -14.7956 PRESSURE: 46351000 419.615 150.333 -94.9177 150.333 -63.2425 168.569 -94.9177 168.569 -93.2867 GPRESSURE: 46351000 480.327 165.182 -73.2641 138.798 47.159 118.893 -67.1933 92.6926 -164.087 PRESSAVG: 46351000 31.2035 19.0335 41.0474 19.0335 -14.9974 4.42903 41.0474 4.42903 -16.4591 GPRESSAVG: 46351000 33.5362 18.6477 41.967 19.0007 -16.2265 2.34651 42.6448 3.08359 -15.7227 TIMING: 46351000 CPU: 71075.9, 0.00919921/step Wall: 71075.9, 0.00919921/step, 9.32442 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46351000 1939.8294 10313.5278 6858.5236 85.1585 -81060.2913 636.9393 0.0000 0.0000 24378.4407 -36847.8719 309.8044 -61226.3126 -36670.4116 310.3218 87.6952 121.1330 351164.9226 -0.0844 0.5290 LDB: ============= START OF LOAD BALANCING ============== 71081.1 LDB: ============== END OF LOAD BALANCING =============== 71081.1 LDB: =============== DONE WITH MIGRATION ================ 71081.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71081.5 LDB: Largest compute 3083 load 0.042438 is 12.9% of average load 0.328157 LDB: Average compute 0.011205 is 3.4% of average load 0.328157 LDB: TIME 71081.5 LOAD: AVG 0.328157 MAX 0.348799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71081.5 LOAD: AVG 0.328157 MAX 0.348799 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71081.5 LOAD: AVG 0.328157 MAX 0.345891 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71081.5 LDB: =============== DONE WITH MIGRATION ================ 71081.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46351500 -103.555 16.8067 189.653 16.8067 -605.16 37.6539 189.653 37.6539 343.704 GPRESSURE: 46351500 -175.16 129.701 125.175 -71.885 -538.063 -170.176 35.2177 274.954 371.986 PRESSAVG: 46351500 14.1326 11.7293 51.6888 11.7293 -25.1563 11.1527 51.6888 11.1527 0.210953 GPRESSAVG: 46351500 13.2378 13.1048 52.1219 10.1801 -23.8651 9.93991 50.8601 11.7287 0.266938 TIMING: 46351500 CPU: 71080.5, 0.00921548/step Wall: 71080.5, 0.00921548/step, 9.33963 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46351500 1890.1449 10483.4558 6869.3439 89.2405 -81279.6660 591.2217 0.0000 0.0000 24434.8681 -36921.3912 310.5215 -61356.2593 -36748.8763 310.4777 -121.6702 -113.7459 350657.1082 -3.6042 -3.4535 PRESSURE: 46352000 -313.355 -217.856 495.63 -217.856 380.439 201.722 495.63 201.722 325.052 GPRESSURE: 46352000 -278.936 -200.983 498.318 -238.379 341.005 211.116 507.207 254.651 406.303 PRESSAVG: 46352000 -7.86617 -0.460849 4.49122 -0.460849 -34.5086 -23.6414 4.49122 -23.6414 -6.94496 GPRESSAVG: 46352000 -5.02486 2.89255 3.90804 0.401226 -34.0032 -23.9055 5.87232 -24.8593 -7.21056 TIMING: 46352000 CPU: 71085.1, 0.00917943/step Wall: 71085.1, 0.00917943/step, 9.30182 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46352000 1894.1844 10486.6278 6895.0144 93.0122 -81085.0562 516.8573 0.0000 0.0000 24581.7853 -36617.5749 312.3885 -61199.3601 -36440.6442 311.8706 130.7123 156.1239 350552.6582 -16.4399 -15.4129 PRESSURE: 46352500 28.9264 232.338 291.277 232.338 -668.223 -273.423 291.277 -273.423 -77.3294 GPRESSURE: 46352500 -104.523 57.6325 127.409 298.94 -556.812 -371.806 135.927 -359.982 -43.3091 PRESSAVG: 46352500 48.3185 -42.4969 -18.6274 -42.4969 -50.1752 -54.8752 -18.6274 -54.8752 -17.9395 GPRESSAVG: 46352500 48.319 -46.0371 -19.1589 -41.4547 -49.8946 -53.5008 -20.5727 -55.1801 -18.9248 TIMING: 46352500 CPU: 71089.7, 0.00920339/step Wall: 71089.7, 0.00920339/step, 9.32482 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46352500 1951.0292 10466.1535 6942.8108 77.1378 -81246.0740 559.1154 0.0000 0.0000 24437.1804 -36812.6467 310.5509 -61249.8272 -36641.0969 312.1342 -238.8752 -234.8811 351108.7429 -6.5987 -6.8335 LDB: ============= START OF LOAD BALANCING ============== 71095.8 LDB: ============== END OF LOAD BALANCING =============== 71095.8 LDB: =============== DONE WITH MIGRATION ================ 71095.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71096.2 LDB: Largest compute 454 load 0.044448 is 13.5% of average load 0.328904 LDB: Average compute 0.011239 is 3.4% of average load 0.328904 LDB: TIME 71096.2 LOAD: AVG 0.328904 MAX 0.353944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71096.2 LOAD: AVG 0.328904 MAX 0.353944 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71096.2 LOAD: AVG 0.328904 MAX 0.344794 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71096.2 LDB: =============== DONE WITH MIGRATION ================ 71096.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46353000 -256.948 105.312 235.149 105.312 -337.501 -133.489 235.149 -133.489 141.56 GPRESSURE: 46353000 -253.353 -87.8945 233.64 141.542 -253.077 -47.4517 140.61 -39.6724 100.568 PRESSAVG: 46353000 35.3624 -27.3958 -41.7708 -27.3958 -34.8476 23.5316 -41.7708 23.5316 -14.2644 GPRESSAVG: 46353000 34.6873 -27.4081 -40.4521 -26.9798 -37.1795 23.9764 -42.1934 21.8937 -13.2444 TIMING: 46353000 CPU: 71094.3, 0.00927071/step Wall: 71094.3, 0.00927071/step, 9.39174 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46353000 1916.2386 10487.3681 6886.6429 98.0796 -81540.2131 702.9737 0.0000 0.0000 24401.1208 -37047.7894 310.0926 -61448.9102 -36880.9210 311.1970 -150.9628 -135.2874 350025.9853 -4.5832 -5.2455 PRESSURE: 46353500 130.133 119.518 149.344 119.518 -157.5 283.571 149.344 283.571 -2.2005 GPRESSURE: 46353500 60.1391 95.7079 222.104 -116.958 -57.0334 309.323 114.978 157.003 17.9806 PRESSAVG: 46353500 -10.3699 42.7274 13.1231 42.7274 -26.4187 -16.448 13.1231 -16.448 -0.372683 GPRESSAVG: 46353500 -9.74483 43.8288 13.4064 43.0603 -25.5775 -17.2595 14.4093 -14.963 -1.06172 TIMING: 46353500 CPU: 71098.9, 0.00919244/step Wall: 71098.9, 0.00919244/step, 9.31117 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46353500 1903.9171 10647.5607 6850.7502 97.8221 -81310.2956 592.4478 0.0000 0.0000 24337.3090 -36880.4886 309.2817 -61217.7976 -36707.0936 310.7624 -9.8560 7.0288 349970.7804 -12.3871 -12.1280 PRESSURE: 46354000 509.165 -173.576 153.379 -173.576 222.706 -233.947 153.379 -233.947 385.202 GPRESSURE: 46354000 445.423 27.9461 49.8445 -177.4 411.67 -191.171 250.369 -315.337 280.339 PRESSAVG: 46354000 21.0652 19.7847 12.1907 19.7847 -25.4924 18.5263 12.1907 18.5263 23.8014 GPRESSAVG: 46354000 21.5342 21.6287 10.5637 20.7867 -26.3104 17.6029 10.5844 17.1822 23.2106 TIMING: 46354000 CPU: 71103.5, 0.00918377/step Wall: 71103.5, 0.00918377/step, 9.30112 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46354000 1898.5420 10475.5402 6883.2475 87.5924 -81205.0739 448.0126 0.0000 0.0000 24441.7589 -36970.3803 310.6091 -61412.1392 -36795.6320 311.5053 372.3575 379.1441 350081.5203 6.4581 6.1448 PRESSURE: 46354500 -318.385 -52.3585 -281.655 -52.3585 -356.745 146.676 -281.655 146.676 250.382 GPRESSURE: 46354500 -290.388 202.83 -202.705 1.10895 -310.529 -128.276 -161.835 126.112 166.375 PRESSAVG: 46354500 -22.4885 4.61192 -37.7248 4.61192 12.4829 31.7625 -37.7248 31.7625 27.766 GPRESSAVG: 46354500 -23.6224 4.40245 -39.4097 5.78771 11.1312 32.1178 -36.292 31.7733 26.3156 TIMING: 46354500 CPU: 71108.1, 0.00922905/step Wall: 71108.1, 0.00922905/step, 9.34569 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46354500 1860.8433 10509.2042 6854.6234 87.3441 -81263.0336 280.4787 0.0000 0.0000 24351.7798 -37318.7602 309.4656 -61670.5399 -37144.7532 310.2647 -141.5825 -144.8471 349355.1362 5.9201 4.6081 LDB: ============= START OF LOAD BALANCING ============== 71110.6 LDB: ============== END OF LOAD BALANCING =============== 71110.6 LDB: =============== DONE WITH MIGRATION ================ 71110.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71110.9 LDB: Largest compute 3083 load 0.044647 is 13.5% of average load 0.330089 LDB: Average compute 0.011271 is 3.4% of average load 0.330089 LDB: TIME 71111 LOAD: AVG 0.330089 MAX 0.358414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71111 LOAD: AVG 0.330089 MAX 0.358414 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71111 LOAD: AVG 0.330089 MAX 0.348006 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71111 LDB: =============== DONE WITH MIGRATION ================ 71111 Info: useSync: 1 useProxySync: 0 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 -130.626 -263.171 -302.417 -263.171 -232.435 402.593 -302.417 402.593 464.387 GPRESSURE: 46355000 -105.76 -236.083 -238.059 -122.791 -219.515 377.556 -140.33 237.508 540.434 PRESSAVG: 46355000 -18.5525 -49.0712 4.13882 -49.0712 38.1546 25.9009 4.13882 25.9009 -6.9373 GPRESSAVG: 46355000 -18.0495 -49.6749 5.18161 -49.8882 35.3992 25.3811 2.43431 26.6075 -5.85267 TIMING: 46355000 CPU: 71112.8, 0.00928418/step Wall: 71112.8, 0.00928418/step, 9.40023 hours remaining, 3926.460938 MB of memory 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 1856.5915 10382.8052 6872.5586 102.2198 -81738.4043 639.5257 0.0000 0.0000 24381.5325 -37503.1710 309.8437 -61884.7035 -37323.7404 308.6879 33.7756 71.7198 348158.4300 4.2216 3.8323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46355000 PRESSURE: 46355500 -173.033 -118.949 -30.4162 -118.949 -8.73924 -0.962878 -30.4162 -0.962878 -162.486 GPRESSURE: 46355500 -135.922 -116.18 72.5186 -50.2967 -114.006 -54.4703 -173.696 -73.6873 -98.4259 PRESSAVG: 46355500 9.89852 -4.1521 -67.7105 -4.1521 -22.0249 -18.3203 -67.7105 -18.3203 54.4603 GPRESSAVG: 46355500 11.8548 -4.00608 -66.5731 -2.17457 -21.9355 -19.5227 -66.621 -18.2496 53.5881 TIMING: 46355500 CPU: 71117.4, 0.0092505/step Wall: 71117.4, 0.0092505/step, 9.36484 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46355500 1919.4778 10392.3683 6893.9826 88.1744 -81122.2060 481.4724 0.0000 0.0000 24262.1783 -37084.5521 308.3269 -61346.7304 -36911.3650 309.3496 -114.7527 -116.1182 350888.7617 14.1113 14.5025 PRESSURE: 46356000 444.14 72.4917 -58.8232 72.4917 315.906 -143.631 -58.8232 -143.631 -397.805 GPRESSURE: 46356000 478.282 -94.3041 -9.62803 -12.6352 274.572 -340.983 102.745 29.6976 -312.301 PRESSAVG: 46356000 -5.67154 1.53475 -4.12649 1.53475 62.0904 -52.3801 -4.12649 -52.3801 12.3462 GPRESSAVG: 46356000 -5.77842 0.208383 -4.36443 0.388122 63.3521 -52.3073 -3.39112 -54.0716 12.6152 TIMING: 46356000 CPU: 71122, 0.00928146/step Wall: 71122, 0.00928146/step, 9.3949 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46356000 1866.4882 10461.8350 6939.0255 96.2633 -81471.8642 607.5414 0.0000 0.0000 24522.9354 -36977.7753 311.6407 -61500.7107 -36802.6669 311.7464 120.7470 146.8509 349380.1173 22.9217 23.3963 LDB: ============= START OF LOAD BALANCING ============== 71125.4 LDB: ============== END OF LOAD BALANCING =============== 71125.4 LDB: =============== DONE WITH MIGRATION ================ 71125.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71125.8 LDB: Largest compute 3084 load 0.045547 is 13.9% of average load 0.328564 LDB: Average compute 0.011256 is 3.4% of average load 0.328564 LDB: TIME 71125.8 LOAD: AVG 0.328564 MAX 0.351839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71125.8 LOAD: AVG 0.328564 MAX 0.351839 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71125.8 LOAD: AVG 0.328564 MAX 0.346424 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71125.8 LDB: =============== DONE WITH MIGRATION ================ 71125.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46356500 253.515 -159.818 6.20636 -159.818 175.263 5.12045 6.20636 5.12045 648.674 GPRESSURE: 46356500 371.632 -62.5967 27.9623 -299.482 297.804 -123.743 -78.6784 31.7793 534.511 PRESSAVG: 46356500 45.6116 -47.3976 -38.8935 -47.3976 -62.5344 -75.1714 -38.8935 -75.1714 30.4361 GPRESSAVG: 46356500 45.7648 -48.2883 -40.3611 -47.9536 -63.4662 -74.9425 -40.6649 -75.3125 30.2387 TIMING: 46356500 CPU: 71126.7, 0.00927034/step Wall: 71126.7, 0.00927034/step, 9.38235 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46356500 1860.4582 10368.3073 7014.7614 107.2703 -81438.2206 682.3247 0.0000 0.0000 24535.5282 -36869.5705 311.8007 -61405.0987 -36686.7290 310.4902 359.1507 401.3160 349493.5950 4.5044 4.1791 PRESSURE: 46357000 176.33 207.013 353.559 207.013 -195.073 191.914 353.559 191.914 -228.487 GPRESSURE: 46357000 174.146 49.7198 279.755 527.264 -74.7219 286.465 422.113 223.675 -248.258 PRESSAVG: 46357000 23.9615 36.346 27.4373 36.346 -37.4109 -26.1352 27.4373 -26.1352 10.6213 GPRESSAVG: 46357000 24.3073 34.6124 27.6629 36.3094 -37.6522 -25.6174 26.405 -23.4929 11.7805 TIMING: 46357000 CPU: 71131.3, 0.00921197/step Wall: 71131.3, 0.00921197/step, 9.322 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46357000 1891.4368 10463.9614 6916.5348 88.6136 -81004.4651 501.3290 0.0000 0.0000 24354.3576 -36788.2319 309.4983 -61142.5895 -36615.6861 311.0935 -82.4099 -49.6113 351259.2439 -0.9427 -0.5215 PRESSURE: 46357500 155.043 236.256 338.241 236.256 -415.403 175.322 338.241 175.322 -214.281 GPRESSURE: 46357500 92.0811 143.835 382.647 204.661 -226.245 209.216 354.854 196.06 -281.659 PRESSAVG: 46357500 -86.4426 -48.5095 16.1247 -48.5095 66.4961 -42.6834 16.1247 -42.6834 19.8093 GPRESSAVG: 46357500 -87.4803 -48.8302 18.6192 -47.0798 65.4766 -42.9219 15.4355 -41.2179 20.082 TIMING: 46357500 CPU: 71135.9, 0.00925399/step Wall: 71135.9, 0.00925399/step, 9.36324 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46357500 1974.8218 10439.4017 6972.2338 86.9419 -81280.9721 543.7049 0.0000 0.0000 24432.3908 -36831.4772 310.4900 -61263.8680 -36657.3405 311.1585 -158.2137 -138.6078 350241.7631 -0.0458 -0.6406 LDB: ============= START OF LOAD BALANCING ============== 71140.2 LDB: ============== END OF LOAD BALANCING =============== 71140.2 LDB: =============== DONE WITH MIGRATION ================ 71140.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71140.6 LDB: Largest compute 3083 load 0.044430 is 13.5% of average load 0.328487 LDB: Average compute 0.011218 is 3.4% of average load 0.328487 LDB: TIME 71140.6 LOAD: AVG 0.328487 MAX 0.34935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71140.6 LOAD: AVG 0.328487 MAX 0.34935 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71140.6 LOAD: AVG 0.328487 MAX 0.345893 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71140.6 LDB: =============== DONE WITH MIGRATION ================ 71140.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46358000 170.036 -42.6027 -274.195 -42.6027 163.841 -69.3802 -274.195 -69.3802 383.978 GPRESSURE: 46358000 56.4043 -6.12404 -86.8736 -130.866 210.339 -2.83296 -206.773 -60.701 469.788 PRESSAVG: 46358000 -4.55832 -61.5902 22.1502 -61.5902 19.4227 4.90819 22.1502 4.90819 -11.5592 GPRESSAVG: 46358000 -5.30891 -63.1917 21.2045 -64.2455 19.4924 7.03569 23.3704 3.55227 -12.6545 TIMING: 46358000 CPU: 71140.5, 0.00925446/step Wall: 71140.5, 0.00925446/step, 9.36243 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46358000 1889.1295 10522.1355 6920.0205 77.1298 -81217.1605 425.4303 0.0000 0.0000 24533.3410 -36849.9738 311.7729 -61383.3148 -36676.5118 311.5404 239.2851 245.5105 351016.5784 1.1017 0.5097 PRESSURE: 46358500 -160.624 -99.874 117.386 -99.874 -434.928 -54.7231 117.386 -54.7231 293.672 GPRESSURE: 46358500 -7.7609 -59.7397 168.12 149.903 -426.32 -206.581 152.502 -0.807226 187.434 PRESSAVG: 46358500 6.97283 -0.948591 43.7631 -0.948591 -19.5874 -30.9993 43.7631 -30.9993 10.7608 GPRESSAVG: 46358500 6.92053 0.438122 43.7882 -2.39181 -21.2077 -31.7579 46.9232 -30.7734 9.04155 TIMING: 46358500 CPU: 71145.1, 0.00925409/step Wall: 71145.1, 0.00925409/step, 9.36077 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46358500 1883.3755 10473.4805 6991.0059 93.2883 -81352.8335 619.6060 0.0000 0.0000 24339.6710 -36952.4063 309.3117 -61292.0773 -36772.1179 310.9845 -100.6267 -82.2158 350786.0415 -0.6179 -1.7485 PRESSURE: 46359000 11.6146 8.74496 -261.584 8.74496 -285.556 -462.22 -261.584 -462.22 -574.065 GPRESSURE: 46359000 -88.7317 -152.258 -230.829 68.1149 -104.01 -428.406 -46.1474 -203.943 -609.703 PRESSAVG: 46359000 56.4935 -32.3767 -1.86478 -32.3767 -88.5928 7.74665 -1.86478 7.74665 -24.7038 GPRESSAVG: 46359000 58.2911 -31.5523 -2.60251 -31.7875 -87.4131 7.54919 -2.1513 8.43481 -23.9108 TIMING: 46359000 CPU: 71149.8, 0.00922452/step Wall: 71149.8, 0.00922452/step, 9.32958 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46359000 1905.9326 10429.3754 6952.0348 97.1103 -81440.1769 584.1089 0.0000 0.0000 24240.4277 -37231.1873 308.0505 -61471.6149 -37055.7160 310.1026 -282.6687 -267.4816 350441.6972 -18.9344 -17.6776 LDB: ============= START OF LOAD BALANCING ============== 71155 LDB: ============== END OF LOAD BALANCING =============== 71155 LDB: =============== DONE WITH MIGRATION ================ 71155 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71155.3 LDB: Largest compute 3083 load 0.045154 is 13.7% of average load 0.329764 LDB: Average compute 0.011221 is 3.4% of average load 0.329764 LDB: TIME 71155.3 LOAD: AVG 0.329764 MAX 0.353243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71155.3 LOAD: AVG 0.329764 MAX 0.353243 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71155.3 LOAD: AVG 0.329764 MAX 0.347518 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71155.3 LDB: =============== DONE WITH MIGRATION ================ 71155.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46359500 457.178 -181.134 -234.597 -181.134 -104.329 -31.71 -234.597 -31.71 -126.696 GPRESSURE: 46359500 452.083 -141.811 -288.314 -156.711 60.7885 -45.6765 63.1992 36.9952 -188.716 PRESSAVG: 46359500 63.1767 -38.4751 -50.0349 -38.4751 -36.8106 -32.7142 -50.0349 -32.7142 -40.874 GPRESSAVG: 46359500 62.9618 -38.1501 -49.0919 -39.0245 -35.9783 -33.5509 -49.4389 -32.6737 -40.1597 TIMING: 46359500 CPU: 71154.4, 0.00920612/step Wall: 71154.4, 0.00920612/step, 9.30969 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46359500 1867.9129 10343.5659 6943.4223 90.1463 -81268.6754 630.1224 0.0000 0.0000 24271.8539 -37121.6517 308.4499 -61393.5055 -36939.5689 309.2180 75.3840 108.0516 349787.3885 -4.8359 -4.3921 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 317.399 58.4784 -31.5686 58.4784 250.559 -170.901 -31.5686 -170.901 322.668 GPRESSURE: 46360000 107.811 -1.13389 -104.446 137.854 324.278 -232.67 27.4216 61.0655 461.995 PRESSAVG: 46360000 1.36208 -17.2351 -19.0497 -17.2351 -26.0101 8.35248 -19.0497 8.35248 25.3398 GPRESSAVG: 46360000 1.59113 -20.1289 -17.0461 -16.7258 -26.5588 6.44226 -21.1136 10.5156 26.3991 TIMING: 46360000 CPU: 71159, 0.00925281/step Wall: 71159, 0.00925281/step, 9.35562 hours remaining, 3926.460938 MB of memory 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 1802.9440 10372.5498 6919.6015 95.4071 -81465.5132 737.2602 0.0000 0.0000 24600.1646 -36937.5859 312.6221 -61537.7505 -36749.5865 310.2896 296.8753 298.0280 348985.2649 0.2306 0.4771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46360000 PRESSURE: 46360500 -248.642 -20.6923 -48.4047 -20.6923 -332.417 -26.3016 -48.4047 -26.3016 143.246 GPRESSURE: 46360500 -146.428 29.9192 -121.393 -59.1854 -344.36 -23.4383 -60.6759 264.873 117.769 PRESSAVG: 46360500 55.4584 38.1325 -35.4828 38.1325 -44.8712 -34.5486 -35.4828 -34.5486 -0.529346 GPRESSAVG: 46360500 57.6781 36.1967 -35.0214 36.7013 -45.5873 -34.4178 -36.9251 -34.2177 1.57417 TIMING: 46360500 CPU: 71163.6, 0.0092465/step Wall: 71163.6, 0.0092465/step, 9.34795 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46360500 1971.4079 10413.4612 6890.2360 84.5957 -81206.7290 614.3171 0.0000 0.0000 24469.5872 -36763.1238 310.9627 -61232.7111 -36574.5398 310.5589 -145.9377 -124.3397 350485.8529 3.3526 4.5550 LDB: ============= START OF LOAD BALANCING ============== 71169.8 LDB: ============== END OF LOAD BALANCING =============== 71169.8 LDB: =============== DONE WITH MIGRATION ================ 71169.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71170.1 LDB: Largest compute 3084 load 0.042528 is 13.0% of average load 0.328256 LDB: Average compute 0.011224 is 3.4% of average load 0.328256 LDB: TIME 71170.1 LOAD: AVG 0.328256 MAX 0.353245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71170.1 LOAD: AVG 0.328256 MAX 0.353245 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71170.1 LOAD: AVG 0.328256 MAX 0.345887 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71170.2 LDB: =============== DONE WITH MIGRATION ================ 71170.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46361000 -323.965 250.507 229.114 250.507 5.04114 -229.199 229.114 -229.199 84.6663 GPRESSURE: 46361000 -323.229 221.765 394.765 248.302 -1.4284 -253.318 69.7519 -99.2377 186.142 PRESSAVG: 46361000 42.6576 -5.25024 -33.7362 -5.25024 -61.6541 -9.27194 -33.7362 -9.27194 3.3226 GPRESSAVG: 46361000 43.0451 -4.02766 -33.2089 -4.4818 -60.543 -8.18404 -34.3413 -8.19837 4.993 TIMING: 46361000 CPU: 71168.3, 0.00928445/step Wall: 71168.3, 0.00928445/step, 9.38504 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46361000 1900.6828 10538.3657 6922.9747 91.4229 -81175.3755 398.7917 0.0000 0.0000 24590.3899 -36732.7477 312.4979 -61323.1376 -36554.9647 311.1642 -78.0857 -46.1718 350543.2107 -5.2246 -4.1683 PRESSURE: 46361500 120.526 107.712 -240.058 107.712 -313.311 -140.474 -240.058 -140.474 289.343 GPRESSURE: 46361500 190.569 68.4704 -256.873 75.9694 -301.792 -92.0175 -126.686 -99.8646 250.448 PRESSAVG: 46361500 34.6629 -25.3359 -19.8349 -25.3359 -54.587 -5.48777 -19.8349 -5.48777 -3.40372 GPRESSAVG: 46361500 35.656 -24.1022 -21.009 -25.0705 -53.2144 -6.58241 -20.866 -4.40607 -5.33255 TIMING: 46361500 CPU: 71172.9, 0.00930466/step Wall: 71172.9, 0.00930466/step, 9.40417 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46361500 1924.4965 10420.1941 6994.3174 88.9554 -81474.7821 568.7337 0.0000 0.0000 24385.3296 -37092.7554 309.8919 -61478.0851 -36909.8955 310.4905 32.1858 46.4081 349648.0427 -7.7759 -7.6303 PRESSURE: 46362000 453.812 -58.4699 -344.771 -58.4699 261.056 276.131 -344.771 276.131 -203.599 GPRESSURE: 46362000 510.71 -202.727 -360.872 29.1263 169.727 284.058 -368.596 205.889 -156.285 PRESSAVG: 46362000 41.4927 -6.96391 2.47645 -6.96391 -60.2151 -20.8227 2.47645 -20.8227 9.36619 GPRESSAVG: 46362000 41.4804 -4.37106 1.46074 -5.91484 -60.5858 -20.6184 5.9156 -22.8056 10.5758 TIMING: 46362000 CPU: 71177.5, 0.00928842/step Wall: 71177.5, 0.00928842/step, 9.38646 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46362000 1869.6546 10392.9764 6973.1640 91.7656 -81396.5131 563.1964 0.0000 0.0000 24226.4471 -37279.3089 307.8728 -61505.7560 -37098.5894 309.7717 170.4231 174.7173 348545.5211 -3.1187 -2.8432 PRESSURE: 46362500 -244.072 -282.53 -284.166 -282.53 497.339 71.2366 -284.166 71.2366 -102.123 GPRESSURE: 46362500 -219.822 -237.166 -311.134 -206.366 461.442 -157.579 -250.276 56.5841 -31.8672 PRESSAVG: 46362500 56.6359 -12.1993 -29.1001 -12.1993 -71.284 -36.9564 -29.1001 -36.9564 -44.9474 GPRESSAVG: 46362500 55.0683 -13.7569 -29.0228 -11.4836 -73.277 -39.4946 -29.9469 -37.2132 -44.7139 TIMING: 46362500 CPU: 71182.2, 0.0093069/step Wall: 71182.2, 0.0093069/step, 9.40385 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46362500 1880.2097 10434.4046 6921.2770 98.9298 -81659.5150 627.2693 0.0000 0.0000 24342.9092 -37354.5154 309.3529 -61697.4246 -37166.5455 309.7071 50.3813 69.9175 348851.3569 -19.8651 -20.9742 LDB: ============= START OF LOAD BALANCING ============== 71184.7 LDB: ============== END OF LOAD BALANCING =============== 71184.7 LDB: =============== DONE WITH MIGRATION ================ 71184.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71185 LDB: Largest compute 3084 load 0.043366 is 13.2% of average load 0.328183 LDB: Average compute 0.011226 is 3.4% of average load 0.328183 LDB: TIME 71185 LOAD: AVG 0.328183 MAX 0.355719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71185 LOAD: AVG 0.328183 MAX 0.355719 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71185 LOAD: AVG 0.328183 MAX 0.345823 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71185.1 LDB: =============== DONE WITH MIGRATION ================ 71185.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46363000 463.459 17.7439 28.5397 17.7439 64.6163 158.711 28.5397 158.711 165.711 GPRESSURE: 46363000 578.798 18.5645 28.267 -55.9854 154.645 124.108 -100.833 156.597 81.3208 PRESSAVG: 46363000 -4.34582 -10.145 11.2367 -10.145 11.1473 -7.58107 11.2367 -7.58107 42.1915 GPRESSAVG: 46363000 -4.42875 -8.75611 14.7694 -9.90221 13.815 -6.16142 8.3147 -9.11279 40.4887 TIMING: 46363000 CPU: 71186.8, 0.00926824/step Wall: 71186.8, 0.00926824/step, 9.3635 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46363000 1896.1115 10485.3085 6942.2766 91.1601 -81227.6474 585.9938 0.0000 0.0000 24263.0767 -36963.7201 308.3383 -61226.7967 -36784.4369 309.8316 231.2621 271.5880 349285.2634 16.3310 16.6250 PRESSURE: 46363500 1094.57 420.419 -117.853 420.419 502.322 64.8854 -117.853 64.8854 -21.2199 GPRESSURE: 46363500 993.944 449.653 -158.863 314.209 540.407 79.2238 -109.163 -1.40697 128.146 PRESSAVG: 46363500 53.8434 -31.1979 21.5953 -31.1979 -49.8996 5.72689 21.5953 5.72689 -15.5664 GPRESSAVG: 46363500 54.1184 -31.4275 21.0026 -31.8161 -50.0375 5.90801 23.7906 6.44695 -15.4247 TIMING: 46363500 CPU: 71191.5, 0.00923446/step Wall: 71191.5, 0.00923446/step, 9.32809 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46363500 1892.4940 10440.3006 6995.8999 94.3436 -81719.4038 757.4232 0.0000 0.0000 24492.2445 -37046.6981 311.2506 -61538.9425 -36864.3152 309.9437 525.2235 554.1654 348623.9648 -3.8742 -3.7813 PRESSURE: 46364000 -320.959 137.24 562.469 137.24 -291.405 -72.1862 562.469 -72.1862 14.468 GPRESSURE: 46364000 -136.835 231.281 501.616 -45.6815 -321.592 -6.8605 551.413 -106.328 -20.8681 PRESSAVG: 46364000 54.1457 -33.9046 5.89603 -33.9046 -39.6708 -32.8309 5.89603 -32.8309 38.9243 GPRESSAVG: 46364000 54.8683 -34.8231 5.57942 -36.517 -41.2413 -32.9348 4.07518 -32.4449 39.2356 TIMING: 46364000 CPU: 71196.1, 0.00924787/step Wall: 71196.1, 0.00924787/step, 9.34035 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46364000 1961.0853 10464.5067 6982.6516 80.4926 -81580.1521 507.7969 0.0000 0.0000 24494.5027 -37089.1163 311.2793 -61583.6191 -36905.9313 310.9775 -199.2988 -159.7653 348536.2209 17.7997 17.6209 LDB: ============= START OF LOAD BALANCING ============== 71199.5 LDB: ============== END OF LOAD BALANCING =============== 71199.5 LDB: =============== DONE WITH MIGRATION ================ 71199.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71199.8 LDB: Largest compute 3084 load 0.042308 is 12.9% of average load 0.328828 LDB: Average compute 0.011218 is 3.4% of average load 0.328828 LDB: TIME 71199.9 LOAD: AVG 0.328828 MAX 0.357994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71199.9 LOAD: AVG 0.328828 MAX 0.357994 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71199.9 LOAD: AVG 0.328828 MAX 0.346604 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71199.9 LDB: =============== DONE WITH MIGRATION ================ 71199.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46364500 -286.063 12.2167 -25.9416 12.2167 121.08 197.762 -25.9416 197.762 483.21 GPRESSURE: 46364500 -87.2127 127.208 120.462 84.9902 129.082 120.087 11.9195 301.095 313.201 PRESSAVG: 46364500 23.9777 7.30749 4.84626 7.30749 -13.3946 -16.8895 4.84626 -16.8895 0.250679 GPRESSAVG: 46364500 23.286 7.3045 5.79956 8.05505 -13.1347 -16.3454 4.5597 -16.9265 2.14035 TIMING: 46364500 CPU: 71200.8, 0.00938032/step Wall: 71200.8, 0.00938032/step, 9.47282 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46364500 1927.1468 10601.2750 6970.3517 95.4976 -81505.5170 627.8923 0.0000 0.0000 24485.3808 -36797.9728 311.1634 -61283.3536 -36622.4684 310.8598 106.0755 118.3567 348995.1087 3.6112 4.0972 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 8.78293 -45.2569 65.5749 -45.2569 63.4057 -81.6568 65.5749 -81.6568 218.424 GPRESSURE: 46365000 206.587 -206.883 -34.1963 -150.848 -67.4296 -17.4482 81.1739 -213.098 145.14 PRESSAVG: 46365000 31.0668 3.17553 -23.6531 3.17553 43.2092 -88.3931 -23.6531 -88.3931 22.9468 GPRESSAVG: 46365000 29.5781 2.75879 -24.4372 2.37737 43.0632 -88.7267 -24.6284 -90.6116 23.4336 TIMING: 46365000 CPU: 71205.4, 0.00936159/step Wall: 71205.4, 0.00936159/step, 9.45261 hours remaining, 3926.460938 MB of memory 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 1907.1667 10399.4055 6951.3496 92.8404 -81408.4213 572.0476 0.0000 0.0000 24579.9553 -36905.6562 312.3653 -61485.6114 -36730.2255 310.4203 96.8708 94.7657 349662.5801 32.4076 32.0250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46365000 PRESSURE: 46365500 -62.6747 12.4655 159.85 12.4655 -230.888 -164.494 159.85 -164.494 -111.058 GPRESSURE: 46365500 -163.047 -3.22503 174.692 -88.954 -145.35 -204.183 -33.2152 -89.6179 -115.144 PRESSAVG: 46365500 0.362621 12.9997 11.3669 12.9997 -49.2465 -62.2267 11.3669 -62.2267 -8.28112 GPRESSAVG: 46365500 0.509755 12.9339 13.0943 13.1187 -47.9756 -62.7171 13.8485 -61.6271 -6.41625 TIMING: 46365500 CPU: 71210.1, 0.00923789/step Wall: 71210.1, 0.00923789/step, 9.32642 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46365500 1918.2014 10380.0275 6933.5412 89.4144 -81240.2112 572.0983 0.0000 0.0000 24664.7203 -36682.2082 313.4425 -61346.9285 -36505.4647 311.2121 -134.8734 -141.1802 350382.5064 -19.0550 -17.9607 LDB: ============= START OF LOAD BALANCING ============== 71214.4 LDB: ============== END OF LOAD BALANCING =============== 71214.4 LDB: =============== DONE WITH MIGRATION ================ 71214.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71214.8 LDB: Largest compute 3083 load 0.042283 is 12.8% of average load 0.329307 LDB: Average compute 0.011241 is 3.4% of average load 0.329307 LDB: TIME 71214.8 LOAD: AVG 0.329307 MAX 0.354171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71214.8 LOAD: AVG 0.329307 MAX 0.354171 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71214.8 LOAD: AVG 0.329307 MAX 0.346287 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71214.8 LDB: =============== DONE WITH MIGRATION ================ 71214.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46366000 -217.917 -7.55253 -230.08 -7.55253 200.243 -449.326 -230.08 -449.326 380.684 GPRESSURE: 46366000 -241.505 116.887 -184.074 57.0355 213.952 -319.481 -225.158 -504.847 415.008 PRESSAVG: 46366000 -24.0002 -21.417 -13.0311 -21.417 -32.332 -24.4815 -13.0311 -24.4815 -22.436 GPRESSAVG: 46366000 -22.9917 -18.8669 -13.4187 -22.1496 -34.201 -24.2146 -12.3459 -27.6934 -20.8344 TIMING: 46366000 CPU: 71214.7, 0.00927646/step Wall: 71214.7, 0.00927646/step, 9.36407 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46366000 1910.2592 10519.1134 7007.2643 93.8071 -81431.0897 667.0267 0.0000 0.0000 24545.0663 -36688.5527 311.9219 -61233.6190 -36502.4672 311.2717 121.0032 129.1514 348626.6532 -26.2561 -26.0090 PRESSURE: 46366500 159.823 323.941 -374.743 323.941 -409.248 84.8876 -374.743 84.8876 -614.077 GPRESSURE: 46366500 73.9663 508.335 -283.949 188.255 -389.643 38.1853 -304.172 49.5409 -467.718 PRESSAVG: 46366500 38.1674 -1.78408 -63.8893 -1.78408 -62.9798 -59.1176 -63.8893 -59.1176 -27.3518 GPRESSAVG: 46366500 39.1643 -1.35588 -61.0631 -1.46827 -62.8654 -61.6305 -66.9341 -60.4717 -28.19 TIMING: 46366500 CPU: 71219.3, 0.00921398/step Wall: 71219.3, 0.00921398/step, 9.29972 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46366500 1910.1661 10381.3634 6922.5022 84.0007 -81209.3450 647.3911 0.0000 0.0000 24735.1894 -36528.7321 314.3380 -61263.9215 -36345.1982 312.1571 -287.8339 -261.1317 350294.6807 -17.3881 -17.2970 PRESSURE: 46367000 -495.297 -87.9768 299.536 -87.9768 -458.116 369.307 299.536 369.307 -481.623 GPRESSURE: 46367000 -560.765 -157.201 312.795 -69.0047 -454.473 364.715 93.8123 231.422 -322.44 PRESSAVG: 46367000 93.9534 16.9509 -20.0828 16.9509 -2.37292 40.9208 -20.0828 40.9208 14.2024 GPRESSAVG: 46367000 93.2296 16.0836 -22.5231 16.9951 -1.44752 41.8934 -21.3158 41.9692 14.5116 TIMING: 46367000 CPU: 71223.9, 0.00923758/step Wall: 71223.9, 0.00923758/step, 9.32226 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46367000 1897.2038 10489.0862 6893.8596 90.2682 -81106.3226 404.4417 0.0000 0.0000 24529.4712 -36801.9919 311.7237 -61331.4631 -36622.9896 312.2887 -478.3452 -445.8926 350069.3026 35.2610 35.4312 LDB: ============= START OF LOAD BALANCING ============== 71229.2 LDB: ============== END OF LOAD BALANCING =============== 71229.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71229.2 LDB: ============= START OF LOAD BALANCING ============== 71229.5 LDB: Largest compute 3083 load 0.044990 is 13.6% of average load 0.330256 LDB: Average compute 0.011274 is 3.4% of average load 0.330256 LDB: TIME 71229.5 LOAD: AVG 0.330256 MAX 0.356941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71229.5 LOAD: AVG 0.330256 MAX 0.356941 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71229.5 LOAD: AVG 0.330256 MAX 0.347695 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71229.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71229.6 PRESSURE: 46367500 -163.742 27.5318 12.2177 27.5318 -122.442 204.682 12.2177 204.682 174.613 GPRESSURE: 46367500 -141.305 29.2506 -39.562 39.8762 -86.0795 145.092 200.679 162.468 195.263 PRESSAVG: 46367500 84.6715 -25.1813 -23.2894 -25.1813 -52.0431 17.0614 -23.2894 17.0614 -2.32802 GPRESSAVG: 46367500 85.6476 -25.1705 -22.8467 -25.0685 -52.4381 16.197 -20.6621 14.9724 -3.24738 TIMING: 46367500 CPU: 71228.6, 0.00929763/step Wall: 71228.6, 0.00929763/step, 9.38157 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46367500 1889.3379 10423.1420 6945.9499 98.2878 -81407.0636 578.9341 0.0000 0.0000 24403.7070 -37067.7050 310.1255 -61471.4120 -36890.6508 310.9321 -37.1906 -10.7071 349181.1839 10.1001 9.9874 PRESSURE: 46368000 396.546 -105.096 -128.59 -105.096 100.551 6.02333 -128.59 6.02333 -482.239 GPRESSURE: 46368000 263.155 -133.898 -221.649 -71.2328 109.175 62.9294 -367.03 55.5941 -336.236 PRESSAVG: 46368000 69.7979 5.89151 -10.5196 5.89151 -60.3112 9.7393 -10.5196 9.7393 6.7152 GPRESSAVG: 46368000 69.8835 4.98719 -11.3939 5.98781 -61.8866 9.66821 -10.3315 10.0095 5.80888 TIMING: 46368000 CPU: 71233.2, 0.00925579/step Wall: 71233.2, 0.00925578/step, 9.33806 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46368000 1856.9812 10493.0209 6931.9441 84.4494 -81196.4521 404.7119 0.0000 0.0000 24302.0479 -37123.2968 308.8336 -61425.3447 -36952.6589 310.0913 4.9530 12.0313 349451.7716 5.4006 4.6019 PRESSURE: 46368500 -288.975 -126.37 -414.706 -126.37 102.543 -50.7024 -414.706 -50.7024 -554.847 GPRESSURE: 46368500 -156.42 -180.596 -244.568 -207.608 -85.3375 21.3187 -413.264 8.46061 -445.945 PRESSAVG: 46368500 28.0804 -21.6077 -38.0025 -21.6077 4.70581 22.2077 -38.0025 22.2077 10.8628 GPRESSAVG: 46368500 28.1288 -21.0268 -38.2684 -20.8999 6.07485 22.0824 -37.6823 24.2163 10.4844 TIMING: 46368500 CPU: 71237.8, 0.00923989/step Wall: 71237.8, 0.00923989/step, 9.32074 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46368500 1899.9391 10322.5175 6924.5233 92.2651 -81203.1722 552.3867 0.0000 0.0000 24325.9191 -37085.6215 309.1369 -61411.5405 -36900.7472 309.2995 -247.0930 -229.2342 350404.0785 14.5497 14.8960 LDB: ============= START OF LOAD BALANCING ============== 71244 LDB: ============== END OF LOAD BALANCING =============== 71244 LDB: =============== DONE WITH MIGRATION ================ 71244 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71244.4 LDB: Largest compute 3083 load 0.045416 is 13.8% of average load 0.328197 LDB: Average compute 0.011232 is 3.4% of average load 0.328197 LDB: TIME 71244.4 LOAD: AVG 0.328197 MAX 0.358744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71244.4 LOAD: AVG 0.328197 MAX 0.358744 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71244.4 LOAD: AVG 0.328197 MAX 0.345882 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71244.4 LDB: =============== DONE WITH MIGRATION ================ 71244.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46369000 -313.022 11.5019 9.61113 11.5019 214.261 47.8695 9.61113 47.8695 -368.594 GPRESSURE: 46369000 -211.989 -138.994 40.8416 115.943 182.985 -75.5198 201.228 5.24762 -363.522 PRESSAVG: 46369000 26.4544 8.18036 -39.0193 8.18036 -0.444226 -3.79455 -39.0193 -3.79455 -27.5044 GPRESSAVG: 46369000 25.7269 7.71656 -39.3565 10.1783 1.7389 -3.0126 -39.1234 -4.0033 -26.655 TIMING: 46369000 CPU: 71242.5, 0.00932058/step Wall: 71242.5, 0.00932058/step, 9.40084 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46369000 1873.3978 10384.5745 6939.4618 83.4156 -81289.5425 552.5930 0.0000 0.0000 24426.2221 -37029.8776 310.4116 -61456.0997 -36846.2788 309.5949 -155.7854 -130.8419 350587.6607 -0.4981 0.2703 PRESSURE: 46369500 116.899 -126.821 -299.238 -126.821 478.329 295.591 -299.238 295.591 38.8484 GPRESSURE: 46369500 238.15 -155.501 -295.394 -132.571 503.475 249.08 -241.994 309.336 -13.1831 PRESSAVG: 46369500 1.02271 37.2819 -13.9996 37.2819 22.3078 63.7652 -13.9996 63.7652 5.04498 GPRESSAVG: 46369500 2.37 37.0281 -13.5648 34.8382 23.0686 62.7702 -13.9074 64.3917 4.87258 TIMING: 46369500 CPU: 71247.1, 0.00921653/step Wall: 71247.1, 0.00921653/step, 9.29461 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46369500 1890.8379 10353.1435 6945.9569 98.5282 -81599.7928 635.8608 0.0000 0.0000 24412.8440 -37262.6215 310.2416 -61675.4655 -37084.5242 309.2338 211.3588 242.8140 349279.3911 9.4585 10.1037 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 -234.063 185.906 -91.5372 185.906 38.327 -179.693 -91.5372 -179.693 -192.588 GPRESSURE: 46370000 -164.97 39.3279 -188.952 164.92 -36.2599 -180.276 118.242 -98.0839 -147.913 PRESSAVG: 46370000 49.4628 -18.7466 -23.0653 -18.7466 -26.6295 0.949422 -23.0653 0.949422 -6.62636 GPRESSAVG: 46370000 48.3835 -17.058 -22.1992 -19.3556 -25.7059 -1.98833 -21.4276 3.25829 -6.47845 TIMING: 46370000 CPU: 71251.7, 0.00926816/step Wall: 71251.7, 0.00926816/step, 9.3454 hours remaining, 3926.460938 MB of memory 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 1889.1180 10480.0968 6993.9871 95.9491 -81457.2870 490.2646 0.0000 0.0000 24341.2960 -37166.5754 309.3324 -61507.8714 -36986.6398 309.0819 -129.4411 -116.3810 350256.0144 5.4023 5.3997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46370000 PRESSURE: 46370500 -508.618 138.466 60.6636 138.466 -400.989 -330.037 60.6636 -330.037 -186.848 GPRESSURE: 46370500 -553.254 61.1016 -26.7654 183.952 -452.149 -285.415 -97.3011 -156.513 -175.565 PRESSAVG: 46370500 1.64912 8.56276 -6.87694 8.56276 33.4085 25.0547 -6.87694 25.0547 -4.15445 GPRESSAVG: 46370500 1.34168 9.36887 -5.95491 7.46322 33.2687 25.0647 -7.97581 22.8053 -3.10865 TIMING: 46370500 CPU: 71256.3, 0.00922376/step Wall: 71256.3, 0.00922376/step, 9.29934 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46370500 1897.1572 10542.9137 6949.0660 100.0427 -81442.2853 385.7303 0.0000 0.0000 24312.9934 -37254.3820 308.9727 -61567.3754 -37074.1584 309.3316 -365.4849 -393.6559 350156.7013 10.3011 10.5006 LDB: ============= START OF LOAD BALANCING ============== 71258.8 LDB: ============== END OF LOAD BALANCING =============== 71258.8 LDB: =============== DONE WITH MIGRATION ================ 71258.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71259.2 LDB: Largest compute 590 load 0.044567 is 13.5% of average load 0.329628 LDB: Average compute 0.011254 is 3.4% of average load 0.329628 LDB: TIME 71259.2 LOAD: AVG 0.329628 MAX 0.357163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71259.2 LOAD: AVG 0.329628 MAX 0.357163 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71259.2 LOAD: AVG 0.329628 MAX 0.347233 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71259.2 LDB: =============== DONE WITH MIGRATION ================ 71259.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46371000 7.1201 90.8275 95.0364 90.8275 180.029 -190.584 95.0364 -190.584 -121.526 GPRESSURE: 46371000 223.054 174.634 188.808 248.064 27.8903 -236.107 136.521 -136.819 -169.424 PRESSAVG: 46371000 95.9967 1.91983 15.2638 1.91983 -85.3349 -4.68645 15.2638 -4.68645 22.0907 GPRESSAVG: 46371000 96.7419 1.29752 14.7467 3.50547 -85.0779 -4.14377 15.7641 -5.71948 21.7117 TIMING: 46371000 CPU: 71261, 0.00932115/step Wall: 71261, 0.00932115/step, 9.39623 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46371000 2007.9148 10355.4820 6903.5070 92.8377 -81706.9251 824.2398 0.0000 0.0000 24297.4888 -37225.4551 308.7756 -61522.9439 -37045.9989 308.5621 21.8743 27.1735 350333.7180 10.9175 11.1253 PRESSURE: 46371500 -151.457 270.084 20.4208 270.084 -823.019 237.412 20.4208 237.412 549.379 GPRESSURE: 46371500 39.7916 13.3482 41.1857 160.228 -833.662 130.819 -8.1723 303.469 351.882 PRESSAVG: 46371500 129.323 -28.3309 -20.1647 -28.3309 -113.424 -6.23023 -20.1647 -6.23023 19.4216 GPRESSAVG: 46371500 129.5 -28.5198 -20.1452 -27.5133 -113.418 -4.55954 -19.9177 -5.61061 20.1283 TIMING: 46371500 CPU: 71265.7, 0.00932048/step Wall: 71265.7, 0.00932048/step, 9.39427 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46371500 1928.3280 10403.7775 6956.8373 92.1964 -81596.4516 631.7696 0.0000 0.0000 24417.3927 -37166.1502 310.2994 -61583.5429 -36989.7849 309.1214 -141.6989 -147.3296 349652.5294 11.7736 12.0700 PRESSURE: 46372000 369.358 -119.335 -236.849 -119.335 -3.62369 188.628 -236.849 188.628 -210.375 GPRESSURE: 46372000 428.937 -93.5525 -242.681 9.9325 19.702 282.706 -138.705 110.29 -244.961 PRESSAVG: 46372000 49.5537 -4.20639 -36.2688 -4.20639 -39.468 54.9795 -36.2688 54.9795 17.0205 GPRESSAVG: 46372000 50.0717 -2.82366 -37.6081 -4.94413 -39.4724 53.7569 -35.0477 52.3146 18.3184 TIMING: 46372000 CPU: 71270.3, 0.00925106/step Wall: 71270.3, 0.00925106/step, 9.32301 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46372000 1985.3051 10489.4840 6984.0375 95.3732 -81759.2373 739.9256 0.0000 0.0000 24627.0874 -36838.0245 312.9642 -61465.1118 -36659.2697 310.7361 51.7864 67.8926 349393.2439 9.0354 9.6393 LDB: ============= START OF LOAD BALANCING ============== 71273.7 LDB: ============== END OF LOAD BALANCING =============== 71273.7 LDB: =============== DONE WITH MIGRATION ================ 71273.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71274.1 LDB: Largest compute 454 load 0.045193 is 13.7% of average load 0.329668 LDB: Average compute 0.011256 is 3.4% of average load 0.329668 LDB: TIME 71274.1 LOAD: AVG 0.329668 MAX 0.355874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71274.1 LOAD: AVG 0.329668 MAX 0.355874 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71274.1 LOAD: AVG 0.329668 MAX 0.34716 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71274.1 LDB: =============== DONE WITH MIGRATION ================ 71274.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46372500 -331.977 117.402 -51.4882 117.402 787.509 173.376 -51.4882 173.376 399.571 GPRESSURE: 46372500 -200.223 74.0179 -32.1094 75.0089 819.759 343.613 152.507 192.578 346.862 PRESSAVG: 46372500 -65.0015 75.4043 16.4632 75.4043 23.3289 25.2723 16.4632 25.2723 -1.25447 GPRESSAVG: 46372500 -64.8103 73.2149 15.8663 74.4685 24.3348 26.2173 15.9024 25.9707 0.625005 TIMING: 46372500 CPU: 71274.9, 0.00929658/step Wall: 71274.9, 0.00929658/step, 9.36759 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46372500 1917.5834 10402.6368 6884.1137 86.2587 -81483.5980 739.2795 0.0000 0.0000 24486.1033 -36967.6227 311.1726 -61453.7260 -36782.4816 310.6912 285.0344 322.1325 350571.1182 -14.3090 -13.2835 PRESSURE: 46373000 -43.5207 -20.5668 -13.6734 -20.5668 -359.493 -167.181 -13.6734 -167.181 -3.52096 GPRESSURE: 46373000 55.4761 -80.3204 -46.7266 43.4659 -330.355 -167.042 -0.369693 -163.517 -34.4493 PRESSAVG: 46373000 73.4821 45.0729 18.1822 45.0729 -67.3188 -13.3003 18.1822 -13.3003 2.48512 GPRESSAVG: 46373000 76.4526 46.0106 18.5231 45.8838 -67.9835 -14.0601 19.1969 -13.7675 2.57018 TIMING: 46373000 CPU: 71279.6, 0.00927012/step Wall: 71279.6, 0.00927013/step, 9.33965 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46373000 1888.9121 10329.8261 6922.7674 89.1322 -81286.1087 549.9992 0.0000 0.0000 24376.1744 -37129.2973 309.7756 -61505.4717 -36948.3650 310.1868 -135.5116 -103.1093 350574.1416 2.8828 3.6798 PRESSURE: 46373500 -175.174 478.553 -54.2297 478.553 -269.035 -11.5943 -54.2297 -11.5943 419.113 GPRESSURE: 46373500 -288.824 363.801 -163.91 264.767 -71.6547 105.498 157.896 35.3193 465.723 PRESSAVG: 46373500 77.2975 89.9485 67.1791 89.9485 -8.58375 22.6154 67.1791 22.6154 4.00096 GPRESSAVG: 46373500 76.5657 89.3332 69.0194 90.0835 -8.60697 23.7175 66.4641 23.4815 3.32054 TIMING: 46373500 CPU: 71284.2, 0.00926661/step Wall: 71284.2, 0.00926661/step, 9.33482 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46373500 1944.9593 10404.5508 6898.8204 76.1762 -81529.2502 712.1884 0.0000 0.0000 24565.0810 -36927.4739 312.1762 -61492.5549 -36743.7641 309.9903 -8.3652 35.0816 349251.9037 24.2382 23.7597 LDB: ============= START OF LOAD BALANCING ============== 71288.5 LDB: ============== END OF LOAD BALANCING =============== 71288.5 LDB: =============== DONE WITH MIGRATION ================ 71288.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71288.9 LDB: Largest compute 454 load 0.046170 is 14.0% of average load 0.330081 LDB: Average compute 0.011261 is 3.4% of average load 0.330081 LDB: TIME 71288.9 LOAD: AVG 0.330081 MAX 0.356532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71288.9 LOAD: AVG 0.330081 MAX 0.356532 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71288.9 LOAD: AVG 0.330081 MAX 0.348009 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71288.9 LDB: =============== DONE WITH MIGRATION ================ 71288.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46374000 58.3491 -136.117 -24.3543 -136.117 236.275 -279.896 -24.3543 -279.896 169.771 GPRESSURE: 46374000 137.595 -105.812 -18.1327 -140.503 192.681 -349.333 -134.294 -204.037 196.133 PRESSAVG: 46374000 23.1545 70.7499 41.1258 70.7499 -3.57539 37.2458 41.1258 37.2458 -6.90771 GPRESSAVG: 46374000 23.0739 70.3991 40.9976 70.1354 -3.63563 34.8049 38.5114 40.2001 -4.96803 TIMING: 46374000 CPU: 71288.9, 0.00929547/step Wall: 71288.9, 0.00929548/step, 9.36261 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46374000 1922.4207 10457.5473 6917.0767 81.6170 -81513.5424 731.7000 0.0000 0.0000 24403.3983 -36999.7823 310.1216 -61403.1807 -36826.3892 310.0289 154.7985 175.4694 349002.3960 4.2238 4.8234 PRESSURE: 46374500 58.8586 12.3445 -114.561 12.3445 33.7645 182.522 -114.561 182.522 624.021 GPRESSURE: 46374500 58.633 -24.2961 -212.702 -9.56561 160.795 62.0949 -256.941 44.0907 510.258 PRESSAVG: 46374500 -11.3815 -11.6434 -30.2541 -11.6434 -43.1602 27.8106 -30.2541 27.8106 13.7535 GPRESSAVG: 46374500 -11.0312 -12.1807 -31.9805 -8.89728 -44.1241 28.4011 -27.5479 26.5476 13.3807 TIMING: 46374500 CPU: 71293.5, 0.0093053/step Wall: 71293.5, 0.0093053/step, 9.37121 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46374500 1887.4965 10487.5389 6876.9938 73.5285 -80994.2047 399.1061 0.0000 0.0000 24306.6558 -36962.8851 308.8921 -61269.5409 -36778.4770 310.0895 238.8814 243.2287 349565.5699 -13.5961 -13.9249 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 352.675 -16.4279 -27.6869 -16.4279 604.923 299.438 -27.6869 299.438 -314.426 GPRESSURE: 46375000 526.895 -15.0118 -22.7241 34.9176 450.288 330.583 -165.108 299.982 -208.864 PRESSAVG: 46375000 29.3043 -4.27296 -2.40405 -4.27296 -41.1184 13.3091 -2.40405 13.3091 -13.1118 GPRESSAVG: 46375000 29.6779 -4.42029 -1.90474 -4.14967 -40.5722 13.7115 -3.67648 14.7838 -12.8067 TIMING: 46375000 CPU: 71298.2, 0.00936181/step Wall: 71298.2, 0.00936181/step, 9.42682 hours remaining, 3926.460938 MB of memory 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 1878.6445 10447.8094 6891.1534 93.3481 -81415.5306 721.5773 0.0000 0.0000 24393.0700 -36989.9280 309.9903 -61382.9980 -36812.1477 309.9687 214.3909 256.1063 349530.0717 -8.3087 -7.9003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46375000 LDB: ============= START OF LOAD BALANCING ============== 71303.4 LDB: ============== END OF LOAD BALANCING =============== 71303.4 LDB: =============== DONE WITH MIGRATION ================ 71303.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71303.8 LDB: Largest compute 454 load 0.046561 is 14.1% of average load 0.329214 LDB: Average compute 0.011197 is 3.4% of average load 0.329214 LDB: TIME 71303.8 LOAD: AVG 0.329214 MAX 0.354854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71303.8 LOAD: AVG 0.329214 MAX 0.354854 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71303.8 LOAD: AVG 0.329214 MAX 0.346587 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71303.8 LDB: =============== DONE WITH MIGRATION ================ 71303.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46375500 491.423 233.848 41.093 233.848 350.415 -202.81 41.093 -202.81 502.17 GPRESSURE: 46375500 411.906 75.4343 -21.5271 189.578 486.083 -205.123 29.2804 -313.01 459.712 PRESSAVG: 46375500 46.9189 28.768 65.1674 28.768 -36.6644 19.7037 65.1674 19.7037 -8.69017 GPRESSAVG: 46375500 47.4877 30.3666 65.315 28.3546 -36.3243 19.7499 66.7907 19.3371 -8.96681 TIMING: 46375500 CPU: 71302.9, 0.00935168/step Wall: 71302.9, 0.00935168/step, 9.41533 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46375500 1872.3543 10508.5966 6951.1737 104.9293 -81422.0811 728.5386 0.0000 0.0000 24447.0900 -36809.3987 310.6768 -61256.4887 -36624.7723 310.5255 448.0027 452.5671 349469.1157 0.5214 0.7322 PRESSURE: 46376000 1.2099 -205.033 78.0355 -205.033 187.886 -76.3521 78.0355 -76.3521 -144.936 GPRESSURE: 46376000 -28.1914 -163.986 158.679 -123.09 276.16 -188.459 24.8151 4.52648 -149.245 PRESSAVG: 46376000 3.60977 67.2482 25.9439 67.2482 -17.6822 71.2672 25.9439 71.2672 -11.8443 GPRESSAVG: 46376000 2.60351 67.2459 25.6282 66.2645 -17.8922 70.4652 24.4817 70.5229 -9.62003 TIMING: 46376000 CPU: 71307.5, 0.00923674/step Wall: 71307.5, 0.00923674/step, 9.29831 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46376000 1920.0365 10608.1420 6920.1080 106.6630 -81414.5665 489.7556 0.0000 0.0000 24401.8490 -36968.0124 310.1019 -61369.8614 -36799.7712 310.5614 14.7199 32.9077 350479.5870 -8.6389 -8.3029 PRESSURE: 46376500 -6.38059 38.5647 110.092 38.5647 67.2532 58.317 110.092 58.317 -66.9265 GPRESSURE: 46376500 198.565 -212.202 163.628 29.1415 -72.4786 -45.0101 33.2357 -95.7845 -63.2315 PRESSAVG: 46376500 -17.8619 -11.5358 -8.31843 -11.5358 32.4295 43.1979 -8.31843 43.1979 -8.91113 GPRESSAVG: 46376500 -18.4205 -11.1195 -6.43533 -10.9152 30.8003 42.4033 -8.18048 41.8334 -8.09232 TIMING: 46376500 CPU: 71312.1, 0.00922597/step Wall: 71312.1, 0.00922597/step, 9.2862 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46376500 1880.4111 10429.3347 6898.6944 91.0476 -81436.6600 831.5258 0.0000 0.0000 24364.4359 -36941.2104 309.6264 -61305.6463 -36764.7982 310.5438 -2.0180 20.9517 351505.1761 1.8855 1.4292 LDB: ============= START OF LOAD BALANCING ============== 71318.3 LDB: ============== END OF LOAD BALANCING =============== 71318.3 LDB: =============== DONE WITH MIGRATION ================ 71318.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71318.6 LDB: Largest compute 454 load 0.045340 is 13.8% of average load 0.328934 LDB: Average compute 0.011214 is 3.4% of average load 0.328934 LDB: TIME 71318.6 LOAD: AVG 0.328934 MAX 0.3546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71318.6 LOAD: AVG 0.328934 MAX 0.3546 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71318.6 LOAD: AVG 0.328934 MAX 0.346798 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71318.6 LDB: =============== DONE WITH MIGRATION ================ 71318.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46377000 -283.18 98.4929 89.4113 98.4929 -437.879 -47.0605 89.4113 -47.0605 -695.01 GPRESSURE: 46377000 -295.379 182.945 7.17955 126.127 -450.408 21.5705 208.203 10.731 -629.715 PRESSAVG: 46377000 -32.7655 -5.40666 -22.967 -5.40666 -4.51207 7.21401 -22.967 7.21401 3.04783 GPRESSAVG: 46377000 -32.39 -5.07475 -22.9149 -5.82155 -4.14789 8.04063 -22.4357 7.36644 3.33976 TIMING: 46377000 CPU: 71316.7, 0.00929483/step Wall: 71316.7, 0.00929483/step, 9.35421 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46377000 1933.4485 10386.9531 6894.8895 90.7328 -81360.3365 566.5209 0.0000 0.0000 24422.8464 -37064.9452 310.3687 -61487.7916 -36881.4730 310.2657 -472.0232 -458.5007 351041.2089 -11.4099 -11.0660 PRESSURE: 46377500 435.761 -400.22 -19.4079 -400.22 155.947 228.744 -19.4079 228.744 -307.021 GPRESSURE: 46377500 493.212 -427.434 -73.0815 -262.36 169.773 146.405 -87.5431 101.619 -265.372 PRESSAVG: 46377500 25.4231 5.13629 6.89148 5.13629 0.343963 -18.6922 6.89148 -18.6922 -19.8449 GPRESSAVG: 46377500 26.8615 5.4466 6.69332 6.7973 -1.52156 -17.8956 6.6154 -17.6186 -18.6535 TIMING: 46377500 CPU: 71321.3, 0.0091994/step Wall: 71321.3, 0.0091994/step, 9.2569 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46377500 1902.6459 10432.8425 6947.3679 94.0861 -81349.1315 695.8404 0.0000 0.0000 24249.5451 -37026.8036 308.1664 -61276.3487 -36851.1788 309.9343 94.8954 132.5377 350507.9155 1.9741 2.2288 PRESSURE: 46378000 -577.619 -10.9593 -7.96613 -10.9593 61.6348 3.09464 -7.96613 3.09464 -188.993 GPRESSURE: 46378000 -466.325 66.7137 -93.3344 229.904 -34.9771 115.511 -375.29 222.603 -131.045 PRESSAVG: 46378000 -1.9796 -2.025 -50.0452 -2.025 9.86232 15.7674 -50.0452 15.7674 10.2649 GPRESSAVG: 46378000 -0.287868 -1.06073 -48.0157 -2.83333 9.47665 16.3858 -51.9004 14.6651 11.5442 TIMING: 46378000 CPU: 71325.9, 0.00919679/step Wall: 71325.9, 0.00919679/step, 9.25299 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46378000 1884.1142 10401.4148 6892.5880 80.8388 -81041.4106 395.3569 0.0000 0.0000 24343.5781 -37043.5199 309.3614 -61387.0980 -36866.7915 309.6670 -234.9926 -210.7825 351297.6321 6.0492 6.9110 PRESSURE: 46378500 69.2129 180.606 178.559 180.606 -190.847 113.264 178.559 113.264 500.191 GPRESSURE: 46378500 81.5735 176.764 229.838 259.649 -96.3812 -15.9458 254.286 73.4347 421.308 PRESSAVG: 46378500 76.1485 18.7848 -22.6384 18.7848 -24.6928 20.0455 -22.6384 20.0455 17.8052 GPRESSAVG: 46378500 73.7153 18.0104 -21.5342 20.6197 -25.0383 20.9138 -21.6294 20.8743 18.7898 TIMING: 46378500 CPU: 71330.6, 0.00922501/step Wall: 71330.6, 0.00922501/step, 9.28011 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46378500 1886.7875 10259.2607 6907.9517 83.7019 -81440.8327 638.9518 0.0000 0.0000 24455.2104 -37208.9687 310.7800 -61664.1791 -37042.8305 309.5272 126.1858 135.5000 349162.9573 23.0870 22.4889 LDB: ============= START OF LOAD BALANCING ============== 71333 LDB: ============== END OF LOAD BALANCING =============== 71333 LDB: =============== DONE WITH MIGRATION ================ 71333 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71333.4 LDB: Largest compute 3084 load 0.043702 is 13.3% of average load 0.328521 LDB: Average compute 0.011244 is 3.4% of average load 0.328521 LDB: TIME 71333.4 LOAD: AVG 0.328521 MAX 0.356159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71333.4 LOAD: AVG 0.328521 MAX 0.356159 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71333.4 LOAD: AVG 0.328521 MAX 0.346296 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71333.4 LDB: =============== DONE WITH MIGRATION ================ 71333.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46379000 351.867 6.46382 53.323 6.46382 58.4608 65.4359 53.323 65.4359 340.151 GPRESSURE: 46379000 382.226 -101.053 57.1516 79.9924 34.9093 93.6231 7.60088 86.0241 380.539 PRESSAVG: 46379000 -29.2053 5.78028 9.45953 5.78028 10.9369 -27.3699 9.45953 -27.3699 4.2289 GPRESSAVG: 46379000 -30.1439 4.52229 9.36629 7.7252 9.2638 -26.1625 10.8399 -30.1532 5.17327 TIMING: 46379000 CPU: 71335.2, 0.00919678/step Wall: 71335.2, 0.00919678/step, 9.25043 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46379000 1924.2756 10399.5500 6877.5720 89.2524 -81237.2472 643.7429 0.0000 0.0000 24309.7595 -36993.0948 308.9316 -61302.8543 -36815.8228 310.0784 250.1595 265.8916 350028.3319 -4.6799 -5.2356 PRESSURE: 46379500 -293.891 -164.397 -26.6295 -164.397 195.523 246.771 -26.6295 246.771 -265.938 GPRESSURE: 46379500 -211.377 -127.691 -26.8984 -81.8631 262.071 164.878 -107.844 227.572 -319.677 PRESSAVG: 46379500 -22.6657 77.9698 -39.7351 77.9698 35.9841 -27.1944 -39.7351 -27.1944 -19.8834 GPRESSAVG: 46379500 -20.7131 79.0618 -37.4175 75.617 34.8577 -28.7566 -38.8036 -25.6423 -21.0472 TIMING: 46379500 CPU: 71339.8, 0.00925188/step Wall: 71339.8, 0.00925188/step, 9.30456 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46379500 2006.8330 10439.8250 6877.8617 94.9173 -81461.6359 702.5788 0.0000 0.0000 24200.3252 -37139.2948 307.5409 -61339.6200 -36963.2043 309.5215 -121.4353 -89.6612 349949.4303 -2.1883 -2.3009 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 -330.165 -170.187 265.926 -170.187 109.613 357.639 265.926 357.639 76.0256 GPRESSURE: 46380000 -307.414 -54.0542 197.686 -57.1694 245.575 450.652 360.591 138.871 -52.4792 PRESSAVG: 46380000 17.9938 29.0759 -44.9141 29.0759 13.0057 27.401 -44.9141 27.401 2.52417 GPRESSAVG: 46380000 17.1312 27.6076 -44.2984 29.2073 13.4955 30.5559 -46.8214 26.9107 -0.651971 TIMING: 46380000 CPU: 71344.4, 0.0092927/step Wall: 71344.4, 0.0092927/step, 9.34433 hours remaining, 3926.460938 MB of memory 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 1854.2577 10500.5252 6924.3508 94.4144 -81183.0729 510.5788 0.0000 0.0000 24451.2497 -36847.6963 310.7297 -61298.9460 -36661.8880 310.2002 -48.1755 -38.1062 350511.5773 11.1746 9.9916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46380000 LDB: ============= START OF LOAD BALANCING ============== 71347.8 LDB: ============== END OF LOAD BALANCING =============== 71347.8 LDB: =============== DONE WITH MIGRATION ================ 71347.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71348.2 LDB: Largest compute 590 load 0.043242 is 13.1% of average load 0.329236 LDB: Average compute 0.011244 is 3.4% of average load 0.329236 LDB: TIME 71348.2 LOAD: AVG 0.329236 MAX 0.357881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71348.2 LOAD: AVG 0.329236 MAX 0.357881 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71348.2 LOAD: AVG 0.329236 MAX 0.346746 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71348.2 LDB: =============== DONE WITH MIGRATION ================ 71348.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46380500 380.945 -161.914 199.175 -161.914 -378.736 -345.595 199.175 -345.595 -366.761 GPRESSURE: 46380500 451.817 -269.492 223.338 -31.2562 -305.341 -442.517 44.1581 -252.327 -445.241 PRESSAVG: 46380500 74.4527 34.6469 -20.1952 34.6469 20.0033 6.47839 -20.1952 6.47839 -0.488101 GPRESSAVG: 46380500 76.3051 35.2477 -20.8593 33.4561 19.7342 5.48954 -19.5075 7.44354 0.586197 TIMING: 46380500 CPU: 71349.1, 0.00929788/step Wall: 71349.1, 0.00929788/step, 9.34824 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46380500 1879.7034 10389.5136 6927.8403 85.1545 -81006.2656 457.3723 0.0000 0.0000 24408.7923 -36857.8891 310.1901 -61266.6815 -36688.5874 310.9523 -121.5171 -99.5884 349761.2442 31.3226 32.2085 PRESSURE: 46381000 -255.312 258.105 -167.173 258.105 -221.736 172.626 -167.173 172.626 -312.751 GPRESSURE: 46381000 -287.984 297.067 -62.6036 307.392 -116.695 199.6 -177.415 244.079 -334.591 PRESSAVG: 46381000 23.7922 53.5503 -42.2917 53.5503 -15.9892 -21.0358 -42.2917 -21.0358 5.26394 GPRESSAVG: 46381000 23.7062 54.0387 -42.5641 55.2195 -17.6094 -19.0227 -42.0506 -21.2685 5.56769 TIMING: 46381000 CPU: 71353.7, 0.0092462/step Wall: 71353.7, 0.0092462/step, 9.295 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46381000 1986.0721 10505.0838 6930.9771 90.2147 -81027.8712 456.9078 0.0000 0.0000 24571.7258 -36486.8898 312.2607 -61058.6157 -36311.3716 311.1817 -263.2663 -246.4232 350398.3940 4.3556 3.8882 PRESSURE: 46381500 172.504 -198.839 -94.9288 -198.839 55.4782 -5.37713 -94.9288 -5.37713 -68.0649 GPRESSURE: 46381500 268.081 -147.997 -150.85 95.3492 42.991 4.38831 65.5648 -21.4806 -103.273 PRESSAVG: 46381500 -46.3967 27.8558 -4.34331 27.8558 -24.863 13.634 -4.34331 13.634 5.01324 GPRESSAVG: 46381500 -45.8674 27.8165 -6.32072 29.8043 -23.5787 10.4613 -2.96719 15.9888 4.60291 TIMING: 46381500 CPU: 71358.3, 0.00922094/step Wall: 71358.3, 0.00922094/step, 9.26833 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46381500 1880.7511 10501.4170 6900.1808 95.9409 -80959.4161 538.4451 0.0000 0.0000 24461.5285 -36581.1529 310.8603 -61042.6813 -36405.0171 311.4688 53.3056 69.2661 351504.0544 -22.0822 -21.6144 LDB: ============= START OF LOAD BALANCING ============== 71362.6 LDB: ============== END OF LOAD BALANCING =============== 71362.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71362.6 LDB: ============= START OF LOAD BALANCING ============== 71363 LDB: Largest compute 3083 load 0.046230 is 14.0% of average load 0.330321 LDB: Average compute 0.011251 is 3.4% of average load 0.330321 LDB: TIME 71363 LOAD: AVG 0.330321 MAX 0.353894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71363 LOAD: AVG 0.330321 MAX 0.353894 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71363 LOAD: AVG 0.330321 MAX 0.34821 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71363 LDB: =============== DONE WITH MIGRATION ================ 71363 Info: useSync: 1 useProxySync: 0 PRESSURE: 46382000 346.455 335.147 -63.94 335.147 -23.9993 -79.5399 -63.94 -79.5399 134.52 GPRESSURE: 46382000 348.541 91.9761 -80.1711 202.13 -78.1568 -18.1984 -228.47 13.0599 250.451 PRESSAVG: 46382000 38.8047 51.3282 8.65611 51.3282 -28.2729 4.88944 8.65611 4.88944 22.6666 GPRESSAVG: 46382000 39.0149 49.3107 6.95444 48.6359 -27.2618 4.80521 9.38438 2.96827 22.6416 TIMING: 46382000 CPU: 71363, 0.00930192/step Wall: 71363, 0.00930192/step, 9.34843 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46382000 1928.7229 10440.1216 6874.6738 107.5809 -81186.1537 510.5618 0.0000 0.0000 24301.9565 -37022.5362 308.8324 -61324.4926 -36847.7408 310.0179 152.3252 173.6116 349911.7726 11.0661 11.4649 PRESSURE: 46382500 922.717 42.5028 -145.325 42.5028 642.285 -79.9235 -145.325 -79.9235 374.701 GPRESSURE: 46382500 933.334 49.4992 -87.5932 -5.37814 623.503 -84.5619 -151.709 -98.8153 411.656 PRESSAVG: 46382500 60.7023 28.9549 -40.2048 28.9549 -74.7162 24.9914 -40.2048 24.9914 5.82561 GPRESSAVG: 46382500 59.7853 28.6035 -41.9683 29.5561 -76.3719 24.4787 -38.7148 26.5031 5.86004 TIMING: 46382500 CPU: 71367.6, 0.00928782/step Wall: 71367.6, 0.00928782/step, 9.33297 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46382500 1861.0999 10414.5560 6893.6350 85.2455 -81262.0626 621.3391 0.0000 0.0000 24524.2790 -36861.9081 311.6577 -61386.1871 -36677.8306 310.6177 646.5678 656.1642 349755.0615 -2.7295 -3.5755 PRESSURE: 46383000 835.491 142.002 144.979 142.002 -118.708 -121.531 144.979 -121.531 -93.1589 GPRESSURE: 46383000 772.512 158.095 149.013 26.394 2.82066 -332.506 255.7 -116.361 -121.604 PRESSAVG: 46383000 -12.5519 0.653965 10.5343 0.653965 12.2244 -14.3903 10.5343 -14.3903 9.59486 GPRESSAVG: 46383000 -12.4649 1.91567 11.1594 -1.22331 14.5644 -14.6148 9.35515 -12.7536 9.39157 TIMING: 46383000 CPU: 71372.2, 0.00927329/step Wall: 71372.2, 0.00927329/step, 9.31708 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46383000 1920.3851 10419.7374 6952.4177 101.5154 -81263.3950 619.3747 0.0000 0.0000 24247.1157 -37002.8490 308.1355 -61249.9647 -36823.9111 310.0252 207.8746 217.9095 350955.3551 3.0891 3.8304 LDB: ============= START OF LOAD BALANCING ============== 71377.5 LDB: ============== END OF LOAD BALANCING =============== 71377.5 LDB: =============== DONE WITH MIGRATION ================ 71377.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71377.9 LDB: Largest compute 454 load 0.042211 is 12.8% of average load 0.329433 LDB: Average compute 0.011245 is 3.4% of average load 0.329433 LDB: TIME 71377.9 LOAD: AVG 0.329433 MAX 0.355701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71377.9 LOAD: AVG 0.329433 MAX 0.355701 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71377.9 LOAD: AVG 0.329433 MAX 0.346921 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71377.9 LDB: =============== DONE WITH MIGRATION ================ 71377.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46383500 67.1662 -216.272 87.6989 -216.272 237.854 14.3376 87.6989 14.3376 -440.759 GPRESSURE: 46383500 143.828 -117.745 159.258 -276.513 111.428 -15.0256 -48.8984 -19.511 -350.087 PRESSAVG: 46383500 45.8647 16.5625 -12.3076 16.5625 -15.8008 1.3304 -12.3076 1.3304 -16.3081 GPRESSAVG: 46383500 46.0326 15.0943 -10.4643 17.706 -15.1273 3.80919 -11.0599 0.371746 -16.1406 TIMING: 46383500 CPU: 71376.9, 0.00934683/step Wall: 71376.9, 0.00934683/step, 9.38967 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46383500 1916.7756 10433.8096 6876.9142 81.1149 -81376.5816 563.6045 0.0000 0.0000 24442.7353 -37061.6275 310.6215 -61504.3627 -36886.2852 310.9132 -45.2460 -31.6107 350110.2114 4.5853 4.9216 PRESSURE: 46384000 366.666 -258.368 -35.1025 -258.368 144.511 65.9357 -35.1025 65.9357 424.278 GPRESSURE: 46384000 213.407 -125.427 -28.1831 -216.194 271.439 106.069 -130.87 113.285 505.31 PRESSAVG: 46384000 4.69718 51.4884 -56.9379 51.4884 -25.7884 -11.9187 -56.9379 -11.9187 2.22431 GPRESSAVG: 46384000 4.04001 52.3405 -58.6173 50.9555 -25.5887 -12.2958 -53.1691 -11.4791 2.61841 TIMING: 46384000 CPU: 71381.6, 0.00929666/step Wall: 71381.6, 0.00929666/step, 9.33798 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46384000 1855.2515 10388.7177 6939.8936 79.6766 -81323.4323 677.8383 0.0000 0.0000 24327.7571 -37054.2975 309.1603 -61382.0546 -36884.3933 310.4430 311.8180 330.0523 349203.5308 -6.2890 -6.3101 PRESSURE: 46384500 -110.307 237.012 234.637 237.012 -427.903 -168.321 234.637 -168.321 -108.173 GPRESSURE: 46384500 -209.862 285.123 272.119 133.006 -290.87 -186.914 113.309 -196.31 -115.243 PRESSAVG: 46384500 52.3218 -3.03762 -56.6856 -3.03762 4.96506 7.13533 -56.6856 7.13533 -15.0689 GPRESSAVG: 46384500 53.6865 -5.23964 -58.1241 -0.034802 4.8678 5.70662 -56.4045 8.12281 -15.7476 TIMING: 46384500 CPU: 71386.2, 0.00929534/step Wall: 71386.2, 0.00929534/step, 9.33536 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46384500 1916.0000 10571.9149 6960.6796 93.2217 -81432.4597 494.3578 0.0000 0.0000 24317.4316 -37078.8541 309.0291 -61396.2857 -36918.5374 310.0895 -215.4610 -205.3250 349511.2639 14.0727 14.2689 LDB: ============= START OF LOAD BALANCING ============== 71392.4 LDB: ============== END OF LOAD BALANCING =============== 71392.4 LDB: =============== DONE WITH MIGRATION ================ 71392.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71392.7 LDB: Largest compute 3084 load 0.045219 is 13.7% of average load 0.329389 LDB: Average compute 0.011217 is 3.4% of average load 0.329389 LDB: TIME 71392.7 LOAD: AVG 0.329389 MAX 0.352389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71392.8 LOAD: AVG 0.329389 MAX 0.352389 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71392.8 LOAD: AVG 0.329389 MAX 0.347113 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71392.8 LDB: =============== DONE WITH MIGRATION ================ 71392.8 Info: useSync: 1 useProxySync: 0 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 289.957 173.882 -209.259 173.882 77.7932 43.4315 -209.259 43.4315 -327.771 GPRESSURE: 46385000 404.517 64.2652 -183.071 129.24 19.027 1.69337 -281.58 -111.852 -257.441 PRESSAVG: 46385000 -26.7986 37.5471 -18.5669 37.5471 7.69733 102.066 -18.5669 102.066 5.1872 GPRESSAVG: 46385000 -27.4365 37.8174 -16.2434 37.1474 7.71375 100.719 -20.4259 100.876 6.61176 TIMING: 46385000 CPU: 71390.9, 0.0093257/step Wall: 71390.9, 0.0093257/step, 9.36456 hours remaining, 3926.460938 MB of memory 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 1883.8108 10341.4621 6858.1542 90.0234 -81440.2118 617.7482 0.0000 0.0000 24496.7520 -37152.2611 311.3079 -61649.0132 -36981.0057 310.1996 13.3262 55.3678 350843.3674 -4.6380 -4.3703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46385000 PRESSURE: 46385500 268.215 91.1328 221.315 91.1328 293.22 -300.65 221.315 -300.65 326.279 GPRESSURE: 46385500 272.835 115.148 130.856 164.439 376.163 -190.852 -86.667 -295.748 334.058 PRESSAVG: 46385500 31.1556 15.8998 4.57541 15.8998 -2.31883 -3.17295 4.57541 -3.17295 10.9978 GPRESSAVG: 46385500 31.1917 14.2991 3.11773 16.1062 -4.20553 -2.65155 5.68288 0.645107 9.27597 TIMING: 46385500 CPU: 71395.5, 0.00935025/step Wall: 71395.5, 0.00935025/step, 9.38791 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46385500 1902.6883 10467.4253 6865.6665 91.7692 -81483.4059 629.3837 0.0000 0.0000 24379.6386 -37146.8343 309.8196 -61526.4729 -36972.2500 309.9385 295.9047 327.6854 349533.5575 13.2782 12.0874 PRESSURE: 46386000 450.985 -305.392 381.234 -305.392 548.643 295.941 381.234 295.941 79.5391 GPRESSURE: 46386000 510.38 -320.001 452.372 -226.133 523.626 300.757 214.642 87.6484 137.259 PRESSAVG: 46386000 39.3947 -23.7203 -13.5965 -23.7203 38.8807 12.0986 -13.5965 12.0986 13.6479 GPRESSAVG: 46386000 38.4406 -24.194 -14.4168 -24.3815 39.1059 11.4643 -15.781 11.8207 15.1962 TIMING: 46386000 CPU: 71400.2, 0.00936792/step Wall: 71400.2, 0.00936792/step, 9.40435 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46386000 1904.5682 10441.9201 6930.0406 80.3593 -81623.5077 671.8208 0.0000 0.0000 24526.6936 -37068.1052 311.6884 -61594.7988 -36887.9700 309.0948 359.7224 390.4217 348594.1149 30.6411 30.9143 PRESSURE: 46386500 872.183 -312.068 -29.6317 -312.068 137.893 252.696 -29.6317 252.696 67.9209 GPRESSURE: 46386500 702.149 -198.758 -51.5763 -335.698 140.154 208.73 -42.853 334.08 274.238 PRESSAVG: 46386500 26.6604 16.4775 10.108 16.4775 38.6258 24.4819 10.108 24.4819 12.4329 GPRESSAVG: 46386500 27.0129 15.0444 10.6358 15.8204 39.2293 22.989 10.3649 23.3668 10.6011 TIMING: 46386500 CPU: 71404.9, 0.00934052/step Wall: 71404.9, 0.00934052/step, 9.37554 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46386500 1910.2977 10519.6002 6939.8498 99.4616 -81743.5293 758.5192 0.0000 0.0000 24494.7811 -37021.0198 311.2829 -61515.8009 -36844.3940 311.0941 359.3326 372.1804 348568.1823 25.9064 25.6144 LDB: ============= START OF LOAD BALANCING ============== 71407.4 LDB: ============== END OF LOAD BALANCING =============== 71407.4 LDB: =============== DONE WITH MIGRATION ================ 71407.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71407.7 LDB: Largest compute 3083 load 0.045801 is 13.9% of average load 0.329183 LDB: Average compute 0.011233 is 3.4% of average load 0.329183 LDB: TIME 71407.7 LOAD: AVG 0.329183 MAX 0.356869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71407.7 LOAD: AVG 0.329183 MAX 0.356869 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71407.7 LOAD: AVG 0.329183 MAX 0.346758 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71407.7 LDB: =============== DONE WITH MIGRATION ================ 71407.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46387000 -254.134 -419.353 -260.567 -419.353 -507.272 -27.1547 -260.567 -27.1547 -228.016 GPRESSURE: 46387000 -251.694 -321.304 -163.28 -274.936 -352.836 -86.6379 -171.373 71.5656 -288.392 PRESSAVG: 46387000 25.9706 32.6005 -33.1961 32.6005 -39.5062 27.3383 -33.1961 27.3383 -3.36648 GPRESSAVG: 46387000 26.5301 33.3081 -33.0757 32.0007 -40.3227 28.8908 -30.6605 27.179 -3.06239 TIMING: 46387000 CPU: 71409.6, 0.00934191/step Wall: 71409.6, 0.00934191/step, 9.37564 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46387000 1913.2618 10488.3693 6899.8998 84.6294 -81269.9833 479.5092 0.0000 0.0000 24500.2799 -36904.0339 311.3527 -61404.3138 -36726.6923 311.3595 -329.8074 -297.6405 350424.9463 -5.6340 -5.6183 PRESSURE: 46387500 -278.698 300.084 -38.8435 300.084 -938.784 131.055 -38.8435 131.055 -68.1104 GPRESSURE: 46387500 -268.287 445.987 120.583 168.937 -846.941 212.41 -3.7558 289.379 -52.8289 PRESSAVG: 46387500 90.3602 44.0248 -47.3329 44.0248 -19.3852 20.1432 -47.3329 20.1432 -9.9669 GPRESSAVG: 46387500 89.1451 44.4404 -46.867 43.2925 -19.5616 22.0818 -47.1737 18.1167 -9.06142 TIMING: 46387500 CPU: 71414.3, 0.00936402/step Wall: 71414.3, 0.00936402/step, 9.39654 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46387500 1951.4351 10426.8430 6944.7646 84.3512 -80987.1929 388.6707 0.0000 0.0000 24181.5797 -37009.5486 307.3027 -61191.1283 -36829.2024 310.9281 -428.5311 -389.3522 350507.0620 20.3360 20.1740 PRESSURE: 46388000 124.453 34.1669 58.402 34.1669 -716.924 -79.3255 58.402 -79.3255 -112.363 GPRESSURE: 46388000 149.965 84.7493 223.439 -155.764 -745.622 -73.2823 33.1481 -226.774 -39.4717 PRESSAVG: 46388000 61.5918 9.9014 -39.3325 9.9014 -44.7208 76.7294 -39.3325 76.7294 24.9143 GPRESSAVG: 46388000 62.4997 8.06408 -37.9751 13.0549 -46.9179 75.4957 -41.5731 77.6527 25.5924 TIMING: 46388000 CPU: 71419, 0.00940199/step Wall: 71419, 0.00940199/step, 9.43333 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46388000 1929.2596 10540.3014 6987.3215 94.2428 -81250.8034 396.8423 0.0000 0.0000 24321.4619 -36981.3739 309.0803 -61302.8359 -36807.0845 310.7679 -234.9446 -211.7097 349985.3358 13.9284 13.7247 LDB: ============= START OF LOAD BALANCING ============== 71422.4 LDB: ============== END OF LOAD BALANCING =============== 71422.4 LDB: =============== DONE WITH MIGRATION ================ 71422.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71422.7 LDB: Largest compute 454 load 0.043650 is 13.3% of average load 0.327929 LDB: Average compute 0.011183 is 3.4% of average load 0.327929 LDB: TIME 71422.7 LOAD: AVG 0.327929 MAX 0.362153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71422.7 LOAD: AVG 0.327929 MAX 0.362153 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71422.7 LOAD: AVG 0.327929 MAX 0.345584 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71422.7 LDB: =============== DONE WITH MIGRATION ================ 71422.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46388500 71.2001 -209.781 -191.304 -209.781 -83.932 53.7354 -191.304 53.7354 44.5165 GPRESSURE: 46388500 -9.02401 -107.485 -314.971 -335.238 10.8273 -79.1054 -168.158 140.669 175.508 PRESSAVG: 46388500 85.945 2.47714 -34.1748 2.47714 -109.136 -23.7691 -34.1748 -23.7691 8.14083 GPRESSAVG: 46388500 85.0267 1.71267 -36.1106 4.18498 -106.272 -22.5501 -34.7345 -23.1349 6.35861 TIMING: 46388500 CPU: 71423.6, 0.00934404/step Wall: 71423.6, 0.00934404/step, 9.37389 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46388500 1972.8966 10411.4746 6970.2989 93.9558 -81360.2918 740.6383 0.0000 0.0000 24473.0663 -36697.9613 311.0069 -61171.0276 -36517.4660 310.8407 10.5949 59.1037 349613.4654 -5.0168 -4.9623 PRESSURE: 46389000 310.987 8.29064 -9.6944 8.29064 285.05 -247.79 -9.6944 -247.79 -15.1377 GPRESSURE: 46389000 302.303 202.734 -67.1481 93.9651 360.412 -14.4253 -98.9063 -97.0024 -20.4881 PRESSAVG: 46389000 80.117 24.9508 -84.5026 24.9508 -50.3092 -15.1179 -84.5026 -15.1179 31.557 GPRESSAVG: 46389000 81.5314 26.2729 -84.4368 23.608 -51.3615 -13.9972 -82.7209 -14.6844 31.5703 TIMING: 46389000 CPU: 71428.3, 0.00929092/step Wall: 71428.3, 0.00929092/step, 9.31931 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46389000 1961.5387 10371.5058 6923.3812 107.8835 -81414.5055 710.9960 0.0000 0.0000 24427.1621 -36912.0383 310.4236 -61339.2004 -36735.5918 311.8345 193.6333 214.0756 351133.1086 20.4549 20.5801 PRESSURE: 46389500 65.76 -120.315 -164.47 -120.315 -980.495 -53.1824 -164.47 -53.1824 -556.5 GPRESSURE: 46389500 -65.2787 -135.752 -364.197 -0.816489 -862.407 -123.476 -208.787 -160.084 -515.923 PRESSAVG: 46389500 20.8213 -3.82914 -20.7527 -3.82914 4.86854 -35.6711 -20.7527 -35.6711 9.94742 GPRESSAVG: 46389500 21.1816 -4.1528 -22.6263 -1.50221 5.68299 -37.0072 -20.0943 -34.6046 10.5724 TIMING: 46389500 CPU: 71432.9, 0.00930549/step Wall: 71432.9, 0.00930549/step, 9.33263 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46389500 1899.9064 10444.4220 6981.6191 94.9665 -81407.3589 497.1182 0.0000 0.0000 24414.8822 -37074.4446 310.2675 -61489.3268 -36905.0120 310.4790 -490.4117 -481.2027 350161.0453 11.8791 12.4790 LDB: ============= START OF LOAD BALANCING ============== 71437.2 LDB: ============== END OF LOAD BALANCING =============== 71437.2 LDB: =============== DONE WITH MIGRATION ================ 71437.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71437.6 LDB: Largest compute 454 load 0.048902 is 14.9% of average load 0.328545 LDB: Average compute 0.011216 is 3.4% of average load 0.328545 LDB: TIME 71437.6 LOAD: AVG 0.328545 MAX 0.352408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71437.6 LOAD: AVG 0.328545 MAX 0.352408 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71437.6 LOAD: AVG 0.328545 MAX 0.346391 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71437.6 LDB: =============== DONE WITH MIGRATION ================ 71437.6 Info: useSync: 1 useProxySync: 0 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 146.874 129.977 -64.9665 129.977 -60.1209 369.765 -64.9665 369.765 155.57 GPRESSURE: 46390000 100.349 12.8506 -73.0553 148.243 15.4746 267.912 -116.091 336.81 146.507 PRESSAVG: 46390000 30.0343 6.11637 -53.7236 6.11637 -9.75452 37.7769 -53.7236 37.7769 -15.3362 GPRESSAVG: 46390000 30.8632 6.89816 -52.4752 4.75409 -9.39401 36.9741 -55.1984 35.9615 -12.4077 TIMING: 46390000 CPU: 71437.6, 0.00933611/step Wall: 71437.6, 0.00933612/step, 9.36205 hours remaining, 3926.460938 MB of memory 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 1851.3462 10470.0583 6962.5060 99.4302 -81426.8494 464.3907 0.0000 0.0000 24534.4543 -37044.6637 311.7870 -61579.1180 -36872.9322 310.6066 80.7746 87.4435 350237.6134 1.6479 3.0205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46390000 PRESSURE: 46390500 -180.881 -77.0764 -270.482 -77.0764 -44.1224 111.409 -270.482 111.409 248.031 GPRESSURE: 46390500 -95.0404 106.051 -285.347 -90.3695 -20.8953 -25.0261 -95.7981 26.897 140.5 PRESSAVG: 46390500 66.5005 -19.0782 -52.0551 -19.0782 -34.8276 -12.5542 -52.0551 -12.5542 6.85682 GPRESSAVG: 46390500 66.1635 -19.9488 -52.5415 -19.7269 -35.3781 -11.8804 -51.9351 -11.2808 6.34224 TIMING: 46390500 CPU: 71442.2, 0.00925195/step Wall: 71442.2, 0.00925195/step, 9.27637 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46390500 1913.7587 10362.3876 6967.9624 97.5321 -81525.5050 489.2679 0.0000 0.0000 24441.5142 -37253.0821 310.6059 -61694.5963 -37078.5638 310.0748 7.6758 8.1880 349187.7422 12.8433 12.3759 PRESSURE: 46391000 20.1979 95.6528 -163.958 95.6528 -63.0828 110.085 -163.958 110.085 1052.54 GPRESSURE: 46391000 42.8971 192.804 -221.433 6.89722 -109.063 81.9574 -312.869 139.754 1131.08 PRESSAVG: 46391000 33.452 -34.092 -65.9025 -34.092 -41.9091 41.3846 -65.9025 41.3846 -5.46736 GPRESSAVG: 46391000 31.2318 -36.4415 -65.4073 -32.7378 -42.3495 39.6146 -66.6358 44.0896 -5.25708 TIMING: 46391000 CPU: 71446.9, 0.00933463/step Wall: 71446.9, 0.00933464/step, 9.35797 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46391000 1901.7535 10502.1707 6950.3995 95.0087 -81521.2425 676.6260 0.0000 0.0000 24417.3168 -36977.9672 310.2984 -61395.2840 -36794.3195 310.0970 336.5531 354.9699 349770.1040 -4.6415 -5.4583 LDB: ============= START OF LOAD BALANCING ============== 71452.1 LDB: ============== END OF LOAD BALANCING =============== 71452.1 LDB: =============== DONE WITH MIGRATION ================ 71452.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71452.5 LDB: Largest compute 3083 load 0.043042 is 13.1% of average load 0.328283 LDB: Average compute 0.011215 is 3.4% of average load 0.328283 LDB: TIME 71452.5 LOAD: AVG 0.328283 MAX 0.35319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71452.5 LOAD: AVG 0.328283 MAX 0.35319 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71452.5 LOAD: AVG 0.328283 MAX 0.346027 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71452.5 LDB: =============== DONE WITH MIGRATION ================ 71452.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46391500 -76.8704 -391.787 -112.227 -391.787 427.277 238.369 -112.227 238.369 228.876 GPRESSURE: 46391500 -101.229 -385.56 -219.088 -270.576 364.775 172.028 -202.738 264.881 335.562 PRESSAVG: 46391500 35.7602 4.84443 -62.231 4.84443 -57.9801 17.4495 -62.231 17.4495 25.9331 GPRESSAVG: 46391500 33.5721 7.61443 -61.7963 3.26631 -59.2108 16.565 -63.3591 18.2513 26.3884 TIMING: 46391500 CPU: 71451.5, 0.0093233/step Wall: 71451.5, 0.0093233/step, 9.34532 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46391500 1937.2820 10455.2440 6913.0482 88.8268 -81593.1086 626.2009 0.0000 0.0000 24563.7192 -37008.7874 312.1589 -61572.5066 -36842.8489 311.4866 193.0941 199.7028 351098.9275 1.2377 0.2499 PRESSURE: 46392000 30.8229 -193.427 30.7842 -193.427 -292.564 440.159 30.7842 440.159 -13.0603 GPRESSURE: 46392000 31.2005 -193.118 33.7956 -394.012 -170.204 474.577 173.267 259.142 -44.317 PRESSAVG: 46392000 44.3723 -10.925 12.1896 -10.925 -46.8356 -3.42676 12.1896 -3.42676 26.828 GPRESSAVG: 46392000 44.6225 -12.4238 10.5427 -11.9262 -46.3407 -4.25571 15.0648 -6.42877 25.3298 TIMING: 46392000 CPU: 71456.2, 0.00930223/step Wall: 71456.2, 0.00930223/step, 9.3229 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46392000 1892.0499 10474.0169 6894.7361 91.0659 -81800.7046 782.1966 0.0000 0.0000 24432.5118 -37234.1274 310.4915 -61666.6391 -37051.4991 309.7573 -91.6004 -61.1068 349908.7761 8.1216 7.8705 PRESSURE: 46392500 -228.697 -51.3224 264.089 -51.3224 -350.169 50.3358 264.089 50.3358 -472.333 GPRESSURE: 46392500 -199.479 -71.328 125.999 69.8279 -282.886 265.495 347.185 35.0089 -489.347 PRESSAVG: 46392500 -41.1948 4.22383 18.043 4.22383 17.064 -39.5402 18.043 -39.5402 5.78474 GPRESSAVG: 46392500 -39.9803 3.55862 18.2085 4.18968 15.981 -39.579 18.0471 -38.2079 5.77191 TIMING: 46392500 CPU: 71460.8, 0.00922552/step Wall: 71460.8, 0.00922552/step, 9.24474 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46392500 1902.4019 10426.1442 6881.6427 91.0021 -81797.4875 748.0413 0.0000 0.0000 24526.5073 -37221.7480 311.6860 -61748.2554 -37043.6006 309.6926 -350.3996 -323.9040 350332.9472 -6.1153 -6.0758 LDB: ============= START OF LOAD BALANCING ============== 71467 LDB: ============== END OF LOAD BALANCING =============== 71467 LDB: =============== DONE WITH MIGRATION ================ 71467 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71467.3 LDB: Largest compute 454 load 0.045635 is 13.9% of average load 0.327426 LDB: Average compute 0.011209 is 3.4% of average load 0.327426 LDB: TIME 71467.3 LOAD: AVG 0.327426 MAX 0.350093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71467.3 LOAD: AVG 0.327426 MAX 0.350093 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71467.3 LOAD: AVG 0.327426 MAX 0.34516 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71467.3 LDB: =============== DONE WITH MIGRATION ================ 71467.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46393000 111.854 -266.918 -32.8359 -266.918 -56.9372 208.558 -32.8359 208.558 -455.375 GPRESSURE: 46393000 232.903 -246.611 1.77752 -155.72 -110.821 217.738 33.0302 41.3861 -376.073 PRESSAVG: 46393000 8.93948 -75.4595 1.49956 -75.4595 -31.9089 38.0423 1.49956 38.0423 22.4434 GPRESSAVG: 46393000 8.5987 -75.2626 2.17747 -75.8309 -34.2987 39.2147 2.02829 37.9545 22.7236 TIMING: 46393000 CPU: 71465.4, 0.00922424/step Wall: 71465.4, 0.00922424/step, 9.24218 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46393000 1945.6902 10371.1095 6891.4074 85.9902 -81586.4881 595.1863 0.0000 0.0000 24535.7005 -37161.4040 311.8029 -61697.1045 -36979.8048 310.2565 -133.4861 -84.6635 350724.3923 -0.1753 -0.9921 PRESSURE: 46393500 -220.033 256.487 29.3285 256.487 337.668 37.6589 29.3285 37.6589 190.646 GPRESSURE: 46393500 -209.764 349.956 -9.52126 128.186 328.567 -144.407 73.5752 88.2974 300.065 PRESSAVG: 46393500 12.0372 -0.571683 -30.2176 -0.571683 -23.9372 33.3459 -30.2176 33.3459 20.6934 GPRESSAVG: 46393500 11.0255 -1.4722 -29.1397 -1.00459 -22.6662 33.6345 -29.3286 35.3461 21.8029 TIMING: 46393500 CPU: 71470, 0.00921157/step Wall: 71470, 0.00921157/step, 9.2282 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46393500 1939.7507 10427.3420 6856.1809 91.5158 -81600.1339 587.6944 0.0000 0.0000 24387.7616 -37309.8883 309.9228 -61697.6499 -37128.3787 309.8656 102.7604 139.6227 349926.7609 2.9311 3.3874 PRESSURE: 46394000 232.987 150.819 -96.4905 150.819 -282.835 -186.699 -96.4905 -186.699 -258.392 GPRESSURE: 46394000 178.347 311.726 -100.306 62.5564 -309.431 -140.815 70.7171 -120.891 -87.8449 PRESSAVG: 46394000 45.9342 30.7868 -8.83954 30.7868 -97.7056 26.305 -8.83954 26.305 13.1587 GPRESSAVG: 46394000 44.3812 30.6822 -8.08096 31.8902 -98.86 25.2578 -8.71313 25.5435 14.9201 TIMING: 46394000 CPU: 71474.7, 0.00932797/step Wall: 71474.7, 0.00932797/step, 9.34352 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46394000 1866.2751 10504.9270 6859.6493 89.2297 -81342.4305 509.4119 0.0000 0.0000 24375.7498 -37137.1876 309.7702 -61512.9374 -36963.2485 309.3441 -102.7469 -72.9763 350010.2937 -12.8709 -13.1862 PRESSURE: 46394500 267.847 20.8084 44.0434 20.8084 369.586 111.747 44.0434 111.747 355.946 GPRESSURE: 46394500 426.31 -10.0814 -124.224 12.5861 224.941 -100.514 186.552 161.654 422.475 PRESSAVG: 46394500 35.1973 -3.04742 30.8603 -3.04742 -23.8251 16.1296 30.8603 16.1296 20.7469 GPRESSAVG: 46394500 35.6835 -1.88708 30.1886 -1.52528 -23.8224 16.1302 30.716 15.2495 19.2979 TIMING: 46394500 CPU: 71479.3, 0.009313/step Wall: 71479.3, 0.009313/step, 9.32723 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46394500 1886.0491 10445.4725 6892.4019 83.0322 -81633.8816 807.7711 0.0000 0.0000 24512.6799 -37006.4749 311.5103 -61519.1548 -36827.6461 309.6736 331.1265 357.9086 350088.9968 10.7064 10.3863 LDB: ============= START OF LOAD BALANCING ============== 71481.8 LDB: ============== END OF LOAD BALANCING =============== 71481.8 LDB: =============== DONE WITH MIGRATION ================ 71481.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71482.2 LDB: Largest compute 3083 load 0.043082 is 13.1% of average load 0.328547 LDB: Average compute 0.011193 is 3.4% of average load 0.328547 LDB: TIME 71482.2 LOAD: AVG 0.328547 MAX 0.361354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71482.2 LOAD: AVG 0.328547 MAX 0.361354 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71482.2 LOAD: AVG 0.328547 MAX 0.345982 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71482.2 LDB: =============== DONE WITH MIGRATION ================ 71482.2 Info: useSync: 1 useProxySync: 0 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 138.355 -22.8872 -18.9146 -22.8872 -221.077 42.2039 -18.9146 42.2039 -255.957 GPRESSURE: 46395000 77.0058 -222.881 46.9796 -32.7484 -137.996 65.9472 -26.0271 -65.2512 -266.684 PRESSAVG: 46395000 63.4147 -36.9099 0.115098 -36.9099 -35.1218 23.786 0.115098 23.786 -34.2991 GPRESSAVG: 46395000 63.606 -39.5539 -1.36475 -36.8402 -32.6692 23.7779 -0.796279 24.1903 -32.9643 TIMING: 46395000 CPU: 71484, 0.00939101/step Wall: 71484, 0.00939101/step, 9.40405 hours remaining, 3926.460938 MB of memory 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 1909.0068 10498.7306 6910.5942 81.6199 -81323.6335 425.5366 0.0000 0.0000 24399.4737 -37098.6718 310.0717 -61498.1454 -36927.7385 310.0096 -112.8929 -109.2248 349717.3812 -2.0020 -0.6758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46395000 PRESSURE: 46395500 -295.119 11.184 77.9866 11.184 -941.143 -46.0138 77.9866 -46.0138 -870.785 GPRESSURE: 46395500 -325.117 142.009 203.609 -40.9168 -780.609 -41.9287 -114.702 -2.93191 -875.778 PRESSAVG: 46395500 58.9806 6.97366 -25.3289 6.97366 -87.6128 -3.81693 -25.3289 -3.81693 -23.9844 GPRESSAVG: 46395500 60.1076 6.19107 -27.0882 7.07273 -89.731 -3.51339 -23.9316 -5.34824 -23.326 TIMING: 46395500 CPU: 71488.7, 0.00931158/step Wall: 71488.7, 0.00931157/step, 9.32321 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46395500 1897.0075 10458.4416 6878.5477 91.7414 -81194.4412 358.7977 0.0000 0.0000 24274.4135 -37235.4919 308.4824 -61509.9054 -37056.1464 310.0041 -702.3490 -660.5014 350399.8642 -17.5389 -17.6498 PRESSURE: 46396000 -98.3266 100.533 -163.894 100.533 -286.001 -118.402 -163.894 -118.402 -130.489 GPRESSURE: 46396000 -52.0224 -9.7962 -198.123 79.8603 -92.7029 -210.208 -145.629 -181.786 -277.936 PRESSAVG: 46396000 0.659289 -51.5609 -50.1374 -51.5609 -33.2437 34.9134 -50.1374 34.9134 -35.9551 GPRESSAVG: 46396000 -0.396713 -52.2229 -49.3049 -53.562 -33.5476 34.7946 -50.2602 35.5322 -35.3676 TIMING: 46396000 CPU: 71493.3, 0.00922692/step Wall: 71493.3, 0.00922693/step, 9.23718 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46396000 1961.1651 10510.9486 6871.5258 91.2052 -81578.1865 637.0325 0.0000 0.0000 24507.9957 -36998.3136 311.4508 -61506.3093 -36820.6335 311.6466 -171.6057 -140.8873 348927.7317 -22.8465 -23.1040 LDB: ============= START OF LOAD BALANCING ============== 71496.7 LDB: ============== END OF LOAD BALANCING =============== 71496.7 LDB: =============== DONE WITH MIGRATION ================ 71496.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71497.1 LDB: Largest compute 454 load 0.045321 is 13.8% of average load 0.328941 LDB: Average compute 0.011235 is 3.4% of average load 0.328941 LDB: TIME 71497.1 LOAD: AVG 0.328941 MAX 0.356623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71497.1 LOAD: AVG 0.328941 MAX 0.356623 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71497.1 LOAD: AVG 0.328941 MAX 0.346459 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71497.1 LDB: =============== DONE WITH MIGRATION ================ 71497.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46396500 -430.453 -96.2758 53.6353 -96.2758 -299.55 41.8791 53.6353 41.8791 -114.189 GPRESSURE: 46396500 -425.965 -65.8321 -26.8123 -238.046 -176.685 268.721 91.5173 108.97 -159.116 PRESSAVG: 46396500 -47.8366 -52.2281 -12.9984 -52.2281 -27.4972 9.88637 -12.9984 9.88637 4.34043 GPRESSAVG: 46396500 -46.6597 -50.9243 -15.2171 -52.2972 -27.1697 10.2482 -11.0316 10.9695 3.78474 TIMING: 46396500 CPU: 71498, 0.00929466/step Wall: 71498, 0.00929466/step, 9.30369 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46396500 1906.2673 10539.0703 6903.4758 89.4599 -81677.1792 629.3653 0.0000 0.0000 24624.9711 -36984.5695 312.9373 -61609.5406 -36801.7260 310.5963 -281.3974 -253.9219 349980.4522 -23.6645 -23.3482 PRESSURE: 46397000 -326.43 28.1974 -427.138 28.1974 -89.2665 -197.75 -427.138 -197.75 -334.092 GPRESSURE: 46397000 -236.865 64.6723 -139.586 28.6338 -95.1629 -212.421 -390.348 -118.004 -341.167 PRESSAVG: 46397000 51.7555 -26.9155 -19.376 -26.9155 -37.8576 -15.508 -19.376 -15.508 -6.60062 GPRESSAVG: 46397000 49.7712 -28.8747 -18.5311 -26.5029 -39.2348 -13.8368 -18.372 -15.8277 -8.71854 TIMING: 46397000 CPU: 71502.6, 0.00930138/step Wall: 71502.6, 0.00930138/step, 9.30914 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46397000 1964.6903 10429.8981 6875.7166 91.4666 -81147.7626 338.8418 0.0000 0.0000 24463.3539 -36983.7952 310.8835 -61447.1491 -36797.8714 310.2469 -249.9293 -224.3982 350035.8239 2.4324 0.6060 PRESSURE: 46397500 30.0361 -71.7921 47.9459 -71.7921 406.866 -62.4375 47.9459 -62.4375 483.839 GPRESSURE: 46397500 113.561 -21.3436 9.21784 129.636 371.369 -2.49951 153.177 105.638 450.387 PRESSAVG: 46397500 22.5194 -7.21229 26.959 -7.21229 -48.6589 -28.8163 26.959 -28.8163 28.0097 GPRESSAVG: 46397500 25.0854 -7.48399 26.8224 -6.64503 -48.5293 -28.6835 27.3912 -27.8937 26.568 TIMING: 46397500 CPU: 71507.3, 0.00929277/step Wall: 71507.3, 0.00929277/step, 9.29922 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46397500 1920.1053 10537.2478 6897.4677 86.2967 -81366.3315 456.2455 0.0000 0.0000 24308.5638 -37160.4047 308.9164 -61468.9685 -36985.4113 309.7623 306.9140 311.7726 349834.3435 0.6234 1.0414 LDB: ============= START OF LOAD BALANCING ============== 71511.6 LDB: ============== END OF LOAD BALANCING =============== 71511.6 LDB: =============== DONE WITH MIGRATION ================ 71511.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71512 LDB: Largest compute 3083 load 0.042819 is 13.0% of average load 0.329697 LDB: Average compute 0.011242 is 3.4% of average load 0.329697 LDB: TIME 71512 LOAD: AVG 0.329697 MAX 0.354973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71512 LOAD: AVG 0.329697 MAX 0.354973 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71512 LOAD: AVG 0.329697 MAX 0.347558 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71512 LDB: =============== DONE WITH MIGRATION ================ 71512 Info: useSync: 1 useProxySync: 0 PRESSURE: 46398000 107.394 82.2681 -31.802 82.2681 -320.402 -16.1019 -31.802 -16.1019 63.1337 GPRESSURE: 46398000 101.434 42.5133 3.52887 -149.095 -234.185 15.3208 -121.748 18.3184 77.7481 PRESSAVG: 46398000 33.2361 61.0018 -16.4462 61.0018 6.52755 67.8321 -16.4462 67.8321 -12.5258 GPRESSAVG: 46398000 32.917 63.491 -16.2558 61.7101 5.78511 68.0321 -17.9443 65.9543 -12.0576 TIMING: 46398000 CPU: 71511.9, 0.00931584/step Wall: 71511.9, 0.00931584/step, 9.32101 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46398000 1879.8323 10544.5189 7000.5778 114.7858 -81658.4183 591.6676 0.0000 0.0000 24496.9180 -37030.1180 311.3100 -61527.0359 -36847.1089 310.5775 -49.9581 -18.3342 349253.3702 9.0793 8.8815 PRESSURE: 46398500 -341.9 -120.375 195.643 -120.375 138.4 72.3395 195.643 72.3395 116.227 GPRESSURE: 46398500 -239.6 -323.221 165.234 -302.955 83.445 82.2336 322.522 130.363 135.843 PRESSAVG: 46398500 -45.0561 20.7127 15.7613 20.7127 28.2911 36.4762 15.7613 36.4762 21.8753 GPRESSAVG: 46398500 -44.8429 21.6989 16.0879 20.8207 26.9976 34.4153 15.7847 35.8973 20.8312 TIMING: 46398500 CPU: 71516.5, 0.00925411/step Wall: 71516.5, 0.0092541/step, 9.25796 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46398500 1860.3571 10515.6677 6961.6865 85.2374 -81311.6182 607.1258 0.0000 0.0000 24313.9452 -36967.5986 308.9848 -61281.5438 -36798.6120 310.3759 -29.0913 -6.7706 349984.2650 1.7034 0.9953 PRESSURE: 46399000 -235.454 70.1862 68.1385 70.1862 246.463 -224.111 68.1385 -224.111 88.1456 GPRESSURE: 46399000 -257.068 -101.509 88.8949 80.4598 179.698 -71.2681 225.633 -194.234 213.356 PRESSAVG: 46399000 32.8522 -44.2845 22.5049 -44.2845 4.03831 11.124 22.5049 11.124 4.58147 GPRESSAVG: 46399000 33.6941 -42.5746 22.4116 -42.8664 3.29463 10.7731 22.7302 14.2321 5.67574 TIMING: 46399000 CPU: 71521.2, 0.00923079/step Wall: 71521.2, 0.00923079/step, 9.23336 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46399000 1877.3613 10382.9364 6934.3956 97.1320 -81367.6799 700.7659 0.0000 0.0000 24337.1499 -37037.9389 309.2797 -61375.0888 -36860.4554 310.3962 33.0515 45.3285 350434.0869 13.8240 14.2215 LDB: ============= START OF LOAD BALANCING ============== 71526.4 LDB: ============== END OF LOAD BALANCING =============== 71526.4 LDB: =============== DONE WITH MIGRATION ================ 71526.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71526.8 LDB: Largest compute 1316 load 0.046518 is 14.2% of average load 0.328537 LDB: Average compute 0.011216 is 3.4% of average load 0.328537 LDB: TIME 71526.8 LOAD: AVG 0.328537 MAX 0.355287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71526.8 LOAD: AVG 0.328537 MAX 0.355287 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71526.8 LOAD: AVG 0.328537 MAX 0.346393 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71526.8 LDB: =============== DONE WITH MIGRATION ================ 71526.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46399500 10.1012 -425.595 -178.501 -425.595 916.543 -54.1251 -178.501 -54.1251 485.807 GPRESSURE: 46399500 44.318 -258.521 -220.67 -176.27 827.552 -64.7892 -181.672 -52.0465 501.802 PRESSAVG: 46399500 -6.06945 -21.5776 -27.4157 -21.5776 8.55278 52.3273 -27.4157 52.3273 -0.296605 GPRESSAVG: 46399500 -5.07724 -22.3775 -27.9113 -19.9195 8.89408 51.8964 -27.201 49.7091 1.54096 TIMING: 46399500 CPU: 71525.8, 0.00931725/step Wall: 71525.8, 0.00931724/step, 9.31854 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46399500 1831.8394 10430.6011 6893.9514 80.1745 -81248.5553 563.4198 0.0000 0.0000 24356.0206 -37092.5485 309.5195 -61448.5691 -36914.5765 309.5663 470.8170 457.8908 349154.9113 0.7289 1.7859 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 -592.623 -222.745 181.177 -222.745 80.4874 271.17 181.177 271.17 -124.085 GPRESSURE: 46400000 -513.672 -142.578 120.953 -263.623 37.47 268.208 187.802 297.945 -100.302 PRESSAVG: 46400000 22.6542 -96.5593 -13.7529 -96.5593 -45.0799 -32.8978 -13.7529 -32.8978 10.4827 GPRESSAVG: 46400000 23.684 -96.0688 -12.3067 -96.6631 -43.1846 -33.1126 -15.2024 -33.4409 9.32502 TIMING: 46400000 CPU: 71530.5, 0.00930911/step Wall: 71530.5, 0.00930911/step, 9.30911 hours remaining, 3926.460938 MB of memory 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 1893.2991 10294.4248 6972.7712 76.4111 -81201.5261 387.6948 0.0000 0.0000 24320.1086 -37256.8165 309.0631 -61576.9251 -37074.9164 308.9938 -212.0734 -192.1680 350017.1516 -3.9810 -3.3919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46400000 PRESSURE: 46400500 -445.078 -184.072 374.528 -184.072 -541.589 -2.90504 374.528 -2.90504 -255.69 GPRESSURE: 46400500 -427.481 -268.189 427.181 -286.219 -457.113 -1.99292 300.362 -112.083 -264.947 PRESSAVG: 46400500 109.51 -91.673 -8.0619 -91.673 -111.292 -28.4488 -8.0619 -28.4488 -18.0958 GPRESSAVG: 46400500 108.837 -89.7616 -8.83348 -92.0727 -111.967 -27.7871 -7.57237 -30.7931 -17.5875 TIMING: 46400500 CPU: 71535.1, 0.00929728/step Wall: 71535.1, 0.00929728/step, 9.29599 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46400500 1876.5680 10396.1741 6905.6023 93.4967 -81279.1213 481.8016 0.0000 0.0000 24355.3906 -37170.0879 309.5115 -61525.4785 -36994.8274 309.4021 -414.1190 -383.1803 351261.3203 -6.6258 -6.9056 LDB: ============= START OF LOAD BALANCING ============== 71541.3 LDB: ============== END OF LOAD BALANCING =============== 71541.3 LDB: =============== DONE WITH MIGRATION ================ 71541.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71541.7 LDB: Largest compute 3083 load 0.043294 is 13.2% of average load 0.327993 LDB: Average compute 0.011193 is 3.4% of average load 0.327993 LDB: TIME 71541.7 LOAD: AVG 0.327993 MAX 0.358868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71541.7 LOAD: AVG 0.327993 MAX 0.358868 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71541.7 LOAD: AVG 0.327993 MAX 0.345745 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71541.7 LDB: =============== DONE WITH MIGRATION ================ 71541.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46401000 314.065 -206.265 -52.8033 -206.265 -340.164 -120.698 -52.8033 -120.698 -171.139 GPRESSURE: 46401000 208.027 -152.954 -112.744 -278.212 -138.837 -230.882 65.8591 -113.153 -210.273 PRESSAVG: 46401000 43.7109 -64.918 3.01238 -64.918 -83.9578 -12.1344 3.01238 -12.1344 -17.8333 GPRESSAVG: 46401000 42.6236 -65.4521 5.55056 -66.1518 -82.9277 -14.1342 3.49861 -11.2881 -18.4764 TIMING: 46401000 CPU: 71539.8, 0.00935789/step Wall: 71539.8, 0.00935789/step, 9.35529 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46401000 1877.9209 10542.4022 6895.2984 79.1513 -81156.3231 649.4236 0.0000 0.0000 24508.6538 -36603.4728 311.4592 -61112.1267 -36423.2809 310.1425 -65.7460 -47.0274 351970.5879 -19.3600 -19.5935 PRESSURE: 46401500 310.301 -86.1508 270.634 -86.1508 -360.546 79.3669 270.634 79.3669 459.748 GPRESSURE: 46401500 410.78 -128.881 274.205 -24.7821 -399.795 18.4668 164.763 -38.3884 404.679 PRESSAVG: 46401500 17.689 -25.0031 7.37859 -25.0031 -31.6074 -11.6446 7.37859 -11.6446 -11.4317 GPRESSAVG: 46401500 19.0432 -24.3346 7.34649 -22.1621 -31.3854 -12.4273 5.01539 -11.8542 -13.4286 TIMING: 46401500 CPU: 71544.4, 0.00922085/step Wall: 71544.4, 0.00922085/step, 9.217 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46401500 1899.4900 10463.4384 6929.2038 85.1711 -81465.2679 784.5237 0.0000 0.0000 24549.8874 -36753.5534 311.9832 -61303.4408 -36572.3091 311.5913 136.5011 138.5547 350078.0618 -8.4500 -8.5903 PRESSURE: 46402000 501.232 -63.9342 -35.4079 -63.9342 12.1241 9.65152 -35.4079 9.65152 -234.293 GPRESSURE: 46402000 378.234 40.1055 64.7364 -181.576 46.4996 -241.952 -67.9327 178.838 -90.1389 PRESSAVG: 46402000 22.8932 -35.9714 8.81121 -35.9714 -39.0186 24.5863 8.81121 24.5863 0.39084 GPRESSAVG: 46402000 22.3165 -36.183 9.59454 -36.6714 -38.2663 24.585 11.1244 23.3665 0.604603 TIMING: 46402000 CPU: 71549, 0.00922217/step Wall: 71549, 0.00922217/step, 9.21705 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46402000 1931.2241 10453.9263 6949.4217 86.3777 -81562.3036 665.8667 0.0000 0.0000 24540.8116 -36934.6756 311.8678 -61475.4872 -36758.3602 311.1116 93.0210 111.5315 350665.7485 -5.2448 -5.1151 PRESSURE: 46402500 -527.402 -113.43 378.838 -113.43 -503.005 187.933 378.838 187.933 8.28351 GPRESSURE: 46402500 -529.119 -151.34 400.356 -277.157 -424.399 126.824 167.046 64.1729 -14.9974 PRESSAVG: 46402500 32.7462 -42.872 13.7381 -42.872 18.6718 13.5048 13.7381 13.5048 -19.0028 GPRESSAVG: 46402500 30.9805 -42.5537 13.3105 -41.7697 20.4931 14.3304 13.3542 13.4407 -18.6239 TIMING: 46402500 CPU: 71553.6, 0.0092592/step Wall: 71553.6, 0.0092592/step, 9.25277 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46402500 1865.2466 10574.4708 6862.3102 88.2739 -81173.4179 332.4142 0.0000 0.0000 24377.0131 -37073.6890 309.7863 -61450.7021 -36884.8356 310.6427 -340.7081 -322.8384 350461.0631 10.8051 10.9499 LDB: ============= START OF LOAD BALANCING ============== 71556.1 LDB: ============== END OF LOAD BALANCING =============== 71556.1 LDB: =============== DONE WITH MIGRATION ================ 71556.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71556.5 LDB: Largest compute 3316 load 0.044635 is 13.5% of average load 0.329597 LDB: Average compute 0.011245 is 3.4% of average load 0.329597 LDB: TIME 71556.5 LOAD: AVG 0.329597 MAX 0.354623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71556.5 LOAD: AVG 0.329597 MAX 0.354623 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71556.5 LOAD: AVG 0.329597 MAX 0.34727 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71556.5 LDB: =============== DONE WITH MIGRATION ================ 71556.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46403000 52.9264 235.044 -95.2226 235.044 -328.464 -8.36025 -95.2226 -8.36025 316.478 GPRESSURE: 46403000 -62.5985 220.626 -120.567 317.093 -249.36 70.2176 -48.9723 -133.538 367.751 PRESSAVG: 46403000 -9.40455 -10.3411 68.5883 -10.3411 -17.978 -5.04473 68.5883 -5.04473 -0.315191 GPRESSAVG: 46403000 -9.09398 -11.0697 70.8938 -12.6036 -18.6241 -5.42899 70.0118 -5.28536 0.322532 TIMING: 46403000 CPU: 71558.3, 0.00930492/step Wall: 71558.3, 0.00930492/step, 9.29717 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46403000 1842.1491 10493.0161 6909.5877 89.7254 -81139.8847 280.2228 0.0000 0.0000 24435.5558 -37089.6276 310.5302 -61525.1834 -36906.9233 310.3626 13.6469 18.5973 349963.0241 -9.2326 -9.1319 PRESSURE: 46403500 817.88 14.7754 47.8283 14.7754 233.665 48.9768 47.8283 48.9768 848.112 GPRESSURE: 46403500 920.207 46.7999 -86.7548 89.0673 255.877 174.226 136.832 75.7903 834.981 PRESSAVG: 46403500 68.0193 -5.58363 54.6112 -5.58363 -43.5081 42.7445 54.6112 42.7445 31.5518 GPRESSAVG: 46403500 69.0487 -6.1623 54.4554 -4.53113 -42.7578 43.6257 54.8288 44.6951 30.5226 TIMING: 46403500 CPU: 71562.9, 0.00924101/step Wall: 71562.9, 0.009241/step, 9.23202 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46403500 1851.4499 10462.3451 6886.4527 85.2994 -81512.2489 714.0059 0.0000 0.0000 24596.3958 -36916.3001 312.5742 -61512.6959 -36748.5327 310.3251 633.2187 670.3549 349145.4687 18.6876 18.9378 PRESSURE: 46404000 -222.111 -202.089 -537.229 -202.089 143.066 -67.6779 -537.229 -67.6779 314.977 GPRESSURE: 46404000 -275.015 -195.574 -441.217 -277.676 112.218 -85.9888 -666.221 -167.924 455.769 PRESSAVG: 46404000 68.7745 -36.7004 46.6083 -36.7004 10.7035 45.8552 46.6083 45.8552 10.7091 GPRESSAVG: 46404000 66.3623 -36.8273 48.2107 -38.5436 11.2747 46.4795 43.8628 46.4018 12.002 TIMING: 46404000 CPU: 71567.5, 0.00923877/step Wall: 71567.5, 0.00923877/step, 9.2285 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46404000 1959.5116 10381.8476 6923.2169 89.7952 -81365.5274 481.2855 0.0000 0.0000 24435.4178 -37094.4529 310.5285 -61529.8707 -36912.1526 311.5392 78.6441 97.6574 349513.4069 30.0624 29.8797 LDB: ============= START OF LOAD BALANCING ============== 71570.9 LDB: ============== END OF LOAD BALANCING =============== 71570.9 LDB: =============== DONE WITH MIGRATION ================ 71570.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71571.3 LDB: Largest compute 454 load 0.044194 is 13.4% of average load 0.329173 LDB: Average compute 0.011244 is 3.4% of average load 0.329173 LDB: TIME 71571.3 LOAD: AVG 0.329173 MAX 0.358666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71571.3 LOAD: AVG 0.329173 MAX 0.358666 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71571.3 LOAD: AVG 0.329173 MAX 0.346185 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71571.3 LDB: =============== DONE WITH MIGRATION ================ 71571.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46404500 3.03117 -41.5165 19.185 -41.5165 379.713 36.9454 19.185 36.9454 421.571 GPRESSURE: 46404500 77.0525 43.8952 -106.412 -11.6473 440.461 35.7445 77.5606 171.147 373.018 PRESSAVG: 46404500 31.6039 -38.3042 11.4811 -38.3042 -20.8721 74.3209 11.4811 74.3209 -1.74555 GPRESSAVG: 46404500 30.8481 -37.4083 11.9018 -38.8886 -20.2707 72.7966 12.4736 74.061 -2.37959 TIMING: 46404500 CPU: 71572.2, 0.00929148/step Wall: 71572.2, 0.00929148/step, 9.27986 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46404500 1907.0060 10401.2956 6916.6118 82.9891 -81392.7358 773.1922 0.0000 0.0000 24526.6775 -36784.9636 311.6882 -61311.6411 -36606.8901 311.2243 268.1051 296.8439 350658.9371 2.9954 2.7326 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 -414.319 168.87 -8.97811 168.87 -567.381 10.627 -8.97811 10.627 -45.3956 GPRESSURE: 46405000 -323.423 292.367 -70.6669 207.544 -648.866 80.7605 -14.1185 72.6827 22.0277 PRESSAVG: 46405000 17.0743 -109.318 10.5701 -109.318 -27.91 31.8411 10.5701 31.8411 19.1276 GPRESSAVG: 46405000 18.0925 -109.119 9.4186 -108.58 -28.9677 31.6083 10.4645 31.8025 19.1819 TIMING: 46405000 CPU: 71576.8, 0.00925565/step Wall: 71576.8, 0.00925565/step, 9.24279 hours remaining, 3926.460938 MB of memory 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 1984.8321 10464.1722 6873.4429 80.7999 -81491.2851 657.3818 0.0000 0.0000 24345.8195 -37084.8366 309.3898 -61430.6562 -36909.1431 310.7194 -342.3652 -316.7537 349636.7971 2.7640 2.7689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46405000 PRESSURE: 46405500 623.114 -508.473 52.7571 -508.473 225.529 161.054 52.7571 161.054 -188.63 GPRESSURE: 46405500 541.614 -595.579 -9.40883 -445.618 359.797 215.727 -27.0948 -133.248 -192.125 PRESSAVG: 46405500 7.3133 -68.0321 8.4497 -68.0321 -5.1592 -19.8375 8.4497 -19.8375 -2.80683 GPRESSAVG: 46405500 6.1528 -68.1705 9.07509 -66.1958 -3.46165 -19.5294 7.86578 -21.8625 -3.41505 TIMING: 46405500 CPU: 71581.5, 0.00941549/step Wall: 71581.5, 0.00941549/step, 9.40111 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46405500 1938.9579 10445.3603 6966.7298 100.7455 -81470.3970 526.5859 0.0000 0.0000 24688.8942 -36803.1234 313.7497 -61492.0175 -36622.2221 310.3338 220.0046 236.4287 349140.8080 -0.2176 -0.2413 LDB: ============= START OF LOAD BALANCING ============== 71585.8 LDB: ============== END OF LOAD BALANCING =============== 71585.8 LDB: =============== DONE WITH MIGRATION ================ 71585.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71586.2 LDB: Largest compute 3083 load 0.044507 is 13.5% of average load 0.328691 LDB: Average compute 0.011201 is 3.4% of average load 0.328691 LDB: TIME 71586.2 LOAD: AVG 0.328691 MAX 0.349823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71586.2 LOAD: AVG 0.328691 MAX 0.349823 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71586.2 LOAD: AVG 0.328691 MAX 0.346129 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71586.2 LDB: =============== DONE WITH MIGRATION ================ 71586.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46406000 -116.901 128.445 -142.096 128.445 152.544 173.024 -142.096 173.024 -100.709 GPRESSURE: 46406000 -46.6633 23.9241 -142.3 60.2157 179.633 91.7445 -14.891 138.462 -136.248 PRESSAVG: 46406000 -39.4331 -17.5709 44.0369 -17.5709 33.0551 -27.1265 44.0369 -27.1265 13.1589 GPRESSAVG: 46406000 -38.7025 -19.5509 42.8239 -16.8077 33.0205 -28.7943 41.9334 -25.6696 13.6995 TIMING: 46406000 CPU: 71586.2, 0.00925867/step Wall: 71586.2, 0.00925867/step, 9.24324 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46406000 1951.8699 10494.4429 6922.1538 93.7371 -81447.0080 650.6694 0.0000 0.0000 24273.0565 -37061.0783 308.4652 -61334.1348 -36890.9271 310.4225 -21.6886 -1.0929 350621.3867 2.2603 2.6725 PRESSURE: 46406500 -491.638 193.344 -388.496 193.344 -459.151 -9.85978 -388.496 -9.85978 -39.8032 GPRESSURE: 46406500 -204.15 114.131 -228.97 -4.43736 -563.632 -217.025 -332.925 38.4526 -144.197 PRESSAVG: 46406500 31.8641 12.8915 30.5747 12.8915 -37.2603 -29.7049 30.5747 -29.7049 -11.9691 GPRESSAVG: 46406500 31.8658 13.5339 30.8837 11.8528 -36.545 -29.0842 33.4768 -29.0052 -12.5628 TIMING: 46406500 CPU: 71590.8, 0.0093144/step Wall: 71590.8, 0.0093144/step, 9.29758 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46406500 1900.4762 10457.8471 6913.7626 69.7436 -81354.6385 442.6459 0.0000 0.0000 24444.3979 -37125.7651 310.6426 -61570.1630 -36945.0726 309.6199 -330.1974 -303.9932 351141.9159 -5.7884 -5.7474 PRESSURE: 46407000 587.818 79.4706 109.137 79.4706 381.489 -243.296 109.137 -243.296 -216.127 GPRESSURE: 46407000 627.827 -48.7732 33.8729 10.1944 443.733 -195.226 -36.9451 48.7182 -298.063 PRESSAVG: 46407000 14.3182 -21.7183 42.4818 -21.7183 -59.7612 15.3898 42.4818 15.3898 3.43986 GPRESSAVG: 46407000 14.3293 -23.6034 43.0873 -20.4519 -58.7353 16.1695 40.6992 16.8688 4.25196 TIMING: 46407000 CPU: 71595.5, 0.00929311/step Wall: 71595.5, 0.00929311/step, 9.27504 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46407000 1942.7587 10373.5885 6889.9321 83.5688 -81683.0612 662.0100 0.0000 0.0000 24232.8651 -37498.3380 307.9544 -61731.2031 -37325.5369 308.9335 251.0599 257.8321 349585.3190 -14.0010 -13.3847 LDB: ============= START OF LOAD BALANCING ============== 71600.7 LDB: ============== END OF LOAD BALANCING =============== 71600.7 LDB: =============== DONE WITH MIGRATION ================ 71600.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71601.1 LDB: Largest compute 3084 load 0.045940 is 13.9% of average load 0.330345 LDB: Average compute 0.011267 is 3.4% of average load 0.330345 LDB: TIME 71601.1 LOAD: AVG 0.330345 MAX 0.350395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71601.1 LOAD: AVG 0.330345 MAX 0.350395 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71601.1 LOAD: AVG 0.330345 MAX 0.348302 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71601.1 LDB: =============== DONE WITH MIGRATION ================ 71601.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46407500 126.254 -13.1626 -122.324 -13.1626 103.355 -410.292 -122.324 -410.292 91.9067 GPRESSURE: 46407500 262.265 118.573 -29.4242 -15.3664 29.9008 -377.127 -27.9913 -182.535 94.024 PRESSAVG: 46407500 34.6863 -30.2512 74.3837 -30.2512 -62.6674 99.1121 74.3837 99.1121 10.1078 GPRESSAVG: 46407500 35.6459 -29.4237 72.8223 -32.2907 -63.7848 97.9031 74.1386 99.2062 11.6428 TIMING: 46407500 CPU: 71600.1, 0.00929556/step Wall: 71600.1, 0.00929557/step, 9.2762 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46407500 1944.3041 10427.0877 6864.7963 95.8999 -81498.3175 556.1422 0.0000 0.0000 24521.3128 -37088.7744 311.6200 -61610.0872 -36894.3780 309.0456 107.1718 128.7299 348953.8414 -5.9578 -5.4987 PRESSURE: 46408000 -137.794 614.73 -429.814 614.73 -618.621 275.734 -429.814 275.734 324.085 GPRESSURE: 46408000 9.55393 431.429 -414.047 468.507 -501.037 341.79 -256.538 397.786 122.009 PRESSAVG: 46408000 84.0071 -28.7722 -13.086 -28.7722 -21.6962 -1.76564 -13.086 -1.76564 15.933 GPRESSAVG: 46408000 84.2051 -30.0687 -14.1024 -30.6925 -22.1202 -0.148165 -12.0977 -0.942113 14.7411 TIMING: 46408000 CPU: 71604.8, 0.00930362/step Wall: 71604.8, 0.00930362/step, 9.28294 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46408000 1912.2316 10508.5684 6884.9069 105.5014 -81122.8703 469.6832 0.0000 0.0000 24335.0538 -36906.9248 309.2530 -61241.9787 -36730.4365 310.3542 -144.1101 -123.1579 350841.3589 26.0813 25.6087 PRESSURE: 46408500 131.653 -58.9945 107.552 -58.9945 -509.654 104.007 107.552 104.007 175.514 GPRESSURE: 46408500 191.615 51.9633 86.1992 -35.643 -472.604 139.886 -32.7514 149.634 201.442 PRESSAVG: 46408500 14.5718 6.57817 -13.9844 6.57817 -32.7484 34.0676 -13.9844 34.0676 10.2646 GPRESSAVG: 46408500 15.9943 6.26981 -12.0596 7.84208 -33.1822 34.9096 -15.2371 33.2108 7.06324 TIMING: 46408500 CPU: 71609.4, 0.00934518/step Wall: 71609.4, 0.00934518/step, 9.32312 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46408500 1885.7572 10384.1937 6876.7323 98.3942 -81604.8390 807.5863 0.0000 0.0000 24449.4284 -37102.7468 310.7065 -61552.1752 -36925.5997 310.6241 -67.4960 -26.5155 350968.9825 -2.6374 -3.3749 LDB: ============= START OF LOAD BALANCING ============== 71615.6 LDB: ============== END OF LOAD BALANCING =============== 71615.6 LDB: =============== DONE WITH MIGRATION ================ 71615.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71616 LDB: Largest compute 3083 load 0.044071 is 13.4% of average load 0.328520 LDB: Average compute 0.011258 is 3.4% of average load 0.328520 LDB: TIME 71616 LOAD: AVG 0.32852 MAX 0.353273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71616 LOAD: AVG 0.32852 MAX 0.353273 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71616 LOAD: AVG 0.32852 MAX 0.346354 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71616 LDB: =============== DONE WITH MIGRATION ================ 71616 Info: useSync: 1 useProxySync: 0 PRESSURE: 46409000 -163.145 36.4432 40.0809 36.4432 77.8972 160.808 40.0809 160.808 -205.308 GPRESSURE: 46409000 -71.8303 307.661 -69.5005 -220.951 -34.5908 159.692 225.801 186.49 -40.8329 PRESSAVG: 46409000 69.3483 -59.5419 -17.8898 -59.5419 -68.9623 1.83885 -17.8898 1.83885 19.6669 GPRESSAVG: 46409000 69.1611 -57.7706 -18.2768 -61.6642 -68.6731 1.53821 -16.1387 0.826681 20.7995 TIMING: 46409000 CPU: 71614.1, 0.00934242/step Wall: 71614.1, 0.00934242/step, 9.31907 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46409000 1855.4651 10437.6632 6849.3308 83.9404 -81232.1805 600.0045 0.0000 0.0000 24460.3445 -36945.4320 310.8452 -61405.7766 -36768.8901 310.6780 -96.8520 -49.0847 350428.6125 6.6843 7.0958 PRESSURE: 46409500 221.008 -49.3807 -25.9082 -49.3807 150.744 317.534 -25.9082 317.534 -83.6387 GPRESSURE: 46409500 364.518 -34.1458 -160.766 16.5561 175.535 216.096 5.9779 227.705 -107.909 PRESSAVG: 46409500 36.9659 -12.0456 27.8195 -12.0456 -75.5991 45.8588 27.8195 45.8588 7.47865 GPRESSAVG: 46409500 38.0813 -12.4979 28.7908 -10.3967 -76.9524 46.8074 27.289 45.9994 6.19355 TIMING: 46409500 CPU: 71618.7, 0.00926026/step Wall: 71618.7, 0.00926026/step, 9.23582 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46409500 1886.4448 10540.8601 6872.3828 81.7831 -81197.1635 443.5144 0.0000 0.0000 24584.7280 -36787.4503 312.4259 -61372.1782 -36605.5904 310.6005 96.0379 144.0482 350470.5487 -10.3849 -10.8925 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 -287.733 113.095 -55.0674 113.095 209.718 -177.618 -55.0674 -177.618 364.44 GPRESSURE: 46410000 -166.1 178.054 -135.327 153.217 192.51 -139.83 5.0249 -155.345 365.132 PRESSAVG: 46410000 74.3072 -11.6873 -25.0851 -11.6873 -66.7598 49.4023 -25.0851 49.4023 -13.8165 GPRESSAVG: 46410000 74.2227 -12.4915 -26.0442 -13.2024 -67.6226 49.4998 -26.8909 51.2416 -12.9961 TIMING: 46410000 CPU: 71623.4, 0.00931794/step Wall: 71623.4, 0.00931794/step, 9.29206 hours remaining, 3926.460938 MB of memory 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 1888.0320 10510.5662 6903.2619 86.2330 -81352.0915 644.0976 0.0000 0.0000 24551.1443 -36768.7565 311.9991 -61319.9007 -36589.0688 311.6038 95.4749 130.5141 350529.3608 -2.0897 -2.1320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46410000 PRESSURE: 46410500 50.3334 -291.049 146.962 -291.049 -404.733 -106.551 146.962 -106.551 -123.634 GPRESSURE: 46410500 -0.771715 -351.059 210.24 -95.1156 -343.2 -183.295 182.304 -96.2987 -60.0121 PRESSAVG: 46410500 19.3953 33.7066 27.7149 33.7066 -50.548 68.3845 27.7149 68.3845 -2.64778 GPRESSAVG: 46410500 19.6028 33.0685 29.5515 32.5817 -49.4044 68.1613 29.4955 67.1974 -3.62193 TIMING: 46410500 CPU: 71628, 0.00925503/step Wall: 71628, 0.00925503/step, 9.22804 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46410500 1931.0136 10400.1251 6905.2876 88.7894 -81410.9073 657.3933 0.0000 0.0000 24364.8216 -37063.4766 309.6313 -61428.2982 -36890.6518 310.7099 -159.3447 -134.6611 350342.5180 -11.2668 -11.1412 LDB: ============= START OF LOAD BALANCING ============== 71630.5 LDB: ============== END OF LOAD BALANCING =============== 71630.5 LDB: =============== DONE WITH MIGRATION ================ 71630.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71630.8 LDB: Largest compute 3084 load 0.042375 is 12.9% of average load 0.329604 LDB: Average compute 0.011250 is 3.4% of average load 0.329604 LDB: TIME 71630.9 LOAD: AVG 0.329604 MAX 0.355764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71630.9 LOAD: AVG 0.329604 MAX 0.355764 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71630.9 LOAD: AVG 0.329604 MAX 0.347358 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71630.9 LDB: =============== DONE WITH MIGRATION ================ 71630.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46411000 92.5369 -26.4193 -109.596 -26.4193 -235.706 -141.12 -109.596 -141.12 674.407 GPRESSURE: 46411000 88.4829 -120.398 -28.0613 -106.845 -203.493 -132.361 -85.2479 -254.803 643.334 PRESSAVG: 46411000 115.533 32.944 44.3778 32.944 -93.0751 30.9901 44.3778 30.9901 6.36638 GPRESSAVG: 46411000 114.739 31.9926 44.7939 32.6004 -92.2741 30.2716 44.1077 30.9959 8.69588 TIMING: 46411000 CPU: 71632.6, 0.00926549/step Wall: 71632.6, 0.00926549/step, 9.23718 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46411000 1955.2195 10524.8004 6866.4934 93.1418 -81589.1725 694.1073 0.0000 0.0000 24351.4467 -37103.9634 309.4614 -61455.4101 -36932.8061 310.4930 177.0795 176.1078 349547.7100 9.6080 10.3869 PRESSURE: 46411500 -369.079 307.653 57.3721 307.653 316.908 55.7237 57.3721 55.7237 120.23 GPRESSURE: 46411500 -267.744 259.137 107.109 60.8628 269.99 26.2801 -105.179 236.618 149.325 PRESSAVG: 46411500 44.7871 -56.9628 3.25541 -56.9628 -77.7042 -8.00997 3.25541 -8.00997 -25.6874 GPRESSAVG: 46411500 44.3762 -57.6714 3.85004 -56.9114 -77.0385 -7.75662 -0.0666021 -7.86795 -28.2095 TIMING: 46411500 CPU: 71637.3, 0.0092536/step Wall: 71637.3, 0.0092536/step, 9.22404 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46411500 1912.7232 10414.8806 6883.1691 88.9145 -81299.0225 441.9579 0.0000 0.0000 24346.2743 -37211.1029 309.3956 -61557.3772 -37029.8549 310.2464 22.6863 50.5237 350053.4587 -19.5348 -20.2906 PRESSURE: 46412000 593.754 163.486 -126.021 163.486 238.067 -128.912 -126.021 -128.912 919.062 GPRESSURE: 46412000 657.018 24.0729 -44.2211 176.751 374.024 -96.9189 51.3941 -171.654 779.541 PRESSAVG: 46412000 101.303 6.80881 47.7955 6.80881 -86.6378 23.6141 47.7955 23.6141 -5.81066 GPRESSAVG: 46412000 102.558 8.06563 47.7175 8.12664 -85.9086 25.0712 46.5564 21.9481 -5.70408 TIMING: 46412000 CPU: 71641.9, 0.00926679/step Wall: 71641.9, 0.00926679/step, 9.2359 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46412000 1931.6791 10498.5259 6845.2605 97.0142 -81611.3374 743.0810 0.0000 0.0000 24364.2142 -37131.5625 309.6236 -61495.7767 -36956.3781 309.1844 583.6278 603.5278 349353.4244 2.9514 3.6483 LDB: ============= START OF LOAD BALANCING ============== 71645.3 LDB: ============== END OF LOAD BALANCING =============== 71645.3 LDB: =============== DONE WITH MIGRATION ================ 71645.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71645.7 LDB: Largest compute 238 load 0.042822 is 13.0% of average load 0.329111 LDB: Average compute 0.011229 is 3.4% of average load 0.329111 LDB: TIME 71645.7 LOAD: AVG 0.329111 MAX 0.355653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71645.7 LOAD: AVG 0.329111 MAX 0.355653 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71645.7 LOAD: AVG 0.329111 MAX 0.346923 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71645.7 LDB: =============== DONE WITH MIGRATION ================ 71645.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46412500 -204.53 33.1511 517.272 33.1511 -197.724 -127.966 517.272 -127.966 -371.255 GPRESSURE: 46412500 -106.632 -67.5006 457.684 130.838 -279.017 -215.884 462.971 46.1795 -263.395 PRESSAVG: 46412500 70.3401 -12.483 17.7166 -12.483 -87.9133 -3.66306 17.7166 -3.66306 -2.03581 GPRESSAVG: 46412500 69.2245 -11.0753 18.3851 -12.113 -87.2982 -5.21188 17.529 -4.03853 -2.01152 TIMING: 46412500 CPU: 71646.5, 0.00924561/step Wall: 71646.5, 0.00924561/step, 9.21351 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46412500 1857.0508 10434.4222 6888.6309 87.5900 -81417.9894 738.0432 0.0000 0.0000 24262.0598 -37150.1925 308.3254 -61412.2523 -36972.4418 310.4606 -257.8366 -216.3481 350416.1658 -6.5363 -6.6951 PRESSURE: 46413000 2.20196 230.657 -255.065 230.657 -777.869 195.85 -255.065 195.85 -420.896 GPRESSURE: 46413000 -164.417 305.811 -64.0353 317.467 -641.12 194.185 -228.795 269.29 -294.236 PRESSAVG: 46413000 23.4038 -21.8033 42.047 -21.8033 -54.8817 28.0446 42.047 28.0446 33.6787 GPRESSAVG: 46413000 21.8244 -21.5378 41.0789 -21.1381 -55.164 27.0267 43.0423 25.4365 34.2602 TIMING: 46413000 CPU: 71651.1, 0.00920926/step Wall: 71651.1, 0.00920926/step, 9.176 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46413000 1924.7504 10360.3246 6887.3822 101.6081 -81285.9963 635.1967 0.0000 0.0000 24352.4007 -37024.3335 309.4735 -61376.7341 -36847.5366 310.1685 -398.8545 -366.5909 350024.4171 0.7336 0.3069 PRESSURE: 46413500 -13.1286 -62.247 -115.377 -62.247 -752.141 243.834 -115.377 243.834 165.004 GPRESSURE: 46413500 57.8523 -163.511 -37.8024 -230.093 -664.213 159.878 -145.668 95.3254 131.913 PRESSAVG: 46413500 62.8369 8.56502 -17.4256 8.56502 -63.0734 -14.2178 -17.4256 -14.2178 -9.10168 GPRESSAVG: 46413500 62.791 8.15286 -18.5743 7.88489 -63.2004 -14.0387 -15.3587 -13.7863 -9.02066 TIMING: 46413500 CPU: 71655.8, 0.00927144/step Wall: 71655.8, 0.00927144/step, 9.23667 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46413500 1894.2835 10282.5686 6849.9275 91.5512 -81279.7092 496.1149 0.0000 0.0000 24429.5680 -37235.6955 310.4541 -61665.2635 -37041.5379 310.0690 -200.0887 -158.1492 350507.1705 -3.1127 -3.1433 LDB: ============= START OF LOAD BALANCING ============== 71660.1 LDB: ============== END OF LOAD BALANCING =============== 71660.1 LDB: =============== DONE WITH MIGRATION ================ 71660.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71660.5 LDB: Largest compute 238 load 0.045166 is 13.7% of average load 0.329844 LDB: Average compute 0.011257 is 3.4% of average load 0.329844 LDB: TIME 71660.5 LOAD: AVG 0.329844 MAX 0.362705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71660.5 LOAD: AVG 0.329844 MAX 0.362705 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71660.5 LOAD: AVG 0.329844 MAX 0.347561 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71660.5 LDB: =============== DONE WITH MIGRATION ================ 71660.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46414000 120.616 335.165 -195.857 335.165 -89.353 191.012 -195.857 191.012 -585.27 GPRESSURE: 46414000 -2.14214 210.79 -64.3718 294.934 -1.14092 145.823 -60.8707 254.452 -532.182 PRESSAVG: 46414000 64.2603 18.4566 33.655 18.4566 -72.9449 -19.5369 33.655 -19.5369 24.9747 GPRESSAVG: 46414000 67.3262 20.22 33.3324 19.4606 -73.2036 -19.823 35.3033 -17.0847 25.0033 TIMING: 46414000 CPU: 71660.4, 0.00931494/step Wall: 71660.4, 0.00931494/step, 9.27872 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46414000 1871.4467 10418.4646 6889.0961 83.0196 -81306.6849 487.3895 0.0000 0.0000 24565.3516 -36991.9168 312.1797 -61557.2684 -36809.8928 310.1534 -184.6691 -178.4883 348679.3178 5.4300 6.3753 PRESSURE: 46414500 -396.57 508.606 -198.776 508.606 92.178 32.1862 -198.776 32.1862 -278.248 GPRESSURE: 46414500 -169.077 427.831 -222.967 315.945 -20.2633 -24.8881 -160.045 -35.915 -380.016 PRESSAVG: 46414500 20.4073 -5.79284 56.2109 -5.79284 14.9971 52.755 56.2109 52.755 11.0868 GPRESSAVG: 46414500 21.9258 -6.43892 55.922 -5.23214 14.4833 54.9682 56.1361 53.8555 12.3988 TIMING: 46414500 CPU: 71665.1, 0.00928446/step Wall: 71665.1, 0.00928446/step, 9.24707 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46414500 1916.4267 10468.1284 6914.1444 87.8779 -81233.0210 547.2751 0.0000 0.0000 24453.9282 -36845.2403 310.7637 -61299.1685 -36662.7163 310.3989 -194.2133 -189.7854 350224.6981 15.4971 16.2693 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 -432.995 48.2247 298.122 48.2247 82.4863 298.366 298.122 298.366 142.946 GPRESSURE: 46415000 -232.713 194.672 309.434 34.504 -152.085 219.566 169.766 368.786 192.631 PRESSAVG: 46415000 1.91506 28.0479 64.2475 28.0479 -3.14515 -16.1469 64.2475 -16.1469 -9.98907 GPRESSAVG: 46415000 0.97471 29.9063 65.6361 26.2233 -2.48986 -15.05 62.9334 -15.6043 -10.8474 TIMING: 46415000 CPU: 71669.7, 0.0093221/step Wall: 71669.7, 0.0093221/step, 9.28325 hours remaining, 3926.460938 MB of memory 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 1859.6467 10486.1205 6853.8276 87.7323 -81236.2259 480.0740 0.0000 0.0000 24485.8783 -36982.9466 311.1697 -61468.8249 -36801.0659 310.3304 -69.1876 -64.0556 348825.9130 -3.7397 -4.1209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46415000 LDB: ============= START OF LOAD BALANCING ============== 71675 LDB: ============== END OF LOAD BALANCING =============== 71675 LDB: =============== DONE WITH MIGRATION ================ 71675 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71675.4 LDB: Largest compute 454 load 0.047155 is 14.3% of average load 0.329454 LDB: Average compute 0.011250 is 3.4% of average load 0.329454 LDB: TIME 71675.4 LOAD: AVG 0.329454 MAX 0.357876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71675.4 LOAD: AVG 0.329454 MAX 0.357876 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71675.4 LOAD: AVG 0.329454 MAX 0.347006 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71675.4 LDB: =============== DONE WITH MIGRATION ================ 71675.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46415500 333.909 4.07128 123.539 4.07128 -156.753 -131.907 123.539 -131.907 101.477 GPRESSURE: 46415500 345.045 101.023 21.5354 155.468 -119.918 -134.467 -8.73238 -287.759 -12.683 PRESSAVG: 46415500 15.9431 40.7501 71.3134 40.7501 31.4303 6.2559 71.3134 6.2559 6.51092 GPRESSAVG: 46415500 16.4824 39.4884 68.865 42.5685 31.8561 6.11181 73.1832 6.2096 4.60587 TIMING: 46415500 CPU: 71674.4, 0.00930809/step Wall: 71674.4, 0.00930809/step, 9.26801 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46415500 1937.0155 10423.0227 6885.8084 95.0007 -81066.2267 395.7100 0.0000 0.0000 24439.9233 -36889.7462 310.5857 -61329.6695 -36709.1593 310.4642 92.8774 70.8148 350046.2223 17.9615 17.6481 PRESSURE: 46416000 -6.77626 -37.9303 -22.1706 -37.9303 148.231 -55.3504 -22.1706 -55.3504 386.946 GPRESSURE: 46416000 96.7797 25.1231 -9.34357 -50.052 105.542 29.8136 2.53421 -120.591 364.631 PRESSAVG: 46416000 26.8343 3.91837 18.4369 3.91837 -10.7129 -40.2847 18.4369 -40.2847 9.11159 GPRESSAVG: 46416000 25.9519 2.06486 17.5612 4.5706 -12.4542 -40.1436 18.3185 -39.499 10.4905 TIMING: 46416000 CPU: 71679.1, 0.00933556/step Wall: 71679.1, 0.00933556/step, 9.29407 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46416000 1882.4116 10418.8995 6875.2402 88.7187 -81019.3543 521.8017 0.0000 0.0000 24559.4428 -36672.8397 312.1046 -61232.2824 -36482.7088 312.4554 176.1334 188.9842 350965.6900 8.4110 7.9961 PRESSURE: 46416500 145.716 50.4106 -69.4807 50.4106 463.503 -120.768 -69.4807 -120.768 866.808 GPRESSURE: 46416500 180.189 92.5227 32.3938 196.763 595.862 -60.8369 -194.344 6.5405 752.375 PRESSAVG: 46416500 7.3212 -15.2962 -31.478 -15.2962 16.372 -11.0673 -31.478 -11.0673 -8.44945 GPRESSAVG: 46416500 6.31495 -15.4165 -30.7725 -16.3333 14.849 -11.4063 -31.0631 -11.8278 -9.42217 TIMING: 46416500 CPU: 71683.7, 0.00935174/step Wall: 71683.7, 0.00935174/step, 9.30888 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46416500 1891.8616 10443.0713 6915.2045 87.1200 -81225.8639 604.0859 0.0000 0.0000 24593.5629 -36690.9579 312.5382 -61284.5207 -36510.6162 311.3620 492.0090 509.4753 349852.0163 5.0812 3.9139 LDB: ============= START OF LOAD BALANCING ============== 71689.9 LDB: ============== END OF LOAD BALANCING =============== 71689.9 LDB: =============== DONE WITH MIGRATION ================ 71689.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71690.3 LDB: Largest compute 454 load 0.045476 is 13.8% of average load 0.328430 LDB: Average compute 0.011209 is 3.4% of average load 0.328430 LDB: TIME 71690.3 LOAD: AVG 0.32843 MAX 0.355397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71690.3 LOAD: AVG 0.32843 MAX 0.355397 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71690.3 LOAD: AVG 0.32843 MAX 0.345717 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71690.3 LDB: =============== DONE WITH MIGRATION ================ 71690.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46417000 457.248 -12.6863 214.862 -12.6863 175.558 382.929 214.862 382.929 -64.5508 GPRESSURE: 46417000 526.669 8.03562 124.875 49.9279 131.485 419.987 91.4138 236.998 -31.4626 PRESSAVG: 46417000 -21.2961 28.1546 -44.3393 28.1546 60.9673 37.858 -44.3393 37.858 28.5971 GPRESSAVG: 46417000 -19.3168 30.2314 -45.2445 24.7022 61.7557 36.6472 -43.4801 37.8894 26.8743 TIMING: 46417000 CPU: 71688.4, 0.00931636/step Wall: 71688.4, 0.00931636/step, 9.27236 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46417000 1912.2578 10370.4269 6899.0351 95.9480 -81640.8032 884.1648 0.0000 0.0000 24332.7661 -37146.2044 309.2240 -61478.9705 -36968.5560 309.9841 189.4186 208.8970 349753.7660 22.7561 23.1044 PRESSURE: 46417500 -289.013 113.905 -47.6657 113.905 79.0409 93.5695 -47.6657 93.5695 -60.2652 GPRESSURE: 46417500 -224.334 208.888 -125.883 -35.2792 -13.4803 66.1371 3.2315 79.556 6.05248 PRESSAVG: 46417500 12.4008 23.9631 -16.3902 23.9631 1.78898 63.4804 -16.3902 63.4804 7.24324 GPRESSAVG: 46417500 12.9898 21.2935 -15.7736 24.9942 2.31415 65.2086 -18.8542 62.0761 9.69434 TIMING: 46417500 CPU: 71693, 0.00931341/step Wall: 71693, 0.00931341/step, 9.26813 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46417500 1940.7994 10467.1307 6863.3123 88.8980 -81612.4980 542.9674 0.0000 0.0000 24524.2305 -37185.1598 311.6571 -61709.3903 -37006.8888 310.3164 -90.0792 -77.2540 348534.3248 7.1443 8.3328 PRESSURE: 46418000 17.2186 41.3287 -5.14956 41.3287 -130.115 46.4546 -5.14956 46.4546 102.69 GPRESSURE: 46418000 -98.2869 133.348 -69.8233 223.542 14.7991 86.1464 66.2462 -45.7103 93.7294 PRESSAVG: 46418000 -3.45383 29.6538 5.7409 29.6538 -6.91335 47.119 5.7409 47.119 -32.6484 GPRESSAVG: 46418000 -4.07469 30.5648 6.06221 28.9066 -4.74005 45.3218 6.75652 46.8719 -32.5119 TIMING: 46418000 CPU: 71697.7, 0.00928378/step Wall: 71697.7, 0.00928378/step, 9.23736 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46418000 1877.2444 10320.7734 6919.4589 95.0608 -81229.0839 520.4100 0.0000 0.0000 24451.1113 -37045.0251 310.7279 -61496.1364 -36873.0073 310.2506 -3.4023 3.4138 349752.9678 -14.3385 -13.7756 PRESSURE: 46418500 366.445 -218.259 -241.415 -218.259 -270.38 197.769 -241.415 197.769 571.996 GPRESSURE: 46418500 531.017 -193.258 -178.886 -112.105 -177.505 10.5251 -208.718 63.6314 395.626 PRESSAVG: 46418500 14.8986 29.8266 20.0087 29.8266 17.3001 25.974 20.0087 25.974 3.53943 GPRESSAVG: 46418500 14.0163 30.3069 20.3898 27.5353 15.9349 26.3697 19.1298 23.9344 4.60998 TIMING: 46418500 CPU: 71702.3, 0.00926181/step Wall: 71702.3, 0.00926181/step, 9.21422 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46418500 1897.4078 10452.5354 6895.7324 98.7784 -81605.4799 648.6634 0.0000 0.0000 24380.4344 -37231.9281 309.8297 -61612.3625 -37055.0870 310.1653 222.6868 249.7127 349405.5443 11.9127 11.5204 LDB: ============= START OF LOAD BALANCING ============== 71704.8 LDB: ============== END OF LOAD BALANCING =============== 71704.8 LDB: =============== DONE WITH MIGRATION ================ 71704.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71705.2 LDB: Largest compute 454 load 0.046567 is 14.1% of average load 0.329696 LDB: Average compute 0.011229 is 3.4% of average load 0.329696 LDB: TIME 71705.2 LOAD: AVG 0.329696 MAX 0.356933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71705.2 LOAD: AVG 0.329696 MAX 0.356933 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71705.2 LOAD: AVG 0.329696 MAX 0.347502 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71705.2 LDB: =============== DONE WITH MIGRATION ================ 71705.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46419000 5.96709 35.3376 169.547 35.3376 -255.209 79.3226 169.547 79.3226 487.65 GPRESSURE: 46419000 -39.5078 -100.905 196.059 59.1527 -177.023 -140.31 241.629 91.5509 462.137 PRESSAVG: 46419000 -43.4867 14.2838 -41.4098 14.2838 35.4428 -20.8445 -41.4098 -20.8445 15.2519 GPRESSAVG: 46419000 -44.1007 14.5355 -41.5762 15.6578 37.2109 -21.0086 -40.5983 -20.0153 14.2622 TIMING: 46419000 CPU: 71707, 0.00926519/step Wall: 71707, 0.00926519/step, 9.21629 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46419000 1920.9500 10357.4237 6894.3860 87.4336 -81356.5840 739.6744 0.0000 0.0000 24137.3843 -37219.3319 306.7410 -61356.7162 -37047.3358 309.5903 79.4695 81.8690 350198.9110 2.4026 2.4575 PRESSURE: 46419500 -166.362 96.8285 -285.686 96.8285 249.61 -301.621 -285.686 -301.621 56.7579 GPRESSURE: 46419500 -126.604 108.683 -449.846 184.847 267.026 -228.574 -519.656 -18.2184 161.475 PRESSAVG: 46419500 -2.35892 9.53192 -58.0655 9.53192 -34.361 22.9849 -58.0655 22.9849 19.1175 GPRESSAVG: 46419500 -1.44334 7.66715 -59.023 10.6836 -33.9929 24.526 -57.8718 23.5607 18.0189 TIMING: 46419500 CPU: 71711.6, 0.00928753/step Wall: 71711.6, 0.00928753/step, 9.23722 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46419500 1974.7737 10418.6367 6904.1336 91.0940 -81505.1733 779.7856 0.0000 0.0000 24461.8819 -36874.8677 310.8648 -61336.7496 -36707.1453 310.4781 46.6688 100.6325 349944.3060 -5.8674 -5.8058 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 -329.76 7.42434 105.513 7.42434 -279.199 -71.0617 105.513 -71.0617 94.3122 GPRESSURE: 46420000 -218.526 -16.8776 225.544 -95.7584 -380.637 -171.231 98.4032 -172.971 128.854 PRESSAVG: 46420000 -27.9438 -8.79874 -2.51649 -8.79874 -18.1532 -24.072 -2.51649 -24.072 2.73375 GPRESSAVG: 46420000 -29.279 -9.41725 -2.47642 -10.9101 -16.9752 -25.0241 -1.00262 -21.6468 2.2423 TIMING: 46420000 CPU: 71716.2, 0.00919616/step Wall: 71716.2, 0.00919616/step, 9.14507 hours remaining, 3926.460938 MB of memory 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 1922.6794 10356.5752 6873.0382 86.2844 -81152.6798 417.1843 0.0000 0.0000 24610.8244 -36886.0939 312.7576 -61496.9183 -36703.6904 311.1174 -171.5490 -156.7695 351002.1685 -14.4544 -14.6706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46420000 LDB: ============= START OF LOAD BALANCING ============== 71719.6 LDB: ============== END OF LOAD BALANCING =============== 71719.6 LDB: =============== DONE WITH MIGRATION ================ 71719.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71719.9 LDB: Largest compute 454 load 0.042892 is 13.1% of average load 0.328585 LDB: Average compute 0.011231 is 3.4% of average load 0.328585 LDB: TIME 71719.9 LOAD: AVG 0.328585 MAX 0.347748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71720 LOAD: AVG 0.328585 MAX 0.347748 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71720 LOAD: AVG 0.328585 MAX 0.346026 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71720 LDB: =============== DONE WITH MIGRATION ================ 71720 Info: useSync: 1 useProxySync: 0 PRESSURE: 46420500 -151.274 -381.862 62.931 -381.862 245.329 -24.4501 62.931 -24.4501 107.217 GPRESSURE: 46420500 -201.687 -390.962 -26.8577 -298.183 317.988 -228.672 45.6779 40.7637 207.48 PRESSAVG: 46420500 -29.6883 -38.1763 -3.5869 -38.1763 20.2406 -38.7555 -3.5869 -38.7555 1.84143 GPRESSAVG: 46420500 -29.8692 -38.7086 -1.10949 -38.0038 20.0046 -39.1076 -3.88887 -39.8423 2.38345 TIMING: 46420500 CPU: 71720.8, 0.00924011/step Wall: 71720.8, 0.00924011/step, 9.18749 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46420500 1954.9950 10479.5491 6827.8275 79.7692 -81723.9796 861.0018 0.0000 0.0000 24448.8722 -37071.9649 310.6994 -61520.8370 -36895.8757 311.4110 67.0905 107.9270 349973.3631 -2.5354 -2.4937 PRESSURE: 46421000 -429.614 -162.543 30.7507 -162.543 269.341 -115.804 30.7507 -115.804 472.716 GPRESSURE: 46421000 -387.387 -107.198 -230.947 -145.523 213.834 -256.279 89.9966 -285.323 543.486 PRESSAVG: 46421000 15.0605 2.21896 44.3181 2.21896 36.7553 -39.1143 44.3181 -39.1143 9.25225 GPRESSAVG: 46421000 16.8514 0.0112204 44.0966 2.11818 37.0771 -38.7619 41.7259 -41.2585 11.13 TIMING: 46421000 CPU: 71725.5, 0.00928311/step Wall: 71725.5, 0.00928311/step, 9.22896 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46421000 1858.3377 10432.0741 6892.1372 92.0675 -81464.9699 690.4746 0.0000 0.0000 24476.7819 -37023.0969 311.0541 -61499.8788 -36843.0219 310.6514 104.1478 123.3108 349976.4970 20.3560 21.6862 PRESSURE: 46421500 -257.507 -85.1928 -146.585 -85.1928 -207.17 316.35 -146.585 316.35 426.646 GPRESSURE: 46421500 -184.67 -87.8995 -193.636 -78.2209 -244.531 353.681 -57.7791 387.717 445.603 PRESSAVG: 46421500 33.2965 75.5194 18.2343 75.5194 44.9672 -10.2245 18.2343 -10.2245 11.2042 GPRESSAVG: 46421500 33.9153 75.2583 17.3631 75.2482 43.769 -11.5484 19.9637 -9.5756 11.3489 TIMING: 46421500 CPU: 71730.1, 0.0093032/step Wall: 71730.1, 0.0093032/step, 9.24764 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46421500 1897.1942 10365.7756 6878.3082 77.6928 -81727.7932 645.5926 0.0000 0.0000 24489.4065 -37373.8234 311.2146 -61863.2299 -37196.6133 309.6887 -12.6770 5.4673 349482.1271 29.8226 29.6777 LDB: ============= START OF LOAD BALANCING ============== 71734.4 LDB: ============== END OF LOAD BALANCING =============== 71734.4 LDB: =============== DONE WITH MIGRATION ================ 71734.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71734.8 LDB: Largest compute 3083 load 0.044603 is 13.5% of average load 0.329827 LDB: Average compute 0.011239 is 3.4% of average load 0.329827 LDB: TIME 71734.8 LOAD: AVG 0.329827 MAX 0.352424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71734.8 LOAD: AVG 0.329827 MAX 0.352424 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71734.8 LOAD: AVG 0.329827 MAX 0.347515 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71734.8 LDB: =============== DONE WITH MIGRATION ================ 71734.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46422000 -276.654 93.3322 -107.603 93.3322 -13.149 169.182 -107.603 169.182 -467.682 GPRESSURE: 46422000 -198.249 287.962 -104.903 107.38 163.38 131.309 -141.734 138.25 -645.474 PRESSAVG: 46422000 -42.7889 30.3935 -21.4884 30.3935 46.591 -6.88948 -21.4884 -6.88948 -16.4108 GPRESSAVG: 46422000 -43.0085 30.7365 -21.0365 28.6263 46.1724 -5.46567 -20.6518 -8.81737 -17.5918 TIMING: 46422000 CPU: 71734.8, 0.00930464/step Wall: 71734.8, 0.00930464/step, 9.24778 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46422000 1901.7508 10348.2874 6907.3753 93.3557 -81278.4785 497.5521 0.0000 0.0000 24418.8026 -37111.3546 310.3173 -61530.1572 -36937.3484 309.4282 -252.4950 -226.7810 351002.4739 -4.2029 -4.8093 PRESSURE: 46422500 543.177 203.559 -82.7475 203.559 491.214 37.1013 -82.7475 37.1013 117.833 GPRESSURE: 46422500 503.874 -8.88113 -51.7262 136.036 434.476 -59.3478 -170.618 -94.5624 229.862 PRESSAVG: 46422500 50.5796 66.1829 14.2854 66.1829 -30.7476 5.68537 14.2854 5.68537 0.309276 GPRESSAVG: 46422500 49.719 64.888 11.4229 64.972 -32.1426 3.68007 13.8904 6.26121 2.84606 TIMING: 46422500 CPU: 71739.4, 0.00926626/step Wall: 71739.4, 0.00926626/step, 9.20834 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46422500 1944.7448 10462.1104 6918.0583 82.9906 -81468.4271 780.8534 0.0000 0.0000 24388.2795 -36891.3900 309.9294 -61279.6695 -36717.3702 310.7981 384.0749 389.4043 350234.6975 6.7138 6.8075 PRESSURE: 46423000 3.35457 -0.000862798 176.179 -0.000862763 438.727 -75.3555 176.179 -75.3555 212.228 GPRESSURE: 46423000 60.3456 -89.661 115.337 89.8518 467.467 -3.2636 -22.0761 -70.5549 237.763 PRESSAVG: 46423000 -14.3479 -15.5744 -31.9033 -15.5744 -3.09965 4.92001 -31.9033 4.92001 2.1945 GPRESSAVG: 46423000 -13.8348 -15.928 -31.1794 -15.3887 -3.26709 6.1289 -30.4403 6.57499 1.32861 TIMING: 46423000 CPU: 71744, 0.00931424/step Wall: 71744, 0.00931424/step, 9.25473 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46423000 1900.3687 10424.1178 6873.2279 85.5885 -81669.0323 740.2236 0.0000 0.0000 24621.7861 -37023.7196 312.8969 -61645.5057 -36840.0123 310.6854 218.1032 255.1920 350333.3567 -5.0843 -5.2578 LDB: ============= START OF LOAD BALANCING ============== 71749.3 LDB: ============== END OF LOAD BALANCING =============== 71749.3 LDB: =============== DONE WITH MIGRATION ================ 71749.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71749.7 LDB: Largest compute 454 load 0.044964 is 13.6% of average load 0.330339 LDB: Average compute 0.011247 is 3.4% of average load 0.330339 LDB: TIME 71749.7 LOAD: AVG 0.330339 MAX 0.366494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71749.7 LOAD: AVG 0.330339 MAX 0.366494 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71749.7 LOAD: AVG 0.330339 MAX 0.348148 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71749.7 LDB: =============== DONE WITH MIGRATION ================ 71749.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46423500 -215.285 -105.65 -4.76722 -105.65 -99.1763 11.9673 -4.76722 11.9673 -413.585 GPRESSURE: 46423500 -53.6436 -174.478 -11.9044 -115.987 -228.638 34.5716 -71.7099 25.2752 -409.14 PRESSAVG: 46423500 -38.1952 -13.1717 40.8723 -13.1717 37.4982 -38.6331 40.8723 -38.6331 -10.2026 GPRESSAVG: 46423500 -39.3849 -11.4503 43.3607 -12.789 36.8804 -37.8013 41.4964 -39.1931 -10.4759 TIMING: 46423500 CPU: 71748.7, 0.00926148/step Wall: 71748.7, 0.00926148/step, 9.20103 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46423500 1856.9465 10430.7518 6874.1263 93.8559 -81419.9513 598.4965 0.0000 0.0000 24519.6974 -37046.0769 311.5995 -61565.7743 -36864.2863 310.9358 -242.6821 -230.4739 350144.1909 -3.6332 -4.3268 PRESSURE: 46424000 -390.943 2.44406 -344.976 2.44406 -553.515 -82.1397 -344.976 -82.1397 3.98338 GPRESSURE: 46424000 -538.749 85.9803 -310.192 -16.7044 -490.976 -184.227 -335.047 -96.9744 114.448 PRESSAVG: 46424000 82.5561 -40.6628 -23.707 -40.6628 -73.419 -60.9536 -23.707 -60.9536 23.0839 GPRESSAVG: 46424000 82.4772 -44.5278 -24.6688 -38.7607 -73.2743 -61.8091 -22.6728 -58.1839 22.137 TIMING: 46424000 CPU: 71753.3, 0.00923105/step Wall: 71753.3, 0.00923105/step, 9.16951 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46424000 1849.4649 10429.5882 6845.9819 92.4558 -81236.8247 304.3373 0.0000 0.0000 24339.9931 -37375.0036 309.3158 -61714.9967 -37195.7690 310.2096 -313.4914 -305.0924 350822.7461 10.7403 10.4467 PRESSURE: 46424500 -352.158 -37.9307 -38.484 -37.9307 -60.5462 153.324 -38.484 153.324 -159.589 GPRESSURE: 46424500 -340.305 148.389 -117.899 51.4296 134.479 297.188 107.165 75.7905 -243.299 PRESSAVG: 46424500 8.36499 -15.2325 31.9622 -15.2325 4.33505 49.7318 31.9622 49.7318 5.28518 GPRESSAVG: 46424500 7.69747 -13.8868 32.0133 -17.333 4.43815 50.6035 30.226 47.1058 6.41035 TIMING: 46424500 CPU: 71757.9, 0.00929038/step Wall: 71757.9, 0.00929038/step, 9.22715 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46424500 1887.4704 10377.3682 6859.2198 89.5219 -81329.9649 369.8380 0.0000 0.0000 24414.1171 -37332.4294 310.2578 -61746.5464 -37148.2194 309.0141 -190.7643 -149.7086 350100.7426 5.9951 6.1820 LDB: ============= START OF LOAD BALANCING ============== 71764.1 LDB: ============== END OF LOAD BALANCING =============== 71764.1 LDB: =============== DONE WITH MIGRATION ================ 71764.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71764.5 LDB: Largest compute 3084 load 0.043788 is 13.3% of average load 0.328377 LDB: Average compute 0.011221 is 3.4% of average load 0.328377 LDB: TIME 71764.5 LOAD: AVG 0.328377 MAX 0.3538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71764.5 LOAD: AVG 0.328377 MAX 0.3538 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71764.5 LOAD: AVG 0.328377 MAX 0.345853 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71764.5 LDB: =============== DONE WITH MIGRATION ================ 71764.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46425000 WRITING COORDINATES TO RESTART FILE AT STEP 46425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46425000 -229.675 283.592 181.459 283.592 -48.9526 -308.435 181.459 -308.435 -242.142 GPRESSURE: 46425000 -107.679 228.192 70.4903 70.3544 -21.9179 -323.249 331.36 -49.5881 -309.351 PRESSAVG: 46425000 37.7664 -12.6564 -47.8669 -12.6564 -33.8842 15.6018 -47.8669 15.6018 -20.4513 GPRESSAVG: 46425000 41.0379 -10.8741 -46.1613 -11.4983 -36.6104 14.8894 -46.5546 17.5201 -20.5861 TIMING: 46425000 CPU: 71762.6, 0.00930211/step Wall: 71762.6, 0.00930211/step, 9.23751 hours remaining, 3926.460938 MB of memory 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 1890.8063 10545.3047 6884.3175 90.5948 -81415.5295 444.3712 0.0000 0.0000 24333.1665 -37226.9685 309.2290 -61560.1350 -37060.2497 309.9215 -173.5898 -146.3160 351371.3777 -5.5231 -5.3862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46425000 PRESSURE: 46425500 -156.165 -5.05103 -534.816 -5.05103 -195.768 63.7165 -534.816 63.7165 404.617 GPRESSURE: 46425500 -133.049 -182.932 -534.356 13.4293 167.169 173.644 -374.841 -76.227 143.065 PRESSAVG: 46425500 27.5359 -11.4298 -36.8746 -11.4298 14.2733 -34.4175 -36.8746 -34.4175 10.9162 GPRESSAVG: 46425500 27.2271 -10.421 -35.0663 -11.1724 16.4582 -33.7199 -36.3007 -34.308 11.1046 TIMING: 46425500 CPU: 71767.2, 0.0092508/step Wall: 71767.2, 0.0092508/step, 9.18528 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46425500 1922.7634 10489.7308 6894.6625 76.9014 -81431.8682 708.4830 0.0000 0.0000 24225.5765 -37113.7506 307.8618 -61339.3271 -36934.8085 309.9217 17.5616 59.0619 349953.7490 17.5752 18.2633 PRESSURE: 46426000 92.9327 276.17 343.073 276.17 -367.688 67.1347 343.073 67.1347 177.158 GPRESSURE: 46426000 59.2062 387.644 360.001 73.1113 -207.557 89.1869 365.87 -105.695 97.1936 PRESSAVG: 46426000 41.3913 10.0824 -32.5436 10.0824 -54.4663 -51.5796 -32.5436 -51.5796 -13.0641 GPRESSAVG: 46426000 41.0026 9.38717 -31.8879 11.894 -54.6405 -52.601 -32.732 -49.4466 -11.16 TIMING: 46426000 CPU: 71771.9, 0.00929045/step Wall: 71771.9, 0.00929045/step, 9.22336 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46426000 1944.9101 10388.1345 6900.7409 100.4765 -81391.4207 485.4214 0.0000 0.0000 24425.7965 -37145.9408 310.4062 -61571.7373 -36967.9226 310.2253 -32.5323 -17.0525 349652.1263 -8.7130 -8.2660 PRESSURE: 46426500 -13.2555 -255.889 138.562 -255.889 -197.023 43.1934 138.562 43.1934 320.09 GPRESSURE: 46426500 57.3228 -153.709 71.7006 -303.158 -228.61 10.5351 151.376 -27.3173 328.398 PRESSAVG: 46426500 76.2467 -32.3744 39.9345 -32.3744 -41.6415 -47.2604 39.9345 -47.2604 19.9583 GPRESSAVG: 46426500 74.8865 -31.1715 38.0187 -31.7562 -41.817 -46.9531 40.2066 -47.7931 21.8316 TIMING: 46426500 CPU: 71776.5, 0.00922438/step Wall: 71776.5, 0.00922438/step, 9.15648 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46426500 1883.6014 10395.7090 6865.2669 85.7195 -81328.9024 448.0931 0.0000 0.0000 24600.4834 -37050.0291 312.6261 -61650.5125 -36862.3081 310.4254 36.6037 52.3702 348710.0304 18.1878 18.3004 LDB: ============= START OF LOAD BALANCING ============== 71778.9 LDB: ============== END OF LOAD BALANCING =============== 71778.9 LDB: =============== DONE WITH MIGRATION ================ 71778.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71779.3 LDB: Largest compute 3083 load 0.043426 is 13.1% of average load 0.331132 LDB: Average compute 0.011278 is 3.4% of average load 0.331132 LDB: TIME 71779.3 LOAD: AVG 0.331132 MAX 0.352604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71779.3 LOAD: AVG 0.331132 MAX 0.352604 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71779.3 LOAD: AVG 0.331132 MAX 0.348759 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71779.3 LDB: =============== DONE WITH MIGRATION ================ 71779.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46427000 161.714 -115.21 84.0215 -115.21 369.779 -504.143 84.0215 -504.143 210.458 GPRESSURE: 46427000 144.857 -147.521 67.3103 -271.782 487.1 -392.272 4.21535 -424.582 195.286 PRESSAVG: 46427000 97.5427 5.81446 -2.3918 5.81446 -24.4865 -9.14637 -2.3918 -9.14637 3.92621 GPRESSAVG: 46427000 98.0558 3.85017 -1.1206 5.24117 -24.3463 -9.20487 -4.39386 -8.54111 3.3989 TIMING: 46427000 CPU: 71781.1, 0.00927281/step Wall: 71781.1, 0.00927281/step, 9.20327 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46427000 1924.8181 10371.7853 6941.0687 76.0816 -81084.4186 516.3023 0.0000 0.0000 24455.5389 -36798.8238 310.7842 -61254.3627 -36618.1548 311.0400 247.3165 275.7477 348592.0132 25.6608 25.7028 PRESSURE: 46427500 580.934 40.4614 -237.939 40.4614 -208.895 -38.6795 -237.939 -38.6795 120.311 GPRESSURE: 46427500 600.429 134.722 -257.057 -37.7839 -150.747 126.561 -172.966 -174.585 114.997 PRESSAVG: 46427500 -37.1607 -6.33245 -47.8368 -6.33245 -51.1447 -65.5438 -47.8368 -65.5438 -1.20923 GPRESSAVG: 46427500 -37.0559 -6.36305 -48.0833 -6.85429 -52.4716 -64.6239 -46.5515 -66.4422 -1.42302 TIMING: 46427500 CPU: 71785.8, 0.00928266/step Wall: 71785.8, 0.00928266/step, 9.21175 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46427500 1955.7310 10446.6756 6896.9522 83.0728 -81302.8256 592.3384 0.0000 0.0000 24473.8729 -36854.1827 311.0172 -61328.0556 -36682.0468 311.8199 164.1168 188.2265 350202.1806 -29.8382 -30.3168 PRESSURE: 46428000 -3.41734 -109.071 -190.615 -109.071 -274.102 173.951 -190.615 173.951 5.26859 GPRESSURE: 46428000 53.1259 25.1038 91.9487 -115.896 -161.278 67.2662 -136.818 144.419 -42.5564 PRESSAVG: 46428000 48.6968 -22.5157 20.3593 -22.5157 -28.3857 -3.70254 20.3593 -3.70254 9.89631 GPRESSAVG: 46428000 48.076 -21.2406 21.1227 -21.948 -26.0609 -3.65254 20.641 -3.85948 8.508 TIMING: 46428000 CPU: 71790.4, 0.00922276/step Wall: 71790.4, 0.00922276/step, 9.15103 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46428000 1963.8843 10417.9978 6891.2829 83.7609 -81189.1834 595.3514 0.0000 0.0000 24510.9288 -36725.9772 311.4881 -61236.9060 -36542.3520 311.0689 -90.7501 -50.2363 351773.6136 10.0692 10.1744 LDB: ============= START OF LOAD BALANCING ============== 71793.7 LDB: ============== END OF LOAD BALANCING =============== 71793.7 LDB: =============== DONE WITH MIGRATION ================ 71793.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71794.1 LDB: Largest compute 3083 load 0.045011 is 13.7% of average load 0.327973 LDB: Average compute 0.011181 is 3.4% of average load 0.327973 LDB: TIME 71794.1 LOAD: AVG 0.327973 MAX 0.352472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71794.1 LOAD: AVG 0.327973 MAX 0.352472 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71794.1 LOAD: AVG 0.327973 MAX 0.34562 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71794.1 LDB: =============== DONE WITH MIGRATION ================ 71794.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46428500 384.988 -96.3279 -20.1557 -96.3279 108.983 52.8177 -20.1557 52.8177 -79.9357 GPRESSURE: 46428500 335.763 -1.30959 14.4564 -77.5005 113.182 -9.68995 24.3383 100.113 6.51987 PRESSAVG: 46428500 13.9934 10.345 23.7165 10.345 -12.1429 -41.1668 23.7165 -41.1668 -30.237 GPRESSAVG: 46428500 13.0734 11.2598 23.9827 11.627 -12.5353 -40.4195 23.272 -41.1418 -28.1897 TIMING: 46428500 CPU: 71795, 0.00927657/step Wall: 71795, 0.00927657/step, 9.20313 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46428500 1853.0543 10469.3263 6925.1118 75.8574 -81229.7067 591.8841 0.0000 0.0000 24424.0143 -36890.4585 310.3836 -61314.4728 -36719.5111 311.4072 138.0117 151.8218 350121.2428 -9.4621 -9.2172 PRESSURE: 46429000 512.933 -96.8558 -354.4 -96.8558 452.929 -132.348 -354.4 -132.348 -109.308 GPRESSURE: 46429000 560.151 -158.597 -365.133 -123.43 306.113 -84.7801 -283.407 125.672 53.6212 PRESSAVG: 46429000 -21.1983 35.044 62.4664 35.044 84.2109 -30.4174 62.4664 -30.4174 2.33047 GPRESSAVG: 46429000 -20.9379 35.3253 63.5921 34.4207 84.2437 -30.2008 63.0576 -31.8576 2.18825 TIMING: 46429000 CPU: 71799.6, 0.00920798/step Wall: 71799.6, 0.00920798/step, 9.13381 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46429000 1891.5637 10392.0158 6834.6871 93.9805 -81538.1745 749.8506 0.0000 0.0000 24436.6824 -37139.3943 310.5445 -61576.0767 -36957.7383 310.9254 285.5181 306.6286 349343.1114 21.7810 21.8313 PRESSURE: 46429500 254.97 -244.164 191.514 -244.164 390.771 -24.5169 191.514 -24.5169 -430.005 GPRESSURE: 46429500 295.174 -252.149 0.107872 -261.556 324.27 -32.3073 319.441 15.2701 -304.351 PRESSAVG: 46429500 6.84148 32.1958 49.1963 32.1958 -4.56667 -21.5858 49.1963 -21.5858 -8.9106 GPRESSAVG: 46429500 6.7044 30.121 48.5927 34.5984 -5.21467 -21.0824 48.9312 -21.137 -7.34919 TIMING: 46429500 CPU: 71804.2, 0.00923767/step Wall: 71804.2, 0.00923767/step, 9.16197 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46429500 1940.2747 10541.0863 6912.7470 88.7171 -81792.0013 862.5868 0.0000 0.0000 24346.7582 -37099.8312 309.4018 -61446.5894 -36914.3929 310.4944 71.9120 105.0309 347908.6011 -2.2119 -1.9532 LDB: ============= START OF LOAD BALANCING ============== 71808.5 LDB: ============== END OF LOAD BALANCING =============== 71808.5 LDB: =============== DONE WITH MIGRATION ================ 71808.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71808.9 LDB: Largest compute 3083 load 0.042838 is 13.0% of average load 0.329676 LDB: Average compute 0.011254 is 3.4% of average load 0.329676 LDB: TIME 71808.9 LOAD: AVG 0.329676 MAX 0.350516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71808.9 LOAD: AVG 0.329676 MAX 0.350516 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71808.9 LOAD: AVG 0.329676 MAX 0.346638 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71808.9 LDB: =============== DONE WITH MIGRATION ================ 71808.9 Info: useSync: 1 useProxySync: 0 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 -476.686 -428.519 -225.787 -428.519 26.7946 -44.1959 -225.787 -44.1959 -295.25 GPRESSURE: 46430000 -513.689 -317.68 -191.822 -426.802 107.165 -158.625 -129.194 -31.1699 -229.573 PRESSAVG: 46430000 31.5088 29.3635 76.4651 29.3635 -25.9432 4.98525 76.4651 4.98525 0.505095 GPRESSAVG: 46430000 30.3857 31.1898 76.7676 29.0967 -25.4896 3.50054 75.0715 5.33408 -0.0746567 TIMING: 46430000 CPU: 71808.9, 0.009313/step Wall: 71808.9, 0.009313/step, 9.23539 hours remaining, 3926.460938 MB of memory 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 1919.0737 10455.4479 6877.1869 97.4180 -81471.5101 514.3408 0.0000 0.0000 24357.3722 -37250.6704 309.5367 -61608.0426 -37076.4038 309.9084 -248.3803 -212.0325 349377.4498 2.0236 1.6072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46430000 PRESSURE: 46430500 108.126 101.532 -25.017 101.532 -216.995 -312.696 -25.017 -312.696 -321.287 GPRESSURE: 46430500 207.539 147.952 98.8997 -159.018 -212.646 -240.324 -128.451 -214.395 -390.5 PRESSAVG: 46430500 58.579 42.172 51.3119 42.172 -43.3549 -19.3092 51.3119 -19.3092 -2.97164 GPRESSAVG: 46430500 58.2418 41.2655 51.9322 42.7592 -45.1679 -19.7685 51.8609 -16.978 -3.9237 TIMING: 46430500 CPU: 71813.5, 0.0093218/step Wall: 71813.5, 0.0093218/step, 9.24282 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46430500 1952.7117 10381.0322 6951.1576 85.8711 -81773.6267 652.5935 0.0000 0.0000 24438.1646 -37312.0961 310.5634 -61750.2606 -37134.7350 308.7119 -143.3852 -131.8688 349439.5799 4.0841 3.0501 PRESSURE: 46431000 -211.213 -213.256 -129.039 -213.256 -170.532 -94.5118 -129.039 -94.5118 184.372 GPRESSURE: 46431000 -151.437 -155.929 -229.802 -90.3375 -99.7179 112.161 -149.578 -195.147 147.631 PRESSAVG: 46431000 -31.0603 36.4816 66.6485 36.4816 76.2694 46.7986 66.6485 46.7986 -13.2775 GPRESSAVG: 46431000 -31.7053 35.6228 66.8283 36.6117 76.6544 49.3179 64.5426 44.8525 -12.2423 TIMING: 46431000 CPU: 71818.2, 0.00922882/step Wall: 71818.2, 0.00922881/step, 9.14934 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46431000 1902.3659 10492.6359 6857.3324 85.4011 -81395.9445 566.1571 0.0000 0.0000 24230.7325 -37261.3196 307.9273 -61492.0521 -37093.3700 310.2652 -65.7908 -34.5079 350860.3216 10.6438 10.9023 LDB: ============= START OF LOAD BALANCING ============== 71823.4 LDB: ============== END OF LOAD BALANCING =============== 71823.4 LDB: =============== DONE WITH MIGRATION ================ 71823.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71823.8 LDB: Largest compute 454 load 0.043940 is 13.3% of average load 0.329518 LDB: Average compute 0.011248 is 3.4% of average load 0.329518 LDB: TIME 71823.8 LOAD: AVG 0.329518 MAX 0.357523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71823.8 LOAD: AVG 0.329518 MAX 0.357523 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71823.8 LOAD: AVG 0.329518 MAX 0.347411 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71823.8 LDB: =============== DONE WITH MIGRATION ================ 71823.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46431500 328.609 -276.209 189.986 -276.209 584.265 -97.625 189.986 -97.625 414.611 GPRESSURE: 46431500 301.27 -397.569 160.207 -221.006 765.857 -55.0763 109.991 -173.707 321.059 PRESSAVG: 46431500 -21.177 -23.7733 76.7032 -23.7733 109.47 61.7838 76.7032 61.7838 -14.3754 GPRESSAVG: 46431500 -20.294 -25.6822 77.5981 -24.7687 109.293 62.6393 76.9189 62.1673 -16.3284 TIMING: 46431500 CPU: 71822.8, 0.00933083/step Wall: 71822.8, 0.00933083/step, 9.24919 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46431500 1872.4687 10386.3174 6877.7839 87.6815 -81652.5334 736.1959 0.0000 0.0000 24492.5258 -37199.5602 311.2542 -61692.0861 -37024.9309 309.6103 442.4950 462.7286 350370.9014 24.6392 24.2235 PRESSURE: 46432000 281.506 124.785 -286.999 124.785 -34.9407 -454.381 -286.999 -454.381 -110.393 GPRESSURE: 46432000 233.393 144.126 -478.239 312.167 -24.7081 -361.401 -131.367 -579.544 -22.2505 PRESSAVG: 46432000 -12.7245 8.9123 -70.8391 8.9123 2.46964 52.6804 -70.8391 52.6804 9.92887 GPRESSAVG: 46432000 -13.1212 10.3337 -71.8803 9.5711 3.95588 52.5764 -70.5728 52.1335 10.4314 TIMING: 46432000 CPU: 71827.5, 0.00927054/step Wall: 71827.5, 0.00927054/step, 9.18813 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46432000 1892.7276 10473.8331 6912.4909 86.2058 -81527.5440 677.3871 0.0000 0.0000 24571.3382 -36913.5614 312.2558 -61484.8995 -36737.2426 310.1345 45.3908 62.1449 349887.1330 -0.1087 0.4220 PRESSURE: 46432500 -159.781 -222.136 -175.905 -222.136 106.011 -253.064 -175.905 -253.064 -43.9858 GPRESSURE: 46432500 -227.588 -336.66 -198.787 -124.221 109.177 -258.516 -77.0306 -113.675 66.1983 PRESSAVG: 46432500 39.6683 28.0703 27.7628 28.0703 -10.3894 36.584 27.7628 36.584 16.4249 GPRESSAVG: 46432500 42.0011 24.7101 26.4035 27.0964 -9.10817 35.2586 27.0313 37.3658 15.6214 TIMING: 46432500 CPU: 71832.1, 0.00927798/step Wall: 71832.1, 0.00927798/step, 9.19422 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46432500 1896.5137 10481.7467 6876.4302 89.9262 -81452.9536 525.5526 0.0000 0.0000 24380.7963 -37201.9879 309.8343 -61582.7843 -37022.8632 310.6996 -32.5853 -17.4042 349875.1182 15.2346 16.1715 LDB: ============= START OF LOAD BALANCING ============== 71838.2 LDB: ============== END OF LOAD BALANCING =============== 71838.2 LDB: =============== DONE WITH MIGRATION ================ 71838.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71838.6 LDB: Largest compute 3084 load 0.045516 is 13.9% of average load 0.328463 LDB: Average compute 0.011208 is 3.4% of average load 0.328463 LDB: TIME 71838.6 LOAD: AVG 0.328463 MAX 0.354362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71838.6 LOAD: AVG 0.328463 MAX 0.354362 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71838.6 LOAD: AVG 0.328463 MAX 0.346035 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71838.6 LDB: =============== DONE WITH MIGRATION ================ 71838.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46433000 -12.4037 196.426 -74.1044 196.426 -264.445 5.50718 -74.1044 5.50718 178.823 GPRESSURE: 46433000 -150.859 152.507 -167.269 107.305 -164.919 -14.3106 -59.2537 32.9667 256.133 PRESSAVG: 46433000 32.3936 -3.34689 -63.2559 -3.34689 -28.1953 32.5344 -63.2559 32.5344 -3.55126 GPRESSAVG: 46433000 33.0068 -2.56255 -62.5792 -4.16317 -28.865 33.0322 -62.3935 31.6182 -2.70038 TIMING: 46433000 CPU: 71836.7, 0.00925833/step Wall: 71836.7, 0.00925833/step, 9.17346 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46433000 1882.3441 10520.5656 6888.2548 94.3322 -81713.9072 792.9940 0.0000 0.0000 24614.3752 -36921.0413 312.8027 -61535.4165 -36736.5880 310.4367 -32.6753 -19.8819 350659.0075 0.2157 0.4805 PRESSURE: 46433500 -104.59 -296.237 59.4639 -296.237 -4.23511 -383.111 59.4639 -383.111 -26.1307 GPRESSURE: 46433500 -89.5248 -140.385 94.2425 -466.002 -124.989 -454.568 82.8959 -376.91 58.5305 PRESSAVG: 46433500 55.5826 30.3917 -4.50396 30.3917 -12.9209 17.0894 -4.50396 17.0894 -8.66434 GPRESSAVG: 46433500 57.4814 30.6622 -5.75703 33.0898 -12.6502 15.3416 -4.20674 15.0582 -10.7318 TIMING: 46433500 CPU: 71841.3, 0.00921951/step Wall: 71841.3, 0.00921951/step, 9.13372 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46433500 1904.5467 10541.7788 6933.8136 92.7215 -81731.0532 823.0231 0.0000 0.0000 24511.8665 -36923.3029 311.5000 -61435.1694 -36738.2071 311.7897 -44.9852 -51.9945 350329.4503 11.3324 11.3664 PRESSURE: 46434000 357.418 -125.386 -48.3951 -125.386 229.33 155.852 -48.3951 155.852 -3.53858 GPRESSURE: 46434000 389.561 -143.62 100.349 -178.687 276.321 206.149 -265.283 160.889 -42.8293 PRESSAVG: 46434000 29.4083 -22.4708 10.0007 -22.4708 12.815 13.1969 10.0007 13.1969 14.3845 GPRESSAVG: 46434000 27.8765 -21.9446 11.2605 -23.2075 13.8996 13.1174 8.94552 13.628 13.4767 TIMING: 46434000 CPU: 71846, 0.00931028/step Wall: 71846, 0.00931028/step, 9.22235 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46434000 1908.2792 10530.2429 6858.4808 103.5896 -81493.8651 625.1134 0.0000 0.0000 24284.0570 -37184.1022 308.6050 -61468.1592 -37007.2890 310.5156 194.4034 207.6843 350500.1294 18.8693 18.4176 PRESSURE: 46434500 160.993 184.873 138.266 184.873 126.759 -28.6339 138.266 -28.6339 378.433 GPRESSURE: 46434500 191.947 169.6 149.167 192.394 -3.39312 -11.9878 208.208 -56.2422 498.32 PRESSAVG: 46434500 9.43709 -15.3073 12.7755 -15.3073 -7.99317 61.989 12.7755 61.989 10.2324 GPRESSAVG: 46434500 9.67361 -13.5617 12.544 -13.6263 -7.26336 62.586 13.5005 61.8351 10.7751 TIMING: 46434500 CPU: 71850.6, 0.00929216/step Wall: 71850.6, 0.00929216/step, 9.20311 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46434500 1924.3474 10511.3309 6906.0761 95.4601 -81372.8302 633.0410 0.0000 0.0000 24153.0017 -37149.5731 306.9395 -61302.5748 -36983.2468 310.4477 222.0617 228.9581 350655.2349 3.8921 4.3951 LDB: ============= START OF LOAD BALANCING ============== 71853.1 LDB: ============== END OF LOAD BALANCING =============== 71853.1 LDB: =============== DONE WITH MIGRATION ================ 71853.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71853.5 LDB: Largest compute 3084 load 0.047310 is 14.4% of average load 0.329025 LDB: Average compute 0.011234 is 3.4% of average load 0.329025 LDB: TIME 71853.5 LOAD: AVG 0.329025 MAX 0.354764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71853.5 LOAD: AVG 0.329025 MAX 0.354764 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71853.5 LOAD: AVG 0.329025 MAX 0.346776 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71853.5 LDB: =============== DONE WITH MIGRATION ================ 71853.5 Info: useSync: 1 useProxySync: 0 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 323.625 84.675 124.013 84.675 -70.0135 -249.947 124.013 -249.947 -77.2517 GPRESSURE: 46435000 346.061 -58.8534 27.4755 114.599 -48.3077 -248.056 146.671 -312.58 -71.2492 PRESSAVG: 46435000 -23.141 27.2542 -15.9886 27.2542 -12.9796 49.3645 -15.9886 49.3645 -6.37596 GPRESSAVG: 46435000 -23.1557 25.2732 -16.6773 26.5617 -11.4881 49.9066 -17.5185 48.7777 -8.04826 TIMING: 46435000 CPU: 71855.3, 0.00930602/step Wall: 71855.3, 0.00930602/step, 9.21555 hours remaining, 3926.460938 MB of memory 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 1865.0423 10490.6508 6885.0126 79.7323 -81344.1564 433.8824 0.0000 0.0000 24395.6011 -37194.2351 310.0225 -61589.8361 -37006.0754 310.1934 58.7866 75.5014 349894.2809 -14.1655 -14.2307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46435000 PRESSURE: 46435500 294.851 -463.372 528.977 -463.372 402.098 32.707 528.977 32.707 572.22 GPRESSURE: 46435500 421.453 -546.118 582.366 -398.18 369.885 -76.5272 401.862 -43.5089 476.101 PRESSAVG: 46435500 -2.83219 -27.0334 35.2887 -27.0334 39.0234 24.4054 35.2887 24.4054 -5.77399 GPRESSAVG: 46435500 -0.122227 -24.3792 34.8797 -27.4103 37.5663 23.9517 37.6341 23.9647 -7.20792 TIMING: 46435500 CPU: 71859.9, 0.00924726/step Wall: 71859.9, 0.00924726/step, 9.15607 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46435500 1848.5209 10382.5996 6954.0273 97.5358 -81451.8492 652.9471 0.0000 0.0000 24208.7913 -37307.4272 307.6485 -61516.2185 -37140.9807 309.1152 423.0564 422.4796 350094.4953 10.1391 10.0787 PRESSURE: 46436000 -561.098 -247.115 -140.405 -247.115 -248.167 -321.39 -140.405 -321.39 -114.015 GPRESSURE: 46436000 -577.032 -299.549 -193.337 -193.778 -66.2188 -236.968 -207.845 -388.837 -232.754 PRESSAVG: 46436000 -29.3231 -66.9164 -4.05312 -66.9164 37.7998 -51.9045 -4.05312 -51.9045 12.6844 GPRESSAVG: 46436000 -29.6021 -67.2017 -5.45372 -66.6943 37.9686 -51.3915 -3.00155 -50.5595 13.033 TIMING: 46436000 CPU: 71864.5, 0.00927148/step Wall: 71864.5, 0.00927148/step, 9.17876 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46436000 1944.7532 10333.9758 6846.2392 90.6959 -81927.2128 790.5508 0.0000 0.0000 24270.6258 -37650.3722 308.4343 -61920.9980 -37479.9680 308.4221 -307.7602 -292.0015 350979.8706 7.0537 7.1332 LDB: ============= START OF LOAD BALANCING ============== 71867.9 LDB: ============== END OF LOAD BALANCING =============== 71867.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71867.9 LDB: ============= START OF LOAD BALANCING ============== 71868.3 LDB: Largest compute 3319 load 0.043035 is 13.1% of average load 0.329106 LDB: Average compute 0.011222 is 3.4% of average load 0.329106 LDB: TIME 71868.3 LOAD: AVG 0.329106 MAX 0.356259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71868.3 LOAD: AVG 0.329106 MAX 0.356259 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71868.3 LOAD: AVG 0.329106 MAX 0.347001 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71868.3 LDB: =============== DONE WITH MIGRATION ================ 71868.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46436500 235.101 276.945 132.078 276.945 -95.3478 187.153 132.078 187.153 257.951 GPRESSURE: 46436500 114.887 267.894 105.785 300.741 -80.7081 170.644 153.635 155.281 405.641 PRESSAVG: 46436500 0.449069 -84.8241 54.3437 -84.8241 37.2889 -29.1761 54.3437 -29.1761 22.3264 GPRESSAVG: 46436500 -0.879682 -84.8093 54.3803 -84.505 39.7243 -30.963 53.3872 -29.3563 22.7146 TIMING: 46436500 CPU: 71869.2, 0.00929725/step Wall: 71869.2, 0.00929725/step, 9.20299 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46436500 1868.0806 10445.2860 6887.1069 83.2046 -81541.8849 717.2686 0.0000 0.0000 24091.2956 -37449.6426 306.1553 -61540.9382 -37279.4235 307.0529 132.5681 146.6064 350611.7441 20.0215 20.5197 PRESSURE: 46437000 27.2039 196.542 105.774 196.542 343.897 -377.796 105.774 -377.796 79.4938 GPRESSURE: 46437000 212.79 29.3958 91.3154 195.668 226.801 -323.036 207.39 -357.262 90.4092 PRESSAVG: 46437000 50.1996 -31.2937 13.109 -31.2937 -33.0616 33.7213 13.109 33.7213 14.684 GPRESSAVG: 46437000 49.4808 -32.5177 14.6533 -30.0357 -32.6543 35.083 11.4817 33.8589 14.5348 TIMING: 46437000 CPU: 71873.8, 0.0092708/step Wall: 71873.8, 0.0092708/step, 9.17552 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46437000 1913.8097 10362.2385 6868.7553 97.7795 -81511.4459 727.6692 0.0000 0.0000 24248.3456 -37292.8481 308.1511 -61541.1938 -37120.0098 309.2092 150.1983 176.6666 348755.1848 10.6073 10.4538 PRESSURE: 46437500 -123.664 -128.237 -9.16502 -128.237 262.711 66.6088 -9.16502 66.6088 576.117 GPRESSURE: 46437500 15.6241 -140.896 -46.5709 -126.591 277.298 16.2957 97.6328 -11.0497 531.655 PRESSAVG: 46437500 59.6014 -46.1874 40.706 -46.1874 -20.9706 -12.2875 40.706 -12.2875 10.0454 GPRESSAVG: 46437500 60.9477 -44.1719 40.4995 -45.8478 -23.7184 -13.9096 40.8983 -11.7046 10.6762 TIMING: 46437500 CPU: 71878.5, 0.00934141/step Wall: 71878.5, 0.00934141/step, 9.2441 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46437500 1924.7940 10423.0835 6897.0255 101.3253 -81750.1382 625.2536 0.0000 0.0000 24458.6528 -37320.0035 310.8237 -61778.6563 -37143.3363 309.5944 238.3883 274.8591 347288.0060 16.2254 15.9685 LDB: ============= START OF LOAD BALANCING ============== 71882.8 LDB: ============== END OF LOAD BALANCING =============== 71882.8 LDB: =============== DONE WITH MIGRATION ================ 71882.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71883.2 LDB: Largest compute 3084 load 0.044016 is 13.3% of average load 0.330081 LDB: Average compute 0.011269 is 3.4% of average load 0.330081 LDB: TIME 71883.2 LOAD: AVG 0.330081 MAX 0.356112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71883.2 LOAD: AVG 0.330081 MAX 0.356112 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71883.2 LOAD: AVG 0.330081 MAX 0.348012 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71883.2 LDB: =============== DONE WITH MIGRATION ================ 71883.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46438000 -423.248 -190.795 -353.867 -190.795 -84.5331 -97.4539 -353.867 -97.4539 251.341 GPRESSURE: 46438000 -440.52 -187.381 -394.449 -330.985 12.7633 -39.7161 -392.401 107.977 194.516 PRESSAVG: 46438000 -46.9602 -56.9063 -15.0633 -56.9063 3.53531 21.0964 -15.0633 21.0964 -12.3451 GPRESSAVG: 46438000 -46.0435 -55.3752 -14.6563 -56.1891 2.66991 19.8486 -15.0975 22.8248 -11.637 TIMING: 46438000 CPU: 71883.2, 0.00930713/step Wall: 71883.2, 0.00930714/step, 9.20889 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46438000 1881.0308 10506.4248 6919.4448 87.0541 -81653.4876 614.0563 0.0000 0.0000 24404.9247 -37240.5521 310.1410 -61645.4768 -37064.6225 309.8665 -85.4800 -77.7470 349426.9907 -18.5900 -18.3369 PRESSURE: 46438500 -338.919 -259.825 144.875 -259.825 -309.555 379.756 144.875 379.756 193.996 GPRESSURE: 46438500 -238.863 -245.509 106.65 -165.057 -272.278 299.631 66.4779 383.672 116.373 PRESSAVG: 46438500 -44.3279 -35.8313 -7.40242 -35.8313 16.9167 -39.1175 -7.40242 -39.1175 -12.0998 GPRESSAVG: 46438500 -43.5672 -38.9723 -6.69171 -34.6035 16.7687 -39.9677 -8.65722 -36.9859 -13.7071 TIMING: 46438500 CPU: 71887.8, 0.009346/step Wall: 71887.8, 0.009346/step, 9.24605 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46438500 1906.1446 10470.0465 6894.1121 92.0102 -80901.9670 212.6815 0.0000 0.0000 24297.0996 -37029.8725 308.7707 -61326.9721 -36857.1973 310.1018 -151.4928 -131.5897 350156.2921 -13.1703 -13.5019 PRESSURE: 46439000 75.0884 -110.928 234.445 -110.928 -325.296 -113.153 234.445 -113.153 122.386 GPRESSURE: 46439000 132.346 -38.7986 110.327 -208.779 -322.83 -103.232 274.749 -26.6924 155.711 PRESSAVG: 46439000 -41.0915 3.07852 -27.4206 3.07852 34.8104 26.8278 -27.4206 26.8278 8.59174 GPRESSAVG: 46439000 -43.2529 3.35995 -27.9491 3.37722 35.6334 26.7332 -27.2669 26.4607 8.3857 TIMING: 46439000 CPU: 71892.4, 0.00923399/step Wall: 71892.4, 0.00923399/step, 9.13396 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46439000 1883.9979 10461.5741 6848.1583 87.3086 -81019.5186 560.9199 0.0000 0.0000 24504.0482 -36673.5116 311.4006 -61177.5598 -36491.6564 310.6240 -42.6071 -11.5911 351936.2515 0.7702 0.2554 LDB: ============= START OF LOAD BALANCING ============== 71897.7 LDB: ============== END OF LOAD BALANCING =============== 71897.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71897.7 LDB: ============= START OF LOAD BALANCING ============== 71898.1 LDB: Largest compute 1884 load 0.044562 is 13.6% of average load 0.328034 LDB: Average compute 0.011163 is 3.4% of average load 0.328034 LDB: TIME 71898.1 LOAD: AVG 0.328034 MAX 0.352825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71898.1 LOAD: AVG 0.328034 MAX 0.352825 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71898.1 LOAD: AVG 0.328034 MAX 0.345876 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71898.1 LDB: =============== DONE WITH MIGRATION ================ 71898.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46439500 -352.028 172.272 -446.215 172.272 220.944 70.9344 -446.215 70.9344 382.344 GPRESSURE: 46439500 -263.169 145.278 -448.284 70.5568 223.055 30.376 -345.712 162.788 315.555 PRESSAVG: 46439500 -64.972 -6.41463 27.3735 -6.41463 68.4329 23.5799 27.3735 23.5799 7.92023 GPRESSAVG: 46439500 -64.8332 -4.36459 25.4861 -6.49159 67.9951 24.1055 27.8204 22.3503 8.19505 TIMING: 46439500 CPU: 71897.1, 0.00931808/step Wall: 71897.1, 0.00931808/step, 9.21584 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46439500 1925.1663 10401.7734 6849.4083 91.3237 -80954.2940 432.8652 0.0000 0.0000 24410.6910 -36843.0660 310.2142 -61253.7571 -36674.6838 311.5107 83.7535 91.8138 351379.3565 3.7937 3.7857 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 77.0811 -157.42 -45.0651 -157.42 75.5571 205.829 -45.0651 205.829 -410.955 GPRESSURE: 46440000 167.806 -149.85 -128.793 -134.111 -65.4817 121.917 -161.637 220.854 -301.801 PRESSAVG: 46440000 -18.4745 41.5788 -11.4034 41.5788 41.3408 -30.0278 -11.4034 -30.0278 22.8693 GPRESSAVG: 46440000 -18.0365 38.6234 -11.4128 42.5781 42.4758 -33.0006 -11.9056 -29.4253 22.5368 TIMING: 46440000 CPU: 71901.7, 0.00924544/step Wall: 71901.7, 0.00924544/step, 9.14271 hours remaining, 3926.460938 MB of memory 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 1930.5465 10413.1274 6867.3085 90.1595 -81448.4108 695.8641 0.0000 0.0000 24323.7337 -37127.6712 309.1092 -61451.4049 -36955.2798 310.3997 -86.1057 -66.4924 350479.9312 15.2452 15.6587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46440000 PRESSURE: 46440500 -296.05 295.309 81.1024 295.309 -242.695 182.113 81.1024 182.113 19.6121 GPRESSURE: 46440500 -288.799 150.278 42.0717 302.581 -343.613 286.693 153.222 298.632 149.841 PRESSAVG: 46440500 36.3782 18.0423 -62.895 18.0423 3.08052 -34.7943 -62.895 -34.7943 -8.43788 GPRESSAVG: 46440500 34.7547 19.1592 -62.7505 16.5415 3.48089 -34.2019 -65.1995 -35.0633 -8.72537 TIMING: 46440500 CPU: 71906.4, 0.00925753/step Wall: 71906.4, 0.00925753/step, 9.15338 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46440500 1925.2147 10454.6783 6841.2796 95.9991 -81569.4289 680.6261 0.0000 0.0000 24355.1912 -37216.4399 309.5089 -61571.6311 -37043.0739 309.7363 -173.0445 -160.8570 350988.7215 10.3403 9.8368 LDB: ============= START OF LOAD BALANCING ============== 71912.5 LDB: ============== END OF LOAD BALANCING =============== 71912.5 LDB: =============== DONE WITH MIGRATION ================ 71912.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71912.9 LDB: Largest compute 666 load 0.042118 is 12.8% of average load 0.328762 LDB: Average compute 0.011231 is 3.4% of average load 0.328762 LDB: TIME 71912.9 LOAD: AVG 0.328762 MAX 0.365615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71912.9 LOAD: AVG 0.328762 MAX 0.365615 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71912.9 LOAD: AVG 0.328762 MAX 0.346002 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71912.9 LDB: =============== DONE WITH MIGRATION ================ 71912.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46441000 73.6527 398.736 -277.585 398.736 -432.361 -66.3895 -277.585 -66.3895 -634.55 GPRESSURE: 46441000 131.393 303.725 -397.087 229.778 -499.432 -153.007 -204.268 -47.4891 -579.943 PRESSAVG: 46441000 12.425 -34.0273 -8.08129 -34.0273 -22.2194 -35.8365 -8.08129 -35.8365 -12.9658 GPRESSAVG: 46441000 10.8033 -32.1115 -8.02758 -34.3739 -21.2614 -36.8619 -7.44169 -37.7812 -11.8964 TIMING: 46441000 CPU: 71911, 0.00925813/step Wall: 71911, 0.00925813/step, 9.15269 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46441000 1946.0022 10395.5033 6884.9185 99.7989 -81571.0216 623.7587 0.0000 0.0000 24493.7976 -37127.2425 311.2704 -61621.0401 -36945.7270 309.2892 -331.0861 -315.9939 350618.9590 -7.5867 -7.4515 PRESSURE: 46441500 -201.121 11.3025 -60.4532 11.3025 325.28 6.59852 -60.4532 6.59852 -7.01321 GPRESSURE: 46441500 -206.042 -4.08804 22.3529 47.2134 315.571 -17.1545 11.011 86.6395 30.681 PRESSAVG: 46441500 -5.77675 -26.8751 3.13104 -26.8751 -11.0717 13.0848 3.13104 13.0848 -3.22229 GPRESSAVG: 46441500 -6.81456 -28.5017 2.59539 -27.9832 -11.6567 15.8964 3.25897 12.5465 -3.16036 TIMING: 46441500 CPU: 71915.6, 0.00922608/step Wall: 71915.6, 0.00922607/step, 9.11972 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46441500 1906.6667 10442.2065 6906.9441 103.7816 -81579.5463 754.9153 0.0000 0.0000 24414.3996 -37050.6327 310.2614 -61465.0322 -36876.0678 310.1817 39.0487 46.7368 350160.8072 -6.6902 -7.2105 PRESSURE: 46442000 -392.241 73.9045 -179.558 73.9045 439.133 355.941 -179.558 355.941 -207.408 GPRESSURE: 46442000 -281.878 62.5704 26.481 93.1208 340.866 317.193 -252.561 212.604 -172.709 PRESSAVG: 46442000 4.67364 37.9312 -38.1267 37.9312 20.9732 15.5592 -38.1267 15.5592 -8.76412 GPRESSAVG: 46442000 5.20619 37.0449 -39.5515 39.3241 21.076 14.6625 -37.8345 15.545 -7.92974 TIMING: 46442000 CPU: 71920.2, 0.0092256/step Wall: 71920.2, 0.0092256/step, 9.11797 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46442000 1866.6741 10461.1691 6894.3414 83.1900 -81521.3453 685.6115 0.0000 0.0000 24335.2695 -37195.0896 309.2558 -61530.3591 -37020.8692 309.6767 -53.5051 -37.9071 349673.7857 5.6276 6.1175 PRESSURE: 46442500 164.877 -173.324 303.684 -173.324 -91.5821 448.37 303.684 448.37 -568.944 GPRESSURE: 46442500 16.8366 -216.659 395.613 -185.33 92.4848 543.446 400.906 152.307 -578.672 PRESSAVG: 46442500 -46.0905 -9.31268 4.22194 -9.31268 81.3879 17.9289 4.22194 17.9289 32.782 GPRESSAVG: 46442500 -45.2746 -9.68378 3.44339 -8.22476 81.1379 18.3168 3.75381 18.4402 32.5493 TIMING: 46442500 CPU: 71924.8, 0.00926223/step Wall: 71924.8, 0.00926223/step, 9.15288 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46442500 1957.3627 10632.2776 6868.3706 93.8698 -81258.9570 539.7017 0.0000 0.0000 24411.8544 -36755.5201 310.2290 -61167.3746 -36586.0126 311.1633 -165.2164 -156.4501 350640.1554 22.6931 22.8042 LDB: ============= START OF LOAD BALANCING ============== 71927.3 LDB: ============== END OF LOAD BALANCING =============== 71927.3 LDB: =============== DONE WITH MIGRATION ================ 71927.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71927.7 LDB: Largest compute 454 load 0.043631 is 13.3% of average load 0.328891 LDB: Average compute 0.011222 is 3.4% of average load 0.328891 LDB: TIME 71927.7 LOAD: AVG 0.328891 MAX 0.352112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71927.7 LOAD: AVG 0.328891 MAX 0.352112 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71927.7 LOAD: AVG 0.328891 MAX 0.346582 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71927.7 LDB: =============== DONE WITH MIGRATION ================ 71927.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46443000 -635.769 -11.1832 -0.795802 -11.1832 -88.0459 23.0922 -0.795802 23.0922 81.4791 GPRESSURE: 46443000 -524.36 9.32668 -8.06814 114.227 -145.446 -38.67 -149.955 -21.9247 80.2374 PRESSAVG: 46443000 66.7762 -36.432 35.5162 -36.432 -11.3126 -8.78646 35.5162 -8.78646 15.0157 GPRESSAVG: 46443000 68.4594 -33.8903 34.7443 -38.8515 -12.7612 -10.548 32.3329 -10.4804 15.3797 TIMING: 46443000 CPU: 71929.5, 0.00927385/step Wall: 71929.5, 0.00927385/step, 9.16308 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46443000 1920.4882 10501.7286 6922.0252 109.7975 -81355.2423 456.2616 0.0000 0.0000 24385.8232 -37059.1179 309.8982 -61444.9411 -36879.2671 310.5474 -214.1120 -196.5231 350303.5646 23.4931 23.6926 PRESSURE: 46443500 158.328 63.299 260.653 63.299 -26.0944 -70.7999 260.653 -70.7999 23.838 GPRESSURE: 46443500 147.298 42.7167 228.399 103.651 25.4102 -217.028 83.1046 -187.072 31.2171 PRESSAVG: 46443500 -30.4275 5.76634 32.7438 5.76634 -3.7855 -29.71 32.7438 -29.71 -13.1943 GPRESSAVG: 46443500 -30.5703 2.34267 33.2942 6.46355 -3.75859 -31.0552 32.3181 -27.619 -12.2229 TIMING: 46443500 CPU: 71934.1, 0.00927984/step Wall: 71934.1, 0.00927984/step, 9.16771 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46443500 1929.8917 10466.0861 6974.6910 85.1246 -81239.4220 436.5129 0.0000 0.0000 24389.1927 -36957.9232 309.9410 -61347.1158 -36783.3897 309.9790 52.0240 67.9750 349160.9495 -15.8024 -15.5173 PRESSURE: 46444000 -462.371 71.4646 -65.0102 71.4646 -275.388 -49.0581 -65.0102 -49.0581 -196.555 GPRESSURE: 46444000 -429.01 -23.0936 -67.1694 205.772 -232.487 44.6374 61.1784 -96.8734 -147.34 PRESSAVG: 46444000 -42.8997 -20.8372 82.6651 -20.8372 52.5239 -43.9209 82.6651 -43.9209 15.3528 GPRESSAVG: 46444000 -42.9895 -20.1977 83.8093 -21.8161 54.6469 -45.0115 82.8555 -46.2566 14.2632 TIMING: 46444000 CPU: 71938.7, 0.00923684/step Wall: 71938.7, 0.00923684/step, 9.12395 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46444000 1879.1941 10298.9149 6905.1491 79.2591 -81148.3734 493.3889 0.0000 0.0000 24487.8676 -37004.5996 311.1950 -61492.4672 -36820.9449 310.1810 -311.4380 -269.6121 351370.3445 8.3257 8.6402 LDB: ============= START OF LOAD BALANCING ============== 71942.1 LDB: ============== END OF LOAD BALANCING =============== 71942.1 LDB: =============== DONE WITH MIGRATION ================ 71942.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71942.5 LDB: Largest compute 3084 load 0.044297 is 13.5% of average load 0.329155 LDB: Average compute 0.011220 is 3.4% of average load 0.329155 LDB: TIME 71942.5 LOAD: AVG 0.329155 MAX 0.364327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71942.5 LOAD: AVG 0.329155 MAX 0.364327 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71942.5 LOAD: AVG 0.329155 MAX 0.346909 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71942.5 LDB: =============== DONE WITH MIGRATION ================ 71942.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46444500 -186.431 -47.964 -63.3858 -47.964 116.837 -241.731 -63.3858 -241.731 -274.961 GPRESSURE: 46444500 -78.3883 -92.9802 -145.441 -83.3471 131.726 -145.25 -64.6025 -204.707 -372.938 PRESSAVG: 46444500 -6.01611 -32.1627 43.7003 -32.1627 5.20765 27.2083 43.7003 27.2083 15.9617 GPRESSAVG: 46444500 -6.17172 -33.0259 42.6114 -30.6632 2.21143 27.0384 43.8658 28.18 15.8867 TIMING: 46444500 CPU: 71943.4, 0.00923523/step Wall: 71943.4, 0.00923523/step, 9.12107 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46444500 1898.9387 10352.9759 6907.7910 80.7235 -81206.0409 527.8848 0.0000 0.0000 24533.9973 -36903.7297 311.7812 -61437.7270 -36728.5834 309.8434 -114.8517 -106.5334 350664.7771 5.0511 3.9755 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 126.065 -154.692 327.65 -154.692 -353.209 -475.778 327.65 -475.778 -479.393 GPRESSURE: 46445000 14.4397 -75.9126 41.9813 -220.102 -378.363 -289.934 384.698 -292.619 -322.967 PRESSAVG: 46445000 24.7653 -2.21548 58.7181 -2.21548 -2.8216 -23.0391 58.7181 -23.0391 10.0115 GPRESSAVG: 46445000 23.658 0.0239587 57.8503 -2.56113 -4.14413 -20.9401 61.19 -22.6744 9.31559 TIMING: 46445000 CPU: 71948, 0.00925426/step Wall: 71948, 0.00925426/step, 9.13858 hours remaining, 3926.460938 MB of memory 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 1918.1066 10541.4735 6917.6994 80.6206 -81333.4847 646.0524 0.0000 0.0000 24541.0920 -36688.4402 311.8714 -61229.5322 -36515.2233 311.2248 -235.5127 -228.9633 350879.9455 10.6517 9.6098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46445000 PRESSURE: 46445500 -627.94 -76.1442 50.7966 -76.1442 -69.0455 -161.609 50.7966 -161.609 -683.979 GPRESSURE: 46445500 -556.102 -206.641 76.7396 -54.1392 -52.3151 -151.118 19.9007 -188.692 -735.362 PRESSAVG: 46445500 -58.5185 -43.4104 59.3541 -43.4104 -34.7288 -17.5119 59.3541 -17.5119 7.90148 GPRESSAVG: 46445500 -56.843 -45.3163 57.9288 -43.6437 -36.6053 -18.9604 55.5855 -18.7487 9.48411 TIMING: 46445500 CPU: 71952.6, 0.00921728/step Wall: 71952.6, 0.00921728/step, 9.10078 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46445500 1916.0358 10377.7723 6912.2301 83.1098 -81230.4649 463.1171 0.0000 0.0000 24553.6737 -36924.5261 312.0313 -61478.1998 -36740.1874 310.6854 -460.3215 -447.9264 351018.8759 -28.4486 -27.9881 LDB: ============= START OF LOAD BALANCING ============== 71956.9 LDB: ============== END OF LOAD BALANCING =============== 71956.9 LDB: =============== DONE WITH MIGRATION ================ 71956.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71957.3 LDB: Largest compute 3084 load 0.044465 is 13.5% of average load 0.328827 LDB: Average compute 0.011222 is 3.4% of average load 0.328827 LDB: TIME 71957.3 LOAD: AVG 0.328827 MAX 0.358798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71957.3 LOAD: AVG 0.328827 MAX 0.358798 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71957.3 LOAD: AVG 0.328827 MAX 0.346712 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71957.3 LDB: =============== DONE WITH MIGRATION ================ 71957.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46446000 -417.521 -203.345 -534.851 -203.345 -706.342 134.843 -534.851 134.843 -280.474 GPRESSURE: 46446000 -461.833 -249.616 -458.233 -113.736 -551.171 4.14919 -459.919 29.3323 -334.275 PRESSAVG: 46446000 26.3965 -40.9737 28.3073 -40.9737 -25.8689 39.6856 28.3073 39.6856 -27.6267 GPRESSAVG: 46446000 27.3397 -40.2367 28.2891 -40.8228 -26.7997 37.6833 29.9288 39.9544 -26.1615 TIMING: 46446000 CPU: 71957.2, 0.00926783/step Wall: 71957.2, 0.00926783/step, 9.14941 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46446000 1887.8647 10508.2051 6851.8814 90.1943 -81122.3197 430.1395 0.0000 0.0000 24280.6605 -37073.3741 308.5618 -61354.0346 -36895.3247 310.5567 -468.1124 -449.0929 352734.9751 -9.0331 -8.5405 PRESSURE: 46446500 86.27 456.632 37.3232 456.632 -2.7864 -121.095 37.3232 -121.095 196.784 GPRESSURE: 46446500 -7.09685 506.34 2.58126 281.208 106.068 -180.152 -93.1119 -282.122 227.304 PRESSAVG: 46446500 -2.91724 37.2703 -24.5067 37.2703 23.4766 -6.29686 -24.5067 -6.29686 1.02966 GPRESSAVG: 46446500 -1.85055 36.6875 -27.7943 38.6667 23.2838 -3.5335 -25.1794 -6.69725 0.512639 TIMING: 46446500 CPU: 71961.8, 0.00918248/step Wall: 71961.8, 0.00918248/step, 9.06387 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46446500 1865.3039 10516.0780 6843.3678 93.0615 -81007.9996 628.4023 0.0000 0.0000 24300.6917 -36761.0944 308.8164 -61061.7861 -36580.4553 310.0407 93.4224 108.7584 352000.3242 7.1963 7.3153 PRESSURE: 46447000 145.357 -102.466 171.537 -102.466 -161.978 64.67 171.537 64.67 -750.321 GPRESSURE: 46447000 92.0272 -112.736 123.219 -184.801 -159.987 172.065 167.958 214.608 -720.277 PRESSAVG: 46447000 21.8071 20.8142 -2.52869 20.8142 -36.9502 0.530803 -2.52869 0.530803 -23.9673 GPRESSAVG: 46447000 19.9327 20.6633 1.91861 20.1242 -36.9576 0.362844 -5.58434 -0.239615 -23.8975 TIMING: 46447000 CPU: 71966.4, 0.00917529/step Wall: 71966.4, 0.00917529/step, 9.0555 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46447000 1865.7213 10478.6315 6879.7942 87.8246 -81190.1632 632.2731 0.0000 0.0000 24290.6636 -36955.2549 308.6889 -61245.9185 -36777.6322 310.5336 -255.6473 -262.7456 351506.5688 -13.0368 -13.6408 LDB: ============= START OF LOAD BALANCING ============== 71971.6 LDB: ============== END OF LOAD BALANCING =============== 71971.6 LDB: =============== DONE WITH MIGRATION ================ 71971.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71972 LDB: Largest compute 3083 load 0.043867 is 13.3% of average load 0.329304 LDB: Average compute 0.011234 is 3.4% of average load 0.329304 LDB: TIME 71972 LOAD: AVG 0.329304 MAX 0.357387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71972 LOAD: AVG 0.329304 MAX 0.357387 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71972 LOAD: AVG 0.329304 MAX 0.34708 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71972 LDB: =============== DONE WITH MIGRATION ================ 71972 Info: useSync: 1 useProxySync: 0 PRESSURE: 46447500 165.735 148.335 -54.7435 148.335 313.476 227.165 -54.7435 227.165 -259.902 GPRESSURE: 46447500 12.341 71.2295 -17.2191 261.928 454.087 144.133 -6.82604 379.378 -219.322 PRESSAVG: 46447500 -12.8048 4.24715 15.8207 4.24715 -0.744196 52.7768 15.8207 52.7768 13.4182 GPRESSAVG: 46447500 -12.6564 5.05119 14.4937 5.17648 -2.40972 52.1849 16.2559 52.756 13.3488 TIMING: 46447500 CPU: 71971, 0.00920977/step Wall: 71971, 0.00920977/step, 9.08825 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46447500 1882.9347 10442.2554 6879.0534 87.1388 -81481.2031 654.5684 0.0000 0.0000 24292.2580 -37242.9943 308.7092 -61535.2524 -37067.3127 309.3473 73.1030 82.3688 350042.9712 -0.0436 -0.5724 PRESSURE: 46448000 69.7389 -101.483 158.013 -101.483 -283.015 -31.236 158.013 -31.236 253.148 GPRESSURE: 46448000 97.7811 -132.151 29.8953 -5.66333 -212.491 59.5801 180.483 62.9562 225.535 PRESSAVG: 46448000 20.4519 -18.7124 80.0497 -18.7124 -39.2921 -7.64083 80.0497 -7.64083 14.0718 GPRESSAVG: 46448000 21.8775 -18.9264 79.3191 -20.1459 -38.1294 -8.73248 80.5039 -8.87385 12.3124 TIMING: 46448000 CPU: 71975.6, 0.0092453/step Wall: 71975.6, 0.00924531/step, 9.12204 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46448000 1871.5814 10539.8183 6899.1003 99.2455 -81430.5914 538.0350 0.0000 0.0000 24514.7151 -36968.0957 311.5362 -61482.8108 -36781.0940 309.4595 13.2907 36.9420 349281.4893 -1.5895 -1.3132 PRESSURE: 46448500 571.379 347.683 232.734 347.683 93.9859 209.081 232.734 209.081 130.827 GPRESSURE: 46448500 572.886 430.013 324.062 363.648 134.155 228.241 134.218 123.719 178.949 PRESSAVG: 46448500 46.3976 -2.53677 52.3911 -2.53677 -8.74567 0.0854222 52.3911 0.0854223 24.2104 GPRESSAVG: 46448500 46.3124 -3.28697 51.487 -3.00324 -11.7052 -0.462276 52.2242 1.35545 27.1154 TIMING: 46448500 CPU: 71980.3, 0.00926966/step Wall: 71980.3, 0.00926966/step, 9.14478 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46448500 1905.8198 10467.4862 6916.7323 88.9068 -81544.7460 698.8634 0.0000 0.0000 24512.4395 -36954.4980 311.5073 -61466.9375 -36770.7594 311.2203 265.3972 295.3300 350275.9404 20.6208 20.5742 LDB: ============= START OF LOAD BALANCING ============== 71986.4 LDB: ============== END OF LOAD BALANCING =============== 71986.4 LDB: =============== DONE WITH MIGRATION ================ 71986.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71986.8 LDB: Largest compute 3083 load 0.041890 is 12.7% of average load 0.328964 LDB: Average compute 0.011217 is 3.4% of average load 0.328964 LDB: TIME 71986.8 LOAD: AVG 0.328964 MAX 0.353817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 71986.8 LOAD: AVG 0.328964 MAX 0.353817 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 71986.8 LOAD: AVG 0.328964 MAX 0.346663 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 71986.8 LDB: =============== DONE WITH MIGRATION ================ 71986.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46449000 390.653 -47.124 57.8944 -47.124 622.563 -95.4664 57.8944 -95.4664 284.919 GPRESSURE: 46449000 440.516 -41.746 76.1382 -75.5288 708.96 -116.171 17.6177 -32.5434 209.113 PRESSAVG: 46449000 76.2514 8.38667 6.81137 8.38667 -27.7227 28.2984 6.81137 28.2984 -3.24368 GPRESSAVG: 46449000 77.3615 9.018 6.78026 7.48939 -26.1821 28.9581 6.05842 28.0405 -2.09827 TIMING: 46449000 CPU: 71984.9, 0.00930038/step Wall: 71984.9, 0.00930039/step, 9.1738 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46449000 1849.4165 10450.6287 6885.9226 93.0032 -81565.1799 796.1148 0.0000 0.0000 24341.9370 -37148.1571 309.3405 -61490.0940 -36977.3421 310.1623 432.7119 452.8631 350721.3679 15.0950 16.3604 PRESSURE: 46449500 638.23 6.13923 -62.7758 6.13923 395.775 30.0486 -62.7758 30.0486 142.297 GPRESSURE: 46449500 520.291 -64.8898 -42.3939 136.886 460.965 -4.21091 -84.5051 6.36406 224.551 PRESSAVG: 46449500 52.3888 15.8716 72.8456 15.8716 -15.5899 83.8053 72.8456 83.8053 1.28036 GPRESSAVG: 46449500 53.0079 13.5397 72.4568 17.3257 -16.5835 82.9674 73.1302 84.1123 3.68837 TIMING: 46449500 CPU: 71989.5, 0.0092123/step Wall: 71989.5, 0.0092123/step, 9.08563 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46449500 1922.6229 10583.6953 6900.6994 99.2667 -81784.1282 819.8482 0.0000 0.0000 24263.7420 -37194.2537 308.3468 -61457.9957 -37022.3908 309.8473 392.1004 401.9356 349845.8460 12.6931 13.3709 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 -539.648 -103.395 -172.246 -103.395 157.987 39.8729 -172.246 39.8729 282.899 GPRESSURE: 46450000 -403.132 -51.8276 -234.718 -75.1921 234.321 50.2785 -105.478 98.8351 162.866 PRESSAVG: 46450000 11.6 10.5204 95.0839 10.5204 -1.09361 32.0936 95.0839 32.0936 9.68303 GPRESSAVG: 46450000 13.1154 9.4707 95.3827 10.6931 0.913264 30.5819 93.8014 31.6998 7.93918 TIMING: 46450000 CPU: 71994.2, 0.00932093/step Wall: 71994.2, 0.00932093/step, 9.19147 hours remaining, 3926.460938 MB of memory 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 1911.0466 10532.5187 6896.2933 84.3895 -81632.6602 511.9352 0.0000 0.0000 24450.0980 -37246.3789 310.7150 -61696.4769 -37078.4453 310.8721 -32.9204 -1.9815 349551.3425 6.7298 7.3226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46450000 PRESSURE: 46450500 588.969 62.6801 -20.1392 62.6801 510.472 214.985 -20.1392 214.985 430.71 GPRESSURE: 46450500 567.39 197.16 -38.3026 -48.6449 623.179 220.66 75.002 25.8975 405.326 PRESSAVG: 46450500 -8.48868 -43.8082 7.33356 -43.8082 -4.66348 -9.60518 7.33356 -9.60518 -6.29832 GPRESSAVG: 46450500 -7.81464 -45.6103 5.79394 -45.6566 -4.78677 -10.4103 7.32836 -8.27092 -5.95811 TIMING: 46450500 CPU: 71998.8, 0.00922781/step Wall: 71998.8, 0.00922781/step, 9.09836 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46450500 1897.6559 10477.5903 6886.3300 92.9383 -81885.7915 841.0287 0.0000 0.0000 24312.3320 -37377.9163 308.9643 -61690.2483 -37206.1185 309.2850 510.0502 531.9648 349502.7149 -6.4835 -6.1865 LDB: ============= START OF LOAD BALANCING ============== 72001.3 LDB: ============== END OF LOAD BALANCING =============== 72001.3 LDB: =============== DONE WITH MIGRATION ================ 72001.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72001.6 LDB: Largest compute 454 load 0.042893 is 13.0% of average load 0.329281 LDB: Average compute 0.011224 is 3.4% of average load 0.329281 LDB: TIME 72001.6 LOAD: AVG 0.329281 MAX 0.360998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72001.6 LOAD: AVG 0.329281 MAX 0.360998 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72001.6 LOAD: AVG 0.329281 MAX 0.347134 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72001.6 LDB: =============== DONE WITH MIGRATION ================ 72001.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46451000 84.8854 79.6787 -175.929 79.6787 -2.1611 -96.265 -175.929 -96.265 394.779 GPRESSURE: 46451000 122.39 94.818 -72.3616 -138.106 20.6026 -150.079 -158.488 -45.6611 373.427 PRESSAVG: 46451000 25.3501 -27.2935 0.277632 -27.2935 -47.5843 -15.2642 0.277632 -15.2642 -0.717386 GPRESSAVG: 46451000 25.2036 -23.0873 1.41468 -26.984 -47.5637 -15.3079 -0.94842 -15.8815 -1.81624 TIMING: 46451000 CPU: 72003.4, 0.0092927/step Wall: 72003.4, 0.00929271/step, 9.16106 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46451000 1921.5208 10370.2687 6871.8393 96.7080 -81655.7756 623.2000 0.0000 0.0000 24199.3058 -37572.9330 307.5279 -61772.2389 -37399.2454 310.0130 159.1676 172.1400 348835.6764 -7.6506 -8.0588 PRESSURE: 46451500 389.545 89.3113 365.75 89.3113 329.947 -305.705 365.75 -305.705 60.3687 GPRESSURE: 46451500 288.774 117.029 146.191 90.0032 476.238 -213.829 272.125 -160.011 94.6987 PRESSAVG: 46451500 15.616 -47.695 2.17598 -47.695 -1.16542 -9.34877 2.17598 -9.34877 -20.5859 GPRESSAVG: 46451500 16.5155 -46.2559 0.449965 -47.3897 -1.47285 -7.44353 1.57007 -8.74896 -21.3685 TIMING: 46451500 CPU: 72008.1, 0.00929112/step Wall: 72008.1, 0.00929112/step, 9.15821 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46451500 1940.7664 10445.1670 6910.1234 80.2231 -82094.1451 856.7948 0.0000 0.0000 24404.4282 -37456.6421 310.1346 -61861.0703 -37281.5204 309.8787 259.9537 286.5704 348966.8711 -2.0451 -2.1086 PRESSURE: 46452000 -14.7275 262.317 -137.035 262.317 152.398 156.316 -137.035 156.316 -162.811 GPRESSURE: 46452000 91.1132 286.313 -342.429 333.318 132.228 205.481 -98.4443 164.344 -192.63 PRESSAVG: 46452000 31.7283 -10.1907 -19.2651 -10.1907 -50.8874 27.079 -19.2651 27.079 -9.41219 GPRESSAVG: 46452000 31.4308 -9.27917 -18.724 -10.9583 -51.1798 26.0272 -20.0207 28.1261 -11.3076 TIMING: 46452000 CPU: 72012.7, 0.00923669/step Wall: 72012.7, 0.00923669/step, 9.10327 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46452000 1879.6624 10536.1073 6922.3384 81.6907 -81458.9902 611.3409 0.0000 0.0000 24468.3586 -36959.4918 310.9471 -61427.8505 -36783.4764 309.9979 -8.3799 10.2369 349410.1877 -9.5238 -10.3522 LDB: ============= START OF LOAD BALANCING ============== 72016.1 LDB: ============== END OF LOAD BALANCING =============== 72016.1 LDB: =============== DONE WITH MIGRATION ================ 72016.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72016.5 LDB: Largest compute 798 load 0.044286 is 13.5% of average load 0.328236 LDB: Average compute 0.011214 is 3.4% of average load 0.328236 LDB: TIME 72016.5 LOAD: AVG 0.328236 MAX 0.353488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72016.5 LOAD: AVG 0.328236 MAX 0.353488 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72016.5 LOAD: AVG 0.328236 MAX 0.34599 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72016.5 LDB: =============== DONE WITH MIGRATION ================ 72016.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46452500 -627.007 -286.668 231.906 -286.668 -52.7389 260.775 231.906 260.775 -380.417 GPRESSURE: 46452500 -491.245 -250.644 336.453 -354.571 -109.835 308.558 221.546 238.543 -418.186 PRESSAVG: 46452500 18.0767 12.1667 -4.46497 12.1667 -46.0622 2.38002 -4.46497 2.38002 -6.65175 GPRESSAVG: 46452500 17.9128 11.6907 -3.92878 13.1238 -45.6802 4.49804 -6.44341 0.8714 -6.90293 TIMING: 46452500 CPU: 72017.3, 0.00920706/step Wall: 72017.3, 0.00920706/step, 9.07279 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46452500 1953.0264 10467.6918 6870.7301 104.1707 -81560.3710 557.9673 0.0000 0.0000 24566.9692 -37039.8155 312.2002 -61606.7846 -36859.5845 311.2931 -353.3876 -339.7552 350054.3452 -11.5458 -11.5568 PRESSURE: 46453000 317.212 -100.157 113.455 -100.157 -27.6045 -40.1956 113.455 -40.1956 253.032 GPRESSURE: 46453000 378.852 -163.624 128.5 -161.392 100.745 -313.485 125.79 169.047 188.536 PRESSAVG: 46453000 49.3878 -56.4498 18.3166 -56.4498 -50.5721 36.0174 18.3166 36.0174 -14.6021 GPRESSAVG: 46453000 49.3332 -56.936 16.9385 -56.3358 -50.6545 33.7265 18.8806 37.951 -14.3905 TIMING: 46453000 CPU: 72021.9, 0.00920954/step Wall: 72021.9, 0.00920955/step, 9.07396 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46453000 1899.5473 10516.1150 6894.3080 83.8648 -81547.8727 702.2467 0.0000 0.0000 24294.5376 -37157.2532 308.7381 -61451.7908 -36987.4083 311.0404 180.8796 222.7110 350740.4489 -5.2621 -5.2373 PRESSURE: 46453500 495.509 -17.7466 -33.9712 -17.7466 56.2991 5.89021 -33.9712 5.89021 205.512 GPRESSURE: 46453500 517.198 15.8197 -38.423 -54.2034 154.868 25.7821 -38.5861 -158.481 144.761 PRESSAVG: 46453500 42.9045 -58.2912 -37.5127 -58.2912 -55.6115 24.4586 -37.5127 24.4586 -28.2548 GPRESSAVG: 46453500 43.7979 -57.2548 -38.5843 -60.5551 -56.762 25.6988 -37.2619 24.0175 -27.4258 TIMING: 46453500 CPU: 72026.5, 0.00922821/step Wall: 72026.5, 0.00922821/step, 9.09107 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46453500 1930.3382 10484.6204 6920.4009 97.4617 -81752.8105 786.3049 0.0000 0.0000 24455.8721 -37077.8123 310.7884 -61533.6845 -36910.8379 309.3399 252.4401 272.2755 349976.0905 -13.6540 -13.4633 LDB: ============= START OF LOAD BALANCING ============== 72030.8 LDB: ============== END OF LOAD BALANCING =============== 72030.8 LDB: =============== DONE WITH MIGRATION ================ 72030.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72031.2 LDB: Largest compute 3084 load 0.043844 is 13.3% of average load 0.329044 LDB: Average compute 0.011213 is 3.4% of average load 0.329044 LDB: TIME 72031.2 LOAD: AVG 0.329044 MAX 0.353446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72031.2 LOAD: AVG 0.329044 MAX 0.353446 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72031.2 LOAD: AVG 0.329044 MAX 0.346726 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72031.2 LDB: =============== DONE WITH MIGRATION ================ 72031.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46454000 719.774 51.0267 -56.5492 51.0267 -112.929 57.6409 -56.5492 57.6409 88.0959 GPRESSURE: 46454000 539.383 73.6154 -33.3068 -28.1843 -107.073 95.2055 21.0446 122.967 292.393 PRESSAVG: 46454000 70.136 2.14006 -1.69481 2.14006 -135.774 87.7084 -1.69481 87.7084 13.6218 GPRESSAVG: 46454000 68.5189 2.35945 -0.862251 2.28439 -137.456 87.6155 -0.837716 88.0616 13.8929 TIMING: 46454000 CPU: 72031.2, 0.00925017/step Wall: 72031.2, 0.00925017/step, 9.11142 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46454000 1931.0674 10390.5116 6858.2371 97.1931 -81624.8498 782.0591 0.0000 0.0000 24519.9492 -37045.8324 311.6027 -61565.7816 -36871.9729 310.4830 231.6469 241.5675 349321.0220 -17.3389 -18.3479 PRESSURE: 46454500 298.962 -158.026 135.702 -158.026 54.8182 -338.408 135.702 -338.408 286.119 GPRESSURE: 46454500 411.098 -260.094 218.862 -85.9949 38.7895 -274.762 -16.7803 -298.947 306.732 PRESSAVG: 46454500 87.8624 26.2505 59.727 26.2505 -22.6433 66.827 59.727 66.827 3.33288 GPRESSAVG: 46454500 89.5502 26.365 59.6171 24.0255 -22.0919 68.4064 59.4731 65.2548 2.85605 TIMING: 46454500 CPU: 72035.8, 0.00926311/step Wall: 72035.8, 0.00926311/step, 9.12288 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46454500 1867.8390 10508.8224 6837.7331 83.5983 -81473.2375 639.8550 0.0000 0.0000 24481.7624 -37053.6273 311.1174 -61535.3897 -36880.1104 310.8088 213.2998 252.2065 350167.3402 22.8507 23.4381 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 -97.6986 -238.041 176.748 -238.041 -176.583 -55.7009 176.748 -55.7009 -200.714 GPRESSURE: 46455000 92.6978 -215.27 117.082 -322.881 -325.161 -103.289 190.503 89.3754 -109.752 PRESSAVG: 46455000 4.24476 -42.0775 -24.2961 -42.0775 -64.8311 -14.7751 -24.2961 -14.7751 -4.85976 GPRESSAVG: 46455000 3.30125 -42.2821 -26.7822 -43.7066 -66.7698 -15.6933 -23.9362 -12.4991 -4.71866 TIMING: 46455000 CPU: 72040.4, 0.00928509/step Wall: 72040.4, 0.00928509/step, 9.14323 hours remaining, 3926.460938 MB of memory 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 1871.0744 10342.3036 6897.9280 82.8056 -81414.5513 637.7027 0.0000 0.0000 24473.1151 -37109.6219 311.0075 -61582.7370 -36928.3723 310.7832 -158.3320 -114.0714 350808.3584 -21.8154 -22.7291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46455000 LDB: ============= START OF LOAD BALANCING ============== 72045.7 LDB: ============== END OF LOAD BALANCING =============== 72045.7 LDB: =============== DONE WITH MIGRATION ================ 72045.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72046 LDB: Largest compute 3083 load 0.044882 is 13.7% of average load 0.327640 LDB: Average compute 0.011215 is 3.4% of average load 0.327640 LDB: TIME 72046 LOAD: AVG 0.32764 MAX 0.353142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72046 LOAD: AVG 0.32764 MAX 0.353142 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72046 LOAD: AVG 0.32764 MAX 0.344968 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72046 LDB: =============== DONE WITH MIGRATION ================ 72046 Info: useSync: 1 useProxySync: 0 PRESSURE: 46455500 509.69 -53.389 -259.098 -53.389 -142.111 56.3804 -259.098 56.3804 -94.5043 GPRESSURE: 46455500 524.489 -74.0812 -247.604 -83.0488 -201.141 91.1198 -226.871 24.7756 27.9878 PRESSAVG: 46455500 76.6454 -57.5801 44.3531 -57.5801 -38.4979 17.7699 44.3531 17.7699 -17.8136 GPRESSAVG: 46455500 76.7702 -57.3299 44.7515 -56.2522 -39.7849 18.9864 43.468 17.7218 -18.6368 TIMING: 46455500 CPU: 72045.1, 0.00925968/step Wall: 72045.1, 0.00925968/step, 9.11693 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46455500 1842.8322 10542.1258 6852.3430 90.8201 -81686.5394 779.1035 0.0000 0.0000 24271.0719 -37308.2429 308.4399 -61579.3147 -37128.6223 309.9119 91.0246 117.1120 349915.1612 6.7780 6.1162 PRESSURE: 46456000 19.5598 -151.329 -184.965 -151.329 301.057 170.434 -184.965 170.434 365.033 GPRESSURE: 46456000 187.433 -233.925 -125.519 -35.4716 229.289 297.919 -221.249 167.171 335.107 PRESSAVG: 46456000 35.1642 -52.6565 -25.9654 -52.6565 59.3974 -9.46735 -25.9654 -9.46735 -3.83427 GPRESSAVG: 46456000 34.9195 -52.8986 -24.5648 -52.9249 59.2977 -8.9373 -27.4034 -10.9087 -2.51481 TIMING: 46456000 CPU: 72049.7, 0.00920766/step Wall: 72049.7, 0.00920766/step, 9.06443 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46456000 1859.9136 10412.5362 6934.1448 88.4857 -81694.5632 715.2181 0.0000 0.0000 24467.8301 -37216.4347 310.9404 -61684.2648 -37035.6962 309.2386 228.5497 250.6097 348585.5800 30.2424 30.5675 PRESSURE: 46456500 -166.325 -104.91 -150.388 -104.91 425.114 -68.0041 -150.388 -68.0041 144.394 GPRESSURE: 46456500 -208.889 54.0997 20.0766 32.0358 356.485 29.8209 -32.1761 -85.4285 291.316 PRESSAVG: 46456500 -20.3417 -27.0429 -10.7134 -27.0429 -4.0178 2.34222 -10.7134 2.34222 -41.0077 GPRESSAVG: 46456500 -20.7529 -25.8654 -9.49077 -27.3023 -4.21341 3.35936 -12.0234 3.00919 -40.8147 TIMING: 46456500 CPU: 72054.3, 0.00925834/step Wall: 72054.3, 0.00925834/step, 9.11304 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46456500 1885.8687 10328.0984 6872.4228 102.3027 -81776.9007 848.2313 0.0000 0.0000 24334.5940 -37405.3829 309.2472 -61739.9768 -37222.7768 309.6487 134.3945 146.3040 350060.0420 -21.7891 -21.9270 LDB: ============= START OF LOAD BALANCING ============== 72060.5 LDB: ============== END OF LOAD BALANCING =============== 72060.5 LDB: =============== DONE WITH MIGRATION ================ 72060.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72060.9 LDB: Largest compute 454 load 0.045896 is 14.0% of average load 0.328153 LDB: Average compute 0.011242 is 3.4% of average load 0.328153 LDB: TIME 72060.9 LOAD: AVG 0.328153 MAX 0.358468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72060.9 LOAD: AVG 0.328153 MAX 0.358468 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72060.9 LOAD: AVG 0.328153 MAX 0.345963 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72060.9 LDB: =============== DONE WITH MIGRATION ================ 72060.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46457000 295.841 19.2415 205.442 19.2415 -697.481 -53.1256 205.442 -53.1256 -181.606 GPRESSURE: 46457000 285.466 -13.6687 150.867 122.609 -614.326 34.0952 23.9952 -180.564 -224.72 PRESSAVG: 46457000 81.7461 -26.7218 -42.5042 -26.7218 -76.9811 53.9829 -42.5042 53.9829 16.5307 GPRESSAVG: 46457000 82.9388 -25.6535 -44.0602 -26.8847 -76.1357 53.6227 -41.3315 53.0874 16.3549 TIMING: 46457000 CPU: 72059, 0.00933506/step Wall: 72059, 0.00933506/step, 9.18726 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46457000 1879.2613 10527.9947 6893.8818 80.0618 -81590.1066 669.1169 0.0000 0.0000 24333.2965 -37206.4935 309.2307 -61539.7901 -37032.3547 308.9887 -194.4153 -184.5266 348621.0565 7.0986 7.7193 PRESSURE: 46457500 311.754 3.6857 185.635 3.6857 529.79 338.44 185.635 338.44 549.546 GPRESSURE: 46457500 345.062 -78.7408 144.894 -49.0073 507.976 268.618 34.3609 -55.8526 572.766 PRESSAVG: 46457500 50.7944 -2.6796 1.3929 -2.6796 -83.0929 -14.0744 1.3929 -14.0744 6.15066 GPRESSAVG: 46457500 51.819 -4.11216 0.929035 -3.22512 -83.9607 -12.9101 1.97182 -12.6363 3.00818 TIMING: 46457500 CPU: 72063.6, 0.0092069/step Wall: 72063.6, 0.0092069/step, 9.05985 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46457500 1895.3217 10471.0855 6888.9394 90.6861 -81703.5034 756.4704 0.0000 0.0000 24467.8334 -37133.1669 310.9404 -61601.0003 -36956.5165 309.5287 463.6967 475.2682 349637.3877 -8.7159 -9.7112 PRESSURE: 46458000 -108.813 241.757 190.462 241.757 -206.646 163.71 190.462 163.71 386.711 GPRESSURE: 46458000 -84.6775 434.62 128.793 263.241 -165.373 155.472 140.777 233.803 410.944 PRESSAVG: 46458000 25.0246 -59.9657 57.1463 -59.9657 -2.53576 41.3374 57.1463 41.3374 -1.36377 GPRESSAVG: 46458000 24.7404 -59.9076 58.4514 -61.0039 -1.3866 40.3846 56.3405 41.6765 -0.692628 TIMING: 46458000 CPU: 72068.2, 0.00937066/step Wall: 72068.2, 0.00937066/step, 9.21969 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46458000 1912.8443 10487.4097 6839.8261 95.0624 -81355.9728 469.5412 0.0000 0.0000 24529.4397 -37021.8495 311.7233 -61551.2892 -36844.3095 311.2131 23.7506 53.6311 349983.8801 7.0417 7.5537 PRESSURE: 46458500 59.3596 -71.3238 49.2763 -71.3238 -61.4115 -158.434 49.2763 -158.434 161.733 GPRESSURE: 46458500 -19.7821 11.7081 67.4927 -6.35096 -85.3997 -123.081 111.084 -232.187 318.42 PRESSAVG: 46458500 -9.44603 -44.7647 64.2121 -44.7647 -0.265517 41.5257 64.2121 41.5257 0.821088 GPRESSAVG: 46458500 -11.8353 -47.0087 63.6009 -44.3738 -0.919086 41.7297 65.1549 41.6135 1.9445 TIMING: 46458500 CPU: 72072.9, 0.00924534/step Wall: 72072.9, 0.00924534/step, 9.09511 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46458500 1834.0360 10525.8536 6897.7426 97.4107 -81366.7531 598.2803 0.0000 0.0000 24230.3084 -37183.1215 307.9219 -61413.4298 -37001.8738 310.5632 53.2270 71.0794 350379.1167 -2.9635 -3.6033 LDB: ============= START OF LOAD BALANCING ============== 72075.3 LDB: ============== END OF LOAD BALANCING =============== 72075.3 LDB: =============== DONE WITH MIGRATION ================ 72075.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72075.7 LDB: Largest compute 3084 load 0.048457 is 14.8% of average load 0.328142 LDB: Average compute 0.011200 is 3.4% of average load 0.328142 LDB: TIME 72075.7 LOAD: AVG 0.328142 MAX 0.351443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72075.7 LOAD: AVG 0.328142 MAX 0.351443 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72075.7 LOAD: AVG 0.328142 MAX 0.345759 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72075.7 LDB: =============== DONE WITH MIGRATION ================ 72075.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46459000 724.846 -217.028 252.417 -217.028 307.305 -226.039 252.417 -226.039 -95.7016 GPRESSURE: 46459000 805.235 -258.519 149.747 -259.848 279.049 -219.151 315.999 7.86356 -114.754 PRESSAVG: 46459000 -6.85088 -62.7822 48.3235 -62.7822 -12.5419 2.78503 48.3235 2.78503 18.4684 GPRESSAVG: 46459000 -6.9565 -61.7045 48.94 -63.4748 -11.0471 3.00985 48.6324 1.35249 18.1735 TIMING: 46459000 CPU: 72077.5, 0.00929899/step Wall: 72077.5, 0.00929899/step, 9.14659 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46459000 1851.4246 10469.8936 6879.3680 92.9243 -81904.7528 925.5501 0.0000 0.0000 24550.5128 -37135.0793 311.9911 -61685.5921 -36970.1569 309.9475 312.1498 323.1766 349050.2113 -0.3081 0.0566 PRESSURE: 46459500 -435.446 -83.4592 18.1111 -83.4592 118.744 213.581 18.1111 213.581 -311.135 GPRESSURE: 46459500 -359.411 -86.8135 -111.776 25.8425 85.5289 52.6556 -37.9279 156.308 -317.156 PRESSAVG: 46459500 6.4506 -67.2038 30.1715 -67.2038 15.2957 14.407 30.1715 14.407 10.464 GPRESSAVG: 46459500 5.55855 -68.1006 29.7002 -69.8048 13.8512 12.3567 29.719 13.7582 11.5431 TIMING: 46459500 CPU: 72082.2, 0.00928489/step Wall: 72082.2, 0.00928489/step, 9.13143 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46459500 1945.0563 10547.4043 6894.5329 91.2295 -81589.4528 635.3198 0.0000 0.0000 24205.8409 -37270.0691 307.6110 -61475.9100 -37095.7170 309.8132 -209.2787 -197.0124 349714.4720 10.7368 10.3176 PRESSURE: 46460000 595.202 -42.3083 -187.724 -42.3083 158.294 80.2812 -187.724 80.2812 301.922 GPRESSURE: 46460000 447.231 -273.913 -84.356 -181.114 270.471 29.1881 -107.041 -53.1752 421.623 PRESSAVG: 46460000 113.162 -33.8836 45.8256 -33.8836 -50.6298 6.81021 45.8256 6.81021 11.9514 GPRESSAVG: 46460000 113.867 -33.191 46.0491 -34.6178 -50.5403 9.85891 48.7181 4.70481 10.3014 TIMING: 46460000 CPU: 72086.8, 0.00922238/step Wall: 72086.8, 0.00922238/step, 9.06868 hours remaining, 3926.460938 MB of memory 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 1957.0900 10402.5080 6884.4491 102.5721 -81437.3305 657.7057 0.0000 0.0000 24440.6070 -36992.3986 310.5944 -61433.0056 -36806.6053 309.6883 351.8057 379.7750 350432.1147 24.8280 24.5428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46460000 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 LDB: ============= START OF LOAD BALANCING ============== 72090.2 LDB: ============== END OF LOAD BALANCING =============== 72090.2 LDB: =============== DONE WITH MIGRATION ================ 72090.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72090.5 LDB: Largest compute 454 load 0.045050 is 13.7% of average load 0.329702 LDB: Average compute 0.011241 is 3.4% of average load 0.329702 LDB: TIME 72090.5 LOAD: AVG 0.329702 MAX 0.352271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72090.5 LOAD: AVG 0.329702 MAX 0.352271 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72090.5 LOAD: AVG 0.329702 MAX 0.347106 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72090.5 LDB: =============== DONE WITH MIGRATION ================ 72090.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46460500 -61.2332 -205.072 130.021 -205.072 -476.673 -98.0311 130.021 -98.0311 -479.424 GPRESSURE: 46460500 -47.7392 -423.893 -30.8512 -196.8 -460.506 -100.256 -108.997 -94.0214 -419.994 PRESSAVG: 46460500 -22.4171 -49.3245 20.2282 -49.3245 11.9481 33.5677 20.2282 33.5677 23.8294 GPRESSAVG: 46460500 -21.3662 -49.1041 20.6741 -47.5242 10.397 33.2723 17.957 34.4181 24.2213 TIMING: 46460500 CPU: 72091.4, 0.00924356/step Wall: 72091.4, 0.00924356/step, 9.08822 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46460500 1915.3235 10504.0294 6881.1921 103.4718 -81393.2977 529.9242 0.0000 0.0000 24394.4370 -37064.9197 310.0077 -61459.3567 -36882.4972 310.5463 -339.1101 -309.4131 349420.8361 4.4535 4.4174 PRESSURE: 46461000 7.54273 -17.1381 -138.73 -17.1381 174.876 138.014 -138.73 138.014 194.795 GPRESSURE: 46461000 253.32 173.897 -169.04 -63.157 6.19777 222.429 -56.1979 108.912 193.394 PRESSAVG: 46461000 10.0859 -48.4695 15.8569 -48.4695 -10.8549 15.4235 15.8569 15.4235 -24.9994 GPRESSAVG: 46461000 9.93676 -48.6676 16.6476 -48.0912 -10.8903 15.8175 17.441 14.5967 -25.5922 TIMING: 46461000 CPU: 72096, 0.00925341/step Wall: 72096, 0.00925341/step, 9.09662 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46461000 1947.7769 10490.8833 6882.2002 98.3147 -81569.8911 685.7397 0.0000 0.0000 24445.2835 -37019.6927 310.6538 -61464.9763 -36842.8957 311.1881 125.7379 150.9706 348822.9545 -8.5895 -8.8486 PRESSURE: 46461500 747.086 -198.731 -118.063 -198.731 116.573 353.552 -118.063 353.552 413.927 GPRESSURE: 46461500 752.096 -124.261 -134.344 -138.68 37.3301 398.598 -321.04 296.423 524.236 PRESSAVG: 46461500 -32.1493 -15.7585 43.0556 -15.7585 -33.2559 66.416 43.0556 66.416 0.119433 GPRESSAVG: 46461500 -30.9223 -15.6493 43.6446 -15.3464 -33.1029 68.4795 44.8011 64.2907 -0.066395 TIMING: 46461500 CPU: 72100.6, 0.00922717/step Wall: 72100.6, 0.00922717/step, 9.06954 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46461500 1874.6488 10476.4608 6875.2337 83.8347 -81505.4493 685.7484 0.0000 0.0000 24428.4239 -37081.0990 310.4396 -61509.5229 -36896.8061 310.5491 425.8620 437.8874 349034.9225 -21.7619 -21.3639 LDB: ============= START OF LOAD BALANCING ============== 72104.9 LDB: ============== END OF LOAD BALANCING =============== 72104.9 LDB: =============== DONE WITH MIGRATION ================ 72105 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72105.3 LDB: Largest compute 3083 load 0.046382 is 14.1% of average load 0.328358 LDB: Average compute 0.011186 is 3.4% of average load 0.328358 LDB: TIME 72105.3 LOAD: AVG 0.328358 MAX 0.353652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72105.3 LOAD: AVG 0.328358 MAX 0.353652 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72105.3 LOAD: AVG 0.328358 MAX 0.345235 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72105.3 LDB: =============== DONE WITH MIGRATION ================ 72105.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46462000 216.416 160.535 77.4211 160.535 70.6268 -123.578 77.4211 -123.578 339.895 GPRESSURE: 46462000 283.178 124.165 53.4331 317.763 162.973 -17.4798 12.2479 -48.1392 228.169 PRESSAVG: 46462000 -22.2475 -42.2205 8.48261 -42.2205 15.9547 69.2124 8.48261 69.2124 4.96676 GPRESSAVG: 46462000 -24.2405 -41.5732 6.96641 -42.8805 15.9973 68.7242 7.75557 70.325 4.96208 TIMING: 46462000 CPU: 72105.3, 0.00928574/step Wall: 72105.3, 0.00928574/step, 9.12582 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46462000 1884.6795 10517.9028 6907.6456 97.7280 -81193.8183 520.9039 0.0000 0.0000 24246.5363 -37018.4223 308.1281 -61264.9586 -36851.3320 310.5142 208.9791 224.7735 351284.4809 -0.4420 -1.0937 PRESSURE: 46462500 837.298 -149.39 -223.801 -149.39 11.907 -161.879 -223.801 -161.879 223.718 GPRESSURE: 46462500 692.278 -110.595 -57.8246 -72.6065 241.834 -116.577 -117.784 -141.01 232.094 PRESSAVG: 46462500 -32.1497 -49.3418 41.1821 -49.3418 -5.44437 57.5759 41.1821 57.5759 3.28161 GPRESSAVG: 46462500 -33.3099 -48.1954 41.6011 -48.2201 -5.84242 58.2303 40.4157 56.0627 4.92476 TIMING: 46462500 CPU: 72109.9, 0.00924711/step Wall: 72109.9, 0.00924711/step, 9.08657 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46462500 1928.5395 10524.5762 6848.4439 87.5789 -81416.3854 684.8128 0.0000 0.0000 24322.9523 -37019.4817 309.0992 -61342.4340 -36852.2273 309.9440 357.6411 388.7353 350365.6367 -11.4375 -11.4092 PRESSURE: 46463000 269.433 -285.035 -82.7721 -285.035 427.775 -37.5559 -82.7721 -37.5559 343.703 GPRESSURE: 46463000 258.422 -323.094 -15.5988 -146.311 373.173 15.5008 -182.858 -121.064 478.039 PRESSAVG: 46463000 29.0242 -21.9125 13.8792 -21.9125 43.7437 53.9417 13.8792 53.9417 23.8374 GPRESSAVG: 46463000 27.8866 -22.5075 14.8118 -22.0529 44.4573 55.4515 14.4545 53.4672 22.9822 TIMING: 46463000 CPU: 72114.5, 0.00929368/step Wall: 72114.5, 0.00929368/step, 9.13104 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46463000 1900.2741 10597.4111 6881.0294 74.8084 -81393.1603 543.3766 0.0000 0.0000 24590.9468 -36805.3139 312.5050 -61396.2607 -36629.9016 311.5427 346.9704 369.8777 350155.6570 32.2018 31.7753 LDB: ============= START OF LOAD BALANCING ============== 72119.8 LDB: ============== END OF LOAD BALANCING =============== 72119.8 LDB: =============== DONE WITH MIGRATION ================ 72119.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72120.2 LDB: Largest compute 1338 load 0.041552 is 12.7% of average load 0.328259 LDB: Average compute 0.011215 is 3.4% of average load 0.328259 LDB: TIME 72120.2 LOAD: AVG 0.328259 MAX 0.349734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72120.2 LOAD: AVG 0.328259 MAX 0.349734 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72120.2 LOAD: AVG 0.328259 MAX 0.345527 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72120.2 LDB: =============== DONE WITH MIGRATION ================ 72120.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46463500 -7.36362 36.9204 -41.9471 36.9204 221.497 75.993 -41.9471 75.993 207.863 GPRESSURE: 46463500 153.55 -107.04 -17.2901 -20.3914 262.052 -6.69154 95.2537 320.503 98.5538 PRESSAVG: 46463500 51.2096 3.11834 16.7011 3.11834 -21.9797 25.5511 16.7011 25.5511 37.0536 GPRESSAVG: 46463500 51.6856 3.05765 16.3648 5.41665 -23.0343 25.9298 16.9226 25.7471 37.117 TIMING: 46463500 CPU: 72119.2, 0.0093497/step Wall: 72119.2, 0.0093497/step, 9.18478 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46463500 1868.5979 10541.4986 6889.6195 75.7061 -81369.1225 560.2604 0.0000 0.0000 24649.1920 -36784.2480 313.2451 -61433.4400 -36608.7520 311.8647 140.6657 171.3850 351530.9562 22.0945 21.9228 PRESSURE: 46464000 -410.369 -204.262 230.898 -204.262 -693.787 77.6231 230.898 77.6231 -29.8684 GPRESSURE: 46464000 -430.362 -147.863 416.784 -192.851 -476.085 99.5435 275.695 72.1579 -163.296 PRESSAVG: 46464000 21.3396 18.0583 65.905 18.0583 -50.6464 43.5823 65.905 43.5823 29.8298 GPRESSAVG: 46464000 20.9729 17.7553 65.6674 17.9063 -51.2474 47.2051 65.4656 42.0743 29.542 TIMING: 46464000 CPU: 72123.8, 0.00922323/step Wall: 72123.8, 0.00922323/step, 9.05926 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46464000 1920.6232 10533.9634 6875.7269 88.5235 -81139.0153 441.4706 0.0000 0.0000 24546.3420 -36732.3656 311.9381 -61278.7077 -36545.1089 311.5008 -378.0082 -356.5808 352491.0704 0.1743 -0.2442 PRESSURE: 46464500 -133.738 -124.181 388.134 -124.181 -421.774 -202.017 388.134 -202.017 -257.307 GPRESSURE: 46464500 -272.932 25.017 374.637 -73.942 -227.466 -218.619 314.907 -220.548 -224.442 PRESSAVG: 46464500 -20.2237 -15.0104 68.6037 -15.0104 30.0864 -22.0402 68.6037 -22.0402 8.48025 GPRESSAVG: 46464500 -21.4191 -14.4872 70.0098 -14.3342 31.1913 -22.8476 68.2847 -22.7699 8.84511 TIMING: 46464500 CPU: 72128.5, 0.0093039/step Wall: 72128.5, 0.0093039/step, 9.13721 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46464500 1902.8561 10579.7974 6840.7673 97.3718 -81581.6065 590.8716 0.0000 0.0000 24538.8031 -37031.1392 311.8423 -61569.9423 -36855.7291 311.4549 -270.9397 -241.6134 351308.9865 6.1143 6.2058 LDB: ============= START OF LOAD BALANCING ============== 72134.7 LDB: ============== END OF LOAD BALANCING =============== 72134.7 LDB: =============== DONE WITH MIGRATION ================ 72134.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72135 LDB: Largest compute 458 load 0.042769 is 13.1% of average load 0.327344 LDB: Average compute 0.011175 is 3.4% of average load 0.327344 LDB: TIME 72135 LOAD: AVG 0.327344 MAX 0.36225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72135 LOAD: AVG 0.327344 MAX 0.36225 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72135 LOAD: AVG 0.327344 MAX 0.343803 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72135 LDB: =============== DONE WITH MIGRATION ================ 72135.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46465000 WRITING COORDINATES TO RESTART FILE AT STEP 46465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46465000 381.554 -295.649 -71.8063 -295.649 265.838 -131.527 -71.8063 -131.527 66.1865 GPRESSURE: 46465000 380.004 -125.382 -236.854 -131.704 260.264 -72.2705 -146.912 -68.3221 136.177 PRESSAVG: 46465000 27.1657 18.4193 -6.5961 18.4193 -2.43755 25.5629 -6.5961 25.5629 22.2388 GPRESSAVG: 46465000 27.7856 19.7031 -7.75615 18.24 -2.73479 26.0881 -6.85018 26.0813 20.8947 TIMING: 46465000 CPU: 72133.2, 0.0093666/step Wall: 72133.2, 0.0093666/step, 9.19748 hours remaining, 3926.460938 MB of memory 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 1895.8372 10545.6940 6871.2042 90.5357 -81711.1112 900.7144 0.0000 0.0000 24409.9261 -36997.1995 310.2045 -61407.1256 -36819.2049 310.9749 237.8593 258.8149 350091.8894 15.6556 15.3151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46465000 PRESSURE: 46465500 -108.487 109.186 638.989 109.186 50.7118 130.641 638.989 130.641 -226.484 GPRESSURE: 46465500 -94.7781 136.139 588.423 182.024 146.074 -52.2698 421.183 -40.9196 -325.99 PRESSAVG: 46465500 -1.30855 -11.2057 -10.2094 -11.2057 -29.3347 15.2119 -10.2093 15.2119 17.9018 GPRESSAVG: 46465500 0.334423 -11.3972 -10.3625 -10.9844 -29.0434 14.1094 -9.96278 15.3445 16.0247 TIMING: 46465500 CPU: 72137.8, 0.00922712/step Wall: 72137.8, 0.00922712/step, 9.05924 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46465500 1903.6511 10620.0750 6938.6822 88.4468 -81416.8255 568.5875 0.0000 0.0000 24462.2400 -36835.1428 310.8693 -61297.3828 -36664.0243 311.5746 -94.7532 -91.5649 350509.9083 -4.2471 -4.2281 PRESSURE: 46466000 -12.4449 -3.09556 -7.18382 -3.09556 613.318 222.898 -7.18382 222.898 16.0001 GPRESSURE: 46466000 -53.5905 125.84 -148.296 27.483 662.875 263.413 -169.607 125.834 68.1435 PRESSAVG: 46466000 36.3213 -14.0686 65.885 -14.0686 -1.08408 -29.4661 65.885 -29.4661 -6.90037 GPRESSAVG: 46466000 35.9799 -12.2834 62.0338 -14.6708 0.127729 -28.2142 66.7831 -28.3815 -7.80237 TIMING: 46466000 CPU: 72142.4, 0.00917585/step Wall: 72142.4, 0.00917585/step, 9.00762 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46466000 1903.5284 10430.9326 6957.9168 92.3428 -81720.8466 845.1531 0.0000 0.0000 24493.2350 -36997.7378 311.2632 -61490.9728 -36825.4963 310.0763 205.6244 225.8093 349762.1908 9.4456 9.4351 PRESSURE: 46466500 260.449 146.416 -61.2651 146.416 -129.334 -358.957 -61.2651 -358.957 173.736 GPRESSURE: 46466500 135.465 69.4133 -40.1769 36.6438 0.0885993 -182.506 83.4393 -430.111 162.19 PRESSAVG: 46466500 -18.0997 -21.1096 2.49867 -21.1096 15.1031 -16.0141 2.49867 -16.0141 -11.3231 GPRESSAVG: 46466500 -18.6998 -21.2055 1.87305 -19.8704 13.5348 -16.8709 4.0604 -15.9432 -9.45903 TIMING: 46466500 CPU: 72147, 0.00926142/step Wall: 72147, 0.00926142/step, 9.09034 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46466500 1889.6984 10455.6220 6890.8165 83.8885 -81540.7820 788.2841 0.0000 0.0000 24778.2929 -36654.1796 314.8858 -61432.4725 -36471.3125 311.3716 101.6173 99.2479 349676.6765 -4.7732 -4.8747 LDB: ============= START OF LOAD BALANCING ============== 72149.5 LDB: ============== END OF LOAD BALANCING =============== 72149.5 LDB: =============== DONE WITH MIGRATION ================ 72149.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72149.8 LDB: Largest compute 458 load 0.042208 is 12.9% of average load 0.328017 LDB: Average compute 0.011218 is 3.4% of average load 0.328017 LDB: TIME 72149.8 LOAD: AVG 0.328017 MAX 0.357871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72149.8 LOAD: AVG 0.328017 MAX 0.357871 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72149.8 LOAD: AVG 0.328017 MAX 0.345814 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72149.8 LDB: =============== DONE WITH MIGRATION ================ 72149.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46467000 -60.8758 127.942 -40.3204 127.942 127.911 335.87 -40.3204 335.87 -440.849 GPRESSURE: 46467000 -167.484 136.956 -33.3948 196.878 219.46 386.739 153.953 221.426 -387.704 PRESSAVG: 46467000 28.7565 -70.9404 51.1273 -70.9404 30.2576 0.00279317 51.1273 0.00279329 8.06372 GPRESSAVG: 46467000 28.7895 -71.9017 50.6155 -71.6288 29.7823 0.721442 52.2986 0.195146 7.9928 TIMING: 46467000 CPU: 72151.6, 0.00921267/step Wall: 72151.6, 0.00921267/step, 9.04121 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46467000 1905.8444 10477.1133 6916.6805 89.6991 -81145.0777 451.0122 0.0000 0.0000 24581.4179 -36723.3102 312.3839 -61304.7281 -36535.7933 312.2331 -124.6046 -111.9095 349898.3873 22.3593 22.1882 PRESSURE: 46467500 -424.366 -552.962 -0.971883 -552.962 -559.107 -222.264 -0.971883 -222.264 -759.33 GPRESSURE: 46467500 -246.03 -352.589 -93.9916 -462.652 -588.987 -200.067 130.747 -165.305 -871.361 PRESSAVG: 46467500 -95.4568 -25.6255 -2.50916 -25.6255 64.9402 -31.1035 -2.50916 -31.1035 28.4737 GPRESSAVG: 46467500 -94.2489 -23.2938 -2.3689 -26.0518 63.289 -31.7668 -3.77262 -30.0874 27.3505 TIMING: 46467500 CPU: 72156.3, 0.0093253/step Wall: 72156.3, 0.0093253/step, 9.15045 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46467500 1930.7611 10511.4291 6906.3376 93.8621 -81079.7201 309.9308 0.0000 0.0000 24535.0626 -36792.3368 311.7948 -61327.3994 -36617.9979 311.7519 -580.9347 -568.7928 351034.3260 -0.6810 -1.2031 PRESSURE: 46468000 13.2234 116.487 -239.456 116.487 124.783 590.436 -239.456 590.436 363.688 GPRESSURE: 46468000 -6.75657 13.932 -280.559 126.777 243.137 486.599 -184.194 575.903 312.773 PRESSAVG: 46468000 57.7824 6.3776 -11.1897 6.3776 -14.4805 -56.9665 -11.1897 -56.9665 58.2177 GPRESSAVG: 46468000 56.6051 6.77593 -12.6824 5.69569 -15.0759 -57.4634 -10.8269 -55.9484 59.3884 TIMING: 46468000 CPU: 72161, 0.0094352/step Wall: 72161, 0.0094352/step, 9.25698 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46468000 1881.2307 10466.2234 6923.2155 94.0282 -81659.4400 671.0282 0.0000 0.0000 24577.5268 -37046.1872 312.3344 -61623.7140 -36860.2791 311.5124 167.2315 183.0513 347814.0034 33.8399 33.6392 LDB: ============= START OF LOAD BALANCING ============== 72164.4 LDB: ============== END OF LOAD BALANCING =============== 72164.4 LDB: =============== DONE WITH MIGRATION ================ 72164.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72164.8 LDB: Largest compute 454 load 0.044252 is 13.4% of average load 0.329365 LDB: Average compute 0.011270 is 3.4% of average load 0.329365 LDB: TIME 72164.8 LOAD: AVG 0.329365 MAX 0.35913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72164.8 LOAD: AVG 0.329365 MAX 0.35913 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72164.8 LOAD: AVG 0.329365 MAX 0.347224 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72164.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72164.8 PRESSURE: 46468500 481.513 -191.567 -149.38 -191.567 -559.719 62.7376 -149.38 62.7376 446.731 GPRESSURE: 46468500 424.145 -147.721 -362.261 -200.621 -335.564 -37.797 -117.945 33.3402 353.256 PRESSAVG: 46468500 37.3132 8.37224 19.6016 8.37224 10.4053 -11.5828 19.6016 -11.5828 34.5211 GPRESSAVG: 46468500 37.8544 5.92114 21.981 10.4611 9.66769 -10.4196 17.5042 -13.6792 32.7 TIMING: 46468500 CPU: 72165.7, 0.00932608/step Wall: 72165.7, 0.00932608/step, 9.14863 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46468500 1886.7197 10520.0355 6905.0033 90.1231 -81581.2349 843.3242 0.0000 0.0000 24442.3406 -36893.6886 310.6164 -61336.0292 -36724.7646 311.0658 122.8414 147.2789 349492.2330 27.4132 26.7407 PRESSURE: 46469000 135.579 132.436 -178.407 132.436 -143.852 -25.0746 -178.407 -25.0746 -84.047 GPRESSURE: 46469000 200.129 106.145 -222.56 235.027 -114.165 -12.3197 -176.816 -99.1973 -122.355 PRESSAVG: 46469000 40.1862 11.0489 13.2496 11.0489 -69.4441 0.397748 13.2496 0.397748 31.1232 GPRESSAVG: 46469000 39.2377 10.8621 12.6973 12.1618 -68.0847 0.21042 12.1802 0.828087 31.1386 TIMING: 46469000 CPU: 72170.3, 0.00926847/step Wall: 72170.3, 0.00926847/step, 9.09082 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46469000 1919.5363 10399.4443 6921.5999 98.9100 -81242.4931 618.7143 0.0000 0.0000 24334.9178 -36949.3705 309.2513 -61284.2883 -36770.8957 310.8171 -30.7735 -12.1300 350616.9888 0.6218 0.7639 PRESSURE: 46469500 -131.595 312.834 -138.178 312.834 -314.695 -24.8135 -138.178 -24.8135 -574.585 GPRESSURE: 46469500 -139.563 329.832 -222.108 395.529 -274.508 -324.54 -249.299 -60.9375 -608.501 PRESSAVG: 46469500 -22.8608 43.579 40.4413 43.579 9.48848 11.3202 40.4413 11.3202 3.70169 GPRESSAVG: 46469500 -24.0214 45.8812 40.7373 44.077 9.76267 12.1627 41.8986 9.46618 4.1628 TIMING: 46469500 CPU: 72174.9, 0.00927319/step Wall: 72174.9, 0.00927319/step, 9.09417 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46469500 1892.5055 10355.6385 6897.9540 86.4376 -81201.3709 450.7618 0.0000 0.0000 24289.1527 -37228.9208 308.6697 -61518.0735 -37053.6147 308.8845 -340.2915 -340.8575 350618.5542 -3.2236 -3.3653 LDB: ============= START OF LOAD BALANCING ============== 72179.3 LDB: ============== END OF LOAD BALANCING =============== 72179.3 LDB: =============== DONE WITH MIGRATION ================ 72179.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72179.6 LDB: Largest compute 666 load 0.044185 is 13.4% of average load 0.329310 LDB: Average compute 0.011216 is 3.4% of average load 0.329310 LDB: TIME 72179.6 LOAD: AVG 0.32931 MAX 0.357037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72179.6 LOAD: AVG 0.32931 MAX 0.357037 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72179.7 LOAD: AVG 0.32931 MAX 0.34597 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72179.7 LDB: =============== DONE WITH MIGRATION ================ 72179.7 Info: useSync: 1 useProxySync: 0 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 630.947 -103.759 197.596 -103.759 -572.205 174.787 197.596 174.787 227.785 GPRESSURE: 46470000 383.265 75.0599 145.213 -27.9039 -368.705 33.9997 -0.554553 174.758 316.555 PRESSAVG: 46470000 36.6955 -19.6399 33.1739 -19.6399 -32.1032 -9.91254 33.1739 -9.91254 -8.39011 GPRESSAVG: 46470000 35.3834 -16.9894 31.5937 -21.3873 -31.4162 -9.83569 32.3182 -9.17885 -7.80414 TIMING: 46470000 CPU: 72179.6, 0.00932901/step Wall: 72179.6, 0.00932901/step, 9.14761 hours remaining, 3926.460938 MB of memory 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 1909.1727 10488.6970 6880.8483 91.5392 -81769.6466 685.6065 0.0000 0.0000 24475.0585 -37238.7244 311.0322 -61713.7830 -37062.1823 309.4354 95.5092 110.3718 349673.1035 -1.2659 -1.2790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46470000 PRESSURE: 46470500 -94.5153 49.6985 43.4547 49.6985 -300.894 -243.739 43.4547 -243.739 -481.142 GPRESSURE: 46470500 -4.50431 -2.29468 34.6254 67.096 -205.729 -125.797 121.281 -224.391 -469.969 PRESSAVG: 46470500 54.6958 -1.13695 55.2341 -1.13695 -42.1119 -35.6628 55.2341 -35.6628 12.6472 GPRESSAVG: 46470500 54.4927 -5.36747 56.7848 -2.05458 -43.6102 -36.3365 54.8943 -38.5993 13.2411 TIMING: 46470500 CPU: 72184.2, 0.00913944/step Wall: 72184.2, 0.00913943/step, 8.96045 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46470500 1854.7592 10564.0754 6891.0578 97.4735 -81357.5442 716.5960 0.0000 0.0000 24416.4356 -36817.1467 310.2872 -61233.5823 -36651.5303 310.4350 -292.1836 -226.7342 350724.2392 8.4104 8.0412 PRESSURE: 46471000 77.3519 136.894 -350.815 136.894 134.314 87.4153 -350.815 87.4153 82.3502 GPRESSURE: 46471000 92.2935 -117.378 -403.707 253.963 221.352 -21.655 -396.91 146.317 81.5068 PRESSAVG: 46471000 31.7601 -25.7143 23.4424 -25.7143 -26.0436 -3.7405 23.4424 -3.7405 -1.89776 GPRESSAVG: 46471000 31.3128 -28.0309 25.2249 -24.4688 -25.1862 -3.07703 21.6823 -2.78877 -4.04286 TIMING: 46471000 CPU: 72188.7, 0.00914132/step Wall: 72188.7, 0.00914132/step, 8.96103 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46471000 1856.7445 10402.2016 6915.3473 92.0481 -81139.5262 562.6478 0.0000 0.0000 24597.9851 -36712.5517 312.5944 -61310.5368 -36526.4046 311.9072 98.0052 131.7174 350560.8370 1.2729 0.6946 LDB: ============= START OF LOAD BALANCING ============== 72193.9 LDB: ============== END OF LOAD BALANCING =============== 72193.9 LDB: =============== DONE WITH MIGRATION ================ 72193.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72194.3 LDB: Largest compute 1084 load 0.042524 is 13.0% of average load 0.327904 LDB: Average compute 0.011182 is 3.4% of average load 0.327904 LDB: TIME 72194.3 LOAD: AVG 0.327904 MAX 0.355075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72194.3 LOAD: AVG 0.327904 MAX 0.355075 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72194.3 LOAD: AVG 0.327904 MAX 0.345701 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72194.3 LDB: =============== DONE WITH MIGRATION ================ 72194.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46471500 -89.4042 -398.371 -280.863 -398.371 -248.81 -95.0523 -280.863 -95.0523 -419.177 GPRESSURE: 46471500 -30.2719 -315.658 -264.309 -196.326 -118.221 153.931 -362.525 -292.659 -614.421 PRESSAVG: 46471500 -0.774011 -38.4612 48.5996 -38.4612 -35.1088 -31.7427 48.5996 -31.7427 -8.97977 GPRESSAVG: 46471500 -0.762503 -38.3987 47.665 -36.5322 -33.26 -31.256 48.7362 -32.5026 -8.83876 TIMING: 46471500 CPU: 72193.3, 0.00920099/step Wall: 72193.3, 0.00920099/step, 9.01825 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46471500 1883.9753 10572.2154 6935.6713 87.3005 -81203.1603 533.3557 0.0000 0.0000 24627.9106 -36562.7315 312.9747 -61190.6421 -36385.2602 311.8180 -252.4638 -254.3046 351598.8187 -14.9542 -14.2871 PRESSURE: 46472000 -563.048 -216.283 -13.2103 -216.283 -204.903 -188.74 -13.2103 -188.74 239.27 GPRESSURE: 46472000 -476.197 -213.605 -60.0991 -160.893 -116.596 -254.257 -88.4977 -192.396 181.159 PRESSAVG: 46472000 81.2828 -31.4152 -1.49083 -31.4152 -73.8038 -17.412 -1.49083 -17.412 -1.4129 GPRESSAVG: 46472000 79.841 -31.0361 -0.735171 -33.2387 -75.465 -19.2555 -1.18953 -16.4545 -1.65499 TIMING: 46472000 CPU: 72197.9, 0.00921754/step Wall: 72197.9, 0.00921754/step, 9.03319 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46472000 1920.6134 10411.4195 6933.7919 94.3848 -81344.4830 510.3537 0.0000 0.0000 24416.4547 -37057.4652 310.2875 -61473.9198 -36878.4025 311.3812 -176.2271 -137.2114 349965.9032 2.0220 0.9070 PRESSURE: 46472500 8.90432 254.138 48.1772 254.138 430.136 -79.8276 48.1772 -79.8276 -55.6321 GPRESSURE: 46472500 149.74 135.475 -61.4987 314.098 393.52 -26.1406 210.085 -87.8992 -115.226 PRESSAVG: 46472500 -2.5797 -65.6582 -34.4102 -65.6582 -41.9199 22.977 -34.4102 22.977 21.8932 GPRESSAVG: 46472500 -2.33637 -65.5859 -35.2362 -64.9156 -42.9352 22.1614 -34.8398 21.6108 21.7248 TIMING: 46472500 CPU: 72202.5, 0.00920671/step Wall: 72202.5, 0.00920671/step, 9.0213 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46472500 1891.4239 10482.8329 6908.5175 79.3525 -81674.4690 701.9102 0.0000 0.0000 24499.1892 -37111.2429 311.3389 -61610.4321 -36928.1153 310.5964 127.8028 142.6784 350305.4827 -7.5355 -7.8489 LDB: ============= START OF LOAD BALANCING ============== 72208.7 LDB: ============== END OF LOAD BALANCING =============== 72208.7 LDB: =============== DONE WITH MIGRATION ================ 72208.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72209.1 LDB: Largest compute 1338 load 0.044065 is 13.4% of average load 0.329124 LDB: Average compute 0.011196 is 3.4% of average load 0.329124 LDB: TIME 72209.1 LOAD: AVG 0.329124 MAX 0.354661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72209.1 LOAD: AVG 0.329124 MAX 0.354661 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72209.1 LOAD: AVG 0.329124 MAX 0.346946 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72209.1 LDB: =============== DONE WITH MIGRATION ================ 72209.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46473000 396.81 -2.78289 244.555 -2.78289 180.842 -261.603 244.555 -261.603 -109.575 GPRESSURE: 46473000 332.277 -192.346 165.886 142.591 176.004 -208.078 161.395 -117.664 -3.85059 PRESSAVG: 46473000 -8.12463 1.1737 -35.7456 1.1737 22.0279 -41.0006 -35.7456 -41.0006 -0.862693 GPRESSAVG: 46473000 -8.53712 2.17118 -35.1701 1.64195 20.4345 -40.4207 -36.9573 -42.2143 -1.64665 TIMING: 46473000 CPU: 72207.2, 0.00929786/step Wall: 72207.2, 0.00929786/step, 9.10932 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46473000 1912.7313 10410.7975 6938.3193 91.5695 -81837.7585 882.9756 0.0000 0.0000 24470.7607 -37130.6046 310.9776 -61601.3653 -36958.9936 310.2660 156.0258 168.1433 350959.1028 4.3469 3.4169 PRESSURE: 46473500 93.003 -245.396 75.1039 -245.396 252.912 206.376 75.1039 206.376 619.462 GPRESSURE: 46473500 107.501 -159.142 -30.3525 -145.912 321.507 217.693 67.0739 158.469 607.911 PRESSAVG: 46473500 2.35689 -44.5169 42.1679 -44.5169 -11.3986 -13.5319 42.1679 -13.5319 -5.62103 GPRESSAVG: 46473500 0.366733 -42.7831 41.0853 -42.6328 -10.6757 -11.8635 43.4396 -12.285 -5.77449 TIMING: 46473500 CPU: 72211.8, 0.00919275/step Wall: 72211.8, 0.00919275/step, 9.00507 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46473500 1903.1941 10467.2757 6931.0372 89.2506 -81577.8382 672.0299 0.0000 0.0000 24475.1741 -37039.8766 311.0337 -61515.0507 -36868.1911 310.2493 321.7922 345.6396 350097.9047 -4.8876 -5.3611 PRESSURE: 46474000 -40.8785 45.268 231.59 45.268 393.893 177.082 231.59 177.082 -2.13208 GPRESSURE: 46474000 98.8029 149.737 314.869 -12.9563 332.066 184.621 305.03 32.2548 -36.7923 PRESSAVG: 46474000 34.0719 -72.2973 11.8367 -72.2973 16.1477 50.8959 11.8367 50.8959 10.236 GPRESSAVG: 46474000 33.4858 -71.5113 12.6611 -74.1831 14.1453 51.7571 11.5794 49.5396 10.715 TIMING: 46474000 CPU: 72216.4, 0.00920982/step Wall: 72216.4, 0.00920982/step, 9.0205 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46474000 1931.5662 10530.8263 6947.1709 93.7623 -81718.6959 905.1266 0.0000 0.0000 24290.5695 -37019.6742 308.6877 -61310.2436 -36841.2593 310.6457 116.9608 131.3588 350375.5277 20.1519 19.4487 PRESSURE: 46474500 281.731 -92.033 -286.379 -92.033 585.749 146.132 -286.379 146.132 49.9468 GPRESSURE: 46474500 402.325 -107.494 -176.077 -18.7497 519.509 93.9773 -163.13 148.159 85.1114 PRESSAVG: 46474500 26.9535 -46.7562 15.36 -46.7562 42.4548 21.0243 15.36 21.0243 -1.42447 GPRESSAVG: 46474500 28.1085 -45.8073 15.2866 -46.8492 42.6356 18.9283 17.3476 22.7343 -2.18884 TIMING: 46474500 CPU: 72221, 0.00922229/step Wall: 72221, 0.00922229/step, 9.03144 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46474500 1881.1801 10333.5404 6899.9144 102.3071 -81592.1462 758.9729 0.0000 0.0000 24394.4866 -37221.7448 310.0083 -61616.2314 -37043.7410 309.9688 305.8090 335.6485 349454.8437 22.6613 22.8518 LDB: ============= START OF LOAD BALANCING ============== 72223.5 LDB: ============== END OF LOAD BALANCING =============== 72223.5 LDB: =============== DONE WITH MIGRATION ================ 72223.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72223.8 LDB: Largest compute 3083 load 0.043095 is 13.1% of average load 0.328535 LDB: Average compute 0.011230 is 3.4% of average load 0.328535 LDB: TIME 72223.8 LOAD: AVG 0.328535 MAX 0.350528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72223.8 LOAD: AVG 0.328535 MAX 0.350528 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72223.8 LOAD: AVG 0.328535 MAX 0.345425 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72223.8 LDB: =============== DONE WITH MIGRATION ================ 72223.8 Info: useSync: 1 useProxySync: 0 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 -337.68 -184.195 112.34 -184.195 -224.283 89.2779 112.34 89.2779 -395.002 GPRESSURE: 46475000 -390.92 -91.4913 51.5108 -220.777 -216.202 209.353 159.137 -179.272 -323.51 PRESSAVG: 46475000 -2.85231 -51.8259 -13.3694 -51.8259 -35.6622 55.5851 -13.3694 55.5851 25.153 GPRESSAVG: 46475000 -3.19809 -51.6943 -13.064 -52.6003 -35.444 56.8843 -17.0817 53.1656 24.5127 TIMING: 46475000 CPU: 72225.6, 0.0092749/step Wall: 72225.6, 0.0092749/step, 9.08167 hours remaining, 3926.460938 MB of memory 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 1913.2479 10493.5295 6939.4783 88.3563 -81373.9869 558.3995 0.0000 0.0000 24316.6674 -37064.3079 309.0194 -61380.9753 -36897.4954 309.5525 -318.9886 -310.2106 350090.4300 -4.4538 -4.7098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46475000 PRESSURE: 46475500 -97.2836 112.659 130.859 112.659 -171.278 123.748 130.859 123.748 -91.473 GPRESSURE: 46475500 -256.792 337.296 61.3801 -64.2705 29.1369 112.829 -22.5974 -59.5778 -106.385 PRESSAVG: 46475500 -4.43543 -34.3753 9.83309 -34.3753 26.2879 90.8958 9.83309 90.8958 0.630433 GPRESSAVG: 46475500 -4.32495 -33.3566 10.2981 -34.2038 26.4855 92.5145 8.54384 88.8334 0.786262 TIMING: 46475500 CPU: 72230.3, 0.00923231/step Wall: 72230.3, 0.00923231/step, 9.03869 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46475500 1884.1687 10531.5095 6888.7182 86.4966 -81270.0745 538.0782 0.0000 0.0000 24443.4455 -36897.6579 310.6305 -61341.1034 -36723.0812 310.1637 -120.0115 -111.3467 351516.8733 7.4943 7.6489 PRESSURE: 46476000 264.221 -129.4 300.925 -129.4 -548.825 743.56 300.925 743.56 -304.232 GPRESSURE: 46476000 395.929 -95.2923 269.865 -95.2114 -526.498 705.542 396.341 592.404 -364.083 PRESSAVG: 46476000 29.8568 -37.0277 17.8038 -37.0277 -68.8452 81.3388 17.8038 81.3388 -10.241 GPRESSAVG: 46476000 30.494 -36.0859 16.9462 -37.7055 -71.0257 82.0134 17.9667 82.5713 -9.51005 TIMING: 46476000 CPU: 72234.9, 0.00921932/step Wall: 72234.9, 0.00921932/step, 9.02469 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46476000 1911.5421 10466.8269 6897.4722 105.4901 -81441.7570 742.9501 0.0000 0.0000 24379.3288 -36938.1469 309.8157 -61317.4757 -36769.0251 310.8323 -196.2784 -164.8838 351465.6841 -16.4098 -16.6806 LDB: ============= START OF LOAD BALANCING ============== 72238.2 LDB: ============== END OF LOAD BALANCING =============== 72238.2 LDB: =============== DONE WITH MIGRATION ================ 72238.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72238.6 LDB: Largest compute 3084 load 0.042428 is 12.9% of average load 0.328149 LDB: Average compute 0.011193 is 3.4% of average load 0.328149 LDB: TIME 72238.6 LOAD: AVG 0.328149 MAX 0.348335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72238.6 LOAD: AVG 0.328149 MAX 0.348335 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72238.6 LOAD: AVG 0.328149 MAX 0.345904 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72238.6 LDB: =============== DONE WITH MIGRATION ================ 72238.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46476500 -8.76329 36.0783 3.02571 36.0783 -34.9002 103.004 3.02571 103.004 -731.617 GPRESSURE: 46476500 -29.2652 203.644 95.5101 68.1807 -39.1203 95.0275 7.58172 150.689 -686.604 PRESSAVG: 46476500 16.4472 -36.6084 31.0564 -36.6084 35.1637 -18.9938 31.0564 -18.9938 -24.374 GPRESSAVG: 46476500 17.3667 -37.2497 31.6315 -35.6525 33.7103 -18.7551 30.9275 -19.6393 -25.0655 TIMING: 46476500 CPU: 72239.5, 0.00923913/step Wall: 72239.5, 0.00923913/step, 9.0428 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46476500 1895.8334 10411.9921 6849.5709 94.7678 -81228.8956 558.8247 0.0000 0.0000 24379.8562 -37038.0505 309.8224 -61417.9067 -36864.5219 309.8223 -258.4269 -251.6630 351292.6678 9.0790 8.6705 PRESSURE: 46477000 -308.007 -154.178 67.0195 -154.178 193.028 38.8655 67.0195 38.8655 -316.835 GPRESSURE: 46477000 -218.757 -285.83 80.1489 30.9873 132.876 44.3426 158.533 8.38898 -272.23 PRESSAVG: 46477000 -32.9247 -71.4917 35.9548 -71.4917 -2.37296 -65.8474 35.9548 -65.8474 -15.1806 GPRESSAVG: 46477000 -34.6471 -72.3172 36.2384 -73.4307 -1.56766 -67.4402 37.1273 -66.0524 -13.8439 TIMING: 46477000 CPU: 72244.2, 0.00933736/step Wall: 72244.2, 0.00933736/step, 9.13765 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46477000 1958.7979 10565.9933 6911.3337 87.1825 -81366.0226 508.9106 0.0000 0.0000 24649.4823 -36684.3224 313.2488 -61333.8046 -36505.9568 311.3012 -143.9378 -119.3706 351055.7882 -16.8261 -16.6862 PRESSURE: 46477500 333.088 -61.6395 -194.831 -61.6395 -74.2468 109.156 -194.831 109.156 456.154 GPRESSURE: 46477500 243.639 -230.244 -173.521 -196.916 47.4923 9.32932 -109.417 -114.128 370.571 PRESSAVG: 46477500 15.0276 -19.4542 0.125404 -19.4542 -25.302 -87.6149 0.125404 -87.6149 -16.6777 GPRESSAVG: 46477500 12.2205 -20.5912 -0.860054 -19.9002 -26.6799 -88.9944 0.247554 -86.7878 -16.8129 TIMING: 46477500 CPU: 72248.8, 0.00928812/step Wall: 72248.8, 0.00928811/step, 9.08816 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46477500 1856.0651 10508.0810 6827.7662 92.6301 -81518.7027 635.1299 0.0000 0.0000 24424.8602 -37174.1702 310.3943 -61599.0304 -36993.6977 311.3326 238.3317 220.5675 349723.7285 -8.9841 -10.4241 LDB: ============= START OF LOAD BALANCING ============== 72253.1 LDB: ============== END OF LOAD BALANCING =============== 72253.1 LDB: =============== DONE WITH MIGRATION ================ 72253.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72253.5 LDB: Largest compute 3083 load 0.045093 is 13.7% of average load 0.328703 LDB: Average compute 0.011231 is 3.4% of average load 0.328703 LDB: TIME 72253.5 LOAD: AVG 0.328703 MAX 0.359164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72253.5 LOAD: AVG 0.328703 MAX 0.359164 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72253.5 LOAD: AVG 0.328703 MAX 0.346384 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72253.5 LDB: =============== DONE WITH MIGRATION ================ 72253.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46478000 115.076 113.141 -102.307 113.141 231.517 -55.4879 -102.307 -55.4879 288.745 GPRESSURE: 46478000 177.752 -12.4139 -33.9447 93.8816 203.989 -115.146 -105.479 -117.088 281.551 PRESSAVG: 46478000 -51.7594 46.0588 17.7544 46.0588 38.3825 -8.752 17.7544 -8.752 8.58775 GPRESSAVG: 46478000 -51.5701 47.197 19.0259 43.4674 37.4542 -7.9681 16.5018 -9.36747 8.58015 TIMING: 46478000 CPU: 72253.5, 0.0093047/step Wall: 72253.5, 0.0093047/step, 9.1031 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46478000 1887.5347 10502.6352 6904.7180 75.4674 -81559.3390 610.1723 0.0000 0.0000 24397.8616 -37180.9498 310.0512 -61578.8114 -37006.6197 310.0573 211.7792 221.0974 349570.5056 -1.5964 -1.8453 PRESSURE: 46478500 301.774 250.59 306.623 250.59 80.9023 187.19 306.623 187.19 -263.617 GPRESSURE: 46478500 255.441 181.091 202.887 174.258 92.5318 -58.7776 215.613 319.521 -245.038 PRESSAVG: 46478500 -35.0366 11.4611 31.1746 11.4611 46.9331 -55.4156 31.1746 -55.4156 13.8517 GPRESSAVG: 46478500 -34.7568 11.1783 30.6531 13.0124 44.737 -56.7572 29.1357 -54.3763 15.8042 TIMING: 46478500 CPU: 72258.1, 0.00925736/step Wall: 72258.1, 0.00925736/step, 9.0555 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46478500 1881.7659 10485.5142 6874.5615 93.3411 -81577.4794 617.6181 0.0000 0.0000 24294.6794 -37329.9992 308.7399 -61624.6786 -37166.7684 310.4667 39.6864 34.3114 348694.5011 8.5827 8.5948 PRESSURE: 46479000 -225.156 -352.857 -39.9012 -352.857 188.013 -181.299 -39.9012 -181.299 194.632 GPRESSURE: 46479000 -185.742 -130.003 81.3355 -252.531 214.675 -208.229 -200.334 -318.441 197.636 PRESSAVG: 46479000 18.7077 17.3941 -2.02328 17.3941 -22.9775 9.99053 -2.02328 9.99053 -0.0678314 GPRESSAVG: 46479000 18.2211 18.228 -1.49547 18.7184 -22.4702 9.98504 -1.58166 9.80773 -0.0104359 TIMING: 46479000 CPU: 72262.7, 0.00930931/step Wall: 72262.7, 0.00930931/step, 9.10503 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46479000 1874.7924 10446.7176 6887.9208 76.9594 -81508.5672 635.2845 0.0000 0.0000 24453.9605 -37132.9320 310.7641 -61586.8925 -36956.5118 309.5539 52.4965 75.5229 348943.4882 -1.4459 -1.4199 LDB: ============= START OF LOAD BALANCING ============== 72268 LDB: ============== END OF LOAD BALANCING =============== 72268 LDB: =============== DONE WITH MIGRATION ================ 72268 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72268.3 LDB: Largest compute 3083 load 0.043330 is 13.1% of average load 0.330493 LDB: Average compute 0.011289 is 3.4% of average load 0.330493 LDB: TIME 72268.3 LOAD: AVG 0.330493 MAX 0.356363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72268.3 LOAD: AVG 0.330493 MAX 0.356363 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72268.3 LOAD: AVG 0.330493 MAX 0.348066 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72268.3 LDB: =============== DONE WITH MIGRATION ================ 72268.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46479500 -105.575 92.6157 192.124 92.6157 -166.093 69.0645 192.124 69.0645 144.104 GPRESSURE: 46479500 14.4316 -168.472 410.664 123.232 -125.484 192.79 -52.128 24.5873 9.34525 PRESSAVG: 46479500 -40.1314 1.78359 76.4062 1.78359 16.3022 -8.80866 76.4062 -8.80866 -5.7134 GPRESSAVG: 46479500 -41.0085 1.55413 75.7792 0.814252 15.7535 -9.29168 74.1163 -8.85114 -6.51181 TIMING: 46479500 CPU: 72267.4, 0.00927314/step Wall: 72267.4, 0.00927314/step, 9.06836 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46479500 1913.1007 10472.6233 6893.8110 95.9727 -81682.9987 712.8411 0.0000 0.0000 24424.4720 -37170.1780 310.3894 -61594.6500 -36988.1924 310.6612 -42.5213 -33.9025 348192.7876 -9.8476 -10.5889 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 -48.1448 292.787 -63.2295 292.787 689.121 87.181 -63.2295 87.181 278.563 GPRESSURE: 46480000 68.5912 204.26 -242.93 114.53 696.503 40.9701 79.8417 152.062 241.617 PRESSAVG: 46480000 6.73454 -9.9229 -2.63063 -9.9229 25.8161 52.7943 -2.63063 52.7943 15.409 GPRESSAVG: 46480000 6.97134 -8.01824 -1.33924 -12.5081 25.719 52.7999 -0.504895 54.3138 15.3032 TIMING: 46480000 CPU: 72272, 0.0092554/step Wall: 72272, 0.0092554/step, 9.04973 hours remaining, 3926.460938 MB of memory 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 1886.7747 10398.7855 6856.6274 86.5689 -81539.1982 667.3607 0.0000 0.0000 24319.2473 -37323.8337 309.0522 -61643.0810 -37150.7081 309.1618 306.5131 335.5706 348776.7607 15.9865 15.9979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46480000 PRESSURE: 46480500 370.332 -73.3747 -111.127 -73.3747 387.615 -189.862 -111.127 -189.862 -89.4585 GPRESSURE: 46480500 424.17 -116.094 -3.45314 -22.1323 401.595 -210.694 -102.829 -227.551 -30.167 PRESSAVG: 46480500 -10.8967 -51.3449 -4.13318 -51.3449 -14.5896 63.6412 -4.13318 63.6412 -24.6223 GPRESSAVG: 46480500 -11.1316 -48.9106 -5.20243 -50.0281 -14.1819 64.209 -4.43869 64.489 -25.0606 TIMING: 46480500 CPU: 72276.6, 0.00924939/step Wall: 72276.6, 0.00924939/step, 9.04256 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46480500 1829.7988 10327.2592 6854.3415 99.2040 -81282.1444 486.0599 0.0000 0.0000 24328.3414 -37357.1396 309.1677 -61685.4810 -37180.5558 308.9649 222.8295 265.1992 349994.8087 -16.7029 -16.7913 LDB: ============= START OF LOAD BALANCING ============== 72282.8 LDB: ============== END OF LOAD BALANCING =============== 72282.8 LDB: =============== DONE WITH MIGRATION ================ 72282.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72283.1 LDB: Largest compute 282 load 0.044327 is 13.5% of average load 0.329355 LDB: Average compute 0.011236 is 3.4% of average load 0.329355 LDB: TIME 72283.1 LOAD: AVG 0.329355 MAX 0.352465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72283.2 LOAD: AVG 0.329355 MAX 0.352465 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72283.2 LOAD: AVG 0.329355 MAX 0.346982 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72283.2 LDB: =============== DONE WITH MIGRATION ================ 72283.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46481000 343.898 -171.815 -384.646 -171.815 -40.2136 1.87104 -384.646 1.87104 527.489 GPRESSURE: 46481000 396.396 -386.97 -395.692 -181.935 54.1615 -109.921 -319.117 -233.67 451.37 PRESSAVG: 46481000 41.4256 -3.58447 -6.1324 -3.58447 -55.1007 -1.44118 -6.1324 -1.44118 -2.76573 GPRESSAVG: 46481000 41.6555 -2.56276 -6.95468 -6.2296 -55.3215 -1.09116 -4.01894 -2.98556 -3.58309 TIMING: 46481000 CPU: 72281.3, 0.00925772/step Wall: 72281.3, 0.00925772/step, 9.04942 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46481000 1925.4252 10375.7495 6864.0127 91.6612 -81590.5371 686.6399 0.0000 0.0000 24340.2597 -37306.7888 309.3192 -61647.0485 -37131.7604 308.4944 277.0578 300.6424 348942.2480 -5.4803 -5.7497 PRESSURE: 46481500 461.446 235.987 156.725 235.987 -106.358 262.712 156.725 262.712 413.602 GPRESSURE: 46481500 434.381 14.519 78.7002 179.053 -44.8171 186.087 147.14 210.115 461.373 PRESSAVG: 46481500 30.1636 -9.15109 8.19696 -9.15109 -35.268 73.1321 8.19696 73.1321 3.44599 GPRESSAVG: 46481500 30.8888 -11.9446 7.48557 -6.20403 -34.8952 72.9512 6.47181 71.2613 1.97264 TIMING: 46481500 CPU: 72285.8, 0.00918017/step Wall: 72285.8, 0.00918017/step, 8.97234 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46481500 1903.6077 10506.3060 6884.9047 93.9391 -81565.6165 637.4939 0.0000 0.0000 24386.5755 -37152.7896 309.9078 -61539.3651 -36973.9848 309.5914 256.2299 283.6457 350463.3654 -0.5528 -0.6779 PRESSURE: 46482000 -99.494 -50.6738 260.285 -50.6738 323.47 -73.0632 260.285 -73.0632 -255.272 GPRESSURE: 46482000 17.8792 -195.312 287.658 -54.2703 300.148 -17.1227 245.438 30.5545 -285.275 PRESSAVG: 46482000 -1.5 36.9717 -12.936 36.9717 50.6164 53.8409 -12.936 53.8409 -17.2779 GPRESSAVG: 46482000 -1.42176 37.0563 -13.4837 35.2762 50.0661 55.0614 -11.0698 54.4647 -16.354 TIMING: 46482000 CPU: 72290.5, 0.00924964/step Wall: 72290.5, 0.00924964/step, 9.03895 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46482000 1865.2181 10330.6688 6849.7933 108.1231 -81272.6135 575.8667 0.0000 0.0000 24436.7384 -37106.2051 310.5453 -61542.9435 -36920.8459 309.5202 -10.4319 10.9172 350879.8152 10.6128 10.7635 PRESSURE: 46482500 207.094 -222.39 128.411 -222.39 283.713 -10.7782 128.411 -10.7782 198.514 GPRESSURE: 46482500 266.99 -287.074 -170.753 -116.663 277.478 83.2655 18.8109 -124.713 218.467 PRESSAVG: 46482500 -62.5632 26.5742 14.1321 26.5742 -26.9368 36.4715 14.1321 36.4715 14.0174 GPRESSAVG: 46482500 -61.9698 25.0193 14.4624 26.9996 -28.0847 35.4556 12.6499 36.4286 13.9877 TIMING: 46482500 CPU: 72295.1, 0.0092968/step Wall: 72295.1, 0.0092968/step, 9.08374 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46482500 1841.3380 10407.0555 6825.4943 96.1598 -81509.0532 668.1496 0.0000 0.0000 24287.9858 -37382.8701 308.6549 -61670.8559 -37209.0390 309.9378 229.7740 254.3119 349640.0873 -25.1609 -25.3556 LDB: ============= START OF LOAD BALANCING ============== 72297.6 LDB: ============== END OF LOAD BALANCING =============== 72297.6 LDB: =============== DONE WITH MIGRATION ================ 72297.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72297.9 LDB: Largest compute 3083 load 0.043180 is 13.2% of average load 0.328352 LDB: Average compute 0.011251 is 3.4% of average load 0.328352 LDB: TIME 72298 LOAD: AVG 0.328352 MAX 0.359515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72298 LOAD: AVG 0.328352 MAX 0.359515 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72298 LOAD: AVG 0.328352 MAX 0.345887 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72298 LDB: =============== DONE WITH MIGRATION ================ 72298 Info: useSync: 1 useProxySync: 0 PRESSURE: 46483000 -429.048 -59.2089 -252.663 -59.2089 167.073 -350.711 -252.663 -350.711 483.031 GPRESSURE: 46483000 -247.745 -124.043 -204.4 136.794 140.632 -423.977 -203.145 -274.204 376.01 PRESSAVG: 46483000 -11.0487 -17.7585 27.6808 -17.7585 -10.3014 -4.66684 27.6808 -4.66684 -5.41083 GPRESSAVG: 46483000 -10.439 -18.152 27.7274 -16.0512 -8.27341 -5.86468 26.6133 -5.03442 -3.7575 TIMING: 46483000 CPU: 72299.7, 0.00922222/step Wall: 72299.7, 0.00922222/step, 9.0096 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46483000 1898.0987 10411.9035 6865.7110 96.8263 -81636.5946 757.8235 0.0000 0.0000 24255.0440 -37351.1877 308.2363 -61606.2317 -37178.2701 308.3678 73.6850 89.6326 349923.9562 -8.9203 -7.4900 PRESSURE: 46483500 -339.527 -48.7576 -246.551 -48.7576 221.099 -58.2286 -246.551 -58.2286 -629.023 GPRESSURE: 46483500 -134.425 -11.8381 -476.535 53.4691 -37.1887 -229.573 -179.55 -104.944 -499.051 PRESSAVG: 46483500 52.3417 22.6886 -64.3331 22.6886 -45.0545 -31.8455 -64.3331 -31.8455 -30.1963 GPRESSAVG: 46483500 55.4057 23.8187 -65.9554 23.2081 -45.9869 -31.021 -64.629 -30.811 -29.6981 TIMING: 46483500 CPU: 72304.4, 0.00924811/step Wall: 72304.4, 0.00924811/step, 9.03361 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46483500 1902.1078 10371.9231 6867.6327 89.1371 -81740.2964 775.3202 0.0000 0.0000 24125.4421 -37608.7335 306.5893 -61734.1755 -37440.1245 307.9658 -249.1500 -223.5549 351819.7345 -7.6364 -6.7598 PRESSURE: 46484000 172.748 -179.021 138.652 -179.021 611.484 -42.9997 138.652 -42.9997 319.12 GPRESSURE: 46484000 169.157 -145.869 -128.639 9.30179 643.464 137.277 283.668 -32.8216 318.863 PRESSAVG: 46484000 -5.1428 18.8487 -6.26684 18.8487 4.17289 -11.7201 -6.26684 -11.7201 18.3334 GPRESSAVG: 46484000 -3.71553 19.2449 -3.92649 18.1266 4.2424 -11.3374 -7.16483 -12.1323 19.0588 TIMING: 46484000 CPU: 72309, 0.00921615/step Wall: 72309, 0.00921615/step, 9.0011 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46484000 1888.0812 10205.0828 6798.6675 90.7691 -82038.9501 934.5480 0.0000 0.0000 24374.7463 -37747.0552 309.7574 -62121.8015 -37564.0313 307.3817 367.7839 377.1613 350589.5203 5.7878 6.5286 LDB: ============= START OF LOAD BALANCING ============== 72312.3 LDB: ============== END OF LOAD BALANCING =============== 72312.3 LDB: =============== DONE WITH MIGRATION ================ 72312.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72312.7 LDB: Largest compute 798 load 0.041225 is 12.6% of average load 0.328174 LDB: Average compute 0.011179 is 3.4% of average load 0.328174 LDB: TIME 72312.7 LOAD: AVG 0.328174 MAX 0.356946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72312.7 LOAD: AVG 0.328174 MAX 0.356946 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72312.7 LOAD: AVG 0.328174 MAX 0.345144 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72312.7 LDB: =============== DONE WITH MIGRATION ================ 72312.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46484500 -120.711 30.8651 -249.023 30.8651 158.46 92.4846 -249.023 92.4846 -162.076 GPRESSURE: 46484500 -39.6532 -27.9867 -127.486 145.349 169.923 -105.394 -478.455 175.606 -219.548 PRESSAVG: 46484500 -45.7921 -31.0178 -18.4418 -31.0178 -27.9758 4.26156 -18.4418 4.26156 -4.94302 GPRESSAVG: 46484500 -45.2021 -32.4664 -17.5999 -29.8911 -29.0971 5.14683 -18.5261 2.1907 -4.33651 TIMING: 46484500 CPU: 72313.6, 0.00920573/step Wall: 72313.6, 0.00920573/step, 8.98966 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46484500 1871.1987 10369.9925 6908.3315 89.8958 -81725.8046 761.0714 0.0000 0.0000 24368.3604 -37356.9542 309.6763 -61725.3146 -37183.9619 307.6256 -41.4425 -29.7593 351736.0135 -26.2370 -26.2119 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 -182.727 -231.035 -22.7364 -231.035 287.394 38.1901 -22.7364 38.1901 -0.716052 GPRESSURE: 46485000 -253.474 -276.167 -204.971 -159.452 183.783 121.914 -9.76212 -86.9348 220.046 PRESSAVG: 46485000 -13.0355 -15.7106 -71.5287 -15.7106 -2.00316 -7.74215 -71.5287 -7.74215 6.00093 GPRESSAVG: 46485000 -13.2379 -17.1436 -71.0641 -16.2033 -2.13877 -8.89214 -71.6067 -6.93192 5.38198 TIMING: 46485000 CPU: 72318.2, 0.00922373/step Wall: 72318.2, 0.00922373/step, 9.00595 hours remaining, 3926.460938 MB of memory 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 1939.1964 10289.9494 6856.5536 99.6639 -81642.3807 605.3516 0.0000 0.0000 24417.3550 -37434.3107 310.2989 -61851.6657 -37255.3131 308.9674 34.6502 50.1186 350239.7308 -3.0126 -3.3316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46485000 PRESSURE: 46485500 355.308 47.2893 83.6506 47.2893 519.372 -100.105 83.6506 -100.105 365.029 GPRESSURE: 46485500 249.915 195.683 11.8211 11.5139 528.342 -164.883 -40.3568 -85.8818 501.438 PRESSAVG: 46485500 -66.2374 -12.3569 -32.8196 -12.3569 7.35072 10.3512 -32.8196 10.3512 2.71646 GPRESSAVG: 46485500 -67.9909 -11.8127 -32.0294 -11.5787 7.84698 10.8202 -32.1327 9.79097 3.83991 TIMING: 46485500 CPU: 72322.8, 0.00923761/step Wall: 72322.8, 0.00923761/step, 9.01821 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46485500 1842.7580 10464.2805 6875.2412 92.5721 -81838.8262 862.7774 0.0000 0.0000 24187.2057 -37513.9913 307.3742 -61701.1970 -37341.7668 308.1171 413.2365 426.5648 349976.4545 -18.7234 -18.7680 LDB: ============= START OF LOAD BALANCING ============== 72327.1 LDB: ============== END OF LOAD BALANCING =============== 72327.1 LDB: =============== DONE WITH MIGRATION ================ 72327.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72327.5 LDB: Largest compute 458 load 0.044039 is 13.4% of average load 0.328585 LDB: Average compute 0.011211 is 3.4% of average load 0.328585 LDB: TIME 72327.5 LOAD: AVG 0.328585 MAX 0.35333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72327.5 LOAD: AVG 0.328585 MAX 0.35333 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72327.5 LOAD: AVG 0.328585 MAX 0.346026 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72327.5 LDB: =============== DONE WITH MIGRATION ================ 72327.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46486000 20.493 -20.2258 -22.9215 -20.2258 728.809 134.749 -22.9215 134.749 -33.0677 GPRESSURE: 46486000 100.612 -164.586 190.436 107.996 507.012 47.4654 8.08103 -17.7232 78.4374 PRESSAVG: 46486000 -0.771799 -0.3504 -53.8428 -0.3504 56.3626 -81.6537 -53.8428 -81.6537 -22.7275 GPRESSAVG: 46486000 1.67294 -1.60967 -53.0606 0.938302 54.7332 -81.4904 -53.3786 -81.7378 -22.4757 TIMING: 46486000 CPU: 72327.4, 0.00921444/step Wall: 72327.4, 0.00921444/step, 8.99431 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46486000 1943.7529 10404.5758 6900.9700 80.4185 -81705.4062 809.1161 0.0000 0.0000 24320.2898 -37246.2831 309.0654 -61566.5729 -37074.1658 308.9891 238.7449 228.6871 348914.4216 10.9545 11.3102 PRESSURE: 46486500 450.785 59.1317 28.8693 59.1317 -340.506 -46.3062 28.8693 -46.3062 -44.8001 GPRESSURE: 46486500 503.403 -40.9939 -89.5676 -62.7392 -223.602 -107.098 17.2535 69.3454 -146.16 PRESSAVG: 46486500 -7.22524 -25.9468 -57.4947 -25.9468 45.9926 -25.2322 -57.4947 -25.2322 40.7322 GPRESSAVG: 46486500 -8.42976 -23.5699 -58.0769 -27.9265 47.5506 -23.6522 -56.2278 -23.0053 39.3107 TIMING: 46486500 CPU: 72332, 0.00922909/step Wall: 72332, 0.00922908/step, 9.00733 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46486500 1862.3103 10413.0374 6888.5633 93.5409 -81574.6201 577.3390 0.0000 0.0000 24476.7125 -37263.1167 311.0532 -61739.8292 -37077.8439 309.9864 21.8263 44.5469 349334.5333 26.4999 26.1439 PRESSURE: 46487000 135.598 -92.4698 279.353 -92.4698 59.4481 17.483 279.353 17.483 -338.433 GPRESSURE: 46487000 121.47 -206.303 184.755 -12.5661 174.88 23.9175 47.1705 19.4697 -380.21 PRESSAVG: 46487000 -54.1408 11.8327 -7.57847 11.8327 -35.0307 12.4418 -7.57847 12.4418 4.00799 GPRESSAVG: 46487000 -54.7931 9.66451 -7.76196 14.0048 -34.4478 11.8373 -8.76572 12.5498 4.01751 TIMING: 46487000 CPU: 72336.7, 0.00930011/step Wall: 72336.7, 0.00930011/step, 9.07536 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46487000 1944.2170 10395.6246 6842.1138 98.8156 -81572.3844 591.1234 0.0000 0.0000 24545.7572 -37154.7329 311.9307 -61700.4900 -36981.4522 309.6850 -47.7955 -27.9535 350502.6759 -28.3878 -28.4078 LDB: ============= START OF LOAD BALANCING ============== 72341.9 LDB: ============== END OF LOAD BALANCING =============== 72341.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72341.9 LDB: ============= START OF LOAD BALANCING ============== 72342.3 LDB: Largest compute 590 load 0.042679 is 13.0% of average load 0.328795 LDB: Average compute 0.011223 is 3.4% of average load 0.328795 LDB: TIME 72342.3 LOAD: AVG 0.328795 MAX 0.357234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72342.3 LOAD: AVG 0.328795 MAX 0.357234 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72342.3 LOAD: AVG 0.328795 MAX 0.346674 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72342.3 LDB: =============== DONE WITH MIGRATION ================ 72342.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46487500 -595.224 -90.4504 373.254 -90.4504 365.526 108.414 373.254 108.414 -75.2422 GPRESSURE: 46487500 -507.492 -58.0552 289.937 -59.1486 403.285 26.0818 257.177 184.676 -96.5222 PRESSAVG: 46487500 56.7607 -13.3804 -35.2491 -13.3804 -55.9045 -43.1687 -35.2491 -43.1687 -15.1182 GPRESSAVG: 46487500 56.483 -12.0147 -34.5679 -15.2115 -56.5496 -43.3531 -35.0161 -44.8582 -15.4347 TIMING: 46487500 CPU: 72341.3, 0.00930395/step Wall: 72341.3, 0.00930395/step, 9.07781 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46487500 1934.0898 10377.8957 6873.4770 80.2359 -81109.5720 326.2771 0.0000 0.0000 24243.8427 -37273.7538 308.0939 -61517.5965 -37097.9984 309.7666 -101.6470 -66.9096 349396.2320 -4.7540 -5.1671 PRESSURE: 46488000 45.8219 279.578 -65.5859 279.578 179.119 187.902 -65.5859 187.902 134.335 GPRESSURE: 46488000 42.7065 189.244 123.855 166.823 123.158 256.084 -225.828 246.832 190.595 PRESSAVG: 46488000 -20.6629 -27.1856 -24.7677 -27.1856 -2.69395 -3.52534 -24.7677 -3.52534 -15.2927 GPRESSAVG: 46488000 -20.4347 -26.2918 -24.9244 -27.9151 -1.61846 -2.72346 -25.9701 -5.14726 -14.8957 TIMING: 46488000 CPU: 72346, 0.00934441/step Wall: 72346, 0.00934441/step, 9.11599 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46488000 1892.2560 10388.1593 6884.6810 97.5624 -81600.5289 576.7451 0.0000 0.0000 24425.8207 -37335.3044 310.4065 -61761.1252 -37154.7972 308.9049 119.7587 118.8200 349588.4346 -12.8832 -12.3163 PRESSURE: 46488500 103.208 -386.987 -133.262 -386.987 -215.721 -93.1945 -133.262 -93.1945 -10.3314 GPRESSURE: 46488500 254.645 -394.494 -89.4752 -263.138 -229.105 -4.37499 -127.869 -71.5413 -81.931 PRESSAVG: 46488500 6.86114 -60.57 -33.8583 -60.57 -15.9737 7.55681 -33.8583 7.55681 25.701 GPRESSAVG: 46488500 6.77445 -60.6909 -32.197 -59.9073 -15.518 9.11586 -32.3005 7.77344 25.6663 TIMING: 46488500 CPU: 72350.6, 0.0092639/step Wall: 72350.6, 0.0092639/step, 9.03617 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46488500 1803.3800 10451.1174 6907.4817 99.4294 -81823.8021 774.3203 0.0000 0.0000 24306.6932 -37481.3801 308.8926 -61788.0733 -37305.1669 308.6316 -40.9478 -18.7972 350204.3076 5.5295 5.6409 LDB: ============= START OF LOAD BALANCING ============== 72356.8 LDB: ============== END OF LOAD BALANCING =============== 72356.8 LDB: =============== DONE WITH MIGRATION ================ 72356.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72357.2 LDB: Largest compute 282 load 0.042154 is 12.9% of average load 0.327715 LDB: Average compute 0.011219 is 3.4% of average load 0.327715 LDB: TIME 72357.2 LOAD: AVG 0.327715 MAX 0.352897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72357.2 LOAD: AVG 0.327715 MAX 0.352897 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72357.2 LOAD: AVG 0.327715 MAX 0.345517 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72357.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72357.2 PRESSURE: 46489000 155.219 391.204 99.8229 391.204 -162.196 375.778 99.8229 375.778 358.028 GPRESSURE: 46489000 97.347 376.467 107.974 393.696 -164.152 250.692 151.414 420.875 411.002 PRESSAVG: 46489000 19.2031 5.67831 -14.4359 5.67831 -4.69557 -4.04895 -14.4359 -4.04895 -2.57858 GPRESSAVG: 46489000 19.0917 5.63971 -14.2887 3.9757 -3.44063 -6.96014 -12.639 -2.50825 -0.909051 TIMING: 46489000 CPU: 72355.3, 0.00928567/step Wall: 72355.3, 0.00928567/step, 9.05611 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46489000 1948.7658 10384.8293 6870.2460 79.2312 -81622.9647 741.6294 0.0000 0.0000 24208.4659 -37389.7969 307.6443 -61598.2628 -37210.7822 308.6059 117.0170 114.7323 349190.1782 3.9763 4.9140 PRESSURE: 46489500 312.858 257.897 12.4628 257.897 214.438 285.28 12.4628 285.28 -461.071 GPRESSURE: 46489500 143.503 191.854 -119.841 136.491 322.125 341.268 56.181 349.673 -343.967 PRESSAVG: 46489500 30.0439 -34.3883 -24.2491 -34.3883 -16.7542 -36.4319 -24.2491 -36.4319 40.9473 GPRESSAVG: 46489500 29.8402 -32.6139 -23.886 -33.576 -17.5998 -33.7059 -23.4801 -37.06 39.8356 TIMING: 46489500 CPU: 72359.9, 0.00921403/step Wall: 72359.9, 0.00921403/step, 8.98496 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46489500 1894.6687 10398.1375 6930.8429 94.8193 -81485.5001 712.9490 0.0000 0.0000 24391.6701 -37062.4125 309.9725 -61454.0826 -36871.6912 309.1411 22.0753 40.5536 349781.1350 18.0790 17.3587 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 -95.1726 -42.5088 -203.041 -42.5088 -95.9009 211.562 -203.041 211.562 242.731 GPRESSURE: 46490000 -3.13733 -37.1065 -153.654 -60.8101 -203.999 297.328 -356.763 345.289 286.084 PRESSAVG: 46490000 6.21195 -30.0692 2.79782 -30.0692 -19.1594 -4.37631 2.79782 -4.37631 29.2151 GPRESSAVG: 46490000 7.02916 -28.2912 2.78906 -29.7 -20.686 -4.90547 3.37678 -3.37147 29.7961 TIMING: 46490000 CPU: 72364.5, 0.00926232/step Wall: 72364.5, 0.00926232/step, 9.03076 hours remaining, 3926.460938 MB of memory 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 1843.8396 10393.0674 6857.6293 96.0922 -81302.3902 494.7738 0.0000 0.0000 24279.1150 -37337.8729 308.5422 -61616.9879 -37157.7533 308.8048 17.2193 26.3157 349618.6751 5.4226 5.3797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46490000 PRESSURE: 46490500 23.6466 229.696 -147.388 229.696 336.439 238.277 -147.388 238.277 -248.52 GPRESSURE: 46490500 56.4058 462.967 -59.1497 294.603 230.377 194.522 -1.01627 358.756 -113.396 PRESSAVG: 46490500 4.20714 -50.7026 -40.3215 -50.7026 23.0927 44.2282 -40.3215 44.2282 -14.2925 GPRESSAVG: 46490500 5.62407 -49.2883 -39.9299 -50.4111 23.3499 43.1256 -37.999 45.1471 -13.7935 TIMING: 46490500 CPU: 72369.1, 0.00924324/step Wall: 72369.1, 0.00924324/step, 9.01087 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46490500 1920.8569 10432.3493 6900.6699 104.0172 -81512.0989 631.7663 0.0000 0.0000 24278.1459 -37244.2933 308.5298 -61522.4392 -37069.7475 308.9565 37.1884 57.7956 350734.1557 4.3358 5.0601 LDB: ============= START OF LOAD BALANCING ============== 72371.6 LDB: ============== END OF LOAD BALANCING =============== 72371.6 LDB: =============== DONE WITH MIGRATION ================ 72371.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72372 LDB: Largest compute 454 load 0.045825 is 14.0% of average load 0.328198 LDB: Average compute 0.011200 is 3.4% of average load 0.328198 LDB: TIME 72372 LOAD: AVG 0.328198 MAX 0.356188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72372 LOAD: AVG 0.328198 MAX 0.356188 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72372 LOAD: AVG 0.328198 MAX 0.345531 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72372 LDB: =============== DONE WITH MIGRATION ================ 72372 Info: useSync: 1 useProxySync: 0 PRESSURE: 46491000 -100.781 96.2687 -403.722 96.2687 -354.525 229.892 -403.722 229.892 113.27 GPRESSURE: 46491000 -79.5344 89.4025 -252.336 47.3524 -174.085 72.0574 -353.975 38.1964 -9.68449 PRESSAVG: 46491000 -14.9566 16.2082 -84.8649 16.2082 -3.36932 1.06989 -84.8649 1.06989 -11.3594 GPRESSAVG: 46491000 -15.0432 14.3683 -82.4886 15.976 -2.30384 0.651847 -86.6164 -0.564998 -13.0521 TIMING: 46491000 CPU: 72373.8, 0.00927399/step Wall: 72373.8, 0.00927399/step, 9.03957 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46491000 1933.9292 10454.8224 6918.4931 89.2919 -81003.6435 419.2439 0.0000 0.0000 24402.2083 -36785.6547 310.1064 -61187.8630 -36609.4083 310.0760 -114.0119 -87.7679 352858.8629 -9.8951 -10.1330 PRESSURE: 46491500 -36.1913 -60.9131 -361.825 -60.9131 -57.2257 361.168 -361.825 361.168 -339.347 GPRESSURE: 46491500 -53.5532 49.8463 -429.551 -73.0724 39.4569 335.954 -295.948 444.74 -360.265 PRESSAVG: 46491500 -25.8249 -54.0584 -31.2796 -54.0584 3.0822 1.47904 -31.2796 1.47904 -4.27901 GPRESSAVG: 46491500 -25.0005 -54.7487 -31.0895 -53.0445 1.5737 2.52979 -33.0676 5.27864 -3.7286 TIMING: 46491500 CPU: 72378.4, 0.00918628/step Wall: 72378.4, 0.00918628/step, 8.95279 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46491500 1914.7716 10506.4530 6903.4684 94.2380 -81262.3473 639.2256 0.0000 0.0000 24180.4146 -37023.7760 307.2879 -61204.1906 -36850.5327 310.8667 -144.2547 -124.7871 351513.2852 -9.0072 -9.0518 PRESSURE: 46492000 572.255 256.951 321.146 256.951 95.2169 -313.365 321.146 -313.365 275.665 GPRESSURE: 46492000 516.829 266.629 297.24 90.3724 173.476 -352.733 284.277 -186.735 330.181 PRESSAVG: 46492000 -32.0609 -39.3855 -76.6583 -39.3855 83.8098 -21.3201 -76.6583 -21.3201 14.4878 GPRESSAVG: 46492000 -32.6499 -37.4616 -76.4259 -39.5246 85.0444 -22.4862 -75.7866 -20.1984 15.0247 TIMING: 46492000 CPU: 72383, 0.00919803/step Wall: 72383, 0.00919803/step, 8.96297 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46492000 1933.4991 10578.5939 6885.8316 88.9224 -81902.7142 954.7504 0.0000 0.0000 24473.7024 -36987.4144 311.0150 -61461.1168 -36811.5965 309.6796 314.3789 340.1623 349757.6414 22.0789 22.4731 LDB: ============= START OF LOAD BALANCING ============== 72386.3 LDB: ============== END OF LOAD BALANCING =============== 72386.3 LDB: =============== DONE WITH MIGRATION ================ 72386.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72386.7 LDB: Largest compute 666 load 0.043281 is 13.2% of average load 0.328370 LDB: Average compute 0.011204 is 3.4% of average load 0.328370 LDB: TIME 72386.7 LOAD: AVG 0.32837 MAX 0.356261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72386.7 LOAD: AVG 0.32837 MAX 0.356261 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72386.7 LOAD: AVG 0.32837 MAX 0.345644 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72386.7 LDB: =============== DONE WITH MIGRATION ================ 72386.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46492500 -173.147 -148.664 -396.556 -148.664 79.8725 -235.756 -396.556 -235.756 41.3493 GPRESSURE: 46492500 -199.829 -247.087 -350.071 -108.601 131.601 -270.111 -316.291 -118.669 40.2577 PRESSAVG: 46492500 -68.8534 -75.0487 -31.6546 -75.0487 68.6539 -28.5425 -31.6546 -28.5425 24.7218 GPRESSAVG: 46492500 -67.6715 -76.1558 -31.426 -74.2861 69.8058 -26.8125 -29.6175 -27.9207 24.4102 TIMING: 46492500 CPU: 72387.6, 0.00923719/step Wall: 72387.6, 0.00923719/step, 8.99984 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46492500 1887.1225 10445.4987 6914.3356 78.7178 -81378.4887 785.2642 0.0000 0.0000 24361.8408 -36905.7091 309.5934 -61267.5499 -36729.4242 310.3456 -17.3084 -9.3235 351615.9340 8.1741 8.8482 PRESSURE: 46493000 -69.131 308.236 105.798 308.236 -162.295 -143.371 105.798 -143.371 99.99 GPRESSURE: 46493000 -136.198 164.641 76.8838 266.558 -127.334 -201.698 28.6002 -151.041 172.887 PRESSAVG: 46493000 8.03799 -46.6111 -10.0844 -46.6111 35.9748 -9.85527 -10.0844 -9.85527 -2.10769 GPRESSAVG: 46493000 6.77842 -46.0356 -8.47035 -47.9681 35.9157 -9.5966 -10.8162 -8.66398 -3.72677 TIMING: 46493000 CPU: 72392.2, 0.00930975/step Wall: 72392.2, 0.00930974/step, 9.06924 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46493000 1879.2723 10494.6347 6924.4706 89.6462 -81342.6258 513.9489 0.0000 0.0000 24498.6907 -36941.9623 311.3325 -61440.6530 -36760.1758 310.1703 -43.8121 -30.2151 351261.8343 13.9684 12.9891 PRESSURE: 46493500 -495.959 202.15 -53.9955 202.15 138.09 501.654 -53.9955 501.654 -231.759 GPRESSURE: 46493500 -537.749 98.8565 -169.336 240.738 184.046 394.426 -45.4227 349.41 -188.508 PRESSAVG: 46493500 14.4978 -31.4155 -13.9556 -31.4155 -19.6643 -21.6728 -13.9556 -21.6728 20.9613 GPRESSAVG: 46493500 14.8492 -31.419 -13.0045 -32.0287 -20.0747 -22.2971 -14.0658 -22.019 20.911 TIMING: 46493500 CPU: 72396.9, 0.00926615/step Wall: 72396.9, 0.00926615/step, 9.02549 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46493500 1881.2557 10622.0408 6904.7893 96.9263 -81374.7214 556.2951 0.0000 0.0000 24458.1843 -36855.2299 310.8178 -61313.4142 -36685.7252 311.7788 -196.5428 -180.7372 350371.1640 5.2649 5.2285 LDB: ============= START OF LOAD BALANCING ============== 72401.2 LDB: ============== END OF LOAD BALANCING =============== 72401.2 LDB: =============== DONE WITH MIGRATION ================ 72401.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72401.5 LDB: Largest compute 454 load 0.042419 is 12.9% of average load 0.327607 LDB: Average compute 0.011196 is 3.4% of average load 0.327607 LDB: TIME 72401.5 LOAD: AVG 0.327607 MAX 0.351076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72401.5 LOAD: AVG 0.327607 MAX 0.351076 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72401.5 LOAD: AVG 0.327607 MAX 0.344903 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72401.5 LDB: =============== DONE WITH MIGRATION ================ 72401.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46494000 -163.268 77.1742 59.8566 77.1742 112.045 -126.715 59.8566 -126.715 39.2339 GPRESSURE: 46494000 -122.946 116.922 33.7188 -21.618 80.9013 -200.804 102.711 -102.186 65.9805 PRESSAVG: 46494000 42.0999 -12.688 -23.6369 -12.688 -40.0549 6.67223 -23.6369 6.67223 8.85432 GPRESSAVG: 46494000 41.4081 -14.7645 -22.7237 -11.0596 -40.4582 6.58958 -24.7273 5.95894 8.90864 TIMING: 46494000 CPU: 72401.5, 0.00926975/step Wall: 72401.5, 0.00926975/step, 9.02771 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46494000 1874.3036 10540.9276 6923.8249 92.2446 -81206.2883 551.4402 0.0000 0.0000 24520.4539 -36703.0935 311.6091 -61223.5474 -36523.8456 311.8671 -3.9963 7.9787 350893.3575 3.6331 3.2862 PRESSURE: 46494500 508.5 41.0104 154.983 41.0104 73.5035 182.607 154.983 182.607 713.245 GPRESSURE: 46494500 599.63 88.2462 197.477 -18.6418 176.05 212.701 271.411 224.287 552.454 PRESSAVG: 46494500 47.5631 -40.0465 -18.6625 -40.0465 -19.1238 -9.02508 -18.6625 -9.02508 -15.3458 GPRESSAVG: 46494500 47.154 -40.1502 -18.82 -39.5312 -19.0424 -9.22399 -18.9596 -10.2919 -16.9501 TIMING: 46494500 CPU: 72406.1, 0.00927622/step Wall: 72406.1, 0.00927622/step, 9.03272 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46494500 1879.4703 10420.3735 6905.0498 97.8093 -81472.5341 726.4028 0.0000 0.0000 24543.7622 -36899.6661 311.9053 -61443.4283 -36714.2818 311.1280 431.7496 442.7113 350985.1365 4.3645 3.7205 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 94.3395 -264.087 -193.511 -264.087 85.4185 -9.94087 -193.511 -9.94087 646.538 GPRESSURE: 46495000 65.451 -325.346 -205.469 -104.676 208.144 29.9402 -148.173 -70.1311 622.173 PRESSAVG: 46495000 40.0267 -75.2624 -13.3231 -75.2624 -26.0956 10.1691 -13.3231 10.1691 -8.36631 GPRESSAVG: 46495000 41.5562 -75.056 -11.671 -76.828 -26.0919 11.1344 -11.0562 11.6515 -5.0755 TIMING: 46495000 CPU: 72410.7, 0.00923527/step Wall: 72410.7, 0.00923527/step, 8.99156 hours remaining, 3926.460938 MB of memory 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 1939.0309 10455.4533 6884.8040 86.5605 -81428.9936 736.6546 0.0000 0.0000 24525.1003 -36801.3899 311.6682 -61326.4902 -36617.7297 310.6303 275.4321 298.5893 351621.3850 1.8549 3.4629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46495000 LDB: ============= START OF LOAD BALANCING ============== 72416 LDB: ============== END OF LOAD BALANCING =============== 72416 LDB: =============== DONE WITH MIGRATION ================ 72416 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72416.3 LDB: Largest compute 3083 load 0.041330 is 12.6% of average load 0.327550 LDB: Average compute 0.011195 is 3.4% of average load 0.327550 LDB: TIME 72416.3 LOAD: AVG 0.32755 MAX 0.35378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72416.3 LOAD: AVG 0.32755 MAX 0.35378 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72416.3 LOAD: AVG 0.32755 MAX 0.344647 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72416.4 LDB: =============== DONE WITH MIGRATION ================ 72416.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46495500 11.1792 29.2883 202.652 29.2883 133.168 -424.084 202.652 -424.084 137.762 GPRESSURE: 46495500 20.5997 202.651 90.5726 38.1152 234.59 -538.732 35.3663 -262.962 44.6416 PRESSAVG: 46495500 61.4936 -5.79692 25.9954 -5.79692 22.6295 59.3714 25.9954 59.3714 -13.5112 GPRESSAVG: 46495500 61.2285 -4.26811 25.2505 -6.86452 21.9452 59.4379 26.1318 60.2137 -14.0772 TIMING: 46495500 CPU: 72415.4, 0.00924105/step Wall: 72415.4, 0.00924105/step, 8.99591 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46495500 1855.3233 10402.6779 6910.1902 96.6332 -81540.4986 738.8917 0.0000 0.0000 24562.1843 -36974.5980 312.1394 -61536.7823 -36791.3392 310.4381 94.0364 99.9437 351224.1432 23.5373 23.0322 PRESSURE: 46496000 -382.256 -96.4617 363.296 -96.4617 -375.356 -106.544 363.296 -106.544 -251.773 GPRESSURE: 46496000 -369.772 -211.416 388.089 -49.2468 -364.423 -48.8529 187.745 57.1919 -212.211 PRESSAVG: 46496000 21.3722 9.28864 52.1839 9.28864 37.5413 -9.62307 52.1839 -9.62307 -31.9716 GPRESSAVG: 46496000 20.7856 8.32317 51.6869 8.89544 37.029 -9.99748 54.9996 -10.4587 -30.9652 TIMING: 46496000 CPU: 72420, 0.00921534/step Wall: 72420, 0.00921534/step, 8.9696 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46496000 1961.4382 10589.0332 6943.0287 94.6880 -81086.6797 486.0683 0.0000 0.0000 24471.1720 -36541.2511 310.9828 -61012.4231 -36363.4899 311.3005 -336.4617 -315.4686 351344.0863 8.9806 8.9498 PRESSURE: 46496500 354.064 -40.163 -15.1082 -40.163 71.792 20.2426 -15.1082 20.2426 105.204 GPRESSURE: 46496500 227.297 -235.772 -19.9223 -175.323 90.2964 -94.5654 133.813 52.9061 304.493 PRESSAVG: 46496500 6.24443 -48.733 21.8175 -48.733 21.157 -31.4186 21.8175 -31.4186 22.2248 GPRESSAVG: 46496500 5.41133 -51.2028 21.3828 -49.3359 20.9213 -30.679 21.6864 -32.937 23.6196 TIMING: 46496500 CPU: 72424.6, 0.0092309/step Wall: 72424.6, 0.0092309/step, 8.98346 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46496500 1897.6400 10403.4183 6918.6732 82.0974 -81054.1137 595.3077 0.0000 0.0000 24563.6188 -36593.3583 312.1577 -61156.9771 -36412.8061 311.4605 177.0199 207.3621 350176.8803 16.5421 16.6507 LDB: ============= START OF LOAD BALANCING ============== 72430.8 LDB: ============== END OF LOAD BALANCING =============== 72430.8 LDB: =============== DONE WITH MIGRATION ================ 72430.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72431.1 LDB: Largest compute 3084 load 0.045350 is 13.9% of average load 0.327404 LDB: Average compute 0.011198 is 3.4% of average load 0.327404 LDB: TIME 72431.1 LOAD: AVG 0.327404 MAX 0.3541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72431.1 LOAD: AVG 0.327404 MAX 0.3541 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72431.1 LOAD: AVG 0.327404 MAX 0.344602 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72431.1 LDB: =============== DONE WITH MIGRATION ================ 72431.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46497000 386.927 52.9659 -337.452 52.9659 127.178 -395.466 -337.452 -395.466 907.56 GPRESSURE: 46497000 486.441 46.3048 -421.659 141.321 87.8827 -175.884 -346.886 -199.497 879.874 PRESSAVG: 46497000 -27.4187 -17.8546 -36.9464 -17.8546 34.209 -36.8344 -36.9464 -36.8344 -5.69032 GPRESSAVG: 46497000 -28.7839 -18.8863 -36.102 -19.0511 35.4228 -37.1952 -38.2764 -35.8296 -6.27884 TIMING: 46497000 CPU: 72429.2, 0.00929363/step Wall: 72429.2, 0.00929363/step, 9.04321 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46497000 1850.9752 10468.4514 6881.1115 93.6879 -81291.6762 646.1045 0.0000 0.0000 24459.0430 -36892.3027 310.8287 -61351.3457 -36726.9395 312.1147 473.8880 484.7327 350833.3466 0.3667 0.1200 PRESSURE: 46497500 -113.039 317.334 -384.163 317.334 334.483 15.5548 -384.163 15.5548 -404.848 GPRESSURE: 46497500 -78.41 239.972 -403.403 305.972 452.206 -6.01857 -459.637 108.095 -482.791 PRESSAVG: 46497500 -1.46169 -78.5351 -45.1948 -78.5351 -18.4327 -13.1628 -45.1948 -13.1628 -2.34271 GPRESSAVG: 46497500 -1.86139 -78.25 -45.2628 -78.7599 -20.1401 -13.818 -46.608 -13.0316 -2.11336 TIMING: 46497500 CPU: 72433.9, 0.00924278/step Wall: 72433.9, 0.00924278/step, 8.99245 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46497500 1862.0918 10481.5473 6912.1654 98.6880 -81093.9728 571.0777 0.0000 0.0000 24350.2400 -36818.1625 309.4460 -61168.4026 -36636.8660 310.4825 -61.1348 -36.3318 351040.7175 -7.4124 -8.0383 PRESSURE: 46498000 -223.438 -121.246 -372.658 -121.246 49.9029 -42.77 -372.658 -42.77 356.889 GPRESSURE: 46498000 -172.808 -213.629 -438.996 13.8355 -7.15193 -43.7082 -321.668 -81.2115 359.696 PRESSAVG: 46498000 -38.283 41.2476 -31.9382 41.2476 18.6601 -7.45899 -31.9382 -7.45899 13.8161 GPRESSAVG: 46498000 -38.5191 42.4534 -31.4827 40.9647 19.2923 -8.88859 -30.409 -8.28063 14.2749 TIMING: 46498000 CPU: 72438.5, 0.00923342/step Wall: 72438.5, 0.00923342/step, 8.98207 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46498000 1863.3323 10455.9812 6951.0389 87.7562 -81474.4512 688.8947 0.0000 0.0000 24321.3445 -37106.1034 309.0788 -61427.4479 -36915.5109 310.0649 61.1178 59.9119 353162.2741 -1.9356 -1.6506 PRESSURE: 46498500 -199.377 127.327 368.658 127.327 -137.003 226.428 368.658 226.428 70.0447 GPRESSURE: 46498500 -288.7 -118.438 397.582 47.0864 -12.8419 266.324 331.357 228.981 111.248 PRESSAVG: 46498500 -37.8189 -9.32676 -54.0896 -9.32676 13.6539 -44.9575 -54.0896 -44.9575 12.966 GPRESSAVG: 46498500 -36.5836 -10.0584 -53.7182 -10.0308 13.5298 -43.6733 -54.0807 -45.7343 12.3012 TIMING: 46498500 CPU: 72443.1, 0.00917279/step Wall: 72443.1, 0.00917279/step, 8.92181 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46498500 1901.6135 10422.0128 6920.9193 93.8518 -81466.4173 603.5525 0.0000 0.0000 24300.5186 -37223.9488 308.8142 -61524.4674 -37051.0842 309.6564 -88.7786 -63.4312 350457.1189 -3.7330 -3.5842 LDB: ============= START OF LOAD BALANCING ============== 72445.5 LDB: ============== END OF LOAD BALANCING =============== 72445.5 LDB: =============== DONE WITH MIGRATION ================ 72445.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72445.9 LDB: Largest compute 3083 load 0.047045 is 14.3% of average load 0.327975 LDB: Average compute 0.011222 is 3.4% of average load 0.327975 LDB: TIME 72445.9 LOAD: AVG 0.327975 MAX 0.354914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72445.9 LOAD: AVG 0.327975 MAX 0.354914 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72445.9 LOAD: AVG 0.327975 MAX 0.345733 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72445.9 LDB: =============== DONE WITH MIGRATION ================ 72445.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46499000 -20.9557 -76.8984 147.17 -76.8984 -275.481 146.576 147.17 146.576 200.033 GPRESSURE: 46499000 -43.6105 -35.3002 53.3643 154.341 -182.948 -37.6089 223.521 205.313 215.983 PRESSAVG: 46499000 -37.3004 4.73534 12.7202 4.73534 41.6096 10.9373 12.7202 10.9373 33.4962 GPRESSAVG: 46499000 -36.3259 4.99062 13.4359 7.44526 41.3518 10.6409 12.6978 11.5062 31.4776 TIMING: 46499000 CPU: 72447.7, 0.00924511/step Wall: 72447.7, 0.00924511/step, 8.99087 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46499000 1907.6517 10493.1998 6985.4645 78.5573 -81272.1711 626.6738 0.0000 0.0000 24415.1705 -36765.4535 310.2712 -61180.6240 -36595.7879 311.0851 -32.1349 -3.5252 351344.9117 12.6018 12.1678 PRESSURE: 46499500 218.238 -241.062 -103.223 -241.062 -185.729 -112.912 -103.223 -112.912 80.7024 GPRESSURE: 46499500 175.097 -135.634 -147.274 -124.764 -52.9898 -330.23 -122.06 -41.4411 64.793 PRESSAVG: 46499500 30.7148 22.6263 -10.0553 22.6263 30.7556 -26.4913 -10.0553 -26.4913 14.6823 GPRESSAVG: 46499500 29.0957 22.945 -8.90909 22.1086 31.413 -26.3913 -10.9268 -27.0241 15.7566 TIMING: 46499500 CPU: 72452.3, 0.00924566/step Wall: 72452.3, 0.00924566/step, 8.99012 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46499500 1891.6152 10516.3068 6870.4697 82.2563 -81576.8064 736.7626 0.0000 0.0000 24450.1748 -37029.2210 310.7160 -61479.3958 -36850.6293 311.2246 37.7372 62.3001 350341.2393 25.3842 25.4218 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 -699.818 -323.785 -65.8655 -323.785 367.805 165.188 -65.8655 165.188 -520.938 GPRESSURE: 46500000 -728.627 -147.395 -54.9941 -194.283 284.61 79.8474 -182.632 -43.5389 -407.24 PRESSAVG: 46500000 -32.8409 -23.9414 -23.4556 -23.9414 53.466 -17.4101 -23.4556 -17.4101 21.3654 GPRESSAVG: 46500000 -29.6632 -25.7172 -24.5211 -22.9908 51.9671 -16.2494 -22.2356 -16.3815 20.7134 TIMING: 46500000 CPU: 72456.9, 0.00927956/step Wall: 72456.9, 0.00927956/step, 9.02179 hours remaining, 3926.460938 MB of memory 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 1930.7743 10594.3009 6934.1707 77.1054 -81640.6241 657.9535 0.0000 0.0000 24387.4525 -37058.8667 309.9189 -61446.3192 -36895.8987 310.8513 -284.3170 -283.7524 351155.7698 13.9969 14.3391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500000 LDB: ============= START OF LOAD BALANCING ============== 72460.3 LDB: ============== END OF LOAD BALANCING =============== 72460.3 LDB: =============== DONE WITH MIGRATION ================ 72460.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72460.7 LDB: Largest compute 3083 load 0.045116 is 13.8% of average load 0.327930 LDB: Average compute 0.011209 is 3.4% of average load 0.327930 LDB: TIME 72460.7 LOAD: AVG 0.32793 MAX 0.348719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72460.7 LOAD: AVG 0.32793 MAX 0.348719 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72460.7 LOAD: AVG 0.32793 MAX 0.345698 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72460.7 LDB: =============== DONE WITH MIGRATION ================ 72460.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46500500 81.6729 -114.389 104.917 -114.389 -28.7036 -283.093 104.917 -283.093 -56.7509 GPRESSURE: 46500500 128.88 -253.022 61.9513 -153.047 -58.2035 -326.305 234.562 -546.052 -77.8521 PRESSAVG: 46500500 -75.0752 -13.3513 11.2951 -13.3513 52.3062 -77.0795 11.2951 -77.0795 14.536 GPRESSAVG: 46500500 -72.9026 -10.7011 10.254 -12.4274 52.0133 -77.2265 11.4601 -77.3148 14.4949 TIMING: 46500500 CPU: 72461.6, 0.00922989/step Wall: 72461.6, 0.00922989/step, 8.97222 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46500500 1945.5477 10388.7846 6873.9602 74.9633 -81673.0536 819.5115 0.0000 0.0000 24290.3429 -37279.9433 308.6848 -61570.2862 -37096.3551 309.8021 -1.2605 -2.3919 350352.0286 -2.7443 -2.1314 PRESSURE: 46501000 36.5707 -7.53974 93.624 -7.53974 -239.534 130.885 93.624 130.885 -233.848 GPRESSURE: 46501000 -65.9099 -46.514 -37.7327 -70.8566 -225.63 109.488 157.843 -47.7622 -80.9889 PRESSAVG: 46501000 18.1206 -4.53407 -29.9725 -4.53407 -3.6954 -33.4398 -29.9725 -33.4398 -18.7221 GPRESSAVG: 46501000 16.3953 -4.11904 -30.0515 -4.65585 -3.74096 -33.6621 -30.4553 -33.4361 -18.9021 TIMING: 46501000 CPU: 72466.2, 0.00921941/step Wall: 72466.2, 0.00921941/step, 8.96075 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46501000 1848.8006 10508.5187 6864.6953 70.4974 -81433.6473 571.7403 0.0000 0.0000 24602.7680 -36966.6269 312.6552 -61569.3949 -36790.9212 309.8227 -145.6037 -124.1763 349131.7541 -1.4323 -2.0826 PRESSURE: 46501500 -133.529 -34.1467 117.862 -34.1467 -131.187 -265.722 117.862 -265.722 526.874 GPRESSURE: 46501500 -50.6411 -39.9466 34.4976 21.9265 -199.997 -325.124 100.244 -328.215 520.869 PRESSAVG: 46501500 -25.2864 -74.2341 -37.6627 -74.2341 39.1053 -41.3858 -37.6627 -41.3858 -1.43216 GPRESSAVG: 46501500 -25.9243 -73.3353 -37.448 -73.1502 38.2592 -41.1614 -38.0156 -40.7855 -2.07446 TIMING: 46501500 CPU: 72470.8, 0.00925135/step Wall: 72470.8, 0.00925135/step, 8.99052 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46501500 1898.1883 10344.9066 6860.4967 87.0172 -81214.2435 475.6358 0.0000 0.0000 24297.0701 -37250.9288 308.7703 -61547.9989 -37074.1808 310.1607 87.3860 90.0769 349912.7562 4.1289 3.4202 LDB: ============= START OF LOAD BALANCING ============== 72475.1 LDB: ============== END OF LOAD BALANCING =============== 72475.1 LDB: =============== DONE WITH MIGRATION ================ 72475.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72475.5 LDB: Largest compute 3083 load 0.043155 is 13.1% of average load 0.329010 LDB: Average compute 0.011252 is 3.4% of average load 0.329010 LDB: TIME 72475.5 LOAD: AVG 0.32901 MAX 0.356259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72475.5 LOAD: AVG 0.32901 MAX 0.356259 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72475.5 LOAD: AVG 0.32901 MAX 0.34666 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72475.5 LDB: =============== DONE WITH MIGRATION ================ 72475.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46502000 392.941 4.89519 -127.24 4.89519 156.334 -75.1137 -127.24 -75.1137 -168.817 GPRESSURE: 46502000 368.268 -28.7794 -177.127 -275.3 152.958 -29.337 -9.57085 -47.23 -37.2759 PRESSAVG: 46502000 16.1241 -11.0847 23.7883 -11.0847 -18.5251 -38.5646 23.7883 -38.5646 1.53926 GPRESSAVG: 46502000 16.2187 -10.4073 22.8305 -11.1951 -19.9141 -40.074 24.5837 -37.5598 2.27507 TIMING: 46502000 CPU: 72475.4, 0.00923727/step Wall: 72475.4, 0.00923727/step, 8.97554 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46502000 1870.8280 10366.8121 6890.9487 97.7159 -81488.9152 664.8325 0.0000 0.0000 24248.5423 -37349.2357 308.1536 -61597.7779 -37178.7030 309.2845 126.8195 161.3169 349734.8254 -0.2872 -0.4735 PRESSURE: 46502500 442.299 17.4637 47.7096 17.4637 443.589 96.9272 47.7096 96.9272 33.2291 GPRESSURE: 46502500 534.329 32.5356 101.072 53.3435 523.047 15.9528 -76.3067 56.657 -147.608 PRESSAVG: 46502500 -28.092 -20.5091 30.9227 -20.5091 4.9313 -54.8738 30.9227 -54.8738 14.5192 GPRESSAVG: 46502500 -27.9652 -20.3196 31.0994 -19.3082 3.66271 -57.952 31.1205 -54.7396 15.1863 TIMING: 46502500 CPU: 72480, 0.00925994/step Wall: 72480, 0.00925994/step, 8.99629 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46502500 1911.0635 10482.6757 6943.9533 101.6763 -81396.5849 695.6514 0.0000 0.0000 24467.6327 -36793.9320 310.9379 -61261.5647 -36611.5825 310.0592 306.3723 303.2558 349147.9807 -2.8805 -3.0387 PRESSURE: 46503000 259.997 -151.072 209.761 -151.072 297.539 104.908 209.761 104.908 -120.034 GPRESSURE: 46503000 391.1 -270.949 31.0596 -95.6475 298.684 156.945 198.824 50.9835 -182.75 PRESSAVG: 46503000 20.1908 -31.8127 -20.8678 -31.8127 16.518 10.9178 -20.8678 10.9178 12.4927 GPRESSAVG: 46503000 16.6992 -29.0996 -21.6062 -31.8642 18.1473 13.2027 -21.4105 10.1225 13.6955 TIMING: 46503000 CPU: 72484.6, 0.0091877/step Wall: 72484.6, 0.0091877/step, 8.92483 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46503000 1943.6568 10415.4393 6907.3836 96.4229 -81331.6012 559.6522 0.0000 0.0000 24549.5659 -36859.4805 311.9791 -61409.0464 -36672.8778 311.3163 145.8343 169.0114 349626.8197 16.4005 16.1807 LDB: ============= START OF LOAD BALANCING ============== 72489.9 LDB: ============== END OF LOAD BALANCING =============== 72489.9 LDB: =============== DONE WITH MIGRATION ================ 72489.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72490.2 LDB: Largest compute 3020 load 0.042210 is 12.8% of average load 0.330181 LDB: Average compute 0.011236 is 3.4% of average load 0.330181 LDB: TIME 72490.2 LOAD: AVG 0.330181 MAX 0.357823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72490.3 LOAD: AVG 0.330181 MAX 0.357823 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72490.3 LOAD: AVG 0.330181 MAX 0.347722 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72490.3 LDB: =============== DONE WITH MIGRATION ================ 72490.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46503500 26.3296 362.436 -139.757 362.436 -141.026 69.3992 -139.757 69.3992 360.251 GPRESSURE: 46503500 61.4505 94.1375 -91.4966 471.375 -76.3647 166.26 -222.307 -108.27 330.176 PRESSAVG: 46503500 40.5287 -4.83137 -14.7297 -4.83137 12.4522 31.8632 -14.7297 31.8632 11.6526 GPRESSAVG: 46503500 43.1421 -6.63637 -12.8887 -2.61987 10.7995 32.828 -14.2325 32.5401 11.4447 TIMING: 46503500 CPU: 72489.3, 0.00926955/step Wall: 72489.3, 0.00926955/step, 9.00305 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46503500 1957.6796 10389.7781 6885.4297 92.9905 -81278.7362 606.0874 0.0000 0.0000 24219.6279 -37127.1430 307.7862 -61346.7709 -36959.7038 311.1064 81.8514 105.0873 349829.5687 21.5445 21.7955 PRESSURE: 46504000 169.531 189.666 -176.202 189.666 -493.683 -41.7068 -176.202 -41.7068 170.571 GPRESSURE: 46504000 165.534 407.998 -227.793 67.9631 -404.971 -95.9063 29.2398 -24.4793 110.624 PRESSAVG: 46504000 -14.7392 -40.134 -77.0214 -40.134 24.2667 28.1719 -77.0214 28.1719 16.5563 GPRESSAVG: 46504000 -16.7532 -38.2351 -77.8726 -42.4086 25.6291 28.7252 -77.5312 28.7874 15.6546 TIMING: 46504000 CPU: 72493.9, 0.00926539/step Wall: 72493.9, 0.00926539/step, 8.99772 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46504000 1937.4805 10375.1672 6912.6900 86.2316 -81543.0889 643.7861 0.0000 0.0000 24390.8509 -37196.8827 309.9621 -61587.7336 -37008.4783 309.7257 -51.1939 -42.9381 350141.6751 8.6946 8.1768 PRESSURE: 46504500 -361.274 215.234 -350.333 215.234 273.052 30.3236 -350.333 30.3236 -15.134 GPRESSURE: 46504500 -350.388 0.0484812 -146.857 399.463 323.412 33.4095 -142.204 155.304 -34.8514 PRESSAVG: 46504500 -62.4568 35.1939 -11.5183 35.1939 58.0188 8.42365 -11.5183 8.42365 44.809 GPRESSAVG: 46504500 -63.1767 35.3558 -11.9429 37.4623 57.4337 9.64918 -12.393 9.60862 44.4764 TIMING: 46504500 CPU: 72498.5, 0.00919913/step Wall: 72498.5, 0.00919914/step, 8.93211 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46504500 1917.8628 10493.0533 6896.6812 79.5104 -81207.4064 538.9524 0.0000 0.0000 24231.9619 -37049.3845 307.9429 -61281.3464 -36881.6957 309.5211 -34.4521 -20.6091 351228.6332 13.4570 12.9111 LDB: ============= START OF LOAD BALANCING ============== 72504.7 LDB: ============== END OF LOAD BALANCING =============== 72504.7 LDB: =============== DONE WITH MIGRATION ================ 72504.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72505 LDB: Largest compute 3084 load 0.045573 is 13.8% of average load 0.329119 LDB: Average compute 0.011234 is 3.4% of average load 0.329119 LDB: TIME 72505 LOAD: AVG 0.329119 MAX 0.355763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72505 LOAD: AVG 0.329119 MAX 0.355763 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72505 LOAD: AVG 0.329119 MAX 0.346944 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72505 LDB: =============== DONE WITH MIGRATION ================ 72505 Info: useSync: 1 useProxySync: 0 PRESSURE: 46505000 -174.427 -272.432 8.16958 -272.432 203.98 405.644 8.16958 405.644 275.906 GPRESSURE: 46505000 -57.8692 -187.901 -51.6628 -145.924 234.705 388.956 -151.313 244.954 245.105 PRESSAVG: 46505000 -49.6659 -26.1833 -60.6303 -26.1833 57.0284 -40.2791 -60.6303 -40.2791 -13.9806 GPRESSAVG: 46505000 -49.5943 -27.0684 -60.7132 -27.4224 55.8065 -38.184 -60.5287 -42.1932 -12.926 TIMING: 46505000 CPU: 72503.1, 0.00926023/step Wall: 72503.1, 0.00926023/step, 8.99014 hours remaining, 3926.460938 MB of memory 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 1886.3685 10443.9156 6877.1554 86.0852 -81463.1141 689.2429 0.0000 0.0000 24405.4269 -37074.9194 310.1473 -61480.3463 -36914.7783 309.8479 101.8195 140.6469 348767.6956 -2.2060 -2.2379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46505000 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: 46505500 392.667 184.08 257.375 184.08 656.59 -15.1064 257.375 -15.1064 -165.113 GPRESSURE: 46505500 314.197 137.784 339.839 197.322 690.551 143.264 228.67 -30.879 -38.1299 PRESSAVG: 46505500 -52.2088 12.1006 -76.309 12.1006 14.3656 -0.0633825 -76.309 -0.0633825 -5.77506 GPRESSAVG: 46505500 -53.2947 12.6861 -77.148 11.103 13.1483 -2.18227 -74.9211 1.50737 -5.61186 TIMING: 46505500 CPU: 72507.9, 0.00942928/step Wall: 72507.9, 0.00942928/step, 9.15295 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46505500 1897.3305 10472.1564 6843.6731 104.7963 -81694.4848 650.0110 0.0000 0.0000 24466.2065 -37260.3111 310.9197 -61726.5176 -37080.1739 310.5255 294.7147 322.2061 350024.5461 -14.5394 -15.2528 PRESSURE: 46506000 -190.227 -140.38 161.028 -140.38 -64.4966 -176.151 161.028 -176.151 236.662 GPRESSURE: 46506000 -146.105 41.477 235.291 -205.122 -63.0984 -54.1272 157.948 -60.2892 258.674 PRESSAVG: 46506000 43.2592 -5.28638 -19.1576 -5.28638 33.2049 22.2193 -19.1576 22.2193 -31.4441 GPRESSAVG: 46506000 43.65 -6.19854 -19.0856 -4.9757 33.9272 26.5033 -21.5305 23.0982 -30.7101 TIMING: 46506000 CPU: 72512.5, 0.00930392/step Wall: 72512.5, 0.00930392/step, 9.02997 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46506000 1880.4745 10398.2982 6896.3136 93.6705 -81371.9503 637.8127 0.0000 0.0000 24491.1431 -36974.2377 311.2366 -61465.3808 -36789.2511 310.0492 -6.0203 16.4900 348981.3723 15.0067 15.6224 PRESSURE: 46506500 -559.63 -66.9327 -42.7052 -66.9327 -201.228 -273.525 -42.7052 -273.525 -3.73041 GPRESSURE: 46506500 -516.627 -172.666 -37.0961 99.0515 -56.0685 -197.332 284.722 -240.049 -84.3766 PRESSAVG: 46506500 31.7673 0.666327 25.6783 0.666327 34.7194 15.4799 25.6783 15.4799 0.748969 GPRESSAVG: 46506500 32.7133 0.707211 24.3805 3.35346 36.4301 14.3704 24.6843 15.5138 0.834459 TIMING: 46506500 CPU: 72517.1, 0.00926945/step Wall: 72517.1, 0.00926945/step, 8.99523 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46506500 1906.0440 10543.6452 6951.2077 96.9266 -81361.7875 430.4025 0.0000 0.0000 24234.7007 -37198.8608 307.9777 -61433.5615 -37018.7599 310.5620 -254.8628 -219.0239 350174.0078 22.4119 23.3259 LDB: ============= START OF LOAD BALANCING ============== 72519.6 LDB: ============== END OF LOAD BALANCING =============== 72519.6 LDB: =============== DONE WITH MIGRATION ================ 72519.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72520 LDB: Largest compute 282 load 0.043471 is 13.2% of average load 0.330423 LDB: Average compute 0.011252 is 3.4% of average load 0.330423 LDB: TIME 72520 LOAD: AVG 0.330423 MAX 0.354747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72520 LOAD: AVG 0.330423 MAX 0.354747 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72520 LOAD: AVG 0.330423 MAX 0.348312 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72520 LDB: =============== DONE WITH MIGRATION ================ 72520 Info: useSync: 1 useProxySync: 0 PRESSURE: 46507000 -260.428 -68.5752 -403.539 -68.5752 -371.088 -27.134 -403.539 -27.134 -17.771 GPRESSURE: 46507000 -114.436 -64.9283 -414.561 -58.3155 -360.173 -44.3345 -264.428 17.6203 -146.284 PRESSAVG: 46507000 -0.248278 -21.243 -5.0363 -21.243 3.00647 9.88467 -5.0363 9.88467 -7.34385 GPRESSAVG: 46507000 0.0911754 -18.9236 -5.31051 -23.7682 1.20591 11.5158 -3.31994 11.4164 -8.18366 TIMING: 46507000 CPU: 72521.8, 0.00924795/step Wall: 72521.8, 0.00924795/step, 8.97308 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46507000 1916.2118 10448.0608 6867.5833 79.1690 -81688.9021 703.6275 0.0000 0.0000 24153.7120 -37520.5376 306.9485 -61674.2496 -37344.5279 308.2310 -216.4289 -206.9642 350941.9900 -1.5286 -2.2955 PRESSURE: 46507500 -8.83422 181.074 -339.889 181.074 -647.632 -167.84 -339.889 -167.84 3.4692 GPRESSURE: 46507500 -239.9 292.418 -493.976 107.79 -366.826 -75.0799 -175.627 -154.977 27.3578 PRESSAVG: 46507500 2.07969 17.5698 -36.3176 17.5698 44.4809 61.2013 -36.3176 61.2013 3.73387 GPRESSAVG: 46507500 1.83098 17.6514 -36.7952 16.2843 44.3942 60.506 -35.0592 60.3266 2.31892 TIMING: 46507500 CPU: 72526.4, 0.00920639/step Wall: 72526.4, 0.00920639/step, 8.93148 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46507500 1880.3456 10390.5859 6914.7199 79.1220 -81304.2248 506.6194 0.0000 0.0000 24330.7491 -37202.0828 309.1983 -61532.8319 -37010.6612 308.9401 -217.6658 -193.1226 350969.5808 16.7648 16.1814 PRESSURE: 46508000 41.3209 196.181 411.735 196.181 533.244 112.879 411.735 112.879 -25.8931 GPRESSURE: 46508000 185.673 74.12 506.463 315.172 388.63 21.8339 345.73 0.460146 48.1408 PRESSAVG: 46508000 29.7365 -52.247 -15.5251 -52.247 12.9386 33.5503 -15.5251 33.5503 19.7262 GPRESSAVG: 46508000 30.3691 -54.3967 -16.577 -51.1948 11.1645 33.1711 -13.4692 31.0925 20.7059 TIMING: 46508000 CPU: 72531, 0.00920663/step Wall: 72531, 0.00920663/step, 8.93043 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46508000 1909.1327 10448.8124 6917.6547 107.9435 -81539.4675 762.8130 0.0000 0.0000 24489.2016 -36903.9096 311.2120 -61393.1112 -36727.3135 310.2397 182.8908 207.4813 350846.4840 20.8004 20.7465 LDB: ============= START OF LOAD BALANCING ============== 72534.4 LDB: ============== END OF LOAD BALANCING =============== 72534.4 LDB: =============== DONE WITH MIGRATION ================ 72534.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72534.7 LDB: Largest compute 3084 load 0.045415 is 13.9% of average load 0.327148 LDB: Average compute 0.011194 is 3.4% of average load 0.327148 LDB: TIME 72534.7 LOAD: AVG 0.327148 MAX 0.353637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72534.7 LOAD: AVG 0.327148 MAX 0.353637 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72534.7 LOAD: AVG 0.327148 MAX 0.344879 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72534.7 LDB: =============== DONE WITH MIGRATION ================ 72534.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46508500 -276.279 -155.988 92.6703 -155.988 -273.423 -148.832 92.6703 -148.832 385.971 GPRESSURE: 46508500 -257.8 -86.4528 265.175 -66.1186 -169.464 -315.626 21.9658 -185.183 354.698 PRESSAVG: 46508500 -14.581 15.5719 -34.3046 15.5719 61.3732 52.2824 -34.3046 52.2824 -4.28562 GPRESSAVG: 46508500 -12.7138 16.5575 -34.252 13.2827 61.2224 53.3163 -31.5275 51.21 -4.23455 TIMING: 46508500 CPU: 72535.6, 0.00919331/step Wall: 72535.6, 0.00919331/step, 8.91624 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46508500 1891.7861 10367.0610 6914.3422 102.4593 -81473.5252 659.2458 0.0000 0.0000 24537.9561 -37000.6748 311.8315 -61538.6309 -36821.2887 310.2065 -54.5769 -24.1886 350184.9950 14.1688 14.7580 PRESSURE: 46509000 -623.82 -142.004 -39.7349 -142.004 -133.206 325.858 -39.7349 325.858 -338.128 GPRESSURE: 46509000 -466.226 -185.914 71.8353 -164.415 -258.902 271.801 -48.6241 365.407 -334.396 PRESSAVG: 46509000 -60.5962 -4.76362 -4.84243 -4.76362 65.9999 7.13245 -4.84243 7.13245 1.32631 GPRESSAVG: 46509000 -61.1863 -3.64565 -3.99154 -4.15953 65.7889 7.75858 -5.12705 8.28939 0.845507 TIMING: 46509000 CPU: 72540.2, 0.00917593/step Wall: 72540.2, 0.00917593/step, 8.8981 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46509000 1924.6918 10504.9008 6850.2969 76.8517 -81341.4857 537.0287 0.0000 0.0000 24464.2507 -36983.4653 310.8949 -61447.7159 -36808.8210 309.3414 -365.0517 -353.1747 350127.7289 2.2433 1.8160 PRESSURE: 46509500 -253.652 164.899 -241.569 164.899 129.024 271.184 -241.569 271.184 231.02 GPRESSURE: 46509500 -121.266 -11.6052 -142.156 92.7 96.1208 334.586 -57.8411 217.942 192.741 PRESSAVG: 46509500 -56.4338 -2.26242 10.4014 -2.26242 103.147 57.6828 10.4014 57.6828 -2.70367 GPRESSAVG: 46509500 -54.0545 -2.64329 12.3226 -2.57838 102.548 57.4789 9.61205 57.376 -2.87421 TIMING: 46509500 CPU: 72544.8, 0.0092519/step Wall: 72544.8, 0.0092519/step, 8.97049 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46509500 1856.1473 10429.5010 6865.9085 99.2067 -81434.9189 582.2258 0.0000 0.0000 24300.8037 -37301.1258 308.8178 -61601.9295 -37124.3259 309.5007 35.4641 55.8652 348441.3137 14.6699 15.2064 LDB: ============= START OF LOAD BALANCING ============== 72549.1 LDB: ============== END OF LOAD BALANCING =============== 72549.1 LDB: =============== DONE WITH MIGRATION ================ 72549.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72549.5 LDB: Largest compute 3084 load 0.043972 is 13.3% of average load 0.329625 LDB: Average compute 0.011221 is 3.4% of average load 0.329625 LDB: TIME 72549.5 LOAD: AVG 0.329625 MAX 0.356967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72549.5 LOAD: AVG 0.329625 MAX 0.356967 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72549.5 LOAD: AVG 0.329625 MAX 0.347359 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72549.5 LDB: =============== DONE WITH MIGRATION ================ 72549.5 Info: useSync: 1 useProxySync: 0 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 -201.605 153.357 95.0804 153.357 327.067 -29.3238 95.0804 -29.3238 -284.756 GPRESSURE: 46510000 -186.712 109.148 80.0863 243.277 313.417 95.1667 43.4566 -55.6889 -268.219 PRESSAVG: 46510000 -45.3092 -56.8886 37.5254 -56.8886 2.9476 13.7964 37.5254 13.7964 15.0926 GPRESSAVG: 46510000 -45.7464 -57.5986 36.7432 -56.6425 4.37862 12.4793 37.8238 14.83 15.2349 TIMING: 46510000 CPU: 72549.4, 0.00927809/step Wall: 72549.4, 0.00927809/step, 8.99459 hours remaining, 3926.460938 MB of memory 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 1902.0790 10542.4030 6861.4904 91.3895 -81224.2013 562.5305 0.0000 0.0000 24459.5538 -36804.7551 310.8352 -61264.3089 -36626.2452 309.6087 -53.0983 -47.1713 351172.5710 -9.0897 -8.7110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46510000 PRESSURE: 46510500 -393.758 27.3938 61.5525 27.3938 -264.907 -230.632 61.5525 -230.632 386.421 GPRESSURE: 46510500 -361.473 79.3822 14.0011 -7.69466 -227.152 -210.819 0.0592795 -70.6644 324.36 PRESSAVG: 46510500 15.3142 -3.33414 -8.64844 -3.33414 8.25554 39.2043 -8.64844 39.2043 -19.2929 GPRESSAVG: 46510500 14.5369 -2.95753 -8.13633 -4.64773 9.76083 39.6323 -9.30577 39.8431 -21.5838 TIMING: 46510500 CPU: 72554, 0.00921142/step Wall: 72554, 0.00921142/step, 8.92868 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46510500 1850.7684 10495.4351 6891.4084 103.9803 -81229.8731 620.2046 0.0000 0.0000 24426.9277 -36841.1487 310.4206 -61268.0764 -36666.1620 310.8436 -90.7482 -88.0885 351371.6356 1.4256 0.9047 PRESSURE: 46511000 -178.362 10.86 205.227 10.86 349.594 -255.797 205.227 -255.797 281.4 GPRESSURE: 46511000 -97.6499 2.16693 57.5828 154.134 336.278 -186.014 255.398 -100.796 352.945 PRESSAVG: 46511000 7.39548 -9.29589 24.5942 -9.29589 -32.4497 -41.4623 24.5942 -41.4623 11.0905 GPRESSAVG: 46511000 8.47414 -6.81259 23.5134 -8.9078 -32.4761 -43.8811 24.8681 -40.429 13.1894 TIMING: 46511000 CPU: 72558.6, 0.00917158/step Wall: 72558.6, 0.00917158/step, 8.88879 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46511000 1954.3478 10465.0649 6870.2924 88.9161 -81381.4391 643.7150 0.0000 0.0000 24319.1916 -37039.9113 309.0515 -61359.1029 -36864.3018 310.5832 150.8778 197.1911 351002.6748 -4.6546 -3.6042 LDB: ============= START OF LOAD BALANCING ============== 72563.8 LDB: ============== END OF LOAD BALANCING =============== 72563.8 LDB: =============== DONE WITH MIGRATION ================ 72563.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72564.2 LDB: Largest compute 3083 load 0.045818 is 14.0% of average load 0.327745 LDB: Average compute 0.011194 is 3.4% of average load 0.327745 LDB: TIME 72564.2 LOAD: AVG 0.327745 MAX 0.350495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72564.2 LOAD: AVG 0.327745 MAX 0.350495 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72564.2 LOAD: AVG 0.327745 MAX 0.34537 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72564.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72564.2 PRESSURE: 46511500 40.4198 11.7615 -54.0864 11.7615 45.0203 53.4781 -54.0864 53.4781 292.527 GPRESSURE: 46511500 154.865 87.6392 -331.586 9.40706 81.0933 84.5249 -119.744 227.959 251.592 PRESSAVG: 46511500 37.5498 -34.7147 13.7603 -34.7147 45.2021 4.13793 13.7603 4.13793 9.56896 GPRESSAVG: 46511500 38.6061 -35.3914 11.1494 -32.8223 43.8497 3.08246 13.073 3.57076 8.48773 TIMING: 46511500 CPU: 72563.2, 0.00925393/step Wall: 72563.2, 0.00925393/step, 8.96731 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46511500 1890.6562 10403.0119 6830.6098 100.0285 -81606.5927 639.0368 0.0000 0.0000 24489.9760 -37253.2734 311.2218 -61743.2494 -37071.4545 309.5849 125.9890 162.5167 350525.4909 30.7736 30.3145 PRESSURE: 46512000 598.172 -134.634 -562.194 -134.634 703.76 232.992 -562.194 232.992 374.933 GPRESSURE: 46512000 921.34 -47.2496 -261.493 -281.258 513.321 325.512 -501.897 172.345 243.176 PRESSAVG: 46512000 22.168 -15.1844 -3.70156 -15.1844 16.8947 9.4008 -3.70156 9.4008 14.4672 GPRESSAVG: 46512000 22.4602 -14.1798 -2.021 -14.9493 16.8776 11.6272 -7.23622 8.79379 15.2334 TIMING: 46512000 CPU: 72567.8, 0.00917245/step Wall: 72567.8, 0.00917245/step, 8.88708 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46512000 1839.5391 10486.6970 6922.3223 97.8080 -81309.7701 674.2655 0.0000 0.0000 24502.9535 -36786.1847 311.3867 -61289.1382 -36608.9501 310.0298 558.9549 559.2793 350837.2233 17.8433 18.1904 PRESSURE: 46512500 -91.5728 -132.341 81.9554 -132.341 89.5164 316.66 81.9554 316.66 -267.582 GPRESSURE: 46512500 -143.635 -11.5075 85.8148 -250.884 96.4867 242.798 114.827 296.413 -170.537 PRESSAVG: 46512500 -83.2447 -33.4832 66.0275 -33.4832 47.8434 -23.2613 66.0275 -23.2613 -21.386 GPRESSAVG: 46512500 -85.1376 -32.673 65.6802 -31.0907 46.7976 -24.0785 66.8786 -23.7096 -20.6269 TIMING: 46512500 CPU: 72572.4, 0.00919241/step Wall: 72572.4, 0.00919241/step, 8.90515 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46512500 1906.8846 10366.9668 6904.0404 87.1196 -81080.1174 500.8345 0.0000 0.0000 24373.3196 -36940.9518 309.7393 -61314.2714 -36760.4490 309.5034 -89.8795 -72.5619 351121.0922 -18.9291 -19.6557 LDB: ============= START OF LOAD BALANCING ============== 72578.6 LDB: ============== END OF LOAD BALANCING =============== 72578.6 LDB: =============== DONE WITH MIGRATION ================ 72578.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72579 LDB: Largest compute 3083 load 0.043969 is 13.5% of average load 0.326721 LDB: Average compute 0.011172 is 3.4% of average load 0.326721 LDB: TIME 72579 LOAD: AVG 0.326721 MAX 0.357251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72579 LOAD: AVG 0.326721 MAX 0.357251 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72579 LOAD: AVG 0.326721 MAX 0.344187 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72579 LDB: =============== DONE WITH MIGRATION ================ 72579 Info: useSync: 1 useProxySync: 0 PRESSURE: 46513000 -276.879 -178.058 -3.21706 -178.058 -159.806 -218.183 -3.21706 -218.183 297.407 GPRESSURE: 46513000 -290.73 -153.799 -67.4256 24.2564 -141.747 -204.819 -180.119 -198.62 409.912 PRESSAVG: 46513000 -0.363985 35.6442 27.2479 35.6442 12.3137 -12.3432 27.2479 -12.3432 16.2634 GPRESSAVG: 46513000 -0.32097 35.6312 27.102 36.4655 12.2726 -11.7088 26.8925 -11.5147 16.0221 TIMING: 46513000 CPU: 72577.1, 0.00931079/step Wall: 72577.1, 0.00931079/step, 9.01853 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46513000 1886.7920 10415.1933 6905.2324 96.5034 -81338.2967 661.2884 0.0000 0.0000 24489.6367 -36883.6505 311.2175 -61373.2872 -36698.8289 311.1004 -46.4260 -7.5218 351642.1669 9.4043 9.3246 PRESSURE: 46513500 34.1049 -85.7913 10.6565 -85.7913 -216.558 130.734 10.6565 130.734 835.709 GPRESSURE: 46513500 49.1454 140.471 -88.1973 -31.6726 -198.086 101.349 68.3025 21.0052 828.586 PRESSAVG: 46513500 -45.0246 12.0401 20.3893 12.0401 35.1787 37.974 20.3893 37.974 24.6978 GPRESSAVG: 46513500 -43.5817 8.47042 20.0276 11.1947 34.2987 37.0359 22.0754 38.4883 25.0012 TIMING: 46513500 CPU: 72581.7, 0.00916291/step Wall: 72581.7, 0.00916291/step, 8.87402 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46513500 1913.2258 10285.6886 6886.6292 91.9319 -81541.7294 661.2816 0.0000 0.0000 24593.2750 -37109.6974 312.5345 -61702.9723 -36929.8622 310.0845 217.7522 226.5483 350865.4667 4.9506 5.2394 PRESSURE: 46514000 89.6766 -281.961 38.8018 -281.961 101.196 244.222 38.8018 244.222 -17.0747 GPRESSURE: 46514000 1.14836 -106.625 -24.5233 -313.942 111.984 177.07 -30.9339 226.044 136.621 PRESSAVG: 46514000 -1.53463 -20.377 -26.4497 -20.377 48.7406 46.4886 -26.4497 46.4886 16.8552 GPRESSAVG: 46514000 -1.81271 -19.0193 -26.558 -19.7227 50.1045 47.2318 -27.8352 46.2065 16.6867 TIMING: 46514000 CPU: 72586.3, 0.00922845/step Wall: 72586.3, 0.00922845/step, 8.93622 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46514000 1931.7758 10504.7898 6885.6032 81.6055 -81652.5465 840.9675 0.0000 0.0000 24351.7532 -37056.0515 309.4652 -61407.8047 -36869.5740 309.2427 57.9328 83.2510 349332.5017 21.3537 21.6595 PRESSURE: 46514500 2.78319 50.6409 -78.6256 50.6409 -266.845 38.6786 -78.6256 38.6786 -223.924 GPRESSURE: 46514500 26.2826 76.2233 -8.14529 -4.09216 -199.878 166.015 -94.3891 -149.465 -232.134 PRESSAVG: 46514500 -15.8063 -10.0552 -4.24944 -10.0552 43.3066 18.7686 -4.24944 18.7686 -20.0548 GPRESSAVG: 46514500 -14.9806 -11.5151 -2.20984 -9.43793 43.0337 19.3612 -4.54467 17.6221 -19.2207 TIMING: 46514500 CPU: 72590.9, 0.0091912/step Wall: 72590.9, 0.0091912/step, 8.89887 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46514500 1882.1383 10551.1729 6858.4970 76.6196 -81110.3026 458.8967 0.0000 0.0000 24346.9819 -36935.9962 309.4046 -61282.9781 -36752.2834 310.3220 -162.6619 -135.2432 352260.0712 2.4818 2.9442 LDB: ============= START OF LOAD BALANCING ============== 72593.3 LDB: ============== END OF LOAD BALANCING =============== 72593.3 LDB: =============== DONE WITH MIGRATION ================ 72593.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72593.7 LDB: Largest compute 3083 load 0.044044 is 13.4% of average load 0.327703 LDB: Average compute 0.011201 is 3.4% of average load 0.327703 LDB: TIME 72593.7 LOAD: AVG 0.327703 MAX 0.348828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72593.7 LOAD: AVG 0.327703 MAX 0.348828 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72593.7 LOAD: AVG 0.327703 MAX 0.345221 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72593.7 LDB: =============== DONE WITH MIGRATION ================ 72593.7 Info: useSync: 1 useProxySync: 0 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 412.952 372.256 -32.0174 372.256 284.743 144.319 -32.0174 144.319 -376.404 GPRESSURE: 46515000 303.001 453.094 37.2568 256.065 311.476 75.2548 4.83983 139.126 -263.264 PRESSAVG: 46515000 61.8905 8.4386 -7.53249 8.4386 -70.6828 37.2076 -7.53249 37.2076 19.8875 GPRESSAVG: 46515000 61.7975 9.17983 -8.78206 5.73367 -71.4656 36.9776 -6.95403 39.0281 21.1771 TIMING: 46515000 CPU: 72595.5, 0.00933753/step Wall: 72595.5, 0.00933753/step, 9.03925 hours remaining, 3926.460938 MB of memory 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 1950.0152 10440.2861 6871.0906 86.1475 -81191.7919 544.3184 0.0000 0.0000 24410.2841 -36889.6500 310.2091 -61299.9341 -36721.1587 311.1321 107.0969 117.0706 350180.2837 3.6984 3.8363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46515000 PRESSURE: 46515500 173.351 -37.8518 -31.329 -37.8518 -372.157 -44.6855 -31.329 -44.6855 -506.723 GPRESSURE: 46515500 43.2412 28.2268 104.126 -61.4447 -244.676 17.1663 -11.6409 -285.353 -453.094 PRESSAVG: 46515500 65.5966 30.713 2.13757 30.713 -27.547 -4.70956 2.13757 -4.70956 6.18485 GPRESSAVG: 46515500 66.101 30.8636 3.82824 31.1336 -27.3441 -5.58468 1.6782 -4.95024 5.37486 TIMING: 46515500 CPU: 72600.2, 0.00924049/step Wall: 72600.2, 0.00924048/step, 8.94402 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46515500 1893.1260 10433.3504 6958.0527 97.1880 -81308.4230 601.6810 0.0000 0.0000 24332.9109 -36992.1139 309.2258 -61325.0248 -36813.0457 310.5829 -235.1764 -218.1764 352560.1430 14.7448 14.7106 PRESSURE: 46516000 65.9645 -89.5568 -158.166 -89.5568 304.301 -167.023 -158.166 -167.023 -187.405 GPRESSURE: 46516000 129.646 122.498 -265.889 -53.3598 191.073 -152.797 -66.2532 -39.3468 -163.222 PRESSAVG: 46516000 42.371 24.6932 47.3419 24.6932 -92.2293 21.9482 47.3419 21.9482 -28.077 GPRESSAVG: 46516000 42.8394 25.3086 45.845 27.0145 -92.8348 22.1825 48.2267 20.5552 -27.5436 TIMING: 46516000 CPU: 72604.8, 0.00924098/step Wall: 72604.8, 0.00924098/step, 8.94321 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46516000 1881.1159 10535.4004 6961.5015 98.7305 -81259.4250 631.1907 0.0000 0.0000 24465.6024 -36685.8836 310.9121 -61151.4860 -36517.7677 310.0975 60.9536 52.4993 350790.6860 -25.9784 -25.8463 LDB: ============= START OF LOAD BALANCING ============== 72608.2 LDB: ============== END OF LOAD BALANCING =============== 72608.2 LDB: =============== DONE WITH MIGRATION ================ 72608.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72608.5 LDB: Largest compute 3084 load 0.042992 is 13.1% of average load 0.328589 LDB: Average compute 0.011208 is 3.4% of average load 0.328589 LDB: TIME 72608.5 LOAD: AVG 0.328589 MAX 0.356812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72608.5 LOAD: AVG 0.328589 MAX 0.356812 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72608.5 LOAD: AVG 0.328589 MAX 0.346427 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72608.6 LDB: =============== DONE WITH MIGRATION ================ 72608.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46516500 42.371 95.6627 147.629 95.6627 -60.5447 203.862 147.629 203.862 -782.253 GPRESSURE: 46516500 -26.3028 183.995 188.233 90.3339 -78.2404 133.305 42.9618 237.694 -635.898 PRESSAVG: 46516500 9.20536 32.9771 -0.883226 32.9771 21.7819 28.0729 -0.883226 28.0729 -11.1754 GPRESSAVG: 46516500 9.21299 31.7654 -0.843813 30.5575 22.4179 30.9951 -3.20487 29.9418 -11.0506 TIMING: 46516500 CPU: 72609.4, 0.00925659/step Wall: 72609.4, 0.00925659/step, 8.95704 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46516500 1912.2524 10529.2808 6917.5146 94.8294 -81135.1615 453.9516 0.0000 0.0000 24241.1058 -36986.2270 308.0591 -61227.3328 -36816.9634 310.5738 -266.8088 -246.8135 352865.0859 6.6040 6.8601 PRESSURE: 46517000 124.876 -48.4988 -40.4545 -48.4988 64.4174 -22.5759 -40.4545 -22.5759 -211.756 GPRESSURE: 46517000 74.9553 -11.9782 69.9967 15.7526 164.773 28.4739 7.4129 -112.188 -164.4 PRESSAVG: 46517000 -47.4588 46.3544 -25.5957 46.3544 29.2443 26.9718 -25.5957 26.9718 -6.56379 GPRESSAVG: 46517000 -47.9159 45.7282 -24.9855 47.4274 31.3813 27.7707 -24.4203 26.4171 -6.49584 TIMING: 46517000 CPU: 72614, 0.00924855/step Wall: 72614, 0.00924855/step, 8.94797 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46517000 1940.4017 10476.9032 6847.7912 81.2291 -81437.4268 791.0841 0.0000 0.0000 24355.3081 -36944.7093 309.5104 -61300.0175 -36765.3137 310.9033 -7.4876 25.1093 351832.6300 -8.2594 -7.6768 PRESSURE: 46517500 7.26265 28.0472 -192.893 28.0472 -49.8584 63.2029 -192.893 63.2029 -333.863 GPRESSURE: 46517500 31.7815 36.1251 -179.409 -4.44195 5.79123 70.9438 -94.4002 2.86204 -350.254 PRESSAVG: 46517500 18.2267 31.301 -16.889 31.301 -37.5842 -30.4912 -16.889 -30.4912 -0.786425 GPRESSAVG: 46517500 18.6019 32.0666 -17.0263 33.8458 -38.2295 -31.8677 -16.4595 -31.759 -0.164154 TIMING: 46517500 CPU: 72618.6, 0.00922714/step Wall: 72618.6, 0.00922714/step, 8.92598 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46517500 1949.3617 10493.3352 6917.4626 93.5938 -81545.5590 903.9617 0.0000 0.0000 24232.6574 -36955.1865 307.9518 -61187.8439 -36772.0281 310.7605 -125.4864 -104.2269 351485.2385 -6.7147 -6.5973 LDB: ============= START OF LOAD BALANCING ============== 72622.9 LDB: ============== END OF LOAD BALANCING =============== 72622.9 LDB: =============== DONE WITH MIGRATION ================ 72622.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72623.3 LDB: Largest compute 454 load 0.044850 is 13.6% of average load 0.328863 LDB: Average compute 0.011225 is 3.4% of average load 0.328863 LDB: TIME 72623.3 LOAD: AVG 0.328863 MAX 0.352571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72623.3 LOAD: AVG 0.328863 MAX 0.352571 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72623.3 LOAD: AVG 0.328863 MAX 0.346279 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72623.3 LDB: =============== DONE WITH MIGRATION ================ 72623.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46518000 -44.4665 51.7277 238.276 51.7277 -325.347 -119.907 238.276 -119.907 280.163 GPRESSURE: 46518000 -49.4072 -17.4221 171.292 -145.191 -367.577 -101.911 185.717 -198.391 313.027 PRESSAVG: 46518000 28.4999 35.9696 46.9973 35.9696 -53.2227 33.9838 46.9973 33.9838 -3.23037 GPRESSAVG: 46518000 28.4805 34.5317 46.5496 35.4556 -53.518 33.5563 46.8968 34.8665 -2.46903 TIMING: 46518000 CPU: 72623.3, 0.0092467/step Wall: 72623.3, 0.0092467/step, 8.94361 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46518000 1954.5140 10520.4541 6901.6243 93.7810 -81471.3588 585.0995 0.0000 0.0000 24211.6562 -37204.2296 307.6849 -61415.8858 -37030.9178 309.4849 -29.8837 -34.6525 350633.9428 -9.3177 -9.1688 PRESSURE: 46518500 -1373.9 143.613 178.7 143.613 -552.176 268.904 178.7 268.904 -213.172 GPRESSURE: 46518500 -1303.09 65.839 181.385 241.109 -677.568 300.434 113.27 213.677 -131.58 PRESSAVG: 46518500 -10.743 -41.8066 11.0411 -41.8066 -11.5779 -31.7363 11.0411 -31.7363 -14.4504 GPRESSAVG: 46518500 -8.2624 -39.6987 12.4017 -42.0328 -12.587 -32.1389 11.1553 -30.0425 -15.9594 TIMING: 46518500 CPU: 72627.9, 0.00923491/step Wall: 72627.9, 0.00923491/step, 8.93092 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46518500 1888.3500 10477.3300 6907.3010 88.9132 -81377.2806 450.4446 0.0000 0.0000 24267.2537 -37297.6881 308.3914 -61564.9418 -37123.4435 308.7092 -713.0829 -704.0775 351163.6953 -12.2571 -12.2696 PRESSURE: 46519000 -279.718 -275.751 -316.135 -275.751 -883.291 -3.82695 -316.135 -3.82695 -143.495 GPRESSURE: 46519000 -376.129 -48.0655 -332.357 -119.18 -794.545 -20.7913 -215.277 -154.793 -112.98 PRESSAVG: 46519000 2.0798 -8.81211 -39.0224 -8.81211 -40.2784 9.11164 -39.0224 9.11164 -5.61737 GPRESSAVG: 46519000 2.01231 -6.65749 -38.4405 -10.035 -38.2442 10.2962 -38.134 8.56393 -7.10604 TIMING: 46519000 CPU: 72632.5, 0.00923032/step Wall: 72632.5, 0.00923032/step, 8.9252 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46519000 1955.1748 10522.1680 6920.5728 80.1881 -81348.6864 394.6746 0.0000 0.0000 24429.0128 -37046.8952 310.4471 -61475.9080 -36871.1580 309.3846 -435.5015 -427.8843 350883.8666 -14.6053 -14.4460 LDB: ============= START OF LOAD BALANCING ============== 72637.7 LDB: ============== END OF LOAD BALANCING =============== 72637.7 LDB: =============== DONE WITH MIGRATION ================ 72637.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72638.1 LDB: Largest compute 3084 load 0.044784 is 13.6% of average load 0.328313 LDB: Average compute 0.011231 is 3.4% of average load 0.328313 LDB: TIME 72638.1 LOAD: AVG 0.328313 MAX 0.347877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72638.1 LOAD: AVG 0.328313 MAX 0.347877 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72638.1 LOAD: AVG 0.328313 MAX 0.345693 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72638.1 LDB: =============== DONE WITH MIGRATION ================ 72638.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46519500 97.5204 -79.3826 -380.237 -79.3826 93.1479 179.276 -380.237 179.276 183.947 GPRESSURE: 46519500 39.0469 58.3894 -394.307 -30.7349 236.993 341.194 -381.803 382.964 139.059 PRESSAVG: 46519500 74.9473 -27.0211 -43.0162 -27.0211 -57.3185 -48.2345 -43.0162 -48.2345 -2.57579 GPRESSAVG: 46519500 75.3692 -28.1837 -44.1894 -24.4037 -57.9561 -46.5676 -44.0487 -47.59 -2.57037 TIMING: 46519500 CPU: 72637.1, 0.00922238/step Wall: 72637.1, 0.00922238/step, 8.91625 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46519500 1930.7830 10443.5236 6874.2198 90.6248 -81555.2203 698.9558 0.0000 0.0000 24337.5956 -37179.5177 309.2853 -61517.1133 -37011.9940 310.3870 124.8716 138.3663 349245.7359 5.0177 4.9476 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 -180.28 275.901 -244.166 275.901 583.654 114.252 -244.166 114.252 403.545 GPRESSURE: 46520000 -170.083 371.357 -128.977 339.576 648.145 216.921 -207.189 147.161 353.202 PRESSAVG: 46520000 4.89922 -35.801 1.61729 -35.801 10.0559 14.3543 1.61729 14.3543 34.3162 GPRESSAVG: 46520000 6.5595 -33.022 2.60331 -36.127 10.5452 13.2849 0.345103 14.6289 34.4384 TIMING: 46520000 CPU: 72641.9, 0.00957119/step Wall: 72641.9, 0.0095712/step, 9.25216 hours remaining, 3926.460938 MB of memory 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 1926.4301 10476.3252 6876.4077 91.1988 -81737.9343 802.2964 0.0000 0.0000 24316.3284 -37248.9477 309.0151 -61565.2761 -37080.8465 309.0236 268.9732 277.0877 351053.7425 16.4238 17.1810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46520000 PRESSURE: 46520500 113.261 -308.097 282.975 -308.097 16.0126 456.948 282.975 456.948 133.314 GPRESSURE: 46520500 -62.6494 -25.2633 100.239 -278.439 114.969 460.96 305.156 454.824 265.363 PRESSAVG: 46520500 0.900158 -35.2457 -54.2068 -35.2457 -11.3905 43.8936 -54.2068 43.8936 -0.119057 GPRESSAVG: 46520500 0.907634 -34.6941 -53.928 -34.5282 -10.2515 46.0065 -53.7507 42.7058 -0.524712 TIMING: 46520500 CPU: 72646.5, 0.00920884/step Wall: 72646.5, 0.00920884/step, 8.9006 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46520500 1883.8750 10378.0251 6928.5361 96.4925 -81397.7937 672.1403 0.0000 0.0000 24168.0691 -37270.6555 307.1310 -61438.7245 -37087.5790 308.8983 87.5293 105.8944 350273.3052 -3.5365 -3.2895 LDB: ============= START OF LOAD BALANCING ============== 72652.7 LDB: ============== END OF LOAD BALANCING =============== 72652.7 LDB: =============== DONE WITH MIGRATION ================ 72652.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72653.1 LDB: Largest compute 282 load 0.043971 is 13.4% of average load 0.329003 LDB: Average compute 0.011236 is 3.4% of average load 0.329003 LDB: TIME 72653.1 LOAD: AVG 0.329003 MAX 0.358411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72653.1 LOAD: AVG 0.329003 MAX 0.358411 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72653.1 LOAD: AVG 0.329003 MAX 0.346792 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72653.1 LDB: =============== DONE WITH MIGRATION ================ 72653.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46521000 -252.335 -332.6 -249.499 -332.6 -529.044 -290.553 -249.499 -290.553 -161.232 GPRESSURE: 46521000 -114.203 -211.111 -119.827 -323.731 -528.091 -153.432 -169.756 -189.323 -267.404 PRESSAVG: 46521000 22.174 -38.9505 11.1666 -38.9505 -41.3957 5.06566 11.1666 5.06566 4.95599 GPRESSAVG: 46521000 24.9662 -40.3154 13.5866 -39.2783 -41.394 5.30484 10.6341 5.44221 4.90804 TIMING: 46521000 CPU: 72651.2, 0.00932555/step Wall: 72651.2, 0.00932555/step, 9.01211 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46521000 1902.9658 10411.9590 6890.1512 91.9272 -81266.5054 409.4983 0.0000 0.0000 24498.5284 -37061.4754 311.3305 -61560.0039 -36873.5524 309.7387 -314.2037 -303.2327 350368.1767 -4.7552 -3.8399 PRESSURE: 46521500 -240.016 -147.686 371.877 -147.686 -135.483 -415.239 371.877 -415.239 141.918 GPRESSURE: 46521500 -134.768 -83.8845 358.85 48.2981 -117.176 -407.536 236.525 -276.359 87.596 PRESSAVG: 46521500 -2.45374 -65.5232 -21.9496 -65.5232 -10.0767 -18.2017 -21.9496 -18.2017 30.7746 GPRESSAVG: 46521500 -2.96607 -67.259 -23.5019 -63.17 -9.54772 -19.0808 -21.7629 -17.2555 31.2856 TIMING: 46521500 CPU: 72655.8, 0.00924184/step Wall: 72655.8, 0.00924184/step, 8.92993 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46521500 1896.8282 10440.4494 6918.6836 89.7962 -81480.0931 753.6649 0.0000 0.0000 24330.9881 -37049.6827 309.2014 -61380.6708 -36880.8486 310.5984 -77.8601 -54.7827 350339.2873 6.0814 6.2573 PRESSURE: 46522000 -375.333 -92.8608 85.2006 -92.8608 551.753 273.52 85.2006 273.52 29.1863 GPRESSURE: 46522000 -328.319 -249.105 37.915 -213.627 440.616 282.502 -18.7934 55.0201 136.735 PRESSAVG: 46522000 32.2629 23.3599 -5.15916 23.3599 -20.9495 4.54313 -5.15916 4.54313 -8.50417 GPRESSAVG: 46522000 31.8026 22.8826 -5.26099 25.1211 -22.7511 4.54404 -6.86194 4.40197 -8.06678 TIMING: 46522000 CPU: 72660.5, 0.0093364/step Wall: 72660.5, 0.0093364/step, 9.02 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46522000 1905.9597 10429.4280 6875.1405 89.9375 -81360.6297 660.2212 0.0000 0.0000 24375.2343 -37024.7085 309.7636 -61399.9428 -36844.5227 310.5923 68.5354 83.0108 350329.8556 0.9364 0.3282 PRESSURE: 46522500 71.7662 111.524 287.584 111.524 -409.896 89.961 287.584 89.961 466.653 GPRESSURE: 46522500 230.827 201.563 179.698 145.996 -318.431 141.033 400.754 128.082 299.344 PRESSAVG: 46522500 -25.7604 -1.88186 25.6189 -1.88186 -24.2165 45.5471 25.6189 45.5471 28.785 GPRESSAVG: 46522500 -24.0038 -2.40867 27.4587 -3.3645 -24.2824 44.8693 26.5798 44.9334 28.1205 TIMING: 46522500 CPU: 72665.1, 0.00923313/step Wall: 72665.1, 0.00923313/step, 8.91895 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46522500 1881.4436 10389.8410 6952.9921 92.7665 -81643.5290 641.1662 0.0000 0.0000 24342.4643 -37342.8553 309.3472 -61685.3196 -37162.3204 309.5034 42.8411 70.5803 349602.5944 -7.0640 -6.7219 LDB: ============= START OF LOAD BALANCING ============== 72667.5 LDB: ============== END OF LOAD BALANCING =============== 72667.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72667.5 LDB: ============= START OF LOAD BALANCING ============== 72667.9 LDB: Largest compute 454 load 0.043487 is 13.2% of average load 0.328708 LDB: Average compute 0.011218 is 3.4% of average load 0.328708 LDB: TIME 72667.9 LOAD: AVG 0.328708 MAX 0.352685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72667.9 LOAD: AVG 0.328708 MAX 0.352685 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72667.9 LOAD: AVG 0.328708 MAX 0.346129 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72667.9 LDB: =============== DONE WITH MIGRATION ================ 72667.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46523000 -62.3591 -21.7439 234.155 -21.7439 -36.8248 15.3031 234.155 15.3031 -233.545 GPRESSURE: 46523000 -150.304 -43.0029 201.212 -163.771 29.4438 42.4053 114.257 79.3635 -227.028 PRESSAVG: 46523000 -23.8322 10.6501 -15.6984 10.6501 10.4802 21.6653 -15.6984 21.6653 -25.0269 GPRESSAVG: 46523000 -24.3274 11.2209 -17.4762 10.4906 11.2984 21.1016 -14.6412 21.2086 -24.8816 TIMING: 46523000 CPU: 72669.7, 0.00925261/step Wall: 72669.7, 0.00925261/step, 8.93648 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46523000 1898.3861 10423.8431 6913.2338 95.9491 -81550.1644 630.7831 0.0000 0.0000 24369.5333 -37218.4360 309.6912 -61587.9693 -37049.9825 308.8934 -110.9095 -115.9627 349908.2129 -12.7929 -12.6369 PRESSURE: 46523500 400.453 -193.672 -7.55652 -193.672 316.795 94.5193 -7.55652 94.5193 -289.101 GPRESSURE: 46523500 264.401 -267.472 173.171 -208.983 386.614 90.2279 44.7721 -24.625 -261.904 PRESSAVG: 46523500 -47.1103 19.1461 21.7861 19.1461 55.1789 -10.7167 21.7861 -10.7167 35.4023 GPRESSAVG: 46523500 -46.2001 21.1705 21.3735 19.7416 55.1093 -10.8308 20.5836 -12.1893 34.873 TIMING: 46523500 CPU: 72674.3, 0.00918987/step Wall: 72674.3, 0.00918987/step, 8.8746 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46523500 1898.6797 10476.2230 6889.7529 86.5583 -81543.2126 774.1467 0.0000 0.0000 24379.6275 -37038.2244 309.8195 -61417.8520 -36863.0943 310.2467 142.7153 129.7039 350584.1534 14.4903 14.5941 PRESSURE: 46524000 -307.576 -146.32 177.375 -146.32 188.178 585.81 177.375 585.81 -191.061 GPRESSURE: 46524000 -216.122 -112.681 103.168 -245.473 229.312 678.466 246.986 391.71 -239.661 PRESSAVG: 46524000 6.52033 -22.6933 55.9571 -22.6933 -41.4541 32.6037 55.9571 32.6037 -14.8814 GPRESSAVG: 46524000 6.95556 -21.1467 54.6269 -22.0812 -41.1416 31.6868 54.3688 32.7116 -14.2521 TIMING: 46524000 CPU: 72678.9, 0.00920003/step Wall: 72678.9, 0.00920004/step, 8.88315 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46524000 1885.1380 10344.6234 6909.1241 97.8709 -81574.9483 594.4245 0.0000 0.0000 24330.4475 -37413.3199 309.1945 -61743.7673 -37239.5543 309.2710 -103.4866 -75.4901 350494.6564 -16.6051 -16.1460 LDB: ============= START OF LOAD BALANCING ============== 72682.3 LDB: ============== END OF LOAD BALANCING =============== 72682.3 LDB: =============== DONE WITH MIGRATION ================ 72682.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72682.6 LDB: Largest compute 458 load 0.042857 is 13.0% of average load 0.328920 LDB: Average compute 0.011201 is 3.4% of average load 0.328920 LDB: TIME 72682.6 LOAD: AVG 0.32892 MAX 0.355563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72682.7 LOAD: AVG 0.32892 MAX 0.355563 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72682.7 LOAD: AVG 0.32892 MAX 0.346541 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72682.7 LDB: =============== DONE WITH MIGRATION ================ 72682.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46524500 -223.132 164.716 -48.3898 164.716 -238.241 1.95342 -48.3898 1.95342 -140.637 GPRESSURE: 46524500 -249.751 214.721 -120.96 197.225 -76.4192 13.857 152.439 112.176 -244.895 PRESSAVG: 46524500 47.3851 -6.48895 -8.05633 -6.48895 -13.7947 9.12477 -8.05633 9.12477 -13.2403 GPRESSAVG: 46524500 47.0382 -3.91436 -8.28751 -4.28313 -15.01 9.31213 -7.69539 9.49313 -12.8396 TIMING: 46524500 CPU: 72683.5, 0.00922236/step Wall: 72683.5, 0.00922236/step, 8.90342 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46524500 1939.1833 10380.8410 6910.2288 91.2416 -81460.3406 545.3675 0.0000 0.0000 24232.4650 -37361.0134 307.9493 -61593.4784 -37176.1562 309.0566 -200.6700 -190.3551 350425.2148 6.7834 6.3962 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 148.384 -268.557 393.544 -268.557 -106.589 131.805 393.544 131.805 133.661 GPRESSURE: 46525000 207.355 -135.939 267.066 -406.74 -52.2665 172.742 240.015 83.556 138.341 PRESSAVG: 46525000 46.4733 34.2744 -2.20243 34.2744 7.75809 2.2746 -2.20243 2.2746 -10.971 GPRESSAVG: 46525000 48.0576 35.8298 -2.06794 34.7087 7.74315 1.12155 -2.79879 0.428737 -8.14562 TIMING: 46525000 CPU: 72688.1, 0.00925245/step Wall: 72688.1, 0.00925245/step, 8.93118 hours remaining, 3926.460938 MB of memory 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 1927.5927 10464.5885 6951.8756 84.1376 -81698.3009 848.8186 0.0000 0.0000 24378.8037 -37042.4844 309.8090 -61421.2881 -36862.8002 309.9959 58.4851 97.8098 350506.1303 14.4201 15.8850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46525000 PRESSURE: 46525500 418.442 298.843 303.094 298.843 181.151 223.508 303.094 223.508 -222.496 GPRESSURE: 46525500 343.212 213.097 271.784 270.021 316.406 239.963 196.759 53.6513 -274.335 PRESSAVG: 46525500 25.9386 -64.3911 6.24983 -64.3911 -50.222 -14.4447 6.24983 -14.4447 3.98602 GPRESSAVG: 46525500 23.6939 -64.6985 4.43614 -65.7876 -49.8632 -14.3826 7.00241 -13.1353 2.3475 TIMING: 46525500 CPU: 72692.7, 0.00921679/step Wall: 72692.7, 0.00921679/step, 8.89548 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46525500 1870.9218 10452.3977 6897.2349 75.1856 -81597.7134 869.4960 0.0000 0.0000 24460.7614 -36971.7161 310.8505 -61432.4775 -36790.0426 310.5889 125.6992 128.4279 349553.4254 -6.7658 -7.9406 LDB: ============= START OF LOAD BALANCING ============== 72697 LDB: ============== END OF LOAD BALANCING =============== 72697 LDB: =============== DONE WITH MIGRATION ================ 72697 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72697.4 LDB: Largest compute 3084 load 0.044498 is 13.6% of average load 0.328258 LDB: Average compute 0.011213 is 3.4% of average load 0.328258 LDB: TIME 72697.4 LOAD: AVG 0.328258 MAX 0.360899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72697.4 LOAD: AVG 0.328258 MAX 0.360899 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72697.4 LOAD: AVG 0.328258 MAX 0.346085 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72697.4 LDB: =============== DONE WITH MIGRATION ================ 72697.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46526000 -91.6719 -197.356 44.0753 -197.356 455.389 -285.765 44.0753 -285.765 -344.1 GPRESSURE: 46526000 -36.6097 -10.0782 190.954 -152.814 537.836 -168.797 146.667 -150.673 -398.514 PRESSAVG: 46526000 -47.7237 26.2869 39.9354 26.2869 45.8806 -68.218 39.9354 -68.218 1.49998 GPRESSAVG: 46526000 -49.1534 27.5882 39.1241 25.2225 45.1428 -66.9847 40.9204 -68.6384 0.445917 TIMING: 46526000 CPU: 72697.4, 0.0092518/step Wall: 72697.4, 0.0092518/step, 8.92799 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46526000 1920.3560 10552.3975 6908.6626 85.8529 -81677.4009 857.4153 0.0000 0.0000 24355.4156 -36997.3011 309.5118 -61352.7167 -36827.7633 310.7093 6.5389 34.2374 350610.5380 -0.1144 -1.1882 PRESSURE: 46526500 -374.475 -87.7161 -75.9096 -87.7161 -166.32 -344.736 -75.9096 -344.736 -233.836 GPRESSURE: 46526500 -337.113 -135.606 2.7363 6.74981 -107.987 -302.055 71.6258 -168.846 -222.895 PRESSAVG: 46526500 -116.806 -44.2372 -3.33643 -44.2372 19.3614 -2.69775 -3.33643 -2.69775 1.70058 GPRESSAVG: 46526500 -117.9 -43.8084 -4.05985 -45.1508 20.6293 -2.47859 -4.75571 -2.97816 3.25824 TIMING: 46526500 CPU: 72702, 0.00923373/step Wall: 72702, 0.00923373/step, 8.90926 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46526500 1886.4373 10530.2420 6921.0578 78.8367 -81502.1724 597.9553 0.0000 0.0000 24393.4198 -37094.2235 309.9948 -61487.6433 -36908.4945 310.4598 -258.2105 -222.6651 349536.3782 -31.9147 -31.3375 PRESSURE: 46527000 41.9397 -67.2404 -27.9364 -67.2404 68.8024 -214.698 -27.9364 -214.698 -473.75 GPRESSURE: 46527000 6.1669 -3.52998 -36.4655 -203.114 39.3025 -139.976 -164.821 -200.326 -345.51 PRESSAVG: 46527000 -2.14993 -15.8317 -27.4127 -15.8317 -3.00854 -0.0316172 -27.4127 -0.0316172 -29.9904 GPRESSAVG: 46527000 -2.08109 -17.0361 -27.9656 -16.3441 -3.69362 -1.16739 -27.943 -1.80532 -30.0219 TIMING: 46527000 CPU: 72706.6, 0.00922179/step Wall: 72706.6, 0.00922179/step, 8.89647 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46527000 1840.1026 10547.8925 6878.9267 97.6117 -81177.7622 349.3139 0.0000 0.0000 24398.1943 -37065.7204 310.0554 -61463.9147 -36880.0709 310.4037 -121.0028 -100.0135 349921.6001 -11.7163 -11.9322 LDB: ============= START OF LOAD BALANCING ============== 72711.8 LDB: ============== END OF LOAD BALANCING =============== 72711.8 LDB: =============== DONE WITH MIGRATION ================ 72711.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72712.2 LDB: Largest compute 3084 load 0.047237 is 14.4% of average load 0.328536 LDB: Average compute 0.011242 is 3.4% of average load 0.328536 LDB: TIME 72712.2 LOAD: AVG 0.328536 MAX 0.35674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72712.2 LOAD: AVG 0.328536 MAX 0.35674 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72712.2 LOAD: AVG 0.328536 MAX 0.345454 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72712.2 LDB: =============== DONE WITH MIGRATION ================ 72712.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46527500 -95.1443 52.2376 62.9301 52.2376 -245.28 -107.722 62.9301 -107.722 -152.855 GPRESSURE: 46527500 -104.845 117.397 -102.521 -11.7019 -305.564 -80.0085 43.6884 -124.549 -66.4717 PRESSAVG: 46527500 21.096 -2.19493 -37.7481 -2.19493 -23.5021 -23.5813 -37.7481 -23.5813 -11.2295 GPRESSAVG: 46527500 23.0492 -1.72793 -37.4368 -2.2922 -24.0793 -24.3948 -36.4327 -21.2296 -12.325 TIMING: 46527500 CPU: 72711.2, 0.00926438/step Wall: 72711.2, 0.00926438/step, 8.93627 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46527500 1840.0648 10454.3294 6915.7376 95.1508 -81520.9685 479.2998 0.0000 0.0000 24437.1713 -37299.2148 310.5508 -61736.3861 -37125.5376 310.0927 -164.4263 -158.9604 349763.1274 -4.5452 -4.4517 PRESSURE: 46528000 -29.7641 -223.61 80.1388 -223.61 -415.043 235.471 80.1388 235.471 -194.435 GPRESSURE: 46528000 109.674 -79.7404 95.6154 -425.605 -412.997 111.23 182.981 435.705 -235.522 PRESSAVG: 46528000 0.363641 -23.5214 -11.707 -23.5214 -33.3096 33.1262 -11.707 33.1262 3.99901 GPRESSAVG: 46528000 0.239812 -21.6309 -11.7415 -22.1377 -32.0052 33.205 -10.0727 31.2592 2.22499 TIMING: 46528000 CPU: 72715.8, 0.00923685/step Wall: 72715.8, 0.00923685/step, 8.90843 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46528000 1917.9195 10517.3154 6907.3628 95.7369 -81902.8321 665.2518 0.0000 0.0000 24452.4208 -37346.8250 310.7445 -61799.2458 -37168.2869 308.9701 -213.0806 -179.6153 348662.3030 -9.6490 -9.8468 PRESSURE: 46528500 -12.5138 -100.301 -78.1141 -100.301 -918.096 101.074 -78.1141 101.074 81.3845 GPRESSURE: 46528500 -50.875 -93.68 -64.9368 -227.617 -987.104 39.4424 19.4335 250.628 198.252 PRESSAVG: 46528500 -33.3349 -32.4623 3.55615 -32.4623 32.4048 -66.3033 3.55615 -66.3033 -6.34205 GPRESSAVG: 46528500 -33.2667 -35.6091 3.78432 -29.4604 31.6852 -65.7426 2.74493 -64.992 -5.78103 TIMING: 46528500 CPU: 72720.5, 0.00921906/step Wall: 72720.5, 0.00921906/step, 8.88999 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46528500 1923.6007 10531.5556 6856.2066 90.8467 -81319.0940 520.2987 0.0000 0.0000 24182.5481 -37214.0375 307.3150 -61396.5856 -37033.3146 309.4975 -283.0751 -279.9088 349750.2437 -2.4240 -2.4542 LDB: ============= START OF LOAD BALANCING ============== 72726.6 LDB: ============== END OF LOAD BALANCING =============== 72726.6 LDB: =============== DONE WITH MIGRATION ================ 72726.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72727 LDB: Largest compute 3083 load 0.046499 is 14.1% of average load 0.328728 LDB: Average compute 0.011202 is 3.4% of average load 0.328728 LDB: TIME 72727 LOAD: AVG 0.328728 MAX 0.358468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72727 LOAD: AVG 0.328728 MAX 0.358468 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72727 LOAD: AVG 0.328728 MAX 0.346419 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72727 LDB: =============== DONE WITH MIGRATION ================ 72727 Info: useSync: 1 useProxySync: 0 PRESSURE: 46529000 582.12 -246.274 -65.8574 -246.274 106.734 204.067 -65.8574 204.067 298.552 GPRESSURE: 46529000 633.884 -426.564 -203.528 -344.849 60.1486 83.928 -145.031 165.231 365.5 PRESSAVG: 46529000 -0.365528 -54.9795 -12.8799 -54.9795 34.7445 -19.5323 -12.8799 -19.5323 6.99 GPRESSAVG: 46529000 -0.970816 -53.8447 -12.9828 -56.267 34.6902 -19.6829 -15.3488 -20.0162 7.10332 TIMING: 46529000 CPU: 72725.1, 0.00924069/step Wall: 72725.1, 0.00924069/step, 8.90956 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46529000 1896.8301 10313.8550 6863.7178 96.1289 -81658.9842 741.0934 0.0000 0.0000 24225.9262 -37521.4329 307.8662 -61747.3591 -37338.5823 308.6903 329.1353 353.1776 350578.3945 13.7897 13.6076 PRESSURE: 46529500 347.215 252.835 -85.4601 252.835 275.016 9.4959 -85.4601 9.4959 220.04 GPRESSURE: 46529500 378.105 269.991 -261.544 100.343 402.901 -84.9517 -11.0456 -64.5396 93.6217 PRESSAVG: 46529500 -3.97821 11.0087 -13.0852 11.0087 -36.8215 28.975 -13.0852 28.975 -18.135 GPRESSAVG: 46529500 -2.69747 11.6477 -14.6254 11.6394 -37.5076 28.9905 -11.3587 29.6899 -16.9559 TIMING: 46529500 CPU: 72729.7, 0.00917458/step Wall: 72729.7, 0.00917458/step, 8.84455 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46529500 1905.9601 10448.7183 6908.1461 81.3003 -81795.6423 868.1168 0.0000 0.0000 24497.1247 -37086.2760 311.3126 -61583.4007 -36907.9884 308.9019 280.7569 291.5427 348854.4973 -19.6449 -19.0537 PRESSURE: 46530000 27.0409 50.7358 -337.666 50.7358 439.49 12.2808 -337.666 12.2808 470.181 GPRESSURE: 46530000 49.4363 -83.8457 -285.005 86.5514 581.759 10.6176 -259.361 -17.6592 387.916 PRESSAVG: 46530000 34.034 28.3731 18.7756 28.3731 8.99363 57.9682 18.7756 57.9682 -22.1603 GPRESSAVG: 46530000 34.7239 27.1846 18.162 30.5539 9.28424 57.5005 15.719 61.8881 -21.3893 TIMING: 46530000 CPU: 72734.3, 0.00933533/step Wall: 72734.3, 0.00933533/step, 8.99822 hours remaining, 3926.460938 MB of memory 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 1862.6154 10433.5060 6845.0396 84.6928 -81764.2458 821.8318 0.0000 0.0000 24447.4603 -37269.0999 310.6815 -61716.5602 -37095.4703 310.5468 312.2374 339.7040 348909.3818 6.9558 7.5396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46530000 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: 46530500 106.773 -139.333 -212.941 -139.333 75.1525 -152.186 -212.941 -152.186 -245.205 GPRESSURE: 46530500 147.392 -195.386 -21.115 -146.224 -8.28959 -197.128 -260.692 -185.456 -194.753 PRESSAVG: 46530500 4.38915 -37.6169 -0.808994 -37.6169 9.36833 -25.6639 -0.808994 -25.6639 -15.5816 GPRESSAVG: 46530500 5.93251 -36.703 1.60878 -37.1459 10.8696 -26.2656 0.839507 -26.3355 -16.2589 TIMING: 46530500 CPU: 72738.9, 0.00924824/step Wall: 72738.9, 0.00924824/step, 8.91299 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46530500 1916.1853 10396.0171 6902.7468 93.4933 -81672.6906 626.0674 0.0000 0.0000 24264.7081 -37473.4727 308.3591 -61738.1807 -37301.6189 308.7678 -21.0932 -18.5502 349719.1336 -0.6080 0.1811 LDB: ============= START OF LOAD BALANCING ============== 72741.4 LDB: ============== END OF LOAD BALANCING =============== 72741.4 LDB: =============== DONE WITH MIGRATION ================ 72741.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72741.8 LDB: Largest compute 454 load 0.043542 is 13.2% of average load 0.329097 LDB: Average compute 0.011262 is 3.4% of average load 0.329097 LDB: TIME 72741.8 LOAD: AVG 0.329097 MAX 0.352946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72741.8 LOAD: AVG 0.329097 MAX 0.352946 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72741.8 LOAD: AVG 0.329097 MAX 0.346558 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72741.8 LDB: =============== DONE WITH MIGRATION ================ 72741.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46531000 19.5073 0.350577 46.7188 0.350577 268.405 -179.062 46.7188 -179.062 382.149 GPRESSURE: 46531000 117.695 0.908065 106.79 -133.055 108.892 -190.668 -101.346 -53.0771 495.17 PRESSAVG: 46531000 34.3184 -14.9302 -8.67834 -14.9302 -51.3958 -25.7892 -8.67834 -25.7892 28.8118 GPRESSAVG: 46531000 33.8701 -11.531 -9.19917 -15.4856 -52.34 -24.8541 -9.10681 -26.0679 28.1507 TIMING: 46531000 CPU: 72743.6, 0.00922258/step Wall: 72743.6, 0.00922258/step, 8.88698 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46531000 1915.3175 10506.9711 6845.9915 82.1358 -81575.0511 684.3105 0.0000 0.0000 24509.8372 -37030.4876 311.4742 -61540.3247 -36858.6600 309.3425 223.3537 240.5855 350282.7105 3.9115 3.2270 PRESSURE: 46531500 80.0197 -206.436 -377.144 -206.436 -27.2924 -123.433 -377.144 -123.433 473.522 GPRESSURE: 46531500 64.5806 -107.268 -337.369 -197.315 140.169 35.3591 -203.348 -5.55806 380.157 PRESSAVG: 46531500 25.7968 12.3274 -12.2173 12.3274 7.58523 1.16968 -12.2173 1.16968 1.84876 GPRESSAVG: 46531500 24.3324 12.0947 -12.742 10.7975 7.61959 0.00356697 -12.6185 2.61882 -1.48074 TIMING: 46531500 CPU: 72748.2, 0.00923331/step Wall: 72748.2, 0.00923331/step, 8.89604 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46531500 1917.7634 10518.3133 6833.2416 84.7287 -81475.8314 562.5611 0.0000 0.0000 24368.8245 -37190.3987 309.6822 -61559.2232 -37004.0767 310.3014 175.4166 194.9688 350152.1757 11.7436 10.1571 PRESSURE: 46532000 255.026 -238.902 246.648 -238.902 -84.5395 -360.374 246.648 -360.374 -51.141 GPRESSURE: 46532000 39.3367 -53.644 357.384 -336.226 -16.6784 -325.281 270.911 -132.109 123.078 PRESSAVG: 46532000 106.617 -11.7654 -30.1708 -11.7654 0.439625 -0.354848 -30.1708 -0.354848 -8.1519 GPRESSAVG: 46532000 106.82 -13.8362 -28.7954 -11.3235 2.27689 0.987252 -29.7826 0.269784 -8.03957 TIMING: 46532000 CPU: 72752.8, 0.00922621/step Wall: 72752.8, 0.00922621/step, 8.88792 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46532000 1936.1833 10479.3383 6837.5580 100.3784 -81792.6583 698.0541 0.0000 0.0000 24537.8841 -37203.2621 311.8306 -61741.1462 -37025.4256 310.1242 39.7818 48.5789 349961.3079 32.9683 33.6859 LDB: ============= START OF LOAD BALANCING ============== 72756.2 LDB: ============== END OF LOAD BALANCING =============== 72756.2 LDB: =============== DONE WITH MIGRATION ================ 72756.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72756.6 LDB: Largest compute 454 load 0.045881 is 14.0% of average load 0.328832 LDB: Average compute 0.011251 is 3.4% of average load 0.328832 LDB: TIME 72756.6 LOAD: AVG 0.328832 MAX 0.361381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72756.6 LOAD: AVG 0.328832 MAX 0.361381 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72756.6 LOAD: AVG 0.328832 MAX 0.346668 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72756.6 LDB: =============== DONE WITH MIGRATION ================ 72756.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46532500 -197.543 36.222 155.21 36.222 -164.717 69.0282 155.21 69.0282 36.5326 GPRESSURE: 46532500 -60.53 -20.6088 33.1901 59.939 -204.155 72.5134 259.006 158.209 -12.2514 PRESSAVG: 46532500 -3.40058 -45.3999 8.48894 -45.3999 -12.0823 -31.7362 8.48894 -31.7362 35.7572 GPRESSAVG: 46532500 -5.26802 -44.123 8.89466 -44.5275 -11.4101 -31.5512 7.84856 -32.405 34.8831 TIMING: 46532500 CPU: 72757.4, 0.00921844/step Wall: 72757.4, 0.00921844/step, 8.87915 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46532500 1925.6254 10501.1270 6932.4416 103.5698 -81226.2015 453.8302 0.0000 0.0000 24217.6961 -37091.9114 307.7616 -61309.6075 -36923.7110 310.7244 -108.5757 -92.3123 351601.3700 6.7581 6.0683 PRESSURE: 46533000 21.3714 -58.8363 124.058 -58.8363 93.5527 63.0727 124.058 63.0727 317.332 GPRESSURE: 46533000 39.3779 -104.631 210.948 -28.9097 104.659 -51.9202 133.315 36.4725 340.75 PRESSAVG: 46533000 -29.1495 -19.3484 -23.8644 -19.3484 32.1008 -26.4236 -23.8644 -26.4236 12.9106 GPRESSAVG: 46533000 -29.7489 -16.8835 -24.868 -18.4038 30.9223 -26.4627 -22.7897 -28.1516 11.4963 TIMING: 46533000 CPU: 72762, 0.00924352/step Wall: 72762, 0.00924352/step, 8.90202 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46533000 1952.8892 10521.6169 6892.5636 90.4511 -81449.8518 479.4259 0.0000 0.0000 24536.5666 -36976.3384 311.8139 -61512.9050 -36807.2151 310.4458 144.0854 161.5958 349959.2535 5.2873 4.2232 PRESSURE: 46533500 -189.292 -48.11 117.679 -48.11 147.646 83.199 117.679 83.199 -118.749 GPRESSURE: 46533500 -155.068 30.8204 94.7221 74.8764 41.9185 68.8936 259.496 246.257 -20.1736 PRESSAVG: 46533500 16.0268 -25.6853 7.71343 -25.6853 2.18188 -9.65638 7.71343 -9.65638 6.69144 GPRESSAVG: 46533500 15.3129 -28.4638 7.78396 -25.3068 2.27036 -8.00457 7.06737 -8.66127 5.86489 TIMING: 46533500 CPU: 72766.6, 0.00917011/step Wall: 72766.6, 0.00917011/step, 8.83005 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46533500 1924.1080 10471.9650 6916.9457 81.0128 -81454.8259 609.8645 0.0000 0.0000 24302.0743 -37148.8556 308.8339 -61450.9299 -36970.1688 310.5075 -53.4650 -44.4410 350641.3922 8.3000 7.8161 LDB: ============= START OF LOAD BALANCING ============== 72770.9 LDB: ============== END OF LOAD BALANCING =============== 72770.9 LDB: =============== DONE WITH MIGRATION ================ 72770.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72771.3 LDB: Largest compute 454 load 0.044408 is 13.5% of average load 0.329841 LDB: Average compute 0.011256 is 3.4% of average load 0.329841 LDB: TIME 72771.3 LOAD: AVG 0.329841 MAX 0.356768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72771.3 LOAD: AVG 0.329841 MAX 0.356768 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72771.3 LOAD: AVG 0.329841 MAX 0.345981 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72771.3 LDB: =============== DONE WITH MIGRATION ================ 72771.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46534000 98.5171 18.3551 -393.202 18.3551 178.507 234.659 -393.202 234.659 30.6609 GPRESSURE: 46534000 149.396 114.501 -237.789 -6.21443 275.859 58.2349 -193.886 294.833 -36.9201 PRESSAVG: 46534000 32.8542 15.04 -19.8049 15.04 -35.1433 33.7057 -19.8049 33.7057 -4.76554 GPRESSAVG: 46534000 34.1205 17.2789 -20.6973 13.9936 -36.0073 32.7484 -19.428 33.0779 -4.41551 TIMING: 46534000 CPU: 72771.2, 0.00924496/step Wall: 72771.2, 0.00924496/step, 8.90084 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46534000 1901.5766 10526.2795 6906.7686 85.6598 -81421.0453 646.5468 0.0000 0.0000 24450.1071 -36904.1069 310.7151 -61354.2140 -36731.8348 311.3751 102.5618 129.4449 349659.2039 -2.3515 -2.1007 PRESSURE: 46534500 -409.895 -30.8123 135.324 -30.8123 -494.258 69.7847 135.324 69.7847 -357.957 GPRESSURE: 46534500 -360.274 -155.22 185.611 -76.2064 -513.9 207.152 53.4879 -76.8993 -390.822 PRESSAVG: 46534500 16.7607 10.0074 -12.1751 10.0074 -3.29518 10.6661 -12.1751 10.6661 -28.5449 GPRESSAVG: 46534500 18.2475 8.1833 -14.0451 10.2432 -3.24968 10.8453 -13.2798 10.8607 -29.2403 TIMING: 46534500 CPU: 72775.8, 0.00921479/step Wall: 72775.8, 0.00921479/step, 8.87052 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46534500 1917.1392 10362.5716 6865.6627 94.1242 -81433.3841 549.4940 0.0000 0.0000 24107.7497 -37536.6428 306.3644 -61644.3925 -37361.8415 309.4469 -420.7032 -421.6652 351746.8906 -5.0265 -4.7475 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 -104.59 197.866 45.109 197.866 497.789 -104.657 45.109 -104.657 -69.9612 GPRESSURE: 46535000 37.006 111.204 -60.6224 157.29 465.167 39.6947 -105.946 -135.269 -56.534 PRESSAVG: 46535000 68.3122 -16.9332 5.32242 -16.9332 -57.7465 -33.4774 5.32242 -33.4774 -22.3027 GPRESSAVG: 46535000 67.6636 -16.0031 5.3699 -19.7754 -58.1349 -33.9418 5.29768 -34.565 -22.5854 TIMING: 46535000 CPU: 72780.4, 0.00916912/step Wall: 72780.4, 0.00916912/step, 8.82528 hours remaining, 3926.460938 MB of memory 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 1874.1839 10319.3952 6870.6797 87.5981 -81479.3088 500.1789 0.0000 0.0000 24206.6320 -37620.6411 307.6210 -61827.2730 -37436.2270 308.5248 107.7460 148.5462 349594.2960 -3.9123 -4.3522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46535000 LDB: ============= START OF LOAD BALANCING ============== 72785.6 LDB: ============== END OF LOAD BALANCING =============== 72785.6 LDB: =============== DONE WITH MIGRATION ================ 72785.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72786 LDB: Largest compute 454 load 0.045095 is 13.7% of average load 0.329502 LDB: Average compute 0.011232 is 3.4% of average load 0.329502 LDB: TIME 72786 LOAD: AVG 0.329502 MAX 0.352695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72786 LOAD: AVG 0.329502 MAX 0.352695 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72786 LOAD: AVG 0.329502 MAX 0.346986 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72786 LDB: =============== DONE WITH MIGRATION ================ 72786 Info: useSync: 1 useProxySync: 0 PRESSURE: 46535500 575.56 121.313 -39.5623 121.313 232.3 -77.7224 -39.5623 -77.7224 261.169 GPRESSURE: 46535500 717.912 352.955 65.219 193.502 227.928 -216.931 76.8053 -65.3685 240.282 PRESSAVG: 46535500 54.3509 46.8743 3.21228 46.8743 -45.6252 -66.7592 3.21228 -66.7592 10.9854 GPRESSAVG: 46535500 53.7627 45.6423 4.01711 48.9276 -45.6923 -66.3093 4.65578 -66.859 11.5276 TIMING: 46535500 CPU: 72785, 0.00924325/step Wall: 72785, 0.00924325/step, 8.89534 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46535500 1886.1747 10416.7695 6883.4138 100.2044 -81751.3105 700.1210 0.0000 0.0000 24211.2531 -37553.3741 307.6798 -61764.6272 -37375.0036 308.1642 356.3430 395.3739 349018.1546 6.5704 6.5327 PRESSURE: 46536000 -53.843 368.182 274.752 368.182 325.721 7.32621 274.752 7.32621 -15.2424 GPRESSURE: 46536000 -34.0303 205.312 211.255 250.715 333.583 -30.9811 232.437 -116.454 -3.51149 PRESSAVG: 46536000 -16.5544 1.57278 35.2081 1.57278 -23.6702 -54.1583 35.2081 -54.1583 20.2366 GPRESSAVG: 46536000 -16.1799 2.19278 37.2393 1.56814 -25.2893 -54.7539 34.1666 -54.6472 20.5036 TIMING: 46536000 CPU: 72789.6, 0.00914832/step Wall: 72789.6, 0.00914832/step, 8.80272 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46536000 1879.6706 10474.4434 6889.7664 86.0786 -81396.0736 493.5023 0.0000 0.0000 24312.9440 -37259.6682 308.9721 -61572.6122 -37078.8674 309.3395 85.5451 98.6802 350488.9161 -6.6627 -6.9885 PRESSURE: 46536500 297.784 41.115 155.959 41.115 381.219 346.921 155.959 346.921 314.405 GPRESSURE: 46536500 370.211 143.22 64.6248 -29.9065 295.967 283.914 61.5874 479.657 335.064 PRESSAVG: 46536500 40.2038 20.4004 -13.0927 20.4004 -42.0631 -7.2062 -13.0927 -7.2062 -0.831926 GPRESSAVG: 46536500 39.6003 19.7299 -13.7395 19.9826 -44.0566 -6.22323 -14.5794 -6.78658 -0.289 TIMING: 46536500 CPU: 72794.2, 0.00921974/step Wall: 72794.2, 0.00921974/step, 8.87015 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46536500 1884.1070 10527.1615 6933.6568 98.2798 -81725.4989 488.2923 0.0000 0.0000 24363.4383 -37430.5632 309.6137 -61794.0015 -37261.4353 308.8990 331.1359 333.7473 349032.7244 -0.8971 -1.5818 LDB: ============= START OF LOAD BALANCING ============== 72800.4 LDB: ============== END OF LOAD BALANCING =============== 72800.4 LDB: =============== DONE WITH MIGRATION ================ 72800.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72800.8 LDB: Largest compute 3084 load 0.042729 is 13.0% of average load 0.328801 LDB: Average compute 0.011230 is 3.4% of average load 0.328801 LDB: TIME 72800.8 LOAD: AVG 0.328801 MAX 0.360427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72800.8 LOAD: AVG 0.328801 MAX 0.360427 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72800.8 LOAD: AVG 0.328801 MAX 0.346216 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72800.8 LDB: =============== DONE WITH MIGRATION ================ 72800.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46537000 51.6408 -170.607 -60.4747 -170.607 -257.64 -126.187 -60.4747 -126.187 -409.797 GPRESSURE: 46537000 224.998 -136.061 -167.642 -157.683 -250.843 -78.6061 -36.2482 -19.9543 -513.52 PRESSAVG: 46537000 5.09926 6.81518 -45.7142 6.81518 17.7158 11.4017 -45.7142 11.4017 21.9883 GPRESSAVG: 46537000 3.91614 7.83474 -45.858 9.3995 16.83 13.6966 -45.2839 8.53569 22.3019 TIMING: 46537000 CPU: 72798.9, 0.00928163/step Wall: 72798.9, 0.00928163/step, 8.92841 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46537000 1935.4005 10529.0016 6881.6056 84.3635 -81640.7894 570.7896 0.0000 0.0000 24479.1526 -37160.4760 311.0843 -61639.6287 -36983.4289 309.3309 -205.2655 -179.7881 350607.6840 14.9344 14.3493 PRESSURE: 46537500 344.586 -122.084 -108.936 -122.084 441.148 371.639 -108.936 371.639 203.515 GPRESSURE: 46537500 470.01 -7.71921 -232.294 -144.273 481.437 226.738 -48.5888 340.721 149.434 PRESSAVG: 46537500 14.7621 -9.88157 3.81772 -9.88157 4.47584 7.16769 3.81772 7.16769 -0.70297 GPRESSAVG: 46537500 14.7967 -9.23066 3.64301 -9.88999 3.88772 7.28266 2.36307 7.28308 -1.21768 TIMING: 46537500 CPU: 72803.5, 0.00920837/step Wall: 72803.5, 0.00920837/step, 8.85666 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46537500 1892.5169 10375.9162 6902.2030 93.4590 -81854.8755 710.2414 0.0000 0.0000 24674.4976 -37206.0414 313.5667 -61880.5390 -37016.4213 309.9656 329.7499 366.9606 348252.4822 6.1783 5.8223 PRESSURE: 46538000 -348.622 -232.152 156.415 -232.152 -289.837 24.503 156.415 24.503 -73.0276 GPRESSURE: 46538000 -394.012 -324.377 307.071 -100.996 -193.101 163.164 126.987 212.964 -51.7456 PRESSAVG: 46538000 -35.1021 0.634285 10.4777 0.634285 35.3753 17.475 10.4777 17.475 -11.7827 GPRESSAVG: 46538000 -36.7161 0.644401 9.72043 0.461152 36.6161 15.6035 10.6876 17.5238 -12.833 TIMING: 46538000 CPU: 72808, 0.00909307/step Wall: 72808, 0.00909307/step, 8.7445 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46538000 1878.1958 10247.1091 6852.0407 107.1151 -81410.5617 578.3813 0.0000 0.0000 24316.1901 -37431.5295 309.0133 -61747.7196 -37248.5830 309.1601 -237.1622 -212.9532 350213.5542 -3.8365 -4.3110 PRESSURE: 46538500 264.838 74.9033 213.201 74.9033 -16.4105 -159.207 213.201 -159.207 352.485 GPRESSURE: 46538500 252.609 177.126 412.733 -46.9625 211.193 -228.286 150.949 -171.554 233.685 PRESSAVG: 46538500 -23.5125 12.1176 42.4362 12.1176 45.8058 -66.1095 42.4362 -66.1095 3.80391 GPRESSAVG: 46538500 -22.0683 11.3182 42.9824 12.5334 46.103 -65.8053 41.4052 -66.0972 3.908 TIMING: 46538500 CPU: 72812.6, 0.00925929/step Wall: 72812.6, 0.00925929/step, 8.90306 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46538500 1872.9095 10458.0664 6906.5472 78.0928 -81716.1882 527.2332 0.0000 0.0000 24485.0412 -37388.2980 311.1591 -61873.3392 -37210.4437 309.1154 200.3042 232.4958 347696.8569 8.6991 9.3143 LDB: ============= START OF LOAD BALANCING ============== 72815.1 LDB: ============== END OF LOAD BALANCING =============== 72815.1 LDB: =============== DONE WITH MIGRATION ================ 72815.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72815.5 LDB: Largest compute 3084 load 0.045599 is 13.8% of average load 0.330056 LDB: Average compute 0.011277 is 3.4% of average load 0.330056 LDB: TIME 72815.5 LOAD: AVG 0.330056 MAX 0.356746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72815.5 LOAD: AVG 0.330056 MAX 0.356746 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72815.5 LOAD: AVG 0.330056 MAX 0.347823 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72815.5 LDB: =============== DONE WITH MIGRATION ================ 72815.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46539000 453.328 -351.756 203.765 -351.756 164.946 -377.06 203.765 -377.06 208.58 GPRESSURE: 46539000 380.222 -357.727 305.109 -333.579 179.43 -391.067 115.602 -325.366 397.319 PRESSAVG: 46539000 -35.2282 -23.0933 32.2584 -23.0933 14.1362 -31.1062 32.2584 -31.1062 10.8481 GPRESSAVG: 46539000 -36.7809 -24.6077 34.4671 -21.9146 13.5248 -31.3126 29.7664 -30.2936 9.22204 TIMING: 46539000 CPU: 72817.3, 0.0092281/step Wall: 72817.3, 0.0092281/step, 8.87179 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46539000 1890.4921 10478.3951 6884.0406 92.3861 -81815.7151 772.8490 0.0000 0.0000 24507.8049 -37189.7473 311.4484 -61697.5522 -37013.9355 310.2393 275.6180 318.9904 349638.4641 -3.4146 -4.6780 PRESSURE: 46539500 266.076 -459.829 33.346 -459.829 -361.889 117.296 33.346 117.296 643.323 GPRESSURE: 46539500 265.111 -521.916 -53.4013 -532.854 -168.936 -9.14354 35.1741 -23.8971 517.762 PRESSAVG: 46539500 25.2554 -78.219 -5.72304 -78.219 -4.6652 23.5061 -5.72304 23.5061 4.18348 GPRESSAVG: 46539500 25.7983 -76.606 -5.47227 -78.1032 -5.69844 23.5922 -5.45633 22.9359 3.58995 TIMING: 46539500 CPU: 72821.9, 0.00921831/step Wall: 72821.9, 0.00921831/step, 8.8611 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46539500 1901.6967 10592.2123 6889.9668 92.5453 -81758.3242 596.3197 0.0000 0.0000 24333.6247 -37351.9588 309.2349 -61685.5835 -37180.2291 309.9607 182.5034 204.6455 349631.5950 8.2579 7.8966 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 -67.9802 13.0092 90.7123 13.0092 75.1492 -2.33054 90.7123 -2.33054 -289.971 GPRESSURE: 46540000 55.0845 106.21 70.3423 -1.40683 110.015 166.629 242.914 -1.17121 -382.379 PRESSAVG: 46540000 12.7928 -33.3502 -20.9285 -33.3502 -56.61 15.6667 -20.9285 15.6667 0.0668059 GPRESSAVG: 46540000 12.513 -35.8601 -20.3493 -33.7601 -55.4019 15.2552 -19.4153 12.9541 -0.135553 TIMING: 46540000 CPU: 72826.5, 0.00923083/step Wall: 72826.5, 0.00923083/step, 8.87185 hours remaining, 3926.460938 MB of memory 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 1895.5674 10445.8195 6856.9818 96.2453 -81368.5000 559.4877 0.0000 0.0000 24368.0632 -37146.3351 309.6725 -61514.3983 -36962.9945 309.8831 -94.2674 -72.4266 350335.3011 -14.5834 -14.3415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46540000 LDB: ============= START OF LOAD BALANCING ============== 72829.9 LDB: ============== END OF LOAD BALANCING =============== 72829.9 LDB: =============== DONE WITH MIGRATION ================ 72829.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72830.2 LDB: Largest compute 282 load 0.044958 is 13.6% of average load 0.329751 LDB: Average compute 0.011243 is 3.4% of average load 0.329751 LDB: TIME 72830.2 LOAD: AVG 0.329751 MAX 0.361605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72830.3 LOAD: AVG 0.329751 MAX 0.361605 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72830.3 LOAD: AVG 0.329751 MAX 0.347251 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72830.3 LDB: =============== DONE WITH MIGRATION ================ 72830.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46540500 645.94 197.366 140.952 197.366 279.748 355.161 140.952 355.161 162.898 GPRESSURE: 46540500 645.296 132.577 194.461 69.6332 181.196 412.844 111.589 207.183 273.439 PRESSAVG: 46540500 52.847 -8.39016 33.546 -8.39016 -28.9896 24.978 33.546 24.978 0.64142 GPRESSAVG: 46540500 53.4222 -8.01892 33.2159 -10.1863 -28.371 24.1467 35.7337 25.0031 1.36447 TIMING: 46540500 CPU: 72831.1, 0.00923828/step Wall: 72831.1, 0.00923828/step, 8.87773 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46540500 1891.4260 10413.8134 6880.6318 98.4116 -81851.4115 1002.3573 0.0000 0.0000 24211.5408 -37353.2305 307.6834 -61564.7714 -37190.8847 309.4326 362.8619 366.6434 350215.2467 8.1663 8.8052 PRESSURE: 46541000 34.3556 -42.9104 67.2047 -42.9104 -140.139 -137.186 67.2047 -137.186 -278.08 GPRESSURE: 46541000 29.8989 42.2242 -21.1491 36.2778 -99.4397 -16.1285 12.9205 -46.8605 -283.027 PRESSAVG: 46541000 45.7617 -4.59975 -28.8323 -4.59975 -41.0729 -20.002 -28.8323 -20.002 18.2493 GPRESSAVG: 46541000 47.3496 -5.42014 -29.333 -5.8946 -41.8214 -18.9846 -29.0335 -18.8296 17.643 TIMING: 46541000 CPU: 72835.7, 0.00921059/step Wall: 72835.7, 0.00921058/step, 8.84984 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46541000 1868.6637 10420.1587 6851.4201 90.2194 -81507.6692 637.3285 0.0000 0.0000 24273.5828 -37366.2961 308.4718 -61639.8789 -37189.9588 309.0483 -127.9544 -117.5227 350438.4035 7.6460 7.7237 PRESSURE: 46541500 347.842 302.669 -107.07 302.669 103.27 -284.143 -107.07 -284.143 -267.055 GPRESSURE: 46541500 260.234 305.371 -277.083 297.471 326.49 -279.965 -108.514 -335.288 -344.647 PRESSAVG: 46541500 25.5593 -52.7244 9.31169 -52.7244 -5.99829 37.1127 9.31169 37.1127 25.8573 GPRESSAVG: 46541500 24.7155 -52.778 9.54341 -50.1491 -3.92871 36.9066 9.75303 36.9573 24.4254 TIMING: 46541500 CPU: 72840.3, 0.00920376/step Wall: 72840.3, 0.00920376/step, 8.842 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46541500 1966.0906 10316.3446 6919.1947 106.6822 -81028.1018 416.8541 0.0000 0.0000 24481.0402 -36821.8955 311.1082 -61302.9356 -36658.1342 310.8252 61.3525 80.6928 350817.5571 15.1394 15.0707 LDB: ============= START OF LOAD BALANCING ============== 72844.6 LDB: ============== END OF LOAD BALANCING =============== 72844.6 LDB: =============== DONE WITH MIGRATION ================ 72844.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72845 LDB: Largest compute 480 load 0.046647 is 14.2% of average load 0.329065 LDB: Average compute 0.011252 is 3.4% of average load 0.329065 LDB: TIME 72845 LOAD: AVG 0.329065 MAX 0.357167 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72845 LOAD: AVG 0.329065 MAX 0.357167 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72845 LOAD: AVG 0.329065 MAX 0.346949 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72845 LDB: =============== DONE WITH MIGRATION ================ 72845 Info: useSync: 1 useProxySync: 0 PRESSURE: 46542000 -201.935 14.9525 -143.094 14.9525 -6.422 53.3204 -143.094 53.3204 84.7782 GPRESSURE: 46542000 -120.829 -126.688 -77.155 -52.8397 102.874 19.0158 62.8408 -69.0739 -36.6761 PRESSAVG: 46542000 28.4257 0.167212 13.522 0.167212 -19.2086 -17.8912 13.522 -17.8912 -9.83057 GPRESSAVG: 46542000 27.1686 -0.497897 15.2527 -2.34685 -19.9697 -16.2108 12.0593 -16.3086 -10.8542 TIMING: 46542000 CPU: 72844.9, 0.00922668/step Wall: 72844.9, 0.00922668/step, 8.86274 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46542000 1945.1223 10421.0056 6910.0661 92.3781 -81695.9123 759.1480 0.0000 0.0000 24286.5370 -37281.6551 308.6365 -61568.1921 -37097.5020 309.6839 -41.1928 -18.2106 349510.3632 -0.2045 -1.2184 PRESSURE: 46542500 -679.904 -12.6368 -133.945 -12.6368 -622.728 89.6773 -133.945 89.6773 -681.647 GPRESSURE: 46542500 -636.4 36.9637 -168.069 99.7908 -593.219 3.27631 -193.864 47.238 -665.167 PRESSAVG: 46542500 22.0282 -35.7571 34.5273 -35.7571 -10.8879 4.09558 34.5273 4.09558 -46.0196 GPRESSAVG: 46542500 21.8434 -35.6196 31.7366 -34.3501 -12.4471 6.25671 32.7083 2.46826 -46.3203 TIMING: 46542500 CPU: 72849.5, 0.00919801/step Wall: 72849.5, 0.00919801/step, 8.83392 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46542500 1935.8554 10451.9864 6913.7224 93.3954 -81629.8826 520.9387 0.0000 0.0000 24350.4153 -37363.5689 309.4482 -61713.9842 -37183.3305 309.0452 -661.4264 -631.5953 351442.1294 -11.6264 -12.3080 PRESSURE: 46543000 218.028 -9.71482 -27.045 -9.71482 -425.668 62.1476 -27.045 62.1476 382.278 GPRESSURE: 46543000 185.878 95.0882 16.8651 176.015 -279.64 219.163 -81.8252 -74.6728 342.96 PRESSAVG: 46543000 -23.3387 -38.4787 -10.0663 -38.4787 25.8227 20.6882 -10.0663 20.6882 4.07717 GPRESSAVG: 46543000 -24.4506 -39.6461 -8.96439 -38.4804 23.9322 19.816 -9.64931 23.8717 2.34744 TIMING: 46543000 CPU: 72854.1, 0.00921201/step Wall: 72854.1, 0.00921201/step, 8.84608 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46543000 1936.6912 10387.0880 6835.8633 82.7440 -81412.8999 583.6666 0.0000 0.0000 24582.9295 -37003.9172 312.4031 -61586.8467 -36831.3015 309.8386 58.2126 83.0659 350737.3005 2.1870 0.6097 LDB: ============= START OF LOAD BALANCING ============== 72859.4 LDB: ============== END OF LOAD BALANCING =============== 72859.4 LDB: =============== DONE WITH MIGRATION ================ 72859.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72859.7 LDB: Largest compute 1084 load 0.046561 is 14.2% of average load 0.328998 LDB: Average compute 0.011221 is 3.4% of average load 0.328998 LDB: TIME 72859.7 LOAD: AVG 0.328998 MAX 0.354669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72859.7 LOAD: AVG 0.328998 MAX 0.354669 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72859.7 LOAD: AVG 0.328998 MAX 0.346633 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72859.7 LDB: =============== DONE WITH MIGRATION ================ 72859.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46543500 -58.4131 -46.3432 -155.779 -46.3432 148.534 -370.263 -155.779 -370.263 -462.953 GPRESSURE: 46543500 -96.3055 -56.5632 -51.5362 -64.2899 61.7404 -311.459 -292.353 -209.301 -380.627 PRESSAVG: 46543500 -19.5756 -18.0304 20.9933 -18.0304 5.18071 -27.6426 20.9933 -27.6426 -4.07821 GPRESSAVG: 46543500 -18.6718 -18.7819 20.9175 -16.3275 6.13184 -27.8429 20.0872 -28.4521 -2.76427 TIMING: 46543500 CPU: 72858.8, 0.00926916/step Wall: 72858.8, 0.00926916/step, 8.89968 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46543500 1885.7727 10541.2808 6854.4610 85.2459 -81750.2012 802.8488 0.0000 0.0000 24468.7370 -37111.8550 310.9519 -61580.5920 -36929.5879 310.3147 -124.2772 -138.3973 349807.7980 -6.1577 -5.1014 PRESSURE: 46544000 751.913 -121.708 217.859 -121.708 206.979 -206.781 217.859 -206.781 23.998 GPRESSURE: 46544000 763.03 27.5103 154.69 -43.6971 221.829 -281.594 107.555 -221.934 73.5707 PRESSAVG: 46544000 -39.9401 -10.79 -28.3931 -10.79 8.22308 -72.0795 -28.3931 -72.0795 -27.7585 GPRESSAVG: 46544000 -42.6242 -11.082 -29.6055 -11.0611 8.42912 -70.2634 -27.5096 -73.525 -27.0063 TIMING: 46544000 CPU: 72863.4, 0.00918954/step Wall: 72863.4, 0.00918954/step, 8.82196 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46544000 1851.9031 10586.4546 6911.7276 88.1337 -81516.9341 582.4603 0.0000 0.0000 24533.8304 -36962.4243 311.7791 -61496.2547 -36786.6266 310.5419 327.6298 352.8099 350768.7422 -19.8252 -20.4004 PRESSURE: 46544500 -294.932 -16.5935 169.913 -16.5935 159.405 75.3637 169.913 75.3637 -167.394 GPRESSURE: 46544500 -437.259 2.15697 277.988 -89.5986 100.561 141.095 249.998 34.3705 63.3157 PRESSAVG: 46544500 -41.6841 -69.9097 -49.8842 -69.9097 -12.0329 -39.9518 -49.8842 -39.9518 8.67784 GPRESSAVG: 46544500 -43.0166 -68.9385 -50.3676 -71.1509 -13.6254 -39.7169 -49.4189 -39.4667 10.1748 TIMING: 46544500 CPU: 72868, 0.00920759/step Wall: 72868, 0.00920759/step, 8.83801 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46544500 1867.1588 10552.0272 6891.0218 94.1644 -81449.7201 541.4670 0.0000 0.0000 24493.7336 -37010.1473 311.2696 -61503.8809 -36833.4971 310.7445 -100.9736 -91.1274 349974.5227 -15.0131 -15.4891 LDB: ============= START OF LOAD BALANCING ============== 72874.1 LDB: ============== END OF LOAD BALANCING =============== 72874.1 LDB: =============== DONE WITH MIGRATION ================ 72874.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72874.5 LDB: Largest compute 3084 load 0.045080 is 13.6% of average load 0.330575 LDB: Average compute 0.011244 is 3.4% of average load 0.330575 LDB: TIME 72874.5 LOAD: AVG 0.330575 MAX 0.353975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72874.5 LOAD: AVG 0.330575 MAX 0.353975 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72874.5 LOAD: AVG 0.330575 MAX 0.348506 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72874.5 LDB: =============== DONE WITH MIGRATION ================ 72874.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46545000 31.5939 -49.3778 17.8755 -49.3778 120.728 -358.853 17.8755 -358.853 -524.284 GPRESSURE: 46545000 64.0476 -176.849 -63.859 -115.131 229.466 -408.819 67.6981 -176.09 -620.261 PRESSAVG: 46545000 12.4761 6.79847 12.7363 6.79847 -56.0684 -77.3288 12.7363 -77.3288 19.9814 GPRESSAVG: 46545000 12.3883 5.45262 14.0165 5.88733 -55.7132 -76.9394 13.2334 -77.2371 17.9567 TIMING: 46545000 CPU: 72872.6, 0.00928401/step Wall: 72872.6, 0.00928401/step, 8.91007 hours remaining, 3926.460938 MB of memory 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 1898.2173 10477.7618 6868.5498 88.4728 -81382.1929 483.2496 0.0000 0.0000 24494.4831 -37071.4586 311.2791 -61565.9416 -36891.8477 310.4398 -123.9875 -108.9160 350129.1152 -7.8703 -8.4561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46545000 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: 46545500 -356.549 175.286 92.5294 175.286 -500.983 413.329 92.5294 413.329 -416.924 GPRESSURE: 46545500 -372.233 141.22 50.174 74.4834 -407.583 380.209 171.609 236.13 -439.941 PRESSAVG: 46545500 16.9719 -77.864 26.952 -77.864 -42.2493 8.51202 26.952 8.51202 -46.4465 GPRESSAVG: 46545500 17.7882 -75.7856 26.2528 -79.317 -43.2443 6.69312 26.1882 8.24731 -46.327 TIMING: 46545500 CPU: 72877.2, 0.00928386/step Wall: 72877.2, 0.00928386/step, 8.90864 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46545500 1917.8282 10527.0636 6878.5052 88.8933 -81347.8257 470.4028 0.0000 0.0000 24528.3118 -36936.8209 311.7090 -61465.1326 -36747.4984 310.6270 -424.8186 -406.5856 351192.9784 -23.9080 -23.9277 PRESSURE: 46546000 535.199 -13.3618 190.92 -13.3618 243.251 -18.8246 190.92 -18.8246 295.254 GPRESSURE: 46546000 455.594 88.9473 150.21 41.733 273.6 -16.9364 120.769 100.905 410.16 PRESSAVG: 46546000 14.6786 -28.4124 24.8436 -28.4124 -38.6791 27.2577 24.8436 27.2577 4.32016 GPRESSAVG: 46546000 12.6436 -29.6676 25.3241 -28.4662 -38.3138 28.2985 25.1327 26.1817 5.83835 TIMING: 46546000 CPU: 72881.9, 0.00931292/step Wall: 72881.9, 0.00931292/step, 8.93523 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46546000 1915.7566 10539.1531 6846.7857 100.9839 -81611.7536 643.8609 0.0000 0.0000 24685.3166 -36879.8968 313.7042 -61565.2134 -36696.8373 311.8308 357.9013 379.7843 348328.1884 -6.5601 -6.6106 PRESSURE: 46546500 -48.0131 124.369 -64.1652 124.369 144.445 161.959 -64.1652 161.959 -331.348 GPRESSURE: 46546500 -119.47 46.9314 17.5325 136.703 201.775 204.171 -301.714 79.3994 -247.337 PRESSAVG: 46546500 3.22429 -34.1639 49.5989 -34.1639 3.9607 -27.3865 49.5989 -27.3865 4.01644 GPRESSAVG: 46546500 3.83741 -35.515 50.7046 -33.8342 2.16406 -26.8265 49.4649 -29.398 2.42795 TIMING: 46546500 CPU: 72886.6, 0.00932772/step Wall: 72886.6, 0.00932772/step, 8.94813 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46546500 1916.7654 10503.7435 6878.2468 93.9966 -81560.3979 694.9513 0.0000 0.0000 24507.5229 -36965.1715 311.4448 -61472.6944 -36781.0214 312.1333 -78.3054 -55.0107 349780.1712 3.7338 2.8098 LDB: ============= START OF LOAD BALANCING ============== 72889 LDB: ============== END OF LOAD BALANCING =============== 72889 LDB: =============== DONE WITH MIGRATION ================ 72889 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72889.4 LDB: Largest compute 3083 load 0.043702 is 13.3% of average load 0.329411 LDB: Average compute 0.011232 is 3.4% of average load 0.329411 LDB: TIME 72889.4 LOAD: AVG 0.329411 MAX 0.363243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72889.4 LOAD: AVG 0.329411 MAX 0.363243 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72889.4 LOAD: AVG 0.329411 MAX 0.346696 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72889.4 LDB: =============== DONE WITH MIGRATION ================ 72889.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46547000 142.928 78.2373 470.597 78.2373 395.788 42.0142 470.597 42.0142 173.45 GPRESSURE: 46547000 257.122 165.009 568.662 160.363 339.77 30.6975 207.187 68.2298 138.442 PRESSAVG: 46547000 -32.4218 31.1934 23.8989 31.1934 60.9412 42.2295 23.8989 42.2295 24.4968 GPRESSAVG: 46547000 -33.0329 30.8534 24.9581 31.5875 62.3676 39.7042 22.3484 42.0587 25.02 TIMING: 46547000 CPU: 72891.2, 0.00922748/step Wall: 72891.2, 0.00922748/step, 8.8507 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46547000 1882.1995 10400.9659 6866.6394 86.6866 -81492.3339 597.0727 0.0000 0.0000 24359.4977 -37299.2720 309.5637 -61658.7698 -37119.1878 309.8520 237.3884 245.1115 349599.1972 17.6721 18.1182 PRESSURE: 46547500 -307.231 -103.056 214.295 -103.056 -266.25 169.466 214.295 169.466 -102.744 GPRESSURE: 46547500 -327.26 19.4951 57.9271 11.6606 -279.7 19.8824 240.397 207.794 -10.1879 PRESSAVG: 46547500 36.8508 44.7577 42.4167 44.7577 -62.3024 99.8351 42.4167 99.8351 6.77386 GPRESSAVG: 46547500 38.7198 45.9544 43.7348 46.0905 -62.6107 100.906 44.5279 99.6142 7.31589 TIMING: 46547500 CPU: 72895.8, 0.00922691/step Wall: 72895.8, 0.00922691/step, 8.84886 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46547500 1852.5686 10410.8739 6896.2315 91.2077 -81615.9891 514.1753 0.0000 0.0000 24459.8406 -37391.0915 310.8388 -61850.9320 -37199.0850 308.9316 -225.4083 -205.7159 349912.1174 -6.2259 -5.5250 PRESSURE: 46548000 668.788 199.17 -275.088 199.17 -218.417 184.187 -275.088 184.187 117.82 GPRESSURE: 46548000 691.699 148.184 -306.087 175.334 -178.369 162.86 -107.761 138.776 47.3807 PRESSAVG: 46548000 36.053 8.8985 31.7678 8.8985 -13.7652 -43.189 31.7678 -43.189 10.1935 GPRESSAVG: 46548000 33.0926 8.24387 33.1357 9.89959 -14.7991 -43.3679 30.4603 -42.7787 9.01337 TIMING: 46548000 CPU: 72900.4, 0.00927087/step Wall: 72900.4, 0.00927087/step, 8.88973 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46548000 1985.3827 10377.9871 6939.0008 90.6064 -81787.7836 751.8588 0.0000 0.0000 24539.5824 -37103.3655 311.8522 -61642.9478 -36917.8084 309.8274 189.3970 186.9037 349993.4381 10.8271 9.1023 LDB: ============= START OF LOAD BALANCING ============== 72903.8 LDB: ============== END OF LOAD BALANCING =============== 72903.8 LDB: =============== DONE WITH MIGRATION ================ 72903.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72904.2 LDB: Largest compute 3084 load 0.042152 is 12.8% of average load 0.328291 LDB: Average compute 0.011220 is 3.4% of average load 0.328291 LDB: TIME 72904.2 LOAD: AVG 0.328291 MAX 0.355589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72904.2 LOAD: AVG 0.328291 MAX 0.355589 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72904.2 LOAD: AVG 0.328291 MAX 0.345777 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72904.2 LDB: =============== DONE WITH MIGRATION ================ 72904.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46548500 630.558 308.796 119.165 308.796 126.823 108.637 119.165 108.637 131.835 GPRESSURE: 46548500 745.651 104.635 33.3079 257.979 132.43 37.6564 73.9431 83.9011 86.6176 PRESSAVG: 46548500 -35.8616 16.1653 61.923 16.1653 -25.5318 32.143 61.923 32.143 4.28085 GPRESSAVG: 46548500 -35.5754 16.5191 63.4303 16.0825 -26.8551 31.7942 62.392 34.7725 3.68807 TIMING: 46548500 CPU: 72905, 0.00923558/step Wall: 72905, 0.00923558/step, 8.85461 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46548500 1889.2550 10487.5174 6942.1589 107.1396 -81637.0252 719.1569 0.0000 0.0000 24583.3171 -36908.4802 312.4080 -61491.7973 -36724.8626 310.3173 296.4055 321.5662 349433.0952 -19.0375 -19.5808 PRESSURE: 46549000 396.477 -135.023 295.259 -135.023 -51.2837 104.759 295.259 104.759 -159.977 GPRESSURE: 46549000 347.093 -219.473 305.558 -251.807 -23.99 335.354 186.909 122.991 -142.264 PRESSAVG: 46549000 0.241307 -2.06392 103.758 -2.06392 -11.3058 52.2532 103.758 52.2532 -7.26353 GPRESSAVG: 46549000 0.276197 -1.56888 102.897 -1.85537 -12.0899 52.956 106.615 54.3715 -7.66227 TIMING: 46549000 CPU: 72909.7, 0.00924706/step Wall: 72909.7, 0.00924706/step, 8.86434 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46549000 1905.8213 10408.1152 6887.9268 83.7795 -81756.4442 677.9683 0.0000 0.0000 24491.0077 -37301.8254 311.2349 -61792.8332 -37119.8525 310.6026 61.7386 60.2795 349159.0994 -6.1093 -6.4920 PRESSURE: 46549500 -79.0571 74.2272 257.545 74.2272 674.255 -51.9332 257.545 -51.9332 -108.223 GPRESSURE: 46549500 -190.125 163.786 330.321 95.1143 685.735 -77.9953 418.102 43.4405 75.3945 PRESSAVG: 46549500 -64.0382 83.4342 27.178 83.4342 66.1381 60.0379 27.178 60.0379 13.0706 GPRESSAVG: 46549500 -63.6062 82.2283 25.8637 83.3927 65.5322 59.2759 26.3097 58.3201 12.727 TIMING: 46549500 CPU: 72914.3, 0.00925561/step Wall: 72914.3, 0.0092556/step, 8.87124 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46549500 1923.9483 10365.7668 6890.4851 85.9002 -81800.4557 820.7703 0.0000 0.0000 24260.3987 -37453.1864 308.3043 -61713.5850 -37281.0934 308.5577 162.3250 190.3350 349325.0866 5.0568 4.8843 LDB: ============= START OF LOAD BALANCING ============== 72918.6 LDB: ============== END OF LOAD BALANCING =============== 72918.6 LDB: =============== DONE WITH MIGRATION ================ 72918.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72919 LDB: Largest compute 3084 load 0.045496 is 13.8% of average load 0.329915 LDB: Average compute 0.011250 is 3.4% of average load 0.329915 LDB: TIME 72919 LOAD: AVG 0.329915 MAX 0.361068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72919 LOAD: AVG 0.329915 MAX 0.361068 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72919 LOAD: AVG 0.329915 MAX 0.347615 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72919 LDB: =============== DONE WITH MIGRATION ================ 72919 Info: useSync: 1 useProxySync: 0 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 295.916 68.8455 327.028 68.8455 852.099 128.847 327.028 128.847 317.751 GPRESSURE: 46550000 337.411 152.938 244.593 99.4691 753.286 162.342 298.203 175.86 430.921 PRESSAVG: 46550000 -67.9993 11.2709 -6.30451 11.2709 104.872 -33.647 -6.30451 -33.647 13.6763 GPRESSAVG: 46550000 -70.1363 11.9991 -6.80567 10.6177 104.099 -33.9342 -5.10422 -34.6495 14.4832 TIMING: 46550000 CPU: 72918.9, 0.00927181/step Wall: 72918.9, 0.00927181/step, 8.88549 hours remaining, 3926.460938 MB of memory 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 1863.2342 10409.9647 6932.5019 87.1880 -81468.0516 574.7959 0.0000 0.0000 24241.7556 -37358.6113 308.0674 -61600.3669 -37193.5386 308.8137 488.5882 507.2061 349096.9829 16.8496 16.1487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46550000 PRESSURE: 46550500 6.09448 174.25 -13.1369 174.25 63.0951 -72.9363 -13.1369 -72.9363 419.845 GPRESSURE: 46550500 -24.534 0.673392 -178.67 59.5621 126.751 -122.355 39.4081 164.63 351.005 PRESSAVG: 46550500 -3.68066 -31.6039 17.661 -31.6039 -31.7697 44.6837 17.661 44.6837 36.2222 GPRESSAVG: 46550500 -4.33342 -30.0067 17.4332 -30.1096 -32.0048 45.6029 17.0563 45.6997 34.3865 TIMING: 46550500 CPU: 72923.5, 0.00920794/step Wall: 72923.5, 0.00920794/step, 8.823 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46550500 1937.7172 10473.1054 6875.0073 89.7230 -81805.2093 916.7117 0.0000 0.0000 24490.3430 -37022.6016 311.2265 -61512.9446 -36844.7796 310.8193 163.0116 151.0740 350457.0617 0.2573 -0.6506 PRESSURE: 46551000 318.885 -117.741 -394.498 -117.741 484.676 178.872 -394.498 178.872 464.897 GPRESSURE: 46551000 316.17 -236.759 -283.35 -109.576 478.699 53.09 -465.655 188.292 563.127 PRESSAVG: 46551000 -24.0753 -47.6008 22.8288 -47.6008 -14.4973 8.55224 22.8288 8.55224 26.5964 GPRESSAVG: 46551000 -24.0409 -49.2064 21.8345 -46.6855 -15.5696 8.44994 22.223 7.03244 27.9862 TIMING: 46551000 CPU: 72928.1, 0.0092162/step Wall: 72928.1, 0.0092162/step, 8.82963 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46551000 1900.3926 10608.8574 6929.2403 94.6171 -81756.0571 839.6578 0.0000 0.0000 24558.2669 -36825.0249 312.0897 -61383.2918 -36653.6612 312.0754 422.8193 452.6654 348701.1090 -3.9921 -3.8748 LDB: ============= START OF LOAD BALANCING ============== 72933.4 LDB: ============== END OF LOAD BALANCING =============== 72933.4 LDB: =============== DONE WITH MIGRATION ================ 72933.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72933.7 LDB: Largest compute 454 load 0.043246 is 13.2% of average load 0.328488 LDB: Average compute 0.011219 is 3.4% of average load 0.328488 LDB: TIME 72933.7 LOAD: AVG 0.328488 MAX 0.351786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72933.8 LOAD: AVG 0.328488 MAX 0.351786 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72933.8 LOAD: AVG 0.328488 MAX 0.346001 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72933.8 LDB: =============== DONE WITH MIGRATION ================ 72933.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46551500 -68.4933 69.9576 -373.652 69.9576 125.326 -338.649 -373.652 -338.649 -94.9106 GPRESSURE: 46551500 -149.604 -133.384 -298.205 -190.221 113.824 -435.187 -393.462 -122.412 31.1174 PRESSAVG: 46551500 2.01483 -38.43 38.5969 -38.43 -39.9972 38.1497 38.5969 38.1497 2.51957 GPRESSAVG: 46551500 1.02099 -35.7396 40.5326 -36.6074 -39.027 39.6212 37.773 37.5783 3.00037 TIMING: 46551500 CPU: 72932.8, 0.00924509/step Wall: 72932.8, 0.00924509/step, 8.85602 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46551500 1972.4008 10538.6532 6944.1572 86.9047 -81614.8420 565.1296 0.0000 0.0000 24445.6068 -37061.9898 310.6580 -61507.5966 -36888.8268 310.7618 -12.6925 -1.5542 349541.1326 -11.8209 -11.6685 PRESSURE: 46552000 657.973 140.38 9.6109 140.38 335.804 296.21 9.6109 296.21 519.245 GPRESSURE: 46552000 766.777 -41.3019 -20.7621 252.927 315.827 214.543 31.4884 232.436 474.404 PRESSAVG: 46552000 -20.1898 -17.39 25.9783 -17.39 23.3426 -31.6652 25.9783 -31.6652 -27.5839 GPRESSAVG: 46552000 -20.5197 -17.3048 23.1186 -17.8772 21.7137 -34.1159 27.0304 -32.5109 -27.2427 TIMING: 46552000 CPU: 72937.4, 0.00920322/step Wall: 72937.4, 0.00920322/step, 8.81464 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46552000 1896.7488 10406.5935 6906.4193 84.1580 -81784.7292 886.3674 0.0000 0.0000 24586.9105 -37017.5318 312.4537 -61604.4423 -36842.3695 310.2062 504.3406 519.0025 349501.0762 -8.1437 -8.6829 PRESSURE: 46552500 439.508 179.247 -66.29 179.247 29.714 298.276 -66.29 298.276 201.194 GPRESSURE: 46552500 570.849 78.8812 -6.93332 110.458 17.9757 147.927 -162.11 299.074 281.131 PRESSAVG: 46552500 41.6751 -15.6969 7.87249 -15.6969 -69.0511 -19.2632 7.87249 -19.2632 16.2667 GPRESSAVG: 46552500 41.1008 -13.8208 9.08721 -16.2939 -68.6953 -20.6203 5.69583 -19.2615 17.0688 TIMING: 46552500 CPU: 72942, 0.00922373/step Wall: 72942, 0.00922373/step, 8.833 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46552500 1860.0507 10416.9069 6927.3091 81.1258 -81297.8612 573.2517 0.0000 0.0000 24577.3473 -36861.8697 312.3321 -61439.2169 -36679.4562 310.1667 223.4721 289.9851 350257.8499 -3.7031 -3.5086 LDB: ============= START OF LOAD BALANCING ============== 72948.1 LDB: ============== END OF LOAD BALANCING =============== 72948.1 LDB: =============== DONE WITH MIGRATION ================ 72948.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72948.5 LDB: Largest compute 3020 load 0.042724 is 13.1% of average load 0.327080 LDB: Average compute 0.011204 is 3.4% of average load 0.327080 LDB: TIME 72948.5 LOAD: AVG 0.32708 MAX 0.353459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72948.5 LOAD: AVG 0.32708 MAX 0.353459 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72948.5 LOAD: AVG 0.32708 MAX 0.34476 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72948.5 LDB: =============== DONE WITH MIGRATION ================ 72948.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46553000 -93.9506 593.744 -131.703 593.744 286.37 172.815 -131.703 172.815 -56.1253 GPRESSURE: 46553000 -56.5975 689.353 -68.0133 584.252 237.199 37.3451 17.917 1.40721 30.5553 PRESSAVG: 46553000 35.2041 42.7566 67.9306 42.7566 -1.10024 29.8744 67.9306 29.8744 -26.2414 GPRESSAVG: 46553000 34.2731 42.0199 65.2759 43.6354 -1.61579 29.6778 68.4245 31.0122 -26.3474 TIMING: 46553000 CPU: 72946.6, 0.00926025/step Wall: 72946.6, 0.00926025/step, 8.86669 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46553000 1910.1183 10456.2137 6969.8823 92.9402 -81503.0676 848.8636 0.0000 0.0000 24262.6774 -36962.3723 308.3333 -61225.0497 -36786.0524 310.7233 45.4313 70.3856 351016.3970 2.6208 2.1033 PRESSURE: 46553500 157.149 113.966 68.2457 113.966 -125.231 253.623 68.2457 253.623 -92.596 GPRESSURE: 46553500 48.4067 84.7439 -50.5396 342.261 -3.30583 266.079 90.1723 153.443 -31.9196 PRESSAVG: 46553500 25.3404 3.88905 32.1146 3.88905 -50.2562 -0.496927 32.1146 -0.496927 -14.1129 GPRESSAVG: 46553500 24.7041 1.67137 31.4878 6.30928 -50.9117 -2.73822 33.0717 1.34563 -13.8773 TIMING: 46553500 CPU: 72951.2, 0.00926129/step Wall: 72951.2, 0.00926129/step, 8.8664 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46553500 1867.7808 10488.7125 6874.1723 96.2615 -81300.3156 629.6334 0.0000 0.0000 24571.7017 -36772.0533 312.2604 -61343.7550 -36598.3473 311.4862 -20.2261 4.3938 349991.8091 -13.0096 -13.3617 PRESSURE: 46554000 354.183 -331.155 22.9662 -331.155 786.348 228.908 22.9662 228.908 212.432 GPRESSURE: 46554000 462.25 -322.012 82.0281 -186.047 692.382 308.149 38.0813 45.19 227.128 PRESSAVG: 46554000 41.8817 -21.2929 29.66 -21.2929 9.19815 -43.6762 29.66 -43.6762 0.478504 GPRESSAVG: 46554000 40.9762 -21.8935 30.2966 -22.167 8.36138 -41.9371 29.2847 -43.2624 0.111919 TIMING: 46554000 CPU: 72955.9, 0.00926102/step Wall: 72955.9, 0.00926102/step, 8.86486 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46554000 1952.3821 10555.2026 6910.2950 104.4274 -81123.7024 607.6792 0.0000 0.0000 24184.6416 -36809.0745 307.3416 -60993.7161 -36652.2695 311.5843 450.9876 460.5865 349719.5846 17.1861 16.4832 PRESSURE: 46554500 407.214 86.0528 283.532 86.0528 455.094 31.1649 283.532 31.1649 279.822 GPRESSURE: 46554500 425.508 -39.7593 243.178 185.526 608.479 93.9302 306.205 88.1685 251.86 PRESSAVG: 46554500 -10.0896 -7.15665 -10.4271 -7.15665 27.9974 28.4565 -10.4271 28.4565 6.10451 GPRESSAVG: 46554500 -10.0823 -7.08308 -9.96774 -7.65787 28.4839 28.1792 -9.99537 27.2752 5.92201 TIMING: 46554500 CPU: 72960.5, 0.00921687/step Wall: 72960.5, 0.00921687/step, 8.82131 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46554500 1874.2404 10331.6811 6924.5769 89.7405 -81493.4889 719.0149 0.0000 0.0000 24527.2524 -37026.9825 311.6955 -61554.2349 -36852.1383 310.2598 380.7101 428.6157 351138.5012 8.0041 8.1079 LDB: ============= START OF LOAD BALANCING ============== 72962.9 LDB: ============== END OF LOAD BALANCING =============== 72962.9 LDB: =============== DONE WITH MIGRATION ================ 72962.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72963.3 LDB: Largest compute 1084 load 0.042387 is 12.9% of average load 0.328025 LDB: Average compute 0.011191 is 3.4% of average load 0.328025 LDB: TIME 72963.3 LOAD: AVG 0.328025 MAX 0.355545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72963.3 LOAD: AVG 0.328025 MAX 0.355545 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72963.3 LOAD: AVG 0.328025 MAX 0.34585 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72963.3 LDB: =============== DONE WITH MIGRATION ================ 72963.3 Info: useSync: 1 useProxySync: 0 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 374.084 -162.646 -170.321 -162.646 420.119 -288.138 -170.321 -288.138 -0.342176 GPRESSURE: 46555000 430.442 -73.3241 -333.794 -33.2171 366.822 -161.908 -92.1667 -248.032 46.584 PRESSAVG: 46555000 8.20288 35.8083 -12.2714 35.8083 -9.26916 -11.1714 -12.2714 -11.1714 -2.5612 GPRESSAVG: 46555000 7.3261 35.4995 -13.7441 35.2494 -9.79808 -10.6562 -10.8997 -10.5086 -2.46405 TIMING: 46555000 CPU: 72965.2, 0.00934095/step Wall: 72965.2, 0.00934096/step, 8.93878 hours remaining, 3926.460938 MB of memory 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 1895.2772 10475.8570 6879.7259 86.7017 -81477.0366 708.6563 0.0000 0.0000 24544.5579 -36886.2606 311.9154 -61430.8184 -36710.7097 311.2963 264.6202 281.2827 350473.9042 -1.2092 -1.6453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46555000 PRESSURE: 46555500 -18.0602 164.456 414.193 164.456 -303.496 -22.9673 414.193 -22.9673 -368.037 GPRESSURE: 46555500 -35.3107 -29.3229 529.509 91.0897 -241.285 -55.6284 324.54 230.434 -310.257 PRESSAVG: 46555500 37.0477 11.3898 40.4506 11.3898 -19.1573 -7.07976 40.4506 -7.07976 -19.9742 GPRESSAVG: 46555500 38.0074 11.7166 38.4735 10.0869 -20.9242 -8.30433 41.5163 -6.62882 -20.0131 TIMING: 46555500 CPU: 72969.8, 0.00929789/step Wall: 72969.8, 0.00929789/step, 8.89627 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46555500 1836.6942 10493.9185 6855.1638 93.9647 -81169.4759 421.0431 0.0000 0.0000 24482.5334 -36986.1582 311.1272 -61468.6916 -36801.5349 311.1477 -229.8646 -195.6176 351005.1434 -0.6946 -0.9766 PRESSURE: 46556000 288.016 -112.703 -119.093 -112.703 195.686 -57.8179 -119.093 -57.8179 -569.117 GPRESSURE: 46556000 315.723 15.2069 -214.821 16.5303 39.3068 -22.2238 -240.27 -10.5372 -425.488 PRESSAVG: 46556000 -44.5631 18.5567 32.9682 18.5567 -6.8759 -18.6077 32.9682 -18.6077 7.59875 GPRESSAVG: 46556000 -42.9024 17.1539 35.0017 17.3696 -8.20569 -16.0225 32.1213 -19.8985 8.23537 TIMING: 46556000 CPU: 72974.4, 0.00927369/step Wall: 72974.4, 0.00927369/step, 8.87183 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46556000 1868.4694 10499.6364 6930.4689 88.7982 -81470.2567 632.6073 0.0000 0.0000 24392.4437 -37057.8329 309.9823 -61450.2765 -36887.6670 310.3575 -28.4715 -23.4861 350889.3338 -14.6134 -14.2909 LDB: ============= START OF LOAD BALANCING ============== 72977.8 LDB: ============== END OF LOAD BALANCING =============== 72977.8 LDB: =============== DONE WITH MIGRATION ================ 72977.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72978.2 LDB: Largest compute 3083 load 0.043199 is 13.2% of average load 0.328388 LDB: Average compute 0.011196 is 3.4% of average load 0.328388 LDB: TIME 72978.2 LOAD: AVG 0.328388 MAX 0.354166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72978.2 LOAD: AVG 0.328388 MAX 0.354166 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72978.2 LOAD: AVG 0.328388 MAX 0.34624 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72978.2 LDB: =============== DONE WITH MIGRATION ================ 72978.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46556500 -381.647 -203.942 -367.376 -203.942 -36.282 38.5244 -367.376 38.5244 -304.863 GPRESSURE: 46556500 -425.543 -238.633 -246.328 -309.856 107.628 146.865 -485.975 262.9 -373.525 PRESSAVG: 46556500 -63.9165 13.9445 -15.7157 13.9445 -7.98176 43.6981 -15.7157 43.6981 -5.45012 GPRESSAVG: 46556500 -64.3023 12.9831 -14.3509 14.4515 -6.12828 41.7536 -16.0281 43.9128 -6.15021 TIMING: 46556500 CPU: 72979.1, 0.00924705/step Wall: 72979.1, 0.00924705/step, 8.84506 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46556500 1909.4449 10393.3530 6917.7100 85.3223 -81576.1901 471.1044 0.0000 0.0000 24411.7047 -37387.5507 310.2271 -61799.2554 -37213.2619 309.7292 -240.9309 -230.4799 348862.1629 -25.7828 -25.5269 PRESSURE: 46557000 94.2961 159.4 436.746 159.4 -89.7265 -147.147 436.746 -147.147 314.867 GPRESSURE: 46557000 80.9326 89.6356 325.355 221.758 -105.921 -157.317 329.03 -118.098 303.105 PRESSAVG: 46557000 0.943833 7.04973 -31.352 7.04973 21.0784 10.8869 -31.352 10.8869 -4.46602 GPRESSAVG: 46557000 0.616656 6.07273 -33.8066 4.90954 19.7188 11.5212 -32.9133 8.94621 -3.98495 TIMING: 46557000 CPU: 72983.7, 0.00926221/step Wall: 72983.7, 0.00926221/step, 8.85827 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46557000 1885.2826 10416.1810 6911.0599 90.9735 -81581.5084 679.0108 0.0000 0.0000 24289.5491 -37309.4516 308.6748 -61599.0007 -37132.9022 308.6204 106.4788 92.7054 349322.6656 5.8521 5.4502 PRESSURE: 46557500 -153.898 -93.0701 -57.8301 -93.0701 -164.614 431.419 -57.8301 431.419 498.501 GPRESSURE: 46557500 -58.0546 -191.847 -11.6622 -64.9097 -127.11 401.533 -61.5607 339.556 418.798 PRESSAVG: 46557500 -59.6186 -37.2214 -26.3957 -37.2214 16.3093 2.23627 -26.3957 2.23627 -12.8353 GPRESSAVG: 46557500 -59.0568 -39.0822 -27.9288 -36.5673 16.8349 2.81615 -26.7949 4.12073 -13.1834 TIMING: 46557500 CPU: 72988.3, 0.0093094/step Wall: 72988.3, 0.0093094/step, 8.90211 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46557500 1908.8814 10601.5815 6892.6844 93.4151 -81803.3259 647.5837 0.0000 0.0000 24235.4567 -37423.7231 307.9873 -61659.1798 -37235.1963 309.0513 59.9964 77.8780 347981.8587 -18.7149 -18.4684 LDB: ============= START OF LOAD BALANCING ============== 72992.7 LDB: ============== END OF LOAD BALANCING =============== 72992.7 LDB: =============== DONE WITH MIGRATION ================ 72992.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72993 LDB: Largest compute 454 load 0.045280 is 13.8% of average load 0.329102 LDB: Average compute 0.011268 is 3.4% of average load 0.329102 LDB: TIME 72993 LOAD: AVG 0.329102 MAX 0.363796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 72993 LOAD: AVG 0.329102 MAX 0.363796 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 72993 LOAD: AVG 0.329102 MAX 0.346754 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 72993 LDB: =============== DONE WITH MIGRATION ================ 72993 Info: useSync: 1 useProxySync: 0 PRESSURE: 46558000 -192.91 469.153 48.2324 469.153 215.373 -54.5508 48.2324 -54.5508 -84.9525 GPRESSURE: 46558000 -142.359 247.559 -62.9963 279.326 216.933 -149.768 -19.4177 -198.634 8.05584 PRESSAVG: 46558000 -24.7733 -49.079 27.8434 -49.079 37.1085 30.2552 27.8434 30.2552 -19.1638 GPRESSAVG: 46558000 -27.1916 -47.6198 28.1316 -51.6565 36.9821 29.3643 28.976 29.742 -16.0188 TIMING: 46558000 CPU: 72993, 0.00929559/step Wall: 72993, 0.00929559/step, 8.88761 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46558000 1897.7513 10494.6768 6871.6855 93.4296 -81358.0185 582.8081 0.0000 0.0000 24405.4301 -37012.2371 310.1474 -61417.6672 -36821.0252 309.8788 -20.8297 27.5436 349943.7940 -2.2762 -2.0761 PRESSURE: 46558500 140.817 454.635 9.45488 454.635 -194.76 -356.237 9.45488 -356.237 75.9785 GPRESSURE: 46558500 175.516 227.835 115.825 529.294 -236.813 -256.109 -3.11851 -405.106 106.371 PRESSAVG: 46558500 -11.2715 27.6449 23.9846 27.6449 45.0125 -31.5006 23.9846 -31.5006 -11.0725 GPRESSAVG: 46558500 -9.65312 27.0399 25.5309 29.3069 43.7482 -31.8293 24.4765 -34.0137 -11.1263 TIMING: 46558500 CPU: 72997.6, 0.00930397/step Wall: 72997.6, 0.00930398/step, 8.89434 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46558500 1858.9419 10425.1076 6854.0100 101.2948 -81579.2159 725.3637 0.0000 0.0000 24408.9696 -37205.5281 310.1924 -61614.4977 -37026.8097 309.7680 7.3451 15.0247 349074.0924 7.5562 7.6563 PRESSURE: 46559000 -446.916 -5.0641 -10.6917 -5.0641 -439.627 -339.082 -10.6917 -339.082 -743.826 GPRESSURE: 46559000 -501.085 123.904 -10.7789 -17.6139 -444.639 -363.199 -91.437 -117.026 -598.617 PRESSAVG: 46559000 0.437848 -11.6889 54.5662 -11.6889 -48.8667 -39.7142 54.5662 -39.7142 11.0009 GPRESSAVG: 46559000 0.724647 -10.613 53.8081 -12.642 -49.49 -38.2195 53.9814 -40.8256 11.2853 TIMING: 46559000 CPU: 73002.3, 0.00927207/step Wall: 73002.3, 0.00927207/step, 8.86255 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46559000 1923.9678 10433.0506 6947.7395 81.4791 -81372.2839 383.8721 0.0000 0.0000 24495.5029 -37106.6719 311.2920 -61602.1748 -36925.8986 309.8677 -543.4562 -514.7802 347824.9714 -12.4760 -12.4933 LDB: ============= START OF LOAD BALANCING ============== 73007.5 LDB: ============== END OF LOAD BALANCING =============== 73007.5 LDB: =============== DONE WITH MIGRATION ================ 73007.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73007.9 LDB: Largest compute 282 load 0.043534 is 13.2% of average load 0.330600 LDB: Average compute 0.011292 is 3.4% of average load 0.330600 LDB: TIME 73007.9 LOAD: AVG 0.3306 MAX 0.352904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 73007.9 LOAD: AVG 0.3306 MAX 0.352904 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 73007.9 LOAD: AVG 0.3306 MAX 0.348099 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 73007.9 LDB: =============== DONE WITH MIGRATION ================ 73007.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46559500 434.802 109.666 -273.13 109.666 450.011 -203.834 -273.13 -203.834 374.091 GPRESSURE: 46559500 431.255 98.6491 -284.891 68.8255 470.877 -254.631 -106.974 -167.959 448.726 PRESSAVG: 46559500 3.12627 -38.9361 7.88681 -38.9361 52.5385 -10.7916 7.88681 -10.7916 39.4903 GPRESSAVG: 46559500 2.09128 -39.1284 6.45392 -39.9247 53.4386 -9.10466 9.65985 -11.7767 36.6322 TIMING: 46559500 CPU: 73007, 0.00935551/step Wall: 73007, 0.00935551/step, 8.94101 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46559500 1855.8045 10420.1135 6857.6061 96.4000 -81349.1099 642.1861 0.0000 0.0000 24627.3592 -36849.6404 312.9677 -61476.9997 -36674.1450 311.1061 419.6344 450.2861 347948.9885 31.7183 30.7207 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 609.174 103.928 -368.014 103.928 -247.556 -280.861 -368.014 -280.861 102.337 GPRESSURE: 46560000 392.206 112.733 -416.543 109.19 -220.72 -244.029 -113.135 -254.294 258.076 PRESSAVG: 46560000 14.7717 -47.0273 26.4108 -47.0273 18.868 -55.9339 26.4108 -55.9339 -5.94873 GPRESSAVG: 46560000 14.4674 -47.1287 25.5477 -48.4437 19.8425 -56.0023 24.7093 -56.201 -5.03757 TIMING: 46560000 CPU: 73011.6, 0.00936319/step Wall: 73011.6, 0.00936319/step, 8.94705 hours remaining, 3926.460938 MB of memory 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 1870.4208 10377.4440 6923.2142 85.6367 -80941.5009 313.8086 0.0000 0.0000 24354.1478 -37016.8288 309.4957 -61370.9767 -36846.8881 310.8484 154.6516 143.1872 349736.1832 9.2303 9.7574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46560000 PRESSURE: 46560500 -160.607 107.576 38.7454 107.576 71.7857 -34.9673 38.7454 -34.9673 -184.682 GPRESSURE: 46560500 -128.451 185.688 270.548 127.496 -34.0051 42.275 -8.28864 13.2673 -14.9888 PRESSAVG: 46560500 39.4331 -25.4606 8.15358 -25.4606 10.076 65.1373 8.15358 65.1373 8.89663 GPRESSAVG: 46560500 38.553 -27.4329 9.48621 -24.5657 9.07936 67.4101 6.97522 64.5377 10.0887 TIMING: 46560500 CPU: 73016.3, 0.00928525/step Wall: 73016.3, 0.00928525/step, 8.87129 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46560500 1918.8317 10430.7354 6947.5182 95.5314 -80928.0757 173.9140 0.0000 0.0000 24580.2720 -36781.2731 312.3693 -61361.5451 -36609.6346 310.9198 -91.1678 -59.1481 348703.9017 19.4686 19.2404 LDB: ============= START OF LOAD BALANCING ============== 73022.5 LDB: ============== END OF LOAD BALANCING =============== 73022.5 LDB: =============== DONE WITH MIGRATION ================ 73022.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73022.8 LDB: Largest compute 480 load 0.043228 is 13.1% of average load 0.329502 LDB: Average compute 0.011238 is 3.4% of average load 0.329502 LDB: TIME 73022.8 LOAD: AVG 0.329502 MAX 0.351302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 73022.8 LOAD: AVG 0.329502 MAX 0.351302 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 73022.8 LOAD: AVG 0.329502 MAX 0.34719 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 73022.8 LDB: =============== DONE WITH MIGRATION ================ 73022.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46561000 176.55 93.9229 -201.2 93.9229 157.647 247.668 -201.2 247.668 169.361 GPRESSURE: 46561000 345.128 192.167 -172.135 10.8217 57.6486 241.775 -185.675 237.053 204.734 PRESSAVG: 46561000 51.1277 -15.3631 26.4941 -15.3631 -2.88932 3.46339 26.4941 3.46339 20.9881 GPRESSAVG: 46561000 51.67 -14.6216 26.0019 -14.3537 -4.17391 1.96535 22.1757 3.7623 20.6832 TIMING: 46561000 CPU: 73020.9, 0.00931251/step Wall: 73020.9, 0.00931251/step, 8.89604 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46561000 1896.3702 10289.5986 6945.7966 88.2607 -81392.1017 555.2018 0.0000 0.0000 24505.5660 -37111.3078 311.4199 -61616.8737 -36925.8671 310.5980 167.8527 202.5038 348616.1568 23.0755 22.7265 PRESSURE: 46561500 -157.109 -82.9283 91.113 -82.9283 93.7384 151.832 91.113 151.832 532.83 GPRESSURE: 46561500 -13.4053 -40.1007 -23.1802 -144.644 46.6655 244.633 -131.548 85.7571 518.528 PRESSAVG: 46561500 -36.9278 7.62384 -12.8128 7.62384 57.9388 7.52252 -12.8128 7.52252 -5.91242 GPRESSAVG: 46561500 -35.2683 7.12637 -12.4323 7.78843 58.6937 7.15127 -11.482 8.05963 -6.98981 TIMING: 46561500 CPU: 73025.6, 0.00924951/step Wall: 73025.6, 0.00924951/step, 8.83456 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46561500 1911.0772 10590.9254 6909.8177 94.2794 -81206.8162 365.0909 0.0000 0.0000 24325.6801 -37009.9456 309.1339 -61335.6257 -36828.2318 311.4415 156.4864 183.9293 348586.8509 5.0329 5.4785 PRESSURE: 46562000 86.4495 101.46 425.15 101.46 327.317 132.357 425.15 132.357 -792.857 GPRESSURE: 46562000 179.731 33.81 371.757 271.208 229.516 196.053 170.648 360.378 -790.928 PRESSAVG: 46562000 6.6034 -33.0346 55.032 -33.0346 -18.6755 -21.0629 55.032 -21.0629 8.54279 GPRESSAVG: 46562000 6.95095 -30.2805 53.443 -32.6514 -17.8703 -20.692 56.3605 -20.3269 7.85121 TIMING: 46562000 CPU: 73030.2, 0.00926828/step Wall: 73030.2, 0.00926828/step, 8.8512 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46562000 1908.8881 10383.5172 6929.5149 83.2609 -81517.6699 539.4177 0.0000 0.0000 24435.6548 -37237.4162 310.5315 -61673.0709 -37050.4625 310.5094 -126.3635 -127.2270 350006.7871 -1.1764 -1.0227 PRESSURE: 46562500 -85.7694 -243.331 -239.458 -243.331 104.399 -89.8322 -239.458 -89.8322 48.2039 GPRESSURE: 46562500 91.8098 -168.185 -262.851 -401.861 95.3991 -162.534 -147.37 -69.7566 -79.1306 PRESSAVG: 46562500 -6.09084 -34.5698 7.36168 -34.5698 19.2404 -44.6815 7.36168 -44.6815 -23.6313 GPRESSAVG: 46562500 -5.68446 -35.1958 8.9993 -35.2528 18.9605 -43.01 7.85766 -47.0595 -23.5771 TIMING: 46562500 CPU: 73034.8, 0.00928136/step Wall: 73034.8, 0.00928136/step, 8.86241 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46562500 1896.1644 10410.9891 6931.6679 95.7930 -81313.4412 568.2733 0.0000 0.0000 24098.1606 -37312.3928 306.2426 -61410.5534 -37129.6003 309.1700 22.2779 36.0261 350548.6786 -3.4939 -3.4337 LDB: ============= START OF LOAD BALANCING ============== 73037.3 LDB: ============== END OF LOAD BALANCING =============== 73037.3 LDB: =============== DONE WITH MIGRATION ================ 73037.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73037.7 LDB: Largest compute 282 load 0.042320 is 12.9% of average load 0.329059 LDB: Average compute 0.011246 is 3.4% of average load 0.329059 LDB: TIME 73037.7 LOAD: AVG 0.329059 MAX 0.355255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 73037.7 LOAD: AVG 0.329059 MAX 0.355255 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 73037.7 LOAD: AVG 0.329059 MAX 0.346348 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 73037.7 LDB: =============== DONE WITH MIGRATION ================ 73037.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46563000 12.5376 9.159 24.1302 9.159 246.048 263.037 24.1302 263.037 74.0179 GPRESSURE: 46563000 122.924 104.514 -52.6522 104.619 223.324 365.83 137.421 231.993 78.9404 PRESSAVG: 46563000 4.0245 -3.34861 21.3088 -3.34861 -13.573 18.4515 21.3088 18.4515 -16.6059 GPRESSAVG: 46563000 5.62918 -2.48637 23.7699 -4.01796 -13.2543 17.8314 19.676 17.8647 -16.9351 TIMING: 46563000 CPU: 73039.5, 0.00938507/step Wall: 73039.5, 0.00938507/step, 8.96014 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46563000 1891.4255 10443.4203 6895.3473 100.7890 -81496.1220 515.9410 0.0000 0.0000 24474.3905 -37174.8084 311.0237 -61649.1989 -36998.6023 309.4778 110.8677 141.7296 349148.3962 -8.7181 -8.1867 PRESSURE: 46563500 -535.11 -126.929 207.809 -126.929 -109.835 166.142 207.809 166.142 -217.213 GPRESSURE: 46563500 -466.656 -135.445 187.384 44.1978 -35.7311 108.152 366.187 146.79 -292.176 PRESSAVG: 46563500 -61.9119 49.4167 7.58227 49.4167 43.6072 -6.19308 7.58227 -6.19308 5.44951 GPRESSAVG: 46563500 -62.7295 47.4501 7.30629 49.6796 43.4214 -4.40911 7.20806 -7.38649 6.54899 TIMING: 46563500 CPU: 73044.2, 0.00934996/step Wall: 73044.2, 0.00934996/step, 8.92531 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46563500 1876.0569 10543.3360 6844.8537 87.1166 -81461.8071 524.2048 0.0000 0.0000 24620.9122 -36965.3269 312.8858 -61586.2391 -36788.9405 310.6186 -287.3861 -264.8544 349098.3790 -4.2850 -4.2530 PRESSURE: 46564000 -598.852 136.185 -124.37 136.185 -322.103 -6.82485 -124.37 -6.82485 -638.506 GPRESSURE: 46564000 -651.487 227.582 -50.189 46.5521 -374.262 51.7848 62.0704 -168.677 -489.464 PRESSAVG: 46564000 -15.1345 30.909 31.9023 30.909 41.2252 -67.3122 31.9023 -67.3122 4.2724 GPRESSAVG: 46564000 -12.6605 30.7254 32.8559 32.5961 39.2185 -66.1743 30.6413 -67.1208 4.9174 TIMING: 46564000 CPU: 73048.9, 0.00927824/step Wall: 73048.9, 0.00927824/step, 8.85556 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46564000 1915.4655 10557.4714 6897.0665 88.8375 -81137.8934 288.2849 0.0000 0.0000 24593.4065 -36797.3609 312.5362 -61390.7674 -36617.3017 311.5221 -519.8203 -505.0710 349631.4789 10.1211 10.4918 LDB: ============= START OF LOAD BALANCING ============== 73052.2 LDB: ============== END OF LOAD BALANCING =============== 73052.2 LDB: =============== DONE WITH MIGRATION ================ 73052.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73052.6 LDB: Largest compute 454 load 0.040703 is 12.3% of average load 0.330580 LDB: Average compute 0.011261 is 3.4% of average load 0.330580 LDB: TIME 73052.6 LOAD: AVG 0.33058 MAX 0.352341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.46 MB LDB: TIME 73052.6 LOAD: AVG 0.33058 MAX 0.352341 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: TIME 73052.6 LOAD: AVG 0.33058 MAX 0.34848 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.46 MB LDB: ============== END OF LOAD BALANCING =============== 73052.6 LDB: =============== DONE WITH MIGRATION ================ 73052.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46564500 -195.215 260.071 -64.1219 260.071 -31.9173 -107.017 -64.1219 -107.017 76.8426 GPRESSURE: 46564500 -178.213 324.008 -239.863 119.591 -107.097 -20.4888 -40.2707 -208.31 214.564 PRESSAVG: 46564500 40.1034 2.86281 43.8602 2.86281 -45.4232 -50.8479 43.8602 -50.8479 -24.3067 GPRESSAVG: 46564500 38.4852 4.25204 44.1586 2.19247 -46.7704 -50.9434 46.6329 -50.8098 -23.0336 TIMING: 46564500 CPU: 73053.5, 0.00936742/step Wall: 73053.5, 0.00936742/step, 8.93938 hours remaining, 3926.460938 MB of memory in use. ENERGY: 46564500 1932.9141 10437.0657 6872.3434 87.2865 -81401.2361 570.9180 0.0000 0.0000 24524.2532 -36976.4552 311.6574 -61500.7084 -36802.7047 310.4827 -50.0967 -23.5821 349068.8154 -9.8755 -10.4396 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 -527.841 260.776 -58.676 260.776 89.9994 112.334 -58.676 112.334 -315.798 GPRESSURE: 46565000 -375.246 7.62987 -111.793 251.368 -45.5199 -19.2732 -4.0073 -7.44957 -341.062 PRESSAVG: 46565000 8.72221 13.7618 28.4685 13.7618 -16.6538 -12.0856 28.4685 -12.0856 18.9453 GPRESSAVG: 46565000 9.31409 12.8862 29.1735 15.6782 -15.3433 -11.5894 28.8581 -11.805 18.2011 TIMING: 46565000 CPU: 73058.2, 0.00935435/step Wall: 73058.2, 0.00935435/step, 8.92561 hours remaining, 3926.589844 MB of memory 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 1920.4581 10450.7762 7011.0079 99.4614 -81530.3426 590.9704 0.0000 0.0000 24353.2157 -37104.4529 309.4838 -61457.6686 -36928.7374 310.2230 -251.2132 -253.9425 349112.5432 3.6712 4.0573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46565000 PRESSURE: 46565500 156.502 314.347 179.406 314.347 95.5752 17.3172 179.406 17.3172 -429.931 GPRESSURE: 46565500 97.5416 264.979 162.027 356.254 226.664 166.972 88.9207 -87.6031 -419.067 PRESSAVG: 46565500 -11.8334 22.5766 -6.82044 22.5766 30.8685 16.6628 -6.82044 16.6628 -17.0314 GPRESSAVG: 46565500 -14.063 25.3447 -6.93606 23.2115 30.6343 17.7181 -8.59093 16.0879 -16.8212 TIMING: 46565500 CPU: 73062.9, 0.00932017/step Wall: 73062.9, 0.00932017/step, 8.8917 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46565500 1923.8298 10395.7263 6853.0742 98.8915 -81397.0260 582.6127 0.0000 0.0000 24535.4905 -37007.4008 311.8002 -61542.8914 -36821.5897 309.9015 -59.2844 -31.6205 350662.8552 0.6679 -0.0833 LDB: ============= START OF LOAD BALANCING ============== 73067.2 LDB: ============== END OF LOAD BALANCING =============== 73067.2 LDB: =============== DONE WITH MIGRATION ================ 73067.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73067.6 LDB: Largest compute 3083 load 0.045195 is 13.7% of average load 0.329365 LDB: Average compute 0.011214 is 3.4% of average load 0.329365 LDB: TIME 73067.6 LOAD: AVG 0.329365 MAX 0.354672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73067.6 LOAD: AVG 0.329365 MAX 0.354672 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73067.6 LOAD: AVG 0.329365 MAX 0.347246 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73067.6 LDB: =============== DONE WITH MIGRATION ================ 73067.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46566000 -29.8164 121.683 -54.4551 121.683 3.01673 203.937 -54.4551 203.937 378.537 GPRESSURE: 46566000 7.88421 189.419 -79.8454 284.113 7.90661 106.886 -132.18 195.439 427.486 PRESSAVG: 46566000 3.58737 18.5706 21.0541 18.5706 -50.2795 -13.092 21.0541 -13.092 -7.63473 GPRESSAVG: 46566000 4.07132 18.0976 21.4132 18.6258 -52.2645 -14.9486 20.7826 -11.6472 -6.62416 TIMING: 46566000 CPU: 73067.5, 0.00933691/step Wall: 73067.5, 0.00933691/step, 8.90638 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46566000 1873.6290 10388.5296 6877.2610 86.5127 -81337.7376 512.2455 0.0000 0.0000 24468.1851 -37131.3747 310.9449 -61599.5598 -36947.8778 310.1821 117.2457 147.7589 349393.4193 -18.1089 -18.2725 PRESSURE: 46566500 -253.641 -179.457 57.4901 -179.457 66.6083 184.603 57.4901 184.603 330.852 GPRESSURE: 46566500 -297.464 -98.5732 -26.3867 -395.132 172.511 186.404 73.7229 127.408 349.687 PRESSAVG: 46566500 -32.7743 28.5166 35.9676 28.5166 41.9647 35.3981 35.9676 35.3981 21.5224 GPRESSAVG: 46566500 -33.3887 28.7779 34.4218 27.0818 43.1038 36.0719 38.135 32.2589 19.5612 TIMING: 46566500 CPU: 73072.2, 0.00935364/step Wall: 73072.2, 0.00935364/step, 8.92104 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46566500 1921.1377 10490.8491 6876.5619 83.0397 -81101.0713 412.4725 0.0000 0.0000 24448.8244 -36868.1860 310.6988 -61317.0104 -36692.3186 310.1914 47.9398 74.9112 349065.3331 10.2376 9.7588 PRESSURE: 46567000 -481.544 153.475 405.078 153.475 -304.188 90.2902 405.078 90.2902 176.7 GPRESSURE: 46567000 -397.727 70.9153 306.345 193.698 -326.008 -2.04999 416.511 105.818 238.951 PRESSAVG: 46567000 -59.7339 30.3426 57.9469 30.3426 29.4601 2.65259 57.9469 2.65259 6.69989 GPRESSAVG: 46567000 -58.726 32.6571 57.5827 30.6338 29.3548 1.46939 57.144 3.2051 5.22221 TIMING: 46567000 CPU: 73076.9, 0.00927529/step Wall: 73076.9, 0.00927529/step, 8.84502 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46567000 1935.3508 10470.4434 6927.4461 86.5402 -81166.2490 455.3313 0.0000 0.0000 24258.7492 -37032.3880 308.2833 -61291.1372 -36857.0368 310.8181 -203.0105 -161.5945 349403.5258 -7.8579 -8.0496 LDB: ============= START OF LOAD BALANCING ============== 73082.1 LDB: ============== END OF LOAD BALANCING =============== 73082.1 LDB: =============== DONE WITH MIGRATION ================ 73082.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73082.5 LDB: Largest compute 3084 load 0.041928 is 12.8% of average load 0.328748 LDB: Average compute 0.011239 is 3.4% of average load 0.328748 LDB: TIME 73082.5 LOAD: AVG 0.328748 MAX 0.37059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73082.5 LOAD: AVG 0.328748 MAX 0.37059 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73082.5 LOAD: AVG 0.328748 MAX 0.346613 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73082.5 LDB: =============== DONE WITH MIGRATION ================ 73082.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46567500 -270.327 82.5649 326.657 82.5649 -192.645 183.653 326.657 183.653 -109.712 GPRESSURE: 46567500 -240.64 188.315 358.279 152.251 -88.3963 175.563 223.442 98.3705 -179.799 PRESSAVG: 46567500 3.21192 85.757 67.4104 85.757 11.6966 -73.5284 67.4104 -73.5284 -1.15019 GPRESSAVG: 46567500 4.87867 84.2016 65.3228 87.0048 11.5746 -72.7523 67.6699 -74.9173 -0.368912 TIMING: 46567500 CPU: 73081.5, 0.00934336/step Wall: 73081.5, 0.00934336/step, 8.90864 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46567500 1869.7496 10456.6312 6899.6219 91.5768 -81526.7429 728.1011 0.0000 0.0000 24503.9691 -36977.0932 311.3996 -61481.0623 -36807.2212 310.2542 -190.8943 -169.6118 350184.7938 4.5861 5.3614 PRESSURE: 46568000 118.924 -166.413 280.827 -166.413 -222.934 8.8837 280.827 8.8837 -52.3424 GPRESSURE: 46568000 139.416 -80.1911 355.978 -339.273 -145.38 -32.1269 112.91 154.384 -163.637 PRESSAVG: 46568000 -11.2283 9.60055 -12.3042 9.60055 -48.4796 -17.9016 -12.3042 -17.9016 -28.432 GPRESSAVG: 46568000 -11.627 10.173 -12.2039 8.47507 -46.8779 -17.4898 -13.9768 -18.8266 -28.7646 TIMING: 46568000 CPU: 73086.2, 0.00933454/step Wall: 73086.2, 0.00933454/step, 8.89893 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46568000 1903.1694 10571.1442 6810.4267 96.2061 -81252.6165 524.8253 0.0000 0.0000 24479.2323 -36867.6126 311.0853 -61346.8449 -36694.6193 310.8607 -52.1175 -56.5336 350171.0426 -29.3799 -29.0898 PRESSURE: 46568500 -39.0115 65.2166 92.9045 65.2166 -206.839 -265.441 92.9045 -265.441 683.703 GPRESSURE: 46568500 57.2399 44.0273 84.569 -15.383 -126.731 -120.381 67.7556 21.519 613.514 PRESSAVG: 46568500 17.3546 -4.25161 -15.6971 -4.25161 35.7933 -20.1574 -15.6971 -20.1574 5.75314 GPRESSAVG: 46568500 17.8517 -2.88493 -17.4917 -5.44093 35.9193 -19.3139 -14.4202 -20.2518 6.84744 TIMING: 46568500 CPU: 73090.9, 0.00933894/step Wall: 73090.9, 0.00933894/step, 8.90183 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46568500 1878.4542 10593.7811 6856.5506 86.2602 -81850.5690 806.8907 0.0000 0.0000 24418.7197 -37209.9125 310.3163 -61628.6323 -37037.5879 311.1757 145.9510 181.3407 349408.7406 19.6337 20.2061 LDB: ============= START OF LOAD BALANCING ============== 73097.1 LDB: ============== END OF LOAD BALANCING =============== 73097.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73097.1 LDB: ============= START OF LOAD BALANCING ============== 73097.5 LDB: Largest compute 732 load 0.041578 is 12.7% of average load 0.327804 LDB: Average compute 0.011235 is 3.4% of average load 0.327804 LDB: TIME 73097.5 LOAD: AVG 0.327804 MAX 0.369677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73097.5 LOAD: AVG 0.327804 MAX 0.369677 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73097.5 LOAD: AVG 0.327804 MAX 0.345371 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73097.5 LDB: =============== DONE WITH MIGRATION ================ 73097.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46569000 -85.2176 262.708 233.534 262.708 271.997 0.562375 233.534 0.562375 382.879 GPRESSURE: 46569000 -68.3124 175.076 183.047 247.329 264.669 1.01466 60.8704 15.8791 446.836 PRESSAVG: 46569000 24.5062 89.059 1.7133 89.059 8.59842 -9.60857 1.7133 -9.60857 -3.39075 GPRESSAVG: 46569000 22.4175 90.7153 1.87094 87.1816 7.53967 -11.262 -0.0978186 -8.85866 -1.7874 TIMING: 46569000 CPU: 73095.6, 0.00939648/step Wall: 73095.6, 0.00939648/step, 8.95537 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46569000 1889.8999 10494.9031 6902.8450 86.7997 -81889.4800 898.7561 0.0000 0.0000 24406.9686 -37209.3075 310.1669 -61616.2761 -37042.0884 310.2113 189.8860 214.3977 349079.0102 9.9046 9.3899 PRESSURE: 46569500 533.558 -217.345 -126.185 -217.345 -370.157 -50.6683 -126.185 -50.6683 322.299 GPRESSURE: 46569500 502.706 -148.735 -2.06015 -151.627 -263.491 39.757 -166.238 27.5262 341.694 PRESSAVG: 46569500 -24.072 42.3793 18.9315 42.3793 -4.10953 -42.4274 18.9315 -42.4274 30.5508 GPRESSAVG: 46569500 -23.9089 42.3164 19.8974 40.6096 -4.30402 -41.0799 19.7228 -42.9532 31.7143 TIMING: 46569500 CPU: 73100.2, 0.0092411/step Wall: 73100.2, 0.0092411/step, 8.806 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46569500 1906.4114 10396.0829 6905.1390 93.8658 -81437.1704 609.3639 0.0000 0.0000 24081.6018 -37444.7056 306.0321 -61526.3074 -37277.2933 309.3011 161.8997 193.6365 350550.9834 0.7897 1.1671 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 17.6103 -127.276 50.7253 -127.276 -226.525 -243.17 50.7253 -243.17 -197.526 GPRESSURE: 46570000 -145.799 -90.8246 57.0086 -55.177 -12.7495 -296.589 -157.622 -340.988 -175.316 PRESSAVG: 46570000 36.4459 69.9691 41.8048 69.9691 -24.3603 -5.26033 41.8048 -5.26033 -1.80589 GPRESSAVG: 46570000 35.1215 71.22 40.5404 69.2373 -24.8697 -4.06755 40.0586 -5.82163 -2.29261 TIMING: 46570000 CPU: 73104.9, 0.00936484/step Wall: 73104.9, 0.00936484/step, 8.92261 hours remaining, 3926.589844 MB of memory 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 1863.6760 10530.5266 6874.8967 88.3479 -81588.2816 498.7626 0.0000 0.0000 24421.4192 -37310.6525 310.3506 -61732.0717 -37128.8786 308.9579 -135.4802 -111.2882 347445.2850 3.4266 2.6531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46570000 PRESSURE: 46570500 -122.94 85.8151 -228.227 85.8151 53.5186 -150.364 -228.227 -150.364 104.22 GPRESSURE: 46570500 -123.893 238.394 -180.672 77.954 161.637 -146.386 -96.902 8.75291 78.8683 PRESSAVG: 46570500 -5.91058 51.2905 8.17361 51.2905 -28.1354 -22.1706 8.17361 -22.1706 -15.4739 GPRESSAVG: 46570500 -4.1077 50.1466 7.49211 51.0543 -28.2935 -21.2031 6.70455 -22.3928 -16.8705 TIMING: 46570500 CPU: 73109.5, 0.00925856/step Wall: 73109.5, 0.00925856/step, 8.82006 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46570500 1884.3644 10518.5363 6868.0715 88.2062 -81672.1005 697.3579 0.0000 0.0000 24342.0287 -37273.5354 309.3417 -61615.5641 -37100.6986 309.3735 11.5996 38.8709 348199.8788 -16.5067 -16.4239 LDB: ============= START OF LOAD BALANCING ============== 73112 LDB: ============== END OF LOAD BALANCING =============== 73112 LDB: =============== DONE WITH MIGRATION ================ 73112 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73112.3 LDB: Largest compute 282 load 0.040798 is 12.4% of average load 0.329997 LDB: Average compute 0.011262 is 3.4% of average load 0.329997 LDB: TIME 73112.3 LOAD: AVG 0.329997 MAX 0.364926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73112.3 LOAD: AVG 0.329997 MAX 0.364926 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73112.3 LOAD: AVG 0.329997 MAX 0.346833 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73112.3 LDB: =============== DONE WITH MIGRATION ================ 73112.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46571000 -242.413 113.233 152.887 113.233 -177.734 1.03694 152.887 1.03694 -308.761 GPRESSURE: 46571000 -190.236 176.995 116.621 119.735 -115.174 -74.065 259.209 -14.7767 -388.213 PRESSAVG: 46571000 -75.6769 43.1527 46.4661 43.1527 109.628 -7.67894 46.4661 -7.67894 14.3529 GPRESSAVG: 46571000 -75.0942 42.7981 46.398 42.5616 109.501 -8.88673 47.8668 -7.85844 15.9391 TIMING: 46571000 CPU: 73114.1, 0.00930146/step Wall: 73114.1, 0.00930146/step, 8.85964 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46571000 1898.6445 10407.7221 6935.4567 83.7605 -81486.0592 450.0353 0.0000 0.0000 24413.9518 -37296.4882 310.2557 -61710.4400 -37112.7488 309.9932 -242.9694 -231.2077 347788.7740 16.1013 16.7818 PRESSURE: 46571500 -258.624 201.37 -227.868 201.37 544.66 7.02324 -227.868 7.02324 224.668 GPRESSURE: 46571500 -284.499 162.497 -384.497 53.9965 436.66 -193.205 -49.2457 49.8761 344.107 PRESSAVG: 46571500 -21.9884 43.8837 38.8915 43.8837 -0.200178 -23.98 38.8915 -23.98 -12.6271 GPRESSAVG: 46571500 -20.6177 43.3304 39.9407 43.0797 0.555303 -24.4457 39.3356 -25.1887 -14.5722 TIMING: 46571500 CPU: 73118.8, 0.00930469/step Wall: 73118.8, 0.00930468/step, 8.86142 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46571500 1849.2388 10447.0339 6917.8118 96.8888 -81331.5534 437.4873 0.0000 0.0000 24144.6347 -37438.4581 306.8332 -61583.0928 -37264.0655 309.1015 170.2349 165.4228 348099.5598 -11.6052 -11.5449 PRESSURE: 46572000 -305.86 172.141 -152.067 172.141 -43.6065 53.5519 -152.067 53.5519 -559.061 GPRESSURE: 46572000 -345.384 11.0222 -191.326 89.4697 -56.4426 104.753 55.4734 157.911 -480.493 PRESSAVG: 46572000 -31.8875 50.5189 5.90006 50.5189 90.3577 -17.3464 5.90006 -17.3464 35.6656 GPRESSAVG: 46572000 -31.8462 50.4545 4.25249 48.4351 87.425 -16.9643 6.22017 -18.4557 35.9138 TIMING: 46572000 CPU: 73123.5, 0.00932936/step Wall: 73123.5, 0.00932937/step, 8.88363 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46572000 1885.8424 10485.9381 6905.4088 86.7269 -81492.0247 514.6680 0.0000 0.0000 24075.3252 -37538.1154 305.9524 -61613.4406 -37368.2837 308.1708 -302.8426 -294.1066 349530.7055 31.3786 30.4975 LDB: ============= START OF LOAD BALANCING ============== 73126.9 LDB: ============== END OF LOAD BALANCING =============== 73126.9 LDB: =============== DONE WITH MIGRATION ================ 73126.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73127.2 LDB: Largest compute 282 load 0.045980 is 13.9% of average load 0.330719 LDB: Average compute 0.011276 is 3.4% of average load 0.330719 LDB: TIME 73127.2 LOAD: AVG 0.330719 MAX 0.353451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73127.2 LOAD: AVG 0.330719 MAX 0.353451 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73127.2 LOAD: AVG 0.330719 MAX 0.347716 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73127.2 LDB: =============== DONE WITH MIGRATION ================ 73127.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46572500 190.487 31.2412 -293.011 31.2412 121.61 335.624 -293.011 335.624 185.667 GPRESSURE: 46572500 240.398 -3.68827 -309.005 -34.3279 64.5712 194.508 -287.188 296.099 214.852 PRESSAVG: 46572500 -35.0384 81.5218 28.8713 81.5218 30.6794 16.8777 28.8713 16.8777 4.67018 GPRESSAVG: 46572500 -38.4539 80.011 30.1563 82.898 30.2844 16.4102 29.402 18.0909 5.2054 TIMING: 46572500 CPU: 73128.1, 0.00928875/step Wall: 73128.1, 0.00928875/step, 8.84367 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46572500 1888.6749 10409.1066 6899.2572 90.3119 -81776.0230 687.7834 0.0000 0.0000 24455.4425 -37345.4466 310.7829 -61800.8891 -37156.1534 308.1241 165.9216 173.2740 349467.9692 0.1037 -0.9881 PRESSURE: 46573000 -237.704 16.7558 -125.61 16.7558 27.5843 -478.065 -125.61 -478.065 -331.383 GPRESSURE: 46573000 -92.6411 17.5922 -214.845 71.2799 -21.3369 -491.036 -60.0847 -348.297 -388.677 PRESSAVG: 46573000 34.1759 52.7148 29.6564 52.7148 19.354 -44.7026 29.6564 -44.7026 23.3215 GPRESSAVG: 46573000 36.118 51.2176 29.1452 53.6368 19.0736 -44.1767 29.4714 -43.7701 22.5483 TIMING: 46573000 CPU: 73132.8, 0.00929105/step Wall: 73132.8, 0.00929105/step, 8.84456 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46573000 1914.2805 10395.1963 6917.8811 85.1908 -81461.3210 514.0749 0.0000 0.0000 24396.9763 -37237.7211 310.0399 -61634.6973 -37055.8399 309.3646 -180.5010 -167.5516 349555.0393 25.6172 25.9133 PRESSURE: 46573500 -10.4247 -51.9868 -236.747 -51.9868 419.767 -189.197 -236.747 -189.197 458.998 GPRESSURE: 46573500 79.3202 36.4309 -320.7 -191.05 392.235 -92.8101 0.201305 2.1209 394.847 PRESSAVG: 46573500 -1.89864 70.3662 16.9597 70.3662 -74.2179 46.3686 16.9597 46.3686 -31.604 GPRESSAVG: 46573500 -3.82643 72.4383 15.5456 69.9816 -73.1489 49.198 17.3736 45.488 -31.0548 TIMING: 46573500 CPU: 73137.4, 0.00932022/step Wall: 73137.4, 0.00932023/step, 8.87104 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46573500 1883.7397 10357.3816 6894.3408 82.3611 -81460.2429 743.8582 0.0000 0.0000 24208.3677 -37290.1938 307.6431 -61498.5616 -37112.9192 309.3780 289.4468 288.8008 350580.2874 -35.9069 -36.0101 LDB: ============= START OF LOAD BALANCING ============== 73141.7 LDB: ============== END OF LOAD BALANCING =============== 73141.7 LDB: =============== DONE WITH MIGRATION ================ 73141.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73142.1 LDB: Largest compute 798 load 0.043391 is 13.2% of average load 0.328945 LDB: Average compute 0.011223 is 3.4% of average load 0.328945 LDB: TIME 73142.1 LOAD: AVG 0.328945 MAX 0.349104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73142.1 LOAD: AVG 0.328945 MAX 0.349104 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73142.1 LOAD: AVG 0.328945 MAX 0.346467 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73142.1 LDB: =============== DONE WITH MIGRATION ================ 73142.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46574000 626.631 -204.111 -91.9122 -204.111 109.434 -35.7211 -91.9122 -35.7211 22.5817 GPRESSURE: 46574000 643.967 -133 -255.633 -126.413 162.05 -1.32537 -1.94742 30.0911 32.6738 PRESSAVG: 46574000 10.6288 73.9743 5.45469 73.9743 -40.4388 -13.6976 5.45469 -13.6976 -0.93794 GPRESSAVG: 46574000 11.6422 73.3888 6.67017 73.2557 -39.7558 -14.2774 4.29036 -12.3598 -0.318111 TIMING: 46574000 CPU: 73142.1, 0.00928414/step Wall: 73142.1, 0.00928414/step, 8.8354 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46574000 1876.7578 10324.4228 6949.7698 93.9402 -81582.7166 659.3104 0.0000 0.0000 24460.8402 -37217.6754 310.8515 -61678.5156 -37041.8105 309.0644 252.8825 279.5637 349616.5269 -10.2493 -9.4772 PRESSURE: 46574500 -111.55 -36.2735 14.6152 -36.2735 355.118 122.893 14.6152 122.893 345.815 GPRESSURE: 46574500 -38.6555 -56.9043 -27.534 -92.6444 298.918 147.203 -66.6839 16.5666 279.508 PRESSAVG: 46574500 42.7513 45.2186 1.89429 45.2186 -36.6157 17.1424 1.89429 17.1424 -50.1401 GPRESSAVG: 46574500 45.25 45.3766 1.38479 44.5604 -37.1689 17.1569 -0.0281115 15.8691 -49.415 TIMING: 46574500 CPU: 73146.7, 0.00934747/step Wall: 73146.7, 0.00934747/step, 8.89437 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46574500 1880.8477 10532.2805 6916.2767 78.5061 -81350.1885 633.2151 0.0000 0.0000 24441.9075 -36867.1549 310.6109 -61309.0624 -36683.8404 310.7287 196.4608 179.9237 349728.1923 -14.6682 -13.7780 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 -174.201 164.69 317.132 164.69 53.5084 -222.455 317.132 -222.455 -560.839 GPRESSURE: 46575000 -75.328 248.15 373.787 102.938 113.643 -110.436 70.7292 -266.599 -620.169 PRESSAVG: 46575000 -13.6304 -3.87129 -76.6791 -3.87129 12.5426 33.0408 -76.6791 33.0408 -27.0208 GPRESSAVG: 46575000 -15.8466 -4.40967 -75.6075 -2.46927 12.9701 35.1241 -77.9117 33.7759 -27.1343 TIMING: 46575000 CPU: 73151.4, 0.00935337/step Wall: 73151.4, 0.00935337/step, 8.89869 hours remaining, 3926.589844 MB of memory 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 1886.3500 10528.1291 6992.1445 90.1297 -81174.9570 466.1424 0.0000 0.0000 24391.9964 -36820.0649 309.9767 -61212.0613 -36645.6528 311.2868 -227.1772 -193.9515 349307.2531 -9.3695 -10.0036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46575000 LDB: ============= START OF LOAD BALANCING ============== 73156.6 LDB: ============== END OF LOAD BALANCING =============== 73156.6 LDB: =============== DONE WITH MIGRATION ================ 73156.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73157 LDB: Largest compute 282 load 0.043775 is 13.3% of average load 0.328017 LDB: Average compute 0.011264 is 3.4% of average load 0.328017 LDB: TIME 73157 LOAD: AVG 0.328017 MAX 0.355042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73157 LOAD: AVG 0.328017 MAX 0.355042 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73157 LOAD: AVG 0.328017 MAX 0.345418 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73157 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73157 PRESSURE: 46575500 -373.757 -117.653 11.3295 -117.653 -84.5485 142.203 11.3295 142.203 274.706 GPRESSURE: 46575500 -278.794 -296.859 -101.256 -93.4754 -161.852 134.653 -108.855 3.45605 329.752 PRESSAVG: 46575500 33.967 20.5402 -30.5802 20.5402 -57.4919 -21.2681 -30.5802 -21.2681 -12.8878 GPRESSAVG: 46575500 34.6635 19.7715 -29.3851 19.9978 -58.2278 -20.2148 -30.9091 -21.7022 -12.2929 TIMING: 46575500 CPU: 73156, 0.0092873/step Wall: 73156, 0.0092873/step, 8.83454 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46575500 1937.1735 10519.8511 6910.8431 85.6206 -81588.4010 744.0344 0.0000 0.0000 24483.3526 -36907.5257 311.1376 -61390.8782 -36723.4101 311.5774 -61.1997 -36.9645 349455.8297 -12.1376 -11.9524 PRESSURE: 46576000 119.894 -64.94 -240.815 -64.94 142.441 -40.8445 -240.815 -40.8445 -383.113 GPRESSURE: 46576000 36.421 -187.674 -357.841 28.084 178.504 -33.7242 -288.366 -151.486 -246.505 PRESSAVG: 46576000 36.0113 -29.8004 -24.9991 -29.8004 -44.2523 12.8221 -24.9991 12.8221 0.898565 GPRESSAVG: 46576000 36.5868 -28.314 -26.0757 -30.7649 -45.8346 12.3831 -25.3829 15.1975 3.11688 TIMING: 46576000 CPU: 73160.7, 0.00921712/step Wall: 73160.7, 0.00921712/step, 8.7665 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46576000 1919.7287 10460.2271 6917.0355 91.8637 -81493.2064 672.2535 0.0000 0.0000 24452.5144 -36979.5835 310.7457 -61432.0979 -36803.9982 311.1731 -40.2596 -10.5267 349572.2702 -2.4475 -2.0437 PRESSURE: 46576500 -552.63 -79.4922 -113.37 -79.4922 -664.909 122.441 -113.37 122.441 144.098 GPRESSURE: 46576500 -557.055 -141.901 -133.571 -177.507 -745.717 -160.795 71.8148 156.959 267.534 PRESSAVG: 46576500 84.6461 -57.7736 -73.8464 -57.7736 -51.5698 46.7969 -73.8464 46.7969 20.607 GPRESSAVG: 46576500 84.433 -59.0615 -72.1154 -59.1877 -51.9875 47.4342 -73.2896 48.631 20.1066 TIMING: 46576500 CPU: 73165.3, 0.00922849/step Wall: 73165.3, 0.00922849/step, 8.77603 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46576500 1930.0154 10493.1034 6877.2463 95.9578 -81246.3612 303.0475 0.0000 0.0000 24379.0973 -37167.8936 309.8127 -61546.9909 -36999.8767 309.5722 -357.8137 -345.0794 350039.2561 17.8944 17.5174 LDB: ============= START OF LOAD BALANCING ============== 73171.4 LDB: ============== END OF LOAD BALANCING =============== 73171.4 LDB: =============== DONE WITH MIGRATION ================ 73171.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73171.8 LDB: Largest compute 454 load 0.044295 is 13.4% of average load 0.330053 LDB: Average compute 0.011249 is 3.4% of average load 0.330053 LDB: TIME 73171.8 LOAD: AVG 0.330053 MAX 0.355468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73171.8 LOAD: AVG 0.330053 MAX 0.355468 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73171.8 LOAD: AVG 0.330053 MAX 0.347618 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73171.8 LDB: =============== DONE WITH MIGRATION ================ 73171.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46577000 -456.707 -35.6912 -310.134 -35.6912 248.016 -191.795 -310.134 -191.795 17.6616 GPRESSURE: 46577000 -346.44 -106.223 -85.9728 -34.3397 206.025 -163.045 -367.535 -257.48 -60.057 PRESSAVG: 46577000 -3.2506 -14.781 -55.2967 -14.781 -40.1979 -67.3512 -55.2967 -67.3512 0.422219 GPRESSAVG: 46577000 -3.46289 -17.5456 -54.4759 -14.3978 -40.7454 -66.6458 -52.9127 -70.2384 -0.49916 TIMING: 46577000 CPU: 73169.9, 0.00924398/step Wall: 73169.9, 0.00924398/step, 8.78948 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46577000 1866.0648 10415.3461 6968.5155 86.0335 -81302.1452 502.7476 0.0000 0.0000 24434.2271 -37029.2105 310.5133 -61463.4376 -36838.2488 309.6169 -63.6764 -66.8240 349995.7008 -14.3421 -14.9025 PRESSURE: 46577500 -187.057 91.0847 -162.088 91.0847 295.033 43.183 -162.088 43.183 -473.736 GPRESSURE: 46577500 -147.487 8.0298 -187.24 -41.1433 310.381 45.4264 40.5345 37.2344 -421.893 PRESSAVG: 46577500 -30.381 -6.84115 -79.5551 -6.84115 39.94 -69.0127 -79.5551 -69.0127 27.6031 GPRESSAVG: 46577500 -31.752 -7.95718 -78.5066 -5.98003 39.3093 -71.0628 -82.68 -68.9127 28.1544 TIMING: 46577500 CPU: 73174.5, 0.0092563/step Wall: 73174.5, 0.0092563/step, 8.79991 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46577500 1942.8481 10439.1697 6885.7349 93.4768 -81362.8437 391.4233 0.0000 0.0000 24297.9692 -37312.2215 308.7818 -61610.1908 -37131.6829 310.2118 -121.9199 -86.3329 348011.1752 12.3874 11.9039 PRESSURE: 46578000 -608.347 272.048 -149.471 272.048 -129.938 -4.29977 -149.471 -4.29977 -855.665 GPRESSURE: 46578000 -664.034 264.231 14.2087 445.35 -75.2838 -79.0135 -226.712 67.2185 -849.24 PRESSAVG: 46578000 46.5407 -11.5508 -55.162 -11.5508 -20.7724 -10.0934 -55.162 -10.0934 -19.8789 GPRESSAVG: 46578000 45.863 -8.68519 -54.1859 -13.1867 -21.5559 -11.1104 -54.0153 -8.78991 -18.0557 TIMING: 46578000 CPU: 73179.2, 0.00927817/step Wall: 73179.2, 0.00927817/step, 8.81942 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46578000 1896.2415 10363.7922 6937.7874 91.6179 -81155.5454 146.3959 0.0000 0.0000 24171.6257 -37548.0848 307.1762 -61719.7105 -37360.6085 308.9310 -531.3168 -529.5192 349420.0173 1.9631 2.0838 PRESSURE: 46578500 -110.795 -185.761 229.233 -185.761 148.411 156.679 229.233 156.679 -47.4175 GPRESSURE: 46578500 -85.4957 -143.554 243.852 -248.788 223.011 95.0284 -38.264 -10.8233 -165.664 PRESSAVG: 46578500 30.6559 -32.165 -44.0462 -32.165 -45.9523 -12.7057 -44.0462 -12.7057 37.1084 GPRESSAVG: 46578500 32.2014 -31.5804 -41.5834 -31.2069 -45.8846 -13.6974 -44.7326 -15.2169 35.1368 TIMING: 46578500 CPU: 73183.8, 0.0092948/step Wall: 73183.8, 0.0092948/step, 8.83393 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46578500 1910.4470 10459.4070 6840.7313 78.9091 -81454.4127 510.1191 0.0000 0.0000 24370.4212 -37284.3780 309.7025 -61654.7992 -37097.7769 308.9454 -3.2672 -9.3830 350129.9486 7.2707 7.1512 LDB: ============= START OF LOAD BALANCING ============== 73186.3 LDB: ============== END OF LOAD BALANCING =============== 73186.3 LDB: =============== DONE WITH MIGRATION ================ 73186.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73186.6 LDB: Largest compute 454 load 0.043778 is 13.3% of average load 0.328771 LDB: Average compute 0.011219 is 3.4% of average load 0.328771 LDB: TIME 73186.6 LOAD: AVG 0.328771 MAX 0.353172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73186.6 LOAD: AVG 0.328771 MAX 0.353172 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73186.6 LOAD: AVG 0.328771 MAX 0.346216 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73186.7 LDB: =============== DONE WITH MIGRATION ================ 73186.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46579000 280.219 -241.253 -107.603 -241.253 295.675 23.9695 -107.603 23.9695 251.542 GPRESSURE: 46579000 209.419 -111.79 0.798482 -226.146 388.85 40.0758 -196.66 196.61 236.435 PRESSAVG: 46579000 31.8916 -13.955 -10.0127 -13.955 -7.50846 -32.0829 -10.0127 -32.0829 20.6601 GPRESSAVG: 46579000 32.3904 -14.2861 -10.0756 -15.6753 -9.82138 -32.5522 -10.1651 -30.0256 19.8812 TIMING: 46579000 CPU: 73188.5, 0.0092892/step Wall: 73188.5, 0.0092892/step, 8.82732 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46579000 1898.9619 10454.2610 6886.3629 84.2565 -81531.7299 685.5186 0.0000 0.0000 24434.6885 -37087.6804 310.5192 -61522.3689 -36924.0786 309.5331 275.8122 278.2349 350417.1848 15.0144 14.1501 PRESSURE: 46579500 197.41 -171.645 -196.466 -171.645 647.19 91.6481 -196.466 91.6481 84.8207 GPRESSURE: 46579500 220.336 -156.363 -154.062 -43.7363 549.228 62.7357 -187.222 193.524 193.905 PRESSAVG: 46579500 -8.93878 -36.406 -49.8044 -36.406 -35.0522 17.8897 -49.8044 17.8897 8.77318 GPRESSAVG: 46579500 -6.11395 -36.2707 -48.6117 -36.5188 -34.3093 17.0786 -48.7262 16.7481 9.18425 TIMING: 46579500 CPU: 73193, 0.00919243/step Wall: 73193, 0.00919243/step, 8.73409 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46579500 1902.7902 10547.7266 6904.0156 103.2474 -81766.7024 694.7463 0.0000 0.0000 24541.3193 -37072.8569 311.8743 -61614.1762 -36891.9248 310.7612 309.8070 321.1562 349087.7232 -11.7393 -10.4130 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 388.394 -69.7742 -74.2497 -69.7742 640.09 -240.794 -74.2497 -240.794 -282.517 GPRESSURE: 46580000 343.174 -95.7038 -74.6164 -139.535 674.533 -236.273 -92.4021 -198.54 -258.666 PRESSAVG: 46580000 -12.6725 -43.1695 -30.1972 -43.1695 -7.37412 17.3789 -30.1972 17.3789 -19.0515 GPRESSAVG: 46580000 -11.5108 -45.4129 -30.2235 -43.1782 -5.68187 19.4494 -32.8064 18.4477 -21.1477 TIMING: 46580000 CPU: 73197.7, 0.00921846/step Wall: 73197.7, 0.00921846/step, 8.75754 hours remaining, 3926.589844 MB of memory 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 1934.7825 10562.9190 6899.4937 88.2476 -81605.1392 634.5056 0.0000 0.0000 24448.4774 -37036.7134 310.6944 -61485.1908 -36856.3093 310.9582 248.6556 253.0136 349643.3248 -13.0327 -12.7801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46580000 LDB: ============= START OF LOAD BALANCING ============== 73201 LDB: ============== END OF LOAD BALANCING =============== 73201 LDB: =============== DONE WITH MIGRATION ================ 73201 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73201.4 LDB: Largest compute 798 load 0.043993 is 13.4% of average load 0.329069 LDB: Average compute 0.011249 is 3.4% of average load 0.329069 LDB: TIME 73201.4 LOAD: AVG 0.329069 MAX 0.350812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73201.4 LOAD: AVG 0.329069 MAX 0.350812 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73201.4 LOAD: AVG 0.329069 MAX 0.346799 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73201.4 LDB: =============== DONE WITH MIGRATION ================ 73201.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46580500 -160.91 -214.804 -419.237 -214.804 74.5198 -331.86 -419.237 -331.86 16.6556 GPRESSURE: 46580500 -87.9683 -281.198 -256.909 -163.506 40.3808 -281.654 -365.551 -272.308 54.3985 PRESSAVG: 46580500 20.6871 30.862 -66.6155 30.862 -4.59148 -36.8715 -66.6155 -36.8715 2.48206 GPRESSAVG: 46580500 19.2119 32.9822 -66.573 33.2037 -3.98958 -36.052 -63.668 -38.6262 2.04028 TIMING: 46580500 CPU: 73202.3, 0.00919253/step Wall: 73202.3, 0.00919253/step, 8.73163 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46580500 1884.8049 10509.3001 6957.3866 80.7622 -81398.0009 559.8605 0.0000 0.0000 24545.4265 -36860.4602 311.9265 -61405.8867 -36667.3026 311.9460 -23.2449 2.2703 350564.1709 6.1926 5.7542 PRESSURE: 46581000 517.26 -72.7932 -51.5376 -72.7932 168.147 -213.906 -51.5376 -213.906 81.5299 GPRESSURE: 46581000 422.825 -39.4757 -229.653 -128.2 267.205 -263.146 33.5336 -236.522 88.9261 PRESSAVG: 46581000 16.1041 7.99487 -16.9741 7.99487 40.6212 -19.3817 -16.9741 -19.3817 -10.7093 GPRESSAVG: 46581000 15.1314 7.19614 -15.2056 6.70322 41.1991 -21.3482 -18.4491 -16.7939 -10.0884 TIMING: 46581000 CPU: 73206.9, 0.00931143/step Wall: 73206.9, 0.00931143/step, 8.84327 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46581000 1936.0350 10431.3220 6922.9734 84.4932 -81338.6731 615.5184 0.0000 0.0000 24509.7306 -36838.6005 311.4728 -61348.3311 -36651.7870 312.1729 255.6459 259.6522 349137.9998 15.3387 15.4140 PRESSURE: 46581500 -510.452 -270.48 -49.232 -270.48 372.077 125.355 -49.232 125.355 116.147 GPRESSURE: 46581500 -399.52 -333.428 -234.689 -275.632 346.675 152.688 78.3335 104.441 129.295 PRESSAVG: 46581500 -64.0385 -65.6372 9.3475 -65.6372 24.9243 18.327 9.3475 18.327 24.1382 GPRESSAVG: 46581500 -64.6442 -66.404 8.521 -65.7706 25.8947 19.4187 7.66914 17.7343 23.0364 TIMING: 46581500 CPU: 73211.5, 0.00926643/step Wall: 73211.5, 0.00926643/step, 8.79925 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46581500 1913.1699 10606.9417 6869.3033 89.1039 -81186.5091 573.8687 0.0000 0.0000 24383.9813 -36750.1404 309.8748 -61134.1216 -36578.3180 311.2284 -7.4090 25.4830 350792.1080 -4.9920 -5.2377 LDB: ============= START OF LOAD BALANCING ============== 73215.8 LDB: ============== END OF LOAD BALANCING =============== 73215.8 LDB: =============== DONE WITH MIGRATION ================ 73215.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73216.2 LDB: Largest compute 3084 load 0.047694 is 14.5% of average load 0.328917 LDB: Average compute 0.011244 is 3.4% of average load 0.328917 LDB: TIME 73216.2 LOAD: AVG 0.328917 MAX 0.361988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73216.2 LOAD: AVG 0.328917 MAX 0.361988 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73216.2 LOAD: AVG 0.328917 MAX 0.346392 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73216.2 LDB: =============== DONE WITH MIGRATION ================ 73216.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46582000 -164.858 218.429 161.138 218.429 -566.684 -95.3344 161.138 -95.3344 -82.6203 GPRESSURE: 46582000 -115.147 202.431 34.6515 4.5064 -556.326 -66.0093 283.504 -133.9 -168.908 PRESSAVG: 46582000 -20.7062 28.104 -79.7379 28.104 -4.80524 63.3832 -79.7379 63.3832 8.14266 GPRESSAVG: 46582000 -20.9704 30.5131 -77.6666 26.168 -5.31399 64.9008 -80.6257 61.6561 7.91928 TIMING: 46582000 CPU: 73216.1, 0.00920595/step Wall: 73216.1, 0.00920595/step, 8.74054 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46582000 1901.2672 10587.8189 6906.8598 96.5608 -81181.5221 398.4342 0.0000 0.0000 24645.1619 -36645.4194 313.1939 -61290.5812 -36457.8315 310.8126 -271.3871 -280.1268 350544.1957 -5.7896 -6.1217 PRESSURE: 46582500 -714.419 50.0368 -50.695 50.0368 528.824 -152.221 -50.695 -152.221 -713.423 GPRESSURE: 46582500 -719.165 129.231 -86.0132 68.9935 497.001 -241.7 -143.342 -265.505 -593.871 PRESSAVG: 46582500 -38.3663 -2.17005 -18.8858 -2.17005 6.93044 -38.5752 -18.8858 -38.5752 10.6894 GPRESSAVG: 46582500 -37.3105 -2.26546 -17.8496 -3.20499 7.5583 -41.4847 -16.813 -36.317 9.76499 TIMING: 46582500 CPU: 73220.7, 0.00920395/step Wall: 73220.7, 0.00920396/step, 8.73737 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46582500 1859.2620 10401.6317 6896.2879 92.2855 -81489.1840 597.5876 0.0000 0.0000 24310.4593 -37331.6700 308.9405 -61642.1292 -37148.2484 309.9653 -299.6726 -272.0116 350911.4867 -6.9155 -6.6624 PRESSURE: 46583000 -586.994 -107.702 115.277 -107.702 -63.8735 -62.1317 115.277 -62.1317 -749.485 GPRESSURE: 46583000 -610.311 -69.9233 152.553 -225.845 -119.137 -185.708 114.923 72.8346 -619.1 PRESSAVG: 46583000 -63.6808 -21.7311 -14.0063 -21.7311 57.7161 -4.75282 -14.0063 -4.75282 18.1522 GPRESSAVG: 46583000 -63.6215 -22.0699 -15.0848 -19.6792 57.8526 -1.96999 -14.2984 -5.98521 18.634 TIMING: 46583000 CPU: 73225.4, 0.00933824/step Wall: 73225.4, 0.00933824/step, 8.86355 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46583000 1919.6193 10452.6011 6911.0989 92.5252 -81533.3038 644.2615 0.0000 0.0000 24436.4588 -37076.7392 310.5417 -61513.1980 -36904.7032 310.6020 -466.7842 -449.5160 350078.3286 4.0625 4.2884 LDB: ============= START OF LOAD BALANCING ============== 73230.7 LDB: ============== END OF LOAD BALANCING =============== 73230.7 LDB: =============== DONE WITH MIGRATION ================ 73230.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73231 LDB: Largest compute 3084 load 0.044487 is 13.5% of average load 0.328688 LDB: Average compute 0.011225 is 3.4% of average load 0.328688 LDB: TIME 73231 LOAD: AVG 0.328688 MAX 0.359421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73231 LOAD: AVG 0.328688 MAX 0.359421 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73231 LOAD: AVG 0.328688 MAX 0.346072 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73231 LDB: =============== DONE WITH MIGRATION ================ 73231 Info: useSync: 1 useProxySync: 0 PRESSURE: 46583500 758.782 152.197 238.159 152.197 498.097 125.644 238.159 125.644 -175.431 GPRESSURE: 46583500 778.205 -2.07051 255.433 146.869 477.575 -81.795 89.3623 133.388 -73.1571 PRESSAVG: 46583500 -60.2996 -16.4688 53.1374 -16.4688 47.988 -22.9943 53.1374 -22.9943 36.8163 GPRESSAVG: 46583500 -59.2945 -13.0203 51.2846 -15.9136 45.4343 -22.7502 52.9258 -23.7202 37.4527 TIMING: 46583500 CPU: 73230.1, 0.00928328/step Wall: 73230.1, 0.00928328/step, 8.81009 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46583500 1939.0821 10459.1599 6909.7958 77.5664 -81275.2641 516.4113 0.0000 0.0000 24465.5862 -36907.6624 310.9119 -61373.2486 -36727.8345 310.0283 360.4825 394.2079 349834.7487 8.1682 7.8642 PRESSURE: 46584000 -419.792 322.802 -27.7764 322.802 -74.3814 -64.4136 -27.7764 -64.4136 -505.743 GPRESSURE: 46584000 -402.628 392.025 -11.6195 289.533 -29.0329 -113.326 119.954 -129.551 -543.953 PRESSAVG: 46584000 32.996 2.54719 -16.6451 2.54719 -49.9427 -37.8185 -16.6451 -37.8185 18.6361 GPRESSAVG: 46584000 32.8943 0.349447 -15.351 5.01951 -47.7814 -39.0306 -16.7437 -38.6965 17.8657 TIMING: 46584000 CPU: 73234.7, 0.0092911/step Wall: 73234.7, 0.0092911/step, 8.81622 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46584000 1903.4983 10427.2807 6875.4482 89.7053 -81165.9604 446.3284 0.0000 0.0000 24514.7502 -36908.9492 311.5366 -61423.6994 -36721.2384 310.7634 -333.3054 -325.2048 350956.0914 0.5631 0.9929 PRESSURE: 46584500 187.958 177.442 89.9503 177.442 -151.802 -159.42 89.9503 -159.42 554.381 GPRESSURE: 46584500 459.972 176.809 349.415 123.599 -133.806 -232.315 224.085 -110.159 322.848 PRESSAVG: 46584500 50.1765 26.5992 67.8996 26.5992 -36.318 2.09388 67.8996 2.09388 31.3141 GPRESSAVG: 46584500 51.2206 26.1107 67.3573 27.2259 -36.4141 2.92648 68.8546 2.12586 29.3105 TIMING: 46584500 CPU: 73239.3, 0.00927123/step Wall: 73239.3, 0.00927123/step, 8.79608 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46584500 1930.1025 10419.2451 6929.8796 80.8085 -81435.5201 613.2586 0.0000 0.0000 24433.9356 -37028.2902 310.5096 -61462.2258 -36853.4780 310.4720 196.8454 216.3381 351338.8890 15.0575 14.7057 LDB: ============= START OF LOAD BALANCING ============== 73245.5 LDB: ============== END OF LOAD BALANCING =============== 73245.5 LDB: =============== DONE WITH MIGRATION ================ 73245.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73245.9 LDB: Largest compute 3083 load 0.045484 is 13.8% of average load 0.328527 LDB: Average compute 0.011223 is 3.4% of average load 0.328527 LDB: TIME 73245.9 LOAD: AVG 0.328527 MAX 0.352839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73245.9 LOAD: AVG 0.328527 MAX 0.352839 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73245.9 LOAD: AVG 0.328527 MAX 0.345109 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73245.9 LDB: =============== DONE WITH MIGRATION ================ 73245.9 Info: useSync: 1 useProxySync: 0 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 388.6 -37.1818 -63.1819 -37.1818 295.353 -89.7662 -63.1819 -89.7662 -282.99 GPRESSURE: 46585000 266.489 166.001 -86.8908 8.54062 481.092 -153.736 198.082 -67.1889 -331.32 PRESSAVG: 46585000 -12.3839 -11.9005 59.1973 -11.9005 -28.999 14.7575 59.1973 14.7575 1.92172 GPRESSAVG: 46585000 -11.2891 -12.5332 59.0001 -11.9528 -29.3141 13.2116 58.762 13.044 2.9002 TIMING: 46585000 CPU: 73244, 0.00934738/step Wall: 73244, 0.00934738/step, 8.86703 hours remaining, 3926.589844 MB of memory 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 1884.6676 10457.8642 6876.6537 71.7585 -81460.6057 676.3516 0.0000 0.0000 24502.8633 -36990.4468 311.3856 -61493.3101 -36813.6549 309.7263 133.6545 138.7535 350274.1550 -13.1537 -12.5676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46585000 PRESSURE: 46585500 -213.956 267.778 -152.738 267.778 -215.26 -308.459 -152.738 -308.459 303.577 GPRESSURE: 46585500 -274.872 418.597 -48.0915 187.31 -70.7599 -404.193 -371.983 -185.053 309.386 PRESSAVG: 46585500 -26.3128 11.0422 15.2294 11.0422 -7.09755 -52.845 15.2294 -52.845 21.2493 GPRESSAVG: 46585500 -25.2211 10.1218 14.7564 10.5059 -7.40456 -53.5584 13.8814 -53.5701 20.3879 TIMING: 46585500 CPU: 73248.7, 0.00929769/step Wall: 73248.7, 0.0092977/step, 8.81861 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46585500 1932.0187 10415.5858 6875.0993 94.4604 -81198.5434 546.7513 0.0000 0.0000 24166.3831 -37168.2446 307.1095 -61334.6277 -37002.9053 309.4903 -41.8799 -12.0819 351093.1988 -4.0537 -4.0793 PRESSURE: 46586000 20.8889 144.141 -49.4218 144.141 317.278 125.657 -49.4218 125.657 79.4674 GPRESSURE: 46586000 134.182 201.01 35.09 2.40012 289.432 -35.7625 21.4408 236.868 3.83938 PRESSAVG: 46586000 20.5486 -10.6582 -33.8392 -10.6582 12.1651 -87.28 -33.8392 -87.28 -10.3242 GPRESSAVG: 46586000 19.9176 -11.2236 -32.7421 -9.95224 11.9086 -87.3642 -31.6038 -85.5124 -11.1335 TIMING: 46586000 CPU: 73253.3, 0.00927209/step Wall: 73253.3, 0.00927209/step, 8.79303 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46586000 1888.2252 10494.8137 6860.2733 90.1678 -81281.3591 578.9824 0.0000 0.0000 24359.2064 -37009.6903 309.5600 -61368.8967 -36849.0216 310.3002 139.2113 142.4847 350498.5326 7.4632 6.8976 PRESSURE: 46586500 -159.833 63.7946 -208.143 63.7946 49.7988 -176.478 -208.143 -176.478 214.54 GPRESSURE: 46586500 -93.692 19.3797 -123.868 31.5221 93.8032 -147.064 -227.064 -285.83 171.102 PRESSAVG: 46586500 64.2861 -31.337 -10.7518 -31.337 -41.203 -21.1215 -10.7518 -21.1215 21.0382 GPRESSAVG: 46586500 63.9737 -29.1612 -11.3604 -33.0256 -42.1414 -21.7651 -10.6769 -22.3047 20.2858 TIMING: 46586500 CPU: 73258, 0.0093616/step Wall: 73258, 0.0093616/step, 8.87662 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46586500 1864.5842 10407.4216 6875.0126 85.4393 -81441.8597 617.0208 0.0000 0.0000 24392.5608 -37199.8204 309.9838 -61592.3812 -37023.3503 309.0615 34.8354 57.0709 351390.4735 14.7071 14.0394 LDB: ============= START OF LOAD BALANCING ============== 73260.4 LDB: ============== END OF LOAD BALANCING =============== 73260.4 LDB: =============== DONE WITH MIGRATION ================ 73260.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73260.8 LDB: Largest compute 454 load 0.046682 is 14.2% of average load 0.329320 LDB: Average compute 0.011212 is 3.4% of average load 0.329320 LDB: TIME 73260.8 LOAD: AVG 0.32932 MAX 0.354623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73260.8 LOAD: AVG 0.32932 MAX 0.354623 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73260.8 LOAD: AVG 0.32932 MAX 0.347162 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73260.8 LDB: =============== DONE WITH MIGRATION ================ 73260.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46587000 -102.485 18.0199 -77.5424 18.0199 110.092 -254.314 -77.5424 -254.314 -87.6694 GPRESSURE: 46587000 -113.598 166.145 -59.7826 15.815 123.513 -244.607 -250.81 -242.886 -122.637 PRESSAVG: 46587000 50.1381 -8.09002 12.0608 -8.09002 -59.33 -63.4417 12.0608 -63.4417 17.5262 GPRESSAVG: 46587000 49.6046 -9.80748 12.5384 -7.00185 -60.4743 -61.9175 11.671 -64.3898 19.2869 TIMING: 46587000 CPU: 73262.6, 0.00926554/step Wall: 73262.6, 0.00926554/step, 8.78425 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46587000 1882.6484 10380.9320 6853.9119 83.9108 -81588.2285 724.2685 0.0000 0.0000 24391.8729 -37270.6840 309.9751 -61662.5569 -37093.8903 309.1780 -26.6877 -37.5737 352335.8335 2.7781 2.8057 PRESSURE: 46587500 349.983 -247.057 218.17 -247.057 164.152 30.2605 218.17 30.2605 -110.298 GPRESSURE: 46587500 318.466 -230.149 115.654 -337.092 196.161 66.5941 228.775 13.1907 -20.9216 PRESSAVG: 46587500 104.521 9.77608 -1.20462 9.77608 -114.39 -17.1701 -1.20462 -17.1701 2.26819 GPRESSAVG: 46587500 104.514 8.44222 -1.28853 8.66226 -114.978 -16.5402 0.0877955 -17.8859 1.70215 TIMING: 46587500 CPU: 73267.2, 0.00927775/step Wall: 73267.2, 0.00927775/step, 8.79453 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46587500 1872.6279 10457.9244 6866.8647 75.3527 -81308.1725 469.6423 0.0000 0.0000 24370.5270 -37195.2335 309.7038 -61565.7605 -37008.5331 309.1943 134.6126 164.5684 350249.8603 -2.5337 -2.9206 PRESSURE: 46588000 204.502 -277.325 106.929 -277.325 -373.421 77.1128 106.929 77.1128 439.939 GPRESSURE: 46588000 84.3494 -196.445 156.761 -388.023 -189.011 -20.8895 118.842 5.18552 448.138 PRESSAVG: 46588000 76.9905 3.14328 60.0264 3.14328 -81.2573 32.2038 60.0264 32.2038 13.2514 GPRESSAVG: 46588000 75.948 3.52262 58.0067 3.95206 -81.387 33.7996 60.9724 31.8081 12.6844 TIMING: 46588000 CPU: 73271.9, 0.00926161/step Wall: 73271.9, 0.00926161/step, 8.77795 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46588000 1932.9100 10331.1508 6851.2737 96.5213 -81335.5245 558.2574 0.0000 0.0000 24335.9616 -37229.4497 309.2646 -61565.4113 -37045.1608 309.5486 90.3403 114.4919 350465.0516 2.9948 2.4151 LDB: ============= START OF LOAD BALANCING ============== 73275.3 LDB: ============== END OF LOAD BALANCING =============== 73275.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73275.3 LDB: ============= START OF LOAD BALANCING ============== 73275.6 LDB: Largest compute 3083 load 0.043480 is 13.2% of average load 0.328501 LDB: Average compute 0.011219 is 3.4% of average load 0.328501 LDB: TIME 73275.6 LOAD: AVG 0.328501 MAX 0.35261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73275.6 LOAD: AVG 0.328501 MAX 0.35261 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73275.6 LOAD: AVG 0.328501 MAX 0.346251 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73275.7 LDB: =============== DONE WITH MIGRATION ================ 73275.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46588500 145.484 -121.81 -103.298 -121.81 407.7 -118.425 -103.298 -118.425 585.778 GPRESSURE: 46588500 190.335 -42.733 -95.2843 34.5085 336.502 55.6053 57.8838 -56.9674 654.304 PRESSAVG: 46588500 52.1987 5.75079 -40.4426 5.75079 -101.724 -40.0296 -40.4426 -40.0296 10.9298 GPRESSAVG: 46588500 54.43 5.12309 -39.041 6.92205 -103.804 -40.7319 -42.0255 -39.5576 10.6804 TIMING: 46588500 CPU: 73276.5, 0.00925106/step Wall: 73276.5, 0.00925106/step, 8.76666 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46588500 1850.8858 10500.4467 6923.9155 103.3477 -81763.7793 838.6064 0.0000 0.0000 24315.6084 -37230.9688 309.0059 -61546.5772 -37062.1899 308.8650 379.6542 393.7139 349833.4576 -12.8651 -12.8978 PRESSURE: 46589000 -279.206 370.402 -139.376 370.402 11.9353 -165.229 -139.376 -165.229 -78.4042 GPRESSURE: 46589000 -203.185 251.194 -239.4 332.267 -13.704 -109.124 -168.392 -108.986 -136.923 PRESSAVG: 46589000 85.0898 3.29321 -3.4901 3.29321 -85.189 -51.3866 -3.4901 -51.3866 -22.7851 GPRESSAVG: 46589000 85.1245 3.31601 -5.21407 4.0312 -85.4337 -50.9977 -3.0194 -51.3887 -24.1176 TIMING: 46589000 CPU: 73281.1, 0.00924082/step Wall: 73281.1, 0.00924082/step, 8.75567 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46589000 1912.1421 10391.5868 6950.8926 93.5016 -81352.6465 644.9790 0.0000 0.0000 24470.3043 -36889.2402 310.9718 -61359.5445 -36692.5786 310.1081 -115.2251 -117.9374 351450.2875 -7.6281 -8.1423 PRESSURE: 46589500 -100.307 -304.511 -271.919 -304.511 -140.443 -320.238 -271.919 -320.238 258.612 GPRESSURE: 46589500 -51.4826 -294.728 -190.7 -234.375 -149.317 -251.407 -242.962 -240.117 189.601 PRESSAVG: 46589500 37.8748 -19.0556 -5.62874 -19.0556 -82.2126 -8.13718 -5.62874 -8.13718 -7.10496 GPRESSAVG: 46589500 37.7094 -17.7478 -5.7098 -20.6868 -81.9862 -6.30661 -5.78915 -10.3757 -7.86493 TIMING: 46589500 CPU: 73285.8, 0.0092909/step Wall: 73285.8, 0.0092909/step, 8.80183 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46589500 1960.1426 10517.0993 6894.9464 98.7697 -81381.8702 693.1874 0.0000 0.0000 24424.4166 -36793.3083 310.3887 -61217.7249 -36625.8065 310.9045 5.9541 -3.7327 349831.9914 -17.1476 -17.3806 LDB: ============= START OF LOAD BALANCING ============== 73290.1 LDB: ============== END OF LOAD BALANCING =============== 73290.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73290.1 LDB: ============= START OF LOAD BALANCING ============== 73290.5 LDB: Largest compute 3083 load 0.046821 is 14.3% of average load 0.327485 LDB: Average compute 0.011218 is 3.4% of average load 0.327485 LDB: TIME 73290.5 LOAD: AVG 0.327485 MAX 0.358438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73290.5 LOAD: AVG 0.327485 MAX 0.358438 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73290.5 LOAD: AVG 0.327485 MAX 0.345243 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73290.5 LDB: =============== DONE WITH MIGRATION ================ 73290.5 Info: useSync: 1 useProxySync: 0 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 283.782 -140.322 1.16847 -140.322 222.891 -553.487 1.16847 -553.487 373.14 GPRESSURE: 46590000 255.489 -74.1176 -20.3702 -383.552 246.014 -435.79 120.092 -457.781 439.53 PRESSAVG: 46590000 49.6208 17.7981 -89.8011 17.7981 -11.3643 -5.40465 -89.8011 -5.40465 9.2481 GPRESSAVG: 46590000 47.2783 16.7554 -89.5779 19.0345 -12.657 -4.7427 -89.8766 -6.19472 9.64183 TIMING: 46590000 CPU: 73290.4, 0.00930331/step Wall: 73290.4, 0.00930331/step, 8.8123 hours remaining, 3926.589844 MB of memory 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 1937.1903 10484.3493 6877.8557 92.8563 -81490.6874 807.4767 0.0000 0.0000 24442.5154 -36848.4438 310.6187 -61290.9592 -36670.4600 311.3085 293.2713 313.6777 349797.7059 15.8349 14.7544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46590000 PRESSURE: 46590500 367.2 -118.463 -177.778 -118.463 205.807 -112.959 -177.778 -112.959 -384.527 GPRESSURE: 46590500 259.288 -111.466 -254.233 10.8507 226.918 -73.8598 -61.8857 -49.6216 -293.908 PRESSAVG: 46590500 62.9205 -69.3337 17.3432 -69.3337 -69.1214 -13.8702 17.3432 -13.8702 23.5456 GPRESSAVG: 46590500 61.5457 -69.7328 17.2132 -69.4303 -67.3649 -14.4445 16.5049 -14.6053 23.9328 TIMING: 46590500 CPU: 73295.1, 0.00933294/step Wall: 73295.1, 0.00933295/step, 8.83908 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46590500 1907.3536 10402.0409 6877.8643 94.7075 -81349.7302 701.2871 0.0000 0.0000 24371.2033 -36995.2735 309.7124 -61366.4768 -36818.4709 310.4120 62.8264 64.0997 350696.6130 5.7815 6.0378 PRESSURE: 46591000 -586.717 -65.3365 -174.055 -65.3365 -396.163 -164.678 -174.055 -164.678 -430.305 GPRESSURE: 46591000 -532.66 -134.548 -41.4837 19.7907 -267.603 -224.496 -159.207 -336.135 -593.314 PRESSAVG: 46591000 79.345 51.0559 -21.1663 51.0559 -48.7256 -73.2457 -21.1663 -73.2457 -5.5433 GPRESSAVG: 46591000 79.9862 52.1044 -21.2784 51.7919 -49.3695 -73.7424 -23.4272 -72.157 -5.62353 TIMING: 46591000 CPU: 73299.7, 0.00921537/step Wall: 73299.7, 0.00921537/step, 8.72644 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46591000 1977.3193 10444.0117 6898.9485 89.9691 -81081.7765 448.2943 0.0000 0.0000 24147.4232 -37075.8103 306.8686 -61223.2335 -36917.2749 309.8774 -471.0615 -464.5255 352041.0287 8.3587 8.3311 LDB: ============= START OF LOAD BALANCING ============== 73304.9 LDB: ============== END OF LOAD BALANCING =============== 73304.9 LDB: =============== DONE WITH MIGRATION ================ 73304.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73305.3 LDB: Largest compute 3083 load 0.045595 is 13.9% of average load 0.326906 LDB: Average compute 0.011189 is 3.4% of average load 0.326906 LDB: TIME 73305.3 LOAD: AVG 0.326906 MAX 0.349043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73305.3 LOAD: AVG 0.326906 MAX 0.349043 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73305.3 LOAD: AVG 0.326906 MAX 0.34464 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73305.3 LDB: =============== DONE WITH MIGRATION ================ 73305.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46591500 47.2346 204.56 147.071 204.56 -147.141 135.977 147.071 135.977 14.5216 GPRESSURE: 46591500 240.116 119.058 121.851 131.565 -109.578 243.022 66.5253 165.681 -141.216 PRESSAVG: 46591500 8.43965 -5.1946 -35.982 -5.1946 -9.67121 -33.3582 -35.982 -33.3582 -2.99006 GPRESSAVG: 46591500 9.9363 -6.55952 -36.343 -5.8855 -11.749 -33.917 -33.3718 -32.8388 -2.79416 TIMING: 46591500 CPU: 73304.3, 0.00922541/step Wall: 73304.3, 0.00922541/step, 8.73467 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46591500 1908.3591 10606.0896 6934.6883 95.6903 -81583.8358 802.6689 0.0000 0.0000 24394.8282 -36841.5115 310.0127 -61236.3396 -36664.8565 309.7515 -28.4615 -3.5593 350836.3990 -1.4072 -1.5356 PRESSURE: 46592000 -65.5146 103.863 164.504 103.863 88.721 -124.324 164.504 -124.324 -139.297 GPRESSURE: 46592000 -38.661 168.295 205.577 89.005 188.434 118.943 130.368 -61.3145 -239.263 PRESSAVG: 46592000 17.1823 -53.2513 -22.7199 -53.2513 35.8219 -50.7977 -22.7199 -50.7977 8.71206 GPRESSAVG: 46592000 17.1631 -50.9221 -21.8785 -52.4262 36.52 -49.723 -23.7221 -51.0092 8.44153 TIMING: 46592000 CPU: 73308.9, 0.00923171/step Wall: 73308.9, 0.00923171/step, 8.73935 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46592000 1926.9969 10423.9209 6930.0974 79.3664 -81472.0846 657.5165 0.0000 0.0000 24541.4905 -36912.6959 311.8765 -61454.1864 -36732.5957 310.3985 -38.6969 -29.8299 350350.1819 20.5721 20.7082 PRESSURE: 46592500 -150.271 -88.4419 -61.517 -88.4419 331.782 -50.4029 -61.517 -50.4029 786.956 GPRESSURE: 46592500 3.99097 24.9995 -122.082 -61.8967 313.32 -204.814 1.96557 -59.9999 775.385 PRESSAVG: 46592500 -13.1235 -42.2898 -43.1311 -42.2898 5.48972 14.5981 -43.1311 14.5981 -7.341 GPRESSAVG: 46592500 -11.9356 -43.2843 -43.6092 -42.8891 5.87736 14.812 -41.4111 14.7647 -8.42836 TIMING: 46592500 CPU: 73313.5, 0.00921172/step Wall: 73313.5, 0.00921172/step, 8.71915 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46592500 1895.8759 10418.2486 6909.5080 97.6563 -81490.4281 806.2733 0.0000 0.0000 24410.5830 -36952.2829 310.2129 -61362.8659 -36779.5036 310.8828 322.8224 364.2320 349693.1164 -4.9916 -4.8289 LDB: ============= START OF LOAD BALANCING ============== 73319.7 LDB: ============== END OF LOAD BALANCING =============== 73319.7 LDB: =============== DONE WITH MIGRATION ================ 73319.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73320.1 LDB: Largest compute 3083 load 0.041271 is 12.6% of average load 0.328796 LDB: Average compute 0.011196 is 3.4% of average load 0.328796 LDB: TIME 73320.1 LOAD: AVG 0.328796 MAX 0.350141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73320.1 LOAD: AVG 0.328796 MAX 0.350141 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73320.1 LOAD: AVG 0.328796 MAX 0.346544 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73320.1 LDB: =============== DONE WITH MIGRATION ================ 73320.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46593000 136.569 -102.437 -129.704 -102.437 -255.907 -52.7358 -129.704 -52.7358 414.209 GPRESSURE: 46593000 146.069 -10.5034 -111.782 134.423 -148.36 4.73978 -160.206 9.01187 376.246 PRESSAVG: 46593000 13.7758 22.6866 -58.7787 22.6866 1.96913 13.7502 -58.7787 13.7502 19.1144 GPRESSAVG: 46593000 12.5563 20.3296 -57.6183 25.8453 2.06487 13.9272 -59.1897 13.7282 19.8683 TIMING: 46593000 CPU: 73318.2, 0.00925441/step Wall: 73318.2, 0.00925441/step, 8.75827 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46593000 1859.7585 10377.3799 6923.7397 88.5870 -81466.5511 659.4463 0.0000 0.0000 24610.5073 -36947.1324 312.7535 -61557.6397 -36749.5720 310.6408 98.2903 124.6515 350952.6190 11.6198 11.4965 PRESSURE: 46593500 -445.351 -372.616 -185.378 -372.616 335.448 37.9412 -185.378 37.9412 -209.042 GPRESSURE: 46593500 -417.775 -262.946 39.6335 -411.114 329.641 -92.91 -189.56 -110.542 -187.61 PRESSAVG: 46593500 47.8692 -42.0569 -69.173 -42.0569 -15.9091 -57.9191 -69.173 -57.9191 -21.9952 GPRESSAVG: 46593500 47.3358 -39.6112 -69.8018 -41.5606 -15.1451 -58.8089 -69.7118 -57.9445 -22.726 TIMING: 46593500 CPU: 73322.8, 0.00926227/step Wall: 73322.8, 0.00926228/step, 8.76443 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46593500 1900.9866 10349.0061 6882.4662 87.7384 -81632.7908 836.0508 0.0000 0.0000 24210.6698 -37365.8729 307.6723 -61576.5427 -37189.8335 309.1917 -106.3148 -91.9148 351417.3143 3.3216 3.1549 PRESSURE: 46594000 -145.064 102.797 -43.9381 102.797 33.9994 17.8894 -43.9381 17.8894 -94.0251 GPRESSURE: 46594000 -81.2905 168.195 -96.5368 123.611 -0.859584 -167.784 -73.3933 -9.72669 -15.9285 PRESSAVG: 46594000 68.4112 -35.8542 -40.9233 -35.8542 -44.0967 -25.8982 -40.9233 -25.8982 14.013 GPRESSAVG: 46594000 66.2023 -36.5342 -39.1949 -35.0966 -42.5585 -25.6692 -42.8943 -25.3773 13.2325 TIMING: 46594000 CPU: 73327.5, 0.00934142/step Wall: 73327.5, 0.00934142/step, 8.83802 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46594000 1931.8519 10392.8338 6815.6118 69.2216 -81380.5949 492.1958 0.0000 0.0000 24346.0602 -37332.8198 309.3929 -61678.8800 -37164.9836 307.9966 -68.3631 -32.6929 350365.1351 12.7758 12.2921 PRESSURE: 46594500 92.3868 -2.18879 -274.305 -2.18879 -378.186 -250.258 -274.305 -250.258 -562.05 GPRESSURE: 46594500 118.252 -26.9728 -233.983 -32.3568 -277.134 -97.341 -11.3914 -176.442 -565.749 PRESSAVG: 46594500 54.4271 -24.4022 -1.00147 -24.4022 -50.6201 29.5678 -1.00147 29.5678 -5.01978 GPRESSAVG: 46594500 57.2818 -24.5217 -0.274316 -25.1622 -53.3728 30.1027 -0.15823 27.7203 -3.41418 TIMING: 46594500 CPU: 73332.1, 0.00930347/step Wall: 73332.1, 0.00930348/step, 8.80083 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46594500 1946.0975 10374.4986 6904.0930 81.0605 -81308.6121 492.4164 0.0000 0.0000 24540.9808 -36969.4653 311.8700 -61510.4461 -36793.4417 310.3005 -282.6165 -241.5439 351156.5825 -0.4043 0.1649 LDB: ============= START OF LOAD BALANCING ============== 73334.6 LDB: ============== END OF LOAD BALANCING =============== 73334.6 LDB: =============== DONE WITH MIGRATION ================ 73334.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73334.9 LDB: Largest compute 666 load 0.042237 is 12.8% of average load 0.328994 LDB: Average compute 0.011214 is 3.4% of average load 0.328994 LDB: TIME 73334.9 LOAD: AVG 0.328994 MAX 0.356024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73334.9 LOAD: AVG 0.328994 MAX 0.356024 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73335 LOAD: AVG 0.328994 MAX 0.346878 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73335 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73335 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 -527.735 44.4079 97.6206 44.4079 105.145 257.472 97.6206 257.472 410.651 GPRESSURE: 46595000 -350.011 4.36425 219.776 40.3532 -31.2589 159.699 -8.46265 287.984 451.568 PRESSAVG: 46595000 -5.88521 10.3212 -49.7059 10.3212 -30.5596 -23.8963 -49.7059 -23.8963 -17.805 GPRESSAVG: 46595000 -6.1343 10.0837 -48.5687 11.0032 -31.3456 -25.5441 -50.0903 -22.7817 -17.951 TIMING: 46595000 CPU: 73336.8, 0.0093139/step Wall: 73336.8, 0.0093139/step, 8.8094 hours remaining, 3926.589844 MB of memory 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 1896.4241 10449.1503 6919.0988 106.1828 -81248.0825 537.0206 0.0000 0.0000 24337.4310 -37002.7751 309.2832 -61340.2060 -36822.1785 310.3377 -3.9793 23.4328 350544.0354 -18.0833 -18.4770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46595000 PRESSURE: 46595500 -96.9852 83.4272 -152.401 83.4272 -472.083 -2.86492 -152.401 -2.86492 -182.537 GPRESSURE: 46595500 5.35343 -70.09 -165.689 -38.4653 -489.575 65.0475 -94.5268 107.088 -185.788 PRESSAVG: 46595500 57.7097 -7.68087 25.6979 -7.68087 -58.6179 14.5143 25.6979 14.5143 40.9057 GPRESSAVG: 46595500 58.8404 -8.535 25.9381 -7.7469 -59.9204 14.7141 25.2615 13.752 40.9622 TIMING: 46595500 CPU: 73341.4, 0.00926052/step Wall: 73341.4, 0.00926052/step, 8.75763 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46595500 1909.0553 10425.7741 6922.6577 94.3928 -81257.4728 632.8811 0.0000 0.0000 24742.9417 -36529.7701 314.4365 -61272.7118 -36350.4962 311.1551 -250.5352 -223.3365 350129.5762 13.3325 13.2940 PRESSURE: 46596000 -301.52 376.523 -132.281 376.523 22.945 252.691 -132.281 252.691 283.614 GPRESSURE: 46596000 -238.91 358.611 11.1249 483.401 126.343 110.858 -119.899 346.613 215.922 PRESSAVG: 46596000 -16.217 -32.0582 -10.0583 -32.0582 34.8803 18.381 -10.0583 18.381 9.88606 GPRESSAVG: 46596000 -16.4788 -32.3206 -12.1134 -31.4896 35.0257 17.3866 -12.9326 17.1225 8.654 TIMING: 46596000 CPU: 73346, 0.00926227/step Wall: 73346, 0.00926227/step, 8.75799 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46596000 1876.3466 10507.3786 6896.9607 81.3616 -81222.3884 736.1160 0.0000 0.0000 24633.4878 -36490.7370 313.0456 -61124.2247 -36311.1396 312.3102 1.6798 34.4519 352101.0051 9.5164 9.0670 LDB: ============= START OF LOAD BALANCING ============== 73349.4 LDB: ============== END OF LOAD BALANCING =============== 73349.4 LDB: =============== DONE WITH MIGRATION ================ 73349.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73349.8 LDB: Largest compute 454 load 0.043566 is 13.2% of average load 0.329036 LDB: Average compute 0.011226 is 3.4% of average load 0.329036 LDB: TIME 73349.8 LOAD: AVG 0.329036 MAX 0.351336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73349.8 LOAD: AVG 0.329036 MAX 0.351336 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73349.8 LOAD: AVG 0.329036 MAX 0.346713 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73349.8 LDB: =============== DONE WITH MIGRATION ================ 73349.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46596500 644.742 153.101 -43.2964 153.101 -222.434 -215.075 -43.2964 -215.075 273.585 GPRESSURE: 46596500 654.842 86.6123 -35.7704 50.9438 -286.034 -91.5605 23.226 -132.662 356.688 PRESSAVG: 46596500 -5.1197 -40.2989 7.89775 -40.2989 7.40223 -24.2278 7.89775 -24.2278 7.56007 GPRESSAVG: 46596500 -4.77351 -40.2071 7.58643 -41.9294 7.8102 -21.3027 6.51401 -24.293 8.71609 TIMING: 46596500 CPU: 73350.7, 0.00924418/step Wall: 73350.7, 0.00924418/step, 8.7396 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46596500 1926.9886 10513.8598 6863.7478 85.0885 -81011.1090 609.7917 0.0000 0.0000 24603.5045 -36408.1281 312.6645 -61011.6326 -36227.2820 312.2151 231.9645 241.8322 351162.5536 3.2809 3.9176 PRESSURE: 46597000 674.398 -388.174 86.9746 -388.174 87.1769 63.6375 86.9746 63.6375 775.052 GPRESSURE: 46597000 679.03 -346.186 145.92 -312.939 182.786 174.283 117.061 -52.7318 778.038 PRESSAVG: 46597000 37.0929 -17.623 -7.72839 -17.623 16.0242 7.62836 -7.72839 7.62836 2.70701 GPRESSAVG: 46597000 37.783 -17.4229 -6.47746 -20.0366 16.7635 8.47048 -12.7753 8.24909 0.681945 TIMING: 46597000 CPU: 73355.3, 0.00931727/step Wall: 73355.3, 0.00931727/step, 8.8074 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46597000 1884.7630 10397.8131 6887.8176 88.9924 -81180.3024 785.3051 0.0000 0.0000 24483.1168 -36652.4945 311.1346 -61135.6112 -36481.7722 311.6622 512.2088 546.6181 350173.1981 18.6080 18.4095 PRESSURE: 46597500 -704.063 308.513 -244.459 308.513 -173.859 281.343 -244.459 281.343 246.479 GPRESSURE: 46597500 -731.997 154.711 -357.436 436.172 -107.366 292.212 -261.677 223.6 222.308 PRESSAVG: 46597500 6.73606 -25.7764 11.3599 -25.7764 -54.4646 -47.0363 11.3599 -47.0363 12.5502 GPRESSAVG: 46597500 6.60924 -26.4583 10.7346 -25.6953 -53.0163 -44.187 13.0559 -47.9168 13.0308 TIMING: 46597500 CPU: 73359.9, 0.00924283/step Wall: 73359.9, 0.00924283/step, 8.73576 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46597500 1906.6895 10479.3178 6885.2327 90.8446 -81253.6931 731.1116 0.0000 0.0000 24588.7302 -36571.7668 312.4768 -61160.4970 -36397.0782 311.4115 -210.4810 -205.6846 352065.0588 -11.7261 -11.1254 LDB: ============= START OF LOAD BALANCING ============== 73364.2 LDB: ============== END OF LOAD BALANCING =============== 73364.2 LDB: =============== DONE WITH MIGRATION ================ 73364.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73364.6 LDB: Largest compute 454 load 0.047148 is 14.4% of average load 0.328278 LDB: Average compute 0.011219 is 3.4% of average load 0.328278 LDB: TIME 73364.6 LOAD: AVG 0.328278 MAX 0.350766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73364.6 LOAD: AVG 0.328278 MAX 0.350766 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73364.6 LOAD: AVG 0.328278 MAX 0.345714 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73364.6 LDB: =============== DONE WITH MIGRATION ================ 73364.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46598000 -586.03 -92.1191 -26.0279 -92.1191 125.769 88.8745 -26.0279 88.8745 188.065 GPRESSURE: 46598000 -422.238 -2.57309 -98.043 -61.1679 162.515 93.0171 -41.9563 157.461 74.4827 PRESSAVG: 46598000 -26.1272 16.5649 -35.6585 16.5649 -18.1323 11.4243 -35.6585 11.4243 3.3287 GPRESSAVG: 46598000 -25.7405 15.8013 -36.0431 14.5786 -16.6256 11.1931 -35.7269 11.7758 2.37607 TIMING: 46598000 CPU: 73364.6, 0.00926678/step Wall: 73364.6, 0.00926678/step, 8.75711 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46598000 1880.9327 10508.4600 6849.0653 81.7874 -81257.3050 753.0562 0.0000 0.0000 24418.6544 -36765.3490 310.3154 -61184.0034 -36592.4260 312.0001 -90.7321 -61.7471 350749.0924 -13.6436 -13.3300 PRESSURE: 46598500 -21.9243 -386.796 1.6772 -386.796 -95.6301 111.673 1.6772 111.673 -345.368 GPRESSURE: 46598500 162.869 -237.711 18.948 -306.402 -172.059 -138.952 170.329 66.8805 -338.019 PRESSAVG: 46598500 -3.68185 -14.6857 18.5989 -14.6857 -35.6151 -87.0436 18.5989 -87.0436 -9.24775 GPRESSAVG: 46598500 -5.48809 -15.0833 19.6057 -13.1949 -34.1542 -87.098 17.9944 -86.3214 -7.12821 TIMING: 46598500 CPU: 73369.2, 0.0091976/step Wall: 73369.2, 0.0091976/step, 8.69045 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46598500 1942.2763 10435.7266 6888.7764 94.7782 -81103.7173 428.2503 0.0000 0.0000 24310.7426 -37003.1669 308.9441 -61313.9095 -36823.3405 310.7485 -154.3074 -115.7363 352065.6665 -16.1815 -15.5902 PRESSURE: 46599000 190.963 261.607 -173.003 261.607 162.428 157.464 -173.003 157.464 -562.859 GPRESSURE: 46599000 327.623 148.148 -27.1556 253.81 72.0608 95.2264 -113.547 153.302 -463.461 PRESSAVG: 46599000 31.508 5.94004 27.4653 5.94004 -38.2797 27.227 27.4653 27.227 -1.76877 GPRESSAVG: 46599000 30.989 7.81789 26.2515 4.63158 -37.9239 25.983 27.8952 29.9515 -0.14496 TIMING: 46599000 CPU: 73373.8, 0.00925876/step Wall: 73373.8, 0.00925876/step, 8.74695 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46599000 1936.7441 10484.3335 6887.0558 82.5804 -81422.9191 474.5381 0.0000 0.0000 24565.2957 -36992.3715 312.1790 -61557.6672 -36806.7830 310.0967 -69.8226 -21.2590 349729.3610 -2.8468 -2.3600 LDB: ============= START OF LOAD BALANCING ============== 73379 LDB: ============== END OF LOAD BALANCING =============== 73379 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73379 LDB: ============= START OF LOAD BALANCING ============== 73379.4 LDB: Largest compute 3083 load 0.044210 is 13.4% of average load 0.329224 LDB: Average compute 0.011219 is 3.4% of average load 0.329224 LDB: TIME 73379.4 LOAD: AVG 0.329224 MAX 0.351256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73379.4 LOAD: AVG 0.329224 MAX 0.351256 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73379.4 LOAD: AVG 0.329224 MAX 0.346991 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73379.4 LDB: =============== DONE WITH MIGRATION ================ 73379.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46599500 -535.328 188.021 -118.551 188.021 111.387 22.1207 -118.551 22.1207 -301.76 GPRESSURE: 46599500 -535.159 170.774 -60.6706 209.169 121.883 132.985 54.3766 7.99285 -318.312 PRESSAVG: 46599500 -32.5456 24.6402 -3.25087 24.6402 23.8383 -13.8337 -3.25087 -13.8337 6.05935 GPRESSAVG: 46599500 -31.6857 22.7022 -1.74848 26.8844 25.1433 -14.1013 -6.1303 -14.2021 5.59906 TIMING: 46599500 CPU: 73378.4, 0.00929501/step Wall: 73378.4, 0.00929501/step, 8.77992 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46599500 1946.5837 10457.1765 6850.7371 98.3194 -81135.2950 327.8219 0.0000 0.0000 24528.1570 -36926.4995 311.7070 -61454.6565 -36752.1613 311.2449 -241.9001 -243.8627 350379.8936 -0.8827 -0.3145 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 -343.05 -279.962 -306.425 -279.962 -167.151 66.6439 -306.425 66.6439 828.152 GPRESSURE: 46600000 -458.658 -384.342 -329.163 -145.971 -78.7363 90.463 -130.475 161.765 926.015 PRESSAVG: 46600000 9.45208 -2.8204 -8.47188 -2.8204 11.1335 -25.8348 -8.47188 -25.8348 32.4783 GPRESSAVG: 46600000 10.1632 -1.81112 -9.90522 -1.289 13.0315 -26.4312 -8.02664 -26.692 32.7901 TIMING: 46600000 CPU: 73383.1, 0.00925897/step Wall: 73383.1, 0.00925897/step, 8.74458 hours remaining, 3926.589844 MB of memory 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 1898.2993 10426.5316 6922.0608 82.2698 -81470.7203 648.5996 0.0000 0.0000 24494.9888 -36997.9705 311.2855 -61492.9593 -36823.3286 310.9489 105.9834 129.5403 349884.9100 17.6880 18.6616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46600000 PRESSURE: 46600500 -221.758 -72.427 68.8366 -72.427 -39.0212 -447.189 68.8366 -447.189 -291.556 GPRESSURE: 46600500 -211.093 29.7264 47.4109 -115.63 12.7368 -513.85 124.681 -232.751 -284.872 PRESSAVG: 46600500 27.7917 -0.341606 21.0078 -0.341606 -39.278 -20.2788 21.0078 -20.2788 3.69837 GPRESSAVG: 46600500 26.916 1.11579 21.2409 -1.8861 -38.7307 -22.7759 21.8266 -19.1862 2.55606 TIMING: 46600500 CPU: 73387.7, 0.00920834/step Wall: 73387.7, 0.00920834/step, 8.69549 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46600500 1929.0965 10419.8508 6865.0151 100.5508 -81477.4406 651.7695 0.0000 0.0000 24436.0834 -37075.0746 310.5369 -61511.1580 -36907.3705 310.5520 -184.1115 -161.0761 349942.4850 -2.5960 -3.0862 LDB: ============= START OF LOAD BALANCING ============== 73393.8 LDB: ============== END OF LOAD BALANCING =============== 73393.8 LDB: =============== DONE WITH MIGRATION ================ 73393.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73394.2 LDB: Largest compute 3084 load 0.047067 is 14.3% of average load 0.328842 LDB: Average compute 0.011203 is 3.4% of average load 0.328842 LDB: TIME 73394.2 LOAD: AVG 0.328842 MAX 0.356886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73394.2 LOAD: AVG 0.328842 MAX 0.356886 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73394.2 LOAD: AVG 0.328842 MAX 0.346567 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73394.2 LDB: =============== DONE WITH MIGRATION ================ 73394.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46601000 84.0691 222.613 -375.1 222.613 68.4982 -308.509 -375.1 -308.509 -85.9011 GPRESSURE: 46601000 88.4439 47.7711 -478.631 252.243 73.7509 -414.403 -213.545 -26.8878 -47.9879 PRESSAVG: 46601000 19.9002 -68.5872 -25.5789 -68.5872 -6.51059 -24.5346 -25.5789 -24.5346 -24.9932 GPRESSAVG: 46601000 20.1648 -67.7869 -23.9118 -68.1731 -7.47231 -24.1791 -29.2428 -26.1254 -24.7964 TIMING: 46601000 CPU: 73392.3, 0.00925789/step Wall: 73392.3, 0.00925789/step, 8.74099 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46601000 1919.1682 10469.1562 6877.3733 101.2712 -81634.0292 769.5867 0.0000 0.0000 24506.6614 -36990.8122 311.4338 -61497.4736 -36812.6161 310.2506 22.2221 38.0689 350122.0803 -3.8679 -4.0346 PRESSURE: 46601500 135.336 85.76 424.77 85.76 187.76 -292.777 424.77 -292.777 98.2654 GPRESSURE: 46601500 167.193 102.183 363.366 -18.3886 206.229 -369.158 286.983 -288.611 148.505 PRESSAVG: 46601500 46.4589 -14.556 24.766 -14.556 3.65631 -2.45288 24.766 -2.45288 12.3182 GPRESSAVG: 46601500 46.0046 -13.1939 25.1199 -15.0581 3.92095 -2.03314 26.175 -1.66298 12.2196 TIMING: 46601500 CPU: 73396.9, 0.00919189/step Wall: 73396.9, 0.00919189/step, 8.6774 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46601500 1878.7706 10340.7714 6892.1527 88.0342 -81590.7197 661.2271 0.0000 0.0000 24621.1535 -37108.6103 312.8888 -61729.7637 -36921.6201 309.8257 140.4538 173.9758 349689.1770 20.8111 20.7150 PRESSURE: 46602000 427.396 147.468 -130.039 147.468 744.974 -361.936 -130.039 -361.936 302.719 GPRESSURE: 46602000 341.045 64.104 -137.856 6.33752 753.975 -263.813 -82.2434 -438.876 445.712 PRESSAVG: 46602000 -8.50583 -55.1211 24.9516 -55.1211 68.9997 41.4064 24.9516 41.4064 15.0787 GPRESSAVG: 46602000 -7.99853 -55.1233 25.3666 -56.4435 69.699 40.9063 26.0145 42.5307 13.1018 TIMING: 46602000 CPU: 73401.5, 0.00926016/step Wall: 73401.5, 0.00926016/step, 8.74056 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46602000 1926.0330 10398.5072 6914.9602 95.8163 -81753.4340 894.4558 0.0000 0.0000 24512.6310 -37011.0304 311.5097 -61523.6613 -36825.7740 310.3288 491.6965 513.5770 350141.4376 25.1909 24.9341 PRESSURE: 46602500 291.119 -233.222 72.1779 -233.222 30.5276 -95.0437 72.1779 -95.0437 24.0224 GPRESSURE: 46602500 236.991 -277.631 12.0656 -336.556 123.785 -159.438 137.482 -28.3417 -3.87629 PRESSAVG: 46602500 22.7529 -48.8512 -56.451 -48.8512 -38.4715 51.2458 -56.451 51.2458 5.80516 GPRESSAVG: 46602500 24.1215 -48.7137 -55.8367 -51.0942 -38.6421 52.1318 -54.6713 52.8406 4.92617 TIMING: 46602500 CPU: 73406.2, 0.00925584/step Wall: 73406.2, 0.00925584/step, 8.7352 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46602500 1940.6864 10481.1284 6931.6852 88.1861 -81683.4358 695.4857 0.0000 0.0000 24550.7419 -36995.5219 311.9940 -61546.2638 -36816.4550 310.5193 115.2228 118.9665 349504.0722 -3.3045 -3.1981 LDB: ============= START OF LOAD BALANCING ============== 73408.6 LDB: ============== END OF LOAD BALANCING =============== 73408.6 LDB: =============== DONE WITH MIGRATION ================ 73408.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73409 LDB: Largest compute 3084 load 0.045537 is 13.8% of average load 0.329838 LDB: Average compute 0.011234 is 3.4% of average load 0.329838 LDB: TIME 73409 LOAD: AVG 0.329838 MAX 0.350227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73409 LOAD: AVG 0.329838 MAX 0.350227 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73409 LOAD: AVG 0.329838 MAX 0.347777 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73409 LDB: =============== DONE WITH MIGRATION ================ 73409 Info: useSync: 1 useProxySync: 0 PRESSURE: 46603000 -54.8754 167.903 179.033 167.903 -464.507 -71.7936 179.033 -71.7936 134.193 GPRESSURE: 46603000 34.5128 386.046 156.118 218.452 -349.259 -119.875 325.178 96.7327 -10.2525 PRESSAVG: 46603000 -3.61561 12.8484 -28.4115 12.8484 -15.5866 -2.38909 -28.4115 -2.38909 -5.06738 GPRESSAVG: 46603000 -4.1344 10.9862 -29.1996 13.6566 -15.2721 -4.53283 -27.3607 -2.57215 -7.21761 TIMING: 46603000 CPU: 73410.8, 0.00922201/step Wall: 73410.8, 0.00922201/step, 8.70199 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46603000 1932.4665 10394.2392 6898.1452 83.3581 -81575.8848 774.3784 0.0000 0.0000 24327.2938 -37166.0035 309.1544 -61493.2974 -36981.4565 309.9426 -128.3964 -108.3328 350828.8296 -8.0899 -8.8747 PRESSURE: 46603500 232.4 -47.9646 400.613 -47.9646 -342.675 141.984 400.613 141.984 -280.231 GPRESSURE: 46603500 205.35 -85.3728 365.198 -31.0428 -263.326 265.238 162.939 28.3695 -299.669 PRESSAVG: 46603500 -33.9113 6.25061 -10.1612 6.25061 -15.4854 42.4548 -10.1612 42.4548 -10.3241 GPRESSAVG: 46603500 -34.5728 8.07154 -9.93309 7.89725 -15.6524 42.5821 -11.1032 41.4458 -8.12658 TIMING: 46603500 CPU: 73415.4, 0.00920829/step Wall: 73415.4, 0.00920829/step, 8.68776 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46603500 1901.8928 10473.9732 6846.3712 85.8139 -81647.5245 875.9860 0.0000 0.0000 24417.2520 -37046.2354 310.2976 -61463.4874 -36865.8428 309.8996 -130.1687 -119.2150 351436.1161 -19.9069 -19.4506 PRESSURE: 46604000 324.243 1.81876 74.824 1.81876 -210.03 476.048 74.824 476.048 228.278 GPRESSURE: 46604000 268.974 84.9014 218.097 68.3281 -211.285 347.877 156.591 340.337 289.703 PRESSAVG: 46604000 -33.597 -31.7496 46.6528 -31.7496 6.93977 44.4105 46.6528 44.4105 -7.60256 GPRESSAVG: 46604000 -34.1726 -32.6216 47.2833 -31.1712 4.84689 44.2615 48.1509 42.9443 -6.95422 TIMING: 46604000 CPU: 73420, 0.00920408/step Wall: 73420, 0.00920408/step, 8.68252 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46604000 1913.9064 10361.3402 6888.9571 86.3337 -81400.7782 578.5449 0.0000 0.0000 24286.6598 -37285.0360 308.6380 -61571.6958 -37096.3850 309.5505 114.1636 115.7975 351346.0905 -11.4199 -12.0933 LDB: ============= START OF LOAD BALANCING ============== 73423.4 LDB: ============== END OF LOAD BALANCING =============== 73423.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73423.4 LDB: ============= START OF LOAD BALANCING ============== 73423.7 LDB: Largest compute 3083 load 0.049275 is 15.1% of average load 0.327287 LDB: Average compute 0.011196 is 3.4% of average load 0.327287 LDB: TIME 73423.7 LOAD: AVG 0.327287 MAX 0.348846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73423.7 LOAD: AVG 0.327287 MAX 0.348846 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73423.7 LOAD: AVG 0.327287 MAX 0.344704 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73423.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73423.7 PRESSURE: 46604500 287.533 2.72046 150.057 2.72046 89.9665 -532.371 150.057 -532.371 255.049 GPRESSURE: 46604500 449.508 43.0383 184.562 31.5089 -93.1039 -451.966 135.094 -228.744 330.668 PRESSAVG: 46604500 -10.0915 -35.2071 1.91543 -35.2071 48.7107 -7.51605 1.91543 -7.51605 -10.4556 GPRESSAVG: 46604500 -7.87784 -37.5632 1.13126 -35.7734 48.6789 -7.09034 0.844346 -5.01732 -10.6951 TIMING: 46604500 CPU: 73424.6, 0.00922219/step Wall: 73424.6, 0.00922219/step, 8.69832 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46604500 1918.4361 10287.9661 6857.0561 86.1297 -81552.6628 643.4762 0.0000 0.0000 24463.9260 -37295.6726 310.8908 -61759.5986 -37118.6755 308.8010 210.8496 229.0242 350716.4714 9.3879 10.0353 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 236.663 -278.243 -314.606 -278.243 -9.10662 8.41535 -314.606 8.41535 -102.517 GPRESSURE: 46605000 174.348 -277.345 -254.501 -177.49 17.2596 67.5936 -412.09 73.0625 70.6254 PRESSAVG: 46605000 -13.9332 -64.1152 -47.9767 -64.1152 -29.7268 -2.47968 -47.9767 -2.47968 -35.6643 GPRESSAVG: 46605000 -16.2748 -64.2366 -46.2353 -62.6857 -29.6557 -3.87199 -47.7635 -3.65828 -34.8333 TIMING: 46605000 CPU: 73429.2, 0.00918092/step Wall: 73429.2, 0.00918092/step, 8.65812 hours remaining, 3926.589844 MB of memory 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 1883.5423 10259.5352 6858.0342 101.3866 -81388.4929 703.4490 0.0000 0.0000 24303.1735 -37279.3720 308.8479 -61582.5455 -37103.9505 308.5893 41.6796 87.4110 351002.8023 -26.4414 -26.9213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46605000 PRESSURE: 46605500 255.022 39.7533 -69.9441 39.7533 417.921 183.208 -69.9441 183.208 170.038 GPRESSURE: 46605500 382.704 65.3453 -162.339 -19.2024 380.897 69.6432 202.927 388.81 169.876 PRESSAVG: 46605500 -13.0168 -38.3701 14.7965 -38.3701 -6.54539 17.0532 14.7965 17.0532 22.6164 GPRESSAVG: 46605500 -11.2252 -36.7242 15.3446 -39.6324 -5.7669 16.728 14.9731 17.6138 20.7215 TIMING: 46605500 CPU: 73433.8, 0.009212/step Wall: 73433.8, 0.009212/step, 8.68614 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46605500 1908.9060 10443.4809 6942.4416 93.0260 -81446.0007 778.6074 0.0000 0.0000 24261.8320 -37017.7068 308.3225 -61279.5388 -36841.1757 309.2881 280.9936 311.1591 350116.6644 1.0181 1.2431 LDB: ============= START OF LOAD BALANCING ============== 73438.1 LDB: ============== END OF LOAD BALANCING =============== 73438.1 LDB: =============== DONE WITH MIGRATION ================ 73438.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73438.5 LDB: Largest compute 3083 load 0.046177 is 14.1% of average load 0.327871 LDB: Average compute 0.011212 is 3.4% of average load 0.327871 LDB: TIME 73438.5 LOAD: AVG 0.327871 MAX 0.353529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73438.5 LOAD: AVG 0.327871 MAX 0.353529 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73438.5 LOAD: AVG 0.327871 MAX 0.345619 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73438.5 LDB: =============== DONE WITH MIGRATION ================ 73438.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46606000 239.491 -23.1343 172.089 -23.1343 287.19 54.3273 172.089 54.3273 -195.677 GPRESSURE: 46606000 275.597 -108.865 343.84 -61.9045 296.911 11.7212 103.177 90.7357 -277.345 PRESSAVG: 46606000 -28.4097 -38.2812 21.075 -38.2812 29.144 -37.3476 21.075 -37.3476 -60.5901 GPRESSAVG: 46606000 -27.3052 -38.9513 18.8873 -37.6947 29.0458 -38.6415 20.6546 -39.6749 -61.9767 TIMING: 46606000 CPU: 73438.4, 0.00924887/step Wall: 73438.4, 0.00924888/step, 8.71963 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46606000 1877.4922 10493.6387 6880.2634 101.9612 -81247.3237 510.9667 0.0000 0.0000 24351.8543 -37031.1472 309.4665 -61383.0016 -36862.5561 309.5794 110.3348 98.3878 350970.4420 -19.9519 -20.0787 PRESSURE: 46606500 -386.01 160.374 145.14 160.374 30.9867 326.548 145.14 326.548 344.46 GPRESSURE: 46606500 -311.585 190.703 228.292 278.144 134.609 197.604 0.498103 401.885 234.397 PRESSAVG: 46606500 -5.79462 -54.516 34.6099 -54.516 -20.0474 28.5076 34.6099 28.5076 9.29417 GPRESSAVG: 46606500 -5.27699 -54.8006 35.3572 -50.2685 -21.0264 29.0038 32.5014 29.1466 7.88315 TIMING: 46606500 CPU: 73443, 0.00922124/step Wall: 73443, 0.00922124/step, 8.6923 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46606500 1933.1079 10553.4664 6884.8643 86.5302 -81206.0597 665.9099 0.0000 0.0000 24322.0603 -36760.1208 309.0879 -61082.1811 -36589.3997 310.6456 -3.5211 19.1403 351310.4431 -5.5159 -6.1401 PRESSURE: 46607000 -116.632 19.5476 124.401 19.5476 -224.641 171.802 124.401 171.802 191.048 GPRESSURE: 46607000 14.5456 -92.0484 -9.9404 14.4853 -295.696 147.681 146.822 167.134 169.347 PRESSAVG: 46607000 9.80174 -4.66941 -44.3556 -4.66941 -11.7531 38.9465 -44.3556 38.9465 -21.3782 GPRESSAVG: 46607000 9.85733 -5.66774 -46.1155 -5.13394 -12.7474 39.9876 -43.779 38.5674 -19.9023 TIMING: 46607000 CPU: 73447.6, 0.00918334/step Wall: 73447.6, 0.00918334/step, 8.6553 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46607000 1920.7952 10511.2598 6891.3300 89.1532 -81057.7693 602.4554 0.0000 0.0000 24322.0101 -36720.7656 309.0873 -61042.7757 -36556.1909 311.8545 -50.0749 -37.2676 352218.2802 -7.7765 -7.5975 LDB: ============= START OF LOAD BALANCING ============== 73452.8 LDB: ============== END OF LOAD BALANCING =============== 73452.8 LDB: =============== DONE WITH MIGRATION ================ 73452.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73453.2 LDB: Largest compute 282 load 0.045220 is 13.8% of average load 0.327374 LDB: Average compute 0.011190 is 3.4% of average load 0.327374 LDB: TIME 73453.2 LOAD: AVG 0.327374 MAX 0.349869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73453.2 LOAD: AVG 0.327374 MAX 0.349869 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73453.2 LOAD: AVG 0.327374 MAX 0.345125 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73453.2 LDB: =============== DONE WITH MIGRATION ================ 73453.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46607500 -89.1854 8.25596 275.615 8.25596 -624.303 259.604 275.615 259.604 -133.812 GPRESSURE: 46607500 37.7981 96.281 156.308 33.0412 -520.733 138.198 120.604 310.036 -258.328 PRESSAVG: 46607500 20.0286 -38.0306 25.412 -38.0306 1.0823 -32.0452 25.412 -32.0452 8.71399 GPRESSAVG: 46607500 21.03 -36.016 26.9515 -37.5974 1.46256 -31.3584 23.2547 -33.3212 6.06932 TIMING: 46607500 CPU: 73452.2, 0.00917039/step Wall: 73452.2, 0.00917039/step, 8.64182 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46607500 1913.0483 10568.6284 6933.9501 102.0457 -81223.8603 580.5357 0.0000 0.0000 24470.4590 -36655.1933 310.9738 -61125.6523 -36480.1399 311.8502 -282.4337 -247.0875 351112.3809 9.9416 9.5206 PRESSURE: 46608000 -6.61643 -205.268 26.6964 -205.268 769.662 -427.389 26.6964 -427.389 -163.921 GPRESSURE: 46608000 56.8662 -207.837 -39.9899 -225.72 782.361 -385.059 -27.5062 -406.297 -175.791 PRESSAVG: 46608000 -40.3646 -14.6606 -19.3921 -14.6606 11.5464 -25.4983 -19.3921 -25.4983 -15.72 GPRESSAVG: 46608000 -40.8587 -16.2174 -18.4923 -15.2734 13.9758 -24.9315 -19.7994 -25.2415 -16.4739 TIMING: 46608000 CPU: 73456.8, 0.00919908/step Wall: 73456.8, 0.00919908/step, 8.66758 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46608000 1875.3409 10471.0321 6880.1665 82.6948 -81577.5799 833.2865 0.0000 0.0000 24603.4599 -36831.5992 312.6640 -61435.0591 -36648.8839 311.2724 199.7081 221.1453 351359.6564 -14.8461 -14.4523 PRESSURE: 46608500 -102.422 112.897 450.454 112.897 -52.1172 157.257 450.454 157.257 209.761 GPRESSURE: 46608500 -82.0207 71.6265 452.303 105.767 -11.4786 132.56 313.552 146.816 206.524 PRESSAVG: 46608500 54.1484 -21.1125 -0.627498 -21.1125 -39.41 -23.9563 -0.627498 -23.9563 -20.2414 GPRESSAVG: 46608500 53.2544 -22.0384 -0.858045 -21.3484 -36.9715 -24.906 -0.275512 -22.8817 -20.8395 TIMING: 46608500 CPU: 73461.4, 0.009185/step Wall: 73461.4, 0.009185/step, 8.65303 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46608500 1910.1927 10503.7193 6884.4383 98.4270 -81479.7151 654.9250 0.0000 0.0000 24340.3997 -37087.6131 309.3210 -61428.0128 -36906.0800 311.1237 18.4074 37.6751 351375.7732 -1.8343 -1.5189 LDB: ============= START OF LOAD BALANCING ============== 73467.5 LDB: ============== END OF LOAD BALANCING =============== 73467.5 LDB: =============== DONE WITH MIGRATION ================ 73467.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73467.9 LDB: Largest compute 3083 load 0.046738 is 14.3% of average load 0.327203 LDB: Average compute 0.011176 is 3.4% of average load 0.327203 LDB: TIME 73467.9 LOAD: AVG 0.327203 MAX 0.36398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73467.9 LOAD: AVG 0.327203 MAX 0.36398 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73467.9 LOAD: AVG 0.327203 MAX 0.344141 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73467.9 LDB: =============== DONE WITH MIGRATION ================ 73467.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46609000 35.5864 -227.086 -121.793 -227.086 -378.883 -60.7204 -121.793 -60.7204 24.2472 GPRESSURE: 46609000 -4.10941 -115.812 -222.019 -208.599 -224.334 102.747 -15.0998 126.356 -28.588 PRESSAVG: 46609000 -16.7937 -68.1979 -43.4013 -68.1979 -1.03787 -9.13765 -43.4013 -9.13765 -13.9515 GPRESSAVG: 46609000 -16.4912 -68.6638 -43.1573 -67.0896 -1.91377 -10.0162 -41.6465 -8.25519 -14.3091 TIMING: 46609000 CPU: 73466, 0.00926286/step Wall: 73466, 0.00926286/step, 8.7251 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46609000 1899.0302 10402.1688 6919.0935 90.9887 -81304.9664 623.8137 0.0000 0.0000 24107.2221 -37262.6495 306.3577 -61369.8716 -37081.6808 308.9897 -106.3497 -85.6771 352073.9960 -10.5944 -10.9047 PRESSURE: 46609500 314.312 -416.915 37.978 -416.915 178.014 -69.0579 37.978 -69.0579 -184.199 GPRESSURE: 46609500 213.254 -539.672 -47.0302 -397.441 387.886 -80.308 -24.7295 -169.306 -255.137 PRESSAVG: 46609500 12.5314 -51.5657 -40.2454 -51.5657 -68.4453 13.1327 -40.2454 13.1327 14.0656 GPRESSAVG: 46609500 12.9037 -52.5479 -39.7708 -51.6025 -65.8123 14.6811 -42.1753 12.2441 14.6985 TIMING: 46609500 CPU: 73470.6, 0.00925834/step Wall: 73470.6, 0.00925834/step, 8.71956 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46609500 1843.6151 10423.7600 6825.2649 90.8176 -81608.2233 819.0411 0.0000 0.0000 24555.8659 -37049.8587 312.0591 -61605.7245 -36881.0295 309.9630 102.7089 115.3343 350192.0344 -13.9494 -12.7367 WRITING COORDINATES TO DCD FILE AT STEP 46610000 WRITING COORDINATES TO RESTART FILE AT STEP 46610000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46610000 600.088 -22.1324 -649.634 -22.1324 57.9341 59.1914 -649.634 59.1914 -58.1065 GPRESSURE: 46610000 537.028 -149.425 -566.84 -228.374 124.606 -90.0454 -437.659 21.9497 -41.387 PRESSAVG: 46610000 5.51311 -92.9117 -35.1208 -92.9117 -0.987717 24.5836 -35.1208 24.5836 -25.2171 GPRESSAVG: 46610000 3.16693 -93.2524 -34.4056 -93.0489 -2.54398 24.6764 -34.5242 23.3302 -25.2159 TIMING: 46610000 CPU: 73475.3, 0.00926489/step Wall: 73475.3, 0.00926489/step, 8.72444 hours remaining, 3926.589844 MB of memory 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 1836.0553 10473.1517 6892.2859 86.3217 -81315.5847 692.7332 0.0000 0.0000 24422.9495 -36912.0873 310.3700 -61335.0368 -36739.0819 310.4806 199.9718 206.7489 350777.6653 -6.8972 -8.1977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46610000 WRITING VELOCITIES TO RESTART FILE AT STEP 46610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46610500 -109.309 84.0215 -117.081 84.0215 -275.679 11.7387 -117.081 11.7387 593.955 GPRESSURE: 46610500 -30.3871 22.5318 92.6064 -54.6177 -198.543 45.7561 -53.3725 -36.9845 489.412 PRESSAVG: 46610500 23.5506 -50.6845 -26.6289 -50.6845 -46.7884 -10.0205 -26.6289 -10.0205 0.329927 GPRESSAVG: 46610500 23.8563 -49.6537 -25.4726 -51.1119 -47.4858 -11.8103 -25.892 -8.28181 -0.105996 TIMING: 46610500 CPU: 73479.9, 0.00919767/step Wall: 73479.9, 0.00919767/step, 8.65986 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46610500 1938.2042 10610.4610 6924.8017 97.3381 -81450.3844 681.8333 0.0000 0.0000 24237.1524 -36960.5937 308.0089 -61197.7462 -36789.6357 309.8479 69.6559 86.8271 350807.3153 -7.6359 -7.9118 LDB: ============= START OF LOAD BALANCING ============== 73482.3 LDB: ============== END OF LOAD BALANCING =============== 73482.3 LDB: =============== DONE WITH MIGRATION ================ 73482.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73482.7 LDB: Largest compute 454 load 0.042958 is 13.1% of average load 0.328221 LDB: Average compute 0.011203 is 3.4% of average load 0.328221 LDB: TIME 73482.7 LOAD: AVG 0.328221 MAX 0.358766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73482.7 LOAD: AVG 0.328221 MAX 0.358766 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73482.7 LOAD: AVG 0.328221 MAX 0.345916 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73482.7 LDB: =============== DONE WITH MIGRATION ================ 73482.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46611000 -125.938 -161.299 -428.192 -161.299 -105.234 -13.8718 -428.192 -13.8718 274.7 GPRESSURE: 46611000 -11.2742 -74.8578 -394.996 -177.29 -199.664 22.4792 -336.77 17.0738 239.923 PRESSAVG: 46611000 29.1239 6.01915 -14.8966 6.01915 -43.0481 -31.6443 -14.8966 -31.6443 5.31682 GPRESSAVG: 46611000 29.3912 4.36296 -14.7214 6.05929 -43.4303 -30.9332 -15.2146 -30.9302 4.41589 TIMING: 46611000 CPU: 73484.5, 0.00923186/step Wall: 73484.5, 0.00923186/step, 8.69077 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46611000 1906.6734 10489.2607 6892.8610 99.8136 -81542.2412 870.2881 0.0000 0.0000 24387.7220 -36895.6225 309.9223 -61283.3445 -36715.7757 309.9659 14.5094 9.6613 351613.5609 -2.8691 -3.2078 PRESSURE: 46611500 148.794 178.892 -11.568 178.892 810.698 27.9677 -11.568 27.9677 354.63 GPRESSURE: 46611500 179.529 178.544 217.75 115.458 709.583 25.9126 -154.374 -7.86738 514.992 PRESSAVG: 46611500 29.7243 -4.27298 -9.06059 -4.27298 -29.2066 -3.2007 -9.06059 -3.20069 2.17994 GPRESSAVG: 46611500 26.9834 -2.80254 -8.33402 -3.27795 -29.2764 -2.48159 -10.1959 -4.66772 1.93878 TIMING: 46611500 CPU: 73489.1, 0.00916583/step Wall: 73489.1, 0.00916583/step, 8.62734 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46611500 1905.9971 10494.6180 6847.9702 88.3613 -81425.5975 808.3776 0.0000 0.0000 24375.2061 -36905.0673 309.7633 -61280.2734 -36726.8789 310.9907 438.0406 468.0349 352209.6233 0.8992 -0.1181 PRESSURE: 46612000 182.805 38.2424 -47.6034 38.2424 107.963 -366.341 -47.6034 -366.341 -148.611 GPRESSURE: 46612000 73.3516 -209.685 -75.9188 -121.474 209.161 -452.719 7.80658 -272.626 -76.5342 PRESSAVG: 46612000 -48.4581 33.3735 -34.3164 33.3735 57.8682 -31.8848 -34.3164 -31.8848 5.52101 GPRESSAVG: 46612000 -47.695 32.365 -33.7936 31.2835 57.322 -32.0818 -33.7652 -31.6153 4.04207 TIMING: 46612000 CPU: 73493.7, 0.00922862/step Wall: 73493.7, 0.00922862/step, 8.68516 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46612000 1874.5374 10548.7685 6894.8442 93.5191 -81579.0519 604.9192 0.0000 0.0000 24353.2292 -37209.2343 309.4840 -61562.4635 -37037.4253 310.0077 47.3857 68.6593 351258.3455 4.9770 4.5564 LDB: ============= START OF LOAD BALANCING ============== 73497.1 LDB: ============== END OF LOAD BALANCING =============== 73497.1 LDB: =============== DONE WITH MIGRATION ================ 73497.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73497.4 LDB: Largest compute 3083 load 0.046466 is 14.1% of average load 0.328528 LDB: Average compute 0.011224 is 3.4% of average load 0.328528 LDB: TIME 73497.4 LOAD: AVG 0.328528 MAX 0.355004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73497.5 LOAD: AVG 0.328528 MAX 0.355004 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73497.5 LOAD: AVG 0.328528 MAX 0.346144 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73497.5 LDB: =============== DONE WITH MIGRATION ================ 73497.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46612500 64.9061 33.5067 78.4174 33.5067 235.888 208.801 78.4174 208.801 -38.1551 GPRESSURE: 46612500 -78.5516 -25.3574 144.058 -44.212 419.814 29.3717 19.245 146.49 -44.2126 PRESSAVG: 46612500 -27.9406 -49.4676 -24.0964 -49.4676 31.1849 -81.5673 -24.0964 -81.5673 33.1155 GPRESSAVG: 46612500 -29.0423 -47.8301 -23.9898 -46.5626 32.2037 -84.5401 -25.108 -82.3602 33.6072 TIMING: 46612500 CPU: 73498.3, 0.00924777/step Wall: 73498.3, 0.00924776/step, 8.70189 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46612500 1900.5099 10598.6870 6838.2596 100.1531 -81232.1488 635.7694 0.0000 0.0000 24300.5661 -36858.2038 308.8148 -61158.7699 -36682.8710 310.2993 87.5465 99.0164 350655.5982 12.1199 12.2562 PRESSURE: 46613000 180.689 -286.82 -29.6008 -286.82 659.21 -210.826 -29.6008 -210.826 124.108 GPRESSURE: 46613000 329.306 -147.733 -93.2492 -395.897 563.109 -133.803 95.7733 -81.358 202.96 PRESSAVG: 46613000 -101.713 -93.6995 -60.494 -93.6995 34.9824 -17.7923 -60.494 -17.7923 14.0121 GPRESSAVG: 46613000 -102.309 -92.9821 -61.5841 -92.2401 32.6263 -16.7356 -58.7368 -19.0923 14.4899 TIMING: 46613000 CPU: 73502.9, 0.00922587/step Wall: 73502.9, 0.00922588/step, 8.68001 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46613000 1853.2445 10465.4937 6905.4324 97.2987 -81520.9792 858.3729 0.0000 0.0000 24342.7847 -36998.3523 309.3513 -61341.1371 -36821.4720 310.2996 321.3357 365.1251 350768.7756 -17.5730 -18.3975 PRESSURE: 46613500 -170.425 134.819 -60.7995 134.819 -158.851 -103.453 -60.7995 -103.453 -169.106 GPRESSURE: 46613500 7.25899 151.622 -0.921176 33.5378 -143.172 -254.697 -3.4789 -70.0051 -306.606 PRESSAVG: 46613500 -12.0774 -59.2486 -60.2281 -59.2486 -42.3405 19.7202 -60.2281 19.7202 5.26339 GPRESSAVG: 46613500 -10.6488 -59.3766 -60.5875 -60.8619 -43.5237 19.3242 -60.1925 18.2747 5.5806 TIMING: 46613500 CPU: 73507.5, 0.00918416/step Wall: 73507.5, 0.00918415/step, 8.63948 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46613500 1858.4537 10453.1724 6933.9106 88.6706 -81642.1455 826.8576 0.0000 0.0000 24413.4462 -37067.6343 310.2493 -61481.0805 -36883.1662 309.8349 -166.1270 -147.5066 349997.8168 -16.3849 -16.1973 LDB: ============= START OF LOAD BALANCING ============== 73511.8 LDB: ============== END OF LOAD BALANCING =============== 73511.8 LDB: =============== DONE WITH MIGRATION ================ 73511.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73512.2 LDB: Largest compute 3083 load 0.045973 is 14.0% of average load 0.328197 LDB: Average compute 0.011213 is 3.4% of average load 0.328197 LDB: TIME 73512.2 LOAD: AVG 0.328197 MAX 0.349989 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73512.2 LOAD: AVG 0.328197 MAX 0.349989 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73512.2 LOAD: AVG 0.328197 MAX 0.345728 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73512.2 LDB: =============== DONE WITH MIGRATION ================ 73512.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46614000 205.888 -100.965 -50.0746 -100.965 648.217 -112.47 -50.0746 -112.47 451.393 GPRESSURE: 46614000 275.416 46.6616 -31.4837 -370.144 662.743 -201.686 -107.685 -71.4001 386.332 PRESSAVG: 46614000 16.9247 -65.7964 -21.1217 -65.7964 -26.7802 7.01563 -21.1217 7.01563 3.3177 GPRESSAVG: 46614000 17.6117 -65.2087 -19.5644 -66.251 -26.5493 4.80843 -21.7604 7.28715 3.60304 TIMING: 46614000 CPU: 73512.1, 0.0092463/step Wall: 73512.1, 0.0092463/step, 8.69666 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46614000 1884.9845 10441.0702 6894.8713 83.0078 -81381.6826 839.1588 0.0000 0.0000 24336.0930 -36902.4972 309.2662 -61238.5902 -36725.9268 310.5145 435.1662 441.4969 349054.4254 -2.1793 -1.7782 PRESSURE: 46614500 -701.816 -337.307 -220.908 -337.307 166.148 10.636 -220.908 10.636 -617.883 GPRESSURE: 46614500 -651.231 -220.395 -21.105 -287.339 188.61 46.8671 -292.799 -54.477 -645.72 PRESSAVG: 46614500 -39.8052 -53.4829 8.1616 -53.4829 88.6875 49.7894 8.1616 49.7894 2.03258 GPRESSAVG: 46614500 -40.4945 -54.0843 6.8537 -53.3335 90.084 50.2185 10.8629 50.649 -0.299797 TIMING: 46614500 CPU: 73516.8, 0.00923778/step Wall: 73516.8, 0.00923778/step, 8.68736 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46614500 1918.8568 10475.4118 6886.6290 78.1434 -81595.1736 580.9594 0.0000 0.0000 24570.7484 -37084.4248 312.2483 -61655.1732 -36902.4766 310.5360 -384.5171 -369.4471 350172.4292 16.9716 16.4299 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 217.197 212.304 -407.488 212.304 623.494 -195.845 -407.488 -195.845 299.619 GPRESSURE: 46615000 260.359 269.798 -455.62 141.427 573.962 -127.349 -438.983 -149.749 370.402 PRESSAVG: 46615000 26.7987 -2.44092 18.1617 -2.44092 14.5445 -6.8122 18.1617 -6.8122 -29.8535 GPRESSAVG: 46615000 27.0483 -0.189182 17.791 -1.43241 14.1084 -6.23074 19.4902 -7.48032 -28.4053 TIMING: 46615000 CPU: 73521.4, 0.00935385/step Wall: 73521.4, 0.00935385/step, 8.79522 hours remaining, 3926.589844 MB of memory 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 1855.4155 10463.4874 6861.8006 67.9296 -81417.1135 626.8902 0.0000 0.0000 24392.6167 -37148.9735 309.9845 -61541.5902 -36969.0283 309.4933 380.1034 401.5744 349430.8099 3.8299 4.2505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46615000 LDB: ============= START OF LOAD BALANCING ============== 73526.7 LDB: ============== END OF LOAD BALANCING =============== 73526.7 LDB: =============== DONE WITH MIGRATION ================ 73526.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73527.1 LDB: Largest compute 3083 load 0.043569 is 13.2% of average load 0.328935 LDB: Average compute 0.011226 is 3.4% of average load 0.328935 LDB: TIME 73527.1 LOAD: AVG 0.328935 MAX 0.353639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73527.1 LOAD: AVG 0.328935 MAX 0.353639 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73527.1 LOAD: AVG 0.328935 MAX 0.34649 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73527.1 LDB: =============== DONE WITH MIGRATION ================ 73527.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46615500 166.739 195.936 -82.2042 195.936 -194.181 158.352 -82.2042 158.352 -127.136 GPRESSURE: 46615500 209.276 114.056 -138.153 113.198 -198.415 116.754 -257.564 200.74 -66.6532 PRESSAVG: 46615500 -25.2824 -14.4133 32.0397 -14.4133 -22.0968 -33.5047 32.0397 -33.5047 1.34194 GPRESSAVG: 46615500 -25.9632 -16.6582 35.7651 -13.2755 -22.0508 -32.8352 34.7444 -32.7959 1.84732 TIMING: 46615500 CPU: 73526.1, 0.00927544/step Wall: 73526.1, 0.00927544/step, 8.72021 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46615500 1914.7784 10396.1905 6841.9299 87.7409 -81569.8195 728.3934 0.0000 0.0000 24390.6242 -37210.1620 309.9592 -61600.7862 -37029.9449 309.9390 -51.5259 -18.5973 350494.0345 -15.3457 -15.3889 PRESSURE: 46616000 223.355 251.45 -406.346 251.45 715.589 -102.462 -406.346 -102.462 -123.626 GPRESSURE: 46616000 303.954 298.054 -444.977 205.539 861.044 -219.84 -498.286 -93.9698 -273.925 PRESSAVG: 46616000 23.5652 33.167 -51.6664 33.167 -4.49141 20.7901 -51.6664 20.7901 -37.5703 GPRESSAVG: 46616000 25.1421 32.9268 -52.8017 34.2297 -4.90668 20.8434 -53.1342 19.4253 -38.9934 TIMING: 46616000 CPU: 73530.7, 0.00923616/step Wall: 73530.7, 0.00923616/step, 8.68199 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46616000 1938.8550 10433.2170 6932.7784 95.6594 -81518.8583 717.7244 0.0000 0.0000 24382.2981 -37018.3259 309.8534 -61400.6240 -36837.4925 309.7715 271.7729 297.0243 351046.1073 -6.1655 -6.2527 PRESSURE: 46616500 304.044 24.8465 -93.9559 24.8465 266.677 -71.4985 -93.9559 -71.4985 376.203 GPRESSURE: 46616500 329.129 86.7123 -118.128 57.8706 244.478 -52.2082 -79.5795 33.0325 456.383 PRESSAVG: 46616500 -40.3141 -45.0146 -65.3061 -45.0146 56.664 16.5977 -65.3061 16.5977 -3.63826 GPRESSAVG: 46616500 -40.3523 -41.1905 -64.7863 -46.2038 58.3807 15.9925 -65.6691 19.1254 -3.62001 TIMING: 46616500 CPU: 73535.3, 0.00923434/step Wall: 73535.3, 0.00923434/step, 8.679 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46616500 1879.2808 10427.1310 6958.3642 89.0647 -81354.8031 645.5350 0.0000 0.0000 24594.8288 -36760.5985 312.5543 -61355.4273 -36575.8862 310.5240 315.6411 343.3301 350992.0669 4.2372 4.8028 LDB: ============= START OF LOAD BALANCING ============== 73541.4 LDB: ============== END OF LOAD BALANCING =============== 73541.4 LDB: =============== DONE WITH MIGRATION ================ 73541.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73541.8 LDB: Largest compute 3083 load 0.043472 is 13.3% of average load 0.327072 LDB: Average compute 0.011188 is 3.4% of average load 0.327072 LDB: TIME 73541.8 LOAD: AVG 0.327072 MAX 0.349398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73541.8 LOAD: AVG 0.327072 MAX 0.349398 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73541.8 LOAD: AVG 0.327072 MAX 0.343773 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73541.8 LDB: =============== DONE WITH MIGRATION ================ 73541.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46617000 -180.232 192.746 -141.556 192.746 -22.2697 -107.243 -141.556 -107.243 -384.568 GPRESSURE: 46617000 -196.468 107.867 -119.023 93.3662 -18.463 -47.8888 -82.3301 -151.981 -301.417 PRESSAVG: 46617000 -9.19371 -13.0755 -6.72615 -13.0755 21.4633 -6.10725 -6.72615 -6.10725 18.7065 GPRESSAVG: 46617000 -9.73724 -13.2074 -9.69367 -13.8501 21.2646 -6.93947 -5.06703 -8.29166 19.6732 TIMING: 46617000 CPU: 73539.9, 0.00918762/step Wall: 73539.9, 0.00918762/step, 8.63381 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46617000 1926.6851 10309.8274 6896.3006 87.9655 -81122.2911 556.8045 0.0000 0.0000 24532.4374 -36812.2706 311.7614 -61344.7080 -36629.8944 310.9803 -195.6899 -172.1159 351459.9030 10.3254 10.4002 PRESSURE: 46617500 -342.588 552.119 76.8905 552.119 97.6947 -70.2834 76.8905 -70.2834 -381.162 GPRESSURE: 46617500 -167.01 570.022 61.0547 470.661 42.4581 82.9609 -0.610526 71.7764 -449.862 PRESSAVG: 46617500 -18.3065 27.8395 -52.9491 27.8395 45.4324 9.02215 -52.9491 9.02215 -7.97102 GPRESSAVG: 46617500 -17.5982 29.6046 -51.2961 27.4171 46.193 9.48739 -53.8877 10.8897 -9.37202 TIMING: 46617500 CPU: 73544.5, 0.00918773/step Wall: 73544.5, 0.00918773/step, 8.63264 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46617500 1943.9392 10483.7115 6906.3662 104.8137 -80908.9747 442.2219 0.0000 0.0000 24485.7150 -36542.2072 311.1677 -61027.9221 -36369.0647 311.8637 -208.6849 -191.4711 352442.3163 6.3850 6.4076 PRESSURE: 46618000 -168.809 -280.334 262.185 -280.334 -530.62 -543.622 262.185 -543.622 281.409 GPRESSURE: 46618000 -136.485 -221.592 202.949 -143.678 -393.633 -277.818 249.376 -346.327 218.854 PRESSAVG: 46618000 82.392 19.968 37.2728 19.968 8.65471 -19.301 37.2728 -19.301 -2.09669 GPRESSAVG: 46618000 81.5748 20.9844 39.1231 19.522 11.735 -21.1714 35.7479 -20.6757 -2.18688 TIMING: 46618000 CPU: 73549.1, 0.00928281/step Wall: 73549.1, 0.00928281/step, 8.72069 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46618000 1878.0517 10464.0206 6907.9745 86.5563 -81367.5697 626.4775 0.0000 0.0000 24357.2661 -37047.2231 309.5353 -61404.4892 -36871.0712 310.8651 -139.3399 -103.7550 350747.3043 29.6500 30.3743 PRESSURE: 46618500 176.038 196.511 -66.3741 196.511 39.2301 -63.823 -66.3741 -63.823 723.452 GPRESSURE: 46618500 234.142 270.041 -141.797 129.079 153.825 -18.6595 -179.437 -78.3854 649.095 PRESSAVG: 46618500 -81.5225 39.1147 44.1887 39.1147 42.6896 81.0391 44.1887 81.0391 -17.1026 GPRESSAVG: 46618500 -82.3071 35.7122 42.4859 39.6546 42.4846 80.1111 44.9574 79.6706 -17.2535 TIMING: 46618500 CPU: 73553.8, 0.00925465/step Wall: 73553.8, 0.00925465/step, 8.69294 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46618500 1876.1143 10554.7001 6914.3963 93.5228 -81058.9311 360.0739 0.0000 0.0000 24286.8875 -36973.2361 308.6409 -61260.1237 -36807.1219 309.6055 312.9068 345.6872 350302.0351 -18.6451 -19.0254 LDB: ============= START OF LOAD BALANCING ============== 73556.2 LDB: ============== END OF LOAD BALANCING =============== 73556.2 LDB: =============== DONE WITH MIGRATION ================ 73556.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73556.6 LDB: Largest compute 454 load 0.044666 is 13.6% of average load 0.328967 LDB: Average compute 0.011234 is 3.4% of average load 0.328967 LDB: TIME 73556.6 LOAD: AVG 0.328967 MAX 0.356824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73556.6 LOAD: AVG 0.328967 MAX 0.356824 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73556.6 LOAD: AVG 0.328967 MAX 0.346698 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73556.6 LDB: =============== DONE WITH MIGRATION ================ 73556.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46619000 259.473 100.164 -238.891 100.164 -121.325 -51.7468 -238.891 -51.7468 55.7005 GPRESSURE: 46619000 322.917 57.2755 -126.772 69.4669 -104.609 187.487 -161.842 -113.971 33.1387 PRESSAVG: 46619000 8.49335 30.965 46.2501 30.965 29.5394 37.5338 46.2501 37.5338 -4.30148 GPRESSAVG: 46619000 7.45537 32.5684 48.0203 30.0171 30.1972 34.6216 47.5954 37.3488 -4.81361 TIMING: 46619000 CPU: 73558.4, 0.00925485/step Wall: 73558.4, 0.00925485/step, 8.69184 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46619000 1897.3943 10395.5721 6877.6668 87.9781 -81332.6275 673.0661 0.0000 0.0000 24533.4670 -36867.4831 311.7745 -61400.9501 -36695.6583 310.7657 64.6163 83.8158 351062.9889 11.2438 10.9463 PRESSURE: 46619500 1029.13 535.414 -63.2367 535.414 762.946 -119.113 -63.2367 -119.113 1074.72 GPRESSURE: 46619500 887.148 497.718 -49.6955 690.141 1070.03 -120.269 28.1279 -22.4341 1022.05 PRESSAVG: 46619500 -62.3562 -3.66179 14.5393 -3.66179 54.6957 -16.6467 14.5393 -16.6467 -11.3469 GPRESSAVG: 46619500 -62.1973 -3.70144 12.5872 -4.84304 54.3987 -16.2298 14.0311 -17.6884 -10.5921 TIMING: 46619500 CPU: 73563, 0.00925953/step Wall: 73563, 0.00925953/step, 8.69495 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46619500 1929.2038 10264.2234 6868.2394 77.6595 -81463.6196 837.5706 0.0000 0.0000 24432.9085 -37053.8143 310.4966 -61486.7228 -36875.9236 310.7323 955.5961 993.0757 348756.7985 -6.3358 -6.1302 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 -18.8047 2.59863 64.8297 2.59863 327.039 393.386 64.8297 393.386 577.131 GPRESSURE: 46620000 151.023 106.953 -151.742 103.824 236.483 300.061 181.389 300.631 550.533 PRESSAVG: 46620000 -52.5854 33.7386 -12.867 33.7386 18.8634 108.882 -12.867 108.882 35.1319 GPRESSAVG: 46620000 -52.2391 34.5348 -13.4505 33.0874 16.8986 109.065 -13.5067 109.073 34.3633 TIMING: 46620000 CPU: 73567.7, 0.00925742/step Wall: 73567.7, 0.00925742/step, 8.69169 hours remaining, 3926.589844 MB of memory 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 1930.8969 10588.1648 6951.8477 90.0482 -81732.0263 818.9282 0.0000 0.0000 24424.0187 -36928.1218 310.3836 -61352.1405 -36755.5698 309.6390 295.1216 312.6798 348956.9960 0.4700 -0.3257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46620000 LDB: ============= START OF LOAD BALANCING ============== 73571 LDB: ============== END OF LOAD BALANCING =============== 73571 LDB: =============== DONE WITH MIGRATION ================ 73571 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73571.4 LDB: Largest compute 3083 load 0.048760 is 14.8% of average load 0.328653 LDB: Average compute 0.011202 is 3.4% of average load 0.328653 LDB: TIME 73571.4 LOAD: AVG 0.328653 MAX 0.353001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73571.4 LOAD: AVG 0.328653 MAX 0.353001 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73571.4 LOAD: AVG 0.328653 MAX 0.345956 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73571.4 LDB: =============== DONE WITH MIGRATION ================ 73571.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46620500 201.894 -160.019 287.506 -160.019 369.67 227.498 287.506 227.498 261.752 GPRESSURE: 46620500 110.788 -79.4745 328.198 -39.0387 485.546 272.759 36.0555 101.06 352.244 PRESSAVG: 46620500 56.0871 16.1346 40.4241 16.1346 -34.0499 68.8281 40.4241 68.8281 -8.34456 GPRESSAVG: 46620500 56.5878 14.5509 40.6763 16.4958 -33.6681 69.0506 37.9599 68.7879 -8.10385 TIMING: 46620500 CPU: 73572.3, 0.00932715/step Wall: 73572.3, 0.00932715/step, 8.75586 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46620500 1906.3701 10532.0602 6936.0206 91.1535 -81488.8628 607.8574 0.0000 0.0000 24377.6958 -37037.7051 309.7949 -61415.4009 -36852.9021 310.5055 277.7723 316.1927 349996.0147 4.5642 4.9386 PRESSURE: 46621000 68.8657 351.054 566.247 351.054 -14.2568 -295.837 566.247 -295.837 -337.238 GPRESSURE: 46621000 13.6835 335.634 712.251 439.817 90.1022 -236.168 527.502 -148.725 -299.498 PRESSAVG: 46621000 1.52589 -6.71251 31.9885 -6.71251 29.2901 59.2784 31.9885 59.2784 -6.5037 GPRESSAVG: 46621000 0.146401 -8.6459 33.5497 -4.85297 31.4701 57.779 33.5559 59.2527 -7.83546 TIMING: 46621000 CPU: 73576.9, 0.00922942/step Wall: 73576.9, 0.00922942/step, 8.66284 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46621000 1869.5228 10435.7113 6900.4935 98.1301 -81314.1303 561.6005 0.0000 0.0000 24574.5101 -36874.1620 312.2961 -61448.6720 -36694.6689 311.1069 -94.2098 -65.2373 350576.1586 8.1041 7.9270 PRESSURE: 46621500 244.3 -188.722 -47.2094 -188.722 240.63 132.399 -47.2094 132.399 -172.324 GPRESSURE: 46621500 328.521 -339.431 -24.2918 -273.253 298.544 -67.0294 -141.559 120.62 -288.753 PRESSAVG: 46621500 -18.0527 -7.35774 25.6601 -7.35774 2.04141 30.1608 25.6601 30.1608 27.2643 GPRESSAVG: 46621500 -18.2415 -7.48393 26.8056 -8.87677 2.78642 29.5689 25.9519 29.1621 26.0875 TIMING: 46621500 CPU: 73581.5, 0.00915135/step Wall: 73581.5, 0.00915135/step, 8.58829 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46621500 1917.4670 10616.5768 6866.2422 80.1001 -81895.2833 765.2508 0.0000 0.0000 24471.1898 -37178.4564 310.9831 -61649.6463 -37004.1868 310.3951 104.2023 112.7707 350052.0131 3.7510 3.5442 LDB: ============= START OF LOAD BALANCING ============== 73585.8 LDB: ============== END OF LOAD BALANCING =============== 73585.8 LDB: =============== DONE WITH MIGRATION ================ 73585.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73586.2 LDB: Largest compute 3083 load 0.043062 is 13.1% of average load 0.327642 LDB: Average compute 0.011198 is 3.4% of average load 0.327642 LDB: TIME 73586.2 LOAD: AVG 0.327642 MAX 0.350177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73586.2 LOAD: AVG 0.327642 MAX 0.350177 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73586.2 LOAD: AVG 0.327642 MAX 0.345439 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73586.2 LDB: =============== DONE WITH MIGRATION ================ 73586.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46622000 189.679 40.4749 -47.5562 40.4749 -263.686 -16.9628 -47.5562 -16.9628 76.9605 GPRESSURE: 46622000 144.87 35.7908 -129.952 289.124 -147.561 131.31 27.9662 -83.172 46.5605 PRESSAVG: 46622000 10.9208 -49.0956 -12.4577 -49.0956 -7.66787 9.71882 -12.4577 9.71882 32.6963 GPRESSAVG: 46622000 10.4905 -48.1024 -13.6667 -50.3724 -8.75983 8.35968 -11.6686 8.27581 32.3559 TIMING: 46622000 CPU: 73586.1, 0.00925484/step Wall: 73586.1, 0.00925483/step, 8.68412 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46622000 1922.6473 10423.2897 6867.2406 88.7331 -81599.6235 652.5298 0.0000 0.0000 24336.4537 -37308.7293 309.2708 -61645.1829 -37135.7918 308.9198 0.9846 14.6235 350766.0775 11.9830 11.3622 PRESSURE: 46622500 212.145 131.572 4.05927 131.572 -116.789 371.809 4.05927 371.809 -440.541 GPRESSURE: 46622500 217.629 -28.2121 -65.9901 -32.6854 -66.9968 448.186 38.1279 226.221 -476.05 PRESSAVG: 46622500 22.9627 3.93651 15.8745 3.93651 -37.4878 0.90193 15.8745 0.90193 -0.65469 GPRESSAVG: 46622500 21.9659 0.433652 14.5404 3.74247 -36.7949 0.382085 16.2887 0.566016 1.52139 TIMING: 46622500 CPU: 73590.7, 0.00918663/step Wall: 73590.7, 0.00918663/step, 8.61885 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46622500 1894.8757 10490.9205 6890.7472 88.5132 -81814.1457 646.3699 0.0000 0.0000 24450.5302 -37352.1891 310.7205 -61802.7193 -37188.7563 308.9446 -115.0617 -108.4726 350726.1875 -5.0599 -4.4359 PRESSURE: 46623000 501.796 54.6008 42.5304 54.6008 278.148 -44.8499 42.5304 -44.8499 302.107 GPRESSURE: 46623000 528.652 119.422 -79.8988 -25.5523 397.864 26.6661 129.851 -109.183 151.632 PRESSAVG: 46623000 -6.6597 -7.5775 -33.4339 -7.5775 8.07382 3.90788 -33.4339 3.90788 6.14578 GPRESSAVG: 46623000 -5.49167 -7.11943 -33.5781 -6.72786 7.37981 3.41668 -33.7777 4.68503 5.42561 TIMING: 46623000 CPU: 73595.3, 0.00917203/step Wall: 73595.3, 0.00917203/step, 8.60388 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46623000 1869.4757 10426.0218 6937.4634 91.3172 -81818.0198 1026.2541 0.0000 0.0000 24264.9048 -37202.5828 308.3616 -61467.4876 -37023.1495 309.4059 360.6837 359.3826 350232.0771 2.5200 2.4379 LDB: ============= START OF LOAD BALANCING ============== 73600.6 LDB: ============== END OF LOAD BALANCING =============== 73600.6 LDB: =============== DONE WITH MIGRATION ================ 73600.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73600.9 LDB: Largest compute 3083 load 0.044423 is 13.6% of average load 0.327715 LDB: Average compute 0.011172 is 3.4% of average load 0.327715 LDB: TIME 73600.9 LOAD: AVG 0.327715 MAX 0.350303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73600.9 LOAD: AVG 0.327715 MAX 0.350303 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73600.9 LOAD: AVG 0.327715 MAX 0.344312 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73600.9 LDB: =============== DONE WITH MIGRATION ================ 73600.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46623500 315.005 98.7342 348.067 98.7342 333.65 88.2541 348.067 88.2541 899.511 GPRESSURE: 46623500 349.538 122.149 265.288 97.6711 439.08 74.1526 440.387 144.926 841.738 PRESSAVG: 46623500 26.4237 18.0082 -9.99436 18.0082 7.94774 -40.5395 -9.99436 -40.5395 20.586 GPRESSAVG: 46623500 25.3328 19.9902 -10.5754 15.3048 7.67023 -40.1898 -8.54164 -41.9383 20.3151 TIMING: 46623500 CPU: 73600, 0.00930231/step Wall: 73600, 0.00930231/step, 8.72479 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46623500 1934.2778 10396.3827 6904.2314 77.4970 -81744.9050 939.6859 0.0000 0.0000 24330.0249 -37162.8054 309.1891 -61492.8303 -36983.4146 309.1155 516.0555 543.4519 351205.3824 18.3191 17.7727 PRESSURE: 46624000 792.659 120.654 39.4193 120.654 1019.58 473.373 39.4193 473.373 -256.451 GPRESSURE: 46624000 780.521 28.4688 120.196 126.751 893.906 390.107 23.9254 357.51 -124.88 PRESSAVG: 46624000 12.8726 -31.1394 -27.6791 -31.1394 -37.4739 -32.0765 -27.6791 -32.0765 11.7155 GPRESSAVG: 46624000 13.4007 -31.2003 -27.6145 -28.1568 -37.1814 -32.786 -27.1058 -31.5097 11.7597 TIMING: 46624000 CPU: 73604.6, 0.00926929/step Wall: 73604.6, 0.00926929/step, 8.69254 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46624000 1956.5957 10550.8415 6908.0030 97.8635 -81916.6185 915.5866 0.0000 0.0000 24348.6353 -37139.0928 309.4256 -61487.7282 -36968.5139 310.0025 518.5948 516.5155 348539.0739 -4.2953 -4.0070 PRESSURE: 46624500 127.534 -94.767 174.461 -94.767 224.196 181.412 174.461 181.412 365.536 GPRESSURE: 46624500 100.654 -5.09924 128.623 -19.3834 260.724 319.604 269.146 -25.1463 383.648 PRESSAVG: 46624500 -67.8721 -50.8314 -21.0094 -50.8314 55.1969 46.7076 -21.0094 46.7076 -23.5098 GPRESSAVG: 46624500 -65.9446 -49.4148 -21.0588 -50.1463 55.791 44.9416 -20.7392 45.9727 -24.1069 TIMING: 46624500 CPU: 73609.2, 0.0091903/step Wall: 73609.2, 0.00919029/step, 8.61718 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46624500 1958.8655 10508.2047 6907.5607 86.8588 -81624.5129 764.1051 0.0000 0.0000 24282.0422 -37116.8759 308.5794 -61398.9181 -36931.9257 310.0024 239.0888 248.3419 349762.4006 -12.0617 -11.4201 LDB: ============= START OF LOAD BALANCING ============== 73615.3 LDB: ============== END OF LOAD BALANCING =============== 73615.3 LDB: =============== DONE WITH MIGRATION ================ 73615.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73615.7 LDB: Largest compute 454 load 0.044276 is 13.5% of average load 0.328730 LDB: Average compute 0.011224 is 3.4% of average load 0.328730 LDB: TIME 73615.7 LOAD: AVG 0.32873 MAX 0.350588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73615.7 LOAD: AVG 0.32873 MAX 0.350588 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73615.7 LOAD: AVG 0.32873 MAX 0.345823 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73615.7 LDB: =============== DONE WITH MIGRATION ================ 73615.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46625000 WRITING COORDINATES TO RESTART FILE AT STEP 46625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46625000 -187.45 -75.002 57.2662 -75.002 159.018 -30.7545 57.2662 -30.7545 -355.011 GPRESSURE: 46625000 -236.417 -224.646 139.785 -142.895 165.492 -33.7377 115.078 -247.484 -332.86 PRESSAVG: 46625000 -32.9924 -105.984 60.4975 -105.984 38.2964 -32.1446 60.4975 -32.1446 29.3138 GPRESSAVG: 46625000 -33.8999 -108.076 60.2599 -107.696 38.7882 -32.8368 61.0582 -33.2205 29.6293 TIMING: 46625000 CPU: 73613.8, 0.00927878/step Wall: 73613.8, 0.00927878/step, 8.69886 hours remaining, 3926.589844 MB of memory 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 1922.1473 10394.4582 6843.3984 87.1330 -81612.0892 724.5012 0.0000 0.0000 24441.8926 -37198.5585 310.6108 -61640.4512 -37011.0732 309.5668 -127.8143 -134.5950 350178.9992 11.5393 11.5059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46625000 PRESSURE: 46625500 138.022 -131.547 74.9903 -131.547 -21.3887 223.915 74.9903 223.915 -59.6393 GPRESSURE: 46625500 82.6207 -142.312 160.792 -326.505 222.377 251.235 -141.263 39.664 -118.791 PRESSAVG: 46625500 -17.9934 -51.8286 -27.7062 -51.8286 16.0468 -30.7053 -27.7062 -30.7053 17.8155 GPRESSAVG: 46625500 -17.1164 -49.9466 -28.3608 -50.7108 14.8099 -30.1465 -27.1865 -30.6121 18.0363 TIMING: 46625500 CPU: 73618.5, 0.00926379/step Wall: 73618.5, 0.00926379/step, 8.68351 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46625500 1939.0742 10329.3899 6902.4078 91.1586 -81377.5231 614.9647 0.0000 0.0000 24485.4112 -37015.1167 311.1638 -61500.5279 -36835.2418 309.7982 18.9979 62.0690 350371.8781 5.2896 5.2433 PRESSURE: 46626000 -159.469 49.6102 394.017 49.6102 -55.0298 -75.0791 394.017 -75.0791 -143.435 GPRESSURE: 46626000 -182.817 1.46897 423.179 169.901 5.29442 -7.71495 213.805 139.493 -181.807 PRESSAVG: 46626000 -31.8925 13.9951 -31.7149 13.9951 45.5182 -3.92331 -31.7149 -3.92331 -9.26786 GPRESSAVG: 46626000 -31.8888 12.6821 -33.8341 16.9919 45.2025 -4.77279 -32.2349 -2.77507 -8.71736 TIMING: 46626000 CPU: 73623.1, 0.00921404/step Wall: 73623.1, 0.00921404/step, 8.6356 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46626000 1900.2005 10372.0053 6856.7718 88.6205 -81607.4706 864.6538 0.0000 0.0000 24362.4545 -37162.7642 309.6012 -61525.2186 -36988.1927 309.9494 -119.3113 -119.7766 351179.2332 1.4526 1.5321 PRESSURE: 46626500 262.352 -231.977 91.8298 -231.977 587.925 -123.669 91.8298 -123.669 -149.959 GPRESSURE: 46626500 250.123 -182.471 -78.3168 -1.02581 625.741 -117.364 2.7418 -234.905 -135.719 PRESSAVG: 46626500 -41.8501 28.0423 -45.5941 28.0423 39.0567 -0.0945831 -45.5941 -0.0945831 12.0898 GPRESSAVG: 46626500 -40.977 28.3332 -47.9524 25.5232 39.0402 0.656228 -46.2487 0.0984722 11.6956 TIMING: 46626500 CPU: 73627.7, 0.00922952/step Wall: 73627.7, 0.00922952/step, 8.64883 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46626500 1828.0982 10348.8271 6896.8348 100.7482 -81306.8931 602.8014 0.0000 0.0000 24286.3307 -37243.2527 308.6339 -61529.5834 -37068.1640 308.3862 233.4395 246.7152 351431.6710 3.0988 3.2529 LDB: ============= START OF LOAD BALANCING ============== 73630.2 LDB: ============== END OF LOAD BALANCING =============== 73630.2 LDB: =============== DONE WITH MIGRATION ================ 73630.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73630.5 LDB: Largest compute 3083 load 0.046272 is 14.1% of average load 0.329001 LDB: Average compute 0.011195 is 3.4% of average load 0.329001 LDB: TIME 73630.5 LOAD: AVG 0.329001 MAX 0.350878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73630.5 LOAD: AVG 0.329001 MAX 0.350878 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73630.5 LOAD: AVG 0.329001 MAX 0.346783 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73630.5 LDB: =============== DONE WITH MIGRATION ================ 73630.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46627000 348.079 359.164 -443.156 359.164 -471.892 -274.619 -443.156 -274.619 -235.56 GPRESSURE: 46627000 308.343 136.51 -507.416 346.645 -479.764 -310.85 -529.104 -361.336 -136.616 PRESSAVG: 46627000 28.9284 5.67341 -18.4432 5.67341 -18.3496 -77.4636 -18.4432 -77.4636 15.1448 GPRESSAVG: 46627000 28.5115 5.53151 -17.8331 5.96145 -17.6863 -76.7359 -18.1259 -76.7045 16.2404 TIMING: 46627000 CPU: 73632.3, 0.00930976/step Wall: 73632.3, 0.00930976/step, 8.72273 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46627000 1903.9568 10526.6642 6890.5760 85.5491 -81325.3371 530.6216 0.0000 0.0000 24423.5888 -36964.3806 310.3781 -61387.9694 -36789.0614 308.7675 -119.7909 -102.6788 351217.5423 8.5745 9.0219 PRESSURE: 46627500 191.382 -128.769 -341.002 -128.769 80.808 29.4293 -341.002 29.4293 -564.774 GPRESSURE: 46627500 277.871 -173.035 -305.392 -227.286 -4.02498 72.6669 -305.007 70.4387 -460.994 PRESSAVG: 46627500 27.6505 44.6979 47.194 44.6979 -27.981 -10.1342 47.194 -10.1342 -3.63092 GPRESSAVG: 46627500 26.3663 42.5878 48.8926 45.4474 -28.1434 -11.4093 45.6618 -10.0317 -6.12809 TIMING: 46627500 CPU: 73637, 0.00925017/step Wall: 73637, 0.00925017/step, 8.66561 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46627500 1938.9482 10400.3432 6877.7120 83.1077 -81543.3266 736.2614 0.0000 0.0000 24563.5767 -36943.3775 312.1571 -61506.9542 -36770.6867 310.6295 -97.5281 -62.3826 351032.0513 -1.3205 -2.6350 PRESSURE: 46628000 -150.23 65.0165 -132.972 65.0165 -193.161 -94.1167 -132.972 -94.1167 -67.8753 GPRESSURE: 46628000 -15.6275 -87.7771 -110.024 -108.648 -134.01 0.639846 -319.292 -158.484 -175.146 PRESSAVG: 46628000 9.09213 -45.9461 -12.1553 -45.9461 -12.7877 -66.1384 -12.1553 -66.1384 0.778725 GPRESSAVG: 46628000 9.0933 -44.3501 -13.3519 -47.0358 -11.8598 -67.0096 -13.2044 -64.473 -0.120538 TIMING: 46628000 CPU: 73641.6, 0.00926684/step Wall: 73641.6, 0.00926684/step, 8.67994 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46628000 1953.8709 10403.0228 6820.3214 97.5589 -81072.9289 521.2449 0.0000 0.0000 24352.5194 -36924.3905 309.4750 -61276.9099 -36757.8557 310.3717 -137.0889 -108.2611 351672.6722 -0.9723 -0.9624 LDB: ============= START OF LOAD BALANCING ============== 73645 LDB: ============== END OF LOAD BALANCING =============== 73645 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73645 LDB: ============= START OF LOAD BALANCING ============== 73645.4 LDB: Largest compute 3084 load 0.046158 is 14.1% of average load 0.327488 LDB: Average compute 0.011199 is 3.4% of average load 0.327488 LDB: TIME 73645.4 LOAD: AVG 0.327488 MAX 0.357692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73645.4 LOAD: AVG 0.327488 MAX 0.357692 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73645.4 LOAD: AVG 0.327488 MAX 0.345297 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73645.4 LDB: =============== DONE WITH MIGRATION ================ 73645.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46628500 253.433 -153.56 195.268 -153.56 430.681 -325.072 195.268 -325.072 -46.2394 GPRESSURE: 46628500 271.373 -49.2948 102.981 -113.233 476.571 -153.463 59.4432 -241.234 -17.6224 PRESSAVG: 46628500 -18.132 -12.6117 45.3024 -12.6117 31.7923 -14.7784 45.3024 -14.7784 6.32844 GPRESSAVG: 46628500 -16.6343 -12.98 47.0195 -11.173 33.4838 -15.0337 43.7213 -14.5422 5.54959 TIMING: 46628500 CPU: 73646.2, 0.00918003/step Wall: 73646.2, 0.00918003/step, 8.59735 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46628500 1850.0560 10448.4498 6920.3212 88.9487 -81598.3949 774.1319 0.0000 0.0000 24560.2290 -36956.2583 312.1146 -61516.4873 -36775.8323 310.2116 212.6250 243.4403 350082.7724 6.6629 7.4664 PRESSURE: 46629000 -955.949 -312.726 392.632 -312.726 -378.679 -545.111 392.632 -545.111 -255.568 GPRESSURE: 46629000 -736.622 -266.629 404.211 -348.584 -485.131 -414.334 199.631 -415.511 -302.592 PRESSAVG: 46629000 36.1169 17.1799 5.92685 17.1799 3.28015 -28.6851 5.92685 -28.6851 -39.9863 GPRESSAVG: 46629000 34.6931 16.4696 4.75888 16.892 3.24381 -29.0197 8.42565 -28.6264 -40.6478 TIMING: 46629000 CPU: 73650.8, 0.00919127/step Wall: 73650.8, 0.00919127/step, 8.60661 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46629000 1898.0851 10510.1074 6914.1953 86.3927 -81363.2441 534.4145 0.0000 0.0000 24637.4864 -36782.5626 313.0964 -61420.0490 -36607.6207 310.6974 -530.0651 -508.1149 351680.3496 -0.1964 -0.9036 PRESSURE: 46629500 12.3112 185.767 -67.1362 185.767 209.164 -75.9008 -67.1362 -75.9008 342.978 GPRESSURE: 46629500 119.066 122.046 -37.0067 42.6609 206.966 29.8648 -221.762 72.7506 364.637 PRESSAVG: 46629500 20.0361 -31.4581 -45.972 -31.4581 -2.32734 -24.4792 -45.972 -24.4792 -15.4627 GPRESSAVG: 46629500 18.5349 -32.537 -45.7291 -30.4037 -1.48622 -23.6665 -47.7897 -27.039 -16.1705 TIMING: 46629500 CPU: 73655.4, 0.0091496/step Wall: 73655.4, 0.0091496/step, 8.56632 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46629500 1881.8970 10414.0572 6877.6609 88.6083 -81461.3094 812.6700 0.0000 0.0000 24505.8084 -36880.6075 311.4230 -61386.4160 -36698.0026 312.1782 188.1512 230.2228 352245.5206 0.7487 0.2927 LDB: ============= START OF LOAD BALANCING ============== 73659.7 LDB: ============== END OF LOAD BALANCING =============== 73659.7 LDB: =============== DONE WITH MIGRATION ================ 73659.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73660 LDB: Largest compute 480 load 0.042172 is 12.9% of average load 0.327291 LDB: Average compute 0.011171 is 3.4% of average load 0.327291 LDB: TIME 73660 LOAD: AVG 0.327291 MAX 0.350779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73660 LOAD: AVG 0.327291 MAX 0.350779 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73660 LOAD: AVG 0.327291 MAX 0.344946 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73660 LDB: =============== DONE WITH MIGRATION ================ 73660 Info: useSync: 1 useProxySync: 0 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 363.68 -256.208 320.786 -256.208 375.863 53.281 320.786 53.281 237.295 GPRESSURE: 46630000 540.913 -179.284 191.79 29.8348 271.668 -13.9684 232.958 63.6089 127.516 PRESSAVG: 46630000 16.0165 -0.608026 -13.8192 -0.608026 -41.3553 -38.4102 -13.8192 -38.4102 8.88314 GPRESSAVG: 46630000 15.3835 -1.1018 -12.5488 -1.98947 -42.8324 -38.6255 -13.3448 -37.3584 8.37999 TIMING: 46630000 CPU: 73660, 0.00923804/step Wall: 73660, 0.00923804/step, 8.64783 hours remaining, 3926.589844 MB of memory 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 1866.5112 10526.6569 6908.1933 89.5411 -81629.7122 699.1889 0.0000 0.0000 24609.6606 -36929.9603 312.7428 -61539.6209 -36744.5704 310.6761 325.6129 313.3656 350223.1689 -5.4852 -6.3563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46630000 PRESSURE: 46630500 -638.294 -84.022 111.396 -84.022 -360.456 -414.834 111.396 -414.834 -24.5197 GPRESSURE: 46630500 -690.108 -35.0196 182.941 -58.8757 -195.678 -417.103 67.256 -290.717 -104.565 PRESSAVG: 46630500 -29.9178 53.3236 -23.1575 53.3236 15.8402 -20.9489 -23.1575 -20.9489 11.1497 GPRESSAVG: 46630500 -30.4603 52.8711 -25.7415 52.7415 16.44 -21.0913 -20.9707 -21.6409 11.4907 TIMING: 46630500 CPU: 73664.6, 0.00920865/step Wall: 73664.6, 0.00920865/step, 8.61904 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46630500 1935.3570 10607.9041 6847.6929 108.3752 -81833.3034 781.4554 0.0000 0.0000 24622.2584 -36930.2604 312.9029 -61552.5189 -36754.7405 310.8972 -341.0900 -330.1170 350178.8801 -0.9760 -0.8432 PRESSURE: 46631000 -476.971 164.639 129.411 164.639 -455.438 86.0717 129.411 86.0717 -183.408 GPRESSURE: 46631000 -564.672 50 16.6704 104.883 -392.125 103.268 186.937 194.692 -39.2146 PRESSAVG: 46631000 -29.6852 20.2925 84.098 20.2925 -30.3596 -56.3633 84.098 -56.3633 5.49801 GPRESSAVG: 46631000 -31.2368 19.6995 84.6484 21.7203 -31.2253 -57.7675 81.3101 -55.064 5.25983 TIMING: 46631000 CPU: 73669.2, 0.00920017/step Wall: 73669.2, 0.00920017/step, 8.60982 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46631000 1893.3911 10473.5265 6908.3539 92.1814 -81533.2511 568.5866 0.0000 0.0000 24475.0028 -37122.2089 311.0315 -61597.2116 -36940.2244 310.3037 -371.9386 -332.0041 349884.1436 -18.1823 -19.0674 LDB: ============= START OF LOAD BALANCING ============== 73674.4 LDB: ============== END OF LOAD BALANCING =============== 73674.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73674.4 LDB: ============= START OF LOAD BALANCING ============== 73674.8 LDB: Largest compute 3084 load 0.043295 is 13.1% of average load 0.329378 LDB: Average compute 0.011256 is 3.4% of average load 0.329378 LDB: TIME 73674.8 LOAD: AVG 0.329378 MAX 0.35576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73674.8 LOAD: AVG 0.329378 MAX 0.35576 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73674.8 LOAD: AVG 0.329378 MAX 0.346767 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73674.8 LDB: =============== DONE WITH MIGRATION ================ 73674.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46631500 87.0526 -144.29 112.402 -144.29 -439.835 -156.14 112.402 -156.14 -88.5035 GPRESSURE: 46631500 53.839 -52.6271 253.643 -271.068 -408.793 -220.952 91.0657 66.7885 35.5254 PRESSAVG: 46631500 -5.40459 21.5133 -22.847 21.5133 40.4914 -2.93372 -22.847 -2.93372 33.4556 GPRESSAVG: 46631500 -7.60477 21.4387 -22.2344 22.1808 38.6191 -3.02997 -22.8142 -5.07331 31.8669 TIMING: 46631500 CPU: 73673.8, 0.00925787/step Wall: 73673.8, 0.00925787/step, 8.66253 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46631500 1906.8222 10428.6484 6921.0104 93.9445 -81697.5589 742.7288 0.0000 0.0000 24435.5406 -37168.8640 310.5300 -61604.4047 -36985.5217 310.7327 -147.0952 -106.4763 350168.0886 22.8475 20.9604 PRESSURE: 46632000 -136.163 327.209 31.9742 327.209 -604.439 131.427 31.9742 131.427 -77.5421 GPRESSURE: 46632000 -63.4531 313.503 84.1062 131.428 -614.685 312.677 38.9546 351.938 -103.875 PRESSAVG: 46632000 -34.9746 89.9327 20.89 89.9327 63.459 1.9813 20.89 1.9813 3.30194 GPRESSAVG: 46632000 -33.1181 91.5662 20.4059 90.654 63.7949 1.47905 20.406 2.38923 2.95121 TIMING: 46632000 CPU: 73678.4, 0.00922917/step Wall: 73678.4, 0.00922917/step, 8.6344 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46632000 1843.9609 10479.4055 6970.6609 99.3230 -81372.3170 562.7052 0.0000 0.0000 24408.1774 -37008.0842 310.1823 -61416.2616 -36837.3539 310.4674 -272.7146 -260.6708 349701.9580 10.5954 11.2093 PRESSURE: 46632500 -160.493 120.036 -64.8444 120.036 -180.013 -126.885 -64.8444 -126.885 -324.81 GPRESSURE: 46632500 -280.87 46.1525 -59.3899 201.704 87.626 -179.59 -139.47 -63.239 -383.943 PRESSAVG: 46632500 -0.587022 38.6212 33.9587 38.6212 1.22365 -0.675843 33.9587 -0.675843 -26.6348 GPRESSAVG: 46632500 -0.844483 36.9882 33.2367 38.8804 0.785361 -0.502292 33.8928 -1.66709 -26.2352 TIMING: 46632500 CPU: 73683.1, 0.00924486/step Wall: 73683.1, 0.00924486/step, 8.64779 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46632500 1868.2861 10435.3465 6932.1538 91.8106 -81273.8955 671.9972 0.0000 0.0000 24325.2772 -36949.0242 309.1288 -61274.3014 -36772.3011 310.4518 -221.7723 -192.3955 351701.7310 -8.6661 -8.7648 LDB: ============= START OF LOAD BALANCING ============== 73689.2 LDB: ============== END OF LOAD BALANCING =============== 73689.2 LDB: =============== DONE WITH MIGRATION ================ 73689.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73689.5 LDB: Largest compute 3084 load 0.044606 is 13.5% of average load 0.329596 LDB: Average compute 0.011212 is 3.4% of average load 0.329596 LDB: TIME 73689.5 LOAD: AVG 0.329596 MAX 0.347985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73689.6 LOAD: AVG 0.329596 MAX 0.347985 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73689.6 LOAD: AVG 0.329596 MAX 0.347304 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73689.6 LDB: =============== DONE WITH MIGRATION ================ 73689.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46633000 84.5854 -116.894 349.554 -116.894 -239.338 -337.942 349.554 -337.942 240.384 GPRESSURE: 46633000 130.955 -232.848 362.155 -219.748 -216.153 -319.73 409.074 -236.216 230.769 PRESSAVG: 46633000 47.2326 20.4949 32.7463 20.4949 -47.6352 -23.4576 32.7463 -23.4576 4.94282 GPRESSAVG: 46633000 49.2253 21.9808 32.0308 18.5907 -49.0696 -21.8408 32.9556 -25.0566 4.44758 TIMING: 46633000 CPU: 73687.7, 0.00919608/step Wall: 73687.7, 0.00919608/step, 8.60089 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46633000 1967.6697 10512.8417 6852.0136 83.7022 -81393.4436 637.7852 0.0000 0.0000 24563.2576 -36776.1737 312.1531 -61339.4312 -36590.9866 311.0727 28.5437 48.5236 350875.1941 1.5134 1.5344 PRESSURE: 46633500 491.58 95.8217 -52.1348 95.8217 241.119 139.82 -52.1348 139.82 273.417 GPRESSURE: 46633500 609.209 -11.9974 -60.5842 171.035 237.465 62.9324 -66.5679 46.4834 218.985 PRESSAVG: 46633500 47.2886 9.87777 -32.7163 9.87777 -92.6639 6.45201 -32.7163 6.45201 41.7603 GPRESSAVG: 46633500 47.7006 10.8325 -32.7367 10.0915 -90.8642 7.07434 -32.0913 7.26516 40.1393 TIMING: 46633500 CPU: 73692.2, 0.00918506/step Wall: 73692.2, 0.00918506/step, 8.58931 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46633500 1896.9082 10512.9237 6905.2573 81.9971 -81408.7734 612.2158 0.0000 0.0000 24485.9051 -36913.5662 311.1701 -61399.4713 -36723.4357 310.9995 335.3724 355.2197 349454.2921 -1.2050 -1.0081 PRESSURE: 46634000 360.164 232.288 66.3988 232.288 193.996 198.095 66.3988 198.095 -206.311 GPRESSURE: 46634000 369.703 106.535 -80.1854 115.071 150.821 295.582 88.4293 19.8133 -78.0882 PRESSAVG: 46634000 85.2017 -23.9254 18.2702 -23.9254 -44.4012 -11.6462 18.2702 -11.6462 -19.2059 GPRESSAVG: 46634000 86.8197 -22.3828 17.6587 -26.1631 -45.5103 -11.646 17.3586 -11.7739 -19.5983 TIMING: 46634000 CPU: 73696.8, 0.00920239/step Wall: 73696.8, 0.00920239/step, 8.60423 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46634000 1883.5260 10330.2095 6916.5916 80.3640 -81433.5230 572.7596 0.0000 0.0000 24381.9685 -37268.1039 309.8492 -61650.0723 -37086.9411 311.1329 115.9497 147.4786 350874.7713 7.1982 7.2371 PRESSURE: 46634500 369.809 9.46215 -29.3293 9.46215 -27.0418 -87.3114 -29.3293 -87.3114 -366.732 GPRESSURE: 46634500 325.784 38.5485 -35.9867 37.3056 21.5271 -47.8226 98.9399 -95.6643 -279.385 PRESSAVG: 46634500 31.2115 39.0227 -11.4386 39.0227 -42.0029 22.7062 -11.4386 22.7062 4.07633 GPRESSAVG: 46634500 33.2786 38.2983 -11.5334 39.1734 -41.2669 23.518 -12.883 23.8782 2.51426 TIMING: 46634500 CPU: 73701.4, 0.00918077/step Wall: 73701.4, 0.00918077/step, 8.58275 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46634500 1901.5526 10427.5092 6888.3944 94.0582 -81507.6638 675.4106 0.0000 0.0000 24480.1435 -37040.5953 311.0968 -61520.7388 -36857.3505 309.4609 -7.9885 22.6421 350175.2115 -2.2384 -1.8247 LDB: ============= START OF LOAD BALANCING ============== 73703.9 LDB: ============== END OF LOAD BALANCING =============== 73703.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73703.9 LDB: ============= START OF LOAD BALANCING ============== 73704.3 LDB: Largest compute 3083 load 0.044417 is 13.5% of average load 0.328552 LDB: Average compute 0.011202 is 3.4% of average load 0.328552 LDB: TIME 73704.3 LOAD: AVG 0.328552 MAX 0.350674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73704.3 LOAD: AVG 0.328552 MAX 0.350674 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73704.3 LOAD: AVG 0.328552 MAX 0.346147 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73704.3 LDB: =============== DONE WITH MIGRATION ================ 73704.3 Info: useSync: 1 useProxySync: 0 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 -853.706 -22.5084 46.5652 -22.5084 -410.418 -70.6421 46.5652 -70.6421 -536.202 GPRESSURE: 46635000 -819.152 80.7808 -60.0223 -22.8836 -351.983 -195.538 -12.406 -302.462 -542.046 PRESSAVG: 46635000 13.8702 -1.09552 18.693 -1.09552 -25.7718 -25.3478 18.693 -25.3478 -2.43204 GPRESSAVG: 46635000 12.5867 0.00398223 19.0382 -0.461855 -25.7612 -25.4197 18.4143 -24.7991 -1.76471 TIMING: 46635000 CPU: 73706.1, 0.00926771/step Wall: 73706.1, 0.00926771/step, 8.66273 hours remaining, 3926.589844 MB of memory 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 1890.6107 10409.3943 6940.4911 90.2227 -81309.7477 492.7841 0.0000 0.0000 24544.5245 -36941.7203 311.9150 -61486.2448 -36759.5095 310.2013 -600.1086 -571.0605 351324.7192 -4.7779 -4.9798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46635000 PRESSURE: 46635500 403.519 -288.004 -198.398 -288.004 -98.0823 -194.594 -198.398 -194.594 -118.398 GPRESSURE: 46635500 306.918 -204.07 -235.366 -218.737 -2.93363 9.21136 -230.992 -204.953 -47.914 PRESSAVG: 46635500 12.1324 21.6561 -44.45 21.6561 0.295578 45.4595 -44.45 45.4595 22.3611 GPRESSAVG: 46635500 13.2328 20.7667 -45.3042 23.6103 0.371036 48.6279 -44.6876 45.3416 23.1798 TIMING: 46635500 CPU: 73710.7, 0.00929383/step Wall: 73710.7, 0.00929383/step, 8.68586 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46635500 1910.6676 10407.4934 6869.0380 99.4799 -81360.5653 636.8629 0.0000 0.0000 24457.0154 -36980.0081 310.8029 -61437.0235 -36791.1423 311.4237 62.3461 85.3570 351226.3992 11.5963 12.2612 PRESSURE: 46636000 329.036 -153.713 567.063 -153.713 -258.064 -442.327 567.063 -442.327 572.793 GPRESSURE: 46636000 424.424 -43.3001 440.432 -77.8194 -169.565 -559.741 444.945 -391.511 443.82 PRESSAVG: 46636000 17.8645 28.6809 -41.8457 28.6809 -72.022 11.5683 -41.8457 11.5683 -13.6451 GPRESSAVG: 46636000 17.6421 27.336 -39.8115 26.9105 -71.3643 10.9266 -41.7609 13.4583 -13.3813 TIMING: 46636000 CPU: 73715.3, 0.00923998/step Wall: 73715.3, 0.00923998/step, 8.63425 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46636000 1880.8333 10403.1952 6957.7713 86.6589 -81377.9034 801.8723 0.0000 0.0000 24341.1520 -36906.4205 309.3305 -61247.5725 -36736.1276 310.0108 214.5886 232.8929 351107.9393 -22.6009 -22.3679 LDB: ============= START OF LOAD BALANCING ============== 73718.7 LDB: ============== END OF LOAD BALANCING =============== 73718.7 LDB: =============== DONE WITH MIGRATION ================ 73718.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73719.1 LDB: Largest compute 3083 load 0.043160 is 13.1% of average load 0.328497 LDB: Average compute 0.011215 is 3.4% of average load 0.328497 LDB: TIME 73719.1 LOAD: AVG 0.328497 MAX 0.354321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73719.1 LOAD: AVG 0.328497 MAX 0.354321 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73719.1 LOAD: AVG 0.328497 MAX 0.34631 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73719.1 LDB: =============== DONE WITH MIGRATION ================ 73719.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46636500 385.488 -212.873 -324.242 -212.873 -136.674 -152.079 -324.242 -152.079 -158.712 GPRESSURE: 46636500 484.395 -185.429 -392.983 121.143 -258.344 -143.801 -257.208 -359.485 -70.3573 PRESSAVG: 46636500 47.5215 -18.1218 -13.2096 -18.1218 -50.8703 -20.3453 -13.2096 -20.3453 35.886 GPRESSAVG: 46636500 46.7022 -18.6845 -12.6727 -17.5441 -52.3666 -20.2633 -11.7572 -19.9896 36.6356 TIMING: 46636500 CPU: 73720, 0.00926628/step Wall: 73720, 0.00926628/step, 8.65754 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46636500 1868.8904 10355.8222 6952.2152 85.5533 -81483.0355 799.3177 0.0000 0.0000 24380.8689 -37040.3677 309.8353 -61421.2366 -36867.3695 310.3462 30.0340 51.8978 350729.7949 10.8457 10.3237 PRESSURE: 46637000 -23.5655 27.0396 -366.773 27.0396 -178.171 393.572 -366.773 393.572 78.2604 GPRESSURE: 46637000 -57.3912 107.58 -269 -4.18466 -114.784 444.181 -406.865 272.223 148.345 PRESSAVG: 46637000 52.1245 49.0791 -27.4775 49.0791 -10.1674 7.14554 -27.4775 7.14554 3.78907 GPRESSAVG: 46637000 53.3556 46.8161 -27.2506 48.3473 -9.82008 9.19898 -26.0358 7.13797 2.38222 TIMING: 46637000 CPU: 73724.6, 0.00916883/step Wall: 73724.6, 0.00916883/step, 8.56521 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46637000 1886.2073 10460.2560 6892.8413 72.6899 -81503.4356 775.0587 0.0000 0.0000 24498.0520 -36918.3304 311.3244 -61416.3823 -36744.2621 310.6249 -41.1589 -7.9434 350447.3312 15.2487 15.3059 PRESSURE: 46637500 -814.573 179.708 -196.27 179.708 -245.641 21.5058 -196.27 21.5058 190.864 GPRESSURE: 46637500 -736.478 23.7677 -293.671 64.98 -258.899 -136.827 -308.245 -133.85 118.346 PRESSAVG: 46637500 85.4512 13.0716 -92.2918 13.0716 -74.1589 -19.5701 -92.2918 -19.5701 -34.9025 GPRESSAVG: 46637500 84.4827 14.0518 -92.5768 13.8564 -73.1961 -18.2375 -91.6656 -21.3267 -34.6007 TIMING: 46637500 CPU: 73729.1, 0.00913585/step Wall: 73729.1, 0.00913585/step, 8.53313 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46637500 1960.8224 10532.7737 6946.6206 82.1215 -81232.7820 501.4010 0.0000 0.0000 24338.8347 -36870.2080 309.3011 -61209.0427 -36686.8422 310.6821 -289.7833 -292.3439 351062.0706 -7.8701 -7.7714 LDB: ============= START OF LOAD BALANCING ============== 73733.4 LDB: ============== END OF LOAD BALANCING =============== 73733.4 LDB: =============== DONE WITH MIGRATION ================ 73733.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73733.8 LDB: Largest compute 3083 load 0.042529 is 13.0% of average load 0.328246 LDB: Average compute 0.011178 is 3.4% of average load 0.328246 LDB: TIME 73733.8 LOAD: AVG 0.328246 MAX 0.350652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73733.8 LOAD: AVG 0.328246 MAX 0.350652 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73733.8 LOAD: AVG 0.328246 MAX 0.346098 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73733.8 LDB: =============== DONE WITH MIGRATION ================ 73733.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46638000 240.343 -92.2538 44.1248 -92.2538 -131.204 -242.756 44.1248 -242.756 -87.7071 GPRESSURE: 46638000 237.542 -22.9215 98.6182 -25.0223 -18.266 -163.31 -90.3544 -232.26 -188.042 PRESSAVG: 46638000 56.288 43.1505 -43.0286 43.1505 -59.7987 2.06992 -43.0286 2.06992 5.46997 GPRESSAVG: 46638000 55.6311 42.5203 -41.5586 46.2931 -57.8486 1.42957 -44.1546 3.34519 3.77151 TIMING: 46638000 CPU: 73733.7, 0.00917358/step Wall: 73733.7, 0.00917358/step, 8.56711 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46638000 1874.0380 10452.0833 6914.3400 91.0102 -81386.4674 857.9997 0.0000 0.0000 24344.0462 -36852.9501 309.3673 -61196.9963 -36677.2143 310.5366 7.1442 10.4113 350946.1215 0.6531 0.5180 PRESSURE: 46638500 -338.699 72.2949 -397.348 72.2949 -347.123 21.1917 -397.348 21.1917 19.5934 GPRESSURE: 46638500 -188.792 198.366 -517.338 -159.56 -310.357 21.5607 -371.395 201.2 -72.3764 PRESSAVG: 46638500 10.2262 21.5086 -0.636252 21.5086 -38.7432 -64.1219 -0.636252 -64.1219 3.80674 GPRESSAVG: 46638500 10.2803 21.8539 -0.24621 24.0657 -37.7965 -62.4457 -1.84208 -66.2151 3.88873 TIMING: 46638500 CPU: 73738.3, 0.0092281/step Wall: 73738.3, 0.0092281/step, 8.61674 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46638500 1926.5282 10549.2294 6915.4224 102.2320 -81087.2357 557.5756 0.0000 0.0000 24324.4588 -36711.7892 309.1184 -61036.2480 -36533.0130 310.3145 -222.0760 -190.5083 350421.2716 -8.2368 -7.8758 PRESSURE: 46639000 505.272 43.6644 90.5505 43.6644 -19.0926 26.2402 90.5505 26.2402 565.509 GPRESSURE: 46639000 523.533 48.2217 80.4011 55.9802 -95.2129 30.3042 120.172 136.412 633.152 PRESSAVG: 46639000 -42.5885 98.0373 -2.27019 98.0373 11.5762 -42.4462 -2.27019 -42.4462 -12.7164 GPRESSAVG: 46639000 -43.4878 97.522 -3.01297 97.0624 10.3872 -42.9115 0.527049 -38.5471 -12.2225 TIMING: 46639000 CPU: 73742.9, 0.00921117/step Wall: 73742.9, 0.00921117/step, 8.59965 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46639000 1883.2105 10405.1475 6976.5591 81.3774 -81356.8986 665.9965 0.0000 0.0000 24309.4234 -37035.1841 308.9273 -61344.6076 -36869.6795 309.8395 350.5627 353.8241 350189.3355 -14.5762 -15.1077 LDB: ============= START OF LOAD BALANCING ============== 73748.2 LDB: ============== END OF LOAD BALANCING =============== 73748.2 LDB: =============== DONE WITH MIGRATION ================ 73748.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73748.5 LDB: Largest compute 454 load 0.043072 is 13.1% of average load 0.328284 LDB: Average compute 0.011206 is 3.4% of average load 0.328284 LDB: TIME 73748.5 LOAD: AVG 0.328284 MAX 0.348963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73748.5 LOAD: AVG 0.328284 MAX 0.348963 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73748.5 LOAD: AVG 0.328284 MAX 0.345857 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73748.5 LDB: =============== DONE WITH MIGRATION ================ 73748.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46639500 -261.822 111.748 -24.4654 111.748 -468.8 263.964 -24.4654 263.964 -248.576 GPRESSURE: 46639500 -216.998 -54.4196 181.895 78.2658 -433.23 133.552 -2.73692 315.533 -202.666 PRESSAVG: 46639500 50.9589 15.0943 33.7645 15.0943 -38.4911 28.8983 33.7645 28.8983 25.1864 GPRESSAVG: 46639500 53.9469 15.7517 34.9946 14.0978 -39.8117 28.3954 33.2048 26.9372 25.1342 TIMING: 46639500 CPU: 73747.6, 0.00927357/step Wall: 73747.6, 0.00927357/step, 8.65662 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46639500 1904.8488 10375.1263 6879.2545 88.0993 -81242.5664 543.9656 0.0000 0.0000 24292.4355 -37158.8365 308.7114 -61451.2719 -36983.1548 309.3738 -326.3993 -284.2982 350967.9115 12.5514 13.0898 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 -157.338 106.864 79.649 106.864 3.6927 -103.384 79.649 -103.384 -356.349 GPRESSURE: 46640000 -83.5274 190.7 209.376 41.6097 29.8266 -84.4921 39.0048 -223.988 -371.758 PRESSAVG: 46640000 -6.15364 -7.82597 18.0057 -7.82597 10.1911 14.3194 18.0057 14.3194 24.1823 GPRESSAVG: 46640000 -6.34487 -6.97681 16.1438 -7.26821 8.70581 14.5887 18.1632 12.1812 23.8094 TIMING: 46640000 CPU: 73752.2, 0.00922478/step Wall: 73752.2, 0.00922478/step, 8.60979 hours remaining, 3926.589844 MB of memory 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 1852.9617 10338.2571 6972.7592 106.5747 -81343.8918 679.2747 0.0000 0.0000 24460.9818 -36933.0825 310.8533 -61394.0643 -36758.0118 310.3199 -169.9981 -141.8196 350457.3087 9.4066 8.7235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46640000 PRESSURE: 46640500 78.1593 19.6874 291.941 19.6874 -386.888 -129.723 291.941 -129.723 -518.289 GPRESSURE: 46640500 12.3539 -48.1539 264.45 -183.503 -299.001 -69.7912 87.3358 -22.3466 -507.839 PRESSAVG: 46640500 -30.1713 18.4011 -10.6444 18.4011 20.7642 37.8156 -10.6444 37.8156 2.19989 GPRESSAVG: 46640500 -29.7329 19.7691 -10.3855 19.1251 21.7342 37.3191 -8.67803 39.6106 0.684304 TIMING: 46640500 CPU: 73756.8, 0.00917157/step Wall: 73756.8, 0.00917157/step, 8.55885 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46640500 1844.6529 10367.8550 6882.3215 79.8131 -81221.4944 591.8444 0.0000 0.0000 24466.2653 -36988.7422 310.9205 -61455.0076 -36811.1797 310.0082 -275.6724 -264.8288 351409.2446 -2.4024 -2.4381 LDB: ============= START OF LOAD BALANCING ============== 73762.9 LDB: ============== END OF LOAD BALANCING =============== 73762.9 LDB: =============== DONE WITH MIGRATION ================ 73762.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73763.3 LDB: Largest compute 798 load 0.043367 is 13.2% of average load 0.327834 LDB: Average compute 0.011204 is 3.4% of average load 0.327834 LDB: TIME 73763.3 LOAD: AVG 0.327834 MAX 0.351898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73763.3 LOAD: AVG 0.327834 MAX 0.351898 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73763.3 LOAD: AVG 0.327834 MAX 0.345341 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73763.3 LDB: =============== DONE WITH MIGRATION ================ 73763.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46641000 134.548 -270.574 299.682 -270.574 3.94844 -341.663 299.682 -341.663 122.456 GPRESSURE: 46641000 -24.8289 -311.933 213.167 -250.71 153.762 -283.759 219.778 -179.072 144.033 PRESSAVG: 46641000 -1.38712 35.0243 -3.60116 35.0243 -3.14838 52.5159 -3.60116 52.5159 6.59058 GPRESSAVG: 46641000 -1.86461 35.7694 -3.1577 36.0304 -2.32983 52.7986 -5.47483 52.8114 6.77605 TIMING: 46641000 CPU: 73761.4, 0.00925286/step Wall: 73761.4, 0.00925286/step, 8.63344 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46641000 1957.1242 10318.7031 6934.0171 95.1046 -81355.7353 642.0420 0.0000 0.0000 24303.9393 -37104.8049 308.8576 -61408.7442 -36924.4877 309.3099 86.9841 90.9886 350506.7641 0.6850 0.8605 PRESSURE: 46641500 360.041 8.67839 -377.37 8.67839 -104.443 -122.226 -377.37 -122.226 276.571 GPRESSURE: 46641500 328.608 214.006 -442.416 102.743 23.3126 -157.618 -335.305 -10.6356 266.214 PRESSAVG: 46641500 5.4998 63.5129 53.6593 63.5129 8.22854 16.4683 53.6593 16.4683 -6.19582 GPRESSAVG: 46641500 5.53996 62.2474 55.0638 63.0011 8.78097 17.3036 55.6127 16.3481 -6.51369 TIMING: 46641500 CPU: 73766, 0.00921692/step Wall: 73766, 0.00921692/step, 8.59862 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46641500 1936.0049 10349.5488 6885.0137 93.3114 -81569.4417 782.6132 0.0000 0.0000 24188.8218 -37334.1278 307.3947 -61522.9496 -37162.9190 309.2281 177.3895 206.0450 350028.3298 2.5108 2.6024 PRESSURE: 46642000 52.556 285.97 -404.522 285.97 373.248 120.038 -404.522 120.038 89.6823 GPRESSURE: 46642000 317.287 175.263 -387.618 119.103 410.113 65.6668 -312.132 175.751 -75.0112 PRESSAVG: 46642000 35.6316 99.2795 22.2778 99.2795 -16.2925 9.36911 22.2778 9.36911 -5.47502 GPRESSAVG: 46642000 34.6487 100.958 21.2642 99.1978 -16.7001 8.90728 23.6876 7.95728 -4.67145 TIMING: 46642000 CPU: 73770.6, 0.00920143/step Wall: 73770.6, 0.00920143/step, 8.58289 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46642000 1867.7563 10335.6516 6891.0147 85.1436 -81699.3094 766.0339 0.0000 0.0000 24174.2800 -37579.4293 307.2099 -61753.7093 -37397.7996 307.9140 171.8289 217.4629 348342.8483 4.6213 4.4257 PRESSURE: 46642500 -340.696 -20.2466 -170.907 -20.2466 -205.954 66.2228 -170.907 66.2228 21.1093 GPRESSURE: 46642500 -274.715 -12.8226 -110.55 -40.8157 -266.253 185.667 -6.57504 205.301 91.2777 PRESSAVG: 46642500 33.9426 84.978 -23.0348 84.978 19.1218 8.93142 -23.0348 8.93142 4.99728 GPRESSAVG: 46642500 35.7322 83.9898 -22.3753 83.7207 18.569 8.3638 -21.545 7.76914 4.93359 TIMING: 46642500 CPU: 73775.2, 0.00918218/step Wall: 73775.2, 0.00918218/step, 8.56366 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46642500 1878.2742 10457.2640 6846.6846 78.0724 -81694.2017 711.2786 0.0000 0.0000 24297.2259 -37425.4019 308.7723 -61722.6278 -37252.1569 307.6981 -175.1803 -149.8968 350545.6091 19.3539 19.7449 LDB: ============= START OF LOAD BALANCING ============== 73777.7 LDB: ============== END OF LOAD BALANCING =============== 73777.7 LDB: =============== DONE WITH MIGRATION ================ 73777.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73778 LDB: Largest compute 590 load 0.044054 is 13.4% of average load 0.328874 LDB: Average compute 0.011213 is 3.4% of average load 0.328874 LDB: TIME 73778 LOAD: AVG 0.328874 MAX 0.352518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73778 LOAD: AVG 0.328874 MAX 0.352518 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73778 LOAD: AVG 0.328874 MAX 0.346225 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73778 LDB: =============== DONE WITH MIGRATION ================ 73778 Info: useSync: 1 useProxySync: 0 PRESSURE: 46643000 -123.02 120.716 96.9292 120.716 -404.967 -89.8663 96.9292 -89.8663 -530.375 GPRESSURE: 46643000 -52.4042 89.3437 70.677 80.9307 -430.55 118.617 69.8414 7.31885 -523.453 PRESSAVG: 46643000 -23.997 -10.719 -28.4392 -10.719 -14.5554 55.7733 -28.4392 55.7733 18.7487 GPRESSAVG: 46643000 -23.5263 -11.2075 -28.1939 -11.5793 -14.0898 54.3152 -29.2065 58.2732 18.7552 TIMING: 46643000 CPU: 73779.8, 0.00929804/step Wall: 73779.8, 0.00929804/step, 8.67042 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46643000 1883.7485 10519.2339 6906.1887 96.6838 -81476.7034 537.5639 0.0000 0.0000 24283.9409 -37249.3438 308.6035 -61533.2847 -37075.4768 309.1612 -352.7873 -335.4691 349847.4433 -6.6012 -6.2870 PRESSURE: 46643500 42.0783 11.6294 -21.4166 11.6294 -389.115 -394.583 -21.4166 -394.583 -278.678 GPRESSURE: 46643500 77.7326 -76.8437 -21.9687 -45.7552 -325.778 -255.923 -273.71 -379.027 -287.665 PRESSAVG: 46643500 -60.0627 43.7863 -2.27041 43.7863 26.3923 13.9693 -2.27041 13.9693 24.2078 GPRESSAVG: 46643500 -62.8516 44.5655 -1.97658 44.9538 25.8408 16.59 -2.61292 10.6644 24.669 TIMING: 46643500 CPU: 73784.5, 0.00923913/step Wall: 73784.5, 0.00923913/step, 8.61421 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46643500 1948.3510 10489.9628 6841.9859 82.7986 -81562.1754 677.8715 0.0000 0.0000 24216.9526 -37304.2530 307.7522 -61521.2056 -37129.4656 309.0958 -208.5714 -178.5701 351064.9911 -3.1542 -4.1139 PRESSURE: 46644000 -431.431 28.3021 401.287 28.3021 -142.074 -67.9725 401.287 -67.9725 -767.141 GPRESSURE: 46644000 -440.336 5.14391 439.639 259.616 -38.8676 41.5795 183.174 -156.62 -797.854 PRESSAVG: 46644000 -46.0071 -13.9924 -15.9637 -13.9924 -29.7778 29.1956 -15.9637 29.1956 13.0455 GPRESSAVG: 46644000 -44.5911 -14.3818 -14.9006 -14.0476 -29.6974 27.9369 -17.3588 29.0391 12.8672 TIMING: 46644000 CPU: 73789, 0.00917146/step Wall: 73789, 0.00917146/step, 8.54984 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46644000 1919.9294 10366.7611 6827.5822 89.4509 -81354.2233 570.3169 0.0000 0.0000 24582.1558 -36998.0271 312.3932 -61580.1829 -36814.9688 309.6944 -446.8822 -425.6861 350396.1195 -20.9131 -20.4738 LDB: ============= START OF LOAD BALANCING ============== 73792.4 LDB: ============== END OF LOAD BALANCING =============== 73792.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73792.4 LDB: ============= START OF LOAD BALANCING ============== 73792.8 LDB: Largest compute 798 load 0.045128 is 13.7% of average load 0.328846 LDB: Average compute 0.011232 is 3.4% of average load 0.328846 LDB: TIME 73792.8 LOAD: AVG 0.328846 MAX 0.351669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73792.8 LOAD: AVG 0.328846 MAX 0.351669 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73792.8 LOAD: AVG 0.328846 MAX 0.346394 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73792.8 LDB: =============== DONE WITH MIGRATION ================ 73792.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46644500 195.655 -134.064 -43.884 -134.064 -88.6962 107.583 -43.884 107.583 424.946 GPRESSURE: 46644500 229.499 163.182 -100.524 19.5388 -110.957 95.5291 -3.10947 238.053 501.229 PRESSAVG: 46644500 31.1777 -26.6846 -19.6578 -26.6846 -12.4965 -17.2914 -19.6578 -17.2914 -18.3279 GPRESSAVG: 46644500 29.7409 -23.5558 -18.2446 -27.8357 -12.3104 -16.8515 -19.6026 -17.7424 -17.8446 TIMING: 46644500 CPU: 73793.7, 0.00924296/step Wall: 73793.7, 0.00924296/step, 8.61521 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46644500 1914.6635 10506.7190 6887.3855 94.1101 -81256.3559 471.5359 0.0000 0.0000 24630.8986 -36751.0434 313.0127 -61381.9420 -36569.8689 310.4176 177.3018 206.5903 350271.1825 0.1177 -0.1380 WRITING COORDINATES TO DCD FILE AT STEP 46645000 WRITING COORDINATES TO RESTART FILE AT STEP 46645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46645000 -252.523 -47.8626 225.876 -47.8626 -261.686 12.2943 225.876 12.2943 -32.4294 GPRESSURE: 46645000 -146.846 -78.2002 256.618 71.1074 -335.948 -76.004 242.145 -121.09 3.6026 PRESSAVG: 46645000 2.06265 17.9042 47.362 17.9042 -24.1728 30.2304 47.362 30.2304 -35.8828 GPRESSAVG: 46645000 2.47379 17.7806 48.5909 18.0181 -24.0003 30.7044 48.2595 29.9373 -35.8793 TIMING: 46645000 CPU: 73798.3, 0.0092717/step Wall: 73798.3, 0.0092717/step, 8.64071 hours remaining, 3926.589844 MB of memory 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 1850.3796 10552.0562 6894.0488 95.3803 -81394.9716 616.1791 0.0000 0.0000 24478.3329 -36908.5948 311.0738 -61386.9277 -36737.3672 310.6501 -182.2127 -159.7302 351189.8904 -19.3310 -19.1353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46645000 PRESSURE: 46645500 173.621 -88.0567 35.5424 -88.0567 232.848 95.0314 35.5424 95.0314 -6.18775 GPRESSURE: 46645500 267.407 -88.4255 -143.172 4.8913 241.986 94.8998 -111.486 -43.4552 -78.6629 PRESSAVG: 46645500 63.4055 11.5721 65.0728 11.5721 -57.7427 -24.939 65.0728 -24.939 -1.34792 GPRESSAVG: 46645500 62.8525 12.0005 66.0677 10.2315 -57.3476 -24.6739 62.3562 -25.7561 -1.67824 TIMING: 46645500 CPU: 73802.9, 0.00922518/step Wall: 73802.9, 0.00922518/step, 8.59608 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46645500 1942.6260 10379.0507 6910.1963 93.7047 -81461.3020 578.5950 0.0000 0.0000 24290.1637 -37266.9655 308.6826 -61557.1292 -37092.7916 310.6096 133.4271 143.5770 351749.8973 1.4383 1.2756 LDB: ============= START OF LOAD BALANCING ============== 73807.2 LDB: ============== END OF LOAD BALANCING =============== 73807.2 LDB: =============== DONE WITH MIGRATION ================ 73807.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73807.6 LDB: Largest compute 3084 load 0.045930 is 14.0% of average load 0.328081 LDB: Average compute 0.011203 is 3.4% of average load 0.328081 LDB: TIME 73807.6 LOAD: AVG 0.328081 MAX 0.352818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73807.6 LOAD: AVG 0.328081 MAX 0.352818 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73807.6 LOAD: AVG 0.328081 MAX 0.345483 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73807.6 LDB: =============== DONE WITH MIGRATION ================ 73807.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46646000 -306.006 -220.175 3.9178 -220.175 -456.969 -102.487 3.9178 -102.487 -708.447 GPRESSURE: 46646000 -372.47 -285.834 149.783 -266.579 -477.895 54.7578 -50.9581 -112.344 -586.94 PRESSAVG: 46646000 31.1698 36.1463 -36.3861 36.1463 -25.8949 -30.2456 -36.3861 -30.2456 29.8 GPRESSAVG: 46646000 29.5307 34.512 -35.7568 34.8273 -26.5219 -29.4977 -37.7639 -27.0559 27.316 TIMING: 46646000 CPU: 73807.5, 0.00920993/step Wall: 73807.5, 0.00920993/step, 8.58058 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46646000 1910.8554 10597.3006 6880.8282 101.0805 -81607.8666 761.2212 0.0000 0.0000 24099.4905 -37257.0903 306.2595 -61356.5809 -37095.3331 309.6550 -490.4740 -479.1016 352774.9661 11.6916 10.1083 PRESSURE: 46646500 -42.2319 6.21867 -472.304 6.21867 149.494 -7.92429 -472.304 -7.92429 -16.8288 GPRESSURE: 46646500 64.7022 -22.925 -454.092 -69.6362 140.949 -30.2703 -464.465 236.803 -55.0671 PRESSAVG: 46646500 -51.5866 -0.786334 -28.0742 -0.786334 9.80198 -24.4307 -28.0742 -24.4307 -11.4156 GPRESSAVG: 46646500 -51.8999 -1.76575 -28.2497 -2.84059 9.62774 -23.8457 -28.5565 -25.7749 -12.7657 TIMING: 46646500 CPU: 73812.1, 0.00914899/step Wall: 73812.1, 0.00914899/step, 8.52254 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46646500 1857.1767 10484.4259 6835.1456 90.8122 -81722.8814 814.2640 0.0000 0.0000 24563.9840 -37077.0730 312.1623 -61641.0570 -36896.1779 310.0056 30.1443 50.1946 351236.0559 -17.7334 -18.3459 PRESSURE: 46647000 -464.957 -79.679 -296.548 -79.679 39.0787 -471.726 -296.548 -471.726 -545.061 GPRESSURE: 46647000 -366.323 -104.135 -274.784 -87.1031 74.4645 -427.976 -156.806 -280.901 -603.009 PRESSAVG: 46647000 -29.4992 7.57222 11.8961 7.57222 69.7336 -1.80547 11.8961 -1.80547 -2.08987 GPRESSAVG: 46647000 -30.3811 6.95191 13.4544 7.7351 69.3587 -0.804505 12.6026 -0.862837 -2.30752 TIMING: 46647000 CPU: 73816.7, 0.00924801/step Wall: 73816.7, 0.00924801/step, 8.61349 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46647000 1891.3467 10400.4522 6886.8755 87.9688 -81673.3354 739.3476 0.0000 0.0000 24293.0088 -37374.3358 308.7187 -61667.3445 -37198.9216 309.9540 -323.6462 -298.2892 350873.0168 12.7148 12.2234 LDB: ============= START OF LOAD BALANCING ============== 73822 LDB: ============== END OF LOAD BALANCING =============== 73822 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73822 LDB: ============= START OF LOAD BALANCING ============== 73822.3 LDB: Largest compute 304 load 0.046474 is 14.2% of average load 0.327630 LDB: Average compute 0.011192 is 3.4% of average load 0.327630 LDB: TIME 73822.3 LOAD: AVG 0.32763 MAX 0.35772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73822.3 LOAD: AVG 0.32763 MAX 0.35772 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73822.3 LOAD: AVG 0.32763 MAX 0.344908 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73822.3 LDB: =============== DONE WITH MIGRATION ================ 73822.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46647500 -188.572 6.93988 -62.9164 6.93988 111.613 144.431 -62.9164 144.431 264.627 GPRESSURE: 46647500 15.1274 123.392 -66.6479 -224.523 33.2112 -56.3038 -11.553 157.523 261.72 PRESSAVG: 46647500 -96.3627 -21.2042 34.6582 -21.2042 58.4504 -43.0433 34.6582 -43.0433 -9.20757 GPRESSAVG: 46647500 -95.2725 -19.6648 32.9865 -22.1766 59.6906 -45.7845 33.906 -41.4371 -8.73183 TIMING: 46647500 CPU: 73821.4, 0.00929535/step Wall: 73821.4, 0.00929534/step, 8.65629 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46647500 1830.1458 10514.1347 6884.3857 95.1720 -81529.5114 800.0346 0.0000 0.0000 24202.1375 -37203.5012 307.5639 -61405.6387 -37031.1339 308.3086 62.5561 103.3529 351286.2872 -15.7066 -14.7713 PRESSURE: 46648000 237.204 -219.073 -76.0325 -219.073 188.46 -55.7178 -76.0325 -55.7178 -63.2087 GPRESSURE: 46648000 282.386 -126.463 49.0707 -251.685 342.115 6.90095 -153.201 64.783 -210.162 PRESSAVG: 46648000 -95.1387 -44.0493 58.2932 -44.0493 71.357 -82.3168 58.2932 -82.3168 -29.3012 GPRESSAVG: 46648000 -95.8596 -44.7246 59.3511 -43.3051 72.4288 -82.0667 60.2256 -82.3126 -29.9365 TIMING: 46648000 CPU: 73826, 0.00918492/step Wall: 73826, 0.00918492/step, 8.55218 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46648000 1858.2573 10266.9381 6848.0276 79.2315 -81707.4391 965.2497 0.0000 0.0000 24327.0334 -37362.7016 309.1511 -61689.7350 -37187.6180 308.2070 120.8184 138.1131 350536.8883 -17.6943 -17.7891 PRESSURE: 46648500 106.352 116.417 -334.698 116.417 -572.732 81.7195 -334.698 81.7195 -394.681 GPRESSURE: 46648500 185.821 150.641 -372.115 123.779 -589.57 163.975 -456.597 125.649 -363.381 PRESSAVG: 46648500 -21.1361 -24.7909 68.7903 -24.7909 43.1788 10.8817 68.7903 10.8817 -29.658 GPRESSAVG: 46648500 -19.8484 -24.7045 71.6634 -24.6682 42.7276 12.9452 69.1199 12.1708 -28.8906 TIMING: 46648500 CPU: 73830.6, 0.00931715/step Wall: 73830.6, 0.00931715/step, 8.67401 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46648500 1878.6092 10381.2894 6868.1641 107.9520 -81591.7159 644.5425 0.0000 0.0000 24396.6147 -37314.5441 310.0354 -61711.1588 -37138.5209 308.8042 -287.0205 -255.7099 349284.9806 -2.5384 -2.0038 LDB: ============= START OF LOAD BALANCING ============== 73836.8 LDB: ============== END OF LOAD BALANCING =============== 73836.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73836.8 LDB: ============= START OF LOAD BALANCING ============== 73837.2 LDB: Largest compute 3083 load 0.047129 is 14.4% of average load 0.328196 LDB: Average compute 0.011236 is 3.4% of average load 0.328196 LDB: TIME 73837.2 LOAD: AVG 0.328196 MAX 0.352896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73837.2 LOAD: AVG 0.328196 MAX 0.352896 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73837.2 LOAD: AVG 0.328196 MAX 0.345709 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73837.2 LDB: =============== DONE WITH MIGRATION ================ 73837.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46649000 -157.36 -213.276 1.67918 -213.276 -331.421 208.814 1.67918 208.814 -311.932 GPRESSURE: 46649000 -54.6047 -232.353 -0.962942 -187.161 -233.893 127.972 104.472 232.569 -350.915 PRESSAVG: 46649000 4.48839 -5.08248 5.57019 -5.08248 10.87 -2.22714 5.57019 -2.22714 -32.1712 GPRESSAVG: 46649000 5.12388 -4.23953 4.44034 -4.48874 10.3224 -0.944619 5.18388 -2.92447 -31.1918 TIMING: 46649000 CPU: 73835.3, 0.00938902/step Wall: 73835.3, 0.00938902/step, 8.73961 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46649000 1919.9430 10394.2471 6882.3819 91.8180 -81525.2121 683.5978 0.0000 0.0000 24386.6050 -37166.6193 309.9081 -61553.2243 -37001.0406 309.6506 -266.9044 -213.1375 349960.4706 -5.6043 -5.2485 PRESSURE: 46649500 -163.898 -260.379 355.983 -260.379 717.468 -4.23356 355.983 -4.23356 559.562 GPRESSURE: 46649500 112.736 -171.733 221.805 -206.547 700.625 -255.475 492.591 192.794 351.333 PRESSAVG: 46649500 -26.5286 -8.77559 -19.477 -8.77559 26.5444 -27.163 -19.477 -27.163 -13.2842 GPRESSAVG: 46649500 -27.1574 -10.1866 -18.3455 -8.82271 25.1643 -27.2835 -20.495 -27.3219 -13.4804 TIMING: 46649500 CPU: 73839.9, 0.00918456/step Wall: 73839.9, 0.00918455/step, 8.54801 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46649500 1900.2734 10447.3025 6879.4111 87.6465 -81439.0966 624.5878 0.0000 0.0000 24440.6412 -37059.2341 310.5948 -61499.8753 -36886.0675 309.7396 371.0440 388.2310 351016.2459 -4.4228 -5.1578 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 421.613 -654.41 179.387 -654.41 -418.023 20.9666 179.387 20.9666 157.696 GPRESSURE: 46650000 416.576 -446.083 125.175 -471.724 -173.173 -124.983 110.455 98.8357 19.581 PRESSAVG: 46650000 37.6354 -34.7926 -1.12407 -34.7926 -9.15313 -25.4248 -1.12407 -25.4248 8.23275 GPRESSAVG: 46650000 36.4396 -35.5673 -2.9429 -33.9131 -8.7417 -24.9209 0.190699 -25.4254 8.05901 TIMING: 46650000 CPU: 73844.6, 0.00930889/step Wall: 73844.6, 0.00930889/step, 8.66244 hours remaining, 3926.589844 MB of memory 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 1854.0020 10432.9334 6899.4350 93.6650 -81560.6254 726.3670 0.0000 0.0000 24399.1363 -37155.0868 310.0674 -61554.2231 -36981.3097 310.4990 53.7621 87.6616 350590.2006 12.2383 11.9190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46650000 PRESSURE: 46650500 63.6673 20.2768 190.302 20.2768 272.28 64.679 190.302 64.679 -137.36 GPRESSURE: 46650500 8.30112 47.0578 152.36 -0.465208 253.05 60.072 104.558 -16.6722 15.8415 PRESSAVG: 46650500 -26.4299 73.8852 26.8177 73.8852 54.8904 -17.928 26.8177 -17.928 0.289565 GPRESSAVG: 46650500 -27.2897 73.8325 27.7407 74.2605 54.9042 -15.6742 26.428 -18.1128 0.305667 TIMING: 46650500 CPU: 73849.2, 0.00928182/step Wall: 73849.2, 0.00928182/step, 8.63596 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46650500 1944.5857 10370.0843 6876.6901 96.3346 -81495.4354 572.2914 0.0000 0.0000 24498.1250 -37137.3244 311.3254 -61635.4494 -36953.2391 310.0460 66.1960 92.3975 350656.3571 9.5834 9.3067 LDB: ============= START OF LOAD BALANCING ============== 73851.7 LDB: ============== END OF LOAD BALANCING =============== 73851.7 LDB: =============== DONE WITH MIGRATION ================ 73851.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73852 LDB: Largest compute 3084 load 0.047506 is 14.4% of average load 0.329685 LDB: Average compute 0.011234 is 3.4% of average load 0.329685 LDB: TIME 73852 LOAD: AVG 0.329685 MAX 0.368048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73852 LOAD: AVG 0.329685 MAX 0.368048 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73852 LOAD: AVG 0.329685 MAX 0.347213 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73852 LDB: =============== DONE WITH MIGRATION ================ 73852 Info: useSync: 1 useProxySync: 0 PRESSURE: 46651000 301.567 -117.385 106.174 -117.385 164.861 140.51 106.174 140.51 41.6469 GPRESSURE: 46651000 295.76 -74.1993 77.0773 -218.284 251.299 129.503 187.533 316.783 110.505 PRESSAVG: 46651000 -53.7564 14.9945 -38.2677 14.9945 65.983 -30.2817 -38.2677 -30.2817 5.30429 GPRESSAVG: 46651000 -54.2404 16.2225 -38.1396 15.8845 66.3392 -29.8929 -36.1561 -29.4697 4.89584 TIMING: 46651000 CPU: 73853.8, 0.00928046/step Wall: 73853.8, 0.00928046/step, 8.63341 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46651000 1866.7589 10497.7733 6929.1805 92.1037 -81594.5447 762.9295 0.0000 0.0000 24506.9152 -36938.8834 311.4371 -61445.7986 -36752.4330 310.2906 169.3583 219.1881 351637.7135 5.8436 5.6649 PRESSURE: 46651500 -260.168 312.327 -117.355 312.327 75.8746 -418.056 -117.355 -418.056 81.2067 GPRESSURE: 46651500 -83.2743 222.586 -99.1219 258.507 19.3355 -417.672 -217.457 -308.74 22.6216 PRESSAVG: 46651500 -12.3026 29.6534 16.4369 29.6534 37.8969 -30.8387 16.4369 -30.8387 -34.3272 GPRESSAVG: 46651500 -12.1735 28.7892 16.2437 28.0385 35.9539 -31.0426 16.2629 -30.5056 -34.0664 TIMING: 46651500 CPU: 73858.4, 0.00922029/step Wall: 73858.4, 0.00922029/step, 8.57615 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46651500 1890.9442 10326.0010 6934.1831 93.0099 -81305.4809 736.5690 0.0000 0.0000 24460.4367 -36864.3371 310.8464 -61324.7738 -36680.1842 311.0780 -34.3622 -13.7724 353211.7158 -2.9110 -3.4287 PRESSURE: 46652000 -159.386 -141.81 -474.02 -141.81 -194.281 -199.881 -474.02 -199.881 -350.692 GPRESSURE: 46652000 -79.534 -346.788 -320.332 -217.884 -347.47 -317.47 -410.383 -452.457 -239.777 PRESSAVG: 46652000 -35.356 -27.4106 -18.9627 -27.4106 69.2818 -3.32841 -18.9627 -3.32841 -23.1773 GPRESSAVG: 46652000 -35.1039 -28.4552 -18.306 -27.2797 69.252 -2.86547 -18.9577 -3.33226 -22.9489 TIMING: 46652000 CPU: 73863, 0.00915423/step Wall: 73863, 0.00915423/step, 8.51344 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46652000 1904.1315 10528.8675 6934.0142 92.1486 -81425.8503 746.8441 0.0000 0.0000 24347.5180 -36872.3264 309.4114 -61219.8444 -36700.7648 310.3756 -234.7862 -222.2604 352270.0365 3.5828 3.7331 LDB: ============= START OF LOAD BALANCING ============== 73866.4 LDB: ============== END OF LOAD BALANCING =============== 73866.4 LDB: =============== DONE WITH MIGRATION ================ 73866.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73866.8 LDB: Largest compute 3083 load 0.047099 is 14.4% of average load 0.327960 LDB: Average compute 0.011180 is 3.4% of average load 0.327960 LDB: TIME 73866.8 LOAD: AVG 0.32796 MAX 0.351095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73866.8 LOAD: AVG 0.32796 MAX 0.351095 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73866.8 LOAD: AVG 0.32796 MAX 0.345507 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73866.8 LDB: =============== DONE WITH MIGRATION ================ 73866.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46652500 -80.4552 200.998 137.417 200.998 -58.3402 -38.3132 137.417 -38.3132 50.7819 GPRESSURE: 46652500 -60.1821 162.358 180.937 373.711 24.0314 -270.618 144.72 -83.3521 48.768 PRESSAVG: 46652500 23.0466 35.5684 -3.91028 35.5684 -21.2833 -8.01921 -3.91028 -8.01921 -7.24706 GPRESSAVG: 46652500 21.6353 35.7049 -4.16414 35.6486 -21.5524 -10.3231 -4.13871 -6.57122 -7.00416 TIMING: 46652500 CPU: 73867.6, 0.00921074/step Wall: 73867.6, 0.00921074/step, 8.56471 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46652500 1892.5502 10506.9416 6892.1134 100.2447 -81378.9626 679.1326 0.0000 0.0000 24361.9245 -36946.0556 309.5945 -61307.9801 -36765.5406 311.0359 -29.3378 4.2057 351477.9703 -1.8279 -2.3071 PRESSURE: 46653000 449.631 120.975 -246.128 120.975 385.7 -103.418 -246.128 -103.418 401.105 GPRESSURE: 46653000 409.475 273.972 -299.886 145.442 350.821 -16.7697 -133.457 -105.769 528.096 PRESSAVG: 46653000 63.4468 -46.7033 6.95499 -46.7033 -23.625 -7.73251 6.95499 -7.73251 10.7869 GPRESSAVG: 46653000 61.401 -45.9565 8.44259 -47.0138 -23.1815 -7.82154 5.91174 -9.59708 10.0046 TIMING: 46653000 CPU: 73872.2, 0.00918528/step Wall: 73872.2, 0.00918528/step, 8.53976 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46653000 1865.9155 10334.9394 6956.2823 85.1265 -81550.5704 680.3585 0.0000 0.0000 24446.3343 -37181.6138 310.6672 -61627.9481 -37004.8915 309.5549 412.1454 429.4641 349065.5547 16.8696 16.0747 PRESSURE: 46653500 -135.03 -75.7316 123.443 -75.7316 135.749 74.3819 123.443 74.3819 -70.3959 GPRESSURE: 46653500 -200.723 -160.082 254.475 69.369 337.655 120.773 103.903 50.4856 -146.097 PRESSAVG: 46653500 13.6047 20.6804 38.576 20.6804 -38.6628 29.5615 38.576 29.5615 -0.780488 GPRESSAVG: 46653500 13.8868 21.1932 37.5208 19.3979 -39.1583 32.0857 38.7505 30.6336 -1.35013 TIMING: 46653500 CPU: 73876.8, 0.00924446/step Wall: 73876.8, 0.00924446/step, 8.5935 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46653500 1934.8968 10445.9690 6896.6363 107.2892 -81420.7735 727.5977 0.0000 0.0000 24282.4866 -37025.8979 308.5850 -61308.3844 -36843.5711 310.0760 -23.2256 -3.0551 350650.6391 -8.6129 -8.8739 LDB: ============= START OF LOAD BALANCING ============== 73881.2 LDB: ============== END OF LOAD BALANCING =============== 73881.2 LDB: =============== DONE WITH MIGRATION ================ 73881.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73881.5 LDB: Largest compute 3083 load 0.047098 is 14.4% of average load 0.327487 LDB: Average compute 0.011185 is 3.4% of average load 0.327487 LDB: TIME 73881.5 LOAD: AVG 0.327487 MAX 0.359955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73881.6 LOAD: AVG 0.327487 MAX 0.359955 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73881.6 LOAD: AVG 0.327487 MAX 0.345024 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73881.6 LDB: =============== DONE WITH MIGRATION ================ 73881.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46654000 -352.214 -36.3116 -177.938 -36.3116 -103.978 -292.899 -177.938 -292.899 90.1068 GPRESSURE: 46654000 -282.716 -65.8453 -152.49 135.313 42.4939 -178.017 7.60782 -99.1644 -52.2945 PRESSAVG: 46654000 -35.3621 49.2798 -9.26465 49.2798 29.0461 27.6841 -9.26465 27.6841 26.6827 GPRESSAVG: 46654000 -35.3251 47.4786 -9.49582 50.5025 28.3546 27.321 -8.03879 26.8608 27.4469 TIMING: 46654000 CPU: 73881.5, 0.00929283/step Wall: 73881.5, 0.00929283/step, 8.63717 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46654000 1949.7537 10409.6145 6926.4340 96.5424 -81552.4206 750.5854 0.0000 0.0000 24425.5876 -36993.9030 310.4035 -61419.4907 -36800.2940 310.5790 -122.0282 -97.5056 351124.3719 6.7889 6.8255 PRESSURE: 46654500 -287.287 -250.431 -392.038 -250.431 275.077 269.308 -392.038 269.308 -242.796 GPRESSURE: 46654500 -189.614 -120.262 -387.409 -178.26 399.31 135.238 -440.616 418.758 -413.73 PRESSAVG: 46654500 -19.0778 60.6841 18.8324 60.6841 31.5313 27.2869 18.8324 27.2869 -34.859 GPRESSAVG: 46654500 -19.1567 60.8348 19.1434 63.0824 31.6865 27.633 18.9507 27.2418 -34.8546 TIMING: 46654500 CPU: 73886.1, 0.0091895/step Wall: 73886.1, 0.0091895/step, 8.53986 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46654500 1924.4371 10598.7625 6934.3757 87.6980 -81484.3043 799.8193 0.0000 0.0000 24536.0993 -36603.1125 311.8079 -61139.2118 -36432.9708 312.2138 -85.0020 -68.0112 350289.3372 -7.4685 -7.4416 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 180.293 -220.703 112.928 -220.703 442.345 -455.722 112.928 -455.722 -266.471 GPRESSURE: 46655000 271.598 -148.307 217.244 -165.593 349.086 -283.829 111.052 -453.022 -278.18 PRESSAVG: 46655000 -19.0295 21.4805 -6.36144 21.4805 -0.183493 62.3414 -6.36144 62.3414 24.5334 GPRESSAVG: 46655000 -19.1914 22.66 -6.59265 18.5377 -2.67265 61.6937 -7.75396 63.1242 25.7249 TIMING: 46655000 CPU: 73890.7, 0.00925909/step Wall: 73890.7, 0.00925909/step, 8.60324 hours remaining, 3926.589844 MB of memory 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 1869.0370 10377.0755 6913.3352 102.4776 -81411.2623 573.3166 0.0000 0.0000 24391.8168 -37184.2036 309.9744 -61576.0204 -37006.9947 311.4785 118.7223 114.1677 350114.4088 1.7735 1.2869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46655000 LDB: ============= START OF LOAD BALANCING ============== 73895.9 LDB: ============== END OF LOAD BALANCING =============== 73895.9 LDB: =============== DONE WITH MIGRATION ================ 73895.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73896.3 LDB: Largest compute 454 load 0.043794 is 13.4% of average load 0.327715 LDB: Average compute 0.011213 is 3.4% of average load 0.327715 LDB: TIME 73896.3 LOAD: AVG 0.327715 MAX 0.355067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73896.3 LOAD: AVG 0.327715 MAX 0.355067 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73896.3 LOAD: AVG 0.327715 MAX 0.3455 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73896.3 LDB: =============== DONE WITH MIGRATION ================ 73896.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46655500 -514.74 -196.169 -100.573 -196.169 -399.282 318.868 -100.573 318.868 -83.7626 GPRESSURE: 46655500 -357.876 -164.339 -260.569 -361.294 -456.65 399.549 -132.391 189.163 -109.299 PRESSAVG: 46655500 26.615 6.12307 7.14348 6.12307 -50.3652 -62.6829 7.14348 -62.6829 25.5877 GPRESSAVG: 46655500 27.944 4.5671 5.99701 7.09309 -49.8151 -61.3016 6.58078 -64.3145 24.4202 TIMING: 46655500 CPU: 73895.3, 0.00922852/step Wall: 73895.3, 0.00922852/step, 8.57355 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46655500 1952.8222 10417.8502 6887.1220 99.6837 -81686.9182 634.7287 0.0000 0.0000 24472.9221 -37221.7892 311.0051 -61694.7114 -37049.7784 309.5874 -332.5948 -307.9417 349451.5477 0.6125 0.8497 PRESSURE: 46656000 -833.42 207.672 117.784 207.672 -696.268 26.5352 117.784 26.5352 -666.687 GPRESSURE: 46656000 -643.012 355.895 108.693 139.683 -722.622 79.9186 60.1593 -121.222 -767.209 PRESSAVG: 46656000 55.1022 -22.6828 17.446 -22.6828 -23.2011 47.7793 17.446 47.7793 27.0847 GPRESSAVG: 46656000 52.3648 -20.778 17.9595 -24.5024 -23.2922 45.4474 17.1796 48.8483 28.3961 TIMING: 46656000 CPU: 73899.9, 0.00921487/step Wall: 73899.9, 0.00921487/step, 8.55959 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46656000 1958.6388 10493.7613 6885.4072 100.2751 -81072.4507 364.7499 0.0000 0.0000 24345.8042 -36923.8142 309.3896 -61269.6184 -36746.9543 310.0685 -732.1251 -710.9475 351168.4006 19.6619 19.1563 PRESSURE: 46656500 203.883 -3.68034 11.3267 -3.68034 307.56 263.356 11.3267 263.356 260.247 GPRESSURE: 46656500 283.574 -83.077 74.9325 156.02 349.652 78.4491 -1.95771 146.555 143.701 PRESSAVG: 46656500 -17.6891 -28.4528 23.7763 -28.4528 48.6559 6.10554 23.7763 6.10554 -12.8631 GPRESSAVG: 46656500 -17.3446 -30.1949 24.777 -28.7715 47.2694 5.26274 23.0619 6.16561 -12.2935 TIMING: 46656500 CPU: 73904.5, 0.00921271/step Wall: 73904.5, 0.00921271/step, 8.55631 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46656500 1873.4104 10515.1243 6900.8273 76.7628 -81403.4544 748.0419 0.0000 0.0000 24527.9782 -36761.3095 311.7047 -61289.2878 -36587.6752 310.7025 257.2296 258.9755 350739.6286 6.0346 5.8771 LDB: ============= START OF LOAD BALANCING ============== 73910.7 LDB: ============== END OF LOAD BALANCING =============== 73910.7 LDB: =============== DONE WITH MIGRATION ================ 73910.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73911.1 LDB: Largest compute 3084 load 0.045845 is 14.0% of average load 0.327764 LDB: Average compute 0.011192 is 3.4% of average load 0.327764 LDB: TIME 73911.1 LOAD: AVG 0.327764 MAX 0.350289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73911.1 LOAD: AVG 0.327764 MAX 0.350289 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73911.1 LOAD: AVG 0.327764 MAX 0.345157 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73911.1 LDB: =============== DONE WITH MIGRATION ================ 73911.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46657000 662.218 -12.9467 -165.696 -12.9467 625.351 -325.907 -165.696 -325.907 721.712 GPRESSURE: 46657000 885.287 -90.8376 -151.595 31.1307 512.381 -292.707 -97.0255 -309.773 649.158 PRESSAVG: 46657000 66.2549 -50.1874 15.7394 -50.1874 2.31795 53.9362 15.7394 53.9362 21.311 GPRESSAVG: 46657000 67.196 -48.1869 14.8884 -48.3475 2.47904 53.1741 15.4459 55.5264 21.8275 TIMING: 46657000 CPU: 73909.2, 0.00925613/step Wall: 73909.2, 0.00925613/step, 8.59534 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46657000 1793.5614 10423.7439 6906.1479 101.9685 -81611.7478 947.0244 0.0000 0.0000 24580.9038 -36858.3978 312.3773 -61439.3016 -36680.3478 310.5306 669.7604 682.2752 350080.0499 29.9613 30.5009 PRESSURE: 46657500 -338.738 -41.7418 372.009 -41.7418 -105.766 267.04 372.009 267.04 -510.03 GPRESSURE: 46657500 -291.561 -161.909 344.027 -317.945 -18.0598 269.051 355.381 169.95 -492.112 PRESSAVG: 46657500 -10.6673 -34.7548 20.8975 -34.7548 -6.90089 -14.8562 20.8975 -14.8562 17.8445 GPRESSAVG: 46657500 -11.6464 -35.5259 21.4428 -34.5196 -6.60891 -15.0939 19.1019 -16.1738 17.6275 TIMING: 46657500 CPU: 73913.8, 0.00931217/step Wall: 73913.8, 0.00931217/step, 8.6461 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46657500 1942.9334 10369.0951 6901.9858 95.6399 -81291.3461 455.9081 0.0000 0.0000 24248.4472 -37277.3366 308.1524 -61525.7837 -37109.1961 310.0535 -318.1776 -267.2444 350814.0760 0.0921 -0.2093 PRESSURE: 46658000 352.043 172.554 119.323 172.554 -313.232 -108.517 119.323 -108.517 494.428 GPRESSURE: 46658000 410.005 291.042 309.554 107.748 -200.874 -70.8279 150.919 -109.12 468.455 PRESSAVG: 46658000 -17.7839 -9.01289 0.520698 -9.01289 -25.6968 -10.5078 0.520698 -10.5078 -6.61177 GPRESSAVG: 46658000 -16.7774 -11.7845 2.23887 -8.03607 -26.3116 -9.34135 1.74235 -8.8488 -8.06043 TIMING: 46658000 CPU: 73918.4, 0.00923954/step Wall: 73918.4, 0.00923954/step, 8.57737 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46658000 1836.8371 10371.4942 6885.6709 85.8920 -81490.4091 747.5190 0.0000 0.0000 24464.1644 -37098.8315 310.8938 -61562.9959 -36921.7659 308.9959 177.7463 225.8621 350740.6789 -16.6975 -17.0498 PRESSURE: 46658500 -376.609 13.3809 -103.601 13.3809 26.3885 -35.5567 -103.601 -35.5567 -514.004 GPRESSURE: 46658500 -348.158 194.634 -25.344 120.358 20.9364 -190.467 -276.87 -119.656 -443.805 PRESSAVG: 46658500 -15.475 -1.83027 -21.0359 -1.83027 -0.649974 -13.8955 -21.0359 -13.8955 15.0708 GPRESSAVG: 46658500 -17.3777 0.317924 -20.8399 -1.41544 1.13576 -12.647 -20.5691 -15.9591 16.2159 TIMING: 46658500 CPU: 73923.1, 0.00922413/step Wall: 73923.1, 0.00922413/step, 8.56178 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46658500 1953.9114 10390.7898 6974.9968 88.6046 -81211.8114 468.4243 0.0000 0.0000 24520.9468 -36814.1378 311.6154 -61335.0847 -36633.5634 310.2031 -288.0748 -257.0088 349013.7870 -0.3514 -0.0087 LDB: ============= START OF LOAD BALANCING ============== 73925.5 LDB: ============== END OF LOAD BALANCING =============== 73925.5 LDB: =============== DONE WITH MIGRATION ================ 73925.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73925.9 LDB: Largest compute 3083 load 0.043177 is 13.1% of average load 0.328741 LDB: Average compute 0.011244 is 3.4% of average load 0.328741 LDB: TIME 73925.9 LOAD: AVG 0.328741 MAX 0.354619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73925.9 LOAD: AVG 0.328741 MAX 0.354619 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73925.9 LOAD: AVG 0.328741 MAX 0.346305 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73925.9 LDB: =============== DONE WITH MIGRATION ================ 73925.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46659000 320.224 -116.682 -330.717 -116.682 -382.303 -432.355 -330.717 -432.355 -236.701 GPRESSURE: 46659000 259.705 -50.3948 -159.938 -266.174 -265.797 -428.567 -275.207 -432.072 -266.89 PRESSAVG: 46659000 -26.328 36.2878 -18.4095 36.2878 37.887 -33.6617 -18.4095 -33.6617 17.5778 GPRESSAVG: 46659000 -25.5911 35.7666 -19.7748 35.5482 37.9606 -32.7668 -17.8213 -31.7856 16.7557 TIMING: 46659000 CPU: 73927.7, 0.0091871/step Wall: 73927.7, 0.0091871/step, 8.52614 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46659000 1921.4706 10376.1227 6960.9785 72.3608 -81332.9087 734.9116 0.0000 0.0000 24400.9723 -36866.0923 310.0907 -61267.0645 -36692.7126 311.3962 -99.5936 -90.9942 350491.4392 9.7123 9.7084 PRESSURE: 46659500 448.542 91.9297 -31.9274 91.9297 73.9695 -29.9369 -31.9274 -29.9369 -555.769 GPRESSURE: 46659500 406.681 40.4959 -97.8546 33.9416 208.139 -108.412 173.725 95.295 -657.402 PRESSAVG: 46659500 45.68 -6.53592 -36.7619 -6.53592 5.31601 17.8885 -36.7619 17.8885 -2.33113 GPRESSAVG: 46659500 46.1105 -6.66186 -34.9505 -4.60998 4.43814 17.2252 -35.525 18.1103 -3.18401 TIMING: 46659500 CPU: 73932.3, 0.00923325/step Wall: 73932.3, 0.00923325/step, 8.56769 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46659500 1892.7805 10352.9413 6923.8345 83.3877 -81460.1025 702.6814 0.0000 0.0000 24635.9513 -36868.5257 313.0769 -61504.4770 -36686.4685 310.4732 -11.0858 -14.1940 350365.9040 16.2216 15.7882 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 -31.9544 -217.706 178.209 -217.706 -18.6059 -261.039 178.209 -261.039 -89.8511 GPRESSURE: 46660000 -89.863 -115.559 95.2069 -166.477 -12.5354 -277.569 209.195 -113.619 18.7531 PRESSAVG: 46660000 38.1112 -45.862 4.46067 -45.862 -14.7159 40.0092 4.46067 40.0092 -26.7018 GPRESSAVG: 46660000 35.7765 -44.4494 2.2422 -48.0199 -15.8714 38.1076 2.80699 38.1576 -25.9915 TIMING: 46660000 CPU: 73936.9, 0.00928317/step Wall: 73936.9, 0.00928317/step, 8.61272 hours remaining, 3926.589844 MB of memory 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 1880.3087 10540.7000 6895.0043 88.0122 -81385.2900 525.5913 0.0000 0.0000 24312.4540 -37143.2194 308.9658 -61455.6734 -36965.7537 310.4438 -46.8038 -27.8818 350735.0173 -1.1021 -2.0288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46660000 LDB: ============= START OF LOAD BALANCING ============== 73940.3 LDB: ============== END OF LOAD BALANCING =============== 73940.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73940.3 LDB: ============= START OF LOAD BALANCING ============== 73940.7 LDB: Largest compute 454 load 0.046461 is 14.1% of average load 0.329766 LDB: Average compute 0.011239 is 3.4% of average load 0.329766 LDB: TIME 73940.7 LOAD: AVG 0.329766 MAX 0.357601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73940.7 LOAD: AVG 0.329766 MAX 0.357601 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73940.7 LOAD: AVG 0.329766 MAX 0.347529 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73940.7 LDB: =============== DONE WITH MIGRATION ================ 73940.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46660500 -237.783 -460.141 -377.494 -460.141 200.597 -13.4995 -377.494 -13.4995 -690.957 GPRESSURE: 46660500 -89.3202 -380.714 -249.993 -254.795 79.9384 -300.35 -310.217 33.6851 -699.001 PRESSAVG: 46660500 47.156 9.22062 -12.7296 9.22062 -7.46003 11.4375 -12.7296 11.4375 1.53957 GPRESSAVG: 46660500 46.544 9.45973 -15.3904 10.6798 -8.38542 10.6877 -9.60051 11.8363 0.966079 TIMING: 46660500 CPU: 73941.5, 0.00924398/step Wall: 73941.5, 0.00924398/step, 8.57507 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46660500 1915.2416 10468.8098 6970.4904 89.9347 -81168.8692 489.8418 0.0000 0.0000 24354.3731 -36880.1778 309.4985 -61234.5509 -36695.7850 311.2014 -242.7144 -236.1275 350482.6603 13.7452 13.0416 PRESSURE: 46661000 58.9234 -438.244 -19.355 -438.244 318.263 -66.575 -19.355 -66.575 144.836 GPRESSURE: 46661000 157.841 -502.388 -56.2997 -306.01 276.991 6.51427 -191.671 -100.032 159.444 PRESSAVG: 46661000 63.3095 -47.4704 -35.7409 -47.4704 -18.4522 -9.12096 -35.7409 -9.12096 19.6745 GPRESSAVG: 46661000 62.2926 -45.3451 -34.3869 -49.6749 -19.1141 -8.44635 -37.0278 -11.0283 19.3846 TIMING: 46661000 CPU: 73946.1, 0.00920777/step Wall: 73946.1, 0.00920777/step, 8.54021 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46661000 1915.7345 10458.7089 6927.5039 88.1473 -81431.4495 739.3984 0.0000 0.0000 24523.1140 -36778.8425 311.6429 -61301.9566 -36601.0225 310.6400 174.0076 198.0919 350235.2875 21.5106 20.8544 PRESSURE: 46661500 102.3 -127.044 237.302 -127.044 70.2823 -230.039 237.302 -230.039 -168.582 GPRESSURE: 46661500 205.554 -156.42 252.613 26.3475 -114.409 -96.4315 158.566 -219.71 -53.2265 PRESSAVG: 46661500 15.3342 20.5351 -32.3391 20.5351 -7.3134 -36.6821 -32.3391 -36.6821 -8.72096 GPRESSAVG: 46661500 14.9715 20.0065 -32.7745 23.0597 -8.25397 -35.017 -31.1519 -37.0396 -7.74025 TIMING: 46661500 CPU: 73950.7, 0.00921845/step Wall: 73950.7, 0.00921846/step, 8.54884 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46661500 1935.1916 10365.9422 6965.7726 88.1297 -81188.0189 524.9775 0.0000 0.0000 24553.3394 -36754.6658 312.0270 -61308.0052 -36563.7143 311.5231 1.3333 12.6397 351024.0292 -0.2334 -0.3409 LDB: ============= START OF LOAD BALANCING ============== 73955 LDB: ============== END OF LOAD BALANCING =============== 73955 LDB: =============== DONE WITH MIGRATION ================ 73955 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73955.4 LDB: Largest compute 3083 load 0.046831 is 14.2% of average load 0.328673 LDB: Average compute 0.011238 is 3.4% of average load 0.328673 LDB: TIME 73955.4 LOAD: AVG 0.328673 MAX 0.35638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73955.4 LOAD: AVG 0.328673 MAX 0.35638 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73955.4 LOAD: AVG 0.328673 MAX 0.345987 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73955.4 LDB: =============== DONE WITH MIGRATION ================ 73955.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46662000 -428.064 313.096 292.283 313.096 -180.899 116.513 292.283 116.513 76.9617 GPRESSURE: 46662000 -361.967 180.108 221.848 349.944 -199.971 -25.8374 443.855 69.1658 119.391 PRESSAVG: 46662000 55.9266 7.02394 11.4556 7.02394 -53.8137 -39.0795 11.4556 -39.0795 21.0816 GPRESSAVG: 46662000 56.4975 8.12492 10.3219 8.92448 -53.1593 -40.8968 12.1893 -39.7586 20.7429 TIMING: 46662000 CPU: 73955.4, 0.00921617/step Wall: 73955.4, 0.00921617/step, 8.54544 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46662000 1961.4736 10523.0027 6844.1451 89.1229 -81381.2071 596.9452 0.0000 0.0000 24455.5168 -36911.0008 310.7839 -61366.5176 -36735.1612 311.2518 -177.3338 -147.5159 351394.4223 7.7315 8.0270 PRESSURE: 46662500 46.9081 -138.616 193.399 -138.616 -252.268 149.262 193.399 149.262 344.057 GPRESSURE: 46662500 27.0087 -232.561 245.014 -118.375 -272.778 128.843 264.312 88.342 382.584 PRESSAVG: 46662500 -13.181 -11.99 20.3745 -11.99 35.3082 -9.63213 20.3745 -9.63213 5.94917 GPRESSAVG: 46662500 -13.5786 -11.3632 23.2209 -12.3292 34.2844 -9.7566 19.0939 -9.58713 5.74996 TIMING: 46662500 CPU: 73960, 0.00919164/step Wall: 73960, 0.00919164/step, 8.52142 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46662500 1859.9825 10502.5770 6855.0503 82.8938 -80829.5412 550.8916 0.0000 0.0000 24389.7089 -36588.4371 309.9476 -60978.1461 -36415.8797 310.5540 46.2324 45.6048 354295.3039 9.3588 8.8186 PRESSURE: 46663000 7.5117 336.615 56.7013 336.615 -37.2243 473.269 56.7013 473.269 5.09641 GPRESSURE: 46663000 69.5818 247.926 -41.7185 479.994 -3.61459 442.311 -2.88769 441.2 -43.6527 PRESSAVG: 46663000 -94.673 -37.4608 13.3772 -37.4608 75.7522 4.27839 13.3772 4.27839 -32.0028 GPRESSAVG: 46663000 -92.8668 -38.4431 15.1824 -34.0144 74.4152 4.49384 13.3634 3.47162 -30.8207 TIMING: 46663000 CPU: 73964.5, 0.00919556/step Wall: 73964.5, 0.00919556/step, 8.52377 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46663000 1978.7148 10534.2728 6912.0824 89.7307 -81237.0655 663.0758 0.0000 0.0000 24372.1962 -36686.9929 309.7250 -61059.1891 -36511.6254 311.6765 -8.2054 7.4382 351225.4227 -16.9746 -16.4241 LDB: ============= START OF LOAD BALANCING ============== 73969.8 LDB: ============== END OF LOAD BALANCING =============== 73969.8 LDB: =============== DONE WITH MIGRATION ================ 73969.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73970.2 LDB: Largest compute 3083 load 0.045825 is 13.9% of average load 0.328499 LDB: Average compute 0.011194 is 3.4% of average load 0.328499 LDB: TIME 73970.2 LOAD: AVG 0.328499 MAX 0.356932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73970.2 LOAD: AVG 0.328499 MAX 0.356932 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73970.2 LOAD: AVG 0.328499 MAX 0.346288 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73970.2 LDB: =============== DONE WITH MIGRATION ================ 73970.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46663500 -867.31 -81.9365 -63.2618 -81.9365 -505.367 35.5082 -63.2618 35.5082 -165.65 GPRESSURE: 46663500 -859.785 84.2262 5.73239 -122.794 -456.607 116.489 -41.8785 98.6602 -83.7495 PRESSAVG: 46663500 19.4683 -62.6665 -8.67885 -62.6665 31.8469 35.1521 -8.67885 35.1521 21.2436 GPRESSAVG: 46663500 18.3419 -61.1607 -8.44331 -64.2223 32.2544 36.1788 -10.2109 35.6653 21.9668 TIMING: 46663500 CPU: 73969.2, 0.00928577/step Wall: 73969.2, 0.00928576/step, 8.6061 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46663500 1867.4631 10208.8540 6919.8930 89.7167 -81284.2324 563.6652 0.0000 0.0000 24464.1809 -37170.4594 310.8940 -61634.6403 -36993.0703 310.6782 -512.7757 -466.7138 351078.8563 24.1863 24.1877 PRESSURE: 46664000 -8.3846 -68.8419 -305.331 -68.8419 52.0722 150.123 -305.331 150.123 -315.516 GPRESSURE: 46664000 -53.3133 -47.7876 -251.296 -195.159 111.705 288.626 -348.709 81.5045 -286.06 PRESSAVG: 46664000 -7.87853 -25.0245 -51.9983 -25.0245 4.1041 38.447 -51.9983 38.447 -16.3005 GPRESSAVG: 46664000 -6.30682 -24.7407 -52.672 -24.8519 3.89905 36.4671 -53.7721 39.9405 -16.2056 TIMING: 46664000 CPU: 73973.8, 0.00924276/step Wall: 73973.8, 0.00924276/step, 8.56496 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46664000 1918.9287 10447.5790 6943.1312 89.0105 -81235.3564 664.6234 0.0000 0.0000 24202.9752 -36969.1084 307.5746 -61172.0836 -36793.8494 310.0887 -90.6093 -75.8894 351485.1722 -6.6916 -6.2045 PRESSURE: 46664500 21.0905 -70.0621 -325.817 -70.0621 -238.67 185.351 -325.817 185.351 281.002 GPRESSURE: 46664500 138.386 -69.6871 -332.402 -63.6601 -184.367 200.75 -147.163 329.715 127.752 PRESSAVG: 46664500 -32.1544 40.0159 -24.0985 40.0159 42.2902 39.3073 -24.0985 39.3073 29.6902 GPRESSAVG: 46664500 -32.346 38.7789 -24.9915 40.8993 43.8866 38.0599 -21.7213 36.5518 28.1388 TIMING: 46664500 CPU: 73978.4, 0.00926866/step Wall: 73978.4, 0.00926866/step, 8.58767 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46664500 1879.1319 10451.3990 6873.9861 95.5683 -81168.5805 550.7634 0.0000 0.0000 24325.9884 -36991.7435 309.1378 -61317.7319 -36817.6856 310.1708 21.1407 27.2569 350506.9223 13.2753 13.2265 LDB: ============= START OF LOAD BALANCING ============== 73984.6 LDB: ============== END OF LOAD BALANCING =============== 73984.6 LDB: =============== DONE WITH MIGRATION ================ 73984.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73985 LDB: Largest compute 3083 load 0.043574 is 13.3% of average load 0.327151 LDB: Average compute 0.011180 is 3.4% of average load 0.327151 LDB: TIME 73985 LOAD: AVG 0.327151 MAX 0.355765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73985 LOAD: AVG 0.327151 MAX 0.355765 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73985 LOAD: AVG 0.327151 MAX 0.344867 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73985 LDB: =============== DONE WITH MIGRATION ================ 73985 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46665000 WRITING COORDINATES TO RESTART FILE AT STEP 46665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46665000 88.7681 -187.308 74.1173 -187.308 357.517 123.06 74.1173 123.06 630.589 GPRESSURE: 46665000 211.15 -155.287 228.092 -73.9719 376.151 -7.43267 170.65 92.3581 592.645 PRESSAVG: 46665000 -25.8921 -39.0412 -23.2731 -39.0412 3.28748 32.1766 -23.2731 32.1766 -6.95518 GPRESSAVG: 46665000 -26.9009 -38.2373 -22.2635 -38.441 3.07565 33.0545 -24.0506 31.6604 -6.71631 TIMING: 46665000 CPU: 73983.1, 0.00933002/step Wall: 73983.1, 0.00933002/step, 8.64323 hours remaining, 3926.589844 MB of memory 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 1898.9228 10426.3862 6858.8925 92.4658 -80963.8124 584.7968 0.0000 0.0000 24342.1047 -36760.2437 309.3426 -61102.3484 -36591.2363 310.3683 358.9580 393.3157 351871.6825 -9.8533 -10.1805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46665000 PRESSURE: 46665500 -2.37284 93.3021 -0.430753 93.3021 361.754 332.608 -0.430753 332.608 -147.715 GPRESSURE: 46665500 35.436 54.6242 1.66388 64.3343 353.853 341.104 -23.0056 149.789 -150.042 PRESSAVG: 46665500 -11.3752 -35.8792 15.3594 -35.8792 -24.8591 22.1891 15.3594 22.1891 -14.0451 GPRESSAVG: 46665500 -10.0829 -34.433 15.7217 -37.8763 -24.6393 21.4544 17.2076 24.3832 -13.8318 TIMING: 46665500 CPU: 73987.8, 0.00928999/step Wall: 73987.8, 0.00928999/step, 8.60485 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46665500 1907.9223 10555.0493 6879.3166 90.6655 -81150.7286 715.8412 0.0000 0.0000 24486.6266 -36515.3071 311.1792 -61001.9337 -36337.8245 311.7759 70.5554 79.7490 350952.4382 -16.7598 -16.1846 PRESSURE: 46666000 -421.215 128.672 50.6393 128.672 34.8559 28.3844 50.6393 28.3844 -197.747 GPRESSURE: 46666000 -259.732 302.197 19.0896 10.1091 -104.465 -34.8979 115.692 60.1761 -95.3244 PRESSAVG: 46666000 45.0798 61.5829 -20.211 61.5829 -57.6731 -23.7026 -20.211 -23.7026 -0.953974 GPRESSAVG: 46666000 46.4123 60.6638 -20.6506 60.8127 -58.5861 -23.8124 -20.3705 -23.3362 -2.24021 TIMING: 46666000 CPU: 73992.4, 0.00927174/step Wall: 73992.4, 0.00927174/step, 8.58666 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46666000 1970.2852 10366.6389 6875.4816 92.5619 -80874.6787 308.4372 0.0000 0.0000 24605.0400 -36656.2338 312.6840 -61261.2738 -36482.6390 311.9572 -194.7019 -153.1740 350866.8797 -4.5158 -4.8047 PRESSURE: 46666500 -140.315 -159.565 104.622 -159.565 -434.383 -83.8289 104.622 -83.8289 -108.721 GPRESSURE: 46666500 -126.828 -203.471 226.608 -107.46 -380.745 -223.986 59.2483 171.387 -106.082 PRESSAVG: 46666500 52.544 14.6778 -36.699 14.6778 -53.3525 -25.5363 -36.699 -25.5363 -4.45581 GPRESSAVG: 46666500 51.4128 13.9347 -36.3403 15.6922 -54.6352 -25.2807 -36.4632 -24.8285 -3.92795 TIMING: 46666500 CPU: 73997, 0.00927728/step Wall: 73997, 0.00927728/step, 8.5905 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46666500 1891.1565 10420.8214 6884.0065 96.9954 -81217.1266 548.8039 0.0000 0.0000 24632.3599 -36742.9831 313.0312 -61375.3430 -36558.6830 311.8822 -227.8064 -204.5515 351175.3134 -1.7548 -2.3835 LDB: ============= START OF LOAD BALANCING ============== 73999.5 LDB: ============== END OF LOAD BALANCING =============== 73999.5 LDB: =============== DONE WITH MIGRATION ================ 73999.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73999.9 LDB: Largest compute 3083 load 0.045311 is 13.8% of average load 0.328173 LDB: Average compute 0.011224 is 3.4% of average load 0.328173 LDB: TIME 73999.9 LOAD: AVG 0.328173 MAX 0.350061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 73999.9 LOAD: AVG 0.328173 MAX 0.350061 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 73999.9 LOAD: AVG 0.328173 MAX 0.345532 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 73999.9 LDB: =============== DONE WITH MIGRATION ================ 73999.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46667000 -562.116 -135.197 -65.18 -135.197 -663.358 165.48 -65.18 165.48 -186.56 GPRESSURE: 46667000 -598.082 -266.504 -140.594 -113.799 -610.577 47.3288 195.224 209.395 -188.099 PRESSAVG: 46667000 -41.0031 -41.2367 38.4747 -41.2367 13.5799 29.994 38.4747 29.994 -19.4171 GPRESSAVG: 46667000 -40.3733 -41.5292 38.2437 -40.5896 14.1313 31.2587 39.1226 28.1788 -19.495 TIMING: 46667000 CPU: 74001.7, 0.00926484/step Wall: 74001.7, 0.00926484/step, 8.5777 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46667000 1956.4309 10406.9105 6857.9046 91.2336 -81354.9800 702.7602 0.0000 0.0000 24404.0241 -36935.7161 310.1295 -61339.7402 -36755.6698 310.9963 -470.6779 -465.5859 351100.3404 -15.6134 -15.2456 PRESSURE: 46667500 -2.20958 141.093 -687.004 141.093 -158.139 92.6721 -687.004 92.6721 155.85 GPRESSURE: 46667500 -129.8 -4.01167 -551.028 17.7757 -136.159 56.5908 -580.125 209.25 303.383 PRESSAVG: 46667500 -4.52545 12.077 -22.3027 12.077 -24.354 22.6616 -22.3027 22.6616 -13.2058 GPRESSAVG: 46667500 -3.84499 13.1842 -22.1768 11.8449 -24.6515 21.1491 -22.3288 22.9537 -13.4154 TIMING: 46667500 CPU: 74006.3, 0.00924727/step Wall: 74006.3, 0.00924727/step, 8.56014 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46667500 1874.8899 10505.8656 6863.3673 86.1027 -81465.0844 737.4182 0.0000 0.0000 24268.5271 -37128.9137 308.4076 -61397.4408 -36950.6845 310.6581 -1.4997 12.4749 351938.1846 -14.0284 -13.9707 PRESSURE: 46668000 -239.355 274.199 181.756 274.199 -245.174 156.482 181.756 156.482 22.1747 GPRESSURE: 46668000 -309.118 234.032 162.243 222.421 -183.193 254.805 263.183 52.1663 53.2937 PRESSAVG: 46668000 36.4609 -20.5713 -99.5243 -20.5713 -30.7688 -36.482 -99.5243 -36.482 15.0496 GPRESSAVG: 46668000 36.0419 -21.1225 -99.7488 -22.176 -31.9324 -37.0418 -100.146 -38.0653 14.822 TIMING: 46668000 CPU: 74010.9, 0.00924814/step Wall: 74010.9, 0.00924814/step, 8.55967 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46668000 1882.2622 10488.9157 6933.3957 89.1529 -81691.0448 708.8537 0.0000 0.0000 24537.7193 -37050.7453 311.8285 -61588.4646 -36864.7467 310.1117 -154.1180 -146.3391 350090.6971 6.9139 6.3105 LDB: ============= START OF LOAD BALANCING ============== 74014.3 LDB: ============== END OF LOAD BALANCING =============== 74014.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74014.3 LDB: ============= START OF LOAD BALANCING ============== 74014.7 LDB: Largest compute 3083 load 0.047508 is 14.4% of average load 0.329202 LDB: Average compute 0.011241 is 3.4% of average load 0.329202 LDB: TIME 74014.7 LOAD: AVG 0.329202 MAX 0.355459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74014.7 LOAD: AVG 0.329202 MAX 0.355459 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74014.7 LOAD: AVG 0.329202 MAX 0.346454 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74014.7 LDB: =============== DONE WITH MIGRATION ================ 74014.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46668500 -57.4635 -276.839 49.616 -276.839 -82.1202 -49.8851 49.616 -49.8851 167.603 GPRESSURE: 46668500 -38.1262 -181.765 -24.4056 -291.699 -63.0491 -121.723 66.8986 42.9517 167.065 PRESSAVG: 46668500 4.72193 -33.4469 -51.8628 -33.4469 92.0476 -27.0342 -51.8628 -27.0342 -1.86291 GPRESSAVG: 46668500 6.30309 -30.6016 -51.5959 -32.4913 91.8826 -27.0228 -52.7782 -25.0628 -1.66622 TIMING: 46668500 CPU: 74015.6, 0.00929324/step Wall: 74015.6, 0.00929324/step, 8.60012 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46668500 1858.4580 10493.3059 6890.6192 84.3540 -81329.0221 586.0636 0.0000 0.0000 24373.6038 -37042.6177 309.7429 -61416.2215 -36859.1724 310.8285 9.3396 21.9632 349969.7626 31.6355 32.1732 PRESSURE: 46669000 -99.0391 -97.4291 -260.428 -97.4291 7.08215 98.9304 -260.428 98.9304 -117.356 GPRESSURE: 46669000 -117.368 -28.2315 -301.991 -140.227 -3.40681 7.45958 -245.571 132.716 -1.51537 PRESSAVG: 46669000 -50.2697 -40.9722 -24.4016 -40.9722 54.1442 69.1354 -24.4016 69.1354 0.629697 GPRESSAVG: 46669000 -50.0443 -41.3507 -24.4639 -42.4945 54.9719 69.1554 -24.9376 69.7105 1.29281 TIMING: 46669000 CPU: 74020.2, 0.00923375/step Wall: 74020.2, 0.00923375/step, 8.54379 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46669000 1896.2168 10341.9828 6864.6131 85.7778 -81424.7709 742.1285 0.0000 0.0000 24331.4444 -37162.6075 309.2072 -61494.0519 -36980.1385 310.1964 -69.7708 -40.7633 350518.4696 1.5014 2.0735 PRESSURE: 46669500 -288.859 -95.3174 -138.725 -95.3174 -183.951 587.462 -138.725 587.462 135.585 GPRESSURE: 46669500 -276.767 -324.094 -472.585 -37.653 -162.66 597.011 -310.317 495.279 137.92 PRESSAVG: 46669500 -56.8036 -43.5296 -13.5301 -43.5296 46.2982 34.7772 -13.5301 34.7772 -3.25443 GPRESSAVG: 46669500 -55.5363 -43.3045 -15.6166 -42.6303 46.47 33.3227 -14.7715 33.7074 -2.56449 TIMING: 46669500 CPU: 74024.8, 0.00926444/step Wall: 74024.8, 0.00926444/step, 8.5709 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46669500 1886.7952 10347.1802 6903.0854 81.0305 -81113.1076 437.9580 0.0000 0.0000 24467.3889 -36989.6694 310.9348 -61457.0583 -36808.2991 309.7495 -112.4081 -100.5024 349871.9864 -4.5866 -3.8770 LDB: ============= START OF LOAD BALANCING ============== 74029.1 LDB: ============== END OF LOAD BALANCING =============== 74029.1 LDB: =============== DONE WITH MIGRATION ================ 74029.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74029.5 LDB: Largest compute 3083 load 0.045248 is 13.7% of average load 0.330112 LDB: Average compute 0.011250 is 3.4% of average load 0.330112 LDB: TIME 74029.5 LOAD: AVG 0.330112 MAX 0.357116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74029.5 LOAD: AVG 0.330112 MAX 0.357116 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74029.5 LOAD: AVG 0.330112 MAX 0.347685 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74029.5 LDB: =============== DONE WITH MIGRATION ================ 74029.5 Info: useSync: 1 useProxySync: 0 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 -427.31 -52.3865 130.733 -52.3865 -388.977 146.526 130.733 146.526 -381.765 GPRESSURE: 46670000 -403.031 -102.13 195.642 -23.8306 -325.135 22.159 60.0976 -171.984 -432.595 PRESSAVG: 46670000 -30.0859 -10.986 -69.4361 -10.986 48.5776 79.6875 -69.4361 79.6875 3.15645 GPRESSAVG: 46670000 -30.3271 -10.19 -68.9544 -11.8981 48.6585 78.7771 -70.8002 80.2407 1.68002 TIMING: 46670000 CPU: 74029.5, 0.00934476/step Wall: 74029.5, 0.00934476/step, 8.6439 hours remaining, 3926.589844 MB of memory 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 1995.7459 10408.4776 6907.8405 97.8090 -81133.3163 327.7264 0.0000 0.0000 24660.7989 -36734.9179 313.3926 -61395.7169 -36556.1948 311.1313 -399.3507 -386.9203 349522.1124 7.2161 6.6705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46670000 PRESSURE: 46670500 -403.903 71.9484 -95.2706 71.9484 -291.508 -9.11285 -95.2706 -9.11285 86.5337 GPRESSURE: 46670500 -274.723 -1.79462 -42.8751 83.3245 -293.285 181.762 -160.079 123.916 -46.7413 PRESSAVG: 46670500 13.3538 -59.5026 -36.9823 -59.5026 27.0947 110.193 -36.9823 110.193 -19.7354 GPRESSAVG: 46670500 12.3692 -60.8722 -39.1749 -61.4734 25.5774 112.354 -39.3874 111.1 -20.9498 TIMING: 46670500 CPU: 74034.1, 0.00926844/step Wall: 74034.1, 0.00926844/step, 8.57202 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46670500 1959.2750 10575.6301 6839.0870 82.6541 -81337.0460 447.8926 0.0000 0.0000 24234.5212 -37197.9860 307.9754 -61432.5072 -37022.9907 310.8557 -202.9591 -204.9164 350237.0579 6.9044 5.6656 PRESSURE: 46671000 -616.417 -115.175 -39.682 -115.175 -86.6662 -180.065 -39.682 -180.065 120.958 GPRESSURE: 46671000 -486.938 -38.0802 24.7185 -235.523 -72.9675 -216.746 44.0125 129.908 25.8095 PRESSAVG: 46671000 -14.5185 -41.5227 6.20698 -41.5227 54.4048 68.3398 6.20698 68.3398 7.6409 GPRESSAVG: 46671000 -12.8778 -43.2426 7.92893 -41.2645 54.735 67.7286 7.68219 67.2646 7.33154 TIMING: 46671000 CPU: 74038.8, 0.00929331/step Wall: 74038.8, 0.00929331/step, 8.59373 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46671000 1909.0828 10452.4280 6810.5598 89.6787 -81150.3189 357.5754 0.0000 0.0000 24459.0388 -37071.9554 310.8286 -61530.9942 -36885.5106 309.3718 -194.0417 -178.0320 349928.8921 15.8424 16.3962 LDB: ============= START OF LOAD BALANCING ============== 74044 LDB: ============== END OF LOAD BALANCING =============== 74044 LDB: =============== DONE WITH MIGRATION ================ 74044 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74044.4 LDB: Largest compute 3084 load 0.045925 is 13.9% of average load 0.329390 LDB: Average compute 0.011264 is 3.4% of average load 0.329390 LDB: TIME 74044.4 LOAD: AVG 0.32939 MAX 0.352574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74044.4 LOAD: AVG 0.32939 MAX 0.352574 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74044.4 LOAD: AVG 0.32939 MAX 0.34717 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74044.4 LDB: =============== DONE WITH MIGRATION ================ 74044.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46671500 -46.3395 -257.792 -13.7278 -257.792 -715.229 251.452 -13.7278 251.452 -760.367 GPRESSURE: 46671500 -68.9448 -313.174 51.6728 -166.589 -461.888 244.171 -108.52 266.013 -840.419 PRESSAVG: 46671500 -7.53195 -124.164 -52.7431 -124.164 43.7832 4.25049 -52.7431 4.25049 -16.1451 GPRESSAVG: 46671500 -6.54958 -123.597 -53.1474 -123.267 44.4996 3.05698 -52.3329 5.16685 -16.5697 TIMING: 46671500 CPU: 74043.4, 0.00926123/step Wall: 74043.4, 0.00926123/step, 8.56278 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46671500 1917.8731 10496.7052 6907.3574 103.4717 -81292.5171 486.0252 0.0000 0.0000 24630.5724 -36750.5123 313.0085 -61381.0847 -36579.4474 310.2921 -507.3119 -457.0840 349629.3931 6.7020 7.1268 PRESSURE: 46672000 -459.571 -236.453 76.6867 -236.453 -152.985 -86.4604 76.6867 -86.4604 -539.504 GPRESSURE: 46672000 -282.392 -244.26 186.712 -213.59 -249.251 -90.5362 75.8279 -21.2982 -607.01 PRESSAVG: 46672000 -66.323 -35.9704 -75.0959 -35.9704 82.0472 48.6726 -75.0959 48.6726 -9.27128 GPRESSAVG: 46672000 -66.4514 -35.3836 -75.3139 -37.0047 81.8214 50.0797 -73.3481 47.6433 -9.23828 TIMING: 46672000 CPU: 74048, 0.00924346/step Wall: 74048, 0.00924346/step, 8.54507 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46672000 1947.4540 10353.6859 6892.9764 91.7720 -80908.3143 257.0002 0.0000 0.0000 24352.2521 -37013.1738 309.4716 -61365.4259 -36831.0071 311.2302 -384.0200 -379.5511 350331.1260 2.1510 2.0439 PRESSURE: 46672500 -346.757 274.979 197.145 274.979 122.404 -123.772 197.145 -123.772 370.326 GPRESSURE: 46672500 -210.507 180.987 91.9059 188.775 13.6981 -3.25637 322.667 28.1713 432.295 PRESSAVG: 46672500 36.3266 -15.8856 -2.7902 -15.8856 -36.9753 39.3306 -2.7902 39.3306 19.1926 GPRESSAVG: 46672500 37.9491 -15.7654 -4.07455 -16.1547 -37.8788 39.4728 -4.7319 38.5704 18.4163 TIMING: 46672500 CPU: 74052.7, 0.00930788/step Wall: 74052.7, 0.00930788/step, 8.60333 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46672500 1957.8794 10424.9869 6902.4545 87.0016 -81332.5944 641.6368 0.0000 0.0000 24463.6921 -36854.9431 310.8878 -61318.6352 -36682.3142 310.5992 48.6576 78.4954 349872.3247 6.1813 6.1622 LDB: ============= START OF LOAD BALANCING ============== 74058.8 LDB: ============== END OF LOAD BALANCING =============== 74058.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74058.8 LDB: ============= START OF LOAD BALANCING ============== 74059.2 LDB: Largest compute 454 load 0.043879 is 13.3% of average load 0.330785 LDB: Average compute 0.011236 is 3.4% of average load 0.330785 LDB: TIME 74059.2 LOAD: AVG 0.330785 MAX 0.358691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74059.2 LOAD: AVG 0.330785 MAX 0.358691 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74059.2 LOAD: AVG 0.330785 MAX 0.348642 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74059.2 LDB: =============== DONE WITH MIGRATION ================ 74059.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46673000 415.195 332.627 80.2343 332.627 -288.788 233.003 80.2343 233.003 -436.22 GPRESSURE: 46673000 470.343 485.212 -10.4874 391.614 -212.918 156.118 90.6907 310.923 -538.575 PRESSAVG: 46673000 42.9607 2.72658 33.6746 2.72658 3.72499 38.9866 33.6746 38.9866 -0.0714324 GPRESSAVG: 46673000 42.4655 0.86314 32.1608 3.24431 4.25138 38.1538 34.9003 39.483 1.07081 TIMING: 46673000 CPU: 74057.3, 0.00930148/step Wall: 74057.3, 0.00930148/step, 8.59612 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46673000 1935.0475 10323.1863 6942.3546 82.5344 -81218.8937 570.4564 0.0000 0.0000 24438.8420 -36926.4725 310.5720 -61365.3144 -36734.5554 310.3259 -103.2710 -93.7164 350680.1705 15.5381 15.9292 PRESSURE: 46673500 518.244 43.8121 17.6506 43.8121 307.932 -67.2623 17.6506 -67.2623 363.402 GPRESSURE: 46673500 452.178 19.6458 -51.5268 38.6873 371.917 23.0971 149.678 51.4433 398.85 PRESSAVG: 46673500 42.9332 -3.46923 -22.435 -3.46923 -47.8589 0.554583 -22.435 0.554583 -25.3611 GPRESSAVG: 46673500 42.876 -1.39209 -22.5182 -4.75596 -46.7142 0.106607 -23.4265 0.3952 -24.7917 TIMING: 46673500 CPU: 74062, 0.00928299/step Wall: 74062, 0.00928299/step, 8.57774 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46673500 1837.8426 10324.8454 6866.2389 83.7246 -81269.5549 593.3830 0.0000 0.0000 24380.9402 -37182.5802 309.8362 -61563.5205 -37001.6941 309.8011 396.5258 407.6483 350970.1349 -10.0956 -9.5433 PRESSURE: 46674000 96.812 -49.5364 -295.419 -49.5364 486.752 -0.816836 -295.419 -0.816836 601.288 GPRESSURE: 46674000 189.874 -110.241 -49.5955 -128.672 597.13 -32.9711 -419.22 -12.0528 453.897 PRESSAVG: 46674000 -12.5308 1.87122 8.54541 1.87122 -5.25181 -66.8287 8.54541 -66.8287 -23.0941 GPRESSAVG: 46674000 -10.856 0.78598 6.35918 2.52436 -5.53487 -66.8579 10.6628 -67.5914 -25.1966 TIMING: 46674000 CPU: 74066.6, 0.00927578/step Wall: 74066.6, 0.00927578/step, 8.56979 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46674000 1861.6802 10427.9217 6877.9697 88.8834 -81592.8373 812.7291 0.0000 0.0000 24305.4694 -37218.1836 308.8771 -61523.6530 -37041.1807 308.8464 394.9506 413.6338 349615.0240 -13.6256 -13.8625 PRESSURE: 46674500 -345.273 221.55 72.5779 221.55 -22.1193 79.5742 72.5779 79.5742 -48.69 GPRESSURE: 46674500 -316.595 307.844 42.2679 110.141 19.759 78.5451 84.6686 -35.627 -86.7794 PRESSAVG: 46674500 -30.7712 -42.5602 -38.7445 -42.5602 0.815022 18.3077 -38.7445 18.3077 -13.6646 GPRESSAVG: 46674500 -29.7788 -43.0427 -37.4248 -43.2026 -0.594197 18.6801 -39.8846 20.0431 -14.0896 TIMING: 46674500 CPU: 74071.2, 0.00928719/step Wall: 74071.2, 0.00928719/step, 8.57904 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46674500 1920.7451 10481.9077 6904.2211 92.6483 -81642.8056 547.0689 0.0000 0.0000 24162.9283 -37533.2862 307.0656 -61696.2146 -37358.2255 308.4481 -138.6941 -127.8717 348942.0558 -14.5403 -14.8209 LDB: ============= START OF LOAD BALANCING ============== 74073.7 LDB: ============== END OF LOAD BALANCING =============== 74073.7 LDB: =============== DONE WITH MIGRATION ================ 74073.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74074.1 LDB: Largest compute 3083 load 0.042107 is 12.8% of average load 0.329303 LDB: Average compute 0.011250 is 3.4% of average load 0.329303 LDB: TIME 74074.1 LOAD: AVG 0.329303 MAX 0.357131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74074.1 LOAD: AVG 0.329303 MAX 0.357131 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74074.1 LOAD: AVG 0.329303 MAX 0.3471 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74074.1 LDB: =============== DONE WITH MIGRATION ================ 74074.1 Info: useSync: 1 useProxySync: 0 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 110.026 238.9 40.4995 238.9 106.061 184.974 40.4995 184.974 -256.468 GPRESSURE: 46675000 -32.2864 1.52023 -7.0276 33.972 263.061 235.641 -179.084 83.686 -193.556 PRESSAVG: 46675000 -26.2716 -39.0247 5.88371 -39.0247 -1.30921 -59.8692 5.88371 -59.8692 -23.8123 GPRESSAVG: 46675000 -26.0577 -39.1511 5.15174 -39.4055 0.0167423 -59.5032 5.9702 -60.0549 -24.1713 TIMING: 46675000 CPU: 74075.9, 0.00927829/step Wall: 74075.9, 0.00927829/step, 8.56953 hours remaining, 3926.589844 MB of memory 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 1899.3012 10453.7153 6903.8426 106.0120 -81545.9463 603.9240 0.0000 0.0000 24341.2255 -37237.9258 309.3315 -61579.1513 -37065.8281 307.8836 -13.4605 12.4064 349497.5773 -17.1310 -16.7374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46675000 PRESSURE: 46675500 -76.1954 278.456 250.599 278.456 -399.281 -224.798 250.599 -224.798 -72.5342 GPRESSURE: 46675500 69.4177 126.184 208.812 254.962 -302.89 -238.293 306.944 -214.842 -263.774 PRESSAVG: 46675500 -21.5713 -42.2854 15.1568 -42.2854 14.3706 1.77935 15.1568 1.77935 -28.4718 GPRESSAVG: 46675500 -20.4354 -42.5181 14.2309 -40.9465 13.5881 2.11331 13.6015 4.07107 -29.5094 TIMING: 46675500 CPU: 74080.5, 0.0092774/step Wall: 74080.5, 0.0092774/step, 8.56742 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46675500 1980.3241 10528.9412 6859.0444 84.6009 -81660.3822 536.9105 0.0000 0.0000 24466.4116 -37204.1494 310.9223 -61670.5611 -37028.4519 309.6685 -182.6701 -165.7485 349208.0917 -11.8908 -12.1189 PRESSURE: 46676000 217.14 8.29176 14.657 8.29176 116.134 -71.2895 14.657 -71.2895 -712.439 GPRESSURE: 46676000 265.783 -147.094 162.984 174.149 -12.431 -107.334 25.5248 -159.571 -635.073 PRESSAVG: 46676000 -21.5815 -26.734 -1.578 -26.734 84.1441 44.784 -1.578 44.784 53.163 GPRESSAVG: 46676000 -21.0898 -27.8384 -1.7844 -26.8406 84.9489 44.5949 3.06157 44.8665 53.5103 TIMING: 46676000 CPU: 74085.2, 0.00928443/step Wall: 74085.2, 0.00928443/step, 8.57263 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46676000 1900.8098 10423.2784 6976.4304 91.6802 -81396.1248 478.3745 0.0000 0.0000 24412.8174 -37112.7342 310.2413 -61525.5515 -36924.6091 310.2955 -126.3884 -127.2405 350109.9632 38.5752 39.1232 LDB: ============= START OF LOAD BALANCING ============== 74088.5 LDB: ============== END OF LOAD BALANCING =============== 74088.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74088.5 LDB: ============= START OF LOAD BALANCING ============== 74088.9 LDB: Largest compute 3083 load 0.044442 is 13.5% of average load 0.328978 LDB: Average compute 0.011219 is 3.4% of average load 0.328978 LDB: TIME 74088.9 LOAD: AVG 0.328978 MAX 0.352677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74088.9 LOAD: AVG 0.328978 MAX 0.352677 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74088.9 LOAD: AVG 0.328978 MAX 0.34675 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74088.9 LDB: =============== DONE WITH MIGRATION ================ 74088.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46676500 -368.042 131.584 -48.877 131.584 -314.778 133.357 -48.877 133.357 132.988 GPRESSURE: 46676500 -486.323 87.134 -105.522 38.1939 -222.253 22.669 -76.3097 210.249 162.075 PRESSAVG: 46676500 -49.8011 -2.54768 25.9961 -2.54768 13.0554 6.89601 25.9961 6.89601 8.99887 GPRESSAVG: 46676500 -49.7601 -2.92109 25.2306 -2.16126 12.2753 5.52116 26.3821 6.8278 8.6379 TIMING: 46676500 CPU: 74089.8, 0.00931608/step Wall: 74089.8, 0.00931607/step, 8.60055 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46676500 1957.2276 10561.6659 6898.8349 90.4836 -81492.1696 626.4831 0.0000 0.0000 24487.6166 -36869.8579 311.1918 -61357.4746 -36696.4744 310.8007 -183.2773 -182.1669 350441.7959 -9.2489 -9.6157 PRESSURE: 46677000 -778.018 3.44045 272.682 3.44045 -133.481 140.606 272.682 140.606 18.9843 GPRESSURE: 46677000 -549.577 39.0775 154.509 17.1548 -268.294 63.1806 100.047 80.0952 -63.4158 PRESSAVG: 46677000 -11.6168 64.0702 -5.02601 64.0702 -0.891004 5.7276 -5.02601 5.7276 6.15482 GPRESSAVG: 46677000 -12.8656 61.5898 -5.4227 63.27 -2.30868 4.56141 -5.64124 5.52224 4.43747 TIMING: 46677000 CPU: 74094.5, 0.00928549/step Wall: 74094.5, 0.00928549/step, 8.57103 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46677000 1992.6788 10546.5972 6942.3164 95.9493 -81286.4560 496.2789 0.0000 0.0000 24500.1460 -36712.4895 311.3510 -61212.6354 -36514.4121 311.9308 -297.5050 -293.7625 349182.7803 -2.1177 -3.5789 PRESSURE: 46677500 -104.847 -55.2184 110.969 -55.2184 -497.286 -133.819 110.969 -133.819 -408.321 GPRESSURE: 46677500 -69.1017 -275.834 79.1592 3.50407 -658.916 -217.237 115.194 -40.9055 -258.65 PRESSAVG: 46677500 44.9691 -16.1356 19.0591 -16.1356 -34.55 -41.1484 19.0591 -41.1484 7.74236 GPRESSAVG: 46677500 46.5994 -14.9702 20.2801 -17.3024 -34.6268 -38.1523 19.7518 -41.9632 6.6748 TIMING: 46677500 CPU: 74099.1, 0.0093246/step Wall: 74099.1, 0.0093246/step, 8.60583 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46677500 1906.0674 10511.3878 6931.1740 81.4728 -81355.5323 597.6115 0.0000 0.0000 24584.8931 -36742.9257 312.4280 -61327.8188 -36566.4612 311.6945 -336.8177 -328.8892 350233.3687 6.0538 6.2158 LDB: ============= START OF LOAD BALANCING ============== 74103.5 LDB: ============== END OF LOAD BALANCING =============== 74103.5 LDB: =============== DONE WITH MIGRATION ================ 74103.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74103.8 LDB: Largest compute 454 load 0.043825 is 13.3% of average load 0.329411 LDB: Average compute 0.011234 is 3.4% of average load 0.329411 LDB: TIME 74103.8 LOAD: AVG 0.329411 MAX 0.357393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74103.8 LOAD: AVG 0.329411 MAX 0.357393 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74103.8 LOAD: AVG 0.329411 MAX 0.347041 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74103.8 LDB: =============== DONE WITH MIGRATION ================ 74103.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46678000 -345.907 85.6767 -462.134 85.6767 -187.657 124.47 -462.134 124.47 67.3655 GPRESSURE: 46678000 -218.101 -20.8285 -392.105 -6.76578 -201.035 239.235 -332.661 169.409 89.2585 PRESSAVG: 46678000 23.9426 -35.5203 5.37346 -35.5203 -2.08733 -42.3477 5.37346 -42.3477 19.6474 GPRESSAVG: 46678000 23.8524 -36.6742 4.49295 -34.013 0.445743 -42.5593 6.43905 -43.2743 18.5868 TIMING: 46678000 CPU: 74103.8, 0.00928606/step Wall: 74103.8, 0.00928606/step, 8.56897 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46678000 1959.7729 10388.5634 6901.5138 73.2685 -81528.6115 793.9064 0.0000 0.0000 24581.4311 -36830.1553 312.3840 -61411.5863 -36644.5089 311.3877 -155.3994 -109.9591 350024.4611 13.8342 14.2950 PRESSURE: 46678500 447.05 45.2271 19.9427 45.2271 -245.158 -10.6808 19.9427 -10.6808 -322.224 GPRESSURE: 46678500 457.604 -20.923 -118.553 196.37 -128.627 -30.1913 106.418 65.7703 -331.058 PRESSAVG: 46678500 35.2095 -5.52597 -35.8239 -5.52597 -59.4995 17.7426 -35.8239 17.7426 -8.6537 GPRESSAVG: 46678500 34.7541 -6.98103 -37.2451 -4.94659 -58.8317 17.3429 -35.3426 16.2531 -8.16433 TIMING: 46678500 CPU: 74108.4, 0.00925987/step Wall: 74108.4, 0.00925987/step, 8.54351 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46678500 1941.4753 10546.8088 6876.0479 89.7562 -81228.1926 760.7822 0.0000 0.0000 24495.0184 -36518.3038 311.2859 -61013.3222 -36342.1331 311.5160 -40.1106 -0.6936 350341.6507 -10.9812 -10.7473 PRESSURE: 46679000 729.699 -238.222 246.072 -238.222 224.45 33.3503 246.072 33.3503 -131.913 GPRESSURE: 46679000 612.972 -173.951 367.626 -240.517 391.93 57.0803 79.1826 25.9944 -123.782 PRESSAVG: 46679000 46.0967 -37.4293 20.1535 -37.4293 -69.6076 -3.1318 20.1535 -3.1318 -16.0709 GPRESSAVG: 46679000 45.6677 -36.4638 20.2216 -37.8493 -72.128 -3.01077 18.4443 -3.16697 -15.1238 TIMING: 46679000 CPU: 74113.1, 0.00936305/step Wall: 74113.1, 0.00936305/step, 8.63741 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46679000 1929.5456 10500.4785 6904.8044 91.1904 -81317.2273 816.6384 0.0000 0.0000 24425.9502 -36648.6198 310.4082 -61074.5700 -36474.1579 311.8052 274.0786 293.7067 350033.2783 -13.1939 -13.8614 LDB: ============= START OF LOAD BALANCING ============== 74118.4 LDB: ============== END OF LOAD BALANCING =============== 74118.4 LDB: =============== DONE WITH MIGRATION ================ 74118.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74118.7 LDB: Largest compute 3083 load 0.042236 is 12.8% of average load 0.329093 LDB: Average compute 0.011228 is 3.4% of average load 0.329093 LDB: TIME 74118.7 LOAD: AVG 0.329093 MAX 0.364769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74118.7 LOAD: AVG 0.329093 MAX 0.364769 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74118.7 LOAD: AVG 0.329093 MAX 0.346806 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74118.8 LDB: =============== DONE WITH MIGRATION ================ 74118.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46679500 554.697 -207.654 361.45 -207.654 -189.986 120.113 361.45 120.113 155.824 GPRESSURE: 46679500 485.858 -211.947 400.239 -169.505 -80.8455 169.643 107.416 -3.22826 252.916 PRESSAVG: 46679500 75.8543 -59.4712 -7.88167 -59.4712 -47.3389 -34.1368 -7.88167 -34.1368 -10.165 GPRESSAVG: 46679500 76.4803 -58.5484 -8.26066 -59.0007 -48.3163 -32.7904 -7.44739 -34.4995 -11.3446 TIMING: 46679500 CPU: 74117.8, 0.009373/step Wall: 74117.8, 0.009373/step, 8.64529 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46679500 1911.1361 10404.4206 6908.6404 88.8847 -81417.2632 880.3077 0.0000 0.0000 24537.1709 -36686.7028 311.8216 -61223.8737 -36512.1769 311.8051 173.5116 219.3092 350109.3577 6.1168 5.6065 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 -204.308 -207.196 -133.156 -207.196 -3.86458 277.503 -133.156 277.503 -726.265 GPRESSURE: 46680000 -155.04 -198.552 -51.5096 -98.4167 -209.762 391.035 -2.76619 83.8325 -540.776 PRESSAVG: 46680000 49.9455 -38.5151 13.5803 -38.5151 -5.98449 -16.2459 13.5803 -16.2459 -12.607 GPRESSAVG: 46680000 49.4722 -39.0472 16.8546 -38.812 -3.38824 -16.4426 11.4754 -16.8532 -12.0423 TIMING: 46680000 CPU: 74122.4, 0.00926/step Wall: 74122.4, 0.00926/step, 8.53978 hours remaining, 3926.589844 MB of memory 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 1882.9875 10476.7078 6933.5797 87.7064 -81150.7098 478.7714 0.0000 0.0000 24362.0181 -36928.9390 309.5957 -61290.9571 -36743.1697 311.3542 -311.4791 -301.8593 349428.8307 10.4513 11.3472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46680000 PRESSURE: 46680500 77.1912 133.481 208.476 133.481 210.744 -223.521 208.476 -223.521 36.136 GPRESSURE: 46680500 77.5727 -34.3503 199.732 172.328 188.538 -307.079 176.472 -332.403 112.466 PRESSAVG: 46680500 -13.3618 -39.9292 -25.568 -39.9292 -39.4241 -0.108999 -25.568 -0.108999 9.339 GPRESSAVG: 46680500 -13.427 -37.9393 -26.049 -40.7865 -40.4831 -1.96134 -26.6581 1.07736 7.91898 TIMING: 46680500 CPU: 74127, 0.00922276/step Wall: 74127, 0.00922276/step, 8.50416 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46680500 1932.7799 10451.1860 6868.0695 88.4164 -81130.7446 500.1049 0.0000 0.0000 24359.0803 -36931.1076 309.5584 -61290.1880 -36742.0542 310.1738 108.0237 126.1923 349988.8812 -14.4823 -15.3304 LDB: ============= START OF LOAD BALANCING ============== 74133.2 LDB: ============== END OF LOAD BALANCING =============== 74133.2 LDB: =============== DONE WITH MIGRATION ================ 74133.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74133.5 LDB: Largest compute 3084 load 0.042295 is 12.9% of average load 0.328080 LDB: Average compute 0.011214 is 3.4% of average load 0.328080 LDB: TIME 74133.5 LOAD: AVG 0.32808 MAX 0.352598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74133.5 LOAD: AVG 0.32808 MAX 0.352598 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74133.5 LOAD: AVG 0.32808 MAX 0.345721 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74133.5 LDB: =============== DONE WITH MIGRATION ================ 74133.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46681000 51.6916 -182.201 -110.956 -182.201 359.557 -126.832 -110.956 -126.832 183.589 GPRESSURE: 46681000 94.2394 -55.6871 -46.1451 -146.183 290.382 -182.181 5.99746 -58.433 161.121 PRESSAVG: 46681000 12.829 -9.02392 14.9152 -9.02392 -36.4984 -7.46451 14.9152 -7.46451 -9.95644 GPRESSAVG: 46681000 10.766 -8.6172 15.2365 -9.34245 -39.5481 -6.89786 16.9471 -6.67142 -10.5003 TIMING: 46681000 CPU: 74131.6, 0.00925308/step Wall: 74131.6, 0.00925308/step, 8.53082 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46681000 1931.0838 10468.8991 6835.5549 89.8029 -81283.8038 538.2177 0.0000 0.0000 24549.1251 -36871.1202 311.9735 -61420.2453 -36691.9830 310.5978 198.2794 181.9140 350349.8131 -11.2086 -13.0941 PRESSURE: 46681500 266.925 -419.384 238.622 -419.384 264.593 88.2957 238.622 88.2957 -18.9009 GPRESSURE: 46681500 295.019 -398.486 314.554 -228.471 307.752 72.2621 223.12 35.4421 -32.408 PRESSAVG: 46681500 -0.476553 -9.66001 -7.29039 -9.66001 -29.6942 -5.42001 -7.29039 -5.42001 -23.3967 GPRESSAVG: 46681500 0.256965 -8.36028 -10.2161 -8.96276 -29.2443 -4.94901 -8.22386 -6.17813 -24.7812 TIMING: 46681500 CPU: 74136.2, 0.00922025/step Wall: 74136.2, 0.00922024/step, 8.49927 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46681500 1915.8081 10543.4575 6854.2349 89.5677 -81433.0097 648.5850 0.0000 0.0000 24561.5659 -36819.7906 312.1316 -61381.3565 -36637.9228 310.7806 170.8724 190.1213 349707.1896 -17.8558 -17.9229 PRESSURE: 46682000 174.587 -57.2346 251.649 -57.2346 47.1252 435.718 251.649 435.718 -283.187 GPRESSURE: 46682000 276.828 -62.9073 264.194 -57.6372 -49.344 285.09 180.948 240.363 -264.257 PRESSAVG: 46682000 -13.9616 -12.9331 66.3415 -12.9331 -23.4038 -82.8626 66.3415 -82.8626 -2.77313 GPRESSAVG: 46682000 -13.55 -13.2978 67.6449 -16.3569 -25.3039 -82.7273 66.736 -81.9462 -4.78594 TIMING: 46682000 CPU: 74140.9, 0.00923927/step Wall: 74140.9, 0.00923927/step, 8.51553 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46682000 1937.5758 10551.3815 6894.9198 81.1336 -81653.5365 810.7181 0.0000 0.0000 24515.4910 -36862.3167 311.5461 -61377.8077 -36679.4066 311.2132 -20.4918 -12.2578 349932.9756 -13.3795 -14.5466 PRESSURE: 46682500 334.4 29.5685 -175.209 29.5685 403.32 199.084 -175.209 199.084 342.208 GPRESSURE: 46682500 431.313 271.448 -199.355 -5.83919 360.215 130.599 -165.928 -44.3947 297.57 PRESSAVG: 46682500 74.0431 -36.5701 35.7354 -36.5701 -21.8986 35.7936 35.7354 35.7936 13.6033 GPRESSAVG: 46682500 72.9925 -34.6593 35.2761 -35.3927 -22.0828 38.4838 36.7132 34.9891 12.9575 TIMING: 46682500 CPU: 74145.5, 0.00927496/step Wall: 74145.5, 0.00927496/step, 8.54714 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46682500 1905.2270 10529.0528 6854.9672 87.8044 -81222.8249 661.3675 0.0000 0.0000 24523.0551 -36661.3509 311.6422 -61184.4059 -36470.2648 311.0951 359.9758 363.0327 350610.1474 21.9159 21.2891 LDB: ============= START OF LOAD BALANCING ============== 74148 LDB: ============== END OF LOAD BALANCING =============== 74148 LDB: =============== DONE WITH MIGRATION ================ 74148 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74148.3 LDB: Largest compute 3083 load 0.046766 is 14.2% of average load 0.328792 LDB: Average compute 0.011213 is 3.4% of average load 0.328792 LDB: TIME 74148.3 LOAD: AVG 0.328792 MAX 0.353954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74148.3 LOAD: AVG 0.328792 MAX 0.353954 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74148.3 LOAD: AVG 0.328792 MAX 0.346241 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74148.3 LDB: =============== DONE WITH MIGRATION ================ 74148.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46683000 453.413 -281.381 -167.676 -281.381 -533.237 96.5446 -167.676 96.5446 -117.36 GPRESSURE: 46683000 500.962 -254.874 -180.586 -369.092 -575.174 41.6762 -123.942 -32.7105 -113.835 PRESSAVG: 46683000 49.2079 7.39866 -9.0695 7.39866 -62.9311 -66.695 -9.0695 -66.695 15.1515 GPRESSAVG: 46683000 49.5118 5.69353 -8.33726 6.57878 -63.6871 -67.5451 -9.86479 -67.1788 15.955 TIMING: 46683000 CPU: 74150.2, 0.00929872/step Wall: 74150.2, 0.00929872/step, 8.56774 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46683000 1918.9185 10447.4682 6932.2561 79.2254 -81640.9135 781.8547 0.0000 0.0000 24358.7325 -37122.4581 309.5539 -61481.1906 -36938.3781 310.5587 -65.7280 -62.6822 350255.6638 0.4761 0.5932 PRESSURE: 46683500 -245.824 -13.2608 153.561 -13.2608 18.6786 169.329 153.561 169.329 -629.712 GPRESSURE: 46683500 -330.659 -100.846 184.969 157.095 73.9624 249.849 -89.4651 104.38 -588.151 PRESSAVG: 46683500 29.0056 -3.50289 25.2074 -3.50289 -48.0028 -19.9279 25.2074 -19.9279 2.72314 GPRESSAVG: 46683500 29.4073 -3.00394 23.4603 -3.64761 -48.3725 -20.5909 23.9389 -19.1232 1.62135 TIMING: 46683500 CPU: 74154.8, 0.00927927/step Wall: 74154.8, 0.00927927/step, 8.54853 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46683500 1913.2249 10479.4120 6879.0883 84.6272 -81295.7814 482.1598 0.0000 0.0000 24415.8926 -37041.3767 310.2803 -61457.2693 -36860.6749 309.3328 -285.6190 -281.6160 350056.4002 -5.4247 -5.7813 PRESSURE: 46684000 -108.089 308.247 -25.4407 308.247 68.0369 -275.284 -25.4407 -275.284 -72.2897 GPRESSURE: 46684000 -133.137 337.006 -113.901 217.299 55.8324 -419.569 -158.501 -214.721 -7.94681 PRESSAVG: 46684000 20.3325 16.1228 34.9609 16.1228 -61.5306 -7.3427 34.9609 -7.3427 -19.399 GPRESSAVG: 46684000 19.3986 15.2981 35.5877 14.8871 -60.5296 -8.40663 34.6249 -8.58621 -19.2412 TIMING: 46684000 CPU: 74159.4, 0.00930813/step Wall: 74159.4, 0.00930813/step, 8.57382 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46684000 1900.0990 10403.9385 6895.3915 100.3083 -81241.2120 502.6436 0.0000 0.0000 24265.0739 -37173.7571 308.3637 -61438.8311 -36989.7996 309.6137 -37.4472 -28.4172 348979.4091 -20.1990 -20.1241 LDB: ============= START OF LOAD BALANCING ============== 74162.9 LDB: ============== END OF LOAD BALANCING =============== 74162.9 LDB: =============== DONE WITH MIGRATION ================ 74162.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74163.2 LDB: Largest compute 3084 load 0.044613 is 13.6% of average load 0.328441 LDB: Average compute 0.011273 is 3.4% of average load 0.328441 LDB: TIME 74163.2 LOAD: AVG 0.328441 MAX 0.363999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74163.2 LOAD: AVG 0.328441 MAX 0.363999 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74163.2 LOAD: AVG 0.328441 MAX 0.346091 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74163.2 LDB: =============== DONE WITH MIGRATION ================ 74163.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46684500 -237.728 -470.113 269.374 -470.113 -185.768 157.189 269.374 157.189 -103.752 GPRESSURE: 46684500 -255.635 -329.197 282.761 -342.887 -132.862 87.1379 262.43 334.238 -115.819 PRESSAVG: 46684500 118.259 -1.36016 -17.4468 -1.36016 -34.3913 -15.0393 -17.4468 -15.0393 -14.052 GPRESSAVG: 46684500 118.235 -1.23857 -17.4462 -1.37511 -33.7635 -14.8292 -17.6265 -17.216 -14.2449 TIMING: 46684500 CPU: 74164.1, 0.00928232/step Wall: 74164.1, 0.00928232/step, 8.54876 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46684500 1878.0852 10408.1204 6929.2387 95.5385 -81453.1959 627.4842 0.0000 0.0000 24153.1887 -37361.5402 306.9419 -61514.7289 -37185.5013 309.9651 -175.7494 -168.1052 350508.0516 23.2720 23.4089 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 -50.5699 109.387 -132.76 109.387 -670.648 19.2632 -132.76 19.2632 -225.016 GPRESSURE: 46685000 50.3884 -9.68149 58.2159 271.216 -554.552 -205.435 -175.239 1.05833 -361.702 PRESSAVG: 46685000 13.5615 5.68447 1.99066 5.68447 -29.4719 6.45059 1.99066 6.45059 8.78063 GPRESSAVG: 46685000 13.7295 3.89587 0.421054 6.07765 -29.1254 4.36287 4.6057 8.77492 8.44139 TIMING: 46685000 CPU: 74168.7, 0.00924738/step Wall: 74168.7, 0.00924739/step, 8.5153 hours remaining, 3926.589844 MB of memory 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 1912.3305 10429.8704 6870.2888 97.8113 -81265.5803 376.7311 0.0000 0.0000 24478.4002 -37100.1480 311.0747 -61578.5482 -36926.1206 309.2048 -315.4112 -288.6217 348990.5884 -2.3766 -2.3182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46685000 PRESSURE: 46685500 183.665 -19.4177 329.769 -19.4177 496.5 42.4221 329.769 42.4221 -514.85 GPRESSURE: 46685500 178.386 -178.164 232.56 -67.9157 601.814 -22.204 241.692 136.91 -498.487 PRESSAVG: 46685500 49.4179 -62.8232 -29.042 -62.8232 -23.4919 -5.59952 -29.042 -5.59952 -7.21601 GPRESSAVG: 46685500 48.5747 -61.0331 -27.54 -63.0676 -22.5858 -5.96857 -28.7322 -3.98381 -8.12324 TIMING: 46685500 CPU: 74173.3, 0.00921096/step Wall: 74173.3, 0.00921096/step, 8.48048 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46685500 1869.9646 10390.0715 6835.2557 99.8069 -81499.6789 589.6894 0.0000 0.0000 24578.8202 -37136.0706 312.3508 -61714.8907 -36958.2788 310.6221 55.1047 93.9046 348836.3791 6.2367 5.9552 LDB: ============= START OF LOAD BALANCING ============== 74177.6 LDB: ============== END OF LOAD BALANCING =============== 74177.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74177.6 LDB: ============= START OF LOAD BALANCING ============== 74178 LDB: Largest compute 3083 load 0.042678 is 13.0% of average load 0.329427 LDB: Average compute 0.011288 is 3.4% of average load 0.329427 LDB: TIME 74178 LOAD: AVG 0.329427 MAX 0.360918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74178 LOAD: AVG 0.329427 MAX 0.360918 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74178 LOAD: AVG 0.329427 MAX 0.346263 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74178 LDB: =============== DONE WITH MIGRATION ================ 74178 Info: useSync: 1 useProxySync: 0 PRESSURE: 46686000 -206.78 -154.804 -317.812 -154.804 170.943 98.5414 -317.812 98.5414 -146.808 GPRESSURE: 46686000 -72.2228 -154.156 -328.671 -159.142 -26.7703 167.674 -204.363 -70.4606 -19.1155 PRESSAVG: 46686000 24.5704 -16.9308 28.0281 -16.9308 -29.0867 -8.96511 28.0281 -8.96511 14.5978 GPRESSAVG: 46686000 25.9649 -18.9864 28.099 -17.5207 -29.2376 -6.25917 28.8646 -12.3365 14.0498 TIMING: 46686000 CPU: 74177.9, 0.0091881/step Wall: 74177.9, 0.0091881/step, 8.45815 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46686000 1920.1113 10499.4245 6858.3747 76.9953 -81184.4716 522.8488 0.0000 0.0000 24459.7878 -36846.9292 310.8382 -61306.7170 -36668.4565 310.9581 -60.8819 -39.3695 349533.1882 3.3605 3.5924 PRESSURE: 46686500 -277.543 48.2516 -217.142 48.2516 -403.077 -110.134 -217.142 -110.134 -153.131 GPRESSURE: 46686500 -303.959 -167.577 -237.818 56.6779 -378.37 -48.0098 58.9045 -239.381 -115.649 PRESSAVG: 46686500 14.1879 -22.9852 7.94158 -22.9852 20.152 -69.7448 7.94158 -69.7448 10.3072 GPRESSAVG: 46686500 15.3187 -23.9964 8.8437 -22.5608 23.0442 -69.3884 6.98832 -70.4413 9.99261 TIMING: 46686500 CPU: 74182.5, 0.00923416/step Wall: 74182.5, 0.00923416/step, 8.49928 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46686500 1937.9341 10594.0964 6825.3418 91.7371 -81596.0434 614.6774 0.0000 0.0000 24406.1883 -37126.0683 310.1570 -61532.2566 -36948.5002 311.4722 -277.9172 -265.9927 350109.5070 14.8823 16.1185 PRESSURE: 46687000 305.902 314.39 -130.253 314.39 -86.9467 -180.231 -130.253 -180.231 537.549 GPRESSURE: 46687000 155.403 117.51 -126.746 331.57 161.521 -54.465 -160.534 -282.502 452.945 PRESSAVG: 46687000 9.66585 -2.81715 80.583 -2.81715 -12.1106 -64.5497 80.583 -64.5497 -11.912 GPRESSAVG: 46687000 9.94738 -1.24927 80.8098 -3.38891 -10.966 -64.6883 78.0598 -64.0922 -12.1814 TIMING: 46687000 CPU: 74187.1, 0.00922211/step Wall: 74187.1, 0.00922211/step, 8.48691 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46687000 1860.2437 10516.3955 6865.4188 91.5047 -81566.5831 680.7260 0.0000 0.0000 24359.3641 -37192.9303 309.5620 -61552.2944 -37014.3075 309.8127 252.1681 256.6232 349762.4263 -4.7856 -4.4000 LDB: ============= START OF LOAD BALANCING ============== 74192.4 LDB: ============== END OF LOAD BALANCING =============== 74192.4 LDB: =============== DONE WITH MIGRATION ================ 74192.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74192.7 LDB: Largest compute 216 load 0.041544 is 12.7% of average load 0.327733 LDB: Average compute 0.011206 is 3.4% of average load 0.327733 LDB: TIME 74192.7 LOAD: AVG 0.327733 MAX 0.352883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74192.7 LOAD: AVG 0.327733 MAX 0.352883 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74192.7 LOAD: AVG 0.327733 MAX 0.34551 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74192.7 LDB: =============== DONE WITH MIGRATION ================ 74192.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46687500 313.708 48.2771 -75.3492 48.2771 -755.38 -78.3941 -75.3492 -78.3941 379.915 GPRESSURE: 46687500 352.684 -72.454 -130.64 39.8806 -685.552 -54.8942 -72.0161 -284.111 276.909 PRESSAVG: 46687500 17.4618 -19.8937 0.859466 -19.8937 -51.4866 -68.4438 0.859466 -68.4438 -2.80745 GPRESSAVG: 46687500 16.7007 -18.1232 0.537283 -22.2906 -51.9956 -66.3963 2.25576 -66.9512 -1.55374 TIMING: 46687500 CPU: 74191.8, 0.00923519/step Wall: 74191.8, 0.00923519/step, 8.49765 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46687500 1879.7029 10636.5734 6940.2735 100.6846 -81102.3670 377.9385 0.0000 0.0000 24365.1937 -36802.0003 309.6361 -61167.1940 -36620.5457 310.1856 -20.5853 -18.6528 350282.9903 -12.2774 -12.2829 PRESSURE: 46688000 -370.373 140.729 -48.6015 140.729 255.615 -141.962 -48.6015 -141.962 413.859 GPRESSURE: 46688000 -252.453 228.007 -141.945 253.523 219.347 -90.2647 -163.791 -87.3206 371.477 PRESSAVG: 46688000 56.6354 -58.1288 41.5936 -58.1288 -30.0607 -10.6002 41.5936 -10.6002 4.01725 GPRESSAVG: 46688000 57.158 -60.5351 41.558 -59.0403 -30.9684 -9.08225 40.585 -8.58936 3.29177 TIMING: 46688000 CPU: 74196.3, 0.00913813/step Wall: 74196.3, 0.00913813/step, 8.40708 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46688000 1876.2595 10568.9534 6913.8856 81.5751 -81270.2235 448.5186 0.0000 0.0000 24287.4319 -37093.5994 308.6478 -61381.0313 -36916.3931 311.1028 99.7001 112.7903 350257.0400 10.1973 9.8271 PRESSURE: 46688500 -138.597 -147.746 111.351 -147.746 464.881 -259.162 111.351 -259.162 -674.324 GPRESSURE: 46688500 -132.391 52.5368 78.5232 18.2951 465.388 -181.222 61.3425 -211.57 -552.551 PRESSAVG: 46688500 90.4357 -36.9872 24.8651 -36.9872 -19.7718 -14.814 24.8651 -14.814 -28.5116 GPRESSAVG: 46688500 90.6259 -37.2044 26.6657 -36.8319 -20.3197 -14.6191 25.275 -14.6155 -26.6095 TIMING: 46688500 CPU: 74200.9, 0.00919864/step Wall: 74200.9, 0.00919863/step, 8.46147 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46688500 1885.6076 10400.5252 6870.9295 94.3603 -81341.3100 701.3697 0.0000 0.0000 24295.2352 -37093.2826 308.7470 -61388.5177 -36912.3087 309.7045 -116.0134 -73.1848 350149.0002 14.0508 14.5656 LDB: ============= START OF LOAD BALANCING ============== 74207.1 LDB: ============== END OF LOAD BALANCING =============== 74207.1 LDB: =============== DONE WITH MIGRATION ================ 74207.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74207.4 LDB: Largest compute 3083 load 0.043479 is 13.2% of average load 0.328341 LDB: Average compute 0.011241 is 3.4% of average load 0.328341 LDB: TIME 74207.5 LOAD: AVG 0.328341 MAX 0.352998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74207.5 LOAD: AVG 0.328341 MAX 0.352998 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74207.5 LOAD: AVG 0.328341 MAX 0.346176 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74207.5 LDB: =============== DONE WITH MIGRATION ================ 74207.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46689000 -54.156 69.9626 261.798 69.9626 -180.266 102.999 261.798 102.999 426.29 GPRESSURE: 46689000 -61.0187 77.9123 232.826 -108.277 -100.951 -94.7881 127.234 169.667 393.019 PRESSAVG: 46689000 2.2369 -16.5218 -38.3197 -16.5218 -3.17454 -46.7776 -38.3197 -46.7776 -14.3282 GPRESSAVG: 46689000 3.26424 -14.0451 -39.037 -17.018 -2.5604 -49.2636 -38.1454 -46.8201 -14.2208 TIMING: 46689000 CPU: 74205.6, 0.00926089/step Wall: 74205.6, 0.00926089/step, 8.51745 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46689000 1912.1729 10551.4555 6903.0550 95.5212 -81453.4004 647.0140 0.0000 0.0000 24342.9724 -37001.2095 309.3537 -61344.1818 -36822.7625 310.1021 63.9562 77.0165 350689.0525 -5.0886 -4.5057 PRESSURE: 46689500 504.192 282.068 -148.691 282.068 95.962 -174.651 -148.691 -174.651 -10.6458 GPRESSURE: 46689500 419.891 280.86 -272.82 326.049 94.1289 -142.105 -207.382 -43.7289 118.571 PRESSAVG: 46689500 -13.509 19.8047 -7.38251 19.8047 -11.3934 -69.6322 -7.38251 -69.6322 34.8824 GPRESSAVG: 46689500 -14.6791 19.2234 -5.84968 20.4284 -11.4147 -70.372 -7.46108 -69.9705 36.7524 TIMING: 46689500 CPU: 74210.1, 0.00918634/step Wall: 74210.1, 0.00918634/step, 8.44761 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46689500 1891.9356 10427.0509 6895.4647 94.9819 -81287.1336 652.6315 0.0000 0.0000 24414.5690 -36910.5000 310.2635 -61325.0690 -36740.2119 310.4500 196.5028 210.8636 350037.2432 3.3267 3.5529 PRESSURE: 46690000 -305.803 -232.212 -370.02 -232.212 -293.238 -160.71 -370.02 -160.71 40.0318 GPRESSURE: 46690000 -345.794 -201.648 -340.907 -134.971 -174.026 -311.152 -267.153 -163 48.0919 PRESSAVG: 46690000 -42.0411 -4.26418 8.35087 -4.26418 50.9712 16.6911 8.35087 16.6911 -18.1079 GPRESSAVG: 46690000 -41.0832 -5.11357 9.63169 -4.61369 49.707 16.4705 7.89935 15.2672 -19.559 TIMING: 46690000 CPU: 74214.8, 0.00923636/step Wall: 74214.8, 0.00923636/step, 8.49232 hours remaining, 3926.589844 MB of memory 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 1918.5886 10401.0006 6851.6744 81.7676 -81457.3792 662.0045 0.0000 0.0000 24406.9394 -37135.4042 310.1666 -61542.3436 -36960.0200 310.6013 -186.3361 -157.2427 351323.5351 -3.0593 -3.6451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46690000 WRITING COORDINATES TO DCD FILE AT STEP 46690000 WRITING COORDINATES TO RESTART FILE AT STEP 46690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46690500 85.9021 50.2361 -263.899 50.2361 187.387 -79.4336 -263.899 -79.4336 -192.985 GPRESSURE: 46690500 80.5735 145.722 -54.7187 11.4448 260.075 -51.9417 -33.0816 -99.1688 -251.557 PRESSAVG: 46690500 1.01102 43.6579 -11.128 43.6579 -41.8591 -14.6701 -11.128 -14.6701 -10.988 GPRESSAVG: 46690500 1.49924 44.0362 -14.1194 41.4503 -41.9698 -13.8426 -10.0196 -16.8189 -11.3175 TIMING: 46690500 CPU: 74219.4, 0.00919872/step Wall: 74219.4, 0.00919872/step, 8.45643 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46690500 1928.8529 10529.6798 6876.6680 79.7425 -81618.4265 785.9938 0.0000 0.0000 24623.6200 -36793.8695 312.9202 -61417.4895 -36619.0415 310.5780 26.7679 29.6971 350897.1578 -17.2787 -17.2627 LDB: ============= START OF LOAD BALANCING ============== 74221.8 LDB: ============== END OF LOAD BALANCING =============== 74221.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74221.8 LDB: ============= START OF LOAD BALANCING ============== 74222.2 LDB: Largest compute 3083 load 0.046970 is 14.3% of average load 0.329050 LDB: Average compute 0.011211 is 3.4% of average load 0.329050 LDB: TIME 74222.2 LOAD: AVG 0.32905 MAX 0.351971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74222.2 LOAD: AVG 0.32905 MAX 0.351971 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74222.2 LOAD: AVG 0.32905 MAX 0.346285 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74222.2 LDB: =============== DONE WITH MIGRATION ================ 74222.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46691000 63.6083 18.5477 306.791 18.5477 185.145 373.943 306.791 373.943 -315.254 GPRESSURE: 46691000 -121.13 30.8021 216.223 80.3819 265.536 427.942 321.788 225.071 -168.631 PRESSAVG: 46691000 21.6533 6.13706 -49.1992 6.13706 2.33526 22.3899 -49.1992 22.3899 33.6242 GPRESSAVG: 46691000 21.8135 4.5613 -47.7127 6.49322 0.721857 21.7009 -48.0946 22.7379 33.9135 TIMING: 46691000 CPU: 74224, 0.0092393/step Wall: 74224, 0.0092393/step, 8.49245 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46691000 1934.3368 10498.8659 6922.7475 108.8782 -81449.5823 555.4013 0.0000 0.0000 24467.7277 -36961.6250 310.9391 -61429.3527 -36794.6804 310.8460 -22.1669 -8.0752 349591.4019 19.2042 18.8163 PRESSURE: 46691500 426.193 54.4315 -304.589 54.4315 -144.427 5.38799 -304.589 5.38799 -226.769 GPRESSURE: 46691500 497.146 -69.407 -82.3211 137.227 -178.039 -60.5314 -305.552 58.1278 -220.081 PRESSAVG: 46691500 65.8019 18.5497 -31.6465 18.5497 -4.34838 -42.2258 -31.6465 -42.2258 18.8827 GPRESSAVG: 46691500 65.7439 19.2561 -31.5322 18.9485 -3.79675 -41.9889 -32.4055 -41.7379 19.7516 TIMING: 46691500 CPU: 74228.6, 0.00925035/step Wall: 74228.6, 0.00925035/step, 8.50133 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46691500 1941.3665 10485.8177 6847.4244 86.4495 -81336.7346 575.0626 0.0000 0.0000 24348.7609 -37051.8529 309.4272 -61400.6138 -36878.9311 310.9614 18.3323 33.0085 350947.8974 26.7787 27.2329 PRESSURE: 46692000 -136.765 -78.1784 -31.9772 -78.1784 167.606 167.572 -31.9772 167.572 -152.679 GPRESSURE: 46692000 -201.905 -62.7114 -43.1421 83.2388 274.449 227.032 -67.3899 -44.2146 -93.0368 PRESSAVG: 46692000 3.59621 4.5784 11.9699 4.5784 -18.5905 -26.5509 11.9699 -26.5509 4.77226 GPRESSAVG: 46692000 4.04231 5.09312 12.0536 4.40495 -18.7555 -26.967 11.2915 -27.9173 4.87611 TIMING: 46692000 CPU: 74233.2, 0.00919289/step Wall: 74233.2, 0.00919289/step, 8.44725 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46692000 1892.6768 10365.5974 6903.1042 78.1471 -81367.4786 452.9623 0.0000 0.0000 24379.4119 -37295.5789 309.8167 -61674.9908 -37114.0902 309.7440 -40.6126 -6.8310 349303.1439 -3.4073 -3.2790 LDB: ============= START OF LOAD BALANCING ============== 74236.6 LDB: ============== END OF LOAD BALANCING =============== 74236.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74236.6 LDB: ============= START OF LOAD BALANCING ============== 74237 LDB: Largest compute 1040 load 0.040979 is 12.5% of average load 0.328783 LDB: Average compute 0.011251 is 3.4% of average load 0.328783 LDB: TIME 74237 LOAD: AVG 0.328783 MAX 0.354773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74237 LOAD: AVG 0.328783 MAX 0.354773 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74237 LOAD: AVG 0.328783 MAX 0.34658 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74237 LDB: =============== DONE WITH MIGRATION ================ 74237 Info: useSync: 1 useProxySync: 0 PRESSURE: 46692500 230.223 122.671 -158.428 122.671 -197.928 -61.8643 -158.428 -61.8643 17.7982 GPRESSURE: 46692500 169.762 196.695 -169.27 54.6271 12.5244 -2.38059 -44.3796 81.331 -58.9789 PRESSAVG: 46692500 -22.0987 -23.1572 22.8565 -23.1572 16.8311 -35.9025 22.8565 -35.9025 0.0122813 GPRESSAVG: 46692500 -20.9469 -21.905 22.4351 -23.4191 16.4983 -35.5513 22.5955 -34.0028 -0.814636 TIMING: 46692500 CPU: 74237.8, 0.00921916/step Wall: 74237.8, 0.00921916/step, 8.4701 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46692500 1867.3748 10372.0973 6911.3007 98.6247 -81515.1538 760.2483 0.0000 0.0000 24206.0867 -37299.4213 307.6141 -61505.5080 -37123.8399 308.9359 16.6978 41.1024 351030.8096 -1.7518 -1.7544 PRESSURE: 46693000 23.2115 -193.154 -256.974 -193.154 -121.556 151.156 -256.974 151.156 334.502 GPRESSURE: 46693000 80.6593 -124.956 -278.268 -129.567 -71.2699 47.7478 -253.159 146.829 243.949 PRESSAVG: 46693000 15.1888 -2.14307 -38.5649 -2.14307 -9.7272 45.283 -38.5649 45.283 -9.7667 GPRESSAVG: 46693000 15.7026 -4.57825 -37.8956 -1.83436 -10.8783 42.4329 -34.6038 45.5089 -11.0486 TIMING: 46693000 CPU: 74242.4, 0.00916705/step Wall: 74242.4, 0.00916705/step, 8.42095 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46693000 1906.9817 10326.1769 6864.8049 90.3633 -81778.5394 809.9726 0.0000 0.0000 24264.1901 -37516.0499 308.3525 -61780.2401 -37343.0094 308.5791 78.7193 84.4462 349893.5121 -1.4350 -2.0748 PRESSURE: 46693500 -196.991 -85.351 260.282 -85.351 -147.834 158.408 260.282 158.408 107.103 GPRESSURE: 46693500 -135.593 -153.854 254.347 14.9801 -121.125 46.0497 216.51 -10.0954 86.2176 PRESSAVG: 46693500 17.1121 -26.8127 -19.6425 -26.8127 15.4121 33.8023 -19.6425 33.8023 -41.6 GPRESSAVG: 46693500 16.6039 -27.4795 -20.2274 -27.4049 12.7939 34.5067 -21.8723 31.0421 -40.2384 TIMING: 46693500 CPU: 74247, 0.00919135/step Wall: 74247, 0.00919135/step, 8.442 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46693500 1945.5596 10385.7777 6811.6719 90.2006 -81444.1294 514.3432 0.0000 0.0000 24222.8243 -37473.7521 307.8268 -61696.5764 -37297.0492 308.4793 -79.2408 -56.8335 350954.0782 -3.0253 -3.6135 LDB: ============= START OF LOAD BALANCING ============== 74251.3 LDB: ============== END OF LOAD BALANCING =============== 74251.3 LDB: =============== DONE WITH MIGRATION ================ 74251.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74251.7 LDB: Largest compute 282 load 0.042610 is 13.0% of average load 0.327441 LDB: Average compute 0.011207 is 3.4% of average load 0.327441 LDB: TIME 74251.7 LOAD: AVG 0.327441 MAX 0.352427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74251.7 LOAD: AVG 0.327441 MAX 0.352427 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74251.7 LOAD: AVG 0.327441 MAX 0.344153 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74251.7 LDB: =============== DONE WITH MIGRATION ================ 74251.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46694000 -34.2809 127.306 -44.979 127.306 95.4175 -110.927 -44.979 -110.927 -203.791 GPRESSURE: 46694000 44.4377 61.4814 -130.027 49.0603 14.9534 -43.3809 -49.7451 -208.937 -166.871 PRESSAVG: 46694000 -46.4347 5.15846 17.0071 5.15846 32.1491 2.88507 17.0071 2.88507 -16.5343 GPRESSAVG: 46694000 -48.2218 6.43448 16.3521 5.64788 33.8124 2.77211 19.0411 1.92814 -14.9373 TIMING: 46694000 CPU: 74251.6, 0.0092309/step Wall: 74251.6, 0.0092309/step, 8.47705 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46694000 1880.8424 10480.1605 6897.8604 84.2341 -81507.2840 591.5834 0.0000 0.0000 24471.9270 -37100.6762 310.9924 -61572.6032 -36926.6886 309.4740 -47.5515 -35.8267 350301.1433 -10.2733 -9.7822 PRESSURE: 46694500 -172.411 282.818 257.473 282.818 -532.64 70.5915 257.473 70.5915 815.735 GPRESSURE: 46694500 -130.107 260.19 146.549 243.59 -306.143 -167.18 145.124 7.7779 651.497 PRESSAVG: 46694500 10.9568 -34.1631 20.929 -34.1631 4.41636 55.342 20.929 55.342 -17.652 GPRESSAVG: 46694500 10.1638 -34.09 21.8386 -32.4389 5.37027 54.4922 20.6134 56.1604 -17.0664 TIMING: 46694500 CPU: 74256.2, 0.00919276/step Wall: 74256.2, 0.00919276/step, 8.44074 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46694500 1906.6345 10412.4322 6919.7801 88.6131 -81094.4713 449.3317 0.0000 0.0000 24165.6050 -37152.0748 307.0997 -61317.6797 -36981.7144 309.8196 36.8948 71.7492 351739.5621 -0.7596 -0.5108 PRESSURE: 46695000 147.742 -196.067 123.577 -196.067 -544.826 1.66339 123.577 1.66339 -204.912 GPRESSURE: 46695000 139.128 -45.1872 215.646 -179.343 -388.445 88.6061 -29.3944 42.4858 -276.472 PRESSAVG: 46695000 -33.3645 -2.48952 51.3464 -2.48952 -57.6805 35.3998 51.3464 35.3998 1.6932 GPRESSAVG: 46695000 -32.7634 -0.821984 51.8786 -3.55499 -54.4383 36.1453 53.9749 38.2255 1.18002 TIMING: 46695000 CPU: 74260.8, 0.00920606/step Wall: 74260.8, 0.00920606/step, 8.45168 hours remaining, 3926.589844 MB of memory 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 1997.0026 10606.2791 6823.0103 73.4245 -81486.0939 602.4206 0.0000 0.0000 24353.1672 -37030.7894 309.4832 -61383.9566 -36870.6644 309.5241 -200.6651 -175.2630 350963.7268 -29.7839 -28.6739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46695000 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 LDB: ============= START OF LOAD BALANCING ============== 74266 LDB: ============== END OF LOAD BALANCING =============== 74266 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74266 LDB: ============= START OF LOAD BALANCING ============== 74266.4 LDB: Largest compute 3084 load 0.043742 is 13.3% of average load 0.328057 LDB: Average compute 0.011207 is 3.4% of average load 0.328057 LDB: TIME 74266.4 LOAD: AVG 0.328057 MAX 0.358254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74266.4 LOAD: AVG 0.328057 MAX 0.358254 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74266.4 LOAD: AVG 0.328057 MAX 0.345522 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74266.4 LDB: =============== DONE WITH MIGRATION ================ 74266.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46695500 -481.954 87.5028 75.4809 87.5028 27.0279 -103.797 75.4809 -103.797 -204.62 GPRESSURE: 46695500 -439.467 41.7709 187.664 185.517 -27.3203 -123.306 81.7087 17.4227 -159.733 PRESSAVG: 46695500 11.1389 -40.0817 -1.58131 -40.0817 22.0927 20.303 -1.58131 20.303 -0.910384 GPRESSAVG: 46695500 11.2182 -39.5501 -3.94115 -41.1552 21.5165 20.6595 -0.809339 19.0357 -1.23165 TIMING: 46695500 CPU: 74265.4, 0.00922306/step Wall: 74265.4, 0.00922306/step, 8.466 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46695500 1947.3631 10411.4948 6873.7475 82.9874 -81505.7474 738.8619 0.0000 0.0000 24319.4174 -37131.8753 309.0543 -61451.2927 -36943.8129 309.6668 -219.8486 -208.8401 350765.6201 10.7737 10.5010 PRESSURE: 46696000 32.2881 -76.9285 -120.156 -76.9285 -45.2169 164.391 -120.156 164.391 147.695 GPRESSURE: 46696000 64.2094 -136.896 -57.2901 -203.954 -68.9285 250.892 -342.037 249.337 150.065 PRESSAVG: 46696000 60.0602 2.01796 55.9458 2.01796 -36.949 -7.72806 55.9458 -7.72806 -16.7165 GPRESSAVG: 46696000 60.5112 0.14795 55.3627 1.69975 -36.3846 -7.4982 53.5147 -8.77462 -16.5931 TIMING: 46696000 CPU: 74270, 0.00919671/step Wall: 74270, 0.00919671/step, 8.44054 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46696000 1955.6160 10384.2527 6908.0673 89.5497 -81688.5862 776.9168 0.0000 0.0000 24562.1775 -37012.0062 312.1393 -61574.1837 -36836.3488 310.0606 44.9220 48.4487 351482.0776 2.1316 2.5112 PRESSURE: 46696500 -103.252 -290.915 343.223 -290.915 -223.326 33.549 343.223 33.549 -86.2523 GPRESSURE: 46696500 -161.045 -359.543 405.214 -12.3661 -166.515 51.7742 244.749 85.4555 -65.0335 PRESSAVG: 46696500 33.4739 46.0905 -4.33366 46.0905 -39.336 16.4152 -4.33366 16.4152 -52.487 GPRESSAVG: 46696500 33.5884 45.9528 -3.7947 47.6634 -38.3943 15.8258 -2.81376 17.2401 -51.8856 TIMING: 46696500 CPU: 74274.6, 0.00924003/step Wall: 74274.6, 0.00924003/step, 8.47901 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46696500 1907.9987 10539.1612 6946.3936 85.5251 -81382.3396 628.8243 0.0000 0.0000 24355.8785 -36918.5582 309.5177 -61274.4367 -36743.6804 310.9477 -137.6101 -130.8644 350053.9629 -19.4497 -18.8972 LDB: ============= START OF LOAD BALANCING ============== 74280.8 LDB: ============== END OF LOAD BALANCING =============== 74280.8 LDB: =============== DONE WITH MIGRATION ================ 74280.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74281.1 LDB: Largest compute 3084 load 0.045233 is 13.7% of average load 0.329222 LDB: Average compute 0.011257 is 3.4% of average load 0.329222 LDB: TIME 74281.1 LOAD: AVG 0.329222 MAX 0.35375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74281.1 LOAD: AVG 0.329222 MAX 0.35375 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74281.1 LOAD: AVG 0.329222 MAX 0.346733 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74281.1 LDB: =============== DONE WITH MIGRATION ================ 74281.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46697000 151.577 -32.538 -43.5733 -32.538 126.766 222.399 -43.5733 222.399 353.31 GPRESSURE: 46697000 233.075 79.8415 -206.931 -8.59984 213.673 259.808 -103.868 106.092 212.361 PRESSAVG: 46697000 29.7739 -49.0138 -36.9883 -49.0138 -13.7048 -5.74231 -36.9883 -5.74231 -1.0751 GPRESSAVG: 46697000 28.6358 -48.6508 -36.4753 -47.0839 -11.6516 -5.50864 -38.5254 -6.95004 -0.801903 TIMING: 46697000 CPU: 74279.2, 0.00921431/step Wall: 74279.2, 0.00921431/step, 8.45413 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46697000 1898.8303 10325.7755 6835.3801 95.1074 -81283.7014 556.7339 0.0000 0.0000 24640.0748 -36931.7995 313.1293 -61571.8743 -36743.3268 311.2369 210.5513 219.7031 350100.3355 4.9980 5.3941 PRESSURE: 46697500 250.418 -161.52 -99.9799 -161.52 -167.881 143.158 -99.9799 143.158 -102.247 GPRESSURE: 46697500 256.749 -23.0711 -122.799 16.1155 -127.701 185.942 157.091 23.5966 -70.104 PRESSAVG: 46697500 9.69786 1.96304 7.89402 1.96304 -44.8413 48.7813 7.89402 48.7813 -12.0425 GPRESSAVG: 46697500 10.0812 0.270975 10.2517 1.82506 -45.9458 47.7403 7.11397 48.8582 -11.1025 TIMING: 46697500 CPU: 74283.8, 0.00920299/step Wall: 74283.8, 0.00920299/step, 8.44246 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46697500 1872.3136 10492.3158 6833.1722 95.8709 -80949.9912 425.0927 0.0000 0.0000 24698.1504 -36533.0755 313.8673 -61231.2259 -36344.0745 311.9531 -6.5699 19.6479 353207.7923 -15.7286 -15.6557 PRESSURE: 46698000 642.164 170.574 52.324 170.574 62.1191 -198.924 52.324 -198.924 564.144 GPRESSURE: 46698000 706.462 73.6417 23.6139 113.966 105.694 32.2937 210.454 -178.814 543.76 PRESSAVG: 46698000 10.9372 24.5238 -42.0386 24.5238 36.67 3.85565 -42.0386 3.85565 30.455 GPRESSAVG: 46698000 11.112 24.387 -43.4444 24.2754 38.39 5.64586 -40.6139 3.62393 30.8491 TIMING: 46698000 CPU: 74288.5, 0.00923746/step Wall: 74288.5, 0.00923746/step, 8.47281 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46698000 1925.1237 10535.5987 6856.3000 93.5942 -81401.3116 729.7636 0.0000 0.0000 24542.6040 -36718.3274 311.8906 -61260.9313 -36534.8981 311.5745 422.8089 451.9720 350323.7680 26.0207 26.7837 PRESSURE: 46698500 190.704 131.711 -13.329 131.711 -82.1554 -287.02 -13.329 -287.02 -505.358 GPRESSURE: 46698500 199.595 266.755 -25.1907 170.608 -189.872 -236.824 -61.7082 -111.783 -392.091 PRESSAVG: 46698500 38.8574 -9.31608 27.4824 -9.31608 -0.0321723 73.6144 27.4824 73.6144 -24.8329 GPRESSAVG: 46698500 40.5024 -9.8555 29.6046 -8.14908 -0.955045 72.0862 26.0029 72.6075 -24.6326 TIMING: 46698500 CPU: 74293.1, 0.00923625/step Wall: 74293.1, 0.00923625/step, 8.47041 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46698500 1925.7872 10301.0559 6849.5644 84.4121 -81077.6935 494.1277 0.0000 0.0000 24614.6331 -36808.1131 312.8060 -61422.7462 -36633.0647 311.2377 -132.2697 -127.4559 351179.8117 4.6641 4.9716 LDB: ============= START OF LOAD BALANCING ============== 74295.5 LDB: ============== END OF LOAD BALANCING =============== 74295.5 LDB: =============== DONE WITH MIGRATION ================ 74295.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74295.9 LDB: Largest compute 480 load 0.043126 is 13.1% of average load 0.328877 LDB: Average compute 0.011199 is 3.4% of average load 0.328877 LDB: TIME 74295.9 LOAD: AVG 0.328877 MAX 0.355252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74295.9 LOAD: AVG 0.328877 MAX 0.355252 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74295.9 LOAD: AVG 0.328877 MAX 0.346486 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74295.9 LDB: =============== DONE WITH MIGRATION ================ 74295.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46699000 503.692 -52.7467 170.694 -52.7467 -443.733 286.639 170.694 286.639 -175.115 GPRESSURE: 46699000 464.12 -48.6685 128.714 -18.9892 -356.63 185.469 10.6952 243.732 -168.97 PRESSAVG: 46699000 19.0494 -36.8492 14.3145 -36.8492 -68.6015 19.0182 14.3145 19.0182 11.4692 GPRESSAVG: 46699000 17.1646 -35.6885 11.7986 -38.4679 -67.1497 18.3579 14.3923 19.4287 8.81573 TIMING: 46699000 CPU: 74297.7, 0.00923323/step Wall: 74297.7, 0.00923323/step, 8.46636 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46699000 1895.9698 10366.2592 6862.1964 92.7206 -81519.2602 623.1432 0.0000 0.0000 24396.5160 -37282.4550 310.0341 -61678.9710 -37101.5367 310.8833 -38.3850 -20.4937 351051.7487 -12.6943 -13.7231 PRESSURE: 46699500 -152.181 -165.969 66.0193 -165.969 -792.842 212.725 66.0193 212.725 -140.038 GPRESSURE: 46699500 -119.763 -259.212 68.9244 -229.535 -784.395 233.677 53.3301 132.704 -124.517 PRESSAVG: 46699500 22.6219 -39.788 8.89539 -39.788 -92.8991 -5.25002 8.89539 -5.25002 2.62006 GPRESSAVG: 46699500 24.3242 -41.5114 10.4611 -38.7843 -93.0742 -5.69836 10.4694 -3.88102 3.11282 TIMING: 46699500 CPU: 74302.3, 0.00923602/step Wall: 74302.3, 0.00923602/step, 8.46763 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46699500 1878.6306 10381.0148 6873.3830 94.3594 -81397.5456 392.7185 0.0000 0.0000 24514.3899 -37263.0494 311.5321 -61777.4394 -37076.1366 309.6274 -361.6871 -342.8918 349904.5161 -22.5524 -21.8791 PRESSURE: 46700000 387.462 -314.906 -195.934 -314.906 -400.119 332.34 -195.934 332.34 -163.243 GPRESSURE: 46700000 395.177 -142.959 -115.982 -172.009 -349.027 422.344 -274.893 194.419 -113.073 PRESSAVG: 46700000 87.9317 -21.5024 35.4606 -21.5024 -80.5544 -91.3687 35.4606 -91.3687 -7.71368 GPRESSAVG: 46700000 88.5354 -18.3972 37.7619 -22.2252 -80.104 -89.9115 36.4624 -91.3959 -8.89203 TIMING: 46700000 CPU: 74307, 0.00931564/step Wall: 74307, 0.00931564/step, 8.53934 hours remaining, 3926.589844 MB of memory 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 1930.5904 10403.7179 6892.1300 101.4670 -81309.5048 458.6088 0.0000 0.0000 24162.1024 -37360.8883 307.0551 -61522.9907 -37191.6505 309.8557 -58.6333 -22.3077 349557.0042 -0.1121 -0.1535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46700000 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 LDB: ============= START OF LOAD BALANCING ============== 74310.4 LDB: ============== END OF LOAD BALANCING =============== 74310.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74310.4 LDB: ============= START OF LOAD BALANCING ============== 74310.8 LDB: Largest compute 3083 load 0.045016 is 13.6% of average load 0.330141 LDB: Average compute 0.011231 is 3.4% of average load 0.330141 LDB: TIME 74310.8 LOAD: AVG 0.330141 MAX 0.361677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74310.8 LOAD: AVG 0.330141 MAX 0.361677 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74310.8 LOAD: AVG 0.330141 MAX 0.34799 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74310.8 LDB: =============== DONE WITH MIGRATION ================ 74310.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46700500 180.181 -340.749 155.905 -340.749 458.45 -375.048 155.905 -375.048 -33.2687 GPRESSURE: 46700500 129.752 -269.136 -17.0439 -167.551 475.914 -314.79 74.8353 -471.208 70.8009 PRESSAVG: 46700500 87.4436 -49.5274 -2.42538 -49.5274 -15.3328 -30.4276 -2.42538 -30.4276 35.3333 GPRESSAVG: 46700500 87.0541 -48.8392 -4.18488 -48.7566 -13.6311 -28.9478 -1.60183 -30.5959 34.9099 TIMING: 46700500 CPU: 74311.7, 0.00943551/step Wall: 74311.7, 0.00943551/step, 8.64791 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46700500 1962.2060 10358.8892 6890.8442 97.4221 -81464.7380 553.1155 0.0000 0.0000 24248.1730 -37354.0880 308.1489 -61602.2610 -37176.3809 309.5639 201.7874 225.4890 349282.8940 35.8147 36.1110 PRESSURE: 46701000 413.513 -447.128 87.1398 -447.128 -288.035 -122.4 87.1398 -122.4 184.874 GPRESSURE: 46701000 347.68 -402.254 -11.9324 -446.909 -293.748 -288.509 130.493 -111.799 251.551 PRESSAVG: 46701000 -12.5669 -65.4155 31.6397 -65.4155 -10.2298 -76.2251 31.6397 -76.2251 -10.0202 GPRESSAVG: 46701000 -11.0247 -67.7927 32.5557 -65.7747 -10.3369 -77.1707 30.4887 -76.8447 -10.5973 TIMING: 46701000 CPU: 74316.4, 0.00936879/step Wall: 74316.4, 0.00936879/step, 8.58545 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46701000 1910.6411 10520.0528 6921.5803 83.9376 -81639.6383 763.5539 0.0000 0.0000 24257.5587 -37182.3139 308.2682 -61439.8726 -37019.8892 309.7767 103.4507 101.8276 351433.4276 -10.9389 -10.6530 PRESSURE: 46701500 -41.3106 -160.606 -104.012 -160.606 599.142 241.699 -104.012 241.699 277.41 GPRESSURE: 46701500 48.2217 -171.874 -188.828 -202.066 632.174 119.267 -75.4607 72.6256 142.613 PRESSAVG: 46701500 -77.2008 -108.9 24.6582 -108.9 89.758 -7.45071 24.6582 -7.45071 5.90755 GPRESSAVG: 46701500 -77.6399 -106.26 24.6941 -109.35 91.6744 -8.24326 24.6193 -9.45774 5.08097 TIMING: 46701500 CPU: 74321, 0.00933393/step Wall: 74321, 0.00933393/step, 8.55221 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46701500 1895.2302 10590.1461 6877.7116 96.0249 -81713.4054 765.8611 0.0000 0.0000 24441.4416 -37046.9897 310.6050 -61488.4314 -36864.4961 309.9993 278.4137 274.3362 350413.7904 6.1549 6.3718 LDB: ============= START OF LOAD BALANCING ============== 74325.4 LDB: ============== END OF LOAD BALANCING =============== 74325.4 LDB: =============== DONE WITH MIGRATION ================ 74325.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74325.7 LDB: Largest compute 3083 load 0.044091 is 13.5% of average load 0.327440 LDB: Average compute 0.011199 is 3.4% of average load 0.327440 LDB: TIME 74325.7 LOAD: AVG 0.32744 MAX 0.352972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74325.7 LOAD: AVG 0.32744 MAX 0.352972 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74325.7 LOAD: AVG 0.32744 MAX 0.345088 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74325.8 LDB: =============== DONE WITH MIGRATION ================ 74325.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46702000 284.599 -272.676 -5.45307 -272.676 358.329 -146.209 -5.45307 -146.209 337.074 GPRESSURE: 46702000 300.008 -100.514 -33.9973 -307.284 290.164 -111.64 -58.2907 -185.495 407.301 PRESSAVG: 46702000 -33.241 -58.0632 21.0117 -58.0632 69.6428 -15.183 21.0117 -15.183 -14.1609 GPRESSAVG: 46702000 -32.5093 -56.3679 18.4465 -57.3318 67.9603 -16.5528 20.0203 -14.2673 -14.4248 TIMING: 46702000 CPU: 74325.7, 0.00927718/step Wall: 74325.7, 0.00927718/step, 8.49893 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46702000 1877.1434 10388.7892 6834.3419 88.9543 -81412.8933 693.4714 0.0000 0.0000 24497.5932 -37032.5999 311.3186 -61530.1931 -36846.7366 310.7775 326.6675 332.4910 350165.4403 7.4136 7.0087 PRESSURE: 46702500 79.276 179.756 -191.729 179.756 254.369 59.9268 -191.729 59.9268 -71.7841 GPRESSURE: 46702500 62.1096 159.813 -153.586 419.321 305.88 47.576 -150.296 -281.123 -65.7651 PRESSAVG: 46702500 23.1839 25.8218 -30.5454 25.8218 86.6675 -83.6672 -30.5454 -83.6672 8.17947 GPRESSAVG: 46702500 22.6733 26.7033 -28.6809 26.4117 85.3064 -82.3971 -31.0881 -82.4501 7.44236 TIMING: 46702500 CPU: 74330.3, 0.00925657/step Wall: 74330.3, 0.00925657/step, 8.47876 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46702500 1897.8396 10447.3196 6828.9153 98.1861 -81054.8098 410.6112 0.0000 0.0000 24196.2308 -37175.7073 307.4888 -61371.9381 -36994.0211 309.2516 87.2869 100.7414 349072.1206 39.3436 38.4740 PRESSURE: 46703000 -39.9126 37.6256 -325.149 37.6256 -47.5425 -76.1883 -325.149 -76.1883 -443.918 GPRESSURE: 46703000 -63.4683 -67.5759 -310.176 25.5962 99.8291 -4.95021 -285.469 82.4519 -390.843 PRESSAVG: 46703000 -32.5731 -54.737 -38.3776 -54.737 2.65422 -66.9764 -38.3776 -66.9764 -12.3359 GPRESSAVG: 46703000 -33.1392 -55.5399 -39.1956 -55.2429 2.26723 -66.7909 -38.9778 -66.5387 -12.1908 TIMING: 46703000 CPU: 74335, 0.00932528/step Wall: 74335, 0.00932528/step, 8.5404 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46703000 1857.4688 10458.1865 6807.1378 96.4963 -81359.7174 615.1756 0.0000 0.0000 24445.0080 -37080.2444 310.6503 -61525.2523 -36903.1280 308.9368 -177.1243 -118.1606 351165.5668 -14.0849 -14.3543 LDB: ============= START OF LOAD BALANCING ============== 74340.2 LDB: ============== END OF LOAD BALANCING =============== 74340.2 LDB: =============== DONE WITH MIGRATION ================ 74340.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74340.6 LDB: Largest compute 282 load 0.042520 is 13.0% of average load 0.327609 LDB: Average compute 0.011202 is 3.4% of average load 0.327609 LDB: TIME 74340.6 LOAD: AVG 0.327609 MAX 0.352235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74340.6 LOAD: AVG 0.327609 MAX 0.352235 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74340.6 LOAD: AVG 0.327609 MAX 0.345376 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74340.6 LDB: =============== DONE WITH MIGRATION ================ 74340.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46703500 -283.154 173.69 -29.4 173.69 -394.053 387.138 -29.4 387.138 104.239 GPRESSURE: 46703500 -288.381 143.209 97.8452 198.386 -383.854 434.457 0.597789 164.713 133.987 PRESSAVG: 46703500 81.4248 -24.1167 -32.7206 -24.1167 -18.7294 25.1797 -32.7206 25.1797 27.3958 GPRESSAVG: 46703500 83.8358 -21.8302 -32.3881 -25.5827 -18.54 23.2773 -31.76 24.774 27.3162 TIMING: 46703500 CPU: 74339.6, 0.00930864/step Wall: 74339.6, 0.00930864/step, 8.52387 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46703500 1918.7340 10378.9508 6847.8110 85.7902 -81288.5066 649.1614 0.0000 0.0000 24280.6568 -37127.4023 308.5617 -61408.0592 -36938.5662 309.9164 -190.9894 -179.4161 350380.3867 30.0304 30.8707 PRESSURE: 46704000 -3.37946 -27.2486 -42.467 -27.2486 -493.327 -303.04 -42.467 -303.04 156.513 GPRESSURE: 46704000 -111.621 21.8242 -160.539 54.6088 -439.48 -195.31 129.478 -265.675 243.768 PRESSAVG: 46704000 -1.2384 -84.5069 -11.9995 -84.5069 7.3794 -19.4626 -11.9995 -19.4626 5.50541 GPRESSAVG: 46704000 -0.259231 -85.4218 -13.0287 -84.3238 8.58024 -18.9785 -12.5773 -20.1341 6.71416 TIMING: 46704000 CPU: 74344.3, 0.00925666/step Wall: 74344.3, 0.00925666/step, 8.47498 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46704000 1900.2595 10544.7505 6891.6426 87.7490 -81732.6774 679.6659 0.0000 0.0000 24589.2658 -37039.3441 312.4836 -61628.6099 -36861.2855 310.6963 -113.3977 -102.4441 350401.2404 3.8821 5.0117 PRESSURE: 46704500 14.7297 134.296 -345.597 134.296 53.9321 87.7522 -345.597 87.7522 -345.63 GPRESSURE: 46704500 138.286 -38.9524 -346.314 65.905 -70.4661 70.6059 -218.902 131.464 -321.048 PRESSAVG: 46704500 14.1062 26.3508 -40.2514 26.3508 -5.02587 -50.155 -40.2514 -50.155 -22.3566 GPRESSAVG: 46704500 12.8845 25.5529 -39.5804 28.5833 -4.95219 -51.1668 -39.9275 -51.5738 -23.6716 TIMING: 46704500 CPU: 74348.9, 0.00932024/step Wall: 74348.9, 0.00932024/step, 8.5319 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46704500 1939.4973 10404.8651 6834.1662 99.8843 -81852.1159 913.6776 0.0000 0.0000 24500.8928 -37159.1327 311.3605 -61660.0255 -36983.1213 310.9334 -92.3228 -84.4094 350204.7222 -4.4254 -5.2464 LDB: ============= START OF LOAD BALANCING ============== 74355.1 LDB: ============== END OF LOAD BALANCING =============== 74355.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74355.1 LDB: ============= START OF LOAD BALANCING ============== 74355.5 LDB: Largest compute 3084 load 0.044941 is 13.7% of average load 0.327892 LDB: Average compute 0.011218 is 3.4% of average load 0.327892 LDB: TIME 74355.5 LOAD: AVG 0.327892 MAX 0.349805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74355.5 LOAD: AVG 0.327892 MAX 0.349805 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74355.5 LOAD: AVG 0.327892 MAX 0.345642 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74355.5 LDB: =============== DONE WITH MIGRATION ================ 74355.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46705000 WRITING COORDINATES TO RESTART FILE AT STEP 46705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46705000 -188.089 -90.6445 -174.547 -90.6445 434.383 141.507 -174.547 141.507 -450.895 GPRESSURE: 46705000 -179.327 -122.845 -226.117 -166.006 378.386 129.03 -183.551 170.081 -423.465 PRESSAVG: 46705000 9.83506 -38.68 13.2478 -38.68 -1.6494 -35.5102 13.2478 -35.5102 -17.2077 GPRESSAVG: 46705000 8.91857 -38.0772 12.7687 -39.9428 -1.74411 -33.6349 12.4657 -35.9227 -17.304 TIMING: 46705000 CPU: 74353.6, 0.00930688/step Wall: 74353.6, 0.00930688/step, 8.51838 hours remaining, 3926.589844 MB of memory 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 1876.4740 10465.1754 6887.0228 99.7542 -81436.9498 520.2834 0.0000 0.0000 24358.1492 -37230.0908 309.5465 -61588.2400 -37059.8696 310.3200 -68.2002 -74.8021 350381.7666 -3.0073 -3.3765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46705000 PRESSURE: 46705500 98.3607 -81.4467 -199.857 -81.4467 496.761 -110.087 -199.857 -110.087 668.616 GPRESSURE: 46705500 81.1092 -66.093 41.6241 -40.4285 619.584 9.45863 -271.064 -111.371 565.555 PRESSAVG: 46705500 -22.1732 -44.5893 40.0183 -44.5893 44.7402 -3.50313 40.0183 -3.50313 5.79135 GPRESSAVG: 46705500 -23.0916 -44.201 40.4041 -44.3459 44.7865 -4.05629 39.6625 -1.95287 6.24271 TIMING: 46705500 CPU: 74358.2, 0.0092698/step Wall: 74358.2, 0.00926979/step, 8.48315 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46705500 1871.3158 10421.5003 6857.1725 99.3515 -81569.3591 677.9945 0.0000 0.0000 24322.9570 -37319.0675 309.0993 -61642.0245 -37137.0204 309.9601 421.2461 422.0829 350046.1807 9.4528 9.3126 PRESSURE: 46706000 691.738 -485.453 -114.825 -485.453 -560.866 -450.579 -114.825 -450.579 -435.655 GPRESSURE: 46706000 488.17 -194.368 75.8522 -388.558 -445.14 -507.173 -161.264 -280.993 -286.496 PRESSAVG: 46706000 65.0643 -53.5975 -24.3889 -53.5975 -63.4628 -50.5283 -24.3889 -50.5283 -19.5643 GPRESSAVG: 46706000 62.1861 -51.6231 -24.4716 -54.7941 -65.3387 -51.1164 -24.4768 -51.0294 -19.3948 TIMING: 46706000 CPU: 74362.8, 0.00927588/step Wall: 74362.8, 0.00927588/step, 8.48743 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46706000 1872.1167 10381.7902 6868.7784 94.9031 -81437.1348 562.7651 0.0000 0.0000 24216.7913 -37439.9901 307.7501 -61656.7814 -37271.0852 308.5277 -101.5947 -81.1555 350942.4322 -5.9876 -7.5158 PRESSURE: 46706500 318.694 72.968 360.351 72.968 -68.8262 102.57 360.351 102.57 -109.595 GPRESSURE: 46706500 223.068 5.12919 335.578 -30.0265 27.5803 77.7942 86.7901 134.619 -36.1913 PRESSAVG: 46706500 24.1728 -13.1582 -4.42869 -13.1582 -64.097 -18.7336 -4.42869 -18.7336 8.52617 GPRESSAVG: 46706500 23.6304 -13.8918 -5.1728 -15.0329 -63.1124 -20.7474 -5.35037 -19.7312 7.6651 TIMING: 46706500 CPU: 74367.5, 0.00926646/step Wall: 74367.5, 0.00926646/step, 8.47752 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46706500 1864.1188 10434.6474 6914.7096 82.1649 -81588.8899 736.6345 0.0000 0.0000 24448.3804 -37108.2343 310.6932 -61556.6147 -36929.8658 309.8936 46.7575 71.4855 349934.6455 -10.4660 -10.6056 LDB: ============= START OF LOAD BALANCING ============== 74369.9 LDB: ============== END OF LOAD BALANCING =============== 74369.9 LDB: =============== DONE WITH MIGRATION ================ 74369.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74370.3 LDB: Largest compute 3084 load 0.045268 is 13.7% of average load 0.329564 LDB: Average compute 0.011241 is 3.4% of average load 0.329564 LDB: TIME 74370.3 LOAD: AVG 0.329564 MAX 0.353811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74370.3 LOAD: AVG 0.329564 MAX 0.353811 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74370.3 LOAD: AVG 0.329564 MAX 0.347406 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74370.3 LDB: =============== DONE WITH MIGRATION ================ 74370.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46707000 -183.294 155.581 -188.327 155.581 -527.601 -89.6956 -188.327 -89.6956 -128.994 GPRESSURE: 46707000 -102.636 7.68346 -174.55 253.731 -563.854 -106.172 -104.827 -76.5009 -110.101 PRESSAVG: 46707000 -10.0082 -44.2157 17.3911 -44.2157 16.6837 -1.34479 17.3911 -1.34479 0.819469 GPRESSAVG: 46707000 -9.63347 -44.9993 16.3843 -42.8699 15.9709 -1.21404 19.6679 -1.82561 1.36896 TIMING: 46707000 CPU: 74372.1, 0.00932477/step Wall: 74372.1, 0.00932477/step, 8.52957 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46707000 1911.2388 10390.2568 6923.7568 93.9063 -81222.8243 477.1504 0.0000 0.0000 24595.1876 -36831.3276 312.5588 -61426.5152 -36644.3900 311.3475 -279.9630 -258.8639 350195.8127 2.4983 2.5688 PRESSURE: 46707500 -47.0192 -59.4269 113.539 -59.4269 608.607 -36.3248 113.539 -36.3248 60.9049 GPRESSURE: 46707500 -162.954 16.285 264.481 -106.348 723.975 15.1472 203.563 -64.2548 56.4725 PRESSAVG: 46707500 45.5827 -57.7117 -25.2142 -57.7117 23.6418 26.8108 -25.2142 26.8108 6.68424 GPRESSAVG: 46707500 48.0011 -57.618 -23.1653 -57.6301 24.2332 27.2618 -24.9562 26.4563 6.41908 TIMING: 46707500 CPU: 74376.8, 0.00926616/step Wall: 74376.8, 0.00926616/step, 8.47467 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46707500 1900.6338 10486.9688 6827.5103 91.2492 -81545.5195 711.0598 0.0000 0.0000 24409.2573 -37118.8402 310.1960 -61528.0975 -36940.2369 310.5135 207.4975 205.8310 350159.6257 25.3029 26.2178 PRESSURE: 46708000 78.8889 -415.402 370.536 -415.402 570.021 8.86786 370.536 8.86786 330.094 GPRESSURE: 46708000 12.1302 -174.086 265.608 -229.151 670.204 -58.9868 451.683 198.917 337.691 PRESSAVG: 46708000 -91.2452 -26.3237 9.89471 -26.3237 27.6522 -41.7856 9.89471 -41.7856 -7.28104 GPRESSAVG: 46708000 -92.3114 -26.4808 11.545 -26.5885 29.8618 -42.7034 11.2027 -42.7797 -7.36756 TIMING: 46708000 CPU: 74381.4, 0.00916273/step Wall: 74381.4, 0.00916273/step, 8.37881 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46708000 1912.1604 10429.3335 6880.2787 76.4276 -81596.8108 798.6478 0.0000 0.0000 24307.0567 -37192.9062 308.8972 -61499.9629 -37018.3384 310.0832 326.3346 340.0086 351064.4680 -23.6247 -23.2724 LDB: ============= START OF LOAD BALANCING ============== 74384.7 LDB: ============== END OF LOAD BALANCING =============== 74384.7 LDB: =============== DONE WITH MIGRATION ================ 74384.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74385.1 LDB: Largest compute 3084 load 0.047130 is 14.3% of average load 0.329129 LDB: Average compute 0.011227 is 3.4% of average load 0.329129 LDB: TIME 74385.1 LOAD: AVG 0.329129 MAX 0.352455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74385.1 LOAD: AVG 0.329129 MAX 0.352455 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74385.1 LOAD: AVG 0.329129 MAX 0.346985 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74385.1 LDB: =============== DONE WITH MIGRATION ================ 74385.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46708500 -258.18 213.297 -207.439 213.297 3.36617 216.821 -207.439 216.821 130.161 GPRESSURE: 46708500 -125.804 226.619 -160.307 207.667 68.5862 198.579 -356.61 81.3266 72.3137 PRESSAVG: 46708500 -48.4918 7.89418 29.4873 7.89418 14.3467 -54.5034 29.4873 -54.5034 -6.81113 GPRESSAVG: 46708500 -49.537 6.62927 30.5693 9.85301 15.5279 -55.1861 28.0185 -53.9369 -7.16257 TIMING: 46708500 CPU: 74386, 0.00926489/step Wall: 74386, 0.00926489/step, 8.47094 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46708500 1896.1661 10397.2534 6882.5724 99.9159 -81520.4351 769.4122 0.0000 0.0000 24619.6084 -36855.5068 312.8692 -61475.1151 -36677.2282 310.1282 -41.5512 5.0320 351628.9350 -13.6521 -13.7239 PRESSURE: 46709000 -417.424 -365.687 36.2232 -365.687 -755.698 391.012 36.2232 391.012 -175.56 GPRESSURE: 46709000 -240.779 -341.585 -146.393 -328.812 -694.53 247.223 -50.1397 201.952 -381.861 PRESSAVG: 46709000 -16.0837 -36.9152 -26.6295 -36.9152 37.6783 -56.1756 -26.6295 -56.1756 33.5787 GPRESSAVG: 46709000 -14.6235 -38.5468 -26.9651 -38.5503 39.0175 -54.6048 -23.6703 -56.0866 33.6131 TIMING: 46709000 CPU: 74390.6, 0.00928741/step Wall: 74390.6, 0.00928742/step, 8.49025 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46709000 1888.5893 10336.0770 6908.8224 79.6688 -81331.2592 601.9366 0.0000 0.0000 24365.1748 -37150.9901 309.6358 -61516.1650 -36970.6279 310.5421 -449.5604 -439.0566 352130.2583 18.3911 19.3357 PRESSURE: 46709500 205.514 -340.527 -107.698 -340.527 496.372 158.809 -107.698 158.809 323.553 GPRESSURE: 46709500 224.354 -172.353 -80.753 -189.057 599.85 208.886 49.57 134.42 259.478 PRESSAVG: 46709500 -2.8393 -43.423 4.75491 -43.423 -36.2579 31.0326 4.75491 31.0326 -34.5347 GPRESSAVG: 46709500 -3.52062 -43.137 5.05954 -43.3944 -37.5379 31.4701 3.56717 31.9525 -33.3343 TIMING: 46709500 CPU: 74395.3, 0.0092662/step Wall: 74395.3, 0.0092662/step, 8.46956 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46709500 1914.8162 10508.6241 6802.7196 86.6601 -81735.0113 911.2411 0.0000 0.0000 24363.4787 -37147.4715 309.6143 -61510.9501 -36964.6060 309.9945 341.8133 361.2275 351016.0661 -24.5440 -24.7976 LDB: ============= START OF LOAD BALANCING ============== 74399.6 LDB: ============== END OF LOAD BALANCING =============== 74399.6 LDB: =============== DONE WITH MIGRATION ================ 74399.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74399.9 LDB: Largest compute 3084 load 0.046524 is 14.2% of average load 0.328519 LDB: Average compute 0.011200 is 3.4% of average load 0.328519 LDB: TIME 74399.9 LOAD: AVG 0.328519 MAX 0.354959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74399.9 LOAD: AVG 0.328519 MAX 0.354959 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74399.9 LOAD: AVG 0.328519 MAX 0.346176 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74400 LDB: =============== DONE WITH MIGRATION ================ 74400 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46710000 WRITING COORDINATES TO RESTART FILE AT STEP 46710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46710000 -47.5034 -70.0769 -311.686 -70.0769 294.188 182.905 -311.686 182.905 295.476 GPRESSURE: 46710000 61.9326 -66.7681 -194.509 -71.1302 212.256 276.071 -302.893 117.082 355.099 PRESSAVG: 46710000 -4.24028 -68.1308 -19.1683 -68.1308 -15.9048 7.13578 -19.1683 7.13578 -12.6972 GPRESSAVG: 46710000 -2.36812 -67.6944 -21.1754 -68.1169 -15.2322 9.05718 -18.2136 5.2414 -13.045 TIMING: 46710000 CPU: 74399.9, 0.00935173/step Wall: 74399.9, 0.00935173/step, 8.54644 hours remaining, 3926.589844 MB of memory 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 1920.7647 10339.9391 6840.0378 89.2430 -81422.2794 771.3969 0.0000 0.0000 24520.7509 -36940.1470 311.6129 -61460.8978 -36753.3833 309.6253 180.7203 209.7625 351450.7578 -10.9474 -10.2151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46710000 PRESSURE: 46710500 -251.221 -133.02 -485.078 -133.02 -239.702 47.7305 -485.078 47.7305 -156.205 GPRESSURE: 46710500 -123.234 -80.1542 -636.817 -9.46516 -216.384 111.679 -225.927 -172.84 -196.635 PRESSAVG: 46710500 1.96877 -18.6086 2.0223 -18.6086 -42.6802 -42.6489 2.0223 -42.6489 -25.7904 GPRESSAVG: 46710500 3.19298 -17.9167 0.914253 -20.0884 -42.2976 -44.1018 1.8346 -43.8799 -26.3547 TIMING: 46710500 CPU: 74404.5, 0.00921418/step Wall: 74404.5, 0.00921418/step, 8.41946 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46710500 1838.8772 10441.0148 6858.7804 87.8602 -81338.4100 603.9664 0.0000 0.0000 24192.6089 -37315.3021 307.4428 -61507.9110 -37145.2990 309.6425 -215.7092 -178.7510 351125.1206 -22.1673 -21.8198 PRESSURE: 46711000 -89.6917 -137.339 -127.332 -137.339 -4.69012 -167.928 -127.332 -167.928 83.4145 GPRESSURE: 46711000 -177.094 -15.966 -176.761 -263.029 108.532 -78.9521 -143.624 -132.36 98.5102 PRESSAVG: 46711000 24.6355 -18.1503 -36.8832 -18.1503 48.7245 -31.6677 -36.8832 -31.6677 16.9607 GPRESSAVG: 46711000 23.4617 -18.4167 -35.1182 -16.7195 50.1137 -32.0233 -37.6886 -30.0663 17.9577 TIMING: 46711000 CPU: 74409.2, 0.00928061/step Wall: 74409.2, 0.00928061/step, 8.47887 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46711000 1859.4968 10317.8571 6918.7008 79.4488 -81348.3729 628.9488 0.0000 0.0000 24309.1557 -37234.7650 308.9239 -61543.9207 -37056.0696 308.7469 -3.6558 9.9826 350421.2274 30.1069 30.5110 LDB: ============= START OF LOAD BALANCING ============== 74414.4 LDB: ============== END OF LOAD BALANCING =============== 74414.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74414.4 LDB: ============= START OF LOAD BALANCING ============== 74414.8 LDB: Largest compute 282 load 0.043059 is 13.1% of average load 0.328527 LDB: Average compute 0.011218 is 3.4% of average load 0.328527 LDB: TIME 74414.8 LOAD: AVG 0.328527 MAX 0.356568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74414.8 LOAD: AVG 0.328527 MAX 0.356568 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74414.8 LOAD: AVG 0.328527 MAX 0.346053 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74414.8 LDB: =============== DONE WITH MIGRATION ================ 74414.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46711500 450.683 377.67 104.811 377.67 -424.149 -87.0951 104.811 -87.0951 -823.351 GPRESSURE: 46711500 245.432 460.807 66.8762 204.575 -228.95 -174.479 -136.551 -37.6284 -805.258 PRESSAVG: 46711500 -11.7125 -32.4963 -30.6771 -32.4963 -3.13925 20.5615 -30.6771 20.5615 11.8362 GPRESSAVG: 46711500 -10.0842 -29.1302 -32.5915 -33.5417 -3.14273 22.0785 -30.0801 20.6511 11.588 TIMING: 46711500 CPU: 74413.8, 0.0093149/step Wall: 74413.8, 0.0093149/step, 8.5089 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46711500 1911.4284 10413.2198 6819.6495 85.7090 -81415.1789 596.7639 0.0000 0.0000 24343.8982 -37244.5100 309.3654 -61588.4082 -37068.8876 309.7759 -265.6057 -262.9251 350791.1055 -1.0052 -0.5463 PRESSURE: 46712000 48.4784 154.584 -168.82 154.584 173.383 233.523 -168.82 233.523 -205.428 GPRESSURE: 46712000 126.755 19.6767 -183.06 179.119 147.933 149.75 -207.375 295.323 -233.056 PRESSAVG: 46712000 -37.2869 9.39677 17.079 9.39677 1.43029 -28.4314 17.079 -28.4314 17.4111 GPRESSAVG: 46712000 -38.1173 9.1821 17.1079 10.8908 1.32796 -28.0423 17.2476 -28.7472 17.178 TIMING: 46712000 CPU: 74418.4, 0.0091995/step Wall: 74418.4, 0.0091995/step, 8.40221 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46712000 1873.4949 10327.3734 6862.2800 94.2883 -81338.0442 617.2304 0.0000 0.0000 24550.4053 -37012.9719 311.9897 -61563.3772 -36836.7422 309.8677 5.4776 13.8776 350873.0592 -6.1485 -6.5371 PRESSURE: 46712500 185.122 -105.8 -43.0125 -105.8 120.476 25.496 -43.0125 25.496 235.917 GPRESSURE: 46712500 195.784 -18.3888 -43.1736 -103.546 217.054 89.8058 -123.5 -60.9183 172.193 PRESSAVG: 46712500 -30.2302 -13.3129 27.2279 -13.3129 95.3727 12.7281 27.2279 12.7281 11.0027 GPRESSAVG: 46712500 -28.4969 -14.8042 28.4106 -13.8906 94.7597 11.4656 25.957 12.0749 11.0376 TIMING: 46712500 CPU: 74423.1, 0.00924525/step Wall: 74423.1, 0.00924525/step, 8.44271 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46712500 1932.7811 10408.7666 6878.2390 87.1560 -81261.8660 582.1011 0.0000 0.0000 24646.9574 -36725.8649 313.2167 -61372.8222 -36546.5196 311.4900 180.5051 195.0102 350819.9276 25.3817 25.7668 LDB: ============= START OF LOAD BALANCING ============== 74429.2 LDB: ============== END OF LOAD BALANCING =============== 74429.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74429.2 LDB: ============= START OF LOAD BALANCING ============== 74429.6 LDB: Largest compute 3084 load 0.043278 is 13.2% of average load 0.328853 LDB: Average compute 0.011222 is 3.4% of average load 0.328853 LDB: TIME 74429.6 LOAD: AVG 0.328853 MAX 0.353229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74429.6 LOAD: AVG 0.328853 MAX 0.353229 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74429.6 LOAD: AVG 0.328853 MAX 0.34655 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74429.6 LDB: =============== DONE WITH MIGRATION ================ 74429.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46713000 -408.737 -221.189 61.9192 -221.189 -144.543 175.404 61.9192 175.404 -350.195 GPRESSURE: 46713000 -403.976 -248.819 -11.7627 -226.582 -155.472 57.9629 106.101 218.607 -328.37 PRESSAVG: 46713000 7.39007 13.3631 20.728 13.3631 -3.29947 -2.03831 20.728 -2.03831 -13.5021 GPRESSAVG: 46713000 7.96541 15.0288 20.0111 12.5991 -3.3823 -1.43823 20.2956 -3.55448 -14.2463 TIMING: 46713000 CPU: 74427.7, 0.00925817/step Wall: 74427.7, 0.00925817/step, 8.45322 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46713000 1944.4042 10523.3471 6879.3624 84.3731 -81430.1427 394.6272 0.0000 0.0000 24414.9237 -37189.1049 310.2680 -61604.0286 -37007.0368 311.2081 -301.1582 -295.9392 350809.5573 -3.1372 -3.2211 PRESSURE: 46713500 -163.721 -208.214 69.1345 -208.214 -213.946 322.537 69.1345 322.537 -520.184 GPRESSURE: 46713500 -59.6391 -73.8843 -89.5692 -217.066 -216.449 267.748 193.102 178.901 -472.319 PRESSAVG: 46713500 30.7263 30.7842 69.9383 30.7842 30.3628 -57.2946 69.9383 -57.2946 -0.489666 GPRESSAVG: 46713500 31.6164 31.9475 69.5806 31.0691 32.2393 -60.1314 69.4464 -55.3311 -0.0547751 TIMING: 46713500 CPU: 74432.3, 0.00928889/step Wall: 74432.3, 0.00928889/step, 8.47998 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46713500 1930.7112 10313.9509 6862.7588 103.8629 -81052.4132 362.1883 0.0000 0.0000 24375.6084 -37103.3326 309.7684 -61478.9411 -36929.1517 310.1877 -299.2836 -249.4690 349652.4219 20.1998 21.2670 PRESSURE: 46714000 606.361 671.575 -35.9933 671.575 301.437 324.693 -35.9933 324.693 -118.772 GPRESSURE: 46714000 460.27 802.889 -59.3065 415.758 429.474 102.187 47.7436 244.513 8.10553 PRESSAVG: 46714000 -15.0123 1.95123 0.102021 1.95123 77.9307 36.4981 0.102021 36.4981 12.9442 GPRESSAVG: 46714000 -14.7625 1.44596 0.464441 0.774624 78.0665 37.26 -1.74722 36.0421 13.1023 TIMING: 46714000 CPU: 74437, 0.00929763/step Wall: 74437, 0.00929763/step, 8.48667 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46714000 1917.9878 10426.3142 6895.9414 96.3071 -81526.7904 758.1748 0.0000 0.0000 24365.1184 -37066.9467 309.6351 -61432.0651 -36898.7255 310.2307 263.0086 299.2833 349954.9496 25.2875 25.4688 PRESSURE: 46714500 -240.428 -259.823 240.566 -259.823 -185.563 -175.468 240.566 -175.468 -288.115 GPRESSURE: 46714500 -185.499 -60.1637 25.8604 -197.861 -109.127 -175.564 174.588 105.71 -374.662 PRESSAVG: 46714500 15.4414 -23.6521 35.6439 -23.6521 -70.5296 -52.137 35.6439 -52.137 -9.80006 GPRESSAVG: 46714500 14.9752 -25.6383 35.0998 -24.2265 -68.9899 -51.5225 37.4759 -48.8613 -9.69424 TIMING: 46714500 CPU: 74441.6, 0.00929346/step Wall: 74441.6, 0.00929346/step, 8.48157 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46714500 1874.5386 10442.2356 6879.2620 92.1035 -81543.8805 649.4727 0.0000 0.0000 24604.1935 -37002.0746 312.6733 -61606.2680 -36826.8389 309.7507 -238.0355 -223.0958 349243.0504 -21.6294 -21.2363 LDB: ============= START OF LOAD BALANCING ============== 74444.1 LDB: ============== END OF LOAD BALANCING =============== 74444.1 LDB: =============== DONE WITH MIGRATION ================ 74444.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74444.5 LDB: Largest compute 282 load 0.042246 is 12.8% of average load 0.329239 LDB: Average compute 0.011250 is 3.4% of average load 0.329239 LDB: TIME 74444.5 LOAD: AVG 0.329239 MAX 0.36592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74444.5 LOAD: AVG 0.329239 MAX 0.36592 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74444.5 LOAD: AVG 0.329239 MAX 0.347067 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74444.5 LDB: =============== DONE WITH MIGRATION ================ 74444.5 Info: useSync: 1 useProxySync: 0 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 404.681 -217.129 -4.42095 -217.129 -437.806 -167.893 -4.42095 -167.893 426.479 GPRESSURE: 46715000 351.844 -143.303 182.671 -274.874 -291.909 -169.459 -260.631 -262.908 468.173 PRESSAVG: 46715000 32.9845 -83.8395 43.1377 -83.8395 -56.8434 -19.1072 43.1377 -19.1072 3.79885 GPRESSAVG: 46715000 33.5359 -83.2681 43.7008 -83.8973 -58.8278 -18.7663 43.5083 -19.8772 4.8329 TIMING: 46715000 CPU: 74446.4, 0.00945089/step Wall: 74446.4, 0.00945089/step, 8.62394 hours remaining, 3926.589844 MB of memory 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 1891.7894 10447.7582 6929.2322 92.2942 -81335.7976 516.8295 0.0000 0.0000 24545.8471 -36912.0470 311.9318 -61457.8942 -36739.6956 311.4886 131.1178 176.0359 350305.6444 -6.6867 -6.8197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46715000 PRESSURE: 46715500 -347.56 68.4168 -159.006 68.4168 -747.711 -252.296 -159.006 -252.296 -375.47 GPRESSURE: 46715500 -442.549 15.5161 -165.161 13.9151 -618.379 -135.704 -115.915 -240.693 -354.536 PRESSAVG: 46715500 15.0785 -32.3737 39.3288 -32.3737 45.1961 -6.36564 39.3288 -6.36564 2.66668 GPRESSAVG: 46715500 16.5413 -32.7963 38.8057 -31.0487 45.7364 -9.07875 41.2131 -6.07298 1.56313 TIMING: 46715500 CPU: 74451, 0.00931523/step Wall: 74451, 0.00931523/step, 8.49885 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46715500 1971.4477 10501.6766 6941.1676 96.8570 -81547.0653 420.1471 0.0000 0.0000 24380.7478 -37235.0216 309.8337 -61615.7694 -37049.0481 311.0065 -490.2468 -471.8211 350455.4593 20.9804 21.2803 PRESSURE: 46716000 -126.446 -394.391 336.848 -394.391 443.382 -373.362 336.848 -373.362 -469.707 GPRESSURE: 46716000 12.9986 -205.31 412.495 -412.601 448.015 -292.196 114.133 -318.114 -503.773 PRESSAVG: 46716000 -14.2557 25.9013 22.6132 25.9013 -34.5854 36.1134 22.6132 36.1134 -17.5771 GPRESSAVG: 46716000 -15.1501 24.4156 24.2367 25.3226 -34.612 36.1312 22.1158 37.741 -17.3185 TIMING: 46716000 CPU: 74455.6, 0.0092505/step Wall: 74455.6, 0.0092505/step, 8.43852 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46716000 1908.5560 10325.7783 6921.9638 89.6253 -81359.3389 638.9110 0.0000 0.0000 24262.8992 -37211.6053 308.3361 -61474.5044 -37036.7498 309.3427 -50.9235 -14.2531 349875.8229 -22.1394 -22.3602 LDB: ============= START OF LOAD BALANCING ============== 74459 LDB: ============== END OF LOAD BALANCING =============== 74459 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74459 LDB: ============= START OF LOAD BALANCING ============== 74459.4 LDB: Largest compute 3083 load 0.046761 is 14.3% of average load 0.328065 LDB: Average compute 0.011220 is 3.4% of average load 0.328065 LDB: TIME 74459.4 LOAD: AVG 0.328065 MAX 0.351279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74459.4 LOAD: AVG 0.328065 MAX 0.351279 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74459.4 LOAD: AVG 0.328065 MAX 0.345736 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74459.4 LDB: =============== DONE WITH MIGRATION ================ 74459.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46716500 215.867 -375.014 98.6807 -375.014 100.878 174.652 98.6807 174.652 655.681 GPRESSURE: 46716500 332.791 -463.28 -35.9526 -357.161 133.798 134.893 189.97 58.4136 547.157 PRESSAVG: 46716500 -54.6784 -61.1543 6.9143 -61.1543 22.8326 64.9466 6.9143 64.9466 -10.6856 GPRESSAVG: 46716500 -54.8833 -62.1897 7.39424 -59.9761 21.769 64.9338 5.71078 64.4872 -12.1504 TIMING: 46716500 CPU: 74460.3, 0.0092156/step Wall: 74460.3, 0.0092156/step, 8.4054 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46716500 1853.9012 10446.0202 6856.1112 95.4121 -81365.1470 476.1624 0.0000 0.0000 24329.3753 -37308.1647 309.1809 -61637.5400 -37127.7093 310.5158 324.1418 337.9153 349463.0315 -14.1771 -15.0882 PRESSURE: 46717000 -271.394 -520.885 184.79 -520.885 259.118 -145.649 184.79 -145.649 380.155 GPRESSURE: 46717000 -221.985 -570.067 407.173 -279.51 263.426 -105.481 168.542 -131.075 397.519 PRESSAVG: 46717000 -22.6963 -0.225124 22.3083 -0.225124 27.7409 23.4018 22.3083 23.4018 -13.2734 GPRESSAVG: 46717000 -23.6043 1.13356 22.8753 -0.819948 27.671 22.5546 23.4382 25.3145 -12.6844 TIMING: 46717000 CPU: 74464.8, 0.0091608/step Wall: 74464.8, 0.0091608/step, 8.35414 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46717000 1914.1073 10472.5648 6861.9701 86.2397 -81839.3399 800.0919 0.0000 0.0000 24503.6366 -37200.7295 311.3954 -61704.3661 -37018.9927 310.5844 122.6264 146.3200 350231.9023 -2.7429 -2.8726 PRESSURE: 46717500 165.182 235.966 -16.0939 235.966 -139.384 81.9724 -16.0939 81.9724 268.124 GPRESSURE: 46717500 66.89 153.146 -190.574 207.445 -71.7395 36.17 13.2806 164.751 343.947 PRESSAVG: 46717500 -73.4609 -74.2212 13.0624 -74.2212 49.6848 37.8139 13.0624 37.8139 23.1559 GPRESSAVG: 46717500 -73.4569 -74.9921 14.8621 -73.2683 49.4583 38.2558 13.352 36.4146 23.9907 TIMING: 46717500 CPU: 74469.4, 0.00923183/step Wall: 74469.4, 0.00923183/step, 8.41764 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46717500 1905.4461 10369.6905 6855.9410 78.6570 -81697.0252 683.7116 0.0000 0.0000 24399.5593 -37404.0197 310.0728 -61803.5790 -37225.4261 309.9469 97.9739 113.0325 349596.0296 -0.2067 -0.0026 LDB: ============= START OF LOAD BALANCING ============== 74473.8 LDB: ============== END OF LOAD BALANCING =============== 74473.8 LDB: =============== DONE WITH MIGRATION ================ 74473.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74474.1 LDB: Largest compute 282 load 0.047718 is 14.5% of average load 0.328988 LDB: Average compute 0.011259 is 3.4% of average load 0.328988 LDB: TIME 74474.1 LOAD: AVG 0.328988 MAX 0.352263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74474.1 LOAD: AVG 0.328988 MAX 0.352263 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74474.1 LOAD: AVG 0.328988 MAX 0.346523 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74474.1 LDB: =============== DONE WITH MIGRATION ================ 74474.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46718000 -305.286 -134.843 -73.7672 -134.843 -351.909 -41.769 -73.7672 -41.769 -295.151 GPRESSURE: 46718000 -259.029 -42.537 22.1176 -77.6241 -356.091 16.5302 90.7972 -167.129 -231.161 PRESSAVG: 46718000 -46.1204 -63.049 -11.383 -63.049 54.865 14.8303 -11.383 14.8303 7.7329 GPRESSAVG: 46718000 -45.0721 -65.5059 -8.89161 -62.4847 55.4392 14.8452 -10.5459 15.4995 9.35132 TIMING: 46718000 CPU: 74474.1, 0.00924664/step Wall: 74474.1, 0.00924664/step, 8.42985 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46718000 1911.3367 10372.1709 6863.2235 82.3054 -81926.8036 785.8393 0.0000 0.0000 24299.0263 -37612.9015 308.7952 -61911.9278 -37441.5427 308.9960 -317.4485 -282.0936 349397.8995 5.4925 6.5728 PRESSURE: 46718500 -257.914 -63.4036 -63.7415 -63.4036 -532.468 -143.865 -63.7415 -143.865 -288.515 GPRESSURE: 46718500 -292.336 1.3577 32.4391 -111.392 -472.415 -75.4868 145.857 -266.086 -210.415 PRESSAVG: 46718500 -54.6777 -50.1501 6.17976 -50.1501 57.5765 -19.8563 6.17976 -19.8563 28.6712 GPRESSAVG: 46718500 -56.8073 -50.5416 7.57958 -48.7513 56.2663 -22.6446 8.24842 -20.1914 27.3167 TIMING: 46718500 CPU: 74478.7, 0.00925022/step Wall: 74478.7, 0.00925022/step, 8.43183 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46718500 1863.8672 10248.1408 6899.7626 90.5034 -81295.3430 511.1446 0.0000 0.0000 24396.7814 -37285.1431 310.0375 -61681.9244 -37105.4269 308.8055 -359.6322 -325.0555 350376.7671 10.5233 8.9252 PRESSURE: 46719000 699.226 -62.6472 136.012 -62.6472 471.616 237.18 136.012 237.18 803.078 GPRESSURE: 46719000 695.444 78.9816 85.7518 -153.097 618.894 169.758 124.181 275.436 768.021 PRESSAVG: 46719000 -35.8942 -23.975 -15.1927 -23.975 14.7788 3.86047 -15.1927 3.86047 15.2508 GPRESSAVG: 46719000 -34.8532 -22.9622 -17.3822 -25.3784 14.8184 3.6714 -14.1278 0.84719 16.5529 TIMING: 46719000 CPU: 74483.3, 0.00923059/step Wall: 74483.3, 0.00923059/step, 8.41266 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46719000 1867.3564 10365.7854 6860.5545 91.7226 -81631.3400 784.9039 0.0000 0.0000 24302.0288 -37358.9884 308.8333 -61661.0172 -37190.0049 309.2728 657.9732 694.1196 348995.3922 -1.9549 -1.1606 LDB: ============= START OF LOAD BALANCING ============== 74488.6 LDB: ============== END OF LOAD BALANCING =============== 74488.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74488.6 LDB: ============= START OF LOAD BALANCING ============== 74488.9 LDB: Largest compute 1040 load 0.043703 is 13.3% of average load 0.328638 LDB: Average compute 0.011245 is 3.4% of average load 0.328638 LDB: TIME 74488.9 LOAD: AVG 0.328638 MAX 0.351857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74488.9 LOAD: AVG 0.328638 MAX 0.351857 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74488.9 LOAD: AVG 0.328638 MAX 0.346511 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74488.9 LDB: =============== DONE WITH MIGRATION ================ 74488.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46719500 350.683 212.256 149.603 212.256 97.0561 -162.559 149.603 -162.559 -31.0593 GPRESSURE: 46719500 420.028 120.179 160.172 -0.989288 121.242 -66.8642 32.06 -152.373 -22.2611 PRESSAVG: 46719500 -11.0825 7.54922 33.2892 7.54922 25.6799 -9.58666 33.2892 -9.58666 -19.6303 GPRESSAVG: 46719500 -11.6981 5.21353 32.3851 6.31846 25.8663 -9.28443 34.5412 -9.0295 -19.0308 TIMING: 46719500 CPU: 74488, 0.00929096/step Wall: 74488, 0.00929096/step, 8.46638 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46719500 1901.1838 10341.2545 6885.8472 80.3152 -81664.6150 661.7923 0.0000 0.0000 24390.4647 -37403.7574 309.9572 -61794.2221 -37224.9871 309.3834 138.8931 173.0029 347474.6036 -1.6776 -1.6209 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 -81.9213 84.983 -82.2412 84.983 -185.351 -83.3899 -82.2412 -83.3899 347.853 GPRESSURE: 46720000 103.493 193.766 -90.319 139.565 -215.317 -11.4728 11.9166 -137.631 283.837 PRESSAVG: 46720000 26.3981 -11.5399 -37.5636 -11.5399 -20.2445 2.63101 -37.5636 2.63101 -7.31174 GPRESSAVG: 46720000 26.4557 -10.343 -36.828 -10.8248 -19.2473 3.81345 -36.5921 0.841228 -7.58098 TIMING: 46720000 CPU: 74492.6, 0.0093076/step Wall: 74492.6, 0.0093076/step, 8.48025 hours remaining, 3926.589844 MB of memory 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 1882.3034 10467.3589 6857.6278 94.5171 -81386.0444 648.5397 0.0000 0.0000 24412.9501 -37022.7473 310.2429 -61435.6974 -36837.1011 310.2820 26.8602 57.3374 348653.5353 -0.3860 -0.1242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46720000 PRESSURE: 46720500 346.164 -194.807 69.1745 -194.807 -61.5963 -48.7034 69.1745 -48.7034 30.1363 GPRESSURE: 46720500 239.095 -364.504 26.237 -174.457 23.7016 -130.687 45.2336 -152.658 150.023 PRESSAVG: 46720500 -6.58454 -32.7317 71.2512 -32.7317 -23.9541 -36.1676 71.2512 -36.1676 7.87495 GPRESSAVG: 46720500 -7.66849 -34.8717 72.2935 -32.9806 -23.1179 -36.8616 70.2571 -33.5691 8.11734 TIMING: 46720500 CPU: 74497.2, 0.00924411/step Wall: 74497.2, 0.00924412/step, 8.42113 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46720500 1917.2995 10334.2925 6870.0949 98.6111 -81439.8372 656.2943 0.0000 0.0000 24568.2345 -36995.0105 312.2163 -61563.2450 -36826.4227 311.0740 104.9013 137.6067 349232.6548 -7.5546 -7.5564 LDB: ============= START OF LOAD BALANCING ============== 74503.4 LDB: ============== END OF LOAD BALANCING =============== 74503.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74503.4 LDB: ============= START OF LOAD BALANCING ============== 74503.8 LDB: Largest compute 3084 load 0.043217 is 13.1% of average load 0.329853 LDB: Average compute 0.011275 is 3.4% of average load 0.329853 LDB: TIME 74503.8 LOAD: AVG 0.329853 MAX 0.357526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74503.8 LOAD: AVG 0.329853 MAX 0.357526 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74503.8 LOAD: AVG 0.329853 MAX 0.347495 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74503.8 LDB: =============== DONE WITH MIGRATION ================ 74503.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46721000 579.29 -275.385 -165.44 -275.385 -90.2244 -85.0201 -165.44 -85.0201 -174.528 GPRESSURE: 46721000 481.793 -271.803 -295.12 -305.487 28.7437 74.69 -66.8195 86.8069 -118.605 PRESSAVG: 46721000 -7.03623 -40.0813 -7.51976 -40.0813 37.5823 -58.4269 -7.51976 -58.4269 -3.37542 GPRESSAVG: 46721000 -7.11113 -42.2972 -6.59432 -39.5481 36.4014 -58.6567 -7.65529 -58.1664 -3.28264 TIMING: 46721000 CPU: 74501.9, 0.0092888/step Wall: 74501.9, 0.0092888/step, 8.46055 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46721000 1899.9687 10297.4896 6932.8754 87.7776 -81477.7329 458.7621 0.0000 0.0000 24579.1969 -37221.6625 312.3556 -61800.8595 -37039.9724 309.8558 104.8458 130.6438 348990.7432 9.0569 8.6692 PRESSURE: 46721500 480.152 -253.005 20.8851 -253.005 12.2501 68.224 20.8851 68.224 228.859 GPRESSURE: 46721500 353.031 -124.651 11.0354 -175.167 208.136 108.821 249.862 -110.195 178.107 PRESSAVG: 46721500 52.5085 -25.452 12.9601 -25.452 -11.0393 2.428 12.9601 2.428 -24.4261 GPRESSAVG: 46721500 51.1383 -23.5297 10.5317 -24.9309 -11.4524 1.75281 12.8474 1.0164 -24.3977 TIMING: 46721500 CPU: 74506.5, 0.00921557/step Wall: 74506.5, 0.00921557/step, 8.39257 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46721500 1860.0036 10351.8712 6925.1893 103.5042 -81305.6373 551.6573 0.0000 0.0000 24554.7646 -36958.6472 312.0451 -61513.4118 -36776.6482 310.5807 240.4203 246.4248 351680.2838 5.6811 5.0961 PRESSURE: 46722000 23.4834 -20.6779 238.699 -20.6779 -453.383 -77.5084 238.699 -77.5084 124.569 GPRESSURE: 46722000 -28.5865 -51.7881 245.416 -13.38 -444.553 -48.159 263.764 -139.582 208.14 PRESSAVG: 46722000 -13.102 20.2673 -11.1396 20.2673 -31.9704 -5.98539 -11.1396 -5.98539 2.4812 GPRESSAVG: 46722000 -14.8157 17.0628 -11.6403 17.3145 -31.613 -5.85952 -12.5414 -7.23554 2.60514 TIMING: 46722000 CPU: 74511.1, 0.00916182/step Wall: 74511.1, 0.00916182/step, 8.34235 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46722000 1949.5752 10392.4548 6911.4048 94.5472 -81526.2650 673.1215 0.0000 0.0000 24473.5378 -37031.6237 311.0129 -61505.1615 -36848.4889 310.5536 -101.7770 -88.3334 352114.8739 -14.1971 -14.6078 PRESSURE: 46722500 -61.1836 -369.757 289.529 -369.757 -97.71 -90.0508 289.529 -90.0508 58.121 GPRESSURE: 46722500 131.05 -475.697 345.262 -324.921 -136.118 39.238 265.665 -167.07 -51.8432 PRESSAVG: 46722500 -22.348 -21.3181 -52.5804 -21.3181 20.2995 -10.0502 -52.5804 -10.0502 -18.2733 GPRESSAVG: 46722500 -21.3263 -20.301 -50.7561 -21.6037 20.8349 -12.7753 -54.5232 -7.90855 -19.775 TIMING: 46722500 CPU: 74515.7, 0.00920238/step Wall: 74515.7, 0.00920238/step, 8.378 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46722500 1939.6855 10429.5587 6924.2352 99.1597 -81600.5399 617.0769 0.0000 0.0000 24343.9138 -37246.9102 309.3656 -61590.8240 -37076.7566 309.6284 -33.5908 -18.9706 349425.1572 -6.7739 -6.7555 LDB: ============= START OF LOAD BALANCING ============== 74518.1 LDB: ============== END OF LOAD BALANCING =============== 74518.1 LDB: =============== DONE WITH MIGRATION ================ 74518.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74518.5 LDB: Largest compute 216 load 0.044142 is 13.4% of average load 0.330262 LDB: Average compute 0.011255 is 3.4% of average load 0.330262 LDB: TIME 74518.5 LOAD: AVG 0.330262 MAX 0.361482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74518.5 LOAD: AVG 0.330262 MAX 0.361482 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74518.5 LOAD: AVG 0.330262 MAX 0.348037 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74518.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74518.5 PRESSURE: 46723000 353.169 -373.963 200.44 -373.963 5.92755 -78.4279 200.44 -78.4279 67.2056 GPRESSURE: 46723000 404.428 -534.149 13.4965 -175.554 72.8985 -67.2255 168.675 -54.9173 -3.05915 PRESSAVG: 46723000 -50.0333 -74.2479 -21.3647 -74.2479 29.5015 29.3049 -21.3647 29.3049 5.8193 GPRESSAVG: 46723000 -50.1258 -73.4545 -23.3081 -73.0563 28.464 30.6247 -22.2059 30.3609 7.21911 TIMING: 46723000 CPU: 74520.3, 0.0093088/step Wall: 74520.3, 0.0093088/step, 8.4736 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46723000 1871.1112 10292.5632 6893.7719 84.2125 -81365.8687 602.9625 0.0000 0.0000 24381.2595 -37239.9880 309.8402 -61621.2474 -37064.1635 309.3169 142.1007 158.0891 350078.6121 -4.9042 -4.8142 PRESSURE: 46723500 501.443 -194.964 93.5996 -194.964 634.005 219.279 93.5996 219.279 283.076 GPRESSURE: 46723500 592.888 -303.387 178.556 -366.837 572.168 354.889 24.8931 144.573 317.576 PRESSAVG: 46723500 -3.10907 -42.0057 -17.6861 -42.0057 41.4623 -18.54 -17.6861 -18.54 -31.4114 GPRESSAVG: 46723500 -1.24709 -42.425 -17.1149 -41.6702 41.0725 -19.4189 -16.1833 -19.6079 -31.5477 TIMING: 46723500 CPU: 74524.9, 0.00923057/step Wall: 74524.9, 0.00923056/step, 8.4011 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46723500 1848.1958 10474.3313 6901.8189 82.5827 -81488.7644 740.2286 0.0000 0.0000 24233.3789 -37208.2282 307.9609 -61441.6071 -37030.0666 309.2639 472.8413 494.2104 350034.7139 2.3139 2.7592 PRESSURE: 46724000 61.8175 139.574 -103.193 139.574 -232.04 5.80876 -103.193 5.80876 244.519 GPRESSURE: 46724000 -13.0705 -196.217 -110.046 44.5602 -174.353 -0.268959 -44.0961 -90.2686 306.051 PRESSAVG: 46724000 -16.6885 -26.3986 31.9982 -26.3986 9.48862 -8.84893 31.9982 -8.84893 27.0641 GPRESSAVG: 46724000 -16.2526 -23.0645 31.5143 -26.6307 10.6678 -8.88308 31.4483 -8.02331 24.9309 TIMING: 46724000 CPU: 74529.5, 0.0092107/step Wall: 74529.5, 0.00921071/step, 8.38174 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46724000 1895.1437 10419.4356 6899.9271 89.4811 -81636.9060 641.9841 0.0000 0.0000 24573.6650 -37117.2694 312.2853 -61690.9344 -36949.2152 309.5371 24.7654 39.5423 349951.0604 6.6214 6.4487 LDB: ============= START OF LOAD BALANCING ============== 74532.9 LDB: ============== END OF LOAD BALANCING =============== 74532.9 LDB: =============== DONE WITH MIGRATION ================ 74532.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74533.3 LDB: Largest compute 3084 load 0.041116 is 12.5% of average load 0.328111 LDB: Average compute 0.011188 is 3.4% of average load 0.328111 LDB: TIME 74533.3 LOAD: AVG 0.328111 MAX 0.348918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74533.3 LOAD: AVG 0.328111 MAX 0.348918 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74533.3 LOAD: AVG 0.328111 MAX 0.345929 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74533.3 LDB: =============== DONE WITH MIGRATION ================ 74533.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46724500 -164.401 53.2361 257.187 53.2361 291.24 102.314 257.187 102.314 272.638 GPRESSURE: 46724500 -64.255 146.263 195.671 102.103 365.816 113.317 170.445 118.415 225.453 PRESSAVG: 46724500 -60.136 -18.8809 -40.3055 -18.8809 96.5 -5.29399 -40.3055 -5.29399 -26.1587 GPRESSAVG: 46724500 -60.2284 -18.5804 -39.756 -14.2286 98.7489 -6.17676 -38.4986 -2.88928 -25.093 TIMING: 46724500 CPU: 74534.2, 0.00924878/step Wall: 74534.2, 0.00924878/step, 8.41511 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46724500 1887.4572 10393.2775 6898.8829 98.1136 -81360.2538 599.7517 0.0000 0.0000 24218.1902 -37264.5807 307.7679 -61482.7708 -37094.7363 308.9023 133.1586 175.6715 349333.2196 3.4018 4.4758 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 -167.015 33.8104 -216.736 33.8104 241.816 -77.9961 -216.736 -77.9961 -206.898 GPRESSURE: 46725000 -140.107 -65.4145 -237.171 76.5039 217.382 -104.729 -251.117 -43.0799 -147.499 PRESSAVG: 46725000 -48.8403 -17.2622 -8.75828 -17.2622 80.4842 -60.599 -8.75828 -60.599 -5.12213 GPRESSAVG: 46725000 -47.1722 -15.5934 -8.73551 -18.2685 80.7455 -61.5047 -10.3651 -62.2024 -5.63214 TIMING: 46725000 CPU: 74538.8, 0.00928131/step Wall: 74538.8, 0.00928131/step, 8.44342 hours remaining, 3926.589844 MB of memory 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 1904.0105 10376.0245 6912.8012 99.3656 -81248.9232 620.1887 0.0000 0.0000 24378.6271 -36957.9058 309.8068 -61336.5328 -36774.3293 309.8167 -44.0326 -23.4079 351223.1848 8.8406 9.3137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46725000 PRESSURE: 46725500 -89.32 -36.9419 -83.2048 -36.9419 71.9619 -92.6768 -83.2048 -92.6768 -237.209 GPRESSURE: 46725500 13.4231 91.3347 59.0953 -188.918 164.457 -217.467 -176.55 -118.749 -346.733 PRESSAVG: 46725500 39.7258 -31.547 -5.37669 -31.547 -0.731629 49.7494 -5.37669 49.7494 -16.2974 GPRESSAVG: 46725500 40.7622 -33.1412 -5.29684 -32.424 -0.399192 48.7415 -3.54753 50.7812 -15.505 TIMING: 46725500 CPU: 74543.4, 0.00922192/step Wall: 74543.4, 0.00922192/step, 8.38811 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46725500 1915.7088 10287.0076 6925.1549 79.0479 -81359.8595 526.4367 0.0000 0.0000 24628.5181 -36997.9856 312.9824 -61626.5036 -36820.4481 310.7411 -84.8557 -56.2844 350126.2133 7.5656 8.2860 LDB: ============= START OF LOAD BALANCING ============== 74547.7 LDB: ============== END OF LOAD BALANCING =============== 74547.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74547.7 LDB: ============= START OF LOAD BALANCING ============== 74548.1 LDB: Largest compute 798 load 0.042404 is 12.9% of average load 0.327457 LDB: Average compute 0.011204 is 3.4% of average load 0.327457 LDB: TIME 74548.1 LOAD: AVG 0.327457 MAX 0.355417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74548.1 LOAD: AVG 0.327457 MAX 0.355417 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74548.1 LOAD: AVG 0.327457 MAX 0.344718 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74548.1 LDB: =============== DONE WITH MIGRATION ================ 74548.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46726000 -399.897 -74.8224 132.224 -74.8224 -218.495 93.1245 132.224 93.1245 -5.99859 GPRESSURE: 46726000 -391.982 -65.1094 120.181 -27.5787 -191.945 138.198 76.9697 9.01233 -19.3601 PRESSAVG: 46726000 -28.1089 3.14833 30.547 3.14833 47.7392 -26.1331 30.547 -26.1331 -4.03625 GPRESSAVG: 46726000 -28.1079 4.829 32.3984 3.26276 47.0674 -27.5553 29.9882 -27.1571 -5.15621 TIMING: 46726000 CPU: 74548, 0.00924113/step Wall: 74548, 0.00924113/step, 8.4043 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46726000 1906.8189 10298.1494 6881.6453 93.6103 -81243.9934 546.9446 0.0000 0.0000 24360.2805 -37156.5442 309.5736 -61516.8248 -36978.7893 309.4712 -208.1303 -201.0956 350792.6995 5.1980 4.6011 PRESSURE: 46726500 64.838 48.8491 -145.219 48.8491 295.354 323.359 -145.219 323.359 153.299 GPRESSURE: 46726500 84.654 57.9937 -74.9852 185.148 314.395 194.933 -139.778 364.577 202.123 PRESSAVG: 46726500 -44.3735 -28.5552 14.0524 -28.5552 64.5647 -38.6633 14.0524 -38.6633 -27.0919 GPRESSAVG: 46726500 -42.0914 -28.7034 13.3979 -28.3719 64.2158 -39.8286 15.9154 -39.291 -25.9891 TIMING: 46726500 CPU: 74552.7, 0.00928725/step Wall: 74552.7, 0.00928725/step, 8.44495 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46726500 1896.2822 10399.9092 6960.1846 100.9743 -81389.4256 609.1489 0.0000 0.0000 24326.9023 -37096.0242 309.1494 -61422.9265 -36914.5022 309.8174 171.1638 200.3907 350468.9198 -2.3002 -1.2883 PRESSURE: 46727000 214.529 -248.408 -469.334 -248.408 387.878 -182.753 -469.334 -182.753 587.057 GPRESSURE: 46727000 266.298 -145.443 -550.081 -157.604 511.697 -245.474 -483.008 -123.426 493.823 PRESSAVG: 46727000 -22.7804 -34.3713 -35.7832 -34.3713 -17.0355 -6.78623 -35.7832 -6.78623 11.114 GPRESSAVG: 46727000 -24.0148 -33.8472 -36.697 -35.7372 -16.2011 -5.4044 -35.264 -6.7661 9.21562 TIMING: 46727000 CPU: 74557.3, 0.00932316/step Wall: 74557.3, 0.00932316/step, 8.47631 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46727000 1885.1581 10355.7713 6907.6782 94.9037 -81578.6907 905.7642 0.0000 0.0000 24348.4431 -37080.9722 309.4232 -61429.4152 -36911.2015 310.0898 396.4880 423.9393 350553.0501 -9.5673 -10.3334 LDB: ============= START OF LOAD BALANCING ============== 74562.6 LDB: ============== END OF LOAD BALANCING =============== 74562.6 LDB: =============== DONE WITH MIGRATION ================ 74562.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74563 LDB: Largest compute 216 load 0.043926 is 13.4% of average load 0.328694 LDB: Average compute 0.011229 is 3.4% of average load 0.328694 LDB: TIME 74563 LOAD: AVG 0.328694 MAX 0.358738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74563 LOAD: AVG 0.328694 MAX 0.358738 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74563 LOAD: AVG 0.328694 MAX 0.346542 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74563 LDB: =============== DONE WITH MIGRATION ================ 74563 Info: useSync: 1 useProxySync: 0 PRESSURE: 46727500 -177.554 280.885 61.3834 280.885 -491.848 -244.199 61.3834 -244.199 -442.581 GPRESSURE: 46727500 -128.507 194.128 -26.7298 337.484 -448.342 -205.163 98.2128 -290.501 -481.187 PRESSAVG: 46727500 -18.0677 50.6887 25.3469 50.6887 62.3542 -22.9504 25.3469 -22.9504 14.3267 GPRESSAVG: 46727500 -18.575 50.0452 25.3577 51.9757 62.7752 -21.9524 24.9811 -26.0494 15.4088 TIMING: 46727500 CPU: 74562, 0.00935988/step Wall: 74562, 0.00935988/step, 8.50839 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46727500 1938.5147 10451.7492 6919.4250 103.4113 -81193.8226 509.0446 0.0000 0.0000 24517.1531 -36754.5248 311.5672 -61271.6779 -36573.0936 310.3733 -370.6611 -352.6786 350629.0899 19.5377 19.8697 PRESSURE: 46728000 -293.677 -128.6 -210.069 -128.6 -659.285 -436.207 -210.069 -436.207 148.779 GPRESSURE: 46728000 -305.05 -25.4836 -121.19 -259.187 -590.441 -455.52 -290.011 -355.29 194.259 PRESSAVG: 46728000 11.7602 -37.1215 -32.93 -37.1215 -47.986 29.1698 -32.93 29.1698 -5.54892 GPRESSAVG: 46728000 12.2808 -35.975 -34.281 -37.842 -48.1029 27.6756 -33.963 29.8425 -5.79295 TIMING: 46728000 CPU: 74566.6, 0.00920558/step Wall: 74566.6, 0.00920557/step, 8.36684 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46728000 1892.6068 10506.8827 6900.4344 92.5917 -81088.5006 572.6240 0.0000 0.0000 24410.8874 -36712.4736 310.2167 -61123.3611 -36528.8290 311.6675 -268.0607 -233.7440 350966.1435 -13.9249 -13.8717 PRESSURE: 46728500 -124.499 132.735 -238.525 132.735 99.0934 -1.00418 -238.525 -1.00418 -378.474 GPRESSURE: 46728500 -26.3783 118.87 -240.564 185.419 174.516 100.299 -159.654 28.5896 -382.037 PRESSAVG: 46728500 -0.930682 -46.3212 10.567 -46.3212 -5.99628 15.5394 10.567 15.5394 -13.1105 GPRESSAVG: 46728500 -1.58626 -47.8359 10.7943 -45.5058 -6.75112 13.9257 9.84028 14.0289 -12.8294 TIMING: 46728500 CPU: 74571.2, 0.00924111/step Wall: 74571.2, 0.00924111/step, 8.39786 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46728500 1950.2335 10431.1578 6950.9258 98.3524 -81142.8973 510.1369 0.0000 0.0000 24383.0460 -36819.0447 309.8629 -61202.0907 -36644.6793 310.4594 -134.6266 -77.9666 351989.0221 -6.6792 -7.0556 LDB: ============= START OF LOAD BALANCING ============== 74577.4 LDB: ============== END OF LOAD BALANCING =============== 74577.4 LDB: =============== DONE WITH MIGRATION ================ 74577.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74577.8 LDB: Largest compute 3084 load 0.042062 is 12.8% of average load 0.328180 LDB: Average compute 0.011176 is 3.4% of average load 0.328180 LDB: TIME 74577.8 LOAD: AVG 0.32818 MAX 0.354983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74577.8 LOAD: AVG 0.32818 MAX 0.354983 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74577.8 LOAD: AVG 0.32818 MAX 0.345052 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74577.8 LDB: =============== DONE WITH MIGRATION ================ 74577.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46729000 243.658 232.294 31.1485 232.294 236.905 335.517 31.1485 335.517 259.153 GPRESSURE: 46729000 344.403 269.59 23.4905 195.213 330.637 341.655 260.396 175.297 211.255 PRESSAVG: 46729000 -6.9501 -14.6793 -38.3911 -14.6793 -20.5938 -1.58806 -38.3911 -1.58806 3.81005 GPRESSAVG: 46729000 -8.48322 -16.3071 -41.1713 -16.1011 -21.6096 -1.77064 -37.9282 -1.8693 5.02525 TIMING: 46729000 CPU: 74575.9, 0.0092946/step Wall: 74575.9, 0.0092946/step, 8.44518 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46729000 1893.8497 10450.6688 6931.5718 82.8816 -81814.5054 846.5070 0.0000 0.0000 24520.4876 -37088.5389 311.6095 -61609.0265 -36918.6429 311.1962 246.5722 295.4316 349853.8483 -7.9113 -8.3559 PRESSURE: 46729500 -350.077 175.283 22.6879 175.283 102.989 -122.843 22.6879 -122.843 331.34 GPRESSURE: 46729500 -177.532 15.3486 241.834 269.466 136.372 -240.212 42.2242 19.9008 95.8035 PRESSAVG: 46729500 -24.2494 -69.8961 -4.52459 -69.8961 -0.333859 47.9941 -4.52459 47.9941 -7.67164 GPRESSAVG: 46729500 -25.1849 -70.9645 -2.56598 -71.9603 -0.210051 50.1231 -4.5609 46.8455 -6.79062 TIMING: 46729500 CPU: 74580.5, 0.00917716/step Wall: 74580.5, 0.00917716/step, 8.33719 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46729500 1871.0268 10455.8500 6936.0541 78.3254 -81251.2070 644.1583 0.0000 0.0000 24464.2194 -36801.5730 310.8945 -61265.7924 -36622.8416 311.2336 28.0840 18.2144 351456.6896 -10.7516 -10.7285 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 167.04 -172.535 -40.7603 -172.535 -188.124 -304.012 -40.7603 -304.012 407.323 GPRESSURE: 46730000 123.176 -166.498 -49.5486 33.645 -65.7919 -215.528 -154.117 -407.636 427.943 PRESSAVG: 46730000 -84.5108 -47.6286 9.38318 -47.6286 87.3566 -29.4607 9.38318 -29.4607 -21.4604 GPRESSAVG: 46730000 -85.3977 -48.8393 9.98107 -47.0426 87.5018 -28.9682 9.6612 -32.1289 -20.9588 TIMING: 46730000 CPU: 74585.1, 0.00923216/step Wall: 74585.1, 0.00923216/step, 8.38588 hours remaining, 3926.589844 MB of memory 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 1860.2145 10390.6683 6986.2714 83.8794 -81345.7908 654.6500 0.0000 0.0000 24561.2803 -36808.8269 312.1279 -61370.1072 -36619.3040 312.1906 128.7465 161.7756 349861.1148 -6.2048 -6.2849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46730000 PRESSURE: 46730500 43.8393 -160.636 13.783 -160.636 -44.3145 -257.934 13.783 -257.934 -584.763 GPRESSURE: 46730500 81.1312 -243.154 76.1085 -156.742 -154.229 -111.69 -74.0278 -288.483 -460.915 PRESSAVG: 46730500 -70.2491 -44.8161 -16.9507 -44.8161 69.463 -57.3773 -16.9507 -57.3773 -9.58718 GPRESSAVG: 46730500 -70.7789 -44.5187 -16.5768 -44.8585 69.761 -59.0144 -16.7262 -55.3526 -8.99422 TIMING: 46730500 CPU: 74589.7, 0.00922748/step Wall: 74589.7, 0.00922747/step, 8.38034 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46730500 1886.7905 10529.3662 6966.9706 94.6016 -81622.2128 590.2721 0.0000 0.0000 24351.5649 -37202.6468 309.4629 -61554.2117 -37031.2289 310.7371 -195.0793 -178.0044 350364.4666 -3.4578 -3.3374 LDB: ============= START OF LOAD BALANCING ============== 74592.2 LDB: ============== END OF LOAD BALANCING =============== 74592.2 LDB: =============== DONE WITH MIGRATION ================ 74592.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74592.5 LDB: Largest compute 3084 load 0.042406 is 12.8% of average load 0.330238 LDB: Average compute 0.011254 is 3.4% of average load 0.330238 LDB: TIME 74592.6 LOAD: AVG 0.330238 MAX 0.352337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74592.6 LOAD: AVG 0.330238 MAX 0.352337 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74592.6 LOAD: AVG 0.330238 MAX 0.347969 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74592.6 LDB: =============== DONE WITH MIGRATION ================ 74592.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46731000 130.777 155.371 230.754 155.371 -195.679 -180.949 230.754 -180.949 37.5464 GPRESSURE: 46731000 224.478 23.8618 127.338 200.731 -220.364 -189.698 167.81 -272.608 7.63485 PRESSAVG: 46731000 -5.88647 46.3604 50.6066 46.3604 -74.1873 10.5622 50.6066 10.5622 5.54604 GPRESSAVG: 46731000 -5.55438 43.1261 49.9847 45.7527 -73.6732 9.50606 50.9174 10.1996 4.96116 TIMING: 46731000 CPU: 74594.3, 0.00922963/step Wall: 74594.3, 0.00922963/step, 8.38101 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46731000 1925.8365 10454.4797 6929.2985 99.5750 -81595.1869 721.7131 0.0000 0.0000 24407.6352 -37056.6489 310.1754 -61464.2841 -36879.7855 310.2888 -9.1184 3.9164 348868.0298 -24.8426 -24.7555 PRESSURE: 46731500 82.761 -309.348 129.198 -309.348 368.714 197.554 129.198 197.554 -123.049 GPRESSURE: 46731500 70.8492 -76.0455 104.747 -278.267 318.614 47.8116 169.784 138.642 6.51481 PRESSAVG: 46731500 8.8783 -21.1502 15.6672 -21.1502 9.77828 9.70174 15.6672 9.70174 5.95299 GPRESSAVG: 46731500 9.20564 -18.9317 17.2868 -19.9424 8.91543 9.52779 14.1959 10.9283 5.97281 TIMING: 46731500 CPU: 74599, 0.00927145/step Wall: 74599, 0.00927145/step, 8.41771 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46731500 1888.9329 10392.1258 6929.6849 90.5928 -81532.2133 708.9987 0.0000 0.0000 24503.6149 -37018.2632 311.3951 -61521.8781 -36833.8635 310.4364 109.4754 131.9926 350000.1655 8.2032 8.0313 PRESSURE: 46732000 159.774 459.602 -194.34 459.602 1024.97 -106.732 -194.34 -106.732 84.2234 GPRESSURE: 46732000 296.867 492.549 -18.7024 474.79 903.698 -166.627 -73.4627 -61.6848 102.425 PRESSAVG: 46732000 -18.8581 -43.8574 -15.1178 -43.8574 6.31832 45.6333 -15.1178 45.6333 -16.7012 GPRESSAVG: 46732000 -18.61 -45.1143 -15.0617 -44.1054 7.1161 46.3438 -15.6221 44.9256 -16.176 TIMING: 46732000 CPU: 74603.6, 0.00927433/step Wall: 74603.6, 0.00927433/step, 8.41903 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46732000 1908.4050 10422.5867 6906.1093 80.4718 -81540.2692 686.0361 0.0000 0.0000 24367.0648 -37169.5955 309.6598 -61536.6603 -36998.4358 309.7997 422.9879 434.3298 349398.6671 -9.7470 -9.2233 LDB: ============= START OF LOAD BALANCING ============== 74607 LDB: ============== END OF LOAD BALANCING =============== 74607 LDB: =============== DONE WITH MIGRATION ================ 74607 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74607.4 LDB: Largest compute 3084 load 0.044269 is 13.4% of average load 0.330061 LDB: Average compute 0.011262 is 3.4% of average load 0.330061 LDB: TIME 74607.4 LOAD: AVG 0.330061 MAX 0.352282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74607.4 LOAD: AVG 0.330061 MAX 0.352282 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74607.4 LOAD: AVG 0.330061 MAX 0.347805 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74607.4 LDB: =============== DONE WITH MIGRATION ================ 74607.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46732500 75.9328 -357.962 31.2099 -357.962 -127.206 -449.31 31.2099 -449.31 -624.21 GPRESSURE: 46732500 195.421 -209.32 148.242 -335.178 -211.368 -413.251 158.31 -318.764 -589.25 PRESSAVG: 46732500 6.72245 -66.8295 10.5745 -66.8295 1.0811 -2.81123 10.5745 -2.81123 12.3336 GPRESSAVG: 46732500 8.57654 -66.8908 12.6744 -66.3478 1.29658 -3.10918 12.3168 -2.78255 12.8661 TIMING: 46732500 CPU: 74608.3, 0.00930465/step Wall: 74608.3, 0.00930465/step, 8.44526 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46732500 1934.5219 10481.8394 6854.9238 93.8977 -81429.6917 566.6573 0.0000 0.0000 24548.0707 -36949.7808 311.9601 -61497.8515 -36774.7661 309.4682 -225.1613 -201.7324 350173.5986 6.7124 7.5797 PRESSURE: 46733000 -115.185 50.2264 145.233 50.2264 251.837 -343.711 145.233 -343.711 -483.597 GPRESSURE: 46733000 -65.8356 -21.4071 152.858 -69.8925 284.754 -351.457 324.892 -215.862 -508.738 PRESSAVG: 46733000 -51.2274 -87.2758 35.1272 -87.2758 -24.7721 17.6476 35.1272 17.6476 -15.6045 GPRESSAVG: 46733000 -54.9486 -85.8283 35.6065 -86.4305 -23.9543 18.1554 37.3677 18.9868 -14.9214 TIMING: 46733000 CPU: 74612.8, 0.00916914/step Wall: 74612.8, 0.00916914/step, 8.32099 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46733000 1972.0582 10642.1748 6878.8501 101.4560 -81481.4124 746.9472 0.0000 0.0000 24353.2767 -36786.6495 309.4846 -61139.9262 -36609.9483 310.8649 -115.6484 -96.6066 350808.1684 -30.5347 -31.2748 PRESSURE: 46733500 -438.607 -83.1373 436.112 -83.1373 142.5 112.467 436.112 112.467 631.553 GPRESSURE: 46733500 -404.025 -186.636 380.197 -31.2864 93.4401 49.8499 351.816 -70.6245 719.465 PRESSAVG: 46733500 5.5461 -97.6532 7.58509 -97.6532 -3.31203 24.5934 7.58509 24.5934 -1.31549 GPRESSAVG: 46733500 5.405 -98.8655 8.07155 -98.5687 -5.16822 26.0309 5.42828 24.4 -0.610183 TIMING: 46733500 CPU: 74617.5, 0.00923653/step Wall: 74617.5, 0.00923653/step, 8.38087 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46733500 1942.8664 10484.8945 6926.3189 107.5447 -81734.6453 838.6557 0.0000 0.0000 24655.4822 -36778.8829 313.3251 -61434.3650 -36596.1113 311.5184 111.8154 136.2931 349744.9827 0.3062 -0.1245 LDB: ============= START OF LOAD BALANCING ============== 74621.8 LDB: ============== END OF LOAD BALANCING =============== 74621.8 LDB: =============== DONE WITH MIGRATION ================ 74621.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74622.1 LDB: Largest compute 3084 load 0.043889 is 13.3% of average load 0.329789 LDB: Average compute 0.011245 is 3.4% of average load 0.329789 LDB: TIME 74622.1 LOAD: AVG 0.329789 MAX 0.357605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74622.1 LOAD: AVG 0.329789 MAX 0.357605 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74622.1 LOAD: AVG 0.329789 MAX 0.347522 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74622.1 LDB: =============== DONE WITH MIGRATION ================ 74622.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46734000 -325.825 -434.894 128.367 -434.894 -428.047 84.7546 128.367 84.7546 2.5621 GPRESSURE: 46734000 -406.278 -2.81108 163.748 -533.845 -396.052 180.997 13.8612 24.2297 65.5512 PRESSAVG: 46734000 15.7657 -47.9438 -7.38653 -47.9438 2.39102 36.1346 -7.38653 36.1346 -21.8284 GPRESSAVG: 46734000 14.3064 -47.8642 -9.2437 -49.4805 3.30563 32.575 -6.62875 37.2944 -23.163 TIMING: 46734000 CPU: 74622.1, 0.00923871/step Wall: 74622.1, 0.00923871/step, 8.38156 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46734000 1902.7778 10522.5892 6915.7173 95.6207 -81223.8184 548.3138 0.0000 0.0000 24328.0977 -36910.7019 309.1646 -61238.7996 -36735.9881 311.6571 -250.4366 -245.5929 351688.0005 -1.2239 -1.8503 PRESSURE: 46734500 335.185 255.07 278.855 255.07 388.509 159.753 278.855 159.753 132.655 GPRESSURE: 46734500 243.569 290.604 234.32 199.836 433.037 140.238 151.5 260.99 217.462 PRESSAVG: 46734500 15.1731 -11.2685 5.92954 -11.2685 -28.8104 2.20972 5.92954 2.20972 -17.6037 GPRESSAVG: 46734500 14.302 -12.9073 5.21295 -10.0813 -28.9821 2.20253 3.76248 3.21486 -16.7863 TIMING: 46734500 CPU: 74626.7, 0.00921039/step Wall: 74626.7, 0.00921039/step, 8.35459 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46734500 1886.3610 10404.4784 6890.7329 94.0697 -81303.1670 692.6909 0.0000 0.0000 24563.5214 -36771.3127 312.1564 -61334.8341 -36584.7091 310.5668 285.4498 298.0227 350503.4489 -10.4136 -10.4888 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 357.789 305.096 -114.706 305.096 -63.8152 -168.672 -114.706 -168.672 70.1804 GPRESSURE: 46735000 513.501 481.44 -85.0305 289.612 -126.397 -384.175 -28.8977 -174.779 -8.16028 PRESSAVG: 46735000 30.4286 23.1565 20.4131 23.1565 -41.8248 -28.758 20.4131 -28.758 -23.9465 GPRESSAVG: 46735000 29.1838 25.0501 19.5093 22.9564 -42.3981 -30.7105 21.0929 -26.8999 -23.5317 TIMING: 46735000 CPU: 74631.3, 0.00925785/step Wall: 74631.3, 0.00925785/step, 8.39636 hours remaining, 3926.589844 MB of memory 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 1947.5491 10426.1026 6841.0509 92.2845 -81320.1500 510.6559 0.0000 0.0000 24534.1379 -36968.3690 311.7830 -61502.5069 -36789.1438 310.9687 121.3846 126.3147 350368.2018 -11.7809 -12.2487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46735000 LDB: ============= START OF LOAD BALANCING ============== 74636.6 LDB: ============== END OF LOAD BALANCING =============== 74636.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74636.6 LDB: ============= START OF LOAD BALANCING ============== 74636.9 LDB: Largest compute 1084 load 0.043167 is 13.1% of average load 0.328781 LDB: Average compute 0.011203 is 3.4% of average load 0.328781 LDB: TIME 74636.9 LOAD: AVG 0.328781 MAX 0.351707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74636.9 LOAD: AVG 0.328781 MAX 0.351707 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74636.9 LOAD: AVG 0.328781 MAX 0.346417 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74636.9 LDB: =============== DONE WITH MIGRATION ================ 74636.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46735500 -262.098 303.059 145.066 303.059 40.8658 420.201 145.066 420.201 -97.5118 GPRESSURE: 46735500 -300.542 101.257 88.8381 309.204 20.2143 451.186 172.337 296.106 -2.8784 PRESSAVG: 46735500 3.23487 -4.95722 29.3619 -4.95722 -9.23205 27.3045 29.3619 27.3045 -5.40072 GPRESSAVG: 46735500 1.38143 -7.03757 29.8902 -2.82099 -9.61675 26.3997 28.7514 27.0928 -7.29557 TIMING: 46735500 CPU: 74636, 0.00930199/step Wall: 74636, 0.00930199/step, 8.4351 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46735500 1931.9597 10411.8156 6887.4967 91.1766 -81212.2239 575.2585 0.0000 0.0000 24161.0278 -37153.4890 307.0415 -61314.5168 -36979.1553 310.8182 -106.2480 -94.4020 351838.3386 -3.7993 -5.1770 PRESSURE: 46736000 408.979 142.938 45.3162 142.938 652.53 124.312 45.3162 124.312 363.957 GPRESSURE: 46736000 360.206 94.3653 58.4341 115.379 649.33 86.1848 -60.1673 206.475 527.877 PRESSAVG: 46736000 -6.26678 -14.0088 -10.035 -14.0088 55.4357 13.5184 -10.035 13.5184 8.02105 GPRESSAVG: 46736000 -6.05353 -11.3941 -9.49696 -16.5326 53.1879 12.7872 -11.3929 14.5512 8.94878 TIMING: 46736000 CPU: 74640.6, 0.00919319/step Wall: 74640.6, 0.00919319/step, 8.33516 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46736000 1917.4198 10381.6968 6900.2690 83.4300 -81583.2489 860.8639 0.0000 0.0000 24601.3097 -36838.2598 312.6366 -61439.5695 -36665.2586 311.0780 475.1554 512.4709 350957.5694 19.0633 18.6944 PRESSURE: 46736500 21.0441 96.3228 -111.756 96.3228 -167.609 -397.093 -111.756 -397.093 -101.904 GPRESSURE: 46736500 176.627 240.641 4.04586 39.6247 -156.735 -453.597 -219.307 -283.671 -171.753 PRESSAVG: 46736500 -0.476455 -33.2302 -37.3121 -33.2302 7.75248 -29.7792 -37.3121 -29.7792 -10.6125 GPRESSAVG: 46736500 -0.780621 -34.0962 -37.213 -31.8661 8.65792 -27.6722 -37.0307 -30.6537 -11.2467 TIMING: 46736500 CPU: 74645.2, 0.00925856/step Wall: 74645.2, 0.00925856/step, 8.39314 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46736500 1919.5147 10465.0685 6901.3731 103.0858 -81441.3368 741.0950 0.0000 0.0000 24497.0250 -36814.1746 311.3114 -61311.1997 -36637.2364 311.0910 -82.8229 -50.6203 349883.6581 -1.1122 -1.1232 LDB: ============= START OF LOAD BALANCING ============== 74651.3 LDB: ============== END OF LOAD BALANCING =============== 74651.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74651.3 LDB: ============= START OF LOAD BALANCING ============== 74651.7 LDB: Largest compute 3084 load 0.045809 is 13.9% of average load 0.328896 LDB: Average compute 0.011221 is 3.4% of average load 0.328896 LDB: TIME 74651.7 LOAD: AVG 0.328896 MAX 0.353386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74651.7 LOAD: AVG 0.328896 MAX 0.353386 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74651.7 LOAD: AVG 0.328896 MAX 0.346199 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74651.7 LDB: =============== DONE WITH MIGRATION ================ 74651.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46737000 376.329 122.013 169.311 122.013 398.943 99.0213 169.311 99.0213 319.034 GPRESSURE: 46737000 442.995 -37.9849 238.34 120.929 459.514 -88.3971 -40.4668 93.6524 292.248 PRESSAVG: 46737000 -19.4694 -20.1049 27.2131 -20.1049 44.1275 -15.0079 27.2131 -15.0079 -22.0743 GPRESSAVG: 46737000 -18.4327 -20.1302 27.2559 -19.6095 44.1394 -16.5012 27.4488 -17.4326 -23.0291 TIMING: 46737000 CPU: 74649.8, 0.00918765/step Wall: 74649.8, 0.00918765/step, 8.32759 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46737000 1901.0823 10494.8697 6995.5532 86.8305 -81307.8429 701.9921 0.0000 0.0000 24619.6842 -36507.8310 312.8702 -61127.5151 -36326.5108 312.0640 364.7687 398.2526 350361.4921 0.8613 0.8925 PRESSURE: 46737500 -0.555435 -17.7561 -29.0899 -17.7561 -1.88881 15.6064 -29.0899 15.6064 127.494 GPRESSURE: 46737500 257.847 83.7168 -10.4861 92.2079 -1.60762 79.2097 13.0613 204.651 -102.482 PRESSAVG: 46737500 -14.0973 24.2845 12.4841 24.2845 15.0035 -38.0145 12.4841 -38.0145 -7.98838 GPRESSAVG: 46737500 -14.4438 24.5336 12.0097 24.0663 14.4015 -38.353 11.3149 -36.6258 -7.70659 TIMING: 46737500 CPU: 74654.4, 0.00919675/step Wall: 74654.4, 0.00919675/step, 8.33456 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46737500 1925.0134 10564.7492 6911.5609 95.5154 -81281.6725 621.0023 0.0000 0.0000 24355.4473 -36808.3840 309.5122 -61163.8313 -36636.9212 312.6142 41.6831 51.2523 351033.5173 -2.3607 -2.5830 PRESSURE: 46738000 438.935 -192.06 351.946 -192.06 -123.338 41.4942 351.946 41.4942 908.979 GPRESSURE: 46738000 344.636 -185.096 501.48 -214.521 99.205 -11.2417 239.306 136.681 850.129 PRESSAVG: 46738000 -28.5908 -13.9579 20.2393 -13.9579 30.099 -15.4385 20.2393 -15.4385 8.9494 GPRESSAVG: 46738000 -28.3339 -15.6622 20.8247 -15.9733 31.7228 -15.9896 21.029 -15.4987 8.37656 TIMING: 46738000 CPU: 74659, 0.00934219/step Wall: 74659, 0.00934219/step, 8.46506 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46738000 1872.2462 10560.9070 6850.2863 89.6686 -81778.2712 898.5394 0.0000 0.0000 24561.1699 -36945.4538 312.1265 -61506.6237 -36753.0657 311.3499 408.1920 431.3233 350332.1984 3.4859 3.9218 PRESSURE: 46738500 -294.871 -132.743 -95.2095 -132.743 -32.175 -186.009 -95.2095 -186.009 444.332 GPRESSURE: 46738500 -306.797 -84.2631 -247.623 -191.895 130.215 -246.442 -97.4198 -248.445 310.549 PRESSAVG: 46738500 -35.5754 -20.0114 -58.1093 -20.0114 64.9277 14.3917 -58.1093 14.3917 -3.2699 GPRESSAVG: 46738500 -35.7677 -20.5987 -60.1161 -19.6629 64.3265 14.7288 -55.8071 15.9519 -4.07081 TIMING: 46738500 CPU: 74663.7, 0.00926862/step Wall: 74663.7, 0.00926862/step, 8.39711 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46738500 1931.1655 10297.4650 6873.7315 83.2913 -81417.5061 670.0868 0.0000 0.0000 24246.6382 -37315.1280 308.1294 -61561.7661 -37130.3643 309.8771 39.0955 44.6555 351418.2624 8.6941 8.1627 LDB: ============= START OF LOAD BALANCING ============== 74666.1 LDB: ============== END OF LOAD BALANCING =============== 74666.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74666.1 LDB: ============= START OF LOAD BALANCING ============== 74666.5 LDB: Largest compute 480 load 0.043614 is 13.3% of average load 0.327899 LDB: Average compute 0.011191 is 3.4% of average load 0.327899 LDB: TIME 74666.5 LOAD: AVG 0.327899 MAX 0.350091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74666.5 LOAD: AVG 0.327899 MAX 0.350091 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74666.5 LOAD: AVG 0.327899 MAX 0.345481 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74666.5 LDB: =============== DONE WITH MIGRATION ================ 74666.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46739000 -184.843 70.3299 -83.8877 70.3299 281.301 107.825 -83.8877 107.825 -109.012 GPRESSURE: 46739000 -277.734 41.7833 -169.421 314.423 338.157 -77.7998 -144.416 111.969 1.37944 PRESSAVG: 46739000 21.836 3.37513 -31.2829 3.37513 -35.9783 -10.2513 -31.2828 -10.2513 28.4644 GPRESSAVG: 46739000 23.7626 3.88046 -30.4375 3.64137 -38.3762 -11.2686 -32.0532 -9.20071 26.139 TIMING: 46739000 CPU: 74668.3, 0.00923244/step Wall: 74668.3, 0.00923244/step, 8.36305 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46739000 1904.2679 10492.3813 6905.2216 90.9233 -81194.1870 643.0205 0.0000 0.0000 24206.9812 -36951.3914 307.6255 -61158.3725 -36778.9865 309.7741 -4.1847 20.6006 351679.5173 4.7740 3.8418 PRESSURE: 46739500 -274.054 -134.048 -175.068 -134.048 -414.825 -88.7626 -175.068 -88.7626 -276.082 GPRESSURE: 46739500 -275.84 313.53 -97.1709 -190.767 -392.818 -110.13 38.1666 66.0817 -228.095 PRESSAVG: 46739500 27.9463 64.8661 -7.19304 64.8661 -0.158867 60.2668 -7.19304 60.2668 2.27036 GPRESSAVG: 46739500 27.4046 65.1188 -6.77679 64.6759 -1.05957 58.7908 -8.48792 58.8827 2.9914 TIMING: 46739500 CPU: 74672.9, 0.0092623/step Wall: 74672.9, 0.0092623/step, 8.38882 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46739500 1940.2223 10429.0272 6896.5645 94.9237 -81032.3737 401.1824 0.0000 0.0000 24465.3323 -36805.1213 310.9086 -61270.4536 -36626.6834 310.7065 -321.6535 -298.9178 349375.5034 10.0193 9.7788 WRITING COORDINATES TO DCD FILE AT STEP 46740000 WRITING COORDINATES TO RESTART FILE AT STEP 46740000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46740000 24.7129 179.637 -240.932 179.637 246.932 -369.15 -240.932 -369.15 176.171 GPRESSURE: 46740000 -4.64698 39.531 -96.2579 142.872 339.312 -190.639 -211.671 -397.71 176.749 PRESSAVG: 46740000 25.4019 6.91664 -41.914 6.91664 41.546 37.744 -41.914 37.744 -14.1081 GPRESSAVG: 46740000 23.0379 6.4535 -42.3248 8.19778 40.5109 38.8768 -44.0273 38.9068 -14.146 TIMING: 46740000 CPU: 74677.6, 0.00927922/step Wall: 74677.6, 0.00927922/step, 8.40285 hours remaining, 3926.589844 MB of memory 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 1895.7996 10340.3694 6935.2110 97.3538 -81748.4666 833.5660 0.0000 0.0000 24395.3040 -37250.8628 310.0187 -61646.1667 -37071.9822 309.8478 149.2720 170.4713 351118.7806 17.6132 16.4676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46740000 WRITING VELOCITIES TO RESTART FILE AT STEP 46740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 74681 LDB: ============== END OF LOAD BALANCING =============== 74681 LDB: =============== DONE WITH MIGRATION ================ 74681 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74681.3 LDB: Largest compute 1084 load 0.043801 is 13.3% of average load 0.328695 LDB: Average compute 0.011217 is 3.4% of average load 0.328695 LDB: TIME 74681.3 LOAD: AVG 0.328695 MAX 0.350446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74681.3 LOAD: AVG 0.328695 MAX 0.350446 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74681.3 LOAD: AVG 0.328695 MAX 0.346546 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74681.3 LDB: =============== DONE WITH MIGRATION ================ 74681.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46740500 -267.793 316.232 -233.624 316.232 -376.126 339.772 -233.624 339.772 -78.291 GPRESSURE: 46740500 -389.697 368.193 -177.735 332.324 -373.589 313.078 -374.949 124.152 46.5923 PRESSAVG: 46740500 -76.3809 -18.6476 -49.0113 -18.6476 99.5751 44.3787 -49.0113 44.3787 7.05825 GPRESSAVG: 46740500 -75.604 -19.4189 -49.2035 -17.8796 96.5852 45.1454 -49.2074 43.0768 7.3807 TIMING: 46740500 CPU: 74682.2, 0.00926577/step Wall: 74682.2, 0.00926577/step, 8.38938 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46740500 1885.5498 10506.9169 6906.3389 88.3087 -81461.3366 764.8508 0.0000 0.0000 24358.9437 -36950.4280 309.5566 -61309.3716 -36775.2252 309.8281 -240.7366 -238.8979 351390.3693 10.0842 9.4540 PRESSURE: 46741000 521.351 -188.561 122.281 -188.561 479.003 148.712 122.281 148.712 106.598 GPRESSURE: 46741000 566.921 -244.336 13.8096 -73.6106 462.509 185.703 192.068 275.28 144.179 PRESSAVG: 46741000 -20.4833 27.331 15.4181 27.331 -0.709186 70.0535 15.4181 70.0535 -19.9373 GPRESSAVG: 46741000 -19.7797 27.0072 14.7723 28.4529 0.158057 69.8917 14.6197 68.47 -19.455 TIMING: 46741000 CPU: 74686.8, 0.00926467/step Wall: 74686.8, 0.00926467/step, 8.3871 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46741000 1896.7446 10366.1823 6878.0952 84.0581 -81726.7177 913.4302 0.0000 0.0000 24523.0097 -37065.1976 311.6416 -61588.2073 -36891.2629 310.1007 368.9841 391.2029 350416.3218 -13.7099 -13.0255 PRESSURE: 46741500 -427.447 -113.792 184.864 -113.792 67.4042 -397.301 184.864 -397.301 -603.479 GPRESSURE: 46741500 -536.6 -69.7016 45.3939 129 102.053 -440.213 168.467 -331.132 -443.25 PRESSAVG: 46741500 -71.8526 -17.5663 -0.960534 -17.5663 89.002 79.9595 -0.960534 79.9595 -1.54367 GPRESSAVG: 46741500 -72.1384 -16.6577 -0.834837 -18.5544 91.4154 79.5112 -1.96599 77.9071 -1.85398 TIMING: 46741500 CPU: 74691.4, 0.00919434/step Wall: 74691.4, 0.00919434/step, 8.32215 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46741500 1972.7959 10391.1044 6886.5907 91.8180 -81525.6370 756.1166 0.0000 0.0000 24370.1306 -37057.0810 309.6988 -61427.2116 -36881.0041 309.5310 -321.1740 -292.5991 350159.1867 5.2019 5.8077 LDB: ============= START OF LOAD BALANCING ============== 74695.7 LDB: ============== END OF LOAD BALANCING =============== 74695.7 LDB: =============== DONE WITH MIGRATION ================ 74695.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74696.1 LDB: Largest compute 3083 load 0.044875 is 13.7% of average load 0.328546 LDB: Average compute 0.011239 is 3.4% of average load 0.328546 LDB: TIME 74696.1 LOAD: AVG 0.328546 MAX 0.352168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74696.1 LOAD: AVG 0.328546 MAX 0.352168 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74696.1 LOAD: AVG 0.328546 MAX 0.345796 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74696.1 LDB: =============== DONE WITH MIGRATION ================ 74696.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46742000 62.523 -53.8792 148.849 -53.8792 170.09 -612.08 148.849 -612.08 -163.715 GPRESSURE: 46742000 166.467 -85.9778 35.124 -223.9 40.4829 -659.725 146.067 -671.148 -126.586 PRESSAVG: 46742000 -26.8494 -20.1729 -40.3822 -20.1729 46.111 -3.18016 -40.3822 -3.18016 -11.5214 GPRESSAVG: 46742000 -26.4739 -18.9014 -40.2417 -19.7303 44.1279 -5.56229 -40.8143 -3.44226 -12.3966 TIMING: 46742000 CPU: 74696.1, 0.00924533/step Wall: 74696.1, 0.00924533/step, 8.36702 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46742000 1933.6740 10434.6105 6932.5888 94.5231 -81066.3147 434.5568 0.0000 0.0000 24541.4597 -36694.9018 311.8761 -61236.3614 -36516.8598 311.1210 22.9661 26.7878 351067.0223 2.5801 1.7525 PRESSURE: 46742500 76.5026 -150.828 -141.163 -150.828 196.58 -213.662 -141.163 -213.662 -17.0897 GPRESSURE: 46742500 -60.0774 -61.9171 -114.121 -82.5041 128.489 -99.9914 -46.1573 -272.389 244.877 PRESSAVG: 46742500 2.83153 39.0189 35.1395 39.0189 -23.0816 -49.4451 35.1395 -49.4451 14.5972 GPRESSAVG: 46742500 2.4591 38.5337 35.2208 39.633 -21.6831 -47.6325 35.3122 -48.7531 15.4412 TIMING: 46742500 CPU: 74700.7, 0.00923295/step Wall: 74700.7, 0.00923295/step, 8.35453 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46742500 1941.0865 10372.2479 6938.2424 92.1047 -81282.1477 632.5542 0.0000 0.0000 24524.2808 -36781.6311 311.6578 -61305.9119 -36600.4428 311.6459 85.3311 104.4297 350919.9203 -1.8843 -1.2609 PRESSURE: 46743000 730.541 -117.049 -242.171 -117.049 -270.424 -206.207 -242.171 -206.207 -554.613 GPRESSURE: 46743000 778.591 -345.373 -222.197 -147.49 -349.167 -278.125 -116.279 -432.434 -477.681 PRESSAVG: 46743000 -66.4482 14.5092 -15.1215 14.5092 32.683 7.24487 -15.1215 7.24487 10.428 GPRESSAVG: 46743000 -65.0655 11.9086 -15.9861 14.9739 30.5822 5.99888 -13.8433 6.23549 10.7482 TIMING: 46743000 CPU: 74705.3, 0.00921152/step Wall: 74705.3, 0.00921151/step, 8.33386 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46743000 1865.9017 10244.5398 6907.5608 94.7891 -81457.3776 882.9667 0.0000 0.0000 24220.7612 -37240.8583 307.8006 -61461.6195 -37071.8384 310.0721 -31.4984 -16.0853 350338.3342 -7.7790 -7.9117 LDB: ============= START OF LOAD BALANCING ============== 74710.5 LDB: ============== END OF LOAD BALANCING =============== 74710.5 LDB: =============== DONE WITH MIGRATION ================ 74710.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74710.9 LDB: Largest compute 216 load 0.044439 is 13.6% of average load 0.327752 LDB: Average compute 0.011238 is 3.4% of average load 0.327752 LDB: TIME 74710.9 LOAD: AVG 0.327752 MAX 0.354151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74710.9 LOAD: AVG 0.327752 MAX 0.354151 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74710.9 LOAD: AVG 0.327752 MAX 0.344892 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74710.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74710.9 PRESSURE: 46743500 45.4193 -263.94 265.988 -263.94 473.05 3.21048 265.988 3.21048 -244.658 GPRESSURE: 46743500 12.7994 -44.967 290.175 -193.957 337.864 -59.2293 427.555 140.798 -81.5411 PRESSAVG: 46743500 -87.666 13.764 -17.8591 13.764 37.6647 -24.9716 -17.8591 -24.9716 -17.8515 GPRESSAVG: 46743500 -89.1155 15.721 -18.7642 13.3517 39.714 -25.2227 -18.9073 -22.2451 -18.2552 TIMING: 46743500 CPU: 74709.9, 0.00927401/step Wall: 74709.9, 0.00927401/step, 8.38912 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46743500 1925.4170 10330.3412 6911.5510 81.7505 -81316.2947 709.8760 0.0000 0.0000 24370.6897 -36986.6693 309.7059 -61357.3590 -36810.2502 308.4552 91.2706 89.7075 351703.3593 -22.6176 -22.5522 PRESSURE: 46744000 265.145 -98.119 -70.2824 -98.119 -290.388 75.8119 -70.2824 75.8119 -20.8126 GPRESSURE: 46744000 153.215 168.866 -101.395 -303.371 -257.125 35.6785 -123.33 8.33482 95.5851 PRESSAVG: 46744000 24.8635 -0.897946 -26.8224 -0.897946 21.4535 -32.5739 -26.8224 -32.5739 2.16235 GPRESSAVG: 46744000 26.1644 0.641913 -26.5731 -0.252679 18.4655 -31.1289 -28.2858 -31.3517 2.56037 TIMING: 46744000 CPU: 74714.5, 0.00918139/step Wall: 74714.5, 0.00918139/step, 8.30406 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46744000 1914.1695 10404.9074 6930.3177 90.5417 -81313.2057 673.9266 0.0000 0.0000 24225.0150 -37074.3278 307.8546 -61299.3428 -36889.6136 309.2851 -15.3518 -2.7749 351501.5565 16.1598 15.7301 PRESSURE: 46744500 216.536 -74.2091 -228.853 -74.2091 -444.666 -239.767 -228.853 -239.767 359.692 GPRESSURE: 46744500 313.88 159.688 -141.342 -188.79 -357.96 -177.323 -166.831 -294.256 259.316 PRESSAVG: 46744500 -9.78896 22.9569 41.8596 22.9569 7.63723 17.8283 41.8596 17.8283 11.9663 GPRESSAVG: 46744500 -11.0661 25.4764 43.2606 23.7888 7.88473 17.8469 41.8558 18.3683 12.137 TIMING: 46744500 CPU: 74719.1, 0.00923944/step Wall: 74719.1, 0.00923944/step, 8.35528 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46744500 1891.8798 10329.6246 6877.0608 71.8737 -81474.0234 815.3267 0.0000 0.0000 24351.8583 -37136.3996 309.4666 -61488.2579 -36958.8949 309.4917 43.8540 71.7455 351577.3328 3.2715 2.9852 LDB: ============= START OF LOAD BALANCING ============== 74725.3 LDB: ============== END OF LOAD BALANCING =============== 74725.3 LDB: =============== DONE WITH MIGRATION ================ 74725.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74725.6 LDB: Largest compute 1084 load 0.042602 is 13.0% of average load 0.328100 LDB: Average compute 0.011183 is 3.4% of average load 0.328100 LDB: TIME 74725.6 LOAD: AVG 0.3281 MAX 0.355252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74725.6 LOAD: AVG 0.3281 MAX 0.355252 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74725.6 LOAD: AVG 0.3281 MAX 0.34591 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74725.6 LDB: =============== DONE WITH MIGRATION ================ 74725.6 Info: useSync: 1 useProxySync: 0 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 -385.49 -292.528 -74.8749 -292.528 -220.421 -295.321 -74.8749 -295.321 -122.817 GPRESSURE: 46745000 -306.598 -228.664 -156.612 -66.3689 -205.898 -138.844 104.061 -251.716 -164.778 PRESSAVG: 46745000 -24.1133 2.07397 -2.23476 2.07397 -42.7811 -23.3132 -2.23476 -23.3132 -23.5736 GPRESSAVG: 46745000 -24.9455 0.233464 -4.49442 1.64593 -42.6041 -24.2455 -2.1767 -22.0498 -23.7536 TIMING: 46745000 CPU: 74723.8, 0.00925846/step Wall: 74723.8, 0.00925846/step, 8.37119 hours remaining, 3926.589844 MB of memory 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 1897.9943 10459.0132 6829.0528 95.2356 -81879.6011 905.6481 0.0000 0.0000 24417.4282 -37275.2290 310.2999 -61692.6572 -37098.6133 309.8595 -242.9094 -225.7580 350455.2340 -30.1560 -30.4344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46745000 PRESSURE: 46745500 344.395 446.036 -184.219 446.036 3.14943 -243.528 -184.219 -243.528 200.6 GPRESSURE: 46745500 240.206 315.581 -99.4035 583.86 120.784 -212.259 -320.527 -187.898 203.933 PRESSAVG: 46745500 -28.5898 42.2023 -49.1596 42.2023 18.2724 -37.7606 -49.1596 -37.7606 1.54003 GPRESSAVG: 46745500 -29.4768 42.5535 -49.691 42.2046 18.2554 -37.6618 -48.5844 -38.0728 1.50841 TIMING: 46745500 CPU: 74728.4, 0.0092357/step Wall: 74728.4, 0.0092357/step, 8.34933 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46745500 1947.3682 10363.2510 6928.4622 90.1136 -81602.4493 855.2409 0.0000 0.0000 24223.8049 -37194.2085 307.8393 -61418.0135 -37018.0739 308.8003 182.7148 188.3077 351016.1359 -2.9258 -3.2377 PRESSURE: 46746000 -281.657 31.2635 18.5945 31.2635 140.88 -2.30476 18.5945 -2.30476 -318.707 GPRESSURE: 46746000 -140.657 46.1808 97.6953 -100.163 187.595 83.4433 -148.943 -118.141 -427.052 PRESSAVG: 46746000 -36.7115 -35.4568 -47.3244 -35.4568 38.9328 -19.9968 -47.3244 -19.9968 -12.3682 GPRESSAVG: 46746000 -34.4699 -34.0311 -46.7787 -36.9012 37.935 -17.6668 -45.9543 -19.4804 -10.8052 TIMING: 46746000 CPU: 74733, 0.00923599/step Wall: 74733, 0.00923599/step, 8.34831 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46746000 1898.1672 10436.7047 6901.9062 94.0110 -81385.3279 631.9846 0.0000 0.0000 24088.4625 -37334.0916 306.1193 -61422.5542 -37159.3162 309.0862 -153.1612 -126.7048 350688.9846 -3.3823 -2.4467 PRESSURE: 46746500 282.594 -35.0631 -97.1138 -35.0631 74.1736 269.746 -97.1138 269.746 -63.151 GPRESSURE: 46746500 112.084 37.0918 -90.2086 19.5913 80.1364 284.393 -307.544 116.806 55.2918 PRESSAVG: 46746500 87.8745 26.7807 -42.1516 26.7807 -25.823 -16.8441 -42.1516 -16.8441 3.07326 GPRESSAVG: 46746500 86.5039 26.8767 -44.3649 28.2151 -27.1784 -16.1987 -42.6896 -15.4828 3.24605 TIMING: 46746500 CPU: 74737.6, 0.00926292/step Wall: 74737.6, 0.00926292/step, 8.37137 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46746500 1908.3787 10445.4537 6921.7486 99.2821 -81822.9692 832.0461 0.0000 0.0000 24437.6253 -37178.4347 310.5565 -61616.0599 -36998.0141 309.0404 97.8723 82.5039 350239.8102 21.7082 20.8572 LDB: ============= START OF LOAD BALANCING ============== 74740.1 LDB: ============== END OF LOAD BALANCING =============== 74740.1 LDB: =============== DONE WITH MIGRATION ================ 74740.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74740.5 LDB: Largest compute 3084 load 0.045743 is 14.0% of average load 0.326905 LDB: Average compute 0.011213 is 3.4% of average load 0.326905 LDB: TIME 74740.5 LOAD: AVG 0.326905 MAX 0.356807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74740.5 LOAD: AVG 0.326905 MAX 0.356807 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74740.5 LOAD: AVG 0.326905 MAX 0.344347 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74740.5 LDB: =============== DONE WITH MIGRATION ================ 74740.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46747000 279.205 286.571 115.854 286.571 -15.3956 -239.964 115.854 -239.964 -199.474 GPRESSURE: 46747000 317.145 57.1174 159.034 189.292 14.3251 -239.064 31.9749 -137.15 -208.681 PRESSAVG: 46747000 5.25821 34.0096 -36.9092 34.0096 2.36223 -2.91485 -36.9092 -2.91485 -22.245 GPRESSAVG: 46747000 6.10056 33.6631 -35.2902 32.1195 1.35422 -3.95973 -36.0792 -2.31805 -22.1301 TIMING: 46747000 CPU: 74742.2, 0.00923423/step Wall: 74742.2, 0.00923423/step, 8.34415 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46747000 1874.0955 10462.7271 6858.6588 95.1907 -81522.1408 699.4364 0.0000 0.0000 24456.7372 -37075.2950 310.7994 -61532.0323 -36889.8184 309.8945 21.4452 40.9296 350666.2116 -4.8749 -4.8918 PRESSURE: 46747500 -130.149 -40.0038 -129.305 -40.0038 0.969581 -132.885 -129.305 -132.885 512.935 GPRESSURE: 46747500 -29.5196 -127.522 -135.754 64.2899 -21.1627 -115.941 -107.641 -54.4606 465.176 PRESSAVG: 46747500 57.3329 -20.3856 3.59943 -20.3856 -28.6981 -11.9309 3.59943 -11.9309 -8.41617 GPRESSAVG: 46747500 57.7406 -19.2405 3.42485 -19.3733 -28.8191 -11.0279 2.22066 -12.2247 -7.67391 TIMING: 46747500 CPU: 74746.9, 0.00922327/step Wall: 74746.9, 0.00922327/step, 8.33297 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46747500 1877.1785 10307.7868 6911.3975 96.5250 -81568.0788 789.3437 0.0000 0.0000 24444.3861 -37141.4613 310.6424 -61585.8474 -36957.0151 309.8066 127.9185 138.1646 350291.6762 6.7395 7.0825 PRESSURE: 46748000 -222.299 -154.447 -145.345 -154.447 -462.775 -27.593 -145.345 -27.593 145.568 GPRESSURE: 46748000 53.3005 -115.983 -212.883 -180.507 -499.035 -151.86 -73.2705 -114.715 -51.9728 PRESSAVG: 46748000 -24.4855 -42.0876 -100.985 -42.0876 4.56166 12.49 -100.985 12.49 -9.81244 GPRESSAVG: 46748000 -22.7414 -41.5487 -99.6374 -44.0807 3.88246 12.5552 -101.536 10.3101 -10.7738 TIMING: 46748000 CPU: 74751.5, 0.00927954/step Wall: 74751.5, 0.00927954/step, 8.38252 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46748000 1901.4910 10397.9356 6925.8338 101.1146 -81160.1940 544.5084 0.0000 0.0000 24422.2607 -36867.0499 310.3613 -61289.3106 -36693.0283 310.1881 -179.8349 -165.9023 351895.9977 -9.9121 -9.8776 LDB: ============= START OF LOAD BALANCING ============== 74754.9 LDB: ============== END OF LOAD BALANCING =============== 74754.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74754.9 LDB: ============= START OF LOAD BALANCING ============== 74755.3 LDB: Largest compute 3083 load 0.042356 is 12.9% of average load 0.328272 LDB: Average compute 0.011207 is 3.4% of average load 0.328272 LDB: TIME 74755.3 LOAD: AVG 0.328272 MAX 0.357872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74755.3 LOAD: AVG 0.328272 MAX 0.357872 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74755.3 LOAD: AVG 0.328272 MAX 0.34603 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74755.3 LDB: =============== DONE WITH MIGRATION ================ 74755.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46748500 -15.0018 84.6389 -68.2995 84.6389 -202.249 42.6265 -68.2995 42.6265 -147.824 GPRESSURE: 46748500 91.988 -170.668 -84.3605 186.106 -247.003 -75.8622 -216.344 3.15386 -174.813 PRESSAVG: 46748500 46.7835 -70.7518 -63.1138 -70.7518 31.179 -42.593 -63.1138 -42.593 1.34141 GPRESSAVG: 46748500 46.8203 -68.6269 -64.4804 -70.8066 30.5083 -43.1312 -61.4107 -42.3736 2.09431 TIMING: 46748500 CPU: 74756.1, 0.00929656/step Wall: 74756.1, 0.00929656/step, 8.3966 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46748500 1902.6302 10574.5148 6956.1582 84.8348 -81281.8479 524.5094 0.0000 0.0000 24109.5504 -37129.6500 306.3873 -61239.2004 -36959.5382 311.0780 -121.6914 -109.9427 351039.8749 26.4347 26.4743 PRESSURE: 46749000 411.329 -133.243 -259.891 -133.243 -47.5514 238.196 -259.891 238.196 498.165 GPRESSURE: 46749000 360.329 -116.315 -172.133 -254.86 57.8917 89.8198 -323.721 80.0706 501.96 PRESSAVG: 46749000 80.1815 -54.1386 -98.1167 -54.1386 -21.3016 25.2009 -98.1167 25.2009 -18.8352 GPRESSAVG: 46749000 78.9396 -54.2379 -99.4087 -57.5707 -21.1714 23.5157 -97.4186 23.3683 -19.4568 TIMING: 46749000 CPU: 74760.8, 0.00923145/step Wall: 74760.8, 0.00923145/step, 8.33651 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46749000 1870.0477 10411.0511 6876.1622 102.3050 -81463.7416 682.4904 0.0000 0.0000 24403.9644 -37117.7208 310.1288 -61521.6852 -36940.7343 310.4370 287.3144 306.7268 350116.9830 13.3482 12.7705 PRESSURE: 46749500 -160.529 -387.915 -63.4471 -387.915 -124.373 118.288 -63.4471 118.288 306.57 GPRESSURE: 46749500 -202.104 -213.008 -59.7143 -289.946 120.192 169.877 157.73 309.096 133.381 PRESSAVG: 46749500 70.9245 -98.2025 -102.959 -98.2025 -35.6712 53.8734 -102.959 53.8734 -5.67401 GPRESSAVG: 46749500 71.7997 -98.8455 -102.707 -98.384 -38.0144 53.5954 -102.48 54.0647 -6.01439 TIMING: 46749500 CPU: 74765.4, 0.00922405/step Wall: 74765.4, 0.00922405/step, 8.32855 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46749500 1903.6525 10500.4485 6893.3193 90.6966 -81726.4992 734.1860 0.0000 0.0000 24472.1168 -37132.0794 310.9948 -61604.1962 -36956.5250 310.9247 7.2225 17.1564 349511.2003 9.8598 9.2570 LDB: ============= START OF LOAD BALANCING ============== 74769.7 LDB: ============== END OF LOAD BALANCING =============== 74769.7 LDB: =============== DONE WITH MIGRATION ================ 74769.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74770 LDB: Largest compute 3083 load 0.044077 is 13.4% of average load 0.328869 LDB: Average compute 0.011223 is 3.4% of average load 0.328869 LDB: TIME 74770 LOAD: AVG 0.328869 MAX 0.348673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74770 LOAD: AVG 0.328869 MAX 0.348673 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74770 LOAD: AVG 0.328869 MAX 0.34625 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74770.1 LDB: =============== DONE WITH MIGRATION ================ 74770.1 Info: useSync: 1 useProxySync: 0 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 19.3309 -87.3466 -495.263 -87.3466 56.1482 230.571 -495.263 230.571 174.145 GPRESSURE: 46750000 43.9663 -142.848 -716.008 -162.45 30.2634 244.053 -354.036 223.004 219.811 PRESSAVG: 46750000 10.7598 -5.66964 -4.19097 -5.66964 17.0575 33.8642 -4.19097 33.8642 -14.5259 GPRESSAVG: 46750000 11.9807 -5.86558 -3.12808 -5.39029 16.5822 33.949 -2.39275 32.0478 -13.9229 TIMING: 46750000 CPU: 74770, 0.0092539/step Wall: 74770, 0.0092539/step, 8.35421 hours remaining, 3926.589844 MB of memory 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 1905.2164 10342.7717 6834.4959 91.0052 -81480.2073 744.1496 0.0000 0.0000 24353.6759 -37208.8925 309.4897 -61562.5684 -37040.6957 309.5243 83.2079 98.0136 351315.9527 4.4305 4.8800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46750000 PRESSURE: 46750500 206.527 53.6991 -261.873 53.6991 341.671 97.9771 -261.873 97.9771 154.96 GPRESSURE: 46750500 151.904 184.507 -192.625 -66.9317 392.566 75.5485 -142.547 -8.01249 198.656 PRESSAVG: 46750500 -6.56944 -10.3383 -29.4265 -10.3383 52.2534 28.8732 -29.4265 28.8732 -12.1067 GPRESSAVG: 46750500 -6.48143 -10.9913 -30.7793 -12.2459 53.0653 29.7933 -27.7688 26.338 -11.1903 TIMING: 46750500 CPU: 74774.6, 0.00921524/step Wall: 74774.6, 0.00921524/step, 8.31804 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46750500 1944.4254 10482.7007 6873.9306 82.0789 -81831.3223 917.5464 0.0000 0.0000 24360.6274 -37170.0130 309.5780 -61530.6403 -36989.5274 309.3917 234.3860 247.7085 350181.3562 11.1924 11.7979 PRESSURE: 46751000 413.832 -48.0699 56.9725 -48.0699 763.966 -11.5396 56.9725 -11.5396 -66.5629 GPRESSURE: 46751000 444.103 149.52 -162.665 -163.606 682.074 -9.82121 151.31 47.3957 81.3823 PRESSAVG: 46751000 56.1809 -67.9392 9.44539 -67.9392 -55.8093 -17.2904 9.44539 -17.2904 10.5674 GPRESSAVG: 46751000 54.805 -66.7099 8.34324 -68.4925 -55.425 -17.5854 7.72763 -18.2509 9.00186 TIMING: 46751000 CPU: 74779.2, 0.00919684/step Wall: 74779.2, 0.00919684/step, 8.30015 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46751000 1862.4291 10339.6697 6924.0486 80.5704 -81789.8755 816.2689 0.0000 0.0000 24736.7844 -37030.1044 314.3583 -61766.8888 -36849.3146 310.3741 370.4117 402.5197 349148.1114 3.6463 2.7940 LDB: ============= START OF LOAD BALANCING ============== 74784.4 LDB: ============== END OF LOAD BALANCING =============== 74784.4 LDB: =============== DONE WITH MIGRATION ================ 74784.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74784.8 LDB: Largest compute 3084 load 0.046077 is 14.1% of average load 0.326934 LDB: Average compute 0.011188 is 3.4% of average load 0.326934 LDB: TIME 74784.8 LOAD: AVG 0.326934 MAX 0.353653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74784.8 LOAD: AVG 0.326934 MAX 0.353653 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74784.8 LOAD: AVG 0.326934 MAX 0.344622 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74784.8 LDB: =============== DONE WITH MIGRATION ================ 74784.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46751500 -108.007 -55.2125 -188.67 -55.2125 85.3729 151.363 -188.67 151.363 -118.843 GPRESSURE: 46751500 30.2999 135.776 -101.102 -86.5908 -23.4351 151.622 -150.239 305.519 -36.4522 PRESSAVG: 46751500 27.4589 -20.5783 25.8691 -20.5783 -29.3379 10.1701 25.8691 10.1701 -5.07708 GPRESSAVG: 46751500 26.557 -20.0904 27.6851 -22.1803 -30.7044 9.77308 24.297 11.5715 -4.75268 TIMING: 46751500 CPU: 74783.8, 0.0091917/step Wall: 74783.8, 0.0091917/step, 8.29423 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46751500 1943.2086 10350.5349 6908.0200 108.0711 -81376.1872 566.3724 0.0000 0.0000 24634.0661 -36865.9140 313.0529 -61499.9801 -36682.2219 310.9179 -47.1588 -9.8625 350977.8125 -2.3187 -2.9667 PRESSURE: 46752000 -393.595 5.62048 306.344 5.62048 -501.953 -102.449 306.344 -102.449 87.3345 GPRESSURE: 46752000 -395.566 124.061 390.117 -115.203 -412.224 -36.8691 74.8626 158.241 107.455 PRESSAVG: 46752000 52.9751 32.1776 -1.25854 32.1776 -25.5539 2.9783 -1.25854 2.9783 -0.845806 GPRESSAVG: 46752000 53.4496 30.9919 -0.552945 33.9826 -27.0063 4.22373 -1.96097 1.03168 -1.45333 TIMING: 46752000 CPU: 74788.4, 0.00919448/step Wall: 74788.4, 0.00919448/step, 8.29546 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46752000 1916.0020 10404.2137 6857.9394 81.6440 -81529.6202 664.4516 0.0000 0.0000 24474.8060 -37130.5635 311.0290 -61605.3694 -36948.2069 310.3813 -269.4044 -233.4449 350000.4216 8.8585 8.3300 PRESSURE: 46752500 331.827 -118.101 -178.804 -118.101 191.036 -252.002 -178.804 -252.002 -40.3647 GPRESSURE: 46752500 303.459 -72.447 -130.615 -57.6152 164.421 -297.9 -18.5627 -281.489 -23.2366 PRESSAVG: 46752500 5.46813 -21.6921 -12.3013 -21.6921 21.5689 -45.8525 -12.3013 -45.8525 -7.33008 GPRESSAVG: 46752500 4.08189 -20.6519 -11.9494 -18.9176 20.3912 -45.2078 -12.1964 -44.857 -6.15314 TIMING: 46752500 CPU: 74793, 0.00915671/step Wall: 74793, 0.00915671/step, 8.26011 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46752500 1945.9333 10517.8097 6950.8152 90.2557 -81673.5620 672.3938 0.0000 0.0000 24287.6985 -37208.6557 308.6512 -61496.3542 -37023.1531 308.9295 160.8327 148.2147 350463.0625 6.5690 6.1067 LDB: ============= START OF LOAD BALANCING ============== 74799.1 LDB: ============== END OF LOAD BALANCING =============== 74799.1 LDB: =============== DONE WITH MIGRATION ================ 74799.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74799.5 LDB: Largest compute 1040 load 0.046602 is 14.2% of average load 0.327924 LDB: Average compute 0.011225 is 3.4% of average load 0.327924 LDB: TIME 74799.5 LOAD: AVG 0.327924 MAX 0.349664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74799.5 LOAD: AVG 0.327924 MAX 0.349664 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74799.5 LOAD: AVG 0.327924 MAX 0.34573 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74799.5 LDB: =============== DONE WITH MIGRATION ================ 74799.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46753000 -271.248 -17.129 382.622 -17.129 -165.729 -214.098 382.622 -214.098 181.917 GPRESSURE: 46753000 -273.146 -117.174 395.175 74.4676 -256.209 -130.966 306.149 -138.426 291.782 PRESSAVG: 46753000 5.84449 -73.0768 -31.75 -73.0768 -22.8202 -16.1355 -31.75 -16.1355 -13.3373 GPRESSAVG: 46753000 5.39932 -72.1829 -32.4347 -72.3024 -22.1716 -16.8827 -31.9541 -16.4817 -13.1537 TIMING: 46753000 CPU: 74797.6, 0.00919037/step Wall: 74797.6, 0.00919037/step, 8.2892 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46753000 1912.0217 10606.8110 6903.2097 109.0527 -81644.7543 654.3377 0.0000 0.0000 24361.1804 -37098.1413 309.5851 -61459.3216 -36927.7295 309.7199 -85.0199 -79.1912 350841.0062 -10.1043 -9.9753 PRESSURE: 46753500 -15.6373 -69.1698 184.759 -69.1698 221.726 44.4291 184.759 44.4291 356.324 GPRESSURE: 46753500 11.5696 -70.5483 232.68 14.4213 198.247 116.888 14.1166 124.773 346.055 PRESSAVG: 46753500 -24.427 -69.3865 -20.8998 -69.3865 12.3874 43.6687 -20.8998 43.6687 -10.3676 GPRESSAVG: 46753500 -24.4384 -68.5238 -19.0215 -69.5966 12.3753 45.6134 -20.9505 43.5994 -9.42195 TIMING: 46753500 CPU: 74802.2, 0.00923327/step Wall: 74802.2, 0.00923327/step, 8.32661 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46753500 1890.1619 10440.1445 6911.7959 81.5472 -81676.0249 961.6207 0.0000 0.0000 24498.5625 -36892.1922 311.3309 -61390.7547 -36715.3500 311.4702 187.4707 185.2908 349891.3762 -7.4690 -7.1617 PRESSURE: 46754000 -207.46 -72.2187 -218.783 -72.2187 133.702 143.59 -218.783 143.59 -192.569 GPRESSURE: 46754000 -159.108 -19.0051 -141.595 -27.8202 130.004 301.817 -77.5291 22.8682 -125.27 PRESSAVG: 46754000 -18.3543 -54.7362 -22.8462 -54.7362 34.3616 8.09375 -22.8462 8.09375 11.0096 GPRESSAVG: 46754000 -19.1167 -53.7537 -23.5153 -51.9771 33.8518 8.03144 -22.4277 8.47769 12.1525 TIMING: 46754000 CPU: 74806.8, 0.0092105/step Wall: 74806.8, 0.0092105/step, 8.3048 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46754000 1954.0832 10472.0822 6890.4722 84.8418 -81397.4093 575.2449 0.0000 0.0000 24552.1725 -36868.5125 312.0122 -61420.6849 -36686.5233 311.3889 -88.7758 -51.4579 351056.3314 9.0056 8.9625 PRESSURE: 46754500 -18.897 -62.9151 76.0384 -62.9151 -462.013 21.9418 76.0384 21.9418 292.639 GPRESSURE: 46754500 -39.1951 -40.8415 137.701 -232.378 -273.159 -18.7032 -5.05541 20.9652 146.81 PRESSAVG: 46754500 -21.2779 -32.8524 3.90356 -32.8524 8.61666 15.988 3.90356 15.988 -40.8543 GPRESSAVG: 46754500 -21.8097 -33.1589 3.9918 -35.1746 7.52553 16.7999 2.80844 17.0276 -41.6259 TIMING: 46754500 CPU: 74811.4, 0.00925358/step Wall: 74811.4, 0.00925358/step, 8.34236 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46754500 1919.5602 10567.8269 6899.3392 103.8741 -81528.7466 726.3543 0.0000 0.0000 24422.2751 -36889.5167 310.3615 -61311.7918 -36710.8267 310.6590 -62.7570 -55.1811 351522.6495 -17.8385 -18.6367 LDB: ============= START OF LOAD BALANCING ============== 74813.9 LDB: ============== END OF LOAD BALANCING =============== 74813.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74813.9 LDB: ============= START OF LOAD BALANCING ============== 74814.3 LDB: Largest compute 3084 load 0.044555 is 13.5% of average load 0.329083 LDB: Average compute 0.011213 is 3.4% of average load 0.329083 LDB: TIME 74814.3 LOAD: AVG 0.329083 MAX 0.355213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74814.3 LOAD: AVG 0.329083 MAX 0.355213 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74814.3 LOAD: AVG 0.329083 MAX 0.346891 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74814.3 LDB: =============== DONE WITH MIGRATION ================ 74814.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46755000 -328.638 -97.6965 -198.516 -97.6965 47.3139 -113.949 -198.516 -113.949 -347.729 GPRESSURE: 46755000 -240.136 -85.4276 -194.939 -1.60505 10.8003 112.6 -179.287 -2.66309 -334.564 PRESSAVG: 46755000 -46.5438 -29.6105 -22.0509 -29.6105 6.8468 -2.08094 -22.0509 -2.08094 -20.4151 GPRESSAVG: 46755000 -48.1807 -30.4534 -23.6995 -27.8969 7.66832 -1.71694 -21.6736 -2.50518 -19.3433 TIMING: 46755000 CPU: 74816, 0.00925943/step Wall: 74816, 0.00925943/step, 8.34635 hours remaining, 3926.589844 MB of memory 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 1919.8514 10318.4250 6922.5164 92.7354 -81358.9471 575.0488 0.0000 0.0000 24514.7149 -37015.6554 311.5362 -61530.3703 -36830.2496 311.3451 -209.6844 -187.9667 350295.7140 -20.0374 -19.9519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46755000 WRITING COORDINATES TO DCD FILE AT STEP 46755000 WRITING COORDINATES TO RESTART FILE AT STEP 46755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46755500 324.742 46.2268 -195.799 46.2268 586.653 160.44 -195.799 160.44 47.7821 GPRESSURE: 46755500 371.736 -110.637 -256 -53.7538 527.653 143.354 -114.558 60.1269 104.075 PRESSAVG: 46755500 -24.4135 -9.73031 13.2801 -9.73031 41.0545 -19.9737 13.2801 -19.9737 27.9573 GPRESSAVG: 46755500 -25.2934 -9.05891 14.7639 -9.79552 42.3564 -20.3489 14.9529 -17.8101 27.156 TIMING: 46755500 CPU: 74820.7, 0.00923974/step Wall: 74820.7, 0.00923974/step, 8.32732 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46755500 1868.8344 10319.0526 6871.8927 98.7156 -81305.2397 519.5633 0.0000 0.0000 24323.8149 -37303.3661 309.1102 -61627.1810 -37123.5312 310.7559 319.7258 334.4881 349637.5172 14.8661 14.7397 PRESSURE: 46756000 -603.799 422.039 -359.505 422.039 -137.513 -237.763 -359.505 -237.763 -609.813 GPRESSURE: 46756000 -582.968 379.449 -101.851 355.499 -193.144 -131.218 -268.793 -156.185 -574.138 PRESSAVG: 46756000 -19.8222 -7.7935 44.9236 -7.7935 3.21534 -12.2174 44.9236 -12.2174 30.068 GPRESSAVG: 46756000 -18.2798 -9.70104 45.3876 -6.99009 4.55268 -12.9134 44.1008 -12.0878 28.2894 TIMING: 46756000 CPU: 74825.3, 0.00922469/step Wall: 74825.3, 0.00922469/step, 8.31247 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46756000 1929.7433 10497.7561 6858.8913 98.3178 -81630.3836 655.4578 0.0000 0.0000 24195.7683 -37394.4490 307.4830 -61590.2173 -37226.9071 309.0309 -450.3749 -450.0835 349672.8828 4.4871 4.8541 LDB: ============= START OF LOAD BALANCING ============== 74828.7 LDB: ============== END OF LOAD BALANCING =============== 74828.7 LDB: =============== DONE WITH MIGRATION ================ 74828.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74829 LDB: Largest compute 3084 load 0.046301 is 14.1% of average load 0.328768 LDB: Average compute 0.011225 is 3.4% of average load 0.328768 LDB: TIME 74829 LOAD: AVG 0.328768 MAX 0.353683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74829 LOAD: AVG 0.328768 MAX 0.353683 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74829 LOAD: AVG 0.328768 MAX 0.34617 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74829 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74829 PRESSURE: 46756500 -269.17 -93.0148 38.9048 -93.0148 261.409 -298.132 38.9048 -298.132 315.893 GPRESSURE: 46756500 -158.203 21.6386 18.3651 -135.491 205.615 -175.693 128.191 -282.084 274.871 PRESSAVG: 46756500 51.5403 -2.31142 8.16389 -2.31142 -9.19122 -41.6835 8.16389 -41.6835 -1.56088 GPRESSAVG: 46756500 51.35 -4.11825 9.54939 0.256228 -8.48495 -40.4843 6.06135 -42.8937 -1.7977 TIMING: 46756500 CPU: 74829.9, 0.00928623/step Wall: 74829.9, 0.00928623/step, 8.36663 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46756500 1879.7013 10462.7685 6855.2463 83.3701 -81565.7862 546.5226 0.0000 0.0000 24374.0813 -37364.0962 309.7490 -61738.1774 -37191.4448 308.9928 102.7106 107.4274 349891.2223 13.5961 13.6891 PRESSURE: 46757000 542.33 -50.1856 -137.226 -50.1856 154.467 157.783 -137.226 157.783 -277.614 GPRESSURE: 46757000 501.029 -110.899 -86.1163 -52.2456 163.276 119.409 -80.8489 28.6377 -179.551 PRESSAVG: 46757000 12.5712 -66.9974 23.5747 -66.9974 -26.2293 20.8902 23.5747 20.8902 -10.8786 GPRESSAVG: 46757000 12.9559 -64.6972 24.4581 -65.4787 -28.7279 22.4642 24.2579 23.2078 -8.56795 TIMING: 46757000 CPU: 74834.6, 0.00926292/step Wall: 74834.6, 0.00926292/step, 8.34434 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46757000 1900.0279 10485.7580 6868.3590 93.1646 -81362.1362 533.3874 0.0000 0.0000 24215.8824 -37265.5570 307.7386 -61481.4393 -37094.0107 308.9330 139.7275 161.5843 350077.2707 -8.1789 -8.1133 PRESSURE: 46757500 46.2558 91.4272 -124.282 91.4272 458.254 251.036 -124.282 251.036 2.98331 GPRESSURE: 46757500 208.786 138.173 48.3034 162.852 439.513 191.274 -337.571 227.763 -51.5876 PRESSAVG: 46757500 10.8473 -19.6142 -1.37894 -19.6142 -25.5181 16.3853 -1.37894 16.3853 27.9784 GPRESSAVG: 46757500 12.4645 -19.1645 -1.83094 -20.0465 -25.2842 17.4414 -1.53788 16.4905 29.9346 TIMING: 46757500 CPU: 74839.2, 0.00928162/step Wall: 74839.2, 0.00928162/step, 8.3599 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46757500 1895.9816 10492.3545 6877.8226 95.1331 -81556.4579 648.4771 0.0000 0.0000 24402.7403 -37143.9487 310.1132 -61546.6890 -36969.9907 309.7227 169.1644 198.9038 349324.3188 4.4358 5.7049 LDB: ============= START OF LOAD BALANCING ============== 74843.5 LDB: ============== END OF LOAD BALANCING =============== 74843.5 LDB: =============== DONE WITH MIGRATION ================ 74843.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74843.9 LDB: Largest compute 3084 load 0.044636 is 13.6% of average load 0.328413 LDB: Average compute 0.011226 is 3.4% of average load 0.328413 LDB: TIME 74843.9 LOAD: AVG 0.328413 MAX 0.35828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74843.9 LOAD: AVG 0.328413 MAX 0.35828 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74843.9 LOAD: AVG 0.328413 MAX 0.346071 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74843.9 LDB: =============== DONE WITH MIGRATION ================ 74843.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46758000 491.099 97.016 71.936 97.016 48.9653 -246.812 71.936 -246.812 644.101 GPRESSURE: 46758000 594.378 122.828 -4.74404 259.779 80.3889 -287.447 -49.3417 -276.917 539.466 PRESSAVG: 46758000 20.2328 23.6706 -32.3176 23.6706 1.45085 -49.5074 -32.3176 -49.5074 7.95827 GPRESSAVG: 46758000 21.0762 24.7426 -32.9466 23.4577 2.9032 -50.691 -31.0527 -48.7778 7.39721 TIMING: 46758000 CPU: 74843.8, 0.00922856/step Wall: 74843.8, 0.00922856/step, 8.31083 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46758000 1871.7571 10489.3786 6922.3931 84.8123 -81532.7479 817.1419 0.0000 0.0000 24465.3518 -36881.9131 310.9089 -61347.2649 -36699.7007 311.3350 394.7216 404.7444 351326.7255 9.8806 10.4589 PRESSURE: 46758500 103.906 -125.82 -32.793 -125.82 60.2395 175.451 -32.793 175.451 8.12918 GPRESSURE: 46758500 150.362 -11.2429 18.5835 -83.6391 34.6352 117.318 20.05 141.006 57.6908 PRESSAVG: 46758500 26.6672 -22.6162 37.2752 -22.6162 41.2087 -18.4564 37.2752 -18.4564 -4.80831 GPRESSAVG: 46758500 28.1215 -21.9755 36.3623 -22.9056 39.4344 -17.1511 36.7844 -18.8027 -4.70737 TIMING: 46758500 CPU: 74848.4, 0.00918949/step Wall: 74848.4, 0.00918949/step, 8.27437 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46758500 1925.6495 10441.5856 6947.8117 99.1984 -81592.8652 766.1813 0.0000 0.0000 24267.8813 -37144.5574 308.3994 -61412.4387 -36967.5819 310.9516 57.4251 80.8960 350059.1821 21.0225 20.9495 PRESSURE: 46759000 41.0365 467.079 -167.416 467.079 709.802 194.666 -167.416 194.666 341.128 GPRESSURE: 46759000 147.536 351.039 -126.144 648.962 746.036 176.736 -220.555 237.333 274.346 PRESSAVG: 46759000 39.7712 32.4371 19.2548 32.4371 -57.7382 -26.3893 19.2548 -26.3893 -23.4645 GPRESSAVG: 46759000 38.0551 32.866 19.3297 31.4185 -58.0245 -25.7963 16.0651 -26.9712 -24.9797 TIMING: 46759000 CPU: 74853, 0.00919726/step Wall: 74853, 0.00919726/step, 8.28009 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46759000 1893.9252 10493.2400 6900.7203 88.7008 -81541.7805 728.0200 0.0000 0.0000 24448.5046 -36988.6696 310.6948 -61437.1742 -36812.7729 311.0811 363.9888 389.3060 349681.1234 -13.8105 -14.9830 LDB: ============= START OF LOAD BALANCING ============== 74858.2 LDB: ============== END OF LOAD BALANCING =============== 74858.2 LDB: =============== DONE WITH MIGRATION ================ 74858.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74858.6 LDB: Largest compute 3083 load 0.044460 is 13.5% of average load 0.328941 LDB: Average compute 0.011227 is 3.4% of average load 0.328941 LDB: TIME 74858.6 LOAD: AVG 0.328941 MAX 0.360308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74858.6 LOAD: AVG 0.328941 MAX 0.360308 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74858.6 LOAD: AVG 0.328941 MAX 0.346752 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74858.6 LDB: =============== DONE WITH MIGRATION ================ 74858.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46759500 143.063 -15.5982 -16.314 -15.5982 -234.069 25.1784 -16.314 25.1784 -184.521 GPRESSURE: 46759500 279.167 -104.729 92.3445 -121.595 -215.248 139.547 -41.4144 199.119 -265.506 PRESSAVG: 46759500 69.6122 -29.7034 -16.4499 -29.7034 -22.6163 34.3162 -16.4499 34.3162 -4.62859 GPRESSAVG: 46759500 68.145 -30.5628 -15.2132 -29.8806 -25.0919 36.807 -13.8546 33.788 -2.20296 TIMING: 46759500 CPU: 74857.6, 0.00925636/step Wall: 74857.6, 0.00925636/step, 8.33201 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46759500 1890.9520 10271.4359 6926.1839 80.6308 -81404.2799 460.0538 0.0000 0.0000 24643.8582 -37131.1654 313.1774 -61775.0235 -36952.9758 310.0551 -91.8420 -67.1959 348569.1580 14.1224 13.6167 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 207.302 135.573 -205.714 135.573 83.0491 181.481 -205.714 181.481 605.795 GPRESSURE: 46760000 248.123 108.216 -272.956 149.702 14.3005 170.749 -221.132 154.114 702.376 PRESSAVG: 46760000 -17.4391 24.0597 51.2636 24.0597 -47.5578 1.94161 51.2636 1.94161 1.95589 GPRESSAVG: 46760000 -18.116 24.8231 48.431 22.6337 -48.0725 2.94797 52.3468 1.19677 1.58648 TIMING: 46760000 CPU: 74862.2, 0.00924123/step Wall: 74862.2, 0.00924123/step, 8.3171 hours remaining, 3926.589844 MB of memory 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 1844.6206 10441.3070 6887.8161 95.4517 -81535.9236 565.9093 0.0000 0.0000 24295.3648 -37405.4542 308.7487 -61700.8189 -37243.4107 309.8093 298.7153 321.5997 349542.7928 -21.0137 -21.5340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46760000 PRESSURE: 46760500 300.545 -45.6393 13.4073 -45.6393 -80.0272 233.709 13.4073 233.709 390.397 GPRESSURE: 46760500 223.223 -216.204 42.2355 110.106 52.5316 119.186 277.517 87.1879 392.969 PRESSAVG: 46760500 -11.786 34.7459 61.9655 34.7459 -15.8228 -37.2256 61.9655 -37.2256 -5.14109 GPRESSAVG: 46760500 -10.3919 31.9667 61.5406 33.9271 -14.5955 -37.9388 61.3874 -34.2292 -5.65027 TIMING: 46760500 CPU: 74866.9, 0.00922682/step Wall: 74866.9, 0.00922681/step, 8.30285 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46760500 1886.3203 10499.4923 6879.6185 86.2225 -81638.6840 637.5823 0.0000 0.0000 24447.7224 -37201.7258 310.6848 -61649.4482 -37020.7824 309.6755 203.6383 222.9078 349821.8607 -10.9166 -10.2125 LDB: ============= START OF LOAD BALANCING ============== 74873 LDB: ============== END OF LOAD BALANCING =============== 74873 LDB: =============== DONE WITH MIGRATION ================ 74873 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74873.4 LDB: Largest compute 454 load 0.043243 is 13.2% of average load 0.328747 LDB: Average compute 0.011233 is 3.4% of average load 0.328747 LDB: TIME 74873.4 LOAD: AVG 0.328747 MAX 0.359195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74873.4 LOAD: AVG 0.328747 MAX 0.359195 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74873.4 LOAD: AVG 0.328747 MAX 0.345989 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74873.4 LDB: =============== DONE WITH MIGRATION ================ 74873.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46761000 340.962 -234.008 97.1999 -234.008 327.292 76.3716 97.1999 76.3716 -209.091 GPRESSURE: 46761000 430.85 -181.235 125.246 -190.225 321.054 56.2105 116.137 91.6554 -206.366 PRESSAVG: 46761000 -0.664686 -59.1057 4.8558 -59.1057 24.075 23.1368 4.8558 23.1368 20.8661 GPRESSAVG: 46761000 -0.839015 -58.7844 7.21937 -59.2247 22.367 22.9648 3.3443 21.5017 21.4038 TIMING: 46761000 CPU: 74871.5, 0.00932895/step Wall: 74871.5, 0.00932895/step, 8.39347 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46761000 1904.7742 10388.3712 6966.2142 88.7982 -81474.6625 651.9524 0.0000 0.0000 24210.7264 -37263.8258 307.6731 -61474.5522 -37095.1345 309.5740 153.0540 181.8461 349365.7442 14.7588 14.3106 PRESSURE: 46761500 -196.433 191.123 -120.583 191.123 -209.511 44.1964 -120.583 44.1964 201.295 GPRESSURE: 46761500 -93.8319 193.508 -137.121 150.213 -128.938 221.396 -241.912 33.1394 76.2404 PRESSAVG: 46761500 -26.4005 -66.5833 -31.4725 -66.5833 5.14976 12.7746 -31.4725 12.7746 5.62688 GPRESSAVG: 46761500 -27.6195 -67.861 -31.0112 -65.628 5.88233 12.5925 -28.96 12.7526 4.93827 TIMING: 46761500 CPU: 74876.2, 0.0092685/step Wall: 74876.2, 0.0092685/step, 8.33779 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46761500 1918.2965 10580.4387 6882.1520 77.0915 -81523.9832 561.4338 0.0000 0.0000 24437.7447 -37066.8260 310.5580 -61504.5707 -36890.9021 309.8610 -68.2163 -48.8431 349827.7640 -5.2080 -5.5996 PRESSURE: 46762000 -105.158 261.253 101.934 261.253 594.329 117.707 101.934 117.707 87.4974 GPRESSURE: 46762000 -59.7458 99.8888 -51.5063 249.34 559.835 59.0267 -131.8 160.376 147.977 PRESSAVG: 46762000 -16.5878 -8.87721 -6.38373 -8.87721 76.5635 33.2091 -6.38373 33.2091 -13.2426 GPRESSAVG: 46762000 -15.328 -9.01654 -4.78803 -9.4849 75.6691 33.5797 -7.03238 35.117 -14.903 TIMING: 46762000 CPU: 74880.8, 0.00930347/step Wall: 74880.8, 0.00930347/step, 8.36795 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46762000 1843.0044 10504.3770 6919.5308 93.1371 -81555.5259 741.3538 0.0000 0.0000 24228.4877 -37225.6350 307.8988 -61454.1227 -37052.0477 309.5483 192.2225 216.0220 351055.5212 15.5777 15.1460 PRESSURE: 46762500 204.179 -214.985 -182.982 -214.985 688.043 17.1738 -182.982 17.1738 654.372 GPRESSURE: 46762500 146.153 -366.617 -274.387 30.1393 731.456 -56.8269 -150.628 174.416 693.788 PRESSAVG: 46762500 -21.99 0.757924 46.4001 0.757924 16.3441 -16.11 46.4001 -16.11 -4.47264 GPRESSAVG: 46762500 -22.9757 1.68064 45.651 1.0222 16.0205 -16.2354 47.4156 -14.4483 -2.68099 TIMING: 46762500 CPU: 74885.5, 0.00935295/step Wall: 74885.5, 0.00935295/step, 8.41116 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46762500 1889.2789 10388.1294 6885.9171 104.3015 -81689.2311 789.5940 0.0000 0.0000 24427.9311 -37204.0792 310.4333 -61632.0103 -37023.7115 309.9351 515.5312 523.7988 348630.5364 -3.3728 -3.2121 LDB: ============= START OF LOAD BALANCING ============== 74888 LDB: ============== END OF LOAD BALANCING =============== 74888 LDB: =============== DONE WITH MIGRATION ================ 74888 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74888.3 LDB: Largest compute 3084 load 0.042448 is 12.9% of average load 0.327885 LDB: Average compute 0.011256 is 3.4% of average load 0.327885 LDB: TIME 74888.3 LOAD: AVG 0.327885 MAX 0.362019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74888.3 LOAD: AVG 0.327885 MAX 0.362019 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74888.3 LOAD: AVG 0.327885 MAX 0.345591 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74888.3 LDB: =============== DONE WITH MIGRATION ================ 74888.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46763000 -82.8084 -99.1923 -72.96 -99.1923 -281.443 -155.141 -72.96 -155.141 -284.668 GPRESSURE: 46763000 -119.913 -78.5687 10.3471 -92.9485 -290.564 -91.6913 154.243 -2.94701 -205.194 PRESSAVG: 46763000 49.2284 27.7857 -2.27905 27.7857 -45.0222 -10.6453 -2.27905 -10.6453 4.05109 GPRESSAVG: 46763000 50.3685 27.0931 -1.76258 27.1105 -45.2181 -8.70024 -0.921074 -10.7626 2.92524 TIMING: 46763000 CPU: 74890.1, 0.00931069/step Wall: 74890.1, 0.00931069/step, 8.37186 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46763000 1869.8839 10443.5166 6894.5145 99.8918 -81369.8868 542.9333 0.0000 0.0000 24296.5389 -37222.6079 308.7636 -61519.1467 -37049.2334 309.4919 -216.3063 -205.2239 352013.7873 2.7524 2.6919 PRESSURE: 46763500 -202.802 -300.441 -401.107 -300.441 243.627 49.6622 -401.107 49.6622 174.99 GPRESSURE: 46763500 -87.7719 -194.511 -399.712 -273.402 204.206 70.4269 -241.79 49.5538 159.873 PRESSAVG: 46763500 -21.6312 -9.42543 0.649468 -9.42543 20.47 28.453 0.649468 28.453 -21.0681 GPRESSAVG: 46763500 -20.8502 -10.7164 -0.510437 -8.10843 18.9266 30.0098 0.778069 29.2854 -20.5571 TIMING: 46763500 CPU: 74894.7, 0.00918475/step Wall: 74894.7, 0.00918475/step, 8.25735 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46763500 1835.5598 10355.4467 6896.4948 83.5896 -81036.3393 505.9169 0.0000 0.0000 24426.0984 -36933.2332 310.4100 -61359.3316 -36743.2010 310.1582 71.9385 92.1025 350867.4251 -7.4098 -7.4935 PRESSURE: 46764000 -140.823 -247.583 84.4856 -247.583 -154.645 432.92 84.4856 432.92 321.601 GPRESSURE: 46764000 -65.5165 -318.152 288.154 -250.293 -13.1426 352 -55.5078 202.299 154.66 PRESSAVG: 46764000 25.9177 -40.4218 -8.58043 -40.4218 11.6727 -0.538501 -8.58043 -0.538501 18.5011 GPRESSAVG: 46764000 25.5456 -38.7585 -7.5126 -41.1955 12.2951 -3.19372 -6.23748 -0.139651 19.1808 TIMING: 46764000 CPU: 74899.4, 0.00924997/step Wall: 74899.4, 0.00924997/step, 8.3147 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46764000 1899.9125 10337.7702 6882.4351 87.0420 -81414.1727 682.8737 0.0000 0.0000 24447.4262 -37076.7131 310.6811 -61524.1393 -36896.0339 310.6356 8.7112 25.3336 350601.7083 18.6972 19.0072 LDB: ============= START OF LOAD BALANCING ============== 74902.8 LDB: ============== END OF LOAD BALANCING =============== 74902.8 LDB: =============== DONE WITH MIGRATION ================ 74902.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74903.1 LDB: Largest compute 3084 load 0.045894 is 13.9% of average load 0.329528 LDB: Average compute 0.011227 is 3.4% of average load 0.329528 LDB: TIME 74903.1 LOAD: AVG 0.329528 MAX 0.362639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74903.1 LOAD: AVG 0.329528 MAX 0.362639 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74903.1 LOAD: AVG 0.329528 MAX 0.346989 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74903.1 LDB: =============== DONE WITH MIGRATION ================ 74903.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46764500 145.226 13.4249 1.53844 13.4249 -270.446 169.402 1.53844 169.402 -451.585 GPRESSURE: 46764500 176.564 65.4535 26.9706 128.311 -289.502 98.3399 23.7953 251.869 -356.68 PRESSAVG: 46764500 57.5808 -0.447079 4.74649 -0.447078 -13.1398 20.4142 4.74649 20.4142 -3.61804 GPRESSAVG: 46764500 58.6874 -1.73715 3.63095 0.258948 -13.2897 22.8172 3.85624 20.1327 -7.04041 TIMING: 46764500 CPU: 74904, 0.00923328/step Wall: 74904, 0.00923328/step, 8.29841 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46764500 1911.5616 10537.8594 6900.7976 78.1695 -81304.8353 578.1728 0.0000 0.0000 24474.5314 -36823.7431 311.0255 -61298.2745 -36655.9280 310.7804 -192.2683 -156.5394 350858.6707 13.6077 12.7858 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 204.412 140.596 -392.201 140.596 8.1495 408.525 -392.201 408.525 -380.802 GPRESSURE: 46765000 285.266 33.5757 -337.142 158.167 -22.0289 437.837 -308.538 296.772 -429.942 PRESSAVG: 46765000 -60.5872 10.1277 -2.68868 10.1277 48.2326 -24.3347 -2.68868 -24.3347 -17.3282 GPRESSAVG: 46765000 -59.9904 12.7612 -3.38141 9.79773 48.1535 -24.1701 -2.56386 -24.4266 -18.0013 TIMING: 46765000 CPU: 74908.6, 0.00923427/step Wall: 74908.6, 0.00923427/step, 8.29802 hours remaining, 3926.589844 MB of memory 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 1897.5443 10509.5320 6869.4282 99.8313 -81265.5534 551.6754 0.0000 0.0000 24524.0128 -36813.5294 311.6543 -61337.5422 -36627.2055 312.1123 -56.0804 -55.5684 349862.8940 -9.8943 -9.9461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46765000 PRESSURE: 46765500 -350.243 -180.805 297.452 -180.805 111.271 -130.458 297.452 -130.458 37.0929 GPRESSURE: 46765500 -254.664 -320.605 235.61 -113.101 -46.6935 -0.447375 141.72 -133.882 51.7815 PRESSAVG: 46765500 9.19871 15.296 -14.0619 15.296 -2.81283 -7.28886 -14.0619 -7.28886 15.5497 GPRESSAVG: 46765500 9.59084 15.8336 -14.3665 13.853 -4.26377 -8.35906 -14.1506 -6.77595 15.0939 TIMING: 46765500 CPU: 74913.2, 0.00923481/step Wall: 74913.2, 0.00923481/step, 8.29722 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46765500 1936.4951 10532.0058 6881.7474 84.1293 -81112.9200 462.8112 0.0000 0.0000 24657.4988 -36558.2325 313.3507 -61215.7313 -36393.8622 312.3286 -67.2930 -83.1919 350428.2988 7.3119 6.8070 LDB: ============= START OF LOAD BALANCING ============== 74917.5 LDB: ============== END OF LOAD BALANCING =============== 74917.5 LDB: =============== DONE WITH MIGRATION ================ 74917.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74917.9 LDB: Largest compute 1382 load 0.042824 is 13.1% of average load 0.326447 LDB: Average compute 0.011188 is 3.4% of average load 0.326447 LDB: TIME 74917.9 LOAD: AVG 0.326447 MAX 0.363447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74917.9 LOAD: AVG 0.326447 MAX 0.363447 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74917.9 LOAD: AVG 0.326447 MAX 0.343674 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74917.9 LDB: =============== DONE WITH MIGRATION ================ 74917.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46766000 -86.4917 -188.015 -168.991 -188.015 327.506 291.917 -168.991 291.917 -230.471 GPRESSURE: 46766000 -109.352 -351.948 -168.933 -323.002 301.828 247.864 -139.438 232.602 -178.184 PRESSAVG: 46766000 -4.03092 16.7104 -7.38991 16.7104 -49.394 -22.2728 -7.38991 -22.2728 1.26446 GPRESSAVG: 46766000 -4.74514 15.7189 -6.65252 16.912 -47.3037 -21.5689 -7.88211 -22.0706 0.285003 TIMING: 46766000 CPU: 74917.9, 0.00929951/step Wall: 74917.9, 0.00929951/step, 8.35406 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46766000 1917.3997 10565.1662 6854.1265 86.8326 -81017.5366 471.5707 0.0000 0.0000 24522.7064 -36599.7344 311.6377 -61122.4408 -36417.0652 312.1920 3.5143 4.7643 351752.1754 -17.3868 -17.2546 PRESSURE: 46766500 106.493 -231.48 352.266 -231.48 223.429 62.8484 352.266 62.8484 162.281 GPRESSURE: 46766500 36.3488 -158.367 269.369 -60.0277 245.239 65.1735 475.195 129.124 220.73 PRESSAVG: 46766500 -45.2699 -4.46936 47.434 -4.46936 63.8669 50.5953 47.434 50.5953 -21.042 GPRESSAVG: 46766500 -45.5463 -2.83026 46.5901 -4.33379 62.0104 49.7184 47.084 50.4321 -20.6668 TIMING: 46766500 CPU: 74922.5, 0.00928478/step Wall: 74922.5, 0.00928478/step, 8.33954 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46766500 1922.6174 10561.1017 6906.4660 89.2163 -81307.8800 618.3567 0.0000 0.0000 24497.7434 -36712.3785 311.3205 -61210.1220 -36526.9145 311.7795 164.0676 167.4393 352762.5500 -0.8150 -1.4009 PRESSURE: 46767000 -266.942 -324.806 335.595 -324.806 -423.562 122.741 335.595 122.741 -525.6 GPRESSURE: 46767000 -210.868 -374.419 246.575 -144.703 -354.317 118.879 363.137 142.525 -546.255 PRESSAVG: 46767000 -58.3702 -40.6622 55.2942 -40.6622 32.6084 55.9745 55.2942 55.9745 -19.9325 GPRESSAVG: 46767000 -58.0387 -39.7511 55.3243 -41.2688 31.8323 56.3217 55.2252 55.3931 -20.209 TIMING: 46767000 CPU: 74927.1, 0.00920642/step Wall: 74927.1, 0.00920642/step, 8.26788 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46767000 1917.5557 10513.8171 6893.2366 89.8847 -81563.0933 670.2195 0.0000 0.0000 24552.4023 -36925.9775 312.0151 -61478.3798 -36750.2060 310.7642 -405.3678 -370.4801 351281.9163 -15.2314 -15.4718 LDB: ============= START OF LOAD BALANCING ============== 74932.3 LDB: ============== END OF LOAD BALANCING =============== 74932.3 LDB: =============== DONE WITH MIGRATION ================ 74932.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74932.7 LDB: Largest compute 590 load 0.043281 is 13.2% of average load 0.327678 LDB: Average compute 0.011174 is 3.4% of average load 0.327678 LDB: TIME 74932.7 LOAD: AVG 0.327678 MAX 0.350246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74932.7 LOAD: AVG 0.327678 MAX 0.350246 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74932.7 LOAD: AVG 0.327678 MAX 0.345445 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74932.7 LDB: =============== DONE WITH MIGRATION ================ 74932.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46767500 134.912 81.459 -75.4274 81.459 -167.089 -147.538 -75.4274 -147.538 -324.633 GPRESSURE: 46767500 19.5538 -57.3707 -68.0535 129.205 4.47491 -123.86 19.6576 -77.0833 -219.724 PRESSAVG: 46767500 -49.2328 -58.4754 -22.4969 -58.4754 -17.6143 -11.5071 -22.4969 -11.5071 -0.452471 GPRESSAVG: 46767500 -49.0107 -59.2751 -23.8073 -59.0484 -18.3984 -11.4466 -20.972 -12.7201 0.285722 TIMING: 46767500 CPU: 74931.7, 0.00923034/step Wall: 74931.7, 0.00923034/step, 8.28807 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46767500 1863.8518 10407.9218 6913.3816 94.3967 -81536.9883 740.0200 0.0000 0.0000 24341.3164 -37176.0999 309.3326 -61517.4163 -36995.7815 309.3885 -118.9367 -65.2316 350904.8888 -22.4332 -22.3744 PRESSURE: 46768000 123.607 -60.3786 376.893 -60.3786 140.429 -79.4781 376.893 -79.4781 210.474 GPRESSURE: 46768000 119.224 136.18 356.126 -55.7453 215.159 72.8062 290.122 -1.45496 183.167 PRESSAVG: 46768000 -22.3691 -42.5864 43.4692 -42.5864 32.8505 -28.9801 43.4692 -28.9801 8.44972 GPRESSAVG: 46768000 -22.8936 -39.259 42.8707 -43.8369 35.1551 -29.3207 42.644 -27.4224 6.13551 TIMING: 46768000 CPU: 74936.3, 0.00921794/step Wall: 74936.3, 0.00921794/step, 8.27566 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46768000 1888.5207 10365.6314 6869.9573 102.5652 -81307.9772 647.9135 0.0000 0.0000 24245.0001 -37188.3889 308.1086 -61433.3890 -37014.5172 309.1146 158.1701 172.5168 349778.6904 6.3104 6.1323 PRESSURE: 46768500 -7.30723 -329.826 60.8231 -329.826 -331.918 59.8932 60.8231 59.8932 -194.701 GPRESSURE: 46768500 -39.359 -270.324 -136.571 -184.055 -184.247 56.1968 -76.7354 -21.1051 -148.147 PRESSAVG: 46768500 76.7417 20.5087 15.5675 20.5087 -58.1218 -34.7872 15.5675 -34.7872 4.48014 GPRESSAVG: 46768500 76.3031 19.3545 15.529 20.8536 -58.2855 -33.9373 16.3635 -39.1343 4.54505 TIMING: 46768500 CPU: 74940.9, 0.00923006/step Wall: 74940.9, 0.00923006/step, 8.28526 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46768500 1946.5377 10477.2930 6884.6310 105.1306 -81519.4985 733.7484 0.0000 0.0000 24377.2573 -36994.9004 309.7894 -61372.1577 -36822.0721 310.6590 -177.9755 -123.9178 350823.4093 7.7000 7.5209 LDB: ============= START OF LOAD BALANCING ============== 74947.1 LDB: ============== END OF LOAD BALANCING =============== 74947.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74947.1 LDB: ============= START OF LOAD BALANCING ============== 74947.5 LDB: Largest compute 1316 load 0.042340 is 12.9% of average load 0.328034 LDB: Average compute 0.011231 is 3.4% of average load 0.328034 LDB: TIME 74947.5 LOAD: AVG 0.328034 MAX 0.359008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74947.5 LOAD: AVG 0.328034 MAX 0.359008 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74947.5 LOAD: AVG 0.328034 MAX 0.344913 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74947.5 LDB: =============== DONE WITH MIGRATION ================ 74947.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46769000 658.272 195.535 -34.7453 195.535 -358.538 -554.53 -34.7453 -554.53 406.876 GPRESSURE: 46769000 530.921 286.879 -89.4342 54.4924 -304.159 -543.425 -209.748 -429.873 512.363 PRESSAVG: 46769000 65.6155 9.42516 -21.7495 9.42516 63.2228 -16.2196 -21.7495 -16.2196 -49.1165 GPRESSAVG: 46769000 64.8445 9.44217 -20.5704 6.78788 64.0175 -16.851 -21.4804 -15.0198 -48.8563 TIMING: 46769000 CPU: 74945.6, 0.00934817/step Wall: 74945.6, 0.00934817/step, 8.38998 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46769000 1923.4513 10526.1879 6955.7646 76.6643 -81498.3309 786.5743 0.0000 0.0000 24469.6926 -36759.9959 310.9640 -61229.6885 -36588.6098 311.2784 235.5366 246.3752 349706.7401 26.5739 26.6686 PRESSURE: 46769500 447.682 -119.348 -142.387 -119.348 -397.166 243.056 -142.387 243.056 167.093 GPRESSURE: 46769500 497.236 47.8926 -216.91 -112.827 -393.144 182.318 -64.4901 271.346 142.169 PRESSAVG: 46769500 4.19554 8.65198 30.2553 8.65198 -21.0692 13.6004 30.2553 13.6004 17.8628 GPRESSAVG: 46769500 5.58635 8.78292 27.3119 8.71915 -20.015 12.6768 30.8826 17.1244 17.5671 TIMING: 46769500 CPU: 74950.2, 0.00920733/step Wall: 74950.2, 0.00920734/step, 8.26231 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46769500 1904.5656 10401.5757 6900.8151 98.5829 -81313.5796 545.1471 0.0000 0.0000 24121.7968 -37341.0963 306.5429 -61462.8931 -37162.4077 310.6059 72.5363 82.0873 349504.2707 0.3297 1.0461 PRESSURE: 46770000 38.9273 -257.663 -141.441 -257.663 -735.126 -57.4337 -141.441 -57.4337 171.706 GPRESSURE: 46770000 7.7593 -401.137 -197.414 -219.862 -595.656 -112.541 -374.829 151.178 83.1946 PRESSAVG: 46770000 30.0635 -3.93048 4.66122 -3.93048 -21.6492 13.393 4.66122 13.393 3.89747 GPRESSAVG: 46770000 28.9197 -4.06031 4.62914 -3.28831 -22.7771 13.0843 3.17931 11.9751 3.75303 TIMING: 46770000 CPU: 74954.8, 0.0092389/step Wall: 74954.8, 0.0092389/step, 8.28934 hours remaining, 3926.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46770000 1870.9306 10434.0986 6856.9866 95.4776 -81630.6873 804.3365 0.0000 0.0000 24532.5233 -37036.3341 311.7625 -61568.8574 -36857.7718 309.6314 -174.8306 -168.2340 350528.4519 4.1039 3.2985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46770000 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: 46770500 -59.1348 137.033 22.3759 137.033 194.122 53.3007 22.3759 53.3007 -218.361 GPRESSURE: 46770500 -12.6708 58.3029 -36.9494 90.484 97.9911 186.76 -168.221 48.1335 -164.068 PRESSAVG: 46770500 -25.7277 -40.0109 -21.2881 -40.0109 16.4958 36.4957 -21.2881 36.4957 39.5298 GPRESSAVG: 46770500 -23.323 -38.6282 -21.5333 -40.3548 17.6303 37.285 -19.2856 37.8812 39.4678 TIMING: 46770500 CPU: 74959.4, 0.00918562/step Wall: 74959.4, 0.00918562/step, 8.24027 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46770500 1947.6602 10434.5413 6877.6955 92.9983 -81241.5144 515.0014 0.0000 0.0000 24319.8250 -37053.7927 309.0595 -61373.6177 -36883.3422 310.0315 -27.7915 -26.2491 351659.0403 10.0993 11.2584 LDB: ============= START OF LOAD BALANCING ============== 74961.9 LDB: ============== END OF LOAD BALANCING =============== 74961.9 LDB: =============== DONE WITH MIGRATION ================ 74961.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74962.3 LDB: Largest compute 3084 load 0.043790 is 13.3% of average load 0.328892 LDB: Average compute 0.011234 is 3.4% of average load 0.328892 LDB: TIME 74962.3 LOAD: AVG 0.328892 MAX 0.3486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74962.3 LOAD: AVG 0.328892 MAX 0.3486 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74962.3 LOAD: AVG 0.328892 MAX 0.346468 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74962.3 LDB: =============== DONE WITH MIGRATION ================ 74962.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46771000 -87.4839 143.742 234.699 143.742 -115.169 -36.9794 234.699 -36.9794 155.733 GPRESSURE: 46771000 -99.1963 230.749 344.356 174.403 -108.275 -146.857 121.192 63.0782 170.646 PRESSAVG: 46771000 26.6583 -36.0368 -5.68725 -36.0368 -13.6934 27.2322 -5.68725 27.2322 -3.62495 GPRESSAVG: 46771000 26.3118 -34.7911 -4.87312 -35.1281 -13.9204 26.1756 -5.07978 27.4467 -2.70506 TIMING: 46771000 CPU: 74964.1, 0.00924551/step Wall: 74964.1, 0.00924551/step, 8.29271 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46771000 1916.5489 10464.2440 6931.0605 99.7031 -81534.4450 531.0462 0.0000 0.0000 24404.0753 -37187.7670 310.1302 -61591.8423 -37009.4738 310.5590 -15.6399 -12.2748 349033.7789 3.1133 3.2288 PRESSURE: 46771500 39.4407 -120.461 -97.3698 -120.461 -306.664 100.083 -97.3698 100.083 205.974 GPRESSURE: 46771500 -48.4304 -29.7397 -99.2272 -111.95 -157.673 131.226 -174.782 -13.1167 139.953 PRESSAVG: 46771500 16.548 -14.9506 -34.9754 -14.9506 56.4714 32.5486 -34.9754 32.5486 -8.17375 GPRESSAVG: 46771500 17.8225 -14.7777 -35.7327 -15.4148 57.6286 32.0393 -37.5739 33.7246 -6.80318 TIMING: 46771500 CPU: 74968.7, 0.00930032/step Wall: 74968.7, 0.00930032/step, 8.34058 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46771500 1951.3624 10349.8998 6919.9512 94.7298 -82086.3259 947.9612 0.0000 0.0000 24446.1367 -37376.2849 310.6647 -61822.4216 -37194.6057 309.4839 -20.4163 -22.0500 350241.3374 21.6152 22.8826 PRESSURE: 46772000 183.292 -120.293 -91.2195 -120.293 679.205 -334.499 -91.2195 -334.499 342.79 GPRESSURE: 46772000 178.495 191.374 -143.139 -269.578 838.472 -242.17 -44.2948 -354.108 275.026 PRESSAVG: 46772000 69.0119 -6.59381 52.459 -6.59381 9.41955 -81.0087 52.459 -81.0087 4.77615 GPRESSAVG: 46772000 67.9653 -5.30002 53.9429 -6.09293 10.1739 -80.3842 51.9675 -79.4382 4.27479 TIMING: 46772000 CPU: 74973.3, 0.00922762/step Wall: 74973.3, 0.00922762/step, 8.2741 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46772000 1877.9487 10423.1509 6917.0050 100.6097 -81664.7321 682.3003 0.0000 0.0000 24145.7151 -37518.0025 306.8469 -61663.7176 -37335.6005 309.5336 401.7625 430.6645 349138.3055 27.7359 27.4713 LDB: ============= START OF LOAD BALANCING ============== 74976.7 LDB: ============== END OF LOAD BALANCING =============== 74976.7 LDB: =============== DONE WITH MIGRATION ================ 74976.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74977.1 LDB: Largest compute 3083 load 0.044863 is 13.6% of average load 0.329273 LDB: Average compute 0.011242 is 3.4% of average load 0.329273 LDB: TIME 74977.1 LOAD: AVG 0.329273 MAX 0.355529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74977.1 LOAD: AVG 0.329273 MAX 0.355529 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74977.1 LOAD: AVG 0.329273 MAX 0.347066 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74977.1 LDB: =============== DONE WITH MIGRATION ================ 74977.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46772500 238.566 -186.792 -146.539 -186.792 317.468 125.381 -146.539 125.381 1.45699 GPRESSURE: 46772500 246.975 -31.4068 -69.3162 -84.2525 259.967 33.1832 78.5523 201.057 43.3197 PRESSAVG: 46772500 -9.29202 -2.87452 2.33814 -2.87452 -18.8517 8.5678 2.33814 8.5678 -9.96713 GPRESSAVG: 46772500 -10.8596 -4.48637 3.01478 -2.73013 -19.8295 7.93164 2.9873 8.29244 -9.41107 TIMING: 46772500 CPU: 74977.9, 0.00923278/step Wall: 74977.9, 0.00923278/step, 8.27744 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46772500 1878.3130 10372.3148 6910.1319 91.8538 -81778.2554 803.7965 0.0000 0.0000 24531.6629 -37190.1826 311.7516 -61721.8455 -37002.3960 309.6718 185.8304 183.4204 349800.7231 -12.7036 -13.3667 PRESSURE: 46773000 56.6017 -328.755 -367.811 -328.755 59.304 -238.402 -367.811 -238.402 -544.744 GPRESSURE: 46773000 -165.745 -376.165 -287.463 -251.715 168.603 -287.581 -253.069 -296.261 -371.839 PRESSAVG: 46773000 20.6202 9.02125 -54.2667 9.02125 -6.94045 -38.5005 -54.2667 -38.5005 -14.9634 GPRESSAVG: 46773000 20.9955 7.28208 -53.3371 8.8752 -7.39385 -37.4396 -52.7024 -36.5778 -14.2488 TIMING: 46773000 CPU: 74982.5, 0.00919614/step Wall: 74982.5, 0.00919614/step, 8.24332 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46773000 1886.2379 10535.2129 6896.8910 99.9255 -81667.9772 622.6337 0.0000 0.0000 24522.8339 -37104.2423 311.6394 -61627.0761 -36924.2020 310.0756 -142.9462 -122.9938 350001.8465 -0.4279 -0.2157 PRESSURE: 46773500 -364.609 364.01 -42.8447 364.01 -314.465 233.227 -42.8447 233.227 -250.254 GPRESSURE: 46773500 -288.408 369.851 -41.4321 118.105 -287.413 248.683 21.7816 186.136 -214.061 PRESSAVG: 46773500 13.8075 -34.8247 -72.6637 -34.8247 -31.5538 -17.6925 -72.6637 -17.6925 -1.98331 GPRESSAVG: 46773500 13.6199 -34.5688 -73.8707 -33.6618 -31.4989 -16.0865 -74.7989 -18.2667 -2.00875 TIMING: 46773500 CPU: 74987.2, 0.00924379/step Wall: 74987.2, 0.00924379/step, 8.28475 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46773500 1900.3040 10531.7024 6894.6004 97.7663 -81632.0569 677.2526 0.0000 0.0000 24336.4452 -37193.9862 309.2707 -61530.4313 -37020.5222 310.1646 -309.7758 -263.2938 350053.8656 -6.5765 -6.6293 LDB: ============= START OF LOAD BALANCING ============== 74991.5 LDB: ============== END OF LOAD BALANCING =============== 74991.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74991.5 LDB: ============= START OF LOAD BALANCING ============== 74991.8 LDB: Largest compute 3084 load 0.044192 is 13.4% of average load 0.328604 LDB: Average compute 0.011212 is 3.4% of average load 0.328604 LDB: TIME 74991.8 LOAD: AVG 0.328604 MAX 0.350804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 74991.9 LOAD: AVG 0.328604 MAX 0.350804 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 74991.9 LOAD: AVG 0.328604 MAX 0.345955 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 74991.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74991.9 PRESSURE: 46774000 -287.29 -79.631 245.575 -79.631 74.3433 -187.892 245.575 -187.892 -170.328 GPRESSURE: 46774000 -162.49 67.0859 298.49 -37.9572 -57.9264 -130.365 373.966 -31.195 -103.689 PRESSAVG: 46774000 -43.4234 15.0418 -16.6973 15.0418 60.4385 -56.3908 -16.6973 -56.3908 15.1324 GPRESSAVG: 46774000 -43.2397 16.397 -16.4981 15.1326 59.1745 -56.226 -17.1307 -57.0795 14.0084 TIMING: 46774000 CPU: 74991.8, 0.00925946/step Wall: 74991.8, 0.00925946/step, 8.29751 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46774000 1921.5077 10369.8313 6882.1426 93.5011 -81471.6776 755.9886 0.0000 0.0000 24368.9645 -37079.7419 309.6840 -61448.7064 -36904.1073 310.3827 -127.7583 -108.0352 352715.3990 10.7158 9.9811 PRESSURE: 46774500 245.122 55.1738 -34.4412 55.1738 802.247 71.3532 -34.4412 71.3532 -310.011 GPRESSURE: 46774500 270.243 -93.6566 -63.2155 70.8624 874.596 67.4547 115.474 181.162 -341.613 PRESSAVG: 46774500 -7.4461 -40.7916 -89.233 -40.7916 22.6512 -26.4813 -89.233 -26.4813 17.8057 GPRESSAVG: 46774500 -8.24897 -40.703 -89.8144 -41.605 22.0673 -25.9114 -90.103 -25.7104 17.5876 TIMING: 46774500 CPU: 74996.4, 0.00920766/step Wall: 74996.4, 0.00920765/step, 8.2498 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46774500 1934.2455 10410.0179 6878.2486 90.8549 -81747.2885 781.0821 0.0000 0.0000 24363.7127 -37289.1267 309.6172 -61652.8394 -37109.1886 310.0001 245.7861 267.7419 349009.9550 11.0036 10.4686 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 -97.8578 -85.7143 537 -85.7143 -96.9866 21.5163 537 21.5163 -400.958 GPRESSURE: 46775000 -185.42 -77.6987 433.932 -103.007 47.3059 3.72094 245.574 16.2773 -422.305 PRESSAVG: 46775000 7.60123 -7.13782 -8.97752 -7.13782 31.5251 15.1048 -8.97752 15.1048 -5.87736 GPRESSAVG: 46775000 7.09713 -6.3976 -11.2015 -7.88449 32.2651 15.0048 -9.40439 13.704 -4.27798 TIMING: 46775000 CPU: 75001, 0.00924318/step Wall: 75001, 0.00924318/step, 8.28035 hours remaining, 3926.589844 MB of memory 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 1952.3100 10543.9506 6902.8170 91.8857 -81649.1504 533.0262 0.0000 0.0000 24299.0640 -37326.0970 308.7957 -61625.1610 -37144.8902 309.1464 -198.6008 -186.8061 349288.0435 11.0830 11.6947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46775000 LDB: ============= START OF LOAD BALANCING ============== 75006.2 LDB: ============== END OF LOAD BALANCING =============== 75006.2 LDB: =============== DONE WITH MIGRATION ================ 75006.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75006.6 LDB: Largest compute 282 load 0.042771 is 13.1% of average load 0.327288 LDB: Average compute 0.011212 is 3.4% of average load 0.327288 LDB: TIME 75006.6 LOAD: AVG 0.327288 MAX 0.35713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75006.6 LOAD: AVG 0.327288 MAX 0.35713 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75006.6 LOAD: AVG 0.327288 MAX 0.344428 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75006.6 LDB: =============== DONE WITH MIGRATION ================ 75006.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46775500 -92.4388 -196.533 -40.5216 -196.533 336.085 -72.176 -40.5216 -72.176 -157.532 GPRESSURE: 46775500 40.659 -159.125 149.834 -232.616 225.685 28.4553 -112.844 -116.211 -136.002 PRESSAVG: 46775500 -59.3782 -2.64728 2.34291 -2.64728 9.68225 1.49699 2.34291 1.49699 -8.30079 GPRESSAVG: 46775500 -59.5401 -2.37715 3.52911 -0.407532 7.85095 0.86218 0.333656 2.9748 -7.68143 TIMING: 46775500 CPU: 75005.6, 0.00922654/step Wall: 75005.6, 0.00922654/step, 8.26416 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46775500 1940.7696 10465.1682 6804.6089 99.1759 -81467.5217 746.6287 0.0000 0.0000 24115.4563 -37295.7141 306.4624 -61411.1704 -37117.7251 308.9182 28.7045 43.4474 350603.1245 -19.3322 -19.7902 PRESSURE: 46776000 -248.379 192.034 105.085 192.034 18.9194 59.5271 105.085 59.5271 43.0059 GPRESSURE: 46776000 -165.091 202.226 96.6669 211.059 69.3546 -29.1286 95.095 -86.3248 25.2162 PRESSAVG: 46776000 -36.6205 30.7489 -24.201 30.7489 109.335 -36.3244 -24.201 -36.3244 -0.0722362 GPRESSAVG: 46776000 -35.7715 28.1769 -22.8816 28.5385 108.628 -35.6758 -25.2116 -35.7843 -2.74619 TIMING: 46776000 CPU: 75010.2, 0.00922759/step Wall: 75010.2, 0.00922759/step, 8.26382 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46776000 1826.8739 10389.1638 6851.8391 102.1676 -81421.1071 582.1228 0.0000 0.0000 24433.0694 -37235.8705 310.4986 -61668.9399 -37056.1224 308.9837 -62.1512 -23.5068 350031.4185 24.2140 23.3702 PRESSURE: 46776500 499.611 -204.718 140.675 -204.718 -429.997 190.187 140.675 190.187 446.511 GPRESSURE: 46776500 519.887 -173.393 219.936 -146.51 -465.011 57.2741 -17.7146 95.6532 486.779 PRESSAVG: 46776500 -77.6257 80.7761 -47.2401 80.7761 30.8576 -96.5052 -47.2401 -96.5052 10.5134 GPRESSAVG: 46776500 -77.1682 80.0057 -45.0876 80.067 30.6764 -96.5967 -46.9251 -96.2326 10.1652 TIMING: 46776500 CPU: 75014.9, 0.00924114/step Wall: 75014.9, 0.00924114/step, 8.27467 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46776500 1877.5122 10335.4507 6901.9759 98.4839 -81281.8036 435.3470 0.0000 0.0000 24446.5377 -37186.4962 310.6698 -61633.0339 -37015.6948 308.7527 172.0417 180.5519 350522.5809 -12.0849 -12.1089 LDB: ============= START OF LOAD BALANCING ============== 75021 LDB: ============== END OF LOAD BALANCING =============== 75021 LDB: =============== DONE WITH MIGRATION ================ 75021 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75021.4 LDB: Largest compute 458 load 0.043058 is 13.1% of average load 0.328286 LDB: Average compute 0.011222 is 3.4% of average load 0.328286 LDB: TIME 75021.4 LOAD: AVG 0.328286 MAX 0.359004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75021.4 LOAD: AVG 0.328286 MAX 0.359004 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75021.4 LOAD: AVG 0.328286 MAX 0.346043 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75021.4 LDB: =============== DONE WITH MIGRATION ================ 75021.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46777000 -45.2892 -438.407 419.922 -438.407 -188.697 -17.9103 419.922 -17.9103 -63.362 GPRESSURE: 46777000 -14.8833 -192.195 253.653 -457.391 -107.244 -241.805 488.745 156.968 -179.645 PRESSAVG: 46777000 0.982271 23.71 73.3354 23.71 -49.7387 -9.713 73.3354 -9.713 -7.76511 GPRESSAVG: 46777000 2.82448 24.5385 71.1118 24.2971 -49.8133 -10.315 74.3657 -11.3036 -7.35387 TIMING: 46777000 CPU: 75019.5, 0.00929446/step Wall: 75019.5, 0.00929446/step, 8.32112 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46777000 1908.1905 10529.2252 6906.4445 85.9138 -81552.5791 729.8848 0.0000 0.0000 24175.7677 -37217.1525 307.2288 -61392.9202 -37037.5246 309.7828 -99.1161 -100.5906 351093.7137 -18.8405 -18.1142 PRESSURE: 46777500 208.891 13.3097 108.243 13.3097 662.527 -197.517 108.243 -197.517 -602.02 GPRESSURE: 46777500 158.559 -152.939 53.1028 -89.0112 715.334 -255.246 45.1505 -256.483 -433.499 PRESSAVG: 46777500 28.8337 -15.966 56.1079 -15.966 -7.35856 32.3685 56.1079 32.3685 6.21098 GPRESSAVG: 46777500 29.7842 -18.2095 58.1069 -17.8575 -10.3784 33.5975 56.0362 33.1496 6.25711 TIMING: 46777500 CPU: 75024.1, 0.00919613/step Wall: 75024.1, 0.00919613/step, 8.23181 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46777500 1849.4786 10440.8890 6856.5357 92.1203 -81427.0683 543.0377 0.0000 0.0000 24510.1089 -37134.8981 311.4777 -61645.0070 -36947.6946 309.5456 89.7993 146.7981 350209.5610 9.2287 8.5543 PRESSURE: 46778000 178.8 207.98 -94.8954 207.98 391.601 31.1832 -94.8954 31.1832 567.312 GPRESSURE: 46778000 213.008 176.583 -93.3096 228.81 427.849 68.3198 -126.138 -50.3757 579.169 PRESSAVG: 46778000 -43.2508 30.7682 29.4515 30.7682 45.3526 -7.64239 29.4515 -7.64239 26.5085 GPRESSAVG: 46778000 -43.7601 28.7456 30.5131 32.1435 46.4767 -7.32931 28.3197 -9.24238 26.3984 TIMING: 46778000 CPU: 75028.7, 0.00922345/step Wall: 75028.7, 0.00922345/step, 8.25499 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46778000 1882.5942 10452.7728 6914.3214 87.9906 -81612.2208 804.8050 0.0000 0.0000 24304.2596 -37165.4770 308.8617 -61469.7367 -36989.4456 309.3161 379.2375 406.6753 349745.9193 9.5367 9.7050 PRESSURE: 46778500 205.352 144.839 83.0675 144.839 -648.177 -141.832 83.0675 -141.832 519.37 GPRESSURE: 46778500 257.741 36.2618 65.9532 233.172 -616.145 -2.5451 -40.234 -107.777 454.488 PRESSAVG: 46778500 -6.4706 -0.681005 41.1336 -0.681005 32.5242 30.1585 41.1336 30.1585 -22.1798 GPRESSAVG: 46778500 -5.83722 -1.36025 42.641 -0.309717 31.5541 30.7012 40.5769 30.3715 -22.1585 TIMING: 46778500 CPU: 75033.3, 0.00922682/step Wall: 75033.3, 0.00922682/step, 8.25673 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46778500 1886.4566 10372.3432 6855.2967 92.7415 -81753.6104 943.4269 0.0000 0.0000 24329.6129 -37273.7327 309.1839 -61603.3456 -37103.6973 308.8075 25.5152 32.0278 350632.0493 1.2913 1.1861 LDB: ============= START OF LOAD BALANCING ============== 75035.8 LDB: ============== END OF LOAD BALANCING =============== 75035.8 LDB: =============== DONE WITH MIGRATION ================ 75035.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75036.2 LDB: Largest compute 590 load 0.044888 is 13.7% of average load 0.328387 LDB: Average compute 0.011204 is 3.4% of average load 0.328387 LDB: TIME 75036.2 LOAD: AVG 0.328387 MAX 0.35992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75036.2 LOAD: AVG 0.328387 MAX 0.35992 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75036.2 LOAD: AVG 0.328387 MAX 0.345405 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75036.2 LDB: =============== DONE WITH MIGRATION ================ 75036.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46779000 44.5784 -147.874 -101.455 -147.874 -264.454 242.645 -101.455 242.645 -138.832 GPRESSURE: 46779000 79.0865 -100.158 49.9325 -54.4014 -216.344 349.363 -240.377 126.359 -186.969 PRESSAVG: 46779000 18.5135 -21.8447 47.1863 -21.8447 19.2722 -11.2048 47.1863 -11.2048 9.97495 GPRESSAVG: 46779000 17.6956 -20.1668 48.6243 -22.4384 21.6678 -11.4894 46.5252 -11.9909 9.85514 TIMING: 46779000 CPU: 75038, 0.00926997/step Wall: 75038, 0.00926997/step, 8.29405 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46779000 1842.6720 10390.7046 6915.7972 88.1696 -81608.6741 789.3557 0.0000 0.0000 24715.3141 -36866.6609 314.0854 -61581.9750 -36680.6388 310.4927 -119.5693 -108.0754 351856.6092 15.9202 16.4062 PRESSURE: 46779500 -766.786 -121.969 175.897 -121.969 201.371 190.037 175.897 190.037 140.666 GPRESSURE: 46779500 -683.254 -34.7727 36.5947 79.8033 141.382 55.3477 335.344 48.3425 116.219 PRESSAVG: 46779500 32.5936 28.262 -7.63391 28.262 25.238 16.4521 -7.63391 16.4521 -3.06195 GPRESSAVG: 46779500 33.7685 27.8725 -7.13084 28.8449 25.6904 18.501 -8.8652 15.3098 -2.71436 TIMING: 46779500 CPU: 75042.6, 0.00924507/step Wall: 75042.6, 0.00924507/step, 8.27049 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46779500 1900.4512 10450.6748 6874.1924 90.5937 -81589.2788 679.9038 0.0000 0.0000 24467.5179 -37125.9451 310.9364 -61593.4630 -36947.2426 310.6422 -141.5831 -141.8846 351494.1519 18.2566 18.9149 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 122.138 -238.605 76.4642 -238.605 -226.79 132.302 76.4642 132.302 -209.212 GPRESSURE: 46780000 226.756 -133.292 -44.5274 -213.633 -314.733 242.238 97.7886 -41.3711 -210.548 PRESSAVG: 46780000 -50.4116 22.5974 4.1587 22.5974 -2.43263 37.363 4.1587 37.363 -28.4306 GPRESSAVG: 46780000 -51.7978 23.2014 3.72006 20.1285 -2.91406 35.8733 3.78542 37.8746 -29.467 TIMING: 46780000 CPU: 75047.2, 0.00921115/step Wall: 75047.2, 0.00921115/step, 8.23886 hours remaining, 3926.589844 MB of memory 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 1916.0896 10408.8231 6851.9719 83.7249 -81425.8028 625.5520 0.0000 0.0000 24446.7110 -37092.9302 310.6720 -61539.6413 -36910.5689 310.9391 -104.6209 -99.5082 348960.7858 -27.0916 -28.0596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46780000 LDB: ============= START OF LOAD BALANCING ============== 75050.6 LDB: ============== END OF LOAD BALANCING =============== 75050.6 LDB: =============== DONE WITH MIGRATION ================ 75050.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75051 LDB: Largest compute 3084 load 0.042677 is 12.9% of average load 0.329821 LDB: Average compute 0.011264 is 3.4% of average load 0.329821 LDB: TIME 75051 LOAD: AVG 0.329821 MAX 0.355469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75051 LOAD: AVG 0.329821 MAX 0.355469 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75051 LOAD: AVG 0.329821 MAX 0.347594 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75051 LDB: =============== DONE WITH MIGRATION ================ 75051 Info: useSync: 1 useProxySync: 0 PRESSURE: 46780500 -236.842 90.0514 -225.597 90.0514 -560.636 -29.2522 -225.597 -29.2522 222.679 GPRESSURE: 46780500 -281.974 5.00281 -144.38 144.807 -388.323 39.551 -50.2646 140.035 136.991 PRESSAVG: 46780500 2.29399 -7.55327 -4.97694 -7.55327 -48.0283 19.9264 -4.97694 19.9264 16.7211 GPRESSAVG: 46780500 1.69964 -9.93844 -4.61445 -8.89056 -47.3277 22.6233 -5.24809 17.7396 16.8853 TIMING: 46780500 CPU: 75051.8, 0.00927279/step Wall: 75051.8, 0.00927279/step, 8.29271 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46780500 1908.1130 10382.4995 6878.7753 97.0754 -81574.5519 591.2304 0.0000 0.0000 24424.5357 -37292.3226 310.3902 -61716.8583 -37105.8225 310.4443 -191.5995 -177.7688 350230.8315 -9.6711 -9.5809 PRESSURE: 46781000 2.4858 364.208 36.4596 364.208 16.3989 -259.65 36.4596 -259.65 275.397 GPRESSURE: 46781000 -162.318 363.054 -56.3966 217.062 46.597 -230.047 33.5611 -383.62 501.454 PRESSAVG: 46781000 28.4331 -11.2958 -24.9187 -11.2958 -60.5303 -35.6049 -24.9187 -35.6049 5.77552 GPRESSAVG: 46781000 26.7977 -10.6331 -24.0635 -12.2603 -58.3675 -35.2265 -24.4706 -35.1461 5.05322 TIMING: 46781000 CPU: 75056.5, 0.00931286/step Wall: 75056.5, 0.00931286/step, 8.32725 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46781000 1937.0004 10462.8873 6845.0048 90.3685 -82006.9686 1120.0296 0.0000 0.0000 24420.9650 -37130.7129 310.3448 -61551.6779 -36958.9135 308.8687 98.0940 128.5777 349916.2765 -8.7739 -8.8389 PRESSURE: 46781500 184.399 35.1892 356.88 35.1892 -258.26 -142.064 356.88 -142.064 44.6388 GPRESSURE: 46781500 267.242 16.9297 252.959 -1.53188 -214.248 49.8284 501.676 -7.56229 -19.7962 PRESSAVG: 46781500 19.5933 15.1894 -18.5256 15.1894 0.153885 -24.3361 -18.5256 -24.3361 5.23246 GPRESSAVG: 46781500 18.5856 15.8805 -18.2064 16.0639 -0.449343 -26.3716 -17.8985 -21.3444 6.30731 TIMING: 46781500 CPU: 75061.1, 0.00927415/step Wall: 75061.1, 0.00927415/step, 8.29135 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46781500 1909.5762 10329.9392 6884.3235 93.0351 -81772.4040 778.6713 0.0000 0.0000 24395.4004 -37381.4582 310.0199 -61776.8586 -37201.9375 310.0811 -9.7405 11.0659 349895.1125 8.3265 8.1479 LDB: ============= START OF LOAD BALANCING ============== 75065.5 LDB: ============== END OF LOAD BALANCING =============== 75065.5 LDB: =============== DONE WITH MIGRATION ================ 75065.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75065.8 LDB: Largest compute 458 load 0.043067 is 13.1% of average load 0.328487 LDB: Average compute 0.011236 is 3.4% of average load 0.328487 LDB: TIME 75065.8 LOAD: AVG 0.328487 MAX 0.352442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75065.8 LOAD: AVG 0.328487 MAX 0.352442 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75065.8 LOAD: AVG 0.328487 MAX 0.345897 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75065.8 LDB: =============== DONE WITH MIGRATION ================ 75065.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46782000 56.858 175.294 -97.0512 175.294 91.2583 178.318 -97.0512 178.318 125.514 GPRESSURE: 46782000 27.1667 203.832 -44.6488 68.259 204.225 320.448 -161.914 170.167 127.177 PRESSAVG: 46782000 5.99757 -59.9081 50.5652 -59.9081 2.21963 -18.5635 50.5652 -18.5635 -14.2383 GPRESSAVG: 46782000 4.12263 -59.7311 50.6312 -59.1235 1.94868 -16.6115 50.0857 -20.5622 -12.6925 TIMING: 46782000 CPU: 75065.8, 0.00927242/step Wall: 75065.8, 0.00927242/step, 8.28852 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46782000 1869.0441 10513.4170 6878.1403 96.1977 -81666.5041 651.6705 0.0000 0.0000 24450.4508 -37207.5837 310.7195 -61658.0345 -37032.5717 308.9392 91.2101 119.5228 350285.6249 -2.0070 -2.2071 PRESSURE: 46782500 -167.524 26.2538 -160.453 26.2538 -0.531583 -150.944 -160.453 -150.944 126.558 GPRESSURE: 46782500 -171.472 39.7469 -125.302 72.5865 103.403 -114.881 -175.088 -42.8875 57.1671 PRESSAVG: 46782500 -20.3438 -6.79319 1.2288 -6.79319 70.3142 25.1785 1.2288 25.1785 -12.9523 GPRESSAVG: 46782500 -18.8751 -7.15413 1.66018 -8.35495 69.6431 24.6343 1.80747 25.9253 -14.7576 TIMING: 46782500 CPU: 75070.4, 0.00923441/step Wall: 75070.4, 0.00923441/step, 8.25326 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46782500 1929.7456 10305.3553 6916.7977 88.9072 -81410.8723 588.8917 0.0000 0.0000 24355.4579 -37225.7167 309.5123 -61581.1746 -37049.2754 309.7595 -13.8325 -3.6340 350498.0404 12.3394 12.0035 PRESSURE: 46783000 -690.462 544.937 -167.493 544.937 165.481 289.545 -167.493 289.545 -293.131 GPRESSURE: 46783000 -585.092 507.402 -47.8936 499.668 49.0457 229.333 -32.5561 405.233 -210.569 PRESSAVG: 46783000 14.2785 41.4832 -6.66303 41.4832 46.9341 5.69381 -6.66303 5.69381 -9.48274 GPRESSAVG: 46783000 12.9508 40.9587 -5.46975 40.492 46.4865 5.72124 -5.72474 5.98637 -8.61798 TIMING: 46783000 CPU: 75075.1, 0.00934488/step Wall: 75075.1, 0.00934488/step, 8.35069 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46783000 1930.9691 10420.1700 6883.9989 95.0984 -81572.8001 561.9811 0.0000 0.0000 24365.7144 -37314.8683 309.6427 -61680.5827 -37132.7671 309.7838 -272.7042 -248.8717 350349.6211 17.2433 16.9398 LDB: ============= START OF LOAD BALANCING ============== 75080.3 LDB: ============== END OF LOAD BALANCING =============== 75080.3 LDB: =============== DONE WITH MIGRATION ================ 75080.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75080.7 LDB: Largest compute 3084 load 0.044194 is 13.4% of average load 0.329733 LDB: Average compute 0.011261 is 3.4% of average load 0.329733 LDB: TIME 75080.7 LOAD: AVG 0.329733 MAX 0.357295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75080.7 LOAD: AVG 0.329733 MAX 0.357295 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75080.7 LOAD: AVG 0.329733 MAX 0.347458 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75080.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75080.7 PRESSURE: 46783500 299.201 -38.1246 451.541 -38.1246 -221.38 -157.859 451.541 -157.859 82.5813 GPRESSURE: 46783500 256.85 -11.6624 558.988 -91.1128 -159.147 -123.117 239.331 -29.3392 79.0906 PRESSAVG: 46783500 52.4072 1.54728 23.2188 1.54728 -49.0043 37.118 23.2188 37.118 -14.9255 GPRESSAVG: 46783500 51.9778 2.18699 22.7239 3.87308 -49.1427 37.3307 22.7799 36.4807 -15.4732 TIMING: 46783500 CPU: 75079.7, 0.00926772/step Wall: 75079.7, 0.00926772/step, 8.28045 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46783500 1924.6557 10518.6403 6849.9052 98.4204 -81395.2880 485.7602 0.0000 0.0000 24393.6637 -37124.2426 309.9979 -61517.9062 -36936.7560 309.5316 53.4673 58.9309 350342.3421 -3.8409 -4.2127 PRESSURE: 46784000 -148.508 31.3811 -432.775 31.3811 214.843 245.614 -432.775 245.614 -463.527 GPRESSURE: 46784000 -9.82399 -86.791 -255.757 63.7234 15.0033 386.517 -252.727 278.853 -338.894 PRESSAVG: 46784000 26.247 7.06144 26.7378 7.06144 -34.589 -5.36004 26.7378 -5.36004 13.0896 GPRESSAVG: 46784000 25.3695 6.80036 26.8523 7.41931 -34.5839 -6.45746 26.2759 -5.16835 12.7177 TIMING: 46784000 CPU: 75084.3, 0.00926925/step Wall: 75084.3, 0.00926925/step, 8.28053 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46784000 1927.3089 10510.4708 6856.1152 97.4631 -81498.3633 495.1935 0.0000 0.0000 24392.0380 -37219.7738 309.9772 -61611.8118 -37042.5021 309.9759 -132.3972 -111.2384 349730.7986 1.5825 1.1678 PRESSURE: 46784500 -6.73981 -205.793 97.5358 -205.793 -419.688 7.38791 97.5358 7.38791 154.803 GPRESSURE: 46784500 11.5287 -102.489 91.8153 -191.148 -417.026 -71.4202 133.428 14.0991 213.91 PRESSAVG: 46784500 3.48127 52.4818 57.8801 52.4818 43.6912 -8.53168 57.8801 -8.53168 -16.343 GPRESSAVG: 46784500 1.60773 53.3587 58.3767 52.7014 45.4311 -8.17282 55.5066 -9.9654 -15.6191 TIMING: 46784500 CPU: 75088.9, 0.0092314/step Wall: 75088.9, 0.0092314/step, 8.24543 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46784500 1864.5112 10455.9642 6913.8519 100.0598 -81055.6559 293.0297 0.0000 0.0000 24259.9262 -37168.3130 308.2983 -61428.2392 -36979.3676 310.1354 -90.5415 -63.8623 349900.9687 10.2765 10.4732 LDB: ============= START OF LOAD BALANCING ============== 75095.1 LDB: ============== END OF LOAD BALANCING =============== 75095.1 LDB: =============== DONE WITH MIGRATION ================ 75095.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75095.4 LDB: Largest compute 3084 load 0.044351 is 13.4% of average load 0.329900 LDB: Average compute 0.011244 is 3.4% of average load 0.329900 LDB: TIME 75095.5 LOAD: AVG 0.3299 MAX 0.360343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75095.5 LOAD: AVG 0.3299 MAX 0.360343 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75095.5 LOAD: AVG 0.3299 MAX 0.347642 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75095.5 LDB: =============== DONE WITH MIGRATION ================ 75095.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46785000 WRITING COORDINATES TO RESTART FILE AT STEP 46785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46785000 -451.444 -2.15977 68.2516 -2.15977 -260.945 -413.589 68.2516 -413.589 -381.873 GPRESSURE: 46785000 -310.315 -12.0595 192.293 229.231 -330.302 -425.246 -7.78117 -505.149 -394.977 PRESSAVG: 46785000 8.1393 -42.6403 -16.1355 -42.6403 35.3389 5.98573 -16.1355 5.98573 -2.1146 GPRESSAVG: 46785000 9.51887 -44.4917 -16.1557 -43.1324 34.5165 7.02252 -17.8668 4.26615 -3.55566 TIMING: 46785000 CPU: 75093.6, 0.00925677/step Wall: 75093.6, 0.00925677/step, 8.26681 hours remaining, 3926.589844 MB of memory 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 1901.1673 10430.2093 6844.5540 96.7517 -81194.6769 636.2307 0.0000 0.0000 24354.6993 -36931.0646 309.5027 -61285.7639 -36753.2218 310.5532 -364.7543 -345.1979 351073.9257 13.7879 13.4933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46785000 PRESSURE: 46785500 431.627 240.179 25.8985 240.179 -492.068 -165.582 25.8985 -165.582 59.4626 GPRESSURE: 46785500 435.485 275.474 136.452 240.619 -505.461 -117.151 163.962 -86.1759 121.723 PRESSAVG: 46785500 -14.5625 69.9062 -15.1111 69.9062 15.3158 24.868 -15.1111 24.868 -17.2131 GPRESSAVG: 46785500 -15.5177 69.1736 -16.5556 67.719 14.5858 25.5343 -13.5885 27.6772 -15.963 TIMING: 46785500 CPU: 75098.2, 0.00919644/step Wall: 75098.2, 0.00919644/step, 8.21166 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46785500 1850.8173 10492.0088 6832.9986 94.7737 -81303.4686 767.6549 0.0000 0.0000 24323.8986 -36941.3167 309.1113 -61265.2153 -36767.2882 310.4271 -0.3261 17.2487 351556.4716 -5.4866 -5.6317 PRESSURE: 46786000 120.133 432.837 100.719 432.837 146.919 -41.4989 100.719 -41.4989 81.2276 GPRESSURE: 46786000 97.9971 368.831 118.606 503.056 196.878 -71.8217 205.989 -84.9954 164.373 PRESSAVG: 46786000 11.3272 56.9586 27.8478 56.9586 42.4832 30.7104 27.8478 30.7104 -2.97943 GPRESSAVG: 46786000 12.3054 56.5792 28.1972 58.6895 42.3956 29.9443 25.8327 29.3581 -2.86369 TIMING: 46786000 CPU: 75102.8, 0.00922824/step Wall: 75102.8, 0.00922824/step, 8.23877 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46786000 1888.1336 10310.3571 6858.7325 91.9497 -81310.4205 673.5285 0.0000 0.0000 24454.2849 -37033.4342 310.7682 -61487.7191 -36862.4063 310.9624 116.0932 153.0826 349922.1517 16.9437 17.2791 PRESSURE: 46786500 347.334 25.1298 22.0312 25.1298 198.891 -52.0615 22.0312 -52.0615 -567.539 GPRESSURE: 46786500 339.356 3.95588 -24.7179 96.2131 339.236 -29.0872 112.825 -143.942 -608.684 PRESSAVG: 46786500 -31.2932 5.56914 22.8933 5.56914 -30.2646 -17.7726 22.8933 -17.7726 0.525078 GPRESSAVG: 46786500 -30.9878 6.71879 23.1409 6.59399 -30.0949 -15.6046 21.4057 -17.0789 1.90083 TIMING: 46786500 CPU: 75107.4, 0.00929785/step Wall: 75107.4, 0.00929785/step, 8.29962 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46786500 1881.2237 10445.2787 6874.7593 82.3306 -81713.6198 835.7360 0.0000 0.0000 24453.8145 -37140.4769 310.7623 -61594.2914 -36958.8212 310.6398 -7.1044 23.3024 351680.7288 -20.3442 -19.7273 LDB: ============= START OF LOAD BALANCING ============== 75109.9 LDB: ============== END OF LOAD BALANCING =============== 75109.9 LDB: =============== DONE WITH MIGRATION ================ 75109.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75110.3 LDB: Largest compute 798 load 0.045690 is 13.9% of average load 0.327952 LDB: Average compute 0.011181 is 3.4% of average load 0.327952 LDB: TIME 75110.3 LOAD: AVG 0.327952 MAX 0.353236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75110.3 LOAD: AVG 0.327952 MAX 0.353236 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75110.3 LOAD: AVG 0.327952 MAX 0.345687 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75110.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75110.3 PRESSURE: 46787000 197.967 125.606 37.2133 125.606 192.48 -485.598 37.2133 -485.598 -64.8821 GPRESSURE: 46787000 236.934 25.7407 91.2118 131.992 307.367 -356.366 115.72 -294.858 -164.371 PRESSAVG: 46787000 -6.83205 -47.1818 32.2167 -47.1818 15.5431 -20.9997 32.2167 -20.9997 14.7404 GPRESSAVG: 46787000 -6.49193 -47.7874 33.9477 -49.3723 14.0583 -22.3401 30.3282 -21.5991 15.0236 TIMING: 46787000 CPU: 75112.1, 0.00928621/step Wall: 75112.1, 0.0092862/step, 8.28794 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46787000 1849.8456 10522.0517 6803.3029 93.4297 -81827.3258 881.3769 0.0000 0.0000 24455.2756 -37222.0433 310.7808 -61677.3189 -37054.3616 309.8424 108.5217 126.6435 351406.7957 7.8171 7.5300 PRESSURE: 46787500 -225.606 -267.96 174.358 -267.96 -138.537 240.361 174.358 240.361 -620.997 GPRESSURE: 46787500 -151.182 -250.999 137.848 -436.679 -240.728 371.288 336.316 332.06 -538.987 PRESSAVG: 46787500 37.2976 -37.0003 -22.4778 -37.0003 25.5847 -0.310326 -22.4778 -0.310326 21.6669 GPRESSAVG: 46787500 38.9963 -35.9722 -21.9739 -36.7378 24.3542 0.47738 -20.6638 -0.229489 20.5344 TIMING: 46787500 CPU: 75116.7, 0.009243/step Wall: 75116.7, 0.009243/step, 8.24809 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46787500 1897.5071 10592.3166 6834.3124 93.0108 -81404.8074 472.2456 0.0000 0.0000 24476.2499 -37039.1650 311.0474 -61515.4149 -36862.6453 310.5646 -328.3801 -310.2992 351706.1309 28.1831 27.9617 PRESSURE: 46788000 201.53 120.362 211.825 120.362 -559.848 -38.0213 211.825 -38.0213 -284.977 GPRESSURE: 46788000 124.704 120.783 296.057 -7.89027 -501.7 -132.662 164.684 41.2539 -184.57 PRESSAVG: 46788000 -18.8641 -30.5705 33.7027 -30.5705 16.3452 2.48927 33.7027 2.48927 5.70463 GPRESSAVG: 46788000 -20.692 -30.2736 33.3527 -31.0712 16.8664 1.94281 34.6747 2.8556 5.64208 TIMING: 46788000 CPU: 75121.3, 0.0092554/step Wall: 75121.3, 0.0092554/step, 8.25788 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46788000 1913.2596 10408.4843 6855.2848 86.7737 -81402.6257 641.3323 0.0000 0.0000 24538.2557 -36959.2353 311.8353 -61497.4910 -36780.6304 310.3217 -214.4315 -187.1886 351805.7860 1.0619 0.6055 LDB: ============= START OF LOAD BALANCING ============== 75124.7 LDB: ============== END OF LOAD BALANCING =============== 75124.7 LDB: =============== DONE WITH MIGRATION ================ 75124.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75125.1 LDB: Largest compute 798 load 0.041791 is 12.8% of average load 0.327435 LDB: Average compute 0.011184 is 3.4% of average load 0.327435 LDB: TIME 75125.1 LOAD: AVG 0.327435 MAX 0.354386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75125.1 LOAD: AVG 0.327435 MAX 0.354386 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75125.1 LOAD: AVG 0.327435 MAX 0.344809 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75125.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75125.1 PRESSURE: 46788500 -68.9394 -14.8243 242.493 -14.8243 -14.6257 -203.05 242.493 -203.05 -416.374 GPRESSURE: 46788500 -79.9786 73.3303 246.918 -19.2631 -50.0891 -104.521 277.551 24.1673 -343.507 PRESSAVG: 46788500 -24.2634 52.8721 63.6763 52.8721 38.5365 33.9706 63.6763 33.9706 -5.09892 GPRESSAVG: 46788500 -25.3695 51.7563 64.0985 53.3299 37.0722 33.6549 64.0147 33.3582 -6.36007 TIMING: 46788500 CPU: 75125.9, 0.0092469/step Wall: 75125.9, 0.0092469/step, 8.249 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46788500 1912.2981 10388.7753 6916.0679 83.0390 -81657.7730 650.5620 0.0000 0.0000 24394.9344 -37312.0963 310.0140 -61707.0307 -37129.3128 310.0376 -166.6465 -157.8584 351041.9919 3.0581 1.7809 PRESSURE: 46789000 -397.157 -51.5938 -239.579 -51.5938 85.1907 41.3361 -239.579 41.3361 -705.926 GPRESSURE: 46789000 -371.652 -37.8977 -140.142 92.6944 -8.91041 9.1901 -31.2415 208.179 -581.511 PRESSAVG: 46789000 17.1385 -7.93685 59.8599 -7.93685 8.58793 0.861254 59.8599 0.861254 12.3753 GPRESSAVG: 46789000 16.7255 -7.81555 59.217 -6.60357 7.61486 -0.873931 59.6028 1.86046 11.9884 TIMING: 46789000 CPU: 75130.5, 0.00921335/step Wall: 75130.5, 0.00921335/step, 8.21779 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46789000 1953.6891 10423.7224 6851.3184 97.0164 -81429.2705 664.0393 0.0000 0.0000 24394.3505 -37045.1344 310.0066 -61439.4848 -36861.2573 310.0203 -339.2974 -320.6912 350657.5267 12.7006 12.1096 PRESSURE: 46789500 430.737 -256.151 74.806 -256.151 -141.374 -69.4896 74.806 -69.4896 -84.4879 GPRESSURE: 46789500 343.878 -101.168 83.0125 -455.158 -147.228 -4.43617 6.36934 123.899 40.1728 PRESSAVG: 46789500 2.72507 55.7638 67.5179 55.7638 0.204797 3.91716 67.5179 3.91716 -16.4158 GPRESSAVG: 46789500 3.51928 54.9845 68.7517 54.6567 -0.15201 5.44446 68.9527 2.56582 -17.8921 TIMING: 46789500 CPU: 75135.2, 0.00924655/step Wall: 75135.2, 0.00924655/step, 8.24612 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46789500 1927.3706 10454.1796 6850.7054 104.8001 -81772.0489 783.2705 0.0000 0.0000 24616.9576 -37034.7651 312.8355 -61651.7227 -36859.7237 310.2322 68.2918 78.9409 351766.3974 -4.4953 -4.8416 LDB: ============= START OF LOAD BALANCING ============== 75139.5 LDB: ============== END OF LOAD BALANCING =============== 75139.5 LDB: =============== DONE WITH MIGRATION ================ 75139.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75139.9 LDB: Largest compute 3084 load 0.041329 is 12.6% of average load 0.329000 LDB: Average compute 0.011241 is 3.4% of average load 0.329000 LDB: TIME 75139.9 LOAD: AVG 0.329 MAX 0.354981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75139.9 LOAD: AVG 0.329 MAX 0.354981 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75139.9 LOAD: AVG 0.329 MAX 0.346812 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75139.9 LDB: =============== DONE WITH MIGRATION ================ 75139.9 Info: useSync: 1 useProxySync: 0 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 26.3954 -32.2761 353.986 -32.2761 -449.238 82.3257 353.986 82.3257 -63.6115 GPRESSURE: 46790000 21.9129 -10.3136 236.363 -157.824 -421.824 25.0524 411.002 155.14 -18.9828 PRESSAVG: 46790000 34.5038 23.8561 -25.782 23.8561 -14.9848 29.3138 -25.782 29.3138 27.551 GPRESSAVG: 46790000 35.0247 23.0245 -27.9683 25.4287 -14.901 27.8174 -26.6961 29.4971 27.6092 TIMING: 46790000 CPU: 75139.8, 0.00932939/step Wall: 75139.8, 0.00932939/step, 8.3187 hours remaining, 3926.589844 MB of memory 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 1924.7780 10369.4314 6889.7436 92.8892 -81542.3662 520.7794 0.0000 0.0000 24494.1217 -37250.6228 311.2745 -61744.7445 -37055.8164 310.7894 -162.1513 -139.6312 351102.3898 15.6900 15.9110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46790000 PRESSURE: 46790500 -309.259 14.6869 -188.754 14.6869 189.76 -42.4186 -188.754 -42.4186 377.738 GPRESSURE: 46790500 -110.916 11.7595 -270.063 160.262 153.571 37.5893 -32.9585 -30.5356 286.173 PRESSAVG: 46790500 61.0352 -11.9295 0.477287 -11.9295 -95.4148 -14.5472 0.477287 -14.5472 -5.692 GPRESSAVG: 46790500 61.6113 -11.2968 0.241981 -11.0132 -93.5889 -15.0279 -0.848042 -13.1101 -6.1141 TIMING: 46790500 CPU: 75144.6, 0.00954543/step Wall: 75144.6, 0.00954543/step, 8.51001 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46790500 1894.1618 10417.0793 6939.4749 95.5695 -81562.6670 685.8284 0.0000 0.0000 24202.0206 -37328.5326 307.5624 -61530.5532 -37156.4327 309.6977 86.0795 109.6093 349630.5871 -13.3572 -12.6972 PRESSURE: 46791000 -225.706 211.002 -47.4699 211.002 -452.964 12.0178 -47.4699 12.0178 307.78 GPRESSURE: 46791000 -300.122 263.979 -154.42 100.041 -276.316 -28.2795 -154.508 -45.843 267.05 PRESSAVG: 46791000 77.9956 32.0719 39.4261 32.0719 -43.85 -39.2672 39.4261 -39.2672 -10.1784 GPRESSAVG: 46791000 78.1363 33.2923 40.0667 31.4082 -45.9222 -38.6423 38.4608 -39.5304 -8.93729 TIMING: 46791000 CPU: 75149.2, 0.00925323/step Wall: 75149.2, 0.00925323/step, 8.24823 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46791000 1896.1733 10525.8607 6876.1798 81.7891 -81496.0594 612.3201 0.0000 0.0000 24413.4889 -37090.2474 310.2498 -61503.7363 -36920.6344 309.5642 -123.6299 -103.1293 350868.4828 7.9891 7.7590 LDB: ============= START OF LOAD BALANCING ============== 75154.5 LDB: ============== END OF LOAD BALANCING =============== 75154.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75154.5 LDB: ============= START OF LOAD BALANCING ============== 75154.9 LDB: Largest compute 798 load 0.042750 is 13.1% of average load 0.327200 LDB: Average compute 0.011207 is 3.4% of average load 0.327200 LDB: TIME 75154.9 LOAD: AVG 0.3272 MAX 0.358588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75154.9 LOAD: AVG 0.3272 MAX 0.358588 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75154.9 LOAD: AVG 0.3272 MAX 0.344333 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75154.9 LDB: =============== DONE WITH MIGRATION ================ 75154.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46791500 39.5123 50.2117 -54.2472 50.2117 -211.064 -304.632 -54.2472 -304.632 -72.529 GPRESSURE: 46791500 -13.2753 -58.4967 55.0214 129.228 -130.471 -110.62 -26.4796 -217.327 -52.3323 PRESSAVG: 46791500 27.9715 44.0636 55.788 44.0636 -35.7579 -27.112 55.788 -27.112 1.47356 GPRESSAVG: 46791500 27.3423 41.6888 55.5077 45.1574 -35.299 -27.3967 56.0296 -25.9405 0.944539 TIMING: 46791500 CPU: 75153.9, 0.00932653/step Wall: 75153.9, 0.00932653/step, 8.31227 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46791500 1867.8813 10377.1337 6919.1360 94.9494 -81303.1827 614.9090 0.0000 0.0000 24430.8135 -36998.3598 310.4700 -61429.1733 -36819.2146 310.2971 -81.3603 -65.3596 351556.7227 -2.1043 -2.3374 PRESSURE: 46792000 -365.783 130.745 -51.6067 130.745 3.34787 -122.966 -51.6067 -122.966 -202.581 GPRESSURE: 46792000 -279.581 163.595 -232.734 133.518 -7.35125 -187.952 -37.207 -36.9136 -258.752 PRESSAVG: 46792000 27.3301 1.03401 -21.9853 1.03401 -16.8377 -72.9973 -21.9853 -72.9973 7.83966 GPRESSAVG: 46792000 26.9042 3.0321 -21.6442 0.41736 -17.405 -72.9533 -20.2681 -73.9833 7.48926 TIMING: 46792000 CPU: 75158.5, 0.00919662/step Wall: 75158.5, 0.00919662/step, 8.19521 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46792000 1955.2045 10351.9332 6900.5069 81.8938 -81077.5195 538.6909 0.0000 0.0000 24419.0385 -36830.2516 310.3203 -61249.2901 -36653.6464 310.8462 -188.3386 -181.8946 352459.7058 6.1107 5.6628 PRESSURE: 46792500 113.957 125.837 322.433 125.837 -191.691 294.236 322.433 294.236 417.725 GPRESSURE: 46792500 183.512 -23.5461 305.455 98.6588 -155.736 190.364 476.675 235.65 358.15 PRESSAVG: 46792500 -13.5083 26.0084 29.2492 26.0084 15.7669 -12.5195 29.2492 -12.5195 -20.9197 GPRESSAVG: 46792500 -14.0352 25.5554 28.6011 25.4582 16.3619 -11.4496 31.0674 -14.2793 -19.0923 TIMING: 46792500 CPU: 75163.1, 0.00924944/step Wall: 75163.1, 0.00924944/step, 8.241 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46792500 1881.4155 10478.3623 6831.4051 92.7962 -81549.9558 652.3295 0.0000 0.0000 24422.6592 -37190.9879 310.3663 -61613.6471 -37014.1309 310.2254 113.3308 128.6422 349434.0675 -6.2204 -5.5885 LDB: ============= START OF LOAD BALANCING ============== 75169.3 LDB: ============== END OF LOAD BALANCING =============== 75169.3 LDB: =============== DONE WITH MIGRATION ================ 75169.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75169.6 LDB: Largest compute 3084 load 0.041817 is 12.7% of average load 0.328129 LDB: Average compute 0.011207 is 3.4% of average load 0.328129 LDB: TIME 75169.6 LOAD: AVG 0.328129 MAX 0.355532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75169.6 LOAD: AVG 0.328129 MAX 0.355532 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75169.6 LOAD: AVG 0.328129 MAX 0.345436 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75169.6 LDB: =============== DONE WITH MIGRATION ================ 75169.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46793000 -133.358 -41.2993 -62.981 -41.2993 12.251 16.6355 -62.981 16.6355 0.557935 GPRESSURE: 46793000 30.2554 -142.405 -53.8011 115.445 4.06867 32.3472 -41.5095 164.562 -69.2331 PRESSAVG: 46793000 -25.7608 21.7589 32.5974 21.7589 18.2618 -11.5456 32.5974 -11.5456 39.4643 GPRESSAVG: 46793000 -22.5774 21.5906 34.1294 20.2103 17.3853 -10.0748 31.6345 -10.9399 39.3051 TIMING: 46793000 CPU: 75167.7, 0.00922124/step Wall: 75167.7, 0.00922124/step, 8.21459 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46793000 1895.6652 10436.5181 6857.8691 94.0235 -81543.8221 693.0305 0.0000 0.0000 24389.8587 -37176.8571 309.9495 -61566.7158 -37009.2545 309.5302 -40.1830 -11.6363 350610.2029 10.6551 11.3710 PRESSURE: 46793500 -145.845 53.6369 12.6756 53.6369 -175.177 133.832 12.6756 133.832 -200.959 GPRESSURE: 46793500 -107.015 57.2994 68.6967 110.519 -33.2878 -94.2931 -28.7637 224.117 -355.636 PRESSAVG: 46793500 -50.3575 104.199 1.24038 104.199 31.9041 16.4822 1.24038 16.4822 24.1012 GPRESSAVG: 46793500 -51.0398 104.417 -0.300689 104.941 32.1152 14.8998 0.942352 17.3188 22.8468 TIMING: 46793500 CPU: 75172.4, 0.0092546/step Wall: 75172.4, 0.0092546/step, 8.24302 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46793500 1912.3447 10367.9602 6878.3940 87.1121 -81620.3480 617.8077 0.0000 0.0000 24458.9788 -37297.7504 310.8279 -61756.7292 -37111.9053 310.2999 -173.9937 -165.3128 350426.0998 1.8826 1.3074 PRESSURE: 46794000 115.96 -66.7575 7.72316 -66.7575 -305.683 -47.9331 7.72316 -47.9331 -58.5666 GPRESSURE: 46794000 161.559 -97.6706 23.1284 -55.0209 -410.842 -154.833 72.9696 -64.7115 103.064 PRESSAVG: 46794000 -7.71319 38.0217 -30.4865 38.0217 32.8986 -73.7182 -30.4865 -73.7182 10.5471 GPRESSAVG: 46794000 -7.17167 37.9114 -30.4921 37.8838 34.211 -73.7562 -30.5112 -73.2286 8.67418 TIMING: 46794000 CPU: 75177, 0.0093555/step Wall: 75177, 0.0093555/step, 8.3316 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46794000 1941.1171 10470.5557 6912.7574 78.3161 -81084.7985 546.1228 0.0000 0.0000 24183.8075 -36952.1218 307.3310 -61135.9294 -36778.8361 309.9554 -82.7635 -48.7399 351220.5105 11.9108 11.9045 PRESSURE: 46794500 139.905 99.6676 12.2374 99.6676 77.1776 -231.899 12.2374 -231.899 -197.02 GPRESSURE: 46794500 69.6059 105.697 33.3722 113.846 135.97 -237.271 -234.2 -103.675 -190.218 PRESSAVG: 46794500 26.1316 11.6111 3.53414 11.6111 21.8922 -26.4163 3.53414 -26.4163 10.9859 GPRESSAVG: 46794500 27.388 11.2863 4.79914 11.3123 21.6694 -25.69 3.26087 -27.8581 11.3943 TIMING: 46794500 CPU: 75181.7, 0.00924036/step Wall: 75181.7, 0.00924036/step, 8.22777 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46794500 1965.9362 10454.7384 6904.9198 102.4316 -81461.0098 734.2055 0.0000 0.0000 24160.8248 -37137.9534 307.0389 -61298.7782 -36960.0024 310.1363 6.6877 5.1192 349896.7900 19.6699 20.1506 LDB: ============= START OF LOAD BALANCING ============== 75184.1 LDB: ============== END OF LOAD BALANCING =============== 75184.1 LDB: =============== DONE WITH MIGRATION ================ 75184.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75184.5 LDB: Largest compute 3083 load 0.043696 is 13.3% of average load 0.327596 LDB: Average compute 0.011242 is 3.4% of average load 0.327596 LDB: TIME 75184.5 LOAD: AVG 0.327596 MAX 0.357965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75184.5 LOAD: AVG 0.327596 MAX 0.357965 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75184.5 LOAD: AVG 0.327596 MAX 0.345304 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75184.5 LDB: =============== DONE WITH MIGRATION ================ 75184.5 Info: useSync: 1 useProxySync: 0 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 357.511 113.892 -293.074 113.892 355.006 281.261 -293.074 281.261 -32.3359 GPRESSURE: 46795000 435.65 59.6218 -258.925 149.971 371.042 247.42 -517.287 445.97 -64.5514 PRESSAVG: 46795000 33.5444 38.3517 -21.4357 38.3517 -50.159 -26.5729 -21.4357 -26.5729 -15.884 GPRESSAVG: 46795000 31.8562 38.033 -22.7047 38.3983 -48.4331 -27.4489 -21.8085 -27.3313 -15.1951 TIMING: 46795000 CPU: 75186.3, 0.00931732/step Wall: 75186.3, 0.00931732/step, 8.295 hours remaining, 3926.589844 MB of memory 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 1862.6106 10540.4564 6845.3364 101.3987 -81472.3342 823.0436 0.0000 0.0000 24257.8457 -37041.6429 308.2719 -61299.4887 -36862.5184 310.2783 226.7268 247.3801 350831.2953 -10.8329 -10.5907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46795000 PRESSURE: 46795500 -561.343 275.469 530.502 275.469 -46.1122 -36.4692 530.502 -36.4692 -576.45 GPRESSURE: 46795500 -635.95 29.0247 559.588 240.62 89.7034 19.2571 447.298 -94.0086 -540.742 PRESSAVG: 46795500 87.3328 52.1263 26.1783 52.1263 -48.0497 9.96769 26.1783 9.96769 -13.6592 GPRESSAVG: 46795500 87.0604 53.4645 26.8818 50.2409 -48.4658 10.7173 25.7922 9.70918 -13.6932 TIMING: 46795500 CPU: 75190.9, 0.00919846/step Wall: 75190.9, 0.00919846/step, 8.18791 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46795500 1943.5511 10480.8778 6919.6317 92.6426 -81545.8284 471.5064 0.0000 0.0000 24555.8670 -37081.7518 312.0592 -61637.6188 -36899.0153 310.6207 -394.6353 -362.3295 351424.5387 8.5413 8.3005 PRESSURE: 46796000 610.048 -11.9993 28.8916 -11.9993 -37.876 161.519 28.8916 161.519 -229.991 GPRESSURE: 46796000 557.854 94.7493 29.0966 -95.3818 54.5107 122.282 -82.2459 117.392 -274.352 PRESSAVG: 46796000 27.049 55.6648 -49.3837 55.6648 16.5905 -35.7776 -49.3837 -35.7776 8.27394 GPRESSAVG: 46796000 28.1837 54.8972 -50.1719 55.1961 17.0579 -35.3299 -47.5368 -38.4498 7.96465 TIMING: 46796000 CPU: 75195.5, 0.00917366/step Wall: 75195.5, 0.00917366/step, 8.16456 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46796000 1943.9287 10379.7010 6918.1035 103.9979 -81468.3350 801.8429 0.0000 0.0000 24674.3889 -36646.3720 313.5653 -61320.7609 -36476.5675 310.7135 114.0603 112.6709 351430.4228 17.3045 17.7354 LDB: ============= START OF LOAD BALANCING ============== 75198.9 LDB: ============== END OF LOAD BALANCING =============== 75198.9 LDB: =============== DONE WITH MIGRATION ================ 75198.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75199.3 LDB: Largest compute 3084 load 0.044826 is 13.7% of average load 0.327293 LDB: Average compute 0.011204 is 3.4% of average load 0.327293 LDB: TIME 75199.3 LOAD: AVG 0.327293 MAX 0.359265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75199.3 LOAD: AVG 0.327293 MAX 0.359265 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75199.3 LOAD: AVG 0.327293 MAX 0.344611 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75199.3 LDB: =============== DONE WITH MIGRATION ================ 75199.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46796500 -295.248 389.149 -113.973 389.149 -402.842 11.8789 -113.973 11.8789 131.876 GPRESSURE: 46796500 -219.879 274.95 -63.246 513.472 -388.535 -42.9187 -166.203 57.3564 129.514 PRESSAVG: 46796500 18.5515 10.0217 -8.72159 10.0217 26.6861 -16.7996 -8.72159 -16.7996 10.0131 GPRESSAVG: 46796500 18.4183 8.2996 -8.60841 9.81574 26.2422 -16.3027 -10.1474 -17.1507 10.3976 TIMING: 46796500 CPU: 75200.1, 0.00921779/step Wall: 75200.1, 0.00921779/step, 8.20255 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46796500 1893.2428 10494.5436 6887.7353 101.2068 -81404.2117 573.1788 0.0000 0.0000 24676.4561 -36777.8483 313.5916 -61454.3044 -36585.6812 311.5862 -188.7382 -159.6331 351434.9125 18.4169 18.3527 PRESSURE: 46797000 382.413 -20.8578 276.222 -20.8578 504.654 41.144 276.222 41.144 321.885 GPRESSURE: 46797000 388.514 160.965 129.589 29.2546 587.227 32.567 215.394 -199.694 200.85 PRESSAVG: 46797000 -50.7728 15.1241 -54.9149 15.1241 66.4582 -55.1924 -54.9149 -55.1924 0.009243 GPRESSAVG: 46797000 -49.7027 16.468 -55.4604 15.6714 66.5359 -58.0435 -55.6801 -56.9971 0.574627 TIMING: 46797000 CPU: 75204.7, 0.00921377/step Wall: 75204.7, 0.00921377/step, 8.1977 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46797000 1871.1973 10521.2562 6883.2852 89.1854 -81863.6861 896.3377 0.0000 0.0000 24415.6018 -37186.8227 310.2766 -61602.4244 -37010.6015 311.4450 402.9840 392.1972 351222.3752 5.2315 5.8026 PRESSURE: 46797500 -117.432 60.2713 116.481 60.2713 -532.601 219.782 116.481 219.782 -148.959 GPRESSURE: 46797500 -163.418 -20.3241 131.118 204.777 -400.432 189.743 68.6891 166.546 -235.126 PRESSAVG: 46797500 41.0801 14.9219 -49.1137 14.9219 -80.8186 26.8304 -49.1137 26.8304 -16.3835 GPRESSAVG: 46797500 40.9005 15.1711 -48.6725 13.5605 -80.3576 25.9196 -47.029 25.7028 -14.6699 TIMING: 46797500 CPU: 75209.3, 0.00924942/step Wall: 75209.3, 0.00924942/step, 8.22813 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46797500 1868.0891 10542.6202 6829.3141 86.0677 -81465.2605 416.8442 0.0000 0.0000 24146.8780 -37575.4472 306.8617 -61722.3252 -37411.3019 308.6120 -266.3303 -266.3254 351684.2481 -18.7073 -18.0424 LDB: ============= START OF LOAD BALANCING ============== 75213.7 LDB: ============== END OF LOAD BALANCING =============== 75213.7 LDB: =============== DONE WITH MIGRATION ================ 75213.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75214 LDB: Largest compute 3083 load 0.043907 is 13.4% of average load 0.328065 LDB: Average compute 0.011215 is 3.4% of average load 0.328065 LDB: TIME 75214 LOAD: AVG 0.328065 MAX 0.357852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75214 LOAD: AVG 0.328065 MAX 0.357852 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75214 LOAD: AVG 0.328065 MAX 0.34576 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75214 LDB: =============== DONE WITH MIGRATION ================ 75214 Info: useSync: 1 useProxySync: 0 PRESSURE: 46798000 13.5278 72.615 -102.85 72.615 -336.199 211.005 -102.85 211.005 -283.94 GPRESSURE: 46798000 -0.786439 65.7563 -67.1863 48.8687 -298.444 157.433 -89.6518 233.733 -198.241 PRESSAVG: 46798000 16.3448 -13.2578 -11.5713 -13.2578 64.5517 46.0049 -11.5713 46.0049 0.59352 GPRESSAVG: 46798000 18.1079 -11.7078 -10.41 -12.382 65.2499 46.3106 -12.7024 46.6471 0.152418 TIMING: 46798000 CPU: 75214, 0.00925529/step Wall: 75214, 0.00925529/step, 8.23207 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46798000 1908.2863 10484.4902 6904.4619 88.1575 -81559.0850 564.9400 0.0000 0.0000 24466.6430 -37142.1061 310.9253 -61608.7491 -36962.0344 309.3911 -202.2036 -165.8236 351629.7659 27.1633 27.8367 PRESSURE: 46798500 114.379 94.1914 13.9855 94.1914 222.066 -443.912 13.9855 -443.912 501.865 GPRESSURE: 46798500 164.695 -62.8716 -44.2038 -3.77843 236.508 -208.072 90.2153 -606.18 539.101 PRESSAVG: 46798500 71.9508 -11.1108 -1.49833 -11.1108 21.5866 -21.1755 -1.49833 -21.1755 6.83125 GPRESSAVG: 46798500 71.1333 -9.63671 -1.6857 -8.83078 23.894 -23.6181 -2.65377 -22.4603 6.62273 TIMING: 46798500 CPU: 75218.6, 0.00927783/step Wall: 75218.6, 0.00927783/step, 8.25083 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46798500 1883.7239 10590.4429 6889.3732 97.3357 -81956.8506 936.7993 0.0000 0.0000 24331.8512 -37227.3244 309.2123 -61559.1756 -37056.2037 309.5006 279.4367 313.4347 349766.1306 33.4562 33.8834 PRESSURE: 46799000 -452.314 45.5915 -74.7338 45.5915 241.803 343.147 -74.7338 343.147 80.2741 GPRESSURE: 46799000 -298.532 42.0421 -102.179 -4.31573 77.6875 384.387 -26.0348 421.034 66.434 PRESSAVG: 46799000 15.8952 -13.986 5.89288 -13.986 -14.156 3.74588 5.89288 3.74588 -16.7183 GPRESSAVG: 46799000 15.7147 -15.0786 5.26628 -14.523 -15.2864 2.44457 7.93758 6.13617 -17.3738 TIMING: 46799000 CPU: 75223.2, 0.00921705/step Wall: 75223.2, 0.00921705/step, 8.1955 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46799000 1921.5872 10366.5273 6862.3935 93.3273 -81780.8542 717.0502 0.0000 0.0000 24374.9256 -37445.0431 309.7597 -61819.9687 -37274.4497 308.3327 -43.4122 -51.4701 350291.2629 -4.9930 -5.6485 LDB: ============= START OF LOAD BALANCING ============== 75228.4 LDB: ============== END OF LOAD BALANCING =============== 75228.4 LDB: =============== DONE WITH MIGRATION ================ 75228.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75228.8 LDB: Largest compute 3083 load 0.043727 is 13.3% of average load 0.328582 LDB: Average compute 0.011213 is 3.4% of average load 0.328582 LDB: TIME 75228.8 LOAD: AVG 0.328582 MAX 0.360704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75228.8 LOAD: AVG 0.328582 MAX 0.360704 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75228.8 LOAD: AVG 0.328582 MAX 0.345677 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75228.8 LDB: =============== DONE WITH MIGRATION ================ 75228.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46799500 384.6 -160.416 -20.6425 -160.416 -30.4416 289.562 -20.6425 289.562 -199.621 GPRESSURE: 46799500 327.59 -85.1384 -22.9467 -220.12 -38.3683 219.236 10.2917 216.18 -111.623 PRESSAVG: 46799500 -6.75927 -10.3628 34.2641 -10.3628 -24.6707 -46.5538 34.2641 -46.5538 -10.2534 GPRESSAVG: 46799500 -7.87912 -10.0792 34.9653 -8.66642 -24.9769 -45.0886 34.3031 -46.3973 -9.48659 TIMING: 46799500 CPU: 75227.8, 0.00922321/step Wall: 75227.8, 0.00922321/step, 8.19969 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46799500 1899.9651 10377.0473 6884.7608 103.4411 -81268.8026 602.3282 0.0000 0.0000 24394.5041 -37006.7558 310.0085 -61401.2599 -36840.7347 309.4332 51.5122 59.1996 350569.4989 -13.8944 -14.1142 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 349.56 274.718 -238.353 274.718 628.405 -115.688 -238.353 -115.688 354.008 GPRESSURE: 46800000 453.048 53.0538 -317.538 53.5115 643.138 -120.288 -343.347 -208.318 301.557 PRESSAVG: 46800000 49.2554 -2.93978 11.5868 -2.93978 -12.7438 23.2369 11.5868 23.2369 -1.20134 GPRESSAVG: 46800000 48.1728 -5.33995 11.3441 -2.55092 -12.7978 23.2592 11.3614 20.8743 -2.76454 TIMING: 46800000 CPU: 75232.4, 0.00918239/step Wall: 75232.4, 0.00918239/step, 8.16213 hours remaining, 3926.589844 MB of memory 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 1895.9276 10328.2403 6802.2358 89.5200 -81421.9919 787.5195 0.0000 0.0000 24568.9912 -36949.5576 312.2259 -61518.5488 -36764.6964 310.2504 443.9911 465.9143 350486.5663 11.7701 10.8702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46800000 PRESSURE: 46800500 90.9956 181.066 -224.177 181.066 289.548 -64.2958 -224.177 -64.2958 234.158 GPRESSURE: 46800500 152.482 232.46 -138.171 256.116 217.257 31.5193 -379.294 38.5653 286.634 PRESSAVG: 46800500 14.5147 16.277 -81.0128 16.277 -19.5667 17.9667 -81.0128 17.9667 27.289 GPRESSAVG: 46800500 15.1581 16.0342 -79.3706 18.7233 -18.4381 17.5549 -81.0762 17.9785 27.4169 TIMING: 46800500 CPU: 75237.1, 0.00926156/step Wall: 75237.1, 0.00926156/step, 8.23121 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46800500 1934.0994 10532.2531 6859.1109 85.1712 -81137.7071 460.1318 0.0000 0.0000 24313.7613 -36953.1794 308.9824 -61266.9407 -36769.9660 311.0571 204.9007 218.7910 349033.9298 7.4123 8.0457 LDB: ============= START OF LOAD BALANCING ============== 75243.2 LDB: ============== END OF LOAD BALANCING =============== 75243.2 LDB: =============== DONE WITH MIGRATION ================ 75243.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75243.6 LDB: Largest compute 3083 load 0.044727 is 13.6% of average load 0.328396 LDB: Average compute 0.011223 is 3.4% of average load 0.328396 LDB: TIME 75243.6 LOAD: AVG 0.328396 MAX 0.35191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75243.6 LOAD: AVG 0.328396 MAX 0.35191 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75243.6 LOAD: AVG 0.328396 MAX 0.345608 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75243.6 LDB: =============== DONE WITH MIGRATION ================ 75243.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46801000 144.624 -228.332 -176.374 -228.332 -315.297 -14.5929 -176.374 -14.5929 -100.532 GPRESSURE: 46801000 48.3826 -187.334 -45.8094 -205.035 -282.068 7.85825 -377.102 -30.5255 -14.1236 PRESSAVG: 46801000 76.8204 3.87767 -57.7863 3.87767 -59.4669 -14.143 -57.7863 -14.143 22.523 GPRESSAVG: 46801000 76.2646 2.81618 -57.2418 2.68331 -60.0836 -13.4652 -58.5009 -13.361 21.7222 TIMING: 46801000 CPU: 75241.7, 0.00928107/step Wall: 75241.7, 0.00928107/step, 8.24726 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46801000 1925.9587 10360.3398 6811.6857 99.7500 -81639.9509 595.9045 0.0000 0.0000 24496.3321 -37349.9802 311.3026 -61846.3123 -37168.0891 309.2656 -90.4017 -82.6031 350748.0927 13.2922 12.6344 PRESSURE: 46801500 50.7235 13.1446 63.8613 13.1446 -269.99 6.5663 63.8613 6.5663 -345.786 GPRESSURE: 46801500 50.3171 65.1281 -5.16754 -47.36 -270.509 36.0982 102.323 -154.731 -237.451 PRESSAVG: 46801500 32.5404 38.9246 2.0539 38.9246 -1.45449 -12.4469 2.0539 -12.4469 -31.5439 GPRESSAVG: 46801500 33.2745 39.6998 1.74385 40.1501 -2.58642 -10.8906 3.03946 -10.7034 -31.5665 TIMING: 46801500 CPU: 75246.3, 0.00922239/step Wall: 75246.3, 0.00922239/step, 8.19384 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46801500 1901.9575 10441.6389 6790.7776 86.3169 -81626.0077 579.5649 0.0000 0.0000 24400.4089 -37425.3430 310.0836 -61825.7519 -37242.0509 308.9681 -188.3506 -152.5477 350456.1778 -0.1527 -0.2928 PRESSURE: 46802000 13.083 18.3142 -246.033 18.3142 -4.22383 158.121 -246.033 158.121 -157.044 GPRESSURE: 46802000 -58.6761 4.00806 -148.144 -71.9888 32.4517 63.8758 -132.141 242.719 -107.101 PRESSAVG: 46802000 -63.2967 35.0103 -10.1026 35.0103 -3.14115 -0.674321 -10.1026 -0.674321 -9.25796 GPRESSAVG: 46802000 -64.5128 35.3831 -9.96703 34.383 -3.49248 0.783885 -11.3326 -1.65572 -8.24155 TIMING: 46802000 CPU: 75250.9, 0.00919094/step Wall: 75250.9, 0.00919094/step, 8.16461 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46802000 1888.2938 10510.9837 6876.9742 94.4234 -81200.0491 521.4829 0.0000 0.0000 24274.0434 -37033.8478 308.4777 -61307.8912 -36861.6305 309.2803 -49.3950 -44.4418 351599.7049 -25.2319 -25.4156 PRESSURE: 46802500 -282.803 250.955 -30.4234 250.955 -300.75 -134.502 -30.4234 -134.502 136.902 GPRESSURE: 46802500 -192.528 289.278 -58.4909 151.283 -262.71 -265.25 -35.6671 -47.738 22.3103 PRESSAVG: 46802500 -33.8898 21.2371 6.20429 21.2371 -24.3817 -12.4521 6.20429 -12.4521 13.5825 GPRESSAVG: 46802500 -32.5634 20.2104 5.6052 21.8381 -25.5994 -13.1654 6.56031 -13.1033 14.2129 TIMING: 46802500 CPU: 75255.5, 0.00922369/step Wall: 75255.5, 0.00922369/step, 8.19243 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46802500 1920.9127 10314.7959 6826.0133 88.0254 -81001.7392 501.2205 0.0000 0.0000 24297.5253 -37053.2461 308.7761 -61350.7714 -36878.1209 310.0784 -148.8835 -144.3091 352146.5098 -14.8964 -14.6500 LDB: ============= START OF LOAD BALANCING ============== 75258 LDB: ============== END OF LOAD BALANCING =============== 75258 LDB: =============== DONE WITH MIGRATION ================ 75258 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75258.3 LDB: Largest compute 666 load 0.043299 is 13.2% of average load 0.327524 LDB: Average compute 0.011188 is 3.4% of average load 0.327524 LDB: TIME 75258.3 LOAD: AVG 0.327524 MAX 0.353179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75258.3 LOAD: AVG 0.327524 MAX 0.353179 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75258.4 LOAD: AVG 0.327524 MAX 0.344945 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75258.4 LDB: =============== DONE WITH MIGRATION ================ 75258.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46803000 -195.269 -426.651 -64.9289 -426.651 -126.641 71.7919 -64.9289 71.7919 177.985 GPRESSURE: 46803000 -262.478 -341.465 -68.432 -367.81 -34.6022 66.155 -72.0515 82.942 245.138 PRESSAVG: 46803000 83.2886 4.25518 -6.26274 4.25518 -63.5499 -60.1641 -6.26274 -60.1641 16.9047 GPRESSAVG: 46803000 84.7852 5.48393 -5.85245 4.2163 -63.5497 -59.0079 -7.83488 -60.6967 16.8376 TIMING: 46803000 CPU: 75260.1, 0.00926182/step Wall: 75260.1, 0.00926182/step, 8.22501 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46803000 1855.2697 10336.3011 6850.5539 86.1004 -80896.5868 380.4430 0.0000 0.0000 24392.1299 -36995.7888 309.9784 -61387.9187 -36823.9367 309.0379 -47.9750 -17.3139 351693.0456 12.2145 12.6911 PRESSURE: 46803500 -138.631 -74.1387 -35.2105 -74.1387 -538.605 -3.11675 -35.2105 -3.11675 206.251 GPRESSURE: 46803500 -109.581 144.623 96.5707 -68.1536 -619.118 -177.998 -205.745 63.3313 289.593 PRESSAVG: 46803500 -4.05838 -9.28279 -55.0928 -9.2828 -29.5427 -29.6396 -55.0928 -29.6396 1.57424 GPRESSAVG: 46803500 -4.06083 -8.94024 -54.6485 -9.89996 -27.6808 -32.9731 -54.8528 -27.9676 -0.577295 TIMING: 46803500 CPU: 75264.8, 0.00932775/step Wall: 75264.8, 0.00932775/step, 8.28226 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46803500 1962.1904 10539.0873 6851.1669 90.2158 -81218.1356 558.0431 0.0000 0.0000 24366.1272 -36851.3051 309.6479 -61217.4323 -36687.5877 310.2643 -156.9947 -146.3687 351664.2091 -10.6756 -10.7730 PRESSURE: 46804000 -441.12 153.124 -148.26 153.124 -167.192 127.893 -148.26 127.893 215.096 GPRESSURE: 46804000 -194.607 313.072 -126.854 150.175 -150.245 128.922 -199.088 291.144 37.2724 PRESSAVG: 46804000 -21.9314 -12.6921 -29.7033 -12.6921 59.1701 -18.4292 -29.7033 -18.4292 -14.8896 GPRESSAVG: 46804000 -20.957 -11.4235 -30.4216 -11.0794 57.8645 -18.765 -28.9335 -19.199 -14.3888 TIMING: 46804000 CPU: 75269.5, 0.00932779/step Wall: 75269.5, 0.00932779/step, 8.28101 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46804000 1965.9785 10406.6175 6862.8599 90.4958 -81497.8111 819.0667 0.0000 0.0000 24572.0268 -36780.7659 312.2645 -61352.7927 -36601.3939 310.7758 -131.0722 -102.5267 351251.3021 7.4497 7.5062 LDB: ============= START OF LOAD BALANCING ============== 75272.9 LDB: ============== END OF LOAD BALANCING =============== 75272.9 LDB: =============== DONE WITH MIGRATION ================ 75272.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75273.2 LDB: Largest compute 798 load 0.041635 is 12.7% of average load 0.328949 LDB: Average compute 0.011222 is 3.4% of average load 0.328949 LDB: TIME 75273.2 LOAD: AVG 0.328949 MAX 0.356596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75273.2 LOAD: AVG 0.328949 MAX 0.356596 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75273.2 LOAD: AVG 0.328949 MAX 0.346725 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75273.2 LDB: =============== DONE WITH MIGRATION ================ 75273.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46804500 246.15 177.108 -320.476 177.108 110.801 -282.219 -320.476 -282.219 168.514 GPRESSURE: 46804500 74.2824 107.868 -411.152 94.5012 214.516 -278.362 -257.705 -339.497 316.244 PRESSAVG: 46804500 33.3736 18.0555 -33.3672 18.0555 8.4799 -0.48538 -33.3672 -0.48538 -9.78351 GPRESSAVG: 46804500 32.089 18.7214 -32.9399 16.9244 8.64027 -0.280914 -33.4857 -0.130122 -9.33608 TIMING: 46804500 CPU: 75274.1, 0.00923904/step Wall: 75274.1, 0.00923904/step, 8.20093 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46804500 1836.9422 10632.0178 6846.6258 101.3098 -81481.5775 898.1373 0.0000 0.0000 24322.1886 -36844.3560 309.0895 -61166.5446 -36680.1941 311.4679 175.1548 201.6810 350725.1977 10.6900 10.4644 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 -353.754 -138.028 171.32 -138.028 -173.799 -226.744 171.32 -226.744 537.928 GPRESSURE: 46805000 -252.463 -13.0276 144.106 -123.323 -28.6358 -322.015 276.721 -396.228 294.803 PRESSAVG: 46805000 15.7656 47.3121 6.5671 47.3121 -21.4888 18.1644 6.5671 18.1644 -28.2777 GPRESSAVG: 46805000 16.8749 49.446 7.22015 47.0229 -21.8179 17.5061 5.96485 17.9907 -30.2027 TIMING: 46805000 CPU: 75278.7, 0.00925395/step Wall: 75278.7, 0.00925395/step, 8.21288 hours remaining, 3926.589844 MB of memory 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 1930.2239 10497.5730 6932.8000 94.1908 -81391.6571 626.8057 0.0000 0.0000 24577.3255 -36732.7382 312.3319 -61310.0637 -36549.8603 311.0459 3.4580 4.5680 349879.1703 -11.3336 -11.7152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46805000 PRESSURE: 46805500 385.598 223.057 -248.892 223.057 -336.097 -67.7742 -248.892 -67.7742 167.92 GPRESSURE: 46805500 241.008 -76.5506 -140.409 185.765 -69.4651 -142.267 -121.583 46.8276 42.8534 PRESSAVG: 46805500 69.5901 -21.2728 20.2461 -21.2728 -10.5305 -29.2858 20.2461 -29.2858 16.0714 GPRESSAVG: 46805500 68.2076 -21.8633 20.1552 -20.0389 -11.2953 -31.1842 19.8364 -29.1547 15.9572 TIMING: 46805500 CPU: 75283.3, 0.00925142/step Wall: 75283.3, 0.00925142/step, 8.20935 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46805500 1913.0064 10431.9022 6941.8550 93.0597 -81560.7028 647.6286 0.0000 0.0000 24318.4925 -37214.7584 309.0426 -61533.2508 -37037.2074 310.8654 72.4734 71.4654 350651.2564 25.0436 24.2899 LDB: ============= START OF LOAD BALANCING ============== 75287.6 LDB: ============== END OF LOAD BALANCING =============== 75287.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75287.6 LDB: ============= START OF LOAD BALANCING ============== 75288 LDB: Largest compute 798 load 0.044459 is 13.6% of average load 0.326958 LDB: Average compute 0.011189 is 3.4% of average load 0.326958 LDB: TIME 75288 LOAD: AVG 0.326958 MAX 0.354544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75288 LOAD: AVG 0.326958 MAX 0.354544 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75288 LOAD: AVG 0.326958 MAX 0.344217 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75288 LDB: =============== DONE WITH MIGRATION ================ 75288 Info: useSync: 1 useProxySync: 0 PRESSURE: 46806000 66.5593 -16.97 193.859 -16.97 676.031 104.568 193.859 104.568 591.454 GPRESSURE: 46806000 264.633 -98.673 203.095 -33.9008 562.178 115.68 90.6479 50.1063 598.27 PRESSAVG: 46806000 -48.3101 -12.773 -36.4835 -12.773 43.5967 -44.6375 -36.4835 -44.6375 24.5879 GPRESSAVG: 46806000 -47.5087 -12.3587 -35.1878 -13.6376 44.9506 -45.9672 -34.2898 -44.8702 25.5171 TIMING: 46806000 CPU: 75288, 0.00924286/step Wall: 75288, 0.00924286/step, 8.20047 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46806000 1900.2560 10455.1606 6892.2423 93.6750 -81605.4681 731.5219 0.0000 0.0000 24335.5109 -37197.1014 309.2588 -61532.6124 -37024.9133 309.6194 444.6817 475.0269 349192.3808 6.6248 7.6530 PRESSURE: 46806500 597.424 -596.434 -119.168 -596.434 131.952 8.22651 -119.168 8.22651 313.033 GPRESSURE: 46806500 574.849 -495.596 53.614 -514.645 121.169 -3.19505 25.1271 25.8977 380.792 PRESSAVG: 46806500 54.2846 -20.2335 29.5451 -20.2335 -40.0258 -23.2762 29.5451 -23.2762 36.7235 GPRESSAVG: 46806500 53.7958 -20.1565 29.4734 -21.3786 -41.9864 -23.4125 28.5721 -24.3155 36.4054 TIMING: 46806500 CPU: 75292.6, 0.00919399/step Wall: 75292.6, 0.00919399/step, 8.15584 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46806500 1887.4217 10432.1693 6930.7267 89.4525 -81620.9271 904.7265 0.0000 0.0000 24459.8107 -36916.6198 310.8385 -61376.4305 -36742.4061 310.4202 347.4696 358.9366 350132.6042 16.9941 16.0716 PRESSURE: 46807000 -470.612 143.035 142.126 143.035 -358.203 129.836 142.126 129.836 -128.099 GPRESSURE: 46807000 -419.667 156.198 288.004 -41.0845 -323.807 132.615 -23.251 21.1815 -169.272 PRESSAVG: 46807000 -78.5378 -10.1383 -1.63596 -10.1383 41.6087 -14.5226 -1.63596 -14.5226 9.17219 GPRESSAVG: 46807000 -75.6176 -10.9132 0.0833512 -8.67911 42.0838 -15.1798 -1.53919 -15.0924 8.43968 TIMING: 46807000 CPU: 75297.1, 0.00915257/step Wall: 75297.1, 0.00915257/step, 8.11782 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46807000 1961.0874 10344.7142 6955.5466 75.0324 -80997.6766 373.1910 0.0000 0.0000 24459.0641 -36829.0408 310.8290 -61288.1049 -36656.4225 311.0254 -318.9714 -304.2489 351586.0767 -9.2523 -8.3647 LDB: ============= START OF LOAD BALANCING ============== 75302.4 LDB: ============== END OF LOAD BALANCING =============== 75302.4 LDB: =============== DONE WITH MIGRATION ================ 75302.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75302.7 LDB: Largest compute 798 load 0.042885 is 13.1% of average load 0.327343 LDB: Average compute 0.011197 is 3.4% of average load 0.327343 LDB: TIME 75302.7 LOAD: AVG 0.327343 MAX 0.351065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75302.7 LOAD: AVG 0.327343 MAX 0.351065 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75302.7 LOAD: AVG 0.327343 MAX 0.345124 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75302.7 LDB: =============== DONE WITH MIGRATION ================ 75302.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46807500 -171.326 -86.7262 -13.5935 -86.7262 -37.0335 -123.514 -13.5935 -123.514 -1.47077 GPRESSURE: 46807500 -205.65 -273.7 49.7627 0.489469 88.1058 109.414 -123.818 -68.5872 -1.16658 PRESSAVG: 46807500 -110.9 10.4717 5.08096 10.4717 108.698 -51.0866 5.08096 -51.0866 -39.6555 GPRESSAVG: 46807500 -111.323 9.82638 4.78957 10.267 108.59 -52.0794 3.53356 -51.6553 -39.448 TIMING: 46807500 CPU: 75301.8, 0.00925562/step Wall: 75301.8, 0.00925562/step, 8.20794 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46807500 1975.6648 10569.1023 6882.6442 86.5890 -81395.1585 685.7813 0.0000 0.0000 24486.8712 -36708.5056 311.1823 -61195.3768 -36541.5218 311.0934 -69.9436 -39.5703 350649.6972 -13.9523 -14.0604 PRESSURE: 46808000 -251.489 -1.19313 -97.9061 -1.19313 -783.481 98.6506 -97.9061 98.6506 -308.05 GPRESSURE: 46808000 -270.08 -4.59473 -157.127 -119.632 -707.846 12.8801 -141.683 -150.161 -295.5 PRESSAVG: 46808000 72.6054 16.36 -0.178187 16.36 -25.4367 -67.3125 -0.178187 -67.3125 20.2573 GPRESSAVG: 46808000 71.3599 18.4521 1.65935 16.2089 -26.4435 -67.7585 -1.28309 -67.662 18.8167 TIMING: 46808000 CPU: 75306.3, 0.00915549/step Wall: 75306.3, 0.00915549/step, 8.11787 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46808000 1920.6000 10342.0860 6897.9426 96.3341 -81451.1589 608.0760 0.0000 0.0000 24432.0455 -37154.0746 310.4856 -61586.1201 -36970.3447 310.4417 -447.6733 -424.4755 351187.1388 22.4753 21.2444 PRESSURE: 46808500 187.104 41.0278 -140.309 41.0278 347.786 -55.6498 -140.309 -55.6498 63.8788 GPRESSURE: 46808500 247.788 42.9314 -148.735 -52.3549 235.05 -99.9803 -139.012 8.78967 144.522 PRESSAVG: 46808500 67.205 18.9899 29.0044 18.9899 -37.2249 -38.8668 29.0044 -38.8668 2.30027 GPRESSAVG: 46808500 67.343 18.6927 27.6457 21.4862 -38.2721 -38.3098 31.3701 -38.2256 1.02725 TIMING: 46808500 CPU: 75310.9, 0.00919654/step Wall: 75310.9, 0.00919654/step, 8.15298 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46808500 1907.9021 10482.7409 6861.8661 100.8469 -81423.3331 747.9590 0.0000 0.0000 24549.8527 -36772.1654 311.9827 -61322.0181 -36586.6633 310.1105 199.5895 209.1201 350353.3130 10.7601 10.0327 LDB: ============= START OF LOAD BALANCING ============== 75317.1 LDB: ============== END OF LOAD BALANCING =============== 75317.1 LDB: =============== DONE WITH MIGRATION ================ 75317.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75317.5 LDB: Largest compute 3083 load 0.041782 is 12.7% of average load 0.328803 LDB: Average compute 0.011226 is 3.4% of average load 0.328803 LDB: TIME 75317.5 LOAD: AVG 0.328803 MAX 0.353956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75317.5 LOAD: AVG 0.328803 MAX 0.353956 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75317.5 LOAD: AVG 0.328803 MAX 0.346016 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75317.5 LDB: =============== DONE WITH MIGRATION ================ 75317.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46809000 -15.5861 -80.248 330.607 -80.248 -159.915 -439.951 330.607 -439.951 -176.529 GPRESSURE: 46809000 -77.298 77.1422 376.545 -105.451 -105.887 -266.747 242.005 -406.354 -133.499 PRESSAVG: 46809000 70.9507 -58.4034 4.51843 -58.4034 -9.94623 -22.2296 4.51843 -22.2296 1.11206 GPRESSAVG: 46809000 72.1539 -58.0493 4.33913 -56.5623 -11.6454 -23.5488 2.95332 -21.674 1.00727 TIMING: 46809000 CPU: 75315.6, 0.00927536/step Wall: 75315.6, 0.00927536/step, 8.22158 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46809000 1976.4384 10641.5745 6834.0056 91.2059 -81127.8541 521.1515 0.0000 0.0000 24306.9710 -36756.5073 308.8962 -61063.4782 -36581.8607 312.0024 -117.3435 -105.5613 350800.8510 20.7055 20.5053 PRESSURE: 46809500 344.279 9.48587 86.4046 9.48587 39.1621 169.347 86.4046 169.347 259.319 GPRESSURE: 46809500 371.385 42.8868 162.161 42.3057 146.037 102.569 44.6058 130.295 172.782 PRESSAVG: 46809500 -0.937262 -34.8563 -0.959822 -34.8563 18.6035 17.6685 -0.959822 17.6685 -25.1764 GPRESSAVG: 46809500 -0.908857 -35.2961 -3.08974 -35.4337 19.2084 16.3687 -0.0289579 18.2165 -26.066 TIMING: 46809500 CPU: 75320.2, 0.00925549/step Wall: 75320.2, 0.00925549/step, 8.20268 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46809500 1889.6477 10499.8587 6905.0816 102.4056 -81376.7955 707.1025 0.0000 0.0000 24720.6441 -36552.0552 314.1532 -61272.6993 -36371.0063 311.1583 214.2532 230.0676 350424.2053 -2.5034 -2.5888 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 -124.345 96.8166 1.77375 96.8166 -431.341 -104.48 1.77375 -104.48 423.37 GPRESSURE: 46810000 -70.8217 21.6035 158.444 36.5344 -276.932 -87.9219 131.974 -106.798 228.611 PRESSAVG: 46810000 23.5305 -22.3882 49.8552 -22.3882 21.3823 -40.9342 49.8552 -40.9342 2.96229 GPRESSAVG: 46810000 22.1853 -21.18 49.3883 -23.7972 21.2725 -40.8056 52.8751 -40.6655 1.39539 TIMING: 46810000 CPU: 75324.8, 0.00923853/step Wall: 75324.8, 0.00923853/step, 8.18636 hours remaining, 3926.589844 MB of memory 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 1911.2191 10488.9390 6899.7924 98.8009 -81370.3318 505.5162 0.0000 0.0000 24631.4585 -36834.6057 313.0198 -61466.0642 -36660.3829 311.6312 -44.1052 -39.7141 350647.6697 15.9584 14.9511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46810000 PRESSURE: 46810500 -276.024 68.817 -114.123 68.817 103.733 99.1761 -114.123 99.1761 -331.158 GPRESSURE: 46810500 -190.325 64.2407 -112.154 89.8068 70.9635 41.6121 -14.0424 244.453 -254.617 PRESSAVG: 46810500 9.99715 -25.2331 79.7115 -25.2331 32.9537 -15.7338 79.7115 -15.7338 24.2722 GPRESSAVG: 46810500 11.5058 -23.4012 80.7756 -25.1085 31.3793 -16.5276 77.7557 -16.1897 24.1214 TIMING: 46810500 CPU: 75329.5, 0.00925777/step Wall: 75329.5, 0.00925777/step, 8.20213 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46810500 1962.9318 10352.8291 6854.5799 87.5978 -81883.3848 903.4165 0.0000 0.0000 24492.5613 -37229.4683 311.2547 -61722.0297 -37058.4987 310.1639 -167.8164 -124.6596 351044.1775 22.4077 22.3355 LDB: ============= START OF LOAD BALANCING ============== 75331.9 LDB: ============== END OF LOAD BALANCING =============== 75331.9 LDB: =============== DONE WITH MIGRATION ================ 75331.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75332.3 LDB: Largest compute 3084 load 0.043810 is 13.3% of average load 0.328414 LDB: Average compute 0.011192 is 3.4% of average load 0.328414 LDB: TIME 75332.3 LOAD: AVG 0.328414 MAX 0.351894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75332.3 LOAD: AVG 0.328414 MAX 0.351894 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75332.3 LOAD: AVG 0.328414 MAX 0.346265 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75332.3 LDB: =============== DONE WITH MIGRATION ================ 75332.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46811000 -490.217 -376.519 -71.8322 -376.519 429.796 -137.579 -71.8322 -137.579 180.489 GPRESSURE: 46811000 -315.248 -433.103 -41.9802 -393.014 297.512 -181.077 -81.7885 -44.718 212.796 PRESSAVG: 46811000 -7.88259 2.63709 31.811 2.63709 -9.61861 3.75406 31.811 3.75406 17.1198 GPRESSAVG: 46811000 -8.01493 2.98411 31.4694 6.15381 -10.3946 5.54021 30.5843 1.35967 17.3682 TIMING: 46811000 CPU: 75334.1, 0.00928108/step Wall: 75334.1, 0.00928108/step, 8.22149 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46811000 1904.5815 10406.6594 6875.2762 92.5111 -81480.6629 674.3063 0.0000 0.0000 24717.7909 -36809.5376 314.1169 -61527.3285 -36631.4011 310.3716 40.0227 65.0199 350299.6641 -0.1271 -0.3471 PRESSURE: 46811500 -141.782 327.809 345.175 327.809 250.955 -12.9548 345.175 -12.9548 158.382 GPRESSURE: 46811500 -61.495 291.543 296.982 384.376 335.384 -118.712 392.92 107.104 115.812 PRESSAVG: 46811500 -36.0451 -10.9301 39.513 -10.9301 34.3209 -62.8949 39.513 -62.8949 31.7839 GPRESSAVG: 46811500 -34.3339 -9.47485 39.2955 -11.8676 33.739 -64.9949 39.5051 -60.5959 30.4107 TIMING: 46811500 CPU: 75338.7, 0.00929447/step Wall: 75338.7, 0.00929447/step, 8.23206 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46811500 1908.5879 10466.6968 6872.5434 91.8536 -81327.6974 671.9503 0.0000 0.0000 24287.8734 -37028.1920 308.6535 -61316.0654 -36856.0129 310.0477 89.1852 129.9004 351471.1631 10.0199 9.9386 PRESSURE: 46812000 -80.2221 60.7382 233.166 60.7382 23.888 -123.168 233.166 -123.168 522.317 GPRESSURE: 46812000 -58.0775 -56.4379 99.9752 60.367 59.6591 17.3055 313.584 -160.078 548.014 PRESSAVG: 46812000 -26.3684 15.4255 89.9607 15.4255 -28.9082 -42.6305 89.9607 -42.6305 12.1019 GPRESSAVG: 46812000 -27.9558 14.5301 90.7719 16.0551 -28.894 -41.9175 91.3118 -41.9316 13.6931 TIMING: 46812000 CPU: 75343.4, 0.00922527/step Wall: 75343.4, 0.00922527/step, 8.16949 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46812000 1923.1385 10619.7966 6903.2903 84.7161 -81782.7791 833.2541 0.0000 0.0000 24395.2758 -37023.3077 310.0183 -61418.5835 -36849.0406 310.2419 155.3277 183.1985 352515.1727 -14.3916 -14.3856 LDB: ============= START OF LOAD BALANCING ============== 75346.7 LDB: ============== END OF LOAD BALANCING =============== 75346.7 LDB: =============== DONE WITH MIGRATION ================ 75346.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75347.1 LDB: Largest compute 1404 load 0.042032 is 12.9% of average load 0.326237 LDB: Average compute 0.011146 is 3.4% of average load 0.326237 LDB: TIME 75347.1 LOAD: AVG 0.326237 MAX 0.356376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75347.1 LOAD: AVG 0.326237 MAX 0.356376 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75347.1 LOAD: AVG 0.326237 MAX 0.343732 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75347.1 LDB: =============== DONE WITH MIGRATION ================ 75347.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46812500 68.2404 -142.576 407.479 -142.576 157.086 49.5132 407.479 49.5132 60.1346 GPRESSURE: 46812500 140.374 -246.093 369.792 -239.89 227.784 71.5339 204.198 40.0186 7.70762 PRESSAVG: 46812500 -58.5282 27.299 -25.8035 27.299 25.3492 8.40005 -25.8035 8.40005 41.8615 GPRESSAVG: 46812500 -58.5861 27.2987 -26.1662 28.1758 25.7778 8.32382 -24.9315 9.6434 41.6695 TIMING: 46812500 CPU: 75348, 0.00923391/step Wall: 75348, 0.0092339/step, 8.17585 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46812500 1867.6111 10402.5294 6909.1840 91.5487 -81644.6887 690.6738 0.0000 0.0000 24303.2950 -37379.8467 308.8494 -61683.1417 -37203.8054 310.2105 95.1538 125.2885 351286.9399 2.8942 2.9538 PRESSURE: 46813000 649.022 40.8143 138.629 40.8143 -152.93 313.616 138.629 313.616 -569.445 GPRESSURE: 46813000 496.035 7.01674 132.357 -79.9216 -53.3429 267.188 46.8473 181.548 -434.242 PRESSAVG: 46813000 -34.385 35.0504 17.8596 35.0504 13.5927 -36.4386 17.8596 -36.4386 14.2096 GPRESSAVG: 46813000 -34.9191 35.7887 19.1411 36.1624 15.5374 -35.5918 19.2623 -37.4149 13.3703 TIMING: 46813000 CPU: 75352.6, 0.00922604/step Wall: 75352.6, 0.00922605/step, 8.16761 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46813000 1894.3416 10397.0326 6871.6067 98.7320 -81590.7825 722.3087 0.0000 0.0000 24318.9428 -37287.8181 309.0483 -61606.7609 -37113.1081 309.6810 -24.4512 2.8170 350604.4878 -2.1942 -2.0038 PRESSURE: 46813500 -75.7839 125.941 -57.6368 125.941 -762.919 35.0209 -57.6368 35.0209 183.895 GPRESSURE: 46813500 -90.8701 203.257 -32.3561 10.7971 -679.843 -147.381 -10.5317 5.45898 141.339 PRESSAVG: 46813500 -43.0517 74.6105 61.7926 74.6105 44.0347 -64.8889 61.7926 -64.8889 1.93748 GPRESSAVG: 46813500 -43.2261 75.2036 61.7326 75.4042 44.8536 -65.3138 63.7643 -62.5153 0.554393 TIMING: 46813500 CPU: 75357.2, 0.00924133/step Wall: 75357.2, 0.00924133/step, 8.17986 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46813500 1892.7355 10336.7490 6868.2769 87.4193 -81512.4299 696.1898 0.0000 0.0000 24150.4555 -37480.6039 306.9071 -61631.0595 -37300.9770 308.6421 -218.2692 -209.7912 351065.4527 0.9735 0.7273 LDB: ============= START OF LOAD BALANCING ============== 75361.5 LDB: ============== END OF LOAD BALANCING =============== 75361.5 LDB: =============== DONE WITH MIGRATION ================ 75361.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75361.9 LDB: Largest compute 798 load 0.041314 is 12.6% of average load 0.327916 LDB: Average compute 0.011250 is 3.4% of average load 0.327916 LDB: TIME 75361.9 LOAD: AVG 0.327916 MAX 0.355851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75361.9 LOAD: AVG 0.327916 MAX 0.355851 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75361.9 LOAD: AVG 0.327916 MAX 0.345457 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75361.9 LDB: =============== DONE WITH MIGRATION ================ 75361.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46814000 630.77 -374.751 245.122 -374.751 -133.266 -87.9693 245.122 -87.9693 40.4177 GPRESSURE: 46814000 684.857 -237.496 397.397 -109.319 -123.328 -95.0439 234.73 -250.848 11.7188 PRESSAVG: 46814000 -0.177531 54.294 50.4378 54.294 39.8932 -4.75276 50.4378 -4.75276 21.3167 GPRESSAVG: 46814000 -1.64662 54.5027 51.7436 56.4188 41.0785 -2.55701 50.3598 -6.15724 22.1948 TIMING: 46814000 CPU: 75361.8, 0.00923228/step Wall: 75361.8, 0.00923228/step, 8.17057 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46814000 1852.6211 10328.0577 6906.3082 99.6443 -81464.8918 713.2050 0.0000 0.0000 24339.6721 -37225.3833 309.3117 -61565.0555 -37045.2137 308.3220 179.3074 191.0828 350650.5829 20.3441 20.5422 PRESSURE: 46814500 328.993 -166.502 -100.484 -166.502 329.514 -188.771 -100.484 -188.771 399.331 GPRESSURE: 46814500 375.65 -33.3438 -81.6931 21.5654 463.981 -152.917 -325.642 -50.0124 312.676 PRESSAVG: 46814500 21.1765 -2.86825 15.3441 -2.86825 34.9723 12.9557 15.3441 12.9557 -16.7511 GPRESSAVG: 46814500 21.387 -5.86263 14.0827 -3.02063 32.9439 10.6628 14.4895 14.9266 -18.139 TIMING: 46814500 CPU: 75366.4, 0.00919118/step Wall: 75366.4, 0.00919118/step, 8.13292 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46814500 1909.4586 10491.3139 6932.6446 86.2933 -81807.3377 974.7018 0.0000 0.0000 24348.3076 -37064.6179 309.4215 -61412.9255 -36884.8907 309.5575 352.6129 384.1026 350838.0357 13.1326 12.0640 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 147.106 186.287 -84.3002 186.287 -100.57 158.616 -84.3002 158.616 -440.329 GPRESSURE: 46815000 142.381 133.905 -69.7612 97.1265 -86.9617 122.563 -146.411 202.985 -368.15 PRESSAVG: 46815000 31.5658 -25.744 8.50738 -25.744 12.7936 1.82905 8.50738 1.82905 6.20475 GPRESSAVG: 46815000 29.3098 -25.0867 9.7396 -24.2311 13.6955 1.69904 8.62776 0.940297 5.8771 TIMING: 46815000 CPU: 75371.1, 0.00930065/step Wall: 75371.1, 0.00930065/step, 8.22849 hours remaining, 3926.589844 MB of memory 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 1963.9523 10451.2262 6856.1412 80.8127 -81359.2047 725.6970 0.0000 0.0000 24396.6217 -36884.7535 310.0354 -61281.3752 -36718.1651 310.3007 -131.2645 -104.2437 351908.8935 16.8547 16.2941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46815000 LDB: ============= START OF LOAD BALANCING ============== 75376.3 LDB: ============== END OF LOAD BALANCING =============== 75376.3 LDB: =============== DONE WITH MIGRATION ================ 75376.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75376.7 LDB: Largest compute 666 load 0.042436 is 12.9% of average load 0.327720 LDB: Average compute 0.011175 is 3.4% of average load 0.327720 LDB: TIME 75376.7 LOAD: AVG 0.32772 MAX 0.360114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75376.7 LOAD: AVG 0.32772 MAX 0.360114 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75376.7 LOAD: AVG 0.32772 MAX 0.345213 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75376.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75376.7 PRESSURE: 46815500 5.44082 98.224 -98.883 98.224 -351.348 -263.674 -98.883 -263.674 -398.097 GPRESSURE: 46815500 -121.959 26.4457 -80.3111 -10.8775 -253.697 -188.811 -44.1116 -27.7388 -311.54 PRESSAVG: 46815500 -40.6 26.0681 34.145 26.0681 34.2794 -48.6232 34.145 -48.6232 -27.6459 GPRESSAVG: 46815500 -39.7957 25.6835 32.9992 25.361 34.6126 -48.81 33.9223 -50.0268 -27.3599 TIMING: 46815500 CPU: 75375.7, 0.00924188/step Wall: 75375.7, 0.00924188/step, 8.17521 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46815500 1845.1489 10651.5239 6853.7304 93.1808 -81529.5967 707.9880 0.0000 0.0000 24445.2195 -36932.8052 310.6530 -61378.0246 -36762.1167 310.5076 -248.0014 -229.0654 351283.5273 -11.3222 -10.8477 PRESSURE: 46816000 -264.298 -51.0788 20.5025 -51.0788 -41.9424 -14.6207 20.5025 -14.6207 3.98379 GPRESSURE: 46816000 -58.5025 -11.5085 -40.6875 -260.905 -181.683 -212.136 184.362 162.117 -15.8842 PRESSAVG: 46816000 2.18395 15.32 62.0259 15.32 27.6431 -89.0335 62.0259 -89.0335 -9.37626 GPRESSAVG: 46816000 1.69096 15.9343 60.7697 15.7154 26.4566 -88.4028 61.1436 -89.0206 -6.5758 TIMING: 46816000 CPU: 75380.3, 0.00926967/step Wall: 75380.3, 0.00926967/step, 8.1985 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46816000 1917.2727 10328.1745 6954.1971 71.5265 -81577.0987 730.9311 0.0000 0.0000 24291.4750 -37283.5218 308.6992 -61574.9968 -37097.0912 309.8261 -100.7523 -85.3566 351111.1366 6.8169 7.1906 PRESSURE: 46816500 295.339 58.1545 -23.295 58.1545 -162.436 -45.1806 -23.295 -45.1806 181.787 GPRESSURE: 46816500 134.539 138.208 -63.5273 399.464 88.5571 -12.2609 230.851 -53.9189 180.042 PRESSAVG: 46816500 -5.56389 60.3206 39.8916 60.3206 32.4567 1.53546 39.8916 1.53546 -23.997 GPRESSAVG: 46816500 -4.89462 61.4897 39.9199 59.4109 31.2585 0.280484 40.8252 1.9603 -24.8206 TIMING: 46816500 CPU: 75385, 0.00926795/step Wall: 75385, 0.00926795/step, 8.1957 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46816500 1892.6254 10352.7080 6933.7972 84.4421 -81391.4828 658.5363 0.0000 0.0000 24261.9152 -37207.4586 308.3236 -61469.3737 -37021.8205 308.3772 104.8966 134.3794 350684.2605 0.9653 0.5144 LDB: ============= START OF LOAD BALANCING ============== 75391.1 LDB: ============== END OF LOAD BALANCING =============== 75391.1 LDB: =============== DONE WITH MIGRATION ================ 75391.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75391.5 LDB: Largest compute 798 load 0.044743 is 13.6% of average load 0.327830 LDB: Average compute 0.011219 is 3.4% of average load 0.327830 LDB: TIME 75391.5 LOAD: AVG 0.32783 MAX 0.357802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75391.5 LOAD: AVG 0.32783 MAX 0.357802 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75391.5 LOAD: AVG 0.32783 MAX 0.34542 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75391.5 LDB: =============== DONE WITH MIGRATION ================ 75391.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46817000 -694.409 128.541 -341.98 128.541 -295.686 32.4939 -341.98 32.4939 -650.711 GPRESSURE: 46817000 -684.755 -32.392 -138.396 2.21145 -400.44 167.063 -412.633 -28.137 -484.564 PRESSAVG: 46817000 -32.2188 -17.1021 82.4015 -17.1021 42.7421 2.71064 82.4015 2.71064 14.1893 GPRESSAVG: 46817000 -31.8432 -15.9728 83.8955 -18.0647 41.2408 3.96097 81.4884 3.90031 15.8924 TIMING: 46817000 CPU: 75389.6, 0.00932774/step Wall: 75389.6, 0.00932774/step, 8.24728 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46817000 1950.4649 10447.9480 6912.0682 91.0944 -81377.9748 554.9540 0.0000 0.0000 24300.1296 -37121.3157 308.8092 -61421.4453 -36946.2988 309.2099 -546.9356 -523.2531 351658.8030 8.2376 8.4300 PRESSURE: 46817500 -180.529 -133.561 54.9194 -133.561 -82.9317 286.095 54.9194 286.095 -335.762 GPRESSURE: 46817500 -166.73 -61.46 87.7523 -279.178 -159.767 256.78 -57.0622 39.5002 -206.017 PRESSAVG: 46817500 17.8001 22.401 85.3638 22.401 20.9345 -2.99522 85.3638 -2.99522 -26.0414 GPRESSAVG: 46817500 16.161 21.5315 84.9987 24.4872 20.7758 -3.55443 84.4857 -5.12824 -26.685 TIMING: 46817500 CPU: 75394.2, 0.00919911/step Wall: 75394.2, 0.00919911/step, 8.13227 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46817500 1889.3934 10485.3652 6871.6702 96.9462 -81202.7078 624.7914 0.0000 0.0000 24406.3256 -36828.2159 310.1588 -61234.5415 -36647.5656 310.3970 -199.7409 -177.5045 351894.7004 4.2311 3.4173 PRESSURE: 46818000 -7.4501 -66.6944 249.827 -66.6944 -177.201 665.48 249.827 665.48 174.797 GPRESSURE: 46818000 113.483 108.793 263.05 16.8652 -187.981 628.204 333.413 542.955 136.508 PRESSAVG: 46818000 -25.0971 6.92289 46.8481 6.92289 -15.4982 18.925 46.8481 18.925 48.1303 GPRESSAVG: 46818000 -24.6164 5.76219 48.4627 5.23225 -16.7308 20.1198 46.9878 18.6116 50.4294 TIMING: 46818000 CPU: 75398.8, 0.00923397/step Wall: 75398.8, 0.00923397/step, 8.16181 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46818000 1932.6848 10407.3716 6854.7327 90.7704 -81185.6374 569.0514 0.0000 0.0000 24631.1834 -36699.8431 313.0163 -61331.0265 -36519.9813 310.9305 -3.2846 20.6698 352547.1652 2.5117 3.0274 PRESSURE: 46818500 323.005 -157.46 468.825 -157.46 26.021 346.703 468.825 346.703 236.403 GPRESSURE: 46818500 347.979 -15.3331 262.263 -328.77 255.93 293.706 276.046 85.2514 12.6738 PRESSAVG: 46818500 -33.8993 34.3784 61.7325 34.3784 -14.4043 8.47659 61.7325 8.47659 -8.01397 GPRESSAVG: 46818500 -33.7359 33.8357 61.1509 33.2897 -15.8946 8.87463 60.3137 7.49958 -9.99348 TIMING: 46818500 CPU: 75403.5, 0.00927278/step Wall: 75403.5, 0.00927278/step, 8.19482 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46818500 1895.5221 10385.5368 6942.7704 92.8675 -81238.3962 607.7111 0.0000 0.0000 24553.5582 -36760.4300 312.0298 -61313.9882 -36582.3340 310.8789 195.1432 205.5276 350689.5589 -18.7725 -19.8747 LDB: ============= START OF LOAD BALANCING ============== 75405.9 LDB: ============== END OF LOAD BALANCING =============== 75405.9 LDB: =============== DONE WITH MIGRATION ================ 75405.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75406.3 LDB: Largest compute 3084 load 0.041893 is 12.8% of average load 0.328512 LDB: Average compute 0.011190 is 3.4% of average load 0.328512 LDB: TIME 75406.3 LOAD: AVG 0.328512 MAX 0.365122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75406.3 LOAD: AVG 0.328512 MAX 0.365122 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75406.3 LOAD: AVG 0.328512 MAX 0.346336 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75406.3 LDB: =============== DONE WITH MIGRATION ================ 75406.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46819000 287.929 -56.805 78.246 -56.805 -158.723 -365.711 78.246 -365.711 329.181 GPRESSURE: 46819000 360.34 40.463 116.51 -75.1123 -222.943 -177.435 -116.475 -250.001 358.788 PRESSAVG: 46819000 -23.9935 50.4464 -10.2165 50.4464 5.59512 -14.618 -10.2165 -14.618 3.84063 GPRESSAVG: 46819000 -23.7863 51.5984 -10.524 49.0709 5.32595 -14.8411 -9.5419 -14.2455 5.01108 TIMING: 46819000 CPU: 75408.1, 0.00924937/step Wall: 75408.1, 0.00924937/step, 8.17285 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46819000 1853.1693 10404.0623 6919.9580 99.1241 -81278.6827 573.4473 0.0000 0.0000 24499.0228 -36929.8989 311.3368 -61428.9216 -36750.7272 311.2762 152.7957 165.3947 350368.3009 -4.8526 -4.4831 PRESSURE: 46819500 -98.0341 -87.1261 -307.804 -87.1261 -283.495 -473.558 -307.804 -473.558 464.241 GPRESSURE: 46819500 -112.731 34.2336 -337.852 18.5827 -123.05 -304.143 -105.699 -278.166 330.836 PRESSAVG: 46819500 -57.5303 11.7485 8.91977 11.7485 43.8914 -12.38 8.91977 -12.38 8.60902 GPRESSAVG: 46819500 -58.8466 10.8988 7.83597 12.2971 44.3142 -12.727 10.7798 -11.0641 9.05744 TIMING: 46819500 CPU: 75412.7, 0.00924234/step Wall: 75412.7, 0.00924234/step, 8.16535 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46819500 1902.3707 10293.1441 6861.2734 92.3698 -80941.7076 263.5497 0.0000 0.0000 24241.0829 -37287.9172 308.0588 -61529.0001 -37104.9213 308.8325 27.5705 31.6850 349392.4620 -1.6766 -1.8250 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 -624.111 -245.233 -160.733 -245.233 -889.804 -88.3597 -160.733 -88.3597 -1010.92 GPRESSURE: 46820000 -567.806 -66.5376 -138.46 -223.8 -980.86 -168.048 -151.714 -90.557 -912.267 PRESSAVG: 46820000 -17.2059 -9.55117 -54.6591 -9.55117 53.9171 -77.1938 -54.6591 -77.1938 12.9202 GPRESSAVG: 46820000 -16.6788 -9.4521 -55.2762 -8.47065 52.209 -75.3411 -54.6031 -79.4309 15.217 TIMING: 46820000 CPU: 75417.5, 0.00957973/step Wall: 75417.5, 0.00957973/step, 8.46209 hours remaining, 3926.589844 MB of memory 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 1979.4729 10402.5636 6868.7558 104.7012 -81487.0219 494.3655 0.0000 0.0000 24481.3449 -37155.8180 311.1121 -61637.1629 -36980.2958 309.0509 -841.6130 -820.3110 350287.9707 16.5438 16.9157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46820000 LDB: ============= START OF LOAD BALANCING ============== 75420.9 LDB: ============== END OF LOAD BALANCING =============== 75420.9 LDB: =============== DONE WITH MIGRATION ================ 75420.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75421.3 LDB: Largest compute 3083 load 0.044201 is 13.4% of average load 0.329878 LDB: Average compute 0.011264 is 3.4% of average load 0.329878 LDB: TIME 75421.3 LOAD: AVG 0.329878 MAX 0.355338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75421.3 LOAD: AVG 0.329878 MAX 0.355338 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75421.3 LOAD: AVG 0.329878 MAX 0.347659 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75421.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75421.3 PRESSURE: 46820500 -1002.61 51.3192 356.738 51.3192 -767.037 -322.915 356.738 -322.915 -377.158 GPRESSURE: 46820500 -887.324 3.93993 356.058 56.5898 -821.492 -221.154 442.824 -412.125 -386.792 PRESSAVG: 46820500 -62.2281 22.9477 42.4035 22.9477 54.7767 -19.002 42.4035 -19.002 8.63329 GPRESSAVG: 46820500 -63.0297 20.5937 43.8661 24.3302 55.9936 -18.4178 42.8466 -17.7365 10.0312 TIMING: 46820500 CPU: 75422.1, 0.00924091/step Wall: 75422.1, 0.00924091/step, 8.16152 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46820500 1963.6027 10375.9210 6913.7298 98.8235 -81291.1178 443.2464 0.0000 0.0000 24337.0411 -37158.7534 309.2783 -61495.7945 -36985.8407 310.2642 -715.6028 -698.5361 350874.6816 0.3939 0.9983 PRESSURE: 46821000 196.959 12.0349 132.298 12.0349 -474.446 -50.978 132.298 -50.978 -482.793 GPRESSURE: 46821000 194.945 8.79185 132.439 -23.7212 -579.091 -145.848 32.1111 149.346 -328.008 PRESSAVG: 46821000 -31.2127 -2.3394 11.5371 -2.3394 43.2668 -54.4634 11.5371 -54.4634 -21.6209 GPRESSAVG: 46821000 -31.1555 -1.25834 10.1829 -3.26895 42.6159 -55.3206 13.0589 -54.7775 -21.7465 TIMING: 46821000 CPU: 75426.7, 0.00922956/step Wall: 75426.7, 0.00922956/step, 8.15021 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46821000 1898.7752 10458.6919 6926.9807 100.4136 -81353.5544 492.4686 0.0000 0.0000 24450.1306 -37026.0937 310.7154 -61476.2243 -36857.7009 309.5184 -253.4267 -237.3845 351114.9918 -3.1889 -3.4287 PRESSURE: 46821500 -266.251 121.723 60.1213 121.723 179.71 -475.106 60.1213 -475.106 -392.585 GPRESSURE: 46821500 -228.754 47.7843 138.049 -71.095 191.692 -368.846 -51.8075 -251.289 -358.18 PRESSAVG: 46821500 27.3733 52.6778 -59.9538 52.6778 19.4845 -37.8114 -59.9538 -37.8114 -14.7216 GPRESSAVG: 46821500 29.4236 50.5836 -59.128 51.6257 18.724 -37.1448 -61.7909 -37.3483 -14.5534 TIMING: 46821500 CPU: 75431.4, 0.00927532/step Wall: 75431.4, 0.00927532/step, 8.18934 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46821500 1965.2513 10468.5823 6873.1605 84.0141 -81487.2275 658.9284 0.0000 0.0000 24227.8211 -37209.4697 307.8903 -61437.2909 -37031.4012 309.0388 -159.7083 -131.7473 350258.8775 10.7120 11.1981 LDB: ============= START OF LOAD BALANCING ============== 75435.7 LDB: ============== END OF LOAD BALANCING =============== 75435.7 LDB: =============== DONE WITH MIGRATION ================ 75435.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75436.1 LDB: Largest compute 3084 load 0.044069 is 13.4% of average load 0.328694 LDB: Average compute 0.011230 is 3.4% of average load 0.328694 LDB: TIME 75436.1 LOAD: AVG 0.328694 MAX 0.358525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75436.1 LOAD: AVG 0.328694 MAX 0.358525 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75436.1 LOAD: AVG 0.328694 MAX 0.346516 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75436.1 LDB: =============== DONE WITH MIGRATION ================ 75436.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46822000 541.254 289.739 260.374 289.739 307.575 226.961 260.374 226.961 10.5474 GPRESSURE: 46822000 531.765 427.551 412.324 291.654 344.134 276.637 96.273 13.2592 83.9215 PRESSAVG: 46822000 104.687 62.6166 21.5527 62.6166 28.0923 -13.7146 21.5527 -13.7146 -14.6746 GPRESSAVG: 46822000 105.131 61.6333 19.999 61.5517 28.6005 -12.7872 22.8076 -16.9866 -13.1829 TIMING: 46822000 CPU: 75436, 0.00927686/step Wall: 75436, 0.00927686/step, 8.18941 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46822000 1922.5385 10411.6935 6855.6955 102.5064 -81541.6748 718.8039 0.0000 0.0000 24344.9327 -37185.5044 309.3786 -61530.4371 -37004.5120 310.2657 286.4589 319.9403 349211.9069 39.3681 40.1828 PRESSURE: 46822500 597.429 107.748 -55.9878 107.748 934.415 -193.982 -55.9878 -193.982 333.962 GPRESSURE: 46822500 664.363 130.242 11.3864 184.763 930.522 -62.3227 -68.6562 -233.809 313.404 PRESSAVG: 46822500 12.0701 21.399 -24.8447 21.399 -9.04677 32.2504 -24.8447 32.2504 -19.7429 GPRESSAVG: 46822500 11.2023 20.478 -25.4615 22.1833 -8.83576 32.0625 -24.7575 31.7421 -19.4393 TIMING: 46822500 CPU: 75440.6, 0.00919527/step Wall: 75440.6, 0.00919527/step, 8.1161 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46822500 1943.7000 10478.2599 6867.7122 88.5345 -81587.3341 897.2838 0.0000 0.0000 24412.3163 -36899.5274 310.2349 -61311.8437 -36721.6374 310.2759 621.9351 636.0964 350284.8783 -5.5732 -5.6909 PRESSURE: 46823000 -76.0262 88.1779 20.5531 88.1779 336.24 -173.371 20.5531 -173.371 245.461 GPRESSURE: 46823000 -1.01113 40.3948 163.844 -67.523 410.908 -161.831 96.419 -126.598 198.231 PRESSAVG: 46823000 30.4494 8.57639 27.1285 8.57639 35.0879 3.87606 27.1285 3.87606 -9.38445 GPRESSAVG: 46823000 29.1336 9.47628 27.1171 7.44645 35.7882 4.80894 26.7895 6.58416 -8.66137 TIMING: 46823000 CPU: 75445.3, 0.00927611/step Wall: 75445.3, 0.00927611/step, 8.18617 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46823000 1851.0323 10397.1839 6881.5892 82.4103 -81478.6842 667.6866 0.0000 0.0000 24511.4793 -37087.3026 311.4951 -61598.7819 -36894.0158 310.9265 168.5585 202.7093 350059.0808 18.7176 18.7535 LDB: ============= START OF LOAD BALANCING ============== 75450.5 LDB: ============== END OF LOAD BALANCING =============== 75450.5 LDB: =============== DONE WITH MIGRATION ================ 75450.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75450.9 LDB: Largest compute 3084 load 0.043658 is 13.2% of average load 0.329940 LDB: Average compute 0.011261 is 3.4% of average load 0.329940 LDB: TIME 75450.9 LOAD: AVG 0.32994 MAX 0.363718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75450.9 LOAD: AVG 0.32994 MAX 0.363718 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75450.9 LOAD: AVG 0.32994 MAX 0.347822 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75450.9 LDB: =============== DONE WITH MIGRATION ================ 75450.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46823500 233.918 -33.8665 -204.943 -33.8665 -87.9763 232.486 -204.943 232.486 -649.778 GPRESSURE: 46823500 194.411 86.7627 -225.88 -26.1713 1.77631 240.879 -81.8348 256.284 -673.887 PRESSAVG: 46823500 -58.9543 -3.91321 33.6899 -3.91321 73.3661 -7.05602 33.6899 -7.05602 -6.14061 GPRESSAVG: 46823500 -57.1563 -5.8233 34.2005 -4.76252 72.6628 -6.71112 32.4075 -7.70943 -5.99293 TIMING: 46823500 CPU: 75449.9, 0.00933924/step Wall: 75449.9, 0.00933924/step, 8.24058 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46823500 1907.5164 10521.6240 6897.5697 87.4540 -81541.0420 566.6817 0.0000 0.0000 24390.5630 -37169.6331 309.9584 -61560.1961 -36993.8272 310.2700 -167.9457 -159.2331 350573.8272 2.7571 3.1712 PRESSURE: 46824000 163.751 233.427 -271.693 233.427 375.507 -304.71 -271.693 -304.71 348.715 GPRESSURE: 46824000 236.671 112.031 -352.049 140.662 311.674 -405.44 -239.681 3.19747 377.613 PRESSAVG: 46824000 -3.42782 47.6651 -0.192716 47.6651 -37.8991 -49.3988 -0.192716 -49.3988 -44.4482 GPRESSAVG: 46824000 -2.72391 47.6344 -0.180825 46.143 -36.8852 -49.9327 0.589897 -49.0147 -44.9927 TIMING: 46824000 CPU: 75454.5, 0.00921736/step Wall: 75454.5, 0.00921736/step, 8.13176 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46824000 1884.3947 10496.2568 6890.7993 84.6158 -81620.7002 855.8414 0.0000 0.0000 24378.4845 -37030.3076 309.8050 -61408.7922 -36838.9434 310.0063 295.9911 308.6527 350942.1694 -28.5917 -28.2006 PRESSURE: 46824500 542.218 -328.402 103.674 -328.402 416.594 171.653 103.674 171.653 212.262 GPRESSURE: 46824500 458.297 -343.404 27.6419 -132.578 630.037 242.586 -12.1813 219.174 136.83 PRESSAVG: 46824500 -45.8479 39.6093 16.9552 39.6093 34.376 10.3868 16.9552 10.3868 20.5604 GPRESSAVG: 46824500 -44.8065 40.4048 15.5102 38.2876 34.2582 10.341 15.8173 11.2658 21.8903 TIMING: 46824500 CPU: 75459.2, 0.00926496/step Wall: 75459.2, 0.00926496/step, 8.17247 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46824500 1906.4770 10396.4916 6905.9757 96.7897 -81589.2518 661.4316 0.0000 0.0000 24461.2535 -37160.8328 310.8568 -61622.0863 -36979.2543 310.3371 390.3578 408.3881 348347.8733 3.0295 3.7807 LDB: ============= START OF LOAD BALANCING ============== 75465.3 LDB: ============== END OF LOAD BALANCING =============== 75465.3 LDB: =============== DONE WITH MIGRATION ================ 75465.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75465.7 LDB: Largest compute 3083 load 0.046365 is 14.1% of average load 0.328269 LDB: Average compute 0.011186 is 3.4% of average load 0.328269 LDB: TIME 75465.7 LOAD: AVG 0.328269 MAX 0.350323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75465.7 LOAD: AVG 0.328269 MAX 0.350323 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75465.7 LOAD: AVG 0.328269 MAX 0.34569 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75465.7 LDB: =============== DONE WITH MIGRATION ================ 75465.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46825000 WRITING COORDINATES TO RESTART FILE AT STEP 46825000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46825000 388.269 356.94 -306.764 356.94 265.699 247.401 -306.764 247.401 614.45 GPRESSURE: 46825000 231.585 421.628 -193.711 235.833 519.912 86.5127 -249.831 319.216 526.871 PRESSAVG: 46825000 -2.99501 4.22254 5.47104 4.22254 19.2033 -31.127 5.47104 -31.127 -30.8248 GPRESSAVG: 46825000 -1.65006 2.4396 6.87179 3.19747 18.6048 -31.1973 7.16659 -32.3821 -31.7706 TIMING: 46825000 CPU: 75463.8, 0.00928609/step Wall: 75463.8, 0.00928609/step, 8.18981 hours remaining, 3926.589844 MB of memory 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 1853.2229 10584.1017 6878.7631 88.1377 -81700.7222 940.3394 0.0000 0.0000 24276.2333 -37079.9242 308.5055 -61356.1574 -36910.7135 310.1595 422.8058 426.1227 351101.7173 -4.8722 -4.9386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46825000 WRITING VELOCITIES TO RESTART FILE AT STEP 46825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46825500 246.541 132.91 206.449 132.91 168.724 135.457 206.449 135.457 124.138 GPRESSURE: 46825500 200.463 124.503 157.332 -96.0971 238.645 161.018 50.6731 -73.5085 151.52 PRESSAVG: 46825500 -44.9927 28.8937 37.344 28.8937 9.85902 24.2475 37.344 24.2475 -24.3332 GPRESSAVG: 46825500 -45.9219 29.4761 35.9178 28.3559 9.65207 24.2072 35.7252 24.7542 -23.8111 TIMING: 46825500 CPU: 75468.4, 0.00926652/step Wall: 75468.4, 0.00926652/step, 8.17127 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46825500 1910.4365 10531.4633 6948.9121 109.0573 -81814.5802 891.5682 0.0000 0.0000 24449.2663 -36973.8765 310.7045 -61423.1429 -36800.6506 310.5697 179.8009 196.8758 350266.3241 -19.8223 -20.0270 PRESSURE: 46826000 173.275 -85.3962 134.651 -85.3962 574.823 338.086 134.651 338.086 219.956 GPRESSURE: 46826000 144.186 -219.445 138.574 22.9887 585.489 276.39 142.728 338.485 213.022 PRESSAVG: 46826000 -36.2153 39.9939 -24.7814 39.9939 24.7767 5.75939 -24.7814 5.75939 16.4886 GPRESSAVG: 46826000 -35.9362 37.0753 -23.4514 42.5797 25.9898 7.28033 -25.1794 5.09721 15.677 TIMING: 46826000 CPU: 75473.1, 0.00923257/step Wall: 75473.1, 0.00923257/step, 8.14005 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46826000 1872.0528 10502.3410 6876.1623 92.9365 -81454.9471 676.8973 0.0000 0.0000 24254.6602 -37179.8970 308.2314 -61434.5572 -36990.2413 310.2006 322.6846 314.2324 350923.5281 1.6833 1.9102 PRESSURE: 46826500 222.922 232.402 306.485 232.402 275.198 153.97 306.485 153.97 -304.424 GPRESSURE: 46826500 51.1291 172.404 241.438 82.1371 282.734 91.0894 316.146 92.7361 -138.181 PRESSAVG: 46826500 20.6179 46.6397 17.6465 46.6397 -26.1358 -38.2361 17.6465 -38.2361 -21.9731 GPRESSAVG: 46826500 22.697 48.2021 16.9555 44.6692 -26.9041 -35.3048 15.8327 -38.3035 -24.0916 TIMING: 46826500 CPU: 75477.6, 0.00917603/step Wall: 75477.6, 0.00917603/step, 8.08892 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46826500 1920.6337 10499.4783 6915.0859 75.9251 -81550.4021 551.1705 0.0000 0.0000 24401.7036 -37186.4050 310.1000 -61588.1086 -36999.4294 309.5896 64.5653 65.2273 349298.1891 -9.1637 -9.4329 LDB: ============= START OF LOAD BALANCING ============== 75480.1 LDB: ============== END OF LOAD BALANCING =============== 75480.1 LDB: =============== DONE WITH MIGRATION ================ 75480.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75480.5 LDB: Largest compute 3083 load 0.043359 is 13.2% of average load 0.328758 LDB: Average compute 0.011231 is 3.4% of average load 0.328758 LDB: TIME 75480.5 LOAD: AVG 0.328758 MAX 0.35609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75480.5 LOAD: AVG 0.328758 MAX 0.35609 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75480.5 LOAD: AVG 0.328758 MAX 0.346428 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75480.5 LDB: =============== DONE WITH MIGRATION ================ 75480.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46827000 280.805 98.1782 60.9215 98.1782 -154.508 77.3078 60.9215 77.3078 214.739 GPRESSURE: 46827000 257.984 152.536 44.8424 61.4612 -139.801 247.867 -60.711 -12.8292 338.662 PRESSAVG: 46827000 14.9424 23.7142 27.4913 23.7142 8.35524 4.95646 27.4913 4.95646 -12.7375 GPRESSAVG: 46827000 15.3717 23.6238 28.2572 24.5746 9.4592 4.2446 26.9413 5.76861 -11.5022 TIMING: 46827000 CPU: 75482.3, 0.00924052/step Wall: 75482.3, 0.00924052/step, 8.1445 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46827000 1903.0574 10485.5237 6891.5207 88.6864 -81224.7878 512.9988 0.0000 0.0000 24555.5187 -36787.4822 312.0547 -61343.0009 -36613.7199 310.3448 113.6786 152.2814 350886.8334 3.5200 4.4429 PRESSURE: 46827500 -338.914 -285.788 358.165 -285.788 -533.511 -173.919 358.165 -173.919 16.9193 GPRESSURE: 46827500 -429.855 -57.3033 275.87 -139.098 -375.489 -244.807 281.502 61.3313 18.3641 PRESSAVG: 46827500 9.68233 -32.7858 -9.2773 -32.7858 42.7783 -28.8304 -9.2773 -28.8304 18.5344 GPRESSAVG: 46827500 10.6227 -33.9936 -9.28041 -32.8736 43.5319 -28.0086 -9.6647 -27.1613 17.9846 TIMING: 46827500 CPU: 75486.9, 0.00927356/step Wall: 75486.9, 0.00927356/step, 8.17232 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46827500 1936.7070 10488.4602 6920.2562 83.0454 -81163.9181 411.0549 0.0000 0.0000 24477.9288 -36846.4655 311.0687 -61324.3943 -36657.0662 311.1624 -285.1686 -262.3266 350728.2885 23.6650 24.0464 PRESSURE: 46828000 -840.031 -10.7708 -511.311 -10.7708 -516.034 79.4611 -511.311 79.4611 -186.091 GPRESSURE: 46828000 -757.548 -73.244 -321.236 66.5987 -423.442 178.729 -249.359 112.605 -335.703 PRESSAVG: 46828000 -38.0072 21.302 15.8455 21.302 30.7834 -26.4904 15.8455 -26.4904 28.2727 GPRESSAVG: 46828000 -38.8017 22.0258 15.3429 21.6818 32.0589 -27.166 14.2609 -27.2771 28.6522 TIMING: 46828000 CPU: 75491.5, 0.00924553/step Wall: 75491.5, 0.00924554/step, 8.14634 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46828000 1908.9499 10423.9634 6889.8869 82.2471 -81418.8149 529.3779 0.0000 0.0000 24384.8064 -37199.5833 309.8853 -61584.3897 -37018.3734 310.5128 -514.0520 -505.5644 349979.3687 7.0163 7.3032 LDB: ============= START OF LOAD BALANCING ============== 75494.9 LDB: ============== END OF LOAD BALANCING =============== 75494.9 LDB: =============== DONE WITH MIGRATION ================ 75494.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75495.3 LDB: Largest compute 590 load 0.042940 is 13.1% of average load 0.328519 LDB: Average compute 0.011206 is 3.4% of average load 0.328519 LDB: TIME 75495.3 LOAD: AVG 0.328519 MAX 0.351884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75495.3 LOAD: AVG 0.328519 MAX 0.351884 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75495.3 LOAD: AVG 0.328519 MAX 0.346308 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75495.3 LDB: =============== DONE WITH MIGRATION ================ 75495.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46828500 153.936 -150.37 -230.69 -150.37 60.1805 164.915 -230.69 164.915 -137.613 GPRESSURE: 46828500 200.439 -231.074 -356.167 -143.241 111.721 180.851 -96.1706 161.901 -162.508 PRESSAVG: 46828500 -74.5705 -6.15532 -10.5197 -6.15532 24.3478 -28.3893 -10.5197 -28.3893 -11.3699 GPRESSAVG: 46828500 -74.2944 -4.97611 -10.9652 -5.84807 25.272 -28.0088 -8.95538 -28.9438 -10.6256 TIMING: 46828500 CPU: 75496.2, 0.00924596/step Wall: 75496.2, 0.00924595/step, 8.14543 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46828500 1932.8203 10464.1672 6879.3929 79.7335 -81246.9335 627.5079 0.0000 0.0000 24473.7278 -36789.5840 311.0153 -61263.3117 -36607.3616 310.7304 25.5010 49.8841 350215.3237 -20.5309 -19.8827 PRESSURE: 46829000 175.135 52.5031 76.8748 52.5031 -424.996 -125.285 76.8748 -125.285 -32.0355 GPRESSURE: 46829000 143.466 -5.7726 157.636 -129.081 -172.31 -84.1871 -15.0015 -264.432 -152.135 PRESSAVG: 46829000 -10.3946 49.5038 14.1574 49.5038 2.29861 -69.2119 14.1574 -69.2119 15.5165 GPRESSAVG: 46829000 -9.23431 49.9963 15.4083 49.7293 1.74816 -69.0981 14.4792 -68.6981 16.1965 TIMING: 46829000 CPU: 75500.8, 0.00926135/step Wall: 75500.8, 0.00926136/step, 8.15771 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46829000 1965.3277 10398.6021 6887.6666 88.8770 -81454.8305 708.1876 0.0000 0.0000 24338.7066 -37067.4629 309.2995 -61406.1696 -36885.7594 311.1681 -93.9653 -60.3261 349733.9319 2.4735 2.9035 PRESSURE: 46829500 369.828 -231.117 -337.448 -231.117 -6.12165 -59.4079 -337.448 -59.4079 723.474 GPRESSURE: 46829500 360.032 -186.373 -443.798 -199.069 67.5534 -96.8358 -116.648 0.757904 681.887 PRESSAVG: 46829500 52.5879 -31.608 23.8115 -31.608 30.1304 -43.4802 23.8115 -43.4802 17.3733 GPRESSAVG: 46829500 52.0089 -30.9358 22.5075 -29.5529 28.2794 -44.2384 23.7034 -42.9223 18.6141 TIMING: 46829500 CPU: 75505.4, 0.00930622/step Wall: 75505.4, 0.00930622/step, 8.19593 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46829500 1901.4277 10399.4917 6894.7522 101.9847 -81557.8821 823.1914 0.0000 0.0000 24315.0208 -37122.0136 308.9984 -61437.0344 -36927.5462 310.7941 362.3937 369.8242 349971.7087 33.3639 32.9675 LDB: ============= START OF LOAD BALANCING ============== 75509.8 LDB: ============== END OF LOAD BALANCING =============== 75509.8 LDB: =============== DONE WITH MIGRATION ================ 75509.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75510.1 LDB: Largest compute 666 load 0.042638 is 13.0% of average load 0.328400 LDB: Average compute 0.011227 is 3.4% of average load 0.328400 LDB: TIME 75510.1 LOAD: AVG 0.3284 MAX 0.365062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75510.1 LOAD: AVG 0.3284 MAX 0.365062 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75510.1 LOAD: AVG 0.3284 MAX 0.346241 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75510.1 LDB: =============== DONE WITH MIGRATION ================ 75510.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46830000 85.5046 -245.227 93.9148 -245.227 -83.1399 159.903 93.9148 159.903 504.327 GPRESSURE: 46830000 150.35 -262.826 -33.6086 -156.166 -32.159 125.605 -123.717 127.898 398.013 PRESSAVG: 46830000 -12.0259 -2.41923 -8.17677 -2.41923 -39.6518 -32.7847 -8.17677 -32.7847 11.0975 GPRESSAVG: 46830000 -12.2787 -3.98789 -9.0193 -2.17499 -39.6379 -31.0627 -8.58446 -33.5569 11.172 TIMING: 46830000 CPU: 75510.1, 0.00929649/step Wall: 75510.1, 0.00929649/step, 8.18607 hours remaining, 3926.589844 MB of memory 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 1860.1152 10380.7439 6897.6762 86.6930 -81640.5553 728.7076 0.0000 0.0000 24476.3453 -37210.2742 311.0486 -61686.6195 -37020.6867 309.4603 168.8972 172.0680 350189.4741 -13.5267 -13.5815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46830000 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: 46830500 -138.207 164.109 129.014 164.109 410.001 -442.847 129.014 -442.847 -53.0545 GPRESSURE: 46830500 -169.021 187.649 87.4348 89.3256 415.39 -319.355 -55.3658 -523.514 32.7562 PRESSAVG: 46830500 21.3391 -28.2002 -53.4151 -28.2002 -5.76946 -26.9081 -53.4151 -26.9081 1.28115 GPRESSAVG: 46830500 20.1309 -27.7895 -55.6552 -29.2353 -6.5484 -26.5053 -51.3784 -26.7676 0.474168 TIMING: 46830500 CPU: 75514.7, 0.00926585/step Wall: 75514.7, 0.00926585/step, 8.15781 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46830500 1862.4200 10456.2759 6868.5540 82.1967 -81683.9246 736.7588 0.0000 0.0000 24504.8367 -37172.8825 311.4107 -61677.7192 -36993.5651 310.2498 72.9132 93.0420 350540.2244 5.6169 4.6856 PRESSURE: 46831000 -11.124 -178.691 359.319 -178.691 68.2495 -134.751 359.319 -134.751 -12.7194 GPRESSURE: 46831000 125.173 -184.438 426.014 -324.944 -98.2412 -99.5512 179.034 -158.893 19.5492 PRESSAVG: 46831000 3.85423 -102.101 -62.3352 -102.101 18.8652 1.57208 -62.3352 1.57208 -5.14513 GPRESSAVG: 46831000 3.62452 -102.942 -61.4826 -99.9333 19.9385 0.880346 -63.7176 0.82573 -4.17022 TIMING: 46831000 CPU: 75519.4, 0.00932514/step Wall: 75519.4, 0.00932514/step, 8.20871 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46831000 1866.6778 10474.6712 6909.4820 103.7084 -81343.9436 707.6395 0.0000 0.0000 24500.3203 -36781.4445 311.3533 -61281.7647 -36619.0387 310.2615 14.8020 15.4938 350134.6706 5.8581 6.4643 LDB: ============= START OF LOAD BALANCING ============== 75524.6 LDB: ============== END OF LOAD BALANCING =============== 75524.6 LDB: =============== DONE WITH MIGRATION ================ 75524.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75525 LDB: Largest compute 798 load 0.043254 is 13.2% of average load 0.327092 LDB: Average compute 0.011156 is 3.4% of average load 0.327092 LDB: TIME 75525 LOAD: AVG 0.327092 MAX 0.354332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75525 LOAD: AVG 0.327092 MAX 0.354332 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75525 LOAD: AVG 0.327092 MAX 0.344748 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75525 LDB: =============== DONE WITH MIGRATION ================ 75525 Info: useSync: 1 useProxySync: 0 PRESSURE: 46831500 451.215 -94.6046 68.4028 -94.6046 482.236 293.657 68.4028 293.657 32.7015 GPRESSURE: 46831500 541.242 -122.823 134.285 -145.043 491.876 297.437 -0.634335 257.031 30.5192 PRESSAVG: 46831500 -43.5814 -36.113 -17.6733 -36.113 15.5557 13.844 -17.6733 13.844 6.62707 GPRESSAVG: 46831500 -41.7668 -34.3052 -16.9828 -39.9855 15.7159 13.5623 -18.3154 16.1664 8.11199 TIMING: 46831500 CPU: 75524, 0.00931545/step Wall: 75524, 0.00931544/step, 8.19888 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46831500 1925.4179 10540.4290 6970.0214 90.7539 -81247.4422 532.3224 0.0000 0.0000 24534.1921 -36654.3056 311.7837 -61188.4977 -36472.8681 312.0380 322.0509 354.5457 351308.3504 -7.1329 -5.9796 PRESSURE: 46832000 -90.8631 -142.236 -212.553 -142.236 -477.879 74.7881 -212.553 74.7881 -140.872 GPRESSURE: 46832000 -0.488899 -379.415 -53.9729 -338.267 -500.33 52.4328 -268.594 80.3745 -121.466 PRESSAVG: 46832000 11.4185 -53.1093 21.8496 -53.1093 21.5632 -13.8399 21.8496 -13.8399 21.7839 GPRESSAVG: 46832000 11.0492 -54.1054 23.7933 -52.4888 19.9274 -14.4751 19.9263 -16.2653 22.2178 TIMING: 46832000 CPU: 75528.7, 0.00925038/step Wall: 75528.7, 0.00925038/step, 8.14033 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46832000 1974.8660 10350.0529 6916.1197 97.3373 -81339.1704 663.7792 0.0000 0.0000 24528.3099 -36808.7055 311.7090 -61337.0154 -36620.9170 312.3250 -236.5381 -207.4285 350807.6103 18.2552 17.7315 PRESSURE: 46832500 23.1949 -172.854 -191.207 -172.854 21.7639 -122.334 -191.207 -122.334 -304.964 GPRESSURE: 46832500 62.596 -100.426 -124.896 -155.95 41.8524 -150.145 -156.958 -208.973 -244.053 PRESSAVG: 46832500 -15.5558 -27.4919 28.1695 -27.4919 28.407 -17.8277 28.1695 -17.8277 -8.74292 GPRESSAVG: 46832500 -16.6062 -27.368 27.3798 -25.2015 30.3672 -17.4532 28.3013 -16.2811 -10.3761 TIMING: 46832500 CPU: 75533.3, 0.00929397/step Wall: 75533.3, 0.00929397/step, 8.1774 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46832500 1922.3474 10386.0067 6865.2399 99.5204 -81649.6139 803.3523 0.0000 0.0000 24441.1957 -37131.9513 310.6019 -61573.1470 -36956.5675 310.3089 -86.6685 -46.5348 350300.7521 1.3694 1.1283 LDB: ============= START OF LOAD BALANCING ============== 75539.5 LDB: ============== END OF LOAD BALANCING =============== 75539.5 LDB: =============== DONE WITH MIGRATION ================ 75539.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75539.9 LDB: Largest compute 590 load 0.043913 is 13.4% of average load 0.328918 LDB: Average compute 0.011240 is 3.4% of average load 0.328918 LDB: TIME 75539.9 LOAD: AVG 0.328918 MAX 0.355273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75539.9 LOAD: AVG 0.328918 MAX 0.355273 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75539.9 LOAD: AVG 0.328918 MAX 0.346657 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75539.9 LDB: =============== DONE WITH MIGRATION ================ 75539.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46833000 -86.1177 -16.5305 109.662 -16.5305 -121.464 -68.8816 109.662 -68.8816 -470.599 GPRESSURE: 46833000 37.6044 41.7351 47.3104 86.0583 -176.281 -116.92 43.9686 47.7074 -512.986 PRESSAVG: 46833000 -87.3038 -30.7108 9.66235 -30.7108 66.6599 19.9591 9.66235 19.9591 10.3149 GPRESSAVG: 46833000 -86.9132 -30.61 9.87896 -32.8496 64.4785 19.6012 12.9203 21.4929 9.68151 TIMING: 46833000 CPU: 75538, 0.00937263/step Wall: 75538, 0.00937263/step, 8.24531 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46833000 1942.8641 10384.0393 6880.1245 89.8631 -81431.5789 575.5840 0.0000 0.0000 24447.1235 -37111.9804 310.6772 -61559.1039 -36929.8476 310.4504 -226.0602 -217.2210 350236.7093 -3.4430 -4.2510 PRESSURE: 46833500 -814.971 -29.7932 253.707 -29.7932 -207.086 34.7863 253.707 34.7863 244.294 GPRESSURE: 46833500 -676.222 68.2781 115.442 -175.219 -200.346 -43.5524 109.923 78.5182 192.359 PRESSAVG: 46833500 73.8948 28.3612 14.7008 28.3612 -62.5584 65.4339 14.7008 65.4339 2.86971 GPRESSAVG: 46833500 75.6956 30.4066 14.7626 26.9627 -63.2249 65.893 14.4576 65.5035 1.10818 TIMING: 46833500 CPU: 75542.6, 0.00923683/step Wall: 75542.6, 0.00923683/step, 8.12456 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46833500 1903.8050 10435.6082 6879.5617 85.1329 -81243.6464 541.0536 0.0000 0.0000 24285.6997 -37112.7853 308.6258 -61398.4850 -36933.7653 310.0983 -259.2545 -228.0699 352090.1937 4.7353 4.5263 PRESSURE: 46834000 -216.922 -54.588 -36.8984 -54.588 -228.855 -184.081 -36.8984 -184.081 -449.624 GPRESSURE: 46834000 -127.511 -45.3793 -33.38 -101.531 -254.35 -198.959 -88.9212 -321.429 -396.915 PRESSAVG: 46834000 -18.6372 3.39521 -44.4602 3.39521 0.313127 -30.6271 -44.4602 -30.6271 52.5546 GPRESSAVG: 46834000 -18.3263 2.53816 -42.4075 4.41272 1.36788 -30.808 -45.0954 -30.9896 55.2292 TIMING: 46834000 CPU: 75547.3, 0.00928649/step Wall: 75547.3, 0.00928649/step, 8.16696 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46834000 1907.7674 10281.0371 6903.6049 97.0068 -81331.4140 544.9974 0.0000 0.0000 24410.8377 -37186.1627 310.2161 -61597.0004 -37015.5862 309.1558 -298.4669 -259.5919 353022.2968 11.4102 12.7569 PRESSURE: 46834500 104.806 513.643 37.1207 513.643 521.619 -143.42 37.1207 -143.42 145.874 GPRESSURE: 46834500 139.654 203.189 131.991 388.792 404.388 -152.873 -244.037 57.9445 269.54 PRESSAVG: 46834500 72.5866 14.4342 14.1988 14.4342 -47.9402 -20.0645 14.1988 -20.0645 -26.4439 GPRESSAVG: 46834500 72.2212 15.4084 15.1432 14.4559 -47.5711 -18.7623 14.5956 -20.8361 -27.1936 TIMING: 46834500 CPU: 75551.9, 0.00930301/step Wall: 75551.9, 0.00930301/step, 8.18018 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46834500 1888.1756 10489.7300 6953.5421 92.7524 -81478.3267 625.8834 0.0000 0.0000 24250.1746 -37178.0686 308.1744 -61428.2432 -37000.3304 309.3398 257.4329 271.1940 349312.8871 -0.5991 -0.8478 LDB: ============= START OF LOAD BALANCING ============== 75554.4 LDB: ============== END OF LOAD BALANCING =============== 75554.4 LDB: =============== DONE WITH MIGRATION ================ 75554.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75554.7 LDB: Largest compute 3020 load 0.042104 is 12.8% of average load 0.328158 LDB: Average compute 0.011253 is 3.4% of average load 0.328158 LDB: TIME 75554.8 LOAD: AVG 0.328158 MAX 0.362385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75554.8 LOAD: AVG 0.328158 MAX 0.362385 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75554.8 LOAD: AVG 0.328158 MAX 0.345978 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75554.8 LDB: =============== DONE WITH MIGRATION ================ 75554.8 Info: useSync: 1 useProxySync: 0 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 -190.01 175.817 51.9512 175.817 119.944 -18.366 51.9512 -18.366 344.027 GPRESSURE: 46835000 -83.7001 153.322 19.6063 86.0757 108.749 -114.915 37.2882 30.772 284.703 PRESSAVG: 46835000 -86.0774 31.9659 4.62845 31.9659 39.6589 12.9885 4.62845 12.9885 9.74036 GPRESSAVG: 46835000 -86.1271 33.0882 5.5319 31.1195 39.1735 13.7114 3.35504 12.1719 7.44367 TIMING: 46835000 CPU: 75557.5, 0.0111951/step Wall: 75557.5, 0.0111951/step, 9.84233 hours remaining, 3926.589844 MB of memory 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 1946.8524 10353.8992 6901.4318 92.2753 -81237.2913 671.8916 0.0000 0.0000 24308.4930 -36962.4481 308.9155 -61270.9411 -36788.4706 310.4925 91.3202 103.2505 351707.3209 -12.2261 -13.1700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46835000 PRESSURE: 46835500 55.2636 239.992 -160.621 239.992 -125.53 176.574 -160.621 176.574 74.6269 GPRESSURE: 46835500 96.091 210.797 -295.716 110.141 -74.2858 118.556 -118.468 257.018 -7.51057 PRESSAVG: 46835500 26.8306 13.6288 6.04549 13.6288 -4.63954 -2.5551 6.04549 -2.5551 10.3279 GPRESSAVG: 46835500 26.5498 16.0723 4.94635 13.6357 -5.47278 -1.18317 7.28001 -1.42902 11.2112 TIMING: 46835500 CPU: 75562.1, 0.00916612/step Wall: 75562.1, 0.00916612/step, 8.05728 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46835500 1945.9654 10399.1954 6891.7739 86.9440 -81445.4430 666.3388 0.0000 0.0000 24454.4425 -37000.7830 310.7702 -61455.2255 -36823.5665 309.9018 1.4536 4.7649 350394.4913 10.8397 10.7627 PRESSURE: 46836000 69.1001 405.446 -37.2886 405.446 -11.3166 91.4307 -37.2886 91.4307 -103.797 GPRESSURE: 46836000 185.418 244.562 36.2611 615.579 22.0594 98.323 -104.974 52.1118 -152.504 PRESSAVG: 46836000 20.357 -7.27651 45.2289 -7.27651 -11.8732 37.6974 45.2289 37.6974 -4.17285 GPRESSAVG: 46836000 19.8956 -9.07901 45.1274 -6.27293 -10.842 37.0191 47.6491 35.9223 -3.1378 TIMING: 46836000 CPU: 75566.7, 0.00922912/step Wall: 75566.7, 0.00922912/step, 8.11137 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46836000 1952.2006 10492.2172 6949.4010 93.9490 -81308.4066 574.0064 0.0000 0.0000 24409.1710 -36837.4614 310.1949 -61246.6324 -36658.2652 310.5782 -15.3380 18.3246 350973.2570 1.4370 1.9719 LDB: ============= START OF LOAD BALANCING ============== 75570.1 LDB: ============== END OF LOAD BALANCING =============== 75570.1 LDB: =============== DONE WITH MIGRATION ================ 75570.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75570.4 LDB: Largest compute 3084 load 0.042861 is 13.1% of average load 0.327987 LDB: Average compute 0.011231 is 3.4% of average load 0.327987 LDB: TIME 75570.4 LOAD: AVG 0.327987 MAX 0.350371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75570.5 LOAD: AVG 0.327987 MAX 0.350371 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75570.5 LOAD: AVG 0.327987 MAX 0.345556 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75570.5 LDB: =============== DONE WITH MIGRATION ================ 75570.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46836500 446.582 -91.5282 67.0736 -91.5282 486.699 120.766 67.0736 120.766 512.514 GPRESSURE: 46836500 324.573 -363.459 32.9159 -32.1514 538 149.018 -95.8553 -113.431 653.349 PRESSAVG: 46836500 8.12514 35.6701 41.3006 35.6701 -36.0116 27.488 41.3006 27.488 24.5023 GPRESSAVG: 46836500 6.73126 36.1322 42.2914 32.7676 -35.3339 27.53 37.686 26.2939 24.8275 TIMING: 46836500 CPU: 75571.3, 0.00920929/step Wall: 75571.3, 0.00920929/step, 8.09266 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46836500 1923.8141 10481.1514 6914.3343 79.1035 -81432.0197 652.1210 0.0000 0.0000 24331.4375 -37050.0580 309.2071 -61381.4954 -36875.2448 309.7487 481.9316 505.3072 349470.2797 -1.1281 -1.2584 PRESSURE: 46837000 279.339 -44.1344 323.289 -44.1344 -204.087 178.986 323.289 178.986 47.3225 GPRESSURE: 46837000 182.316 -174.816 277.277 -113.52 -127.251 185.563 389.156 191.102 94.0768 PRESSAVG: 46837000 15.1372 -17.8247 74.7143 -17.8247 9.50307 37.7248 74.7143 37.7248 11.0698 GPRESSAVG: 46837000 13.814 -20.5691 74.8768 -20.2946 10.5362 38.0984 74.1149 37.8541 10.9398 TIMING: 46837000 CPU: 75575.9, 0.00919938/step Wall: 75575.9, 0.00919938/step, 8.08268 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46837000 1941.3798 10351.7147 6906.5251 81.9947 -81492.9214 677.7985 0.0000 0.0000 24235.7714 -37297.7371 307.9913 -61533.5085 -37120.8420 309.2099 40.8580 49.7141 350783.8546 11.9033 11.7633 PRESSURE: 46837500 -388.491 -198.381 -393.621 -198.381 -149.362 -112.779 -393.621 -112.779 -266.503 GPRESSURE: 46837500 -360.096 -114.077 -438.673 -413.986 -254.218 -171.614 -293.565 -45.8289 -122.462 PRESSAVG: 46837500 -5.30671 -26.6606 42.9359 -26.6606 -58.6662 37.4288 42.9359 37.4288 -16.5002 GPRESSAVG: 46837500 -6.21124 -24.4608 44.894 -28.2263 -60.0789 35.3748 42.9582 36.7271 -17.1431 TIMING: 46837500 CPU: 75580.5, 0.00921167/step Wall: 75580.5, 0.00921167/step, 8.09219 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46837500 1943.5892 10441.0424 6905.1460 95.2360 -81646.2737 752.2445 0.0000 0.0000 24068.3955 -37440.6202 305.8643 -61509.0157 -37273.2407 308.9412 -268.1187 -245.5919 352627.6130 -26.8244 -27.8111 LDB: ============= START OF LOAD BALANCING ============== 75584.8 LDB: ============== END OF LOAD BALANCING =============== 75584.8 LDB: =============== DONE WITH MIGRATION ================ 75584.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75585.2 LDB: Largest compute 3083 load 0.043560 is 13.3% of average load 0.328176 LDB: Average compute 0.011229 is 3.4% of average load 0.328176 LDB: TIME 75585.2 LOAD: AVG 0.328176 MAX 0.353496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75585.2 LOAD: AVG 0.328176 MAX 0.353496 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75585.2 LOAD: AVG 0.328176 MAX 0.345987 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75585.2 LDB: =============== DONE WITH MIGRATION ================ 75585.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46838000 -151.49 118.994 -74.5415 118.994 -113.059 -15.2193 -74.5415 -15.2193 -382.605 GPRESSURE: 46838000 -51.0423 48.7023 -34.7821 147.99 -179.004 49.9209 54.4313 22.6724 -351.859 PRESSAVG: 46838000 54.1103 -25.9397 55.3147 -25.9397 12.5332 2.3561 55.3147 2.35609 -15.5553 GPRESSAVG: 46838000 51.9012 -25.7159 55.1853 -23.5408 13.6773 3.74739 55.3262 2.0417 -14.8603 TIMING: 46838000 CPU: 75585.1, 0.00922405/step Wall: 75585.1, 0.00922405/step, 8.10179 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46838000 1873.7427 10415.1430 6913.1629 86.3155 -81419.8747 529.4815 0.0000 0.0000 24339.5453 -37262.4837 309.3101 -61602.0291 -37083.7768 308.5595 -215.7181 -193.9685 351554.9719 17.0294 16.9061 PRESSURE: 46838500 232.112 278.099 325.357 278.099 -176.38 -70.3341 325.357 -70.3341 356.359 GPRESSURE: 46838500 359.037 204.561 291.559 286.737 -146.756 -65.5925 312.795 205.388 234.345 PRESSAVG: 46838500 48.9295 37.7722 -61.6965 37.7722 -41.3627 29.8696 -61.6965 29.8696 4.52897 GPRESSAVG: 46838500 49.5546 39.6366 -59.1814 38.1366 -40.6994 30.2012 -63.0068 28.834 3.79534 TIMING: 46838500 CPU: 75589.7, 0.00914094/step Wall: 75589.7, 0.00914094/step, 8.02752 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46838500 1867.1859 10306.4454 6889.0023 93.2434 -81454.8299 790.8697 0.0000 0.0000 24504.9386 -37003.1445 311.4119 -61508.0831 -36819.0714 309.0412 137.3637 148.8750 352112.9263 4.0319 4.2168 PRESSURE: 46839000 311.246 -51.9167 125.28 -51.9167 -331.228 -247.234 125.28 -247.234 228.799 GPRESSURE: 46839000 338.287 -59.673 142.678 -152.406 -320.933 -155.004 185.531 -69.4197 238.278 PRESSAVG: 46839000 20.1346 60.5165 23.7776 60.5165 -52.3347 -0.218372 23.7776 -0.218372 -23.8009 GPRESSAVG: 46839000 18.0604 57.701 23.4858 60.305 -52.2728 -3.17677 22.7286 -1.04134 -23.9768 TIMING: 46839000 CPU: 75594.3, 0.00918412/step Wall: 75594.3, 0.00918412/step, 8.06417 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46839000 1848.9189 10449.7202 6877.6221 92.7788 -81369.1818 672.4372 0.0000 0.0000 24412.2616 -37015.4430 310.2342 -61427.7046 -36841.1304 309.8432 69.6057 85.2105 350809.9649 -18.6670 -19.3964 LDB: ============= START OF LOAD BALANCING ============== 75599.5 LDB: ============== END OF LOAD BALANCING =============== 75599.5 LDB: =============== DONE WITH MIGRATION ================ 75599.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75599.9 LDB: Largest compute 3083 load 0.043738 is 13.4% of average load 0.326809 LDB: Average compute 0.011191 is 3.4% of average load 0.326809 LDB: TIME 75599.9 LOAD: AVG 0.326809 MAX 0.350652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75599.9 LOAD: AVG 0.326809 MAX 0.350652 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75599.9 LOAD: AVG 0.326809 MAX 0.344545 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75599.9 LDB: =============== DONE WITH MIGRATION ================ 75599.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46839500 -101.325 94.0052 218.498 94.0052 360.367 310.78 218.498 310.78 74.2118 GPRESSURE: 46839500 -112.361 86.8068 207.733 204.534 446.23 400.827 138.441 348.354 -18.1571 PRESSAVG: 46839500 -20.4384 1.61753 -4.12797 1.61753 5.25607 0.0378827 -4.12797 0.0378828 -23.8536 GPRESSAVG: 46839500 -20.8081 1.88578 -4.02475 1.16329 6.67628 1.94674 -2.17301 0.616022 -25.4659 TIMING: 46839500 CPU: 75598.9, 0.00916654/step Wall: 75598.9, 0.00916654/step, 8.04746 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46839500 1922.3076 10457.4908 6909.9738 99.4778 -81406.6039 726.1794 0.0000 0.0000 24553.4012 -36737.7735 312.0278 -61291.1746 -36553.9647 311.1838 111.0847 105.2373 351092.7320 -13.0120 -13.1993 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 -374.521 77.1865 369.564 77.1865 -166.723 204.646 369.564 204.646 -474.63 GPRESSURE: 46840000 -440.435 -113.013 220.238 57.2404 -139.292 420.055 221.12 2.58703 -411.162 PRESSAVG: 46840000 55.5641 62.6794 68.0898 62.6794 -42.0933 10.5798 68.0898 10.5798 23.8562 GPRESSAVG: 46840000 55.9602 62.1364 67.9362 62.2965 -42.4256 11.6232 68.2762 9.03047 25.5788 TIMING: 46840000 CPU: 75603.5, 0.00926412/step Wall: 75603.5, 0.00926412/step, 8.13184 hours remaining, 3926.589844 MB of memory 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 1925.4478 10468.6533 6862.0988 87.7990 -81411.7899 687.1538 0.0000 0.0000 24390.2445 -36990.3925 309.9544 -61380.6371 -36816.3311 310.7305 -338.6245 -330.2965 351380.3287 12.4423 13.0378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46840000 PRESSURE: 46840500 110.853 102.809 122.57 102.809 -153.858 183.535 122.57 183.535 -297.088 GPRESSURE: 46840500 94.4043 28.2186 110.529 10.5974 -110.501 204.54 207.987 214.859 -218.18 PRESSAVG: 46840500 13.0327 -8.22105 94.1117 -8.22105 -18.1067 26.6543 94.1117 26.6543 21.0726 GPRESSAVG: 46840500 13.6327 -11.4059 94.5419 -9.39162 -18.0874 24.6961 95.2971 28.2436 21.5321 TIMING: 46840500 CPU: 75608.1, 0.00920861/step Wall: 75608.1, 0.00920861/step, 8.08183 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46840500 1890.3672 10341.9403 6961.9160 90.0024 -81376.0366 558.6610 0.0000 0.0000 24378.3433 -37154.8065 309.8032 -61533.1498 -36981.3521 309.9568 -113.3642 -78.0923 350402.0154 5.3329 5.6925 LDB: ============= START OF LOAD BALANCING ============== 75614.3 LDB: ============== END OF LOAD BALANCING =============== 75614.3 LDB: =============== DONE WITH MIGRATION ================ 75614.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75614.6 LDB: Largest compute 3084 load 0.041869 is 12.8% of average load 0.328374 LDB: Average compute 0.011223 is 3.4% of average load 0.328374 LDB: TIME 75614.6 LOAD: AVG 0.328374 MAX 0.353868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75614.6 LOAD: AVG 0.328374 MAX 0.353868 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75614.7 LOAD: AVG 0.328374 MAX 0.346109 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75614.7 LDB: =============== DONE WITH MIGRATION ================ 75614.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46841000 -178.665 -70.6658 -68.0238 -70.6658 -338.425 -122.535 -68.0238 -122.535 -57.6568 GPRESSURE: 46841000 -250.91 -2.29631 -159.975 -132.351 -349.11 9.90071 83.7668 -201.659 14.969 PRESSAVG: 46841000 79.9055 4.83695 45.4375 4.83695 -51.9821 -20.806 45.4375 -20.806 15.1511 GPRESSAVG: 46841000 79.3362 7.67081 44.8355 5.00382 -51.7747 -18.901 45.6734 -18.5351 14.5321 TIMING: 46841000 CPU: 75612.7, 0.00927833/step Wall: 75612.7, 0.00927833/step, 8.14173 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46841000 1951.6266 10370.2104 6909.0935 80.7363 -81423.3012 601.7391 0.0000 0.0000 24136.4883 -37373.4070 306.7296 -61509.8953 -37207.2222 308.5944 -191.5825 -195.0171 349995.5342 14.3582 14.0312 PRESSURE: 46841500 -329.478 85.3099 13.6832 85.3099 -323.07 -49.1555 13.6832 -49.1555 -420.917 GPRESSURE: 46841500 -283.22 77.6538 -38.8261 -15.5656 -288.332 82.8986 103.684 308.688 -454.634 PRESSAVG: 46841500 27.7786 44.3912 25.6165 44.3912 38.4817 27.7702 25.6165 27.7702 20.927 GPRESSAVG: 46841500 26.6198 44.8467 25.7038 44.3851 39.527 28.0456 24.4691 26.9592 19.938 TIMING: 46841500 CPU: 75617.4, 0.00926165/step Wall: 75617.4, 0.00926165/step, 8.12581 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46841500 1958.8350 10456.0623 6928.2075 85.9044 -81572.7722 579.0074 0.0000 0.0000 24435.9229 -37128.8328 310.5349 -61564.7556 -36950.0123 308.3778 -357.8219 -342.0618 350314.4903 29.0625 28.6950 PRESSURE: 46842000 -151.136 109.041 -126.76 109.041 272.402 -370.825 -126.76 -370.825 20.8748 GPRESSURE: 46842000 -133.559 -36.2711 -208.208 -137.76 225.461 -347.724 -141.967 -226.447 140.63 PRESSAVG: 46842000 61.2649 1.34528 14.8119 1.34528 -14.5019 19.31 14.8119 19.31 -10.442 GPRESSAVG: 46842000 60.5556 0.520415 13.5774 1.30437 -14.9431 20.3373 14.5159 21.6941 -10.2111 TIMING: 46842000 CPU: 75622, 0.00922885/step Wall: 75622, 0.00922885/step, 8.09575 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46842000 1872.7764 10329.2753 6947.0924 89.6828 -81218.1688 664.7172 0.0000 0.0000 24339.1418 -36975.4831 309.3050 -61314.6249 -36782.8669 309.7625 47.3801 77.5106 351148.2505 12.1070 11.8005 PRESSURE: 46842500 -821.266 325.156 -43.0178 325.156 -121.787 -325.842 -43.0178 -325.842 -226.652 GPRESSURE: 46842500 -796.901 323.479 124.585 334.228 -68.9592 -77.4904 -57.9206 -296.461 -199.932 PRESSAVG: 46842500 -0.367006 13.7921 -17.1198 13.7921 -50.9968 0.252269 -17.1198 0.252269 -23.4836 GPRESSAVG: 46842500 0.0876908 14.4711 -16.0892 14.4315 -52.6351 1.83537 -17.0385 -1.12774 -22.932 TIMING: 46842500 CPU: 75626.6, 0.00923179/step Wall: 75626.6, 0.00923179/step, 8.09705 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46842500 1897.9352 10441.3372 6882.1871 88.4118 -81314.8239 599.8065 0.0000 0.0000 24579.6451 -36825.5009 312.3613 -61405.1460 -36639.9858 310.3337 -389.9017 -355.2639 352459.0056 -24.9491 -25.1598 LDB: ============= START OF LOAD BALANCING ============== 75629.1 LDB: ============== END OF LOAD BALANCING =============== 75629.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75629.1 LDB: ============= START OF LOAD BALANCING ============== 75629.4 LDB: Largest compute 3083 load 0.043584 is 13.3% of average load 0.327014 LDB: Average compute 0.011157 is 3.4% of average load 0.327014 LDB: TIME 75629.4 LOAD: AVG 0.327014 MAX 0.349526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75629.4 LOAD: AVG 0.327014 MAX 0.349526 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75629.4 LOAD: AVG 0.327014 MAX 0.343995 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75629.4 LDB: =============== DONE WITH MIGRATION ================ 75629.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46843000 3.90766 228.274 8.84447 228.274 -520.571 -2.49257 8.84447 -2.49257 -434.668 GPRESSURE: 46843000 85.3797 222.936 -2.61268 115.732 -454.785 -42.0538 125.199 167.636 -484.032 PRESSAVG: 46843000 46.1562 -48.6662 34.8683 -48.6662 50.509 36.1892 34.8683 36.1892 -14.5045 GPRESSAVG: 46843000 48.253 -49.8594 35.9097 -46.6692 53.5903 36.3219 34.2886 34.5955 -14.8462 TIMING: 46843000 CPU: 75631.2, 0.00921827/step Wall: 75631.2, 0.00921827/step, 8.08391 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46843000 1920.8775 10365.4331 6976.2841 89.1126 -81442.3885 676.3812 0.0000 0.0000 24540.6476 -36873.6523 311.8657 -61414.2999 -36693.8878 311.2162 -317.1106 -284.4791 351689.6358 27.3869 28.9990 PRESSURE: 46843500 66.0614 -280.619 -133.589 -280.619 72.8652 106.402 -133.589 106.402 -111.367 GPRESSURE: 46843500 6.8489 -165.933 -162.012 -198.049 75.2897 206.625 -27.9255 233.113 6.01518 PRESSAVG: 46843500 49.5051 -16.7721 54.1896 -16.7721 -9.6263 -20.7071 54.1896 -20.7071 4.79603 GPRESSAVG: 46843500 49.4342 -17.8272 54.579 -17.7617 -11.5362 -17.8934 53.0405 -20.6066 5.4061 TIMING: 46843500 CPU: 75635.9, 0.00926997/step Wall: 75635.9, 0.00926997/step, 8.12796 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46843500 1867.5265 10359.9071 6946.6135 114.6627 -81603.0451 639.7144 0.0000 0.0000 24295.3527 -37379.2683 308.7485 -61674.6210 -37197.1475 310.2465 9.1866 29.3846 350159.0275 14.8916 14.4347 PRESSURE: 46844000 270.109 -113.447 277.662 -113.447 -290.637 111.465 277.662 111.465 -557.998 GPRESSURE: 46844000 69.2209 -75.8042 148.933 -158.967 -202.927 209.459 146.703 183.204 -394.019 PRESSAVG: 46844000 32.4857 -6.42571 29.4894 -6.42571 -7.40182 30.3534 29.4894 30.3534 14.8364 GPRESSAVG: 46844000 31.4317 -5.65255 28.0624 -4.75526 -6.86733 29.3994 29.5726 33.1979 15.8858 TIMING: 46844000 CPU: 75640.4, 0.00916213/step Wall: 75640.4, 0.00916213/step, 8.03213 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46844000 1883.1889 10541.0460 6971.4237 78.6760 -81283.8401 437.1021 0.0000 0.0000 24271.3361 -37101.0672 308.4433 -61372.4034 -36924.7775 309.8611 -192.8419 -175.9083 350855.9690 13.3067 13.4834 LDB: ============= START OF LOAD BALANCING ============== 75643.8 LDB: ============== END OF LOAD BALANCING =============== 75643.8 LDB: =============== DONE WITH MIGRATION ================ 75643.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75644.2 LDB: Largest compute 798 load 0.045172 is 13.7% of average load 0.329510 LDB: Average compute 0.011256 is 3.4% of average load 0.329510 LDB: TIME 75644.2 LOAD: AVG 0.32951 MAX 0.353808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75644.2 LOAD: AVG 0.32951 MAX 0.353808 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75644.2 LOAD: AVG 0.32951 MAX 0.347096 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75644.2 LDB: =============== DONE WITH MIGRATION ================ 75644.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46844500 -512.825 24.3459 -183.144 24.3459 -287.336 -272.086 -183.144 -272.086 -887.104 GPRESSURE: 46844500 -457.517 98.9595 28.5687 14.5661 -388.473 -405.825 -164.339 -172.886 -791.381 PRESSAVG: 46844500 -3.48529 26.2601 -6.25258 26.2601 62.0474 50.2857 -6.25258 50.2857 -16.9184 GPRESSAVG: 46844500 -2.49057 26.5768 -6.77109 25.9546 63.1969 48.7868 -6.88652 50.5924 -17.4682 TIMING: 46844500 CPU: 75645.1, 0.00924133/step Wall: 75645.1, 0.00924133/step, 8.10028 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46844500 1902.5730 10408.6161 6966.4498 82.4487 -81282.1815 428.2924 0.0000 0.0000 24299.8357 -37193.9658 308.8055 -61493.8015 -37008.7469 309.6609 -562.4215 -545.7901 350232.9031 13.8813 14.4127 WRITING COORDINATES TO DCD FILE AT STEP 46845000 WRITING COORDINATES TO RESTART FILE AT STEP 46845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46845000 58.3358 178.192 255.484 178.192 -125.464 5.9778 255.484 5.9778 -134.33 GPRESSURE: 46845000 55.1898 252.582 179.766 -21.6453 -221.469 17.0779 302.029 -41.8878 -18.2445 PRESSAVG: 46845000 16.5985 3.3344 -4.63734 3.3344 -73.515 46.4371 -4.63734 46.4371 15.4697 GPRESSAVG: 46845000 17.3483 2.74144 -5.50152 1.67026 -72.6425 48.6029 -4.34053 45.6112 17.1861 TIMING: 46845000 CPU: 75649.7, 0.00920254/step Wall: 75649.7, 0.00920254/step, 8.065 hours remaining, 3926.589844 MB of memory 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 1958.4168 10511.3082 6927.7869 90.2042 -81368.0892 643.7489 0.0000 0.0000 24373.4816 -36863.1426 309.7414 -61236.6243 -36686.4584 310.4066 -67.1528 -61.5078 350604.4010 -13.8156 -12.7027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46845000 PRESSURE: 46845500 -21.2898 -99.3337 -156.544 -99.3337 103.838 -72.0361 -156.544 -72.0361 17.4626 GPRESSURE: 46845500 114.29 -197.165 -48.7312 51.7897 -6.94612 -76.2617 -281.108 -141.67 15.5243 PRESSAVG: 46845500 35.4538 -23.2374 -11.8551 -23.2374 -7.82946 30.0871 -11.8551 30.0871 4.95427 GPRESSAVG: 46845500 35.749 -24.5313 -13.0614 -23.7073 -7.04012 29.4802 -11.6486 30.944 4.93744 TIMING: 46845500 CPU: 75654.3, 0.00925666/step Wall: 75654.3, 0.00925666/step, 8.11115 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46845500 1914.9779 10469.3245 6955.0771 85.0563 -81458.7119 795.8897 0.0000 0.0000 24484.5377 -36753.8486 311.1527 -61238.3863 -36581.1289 310.5922 33.3368 40.9560 352244.0700 10.8595 11.2154 LDB: ============= START OF LOAD BALANCING ============== 75658.6 LDB: ============== END OF LOAD BALANCING =============== 75658.6 LDB: =============== DONE WITH MIGRATION ================ 75658.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75659 LDB: Largest compute 3083 load 0.043463 is 13.3% of average load 0.326834 LDB: Average compute 0.011168 is 3.4% of average load 0.326834 LDB: TIME 75659 LOAD: AVG 0.326834 MAX 0.356551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75659 LOAD: AVG 0.326834 MAX 0.356551 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75659 LOAD: AVG 0.326834 MAX 0.344019 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75659 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75659 PRESSURE: 46846000 180.161 121.322 -341.845 121.322 -339.292 -116.592 -341.845 -116.592 -177.272 GPRESSURE: 46846000 134.847 164.443 -300.406 46.838 -255.092 -83.7153 -279.857 -68.8453 -124.426 PRESSAVG: 46846000 44.4385 -35.7981 10.593 -35.7981 -20.6148 -52.459 10.593 -52.459 -11.6397 GPRESSAVG: 46846000 44.4518 -35.5718 9.81316 -34.1682 -19.6075 -49.7365 10.3603 -56.9902 -9.71292 TIMING: 46846000 CPU: 75658.9, 0.00933117/step Wall: 75658.9, 0.00933117/step, 8.17514 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46846000 1904.7625 10395.8097 6979.0311 77.9079 -81102.6639 585.2865 0.0000 0.0000 24569.5869 -36590.2792 312.2335 -61159.8661 -36413.0832 311.2636 -112.1344 -81.5570 350429.5756 4.0613 5.0438 PRESSURE: 46846500 210.97 -111.338 -58.4159 -111.338 14.2769 -241.06 -58.4159 -241.06 570.929 GPRESSURE: 46846500 317.842 -137.364 35.6591 47.6842 35.1061 -242.49 -110.233 -216.734 568.712 PRESSAVG: 46846500 50.6843 -28.4512 -13.2525 -28.4512 -15.3561 -87.015 -13.2525 -87.015 -31.0124 GPRESSAVG: 46846500 50.5365 -28.7734 -11.3549 -29.4231 -16.2334 -85.9602 -16.0835 -85.3938 -29.8791 TIMING: 46846500 CPU: 75663.5, 0.00918036/step Wall: 75663.5, 0.00918037/step, 8.04175 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46846500 1904.2989 10350.4591 6932.2541 87.4764 -81443.6935 931.6112 0.0000 0.0000 24543.1465 -36694.4472 311.8975 -61237.5937 -36515.0450 311.4607 265.3920 307.2200 349626.3099 1.4386 1.4747 PRESSURE: 46847000 -310.318 262.198 6.17312 262.198 -204.98 42.6041 6.17312 42.6041 317.902 GPRESSURE: 46847000 -438.353 212.938 54.9928 169.229 -233.96 69.6484 -94.4138 104.552 518.284 PRESSAVG: 46847000 -12.261 -10.8075 85.9593 -10.8075 -16.6447 -26.3769 85.9593 -26.3769 12.793 GPRESSAVG: 46847000 -11.5756 -10.6131 84.1066 -12.7065 -17.0589 -24.8596 88.1828 -26.7997 12.005 TIMING: 46847000 CPU: 75668.1, 0.00916375/step Wall: 75668.1, 0.00916375/step, 8.02592 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46847000 1995.1647 10457.0691 6920.9811 88.6713 -81751.4628 819.6328 0.0000 0.0000 24410.6711 -37059.2728 310.2140 -61469.9439 -36891.1703 310.0333 -65.7987 -51.3431 350463.6737 -5.3709 -5.5432 LDB: ============= START OF LOAD BALANCING ============== 75673.3 LDB: ============== END OF LOAD BALANCING =============== 75673.3 LDB: =============== DONE WITH MIGRATION ================ 75673.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75673.7 LDB: Largest compute 798 load 0.043504 is 13.3% of average load 0.327617 LDB: Average compute 0.011221 is 3.4% of average load 0.327617 LDB: TIME 75673.7 LOAD: AVG 0.327617 MAX 0.358884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75673.7 LOAD: AVG 0.327617 MAX 0.358884 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75673.7 LOAD: AVG 0.327617 MAX 0.34462 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75673.7 LDB: =============== DONE WITH MIGRATION ================ 75673.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46847500 177.077 -376.082 -3.29225 -376.082 779.718 -177.138 -3.29225 -177.138 278.426 GPRESSURE: 46847500 265.495 -593.265 4.29705 -284.25 739.575 -141.291 0.341393 -144.256 289.343 PRESSAVG: 46847500 63.3137 -25.6845 39.2261 -25.6845 -55.5792 -9.55466 39.2261 -9.55466 -13.6112 GPRESSAVG: 46847500 63.0067 -25.9849 38.36 -27.3183 -55.5061 -10.1921 41.9697 -8.74929 -13.9861 TIMING: 46847500 CPU: 75672.7, 0.00919955/step Wall: 75672.7, 0.00919955/step, 8.056 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46847500 1905.6458 10419.8621 6907.3235 102.5039 -81418.5342 630.9197 0.0000 0.0000 24335.9968 -37116.2823 309.2650 -61452.2791 -36945.6906 309.5149 411.7403 431.4710 350770.5020 -1.9589 -2.1618 PRESSURE: 46848000 -161.494 405.539 44.1465 405.539 -449.593 167.749 44.1465 167.749 -149.77 GPRESSURE: 46848000 -203.589 412.016 -35.6254 390.087 -238.004 198.302 149.169 141.55 -231.203 PRESSAVG: 46848000 -51.6695 1.81925 51.5088 1.81925 38.2129 23.4772 51.5088 23.4772 7.86803 GPRESSAVG: 46848000 -53.2732 2.48454 52.2388 1.40574 38.3745 24.7174 50.1065 23.1752 7.79556 TIMING: 46848000 CPU: 75677.3, 0.00913822/step Wall: 75677.3, 0.00913821/step, 8.00101 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46848000 1920.1000 10423.1991 6967.8358 83.4193 -81337.6954 765.1473 0.0000 0.0000 24284.4021 -36893.5918 308.6093 -61177.9939 -36712.5902 310.4575 -253.6191 -224.2652 352867.6959 -1.8629 -2.3677 PRESSURE: 46848500 215.838 172.098 97.5156 172.098 33.5696 -354.123 97.5156 -354.123 -374.685 GPRESSURE: 46848500 178.105 -41.1688 110.797 90.3795 107.31 -303.616 -98.3155 -324.431 -348.795 PRESSAVG: 46848500 30.1481 49.2272 27.3387 49.2272 14.0903 55.3488 27.3387 55.3488 45.1021 GPRESSAVG: 46848500 32.0593 47.0571 28.3107 49.8162 13.6488 54.8054 27.1843 57.0739 44.6754 TIMING: 46848500 CPU: 75681.8, 0.00907874/step Wall: 75681.8, 0.00907874/step, 7.94768 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46848500 1890.9494 10386.0053 6935.5503 82.8217 -81650.7231 770.4493 0.0000 0.0000 24371.0874 -37213.8595 309.7110 -61584.9469 -37040.5123 309.7877 -41.7594 -21.1265 350499.3235 29.7802 30.1278 LDB: ============= START OF LOAD BALANCING ============== 75687.9 LDB: ============== END OF LOAD BALANCING =============== 75687.9 LDB: =============== DONE WITH MIGRATION ================ 75687.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75688.3 LDB: Largest compute 3083 load 0.042832 is 13.1% of average load 0.327140 LDB: Average compute 0.011214 is 3.4% of average load 0.327140 LDB: TIME 75688.3 LOAD: AVG 0.32714 MAX 0.360321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75688.3 LOAD: AVG 0.32714 MAX 0.360321 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75688.3 LOAD: AVG 0.32714 MAX 0.344627 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75688.3 LDB: =============== DONE WITH MIGRATION ================ 75688.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46849000 736.636 -144.144 7.4111 -144.144 184.637 -425.349 7.4111 -425.349 44.1992 GPRESSURE: 46849000 591.554 -259.076 88.4175 -165.803 258.286 -219.398 -156.361 -358.531 101.62 PRESSAVG: 46849000 -37.6991 30.9398 -4.76555 30.9398 2.36626 14.0554 -4.76555 14.0554 -19.9489 GPRESSAVG: 46849000 -38.1165 33.124 -4.92474 30.0751 1.74221 16.4498 -4.11729 12.9929 -21.9326 TIMING: 46849000 CPU: 75686.4, 0.00916151/step Wall: 75686.4, 0.00916151/step, 8.01887 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46849000 1899.0889 10547.2754 6931.2436 96.4611 -81630.5599 664.1701 0.0000 0.0000 24339.2714 -37153.0492 309.3066 -61492.3207 -36984.2305 308.6378 321.8240 317.1533 349683.0477 -18.4272 -19.4356 PRESSURE: 46849500 707.473 -107.604 25.8143 -107.604 128.28 87.1997 25.8143 87.1997 -199.375 GPRESSURE: 46849500 745.986 -97.3545 44.2557 -175.304 93.1806 65.1804 -73.821 -114.952 -167.197 PRESSAVG: 46849500 -4.94297 -2.87995 35.4932 -2.87995 -75.6443 2.40784 35.4932 2.40784 -20.2039 GPRESSAVG: 46849500 -4.70637 -2.65817 34.6973 -3.18992 -75.0651 1.06235 34.9121 -0.111936 -19.7089 TIMING: 46849500 CPU: 75691, 0.00918498/step Wall: 75691, 0.00918498/step, 8.03814 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46849500 1948.8014 10414.2964 6932.7487 88.0100 -81684.8915 744.2054 0.0000 0.0000 24407.1733 -37149.6563 310.1695 -61556.8296 -36963.6844 309.6122 212.1260 223.9899 349037.5826 -33.5971 -33.1601 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 98.2423 14.3446 89.4532 14.3446 290.292 17.5383 89.4532 17.5383 350.826 GPRESSURE: 46850000 51.7101 117.295 133.245 -116.916 431.527 -42.7208 304.608 -52.4103 335.914 PRESSAVG: 46850000 1.68468 -18.0598 61.9866 -18.0598 30.8343 -32.3692 61.9866 -32.3692 2.1108 GPRESSAVG: 46850000 1.61282 -16.8183 62.3066 -16.9765 30.458 -32.1945 62.7034 -31.5989 -0.441671 TIMING: 46850000 CPU: 75695.6, 0.00922912/step Wall: 75695.6, 0.00922912/step, 8.07548 hours remaining, 3926.589844 MB of memory 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 1939.8563 10620.1471 6892.3992 81.4405 -81588.5002 637.6381 0.0000 0.0000 24352.7652 -37064.2539 309.4781 -61417.0191 -36890.3347 310.3848 246.4533 273.0505 349488.2045 11.5433 10.5430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46850000 PRESSURE: 46850500 182.468 -57.958 -177.474 -57.958 -142.442 67.426 -177.474 67.426 3.75765 GPRESSURE: 46850500 169.212 -0.320258 -216.687 -11.2763 -65.1387 62.8823 -64.0371 -57.7586 -45.1281 PRESSAVG: 46850500 -18.4787 -37.5326 -10.1345 -37.5326 -19.726 -17.9189 -10.1345 -17.9189 -14.8556 GPRESSAVG: 46850500 -19.2708 -38.692 -12.2945 -37.3279 -18.6414 -15.6785 -6.92702 -17.6462 -13.0966 TIMING: 46850500 CPU: 75700.2, 0.00921326/step Wall: 75700.2, 0.00921326/step, 8.06032 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46850500 1901.3683 10538.0615 6894.0699 83.4918 -81692.7015 713.3124 0.0000 0.0000 24364.5915 -37197.8062 309.6284 -61562.3977 -37023.7429 310.2024 14.5944 19.6483 350282.4469 -17.6868 -17.0030 LDB: ============= START OF LOAD BALANCING ============== 75702.7 LDB: ============== END OF LOAD BALANCING =============== 75702.7 LDB: =============== DONE WITH MIGRATION ================ 75702.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75703.1 LDB: Largest compute 798 load 0.046302 is 14.1% of average load 0.329122 LDB: Average compute 0.011267 is 3.4% of average load 0.329122 LDB: TIME 75703.1 LOAD: AVG 0.329122 MAX 0.356244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75703.1 LOAD: AVG 0.329122 MAX 0.356244 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75703.1 LOAD: AVG 0.329122 MAX 0.345255 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75703.1 LDB: =============== DONE WITH MIGRATION ================ 75703.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46851000 118.566 -198.837 -110.601 -198.837 -81.1635 159.203 -110.601 159.203 -170.757 GPRESSURE: 46851000 181.774 -130.925 -58.583 -123.381 -33.8875 178.894 31.5237 167.591 -202.697 PRESSAVG: 46851000 3.34123 -13.9388 5.8967 -13.9388 -40.5812 58.0027 5.8967 58.0027 7.02075 GPRESSAVG: 46851000 3.52065 -16.5432 5.60653 -14.1546 -38.9476 58.1761 3.52375 57.1481 5.51576 TIMING: 46851000 CPU: 75704.9, 0.0092573/step Wall: 75704.9, 0.0092573/step, 8.09756 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46851000 1925.3417 10335.8989 6905.6165 90.9906 -81446.5533 637.2173 0.0000 0.0000 24515.1197 -37036.3687 311.5413 -61551.4884 -36853.1120 310.4838 -44.4515 -18.2701 350450.3232 -10.0731 -9.9704 PRESSURE: 46851500 834.027 131.948 -234.628 131.948 459.473 229.038 -234.628 229.038 -236.677 GPRESSURE: 46851500 711.239 118.847 -127.83 102.335 439.573 175.245 -362.756 268.158 -28.2849 PRESSAVG: 46851500 39.5781 23.6028 -48.8142 23.6028 -33.8005 72.0624 -48.8142 72.0624 -22.0498 GPRESSAVG: 46851500 37.172 24.225 -47.7966 25.0513 -31.199 70.0153 -49.5734 71.3114 -21.6088 TIMING: 46851500 CPU: 75709.4, 0.00914757/step Wall: 75709.4, 0.00914756/step, 8.00031 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46851500 1942.2258 10482.2762 6927.7605 88.4445 -81512.2406 793.8500 0.0000 0.0000 24478.8950 -36798.7887 311.0810 -61277.6836 -36632.0914 309.9593 352.2744 374.1755 350536.0100 -5.4240 -5.2119 PRESSURE: 46852000 -283.426 178.987 -347.145 178.987 -285.097 390.248 -347.145 390.248 -307.011 GPRESSURE: 46852000 -273.618 169.819 -331.129 148.631 -147.356 300.499 -327.376 299.172 -377.911 PRESSAVG: 46852000 -24.1229 -22.1154 -16.8123 -22.1154 76.222 -18.7393 -16.8123 -18.7393 5.11942 GPRESSAVG: 46852000 -21.9241 -22.8903 -15.6579 -22.9597 78.1467 -18.3602 -17.4859 -19.3589 4.15519 TIMING: 46852000 CPU: 75714, 0.00920983/step Wall: 75714, 0.00920983/step, 8.05349 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46852000 1904.7590 10366.2398 6910.9936 90.4296 -81198.1827 466.9369 0.0000 0.0000 24261.7791 -37197.0447 308.3218 -61458.8238 -37016.2049 309.8499 -291.8447 -266.2948 350841.4814 19.0728 20.1259 LDB: ============= START OF LOAD BALANCING ============== 75717.4 LDB: ============== END OF LOAD BALANCING =============== 75717.4 LDB: =============== DONE WITH MIGRATION ================ 75717.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75717.8 LDB: Largest compute 798 load 0.044594 is 13.6% of average load 0.327700 LDB: Average compute 0.011228 is 3.4% of average load 0.327700 LDB: TIME 75717.8 LOAD: AVG 0.3277 MAX 0.352281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75717.8 LOAD: AVG 0.3277 MAX 0.352281 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75717.8 LOAD: AVG 0.3277 MAX 0.34537 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75717.8 LDB: =============== DONE WITH MIGRATION ================ 75717.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46852500 -120.628 -153.436 -271.811 -153.436 127.755 -139.106 -271.811 -139.106 231.768 GPRESSURE: 46852500 -18.5138 -203.661 -244.439 -25.4438 -5.09679 -198.448 -85.6963 -247.755 297.527 PRESSAVG: 46852500 -24.9929 10.3353 -13.6478 10.3353 34.8544 7.62782 -13.6478 7.62782 16.6586 GPRESSAVG: 46852500 -24.4204 9.3436 -15.2208 12.5147 35.362 7.61492 -13.6475 8.26331 16.6274 TIMING: 46852500 CPU: 75718.6, 0.00922182/step Wall: 75718.6, 0.00922182/step, 8.06269 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46852500 1915.4944 10497.0987 6929.9657 93.6989 -81247.1685 539.5483 0.0000 0.0000 24587.8579 -36683.5046 312.4657 -61271.3625 -36507.1942 310.3959 79.6313 91.3056 350651.2610 8.8400 9.1897 PRESSURE: 46853000 -165.203 34.482 -141.656 34.482 346.854 -19.4707 -141.656 -19.4707 813.136 GPRESSURE: 46853000 -73.1209 116.838 -17.4657 -49.6937 329.224 36.9343 -110.652 -54.1044 837.979 PRESSAVG: 46853000 18.9489 -17.8221 23.0199 -17.8221 -6.97623 -51.569 23.0199 -51.569 -11.6517 GPRESSAVG: 46853000 19.31 -17.4519 23.7951 -20.8619 -5.83702 -49.671 23.9532 -50.2438 -11.6743 TIMING: 46853000 CPU: 75723.3, 0.00922423/step Wall: 75723.3, 0.00922423/step, 8.06352 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46853000 1834.7847 10538.9161 6937.4542 110.1971 -81152.6882 517.5575 0.0000 0.0000 24355.6708 -36858.1078 309.5150 -61213.7786 -36685.5015 310.6373 331.5954 364.6939 351444.1911 0.1070 0.5996 PRESSURE: 46853500 173.549 -245.556 199.143 -245.556 254.295 -200.098 199.143 -200.098 15.4368 GPRESSURE: 46853500 123.173 -269.653 145.757 -28.7485 338.23 -325.127 197.862 -142.926 90.6364 PRESSAVG: 46853500 25.3412 -44.4302 -44.4651 -44.4302 -62.3458 -37.6482 -44.4651 -37.6482 -15.722 GPRESSAVG: 46853500 25.661 -44.0654 -44.7219 -43.6459 -62.3365 -36.5415 -45.0532 -38.734 -15.7255 TIMING: 46853500 CPU: 75727.8, 0.00917717/step Wall: 75727.8, 0.00917717/step, 8.0211 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46853500 1948.8625 10398.0328 6910.1607 94.5302 -81490.3300 786.2101 0.0000 0.0000 24437.0907 -36915.4429 310.5497 -61352.5336 -36722.1308 310.5958 147.7602 184.0132 350474.9920 -17.5755 -17.4670 LDB: ============= START OF LOAD BALANCING ============== 75732.1 LDB: ============== END OF LOAD BALANCING =============== 75732.1 LDB: =============== DONE WITH MIGRATION ================ 75732.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75732.5 LDB: Largest compute 666 load 0.042798 is 13.1% of average load 0.326743 LDB: Average compute 0.011168 is 3.4% of average load 0.326743 LDB: TIME 75732.5 LOAD: AVG 0.326743 MAX 0.359854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75732.5 LOAD: AVG 0.326743 MAX 0.359854 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75732.5 LOAD: AVG 0.326743 MAX 0.343693 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75732.5 LDB: =============== DONE WITH MIGRATION ================ 75732.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46854000 -471.331 230.558 -260.079 230.558 -574.695 -189.157 -260.079 -189.157 -28.4595 GPRESSURE: 46854000 -492.667 64.1745 -218.492 169.705 -481.687 -193.043 -251.545 -37.0868 -29.2389 PRESSAVG: 46854000 -11.9575 -51.5851 -40.8345 -51.5851 -6.78893 -24.9134 -40.8345 -24.9134 -2.16925 GPRESSAVG: 46854000 -11.3283 -51.8971 -42.3126 -53.6719 -7.35153 -22.0592 -42.7347 -25.3027 -1.092 TIMING: 46854000 CPU: 75732.4, 0.00919926/step Wall: 75732.4, 0.00919926/step, 8.03913 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46854000 1908.8742 10518.9906 6954.4008 96.8585 -81045.5901 477.4254 0.0000 0.0000 24180.2498 -36908.7907 307.2858 -61089.0405 -36726.3408 309.1606 -358.1618 -334.5312 352094.8411 -6.9719 -6.5906 PRESSURE: 46854500 -367.161 -243.138 222.554 -243.138 25.8348 -58.1628 222.554 -58.1628 686.366 GPRESSURE: 46854500 -205.722 -97.1713 105.425 -230.874 -70.8229 96.8873 168.5 -26.2991 641.828 PRESSAVG: 46854500 -43.325 41.0735 -7.27929 41.0735 54.6156 36.354 -7.27929 36.354 4.40823 GPRESSAVG: 46854500 -42.7698 40.2395 -8.41677 42.1719 56.3192 37.5213 -6.91877 34.6348 4.82048 TIMING: 46854500 CPU: 75737.1, 0.00926932/step Wall: 75737.1, 0.00926932/step, 8.09907 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46854500 1975.7084 10493.5680 6891.6319 99.8289 -81625.0643 774.7040 0.0000 0.0000 24597.4296 -36792.1934 312.5873 -61389.6230 -36604.2892 310.9851 115.0132 121.7609 350931.1767 5.2330 6.1233 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 580.094 -161.134 -165.828 -161.134 180.363 219.302 -165.828 219.302 150.314 GPRESSURE: 46855000 654.699 -77.7336 -126.919 73.8212 236.919 185.856 33.0921 245.72 103.406 PRESSAVG: 46855000 -76.6612 -30.4989 -59.0268 -30.4989 14.8641 26.58 -59.0268 26.58 -28.9702 GPRESSAVG: 46855000 -76.5663 -30.578 -59.4718 -29.0731 16.2609 23.7721 -59.9425 26.1771 -28.365 TIMING: 46855000 CPU: 75741.7, 0.00930453/step Wall: 75741.7, 0.00930453/step, 8.12854 hours remaining, 3926.589844 MB of memory 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 1858.4910 10396.0380 6942.2553 92.7804 -81384.8923 674.1740 0.0000 0.0000 24548.2469 -36872.9067 311.9623 -61421.1536 -36692.1126 311.2910 303.5903 331.6747 351405.7412 -30.2558 -29.5568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46855000 LDB: ============= START OF LOAD BALANCING ============== 75747 LDB: ============== END OF LOAD BALANCING =============== 75747 LDB: =============== DONE WITH MIGRATION ================ 75747 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75747.3 LDB: Largest compute 216 load 0.041028 is 12.5% of average load 0.328016 LDB: Average compute 0.011160 is 3.4% of average load 0.328016 LDB: TIME 75747.3 LOAD: AVG 0.328016 MAX 0.354365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75747.3 LOAD: AVG 0.328016 MAX 0.354365 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75747.3 LOAD: AVG 0.328016 MAX 0.345791 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75747.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75747.3 PRESSURE: 46855500 184.022 -213.817 -219.468 -213.817 -75.9948 -123.216 -219.468 -123.216 227.136 GPRESSURE: 46855500 109.686 -121.116 -158.118 -296.692 42.3797 -86.5473 -122.748 3.9799 245.157 PRESSAVG: 46855500 -35.2272 -19.0269 -55.5979 -19.0269 52.5772 -6.48024 -55.5979 -6.48024 -32.6279 GPRESSAVG: 46855500 -35.34 -19.5139 -54.9382 -19.8279 51.2309 -6.72277 -56.0896 -6.50804 -31.2379 TIMING: 46855500 CPU: 75746.4, 0.00925961/step Wall: 75746.4, 0.00925961/step, 8.08801 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46855500 1911.1565 10430.0264 7009.3190 95.6194 -81258.4906 645.1513 0.0000 0.0000 24501.2564 -36665.9615 311.3652 -61167.2179 -36485.7014 310.6555 111.7212 132.4075 351671.6056 -5.0927 -5.1157 PRESSURE: 46856000 79.0083 -153.155 -140.289 -153.155 -471.402 377.533 -140.289 377.533 235.071 GPRESSURE: 46856000 13.7232 -338.379 -105.43 -2.21795 -333.983 257.64 -284.226 447.435 226.751 PRESSAVG: 46856000 -36.9918 -59.9969 -5.78811 -59.9969 44.2031 22.2554 -5.78811 22.2554 -1.37448 GPRESSAVG: 46856000 -36.2618 -58.1492 -4.3985 -58.7593 43.5428 21.5322 -5.15956 22.9056 -0.763177 TIMING: 46856000 CPU: 75751, 0.00928962/step Wall: 75751, 0.00928962/step, 8.11293 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46856000 1933.7566 10416.6735 6896.8735 89.4695 -80790.8710 498.4430 0.0000 0.0000 24451.9045 -36503.7505 310.7380 -60955.6550 -36318.7449 311.8604 -52.4410 -31.1696 350982.9496 1.9456 2.1726 PRESSURE: 46856500 -179.871 -129.331 90.33 -129.331 -373.849 -42.5752 90.33 -42.5752 65.2285 GPRESSURE: 46856500 -85.9382 -54.8962 111.554 -145.335 -444.554 -77.287 -55.7443 -216.086 94.3261 PRESSAVG: 46856500 -60.6736 -4.20977 -49.5473 -4.20977 57.876 68.9704 -49.5473 68.9704 -1.33203 GPRESSAVG: 46856500 -60.1736 -4.02831 -48.2352 -7.75287 58.1007 67.9678 -50.8464 68.4886 -0.956688 TIMING: 46856500 CPU: 75755.6, 0.00928446/step Wall: 75755.6, 0.00928446/step, 8.10714 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46856500 1920.7777 10346.4944 6975.0274 78.9480 -81165.8960 570.8085 0.0000 0.0000 24755.4319 -36518.4080 314.5953 -61273.8400 -36335.0367 312.2748 -162.8307 -145.3887 350717.8107 -1.3765 -1.0099 LDB: ============= START OF LOAD BALANCING ============== 75761.8 LDB: ============== END OF LOAD BALANCING =============== 75761.8 LDB: =============== DONE WITH MIGRATION ================ 75761.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75762.2 LDB: Largest compute 3084 load 0.041873 is 12.7% of average load 0.329196 LDB: Average compute 0.011203 is 3.4% of average load 0.329196 LDB: TIME 75762.2 LOAD: AVG 0.329196 MAX 0.355278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75762.2 LOAD: AVG 0.329196 MAX 0.355278 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75762.2 LOAD: AVG 0.329196 MAX 0.346839 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75762.2 LDB: =============== DONE WITH MIGRATION ================ 75762.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46857000 -163.213 -35.8805 157.288 -35.8805 -156.641 42.0873 157.288 42.0873 -11.2029 GPRESSURE: 46857000 -260.658 45.9878 177.563 -31.8656 74.8648 -1.44808 189.337 -196.952 -85.931 PRESSAVG: 46857000 52.8846 -14.6209 -10.9734 -14.6209 -46.341 19.5681 -10.9734 19.5681 -21.3667 GPRESSAVG: 46857000 52.395 -15.3334 -9.54623 -13.4917 -45.6151 18.6746 -12.4898 17.4783 -21.4644 TIMING: 46857000 CPU: 75760.3, 0.0093071/step Wall: 75760.3, 0.0093071/step, 8.12561 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46857000 1933.8374 10341.3997 6885.8872 94.3339 -81199.6849 580.3403 0.0000 0.0000 24579.5845 -36784.3019 312.3606 -61363.8864 -36609.8638 311.2384 -110.3523 -90.5747 350854.7175 -4.9411 -4.8948 PRESSURE: 46857500 472.484 209.695 386.158 209.695 290.741 -324.643 386.158 -324.643 -152.315 GPRESSURE: 46857500 451.687 -4.93818 371.833 285.563 291.251 -296.036 167.674 -351.053 -97.0149 PRESSAVG: 46857500 4.39729 -12.4839 36.9417 -12.4839 2.80605 19.3871 36.9417 19.3871 -21.29 GPRESSAVG: 46857500 2.83233 -14.175 36.6045 -11.9258 2.42244 21.1663 38.4386 18.8834 -22.1743 TIMING: 46857500 CPU: 75764.9, 0.00928938/step Wall: 75764.9, 0.00928938/step, 8.10885 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46857500 1860.9437 10489.5209 6927.7574 90.0518 -81378.9071 703.7163 0.0000 0.0000 24436.1198 -36870.7971 310.5374 -61306.9169 -36697.1613 310.5031 203.6365 215.3077 350208.0878 -4.6956 -5.6398 PRESSURE: 46858000 -60.3612 158.811 -398.28 158.811 546.39 -153.471 -398.28 -153.471 390.647 GPRESSURE: 46858000 63.8934 196.31 -535.672 140.292 498.919 -145.442 -292.898 -149.949 367.699 PRESSAVG: 46858000 17.3615 0.890098 19.4634 0.890098 12.4593 14.518 19.4634 14.518 -4.14773 GPRESSAVG: 46858000 17.5659 0.957009 19.3187 1.14106 11.0124 11.6221 19.6825 16.3862 -3.96784 TIMING: 46858000 CPU: 75769.6, 0.00924187/step Wall: 75769.6, 0.00924187/step, 8.0661 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46858000 1969.2419 10428.1980 6899.4480 100.9235 -81604.1665 887.6752 0.0000 0.0000 24493.1931 -36825.4869 311.2627 -61318.6800 -36649.9678 310.7615 292.2255 310.1704 350492.5968 8.5577 8.2035 PRESSURE: 46858500 -57.2163 -0.565206 -112.197 -0.565206 -140.232 -22.828 -112.197 -22.828 442.706 GPRESSURE: 46858500 106.002 -130.554 31.52 127.258 -164.057 65.5581 -285.905 -204.566 353.882 PRESSAVG: 46858500 33.2626 -16.8963 66.3777 -16.8963 -42.2003 11.6766 66.3777 11.6766 21.3715 GPRESSAVG: 46858500 33.1472 -18.6691 68.8215 -16.5784 -42.2432 11.483 65.5509 13.1559 20.8566 TIMING: 46858500 CPU: 75774.2, 0.00926518/step Wall: 75774.2, 0.00926518/step, 8.08516 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46858500 1915.5355 10358.7863 6940.7593 86.8960 -81374.6120 636.6843 0.0000 0.0000 24451.5748 -36984.3759 310.7338 -61435.9507 -36803.4192 310.1791 81.7524 98.6091 350593.7269 4.1446 3.9202 LDB: ============= START OF LOAD BALANCING ============== 75776.7 LDB: ============== END OF LOAD BALANCING =============== 75776.7 LDB: =============== DONE WITH MIGRATION ================ 75776.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75777 LDB: Largest compute 798 load 0.043222 is 13.2% of average load 0.328465 LDB: Average compute 0.011195 is 3.4% of average load 0.328465 LDB: TIME 75777 LOAD: AVG 0.328465 MAX 0.357042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75777 LOAD: AVG 0.328465 MAX 0.357042 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75777 LOAD: AVG 0.328465 MAX 0.346016 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75777 LDB: =============== DONE WITH MIGRATION ================ 75777 Info: useSync: 1 useProxySync: 0 PRESSURE: 46859000 -43.4008 -230.28 -298.437 -230.28 286.378 -11.5127 -298.437 -11.5127 380.425 GPRESSURE: 46859000 58.7244 -249.422 -305.074 -172.086 406.36 -79.049 -151.113 -254.171 253.116 PRESSAVG: 46859000 15.5989 -46.0159 -48.5392 -46.0159 6.73056 -7.26965 -48.5392 -7.26965 11.1033 GPRESSAVG: 46859000 14.947 -43.4097 -48.5028 -44.9924 7.75071 -5.90214 -49.0608 -7.92407 8.62047 TIMING: 46859000 CPU: 75778.8, 0.00929164/step Wall: 75778.8, 0.00929164/step, 8.10696 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46859000 1898.0553 10456.2489 6946.7445 100.7274 -81383.0088 575.1936 0.0000 0.0000 24301.7150 -37104.3241 308.8294 -61406.0390 -36927.1000 309.8011 207.8008 239.4001 350726.2590 11.1443 10.4394 PRESSURE: 46859500 -110.849 -75.2618 -136.086 -75.2618 22.5139 27.4761 -136.086 27.4761 -22.6405 GPRESSURE: 46859500 -129.839 20.6638 -184.047 -246.615 31.1036 -14.7071 -100.427 29.3729 63.4355 PRESSAVG: 46859500 -4.17616 -17.7881 -43.7131 -17.7881 41.9864 -15.8403 -43.7131 -15.8403 -17.0103 GPRESSAVG: 46859500 -1.61088 -17.3844 -44.4077 -19.4478 40.3904 -15.5793 -42.2418 -12.8423 -15.5948 TIMING: 46859500 CPU: 75783.5, 0.00922638/step Wall: 75783.5, 0.00922638/step, 8.04874 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46859500 1878.3694 10603.7092 6922.9331 88.4364 -81600.1598 715.6222 0.0000 0.0000 24362.4492 -37028.6404 309.6012 -61391.0895 -36857.5166 308.9860 -36.9920 -11.7665 350392.8867 6.9333 7.7282 PRESSURE: 46860000 290.544 -19.2952 226.07 -19.2952 201.721 487.342 226.07 487.342 -51.5846 GPRESSURE: 46860000 455.215 99.3273 176.75 -68.6699 73.68 638.809 334.553 525.286 -34.1977 PRESSAVG: 46860000 31.7085 66.529 31.5364 66.529 -12.8974 58.2032 31.5364 58.2032 5.23228 GPRESSAVG: 46860000 32.8326 66.8111 32.5753 66.9766 -13.6226 58.2518 31.4266 57.6007 5.63272 TIMING: 46860000 CPU: 75788.1, 0.00933034/step Wall: 75788.1, 0.00933034/step, 8.13813 hours remaining, 3926.589844 MB of memory 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 1897.0736 10497.0099 6925.2556 93.4030 -81615.0492 594.4451 0.0000 0.0000 24354.7253 -37253.1369 309.5030 -61607.8622 -37076.3693 308.9972 146.8935 164.8992 350301.8498 8.0145 8.2809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46860000 WRITING COORDINATES TO DCD FILE AT STEP 46860000 WRITING COORDINATES TO RESTART FILE AT STEP 46860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 75791.5 LDB: ============== END OF LOAD BALANCING =============== 75791.5 LDB: =============== DONE WITH MIGRATION ================ 75791.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75791.9 LDB: Largest compute 798 load 0.041128 is 12.6% of average load 0.327684 LDB: Average compute 0.011180 is 3.4% of average load 0.327684 LDB: TIME 75791.9 LOAD: AVG 0.327684 MAX 0.356007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75791.9 LOAD: AVG 0.327684 MAX 0.356007 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75791.9 LOAD: AVG 0.327684 MAX 0.345181 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75791.9 LDB: =============== DONE WITH MIGRATION ================ 75791.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46860500 -384.291 158.162 -217.482 158.162 -144.841 -475.333 -217.482 -475.333 -391.507 GPRESSURE: 46860500 -289.754 146.012 -234.84 77.6942 -152.904 -413.769 -23.5409 -250.884 -477.942 PRESSAVG: 46860500 -14.2481 34.1953 41.8999 34.1953 -17.5135 8.51356 41.8999 8.51356 20.3415 GPRESSAVG: 46860500 -16.0167 34.8289 41.892 32.8697 -16.3533 6.26976 43.0044 7.25858 19.9302 TIMING: 46860500 CPU: 75792.8, 0.00932641/step Wall: 75792.8, 0.00932641/step, 8.13341 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46860500 1876.0459 10517.8253 6874.2809 79.8977 -81329.2176 617.6619 0.0000 0.0000 24455.0704 -36908.4354 310.7782 -61363.5058 -36737.5863 309.2949 -306.8797 -306.8670 352393.5117 -3.8067 -4.1466 PRESSURE: 46861000 58.0152 161.161 192.622 161.161 489.923 239.679 192.622 239.679 -60.7527 GPRESSURE: 46861000 76.6419 -2.38173 98.1165 157.185 511.605 262.355 100.876 212.163 -22.2403 PRESSAVG: 46861000 -24.3584 -15.5807 19.5341 -15.5807 -18.613 -3.21241 19.5341 -3.21241 31.188 GPRESSAVG: 46861000 -26.1962 -15.12 20.7337 -15.1885 -17.0284 -0.33535 18.3831 -3.73853 31.5906 TIMING: 46861000 CPU: 75797.4, 0.00923062/step Wall: 75797.4, 0.00923062/step, 8.04859 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46861000 1896.0738 10609.5727 6902.1433 93.3413 -81553.3894 790.3121 0.0000 0.0000 24484.3381 -36777.6080 311.1502 -61261.9461 -36605.3433 311.2768 162.3952 188.6690 350474.7406 -3.9278 -3.8780 PRESSURE: 46861500 -264.442 288.533 192.149 288.533 -102.959 123.575 192.149 123.575 195.333 GPRESSURE: 46861500 -220.974 371.932 295.263 56.5612 -72.683 36.349 -51.0522 125.48 112.952 PRESSAVG: 46861500 -14.0669 -11.9062 -32.562 -11.9062 29.7566 57.3901 -32.562 57.3901 -3.61851 GPRESSAVG: 46861500 -14.1571 -11.7976 -32.9628 -10.9982 28.1208 54.6623 -31.1162 58.8798 -3.98269 TIMING: 46861500 CPU: 75802, 0.00926294/step Wall: 75802, 0.00926294/step, 8.07548 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46861500 1858.1720 10395.8677 6982.8766 93.4581 -81504.2271 729.8540 0.0000 0.0000 24670.0434 -36773.9553 313.5101 -61443.9987 -36591.2930 311.2635 -57.3559 -60.2351 349919.0562 4.0237 3.3270 LDB: ============= START OF LOAD BALANCING ============== 75806.4 LDB: ============== END OF LOAD BALANCING =============== 75806.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75806.4 LDB: ============= START OF LOAD BALANCING ============== 75806.8 LDB: Largest compute 502 load 0.042943 is 13.1% of average load 0.327284 LDB: Average compute 0.011201 is 3.4% of average load 0.327284 LDB: TIME 75806.8 LOAD: AVG 0.327284 MAX 0.358038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75806.8 LOAD: AVG 0.327284 MAX 0.358038 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75806.8 LOAD: AVG 0.327284 MAX 0.344636 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75806.8 LDB: =============== DONE WITH MIGRATION ================ 75806.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46862000 -553.894 112.007 121.47 112.007 -381.571 30.8764 121.47 30.8764 -333.438 GPRESSURE: 46862000 -452.099 84.0721 5.65971 -97.7183 -404.276 185.375 36.6757 94.2727 -306.469 PRESSAVG: 46862000 -26.0449 37.3246 2.28054 37.3246 -35.6087 11.9324 2.28054 11.9324 -31.0306 GPRESSAVG: 46862000 -23.4026 35.7331 2.79659 36.6174 -35.3799 12.9494 2.06155 11.5617 -31.3445 TIMING: 46862000 CPU: 75806.7, 0.00935173/step Wall: 75806.7, 0.00935174/step, 8.1516 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46862000 1958.4890 10554.5096 6915.5234 86.0426 -81361.9612 591.8010 0.0000 0.0000 24531.9408 -36723.6549 311.7551 -61255.5957 -36543.0301 310.3036 -422.9675 -387.6148 351814.6296 -30.8947 -30.0424 PRESSURE: 46862500 156.37 -103.891 -4.62755 -103.891 -271.142 -119.945 -4.62755 -119.945 499.645 GPRESSURE: 46862500 184.596 -112.991 -8.55345 -134.09 -226.785 -135.106 82.4962 56.9852 443.462 PRESSAVG: 46862500 9.33112 -40.7349 34.2781 -40.7349 -10.2977 84.8166 34.2781 84.8166 -8.40223 GPRESSAVG: 46862500 8.88968 -40.0938 36.3601 -41.4885 -10.7108 85.7228 32.3299 85.1735 -9.07953 TIMING: 46862500 CPU: 75811.4, 0.00929217/step Wall: 75811.4, 0.00929217/step, 8.09838 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46862500 1866.8521 10617.2837 7001.1535 90.4381 -81256.8289 501.3578 0.0000 0.0000 24421.9414 -36757.8023 310.3572 -61179.7437 -36575.2286 312.3362 128.2907 133.7577 351120.3752 -3.1229 -3.6335 PRESSURE: 46863000 40.2628 207.573 138.092 207.573 -450.414 434.519 138.092 434.519 -111.75 GPRESSURE: 46863000 140.367 261.773 196.503 275.903 -427.684 540.548 264.644 179.922 -108.475 PRESSAVG: 46863000 15.5564 -2.0103 6.58311 -2.0103 -22.6344 54.7515 6.58311 54.7515 -13.9807 GPRESSAVG: 46863000 15.7507 -3.44933 5.69404 -1.07914 -23.4861 55.3352 10.3672 54.6781 -14.2671 TIMING: 46863000 CPU: 75816, 0.00932896/step Wall: 75816, 0.00932896/step, 8.12916 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46863000 1935.6895 10420.2570 6903.8096 92.7355 -81568.5796 633.7971 0.0000 0.0000 24528.5100 -37053.7811 311.7115 -61582.2910 -36871.1888 309.9207 -173.9671 -131.9308 350066.2216 -7.0195 -7.3342 LDB: ============= START OF LOAD BALANCING ============== 75821.3 LDB: ============== END OF LOAD BALANCING =============== 75821.3 LDB: =============== DONE WITH MIGRATION ================ 75821.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75821.7 LDB: Largest compute 3083 load 0.046261 is 14.0% of average load 0.330397 LDB: Average compute 0.011287 is 3.4% of average load 0.330397 LDB: TIME 75821.7 LOAD: AVG 0.330397 MAX 0.36143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75821.7 LOAD: AVG 0.330397 MAX 0.36143 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75821.7 LOAD: AVG 0.330397 MAX 0.348309 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75821.7 LDB: =============== DONE WITH MIGRATION ================ 75821.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46863500 603.138 72.7634 -6.87755 72.7634 -459.617 160.472 -6.87755 160.472 -147.587 GPRESSURE: 46863500 554.516 -5.08699 -73.3468 -17.4591 -396.779 115.294 -8.93449 288.916 -125.651 PRESSAVG: 46863500 77.9349 38.6862 -45.7577 38.6862 -35.7664 108.357 -45.7577 108.357 10.2411 GPRESSAVG: 46863500 77.1911 39.2983 -46.3232 39.7977 -36.2922 110.374 -44.0011 106.339 11.4401 TIMING: 46863500 CPU: 75820.7, 0.0093178/step Wall: 75820.7, 0.0093178/step, 8.11813 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46863500 1914.0317 10481.4998 6941.4336 94.0266 -81407.8337 740.8668 0.0000 0.0000 24221.2143 -37014.7608 307.8063 -61235.9751 -36841.0190 309.9786 -1.3553 10.6954 350443.1691 17.4699 17.4463 PRESSURE: 46864000 -12.6454 352.842 -22.309 352.842 -234.348 185.708 -22.309 185.708 -344.144 GPRESSURE: 46864000 -23.1463 343.447 6.26217 82.8556 -192.952 136.976 -208.327 87.698 -348.135 PRESSAVG: 46864000 80.2546 23.9238 -62.2145 23.9238 -67.8605 22.7008 -62.2145 22.7008 4.34981 GPRESSAVG: 46864000 78.5775 22.2524 -61.7627 23.683 -67.9993 21.6586 -64.1985 22.4415 4.31015 TIMING: 46864000 CPU: 75825.3, 0.00921712/step Wall: 75825.3, 0.00921712/step, 8.02914 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46864000 1904.4961 10454.4314 6947.4314 85.3118 -81451.7290 536.0223 0.0000 0.0000 24413.3966 -37110.6394 310.2486 -61524.0360 -36933.2132 310.0456 -197.0459 -188.0775 350433.4875 5.5813 4.9628 PRESSURE: 46864500 158.739 -63.0407 156.279 -63.0407 -642.036 226.732 156.279 226.732 163.542 GPRESSURE: 46864500 83.4092 -40.7026 253.926 66.8083 -397.727 143.856 4.69592 155.229 131.417 PRESSAVG: 46864500 37.1772 57.282 -49.4934 57.282 -50.7162 2.16875 -49.4934 2.16875 24.2624 GPRESSAVG: 46864500 35.7813 55.5954 -50.1352 56.1484 -51.7521 2.41602 -50.2347 3.13086 24.1856 TIMING: 46864500 CPU: 75829.9, 0.00929929/step Wall: 75829.9, 0.00929929/step, 8.09943 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46864500 1915.3115 10426.9047 6910.8116 85.2059 -81020.5450 433.5791 0.0000 0.0000 24601.1470 -36647.5852 312.6346 -61248.7321 -36473.1683 311.3241 -106.5849 -60.9671 350827.0588 3.5745 2.7382 LDB: ============= START OF LOAD BALANCING ============== 75836.1 LDB: ============== END OF LOAD BALANCING =============== 75836.1 LDB: =============== DONE WITH MIGRATION ================ 75836.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75836.5 LDB: Largest compute 666 load 0.041585 is 12.6% of average load 0.329706 LDB: Average compute 0.011214 is 3.4% of average load 0.329706 LDB: TIME 75836.5 LOAD: AVG 0.329706 MAX 0.355405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75836.5 LOAD: AVG 0.329706 MAX 0.355405 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75836.5 LOAD: AVG 0.329706 MAX 0.347389 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75836.5 LDB: =============== DONE WITH MIGRATION ================ 75836.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46865000 WRITING COORDINATES TO RESTART FILE AT STEP 46865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46865000 320.323 107.288 -34.8432 107.288 -70.6579 156.642 -34.8432 156.642 -272.622 GPRESSURE: 46865000 451.717 -24.6397 -174.023 -35.9175 -125.789 253.11 -68.3529 157.342 -229.067 PRESSAVG: 46865000 8.12773 95.9846 -9.0471 95.9846 -30.9529 -3.29945 -9.0471 -3.29945 -15.4461 GPRESSAVG: 46865000 7.81189 97.9461 -9.50018 95.7479 -30.843 -2.43304 -8.20967 -1.70755 -15.5064 TIMING: 46865000 CPU: 75834.6, 0.00931059/step Wall: 75834.6, 0.00931059/step, 8.10797 hours remaining, 3926.589844 MB of memory 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 1948.2076 10413.0688 6992.6824 80.0549 -81127.1468 520.2405 0.0000 0.0000 24489.5728 -36683.3199 311.2167 -61172.8926 -36495.4478 311.8126 -7.6522 32.2867 349131.9195 -12.7571 -12.8458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46865000 PRESSURE: 46865500 -77.5312 378.6 -201.664 378.6 -169.413 368.07 -201.664 368.07 54.9677 GPRESSURE: 46865500 14.7872 421.305 -65.5485 226.278 -128.405 508.392 -267.688 298.475 -30.6838 PRESSAVG: 46865500 12.2492 81.2088 -6.87929 81.2088 -7.96133 33.3163 -6.87929 33.3163 1.83976 GPRESSAVG: 46865500 10.7318 83.5346 -5.90562 79.5346 -8.01996 31.0424 -6.24811 32.2162 1.8052 TIMING: 46865500 CPU: 75839.2, 0.00931284/step Wall: 75839.2, 0.00931284/step, 8.10864 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46865500 1929.8828 10439.4779 6879.6703 83.1656 -81130.2048 580.7965 0.0000 0.0000 24313.4122 -36903.7994 308.9780 -61217.2116 -36730.9140 311.3999 -63.9921 -48.1006 349374.0157 2.0425 1.5057 PRESSURE: 46866000 -147.7 -68.856 -375.647 -68.856 461.341 87.2455 -375.647 87.2455 91.456 GPRESSURE: 46866000 -259.164 19.0114 -346.091 -208.299 569.632 94.1983 -329.547 -9.17222 131.378 PRESSAVG: 46866000 -32.1548 64.0546 34.636 64.0547 18.7845 37.3631 34.636 37.3631 14.5305 GPRESSAVG: 46866000 -31.242 63.0521 32.1847 66.1878 18.433 36.712 35.4608 35.9791 13.7211 TIMING: 46866000 CPU: 75843.9, 0.00924965/step Wall: 75843.9, 0.00924965/step, 8.05234 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46866000 1885.3957 10544.7545 6900.1991 92.1893 -80857.8754 373.7496 0.0000 0.0000 24332.3143 -36729.2728 309.2182 -61061.5871 -36556.4074 310.6221 135.0324 147.2817 350838.7619 0.3867 0.3040 PRESSURE: 46866500 165.328 55.237 -129.213 55.237 -106.745 -329.012 -129.213 -329.012 -625.679 GPRESSURE: 46866500 101.49 -10.2447 32.0033 131.366 -91.795 -301.977 1.31719 -252.236 -556.826 PRESSAVG: 46866500 14.831 35.7443 -12.7667 35.7443 35.8675 -11.9379 -12.7667 -11.9379 25.3043 GPRESSAVG: 46866500 15.312 36.9138 -11.351 35.4232 35.0759 -11.6581 -12.9067 -10.1021 26.6481 TIMING: 46866500 CPU: 75848.5, 0.00930321/step Wall: 75848.5, 0.00930321/step, 8.09767 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46866500 1873.2451 10459.3459 6843.2241 87.9381 -81120.2374 436.7218 0.0000 0.0000 24327.1270 -37092.6355 309.1523 -61419.7625 -36910.4687 310.0720 -189.0321 -182.3772 351106.4663 25.3343 25.6787 LDB: ============= START OF LOAD BALANCING ============== 75851 LDB: ============== END OF LOAD BALANCING =============== 75851 LDB: =============== DONE WITH MIGRATION ================ 75851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75851.4 LDB: Largest compute 798 load 0.042979 is 13.1% of average load 0.327696 LDB: Average compute 0.011234 is 3.4% of average load 0.327696 LDB: TIME 75851.4 LOAD: AVG 0.327696 MAX 0.360728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75851.4 LOAD: AVG 0.327696 MAX 0.360728 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75851.4 LOAD: AVG 0.327696 MAX 0.345338 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75851.4 LDB: =============== DONE WITH MIGRATION ================ 75851.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46867000 55.1786 120.602 -114.88 120.602 352.414 -25.9458 -114.88 -25.9458 87.7262 GPRESSURE: 46867000 19.3397 215.658 -234.755 15.8739 355.06 28.805 -86.8982 -21.1321 227.831 PRESSAVG: 46867000 26.2169 58.1523 30.4368 58.1523 -33.8286 -34.0708 30.4368 -34.0708 -9.13384 GPRESSAVG: 46867000 29.0845 58.2927 28.7604 58.6739 -33.5674 -36.5175 30 -34.3726 -7.91474 TIMING: 46867000 CPU: 75853.2, 0.00930063/step Wall: 75853.2, 0.00930063/step, 8.09413 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46867000 1883.0067 10394.8064 6927.6719 92.7455 -81558.9113 752.0513 0.0000 0.0000 24494.1099 -37014.5196 311.2743 -61508.6294 -36840.9174 309.7863 165.1062 200.7436 349021.4776 -5.5819 -4.1325 PRESSURE: 46867500 -147.041 67.4049 259.194 67.4049 -558.204 -212.512 259.194 -212.512 29.0182 GPRESSURE: 46867500 -219.697 184.02 292.369 102.688 -457.765 -204.719 214.952 -299.363 112.925 PRESSAVG: 46867500 34.9605 50.5151 12.4039 50.5151 -5.00603 -20.3379 12.4039 -20.3379 15.936 GPRESSAVG: 46867500 33.8801 50.9618 11.8503 50.1455 -3.60786 -20.4103 12.5135 -19.5269 14.9484 TIMING: 46867500 CPU: 75857.8, 0.0092452/step Wall: 75857.8, 0.0092452/step, 8.0446 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46867500 1933.2511 10418.8518 6877.1807 86.3301 -81467.0192 474.2889 0.0000 0.0000 24531.8149 -37145.3016 311.7535 -61677.1166 -36958.7375 310.1107 -225.4087 -188.1792 348528.7550 15.2968 15.0735 PRESSURE: 46868000 -36.3777 -182.196 -296.808 -182.196 -271.002 -149.945 -296.808 -149.945 494.001 GPRESSURE: 46868000 81.0113 -255.337 -228.216 -107.019 -178.903 -114.184 -143.689 -109.64 409.036 PRESSAVG: 46868000 17.5014 -10.379 20.5921 -10.379 14.3365 -41.9503 20.5921 -41.9503 -4.05379 GPRESSAVG: 46868000 18.5553 -11.4368 22.1397 -9.80563 13.5391 -41.0467 21.1577 -41.5724 -3.08885 TIMING: 46868000 CPU: 75862.4, 0.00926938/step Wall: 75862.4, 0.00926938/step, 8.06436 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46868000 1967.3705 10474.0056 6818.1273 101.1745 -81554.3568 656.6164 0.0000 0.0000 24364.7114 -37172.3512 309.6299 -61537.0626 -37003.6924 310.0853 62.2069 103.7148 349407.5736 9.2614 9.6685 LDB: ============= START OF LOAD BALANCING ============== 75865.8 LDB: ============== END OF LOAD BALANCING =============== 75865.8 LDB: =============== DONE WITH MIGRATION ================ 75865.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75866.2 LDB: Largest compute 798 load 0.043609 is 13.3% of average load 0.329066 LDB: Average compute 0.011260 is 3.4% of average load 0.329066 LDB: TIME 75866.2 LOAD: AVG 0.329066 MAX 0.354079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75866.2 LOAD: AVG 0.329066 MAX 0.354079 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75866.2 LOAD: AVG 0.329066 MAX 0.346953 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75866.2 LDB: =============== DONE WITH MIGRATION ================ 75866.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46868500 -238.771 -173.658 -150.283 -173.658 320.393 212.674 -150.283 212.674 74.7278 GPRESSURE: 46868500 -251.115 -4.14434 -281.167 -182.265 382.441 147.993 -58.119 397.788 33.2609 PRESSAVG: 46868500 -58.9548 26.4077 1.08557 26.4077 47.8979 11.6823 1.08557 11.6823 -8.27031 GPRESSAVG: 46868500 -60.6859 24.5157 0.923511 25.4407 47.2617 10.957 -1.17015 12.7912 -8.53407 TIMING: 46868500 CPU: 75867.1, 0.00927552/step Wall: 75867.1, 0.00927552/step, 8.06842 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46868500 1865.5229 10388.9551 6883.6076 70.3531 -81308.0577 481.4849 0.0000 0.0000 24541.9394 -37076.1947 311.8822 -61618.1340 -36885.3932 309.1870 52.1166 54.8623 349812.6969 -6.4424 -7.3194 PRESSURE: 46869000 -300.958 38.7661 34.7701 38.7661 489.42 -202.689 34.7701 -202.689 65.4863 GPRESSURE: 46869000 -211.265 -177.445 -41.7153 -123.627 467.065 -123.31 187.54 -176.277 118.245 PRESSAVG: 46869000 -1.22079 -33.2483 -24.2296 -33.2483 2.542 0.806396 -24.2296 0.806396 -9.70224 GPRESSAVG: 46869000 0.502577 -33.8934 -23.4954 -33.5007 3.84106 2.29171 -23.3277 1.38684 -9.08756 TIMING: 46869000 CPU: 75871.7, 0.00926107/step Wall: 75871.7, 0.00926107/step, 8.05456 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46869000 1900.1405 10388.8799 6894.3181 85.1770 -81331.4797 533.9766 0.0000 0.0000 24523.4636 -37005.5240 311.6474 -61528.9876 -36808.7687 310.9405 84.6495 124.6814 349386.2970 -2.7937 -1.5813 PRESSURE: 46869500 -233.674 36.0475 -111.37 36.0475 -300.018 54.3987 -111.37 54.3987 310.527 GPRESSURE: 46869500 -204.18 97.6158 -122.231 214.932 -187.984 5.93333 25.8821 40.469 246.465 PRESSAVG: 46869500 -6.18723 -4.8528 36.9119 -4.8528 6.29114 -4.92312 36.9119 -4.92312 17.3984 GPRESSAVG: 46869500 -6.68661 -3.55714 36.1574 -3.47685 6.2639 -4.99098 35.2205 -5.98553 18.1913 TIMING: 46869500 CPU: 75876.3, 0.00923615/step Wall: 75876.3, 0.00923616/step, 8.03161 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46869500 1881.9986 10429.2693 6901.4496 96.0842 -81427.9661 726.7270 0.0000 0.0000 24398.9332 -36993.5042 310.0648 -61392.4374 -36816.6919 310.6587 -74.3883 -48.5666 350661.5288 5.8341 5.9229 LDB: ============= START OF LOAD BALANCING ============== 75880.6 LDB: ============== END OF LOAD BALANCING =============== 75880.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75880.6 LDB: ============= START OF LOAD BALANCING ============== 75881 LDB: Largest compute 798 load 0.044522 is 13.5% of average load 0.329052 LDB: Average compute 0.011229 is 3.4% of average load 0.329052 LDB: TIME 75881 LOAD: AVG 0.329052 MAX 0.363349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75881 LOAD: AVG 0.329052 MAX 0.363349 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75881 LOAD: AVG 0.329052 MAX 0.346783 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75881 LDB: =============== DONE WITH MIGRATION ================ 75881 Info: useSync: 1 useProxySync: 0 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 380.34 18.8336 -91.7796 18.8336 469.932 180.461 -91.7796 180.461 -610.236 GPRESSURE: 46870000 300.181 -38.0559 27.286 16.8566 321.355 230.524 -164.499 245.552 -345.361 PRESSAVG: 46870000 64.9619 -38.8329 2.16783 -38.8329 -21.0713 -65.248 2.16783 -65.248 51.6092 GPRESSAVG: 46870000 65.0336 -37.6281 3.66425 -39.0337 -20.4961 -65.5715 -0.0982575 -65.9544 51.6498 TIMING: 46870000 CPU: 75881, 0.00928017/step Wall: 75881, 0.00928017/step, 8.06859 hours remaining, 3926.589844 MB of memory 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 1924.4812 10344.5629 6877.9976 67.7565 -81471.2398 635.5401 0.0000 0.0000 24282.5493 -37338.3523 308.5858 -61620.9016 -37151.7314 309.4910 80.0123 92.0583 350828.9586 31.8333 32.0625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46870000 PRESSURE: 46870500 231.183 -30.113 64.2331 -30.113 -101.709 4.02328 64.2331 4.02328 -95.6815 GPRESSURE: 46870500 247.454 14.1421 -28.671 -101.838 -78.1396 69.7273 24.5224 -135.981 -144.226 PRESSAVG: 46870500 33.3543 6.13375 -15.831 6.13375 -5.01218 -60.477 -15.831 -60.477 10.6519 GPRESSAVG: 46870500 33.0818 3.92959 -17.1677 7.35719 -3.68786 -61.8341 -14.9418 -57.8838 10.4807 TIMING: 46870500 CPU: 75885.6, 0.00929347/step Wall: 75885.6, 0.00929347/step, 8.07887 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46870500 1882.7568 10488.1723 6928.8803 73.7878 -81660.4841 633.6112 0.0000 0.0000 24198.7213 -37454.5545 307.5205 -61653.2757 -37281.5018 308.3083 11.2640 8.3628 349546.2672 12.9980 13.2915 PRESSURE: 46871000 117.64 92.3996 336.521 92.3996 -288.413 -64.9609 336.521 -64.9609 -156.715 GPRESSURE: 46871000 11.4632 112.677 271.016 167.421 -173.198 -177.561 407.371 66.9825 -121.785 PRESSAVG: 46871000 -12.2859 -26.5757 48.7863 -26.5757 -3.72639 -46.4923 48.7863 -46.4923 11.7052 GPRESSAVG: 46871000 -13.0766 -24.1172 49.7552 -26.6709 -2.17372 -45.5975 47.7171 -46.0249 12.8072 TIMING: 46871000 CPU: 75890.3, 0.00930105/step Wall: 75890.3, 0.00930105/step, 8.08417 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46871000 1876.2010 10526.1878 6897.9552 92.3134 -81693.2790 616.0231 0.0000 0.0000 24305.4202 -37379.1783 308.8764 -61684.5985 -37205.6402 308.6948 -109.1627 -94.5067 349343.3250 -1.4357 -0.8144 LDB: ============= START OF LOAD BALANCING ============== 75895.5 LDB: ============== END OF LOAD BALANCING =============== 75895.5 LDB: =============== DONE WITH MIGRATION ================ 75895.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75895.9 LDB: Largest compute 3083 load 0.044725 is 13.6% of average load 0.328532 LDB: Average compute 0.011278 is 3.4% of average load 0.328532 LDB: TIME 75895.9 LOAD: AVG 0.328532 MAX 0.353606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75895.9 LOAD: AVG 0.328532 MAX 0.353606 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75895.9 LOAD: AVG 0.328532 MAX 0.3463 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75895.9 LDB: =============== DONE WITH MIGRATION ================ 75895.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46871500 -53.517 202.037 -310.663 202.037 217.924 424.81 -310.663 424.81 471.738 GPRESSURE: 46871500 81.4915 155.811 -409.409 64.1797 324.662 361.629 -31.1172 574.587 387.392 PRESSAVG: 46871500 25.7674 -11.3792 1.55697 -11.3792 8.82569 -43.7469 1.55697 -43.7469 12.3743 GPRESSAVG: 46871500 25.5253 -11.8633 2.52372 -11.0764 8.93742 -44.1388 0.798294 -43.24 10.2952 TIMING: 46871500 CPU: 75894.9, 0.00926174/step Wall: 75894.9, 0.00926174/step, 8.04871 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46871500 1907.0150 10489.7999 6866.2692 75.9379 -81433.8431 518.9559 0.0000 0.0000 24589.2685 -36986.5968 312.4836 -61575.8653 -36814.8655 309.3254 212.0483 264.5152 349610.3256 15.6558 14.9193 PRESSURE: 46872000 298.57 113.553 27.4269 113.553 -136.701 -148.427 27.4269 -148.427 -16.4177 GPRESSURE: 46872000 295.783 181.863 17.7557 123.374 -138.298 -125.242 2.03091 -45.2947 16.2543 PRESSAVG: 46872000 32.5576 5.49171 -6.74214 5.49171 -2.2985 2.17017 -6.74214 2.17017 12.8531 GPRESSAVG: 46872000 32.4318 5.58448 -8.07521 4.40273 -2.5932 1.98737 -5.45088 1.74006 12.6198 TIMING: 46872000 CPU: 75899.5, 0.00930686/step Wall: 75899.5, 0.00930686/step, 8.08663 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46872000 1905.3595 10508.3528 6890.6243 85.0835 -81033.7808 473.9099 0.0000 0.0000 24276.2375 -36894.2134 308.5056 -61170.4508 -36725.8207 310.6208 48.4836 57.9131 350529.8488 14.3707 14.1528 PRESSURE: 46872500 260.312 -73.862 -68.9689 -73.862 60.0026 -212.619 -68.9689 -212.619 -189.307 GPRESSURE: 46872500 244.588 -35.603 12.4714 -186.338 130.651 -195.008 -224.872 -45.5514 -244.296 PRESSAVG: 46872500 11.64 -7.47748 -10.4369 -7.47748 -12.8437 84.0982 -10.4369 84.0982 12.9584 GPRESSAVG: 46872500 11.997 -7.87356 -9.28565 -7.69201 -13.3989 83.5426 -10.8537 86.4944 13.8019 TIMING: 46872500 CPU: 75904.2, 0.00926746/step Wall: 75904.2, 0.00926745/step, 8.0511 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46872500 1868.3614 10445.0984 6968.1308 76.9128 -81202.9790 604.3447 0.0000 0.0000 24307.8214 -36932.3096 308.9070 -61240.1310 -36759.7165 310.8345 43.6693 43.6477 349324.6556 3.9182 4.1334 LDB: ============= START OF LOAD BALANCING ============== 75910.3 LDB: ============== END OF LOAD BALANCING =============== 75910.3 LDB: =============== DONE WITH MIGRATION ================ 75910.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75910.7 LDB: Largest compute 3083 load 0.041293 is 12.6% of average load 0.328030 LDB: Average compute 0.011256 is 3.4% of average load 0.328030 LDB: TIME 75910.7 LOAD: AVG 0.32803 MAX 0.358727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75910.7 LOAD: AVG 0.32803 MAX 0.358727 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75910.7 LOAD: AVG 0.32803 MAX 0.345554 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75910.7 LDB: =============== DONE WITH MIGRATION ================ 75910.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46873000 -483.088 -13.7423 -59.2562 -13.7423 -418.83 131.062 -59.2562 131.062 -29.1271 GPRESSURE: 46873000 -409.986 -138.73 -43.2963 -271.207 -296.086 35.8729 -173.72 74.4917 -95.9984 PRESSAVG: 46873000 3.66366 3.43848 3.4448 3.43848 27.4357 19.1208 3.4448 19.1208 34.1434 GPRESSAVG: 46873000 4.31105 3.7001 2.29319 4.31132 26.7464 20.143 3.14926 18.6482 34.1468 TIMING: 46873000 CPU: 75908.8, 0.00932961/step Wall: 75908.8, 0.00932961/step, 8.10381 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46873000 1954.3726 10494.1842 6945.7249 98.9318 -81409.2446 618.3721 0.0000 0.0000 24492.4891 -36805.1699 311.2537 -61297.6590 -36638.9420 310.8261 -310.3483 -267.3566 349661.5771 21.7476 21.7348 PRESSURE: 46873500 -193.847 181.458 -399.403 181.458 16.0004 2.61207 -399.403 2.61207 -43.2057 GPRESSURE: 46873500 -49.0388 98.3503 -504.105 153.574 -115.265 59.0951 -417.846 -50.5945 69.7031 PRESSAVG: 46873500 -42.8303 14.6238 31.6077 14.6238 81.258 62.8465 31.6077 62.8465 -3.38889 GPRESSAVG: 46873500 -43.4898 14.0135 32.955 15.5183 81.9412 63.0417 29.724 61.4346 -4.94654 TIMING: 46873500 CPU: 75913.5, 0.00925365/step Wall: 75913.5, 0.00925365/step, 8.03653 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46873500 1927.6541 10478.1591 6917.7075 99.1378 -81559.3369 740.3185 0.0000 0.0000 24464.6134 -36931.7466 310.8995 -61396.3600 -36757.7262 310.2618 -73.6839 -31.5337 349988.0591 11.6796 11.1683 PRESSURE: 46874000 257.367 363.185 -289.191 363.185 -205.022 96.0319 -289.191 96.0319 174.564 GPRESSURE: 46874000 259.457 284.747 -204.294 388.833 -99.1108 147.288 -301.64 -34.7657 170.888 PRESSAVG: 46874000 -41.9865 -36.3952 -28.7613 -36.3952 41.48 35.3869 -28.7613 35.3869 11.0999 GPRESSAVG: 46874000 -42.1049 -37.6395 -27.6848 -36.0226 42.3888 34.9257 -30.2272 35.8514 9.16812 TIMING: 46874000 CPU: 75918.1, 0.00921117/step Wall: 75918.1, 0.00921117/step, 7.99837 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46874000 1892.4122 10424.2130 6938.9904 82.8950 -81294.3707 671.2004 0.0000 0.0000 24389.1182 -36895.5416 309.9401 -61284.6598 -36711.9092 310.3020 75.6365 110.4112 349910.4579 3.5311 3.1507 PRESSURE: 46874500 -640.252 196.184 -68.6508 196.184 -227.081 -221.337 -68.6508 -221.337 348.31 GPRESSURE: 46874500 -575.729 190.409 37.8169 137.556 -145.889 -150.936 111.06 -303.011 261.199 PRESSAVG: 46874500 -46.6172 -37.7931 17.341 -37.7931 89.3675 24.8191 17.341 24.8191 7.83304 GPRESSAVG: 46874500 -47.707 -37.5247 14.4311 -37.1148 88.37 24.866 18.0046 24.2548 8.98245 TIMING: 46874500 CPU: 75922.7, 0.0092605/step Wall: 75922.7, 0.0092605/step, 8.03992 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46874500 1932.9001 10417.4046 6959.4715 94.3691 -81070.6381 375.6436 0.0000 0.0000 24423.2007 -36867.6485 310.3732 -61290.8491 -36697.2692 310.6299 -173.0076 -153.4727 349990.9402 16.8611 16.5485 LDB: ============= START OF LOAD BALANCING ============== 75925.2 LDB: ============== END OF LOAD BALANCING =============== 75925.2 LDB: =============== DONE WITH MIGRATION ================ 75925.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75925.5 LDB: Largest compute 3083 load 0.045231 is 13.7% of average load 0.329915 LDB: Average compute 0.011233 is 3.4% of average load 0.329915 LDB: TIME 75925.5 LOAD: AVG 0.329915 MAX 0.356129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75925.5 LOAD: AVG 0.329915 MAX 0.356129 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75925.5 LOAD: AVG 0.329915 MAX 0.347811 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75925.5 LDB: =============== DONE WITH MIGRATION ================ 75925.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46875000 -593.158 378.34 154.078 378.34 -321.273 -123.803 154.078 -123.803 97.5296 GPRESSURE: 46875000 -493.409 496.357 42.2761 434.423 -360.469 -169.644 205.759 -119.663 69.5514 PRESSAVG: 46875000 -87.8105 -6.64353 34.095 -6.64353 80.7511 15.3716 34.095 15.3716 6.20985 GPRESSAVG: 46875000 -86.4218 -5.86116 34.7393 -6.87762 80.8216 14.4897 34.2772 15.0892 5.91656 TIMING: 46875000 CPU: 75927.4, 0.00930723/step Wall: 75927.4, 0.00930723/step, 8.07919 hours remaining, 3926.589844 MB of memory 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 1889.7093 10385.0359 6915.8646 97.2497 -81315.0664 541.2095 0.0000 0.0000 24198.4111 -37287.5863 307.5166 -61485.9974 -37111.0698 309.6905 -272.3004 -261.4420 349717.7717 -0.2832 0.1054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46875000 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: 46875500 227.834 154.418 -88.8876 154.418 433.456 86.5762 -88.8876 86.5762 -456.152 GPRESSURE: 46875500 157.702 150.765 -136.232 98.9052 275.592 -37.8 -67.8685 174.775 -276.178 PRESSAVG: 46875500 8.5013 29.3634 -53.0763 29.3634 15.1324 -24.1138 -53.0763 -24.1138 -23.8619 GPRESSAVG: 46875500 7.70179 27.4886 -53.3148 28.8993 14.687 -22.8255 -53.2631 -25.4514 -23.1346 TIMING: 46875500 CPU: 75932, 0.00930803/step Wall: 75932, 0.00930803/step, 8.07859 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46875500 1907.2921 10584.8953 6888.5689 87.8370 -81025.3572 470.6707 0.0000 0.0000 24400.3006 -36685.7926 310.0822 -61086.0932 -36512.3589 310.1208 68.3793 52.3720 351180.3666 -0.0761 -0.2486 PRESSURE: 46876000 -334.333 231.044 -198.811 231.044 -561.696 -58.0502 -198.811 -58.0502 33.8269 GPRESSURE: 46876000 -332.331 246.968 -106.749 241.929 -482.135 -82.5364 -265.755 61.2139 58.4695 PRESSAVG: 46876000 21.0434 9.11005 29.3024 9.11005 10.8288 -7.89912 29.3024 -7.89912 -21.1053 GPRESSAVG: 46876000 22.315 9.03998 29.6213 10.3893 13.0643 -8.88575 29.1576 -7.50971 -21.3539 TIMING: 46876000 CPU: 75936.7, 0.00930963/step Wall: 75936.7, 0.00930963/step, 8.07869 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46876000 1935.6457 10479.8260 6900.3472 100.5754 -81068.6620 463.7150 0.0000 0.0000 24539.9917 -36648.5611 311.8574 -61188.5528 -36468.7883 311.7816 -287.4006 -251.9990 350489.2304 3.5890 4.6751 LDB: ============= START OF LOAD BALANCING ============== 75940.1 LDB: ============== END OF LOAD BALANCING =============== 75940.1 LDB: =============== DONE WITH MIGRATION ================ 75940.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75940.4 LDB: Largest compute 3084 load 0.041970 is 12.8% of average load 0.329115 LDB: Average compute 0.011243 is 3.4% of average load 0.329115 LDB: TIME 75940.4 LOAD: AVG 0.329115 MAX 0.354936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75940.4 LOAD: AVG 0.329115 MAX 0.354936 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75940.4 LOAD: AVG 0.329115 MAX 0.346456 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75940.4 LDB: =============== DONE WITH MIGRATION ================ 75940.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46876500 -570.091 332.673 6.18559 332.673 -232.24 541.866 6.18559 541.866 169.461 GPRESSURE: 46876500 -431.513 371.016 64.5916 295.2 -154.789 589.746 25.5131 486.115 52.4219 PRESSAVG: 46876500 -13.8483 1.3183 -19.0123 1.3183 -1.0332 12.4423 -19.0123 12.4423 -18.4605 GPRESSAVG: 46876500 -14.5497 2.53455 -20.4701 3.36061 -0.306066 11.8337 -19.7951 12.7383 -19.5754 TIMING: 46876500 CPU: 75941.3, 0.00928989/step Wall: 75941.3, 0.00928989/step, 8.06027 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46876500 1904.3434 10551.3774 6899.6830 100.5061 -81015.4817 482.4886 0.0000 0.0000 24251.4279 -36825.6554 308.1903 -61077.0833 -36651.0950 311.6391 -210.9566 -177.9600 350116.4764 -11.1140 -11.4771 PRESSURE: 46877000 -41.2769 -100.048 -382.952 -100.048 45.7227 246.877 -382.952 246.877 575.86 GPRESSURE: 46877000 105.262 106.269 -313.437 -84.1357 103.051 251.855 -376.926 316.221 493.96 PRESSAVG: 46877000 -32.8032 -0.961011 2.5181 -0.961011 -4.81562 65.6728 2.5181 65.6728 30.4418 GPRESSAVG: 46877000 -33.113 -2.23613 1.38032 -0.53816 -4.06457 64.8373 3.00092 65.8375 30.6141 TIMING: 46877000 CPU: 75945.9, 0.00925747/step Wall: 75945.9, 0.00925747/step, 8.03086 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46877000 1939.2708 10484.9881 6935.7249 92.5807 -81302.0287 551.4207 0.0000 0.0000 24286.0999 -37011.9437 308.6309 -61298.0435 -36835.8975 310.2500 193.4352 234.0907 349412.7170 -2.3923 -2.1878 PRESSURE: 46877500 210.451 126.099 52.58 126.099 -383.511 -149.977 52.58 -149.977 -499.404 GPRESSURE: 46877500 173.316 14.4214 111.911 222.093 -209.668 -207.697 176.486 -31.8372 -570.476 PRESSAVG: 46877500 -63.2853 17.2452 55.6013 17.2452 19.2067 -22.5329 55.6013 -22.5329 4.95368 GPRESSAVG: 46877500 -62.7482 19.2908 56.4527 14.8061 19.6041 -22.4409 56.9588 -22.3469 4.67063 TIMING: 46877500 CPU: 75950.6, 0.0092687/step Wall: 75950.6, 0.0092687/step, 8.03931 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46877500 1902.1365 10482.0480 6909.7038 83.0163 -81421.5663 607.4145 0.0000 0.0000 24431.0600 -37006.1871 310.4731 -61437.2472 -36826.0085 309.3079 -224.1546 -202.2759 351007.1670 -13.0417 -12.8245 LDB: ============= START OF LOAD BALANCING ============== 75954.9 LDB: ============== END OF LOAD BALANCING =============== 75954.9 LDB: =============== DONE WITH MIGRATION ================ 75954.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75955.3 LDB: Largest compute 3083 load 0.043538 is 13.3% of average load 0.327342 LDB: Average compute 0.011196 is 3.4% of average load 0.327342 LDB: TIME 75955.3 LOAD: AVG 0.327342 MAX 0.354441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75955.3 LOAD: AVG 0.327342 MAX 0.354441 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75955.3 LOAD: AVG 0.327342 MAX 0.344722 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75955.3 LDB: =============== DONE WITH MIGRATION ================ 75955.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46878000 130.052 303.363 -102.196 303.363 -373.735 -13.8471 -102.196 -13.8471 316.3 GPRESSURE: 46878000 166.995 501.899 -50.212 273.316 -137.289 -25.0121 -331.601 -124.563 76.8458 PRESSAVG: 46878000 -42.1739 28.8212 32.3259 28.8212 72.4317 -51.5288 32.3259 -51.5288 -17.5029 GPRESSAVG: 46878000 -42.3146 30.1712 31.3651 30.3952 71.9621 -51.128 29.997 -49.8803 -17.7967 TIMING: 46878000 CPU: 75955.2, 0.00928675/step Wall: 75955.2, 0.00928675/step, 8.05368 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46878000 1934.4707 10392.7507 6925.2253 87.1698 -81663.9974 732.9865 0.0000 0.0000 24309.9173 -37281.4772 308.9336 -61591.3944 -37108.4032 308.5367 24.2058 35.5174 350043.2387 4.2516 3.9503 PRESSURE: 46878500 -262.718 -511.987 -8.14338 -511.987 74.0725 122.264 -8.14338 122.264 -108.672 GPRESSURE: 46878500 -317.486 -266.735 118.757 -481.82 263.058 204.93 -199.161 9.97968 -101.366 PRESSAVG: 46878500 -64.5339 78.5338 32.52 78.5338 36.7093 -25.0696 32.52 -25.0696 -24.2353 GPRESSAVG: 46878500 -62.9552 77.9432 31.1494 79.0115 38.8548 -27.197 33.4352 -26.3915 -22.0709 TIMING: 46878500 CPU: 75959.8, 0.00926492/step Wall: 75959.8, 0.00926492/step, 8.03346 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46878500 1886.7795 10449.1390 6910.9893 68.4906 -81224.9409 501.1553 0.0000 0.0000 24396.2096 -37012.1777 310.0302 -61408.3873 -36829.7153 310.0860 -99.1058 -51.9317 350092.2583 -17.3533 -15.3904 PRESSURE: 46879000 81.2954 -264.709 154.069 -264.709 665.337 -34.6633 154.069 -34.6633 174.261 GPRESSURE: 46879000 91.6376 -231.87 -16.9832 -158.797 715.579 -57.1773 63.2984 -76.3096 150.106 PRESSAVG: 46879000 27.0977 -23.9044 19.0751 -23.9044 -46.0791 1.09571 19.0751 1.09571 -21.5472 GPRESSAVG: 46879000 27.1114 -23.9444 19.7873 -22.8324 -45.611 1.12168 18.9379 2.92015 -23.4502 TIMING: 46879000 CPU: 75964.5, 0.00921791/step Wall: 75964.5, 0.00921791/step, 7.99142 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46879000 1954.7653 10361.8426 6931.9004 85.6947 -81607.5284 727.1109 0.0000 0.0000 24401.6730 -37144.5415 310.0996 -61546.2145 -36961.7447 310.0356 306.9646 319.1075 349694.2483 -13.5096 -13.9833 LDB: ============= START OF LOAD BALANCING ============== 75969.7 LDB: ============== END OF LOAD BALANCING =============== 75969.7 LDB: =============== DONE WITH MIGRATION ================ 75969.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75970.1 LDB: Largest compute 798 load 0.042402 is 12.8% of average load 0.330059 LDB: Average compute 0.011278 is 3.4% of average load 0.330059 LDB: TIME 75970.1 LOAD: AVG 0.330059 MAX 0.360787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75970.1 LOAD: AVG 0.330059 MAX 0.360787 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75970.1 LOAD: AVG 0.330059 MAX 0.347915 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75970.1 LDB: =============== DONE WITH MIGRATION ================ 75970.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46879500 -197.463 305.568 -154.98 305.568 153.374 159.036 -154.98 159.036 219.824 GPRESSURE: 46879500 -221.7 198.435 -7.55176 315.385 207.787 277.773 -156.473 178.852 252.773 PRESSAVG: 46879500 -20.8723 49.6069 -12.4291 49.6069 -14.9819 13.7933 -12.4291 13.7933 8.54903 GPRESSAVG: 46879500 -21.214 49.0828 -11.7664 50.7931 -14.4768 13.8878 -13.4769 11.933 8.44003 TIMING: 46879500 CPU: 75969.1, 0.00931627/step Wall: 75969.1, 0.00931627/step, 8.0754 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46879500 1959.7401 10274.5898 6927.2110 92.6905 -81484.0832 592.2202 0.0000 0.0000 24423.4634 -37214.1682 310.3766 -61637.6316 -37029.3195 309.5373 58.5786 79.6200 350005.0930 -9.1017 -9.0836 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 -420.332 -103.129 -37.8974 -103.129 -56.1629 190.242 -37.8974 190.242 -487.946 GPRESSURE: 46880000 -445.655 -74.1796 102.502 -111.165 -44.5096 314.449 123.946 -1.17962 -555.815 PRESSAVG: 46880000 -88.7839 -30.8827 50.2447 -30.8827 28.7878 70.0365 50.2447 70.0365 8.7725 GPRESSAVG: 46880000 -87.5478 -29.321 50.2999 -30.3934 28.4575 70.3202 51.5978 70.1111 8.69867 TIMING: 46880000 CPU: 75973.7, 0.00923884/step Wall: 75973.7, 0.00923884/step, 8.00699 hours remaining, 3926.589844 MB of memory 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 1891.5534 10572.0457 6877.1841 102.5791 -81727.3236 734.4436 0.0000 0.0000 24444.1456 -37105.3721 310.6394 -61549.5177 -36935.8317 309.9808 -321.4804 -348.6597 351172.1367 -17.0745 -16.7972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46880000 PRESSURE: 46880500 -173.064 -322.724 -133.39 -322.724 78.2178 -86.8827 -133.39 -86.8827 -436.932 GPRESSURE: 46880500 -148.298 -373.355 -268.606 -356.584 94.989 -19.2287 37.9653 -17.0558 -397.383 PRESSAVG: 46880500 -2.28358 -7.41692 -21.1341 -7.41692 1.47037 38.0397 -21.1341 38.0397 -28.9187 GPRESSAVG: 46880500 -1.80355 -6.41671 -22.2103 -7.76033 3.04328 38.1922 -20.849 40.3842 -28.5392 TIMING: 46880500 CPU: 75978.4, 0.0092465/step Wall: 75978.4, 0.0092465/step, 8.01235 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46880500 1944.6214 10435.4844 6850.6576 89.9590 -81687.5994 793.3639 0.0000 0.0000 24643.9384 -36929.5746 313.1784 -61573.5130 -36742.0924 310.3314 -177.2594 -150.2305 350531.5245 -9.9107 -9.0998 LDB: ============= START OF LOAD BALANCING ============== 75984.5 LDB: ============== END OF LOAD BALANCING =============== 75984.5 LDB: =============== DONE WITH MIGRATION ================ 75984.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75984.9 LDB: Largest compute 282 load 0.042619 is 13.0% of average load 0.328602 LDB: Average compute 0.011186 is 3.4% of average load 0.328602 LDB: TIME 75984.9 LOAD: AVG 0.328602 MAX 0.351356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75984.9 LOAD: AVG 0.328602 MAX 0.351356 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75984.9 LOAD: AVG 0.328602 MAX 0.346283 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75984.9 LDB: =============== DONE WITH MIGRATION ================ 75984.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46881000 334.17 113.646 258.692 113.646 -182.872 -62.6272 258.692 -62.6272 473.584 GPRESSURE: 46881000 293.024 109.071 -54.2555 -12.6132 -48.5518 65.6027 328.253 -164.13 429.362 PRESSAVG: 46881000 2.126 12.0897 25.5986 12.0897 25.2688 16.5748 25.5986 16.5748 48.6942 GPRESSAVG: 46881000 3.06602 13.2725 26.8312 9.92604 26.0655 15.5401 23.4629 14.9714 49.3812 TIMING: 46881000 CPU: 75983, 0.00924271/step Wall: 75983, 0.00924271/step, 8.00778 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46881000 1948.3668 10485.6359 6904.5439 87.1992 -81392.8874 796.9156 0.0000 0.0000 24322.5741 -36847.6519 309.0944 -61170.2260 -36676.0517 311.1384 208.2941 224.6113 351067.6930 25.3630 26.1709 PRESSURE: 46881500 -384.287 -57.6242 80.3978 -57.6242 -76.4178 -112.602 80.3978 -112.602 85.3008 GPRESSURE: 46881500 -258.376 -111.378 87.5447 -15.4779 -78.7223 -199.264 170.992 -99.3744 26.6468 PRESSAVG: 46881500 -15.947 -28.479 4.91306 -28.479 -19.2717 -20.6691 4.91306 -20.6691 -20.0074 GPRESSAVG: 46881500 -14.4554 -27.5419 4.27158 -28.5473 -19.286 -19.3336 4.09598 -21.2826 -18.8575 TIMING: 46881500 CPU: 75987.6, 0.00923308/step Wall: 75987.6, 0.00923308/step, 7.99815 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46881500 1935.0079 10545.4605 6913.6320 91.7025 -81473.1313 767.4980 0.0000 0.0000 24525.7417 -36694.0888 311.6763 -61219.8305 -36524.5371 311.2575 -125.1345 -103.4837 350875.0939 -18.4087 -17.5330 PRESSURE: 46882000 83.3814 15.132 -153.42 15.132 -535.462 120.015 -153.42 120.015 -68.7645 GPRESSURE: 46882000 41.5789 72.9086 -165.617 -93.237 -473.124 -13.8162 -270.27 239.081 -16.7008 PRESSAVG: 46882000 24.1742 -39.5612 -18.8959 -39.5612 -59.3342 -12.0534 -18.8959 -12.0534 -3.63857 GPRESSAVG: 46882000 24.1961 -38.3205 -18.9717 -39.943 -59.6633 -11.8339 -18.6844 -13.8596 -2.68392 TIMING: 46882000 CPU: 75992.2, 0.00928904/step Wall: 75992.2, 0.00928905/step, 8.04535 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46882000 1951.7050 10434.1217 6929.5767 87.9625 -81530.8513 562.4540 0.0000 0.0000 24409.1703 -37155.8611 310.1949 -61565.0314 -36973.5216 310.7038 -173.6149 -149.4154 349116.5738 -12.9328 -12.7170 PRESSURE: 46882500 -208.117 -272.784 191.56 -272.784 -178.429 -239.081 191.56 -239.081 -81.8808 GPRESSURE: 46882500 -47.1665 -326.813 182.047 -21.0627 -187.012 -377.043 199.747 48.6633 -188.679 PRESSAVG: 46882500 -8.69611 -40.3279 -21.498 -40.3279 -2.8034 7.52405 -21.498 7.52405 -29.9543 GPRESSAVG: 46882500 -9.01257 -40.0698 -21.504 -40.9515 -0.986466 7.14742 -20.8165 6.95697 -29.6591 TIMING: 46882500 CPU: 75996.9, 0.00927463/step Wall: 75996.9, 0.00927463/step, 8.03157 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46882500 1891.3658 10529.1320 6892.8776 108.6056 -81348.3191 607.7898 0.0000 0.0000 24243.7321 -37074.8161 308.0925 -61318.5482 -36893.7474 310.0422 -156.1423 -140.9526 349312.2277 -13.8179 -13.2194 LDB: ============= START OF LOAD BALANCING ============== 75999.3 LDB: ============== END OF LOAD BALANCING =============== 75999.3 LDB: =============== DONE WITH MIGRATION ================ 75999.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75999.7 LDB: Largest compute 798 load 0.044681 is 13.5% of average load 0.329967 LDB: Average compute 0.011257 is 3.4% of average load 0.329967 LDB: TIME 75999.7 LOAD: AVG 0.329967 MAX 0.353526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 75999.7 LOAD: AVG 0.329967 MAX 0.353526 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 75999.7 LOAD: AVG 0.329967 MAX 0.347757 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 75999.7 LDB: =============== DONE WITH MIGRATION ================ 75999.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46883000 359.164 -72.1822 345.578 -72.1822 29.5812 54.957 345.578 54.957 238.028 GPRESSURE: 46883000 310.553 -22.1949 454.906 87.2135 35.931 125.392 411.29 -103.83 278.024 PRESSAVG: 46883000 25.574 -50.6779 -8.04514 -50.6779 9.53846 9.68286 -8.04514 9.68286 8.10913 GPRESSAVG: 46883000 25.1481 -52.496 -7.88398 -51.452 10.421 9.09221 -9.72693 10.6739 8.35105 TIMING: 46883000 CPU: 76001.5, 0.00933335/step Wall: 76001.5, 0.00933336/step, 8.08113 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46883000 1919.4923 10416.2416 6909.9105 97.6422 -81090.8150 357.5097 0.0000 0.0000 24426.3687 -36963.6499 310.4135 -61390.0186 -36792.0056 310.6589 208.9245 208.1694 349352.3138 14.4072 14.6400 PRESSURE: 46883500 -97.2839 15.2025 -12.3506 15.2025 -273.199 44.0288 -12.3506 44.0288 -181.434 GPRESSURE: 46883500 -91.1181 89.2362 -6.04927 66.0254 -222.4 144.664 -122.941 -76.3607 -142.279 PRESSAVG: 46883500 67.2092 -18.0174 90.2758 -18.0174 -52.9632 53.749 90.2758 53.749 19.6592 GPRESSAVG: 46883500 65.9489 -18.9363 90.7138 -16.0506 -50.974 54.8153 89.3866 52.8667 22.6404 TIMING: 46883500 CPU: 76006.2, 0.00929729/step Wall: 76006.2, 0.00929729/step, 8.04861 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46883500 1929.1516 10467.5756 6930.7151 95.1582 -81724.0831 750.6821 0.0000 0.0000 24378.6892 -37172.1113 309.8076 -61550.8005 -36998.5114 310.3614 -183.9723 -151.9323 350143.6596 11.3017 12.5384 PRESSURE: 46884000 -542.231 -112.01 208.633 -112.01 -607.329 40.5186 208.633 40.5186 -555.387 GPRESSURE: 46884000 -475.374 -301.83 139.768 -17.9557 -600.357 -2.85886 473.307 22.1027 -617.01 PRESSAVG: 46884000 33.4336 -98.5799 15.1007 -98.5799 -1.48285 42.9607 15.1007 42.9607 -6.50077 GPRESSAVG: 46884000 33.4047 -99.5513 15.8033 -101.181 -1.40476 40.8492 14.3595 43.2555 -7.37199 TIMING: 46884000 CPU: 76010.9, 0.00933777/step Wall: 76010.9, 0.00933776/step, 8.08235 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46884000 1912.7262 10523.1909 6930.3521 89.0020 -81572.1550 595.7041 0.0000 0.0000 24229.9143 -37291.2654 307.9169 -61521.1797 -37113.1991 309.2902 -568.3157 -564.2468 351719.1818 8.4833 8.2093 LDB: ============= START OF LOAD BALANCING ============== 76014.3 LDB: ============== END OF LOAD BALANCING =============== 76014.3 LDB: =============== DONE WITH MIGRATION ================ 76014.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76014.6 LDB: Largest compute 3084 load 0.043932 is 13.4% of average load 0.327909 LDB: Average compute 0.011213 is 3.4% of average load 0.327909 LDB: TIME 76014.6 LOAD: AVG 0.327909 MAX 0.353757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76014.6 LOAD: AVG 0.327909 MAX 0.353757 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76014.6 LOAD: AVG 0.327909 MAX 0.345551 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76014.6 LDB: =============== DONE WITH MIGRATION ================ 76014.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46884500 -231.086 20.5849 281.174 20.5849 67.113 -244.944 281.174 -244.944 -401.541 GPRESSURE: 46884500 -136.877 -133.817 182.462 -93.6087 100.505 -237.413 306.413 -115.064 -479.5 PRESSAVG: 46884500 14.6906 -69.0265 -6.23333 -69.0265 -22.6826 16.4334 -6.23333 16.4334 -22.3656 GPRESSAVG: 46884500 15.0329 -70.5076 -9.10925 -67.5288 -21.6195 17.7353 -4.52676 16.8846 -22.1225 TIMING: 46884500 CPU: 76015.5, 0.00928195/step Wall: 76015.5, 0.00928195/step, 8.03276 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46884500 1914.1277 10348.0754 6846.9234 92.4836 -81223.9422 610.2859 0.0000 0.0000 24340.4538 -37071.5924 309.3217 -61412.0462 -36897.2554 309.2721 -188.5049 -171.9573 350354.3254 -10.1192 -9.5697 PRESSURE: 46885000 -13.2388 -563.013 -168.696 -563.013 -122.006 -177.34 -168.696 -177.34 -576.228 GPRESSURE: 46885000 -106.043 -412.56 -141.372 -471.437 -55.1915 -194.807 -90.7616 -56.8297 -522.33 PRESSAVG: 46885000 -32.2885 -48.2939 1.77652 -48.2939 43.9972 -12.747 1.77652 -12.747 14.0479 GPRESSAVG: 46885000 -31.7071 -45.2321 1.66751 -48.2936 44.2914 -14.4136 3.14824 -12.8005 13.6917 TIMING: 46885000 CPU: 76020.1, 0.00922371/step Wall: 76020.1, 0.00922371/step, 7.98108 hours remaining, 3926.589844 MB of memory 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 1912.4987 10418.5761 6905.7035 89.5857 -81408.1592 457.3148 0.0000 0.0000 24473.2911 -37151.1893 311.0098 -61624.4803 -36969.7474 309.7387 -237.1579 -227.8548 349539.9135 8.5855 8.7587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46885000 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: 46885500 299.297 420.342 185.051 420.342 -24.3881 316.428 185.051 316.428 110.257 GPRESSURE: 46885500 157.526 285.022 153.345 511.685 69.9271 388.408 146.263 131.155 201.209 PRESSAVG: 46885500 32.3606 -12.2243 -5.40552 -12.2243 4.61598 8.79841 -5.40552 8.79841 7.87752 GPRESSAVG: 46885500 31.5444 -13.7726 -3.71492 -11.2205 3.35368 8.92554 -6.26032 6.71549 7.98744 TIMING: 46885500 CPU: 76024.8, 0.00939365/step Wall: 76024.8, 0.00939365/step, 8.12681 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46885500 1854.7286 10370.9595 6874.8380 90.5657 -81643.3832 571.5716 0.0000 0.0000 24429.5390 -37451.1808 310.4538 -61880.7198 -37263.2646 309.0943 128.3886 142.8874 348771.1441 14.9514 14.2952 LDB: ============= START OF LOAD BALANCING ============== 76029.1 LDB: ============== END OF LOAD BALANCING =============== 76029.1 LDB: =============== DONE WITH MIGRATION ================ 76029.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76029.5 LDB: Largest compute 238 load 0.041359 is 12.6% of average load 0.329301 LDB: Average compute 0.011232 is 3.4% of average load 0.329301 LDB: TIME 76029.5 LOAD: AVG 0.329301 MAX 0.356695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76029.5 LOAD: AVG 0.329301 MAX 0.356695 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76029.5 LOAD: AVG 0.329301 MAX 0.346705 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76029.5 LDB: =============== DONE WITH MIGRATION ================ 76029.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46886000 255.961 -103.101 -2.9459 -103.101 -102.616 239.034 -2.9459 239.034 -238.3 GPRESSURE: 46886000 178.372 -88.832 27.5751 -94.8973 132.78 260.311 180.466 126.79 -283.519 PRESSAVG: 46886000 48.1145 18.4767 -35.0355 18.4767 1.30867 4.92211 -35.0355 4.92211 -3.01356 GPRESSAVG: 46886000 47.9166 21.1091 -34.2415 20.1961 1.22256 4.42802 -33.6155 6.27475 -1.79695 TIMING: 46886000 CPU: 76029.5, 0.00928488/step Wall: 76029.5, 0.00928488/step, 8.03142 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46886000 1873.9177 10601.4488 6851.4359 102.9146 -81834.7062 833.0047 0.0000 0.0000 24429.6155 -37142.3690 310.4547 -61571.9845 -36957.4686 309.7126 -28.3184 9.2113 348850.9788 15.4699 15.7807 PRESSURE: 46886500 -608.757 -325.666 333.626 -325.666 56.5905 269.01 333.626 269.01 504.185 GPRESSURE: 46886500 -412.653 -292.285 180.16 -182.992 33.8499 276.668 442.266 52.2117 399.626 PRESSAVG: 46886500 33.344 -53.0093 -12.1735 -53.0093 -11.1031 27.4354 -12.1735 27.4354 3.05014 GPRESSAVG: 46886500 33.0982 -54.1657 -13.4107 -53.9415 -12.7909 27.3227 -13.5548 26.6205 4.9596 TIMING: 46886500 CPU: 76034.1, 0.00924369/step Wall: 76034.1, 0.00924369/step, 7.99451 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46886500 1906.4273 10537.0119 6919.0118 102.7091 -81193.3397 594.4470 0.0000 0.0000 24428.7277 -36705.0050 310.4435 -61133.7327 -36536.0025 310.9800 -15.9937 6.9411 350256.0150 8.4303 8.4223 PRESSURE: 46887000 -198.797 -11.6814 214.798 -11.6814 -101.355 102.406 214.798 102.406 42.8305 GPRESSURE: 46887000 -123.73 195.377 173.512 72.3016 -124.715 82.9963 230.433 95.287 43.2527 PRESSAVG: 46887000 -35.6791 -59.2374 44.3208 -59.2374 29.7639 17.413 44.3208 17.413 6.94996 GPRESSAVG: 46887000 -36.6681 -59.0862 42.8213 -60.1981 29.6176 17.7017 46.9846 18.3268 5.21962 TIMING: 46887000 CPU: 76038.6, 0.00914202/step Wall: 76038.6, 0.00914201/step, 7.9053 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46887000 1931.1167 10483.0752 6921.9465 88.3851 -81207.8312 581.6833 0.0000 0.0000 24311.7594 -36889.8650 308.9570 -61201.6244 -36716.6070 311.1053 -85.7739 -68.3975 348556.8753 0.3449 -0.6103 LDB: ============= START OF LOAD BALANCING ============== 76043.9 LDB: ============== END OF LOAD BALANCING =============== 76043.9 LDB: =============== DONE WITH MIGRATION ================ 76043.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76044.2 LDB: Largest compute 3083 load 0.048504 is 14.8% of average load 0.327598 LDB: Average compute 0.011199 is 3.4% of average load 0.327598 LDB: TIME 76044.2 LOAD: AVG 0.327598 MAX 0.353832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76044.2 LOAD: AVG 0.327598 MAX 0.353832 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76044.2 LOAD: AVG 0.327598 MAX 0.344952 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76044.3 LDB: =============== DONE WITH MIGRATION ================ 76044.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46887500 180.831 -407.129 11.2834 -407.129 -199.665 -39.7792 11.2834 -39.7792 -12.865 GPRESSURE: 46887500 255.508 -358.242 -19.7569 -317 -116.557 38.9464 -7.81944 64.8326 -26.9532 PRESSAVG: 46887500 80.9721 -80.7764 26.6433 -80.7764 -46.6851 36.9976 26.6433 36.9976 -10.4055 GPRESSAVG: 46887500 80.4993 -79.5906 27.1763 -82.9205 -45.235 35.2985 25.4015 37.5973 -11.019 TIMING: 46887500 CPU: 76043.3, 0.00927101/step Wall: 76043.3, 0.00927101/step, 8.01556 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46887500 1920.4989 10514.0131 6917.8950 99.3849 -81464.4318 588.6994 0.0000 0.0000 24471.6393 -36952.3011 310.9888 -61423.9405 -36770.2789 310.7250 -10.5665 37.3328 350599.0459 7.9605 8.0818 PRESSURE: 46888000 -371.915 194.721 41.7629 194.721 -202.805 -155.662 41.7629 -155.662 -21.231 GPRESSURE: 46888000 -323.839 124.312 -45.6878 63.7999 -170.878 -10.1699 174.842 -275.635 9.58283 PRESSAVG: 46888000 27.0932 9.43302 14.317 9.43302 35.4293 -32.8651 14.317 -32.8651 -11.6952 GPRESSAVG: 46888000 26.0857 8.81897 15.5617 9.97416 35.1619 -32.5973 11.9697 -34.6539 -11.7409 TIMING: 46888000 CPU: 76047.9, 0.00927787/step Wall: 76047.9, 0.00927788/step, 8.02021 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46888000 1887.3481 10551.5999 6931.6168 95.0733 -81251.3547 412.6736 0.0000 0.0000 24496.0270 -36877.0160 311.2987 -61373.0430 -36695.6480 310.4547 -198.6501 -161.7114 350871.3580 16.9424 16.5022 PRESSURE: 46888500 35.4292 -69.329 263.517 -69.329 -351.248 -330.159 263.517 -330.159 -660.91 GPRESSURE: 46888500 -2.05471 -34.461 237.94 16.1323 -271.982 -380.053 306.643 -292.435 -600.778 PRESSAVG: 46888500 49.2929 31.8884 26.0225 31.8884 -0.991711 -48.2555 26.0225 -48.2555 16.1941 GPRESSAVG: 46888500 48.6346 33.0825 25.3249 32.0003 -2.61266 -50.8567 26.3285 -48.4016 15.4702 TIMING: 46888500 CPU: 76052.5, 0.00921344/step Wall: 76052.5, 0.00921344/step, 7.96323 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46888500 1966.0004 10419.6297 6922.6986 87.4100 -81091.2090 262.7554 0.0000 0.0000 24607.4400 -36825.2748 312.7145 -61432.7148 -36647.1008 310.5116 -325.5763 -291.6051 350552.9814 21.4984 20.4974 LDB: ============= START OF LOAD BALANCING ============== 76058.7 LDB: ============== END OF LOAD BALANCING =============== 76058.7 LDB: =============== DONE WITH MIGRATION ================ 76058.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76059.1 LDB: Largest compute 3084 load 0.042322 is 12.9% of average load 0.328928 LDB: Average compute 0.011242 is 3.4% of average load 0.328928 LDB: TIME 76059.1 LOAD: AVG 0.328928 MAX 0.350457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76059.1 LOAD: AVG 0.328928 MAX 0.350457 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76059.1 LOAD: AVG 0.328928 MAX 0.346561 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76059.1 LDB: =============== DONE WITH MIGRATION ================ 76059.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46889000 -548.762 283.205 110.837 283.205 -609.339 39.6196 110.837 39.6196 318.274 GPRESSURE: 46889000 -434.243 383.996 145.686 188.331 -553.858 -215.42 17.7907 286.651 209.128 PRESSAVG: 46889000 -27.9039 10.2426 26.0829 10.2426 -11.7527 -8.46826 26.0829 -8.46826 28.349 GPRESSAVG: 46889000 -28.7408 7.18309 23.0245 10.3254 -10.3746 -9.96503 28.5498 -7.70999 28.5274 TIMING: 46889000 CPU: 76057.2, 0.00928258/step Wall: 76057.2, 0.00928258/step, 8.02169 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46889000 1982.8327 10418.2437 6957.1573 80.4303 -81573.8913 611.2454 0.0000 0.0000 24245.5162 -37278.4657 308.1152 -61523.9820 -37094.0529 311.4420 -279.9421 -259.6578 349703.0539 -3.7692 -3.5293 PRESSURE: 46889500 -69.6926 -64.1964 90.0324 -64.1964 1014.56 90.7506 90.0324 90.7506 -313.897 GPRESSURE: 46889500 -57.121 90.0373 3.37307 -75.7123 1048.22 15.1053 95.2803 207.369 -264.825 PRESSAVG: 46889500 -2.38475 13.4028 -2.11932 13.4028 31.3973 21.0011 -2.11932 21.0011 -31.4959 GPRESSAVG: 46889500 -2.91653 14.3412 -2.68405 13.553 29.6115 20.8624 -1.46053 21.2984 -30.0383 TIMING: 46889500 CPU: 76061.8, 0.00918271/step Wall: 76061.8, 0.00918271/step, 7.93411 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46889500 1936.4887 10507.9837 6936.5531 84.8562 -81131.1649 521.8527 0.0000 0.0000 24250.9324 -36892.4981 308.1840 -61143.4304 -36721.9022 311.0309 210.3220 242.0899 349867.9357 -0.8278 -1.1145 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 -424.744 188.023 325.852 188.023 -22.9928 -282.9 325.852 -282.9 -64.2003 GPRESSURE: 46890000 -220.141 282.862 254.718 347.199 60.1739 -249.518 479.452 -279.135 -284.445 PRESSAVG: 46890000 -13.687 15.0122 45.87 15.0122 -13.8108 -53.9255 45.87 -53.9255 2.44917 GPRESSAVG: 46890000 -12.9231 15.093 46.324 13.1326 -12.7938 -53.1871 46.4269 -53.5008 1.43632 TIMING: 46890000 CPU: 76066.4, 0.00927598/step Wall: 76066.4, 0.00927598/step, 8.01342 hours remaining, 3926.589844 MB of memory 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 1864.4567 10383.7562 6911.0998 96.1369 -81129.3997 411.9469 0.0000 0.0000 24495.2829 -36966.7202 311.2892 -61462.0031 -36785.3049 311.3451 -170.6457 -148.1371 350996.4909 -8.3496 -8.0935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46890000 PRESSURE: 46890500 121.786 -60.7375 -246.618 -60.7375 196.11 -400.711 -246.618 -400.711 443.149 GPRESSURE: 46890500 292.356 243.924 -255.704 -12.0917 97.0981 -203.867 -163.494 -472.945 387.524 PRESSAVG: 46890500 67.889 -3.87415 4.86859 -3.87415 -5.42644 -8.15576 4.86859 -8.15576 21.8095 GPRESSAVG: 46890500 67.9683 -2.28136 4.2033 -4.66658 -6.59736 -7.68232 4.83158 -8.74107 21.595 TIMING: 46890500 CPU: 76071, 0.00921185/step Wall: 76071, 0.00921185/step, 7.95674 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46890500 1859.6133 10529.7442 6972.0408 78.8197 -81281.5163 541.2561 0.0000 0.0000 24583.7094 -36716.3328 312.4130 -61300.0422 -36543.3588 310.7913 253.6818 258.9927 348532.5086 28.0907 27.6553 LDB: ============= START OF LOAD BALANCING ============== 76073.5 LDB: ============== END OF LOAD BALANCING =============== 76073.5 LDB: =============== DONE WITH MIGRATION ================ 76073.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76073.8 LDB: Largest compute 3084 load 0.045750 is 13.9% of average load 0.328807 LDB: Average compute 0.011231 is 3.4% of average load 0.328807 LDB: TIME 76073.8 LOAD: AVG 0.328807 MAX 0.360815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76073.8 LOAD: AVG 0.328807 MAX 0.360815 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76073.8 LOAD: AVG 0.328807 MAX 0.346071 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76073.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76073.8 PRESSURE: 46891000 -219.876 332.056 107.042 332.056 -414.115 179.122 107.042 179.122 243.456 GPRESSURE: 46891000 -278.776 228.553 290.2 158.281 -226.072 177.503 100.422 211.936 213.648 PRESSAVG: 46891000 -25.1 -14.0679 19.427 -14.0679 -69.0511 -73.7948 19.427 -73.7948 -10.6508 GPRESSAVG: 46891000 -25.0953 -14.2745 20.1001 -14.8804 -68.5228 -74.5929 18.2236 -75.5806 -8.93679 TIMING: 46891000 CPU: 76075.6, 0.00920798/step Wall: 76075.6, 0.00920797/step, 7.95211 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46891000 1956.2002 10479.3265 6925.0365 88.0409 -81495.1768 724.8641 0.0000 0.0000 24533.5184 -36788.1901 311.7751 -61321.7085 -36612.7744 310.8470 -130.1781 -97.0668 350938.6477 -34.9340 -34.1850 PRESSURE: 46891500 429.121 256.772 140.879 256.772 -207.879 -401.184 140.879 -401.184 -447.457 GPRESSURE: 46891500 405.762 211.44 220.944 -65.3729 -284.485 -229.481 150.751 -525.684 -347.202 PRESSAVG: 46891500 17.3891 -61.578 78.2641 -61.578 19.8766 -47.6282 78.2641 -47.6282 -28.5328 GPRESSAVG: 46891500 18.3201 -61.4231 79.2345 -62.0066 19.1306 -47.7484 81.1991 -45.9198 -27.8204 TIMING: 46891500 CPU: 76080.2, 0.00920259/step Wall: 76080.2, 0.00920259/step, 7.94618 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46891500 1943.9646 10541.2876 6892.8587 88.2818 -81446.9379 641.1164 0.0000 0.0000 24598.9904 -36740.4384 312.6072 -61339.4288 -36557.4627 311.1136 -75.4049 -75.3083 349666.0730 2.9110 3.2101 PRESSURE: 46892000 18.235 184.753 5.61916 184.753 186.934 -186.037 5.61916 -186.037 252.003 GPRESSURE: 46892000 182.577 108.653 117.886 165.284 197.464 -165.426 -131.36 -269.855 179.713 PRESSAVG: 46892000 23.1658 -72.55 33.8586 -72.55 -55.9867 5.63833 33.8586 5.63833 -18.6336 GPRESSAVG: 46892000 22.7778 -72.5436 33.1316 -71.4888 -57.2738 5.98164 34.1824 5.28471 -19.0457 TIMING: 46892000 CPU: 76084.8, 0.00922236/step Wall: 76084.8, 0.00922236/step, 7.96197 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46892000 1939.8896 10450.6462 6936.9214 101.5428 -81523.7546 625.0120 0.0000 0.0000 24508.8159 -36960.9267 311.4612 -61469.7426 -36785.0317 310.9342 152.3906 186.5848 351218.4148 -17.1515 -17.8472 LDB: ============= START OF LOAD BALANCING ============== 76088.2 LDB: ============== END OF LOAD BALANCING =============== 76088.2 LDB: =============== DONE WITH MIGRATION ================ 76088.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76088.6 LDB: Largest compute 3083 load 0.047138 is 14.4% of average load 0.328223 LDB: Average compute 0.011183 is 3.4% of average load 0.328223 LDB: TIME 76088.6 LOAD: AVG 0.328223 MAX 0.355329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76088.6 LOAD: AVG 0.328223 MAX 0.355329 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76088.6 LOAD: AVG 0.328223 MAX 0.344472 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76088.6 LDB: =============== DONE WITH MIGRATION ================ 76088.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46892500 -111.327 -194.246 -8.27828 -194.246 -313.093 -83.6428 -8.27828 -83.6428 -94.3538 GPRESSURE: 46892500 39.9931 -1.69254 98.3924 -77.3687 -260.892 -81.2281 70.2365 -112.889 -282.656 PRESSAVG: 46892500 16.106 -34.4109 12.1556 -34.4109 -29.7012 -43.193 12.1556 -43.193 -11.2111 GPRESSAVG: 46892500 14.3241 -33.5375 10.1523 -32.2201 -30.2589 -43.0865 14.2661 -42.7491 -11.0027 TIMING: 46892500 CPU: 76089.4, 0.00926005/step Wall: 76089.4, 0.00926005/step, 7.99323 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46892500 1917.0936 10432.4340 6881.4057 88.2807 -81170.7318 506.8167 0.0000 0.0000 24266.5425 -37078.1587 308.3824 -61344.7012 -36909.5717 310.6679 -172.9245 -167.8514 350946.1330 -8.2688 -8.9792 PRESSURE: 46893000 -222.141 342.277 394.844 342.277 124.397 -30.4352 394.844 -30.4352 22.2491 GPRESSURE: 46893000 15.2479 254.994 327.497 414.459 7.99698 -164.741 391.022 -113.773 -3.86283 PRESSAVG: 46893000 30.0516 -27.0358 15.8392 -27.0358 40.7375 -12.6197 15.8392 -12.6197 -13.4746 GPRESSAVG: 46893000 29.4641 -27.1936 17.8401 -28.0566 40.4501 -11.8022 15.2141 -12.4355 -14.3236 TIMING: 46893000 CPU: 76094.1, 0.00929412/step Wall: 76094.1, 0.00929412/step, 8.02134 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46893000 1960.7439 10456.1492 6910.1380 87.2424 -81454.2217 656.8811 0.0000 0.0000 24361.8933 -37021.1738 309.5941 -61383.0671 -36840.0511 310.7244 -25.1647 6.4607 350044.6800 19.1048 18.5302 PRESSURE: 46893500 344.39 124.802 -68.9181 124.802 -496.252 64.2005 -68.9181 64.2005 100.82 GPRESSURE: 46893500 256.177 143.087 -82.6849 63.636 -343.284 -0.636584 -92.7779 -66.2437 59.2997 PRESSAVG: 46893500 59.1542 -38.7999 86.1806 -38.7999 -21.8219 6.00407 86.1806 6.00407 5.59503 GPRESSAVG: 46893500 58.2839 -36.055 86.1575 -38.9878 -21.2126 7.26364 87.1376 3.6791 4.73192 TIMING: 46893500 CPU: 76098.7, 0.00929029/step Wall: 76098.7, 0.00929029/step, 8.01674 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46893500 1863.2403 10388.3695 6853.1274 84.6827 -81327.4633 760.0679 0.0000 0.0000 24261.4827 -37116.4929 308.3181 -61377.9756 -36940.1291 309.5593 -17.0141 -9.2691 351156.3240 14.3091 13.9344 LDB: ============= START OF LOAD BALANCING ============== 76103.1 LDB: ============== END OF LOAD BALANCING =============== 76103.1 LDB: =============== DONE WITH MIGRATION ================ 76103.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76103.5 LDB: Largest compute 3083 load 0.044298 is 13.5% of average load 0.327721 LDB: Average compute 0.011185 is 3.4% of average load 0.327721 LDB: TIME 76103.5 LOAD: AVG 0.327721 MAX 0.373331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76103.5 LOAD: AVG 0.327721 MAX 0.373331 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76103.5 LOAD: AVG 0.327721 MAX 0.34552 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76103.5 LDB: =============== DONE WITH MIGRATION ================ 76103.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46894000 14.0887 -198.256 241.661 -198.256 -371.455 499.666 241.661 499.666 -446.219 GPRESSURE: 46894000 -108.873 -61.869 248.814 -481.177 -318.783 532.797 215.78 343.829 -278.401 PRESSAVG: 46894000 -30.5149 -46.198 -43.656 -46.198 22.6318 55.493 -43.656 55.493 -1.36031 GPRESSAVG: 46894000 -31.8363 -46.8352 -43.9363 -44.9417 22.5309 56.0016 -43.9799 56.4312 -3.17301 TIMING: 46894000 CPU: 76103.4, 0.00933356/step Wall: 76103.4, 0.00933356/step, 8.05279 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46894000 1960.2662 10346.1380 6851.8867 91.4198 -81547.3060 792.7161 0.0000 0.0000 24473.2850 -37031.5941 311.0097 -61504.8792 -36864.9607 310.1138 -267.8617 -235.3526 351455.3797 -3.0811 -4.1595 PRESSURE: 46894500 2.17092 -3.68321 -199.789 -3.68321 -11.6728 -69.624 -199.789 -69.624 37.8937 GPRESSURE: 46894500 -20.6994 -172.55 -43.351 31.4663 -67.324 -95.1097 -165.658 -124.024 132.474 PRESSAVG: 46894500 -3.87952 -33.7569 -37.7036 -33.7569 -21.3324 34.7502 -37.7036 34.7502 18.4617 GPRESSAVG: 46894500 -3.93531 -35.5232 -38.4619 -34.4013 -23.6827 34.8095 -38.0003 34.6418 20.2312 TIMING: 46894500 CPU: 76108, 0.00922272/step Wall: 76108, 0.00922272/step, 7.95588 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46894500 1935.0490 10439.3601 6879.1694 91.4562 -81516.8303 651.1197 0.0000 0.0000 24474.2019 -37046.4739 311.0213 -61520.6759 -36874.3920 309.7779 9.4640 14.8168 350726.7646 -2.2501 -2.4622 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 -420.356 -252.191 -46.6729 -252.191 -107.799 241.482 -46.6729 241.482 459.086 GPRESSURE: 46895000 -429.762 -108.54 -112.897 -261.852 18.2646 98.6448 -62.8274 188.031 410.65 PRESSAVG: 46895000 -26.8376 -24.191 41.2668 -24.191 17.5084 -39.3875 41.2668 -39.3875 20.5162 GPRESSAVG: 46895000 -29.6049 -22.2323 42.0861 -23.1119 17.2148 -38.7557 40.0495 -40.1007 21.8868 TIMING: 46895000 CPU: 76112.7, 0.00926377/step Wall: 76112.7, 0.00926377/step, 7.99 hours remaining, 3926.589844 MB of memory 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 1910.0482 10361.2591 6903.0776 82.9888 -81500.3726 645.0192 0.0000 0.0000 24455.5276 -37142.4520 310.7840 -61597.9796 -36966.1763 309.7853 -23.0230 -0.2825 349975.5977 3.7290 3.1656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46895000 LDB: ============= START OF LOAD BALANCING ============== 76117.9 LDB: ============== END OF LOAD BALANCING =============== 76117.9 LDB: =============== DONE WITH MIGRATION ================ 76117.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76118.2 LDB: Largest compute 3084 load 0.045755 is 13.9% of average load 0.329134 LDB: Average compute 0.011221 is 3.4% of average load 0.329134 LDB: TIME 76118.2 LOAD: AVG 0.329134 MAX 0.358117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76118.2 LOAD: AVG 0.329134 MAX 0.358117 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76118.2 LOAD: AVG 0.329134 MAX 0.346982 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76118.2 LDB: =============== DONE WITH MIGRATION ================ 76118.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46895500 -55.1559 -174.4 174.235 -174.4 -29.685 -95.4899 174.235 -95.4899 170.762 GPRESSURE: 46895500 30.1574 -202.327 74.0998 -225.266 -73.612 -80.8962 -4.07652 -1.7288 129.539 PRESSAVG: 46895500 -40.9835 -56.2312 -5.85056 -56.2312 -3.75428 2.79297 -5.85056 2.79297 12.3698 GPRESSAVG: 46895500 -40.8044 -55.2808 -6.53134 -56.3612 -3.67024 3.32598 -4.3253 2.41721 12.5571 TIMING: 46895500 CPU: 76117.3, 0.00922158/step Wall: 76117.3, 0.00922158/step, 7.95234 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46895500 1905.5115 10485.6079 6902.2455 95.2882 -81383.2571 568.6934 0.0000 0.0000 24121.1403 -37304.7703 306.5346 -61425.9106 -37131.1520 310.0477 28.6405 28.6949 351061.6062 -10.7893 -10.6392 PRESSURE: 46896000 266.578 214.552 -308.571 214.552 343.704 173.968 -308.571 173.968 480.934 GPRESSURE: 46896000 268.125 165.151 -389.63 89.7752 321.859 117.648 -284.16 34.4278 532.763 PRESSAVG: 46896000 73.4759 -16.5948 26.327 -16.5948 -13.6636 52.0116 26.327 52.0116 27.9277 GPRESSAVG: 46896000 75.493 -17.8031 25.5908 -16.2908 -15.0716 51.2019 26.9996 53.103 24.936 TIMING: 46896000 CPU: 76121.9, 0.00918185/step Wall: 76121.9, 0.00918185/step, 7.91679 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46896000 1962.1919 10286.8264 6910.1827 96.6462 -81577.9020 822.4785 0.0000 0.0000 24213.5746 -37286.0016 307.7093 -61499.5762 -37104.4364 309.6429 363.7387 374.2490 349632.1195 29.2467 28.4525 PRESSURE: 46896500 -250.494 -128.932 159.288 -128.932 -254.708 371.646 159.288 371.646 20.5061 GPRESSURE: 46896500 -185.242 66.5361 183.309 -163.043 -257.278 347.166 218.4 284.996 85.0588 PRESSAVG: 46896500 -18.1313 -3.19196 -5.02031 -3.19196 -10.1274 44.4751 -5.02031 44.4751 7.11566 GPRESSAVG: 46896500 -16.9304 -3.69539 -3.75317 -3.51365 -8.53978 45.7045 -4.67409 44.5718 6.56648 TIMING: 46896500 CPU: 76126.5, 0.00921909/step Wall: 76126.5, 0.00921909/step, 7.94762 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46896500 1895.2353 10463.3191 6902.3230 94.2424 -81376.5698 451.7105 0.0000 0.0000 24380.0588 -37189.6807 309.8250 -61569.7396 -37020.6356 309.7684 -161.5653 -119.1539 350960.7684 -7.0477 -6.3012 LDB: ============= START OF LOAD BALANCING ============== 76132.6 LDB: ============== END OF LOAD BALANCING =============== 76132.6 LDB: =============== DONE WITH MIGRATION ================ 76132.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76133 LDB: Largest compute 282 load 0.043093 is 13.1% of average load 0.328554 LDB: Average compute 0.011242 is 3.4% of average load 0.328554 LDB: TIME 76133 LOAD: AVG 0.328554 MAX 0.354384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76133 LOAD: AVG 0.328554 MAX 0.354384 PROXIES: TOTAL 1093 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76133 LOAD: AVG 0.328554 MAX 0.346312 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76133 LDB: =============== DONE WITH MIGRATION ================ 76133 Info: useSync: 1 useProxySync: 0 PRESSURE: 46897000 348.083 -100.082 -72.8582 -100.082 46.0955 -146.071 -72.8582 -146.071 -144.298 GPRESSURE: 46897000 450.146 -140.86 -90.0507 -0.839641 118.944 -11.841 -199.781 -208.86 -226.918 PRESSAVG: 46897000 -15.5086 -13.9689 -0.239148 -13.9689 -38.1542 12.4099 -0.239148 12.4099 2.68937 GPRESSAVG: 46897000 -16.5739 -14.2045 -0.506905 -12.1967 -39.0006 12.891 -0.512951 12.4954 3.36031 TIMING: 46897000 CPU: 76131.1, 0.00925305/step Wall: 76131.1, 0.00925305/step, 7.97561 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46897000 1883.3651 10294.0018 6887.4257 94.3365 -81524.6331 673.5927 0.0000 0.0000 24398.2502 -37293.6610 310.0561 -61691.9113 -37106.1097 309.7947 83.2934 114.0573 349986.1435 -16.9911 -17.4047 PRESSURE: 46897500 -555.222 15.8708 72.2379 15.8708 -490.29 -58.4982 72.2379 -58.4982 119.207 GPRESSURE: 46897500 -521.334 -10.3428 98.6323 -209.5 -364.353 -11.4381 138.239 -146.587 44.5933 PRESSAVG: 46897500 25.6647 -124.609 -17.6799 -124.609 -39.2668 -1.00188 -17.6799 -1.00188 13.769 GPRESSAVG: 46897500 24.7967 -125.302 -17.172 -124.939 -39.982 -2.27585 -16.7833 0.0471581 14.627 TIMING: 46897500 CPU: 76135.7, 0.00916818/step Wall: 76135.7, 0.00916818/step, 7.90119 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46897500 1933.6039 10477.9285 6956.2993 81.1097 -81767.8250 836.5616 0.0000 0.0000 24168.3453 -37313.9767 307.1345 -61482.3220 -37145.8402 309.3133 -308.7684 -280.3643 350756.8765 0.0556 -0.1861 PRESSURE: 46898000 63.2845 -228.98 128.823 -228.98 -281.333 -245.439 128.823 -245.439 -152.419 GPRESSURE: 46898000 26.1269 -162.301 30.5461 -295.828 -215.381 -241.289 89.6531 -152.641 -107.273 PRESSAVG: 46898000 -10.8231 -51.5526 5.81433 -51.5526 3.13653 -17.5297 5.81433 -17.5297 2.54449 GPRESSAVG: 46898000 -10.4605 -49.871 6.18928 -52.3453 4.25179 -16.209 7.85477 -16.7511 0.93132 TIMING: 46898000 CPU: 76140.3, 0.00919129/step Wall: 76140.3, 0.00919129/step, 7.91983 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46898000 1888.0283 10345.3828 6850.9494 103.7617 -81677.4811 793.0995 0.0000 0.0000 24378.6281 -37317.6314 309.8068 -61696.2595 -37136.2111 309.6414 -123.4893 -98.8423 350467.9815 -1.7140 -1.7591 PRESSURE: 46898500 -328.105 -139.416 -92.842 -139.416 -750.494 102.761 -92.842 102.761 172.639 GPRESSURE: 46898500 -341.703 -36.5705 -10.5019 -123.89 -693.602 62.7784 -153.5 140.752 188.75 PRESSAVG: 46898500 14.744 -23.4285 65.9618 -23.4285 3.43368 79.0282 65.9618 79.0282 -23.1909 GPRESSAVG: 46898500 13.4154 -24.9067 67.0999 -24.5995 4.01584 79.1898 62.7558 80.9344 -22.9077 TIMING: 46898500 CPU: 76144.9, 0.0092012/step Wall: 76144.9, 0.00920119/step, 7.92708 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46898500 1962.3183 10397.2905 6874.4364 82.0709 -81515.3839 584.3368 0.0000 0.0000 24207.1127 -37407.8182 307.6271 -61614.9309 -37238.8160 308.4129 -301.9867 -282.1850 348660.0553 -1.6711 -1.8255 LDB: ============= START OF LOAD BALANCING ============== 76147.3 LDB: ============== END OF LOAD BALANCING =============== 76147.3 LDB: =============== DONE WITH MIGRATION ================ 76147.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76147.7 LDB: Largest compute 392 load 0.042272 is 12.8% of average load 0.330211 LDB: Average compute 0.011300 is 3.4% of average load 0.330211 LDB: TIME 76147.7 LOAD: AVG 0.330211 MAX 0.35726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76147.7 LOAD: AVG 0.330211 MAX 0.35726 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76147.7 LOAD: AVG 0.330211 MAX 0.348105 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76147.7 LDB: =============== DONE WITH MIGRATION ================ 76147.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46899000 362.583 202.635 179.655 202.635 609.813 204.359 179.655 204.359 219.204 GPRESSURE: 46899000 373.129 196.178 145.464 186.511 473.144 128.594 109.473 1.94546 415.526 PRESSAVG: 46899000 21.9244 -16.8428 14.1977 -16.8428 -33.0119 -10.4505 14.1977 -10.4505 11.437 GPRESSAVG: 46899000 20.7805 -18.1946 14.6711 -17.2822 -33.2039 -8.99876 17.4243 -11.7803 10.6022 TIMING: 46899000 CPU: 76149.5, 0.00921713/step Wall: 76149.5, 0.00921713/step, 7.93954 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46899000 1841.2396 10361.3156 6916.1903 100.9247 -81641.4538 615.0112 0.0000 0.0000 24410.5482 -37396.2243 310.2124 -61806.7724 -37225.2259 307.7903 397.2000 420.5998 347492.4012 0.1165 -0.6071 PRESSURE: 46899500 261.638 -121.795 -42.3983 -121.795 -1.07657 -169.771 -42.3983 -169.771 -41.7308 GPRESSURE: 46899500 344.081 -19.7484 -86.0668 -225.747 72.1037 -173.578 37.8333 -342.184 -74.0108 PRESSAVG: 46899500 -2.39924 7.4361 -18.2807 7.4361 29.9531 12.5251 -18.2807 12.5251 13.1178 GPRESSAVG: 46899500 -4.95629 8.05558 -18.782 7.42586 31.0695 12.1833 -17.0576 14.0859 13.3062 TIMING: 46899500 CPU: 76154.1, 0.00922723/step Wall: 76154.1, 0.00922723/step, 7.94695 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46899500 1916.0441 10522.1725 6858.0032 85.9449 -81505.4795 725.1618 0.0000 0.0000 24644.1880 -36753.9651 313.1815 -61398.1531 -36582.2695 310.0886 72.9434 114.0580 350522.0646 13.5572 13.1398 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 100.24 91.6512 175.006 91.6512 115.088 -306.594 175.006 -306.594 -0.337184 GPRESSURE: 46900000 114.732 57.7386 312.705 -65.1829 90.1467 -390.181 -58.0086 -198.147 22.7867 PRESSAVG: 46900000 38.2057 -87.0345 13.6702 -87.0345 -45.5032 -23.7782 13.6702 -23.7782 -9.13755 GPRESSAVG: 46900000 38.5962 -84.8483 15.0792 -88.7309 -45.9114 -25.6608 13.6132 -23.1554 -9.16046 TIMING: 46900000 CPU: 76158.7, 0.00930565/step Wall: 76158.7, 0.00930564/step, 8.01319 hours remaining, 3926.589844 MB of memory 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 1889.8878 10556.5104 6930.1473 82.9614 -81281.5347 577.7246 0.0000 0.0000 24355.0823 -36889.2209 309.5076 -61244.3031 -36718.1742 310.7384 71.6638 75.8885 350199.2909 -5.4784 -5.4919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46900000 LDB: ============= START OF LOAD BALANCING ============== 76162.1 LDB: ============== END OF LOAD BALANCING =============== 76162.1 LDB: =============== DONE WITH MIGRATION ================ 76162.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76162.5 LDB: Largest compute 3084 load 0.043343 is 13.2% of average load 0.328969 LDB: Average compute 0.011214 is 3.4% of average load 0.328969 LDB: TIME 76162.5 LOAD: AVG 0.328969 MAX 0.352482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76162.5 LOAD: AVG 0.328969 MAX 0.352482 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76162.5 LOAD: AVG 0.328969 MAX 0.346472 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76162.5 LDB: =============== DONE WITH MIGRATION ================ 76162.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46900500 18.3073 373.837 85.8792 373.837 -758.009 -80.6125 85.8792 -80.6125 -85.4819 GPRESSURE: 46900500 -45.0075 201.55 187.536 445.168 -710.871 23.47 25.8488 -31.8227 5.43876 PRESSAVG: 46900500 13.1749 -89.1921 22.9647 -89.1921 -30.5825 -0.350707 22.9647 -0.350707 9.46642 GPRESSAVG: 46900500 13.8191 -88.8937 20.9763 -89.9517 -29.2139 0.0301123 21.985 -0.919348 8.80804 TIMING: 46900500 CPU: 76163.4, 0.00927013/step Wall: 76163.4, 0.00927014/step, 7.98133 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46900500 1939.3658 10449.7207 6880.6556 87.2207 -81306.2096 508.5323 0.0000 0.0000 24242.4412 -37198.2733 308.0761 -61440.7146 -37020.2470 310.9718 -275.0612 -250.1467 350395.1745 -2.6471 -2.1956 PRESSURE: 46901000 -17.004 -148.358 332.562 -148.358 0.15915 308.216 332.562 308.216 -348.112 GPRESSURE: 46901000 -12.4797 -196.233 349.491 -194.772 -13.6346 332.096 312.796 195.846 -301.655 PRESSAVG: 46901000 42.3531 9.53685 -24.1716 9.53685 -24.867 19.4352 -24.1716 19.4352 -28.528 GPRESSAVG: 46901000 42.0236 7.82316 -22.871 9.3691 -27.0852 19.4932 -23.5913 19.9767 -27.8879 TIMING: 46901000 CPU: 76168, 0.00925334/step Wall: 76168, 0.00925334/step, 7.96559 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46901000 1916.8632 10497.0993 6923.1842 89.8879 -81617.1453 599.3672 0.0000 0.0000 24309.3981 -37281.3454 308.9270 -61590.7435 -37108.0109 309.8710 -121.6523 -109.2565 350211.1974 -3.6806 -4.3165 PRESSURE: 46901500 277.836 483.13 107.601 483.13 -665.922 128.329 107.601 128.329 -79.8492 GPRESSURE: 46901500 137.182 324.765 212.307 198.587 -495.681 38.7953 181.079 204.809 -95.8353 PRESSAVG: 46901500 20.5162 10.6355 -4.39859 10.6355 -31.0418 1.56826 -4.39859 1.56826 -8.00124 GPRESSAVG: 46901500 19.6911 10.7327 -3.82611 9.69706 -29.6067 2.75552 -4.63294 2.96304 -6.58416 TIMING: 46901500 CPU: 76172.6, 0.00927409/step Wall: 76172.6, 0.00927409/step, 7.98216 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46901500 1905.9150 10524.1544 6910.4441 83.9816 -81626.3169 628.5718 0.0000 0.0000 24473.0315 -37100.2185 311.0065 -61573.2500 -36923.0186 310.5758 -155.9784 -151.4446 349523.6025 -6.1756 -5.4999 LDB: ============= START OF LOAD BALANCING ============== 76177 LDB: ============== END OF LOAD BALANCING =============== 76177 LDB: =============== DONE WITH MIGRATION ================ 76177 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76177.3 LDB: Largest compute 590 load 0.041731 is 12.7% of average load 0.327802 LDB: Average compute 0.011207 is 3.4% of average load 0.327802 LDB: TIME 76177.3 LOAD: AVG 0.327802 MAX 0.355796 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76177.3 LOAD: AVG 0.327802 MAX 0.355796 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76177.3 LOAD: AVG 0.327802 MAX 0.345426 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76177.3 LDB: =============== DONE WITH MIGRATION ================ 76177.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46902000 -301.164 80.423 250.997 80.423 -342.527 114.563 250.997 114.563 -89.6461 GPRESSURE: 46902000 -372.11 -175.338 254.068 59.77 -233.845 3.85499 198.276 224.724 -24.5327 PRESSAVG: 46902000 -34.3813 33.7481 68.681 33.7481 -10.7638 -70.4057 68.681 -70.4057 -4.30583 GPRESSAVG: 46902000 -34.7974 32.3175 67.7515 34.5197 -10.8723 -69.2397 69.8491 -71.0594 -4.84722 TIMING: 46902000 CPU: 76177.3, 0.00926945/step Wall: 76177.3, 0.00926945/step, 7.97688 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46902000 1912.8203 10577.8817 6936.1376 103.0938 -81506.9999 642.6325 0.0000 0.0000 24234.4197 -37100.0143 307.9742 -61334.4341 -36926.2125 309.8326 -244.4456 -210.1625 349835.9878 -16.4836 -16.8390 PRESSURE: 46902500 -532.832 145.656 386.979 145.656 -489.594 305.644 386.979 305.644 -163.606 GPRESSURE: 46902500 -554.324 104.856 266.068 138.735 -366.7 168.673 393.778 491.828 -239.962 PRESSAVG: 46902500 17.8415 57.6099 -2.26414 57.6099 34.0567 -39.5113 -2.26414 -39.5113 -12.4762 GPRESSAVG: 46902500 17.6303 60.5878 -2.35864 56.0481 31.9522 -39.2152 -2.22893 -36.7946 -12.6832 TIMING: 46902500 CPU: 76181.9, 0.00920466/step Wall: 76181.9, 0.00920466/step, 7.91984 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46902500 1892.3751 10470.6070 6899.6011 89.0641 -81174.4294 532.9733 0.0000 0.0000 24253.4924 -37036.3164 308.2165 -61289.8089 -36850.9968 311.2935 -395.3440 -386.9952 351343.6936 13.1407 12.2998 PRESSURE: 46903000 -197.787 -173.493 -258.851 -173.493 74.4103 128.835 -258.851 128.835 -2.34071 GPRESSURE: 46903000 -172.39 -123.929 -199.761 -151.067 -2.11997 216.104 -153.837 4.36784 83.8709 PRESSAVG: 46903000 12.5908 -13.1793 6.7715 -13.1793 75.0033 31.8129 6.7715 31.8129 -9.57056 GPRESSAVG: 46903000 11.0032 -12.435 6.61366 -13.5734 73.4645 34.0376 5.56411 29.4498 -10.1505 TIMING: 46903000 CPU: 76186.5, 0.00925439/step Wall: 76186.5, 0.00925439/step, 7.96135 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46903000 1901.8903 10451.6718 6882.9488 86.4771 -81439.4079 738.3759 0.0000 0.0000 24489.5793 -36888.4647 311.2168 -61378.0440 -36702.8988 310.5721 -41.9058 -30.2130 349947.6770 26.0078 24.7724 LDB: ============= START OF LOAD BALANCING ============== 76191.8 LDB: ============== END OF LOAD BALANCING =============== 76191.8 LDB: =============== DONE WITH MIGRATION ================ 76191.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76192.1 LDB: Largest compute 798 load 0.042266 is 12.9% of average load 0.327685 LDB: Average compute 0.011199 is 3.4% of average load 0.327685 LDB: TIME 76192.1 LOAD: AVG 0.327685 MAX 0.356225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76192.1 LOAD: AVG 0.327685 MAX 0.356225 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76192.1 LOAD: AVG 0.327685 MAX 0.345435 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76192.1 LDB: =============== DONE WITH MIGRATION ================ 76192.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46903500 457.939 142.3 342.217 142.3 397.999 284.625 342.217 284.625 610.325 GPRESSURE: 46903500 504.137 15.6389 398.685 104.128 571.529 302.275 76.3379 341.003 561.9 PRESSAVG: 46903500 -18.3485 -2.27713 2.26702 -2.27713 20.3942 17.5051 2.26702 17.5051 -0.393635 GPRESSAVG: 46903500 -18.3341 -3.92201 2.01283 -3.06697 20.938 18.7346 1.9205 16.5719 -1.08254 TIMING: 46903500 CPU: 76191.2, 0.00932938/step Wall: 76191.2, 0.00932938/step, 8.02456 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46903500 1932.5152 10351.9914 6892.1351 89.1364 -81413.8015 754.2648 0.0000 0.0000 24417.6421 -36976.1165 310.3026 -61393.7586 -36792.1609 310.3867 488.7541 545.8555 348943.5207 0.5507 0.5071 PRESSURE: 46904000 482.835 -22.0425 63.7722 -22.0425 35.8806 -5.63809 63.7722 -5.63809 -237.579 GPRESSURE: 46904000 549.089 -206.259 7.97597 91.9275 235.672 -55.7154 237.376 -128.668 -356.537 PRESSAVG: 46904000 32.3783 -28.2898 18.8233 -28.2898 -44.755 -30.8144 18.8233 -30.8144 -29.2078 GPRESSAVG: 46904000 33.6007 -28.7314 18.9715 -29.6977 -43.7179 -30.8819 16.2438 -30.3244 -31.0486 TIMING: 46904000 CPU: 76195.8, 0.00928238/step Wall: 76195.8, 0.00928238/step, 7.98284 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46904000 1932.1623 10507.6438 6844.2489 89.8033 -81716.5500 784.2852 0.0000 0.0000 24393.0830 -37165.3235 309.9905 -61558.4066 -36992.3011 310.1255 93.7120 142.7415 349795.1923 -13.8615 -13.7219 PRESSURE: 46904500 182.513 -195.705 -355.696 -195.705 553.783 242.158 -355.696 242.158 584.285 GPRESSURE: 46904500 194.728 -51.5645 -490.12 -186.963 638.034 73.2289 -274.105 189.394 544.589 PRESSAVG: 46904500 -0.554118 -23.527 19.8945 -23.527 13.0169 16.7931 19.8945 16.7931 -11.8755 GPRESSAVG: 46904500 -1.62188 -23.0728 19.8833 -22.3717 12.805 17.8251 20.231 17.7088 -9.33441 TIMING: 46904500 CPU: 76200.5, 0.00929026/step Wall: 76200.5, 0.00929026/step, 7.98834 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46904500 1908.6161 10490.2371 6934.6670 94.0638 -82163.8892 1017.0353 0.0000 0.0000 24532.9993 -37186.2707 311.7685 -61719.2700 -37011.7383 310.4025 440.1938 459.1173 349407.9951 0.1958 0.6162 LDB: ============= START OF LOAD BALANCING ============== 76206.6 LDB: ============== END OF LOAD BALANCING =============== 76206.6 LDB: =============== DONE WITH MIGRATION ================ 76206.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76207 LDB: Largest compute 3083 load 0.041072 is 12.5% of average load 0.328619 LDB: Average compute 0.011215 is 3.4% of average load 0.328619 LDB: TIME 76207 LOAD: AVG 0.328619 MAX 0.359477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76207 LOAD: AVG 0.328619 MAX 0.359477 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76207 LOAD: AVG 0.328619 MAX 0.346432 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76207 LDB: =============== DONE WITH MIGRATION ================ 76207 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46905000 WRITING COORDINATES TO RESTART FILE AT STEP 46905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46905000 -262.235 -320.111 154.648 -320.111 -376.547 -5.27292 154.648 -5.27292 -41.4784 GPRESSURE: 46905000 -232.827 -136.06 209.217 -203.416 -378.105 -130.057 139.866 -55.1041 -28.9541 PRESSAVG: 46905000 25.1366 -48.1196 -3.42999 -48.1196 33.7535 -5.9575 -3.42999 -5.9575 0.717225 GPRESSAVG: 46905000 26.084 -46.9347 -3.21337 -48.1728 30.6701 -6.52245 -4.75352 -7.21435 0.415864 TIMING: 46905000 CPU: 76205.1, 0.00935792/step Wall: 76205.1, 0.00935792/step, 8.04521 hours remaining, 3926.589844 MB of memory 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 1896.2513 10413.7973 6859.1849 82.0582 -81520.9289 667.5877 0.0000 0.0000 24337.2821 -37264.7675 309.2813 -61602.0495 -37083.4645 309.6556 -226.7536 -213.2954 350131.2466 19.8691 19.0567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46905000 PRESSURE: 46905500 233.869 -10.9297 699.678 -10.9297 -75.2579 -347.372 699.678 -347.372 -118.926 GPRESSURE: 46905500 270.554 108.909 609.469 147.827 0.415079 -391.983 769.579 -214.668 -150.239 PRESSAVG: 46905500 83.2243 -50.3936 30.1404 -50.3936 -25.6074 -55.585 30.1404 -55.585 1.97905 GPRESSAVG: 46905500 83.1579 -50.5901 33.906 -50.6825 -24.8996 -54.5565 30.8573 -55.4463 1.8822 TIMING: 46905500 CPU: 76209.8, 0.00923408/step Wall: 76209.8, 0.00923408/step, 7.93746 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46905500 1875.3008 10393.4383 6892.6633 92.7331 -81255.7065 534.6945 0.0000 0.0000 24389.2889 -37077.5877 309.9423 -61466.8766 -36892.6438 310.3180 13.2284 40.2432 349311.5333 19.8653 20.0468 PRESSURE: 46906000 -701.979 -49.7879 35.2377 -49.7879 184.185 -22.9339 35.2377 -22.9339 76.6973 GPRESSURE: 46906000 -643.08 41.5853 180.212 -56.0774 237.382 -130.73 -64.0716 -244.979 131.736 PRESSAVG: 46906000 -12.1655 -43.2094 0.198584 -43.2094 17.2106 15.2979 0.198584 15.2979 -12.3558 GPRESSAVG: 46906000 -11.3931 -40.5966 -1.71522 -42.7339 17.9079 16.0699 1.54996 16.105 -11.9551 TIMING: 46906000 CPU: 76214.4, 0.00922339/step Wall: 76214.4, 0.00922339/step, 7.92699 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46906000 1874.0690 10536.2122 6915.0876 88.6607 -81236.0933 505.3495 0.0000 0.0000 24393.4067 -36923.3076 309.9946 -61316.7143 -36748.6727 311.6234 -147.0320 -91.3208 350102.0451 -2.4369 -1.8134 PRESSURE: 46906500 87.1445 202.554 -15.7531 202.554 88.739 244.633 -15.7531 244.633 -69.6808 GPRESSURE: 46906500 211.833 399.292 -26.8438 49.3135 30.5635 250.716 2.73424 54.3523 -82.7593 PRESSAVG: 46906500 26.4529 38.5823 64.8634 38.5823 -8.59446 15.3427 64.8634 15.3427 7.49295 GPRESSAVG: 46906500 26.3667 38.7284 63.7991 38.3728 -9.20765 16.3032 64.8383 14.7537 6.31389 TIMING: 46906500 CPU: 76219, 0.00926304/step Wall: 76219, 0.00926304/step, 7.95978 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46906500 1940.3732 10463.0751 6909.0911 86.4521 -81127.9051 504.7958 0.0000 0.0000 24543.0637 -36681.0542 311.8964 -61224.1179 -36498.0259 311.6964 35.4009 53.2125 349930.2409 8.4505 7.8243 LDB: ============= START OF LOAD BALANCING ============== 76221.5 LDB: ============== END OF LOAD BALANCING =============== 76221.5 LDB: =============== DONE WITH MIGRATION ================ 76221.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76221.8 LDB: Largest compute 3084 load 0.044956 is 13.7% of average load 0.328723 LDB: Average compute 0.011206 is 3.4% of average load 0.328723 LDB: TIME 76221.8 LOAD: AVG 0.328723 MAX 0.3564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76221.8 LOAD: AVG 0.328723 MAX 0.3564 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76221.8 LOAD: AVG 0.328723 MAX 0.345838 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76221.8 LDB: =============== DONE WITH MIGRATION ================ 76221.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46907000 -483.141 293.451 -49.7198 293.451 -349.84 -694.634 -49.7198 -694.634 187.218 GPRESSURE: 46907000 -358.583 253.223 -23.2636 210.13 -337.87 -590.335 92.3598 -487.605 62.6818 PRESSAVG: 46907000 -33.158 0.479785 -10.8392 0.479785 -2.56567 -45.841 -10.8392 -45.841 -17.1374 GPRESSAVG: 46907000 -33.5293 -0.0063204 -10.2612 0.673795 -2.20617 -45.7708 -9.03805 -45.6848 -16.3617 TIMING: 46907000 CPU: 76223.6, 0.00927319/step Wall: 76223.6, 0.00927319/step, 7.96721 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46907000 1920.1844 10406.4153 6948.6573 86.8489 -81260.4660 601.4537 0.0000 0.0000 24413.0591 -36883.8473 310.2443 -61296.9064 -36703.1282 310.1613 -215.2547 -211.2571 350367.9849 -17.6203 -17.3657 PRESSURE: 46907500 581.703 76.7837 55.1073 76.7837 -69.5428 -431.474 55.1073 -431.474 357.222 GPRESSURE: 46907500 585.39 -50.3417 195.88 -3.79024 -19.6283 -458.35 37.6435 -326.602 344.902 PRESSAVG: 46907500 11.1335 -74.7353 14.3671 -74.7353 -43.162 -37.2771 14.3671 -37.2771 0.322001 GPRESSAVG: 46907500 8.49468 -75.7499 15.2475 -75.3474 -43.979 -36.8838 14.201 -38.0358 -0.313917 TIMING: 46907500 CPU: 76228.3, 0.00923544/step Wall: 76228.3, 0.00923544/step, 7.9335 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46907500 1918.0462 10494.7776 6877.5501 104.1536 -81479.4933 930.9783 0.0000 0.0000 24278.5404 -36875.4472 308.5349 -61153.9876 -36705.4245 310.4765 289.7941 303.5546 351309.0389 -10.5688 -11.9328 PRESSURE: 46908000 -67.8709 -273.164 294.589 -273.164 -533.536 177.255 294.589 177.255 520.061 GPRESSURE: 46908000 -25.481 -126.933 235.335 -268.322 -397.384 121.297 225.301 368.718 449.324 PRESSAVG: 46908000 8.58848 -41.0989 -3.33524 -41.0989 37.9096 -66.1928 -3.33524 -66.1928 -12.8089 GPRESSAVG: 46908000 8.92604 -38.936 -4.06339 -41.2475 36.703 -67.6239 -5.37034 -64.8144 -11.6763 TIMING: 46908000 CPU: 76232.9, 0.00923133/step Wall: 76232.9, 0.00923133/step, 7.92869 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46908000 1918.2992 10616.6606 6959.1874 96.2575 -81370.6309 573.1639 0.0000 0.0000 24510.0531 -36697.0091 311.4769 -61207.0623 -36514.4749 310.9836 -27.1152 8.8194 349944.3372 11.2297 11.3176 LDB: ============= START OF LOAD BALANCING ============== 76236.3 LDB: ============== END OF LOAD BALANCING =============== 76236.3 LDB: =============== DONE WITH MIGRATION ================ 76236.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76236.6 LDB: Largest compute 238 load 0.041246 is 12.5% of average load 0.329447 LDB: Average compute 0.011234 is 3.4% of average load 0.329447 LDB: TIME 76236.6 LOAD: AVG 0.329447 MAX 0.353123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76236.6 LOAD: AVG 0.329447 MAX 0.353123 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76236.6 LOAD: AVG 0.329447 MAX 0.347303 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76236.6 LDB: =============== DONE WITH MIGRATION ================ 76236.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46908500 459.715 11.9619 -108.41 11.9619 487.1 -60.3054 -108.41 -60.3054 526.45 GPRESSURE: 46908500 272.607 -102.943 -206.479 57.172 516.801 -42.7724 -49.3427 -112.975 605.394 PRESSAVG: 46908500 11.4454 -18.6342 -19.0697 -18.6342 28.7134 -19.7751 -19.0697 -19.7751 10.5326 GPRESSAVG: 46908500 10.5697 -20.0762 -19.0415 -17.9241 27.4674 -18.306 -18.4619 -19.1353 10.5468 TIMING: 46908500 CPU: 76237.5, 0.00934396/step Wall: 76237.5, 0.00934396/step, 8.02412 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46908500 1911.2553 10455.2895 6913.6333 93.8684 -81566.4737 839.6019 0.0000 0.0000 24431.9503 -36920.8750 310.4844 -61352.8253 -36747.6532 312.0693 491.0883 464.9339 347727.4982 16.8971 16.1946 PRESSURE: 46909000 168.235 -307.054 -155.188 -307.054 531.243 40.1766 -155.188 40.1766 347.394 GPRESSURE: 46909000 84.494 -313.763 -214.923 -127.973 679.883 -45.6096 102.356 205.155 328.678 PRESSAVG: 46909000 -48.0813 -79.9126 43.7524 -79.9126 10.8747 1.1795 43.7524 1.1795 9.82756 GPRESSAVG: 46909000 -49.5443 -79.6885 43.2206 -80.7083 10.8741 0.63038 41.9185 1.96606 10.2594 TIMING: 46909000 CPU: 76242.1, 0.00921932/step Wall: 76242.1, 0.00921932/step, 7.91581 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46909000 1881.2713 10456.1102 6905.4731 84.6450 -81798.0049 751.4583 0.0000 0.0000 24498.0001 -37221.0470 311.3238 -61719.0471 -37048.4511 310.2873 348.9573 364.3516 349614.4182 -9.1263 -9.4703 PRESSURE: 46909500 794.859 161.484 -336.915 161.484 255.511 -74.1627 -336.915 -74.1627 347.339 GPRESSURE: 46909500 763.6 59.3152 -267.003 361.876 378.27 -56.3546 -240.651 -50.3074 303.433 PRESSAVG: 46909500 -5.67636 -29.1865 32.606 -29.1865 17.0344 -41.1761 32.606 -41.1761 -6.26908 GPRESSAVG: 46909500 -5.12851 -27.9502 33.0211 -27.5179 16.1152 -40.5357 31.3571 -42.2411 -6.31325 TIMING: 46909500 CPU: 76246.8, 0.00922815/step Wall: 76246.8, 0.00922815/step, 7.92211 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46909500 1911.1436 10418.3412 6913.4149 82.8835 -81829.6881 838.9464 0.0000 0.0000 24231.5782 -37433.3803 307.9380 -61664.9585 -37261.5204 309.4744 465.9032 481.7677 349389.2226 1.6963 1.5578 LDB: ============= START OF LOAD BALANCING ============== 76251.1 LDB: ============== END OF LOAD BALANCING =============== 76251.1 LDB: =============== DONE WITH MIGRATION ================ 76251.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76251.4 LDB: Largest compute 458 load 0.043610 is 13.2% of average load 0.329427 LDB: Average compute 0.011225 is 3.4% of average load 0.329427 LDB: TIME 76251.4 LOAD: AVG 0.329427 MAX 0.357985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76251.4 LOAD: AVG 0.329427 MAX 0.357985 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76251.4 LOAD: AVG 0.329427 MAX 0.347246 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76251.4 LDB: =============== DONE WITH MIGRATION ================ 76251.4 Info: useSync: 1 useProxySync: 0 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 -395.41 307.365 17.4387 307.365 -89.4887 -398.002 17.4387 -398.002 104.996 GPRESSURE: 46910000 -364.162 219.204 130.943 175.602 15.9934 -479.007 118.396 -272.285 27.8703 PRESSAVG: 46910000 -30.2609 16.5338 29.4583 16.5338 -7.29817 9.73558 29.4583 9.73558 15.0051 GPRESSAVG: 46910000 -30.9017 16.5792 29.5188 17.1295 -8.17108 7.93684 29.5181 12.2747 13.5036 TIMING: 46910000 CPU: 76251.4, 0.00927914/step Wall: 76251.4, 0.00927914/step, 7.9646 hours remaining, 3926.589844 MB of memory 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 1868.0355 10321.3680 6814.0115 77.5171 -81302.6781 477.3183 0.0000 0.0000 24331.3670 -37413.0605 309.2062 -61744.4275 -37227.8522 308.0477 -126.6343 -106.7661 350217.6317 -7.5180 -8.5231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46910000 PRESSURE: 46910500 -5.18323 117.449 -88.8332 117.449 -350.622 -14.7853 -88.8332 -14.7853 365.893 GPRESSURE: 46910500 -26.8569 -107.897 -24.5416 88.0104 -302.064 -141.251 15.6323 163.504 397.342 PRESSAVG: 46910500 -3.95739 5.80931 9.06947 5.80931 -33.0807 -21.5573 9.06947 -21.5573 -22.3655 GPRESSAVG: 46910500 -4.1814 5.89441 8.16296 8.10975 -31.7799 -20.5421 8.34055 -20.2636 -23.2808 TIMING: 46910500 CPU: 76256, 0.00925723/step Wall: 76256, 0.00925723/step, 7.9445 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46910500 1903.2805 10468.2199 6881.5128 84.5804 -81455.8309 660.5643 0.0000 0.0000 24309.7115 -37147.9616 308.9310 -61457.6731 -36974.7690 309.3789 3.3627 22.8072 350546.4475 -19.8012 -19.7474 PRESSURE: 46911000 -166.936 34.2753 10.1786 34.2753 395.376 -40.9258 10.1786 -40.9258 264.104 GPRESSURE: 46911000 25.1339 48.476 26.4184 11.264 350.823 64.5 -69.2398 -105.998 173.797 PRESSAVG: 46911000 50.3815 -1.18674 -14.3966 -1.18674 -35.9711 -5.4109 -14.3966 -5.4109 7.08174 GPRESSAVG: 46911000 50.2958 0.010025 -13.8624 -2.45507 -38.5619 -5.46261 -15.352 -7.21017 8.48682 TIMING: 46911000 CPU: 76260.7, 0.00926264/step Wall: 76260.7, 0.00926264/step, 7.94786 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46911000 1897.1094 10425.1492 6899.9051 97.9527 -81294.7059 476.6339 0.0000 0.0000 24590.0927 -36907.8628 312.4941 -61497.9554 -36732.2202 310.2838 164.1815 183.2513 348950.7485 7.1640 6.7402 LDB: ============= START OF LOAD BALANCING ============== 76265.9 LDB: ============== END OF LOAD BALANCING =============== 76265.9 LDB: =============== DONE WITH MIGRATION ================ 76265.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76266.3 LDB: Largest compute 3084 load 0.043696 is 13.3% of average load 0.328536 LDB: Average compute 0.011241 is 3.4% of average load 0.328536 LDB: TIME 76266.3 LOAD: AVG 0.328536 MAX 0.352389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76266.3 LOAD: AVG 0.328536 MAX 0.352389 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76266.3 LOAD: AVG 0.328536 MAX 0.346083 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76266.3 LDB: =============== DONE WITH MIGRATION ================ 76266.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46911500 106.798 -55.2783 -495.36 -55.2783 221.78 -43.4406 -495.36 -43.4406 -116.922 GPRESSURE: 46911500 154.43 -32.5428 -245.442 -21.9712 242.752 -87.5932 -565.358 -95.916 -145.837 PRESSAVG: 46911500 -26.9685 31.5299 -15.2159 31.5299 13.5309 -21.8247 -15.2159 -21.8247 -13.5819 GPRESSAVG: 46911500 -28.0278 32.2738 -14.154 32.4568 13.7901 -21.2019 -15.7051 -20.7743 -14.6326 TIMING: 46911500 CPU: 76265.3, 0.00924829/step Wall: 76265.3, 0.0092483/step, 7.93427 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46911500 1967.9121 10474.4709 6919.9855 88.8501 -81623.7734 725.0119 0.0000 0.0000 24275.2109 -37172.3320 308.4925 -61447.5429 -36988.8629 310.4423 70.5521 83.7818 349250.0752 -9.0065 -9.6234 PRESSURE: 46912000 -202.052 -80.1697 -65.5951 -80.1697 -172.993 45.8504 -65.5951 45.8504 -161.864 GPRESSURE: 46912000 -214.022 37.4745 47.8012 -138.81 -20.5644 205.486 -100.941 82.0576 -248.75 PRESSAVG: 46912000 7.55228 -52.7748 -26.9495 -52.7748 -37.7478 -17.4229 -26.9495 -17.4229 3.61195 GPRESSAVG: 46912000 8.04742 -52.7862 -27.4024 -53.1361 -37.1298 -18.9921 -27.7205 -16.1058 3.92942 TIMING: 46912000 CPU: 76269.9, 0.00927879/step Wall: 76269.9, 0.00927879/step, 7.95914 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46912000 1944.6819 10535.4300 6927.4836 96.5711 -81551.6362 736.3742 0.0000 0.0000 24227.3372 -37083.7583 307.8842 -61311.0955 -36909.4352 310.6036 -178.9697 -161.1118 351135.4586 -8.8612 -8.3843 PRESSURE: 46912500 -425.361 -161.692 -6.34991 -161.692 79.3474 198.39 -6.34991 198.39 539.582 GPRESSURE: 46912500 -371.121 -281.841 13.0611 -210.243 47.5753 223.319 3.44241 112.722 615.588 PRESSAVG: 46912500 -29.9174 -7.9431 -7.04347 -7.9431 44.761 -27.18 -7.04347 -27.18 -30.306 GPRESSAVG: 46912500 -28.0421 -7.20067 -4.62357 -6.05799 45.2026 -27.6242 -6.73012 -26.4801 -30.8479 TIMING: 46912500 CPU: 76274.6, 0.00925006/step Wall: 76274.6, 0.00925006/step, 7.93321 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46912500 1935.8757 10600.5696 6882.1829 97.4562 -81205.7364 532.0536 0.0000 0.0000 24497.4632 -36660.1352 311.3170 -61157.5984 -36476.7831 311.7175 64.5229 97.3476 350608.9232 -5.1542 -4.5624 LDB: ============= START OF LOAD BALANCING ============== 76280.7 LDB: ============== END OF LOAD BALANCING =============== 76280.7 LDB: =============== DONE WITH MIGRATION ================ 76280.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76281.1 LDB: Largest compute 798 load 0.043180 is 13.1% of average load 0.329740 LDB: Average compute 0.011244 is 3.4% of average load 0.329740 LDB: TIME 76281.1 LOAD: AVG 0.32974 MAX 0.351992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76281.1 LOAD: AVG 0.32974 MAX 0.351992 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76281.1 LOAD: AVG 0.32974 MAX 0.347644 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76281.1 LDB: =============== DONE WITH MIGRATION ================ 76281.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46913000 159.911 81.4296 -48.9362 81.4296 368.731 -240.991 -48.9362 -240.991 402.676 GPRESSURE: 46913000 277.759 134.598 64.2402 -93.3833 515.267 -266.881 -125.311 -141.865 206.551 PRESSAVG: 46913000 -104.236 -28.4239 -31.6399 -28.4239 57.3168 -23.9998 -31.6399 -23.9998 4.56535 GPRESSAVG: 46913000 -103.919 -27.6772 -32.5502 -28.2234 57.2563 -25.5098 -31.5946 -23.7949 7.33356 TIMING: 46913000 CPU: 76279.2, 0.00935031/step Wall: 76279.2, 0.00935031/step, 8.01789 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46913000 1933.6988 10274.7495 6939.9139 106.3263 -81577.9653 614.0578 0.0000 0.0000 24521.4985 -37187.7204 311.6224 -61709.2189 -36995.9849 310.8304 310.4394 333.1924 349726.0477 -14.1179 -13.1097 PRESSURE: 46913500 365.938 -42.9758 67.9429 -42.9758 -139.228 -80.8665 67.9429 -80.8665 266.721 GPRESSURE: 46913500 310.726 43.4591 114.11 -66.1137 1.61755 -166.834 -38.9068 -96.1557 283.844 PRESSAVG: 46913500 43.2164 -13.1968 -32.9997 -13.1968 -11.9262 -54.3879 -32.9997 -54.3879 5.96264 GPRESSAVG: 46913500 43.4964 -14.1707 -35.0869 -11.0562 -10.0623 -53.9102 -33.0351 -53.8893 6.19516 TIMING: 46913500 CPU: 76283.9, 0.0092981/step Wall: 76283.9, 0.0092981/step, 7.97183 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46913500 1923.5579 10399.7986 6935.4205 89.3202 -81669.1389 622.3323 0.0000 0.0000 24457.0337 -37241.6756 310.8032 -61698.7093 -37063.8985 309.4811 164.4772 198.7289 349216.4480 12.4176 13.2098 PRESSURE: 46914000 452.795 126.033 64.1563 126.033 -37.2754 63.259 64.1563 63.259 12.4692 GPRESSURE: 46914000 416.293 181.225 -5.27254 36.8525 81.3964 103.041 37.9641 70.416 -55.1299 PRESSAVG: 46914000 11.7562 -47.1137 -40.1306 -47.1137 33.0678 9.70899 -40.1306 9.70899 -15.7155 GPRESSAVG: 46914000 11.1904 -46.9888 -40.5081 -46.2646 30.6934 9.18185 -39.8853 10.5871 -16.8226 TIMING: 46914000 CPU: 76288.5, 0.00923834/step Wall: 76288.5, 0.00923834/step, 7.91931 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46914000 1924.8202 10342.2583 6926.2815 97.0015 -81771.9960 788.7236 0.0000 0.0000 24422.0462 -37270.8648 310.3585 -61692.9110 -37085.5691 309.8721 142.6629 147.5197 349790.0521 9.7028 8.3537 PRESSURE: 46914500 -496.891 185.826 -133.162 185.826 -107.945 -320.602 -133.162 -320.602 -523.927 GPRESSURE: 46914500 -312.001 -11.1514 -224.775 127.788 -129.358 -384.817 23.2302 -237.324 -610.674 PRESSAVG: 46914500 -21.0406 -67.9124 -56.3101 -67.9124 -42.1486 -21.1268 -56.3101 -21.1268 10.7479 GPRESSAVG: 46914500 -20.5969 -67.0734 -53.2304 -70.2545 -41.6473 -19.506 -58.5644 -21.6641 10.4325 TIMING: 46914500 CPU: 76293.1, 0.0092013/step Wall: 76293.1, 0.0092013/step, 7.88628 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46914500 1980.0019 10518.1950 6906.9359 97.3891 -81372.4946 516.2466 0.0000 0.0000 24340.2795 -37013.4467 309.3194 -61353.7261 -36838.4497 310.2144 -376.2546 -350.6775 350532.7283 -17.4804 -17.2706 LDB: ============= START OF LOAD BALANCING ============== 76295.6 LDB: ============== END OF LOAD BALANCING =============== 76295.6 LDB: =============== DONE WITH MIGRATION ================ 76295.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76295.9 LDB: Largest compute 798 load 0.045455 is 13.9% of average load 0.327476 LDB: Average compute 0.011184 is 3.4% of average load 0.327476 LDB: TIME 76295.9 LOAD: AVG 0.327476 MAX 0.355466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76295.9 LOAD: AVG 0.327476 MAX 0.355466 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76295.9 LOAD: AVG 0.327476 MAX 0.344769 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76295.9 LDB: =============== DONE WITH MIGRATION ================ 76295.9 Info: useSync: 1 useProxySync: 0 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 -182.931 -165.479 106.933 -165.479 -213.14 160.362 106.933 160.362 690.062 GPRESSURE: 46915000 -190.258 -122.416 100.418 -107.512 -46.4793 264.858 133.533 94.7525 609.203 PRESSAVG: 46915000 -42.3556 -57.6117 -75.1454 -57.6117 -37.6718 27.4739 -75.1454 27.4739 1.16081 GPRESSAVG: 46915000 -43.0194 -57.1159 -76.7272 -56.2491 -38.3131 29.186 -76.0377 26.6981 -0.13517 TIMING: 46915000 CPU: 76297.8, 0.00939086/step Wall: 76297.8, 0.00939086/step, 8.04745 hours remaining, 3926.589844 MB of memory 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 1905.3562 10468.9077 6883.6736 93.8064 -81620.0222 586.8594 0.0000 0.0000 24366.6468 -37314.7721 309.6545 -61681.4189 -37144.7754 310.2485 97.9968 124.1553 349075.7556 -26.2889 -27.1559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46915000 PRESSURE: 46915500 640.594 -57.563 -238.41 -57.563 254.526 290.569 -238.41 290.569 -135.69 GPRESSURE: 46915500 582.157 -75.971 -168.165 -14.5455 273.234 249.996 -324.468 199.622 -90.4031 PRESSAVG: 46915500 49.4026 -25.5553 -14.714 -25.5553 -18.0754 66.5581 -14.714 66.5581 18.9338 GPRESSAVG: 46915500 47.2941 -24.165 -13.2202 -25.7824 -17.4025 64.8393 -15.1047 66.8482 21.3551 TIMING: 46915500 CPU: 76302.5, 0.00936452/step Wall: 76302.5, 0.00936451/step, 8.02357 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46915500 1915.9990 10502.3287 6896.3811 95.9602 -81934.5658 882.9589 0.0000 0.0000 24414.8323 -37226.1055 310.2669 -61640.9378 -37048.0274 309.9695 253.1432 254.9958 348908.4207 16.7537 17.0822 PRESSURE: 46916000 149.305 -96.9329 -60.6437 -96.9329 92.9089 572.544 -60.6437 572.544 85.7859 GPRESSURE: 46916000 77.2767 -219.554 -76.7506 -126.492 104.866 540.32 -46.7297 427.243 195.164 PRESSAVG: 46916000 4.8774 -80.719 -7.35645 -80.719 -4.14497 8.57786 -7.35645 8.57786 12.2376 GPRESSAVG: 46916000 6.4557 -79.4299 -9.34521 -78.2857 -2.20491 8.74131 -6.59691 9.57162 11.5691 TIMING: 46916000 CPU: 76307.1, 0.00931032/step Wall: 76307.1, 0.00931032/step, 7.97584 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46916000 1851.9223 10405.3648 6894.2020 89.5870 -81415.0914 533.4435 0.0000 0.0000 24288.9730 -37351.5989 308.6674 -61640.5719 -37174.2342 309.6899 109.3331 125.7692 350329.3498 4.3233 5.2733 LDB: ============= START OF LOAD BALANCING ============== 76310.5 LDB: ============== END OF LOAD BALANCING =============== 76310.5 LDB: =============== DONE WITH MIGRATION ================ 76310.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76310.9 LDB: Largest compute 3083 load 0.042951 is 13.1% of average load 0.328786 LDB: Average compute 0.011252 is 3.4% of average load 0.328786 LDB: TIME 76310.9 LOAD: AVG 0.328786 MAX 0.356704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76310.9 LOAD: AVG 0.328786 MAX 0.356704 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76310.9 LOAD: AVG 0.328786 MAX 0.346483 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76310.9 LDB: =============== DONE WITH MIGRATION ================ 76310.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46916500 215.641 71.3465 -289.235 71.3465 559.186 -76.8064 -289.235 -76.8064 293.836 GPRESSURE: 46916500 281.639 35.2939 -388.846 -73.4752 530.069 -31.8145 -142.916 -169.378 288.324 PRESSAVG: 46916500 45.9081 -0.360913 -62.4898 -0.360913 -56.9316 -23.2832 -62.4898 -23.2832 -15.2877 GPRESSAVG: 46916500 45.0982 0.0824447 -61.3527 -1.17046 -56.317 -24.1064 -64.2554 -24.4459 -14.9792 TIMING: 46916500 CPU: 76311.8, 0.00933601/step Wall: 76311.8, 0.00933601/step, 7.99656 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46916500 1940.7705 10459.9503 6930.6697 92.6217 -81649.6884 765.7574 0.0000 0.0000 24270.9548 -37188.9642 308.4385 -61459.9190 -37017.7480 309.2108 356.2207 366.6776 348827.3489 -8.7704 -8.7327 PRESSURE: 46917000 113.498 -59.1051 -339.06 -59.1051 -376.882 -352.557 -339.06 -352.557 -318.125 GPRESSURE: 46917000 112.548 -25.4675 -291.705 -181.218 -198.641 -273.052 -116.668 -294.608 -340.931 PRESSAVG: 46917000 33.4333 -70.9961 -18.2673 -70.9961 -55.1682 26.5751 -18.2673 26.5751 -0.583583 GPRESSAVG: 46917000 33.3551 -70.0436 -17.1027 -72.1665 -55.742 26.6711 -15.8094 27.0382 1.55763 TIMING: 46917000 CPU: 76316.4, 0.00927625/step Wall: 76316.4, 0.00927625/step, 7.94408 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46917000 1918.4396 10376.3910 6887.4700 98.8584 -81315.2099 529.4397 0.0000 0.0000 24273.6585 -37230.9528 308.4728 -61504.6113 -37051.6262 309.6969 -193.8362 -142.3413 350323.4267 -7.4395 -6.9431 PRESSURE: 46917500 50.3095 60.5157 131.176 60.5157 508.388 512.156 131.176 512.156 -35.5821 GPRESSURE: 46917500 204.816 -84.513 168.867 -45.5775 491.996 576.37 96.3125 532.559 -68.3848 PRESSAVG: 46917500 27.8804 -62.1638 21.2103 -62.1638 -49.7292 -22.3852 21.2103 -22.3852 -13.0929 GPRESSAVG: 46917500 29.4791 -63.9109 20.9767 -61.102 -49.7168 -23.4673 20.4693 -22.8933 -13.2442 TIMING: 46917500 CPU: 76321, 0.00918739/step Wall: 76321, 0.00918739/step, 7.8667 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46917500 1918.3242 10379.8306 6919.3705 89.3466 -81457.5331 625.0807 0.0000 0.0000 24237.4257 -37288.1547 308.0124 -61525.5804 -37111.2938 309.7081 174.3719 209.4759 350993.6066 -11.6473 -11.1606 LDB: ============= START OF LOAD BALANCING ============== 76325.3 LDB: ============== END OF LOAD BALANCING =============== 76325.3 LDB: =============== DONE WITH MIGRATION ================ 76325.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76325.7 LDB: Largest compute 590 load 0.042705 is 13.0% of average load 0.329560 LDB: Average compute 0.011244 is 3.4% of average load 0.329560 LDB: TIME 76325.7 LOAD: AVG 0.32956 MAX 0.355212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76325.7 LOAD: AVG 0.32956 MAX 0.355212 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76325.7 LOAD: AVG 0.32956 MAX 0.347281 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76325.7 LDB: =============== DONE WITH MIGRATION ================ 76325.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46918000 -227.722 53.6064 24.5265 53.6064 -254.628 20.1424 24.5265 20.1424 447.935 GPRESSURE: 46918000 -173.859 5.77127 -149.414 150.316 -223.449 -2.69148 40.9802 211.668 469.028 PRESSAVG: 46918000 -21.9752 -20.5375 -28.5517 -20.5375 41.9439 -15.4259 -28.5517 -15.4259 20.9676 GPRESSAVG: 46918000 -21.5633 -19.2094 -28.1485 -20.0799 42.6388 -15.3367 -29.5034 -14.6855 21.3231 TIMING: 46918000 CPU: 76325.7, 0.00928126/step Wall: 76325.7, 0.00928125/step, 7.94578 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46918000 1932.6144 10425.5852 6871.8906 90.3504 -81692.2362 609.7574 0.0000 0.0000 24325.8921 -37436.1461 309.1366 -61762.0383 -37256.2409 310.1961 -11.4714 23.9067 348636.0902 13.6454 14.1329 PRESSURE: 46918500 -718.9 -134.774 59.9244 -134.774 -205.134 -163.542 59.9244 -163.542 -192.143 GPRESSURE: 46918500 -587.607 -49.5027 218.937 -121.249 -222.082 -233.483 119.528 -23.4227 -197.701 PRESSAVG: 46918500 -12.6769 -23.2387 81.0325 -23.2387 -13.3519 -94.3606 81.0325 -94.3606 -1.0074 GPRESSAVG: 46918500 -11.0803 -22.6174 80.9444 -23.5654 -11.951 -94.5179 80.5768 -94.1145 -1.07364 TIMING: 46918500 CPU: 76330.3, 0.009233/step Wall: 76330.3, 0.009233/step, 7.90319 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46918500 1937.5439 10469.7711 6938.9686 103.3297 -81739.9337 587.2690 0.0000 0.0000 24392.3235 -37310.7280 309.9808 -61703.0515 -37128.4007 309.8793 -372.0593 -335.7965 350700.4787 -9.0121 -8.0350 PRESSURE: 46919000 -45.6433 -159.837 -145.679 -159.837 -331.03 95.0821 -145.679 95.0821 -508.98 GPRESSURE: 46919000 -121.598 -109.774 -114.044 14.3221 -253.623 230.635 -181.821 52.7787 -422.671 PRESSAVG: 46919000 43.442 79.3856 20.2043 79.3856 -39.7316 0.608538 20.2043 0.608538 -8.81531 GPRESSAVG: 46919000 44.8107 75.7569 20.7535 79.955 -42.2203 -0.441032 20.2903 2.24211 -6.29702 TIMING: 46919000 CPU: 76334.9, 0.00916533/step Wall: 76334.9, 0.00916533/step, 7.84399 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46919000 1943.7516 10494.8583 6915.4534 89.6887 -81540.3770 680.6907 0.0000 0.0000 24403.5946 -37012.3397 310.1241 -61415.9343 -36837.5799 310.4762 -295.2177 -265.9642 351082.9702 -1.7016 -1.2355 LDB: ============= START OF LOAD BALANCING ============== 76340.1 LDB: ============== END OF LOAD BALANCING =============== 76340.1 LDB: =============== DONE WITH MIGRATION ================ 76340.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76340.5 LDB: Largest compute 502 load 0.043320 is 13.2% of average load 0.328915 LDB: Average compute 0.011256 is 3.4% of average load 0.328915 LDB: TIME 76340.5 LOAD: AVG 0.328915 MAX 0.354613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76340.5 LOAD: AVG 0.328915 MAX 0.354613 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76340.5 LOAD: AVG 0.328915 MAX 0.346781 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76340.5 LDB: =============== DONE WITH MIGRATION ================ 76340.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46919500 -106.306 87.9637 427.972 87.9637 -671.16 147.124 427.972 147.124 202.673 GPRESSURE: 46919500 -145.026 87.4846 303.561 230.953 -506.518 127.392 351.484 255.218 183.909 PRESSAVG: 46919500 18.5503 1.6351 45.6866 1.6351 23.9845 3.23212 45.6866 3.23212 6.16999 GPRESSAVG: 46919500 17.7125 2.05907 45.4789 1.02525 25.8373 1.77087 42.529 3.71252 6.65436 TIMING: 46919500 CPU: 76339.5, 0.00928777/step Wall: 76339.5, 0.00928776/step, 7.94749 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46919500 1917.2498 10434.6301 6842.8496 87.9610 -81349.1331 575.5075 0.0000 0.0000 24481.6546 -37009.2804 311.1161 -61490.9351 -36828.0744 310.6077 -191.5978 -155.8783 350012.8898 16.2350 16.7347 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 130.662 28.018 72.1834 28.018 -12.7783 391.633 72.1834 391.633 430.221 GPRESSURE: 46920000 -66.5089 -177.095 73.7573 -17.0471 218.964 416.396 73.8164 462.562 432.548 PRESSAVG: 46920000 37.4553 -46.0626 -36.644 -46.0626 -44.5332 -22.8824 -36.644 -22.8824 -25.8883 GPRESSAVG: 46920000 35.2922 -45.4119 -36.144 -47.0429 -41.9618 -21.7444 -36.8995 -22.0126 -25.013 TIMING: 46920000 CPU: 76344.2, 0.00928307/step Wall: 76344.2, 0.00928308/step, 7.94219 hours remaining, 3926.589844 MB of memory 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 1870.5067 10576.2030 6923.2791 103.3918 -81433.4810 524.6504 0.0000 0.0000 24405.7280 -37029.7220 310.1512 -61435.4500 -36848.2143 309.4825 182.7018 195.0011 349296.9725 -10.9887 -10.5609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46920000 PRESSURE: 46920500 -81.6023 69.9869 63.3441 69.9869 -398.871 28.6753 63.3441 28.6753 -83.031 GPRESSURE: 46920500 -140.66 -70.7242 -4.11765 144.162 -351.745 -154.29 -19.8655 -160.477 -22.5457 PRESSAVG: 46920500 4.06791 -60.6055 -59.6772 -60.6055 -23.1347 -20.427 -59.6772 -20.427 20.5724 GPRESSAVG: 46920500 3.16534 -62.4436 -59.4288 -62.2205 -23.0017 -21.5569 -61.199 -22.5192 22.2991 TIMING: 46920500 CPU: 76348.8, 0.00932766/step Wall: 76348.8, 0.00932766/step, 7.97904 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46920500 1985.0201 10482.4082 6899.6036 85.5021 -81426.1611 585.9717 0.0000 0.0000 24526.5673 -36861.0880 311.6868 -61387.6554 -36685.9035 310.8974 -187.8348 -171.6500 349633.5886 0.5019 0.8209 LDB: ============= START OF LOAD BALANCING ============== 76355 LDB: ============== END OF LOAD BALANCING =============== 76355 LDB: =============== DONE WITH MIGRATION ================ 76355 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76355.4 LDB: Largest compute 590 load 0.042661 is 13.0% of average load 0.328251 LDB: Average compute 0.011188 is 3.4% of average load 0.328251 LDB: TIME 76355.4 LOAD: AVG 0.328251 MAX 0.352044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76355.4 LOAD: AVG 0.328251 MAX 0.352044 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76355.4 LOAD: AVG 0.328251 MAX 0.346053 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76355.4 LDB: =============== DONE WITH MIGRATION ================ 76355.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46921000 -450.871 -87.384 -190.849 -87.384 -485.747 -61.6579 -190.849 -61.6579 29.3929 GPRESSURE: 46921000 -467.372 -60.5122 -274.193 -340.658 -394.658 -195.218 -146.226 -54.8137 -36.6538 PRESSAVG: 46921000 -10.4304 -16.1451 -39.753 -16.1451 -0.946317 -39.8223 -39.753 -39.8223 -8.47346 GPRESSAVG: 46921000 -9.88507 -15.1956 -40.8729 -14.946 -2.81093 -38.609 -37.2478 -39.5178 -9.48958 TIMING: 46921000 CPU: 76353.5, 0.00931021/step Wall: 76353.5, 0.00931022/step, 7.96282 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46921000 1850.6934 10422.9065 6935.0866 74.9322 -81127.3203 362.8743 0.0000 0.0000 24577.8400 -36902.9872 312.3384 -61480.8272 -36722.8765 311.4330 -302.4084 -299.5612 351603.0089 -6.6167 -7.3952 PRESSURE: 46921500 -158.044 -202.076 12.4344 -202.076 298.699 39.6663 12.4344 39.6663 268.249 GPRESSURE: 46921500 39.4498 -303.341 50.271 -124.989 229.862 13.6968 35.7845 14.7091 200.236 PRESSAVG: 46921500 50.4836 -43.4602 -80.8518 -43.4602 7.69021 20.4977 -80.8518 20.4977 -3.03486 GPRESSAVG: 46921500 53.3973 -42.9329 -79.8949 -45.4509 7.47847 19.2837 -81.054 22.0248 -2.51455 TIMING: 46921500 CPU: 76358.1, 0.00926522/step Wall: 76358.1, 0.00926522/step, 7.92305 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46921500 1966.0729 10359.0132 6860.0467 93.0953 -81610.0010 690.1089 0.0000 0.0000 24620.6196 -37021.0443 312.8820 -61641.6639 -36847.6468 311.6280 136.3013 156.5159 349444.3161 18.3796 19.4538 PRESSURE: 46922000 558.187 -58.4364 87.226 -58.4364 59.2992 -270.02 87.226 -270.02 58.4015 GPRESSURE: 46922000 521.073 -168.709 85.9571 19.3643 -2.90897 -400.816 9.47328 -415.04 135.596 PRESSAVG: 46922000 22.8033 -11.7233 -45.5744 -11.7233 39.3271 -43.2191 -45.5744 -43.2191 6.30652 GPRESSAVG: 46922000 22.2885 -11.8378 -44.294 -10.4713 39.6313 -42.9958 -45.5842 -44.3547 7.30565 TIMING: 46922000 CPU: 76362.7, 0.00924776/step Wall: 76362.7, 0.00924776/step, 7.90683 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46922000 1879.7856 10474.1354 6825.7035 93.4718 -81688.0733 660.8192 0.0000 0.0000 24323.5255 -37430.6323 309.1065 -61754.1578 -37254.7982 310.1725 225.2958 217.9202 349057.7201 22.8123 23.0752 PRESSURE: 46922500 147.042 -140.534 161.343 -140.534 194.131 139.267 161.343 139.267 224.778 GPRESSURE: 46922500 191.776 -118.378 212.642 -130.174 238.079 155.65 149.735 58.6063 215.938 PRESSAVG: 46922500 24.4733 -11.4839 5.94241 -11.4839 -25.904 3.28021 5.94241 3.28021 7.84894 GPRESSAVG: 46922500 23.6191 -8.37193 5.71729 -10.5938 -26.7586 0.653106 4.42912 3.61016 7.67447 TIMING: 46922500 CPU: 76367.4, 0.00928773/step Wall: 76367.4, 0.00928773/step, 7.93972 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46922500 1952.5993 10487.5648 6962.4717 92.3025 -81550.5203 519.1169 0.0000 0.0000 24448.9524 -37087.5128 310.7005 -61536.4652 -36919.1442 309.8674 188.6504 215.2643 348983.1906 2.1394 1.5117 LDB: ============= START OF LOAD BALANCING ============== 76369.8 LDB: ============== END OF LOAD BALANCING =============== 76369.8 LDB: =============== DONE WITH MIGRATION ================ 76369.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76370.2 LDB: Largest compute 454 load 0.042637 is 12.9% of average load 0.330139 LDB: Average compute 0.011276 is 3.4% of average load 0.330139 LDB: TIME 76370.2 LOAD: AVG 0.330139 MAX 0.360261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76370.2 LOAD: AVG 0.330139 MAX 0.360261 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76370.2 LOAD: AVG 0.330139 MAX 0.347692 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76370.2 LDB: =============== DONE WITH MIGRATION ================ 76370.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46923000 11.5516 -302.697 313.401 -302.697 -493.015 285.29 313.401 285.29 -604.46 GPRESSURE: 46923000 -128.326 -335.112 184.53 -222.474 -333.978 349.922 262.352 177.889 -647.261 PRESSAVG: 46923000 -27.2196 -11.5825 -34.8307 -11.5825 47.4916 51.8851 -34.8307 51.8851 13.9677 GPRESSAVG: 46923000 -28.0471 -12.8784 -34.9566 -10.1288 47.6846 53.3352 -33.9714 50.4875 14.686 TIMING: 46923000 CPU: 76372, 0.00925452/step Wall: 76372, 0.00925452/step, 7.91004 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46923000 1914.9974 10717.4520 6913.1532 98.1190 -81394.1400 403.4607 0.0000 0.0000 24333.1469 -37013.8108 309.2288 -61346.9576 -36847.2084 310.7533 -361.9745 -369.8547 351718.6869 11.4132 11.4412 PRESSURE: 46923500 235.932 -271.764 60.1494 -271.764 -215.9 49.5562 60.1494 49.5562 -55.0539 GPRESSURE: 46923500 199.71 -5.53349 41.621 -248.824 -184.337 51.8995 -129.014 -144.724 54.2392 PRESSAVG: 46923500 27.3012 -9.94521 -17.2296 -9.94521 29.4226 73.1253 -17.2296 73.1253 11.6575 GPRESSAVG: 46923500 27.0074 -6.87241 -14.6162 -10.7386 30.2322 74.7652 -17.4612 72.4939 10.8402 TIMING: 46923500 CPU: 76376.6, 0.00925256/step Wall: 76376.6, 0.00925256/step, 7.90708 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46923500 1894.2322 10426.3370 6880.8015 94.1124 -81533.1645 561.9635 0.0000 0.0000 24504.4953 -37171.2226 311.4063 -61675.7179 -36986.6730 311.2831 -11.6741 23.2040 350548.7441 22.7937 22.6933 PRESSURE: 46924000 -31.2796 -39.7296 64.5037 -39.7296 209.52 -151.033 64.5037 -151.033 438.913 GPRESSURE: 46924000 -55.4569 -49.8591 94.9263 55.3494 254.09 -127.014 60.1269 -194.008 393.142 PRESSAVG: 46924000 -46.3805 -29.1389 -16.8275 -29.1389 30.2239 -8.33198 -16.8275 -8.33198 -13.0611 GPRESSAVG: 46924000 -46.5516 -33.7372 -16.8819 -30.3245 28.258 -7.54935 -15.2023 -10.1734 -11.0906 TIMING: 46924000 CPU: 76381.3, 0.00926772/step Wall: 76381.3, 0.00926772/step, 7.91876 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46924000 1956.8580 10497.4140 6884.3889 82.7268 -81619.6068 600.5529 0.0000 0.0000 24442.0209 -37155.6454 310.6124 -61597.6663 -36978.6126 309.3042 205.7178 197.2585 349422.1993 -9.7392 -9.7947 LDB: ============= START OF LOAD BALANCING ============== 76384.6 LDB: ============== END OF LOAD BALANCING =============== 76384.6 LDB: =============== DONE WITH MIGRATION ================ 76384.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76385 LDB: Largest compute 798 load 0.044278 is 13.5% of average load 0.328817 LDB: Average compute 0.011221 is 3.4% of average load 0.328817 LDB: TIME 76385 LOAD: AVG 0.328817 MAX 0.361606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76385 LOAD: AVG 0.328817 MAX 0.361606 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76385 LOAD: AVG 0.328817 MAX 0.346196 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76385 LDB: =============== DONE WITH MIGRATION ================ 76385 Info: useSync: 1 useProxySync: 0 PRESSURE: 46924500 -473.281 137.564 157.894 137.564 600.242 74.4418 157.894 74.4418 -632.434 GPRESSURE: 46924500 -428.976 -43.7868 250.353 277.539 454.427 5.82064 135.108 119.203 -465.442 PRESSAVG: 46924500 49.6522 -14.4691 -18.3864 -14.4691 -10.4397 -17.4149 -18.3864 -17.4149 21.4152 GPRESSAVG: 46924500 48.7417 -18.2906 -19.3016 -14.1105 -8.89869 -20.6967 -19.2256 -16.906 22.056 TIMING: 46924500 CPU: 76385.9, 0.00928023/step Wall: 76385.9, 0.00928022/step, 7.92815 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46924500 1893.4323 10497.2727 6947.0413 90.5551 -81574.8196 752.8413 0.0000 0.0000 24361.0994 -37032.5774 309.5840 -61393.6768 -36859.8802 310.4273 -168.4908 -146.6635 350551.9342 20.2092 20.6330 WRITING COORDINATES TO DCD FILE AT STEP 46925000 WRITING COORDINATES TO RESTART FILE AT STEP 46925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46925000 25.2931 -4.91217 43.5707 -4.91217 124.959 -71.0898 43.5707 -71.0898 -500.951 GPRESSURE: 46925000 32.5381 47.3055 129.076 -45.4642 133.495 -77.7178 55.0188 -116.922 -470.293 PRESSAVG: 46925000 7.48345 -14.646 -14.244 -14.646 -8.14518 -9.33298 -14.244 -9.33298 21.7008 GPRESSAVG: 46925000 6.61953 -12.4444 -14.7578 -13.1201 -6.42478 -9.4539 -16.6743 -8.54549 20.9289 TIMING: 46925000 CPU: 76390.6, 0.00931219/step Wall: 76390.6, 0.0093122/step, 7.95417 hours remaining, 3926.589844 MB of memory 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 1974.1586 10426.8892 6925.8484 95.1929 -81277.3103 427.4794 0.0000 0.0000 24540.7032 -36887.0386 311.8664 -61427.7418 -36704.5251 311.1909 -116.8997 -101.4198 349425.5586 7.0130 7.0412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46925000 PRESSURE: 46925500 -97.1034 -67.2688 73.1717 -67.2688 -99.1076 -120.374 73.1717 -120.374 198.646 GPRESSURE: 46925500 -17.3353 39.0604 63.0738 -155.132 -93.3758 -157.163 247.739 -57.4 214.351 PRESSAVG: 46925500 -47.3832 -24.1046 -60.5326 -24.1046 7.50851 -67.8801 -60.5326 -67.8801 -23.8968 GPRESSAVG: 46925500 -46.7549 -25.915 -60.2636 -24.012 7.42666 -67.2901 -59.934 -68.758 -24.6733 TIMING: 46925500 CPU: 76395.2, 0.00930517/step Wall: 76395.2, 0.00930517/step, 7.94688 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46925500 1935.8498 10521.1742 6880.8211 83.7651 -81193.0594 431.2758 0.0000 0.0000 24442.5000 -36897.6734 310.6185 -61340.1735 -36716.7908 310.9811 0.8116 34.5465 350523.7978 -21.2572 -21.3338 LDB: ============= START OF LOAD BALANCING ============== 76399.5 LDB: ============== END OF LOAD BALANCING =============== 76399.5 LDB: =============== DONE WITH MIGRATION ================ 76399.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76399.9 LDB: Largest compute 3084 load 0.042090 is 12.8% of average load 0.328624 LDB: Average compute 0.011189 is 3.4% of average load 0.328624 LDB: TIME 76399.9 LOAD: AVG 0.328624 MAX 0.351818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76399.9 LOAD: AVG 0.328624 MAX 0.351818 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76399.9 LOAD: AVG 0.328624 MAX 0.346087 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76399.9 LDB: =============== DONE WITH MIGRATION ================ 76399.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46926000 -346.03 11.5167 -318.245 11.5167 107.173 205.657 -318.245 205.657 -100.517 GPRESSURE: 46926000 -189.978 53.6962 -237.248 12.2608 47.8065 149.278 -106.594 241.996 -126.602 PRESSAVG: 46926000 -55.5375 7.09345 -42.6472 7.09345 24.8693 -38.547 -42.6472 -38.547 -3.39695 GPRESSAVG: 46926000 -54.9046 9.16392 -45.2724 6.77943 25.2152 -38.6041 -44.0231 -38.3584 -2.08301 TIMING: 46926000 CPU: 76399.8, 0.00922513/step Wall: 76399.8, 0.00922513/step, 7.87723 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46926000 1826.3203 10315.8656 6937.3102 89.4503 -81580.5688 706.4785 0.0000 0.0000 24217.5105 -37487.6334 307.7593 -61705.1439 -37299.1109 309.8714 -113.1246 -89.5911 351574.7915 -11.3550 -10.5908 PRESSURE: 46926500 -176.51 278.638 79.8198 278.638 323.969 145.755 79.8198 145.755 79.6193 GPRESSURE: 46926500 -209.969 253.558 102.76 347.883 320.66 266.467 274.135 96.0297 165.619 PRESSAVG: 46926500 24.8367 21.5499 -25.003 21.5499 5.33328 1.76457 -25.003 1.76457 36.5061 GPRESSAVG: 46926500 24.4709 21.1297 -22.53 23.0621 7.41444 1.08011 -23.6722 2.68528 33.3872 TIMING: 46926500 CPU: 76404.4, 0.00918968/step Wall: 76404.4, 0.00918968/step, 7.84569 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46926500 1881.1569 10426.3249 6871.7295 91.0524 -81478.2547 604.4719 0.0000 0.0000 24416.5436 -37186.9756 310.2886 -61603.5191 -37011.8284 308.6844 75.6927 92.1036 350439.0729 22.2254 21.7575 PRESSURE: 46927000 202.842 266.227 91.6533 266.227 105.42 259.265 91.6533 259.265 534.553 GPRESSURE: 46927000 253.395 272.625 73.1971 194.139 186.349 167.43 34.424 146.894 520.938 PRESSAVG: 46927000 40.4071 11.2509 -25.4571 11.2509 -20.3755 6.97078 -25.4571 6.97078 12.8169 GPRESSAVG: 46927000 40.5483 13.439 -25.4617 9.81337 -20.1438 8.40968 -23.3582 6.06479 11.501 TIMING: 46927000 CPU: 76409, 0.00921715/step Wall: 76409, 0.00921715/step, 7.86786 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46927000 1909.9384 10444.1995 6882.0996 90.1004 -81305.5133 450.2379 0.0000 0.0000 24516.1968 -37012.7407 311.5550 -61528.9375 -36835.5106 310.1568 280.9383 320.2272 349110.6335 10.9495 10.6352 LDB: ============= START OF LOAD BALANCING ============== 76414.2 LDB: ============== END OF LOAD BALANCING =============== 76414.2 LDB: =============== DONE WITH MIGRATION ================ 76414.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76414.6 LDB: Largest compute 304 load 0.043892 is 13.4% of average load 0.327528 LDB: Average compute 0.011235 is 3.4% of average load 0.327528 LDB: TIME 76414.6 LOAD: AVG 0.327528 MAX 0.362293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76414.6 LOAD: AVG 0.327528 MAX 0.362293 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76414.6 LOAD: AVG 0.327528 MAX 0.344929 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76414.6 LDB: =============== DONE WITH MIGRATION ================ 76414.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46927500 -50.448 296.855 -96.8146 296.855 720.279 -387.423 -96.8146 -387.423 390.833 GPRESSURE: 46927500 214.258 248.603 9.18874 180.641 631.872 -388.839 -232.125 -353.307 267.097 PRESSAVG: 46927500 -62.1651 61.8964 -28.9638 61.8964 54.6326 -34.8857 -28.9638 -34.8857 4.99171 GPRESSAVG: 46927500 -61.4329 61.741 -30.4806 61.8891 55.9885 -34.6373 -27.345 -35.627 5.84292 TIMING: 46927500 CPU: 76413.6, 0.00923265/step Wall: 76413.6, 0.00923265/step, 7.87981 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46927500 1928.9662 10458.6772 6919.9596 103.0620 -81568.0576 732.4172 0.0000 0.0000 24483.9912 -36940.9842 311.1457 -61424.9754 -36758.8170 311.2394 353.5547 371.0760 348415.4550 -0.8469 0.1328 PRESSURE: 46928000 -449.656 -68.1613 123.77 -68.1613 35.219 -203.938 123.77 -203.938 -104.303 GPRESSURE: 46928000 -265.759 7.50232 144.256 -71.8172 -31.9309 -278.497 213.597 -91.9141 -154.649 PRESSAVG: 46928000 -19.009 -66.84 -10.7454 -66.84 21.8101 -56.5611 -10.7454 -56.5611 -6.98566 GPRESSAVG: 46928000 -19.2086 -68.4582 -10.7274 -66.1997 20.7367 -56.9005 -10.5178 -55.568 -6.78049 TIMING: 46928000 CPU: 76418.3, 0.00923092/step Wall: 76418.3, 0.00923092/step, 7.87705 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46928000 1939.3226 10586.9102 6900.6616 100.7354 -81268.2214 600.4178 0.0000 0.0000 24527.8023 -36612.3715 311.7025 -61140.1738 -36441.5920 311.1668 -172.9131 -150.7795 350482.6656 -1.3948 -1.7508 PRESSURE: 46928500 563.476 37.6578 -216.526 37.6578 -331.548 106.73 -216.526 106.73 100.092 GPRESSURE: 46928500 592.266 97.8107 -241.935 -1.37761 -280.922 134.831 -99.6743 -73.8993 121.821 PRESSAVG: 46928500 -11.7636 -16.6694 -75.0749 -16.6694 -15.9834 -15.595 -75.0749 -15.595 19.4737 GPRESSAVG: 46928500 -10.7859 -15.9699 -74.7829 -17.2225 -16.0569 -16.4676 -74.7149 -14.8507 16.9072 TIMING: 46928500 CPU: 76422.9, 0.00926589/step Wall: 76422.9, 0.00926589/step, 7.90561 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46928500 1928.4079 10428.1690 6890.4454 102.2995 -81225.0192 562.8093 0.0000 0.0000 24442.8702 -36870.0179 310.6232 -61312.8881 -36692.5932 311.1234 110.6734 144.3883 350374.9566 -2.7578 -3.3119 LDB: ============= START OF LOAD BALANCING ============== 76429 LDB: ============== END OF LOAD BALANCING =============== 76429.1 LDB: =============== DONE WITH MIGRATION ================ 76429.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76429.4 LDB: Largest compute 1404 load 0.041789 is 12.7% of average load 0.327999 LDB: Average compute 0.011213 is 3.4% of average load 0.327999 LDB: TIME 76429.4 LOAD: AVG 0.327999 MAX 0.35557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76429.4 LOAD: AVG 0.327999 MAX 0.35557 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76429.4 LOAD: AVG 0.327999 MAX 0.345038 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76429.4 LDB: =============== DONE WITH MIGRATION ================ 76429.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46929000 -439.419 464.722 55.6327 464.722 -24.3928 -128.264 55.6327 -128.264 -426.488 GPRESSURE: 46929000 -407.241 174.839 17.3465 321.076 -85.5397 -202.784 122.308 -108.503 -306.06 PRESSAVG: 46929000 -27.1569 -38.7553 45.2981 -38.7553 -5.27445 35.0489 45.2981 35.0489 14.0047 GPRESSAVG: 46929000 -26.1615 -40.2848 45.004 -36.8917 -4.18586 35.3837 43.3371 35.5488 14.0766 TIMING: 46929000 CPU: 76427.5, 0.00928193/step Wall: 76427.5, 0.00928193/step, 7.918 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46929000 1891.0807 10524.9354 6894.8741 95.2841 -81103.6757 393.4887 0.0000 0.0000 24456.2213 -36847.7914 310.7928 -61304.0127 -36676.1668 311.5235 -296.7667 -266.2803 350279.7342 -6.1422 -5.4236 PRESSURE: 46929500 -288.624 56.0366 -45.5991 56.0366 -174.844 -293.816 -45.5991 -293.816 87.0654 GPRESSURE: 46929500 -151.798 -55.8305 -120.847 29.0548 -145.985 -317.003 177.188 -381.799 -13.4469 PRESSAVG: 46929500 33.1987 13.5282 12.7189 13.5282 -22.9558 -21.5136 12.7189 -21.5136 12.531 GPRESSAVG: 46929500 33.4876 13.0705 12.6779 14.8029 -24.1144 -18.6865 11.2373 -24.9045 11.7977 TIMING: 46929500 CPU: 76432.2, 0.00932354/step Wall: 76432.2, 0.00932354/step, 7.9522 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46929500 1935.1290 10392.9175 6913.5906 99.3262 -81333.5910 382.1491 0.0000 0.0000 24424.7360 -37185.7424 310.3927 -61610.4785 -37014.3420 311.2605 -125.4674 -103.7435 348275.1260 7.5913 7.0569 PRESSURE: 46930000 476.315 -69.4167 -151.31 -69.4167 483.399 -27.9149 -151.31 -27.9149 -42.5642 GPRESSURE: 46930000 482.438 5.66664 -334.521 -12.9129 403.271 -238.644 -67.1969 -71.8003 39.7902 PRESSAVG: 46930000 30.5476 -2.01295 25.5911 -2.01295 -83.8068 6.98533 25.5911 6.98533 -17.0807 GPRESSAVG: 46930000 30.6887 -2.11613 26.221 -1.17457 -84.123 5.40323 27.3089 9.16233 -17.8396 TIMING: 46930000 CPU: 76436.8, 0.00929929/step Wall: 76436.8, 0.00929929/step, 7.93023 hours remaining, 3926.589844 MB of memory 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 1882.7450 10489.7245 6845.5792 97.2496 -81786.6108 926.9296 0.0000 0.0000 24598.3104 -36946.0725 312.5985 -61544.3829 -36759.6754 310.3177 305.7165 308.4997 349555.4827 -23.4466 -23.7580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46930000 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: 46930500 -127.527 217.044 -147.763 217.044 -353.071 12.3057 -147.763 12.3057 534.746 GPRESSURE: 46930500 -96.0079 248.486 -45.1589 57.091 -264.205 125.408 -23.6878 79.3151 500.4 PRESSAVG: 46930500 9.34743 6.39894 -12.244 6.39894 48.23 -19.3466 -12.244 -19.3466 20.0202 GPRESSAVG: 46930500 9.87203 5.22377 -13.8901 6.54224 49.2853 -17.5729 -11.2758 -18.2105 18.5792 TIMING: 46930500 CPU: 76441.5, 0.0092917/step Wall: 76441.5, 0.0092917/step, 7.92246 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46930500 1880.6580 10412.3097 6872.0615 90.6721 -81630.5249 734.8015 0.0000 0.0000 24393.8823 -37246.1399 310.0006 -61640.0221 -37067.9938 310.8524 18.0490 46.7293 350361.3862 25.8659 25.9122 LDB: ============= START OF LOAD BALANCING ============== 76443.9 LDB: ============== END OF LOAD BALANCING =============== 76443.9 LDB: =============== DONE WITH MIGRATION ================ 76443.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76444.3 LDB: Largest compute 3084 load 0.042410 is 12.9% of average load 0.328263 LDB: Average compute 0.011230 is 3.4% of average load 0.328263 LDB: TIME 76444.3 LOAD: AVG 0.328263 MAX 0.352142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76444.3 LOAD: AVG 0.328263 MAX 0.352142 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76444.3 LOAD: AVG 0.328263 MAX 0.345822 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76444.3 LDB: =============== DONE WITH MIGRATION ================ 76444.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46931000 347.748 131.612 29.0436 131.612 -92.0388 -153.267 29.0436 -153.267 -171.297 GPRESSURE: 46931000 184.38 178.299 -62.8814 109.041 -45.3761 -42.8952 -193.305 -163.715 10.4013 PRESSAVG: 46931000 -86.9448 -39.8458 -39.2285 -39.8458 64.2829 46.7684 -39.2285 46.7684 12.2032 GPRESSAVG: 46931000 -86.2277 -41.3339 -39.1952 -40.2737 64.0723 45.9262 -38.1756 48.4084 12.1636 TIMING: 46931000 CPU: 76446.1, 0.00930421/step Wall: 76446.1, 0.00930421/step, 7.93184 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46931000 1867.1174 10398.1045 6924.8931 92.5241 -81275.1257 637.3225 0.0000 0.0000 24470.5697 -36884.5943 310.9752 -61355.1641 -36706.7184 310.3229 28.1375 49.8015 350992.6010 -3.4862 -3.3306 PRESSURE: 46931500 -276.078 428.018 -231.914 428.018 303.303 50.7628 -231.914 50.7628 413.458 GPRESSURE: 46931500 -247.455 380.443 -45.1283 502.295 405.021 93.4656 -263.672 -48.2459 357.428 PRESSAVG: 46931500 -37.7218 39.3442 -34.0327 39.3442 60.5285 16.1482 -34.0327 16.1482 7.47197 GPRESSAVG: 46931500 -38.8402 38.3886 -32.7944 39.4228 62.4316 16.6212 -35.4856 14.6993 8.96629 TIMING: 46931500 CPU: 76450.8, 0.00936121/step Wall: 76450.8, 0.00936121/step, 7.97913 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46931500 1860.8170 10438.6303 6917.6134 95.9746 -81390.6405 516.6297 0.0000 0.0000 24351.9985 -37208.9770 309.4684 -61560.9755 -37032.5199 311.1291 146.8943 171.6645 349494.7803 10.0929 10.8526 PRESSURE: 46932000 -637.11 152.4 31.5949 152.4 395.932 92.6616 31.5949 92.6616 -139.299 GPRESSURE: 46932000 -376.25 87.1891 124.818 205.667 188.272 70.8862 -69.0265 127 -136.319 PRESSAVG: 46932000 -20.0126 -7.49044 -39.1482 -7.49044 23.9084 40.1039 -39.1482 40.1039 -15.6729 GPRESSAVG: 46932000 -22.2674 -7.59131 -40.3101 -7.70746 22.4922 38.3368 -38.7262 40.9864 -16.5036 TIMING: 46932000 CPU: 76455.5, 0.00927544/step Wall: 76455.5, 0.00927544/step, 7.90474 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46932000 1891.5163 10395.5217 6880.3654 90.3012 -81062.8901 483.6843 0.0000 0.0000 24250.8603 -37070.6409 308.1831 -61321.5012 -36904.8971 309.7870 -126.8256 -108.0990 350768.0096 -3.9257 -5.4263 LDB: ============= START OF LOAD BALANCING ============== 76458.9 LDB: ============== END OF LOAD BALANCING =============== 76458.9 LDB: =============== DONE WITH MIGRATION ================ 76458.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76459.2 LDB: Largest compute 732 load 0.043099 is 13.1% of average load 0.328887 LDB: Average compute 0.011205 is 3.4% of average load 0.328887 LDB: TIME 76459.2 LOAD: AVG 0.328887 MAX 0.357804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76459.2 LOAD: AVG 0.328887 MAX 0.357804 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76459.2 LOAD: AVG 0.328887 MAX 0.345778 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76459.2 LDB: =============== DONE WITH MIGRATION ================ 76459.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46932500 -484.463 -117.516 -249.525 -117.516 -192.642 129.296 -249.525 129.296 69.4309 GPRESSURE: 46932500 -519.926 -152.399 -239.466 -11.9002 -97.1123 -48.3417 -36.382 179.016 22.8767 PRESSAVG: 46932500 -60.0962 24.3541 -1.79976 24.3541 82.8489 51.1443 -1.79976 51.1443 -12.8799 GPRESSAVG: 46932500 -60.3606 22.0139 -2.71946 25.8109 83.619 51.8505 -1.71119 50.1616 -15.0028 TIMING: 46932500 CPU: 76460.1, 0.00931019/step Wall: 76460.1, 0.00931019/step, 7.93306 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46932500 1914.7318 10328.9938 6937.2983 88.5467 -81353.4546 583.3225 0.0000 0.0000 24435.9656 -37064.5958 310.5354 -61500.5615 -36881.7973 309.9984 -202.5579 -198.0538 350377.7013 3.2909 2.7519 PRESSURE: 46933000 165.713 335.764 -217.459 335.764 39.6675 -25.0221 -217.459 -25.0221 -162.679 GPRESSURE: 46933000 243.619 154.239 -268.253 495.992 9.08665 6.23639 -160.894 57.8718 -130.909 PRESSAVG: 46933000 52.935 47.5595 -21.7978 47.5595 -22.0146 50.4053 -21.7978 50.4053 -4.47726 GPRESSAVG: 46933000 52.8631 48.2064 -20.6094 47.0229 -21.938 51.3136 -21.3203 49.5937 -4.81678 TIMING: 46933000 CPU: 76464.8, 0.00931336/step Wall: 76464.8, 0.00931336/step, 7.93447 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46933000 1939.5955 10478.5177 6923.0438 91.2518 -81653.8980 641.7183 0.0000 0.0000 24698.4301 -36881.3408 313.8709 -61579.7709 -36696.8089 311.1573 14.2337 40.5991 349170.1843 8.8144 8.7028 PRESSURE: 46933500 -278.055 133.04 -11.5705 133.04 39.6882 -15.7409 -11.5705 -15.7409 10.7412 GPRESSURE: 46933500 -268.656 194.106 -11.8972 80.477 116.54 -2.93064 -117.878 -44.8746 -21.1079 PRESSAVG: 46933500 -74.1813 23.4916 -15.6132 23.4916 43.4298 16.1139 -15.6132 16.1139 29.1123 GPRESSAVG: 46933500 -74.8542 22.6467 -15.236 22.9204 43.436 16.2959 -15.4631 15.9987 30.784 TIMING: 46933500 CPU: 76469.4, 0.00928165/step Wall: 76469.4, 0.00928165/step, 7.90616 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46933500 1953.8982 10372.5810 6862.5637 89.2196 -81591.5519 695.9946 0.0000 0.0000 24621.1024 -36996.1924 312.8882 -61617.2949 -36813.2834 310.9827 -75.8751 -57.7413 350358.0966 -0.5464 -0.2114 LDB: ============= START OF LOAD BALANCING ============== 76473.7 LDB: ============== END OF LOAD BALANCING =============== 76473.7 LDB: =============== DONE WITH MIGRATION ================ 76473.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76474.1 LDB: Largest compute 454 load 0.045156 is 13.8% of average load 0.327983 LDB: Average compute 0.011221 is 3.4% of average load 0.327983 LDB: TIME 76474.1 LOAD: AVG 0.327983 MAX 0.349573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76474.1 LOAD: AVG 0.327983 MAX 0.349573 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76474.1 LOAD: AVG 0.327983 MAX 0.344582 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76474.1 LDB: =============== DONE WITH MIGRATION ================ 76474.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46934000 228.979 -419.292 -221.775 -419.292 -313.404 -64.726 -221.775 -64.726 -165.096 GPRESSURE: 46934000 195.858 -340.359 -320.054 -445.642 -249.601 -100.41 -146.03 -83.6221 -142.339 PRESSAVG: 46934000 1.08237 52.5809 45.2767 52.5809 -42.9479 32.8199 45.2767 32.8199 -28.6879 GPRESSAVG: 46934000 1.04584 53.5678 45.0821 52.748 -43.0653 32.4763 47.0219 32.7325 -29.473 TIMING: 46934000 CPU: 76474.1, 0.00931262/step Wall: 76474.1, 0.00931262/step, 7.93125 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46934000 1908.3545 10383.2739 6930.2278 82.6991 -81381.7168 561.6255 0.0000 0.0000 24362.9365 -37152.5995 309.6074 -61515.5360 -36967.0363 311.3236 -83.1735 -65.3606 351079.2684 -23.5178 -23.8308 PRESSURE: 46934500 -164.288 -289.567 182.872 -289.567 66.3729 -567.248 182.872 -567.248 -245.739 GPRESSURE: 46934500 -277.714 -186.812 209.476 -187.95 100.184 -586.341 173.609 -571.478 -99.7434 PRESSAVG: 46934500 26.8834 37.6556 58.8692 37.6556 -30.0588 -12.0006 58.8692 -12.0006 25.8933 GPRESSAVG: 46934500 24.7064 38.9471 58.8955 37.5225 -27.9313 -12.3598 57.516 -10.5079 25.2879 TIMING: 46934500 CPU: 76478.7, 0.00923298/step Wall: 76478.7, 0.00923298/step, 7.86214 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46934500 1946.9575 10413.2058 6892.0899 88.0012 -81581.3390 700.3033 0.0000 0.0000 24234.2645 -37306.5168 307.9722 -61540.7813 -37133.8161 309.0358 -114.5513 -92.4247 351042.4441 7.5726 7.3543 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 -457.241 -12.2017 -169.906 -12.2017 -79.1525 -91.4194 -169.906 -91.4194 -591.251 GPRESSURE: 46935000 -59.3053 -19.5878 -32.2766 -36.7025 -429.09 -173.019 -138.353 -318.082 -568.075 PRESSAVG: 46935000 17.5221 -18.6478 6.48073 -18.6478 8.21814 8.98313 6.48073 8.98313 -11.1783 GPRESSAVG: 46935000 18.1131 -19.9706 7.26592 -17.9753 7.38776 7.59456 5.77584 8.627 -10.1383 TIMING: 46935000 CPU: 76483.3, 0.00928594/step Wall: 76483.3, 0.00928594/step, 7.90595 hours remaining, 3926.589844 MB of memory 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 1921.8478 10260.4124 6945.8999 90.1331 -81709.1263 782.7884 0.0000 0.0000 24198.1368 -37509.9079 307.5131 -61708.0447 -37333.1325 309.2725 -375.8815 -352.1568 350613.0799 4.8540 5.1208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46935000 LDB: ============= START OF LOAD BALANCING ============== 76488.6 LDB: ============== END OF LOAD BALANCING =============== 76488.6 LDB: =============== DONE WITH MIGRATION ================ 76488.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76488.9 LDB: Largest compute 3084 load 0.046041 is 14.0% of average load 0.328475 LDB: Average compute 0.011184 is 3.4% of average load 0.328475 LDB: TIME 76488.9 LOAD: AVG 0.328475 MAX 0.355819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76488.9 LOAD: AVG 0.328475 MAX 0.355819 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76488.9 LOAD: AVG 0.328475 MAX 0.346143 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76488.9 LDB: =============== DONE WITH MIGRATION ================ 76489 Info: useSync: 1 useProxySync: 0 PRESSURE: 46935500 -214.998 -366.039 133.062 -366.039 -583.56 230.867 133.062 230.867 -449.926 GPRESSURE: 46935500 -221.71 -176.531 24.6811 -300.581 -404.861 210.13 -27.2094 89.1373 -482.142 PRESSAVG: 46935500 14.098 -29.841 84.5783 -29.841 -29.0998 21.6016 84.5783 21.6016 -18.9639 GPRESSAVG: 46935500 12.6018 -29.0848 83.9211 -29.0463 -29.0709 21.4291 85.6722 19.5339 -19.8931 TIMING: 46935500 CPU: 76488, 0.0092754/step Wall: 76488, 0.0092754/step, 7.89569 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46935500 1935.5829 10281.3740 6930.0404 80.8643 -81376.3126 567.4488 0.0000 0.0000 24441.4560 -37139.5462 310.6052 -61581.0022 -36967.2382 309.4890 -416.1612 -369.5711 350198.5595 -11.3219 -12.1208 PRESSURE: 46936000 -444.518 14.9468 -81.6235 14.9468 -425.481 -161.136 -81.6235 -161.136 -301.857 GPRESSURE: 46936000 -372.301 149.127 -11.1555 18.1541 -384.467 -254.725 -93.1985 -98.6678 -306.069 PRESSAVG: 46936000 -48.8143 -21.6791 35.3657 -21.6791 2.429 -21.5059 35.3657 -21.5059 -33.5769 GPRESSAVG: 46936000 -49.921 -21.926 34.6451 -21.9252 2.38863 -21.3751 33.4476 -21.5591 -31.8579 TIMING: 46936000 CPU: 76492.6, 0.00925077/step Wall: 76492.6, 0.00925077/step, 7.87343 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46936000 1913.0178 10364.6256 6901.2130 93.6132 -81257.1088 524.3822 0.0000 0.0000 24388.4352 -37071.8218 309.9314 -61460.2570 -36894.4863 309.2421 -390.6184 -354.2788 350476.6117 -26.6541 -26.4634 PRESSURE: 46936500 -2.41602 -184.393 -35.4031 -184.393 143.134 -263.991 -35.4031 -263.991 93.7485 GPRESSURE: 46936500 65.3584 -119.546 -58.5135 -144.855 63.4967 -309.188 33.5722 -397.458 154.493 PRESSAVG: 46936500 1.50296 -25.8863 64.9978 -25.8863 16.4746 29.3629 64.9978 29.3629 -7.89573 GPRESSAVG: 46936500 2.69046 -25.4395 63.8964 -26.1485 15.218 30.5536 63.0625 29.92 -8.00862 TIMING: 46936500 CPU: 76497.2, 0.00925213/step Wall: 76497.2, 0.00925213/step, 7.8733 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46936500 1906.1163 10456.0290 6910.3543 79.1467 -81363.8421 653.5166 0.0000 0.0000 24537.3648 -36821.3144 311.8240 -61358.6792 -36634.9600 311.2428 78.1556 94.4494 351298.5945 3.3606 3.2999 LDB: ============= START OF LOAD BALANCING ============== 76503.4 LDB: ============== END OF LOAD BALANCING =============== 76503.4 LDB: =============== DONE WITH MIGRATION ================ 76503.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76503.8 LDB: Largest compute 1316 load 0.044044 is 13.4% of average load 0.327572 LDB: Average compute 0.011191 is 3.4% of average load 0.327572 LDB: TIME 76503.8 LOAD: AVG 0.327572 MAX 0.361389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76503.8 LOAD: AVG 0.327572 MAX 0.361389 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76503.8 LOAD: AVG 0.327572 MAX 0.344949 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76503.8 LDB: =============== DONE WITH MIGRATION ================ 76503.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46937000 -423.221 88.5527 576.498 88.5527 -97.5117 171.328 576.498 171.328 -368.875 GPRESSURE: 46937000 -360.554 -5.86349 479.594 -69.8936 -85.1983 73.7207 496.236 199.818 -346.052 PRESSAVG: 46937000 -30.5539 -18.6963 19.5198 -18.6963 31.2342 -11.0227 19.5198 -11.0227 13.7993 GPRESSAVG: 46937000 -29.9575 -19.9539 21.5113 -17.5885 30.2129 -11.9194 18.8273 -11.1388 14.5557 TIMING: 46937000 CPU: 76501.9, 0.0092937/step Wall: 76501.9, 0.0092937/step, 7.90739 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46937000 1876.8421 10577.2272 6883.5712 100.5449 -81261.8339 515.4945 0.0000 0.0000 24593.8193 -36714.3347 312.5415 -61308.1540 -36529.0210 311.4024 -296.5359 -263.9346 351228.4534 4.8265 4.9370 PRESSURE: 46937500 -88.2916 44.9403 -106.776 44.9403 43.8013 169.359 -106.776 169.359 243.655 GPRESSURE: 46937500 31.3519 13.131 -48.7172 121.392 60.7966 214.452 -124.59 94.8259 153.054 PRESSAVG: 46937500 32.7694 -29.2861 65.5105 -29.2861 -18.3732 -38.9032 65.5105 -38.9032 30.2677 GPRESSAVG: 46937500 32.4422 -28.683 65.4881 -31.4755 -17.5576 -39.2704 65.1065 -38.6737 29.1929 TIMING: 46937500 CPU: 76506.5, 0.00923337/step Wall: 76506.5, 0.00923337/step, 7.85478 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46937500 1939.1151 10523.2844 6959.7355 101.3948 -81687.0811 724.6803 0.0000 0.0000 24458.2733 -36980.5977 310.8189 -61438.8710 -36793.8366 312.0734 66.3883 81.7343 351427.4018 14.8880 14.6925 PRESSURE: 46938000 -270.51 20.072 45.8196 20.072 -116.632 -320.414 45.8196 -320.414 -449.12 GPRESSURE: 46938000 -236.466 -89.3983 154.223 146.048 -88.643 -192.826 15.1084 -286.777 -448.282 PRESSAVG: 46938000 12.4455 -12.8968 11.6665 -12.8968 -19.7674 3.58247 11.6665 3.58247 7.77488 GPRESSAVG: 46938000 14.4283 -13.6548 11.4082 -11.5793 -18.0187 2.80976 11.3632 1.90297 8.55939 TIMING: 46938000 CPU: 76511.1, 0.00932318/step Wall: 76511.1, 0.00932318/step, 7.92988 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46938000 1979.0714 10471.0861 6892.9424 106.6659 -81452.2111 487.9213 0.0000 0.0000 24534.9631 -36979.5609 311.7935 -61514.5241 -36810.2956 311.2727 -278.7539 -257.7970 350668.6899 0.1510 1.6563 PRESSURE: 46938500 221.817 44.6604 -38.6569 44.6604 141.692 -11.1131 -38.6569 -11.1131 335.318 GPRESSURE: 46938500 244.108 64.1746 153.368 69.2542 166.43 -222.916 52.4141 -8.49639 365.103 PRESSAVG: 46938500 -7.06229 62.0047 45.5205 62.0047 40.0958 -37.7213 45.5205 -37.7213 6.39925 GPRESSAVG: 46938500 -7.3131 63.8896 44.5894 63.7766 39.2767 -39.3098 45.6972 -36.6362 8.10446 TIMING: 46938500 CPU: 76515.8, 0.00928151/step Wall: 76515.8, 0.00928151/step, 7.89315 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46938500 1903.7797 10412.4356 6908.0955 94.8873 -81495.2886 642.7774 0.0000 0.0000 24381.1678 -37152.1453 309.8391 -61533.3131 -36978.8508 310.5166 232.9426 258.5469 349918.9884 13.1443 13.3560 LDB: ============= START OF LOAD BALANCING ============== 76518.2 LDB: ============== END OF LOAD BALANCING =============== 76518.2 LDB: =============== DONE WITH MIGRATION ================ 76518.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76518.6 LDB: Largest compute 3084 load 0.045477 is 13.9% of average load 0.327572 LDB: Average compute 0.011212 is 3.4% of average load 0.327572 LDB: TIME 76518.6 LOAD: AVG 0.327572 MAX 0.352067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76518.6 LOAD: AVG 0.327572 MAX 0.352067 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76518.6 LOAD: AVG 0.327572 MAX 0.344091 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76518.6 LDB: =============== DONE WITH MIGRATION ================ 76518.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46939000 327.774 199.258 -240.396 199.258 -63.9073 -103.388 -240.396 -103.388 593.15 GPRESSURE: 46939000 173.136 163.029 -267.008 165.513 53.1212 -0.53491 -128.896 -230.139 624.763 PRESSAVG: 46939000 -0.57261 35.4983 30.5333 35.4983 -14.1329 -27.207 30.5333 -27.207 7.28796 GPRESSAVG: 46939000 -0.0824943 36.5536 29.5064 34.4343 -16.5121 -25.1021 29.7635 -29.2948 7.03351 TIMING: 46939000 CPU: 76520.4, 0.00925774/step Wall: 76520.4, 0.00925773/step, 7.87164 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46939000 1874.9327 10504.5209 6908.6922 90.5742 -81223.8674 619.1259 0.0000 0.0000 24626.7407 -36599.2808 312.9598 -61226.0215 -36417.8710 310.6539 285.6723 283.6735 349953.5727 -2.4725 -3.1870 PRESSURE: 46939500 -189.528 -40.6585 -13.907 -40.6585 -200.678 31.0648 -13.907 31.0648 -416.612 GPRESSURE: 46939500 -195.666 81.3457 -32.3235 -124.332 -205.463 -165.439 -120.562 39.9229 -335.055 PRESSAVG: 46939500 41.2486 42.9014 27.0097 42.9014 -38.0484 31.7531 27.0097 31.7531 -12.9936 GPRESSAVG: 46939500 40.0068 41.7148 28.2034 42.0483 -37.0168 29.8846 27.5882 30.1126 -11.7294 TIMING: 46939500 CPU: 76525, 0.00922636/step Wall: 76525, 0.00922637/step, 7.84369 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46939500 1866.2828 10529.4049 6901.9325 105.2877 -81347.1201 602.4915 0.0000 0.0000 24485.1895 -36856.5313 311.1610 -61341.7208 -36682.2380 311.7954 -268.9397 -245.3948 350818.2109 -3.2644 -2.9131 PRESSURE: 46940000 -8.6493 -60.5379 -46.2224 -60.5379 -514.975 247.22 -46.2224 247.22 -71.8353 GPRESSURE: 46940000 -53.173 -56.9152 -60.2489 -52.999 -503.84 258.126 27.1992 222.391 14.3587 PRESSAVG: 46940000 31.9403 56.3897 -48.0489 56.3897 -25.5452 11.4127 -48.0489 11.4127 15.2285 GPRESSAVG: 46940000 33.5124 55.1596 -48.6431 57.7372 -25.4657 10.4881 -48.4391 11.756 13.7647 TIMING: 46940000 CPU: 76529.7, 0.00929045/step Wall: 76529.7, 0.00929045/step, 7.89688 hours remaining, 3926.589844 MB of memory 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 1943.3446 10502.6558 6881.7214 89.0640 -81291.4117 547.7340 0.0000 0.0000 24371.2332 -36955.6586 309.7128 -61326.8918 -36793.0209 311.0249 -198.4864 -180.8848 349498.7370 7.2079 7.2704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46940000 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 LDB: ============= START OF LOAD BALANCING ============== 76533.1 LDB: ============== END OF LOAD BALANCING =============== 76533.1 LDB: =============== DONE WITH MIGRATION ================ 76533.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76533.5 LDB: Largest compute 3084 load 0.045840 is 14.0% of average load 0.327810 LDB: Average compute 0.011247 is 3.4% of average load 0.327810 LDB: TIME 76533.5 LOAD: AVG 0.32781 MAX 0.350814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76533.5 LOAD: AVG 0.32781 MAX 0.350814 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76533.5 LOAD: AVG 0.32781 MAX 0.344197 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76533.5 LDB: =============== DONE WITH MIGRATION ================ 76533.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46940500 377.385 -70.742 -225.864 -70.742 -223.446 420.154 -225.864 420.154 389.085 GPRESSURE: 46940500 307.783 -188.405 -285.157 -65.9407 -85.2959 503.802 -126.383 412.303 386.808 PRESSAVG: 46940500 30.3575 52.688 10.3792 52.688 13.1452 6.55686 10.3792 6.55686 -16.4952 GPRESSAVG: 46940500 30.0274 51.5203 10.1685 51.908 13.2086 6.04389 12.6556 7.49433 -16.7056 TIMING: 46940500 CPU: 76534.3, 0.00933616/step Wall: 76534.3, 0.00933616/step, 7.93444 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46940500 1898.8486 10480.9127 6886.8043 95.1508 -81462.7245 642.1099 0.0000 0.0000 24440.2066 -37018.6916 310.5893 -61458.8981 -36851.0525 309.9484 181.0080 203.0984 349173.5657 9.0025 8.8435 PRESSURE: 46941000 143.396 -178.507 321.979 -178.507 -102.106 -331.223 321.979 -331.223 304.749 GPRESSURE: 46941000 8.2014 -339.354 245.381 -120.862 -2.84325 -472.036 409.409 -478.708 359.056 PRESSAVG: 46941000 32.621 -8.94363 -52.7675 -8.94363 -10.6732 -41.7864 -52.7675 -41.7864 -9.99515 GPRESSAVG: 46941000 33.7695 -9.7977 -51.0384 -7.12821 -11.6085 -42.4634 -52.8745 -41.8937 -11.4712 TIMING: 46941000 CPU: 76539, 0.00929848/step Wall: 76539, 0.00929848/step, 7.90113 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46941000 1887.6041 10384.6837 6844.0925 89.2193 -81300.0299 563.3107 0.0000 0.0000 24492.3649 -37038.7548 311.2522 -61531.1196 -36858.9671 310.7586 115.3464 121.4715 348872.6689 3.9842 3.5633 PRESSURE: 46941500 422.129 336.816 151.899 336.816 -30.3312 -122.009 151.899 -122.009 -202.683 GPRESSURE: 46941500 456.143 400.844 298.964 372.401 86.4803 -212.533 214.194 -108.008 -256.042 PRESSAVG: 46941500 3.52026 7.83134 -30.8463 7.83134 -44.2797 -47.1584 -30.8463 -47.1584 -2.61492 GPRESSAVG: 46941500 0.601461 8.82835 -32.0771 8.31869 -41.9882 -47.2032 -31.491 -47.3362 -1.9174 TIMING: 46941500 CPU: 76543.6, 0.00931224/step Wall: 76543.6, 0.00931224/step, 7.91153 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46941500 1937.9476 10458.3935 6864.3154 86.0534 -81506.3085 919.4383 0.0000 0.0000 24428.5820 -36811.5784 310.4416 -61240.1603 -36626.2374 311.6688 63.0381 95.5273 350792.0521 -14.4581 -14.4347 LDB: ============= START OF LOAD BALANCING ============== 76548 LDB: ============== END OF LOAD BALANCING =============== 76548 LDB: =============== DONE WITH MIGRATION ================ 76548 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76548.3 LDB: Largest compute 3083 load 0.044201 is 13.4% of average load 0.328945 LDB: Average compute 0.011235 is 3.4% of average load 0.328945 LDB: TIME 76548.3 LOAD: AVG 0.328945 MAX 0.35355 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76548.3 LOAD: AVG 0.328945 MAX 0.35355 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76548.3 LOAD: AVG 0.328945 MAX 0.346714 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76548.4 LDB: =============== DONE WITH MIGRATION ================ 76548.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46942000 199.126 264.15 -394.847 264.15 48.3387 323.619 -394.847 323.619 -192.094 GPRESSURE: 46942000 14.6331 158.653 -263.871 254.15 317.695 288.605 -220.22 287.874 -173.961 PRESSAVG: 46942000 -13.4692 -44.8712 -12.8261 -44.8712 -11.5694 -19.1469 -12.8261 -19.1469 -8.31888 GPRESSAVG: 46942000 -13.5099 -44.7239 -13.1264 -44.2577 -12.4978 -18.8892 -11.934 -18.1115 -9.30503 TIMING: 46942000 CPU: 76548.3, 0.00931448/step Wall: 76548.3, 0.00931448/step, 7.91213 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46942000 1933.7617 10401.5764 6925.6983 102.6698 -81136.2373 478.7786 0.0000 0.0000 24496.7743 -36796.9783 311.3082 -61293.7525 -36621.8551 311.8073 18.4571 52.7892 350363.9588 -11.1192 -11.7709 PRESSURE: 46942500 -282.933 -54.3043 158.674 -54.3043 -677.068 -23.6138 158.674 -23.6138 -421.317 GPRESSURE: 46942500 -299.598 138.755 15.6822 -42.6188 -686.546 60.0864 78.7656 109.223 -291.082 PRESSAVG: 46942500 -31.1073 11.1825 52.1545 11.1825 38.0599 -65.2217 52.1545 -65.2217 11.174 GPRESSAVG: 46942500 -30.3222 13.181 52.2621 13.406 37.3553 -64.5911 52.3246 -66.4404 11.7578 TIMING: 46942500 CPU: 76552.9, 0.00924509/step Wall: 76552.9, 0.00924509/step, 7.8519 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46942500 1896.8012 10422.8067 6829.0745 76.1290 -81345.2085 437.0931 0.0000 0.0000 24334.9721 -37348.3319 309.2520 -61683.3041 -37173.4291 310.5897 -460.4394 -425.7422 350297.4862 6.0422 6.2636 PRESSURE: 46943000 170.238 -174.206 75.7034 -174.206 -179.415 -145.581 75.7034 -145.581 -110.799 GPRESSURE: 46943000 222.572 -237.895 -7.56344 -180.94 -235.228 73.8862 94.8223 -196.752 -55.3928 PRESSAVG: 46943000 -32.0994 10.2707 53.259 10.2707 32.0904 8.06892 53.259 8.06892 23.7068 GPRESSAVG: 46943000 -33.0478 6.50861 56.729 8.85419 30.003 9.00226 51.8211 8.32632 24.5069 TIMING: 46943000 CPU: 76557.6, 0.00927266/step Wall: 76557.6, 0.00927266/step, 7.87404 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46943000 1915.2330 10382.9070 6831.7786 94.3574 -81467.3686 528.5651 0.0000 0.0000 24368.3810 -37346.1466 309.6766 -61714.5276 -37174.9229 308.7273 -39.9922 -22.6828 349079.1640 7.8993 7.1540 LDB: ============= START OF LOAD BALANCING ============== 76562.8 LDB: ============== END OF LOAD BALANCING =============== 76562.8 LDB: =============== DONE WITH MIGRATION ================ 76562.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76563.2 LDB: Largest compute 3083 load 0.045096 is 13.7% of average load 0.328452 LDB: Average compute 0.011243 is 3.4% of average load 0.328452 LDB: TIME 76563.2 LOAD: AVG 0.328452 MAX 0.355898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76563.2 LOAD: AVG 0.328452 MAX 0.355898 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76563.2 LOAD: AVG 0.328452 MAX 0.345961 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76563.2 LDB: =============== DONE WITH MIGRATION ================ 76563.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46943500 297.164 -6.55275 -79.5382 -6.55275 678.659 -207.336 -79.5382 -207.336 -218.694 GPRESSURE: 46943500 303.246 -101.281 -86.6157 -186.112 740.488 -389.232 302.325 -283.001 -197.994 PRESSAVG: 46943500 -68.108 -35.0757 43.6378 -35.0757 66.1974 -50.1661 43.6378 -50.1661 -3.33901 GPRESSAVG: 46943500 -69.2499 -34.142 42.2215 -35.9584 66.5412 -51.2189 46.1245 -51.6662 -3.09023 TIMING: 46943500 CPU: 76562.2, 0.0092836/step Wall: 76562.2, 0.0092836/step, 7.88204 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46943500 1877.1422 10389.4593 6867.5788 83.6415 -81660.7954 726.4258 0.0000 0.0000 24414.2696 -37302.2782 310.2597 -61716.5479 -37120.9680 310.0036 252.3762 281.9136 349657.3916 -1.7499 -1.9330 PRESSURE: 46944000 282.574 177.547 -118.781 177.547 -451.583 31.1509 -118.781 31.1509 -452.292 GPRESSURE: 46944000 280.404 63.7415 -175.257 30.2551 -447.53 24.0828 20.1861 41.0726 -419.391 PRESSAVG: 46944000 -66.2946 -44.1396 8.83045 -44.1396 67.072 5.1283 8.83045 5.1283 -1.50914 GPRESSAVG: 46944000 -66.4593 -45.3535 9.25242 -42.8976 65.7056 6.84188 7.0268 4.45163 -2.54103 TIMING: 46944000 CPU: 76566.8, 0.00926244/step Wall: 76566.8, 0.00926244/step, 7.86278 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46944000 1966.9959 10470.6636 6910.4238 94.7661 -81411.4473 502.9160 0.0000 0.0000 24364.1309 -37101.5511 309.6225 -61465.6820 -36922.2963 309.0343 -207.1003 -195.5056 351087.8971 -0.2439 -1.0982 PRESSURE: 46944500 46.2206 118.911 -103.2 118.911 -42.6632 -348.651 -103.2 -348.651 534.581 GPRESSURE: 46944500 -13.2987 136.628 -244.104 -60.8177 101.937 -413.972 -61.4399 -150.424 502.48 PRESSAVG: 46944500 -28.8968 35.0603 -30.306 35.0603 -6.68753 -4.33145 -30.306 -4.33145 -12.0156 GPRESSAVG: 46944500 -27.6432 35.9114 -30.7993 33.3327 -6.63553 -5.01295 -28.4623 -4.49355 -13.2358 TIMING: 46944500 CPU: 76571.5, 0.00928709/step Wall: 76571.5, 0.00928709/step, 7.88241 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46944500 1908.2689 10404.4662 6973.8138 107.6155 -81741.8993 738.6111 0.0000 0.0000 24377.6381 -37231.4858 309.7942 -61609.1239 -37056.2666 309.6764 179.3794 197.0395 349663.3426 -15.8666 -15.8382 LDB: ============= START OF LOAD BALANCING ============== 76577.7 LDB: ============== END OF LOAD BALANCING =============== 76577.7 LDB: =============== DONE WITH MIGRATION ================ 76577.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76578 LDB: Largest compute 798 load 0.044315 is 13.5% of average load 0.329218 LDB: Average compute 0.011251 is 3.4% of average load 0.329218 LDB: TIME 76578 LOAD: AVG 0.329218 MAX 0.353826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76578 LOAD: AVG 0.329218 MAX 0.353826 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76578 LOAD: AVG 0.329218 MAX 0.346684 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76578 LDB: =============== DONE WITH MIGRATION ================ 76578 Info: useSync: 1 useProxySync: 0 PRESSURE: 46945000 339.016 -13.6565 -167.142 -13.6565 -397.492 -404.613 -167.142 -404.613 -638.066 GPRESSURE: 46945000 242.505 93.5204 -289.835 93.7502 -306.899 -465.789 -104.727 -364.355 -486.727 PRESSAVG: 46945000 27.662 4.40112 -57.2404 4.40112 23.6119 3.0641 -57.2404 3.0641 10.5605 GPRESSAVG: 46945000 27.9479 5.23734 -57.9472 4.0208 23.9422 4.08275 -56.8484 3.92441 11.8871 TIMING: 46945000 CPU: 76576.1, 0.00932521/step Wall: 76576.1, 0.00932521/step, 7.91348 hours remaining, 3926.589844 MB of memory 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 1939.2257 10479.5133 6924.2356 107.6472 -81370.3361 589.5656 0.0000 0.0000 24204.5702 -37125.5785 307.5948 -61330.1487 -36956.0219 310.6140 -232.1805 -183.7071 349859.0490 20.6115 21.2590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46945000 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: 46945500 152.324 -424.479 121.308 -424.479 552.626 3.65889 121.308 3.65889 300.227 GPRESSURE: 46945500 78.8938 -362.424 121.861 -597.589 748.863 -30.976 -33.536 105.353 346.451 PRESSAVG: 46945500 70.4298 29.162 -43.9002 29.162 -9.83141 -0.351768 -43.9002 -0.351769 18.2852 GPRESSAVG: 46945500 70.2319 30.2645 -44.3556 29.7681 -8.94686 -0.398978 -45.223 -2.54262 17.7458 TIMING: 46945500 CPU: 76580.8, 0.00927865/step Wall: 76580.8, 0.00927865/step, 7.87268 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46945500 1936.2862 10455.9486 6877.6445 87.6410 -81523.7968 766.6558 0.0000 0.0000 24371.2961 -37028.3245 309.7136 -61399.6206 -36856.6793 310.4907 335.0593 391.4025 348328.1951 26.2945 26.3436 PRESSURE: 46946000 -106.374 -175.556 205.427 -175.556 199.769 -45.5269 205.427 -45.5269 620.416 GPRESSURE: 46946000 -134.285 -92.6539 378.197 -0.309558 262.442 -318.284 53.0746 -104.943 622.119 PRESSAVG: 46946000 57.4304 57.9333 3.07533 57.9333 -86.9117 -41.5819 3.07533 -41.5819 6.02561 GPRESSAVG: 46946000 57.9091 58.4554 5.65413 57.5118 -86.0851 -43.2714 2.4242 -41.194 6.05725 TIMING: 46946000 CPU: 76585.4, 0.00923697/step Wall: 76585.4, 0.00923697/step, 7.83603 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46946000 1910.6044 10435.9481 6899.1419 93.7475 -81438.6889 572.6944 0.0000 0.0000 24391.2341 -37135.3185 309.9670 -61526.5526 -36968.3207 310.1071 237.9370 250.0920 349633.2385 -7.8185 -7.3729 PRESSURE: 46946500 201.248 59.3388 -393.553 59.3388 237.078 149.732 -393.553 149.732 156.159 GPRESSURE: 46946500 178.037 144.254 -293.227 -59.3159 348.548 54.8013 -268.795 219.503 71.9509 PRESSAVG: 46946500 9.20804 49.8457 17.2521 49.8457 0.914731 -13.9139 17.2521 -13.9139 -0.301824 GPRESSAVG: 46946500 8.10691 49.0228 16.9354 46.4153 0.647804 -15.5865 17.8737 -13.5362 -0.0652829 TIMING: 46946500 CPU: 76590, 0.00921811/step Wall: 76590, 0.00921811/step, 7.81875 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46946500 1846.2204 10383.4717 6961.2177 86.7237 -81626.2178 805.4491 0.0000 0.0000 24358.4210 -37184.7142 309.5500 -61543.1352 -37003.0463 309.9875 198.1618 199.5122 350375.9694 3.2736 2.8965 LDB: ============= START OF LOAD BALANCING ============== 76592.5 LDB: ============== END OF LOAD BALANCING =============== 76592.5 LDB: =============== DONE WITH MIGRATION ================ 76592.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76592.8 LDB: Largest compute 3083 load 0.042957 is 13.1% of average load 0.327942 LDB: Average compute 0.011195 is 3.4% of average load 0.327942 LDB: TIME 76592.8 LOAD: AVG 0.327942 MAX 0.358566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76592.8 LOAD: AVG 0.327942 MAX 0.358566 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76592.8 LOAD: AVG 0.327942 MAX 0.344589 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76592.8 LDB: =============== DONE WITH MIGRATION ================ 76592.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46947000 186.189 -278.34 90.1477 -278.34 409.316 -184.674 90.1477 -184.674 227.111 GPRESSURE: 46947000 287.15 -58.5868 -15.038 -349.712 409.511 -186.257 192.924 -194.449 217.256 PRESSAVG: 46947000 -54.6985 10.1636 38.0622 10.1636 106.173 -83.9744 38.0622 -83.9744 -11.7078 GPRESSAVG: 46947000 -54.6751 10.5115 36.9399 10.2898 105.043 -80.62 37.504 -83.7531 -10.517 TIMING: 46947000 CPU: 76594.6, 0.00927316/step Wall: 76594.6, 0.00927316/step, 7.86415 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46947000 1888.7569 10363.1169 6917.4656 98.6373 -81679.6660 787.7055 0.0000 0.0000 24256.5120 -37367.4717 308.2549 -61623.9838 -37191.5567 309.1945 274.2055 304.6391 349224.5263 13.2555 13.2836 PRESSURE: 46947500 454.306 -2.98898 103.907 -2.98898 120.585 211.425 103.907 211.425 589.93 GPRESSURE: 46947500 433.678 -48.739 133.617 -47.9817 295.803 164.943 96.9283 43.3651 564.816 PRESSAVG: 46947500 -22.4417 -35.8859 14.2193 -35.8859 -5.07886 -47.4904 14.2193 -47.4904 -27.1781 GPRESSAVG: 46947500 -20.3955 -34.296 13.2156 -34.1539 -6.79606 -50.8026 12.8095 -46.7445 -26.6234 TIMING: 46947500 CPU: 76599.3, 0.00927125/step Wall: 76599.3, 0.00927125/step, 7.86125 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46947500 1887.6497 10538.8122 6917.7216 94.7021 -81454.8094 701.4210 0.0000 0.0000 24417.7672 -36896.7356 310.3042 -61314.5028 -36731.2368 309.2577 388.2738 431.4322 350024.8614 -18.2329 -17.9383 PRESSURE: 46948000 -497.698 184.134 149.229 184.134 -36.5835 -90.7466 149.229 -90.7466 -110.383 GPRESSURE: 46948000 -449.107 189.165 128.63 90.7036 -15.6735 -119.448 28.7109 -131.45 -53.309 PRESSAVG: 46948000 -25.1307 11.8265 24.7316 11.8265 -36.7709 47.8227 24.7316 47.8227 6.2418 GPRESSAVG: 46948000 -27.6988 10.6516 24.4916 11.7408 -34.5452 48.7696 25.4595 48.5765 6.98225 TIMING: 46948000 CPU: 76603.9, 0.00931706/step Wall: 76603.9, 0.00931706/step, 7.89879 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46948000 1931.0368 10439.8940 6916.5320 99.5133 -81345.6073 584.9018 0.0000 0.0000 24431.1875 -36942.5419 310.4747 -61373.7294 -36772.4829 310.8196 -214.8882 -172.6967 351601.1963 -18.5533 -18.4206 LDB: ============= START OF LOAD BALANCING ============== 76607.3 LDB: ============== END OF LOAD BALANCING =============== 76607.3 LDB: =============== DONE WITH MIGRATION ================ 76607.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76607.7 LDB: Largest compute 1272 load 0.041787 is 12.7% of average load 0.328043 LDB: Average compute 0.011197 is 3.4% of average load 0.328043 LDB: TIME 76607.7 LOAD: AVG 0.328043 MAX 0.358519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76607.7 LOAD: AVG 0.328043 MAX 0.358519 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76607.7 LOAD: AVG 0.328043 MAX 0.345654 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76607.7 LDB: =============== DONE WITH MIGRATION ================ 76607.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46948500 652.853 281.521 400.293 281.521 375.308 -63.9948 400.293 -63.9948 188.557 GPRESSURE: 46948500 546.753 86.5628 243.509 169.236 467.834 -181.157 125.45 -128.831 305.524 PRESSAVG: 46948500 50.0681 84.4552 11.7612 84.4552 -20.5937 15.9232 11.7612 15.9232 -0.96577 GPRESSAVG: 46948500 52.959 85.7932 12.2939 82.5241 -20.0534 16.5458 10.091 17.208 1.54382 TIMING: 46948500 CPU: 76608.6, 0.00925826/step Wall: 76608.6, 0.00925826/step, 7.84766 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46948500 1967.5274 10442.9641 6966.1999 90.4275 -81408.8112 640.0096 0.0000 0.0000 24265.6873 -37035.9952 308.3715 -61301.6826 -36866.3557 310.3302 405.5727 440.0373 349092.9775 9.5029 11.4832 PRESSURE: 46949000 205.978 -178.565 2.10407 -178.565 110.835 -461.566 2.10407 -461.566 462.45 GPRESSURE: 46949000 280.591 -183.485 -78.104 -141.489 58.1984 -637.665 -40.5887 -353.371 485.963 PRESSAVG: 46949000 18.4676 -0.544242 -31.1302 -0.544242 -41.0484 3.35683 -31.1302 3.35683 33.4719 GPRESSAVG: 46949000 19.6933 1.09858 -32.3732 1.98824 -41.077 2.2663 -30.0675 3.80376 33.1832 TIMING: 46949000 CPU: 76613.2, 0.00929477/step Wall: 76613.2, 0.00929476/step, 7.87731 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46949000 1878.6550 10524.2894 6921.5711 91.4518 -81738.8790 717.9580 0.0000 0.0000 24411.4160 -37193.5377 310.2235 -61604.9537 -37020.0471 310.7356 259.7542 274.9175 349399.2711 3.6304 3.9332 PRESSURE: 46949500 157.981 72.837 228.646 72.837 -498.174 88.483 228.646 88.483 -436.404 GPRESSURE: 46949500 152.664 36.8268 -25.3679 125.36 -577.361 95.2427 241.74 75.2352 -314.913 PRESSAVG: 46949500 -31.9396 35.5968 -2.14509 35.5968 58.2919 -4.89163 -2.14509 -4.89163 -13.9441 GPRESSAVG: 46949500 -32.5125 34.2366 -0.913993 35.305 57.0787 -3.5749 -3.58296 -4.64785 -15.962 TIMING: 46949500 CPU: 76617.9, 0.00928361/step Wall: 76617.9, 0.00928361/step, 7.86657 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46949500 1870.7976 10407.9607 6925.6497 86.6808 -81667.5188 602.7209 0.0000 0.0000 24349.5173 -37424.1918 309.4368 -61773.7091 -37255.4382 309.8038 -258.8656 -246.5367 349807.9056 4.1361 2.8680 LDB: ============= START OF LOAD BALANCING ============== 76622.2 LDB: ============== END OF LOAD BALANCING =============== 76622.2 LDB: =============== DONE WITH MIGRATION ================ 76622.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76622.6 LDB: Largest compute 3083 load 0.042651 is 13.0% of average load 0.327299 LDB: Average compute 0.011194 is 3.4% of average load 0.327299 LDB: TIME 76622.6 LOAD: AVG 0.327299 MAX 0.360109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76622.6 LOAD: AVG 0.327299 MAX 0.360109 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76622.6 LOAD: AVG 0.327299 MAX 0.3446 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76622.6 LDB: =============== DONE WITH MIGRATION ================ 76622.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46950000 WRITING COORDINATES TO RESTART FILE AT STEP 46950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46950000 89.3068 18.0775 -99.97 18.0775 232.8 16.202 -99.97 16.202 -504.758 GPRESSURE: 46950000 2.10004 6.79682 61.0927 106.994 220.546 37.0785 -164.41 36.2186 -371.719 PRESSAVG: 46950000 -46.1703 26.4137 -11.8392 26.4137 57.4181 -34.0052 -11.8392 -34.0052 28.5947 GPRESSAVG: 46950000 -46.5958 27.9355 -11.0383 26.1118 58.1096 -34.482 -12.3642 -34.307 27.7742 TIMING: 46950000 CPU: 76622.5, 0.0093826/step Wall: 76622.5, 0.0093826/step, 7.94914 hours remaining, 3926.589844 MB of memory 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 1856.6072 10431.8487 6915.6414 83.0098 -81942.7605 849.2538 0.0000 0.0000 24210.9196 -37595.4800 307.6755 -61806.3997 -37415.7327 308.9834 -60.8840 -49.6909 349538.3470 13.2808 13.0960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46950000 PRESSURE: 46950500 -85.2817 51.9334 -49.325 51.9334 261.38 -142.9 -49.325 -142.9 -21.9916 GPRESSURE: 46950500 -125.384 151.778 -57.2763 -46.7076 354.142 -39.8908 -52.4388 -200.331 -16.9597 PRESSAVG: 46950500 -28.7022 46.0038 -81.1106 46.0038 -13.2075 -72.4885 -81.1106 -72.4885 -18.5902 GPRESSAVG: 46950500 -29.3716 45.28 -83.0231 46.4562 -13.0605 -73.0223 -81.618 -71.9643 -16.9493 TIMING: 46950500 CPU: 76627.2, 0.00929561/step Wall: 76627.2, 0.00929561/step, 7.87415 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46950500 1923.0448 10344.6844 6921.9607 83.3812 -81964.5845 696.3462 0.0000 0.0000 24409.7522 -37585.4149 310.2023 -61995.1671 -37407.4828 307.6667 51.3690 70.5993 349062.1527 -20.1667 -19.7938 PRESSURE: 46951000 0.369309 -177.668 10.7322 -177.668 -106.215 -307.585 10.7322 -307.585 -176.425 GPRESSURE: 46951000 6.38851 34.5124 47.9393 -199.289 -48.6468 -298.926 -37.712 -216.291 -198.328 PRESSAVG: 46951000 -86.8498 81.5961 -53.2153 81.5961 33.7937 -31.4811 -53.2153 -31.4811 -13.8366 GPRESSAVG: 46951000 -88.3246 82.7001 -50.6294 81.2116 34.8375 -32.9726 -53.3209 -29.8882 -13.7987 TIMING: 46951000 CPU: 76631.8, 0.00929381/step Wall: 76631.8, 0.00929381/step, 7.87134 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46951000 1903.3965 10380.4929 6958.3540 97.6962 -81123.6650 419.1270 0.0000 0.0000 24277.1038 -37087.4946 308.5166 -61364.5985 -36908.0497 308.2223 -94.0900 -80.1953 351606.4607 -22.2975 -22.4286 LDB: ============= START OF LOAD BALANCING ============== 76637.1 LDB: ============== END OF LOAD BALANCING =============== 76637.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76637.1 LDB: ============= START OF LOAD BALANCING ============== 76637.4 LDB: Largest compute 502 load 0.042584 is 13.0% of average load 0.328658 LDB: Average compute 0.011226 is 3.4% of average load 0.328658 LDB: TIME 76637.4 LOAD: AVG 0.328658 MAX 0.354218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76637.4 LOAD: AVG 0.328658 MAX 0.354218 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76637.4 LOAD: AVG 0.328658 MAX 0.345792 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76637.4 LDB: =============== DONE WITH MIGRATION ================ 76637.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46951500 -516.63 -161.359 -238.119 -161.359 -103.333 -435.832 -238.119 -435.832 333.724 GPRESSURE: 46951500 -419.78 -18.5444 -200.13 -101.113 -184.618 -393.772 -265.009 -404.884 352.984 PRESSAVG: 46951500 -34.2309 55.1918 -55.3525 55.1918 40.9366 11.2275 -55.3525 11.2275 13.1668 GPRESSAVG: 46951500 -34.2389 56.0523 -55.5556 56.431 40.7466 12.2621 -53.1609 11.7161 12.9402 TIMING: 46951500 CPU: 76636.5, 0.0092622/step Wall: 76636.5, 0.0092622/step, 7.84328 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46951500 1898.8462 10444.7684 6903.6225 93.4445 -81381.4031 694.1854 0.0000 0.0000 24229.9079 -37116.6283 307.9168 -61346.5362 -36944.2462 309.3677 -95.4132 -83.8046 350454.4983 6.6242 6.4826 PRESSURE: 46952000 162.32 -162.042 -58.116 -162.042 -63.3885 45.9542 -58.116 45.9542 -102.947 GPRESSURE: 46952000 61.404 -200.167 -146.788 -88.9384 34.5606 -21.507 -134.983 58.8282 -54.0331 PRESSAVG: 46952000 -68.8383 30.5949 -4.96429 30.5949 76.5466 64.5518 -4.96429 64.5518 -0.651034 GPRESSAVG: 46952000 -67.8631 29.275 -6.7717 29.8429 76.8316 65.405 -6.00889 65.4333 -1.91742 TIMING: 46952000 CPU: 76641.1, 0.0092953/step Wall: 76641.1, 0.0092953/step, 7.87002 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46952000 1918.9591 10400.8688 6917.8815 93.5389 -81585.7706 790.6304 0.0000 0.0000 24329.1322 -37134.7597 309.1778 -61463.8918 -36961.8905 310.2398 -1.3383 13.9772 350964.5174 2.3524 2.3504 PRESSURE: 46952500 278.386 423.768 -8.11648 423.768 41.9595 62.7729 -8.11648 62.7729 77.249 GPRESSURE: 46952500 296.718 469.627 43.3998 427.647 175.572 -48.3865 -81.2568 -13.8953 39.8694 PRESSAVG: 46952500 -93.7303 -20.6855 -38.7131 -20.6855 62.5065 22.1406 -38.7131 22.1406 25.9769 GPRESSAVG: 46952500 -93.2553 -21.8155 -38.4774 -20.4519 63.5417 22.1423 -39.0672 24.4597 24.9828 TIMING: 46952500 CPU: 76645.7, 0.00923103/step Wall: 76645.7, 0.00923103/step, 7.81432 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46952500 1871.7797 10486.1624 6898.7199 87.2485 -81587.0084 718.1598 0.0000 0.0000 24317.8274 -37207.1107 309.0341 -61524.9382 -37031.2073 309.8741 132.5315 170.7198 350837.6363 -1.7490 -1.5770 LDB: ============= START OF LOAD BALANCING ============== 76651.9 LDB: ============== END OF LOAD BALANCING =============== 76651.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76651.9 LDB: ============= START OF LOAD BALANCING ============== 76652.3 LDB: Largest compute 454 load 0.041996 is 12.7% of average load 0.329583 LDB: Average compute 0.011244 is 3.4% of average load 0.329583 LDB: TIME 76652.3 LOAD: AVG 0.329583 MAX 0.353781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76652.3 LOAD: AVG 0.329583 MAX 0.353781 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76652.3 LOAD: AVG 0.329583 MAX 0.347111 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76652.3 LDB: =============== DONE WITH MIGRATION ================ 76652.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46953000 161.917 -55.8079 277.165 -55.8079 -187.426 -158.893 277.165 -158.893 156.601 GPRESSURE: 46953000 153.379 48.6067 267.334 -75.6814 -137.632 -86.7995 86.7515 -147.599 179.198 PRESSAVG: 46953000 -30.2314 -0.725876 57.821 -0.725876 42.6016 0.629849 57.821 0.629849 15.2812 GPRESSAVG: 46953000 -29.1142 -1.90449 57.8533 -0.101048 41.6136 1.51939 56.4043 1.09186 15.7195 TIMING: 46953000 CPU: 76650.4, 0.00928641/step Wall: 76650.4, 0.00928641/step, 7.85992 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46953000 1911.1011 10418.8126 6893.5239 98.1928 -81516.9513 634.7119 0.0000 0.0000 24486.2517 -37074.3574 311.1745 -61560.6091 -36894.6994 310.1564 43.6973 64.9818 349361.9050 9.2171 9.4063 PRESSURE: 46953500 -403.079 344.225 -75.4146 344.225 663.195 410.923 -75.4146 410.923 82.762 GPRESSURE: 46953500 -410.819 405.261 -62.7587 129.298 762.621 481.521 -75.577 352.865 53.6245 PRESSAVG: 46953500 -32.2697 -24.5983 -19.9365 -24.5983 46.5155 9.13768 -19.9365 9.13768 -24.5197 GPRESSAVG: 46953500 -31.6129 -25.1496 -18.1551 -25.3926 46.0999 9.63204 -20.2532 9.16122 -24.6757 TIMING: 46953500 CPU: 76655, 0.00923414/step Wall: 76655, 0.00923414/step, 7.81439 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46953500 1873.5384 10554.1923 6885.5461 92.0337 -81408.6509 504.1018 0.0000 0.0000 24256.9361 -37242.3025 308.2603 -61499.2386 -37063.4478 309.8551 114.2927 135.1421 351362.3880 -3.4247 -3.3962 PRESSURE: 46954000 457.89 -225.971 -298.087 -225.971 88.6425 -4.4896 -298.087 -4.4896 -308.47 GPRESSURE: 46954000 444.34 -179.305 -368.337 -42.9674 157.525 -59.327 -231.999 -44.9267 -297.599 PRESSAVG: 46954000 -11.8788 10.8903 -44.7122 10.8903 3.34942 -17.4983 -44.7122 -17.4983 -9.07831 GPRESSAVG: 46954000 -11.7578 12.7784 -45.9145 8.88042 3.59999 -17.0308 -43.7447 -18.1597 -9.42684 TIMING: 46954000 CPU: 76659.6, 0.00921325/step Wall: 76659.6, 0.00921325/step, 7.79544 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46954000 1964.3360 10470.9674 6912.9806 93.8566 -81327.4018 621.7361 0.0000 0.0000 24386.9857 -36876.5394 309.9130 -61263.5251 -36691.3547 309.7595 79.3541 101.4221 350839.6688 -5.8692 -5.8615 PRESSURE: 46954500 471.538 223.578 125.252 223.578 386.757 -117.138 125.252 -117.138 -75.2643 GPRESSURE: 46954500 314.807 170.142 148.676 56.4893 393.407 -157.362 66.0008 -69.522 108.499 PRESSAVG: 46954500 -21.1437 17.7143 -53.7706 17.7143 -56.1338 4.45961 -53.7706 4.45961 38.4906 GPRESSAVG: 46954500 -20.9458 15.32 -52.7552 18.821 -56.4898 3.55393 -53.5058 3.07327 38.8251 TIMING: 46954500 CPU: 76664.2, 0.00919162/step Wall: 76664.2, 0.00919162/step, 7.77585 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46954500 1954.5675 10478.7768 6836.2859 94.4001 -81249.5319 625.9835 0.0000 0.0000 24498.8685 -36760.6497 311.3348 -61259.5182 -36586.9560 311.3872 261.0102 272.2377 349086.8111 -12.9290 -12.8702 LDB: ============= START OF LOAD BALANCING ============== 76666.7 LDB: ============== END OF LOAD BALANCING =============== 76666.7 LDB: =============== DONE WITH MIGRATION ================ 76666.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76667 LDB: Largest compute 590 load 0.044070 is 13.3% of average load 0.330362 LDB: Average compute 0.011250 is 3.4% of average load 0.330362 LDB: TIME 76667 LOAD: AVG 0.330362 MAX 0.352662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76667 LOAD: AVG 0.330362 MAX 0.352662 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76667 LOAD: AVG 0.330362 MAX 0.347766 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76667 LDB: =============== DONE WITH MIGRATION ================ 76667 Info: useSync: 1 useProxySync: 0 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 -123.474 -112.742 86.0896 -112.742 102.599 -163.661 86.0896 -163.661 -124.209 GPRESSURE: 46955000 -85.8497 -218.783 102.905 -160.097 185.23 -63.4521 50.4874 -80.737 -197.766 PRESSAVG: 46955000 -38.932 4.19126 -21.4312 4.19126 19.6414 3.10358 -21.4312 3.10358 -16.8144 GPRESSAVG: 46955000 -39.4584 4.14224 -21.7535 4.55366 20.4692 3.46389 -22.118 2.77015 -16.2789 TIMING: 46955000 CPU: 76668.9, 0.00936815/step Wall: 76668.9, 0.00936815/step, 7.92389 hours remaining, 3926.589844 MB of memory 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 1906.8351 10444.4566 6889.0269 89.6380 -81089.8052 333.7261 0.0000 0.0000 24217.9602 -37208.1624 307.7650 -61426.1226 -37031.2599 310.5976 -48.3612 -32.7954 350991.5967 -12.0350 -11.7560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46955000 PRESSURE: 46955500 -190.182 247.333 70.1879 247.333 -328.373 268.049 70.1879 268.049 -346.3 GPRESSURE: 46955500 -89.1773 180.386 -36.1722 130.593 -327.885 225.599 32.0273 259.475 -399.27 PRESSAVG: 46955500 -9.8443 46.9126 44.533 46.9126 4.20809 52.0974 44.533 52.0974 28.7027 GPRESSAVG: 46955500 -9.31905 48.3709 45.2902 44.7897 7.11632 51.4931 46.7746 53.0006 26.8281 TIMING: 46955500 CPU: 76673.5, 0.00921964/step Wall: 76673.5, 0.00921964/step, 7.797 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46955500 1933.1517 10517.1570 6904.0583 95.8984 -80998.2743 327.5341 0.0000 0.0000 24208.1565 -37012.3184 307.6404 -61220.4749 -36836.7882 310.0624 -288.2850 -272.1106 350691.9798 7.6888 8.2085 PRESSURE: 46956000 -654.746 -17.4097 -49.1376 -17.4097 393.952 -452.094 -49.1376 -452.094 289.519 GPRESSURE: 46956000 -545.741 -67.9716 -108.803 -34.9176 395.282 -440.676 -51.194 -358.704 237.233 PRESSAVG: 46956000 -4.06608 12.4763 40.4536 12.4763 -5.48599 29.7041 40.4536 29.7041 -3.73822 GPRESSAVG: 46956000 -3.70497 13.0393 43.0245 13.9831 -4.38391 30.0882 40.396 27.4384 -5.74368 TIMING: 46956000 CPU: 76678.1, 0.0092156/step Wall: 76678.1, 0.0092156/step, 7.7923 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46956000 1891.0643 10352.3762 6876.1355 99.1994 -81414.0956 673.3952 0.0000 0.0000 24445.6680 -37076.2570 310.6587 -61521.9250 -36895.4074 310.0510 9.5753 28.9246 350727.5692 -4.4301 -4.6109 LDB: ============= START OF LOAD BALANCING ============== 76681.5 LDB: ============== END OF LOAD BALANCING =============== 76681.5 LDB: =============== DONE WITH MIGRATION ================ 76681.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76681.8 LDB: Largest compute 454 load 0.042301 is 12.9% of average load 0.327815 LDB: Average compute 0.011213 is 3.4% of average load 0.327815 LDB: TIME 76681.8 LOAD: AVG 0.327815 MAX 0.356232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76681.8 LOAD: AVG 0.327815 MAX 0.356232 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76681.9 LOAD: AVG 0.327815 MAX 0.345355 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76681.9 LDB: =============== DONE WITH MIGRATION ================ 76681.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46956500 -233.306 307.193 -195.276 307.193 -78.4158 -290.006 -195.276 -290.006 -412.114 GPRESSURE: 46956500 -126.74 33.3396 -111.696 571.157 -131.839 -347.371 -165.916 -59.9601 -475.707 PRESSAVG: 46956500 -12.501 68.204 36.7637 68.204 -59.6789 4.09354 36.7637 4.09354 -17.6944 GPRESSAVG: 46956500 -11.4002 65.5705 36.5401 66.5153 -59.4793 3.65214 38.472 3.30574 -18.9443 TIMING: 46956500 CPU: 76682.7, 0.00926751/step Wall: 76682.7, 0.00926751/step, 7.83491 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46956500 1918.1195 10526.0796 6841.4059 94.3638 -81239.3516 505.2485 0.0000 0.0000 24185.3914 -37168.7429 307.3511 -61354.1343 -37000.3696 309.2954 -241.2786 -244.7621 350432.3332 -29.9581 -29.9413 PRESSURE: 46957000 -37.7139 311.453 -80.7709 311.453 116.488 105.858 -80.7709 105.858 -350.608 GPRESSURE: 46957000 64.2051 263.915 -136.854 212.409 -6.87442 81.7143 83.4526 68.3852 -303.051 PRESSAVG: 46957000 -43.4342 39.3899 2.3026 39.3899 12.7338 10.9345 2.3026 10.9345 -11.3727 GPRESSAVG: 46957000 -44.6534 40.1744 2.57638 40.0539 12.8763 8.94819 1.40475 12.0783 -12.1622 TIMING: 46957000 CPU: 76687.4, 0.00927461/step Wall: 76687.4, 0.00927461/step, 7.83962 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46957000 1962.5238 10546.5346 6896.0976 101.5915 -81390.3011 698.2419 0.0000 0.0000 24460.6140 -36724.6976 310.8487 -61185.3116 -36550.1459 310.1682 -90.6113 -81.9067 350391.9196 -14.0244 -14.6464 PRESSURE: 46957500 -330.155 -646.595 -246.11 -646.595 -118.326 -32.5211 -246.11 -32.5211 -589.957 GPRESSURE: 46957500 -359.33 -474.542 -251.245 -424.255 -96.0547 22.9986 -314.079 -126.531 -496.742 PRESSAVG: 46957500 5.1743 -42.061 -11.5614 -42.061 50.579 -50.5922 -11.5614 -50.5922 24.6706 GPRESSAVG: 46957500 3.5035 -41.6522 -11.7271 -41.6614 50.5896 -51.9557 -13.1902 -52.6048 25.373 TIMING: 46957500 CPU: 76692, 0.00925174/step Wall: 76692, 0.00925174/step, 7.819 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46957500 1899.9495 10431.5070 6885.0446 88.8548 -80963.4798 346.1496 0.0000 0.0000 24507.0100 -36804.9643 311.4383 -61311.9743 -36622.8523 311.7890 -346.1461 -317.3758 349902.7432 26.8080 26.4887 LDB: ============= START OF LOAD BALANCING ============== 76696.3 LDB: ============== END OF LOAD BALANCING =============== 76696.3 LDB: =============== DONE WITH MIGRATION ================ 76696.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76696.7 LDB: Largest compute 238 load 0.042517 is 12.9% of average load 0.329469 LDB: Average compute 0.011213 is 3.4% of average load 0.329469 LDB: TIME 76696.7 LOAD: AVG 0.329469 MAX 0.360307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76696.7 LOAD: AVG 0.329469 MAX 0.360307 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76696.7 LOAD: AVG 0.329469 MAX 0.347246 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76696.7 LDB: =============== DONE WITH MIGRATION ================ 76696.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46958000 -218.375 -201.056 197.112 -201.056 -384.475 -86.8639 197.112 -86.8639 258.77 GPRESSURE: 46958000 -136.879 -318.541 218.48 -159.4 -316.256 -120.465 165.361 -150.678 169.087 PRESSAVG: 46958000 39.444 -52.9725 -29.6511 -52.9725 -24.8342 -28.8446 -29.6511 -28.8446 -2.32358 GPRESSAVG: 46958000 38.6665 -56.5359 -30.0596 -50.7543 -24.506 -30.1186 -28.0636 -27.2957 -2.04161 TIMING: 46958000 CPU: 76696.6, 0.00929927/step Wall: 76696.6, 0.00929927/step, 7.85789 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46958000 1892.4133 10521.6107 6930.7101 81.3687 -81184.3166 466.5795 0.0000 0.0000 24387.0729 -36904.5613 309.9141 -61291.6342 -36731.3228 311.6195 -114.6935 -94.6825 350618.3756 4.0954 4.0396 PRESSURE: 46958500 -578.155 108.238 309.26 108.238 191.151 53.8442 309.26 53.8442 -181.109 GPRESSURE: 46958500 -457.975 74.3649 237.122 -4.65004 169.619 43.0056 355.047 111.947 -225.391 PRESSAVG: 46958500 60.2942 38.5012 -1.43619 38.5012 -51.1926 -9.90783 -1.43619 -9.90783 18.696 GPRESSAVG: 46958500 59.9728 41.5152 -1.28982 37.0309 -51.3028 -9.81191 -0.0765516 -9.27338 18.3498 TIMING: 46958500 CPU: 76701.2, 0.00919122/step Wall: 76701.2, 0.00919122/step, 7.7653 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46958500 1932.8333 10401.1724 6906.5751 75.2999 -81585.0809 763.8400 0.0000 0.0000 24653.0361 -36852.3242 313.2940 -61505.3603 -36672.2129 310.7116 -189.3709 -171.2490 350254.1666 9.2659 9.0066 PRESSURE: 46959000 3.63064 145.819 -311.23 145.819 -429.016 143.095 -311.23 143.095 340.949 GPRESSURE: 46959000 -64.637 72.5048 -159.33 111.698 -280.127 315.755 -396.761 216.509 370.468 PRESSAVG: 46959000 45.229 36.4419 42.5795 36.4419 -87.4527 -34.7495 42.5795 -34.7495 -0.226619 GPRESSAVG: 46959000 44.0572 37.013 42.7529 35.0247 -86.6792 -35.3198 42.3143 -35.4258 0.0518205 TIMING: 46959000 CPU: 76705.8, 0.00920508/step Wall: 76705.8, 0.00920508/step, 7.77574 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46959000 1963.1124 10398.7876 6852.0350 89.0812 -81620.8116 916.7749 0.0000 0.0000 24617.6066 -36783.4139 312.8437 -61401.0204 -36610.7407 311.4664 -28.1452 8.5679 351114.2598 -14.1501 -14.1901 LDB: ============= START OF LOAD BALANCING ============== 76711.1 LDB: ============== END OF LOAD BALANCING =============== 76711.1 LDB: =============== DONE WITH MIGRATION ================ 76711.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76711.5 LDB: Largest compute 3084 load 0.041717 is 12.7% of average load 0.328708 LDB: Average compute 0.011190 is 3.4% of average load 0.328708 LDB: TIME 76711.5 LOAD: AVG 0.328708 MAX 0.359651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76711.5 LOAD: AVG 0.328708 MAX 0.359651 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76711.5 LOAD: AVG 0.328708 MAX 0.346458 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76711.5 LDB: =============== DONE WITH MIGRATION ================ 76711.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46959500 319.204 163.686 -154.417 163.686 722.701 13.3117 -154.417 13.3117 481.045 GPRESSURE: 46959500 378.137 273.161 -172.605 120.588 782.325 40.7195 -8.50393 24.9683 486.316 PRESSAVG: 46959500 0.800555 104.49 -36.8003 104.49 30.6083 -5.32388 -36.8003 -5.32388 -18.8512 GPRESSAVG: 46959500 1.75327 103.442 -34.6224 106.372 30.1127 -6.16235 -36.8116 -6.53698 -17.337 TIMING: 46959500 CPU: 76710.5, 0.00929373/step Wall: 76710.5, 0.00929373/step, 7.84933 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46959500 1845.8712 10401.0472 6890.7821 89.1747 -81458.2964 720.5736 0.0000 0.0000 24668.5247 -36842.3229 313.4908 -61510.8476 -36662.0059 310.8427 507.6498 548.9257 350544.0308 4.1859 4.8430 PRESSURE: 46960000 -190.722 -275.452 -10.2955 -275.452 12.205 -73.106 -10.2955 -73.106 862.41 GPRESSURE: 46960000 -225.713 -163.502 185.408 -359.082 112.346 -0.664626 -113.486 -84.9036 805.888 PRESSAVG: 46960000 12.4468 57.7811 -38.3513 57.7811 26.2553 42.6125 -38.3513 42.6125 12.9957 GPRESSAVG: 46960000 12.2699 59.2357 -38.9618 59.5856 25.5616 44.5391 -39.2084 42.1857 13.7659 TIMING: 46960000 CPU: 76715.1, 0.00922743/step Wall: 76715.1, 0.00922743/step, 7.79205 hours remaining, 3926.589844 MB of memory 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 1873.7764 10463.6326 6865.6389 88.9275 -81323.6614 723.1977 0.0000 0.0000 24274.5522 -37033.9362 308.4842 -61308.4885 -36858.1055 310.5751 227.9646 230.8405 350693.0953 17.2326 17.1991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46960000 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: 46960500 -259.28 -295.251 -3.78808 -295.251 329.815 452.881 -3.78808 452.881 531.141 GPRESSURE: 46960500 -322.215 -184.367 104.885 -81.5436 447.173 513.874 12.8979 525.755 539.742 PRESSAVG: 46960500 14.3704 -3.67356 30.2413 -3.67356 22.4896 28.1326 30.2413 28.1326 12.4307 GPRESSAVG: 46960500 13.8421 -5.48404 30.3731 -1.81039 23.4183 27.3098 30.2561 28.9778 11.7497 TIMING: 46960500 CPU: 76719.8, 0.00933997/step Wall: 76719.8, 0.00933997/step, 7.88579 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46960500 1872.4642 10539.5308 6862.7065 88.3864 -81377.3690 678.2697 0.0000 0.0000 24301.6769 -37034.3345 308.8289 -61336.0114 -36862.9283 309.9826 200.5586 221.5663 349933.1497 16.4302 16.3367 LDB: ============= START OF LOAD BALANCING ============== 76725.9 LDB: ============== END OF LOAD BALANCING =============== 76725.9 LDB: =============== DONE WITH MIGRATION ================ 76725.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76726.3 LDB: Largest compute 304 load 0.043597 is 13.3% of average load 0.328961 LDB: Average compute 0.011219 is 3.4% of average load 0.328961 LDB: TIME 76726.3 LOAD: AVG 0.328961 MAX 0.355036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76726.3 LOAD: AVG 0.328961 MAX 0.355036 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76726.3 LOAD: AVG 0.328961 MAX 0.346457 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76726.3 LDB: =============== DONE WITH MIGRATION ================ 76726.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46961000 -112.8 -145.538 83.3315 -145.538 -92.3626 -37.8555 83.3315 -37.8555 -272.313 GPRESSURE: 46961000 -100.144 -141.737 105.89 -50.0201 48.5643 55.6444 142.592 -33.8103 -407.822 PRESSAVG: 46961000 -24.6271 12.3096 10.7507 12.3096 62.8942 43.5978 10.7507 43.5978 23.8115 GPRESSAVG: 46961000 -23.8554 11.8725 8.24944 11.482 61.4198 43.9614 11.301 43.4658 23.228 TIMING: 46961000 CPU: 76724.4, 0.00927676/step Wall: 76724.4, 0.00927676/step, 7.83113 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46961000 1884.2673 10520.9243 6913.0321 100.3091 -81266.2495 483.6195 0.0000 0.0000 24341.0370 -37023.0602 309.3291 -61364.0972 -36852.1676 309.7066 -159.1586 -153.1338 349975.1448 20.6929 20.2641 PRESSURE: 46961500 200.319 145.69 367.696 145.69 139.085 -183.809 367.696 -183.809 -470.184 GPRESSURE: 46961500 253.553 138.136 119.055 -27.7552 226.201 -70.4289 390.716 -300.398 -605.717 PRESSAVG: 46961500 -43.7528 74.7176 -41.3364 74.7176 18.8032 3.08253 -41.3364 3.08253 -3.70227 GPRESSAVG: 46961500 -43.9867 72.3627 -42.1439 74.847 17.6031 1.13606 -40.2415 4.3773 -3.82821 TIMING: 46961500 CPU: 76729, 0.00922534/step Wall: 76729, 0.00922534/step, 7.78644 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46961500 1941.9009 10575.1981 6906.5957 89.3158 -81626.2239 626.8479 0.0000 0.0000 24376.1779 -37110.1876 309.7756 -61486.3655 -36930.5533 309.7677 -43.5937 -41.9877 350048.7676 -9.5506 -10.0706 PRESSURE: 46962000 -257.964 26.9723 130.382 26.9723 -351.138 -127.438 130.382 -127.438 177.588 GPRESSURE: 46962000 -147.874 -10.2607 -17.5696 53.3062 -419.431 -118.236 23.9327 -29.9436 189.073 PRESSAVG: 46962000 11.8298 89.447 -13.7312 89.447 -13.8831 11.5552 -13.7312 11.5552 -19.4338 GPRESSAVG: 46962000 10.6871 90.3666 -12.2289 90.4098 -13.8394 11.7515 -13.1308 10.6873 -17.4715 TIMING: 46962000 CPU: 76733.6, 0.00921043/step Wall: 76733.6, 0.00921043/step, 7.77258 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46962000 1916.9041 10378.6862 6886.1239 87.7242 -81056.1245 399.6077 0.0000 0.0000 24534.9735 -36852.1051 311.7936 -61387.0785 -36674.1604 310.2759 -143.8378 -126.0774 349971.1640 -7.1624 -6.8746 PRESSURE: 46962500 177.784 80.2102 -405.952 80.2102 49.6448 -111.265 -405.952 -111.265 -321.898 GPRESSURE: 46962500 296.999 -78.1828 -276.924 77.2981 -30.5612 -187.812 -323.669 8.44876 -294.377 PRESSAVG: 46962500 -0.947817 32.9785 -1.64077 32.9785 9.9684 -51.3755 -1.64077 -51.3755 -16.3493 GPRESSAVG: 46962500 -1.7662 34.5755 0.323274 31.0848 8.29219 -50.2375 -3.25327 -51.9318 -16.8232 TIMING: 46962500 CPU: 76738.3, 0.00925402/step Wall: 76738.3, 0.00925402/step, 7.80808 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46962500 1855.9684 10313.4762 6907.7568 94.2813 -81053.8361 477.9682 0.0000 0.0000 24534.5700 -36869.8153 311.7885 -61404.3853 -36691.8799 311.1229 -31.4899 -9.3128 350270.1325 -2.4429 -3.4324 LDB: ============= START OF LOAD BALANCING ============== 76740.7 LDB: ============== END OF LOAD BALANCING =============== 76740.7 LDB: =============== DONE WITH MIGRATION ================ 76740.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76741.1 LDB: Largest compute 3084 load 0.043936 is 13.3% of average load 0.329863 LDB: Average compute 0.011237 is 3.4% of average load 0.329863 LDB: TIME 76741.1 LOAD: AVG 0.329863 MAX 0.354962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76741.1 LOAD: AVG 0.329863 MAX 0.354962 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76741.1 LOAD: AVG 0.329863 MAX 0.347795 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76741.1 LDB: =============== DONE WITH MIGRATION ================ 76741.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46963000 -77.844 35.699 60.2226 35.699 -98.8033 -85.0672 60.2226 -85.0672 -473.235 GPRESSURE: 46963000 -129.967 -20.4271 110.674 21.6398 -165.196 -184.133 -63.0654 -133.721 -386.344 PRESSAVG: 46963000 5.33097 13.2408 1.95947 13.2408 52.9798 1.6071 1.95947 1.6071 21.5886 GPRESSAVG: 46963000 5.23129 15.2558 2.45918 13.2603 53.1956 0.843126 2.80321 1.0791 22.5773 TIMING: 46963000 CPU: 76742.9, 0.00923443/step Wall: 76742.9, 0.00923444/step, 7.79027 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46963000 1944.0750 10483.4413 6911.9424 95.4562 -81158.9957 467.5769 0.0000 0.0000 24346.3770 -36910.1268 309.3969 -61256.5038 -36740.8936 310.9360 -216.6276 -227.1687 350290.9469 26.6331 27.0014 PRESSURE: 46963500 -21.2574 -110.006 -65.9934 -110.006 405.152 -14.8461 -65.9934 -14.8461 182.209 GPRESSURE: 46963500 81.8878 -78.9201 16.2757 17.5179 374.047 128.616 -105.792 -52.2482 193.026 PRESSAVG: 46963500 29.7799 75.0505 20.3965 75.0505 2.33433 -14.5275 20.3965 -14.5275 27.0689 GPRESSAVG: 46963500 31.6338 75.2826 20.6086 75.6912 1.8815 -14.9616 19.6246 -12.955 28.0255 TIMING: 46963500 CPU: 76747.5, 0.00920733/step Wall: 76747.5, 0.00920733/step, 7.76613 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46963500 1904.3941 10541.4670 6930.4571 84.5573 -81362.6950 711.5703 0.0000 0.0000 24546.1345 -36644.1147 311.9355 -61190.2492 -36467.9265 311.1615 188.7011 216.3201 350221.0513 19.7277 20.5136 PRESSURE: 46964000 -216.978 405.84 384.914 405.84 -193.207 77.4853 384.914 77.4853 -14.4808 GPRESSURE: 46964000 -178.282 451.245 488.384 249.426 -164.349 95.0694 249.47 -28.0149 -41.76 PRESSAVG: 46964000 -22.7779 87.8676 17.325 87.8676 1.66675 38.7491 17.325 38.7491 -12.0969 GPRESSAVG: 46964000 -21.1463 86.2469 16.619 85.7689 0.403367 38.2228 17.0719 39.5207 -12.135 TIMING: 46964000 CPU: 76752.1, 0.0092476/step Wall: 76752.1, 0.0092476/step, 7.79881 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46964000 1900.2395 10425.4774 6828.3758 86.2867 -81056.9436 410.9145 0.0000 0.0000 24553.6348 -36852.0149 312.0308 -61405.6497 -36666.6592 311.1933 -141.5552 -128.1304 351834.1962 -11.0694 -10.9593 LDB: ============= START OF LOAD BALANCING ============== 76755.5 LDB: ============== END OF LOAD BALANCING =============== 76755.5 LDB: =============== DONE WITH MIGRATION ================ 76755.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76755.9 LDB: Largest compute 732 load 0.044594 is 13.7% of average load 0.326587 LDB: Average compute 0.011183 is 3.4% of average load 0.326587 LDB: TIME 76755.9 LOAD: AVG 0.326587 MAX 0.348926 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76755.9 LOAD: AVG 0.326587 MAX 0.348926 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76755.9 LOAD: AVG 0.326587 MAX 0.34426 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76755.9 LDB: =============== DONE WITH MIGRATION ================ 76755.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46964500 765.527 -111.351 261.261 -111.351 113.374 313.962 261.261 313.962 214.793 GPRESSURE: 46964500 671.254 -144.604 243.554 -166.046 138.896 340.105 128.196 384.535 302.22 PRESSAVG: 46964500 -19.1975 28.6432 -26.1641 28.6432 25.8498 49.0951 -26.1641 49.0951 32.9417 GPRESSAVG: 46964500 -19.4614 28.4298 -27.4009 30.4059 27.4445 48.4354 -25.3624 50.4877 31.352 TIMING: 46964500 CPU: 76756.7, 0.00922845/step Wall: 76756.7, 0.00922845/step, 7.78138 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46964500 1873.8098 10511.0667 6887.2989 92.4686 -81259.4932 575.6192 0.0000 0.0000 24438.8138 -36880.4161 310.5716 -61319.2300 -36701.1730 310.3309 364.5648 370.7898 351237.6481 13.1980 13.1117 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 -390.196 161.433 90.6156 161.433 -68.4583 -151.256 90.6156 -151.256 125.523 GPRESSURE: 46965000 -327.515 -36.303 138.775 274.189 -35.5841 -162.852 -45.4888 -182.2 61.6057 PRESSAVG: 46965000 8.95928 -9.68808 26.0916 -9.68808 2.5239 8.89415 26.0916 8.89415 -1.85777 GPRESSAVG: 46965000 8.08926 -12.0374 27.1009 -7.8897 1.84301 8.63387 27.307 11.7592 -2.2528 TIMING: 46965000 CPU: 76761.4, 0.00927071/step Wall: 76761.4, 0.00927071/step, 7.81573 hours remaining, 3926.589844 MB of memory 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 1914.3302 10438.1616 6906.5118 92.5062 -81088.7108 531.7091 0.0000 0.0000 24273.4750 -36932.0169 308.4705 -61205.4919 -36758.2616 310.4975 -111.0437 -100.4977 350976.3982 3.2085 2.5598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46965000 PRESSURE: 46965500 -111.477 -46.1635 -133.672 -46.1635 -153.458 -80.75 -133.672 -80.75 -650.092 GPRESSURE: 46965500 -64.6612 -9.74445 -239.235 -87.8548 -277.929 -202.438 -111.279 -50.7467 -577.758 PRESSAVG: 46965500 6.06368 20.0296 -28.8175 20.0296 -21.6842 -49.6935 -28.8175 -49.6935 -13.4184 GPRESSAVG: 46965500 5.18555 21.2971 -27.4918 17.2462 -20.4522 -47.9404 -27.9151 -49.3042 -13.1159 TIMING: 46965500 CPU: 76766, 0.00927054/step Wall: 76766, 0.00927054/step, 7.81429 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46965500 1894.2516 10358.1037 6919.6499 93.8001 -80803.1725 196.1219 0.0000 0.0000 24488.6270 -36852.6184 311.2047 -61341.2454 -36669.3541 310.8470 -305.0091 -306.7827 350976.9537 -9.6796 -9.4609 LDB: ============= START OF LOAD BALANCING ============== 76770.3 LDB: ============== END OF LOAD BALANCING =============== 76770.3 LDB: =============== DONE WITH MIGRATION ================ 76770.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76770.7 LDB: Largest compute 3083 load 0.042507 is 12.9% of average load 0.328477 LDB: Average compute 0.011234 is 3.4% of average load 0.328477 LDB: TIME 76770.7 LOAD: AVG 0.328477 MAX 0.356025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76770.7 LOAD: AVG 0.328477 MAX 0.356025 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76770.7 LOAD: AVG 0.328477 MAX 0.346265 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76770.7 LDB: =============== DONE WITH MIGRATION ================ 76770.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46966000 120.76 183.988 -313.351 183.988 98.8024 -34.8235 -313.351 -34.8235 -5.06586 GPRESSURE: 46966000 142.728 231.359 -367.895 67.6585 162.388 -139.867 -104.949 9.94259 -3.04902 PRESSAVG: 46966000 49.6991 13.2779 -41.3176 13.2779 -28.4049 10.1514 -41.3176 10.1514 21.1557 GPRESSAVG: 46966000 49.6974 11.5199 -42.2535 16.7148 -27.7283 9.39015 -42.347 9.8092 22.3121 TIMING: 46966000 CPU: 76770.6, 0.00929084/step Wall: 76770.6, 0.00929084/step, 7.83011 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46966000 1886.4164 10459.5112 6896.4500 93.3565 -81392.7021 651.2621 0.0000 0.0000 24475.3125 -36930.3933 311.0355 -61405.7058 -36749.2825 311.8090 71.4987 100.6891 350337.4809 14.1500 14.7604 PRESSURE: 46966500 -444.267 244.494 6.48035 244.494 46.7551 116.778 6.48035 116.778 614.859 GPRESSURE: 46966500 -428.858 189.885 38.0519 395.612 130.593 71.2211 127.452 170.969 585.464 PRESSAVG: 46966500 61.0176 67.5757 58.0522 67.5757 -32.0929 -20.3805 58.0522 -20.3805 -15.406 GPRESSAVG: 46966500 59.2792 67.7415 59.9979 68.2494 -31.4126 -19.6341 57.5713 -19.2963 -15.1412 TIMING: 46966500 CPU: 76775.2, 0.0092271/step Wall: 76775.2, 0.0092271/step, 7.77511 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46966500 1916.7319 10433.3373 6865.1216 80.5629 -81478.1488 604.2792 0.0000 0.0000 24475.0870 -37103.0289 311.0326 -61578.1159 -36924.8856 311.4617 72.4491 95.7331 349471.8581 4.5063 4.2418 PRESSURE: 46967000 -188.14 -133.867 219.12 -133.867 -755.81 119.667 219.12 119.667 94.599 GPRESSURE: 46967000 -121.816 -214.066 128.436 -201.058 -702.369 44.9099 290.53 161.607 78.8845 PRESSAVG: 46967000 62.7547 81.111 48.2389 81.111 -29.3351 13.2745 48.2389 13.2745 32.3056 GPRESSAVG: 46967000 64.4382 82.1947 47.3915 79.1877 -28.9772 12.7858 48.7856 11.495 32.7106 TIMING: 46967000 CPU: 76779.9, 0.00927538/step Wall: 76779.9, 0.00927538/step, 7.81451 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46967000 1847.4775 10492.4745 6855.0138 92.5447 -81178.3991 349.0736 0.0000 0.0000 24550.7894 -36991.0256 311.9946 -61541.8149 -36806.4614 310.7908 -283.1170 -248.4337 350129.0908 21.9084 22.7239 LDB: ============= START OF LOAD BALANCING ============== 76785.1 LDB: ============== END OF LOAD BALANCING =============== 76785.1 LDB: =============== DONE WITH MIGRATION ================ 76785.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76785.5 LDB: Largest compute 3083 load 0.048655 is 14.8% of average load 0.329631 LDB: Average compute 0.011268 is 3.4% of average load 0.329631 LDB: TIME 76785.5 LOAD: AVG 0.329631 MAX 0.361892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76785.5 LOAD: AVG 0.329631 MAX 0.361892 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76785.5 LOAD: AVG 0.329631 MAX 0.347515 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76785.5 LDB: =============== DONE WITH MIGRATION ================ 76785.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46967500 -89.6019 171.116 43.8921 171.116 787.237 -260.645 43.8921 -260.645 143.105 GPRESSURE: 46967500 29.7074 209.179 30.4133 -69.4303 622.475 -86.8108 48.8007 -211.165 189.336 PRESSAVG: 46967500 -0.690024 49.7422 61.4165 49.7422 25.0609 26.7607 61.4165 26.7607 -10.2892 GPRESSAVG: 46967500 -2.37296 48.7144 60.9649 51.2389 26.3653 28.0374 61.6317 25.9887 -10.3593 TIMING: 46967500 CPU: 76784.5, 0.00927807/step Wall: 76784.5, 0.00927807/step, 7.81548 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46967500 1883.1392 10593.9287 6928.8872 88.9328 -81665.8828 540.0079 0.0000 0.0000 24500.4899 -37130.4971 311.3554 -61630.9870 -36959.1711 310.0931 280.2467 280.5062 349557.4688 4.6939 4.5443 PRESSURE: 46968000 433.13 -48.4236 363.133 -48.4236 344.906 17.8722 363.133 17.8722 154.904 GPRESSURE: 46968000 448.143 69.7782 213.736 -14.7544 371.052 -228.153 241.992 39.7846 99.375 PRESSAVG: 46968000 -14.8639 56.634 1.63411 56.634 69.6141 28.0121 1.63411 28.0121 0.412989 GPRESSAVG: 46968000 -15.2015 56.6846 3.02274 57.3775 71.8777 28.5999 1.38048 28.4166 -0.937715 TIMING: 46968000 CPU: 76789.1, 0.00925366/step Wall: 76789.1, 0.00925366/step, 7.79364 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46968000 1884.7013 10580.5012 6840.9193 93.9109 -81504.7797 720.5286 0.0000 0.0000 24429.4740 -36954.7443 310.4529 -61384.2183 -36776.7871 311.2480 310.9803 306.1900 347698.8883 18.3878 18.5795 PRESSURE: 46968500 471.437 -176.519 36.8641 -176.519 0.756752 100.875 36.8641 100.875 453.617 GPRESSURE: 46968500 375.726 -144.675 14.1807 57.8363 86.8255 -2.19604 -45.4224 118.096 507.935 PRESSAVG: 46968500 -48.6835 88.2067 -6.50653 88.2067 74.9482 50.6307 -6.50653 50.6307 -15.9359 GPRESSAVG: 46968500 -48.105 88.3208 -5.94488 86.649 76.2937 50.0536 -6.64053 50.9854 -15.0734 TIMING: 46968500 CPU: 76793.8, 0.00925093/step Wall: 76793.8, 0.00925093/step, 7.79006 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46968500 1925.4139 10416.0863 6929.7030 92.1834 -81464.1979 726.6268 0.0000 0.0000 24411.7669 -36962.4175 310.2279 -61374.1844 -36783.7001 311.5923 308.6035 323.4957 350502.0372 3.4429 4.3718 LDB: ============= START OF LOAD BALANCING ============== 76799.9 LDB: ============== END OF LOAD BALANCING =============== 76799.9 LDB: =============== DONE WITH MIGRATION ================ 76799.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76800.3 LDB: Largest compute 3084 load 0.044183 is 13.4% of average load 0.329532 LDB: Average compute 0.011249 is 3.4% of average load 0.329532 LDB: TIME 76800.3 LOAD: AVG 0.329532 MAX 0.353512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76800.3 LOAD: AVG 0.329532 MAX 0.353512 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76800.3 LOAD: AVG 0.329532 MAX 0.347036 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76800.3 LDB: =============== DONE WITH MIGRATION ================ 76800.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46969000 -499.132 -170.249 467.97 -170.249 -378.78 155.687 467.97 155.687 559.266 GPRESSURE: 46969000 -414.917 -294.891 461.465 21.7224 -329.265 68.0314 560.906 12.4894 497.291 PRESSAVG: 46969000 18.3755 -6.94303 17.4011 -6.94303 0.592819 41.4934 17.4011 41.4934 10.801 GPRESSAVG: 46969000 18.953 -5.18967 17.2157 -4.93993 0.0958804 41.2333 16.4376 40.8362 9.71777 TIMING: 46969000 CPU: 76798.4, 0.009246/step Wall: 76798.4, 0.009246/step, 7.78462 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46969000 1951.0319 10427.7721 6887.7721 90.4803 -81359.8772 459.4311 0.0000 0.0000 24303.2929 -37240.0968 308.8494 -61543.3897 -37068.7628 309.9313 -106.2151 -82.2973 348990.8369 9.9231 9.5889 PRESSURE: 46969500 98.1842 -161.224 256.223 -161.224 -250.117 31.2425 256.223 31.2425 -51.5485 GPRESSURE: 46969500 97.5099 -115.81 135.657 -288.33 -219.754 16.9488 242.048 -3.66361 35.6222 PRESSAVG: 46969500 -43.1936 -20.4243 29.0226 -20.4243 32.0436 13.2119 29.0226 13.2119 26.8102 GPRESSAVG: 46969500 -42.7345 -19.7419 29.3522 -19.6025 31.9064 12.4886 31.2292 13.7097 27.0537 TIMING: 46969500 CPU: 76803, 0.00924496/step Wall: 76803, 0.00924496/step, 7.78246 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46969500 1919.5305 10498.4585 6899.9488 78.7774 -81140.0335 455.8514 0.0000 0.0000 24399.1334 -36888.3334 310.0674 -61287.4668 -36720.4859 309.0792 -67.8272 -28.8739 350700.2353 5.2200 5.4085 WRITING COORDINATES TO DCD FILE AT STEP 46970000 WRITING COORDINATES TO RESTART FILE AT STEP 46970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46970000 -228.036 -97.1691 354.811 -97.1691 -207.488 -23.334 354.811 -23.334 -933.421 GPRESSURE: 46970000 -229.727 -113.918 110.867 177.31 -260.387 -27.2413 305.274 71.8278 -911.378 PRESSAVG: 46970000 -3.23413 5.5952 34.2488 5.5952 54.9912 24.5225 34.2488 24.5225 0.0445374 GPRESSAVG: 46970000 -3.6573 6.64541 35.9595 3.65514 55.3836 23.9468 32.2394 26.6617 -0.21075 TIMING: 46970000 CPU: 76807.7, 0.00928856/step Wall: 76807.7, 0.00928856/step, 7.81787 hours remaining, 3926.589844 MB of memory 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 1865.9136 10458.3155 6895.2084 85.1542 -80991.4498 225.9975 0.0000 0.0000 24450.2430 -37010.6176 310.7169 -61460.8606 -36828.6532 310.7643 -456.3149 -467.1639 350009.1592 17.2672 17.1719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46970000 PRESSURE: 46970500 -355.845 -115.267 -46.4803 -115.267 264.299 196.297 -46.4803 196.297 -182.563 GPRESSURE: 46970500 -273.938 -50.6157 -242.99 50.3356 206.103 270.293 -91.9621 161.009 -161.353 PRESSAVG: 46970500 83.2015 26.5022 21.0615 26.5022 -40.3156 -31.2039 21.0615 -31.2039 5.48092 GPRESSAVG: 46970500 82.9269 24.3061 18.9326 26.9231 -42.191 -28.8177 23.1849 -32.0245 4.30952 TIMING: 46970500 CPU: 76812.3, 0.00926404/step Wall: 76812.3, 0.00926404/step, 7.79595 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46970500 1869.1584 10389.5546 6904.3337 91.7840 -80987.8678 501.2279 0.0000 0.0000 24475.7195 -36756.0897 311.0406 -61231.8092 -36576.1734 310.9715 -91.3695 -76.3959 351449.4267 16.1223 15.0151 LDB: ============= START OF LOAD BALANCING ============== 76814.8 LDB: ============== END OF LOAD BALANCING =============== 76814.8 LDB: =============== DONE WITH MIGRATION ================ 76814.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76815.1 LDB: Largest compute 3084 load 0.043055 is 13.1% of average load 0.328533 LDB: Average compute 0.011185 is 3.4% of average load 0.328533 LDB: TIME 76815.1 LOAD: AVG 0.328533 MAX 0.350699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76815.1 LOAD: AVG 0.328533 MAX 0.350699 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76815.1 LOAD: AVG 0.328533 MAX 0.346059 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76815.1 LDB: =============== DONE WITH MIGRATION ================ 76815.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46971000 -108.519 243.082 -88.557 243.082 -211.296 95.2688 -88.557 95.2688 -358.59 GPRESSURE: 46971000 -111.935 237.042 -178.104 243.662 -271.858 30.395 -149.757 -3.99537 -237.985 PRESSAVG: 46971000 -19.7897 11.7429 23.6166 11.7429 8.38587 -27.6223 23.6166 -27.6223 -26.1494 GPRESSAVG: 46971000 -19.2108 12.4118 23.1819 13.9689 8.07246 -24.8096 21.1924 -28.156 -26.3125 TIMING: 46971000 CPU: 76816.9, 0.00924481/step Wall: 76816.9, 0.00924482/step, 7.77849 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46971000 1887.4708 10369.7556 6885.6494 88.4185 -81214.0069 633.3282 0.0000 0.0000 24379.6690 -36969.7155 309.8200 -61349.3845 -36796.3504 310.6810 -226.1351 -207.2594 351968.9032 -12.5177 -12.4836 PRESSURE: 46971500 -314.871 92.9427 239.556 92.9427 -54.7303 139.943 239.556 139.943 519.228 GPRESSURE: 46971500 -208.627 98.4059 177.748 121.171 -218.464 219.927 -44.6078 157.559 580.3 PRESSAVG: 46971500 4.75231 -9.3332 48.0806 -9.3332 -31.2425 62.7276 48.0806 62.7276 1.42432 GPRESSAVG: 46971500 3.49246 -6.26212 48.5829 -9.15196 -31.2923 61.2856 48.2059 63.8524 1.56329 TIMING: 46971500 CPU: 76821.6, 0.00926376/step Wall: 76821.6, 0.00926376/step, 7.79314 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46971500 1880.0785 10479.6363 6953.9164 104.7468 -81258.7117 567.2209 0.0000 0.0000 24499.7595 -36773.3534 311.3461 -61273.1129 -36595.6822 311.7123 49.8757 51.0698 351467.3783 -8.3553 -8.7455 PRESSURE: 46972000 120.251 -147.669 245.952 -147.669 -256.046 -304.523 245.952 -304.523 -191.238 GPRESSURE: 46972000 107.375 -331.194 201.963 -116.416 -192.103 -316.847 236.588 -187.679 -214.82 PRESSAVG: 46972000 51.0649 1.8984 -28.7763 1.8984 -32.1364 5.46996 -28.7763 5.46996 21.544 GPRESSAVG: 46972000 52.5583 0.207493 -28.8129 2.2868 -32.1287 6.61331 -28.5865 6.75426 21.1453 TIMING: 46972000 CPU: 76826.2, 0.00926177/step Wall: 76826.2, 0.00926177/step, 7.79018 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46972000 1908.4283 10488.9838 6823.6089 93.0367 -81180.4587 504.7359 0.0000 0.0000 24662.3850 -36699.2801 313.4128 -61361.6651 -36521.8362 312.8453 -109.0108 -99.8494 350469.3820 13.4909 13.8583 LDB: ============= START OF LOAD BALANCING ============== 76829.6 LDB: ============== END OF LOAD BALANCING =============== 76829.6 LDB: =============== DONE WITH MIGRATION ================ 76829.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76829.9 LDB: Largest compute 1040 load 0.046333 is 14.1% of average load 0.328146 LDB: Average compute 0.011198 is 3.4% of average load 0.328146 LDB: TIME 76829.9 LOAD: AVG 0.328146 MAX 0.349081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76830 LOAD: AVG 0.328146 MAX 0.349081 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76830 LOAD: AVG 0.328146 MAX 0.345891 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76830 LDB: =============== DONE WITH MIGRATION ================ 76830 Info: useSync: 1 useProxySync: 0 PRESSURE: 46972500 -127.013 180.146 88.0221 180.146 429.167 350.266 88.0221 350.266 172.506 GPRESSURE: 46972500 -47.9707 363.828 -50.4819 142.271 454.34 382.112 241.155 180.599 117.365 PRESSAVG: 46972500 11.4484 58.3771 25.5379 58.3771 -35.4057 15.3398 25.5379 15.3398 12.0453 GPRESSAVG: 46972500 10.2526 55.2816 23.9914 57.9646 -34.423 15.0297 23.7079 15.1471 11.6915 TIMING: 46972500 CPU: 76830.8, 0.00928109/step Wall: 76830.8, 0.00928109/step, 7.80514 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46972500 1868.9158 10330.8596 6887.5909 92.3131 -81208.4968 608.4900 0.0000 0.0000 24554.0609 -36866.2663 312.0362 -61420.3272 -36694.0269 311.1808 158.2201 174.5782 351375.3448 -3.9707 -4.1596 PRESSURE: 46973000 -310.291 110.349 -83.7832 110.349 -162.684 83.2039 -83.7832 83.2039 -92.3355 GPRESSURE: 46973000 -248.226 52.8314 161.421 228.221 -220.643 -41.9674 -200.635 202.305 -144.661 PRESSAVG: 46973000 83.1102 30.666 30.1483 30.666 -57.7376 49.7843 30.1483 49.7843 -22.9922 GPRESSAVG: 46973000 83.9847 30.2746 30.5381 31.1005 -56.4528 51.5254 32.5132 49.4012 -23.9258 TIMING: 46973000 CPU: 76835.5, 0.00930379/step Wall: 76835.5, 0.00930379/step, 7.82294 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46973000 1900.2535 10349.4234 6939.8320 83.1469 -81288.2265 591.8984 0.0000 0.0000 24184.2662 -37239.4061 307.3368 -61423.6723 -37060.5885 309.1210 -188.4371 -204.5101 351275.6528 0.7935 1.2020 PRESSURE: 46973500 -12.7494 145.395 190.02 145.395 431.037 -98.4863 190.02 -98.4863 628.452 GPRESSURE: 46973500 133.573 177.331 242.024 -45.4312 275.717 -106.389 98.7477 123.078 732.387 PRESSAVG: 46973500 72.2724 -15.4491 -2.1896 -15.4491 -69.889 70.6082 -2.1896 70.6082 0.142532 GPRESSAVG: 46973500 71.5583 -17.0241 -3.86873 -15.3575 -70.8158 72.3891 -1.69638 70.515 0.988505 TIMING: 46973500 CPU: 76840.1, 0.0092203/step Wall: 76840.1, 0.0092203/step, 7.75146 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46973500 1898.8304 10397.9369 6922.9564 76.4799 -81643.2011 822.7481 0.0000 0.0000 24385.7706 -37138.4787 309.8975 -61524.2493 -36965.9282 309.0889 348.9131 380.5588 349598.9772 0.8420 0.5770 LDB: ============= START OF LOAD BALANCING ============== 76844.4 LDB: ============== END OF LOAD BALANCING =============== 76844.4 LDB: =============== DONE WITH MIGRATION ================ 76844.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76844.8 LDB: Largest compute 3084 load 0.042512 is 12.9% of average load 0.329775 LDB: Average compute 0.011253 is 3.4% of average load 0.329775 LDB: TIME 76844.8 LOAD: AVG 0.329775 MAX 0.353014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76844.8 LOAD: AVG 0.329775 MAX 0.353014 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76844.8 LOAD: AVG 0.329775 MAX 0.347681 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76844.8 LDB: =============== DONE WITH MIGRATION ================ 76844.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46974000 511.423 109.233 -74.5173 109.233 89.8104 -42.8778 -74.5173 -42.8778 790.119 GPRESSURE: 46974000 410.069 9.37632 -283.772 213.807 340.346 71.0479 -159.705 25.877 649.426 PRESSAVG: 46974000 21.5625 23.0876 -22.2264 23.0876 -19.7401 4.36728 -22.2264 4.36728 18.1701 GPRESSAVG: 46974000 20.659 24.5884 -21.7553 22.5884 -20.924 3.9002 -24.8101 3.6925 16.9743 TIMING: 46974000 CPU: 76844.7, 0.00927701/step Wall: 76844.7, 0.00927701/step, 7.79784 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46974000 1893.3395 10266.5599 6934.1050 86.0943 -81517.1043 838.4803 0.0000 0.0000 24337.8478 -37160.6775 309.2885 -61498.5253 -36985.2904 309.1592 463.7841 466.6137 349947.6398 6.6641 5.5697 PRESSURE: 46974500 206.482 240.055 -149.76 240.055 -130.476 -18.2784 -149.76 -18.2784 413.965 GPRESSURE: 46974500 316.107 50.3775 -201.914 271.846 -58.0981 52.9809 -106.053 -63.6142 306.177 PRESSAVG: 46974500 42.0969 -11.764 -32.6057 -11.764 -114.311 -25.7473 -32.6057 -25.7473 -7.02575 GPRESSAVG: 46974500 43.3744 -10.7698 -35.029 -13.0486 -112.498 -26.6258 -28.3159 -27.3065 -7.87093 TIMING: 46974500 CPU: 76849.3, 0.00915883/step Wall: 76849.3, 0.00915883/step, 7.69724 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46974500 1913.9292 10364.2789 6971.0671 99.8725 -81478.4873 713.4144 0.0000 0.0000 24297.6656 -37118.2596 308.7779 -61415.9252 -36953.2858 308.7203 163.3237 188.0620 350275.8964 -26.4133 -25.6650 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 -368.483 295.03 207 295.03 -30.1388 355.202 207 355.202 -47.3516 GPRESSURE: 46975000 -401.877 505.393 62.2546 181.477 -33.6981 289.012 -11.4583 253.063 64.9868 PRESSAVG: 46975000 -35.7994 -24.0222 -11.3735 -24.0222 -24.3097 -19.7489 -11.3735 -19.7489 8.86321 GPRESSAVG: 46975000 -36.9789 -24.0028 -12.1516 -24.1435 -23.7863 -19.5281 -11.0347 -19.828 9.59285 TIMING: 46975000 CPU: 76853.9, 0.00922822/step Wall: 76853.9, 0.00922822/step, 7.75427 hours remaining, 3926.589844 MB of memory 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 1907.6201 10489.7692 6913.8588 102.0984 -81353.7576 748.1361 0.0000 0.0000 24354.7123 -36837.5629 309.5029 -61192.2752 -36655.2733 310.5570 -148.6579 -123.5293 351227.6274 -17.0820 -17.0574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46975000 LDB: ============= START OF LOAD BALANCING ============== 76859.2 LDB: ============== END OF LOAD BALANCING =============== 76859.2 LDB: =============== DONE WITH MIGRATION ================ 76859.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76859.5 LDB: Largest compute 1040 load 0.042413 is 12.9% of average load 0.329223 LDB: Average compute 0.011245 is 3.4% of average load 0.329223 LDB: TIME 76859.5 LOAD: AVG 0.329223 MAX 0.359062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76859.5 LOAD: AVG 0.329223 MAX 0.359062 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76859.5 LOAD: AVG 0.329223 MAX 0.346905 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76859.5 LDB: =============== DONE WITH MIGRATION ================ 76859.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46975500 698.397 3.82026 204.391 3.82026 18.339 -62.1201 204.391 -62.1201 301.567 GPRESSURE: 46975500 815.434 144.655 246.094 59.9685 178.374 -130.015 234.796 81.3782 85.7515 PRESSAVG: 46975500 82.7306 38.1818 28.7973 38.1818 -57.8081 33.2434 28.7973 33.2434 -13.8307 GPRESSAVG: 46975500 83.5247 38.0962 27.8474 39.1784 -57.7847 31.138 30.8274 33.9592 -13.5242 TIMING: 46975500 CPU: 76858.6, 0.00927745/step Wall: 76858.6, 0.00927745/step, 7.79434 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46975500 1901.8391 10431.8042 6861.8786 90.1541 -81823.8446 964.1370 0.0000 0.0000 24458.2557 -37115.7759 310.8187 -61574.0316 -36937.9544 310.6528 339.4344 359.8532 349818.8590 3.6972 4.0719 PRESSURE: 46976000 67.1042 -254.535 316.84 -254.535 763.673 311.946 316.84 311.946 382.76 GPRESSURE: 46976000 80.6222 -392.195 207.225 -167.526 688.499 60.8033 387.796 264.127 478.253 PRESSAVG: 46976000 45.6922 -2.30567 22.3469 -2.30567 -5.93821 -10.8511 22.3469 -10.8511 -20.3324 GPRESSAVG: 46976000 45.651 -2.63559 22.4358 -3.33273 -6.94819 -11.5503 22.0493 -11.1718 -18.0191 TIMING: 46976000 CPU: 76863.2, 0.00925143/step Wall: 76863.2, 0.00925143/step, 7.7712 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46976000 1903.6805 10391.3269 6849.4865 81.6684 -81298.6171 486.8864 0.0000 0.0000 24342.4428 -37243.1256 309.3469 -61585.5684 -37070.6992 309.4335 404.5123 415.7915 349236.4760 6.4739 6.8945 PRESSURE: 46976500 -180.175 134.214 -419.406 134.214 -161.705 386.933 -419.406 386.933 -83.6763 GPRESSURE: 46976500 8.8971 40.7928 -402.701 -137.047 -268.927 217.501 -317.145 292.226 -152.489 PRESSAVG: 46976500 9.64204 1.54487 1.28443 1.54487 30.777 33.2979 1.28443 33.2979 -18.7788 GPRESSAVG: 46976500 11.2588 3.42648 -0.247277 0.663038 32.0921 34.2397 0.979965 31.1214 -18.719 TIMING: 46976500 CPU: 76867.8, 0.00924765/step Wall: 76867.8, 0.00924765/step, 7.76674 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46976500 1892.5048 10443.3483 6894.9330 94.4499 -81266.6226 452.0884 0.0000 0.0000 24235.7077 -37253.5905 307.9905 -61489.2982 -37078.6445 309.4812 -141.8523 -137.5062 351528.9163 7.2134 8.2106 LDB: ============= START OF LOAD BALANCING ============== 76874 LDB: ============== END OF LOAD BALANCING =============== 76874 LDB: =============== DONE WITH MIGRATION ================ 76874 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76874.3 LDB: Largest compute 3084 load 0.044328 is 13.4% of average load 0.329736 LDB: Average compute 0.011215 is 3.4% of average load 0.329736 LDB: TIME 76874.3 LOAD: AVG 0.329736 MAX 0.359146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76874.4 LOAD: AVG 0.329736 MAX 0.359146 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76874.4 LOAD: AVG 0.329736 MAX 0.347597 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76874.4 LDB: =============== DONE WITH MIGRATION ================ 76874.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46977000 10.8531 -169.413 -53.5506 -169.413 22.1315 -130.462 -53.5506 -130.462 -282.751 GPRESSURE: 46977000 -90.2074 -154.958 27.135 -186.95 28.2705 23.2642 -51.9779 -156.267 -133.981 PRESSAVG: 46977000 57.1501 30.1068 -30.9661 30.1068 -33.879 32.6794 -30.9661 32.6794 -5.12432 GPRESSAVG: 46977000 55.8045 29.7858 -30.2794 28.9715 -33.2973 33.2092 -30.998 31.8726 -6.00836 TIMING: 46977000 CPU: 76872.4, 0.0092888/step Wall: 76872.4, 0.0092888/step, 7.80001 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46977000 1906.2074 10432.4615 6882.1399 75.5649 -81324.8403 559.3343 0.0000 0.0000 24400.7648 -37068.3675 310.0881 -61469.1322 -36877.7667 309.8762 -83.2555 -65.3060 350459.0588 6.0489 5.4996 PRESSURE: 46977500 -206.734 -38.0062 113.849 -38.0062 -142.43 31.647 113.849 31.647 -307.228 GPRESSURE: 46977500 -219.393 -252.973 33.1984 -23.1309 -91.8879 128.032 18.9213 36.6021 -306.711 PRESSAVG: 46977500 66.7156 64.3895 2.70609 64.3895 -14.5593 -15.0837 2.70609 -15.0837 -14.0094 GPRESSAVG: 46977500 67.9939 65.3608 2.54697 64.0018 -14.7855 -17.2685 2.45731 -14.8594 -15.7406 TIMING: 46977500 CPU: 76877.1, 0.00924621/step Wall: 76877.1, 0.00924621/step, 7.76296 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46977500 1887.8103 10371.8922 6834.0055 98.4899 -81308.4682 603.5839 0.0000 0.0000 24387.1898 -37125.4966 309.9156 -61512.6864 -36937.5985 309.3220 -218.7973 -205.9975 351228.3896 12.7156 12.4892 PRESSURE: 46978000 399.656 269.37 296.819 269.37 196.513 251.462 296.819 251.462 312.69 GPRESSURE: 46978000 356.403 331.974 315.662 244.824 216.486 216.882 250.078 27.3632 401.246 PRESSAVG: 46978000 -5.32841 -30.7598 20.3212 -30.7598 -41.3275 39.3742 20.3212 39.3742 10.4436 GPRESSAVG: 46978000 -7.19868 -30.9521 20.5779 -30.5014 -40.989 39.5085 20.2325 36.5483 9.91796 TIMING: 46978000 CPU: 76881.7, 0.00926567/step Wall: 76881.7, 0.00926566/step, 7.77801 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46978000 1856.8808 10341.6960 6852.8814 84.2916 -81571.2794 819.4919 0.0000 0.0000 24490.9754 -37125.0623 311.2345 -61616.0378 -36952.4289 309.4973 302.9529 324.7116 351422.6925 -12.0708 -12.7566 PRESSURE: 46978500 -556.481 195.345 352.073 195.345 205.149 -222.35 352.073 -222.35 127.487 GPRESSURE: 46978500 -413.117 72.3021 250.75 68.3226 183.077 -126.022 134.015 -204.322 27.8333 PRESSAVG: 46978500 0.497878 23.3729 29.1031 23.3729 17.7679 -17.5053 29.1031 -17.5053 -0.559257 GPRESSAVG: 46978500 1.21289 22.9085 26.352 24.9454 18.0521 -18.2966 29.8563 -16.3945 -1.59369 TIMING: 46978500 CPU: 76886.4, 0.00933164/step Wall: 76886.4, 0.00933164/step, 7.8321 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46978500 1908.4609 10506.5218 6818.4066 87.5907 -81237.0247 321.9899 0.0000 0.0000 24395.8157 -37198.2391 310.0252 -61594.0547 -37030.1592 310.3225 -74.6151 -67.4024 350411.8579 5.9022 5.8904 LDB: ============= START OF LOAD BALANCING ============== 76888.8 LDB: ============== END OF LOAD BALANCING =============== 76888.8 LDB: =============== DONE WITH MIGRATION ================ 76888.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76889.2 LDB: Largest compute 3084 load 0.044070 is 13.4% of average load 0.328856 LDB: Average compute 0.011218 is 3.4% of average load 0.328856 LDB: TIME 76889.2 LOAD: AVG 0.328856 MAX 0.355769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76889.2 LOAD: AVG 0.328856 MAX 0.355769 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76889.2 LOAD: AVG 0.328856 MAX 0.346134 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76889.2 LDB: =============== DONE WITH MIGRATION ================ 76889.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46979000 26.7814 38.0248 -37.5545 38.0248 350.612 -51.938 -37.5545 -51.938 379.859 GPRESSURE: 46979000 -123.361 51.883 -96.407 89.3897 544.983 -149.023 -9.32974 -208.663 422.634 PRESSAVG: 46979000 -39.3698 27.2129 11.6136 27.2129 73.4802 -8.68377 11.6136 -8.68377 18.6999 GPRESSAVG: 46979000 -39.2281 27.4546 11.8396 28.54 74.6721 -8.18668 12.0266 -9.82004 18.57 TIMING: 46979000 CPU: 76891, 0.00928627/step Wall: 76891, 0.00928627/step, 7.79273 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46979000 1947.9458 10394.6379 6774.1908 90.6976 -81545.8991 737.6829 0.0000 0.0000 24489.1007 -37111.6433 311.2107 -61600.7440 -36926.4500 310.1698 252.4174 281.4191 348972.3872 17.6034 18.0047 PRESSURE: 46979500 -224.103 50.8245 70.0496 50.8245 507.795 434.301 70.0496 434.301 -120.603 GPRESSURE: 46979500 -195.193 272.974 179.007 1.94418 439.637 499.178 39.3652 507.804 -50.5354 PRESSAVG: 46979500 -9.16689 74.0471 21.0209 74.0471 54.6375 -21.1094 21.0209 -21.1094 10.2404 GPRESSAVG: 46979500 -9.34059 73.3512 20.7712 73.1972 54.1281 -21.5472 20.256 -20.0591 10.2669 TIMING: 46979500 CPU: 76895.6, 0.00926146/step Wall: 76895.6, 0.00926146/step, 7.77062 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46979500 1908.7118 10356.7373 6871.4419 96.5278 -81576.1220 803.6132 0.0000 0.0000 24387.6373 -37151.4528 309.9213 -61539.0901 -36971.9780 311.0169 54.3632 64.6363 350415.5781 18.5703 18.3515 PRESSURE: 46980000 24.6177 -17.4212 -219.753 -17.4212 -387.173 -137.803 -219.753 -137.803 203.254 GPRESSURE: 46980000 59.4422 -285.247 -255.746 -164.598 -299.638 -303.053 -97.119 -15.0725 165.077 PRESSAVG: 46980000 -45.2091 -9.78934 11.0746 -9.78934 -24.8477 -27.4837 11.0746 -27.4837 -17.193 GPRESSAVG: 46980000 -46.2687 -8.91096 8.72618 -10.0675 -23.5008 -27.098 11.8797 -28.5099 -17.8017 TIMING: 46980000 CPU: 76900.3, 0.00928884/step Wall: 76900.3, 0.00928884/step, 7.7923 hours remaining, 3926.589844 MB of memory 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 1866.2772 10645.7763 6921.5914 86.5212 -81378.4379 482.1901 0.0000 0.0000 24440.4562 -36935.6256 310.5925 -61376.0818 -36756.6223 310.6277 -53.1006 -25.0397 350064.3563 -29.0833 -29.1904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46980000 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 LDB: ============= START OF LOAD BALANCING ============== 76903.7 LDB: ============== END OF LOAD BALANCING =============== 76903.7 LDB: =============== DONE WITH MIGRATION ================ 76903.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76904.1 LDB: Largest compute 3084 load 0.043833 is 13.3% of average load 0.329066 LDB: Average compute 0.011219 is 3.4% of average load 0.329066 LDB: TIME 76904.1 LOAD: AVG 0.329066 MAX 0.35916 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76904.1 LOAD: AVG 0.329066 MAX 0.35916 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76904.1 LOAD: AVG 0.329066 MAX 0.346787 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76904.1 LDB: =============== DONE WITH MIGRATION ================ 76904.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46980500 312.498 7.72624 -214.447 7.72624 253.276 -173.236 -214.447 -173.236 480.739 GPRESSURE: 46980500 194.227 253.033 -210.011 -87.2067 357.236 -181.903 -353.186 -238.227 561.508 PRESSAVG: 46980500 73.8051 9.50483 -7.48613 9.50483 -65.1687 -6.15589 -7.48613 -6.15589 -4.31133 GPRESSAVG: 46980500 73.4069 7.64789 -7.30871 9.3788 -64.1964 -6.99492 -9.49996 -5.48376 -3.42267 TIMING: 46980500 CPU: 76904.9, 0.00931591/step Wall: 76904.9, 0.00931591/step, 7.81372 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46980500 1893.5032 10492.6062 6911.2581 76.7938 -81871.8813 782.0274 0.0000 0.0000 24422.9291 -37292.7634 310.3698 -61715.6925 -37112.2721 310.6410 348.8377 370.9907 349370.6818 1.4417 1.9293 PRESSURE: 46981000 617.723 -251.838 54.62 -251.838 -111.675 -54.4419 54.62 -54.4419 50.2712 GPRESSURE: 46981000 496.077 -216.127 57.4689 -280.672 -64.9011 -54.5639 -115.82 92.9277 138.142 PRESSAVG: 46981000 -1.31933 14.796 -31.6985 14.796 -20.9651 14.7426 -31.6985 14.7426 -3.48593 GPRESSAVG: 46981000 -0.806324 14.3511 -31.0823 14.3313 -22.1681 13.6319 -30.6904 15.2515 -2.86191 TIMING: 46981000 CPU: 76909.6, 0.00926352/step Wall: 76909.6, 0.00926352/step, 7.76849 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46981000 1873.7056 10473.5533 6854.0391 83.9544 -81629.0508 705.6438 0.0000 0.0000 24504.9763 -37133.1785 311.4124 -61638.1548 -36959.1299 309.5843 185.4398 189.7725 350821.3788 -8.5901 -8.6121 PRESSURE: 46981500 278.493 -281.403 -18.2027 -281.403 -90.2931 220.95 -18.2027 220.95 168.015 GPRESSURE: 46981500 239.406 -450.938 -89.8778 -50.0962 -53.3411 241.745 -196.248 316.548 181.158 PRESSAVG: 46981500 20.606 -0.500547 -61.4538 -0.500547 -8.51968 35.4742 -61.4538 35.4742 -8.51755 GPRESSAVG: 46981500 20.5871 -3.49227 -60.9049 0.353328 -10.1698 34.9163 -62.5141 35.2768 -10.6115 TIMING: 46981500 CPU: 76914.2, 0.00929553/step Wall: 76914.2, 0.00929553/step, 7.79404 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46981500 1884.4955 10404.9167 6922.5481 91.0061 -81295.0013 588.5188 0.0000 0.0000 24547.2551 -36856.2610 311.9497 -61403.5161 -36685.0322 310.6769 118.7383 122.4074 350734.9364 1.1896 -0.0647 LDB: ============= START OF LOAD BALANCING ============== 76918.5 LDB: ============== END OF LOAD BALANCING =============== 76918.5 LDB: =============== DONE WITH MIGRATION ================ 76918.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76918.9 LDB: Largest compute 3083 load 0.043497 is 13.3% of average load 0.328040 LDB: Average compute 0.011195 is 3.4% of average load 0.328040 LDB: TIME 76918.9 LOAD: AVG 0.32804 MAX 0.356366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76918.9 LOAD: AVG 0.32804 MAX 0.356366 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76918.9 LOAD: AVG 0.32804 MAX 0.345322 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76918.9 LDB: =============== DONE WITH MIGRATION ================ 76918.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46982000 -326.671 334.93 127.462 334.93 79.1762 290.916 127.462 290.916 424.172 GPRESSURE: 46982000 -196.172 423.145 135.491 253.627 134.302 246.084 196.497 209.049 302.035 PRESSAVG: 46982000 15.3939 7.02287 -35.6441 7.02287 -11.0131 21.9978 -35.6441 21.9978 37.0297 GPRESSAVG: 46982000 14.4751 8.7294 -37.0018 3.67402 -11.5101 22.6269 -38.0409 23.1472 37.2721 TIMING: 46982000 CPU: 76918.8, 0.00924102/step Wall: 76918.8, 0.00924102/step, 7.74705 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46982000 1933.1636 10481.7584 6887.1960 93.6853 -81169.4140 627.1679 0.0000 0.0000 24518.8827 -36627.5601 311.5892 -61146.4428 -36440.2645 311.6785 58.8924 80.0551 350795.1819 13.8035 13.4123 PRESSURE: 46982500 -407.13 142.427 182.22 142.427 -276.965 281.452 182.22 281.452 -568.291 GPRESSURE: 46982500 -332.959 354.764 93.7041 62.5 -221.678 293.678 289.069 157.265 -632.34 PRESSAVG: 46982500 59.8754 49.3515 22.1537 49.3515 -79.4761 4.37311 22.1537 4.37311 25.6936 GPRESSAVG: 46982500 59.0587 51.9577 22.9236 49.6989 -79.9504 5.26181 23.6559 5.83312 26.3292 TIMING: 46982500 CPU: 76923.5, 0.00921923/step Wall: 76923.5, 0.00921923/step, 7.72751 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46982500 1933.1891 10395.7461 6854.0324 92.3800 -81046.4174 515.6392 0.0000 0.0000 24478.4744 -36776.9560 311.0756 -61255.4305 -36597.0831 311.2768 -417.4620 -395.6590 351912.5689 2.0310 1.8125 PRESSURE: 46983000 -291.706 -87.2715 -79.0219 -87.2715 -53.1573 -74.168 -79.0219 -74.168 -131.405 GPRESSURE: 46983000 -237.619 -205.163 54.1352 -120.552 -82.7656 -76.8178 -118.88 -95.7093 -105.049 PRESSAVG: 46983000 17.0527 -33.3042 98.505 -33.3042 -15.235 -52.4331 98.505 -52.4331 31.0238 GPRESSAVG: 46983000 16.8605 -34.7389 99.7078 -33.9135 -17.01 -52.8535 97.555 -50.1091 30.9885 TIMING: 46983000 CPU: 76928.1, 0.00920911/step Wall: 76928.1, 0.00920911/step, 7.71775 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46983000 1931.6744 10380.7458 6834.9643 87.1552 -81308.9070 608.1605 0.0000 0.0000 24329.0007 -37137.2061 309.1761 -61466.2068 -36964.8375 310.3293 -158.7561 -141.8110 349632.1465 10.9471 10.2796 LDB: ============= START OF LOAD BALANCING ============== 76933.3 LDB: ============== END OF LOAD BALANCING =============== 76933.3 LDB: =============== DONE WITH MIGRATION ================ 76933.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76933.7 LDB: Largest compute 1040 load 0.042647 is 12.9% of average load 0.330188 LDB: Average compute 0.011251 is 3.4% of average load 0.330188 LDB: TIME 76933.7 LOAD: AVG 0.330188 MAX 0.351919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76933.7 LOAD: AVG 0.330188 MAX 0.351919 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76933.7 LOAD: AVG 0.330188 MAX 0.348108 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76933.7 LDB: =============== DONE WITH MIGRATION ================ 76933.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46983500 -400.537 79.557 -348.759 79.557 -715.898 170.421 -348.759 170.421 -957.116 GPRESSURE: 46983500 -480.147 288.548 -414.391 209.036 -466.117 181.924 -206.018 93.4019 -1009.11 PRESSAVG: 46983500 57.2512 4.79741 20.3023 4.79741 -38.4703 -4.33451 20.3023 -4.33451 6.6301 GPRESSAVG: 46983500 57.8259 6.70245 20.7002 6.22228 -37.2834 -5.91964 18.3442 -2.89155 7.96843 TIMING: 46983500 CPU: 76932.7, 0.00929912/step Wall: 76932.7, 0.00929912/step, 7.79189 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46983500 1891.8756 10416.5541 6869.6366 84.4379 -81229.2750 445.6152 0.0000 0.0000 24448.2455 -37072.9102 310.6915 -61521.1556 -36899.2055 310.1626 -691.1837 -651.7905 351302.7048 8.4703 9.5037 PRESSURE: 46984000 -48.001 60.0038 -167.771 60.0038 351.492 -255.114 -167.771 -255.114 264.668 GPRESSURE: 46984000 113.31 244.335 -143.92 64.5845 275.348 -304.796 -196.485 -314.076 240.464 PRESSAVG: 46984000 17.9711 -1.40793 -51.3398 -1.40793 14.4026 13.3931 -51.3398 13.3931 10.0731 GPRESSAVG: 46984000 18.4326 -1.55321 -50.5997 -0.433374 13.5533 14.7234 -51.5024 11.6541 10.6117 TIMING: 46984000 CPU: 76937.3, 0.00923056/step Wall: 76937.3, 0.00923056/step, 7.73316 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46984000 1907.4716 10341.8697 6884.7600 97.5488 -81554.5028 577.5679 0.0000 0.0000 24372.1359 -37373.1489 309.7243 -61745.2849 -37194.8503 309.9256 189.3862 209.7072 349241.1564 14.1489 14.1992 PRESSURE: 46984500 180.939 25.5319 -0.946022 25.5319 226.522 -179.608 -0.946022 -179.608 -262.354 GPRESSURE: 46984500 84.5501 -91.3187 102.841 148.325 357.687 -227.101 18.2991 -160.112 -291.036 PRESSAVG: 46984500 -42.0511 33.7099 27.4373 33.7099 45.558 -12.1885 27.4373 -12.1885 -2.19197 GPRESSAVG: 46984500 -45.1057 34.1179 27.6756 32.8867 44.9913 -12.8141 28.1487 -11.8517 -2.74388 TIMING: 46984500 CPU: 76941.9, 0.00923584/step Wall: 76941.9, 0.00923584/step, 7.7363 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46984500 1861.9749 10449.9500 6905.5900 96.9141 -81387.0183 621.6915 0.0000 0.0000 24426.4666 -37024.4312 310.4147 -61450.8978 -36848.0950 310.0101 48.3693 50.4001 349549.2217 0.4383 -0.9528 LDB: ============= START OF LOAD BALANCING ============== 76948.1 LDB: ============== END OF LOAD BALANCING =============== 76948.1 LDB: =============== DONE WITH MIGRATION ================ 76948.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76948.5 LDB: Largest compute 3083 load 0.040967 is 12.5% of average load 0.328064 LDB: Average compute 0.011209 is 3.4% of average load 0.328064 LDB: TIME 76948.5 LOAD: AVG 0.328064 MAX 0.360628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76948.5 LOAD: AVG 0.328064 MAX 0.360628 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76948.5 LOAD: AVG 0.328064 MAX 0.345771 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76948.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76948.5 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 -246.555 -182.319 -213.481 -182.319 -379.487 -33.0597 -213.481 -33.0597 -300.213 GPRESSURE: 46985000 -271.043 -150.084 -157.549 -133.329 -517.208 -66.3837 -266.806 3.88216 -130.017 PRESSAVG: 46985000 -95.9311 -14.9009 13.4995 -14.9009 21.5795 -38.4239 13.4995 -38.4239 -6.6068 GPRESSAVG: 46985000 -97.1223 -14.4984 14.3682 -15.349 21.0645 -42.2126 15.777 -38.0411 -7.72922 TIMING: 46985000 CPU: 76946.6, 0.0093183/step Wall: 76946.6, 0.0093183/step, 7.80408 hours remaining, 3926.589844 MB of memory 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 1911.3510 10481.9105 6859.1840 95.0662 -81108.4706 528.5221 0.0000 0.0000 24331.5498 -36900.8869 309.2085 -61232.4368 -36726.7271 310.6109 -308.7517 -306.0893 351760.2347 -26.9861 -27.9290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46985000 PRESSURE: 46985500 -256.597 -5.02214 232.342 -5.02214 -66.3228 -82.3005 232.342 -82.3005 -36.1956 GPRESSURE: 46985500 -103.054 -83.7521 276.116 -198.187 -121.304 -143.363 338.315 6.0484 -54.338 PRESSAVG: 46985500 20.5901 -17.8336 -17.2077 -17.8336 -49.8137 12.709 -17.2077 12.709 26.1927 GPRESSAVG: 46985500 20.5637 -18.2586 -16.4952 -16.3424 -51.687 14.014 -17.2827 11.5497 25.1784 TIMING: 46985500 CPU: 76951.2, 0.00920105/step Wall: 76951.2, 0.00920105/step, 7.7046 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46985500 1924.2967 10551.8673 6896.5009 96.5333 -81590.0929 690.1039 0.0000 0.0000 24285.1657 -37145.6250 308.6190 -61430.7907 -36969.8212 310.8112 -119.7051 -92.8988 351511.1824 -1.0103 -1.9816 PRESSURE: 46986000 -273.072 263.013 -102.98 263.013 585.056 -81.2584 -102.98 -81.2584 -91.1191 GPRESSURE: 46986000 -259.359 98.7055 -112.294 128.142 638.753 32.3326 -191.31 -125.188 -16.7742 PRESSAVG: 46986000 23.4464 3.26531 61.9738 3.26531 49.1101 -3.38474 61.9738 -3.38474 -26.0243 GPRESSAVG: 46986000 21.5419 1.5539 60.0438 1.97912 48.5133 -2.69424 59.9031 -2.66265 -24.2356 TIMING: 46986000 CPU: 76955.8, 0.00924576/step Wall: 76955.8, 0.00924576/step, 7.74075 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46986000 1892.1091 10540.4632 6887.6028 85.6377 -81381.2646 584.0197 0.0000 0.0000 24460.5542 -36930.8779 310.8479 -61391.4321 -36755.9912 310.3078 73.6216 120.8732 349468.7187 15.5107 15.2732 PRESSURE: 46986500 585.755 81.613 286.312 81.613 -43.0877 -61.6911 286.312 -61.6911 345.991 GPRESSURE: 46986500 551.56 58.1512 236.549 70.7106 225.742 -220.648 353.94 16.9538 190.008 PRESSAVG: 46986500 -25.7229 60.7465 -51.3985 60.7465 9.5922 12.7122 -51.3985 12.7122 -10.3152 GPRESSAVG: 46986500 -25.0396 61.7045 -53.8999 59.5956 12.5254 11.6541 -48.1874 12.4255 -11.3582 TIMING: 46986500 CPU: 76960.5, 0.00925831/step Wall: 76960.5, 0.00925831/step, 7.74998 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46986500 1923.2074 10437.6671 6871.5903 92.3143 -81192.2868 667.7005 0.0000 0.0000 24456.1022 -36743.7050 310.7913 -61199.8072 -36565.8799 311.2691 296.2192 322.4366 350381.7782 -8.8153 -7.9575 LDB: ============= START OF LOAD BALANCING ============== 76962.9 LDB: ============== END OF LOAD BALANCING =============== 76962.9 LDB: =============== DONE WITH MIGRATION ================ 76962.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76963.3 LDB: Largest compute 3083 load 0.044543 is 13.6% of average load 0.327944 LDB: Average compute 0.011189 is 3.4% of average load 0.327944 LDB: TIME 76963.3 LOAD: AVG 0.327944 MAX 0.360599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76963.3 LOAD: AVG 0.327944 MAX 0.360599 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76963.3 LOAD: AVG 0.327944 MAX 0.34574 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76963.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76963.3 PRESSURE: 46987000 -75.7227 -52.4314 -25.0592 -52.4314 2.01787 87.0991 -25.0592 87.0991 -299.672 GPRESSURE: 46987000 -100.245 -308.409 -90.7524 75.1705 40.8544 34.5435 3.46304 -19.9316 -169.797 PRESSAVG: 46987000 -40.156 60.5075 41.5658 60.5075 -1.49537 29.5527 41.5658 29.5527 44.7812 GPRESSAVG: 46987000 -40.1689 59.6468 40.2215 59.8213 -1.41182 28.5052 39.8636 28.8385 45.5992 TIMING: 46987000 CPU: 76965.1, 0.00922558/step Wall: 76965.1, 0.00922558/step, 7.7213 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46987000 1884.3416 10402.2047 6808.0163 95.3818 -81527.5021 712.6913 0.0000 0.0000 24700.0678 -36924.7985 313.8917 -61624.8663 -36740.2013 311.7621 -124.4590 -76.3960 351141.6776 1.0433 1.3395 PRESSURE: 46987500 -348.986 20.3979 -92.1984 20.3979 -355.14 -50.8171 -92.1984 -50.8171 135.092 GPRESSURE: 46987500 -364.133 -89.6122 -45.9944 63.6267 -249.589 49.1616 -109.504 -131.765 61.4037 PRESSAVG: 46987500 -5.05178 29.3785 2.50976 29.3785 27.979 -15.7203 2.50976 -15.7203 -2.07254 GPRESSAVG: 46987500 -5.3573 29.618 2.37063 30.0546 28.1834 -16.1658 3.87208 -13.1366 -2.6086 TIMING: 46987500 CPU: 76969.7, 0.00923194/step Wall: 76969.7, 0.00923194/step, 7.72534 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46987500 1942.5371 10379.9527 6835.9604 92.2361 -81452.4013 667.0461 0.0000 0.0000 24219.2664 -37315.4025 307.7816 -61534.6689 -37136.4510 309.7135 -189.6779 -184.1060 351950.2952 6.9516 6.7392 PRESSURE: 46988000 52.3896 159.573 -0.459685 159.573 -324.962 96.4369 -0.459685 96.4369 -211.616 GPRESSURE: 46988000 -22.5187 197.098 72.5743 -62.5813 -243.607 79.398 40.7467 99.3517 -233.357 PRESSAVG: 46988000 -16.1541 1.91233 13.6975 1.91233 -4.19782 9.40297 13.6975 9.40297 0.640038 GPRESSAVG: 46988000 -17.9783 3.97305 15.6254 -0.650792 -3.53319 9.06947 11.595 10.4119 3.38867 TIMING: 46988000 CPU: 76974.3, 0.00926098/step Wall: 76974.3, 0.00926098/step, 7.74835 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46988000 1880.5171 10324.0466 6794.4712 92.3820 -81633.2792 690.5451 0.0000 0.0000 24354.1613 -37497.1558 309.4959 -61851.3171 -37319.2930 309.1108 -161.3961 -166.4942 351667.5560 -6.5706 -6.0409 LDB: ============= START OF LOAD BALANCING ============== 76977.7 LDB: ============== END OF LOAD BALANCING =============== 76977.7 LDB: =============== DONE WITH MIGRATION ================ 76977.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76978.1 LDB: Largest compute 3083 load 0.042473 is 13.0% of average load 0.327268 LDB: Average compute 0.011205 is 3.4% of average load 0.327268 LDB: TIME 76978.1 LOAD: AVG 0.327268 MAX 0.350573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76978.1 LOAD: AVG 0.327268 MAX 0.350573 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76978.1 LOAD: AVG 0.327268 MAX 0.34506 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76978.1 LDB: =============== DONE WITH MIGRATION ================ 76978.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46988500 -381.565 -7.37319 -159.781 -7.37319 373.876 169.131 -159.781 169.131 168.474 GPRESSURE: 46988500 -365.345 10.5244 -158.047 -68.2655 267.899 179.109 -68.2933 20.1234 250.007 PRESSAVG: 46988500 -18.024 45.4118 -27.6548 45.4118 6.76682 3.02015 -27.6548 3.02015 3.76816 GPRESSAVG: 46988500 -17.2824 44.9298 -27.9046 46.2929 7.68462 2.69848 -27.0191 1.46765 4.22613 TIMING: 46988500 CPU: 76978.9, 0.00926777/step Wall: 76978.9, 0.00926777/step, 7.75275 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46988500 1894.6315 10489.9380 6845.5481 87.0409 -81100.4591 274.2434 0.0000 0.0000 24516.4798 -36992.5775 311.5586 -61509.0572 -36809.1170 309.6627 53.5952 50.8538 351034.5891 -2.4963 -1.7906 PRESSURE: 46989000 -71.1999 140.952 535.888 140.952 206.22 -94.9554 535.888 -94.9554 -495.022 GPRESSURE: 46989000 -26.7735 81.7338 594.165 152.14 219.841 -116.98 508.03 -107.766 -449.904 PRESSAVG: 46989000 33.7066 2.51804 -19.1408 2.51804 -37.9563 -38.1278 -19.1408 -38.1278 13.5487 GPRESSAVG: 46989000 32.0437 3.92403 -18.1422 1.35572 -39.8321 -36.7393 -16.3906 -37.5916 13.9935 TIMING: 46989000 CPU: 76983.6, 0.00925745/step Wall: 76983.6, 0.00925745/step, 7.74283 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46989000 1970.4446 10437.4381 6835.9671 94.6016 -81449.4182 754.1524 0.0000 0.0000 24146.3501 -37210.4643 306.8550 -61356.8144 -37037.3795 309.6464 -120.0006 -85.6121 349438.9235 3.0997 2.0684 PRESSURE: 46989500 -343.333 84.8973 12.2625 84.8973 -273.789 230.689 12.2625 230.689 -585.107 GPRESSURE: 46989500 -341.082 127.943 -21.6374 28.2916 -220.434 112.607 130.094 162.799 -603.711 PRESSAVG: 46989500 27.1033 24.9646 -104.466 24.9646 17.7466 -7.4961 -104.466 -7.4961 -10.2089 GPRESSAVG: 46989500 28.6006 25.1609 -104.045 23.3409 17.4275 -7.70203 -105.494 -6.81577 -11.3391 TIMING: 46989500 CPU: 76988.2, 0.00923744/step Wall: 76988.2, 0.00923744/step, 7.72481 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46989500 1923.3165 10605.9822 6845.9019 78.2046 -81375.4352 572.6721 0.0000 0.0000 24362.7037 -36986.6543 309.6044 -61349.3580 -36803.3367 310.7891 -400.7428 -388.4088 349715.8077 11.5470 11.5630 LDB: ============= START OF LOAD BALANCING ============== 76992.5 LDB: ============== END OF LOAD BALANCING =============== 76992.5 LDB: =============== DONE WITH MIGRATION ================ 76992.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76992.9 LDB: Largest compute 1338 load 0.041975 is 12.8% of average load 0.328944 LDB: Average compute 0.011237 is 3.4% of average load 0.328944 LDB: TIME 76992.9 LOAD: AVG 0.328944 MAX 0.34994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 76992.9 LOAD: AVG 0.328944 MAX 0.34994 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 76992.9 LOAD: AVG 0.328944 MAX 0.346749 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 76992.9 LDB: =============== DONE WITH MIGRATION ================ 76992.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46990000 324.865 -61.0782 140.881 -61.0782 457.713 -62.9549 140.881 -62.9549 -416.687 GPRESSURE: 46990000 332.59 -114.85 -65.0098 47.7584 213.635 -18.7022 92.2178 -45.7036 -151.639 PRESSAVG: 46990000 -13.2669 -1.12354 -42.6999 -1.12354 21.1393 -34.5708 -42.6999 -34.5708 1.39467 GPRESSAVG: 46990000 -11.3948 -0.255257 -43.4072 -1.6069 21.7829 -34.3687 -43.2855 -35.7071 1.83093 TIMING: 46990000 CPU: 76992.8, 0.00923297/step Wall: 76992.8, 0.00923297/step, 7.71979 hours remaining, 3926.589844 MB of memory 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 1907.5792 10520.5021 6885.8956 85.5837 -81660.5703 802.9164 0.0000 0.0000 24290.9814 -37167.1119 308.6930 -61458.0933 -36990.8280 311.0079 121.9640 131.5288 349513.3384 3.0890 4.0730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46990000 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: 46990500 -237.133 -31.9881 206.184 -31.9881 -432.392 63.4198 206.184 63.4198 208.207 GPRESSURE: 46990500 -96.0694 9.33848 283.189 -30.6195 -288.391 -17.2392 223.628 61.4391 38.1299 PRESSAVG: 46990500 8.27183 18.9637 -61.1866 18.9637 -6.28181 23.905 -61.1866 23.905 45.8897 GPRESSAVG: 46990500 10.6854 18.4173 -60.132 18.6957 -4.57962 25.512 -61.5649 23.52 45.4006 TIMING: 46990500 CPU: 76997.4, 0.0092234/step Wall: 76997.4, 0.0092234/step, 7.7105 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46990500 1861.9305 10515.3209 6906.4726 78.6479 -81358.2309 559.8421 0.0000 0.0000 24329.5640 -37106.4530 309.1833 -61436.0169 -36938.3121 309.5529 -153.7730 -115.4435 351009.3637 15.9599 17.1688 PRESSURE: 46991000 455.114 -132.399 -105.456 -132.399 481.695 -39.3872 -105.456 -39.3872 420.638 GPRESSURE: 46991000 479.768 -185.104 -97.179 -49.7768 529.275 22.67 -31.8344 -129.34 450.049 PRESSAVG: 46991000 61.6735 39.3768 -33.3882 39.3768 -62.4238 0.478828 -33.3882 0.478828 46.2694 GPRESSAVG: 46991000 59.496 39.7084 -34.3296 36.6321 -60.468 -0.0962558 -33.1075 1.62262 47.1936 TIMING: 46991000 CPU: 77002, 0.00918468/step Wall: 77002, 0.00918468/step, 7.67686 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46991000 1829.6594 10481.7294 6854.3000 95.9400 -81534.5149 678.5338 0.0000 0.0000 24429.7949 -37164.5574 310.4570 -61594.3523 -36982.2414 309.7341 452.4822 486.3642 350589.3591 15.1730 15.4072 LDB: ============= START OF LOAD BALANCING ============== 77007.3 LDB: ============== END OF LOAD BALANCING =============== 77007.3 LDB: =============== DONE WITH MIGRATION ================ 77007.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77007.6 LDB: Largest compute 3084 load 0.043302 is 13.2% of average load 0.327374 LDB: Average compute 0.011216 is 3.4% of average load 0.327374 LDB: TIME 77007.6 LOAD: AVG 0.327374 MAX 0.353917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77007.6 LOAD: AVG 0.327374 MAX 0.353917 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77007.6 LOAD: AVG 0.327374 MAX 0.344859 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77007.6 LDB: =============== DONE WITH MIGRATION ================ 77007.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46991500 132.978 267.373 416.785 267.373 163.049 -366.756 416.785 -366.756 493.932 GPRESSURE: 46991500 194.229 111.681 397.985 295.144 137.465 -330.077 464.329 -56.6 479.989 PRESSAVG: 46991500 -13.2657 29.1315 -3.19094 29.1315 -30.9742 -61.3464 -3.19094 -61.3464 14.6301 GPRESSAVG: 46991500 -13.5992 30.0831 -3.61196 29.8114 -29.7395 -61.5046 -3.96804 -60.15 15.3097 TIMING: 46991500 CPU: 77006.6, 0.00924521/step Wall: 77006.6, 0.00924521/step, 7.72617 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46991500 1905.7286 10462.0828 6864.6742 83.4290 -81028.5973 316.8093 0.0000 0.0000 24477.2068 -36918.6665 311.0595 -61395.8734 -36732.6189 309.8493 263.3197 270.5611 349207.4885 -9.8700 -9.3430 PRESSURE: 46992000 -71.34 119.788 -32.1962 119.788 -19.9565 280.337 -32.1962 280.337 -370.711 GPRESSURE: 46992000 -5.81354 189.652 -44.3833 274.582 65.4847 160.322 24.8736 300.696 -405.539 PRESSAVG: 46992000 2.85862 43.6419 -30.5059 43.6419 45.4467 -40.899 -30.5059 -40.899 -19.9331 GPRESSAVG: 46992000 2.87665 44.1085 -31.9023 43.4391 46.331 -39.9605 -27.3629 -42.4264 -21.0129 TIMING: 46992000 CPU: 77011.3, 0.00925481/step Wall: 77011.3, 0.00925481/step, 7.73291 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46992000 1919.2751 10565.8558 6846.5868 87.7917 -81487.9184 817.2298 0.0000 0.0000 24420.7781 -36830.4011 310.3424 -61251.1792 -36657.2449 311.5519 -154.0024 -115.2892 351335.0924 9.4574 9.3982 PRESSURE: 46992500 -296.104 -279.664 -120.825 -279.664 378.719 -66.2373 -120.825 -66.2373 -261.405 GPRESSURE: 46992500 -291.631 -186.21 75.4152 -153.581 292.566 -56.722 -89.2516 147.932 -136.761 PRESSAVG: 46992500 12.931 -13.4694 31.0206 -13.4694 -23.4709 -43.967 31.0206 -43.967 -15.0195 GPRESSAVG: 46992500 10.6938 -14.535 31.0948 -14.4444 -23.8305 -44.1972 32.0606 -44.5582 -13.061 TIMING: 46992500 CPU: 77015.9, 0.00932282/step Wall: 77015.9, 0.00932282/step, 7.78844 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46992500 1932.4922 10460.9600 6844.3130 91.1440 -81425.9108 677.0336 0.0000 0.0000 24173.5914 -37246.3766 307.2011 -61419.9680 -37068.8530 310.0512 -59.5967 -45.2753 350970.8273 -8.5198 -8.7326 LDB: ============= START OF LOAD BALANCING ============== 77022.1 LDB: ============== END OF LOAD BALANCING =============== 77022.1 LDB: =============== DONE WITH MIGRATION ================ 77022.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77022.5 LDB: Largest compute 3084 load 0.043914 is 13.4% of average load 0.328359 LDB: Average compute 0.011226 is 3.4% of average load 0.328359 LDB: TIME 77022.5 LOAD: AVG 0.328359 MAX 0.350901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77022.5 LOAD: AVG 0.328359 MAX 0.350901 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77022.5 LOAD: AVG 0.328359 MAX 0.345718 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77022.5 LDB: =============== DONE WITH MIGRATION ================ 77022.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46993000 278.115 366.701 14.4826 366.701 -42.244 161.768 14.4826 161.768 682.838 GPRESSURE: 46993000 466.787 428.08 72.992 311.058 42.4315 -81.2428 -22.6156 368.21 489.167 PRESSAVG: 46993000 -2.65309 -6.03963 25.9171 -6.03963 77.8196 50.2704 25.9171 50.2704 10.3994 GPRESSAVG: 46993000 -2.77221 -5.30053 25.2169 -5.75923 78.9783 49.7033 26.6279 49.5566 11.4397 TIMING: 46993000 CPU: 77020.6, 0.00926575/step Wall: 77020.6, 0.00926575/step, 7.73947 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46993000 1955.9835 10424.3121 6803.8846 80.4667 -81517.2165 778.0831 0.0000 0.0000 24281.8262 -37192.6603 308.5766 -61474.4865 -37012.0895 309.4409 306.2366 332.7951 350728.3761 28.5220 29.2153 PRESSURE: 46993500 -106.906 -74.4627 -250.28 -74.4627 -493.755 29.0669 -250.28 29.0669 -345.959 GPRESSURE: 46993500 -215.062 -163.498 -120.601 -9.84288 -392.099 -6.80476 -130.515 266.741 -241.526 PRESSAVG: 46993500 55.9648 16.932 11.3103 16.932 -45.2825 32.2547 11.3103 32.2547 6.58812 GPRESSAVG: 46993500 54.8471 16.6528 12.1753 18.8748 -46.8712 31.933 10.5948 32.7375 6.04649 TIMING: 46993500 CPU: 77025.2, 0.0092746/step Wall: 77025.2, 0.0092746/step, 7.74558 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46993500 1928.7531 10475.0285 6841.6421 90.9031 -81646.3149 692.3707 0.0000 0.0000 24452.3204 -37165.2970 310.7433 -61617.6174 -36989.1015 309.9722 -315.5400 -282.8956 349825.8025 5.7568 4.6741 PRESSURE: 46994000 -273.564 401.303 -183.445 401.303 -273.859 -3.20385 -183.445 -3.20385 285.922 GPRESSURE: 46994000 -38.4785 389.478 -268.601 107.852 -264.413 -4.85947 14.0774 -36.8484 170.733 PRESSAVG: 46994000 -22.2682 20.6608 -0.687104 20.6608 -0.26087 11.8574 -0.687104 11.8574 -3.66909 GPRESSAVG: 46994000 -21.3181 22.5819 -1.52175 18.3961 0.148505 12.1078 1.37776 11.6041 -3.6359 TIMING: 46994000 CPU: 77029.9, 0.00930831/step Wall: 77029.9, 0.00930831/step, 7.77244 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46994000 1850.5579 10475.4548 6901.8658 99.6889 -81373.6505 613.2052 0.0000 0.0000 24364.1837 -37068.6942 309.6232 -61432.8779 -36892.5761 310.4604 -87.1671 -44.0528 351393.3006 -8.7327 -8.2685 PRESSURE: 46994500 102.429 -348.99 232.223 -348.99 341.216 -222.248 232.223 -222.248 29.272 GPRESSURE: 46994500 209.168 -299.058 321.807 -237.567 199.112 -211.156 292.589 -5.94373 93.1537 PRESSAVG: 46994500 -36.7738 44.0526 14.5984 44.0526 68.5043 8.63852 14.5984 8.63852 -6.75619 GPRESSAVG: 46994500 -36.0984 43.687 14.5216 45.449 68.2794 7.82899 14.8089 8.86129 -5.91293 TIMING: 46994500 CPU: 77034.5, 0.0092154/step Wall: 77034.5, 0.0092154/step, 7.69358 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46994500 1890.1132 10403.7604 6892.3770 86.3574 -81396.1518 669.9537 0.0000 0.0000 24508.2649 -36945.3252 311.4542 -61453.5901 -36757.6968 311.0125 157.6391 167.1443 350729.3218 8.3248 8.7560 LDB: ============= START OF LOAD BALANCING ============== 77036.9 LDB: ============== END OF LOAD BALANCING =============== 77036.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77036.9 LDB: ============= START OF LOAD BALANCING ============== 77037.3 LDB: Largest compute 3083 load 0.047802 is 14.6% of average load 0.328460 LDB: Average compute 0.011225 is 3.4% of average load 0.328460 LDB: TIME 77037.3 LOAD: AVG 0.32846 MAX 0.348881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77037.3 LOAD: AVG 0.32846 MAX 0.348881 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77037.3 LOAD: AVG 0.32846 MAX 0.345698 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77037.3 LDB: =============== DONE WITH MIGRATION ================ 77037.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46995000 -89.0864 -192.432 95.2566 -192.432 222.714 -395.591 95.2566 -395.591 -272.301 GPRESSURE: 46995000 81.3453 -133.714 95.7844 -257.553 118.417 -182.67 86.26 -280.638 -213.076 PRESSAVG: 46995000 -86.4906 23.1778 18.6409 23.1778 75.0517 32.3485 18.6409 32.3485 2.88772 GPRESSAVG: 46995000 -86.5204 23.6297 18.1051 21.9395 74.6495 31.6999 18.3498 33.5673 3.4536 TIMING: 46995000 CPU: 77039.1, 0.00927789/step Wall: 77039.1, 0.00927789/step, 7.74446 hours remaining, 3926.589844 MB of memory 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 1912.4425 10433.0010 6857.1115 86.3666 -81232.8570 588.4167 0.0000 0.0000 24389.0137 -36966.5050 309.9388 -61355.5187 -36798.1893 310.4992 -46.2244 -4.4380 351231.8029 -2.8504 -2.8058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46995000 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: 46995500 -429.339 57.5615 160.963 57.5615 -121.677 20.848 160.963 20.848 129.086 GPRESSURE: 46995500 -357.526 75.3042 81.4843 3.15864 -157.03 57.8785 169.432 146.702 85.8634 PRESSAVG: 46995500 -99.5451 -5.80152 55.0146 -5.80152 105.416 7.32814 55.0146 7.32814 -24.1965 GPRESSAVG: 46995500 -100.091 -5.27355 55.5686 -3.67907 106.972 7.62176 55.5689 6.22987 -25.1905 TIMING: 46995500 CPU: 77043.8, 0.00938844/step Wall: 77043.8, 0.00938844/step, 7.83544 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46995500 1925.5386 10490.8614 6843.7490 100.9947 -81344.9350 641.7531 0.0000 0.0000 24416.2312 -36925.8071 310.2846 -61342.0383 -36754.7187 310.6953 -140.6434 -142.8978 351411.9373 -6.1085 -6.1032 PRESSURE: 46996000 258.596 531.383 338.611 531.383 -379.517 215.3 338.611 215.3 -335.786 GPRESSURE: 46996000 301.068 681.38 295.385 608.343 -404.365 199.888 307.619 101.196 -287.078 PRESSAVG: 46996000 -36.6824 2.75825 57.7842 2.75825 17.7534 21.3615 57.7842 21.3615 9.12157 GPRESSAVG: 46996000 -35.8642 4.71237 56.9484 2.81764 16.1307 19.5515 59.0463 21.1184 10.0742 TIMING: 46996000 CPU: 77048.4, 0.00922481/step Wall: 77048.4, 0.00922481/step, 7.69759 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46996000 1923.8759 10504.1153 6846.4922 90.8864 -81234.7672 619.2809 0.0000 0.0000 24300.1625 -36949.9541 308.8096 -61250.1165 -36782.5373 310.6749 -152.2357 -130.1251 350592.0462 -3.2691 -3.2198 LDB: ============= START OF LOAD BALANCING ============== 77051.8 LDB: ============== END OF LOAD BALANCING =============== 77051.8 LDB: =============== DONE WITH MIGRATION ================ 77051.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77052.2 LDB: Largest compute 458 load 0.043053 is 13.1% of average load 0.327424 LDB: Average compute 0.011187 is 3.4% of average load 0.327424 LDB: TIME 77052.2 LOAD: AVG 0.327424 MAX 0.352604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77052.2 LOAD: AVG 0.327424 MAX 0.352604 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77052.2 LOAD: AVG 0.327424 MAX 0.345173 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77052.2 LDB: =============== DONE WITH MIGRATION ================ 77052.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46996500 -701.94 73.5588 -21.8341 73.5588 -340.663 -106.502 -21.8341 -106.502 -64.9439 GPRESSURE: 46996500 -610.801 -58.0543 -43.8916 -76.8312 -282.569 -145.363 -28.7678 -116.088 -118.949 PRESSAVG: 46996500 -26.7347 0.229449 35.5032 0.229449 -6.81143 2.52173 35.5032 2.52173 6.56251 GPRESSAVG: 46996500 -26.4608 -2.73659 36.0137 0.678725 -5.30942 2.23633 36.0766 2.12043 5.00014 TIMING: 46996500 CPU: 77053, 0.00922996/step Wall: 77053, 0.00922996/step, 7.70061 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46996500 1875.0051 10469.0567 6864.6062 87.3371 -81105.6961 568.7903 0.0000 0.0000 24117.6315 -37123.2692 306.4900 -61240.9007 -36949.7352 309.4539 -369.1823 -337.4396 351419.8023 -8.9945 -8.9234 PRESSURE: 46997000 -203.818 384.36 -115.795 384.36 -411.305 -7.15651 -115.795 -7.15651 -258.57 GPRESSURE: 46997000 -268.304 350.692 -133.003 183.099 -159.147 30.8556 -134.194 -112.878 -384.636 PRESSAVG: 46997000 -4.0351 -26.119 31.5457 -26.119 51.7092 21.0999 31.5457 21.0999 0.581964 GPRESSAVG: 46997000 -4.96571 -26.3159 32.8439 -27.2868 52.7247 22.5888 29.9276 19.8865 -0.232511 TIMING: 46997000 CPU: 77057.6, 0.00920618/step Wall: 77057.6, 0.00920618/step, 7.67948 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46997000 1916.2720 10433.4472 6887.5245 88.6167 -81134.2359 509.3232 0.0000 0.0000 24282.4758 -37016.5764 308.5849 -61299.0523 -36839.5861 309.4320 -291.2310 -270.6958 350836.2280 16.0854 15.8422 PRESSURE: 46997500 -51.4928 -47.8802 258.872 -47.8802 -88.9795 82.6284 258.872 82.6284 -666.661 GPRESSURE: 46997500 -57.2817 -79.731 180.917 97.3339 -28.3771 55.9522 201.303 171.392 -622.557 PRESSAVG: 46997500 -24.4715 -13.8363 11.1341 -13.8363 12.9529 32.6537 11.1341 32.6537 -5.28781 GPRESSAVG: 46997500 -22.556 -16.1358 11.1613 -12.2428 11.8436 32.3218 10.9815 36.0002 -5.2586 TIMING: 46997500 CPU: 77062.3, 0.00926919/step Wall: 77062.3, 0.00926919/step, 7.73076 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46997500 1882.8688 10411.0541 6892.7380 83.2434 -81610.2004 753.6381 0.0000 0.0000 24433.0896 -37153.5683 310.4989 -61586.6579 -36971.1250 310.0079 -269.0443 -236.0718 349996.5298 -5.6021 -5.3237 LDB: ============= START OF LOAD BALANCING ============== 77066.6 LDB: ============== END OF LOAD BALANCING =============== 77066.6 LDB: =============== DONE WITH MIGRATION ================ 77066.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77066.9 LDB: Largest compute 732 load 0.043389 is 13.2% of average load 0.327816 LDB: Average compute 0.011208 is 3.4% of average load 0.327816 LDB: TIME 77066.9 LOAD: AVG 0.327816 MAX 0.353795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77066.9 LOAD: AVG 0.327816 MAX 0.353795 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77066.9 LOAD: AVG 0.327816 MAX 0.345258 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77067 LDB: =============== DONE WITH MIGRATION ================ 77067 Info: useSync: 1 useProxySync: 0 PRESSURE: 46998000 100.979 107.502 18.5177 107.502 114.957 -266.248 18.5177 -266.248 -195.811 GPRESSURE: 46998000 29.1661 74.1255 -27.9688 190.054 121.886 -332 31.8694 -283 -134.975 PRESSAVG: 46998000 -18.3164 -33.192 3.44932 -33.192 15.635 -35.9595 3.44932 -35.9595 0.474339 GPRESSAVG: 46998000 -17.5982 -32.3621 4.25259 -35.2914 13.4439 -36.3786 5.83393 -33.8937 2.36816 TIMING: 46998000 CPU: 77066.9, 0.00924502/step Wall: 77066.9, 0.00924502/step, 7.70932 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46998000 1916.1617 10482.7786 6924.4184 88.3485 -81537.8697 727.0857 0.0000 0.0000 24442.5263 -36956.5505 310.6188 -61399.0768 -36780.3426 310.5059 6.7081 5.3589 351560.3670 -0.7357 -0.5954 PRESSURE: 46998500 461.685 154.065 489.569 154.065 232.925 68.0767 489.569 68.0767 38.3337 GPRESSURE: 46998500 476.914 42.8192 320.998 16.6144 433.325 84.3282 185.952 38.1061 -2.64005 PRESSAVG: 46998500 4.1989 -25.119 0.13201 -25.119 23.4197 46.0665 0.13201 46.0665 9.81566 GPRESSAVG: 46998500 5.47626 -26.4527 0.611984 -24.8905 24.0325 46.8819 -1.47306 44.4175 10.7338 TIMING: 46998500 CPU: 77071.5, 0.00926115/step Wall: 77071.5, 0.00926115/step, 7.72148 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46998500 1908.2362 10330.3782 6904.2459 82.5350 -81232.7008 592.3677 0.0000 0.0000 24387.2696 -37027.6682 309.9166 -61414.9378 -36845.7300 311.1980 244.3144 302.5333 349304.5803 12.4781 13.4142 PRESSURE: 46999000 -334.621 135.807 -50.1756 135.807 -26.8991 -381.098 -50.1756 -381.098 51.1916 GPRESSURE: 46999000 -229.383 87.8221 76.5924 -104.954 134.458 -375.941 -27.1119 -323.573 -131.253 PRESSAVG: 46999000 -47.8843 -7.73981 2.71692 -7.73981 11.6217 -4.92568 2.71692 -4.92568 23.5232 GPRESSAVG: 46999000 -48.2115 -9.15783 0.258883 -6.66614 11.7699 -6.12059 3.21688 -4.27595 22.637 TIMING: 46999000 CPU: 77076.1, 0.00927124/step Wall: 77076.1, 0.00927124/step, 7.72861 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46999000 1939.6757 10460.2716 6867.8771 91.3769 -81350.4682 625.8626 0.0000 0.0000 24457.9050 -36907.4993 310.8142 -61365.4043 -36735.7695 310.2653 -103.4430 -75.3926 350644.2728 -4.2465 -4.6015 LDB: ============= START OF LOAD BALANCING ============== 77081.4 LDB: ============== END OF LOAD BALANCING =============== 77081.4 LDB: =============== DONE WITH MIGRATION ================ 77081.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77081.8 LDB: Largest compute 3084 load 0.043540 is 13.2% of average load 0.329004 LDB: Average compute 0.011212 is 3.4% of average load 0.329004 LDB: TIME 77081.8 LOAD: AVG 0.329004 MAX 0.354324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77081.8 LOAD: AVG 0.329004 MAX 0.354324 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77081.8 LOAD: AVG 0.329004 MAX 0.346256 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77081.8 LDB: =============== DONE WITH MIGRATION ================ 77081.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46999500 488.954 -177.288 -219.145 -177.288 184.567 -37.1511 -219.145 -37.1511 120.623 GPRESSURE: 46999500 462.354 -96.7207 -267.272 -179.979 235.304 -195.062 -239.296 113.654 155.075 PRESSAVG: 46999500 -24.7478 17.5576 27.8437 17.5576 17.4825 -23.7368 27.8437 -23.7368 -4.89443 GPRESSAVG: 46999500 -24.2542 17.2092 27.4358 16.1871 18.1582 -23.3735 27.559 -23.199 -4.58413 TIMING: 46999500 CPU: 77080.8, 0.00930969/step Wall: 77080.8, 0.00930969/step, 7.75937 hours remaining, 3926.589844 MB of memory in use. ENERGY: 46999500 1948.6472 10357.3004 6931.5728 83.6812 -81463.3405 587.7608 0.0000 0.0000 24503.7702 -37050.6079 311.3971 -61554.3781 -36874.9304 311.4140 264.7146 284.2444 348258.1687 -4.0532 -3.5601 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 -412.919 -240.071 137.606 -240.071 -479.101 333.673 137.606 333.673 -352.337 GPRESSURE: 47000000 -360.901 -171.436 220.816 -256.974 -416.705 263.556 223.799 280.339 -363.387 PRESSAVG: 47000000 -3.29525 -54.1603 37.2926 -54.1603 -3.93791 46.355 37.2926 46.355 32.7102 GPRESSAVG: 47000000 -2.53744 -56.0635 35.6906 -54.8164 -3.93533 46.2533 38.2332 48.2102 31.3071 TIMING: 47000000 CPU: 77085.5, 0.00931831/step Wall: 77085.5, 0.00931831/step, 7.76526 hours remaining, 3926.589844 MB of memory 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 1994.6451 10440.5526 6876.7876 79.3892 -81470.7793 548.9550 0.0000 0.0000 24512.0260 -37018.4239 311.5020 -61530.4499 -36839.3143 310.9016 -414.7858 -380.3310 351014.4607 8.4923 8.2781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000000 PRESSURE: 47000500 -300.17 74.1352 200.346 74.1352 -140.676 112.66 200.346 112.66 191.972 GPRESSURE: 47000500 -100.729 90.1285 208.855 -73.0345 -232.438 126.041 -5.5674 -49.9365 150.703 PRESSAVG: 47000500 -26.5135 -75.0431 50.2944 -75.0431 14.9521 -10.3852 50.2944 -10.3852 24.0106 GPRESSAVG: 47000500 -26.8496 -72.8587 50.4337 -74.3754 14.4787 -9.27027 50.3073 -11.6252 23.7307 TIMING: 47000500 CPU: 77090.1, 0.00931616/step Wall: 77090.1, 0.00931616/step, 7.76217 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47000500 1885.8165 10410.0292 6899.7809 92.2167 -81556.1798 697.6431 0.0000 0.0000 24354.8873 -37215.8060 309.5051 -61570.6933 -37030.3598 310.9425 -82.9579 -60.8213 350539.5949 4.1497 3.7866 LDB: ============= START OF LOAD BALANCING ============== 77096.3 LDB: ============== END OF LOAD BALANCING =============== 77096.3 LDB: =============== DONE WITH MIGRATION ================ 77096.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77096.7 LDB: Largest compute 732 load 0.045077 is 13.7% of average load 0.328498 LDB: Average compute 0.011187 is 3.4% of average load 0.328498 LDB: TIME 77096.7 LOAD: AVG 0.328498 MAX 0.356439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77096.7 LOAD: AVG 0.328498 MAX 0.356439 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77096.7 LOAD: AVG 0.328498 MAX 0.346345 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77096.7 LDB: =============== DONE WITH MIGRATION ================ 77096.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47001000 -60.4634 -78.0475 377.586 -78.0475 116.617 240.369 377.586 240.369 -115.966 GPRESSURE: 47001000 -10.062 66.6787 347.44 -106.04 7.22362 397.554 320.826 316.576 -35.4013 PRESSAVG: 47001000 -14.1252 -73.0508 -55.9593 -73.0508 0.977434 59.0251 -55.9593 59.0251 25.2006 GPRESSAVG: 47001000 -14.1573 -70.0937 -57.4648 -71.9094 0.288605 62.3193 -55.9922 56.2976 23.8567 TIMING: 47001000 CPU: 77094.8, 0.00931838/step Wall: 77094.8, 0.00931838/step, 7.76273 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47001000 1888.8220 10401.0047 6865.2673 91.2527 -81296.4661 513.1135 0.0000 0.0000 24290.7182 -37246.2875 308.6896 -61537.0057 -37069.7218 309.7989 -19.9375 -12.7466 350939.3398 4.0176 3.3293 PRESSURE: 47001500 37.1373 183.238 138.289 183.238 -80.3906 -96.8587 138.289 -96.8587 -230.399 GPRESSURE: 47001500 133.343 271.352 274.292 189.01 -63.3015 -95.9018 41.8526 10.0432 -167.066 PRESSAVG: 47001500 -43.3067 -21.366 28.0109 -21.366 62.7477 18.8085 28.0109 18.8085 24.4545 GPRESSAVG: 47001500 -44.6805 -20.5385 27.8525 -20.8643 62.333 21.2246 27.6492 17.7305 23.9575 TIMING: 47001500 CPU: 77099.4, 0.00925367/step Wall: 77099.4, 0.00925367/step, 7.70754 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47001500 1894.3695 10483.0210 6879.7328 75.0106 -81323.6084 621.1778 0.0000 0.0000 24197.3407 -37172.9560 307.5030 -61370.2967 -36997.0890 309.6847 -91.2175 -32.3416 350450.6232 14.6318 13.8700 PRESSURE: 47002000 -723.048 -75.3174 199.98 -75.3174 -300.546 232.127 199.98 232.127 -29.1874 GPRESSURE: 47002000 -698.335 -18.9518 157.118 53.533 -249.188 200.71 151.8 198.13 -45.5944 PRESSAVG: 47002000 -34.7333 11.4959 15.9832 11.4959 -7.93994 -1.193 15.9832 -1.193 34.5323 GPRESSAVG: 47002000 -35.0444 11.9808 16.1178 8.05559 -9.8207 -2.50832 17.463 0.523047 34.6193 TIMING: 47002000 CPU: 77104, 0.00925573/step Wall: 77104, 0.00925573/step, 7.70797 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47002000 1909.5651 10485.2651 6870.0501 82.0873 -81336.8711 443.7175 0.0000 0.0000 24433.2303 -37112.9556 310.5007 -61546.1860 -36915.6553 309.6902 -350.9270 -331.0392 349307.4436 -2.7137 -3.4153 PRESSURE: 47002500 148.18 -149.514 -135.997 -149.514 -200.813 265.544 -135.997 265.544 -146.546 GPRESSURE: 47002500 284.441 -57.2709 -158.171 -249.567 -225.142 239.981 -71.4403 233.294 -179.914 PRESSAVG: 47002500 17.027 48.8244 36.8203 48.8244 -17.5624 8.50314 36.8203 8.50314 -0.196434 GPRESSAVG: 47002500 15.4276 48.4248 36.6312 46.5887 -17.6892 7.83612 37.2117 8.196 1.06891 TIMING: 47002500 CPU: 77108.7, 0.00933948/step Wall: 77108.7, 0.00933948/step, 7.77642 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47002500 1872.3370 10454.0202 6871.4656 106.3080 -81655.4209 771.3178 0.0000 0.0000 24512.7504 -37067.2219 311.5112 -61579.9724 -36892.3905 310.0411 -66.3931 -40.2051 351348.1334 -0.2439 -0.3975 LDB: ============= START OF LOAD BALANCING ============== 77111.2 LDB: ============== END OF LOAD BALANCING =============== 77111.2 LDB: =============== DONE WITH MIGRATION ================ 77111.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77111.5 LDB: Largest compute 3083 load 0.047944 is 14.7% of average load 0.326868 LDB: Average compute 0.011179 is 3.4% of average load 0.326868 LDB: TIME 77111.5 LOAD: AVG 0.326868 MAX 0.363965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77111.5 LOAD: AVG 0.326868 MAX 0.363965 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77111.6 LOAD: AVG 0.326868 MAX 0.344488 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77111.6 LDB: =============== DONE WITH MIGRATION ================ 77111.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47003000 -54.0528 59.5833 -57.1233 59.5833 -127.516 -190.555 -57.1233 -190.555 353.98 GPRESSURE: 47003000 22.6895 186.954 59.0596 115.18 -63.4908 -206.045 -184.499 -322.403 274.477 PRESSAVG: 47003000 -80.5359 45.4474 -34.8568 45.4474 53.9186 -11.2729 -34.8568 -11.2729 -9.45172 GPRESSAVG: 47003000 -79.4971 45.5599 -33.7898 48.5195 54.7206 -9.52928 -34.3684 -12.5049 -9.73228 TIMING: 47003000 CPU: 77113.4, 0.00929452/step Wall: 77113.4, 0.00929452/step, 7.73769 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47003000 1930.6253 10491.6537 6865.6990 91.4679 -81389.4239 528.0753 0.0000 0.0000 24350.3955 -37131.5071 309.4480 -61481.9027 -36955.5394 309.4889 57.4703 77.8918 350032.2968 -12.0230 -11.5029 PRESSURE: 47003500 -150.17 -68.208 33.4569 -68.208 623.224 327.875 33.4569 327.875 110.141 GPRESSURE: 47003500 -53.807 -203.989 -105.405 -31.6437 535.044 259.713 28.9857 548.539 161.13 PRESSAVG: 47003500 -64.5052 -19.3168 4.78726 -19.3168 78.104 8.70061 4.78726 8.70061 -2.2314 GPRESSAVG: 47003500 -66.0728 -16.4642 3.66007 -18.3341 78.6041 8.27515 3.93466 9.41495 -2.29373 TIMING: 47003500 CPU: 77118, 0.00921113/step Wall: 77118, 0.00921113/step, 7.66699 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47003500 1905.3296 10445.3443 6874.9853 83.4029 -81493.2730 617.5471 0.0000 0.0000 24374.6892 -37191.9745 309.7567 -61566.6637 -37016.4488 310.3801 194.3982 214.1221 348989.7289 3.7892 3.4125 PRESSURE: 47004000 803.514 85.0139 -95.4699 85.0139 274.537 -33.581 -95.4699 -33.581 1029.69 GPRESSURE: 47004000 818.143 -21.4134 -21.8867 296.764 292.815 -37.5931 -62.3856 -107.725 1084.79 PRESSAVG: 47004000 -2.47401 0.768741 1.20252 0.768741 21.0957 10.9963 1.20252 10.9963 12.9943 GPRESSAVG: 47004000 -1.61966 -1.25409 1.08779 -1.23466 22.6788 11.6312 0.555344 10.6926 13.4807 TIMING: 47004000 CPU: 77122.6, 0.00923161/step Wall: 77122.6, 0.00923161/step, 7.68275 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47004000 1813.7396 10407.5439 6889.1628 91.9834 -81860.0284 729.7721 0.0000 0.0000 24369.3683 -37558.4583 309.6891 -61927.8266 -37367.4452 309.4272 702.5818 731.9152 349280.9106 10.5387 11.5133 LDB: ============= START OF LOAD BALANCING ============== 77126 LDB: ============== END OF LOAD BALANCING =============== 77126 LDB: =============== DONE WITH MIGRATION ================ 77126 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77126.3 LDB: Largest compute 1040 load 0.046091 is 14.1% of average load 0.327769 LDB: Average compute 0.011192 is 3.4% of average load 0.327769 LDB: TIME 77126.3 LOAD: AVG 0.327769 MAX 0.356368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77126.3 LOAD: AVG 0.327769 MAX 0.356368 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77126.3 LOAD: AVG 0.327769 MAX 0.345577 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77126.3 LDB: =============== DONE WITH MIGRATION ================ 77126.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47004500 -553.302 -82.5486 -120.311 -82.5486 -50.9985 -231.683 -120.311 -231.683 197.346 GPRESSURE: 47004500 -463.212 -1.77706 -172.141 -35.8758 -49.8792 -306.718 -201.044 -243.735 183.404 PRESSAVG: 47004500 55.0637 3.50588 -58.1809 3.50588 -49.2518 47.3135 -58.1809 47.3135 -18.6382 GPRESSAVG: 47004500 55.0251 5.47226 -60.0893 2.94136 -48.0599 47.9492 -58.4825 47.7736 -19.8781 TIMING: 47004500 CPU: 77127.2, 0.00926344/step Wall: 77127.2, 0.00926344/step, 7.70796 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47004500 1905.2269 10324.3792 6878.8682 84.7667 -81739.9370 642.4904 0.0000 0.0000 24745.4417 -37158.7639 314.4683 -61904.2056 -36972.1948 309.2860 -135.6516 -109.8957 349544.5267 -4.2754 -4.3043 PRESSURE: 47005000 -47.8173 344.4 -24.5365 344.4 -265.344 331.31 -24.5365 331.31 37.3343 GPRESSURE: 47005000 206.783 239.537 -115.186 394.186 -288.447 224.158 106.786 278.078 -100.67 PRESSAVG: 47005000 64.4332 33.8626 6.49142 33.8626 -59.6528 64.9892 6.49142 64.9892 13.3407 GPRESSAVG: 47005000 64.8609 32.2153 7.1347 36.0923 -60.2996 65.192 7.28046 64.1709 12.8156 TIMING: 47005000 CPU: 77131.8, 0.00927921/step Wall: 77131.8, 0.00927921/step, 7.71979 hours remaining, 3926.589844 MB of memory 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 1963.8037 10370.8665 6875.0306 104.8400 -81410.5038 743.2800 0.0000 0.0000 24446.3592 -36906.3238 310.6675 -61352.6830 -36726.6434 310.8479 -91.9424 -60.7781 349537.1265 6.0404 5.7923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47005000 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: 47005500 -124.229 -185.056 352.892 -185.056 -221.462 -50.1342 352.892 -50.1342 -321.721 GPRESSURE: 47005500 -57.5865 -106.409 323.533 -7.55262 -92.7077 26.4555 356.112 -65.5655 -482.646 PRESSAVG: 47005500 48.1178 19.5061 59.8125 19.5061 -62.3021 20.7455 59.8125 20.7455 16.5928 GPRESSAVG: 47005500 47.8182 17.3715 59.1171 20.5486 -60.9284 21.2602 59.2845 20.0414 16.8423 TIMING: 47005500 CPU: 77136.5, 0.00928648/step Wall: 77136.5, 0.00928648/step, 7.72455 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47005500 1957.2263 10588.4222 6864.4847 93.7257 -81281.3949 532.3397 0.0000 0.0000 24342.8635 -36902.3328 309.3523 -61245.1963 -36724.4927 311.5007 -222.4705 -210.9799 350790.4449 0.8028 1.2441 LDB: ============= START OF LOAD BALANCING ============== 77140.8 LDB: ============== END OF LOAD BALANCING =============== 77140.8 LDB: =============== DONE WITH MIGRATION ================ 77140.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77141.2 LDB: Largest compute 732 load 0.043769 is 13.4% of average load 0.327826 LDB: Average compute 0.011184 is 3.4% of average load 0.327826 LDB: TIME 77141.2 LOAD: AVG 0.327826 MAX 0.352862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77141.2 LOAD: AVG 0.327826 MAX 0.352862 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77141.2 LOAD: AVG 0.327826 MAX 0.345457 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77141.2 LDB: =============== DONE WITH MIGRATION ================ 77141.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47006000 -71.649 -70.0371 106.613 -70.0371 -323.396 -200.344 106.613 -200.344 311.876 GPRESSURE: 47006000 -178.453 67.2071 97.8257 -43.5217 -193.771 -211.08 31.2121 -180.133 384.325 PRESSAVG: 47006000 59.4759 55.9607 23.9374 55.9607 -80.9147 -14.2466 23.9374 -14.2466 0.425022 GPRESSAVG: 47006000 58.6679 58.2931 21.6081 54.932 -80.0331 -14.9973 24.2601 -14.6931 0.857858 TIMING: 47006000 CPU: 77141.1, 0.00923534/step Wall: 77141.1, 0.00923534/step, 7.68073 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47006000 1887.2080 10551.8799 6877.0789 88.9840 -81430.5407 617.6789 0.0000 0.0000 24433.1209 -36974.5901 310.4993 -61407.7110 -36805.3049 311.5664 -27.7231 4.0338 350936.4241 -7.0046 -6.8358 PRESSURE: 47006500 39.586 147.903 -333.838 147.903 21.179 -459.673 -333.838 -459.673 -330.039 GPRESSURE: 47006500 52.8823 327.046 -433.894 273.115 98.1121 -424.231 -325.445 -481.522 -377.388 PRESSAVG: 47006500 7.33146 5.09712 80.6749 5.09712 -40.9467 -68.5146 80.6749 -68.5146 -5.03021 GPRESSAVG: 47006500 6.47973 5.35777 79.989 5.51453 -43.1296 -68.3724 79.6444 -69.966 -4.87601 TIMING: 47006500 CPU: 77145.7, 0.00928872/step Wall: 77145.7, 0.00928872/step, 7.72383 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47006500 1912.2176 10473.0865 6833.6021 81.6037 -81498.1436 576.9633 0.0000 0.0000 24502.1867 -37118.4837 311.3770 -61620.6704 -36942.3610 310.4557 -89.7580 -75.4647 351050.8405 -12.8818 -13.8420 PRESSURE: 47007000 -275.086 -119.084 -372.177 -119.084 394.255 -329.739 -372.177 -329.739 -472.385 GPRESSURE: 47007000 -107.325 -136.213 -280.843 -89.5635 285.213 -214.322 -261.22 -207.372 -525.602 PRESSAVG: 47007000 35.2668 37.584 54.1496 37.584 -41.0174 8.59518 54.1496 8.59518 3.64711 GPRESSAVG: 47007000 36.1215 36.8388 53.5984 37.9078 -41.9546 8.27175 52.1046 8.99092 3.86235 TIMING: 47007000 CPU: 77150.4, 0.00927459/step Wall: 77150.4, 0.00927459/step, 7.71079 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47007000 1890.4929 10533.2968 6893.1644 94.3910 -81603.8460 642.3644 0.0000 0.0000 24539.0990 -37011.0376 311.8461 -61550.1365 -36831.4475 310.6049 -117.7387 -115.9046 350044.2963 -0.7012 -0.6569 LDB: ============= START OF LOAD BALANCING ============== 77155.6 LDB: ============== END OF LOAD BALANCING =============== 77155.6 LDB: =============== DONE WITH MIGRATION ================ 77155.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77156 LDB: Largest compute 454 load 0.045996 is 14.0% of average load 0.328462 LDB: Average compute 0.011245 is 3.4% of average load 0.328462 LDB: TIME 77156 LOAD: AVG 0.328462 MAX 0.367773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77156 LOAD: AVG 0.328462 MAX 0.367773 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77156 LOAD: AVG 0.328462 MAX 0.345984 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77156 LDB: =============== DONE WITH MIGRATION ================ 77156 Info: useSync: 1 useProxySync: 0 PRESSURE: 47007500 232.487 43.0513 92.839 43.0513 6.73007 -24.1529 92.839 -24.1529 -245.364 GPRESSURE: 47007500 165.033 41.8112 160.596 54.3012 5.97523 34.2041 -114.65 111.847 -110.677 PRESSAVG: 47007500 43.1073 16.5577 65.3375 16.5577 35.1641 -29.014 65.3375 -29.014 12.515 GPRESSAVG: 47007500 42.6492 16.9196 64.2865 15.6781 34.1229 -29.4238 65.9355 -28.2104 12.5026 TIMING: 47007500 CPU: 77155, 0.00932318/step Wall: 77155, 0.00932318/step, 7.74989 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47007500 1900.0159 10570.0773 6887.0153 81.7643 -81789.6012 732.2720 0.0000 0.0000 24593.7120 -37024.7443 312.5401 -61618.4564 -36846.8474 310.2455 -2.0491 20.1105 349577.9775 30.2621 29.7582 PRESSURE: 47008000 60.0454 -279.241 -52.7866 -279.241 159.674 341.85 -52.7866 341.85 222.346 GPRESSURE: 47008000 68.7016 -163.755 -91.3003 -332.213 71.6503 323.744 -166.614 288.626 323.28 PRESSAVG: 47008000 41.8964 11.9319 40.5089 11.9319 -14.8475 -8.03704 40.5089 -8.03704 -30.0396 GPRESSAVG: 47008000 42.1881 11.6248 40.1528 11.1469 -16.2917 -7.758 39.1957 -8.9882 -30.9997 TIMING: 47008000 CPU: 77159.7, 0.00921616/step Wall: 77159.7, 0.00921616/step, 7.65966 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47008000 1930.8821 10529.0840 6856.8574 77.1609 -81699.5192 553.5285 0.0000 0.0000 24353.9343 -37398.0719 309.4930 -61752.0062 -37226.1050 309.8746 147.3551 154.5439 349666.2726 -0.9969 -1.7011 PRESSURE: 47008500 -183.41 -97.0061 241.435 -97.0061 122.911 119.184 241.435 119.184 -41.5708 GPRESSURE: 47008500 -78.1165 -43.9799 295.244 -135.199 85.6211 147.611 278.967 382.924 -64.5268 PRESSAVG: 47008500 16.7493 -13.9099 71.0685 -13.9099 -16.9543 61.8731 71.0685 61.8731 -16.7854 GPRESSAVG: 47008500 16.816 -13.688 71.6349 -13.3045 -16.7396 61.8347 71.8238 61.7847 -16.4288 TIMING: 47008500 CPU: 77164.3, 0.00919824/step Wall: 77164.3, 0.00919823/step, 7.64348 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47008500 1892.7825 10470.6648 6949.1249 85.0782 -81590.3853 668.7206 0.0000 0.0000 24238.8568 -37285.1576 308.0305 -61524.0144 -37102.7769 308.6785 -34.0234 -19.0074 351518.7053 -5.6635 -5.4508 LDB: ============= START OF LOAD BALANCING ============== 77170.4 LDB: ============== END OF LOAD BALANCING =============== 77170.4 LDB: =============== DONE WITH MIGRATION ================ 77170.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77170.8 LDB: Largest compute 732 load 0.042448 is 12.9% of average load 0.330160 LDB: Average compute 0.011262 is 3.4% of average load 0.330160 LDB: TIME 77170.8 LOAD: AVG 0.33016 MAX 0.353148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77170.8 LOAD: AVG 0.33016 MAX 0.353148 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77170.8 LOAD: AVG 0.33016 MAX 0.34801 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77170.8 LDB: =============== DONE WITH MIGRATION ================ 77170.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47009000 -465.814 -14.7978 -317.722 -14.7978 269.219 237.049 -317.722 237.049 295.862 GPRESSURE: 47009000 -244.675 -40.7008 -374.37 1.17752 99.5128 284.032 54.6029 86.6566 285.282 PRESSAVG: 47009000 -9.64175 40.4897 56.1601 40.4897 -41.4087 2.89121 56.1601 2.89121 14.0771 GPRESSAVG: 47009000 -9.71892 39.5442 55.6901 40.2794 -41.1524 1.81226 56.4346 3.42374 14.736 TIMING: 47009000 CPU: 77168.9, 0.00930069/step Wall: 77168.9, 0.00930069/step, 7.72733 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47009000 1880.9897 10449.8984 6804.4187 84.4760 -81727.3886 751.7443 0.0000 0.0000 24225.9780 -37529.8835 307.8669 -61755.8615 -37358.0076 309.3222 33.0889 46.7066 349417.7361 -12.3244 -12.0451 PRESSURE: 47009500 -355.264 45.1105 146.647 45.1105 -77.4922 -183.249 146.647 -183.249 292.898 GPRESSURE: 47009500 -231.686 58.3861 112.618 144.646 -65.25 -179.196 11.018 146.914 215.428 PRESSAVG: 47009500 -46.9246 -9.70784 46.0719 -9.70784 9.50614 38.7337 46.0719 38.7337 -10.9661 GPRESSAVG: 47009500 -49.0047 -11.1223 45.8392 -9.14826 9.71625 38.0362 42.3301 39.817 -9.4976 TIMING: 47009500 CPU: 77173.5, 0.00924238/step Wall: 77173.5, 0.00924238/step, 7.67759 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47009500 1953.2417 10412.1277 6867.5006 110.0174 -81424.2484 513.2309 0.0000 0.0000 24403.9316 -37164.1986 310.1283 -61568.1302 -36992.6054 308.9367 -46.6194 -27.1696 350137.0184 -16.1282 -16.2620 PRESSURE: 47010000 -754.288 238.64 -306.838 238.64 -292.977 79.8771 -306.838 79.8771 46.585 GPRESSURE: 47010000 -732.864 76.5464 -204.154 124.153 -160.366 70.0676 -401.647 -98.0379 -38.5844 PRESSAVG: 47010000 -30.8472 -32.1988 23.8818 -32.1988 20.9941 24.5751 23.8818 24.5751 -24.1412 GPRESSAVG: 47010000 -29.1492 -30.0864 21.1289 -33.6073 21.3433 26.2445 25.9266 24.6347 -24.3679 TIMING: 47010000 CPU: 77178.2, 0.00926404/step Wall: 77178.2, 0.00926404/step, 7.6943 hours remaining, 3926.589844 MB of memory 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 1897.8825 10448.2922 6905.6814 92.6452 -81257.8066 295.2021 0.0000 0.0000 24385.1443 -37232.9590 309.8896 -61618.1033 -37054.5747 309.9549 -333.5598 -310.6047 350177.5228 -11.3314 -10.7246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47010000 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: 47010500 451.808 -256.709 15.7644 -256.709 69.0175 120.328 15.7644 120.328 830.087 GPRESSURE: 47010500 616.558 -196.848 -10.0533 -191.01 67.721 162.029 -17.3553 134.433 722.547 PRESSAVG: 47010500 3.40485 -28.8892 2.81901 -28.8892 19.683 37.3593 2.81901 37.3593 -1.79148 GPRESSAVG: 47010500 3.72755 -26.5827 1.82586 -28.5765 18.5212 37.4642 3.59931 37.2995 -1.33605 TIMING: 47010500 CPU: 77182.8, 0.00932822/step Wall: 77182.8, 0.00932822/step, 7.74631 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47010500 1938.4547 10546.2033 6926.4582 98.9008 -82031.7327 905.2439 0.0000 0.0000 24423.6199 -37192.8518 310.3785 -61616.4717 -37014.7266 309.2750 450.3041 468.9418 348501.1866 7.0988 6.9709 LDB: ============= START OF LOAD BALANCING ============== 77185.3 LDB: ============== END OF LOAD BALANCING =============== 77185.3 LDB: =============== DONE WITH MIGRATION ================ 77185.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77185.7 LDB: Largest compute 458 load 0.044038 is 13.4% of average load 0.329221 LDB: Average compute 0.011269 is 3.4% of average load 0.329221 LDB: TIME 77185.7 LOAD: AVG 0.329221 MAX 0.356994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77185.7 LOAD: AVG 0.329221 MAX 0.356994 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77185.7 LOAD: AVG 0.329221 MAX 0.346671 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77185.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77185.7 PRESSURE: 47011000 -71.4912 -39.5802 -62.5054 -39.5802 524.355 62.5388 -62.5054 62.5388 -299.549 GPRESSURE: 47011000 -26.6385 -88.4519 -17.9168 241.42 570.16 -10.4007 22.173 -7.74569 -348.724 PRESSAVG: 47011000 -45.0488 33.4834 40.9343 33.4834 80.5623 56.0229 40.9343 56.0229 33.9673 GPRESSAVG: 47011000 -43.877 31.9523 39.6099 33.945 80.2691 56.4558 41.3622 57.5392 33.2664 TIMING: 47011000 CPU: 77187.4, 0.00922497/step Wall: 77187.4, 0.00922497/step, 7.65929 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47011000 1936.4834 10664.9140 6956.4569 91.6742 -81487.9890 435.3228 0.0000 0.0000 24402.7898 -37000.3479 310.1138 -61403.1377 -36824.0882 310.5006 51.1051 64.9326 349456.9973 23.1603 23.2195 PRESSURE: 47011500 -10.5335 357.021 -76.4601 357.021 58.9086 176.276 -76.4601 176.276 -92.8071 GPRESSURE: 47011500 4.44947 244.99 -111.701 356.72 78.3743 123.057 -347.665 176.798 -67.7641 PRESSAVG: 47011500 -37.526 5.23004 10.6584 5.23004 34.5074 -1.1599 10.6584 -1.1599 -32.0904 GPRESSAVG: 47011500 -36.0812 5.91193 12.1042 5.32424 34.1846 -1.35863 8.10146 -1.82738 -31.8957 TIMING: 47011500 CPU: 77192, 0.00920301/step Wall: 77192, 0.00920301/step, 7.63977 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47011500 1899.6906 10510.1492 6918.7631 93.0627 -81826.7498 1014.0935 0.0000 0.0000 24303.0925 -37087.8982 308.8469 -61390.9906 -36906.6993 310.0607 -14.8107 5.0199 351953.3063 -11.7030 -11.2641 PRESSURE: 47012000 -138.281 152.636 435.748 152.636 -50.5989 31.5744 435.748 31.5744 329.354 GPRESSURE: 47012000 97.1436 214.209 539.872 215.825 -120.429 33.9757 298.466 40.7204 233.89 PRESSAVG: 47012000 7.79359 -14.6175 -26.7639 -14.6175 -27.983 -27.3229 -26.7639 -27.3229 0.577986 GPRESSAVG: 47012000 10.1711 -14.2999 -27.9292 -15.4126 -26.9112 -26.6871 -25.8596 -26.8499 2.51763 TIMING: 47012000 CPU: 77196.6, 0.00919356/step Wall: 77196.6, 0.00919356/step, 7.63066 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47012000 1948.8008 10553.0635 6862.2700 75.8820 -81736.6658 776.1540 0.0000 0.0000 24530.7013 -36989.7941 311.7393 -61520.4954 -36813.1378 310.9193 46.8248 70.2014 350075.8838 -6.5372 -4.7408 LDB: ============= START OF LOAD BALANCING ============== 77200 LDB: ============== END OF LOAD BALANCING =============== 77200 LDB: =============== DONE WITH MIGRATION ================ 77200 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77200.4 LDB: Largest compute 3084 load 0.041947 is 12.8% of average load 0.328919 LDB: Average compute 0.011226 is 3.4% of average load 0.328919 LDB: TIME 77200.4 LOAD: AVG 0.328919 MAX 0.358063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77200.4 LOAD: AVG 0.328919 MAX 0.358063 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77200.4 LOAD: AVG 0.328919 MAX 0.346715 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77200.4 LDB: =============== DONE WITH MIGRATION ================ 77200.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47012500 51.0492 118.047 132.529 118.047 191.777 71.1169 132.529 71.1169 -36.8044 GPRESSURE: 47012500 31.5659 51.5471 101.762 43.2989 214.084 -50.1143 169.028 312.785 6.7841 PRESSAVG: 47012500 5.24303 55.4031 28.5372 55.4031 23.5906 -4.21264 28.5372 -4.21264 2.89236 GPRESSAVG: 47012500 2.6415 53.6256 27.7008 55.7896 21.5078 -5.3051 29.4594 -3.47294 2.74584 TIMING: 47012500 CPU: 77201.3, 0.00927213/step Wall: 77201.3, 0.00927213/step, 7.69458 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47012500 1905.2516 10372.3180 6873.6029 90.0210 -81778.0912 616.4265 0.0000 0.0000 24545.9835 -37374.4877 311.9336 -61920.4712 -37192.7083 310.7030 68.6741 84.1447 348431.9247 10.5753 8.9651 PRESSURE: 47013000 -474.263 -28.8716 66.4546 -28.8716 329.123 341.079 66.4546 341.079 675.628 GPRESSURE: 47013000 -279.483 50.9853 32.5389 81.1222 332.517 373.445 4.58927 451.151 553.488 PRESSAVG: 47013000 -22.94 53.0167 -3.83771 53.0167 41.4475 -37.8945 -3.83771 -37.8945 6.69974 GPRESSAVG: 47013000 -23.8223 50.6261 -1.3451 53.2295 40.293 -37.8301 -5.14229 -38.6041 5.9152 TIMING: 47013000 CPU: 77205.9, 0.00924804/step Wall: 77205.9, 0.00924804/step, 7.6733 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47013000 1862.7432 10428.2358 6872.7876 97.9950 -81578.4124 692.4070 0.0000 0.0000 24345.7112 -37278.5325 309.3885 -61624.2438 -37101.2269 310.0401 176.8292 202.1741 350650.1995 8.4024 7.4620 PRESSURE: 47013500 69.7426 -198.898 121.14 -198.898 108.112 81.6635 121.14 81.6635 159.874 GPRESSURE: 47013500 96.1919 -95.8786 147.298 -307.5 197.933 192.067 24.3375 100.802 101.626 PRESSAVG: 47013500 29.5951 27.0689 57.8039 27.0689 -24.8993 -40.0785 57.8039 -40.0785 10.5488 GPRESSAVG: 47013500 29.2865 28.451 56.3352 26.4248 -21.9856 -39.2707 58.7061 -40.7313 11.5494 TIMING: 47013500 CPU: 77210.5, 0.00925062/step Wall: 77210.5, 0.00925062/step, 7.67416 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47013500 1879.1371 10341.5190 6856.5863 84.6648 -81760.2533 917.4710 0.0000 0.0000 24679.2716 -37001.6035 313.6274 -61680.8751 -36832.4670 309.7917 112.5762 131.9167 351410.8867 5.0815 6.2834 LDB: ============= START OF LOAD BALANCING ============== 77214.8 LDB: ============== END OF LOAD BALANCING =============== 77214.8 LDB: =============== DONE WITH MIGRATION ================ 77214.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77215.2 LDB: Largest compute 1040 load 0.045226 is 13.8% of average load 0.328826 LDB: Average compute 0.011231 is 3.4% of average load 0.328826 LDB: TIME 77215.2 LOAD: AVG 0.328826 MAX 0.358688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77215.2 LOAD: AVG 0.328826 MAX 0.358688 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77215.2 LOAD: AVG 0.328826 MAX 0.346179 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77215.2 LDB: =============== DONE WITH MIGRATION ================ 77215.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47014000 258.819 -240.153 54.4801 -240.153 214.729 -151.648 54.4801 -151.648 21.4814 GPRESSURE: 47014000 277.707 -299.17 86.887 -230.872 225.958 -123.275 59.4876 -170.595 46.5639 PRESSAVG: 47014000 -38.3185 7.26179 -14.7866 7.26179 28.9762 -17.8457 -14.7866 -17.8457 -14.5147 GPRESSAVG: 47014000 -36.9892 5.31644 -16.5967 7.66029 28.3066 -17.1743 -15.5176 -16.2078 -13.6911 TIMING: 47014000 CPU: 77215.1, 0.00923403/step Wall: 77215.1, 0.00923403/step, 7.65912 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47014000 1928.9275 10474.2123 6924.0069 89.8833 -81758.0370 713.0432 0.0000 0.0000 24664.7058 -36963.2579 313.4423 -61627.9638 -36782.6794 311.4217 165.0101 183.4099 350661.6611 -7.9524 -7.4579 PRESSURE: 47014500 -43.6883 26.1417 -379.963 26.1417 301.901 131.854 -379.963 131.854 135.885 GPRESSURE: 47014500 15.0483 63.2281 -322.236 -58.8607 317.82 182.427 -270.768 249.503 96.4612 PRESSAVG: 47014500 -49.7526 -12.3709 11.4882 -12.3709 31.8151 13.1567 11.4882 13.1567 10.2259 GPRESSAVG: 47014500 -51.9252 -12.4019 10.4457 -12.4491 31.9096 10.8874 12.6738 14.0749 9.21445 TIMING: 47014500 CPU: 77219.7, 0.0091771/step Wall: 77219.7, 0.0091771/step, 7.61062 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47014500 1886.9455 10527.1257 6915.0836 83.0753 -81770.4795 779.4119 0.0000 0.0000 24667.1402 -36911.6974 313.4732 -61578.8376 -36734.4676 310.8745 131.3660 143.1099 349200.2266 -2.5705 -3.6004 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 -166.106 -28.7261 -212.292 -28.7261 77.2149 -164.679 -212.292 -164.679 -242.418 GPRESSURE: 47015000 -37.3374 -75.6309 -295.152 80.5479 35.8812 -145.382 -142.229 -136.664 -276.9 PRESSAVG: 47015000 64.7621 9.1241 -10.9768 9.1241 -39.5944 19.745 -10.9768 19.745 15.484 GPRESSAVG: 47015000 65.4558 9.55079 -9.85301 7.57667 -39.3731 20.7547 -11.5132 18.0807 14.5997 TIMING: 47015000 CPU: 77224.3, 0.00919245/step Wall: 77224.3, 0.00919245/step, 7.62208 hours remaining, 3926.589844 MB of memory 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 1908.5161 10507.6659 6875.6452 74.8621 -81447.3748 540.4921 0.0000 0.0000 24460.8155 -37079.3780 310.8512 -61540.1935 -36904.6841 311.1081 -110.4362 -92.7855 350584.3165 13.5505 13.5608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47015000 LDB: ============= START OF LOAD BALANCING ============== 77229.5 LDB: ============== END OF LOAD BALANCING =============== 77229.5 LDB: =============== DONE WITH MIGRATION ================ 77229.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77229.9 LDB: Largest compute 1040 load 0.042145 is 12.8% of average load 0.328338 LDB: Average compute 0.011236 is 3.4% of average load 0.328338 LDB: TIME 77229.9 LOAD: AVG 0.328338 MAX 0.350267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77229.9 LOAD: AVG 0.328338 MAX 0.350267 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77229.9 LOAD: AVG 0.328338 MAX 0.345529 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77229.9 LDB: =============== DONE WITH MIGRATION ================ 77229.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47015500 -612.9 304.308 132.002 304.308 -760.609 -48.1112 132.002 -48.1112 -324.075 GPRESSURE: 47015500 -696.886 118.994 174.885 373.408 -684.969 30.4558 -94.0671 -59.3513 -321.166 PRESSAVG: 47015500 -22.1153 -4.67806 16.8991 -4.67806 33.5422 4.32167 16.8991 4.32167 -17.6256 GPRESSAVG: 47015500 -21.7145 -5.77456 16.6547 -5.66467 32.703 4.33915 14.5792 6.62512 -15.9727 TIMING: 47015500 CPU: 77228.9, 0.00920486/step Wall: 77228.9, 0.00920486/step, 7.63108 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47015500 1895.8314 10461.0575 6917.5367 89.0200 -81284.3357 433.4742 0.0000 0.0000 24254.3831 -37233.0327 308.2279 -61487.4158 -37061.1705 310.5926 -565.8612 -567.6736 351037.5299 -2.0663 -1.6614 PRESSURE: 47016000 -92.8484 -410.663 -120.729 -410.663 426.893 -186.767 -120.729 -186.767 -174.78 GPRESSURE: 47016000 18.7877 -534.415 -74.8325 -439.806 498.103 -275.577 -14.0262 -54.9098 -312.433 PRESSAVG: 47016000 -41.3902 -28.6685 7.03331 -28.6685 -16.2994 -32.8325 7.03331 -32.8325 0.207472 GPRESSAVG: 47016000 -41.7349 -30.621 5.67586 -27.6085 -18.6962 -34.1227 6.55787 -31.7315 0.757776 TIMING: 47016000 CPU: 77233.5, 0.00923156/step Wall: 77233.5, 0.00923156/step, 7.65193 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47016000 1864.6741 10404.4751 6895.4968 83.4239 -81561.6998 688.3514 0.0000 0.0000 24314.7999 -37310.4786 308.9956 -61625.2785 -37127.1849 309.5319 53.0883 68.1525 350649.7965 -19.1607 -19.8911 PRESSURE: 47016500 -200.838 -174.652 -142.923 -174.652 -213.973 134.965 -142.923 134.965 734.888 GPRESSURE: 47016500 -151.696 -69.2848 -86.7145 -26.2357 -179.225 127.957 -109.124 37.4735 677.884 PRESSAVG: 47016500 1.84869 -8.74104 -57.0304 -8.74104 -45.7193 31.1395 -57.0304 31.1395 -8.86567 GPRESSAVG: 47016500 -0.355747 -5.26389 -57.4969 -7.5957 -45.4 31.4548 -57.2485 31.9071 -9.07284 TIMING: 47016500 CPU: 77238.1, 0.0091824/step Wall: 77238.1, 0.0091824/step, 7.60991 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47016500 1885.9212 10482.5305 6895.8657 85.2412 -81552.4626 555.4828 0.0000 0.0000 24434.0871 -37213.3341 310.5116 -61647.4212 -37039.6159 309.2277 106.6927 115.6543 348900.6446 -17.5788 -18.2762 LDB: ============= START OF LOAD BALANCING ============== 77244.3 LDB: ============== END OF LOAD BALANCING =============== 77244.3 LDB: =============== DONE WITH MIGRATION ================ 77244.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77244.7 LDB: Largest compute 3084 load 0.045390 is 13.8% of average load 0.328236 LDB: Average compute 0.011223 is 3.4% of average load 0.328236 LDB: TIME 77244.7 LOAD: AVG 0.328236 MAX 0.360153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77244.7 LOAD: AVG 0.328236 MAX 0.360153 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77244.7 LOAD: AVG 0.328236 MAX 0.345807 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77244.7 LDB: =============== DONE WITH MIGRATION ================ 77244.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47017000 -231.718 71.4426 139.518 71.4426 -8.57359 -32.8954 139.518 -32.8954 220.031 GPRESSURE: 47017000 67.4855 64.3289 161.275 57.5402 -68.7003 66.7279 207.315 -132.427 109.366 PRESSAVG: 47017000 14.4802 -40.1568 -8.48228 -40.1568 13.8584 -8.60931 -8.48228 -8.60931 4.98712 GPRESSAVG: 47017000 15.466 -42.6564 -8.96004 -39.5825 12.4101 -8.25253 -6.79889 -9.95413 5.27689 TIMING: 47017000 CPU: 77242.8, 0.00926959/step Wall: 77242.8, 0.00926959/step, 7.68088 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47017000 1923.0954 10331.3376 6836.5303 103.8001 -81481.4913 656.9371 0.0000 0.0000 24299.3666 -37330.4242 308.7995 -61629.7909 -37152.4780 309.0737 -6.7535 36.0503 349819.6188 11.1086 11.0510 PRESSURE: 47017500 -75.8048 -21.6309 -68.3861 -21.6309 929.388 -75.7533 -68.3861 -75.7533 448.443 GPRESSURE: 47017500 70.7576 -139.668 -61.209 -82.1021 940.643 -143.79 -77.7732 -130.655 343.324 PRESSAVG: 47017500 -7.06834 -12.5316 25.1382 -12.5316 24.9694 -53.6169 25.1382 -53.6169 14.8953 GPRESSAVG: 47017500 -7.78474 -13.9005 26.5526 -13.2404 23.5474 -53.3006 26.4599 -55.5882 13.8169 TIMING: 47017500 CPU: 77247.4, 0.00922919/step Wall: 77247.4, 0.00922919/step, 7.64613 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47017500 1837.4529 10328.7626 6839.7174 83.0264 -81550.2265 758.5598 0.0000 0.0000 24566.8701 -37135.8373 312.1990 -61702.7073 -36951.4081 309.4608 434.0089 451.5749 350084.6198 10.9321 9.8598 PRESSURE: 47018000 -72.3126 48.1015 145.425 48.1015 -238.537 -87.4731 145.425 -87.4731 -79.168 GPRESSURE: 47018000 -53.4262 -44.6743 79.3691 145.772 -131.701 -45.744 105.529 0.911515 -114.569 PRESSAVG: 47018000 -57.1082 25.3945 41.4321 25.3945 17.4643 -9.23472 41.4321 -9.23472 23.1032 GPRESSAVG: 47018000 -58.4362 25.3594 40.8935 25.5883 17.4029 -9.53726 39.3808 -10.3827 22.5034 TIMING: 47018000 CPU: 77252, 0.00920538/step Wall: 77252, 0.00920538/step, 7.62512 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47018000 1845.3238 10399.5009 6931.4804 85.0851 -81459.8995 723.9722 0.0000 0.0000 24396.2125 -37078.3246 310.0302 -61474.5372 -36897.4799 310.2828 -130.0057 -99.8988 350515.2391 -5.5136 -6.1767 PRESSURE: 47018500 -249.382 108.265 29.4391 108.265 -288.069 139.117 29.4391 139.117 -337.225 GPRESSURE: 47018500 -167.828 -57.8447 -6.99752 61.6479 -255.881 114.769 198.379 203.034 -447.111 PRESSAVG: 47018500 30.3311 6.26267 37.3017 6.26267 16.4324 38.5605 37.3017 38.5605 0.208569 GPRESSAVG: 47018500 31.1293 6.5057 37.8825 5.36713 16.6156 38.3286 37.4921 38.2501 0.171767 TIMING: 47018500 CPU: 77256.6, 0.00924483/step Wall: 77256.6, 0.00924483/step, 7.65652 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47018500 1862.7595 10285.5322 6880.0553 82.6377 -81221.1560 603.4236 0.0000 0.0000 24357.9053 -37148.8424 309.5434 -61506.7477 -36967.4509 309.8873 -291.5587 -290.2734 351017.6287 15.6573 15.9722 LDB: ============= START OF LOAD BALANCING ============== 77259.1 LDB: ============== END OF LOAD BALANCING =============== 77259.1 LDB: =============== DONE WITH MIGRATION ================ 77259.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77259.4 LDB: Largest compute 732 load 0.042267 is 12.8% of average load 0.329092 LDB: Average compute 0.011227 is 3.4% of average load 0.329092 LDB: TIME 77259.4 LOAD: AVG 0.329092 MAX 0.353636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77259.4 LOAD: AVG 0.329092 MAX 0.353636 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77259.4 LOAD: AVG 0.329092 MAX 0.346661 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77259.4 LDB: =============== DONE WITH MIGRATION ================ 77259.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47019000 163.911 4.43684 -220.058 4.43684 415.733 414.591 -220.058 414.591 640.375 GPRESSURE: 47019000 409.449 -89.6751 -213.068 80.0338 285.273 482.609 -1.72908 416.702 580.753 PRESSAVG: 47019000 0.343393 -11.9458 -6.14459 -11.9458 -1.54604 2.71142 -6.14459 2.71142 9.57495 GPRESSAVG: 47019000 0.567996 -14.573 -4.97737 -10.2938 -1.33169 3.1468 -5.73362 3.99747 10.6521 TIMING: 47019000 CPU: 77261.2, 0.0092267/step Wall: 77261.2, 0.0092267/step, 7.64022 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47019000 1874.0133 10366.3130 6958.0923 93.9456 -81582.5856 776.0475 0.0000 0.0000 24463.5764 -37050.5975 310.8863 -61514.1739 -36863.7163 310.3828 406.6730 425.1583 349845.3624 2.7908 3.2962 PRESSURE: 47019500 50.5682 26.2282 -198.247 26.2282 -121.033 -689.054 -198.247 -689.054 68.228 GPRESSURE: 47019500 61.8445 -40.911 -225.465 -222.991 -82.36 -822.407 -307.82 -551.723 107.112 PRESSAVG: 47019500 5.6079 -2.73017 21.5985 -2.73017 41.5186 7.79426 21.5985 7.79426 5.42471 GPRESSAVG: 47019500 4.84046 -2.52819 23.0325 -4.01779 41.8915 6.68387 20.2428 8.75943 3.68949 TIMING: 47019500 CPU: 77265.8, 0.00924974/step Wall: 77265.8, 0.00924974/step, 7.65802 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47019500 1930.8618 10554.6948 6910.4264 78.2538 -81447.7381 411.7112 0.0000 0.0000 24430.2726 -37131.5175 310.4631 -61561.7900 -36958.8558 310.2014 -0.7457 28.8656 349448.3961 17.5171 16.8072 PRESSURE: 47020000 421.398 316.791 -339.118 316.791 289.943 -3.10551 -339.118 -3.10551 108.931 GPRESSURE: 47020000 353.257 344.137 -284.434 215.955 393.292 -70.9696 -51.2332 -76.7217 158.211 PRESSAVG: 47020000 -79.9868 -28.9076 49.5015 -28.9076 45.8114 36.6623 49.5015 36.6623 8.24265 GPRESSAVG: 47020000 -78.2662 -28.0852 48.2844 -27.7462 44.8778 36.5276 48.8091 35.3956 9.46474 TIMING: 47020000 CPU: 77270.5, 0.00924912/step Wall: 77270.5, 0.00924912/step, 7.65621 hours remaining, 3926.589844 MB of memory 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 1971.4687 10565.2373 6924.3073 95.6134 -81406.4442 609.9493 0.0000 0.0000 24371.7466 -36868.1215 309.7193 -61239.8681 -36696.8288 310.5221 273.4240 301.5868 350313.3828 -8.6443 -7.9745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47020000 WRITING COORDINATES TO DCD FILE AT STEP 47020000 WRITING COORDINATES TO RESTART FILE AT STEP 47020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 77274 LDB: ============== END OF LOAD BALANCING =============== 77274 LDB: =============== DONE WITH MIGRATION ================ 77274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77274.4 LDB: Largest compute 732 load 0.044155 is 13.4% of average load 0.329781 LDB: Average compute 0.011240 is 3.4% of average load 0.329781 LDB: TIME 77274.4 LOAD: AVG 0.329781 MAX 0.363717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77274.4 LOAD: AVG 0.329781 MAX 0.363717 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77274.4 LOAD: AVG 0.329781 MAX 0.347123 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77274.4 LDB: =============== DONE WITH MIGRATION ================ 77274.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47020500 327.58 196.086 -56.738 196.086 508.418 -281.34 -56.738 -281.34 459.111 GPRESSURE: 47020500 325.921 -50.8276 146.388 -20.9054 528.797 -219.617 -80.316 -294.742 438.911 PRESSAVG: 47020500 22.1345 28.2854 12.1594 28.2854 -1.67485 26.4683 12.1594 26.4683 20.4517 GPRESSAVG: 47020500 20.7201 27.794 12.7922 27.294 -2.10362 26.0061 12.931 26.0979 20.1532 TIMING: 47020500 CPU: 77275.3, 0.00957408/step Wall: 77275.3, 0.00957408/step, 7.92388 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47020500 1853.4308 10432.9325 6915.9389 86.3770 -81736.0063 899.3019 0.0000 0.0000 24549.0786 -36998.9466 311.9729 -61548.0252 -36818.1958 309.9780 431.7029 431.2097 350427.7466 13.6371 12.9233 PRESSURE: 47021000 461.02 208.192 143.711 208.192 241.144 173.281 143.711 173.281 457.287 GPRESSURE: 47021000 481.253 253.957 211.499 289.556 175.327 204.645 -4.02863 -30.9461 550.205 PRESSAVG: 47021000 1.95174 -39.9043 53.6626 -39.9043 -30.1444 36.1398 53.6626 36.1398 -11.9226 GPRESSAVG: 47021000 2.18553 -39.8808 53.6781 -40.1234 -30.5877 36.9005 52.089 35.3717 -10.1592 TIMING: 47021000 CPU: 77279.8, 0.00919253/step Wall: 77279.8, 0.00919253/step, 7.60682 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47021000 1866.5071 10379.1261 6880.5297 98.2834 -81471.7022 821.1194 0.0000 0.0000 24349.1454 -37076.9912 309.4321 -61426.1366 -36894.1178 310.8892 386.4835 402.2614 350509.2683 -13.3718 -12.8538 PRESSURE: 47021500 -672.673 141.349 223.315 141.349 -340.825 -80.3969 223.315 -80.3969 567.323 GPRESSURE: 47021500 -654.593 83.466 328.875 71.473 -190.328 73.408 222.445 -30.4105 424.625 PRESSAVG: 47021500 42.8294 3.79561 10.5526 3.79561 -15.5418 -5.76892 10.5526 -5.76892 31.737 GPRESSAVG: 47021500 44.3698 5.19571 9.02424 3.95684 -17.0293 -8.30775 13.3517 -4.5256 31.6328 TIMING: 47021500 CPU: 77284.5, 0.00920675/step Wall: 77284.5, 0.00920675/step, 7.61731 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47021500 1950.1343 10549.9852 6852.4113 86.8506 -81490.2365 729.9201 0.0000 0.0000 24463.5868 -36857.3483 310.8864 -61320.9351 -36679.2253 310.7574 -148.7250 -140.0987 350033.4424 19.6749 19.6578 LDB: ============= START OF LOAD BALANCING ============== 77288.7 LDB: ============== END OF LOAD BALANCING =============== 77288.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77288.8 LDB: ============= START OF LOAD BALANCING ============== 77289.1 LDB: Largest compute 454 load 0.046006 is 14.1% of average load 0.327217 LDB: Average compute 0.011234 is 3.4% of average load 0.327217 LDB: TIME 77289.1 LOAD: AVG 0.327217 MAX 0.356137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77289.1 LOAD: AVG 0.327217 MAX 0.356137 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77289.1 LOAD: AVG 0.327217 MAX 0.344287 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77289.1 LDB: =============== DONE WITH MIGRATION ================ 77289.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47022000 345.211 90.8698 107.233 90.8698 -237.258 -190.133 107.233 -190.133 -81.3581 GPRESSURE: 47022000 316.282 32.0581 132.369 35.7148 -163.089 -334.101 179.13 -93.2345 -62.8869 PRESSAVG: 47022000 -10.625 1.21221 13.4852 1.21221 12.2454 29.549 13.4852 29.549 -4.41863 GPRESSAVG: 47022000 -10.7555 -0.554571 13.8848 2.20856 11.1519 29.6224 12.727 29.1386 -4.20899 TIMING: 47022000 CPU: 77289.1, 0.00923141/step Wall: 77289.1, 0.00923141/step, 7.63643 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47022000 1946.5255 10352.7834 6874.5255 76.9613 -81015.9740 411.5672 0.0000 0.0000 24602.7248 -36750.8863 312.6546 -61353.6111 -36562.4762 311.8903 8.8650 30.1021 349565.8467 -0.9327 -1.2709 PRESSURE: 47022500 520.906 460.818 247.653 460.818 423.389 9.99448 247.653 9.99448 876.557 GPRESSURE: 47022500 536.793 304.442 150.051 356.489 467.711 19.665 311.062 198.23 864.684 PRESSAVG: 47022500 -18.8429 27.1606 41.202 27.1606 60.0191 69.5455 41.202 69.5455 7.74538 GPRESSAVG: 47022500 -18.3768 28.7138 40.3861 27.6435 60.7334 70.521 40.1591 68.7753 7.70569 TIMING: 47022500 CPU: 77293.7, 0.00925273/step Wall: 77293.7, 0.00925273/step, 7.65278 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47022500 1842.2814 10357.7824 6924.3632 87.1049 -81537.7674 744.9459 0.0000 0.0000 24479.3039 -37101.9856 311.0862 -61581.2896 -36926.6066 310.5741 606.9505 623.0626 349618.7032 16.3072 16.6874 PRESSURE: 47023000 37.42 360.411 -182.876 360.411 -13.0035 259.83 -182.876 259.83 -481.891 GPRESSURE: 47023000 95.4947 393.263 -106.507 350.752 57.3701 198.211 13.5433 241.654 -563.632 PRESSAVG: 47023000 28.0289 44.6571 -24.2964 44.6571 -50.0831 -14.8866 -24.2964 -14.8866 -0.993269 GPRESSAVG: 47023000 28.6966 44.4555 -24.2271 44.1659 -50.3326 -13.0346 -22.8968 -14.0651 0.886956 TIMING: 47023000 CPU: 77298.3, 0.00930402/step Wall: 77298.3, 0.00930402/step, 7.69391 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47023000 1879.7990 10418.5729 6952.4547 86.7539 -81162.8796 393.9961 0.0000 0.0000 24242.1962 -37189.1068 308.0730 -61431.3030 -37007.6851 309.6563 -152.4915 -136.9224 349511.9930 -7.6825 -6.9163 LDB: ============= START OF LOAD BALANCING ============== 77303.6 LDB: ============== END OF LOAD BALANCING =============== 77303.6 LDB: =============== DONE WITH MIGRATION ================ 77303.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77303.9 LDB: Largest compute 3084 load 0.043218 is 13.1% of average load 0.329162 LDB: Average compute 0.011225 is 3.4% of average load 0.329162 LDB: TIME 77303.9 LOAD: AVG 0.329162 MAX 0.354394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77303.9 LOAD: AVG 0.329162 MAX 0.354394 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77303.9 LOAD: AVG 0.329162 MAX 0.34702 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77303.9 LDB: =============== DONE WITH MIGRATION ================ 77303.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47023500 594.15 55.393 336.096 55.393 -427.037 -459.77 336.096 -459.77 292.091 GPRESSURE: 47023500 559.835 84.2042 268.088 81.697 -242.551 -399.237 335.874 -344.306 244.276 PRESSAVG: 47023500 48.4335 37.0904 -11.4993 37.0904 -47.5847 70.2093 -11.4993 70.2093 13.057 GPRESSAVG: 47023500 48.6086 39.0759 -12.0882 37.0031 -46.6481 68.754 -12.3462 69.4077 12.0976 TIMING: 47023500 CPU: 77303, 0.00923712/step Wall: 77303, 0.00923712/step, 7.6373 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47023500 1850.5354 10482.9275 6924.0968 92.8439 -81578.6024 815.6406 0.0000 0.0000 24492.8191 -36919.7392 311.2579 -61412.5583 -36744.9221 310.4776 153.0680 187.1867 349589.1334 4.6353 4.6860 PRESSURE: 47024000 -77.5146 -10.9381 -52.5315 -10.9381 -455.293 -103.172 -52.5315 -103.172 39.1466 GPRESSURE: 47024000 -41.4871 37.4323 -27.6187 57.6656 -321.485 -153.494 8.04046 -244.353 -38.3057 PRESSAVG: 47024000 -14.5759 56.3544 40.7195 56.3544 3.53543 -15.4787 40.7195 -15.4787 3.77658 GPRESSAVG: 47024000 -14.4517 56.9989 38.7605 57.9331 2.8576 -15.4938 38.6184 -15.9979 4.47879 TIMING: 47024000 CPU: 77307.6, 0.00926401/step Wall: 77307.6, 0.00926401/step, 7.65825 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47024000 1950.8863 10540.3772 6918.6439 88.8586 -81530.0502 654.4909 0.0000 0.0000 24505.2121 -36871.5812 311.4154 -61376.7933 -36707.4293 310.8101 -164.5536 -133.7594 349542.1077 -2.4213 -2.3718 PRESSURE: 47024500 -355.638 56.8439 -65.1562 56.8439 -26.6222 -49.0727 -65.1562 -49.0727 -620.431 GPRESSURE: 47024500 -321.296 155.259 -34.0666 -88.4394 -5.3642 -37.5827 97.0582 47.7938 -571.746 PRESSAVG: 47024500 5.2152 25.0294 -8.24312 25.0294 30.0426 -6.32142 -8.24312 -6.32142 22.4643 GPRESSAVG: 47024500 2.24404 23.1936 -5.76856 24.5747 31.0663 -6.18263 -7.32286 -7.6547 21.9305 TIMING: 47024500 CPU: 77312.2, 0.00924748/step Wall: 77312.2, 0.00924748/step, 7.6433 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47024500 1951.6579 10356.2552 6913.3927 82.3292 -81001.3951 285.3345 0.0000 0.0000 24560.0156 -36852.4100 312.1119 -61412.4256 -36670.5915 312.0910 -334.2304 -299.4690 351323.4076 19.2407 18.4136 LDB: ============= START OF LOAD BALANCING ============== 77318.4 LDB: ============== END OF LOAD BALANCING =============== 77318.4 LDB: =============== DONE WITH MIGRATION ================ 77318.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77318.7 LDB: Largest compute 666 load 0.044477 is 13.6% of average load 0.327043 LDB: Average compute 0.011193 is 3.4% of average load 0.327043 LDB: TIME 77318.7 LOAD: AVG 0.327043 MAX 0.353691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77318.7 LOAD: AVG 0.327043 MAX 0.353691 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77318.7 LOAD: AVG 0.327043 MAX 0.343996 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77318.7 LDB: =============== DONE WITH MIGRATION ================ 77318.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47025000 WRITING COORDINATES TO RESTART FILE AT STEP 47025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47025000 9.49295 -204.548 12.885 -204.548 624.342 459.013 12.885 459.013 352.273 GPRESSURE: 47025000 178.212 -99.8991 216.169 -116.331 414.663 424.229 11.0753 422.166 415.32 PRESSAVG: 47025000 35.5321 58.6537 72.7621 58.6537 25.0621 73.8376 72.7621 73.8376 -33.7509 GPRESSAVG: 47025000 38.4068 58.0014 72.5039 59.8091 24.2449 74.2719 71.7793 75.2539 -33.3967 TIMING: 47025000 CPU: 77316.8, 0.00925467/step Wall: 77316.8, 0.00925467/step, 7.64796 hours remaining, 3926.589844 MB of memory 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 1876.8337 10550.8064 6899.1645 83.5136 -81283.2405 616.7791 0.0000 0.0000 24481.3883 -36774.7549 311.1127 -61256.1432 -36598.0226 312.0835 328.7027 336.0650 351122.4999 8.9478 9.7517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47025000 PRESSURE: 47025500 433.13 254.101 -61.9498 254.101 472.656 230.324 -61.9498 230.324 -57.7907 GPRESSURE: 47025500 487.013 363.073 -145.197 278.463 373.423 283.841 -90.1438 298.216 64.4559 PRESSAVG: 47025500 5.57121 5.31258 51.5105 5.31258 -61.6928 34.623 51.5105 34.623 3.282 GPRESSAVG: 47025500 4.90262 6.27433 51.0375 4.59488 -60.1335 33.6745 51.2563 35.6108 5.2289 TIMING: 47025500 CPU: 77321.5, 0.00922087/step Wall: 77321.5, 0.00922087/step, 7.61875 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47025500 1950.4108 10459.9225 6890.4188 92.2231 -81596.0859 943.7542 0.0000 0.0000 24587.8603 -36671.4963 312.4657 -61259.3566 -36494.6078 312.2131 282.6651 308.2972 349633.3837 -17.6132 -16.6673 PRESSURE: 47026000 250.867 -55.2985 200.312 -55.2985 208.426 -245.326 200.312 -245.326 196.101 GPRESSURE: 47026000 392.862 77.4085 24.6299 31.4814 163.406 -112.886 120.126 -126.507 140.811 PRESSAVG: 47026000 27.5133 28.0838 42.0718 28.0838 -0.514946 70.4612 42.0718 70.4612 -0.528711 GPRESSAVG: 47026000 29.942 27.6592 40.7438 28.0044 0.345831 72.3412 42.9373 71.1219 -0.829278 TIMING: 47026000 CPU: 77326.1, 0.00923511/step Wall: 77326.1, 0.00923511/step, 7.62923 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47026000 1894.0163 10431.9235 6863.3601 82.6256 -81193.8026 490.3426 0.0000 0.0000 24640.3406 -36791.1939 313.1327 -61431.5345 -36610.0596 312.0643 218.4644 232.3594 351146.6772 8.8232 9.8195 PRESSURE: 47026500 788.313 -54.1713 121.649 -54.1713 374.527 -26.2437 121.649 -26.2437 234.793 GPRESSURE: 47026500 800.509 -18.4019 211.167 10.3693 261.191 103.061 57.3928 101.16 403.914 PRESSAVG: 47026500 22.7832 -58.636 10.7112 -58.636 39.0098 79.6855 10.7112 79.6855 -0.411164 GPRESSAVG: 47026500 23.8335 -57.9606 10.1578 -61.0807 39.1904 80.9357 12.2515 79.9038 0.71585 TIMING: 47026500 CPU: 77330.7, 0.00915416/step Wall: 77330.7, 0.00915416/step, 7.56108 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47026500 1883.1149 10497.3347 6902.3081 90.7455 -81303.8452 642.6091 0.0000 0.0000 24414.3581 -36873.3747 310.2608 -61287.7328 -36692.6019 311.3857 465.8777 488.5379 350051.7989 20.4606 21.2466 LDB: ============= START OF LOAD BALANCING ============== 77333.1 LDB: ============== END OF LOAD BALANCING =============== 77333.1 LDB: =============== DONE WITH MIGRATION ================ 77333.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77333.5 LDB: Largest compute 3083 load 0.046934 is 14.3% of average load 0.327955 LDB: Average compute 0.011204 is 3.4% of average load 0.327955 LDB: TIME 77333.5 LOAD: AVG 0.327955 MAX 0.357481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77333.5 LOAD: AVG 0.327955 MAX 0.357481 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77333.5 LOAD: AVG 0.327955 MAX 0.34565 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77333.5 LDB: =============== DONE WITH MIGRATION ================ 77333.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47027000 -90.2476 195.841 -92.5429 195.841 165.492 148.453 -92.5429 148.453 -373.457 GPRESSURE: 47027000 28.7641 228.899 -91.9582 -76.3959 163.849 162.347 10.9774 82.9299 -425.247 PRESSAVG: 47027000 55.4387 -4.08958 -1.00824 -4.08958 -13.6641 67.2407 -1.00824 67.2407 33.57 GPRESSAVG: 47027000 55.4821 -5.42556 0.10174 -4.2991 -11.0787 65.4427 0.887879 66.6358 32.0502 TIMING: 47027000 CPU: 77335.3, 0.00921796/step Wall: 77335.3, 0.00921796/step, 7.6125 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47027000 1918.2343 10535.5629 6881.5909 87.9753 -81513.4709 743.5614 0.0000 0.0000 24388.8185 -36957.7275 309.9363 -61346.5461 -36774.5454 311.4936 -99.4043 -77.5449 350970.0733 25.1149 25.4845 PRESSURE: 47027500 -73.7771 272.646 13.6159 272.646 -140.023 100.122 13.6159 100.122 -505.603 GPRESSURE: 47027500 3.20285 187.871 91.1877 260.714 -112.047 112.55 49.8084 6.43184 -597.158 PRESSAVG: 47027500 54.4789 1.1561 8.12722 1.1561 -31.359 58.2394 8.12722 58.2394 29.6925 GPRESSAVG: 47027500 54.0876 1.75039 9.52112 1.14719 -31.0909 58.2148 8.00569 59.6976 29.8996 TIMING: 47027500 CPU: 77339.9, 0.00918479/step Wall: 77339.9, 0.00918479/step, 7.58383 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47027500 1943.3405 10481.0147 6905.8262 93.6643 -81428.6943 487.4525 0.0000 0.0000 24546.3710 -36971.0251 311.9385 -61517.3962 -36792.8524 310.6033 -239.8010 -235.3340 350653.0633 17.6041 17.6321 PRESSURE: 47028000 -166.38 364.438 -275.878 364.438 117.912 -64.1938 -275.878 -64.1938 576.273 GPRESSURE: 47028000 -1.61613 263.316 -103.407 267.765 51.8633 181.346 -321.201 6.40211 494.933 PRESSAVG: 47028000 -41.8416 -25.1705 37.976 -25.1705 -14.3237 17.7793 37.976 17.7793 5.79986 GPRESSAVG: 47028000 -42.7566 -23.749 35.7815 -26.7513 -12.6705 18.4104 38.9902 17.6529 6.73234 TIMING: 47028000 CPU: 77344.4, 0.00917142/step Wall: 77344.4, 0.00917142/step, 7.57151 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47028000 1922.0171 10475.3000 6888.9837 92.0977 -81321.6486 601.4957 0.0000 0.0000 24472.2357 -36869.5186 310.9964 -61341.7543 -36686.8526 310.7628 175.9352 181.7267 350323.8957 -16.7885 -16.2316 LDB: ============= START OF LOAD BALANCING ============== 77347.8 LDB: ============== END OF LOAD BALANCING =============== 77347.8 LDB: =============== DONE WITH MIGRATION ================ 77347.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77348.2 LDB: Largest compute 3084 load 0.043666 is 13.3% of average load 0.328206 LDB: Average compute 0.011202 is 3.4% of average load 0.328206 LDB: TIME 77348.2 LOAD: AVG 0.328206 MAX 0.354966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77348.2 LOAD: AVG 0.328206 MAX 0.354966 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77348.2 LOAD: AVG 0.328206 MAX 0.34593 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77348.2 LDB: =============== DONE WITH MIGRATION ================ 77348.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47028500 335.249 333.677 -20.62 333.677 239.82 -130.126 -20.62 -130.126 230.656 GPRESSURE: 47028500 382.042 512.75 -211.556 250.494 184.972 -230.209 -112.295 -15.9312 259.241 PRESSAVG: 47028500 -4.66413 64.3138 23.7878 64.3138 7.83281 24.8036 23.7878 24.8036 20.4857 GPRESSAVG: 47028500 -5.37366 63.9192 24.5616 66.0387 9.47563 24.3879 22.2212 23.9428 21.2657 TIMING: 47028500 CPU: 77349.1, 0.00926025/step Wall: 77349.1, 0.00926025/step, 7.64357 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47028500 1874.4036 10368.9448 6959.2193 100.2542 -81382.1224 768.8047 0.0000 0.0000 24434.7755 -36875.7203 310.5203 -61310.4957 -36700.8067 311.1275 268.5751 275.4184 349783.9675 7.8848 8.4559 PRESSURE: 47029000 542.283 65.7714 -12.683 65.7714 258.153 -219.102 -12.683 -219.102 662.042 GPRESSURE: 47029000 539.196 8.92868 -47.9118 133.776 301.414 -260.164 70.8848 -263.244 608.831 PRESSAVG: 47029000 -85.753 19.2975 -43.9105 19.2975 59.0795 52.9574 -43.9105 52.9574 -25.8081 GPRESSAVG: 47029000 -87.1221 19.2239 -43.9069 17.7065 59.6862 54.4053 -43.6366 52.9364 -26.2259 TIMING: 47029000 CPU: 77353.7, 0.00921585/step Wall: 77353.7, 0.00921585/step, 7.60564 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47029000 1869.2662 10489.0160 6893.3510 93.8458 -81595.4937 836.9362 0.0000 0.0000 24431.6169 -36981.4614 310.4802 -61413.0783 -36813.0038 309.9475 487.4930 483.1470 349646.5972 -17.4939 -17.8872 PRESSURE: 47029500 -713.841 119.916 173.685 119.916 -272.208 388.738 173.685 388.738 -6.99258 GPRESSURE: 47029500 -486.426 48.7858 269.248 32.5895 -340.807 330.29 282.984 334.59 -1.82226 PRESSAVG: 47029500 -54.1294 0.377812 8.02693 0.377812 25.8076 43.2322 8.02693 43.2322 -23.4514 GPRESSAVG: 47029500 -53.8205 -0.378421 8.19909 1.72442 25.3556 42.1803 7.15405 44.9811 -21.3616 TIMING: 47029500 CPU: 77358.3, 0.00923611/step Wall: 77358.3, 0.00923611/step, 7.62107 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47029500 1871.6911 10269.4459 6860.8096 98.6892 -81310.3987 554.7608 0.0000 0.0000 24324.1241 -37330.8780 309.1141 -61655.0020 -37153.0046 310.4742 -331.0141 -276.3518 351332.0172 -17.2577 -16.6088 LDB: ============= START OF LOAD BALANCING ============== 77362.6 LDB: ============== END OF LOAD BALANCING =============== 77362.6 LDB: =============== DONE WITH MIGRATION ================ 77362.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77362.9 LDB: Largest compute 3083 load 0.042623 is 13.0% of average load 0.327658 LDB: Average compute 0.011189 is 3.4% of average load 0.327658 LDB: TIME 77363 LOAD: AVG 0.327658 MAX 0.350774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77363 LOAD: AVG 0.327658 MAX 0.350774 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77363 LOAD: AVG 0.327658 MAX 0.345465 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77363 LDB: =============== DONE WITH MIGRATION ================ 77363 Info: useSync: 1 useProxySync: 0 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 -324.375 -375.787 160.866 -375.787 80.5585 306.479 160.866 306.479 -158.498 GPRESSURE: 47030000 -361.529 -341.652 77.557 -201.409 31.0355 186.524 -32.5366 245.017 -31.2959 PRESSAVG: 47030000 -27.9882 -47.4008 8.97719 -47.4008 13.2154 15.1057 8.97719 15.1057 -2.30572 GPRESSAVG: 47030000 -29.8826 -44.7675 6.60328 -47.3834 12.1626 16.4706 9.93361 11.5478 -2.21898 TIMING: 47030000 CPU: 77363, 0.00932119/step Wall: 77363, 0.00932119/step, 7.68998 hours remaining, 3926.589844 MB of memory 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 1936.3475 10373.0595 6866.7435 88.3189 -81463.7700 556.4196 0.0000 0.0000 24400.7841 -37242.0969 310.0883 -61642.8811 -37069.7181 309.5868 -134.1046 -120.5966 349612.8952 -5.6929 -6.6463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47030000 PRESSURE: 47030500 -628.639 -18.7325 145.754 -18.7325 -323.173 207.137 145.754 207.137 -693.796 GPRESSURE: 47030500 -657.712 29.0171 140.195 -111.138 -323.1 148.548 89.6779 130.49 -651.181 PRESSAVG: 47030500 -7.07486 14.525 -32.5582 14.525 -73.3845 21.1798 -32.5582 21.1798 -11.5017 GPRESSAVG: 47030500 -7.32164 14.58 -31.6503 13.7335 -74.8766 20.4754 -35.3985 20.9657 -10.0012 TIMING: 47030500 CPU: 77367.6, 0.00920253/step Wall: 77367.6, 0.00920253/step, 7.59081 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47030500 1941.0186 10408.3233 6910.0365 89.3070 -81335.9061 544.5902 0.0000 0.0000 24347.5225 -37095.1080 309.4115 -61442.6305 -36903.0761 309.8172 -548.5359 -543.9978 351824.4912 -30.6537 -30.7331 PRESSURE: 47031000 140.058 -297.546 -276.365 -297.546 45.0144 -241.198 -276.365 -241.198 276.356 GPRESSURE: 47031000 107.033 -346.396 -287.516 -329.487 245.459 -245.411 -151.25 -261.858 225.663 PRESSAVG: 47031000 -3.92724 -107.783 -51.3451 -107.783 -23.2011 7.94278 -51.3451 7.94278 18.1678 GPRESSAVG: 47031000 -3.44697 -107.426 -50.7918 -109.189 -20.5893 8.24035 -51.812 8.16533 16.1624 TIMING: 47031000 CPU: 77372.2, 0.00925698/step Wall: 77372.2, 0.00925698/step, 7.63443 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47031000 1896.9611 10389.5643 6839.7704 86.1474 -81330.7001 555.2226 0.0000 0.0000 24525.3477 -37037.6866 311.6713 -61563.0343 -36872.8629 309.4445 153.8095 192.7185 351628.9928 -2.9869 -2.6246 LDB: ============= START OF LOAD BALANCING ============== 77377.4 LDB: ============== END OF LOAD BALANCING =============== 77377.4 LDB: =============== DONE WITH MIGRATION ================ 77377.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77377.8 LDB: Largest compute 3083 load 0.042754 is 13.1% of average load 0.326615 LDB: Average compute 0.011206 is 3.4% of average load 0.326615 LDB: TIME 77377.8 LOAD: AVG 0.326615 MAX 0.351879 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77377.8 LOAD: AVG 0.326615 MAX 0.351879 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77377.8 LOAD: AVG 0.326615 MAX 0.344372 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77377.8 LDB: =============== DONE WITH MIGRATION ================ 77377.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47031500 171.997 -242.995 52.9303 -242.995 273.35 336.142 52.9303 336.142 -29.2192 GPRESSURE: 47031500 185.906 -159.77 -25.944 -189.548 282.552 252.43 -230.798 259.603 12.997 PRESSAVG: 47031500 30.2683 -55.125 -78.3307 -55.125 -22.3109 -2.76957 -78.3307 -2.76957 -24.6323 GPRESSAVG: 47031500 30.7219 -57.3597 -78.5162 -57.1938 -20.2514 -2.33679 -77.8301 -4.24194 -22.795 TIMING: 47031500 CPU: 77376.8, 0.00921166/step Wall: 77376.8, 0.00921166/step, 7.59578 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47031500 1852.4780 10425.8128 6834.9258 95.5338 -81183.9278 543.8379 0.0000 0.0000 24399.0618 -37032.2777 310.0665 -61431.3395 -36841.9629 310.5750 138.7090 160.4848 353078.3436 -5.5583 -4.1082 PRESSURE: 47032000 -390.822 210.889 -216.094 210.889 -727.912 -190.501 -216.094 -190.501 -111.381 GPRESSURE: 47032000 -283.93 80.0648 -279.529 172.727 -636.895 -138.276 -324.327 -158.389 -258.7 PRESSAVG: 47032000 -15.0189 8.01366 -56.175 8.01366 5.13084 29.93 -56.175 29.93 -24.379 GPRESSAVG: 47032000 -14.2902 8.70742 -57.985 8.59432 3.55004 31.8267 -56.4847 30.3397 -24.3347 TIMING: 47032000 CPU: 77381.4, 0.00918325/step Wall: 77381.4, 0.00918325/step, 7.57108 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47032000 1895.1571 10491.4032 6860.2718 93.9106 -81628.9748 703.2767 0.0000 0.0000 24435.0929 -37149.8624 310.5243 -61584.9553 -36957.3478 309.3884 -410.0384 -393.1752 351270.4290 -11.4224 -11.6916 PRESSURE: 47032500 -95.1853 -437.09 25.7444 -437.09 -421.781 466.059 25.7444 466.059 -35.77 GPRESSURE: 47032500 -143.576 -391.628 24.9262 -251.1 -353.193 498.621 14.7686 465.194 -21.2844 PRESSAVG: 47032500 16.2307 -22.9419 -16.7288 -22.9419 8.14411 26.6837 -16.7288 26.6837 2.57762 GPRESSAVG: 47032500 16.5744 -23.2789 -16.3666 -22.307 9.44823 26.8751 -18.4009 27.4057 1.94767 TIMING: 47032500 CPU: 77386, 0.00917938/step Wall: 77386, 0.00917938/step, 7.56662 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47032500 1897.9309 10577.7645 6825.1453 95.7309 -81579.5083 608.6831 0.0000 0.0000 24539.2139 -37035.0396 311.8475 -61574.2535 -36848.6527 309.9541 -184.2454 -172.6846 352083.6810 8.9841 9.3234 LDB: ============= START OF LOAD BALANCING ============== 77392.1 LDB: ============== END OF LOAD BALANCING =============== 77392.1 LDB: =============== DONE WITH MIGRATION ================ 77392.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77392.4 LDB: Largest compute 3083 load 0.046875 is 14.4% of average load 0.326501 LDB: Average compute 0.011131 is 3.4% of average load 0.326501 LDB: TIME 77392.4 LOAD: AVG 0.326501 MAX 0.35104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77392.5 LOAD: AVG 0.326501 MAX 0.35104 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77392.5 LOAD: AVG 0.326501 MAX 0.34422 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77392.5 LDB: =============== DONE WITH MIGRATION ================ 77392.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47033000 -505.262 2.05863 -167.303 2.05863 -465.606 -133.476 -167.303 -133.476 -456.744 GPRESSURE: 47033000 -495.501 -64.431 -33.0727 -43.0023 -336.303 65.63 -252.984 -144.246 -521.259 PRESSAVG: 47033000 -10.3814 -66.914 -4.09392 -66.914 -10.3914 55.663 -4.09392 55.663 -7.02266 GPRESSAVG: 47033000 -10.3088 -68.724 -3.3682 -68.3562 -10.8852 54.7002 -5.49705 53.6194 -7.02986 TIMING: 47033000 CPU: 77390.5, 0.00914642/step Wall: 77390.5, 0.00914642/step, 7.53817 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47033000 1932.2432 10388.5327 6905.4183 89.1525 -81290.0917 726.3885 0.0000 0.0000 24244.0506 -37004.3061 308.0965 -61248.3566 -36821.5771 310.4802 -475.8708 -451.0210 353236.5964 -9.2651 -9.4080 PRESSURE: 47033500 -328.732 -185.61 -180.973 -185.61 -47.8588 15.5627 -180.973 15.5627 494.977 GPRESSURE: 47033500 -227.293 -240.153 -149.282 -12.5864 -187.463 54.0326 -93.8307 -5.08398 568.346 PRESSAVG: 47033500 -37.6797 -4.9126 -30.8445 -4.9126 32.7735 26.4532 -30.8445 26.4532 -4.25134 GPRESSAVG: 47033500 -38.1583 -3.99306 -31.0222 -5.83985 32.0847 27.4122 -31.2783 26.7493 -2.28566 TIMING: 47033500 CPU: 77395.1, 0.00912344/step Wall: 77395.1, 0.00912344/step, 7.51797 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47033500 1921.5602 10499.3043 6873.3541 84.3961 -81516.4362 773.3446 0.0000 0.0000 24320.1533 -37044.3234 309.0637 -61364.4767 -36862.6145 310.1525 39.4622 51.1964 351978.7961 -3.0525 -2.7864 PRESSURE: 47034000 180.365 -297.897 32.7632 -297.897 -300.773 443.597 32.7632 443.597 -831.516 GPRESSURE: 47034000 190.596 -118.707 -29.9578 -74.0143 -399.996 369.835 44.7549 387.688 -673.38 PRESSAVG: 47034000 -53.1462 -40.8977 -22.5809 -40.8977 19.1748 15.6203 -22.5809 15.6203 -23.4957 GPRESSAVG: 47034000 -52.2467 -38.0334 -23.8368 -41.3094 19.8622 16.6992 -20.6835 16.7898 -24.806 TIMING: 47034000 CPU: 77399.7, 0.0091294/step Wall: 77399.7, 0.0091294/step, 7.52161 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47034000 1889.5831 10429.3645 6909.7511 90.1235 -81456.2475 567.6453 0.0000 0.0000 24501.7845 -37067.9955 311.3719 -61569.7800 -36887.2237 310.4797 -317.3080 -294.2597 350299.1659 -19.1557 -19.0635 PRESSURE: 47034500 583.323 -68.8792 109.949 -68.8792 386.988 371.608 109.949 371.608 279.919 GPRESSURE: 47034500 659.078 -224.913 20.1033 31.0545 271.619 249.621 173.173 291.369 486.861 PRESSAVG: 47034500 43.6454 6.44606 -25.6273 6.44606 13.3391 -4.79362 -25.6273 -4.79362 3.11501 GPRESSAVG: 47034500 43.3541 3.39411 -24.3659 5.86018 13.6141 -6.50659 -24.9899 -5.21616 3.30201 TIMING: 47034500 CPU: 77404.3, 0.00918211/step Wall: 77404.3, 0.00918211/step, 7.56376 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47034500 1874.1504 10493.0427 6858.1328 102.1041 -81514.6378 739.1553 0.0000 0.0000 24229.8487 -37218.2036 307.9161 -61448.0524 -37053.0234 309.6527 416.7433 472.5192 349489.7459 20.0332 20.0901 LDB: ============= START OF LOAD BALANCING ============== 77406.7 LDB: ============== END OF LOAD BALANCING =============== 77406.7 LDB: =============== DONE WITH MIGRATION ================ 77406.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77407.1 LDB: Largest compute 732 load 0.047379 is 14.4% of average load 0.328816 LDB: Average compute 0.011216 is 3.4% of average load 0.328816 LDB: TIME 77407.1 LOAD: AVG 0.328816 MAX 0.359868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77407.1 LOAD: AVG 0.328816 MAX 0.359868 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77407.1 LOAD: AVG 0.328816 MAX 0.346677 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77407.1 LDB: =============== DONE WITH MIGRATION ================ 77407.1 Info: useSync: 1 useProxySync: 0 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 299.243 -179.124 276.124 -179.124 -657.944 -217.904 276.124 -217.904 59.2751 GPRESSURE: 47035000 262.426 -151.055 171.821 -102.329 -370.618 -402.165 236.459 -27.2523 -78.4077 PRESSAVG: 47035000 -36.1679 19.8426 10.8352 19.8426 28.8701 9.68099 10.8352 9.68099 6.86999 GPRESSAVG: 47035000 -36.4078 19.5948 10.669 22.4598 29.1657 9.16228 8.88715 10.1453 6.97302 TIMING: 47035000 CPU: 77408.9, 0.00929484/step Wall: 77408.9, 0.00929484/step, 7.65534 hours remaining, 3926.589844 MB of memory 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 1927.4422 10301.1139 6893.5737 97.3004 -81589.4012 655.1613 0.0000 0.0000 24473.2311 -37241.5787 311.0090 -61714.8098 -37053.0377 308.6588 -99.8084 -62.2000 351324.0256 -0.1426 -0.0897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47035000 PRESSURE: 47035500 -353.891 110.774 71.9017 110.774 -462.068 153.011 71.9017 153.011 -413.588 GPRESSURE: 47035500 -480.887 364.389 82.262 337.613 -451.951 127.944 0.947551 259.517 -239.97 PRESSAVG: 47035500 17.708 -41.8136 -38.5491 -41.8136 -56.2568 -23.0483 -38.5491 -23.0483 0.146584 GPRESSAVG: 47035500 18.5281 -40.0467 -39.606 -41.4311 -56.0973 -23.7172 -36.5951 -22.1905 1.91969 TIMING: 47035500 CPU: 77413.5, 0.00919142/step Wall: 77413.5, 0.00919142/step, 7.56888 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47035500 1927.9076 10560.1056 6910.4053 95.8512 -81346.5834 473.8636 0.0000 0.0000 24571.5631 -36806.8868 312.2586 -61378.4500 -36631.8239 310.5655 -409.8489 -390.9363 350028.6703 -12.8007 -11.8832 PRESSURE: 47036000 105.164 -34.9085 298.746 -34.9085 243.206 266.931 298.746 266.931 -43.4311 GPRESSURE: 47036000 75.0113 -20.8948 217.746 -100.055 218.074 261.134 391.225 148.217 62.2369 PRESSAVG: 47036000 -0.447797 36.7345 -37.2479 36.7345 55.3343 3.70132 -37.2479 3.70132 -38.7378 GPRESSAVG: 47036000 1.28111 34.6675 -37.294 35.39 55.1782 3.20964 -38.8381 3.50123 -39.0118 TIMING: 47036000 CPU: 77418.1, 0.00922855/step Wall: 77418.1, 0.00922855/step, 7.59817 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47036000 1896.5411 10535.8134 6904.1741 93.8045 -81356.6747 670.9841 0.0000 0.0000 24303.5528 -36951.8048 308.8527 -61255.3575 -36773.4021 311.9773 101.6462 118.4409 351483.6277 5.3829 5.8158 LDB: ============= START OF LOAD BALANCING ============== 77421.5 LDB: ============== END OF LOAD BALANCING =============== 77421.5 LDB: =============== DONE WITH MIGRATION ================ 77421.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77421.9 LDB: Largest compute 732 load 0.043952 is 13.4% of average load 0.328072 LDB: Average compute 0.011211 is 3.4% of average load 0.328072 LDB: TIME 77421.9 LOAD: AVG 0.328072 MAX 0.351508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77421.9 LOAD: AVG 0.328072 MAX 0.351508 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77421.9 LOAD: AVG 0.328072 MAX 0.345913 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77421.9 LDB: =============== DONE WITH MIGRATION ================ 77421.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47036500 -251.151 -105.818 4.64279 -105.818 -54.2595 272.475 4.64279 272.475 -226.922 GPRESSURE: 47036500 -106.96 -108.608 -31.7713 12.9671 -68.9854 210.568 8.08648 449.337 -288.719 PRESSAVG: 47036500 -29.4891 5.06168 -8.26271 5.06168 -22.5769 7.12863 -8.26271 7.12863 0.80642 GPRESSAVG: 47036500 -30.6135 6.23113 -7.1988 5.31016 -23.6659 6.80322 -6.73925 5.98474 1.187 TIMING: 47036500 CPU: 77422.8, 0.00926903/step Wall: 77422.8, 0.00926903/step, 7.63021 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47036500 1864.1616 10529.8701 6874.2322 90.1697 -81399.2108 677.3897 0.0000 0.0000 24455.9559 -36907.4316 310.7895 -61363.3875 -36727.5463 311.1373 -177.4442 -154.8882 351840.0725 -17.0865 -17.6975 PRESSURE: 47037000 44.4873 -23.5784 210.973 -23.5784 142.172 -43.9734 210.973 -43.9734 -192.167 GPRESSURE: 47037000 27.5092 -23.5117 297.683 83.5298 29.0256 167.197 166.188 -73.1626 -77.708 PRESSAVG: 47037000 67.6554 55.7213 7.59221 55.7213 -12.093 18.0949 7.59222 18.0949 52.1226 GPRESSAVG: 47037000 69.5914 54.1635 6.07058 53.9687 -13.8629 18.7724 7.67913 16.6076 52.6233 TIMING: 47037000 CPU: 77427.4, 0.00922273/step Wall: 77427.4, 0.00922273/step, 7.59082 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47037000 1899.8430 10416.5809 6898.0009 93.1509 -81389.3729 525.2494 0.0000 0.0000 24416.0728 -37140.4751 310.2826 -61556.5479 -36958.5234 309.6978 -1.8361 -7.0577 351161.9305 35.8950 36.1173 PRESSURE: 47037500 -227.208 79.0203 -302.879 79.0203 5.10195 388.008 -302.879 388.008 -662.611 GPRESSURE: 47037500 -134.793 116.711 -225.197 61.4505 -2.14015 330.168 -279.396 446.63 -688.961 PRESSAVG: 47037500 25.3832 31.8835 -41.8889 31.8835 -21.8754 17.3687 -41.8889 17.3687 -30.8693 GPRESSAVG: 47037500 24.9203 31.0689 -39.7551 33.2834 -22.6777 19.0018 -42.1547 17.1102 -30.1426 TIMING: 47037500 CPU: 77431.9, 0.00913414/step Wall: 77431.9, 0.00913414/step, 7.51663 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47037500 1874.6540 10424.1111 6865.2931 89.8629 -81302.5460 570.2055 0.0000 0.0000 24462.1010 -37016.3184 310.8676 -61478.4194 -36846.0517 309.2208 -294.9055 -275.2979 352149.0986 -9.1205 -9.3000 LDB: ============= START OF LOAD BALANCING ============== 77436.2 LDB: ============== END OF LOAD BALANCING =============== 77436.2 LDB: =============== DONE WITH MIGRATION ================ 77436.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77436.6 LDB: Largest compute 3083 load 0.043975 is 13.4% of average load 0.327289 LDB: Average compute 0.011202 is 3.4% of average load 0.327289 LDB: TIME 77436.6 LOAD: AVG 0.327289 MAX 0.352074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77436.6 LOAD: AVG 0.327289 MAX 0.352074 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77436.6 LOAD: AVG 0.327289 MAX 0.344647 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77436.6 LDB: =============== DONE WITH MIGRATION ================ 77436.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47038000 -317.628 -210.433 432.642 -210.433 -90.6082 11.9396 432.642 11.9396 -284.092 GPRESSURE: 47038000 -202.866 -234.346 482.296 -48.0086 -60.2257 -45.495 259.05 170.984 -357.919 PRESSAVG: 47038000 34.2133 46.3767 -35.6643 46.3767 -57.2583 7.05127 -35.6643 7.05127 29.3225 GPRESSAVG: 47038000 36.9569 46.3183 -35.6952 47.5927 -59.5616 4.88974 -35.8599 6.54287 29.606 TIMING: 47038000 CPU: 77436.5, 0.00917051/step Wall: 77436.5, 0.00917051/step, 7.54529 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47038000 1876.7034 10409.4402 6865.2568 82.9299 -81404.2679 538.1926 0.0000 0.0000 24257.4810 -37374.2641 308.2672 -61631.7450 -37192.0668 309.8753 -230.7760 -207.0035 350505.2010 2.0925 2.3338 PRESSURE: 47038500 -195.661 102.731 -63.683 102.731 -314.107 331.052 -63.683 331.052 -103.684 GPRESSURE: 47038500 -108.451 97.739 -50.1912 32.7303 -211.714 283.618 -147.824 271.783 -199.247 PRESSAVG: 47038500 59.8615 11.205 -39.7194 11.205 -8.89588 -10.7492 -39.7194 -10.7492 6.02521 GPRESSAVG: 47038500 58.9855 12.9252 -40.565 9.24195 -6.84226 -9.95208 -37.494 -10.9247 5.99942 TIMING: 47038500 CPU: 77441.1, 0.00918277/step Wall: 77441.1, 0.00918277/step, 7.5541 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47038500 1899.6532 10520.4499 6813.8084 81.6930 -81422.5121 622.8354 0.0000 0.0000 24240.6184 -37243.4538 308.0529 -61484.0723 -37064.9954 309.1922 -204.4838 -173.1374 350895.5196 18.9969 19.3809 PRESSURE: 47039000 61.447 -135.412 133.277 -135.412 133.42 -379.887 133.277 -379.887 66.1792 GPRESSURE: 47039000 118.899 42.9011 88.7155 -129.374 168.535 -286.546 164.779 -326.112 12.0638 PRESSAVG: 47039000 -38.9086 -23.6519 13.9917 -23.6519 38.7662 -1.50826 13.9917 -1.50826 -33.4561 GPRESSAVG: 47039000 -37.4243 -24.3895 14.1261 -23.5924 40.1198 -2.59547 12.427 0.440408 -33.0783 TIMING: 47039000 CPU: 77445.7, 0.00923894/step Wall: 77445.7, 0.00923894/step, 7.59903 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47039000 1878.9680 10375.5706 6859.3263 91.6426 -81231.7099 630.7871 0.0000 0.0000 24188.9057 -37206.5096 307.3958 -61395.4153 -37037.1397 308.4594 87.0154 99.8326 352034.6062 -11.1995 -10.1276 LDB: ============= START OF LOAD BALANCING ============== 77450.9 LDB: ============== END OF LOAD BALANCING =============== 77450.9 LDB: =============== DONE WITH MIGRATION ================ 77450.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77451.3 LDB: Largest compute 1040 load 0.042589 is 13.0% of average load 0.327869 LDB: Average compute 0.011194 is 3.4% of average load 0.327869 LDB: TIME 77451.3 LOAD: AVG 0.327869 MAX 0.351473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77451.3 LOAD: AVG 0.327869 MAX 0.351473 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77451.3 LOAD: AVG 0.327869 MAX 0.34541 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77451.3 LDB: =============== DONE WITH MIGRATION ================ 77451.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47039500 -0.222209 -343.088 -47.1238 -343.088 559.057 40.5265 -47.1238 40.5265 -212.653 GPRESSURE: 47039500 78.1763 -325.417 0.80934 -72.0144 532.36 302.438 90.3071 -89.2563 -279.825 PRESSAVG: 47039500 4.08232 -14.14 2.52325 -14.14 -49.8808 -42.272 2.52325 -42.272 15.236 GPRESSAVG: 47039500 6.72505 -13.8294 4.57896 -15.9164 -51.2197 -42.8897 1.50839 -44.9273 14.676 TIMING: 47039500 CPU: 77450.3, 0.00923181/step Wall: 77450.3, 0.00923181/step, 7.59188 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47039500 1938.9899 10323.3098 6827.7017 92.9914 -81651.3743 830.8723 0.0000 0.0000 24300.3370 -37337.1721 308.8118 -61637.5092 -37162.8000 308.3563 115.3939 110.2371 351268.7352 -10.1875 -9.9395 WRITING COORDINATES TO DCD FILE AT STEP 47040000 WRITING COORDINATES TO RESTART FILE AT STEP 47040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47040000 -942.551 -251.313 -41.051 -251.313 -1006.58 452.486 -41.051 452.486 -715.292 GPRESSURE: 47040000 -836.865 -105.18 -64.8917 -336.222 -1086.19 413.479 -16.9949 456.6 -656.253 PRESSAVG: 47040000 12.7252 8.09284 -17.0216 8.09284 -42.9082 -6.60974 -17.0216 -6.60974 -4.14704 GPRESSAVG: 47040000 13.6109 8.95506 -17.2577 9.09583 -42.5827 -6.62432 -16.9983 -8.60086 -5.3941 TIMING: 47040000 CPU: 77454.9, 0.0091787/step Wall: 77454.9, 0.00917869/step, 7.54693 hours remaining, 3926.589844 MB of memory 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 1999.2505 10538.4309 6840.4826 98.3177 -81094.3300 310.2082 0.0000 0.0000 24386.7638 -36920.8763 309.9102 -61307.6401 -36734.3372 309.6811 -888.1414 -859.7690 351888.9048 -11.4433 -11.4553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47040000 PRESSURE: 47040500 -150.857 -84.0783 -12.2827 -84.0783 -32.3353 -162.191 -12.2827 -162.191 -48.7268 GPRESSURE: 47040500 -156.579 -101.899 -148.311 -9.86594 -3.14221 -162.683 101.64 -101.266 -20.0949 PRESSAVG: 47040500 1.94942 29.0765 -111.926 29.0765 5.97489 7.14258 -111.926 7.14258 67.8045 GPRESSAVG: 47040500 0.94684 30.932 -112.535 28.238 5.46636 7.41737 -111.437 7.43168 67.6324 TIMING: 47040500 CPU: 77459.5, 0.00919618/step Wall: 77459.5, 0.00919618/step, 7.56003 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47040500 1916.0202 10463.2033 6775.7205 90.9969 -81516.3124 694.9491 0.0000 0.0000 24523.1498 -37052.2724 311.6434 -61575.4222 -36870.2597 310.3239 -77.3062 -59.9388 351051.5037 25.2429 24.6819 LDB: ============= START OF LOAD BALANCING ============== 77465.7 LDB: ============== END OF LOAD BALANCING =============== 77465.7 LDB: =============== DONE WITH MIGRATION ================ 77465.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77466 LDB: Largest compute 798 load 0.045260 is 13.8% of average load 0.327493 LDB: Average compute 0.011207 is 3.4% of average load 0.327493 LDB: TIME 77466 LOAD: AVG 0.327493 MAX 0.351674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77466 LOAD: AVG 0.327493 MAX 0.351674 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77466 LOAD: AVG 0.327493 MAX 0.345134 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77466 LDB: =============== DONE WITH MIGRATION ================ 77466.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47041000 14.1308 -173.325 193.111 -173.325 109.887 204.055 193.111 204.055 -310.065 GPRESSURE: 47041000 90.5616 -187.807 308.157 -151.689 56.0171 341.348 258.63 104.415 -256.94 PRESSAVG: 47041000 -7.02812 23.2204 -22.9361 23.2204 -9.60332 -4.10265 -22.9361 -4.10265 5.11768 GPRESSAVG: 47041000 -8.60368 24.2305 -22.5446 23.9692 -9.21667 -4.75835 -23.7081 -2.94934 5.45829 TIMING: 47041000 CPU: 77464.1, 0.00921962/step Wall: 77464.1, 0.00921963/step, 7.57802 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47041000 1883.9545 10231.2808 6836.6931 75.7943 -81433.9416 647.3424 0.0000 0.0000 24361.8331 -37397.0434 309.5933 -61758.8765 -37212.5439 308.8780 -62.0156 -36.7871 350458.8220 -3.8379 -4.1207 PRESSURE: 47041500 -539.136 -16.4257 204.379 -16.4257 -437.374 198.721 204.379 198.721 -113.397 GPRESSURE: 47041500 -447.8 -149.969 147.197 79.8069 -371.645 283.905 119.671 -68.4579 -199.424 PRESSAVG: 47041500 65.8623 -3.2157 34.1692 -3.2157 -16.3535 91.7794 34.1692 91.7794 1.17231 GPRESSAVG: 47041500 64.6903 -5.49757 34.0157 -3.01711 -14.9626 91.1932 33.8576 93.2443 0.930079 TIMING: 47041500 CPU: 77468.7, 0.00917443/step Wall: 77468.7, 0.00917443/step, 7.5396 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47041500 1922.7921 10424.7818 6863.8412 85.5944 -81529.2614 742.5412 0.0000 0.0000 24451.0782 -37038.6324 310.7275 -61489.7106 -36866.1158 309.4911 -363.3024 -339.6227 351452.9426 16.8937 16.8859 PRESSURE: 47042000 -458.095 -286.717 -198.023 -286.717 -337.337 252.091 -198.023 252.091 -349.769 GPRESSURE: 47042000 -393.368 -197.329 -96.7807 -80.0826 -378.953 348.648 -321.96 160.048 -356.743 PRESSAVG: 47042000 84.233 -6.37915 -29.9862 -6.37915 -59.462 42.787 -29.9862 42.787 -9.56596 GPRESSAVG: 47042000 85.7363 -4.25608 -31.2069 -5.75081 -59.981 43.8958 -28.6496 42.2597 -8.91085 TIMING: 47042000 CPU: 77473.3, 0.00916921/step Wall: 77473.3, 0.00916921/step, 7.53403 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47042000 1876.7154 10281.2535 6911.9661 77.3240 -81512.1601 727.9758 0.0000 0.0000 24292.8460 -37344.0794 308.7166 -61636.9254 -37182.0917 309.4469 -381.7337 -376.3547 351444.3946 5.0683 5.6148 PRESSURE: 47042500 -695.315 12.0899 -45.2699 12.0899 65.1465 59.7559 -45.2699 59.7559 -171.698 GPRESSURE: 47042500 -600.801 4.27721 -60.2587 -36.6711 -65.2299 270.043 -41.0395 -174.364 -84.4624 PRESSAVG: 47042500 95.2721 -16.692 -25.9279 -16.692 -25.0683 79.4372 -25.9279 79.4372 -16.3704 GPRESSAVG: 47042500 95.6482 -16.3133 -26.1092 -15.8764 -26.0908 78.7002 -25.4633 77.7046 -16.1749 TIMING: 47042500 CPU: 77477.9, 0.00914603/step Wall: 77477.9, 0.00914603/step, 7.51372 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47042500 1878.3372 10329.4934 6862.1220 86.2403 -81582.9913 653.4688 0.0000 0.0000 24510.7359 -37262.5937 311.4856 -61773.3297 -37077.8956 308.3423 -267.2889 -250.1645 349462.2260 17.9444 17.7942 LDB: ============= START OF LOAD BALANCING ============== 77480.3 LDB: ============== END OF LOAD BALANCING =============== 77480.4 LDB: =============== DONE WITH MIGRATION ================ 77480.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77480.7 LDB: Largest compute 454 load 0.044726 is 13.6% of average load 0.328569 LDB: Average compute 0.011228 is 3.4% of average load 0.328569 LDB: TIME 77480.7 LOAD: AVG 0.328569 MAX 0.354214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77480.7 LOAD: AVG 0.328569 MAX 0.354214 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77480.7 LOAD: AVG 0.328569 MAX 0.346214 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77480.7 LDB: =============== DONE WITH MIGRATION ================ 77480.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47043000 204.269 156.347 -48.5249 156.347 -641.212 -118.883 -48.5249 -118.883 -83.9002 GPRESSURE: 47043000 119.28 348.224 -52.3807 274.977 -535.993 -88.5554 1.21182 94.6827 -13.475 PRESSAVG: 47043000 38.125 -17.5019 -20.9712 -17.5019 -48.3284 44.2193 -20.9712 44.2193 -5.23262 GPRESSAVG: 47043000 36.2651 -18.4021 -18.932 -17.3101 -48.1634 45.7798 -19.0016 44.7662 -4.14 TIMING: 47043000 CPU: 77482.5, 0.00919947/step Wall: 77482.5, 0.00919947/step, 7.55634 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47043000 1931.5799 10398.2920 6841.7631 85.6592 -81389.9174 661.2165 0.0000 0.0000 24311.2393 -37160.1674 308.9504 -61471.4066 -36985.6637 309.9141 -173.6146 -143.3959 351456.4484 -5.1453 -5.3461 PRESSURE: 47043500 -43.1761 -290.781 -105.229 -290.781 -293.278 -92.2544 -105.229 -92.2544 -65.9468 GPRESSURE: 47043500 -112.738 -287.06 -78.1434 -251.747 -126.428 -60.3355 -236.403 -48.2649 -154.12 PRESSAVG: 47043500 -6.69952 -19.9874 10.604 -19.9874 14.9335 62.6381 10.604 62.6381 10.0608 GPRESSAVG: 47043500 -7.52353 -19.0922 8.29452 -18.8216 14.6941 63.095 11.1067 62.8448 9.9179 TIMING: 47043500 CPU: 77487.1, 0.00916929/step Wall: 77487.1, 0.00916929/step, 7.53028 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47043500 1888.2034 10383.9593 6847.1077 73.0187 -81325.7968 538.3822 0.0000 0.0000 24448.4119 -37146.7135 310.6936 -61595.1255 -36965.2114 309.0585 -134.1337 -131.0953 351059.7196 6.0983 5.6961 PRESSURE: 47044000 -168.036 -155.868 300.263 -155.868 -77.4494 -341.134 300.263 -341.134 70.9868 GPRESSURE: 47044000 -132.356 -62.3729 341.929 -13.9328 44.0241 -196.155 64.9021 -360.575 0.637372 PRESSAVG: 47044000 9.83741 -27.4454 -44.7483 -27.4454 -26.8673 28.2223 -44.7483 28.2223 -9.81225 GPRESSAVG: 47044000 11.7349 -26.9716 -43.6478 -28.9723 -25.3246 29.3846 -44.2497 29.6657 -9.95135 TIMING: 47044000 CPU: 77491.7, 0.00918686/step Wall: 77491.7, 0.00918686/step, 7.54343 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47044000 1868.6860 10430.4688 6896.2114 86.8669 -81207.5284 637.5500 0.0000 0.0000 24354.7344 -36933.0108 309.5031 -61287.7451 -36748.2030 310.0480 -58.1661 -29.2315 350799.5638 -8.9474 -7.8470 LDB: ============= START OF LOAD BALANCING ============== 77495 LDB: ============== END OF LOAD BALANCING =============== 77495 LDB: =============== DONE WITH MIGRATION ================ 77495 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77495.4 LDB: Largest compute 798 load 0.045081 is 13.8% of average load 0.327021 LDB: Average compute 0.011173 is 3.4% of average load 0.327021 LDB: TIME 77495.4 LOAD: AVG 0.327021 MAX 0.350209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77495.4 LOAD: AVG 0.327021 MAX 0.350209 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77495.4 LOAD: AVG 0.327021 MAX 0.344103 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77495.4 LDB: =============== DONE WITH MIGRATION ================ 77495.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47044500 347.928 69.5124 303.932 69.5124 387.784 295.513 303.932 295.513 977.219 GPRESSURE: 47044500 428.193 -9.82788 155.529 131.355 375.08 307.916 103.796 271.678 943.296 PRESSAVG: 47044500 15.5962 -61.8222 -59.6186 -61.8222 3.27603 63.5465 -59.6186 63.5465 -13.538 GPRESSAVG: 47044500 15.236 -60.1555 -59.7374 -61.8873 2.93116 62.729 -60.6928 64.1564 -13.0481 TIMING: 47044500 CPU: 77496.3, 0.00919561/step Wall: 77496.3, 0.00919561/step, 7.54934 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47044500 1882.4827 10458.9442 6817.7566 91.2195 -81492.1936 902.6569 0.0000 0.0000 24437.4136 -36901.7201 310.5538 -61339.1337 -36730.6588 311.0240 570.9767 582.1897 349087.8077 1.7781 1.7063 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 -505.911 -97.3414 -199.853 -97.3414 -466.671 157.252 -199.853 157.252 -223.008 GPRESSURE: 47045000 -553.468 13.89 -255.458 -148.072 -405.922 263.987 -154.445 169.783 -116.712 PRESSAVG: 47045000 -0.846973 -51.2583 -63.497 -51.2583 -63.7584 14.0709 -63.497 14.0709 4.80112 GPRESSAVG: 47045000 -1.34647 -48.7333 -63.8908 -53.2916 -64.3324 12.6865 -62.8621 14.1194 5.78528 TIMING: 47045000 CPU: 77500.9, 0.00919203/step Wall: 77500.9, 0.00919203/step, 7.54512 hours remaining, 3926.589844 MB of memory 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 1853.0632 10536.2964 6869.9806 98.6801 -81342.1802 574.0836 0.0000 0.0000 24530.5776 -36879.4987 311.7378 -61410.0763 -36701.3101 310.7978 -398.5302 -358.7007 351317.9370 -19.9348 -19.9645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47045000 PRESSURE: 47045500 159.086 148.181 -538.271 148.181 -370.327 20.3041 -538.271 20.3041 136.893 GPRESSURE: 47045500 216.125 59.9386 -672.44 120.188 -342.909 -58.2513 -499.651 280.255 134.425 PRESSAVG: 47045500 33.8788 -13.2307 9.6171 -13.2307 -62.9121 109.154 9.6171 109.154 -7.8523 GPRESSAVG: 47045500 32.434 -13.4862 9.50463 -13.9645 -63.0679 108.467 9.11097 109.49 -7.42173 TIMING: 47045500 CPU: 77505.5, 0.00919997/step Wall: 77505.5, 0.00919997/step, 7.55037 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47045500 1939.2001 10568.2636 6917.2836 81.8837 -81592.0945 573.7414 0.0000 0.0000 24664.6013 -36847.1207 313.4410 -61511.7221 -36672.0215 311.3091 -24.7830 2.5470 349894.2369 -12.2952 -12.6852 LDB: ============= START OF LOAD BALANCING ============== 77509.8 LDB: ============== END OF LOAD BALANCING =============== 77509.8 LDB: =============== DONE WITH MIGRATION ================ 77509.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77510.1 LDB: Largest compute 798 load 0.045043 is 13.7% of average load 0.328739 LDB: Average compute 0.011221 is 3.4% of average load 0.328739 LDB: TIME 77510.1 LOAD: AVG 0.328739 MAX 0.354963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77510.1 LOAD: AVG 0.328739 MAX 0.354963 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77510.1 LOAD: AVG 0.328739 MAX 0.345634 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77510.1 LDB: =============== DONE WITH MIGRATION ================ 77510.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47046000 254.019 -303.632 146.621 -303.632 436.19 55.8504 146.621 55.8504 419.194 GPRESSURE: 47046000 468.556 -210.273 -94.2286 -176.683 366.909 14.3858 -97.7965 -99.8169 352.013 PRESSAVG: 47046000 75.3591 24.1125 24.0008 24.1125 17.1695 10.104 24.0008 10.104 19.5523 GPRESSAVG: 47046000 77.5 25.5293 23.8082 21.5046 17.3229 10.6439 23.7155 9.51089 18.2427 TIMING: 47046000 CPU: 77510.1, 0.00924925/step Wall: 77510.1, 0.00924925/step, 7.58952 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47046000 1884.7228 10521.3400 6927.9942 99.6973 -81241.2854 600.6240 0.0000 0.0000 24568.0484 -36638.8586 312.2140 -61206.9070 -36445.5940 312.4093 369.8013 395.8259 350865.7310 37.3603 37.6885 PRESSURE: 47046500 288.919 -235.451 -25.9548 -235.451 -105.613 151.79 -25.9548 151.79 -469.369 GPRESSURE: 47046500 282.265 -221.926 45.4786 -187.101 -66.2023 273.009 -73.6484 59.7859 -452.147 PRESSAVG: 47046500 -39.1716 -57.3773 52.5156 -57.3773 -46.772 30.5638 52.5156 30.5638 -16.6852 GPRESSAVG: 47046500 -39.1046 -55.8805 53.0709 -55.5157 -46.3397 31.8104 50.8466 30.5128 -16.5897 TIMING: 47046500 CPU: 77514.7, 0.00926187/step Wall: 77514.7, 0.00926187/step, 7.59859 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47046500 1921.2661 10376.1412 6911.5178 111.4102 -81355.5285 622.5141 0.0000 0.0000 24488.4117 -36924.2673 311.2019 -61412.6791 -36752.4944 311.0635 -95.3546 -78.6950 350828.8207 -34.2096 -34.0113 PRESSURE: 47047000 -16.8646 238.203 141.966 238.203 -454.226 -184.872 141.966 -184.872 260.523 GPRESSURE: 47047000 -99.6616 113.266 52.2397 168.693 -315.775 -220.229 207.856 69.3287 233.878 PRESSAVG: 47047000 52.1907 -22.5052 17.9551 -22.5052 -15.6128 39.345 17.9551 39.345 -5.63477 GPRESSAVG: 47047000 51.5029 -22.2607 14.9686 -23.0301 -16.9713 39.2281 18.9543 41.4108 -5.06339 TIMING: 47047000 CPU: 77519.3, 0.00925527/step Wall: 77519.3, 0.00925528/step, 7.5919 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47047000 1900.3820 10484.7993 6891.6048 91.9137 -81450.0579 745.0357 0.0000 0.0000 24380.3117 -36956.0106 309.8282 -61336.3224 -36778.1525 311.1218 -70.1891 -60.5193 350913.9925 10.3144 9.8227 LDB: ============= START OF LOAD BALANCING ============== 77524.6 LDB: ============== END OF LOAD BALANCING =============== 77524.6 LDB: =============== DONE WITH MIGRATION ================ 77524.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77524.9 LDB: Largest compute 1040 load 0.046622 is 14.2% of average load 0.327804 LDB: Average compute 0.011206 is 3.4% of average load 0.327804 LDB: TIME 77524.9 LOAD: AVG 0.327804 MAX 0.353875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77525 LOAD: AVG 0.327804 MAX 0.353875 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77525 LOAD: AVG 0.327804 MAX 0.34559 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77525 LDB: =============== DONE WITH MIGRATION ================ 77525 Info: useSync: 1 useProxySync: 0 PRESSURE: 47047500 36.107 -112.821 102.905 -112.821 117.753 -326.767 102.905 -326.767 -145.996 GPRESSURE: 47047500 155.643 -41.3734 140.231 159.023 124.327 -327.162 74.2936 -460.828 -156.854 PRESSAVG: 47047500 0.381654 -67.3705 21.0018 -67.3705 -12.7625 -7.37186 21.0018 -7.37186 13.7963 GPRESSAVG: 47047500 -0.81444 -65.969 20.6853 -66.3686 -13.8624 -4.52087 20.1776 -10.2325 13.3876 TIMING: 47047500 CPU: 77524, 0.00924011/step Wall: 77524, 0.00924011/step, 7.57817 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47047500 1857.9949 10444.9814 6870.0889 79.2356 -81494.2855 658.6454 0.0000 0.0000 24516.5724 -37066.7669 311.5598 -61583.3393 -36882.3379 310.7893 2.6212 41.0386 351009.8959 0.4718 -0.4298 PRESSURE: 47048000 311.058 -436.868 242.601 -436.868 -245.368 -79.7548 242.601 -79.7548 76.5961 GPRESSURE: 47048000 387.419 -307.523 149.441 -219.597 -337.351 -1.20477 113.332 -136.86 145.143 PRESSAVG: 47048000 39.3496 -5.59128 8.22575 -5.59128 -29.9962 6.11769 8.22575 6.11769 20.415 GPRESSAVG: 47048000 41.8978 -5.76356 8.02139 -7.57295 -31.4509 3.72143 9.11485 8.65832 22.0034 TIMING: 47048000 CPU: 77528.6, 0.00921147/step Wall: 77528.6, 0.00921147/step, 7.55341 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47048000 1897.9290 10547.0244 6834.7879 85.3878 -81424.6478 533.4236 0.0000 0.0000 24420.5573 -37105.5378 310.3396 -61526.0951 -36926.2468 310.3348 47.4289 65.0701 348562.5232 9.9228 10.8168 PRESSURE: 47048500 -130.727 165.544 -231.118 165.544 -500.423 -108.447 -231.118 -108.447 -230.228 GPRESSURE: 47048500 -156.128 90.9154 -183.35 93.1053 -344.789 -17.3002 -271.423 30.5534 -271.714 PRESSAVG: 47048500 70.1156 -7.32488 14.4171 -7.32488 -103.792 -41.7381 14.4171 -41.7381 21.9311 GPRESSAVG: 47048500 66.9674 -6.94194 14.1039 -8.14628 -100.679 -40.7878 14.4476 -41.2588 22.1094 TIMING: 47048500 CPU: 77533.2, 0.00924087/step Wall: 77533.2, 0.00924087/step, 7.57623 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47048500 1928.6019 10480.2823 6916.1764 80.8900 -81199.8465 426.7776 0.0000 0.0000 24448.8467 -36918.2716 310.6991 -61367.1183 -36741.1528 309.9217 -287.1256 -257.5436 348051.7478 -3.9152 -3.8674 LDB: ============= START OF LOAD BALANCING ============== 77539.4 LDB: ============== END OF LOAD BALANCING =============== 77539.4 LDB: =============== DONE WITH MIGRATION ================ 77539.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77539.8 LDB: Largest compute 798 load 0.044392 is 13.5% of average load 0.327915 LDB: Average compute 0.011196 is 3.4% of average load 0.327915 LDB: TIME 77539.8 LOAD: AVG 0.327915 MAX 0.353933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77539.8 LOAD: AVG 0.327915 MAX 0.353933 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77539.8 LOAD: AVG 0.327915 MAX 0.345521 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77539.8 LDB: =============== DONE WITH MIGRATION ================ 77539.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47049000 540.21 -299.543 35.5374 -299.543 -50.7006 274.115 35.5374 274.115 -33.6261 GPRESSURE: 47049000 455.443 -155.373 -86.7194 -199.133 19.3857 365.036 -34.221 139.865 6.28294 PRESSAVG: 47049000 42.6958 -48.6261 15.8639 -48.6261 -62.2463 -5.48388 15.8639 -5.48388 -17.7295 GPRESSAVG: 47049000 42.4237 -50.3202 16.343 -48.7612 -63.9014 -4.3949 16.0783 -4.95633 -17.3584 TIMING: 47049000 CPU: 77537.9, 0.00933418/step Wall: 77537.9, 0.00933418/step, 7.65144 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47049000 1914.5681 10409.9569 6920.2164 93.7976 -81386.6350 577.8009 0.0000 0.0000 24554.4176 -36915.8775 312.0407 -61470.2951 -36734.6660 310.4467 151.9613 160.3707 350199.4693 -12.4267 -12.9454 PRESSURE: 47049500 26.7102 50.3647 -91.3972 50.3647 -299.187 -237.718 -91.3972 -237.718 -338.322 GPRESSURE: 47049500 -39.5943 -10.6368 44.4098 143.81 -245.984 -145.889 88.1157 -190.246 -229.122 PRESSAVG: 47049500 63.2503 -65.9728 -34.0386 -65.9728 -104.934 23.6494 -34.0386 23.6494 -5.35298 GPRESSAVG: 47049500 63.6015 -66.9108 -35.6044 -65.7777 -105.446 24.734 -33.7814 21.6869 -6.81891 TIMING: 47049500 CPU: 77542.5, 0.00925176/step Wall: 77542.5, 0.00925176/step, 7.58258 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47049500 1912.3182 10421.8604 6909.5704 72.9794 -81683.5106 866.7990 0.0000 0.0000 24422.9109 -37077.0723 310.3695 -61499.9832 -36893.8152 311.1801 -203.5998 -171.5669 350601.0048 -15.6790 -16.2213 PRESSURE: 47050000 -275.362 -234.305 237.266 -234.305 -340.401 -297.488 237.266 -297.488 220.891 GPRESSURE: 47050000 -192.088 -49.9939 238.041 -354.931 -218.454 -277.741 209.318 -200.726 66.3756 PRESSAVG: 47050000 -38.9519 -50.494 -35.7954 -50.494 -19.0579 -1.52075 -35.7954 -1.52075 -10.0663 GPRESSAVG: 47050000 -37.6301 -50.5385 -36.0122 -51.0032 -17.1431 -1.96133 -36.9751 0.268228 -10.6993 TIMING: 47050000 CPU: 77547.1, 0.00924226/step Wall: 77547.1, 0.00924226/step, 7.57352 hours remaining, 3926.589844 MB of memory 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 1910.3639 10366.7831 6862.5731 85.5747 -81509.2374 722.1968 0.0000 0.0000 24281.1388 -37280.6069 308.5679 -61561.7457 -37103.7338 310.3631 -131.6238 -114.7221 350162.5475 -22.6920 -21.8242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47050000 WRITING COORDINATES TO DCD FILE AT STEP 47050000 WRITING COORDINATES TO RESTART FILE AT STEP 47050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47050500 36.0149 33.1475 169.173 33.1475 -191.447 329.416 169.173 329.416 38.3421 GPRESSURE: 47050500 -11.916 107.442 171.341 71.2605 -29.6697 264.205 144.247 184.978 -10.7887 PRESSAVG: 47050500 68.3558 -18.12 -5.78687 -18.12 -7.71559 -40.6994 -5.78687 -40.6994 21.1823 GPRESSAVG: 47050500 67.1051 -18.0443 -3.68347 -17.8113 -8.32268 -41.4223 -3.17914 -39.196 23.0282 TIMING: 47050500 CPU: 77553.3, 0.0124664/step Wall: 77553.3, 0.0124664/step, 10.2138 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47050500 1871.9280 10475.7457 6898.3322 92.6134 -81667.8651 630.3801 0.0000 0.0000 24076.0186 -37622.8471 305.9612 -61698.8657 -37449.2814 308.1970 -39.0300 -17.4581 350126.7482 27.2742 27.2702 LDB: ============= START OF LOAD BALANCING ============== 77555.8 LDB: ============== END OF LOAD BALANCING =============== 77555.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77555.8 LDB: ============= START OF LOAD BALANCING ============== 77556.2 LDB: Largest compute 798 load 0.045230 is 13.9% of average load 0.326376 LDB: Average compute 0.011184 is 3.4% of average load 0.326376 LDB: TIME 77556.2 LOAD: AVG 0.326376 MAX 0.358646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77556.2 LOAD: AVG 0.326376 MAX 0.358646 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77556.2 LOAD: AVG 0.326376 MAX 0.343966 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77556.2 LDB: =============== DONE WITH MIGRATION ================ 77556.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47051000 -135.461 226.923 176.778 226.923 169.518 138.958 176.778 138.958 -27.6377 GPRESSURE: 47051000 -225.246 132.059 179.044 245.984 214.093 -12.1022 261.739 59.0411 49.0421 PRESSAVG: 47051000 48.5089 -22.7229 -44.4294 -22.7229 -61.6511 -15.2469 -44.4294 -15.2469 34.656 GPRESSAVG: 47051000 49.6164 -24.8102 -45.432 -21.8134 -62.8122 -13.9823 -43.5438 -16.4682 33.6224 TIMING: 47051000 CPU: 77558, 0.00922437/step Wall: 77558, 0.00922437/step, 7.55629 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47051000 1937.1248 10450.3453 6852.9434 89.3441 -81440.7855 628.9209 0.0000 0.0000 24339.4283 -37142.6786 309.3086 -61482.1068 -36971.7448 308.6344 2.1396 12.6296 350159.2335 7.1712 6.8089 PRESSURE: 47051500 -263.547 -226.823 130.961 -226.823 386.562 -64.8268 130.961 -64.8268 241.121 GPRESSURE: 47051500 -249.159 -89.3439 63.7413 -147.374 365.358 -0.536965 216.707 -82.7622 315.416 PRESSAVG: 47051500 67.599 -45.1589 -17.7673 -45.1589 -49.6714 7.80076 -17.7673 7.80076 -7.94956 GPRESSAVG: 47051500 68.1019 -44.0777 -19.1127 -44.094 -48.181 5.99431 -15.5817 9.82842 -8.05026 TIMING: 47051500 CPU: 77562.5, 0.00916883/step Wall: 77562.5, 0.00916883/step, 7.50952 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47051500 1928.4381 10477.3685 6853.9276 93.7840 -81615.4515 789.1854 0.0000 0.0000 24565.2219 -36907.5261 312.1780 -61472.7479 -36728.1048 310.5355 121.3786 143.8717 350211.3100 3.3260 3.9569 PRESSURE: 47052000 193.123 276.158 -173.276 276.158 320.327 -110.211 -173.276 -110.211 -177.103 GPRESSURE: 47052000 307.43 317.896 -168.656 162.74 347.099 -137.236 -142.863 2.90654 -285.182 PRESSAVG: 47052000 -12.2608 44.068 60.3929 44.068 -20.2594 40.8083 60.3929 40.8083 -2.16007 GPRESSAVG: 47052000 -11.7195 43.5908 59.437 40.5312 -19.6709 42.2677 59.9685 40.8283 -2.78267 TIMING: 47052000 CPU: 77567.1, 0.00914071/step Wall: 77567.1, 0.00914071/step, 7.48523 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47052000 1928.2370 10427.6984 6878.4948 89.8130 -81459.5260 632.1936 0.0000 0.0000 24467.3347 -37035.7545 310.9341 -61503.0892 -36858.7028 310.9901 112.1156 123.1154 349716.8643 -11.5601 -11.3910 LDB: ============= START OF LOAD BALANCING ============== 77570.5 LDB: ============== END OF LOAD BALANCING =============== 77570.5 LDB: =============== DONE WITH MIGRATION ================ 77570.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77570.9 LDB: Largest compute 3084 load 0.043457 is 13.3% of average load 0.327751 LDB: Average compute 0.011218 is 3.4% of average load 0.327751 LDB: TIME 77570.9 LOAD: AVG 0.327751 MAX 0.35258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77570.9 LOAD: AVG 0.327751 MAX 0.35258 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77570.9 LOAD: AVG 0.327751 MAX 0.345442 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77570.9 LDB: =============== DONE WITH MIGRATION ================ 77570.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47052500 59.3045 421.029 -107.411 421.029 300.419 -210.954 -107.411 -210.954 -117.991 GPRESSURE: 47052500 89.1769 319.169 -85.5818 435.25 97.3738 -173.991 -31.4047 -118.351 80.307 PRESSAVG: 47052500 47.6051 39.7041 -1.16992 39.7041 -65.143 -71.1218 -1.16992 -71.1218 -19.3619 GPRESSAVG: 47052500 45.9624 39.0854 -3.42465 41.7836 -66.0557 -71.4736 -1.9456 -71.174 -18.7069 TIMING: 47052500 CPU: 77571.7, 0.0092248/step Wall: 77571.7, 0.0092248/step, 7.5528 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47052500 1875.9698 10432.2710 6906.6023 88.6173 -81422.4170 620.4512 0.0000 0.0000 24501.2165 -36997.2889 311.3646 -61498.5054 -36829.5390 310.2573 80.5775 88.9526 350258.6331 -12.2999 -12.9334 PRESSURE: 47053000 -167.707 57.816 -309.448 57.816 -14.9062 -31.7192 -309.448 -31.7192 168.832 GPRESSURE: 47053000 -229.509 40.7798 -469.696 83.2195 6.47303 8.44971 -86.6419 -142.621 168.476 PRESSAVG: 47053000 33.8285 -5.96966 -14.4321 -5.96966 -45.9559 -143.62 -14.4321 -143.62 21.2634 GPRESSAVG: 47053000 33.5206 -4.63142 -14.8804 -7.32107 -45.2428 -142.095 -13.7708 -145.451 19.545 TIMING: 47053000 CPU: 77576.3, 0.00923025/step Wall: 77576.3, 0.00923025/step, 7.55598 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47053000 1940.0440 10568.5550 6853.8253 85.7179 -81531.9693 816.6232 0.0000 0.0000 24438.2206 -36828.9833 310.5641 -61267.2038 -36652.4312 312.0193 -4.5940 -18.1866 350927.2642 3.0453 2.6076 PRESSURE: 47053500 -205.905 -129.45 109.214 -129.45 80.6001 -138.094 109.214 -138.094 -94.3902 GPRESSURE: 47053500 -162.787 -42.7604 153.439 -185.952 -38.2929 -12.3214 153.544 -192.231 4.46951 PRESSAVG: 47053500 2.01592 -6.34082 -20.3874 -6.34082 -27.1469 10.7816 -20.3874 10.7816 -0.172919 GPRESSAVG: 47053500 2.00072 -6.82498 -18.4362 -5.88958 -25.7998 11.2374 -21.3475 10.7258 0.39772 TIMING: 47053500 CPU: 77581, 0.00924407/step Wall: 77581, 0.00924407/step, 7.56602 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47053500 1928.3042 10523.6681 6904.4958 85.3441 -81096.4428 519.0915 0.0000 0.0000 24473.1527 -36662.3864 311.0080 -61135.5391 -36482.4680 311.2657 -73.2318 -65.5368 349916.0377 -8.4346 -7.8004 LDB: ============= START OF LOAD BALANCING ============== 77585.2 LDB: ============== END OF LOAD BALANCING =============== 77585.2 LDB: =============== DONE WITH MIGRATION ================ 77585.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77585.6 LDB: Largest compute 798 load 0.045057 is 13.7% of average load 0.328785 LDB: Average compute 0.011230 is 3.4% of average load 0.328785 LDB: TIME 77585.6 LOAD: AVG 0.328785 MAX 0.352003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77585.6 LOAD: AVG 0.328785 MAX 0.352003 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77585.6 LOAD: AVG 0.328785 MAX 0.346539 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77585.6 LDB: =============== DONE WITH MIGRATION ================ 77585.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47054000 510.209 -65.3096 122.228 -65.3096 161.891 -174.169 122.228 -174.169 367.804 GPRESSURE: 47054000 586.103 66.2716 166.858 -26.5067 117.465 -275.374 -148.467 -148.969 371.108 PRESSAVG: 47054000 47.9275 31.1577 16.5345 31.1577 -55.9756 -45.4321 16.5345 -45.4321 1.055 GPRESSAVG: 47054000 48.5881 30.4096 14.7834 33.2269 -57.0405 -46.4067 14.4544 -42.4429 0.603666 TIMING: 47054000 CPU: 77585.6, 0.00922767/step Wall: 77585.6, 0.00922767/step, 7.55131 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47054000 1879.7890 10532.3226 6870.5966 94.7872 -81557.7794 724.8466 0.0000 0.0000 24622.0554 -36833.3820 312.9003 -61455.4374 -36647.7999 311.1909 346.6347 358.2255 350136.2831 -2.3310 -2.6163 PRESSURE: 47054500 101.838 25.0864 -190.455 25.0864 -323.565 -173.244 -190.455 -173.244 141.9 GPRESSURE: 47054500 106.946 42.5916 -88.3825 63.5028 -299.305 -67.7038 -446.479 -125.601 147.029 PRESSAVG: 47054500 6.97958 12.0999 -33.7706 12.0999 42.2832 18.935 -33.7706 18.935 -3.72907 GPRESSAVG: 47054500 8.69077 11.5293 -33.9 10.0326 42.2612 19.2378 -35.7208 17.3674 -3.83968 TIMING: 47054500 CPU: 77590.2, 0.00925959/step Wall: 77590.2, 0.00925959/step, 7.57615 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47054500 1945.0194 10415.7674 6875.2533 80.3260 -81304.9723 736.2669 0.0000 0.0000 24461.9275 -36790.4120 310.8654 -61252.3395 -36601.6642 311.2568 -26.6091 -15.1102 350554.0757 15.1779 15.7041 PRESSURE: 47055000 448.893 -46.2185 -0.99115 -46.2185 342.521 339.115 -0.99115 339.115 144.917 GPRESSURE: 47055000 451.819 -92.1099 -175.456 -103.709 387.694 268.814 -140.437 442.523 213.266 PRESSAVG: 47055000 37.6988 15.4874 -8.19034 15.4874 -10.8093 19.0947 -8.19034 19.0947 -16.914 GPRESSAVG: 47055000 37.6384 15.373 -10.2253 16.4684 -11.3472 18.2624 -8.26791 18.3068 -15.6373 TIMING: 47055000 CPU: 77594.8, 0.00922472/step Wall: 77594.8, 0.00922472/step, 7.54634 hours remaining, 3926.589844 MB of memory 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 1916.3387 10449.4872 6834.1138 77.2994 -81601.4306 839.6189 0.0000 0.0000 24576.1510 -36908.4216 312.3169 -61484.5726 -36724.2918 311.3690 312.1105 350.9264 350549.8117 3.3252 3.5513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47055000 WRITING COORDINATES TO DCD FILE AT STEP 47055000 WRITING COORDINATES TO RESTART FILE AT STEP 47055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47055000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 77600 LDB: ============== END OF LOAD BALANCING =============== 77600 LDB: =============== DONE WITH MIGRATION ================ 77600 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77600.4 LDB: Largest compute 798 load 0.043365 is 13.2% of average load 0.328913 LDB: Average compute 0.011208 is 3.4% of average load 0.328913 LDB: TIME 77600.4 LOAD: AVG 0.328913 MAX 0.353523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77600.4 LOAD: AVG 0.328913 MAX 0.353523 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77600.4 LOAD: AVG 0.328913 MAX 0.346598 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77600.4 LDB: =============== DONE WITH MIGRATION ================ 77600.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47055500 -450.057 209.905 -452.751 209.905 365.991 295.215 -452.751 295.215 -267.526 GPRESSURE: 47055500 -303.462 212.271 -389.132 31.4267 258.453 276.454 -262.166 93.8094 -266.957 PRESSAVG: 47055500 5.83404 -24.3907 34.2536 -24.3907 -0.447778 10.0534 34.2536 10.0534 -39.0928 GPRESSAVG: 47055500 5.94128 -23.1115 34.8802 -26.3791 1.648 10.3981 34.2441 11.4286 -39.9446 TIMING: 47055500 CPU: 77599.4, 0.00926005/step Wall: 77599.4, 0.00926005/step, 7.57395 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47055500 1943.8435 10331.9262 6838.3700 90.0765 -81191.1285 523.2946 0.0000 0.0000 24361.3736 -37102.2441 309.5875 -61463.6177 -36908.8816 310.9750 -117.1975 -103.9887 351543.2556 -11.2355 -10.7851 PRESSURE: 47056000 281.336 -183.288 -46.7079 -183.288 206.835 -262.081 -46.7079 -262.081 -193.081 GPRESSURE: 47056000 390.395 -325.881 -68.8458 -74.2014 261.222 -180.389 -195.736 -37.1779 -206.331 PRESSAVG: 47056000 -22.9715 -19.192 40.2085 -19.192 -23.1483 44.7377 40.2085 44.7377 -0.861237 GPRESSAVG: 47056000 -23.1994 -18.4988 43.0494 -17.7932 -23.8899 42.9836 39.4438 43.2888 -1.56458 TIMING: 47056000 CPU: 77604.1, 0.0092653/step Wall: 77604.1, 0.0092653/step, 7.57696 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47056000 1934.1251 10511.1075 6926.6062 85.3415 -81461.9023 691.7586 0.0000 0.0000 24374.5942 -36938.3693 309.7555 -61312.9634 -36762.6784 310.8191 98.3635 148.4287 348225.8735 -15.6604 -16.2180 PRESSURE: 47056500 -311.742 -51.6384 -178.399 -51.6384 -444.848 173.449 -178.399 173.449 97.5222 GPRESSURE: 47056500 -319.253 -81.7003 -216.154 59.0921 -432.88 103.974 12.0813 60.5519 101.273 PRESSAVG: 47056500 9.12528 17.8957 -65.7934 17.8957 -7.15599 -26.0486 -65.7934 -26.0486 18.8656 GPRESSAVG: 47056500 9.3588 17.0323 -67.2619 16.7666 -6.31135 -26.5383 -65.1166 -26.6837 18.1986 TIMING: 47056500 CPU: 77608.7, 0.00933162/step Wall: 77608.7, 0.00933162/step, 7.62989 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47056500 1856.8960 10401.3128 6917.4281 77.8273 -81237.7058 514.3681 0.0000 0.0000 24554.4131 -36915.4604 312.0407 -61469.8736 -36727.3786 311.3643 -219.6895 -216.9531 350741.7645 6.9450 7.0820 LDB: ============= START OF LOAD BALANCING ============== 77614.9 LDB: ============== END OF LOAD BALANCING =============== 77614.9 LDB: =============== DONE WITH MIGRATION ================ 77614.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77615.3 LDB: Largest compute 3083 load 0.042755 is 13.0% of average load 0.327784 LDB: Average compute 0.011212 is 3.4% of average load 0.327784 LDB: TIME 77615.3 LOAD: AVG 0.327784 MAX 0.352277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77615.3 LOAD: AVG 0.327784 MAX 0.352277 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77615.3 LOAD: AVG 0.327784 MAX 0.345519 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77615.3 LDB: =============== DONE WITH MIGRATION ================ 77615.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47057000 405.788 288.792 137.459 288.792 10.6607 85.0112 137.459 85.0112 138.565 GPRESSURE: 47057000 537.547 356.632 84.4284 235.683 -35.7279 218.484 6.0991 -50.0815 195.627 PRESSAVG: 47057000 49.6515 2.69869 -9.20883 2.69869 -61.9245 49.1425 -9.20883 49.1425 -30.0336 GPRESSAVG: 47057000 50.384 3.79543 -8.81521 0.969191 -63.7797 49.5946 -9.69529 49.8094 -28.4085 TIMING: 47057000 CPU: 77613.4, 0.00933127/step Wall: 77613.4, 0.00933127/step, 7.62832 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47057000 1931.6326 10362.4236 6892.7558 91.0178 -81400.1001 669.2232 0.0000 0.0000 24523.1092 -36929.9379 311.6429 -61453.0471 -36749.0227 310.9945 185.0044 232.4821 349883.7444 -14.1022 -13.9347 PRESSURE: 47057500 -2.24743 129.915 -122.168 129.915 -378.321 -29.7519 -122.168 -29.7519 -265.36 GPRESSURE: 47057500 58.5192 298.129 -53.4019 55.3537 -419.768 -15.0997 -280.741 16.8263 -127.5 PRESSAVG: 47057500 -34.2618 -50.592 -41.6047 -50.592 22.7303 27.1529 -41.6047 27.1529 -29.3462 GPRESSAVG: 47057500 -33.9261 -51.1651 -42.4681 -50.2817 21.3455 25.7972 -44.91 26.7643 -27.8206 TIMING: 47057500 CPU: 77618, 0.00924618/step Wall: 77618, 0.00924618/step, 7.55747 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47057500 1960.0277 10495.0591 6897.7593 89.4507 -81616.7969 677.5379 0.0000 0.0000 24501.1450 -36995.8171 311.3637 -61496.9620 -36818.6289 311.5620 -215.3095 -162.9160 351301.5984 -13.6259 -13.4671 PRESSURE: 47058000 -228.376 92.7601 -412.506 92.7601 -302.1 -8.66628 -412.506 -8.66628 -290.075 GPRESSURE: 47058000 -312.958 121.453 -505.368 36.7276 -181.404 -85.8659 -454.122 -24.1085 -332.942 PRESSAVG: 47058000 30.5217 2.26162 -28.0244 2.26162 -20.6215 24.3041 -28.0244 24.3041 -2.55595 GPRESSAVG: 47058000 27.7147 2.38317 -27.3814 2.05479 -19.7334 24.7421 -27.5538 23.7999 -3.55212 TIMING: 47058000 CPU: 77622.7, 0.00929748/step Wall: 77622.7, 0.00929748/step, 7.59811 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47058000 1922.9222 10481.2477 6905.9340 92.1416 -81210.1041 501.6658 0.0000 0.0000 24414.6272 -36891.5656 310.2643 -61306.1928 -36715.9660 310.5621 -273.5168 -275.7681 351658.1928 2.4481 1.4764 PRESSURE: 47058500 214.291 85.7061 300.466 85.7061 1.93891 37.7277 300.466 37.7277 -140.241 GPRESSURE: 47058500 180.154 -29.3003 230.476 153.06 -15.0955 -23.7744 254.127 -8.91346 -17.845 PRESSAVG: 47058500 -20.6933 32.5996 -25.1505 32.5996 2.88981 -14.1875 -25.1505 -14.1875 0.644025 GPRESSAVG: 47058500 -21.1753 33.505 -24.1257 33.4698 3.58266 -13.8192 -26.092 -16.3202 -1.43908 TIMING: 47058500 CPU: 77627.3, 0.00925035/step Wall: 77627.3, 0.00925035/step, 7.55831 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47058500 1912.2092 10539.9046 6926.3350 91.7226 -81452.0198 600.1240 0.0000 0.0000 24266.2669 -37115.4575 308.3789 -61381.7244 -36953.2261 310.8253 25.3297 49.0713 349748.9997 -5.7198 -6.3439 LDB: ============= START OF LOAD BALANCING ============== 77629.8 LDB: ============== END OF LOAD BALANCING =============== 77629.8 LDB: =============== DONE WITH MIGRATION ================ 77629.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77630.1 LDB: Largest compute 798 load 0.046906 is 14.3% of average load 0.328492 LDB: Average compute 0.011230 is 3.4% of average load 0.328492 LDB: TIME 77630.1 LOAD: AVG 0.328492 MAX 0.351037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77630.1 LOAD: AVG 0.328492 MAX 0.351037 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77630.1 LOAD: AVG 0.328492 MAX 0.34613 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77630.1 LDB: =============== DONE WITH MIGRATION ================ 77630.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47059000 -729.554 -62.048 32.1564 -62.048 -57.6984 -134.651 32.1564 -134.651 298.711 GPRESSURE: 47059000 -596.154 -119.207 -48.3635 -126.042 -59.7221 -126.818 54.8399 -63.7819 209.019 PRESSAVG: 47059000 -57.3081 14.7609 -4.79366 14.7609 36.7932 -18.7848 -4.79366 -18.7848 -2.77296 GPRESSAVG: 47059000 -57.1545 14.4483 -6.43967 16.0241 36.0503 -17.4604 -4.72628 -17.8283 -2.46796 TIMING: 47059000 CPU: 77632, 0.00931565/step Wall: 77632, 0.00931565/step, 7.61036 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47059000 1889.2850 10376.8642 6896.3865 85.8971 -81194.8252 562.3978 0.0000 0.0000 24553.0628 -36830.9319 312.0235 -61383.9947 -36655.3997 310.1709 -162.8472 -148.9525 349823.9665 -7.7626 -7.8574 PRESSURE: 47059500 599.097 -172.661 248.664 -172.661 525.343 74.6024 248.664 74.6024 -373.771 GPRESSURE: 47059500 546.975 -158.643 209.281 -217.378 583.441 100.295 83.5357 -40.3627 -299.565 PRESSAVG: 47059500 2.7835 -21.8367 -16.4404 -21.8367 4.62631 -3.55939 -16.4404 -3.55939 3.46707 GPRESSAVG: 47059500 1.44924 -23.733 -16.2958 -24.1253 5.16294 -4.26958 -14.9544 -2.82869 4.8142 TIMING: 47059500 CPU: 77636.6, 0.00920921/step Wall: 77636.6, 0.00920921/step, 7.52213 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47059500 1916.8550 10360.0949 6917.3515 92.8638 -81587.5531 733.8422 0.0000 0.0000 24608.1339 -36958.4118 312.7234 -61566.5457 -36788.1240 311.0580 250.2230 276.9501 349424.2763 3.6256 3.8088 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 -330.009 -108.466 247.113 -108.466 -321.896 -15.7456 247.113 -15.7456 -213.369 GPRESSURE: 47060000 -261.49 -120.472 183.122 -15.0281 -262.996 -15.4639 201.602 -83.8977 -260.21 PRESSAVG: 47060000 48.4179 19.8751 24.7436 19.8751 -76.7775 21.1473 24.7436 21.1473 -5.20062 GPRESSAVG: 47060000 48.7856 20.1676 24.5745 20.5074 -77.903 18.9624 26.1506 22.1729 -4.37281 TIMING: 47060000 CPU: 77641.2, 0.00920631/step Wall: 77641.2, 0.00920631/step, 7.51849 hours remaining, 3926.589844 MB of memory 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 1896.4365 10368.0123 6884.5814 94.0548 -81154.3196 518.5130 0.0000 0.0000 24379.4956 -37013.2260 309.8178 -61392.7216 -36831.2253 310.3595 -288.4245 -261.5653 350981.1634 -11.1867 -11.1634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47060000 LDB: ============= START OF LOAD BALANCING ============== 77644.5 LDB: ============== END OF LOAD BALANCING =============== 77644.5 LDB: =============== DONE WITH MIGRATION ================ 77644.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77644.9 LDB: Largest compute 666 load 0.044787 is 13.7% of average load 0.328112 LDB: Average compute 0.011214 is 3.4% of average load 0.328112 LDB: TIME 77644.9 LOAD: AVG 0.328112 MAX 0.352874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77644.9 LOAD: AVG 0.328112 MAX 0.352874 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77644.9 LOAD: AVG 0.328112 MAX 0.345924 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77644.9 LDB: =============== DONE WITH MIGRATION ================ 77644.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47060500 -411.708 38.8932 -278.021 38.8932 128.304 312.541 -278.021 312.541 -51.6126 GPRESSURE: 47060500 -459.794 -37.3675 -327.747 86.5189 66.5047 209.903 -192.495 182.212 77.8453 PRESSAVG: 47060500 1.71819 29.0506 10.6816 29.0506 -13.2721 52.6154 10.6816 52.6154 15.5585 GPRESSAVG: 47060500 1.32123 28.4955 12.6506 28.3665 -11.6963 53.7521 10.7649 52.3936 13.4279 TIMING: 47060500 CPU: 77645.8, 0.00923515/step Wall: 77645.8, 0.00923515/step, 7.54076 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47060500 1909.2587 10488.0918 6914.5084 82.3615 -80968.3297 207.1791 0.0000 0.0000 24569.1169 -36797.8134 312.2275 -61366.9302 -36619.3825 310.1766 -111.6721 -105.1479 349897.1716 1.3348 1.0176 PRESSURE: 47061000 -464.558 185.255 -267.712 185.255 15.8156 -121.86 -267.712 -121.86 -158.05 GPRESSURE: 47061000 -517.363 193.483 -275.161 79.4899 74.0222 -301.233 -186.548 11.7491 -91.7953 PRESSAVG: 47061000 -19.0654 32.9529 -18.6394 32.9529 7.10698 33.3011 -18.6394 33.3011 -21.2818 GPRESSAVG: 47061000 -19.3972 30.6064 -19.4237 31.8807 7.72469 33.4021 -19.6482 33.3209 -20.9613 TIMING: 47061000 CPU: 77650.4, 0.00928033/step Wall: 77650.4, 0.00928033/step, 7.57636 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47061000 1925.4401 10479.5183 6859.5149 83.0567 -81304.1399 594.9198 0.0000 0.0000 24512.0575 -36849.6326 311.5024 -61361.6901 -36667.8327 311.3256 -202.2641 -178.3786 351830.0026 -11.0801 -10.8779 PRESSURE: 47061500 -213.16 -33.1245 -121.721 -33.1245 -144.335 -7.9166 -121.721 -7.9166 621.914 GPRESSURE: 47061500 -223.485 -106.47 -77.5786 45.1274 -132.216 -14.6581 -49.8101 -167.226 660.151 PRESSAVG: 47061500 -100.922 -104.735 6.58623 -104.735 58.9188 1.68752 6.58623 1.68752 -1.20775 GPRESSAVG: 47061500 -101.048 -104.294 4.25883 -101.68 59.883 -0.0614617 6.41365 3.67618 -2.02613 TIMING: 47061500 CPU: 77655, 0.00922958/step Wall: 77655, 0.00922958/step, 7.53365 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47061500 1935.0111 10531.5413 6865.5960 89.4315 -81476.9214 616.7593 0.0000 0.0000 24492.5202 -36946.0620 311.2541 -61438.5822 -36762.0591 309.8480 88.1396 101.4834 351244.4171 -14.4038 -14.3971 LDB: ============= START OF LOAD BALANCING ============== 77659.4 LDB: ============== END OF LOAD BALANCING =============== 77659.4 LDB: =============== DONE WITH MIGRATION ================ 77659.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77659.7 LDB: Largest compute 798 load 0.042286 is 12.9% of average load 0.327986 LDB: Average compute 0.011206 is 3.4% of average load 0.327986 LDB: TIME 77659.7 LOAD: AVG 0.327986 MAX 0.352602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77659.8 LOAD: AVG 0.327986 MAX 0.352602 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77659.8 LOAD: AVG 0.327986 MAX 0.345738 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77659.8 LDB: =============== DONE WITH MIGRATION ================ 77659.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47062000 -260.941 44.1213 -115.658 44.1213 237.28 250.118 -115.658 250.118 -149.095 GPRESSURE: 47062000 -176.821 -25.6187 -108.418 197.124 185.784 321.212 -87.4538 408.093 -134.99 PRESSAVG: 47062000 -32.7972 -30.6916 27.9363 -30.6916 -0.977781 38.963 27.9363 38.963 20.6837 GPRESSAVG: 47062000 -29.9348 -32.5342 29.1227 -30.8232 -0.903021 39.6322 30.4655 39.7537 19.7501 TIMING: 47062000 CPU: 77659.7, 0.00929467/step Wall: 77659.7, 0.00929467/step, 7.58549 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47062000 1929.0835 10543.4702 6880.5786 83.9610 -81361.0744 506.2469 0.0000 0.0000 24666.2117 -36751.5227 313.4614 -61417.7343 -36571.9305 311.8685 -57.5852 -42.0089 351233.2321 -4.3638 -3.6959 PRESSURE: 47062500 80.3013 -109.359 122.119 -109.359 -531.458 -494.247 122.119 -494.247 63.9661 GPRESSURE: 47062500 -28.1659 -162.585 205.323 32.4815 -351.227 -507.196 20.3625 -368.874 94.1473 PRESSAVG: 47062500 -8.80398 40.8546 -33.291 40.8546 29.5978 4.06207 -33.291 4.06207 9.37677 GPRESSAVG: 47062500 -9.78878 39.3909 -31.8966 39.3477 29.735 3.10046 -34.0701 4.94688 8.31821 TIMING: 47062500 CPU: 77664.3, 0.00915099/step Wall: 77664.3, 0.00915098/step, 7.46695 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47062500 1824.0978 10310.5901 6880.6546 82.0627 -81452.1155 696.9022 0.0000 0.0000 24499.6197 -37158.1884 311.3444 -61657.8080 -36982.3193 310.8293 -129.0635 -95.0817 351247.8019 10.0569 9.4215 PRESSURE: 47063000 553.177 27.9555 430.111 27.9555 202.714 -28.3326 430.111 -28.3326 -254.394 GPRESSURE: 47063000 502.103 -92.2927 290.623 10.8655 320.995 -42.561 144.004 -99.4805 -298.069 PRESSAVG: 47063000 -28.7576 -6.66159 -17.2449 -6.66159 16.6828 -45.9094 -17.2449 -45.9094 -14.4483 GPRESSAVG: 47063000 -25.6509 -5.96267 -19.0754 -6.40275 18.0219 -45.9494 -17.7401 -46.8287 -15.5576 TIMING: 47063000 CPU: 77668.9, 0.00919148/step Wall: 77668.9, 0.00919149/step, 7.49872 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47063000 1922.4424 10286.3323 6887.8327 90.7477 -81258.8665 615.9932 0.0000 0.0000 24521.8533 -36933.6650 311.6269 -61455.5182 -36751.0745 308.7357 167.1659 175.0097 350295.9092 -8.8410 -7.7289 LDB: ============= START OF LOAD BALANCING ============== 77674.1 LDB: ============== END OF LOAD BALANCING =============== 77674.1 LDB: =============== DONE WITH MIGRATION ================ 77674.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77674.5 LDB: Largest compute 1040 load 0.042500 is 12.9% of average load 0.328719 LDB: Average compute 0.011230 is 3.4% of average load 0.328719 LDB: TIME 77674.5 LOAD: AVG 0.328719 MAX 0.353551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77674.5 LOAD: AVG 0.328719 MAX 0.353551 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77674.5 LOAD: AVG 0.328719 MAX 0.346112 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77674.5 LDB: =============== DONE WITH MIGRATION ================ 77674.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47063500 110.162 -12.3922 156.436 -12.3922 105.906 -330.005 156.436 -330.005 109.314 GPRESSURE: 47063500 188.555 -10.3047 176.523 51.0719 62.4471 -397.107 270.581 -302.175 178.074 PRESSAVG: 47063500 29.8441 4.95057 -71.8894 4.95057 35.7023 -35.0124 -71.8894 -35.0124 30.0425 GPRESSAVG: 47063500 29.4837 6.35927 -72.2851 6.92491 34.8584 -35.0249 -71.9502 -34.9837 29.765 TIMING: 47063500 CPU: 77673.5, 0.00927839/step Wall: 77673.5, 0.00927839/step, 7.56833 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47063500 1855.0048 10455.6719 6902.3432 89.7674 -81340.8986 615.6655 0.0000 0.0000 24445.1799 -36977.2659 310.6525 -61422.4458 -36795.5969 310.4954 108.4608 143.0253 350201.7443 31.8630 31.3690 PRESSURE: 47064000 368.02 -285.8 2.43777 -285.8 -94.324 -46.8818 2.43777 -46.8818 359.434 GPRESSURE: 47064000 321.283 -243.357 83.2617 -151.286 -198.403 105.088 73.4402 132.05 529.495 PRESSAVG: 47064000 8.99605 4.30929 12.4591 4.30929 -14.2057 -39.9935 12.4591 -39.9935 -0.170647 GPRESSAVG: 47064000 10.7649 3.72924 12.7124 5.43357 -13.4415 -39.6622 11.9834 -40.3644 0.853947 TIMING: 47064000 CPU: 77678.1, 0.00929744/step Wall: 77678.1, 0.00929744/step, 7.58258 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47064000 1927.2990 10481.9353 6880.9128 98.4347 -81288.7831 605.3681 0.0000 0.0000 24373.7432 -36921.0899 309.7447 -61294.8332 -36745.5806 310.7897 211.0432 217.4584 350793.5679 -1.7934 -0.6075 PRESSURE: 47064500 41.4732 137.739 -151.742 137.739 99.8932 -485.17 -151.742 -485.17 429.845 GPRESSURE: 47064500 -66.4912 150.321 -167.368 184.847 176.071 -534.298 -94.7823 -431.635 434.374 PRESSAVG: 47064500 -35.0778 -2.57178 -22.658 -2.57178 25.9054 -2.79728 -22.658 -2.79728 -23.9138 GPRESSAVG: 47064500 -34.2914 -3.57031 -23.3604 -2.9909 23.1231 -2.58216 -20.9903 -2.7714 -23.8227 TIMING: 47064500 CPU: 77682.8, 0.00931681/step Wall: 77682.8, 0.00931681/step, 7.59708 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47064500 1905.6306 10493.3150 6951.8139 89.6747 -81289.0018 465.2310 0.0000 0.0000 24357.8943 -37025.4422 309.5433 -61383.3365 -36852.1262 310.5922 190.4037 181.3179 350083.9150 -11.0287 -11.6637 LDB: ============= START OF LOAD BALANCING ============== 77689 LDB: ============== END OF LOAD BALANCING =============== 77689 LDB: =============== DONE WITH MIGRATION ================ 77689 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77689.4 LDB: Largest compute 458 load 0.043484 is 13.2% of average load 0.328547 LDB: Average compute 0.011239 is 3.4% of average load 0.328547 LDB: TIME 77689.4 LOAD: AVG 0.328547 MAX 0.355512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77689.4 LOAD: AVG 0.328547 MAX 0.355512 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77689.4 LOAD: AVG 0.328547 MAX 0.346231 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77689.4 LDB: =============== DONE WITH MIGRATION ================ 77689.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47065000 -482.973 138.393 461.558 138.393 -381.741 -166.531 461.558 -166.531 -594.385 GPRESSURE: 47065000 -475.859 -113.133 520.832 161.315 -378.257 -188.874 380.994 -130.29 -526.259 PRESSAVG: 47065000 9.5139 -15.1391 -22.4847 -15.1391 -16.7424 -59.2352 -22.4847 -59.2352 21.5626 GPRESSAVG: 47065000 9.13425 -15.3354 -21.7819 -15.1856 -16.1892 -60.4171 -22.2839 -58.7234 24.8972 TIMING: 47065000 CPU: 77687.5, 0.0093292/step Wall: 77687.5, 0.0093292/step, 7.60589 hours remaining, 3926.589844 MB of memory 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 1914.9948 10516.6927 6889.1151 90.1996 -81372.7754 621.8119 0.0000 0.0000 24328.4226 -37011.5386 309.1688 -61339.9612 -36823.8717 309.4315 -486.3662 -460.1253 351022.6133 4.7781 5.9474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47065000 WRITING COORDINATES TO DCD FILE AT STEP 47065000 WRITING COORDINATES TO RESTART FILE AT STEP 47065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47065500 291.386 96.4302 -304.934 96.4302 717.317 -20.3786 -304.934 -20.3786 47.8883 GPRESSURE: 47065500 222.014 98.3111 -374.671 -18.2247 574.357 -20.2969 -285.2 274.179 272.599 PRESSAVG: 47065500 7.27755 -24.3192 35.0207 -24.3192 -10.9418 28.8305 35.0207 28.8305 -17.8877 GPRESSAVG: 47065500 5.93888 -24.543 34.5796 -24.4817 -10.859 30.0229 34.9527 29.5594 -17.4836 TIMING: 47065500 CPU: 77692.1, 0.00925285/step Wall: 77692.1, 0.00925285/step, 7.54236 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47065500 1873.4639 10622.5002 6867.3206 89.1297 -81220.9122 645.3889 0.0000 0.0000 24306.5644 -36816.5445 308.8910 -61123.1089 -36654.0129 310.2460 352.1968 356.3233 351048.7040 -7.1840 -7.4679 PRESSURE: 47066000 -126.913 310.601 24.6162 310.601 -310.87 14.8403 24.6162 14.8403 115.716 GPRESSURE: 47066000 -94.7522 183.437 171.874 88.9854 -300.229 -30.5707 -130.47 67.5178 180.066 PRESSAVG: 47066000 46.2614 11.4416 -10.0735 11.4416 -45.6363 13.7946 -10.0735 13.7946 -4.91108 GPRESSAVG: 47066000 46.9159 11.0862 -8.74787 12.0047 -45.2786 13.5879 -10.9632 12.681 -4.85309 TIMING: 47066000 CPU: 77696.7, 0.00921736/step Wall: 77696.7, 0.00921735/step, 7.51214 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47066000 1856.5879 10394.4678 6931.9521 88.2380 -81354.1434 639.5866 0.0000 0.0000 24446.0973 -36997.2136 310.6642 -61443.3109 -36829.9860 310.0793 -107.3557 -71.6385 350328.8379 -1.4287 -1.0719 PRESSURE: 47066500 -133.313 -461.522 -335.112 -461.522 306.253 -104.162 -335.112 -104.162 -577.421 GPRESSURE: 47066500 -121.824 -298.669 -398.918 -415.866 263.747 -181.618 -271.409 -270.889 -505.068 PRESSAVG: 47066500 21.0546 33.4077 -24.601 33.4077 4.71619 13.2529 -24.601 13.2529 2.85145 GPRESSAVG: 47066500 23.9394 33.5282 -27.2441 35.4367 4.11671 13.1746 -23.6111 14.2879 1.34473 TIMING: 47066500 CPU: 77701.3, 0.00923979/step Wall: 77701.3, 0.00923979/step, 7.52915 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47066500 1938.3203 10293.4837 6871.5409 91.9380 -81044.3078 411.4178 0.0000 0.0000 24597.5603 -36840.0468 312.5890 -61437.6071 -36663.5922 310.3872 -134.8269 -121.0479 350308.9379 9.5407 9.8003 LDB: ============= START OF LOAD BALANCING ============== 77703.8 LDB: ============== END OF LOAD BALANCING =============== 77703.8 LDB: =============== DONE WITH MIGRATION ================ 77703.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77704.2 LDB: Largest compute 666 load 0.043642 is 13.3% of average load 0.328139 LDB: Average compute 0.011210 is 3.4% of average load 0.328139 LDB: TIME 77704.2 LOAD: AVG 0.328139 MAX 0.353972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77704.2 LOAD: AVG 0.328139 MAX 0.353972 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77704.2 LOAD: AVG 0.328139 MAX 0.345698 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77704.2 LDB: =============== DONE WITH MIGRATION ================ 77704.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47067000 11.4411 15.6015 103.338 15.6015 -162.634 2.75082 103.338 2.75082 428.658 GPRESSURE: 47067000 10.5293 -86.0605 42.2419 188.198 -208.429 7.41119 166.328 130.512 487.464 PRESSAVG: 47067000 3.09679 -49.5896 -5.88096 -49.5896 10.2526 72.7627 -5.88096 72.7627 -12.5237 GPRESSAVG: 47067000 4.46618 -47.529 -4.09024 -49.9141 9.48638 70.6423 -6.32018 73.6013 -11.7404 TIMING: 47067000 CPU: 77705.9, 0.00923552/step Wall: 77705.9, 0.00923552/step, 7.52439 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47067000 1977.8695 10508.8410 6918.3548 87.8144 -81113.8706 575.1660 0.0000 0.0000 24664.5986 -36381.2263 313.4409 -61045.8248 -36193.5348 311.7197 92.4882 96.5216 350750.6626 0.2752 0.7374 PRESSURE: 47067500 127.211 -60.2829 6.45627 -60.2829 177.186 431.206 6.45627 431.206 -227.074 GPRESSURE: 47067500 160.917 -1.72941 -42.6023 -52.7517 265.959 455.015 -78.0718 251.521 -270.313 PRESSAVG: 47067500 22.3274 7.03162 58.6561 7.03162 27.3759 43.3207 58.6561 43.3207 22.5155 GPRESSAVG: 47067500 21.1526 8.37964 58.435 9.55232 29.1165 45.1658 59.7219 41.5181 21.6561 TIMING: 47067500 CPU: 77710.6, 0.00926737/step Wall: 77710.6, 0.00926737/step, 7.54905 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47067500 1891.8885 10425.3705 6941.6890 95.8173 -81527.5000 641.4371 0.0000 0.0000 24636.2289 -36895.0687 313.0804 -61531.2976 -36717.2220 312.2691 25.7742 52.1878 349331.8103 24.0730 23.9751 PRESSURE: 47068000 700.461 39.6965 348.784 39.6965 50.7945 74.4733 348.784 74.4733 145.188 GPRESSURE: 47068000 565.164 27.7218 342.734 88.2023 170.826 125.368 244.882 26.3395 166.531 PRESSAVG: 47068000 14.1675 -48.5453 -25.4459 -48.5453 -3.79571 88.0921 -25.4459 88.0921 -6.24048 GPRESSAVG: 47068000 13.2719 -46.2231 -25.2249 -48.9199 -4.76026 86.7505 -26.0854 86.1696 -5.53876 TIMING: 47068000 CPU: 77715.2, 0.00932441/step Wall: 77715.2, 0.00932441/step, 7.59422 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47068000 1895.9286 10473.9173 6973.0763 95.2421 -81217.0281 481.9424 0.0000 0.0000 24244.0681 -37052.8532 308.0968 -61296.9213 -36878.9925 310.2013 298.8144 300.8402 348579.7025 1.3771 0.9910 LDB: ============= START OF LOAD BALANCING ============== 77718.6 LDB: ============== END OF LOAD BALANCING =============== 77718.6 LDB: =============== DONE WITH MIGRATION ================ 77718.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77719 LDB: Largest compute 3084 load 0.042282 is 12.8% of average load 0.329434 LDB: Average compute 0.011265 is 3.4% of average load 0.329434 LDB: TIME 77719 LOAD: AVG 0.329434 MAX 0.359655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77719 LOAD: AVG 0.329434 MAX 0.359655 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77719 LOAD: AVG 0.329434 MAX 0.347162 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77719 LDB: =============== DONE WITH MIGRATION ================ 77719 Info: useSync: 1 useProxySync: 0 PRESSURE: 47068500 503.194 -183.798 53.3835 -183.798 558.094 355.899 53.3835 355.899 -14.3842 GPRESSURE: 47068500 452.278 -107.305 144.537 -103.192 549.36 315.34 81.5844 273.703 90.8852 PRESSAVG: 47068500 15.7927 19.579 33.8643 19.579 88.8538 51.3794 33.8643 51.3794 8.86158 GPRESSAVG: 47068500 15.7453 19.3888 32.9693 19.924 89.9516 51.3786 35.2475 50.7751 8.40596 TIMING: 47068500 CPU: 77719.9, 0.00925304/step Wall: 77719.9, 0.00925304/step, 7.5348 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47068500 1877.0796 10386.5219 6875.5701 89.7559 -81554.9159 650.7076 0.0000 0.0000 24554.4975 -37120.7832 312.0417 -61675.2807 -36948.2636 310.2088 348.9679 364.1745 349309.5952 37.8360 38.0343 PRESSURE: 47069000 -356.453 293.608 94.837 293.608 417.795 381.362 94.837 381.362 -325.158 GPRESSURE: 47069000 -291.446 323.212 70.1414 253.395 326.857 260.682 136.457 349.12 -203.279 PRESSAVG: 47069000 -50.9353 -34.1768 -0.810515 -34.1768 -4.42108 50.7317 -0.810515 50.7317 -5.1699 GPRESSAVG: 47069000 -51.4515 -33.5315 -1.23751 -33.7844 -3.85015 51.3215 -1.06982 49.3411 -4.66527 TIMING: 47069000 CPU: 77724.5, 0.00925724/step Wall: 77724.5, 0.00925724/step, 7.53694 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47069000 1853.0898 10379.2532 6882.7158 94.5068 -81268.1570 465.8765 0.0000 0.0000 24512.2228 -37080.4922 311.5045 -61592.7150 -36904.1204 309.1883 -87.9386 -55.9560 349955.9017 -20.1754 -19.9890 PRESSURE: 47069500 233.771 94.8109 73.9106 94.8109 -249.474 -111.025 73.9106 -111.025 378.026 GPRESSURE: 47069500 89.5056 166.272 16.8258 185.778 -38.8809 -134.169 -149.513 -152.407 387.241 PRESSAVG: 47069500 12.3898 -2.56603 39.2865 -2.56603 31.4824 25.285 39.2865 25.285 -1.58295 GPRESSAVG: 47069500 13.298 -4.85977 41.604 -0.22143 31.7825 23.6922 36.7088 25.2449 -2.6488 TIMING: 47069500 CPU: 77729.1, 0.00923194/step Wall: 77729.1, 0.00923194/step, 7.51505 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47069500 1957.0978 10432.6625 6853.6553 87.3394 -81437.9580 600.6183 0.0000 0.0000 24709.8804 -36796.7043 314.0164 -61506.5847 -36613.8189 311.1010 120.7744 145.9552 350182.2167 14.0964 14.1439 LDB: ============= START OF LOAD BALANCING ============== 77733.4 LDB: ============== END OF LOAD BALANCING =============== 77733.4 LDB: =============== DONE WITH MIGRATION ================ 77733.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77733.8 LDB: Largest compute 3083 load 0.042560 is 13.0% of average load 0.327963 LDB: Average compute 0.011177 is 3.4% of average load 0.327963 LDB: TIME 77733.8 LOAD: AVG 0.327963 MAX 0.352482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77733.8 LOAD: AVG 0.327963 MAX 0.352482 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77733.8 LOAD: AVG 0.327963 MAX 0.345485 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77733.8 LDB: =============== DONE WITH MIGRATION ================ 77733.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47070000 15.3014 -102.035 -321.508 -102.035 -99.3917 367.668 -321.508 367.668 -66.8085 GPRESSURE: 47070000 105.194 -81.3873 -157.047 -54.4619 -0.975488 259.994 -199.573 342.879 -198.164 PRESSAVG: 47070000 -2.23974 -44.6478 -38.5983 -44.6478 9.28308 54.465 -38.5983 54.465 -8.17762 GPRESSAVG: 47070000 -1.70737 -41.7104 -37.9118 -46.2876 8.18565 55.5972 -38.4434 57.0595 -9.94041 TIMING: 47070000 CPU: 77733.7, 0.00924141/step Wall: 77733.7, 0.00924142/step, 7.52149 hours remaining, 3926.589844 MB of memory 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 1931.3009 10387.3943 6924.7595 91.3270 -80952.3873 499.3577 0.0000 0.0000 24558.2383 -36560.0097 312.0893 -61118.2479 -36382.1761 312.0334 -50.2996 -31.3152 351874.9080 -0.3781 -1.1540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47070000 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: 47070500 -371.697 8.43073 148.56 8.43073 -366.154 -86.3219 148.56 -86.3219 -463.088 GPRESSURE: 47070500 -240.028 66.7499 174.272 14.2971 -425.148 171.391 105.534 -193.701 -488.411 PRESSAVG: 47070500 -39.7192 6.22775 -30.5931 6.22775 70.9881 46.1858 -30.5931 46.1858 14.1721 GPRESSAVG: 47070500 -38.0701 3.57823 -31.8495 7.44433 71.711 46.5703 -31.4862 44.2231 14.7171 TIMING: 47070500 CPU: 77738.4, 0.00925155/step Wall: 77738.4, 0.00925155/step, 7.52845 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47070500 1908.9963 10373.1620 6940.2893 93.0663 -81139.9978 379.0434 0.0000 0.0000 24458.7842 -36986.6562 310.8254 -61445.4404 -36799.0721 311.6527 -400.3131 -384.5285 350492.7525 15.1470 16.1193 PRESSURE: 47071000 -401.459 -154.336 -265.564 -154.336 -265.884 299.011 -265.564 299.011 157.203 GPRESSURE: 47071000 -92.0247 52.8996 -228.337 -207.749 -399.302 314.238 -265.164 182.31 40.3112 PRESSAVG: 47071000 -37.0012 36.2879 13.0978 36.2879 29.1378 -39.5196 13.0978 -39.5196 13.3883 GPRESSAVG: 47071000 -35.6218 37.6213 14.495 36.3631 30.4807 -41.6351 13.0651 -38.6143 14.4533 TIMING: 47071000 CPU: 77743, 0.00923062/step Wall: 77743, 0.00923062/step, 7.51014 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47071000 1863.5047 10321.0701 6890.2171 95.9591 -81214.2545 507.3105 0.0000 0.0000 24382.1546 -37154.0384 309.8516 -61536.1930 -36970.5394 309.3468 -170.0463 -150.3386 350300.9314 1.8417 3.1041 LDB: ============= START OF LOAD BALANCING ============== 77748.2 LDB: ============== END OF LOAD BALANCING =============== 77748.2 LDB: =============== DONE WITH MIGRATION ================ 77748.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77748.6 LDB: Largest compute 1338 load 0.043418 is 13.2% of average load 0.328494 LDB: Average compute 0.011229 is 3.4% of average load 0.328494 LDB: TIME 77748.6 LOAD: AVG 0.328494 MAX 0.351336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77748.6 LOAD: AVG 0.328494 MAX 0.351336 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77748.6 LOAD: AVG 0.328494 MAX 0.345792 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77748.6 LDB: =============== DONE WITH MIGRATION ================ 77748.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47071500 -555.022 -73.774 -74.3727 -73.774 -100.941 -127.071 -74.3727 -127.071 823.107 GPRESSURE: 47071500 -400.744 -256.305 -44.8261 87.5218 -167.325 17.0326 61.8371 -274.454 802.908 PRESSAVG: 47071500 -59.7487 40.6471 -16.2018 40.6471 90.6825 8.19884 -16.2018 8.19884 19.4819 GPRESSAVG: 47071500 -60.9936 38.7188 -15.9195 38.2166 90.0486 7.51973 -13.6457 6.90263 19.1762 TIMING: 47071500 CPU: 77747.6, 0.00929674/step Wall: 77747.6, 0.00929674/step, 7.56264 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47071500 1914.1272 10506.6364 6892.1138 102.2177 -81408.2774 527.1753 0.0000 0.0000 24358.1539 -37107.8530 309.5466 -61466.0069 -36931.0964 310.2326 55.7149 78.2799 350256.7237 16.8052 16.0771 PRESSURE: 47072000 -53.2414 41.1954 128.549 41.1954 -79.9588 -13.2911 128.549 -13.2911 78.891 GPRESSURE: 47072000 184.668 119.324 276.805 -80.6796 -77.5609 -60.3321 42.0361 75.0571 -81.8742 PRESSAVG: 47072000 7.79623 -1.26128 59.3183 -1.26128 10.9624 21.9896 59.3183 21.9896 -19.8922 GPRESSAVG: 47072000 6.66825 0.618657 58.8907 -1.00177 10.5655 24.1462 58.9376 22.9507 -20.3355 TIMING: 47072000 CPU: 77752.3, 0.0092724/step Wall: 77752.3, 0.0092724/step, 7.54155 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47072000 1905.2832 10384.2040 6926.3943 84.0825 -81412.7757 510.8536 0.0000 0.0000 24438.4241 -37163.5341 310.5667 -61601.9582 -36975.6753 310.0863 -18.1031 8.4108 350308.1370 -0.3778 -1.0339 PRESSURE: 47072500 188.079 -34.647 60.4937 -34.647 120.65 -236.154 60.4937 -236.154 -241.157 GPRESSURE: 47072500 123.717 -31.9212 28.48 1.02943 234.058 -153.297 -32.2078 -10.7651 -214.233 PRESSAVG: 47072500 -4.87042 4.75387 -3.18569 4.75387 -9.69521 -11.4174 -3.18569 -11.4174 12.4539 GPRESSAVG: 47072500 -5.72939 5.03803 -5.2102 5.12591 -8.15991 -12.0545 -0.970344 -10.9615 12.4005 TIMING: 47072500 CPU: 77756.9, 0.00929839/step Wall: 77756.9, 0.00929839/step, 7.5614 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47072500 1906.2280 10499.1872 6922.4600 94.3839 -81348.4221 538.1031 0.0000 0.0000 24473.0714 -36914.9885 311.0070 -61388.0599 -36736.4547 310.2726 22.5241 47.8473 350109.3230 -0.7039 -0.4963 LDB: ============= START OF LOAD BALANCING ============== 77763 LDB: ============== END OF LOAD BALANCING =============== 77763 LDB: =============== DONE WITH MIGRATION ================ 77763 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77763.4 LDB: Largest compute 3084 load 0.042968 is 13.1% of average load 0.327153 LDB: Average compute 0.011220 is 3.4% of average load 0.327153 LDB: TIME 77763.4 LOAD: AVG 0.327153 MAX 0.349134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77763.4 LOAD: AVG 0.327153 MAX 0.349134 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77763.4 LOAD: AVG 0.327153 MAX 0.344943 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77763.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77763.4 PRESSURE: 47073000 -213.811 310.604 8.79955 310.604 -107.245 -255.796 8.79955 -255.796 409.055 GPRESSURE: 47073000 -92.1836 272.276 21.702 417.618 -61.56 -104.651 272.15 -484.028 296.27 PRESSAVG: 47073000 -16.4928 -32.2814 49.1008 -32.2814 1.66748 11.0075 49.1008 11.0075 -7.43776 GPRESSAVG: 47073000 -15.6902 -33.0567 49.0143 -33.0304 2.11396 11.4862 49.2413 11.6207 -7.60843 TIMING: 47073000 CPU: 77761.5, 0.00923188/step Wall: 77761.5, 0.00923188/step, 7.50603 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47073000 1937.2818 10385.5059 6842.2639 85.4924 -81314.8750 516.7313 0.0000 0.0000 24334.3308 -37213.2690 309.2438 -61547.5998 -37031.6526 310.3628 29.3332 47.5088 349833.8796 -7.4210 -7.0616 PRESSURE: 47073500 339.01 -351.373 -202.871 -351.373 -584.73 -353.217 -202.871 -353.217 548.383 GPRESSURE: 47073500 391.696 -193.928 -112.116 -376.593 -376.616 -453.641 -184.164 -83.4937 341.227 PRESSAVG: 47073500 0.0549095 -45.6458 47.4482 -45.6458 -29.7665 -54.7679 47.4482 -54.7679 13.5626 GPRESSAVG: 47073500 -2.76102 -44.812 47.0197 -46.6642 -29.5566 -53.3857 48.577 -55.106 12.8008 TIMING: 47073500 CPU: 77766.1, 0.00921381/step Wall: 77766.1, 0.00921381/step, 7.49006 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47073500 1935.8475 10530.4694 6885.4913 83.7978 -81670.2081 764.0595 0.0000 0.0000 24436.8607 -37033.6820 310.5468 -61470.5426 -36869.8633 309.3305 100.8872 118.7691 349688.0621 -5.3830 -6.5056 PRESSURE: 47074000 -717.285 -188.915 -367.148 -188.915 -430.859 -169.122 -367.148 -169.122 -825.542 GPRESSURE: 47074000 -679.164 -242.07 -296.362 -110.698 -329.214 -230.971 -321.568 -190.682 -911.51 PRESSAVG: 47074000 -46.2533 -45.7223 -51.022 -45.7223 46.7899 -83.3551 -51.022 -83.3551 -18.8259 GPRESSAVG: 47074000 -45.121 -44.3503 -51.1864 -47.1312 46.7714 -82.3759 -49.7819 -84.9227 -18.5242 TIMING: 47074000 CPU: 77770.7, 0.00920411/step Wall: 77770.7, 0.00920411/step, 7.48089 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47074000 1972.1205 10642.3833 6853.8946 81.8636 -81241.8203 316.1749 0.0000 0.0000 24462.1733 -36913.2100 310.8685 -61375.3833 -36729.8462 310.9118 -657.8951 -639.9623 351496.7630 -6.0964 -5.6246 PRESSURE: 47074500 72.4356 30.6351 -28.364 30.6351 -169.915 -364.094 -28.364 -364.094 484.096 GPRESSURE: 47074500 109.001 113.84 80.2662 155.231 -101.959 -391.795 -148.019 -412.154 403.422 PRESSAVG: 47074500 3.42384 26.2815 0.615025 26.2815 25.4435 -54.2823 0.615025 -54.2823 16.9655 GPRESSAVG: 47074500 3.82546 26.3776 2.22312 27.274 24.1988 -54.5698 0.312909 -54.6103 16.0769 TIMING: 47074500 CPU: 77775.3, 0.009195/step Wall: 77775.3, 0.009195/step, 7.47222 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47074500 1896.2310 10429.3048 6908.2115 88.3912 -81482.6917 649.9689 0.0000 0.0000 24379.2028 -37131.3815 309.8141 -61510.5843 -36956.4333 310.5205 128.8724 136.8215 350458.0350 15.2776 14.7004 LDB: ============= START OF LOAD BALANCING ============== 77777.8 LDB: ============== END OF LOAD BALANCING =============== 77777.8 LDB: =============== DONE WITH MIGRATION ================ 77777.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77778.2 LDB: Largest compute 798 load 0.043572 is 13.3% of average load 0.328021 LDB: Average compute 0.011226 is 3.4% of average load 0.328021 LDB: TIME 77778.2 LOAD: AVG 0.328021 MAX 0.357509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77778.2 LOAD: AVG 0.328021 MAX 0.357509 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77778.2 LOAD: AVG 0.328021 MAX 0.345247 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77778.2 LDB: =============== DONE WITH MIGRATION ================ 77778.2 Info: useSync: 1 useProxySync: 0 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 306.16 98.6122 328.044 98.6122 -234.033 107.979 328.044 107.979 38.9141 GPRESSURE: 47075000 386.271 166.333 259.872 -52.3571 -159.1 113.103 217.94 226.888 -96.81 PRESSAVG: 47075000 49.4659 -25.6196 14.2772 -25.6196 -8.29217 17.2975 14.2772 17.2975 30.1759 GPRESSAVG: 47075000 47.9948 -27.0591 15.0423 -23.8779 -8.10273 17.2923 15.2299 20.5858 30.4122 TIMING: 47075000 CPU: 77780, 0.00928054/step Wall: 77780, 0.00928054/step, 7.54044 hours remaining, 3926.589844 MB of memory 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 1950.1929 10343.7140 6944.3566 82.3678 -81832.4831 776.7688 0.0000 0.0000 24358.1355 -37376.9476 309.5464 -61735.0831 -37192.9328 309.5111 37.0137 43.4536 350687.3175 23.7832 23.4348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47075000 PRESSURE: 47075500 131.724 -18.612 275.806 -18.612 -162.293 -1.54222 275.806 -1.54222 -416.45 GPRESSURE: 47075500 222.062 -34.6953 224.044 -99.5729 -34.3971 -72.5246 198.986 247.554 -563.177 PRESSAVG: 47075500 -10.9415 -29.2904 20.7553 -29.2904 -36.6153 -33.222 20.7553 -33.222 7.16305 GPRESSAVG: 47075500 -10.3652 -29.6851 21.7624 -30.1197 -36.0287 -31.9563 20.1744 -34.6615 6.81022 TIMING: 47075500 CPU: 77784.6, 0.00921537/step Wall: 77784.6, 0.00921537/step, 7.48621 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47075500 1922.9365 10421.2440 6966.0613 83.0681 -81467.7092 574.4899 0.0000 0.0000 24367.5956 -37132.3138 309.6666 -61499.9094 -36964.6681 308.3061 -149.0062 -125.1706 349842.8236 -13.4646 -13.1946 PRESSURE: 47076000 -307.773 -46.4261 -163.579 -46.4261 -23.4192 -34.6192 -163.579 -34.6192 674.92 GPRESSURE: 47076000 -146.817 -85.3474 -114.481 -70.9419 15.4419 17.7725 24.2948 6.71766 571.765 PRESSAVG: 47076000 8.37372 22.2036 -43.3982 22.2036 -25.0063 35.1505 -43.3982 35.1505 -21.2299 GPRESSAVG: 47076000 7.95739 22.8618 -42.7771 24.9937 -23.9795 34.7467 -42.5846 36.1094 -20.5788 TIMING: 47076000 CPU: 77789.2, 0.00920144/step Wall: 77789.2, 0.00920144/step, 7.47361 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47076000 1897.8424 10322.0844 6938.0831 86.0651 -81489.9237 688.6130 0.0000 0.0000 24438.5239 -37118.7118 310.5679 -61557.2358 -36938.7923 309.4953 114.5758 146.7966 350394.6105 -12.6208 -12.2003 LDB: ============= START OF LOAD BALANCING ============== 77792.6 LDB: ============== END OF LOAD BALANCING =============== 77792.6 LDB: =============== DONE WITH MIGRATION ================ 77792.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77792.9 LDB: Largest compute 238 load 0.041359 is 12.6% of average load 0.327957 LDB: Average compute 0.011214 is 3.4% of average load 0.327957 LDB: TIME 77792.9 LOAD: AVG 0.327957 MAX 0.348695 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77792.9 LOAD: AVG 0.327957 MAX 0.348695 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77792.9 LOAD: AVG 0.327957 MAX 0.345691 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77792.9 LDB: =============== DONE WITH MIGRATION ================ 77792.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47076500 -12.4737 -227.438 47.3133 -227.438 217.457 -113.553 47.3133 -113.553 -117.665 GPRESSURE: 47076500 144.201 -421.884 -76.1598 -201.637 84.7061 -170.627 117.67 -95.8398 -102.279 PRESSAVG: 47076500 -43.8131 -1.05794 18.5951 -1.05794 -0.268267 -50.9758 18.5951 -50.9758 16.2528 GPRESSAVG: 47076500 -43.4256 -3.58388 18.0258 -1.14272 -1.89499 -48.916 19.3433 -51.5592 16.7695 TIMING: 47076500 CPU: 77793.8, 0.00924884/step Wall: 77793.8, 0.00924884/step, 7.51083 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47076500 1902.5181 10493.3776 6960.6622 94.9275 -81252.6084 703.5467 0.0000 0.0000 24313.8218 -36783.7546 308.9832 -61097.5764 -36610.5608 310.4585 29.1058 42.2094 351379.1408 -9.2762 -9.5170 PRESSURE: 47077000 -711.775 216.552 -154.848 216.552 -333.503 2.24575 -154.848 2.24575 100.651 GPRESSURE: 47077000 -546.371 262.357 -107.011 153.575 -414.996 181.52 -146.263 -62.7665 56.5752 PRESSAVG: 47077000 -23.8669 -17.5737 -51.9954 -17.5737 -4.08298 -73.4113 -51.9954 -73.4113 -4.77781 GPRESSAVG: 47077000 -24.7554 -16.2858 -52.6893 -17.0957 -4.10145 -75.5654 -52.6181 -73.2672 -6.36452 TIMING: 47077000 CPU: 77798.4, 0.00921777/step Wall: 77798.4, 0.00921777/step, 7.48432 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47077000 1856.2512 10428.5842 6933.1083 97.3369 -81151.8850 581.3109 0.0000 0.0000 24686.0926 -36569.2009 313.7141 -61255.2935 -36390.3948 311.7565 -314.8754 -301.5974 351933.5507 -10.9092 -11.7405 PRESSURE: 47077500 280.157 60.6889 -190.128 60.6889 84.4058 -284.459 -190.128 -284.459 209.579 GPRESSURE: 47077500 277.829 205.27 -126.497 -98.495 55.546 -336.332 -207.277 -141.951 270.723 PRESSAVG: 47077500 -17.2641 -23.8508 -25.4119 -23.8508 -40.8144 -22.2874 -25.4119 -22.2874 11.2984 GPRESSAVG: 47077500 -18.0818 -25.9901 -25.6027 -23.9289 -40.4087 -23.0273 -25.099 -22.0558 9.7329 TIMING: 47077500 CPU: 77803, 0.00915574/step Wall: 77803, 0.00915574/step, 7.43268 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47077500 1819.8028 10543.5941 6909.1580 90.0985 -81303.5424 708.4298 0.0000 0.0000 24539.8901 -36692.5691 311.8561 -61232.4592 -36515.3222 311.7752 191.3807 201.3662 351013.4118 -15.5934 -16.2525 LDB: ============= START OF LOAD BALANCING ============== 77807.3 LDB: ============== END OF LOAD BALANCING =============== 77807.3 LDB: =============== DONE WITH MIGRATION ================ 77807.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77807.6 LDB: Largest compute 3084 load 0.043970 is 13.4% of average load 0.327318 LDB: Average compute 0.011194 is 3.4% of average load 0.327318 LDB: TIME 77807.6 LOAD: AVG 0.327318 MAX 0.351111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77807.6 LOAD: AVG 0.327318 MAX 0.351111 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77807.6 LOAD: AVG 0.327318 MAX 0.344518 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77807.6 LDB: =============== DONE WITH MIGRATION ================ 77807.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47078000 182.165 137.302 213.191 137.302 228.872 -219.717 213.191 -219.717 291.43 GPRESSURE: 47078000 166.898 280.564 234.343 121.824 372.271 -254.648 79.4493 -273.609 288.339 PRESSAVG: 47078000 43.6276 -72.492 -38.8186 -72.492 -11.2666 11.4917 -38.8186 11.4917 -34.5139 GPRESSAVG: 47078000 44.607 -72.9569 -39.2359 -72.2226 -11.6894 11.335 -38.1624 11.3505 -33.0039 TIMING: 47078000 CPU: 77807.6, 0.00917523/step Wall: 77807.6, 0.00917523/step, 7.44723 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47078000 1872.8194 10417.6226 6920.4378 91.4306 -81470.6129 771.6189 0.0000 0.0000 24581.0752 -36815.6082 312.3795 -61396.6835 -36638.8702 311.2881 234.1554 275.8361 349224.5763 -0.7176 -0.0288 PRESSURE: 47078500 392.451 4.9514 101.017 4.9514 642.991 -53.0863 101.017 -53.0863 415.731 GPRESSURE: 47078500 475.263 -16.7422 -8.4799 39.461 646.659 -109.842 109.425 189.911 355.135 PRESSAVG: 47078500 90.3733 18.2825 -17.5146 18.2825 -8.70079 -32.5748 -17.5146 -32.5748 -8.13807 GPRESSAVG: 47078500 91.0267 19.6727 -16.6839 18.6794 -10.6018 -33.1239 -17.439 -32.7101 -8.72795 TIMING: 47078500 CPU: 77812.2, 0.00920743/step Wall: 77812.2, 0.00920743/step, 7.47208 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47078500 1892.7131 10446.1801 6952.6585 83.3302 -81353.6778 663.7883 0.0000 0.0000 24418.9191 -36896.0886 310.3188 -61315.0076 -36702.0001 311.7962 483.7244 492.3525 349472.9964 24.5115 23.8990 PRESSURE: 47079000 160.51 242.023 -21.7692 242.023 -110.4 -136.1 -21.7692 -136.1 -125.544 GPRESSURE: 47079000 110.31 165.913 12.5174 210.826 -68.7065 -157.287 -56.2059 -114.944 -27.22 PRESSAVG: 47079000 44.1388 -12.9133 35.0281 -12.9133 13.3554 -11.9626 35.0281 -11.9626 -19.5772 GPRESSAVG: 47079000 44.605 -13.8024 34.1306 -14.6243 12.4005 -12.6714 33.3295 -11.3662 -19.7916 TIMING: 47079000 CPU: 77816.8, 0.00927671/step Wall: 77816.8, 0.00927671/step, 7.52702 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47079000 1820.3133 10455.8107 6908.3492 105.9203 -81655.2186 541.0813 0.0000 0.0000 24613.8035 -37209.9403 312.7954 -61823.7438 -37026.7141 309.9789 -25.1448 4.7946 349271.2219 12.6390 12.4046 LDB: ============= START OF LOAD BALANCING ============== 77822.1 LDB: ============== END OF LOAD BALANCING =============== 77822.1 LDB: =============== DONE WITH MIGRATION ================ 77822.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77822.4 LDB: Largest compute 3083 load 0.044231 is 13.5% of average load 0.328815 LDB: Average compute 0.011245 is 3.4% of average load 0.328815 LDB: TIME 77822.4 LOAD: AVG 0.328815 MAX 0.354171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77822.4 LOAD: AVG 0.328815 MAX 0.354171 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77822.4 LOAD: AVG 0.328815 MAX 0.345844 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77822.4 LDB: =============== DONE WITH MIGRATION ================ 77822.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47079500 22.6559 46.9166 -505.488 46.9166 -328.74 50.1261 -505.488 50.1261 -407.012 GPRESSURE: 47079500 -26.5075 217.182 -445.007 -86.4214 -219.858 -58.3714 -325.302 92.523 -351.845 PRESSAVG: 47079500 48.551 -38.4915 -37.0646 -38.4915 -18.2883 -12.4969 -37.0646 -12.4969 -12.099 GPRESSAVG: 47079500 49.2443 -35.0002 -35.4476 -38.3618 -19.418 -12.3807 -37.1351 -14.951 -12.2626 TIMING: 47079500 CPU: 77821.5, 0.00927645/step Wall: 77821.5, 0.00927645/step, 7.52552 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47079500 1886.0970 10367.1141 6851.6296 100.9157 -81740.1589 735.9808 0.0000 0.0000 24243.3634 -37555.0583 308.0878 -61798.4217 -37381.8331 309.7876 -237.6987 -199.4036 349453.0178 6.0546 5.8546 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 121.695 -37.9037 75.6716 -37.9037 -18.2147 36.1651 75.6716 36.1651 279.893 GPRESSURE: 47080000 167.495 -16.8994 224.941 66.634 -34.4454 68.0983 79.8879 132.068 260.215 PRESSAVG: 47080000 -46.7606 43.3948 -6.55828 43.3948 41.3781 -24.0378 -6.55828 -24.0378 12.0333 GPRESSAVG: 47080000 -47.4367 43.1117 -8.51602 45.027 41.5557 -24.8455 -6.01629 -21.4484 12.3403 TIMING: 47080000 CPU: 77826.1, 0.00932129/step Wall: 77826.1, 0.00932129/step, 7.5606 hours remaining, 3926.589844 MB of memory 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 1862.8242 10413.0652 6882.6674 81.8053 -81491.9209 589.2161 0.0000 0.0000 24134.9143 -37527.4285 306.7096 -61662.3428 -37350.2197 308.4416 127.7911 131.0883 349696.6418 2.2169 2.1531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47080000 PRESSURE: 47080500 410.018 -93.1751 -39.214 -93.1751 -246.392 110.14 -39.214 110.14 292.641 GPRESSURE: 47080500 383.036 -53.0462 83.1917 -74.2642 45.8138 107.573 104.575 145.972 127.002 PRESSAVG: 47080500 -58.438 43.0717 -12.4509 43.0717 22.0306 -11.207 -12.4509 -11.207 10.8763 GPRESSAVG: 47080500 -59.3539 42.6686 -11.051 41.5914 20.5691 -12.2113 -12.1914 -12.4472 9.56903 TIMING: 47080500 CPU: 77830.7, 0.00924808/step Wall: 77830.7, 0.00924809/step, 7.49994 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47080500 1863.3965 10387.5173 6842.7957 83.8083 -81823.5057 691.1290 0.0000 0.0000 24305.6213 -37649.2376 308.8790 -61954.8588 -37463.0679 307.6818 152.0889 185.2840 349555.5250 -8.5104 -9.7386 LDB: ============= START OF LOAD BALANCING ============== 77836.9 LDB: ============== END OF LOAD BALANCING =============== 77836.9 LDB: =============== DONE WITH MIGRATION ================ 77836.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77837.3 LDB: Largest compute 798 load 0.044323 is 13.4% of average load 0.329650 LDB: Average compute 0.011255 is 3.4% of average load 0.329650 LDB: TIME 77837.3 LOAD: AVG 0.32965 MAX 0.360968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77837.3 LOAD: AVG 0.32965 MAX 0.360968 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77837.3 LOAD: AVG 0.32965 MAX 0.347408 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77837.3 LDB: =============== DONE WITH MIGRATION ================ 77837.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47081000 200.081 -284.759 -47.039 -284.759 -203.184 341.22 -47.039 341.22 246.899 GPRESSURE: 47081000 116.329 -280.567 -134.513 -262.643 -131.883 419.537 37.0376 233.695 303.242 PRESSAVG: 47081000 -47.64 20.4707 40.7213 20.4707 28.5845 -11.3092 40.7213 -11.3092 1.88764 GPRESSAVG: 47081000 -48.2081 19.5375 39.2145 21.4189 28.1244 -12.5565 41.2575 -12.0414 2.53785 TIMING: 47081000 CPU: 77835.4, 0.00926225/step Wall: 77835.4, 0.00926225/step, 7.51014 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47081000 1911.9378 10476.5567 6894.8372 96.9575 -81291.3965 399.7953 0.0000 0.0000 24333.9676 -37177.3444 309.2392 -61511.3119 -37005.5485 308.4250 81.2654 95.8960 349476.0963 -5.7226 -5.8486 PRESSURE: 47081500 87.6137 143.728 169.526 143.728 -614.208 -96.1861 169.526 -96.1861 289.603 GPRESSURE: 47081500 34.7794 173.219 106.641 90.7387 -608.493 -207.752 330.241 -117.666 359.747 PRESSAVG: 47081500 27.6956 83.9693 63.6461 83.9693 27.0587 1.7434 63.6461 1.7434 28.5353 GPRESSAVG: 47081500 28.7685 83.0381 62.9369 82.517 23.0251 4.17233 64.2034 0.734645 27.6464 TIMING: 47081500 CPU: 77840, 0.00923774/step Wall: 77840, 0.00923774/step, 7.48898 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47081500 1890.5693 10510.5842 6870.3589 89.3395 -81253.7111 263.2717 0.0000 0.0000 24408.0587 -37221.5286 310.1808 -61629.5874 -37050.0984 310.1733 -78.9972 -71.3222 349474.1140 27.7632 26.4800 PRESSURE: 47082000 -562.677 -207.647 84.1519 -207.647 -438.645 24.3084 84.1519 24.3084 309.712 GPRESSURE: 47082000 -414.925 -134.666 -94.31 -93.9576 -521.721 22.9141 101.223 -30.1037 346.308 PRESSAVG: 47082000 -11.3613 34.5625 8.9511 34.5625 64.7953 -23.7978 8.9511 -23.7978 -14.3132 GPRESSAVG: 47082000 -12.4502 34.9396 6.89327 33.7178 66.4166 -24.0207 10.6711 -21.0197 -16.7628 TIMING: 47082000 CPU: 77844.6, 0.00919876/step Wall: 77844.6, 0.00919876/step, 7.45611 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47082000 1869.0189 10472.2322 6854.4856 80.6349 -81476.0696 585.5062 0.0000 0.0000 24470.7404 -37143.4514 310.9774 -61614.1918 -36969.5653 309.8448 -230.5367 -196.7794 349704.3610 13.0403 12.4012 PRESSURE: 47082500 -271.59 149.767 -766.236 149.767 84.7567 -143.599 -766.236 -143.599 287.683 GPRESSURE: 47082500 -263.466 258.491 -678.811 259.415 54.5675 -193.776 -676.897 -203.048 335.05 PRESSAVG: 47082500 -0.668379 -6.86411 4.76789 -6.86411 52.8308 -44.6831 4.76789 -44.6831 9.26287 GPRESSAVG: 47082500 0.713563 -5.637 7.27177 -6.40078 52.4322 -42.9638 4.3525 -43.8386 9.07818 TIMING: 47082500 CPU: 77849.2, 0.00921588/step Wall: 77849.2, 0.00921588/step, 7.4687 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47082500 1889.2963 10478.5324 6843.6286 88.5090 -81550.8382 560.5079 0.0000 0.0000 24487.5008 -37202.8633 311.1903 -61690.3641 -37020.6316 310.2219 33.6166 42.0505 349647.3021 20.4751 20.7413 LDB: ============= START OF LOAD BALANCING ============== 77851.7 LDB: ============== END OF LOAD BALANCING =============== 77851.7 LDB: =============== DONE WITH MIGRATION ================ 77851.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77852 LDB: Largest compute 1084 load 0.042773 is 13.0% of average load 0.328768 LDB: Average compute 0.011245 is 3.4% of average load 0.328768 LDB: TIME 77852 LOAD: AVG 0.328768 MAX 0.353697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77852 LOAD: AVG 0.328768 MAX 0.353697 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77852 LOAD: AVG 0.328768 MAX 0.346202 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77852 LDB: =============== DONE WITH MIGRATION ================ 77852 Info: useSync: 1 useProxySync: 0 PRESSURE: 47083000 -507.231 135.78 -236.397 135.78 -74.4163 133.413 -236.397 133.413 -419.521 GPRESSURE: 47083000 -508.998 8.86335 -269.08 -50.1066 -27.7789 13.1064 -16.3247 467.21 -352.311 PRESSAVG: 47083000 -44.062 -28.4752 1.43256 -28.4752 61.0246 -8.4871 1.43256 -8.4871 17.9215 GPRESSAVG: 47083000 -45.4751 -26.8783 0.337995 -29.8544 61.7998 -10.2842 4.12779 -8.73394 18.2456 TIMING: 47083000 CPU: 77853.8, 0.00922539/step Wall: 77853.8, 0.00922539/step, 7.47513 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47083000 1877.0103 10441.1402 6839.7812 95.5425 -81111.8864 522.8335 0.0000 0.0000 24438.0934 -36897.4853 310.5625 -61335.5787 -36716.8265 310.6576 -333.7229 -296.3626 351125.6070 11.6280 11.5234 PRESSURE: 47083500 29.3008 -164.007 284.131 -164.007 19.266 -78.8749 284.131 -78.8749 -366.815 GPRESSURE: 47083500 -100.192 -270.416 265.331 -122.08 39.6485 -68.2534 284.071 -40.7845 -242.679 PRESSAVG: 47083500 11.7404 -1.09166 57.5437 -1.09166 -14.693 -3.35602 57.5437 -3.35602 -3.13921 GPRESSAVG: 47083500 10.6093 -2.02992 57.9639 -1.19447 -13.6717 -3.37327 55.7756 -5.6589 -1.74602 TIMING: 47083500 CPU: 77858.4, 0.00923789/step Wall: 77858.4, 0.00923789/step, 7.48398 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47083500 1890.6665 10306.2973 6896.3852 91.2997 -81355.4998 715.4869 0.0000 0.0000 24480.4168 -36974.9474 311.1003 -61455.3642 -36797.3785 310.8228 -106.0829 -101.0742 351075.8634 -2.0306 -1.6028 PRESSURE: 47084000 191.948 -321.047 -7.27564 -321.047 183.481 158.397 -7.27564 158.397 -152.287 GPRESSURE: 47084000 156.652 -190.74 -54.7006 -259.895 338.956 126.212 50.0494 74.9007 -154.852 PRESSAVG: 47084000 -40.4415 8.86521 12.701 8.86521 65.1974 -5.81406 12.701 -5.81406 2.98443 GPRESSAVG: 47084000 -41.0258 9.03777 11.3122 10.5211 65.4879 -4.28859 11.8841 -4.97916 1.48025 TIMING: 47084000 CPU: 77863, 0.00919706/step Wall: 77863, 0.00919706/step, 7.44962 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47084000 1893.9235 10371.9691 6956.1253 86.5230 -81205.9228 484.3210 0.0000 0.0000 24602.9818 -36810.0790 312.6579 -61413.0608 -36630.5966 311.0986 74.3808 113.5855 350969.0271 9.2468 8.6474 LDB: ============= START OF LOAD BALANCING ============== 77866.4 LDB: ============== END OF LOAD BALANCING =============== 77866.4 LDB: =============== DONE WITH MIGRATION ================ 77866.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77866.8 LDB: Largest compute 1040 load 0.042303 is 13.0% of average load 0.326415 LDB: Average compute 0.011177 is 3.4% of average load 0.326415 LDB: TIME 77866.8 LOAD: AVG 0.326415 MAX 0.355798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3926.59 MB LDB: TIME 77866.8 LOAD: AVG 0.326415 MAX 0.355798 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: TIME 77866.8 LOAD: AVG 0.326415 MAX 0.344037 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3926.59 MB LDB: ============== END OF LOAD BALANCING =============== 77866.8 LDB: =============== DONE WITH MIGRATION ================ 77866.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47084500 174.834 -65.1407 154.488 -65.1407 -162.443 53.0055 154.488 53.0055 -632.221 GPRESSURE: 47084500 255.756 78.9201 94.6482 -99.343 -245.587 53.4678 83.8435 17.432 -571.831 PRESSAVG: 47084500 -36.9712 23.7793 -10.8836 23.7793 15.0516 6.89199 -10.8836 6.89199 7.16145 GPRESSAVG: 47084500 -34.8506 22.0223 -11.1598 25.3906 15.633 7.67907 -11.3916 7.16088 6.8247 TIMING: 47084500 CPU: 77867.6, 0.00914708/step Wall: 77867.6, 0.00914708/step, 7.40787 hours remaining, 3926.589844 MB of memory in use. ENERGY: 47084500 1892.3128 10413.3355 6916.4425 86.0996 -81048.0121 608.4620 0.0000 0.0000 24367.4947 -36763.8650 309.6653 -61131.3597 -36596.7676 310.2419 -206.6100 -187.2206 351786.4262 -4.9194 -4.1310 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 442.331 -308.668 -214.6 -308.668 280.711 496.612 -214.6 496.612 560.522 GPRESSURE: 47085000 296.18 -151.982 -112.341 -387.681 379.465 518.677 -142.967 332.307 625.66 PRESSAVG: 47085000 -60.6623 6.04766 9.56863 6.04766 -7.81014 37.4281 9.56863 37.4281 9.51728 GPRESSAVG: 47085000 -59.9367 7.46677 13.1585 4.14276 -6.91506 36.8055 11.0082 37.8989 10.9207 TIMING: 47085000 CPU: 77872.2, 0.0092103/step Wall: 77872.2, 0.0092103/step, 7.45779 hours remaining, 3932.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47085000 1876.0895 10408.9599 6934.8465 84.7890 -81576.4683 809.1638 0.0000 0.0000 24581.8883 -36880.7312 312.3898 -61462.6195 -36715.9567 311.0300 427.8545 433.7686 350342.3921 -19.6517 -18.6437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47085000 PRESSURE: 47085500 -752.074 -342.82 121.261 -342.82 -110.166 297.296 121.261 297.296 120.479 GPRESSURE: 47085500 -666.696 -162.004 60.7434 -314.442 -121.041 375.295 -33.6938 383.586 85.9719 PRESSAVG: 47085500 14.0386 -13.2801 -10.7579 -13.2801 54.5855 3.94382 -10.7579 3.94382 -40.7806 GPRESSAVG: 47085500 13.4492 -13.0543 -11.2275 -13.653 54.4761 4.24319 -12.2579 3.63109 -40.2272 TIMING: 47085500 CPU: 77876.8, 0.00920253/step Wall: 77876.8, 0.00920253/step, 7.45021 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47085500 1911.7531 10544.6834 6904.2331 73.2381 -81336.7106 494.0277 0.0000 0.0000 24404.1075 -37004.6676 310.1306 -61408.7752 -36826.3611 310.6610 -247.2537 -233.9216 350413.7752 9.2811 9.2327 LDB: ============= START OF LOAD BALANCING ============== 77881.1 LDB: ============== END OF LOAD BALANCING =============== 77881.1 LDB: =============== DONE WITH MIGRATION ================ 77881.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77881.5 LDB: Largest compute 3083 load 0.046320 is 14.2% of average load 0.327146 LDB: Average compute 0.011193 is 3.4% of average load 0.327146 LDB: TIME 77881.5 LOAD: AVG 0.327146 MAX 0.354976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 77881.5 LOAD: AVG 0.327146 MAX 0.354976 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 77881.5 LOAD: AVG 0.327146 MAX 0.344483 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 77881.5 LDB: =============== DONE WITH MIGRATION ================ 77881.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47086000 -532.024 -225.47 152.004 -225.47 361.136 -35.3108 152.004 -35.3108 -468.066 GPRESSURE: 47086000 -361.817 -121.195 156.836 -282.809 258.66 196.594 -19.0959 -4.66077 -500.191 PRESSAVG: 47086000 -25.1865 20.4267 -29.5526 20.4267 26.6005 51.4302 -29.5526 51.4302 -1.82108 GPRESSAVG: 47086000 -24.4721 20.845 -28.2295 20.3731 25.0848 51.3924 -31.37 50.8714 -0.677172 TIMING: 47086000 CPU: 77881.4, 0.00926718/step Wall: 77881.4, 0.00926718/step, 7.50126 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47086000 1916.1323 10434.5087 6910.0379 87.0420 -81464.6134 806.3635 0.0000 0.0000 24336.2667 -36974.2624 309.2684 -61310.5291 -36799.6211 310.2293 -212.9849 -201.1159 352838.8958 -0.1357 -0.0215 PRESSURE: 47086500 108.462 265.301 133.045 265.301 365.242 -219.039 133.045 -219.039 -87.7657 GPRESSURE: 47086500 65.3781 221.185 37.7241 286.111 375.238 -284.077 322.514 35.4713 9.58963 PRESSAVG: 47086500 -37.1804 11.9928 -18.24 11.9928 30.5761 54.9756 -18.24 54.9756 14.7484 GPRESSAVG: 47086500 -38.002 12.8725 -19.6675 10.6169 30.1104 55.2126 -14.3101 54.9969 14.1422 TIMING: 47086500 CPU: 77886.1, 0.00921927/step Wall: 77886.1, 0.00921927/step, 7.4612 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47086500 1947.4907 10471.7279 6844.2797 90.7719 -81789.6296 932.8300 0.0000 0.0000 24418.2094 -37084.3201 310.3098 -61502.5295 -36909.1081 310.3156 128.6459 150.0687 351436.5094 2.7147 2.0835 PRESSURE: 47087000 76.5614 256.419 -14.0285 256.419 -395.338 -63.0704 -14.0285 -63.0704 -371.111 GPRESSURE: 47087000 152.234 169.047 -137.855 45.242 -370.258 -97.4022 -52.5349 -25.8649 -327.464 PRESSAVG: 47087000 -22.6072 -24.2512 -16.9034 -24.2512 0.965187 -16.0787 -16.9034 -16.0787 -11.2663 GPRESSAVG: 47087000 -20.4008 -24.5724 -17.0036 -23.4727 -0.491398 -18.3236 -16.9705 -16.7585 -10.9465 TIMING: 47087000 CPU: 77890.7, 0.00921352/step Wall: 77890.7, 0.00921352/step, 7.45527 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47087000 1905.3973 10414.4806 6905.3409 89.1759 -81339.9910 496.9342 0.0000 0.0000 24359.2512 -37169.4108 309.5605 -61528.6620 -36988.3600 309.0119 -229.9627 -181.8292 350511.9259 -10.9695 -10.6129 LDB: ============= START OF LOAD BALANCING ============== 77895.9 LDB: ============== END OF LOAD BALANCING =============== 77895.9 LDB: =============== DONE WITH MIGRATION ================ 77895.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77896.3 LDB: Largest compute 3083 load 0.043098 is 13.1% of average load 0.328142 LDB: Average compute 0.011218 is 3.4% of average load 0.328142 LDB: TIME 77896.3 LOAD: AVG 0.328142 MAX 0.351887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 77896.3 LOAD: AVG 0.328142 MAX 0.351887 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 77896.3 LOAD: AVG 0.328142 MAX 0.34506 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 77896.3 LDB: =============== DONE WITH MIGRATION ================ 77896.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47087500 349.246 -168.419 -108.792 -168.419 107.225 146.88 -108.792 146.88 -155.296 GPRESSURE: 47087500 391.684 -42.2256 -156.744 -216.056 129.791 231.989 -88.9753 171.925 -172.719 PRESSAVG: 47087500 89.7299 -43.2634 4.57 -43.2634 -29.8362 -15.6713 4.57 -15.6713 2.29716 GPRESSAVG: 47087500 87.7606 -42.6196 4.49201 -43.2768 -28.7877 -14.5908 2.82869 -17.4437 4.89726 TIMING: 47087500 CPU: 77895.3, 0.0092773/step Wall: 77895.3, 0.00927729/step, 7.50559 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47087500 1955.4457 10399.4980 6931.1973 81.2645 -81616.0277 727.5236 0.0000 0.0000 24725.1817 -36795.9168 314.2108 -61521.0985 -36625.3392 311.4407 100.3919 116.2522 348719.9284 20.7303 21.2900 PRESSURE: 47088000 -302.56 50.8188 -301.075 50.8188 180.072 266.345 -301.075 266.345 228.791 GPRESSURE: 47088000 -158.435 3.81797 -466.141 173.03 215.271 373.1 -274.953 106.428 81.4359 PRESSAVG: 47088000 3.60119 66.406 -19.7105 66.406 -11.2845 -19.1417 -19.7105 -19.1417 -2.13998 GPRESSAVG: 47088000 2.32477 65.1681 -19.6001 67.7976 -10.0781 -17.1182 -18.717 -21.5036 -3.03244 TIMING: 47088000 CPU: 77899.9, 0.00915787/step Wall: 77899.9, 0.00915787/step, 7.4077 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47088000 1898.7472 10446.8140 6921.3922 86.2441 -81733.7220 745.0923 0.0000 0.0000 24758.9496 -36876.4826 314.6400 -61635.4322 -36694.9687 311.3627 35.4343 46.0906 350769.8738 -3.2744 -3.5952 PRESSURE: 47088500 -170.31 32.1024 -118.37 32.1024 41.9999 -59.2219 -118.37 -59.2219 92.2314 GPRESSURE: 47088500 -301.484 45.9498 -134.724 58.4091 142.097 -60.728 -238.559 -224.233 129.596 PRESSAVG: 47088500 -2.35833 -32.9864 -39.4673 -32.9864 -8.85014 28.7094 -39.4673 28.7094 -12.5735 GPRESSAVG: 47088500 0.108947 -31.6511 -39.8889 -35.5477 -10.0664 25.8466 -40.611 29.6249 -11.9299 TIMING: 47088500 CPU: 77904.5, 0.00917879/step Wall: 77904.5, 0.0091788/step, 7.42335 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47088500 1882.5761 10604.2449 6890.3612 93.6043 -81354.6796 520.0299 0.0000 0.0000 24337.5329 -37026.3302 309.2845 -61363.8631 -36842.4358 311.3239 -12.0260 -9.9306 351660.0844 -7.9273 -7.2958 LDB: ============= START OF LOAD BALANCING ============== 77910.6 LDB: ============== END OF LOAD BALANCING =============== 77910.6 LDB: =============== DONE WITH MIGRATION ================ 77910.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77910.9 LDB: Largest compute 3083 load 0.045273 is 13.8% of average load 0.328595 LDB: Average compute 0.011237 is 3.4% of average load 0.328595 LDB: TIME 77910.9 LOAD: AVG 0.328595 MAX 0.350116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 77911 LOAD: AVG 0.328595 MAX 0.350116 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 77911 LOAD: AVG 0.328595 MAX 0.346122 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 77911 LDB: =============== DONE WITH MIGRATION ================ 77911 Info: useSync: 1 useProxySync: 0 PRESSURE: 47089000 -270.88 -226.714 284.514 -226.714 113.052 -101.274 284.514 -101.274 -285.609 GPRESSURE: 47089000 -223.463 -90.7097 233.148 -84.7372 94.5899 -46.32 380.71 -88.7092 -309.474 PRESSAVG: 47089000 -10.8102 -6.52035 44.3864 -6.52035 -3.71424 -14.4837 44.3864 -14.4837 7.64936 GPRESSAVG: 47089000 -9.67002 -4.2311 42.316 -5.65839 -3.45879 -15.8801 45.4526 -13.7688 9.09664 TIMING: 47089000 CPU: 77909, 0.00916477/step Wall: 77909, 0.00916477/step, 7.41074 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47089000 1910.8990 10576.1665 6918.5877 87.2418 -81540.0830 697.7281 0.0000 0.0000 24460.4939 -36888.9662 310.8471 -61349.4600 -36714.3012 310.4656 -147.8124 -146.1158 350305.9826 -2.2917 -1.3441 PRESSURE: 47089500 488.406 -232.833 16.972 -232.833 478.907 -421.901 16.972 -421.901 -67.1714 GPRESSURE: 47089500 566.883 -159.694 175.035 -211.063 374.289 -326.94 61.4072 -538.074 -3.11918 PRESSAVG: 47089500 -25.6525 2.69876 -5.08279 2.69876 22.333 35.2848 -5.08279 35.2848 2.55439 GPRESSAVG: 47089500 -25.5319 5.14575 -4.94838 2.76925 22.3025 36.3291 -7.30345 34.761 2.6937 TIMING: 47089500 CPU: 77913.6, 0.00914338/step Wall: 77913.6, 0.00914338/step, 7.39217 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47089500 1859.0528 10446.3055 6894.2908 86.6423 -81373.7824 616.6772 0.0000 0.0000 24414.7258 -37056.0880 310.2655 -61470.8138 -36874.3170 311.3065 300.0471 312.6842 350442.5300 -0.2550 -0.1786 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 -267.932 -222.386 259.331 -222.386 16.6411 -41.9012 259.331 -41.9012 289.525 GPRESSURE: 47090000 -172.803 -133.758 91.1448 -259.096 56.2724 14.0294 466.844 -39.5888 231.065 PRESSAVG: 47090000 -5.34143 -37.9901 50.2617 -37.9901 -50.4529 48.0249 50.2617 48.0249 24.3111 GPRESSAVG: 47090000 -6.57738 -40.3855 49.5603 -38.246 -50.4567 48.7561 50.8187 47.5354 22.7642 TIMING: 47090000 CPU: 77918.2, 0.00920778/step Wall: 77918.2, 0.00920778/step, 7.44295 hours remaining, 3932.589844 MB of memory 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 1927.5361 10512.1162 6968.2531 102.9852 -81337.9349 634.7350 0.0000 0.0000 24410.5554 -36781.7541 310.2125 -61192.3095 -36597.2504 310.5743 12.7449 38.1780 352278.2916 -10.4944 -11.4233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47090000 PRESSURE: 47090500 -87.4127 155.307 -44.948 155.307 33.3864 -293.062 -44.948 -293.062 174.212 GPRESSURE: 47090500 53.7284 232.515 -146.785 32.6704 -110.365 -256.708 -19.7422 -156.526 275.385 PRESSAVG: 47090500 -2.73379 -47.7319 69.2525 -47.7319 7.94581 12.8185 69.2525 12.8185 -0.431089 GPRESSAVG: 47090500 -1.33904 -48.1902 69.6981 -48.8658 8.65726 10.007 68.3241 15.0178 -0.188116 TIMING: 47090500 CPU: 77922.8, 0.00913309/step Wall: 77922.8, 0.00913309/step, 7.38131 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47090500 1946.3821 10430.6555 6831.5456 78.8052 -81293.7639 453.7133 0.0000 0.0000 24512.3977 -37040.2645 311.5067 -61552.6622 -36863.9975 311.1637 40.0619 72.9161 350701.9780 1.5936 2.3767 LDB: ============= START OF LOAD BALANCING ============== 77925.2 LDB: ============== END OF LOAD BALANCING =============== 77925.2 LDB: =============== DONE WITH MIGRATION ================ 77925.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77925.6 LDB: Largest compute 3083 load 0.043700 is 13.3% of average load 0.327986 LDB: Average compute 0.011218 is 3.4% of average load 0.327986 LDB: TIME 77925.6 LOAD: AVG 0.327986 MAX 0.351227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 77925.6 LOAD: AVG 0.327986 MAX 0.351227 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 77925.6 LOAD: AVG 0.327986 MAX 0.345588 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 77925.6 LDB: =============== DONE WITH MIGRATION ================ 77925.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47091000 42.2388 245.451 321.863 245.451 116.376 84.8144 321.863 84.8144 165.926 GPRESSURE: 47091000 -16.8614 263.096 163.508 300.28 116.454 63.6971 282.05 111.004 264.037 PRESSAVG: 47091000 -55.8788 35.9968 -37.269 35.9968 85.0055 -4.21449 -37.269 -4.21449 8.18069 GPRESSAVG: 47091000 -56.6338 36.5982 -37.8703 37.7544 85.7012 -3.73409 -38.2958 -4.83714 8.51494 TIMING: 47091000 CPU: 77927.4, 0.00916225/step Wall: 77927.4, 0.00916225/step, 7.40361 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47091000 1841.0280 10459.1290 6901.6073 81.7416 -81468.1487 731.3011 0.0000 0.0000 24560.0187 -36893.3230 312.1119 -61453.3416 -36713.0378 309.8315 108.1805 121.2100 349943.6196 12.4358 12.5274 PRESSURE: 47091500 -707.233 -95.7884 57.5861 -95.7884 -473.639 -217.232 57.5861 -217.232 -119.393 GPRESSURE: 47091500 -583.79 -146.367 192.046 -178.98 -377.42 -93.8862 42.5614 3.12274 -238.404 PRESSAVG: 47091500 -17.5375 59.2621 -6.34843 59.2621 51.9598 0.193265 -6.34843 0.193265 25.2974 GPRESSAVG: 47091500 -17.1331 58.5817 -6.96496 58.6047 53.1142 2.78685 -4.40849 1.92169 23.8408 TIMING: 47091500 CPU: 77932, 0.00916753/step Wall: 77932, 0.00916753/step, 7.4066 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47091500 1913.4100 10474.6692 6921.6399 96.4100 -81330.9473 538.3935 0.0000 0.0000 24439.7834 -36946.6414 310.5839 -61386.4247 -36757.5570 310.2076 -433.4217 -399.8713 351716.8831 19.9065 19.9406 PRESSURE: 47092000 -80.1226 -457.46 -124.265 -457.46 164.735 148.753 -124.265 148.753 -266.382 GPRESSURE: 47092000 -121.094 -349.089 18.5114 -335.643 159.046 14.3504 -61.9061 285.289 -209.715 PRESSAVG: 47092000 -26.9047 11.5725 -7.4365 11.5725 89.6932 26.1707 -7.4365 26.1707 4.09678 GPRESSAVG: 47092000 -26.9294 12.5007 -5.29813 12.1073 88.3337 25.7091 -8.85107 27.7003 4.67657 TIMING: 47092000 CPU: 77936.6, 0.0092313/step Wall: 77936.6, 0.0092313/step, 7.45684 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47092000 1951.8400 10483.4755 6807.4364 79.9500 -81643.1725 635.3931 0.0000 0.0000 24364.6305 -37320.4471 309.6289 -61685.0776 -37150.4025 310.1058 -60.5897 -57.2542 350502.2489 22.2951 22.0270 LDB: ============= START OF LOAD BALANCING ============== 77940 LDB: ============== END OF LOAD BALANCING =============== 77940 LDB: =============== DONE WITH MIGRATION ================ 77940 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77940.3 LDB: Largest compute 454 load 0.043997 is 13.4% of average load 0.328589 LDB: Average compute 0.011229 is 3.4% of average load 0.328589 LDB: TIME 77940.3 LOAD: AVG 0.328589 MAX 0.360632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 77940.3 LOAD: AVG 0.328589 MAX 0.360632 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 77940.3 LOAD: AVG 0.328589 MAX 0.346222 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 77940.3 LDB: =============== DONE WITH MIGRATION ================ 77940.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47092500 107.626 355.976 39.9135 355.976 -65.2999 -8.83605 39.9135 -8.83605 -315.145 GPRESSURE: 47092500 62.86 330.749 -25.7912 292.145 102.444 45.521 260.366 45.1905 -326.557 PRESSAVG: 47092500 58.8293 92.071 -5.99287 92.071 -79.6457 15.7921 -5.99287 15.7921 9.19062 GPRESSAVG: 47092500 59.7743 92.6405 -4.59104 92.2446 -78.0763 14.2837 -7.0527 15.0602 6.69657 TIMING: 47092500 CPU: 77941.2, 0.0092428/step Wall: 77941.2, 0.0092428/step, 7.46484 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47092500 1934.9156 10474.0264 6903.4173 82.4973 -81580.7490 576.3937 0.0000 0.0000 24588.8763 -37020.6224 312.4786 -61609.4987 -36835.3285 309.9291 -90.9397 -53.7508 349057.8378 -3.8752 -3.8685 PRESSURE: 47093000 214.274 -18.8475 -138.511 -18.8475 -449.922 -64.0163 -138.511 -64.0163 -654.06 GPRESSURE: 47093000 111.012 41.5034 -15.4917 13.7497 -493.473 -40.834 -148.665 -278.336 -403.724 PRESSAVG: 47093000 41.4394 17.6415 -18.432 17.6415 -19.5001 32.5589 -18.432 32.5589 -18.0786 GPRESSAVG: 47093000 40.3062 17.432 -17.2987 17.4275 -19.2298 33.9013 -18.3439 30.2334 -16.3996 TIMING: 47093000 CPU: 77945.8, 0.0092152/step Wall: 77945.8, 0.0092152/step, 7.44128 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47093000 1968.2869 10584.4994 6929.4448 103.6731 -81342.7514 569.7615 0.0000 0.0000 24264.7075 -36922.3782 308.3591 -61187.0857 -36755.6672 310.1676 -296.5693 -262.0618 352494.1824 1.2869 1.5589 PRESSURE: 47093500 368.988 -79.465 9.53005 -79.465 -77.0368 -9.72572 9.53005 -9.72572 379.082 GPRESSURE: 47093500 444.358 -235.534 -12.7155 -33.4751 -0.302951 -30.6384 54.1944 -87.2777 320.698 PRESSAVG: 47093500 -30.6297 28.7798 -42.2621 28.7798 50.5152 22.6466 -42.2621 22.6466 -2.77407 GPRESSAVG: 47093500 -31.5264 27.7719 -43.9775 29.5221 50.4642 20.7587 -40.5986 24.4712 -4.09282 TIMING: 47093500 CPU: 77950.4, 0.00916813/step Wall: 77950.4, 0.00916813/step, 7.40199 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47093500 1872.2315 10621.4925 6970.3793 89.2915 -81331.9692 664.6143 0.0000 0.0000 24373.5443 -36740.4160 309.7422 -61113.9603 -36573.4533 311.0469 223.6777 254.9179 351832.0734 5.7038 4.9483 LDB: ============= START OF LOAD BALANCING ============== 77954.7 LDB: ============== END OF LOAD BALANCING =============== 77954.7 LDB: =============== DONE WITH MIGRATION ================ 77954.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77955.1 LDB: Largest compute 3083 load 0.046219 is 14.1% of average load 0.327489 LDB: Average compute 0.011170 is 3.4% of average load 0.327489 LDB: TIME 77955.1 LOAD: AVG 0.327489 MAX 0.362339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 77955.1 LOAD: AVG 0.327489 MAX 0.362339 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 77955.1 LOAD: AVG 0.327489 MAX 0.345189 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 77955.1 LDB: =============== DONE WITH MIGRATION ================ 77955.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47094000 142.83 -20.333 -22.3918 -20.333 -322.24 455.085 -22.3918 455.085 385.638 GPRESSURE: 47094000 129.986 -21.1895 -8.32279 57.6812 -244.204 430.268 -96.3034 341.034 351.555 PRESSAVG: 47094000 60.4209 68.9482 -21.5639 68.9482 -29.964 54.4131 -21.5639 54.4131 -22.7687 GPRESSAVG: 47094000 60.0405 67.1921 -21.4203 69.216 -29.2759 54.2837 -21.5622 53.6899 -23.0897 TIMING: 47094000 CPU: 77955, 0.00922148/step Wall: 77955, 0.00922148/step, 7.44378 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47094000 1935.4487 10467.3227 6914.4697 100.4911 -81311.1411 461.9953 0.0000 0.0000 24731.2408 -36700.1728 314.2878 -61431.4136 -36519.3975 311.8912 68.7423 79.1126 349461.3604 2.5628 2.5583 PRESSURE: 47094500 118.468 553.045 -60.1873 553.045 -112.63 104.256 -60.1873 104.256 478.025 GPRESSURE: 47094500 91.3502 609.481 32.9333 331.291 -94.7896 156.149 -45.6664 142.785 521.046 PRESSAVG: 47094500 6.29916 44.5595 51.0985 44.5595 -5.91086 -18.0078 51.0985 -18.0078 3.93009 GPRESSAVG: 47094500 6.74965 45.02 49.9258 44.7779 -6.11526 -18.0959 51.1788 -18.1854 3.60214 TIMING: 47094500 CPU: 77959.6, 0.00920345/step Wall: 77959.6, 0.00920345/step, 7.42795 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47094500 1875.1407 10484.5003 6936.4842 86.4888 -81210.0169 553.1449 0.0000 0.0000 24467.9824 -36806.2756 310.9423 -61274.2581 -36615.9012 312.2479 161.2877 172.5356 350220.9599 1.4395 1.4122 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 99.3035 -226.253 -98.4283 -226.253 480.225 -312.845 -98.4283 -312.845 -213.25 GPRESSURE: 47095000 200.251 -116.365 -66.5936 -123.808 426.206 -219.596 -127.35 -204.415 -210.835 PRESSAVG: 47095000 -59.008 23.5379 3.99064 23.5379 -6.28627 0.0513464 3.99064 0.0513463 -8.35332 GPRESSAVG: 47095000 -58.9792 25.2573 3.29553 23.1129 -3.95273 -0.458692 1.95016 0.178521 -10.7787 TIMING: 47095000 CPU: 77964.2, 0.00921399/step Wall: 77964.2, 0.00921398/step, 7.43517 hours remaining, 3932.589844 MB of memory 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 1847.8920 10361.9172 6936.9904 86.6591 -81712.5592 986.5852 0.0000 0.0000 24436.7234 -37055.7919 310.5451 -61492.5153 -36862.2503 310.5012 122.0928 138.5410 351881.6424 -24.5492 -24.5702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47095000 LDB: ============= START OF LOAD BALANCING ============== 77969.4 LDB: ============== END OF LOAD BALANCING =============== 77969.4 LDB: =============== DONE WITH MIGRATION ================ 77969.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77969.8 LDB: Largest compute 798 load 0.046415 is 14.2% of average load 0.327735 LDB: Average compute 0.011198 is 3.4% of average load 0.327735 LDB: TIME 77969.8 LOAD: AVG 0.327735 MAX 0.351551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 77969.8 LOAD: AVG 0.327735 MAX 0.351551 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 77969.8 LOAD: AVG 0.327735 MAX 0.345488 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 77969.8 LDB: =============== DONE WITH MIGRATION ================ 77969.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47095500 82.6886 -256.344 26.2595 -256.344 305.115 66.4795 26.2595 66.4795 -148.584 GPRESSURE: 47095500 118.794 -270.658 114.545 -282.74 260.835 241.263 -130.686 -92.8946 -92.5665 PRESSAVG: 47095500 -18.3817 34.4259 43.8228 34.4259 -9.3074 -1.06608 43.8228 -1.06608 -12.5297 GPRESSAVG: 47095500 -18.549 33.3788 44.0425 34.9026 -9.42258 -2.7122 44.2616 1.24556 -13.7504 TIMING: 47095500 CPU: 77968.8, 0.00922021/step Wall: 77968.8, 0.00922021/step, 7.43891 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47095500 1911.2084 10380.1502 6892.2306 89.6571 -81621.7141 666.2999 0.0000 0.0000 24431.0127 -37251.1553 310.4725 -61682.1679 -37075.0812 309.1661 79.7399 95.6875 350332.6888 -13.4063 -13.9073 PRESSURE: 47096000 -500.759 -35.9342 -240.895 -35.9342 -249.399 347.409 -240.895 347.409 -455.873 GPRESSURE: 47096000 -385.379 -19.5897 -283.668 -44.6983 -355.489 169.919 -33.7306 241.441 -417.122 PRESSAVG: 47096000 15.6214 -31.1292 0.316639 -31.1292 -18.4716 55.6396 0.316639 55.6396 -21.7305 GPRESSAVG: 47096000 14.0471 -29.2457 -1.25689 -30.4363 -19.0555 55.4788 1.57824 54.8591 -20.9985 TIMING: 47096000 CPU: 77973.4, 0.00917965/step Wall: 77973.4, 0.00917965/step, 7.40492 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47096000 1948.7924 10444.3837 6946.0143 91.3985 -81247.5402 485.1461 0.0000 0.0000 24123.0838 -37208.7213 306.5593 -61331.8051 -37040.1946 308.5425 -402.0102 -385.9964 350997.7927 -8.1936 -8.6690 PRESSURE: 47096500 -336.818 124.872 54.8849 124.872 250.671 -188.193 54.8849 -188.193 -449.039 GPRESSURE: 47096500 -299.019 21.2022 -118.096 214.747 262.851 -11.1987 41.7654 -223.503 -389.998 PRESSAVG: 47096500 -45.1323 -15.8585 -31.7623 -15.8585 12.1157 18.3029 -31.7623 18.3029 -17.699 GPRESSAVG: 47096500 -46.7553 -14.658 -31.6078 -19.1323 12.9204 19.2798 -31.1629 22.9188 -18.7963 TIMING: 47096500 CPU: 77978, 0.00918209/step Wall: 77978, 0.00918209/step, 7.40561 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47096500 1875.0466 10502.9171 6919.1551 85.9752 -81417.4978 602.8521 0.0000 0.0000 24245.6086 -37185.9430 308.1163 -61431.5516 -37019.1259 309.8012 -178.3953 -142.0555 350161.5850 -16.9052 -17.5437 LDB: ============= START OF LOAD BALANCING ============== 77984.1 LDB: ============== END OF LOAD BALANCING =============== 77984.1 LDB: =============== DONE WITH MIGRATION ================ 77984.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77984.5 LDB: Largest compute 3083 load 0.044139 is 13.5% of average load 0.327878 LDB: Average compute 0.011192 is 3.4% of average load 0.327878 LDB: TIME 77984.5 LOAD: AVG 0.327878 MAX 0.355223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 77984.5 LOAD: AVG 0.327878 MAX 0.355223 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 77984.5 LOAD: AVG 0.327878 MAX 0.345168 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 77984.5 LDB: =============== DONE WITH MIGRATION ================ 77984.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47097000 -537.843 145.289 -298.021 145.289 -134.394 351.105 -298.021 351.105 -393.35 GPRESSURE: 47097000 -609.468 -5.95103 -210.056 -53.4916 -129.058 386.599 -375.174 266.679 -351.315 PRESSAVG: 47097000 22.2803 -25.4614 -29.9078 -25.4614 -63.7871 -22.0185 -29.9078 -22.0185 -8.59376 GPRESSAVG: 47097000 23.4516 -24.3783 -30.3076 -25.0208 -63.0611 -22.3279 -30.0564 -24.3044 -8.87333 TIMING: 47097000 CPU: 77982.6, 0.00920243/step Wall: 77982.6, 0.00920243/step, 7.42073 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47097000 1965.6787 10466.2139 6967.1541 89.7516 -81621.6228 646.5411 0.0000 0.0000 24348.8259 -37137.4574 309.4280 -61486.2833 -36956.5614 309.5201 -355.1956 -363.2802 350292.2231 -16.7002 -16.1610 PRESSURE: 47097500 -254.263 -177.472 -70.6018 -177.472 -106.181 -623.095 -70.6018 -623.095 1.30038 GPRESSURE: 47097500 -225.933 40.6019 -88.7884 -115.125 32.5566 -554.7 67.1489 -415.459 -54.192 PRESSAVG: 47097500 -14.1767 -47.6321 -31.5707 -47.6321 25.1862 -4.18838 -31.5707 -4.18838 29.1935 GPRESSAVG: 47097500 -13.2476 -47.894 -31.7117 -48.1205 23.8623 -4.12397 -30.7037 -3.26819 29.171 TIMING: 47097500 CPU: 77987.3, 0.00933527/step Wall: 77987.3, 0.00933527/step, 7.52656 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47097500 1882.0476 10377.5702 6945.5450 92.3721 -81300.8922 454.3292 0.0000 0.0000 24268.3328 -37280.6954 308.4051 -61549.0282 -37111.0131 309.4474 -119.7144 -82.5228 351914.2502 13.4010 13.2619 PRESSURE: 47098000 -161.331 64.7863 -125.959 64.7863 -275.214 -354.21 -125.959 -354.21 511.636 GPRESSURE: 47098000 -109.571 175.211 -213.413 74.7088 -207.151 -325.122 -251.82 -203.946 480.706 PRESSAVG: 47098000 9.83193 -57.5712 3.00188 -57.5712 -17.4911 -69.2323 3.00188 -69.2323 -1.62127 GPRESSAVG: 47098000 10.1097 -59.8859 2.55127 -57.3944 -16.9446 -68.5828 0.500279 -69.5342 -1.76765 TIMING: 47098000 CPU: 77991.9, 0.00919222/step Wall: 77991.9, 0.00919221/step, 7.40995 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47098000 1915.0005 10431.0987 6893.0183 93.8541 -81484.4601 648.7065 0.0000 0.0000 24300.7604 -37202.0215 308.8172 -61502.7820 -37034.5688 309.0249 25.0304 54.6614 349155.8750 -3.0935 -2.8675 PRESSURE: 47098500 -798.946 -135.494 -94.461 -135.494 -330.83 -71.2692 -94.461 -71.2692 100.431 GPRESSURE: 47098500 -706.525 -96.3323 23.7905 -117.87 -238.652 4.51343 -135.016 -118.44 31.4121 PRESSAVG: 47098500 -17.5546 -55.2287 40.6228 -55.2287 2.84547 -73.5289 40.6228 -73.5289 -0.738337 GPRESSAVG: 47098500 -18.5169 -55.8841 41.4456 -56.1082 1.43759 -72.9961 40.4601 -73.0474 1.0047 TIMING: 47098500 CPU: 77996.4, 0.0091786/step Wall: 77996.4, 0.0091786/step, 7.39769 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47098500 1934.4635 10506.3325 6870.3251 87.9500 -81398.6999 629.4398 0.0000 0.0000 24344.7168 -37025.4721 309.3758 -61370.1889 -36860.8229 310.3414 -343.1151 -304.5886 352025.5533 -5.1492 -5.3582 LDB: ============= START OF LOAD BALANCING ============== 77998.9 LDB: ============== END OF LOAD BALANCING =============== 77998.9 LDB: =============== DONE WITH MIGRATION ================ 77998.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77999.3 LDB: Largest compute 798 load 0.045360 is 13.9% of average load 0.327029 LDB: Average compute 0.011177 is 3.4% of average load 0.327029 LDB: TIME 77999.3 LOAD: AVG 0.327029 MAX 0.350476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 77999.3 LOAD: AVG 0.327029 MAX 0.350476 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 77999.3 LOAD: AVG 0.327029 MAX 0.344571 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 77999.3 LDB: =============== DONE WITH MIGRATION ================ 77999.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47099000 39.5068 55.4718 224.101 55.4718 -121.254 54.7476 224.101 54.7476 445.395 GPRESSURE: 47099000 46.8882 -3.5998 208.769 92.5938 -57.8293 -50.1063 137.65 -17.1984 420.83 PRESSAVG: 47099000 -10.6214 -14.7218 -35.7411 -14.7218 -0.832085 -60.4659 -35.7411 -60.4659 4.74817 GPRESSAVG: 47099000 -10.1848 -13.1568 -37.9118 -12.517 -1.22191 -60.2519 -37.6458 -61.2449 4.49416 TIMING: 47099000 CPU: 78001, 0.00919954/step Wall: 78001, 0.00919954/step, 7.4133 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47099000 1901.4035 10442.8667 6911.3135 96.2426 -81290.6595 535.7695 0.0000 0.0000 24264.7209 -37138.3429 308.3592 -61403.0638 -36964.9740 309.8775 121.2158 136.6295 351566.7601 -2.2351 -2.3042 PRESSURE: 47099500 -82.3887 106.841 13.8987 106.841 42.6266 84.9926 13.8987 84.9926 10.5266 GPRESSURE: 47099500 -81.4862 100.708 64.8046 50.4329 -18.2692 155.145 29.9587 305.208 97.1899 PRESSAVG: 47099500 -31.0531 1.92705 46.9433 1.92705 60.3157 -19.3886 46.9433 -19.3886 -25.2844 GPRESSAVG: 47099500 -29.6485 0.783426 45.4964 1.57877 61.9125 -19.755 46.2913 -18.4208 -25.7909 TIMING: 47099500 CPU: 78005.6, 0.0091749/step Wall: 78005.6, 0.0091749/step, 7.39216 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47099500 1858.5143 10393.3774 6920.5684 94.3266 -81378.0234 621.4930 0.0000 0.0000 24300.1721 -37189.5716 308.8097 -61489.7438 -37009.5876 310.0500 -9.7451 -0.8552 351083.6005 1.3261 2.1577 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 -230.05 -26.187 -280.256 -26.187 -393.821 -210.352 -280.256 -210.352 -55.0382 GPRESSURE: 47100000 -199.06 17.5269 -250.757 4.53775 -350.836 -176.475 -211.297 -164.578 -66.1247 PRESSAVG: 47100000 21.9025 15.9495 -19.1759 15.9495 -55.1193 -63.6752 -19.1759 -63.6752 -8.34615 GPRESSAVG: 47100000 22.1227 17.2114 -19.0608 18.3669 -55.5777 -62.5146 -19.4441 -63.541 -8.26845 TIMING: 47100000 CPU: 78010.2, 0.00922268/step Wall: 78010.2, 0.00922269/step, 7.42939 hours remaining, 3932.589844 MB of memory 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 1874.9205 10483.6206 6919.8593 82.9825 -81600.2407 674.9077 0.0000 0.0000 24146.9987 -37416.9513 306.8632 -61563.9500 -37234.4461 309.1494 -226.3028 -205.3402 350635.9462 -13.8543 -13.9078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47100000 LDB: ============= START OF LOAD BALANCING ============== 78013.6 LDB: ============== END OF LOAD BALANCING =============== 78013.6 LDB: =============== DONE WITH MIGRATION ================ 78013.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78014 LDB: Largest compute 3083 load 0.044641 is 13.6% of average load 0.328509 LDB: Average compute 0.011200 is 3.4% of average load 0.328509 LDB: TIME 78014 LOAD: AVG 0.328509 MAX 0.347955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 78014 LOAD: AVG 0.328509 MAX 0.347955 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 78014 LOAD: AVG 0.328509 MAX 0.345618 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 78014 LDB: =============== DONE WITH MIGRATION ================ 78014 Info: useSync: 1 useProxySync: 0 PRESSURE: 47100500 475.215 -96.4271 -253.685 -96.4271 55.6888 80.3553 -253.685 80.3553 -429.524 GPRESSURE: 47100500 451.414 -313.06 -38.865 -334.146 42.4189 -120.734 -270.786 74.324 -304.699 PRESSAVG: 47100500 -31.6051 -19.1885 -24.4521 -19.1885 -30.4957 -33.7661 -24.4521 -33.7661 18.3472 GPRESSAVG: 47100500 -33.3277 -19.1559 -25.0215 -19.274 -29.8963 -35.6598 -23.7243 -31.8111 17.0666 TIMING: 47100500 CPU: 78014.9, 0.0092162/step Wall: 78014.9, 0.0092162/step, 7.42288 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47100500 1879.1417 10471.5796 6890.6696 84.4682 -81564.3568 592.4761 0.0000 0.0000 24473.0765 -37172.9451 311.0070 -61646.0215 -36984.7097 309.0455 33.7933 63.0447 350729.3197 -14.5845 -15.3858 PRESSURE: 47101000 -43.8107 -205.551 73.1943 -205.551 -209.673 -7.82738 73.1943 -7.82738 -0.744192 GPRESSURE: 47101000 -38.8142 -244.311 55.7196 -263.168 -205.043 65.0277 -62.218 168.951 98.1629 PRESSAVG: 47101000 27.3843 -45.6158 7.48941 -45.6158 -34.3042 -24.4164 7.48941 -24.4164 2.69824 GPRESSAVG: 47101000 27.8882 -44.792 9.06247 -46.1094 -34.048 -24.2626 5.59717 -27.1405 2.20662 TIMING: 47101000 CPU: 78019.5, 0.00920123/step Wall: 78019.5, 0.00920123/step, 7.40955 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47101000 1852.7740 10460.9672 6885.5090 84.9937 -81327.9238 602.9631 0.0000 0.0000 24445.1916 -36995.5253 310.6527 -61440.7169 -36819.5061 309.8500 -84.7427 -48.5646 351063.2569 -1.4072 -1.3177 PRESSURE: 47101500 227.515 -27.8551 -4.1857 -27.8551 -273.417 -156.016 -4.1857 -156.016 -273.24 GPRESSURE: 47101500 301.433 37.0327 223.932 -114.648 -205.952 -169.092 -112.681 -107.311 -318.516 PRESSAVG: 47101500 9.72602 30.5159 27.9428 30.5159 74.4378 -93.0759 27.9428 -93.0759 0.279294 GPRESSAVG: 47101500 10.4628 29.2442 29.9051 31.8551 73.4539 -92.4157 27.6627 -92.0792 1.8562 TIMING: 47101500 CPU: 78024, 0.00916216/step Wall: 78024, 0.00916216/step, 7.37681 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47101500 1897.9879 10405.0581 6918.1851 90.6510 -81627.2220 830.3777 0.0000 0.0000 24458.0863 -37026.8758 310.8165 -61484.9621 -36840.9338 309.9944 -106.3808 -74.3450 350356.2115 28.1477 28.5910 LDB: ============= START OF LOAD BALANCING ============== 78028.3 LDB: ============== END OF LOAD BALANCING =============== 78028.3 LDB: =============== DONE WITH MIGRATION ================ 78028.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78028.7 LDB: Largest compute 798 load 0.042840 is 13.1% of average load 0.327419 LDB: Average compute 0.011217 is 3.4% of average load 0.327419 LDB: TIME 78028.7 LOAD: AVG 0.327419 MAX 0.354022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 78028.7 LOAD: AVG 0.327419 MAX 0.354022 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 78028.7 LOAD: AVG 0.327419 MAX 0.345176 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 78028.7 LDB: =============== DONE WITH MIGRATION ================ 78028.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47102000 38.1374 98.2946 77.1367 98.2946 62.0408 96.0259 77.1367 96.0259 -296.388 GPRESSURE: 47102000 89.2438 5.04373 66.8177 151.611 45.1965 31.9302 139.653 -39.2909 -270.525 PRESSAVG: 47102000 -41.6934 1.9449 -9.52807 1.9449 15.7241 -38.107 -9.52807 -38.107 0.907908 GPRESSAVG: 47102000 -42.617 3.31087 -10.2569 1.09941 17.9526 -38.0389 -9.32827 -39.1953 0.02776 TIMING: 47102000 CPU: 78028.6, 0.00922876/step Wall: 78028.6, 0.00922876/step, 7.42915 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47102000 1896.1890 10395.1835 6884.0843 78.4416 -81268.8983 486.5600 0.0000 0.0000 24544.5568 -36983.8830 311.9154 -61528.4399 -36806.9510 310.8870 -65.4033 -45.3615 350944.1979 -8.3538 -8.2122 PRESSURE: 47102500 173.089 259.085 85.9893 259.085 -134.416 -74.4744 85.9893 -74.4744 -121.177 GPRESSURE: 47102500 109.199 362.541 64.6528 205.705 -135.425 46.9994 211.613 -112.709 -3.71686 PRESSAVG: 47102500 -21.6432 -27.2483 -0.664824 -27.2483 -35.3672 -9.13181 -0.664824 -9.13181 -6.43274 GPRESSAVG: 47102500 -21.6407 -25.408 -0.591091 -28.7027 -35.1532 -8.14872 1.11412 -8.91229 -4.70061 TIMING: 47102500 CPU: 78033.2, 0.00916735/step Wall: 78033.2, 0.00916735/step, 7.37844 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47102500 1969.4092 10396.1681 6896.0205 84.0514 -81644.0636 766.8181 0.0000 0.0000 24418.6527 -37112.9435 310.3154 -61531.5962 -36928.1938 310.9509 -27.5014 -9.9809 349934.5575 -21.1477 -20.4982 PRESSURE: 47103000 57.6559 -183.6 -90.934 -183.6 61.0756 -351.561 -90.934 -351.561 -249.348 GPRESSURE: 47103000 104.321 -82.2346 -10.7717 -186.223 20.2268 -353.06 -49.35 13.7745 -166.761 PRESSAVG: 47103000 -17.4618 -11.9899 -40.2484 -11.9899 -28.4186 -21.7952 -40.2484 -21.7952 -2.9247 GPRESSAVG: 47103000 -16.2312 -10.4828 -40.578 -12.4189 -29.8275 -25.067 -42.13 -20.7207 -2.96819 TIMING: 47103000 CPU: 78037.8, 0.00920291/step Wall: 78037.8, 0.00920291/step, 7.40579 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47103000 1922.5783 10520.4033 6850.1836 89.9393 -81612.3594 745.5804 0.0000 0.0000 24437.6542 -37046.0202 310.5569 -61483.6744 -36855.2727 310.0361 -43.5389 -14.0709 349344.2842 -16.2684 -16.3423 LDB: ============= START OF LOAD BALANCING ============== 78043.1 LDB: ============== END OF LOAD BALANCING =============== 78043.1 LDB: =============== DONE WITH MIGRATION ================ 78043.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78043.4 LDB: Largest compute 3084 load 0.043968 is 13.4% of average load 0.329190 LDB: Average compute 0.011212 is 3.4% of average load 0.329190 LDB: TIME 78043.4 LOAD: AVG 0.32919 MAX 0.358771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 78043.4 LOAD: AVG 0.32919 MAX 0.358771 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 78043.4 LOAD: AVG 0.32919 MAX 0.34692 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 78043.5 LDB: =============== DONE WITH MIGRATION ================ 78043.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47103500 12.017 -298.54 -65.8354 -298.54 56.317 -190.774 -65.8354 -190.774 520.712 GPRESSURE: 47103500 -74.0531 -234.286 -64.051 -190.343 127.385 -210.027 -25.8003 -157.477 587.924 PRESSAVG: 47103500 -31.0593 -23.1552 -3.32359 -23.1552 5.71284 -25.0521 -3.32359 -25.0521 -2.15101 GPRESSAVG: 47103500 -31.3197 -22.9388 -3.75087 -25.3511 4.56949 -26.9027 -3.25574 -24.2721 -2.00463 TIMING: 47103500 CPU: 78042.5, 0.00927598/step Wall: 78042.5, 0.00927598/step, 7.4633 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47103500 1874.0458 10568.9672 6915.9202 90.6991 -81458.7161 668.4542 0.0000 0.0000 24370.2560 -36970.3736 309.7004 -61340.6297 -36802.7699 310.7683 196.3485 213.7519 351379.9955 -9.1658 -9.5849 PRESSURE: 47104000 -417.085 -327.743 -189.019 -327.743 -415.774 -233.32 -189.019 -233.32 141.596 GPRESSURE: 47104000 -369.63 -229.838 -250.194 -268.75 -392.542 -25.8972 -190.134 -318.505 111.231 PRESSAVG: 47104000 -9.4189 3.15913 -20.5571 3.15913 -75.1232 -82.2274 -20.5571 -82.2274 22.0285 GPRESSAVG: 47104000 -9.89782 2.15657 -19.0635 2.8135 -75.951 -81.684 -20.9365 -84.6056 21.5988 TIMING: 47104000 CPU: 78047.1, 0.00916324/step Wall: 78047.1, 0.00916324/step, 7.37131 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47104000 1888.7535 10491.2644 6853.4089 85.9374 -81265.0131 439.5118 0.0000 0.0000 24596.6581 -36909.4789 312.5775 -61506.1370 -36726.9971 310.8252 -230.4210 -216.9805 350101.8658 -20.8379 -21.4167 PRESSURE: 47104500 260.416 -241.694 134.147 -241.694 4.08924 -25.6242 134.147 -25.6242 101.98 GPRESSURE: 47104500 183.433 -264.694 169.941 -272.984 145.089 -251.88 144.557 45.4108 144.715 PRESSAVG: 47104500 4.49036 -1.59958 -33.1586 -1.59958 1.16116 6.87369 -33.1586 6.87369 -2.76014 GPRESSAVG: 47104500 4.80534 -0.957213 -34.2962 -0.619852 1.62593 6.07124 -32.2499 5.86075 -3.86051 TIMING: 47104500 CPU: 78051.6, 0.00917599/step Wall: 78051.6, 0.00917599/step, 7.3803 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47104500 1915.2528 10555.5862 6898.2872 97.0625 -81751.9459 875.3279 0.0000 0.0000 24265.9606 -37144.4687 308.3750 -61410.4293 -36972.9193 310.3659 122.1617 157.7457 350153.5050 0.9638 0.8569 LDB: ============= START OF LOAD BALANCING ============== 78057.8 LDB: ============== END OF LOAD BALANCING =============== 78057.8 LDB: =============== DONE WITH MIGRATION ================ 78057.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78058.1 LDB: Largest compute 1766 load 0.043685 is 13.3% of average load 0.327339 LDB: Average compute 0.011243 is 3.4% of average load 0.327339 LDB: TIME 78058.1 LOAD: AVG 0.327339 MAX 0.360032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 78058.2 LOAD: AVG 0.327339 MAX 0.360032 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 78058.2 LOAD: AVG 0.327339 MAX 0.345098 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 78058.2 LDB: =============== DONE WITH MIGRATION ================ 78058.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47105000 WRITING COORDINATES TO RESTART FILE AT STEP 47105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47105000 150.552 -125.889 -192.854 -125.889 67.2714 -21.5061 -192.854 -21.5061 367.333 GPRESSURE: 47105000 161.166 -200.781 -122.33 -142.477 106.84 -79.7211 -17.2538 150.413 391.913 PRESSAVG: 47105000 33.3558 -6.89344 -39.7769 -6.89344 14.939 86.9683 -39.7769 86.9683 18.6819 GPRESSAVG: 47105000 32.7401 -8.39289 -38.563 -5.24275 15.9822 88.0573 -37.4742 87.1728 19.1711 TIMING: 47105000 CPU: 78056.3, 0.00924703/step Wall: 78056.3, 0.00924703/step, 7.43615 hours remaining, 3932.589844 MB of memory 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 1862.1541 10558.4198 6909.4018 94.0433 -81849.1913 776.8855 0.0000 0.0000 24470.3209 -37177.9659 310.9720 -61648.2868 -37001.8113 310.3307 195.0521 219.9731 350134.4385 22.3256 22.6311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47105000 PRESSURE: 47105500 -690.356 -287.636 346.708 -287.636 -100.517 70.0469 346.708 70.0469 -346.025 GPRESSURE: 47105500 -568.867 -336.072 284.539 -142.071 4.11948 -32.8415 564.888 144.912 -552.261 PRESSAVG: 47105500 -14.2315 20.007 -10.3517 20.007 26.5265 55.6681 -10.3517 55.6681 13.1789 GPRESSAVG: 47105500 -13.6112 20.9391 -10.2485 19.0136 26.2491 53.4026 -10.4259 57.7984 13.9743 TIMING: 47105500 CPU: 78060.9, 0.00921637/step Wall: 78060.9, 0.00921637/step, 7.41022 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47105500 1971.9950 10479.9657 6881.7579 84.3005 -81329.2868 561.9625 0.0000 0.0000 24470.8804 -36878.4248 310.9791 -61349.3051 -36696.2798 311.1262 -378.9660 -372.3361 350475.9270 8.4913 8.8707 PRESSURE: 47106000 -43.514 302.139 -159.341 302.139 184.96 -65.7453 -159.341 -65.7453 104.815 GPRESSURE: 47106000 -24.9296 350.756 -161.696 261.927 209.175 116.981 -98.4679 -153.85 135.139 PRESSAVG: 47106000 23.2456 40.979 -31.2883 40.979 -24.7694 14.4817 -31.2883 14.4817 -10.8834 GPRESSAVG: 47106000 23.2982 39.8265 -31.0175 40.2613 -25.6013 16.0351 -27.5383 13.4089 -10.1548 TIMING: 47106000 CPU: 78065.5, 0.00925369/step Wall: 78065.5, 0.00925369/step, 7.43894 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47106000 1872.0878 10496.5833 6843.6976 91.9124 -81569.0674 713.4456 0.0000 0.0000 24387.1202 -37164.2206 309.9147 -61551.3408 -36984.0584 310.8558 82.0871 106.4616 350309.0506 -4.1357 -4.1526 PRESSURE: 47106500 424.858 202.992 -47.5256 202.992 347.29 -172.361 -47.5256 -172.361 -261.538 GPRESSURE: 47106500 494.793 180.048 -57.2003 258.308 358.517 -279.437 33.9923 -199.3 -286.283 PRESSAVG: 47106500 -27.7529 22.457 -10.842 22.457 -23.5996 1.92191 -10.842 1.92191 25.639 GPRESSAVG: 47106500 -26.9374 22.9374 -10.5289 23.7299 -24.4584 1.85365 -12.667 1.67216 24.4808 TIMING: 47106500 CPU: 78070.1, 0.0092493/step Wall: 78070.1, 0.0092493/step, 7.43412 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47106500 1875.6847 10445.4203 6893.0646 82.9109 -81822.2428 757.7805 0.0000 0.0000 24690.7686 -37076.6131 313.7735 -61767.3817 -36888.6603 310.7155 170.2036 189.0091 349234.8313 -8.5712 -8.9717 LDB: ============= START OF LOAD BALANCING ============== 78072.6 LDB: ============== END OF LOAD BALANCING =============== 78072.6 LDB: =============== DONE WITH MIGRATION ================ 78072.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78073 LDB: Largest compute 1040 load 0.044905 is 13.7% of average load 0.327399 LDB: Average compute 0.011230 is 3.4% of average load 0.327399 LDB: TIME 78073 LOAD: AVG 0.327399 MAX 0.352178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 78073 LOAD: AVG 0.327399 MAX 0.352178 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 78073 LOAD: AVG 0.327399 MAX 0.344677 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 78073 LDB: =============== DONE WITH MIGRATION ================ 78073 Info: useSync: 1 useProxySync: 0 PRESSURE: 47107000 180.195 117.887 -182.944 117.887 395.509 32.6738 -182.944 32.6738 23.6668 GPRESSURE: 47107000 137.738 41.5769 -151.637 81.0499 529.007 14.3317 -319.338 120.544 -9.4979 PRESSAVG: 47107000 -46.3568 -4.50994 -33.2067 -4.50994 94.6546 -23.931 -33.2067 -23.931 -17.7212 GPRESSAVG: 47107000 -47.1424 -5.93139 -34.3293 -6.12415 93.8558 -24.447 -32.2568 -23.0681 -16.9219 TIMING: 47107000 CPU: 78074.7, 0.00923643/step Wall: 78074.7, 0.00923643/step, 7.42249 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47107000 1852.5818 10467.4616 6903.7455 88.6846 -81426.9091 626.0078 0.0000 0.0000 24379.0865 -37109.3413 309.8126 -61488.4278 -36937.4854 310.8973 199.7901 219.0823 349333.3391 10.1922 9.9305 PRESSURE: 47107500 -88.8077 -205.438 47.4914 -205.438 -4.82264 77.662 47.4914 77.662 523.257 GPRESSURE: 47107500 -37.1984 -211.193 -32.4679 -90.4109 110.827 227.092 175.676 -70.4292 470.193 PRESSAVG: 47107500 10.2381 4.00083 9.89545 4.00083 -63.609 20.686 9.89545 20.686 20.4058 GPRESSAVG: 47107500 9.81496 4.07026 8.72926 4.19421 -63.5021 21.1068 8.16695 21.544 22.7481 TIMING: 47107500 CPU: 78079.4, 0.00923932/step Wall: 78079.4, 0.00923932/step, 7.42354 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47107500 1879.8144 10423.2571 6833.1607 107.0585 -81291.6573 594.1204 0.0000 0.0000 24205.8924 -37248.3538 307.6116 -61454.2462 -37078.2535 309.8849 143.2090 181.2738 349997.6360 -10.9883 -10.3130 PRESSURE: 47108000 184.112 76.5274 -76.837 76.5274 184.891 218.253 -76.837 218.253 224.572 GPRESSURE: 47108000 153.526 -60.6323 -178.099 320.226 92.5727 279.813 -49.2102 95.0407 367.591 PRESSAVG: 47108000 -17.7621 3.15274 53.4654 3.15274 -3.23022 52.0375 53.4654 52.0375 4.44823 GPRESSAVG: 47108000 -18.9408 0.588814 53.8595 2.14106 -3.53951 55.4854 53.8239 49.9656 4.7015 TIMING: 47108000 CPU: 78084, 0.00923454/step Wall: 78084, 0.00923454/step, 7.41842 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47108000 1862.7009 10513.8446 6870.9689 84.8398 -81644.7686 744.1179 0.0000 0.0000 24457.6962 -37110.6002 310.8116 -61568.2965 -36928.1941 310.6875 197.8584 204.5630 349796.3610 -5.5147 -5.9263 LDB: ============= START OF LOAD BALANCING ============== 78087.4 LDB: ============== END OF LOAD BALANCING =============== 78087.4 LDB: =============== DONE WITH MIGRATION ================ 78087.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78087.7 LDB: Largest compute 3083 load 0.048694 is 14.9% of average load 0.327488 LDB: Average compute 0.011218 is 3.4% of average load 0.327488 LDB: TIME 78087.7 LOAD: AVG 0.327488 MAX 0.355788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 78087.7 LOAD: AVG 0.327488 MAX 0.355788 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 78087.7 LOAD: AVG 0.327488 MAX 0.345248 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 78087.7 LDB: =============== DONE WITH MIGRATION ================ 78087.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47108500 -345.805 -137.525 -191.862 -137.525 -5.13046 -299.679 -191.862 -299.679 -159.588 GPRESSURE: 47108500 -281.872 -165.824 -157.742 79.5444 -24.15 -280.278 -42.965 -338.209 -182.077 PRESSAVG: 47108500 14.2906 15.6208 -34.079 15.6208 -29.1415 -56.0738 -34.079 -56.0738 -9.77598 GPRESSAVG: 47108500 15.6784 16.4388 -34.8822 14.8785 -29.3046 -57.1072 -35.8458 -56.6369 -10.5196 TIMING: 47108500 CPU: 78088.6, 0.00917781/step Wall: 78088.6, 0.00917781/step, 7.37157 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47108500 1984.0236 10561.8437 6911.8666 85.3256 -81393.4992 655.8977 0.0000 0.0000 24355.8575 -36838.6846 309.5174 -61194.5420 -36660.6439 310.9042 -170.1745 -162.6996 350217.8431 -8.2090 -8.0486 PRESSURE: 47109000 240.388 238.244 63.0045 238.244 -651.222 -142.111 63.0045 -142.111 66.4642 GPRESSURE: 47109000 126.11 177.984 70.9512 382.179 -354.678 -252.562 119.408 -215.651 -54.9979 PRESSAVG: 47109000 27.1962 -29.1763 1.3427 -29.1763 21.1628 -65.2264 1.3427 -65.2264 1.35253 GPRESSAVG: 47109000 24.9952 -28.1168 0.742613 -30.5664 21.3326 -66.2077 4.08342 -65.4958 1.13563 TIMING: 47109000 CPU: 78093.1, 0.00912338/step Wall: 78093.1, 0.00912338/step, 7.32658 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47109000 1919.3218 10565.3193 6830.2634 88.0806 -81729.5308 842.7501 0.0000 0.0000 24547.9217 -36935.8739 311.9582 -61483.7956 -36751.6715 311.0529 -114.7899 -94.5219 350620.3932 16.5705 15.8212 PRESSURE: 47109500 232.505 -343.857 80.3657 -343.857 203.076 -282.218 80.3657 -282.218 -38.0016 GPRESSURE: 47109500 219.198 -280.238 -43.3189 -99.042 215.146 -206.523 114.307 -306.55 50.6343 PRESSAVG: 47109500 -9.6676 3.88341 15.319 3.88341 19.8395 -67.9472 15.319 -67.9472 19.4688 GPRESSAVG: 47109500 -9.83285 1.66703 16.556 4.78658 18.9895 -65.4683 15.1946 -69.1832 20.7573 TIMING: 47109500 CPU: 78097.7, 0.00911454/step Wall: 78097.7, 0.00911455/step, 7.31822 hours remaining, 3932.589844 MB of memory in use. ENERGY: 47109500 1913.5517 10379.8879 6941.6542 91.9753 -81394.2450 520.0006 0.0000 0.0000 24361.0796 -37186.0956 309.5838 -61547.1752 -36997.8855 310.9921 132.5265 161.6596 349704.8260 9.8802 9.9713 LDB: ============= START OF LOAD BALANCING ============== 78102 LDB: ============== END OF LOAD BALANCING =============== 78102 LDB: =============== DONE WITH MIGRATION ================ 78102 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78102.3 LDB: Largest compute 3084 load 0.043518 is 13.3% of average load 0.326640 LDB: Average compute 0.011160 is 3.4% of average load 0.326640 LDB: TIME 78102.3 LOAD: AVG 0.32664 MAX 0.353875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.59 MB LDB: TIME 78102.3 LOAD: AVG 0.32664 MAX 0.353875 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: TIME 78102.3 LOAD: AVG 0.32664 MAX 0.343954 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.59 MB LDB: ============== END OF LOAD BALANCING =============== 78102.3 LDB: =============== DONE WITH MIGRATION ================ 78102.3 Info: useSync: 1 useProxySync: 0 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 67.8104 264.918 -381.48 264.918 356.391 24.5812 -381.48 24.5812 393.913 GPRESSURE: 47110000 175.294 65.0568 -132.627 251.547 301.997 -75.9703 -395.438 98.9625 401.529 PRESSAVG: 47110000 3.63174 76.8554 3.94635 76.8554 -64.883 -32.3322 3.94635 -32.3322 7.40525 GPRESSAVG: 47110000 2.49568 76.0364 3.40028 77.1792 -62.6095 -35.1259 3.23216 -30.6279 6.6109 TIMING: 47110000 CPU: 78102.3, 0.00916689/step Wall: 78102.3, 0.00916689/step, 7.35898 hours remaining, 3932.718750 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: 47110000 1891.3950 10420.6137 6909.6981 87.1350 -81608.4944 757.4395 0.0000 0.0000 24501.4892 -37040.7240 311.3681 -61542.2132 -36852.4817 310.3512 272.7050 292.9400 350390.6976 -17.9487 -17.8343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47110000 PRESSURE: 47110500 221.882 -37.2735 -225.889 -37.2735 -262.017 -264.805 -225.889 -264.805 -728.873 GPRESSURE: 47110500 270.3 -127.906 -156.445 80.5501 -415.722 -294.001 -4.72387 -172.326 -546.242 PRESSAVG: 47110500 110.241 39.9506 13.54 39.9506 -46.7403 -12.5058 13.54 -12.5058 -3.98042 GPRESSAVG: 47110500 109.778 42.1223 12.9382 39.9872 -49.2409 -13.0671 14.0727 -13.3247 -3.07084 TIMING: 47110500 CPU: 78106.9, 0.00916882/step Wall: 78106.9, 0.00916882/step, 7.35925 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47110500 1991.5582 10562.0671 6881.1650 81.8686 -81594.6246 676.4837 0.0000 0.0000 24370.4821 -37030.9998 309.7033 -61401.4819 -36859.8577 309.7933 -256.3356 -230.5546 349146.9887 19.8401 19.1554 PRESSURE: 47111000 -180.988 6.76527 179.174 6.76527 90.527 296.611 179.174 296.611 511.02 GPRESSURE: 47111000 58.6048 45.2348 306.055 46.2246 -8.4958 303.803 256.853 290.352 401.087 PRESSAVG: 47111000 93.4982 -7.44591 25.6826 -7.44591 -66.0481 6.07617 25.6826 6.07617 11.0531 GPRESSAVG: 47111000 93.3167 -4.29044 27.278 -8.29208 -66.1765 8.13657 26.2938 6.61143 10.2373 TIMING: 47111000 CPU: 78111.4, 0.00912003/step Wall: 78111.4, 0.00912003/step, 7.31883 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47111000 1865.1729 10384.6340 6878.9502 88.0842 -81547.0755 638.2939 0.0000 0.0000 24374.0565 -37317.8837 309.7487 -61691.9402 -37133.7227 309.6670 140.1863 150.3987 351385.8982 12.8344 12.4592 LDB: ============= START OF LOAD BALANCING ============== 78116.6 LDB: ============== END OF LOAD BALANCING =============== 78116.6 LDB: =============== DONE WITH MIGRATION ================ 78116.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78117 LDB: Largest compute 798 load 0.043215 is 13.1% of average load 0.328655 LDB: Average compute 0.011225 is 3.4% of average load 0.328655 LDB: TIME 78117 LOAD: AVG 0.328655 MAX 0.353388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78117 LOAD: AVG 0.328655 MAX 0.353388 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78117 LOAD: AVG 0.328655 MAX 0.344802 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78117 LDB: =============== DONE WITH MIGRATION ================ 78117 Info: useSync: 1 useProxySync: 0 PRESSURE: 47111500 53.4088 103.44 125.037 103.44 -38.9511 17.9472 125.037 17.9472 -185.752 GPRESSURE: 47111500 -69.8732 232.316 192.251 215.241 141.367 64.1167 199.192 -26.5796 -192.952 PRESSAVG: 47111500 8.9035 -9.16933 24.2066 -9.16933 -0.975724 -12.4081 24.2066 -12.4081 27.5636 GPRESSAVG: 47111500 9.9043 -9.02086 23.7731 -9.89447 -1.34299 -12.794 22.3447 -11.8725 26.104 TIMING: 47111500 CPU: 78116, 0.0091201/step Wall: 78116, 0.0091201/step, 7.31761 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47111500 1899.5879 10471.1662 6887.5759 91.0688 -81640.3315 720.8877 0.0000 0.0000 24183.4881 -37386.5568 307.3269 -61570.0450 -37215.4917 308.9031 -57.0981 -40.4858 350685.7310 11.8305 11.5551 PRESSURE: 47112000 -300.793 131.925 99.2248 131.925 -218.72 50.8875 99.2248 50.8875 390.723 GPRESSURE: 47112000 -190.361 88.3723 -94.7798 14.8284 -343.965 -75.0007 179.781 81.3877 482.701 PRESSAVG: 47112000 14.3459 13.5238 61.9276 13.5238 -53.8696 25.8381 61.9276 25.8381 4.27043 GPRESSAVG: 47112000 14.1221 11.1884 60.312 12.6939 -53.3992 28.5647 61.7621 24.0251 2.02039 TIMING: 47112000 CPU: 78120.6, 0.00915793/step Wall: 78120.6, 0.00915793/step, 7.34669 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47112000 1892.3146 10380.4387 6886.6352 82.9836 -81368.1779 416.8062 0.0000 0.0000 24243.1707 -37465.8288 308.0854 -61708.9996 -37281.3271 308.6620 -42.9300 -17.2083 349408.5144 -11.7511 -12.4189 PRESSURE: 47112500 14.4731 -17.0281 -380.461 -17.0281 52.4566 185.265 -380.461 185.265 -149.77 GPRESSURE: 47112500 41.4237 77.2884 -283.862 -74.5589 124.145 93.7775 -225.427 19.0596 -109.907 PRESSAVG: 47112500 91.9821 -55.2976 19.8214 -55.2976 -28.9496 12.9061 19.8214 12.9061 -6.19858 GPRESSAVG: 47112500 90.6839 -56.6972 20.7763 -54.2863 -27.7831 11.4879 19.4443 12.6933 -3.46379 TIMING: 47112500 CPU: 78125.2, 0.0091995/step Wall: 78125.2, 0.0091995/step, 7.37877 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47112500 1902.8284 10477.9953 6904.2756 86.9086 -81749.5718 663.9024 0.0000 0.0000 24417.9617 -37295.6998 310.3066 -61713.6615 -37112.0313 309.6260 -27.6133 18.5539 350061.5824 18.9447 19.8123 LDB: ============= START OF LOAD BALANCING ============== 78131.3 LDB: ============== END OF LOAD BALANCING =============== 78131.3 LDB: =============== DONE WITH MIGRATION ================ 78131.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78131.7 LDB: Largest compute 1084 load 0.044733 is 13.6% of average load 0.328902 LDB: Average compute 0.011227 is 3.4% of average load 0.328902 LDB: TIME 78131.7 LOAD: AVG 0.328902 MAX 0.357718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78131.7 LOAD: AVG 0.328902 MAX 0.357718 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78131.7 LOAD: AVG 0.328902 MAX 0.3462 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78131.7 LDB: =============== DONE WITH MIGRATION ================ 78131.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47113000 -276.843 -35.9623 -20.2625 -35.9623 -309.601 -113.713 -20.2625 -113.713 -1014.4 GPRESSURE: 47113000 -362.323 -155.141 -68.7991 -111.988 -397.459 -109.185 -176.094 -182.79 -782.888 PRESSAVG: 47113000 -3.64384 -20.8624 1.86298 -20.8624 23.0921 62.9945 1.86298 62.9945 23.9463 GPRESSAVG: 47113000 -3.44831 -21.833 2.58974 -22.7142 23.0894 62.2783 2.13927 63.3529 24.5307 TIMING: 47113000 CPU: 78129.8, 0.00927211/step Wall: 78129.8, 0.00927211/step, 7.43572 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47113000 1892.5118 10370.7911 6881.5592 95.8070 -81592.2869 660.7874 0.0000 0.0000 24366.5168 -37324.3137 309.6529 -61690.8305 -37142.2084 309.0045 -533.6146 -514.2232 350652.7571 14.4648 14.7240 PRESSURE: 47113500 138.264 -287.876 -651.693 -287.876 171.669 -411.423 -651.693 -411.423 -195.985 GPRESSURE: 47113500 56.3914 -259.948 -587.831 -372.012 213.358 -426.083 -570.129 -315.194 -172.751 PRESSAVG: 47113500 14.1896 -1.87466 -35.1863 -1.87466 -13.6443 77.5655 -35.1863 77.5655 8.67038 GPRESSAVG: 47113500 15.1133 -0.703245 -35.3181 -1.01976 -14.9844 76.851 -33.8986 77.1754 8.93023 TIMING: 47113500 CPU: 78134.4, 0.00925974/step Wall: 78134.4, 0.00925974/step, 7.42451 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47113500 1906.9729 10380.3965 6894.5731 86.3382 -81238.4281 627.0530 0.0000 0.0000 24383.8003 -36959.2940 309.8725 -61343.0943 -36775.3976 309.7392 37.9828 32.3329 351260.0547 3.0719 3.0197 PRESSURE: 47114000 -131.312 -93.1157 120.79 -93.1157 -465.781 17.24 120.79 17.24 -98.7149 GPRESSURE: 47114000 -93.4952 -62.1807 101.456 -84.9694 -408.839 31.3351 171.135 214.306 -202.069 PRESSAVG: 47114000 -23.6912 -19.97 -14.2039 -19.97 -25.767 13.6774 -14.2039 13.6774 8.32464 GPRESSAVG: 47114000 -23.4288 -21.9682 -13.7923 -20.3491 -23.3285 15.1662 -12.9136 14.5364 7.41052 TIMING: 47114000 CPU: 78139, 0.00919588/step Wall: 78139, 0.00919588/step, 7.37203 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47114000 1914.6089 10537.9369 6946.6229 85.4629 -81301.2442 468.8569 0.0000 0.0000 24309.9667 -37037.7890 308.9342 -61347.7557 -36869.2480 310.1746 -231.9359 -234.8011 351953.4337 -13.7112 -13.1156 PRESSURE: 47114500 206.787 282.185 -39.0099 282.185 229.514 -91.5418 -39.0099 -91.5418 -131.856 GPRESSURE: 47114500 209.191 339.396 -257.36 114.487 219.273 -212.873 -24.3457 59.2767 -26.1815 PRESSAVG: 47114500 -20.9652 -39.1379 -33.7258 -39.1379 -50.0127 53.1827 -33.7258 53.1827 -13.9919 GPRESSAVG: 47114500 -23.0675 -37.8726 -35.5008 -39.7302 -50.811 53.2974 -35.3435 52.2674 -13.1199 TIMING: 47114500 CPU: 78143.6, 0.00922883/step Wall: 78143.6, 0.00922883/step, 7.39717 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47114500 1926.2825 10517.1232 6920.2758 105.0467 -81298.2045 572.2903 0.0000 0.0000 24536.6184 -36720.5677 311.8145 -61257.1861 -36541.6547 311.5192 101.4814 134.0943 350254.4674 -28.3233 -28.9995 LDB: ============= START OF LOAD BALANCING ============== 78146.1 LDB: ============== END OF LOAD BALANCING =============== 78146.1 LDB: =============== DONE WITH MIGRATION ================ 78146.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78146.5 LDB: Largest compute 1404 load 0.042412 is 12.9% of average load 0.328131 LDB: Average compute 0.011247 is 3.4% of average load 0.328131 LDB: TIME 78146.5 LOAD: AVG 0.328131 MAX 0.351415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78146.5 LOAD: AVG 0.328131 MAX 0.351415 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78146.5 LOAD: AVG 0.328131 MAX 0.345247 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78146.5 LDB: =============== DONE WITH MIGRATION ================ 78146.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47115000 -380.041 -81.4545 4.73809 -81.4545 -253.743 280.784 4.73809 280.784 251.706 GPRESSURE: 47115000 -193.084 -223.008 -103.23 -66.1553 -294.29 174.101 -46.6559 297.381 209.152 PRESSAVG: 47115000 -16.5429 -81.1922 23.5825 -81.1922 -17.1356 29.9201 23.5825 29.9201 28.6024 GPRESSAVG: 47115000 -16.1495 -83.6099 24.2349 -80.5395 -17.7092 30.2319 22.2165 28.976 29.8663 TIMING: 47115000 CPU: 78148.2, 0.00919379/step Wall: 78148.2, 0.00919379/step, 7.3678 hours remaining, 3932.718750 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: 47115000 1933.4543 10544.6047 6891.3271 89.5684 -81372.7835 683.7939 0.0000 0.0000 24477.5096 -36752.5255 311.0634 -61230.0350 -36573.3645 312.3625 -127.3592 -92.7407 349338.7859 -1.6920 -1.3308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47115000 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: 47115500 -253.724 103.011 30.7693 103.011 -209.75 -170.115 30.7693 -170.115 245.042 GPRESSURE: 47115500 -137.642 216.035 60.1607 -7.57409 -250.413 -170.468 135.497 -99.27 230.304 PRESSAVG: 47115500 24.129 41.9392 -45.4077 41.9392 -38.7477 17.5802 -45.4077 17.5802 -10.3733 GPRESSAVG: 47115500 25.5618 41.2016 -46.6687 41.5283 -39.0807 17.2151 -45.4966 20.0482 -8.91589 TIMING: 47115500 CPU: 78152.8, 0.00921876/step Wall: 78152.8, 0.00921876/step, 7.38653 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47115500 1832.0910 10312.9905 6836.9513 96.5292 -81377.1229 618.1087 0.0000 0.0000 24556.3703 -37124.0821 312.0655 -61680.4524 -36934.7696 310.8807 -72.8105 -52.5834 350551.5998 -8.3306 -7.4783 PRESSURE: 47116000 240.308 123.941 -184.927 123.941 213.821 -23.3347 -184.927 -23.3347 -116.951 GPRESSURE: 47116000 237.401 113.539 -163.567 263.022 311.654 23.9949 -237.77 43.6514 -110.064 PRESSAVG: 47116000 -5.63466 16.9485 6.27798 16.9485 68.6371 -21.5819 6.27798 -21.5819 -8.58904 GPRESSAVG: 47116000 -5.37604 17.7603 5.18769 16.9639 70.9701 -20.6174 7.21043 -22.5115 -9.1358 TIMING: 47116000 CPU: 78157.5, 0.00922832/step Wall: 78157.5, 0.00922832/step, 7.39291 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47116000 1893.6382 10379.9922 6931.7202 87.4107 -81054.4590 483.4937 0.0000 0.0000 24291.7029 -36986.5009 308.7021 -61278.2039 -36807.4576 310.0629 112.3929 146.3304 350952.1874 18.1378 18.8194 LDB: ============= START OF LOAD BALANCING ============== 78160.8 LDB: ============== END OF LOAD BALANCING =============== 78160.8 LDB: =============== DONE WITH MIGRATION ================ 78160.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78161.2 LDB: Largest compute 1084 load 0.042069 is 12.8% of average load 0.328714 LDB: Average compute 0.011220 is 3.4% of average load 0.328714 LDB: TIME 78161.2 LOAD: AVG 0.328714 MAX 0.357645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78161.2 LOAD: AVG 0.328714 MAX 0.357645 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78161.2 LOAD: AVG 0.328714 MAX 0.346534 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78161.2 LDB: =============== DONE WITH MIGRATION ================ 78161.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47116500 202.755 -52.6182 -226.489 -52.6182 26.276 -181.167 -226.489 -181.167 215.628 GPRESSURE: 47116500 293.463 -199.787 -161.582 55.0771 81.6782 -365.124 -191.732 -359.032 95.9084 PRESSAVG: 47116500 7.05413 23.8283 -1.38539 23.8283 50.6889 20.3776 -1.38539 20.3776 -4.6739 GPRESSAVG: 47116500 6.29763 24.5772 -3.13886 23.5676 50.2338 22.1792 -0.894101 18.452 -6.24825 TIMING: 47116500 CPU: 78162.1, 0.00923567/step Wall: 78162.1, 0.00923567/step, 7.39752 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47116500 1971.6839 10485.1924 6952.2305 106.4505 -81418.5179 671.2471 0.0000 0.0000 24527.2052 -36704.5083 311.6949 -61231.7135 -36531.2005 310.6783 148.2199 157.0165 350511.9090 17.6897 16.7611 PRESSURE: 47117000 -156.639 -36.5216 95.2372 -36.5216 -704.092 -184.01 95.2372 -184.01 47.9844 GPRESSURE: 47117000 -96.0134 -70.8242 158.628 1.09531 -541.224 -124.895 134.201 14.0456 -112.613 PRESSAVG: 47117000 -0.363302 -6.5073 38.9373 -6.5073 60.9196 -2.8905 38.9373 -2.8905 5.51842 GPRESSAVG: 47117000 -1.68433 -5.68795 39.3076 -6.89607 60.9542 -5.33612 39.0917 0.163608 6.04242 TIMING: 47117000 CPU: 78166.7, 0.0091691/step Wall: 78166.7, 0.0091691/step, 7.34292 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47117000 1937.3540 10363.6375 6929.0481 90.0792 -81440.5091 572.3454 0.0000 0.0000 24482.6798 -37065.3651 311.1291 -61548.0449 -36890.7659 311.1701 -270.9153 -249.9500 351145.7334 22.0249 21.7707 PRESSURE: 47117500 57.549 245.714 -179.263 245.714 47.0357 -190.377 -179.263 -190.377 -240.466 GPRESSURE: 47117500 -88.606 201.919 -160.015 81.3088 159.401 -193.866 -231.73 -152.729 -126.999 PRESSAVG: 47117500 -66.4678 -11.4787 29.4019 -11.4787 29.4525 -40.7196 29.4019 -40.7196 10.7606 GPRESSAVG: 47117500 -64.5967 -12.6825 29.3964 -11.5972 30.8068 -38.3397 29.6092 -41.3846 11.3581 TIMING: 47117500 CPU: 78171.3, 0.00921678/step Wall: 78171.3, 0.00921678/step, 7.37982 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47117500 1875.7823 10401.5303 6932.9176 93.8875 -81253.1466 493.1943 0.0000 0.0000 24406.2972 -37049.5374 310.1584 -61455.8346 -36869.4989 310.1256 -45.2937 -18.7346 349943.4171 -8.7516 -7.4773 LDB: ============= START OF LOAD BALANCING ============== 78175.6 LDB: ============== END OF LOAD BALANCING =============== 78175.6 LDB: =============== DONE WITH MIGRATION ================ 78175.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78175.9 LDB: Largest compute 3083 load 0.043923 is 13.4% of average load 0.326869 LDB: Average compute 0.011214 is 3.4% of average load 0.326869 LDB: TIME 78175.9 LOAD: AVG 0.326869 MAX 0.358684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78175.9 LOAD: AVG 0.326869 MAX 0.358684 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78175.9 LOAD: AVG 0.326869 MAX 0.344142 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78175.9 LDB: =============== DONE WITH MIGRATION ================ 78175.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47118000 -82.9346 -68.8645 -64.2447 -68.8645 142.292 25.8335 -64.2447 25.8335 -22.6417 GPRESSURE: 47118000 -85.7735 -129.777 94.1983 -27.7173 177.581 14.7308 -227.424 -49.9973 -31.2307 PRESSAVG: 47118000 -30.3569 36.1643 12.5715 36.1643 8.20024 -65.5748 12.5715 -65.5748 24.454 GPRESSAVG: 47118000 -30.1712 36.0773 12.6303 35.9128 8.86431 -65.6236 13.275 -64.9597 24.0965 TIMING: 47118000 CPU: 78175.8, 0.00916864/step Wall: 78175.8, 0.00916864/step, 7.34 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47118000 1899.4908 10432.9085 6823.7015 97.4968 -81633.6961 727.0580 0.0000 0.0000 24426.1790 -37226.8615 310.4111 -61653.0405 -37050.5521 309.3207 12.2386 20.1923 349627.7119 0.7658 0.9299 PRESSURE: 47118500 58.9752 -291.842 -202.166 -291.842 43.4366 -122.079 -202.166 -122.079 281.844 GPRESSURE: 47118500 142.553 -171.376 -105.044 -181.305 94.6181 -115.56 -47.5963 -79.8519 165.106 PRESSAVG: 47118500 46.0741 6.14592 23.1882 6.14592 27.0678 -86.3506 23.1882 -86.3506 -4.44941 GPRESSAVG: 47118500 49.1104 6.32266 22.8996 6.99837 27.8596 -87.987 24.9255 -87.2347 -5.31088 TIMING: 47118500 CPU: 78180.5, 0.00920893/step Wall: 78180.5, 0.00920893/step, 7.37098 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47118500 1861.3786 10397.1690 6886.7885 90.1030 -81752.1188 841.3591 0.0000 0.0000 24256.9682 -37418.3525 308.2607 -61675.3207 -37241.4973 309.4990 128.0854 134.0926 348693.1797 22.8975 23.8864 PRESSURE: 47119000 -205.689 204.857 599.522 204.857 -143.227 369.042 599.522 369.042 -528.317 GPRESSURE: 47119000 -150.956 46.3037 682.023 -35.9363 -305.287 341.337 397.477 300.604 -372.53 PRESSAVG: 47119000 33.4427 21.4152 47.9425 21.4152 -13.5198 -53.7966 47.9425 -53.7966 4.16832 GPRESSAVG: 47119000 31.5959 20.4783 46.3898 21.881 -11.6217 -55.0924 46.128 -51.8449 5.17456 TIMING: 47119000 CPU: 78185.1, 0.00927974/step Wall: 78185.1, 0.00927974/step, 7.42637 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47119000 1922.6198 10453.1894 6830.3899 89.2475 -81418.1750 550.7175 0.0000 0.0000 24480.5964 -37091.4144 311.1026 -61572.0108 -36916.1895 309.7104 -292.4111 -276.2574 350096.1344 8.0304 8.3829 LDB: ============= START OF LOAD BALANCING ============== 78190.3 LDB: ============== END OF LOAD BALANCING =============== 78190.3 LDB: =============== DONE WITH MIGRATION ================ 78190.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78190.7 LDB: Largest compute 3083 load 0.048974 is 15.0% of average load 0.326517 LDB: Average compute 0.011190 is 3.4% of average load 0.326517 LDB: TIME 78190.7 LOAD: AVG 0.326517 MAX 0.350824 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78190.7 LOAD: AVG 0.326517 MAX 0.350824 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78190.7 LOAD: AVG 0.326517 MAX 0.344213 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78190.7 LDB: =============== DONE WITH MIGRATION ================ 78190.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47119500 394.181 -246.418 187.401 -246.418 446.767 -188.132 187.401 -188.132 -47.4369 GPRESSURE: 47119500 541.873 -352.77 250.782 -216.099 407.772 -125.971 95.3749 -225.991 -78.5374 PRESSAVG: 47119500 11.8966 34.0808 17.0586 34.0808 -16.5937 -12.5311 17.0586 -12.5311 8.90484 GPRESSAVG: 47119500 12.2674 35.6017 19.2424 34.9435 -16.5526 -12.8999 15.9461 -13.0357 8.73892 TIMING: 47119500 CPU: 78189.7, 0.00919089/step Wall: 78189.7, 0.00919089/step, 7.35399 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47119500 1854.7003 10512.1683 6943.9064 80.6172 -81543.6140 726.7699 0.0000 0.0000 24043.6945 -37381.7575 305.5504 -61425.4519 -37201.6633 309.9635 264.5036 290.3692 349537.8063 1.4026 1.4846 PRESSURE: 47120000 709.506 -103.312 364.629 -103.312 1.59058 -36.4067 364.629 -36.4067 -304.794 GPRESSURE: 47120000 517.417 36.4321 240.221 -103.09 117.146 49.5984 336.91 -130.813 -100.845 PRESSAVG: 47120000 28.5816 -16.1785 2.48054 -16.1785 -6.99323 -35.0855 2.48054 -35.0855 -0.308213 GPRESSAVG: 47120000 28.4021 -15.6188 0.948364 -17.2129 -7.55003 -34.4878 4.29625 -35.2812 -0.702202 TIMING: 47120000 CPU: 78194.3, 0.00930071/step Wall: 78194.3, 0.00930071/step, 7.44057 hours remaining, 3932.718750 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: 47120000 1873.7087 10526.5898 6922.9613 82.6877 -81188.0835 401.3429 0.0000 0.0000 24289.3585 -37091.4346 308.6723 -61380.7931 -36918.8015 309.3994 135.4342 177.9062 350161.5305 7.0934 6.7166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47120000 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: 47120500 213.456 -30.7883 72.2786 -30.7883 370.57 -126.157 72.2786 -126.157 514.953 GPRESSURE: 47120500 322.501 -119.371 159.938 -8.93196 321.894 -133.996 90.0152 -78.058 576.468 PRESSAVG: 47120500 8.4231 -3.22308 25.1847 -3.22308 -53.8484 17.8437 25.1847 17.8437 -8.64024 GPRESSAVG: 47120500 8.64376 -4.23079 27.2633 -2.12051 -54.8093 17.0217 25.9981 17.5023 -6.42358 TIMING: 47120500 CPU: 78199, 0.00929032/step Wall: 78199, 0.00929032/step, 7.43097 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47120500 1896.1292 10393.6245 6900.0359 88.3339 -81299.6719 645.1278 0.0000 0.0000 24282.4280 -37093.9927 308.5843 -61376.4207 -36909.4172 309.4291 366.3263 406.9543 350287.8560 -18.0218 -17.5297 LDB: ============= START OF LOAD BALANCING ============== 78205.1 LDB: ============== END OF LOAD BALANCING =============== 78205.1 LDB: =============== DONE WITH MIGRATION ================ 78205.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78205.5 LDB: Largest compute 3083 load 0.052651 is 16.0% of average load 0.328076 LDB: Average compute 0.011229 is 3.4% of average load 0.328076 LDB: TIME 78205.5 LOAD: AVG 0.328076 MAX 0.35056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78205.5 LOAD: AVG 0.328076 MAX 0.35056 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78205.5 LOAD: AVG 0.328076 MAX 0.343613 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78205.5 LDB: =============== DONE WITH MIGRATION ================ 78205.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47121000 -73.7559 -155.307 -198.509 -155.307 61.4938 46.2335 -198.509 46.2335 291.329 GPRESSURE: 47121000 66.3449 -152.052 -203.074 -119.87 -7.72398 156.585 -263.808 -7.46683 218.608 PRESSAVG: 47121000 28.0131 -22.2053 -3.14783 -22.2053 -55.2538 -2.085 -3.14783 -2.085 3.53345 GPRESSAVG: 47121000 26.183 -21.0162 -4.05486 -21.4743 -57.4018 -2.46833 -1.37424 -0.0297054 3.65398 TIMING: 47121000 CPU: 78203.6, 0.00923598/step Wall: 78203.6, 0.00923598/step, 7.38622 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47121000 1942.6807 10347.6184 6892.9698 94.4047 -81448.2796 594.7214 0.0000 0.0000 24389.0231 -37186.8615 309.9389 -61575.8846 -37004.3380 310.0808 93.0222 92.4097 350768.0471 -7.9024 -9.1883 PRESSURE: 47121500 227.114 29.2127 -348.547 29.2127 105.877 229.367 -348.547 229.367 103.999 GPRESSURE: 47121500 215.174 -55.8703 -431.508 -58.8817 241.774 155.758 -80.8728 113.398 62.2379 PRESSAVG: 47121500 -9.02877 -23.531 11.3297 -23.531 -79.6376 64.8014 11.3297 64.8014 19.4469 GPRESSAVG: 47121500 -10.1486 -24.7376 9.37909 -25.4168 -80.2677 64.5804 10.3876 66.8259 20.8222 TIMING: 47121500 CPU: 78208.2, 0.00919937/step Wall: 78208.2, 0.00919937/step, 7.35566 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47121500 1928.0817 10364.7727 6899.8989 89.5254 -81528.8046 843.3677 0.0000 0.0000 24395.9982 -37007.1600 310.0275 -61403.1582 -36835.3590 309.6624 145.6636 173.0620 351802.5229 -23.0732 -23.1981 PRESSURE: 47122000 395.673 31.446 65.0906 31.446 680.249 340.902 65.0906 340.902 254.226 GPRESSURE: 47122000 429.204 -66.6643 37.6656 7.32755 691.844 411.224 -145.869 208.582 217.769 PRESSAVG: 47122000 -6.64787 -3.63743 -29.9199 -3.63743 -52.5407 55.5356 -29.9199 55.5356 3.34715 GPRESSAVG: 47122000 -6.86239 -3.99613 -30.2322 -4.365 -52.5255 54.8806 -30.6756 56.4308 3.63759 TIMING: 47122000 CPU: 78212.8, 0.00922239/step Wall: 78212.8, 0.00922239/step, 7.37279 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47122000 1907.2133 10430.7235 6922.9440 96.3192 -81179.1863 596.6143 0.0000 0.0000 24517.5766 -36707.7954 311.5726 -61225.3721 -36525.5628 310.4790 443.3827 446.2723 351607.2866 -18.6138 -18.5834 PRESSURE: 47122500 689.099 162.378 293.25 162.378 204.995 -109.761 293.25 -109.761 747.884 GPRESSURE: 47122500 610.674 242.526 227.667 101.692 328.528 -161.679 484.423 -40.5896 772.971 PRESSAVG: 47122500 28.5658 22.874 -59.6419 22.874 -44.2367 10.8407 -59.6419 10.8407 1.63149 GPRESSAVG: 47122500 28.7995 24.2239 -59.2577 20.9373 -44.1022 13.1281 -61.1728 9.52171 1.99817 TIMING: 47122500 CPU: 78217.4, 0.00919194/step Wall: 78217.4, 0.00919194/step, 7.34717 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47122500 1872.0449 10565.7281 6933.5790 77.5215 -81351.2609 742.0260 0.0000 0.0000 24443.9510 -36716.4105 310.6369 -61160.3615 -36538.9924 312.1014 547.3258 570.7242 350417.4207 -4.6798 -4.4348 LDB: ============= START OF LOAD BALANCING ============== 78219.9 LDB: ============== END OF LOAD BALANCING =============== 78219.9 LDB: =============== DONE WITH MIGRATION ================ 78219.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78220.2 LDB: Largest compute 1084 load 0.047268 is 14.4% of average load 0.327794 LDB: Average compute 0.011218 is 3.4% of average load 0.327794 LDB: TIME 78220.2 LOAD: AVG 0.327794 MAX 0.355382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78220.2 LOAD: AVG 0.327794 MAX 0.355382 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78220.3 LOAD: AVG 0.327794 MAX 0.34506 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78220.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78220.3 PRESSURE: 47123000 90.6787 -37.2329 274.238 -37.2329 -413.571 -33.3587 274.238 -33.3587 426.842 GPRESSURE: 47123000 170.259 -121.657 48.1683 -35.1682 -435.935 -146.39 157.545 138.347 437.655 PRESSAVG: 47123000 88.567 13.3301 2.4363 13.3301 -92.1708 68.2859 2.4363 68.2859 0.000727549 GPRESSAVG: 47123000 88.894 11.4557 2.56294 14.1346 -94.0005 68.8592 2.50863 72.2494 -1.75627 TIMING: 47123000 CPU: 78222, 0.00922212/step Wall: 78222, 0.00922212/step, 7.37001 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47123000 1910.3675 10546.8687 6965.1360 92.7899 -81429.4442 670.0912 0.0000 0.0000 24446.8491 -36797.3419 310.6737 -61244.1910 -36622.6805 312.4760 34.6500 57.3264 351506.1374 -1.2010 -2.2876 PRESSURE: 47123500 336.206 -313.542 -17.6957 -313.542 334.479 -331.833 -17.6957 -331.833 141.64 GPRESSURE: 47123500 151.599 -222.842 56.9726 -467.25 400.726 -191.527 182.995 -327.119 292.135 PRESSAVG: 47123500 69.6192 -31.0309 -59.5961 -31.0309 -34.576 25.9864 -59.5961 25.9864 12.4116 GPRESSAVG: 47123500 68.2682 -31.5707 -60.613 -31.2126 -35.4558 24.9372 -60.0623 24.5601 12.6843 TIMING: 47123500 CPU: 78226.6, 0.00921753/step Wall: 78226.6, 0.00921753/step, 7.36506 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47123500 1947.9342 10406.7989 6867.6886 95.0467 -81423.1563 755.1017 0.0000 0.0000 24376.6896 -36973.8966 309.7821 -61350.5862 -36796.8653 311.0904 270.7751 281.4867 349715.7625 15.8182 15.1655 PRESSURE: 47124000 -411.743 211.817 295.138 211.817 140.339 -157.64 295.138 -157.64 -11.7442 GPRESSURE: 47124000 -322.951 123.439 283.176 87.0632 -30.758 -188.621 332.341 -16.5865 196.196 PRESSAVG: 47124000 16.9504 -52.4616 15.3896 -52.4616 -18.6113 1.85463 15.3896 1.85463 -36.5931 GPRESSAVG: 47124000 19.1234 -53.2512 15.5129 -51.4564 -19.3469 1.46907 17.0184 2.52415 -36.6808 TIMING: 47124000 CPU: 78231.3, 0.00930519/step Wall: 78231.3, 0.00930519/step, 7.43381 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47124000 1880.2962 10379.1430 6877.4157 88.3732 -81274.0721 640.3799 0.0000 0.0000 24457.4752 -36950.9887 310.8088 -61408.4640 -36769.9307 310.1315 -94.3829 -52.5043 351607.1910 -12.7513 -12.3015 LDB: ============= START OF LOAD BALANCING ============== 78234.7 LDB: ============== END OF LOAD BALANCING =============== 78234.7 LDB: =============== DONE WITH MIGRATION ================ 78234.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78235 LDB: Largest compute 3083 load 0.047076 is 14.3% of average load 0.328319 LDB: Average compute 0.011193 is 3.4% of average load 0.328319 LDB: TIME 78235 LOAD: AVG 0.328319 MAX 0.353181 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78235 LOAD: AVG 0.328319 MAX 0.353181 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78235 LOAD: AVG 0.328319 MAX 0.346005 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78235 LDB: =============== DONE WITH MIGRATION ================ 78235 Info: useSync: 1 useProxySync: 0 PRESSURE: 47124500 86.9054 -242.847 -36.6456 -242.847 -40.7306 66.2093 -36.6456 66.2093 -332.868 GPRESSURE: 47124500 59.2439 -225.585 -69.5417 -50.635 -165.649 -8.84589 -69.8025 98.4158 -122.62 PRESSAVG: 47124500 -42.6337 -50.326 -16.262 -50.326 -50.8527 -10.0326 -16.262 -10.0326 -21.4447 GPRESSAVG: 47124500 -42.466 -49.7753 -17.7578 -51.1454 -49.0494 -9.47203 -15.0401 -9.03143 -20.616 TIMING: 47124500 CPU: 78235.9, 0.00920532/step Wall: 78235.9, 0.00920532/step, 7.35275 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47124500 1860.8285 10447.7740 6926.5568 94.0277 -81428.9890 672.7345 0.0000 0.0000 24478.2335 -36948.8340 311.0726 -61427.0676 -36771.3581 309.8020 -95.5643 -76.3417 351015.6043 -38.3104 -37.3771 PRESSURE: 47125000 153.455 292.176 -207.582 292.176 35.3355 378.508 -207.582 378.508 280.897 GPRESSURE: 47125000 267.713 368.144 -262.855 121.408 61.3143 393.11 -65.3038 393.003 211.467 PRESSAVG: 47125000 -14.3487 -22.5021 13.3365 -22.5021 -6.12584 18.4697 13.3365 18.4697 -7.3192 GPRESSAVG: 47125000 -13.7715 -23.2181 12.6286 -22.0777 -6.54922 19.4789 12.0746 18.4542 -5.35556 TIMING: 47125000 CPU: 78240.5, 0.00928657/step Wall: 78240.5, 0.00928657/step, 7.41636 hours remaining, 3932.718750 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: 47125000 1824.6896 10487.1764 6934.2427 100.0943 -81244.1880 416.2697 0.0000 0.0000 24562.4686 -36919.2467 312.1430 -61481.7153 -36737.1844 310.3134 156.5623 180.1647 350476.2978 -9.2646 -8.5587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47125000 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: 47125500 507.706 20.6607 95.6451 20.6607 151.766 104.141 95.6451 104.141 171.437 GPRESSURE: 47125500 594.749 -172.742 165.373 148.315 195.171 144.1 139.787 -17.4242 142.108 PRESSAVG: 47125500 50.1221 -19.4891 5.58035 -19.4891 28.0922 -9.26614 5.58035 -9.26614 6.42591 GPRESSAVG: 47125500 48.2742 -19.6056 6.82691 -21.5036 28.1425 -10.2696 5.37722 -9.98133 6.74888 TIMING: 47125500 CPU: 78245.2, 0.00927968/step Wall: 78245.2, 0.00927968/step, 7.40957 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47125500 1897.8958 10493.9879 6905.9483 80.8972 -81310.9090 587.6215 0.0000 0.0000 24447.5300 -36897.0283 310.6824 -61344.5583 -36722.6698 310.5477 276.9698 310.6758 349735.0373 28.2134 27.7218 LDB: ============= START OF LOAD BALANCING ============== 78249.5 LDB: ============== END OF LOAD BALANCING =============== 78249.5 LDB: =============== DONE WITH MIGRATION ================ 78249.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78249.8 LDB: Largest compute 3083 load 0.044252 is 13.4% of average load 0.329239 LDB: Average compute 0.011243 is 3.4% of average load 0.329239 LDB: TIME 78249.8 LOAD: AVG 0.329239 MAX 0.348825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78249.8 LOAD: AVG 0.329239 MAX 0.348825 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78249.8 LOAD: AVG 0.329239 MAX 0.346905 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78249.9 LDB: =============== DONE WITH MIGRATION ================ 78249.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47126000 -105.071 -237.115 56.7815 -237.115 325.453 -320.763 56.7815 -320.763 520.696 GPRESSURE: 47126000 -132.451 -362.38 -47.9145 -264.142 431.29 -253.678 55.3479 -236.999 575.172 PRESSAVG: 47126000 -11.9937 -63.8684 3.49872 -63.8684 53.36 -15.5588 3.49872 -15.5588 -12.6051 GPRESSAVG: 47126000 -11.0724 -63.4748 1.27739 -62.1482 53.7552 -16.3386 4.34824 -14.8325 -14.586 TIMING: 47126000 CPU: 78249.8, 0.00928571/step Wall: 78249.8, 0.00928571/step, 7.41309 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47126000 1999.8942 10400.3587 6919.1714 94.1306 -81509.1530 695.3653 0.0000 0.0000 24368.0709 -37032.1617 309.6726 -61400.2326 -36857.0502 311.5556 247.0262 291.3367 350224.0828 9.5871 9.3656 PRESSURE: 47126500 -197.609 114.813 171.971 114.813 -73.3749 102.54 171.971 102.54 41.2797 GPRESSURE: 47126500 -261.358 -13.3746 232.989 142.196 -58.9875 192.52 -104.206 150.165 124.114 PRESSAVG: 47126500 -10.3607 -40.2339 22.9163 -40.2339 24.3745 -22.6791 22.9163 -22.6791 -18.2924 GPRESSAVG: 47126500 -9.0706 -38.2992 22.8838 -40.1449 25.5223 -24.4653 21.0281 -25.3725 -18.1406 TIMING: 47126500 CPU: 78254.4, 0.00922793/step Wall: 78254.4, 0.00922793/step, 7.36568 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47126500 1870.5219 10368.3885 6873.9726 92.3568 -81213.5748 509.5213 0.0000 0.0000 24127.1034 -37371.7103 306.6104 -61498.8137 -37199.8826 309.6587 -76.5679 -65.4107 350622.9112 -1.4262 -0.5630 PRESSURE: 47127000 9.99583 468.924 145.693 468.924 30.7241 -136.487 145.693 -136.487 142.032 GPRESSURE: 47127000 166.031 582.331 -61.4765 393.036 8.44708 77.5112 92.9593 -182.686 94.6937 PRESSAVG: 47127000 -27.632 -88.0542 54.1658 -88.0542 0.218206 -30.1167 54.1658 -30.1167 -30.2642 GPRESSAVG: 47127000 -27.2464 -85.9208 54.175 -87.8781 0.339671 -28.2144 54.6421 -30.2656 -29.6517 TIMING: 47127000 CPU: 78259, 0.00915262/step Wall: 78259, 0.00915262/step, 7.3043 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47127000 1848.3957 10580.4611 6886.6109 77.6863 -81187.2773 492.0684 0.0000 0.0000 24190.7188 -37111.3361 307.4188 -61302.0548 -36946.6580 309.2619 60.9173 89.7240 351124.4400 -19.2260 -18.8528 LDB: ============= START OF LOAD BALANCING ============== 78264.2 LDB: ============== END OF LOAD BALANCING =============== 78264.2 LDB: =============== DONE WITH MIGRATION ================ 78264.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78264.6 LDB: Largest compute 3083 load 0.046018 is 14.1% of average load 0.326983 LDB: Average compute 0.011202 is 3.4% of average load 0.326983 LDB: TIME 78264.6 LOAD: AVG 0.326983 MAX 0.351444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78264.6 LOAD: AVG 0.326983 MAX 0.351444 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78264.6 LOAD: AVG 0.326983 MAX 0.344284 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78264.6 LDB: =============== DONE WITH MIGRATION ================ 78264.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47127500 -30.3686 -71.5846 -119.594 -71.5846 -610.071 286.831 -119.594 286.831 -510.384 GPRESSURE: 47127500 -96.0176 5.08842 -165.706 -32.1416 -661.081 251.961 -91.4084 286.04 -372.065 PRESSAVG: 47127500 -56.2873 -48.9587 -64.1343 -48.9587 -5.21279 -14.9191 -64.1343 -14.9191 -10.3471 GPRESSAVG: 47127500 -57.7922 -50.3454 -63.8382 -46.584 -4.57871 -15.664 -64.2187 -15.0697 -9.22726 TIMING: 47127500 CPU: 78263.6, 0.00919665/step Wall: 78263.6, 0.00919665/step, 7.33816 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47127500 1913.2879 10403.1051 6856.3995 94.2789 -81299.1998 589.0314 0.0000 0.0000 24317.0832 -37126.0138 309.0247 -61443.0970 -36954.3340 309.7043 -383.6079 -376.3878 350128.0699 -23.9491 -23.8661 PRESSURE: 47128000 23.0788 -365.694 -9.68239 -365.694 705.598 106.507 -9.68239 106.507 227.914 GPRESSURE: 47128000 27.3187 -158.075 -114.664 -342.752 769.348 15.9162 166.123 203.09 121.953 PRESSAVG: 47128000 3.3031 -23.2066 48.0182 -23.2066 32.0057 -6.97013 48.0182 -6.97013 -1.9486 GPRESSAVG: 47128000 1.30139 -22.5217 47.921 -22.2768 33.0268 -6.93114 47.0913 -6.26579 -3.30957 TIMING: 47128000 CPU: 78268.2, 0.0092104/step Wall: 78268.2, 0.0092104/step, 7.34786 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47128000 1909.4159 10376.5592 6863.6655 85.0957 -81440.6795 720.3350 0.0000 0.0000 24351.5666 -37134.0417 309.4629 -61485.6082 -36956.4859 309.2724 318.8634 306.2067 350473.9788 11.1201 10.3395 PRESSURE: 47128500 -454.224 143.682 -48.6559 143.682 242.383 183.813 -48.6559 183.813 279.872 GPRESSURE: 47128500 -502.221 95.6136 -23.2955 93.2558 196.145 80.5589 117.874 188.714 384.296 PRESSAVG: 47128500 61.7691 -67.5528 -21.1086 -67.5528 -11.9578 -12.6517 -21.1086 -12.6517 -6.16335 GPRESSAVG: 47128500 61.6218 -66.6976 -17.8669 -66.7335 -11.7229 -12.7441 -21.0218 -12.3883 -7.10351 TIMING: 47128500 CPU: 78272.8, 0.00913729/step Wall: 78272.8, 0.00913729/step, 7.28826 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47128500 1860.8676 10383.4428 6871.9869 85.1745 -81742.8203 763.6172 0.0000 0.0000 24406.7867 -37370.9447 310.1646 -61777.7313 -37183.6711 309.5443 22.6770 26.0734 350430.3862 14.5493 14.2651 LDB: ============= START OF LOAD BALANCING ============== 78278.9 LDB: ============== END OF LOAD BALANCING =============== 78278.9 LDB: =============== DONE WITH MIGRATION ================ 78278.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78279.3 LDB: Largest compute 798 load 0.042365 is 12.9% of average load 0.328905 LDB: Average compute 0.011238 is 3.4% of average load 0.328905 LDB: TIME 78279.3 LOAD: AVG 0.328905 MAX 0.356861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78279.3 LOAD: AVG 0.328905 MAX 0.356861 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78279.3 LOAD: AVG 0.328905 MAX 0.346794 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78279.3 LDB: =============== DONE WITH MIGRATION ================ 78279.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47129000 -303.841 130.819 479.908 130.819 -242.081 439.144 479.908 439.144 -340.73 GPRESSURE: 47129000 -307.175 -84.2113 680.11 59.2786 -134.912 574.269 347.703 254.904 -395.588 PRESSAVG: 47129000 20.7248 27.0844 43.9233 27.0844 -36.3029 43.8259 43.9233 43.8259 30.3332 GPRESSAVG: 47129000 21.9687 26.4486 44.4706 27.1752 -36.7103 43.5145 42.4491 42.6022 29.5514 TIMING: 47129000 CPU: 78277.4, 0.00924054/step Wall: 78277.4, 0.00924054/step, 7.36933 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47129000 1922.0183 10531.9849 6977.3480 86.4927 -81691.7986 681.4437 0.0000 0.0000 24380.7665 -37111.7445 309.8340 -61492.5110 -36933.5238 309.1479 -295.5506 -279.2249 349092.7725 4.9184 4.9366 PRESSURE: 47129500 588.649 -156.299 -105.494 -156.299 -2.13684 0.373612 -105.494 0.373612 -317.109 GPRESSURE: 47129500 694.907 -267.391 -108.042 4.40357 -37.6275 48.81 -95.3786 -311.828 -325.908 PRESSAVG: 47129500 34.4942 22.4827 -44.9377 22.4827 21.08 20.2413 -44.9377 20.2413 -8.16221 GPRESSAVG: 47129500 35.7758 22.4208 -47.0654 22.6146 20.7017 18.2993 -46.4641 22.0998 -9.21391 TIMING: 47129500 CPU: 78282, 0.00920075/step Wall: 78282, 0.00920075/step, 7.33632 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47129500 1915.5247 10415.7326 6889.4495 98.3582 -81403.0478 583.2865 0.0000 0.0000 24435.9222 -37064.7741 310.5349 -61500.6963 -36892.3310 309.8551 89.8011 110.4569 349674.8354 15.8040 15.7545 PRESSURE: 47130000 244.961 349.205 217.973 349.205 182.209 -95.5039 217.973 -95.5039 -66.8147 GPRESSURE: 47130000 257.57 347.685 111.316 317.393 187.083 9.44438 63.294 -107.851 -54.9911 PRESSAVG: 47130000 26.6747 -30.9934 82.3557 -30.9934 -11.9019 -9.38385 82.3557 -9.38384 3.61485 GPRESSAVG: 47130000 29.8768 -30.6889 82.3175 -30.9929 -11.5696 -7.06738 83.36 -10.3334 3.31851 TIMING: 47130000 CPU: 78286.6, 0.0092039/step Wall: 78286.6, 0.0092039/step, 7.33755 hours remaining, 3932.718750 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: 47130000 1904.1709 10558.3665 6842.0107 95.7191 -81814.0158 854.0479 0.0000 0.0000 24212.0232 -37347.6774 307.6895 -61559.7006 -37170.9290 309.8604 120.1185 129.8873 350517.4788 6.1292 7.2086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47130000 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: 47130500 203.334 -194.789 38.3815 -194.789 254.672 253.721 38.3815 253.721 -142.038 GPRESSURE: 47130500 132.013 -118.404 15.1113 -232.067 447.669 179.811 72.5229 212.524 -218.441 PRESSAVG: 47130500 -5.91506 -27.5356 14.9135 -27.5356 13.2087 31.7279 14.9135 31.7279 -23.2784 GPRESSAVG: 47130500 -7.47648 -25.9208 15.4489 -28.8 12.8184 29.0659 17.1002 35.304 -22.8553 TIMING: 47130500 CPU: 78291.2, 0.00928436/step Wall: 78291.2, 0.00928436/step, 7.40041 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47130500 1910.0754 10467.2538 6892.4390 92.8338 -81591.1484 732.7158 0.0000 0.0000 24295.0005 -37200.8301 308.7440 -61495.8306 -37012.1198 309.7524 105.3223 120.4136 350942.2478 -5.3282 -5.8378 LDB: ============= START OF LOAD BALANCING ============== 78293.7 LDB: ============== END OF LOAD BALANCING =============== 78293.7 LDB: =============== DONE WITH MIGRATION ================ 78293.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78294.1 LDB: Largest compute 458 load 0.044491 is 13.6% of average load 0.327753 LDB: Average compute 0.011202 is 3.4% of average load 0.327753 LDB: TIME 78294.1 LOAD: AVG 0.327753 MAX 0.356456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78294.1 LOAD: AVG 0.327753 MAX 0.356456 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78294.1 LOAD: AVG 0.327753 MAX 0.344124 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78294.1 LDB: =============== DONE WITH MIGRATION ================ 78294.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47131000 216.8 -113.72 -87.473 -113.72 961.256 78.6674 -87.473 78.6674 126.678 GPRESSURE: 47131000 80.6868 -195.641 -13.0585 -201.12 1091.87 37.3063 -221.305 276.178 188.969 PRESSAVG: 47131000 -12.3158 4.50504 1.32763 4.50504 -11.2421 17.116 1.32763 17.116 -10.0662 GPRESSAVG: 47131000 -12.2046 3.49174 2.59796 5.15756 -11.8501 17.6421 0.127817 17.9547 -8.48062 TIMING: 47131000 CPU: 78295.9, 0.00924054/step Wall: 78295.9, 0.00924054/step, 7.3642 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47131000 1882.4383 10347.6306 6870.7864 93.3972 -81613.5482 901.5594 0.0000 0.0000 24240.0010 -37277.7354 308.0451 -61517.7363 -37090.7455 309.4899 434.9114 453.8407 350178.2639 -11.2080 -10.8451 PRESSURE: 47131500 42.3548 5.49749 110.658 5.49749 224.033 -52.9507 110.658 -52.9507 4.27072 GPRESSURE: 47131500 168.23 115.803 126.998 -132.057 138.836 -207.882 -2.96641 -23.0193 127.403 PRESSAVG: 47131500 -13.351 43.2476 34.758 43.2476 59.0727 18.5338 34.758 18.5338 7.23568 GPRESSAVG: 47131500 -12.1765 42.9774 32.365 43.1836 59.7713 17.0788 34.9976 19.3732 7.8709 TIMING: 47131500 CPU: 78300.5, 0.00925334/step Wall: 78300.5, 0.00925334/step, 7.37311 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47131500 1954.1299 10372.4127 6861.7732 98.5316 -81628.5375 598.3876 0.0000 0.0000 24239.8118 -37503.4906 308.0427 -61743.3024 -37327.5991 309.1520 90.2195 144.8231 348689.7202 17.6524 18.4886 PRESSURE: 47132000 222.614 -367.08 427.84 -367.08 -75.4329 126.132 427.84 126.132 -8.53268 GPRESSURE: 47132000 173.814 -287.942 264.682 -449.09 0.395319 23.1848 420.258 -2.74722 91.8911 PRESSAVG: 47132000 -2.61713 -5.8434 19.0502 -5.8434 16.574 22.5348 19.0502 22.5348 -24.3816 GPRESSAVG: 47132000 -1.09772 -5.02093 19.888 -8.16782 14.1069 25.0057 17.1602 22.1711 -23.5408 TIMING: 47132000 CPU: 78305.1, 0.00929783/step Wall: 78305.1, 0.00929783/step, 7.40727 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47132000 1923.1895 10331.0410 6862.2033 98.6906 -81376.6225 678.0447 0.0000 0.0000 24211.3858 -37272.0677 307.6814 -61483.4535 -37092.8591 308.3269 46.2162 88.7000 350526.9536 -3.4749 -3.5105 LDB: ============= START OF LOAD BALANCING ============== 78308.5 LDB: ============== END OF LOAD BALANCING =============== 78308.5 LDB: =============== DONE WITH MIGRATION ================ 78308.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78308.9 LDB: Largest compute 458 load 0.042900 is 13.1% of average load 0.328577 LDB: Average compute 0.011190 is 3.4% of average load 0.328577 LDB: TIME 78308.9 LOAD: AVG 0.328577 MAX 0.352754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78308.9 LOAD: AVG 0.328577 MAX 0.352754 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78308.9 LOAD: AVG 0.328577 MAX 0.345979 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78308.9 LDB: =============== DONE WITH MIGRATION ================ 78308.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47132500 -246.394 71.9031 239.7 71.9031 -520.985 203.14 239.7 203.14 236.06 GPRESSURE: 47132500 -287.18 -61.9888 229.351 68.8724 -430.574 56.5325 106.957 -80.6852 316.238 PRESSAVG: 47132500 17.6469 -15.3918 -50.2561 -15.3918 -41.0529 -84.4632 -50.2561 -84.4632 -8.11207 GPRESSAVG: 47132500 17.7465 -16.0402 -49.7715 -14.608 -39.8992 -85.8579 -48.5298 -84.1037 -8.30763 TIMING: 47132500 CPU: 78309.8, 0.00929185/step Wall: 78309.8, 0.00929185/step, 7.40121 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47132500 1845.5068 10412.5272 6885.8179 86.4556 -81704.1171 727.5191 0.0000 0.0000 24610.9883 -37135.3022 312.7596 -61746.2905 -36952.1771 309.5198 -177.1063 -133.8386 349511.1847 -10.5060 -10.1534 PRESSURE: 47133000 -14.5585 -52.4771 86.8285 -52.4771 213.187 155.002 86.8285 155.002 844.416 GPRESSURE: 47133000 55.4206 -223.09 17.8826 -63.6279 439.909 255.497 -6.02887 196.509 677.076 PRESSAVG: 47133000 60.4868 18.3951 -24.7348 18.3951 -25.2265 49.7102 -24.7348 49.7102 -5.73336 GPRESSAVG: 47133000 60.4036 19.0544 -23.4092 20.0155 -23.4488 52.0181 -25.8444 49.1218 -4.37104 TIMING: 47133000 CPU: 78314.4, 0.0092381/step Wall: 78314.4, 0.0092381/step, 7.35712 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47133000 1863.2127 10518.3118 6876.6994 101.5818 -81452.7010 529.7332 0.0000 0.0000 24548.7185 -37014.4437 311.9683 -61563.1621 -36835.5705 310.9003 347.6816 390.8020 348185.4536 9.8423 10.8613 PRESSURE: 47133500 148.529 -14.5206 -204.49 -14.5206 112.863 326.607 -204.49 326.607 294.59 GPRESSURE: 47133500 304.267 -4.72531 -360.286 100.18 109.132 377.334 -60.4758 210.063 257.823 PRESSAVG: 47133500 10.2113 -27.4289 8.09362 -27.4289 0.958807 31.2042 8.09362 31.2042 9.49679 GPRESSAVG: 47133500 11.265 -26.3369 6.59122 -28.1921 -0.0421993 30.5612 8.40173 31.7586 7.63244 TIMING: 47133500 CPU: 78319, 0.00930261/step Wall: 78319, 0.00930261/step, 7.4072 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47133500 1862.1562 10363.9837 6865.7706 73.6791 -81496.5325 830.6756 0.0000 0.0000 24263.4208 -37236.8464 308.3427 -61500.2672 -37055.6162 309.8832 185.3274 223.7408 350082.8178 6.8890 6.2851 LDB: ============= START OF LOAD BALANCING ============== 78323.4 LDB: ============== END OF LOAD BALANCING =============== 78323.4 LDB: =============== DONE WITH MIGRATION ================ 78323.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78323.7 LDB: Largest compute 458 load 0.042668 is 13.0% of average load 0.329239 LDB: Average compute 0.011249 is 3.4% of average load 0.329239 LDB: TIME 78323.7 LOAD: AVG 0.329239 MAX 0.35247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78323.7 LOAD: AVG 0.329239 MAX 0.35247 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78323.7 LOAD: AVG 0.329239 MAX 0.347139 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78323.8 LDB: =============== DONE WITH MIGRATION ================ 78323.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47134000 -485.214 -101.833 -46.9824 -101.833 -457.774 -253.085 -46.9824 -253.085 -183.137 GPRESSURE: 47134000 -504.248 -130.507 -52.9622 -77.7585 -385.124 -364.649 -0.42173 -268.044 -129.605 PRESSAVG: 47134000 58.0494 -43.0503 -29.7006 -43.0503 -41.4782 -17.5583 -29.7006 -17.5583 -16.1547 GPRESSAVG: 47134000 59.453 -42.6374 -29.2049 -42.11 -43.4464 -17.3626 -27.1885 -16.5349 -16.4201 TIMING: 47134000 CPU: 78323.7, 0.00928909/step Wall: 78323.7, 0.00928908/step, 7.39514 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47134000 1938.0562 10410.0379 6891.3965 94.6365 -81366.3963 514.8258 0.0000 0.0000 24279.8649 -37237.5785 308.5517 -61517.4434 -37069.4851 308.9822 -375.3749 -339.6590 350760.1207 0.1388 -0.1378 PRESSURE: 47134500 -419.452 -58.8059 -44.5908 -58.8059 -300.793 -159.524 -44.5908 -159.524 -761.198 GPRESSURE: 47134500 -470.596 -80.7798 -209.941 -108.706 -283.216 40.4815 123.422 -7.94762 -674.981 PRESSAVG: 47134500 -17.6357 -16.2843 -53.1829 -16.2843 -48.0178 -3.29613 -53.1829 -3.29613 -30.3175 GPRESSAVG: 47134500 -18.2862 -16.5848 -52.8985 -17.0775 -47.6623 -1.73061 -52.7212 -5.36369 -29.9364 TIMING: 47134500 CPU: 78328.4, 0.00933136/step Wall: 78328.4, 0.00933137/step, 7.42751 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47134500 1951.8655 10426.3794 6919.4919 76.1056 -81322.7483 428.0279 0.0000 0.0000 24270.1340 -37250.7440 308.4280 -61520.8780 -37075.6366 309.1446 -493.8144 -476.2642 349807.2627 -31.9903 -31.9616 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 -549.416 23.5296 -34.4641 23.5296 322.119 25.159 -34.4641 25.159 319.092 GPRESSURE: 47135000 -543.21 146.497 -174.974 284.666 237.301 11.9833 93.4156 -82.3039 391.63 PRESSAVG: 47135000 -48.7072 -6.16798 31.3272 -6.16798 31.1884 -24.9709 31.3272 -24.9709 11.9025 GPRESSAVG: 47135000 -48.4015 -4.87022 31.7493 -6.57064 31.9951 -26.3966 30.3164 -25.7139 11.6459 TIMING: 47135000 CPU: 78333, 0.0092576/step Wall: 78333, 0.0092576/step, 7.36751 hours remaining, 3932.718750 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: 47135000 1884.3007 10534.1594 6959.8337 91.4564 -81405.1037 516.9359 0.0000 0.0000 24457.7205 -36960.6970 310.8119 -61418.4175 -36786.8657 309.6252 30.5982 28.5737 348252.7898 -1.8721 -1.5868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47135000 LDB: ============= START OF LOAD BALANCING ============== 78338.3 LDB: ============== END OF LOAD BALANCING =============== 78338.3 LDB: =============== DONE WITH MIGRATION ================ 78338.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78338.7 LDB: Largest compute 3083 load 0.042717 is 13.0% of average load 0.328268 LDB: Average compute 0.011222 is 3.4% of average load 0.328268 LDB: TIME 78338.7 LOAD: AVG 0.328268 MAX 0.35175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78338.7 LOAD: AVG 0.328268 MAX 0.35175 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78338.7 LOAD: AVG 0.328268 MAX 0.346037 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78338.7 LDB: =============== DONE WITH MIGRATION ================ 78338.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47135500 -409.919 146.389 177.878 146.389 -266.938 165.734 177.878 165.734 55.3819 GPRESSURE: 47135500 -504.088 186.238 269.261 -11.0122 -116.007 216.946 -95.0723 172.667 3.21799 PRESSAVG: 47135500 -19.7894 14.5658 36.0425 14.5658 -1.14714 -9.91794 36.0425 -9.91794 -9.73064 GPRESSAVG: 47135500 -20.4209 13.5696 35.6898 13.1148 -1.54784 -8.49362 33.5846 -10.0111 -10.3665 TIMING: 47135500 CPU: 78337.7, 0.00940098/step Wall: 78337.7, 0.00940098/step, 7.4803 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47135500 1898.5001 10405.8728 6930.3516 90.4890 -81501.3030 588.5548 0.0000 0.0000 24378.0241 -37209.5106 309.7991 -61587.5347 -37023.2937 309.7934 -207.1585 -205.6256 349995.3774 -10.2224 -10.7784 PRESSURE: 47136000 79.6263 0.684911 -73.8251 0.684911 286.281 10.2059 -73.8251 10.2059 -107.475 GPRESSURE: 47136000 95.7092 -112.034 -140.251 -66.2381 302.759 28.4925 -126.804 4.45678 -78.4827 PRESSAVG: 47136000 -9.87148 36.4627 16.6692 36.4627 -31.6647 -59.4547 16.6692 -59.4547 2.46332 GPRESSAVG: 47136000 -10.7841 39.3006 16.754 37.9852 -32.803 -60.0333 18.7501 -58.1049 2.61316 TIMING: 47136000 CPU: 78342.3, 0.00926909/step Wall: 78342.3, 0.00926909/step, 7.37407 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47136000 1893.9336 10429.0944 6861.9918 82.5000 -81693.9375 912.8722 0.0000 0.0000 24347.2396 -37166.3059 309.4079 -61513.5455 -36979.0442 309.5931 86.1441 106.6619 350141.0725 -13.0243 -13.6580 PRESSURE: 47136500 -150.694 116.94 5.34313 116.94 -97.7552 -233.744 5.34313 -233.744 260.784 GPRESSURE: 47136500 -84.6871 -35.4952 22.0434 173.777 -128.437 -98.5498 71.2341 -249.468 272.538 PRESSAVG: 47136500 44.7565 24.6637 -30.1116 24.6637 -72.1747 68.896 -30.1116 68.896 -5.31312 GPRESSAVG: 47136500 43.6893 24.0123 -29.534 25.7871 -72.2552 70.9044 -30.1449 69.169 -5.76756 TIMING: 47136500 CPU: 78346.9, 0.00922651/step Wall: 78346.9, 0.00922651/step, 7.33892 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47136500 1877.4757 10564.5746 6926.5883 101.5308 -81386.7224 426.7336 0.0000 0.0000 24537.7182 -36952.1012 311.8285 -61489.8193 -36780.6203 310.0270 4.1116 19.8045 348980.5235 -10.9105 -11.4445 LDB: ============= START OF LOAD BALANCING ============== 78353.1 LDB: ============== END OF LOAD BALANCING =============== 78353.1 LDB: =============== DONE WITH MIGRATION ================ 78353.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78353.5 LDB: Largest compute 666 load 0.042177 is 12.9% of average load 0.327421 LDB: Average compute 0.011262 is 3.4% of average load 0.327421 LDB: TIME 78353.5 LOAD: AVG 0.327421 MAX 0.35047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78353.5 LOAD: AVG 0.327421 MAX 0.35047 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78353.5 LOAD: AVG 0.327421 MAX 0.344622 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78353.5 LDB: =============== DONE WITH MIGRATION ================ 78353.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47137000 149.24 -27.2562 -206.89 -27.2562 -272.953 -130.269 -206.89 -130.269 185.185 GPRESSURE: 47137000 30.9468 -33.195 -203.242 125.126 -83.4986 -220.769 -231.504 -324.905 153.784 PRESSAVG: 47137000 41.8096 -17.9453 89.8473 -17.9453 -19.7676 -2.38839 89.8473 -2.38839 27.6226 GPRESSAVG: 47137000 41.1 -17.0214 88.1953 -18.9368 -17.6803 -2.95156 90.9291 -3.0823 25.5606 TIMING: 47137000 CPU: 78351.6, 0.00927823/step Wall: 78351.6, 0.00927823/step, 7.37877 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47137000 1927.6515 10356.8739 6856.7117 87.4157 -81349.8289 532.2542 0.0000 0.0000 24725.0459 -36863.8760 314.2091 -61588.9219 -36680.2763 311.0218 20.4907 33.7440 349283.9627 16.5549 16.3268 PRESSURE: 47137500 -422.026 47.6584 -219.342 47.6584 -501.389 214.649 -219.342 214.649 267.845 GPRESSURE: 47137500 -185.713 -0.23171 -252.375 -27.8116 -568.539 200.203 -122.886 172.245 192.202 PRESSAVG: 47137500 -40.4673 -36.8387 -39.5841 -36.8387 26.1335 42.4038 -39.5841 42.4038 -0.23054 GPRESSAVG: 47137500 -39.5733 -37.3463 -39.7001 -37.703 26.3771 40.7907 -38.2259 42.6381 -0.889474 TIMING: 47137500 CPU: 78356.2, 0.00918299/step Wall: 78356.2, 0.00918299/step, 7.30175 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47137500 1890.7280 10488.8834 6888.2162 85.2774 -81268.1721 484.7245 0.0000 0.0000 24254.0534 -37176.2892 308.2237 -61430.3426 -37000.7841 310.7025 -218.5233 -187.3501 350336.1079 -4.8548 -4.6952 PRESSURE: 47138000 316.31 -97.7616 -33.6342 -97.7616 49.8228 -182.118 -33.6342 -182.118 390.277 GPRESSURE: 47138000 236.473 87.1561 -13.3074 -0.429663 163.083 29.294 -109.385 -124.938 374.352 PRESSAVG: 47138000 -53.1422 35.717 -24.9899 35.717 -17.7022 114.491 -24.9899 114.491 0.180969 GPRESSAVG: 47138000 -52.3425 34.6982 -24.6181 36.02 -17.2169 113.327 -25.3495 114.36 -1.45944 TIMING: 47138000 CPU: 78360.8, 0.00930181/step Wall: 78360.8, 0.00930181/step, 7.39494 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47138000 1886.0978 10522.0470 6855.9329 97.4085 -81313.1159 495.1749 0.0000 0.0000 24479.1135 -36977.3412 311.0838 -61456.4547 -36804.4342 309.2666 252.1365 257.9695 349572.9297 -23.5545 -23.6730 PRESSURE: 47138500 -375.776 -260.285 26.832 -260.285 -496.448 102.279 26.832 102.279 116.803 GPRESSURE: 47138500 -423.867 -225.609 -63.073 -315.894 -355.395 131.49 -26.7223 26.7685 99.8069 PRESSAVG: 47138500 63.8458 8.18963 -48.211 8.18963 -15.7182 20.5623 -48.211 20.5623 -5.24209 GPRESSAVG: 47138500 62.3841 6.70895 -48.4779 7.47699 -15.733 21.5466 -48.5655 19.9574 -5.57492 TIMING: 47138500 CPU: 78365.5, 0.00927543/step Wall: 78365.5, 0.00927543/step, 7.37268 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47138500 1890.7075 10441.5241 6915.2093 95.4125 -81489.7504 694.3056 0.0000 0.0000 24614.3989 -36838.1925 312.8030 -61452.5914 -36638.0489 310.2049 -251.8072 -226.4853 349812.1701 14.2952 13.6921 LDB: ============= START OF LOAD BALANCING ============== 78367.9 LDB: ============== END OF LOAD BALANCING =============== 78367.9 LDB: =============== DONE WITH MIGRATION ================ 78367.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78368.3 LDB: Largest compute 458 load 0.042582 is 13.0% of average load 0.328530 LDB: Average compute 0.011212 is 3.4% of average load 0.328530 LDB: TIME 78368.3 LOAD: AVG 0.32853 MAX 0.348446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78368.3 LOAD: AVG 0.32853 MAX 0.348446 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78368.3 LOAD: AVG 0.32853 MAX 0.346161 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78368.3 LDB: =============== DONE WITH MIGRATION ================ 78368.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47139000 -19.9327 151.57 -113.366 151.57 -244.889 244.763 -113.366 244.763 68.9107 GPRESSURE: 47139000 -152.841 13.1389 -47.2146 219.478 -63.4907 198.286 -79.5886 224.392 51.8756 PRESSAVG: 47139000 -32.3989 41.0386 -2.78076 41.0386 26.6142 93.7384 -2.78076 93.7384 -10.1395 GPRESSAVG: 47139000 -33.1139 40.2842 -2.74583 39.3386 27.0966 93.8451 -2.10327 93.9729 -8.79678 TIMING: 47139000 CPU: 78370.1, 0.00922755/step Wall: 78370.1, 0.00922755/step, 7.33334 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47139000 1936.1800 10371.4251 6950.9423 93.7639 -81410.6745 509.0250 0.0000 0.0000 24352.8263 -37196.5120 309.4789 -61549.3383 -37028.6478 310.8469 -65.3036 -54.8188 350586.6972 -5.3081 -4.9380 PRESSURE: 47139500 -142.081 -257.041 -103.148 -257.041 89.6669 198.342 -103.148 198.342 46.6505 GPRESSURE: 47139500 -283.948 -155.34 31.712 -160.411 311.387 248.466 -96.6794 53.5372 18.4617 PRESSAVG: 47139500 -29.9079 84.0168 -20.2317 84.0168 -2.24858 45.9679 -20.2317 45.9679 6.217 GPRESSAVG: 47139500 -29.4732 83.8621 -19.8999 82.6502 -2.88267 44.7048 -22.6914 45.3233 6.22244 TIMING: 47139500 CPU: 78374.7, 0.00923527/step Wall: 78374.7, 0.00923527/step, 7.33819 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47139500 1929.7550 10367.7760 6952.7831 98.0785 -81420.0857 863.3043 0.0000 0.0000 24161.0176 -37047.3713 307.0414 -61208.3889 -36865.9907 309.9264 -1.9211 15.3003 350643.5056 -8.6465 -8.7112 PRESSURE: 47140000 123.469 109.244 -114.828 109.244 188.789 -15.7386 -114.828 -15.7386 -312.57 GPRESSURE: 47140000 218.13 194.728 -114.195 -63.9394 118.01 12.6195 -119.736 -32.6673 -336.661 PRESSAVG: 47140000 -29.7071 17.8848 11.742 17.8848 17.6185 -1.29873 11.742 -1.29873 3.38389 GPRESSAVG: 47140000 -30.3764 18.0591 11.145 17.5095 16.8829 -2.66355 12.1752 -2.28813 3.64913 TIMING: 47140000 CPU: 78379.3, 0.00924938/step Wall: 78379.3, 0.00924938/step, 7.34812 hours remaining, 3932.718750 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: 47140000 1917.0001 10500.3028 6887.5253 89.0010 -81228.5449 498.8558 0.0000 0.0000 24293.2774 -37042.5826 308.7221 -61335.8600 -36871.3549 310.3640 -0.1040 -0.1737 349500.5430 -2.9016 -3.2814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47140000 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 LDB: ============= START OF LOAD BALANCING ============== 78382.7 LDB: ============== END OF LOAD BALANCING =============== 78382.7 LDB: =============== DONE WITH MIGRATION ================ 78382.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78383.1 LDB: Largest compute 3084 load 0.044718 is 13.6% of average load 0.328179 LDB: Average compute 0.011212 is 3.4% of average load 0.328179 LDB: TIME 78383.1 LOAD: AVG 0.328179 MAX 0.355012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78383.1 LOAD: AVG 0.328179 MAX 0.355012 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78383.1 LOAD: AVG 0.328179 MAX 0.345698 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78383.1 LDB: =============== DONE WITH MIGRATION ================ 78383.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47140500 86.5209 -122.441 126.271 -122.441 -602.259 23.8928 126.271 23.8928 528.959 GPRESSURE: 47140500 196.686 -247.184 132.813 25.7892 -384.002 52.4479 -16.8569 -153.433 216.066 PRESSAVG: 47140500 -26.473 28.2025 23.5478 28.2025 5.73241 -43.8287 23.5478 -43.8287 -3.27746 GPRESSAVG: 47140500 -27.5342 30.0435 23.0986 27.4013 6.16993 -44.2188 22.3358 -43.7773 -3.1152 TIMING: 47140500 CPU: 78384, 0.00933476/step Wall: 78384, 0.00933476/step, 7.41465 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47140500 1928.6259 10357.9758 6968.3115 95.4444 -81330.3619 550.3757 0.0000 0.0000 24258.4839 -37171.1448 308.2800 -61429.6287 -36989.1188 309.8498 4.4069 9.5835 350910.9611 -8.0060 -8.1598 PRESSURE: 47141000 -437.051 228.646 -70.1263 228.646 -240.031 -110.362 -70.1263 -110.362 -190.374 GPRESSURE: 47141000 -370.202 294.41 -221.585 63.7379 -250.787 -185.626 -68.6726 90.6096 -185.928 PRESSAVG: 47141000 20.1236 28.8355 12.2469 28.8355 -43.8744 -56.5782 12.2469 -56.5782 8.81807 GPRESSAVG: 47141000 18.0296 30.8304 11.1038 28.3159 -43.983 -55.4869 12.9189 -56.6581 8.48827 TIMING: 47141000 CPU: 78388.6, 0.00923499/step Wall: 78388.6, 0.00923499/step, 7.33412 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47141000 1883.8124 10465.2230 6962.5013 95.3238 -81215.3902 330.9039 0.0000 0.0000 24368.9388 -37108.6871 309.6836 -61477.6259 -36937.1629 309.5638 -289.1521 -268.9724 349634.1432 -4.9776 -5.8217 PRESSURE: 47141500 -670.177 220.29 -32.2506 220.29 -463.931 -114.896 -32.2506 -114.896 -500.214 GPRESSURE: 47141500 -725.204 52.1687 9.27017 311.329 -365.864 -5.20689 -123.422 -31.0823 -521.091 PRESSAVG: 47141500 -2.32628 0.0726471 8.63751 0.0726471 24.7739 -79.8309 8.63751 -79.8309 -6.26825 GPRESSAVG: 47141500 -1.87605 1.30954 9.32925 2.64639 24.5229 -78.3714 9.05858 -81.0017 -6.44515 TIMING: 47141500 CPU: 78393.2, 0.0092305/step Wall: 78393.2, 0.0092305/step, 7.32928 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47141500 1885.8364 10443.6194 6927.8379 88.3215 -81382.6856 475.2766 0.0000 0.0000 24352.6413 -37209.1526 309.4765 -61561.7938 -37033.0606 309.6987 -544.7739 -537.3863 350097.3488 5.3931 5.4006 LDB: ============= START OF LOAD BALANCING ============== 78397.5 LDB: ============== END OF LOAD BALANCING =============== 78397.5 LDB: =============== DONE WITH MIGRATION ================ 78397.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78397.9 LDB: Largest compute 3083 load 0.046139 is 14.1% of average load 0.327978 LDB: Average compute 0.011229 is 3.4% of average load 0.327978 LDB: TIME 78397.9 LOAD: AVG 0.327978 MAX 0.353971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78397.9 LOAD: AVG 0.327978 MAX 0.353971 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78397.9 LOAD: AVG 0.327978 MAX 0.345631 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78397.9 LDB: =============== DONE WITH MIGRATION ================ 78397.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47142000 -134.494 58.9606 125.051 58.9606 -589.666 163.964 125.051 163.964 -173.865 GPRESSURE: 47142000 -143.941 -36.43 179.886 56.2965 -626.105 97.785 173.862 236.842 -32.3688 PRESSAVG: 47142000 -10.7936 -7.63189 -13.8389 -7.63189 32.5288 73.3078 -13.8389 73.3078 18.0896 GPRESSAVG: 47142000 -12.0301 -8.30318 -12.5067 -9.01591 35.526 73.1861 -13.2514 74.7178 19.1389 TIMING: 47142000 CPU: 78397.8, 0.00926402/step Wall: 78397.8, 0.00926402/step, 7.3546 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47142000 1878.5197 10299.5367 6916.0489 90.1331 -81550.8435 659.1306 0.0000 0.0000 24567.0282 -37140.4465 312.2010 -61707.4747 -36968.0565 309.0238 -299.3414 -267.4714 350013.9835 13.2749 14.2116 PRESSURE: 47142500 143.114 -256.33 164.432 -256.33 -525.518 -149.018 164.432 -149.018 -161.931 GPRESSURE: 47142500 -16.2964 -271.032 130.272 -246.069 -422.779 -41.0281 269.778 -62.083 -44.2969 PRESSAVG: 47142500 -8.52166 7.43295 -2.45009 7.43295 -24.5986 59.4522 -2.45009 59.4522 -16.3626 GPRESSAVG: 47142500 -7.38635 6.79494 -3.68769 8.71954 -26.4773 61.2875 -4.06604 57.78 -14.6548 TIMING: 47142500 CPU: 78402.4, 0.00919384/step Wall: 78402.4, 0.00919384/step, 7.29761 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47142500 1943.6046 10367.2719 6874.7010 88.6814 -81405.6300 564.0987 0.0000 0.0000 24147.0578 -37420.2145 306.8640 -61567.2723 -37244.5085 308.5714 -181.4451 -161.1241 350990.0359 -16.4943 -16.1728 PRESSURE: 47143000 -468.951 -262.07 194.468 -262.07 -22.801 284.065 194.468 284.065 181.609 GPRESSURE: 47143000 -425.215 -173.042 113.5 9.77066 -126.251 281.153 291.422 155.645 254.25 PRESSAVG: 47143000 35.2672 -18.7974 2.98694 -18.7974 -36.1682 -14.4721 2.98694 -14.4721 7.00318 GPRESSAVG: 47143000 34.8258 -17.8827 3.49924 -18.2941 -35.607 -15.7297 2.32755 -14.3844 6.57357 TIMING: 47143000 CPU: 78407, 0.00917661/step Wall: 78407, 0.00917661/step, 7.28266 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47143000 1912.9889 10345.6309 6883.1308 96.6677 -81406.2796 591.2165 0.0000 0.0000 24374.4499 -37202.1949 309.7537 -61576.6448 -37016.7851 309.5748 -103.3808 -99.0720 350813.7743 2.0341 1.9308 LDB: ============= START OF LOAD BALANCING ============== 78412.3 LDB: ============== END OF LOAD BALANCING =============== 78412.3 LDB: =============== DONE WITH MIGRATION ================ 78412.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78412.6 LDB: Largest compute 3083 load 0.044071 is 13.4% of average load 0.327707 LDB: Average compute 0.011226 is 3.4% of average load 0.327707 LDB: TIME 78412.6 LOAD: AVG 0.327707 MAX 0.360354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78412.6 LOAD: AVG 0.327707 MAX 0.360354 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78412.6 LOAD: AVG 0.327707 MAX 0.345406 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78412.6 LDB: =============== DONE WITH MIGRATION ================ 78412.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47143500 -113.048 48.964 462.717 48.964 -551.383 -215.508 462.717 -215.508 -54.8041 GPRESSURE: 47143500 -157.225 314.723 383.263 -58.8122 -440.648 -308.082 433.445 -49.2828 -51.4833 PRESSAVG: 47143500 -25.8533 -50.8028 -35.4135 -50.8028 -20.7274 20.9682 -35.4135 20.9682 -6.10718 GPRESSAVG: 47143500 -22.7627 -50.2121 -35.3077 -51.6381 -20.9456 22.0939 -34.2709 19.9395 -5.80494 TIMING: 47143500 CPU: 78411.7, 0.00924329/step Wall: 78411.7, 0.00924329/step, 7.33429 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47143500 1899.0050 10506.0727 6857.5883 90.5351 -81422.7262 503.8616 0.0000 0.0000 24441.6280 -37124.0354 310.6074 -61565.6634 -36939.9209 309.5291 -239.7449 -216.4520 349916.0188 -17.5626 -16.5044 PRESSURE: 47144000 33.1328 -186.454 252.808 -186.454 -477.486 202.773 252.808 202.773 400.677 GPRESSURE: 47144000 -32.2414 -136.854 170.331 -124.416 -308.625 183.397 209.892 -44.5823 344.99 PRESSAVG: 47144000 6.65619 -44.9035 39.078 -44.9035 -59.1684 -45.3683 39.078 -45.3683 -3.18415 GPRESSAVG: 47144000 5.3961 -45.4283 39.3265 -44.445 -59.3309 -45.6375 37.9721 -47.8508 -3.20086 TIMING: 47144000 CPU: 78416.3, 0.00920261/step Wall: 78416.3, 0.00920261/step, 7.30074 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47144000 1882.8944 10353.6021 6876.7070 105.1997 -81343.8171 608.4714 0.0000 0.0000 24538.8361 -36978.1065 311.8427 -61516.9426 -36801.3980 310.3828 -14.5588 1.3744 350728.9339 -18.5655 -19.0452 PRESSURE: 47144500 -635.123 -44.1632 -410.998 -44.1632 -699.454 80.2705 -410.998 80.2705 -757.899 GPRESSURE: 47144500 -567.913 47.8447 -288.551 140.628 -699.137 210.403 -248.872 -23.6096 -773.343 PRESSAVG: 47144500 32.7352 -9.76698 24.5697 -9.76698 -33.1801 -5.23392 24.5697 -5.23392 9.40672 GPRESSAVG: 47144500 33.4684 -9.0568 26.1709 -13.2783 -30.9754 -4.59253 24.5494 -3.16107 10.3686 TIMING: 47144500 CPU: 78420.8, 0.00918252/step Wall: 78420.8, 0.00918252/step, 7.28352 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47144500 1895.3554 10564.4278 6929.3528 93.5039 -81410.6473 494.0685 0.0000 0.0000 24387.9634 -37045.9755 309.9254 -61433.9389 -36880.3345 309.7878 -697.4922 -680.1310 351899.1869 2.9873 4.2872 LDB: ============= START OF LOAD BALANCING ============== 78427 LDB: ============== END OF LOAD BALANCING =============== 78427 LDB: =============== DONE WITH MIGRATION ================ 78427 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78427.4 LDB: Largest compute 3083 load 0.044527 is 13.6% of average load 0.328072 LDB: Average compute 0.011234 is 3.4% of average load 0.328072 LDB: TIME 78427.4 LOAD: AVG 0.328072 MAX 0.355434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78427.4 LOAD: AVG 0.328072 MAX 0.355434 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78427.4 LOAD: AVG 0.328072 MAX 0.345781 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78427.4 LDB: =============== DONE WITH MIGRATION ================ 78427.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47145000 683.824 81.8746 -128.788 81.8746 -335.71 -49.9845 -128.788 -49.9845 23.133 GPRESSURE: 47145000 521.974 102.811 44.0525 208.185 -159.855 36.2308 -128.845 -39.8744 73.2606 PRESSAVG: 47145000 17.8856 -13.8036 -71.0832 -13.8036 6.70267 25.449 -71.0832 25.449 -11.5218 GPRESSAVG: 47145000 16.8423 -12.8759 -69.6942 -12.955 8.79411 24.1881 -70.9317 22.8314 -10.5033 TIMING: 47145000 CPU: 78425.5, 0.00929999/step Wall: 78425.5, 0.00929999/step, 7.37541 hours remaining, 3932.718750 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: 47145000 1930.4013 10467.6762 6933.6701 95.8455 -81577.7223 656.1131 0.0000 0.0000 24391.5897 -37102.4264 309.9715 -61494.0160 -36921.5485 310.8012 123.7491 145.1265 349835.4156 4.3555 5.0444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47145000 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: 47145500 333.705 532.323 111.746 532.323 545.264 47.5901 111.746 47.5901 720.821 GPRESSURE: 47145500 308.471 237.698 46.9187 478.184 640.841 -4.47685 -49.0058 -208.356 741.481 PRESSAVG: 47145500 70.5532 14.1927 -49.5415 14.1927 -30.2616 15.2133 -49.5415 15.2133 22.4593 GPRESSAVG: 47145500 70.2281 13.3896 -48.9346 14.5306 -30.9616 15.7341 -48.4704 11.584 23.1422 TIMING: 47145500 CPU: 78430.1, 0.00930012/step Wall: 78430.1, 0.00930012/step, 7.37422 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47145500 1900.0889 10566.4334 6919.4962 97.8230 -81497.0849 716.8340 0.0000 0.0000 24290.9673 -37005.4420 308.6928 -61296.4093 -36828.9806 310.6333 533.2633 563.5978 349504.3140 20.9170 20.8029 PRESSURE: 47146000 -137.145 25.2041 27.5227 25.2041 -258.241 119.073 27.5227 119.073 -306.906 GPRESSURE: 47146000 -48.1412 199.508 -85.4585 198.016 -273.002 146.553 -14.0541 120.123 -310.503 PRESSAVG: 47146000 -35.6573 89.7626 -51.7101 89.7626 -10.9046 10.5782 -51.7101 10.5782 4.2976 GPRESSAVG: 47146000 -34.8 88.7799 -53.5194 90.5428 -9.78612 8.26948 -49.6861 12.2558 3.83003 TIMING: 47146000 CPU: 78434.8, 0.00923794/step Wall: 78434.8, 0.00923794/step, 7.32363 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47146000 1881.2843 10461.6059 6959.5816 96.4342 -81202.9731 491.5959 0.0000 0.0000 24242.1082 -37070.3631 308.0719 -61312.4712 -36897.4245 310.2051 -234.0973 -210.5485 351971.8879 -14.0881 -13.5854 PRESSURE: 47146500 175.153 241.224 34.2476 241.224 15.9468 -351.844 34.2476 -351.844 640.29 GPRESSURE: 47146500 217.025 213.102 6.09638 387.983 171.004 -308.693 88.3739 -318.133 552.572 PRESSAVG: 47146500 -38.9652 28.7271 15.2328 28.7271 24.6938 -15.6669 15.2328 -15.6669 -1.1793 GPRESSAVG: 47146500 -39.4005 31.7455 16.1407 31.8153 26.1864 -14.4798 14.8432 -17.9364 -0.247511 TIMING: 47146500 CPU: 78439.4, 0.00922143/step Wall: 78439.4, 0.00922142/step, 7.30926 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47146500 1898.5122 10486.8831 6919.9626 98.6310 -81695.6188 884.9283 0.0000 0.0000 24483.8527 -36922.8491 311.1440 -61406.7017 -36748.6280 311.0178 277.1300 313.5334 350647.8696 -5.1502 -4.4872 LDB: ============= START OF LOAD BALANCING ============== 78441.8 LDB: ============== END OF LOAD BALANCING =============== 78441.8 LDB: =============== DONE WITH MIGRATION ================ 78441.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78442.2 LDB: Largest compute 3083 load 0.044312 is 13.5% of average load 0.328469 LDB: Average compute 0.011211 is 3.4% of average load 0.328469 LDB: TIME 78442.2 LOAD: AVG 0.328469 MAX 0.35683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78442.2 LOAD: AVG 0.328469 MAX 0.35683 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78442.2 LOAD: AVG 0.328469 MAX 0.345813 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78442.2 LDB: =============== DONE WITH MIGRATION ================ 78442.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47147000 441.05 315.934 273.452 315.934 -286.317 -102.518 273.452 -102.518 590.11 GPRESSURE: 47147000 347.737 181.713 301.382 454.478 -336.543 -186.974 92.7944 83.0022 757.646 PRESSAVG: 47147000 -17.4797 122.74 7.36702 122.74 68.6089 -11.9402 7.36702 -11.9402 0.805022 GPRESSAVG: 47147000 -17.6196 121.399 4.76581 123.166 69.059 -11.8141 8.19732 -11.1297 1.65453 TIMING: 47147000 CPU: 78444, 0.00928209/step Wall: 78444, 0.00928209/step, 7.35605 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47147000 1887.8099 10240.5359 6888.8467 95.7903 -81343.0486 523.5982 0.0000 0.0000 24450.6081 -37255.8595 310.7215 -61706.4676 -37067.3616 310.0336 248.2809 256.2799 350714.3707 17.3114 17.6980 PRESSURE: 47147500 -119.465 -15.76 -62.9746 -15.76 361.008 323.951 -62.9746 323.951 -399.016 GPRESSURE: 47147500 -171.823 118.682 -271.441 70.3177 439.962 271.172 -14.2338 207.713 -334.162 PRESSAVG: 47147500 -60.6739 49.9245 40.1618 49.9245 24.6269 43.0793 40.1618 43.0793 17.2987 GPRESSAVG: 47147500 -57.7606 50.3014 39.9102 50.61 24.3208 44.0289 37.7721 42.2304 15.2366 TIMING: 47147500 CPU: 78448.6, 0.0092156/step Wall: 78448.6, 0.0092156/step, 7.30208 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47147500 1894.5945 10530.9883 6885.5773 96.6083 -81445.2011 580.9882 0.0000 0.0000 24297.5986 -37158.8460 308.7770 -61456.4447 -36986.8437 309.4215 -52.4913 -22.0079 350666.9254 -6.2494 -6.0677 PRESSURE: 47148000 16.2525 -345.823 62.1941 -345.823 235.376 117.794 62.1941 117.794 68.5427 GPRESSURE: 47148000 123.684 -264.572 7.206 -379.455 261.246 73.6162 -51.1045 120.411 -29.7817 PRESSAVG: 47148000 -17.1895 85.2153 -24.2296 85.2153 60.7036 37.8996 -24.2296 37.8996 6.10129 GPRESSAVG: 47148000 -17.7358 83.4878 -25.7586 82.5746 60.0287 38.8532 -25.0285 37.3209 8.57281 TIMING: 47148000 CPU: 78453.3, 0.00930183/step Wall: 78453.3, 0.00930183/step, 7.36912 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47148000 1903.3145 10340.3944 6935.0184 90.9936 -81790.7325 843.9914 0.0000 0.0000 24333.7935 -37343.2266 309.2370 -61677.0202 -37163.8371 309.4598 106.7236 118.3828 349758.5378 16.5385 16.9552 LDB: ============= START OF LOAD BALANCING ============== 78456.7 LDB: ============== END OF LOAD BALANCING =============== 78456.7 LDB: =============== DONE WITH MIGRATION ================ 78456.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78457 LDB: Largest compute 3083 load 0.048974 is 14.9% of average load 0.328034 LDB: Average compute 0.011196 is 3.4% of average load 0.328034 LDB: TIME 78457 LOAD: AVG 0.328034 MAX 0.350392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78457 LOAD: AVG 0.328034 MAX 0.350392 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78457 LOAD: AVG 0.328034 MAX 0.345853 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78457 LDB: =============== DONE WITH MIGRATION ================ 78457 Info: useSync: 1 useProxySync: 0 PRESSURE: 47148500 -41.6114 43.4862 -427.449 43.4862 635.002 -15.066 -427.449 -15.066 40.6806 GPRESSURE: 47148500 -55.6457 -90.1755 -427.266 -18.6161 674.921 -17.5293 -362.113 29.1159 73.6002 PRESSAVG: 47148500 -100.985 28.0227 -48.797 28.0227 54.001 10.8977 -48.797 10.8977 28.9947 GPRESSAVG: 47148500 -100.092 29.9458 -48.5884 28.3266 53.4984 10.2481 -44.5768 11.375 29.9219 TIMING: 47148500 CPU: 78457.9, 0.00925746/step Wall: 78457.9, 0.00925746/step, 7.33268 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47148500 1886.0263 10550.8623 6855.0614 86.1939 -81732.3647 758.1692 0.0000 0.0000 24318.0573 -37277.9943 309.0370 -61596.0516 -37112.7018 308.6743 211.3570 230.9587 349554.6105 -5.9965 -5.5573 PRESSURE: 47149000 166.115 109.836 -218.518 109.836 -359.916 168.862 -218.518 168.862 -134.013 GPRESSURE: 47149000 11.4537 106.851 -212.498 200.685 -250.1 259.433 -119.392 203.801 -77.222 PRESSAVG: 47149000 -82.4854 50.0897 -5.75284 50.0897 81.9595 50.4321 -5.75284 50.4321 -2.4288 GPRESSAVG: 47149000 -81.8985 49.4954 -4.3119 51.4022 84.1471 47.7963 -6.48905 52.098 -1.86713 TIMING: 47149000 CPU: 78462.5, 0.00924247/step Wall: 78462.5, 0.00924247/step, 7.31952 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47149000 1852.1711 10577.5920 6875.6841 104.5375 -81626.1886 642.7070 0.0000 0.0000 24296.7220 -37276.7750 308.7659 -61573.4970 -37098.6599 309.1942 -109.2714 -105.2893 350148.5587 -0.9849 0.1271 PRESSURE: 47149500 5.38435 -531.505 156.936 -531.505 -244.849 -247.477 156.936 -247.477 45.4785 GPRESSURE: 47149500 149.174 -266.934 308.955 -415.686 -147.019 -219.198 27.9661 -105.365 -134.997 PRESSAVG: 47149500 -32.826 25.0034 -75.4392 25.0034 -16.8505 33.2178 -75.4392 33.2178 -3.4581 GPRESSAVG: 47149500 -33.7787 24.578 -74.1976 25.9525 -18.224 34.5638 -75.1273 31.1619 -2.71606 TIMING: 47149500 CPU: 78467.2, 0.00930428/step Wall: 78467.2, 0.00930428/step, 7.36718 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47149500 1915.5153 10501.7979 6941.2216 83.9344 -81687.2297 693.6085 0.0000 0.0000 24535.5961 -37015.5559 311.8015 -61551.1520 -36842.1944 310.0061 -64.6619 -44.2806 351111.9252 -17.7115 -18.2396 LDB: ============= START OF LOAD BALANCING ============== 78471.5 LDB: ============== END OF LOAD BALANCING =============== 78471.5 LDB: =============== DONE WITH MIGRATION ================ 78471.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78471.8 LDB: Largest compute 798 load 0.044976 is 13.7% of average load 0.327716 LDB: Average compute 0.011182 is 3.4% of average load 0.327716 LDB: TIME 78471.8 LOAD: AVG 0.327716 MAX 0.353536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78471.8 LOAD: AVG 0.327716 MAX 0.353536 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78471.8 LOAD: AVG 0.327716 MAX 0.345256 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78471.9 LDB: =============== DONE WITH MIGRATION ================ 78471.9 Info: useSync: 1 useProxySync: 0 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 -642.002 79.4275 362.519 79.4275 -519.238 -28.0115 362.519 -28.0115 -316.278 GPRESSURE: 47150000 -594.786 129.714 358.748 70.9216 -557.964 92.3796 173.827 -242.449 -292.378 PRESSAVG: 47150000 -98.3871 49.9365 13.1616 49.9365 67.149 46.3373 13.1616 46.3373 -32.828 GPRESSAVG: 47150000 -98.7722 48.4866 11.3949 50.8255 65.4786 44.919 12.8045 46.6182 -31.2098 TIMING: 47150000 CPU: 78471.8, 0.00926883/step Wall: 78471.8, 0.00926883/step, 7.33782 hours remaining, 3932.718750 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: 47150000 1940.1431 10443.1506 6909.2194 99.2489 -81267.7339 362.5679 0.0000 0.0000 24457.4383 -37055.9658 310.8083 -61513.4041 -36882.0041 310.2908 -492.5056 -481.7092 350793.4000 -21.3554 -21.5011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47150000 PRESSURE: 47150500 248.93 235.126 5.91686 235.126 -385.206 -106.049 5.91686 -106.049 -68.7365 GPRESSURE: 47150500 185.156 223.878 71.0021 149.738 -218.912 115.935 -32.2507 -11.0493 -119.219 PRESSAVG: 47150500 -87.5154 24.5928 54.2827 24.5928 64.1389 -65.7984 54.2827 -65.7984 16.9311 GPRESSAVG: 47150500 -88.0714 26.4417 53.0758 23.4884 65.9532 -65.5204 53.5498 -65.2292 17.2301 TIMING: 47150500 CPU: 78476.4, 0.00920519/step Wall: 78476.4, 0.00920518/step, 7.28616 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47150500 1913.7801 10608.8573 6917.9879 86.6173 -81470.4034 566.9533 0.0000 0.0000 24476.8931 -36899.3144 311.0555 -61376.2075 -36726.1425 310.7591 -68.3373 -50.9920 351013.7209 -2.1485 -1.6294 PRESSURE: 47151000 298.147 344.173 292.371 344.173 3.54481 -524.119 292.371 -524.119 -555.696 GPRESSURE: 47151000 153.469 352.056 161.269 151.726 93.9931 -697.938 405.862 -333.452 -410.285 PRESSAVG: 47151000 -83.4778 57.8901 16.8289 57.8901 99.4968 -0.908698 16.8289 -0.908698 43.9208 GPRESSAVG: 47151000 -84.3752 58.3344 17.3343 59.4081 99.9899 -1.11225 18.4246 -1.35344 45.7859 TIMING: 47151000 CPU: 78481, 0.00924527/step Wall: 78481, 0.00924527/step, 7.3166 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47151000 1903.5009 10452.4026 6896.5133 87.0092 -81466.2646 547.7637 0.0000 0.0000 24420.5387 -37158.5362 310.3394 -61579.0749 -36989.1987 310.4715 -84.6681 -54.2744 350842.4995 19.9799 20.4669 LDB: ============= START OF LOAD BALANCING ============== 78486.3 LDB: ============== END OF LOAD BALANCING =============== 78486.3 LDB: =============== DONE WITH MIGRATION ================ 78486.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78486.6 LDB: Largest compute 3083 load 0.044052 is 13.5% of average load 0.327428 LDB: Average compute 0.011162 is 3.4% of average load 0.327428 LDB: TIME 78486.6 LOAD: AVG 0.327428 MAX 0.356498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78486.6 LOAD: AVG 0.327428 MAX 0.356498 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78486.6 LOAD: AVG 0.327428 MAX 0.345141 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78486.6 LDB: =============== DONE WITH MIGRATION ================ 78486.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47151500 30.9895 153.959 -224.406 153.959 59.1185 380.404 -224.406 380.404 -18.1863 GPRESSURE: 47151500 58.6725 9.75707 -276.247 137 33.4938 369.958 -64.1332 390.855 -4.84731 PRESSAVG: 47151500 -15.189 72.1815 50.4906 72.1815 -25.2734 22.3933 50.4906 22.3933 1.8443 GPRESSAVG: 47151500 -13.6225 72.5123 49.566 73.1612 -24.3635 23.3456 49.6475 21.1378 2.53976 TIMING: 47151500 CPU: 78485.7, 0.0092311/step Wall: 78485.7, 0.0092311/step, 7.30411 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47151500 1887.3583 10389.7513 6882.3518 85.1692 -81310.5090 666.6537 0.0000 0.0000 24404.2511 -36994.9736 310.1324 -61399.2247 -36811.3776 309.7622 23.9739 29.1063 353568.6331 -12.8727 -11.8154 PRESSURE: 47152000 -66.5981 -150.039 -428.283 -150.039 -537.547 166.655 -428.283 166.655 -177.141 GPRESSURE: 47152000 -74.7051 68.7565 -460.453 -142.764 -457.987 7.97527 -342.268 270.35 -164.58 PRESSAVG: 47152000 -71.5329 -9.07416 17.9417 -9.07416 52.9074 49.527 17.9417 49.527 1.26675 GPRESSAVG: 47152000 -73.4809 -7.9885 19.0427 -9.27631 52.7203 49.169 16.7807 47.4908 0.316681 TIMING: 47152000 CPU: 78490.3, 0.00922959/step Wall: 78490.3, 0.00922959/step, 7.30163 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47152000 1908.1827 10477.1207 6961.2644 88.2157 -81113.9140 418.0732 0.0000 0.0000 24602.3975 -36658.6598 312.6505 -61261.0572 -36478.9535 311.8921 -260.4288 -232.4239 351821.0863 -5.7862 -6.8146 PRESSURE: 47152500 234.943 97.6474 344.475 97.6474 -204.191 3.21604 344.475 3.21604 207.279 GPRESSURE: 47152500 223.317 -5.43495 412.874 186.492 -87.7188 10.0354 403.285 -90.0855 242.126 PRESSAVG: 47152500 -21.9485 42.9179 -33.1708 42.9179 56.4611 -52.4437 -33.1708 -52.4437 -39.0054 GPRESSAVG: 47152500 -21.7758 40.6888 -32.1507 44.1487 56.536 -52.2704 -33.0855 -52.1772 -39.1952 TIMING: 47152500 CPU: 78494.8, 0.00916281/step Wall: 78494.8, 0.00916281/step, 7.24753 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47152500 1913.0921 10479.4278 6917.0408 89.3234 -81441.1731 594.7215 0.0000 0.0000 24608.9317 -36838.6359 312.7335 -61447.5675 -36652.9741 311.3762 79.3437 125.9082 350496.8957 -1.4976 -1.4783 LDB: ============= START OF LOAD BALANCING ============== 78501 LDB: ============== END OF LOAD BALANCING =============== 78501 LDB: =============== DONE WITH MIGRATION ================ 78501 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78501.4 LDB: Largest compute 3083 load 0.044314 is 13.5% of average load 0.327829 LDB: Average compute 0.011199 is 3.4% of average load 0.327829 LDB: TIME 78501.4 LOAD: AVG 0.327829 MAX 0.361607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78501.4 LOAD: AVG 0.327829 MAX 0.361607 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78501.4 LOAD: AVG 0.327829 MAX 0.34536 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78501.4 LDB: =============== DONE WITH MIGRATION ================ 78501.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47153000 99.7361 -78.4186 188.204 -78.4186 155.756 281.38 188.204 281.38 333.485 GPRESSURE: 47153000 216.71 75.4608 193.08 -116.329 292.41 319.608 -21.8244 204.012 196.723 PRESSAVG: 47153000 -43.6775 81.0405 -85.7116 81.0405 68.8295 3.27228 -85.7116 3.27228 -7.71674 GPRESSAVG: 47153000 -43.7209 80.9187 -85.5428 81.0652 67.3369 4.97274 -86.3678 1.47979 -8.92561 TIMING: 47153000 CPU: 78499.5, 0.00928322/step Wall: 78499.5, 0.00928322/step, 7.34148 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47153000 1902.0412 10291.0200 6891.8339 75.7113 -81655.4872 782.4073 0.0000 0.0000 24461.8329 -37250.6408 310.8642 -61712.4737 -37068.8169 310.0756 196.3257 235.2810 350237.2379 5.8118 4.8968 PRESSURE: 47153500 -649.265 96.5521 -254.821 96.5521 -241.233 -5.43512 -254.821 -5.43512 -295.787 GPRESSURE: 47153500 -630.324 32.3891 -397.005 48.5154 -223.973 115.315 -301.009 -55.1151 -264.372 PRESSAVG: 47153500 -59.7703 19.0552 -28.7476 19.0552 38.7094 -2.00916 -28.7476 -2.00916 -22.0648 GPRESSAVG: 47153500 -59.3587 18.1418 -28.6015 19.1535 39.7995 -1.97256 -27.171 -0.0209189 -21.4329 TIMING: 47153500 CPU: 78504.1, 0.00921883/step Wall: 78504.1, 0.00921883/step, 7.28927 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47153500 1960.4410 10369.4081 6855.3755 89.4272 -81486.4175 398.8793 0.0000 0.0000 24311.9593 -37500.9271 308.9595 -61812.8865 -37328.3709 307.7860 -395.4281 -372.8899 350119.2179 -14.3752 -13.6640 PRESSURE: 47154000 -116.517 345.819 118.189 345.819 -112.487 -35.3902 118.189 -35.3902 -233.285 GPRESSURE: 47154000 -230.364 317.275 243.366 188.002 51.9003 43.7335 94.2511 33.9484 -218.737 PRESSAVG: 47154000 -36.6228 41.6154 10.8859 41.6154 77.0033 -19.5613 10.8859 -19.5613 -10.7373 GPRESSAVG: 47154000 -37.0024 41.9406 14.4006 42.7 79.3122 -17.6044 8.37995 -21.0407 -10.8362 TIMING: 47154000 CPU: 78508.7, 0.00921924/step Wall: 78508.7, 0.00921924/step, 7.28832 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47154000 1913.3589 10424.8412 6935.6480 94.9102 -81434.0309 450.8781 0.0000 0.0000 24180.1420 -37434.2526 307.2844 -61614.3946 -37250.9572 308.7193 -154.0961 -132.4004 349992.5236 9.8810 10.4912 PRESSURE: 47154500 72.324 -286.072 257.633 -286.072 -336.527 53.7715 257.633 53.7715 157.394 GPRESSURE: 47154500 54.1087 -192.534 248.93 -392.296 -343.684 111.232 168.784 20.8893 202.148 PRESSAVG: 47154500 -79.1145 50.6057 -13.6047 50.6057 63.3613 -21.5532 -13.6047 -21.5532 -15.0751 GPRESSAVG: 47154500 -77.6472 51.5904 -16.5539 51.0515 62.9337 -20.153 -12.6753 -21.7201 -14.0311 TIMING: 47154500 CPU: 78513.3, 0.00914556/step Wall: 78513.3, 0.00914556/step, 7.2288 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47154500 1905.1724 10470.9682 6914.2685 84.9712 -81788.5873 825.2682 0.0000 0.0000 24242.9771 -37344.9616 308.0829 -61587.9387 -37172.2523 309.6830 -35.6029 -29.1425 349624.4234 -10.2761 -9.5815 LDB: ============= START OF LOAD BALANCING ============== 78515.7 LDB: ============== END OF LOAD BALANCING =============== 78515.7 LDB: =============== DONE WITH MIGRATION ================ 78515.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78516.1 LDB: Largest compute 454 load 0.045146 is 13.7% of average load 0.328543 LDB: Average compute 0.011227 is 3.4% of average load 0.328543 LDB: TIME 78516.1 LOAD: AVG 0.328543 MAX 0.352301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78516.1 LOAD: AVG 0.328543 MAX 0.352301 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78516.1 LOAD: AVG 0.328543 MAX 0.346401 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78516.1 LDB: =============== DONE WITH MIGRATION ================ 78516.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47155000 -435.297 -19.8348 165.966 -19.8348 -930.233 217.352 165.966 217.352 78.1032 GPRESSURE: 47155000 -492.921 -23.636 263.203 73.3145 -790.385 300.922 183.044 121.73 17.3483 PRESSAVG: 47155000 -56.9651 29.7016 2.39793 29.7016 19.1267 36.433 2.39793 36.433 14.5763 GPRESSAVG: 47155000 -58.2931 28.7141 4.0305 30.0996 19.2916 35.2682 2.22105 37.5653 14.8932 TIMING: 47155000 CPU: 78517.9, 0.00926466/step Wall: 78517.9, 0.00926466/step, 7.32166 hours remaining, 3932.718750 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: 47155000 1911.0681 10392.0153 6845.0780 80.1982 -81540.0737 505.6672 0.0000 0.0000 24483.1962 -37322.8508 311.1356 -61806.0470 -37138.2311 309.2231 -429.1423 -421.9859 349902.6593 -7.7540 -8.0361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47155000 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: 47155500 -746.012 449.575 260.163 449.575 -619.732 -311.782 260.163 -311.782 40.57 GPRESSURE: 47155500 -742.477 528.419 301.85 437.661 -513.995 -98.5519 456.857 -338.699 -16.6984 PRESSAVG: 47155500 -40.5454 -30.1213 59.9321 -30.1213 37.2568 1.89056 59.9321 1.89056 -0.690469 GPRESSAVG: 47155500 -42.1341 -28.4447 57.5151 -29.7981 35.2849 1.42564 60.1015 3.6931 -0.813577 TIMING: 47155500 CPU: 78522.5, 0.00926236/step Wall: 78522.5, 0.00926236/step, 7.31855 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47155500 1922.6449 10501.0270 6916.0732 76.9838 -81510.8453 551.8167 0.0000 0.0000 24256.7223 -37285.5775 308.2576 -61542.2998 -37117.9818 309.3199 -441.7246 -424.3903 350248.3937 -1.3264 -2.5543 PRESSURE: 47156000 -239.082 -117.295 94.3972 -117.295 -462.235 -443.034 94.3972 -443.034 -63.5895 GPRESSURE: 47156000 -147.585 -51.9733 55.0559 -50.7992 -341.622 -344.038 -81.1675 -257.789 -185.89 PRESSAVG: 47156000 -17.343 -30.052 -28.6447 -30.052 3.30194 -0.356388 -28.6447 -0.356387 8.51866 GPRESSAVG: 47156000 -17.0609 -31.0689 -29.6338 -28.4819 3.89438 1.64368 -28.0328 -2.01688 8.82873 TIMING: 47156000 CPU: 78527.2, 0.00925726/step Wall: 78527.2, 0.00925726/step, 7.31323 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47156000 1973.0340 10393.3882 6913.1630 77.5046 -81745.2553 768.1116 0.0000 0.0000 24311.9937 -37308.0600 308.9600 -61620.0537 -37133.8789 307.5843 -254.9689 -225.0323 350552.3027 -1.8408 -1.4459 LDB: ============= START OF LOAD BALANCING ============== 78530.6 LDB: ============== END OF LOAD BALANCING =============== 78530.6 LDB: =============== DONE WITH MIGRATION ================ 78530.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78530.9 LDB: Largest compute 3083 load 0.044359 is 13.5% of average load 0.327977 LDB: Average compute 0.011212 is 3.4% of average load 0.327977 LDB: TIME 78530.9 LOAD: AVG 0.327977 MAX 0.357219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78530.9 LOAD: AVG 0.327977 MAX 0.357219 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78530.9 LOAD: AVG 0.327977 MAX 0.345191 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78530.9 LDB: =============== DONE WITH MIGRATION ================ 78530.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47156500 -149.436 43.3581 189.228 43.3581 -477.314 -19.3624 189.228 -19.3624 -498.245 GPRESSURE: 47156500 -212.899 -30.7354 261.962 -143.722 -355.012 16.1386 323.092 49.1864 -490.542 PRESSAVG: 47156500 -9.32301 -59.959 7.53869 -59.959 74.7636 -31.0738 7.53869 -31.0738 -15.1628 GPRESSAVG: 47156500 -8.95271 -59.8786 8.68132 -60.167 76.2033 -30.0687 7.0338 -28.924 -15.0716 TIMING: 47156500 CPU: 78531.8, 0.00923572/step Wall: 78531.8, 0.00923572/step, 7.29494 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47156500 1868.0529 10378.3237 6912.2904 80.7846 -81536.6188 440.0066 0.0000 0.0000 24394.8167 -37462.3439 310.0125 -61857.1606 -37271.1256 308.7988 -374.9983 -352.8176 349139.5200 16.7593 17.3930 PRESSURE: 47157000 113.815 -256.701 10.668 -256.701 -231.486 -154.054 10.668 -154.054 -160.409 GPRESSURE: 47157000 184.563 -102.995 113.59 -300.391 -266.285 -164.057 121.015 -294.693 -97.4269 PRESSAVG: 47157000 -81.749 -18.9542 24.5484 -18.9542 68.2965 -67.3941 24.5484 -67.3941 -19.6727 GPRESSAVG: 47157000 -79.1881 -19.2022 23.679 -18.5236 67.661 -67.6932 24.9675 -66.6441 -21.9075 TIMING: 47157000 CPU: 78536.4, 0.00922769/step Wall: 78536.4, 0.00922769/step, 7.28732 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47157000 1897.7812 10384.2373 6864.0053 84.7148 -81846.1751 773.3784 0.0000 0.0000 24443.2678 -37398.7902 310.6282 -61842.0580 -37222.1890 308.6237 -92.6937 -59.7162 348883.4546 -11.0418 -11.1449 PRESSURE: 47157500 -215.713 -152.117 -68.3653 -152.117 35.7713 -20.0858 -68.3653 -20.0858 -170.183 GPRESSURE: 47157500 -220.663 -137.053 -189.808 -10.2765 151.923 -118.147 53.0531 -96.1664 -248.877 PRESSAVG: 47157500 7.06045 -57.1632 32.776 -57.1632 21.038 -46.419 32.776 -46.419 -8.84276 GPRESSAVG: 47157500 8.18087 -56.8826 32.9808 -55.6377 18.2316 -46.7109 35.1032 -46.0654 -8.52814 TIMING: 47157500 CPU: 78541, 0.00929201/step Wall: 78541, 0.00929201/step, 7.33682 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47157500 1884.3699 10370.2975 6824.4514 93.7317 -81451.2868 454.3763 0.0000 0.0000 24308.3631 -37515.6969 308.9138 -61824.0600 -37340.6495 309.0817 -116.7082 -105.8722 350418.8094 6.4185 5.9614 LDB: ============= START OF LOAD BALANCING ============== 78545.4 LDB: ============== END OF LOAD BALANCING =============== 78545.4 LDB: =============== DONE WITH MIGRATION ================ 78545.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78545.8 LDB: Largest compute 454 load 0.043827 is 13.4% of average load 0.327141 LDB: Average compute 0.011197 is 3.4% of average load 0.327141 LDB: TIME 78545.8 LOAD: AVG 0.327141 MAX 0.351922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78545.8 LOAD: AVG 0.327141 MAX 0.351922 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78545.8 LOAD: AVG 0.327141 MAX 0.344923 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78545.8 LDB: =============== DONE WITH MIGRATION ================ 78545.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47158000 136.856 148.457 -92.3314 148.457 -822.835 -202.187 -92.3314 -202.187 700.708 GPRESSURE: 47158000 136.992 127.996 -79.6044 208.889 -646.005 -306.723 -34.2236 -218.4 619.199 PRESSAVG: 47158000 -63.8119 -84.8379 33.3728 -84.8379 90.3242 28.9903 33.3728 28.9903 -25.6049 GPRESSAVG: 47158000 -64.0165 -84.4157 33.9002 -86.3927 90.7283 27.4401 33.7883 29.3751 -26.8585 TIMING: 47158000 CPU: 78545.7, 0.00932916/step Wall: 78545.7, 0.00932916/step, 7.36485 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47158000 1863.0957 10451.7550 6885.9379 99.8638 -81402.6541 624.6248 0.0000 0.0000 24244.7751 -37232.6019 308.1058 -61477.3769 -37067.7266 308.7833 4.9096 36.7287 351154.4454 0.3025 -0.0489 PRESSURE: 47158500 400.719 191.07 127.936 191.07 107.709 -255.736 127.936 -255.736 188.82 GPRESSURE: 47158500 334.541 -27.6832 152.7 104.269 110.343 -246.129 181.613 -394.462 339.037 PRESSAVG: 47158500 6.90179 -87.3852 -6.69599 -87.3852 70.3706 55.5008 -6.69599 55.5008 16.6628 GPRESSAVG: 47158500 7.17345 -86.6765 -6.03041 -88.7535 69.6806 56.7722 -6.6073 57.6755 15.3667 TIMING: 47158500 CPU: 78550.3, 0.00918366/step Wall: 78550.3, 0.00918366/step, 7.24871 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47158500 1900.4394 10525.3507 6890.2786 80.1404 -81543.0240 677.7306 0.0000 0.0000 24449.0932 -37019.9911 310.7023 -61469.0843 -36836.9554 310.6582 232.4160 261.3070 350054.4527 31.3117 30.7403 PRESSURE: 47159000 -138.734 37.5733 -46.5822 37.5733 -32.5083 330.467 -46.5822 330.467 193.344 GPRESSURE: 47159000 -155.99 -2.88668 -21.2126 -9.60875 92.3507 373.781 -205.309 165.991 65.7288 PRESSAVG: 47159000 -33.3529 -61.5889 -20.7876 -61.5889 19.3654 49.952 -20.7876 49.952 14.6701 GPRESSAVG: 47159000 -32.9082 -61.867 -22.3263 -62.5835 19.7033 51.1386 -20.6849 48.6326 14.9622 TIMING: 47159000 CPU: 78554.9, 0.00923987/step Wall: 78554.9, 0.00923987/step, 7.2918 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47159000 1831.1693 10451.4602 6849.9306 81.6472 -81437.6461 621.4156 0.0000 0.0000 24382.9313 -37219.0919 309.8615 -61602.0232 -37038.9978 310.8066 7.3670 0.6965 349685.7136 0.2275 0.5858 LDB: ============= START OF LOAD BALANCING ============== 78560.2 LDB: ============== END OF LOAD BALANCING =============== 78560.2 LDB: =============== DONE WITH MIGRATION ================ 78560.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78560.5 LDB: Largest compute 3083 load 0.047749 is 14.6% of average load 0.328069 LDB: Average compute 0.011204 is 3.4% of average load 0.328069 LDB: TIME 78560.5 LOAD: AVG 0.328069 MAX 0.350588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78560.5 LOAD: AVG 0.328069 MAX 0.350588 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78560.5 LOAD: AVG 0.328069 MAX 0.345823 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78560.5 LDB: =============== DONE WITH MIGRATION ================ 78560.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47159500 40.3897 327.751 63.8726 327.751 -133.141 97.8457 63.8726 97.8457 -431.787 GPRESSURE: 47159500 66.8064 395.414 153.002 225.871 -148.267 89.3216 93.5725 78.077 -382.843 PRESSAVG: 47159500 -23.8915 -62.8988 -4.81902 -62.8988 33.5784 15.6321 -4.81902 15.6321 12.5472 GPRESSAVG: 47159500 -24.9135 -63.3811 -5.78872 -61.6103 35.0132 16.0317 -3.04301 16.3521 11.5986 TIMING: 47159500 CPU: 78559.6, 0.00924924/step Wall: 78559.6, 0.00924924/step, 7.29791 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47159500 1919.3252 10360.0177 6889.7095 94.1424 -81312.8162 590.4336 0.0000 0.0000 24474.6238 -36984.5639 311.0267 -61459.1877 -36807.7530 310.0571 -174.8461 -154.7679 350225.7339 7.4114 7.2328 PRESSURE: 47160000 -82.3697 -183.366 -64.2043 -183.366 -386.175 207.698 -64.2043 207.698 -293.301 GPRESSURE: 47160000 -14.2542 -240.962 -38.8662 -108.925 -435.747 172.531 -115 -6.22171 -291.475 PRESSAVG: 47160000 -60.2147 -52.9999 -3.19015 -52.9999 78.2446 -17.1317 -3.19015 -17.1317 0.493124 GPRESSAVG: 47160000 -59.6965 -51.3896 -3.27589 -53.4738 78.2609 -15.6579 -4.27999 -14.481 1.04786 TIMING: 47160000 CPU: 78564.2, 0.00927361/step Wall: 78564.2, 0.00927361/step, 7.31585 hours remaining, 3932.718750 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: 47160000 1897.8132 10431.4800 6900.2785 89.8044 -81142.0251 404.2619 0.0000 0.0000 24483.1307 -36935.2564 311.1348 -61418.3871 -36750.8009 310.6499 -253.9486 -247.1587 351143.6732 6.1743 6.5374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47160000 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: 47160500 -123.005 -137.462 46.8411 -137.462 -137.146 -113.041 46.8411 -113.041 158.409 GPRESSURE: 47160500 -85.9082 -257.124 183.021 -5.38377 -126.261 -106.778 85.7335 20.6009 147.561 PRESSAVG: 47160500 -2.70973 -37.1261 3.6052 -37.1261 37.9225 -8.25397 3.6052 -8.25397 -15.7358 GPRESSAVG: 47160500 -1.50518 -39.9078 5.00723 -37.2505 38.0477 -7.12619 4.81582 -8.21163 -15.3868 TIMING: 47160500 CPU: 78568.8, 0.00920915/step Wall: 78568.8, 0.00920915/step, 7.26371 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47160500 1857.3902 10412.0012 6860.0678 83.2973 -81262.1503 608.2902 0.0000 0.0000 24454.4137 -36986.6898 310.7699 -61441.1035 -36805.6666 310.5991 -33.9139 -21.5362 350719.4512 6.4923 7.0519 LDB: ============= START OF LOAD BALANCING ============== 78574.9 LDB: ============== END OF LOAD BALANCING =============== 78574.9 LDB: =============== DONE WITH MIGRATION ================ 78574.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78575.3 LDB: Largest compute 3083 load 0.050459 is 15.4% of average load 0.327152 LDB: Average compute 0.011188 is 3.4% of average load 0.327152 LDB: TIME 78575.3 LOAD: AVG 0.327152 MAX 0.349885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78575.3 LOAD: AVG 0.327152 MAX 0.349885 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78575.3 LOAD: AVG 0.327152 MAX 0.344855 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78575.3 LDB: =============== DONE WITH MIGRATION ================ 78575.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47161000 530.227 -299.701 145.636 -299.701 127.257 4.33534 145.636 4.33534 546.36 GPRESSURE: 47161000 525.012 -272.1 74.3855 -238.7 166.567 59.5653 175.564 -170.528 579.742 PRESSAVG: 47161000 -21.2796 -64.3086 5.87948 -64.3086 55.7672 -16.209 5.87948 -16.209 -13.9617 GPRESSAVG: 47161000 -21.4572 -64.6172 5.99272 -66.9165 54.7344 -17.8433 5.49337 -14.6062 -13.212 TIMING: 47161000 CPU: 78573.4, 0.00922673/step Wall: 78573.4, 0.00922673/step, 7.2763 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47161000 1876.5169 10416.3129 6908.0434 87.1212 -81539.9363 668.6220 0.0000 0.0000 24474.1069 -37109.2130 311.0201 -61583.3200 -36933.1431 309.8338 401.2811 423.7737 349148.0180 6.8420 6.6884 PRESSURE: 47161500 -111.696 -329.988 18.4026 -329.988 350.707 163.11 18.4026 163.11 32.3471 GPRESSURE: 47161500 -81.3317 -408.717 -56.4546 -355.639 338.996 28.0544 -44.0626 178.609 139.459 PRESSAVG: 47161500 -51.2533 -29.9312 32.4136 -29.9312 45.8851 46.2376 32.4136 46.2376 -14.4599 GPRESSAVG: 47161500 -51.1856 -30.0912 32.3198 -28.0336 46.7416 46.908 32.9691 47.3582 -14.5992 TIMING: 47161500 CPU: 78578, 0.00917726/step Wall: 78578, 0.00917726/step, 7.23601 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47161500 1883.6931 10360.7255 6845.0099 87.5782 -81622.0441 617.3450 0.0000 0.0000 24406.4774 -37421.2151 310.1607 -61827.6925 -37244.4689 309.6758 90.4529 132.3743 349444.5940 -6.6094 -6.3477 PRESSURE: 47162000 -225.215 -113.391 -49.1909 -113.391 690.052 -82.0811 -49.1909 -82.0811 39.8376 GPRESSURE: 47162000 -89.3732 -94.2003 -177.198 -33.5312 779.289 -61.8238 -95.117 -210.787 -148.168 PRESSAVG: 47162000 -22.8428 -34.0629 52.6275 -34.0629 48.4725 -19.306 52.6275 -19.306 -0.992623 GPRESSAVG: 47162000 -23.0486 -32.9053 51.3825 -35.9862 50.679 -19.9002 52.488 -19.5141 -1.65892 TIMING: 47162000 CPU: 78582.6, 0.00916706/step Wall: 78582.6, 0.00916706/step, 7.2267 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47162000 1840.9430 10468.4342 6897.5878 102.1069 -81485.1169 732.4020 0.0000 0.0000 24293.0800 -37150.5629 308.7196 -61443.6429 -36981.2558 309.4937 168.2248 180.5828 350126.1686 8.2124 8.6572 PRESSURE: 47162500 -61.6201 264.869 -115.543 264.869 -58.0412 -389.282 -115.543 -389.282 140.494 GPRESSURE: 47162500 -21.3221 95.9565 -132.268 380.25 25.274 -394.275 -88.1492 -195.559 5.53685 PRESSAVG: 47162500 -32.1176 44.3426 58.6298 44.3426 33.3766 -16.0905 58.6298 -16.0905 22.9395 GPRESSAVG: 47162500 -32.3166 43.7534 58.271 46.0579 34.3265 -16.347 56.9369 -15.3706 23.2858 TIMING: 47162500 CPU: 78587.2, 0.00921158/step Wall: 78587.2, 0.00921158/step, 7.26051 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47162500 1923.8316 10450.3033 6851.9098 83.4080 -81813.2386 1030.9655 0.0000 0.0000 24520.0275 -36952.7930 311.6037 -61472.8204 -36778.2586 309.3610 6.9441 3.1629 352197.4678 8.0662 8.4319 LDB: ============= START OF LOAD BALANCING ============== 78589.6 LDB: ============== END OF LOAD BALANCING =============== 78589.6 LDB: =============== DONE WITH MIGRATION ================ 78589.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78590 LDB: Largest compute 454 load 0.044906 is 13.7% of average load 0.327186 LDB: Average compute 0.011158 is 3.4% of average load 0.327186 LDB: TIME 78590 LOAD: AVG 0.327186 MAX 0.358424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78590 LOAD: AVG 0.327186 MAX 0.358424 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78590 LOAD: AVG 0.327186 MAX 0.344718 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78590 LDB: =============== DONE WITH MIGRATION ================ 78590 Info: useSync: 1 useProxySync: 0 PRESSURE: 47163000 -215.134 -44.0341 35.6273 -44.0341 -159.728 29.3893 35.6273 29.3893 -549.218 GPRESSURE: 47163000 -316.557 44.9278 -31.7159 -244.683 -50.5207 -49.1915 -56.4584 -66.4415 -471.724 PRESSAVG: 47163000 -9.1239 -22.7851 -14.7819 -22.7851 90.2188 -12.4687 -14.7819 -12.4687 22.0184 GPRESSAVG: 47163000 -8.05056 -21.1219 -14.1011 -24.7656 90.6642 -12.08 -16.0937 -14.4124 21.6767 TIMING: 47163000 CPU: 78591.8, 0.00922511/step Wall: 78591.8, 0.00922511/step, 7.2699 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47163000 1894.7749 10504.9932 6859.1030 100.6858 -81334.6633 571.2940 0.0000 0.0000 24468.9269 -36934.8854 310.9543 -61403.8124 -36742.7978 310.5608 -308.0269 -279.6004 350222.0535 34.3711 34.7635 PRESSURE: 47163500 429.922 129.878 90.7981 129.878 396.476 -330.837 90.7981 -330.837 173.253 GPRESSURE: 47163500 375.03 61.2268 208.52 62.196 332.621 -269.586 54.6439 -219.358 294.066 PRESSAVG: 47163500 -48.1261 -37.4973 -28.6219 -37.4973 28.3077 -28.0963 -28.6219 -28.0963 -15.7715 GPRESSAVG: 47163500 -48.4955 -40.3342 -29.4509 -36.9466 28.5862 -27.9697 -27.9225 -27.2106 -14.3354 TIMING: 47163500 CPU: 78596.4, 0.00917468/step Wall: 78596.4, 0.00917468/step, 7.22889 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47163500 1850.9990 10504.9410 6861.7496 87.2271 -81455.0907 691.1604 0.0000 0.0000 24586.0411 -36872.9724 312.4426 -61459.0135 -36688.5070 310.3723 333.2169 333.9059 351045.4128 -11.8633 -11.4149 PRESSURE: 47164000 -174.235 -431.29 -16.3831 -431.29 -763.533 65.3217 -16.3831 65.3217 -161.428 GPRESSURE: 47164000 -211.081 -378.495 -70.295 -467.578 -696.678 -67.746 -14.317 0.945733 -109.88 PRESSAVG: 47164000 -35.0587 10.1727 11.8897 10.1727 -12.2464 -22.9732 11.8897 -22.9732 -9.22704 GPRESSAVG: 47164000 -35.9484 10.1501 11.9103 11.618 -10.7368 -22.934 11.7913 -22.6881 -10.9462 TIMING: 47164000 CPU: 78601, 0.00924252/step Wall: 78601, 0.00924252/step, 7.28105 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47164000 1902.1729 10343.7810 6903.5407 86.0504 -81448.6238 595.7224 0.0000 0.0000 24355.3010 -37262.0554 309.5103 -61617.3564 -37087.3728 310.1342 -366.3990 -339.2131 351613.6834 -18.8441 -19.2105 LDB: ============= START OF LOAD BALANCING ============== 78604.4 LDB: ============== END OF LOAD BALANCING =============== 78604.4 LDB: =============== DONE WITH MIGRATION ================ 78604.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78604.8 LDB: Largest compute 454 load 0.044456 is 13.6% of average load 0.327712 LDB: Average compute 0.011189 is 3.4% of average load 0.327712 LDB: TIME 78604.8 LOAD: AVG 0.327712 MAX 0.351831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78604.8 LOAD: AVG 0.327712 MAX 0.351831 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78604.8 LOAD: AVG 0.327712 MAX 0.345106 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78604.8 LDB: =============== DONE WITH MIGRATION ================ 78604.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47164500 203.264 -51.9862 113.38 -51.9862 293.758 394.492 113.38 394.492 -0.872471 GPRESSURE: 47164500 357.821 -138.101 291.941 -21.7762 290.957 377.281 149.801 330.412 -143.306 PRESSAVG: 47164500 -27.3732 -7.16809 12.2597 -7.16809 15.1818 27.7193 12.2597 27.7193 -22.4125 GPRESSAVG: 47164500 -27.3292 -7.60141 14.3105 -6.59652 15.2784 27.7441 11.2371 27.2134 -24.4373 TIMING: 47164500 CPU: 78605.6, 0.00922048/step Wall: 78605.6, 0.00922047/step, 7.2624 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47164500 1887.2414 10542.5068 6853.6012 77.7208 -81637.4233 480.2002 0.0000 0.0000 24440.1738 -37355.9791 310.5889 -61796.1528 -37181.3335 308.7182 165.3831 168.4903 348695.0362 -11.5346 -12.1627 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 248.059 144.156 312.963 144.156 -187.666 363.662 312.963 363.662 178.746 GPRESSURE: 47165000 313.892 141.015 125.528 73.1858 -190.161 448.795 333.979 484.518 164.1 PRESSAVG: 47165000 -48.7787 17.0129 -9.98165 17.0129 30.4482 20.8389 -9.98165 20.8389 7.25818 GPRESSAVG: 47165000 -49.0118 16.0519 -11.3582 17.3122 29.58 22.0942 -8.93036 22.8732 7.23139 TIMING: 47165000 CPU: 78610.2, 0.00921078/step Wall: 78610.2, 0.00921078/step, 7.25349 hours remaining, 3932.718750 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: 47165000 1899.2752 10219.8224 6860.0551 83.6779 -81369.8439 736.4507 0.0000 0.0000 24403.3746 -37167.1881 310.1213 -61570.5627 -36987.3046 309.9663 79.7129 95.9436 350376.7878 -3.6908 -4.0668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47165000 PRESSURE: 47165500 -200.441 -272.888 291.691 -272.888 255.947 278.892 291.691 278.892 326.708 GPRESSURE: 47165500 -115.272 -201.374 283.257 -265.891 243.493 240.492 191.939 171.063 335.678 PRESSAVG: 47165500 -24.7927 33.641 -5.73752 33.641 7.80463 15.6996 -5.73752 15.6996 4.40263 GPRESSAVG: 47165500 -25.6076 33.091 -6.84125 34.1531 10.5386 16.0004 -7.05127 13.4002 4.05593 TIMING: 47165500 CPU: 78614.9, 0.00937669/step Wall: 78614.9, 0.00937669/step, 7.38284 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47165500 1917.2503 10298.9310 6869.4303 93.0048 -81466.8891 571.7747 0.0000 0.0000 24342.3911 -37374.1070 309.3463 -61716.4981 -37195.2790 308.8967 127.4046 154.6329 351131.6504 -4.1951 -3.6710 LDB: ============= START OF LOAD BALANCING ============== 78619.2 LDB: ============== END OF LOAD BALANCING =============== 78619.2 LDB: =============== DONE WITH MIGRATION ================ 78619.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78619.6 LDB: Largest compute 3083 load 0.045087 is 13.7% of average load 0.328216 LDB: Average compute 0.011211 is 3.4% of average load 0.328216 LDB: TIME 78619.6 LOAD: AVG 0.328216 MAX 0.354925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78619.6 LOAD: AVG 0.328216 MAX 0.354925 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78619.6 LOAD: AVG 0.328216 MAX 0.34604 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78619.6 LDB: =============== DONE WITH MIGRATION ================ 78619.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47166000 87.0887 179.748 156.625 179.748 -269.189 -124.1 156.625 -124.1 -246.85 GPRESSURE: 47166000 218.781 252.87 5.93835 149.362 -271.947 -194.231 203.642 -182.193 -295.565 PRESSAVG: 47166000 -52.8381 54.0194 -16.2701 54.0194 25.7894 -30.5709 -16.2701 -30.5709 -19.7656 GPRESSAVG: 47166000 -54.0074 55.8939 -15.5488 52.9998 26.354 -31.1867 -17.4835 -29.0071 -20.3014 TIMING: 47166000 CPU: 78619.5, 0.00927233/step Wall: 78619.5, 0.00927233/step, 7.29939 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47166000 1917.4262 10310.9681 6832.8587 89.1195 -81238.3973 616.5073 0.0000 0.0000 24252.2575 -37219.2599 308.2008 -61471.5174 -37042.0951 309.3173 -142.9834 -116.2437 350691.3874 -15.6048 -15.9849 PRESSURE: 47166500 -333.716 163.483 121.709 163.483 330.64 -172.147 121.709 -172.147 172.249 GPRESSURE: 47166500 -292.583 214.084 43.0163 179.046 291.293 -222.93 100.933 64.1314 217.346 PRESSAVG: 47166500 -42.3941 -10.5795 -27.4697 -10.5795 89.2955 -38.0388 -27.4697 -38.0388 20.9767 GPRESSAVG: 47166500 -42.1418 -12.0087 -28.054 -9.24072 86.5162 -37.0492 -26.6334 -39.1754 22.3501 TIMING: 47166500 CPU: 78624.2, 0.00929049/step Wall: 78624.2, 0.00929049/step, 7.31239 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47166500 1890.8101 10482.3786 6823.3742 91.3554 -81525.1848 649.2784 0.0000 0.0000 24367.4598 -37220.5283 309.6649 -61587.9881 -37040.7958 308.8271 56.3908 72.0187 350851.5471 22.6260 22.2415 PRESSURE: 47167000 -244.155 -184.229 317.074 -184.229 164.121 -664.597 317.074 -664.597 450.14 GPRESSURE: 47167000 -132.681 -113.372 285.788 -256.571 258.259 -591.072 266.957 -665.516 265.192 PRESSAVG: 47167000 -13.5555 49.7974 0.75185 49.7974 -59.9027 -42.826 0.75185 -42.826 7.11835 GPRESSAVG: 47167000 -14.3448 50.6356 0.989278 49.1789 -59.5203 -44.4739 -0.505649 -41.6487 5.76585 TIMING: 47167000 CPU: 78628.8, 0.00920692/step Wall: 78628.8, 0.00920692/step, 7.24533 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47167000 1893.5542 10540.2609 6873.6047 93.6953 -81751.9487 714.1964 0.0000 0.0000 24282.8695 -37353.7676 308.5899 -61636.6371 -37177.3351 309.2385 123.3688 130.2568 350092.4084 -22.1133 -22.6998 LDB: ============= START OF LOAD BALANCING ============== 78634 LDB: ============== END OF LOAD BALANCING =============== 78634 LDB: =============== DONE WITH MIGRATION ================ 78634 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78634.4 LDB: Largest compute 454 load 0.047291 is 14.4% of average load 0.328299 LDB: Average compute 0.011213 is 3.4% of average load 0.328299 LDB: TIME 78634.4 LOAD: AVG 0.328299 MAX 0.355325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78634.4 LOAD: AVG 0.328299 MAX 0.355325 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78634.4 LOAD: AVG 0.328299 MAX 0.346115 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78634.4 LDB: =============== DONE WITH MIGRATION ================ 78634.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47167500 271.205 -67.2067 455.768 -67.2067 625.521 437.67 455.768 437.67 85.6282 GPRESSURE: 47167500 442.075 12.8083 517.434 -176.67 443.891 472.182 376.718 608.396 153.641 PRESSAVG: 47167500 -31.2132 59.236 7.23762 59.236 37.114 16.3772 7.23762 16.3772 -2.02732 GPRESSAVG: 47167500 -30.2959 58.1849 8.29252 57.8188 36.6208 15.468 8.54973 15.0352 -1.46775 TIMING: 47167500 CPU: 78633.4, 0.00928775/step Wall: 78633.4, 0.00928776/step, 7.30766 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47167500 1924.4153 10444.6037 6877.3553 99.8435 -81823.5268 828.8832 0.0000 0.0000 24468.5772 -37179.8486 310.9499 -61648.4258 -37005.0075 309.5683 327.4516 346.5356 350320.1628 1.2912 1.6190 PRESSURE: 47168000 -178.629 431.083 -505.909 431.083 255.2 245.119 -505.909 245.119 152.533 GPRESSURE: 47168000 -117.998 294.204 -524.36 231.874 363.607 286.883 -206.203 218.184 75.4133 PRESSAVG: 47168000 -80.8121 31.3063 -10.276 31.3063 50.156 -33.8149 -10.276 -33.8149 -23.3809 GPRESSAVG: 47168000 -81.7158 31.2395 -8.55346 31.2508 50.4385 -33.133 -11.8342 -35.4404 -23.5426 TIMING: 47168000 CPU: 78638, 0.00919712/step Wall: 78638, 0.00919712/step, 7.23506 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47168000 1940.4864 10445.8668 6898.9762 103.4143 -81436.9523 585.4546 0.0000 0.0000 24585.5341 -36877.2198 312.4362 -61462.7540 -36699.4339 311.1251 76.3679 107.0073 350137.2596 -18.0123 -18.2733 PRESSURE: 47168500 -153.618 134.677 72.0738 134.677 -434.508 -23.3365 72.0738 -23.3365 67.1946 GPRESSURE: 47168500 -137.648 184.573 258.189 120.09 -482.748 38.0705 -61.7055 -213.524 134.698 PRESSAVG: 47168500 -9.37261 67.8904 -40.4859 67.8904 49.3453 28.8762 -40.4859 28.8762 -4.05467 GPRESSAVG: 47168500 -9.86718 68.0813 -41.6021 66.5257 50.1524 26.9855 -40.7033 26.9226 -4.87561 TIMING: 47168500 CPU: 78642.7, 0.00924287/step Wall: 78642.7, 0.00924287/step, 7.26977 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47168500 1890.9894 10522.7680 6914.2879 90.6943 -81414.6557 592.2046 0.0000 0.0000 24281.7358 -37121.9757 308.5755 -61403.7114 -36948.8536 311.1974 -173.6438 -161.8990 351551.8283 11.9727 11.8032 LDB: ============= START OF LOAD BALANCING ============== 78648.8 LDB: ============== END OF LOAD BALANCING =============== 78648.8 LDB: =============== DONE WITH MIGRATION ================ 78648.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78649.2 LDB: Largest compute 798 load 0.044865 is 13.7% of average load 0.327815 LDB: Average compute 0.011236 is 3.4% of average load 0.327815 LDB: TIME 78649.2 LOAD: AVG 0.327815 MAX 0.352649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78649.2 LOAD: AVG 0.327815 MAX 0.352649 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78649.2 LOAD: AVG 0.327815 MAX 0.345597 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78649.2 LDB: =============== DONE WITH MIGRATION ================ 78649.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47169000 -316.807 -53.354 -403.649 -53.354 -12.4964 169.937 -403.649 169.937 334.61 GPRESSURE: 47169000 -325.958 -165.129 -316.231 39.7032 168.317 -0.337065 -496.582 256.829 251.257 PRESSAVG: 47169000 -31.935 62.9 -16.8274 62.9 -21.02 -13.8871 -16.8274 -13.8871 2.85192 GPRESSAVG: 47169000 -30.4643 62.134 -17.7314 65.0537 -22.5142 -11.6003 -17.5938 -13.4017 3.94508 TIMING: 47169000 CPU: 78647.3, 0.00926706/step Wall: 78647.3, 0.00926706/step, 7.28751 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47169000 1927.5035 10411.3608 6825.8542 74.4535 -81252.7211 504.2747 0.0000 0.0000 24445.9766 -37063.2977 310.6627 -61509.2743 -36886.4187 310.3830 1.7690 31.2052 350711.9078 -16.7010 -16.3445 PRESSURE: 47169500 -79.014 -52.2514 36.5107 -52.2514 -355.391 302.125 36.5107 302.125 -261.03 GPRESSURE: 47169500 -3.83095 21.3706 199.907 91.5997 -284.874 283.101 70.2017 290.826 -316.199 PRESSAVG: 47169500 -62.9142 71.5915 -52.6721 71.5915 57.6518 35.2308 -52.6721 35.2308 16.766 GPRESSAVG: 47169500 -64.2087 72.4215 -52.8427 74.3678 58.6659 33.6087 -54.1667 35.0839 16.7781 TIMING: 47169500 CPU: 78651.9, 0.00922714/step Wall: 78651.9, 0.00922714/step, 7.25484 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47169500 1942.4554 10578.2509 6859.7619 87.5319 -81065.1235 397.1425 0.0000 0.0000 24459.8943 -36740.0865 310.8395 -61199.9808 -36574.2729 311.1745 -231.8119 -201.6345 349975.8148 3.8345 3.7451 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 -150.245 16.1505 52.3342 16.1505 140.748 436.689 52.3342 436.689 -449.614 GPRESSURE: 47170000 26.7224 -70.591 -74.3862 -14.0634 12.9826 374.103 271.272 534.784 -470.731 PRESSAVG: 47170000 -62.721 70.673 -7.15521 70.673 100.902 31.093 -7.15521 31.093 -25.1415 GPRESSAVG: 47170000 -64.4423 70.5354 -7.76177 69.8227 101.072 31.8698 -8.05433 30.5506 -23.4099 TIMING: 47170000 CPU: 78656.5, 0.00921676/step Wall: 78656.5, 0.00921676/step, 7.2454 hours remaining, 3932.718750 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: 47170000 1976.0395 10438.6747 6836.5407 104.8826 -81597.3432 750.3885 0.0000 0.0000 24483.8007 -37007.0165 311.1433 -61490.8172 -36831.3345 311.0048 -153.0370 -143.6754 349232.6815 4.3466 4.4065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47170000 PRESSURE: 47170500 461.469 -157.612 -76.7257 -157.612 149.804 75.1883 -76.7257 75.1883 63.0734 GPRESSURE: 47170500 323.507 -133.073 27.9959 -40.1561 226.369 90.2037 -95.4905 -43.8507 152.752 PRESSAVG: 47170500 -14.7592 67.7252 -69.5696 67.7252 43.6192 35.5384 -69.5696 35.5384 -4.85895 GPRESSAVG: 47170500 -14.2584 66.6423 -68.5942 66.4254 43.2126 36.7123 -69.4374 34.6211 -4.52485 TIMING: 47170500 CPU: 78661.2, 0.00931021/step Wall: 78661.2, 0.00931021/step, 7.31756 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47170500 1883.1478 10441.9789 6843.8655 92.9040 -81210.0274 559.2365 0.0000 0.0000 24488.6939 -36900.2008 311.2055 -61388.8947 -36724.3790 311.6489 224.7821 234.2091 350527.6570 8.0003 8.1431 LDB: ============= START OF LOAD BALANCING ============== 78663.6 LDB: ============== END OF LOAD BALANCING =============== 78663.6 LDB: =============== DONE WITH MIGRATION ================ 78663.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78664 LDB: Largest compute 1184 load 0.044312 is 13.5% of average load 0.327082 LDB: Average compute 0.011186 is 3.4% of average load 0.327082 LDB: TIME 78664 LOAD: AVG 0.327082 MAX 0.351345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78664 LOAD: AVG 0.327082 MAX 0.351345 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78664 LOAD: AVG 0.327082 MAX 0.344806 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78664 LDB: =============== DONE WITH MIGRATION ================ 78664 Info: useSync: 1 useProxySync: 0 PRESSURE: 47171000 -109.332 197.479 -176.314 197.479 787.683 -60.5738 -176.314 -60.5738 67.2908 GPRESSURE: 47171000 29.7439 24.3031 -191.625 328.871 718.13 -74.1082 -117.903 88.1299 70.1408 PRESSAVG: 47171000 -62.7075 11.184 -0.63894 11.184 35.4001 -25.1238 -0.63894 -25.1238 -9.88316 GPRESSAVG: 47171000 -63.6011 11.7646 -1.79161 13.0199 35.3808 -26.0362 0.551223 -22.793 -8.97421 TIMING: 47171000 CPU: 78665.8, 0.00926255/step Wall: 78665.8, 0.00926255/step, 7.27882 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47171000 1861.7962 10463.7173 6904.2936 83.9778 -81378.8761 578.1515 0.0000 0.0000 24410.5250 -37076.4148 310.2121 -61486.9398 -36896.5091 309.9812 248.5470 272.6714 350309.6210 -12.3968 -12.3982 PRESSURE: 47171500 -164.304 14.5898 -198.428 14.5898 -194.399 -97.0124 -198.428 -97.0124 218.326 GPRESSURE: 47171500 -195.43 70.3998 -161.93 85.3243 -198.855 -163.836 -81.383 -171.567 279.413 PRESSAVG: 47171500 55.0052 22.8427 -3.57693 22.8427 -27.3595 -8.46306 -3.57693 -8.46306 -25.8908 GPRESSAVG: 47171500 54.1676 23.4245 -2.59615 22.8452 -29.4536 -6.59554 -4.94613 -9.99717 -26.2522 TIMING: 47171500 CPU: 78670.4, 0.00918131/step Wall: 78670.4, 0.00918131/step, 7.2137 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47171500 1907.7167 10368.6804 6833.7863 82.0519 -81543.3721 721.7289 0.0000 0.0000 24136.5148 -37492.8930 306.7300 -61629.4078 -37327.3031 309.5751 -46.7923 -38.2907 352167.6792 0.5850 -0.5127 PRESSURE: 47172000 286.718 61.9298 -77.8067 61.9298 142.577 282.776 -77.8067 282.776 105.56 GPRESSURE: 47172000 315.048 8.67184 -131.013 73.7615 192.345 220.612 56.1829 304.247 84.3305 PRESSAVG: 47172000 -21.5179 30.5184 -37.6918 30.5184 -38.7841 -4.79465 -37.6918 -4.79465 -15.0308 GPRESSAVG: 47172000 -20.7292 30.4684 -38.2888 28.9695 -37.9108 -3.10182 -36.2983 -6.92457 -16.3384 TIMING: 47172000 CPU: 78675, 0.00921368/step Wall: 78675, 0.00921367/step, 7.23785 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47172000 1887.9921 10441.5131 6855.0547 98.4763 -81596.5719 800.1853 0.0000 0.0000 24232.8376 -37280.5129 307.9541 -61513.3505 -37100.4102 308.4665 178.2850 197.2411 350585.7349 -25.1109 -24.9928 LDB: ============= START OF LOAD BALANCING ============== 78678.4 LDB: ============== END OF LOAD BALANCING =============== 78678.4 LDB: =============== DONE WITH MIGRATION ================ 78678.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78678.8 LDB: Largest compute 798 load 0.046043 is 14.0% of average load 0.328922 LDB: Average compute 0.011247 is 3.4% of average load 0.328922 LDB: TIME 78678.8 LOAD: AVG 0.328922 MAX 0.357448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78678.8 LOAD: AVG 0.328922 MAX 0.357448 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78678.8 LOAD: AVG 0.328922 MAX 0.34641 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78678.8 LDB: =============== DONE WITH MIGRATION ================ 78678.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47172500 -63.696 -38.7128 67.9794 -38.7128 -332.033 -385.669 67.9794 -385.669 407.581 GPRESSURE: 47172500 109.75 -40.2364 44.5774 4.01416 -523.925 -361.839 -93.6007 -281.069 435.968 PRESSAVG: 47172500 -0.509923 74.3505 -9.6615 74.3505 -20.2785 -44.3203 -9.6615 -44.3203 7.27076 GPRESSAVG: 47172500 -0.0691981 71.8948 -8.86574 75.3256 -19.4968 -45.5576 -9.22806 -43.6759 5.79321 TIMING: 47172500 CPU: 78679.6, 0.00921951/step Wall: 78679.6, 0.00921952/step, 7.24116 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47172500 1830.0004 10484.0118 6884.0842 77.0514 -81602.3015 651.1948 0.0000 0.0000 24341.1697 -37334.7892 309.3308 -61675.9588 -37152.4888 310.1618 3.9506 7.2643 350347.0398 -4.5059 -4.5909 PRESSURE: 47173000 -155.92 -221.016 44.0629 -221.016 -0.0343046 289.303 44.0629 289.303 41.9081 GPRESSURE: 47173000 91.5482 -93.4417 23.0744 18.7199 -86.9436 248.972 -100.385 326.856 -32.7262 PRESSAVG: 47173000 -17.6258 21.1848 34.6483 21.1848 52.5485 -1.18689 34.6483 -1.18689 22.2187 GPRESSAVG: 47173000 -17.5763 21.3466 34.2645 22.4811 50.0845 -1.50743 34.1874 -4.0285 23.2946 TIMING: 47173000 CPU: 78684.2, 0.00924366/step Wall: 78684.2, 0.00924366/step, 7.25884 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47173000 1896.4120 10415.8326 6880.5700 86.0553 -81660.6739 602.6147 0.0000 0.0000 24441.3477 -37337.8415 310.6038 -61779.1892 -37158.9157 309.1599 -38.0153 -9.3739 348593.6844 19.0471 18.6009 PRESSURE: 47173500 -41.8745 -81.6766 -582.577 -81.6766 -60.8298 -308.161 -582.577 -308.161 -396.928 GPRESSURE: 47173500 -25.9313 -145.868 -569.225 56.5684 -126.552 -274.214 -566.131 -318.422 -294.1 PRESSAVG: 47173500 -12.012 -19.0006 -41.8244 -19.0006 21.5873 12.8411 -41.8244 12.8411 7.31113 GPRESSAVG: 47173500 -11.5755 -17.4038 -42.2397 -20.3237 21.8067 15.3865 -39.7918 14.6937 8.80656 TIMING: 47173500 CPU: 78688.8, 0.009225/step Wall: 78688.8, 0.009225/step, 7.24291 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47173500 1923.2995 10341.3437 6875.5788 91.1834 -81372.8789 485.8373 0.0000 0.0000 24477.8912 -37177.7450 311.0682 -61655.6362 -36992.2239 309.8399 -166.5440 -148.8609 350434.4201 5.6288 6.3459 LDB: ============= START OF LOAD BALANCING ============== 78693.1 LDB: ============== END OF LOAD BALANCING =============== 78693.1 LDB: =============== DONE WITH MIGRATION ================ 78693.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78693.5 LDB: Largest compute 3083 load 0.048460 is 14.8% of average load 0.327020 LDB: Average compute 0.011217 is 3.4% of average load 0.327020 LDB: TIME 78693.5 LOAD: AVG 0.32702 MAX 0.356004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78693.5 LOAD: AVG 0.32702 MAX 0.356004 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78693.5 LOAD: AVG 0.32702 MAX 0.344582 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78693.5 LDB: =============== DONE WITH MIGRATION ================ 78693.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47174000 515.12 -113.55 92.9725 -113.55 280.563 450.805 92.9725 450.805 253.525 GPRESSURE: 47174000 437.524 -232.469 95.4671 -91.2164 299.747 457.411 -53.1921 359.142 375.276 PRESSAVG: 47174000 -3.67753 -6.86045 -36.5769 -6.86045 61.7957 9.42552 -36.5769 9.42552 -6.7703 GPRESSAVG: 47174000 -4.46998 -6.54745 -36.5617 -3.61828 63.1958 8.63382 -35.0005 8.678 -7.41907 TIMING: 47174000 CPU: 78693.5, 0.00926966/step Wall: 78693.5, 0.00926966/step, 7.27669 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47174000 1883.7386 10510.2949 6893.3840 81.8613 -81208.3363 516.6385 0.0000 0.0000 24406.2899 -36916.1289 310.1583 -61322.4189 -36743.1489 309.9051 349.7357 370.8489 350771.2585 17.1160 17.1023 PRESSURE: 47174500 5.71484 -33.4787 37.5872 -33.4787 -430.199 45.0978 37.5872 45.0978 -130.178 GPRESSURE: 47174500 -18.7828 27.3685 185.538 33.1265 -399.423 12.9571 -32.4593 15.4214 -60.606 PRESSAVG: 47174500 12.8546 7.95341 13.1182 7.95341 40.171 -8.91865 13.1182 -8.91865 8.84713 GPRESSAVG: 47174500 11.9825 8.06129 12.4956 7.62176 38.6922 -7.63189 11.2935 -7.33199 7.21607 TIMING: 47174500 CPU: 78698.1, 0.00929436/step Wall: 78698.1, 0.00929436/step, 7.29478 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47174500 1876.7014 10423.4308 6855.8862 101.6607 -81097.9957 318.9202 0.0000 0.0000 24553.5933 -36967.8033 312.0303 -61521.3965 -36786.8264 310.5084 -184.8875 -159.6039 350449.2167 20.6242 19.2969 PRESSURE: 47175000 -427.99 -226.237 -212.15 -226.237 800.213 56.5625 -212.15 56.5625 -889.585 GPRESSURE: 47175000 -276.919 -176.156 -214.53 -232.396 776.569 -39.3698 33.5871 7.86368 -948.059 PRESSAVG: 47175000 45.9264 96.0848 -16.8704 96.0848 -19.5099 -42.5764 -16.8704 -42.5764 -14.1694 GPRESSAVG: 47175000 45.4908 95.9126 -17.7407 95.3433 -18.6952 -43.2987 -16.142 -43.2871 -16.0615 TIMING: 47175000 CPU: 78702.8, 0.0092936/step Wall: 78702.8, 0.0092936/step, 7.29289 hours remaining, 3932.718750 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: 47175000 1902.7084 10455.3725 6857.5341 101.2521 -81918.2143 851.3647 0.0000 0.0000 24465.7236 -37284.2589 310.9136 -61749.9826 -37108.4493 309.5778 -172.4541 -149.4699 347593.9954 4.0824 3.5780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47175000 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 LDB: ============= START OF LOAD BALANCING ============== 78708 LDB: ============== END OF LOAD BALANCING =============== 78708 LDB: =============== DONE WITH MIGRATION ================ 78708 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78708.4 LDB: Largest compute 3083 load 0.045013 is 13.7% of average load 0.329370 LDB: Average compute 0.011221 is 3.4% of average load 0.329370 LDB: TIME 78708.4 LOAD: AVG 0.32937 MAX 0.350606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78708.4 LOAD: AVG 0.32937 MAX 0.350606 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78708.4 LOAD: AVG 0.32937 MAX 0.347128 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78708.4 LDB: =============== DONE WITH MIGRATION ================ 78708.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47175500 196.864 -161.985 247.378 -161.985 -98.6782 -134.136 247.378 -134.136 -491.757 GPRESSURE: 47175500 270.083 -122.223 195.546 -55.8599 7.93974 -49.2517 108.509 -158.812 -648.047 PRESSAVG: 47175500 -64.1877 64.2928 27.0123 64.2928 -14.0213 21.5958 27.0123 21.5958 -8.82674 GPRESSAVG: 47175500 -61.6292 63.2338 27.7839 63.141 -12.0468 20.7234 27.7776 22.3629 -9.39037 TIMING: 47175500 CPU: 78707.4, 0.00929208/step Wall: 78707.4, 0.00929208/step, 7.29041 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47175500 1914.5722 10378.1288 6812.2060 87.6069 -81600.2732 577.3550 0.0000 0.0000 24532.1365 -37298.2678 311.7576 -61830.4043 -37127.4671 309.6803 -131.1903 -123.3412 349655.3040 -29.0119 -27.6888 PRESSURE: 47176000 -388.262 -77.1227 -74.7268 -77.1227 -282.927 136.518 -74.7268 136.518 -746.682 GPRESSURE: 47176000 -275.603 -82.4455 -122.151 9.66929 -323.779 55.3226 -95.9345 7.20561 -735.393 PRESSAVG: 47176000 49.4117 25.9996 56.4111 25.9996 -35.1465 -51.0003 56.4111 -51.0003 3.09463 GPRESSAVG: 47176000 47.7323 26.6503 54.8903 25.8561 -33.1337 -49.7749 56.4579 -48.7726 2.56279 TIMING: 47176000 CPU: 78712, 0.00925329/step Wall: 78712, 0.00925329/step, 7.25869 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47176000 1933.1871 10402.4369 6884.1058 83.6191 -81331.5179 646.8592 0.0000 0.0000 24033.6510 -37347.6588 305.4228 -61381.3098 -37177.8420 308.3273 -472.6234 -444.9246 351182.4288 5.7866 5.7205 PRESSURE: 47176500 -576.778 -308.657 -30.9128 -308.657 -117.262 125.983 -30.9128 125.983 -568.404 GPRESSURE: 47176500 -459.58 -160.93 -45.7381 -284.246 -191.737 149.412 61.84 35.8257 -571.99 PRESSAVG: 47176500 42.9001 -3.91227 -16.7887 -3.91227 -45.8075 -47.1439 -16.7887 -47.1439 -13.3987 GPRESSAVG: 47176500 42.945 -5.4637 -15.5087 -5.01859 -47.0318 -46.0531 -15.6757 -47.4401 -13.4388 TIMING: 47176500 CPU: 78716.7, 0.00925514/step Wall: 78716.7, 0.00925514/step, 7.25886 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47176500 1883.2524 10437.8019 6863.3099 82.7727 -81620.8214 691.9958 0.0000 0.0000 24293.5987 -37368.0901 308.7262 -61661.6888 -37190.4018 307.8577 -420.8144 -407.7691 350995.1958 -5.4354 -5.8419 LDB: ============= START OF LOAD BALANCING ============== 78722.8 LDB: ============== END OF LOAD BALANCING =============== 78722.8 LDB: =============== DONE WITH MIGRATION ================ 78722.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78723.2 LDB: Largest compute 3083 load 0.044933 is 13.7% of average load 0.328627 LDB: Average compute 0.011219 is 3.4% of average load 0.328627 LDB: TIME 78723.2 LOAD: AVG 0.328627 MAX 0.358025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78723.2 LOAD: AVG 0.328627 MAX 0.358025 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78723.2 LOAD: AVG 0.328627 MAX 0.346409 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78723.2 LDB: =============== DONE WITH MIGRATION ================ 78723.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47177000 67.5117 -293.361 64.6427 -293.361 -725.159 -225.674 64.6427 -225.674 802.994 GPRESSURE: 47177000 136.159 -404.797 -62.1888 -206.867 -655.269 -180.363 6.05098 -153.265 746.415 PRESSAVG: 47177000 1.01473 8.65391 43.7417 8.65391 -34.8732 -39.2676 43.7417 -39.2676 3.12377 GPRESSAVG: 47177000 -1.06294 9.91456 41.9647 7.95923 -34.9953 -38.4065 44.3808 -38.2163 3.19269 TIMING: 47177000 CPU: 78721.3, 0.00922789/step Wall: 78721.3, 0.00922789/step, 7.2362 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47177000 1893.7597 10467.5231 6859.0013 94.2816 -81608.6061 731.5000 0.0000 0.0000 24139.1376 -37423.4028 306.7633 -61562.5403 -37255.3180 308.7723 48.4488 75.7684 350151.0021 -10.2449 -10.9552 PRESSURE: 47177500 93.874 15.9234 -24.2874 15.9234 -472.032 -200.967 -24.2874 -200.967 -250.831 GPRESSURE: 47177500 -62.1372 60.143 -122.743 116.978 -350.555 -72.9464 -63.3 -211.514 -221.647 PRESSAVG: 47177500 -4.48603 -44.1214 -7.73607 -44.1214 -4.00201 -42.9922 -7.73607 -42.9922 -4.96685 GPRESSAVG: 47177500 -4.01479 -45.6916 -5.67273 -42.7789 -3.54045 -41.3189 -7.5841 -41.6152 -4.5402 TIMING: 47177500 CPU: 78725.9, 0.00925508/step Wall: 78725.9, 0.00925508/step, 7.25624 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47177500 1865.7371 10351.1739 6829.8078 93.4004 -81181.4121 359.6363 0.0000 0.0000 24228.1579 -37453.4986 307.8946 -61681.6565 -37276.2454 308.6440 -209.6631 -211.4463 349784.9311 -4.4850 -4.0318 PRESSURE: 47178000 74.5553 -37.8358 235.125 -37.8358 -124.911 -75.2407 235.125 -75.2407 -385.405 GPRESSURE: 47178000 34.051 -30.752 209.738 95.6426 -48.0893 -167.925 422.672 171.769 -360.617 PRESSAVG: 47178000 8.44735 12.1162 -14.995 12.1162 -2.50476 -35.1966 -14.995 -35.1966 42.8433 GPRESSAVG: 47178000 7.46499 10.8579 -14.0178 12.5804 -2.53766 -37.2578 -15.9894 -35.9962 42.1752 TIMING: 47178000 CPU: 78730.5, 0.00921341/step Wall: 78730.5, 0.00921341/step, 7.22229 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47178000 1904.6602 10345.3423 6926.4692 110.8486 -81547.3731 559.0420 0.0000 0.0000 24039.5451 -37661.4658 305.4977 -61701.0109 -37489.5622 307.8700 -145.2538 -124.8852 349407.3870 16.2619 15.7009 PRESSURE: 47178500 -154.642 113.276 57.0792 113.276 -499.252 144.54 57.0792 144.54 -593.075 GPRESSURE: 47178500 -221.498 129.049 8.50656 195.022 -447.691 222.799 -145.825 98.0839 -452.329 PRESSAVG: 47178500 -26.8368 -32.2831 36.6142 -32.2831 18.6327 -14.9553 36.6142 -14.9553 -3.83321 GPRESSAVG: 47178500 -25.9834 -31.9871 35.1407 -31.2267 17.0822 -16.4527 35.5287 -15.2945 -3.25906 TIMING: 47178500 CPU: 78735.1, 0.00923749/step Wall: 78735.1, 0.00923749/step, 7.23988 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47178500 1928.9767 10495.5647 6868.1800 98.3576 -81751.6407 662.4303 0.0000 0.0000 24198.4674 -37499.6640 307.5173 -61698.1314 -37327.4217 308.2099 -415.6565 -373.8396 350387.9592 -4.0124 -4.0534 LDB: ============= START OF LOAD BALANCING ============== 78737.6 LDB: ============== END OF LOAD BALANCING =============== 78737.6 LDB: =============== DONE WITH MIGRATION ================ 78737.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78738 LDB: Largest compute 3083 load 0.045678 is 13.9% of average load 0.329281 LDB: Average compute 0.011234 is 3.4% of average load 0.329281 LDB: TIME 78738 LOAD: AVG 0.329281 MAX 0.356317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78738 LOAD: AVG 0.329281 MAX 0.356317 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78738 LOAD: AVG 0.329281 MAX 0.347103 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78738 LDB: =============== DONE WITH MIGRATION ================ 78738 Info: useSync: 1 useProxySync: 0 PRESSURE: 47179000 -441.511 -10.349 -66.9699 -10.349 31.5978 284.463 -66.9699 284.463 301.369 GPRESSURE: 47179000 -336.919 -41.1109 -43.1262 -129.725 60.2759 69.8558 -271.874 205.216 243.022 PRESSAVG: 47179000 -81.0806 -8.82126 -2.12106 -8.82126 0.123576 -10.7208 -2.12106 -10.7208 -14.1906 GPRESSAVG: 47179000 -81.1087 -8.10293 -3.58271 -11.4069 1.53534 -13.1053 -4.85922 -9.90142 -12.8089 TIMING: 47179000 CPU: 78739.8, 0.00926122/step Wall: 78739.8, 0.00926122/step, 7.2572 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47179000 1894.1071 10414.9619 6878.9832 81.3850 -81339.9950 605.0940 0.0000 0.0000 24087.6043 -37377.8595 306.1084 -61465.4638 -37206.7943 308.6190 -36.1812 -11.2070 349542.7247 -31.7159 -30.7941 PRESSURE: 47179500 -243.492 -246.534 -3.29704 -246.534 179.479 440.534 -3.29704 440.534 -103.708 GPRESSURE: 47179500 -177.306 -247.14 -105.414 -283.609 266.805 531.289 124.021 223.069 -156.21 PRESSAVG: 47179500 4.65449 4.27781 -41.8699 4.27781 23.2909 -26.2354 -41.8699 -26.2354 13.9589 GPRESSAVG: 47179500 5.91239 6.51982 -42.2456 3.42052 23.9736 -26.4193 -39.816 -25.7482 14.5968 TIMING: 47179500 CPU: 78744.4, 0.00928319/step Wall: 78744.4, 0.00928319/step, 7.27312 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47179500 1903.0106 10332.5065 6930.5418 86.8349 -81705.5563 753.7421 0.0000 0.0000 24536.6843 -37162.2361 311.8154 -61698.9204 -36982.3573 309.4358 -55.9068 -22.2369 349947.5545 13.9681 14.8276 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 -147.007 45.5252 -73.082 45.5252 -213.819 113.833 -73.082 113.833 -191.979 GPRESSURE: 47180000 -188.6 38.4247 -249.019 -35.4469 -265.809 233.7 80.3156 294.792 -48.0405 PRESSAVG: 47180000 -23.7962 -83.497 26.7975 -83.497 62.2174 25.7217 26.7975 25.7217 10.9085 GPRESSAVG: 47180000 -23.8102 -83.5008 26.7709 -83.3321 64.1475 23.4502 26.4336 26.4318 11.4025 TIMING: 47180000 CPU: 78749, 0.00924594/step Wall: 78749, 0.00924594/step, 7.24265 hours remaining, 3932.718750 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: 47180000 1926.1651 10343.6453 6872.6571 98.6802 -81457.3362 588.0806 0.0000 0.0000 24464.2839 -37163.8242 310.8953 -61628.1081 -36980.9068 309.7045 -184.2683 -167.4832 351915.7173 16.4433 17.2466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47180000 LDB: ============= START OF LOAD BALANCING ============== 78752.4 LDB: ============== END OF LOAD BALANCING =============== 78752.4 LDB: =============== DONE WITH MIGRATION ================ 78752.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78752.8 LDB: Largest compute 454 load 0.043184 is 13.1% of average load 0.329241 LDB: Average compute 0.011219 is 3.4% of average load 0.329241 LDB: TIME 78752.8 LOAD: AVG 0.329241 MAX 0.351281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78752.8 LOAD: AVG 0.329241 MAX 0.351281 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78752.8 LOAD: AVG 0.329241 MAX 0.347117 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78752.8 LDB: =============== DONE WITH MIGRATION ================ 78752.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47180500 -558.229 73.8971 283.965 73.8971 -332.759 182.522 283.965 182.522 382.39 GPRESSURE: 47180500 -478.31 -51.6306 278.767 122.182 -370.574 102.831 290.24 234.644 443.09 PRESSAVG: 47180500 -12.7109 -30.5605 11.5556 -30.5605 45.2154 -24.6376 11.5556 -24.6376 7.82895 GPRESSAVG: 47180500 -11.293 -32.9916 12.8687 -28.8678 45.9861 -24.9586 10.2788 -24.3348 5.89346 TIMING: 47180500 CPU: 78753.7, 0.00928008/step Wall: 78753.7, 0.00928008/step, 7.2681 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47180500 1890.1492 10426.4993 6863.8780 90.2030 -81753.2456 869.4217 0.0000 0.0000 24199.8535 -37413.2408 307.5349 -61613.0943 -37232.8525 308.6546 -169.5330 -135.2650 349979.0446 13.4445 13.5289 PRESSURE: 47181000 159.933 -322.481 -149.062 -322.481 -339.804 -148.64 -149.062 -148.64 241.865 GPRESSURE: 47181000 224.035 -244.758 -88.6659 -303.1 -434.983 -109.924 12.0705 -165.674 351.027 PRESSAVG: 47181000 13.2919 -34.8652 -2.12247 -34.8652 -6.11409 3.24618 -2.12247 3.24618 3.86363 GPRESSAVG: 47181000 12.1831 -33.9161 -3.55367 -36.545 -6.50144 3.1632 -2.42375 2.43689 4.74088 TIMING: 47181000 CPU: 78758.3, 0.00920023/step Wall: 78758.3, 0.00920023/step, 7.20429 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47181000 1919.2835 10425.7376 6847.0857 97.0232 -81963.4471 847.1165 0.0000 0.0000 24395.9350 -37431.2655 310.0267 -61827.2005 -37248.4135 309.1152 20.6648 46.6932 349020.5456 3.6805 3.4742 PRESSURE: 47181500 -237.568 270.389 2.18915 270.389 304.984 -368.177 2.18915 -368.177 -266.863 GPRESSURE: 47181500 -91.0182 242.263 -26.9609 345.597 359.041 -159.99 108.369 -325.13 -364.022 PRESSAVG: 47181500 -2.92899 -15.8587 3.52697 -15.8587 44.5806 10.1164 3.52697 10.1164 3.01321 GPRESSAVG: 47181500 -2.0833 -14.861 3.68104 -15.1086 44.3307 11.1761 1.85042 10.7144 4.48288 TIMING: 47181500 CPU: 78762.9, 0.00925201/step Wall: 78762.9, 0.00925201/step, 7.24355 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47181500 1910.8678 10359.3257 6880.2030 87.7500 -81494.8259 704.0002 0.0000 0.0000 24499.2256 -37053.4537 311.3393 -61552.6793 -36874.5008 308.7085 -66.4823 -31.9997 349860.6426 14.8883 15.5768 LDB: ============= START OF LOAD BALANCING ============== 78767.2 LDB: ============== END OF LOAD BALANCING =============== 78767.2 LDB: =============== DONE WITH MIGRATION ================ 78767.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78767.6 LDB: Largest compute 3083 load 0.049527 is 15.1% of average load 0.327900 LDB: Average compute 0.011211 is 3.4% of average load 0.327900 LDB: TIME 78767.6 LOAD: AVG 0.3279 MAX 0.353155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78767.6 LOAD: AVG 0.3279 MAX 0.353155 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78767.6 LOAD: AVG 0.3279 MAX 0.345651 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78767.6 LDB: =============== DONE WITH MIGRATION ================ 78767.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47182000 -275.751 -78.2829 -19.5588 -78.2829 106.678 -374.863 -19.5588 -374.863 889.313 GPRESSURE: 47182000 -273.988 -351.459 -53.7009 -67.1625 165.869 -336.873 -188.217 -354.677 893.735 PRESSAVG: 47182000 27.9761 55.3135 -23.157 55.3135 -36.4529 -22.669 -23.157 -22.669 19.1636 GPRESSAVG: 47182000 28.2605 54.5927 -23.2412 57.4087 -37.0286 -22.5012 -22.747 -21.3328 18.3299 TIMING: 47182000 CPU: 78767.5, 0.00924428/step Wall: 78767.5, 0.00924429/step, 7.23622 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47182000 1843.4831 10447.9766 6880.3239 93.1687 -81209.3278 394.1499 0.0000 0.0000 24398.6300 -37151.5956 310.0610 -61550.2256 -36973.0650 310.5816 240.0798 261.8718 351151.0839 3.5623 3.1873 PRESSURE: 47182500 -468.669 -34.99 -45.61 -34.99 -94.2819 253.693 -45.61 253.693 -84.5636 GPRESSURE: 47182500 -491.714 -60.3051 46.5607 17.7131 55.5338 236.527 -269.411 388.375 -163.591 PRESSAVG: 47182500 -18.0597 -19.5329 -71.8291 -19.5329 -2.29444 -45.0412 -71.8291 -45.0412 -3.34151 GPRESSAVG: 47182500 -17.2066 -21.3586 -69.1433 -19.6729 -1.92671 -44.7203 -73.2857 -45.4393 -2.8459 TIMING: 47182500 CPU: 78772.2, 0.0093422/step Wall: 78772.2, 0.0093422/step, 7.31157 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47182500 1896.5870 10502.7464 6873.3209 83.2606 -81166.6224 472.0677 0.0000 0.0000 24301.1010 -37037.5387 308.8216 -61338.6397 -36867.3744 310.7440 -215.8381 -199.9237 352069.7731 -7.8986 -7.3264 PRESSURE: 47183000 -415.502 -197.715 -225.191 -197.715 256.045 -6.28528 -225.191 -6.28528 -435.574 GPRESSURE: 47183000 -275.255 -158.549 -281.714 -451.468 82.9576 68.5863 -325.045 -74.7615 -249.567 PRESSAVG: 47183000 -23.6257 -33.1245 -12.47 -33.1245 9.02648 -5.77482 -12.47 -5.77482 7.38406 GPRESSAVG: 47183000 -22.5446 -33.8929 -13.6964 -34.1098 9.23388 -4.74327 -12.2871 -6.8555 5.03252 TIMING: 47183000 CPU: 78776.8, 0.00929696/step Wall: 78776.8, 0.00929696/step, 7.27487 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47183000 1883.1750 10456.0365 6850.4417 88.1663 -81422.8177 708.0225 0.0000 0.0000 24316.9285 -37120.0473 309.0227 -61436.9758 -36947.5243 310.0144 -198.3436 -147.2880 351681.3273 -2.4050 -2.7594 LDB: ============= START OF LOAD BALANCING ============== 78782.1 LDB: ============== END OF LOAD BALANCING =============== 78782.1 LDB: =============== DONE WITH MIGRATION ================ 78782.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78782.5 LDB: Largest compute 238 load 0.044518 is 13.6% of average load 0.327553 LDB: Average compute 0.011199 is 3.4% of average load 0.327553 LDB: TIME 78782.5 LOAD: AVG 0.327553 MAX 0.357332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78782.5 LOAD: AVG 0.327553 MAX 0.357332 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78782.5 LOAD: AVG 0.327553 MAX 0.34531 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78782.5 LDB: =============== DONE WITH MIGRATION ================ 78782.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47183500 41.1874 41.9517 -158.243 41.9517 -239.403 -172.037 -158.243 -172.037 174.584 GPRESSURE: 47183500 75.8366 -10.4336 -156.489 177.862 -175.648 -145.91 -80.4429 -102.9 203.918 PRESSAVG: 47183500 -33.854 -58.7359 -2.98596 -58.7359 44.7488 -26.5376 -2.98596 -26.5376 5.22823 GPRESSAVG: 47183500 -35.775 -59.6661 -1.62249 -58.1094 44.4692 -27.8669 -5.04964 -24.8822 4.08026 TIMING: 47183500 CPU: 78781.5, 0.00929618/step Wall: 78781.5, 0.00929618/step, 7.27297 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47183500 1834.5887 10356.3707 6835.4308 84.4219 -81708.4769 761.7204 0.0000 0.0000 24555.1072 -37280.8373 312.0495 -61835.9445 -37096.2985 310.0603 -7.8771 34.7023 350691.7281 5.3743 4.2582 PRESSURE: 47184000 297.024 -495.545 -86.2708 -495.545 357.332 -188.226 -86.2708 -188.226 250.956 GPRESSURE: 47184000 294.052 -421.659 -72.3979 -395.43 332.834 -316.136 14.6367 -335.66 286.256 PRESSAVG: 47184000 67.6245 -9.93751 -28.182 -9.93751 -28.6047 -2.21247 -28.182 -2.21247 1.47524 GPRESSAVG: 47184000 67.94 -9.333 -28.2342 -8.60396 -30.6213 -3.53903 -29.3953 -2.12255 0.451185 TIMING: 47184000 CPU: 78786.1, 0.00927684/step Wall: 78786.1, 0.00927684/step, 7.25655 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47184000 1932.6584 10509.4396 6888.0261 91.2919 -81543.4377 699.9090 0.0000 0.0000 24333.1686 -37088.9441 309.2291 -61422.1127 -36905.8839 309.5625 301.7707 304.3805 351668.6399 13.4983 12.5900 PRESSURE: 47184500 230.755 -178.655 -230.03 -178.655 389.581 147.366 -230.03 147.366 644.335 GPRESSURE: 47184500 291.712 -299.278 -188.991 6.30442 340.993 11.1705 -193.814 48.8482 695.354 PRESSAVG: 47184500 -17.1373 -7.01079 28.3552 -7.01079 -18.0431 -3.83524 28.3552 -3.83524 -31.3356 GPRESSAVG: 47184500 -18.1553 -7.93412 29.553 -7.13854 -18.8444 -2.8572 28.8782 -5.17141 -31.7912 TIMING: 47184500 CPU: 78790.7, 0.00922233/step Wall: 78790.7, 0.00922233/step, 7.21263 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47184500 1901.3420 10540.8006 6852.6970 87.2762 -81569.8002 792.5525 0.0000 0.0000 24394.8646 -37000.2675 310.0131 -61395.1320 -36818.6683 310.3072 421.5570 442.6863 350444.3229 -22.1720 -22.9303 LDB: ============= START OF LOAD BALANCING ============== 78796.9 LDB: ============== END OF LOAD BALANCING =============== 78796.9 LDB: =============== DONE WITH MIGRATION ================ 78796.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78797.2 LDB: Largest compute 798 load 0.044000 is 13.4% of average load 0.327734 LDB: Average compute 0.011182 is 3.4% of average load 0.327734 LDB: TIME 78797.2 LOAD: AVG 0.327734 MAX 0.353244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78797.2 LOAD: AVG 0.327734 MAX 0.353244 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78797.2 LOAD: AVG 0.327734 MAX 0.345483 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78797.2 LDB: =============== DONE WITH MIGRATION ================ 78797.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47185000 WRITING COORDINATES TO RESTART FILE AT STEP 47185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47185000 -607.341 -301.237 117.378 -301.237 -818.977 421.947 117.378 421.947 292.581 GPRESSURE: 47185000 -692.209 -419.215 108.134 -316.186 -628.596 381.728 -115.578 349.252 250.134 PRESSAVG: 47185000 -38.9769 -41.0254 36.793 -41.0254 37.7513 37.0632 36.793 37.0632 6.31817 GPRESSAVG: 47185000 -38.4787 -41.4744 37.6918 -41.1889 37.881 37.0647 35.8815 41.4133 5.06897 TIMING: 47185000 CPU: 78795.4, 0.00923703/step Wall: 78795.4, 0.00923703/step, 7.22285 hours remaining, 3932.718750 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: 47185000 1926.2000 10344.9869 6864.1524 106.4014 -81115.8102 453.4002 0.0000 0.0000 24382.1834 -37038.4859 309.8520 -61420.6693 -36854.3686 310.0766 -377.9120 -356.8901 352739.1619 1.6975 1.4904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47185000 PRESSURE: 47185500 393.92 124.403 283.999 124.403 6.21144 261.91 283.999 261.91 59.8483 GPRESSURE: 47185500 503.531 77.93 471.006 207.288 -19.6311 193.518 115.175 226.169 -10.8569 PRESSAVG: 47185500 -63.8327 -31.4372 52.0999 -31.4372 -37.6838 28.0589 52.0999 28.0589 25.6322 GPRESSAVG: 47185500 -64.4573 -31.7524 50.6555 -31.6545 -38.7679 27.034 51.43 27.7589 23.654 TIMING: 47185500 CPU: 78800.1, 0.00952241/step Wall: 78800.1, 0.00952241/step, 7.44468 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47185500 1891.3000 10648.8720 6839.9698 99.9451 -81526.4792 781.7553 0.0000 0.0000 24505.7200 -36758.9172 311.4219 -61264.6371 -36574.0044 311.8120 153.3267 157.6809 352157.2552 -25.2948 -26.5237 PRESSURE: 47186000 331.472 -404.922 156.616 -404.922 -175.807 -134.768 156.616 -134.768 429.294 GPRESSURE: 47186000 213.476 -281.685 138.491 -344.578 -48.1448 -231.645 212.047 -207.073 408.838 PRESSAVG: 47186000 -39.256 -2.32183 26.6631 -2.32183 -4.57577 6.06992 26.6631 6.06992 -47.1952 GPRESSAVG: 47186000 -40.7319 -2.62242 25.4132 -0.110687 -3.53039 6.01883 27.4013 6.48452 -46.4833 TIMING: 47186000 CPU: 78804.7, 0.00914267/step Wall: 78804.7, 0.00914267/step, 7.14652 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47186000 1859.0772 10550.4453 6866.7218 100.2364 -81332.8002 668.9849 0.0000 0.0000 24538.4027 -36748.9319 311.8372 -61287.3346 -36565.0133 312.1228 194.9863 191.3898 350668.6869 -30.3423 -30.2485 PRESSURE: 47186500 -274.175 -205.257 -438.274 -205.257 237.995 270.276 -438.274 270.276 60.3979 GPRESSURE: 47186500 -341.45 -228.277 -348.469 -178.915 245.98 209.223 -309.429 243.734 92.8663 PRESSAVG: 47186500 -30.1629 24.8326 6.26976 24.8326 -17.4285 -71.8028 6.26976 -71.8028 15.3986 GPRESSAVG: 47186500 -30.9904 24.9391 6.754 23.7389 -15.3365 -71.4258 9.53081 -72.9595 14.5207 TIMING: 47186500 CPU: 78809.3, 0.00913034/step Wall: 78809.3, 0.00913034/step, 7.13562 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47186500 1913.1602 10425.9139 6854.8181 94.2955 -81297.7454 692.7463 0.0000 0.0000 24590.4454 -36726.3660 312.4986 -61316.8114 -36541.4378 311.9211 8.0727 -0.8679 350632.2143 -10.7309 -10.6021 LDB: ============= START OF LOAD BALANCING ============== 78811.7 LDB: ============== END OF LOAD BALANCING =============== 78811.7 LDB: =============== DONE WITH MIGRATION ================ 78811.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78812.1 LDB: Largest compute 454 load 0.044384 is 13.5% of average load 0.328169 LDB: Average compute 0.011217 is 3.4% of average load 0.328169 LDB: TIME 78812.1 LOAD: AVG 0.328169 MAX 0.349016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78812.1 LOAD: AVG 0.328169 MAX 0.349016 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78812.1 LOAD: AVG 0.328169 MAX 0.345886 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78812.1 LDB: =============== DONE WITH MIGRATION ================ 78812.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47187000 197.616 218.182 84.5643 218.182 9.38015 350.758 84.5643 350.758 -225.191 GPRESSURE: 47187000 133.486 92.7339 89.401 73.2509 62.8663 259.488 263.193 148.651 -99.6568 PRESSAVG: 47187000 -32.0615 -4.24414 16.9822 -4.24414 50.1687 30.9889 16.9822 30.9889 -4.33081 GPRESSAVG: 47187000 -33.5919 -5.58844 17.8434 -4.26096 51.4595 30.583 14.7343 29.7343 -3.85356 TIMING: 47187000 CPU: 78813.9, 0.0092557/step Wall: 78813.9, 0.0092557/step, 7.2323 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47187000 1916.1325 10541.8775 6909.9094 89.2603 -81747.7795 926.9840 0.0000 0.0000 24321.8237 -37041.7920 309.0849 -61363.6157 -36866.7586 310.7472 -6.0650 32.2318 350574.6831 4.5921 4.6713 PRESSURE: 47187500 22.2626 -139.512 341.232 -139.512 -583.167 -114.747 341.232 -114.747 -283.118 GPRESSURE: 47187500 106.552 -135.873 540.981 -189.258 -545.513 -109.159 226.761 -412.623 -359.755 PRESSAVG: 47187500 9.0531 -2.57284 21.6291 -2.57284 -37.5888 15.9768 21.6291 15.9768 -4.74874 GPRESSAVG: 47187500 8.8456 -2.76824 21.7816 -4.70787 -36.7924 14.9497 22.0668 18.252 -4.31695 TIMING: 47187500 CPU: 78818.5, 0.00923277/step Wall: 78818.5, 0.00923278/step, 7.21311 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47187500 1928.0866 10493.3908 6840.6463 87.7487 -81560.0999 653.5467 0.0000 0.0000 24529.5403 -37027.1406 311.7246 -61556.6809 -36852.8281 310.6048 -281.3405 -266.2383 350521.1000 -11.0948 -10.7546 PRESSURE: 47188000 233.421 -139.617 252.606 -139.617 271.734 -133.805 252.606 -133.805 -83.1242 GPRESSURE: 47188000 222.395 -12.1063 160.515 -254.199 265.427 -121.94 57.2061 -207.477 -7.17796 PRESSAVG: 47188000 54.6882 -22.7732 -16.9772 -22.7732 25.8165 -9.05521 -16.9772 -9.05521 -4.66422 GPRESSAVG: 47188000 54.6613 -23.7662 -17.2061 -21.9434 26.3338 -7.68962 -16.6471 -12.5293 -5.61875 TIMING: 47188000 CPU: 78823.2, 0.00933605/step Wall: 78823.2, 0.00933605/step, 7.29249 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47188000 1884.0505 10372.8788 6876.5837 82.3579 -81513.8634 656.8323 0.0000 0.0000 24481.9710 -37159.1891 311.1201 -61641.1601 -36976.9762 310.3569 140.6769 160.2148 349008.4316 25.2801 25.1254 LDB: ============= START OF LOAD BALANCING ============== 78826.5 LDB: ============== END OF LOAD BALANCING =============== 78826.5 LDB: =============== DONE WITH MIGRATION ================ 78826.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78826.9 LDB: Largest compute 3084 load 0.047596 is 14.5% of average load 0.327848 LDB: Average compute 0.011198 is 3.4% of average load 0.327848 LDB: TIME 78826.9 LOAD: AVG 0.327848 MAX 0.355585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78826.9 LOAD: AVG 0.327848 MAX 0.355585 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78826.9 LOAD: AVG 0.327848 MAX 0.345548 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78826.9 LDB: =============== DONE WITH MIGRATION ================ 78826.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47188500 107.315 -369.622 136.807 -369.622 197.259 342.182 136.807 342.182 613.064 GPRESSURE: 47188500 220.866 -564.098 128.976 -393.984 243.617 237.395 191.548 226.711 495.159 PRESSAVG: 47188500 -59.4766 -16.3416 16.5378 -16.3416 55.3625 17.6597 16.5378 17.6597 5.53117 GPRESSAVG: 47188500 -59.294 -18.1358 17.5031 -17.2511 55.811 16.6301 15.8888 16.9193 4.67813 TIMING: 47188500 CPU: 78827.8, 0.00926945/step Wall: 78827.8, 0.00926945/step, 7.23918 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47188500 1922.2641 10366.3334 6844.3102 83.0694 -81148.0380 516.3339 0.0000 0.0000 24458.2623 -36957.4646 310.8188 -61415.7269 -36772.0688 310.3235 305.8793 319.8803 350684.0962 0.4724 0.3984 PRESSURE: 47189000 164.006 -135.034 488.671 -135.034 172.595 -64.3525 488.671 -64.3525 438.47 GPRESSURE: 47189000 257.174 -205.346 490.652 -27.702 221.449 96.2849 613.764 27.0211 370.613 PRESSAVG: 47189000 -31.7797 6.38729 19.5436 6.38729 7.11475 25.5022 19.5436 25.5022 1.09574 GPRESSAVG: 47189000 -32.7016 7.96889 18.7463 7.03039 9.29428 24.7574 21.7948 25.7855 0.460347 TIMING: 47189000 CPU: 78832.5, 0.0093359/step Wall: 78832.5, 0.0093359/step, 7.28978 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47189000 1862.3147 10381.0438 6861.0578 89.3112 -81681.1471 908.9045 0.0000 0.0000 24530.3234 -37048.1918 311.7345 -61578.5152 -36869.1427 310.2980 258.3571 283.0789 351181.5087 -7.8564 -7.6490 PRESSURE: 47189500 185.673 -122.442 112.301 -122.442 -106.925 -331.169 112.301 -331.169 -191.018 GPRESSURE: 47189500 229.585 -87.4347 -4.86086 -33.1691 -70.2066 -189.012 158.224 -235.848 -195.907 PRESSAVG: 47189500 12.0709 33.192 59.9421 33.192 25.0173 -6.86559 59.9421 -6.86559 -17.312 GPRESSAVG: 47189500 11.853 33.3697 62.996 33.0935 26.7356 -4.28115 57.8434 -5.5711 -16.5209 TIMING: 47189500 CPU: 78837.1, 0.00932064/step Wall: 78837.1, 0.00932064/step, 7.27657 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47189500 1864.7300 10421.3749 6897.4968 91.8608 -81329.4319 629.2338 0.0000 0.0000 24402.6190 -37022.1165 310.1117 -61424.7356 -36845.9843 310.4135 -37.4234 -12.1761 351138.4023 6.5921 7.3559 LDB: ============= START OF LOAD BALANCING ============== 78841.5 LDB: ============== END OF LOAD BALANCING =============== 78841.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78841.5 LDB: ============= START OF LOAD BALANCING ============== 78841.8 LDB: Largest compute 3084 load 0.044506 is 13.6% of average load 0.327578 LDB: Average compute 0.011186 is 3.4% of average load 0.327578 LDB: TIME 78841.8 LOAD: AVG 0.327578 MAX 0.353405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78841.8 LOAD: AVG 0.327578 MAX 0.353405 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78841.8 LOAD: AVG 0.327578 MAX 0.345372 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78841.8 LDB: =============== DONE WITH MIGRATION ================ 78841.8 Info: useSync: 1 useProxySync: 0 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 -365.637 -45.322 14.6304 -45.322 -101.183 45.2828 14.6304 45.2828 -296.031 GPRESSURE: 47190000 -394.55 -127.053 -5.37138 64.3343 139.89 116.941 81.7295 74.2896 -358.996 PRESSAVG: 47190000 -27.0521 -12.3244 -0.530323 -12.3244 35.0855 -38.2787 -0.530323 -38.2787 16.6043 GPRESSAVG: 47190000 -26.8461 -13.7249 -3.21608 -11.4054 35.487 -39.9226 0.343741 -38.0697 16.2276 TIMING: 47190000 CPU: 78841.8, 0.00933405/step Wall: 78841.8, 0.00933405/step, 7.28574 hours remaining, 3932.718750 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: 47190000 1940.8100 10422.1424 6847.4791 91.7210 -81676.5535 771.3223 0.0000 0.0000 24589.4102 -37013.6685 312.4854 -61603.0787 -36839.8499 310.7160 -254.2835 -204.5520 349542.4656 8.2125 8.2895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47190000 PRESSURE: 47190500 445.276 -77.2968 56.0661 -77.2968 309.983 -78.3098 56.0661 -78.3098 40.7088 GPRESSURE: 47190500 417.685 -171.37 2.92184 -109.868 455.028 -1.74168 127.821 -264.788 -13.3557 PRESSAVG: 47190500 -9.0718 -22.6314 -50.5009 -22.6314 24.3365 -25.4115 -50.5009 -25.4115 -19.996 GPRESSAVG: 47190500 -7.71827 -23.7333 -51.1293 -22.8141 24.928 -27.0642 -49.9055 -24.8888 -19.7179 TIMING: 47190500 CPU: 78846.4, 0.00926055/step Wall: 78846.4, 0.00926055/step, 7.22709 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47190500 1903.2386 10567.8330 6855.8809 91.3445 -81618.5911 786.7359 0.0000 0.0000 24688.7279 -36724.8304 313.7476 -61413.5583 -36535.8911 312.1391 265.3226 286.4522 349074.1215 -1.5771 -0.8360 PRESSURE: 47191000 565.073 -153.71 114.447 -153.71 39.1511 -279.906 114.447 -279.906 504.778 GPRESSURE: 47191000 557.008 22.5466 -71.5592 -263.683 176.944 -359.687 135.209 -192.121 432.113 PRESSAVG: 47191000 -20.8149 -30.0357 -31.0749 -30.0357 22.1834 -17.5925 -31.0749 -17.5925 15.5199 GPRESSAVG: 47191000 -19.1068 -30.3602 -28.9033 -29.1088 21.7805 -18.1164 -29.3642 -16.1023 16.5521 TIMING: 47191000 CPU: 78851, 0.00922534/step Wall: 78851, 0.00922534/step, 7.19833 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47191000 1902.5216 10469.5920 6876.2721 99.5832 -81795.5540 846.0780 0.0000 0.0000 24438.5344 -37162.9728 310.5681 -61601.5072 -36981.8002 310.6837 369.6674 388.6881 349823.9078 5.6295 6.4086 LDB: ============= START OF LOAD BALANCING ============== 78856.3 LDB: ============== END OF LOAD BALANCING =============== 78856.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78856.3 LDB: ============= START OF LOAD BALANCING ============== 78856.6 LDB: Largest compute 3083 load 0.046025 is 14.0% of average load 0.328896 LDB: Average compute 0.011247 is 3.4% of average load 0.328896 LDB: TIME 78856.6 LOAD: AVG 0.328896 MAX 0.347539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78856.6 LOAD: AVG 0.328896 MAX 0.347539 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78856.6 LOAD: AVG 0.328896 MAX 0.346544 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78856.7 LDB: =============== DONE WITH MIGRATION ================ 78856.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47191500 -796.322 -41.4562 333.459 -41.4562 646.908 274.362 333.459 274.362 117.161 GPRESSURE: 47191500 -663.036 -94.6238 120.168 -84.6096 459.356 267.775 454.27 169.442 264.439 PRESSAVG: 47191500 16.1252 -13.8796 -4.0108 -13.8796 -9.71659 -24.8076 -4.0108 -24.8076 -29.2915 GPRESSAVG: 47191500 15.5815 -14.3864 -4.86891 -13.3904 -7.022 -25.8784 -4.37128 -26.0772 -28.9594 TIMING: 47191500 CPU: 78855.7, 0.00927445/step Wall: 78855.7, 0.00927445/step, 7.23536 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47191500 1900.9458 10386.4827 6885.9524 87.8910 -81726.2276 767.8027 0.0000 0.0000 24353.1931 -37343.9599 309.4835 -61697.1530 -37165.1497 310.0352 -10.7511 20.2532 349245.2907 -7.6276 -6.8000 PRESSURE: 47192000 137.238 64.3694 -404.358 64.3694 132.945 -474.718 -404.358 -474.718 268.591 GPRESSURE: 47192000 13.6229 46.7375 -513.77 51.21 210.127 -161.168 -384.157 -456.888 322.533 PRESSAVG: 47192000 9.10129 -47.2256 27.0659 -47.2256 -0.660748 -17.7808 27.0659 -17.7808 2.31649 GPRESSAVG: 47192000 10.2626 -47.4129 27.0757 -47.5849 -0.527032 -16.9463 26.7135 -18.8716 2.16896 TIMING: 47192000 CPU: 78860.3, 0.00921729/step Wall: 78860.3, 0.00921729/step, 7.18948 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47192000 1926.0660 10473.1387 6847.9102 87.6555 -81675.7770 608.4716 0.0000 0.0000 24446.2890 -37286.2461 310.6666 -61732.5350 -37107.0567 310.1884 179.5916 182.0944 350283.7317 3.5857 3.9682 PRESSURE: 47192500 740.696 42.1211 110.591 42.1211 -78.0185 95.8816 110.591 95.8816 399.093 GPRESSURE: 47192500 724.631 58.2992 193.01 128.557 73.8707 152.119 190.131 172.365 357.496 PRESSAVG: 47192500 12.4843 16.8297 45.0583 16.8297 -6.15037 -17.2389 45.0583 -17.2389 2.91945 GPRESSAVG: 47192500 14.1562 18.4071 42.9685 19.0566 -5.75854 -16.541 46.2862 -17.7104 2.34105 TIMING: 47192500 CPU: 78864.9, 0.0092212/step Wall: 78864.9, 0.00922121/step, 7.19126 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47192500 1869.4362 10508.9830 6790.6341 86.5657 -81432.1673 666.0728 0.0000 0.0000 24342.5888 -37167.8867 309.3488 -61510.4755 -36987.8597 309.7531 353.9236 385.3324 350127.2262 3.0844 3.5796 LDB: ============= START OF LOAD BALANCING ============== 78871 LDB: ============== END OF LOAD BALANCING =============== 78871 LDB: =============== DONE WITH MIGRATION ================ 78871 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78871.4 LDB: Largest compute 454 load 0.044395 is 13.5% of average load 0.327994 LDB: Average compute 0.011235 is 3.4% of average load 0.327994 LDB: TIME 78871.4 LOAD: AVG 0.327994 MAX 0.350899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78871.4 LOAD: AVG 0.327994 MAX 0.350899 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78871.4 LOAD: AVG 0.327994 MAX 0.345789 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78871.4 LDB: =============== DONE WITH MIGRATION ================ 78871.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47193000 102.356 -191.423 227.557 -191.423 -548.764 82.8056 227.557 82.8056 197.166 GPRESSURE: 47193000 132.273 -332.944 190.83 -6.96359 -407.657 20.466 42.6479 243.195 32.6772 PRESSAVG: 47193000 -39.0597 -22.9218 33.8168 -22.9218 22.944 -6.92929 33.8168 -6.92929 20.2999 GPRESSAVG: 47193000 -39.7635 -21.2106 35.6206 -24.2334 22.0162 -7.05518 33.0985 -6.93574 21.6357 TIMING: 47193000 CPU: 78869.5, 0.00923408/step Wall: 78869.5, 0.00923408/step, 7.20002 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47193000 1935.4790 10392.1022 6906.7454 97.9330 -81483.2881 622.1394 0.0000 0.0000 24464.6178 -37064.2713 310.8995 -61528.8891 -36896.0672 309.8107 -83.0808 -80.9023 349299.0969 1.3947 1.2961 PRESSURE: 47193500 -56.9566 47.5172 333.303 47.5172 -142.395 -91.8354 333.303 -91.8354 95.8385 GPRESSURE: 47193500 -31.0392 -14.2916 330.684 -93.9597 -125.447 -83.7458 327.998 -34.5445 112.401 PRESSAVG: 47193500 -23.9782 2.84242 39.8562 2.84242 36.4412 -20.5089 39.8562 -20.5089 29.9613 GPRESSAVG: 47193500 -23.0027 0.465921 38.9281 4.27754 36.3542 -21.5258 39.3211 -20.0595 29.3363 TIMING: 47193500 CPU: 78874.1, 0.00925819/step Wall: 78874.1, 0.00925819/step, 7.21753 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47193500 1916.7210 10446.4038 6803.6863 82.7569 -81265.7586 576.5794 0.0000 0.0000 24393.4128 -37046.1985 309.9947 -61439.6113 -36875.6360 311.0890 -34.5043 -14.6951 350694.7139 14.1414 14.2293 PRESSURE: 47194000 -479.601 98.4127 -200.187 98.4127 -106.534 164.962 -200.187 164.962 -8.07152 GPRESSURE: 47194000 -454.789 38.8044 -100.161 54.012 124.219 283.892 -213.047 94.925 -186.898 PRESSAVG: 47194000 16.3522 -64.2041 30.1777 -64.2041 79.4302 -27.7963 30.1777 -27.7963 18.5816 GPRESSAVG: 47194000 16.2837 -65.9257 28.4284 -62.1386 81.0076 -27.8698 30.1875 -25.3911 18.5579 TIMING: 47194000 CPU: 78878.7, 0.00921389/step Wall: 78878.7, 0.00921389/step, 7.18172 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47194000 1909.6666 10421.4476 6803.8976 83.1640 -81218.2777 470.4576 0.0000 0.0000 24350.4859 -37179.1586 309.4491 -61529.6444 -37002.7109 310.8384 -198.0688 -172.4892 349209.8461 38.1214 38.6164 PRESSURE: 47194500 -174.195 -183.214 -41.1409 -183.214 -638.525 180.23 -41.1409 180.23 469.984 GPRESSURE: 47194500 -135.606 -92.5262 -86.8164 -53.4502 -559.684 310.528 52.7122 193.613 415.705 PRESSAVG: 47194500 -18.8426 23.4377 -41.2936 23.4377 -23.0437 11.0483 -41.2936 11.0483 -3.56837 GPRESSAVG: 47194500 -21.4021 23.4203 -41.5824 24.8302 -22.6113 10.7794 -40.7039 10.1615 -4.37019 TIMING: 47194500 CPU: 78883.4, 0.0092238/step Wall: 78883.4, 0.0092238/step, 7.18816 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47194500 1969.4335 10377.0698 6826.0476 95.9604 -81100.0936 465.6882 0.0000 0.0000 24243.0718 -37122.8223 308.0841 -61365.8941 -36945.3665 309.9584 -114.2457 -93.1949 350099.7210 -15.1516 -16.1279 LDB: ============= START OF LOAD BALANCING ============== 78885.8 LDB: ============== END OF LOAD BALANCING =============== 78885.8 LDB: =============== DONE WITH MIGRATION ================ 78885.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78886.2 LDB: Largest compute 3083 load 0.045553 is 13.8% of average load 0.328972 LDB: Average compute 0.011231 is 3.4% of average load 0.328972 LDB: TIME 78886.2 LOAD: AVG 0.328972 MAX 0.354975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78886.2 LOAD: AVG 0.328972 MAX 0.354975 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78886.2 LOAD: AVG 0.328972 MAX 0.346781 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78886.2 LDB: =============== DONE WITH MIGRATION ================ 78886.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47195000 166.071 -21.4917 -244.309 -21.4917 -141.372 -676.838 -244.309 -676.838 -246.567 GPRESSURE: 47195000 40.4513 -185.156 -318.377 -162.439 -203.205 -647.297 -179.268 -576.338 16.9925 PRESSAVG: 47195000 14.2396 -29.3133 -51.4792 -29.3133 -22.469 -38.7196 -51.4792 -38.7196 54.0506 GPRESSAVG: 47195000 13.5212 -29.9289 -51.8477 -28.5167 -21.9097 -39.9363 -53.3063 -38.3676 51.7023 TIMING: 47195000 CPU: 78888, 0.00925019/step Wall: 78888, 0.00925019/step, 7.20744 hours remaining, 3932.718750 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: 47195000 1952.8636 10484.8552 6875.7671 92.1049 -81552.2413 687.6187 0.0000 0.0000 24322.0732 -37136.9585 309.0881 -61459.0317 -36951.6848 310.1758 -73.9558 -48.5870 351217.1252 15.2737 14.4380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47195000 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: 47195500 -360.086 -239.402 74.0895 -239.402 -13.3399 -507.345 74.0895 -507.345 -446.867 GPRESSURE: 47195500 -284.791 -57.34 90.4513 -176.896 -16.6643 -488.155 44.9162 -673.307 -467.716 PRESSAVG: 47195500 48.513 -7.30642 -25.7814 -7.30642 -23.3134 -2.99855 -25.7814 -2.99855 -49.6274 GPRESSAVG: 47195500 48.8579 -8.72851 -22.7857 -8.429 -26.2654 -3.87016 -26.7411 -4.65337 -48.1775 TIMING: 47195500 CPU: 78892.6, 0.00930871/step Wall: 78892.6, 0.00930871/step, 7.25174 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47195500 1910.0321 10556.8325 6888.1240 82.2747 -81282.6900 553.8791 0.0000 0.0000 24127.8207 -37163.7268 306.6195 -61291.5476 -36997.2597 310.0041 -273.4310 -256.3905 350189.4267 -8.1426 -8.5283 PRESSURE: 47196000 -54.1446 280.686 331.159 280.686 -230.91 135.677 331.159 135.677 -501.502 GPRESSURE: 47196000 -90.7336 224.537 368.077 278.858 -162.842 60.7595 253.112 198.468 -510.548 PRESSAVG: 47196000 -5.82095 13.201 -38.1684 13.201 17.6176 -0.463975 -38.1684 -0.463975 -30.9365 GPRESSAVG: 47196000 -6.40684 11.851 -40.9074 13.122 18.157 -1.33993 -39.3398 0.643862 -29.5652 TIMING: 47196000 CPU: 78897.3, 0.00922799/step Wall: 78897.3, 0.00922799/step, 7.18758 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47196000 1955.5588 10358.6621 6829.1688 87.0811 -81491.1425 605.8466 0.0000 0.0000 24405.0314 -37249.7937 310.1423 -61654.8251 -37078.0206 309.9325 -262.1857 -254.7080 350159.8816 -6.3799 -5.9383 LDB: ============= START OF LOAD BALANCING ============== 78900.6 LDB: ============== END OF LOAD BALANCING =============== 78900.6 LDB: =============== DONE WITH MIGRATION ================ 78900.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78901 LDB: Largest compute 3083 load 0.043910 is 13.4% of average load 0.327762 LDB: Average compute 0.011203 is 3.4% of average load 0.327762 LDB: TIME 78901 LOAD: AVG 0.327762 MAX 0.351614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78901 LOAD: AVG 0.327762 MAX 0.351614 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78901 LOAD: AVG 0.327762 MAX 0.345447 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78901 LDB: =============== DONE WITH MIGRATION ================ 78901 Info: useSync: 1 useProxySync: 0 PRESSURE: 47196500 360.928 422.044 -70.3373 422.044 162.851 153.314 -70.3373 153.314 384.099 GPRESSURE: 47196500 412.056 416.037 -73.7501 327.667 140.928 132.37 -212.346 89.8915 438.719 PRESSAVG: 47196500 -1.00725 -4.04699 -11.6447 -4.04699 -34.1374 -3.30098 -11.6447 -3.30098 -0.408133 GPRESSAVG: 47196500 0.108923 -2.41451 -9.80501 -3.74904 -33.3823 -2.36551 -11.0495 -3.38278 -1.0033 TIMING: 47196500 CPU: 78901.8, 0.00917066/step Wall: 78901.8, 0.00917066/step, 7.14165 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47196500 1860.4239 10370.8346 6912.4058 82.5211 -81563.1619 785.5741 0.0000 0.0000 24281.6025 -37269.7999 308.5738 -61551.4023 -37096.7166 308.9045 302.6262 330.5677 351327.9990 -11.8509 -11.4256 PRESSURE: 47197000 3.47619 -1.47068 272.527 -1.47068 235.619 -43.5119 272.527 -43.5119 206.721 GPRESSURE: 47197000 109.243 115.049 205.634 97.2355 316.187 -167.608 297.098 -96.9019 157.062 PRESSAVG: 47197000 82.4042 37.6027 29.5084 37.6027 -8.0875 -35.0437 29.5084 -35.0437 -2.24517 GPRESSAVG: 47197000 82.1546 39.3146 29.4215 38.0125 -6.91072 -35.391 32.5156 -35.6326 -3.03602 TIMING: 47197000 CPU: 78906.4, 0.00915803/step Wall: 78906.4, 0.00915803/step, 7.13054 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47197000 1866.8388 10399.4212 6865.5932 88.8562 -81579.1969 729.5436 0.0000 0.0000 24605.6623 -37023.2816 312.6920 -61628.9439 -36841.0671 311.0397 148.6054 194.1639 349376.0293 24.0238 24.0693 PRESSURE: 47197500 395.045 39.69 3.16346 39.69 238.106 -155.701 3.16346 -155.701 245.883 GPRESSURE: 47197500 456.341 -60.2892 -26.7014 -43.2171 158.082 -48.9057 143.418 -244.7 318.553 PRESSAVG: 47197500 -73.6366 10.6073 -20.8605 10.6073 21.1237 -23.8918 -20.8605 -23.8918 -24.3052 GPRESSAVG: 47197500 -75.0699 9.93468 -20.6163 12.3634 20.1654 -23.4278 -20.4959 -23.6255 -24.6789 TIMING: 47197500 CPU: 78911, 0.00919255/step Wall: 78911, 0.00919255/step, 7.15615 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47197500 1925.0029 10389.8764 6832.0966 94.2762 -81563.0883 809.3362 0.0000 0.0000 24198.6511 -37313.8489 307.5196 -61512.5000 -37138.3693 310.4546 293.0114 310.9920 349283.0704 -25.6060 -26.5278 LDB: ============= START OF LOAD BALANCING ============== 78915.3 LDB: ============== END OF LOAD BALANCING =============== 78915.3 LDB: =============== DONE WITH MIGRATION ================ 78915.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78915.7 LDB: Largest compute 454 load 0.045329 is 13.8% of average load 0.328994 LDB: Average compute 0.011232 is 3.4% of average load 0.328994 LDB: TIME 78915.7 LOAD: AVG 0.328994 MAX 0.352538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78915.7 LOAD: AVG 0.328994 MAX 0.352538 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78915.7 LOAD: AVG 0.328994 MAX 0.34572 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78915.7 LDB: =============== DONE WITH MIGRATION ================ 78915.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47198000 -38.0219 160.324 -60.869 160.324 -128.385 98.6405 -60.869 98.6405 -75.799 GPRESSURE: 47198000 -5.10979 11.862 -74.5258 110.426 -106.722 289.835 14.3778 -10.7675 -55.6617 PRESSAVG: 47198000 -7.4813 18.7563 -16.7978 18.7563 37.1594 -6.73195 -16.7978 -6.73195 -14.0307 GPRESSAVG: 47198000 -8.6404 19.0287 -18.4601 17.7965 37.1655 -6.81642 -17.0123 -8.37462 -13.5963 TIMING: 47198000 CPU: 78915.6, 0.00924989/step Wall: 78915.6, 0.00924989/step, 7.1995 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47198000 1929.3721 10391.8599 6855.4825 82.0337 -81391.9257 676.3920 0.0000 0.0000 24364.3115 -37092.4741 309.6248 -61456.7855 -36909.4697 310.2756 -80.7354 -55.8312 351637.3421 5.2158 4.9762 PRESSURE: 47198500 233.877 -59.8595 160.129 -59.8595 52.8777 375.511 160.129 375.511 14.6751 GPRESSURE: 47198500 181.073 89.0495 338.919 -222.7 83.4385 432.99 116.815 395.969 133.623 PRESSAVG: 47198500 -25.1733 -5.85539 -28.5612 -5.85539 21.9211 19.7187 -28.5612 19.7187 -8.02801 GPRESSAVG: 47198500 -25.5654 -6.82707 -27.0634 -6.62586 23.7653 17.3851 -30.1238 22.0266 -9.81331 TIMING: 47198500 CPU: 78920.2, 0.00920469/step Wall: 78920.2, 0.00920469/step, 7.16304 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47198500 1903.0619 10303.8613 6895.6358 87.2390 -81541.6843 813.2665 0.0000 0.0000 24481.9066 -37056.7131 311.1193 -61538.6197 -36884.9181 309.9822 100.4765 132.7116 350490.0500 -3.7601 -3.8711 PRESSURE: 47199000 346.792 412.98 263.4 412.98 506.737 -232.64 263.4 -232.64 248 GPRESSURE: 47199000 367.714 271.831 242.339 473.717 554.249 -280.877 -80.2157 -150.086 192.651 PRESSAVG: 47199000 -1.83764 10.105 -46.5652 10.105 61.7527 68.7167 -46.5652 68.7167 -4.66647 GPRESSAVG: 47199000 -1.87985 10.6483 -45.7979 10.1613 62.4641 67.7366 -47.8979 68.3797 -4.39707 TIMING: 47199000 CPU: 78924.9, 0.00923024/step Wall: 78924.9, 0.00923024/step, 7.18164 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47199000 1918.0041 10460.3880 6841.3755 82.3463 -81355.4614 814.8650 0.0000 0.0000 24242.2773 -36996.2051 308.0740 -61238.4824 -36823.1960 309.9577 367.1767 371.5380 351460.5654 18.4162 18.7291 LDB: ============= START OF LOAD BALANCING ============== 78930.1 LDB: ============== END OF LOAD BALANCING =============== 78930.1 LDB: =============== DONE WITH MIGRATION ================ 78930.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78930.4 LDB: Largest compute 3083 load 0.045773 is 13.9% of average load 0.328861 LDB: Average compute 0.011232 is 3.4% of average load 0.328861 LDB: TIME 78930.4 LOAD: AVG 0.328861 MAX 0.356232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78930.4 LOAD: AVG 0.328861 MAX 0.356232 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78930.4 LOAD: AVG 0.328861 MAX 0.346658 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78930.5 LDB: =============== DONE WITH MIGRATION ================ 78930.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47199500 171.829 -192.063 169.623 -192.063 -11.6496 14.3631 169.623 14.3631 -19.7896 GPRESSURE: 47199500 208.946 -115.02 169.3 -235.96 9.06859 -74.1437 335.933 32.5318 51.1359 PRESSAVG: 47199500 15.0424 17.8676 8.28742 17.8676 -40.3028 22.5626 8.28742 22.5626 2.36069 GPRESSAVG: 47199500 13.1027 17.0047 6.83698 18.6838 -38.9566 22.4997 8.62892 21.2119 3.26627 TIMING: 47199500 CPU: 78929.5, 0.00921434/step Wall: 78929.5, 0.00921434/step, 7.16799 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47199500 1949.7744 10379.1087 6889.4180 89.1025 -81409.8669 700.2885 0.0000 0.0000 24447.6025 -36954.5724 310.6833 -61402.1750 -36768.8008 310.1655 46.7968 89.7169 349327.0407 -7.6332 -7.5292 PRESSURE: 47200000 -357.687 224.194 297.39 224.194 -510.369 -156.927 297.39 -156.927 -815.433 GPRESSURE: 47200000 -311.365 278.369 393.26 197.11 -490.25 -53.6609 113.439 -181.35 -839.217 PRESSAVG: 47200000 -33.6917 -0.604506 111.466 -0.604506 51.5164 35.7847 111.466 35.7847 12.1305 GPRESSAVG: 47200000 -35.8485 0.511593 110.049 0.668361 53.5892 36.3367 110.414 35.6299 11.2247 TIMING: 47200000 CPU: 78934.1, 0.00922892/step Wall: 78934.1, 0.00922892/step, 7.17805 hours remaining, 3932.718750 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: 47200000 1934.8564 10507.5263 6868.2636 88.3408 -81618.8381 596.9432 0.0000 0.0000 24499.7286 -37123.1791 311.3457 -61622.9077 -36938.6332 310.1854 -561.1631 -546.9439 349778.0828 9.9851 9.6551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47200000 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: 47200500 277.445 5.3612 253.232 5.3612 -253.869 3.39806 253.232 3.39806 492.822 GPRESSURE: 47200500 343.302 -32.2878 315.896 -64.6747 -186.436 123.135 221.958 -20.6055 331.138 PRESSAVG: 47200500 9.25375 49.943 -20.208 49.943 -6.53263 38.2008 -20.208 38.2008 -4.94204 GPRESSAVG: 47200500 10.1414 51.0725 -21.2883 49.5506 -8.01602 36.6024 -18.9803 40.2626 -3.03436 TIMING: 47200500 CPU: 78938.7, 0.00929422/step Wall: 78938.7, 0.00929422/step, 7.22754 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47200500 1868.7393 10459.2982 6852.9295 89.2070 -81549.5730 688.4580 0.0000 0.0000 24176.0707 -37414.8701 307.2327 -61590.9409 -37233.7289 309.7771 172.1328 162.6680 350917.6732 -0.7403 -0.3030 LDB: ============= START OF LOAD BALANCING ============== 78944.9 LDB: ============== END OF LOAD BALANCING =============== 78944.9 LDB: =============== DONE WITH MIGRATION ================ 78944.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78945.3 LDB: Largest compute 3083 load 0.047163 is 14.4% of average load 0.327815 LDB: Average compute 0.011217 is 3.4% of average load 0.327815 LDB: TIME 78945.3 LOAD: AVG 0.327815 MAX 0.351604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78945.3 LOAD: AVG 0.327815 MAX 0.351604 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78945.3 LOAD: AVG 0.327815 MAX 0.345583 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78945.3 LDB: =============== DONE WITH MIGRATION ================ 78945.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47201000 -546.558 -191.957 10.2735 -191.957 -387.641 -75.7631 10.2735 -75.7631 -145.779 GPRESSURE: 47201000 -561.429 -299.427 -161.945 -154.878 -299.744 -185.553 25.7346 -155.447 -207.217 PRESSAVG: 47201000 -6.48296 -14.5227 19.4759 -14.5227 -11.0182 -36.2285 19.4759 -36.2285 3.0554 GPRESSAVG: 47201000 -5.26027 -16.0328 19.095 -13.2656 -12.7266 -39.3492 18.2628 -37.5033 3.7355 TIMING: 47201000 CPU: 78943.4, 0.00925854/step Wall: 78943.4, 0.00925854/step, 7.19851 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47201000 1933.7557 10466.7253 6899.3448 95.9740 -81200.8071 324.3851 0.0000 0.0000 24720.8708 -36759.7514 314.1560 -61480.6222 -36564.3289 309.6880 -359.9928 -356.1301 349785.5199 -4.8153 -4.7505 PRESSURE: 47201500 -516.85 -109.192 -136.827 -109.192 -96.7799 252.024 -136.827 252.024 -217.39 GPRESSURE: 47201500 -543.791 -71.5867 -4.61309 -118.258 98.9621 255.842 -271.116 279.539 -278.691 PRESSAVG: 47201500 -15.2334 3.06353 -52.6397 3.06353 38.2365 -31.5497 -52.6397 -31.5497 -3.50655 GPRESSAVG: 47201500 -16.705 2.27424 -52.8551 4.01736 38.9407 -29.4054 -54.5941 -31.4674 -4.91004 TIMING: 47201500 CPU: 78947.9, 0.00917383/step Wall: 78947.9, 0.00917383/step, 7.13138 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47201500 1913.1679 10466.7928 6839.0216 92.6311 -81252.7390 541.8959 0.0000 0.0000 24507.5603 -36891.6693 311.4453 -61399.2297 -36702.5470 311.7178 -277.0067 -241.1735 351072.4614 6.4989 5.7752 PRESSURE: 47202000 216.527 -4.27095 -189.027 -4.27095 -109.215 -2.21925 -189.027 -2.21925 109.439 GPRESSURE: 47202000 144.708 -49.1967 -139.13 34.1739 35.6886 -14.7821 -178.038 -21.1596 158.239 PRESSAVG: 47202000 50.2945 -64.536 -51.1897 -64.536 -8.48111 17.3787 -51.1897 17.3787 -16.2711 GPRESSAVG: 47202000 51.5692 -61.8605 -49.8043 -66.4191 -10.0365 18.2138 -50.5989 16.2658 -17.9456 TIMING: 47202000 CPU: 78952.5, 0.00918066/step Wall: 78952.5, 0.00918066/step, 7.13541 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47202000 1889.5841 10434.4738 6821.0719 91.5237 -81364.0007 589.2841 0.0000 0.0000 24515.5749 -37022.4881 311.5471 -61538.0630 -36840.7213 311.0081 72.2501 112.8786 348332.6828 8.5141 7.8623 PRESSURE: 47202500 850.476 154.814 -65.5498 154.814 197.385 -150.005 -65.5498 -150.005 -224.181 GPRESSURE: 47202500 720.824 438.674 -116.053 203.099 317.181 -152.425 -30.3473 -220.848 -69.5098 PRESSAVG: 47202500 48.4999 -39.001 -7.66961 -39.001 -61.3852 -47.3597 -7.66961 -47.3597 3.36765 GPRESSAVG: 47202500 47.6752 -37.6891 -8.15936 -38.1596 -62.1147 -50.5778 -10.9193 -48.3405 4.58229 TIMING: 47202500 CPU: 78957.1, 0.00917461/step Wall: 78957.1, 0.00917461/step, 7.12944 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47202500 1862.6597 10487.8122 6917.8010 95.9833 -81755.0201 908.8058 0.0000 0.0000 24550.8141 -36931.1439 311.9949 -61481.9580 -36748.3584 312.0108 274.5600 322.8318 349221.4097 -3.1725 -3.2857 LDB: ============= START OF LOAD BALANCING ============== 78959.6 LDB: ============== END OF LOAD BALANCING =============== 78959.6 LDB: =============== DONE WITH MIGRATION ================ 78959.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78960 LDB: Largest compute 3083 load 0.043190 is 13.2% of average load 0.327552 LDB: Average compute 0.011218 is 3.4% of average load 0.327552 LDB: TIME 78960 LOAD: AVG 0.327552 MAX 0.348403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78960 LOAD: AVG 0.327552 MAX 0.348403 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78960 LOAD: AVG 0.327552 MAX 0.344437 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78960 LDB: =============== DONE WITH MIGRATION ================ 78960 Info: useSync: 1 useProxySync: 0 PRESSURE: 47203000 -136.416 -232.376 127.767 -232.376 -261.246 216.533 127.767 216.533 -28.0486 GPRESSURE: 47203000 -60.0971 -264.156 8.03952 -190.457 -284.376 53.8868 -46.1845 228.493 -69.5288 PRESSAVG: 47203000 19.3534 -16.2881 5.77694 -16.2881 -37.8694 2.45407 5.77694 2.45407 -6.43078 GPRESSAVG: 47203000 21.8544 -17.3668 6.37138 -15.9338 -37.5794 4.41216 2.07913 1.0236 -6.69973 TIMING: 47203000 CPU: 78961.7, 0.00922333/step Wall: 78961.7, 0.00922333/step, 7.16602 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47203000 1953.6129 10472.9933 6856.0592 86.1231 -81295.5778 480.5472 0.0000 0.0000 24516.2383 -36930.0038 311.5555 -61446.2421 -36746.7738 310.8181 -141.9033 -138.0006 350438.6332 -8.3156 -7.4749 PRESSURE: 47203500 250.066 189.555 159.275 189.555 439.203 -80.4694 159.275 -80.4694 271.658 GPRESSURE: 47203500 86.2016 43.4512 95.672 111.461 514.596 -143.812 104.702 -197.654 399.603 PRESSAVG: 47203500 4.89635 -31.5158 -14.5885 -31.5158 13.6099 -21.6369 -14.5885 -21.6369 -34.591 GPRESSAVG: 47203500 3.71422 -31.2411 -15.9684 -31.5362 12.8104 -20.5497 -14.2938 -18.9276 -33.8913 TIMING: 47203500 CPU: 78966.4, 0.00925787/step Wall: 78966.4, 0.00925787/step, 7.19157 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47203500 1798.4325 10375.7374 6836.7865 88.9482 -81434.5417 636.7196 0.0000 0.0000 24409.5437 -37288.3738 310.1997 -61697.9175 -37108.5297 310.8599 320.3090 333.4666 348536.2329 -5.3616 -5.7889 PRESSURE: 47204000 366.052 138.009 -45.6964 138.009 194.384 28.2154 -45.6964 28.2154 94.9552 GPRESSURE: 47204000 399.151 374.241 63.8895 115.029 180.559 -40.095 36.3052 174.849 158.4 PRESSAVG: 47204000 13.5837 -29.3447 1.70245 -29.3447 -10.1507 11.4609 1.70245 11.4609 6.10096 GPRESSAVG: 47204000 13.7224 -29.2098 2.56566 -31.0065 -10.7808 9.15038 3.71451 11.1105 5.59511 TIMING: 47204000 CPU: 78971, 0.00923065/step Wall: 78971, 0.00923065/step, 7.16914 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47204000 1934.7039 10544.8877 6866.8703 82.4537 -81847.6205 728.1533 0.0000 0.0000 24499.4943 -37191.0573 311.3428 -61690.5516 -37014.5809 309.6446 218.4638 246.0365 348770.0981 3.1780 2.8456 LDB: ============= START OF LOAD BALANCING ============== 78974.4 LDB: ============== END OF LOAD BALANCING =============== 78974.4 LDB: =============== DONE WITH MIGRATION ================ 78974.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78974.7 LDB: Largest compute 238 load 0.044652 is 13.6% of average load 0.328728 LDB: Average compute 0.011247 is 3.4% of average load 0.328728 LDB: TIME 78974.7 LOAD: AVG 0.328728 MAX 0.35216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78974.7 LOAD: AVG 0.328728 MAX 0.35216 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78974.7 LOAD: AVG 0.328728 MAX 0.346593 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78974.7 LDB: =============== DONE WITH MIGRATION ================ 78974.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47204500 -413.273 -38.9084 -67.5927 -38.9084 -48.8286 -44.5748 -67.5927 -44.5748 428.082 GPRESSURE: 47204500 -410.658 82.7378 -117.364 -62.4684 13.7014 -134.923 -96.7374 -53.9311 371.708 PRESSAVG: 47204500 -17.5981 21.8352 -7.83447 21.8352 -2.96429 19.9256 -7.83447 19.9256 8.12431 GPRESSAVG: 47204500 -16.2897 20.6563 -7.84136 21.6708 -2.74933 19.3612 -7.45392 17.793 9.95113 TIMING: 47204500 CPU: 78975.6, 0.00928878/step Wall: 78975.6, 0.00928878/step, 7.213 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47204500 1869.2920 10431.8637 6859.8795 90.5227 -81657.9725 794.1098 0.0000 0.0000 24373.8860 -37238.4187 309.7465 -61612.3047 -37054.4430 310.2266 -11.3396 -8.4162 349128.8688 -4.1460 -3.0293 PRESSURE: 47205000 171.779 182.874 39.668 182.874 375.914 162.166 39.668 162.166 -172.626 GPRESSURE: 47205000 193.964 155.492 -32.8245 165.413 464.779 297.748 -30.9747 100.126 -264.264 PRESSAVG: 47205000 -8.32812 34.6611 68.8599 34.6611 -0.715547 28.0132 68.8599 28.0132 2.22063 GPRESSAVG: 47205000 -7.58957 34.5438 67.3336 36.0505 0.109582 27.6667 69.6875 28.4456 0.824343 TIMING: 47205000 CPU: 78980.2, 0.00923536/step Wall: 78980.2, 0.00923536/step, 7.17023 hours remaining, 3932.718750 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: 47205000 1894.0827 10460.1049 6832.5700 94.6938 -81961.7421 871.2649 0.0000 0.0000 24374.6087 -37434.4171 309.7557 -61809.0258 -37257.2094 309.3787 125.0222 131.4931 350381.7739 -2.2743 -2.2185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47205000 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: 47205500 112.814 -110.269 -477.049 -110.269 169.72 -77.7214 -477.049 -77.7214 -453.733 GPRESSURE: 47205500 60.182 -90.1624 -599.164 -64.7511 217.234 -210.405 -368.382 162.005 -414.233 PRESSAVG: 47205500 1.21696 35.8753 5.88168 35.8753 17.8154 -19.6248 5.88168 -19.6248 -17.2393 GPRESSAVG: 47205500 1.2392 33.7272 5.85072 34.1322 17.1008 -21.8123 3.45599 -19.2089 -15.4954 TIMING: 47205500 CPU: 78984.9, 0.00924693/step Wall: 78984.9, 0.00924693/step, 7.17793 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47205500 1931.8828 10363.1560 6872.7324 91.9500 -81714.0363 786.8163 0.0000 0.0000 24467.5694 -37199.9293 310.9371 -61667.4987 -37017.2602 310.1153 -57.0662 -45.6059 349679.8922 0.5977 0.9482 LDB: ============= START OF LOAD BALANCING ============== 78989.2 LDB: ============== END OF LOAD BALANCING =============== 78989.2 LDB: =============== DONE WITH MIGRATION ================ 78989.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78989.6 LDB: Largest compute 3083 load 0.045694 is 14.0% of average load 0.326494 LDB: Average compute 0.011200 is 3.4% of average load 0.326494 LDB: TIME 78989.6 LOAD: AVG 0.326494 MAX 0.354445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 78989.6 LOAD: AVG 0.326494 MAX 0.354445 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 78989.6 LOAD: AVG 0.326494 MAX 0.343571 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 78989.6 LDB: =============== DONE WITH MIGRATION ================ 78989.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47206000 -478.516 -91.7804 -59.1182 -91.7804 -330.713 205.871 -59.1182 205.871 -130.255 GPRESSURE: 47206000 -436.103 -235.014 -201.233 -121.365 -364.511 42.5934 102.091 291.243 -141.665 PRESSAVG: 47206000 22.4805 10.0625 26.8437 10.0625 -26.215 25.118 26.8437 25.118 15.8967 GPRESSAVG: 47206000 23.6457 9.40898 26.5584 11.1029 -25.8148 25.9559 28.3614 24.8574 15.3861 TIMING: 47206000 CPU: 78989.5, 0.00928098/step Wall: 78989.5, 0.00928098/step, 7.20308 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47206000 1845.8054 10409.9927 6911.7041 88.4739 -81606.3655 641.4220 0.0000 0.0000 24361.8919 -37347.0755 309.5941 -61708.9674 -37159.6178 309.0221 -313.1610 -314.0929 351222.0461 4.0541 4.4057 PRESSURE: 47206500 -419.362 116.354 -281.307 116.354 -156.935 191.951 -281.307 191.951 -251.066 GPRESSURE: 47206500 -569.796 121.464 -184.695 15.3463 -85.6066 152.942 -243.99 119.16 -145.566 PRESSAVG: 47206500 -11.1021 29.0693 -20.2751 29.0693 25.0207 24.9917 -20.2751 24.9917 2.09864 GPRESSAVG: 47206500 -12.7034 28.0356 -21.7558 30.6426 24.5328 26.131 -21.0597 25.1761 2.81089 TIMING: 47206500 CPU: 78994.1, 0.00927663/step Wall: 78994.1, 0.00927663/step, 7.1984 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47206500 1907.4845 10404.3760 6855.2059 74.2058 -81479.9487 658.7006 0.0000 0.0000 24224.2038 -37355.7720 307.8443 -61579.9759 -37184.5551 309.0797 -275.7878 -266.9895 350713.5444 5.3391 4.8801 PRESSURE: 47207000 -452.125 324.153 199.786 324.153 -168.522 -255.959 199.786 -255.959 77.6653 GPRESSURE: 47207000 -426.375 177.731 122.133 383.748 -188.23 -175.481 320.623 -207.816 153.827 PRESSAVG: 47207000 -30.4185 -60.9947 14.5582 -60.9947 -20.7432 -37.4498 14.5582 -37.4498 -13.2939 GPRESSAVG: 47207000 -29.6691 -62.1044 11.595 -62.6163 -21.9291 -37.9562 17.3941 -36.3318 -14.4628 TIMING: 47207000 CPU: 78998.8, 0.00925329/step Wall: 78998.8, 0.00925329/step, 7.17901 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47207000 1880.3932 10468.0263 6828.4752 73.9875 -81400.5389 641.9841 0.0000 0.0000 24444.6032 -37063.0693 310.6452 -61507.6726 -36884.3807 310.0185 -180.9937 -153.5926 352117.3839 -21.4852 -22.0203 LDB: ============= START OF LOAD BALANCING ============== 79004 LDB: ============== END OF LOAD BALANCING =============== 79004 LDB: =============== DONE WITH MIGRATION ================ 79004 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79004.4 LDB: Largest compute 3084 load 0.046515 is 14.1% of average load 0.328779 LDB: Average compute 0.011211 is 3.4% of average load 0.328779 LDB: TIME 79004.4 LOAD: AVG 0.328779 MAX 0.362979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79004.4 LOAD: AVG 0.328779 MAX 0.362979 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79004.4 LOAD: AVG 0.328779 MAX 0.346572 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79004.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79004.4 PRESSURE: 47207500 -333.983 135.333 -276.593 135.333 -486.809 -323.526 -276.593 -323.526 -295.404 GPRESSURE: 47207500 -161.557 -29.4488 -67.0782 7.56016 -606.984 -394.206 -232.492 -366.515 -214.922 PRESSAVG: 47207500 -26.2394 9.2076 9.10673 9.2076 38.0282 20.3273 9.10673 20.3273 8.71412 GPRESSAVG: 47207500 -27.5199 10.2476 9.87336 8.11255 40.0253 21.0381 6.7781 19.198 8.8679 TIMING: 47207500 CPU: 79003.4, 0.00925115/step Wall: 79003.4, 0.00925115/step, 7.17607 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47207500 1919.1932 10426.0302 6821.7178 80.4743 -81600.5054 575.8829 0.0000 0.0000 24682.8988 -37094.3081 313.6735 -61777.2069 -36916.3700 310.3984 -372.0651 -327.8209 350044.8559 6.8343 7.1244 PRESSURE: 47208000 -24.0403 -121.108 94.9339 -121.108 407.602 -87.9205 94.9339 -87.9205 824.84 GPRESSURE: 47208000 70.2307 -219.449 26.751 -36.6604 404.489 -139.065 86.0568 -93.4958 814.03 PRESSAVG: 47208000 -19.3546 19.5432 29.4372 19.5432 -2.95138 -13.0008 29.4372 -13.0008 1.11426 GPRESSAVG: 47208000 -20.7006 19.8708 30.154 18.6748 -3.00499 -11.954 28.7634 -14.6769 0.832949 TIMING: 47208000 CPU: 79008, 0.00918702/step Wall: 79008, 0.00918702/step, 7.12504 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47208000 1859.4592 10297.2653 6864.5291 88.8019 -81771.9012 850.3766 0.0000 0.0000 24547.3920 -37264.0771 311.9515 -61811.4691 -37075.3414 310.0447 402.8006 429.5834 351313.3494 -7.0639 -7.6242 PRESSURE: 47208500 145.721 186.807 -145.542 186.807 -539.975 24.2182 -145.542 24.2182 478.542 GPRESSURE: 47208500 203.085 110.483 -102.731 133.766 -458.711 26.3579 129.738 2.85336 385.514 PRESSAVG: 47208500 -8.95679 -13.404 -7.51517 -13.404 -11.948 -22.5906 -7.51517 -22.5906 23.0091 GPRESSAVG: 47208500 -7.28979 -12.697 -6.65671 -13.0452 -11.5232 -24.0187 -8.07863 -21.747 22.99 TIMING: 47208500 CPU: 79012.6, 0.00916971/step Wall: 79012.6, 0.00916971/step, 7.11035 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47208500 1914.9209 10465.3470 6884.2222 81.9908 -81714.1641 704.5550 0.0000 0.0000 24363.8975 -37299.2308 309.6196 -61663.1282 -37125.9027 309.2983 28.0960 43.2959 350132.8478 0.7014 1.3923 LDB: ============= START OF LOAD BALANCING ============== 79018.7 LDB: ============== END OF LOAD BALANCING =============== 79018.7 LDB: =============== DONE WITH MIGRATION ================ 79018.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79019.1 LDB: Largest compute 238 load 0.042874 is 13.1% of average load 0.328016 LDB: Average compute 0.011218 is 3.4% of average load 0.328016 LDB: TIME 79019.1 LOAD: AVG 0.328016 MAX 0.355343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79019.1 LOAD: AVG 0.328016 MAX 0.355343 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79019.1 LOAD: AVG 0.328016 MAX 0.345735 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79019.1 LDB: =============== DONE WITH MIGRATION ================ 79019.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47209000 361.696 -223.771 73.4603 -223.771 99.0322 12.7061 73.4603 12.7061 55.7856 GPRESSURE: 47209000 264.212 -269.754 39.9851 -190.295 276.101 -117.875 22.8388 59.2707 -11.8152 PRESSAVG: 47209000 44.8457 23.1346 0.842556 23.1346 -23.5663 15.0522 0.842556 15.0522 -4.63992 GPRESSAVG: 47209000 46.0579 23.1347 -0.226204 21.1344 -23.8898 16.5374 3.41708 15.7657 -3.27875 TIMING: 47209000 CPU: 79017.2, 0.00920078/step Wall: 79017.2, 0.00920078/step, 7.13316 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47209000 1903.3245 10350.9756 6903.8676 95.4617 -81379.0191 662.4481 0.0000 0.0000 24182.7782 -37280.1634 307.3179 -61462.9416 -37100.3943 309.0806 172.1712 176.1660 349459.1370 5.5465 6.2965 PRESSURE: 47209500 12.9647 14.9808 -111.27 14.9808 276.102 -71.6286 -111.27 -71.6286 74.3241 GPRESSURE: 47209500 -11.4273 -127.712 -109.632 172.784 298.022 59.514 29.9356 -399.938 91.284 PRESSAVG: 47209500 -32.786 -30.7294 9.57839 -30.7294 10.8209 -37.3462 9.57839 -37.3462 -1.51319 GPRESSAVG: 47209500 -33.7481 -32.2924 11.4007 -28.2518 11.003 -36.6151 7.67339 -39.298 -1.44003 TIMING: 47209500 CPU: 79021.8, 0.00918827/step Wall: 79021.8, 0.00918827/step, 7.12218 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47209500 1848.8360 10448.7747 6816.7284 89.0503 -81433.2512 711.4549 0.0000 0.0000 24405.6622 -37112.7446 310.1503 -61518.4068 -36934.4213 309.6571 121.1302 125.9595 350336.0780 -7.8261 -8.0617 PRESSURE: 47210000 282.857 302.769 -12.0377 302.769 371.626 54.0254 -12.0377 54.0254 803.063 GPRESSURE: 47210000 266.033 92.8631 -56.5368 468.788 498.036 157.356 13.2275 13.2421 766.841 PRESSAVG: 47210000 -51.1411 -28.662 -17.1443 -28.662 54.3459 22.1262 -17.1443 22.1262 8.18097 GPRESSAVG: 47210000 -52.1692 -28.2488 -17.9554 -27.382 54.9672 22.2314 -16.9635 22.431 8.6458 TIMING: 47210000 CPU: 79026.4, 0.00919109/step Wall: 79026.4, 0.0091911/step, 7.1231 hours remaining, 3932.718750 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: 47210000 1876.6398 10420.4099 6892.3141 95.7550 -81455.1877 844.9911 0.0000 0.0000 24381.7158 -36943.3620 309.8460 -61325.0778 -36777.2289 309.3658 485.8485 510.3033 350678.6593 3.7953 3.8146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47210000 WRITING COORDINATES TO DCD FILE AT STEP 47210000 WRITING COORDINATES TO RESTART FILE AT STEP 47210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47210500 152.028 51.8389 -123.387 51.8389 -531.16 86.5806 -123.387 86.5806 214.154 GPRESSURE: 47210500 152.661 94.6656 -95.3308 227.008 -372.253 8.75711 -106.111 181.321 84.3614 PRESSAVG: 47210500 -12.8135 49.963 14.5079 49.963 59.9241 -19.222 14.5079 -19.222 6.48846 GPRESSAVG: 47210500 -14.5004 49.3634 14.6255 50.5544 60.6369 -19.7421 14.5159 -18.7248 5.37704 TIMING: 47210500 CPU: 79030.9, 0.00917074/step Wall: 79030.9, 0.00917074/step, 7.10605 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47210500 1934.0060 10303.2844 6833.2150 84.1980 -81354.4967 774.7227 0.0000 0.0000 24479.0974 -36945.9732 311.0836 -61425.0706 -36769.4677 310.7089 -54.9927 -45.0770 351255.9871 17.8664 17.1712 LDB: ============= START OF LOAD BALANCING ============== 79033.4 LDB: ============== END OF LOAD BALANCING =============== 79033.4 LDB: =============== DONE WITH MIGRATION ================ 79033.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79033.8 LDB: Largest compute 3083 load 0.046204 is 14.2% of average load 0.326340 LDB: Average compute 0.011184 is 3.4% of average load 0.326340 LDB: TIME 79033.8 LOAD: AVG 0.32634 MAX 0.348261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79033.8 LOAD: AVG 0.32634 MAX 0.348261 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79033.8 LOAD: AVG 0.32634 MAX 0.344089 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79033.8 LDB: =============== DONE WITH MIGRATION ================ 79033.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47211000 -637.219 66.5991 101.248 66.5991 98.0083 185.032 101.248 185.032 81.8221 GPRESSURE: 47211000 -378.548 -102.226 146.294 -24.8203 56.2395 65.0743 -48.6283 151.7 -35.0239 PRESSAVG: 47211000 46.6887 0.924506 23.4881 0.924506 -2.99036 3.58488 23.4881 3.58488 7.76074 GPRESSAVG: 47211000 46.7003 3.15513 24.4248 -1.55818 -3.5518 2.57187 23.0973 5.07747 6.21213 TIMING: 47211000 CPU: 79035.5, 0.00916791/step Wall: 79035.5, 0.00916791/step, 7.10259 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47211000 1916.5140 10249.6231 6796.3215 82.0602 -81470.3014 737.0310 0.0000 0.0000 24453.6458 -37235.1058 310.7601 -61688.7516 -37053.9203 310.4365 -152.4630 -119.1107 351990.8033 17.1530 16.4535 PRESSURE: 47211500 -66.7293 -113.327 53.7877 -113.327 -46.1997 -353.806 53.7877 -353.806 132.14 GPRESSURE: 47211500 10.961 -89.8349 -54.5377 -102.208 -186.34 -151.007 222.489 -58.7367 176.836 PRESSAVG: 47211500 37.2509 -14.5178 35.7124 -14.5178 0.320442 -42.6871 35.7124 -42.6871 -0.583331 GPRESSAVG: 47211500 36.561 -13.3143 35.9048 -13.9591 0.306948 -40.48 35.815 -45.1695 -0.635494 TIMING: 47211500 CPU: 79040.1, 0.00912912/step Wall: 79040.1, 0.00912912/step, 7.07126 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47211500 1929.1364 10474.1422 6843.6285 100.6105 -81460.2207 735.3486 0.0000 0.0000 24352.2098 -37025.1447 309.4711 -61377.3544 -36844.0930 308.9358 6.4037 0.4856 351871.2242 12.3293 12.0775 PRESSURE: 47212000 -686.101 216.315 -195.701 216.315 -742.885 41.8708 -195.701 41.8708 -58.7562 GPRESSURE: 47212000 -646.655 148.673 -155.059 199.394 -678.645 74.8104 -279.683 -3.46656 -139.013 PRESSAVG: 47212000 45.4299 -8.77707 -0.795921 -8.77707 -36.9931 -0.858075 -0.795921 -0.858075 11.7683 GPRESSAVG: 47212000 44.4445 -8.59016 0.510869 -8.49958 -36.6081 -0.952121 -1.18346 -0.834153 12.7449 TIMING: 47212000 CPU: 79044.7, 0.00920901/step Wall: 79044.7, 0.00920901/step, 7.13187 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47212000 1876.1626 10369.6021 6870.8493 89.4384 -81116.4976 480.7858 0.0000 0.0000 24510.2602 -36919.3991 311.4796 -61429.6593 -36731.9575 310.0681 -495.9141 -488.1044 353074.9763 6.7350 6.8604 LDB: ============= START OF LOAD BALANCING ============== 79048.1 LDB: ============== END OF LOAD BALANCING =============== 79048.1 LDB: =============== DONE WITH MIGRATION ================ 79048.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79048.5 LDB: Largest compute 3083 load 0.049291 is 15.1% of average load 0.327420 LDB: Average compute 0.011188 is 3.4% of average load 0.327420 LDB: TIME 79048.5 LOAD: AVG 0.32742 MAX 0.353368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79048.5 LOAD: AVG 0.32742 MAX 0.353368 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79048.5 LOAD: AVG 0.32742 MAX 0.344811 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79048.5 LDB: =============== DONE WITH MIGRATION ================ 79048.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47212500 -724.329 108.993 27.9417 108.993 -129.88 -236.161 27.9417 -236.161 -100.13 GPRESSURE: 47212500 -568.215 -5.40205 -3.30872 -59.1891 -211.902 -262.225 -84.7797 -200.391 -102.429 PRESSAVG: 47212500 46.9271 30.177 58.7008 30.177 -43.502 -26.2348 58.7008 -26.2348 -7.32806 GPRESSAVG: 47212500 48.5327 27.9113 59.2495 30.095 -44.1719 -26.5629 58.1254 -26.4055 -5.60844 TIMING: 47212500 CPU: 79049.3, 0.00919541/step Wall: 79049.3, 0.00919541/step, 7.12006 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47212500 1893.3412 10469.4848 6876.2990 102.2702 -81436.8276 740.1451 0.0000 0.0000 24561.2556 -36794.0317 312.1276 -61355.2873 -36612.5254 310.2981 -318.1132 -294.1819 351596.4122 -1.3010 -0.4159 PRESSURE: 47213000 -469.8 -14.0108 -249.62 -14.0108 107.131 454.963 -249.62 454.963 -642.738 GPRESSURE: 47213000 -458.481 -103.794 -327.325 79.1384 79.4931 504.527 -199.666 295.943 -577.082 PRESSAVG: 47213000 -13.419 -40.6201 17.6793 -40.6201 27.5752 -42.7074 17.6793 -42.7074 20.0328 GPRESSAVG: 47213000 -14.572 -39.5619 16.785 -39.606 27.0943 -42.4884 18.7314 -43.2563 20.2336 TIMING: 47213000 CPU: 79053.9, 0.00921147/step Wall: 79053.9, 0.00921147/step, 7.13122 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47213000 1981.5933 10412.7004 6797.7210 96.8702 -81185.3277 568.4805 0.0000 0.0000 24461.5358 -36866.4265 310.8604 -61327.9623 -36684.3874 310.3454 -335.1356 -318.6901 351633.7793 11.3963 10.9186 PRESSURE: 47213500 379.631 -100.041 270.676 -100.041 -398.844 68.0206 270.676 68.0206 105.83 GPRESSURE: 47213500 326.41 -21.6169 178.152 -53.0085 -205.667 155.831 420.328 -108.313 39.603 PRESSAVG: 47213500 31.531 -54.9147 -15.7484 -54.9147 -34.065 -27.1978 -15.7484 -27.1978 -0.801702 GPRESSAVG: 47213500 31.4788 -53.5114 -15.5258 -54.776 -34.1056 -27.7562 -13.936 -24.8286 -0.000632511 TIMING: 47213500 CPU: 79058.5, 0.00916416/step Wall: 79058.5, 0.00916416/step, 7.09332 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47213500 1928.0059 10630.5013 6871.0877 85.3708 -81419.4853 688.3667 0.0000 0.0000 24508.1799 -36707.9730 311.4531 -61216.1529 -36527.8711 311.5042 28.8721 53.4486 350113.5154 -1.1119 -0.8758 LDB: ============= START OF LOAD BALANCING ============== 79062.8 LDB: ============== END OF LOAD BALANCING =============== 79062.8 LDB: =============== DONE WITH MIGRATION ================ 79062.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79063.1 LDB: Largest compute 3084 load 0.043828 is 13.4% of average load 0.327974 LDB: Average compute 0.011205 is 3.4% of average load 0.327974 LDB: TIME 79063.1 LOAD: AVG 0.327974 MAX 0.347208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79063.1 LOAD: AVG 0.327974 MAX 0.347208 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79063.1 LOAD: AVG 0.327974 MAX 0.345742 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79063.1 LDB: =============== DONE WITH MIGRATION ================ 79063.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47214000 295.186 29.9901 54.4168 29.9901 237.559 61.2345 54.4168 61.2345 94.5448 GPRESSURE: 47214000 289.182 34.06 93.1217 106.205 148.059 -5.63769 -79.0768 16.6623 248.504 PRESSAVG: 47214000 -42.6537 -59.3392 10.2399 -59.3392 28.2937 -18.5409 10.2399 -18.5409 2.47188 GPRESSAVG: 47214000 -43.1939 -58.7962 9.17878 -58.0238 27.6475 -18.1627 9.51099 -20.1571 2.62253 TIMING: 47214000 CPU: 79063.1, 0.00915574/step Wall: 79063.1, 0.00915574/step, 7.08552 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47214000 1899.3028 10504.2185 6851.3263 92.0796 -81359.6010 631.6426 0.0000 0.0000 24445.3654 -36935.6658 310.6549 -61381.0312 -36756.3749 311.3267 209.0966 228.5816 350160.0858 -3.9627 -4.3080 PRESSURE: 47214500 -245.136 63.4749 132.791 63.4749 -273.891 -270.769 132.791 -270.769 266.78 GPRESSURE: 47214500 -233.465 15.0877 211.438 62.558 -184.422 -287.957 186.973 -103.134 201.422 PRESSAVG: 47214500 17.7744 -19.0164 45.7759 -19.0164 30.1171 -7.16637 45.7759 -7.16637 -4.92981 GPRESSAVG: 47214500 20.7958 -19.1598 47.536 -19.7605 30.2194 -6.63321 46.8024 -6.27442 -5.85517 TIMING: 47214500 CPU: 79067.7, 0.00918304/step Wall: 79067.7, 0.00918304/step, 7.10538 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47214500 1855.3266 10372.5490 6831.2633 88.7884 -81424.2073 659.2399 0.0000 0.0000 24319.5710 -37297.4692 309.0563 -61617.0402 -37118.6061 310.6873 -84.0824 -72.1554 349216.6165 14.3206 15.0533 PRESSURE: 47215000 311.382 434.716 263.261 434.716 288.088 -41.8243 263.261 -41.8243 -210.821 GPRESSURE: 47215000 305.853 103.829 370.534 427.289 384.788 -7.12623 407.33 106.141 -250.277 PRESSAVG: 47215000 21.9788 3.55126 79.1587 3.55126 -4.36596 29.7776 79.1587 29.7776 11.8723 GPRESSAVG: 47215000 20.9185 2.37483 80.2362 1.89681 -4.93122 29.9031 80.3169 28.3877 13.3064 TIMING: 47215000 CPU: 79072.3, 0.00921252/step Wall: 79072.3, 0.00921252/step, 7.1269 hours remaining, 3932.718750 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: 47215000 1862.2028 10448.2533 6848.3140 100.9004 -81582.1007 604.1943 0.0000 0.0000 24406.7253 -37311.5106 310.1638 -61718.2359 -37125.8866 309.3383 129.5495 146.7882 348951.4403 9.8284 9.7645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47215000 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 LDB: ============= START OF LOAD BALANCING ============== 79077.5 LDB: ============== END OF LOAD BALANCING =============== 79077.5 LDB: =============== DONE WITH MIGRATION ================ 79077.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79077.9 LDB: Largest compute 3083 load 0.047029 is 14.4% of average load 0.327317 LDB: Average compute 0.011180 is 3.4% of average load 0.327317 LDB: TIME 79077.9 LOAD: AVG 0.327317 MAX 0.34973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79077.9 LOAD: AVG 0.327317 MAX 0.34973 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79077.9 LOAD: AVG 0.327317 MAX 0.34467 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79077.9 LDB: =============== DONE WITH MIGRATION ================ 79077.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47215500 -426.713 -161.773 426.113 -161.773 -108.651 114.165 426.113 114.165 7.23316 GPRESSURE: 47215500 -312.206 -150.875 463.771 -320.219 -93.3862 65.6006 398.68 134.427 5.90199 PRESSAVG: 47215500 -84.7932 9.97137 40.8677 9.97137 48.14 -15.2931 40.8677 -15.2931 -6.37004 GPRESSAVG: 47215500 -85.5455 12.6228 40.3537 12.0789 48.2016 -15.5488 40.0953 -17.1043 -6.4288 TIMING: 47215500 CPU: 79076.9, 0.00921452/step Wall: 79076.9, 0.00921452/step, 7.12717 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47215500 1919.7799 10348.6366 6841.2481 91.4829 -81700.4082 717.9747 0.0000 0.0000 24526.2153 -37255.0707 311.6823 -61781.2860 -37072.9582 309.5972 -176.0437 -133.2302 350837.1749 -14.3411 -14.5909 PRESSURE: 47216000 64.203 60.2006 376.077 60.2006 87.9732 -135.681 376.077 -135.681 79.422 GPRESSURE: 47216000 118.052 195.152 282.013 -6.9095 34.7278 29.4979 228.152 9.25479 162.774 PRESSAVG: 47216000 -90.5314 -0.20956 23.3487 -0.20956 42.2418 102.496 23.3487 102.496 -0.265922 GPRESSAVG: 47216000 -91.563 -2.68009 21.2851 -0.618445 42.5549 103.134 24.0714 102.415 0.52903 TIMING: 47216000 CPU: 79081.4, 0.00916546/step Wall: 79081.4, 0.00916547/step, 7.08796 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47216000 1929.5754 10419.8994 6848.6778 86.8107 -81356.8085 506.0629 0.0000 0.0000 24402.0137 -37163.7685 310.1040 -61565.7823 -36985.2135 310.4967 77.1994 105.1848 350618.9977 -16.1852 -16.1597 PRESSURE: 47216500 307.128 -197.771 21.3185 -197.771 291.189 45.4276 21.3185 45.4276 75.5086 GPRESSURE: 47216500 381.888 -264.401 171.665 20.9432 241.599 -96.4138 3.09376 88.1949 135.965 PRESSAVG: 47216500 1.01909 28.9945 17.7313 28.9945 -6.8672 -8.51833 17.7313 -8.51833 18.1633 GPRESSAVG: 47216500 3.13167 29.0382 18.3311 28.9324 -7.35145 -7.17116 18.6148 -7.8872 16.9094 TIMING: 47216500 CPU: 79086, 0.00915668/step Wall: 79086, 0.00915668/step, 7.0799 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47216500 1975.9652 10487.0653 6827.8772 87.6950 -81408.7183 722.1978 0.0000 0.0000 24395.2155 -36912.7023 310.0176 -61307.9179 -36734.0071 311.1167 224.6086 253.1507 350333.7949 4.1051 4.2299 LDB: ============= START OF LOAD BALANCING ============== 79092.1 LDB: ============== END OF LOAD BALANCING =============== 79092.1 LDB: =============== DONE WITH MIGRATION ================ 79092.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79092.5 LDB: Largest compute 1084 load 0.044845 is 13.6% of average load 0.328557 LDB: Average compute 0.011226 is 3.4% of average load 0.328557 LDB: TIME 79092.5 LOAD: AVG 0.328557 MAX 0.350068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79092.5 LOAD: AVG 0.328557 MAX 0.350068 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79092.5 LOAD: AVG 0.328557 MAX 0.346281 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79092.5 LDB: =============== DONE WITH MIGRATION ================ 79092.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47217000 -14.4368 101.116 271.062 101.116 -262.194 180.304 271.062 180.304 -364.683 GPRESSURE: 47217000 5.31875 16.5407 304.096 -11.0513 -181.038 140.97 298.801 192.225 -459.348 PRESSAVG: 47217000 0.219209 58.4832 39.479 58.4832 7.23868 34.6465 39.479 34.6465 20.438 GPRESSAVG: 47217000 -1.23977 58.8855 37.9033 58.1196 9.15497 34.2325 37.3913 37.136 20.9368 TIMING: 47217000 CPU: 79090.6, 0.00916982/step Wall: 79090.6, 0.00916982/step, 7.08878 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47217000 1954.1357 10500.6133 6813.8652 106.0955 -81245.1435 506.6046 0.0000 0.0000 24449.0700 -36914.7592 310.7020 -61363.8293 -36736.0377 311.3466 -213.7715 -211.6890 351220.2642 9.2986 9.6173 PRESSURE: 47217500 77.503 82.0227 239.749 82.0227 -15.4018 30.3443 239.749 30.3443 713.71 GPRESSURE: 47217500 213.724 189.325 465.445 159.031 30.7974 56.6174 91.9736 -2.42332 605.344 PRESSAVG: 47217500 -12.912 76.5786 39.8699 76.5786 31.1902 52.4139 39.8699 52.4139 12.0256 GPRESSAVG: 47217500 -13.6054 75.4663 40.7644 75.664 30.2405 53.9245 38.6247 51.663 11.7406 TIMING: 47217500 CPU: 79095.2, 0.00912908/step Wall: 79095.2, 0.00912908/step, 7.05601 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47217500 1882.2756 10390.9918 6885.6984 92.0601 -81328.3137 697.6415 0.0000 0.0000 24425.1001 -36954.5462 310.3973 -61379.6462 -36772.1552 310.2294 258.6036 283.2884 350687.9738 10.1013 9.4585 PRESSURE: 47218000 -174.111 182.679 -299.687 182.679 -174.988 -70.7601 -299.687 -70.7601 185.047 GPRESSURE: 47218000 -225.569 103.787 -196.839 14.3761 40.1263 8.47492 -355.906 -16.7712 104.105 PRESSAVG: 47218000 -20.3496 11.8437 14.0101 11.8437 3.80704 -9.10392 14.0101 -9.10392 43.6374 GPRESSAVG: 47218000 -22.3592 10.57 15.6668 10.1592 3.28047 -9.43357 13.3236 -9.91728 44.8272 TIMING: 47218000 CPU: 79099.8, 0.00917414/step Wall: 79099.8, 0.00917415/step, 7.08958 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47218000 1955.4167 10257.5462 6899.9719 70.5559 -81317.4159 551.0136 0.0000 0.0000 24305.8676 -37277.0440 308.8821 -61582.9117 -37112.1970 310.4218 -54.6841 -27.1126 350366.8078 9.0316 8.5828 PRESSURE: 47218500 24.6564 248.397 -73.1391 248.397 25.4358 104.118 -73.1391 104.118 -129.857 GPRESSURE: 47218500 98.1549 243.152 -55.3673 253.193 6.07878 145.314 -110.021 76.7673 -91.9206 PRESSAVG: 47218500 -37.6742 10.6299 -7.84955 10.6299 -30.4057 11.8303 -7.84955 11.8303 -43.013 GPRESSAVG: 47218500 -37.7255 10.4584 -9.03514 8.94709 -30.0676 11.114 -8.19464 10.2958 -42.2042 TIMING: 47218500 CPU: 79104.3, 0.00911174/step Wall: 79104.3, 0.00911174/step, 7.04008 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47218500 1851.6056 10331.5270 6814.6700 92.9748 -81617.5182 763.6215 0.0000 0.0000 24219.3749 -37543.7445 307.7830 -61763.1194 -37372.7254 308.3569 -26.5884 4.1044 351588.4776 -37.0310 -36.6658 LDB: ============= START OF LOAD BALANCING ============== 79106.8 LDB: ============== END OF LOAD BALANCING =============== 79106.8 LDB: =============== DONE WITH MIGRATION ================ 79106.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79107.2 LDB: Largest compute 3083 load 0.045962 is 14.0% of average load 0.327750 LDB: Average compute 0.011204 is 3.4% of average load 0.327750 LDB: TIME 79107.2 LOAD: AVG 0.32775 MAX 0.351032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79107.2 LOAD: AVG 0.32775 MAX 0.351032 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79107.2 LOAD: AVG 0.32775 MAX 0.345149 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79107.2 LDB: =============== DONE WITH MIGRATION ================ 79107.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47219000 1101.96 420.025 31.2819 420.025 190.975 -391.745 31.2819 -391.745 374.834 GPRESSURE: 47219000 1127 386.527 -64.6392 323.281 175.56 -459.336 183.952 -491.978 430.284 PRESSAVG: 47219000 -14.9035 -5.52274 10.7314 -5.52274 -32.5793 -33.9551 10.7314 -33.9551 2.46903 GPRESSAVG: 47219000 -17.9029 -6.17727 11.4634 -4.95848 -32.66 -34.0156 13.2316 -31.4037 0.641697 TIMING: 47219000 CPU: 79108.9, 0.00917556/step Wall: 79108.9, 0.00917556/step, 7.08812 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47219000 1823.5008 10316.9040 6914.6809 95.1363 -81669.2640 962.4389 0.0000 0.0000 24115.9146 -37440.6885 306.4682 -61556.6031 -37261.8818 308.0704 555.9238 577.6136 350774.0598 -15.0046 -16.6404 PRESSURE: 47219500 110.486 -152.104 -1.07458 -152.104 -652.338 -264.118 -1.07458 -264.118 238.334 GPRESSURE: 47219500 78.2957 -179.143 -13.7388 -182.946 -612.516 -161.386 -86.2688 -279.051 244.166 PRESSAVG: 47219500 -13.9958 -26.8747 -0.579507 -26.8747 33.544 -53.8733 -0.579507 -53.8733 -15.0906 GPRESSAVG: 47219500 -12.492 -26.8741 0.982093 -23.7032 33.1067 -52.6446 -0.377127 -51.7619 -16.1946 TIMING: 47219500 CPU: 79113.5, 0.00915283/step Wall: 79113.5, 0.00915283/step, 7.06929 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47219500 1901.4806 10436.2623 6877.4945 89.8263 -81297.5521 375.7968 0.0000 0.0000 24325.9814 -37290.7103 309.1377 -61616.6917 -37110.7908 308.6345 -101.1725 -96.6849 350520.8579 1.4859 1.4734 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 -81.6044 -358.069 419.787 -358.069 -269 366.149 419.787 366.149 45.1939 GPRESSURE: 47220000 8.06058 -164.968 428.514 -177.678 -389.936 443.733 495.378 391.606 170.319 PRESSAVG: 47220000 -58.6092 -24.3621 10.9522 -24.3621 65.5535 43.2377 10.9522 43.2377 -25.0959 GPRESSAVG: 47220000 -55.7557 -25.1689 12.1567 -23.3015 63.6477 43.0703 7.38463 43.2236 -24.2972 TIMING: 47220000 CPU: 79118.1, 0.00922533/step Wall: 79118.1, 0.00922533/step, 7.124 hours remaining, 3932.718750 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: 47220000 1931.9951 10425.2143 6850.3064 94.3042 -81522.1038 521.0734 0.0000 0.0000 24356.7024 -37342.5080 309.5281 -61699.2104 -37157.2523 309.6928 -101.8036 -70.5189 348783.2304 -6.0506 -5.4684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47220000 LDB: ============= START OF LOAD BALANCING ============== 79121.5 LDB: ============== END OF LOAD BALANCING =============== 79121.5 LDB: =============== DONE WITH MIGRATION ================ 79121.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79121.9 LDB: Largest compute 732 load 0.043368 is 13.2% of average load 0.327757 LDB: Average compute 0.011191 is 3.4% of average load 0.327757 LDB: TIME 79121.9 LOAD: AVG 0.327757 MAX 0.351638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79121.9 LOAD: AVG 0.327757 MAX 0.351638 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79121.9 LOAD: AVG 0.327757 MAX 0.34547 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79121.9 LDB: =============== DONE WITH MIGRATION ================ 79121.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47220500 47.1044 27.1896 31.4494 27.1896 186.578 -395.605 31.4494 -395.605 137.366 GPRESSURE: 47220500 162.295 92.5687 -5.16698 84.324 191.993 -443.662 27.9401 -229.095 116.671 PRESSAVG: 47220500 -15.2019 -11.8937 -47.5833 -11.8937 -22.5236 -4.06974 -47.5833 -4.06974 -19.0146 GPRESSAVG: 47220500 -15.9724 -12.5812 -47.5928 -12.4559 -22.6359 -5.2633 -48.2322 -4.49985 -17.573 TIMING: 47220500 CPU: 79122.7, 0.00925138/step Wall: 79122.7, 0.00925138/step, 7.14284 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47220500 1935.2093 10426.9668 6860.9311 83.8423 -81342.2562 514.8577 0.0000 0.0000 24317.6433 -37202.8057 309.0318 -61520.4490 -37021.7633 310.3748 123.6828 156.9861 351603.1454 -18.9134 -18.7271 PRESSURE: 47221000 106.529 72.7546 -476.968 72.7546 -199.14 -267.372 -476.968 -267.372 310.006 GPRESSURE: 47221000 55.3764 92.1617 -507.213 105.517 -66.6131 -183.161 -236.64 -271.752 310.788 PRESSAVG: 47221000 12.455 72.6786 53.7826 72.6786 17.473 9.82674 53.7826 9.82674 24.4365 GPRESSAVG: 47221000 13.5031 74.9155 53.0804 68.7949 19.2953 9.34088 53.1317 9.88715 22.3443 TIMING: 47221000 CPU: 79127.3, 0.0091661/step Wall: 79127.3, 0.0091661/step, 7.07572 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47221000 1883.3484 10456.9273 6814.1727 85.1560 -81606.6380 607.4928 0.0000 0.0000 24676.2073 -37083.3335 313.5885 -61759.5408 -36901.5329 310.3179 72.4651 99.8505 349526.9309 18.1215 18.3809 PRESSURE: 47221500 258.121 68.7351 -580.962 68.7351 -309.569 168.759 -580.962 168.759 54.9716 GPRESSURE: 47221500 344.876 40.9052 -512.694 21.6832 -400.21 122.465 -375.879 247.211 94.725 PRESSAVG: 47221500 42.2975 -5.02893 26.8966 -5.02893 -47.7244 37.9272 26.8966 37.9272 6.48699 GPRESSAVG: 47221500 42.9267 -6.19384 24.9104 -4.96907 -47.7264 35.627 27.2676 38.6177 6.70866 TIMING: 47221500 CPU: 79131.9, 0.00920083/step Wall: 79131.9, 0.00920083/step, 7.10125 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47221500 1932.2776 10459.2606 6858.0765 101.4517 -81762.1181 715.6266 0.0000 0.0000 24515.7856 -37179.6396 311.5498 -61695.4251 -37003.4982 310.3368 1.1744 13.1303 349809.7624 0.3534 0.6363 LDB: ============= START OF LOAD BALANCING ============== 79136.2 LDB: ============== END OF LOAD BALANCING =============== 79136.2 LDB: =============== DONE WITH MIGRATION ================ 79136.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79136.6 LDB: Largest compute 454 load 0.044729 is 13.6% of average load 0.328495 LDB: Average compute 0.011211 is 3.4% of average load 0.328495 LDB: TIME 79136.6 LOAD: AVG 0.328495 MAX 0.352033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79136.6 LOAD: AVG 0.328495 MAX 0.352033 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79136.6 LOAD: AVG 0.328495 MAX 0.345267 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79136.6 LDB: =============== DONE WITH MIGRATION ================ 79136.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47222000 314.308 -95.2541 152.711 -95.2541 192.747 24.3229 152.711 24.3229 -66.3608 GPRESSURE: 47222000 298.381 -32.5625 162.142 -261.605 248.582 -63.0664 126.561 156.231 -107.412 PRESSAVG: 47222000 8.28171 -17.876 3.84604 -17.876 22.8308 44.0541 3.84604 44.0541 6.70196 GPRESSAVG: 47222000 9.279 -17.8788 5.5747 -17.8406 24.5527 44.2156 1.77589 41.8004 5.29351 TIMING: 47222000 CPU: 79136.5, 0.0091918/step Wall: 79136.5, 0.0091918/step, 7.093 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47222000 1858.8030 10344.6341 6864.3679 93.5804 -81525.5446 553.3725 0.0000 0.0000 24549.9639 -37260.8227 311.9841 -61810.7866 -37077.4306 310.1300 146.8983 146.5167 350826.2541 12.6048 13.0417 PRESSURE: 47222500 -107.808 -311.933 -8.60985 -311.933 120.466 50.4777 -8.60985 50.4777 -121.848 GPRESSURE: 47222500 -44.5158 -337.255 114.448 -268.774 195.725 116.129 -37.3537 120.893 -184.381 PRESSAVG: 47222500 14.7771 47.09 42.5716 47.09 -3.7789 24.7781 42.5716 24.7781 -1.0752 GPRESSAVG: 47222500 14.1702 47.722 43.1781 49.9443 -2.77722 24.2017 41.0362 25.8557 -2.88165 TIMING: 47222500 CPU: 79141.1, 0.0091885/step Wall: 79141.1, 0.0091885/step, 7.08918 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47222500 1919.5835 10261.1466 6845.5613 84.9473 -81468.8942 702.7448 0.0000 0.0000 24448.3331 -37206.5777 310.6926 -61654.9107 -37024.9659 310.1958 -36.3967 -11.0572 350384.0789 3.3077 2.8371 PRESSURE: 47223000 -20.0951 -159.086 287.162 -159.086 -191.043 183.099 287.162 183.099 -474.108 GPRESSURE: 47223000 -140.575 -213.645 389.86 -206.724 -100.505 117.209 303.791 207.188 -414.831 PRESSAVG: 47223000 -14.3753 46.7411 -8.65621 46.7411 43.8374 -17.6243 -8.65621 -17.6243 -21.5204 GPRESSAVG: 47223000 -13.3058 45.5978 -8.36825 46.0484 43.5563 -18.4726 -7.10749 -18.8879 -20.328 TIMING: 47223000 CPU: 79145.7, 0.00915975/step Wall: 79145.7, 0.00915976/step, 7.06573 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47223000 1930.8022 10366.2387 6863.3101 99.2370 -81115.5528 362.2034 0.0000 0.0000 24377.1848 -37116.5765 309.7884 -61493.7613 -36939.0923 310.8537 -228.4155 -218.6370 350624.6247 2.6472 3.3075 LDB: ============= START OF LOAD BALANCING ============== 79150.9 LDB: ============== END OF LOAD BALANCING =============== 79150.9 LDB: =============== DONE WITH MIGRATION ================ 79150.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79151.3 LDB: Largest compute 732 load 0.041968 is 12.8% of average load 0.328472 LDB: Average compute 0.011206 is 3.4% of average load 0.328472 LDB: TIME 79151.3 LOAD: AVG 0.328472 MAX 0.355093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79151.3 LOAD: AVG 0.328472 MAX 0.355093 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79151.3 LOAD: AVG 0.328472 MAX 0.345857 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79151.3 LDB: =============== DONE WITH MIGRATION ================ 79151.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47223500 -28.2776 -37.9327 42.7653 -37.9327 -121.479 -59.7442 42.7653 -59.7442 521.559 GPRESSURE: 47223500 -128.733 -104.131 218.093 14.6535 52.614 -54.3146 56.5947 -187.438 548.869 PRESSAVG: 47223500 49.4438 39.415 30.7151 39.415 -10.5992 -23.6716 30.7151 -23.6716 10.5362 GPRESSAVG: 47223500 47.8193 37.5217 32.2039 40.2752 -9.17202 -24.6842 31.1445 -25.4701 10.8039 TIMING: 47223500 CPU: 79150.3, 0.00918529/step Wall: 79150.3, 0.00918529/step, 7.08415 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47223500 1891.4001 10442.4218 6846.7408 103.3848 -81937.0233 843.8233 0.0000 0.0000 24345.8433 -37463.4092 309.3901 -61809.2525 -37285.4889 310.1774 123.9340 157.5832 349329.0089 16.4603 16.4837 PRESSURE: 47224000 -932.379 113.658 230.689 113.658 -221.029 -81.0475 230.689 -81.0475 -360.713 GPRESSURE: 47224000 -881.3 57.551 373.942 65.0857 -227.153 -102.03 192.369 -46.1126 -338.228 PRESSAVG: 47224000 -36.6524 42.3684 10.3936 42.3684 28.3369 -12.673 10.3936 -12.673 -2.04111 GPRESSAVG: 47224000 -35.9983 42.3065 9.85056 43.7147 26.2257 -12.0687 9.20918 -12.2018 -3.54287 TIMING: 47224000 CPU: 79154.9, 0.00920371/step Wall: 79154.9, 0.00920371/step, 7.09708 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47224000 1883.8639 10507.5153 6943.4836 107.9453 -81428.9461 393.4908 0.0000 0.0000 24141.8837 -37450.7634 306.7982 -61592.6471 -37276.0187 308.6931 -504.7071 -482.2268 351255.9115 -3.4522 -4.4385 PRESSURE: 47224500 664.454 -241.556 306.569 -241.556 418.505 35.8535 306.569 35.8535 -217.001 GPRESSURE: 47224500 741.615 -122.992 332.497 -267.058 446.981 20.3856 31.3215 163.93 -183.742 PRESSAVG: 47224500 -38.3703 25.8934 -23.7908 25.8934 54.6786 27.3806 -23.7908 27.3806 -17.9532 GPRESSAVG: 47224500 -38.7493 27.1482 -23.8994 26.0907 53.082 29.3221 -23.2892 28.6785 -17.978 TIMING: 47224500 CPU: 79159.5, 0.00919879/step Wall: 79159.5, 0.00919879/step, 7.09201 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47224500 1915.4059 10439.5742 6823.9210 97.2333 -81891.9878 977.3395 0.0000 0.0000 24425.1166 -37213.3974 310.3976 -61638.5140 -37037.6172 309.7430 288.6527 334.9513 351255.1501 -0.5483 -1.2151 LDB: ============= START OF LOAD BALANCING ============== 79165.6 LDB: ============== END OF LOAD BALANCING =============== 79165.6 LDB: =============== DONE WITH MIGRATION ================ 79165.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79166 LDB: Largest compute 732 load 0.041821 is 12.8% of average load 0.326987 LDB: Average compute 0.011186 is 3.4% of average load 0.326987 LDB: TIME 79166 LOAD: AVG 0.326987 MAX 0.350655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79166 LOAD: AVG 0.326987 MAX 0.350655 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79166 LOAD: AVG 0.326987 MAX 0.344478 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79166 LDB: =============== DONE WITH MIGRATION ================ 79166 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47225000 WRITING COORDINATES TO RESTART FILE AT STEP 47225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47225000 53.853 -110.406 48.3104 -110.406 534.912 59.5763 48.3104 59.5763 -78.1007 GPRESSURE: 47225000 120.933 -10.8232 -121.38 -212.638 561.666 59.0293 90.2277 -20.9882 -110.948 PRESSAVG: 47225000 -29.4524 40.1617 36.646 40.1617 29.9519 71.8088 36.646 71.8088 6.14251 GPRESSAVG: 47225000 -31.5921 37.4222 36.1445 42.2338 29.5949 72.4958 37.5518 69.6108 6.86803 TIMING: 47225000 CPU: 79164.1, 0.00930956/step Wall: 79164.1, 0.00930957/step, 7.17612 hours remaining, 3932.718750 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: 47225000 1937.8100 10350.9521 6839.9775 83.4438 -81557.1112 631.0027 0.0000 0.0000 24477.3461 -37236.5790 311.0613 -61713.9251 -37057.5123 310.4225 170.2213 190.5502 349542.6786 2.2140 1.6236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47225000 PRESSURE: 47225500 179.215 -34.7355 -140.943 -34.7355 -23.2135 -149.838 -140.943 -149.838 -50.046 GPRESSURE: 47225500 179.881 279.212 -328.032 18.9051 -36.2594 -216.729 -25.5966 45.0499 25.2816 PRESSAVG: 47225500 -13.3508 37.0152 26.9725 37.0152 29.8994 -8.84375 26.9725 -8.84375 11.1516 GPRESSAVG: 47225500 -13.1589 38.1698 27.4423 36.201 29.508 -7.50731 24.7814 -9.40696 9.32711 TIMING: 47225500 CPU: 79168.7, 0.00917066/step Wall: 79168.7, 0.00917066/step, 7.06777 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47225500 1988.6142 10314.4373 6889.4545 98.7664 -81609.0803 754.8818 0.0000 0.0000 24458.6469 -37104.2791 310.8237 -61562.9260 -36937.2203 310.5106 35.3185 56.3010 350640.6709 9.2334 8.5588 PRESSURE: 47226000 -306.648 -188.116 -10.3155 -188.116 -553.285 274.853 -10.3155 274.853 260.911 GPRESSURE: 47226000 -210.483 -181.34 39.0703 -106.007 -656.768 358.483 15.7422 158.464 268.505 PRESSAVG: 47226000 -15.5972 68.3395 30.9594 68.3395 -31.675 38.6109 30.9594 38.6109 -9.86722 GPRESSAVG: 47226000 -16.7714 69.8401 29.8642 67.8827 -31.4335 38.1399 32.0452 39.696 -9.73349 TIMING: 47226000 CPU: 79173.3, 0.00914766/step Wall: 79173.3, 0.00914766/step, 7.04878 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47226000 1922.0846 10409.1340 6893.6882 91.3774 -81636.0325 884.3873 0.0000 0.0000 24281.9243 -37153.4367 308.5779 -61435.3610 -36987.4764 309.1178 -199.6741 -199.5819 351536.5706 -19.0465 -19.3128 PRESSURE: 47226500 220.958 284.759 342.942 284.759 -161.008 252.39 342.942 252.39 237.648 GPRESSURE: 47226500 276.623 210.353 273.588 280.697 -52.9717 85.8258 414.215 444.426 154.052 PRESSAVG: 47226500 8.67678 2.77009 21.774 2.77009 8.19652 -7.73708 21.774 -7.73708 1.20332 GPRESSAVG: 47226500 7.27957 2.60361 21.4826 2.6755 8.05867 -7.45259 20.6221 -7.46272 2.00726 TIMING: 47226500 CPU: 79177.9, 0.00921195/step Wall: 79177.9, 0.00921195/step, 7.09704 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47226500 1923.6730 10411.4299 6817.9202 95.2462 -81662.8734 756.3493 0.0000 0.0000 24434.6803 -37223.5746 310.5191 -61658.2549 -37043.1155 309.7519 99.1994 125.9009 350984.5965 6.0255 5.7818 LDB: ============= START OF LOAD BALANCING ============== 79180.3 LDB: ============== END OF LOAD BALANCING =============== 79180.3 LDB: =============== DONE WITH MIGRATION ================ 79180.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79180.7 LDB: Largest compute 1184 load 0.044069 is 13.5% of average load 0.327144 LDB: Average compute 0.011199 is 3.4% of average load 0.327144 LDB: TIME 79180.7 LOAD: AVG 0.327144 MAX 0.352116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79180.7 LOAD: AVG 0.327144 MAX 0.352116 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79180.7 LOAD: AVG 0.327144 MAX 0.344668 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79180.7 LDB: =============== DONE WITH MIGRATION ================ 79180.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47227000 -494.332 -342.131 47.5894 -342.131 -522.344 -199.269 47.5894 -199.269 -268.432 GPRESSURE: 47227000 -478.944 -189.754 -40.1284 -254.429 -557.942 -67.5696 267.824 -186.517 -215.863 PRESSAVG: 47227000 -12.2662 -0.449292 13.2769 -0.449292 -42.7957 8.32886 13.2769 8.32886 -10.6072 GPRESSAVG: 47227000 -11.2607 -0.589846 11.2687 -0.69307 -42.4403 8.17222 14.9076 8.55897 -10.9946 TIMING: 47227000 CPU: 79182.5, 0.00916597/step Wall: 79182.5, 0.00916598/step, 7.06035 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47227000 1929.9619 10557.1563 6882.0830 94.5125 -81608.7919 603.2157 0.0000 0.0000 24393.9238 -37147.9386 310.0012 -61541.8624 -36975.8525 309.9409 -428.3695 -417.5832 350378.3195 -21.8897 -21.5652 PRESSURE: 47227500 180.925 -92.8839 -95.2022 -92.8839 197.5 -219.129 -95.2022 -219.129 -57.2658 GPRESSURE: 47227500 204.405 -116.433 -72.8152 -170.315 55.4077 -116.033 46.8179 -128.224 109.464 PRESSAVG: 47227500 -41.6145 -23.8033 -9.12872 -23.8033 28.5703 -27.8972 -9.12872 -27.8972 9.15208 GPRESSAVG: 47227500 -44.3722 -23.719 -9.50722 -25.9767 28.7682 -27.4216 -8.62997 -29.8342 12.7317 TIMING: 47227500 CPU: 79187, 0.00914035/step Wall: 79187, 0.00914035/step, 7.03934 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47227500 1921.2374 10269.8958 6855.4936 90.3658 -81485.0476 657.5719 0.0000 0.0000 24472.6201 -37217.8629 311.0012 -61690.4831 -37035.9490 310.6539 107.0531 123.0924 349409.0720 -1.2974 -0.9574 PRESSURE: 47228000 -190.427 -159.698 -65.8681 -159.698 455.124 -164.598 -65.8681 -164.598 75.7909 GPRESSURE: 47228000 -4.94456 -28.4256 -49.053 -222.193 383.752 -330.298 -126.203 -144.258 73.4435 PRESSAVG: 47228000 -34.3265 -23.6633 47.4616 -23.6633 33.3424 13.0817 47.4616 13.0817 -3.49255 GPRESSAVG: 47228000 -32.2027 -25.4198 46.8012 -23.0282 33.0378 14.0816 46.239 14.5487 -4.49767 TIMING: 47228000 CPU: 79191.6, 0.00912285/step Wall: 79191.6, 0.00912285/step, 7.02459 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47228000 1893.5763 10612.7191 6898.4635 88.2229 -81618.6107 599.1403 0.0000 0.0000 24420.1058 -37106.3827 310.3339 -61526.4885 -36925.1804 309.7115 113.4959 150.7502 349877.4757 -1.4922 -1.2209 LDB: ============= START OF LOAD BALANCING ============== 79195 LDB: ============== END OF LOAD BALANCING =============== 79195 LDB: =============== DONE WITH MIGRATION ================ 79195 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79195.4 LDB: Largest compute 798 load 0.042604 is 13.0% of average load 0.328870 LDB: Average compute 0.011231 is 3.4% of average load 0.328870 LDB: TIME 79195.4 LOAD: AVG 0.32887 MAX 0.351156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79195.4 LOAD: AVG 0.32887 MAX 0.351156 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79195.4 LOAD: AVG 0.32887 MAX 0.346666 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79195.4 LDB: =============== DONE WITH MIGRATION ================ 79195.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47228500 -268.18 70.2996 -193.963 70.2996 -78.3797 300.859 -193.963 300.859 -7.38121 GPRESSURE: 47228500 -355.1 -42.1843 -112.151 39.8169 65.344 208.584 -78.3776 241.214 -29.1866 PRESSAVG: 47228500 -74.9584 86.4796 -3.69669 86.4796 38.87 18.1184 -3.69669 18.1184 -3.74792 GPRESSAVG: 47228500 -75.7807 87.5522 -5.01416 86.8873 40.3848 16.7089 -3.34525 17.8523 -3.64313 TIMING: 47228500 CPU: 79196.2, 0.00918121/step Wall: 79196.2, 0.00918121/step, 7.06826 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47228500 1934.1058 10349.7078 6808.9188 83.8154 -81518.7711 541.0613 0.0000 0.0000 24385.9495 -37415.2126 309.8998 -61801.1621 -37232.4242 309.5172 -117.9804 -106.3141 350422.6017 -13.2788 -13.0130 PRESSURE: 47229000 -63.0997 294.023 92.8092 294.023 -604.622 -129.969 92.8092 -129.969 207.285 GPRESSURE: 47229000 -134.636 139.07 100.483 284.728 -392.972 -112.571 112.114 -126.661 164.821 PRESSAVG: 47229000 -17.0572 54.3901 12.5306 54.3901 13.2063 24.5282 12.5306 24.5282 1.20581 GPRESSAVG: 47229000 -16.7989 54.1681 12.7177 54.3634 11.957 26.0816 12.3452 21.8935 1.69555 TIMING: 47229000 CPU: 79200.8, 0.00916929/step Wall: 79200.8, 0.00916929/step, 7.05781 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47229000 1889.6295 10323.9623 6877.4501 93.2259 -81615.9742 777.4259 0.0000 0.0000 24119.5597 -37534.7208 306.5145 -61654.2805 -37352.0926 308.5075 -153.4790 -120.9288 352042.6163 -0.8817 -1.0488 PRESSURE: 47229500 -311.493 -148.451 180.561 -148.451 -68.8395 -123.597 180.561 -123.597 214.246 GPRESSURE: 47229500 49.7908 -184.06 68.8024 -224.198 -219.592 -62.7409 164.305 -120.559 41.6004 PRESSAVG: 47229500 10.7653 23.4965 -37.3498 23.4965 9.73653 17.4935 -37.3498 17.4935 1.66243 GPRESSAVG: 47229500 12.7997 25.0182 -35.018 23.1762 7.40375 17.266 -37.9132 18.264 2.09655 TIMING: 47229500 CPU: 79205.4, 0.00923764/step Wall: 79205.4, 0.00923764/step, 7.10913 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47229500 1966.9432 10377.2329 6841.7981 87.0843 -81700.7005 756.0124 0.0000 0.0000 24310.7061 -37360.9235 308.9436 -61671.6296 -37191.1454 308.8177 -55.3621 -42.7338 350743.3344 7.3881 7.4333 LDB: ============= START OF LOAD BALANCING ============== 79209.7 LDB: ============== END OF LOAD BALANCING =============== 79209.7 LDB: =============== DONE WITH MIGRATION ================ 79209.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79210.1 LDB: Largest compute 798 load 0.044324 is 13.6% of average load 0.326835 LDB: Average compute 0.011201 is 3.4% of average load 0.326835 LDB: TIME 79210.1 LOAD: AVG 0.326835 MAX 0.359829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79210.1 LOAD: AVG 0.326835 MAX 0.359829 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79210.1 LOAD: AVG 0.326835 MAX 0.344458 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79210.1 LDB: =============== DONE WITH MIGRATION ================ 79210.1 Info: useSync: 1 useProxySync: 0 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 -498.625 206.831 -112.683 206.831 -329.726 12.4606 -112.683 12.4606 -549.721 GPRESSURE: 47230000 -403.322 115.643 74.0941 26.4499 -353.731 -43.2375 -161.031 3.65092 -505.961 PRESSAVG: 47230000 3.60838 10.561 10.2522 10.561 11.2472 85.4647 10.2522 85.4647 -11.1719 GPRESSAVG: 47230000 2.72073 12.3128 7.39826 9.83447 10.3211 85.009 10.6487 84.3804 -9.11664 TIMING: 47230000 CPU: 79210, 0.00922909/step Wall: 79210, 0.00922909/step, 7.10128 hours remaining, 3932.718750 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: 47230000 1897.8890 10427.6497 6852.9440 96.9560 -81546.7468 676.3351 0.0000 0.0000 24249.5095 -37345.4635 308.1659 -61594.9729 -37172.0187 309.3001 -459.3572 -421.0045 351759.3718 1.2279 1.3084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47230000 PRESSURE: 47230500 -585.941 -6.50262 35.0593 -6.50262 -907.414 -187.528 35.0593 -187.528 312.568 GPRESSURE: 47230500 -689.535 -130.565 -5.67936 -14.9151 -720.196 -104.688 -42.7168 -149.561 302.273 PRESSAVG: 47230500 38.6331 64.6363 -31.7 64.6363 47.1299 31.972 -31.7 31.972 -0.294819 GPRESSAVG: 47230500 37.9719 63.893 -30.0986 63.9175 47.8794 31.0336 -32.4299 32.7403 -0.529006 TIMING: 47230500 CPU: 79214.6, 0.0091923/step Wall: 79214.6, 0.0091923/step, 7.07169 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47230500 1886.1366 10503.3658 6867.5206 90.9759 -81475.3358 545.0453 0.0000 0.0000 24464.4451 -37117.8464 310.8974 -61582.2916 -36945.8494 310.3191 -393.5960 -369.1526 351273.0105 28.4894 28.4408 PRESSURE: 47231000 -671.684 -130.107 74.969 -130.107 -471.842 367.191 74.969 367.191 161.116 GPRESSURE: 47231000 -635.691 182.663 176.207 -239.602 -396.507 355.391 -13.2536 496.204 65.3187 PRESSAVG: 47231000 23.7092 39.8623 -87.0317 39.8623 -25.9315 -20.0734 -87.0317 -20.0734 16.3964 GPRESSAVG: 47231000 23.6018 39.0161 -87.3486 38.9922 -25.8899 -17.6989 -88.158 -20.5949 16.7838 TIMING: 47231000 CPU: 79219.2, 0.00916841/step Wall: 79219.2, 0.00916841/step, 7.05204 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47231000 1914.4930 10567.0822 6797.9310 96.2467 -81694.8465 575.3870 0.0000 0.0000 24431.7020 -37312.0046 310.4812 -61743.7066 -37129.4685 309.8556 -327.4701 -322.2932 351100.5782 4.7247 4.8319 LDB: ============= START OF LOAD BALANCING ============== 79224.4 LDB: ============== END OF LOAD BALANCING =============== 79224.4 LDB: =============== DONE WITH MIGRATION ================ 79224.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79224.8 LDB: Largest compute 3083 load 0.044594 is 13.6% of average load 0.328000 LDB: Average compute 0.011209 is 3.4% of average load 0.328000 LDB: TIME 79224.8 LOAD: AVG 0.328 MAX 0.348521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79224.8 LOAD: AVG 0.328 MAX 0.348521 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79224.8 LOAD: AVG 0.328 MAX 0.345544 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79224.8 LDB: =============== DONE WITH MIGRATION ================ 79224.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47231500 650.97 -14.0331 180.065 -14.0331 97.4672 196.161 180.065 196.161 -40.7479 GPRESSURE: 47231500 463.762 11.2295 52.346 -4.25729 235.938 241.627 126.921 -50.6025 89.262 PRESSAVG: 47231500 4.24584 -46.7174 -44.9144 -46.7174 22.405 52.0335 -44.9144 52.0335 22.6229 GPRESSAVG: 47231500 4.3629 -47.5764 -47.477 -46.3983 22.9551 53.6551 -46.1717 50.227 21.2532 TIMING: 47231500 CPU: 79223.8, 0.00923416/step Wall: 79223.8, 0.00923416/step, 7.10132 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47231500 1912.4441 10477.5067 6817.2872 94.2420 -81647.2036 788.6381 0.0000 0.0000 24368.0381 -37189.0474 309.6722 -61557.0855 -37004.0379 309.6289 235.8964 262.9873 350803.3818 16.4246 16.1904 PRESSURE: 47232000 198.975 -52.0499 330.98 -52.0499 -48.2757 190.695 330.98 190.695 522.44 GPRESSURE: 47232000 242.59 -50.3645 239.879 -116.596 13.2079 46.5781 273.266 -48.8926 486.226 PRESSAVG: 47232000 71.0111 -26.4832 -60.9029 -26.4832 20.1213 -4.35404 -60.9029 -4.35404 -16.1698 GPRESSAVG: 47232000 72.0944 -26.6267 -60.2088 -25.8682 18.0748 -6.50796 -62.364 -3.51297 -15.5535 TIMING: 47232000 CPU: 79228.4, 0.00920091/step Wall: 79228.4, 0.00920091/step, 7.07448 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47232000 1874.0627 10450.7656 6885.9718 88.4544 -81673.6927 630.8096 0.0000 0.0000 24525.8162 -37217.8123 311.6773 -61743.6285 -37024.4002 309.1168 224.3796 247.3413 349604.2509 24.9875 24.8719 PRESSURE: 47232500 226.815 0.790303 38.7845 0.790303 190.116 257.052 38.7845 257.052 89.1844 GPRESSURE: 47232500 233.116 -151.032 -32.6898 -86.2735 111.086 133.077 119.987 326.039 301.917 PRESSAVG: 47232500 39.497 38.0998 -28.4233 38.0998 -11.262 15.7424 -28.4233 15.7424 -4.07821 GPRESSAVG: 47232500 38.3987 36.8419 -28.0869 37.5731 -13.3805 15.2022 -27.7359 16.2156 -3.05373 TIMING: 47232500 CPU: 79233, 0.00915822/step Wall: 79233, 0.00915822/step, 7.04038 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47232500 1878.5251 10476.1641 6806.6347 93.1350 -81665.8018 721.6462 0.0000 0.0000 24664.4501 -37025.2466 313.4390 -61689.6967 -36849.2243 309.9277 168.7051 215.3730 349477.6179 8.0523 7.3215 LDB: ============= START OF LOAD BALANCING ============== 79239.1 LDB: ============== END OF LOAD BALANCING =============== 79239.1 LDB: =============== DONE WITH MIGRATION ================ 79239.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79239.5 LDB: Largest compute 3083 load 0.044700 is 13.6% of average load 0.327844 LDB: Average compute 0.011237 is 3.4% of average load 0.327844 LDB: TIME 79239.5 LOAD: AVG 0.327844 MAX 0.359725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79239.5 LOAD: AVG 0.327844 MAX 0.359725 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79239.5 LOAD: AVG 0.327844 MAX 0.345663 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79239.5 LDB: =============== DONE WITH MIGRATION ================ 79239.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47233000 -34.5214 -124.676 -66.9661 -124.676 23.8563 37.9847 -66.9661 37.9847 -3.32649 GPRESSURE: 47233000 14.6814 46.086 -60.3135 22.8583 119.388 89.3503 94.1459 64.069 -24.4397 PRESSAVG: 47233000 45.5434 71.2436 19.4586 71.2436 12.4092 52.593 19.4586 52.593 39.4224 GPRESSAVG: 47233000 44.119 71.6114 19.5685 69.7685 13.8267 53.4398 19.0959 51.1867 38.9093 TIMING: 47233000 CPU: 79237.6, 0.00926006/step Wall: 79237.6, 0.00926006/step, 7.11738 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47233000 1921.2165 10620.1433 6845.0352 88.4963 -81474.0360 718.9237 0.0000 0.0000 24228.5353 -37051.6857 307.8994 -61280.2210 -36881.0809 310.9428 -4.6638 36.5433 349664.4831 32.4583 32.2850 PRESSURE: 47233500 -532.21 -9.13459 -120.641 -9.13459 -311.922 -156.282 -120.641 -156.282 -118.716 GPRESSURE: 47233500 -430.455 -21.4973 -103.575 -169.775 -236.856 -145.033 -55.2518 -88.5275 -229.038 PRESSAVG: 47233500 -41.8269 13.3317 19.5047 13.3317 36.3812 -20.6358 19.5047 -20.6358 0.123057 GPRESSAVG: 47233500 -42.108 14.1791 19.5092 12.5021 37.6519 -23.0023 20.5877 -19.6077 0.124395 TIMING: 47233500 CPU: 79242.2, 0.00919454/step Wall: 79242.2, 0.00919454/step, 7.06575 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47233500 1938.0270 10481.2469 6845.4549 83.0062 -81677.4814 652.6197 0.0000 0.0000 24392.9840 -37284.1426 309.9892 -61677.1266 -37107.1460 310.1679 -320.9489 -298.7834 350533.7624 -1.7742 -1.4439 PRESSURE: 47234000 -12.9682 387.751 379.784 387.751 -160.347 137.839 379.784 137.839 -526.775 GPRESSURE: 47234000 -161.542 529.245 369.916 423.434 -55.818 134.365 345.951 -43.2239 -475.717 PRESSAVG: 47234000 -61.1011 -7.96517 0.254651 -7.96517 69.383 34.7699 0.254651 34.7699 8.40853 GPRESSAVG: 47234000 -61.8852 -6.91165 1.51875 -8.06024 71.535 35.8694 -0.602749 33.7425 7.67959 TIMING: 47234000 CPU: 79246.8, 0.00916967/step Wall: 79246.8, 0.00916967/step, 7.04536 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47234000 1864.0598 10345.6919 6890.3868 87.1104 -81421.0435 606.8955 0.0000 0.0000 24387.7293 -37239.1698 309.9224 -61626.8991 -37063.6998 309.7995 -233.3633 -231.0257 350485.8283 5.5635 5.7764 PRESSURE: 47234500 -521.399 240.425 -218.401 240.425 -248.372 114.888 -218.401 114.888 165.991 GPRESSURE: 47234500 -491.423 235.637 -311.441 28.2813 -213.812 63.9302 76.3446 162.004 147.147 PRESSAVG: 47234500 -39.9708 -13.359 -1.36544 -13.359 65.3382 -33.6681 -1.36544 -33.6681 -4.76189 GPRESSAVG: 47234500 -39.2374 -16.5605 -3.88677 -14.2877 62.7489 -33.7365 0.175369 -35.3501 -4.6297 TIMING: 47234500 CPU: 79251.4, 0.0091214/step Wall: 79251.4, 0.0091214/step, 7.00701 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47234500 1871.7000 10458.7554 6854.2158 77.8117 -81761.1722 660.0849 0.0000 0.0000 24489.4103 -37349.1941 311.2146 -61838.6044 -37170.3292 309.4663 -201.2599 -186.0293 350902.1861 6.8685 6.2939 LDB: ============= START OF LOAD BALANCING ============== 79253.8 LDB: ============== END OF LOAD BALANCING =============== 79253.8 LDB: =============== DONE WITH MIGRATION ================ 79253.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79254.2 LDB: Largest compute 3083 load 0.043579 is 13.3% of average load 0.328632 LDB: Average compute 0.011190 is 3.4% of average load 0.328632 LDB: TIME 79254.2 LOAD: AVG 0.328632 MAX 0.360864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79254.2 LOAD: AVG 0.328632 MAX 0.360864 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79254.2 LOAD: AVG 0.328632 MAX 0.346485 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79254.2 LDB: =============== DONE WITH MIGRATION ================ 79254.2 Info: useSync: 1 useProxySync: 0 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 -417.579 -100.6 526.188 -100.6 459.256 131.183 526.188 131.183 -55.6765 GPRESSURE: 47235000 -135.065 41.268 559.724 -88.9625 249.818 203.219 351.48 10.4885 -89.9483 PRESSAVG: 47235000 -2.66589 1.66769 13.0052 1.66769 7.78583 18.4155 13.0052 18.4155 19.6021 GPRESSAVG: 47235000 -3.68473 0.958452 14.8453 0.462829 8.48389 17.4914 11.2251 20.3524 19.47 TIMING: 47235000 CPU: 79256, 0.00931511/step Wall: 79256, 0.00931511/step, 7.15452 hours remaining, 3932.718750 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: 47235000 1940.2593 10361.7415 6866.7213 86.9451 -81790.1027 633.1118 0.0000 0.0000 24577.2663 -37324.0575 312.3311 -61901.3238 -37139.7370 309.7767 -4.6666 8.2682 350541.6904 8.2407 8.0897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47235000 PRESSURE: 47235500 14.9491 19.144 -30.9732 19.144 194.749 -80.8046 -30.9732 -80.8046 -404.816 GPRESSURE: 47235500 -13.4088 52.4608 169.601 52.2733 304.364 -180.615 26.1715 -44.3211 -387.283 PRESSAVG: 47235500 3.51101 35.3381 30.1745 35.3381 15.5112 -35.7066 30.1745 -35.7066 -14.8159 GPRESSAVG: 47235500 2.0366 38.2758 30.8454 35.1818 15.7323 -32.4142 29.7446 -34.3828 -15.1697 TIMING: 47235500 CPU: 79260.6, 0.00923795/step Wall: 79260.6, 0.00923796/step, 7.09398 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47235500 1847.3378 10342.4765 6893.1848 87.7705 -81285.1849 350.1209 0.0000 0.0000 24505.8948 -37258.3996 311.4241 -61764.2944 -37075.1797 309.1934 -65.0392 -32.1093 349713.0695 1.4021 0.8664 PRESSURE: 47236000 288.972 44.2466 261.138 44.2466 290.072 40.8845 261.138 40.8845 -94.4757 GPRESSURE: 47236000 220.276 46.56 202.534 -57.2615 336.59 191.184 260.689 161.665 -25.5978 PRESSAVG: 47236000 -30.6301 -1.1559 -48.7239 -1.1559 38.2853 -14.1376 -48.7239 -14.1376 -28.13 GPRESSAVG: 47236000 -31.7918 -0.460026 -49.2212 -0.125579 37.7166 -14.779 -46.6641 -12.117 -26.5444 TIMING: 47236000 CPU: 79265.2, 0.00919664/step Wall: 79265.2, 0.00919664/step, 7.06097 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47236000 1910.1069 10393.8540 6875.1443 81.7799 -81810.7565 836.9714 0.0000 0.0000 24693.3904 -37019.5095 313.8068 -61712.8999 -36826.5830 310.0053 161.5226 177.0896 350571.2813 -6.8249 -6.8732 LDB: ============= START OF LOAD BALANCING ============== 79268.6 LDB: ============== END OF LOAD BALANCING =============== 79268.6 LDB: =============== DONE WITH MIGRATION ================ 79268.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79269 LDB: Largest compute 3084 load 0.043995 is 13.5% of average load 0.326204 LDB: Average compute 0.011171 is 3.4% of average load 0.326204 LDB: TIME 79269 LOAD: AVG 0.326204 MAX 0.350923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79269 LOAD: AVG 0.326204 MAX 0.350923 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79269 LOAD: AVG 0.326204 MAX 0.343921 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79269 LDB: =============== DONE WITH MIGRATION ================ 79269 Info: useSync: 1 useProxySync: 0 PRESSURE: 47236500 -306.217 109.464 96.131 109.464 -97.8713 -244.339 96.131 -244.339 -242.994 GPRESSURE: 47236500 -98.5074 103.736 47.8532 74.1171 -92.261 -63.3371 228.705 -139.762 -387.715 PRESSAVG: 47236500 -56.2056 8.83369 11.2145 8.83369 25.6342 23.263 11.2145 23.263 17.7128 GPRESSAVG: 47236500 -55.1937 9.23095 9.92074 8.74267 27.3798 22.6621 12.408 25.3713 15.9795 TIMING: 47236500 CPU: 79269.8, 0.00922232/step Wall: 79269.8, 0.00922232/step, 7.07941 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47236500 1907.6772 10505.7497 6867.9442 86.9347 -81490.0487 672.2577 0.0000 0.0000 24329.8193 -37119.6660 309.1865 -61449.4853 -36938.5216 310.5228 -215.6940 -192.8277 350421.3944 -4.2862 -3.9448 PRESSURE: 47237000 -242.512 140.685 330.344 140.685 -4.86016 -21.926 330.344 -21.926 -142.615 GPRESSURE: 47237000 -197.225 200.53 236.596 1.1567 -141.622 -39.3412 369.242 -153.71 25.921 PRESSAVG: 47237000 19.694 -70.7068 -3.41909 -70.7068 24.4497 11.8774 -3.41909 11.8774 2.99529 GPRESSAVG: 47237000 20.6678 -71.4519 -4.71826 -71.6693 23.9561 13.4669 -5.72809 11.097 5.26371 TIMING: 47237000 CPU: 79274.4, 0.00918313/step Wall: 79274.4, 0.00918313/step, 7.04805 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47237000 1846.1703 10452.7052 6859.1929 89.1351 -81640.2748 662.8220 0.0000 0.0000 24488.3452 -37241.9041 311.2011 -61730.2493 -37058.6750 310.0883 -129.9957 -104.3084 350695.6992 15.7130 16.6292 PRESSURE: 47237500 139.925 -57.9729 103.733 -57.9729 348.037 -11.6749 103.733 -11.6749 -41.4759 GPRESSURE: 47237500 133.197 -17.4135 73.3889 -111.383 385.67 -20.2807 143.822 -88.9878 -11.1215 PRESSAVG: 47237500 -0.843027 -47.2795 67.6391 -47.2795 37.8983 -22.0827 67.6391 -22.0827 4.67919 GPRESSAVG: 47237500 -2.64059 -44.1513 68.5779 -47.917 37.5446 -23.7339 67.7381 -22.5996 3.5238 TIMING: 47237500 CPU: 79279, 0.0091296/step Wall: 79279, 0.0091296/step, 7.0057 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47237500 1860.2161 10490.8797 6826.3679 90.4885 -81510.9965 738.6462 0.0000 0.0000 24389.3824 -37115.0156 309.9434 -61504.3980 -36936.5286 310.0971 148.8286 169.2484 349660.7658 13.9115 12.8093 LDB: ============= START OF LOAD BALANCING ============== 79283.3 LDB: ============== END OF LOAD BALANCING =============== 79283.3 LDB: =============== DONE WITH MIGRATION ================ 79283.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79283.7 LDB: Largest compute 3083 load 0.048428 is 14.7% of average load 0.329466 LDB: Average compute 0.011250 is 3.4% of average load 0.329466 LDB: TIME 79283.7 LOAD: AVG 0.329466 MAX 0.352945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79283.7 LOAD: AVG 0.329466 MAX 0.352945 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79283.7 LOAD: AVG 0.329466 MAX 0.34713 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79283.7 LDB: =============== DONE WITH MIGRATION ================ 79283.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47238000 167.486 -38.3194 43.3378 -38.3194 76.8159 69.4775 43.3378 69.4775 457.11 GPRESSURE: 47238000 99.5335 -68.125 -47.7481 -51.6198 60.8842 109.899 -35.7388 207.193 536.099 PRESSAVG: 47238000 22.8631 -26.0771 -50.8503 -26.0771 34.8412 31.2812 -50.8503 31.2812 -14.9824 GPRESSAVG: 47238000 23.561 -27.6036 -50.6355 -23.8213 34.4042 30.2532 -49.9797 29.8987 -14.8104 TIMING: 47238000 CPU: 79283.6, 0.00919624/step Wall: 79283.6, 0.00919624/step, 7.05556 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47238000 1831.7982 10408.7192 6840.4737 94.8184 -81778.6815 922.3918 0.0000 0.0000 24358.2396 -37322.2407 309.5477 -61680.4803 -37144.7210 309.5150 233.8039 232.1721 351097.7381 14.2406 14.3850 PRESSURE: 47238500 -74.8373 -249.67 88.7696 -249.67 -333.728 -1.13207 88.7696 -1.13207 47.8993 GPRESSURE: 47238500 25.3299 -263.308 -46.7837 -292.845 -391.536 -47.003 140.725 -79.2899 89.6279 PRESSAVG: 47238500 20.355 -51.9407 -25.5201 -51.9407 7.07086 -19.6487 -25.5201 -19.6487 12.1487 GPRESSAVG: 47238500 20.4524 -51.7599 -25.2711 -54.82 7.35342 -17.6826 -25.0957 -18.5049 11.4222 TIMING: 47238500 CPU: 79288.2, 0.00914743/step Wall: 79288.2, 0.00914743/step, 7.01684 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47238500 1870.7087 10327.2312 6832.6296 79.6459 -81316.3552 542.5313 0.0000 0.0000 24406.4666 -37257.1419 310.1606 -61663.6085 -37074.9711 309.8258 -120.2219 -92.1926 348998.7810 13.1915 13.0760 PRESSURE: 47239000 294.413 248.751 -356.104 248.751 248.608 251.789 -356.104 251.789 72.6075 GPRESSURE: 47239000 342.314 81.7388 -386.281 112.059 182.257 271.876 -200.452 117.074 211.291 PRESSAVG: 47239000 23.4591 -2.08469 -14.6555 -2.08469 30.7927 -22.734 -14.6555 -22.734 -3.95079 GPRESSAVG: 47239000 24.1704 -3.04574 -12.7972 -2.00025 30.7277 -21.1239 -13.7896 -22.24 -3.27905 TIMING: 47239000 CPU: 79292.8, 0.00922086/step Wall: 79292.8, 0.00922086/step, 7.07189 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47239000 1929.2186 10423.1334 6827.3124 80.8694 -81433.6077 698.3016 0.0000 0.0000 24238.4206 -37236.3518 308.0250 -61474.7724 -37064.9087 308.9486 205.2096 245.2874 349720.9443 16.7670 17.2063 LDB: ============= START OF LOAD BALANCING ============== 79298 LDB: ============== END OF LOAD BALANCING =============== 79298 LDB: =============== DONE WITH MIGRATION ================ 79298 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79298.4 LDB: Largest compute 3083 load 0.046513 is 14.2% of average load 0.328324 LDB: Average compute 0.011228 is 3.4% of average load 0.328324 LDB: TIME 79298.4 LOAD: AVG 0.328324 MAX 0.352622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79298.4 LOAD: AVG 0.328324 MAX 0.352622 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79298.4 LOAD: AVG 0.328324 MAX 0.344476 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79298.4 LDB: =============== DONE WITH MIGRATION ================ 79298.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47239500 157.232 52.7724 23.045 52.7724 189.237 178.624 23.045 178.624 372.859 GPRESSURE: 47239500 189.191 43.6162 -145.402 -65.8996 189.121 186.454 83.7667 213.571 360.773 PRESSAVG: 47239500 6.22735 -50.8776 13.7771 -50.8776 -32.729 17.3336 13.7771 17.3336 11.6061 GPRESSAVG: 47239500 5.2376 -51.7171 14.2376 -51.0515 -32.7392 17.1237 12.8014 20.0838 10.0738 TIMING: 47239500 CPU: 79297.4, 0.00918798/step Wall: 79297.4, 0.00918798/step, 7.04539 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47239500 1900.8058 10476.5667 6902.0965 98.2516 -81537.5748 575.1939 0.0000 0.0000 24512.3901 -37072.2702 311.5066 -61584.6603 -36892.1608 309.7031 239.7759 246.3616 349535.6786 -4.9652 -5.8093 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 109.941 229.27 142.616 229.27 5.79713 119.042 142.616 119.042 -31.2973 GPRESSURE: 47240000 185.056 112.678 252.227 219.411 141.77 9.63909 31.6195 -52.9442 -139.372 PRESSAVG: 47240000 -36.9322 -68.2514 67.9617 -68.2514 31.4701 -35.6626 67.9617 -35.6626 7.40075 GPRESSAVG: 47240000 -36.5189 -66.8215 69.5457 -70.2492 33.0618 -37.197 66.6358 -34.3094 9.39377 TIMING: 47240000 CPU: 79302, 0.00922233/step Wall: 79302, 0.00922233/step, 7.07045 hours remaining, 3932.718750 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: 47240000 1886.2722 10342.5640 6924.1658 93.6348 -81794.3784 946.8852 0.0000 0.0000 24437.7844 -37163.0720 310.5585 -61600.8564 -36985.5893 310.3890 28.1470 62.4846 349352.5762 0.6462 1.9789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47240000 PRESSURE: 47240500 216.215 -180.049 124.884 -180.049 53.5419 119.423 124.884 119.423 546.924 GPRESSURE: 47240500 339.638 -104.965 248.939 -345.881 98.7423 83.7423 77.1343 103.831 431.967 PRESSAVG: 47240500 51.7406 -54.6859 23.6495 -54.6859 5.84002 -43.6684 23.6495 -43.6684 16.725 GPRESSAVG: 47240500 50.6182 -54.9198 23.5594 -54.8262 6.87522 -42.9315 25.6096 -44.8108 17.5445 TIMING: 47240500 CPU: 79306.6, 0.00922746/step Wall: 79306.6, 0.00922746/step, 7.07311 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47240500 1849.9736 10396.8645 6899.6127 85.5787 -81380.6694 655.0362 0.0000 0.0000 24302.2957 -37191.3081 308.8367 -61493.6038 -37014.8458 309.6281 272.2269 290.1159 349302.1282 24.7685 25.0126 LDB: ============= START OF LOAD BALANCING ============== 79312.8 LDB: ============== END OF LOAD BALANCING =============== 79312.8 LDB: =============== DONE WITH MIGRATION ================ 79312.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79313.1 LDB: Largest compute 3084 load 0.046819 is 14.3% of average load 0.328185 LDB: Average compute 0.011218 is 3.4% of average load 0.328185 LDB: TIME 79313.1 LOAD: AVG 0.328185 MAX 0.353822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79313.1 LOAD: AVG 0.328185 MAX 0.353822 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79313.1 LOAD: AVG 0.328185 MAX 0.345976 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79313.1 LDB: =============== DONE WITH MIGRATION ================ 79313.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47241000 -104.919 -153.938 277.763 -153.938 -303.041 -32.0942 277.763 -32.0942 231.49 GPRESSURE: 47241000 -166.142 54.9366 445.357 -77.8031 -176.468 -211.49 25.2678 97.1617 239.959 PRESSAVG: 47241000 -30.8865 -32.4887 64.4151 -32.4887 22.2429 -25.1597 64.4151 -25.1597 3.27685 GPRESSAVG: 47241000 -30.9912 -31.6471 65.7584 -32.134 22.5308 -27.1286 61.3671 -27.8598 1.87235 TIMING: 47241000 CPU: 79311.2, 0.00923714/step Wall: 79311.2, 0.00923714/step, 7.07924 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47241000 1896.3341 10365.8520 6930.3729 101.6470 -81457.1258 600.2944 0.0000 0.0000 24354.9768 -37207.6486 309.5062 -61562.6254 -37023.0674 310.5635 -58.8231 -34.2171 351500.1073 -1.7889 -2.1960 PRESSURE: 47241500 -23.6606 -179.877 -69.5004 -179.877 628.459 220.308 -69.5004 220.308 49.8728 GPRESSURE: 47241500 78.2174 -124.544 -58.1326 -212.335 455.365 105.272 -59.9554 174.588 177.143 PRESSAVG: 47241500 -9.31075 -13.4294 17.5108 -13.4294 -16.5689 -50.9724 17.5108 -50.9724 34.6214 GPRESSAVG: 47241500 -10.6886 -14.3784 17.3956 -13.3552 -17.8413 -49.8214 17.607 -50.088 35.5755 TIMING: 47241500 CPU: 79315.8, 0.00919197/step Wall: 79315.8, 0.00919197/step, 7.04335 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47241500 1841.5996 10389.3284 6878.4184 101.8215 -81690.0081 640.1766 0.0000 0.0000 24363.3139 -37475.3497 309.6122 -61838.6635 -37296.7424 309.3278 218.2238 236.9085 349805.9717 2.9139 2.3485 PRESSURE: 47242000 -610.268 -294.611 -240.387 -294.611 -477.472 -239.69 -240.387 -239.69 -486.913 GPRESSURE: 47242000 -594.925 -152.366 -272.705 -233.31 -488.511 -82.5737 51.0963 -126.721 -505.551 PRESSAVG: 47242000 -8.56926 -30.0703 61.2291 -30.0703 -1.01245 -33.1653 61.2291 -33.1653 -13.0025 GPRESSAVG: 47242000 -8.13594 -30.1765 61.2391 -29.0072 -0.946474 -33.7333 62.1663 -32.9578 -12.5219 TIMING: 47242000 CPU: 79320.5, 0.00929405/step Wall: 79320.5, 0.00929405/step, 7.12027 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47242000 1823.7071 10371.8936 6863.3388 99.4735 -81516.3129 488.5911 0.0000 0.0000 24308.8442 -37560.4648 308.9200 -61869.3090 -37381.0466 307.5988 -524.8842 -529.6623 350001.0197 -7.5281 -7.2014 PRESSURE: 47242500 37.3032 55.7618 -240.695 55.7618 -785.097 630.023 -240.695 630.023 -239.961 GPRESSURE: 47242500 -22.2989 163.987 -98.8938 14.1651 -609.509 560.66 -187.075 581.709 -233.243 PRESSAVG: 47242500 43.5338 -1.53951 14.0881 -1.53951 3.88377 1.18675 14.0881 1.18675 -24.8968 GPRESSAVG: 47242500 43.821 -2.03779 13.9996 -1.55424 3.98881 1.08287 14.1579 3.31987 -26.552 TIMING: 47242500 CPU: 79325.1, 0.00921665/step Wall: 79325.1, 0.00921665/step, 7.0597 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47242500 1943.5810 10235.1906 6786.7555 87.3353 -81357.1955 538.7892 0.0000 0.0000 24269.3165 -37496.2274 308.4176 -61765.5439 -37315.3009 308.0601 -329.2516 -288.3503 351063.5460 7.5069 7.0859 LDB: ============= START OF LOAD BALANCING ============== 79327.5 LDB: ============== END OF LOAD BALANCING =============== 79327.5 LDB: =============== DONE WITH MIGRATION ================ 79327.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79327.9 LDB: Largest compute 3084 load 0.044291 is 13.6% of average load 0.326312 LDB: Average compute 0.011188 is 3.4% of average load 0.326312 LDB: TIME 79327.9 LOAD: AVG 0.326312 MAX 0.351383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79327.9 LOAD: AVG 0.326312 MAX 0.351383 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79327.9 LOAD: AVG 0.326312 MAX 0.343827 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79327.9 LDB: =============== DONE WITH MIGRATION ================ 79327.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47243000 -116.933 -241.06 -56.4339 -241.06 -274.367 -161.725 -56.4339 -161.725 -1077.66 GPRESSURE: 47243000 -144.579 -123.513 -99.1515 -258.629 -234.642 -266.623 103.827 -63.5104 -997.601 PRESSAVG: 47243000 -15.5414 9.76974 24.759 9.76974 25.2067 -40.438 24.759 -40.438 30.9734 GPRESSAVG: 47243000 -16.1126 9.07967 23.929 9.33495 24.6342 -40.9426 23.3546 -40.5578 30.7048 TIMING: 47243000 CPU: 79329.7, 0.00921804/step Wall: 79329.7, 0.00921804/step, 7.05948 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47243000 1908.9042 10429.7026 6926.9873 102.0919 -81395.5752 570.0631 0.0000 0.0000 24401.7226 -37056.1034 310.1003 -61457.8261 -36884.6555 309.1965 -489.6547 -458.9406 350376.6347 13.5462 13.0755 PRESSURE: 47243500 84.2362 222.153 -19.5111 222.153 -34.4997 -323.773 -19.5111 -323.773 165.965 GPRESSURE: 47243500 104.775 169.761 66.7087 204.323 131.843 -228.14 -8.77163 -330.856 38.4992 PRESSAVG: 47243500 -22.6964 35.54 51.9915 35.54 -23.8825 -34.6887 51.9915 -34.6887 9.01326 GPRESSAVG: 47243500 -23.6769 36.4589 50.7957 36.2014 -23.1334 -33.5632 51.5371 -33.9619 8.20668 TIMING: 47243500 CPU: 79334.3, 0.0091604/step Wall: 79334.3, 0.0091604/step, 7.01407 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47243500 1869.3051 10345.8485 6900.3270 77.4171 -81401.3431 618.3721 0.0000 0.0000 24580.9787 -37009.0945 312.3783 -61590.0732 -36827.1663 310.5521 71.9005 91.7058 350154.7426 -12.5219 -12.8679 PRESSURE: 47244000 852.292 77.5323 45.8106 77.5323 425.316 -287.19 45.8106 -287.19 206.891 GPRESSURE: 47244000 774.044 216.307 198.064 317.94 549.968 -286.945 229.719 -125.631 170.026 PRESSAVG: 47244000 6.99366 -29.2776 -53.8977 -29.2776 18.3089 -12.9104 -53.8977 -12.9104 -3.60889 GPRESSAVG: 47244000 7.77322 -29.2393 -52.9849 -29.9076 18.6248 -15.5258 -54.2595 -12.5351 -3.9522 TIMING: 47244000 CPU: 79338.9, 0.00926649/step Wall: 79338.9, 0.00926649/step, 7.09402 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47244000 1909.1469 10347.0160 6834.2348 83.6421 -81674.3631 870.8262 0.0000 0.0000 24621.0973 -37008.3998 312.8881 -61629.4971 -36828.9392 310.7294 494.8333 498.0129 349461.6135 7.2312 7.4819 LDB: ============= START OF LOAD BALANCING ============== 79342.3 LDB: ============== END OF LOAD BALANCING =============== 79342.3 LDB: =============== DONE WITH MIGRATION ================ 79342.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79342.7 LDB: Largest compute 3084 load 0.044216 is 13.5% of average load 0.328555 LDB: Average compute 0.011227 is 3.4% of average load 0.328555 LDB: TIME 79342.7 LOAD: AVG 0.328555 MAX 0.351384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79342.7 LOAD: AVG 0.328555 MAX 0.351384 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79342.7 LOAD: AVG 0.328555 MAX 0.346382 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79342.7 LDB: =============== DONE WITH MIGRATION ================ 79342.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47244500 68.2375 -104.667 203.571 -104.667 -310.421 -108.754 203.571 -108.754 -300.556 GPRESSURE: 47244500 -50.4949 -30.6728 211.657 -178.165 -153.266 -157.119 301.978 -60.1154 -252.18 PRESSAVG: 47244500 0.85925 -13.0701 33.8828 -13.0701 52.2139 -0.666462 33.8828 -0.666462 18.6501 GPRESSAVG: 47244500 1.62016 -14.9424 32.6972 -13.1987 51.7742 -0.534457 31.5095 -0.0219141 17.8359 TIMING: 47244500 CPU: 79343.5, 0.00925453/step Wall: 79343.5, 0.00925453/step, 7.08357 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47244500 1939.4049 10565.0376 6838.5853 85.9990 -81447.8657 541.6599 0.0000 0.0000 24521.6581 -36955.5209 311.6244 -61477.1791 -36769.6819 311.4257 -180.9130 -151.9804 348729.0302 23.9077 23.7434 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 326.662 37.5323 193.383 37.5323 366.273 -238.241 193.383 -238.241 5.48548 GPRESSURE: 47245000 328.911 -25.1089 132.103 -171.62 450.958 -323.402 92.7139 -93.5937 26.3996 PRESSAVG: 47245000 -87.3011 -40.7146 26.9947 -40.7146 12.4566 -30.2244 26.9947 -30.2244 13.4422 GPRESSAVG: 47245000 -87.2735 -40.773 25.261 -38.9404 12.9801 -31.7973 26.9028 -29.2278 15.0398 TIMING: 47245000 CPU: 79348.2, 0.00926976/step Wall: 79348.2, 0.00926976/step, 7.09394 hours remaining, 3932.718750 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: 47245000 1912.6806 10287.0642 6851.2834 89.7638 -81312.9333 698.2347 0.0000 0.0000 24699.7978 -36774.1089 313.8882 -61473.9066 -36587.6065 311.1702 232.8069 268.7563 350100.1151 -20.4674 -19.7512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47245000 PRESSURE: 47245500 -386.308 -101.725 -235.06 -101.725 327.759 -168.285 -235.06 -168.285 89.1337 GPRESSURE: 47245500 -190.565 28.4166 28.8556 -53.1049 225.283 -122.665 -164.437 -85.3544 63.5204 PRESSAVG: 47245500 17.8807 16.1602 -30.6541 16.1602 -6.10115 -14.2469 -30.6541 -14.2469 -18.723 GPRESSAVG: 47245500 17.8865 18.0741 -30.8104 15.9465 -6.92967 -13.9013 -30.3236 -13.2826 -19.6556 TIMING: 47245500 CPU: 79352.8, 0.00920088/step Wall: 79352.8, 0.00920088/step, 7.03995 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47245500 1879.0384 10601.9711 6913.7628 87.5047 -81290.3683 490.7052 0.0000 0.0000 24570.9317 -36746.4544 312.2506 -61317.3861 -36566.9822 311.4876 10.1948 32.7460 351082.0569 -2.3145 -2.8996 LDB: ============= START OF LOAD BALANCING ============== 79357 LDB: ============== END OF LOAD BALANCING =============== 79357 LDB: =============== DONE WITH MIGRATION ================ 79357 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79357.4 LDB: Largest compute 1040 load 0.042984 is 13.1% of average load 0.327435 LDB: Average compute 0.011236 is 3.4% of average load 0.327435 LDB: TIME 79357.4 LOAD: AVG 0.327435 MAX 0.359887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79357.4 LOAD: AVG 0.327435 MAX 0.359887 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79357.4 LOAD: AVG 0.327435 MAX 0.345105 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79357.4 LDB: =============== DONE WITH MIGRATION ================ 79357.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47246000 293.028 -116.924 -154.692 -116.924 314.647 350.253 -154.692 350.253 -211.959 GPRESSURE: 47246000 270.768 -17.9042 -118.419 -195.804 260.109 390.121 -37.209 477.07 -9.09688 PRESSAVG: 47246000 5.01053 13.199 -8.98601 13.199 -20.2411 -48.0166 -8.98601 -48.0166 0.183442 GPRESSAVG: 47246000 3.89264 13.3977 -9.87814 11.9024 -19.6459 -49.4782 -10.6549 -48.233 1.58038 TIMING: 47246000 CPU: 79357.3, 0.00914144/step Wall: 79357.3, 0.00914144/step, 6.9932 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47246000 1919.5049 10319.6507 6870.9639 94.4654 -81240.0006 667.8165 0.0000 0.0000 24332.2653 -37035.3339 309.2176 -61367.5992 -36859.0505 310.3941 131.9051 173.9266 350043.6954 -5.0157 -4.7243 PRESSURE: 47246500 -173.296 307.781 -170.737 307.781 -396.814 185.944 -170.737 185.944 -10.6702 GPRESSURE: 47246500 -288.267 152.988 -309.049 131.435 -366.122 205.813 -158.996 191.26 114.659 PRESSAVG: 47246500 24.8007 -36.121 -50.7363 -36.121 10.2753 -10.3086 -50.7363 -10.3086 0.833458 GPRESSAVG: 47246500 23.8251 -36.745 -50.3748 -35.6394 8.62113 -10.2016 -51.9502 -10.7688 0.510294 TIMING: 47246500 CPU: 79361.9, 0.00922878/step Wall: 79361.9, 0.00922878/step, 7.05874 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47246500 1912.9025 10512.7919 6876.9280 85.2902 -81124.0252 446.5130 0.0000 0.0000 24261.5898 -37028.0098 308.3194 -61289.5996 -36843.8138 310.7419 -193.5932 -179.9100 350440.1980 11.9698 10.9855 PRESSURE: 47247000 123.786 -212.46 194.85 -212.46 458.193 -377.417 194.85 -377.417 282.286 GPRESSURE: 47247000 57.2807 -181.306 92.9808 -243.038 521.039 -410.213 95.5967 -232.695 339.866 PRESSAVG: 47247000 -56.9709 -17.7651 -12.6182 -17.7651 34.6723 -18.6698 -12.6182 -18.6698 4.5201 GPRESSAVG: 47247000 -57.642 -18.2501 -12.2111 -17.6809 35.1259 -18.3494 -12.7243 -18.9168 4.8609 TIMING: 47247000 CPU: 79366.6, 0.00921153/step Wall: 79366.6, 0.00921153/step, 7.04426 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47247000 1883.9431 10469.3350 6840.4741 81.4681 -81423.5183 734.4157 0.0000 0.0000 24318.8173 -37095.0651 309.0467 -61413.8824 -36917.1923 310.0520 288.0886 306.0620 349922.2807 -5.9262 -5.8851 LDB: ============= START OF LOAD BALANCING ============== 79371.8 LDB: ============== END OF LOAD BALANCING =============== 79371.8 LDB: =============== DONE WITH MIGRATION ================ 79371.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79372.1 LDB: Largest compute 454 load 0.044988 is 13.6% of average load 0.330097 LDB: Average compute 0.011252 is 3.4% of average load 0.330097 LDB: TIME 79372.1 LOAD: AVG 0.330097 MAX 0.35862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79372.1 LOAD: AVG 0.330097 MAX 0.35862 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79372.1 LOAD: AVG 0.330097 MAX 0.347358 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79372.1 LDB: =============== DONE WITH MIGRATION ================ 79372.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47247500 -351.747 -31.0692 432.54 -31.0692 312.803 429.304 432.54 429.304 -287.421 GPRESSURE: 47247500 -296.596 -252.44 345.154 3.68116 175.548 411.994 314.929 125.256 -139.439 PRESSAVG: 47247500 -34.3666 -30.3407 23.902 -30.3407 24.0299 -30.822 23.902 -30.822 -24.5415 GPRESSAVG: 47247500 -35.9731 -31.4924 23.006 -29.2539 24.7489 -30.118 23.7646 -30.9783 -23.6028 TIMING: 47247500 CPU: 79371.2, 0.00921456/step Wall: 79371.2, 0.00921456/step, 7.0453 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47247500 1946.5776 10540.2000 6865.8676 99.5708 -81339.6704 570.8741 0.0000 0.0000 24465.0591 -36851.5211 310.9052 -61316.5802 -36670.9808 310.6152 -108.7883 -86.8291 350865.0834 -11.6261 -11.6090 PRESSURE: 47248000 -245.195 72.2617 -58.6405 72.2617 131.752 438.684 -58.6405 438.684 -642.168 GPRESSURE: 47248000 -192.035 -48.116 -21.5531 124.829 145.038 355.121 2.45752 462.761 -648.956 PRESSAVG: 47248000 -6.15877 -48.6154 2.59594 -48.6154 46.1031 -25.6209 2.59594 -25.6209 -5.67757 GPRESSAVG: 47248000 -6.3589 -48.1813 5.16542 -47.4792 45.4968 -24.7855 1.10397 -26.5418 -5.13605 TIMING: 47248000 CPU: 79375.7, 0.00915743/step Wall: 79375.7, 0.00915743/step, 7.00035 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47248000 1964.5607 10306.3954 6868.5898 80.6716 -81217.9360 468.2422 0.0000 0.0000 24477.5107 -37051.9656 311.0634 -61529.4763 -36875.3225 310.6943 -251.8701 -231.9841 351936.8088 11.4223 11.3339 PRESSURE: 47248500 73.8194 -482.216 -90.4699 -482.216 460.938 -20.7123 -90.4699 -20.7123 839.186 GPRESSURE: 47248500 204.544 -521.011 -90.3583 -291.077 361.357 77.1703 90.0818 47.3235 846.421 PRESSAVG: 47248500 -34.095 -4.53521 -19.7162 -4.53521 30.2493 26.6811 -19.7162 26.6811 -4.5391 GPRESSAVG: 47248500 -34.8312 -3.69915 -20.4825 -5.09577 28.6682 27.9331 -19.9947 25.4155 -2.82322 TIMING: 47248500 CPU: 79380.3, 0.00911272/step Wall: 79380.3, 0.00911272/step, 6.9649 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47248500 1888.3217 10449.2168 6874.3913 89.0982 -81268.8606 663.5426 0.0000 0.0000 24508.9357 -36795.3543 311.4627 -61304.2900 -36617.4207 310.3967 457.9811 470.7742 351955.6041 -2.7949 -2.9954 LDB: ============= START OF LOAD BALANCING ============== 79386.4 LDB: ============== END OF LOAD BALANCING =============== 79386.4 LDB: =============== DONE WITH MIGRATION ================ 79386.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79386.8 LDB: Largest compute 3084 load 0.047725 is 14.6% of average load 0.327818 LDB: Average compute 0.011224 is 3.4% of average load 0.327818 LDB: TIME 79386.8 LOAD: AVG 0.327818 MAX 0.36103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79386.8 LOAD: AVG 0.327818 MAX 0.36103 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79386.8 LOAD: AVG 0.327818 MAX 0.34534 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79386.8 LDB: =============== DONE WITH MIGRATION ================ 79386.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47249000 -465.505 384.442 47.3853 384.442 -185.481 123.187 47.3853 123.187 465.197 GPRESSURE: 47249000 -395.056 229.203 -30.809 320.222 -132.25 253.976 -32.8117 62.0291 388.214 PRESSAVG: 47249000 -76.9312 -13.7248 6.63575 -13.7248 81.815 -28.8906 6.63575 -28.8906 -9.73634 GPRESSAVG: 47249000 -76.2539 -16.2566 5.88756 -12.6754 81.5559 -28.932 7.59745 -27.0268 -10.7423 TIMING: 47249000 CPU: 79384.9, 0.00918049/step Wall: 79384.9, 0.00918049/step, 7.01543 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47249000 1971.1968 10332.5245 6900.1380 91.4557 -81288.5547 653.7259 0.0000 0.0000 24126.0484 -37213.4654 306.5970 -61339.5139 -37030.6549 309.8266 -61.9299 -46.3640 350578.0939 -1.6175 -1.8134 PRESSURE: 47249500 -148.53 126.026 91.6388 126.026 -347.252 127.955 91.6388 127.955 612.125 GPRESSURE: 47249500 -207.131 -31.0446 90.6794 150.993 -250.638 120.116 181.431 232.428 633.112 PRESSAVG: 47249500 -75.5585 1.06598 -3.18763 1.06598 -4.98885 -53.3116 -3.18763 -53.3116 13.0811 GPRESSAVG: 47249500 -76.2357 0.23241 -4.06194 0.973366 -3.35958 -55.3471 -3.59351 -53.2963 13.8256 TIMING: 47249500 CPU: 79389.5, 0.00915032/step Wall: 79389.5, 0.00915032/step, 6.9911 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47249500 1947.1297 10550.0790 6903.7503 100.1676 -81489.6531 620.7369 0.0000 0.0000 24337.8121 -37029.9775 309.2881 -61367.7896 -36859.7889 309.4035 38.7809 58.4477 350925.2686 -22.4887 -21.9232 PRESSURE: 47250000 442.116 -254.54 -347.103 -254.54 -94.1436 188.769 -347.103 188.769 349.652 GPRESSURE: 47250000 576.436 -127.031 -308.112 -183.88 -36.9022 148.694 -138.982 -33.8769 226.562 PRESSAVG: 47250000 -28.3521 -32.4977 -6.79919 -32.4977 50.143 -23.0665 -6.79919 -23.0665 33.3646 GPRESSAVG: 47250000 -26.3563 -32.3248 -5.61954 -31.9264 47.749 -23.7808 -6.46017 -20.4055 33.1728 TIMING: 47250000 CPU: 79394, 0.00916108/step Wall: 79394, 0.00916108/step, 6.99805 hours remaining, 3932.718750 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: 47250000 1839.4323 10591.1910 6877.0805 79.9868 -81430.9579 582.4470 0.0000 0.0000 24529.5893 -36931.2310 311.7252 -61460.8203 -36755.4003 310.6434 232.5417 255.3651 349437.9162 18.3852 18.1885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47250000 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: 47250500 -25.74 -127.044 216.143 -127.044 -314.785 83.9955 216.143 83.9955 -65.2879 GPRESSURE: 47250500 -41.4992 -60.196 109.028 14.4485 -117.966 85.1988 171.812 70.0763 -153.251 PRESSAVG: 47250500 -7.48448 -31.7384 -26.7734 -31.7384 -19.0884 -12.78 -26.7734 -12.78 -19.7015 GPRESSAVG: 47250500 -8.54001 -32.9051 -29.6031 -31.152 -18.2427 -9.54458 -28.3926 -12.5131 -21.3317 TIMING: 47250500 CPU: 79398.6, 0.00917512/step Wall: 79398.6, 0.00917512/step, 7.0075 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47250500 1913.2280 10423.6487 6910.8002 89.6049 -81610.4131 599.4308 0.0000 0.0000 24399.9679 -37273.7326 310.0780 -61673.7005 -37092.0592 310.3759 -135.2709 -104.2386 351312.9162 -15.4248 -16.0381 LDB: ============= START OF LOAD BALANCING ============== 79401.1 LDB: ============== END OF LOAD BALANCING =============== 79401.1 LDB: =============== DONE WITH MIGRATION ================ 79401.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79401.5 LDB: Largest compute 3084 load 0.047321 is 14.4% of average load 0.327878 LDB: Average compute 0.011208 is 3.4% of average load 0.327878 LDB: TIME 79401.5 LOAD: AVG 0.327878 MAX 0.350006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79401.5 LOAD: AVG 0.327878 MAX 0.350006 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79401.5 LOAD: AVG 0.327878 MAX 0.343772 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79401.5 LDB: =============== DONE WITH MIGRATION ================ 79401.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47251000 102.317 -120.551 13.5035 -120.551 119.016 -87.7442 13.5035 -87.7442 264.691 GPRESSURE: 47251000 52.6973 -165.307 -112.565 -235.876 131.349 -61.0093 0.978762 163.649 347.91 PRESSAVG: 47251000 24.7324 12.6899 -31.4251 12.6899 9.11346 -27.17 -31.4251 -27.17 -0.882707 GPRESSAVG: 47251000 24.1835 10.7217 -31.2727 13.7669 7.08465 -27.1867 -32.1914 -27.3607 0.0794705 TIMING: 47251000 CPU: 79403.2, 0.00916384/step Wall: 79403.2, 0.00916384/step, 6.99761 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47251000 1925.4956 10429.4414 6924.1807 92.3832 -81823.7054 838.1077 0.0000 0.0000 24303.1001 -37310.9966 308.8470 -61614.0967 -37119.6934 309.9999 162.0079 177.3190 350590.5484 10.9877 10.4492 PRESSURE: 47251500 137.872 -85.9866 37.2407 -85.9866 243.775 133.431 37.2407 133.431 249.205 GPRESSURE: 47251500 99.5806 -115.012 -6.88001 -84.282 225.747 65.4809 110.094 182.418 280.867 PRESSAVG: 47251500 -10.3563 63.9288 13.3312 63.9288 -18.3545 22.2171 13.3312 22.2171 -25.1634 GPRESSAVG: 47251500 -9.62603 63.859 13.8768 64.3895 -17.3538 20.6172 12.8383 21.1425 -26.2398 TIMING: 47251500 CPU: 79407.8, 0.00917271/step Wall: 79407.8, 0.00917271/step, 7.00311 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47251500 1896.7815 10435.2402 6855.7531 90.7374 -81844.1519 830.9473 0.0000 0.0000 24500.5548 -37234.1377 311.3562 -61734.6925 -37048.5136 309.6240 210.2839 202.0647 350080.0387 -17.9581 -17.7399 PRESSURE: 47252000 -813.895 -190.197 28.527 -190.197 -175.996 186.469 28.527 186.469 -83.8917 GPRESSURE: 47252000 -800.052 -146.257 -26.3002 -93.9885 -69.2182 -51.8094 88.2097 236.881 -134.853 PRESSAVG: 47252000 18.9393 28.0884 3.05739 28.0884 13.3657 -73.154 3.05739 -73.154 28.3136 GPRESSAVG: 47252000 16.7585 27.0645 3.49042 27.8266 11.4664 -72.6318 3.21264 -72.7133 29.419 TIMING: 47252000 CPU: 79412.4, 0.00915822/step Wall: 79412.4, 0.00915822/step, 6.99078 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47252000 1864.0445 10477.3476 6851.9201 80.1912 -81130.2013 292.2844 0.0000 0.0000 24426.2394 -37138.1740 310.4118 -61564.4135 -36953.0377 310.0928 -357.9277 -334.7079 351570.0521 20.2062 19.2146 LDB: ============= START OF LOAD BALANCING ============== 79415.8 LDB: ============== END OF LOAD BALANCING =============== 79415.8 LDB: =============== DONE WITH MIGRATION ================ 79415.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79416.1 LDB: Largest compute 3083 load 0.046910 is 14.4% of average load 0.326323 LDB: Average compute 0.011196 is 3.4% of average load 0.326323 LDB: TIME 79416.1 LOAD: AVG 0.326323 MAX 0.354271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79416.1 LOAD: AVG 0.326323 MAX 0.354271 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79416.1 LOAD: AVG 0.326323 MAX 0.342724 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79416.1 LDB: =============== DONE WITH MIGRATION ================ 79416.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47252500 -429.994 -40.39 258.31 -40.39 155.1 -287.733 258.31 -287.733 950.809 GPRESSURE: 47252500 -292.968 -124.449 331.139 21.3092 129.413 -254.251 132.071 4.818 908.374 PRESSAVG: 47252500 -30.9257 39.1231 3.86754 39.1231 20.5694 -18.8946 3.86754 -18.8946 20.2979 GPRESSAVG: 47252500 -30.3556 39.4431 2.6806 37.7154 20.9035 -17.7398 3.8791 -15.2609 21.2266 TIMING: 47252500 CPU: 79417, 0.00915009/step Wall: 79417, 0.00915009/step, 6.9833 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47252500 1887.8575 10442.1670 6879.8513 80.1617 -81569.4484 695.6916 0.0000 0.0000 24424.6931 -37159.0262 310.3922 -61583.7193 -36977.4590 310.8013 225.3050 248.2727 350674.2412 3.3139 3.9248 PRESSURE: 47253000 -73.8023 -130.589 67.6703 -130.589 -383.58 -312.069 67.6703 -312.069 35.2645 GPRESSURE: 47253000 67.9423 -35.1098 165.324 -17.9897 -286.422 -129.102 219.504 -292.62 -127.551 PRESSAVG: 47253000 14.6781 -35.8769 36.2346 -35.8769 -20.6973 -14.3807 36.2346 -14.3807 -20.3926 GPRESSAVG: 47253000 14.9286 -35.6625 35.5415 -37.5413 -20.7334 -13.6454 37.4507 -15.6919 -20.4874 TIMING: 47253000 CPU: 79421.5, 0.00913822/step Wall: 79421.5, 0.00913822/step, 6.97297 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47253000 1958.8500 10393.2080 6881.3413 92.5634 -81287.0067 465.7216 0.0000 0.0000 24374.0813 -37121.2410 309.7490 -61495.3224 -36940.8296 310.9942 -140.7061 -115.3434 351591.9657 -8.8039 -8.7641 PRESSURE: 47253500 231.009 93.95 -523.914 93.95 -286.497 94.2505 -523.914 94.2505 4.46361 GPRESSURE: 47253500 132.046 11.9453 -486.919 160.101 -277.839 133.894 -498.653 105.446 162.644 PRESSAVG: 47253500 -38.4232 6.95399 6.75949 6.95399 -8.22581 -2.22146 6.75949 -2.22146 -13.4037 GPRESSAVG: 47253500 -38.8504 8.60823 7.63959 8.42564 -9.00176 -4.03216 6.12099 -3.05142 -12.3158 TIMING: 47253500 CPU: 79426.1, 0.00915945/step Wall: 79426.1, 0.00915945/step, 6.9879 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47253500 1908.9573 10390.5391 6864.5264 88.4352 -81501.0211 605.7457 0.0000 0.0000 24314.5233 -37328.2941 308.9921 -61642.8174 -37149.9631 309.4948 -17.0082 5.6171 349547.5668 -20.0176 -20.0560 LDB: ============= START OF LOAD BALANCING ============== 79430.4 LDB: ============== END OF LOAD BALANCING =============== 79430.4 LDB: =============== DONE WITH MIGRATION ================ 79430.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79430.8 LDB: Largest compute 454 load 0.045210 is 13.8% of average load 0.328718 LDB: Average compute 0.011243 is 3.4% of average load 0.328718 LDB: TIME 79430.8 LOAD: AVG 0.328718 MAX 0.352087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79430.8 LOAD: AVG 0.328718 MAX 0.352087 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79430.8 LOAD: AVG 0.328718 MAX 0.346375 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79430.8 LDB: =============== DONE WITH MIGRATION ================ 79430.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47254000 -185.183 211.159 -5.83962 211.159 248.108 196.693 -5.83962 196.693 -292.232 GPRESSURE: 47254000 -164.907 -13.9581 -93.3623 137.322 139.377 195.819 142.694 165.578 -160.981 PRESSAVG: 47254000 -9.207 53.7415 -34.4527 53.7415 27.1751 -9.08308 -34.4527 -9.08308 -6.38849 GPRESSAVG: 47254000 -8.29639 53.3518 -32.9677 51.8089 27.9157 -9.54489 -35.1878 -8.56858 -6.16614 TIMING: 47254000 CPU: 79430.7, 0.00919716/step Wall: 79430.7, 0.00919716/step, 7.01539 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47254000 1937.0580 10489.5234 6873.7824 95.8349 -81466.8604 595.2911 0.0000 0.0000 24295.3331 -37180.0375 308.7483 -61475.3706 -37012.7650 309.7493 -76.4359 -62.1704 350639.6910 3.8599 4.4844 PRESSURE: 47254500 -218.891 -153.328 453.513 -153.328 389.539 -38.9641 453.513 -38.9641 -199.362 GPRESSURE: 47254500 -172.599 34.9171 330.046 -185.554 449.243 -173.614 342.105 -76.1979 -245.265 PRESSAVG: 47254500 -46.8085 15.2658 -63.7292 15.2658 20.1876 26.1459 -63.7292 26.1459 -21.4611 GPRESSAVG: 47254500 -48.0217 16.1733 -63.4924 18.0973 19.6828 24.7363 -61.8607 25.8439 -21.07 TIMING: 47254500 CPU: 79435.3, 0.00918831/step Wall: 79435.3, 0.00918831/step, 7.00736 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47254500 1933.9698 10425.2731 6910.1132 83.3267 -81572.3320 603.5413 0.0000 0.0000 24364.5687 -37251.5391 309.6281 -61616.1079 -37068.2234 309.8776 -9.5714 10.4597 349901.0930 -16.0273 -16.4696 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 97.7354 389.698 -186.511 389.698 472.279 91.8718 -186.511 91.8718 476.757 GPRESSURE: 47255000 200.56 187.43 -250.291 231.332 512.073 1.6218 -24.5049 -37.5311 422.563 PRESSAVG: 47255000 -6.21955 0.720153 -27.2263 0.720153 -42.557 41.3015 -27.2263 41.3015 -11.0663 GPRESSAVG: 47255000 -5.82463 -0.00055492 -27.2174 0.12477 -44.1988 40.0453 -25.9934 41.7141 -11.0064 TIMING: 47255000 CPU: 79439.9, 0.00918272/step Wall: 79439.9, 0.00918272/step, 7.00182 hours remaining, 3932.718750 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: 47255000 1959.3926 10330.2510 6886.8723 87.6325 -81522.0713 830.1337 0.0000 0.0000 24368.1232 -37059.6660 309.6733 -61427.7892 -36885.7020 309.8978 348.9240 378.3987 349666.4425 -19.9476 -20.3433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47255000 LDB: ============= START OF LOAD BALANCING ============== 79445.1 LDB: ============== END OF LOAD BALANCING =============== 79445.1 LDB: =============== DONE WITH MIGRATION ================ 79445.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79445.5 LDB: Largest compute 1184 load 0.043655 is 13.3% of average load 0.327947 LDB: Average compute 0.011218 is 3.4% of average load 0.327947 LDB: TIME 79445.5 LOAD: AVG 0.327947 MAX 0.347436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79445.5 LOAD: AVG 0.327947 MAX 0.347436 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79445.5 LOAD: AVG 0.327947 MAX 0.345395 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79445.5 LDB: =============== DONE WITH MIGRATION ================ 79445.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47255500 -226.589 -173.224 -92.9412 -173.224 889.763 222.78 -92.9412 222.78 -130.584 GPRESSURE: 47255500 -152.935 -294.463 27.6957 -104.391 693.722 321.931 -211.197 123.061 25.9305 PRESSAVG: 47255500 -24.0276 -1.90359 -48.2304 -1.90359 49.8308 -63.1314 -48.2304 -63.1314 -3.90348 GPRESSAVG: 47255500 -23.4972 -3.53127 -49.1032 -1.99222 48.0339 -63.5687 -50.4123 -61.6397 -3.29717 TIMING: 47255500 CPU: 79444.5, 0.00918115/step Wall: 79444.5, 0.00918115/step, 6.99935 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47255500 1903.9805 10416.6920 6901.6711 103.0698 -81450.6974 617.8500 0.0000 0.0000 24478.9274 -37028.5065 311.0814 -61507.4340 -36852.0555 310.8169 177.5304 188.9059 349653.9154 7.2999 7.0798 PRESSURE: 47256000 96.516 446.752 -169.306 446.752 108.759 -402.641 -169.306 -402.641 538.949 GPRESSURE: 47256000 122.774 330.909 -100.321 375.123 196.755 -445.89 -149.184 -283.477 578.707 PRESSAVG: 47256000 -45.2297 66.4194 41.3448 66.4194 35.5503 -12.6158 41.3448 -12.6158 -7.0879 GPRESSAVG: 47256000 -45.1547 64.9387 40.7131 65.8505 36.1289 -13.7728 43.6085 -13.5085 -6.59698 TIMING: 47256000 CPU: 79449, 0.00912634/step Wall: 79449, 0.00912634/step, 6.9563 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47256000 1894.6956 10545.9352 6849.6237 71.7184 -81289.1118 619.7992 0.0000 0.0000 24360.6254 -36946.7144 309.5780 -61307.3398 -36769.0011 311.6806 248.0745 299.4119 350170.5611 -5.5891 -5.2076 PRESSURE: 47256500 509.689 332.717 307.691 332.717 262.917 -33.7907 307.691 -33.7907 -70.0201 GPRESSURE: 47256500 584.69 259.09 316.663 297.2 197.841 -35.597 402.097 -32.174 25.071 PRESSAVG: 47256500 17.5633 35.7735 28.8371 35.7735 21.2654 -28.0665 28.8371 -28.0665 29.5059 GPRESSAVG: 47256500 15.6387 36.853 30.5194 35.7464 20.126 -28.593 30.0284 -27.6462 30.1482 TIMING: 47256500 CPU: 79453.6, 0.00913551/step Wall: 79453.6, 0.00913551/step, 6.96202 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47256500 1864.1844 10413.5086 6810.3008 95.1999 -81400.6553 710.0738 0.0000 0.0000 24361.2644 -37146.1234 309.5861 -61507.3878 -36969.7012 310.6488 234.1953 269.2008 349159.0287 22.7782 21.9709 LDB: ============= START OF LOAD BALANCING ============== 79459.7 LDB: ============== END OF LOAD BALANCING =============== 79459.7 LDB: =============== DONE WITH MIGRATION ================ 79459.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79460.1 LDB: Largest compute 3084 load 0.043387 is 13.2% of average load 0.328310 LDB: Average compute 0.011200 is 3.4% of average load 0.328310 LDB: TIME 79460.1 LOAD: AVG 0.32831 MAX 0.347068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79460.1 LOAD: AVG 0.32831 MAX 0.347068 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79460.1 LOAD: AVG 0.32831 MAX 0.344469 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79460.1 LDB: =============== DONE WITH MIGRATION ================ 79460.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47257000 38.4325 -170.793 -441.563 -170.793 -591.245 -214.814 -441.563 -214.814 246.718 GPRESSURE: 47257000 130.621 -108.501 -389.508 -113.826 -498.086 -124.784 -186.404 74.3114 183.274 PRESSAVG: 47257000 63.5787 32.2189 24.2499 32.2189 -27.9499 -18.8183 24.2499 -18.8183 12.6234 GPRESSAVG: 47257000 64.7722 33.815 23.3299 34.1972 -25.7622 -20.4282 24.1768 -18.9218 13.8746 TIMING: 47257000 CPU: 79458.2, 0.00915997/step Wall: 79458.2, 0.00915997/step, 6.97939 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47257000 1920.3735 10295.0029 6885.2398 86.1973 -81305.8594 634.4788 0.0000 0.0000 24396.4534 -37088.1138 310.0333 -61484.5672 -36917.2852 309.7899 -102.0313 -61.3972 350050.9529 16.0841 17.6282 PRESSURE: 47257500 204.945 -120.366 -108.333 -120.366 202.181 -179.768 -108.333 -179.768 -32.1878 GPRESSURE: 47257500 242.321 -46.8266 -190.767 -324.037 210.388 -285.789 -92.9755 -140.404 -41.2751 PRESSAVG: 47257500 110.24 45.5422 -3.93362 45.5422 -119.446 -34.2905 -3.93362 -34.2905 -2.17411 GPRESSAVG: 47257500 108.871 46.2954 -4.21276 43.8059 -119.547 -36.7692 -2.89587 -32.713 -1.03393 TIMING: 47257500 CPU: 79462.8, 0.00915994/step Wall: 79462.8, 0.00915994/step, 6.97809 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47257500 1870.3508 10458.6637 6895.0542 80.2959 -81563.4096 675.1753 0.0000 0.0000 24454.7560 -37129.1136 310.7742 -61583.8696 -36946.1207 309.3820 124.9794 137.1447 350394.8482 -3.7932 -3.9034 PRESSURE: 47258000 -237.863 109.782 10.787 109.782 -318.359 178.837 10.787 178.837 -274.671 GPRESSURE: 47258000 -217.927 -0.687184 -70.5719 81.6517 -256.279 92.0299 186.751 93.4336 -347.272 PRESSAVG: 47258000 11.6961 -1.0069 -15.5081 -1.0069 -17.7417 -32.0105 -15.5081 -32.0105 23.8877 GPRESSAVG: 47258000 11.2908 -3.21948 -14.0714 0.613777 -19.0379 -31.8199 -15.3501 -31.9708 23.9861 TIMING: 47258000 CPU: 79467.3, 0.0091326/step Wall: 79467.3, 0.0091326/step, 6.956 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47258000 1932.6833 10470.9947 6863.4598 87.3624 -81526.3981 669.6518 0.0000 0.0000 24289.8594 -37212.3867 308.6787 -61502.2461 -37029.1641 309.7620 -276.9642 -273.8258 349921.0881 5.9474 5.4130 PRESSURE: 47258500 144.834 -287.401 31.0578 -287.401 -258.976 -300.905 31.0578 -300.905 -743.5 GPRESSURE: 47258500 43.4271 -325.345 148.977 -298.166 -189.046 -257.007 -176.006 -18.0299 -678.121 PRESSAVG: 47258500 91.3387 19.7427 -83.9065 19.7427 -37.6897 20.0606 -83.9065 20.0606 -0.527004 GPRESSAVG: 47258500 91.4124 19.5697 -84.4962 18.1935 -37.8954 19.5035 -86.6345 19.7013 -0.883555 TIMING: 47258500 CPU: 79471.9, 0.00918222/step Wall: 79471.9, 0.00918222/step, 6.99251 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47258500 1873.5011 10460.6578 6872.5216 93.5179 -81448.7161 603.3096 0.0000 0.0000 24394.4039 -37150.8040 310.0073 -61545.2080 -36964.7579 310.8445 -285.8806 -274.5798 349902.5279 17.7074 17.5445 LDB: ============= START OF LOAD BALANCING ============== 79474.4 LDB: ============== END OF LOAD BALANCING =============== 79474.4 LDB: =============== DONE WITH MIGRATION ================ 79474.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79474.8 LDB: Largest compute 3084 load 0.046056 is 14.0% of average load 0.329466 LDB: Average compute 0.011233 is 3.4% of average load 0.329466 LDB: TIME 79474.8 LOAD: AVG 0.329466 MAX 0.352785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79474.8 LOAD: AVG 0.329466 MAX 0.352785 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79474.8 LOAD: AVG 0.329466 MAX 0.346667 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79474.8 LDB: =============== DONE WITH MIGRATION ================ 79474.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47259000 -512.353 -171.639 41.4444 -171.639 -168.137 293.714 41.4444 293.714 333.225 GPRESSURE: 47259000 -355.772 -183.883 -145.033 -154.647 -296.075 233.031 120.018 401.008 249.493 PRESSAVG: 47259000 -20.0726 68.0692 -39.9496 68.0692 20.1081 78.6436 -39.9496 78.6436 2.7403 GPRESSAVG: 47259000 -20.4688 67.3816 -39.812 66.8704 19.1146 79.1401 -37.4043 79.0099 1.78693 TIMING: 47259000 CPU: 79476.5, 0.00923438/step Wall: 79476.5, 0.00923438/step, 7.03095 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47259000 1951.1338 10455.9667 6840.0231 94.1413 -81153.8211 528.6394 0.0000 0.0000 24491.3331 -36792.5836 311.2390 -61283.9168 -36606.4705 311.0287 -115.7550 -134.1179 350664.1604 0.9253 0.1442 PRESSURE: 47259500 -320.509 211.103 -227.254 211.103 -114.291 90.6615 -227.254 90.6615 -369.427 GPRESSURE: 47259500 -358.147 -29.7277 -91.1569 174.734 27.814 202.607 -577.078 50.0788 -385.791 PRESSAVG: 47259500 38.503 10.5625 -28.2493 10.5625 3.56549 1.54401 -28.2493 1.54401 9.74279 GPRESSAVG: 47259500 38.8166 13.2494 -29.7933 11.4288 3.22062 0.71158 -29.256 -1.39258 10.5555 TIMING: 47259500 CPU: 79481.1, 0.00914227/step Wall: 79481.1, 0.00914227/step, 6.95955 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47259500 1947.2859 10510.6577 6903.2346 95.6671 -81452.6187 576.5915 0.0000 0.0000 24626.2004 -36792.9815 312.9530 -61419.1819 -36615.9458 311.9869 -268.0756 -238.7080 349602.4572 17.2704 17.5309 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 -321.442 140.57 -177.75 140.57 -51.0321 -206.835 -177.75 -206.835 -101.838 GPRESSURE: 47260000 -376.413 194.014 -37.6099 -82.07 -11.0477 -265.566 -224.886 -230.712 -85.5254 PRESSAVG: 47260000 -53.4472 56.8882 25.7446 56.8882 57.6045 26.1262 25.7446 26.1262 -3.7117 GPRESSAVG: 47260000 -54.7326 55.8615 25.2696 56.3466 57.4031 26.059 25.4554 26.9043 -4.21087 TIMING: 47260000 CPU: 79485.7, 0.00915715/step Wall: 79485.7, 0.00915715/step, 6.96961 hours remaining, 3932.718750 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: 47260000 1893.5137 10445.3131 6903.4284 91.4403 -81064.8896 365.2779 0.0000 0.0000 24400.4847 -36965.4315 310.0845 -61365.9161 -36788.9176 311.3548 -158.1041 -157.6620 351698.1982 0.1485 -0.5134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47260000 LDB: ============= START OF LOAD BALANCING ============== 79489.1 LDB: ============== END OF LOAD BALANCING =============== 79489.1 LDB: =============== DONE WITH MIGRATION ================ 79489.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79489.4 LDB: Largest compute 3083 load 0.043472 is 13.2% of average load 0.329156 LDB: Average compute 0.011219 is 3.4% of average load 0.329156 LDB: TIME 79489.4 LOAD: AVG 0.329156 MAX 0.356607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79489.4 LOAD: AVG 0.329156 MAX 0.356607 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79489.4 LOAD: AVG 0.329156 MAX 0.346849 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79489.5 LDB: =============== DONE WITH MIGRATION ================ 79489.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47260500 -318.661 390.558 87.681 390.558 316.171 -302.758 87.681 -302.758 244.541 GPRESSURE: 47260500 -185.877 302.322 16.7614 294.525 222.422 -284.655 67.2977 -435.242 277.464 PRESSAVG: 47260500 -26.5355 50.7735 -10.9131 50.7735 43.4701 12.3785 -10.9131 12.3785 35.7471 GPRESSAVG: 47260500 -27.4815 49.8113 -11.8032 49.1731 43.0725 12.7984 -10.9804 10.9528 34.5735 TIMING: 47260500 CPU: 79490.3, 0.00916889/step Wall: 79490.3, 0.00916889/step, 6.97727 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47260500 1884.6809 10456.6771 6925.4408 88.2727 -81771.9228 844.4363 0.0000 0.0000 24313.3297 -37259.0854 308.9770 -61572.4151 -37090.7772 310.0444 80.6838 104.6700 349276.2398 17.5606 16.7215 PRESSURE: 47261000 326.968 -160.363 -27.2942 -160.363 -26.0331 21.7408 -27.2942 21.7408 -156.371 GPRESSURE: 47261000 237.12 -236.243 -20.2434 -158.883 -98.45 38.0092 -121.519 202.118 27.2471 PRESSAVG: 47261000 18.4024 21.893 -48.4355 21.893 -17.4664 29.5426 -48.4355 29.5426 -9.69405 GPRESSAVG: 47261000 17.6875 23.9197 -48.3455 22.1789 -16.5645 31.6665 -48.4444 28.3889 -10.2063 TIMING: 47261000 CPU: 79494.9, 0.00924379/step Wall: 79494.9, 0.00924379/step, 7.03299 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47261000 1953.2182 10405.1466 6866.6600 92.3270 -81622.2318 854.7371 0.0000 0.0000 24449.7923 -37000.3506 310.7111 -61450.1429 -36819.5552 310.4533 48.1881 55.3056 350314.0033 -2.9193 -3.0277 PRESSURE: 47261500 -442.399 30.4781 -190.423 30.4781 219.689 -275.603 -190.423 -275.603 12.7661 GPRESSURE: 47261500 -317.24 19.7034 -102.57 190.247 232.272 -348.717 -351.67 -271.23 -53.799 PRESSAVG: 47261500 -52.632 15.8199 -52.2199 15.8199 41.3452 -41.1187 -52.2199 -41.1187 -61.2156 GPRESSAVG: 47261500 -50.6099 15.3952 -54.0494 16.985 43.6752 -39.5628 -52.1742 -41.7169 -63.0786 TIMING: 47261500 CPU: 79499.5, 0.00916886/step Wall: 79499.5, 0.00916886/step, 6.9747 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47261500 1915.4246 10459.4401 6864.9552 85.3318 -81315.7262 493.6963 0.0000 0.0000 24312.0450 -37184.8332 308.9606 -61496.8782 -37010.7924 309.4139 -69.9815 -46.2555 350995.6280 -24.1675 -23.3378 LDB: ============= START OF LOAD BALANCING ============== 79503.8 LDB: ============== END OF LOAD BALANCING =============== 79503.8 LDB: =============== DONE WITH MIGRATION ================ 79503.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79504.1 LDB: Largest compute 3083 load 0.043653 is 13.4% of average load 0.326526 LDB: Average compute 0.011137 is 3.4% of average load 0.326526 LDB: TIME 79504.2 LOAD: AVG 0.326526 MAX 0.350747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79504.2 LOAD: AVG 0.326526 MAX 0.350747 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79504.2 LOAD: AVG 0.326526 MAX 0.343751 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79504.2 LDB: =============== DONE WITH MIGRATION ================ 79504.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47262000 -119.185 -184.63 -254.029 -184.63 -624.024 -17.7969 -254.029 -17.7969 -423.469 GPRESSURE: 47262000 -169.799 -85.8926 -228.309 -324.312 -462.923 1.81972 -269.183 -65.1005 -511.168 PRESSAVG: 47262000 33.9074 20.0421 -19.3006 20.0421 -4.27813 4.22778 -19.3006 4.22778 -6.49278 GPRESSAVG: 47262000 33.165 18.9018 -19.2569 21.072 -2.88725 2.9408 -19.0931 4.39375 -5.99597 TIMING: 47262000 CPU: 79504.1, 0.0092154/step Wall: 79504.1, 0.0092154/step, 7.00882 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47262000 1900.7443 10451.1416 6908.5351 82.6724 -81325.1000 585.4404 0.0000 0.0000 24392.0146 -37004.5516 309.9769 -61396.5662 -36831.7017 309.8814 -388.8927 -381.2969 351492.8555 7.7121 8.0939 PRESSURE: 47262500 -460.981 -102.647 22.0843 -102.647 -578.7 -127.765 22.0843 -127.765 -814.169 GPRESSURE: 47262500 -414.101 -36.3227 15.399 -141.153 -655.849 -256.023 180.658 -129.641 -713.126 PRESSAVG: 47262500 53.4326 94.4377 58.5448 94.4377 -34.6891 2.47071 58.5448 2.47071 -28.4705 GPRESSAVG: 47262500 54.7011 95.1778 60.377 95.8121 -33.412 2.29225 56.914 3.71667 -27.8274 TIMING: 47262500 CPU: 79508.7, 0.00916462/step Wall: 79508.7, 0.00916462/step, 6.96893 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47262500 1959.6505 10369.2120 6864.5721 88.7660 -81423.5133 549.9362 0.0000 0.0000 24447.4129 -37143.9637 310.6809 -61591.3766 -36965.2117 310.0778 -617.9502 -594.3586 351349.4869 -3.2423 -2.1794 PRESSURE: 47263000 110.713 -37.8377 5.26964 -37.8377 272.191 -145.886 5.26964 -145.886 -99.4002 GPRESSURE: 47263000 194.95 -113.772 37.0083 -74.2557 166.975 -98.5013 166.874 -249.744 -31.5045 PRESSAVG: 47263000 60.1752 59.6092 23.211 59.6092 26.3427 -20.8081 23.211 -20.8081 -12.6253 GPRESSAVG: 47263000 59.9853 59.322 23.149 59.3643 26.7203 -21.0009 22.4275 -22.73 -10.7824 TIMING: 47263000 CPU: 79513.3, 0.00918813/step Wall: 79513.3, 0.00918813/step, 6.98553 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47263000 1873.6510 10418.7197 6889.8543 95.1103 -81711.7230 860.2438 0.0000 0.0000 24540.7876 -37033.3564 311.8675 -61574.1440 -36843.0923 310.5075 94.5012 110.1399 351218.5569 24.6309 25.3078 LDB: ============= START OF LOAD BALANCING ============== 79518.5 LDB: ============== END OF LOAD BALANCING =============== 79518.5 LDB: =============== DONE WITH MIGRATION ================ 79518.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79518.9 LDB: Largest compute 3084 load 0.043208 is 13.2% of average load 0.326469 LDB: Average compute 0.011170 is 3.4% of average load 0.326469 LDB: TIME 79518.9 LOAD: AVG 0.326469 MAX 0.354553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79518.9 LOAD: AVG 0.326469 MAX 0.354553 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79518.9 LOAD: AVG 0.326469 MAX 0.344026 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79518.9 LDB: =============== DONE WITH MIGRATION ================ 79518.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47263500 310.864 -153.1 94.8647 -153.1 81.3116 -104.832 94.8647 -104.832 301.841 GPRESSURE: 47263500 333.86 -109.865 108.714 -187.487 177.058 -135.967 57.4212 -186.436 273.266 PRESSAVG: 47263500 31.4459 44.4053 -3.06728 44.4053 -4.19382 3.97704 -3.06728 3.97704 33.4688 GPRESSAVG: 47263500 31.5383 45.8144 -3.4187 42.2347 -5.51663 4.57256 -1.92522 3.56941 32.8629 TIMING: 47263500 CPU: 79517.9, 0.00926543/step Wall: 79517.9, 0.00926543/step, 7.04301 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47263500 1926.3313 10313.6073 6903.3330 99.2053 -81534.3107 885.7803 0.0000 0.0000 24336.2284 -37069.8252 309.2680 -61406.0536 -36896.4260 309.9168 231.3391 261.3944 351183.8031 20.2403 19.6282 PRESSURE: 47264000 289.628 318.86 -96.2034 318.86 246.138 463.394 -96.2034 463.394 606.993 GPRESSURE: 47264000 365.198 221.174 -186.775 176.456 247.02 430.343 -189.991 457.593 581.609 PRESSAVG: 47264000 3.96748 67.0271 -8.57345 67.0271 -79.5145 -1.01821 -8.57345 -1.01821 -25.5901 GPRESSAVG: 47264000 4.98889 68.9741 -9.22803 67.0319 -80.2356 -1.50039 -10.0752 -0.376993 -23.8354 TIMING: 47264000 CPU: 79522.5, 0.00914841/step Wall: 79522.5, 0.00914841/step, 6.95279 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47264000 1878.8890 10299.9772 6943.2004 88.1528 -81475.1933 728.8141 0.0000 0.0000 24251.6056 -37284.5542 308.1926 -61536.1597 -37099.1873 309.4625 380.9197 397.9421 351304.5216 -33.7124 -33.0273 PRESSURE: 47264500 767.123 100.084 160.413 100.084 189.404 -176.576 160.413 -176.576 186.533 GPRESSURE: 47264500 604.073 145.361 145.18 190.355 374.126 -262.316 7.66734 -234.047 185.662 PRESSAVG: 47264500 65.2319 31.7532 8.2483 31.7532 -33.4764 13.181 8.2483 13.181 16.3845 GPRESSAVG: 47264500 64.6223 31.2752 6.98597 32.2987 -33.2458 11.3005 9.07477 12.4683 16.6609 TIMING: 47264500 CPU: 79527.1, 0.00916834/step Wall: 79527.1, 0.00916834/step, 6.96666 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47264500 1832.8232 10462.0707 6873.8616 82.7914 -81645.6885 951.0124 0.0000 0.0000 24349.6768 -37093.4523 309.4389 -61443.1292 -36918.6117 309.1390 381.0197 387.9537 351093.7658 16.0467 16.0125 LDB: ============= START OF LOAD BALANCING ============== 79533.2 LDB: ============== END OF LOAD BALANCING =============== 79533.2 LDB: =============== DONE WITH MIGRATION ================ 79533.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79533.5 LDB: Largest compute 3083 load 0.041863 is 12.8% of average load 0.327267 LDB: Average compute 0.011172 is 3.4% of average load 0.327267 LDB: TIME 79533.6 LOAD: AVG 0.327267 MAX 0.355567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79533.6 LOAD: AVG 0.327267 MAX 0.355567 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79533.6 LOAD: AVG 0.327267 MAX 0.344785 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79533.6 LDB: =============== DONE WITH MIGRATION ================ 79533.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47265000 -348.256 -249.457 159.143 -249.457 -72.3265 -105.166 159.143 -105.166 230 GPRESSURE: 47265000 -308.074 -64.1166 30.3131 -174.822 -13.7855 -18.6902 363.185 -23.5075 197.869 PRESSAVG: 47265000 -24.5538 2.80427 -10.9103 2.80427 -7.35781 47.2292 -10.9103 47.2292 -15.483 GPRESSAVG: 47265000 -23.8132 3.6789 -11.033 3.77373 -6.88033 48.4237 -10.1762 46.8895 -16.774 TIMING: 47265000 CPU: 79531.7, 0.00920454/step Wall: 79531.7, 0.00920454/step, 6.99289 hours remaining, 3932.718750 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: 47265000 1899.8723 10467.3530 6908.4551 85.1388 -81383.2649 541.3913 0.0000 0.0000 24637.3089 -36843.7454 313.0941 -61481.0543 -36662.8774 310.0492 -63.5277 -41.3301 351122.9937 -15.7982 -15.8225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47265000 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: 47265500 -867.336 -0.821521 21.2271 -0.821521 -718.477 299.767 21.2271 299.767 163.761 GPRESSURE: 47265500 -772.258 64.5052 -29.2275 81.3134 -737.217 300.331 -4.70576 256.474 61.8942 PRESSAVG: 47265500 -13.09 -20.0368 -4.89544 -20.0368 -32.8783 64.4978 -4.89544 64.4978 19.8199 GPRESSAVG: 47265500 -12.9978 -21.3438 -3.7907 -20.5635 -34.5725 62.3992 -3.76534 64.4752 20.5115 TIMING: 47265500 CPU: 79536.3, 0.009191/step Wall: 79536.3, 0.009191/step, 6.98133 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47265500 1922.0329 10583.5658 6878.2879 84.2061 -81503.0699 640.7470 0.0000 0.0000 24460.3933 -36933.8368 310.8459 -61394.2301 -36763.4102 311.3983 -474.0173 -482.5269 351272.8733 -8.7162 -9.0196 PRESSURE: 47266000 11.8627 8.07463 -102.906 8.07463 -476.589 9.90169 -102.906 9.90169 -301.972 GPRESSURE: 47266000 -62.1662 -74.6333 -65.3997 -98.4048 -325.54 105.432 -178.141 -13.6143 -308.984 PRESSAVG: 47266000 -35.2864 72.4668 24.9099 72.4668 -32.3474 27.1497 24.9099 27.1497 8.42486 GPRESSAVG: 47266000 -36.8833 73.4416 24.0102 70.9052 -31.2235 26.349 25.7158 25.8209 9.33975 TIMING: 47266000 CPU: 79540.8, 0.00917287/step Wall: 79540.8, 0.00917286/step, 6.96628 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47266000 1919.6639 10453.6893 6904.3627 97.6767 -81802.1868 870.9035 0.0000 0.0000 24574.8948 -36980.9960 312.3010 -61555.8908 -36792.6824 310.6819 -255.5659 -232.2299 350750.3940 -19.7363 -19.5890 PRESSURE: 47266500 239.143 76.162 25.724 76.162 636.287 -281.894 25.724 -281.894 68.6922 GPRESSURE: 47266500 278.813 -43.6632 28.9503 192.525 558.506 -215.772 86.0952 -358.637 127.627 PRESSAVG: 47266500 5.4919 40.9101 -4.12416 40.9101 -32.2569 -42.1469 -4.12416 -42.1469 -5.29287 GPRESSAVG: 47266500 5.6655 41.4805 -4.36469 42.4618 -31.6176 -43.6929 -3.85729 -42.0864 -5.81716 TIMING: 47266500 CPU: 79545.5, 0.0092567/step Wall: 79545.5, 0.0092567/step, 7.02866 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47266500 1894.6473 10314.5130 6885.9042 87.8848 -81484.4925 819.1978 0.0000 0.0000 24179.9755 -37302.3699 307.2823 -61482.3454 -37122.9483 308.9774 314.7074 321.6486 350185.2210 -10.6859 -10.5898 LDB: ============= START OF LOAD BALANCING ============== 79547.9 LDB: ============== END OF LOAD BALANCING =============== 79547.9 LDB: =============== DONE WITH MIGRATION ================ 79547.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79548.3 LDB: Largest compute 3083 load 0.047233 is 14.4% of average load 0.327854 LDB: Average compute 0.011222 is 3.4% of average load 0.327854 LDB: TIME 79548.3 LOAD: AVG 0.327854 MAX 0.349977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79548.3 LOAD: AVG 0.327854 MAX 0.349977 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79548.3 LOAD: AVG 0.327854 MAX 0.345442 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79548.3 LDB: =============== DONE WITH MIGRATION ================ 79548.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47267000 -164.239 201.23 -335.322 201.23 112.335 -111.255 -335.322 -111.255 -385.729 GPRESSURE: 47267000 -61.4878 4.12332 -530.46 99.4678 87.1834 -167.605 -186.513 -120.588 -345.799 PRESSAVG: 47267000 -59.186 27.7729 51.7951 27.7729 58.0388 -10.1255 51.7951 -10.1255 -6.52365 GPRESSAVG: 47267000 -58.6954 26.3125 52.6772 26.1711 58.3144 -9.43918 52.5736 -9.54598 -7.412 TIMING: 47267000 CPU: 79550.1, 0.00918071/step Wall: 79550.1, 0.00918071/step, 6.96969 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47267000 1933.8765 10422.2032 6900.5347 85.3068 -81425.7701 664.8556 0.0000 0.0000 24311.7321 -37107.2612 308.9567 -61418.9933 -36931.5835 309.0485 -145.8777 -106.7013 350977.0446 -2.5570 -2.5977 PRESSURE: 47267500 -357.011 -133.761 480.881 -133.761 139.403 67.6665 480.881 67.6665 -330.712 GPRESSURE: 47267500 -368.502 -197.006 348.201 -106.965 226.212 0.803335 513.613 90.5366 -265.106 PRESSAVG: 47267500 -9.84177 -47.1194 116.604 -47.1194 27.6957 30.2443 116.604 30.2443 6.98252 GPRESSAVG: 47267500 -10.8584 -46.2574 118.746 -47.6918 26.6369 32.067 114.808 28.3088 7.49301 TIMING: 47267500 CPU: 79554.7, 0.00922798/step Wall: 79554.7, 0.00922798/step, 7.00429 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47267500 1895.6504 10453.9365 6832.2417 98.5603 -81303.6334 530.0990 0.0000 0.0000 24268.3045 -37224.8410 308.4048 -61493.1455 -37052.3347 309.4415 -182.7732 -135.7988 350810.0198 8.2788 7.7572 PRESSURE: 47268000 819.4 -60.6414 -369.668 -60.6414 540.506 -150.186 -369.668 -150.186 587.646 GPRESSURE: 47268000 906.841 82.5243 -375.377 -141.94 517.692 38.2152 -324.091 -103.3 590.811 PRESSAVG: 47268000 14.4042 69.1072 -5.18521 69.1072 -18.8997 54.2565 -5.18521 54.2565 10.2297 GPRESSAVG: 47268000 15.12 68.4948 -5.65058 68.438 -17.9257 53.933 -5.49652 53.686 10.0082 TIMING: 47268000 CPU: 79559.3, 0.00922801/step Wall: 79559.3, 0.00922801/step, 7.00303 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47268000 1831.4147 10385.0440 6868.1361 86.1743 -81525.0882 739.0083 0.0000 0.0000 24373.4523 -37241.8586 309.7410 -61615.3109 -37064.2340 309.3063 649.1842 671.7811 350082.5816 1.9114 2.4008 LDB: ============= START OF LOAD BALANCING ============== 79562.7 LDB: ============== END OF LOAD BALANCING =============== 79562.7 LDB: =============== DONE WITH MIGRATION ================ 79562.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79563 LDB: Largest compute 3083 load 0.046660 is 14.2% of average load 0.329442 LDB: Average compute 0.011210 is 3.4% of average load 0.329442 LDB: TIME 79563 LOAD: AVG 0.329442 MAX 0.359766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79563 LOAD: AVG 0.329442 MAX 0.359766 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79563 LOAD: AVG 0.329442 MAX 0.347292 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79563.1 LDB: =============== DONE WITH MIGRATION ================ 79563.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47268500 277.59 -184.038 1.09612 -184.038 257.1 -148.978 1.09612 -148.978 363.944 GPRESSURE: 47268500 286.318 -239.694 3.41932 -271.608 310.887 -314.093 -81.1191 -44.8469 346.822 PRESSAVG: 47268500 -28.2323 32.323 16.3706 32.323 35.5186 -15.0613 16.3706 -15.0613 -15.6125 GPRESSAVG: 47268500 -27.379 32.066 17.715 33.8848 36.3781 -18.4695 15.9592 -14.0891 -14.8857 TIMING: 47268500 CPU: 79563.9, 0.00924739/step Wall: 79563.9, 0.00924739/step, 7.01646 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47268500 1891.3646 10330.8607 6905.8255 90.9730 -81401.6275 648.5792 0.0000 0.0000 24303.2365 -37230.7881 308.8487 -61534.0245 -37061.8677 309.1363 299.5448 314.6757 349868.6880 -2.7754 -1.9622 PRESSURE: 47269000 341.873 122.561 36.3038 122.561 927.317 167.648 36.3038 167.648 81.7379 GPRESSURE: 47269000 246.928 156.377 159.9 66.853 978.295 139.005 96.2855 -102.595 129.712 PRESSAVG: 47269000 -23.1662 -14.8443 -34.7743 -14.8443 42.9641 -30.0491 -34.7743 -30.0491 7.3968 GPRESSAVG: 47269000 -22.7681 -13.0642 -36.8989 -15.0531 42.4677 -27.1133 -32.7767 -31.8932 7.58453 TIMING: 47269000 CPU: 79568.5, 0.00922478/step Wall: 79568.5, 0.00922478/step, 6.99802 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47269000 1908.7130 10410.4728 6902.9134 99.2059 -81595.2827 813.9884 0.0000 0.0000 24255.7469 -37204.2423 308.2452 -61459.9892 -37035.6281 308.8743 450.3094 451.6451 350835.1596 9.0649 9.0947 PRESSURE: 47269500 -549.539 63.0877 280.24 63.0877 -327.107 -7.8879 280.24 -7.8879 -330.926 GPRESSURE: 47269500 -398.825 100.236 294.028 74.492 -300.209 -100.227 324.6 250.429 -359.32 PRESSAVG: 47269500 -26.0855 -26.2174 1.62465 -26.2174 -7.96788 -10.2216 1.62465 -10.2216 0.360204 GPRESSAVG: 47269500 -27.5252 -26.3462 1.21531 -25.0777 -6.37596 -10.5755 1.78194 -9.03158 0.0791229 TIMING: 47269500 CPU: 79573.2, 0.00926363/step Wall: 79573.2, 0.00926363/step, 7.02621 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47269500 1932.0322 10496.8962 6876.8327 97.0972 -81252.4745 555.8936 0.0000 0.0000 24393.8553 -36899.8673 310.0003 -61293.7226 -36731.4560 310.0974 -402.5243 -352.7846 351030.6447 -11.2311 -11.2740 LDB: ============= START OF LOAD BALANCING ============== 79577.5 LDB: ============== END OF LOAD BALANCING =============== 79577.5 LDB: =============== DONE WITH MIGRATION ================ 79577.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79577.8 LDB: Largest compute 3083 load 0.047205 is 14.4% of average load 0.328536 LDB: Average compute 0.011198 is 3.4% of average load 0.328536 LDB: TIME 79577.8 LOAD: AVG 0.328536 MAX 0.358141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79577.8 LOAD: AVG 0.328536 MAX 0.358141 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79577.8 LOAD: AVG 0.328536 MAX 0.345974 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79577.8 LDB: =============== DONE WITH MIGRATION ================ 79577.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47270000 242.175 -293.727 580.766 -293.727 -388.567 -29.1068 580.766 -29.1068 142.887 GPRESSURE: 47270000 194.566 -256.953 505.8 -174.179 -362.352 -9.7883 568.731 48.3022 180.208 PRESSAVG: 47270000 -0.151372 -47.9175 8.62123 -47.9175 -71.1596 11.4592 8.62123 11.4592 -6.93341 GPRESSAVG: 47270000 -0.894266 -46.8265 8.96276 -48.3215 -71.8773 11.9204 6.72007 11.3157 -7.17454 TIMING: 47270000 CPU: 79577.8, 0.00926388/step Wall: 79577.8, 0.00926388/step, 7.02511 hours remaining, 3932.718750 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: 47270000 1877.5415 10416.9712 6886.8006 83.0079 -81491.0510 745.6158 0.0000 0.0000 24485.5595 -36995.5545 311.1657 -61481.1140 -36818.5259 310.3931 -1.1684 4.1405 350903.5846 -26.0815 -26.6487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47270000 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: 47270500 151.912 360.567 -584.787 360.567 254.979 -82.0987 -584.787 -82.0987 -263.147 GPRESSURE: 47270500 270.571 306.456 -500.199 388.419 176.657 -70.9866 -499.798 -122.199 -236.302 PRESSAVG: 47270500 45.9312 -56.3187 -11.0832 -56.3187 -3.22852 12.3423 -11.0832 12.3423 4.20167 GPRESSAVG: 47270500 45.1097 -57.9407 -10.6126 -57.4634 -1.87962 12.4372 -10.1503 10.3465 6.56711 TIMING: 47270500 CPU: 79582.4, 0.00920532/step Wall: 79582.4, 0.00920532/step, 6.97942 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47270500 1946.3754 10470.9179 6870.3869 98.4436 -81814.8681 1102.5055 0.0000 0.0000 24320.9409 -37005.2981 309.0737 -61326.2389 -36834.3286 309.5038 47.9145 70.3082 350492.1869 15.6348 16.5990 PRESSURE: 47271000 276.151 311.93 -310.36 311.93 93.1511 145.099 -310.36 145.099 276.775 GPRESSURE: 47271000 277.992 240.562 -351.791 144.471 230.88 122.611 -349.519 242.049 243.328 PRESSAVG: 47271000 -13.2209 -14.5822 -19.2667 -14.5822 55.8984 48.5484 -19.2667 48.5484 8.91115 GPRESSAVG: 47271000 -12.3024 -13.9863 -19.5307 -15.8859 54.7734 48.3351 -19.7959 50.9116 8.68054 TIMING: 47271000 CPU: 79587.1, 0.00932207/step Wall: 79587.1, 0.00932206/step, 7.06664 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47271000 1889.2623 10338.2548 6906.8876 84.8527 -81197.4191 587.6639 0.0000 0.0000 24418.7552 -36971.7425 310.3167 -61390.4978 -36786.1207 310.3034 215.3592 250.7335 350160.6585 17.1962 17.0505 LDB: ============= START OF LOAD BALANCING ============== 79592.3 LDB: ============== END OF LOAD BALANCING =============== 79592.3 LDB: =============== DONE WITH MIGRATION ================ 79592.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79592.7 LDB: Largest compute 732 load 0.044929 is 13.7% of average load 0.328737 LDB: Average compute 0.011221 is 3.4% of average load 0.328737 LDB: TIME 79592.7 LOAD: AVG 0.328737 MAX 0.359781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79592.7 LOAD: AVG 0.328737 MAX 0.359781 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79592.7 LOAD: AVG 0.328737 MAX 0.34644 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79592.7 LDB: =============== DONE WITH MIGRATION ================ 79592.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47271500 -299.605 -98.2708 22.4043 -98.2708 -372.791 36.692 22.4043 36.692 -109.274 GPRESSURE: 47271500 -278.408 -113.312 54.0901 -59.6405 -347.296 44.2743 144.357 133.564 -158.353 PRESSAVG: 47271500 -16.9616 -20.17 -15.5615 -20.17 73.8447 -22.3555 -15.5615 -22.3555 28.3662 GPRESSAVG: 47271500 -17.2208 -22.7054 -13.956 -17.8774 74.4302 -21.8364 -15.2086 -22.9904 27.6759 TIMING: 47271500 CPU: 79591.7, 0.00931677/step Wall: 79591.7, 0.00931677/step, 7.06134 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47271500 1926.1670 10412.6860 6907.7151 93.4546 -81534.3951 623.8612 0.0000 0.0000 24449.7533 -37120.7580 310.7106 -61570.5112 -36933.4141 310.2774 -260.5564 -261.3523 350020.1431 28.4165 28.2951 PRESSURE: 47272000 71.5776 -133.572 39.5135 -133.572 -319.182 124.87 39.5135 124.87 -481.983 GPRESSURE: 47272000 54.2739 -302.491 58.4503 -112.088 -430.352 155.219 52.5652 85.4188 -256.058 PRESSAVG: 47272000 30.191 -25.2982 43.1327 -25.2982 -93.45 1.91118 43.1327 1.91118 19.4209 GPRESSAVG: 47272000 31.8567 -25.6197 43.2793 -24.1886 -93.1053 2.99051 44.6589 2.46592 18.6184 TIMING: 47272000 CPU: 79596.3, 0.00917969/step Wall: 79596.3, 0.00917969/step, 6.95616 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47272000 1896.4538 10412.9348 6889.4796 101.5887 -81269.0631 602.7179 0.0000 0.0000 24357.8553 -37008.0330 309.5428 -61365.8883 -36822.1614 310.2453 -243.1959 -210.7118 350869.4853 -14.6127 -14.2101 PRESSURE: 47272500 339.773 109.169 -192.516 109.169 -288.89 -106.214 -192.516 -106.214 304.241 GPRESSURE: 47272500 326.926 -71.8176 -62.2516 51.9936 -258.537 -43.5942 -312.41 -83.5911 318.617 PRESSAVG: 47272500 13.9196 -39.4793 -35.165 -39.4793 -16.0438 -18.0885 -35.165 -18.0885 -12.5378 GPRESSAVG: 47272500 14.0563 -38.6249 -34.1616 -39.1508 -15.3315 -18.0773 -35.2787 -18.3303 -12.3781 TIMING: 47272500 CPU: 79600.9, 0.00921387/step Wall: 79600.9, 0.00921387/step, 6.98078 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47272500 1930.3407 10504.6142 6918.8808 97.1659 -81095.2849 531.2893 0.0000 0.0000 24323.1182 -36789.8757 309.1014 -61112.9939 -36623.9371 310.5240 118.3747 129.0020 350766.8385 -4.8874 -4.5511 LDB: ============= START OF LOAD BALANCING ============== 79607.1 LDB: ============== END OF LOAD BALANCING =============== 79607.1 LDB: =============== DONE WITH MIGRATION ================ 79607.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79607.4 LDB: Largest compute 3083 load 0.049568 is 15.1% of average load 0.328027 LDB: Average compute 0.011212 is 3.4% of average load 0.328027 LDB: TIME 79607.4 LOAD: AVG 0.328027 MAX 0.35643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79607.4 LOAD: AVG 0.328027 MAX 0.35643 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79607.5 LOAD: AVG 0.328027 MAX 0.345792 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79607.5 LDB: =============== DONE WITH MIGRATION ================ 79607.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47273000 161.816 -222.665 259.817 -222.665 156.302 -118.793 259.817 -118.793 134.066 GPRESSURE: 47273000 177.606 -227.942 326.392 -57.3121 253.381 -119.144 177.27 -84.5966 75.7622 PRESSAVG: 47273000 12.6728 35.1607 -36.6901 35.1607 16.8395 -45.4477 -36.6901 -45.4477 1.56797 GPRESSAVG: 47273000 13.9384 34.4121 -36.6484 36.2511 17.5742 -44.11 -37.0264 -43.315 1.47293 TIMING: 47273000 CPU: 79605.5, 0.00928935/step Wall: 79605.5, 0.00928935/step, 7.03668 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47273000 1911.3128 10462.9815 6882.1678 95.9216 -81319.7306 634.6600 0.0000 0.0000 24025.5340 -37307.1529 305.3196 -61332.6869 -37130.1766 309.9651 150.7282 168.9164 350405.7261 10.3601 10.9952 PRESSURE: 47273500 480.889 223.228 197.81 223.228 515.009 159.765 197.81 159.765 271.629 GPRESSURE: 47273500 396.206 246.134 217.291 83.0152 570.253 17.7471 7.56982 226.595 300.819 PRESSAVG: 47273500 42.6329 -26.8183 -37.1403 -26.8183 -11.43 -63.9382 -37.1403 -63.9382 -7.27349 GPRESSAVG: 47273500 40.9293 -29.9138 -37.8978 -25.1511 -10.0243 -65.0315 -37.2026 -64.3909 -6.18252 TIMING: 47273500 CPU: 79610.2, 0.00920694/step Wall: 79610.2, 0.00920694/step, 6.97298 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47273500 1901.3768 10289.4543 6899.0406 90.5632 -81547.3405 732.8900 0.0000 0.0000 24477.9912 -37156.0244 311.0695 -61634.0156 -36976.7057 309.1172 422.5089 422.4259 348966.0704 7.9765 8.2408 PRESSURE: 47274000 478.389 -4.67803 -254.115 -4.67803 -283.809 199.388 -254.115 199.388 583.646 GPRESSURE: 47274000 622.813 -34.3194 -187.041 98.4045 -193.491 131.375 -196.82 150.284 462.35 PRESSAVG: 47274000 6.11753 -10.0602 -58.2086 -10.0602 -45.2396 -7.32498 -58.2086 -7.32498 -6.54507 GPRESSAVG: 47274000 7.4892 -8.15023 -57.1947 -11.8779 -44.2144 -6.0798 -59.5087 -6.49638 -5.93628 TIMING: 47274000 CPU: 79614.8, 0.00920207/step Wall: 79614.8, 0.00920207/step, 6.96801 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47274000 1872.7436 10385.6926 6903.0759 88.5145 -81457.8996 791.9856 0.0000 0.0000 24344.1499 -37071.7375 309.3686 -61415.8874 -36901.6182 309.6578 259.4087 297.2241 348865.7336 -15.2224 -14.2205 PRESSURE: 47274500 363.451 -32.9949 -167.447 -32.9949 -404.797 3.56139 -167.447 3.56139 72.7672 GPRESSURE: 47274500 354.775 -1.51703 -117.446 -68.6689 -347.072 -33.564 -273.368 90.7965 88.0982 PRESSAVG: 47274500 33.4239 23.7217 -57.5063 23.7217 33.8473 -29.6417 -57.5063 -29.6417 -6.32734 GPRESSAVG: 47274500 31.1349 22.8805 -57.0568 24.8289 36.1407 -27.9472 -58.0443 -31.0682 -6.3646 TIMING: 47274500 CPU: 79619.4, 0.00925161/step Wall: 79619.4, 0.00925161/step, 7.00424 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47274500 1885.5181 10392.9065 6960.3972 78.0004 -81278.6028 531.3528 0.0000 0.0000 24392.5741 -37037.8538 309.9840 -61430.4279 -36859.3821 309.2143 10.4736 31.9336 351573.4553 20.3146 20.3037 LDB: ============= START OF LOAD BALANCING ============== 79621.8 LDB: ============== END OF LOAD BALANCING =============== 79621.8 LDB: =============== DONE WITH MIGRATION ================ 79621.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79622.2 LDB: Largest compute 3083 load 0.046480 is 14.2% of average load 0.327345 LDB: Average compute 0.011161 is 3.4% of average load 0.327345 LDB: TIME 79622.2 LOAD: AVG 0.327345 MAX 0.355185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79622.2 LOAD: AVG 0.327345 MAX 0.355185 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79622.2 LOAD: AVG 0.327345 MAX 0.344987 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79622.2 LDB: =============== DONE WITH MIGRATION ================ 79622.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47275000 40.6763 89.8353 222.892 89.8353 -143.262 102.42 222.892 102.42 449.126 GPRESSURE: 47275000 66.2981 187.045 294.844 71.7657 -96.0829 22.6316 185.684 100.561 388.05 PRESSAVG: 47275000 69.2475 16.4536 -4.50019 16.4536 -36.635 -2.55827 -4.50019 -2.55827 18.6559 GPRESSAVG: 47275000 69.5128 16.0728 -4.02514 15.9178 -36.9819 -3.57932 -3.10357 -2.89212 18.3045 TIMING: 47275000 CPU: 79624, 0.00925359/step Wall: 79624, 0.00925359/step, 7.00446 hours remaining, 3932.718750 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: 47275000 1893.2718 10398.7041 6883.9428 96.1295 -81539.3527 636.1719 0.0000 0.0000 24430.6696 -37200.4630 310.4681 -61631.1325 -37019.8639 309.7505 115.5133 119.4218 350556.0490 17.0895 16.9451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47275000 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: 47275500 293.92 29.5187 -160.46 29.5187 278.905 -50.845 -160.46 -50.845 253.645 GPRESSURE: 47275500 179.054 -28.6788 -218.66 -73.9263 419.967 10.6565 -62.3108 -222.324 246.558 PRESSAVG: 47275500 39.9488 -30.7544 -10.8902 -30.7544 -18.0086 5.17197 -10.8902 5.17197 10.8789 GPRESSAVG: 47275500 38.721 -30.2097 -11.2011 -30.9707 -18.7736 6.14017 -9.96862 3.75994 9.59022 TIMING: 47275500 CPU: 79628.6, 0.00925581/step Wall: 79628.6, 0.00925582/step, 7.00485 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47275500 1843.7461 10473.4588 6945.2086 82.4720 -81466.2095 647.3820 0.0000 0.0000 24459.7654 -37014.1766 310.8379 -61473.9421 -36831.1211 309.7941 275.4903 281.8598 351191.7595 10.9397 9.8458 PRESSURE: 47276000 -21.9337 249.052 68.8082 249.052 110.11 -60.9868 68.8082 -60.9868 -167.525 GPRESSURE: 47276000 23.1028 268.19 -25.1839 325.17 233.599 77.4081 243.719 -273.446 -218.959 PRESSAVG: 47276000 29.1634 8.97064 -1.68411 8.97064 29.2754 24.0725 -1.68411 24.0725 1.89768 GPRESSAVG: 47276000 29.4735 7.38923 0.0282159 8.29573 29.95 24.1788 -0.994295 24.2586 2.09507 TIMING: 47276000 CPU: 79633.3, 0.00929374/step Wall: 79633.3, 0.00929374/step, 7.03226 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47276000 1905.2867 10546.6718 6919.4490 92.4456 -81323.6609 587.7676 0.0000 0.0000 24560.6723 -36711.3678 312.1202 -61272.0402 -36532.6287 310.5613 -26.4496 12.5808 350504.5290 20.1122 20.5062 LDB: ============= START OF LOAD BALANCING ============== 79636.7 LDB: ============== END OF LOAD BALANCING =============== 79636.7 LDB: =============== DONE WITH MIGRATION ================ 79636.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79637.1 LDB: Largest compute 454 load 0.043614 is 13.3% of average load 0.328711 LDB: Average compute 0.011213 is 3.4% of average load 0.328711 LDB: TIME 79637.1 LOAD: AVG 0.328711 MAX 0.368445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79637.1 LOAD: AVG 0.328711 MAX 0.368445 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79637.1 LOAD: AVG 0.328711 MAX 0.34626 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79637.1 LDB: =============== DONE WITH MIGRATION ================ 79637.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47276500 150.97 -97.0509 51.9751 -97.0509 363.484 29.0834 51.9751 29.0834 259.791 GPRESSURE: 47276500 209.573 -146.311 32.9308 -37.3143 316.288 49.4809 95.594 57.1723 308.907 PRESSAVG: 47276500 35.5616 51.4147 27.2094 51.4147 13.8173 11.4579 27.2094 11.4579 -8.02641 GPRESSAVG: 47276500 37.9231 52.5464 27.5336 51.0687 13.4237 10.2936 26.3587 11.1998 -8.35939 TIMING: 47276500 CPU: 79637.9, 0.00926248/step Wall: 79637.9, 0.00926248/step, 7.00732 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47276500 1941.2611 10414.5619 6889.3515 87.0720 -81627.3065 771.0665 0.0000 0.0000 24224.8514 -37299.1420 307.8526 -61523.9935 -37128.5274 310.1889 258.0818 278.2559 349839.5376 13.7842 14.3291 PRESSURE: 47277000 -184.872 90.5489 79.4322 90.5489 -254.76 -171.131 79.4322 -171.131 -89.9685 GPRESSURE: 47277000 -241.627 15.0665 142.816 16.2571 -266.842 59.1616 44.665 -186.095 58.6937 PRESSAVG: 47277000 -12.7668 43.4762 8.93059 43.4762 -24.4743 -20.7246 8.93059 -20.7246 -21.1307 GPRESSAVG: 47277000 -12.9872 42.4358 6.78765 43.824 -25.2335 -20.8863 9.64575 -20.4839 -20.0321 TIMING: 47277000 CPU: 79642.5, 0.0092056/step Wall: 79642.5, 0.0092056/step, 6.96301 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47277000 1868.3507 10470.7734 6892.7299 97.0819 -81462.4664 646.9643 0.0000 0.0000 24506.1084 -36980.4579 311.4268 -61486.5662 -36809.9367 309.6348 -176.5338 -149.9251 351110.6481 -19.4573 -19.4176 PRESSURE: 47277500 351.949 376.903 57.7722 376.903 207.665 -97.1634 57.7722 -97.1634 -437.145 GPRESSURE: 47277500 319.662 305.371 23.676 280.388 169.274 -114.037 99.1522 7.9367 -259.782 PRESSAVG: 47277500 11.8967 16.5511 20.7096 16.5511 8.16819 -68.3444 20.7096 -68.3444 15.8277 GPRESSAVG: 47277500 12.9547 14.7312 20.7345 15.316 6.02907 -71.8494 22.4802 -68.3406 15.3772 TIMING: 47277500 CPU: 79647.1, 0.00920919/step Wall: 79647.1, 0.00920919/step, 6.96445 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47277500 1861.7839 10322.2013 6921.3381 91.8786 -81463.3227 746.4174 0.0000 0.0000 24424.5805 -37095.1230 310.3907 -61519.7035 -36907.3039 311.4833 40.8229 76.3846 351551.8669 11.9642 11.4537 LDB: ============= START OF LOAD BALANCING ============== 79651.4 LDB: ============== END OF LOAD BALANCING =============== 79651.4 LDB: =============== DONE WITH MIGRATION ================ 79651.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79651.8 LDB: Largest compute 3083 load 0.044428 is 13.6% of average load 0.327116 LDB: Average compute 0.011184 is 3.4% of average load 0.327116 LDB: TIME 79651.8 LOAD: AVG 0.327116 MAX 0.351327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79651.8 LOAD: AVG 0.327116 MAX 0.351327 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79651.8 LOAD: AVG 0.327116 MAX 0.343848 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79651.8 LDB: =============== DONE WITH MIGRATION ================ 79651.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47278000 311.921 -175.872 -45.1501 -175.872 66.4267 176.057 -45.1501 176.057 -363.074 GPRESSURE: 47278000 239.299 -175.498 -45.1698 -370.912 62.2522 170.918 27.0818 215.827 -94.2796 PRESSAVG: 47278000 31.2869 -28.232 -74.2262 -28.232 -3.77443 -55.7162 -74.2262 -55.7162 14.4445 GPRESSAVG: 47278000 31.236 -29.1535 -74.1272 -28.1863 -3.77001 -55.7931 -75.4153 -54.9061 14.3207 TIMING: 47278000 CPU: 79651.7, 0.00920433/step Wall: 79651.7, 0.00920433/step, 6.9595 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47278000 1898.0603 10428.1019 6933.8963 90.8215 -81680.7985 737.3100 0.0000 0.0000 24319.1407 -37273.4678 309.0508 -61592.6085 -37100.2245 309.6580 5.0911 69.0905 351323.5983 13.9856 13.9289 PRESSURE: 47278500 -366.691 -553.84 -200.126 -553.84 -397.619 79.3201 -200.126 79.3201 -89.9632 GPRESSURE: 47278500 -434.867 -536.349 -65.2726 -568.498 -355.373 286.862 11.5817 133.917 -0.75399 PRESSAVG: 47278500 38.0306 -2.83652 -32.5656 -2.83652 -83.5962 -57.1093 -32.5656 -57.1093 3.31972 GPRESSAVG: 47278500 37.198 -3.28015 -31.2422 -2.78669 -82.4048 -56.5089 -31.5265 -55.7805 2.57813 TIMING: 47278500 CPU: 79656.3, 0.00925273/step Wall: 79656.3, 0.00925273/step, 6.9948 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47278500 1900.0886 10488.1859 6885.9516 82.8995 -81542.3548 684.1242 0.0000 0.0000 24356.8747 -37144.2304 309.5303 -61501.1051 -36963.0192 309.4482 -284.7577 -263.6645 350622.4648 -14.0819 -14.2096 PRESSURE: 47279000 456.916 201.097 -65.8472 201.097 -4.918 41.6735 -65.8472 41.6735 278.27 GPRESSURE: 47279000 474.523 153.724 -187.08 211.194 100.925 10.1506 103.418 -47.374 231.491 PRESSAVG: 47279000 -16.5116 -18.3563 -12.1845 -18.3563 1.59123 -36.7793 -12.1845 -36.7793 -20.1324 GPRESSAVG: 47279000 -17.0287 -16.6664 -12.5626 -18.7218 2.16172 -34.6727 -12.5092 -35.9214 -20.6164 TIMING: 47279000 CPU: 79661, 0.00926885/step Wall: 79661, 0.00926885/step, 7.0057 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47279000 1939.4018 10449.9764 6970.7122 89.0818 -81452.1077 751.2421 0.0000 0.0000 24244.0163 -37007.6771 308.0961 -61251.6934 -36830.4738 310.2239 243.4226 268.9795 348717.0889 -11.6842 -11.8278 LDB: ============= START OF LOAD BALANCING ============== 79666.2 LDB: ============== END OF LOAD BALANCING =============== 79666.2 LDB: =============== DONE WITH MIGRATION ================ 79666.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79666.6 LDB: Largest compute 3083 load 0.044533 is 13.5% of average load 0.328798 LDB: Average compute 0.011216 is 3.4% of average load 0.328798 LDB: TIME 79666.6 LOAD: AVG 0.328798 MAX 0.358917 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79666.6 LOAD: AVG 0.328798 MAX 0.358917 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79666.6 LOAD: AVG 0.328798 MAX 0.345842 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79666.6 LDB: =============== DONE WITH MIGRATION ================ 79666.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47279500 139.387 -7.66391 -11.2362 -7.66391 364.336 -128.342 -11.2362 -128.342 -172.714 GPRESSURE: 47279500 217.616 -50.9894 -17.5511 133.415 182.331 -48.9521 -157.521 53.5703 -61.6152 PRESSAVG: 47279500 21.6774 -13.4681 -30.4397 -13.4681 46.4145 -13.4664 -30.4397 -13.4664 -7.2151 GPRESSAVG: 47279500 22.7694 -13.638 -30.0248 -14.2402 45.2433 -12.5905 -30.6666 -13.5051 -6.90649 TIMING: 47279500 CPU: 79665.6, 0.00928711/step Wall: 79665.6, 0.00928711/step, 7.01822 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47279500 1871.6158 10376.2869 6889.5712 76.8750 -81624.5481 780.9409 0.0000 0.0000 24310.0385 -37319.2197 308.9351 -61629.2582 -37145.5518 309.6850 110.3361 112.7771 351881.5801 20.2923 20.3687 PRESSURE: 47280000 24.9261 100.18 -437.442 100.18 357.914 8.90377 -437.442 8.90377 193.49 GPRESSURE: 47280000 22.7457 105.668 -487.31 67.6772 446.49 53.7781 -553.22 -73.7149 66.6438 PRESSAVG: 47280000 16.9946 -37.4124 -44.4144 -37.4124 -6.49269 63.3166 -44.4144 63.3166 -14.986 GPRESSAVG: 47280000 15.4861 -38.3858 -43.8903 -36.6006 -6.55647 63.1893 -44.9723 62.814 -14.7397 TIMING: 47280000 CPU: 79670.3, 0.00925259/step Wall: 79670.3, 0.00925258/step, 6.99084 hours remaining, 3932.718750 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: 47280000 1922.6782 10572.5258 6929.4432 78.2907 -81670.4834 880.8873 0.0000 0.0000 24229.7250 -37056.9330 307.9145 -61286.6581 -36877.7444 309.6301 192.1103 178.6266 351680.2440 -1.4947 -1.9367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47280000 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: 47280500 -459.77 -425.138 -21.2989 -425.138 58.0247 64.1539 -21.2989 64.1539 -154.281 GPRESSURE: 47280500 -332.151 -470.715 1.69457 -362.262 -49.6752 177.537 -43.311 73.2446 -97.8692 PRESSAVG: 47280500 12.2434 5.73942 9.56757 5.73942 -46.3923 2.98591 9.56757 2.98591 18.1175 GPRESSAVG: 47280500 13.8194 4.89227 9.83597 6.60084 -45.1819 3.10349 9.58335 1.57993 17.948 TIMING: 47280500 CPU: 79674.9, 0.00923964/step Wall: 79674.9, 0.00923964/step, 6.97977 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47280500 1903.9881 10467.3424 6878.5940 96.7953 -81654.2694 727.9626 0.0000 0.0000 24495.4631 -37084.1238 311.2915 -61579.5869 -36913.9293 310.2126 -185.3423 -159.8984 350541.8261 -5.3438 -4.4715 LDB: ============= START OF LOAD BALANCING ============== 79681 LDB: ============== END OF LOAD BALANCING =============== 79681 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79681 LDB: ============= START OF LOAD BALANCING ============== 79681.4 LDB: Largest compute 3083 load 0.044404 is 13.5% of average load 0.329419 LDB: Average compute 0.011241 is 3.4% of average load 0.329419 LDB: TIME 79681.4 LOAD: AVG 0.329419 MAX 0.358204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79681.4 LOAD: AVG 0.329419 MAX 0.358204 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79681.4 LOAD: AVG 0.329419 MAX 0.347198 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79681.4 LDB: =============== DONE WITH MIGRATION ================ 79681.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47281000 -249.746 385.179 180.302 385.179 -858.066 -433.386 180.302 -433.386 -546.874 GPRESSURE: 47281000 -102.637 304.259 316.162 383.698 -800.614 -340.632 163.953 -308.293 -668.307 PRESSAVG: 47281000 20.3519 11.9878 30.8031 11.9878 3.97972 -31.0835 30.8031 -31.0835 14.2736 GPRESSAVG: 47281000 19.471 10.7204 29.338 13.0764 3.96226 -30.1322 30.5257 -30.1444 13.7061 TIMING: 47281000 CPU: 79679.5, 0.00924078/step Wall: 79679.5, 0.00924078/step, 6.97936 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47281000 1907.2286 10477.8361 6904.7847 105.9238 -81522.8236 600.9449 0.0000 0.0000 24555.4849 -36970.6205 312.0543 -61526.1054 -36790.1190 310.4348 -551.5621 -523.8527 350024.8373 12.8684 12.3798 PRESSURE: 47281500 -409.698 -62.6145 379.479 -62.6145 -549.253 -205.986 379.479 -205.986 -301.211 GPRESSURE: 47281500 -471.584 -4.80318 392.938 6.10572 -489.539 -152.892 160.394 -111.028 -202.495 PRESSAVG: 47281500 -6.08844 26.8886 -1.26196 26.8886 -3.12575 -22.3359 -1.26196 -22.3359 -14.9655 GPRESSAVG: 47281500 -5.28292 26.1647 0.131204 28.4077 -3.65254 -19.3034 -0.394543 -21.8514 -14.3721 TIMING: 47281500 CPU: 79684.1, 0.00928635/step Wall: 79684.1, 0.00928635/step, 7.01248 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47281500 1924.1020 10472.6008 6900.4975 93.3409 -81542.6892 586.3211 0.0000 0.0000 24571.1099 -36994.7170 312.2529 -61565.8269 -36815.6903 310.7189 -420.0540 -387.8723 349970.4647 -8.0599 -7.7692 PRESSURE: 47282000 110.127 -254.201 105.525 -254.201 81.3401 -481.779 105.525 -481.779 -236.901 GPRESSURE: 47282000 79.8837 -189.879 28.9131 -245.968 -1.84426 -423.953 142.931 -290.219 -126.339 PRESSAVG: 47282000 55.6589 -9.76918 -15.4332 -9.76918 -20.392 -10.6851 -15.4332 -10.6851 23.4661 GPRESSAVG: 47282000 54.1511 -8.33254 -13.6295 -11.5757 -24.1095 -10.5664 -13.2643 -9.77814 24.072 TIMING: 47282000 CPU: 79688.8, 0.00932494/step Wall: 79688.8, 0.00932494/step, 7.04033 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47282000 1900.4309 10443.8751 6968.0728 97.6184 -81392.6154 611.9694 0.0000 0.0000 24053.4347 -37317.2140 305.6742 -61370.6487 -37146.5033 310.4709 -15.1447 -16.0999 350022.6450 19.5777 18.0379 PRESSURE: 47282500 -60.2733 -112.988 -24.9209 -112.988 -168.811 -152.063 -24.9209 -152.063 -34.2456 GPRESSURE: 47282500 9.48978 -70.8568 56.4145 -160.831 -131.554 -187.456 -32.4625 -11.024 -46.8902 PRESSAVG: 47282500 -27.2054 23.5792 -37.4729 23.5792 0.611703 -18.3261 -37.4729 -18.3261 17.0571 GPRESSAVG: 47282500 -26.9117 25.1111 -38.6632 23.4642 1.43213 -19.2249 -35.7904 -17.0066 16.4697 TIMING: 47282500 CPU: 79693.4, 0.00923671/step Wall: 79693.4, 0.00923671/step, 6.97243 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47282500 1887.8421 10342.3434 6916.1078 89.3998 -81744.7648 872.3337 0.0000 0.0000 24327.6726 -37309.0654 309.1592 -61636.7380 -37132.6793 308.9933 -87.7765 -56.3182 351659.1087 -3.1789 -3.0033 LDB: ============= START OF LOAD BALANCING ============== 79695.9 LDB: ============== END OF LOAD BALANCING =============== 79695.9 LDB: =============== DONE WITH MIGRATION ================ 79695.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79696.3 LDB: Largest compute 3084 load 0.044711 is 13.6% of average load 0.328043 LDB: Average compute 0.011194 is 3.4% of average load 0.328043 LDB: TIME 79696.3 LOAD: AVG 0.328043 MAX 0.354582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79696.3 LOAD: AVG 0.328043 MAX 0.354582 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79696.3 LOAD: AVG 0.328043 MAX 0.345823 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79696.3 LDB: =============== DONE WITH MIGRATION ================ 79696.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47283000 -242.261 88.1313 -34.0917 88.1313 -293.938 -3.08273 -34.0917 -3.08273 -205.513 GPRESSURE: 47283000 -223.736 291.409 41.9031 4.77502 -260.254 -171.799 -248.286 -213.106 -215.207 PRESSAVG: 47283000 -8.2793 -10.7721 -81.4712 -10.7721 -20.8994 -40.3638 -81.4712 -40.3638 29.7852 GPRESSAVG: 47283000 -7.77843 -11.5999 -80.6928 -10.6457 -21.9639 -40.4211 -79.362 -42.6769 30.606 TIMING: 47283000 CPU: 79698, 0.00924202/step Wall: 79698, 0.00924203/step, 6.97516 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47283000 1927.4474 10435.3033 6866.6875 84.2019 -81484.3785 656.2888 0.0000 0.0000 24397.9259 -37116.5238 310.0520 -61514.4496 -36931.6096 309.8374 -247.2371 -233.0658 351537.9959 0.2022 0.2879 PRESSURE: 47283500 -344.395 -178.169 -167.334 -178.169 160.303 125.987 -167.334 125.987 -228.192 GPRESSURE: 47283500 -223.052 -180.366 -311.346 -76.0756 122.524 67.5285 92.0435 -8.40284 -169.669 PRESSAVG: 47283500 69.9191 62.0667 -21.9703 62.0667 -43.3976 -11.18 -21.9703 -11.18 -8.21637 GPRESSAVG: 47283500 68.3197 62.3281 -19.977 60.848 -42.0469 -11.4279 -22.3219 -13.0825 -6.63544 TIMING: 47283500 CPU: 79702.6, 0.00919349/step Wall: 79702.6, 0.00919349/step, 6.93725 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47283500 1874.3067 10452.5596 6884.9414 83.6798 -81636.2346 790.2016 0.0000 0.0000 24264.0145 -37286.5309 308.3503 -61550.5454 -37111.5194 309.6481 -137.4281 -90.0658 352155.3303 6.1017 6.5458 PRESSURE: 47284000 238.019 -24.0524 441.526 -24.0524 238.408 9.33256 441.526 9.33256 511.575 GPRESSURE: 47284000 347.97 25.685 174.028 -91.066 257.587 136.317 589.54 -57.7187 419.427 PRESSAVG: 47284000 18.19 46.515 -25.53 46.515 -62.9157 -18.8276 -25.53 -18.8276 -6.27143 GPRESSAVG: 47284000 18.2086 49.3105 -25.172 46.5642 -62.9181 -19.1786 -26.7089 -17.4049 -8.67991 TIMING: 47284000 CPU: 79707.2, 0.00914324/step Wall: 79707.2, 0.00914324/step, 6.89807 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47284000 1926.8917 10516.5556 6970.1501 92.2247 -81726.7709 843.3528 0.0000 0.0000 24321.5752 -37056.0208 309.0817 -61377.5959 -36876.1024 309.9394 329.3343 341.6614 350994.9187 -16.9990 -17.7965 LDB: ============= START OF LOAD BALANCING ============== 79710.6 LDB: ============== END OF LOAD BALANCING =============== 79710.6 LDB: =============== DONE WITH MIGRATION ================ 79710.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79711 LDB: Largest compute 798 load 0.045376 is 13.9% of average load 0.327416 LDB: Average compute 0.011147 is 3.4% of average load 0.327416 LDB: TIME 79711 LOAD: AVG 0.327416 MAX 0.355137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79711 LOAD: AVG 0.327416 MAX 0.355137 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79711 LOAD: AVG 0.327416 MAX 0.344954 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79711 LDB: =============== DONE WITH MIGRATION ================ 79711 Info: useSync: 1 useProxySync: 0 PRESSURE: 47284500 279.822 -173.405 -31.4346 -173.405 349.944 -46.5156 -31.4346 -46.5156 285.253 GPRESSURE: 47284500 375.24 -118.333 -31.4994 -65.7572 369.962 -89.2239 -130.296 -117.687 188.155 PRESSAVG: 47284500 76.1699 12.9914 -35.5078 12.9914 -77.422 3.74802 -35.5078 3.74802 32.7495 GPRESSAVG: 47284500 75.8686 11.7915 -37.4888 12.7502 -77.2654 5.38138 -33.8131 2.34824 33.3295 TIMING: 47284500 CPU: 79711.8, 0.00925661/step Wall: 79711.8, 0.00925661/step, 6.98231 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47284500 1935.9173 10533.1622 6910.0789 96.5787 -82005.1361 901.2305 0.0000 0.0000 24250.4174 -37377.7511 308.1775 -61628.1685 -37201.3093 310.3959 305.0062 311.1191 350730.2312 10.4991 10.6442 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 -464.815 -432.363 19.8027 -432.363 -197.845 -74.9832 19.8027 -74.9832 230.478 GPRESSURE: 47285000 -441.945 -427.868 -150.972 -506.948 -112.596 -125.193 36.0471 -110.62 151.021 PRESSAVG: 47285000 28.2719 -25.192 -10.3118 -25.192 -10.9593 58.3802 -10.3118 58.3802 -10.7845 GPRESSAVG: 47285000 30.2559 -25.6563 -9.55861 -23.543 -11.4913 59.7098 -9.91484 57.2747 -12.2768 TIMING: 47285000 CPU: 79716.5, 0.00927395/step Wall: 79716.5, 0.00927395/step, 6.9941 hours remaining, 3932.718750 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: 47285000 1924.5370 10472.0642 6903.3906 90.3832 -81306.8799 498.3153 0.0000 0.0000 24361.9461 -37056.2434 309.5948 -61418.1895 -36866.1114 309.6585 -144.0605 -134.5066 350783.4554 2.1760 2.1626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47285000 PRESSURE: 47285500 464.871 -392.116 -181.372 -392.116 242.727 72.3332 -181.372 72.3332 -466.278 GPRESSURE: 47285500 531.086 -440.491 -139.411 -249.818 122.579 39.3456 -86.3395 107.855 -402.281 PRESSAVG: 47285500 -4.2431 -91.7698 -32.2562 -91.7698 -1.85166 88.5334 -32.2562 88.5334 -15.971 GPRESSAVG: 47285500 -5.01884 -91.4603 -32.6112 -90.4815 -4.29615 86.6902 -32.849 86.7666 -15.8136 TIMING: 47285500 CPU: 79721.1, 0.00926759/step Wall: 79721.1, 0.00926759/step, 6.98802 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47285500 1931.3937 10499.7736 6958.5916 82.1433 -81338.4234 668.0838 0.0000 0.0000 24389.9092 -36808.5284 309.9501 -61198.4376 -36633.9827 310.4477 80.4399 83.7949 351044.6499 -7.3553 -8.3762 LDB: ============= START OF LOAD BALANCING ============== 79725.4 LDB: ============== END OF LOAD BALANCING =============== 79725.4 LDB: =============== DONE WITH MIGRATION ================ 79725.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79725.8 LDB: Largest compute 798 load 0.045771 is 13.9% of average load 0.328366 LDB: Average compute 0.011217 is 3.4% of average load 0.328366 LDB: TIME 79725.8 LOAD: AVG 0.328366 MAX 0.356867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79725.8 LOAD: AVG 0.328366 MAX 0.356867 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79725.8 LOAD: AVG 0.328366 MAX 0.345944 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79725.8 LDB: =============== DONE WITH MIGRATION ================ 79725.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47286000 80.8107 -159.465 67.0245 -159.465 365.445 6.22854 67.0245 6.22854 6.30924 GPRESSURE: 47286000 174.336 -109.325 151.223 -122.739 394.238 -204.228 37.4295 53.1726 -34.4768 PRESSAVG: 47286000 -26.2467 -58.7312 -20.3328 -58.7312 68.4713 17.8627 -20.3328 17.8627 0.655211 GPRESSAVG: 47286000 -26.6645 -58.5201 -20.1198 -58.7081 68.1216 16.1899 -19.7189 20.4188 1.5435 TIMING: 47286000 CPU: 79725.7, 0.00926355/step Wall: 79725.7, 0.00926355/step, 6.98369 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47286000 1922.7053 10432.8271 6911.0248 92.7786 -81589.8602 754.3697 0.0000 0.0000 24536.7072 -36939.4475 311.8157 -61476.1547 -36768.1736 311.3331 150.8548 178.0324 349174.5629 14.2933 14.3336 PRESSURE: 47286500 156.658 27.3229 372.159 27.3229 -429.381 5.33089 372.159 5.33089 136.839 GPRESSURE: 47286500 310.959 -11.613 316.567 103.564 -598.967 194.201 297.187 129.105 194.526 PRESSAVG: 47286500 78.2733 -22.8679 2.87099 -22.8679 -24.3205 -10.9485 2.87099 -10.9485 15.4565 GPRESSAVG: 47286500 77.5597 -23.3666 1.9311 -22.3119 -23.2912 -10.2937 2.91188 -9.25885 14.8091 TIMING: 47286500 CPU: 79730.3, 0.00921387/step Wall: 79730.3, 0.00921387/step, 6.94495 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47286500 1939.4063 10437.1204 6872.1310 92.7914 -81397.4298 733.7691 0.0000 0.0000 24255.8136 -37066.3980 308.2460 -61322.2116 -36898.1713 310.0252 -45.2948 -31.1609 349965.3953 23.1364 23.0259 PRESSURE: 47287000 35.4033 211.538 33.4384 211.538 -174.089 111.537 33.4384 111.537 -507.206 GPRESSURE: 47287000 23.3743 109.941 -19.5126 175.235 -297.485 135.881 10.8004 -58.7866 -237.268 PRESSAVG: 47287000 -30.9912 -42.0501 -33.8749 -42.0501 -7.49984 3.59939 -33.8749 3.59939 -18.8773 GPRESSAVG: 47287000 -30.2196 -39.7434 -33.4678 -42.0857 -6.50186 3.27994 -32.4518 1.20402 -19.8766 TIMING: 47287000 CPU: 79734.9, 0.00920873/step Wall: 79734.9, 0.00920873/step, 6.9398 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47287000 1870.1541 10347.0720 6842.8592 82.4373 -81276.9211 639.6627 0.0000 0.0000 24284.2196 -37210.5161 308.6070 -61494.7358 -37023.4018 310.3913 -215.2972 -170.4594 350651.0959 -19.1228 -18.8660 LDB: ============= START OF LOAD BALANCING ============== 79740.2 LDB: ============== END OF LOAD BALANCING =============== 79740.2 LDB: =============== DONE WITH MIGRATION ================ 79740.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79740.6 LDB: Largest compute 798 load 0.047518 is 14.4% of average load 0.329623 LDB: Average compute 0.011219 is 3.4% of average load 0.329623 LDB: TIME 79740.6 LOAD: AVG 0.329623 MAX 0.35648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79740.6 LOAD: AVG 0.329623 MAX 0.35648 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79740.6 LOAD: AVG 0.329623 MAX 0.347233 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79740.6 LDB: =============== DONE WITH MIGRATION ================ 79740.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47287500 231.412 -54.1205 -324.723 -54.1205 -16.8851 82.2258 -324.723 82.2258 -84.2584 GPRESSURE: 47287500 334.122 -49.3304 -159.578 -129.459 -99.5105 -50.3151 -344.101 365.253 -63.4849 PRESSAVG: 47287500 16.4617 -42.3745 -63.2996 -42.3745 -31.3882 -27.0649 -63.2996 -27.0649 -16.1628 GPRESSAVG: 47287500 17.2515 -41.8433 -63.2685 -46.278 -30.1693 -25.4879 -63.7752 -27.1884 -14.1811 TIMING: 47287500 CPU: 79739.6, 0.00929197/step Wall: 79739.6, 0.00929197/step, 7.00124 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47287500 1862.4666 10300.0029 6937.8611 84.8460 -81331.1520 565.0913 0.0000 0.0000 24241.3123 -37339.5717 308.0618 -61580.8840 -37168.8101 309.1268 43.4227 57.0422 350146.8532 -10.3631 -9.0330 PRESSURE: 47288000 256.237 -77.2416 -508.529 -77.2416 198.9 61.6269 -508.529 61.6269 358.556 GPRESSURE: 47288000 306.525 -209.546 -406.772 128.052 319.323 16.9149 -436.103 0.846337 338.2 PRESSAVG: 47288000 -1.08495 -51.1244 -63.8693 -51.1244 10.4042 -0.163094 -63.8693 -0.163094 -4.43909 GPRESSAVG: 47288000 -1.1523 -49.1976 -65.4914 -52.1555 10.6775 -0.0473292 -63.8218 0.0797851 -3.87147 TIMING: 47288000 CPU: 79744.2, 0.00926428/step Wall: 79744.2, 0.00926428/step, 6.97909 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47288000 1847.0231 10450.3886 6926.3218 99.6480 -81466.5018 666.6573 0.0000 0.0000 24468.5929 -37007.8701 310.9501 -61476.4630 -36833.9516 308.3248 271.2309 321.3493 350489.5184 1.6267 1.8846 PRESSURE: 47288500 442.77 -367.493 258.614 -367.493 326.669 -160.304 258.614 -160.304 841.495 GPRESSURE: 47288500 360.428 -289.435 346.486 -277.828 448.232 -192.117 214.825 -30.0973 792.306 PRESSAVG: 47288500 -41.7025 -14.0832 -44.7006 -14.0832 53.2182 2.19534 -44.7006 2.19534 27.454 GPRESSAVG: 47288500 -40.563 -15.6538 -42.2206 -11.9175 53.4174 2.74418 -44.2692 2.01186 27.97 TIMING: 47288500 CPU: 79748.8, 0.00920459/step Wall: 79748.8, 0.00920459/step, 6.93285 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47288500 1864.9181 10418.6025 6858.7372 98.3495 -81193.6824 591.5827 0.0000 0.0000 24305.8293 -37055.6631 308.8816 -61361.4924 -36878.4624 310.7250 536.9780 533.6553 352453.1790 12.9899 13.6082 LDB: ============= START OF LOAD BALANCING ============== 79755 LDB: ============== END OF LOAD BALANCING =============== 79755 LDB: =============== DONE WITH MIGRATION ================ 79755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79755.3 LDB: Largest compute 454 load 0.045842 is 14.0% of average load 0.327956 LDB: Average compute 0.011174 is 3.4% of average load 0.327956 LDB: TIME 79755.3 LOAD: AVG 0.327956 MAX 0.352388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79755.3 LOAD: AVG 0.327956 MAX 0.352388 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79755.3 LOAD: AVG 0.327956 MAX 0.345242 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79755.3 LDB: =============== DONE WITH MIGRATION ================ 79755.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47289000 -30.9578 11.1675 316 11.1675 168.232 113.265 316 113.265 936.249 GPRESSURE: 47289000 22.3999 -119.686 275.202 -79.4067 194.757 199.068 290.271 -197.767 900.223 PRESSAVG: 47289000 7.83831 -45.5269 -31.1776 -45.5269 18.6591 -7.12681 -31.1776 -7.12681 5.38406 GPRESSAVG: 47289000 9.17227 -45.7462 -33.4675 -46.1048 19.5417 -6.43785 -31.5005 -7.14555 3.67724 TIMING: 47289000 CPU: 79753.4, 0.00920538/step Wall: 79753.4, 0.00920538/step, 6.93216 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47289000 1899.6169 10393.0823 6855.0204 87.0872 -81601.0778 825.3758 0.0000 0.0000 24476.7260 -37064.1693 311.0534 -61540.8952 -36892.9203 310.4368 357.8411 372.4600 349731.2374 10.6271 10.7971 PRESSURE: 47289500 -366.121 105.836 -60.3807 105.836 -493.095 31.4099 -60.3807 31.4099 393.794 GPRESSURE: 47289500 -203.66 82.7018 68.5327 64.4394 -350.191 77.2954 -98.7152 76.3668 185.278 PRESSAVG: 47289500 -16.3117 -15.8819 5.44115 -15.8819 17.0205 35.4683 5.44115 35.4683 -19.869 GPRESSAVG: 47289500 -16.4241 -14.836 6.20446 -16.0735 17.6354 36.3852 6.5998 34.455 -19.4491 TIMING: 47289500 CPU: 79758, 0.00921159/step Wall: 79758, 0.00921159/step, 6.93556 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47289500 1914.3845 10378.2382 6919.2745 88.1287 -81429.1208 708.6525 0.0000 0.0000 24352.7656 -37067.6766 309.4781 -61420.4422 -36892.7999 309.8642 -155.1409 -122.8576 351855.1433 -6.3867 -6.0793 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 328.718 115.713 -54.0638 115.713 76.6701 255.226 -54.0638 255.226 64.7245 GPRESSURE: 47290000 308.228 81.6525 167.957 174.259 221.757 169.608 -135.679 137.917 -22.0359 PRESSAVG: 47290000 -12.6424 37.0324 -39.7681 37.0324 43.1902 40.2268 -39.7681 40.2268 -17.5516 GPRESSAVG: 47290000 -11.952 35.7681 -39.8434 37.3175 44.0993 38.8206 -38.315 40.3429 -17.6004 TIMING: 47290000 CPU: 79762.7, 0.00923839/step Wall: 79762.7, 0.00923839/step, 6.95445 hours remaining, 3932.718750 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: 47290000 1908.2620 10479.8825 6897.4561 99.8097 -81632.6091 810.4149 0.0000 0.0000 24396.9399 -37039.8441 310.0395 -61436.7840 -36868.4613 310.4870 156.7043 169.3165 351771.1320 4.3321 4.8490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47290000 PRESSURE: 47290500 240.425 -135.475 -295.048 -135.475 205.285 -127.054 -295.048 -127.054 -344.032 GPRESSURE: 47290500 291.622 23.8653 -288.768 -29.5099 114.846 -56.04 -244.44 -125.999 -184.012 PRESSAVG: 47290500 15.8847 -43.234 -43.8639 -43.234 -0.542357 13.3506 -43.8639 13.3506 -11.3603 GPRESSAVG: 47290500 15.8266 -42.198 -43.336 -42.6484 -0.779958 14.2848 -42.6117 12.1447 -11.4633 TIMING: 47290500 CPU: 79767.3, 0.00920294/step Wall: 79767.3, 0.00920294/step, 6.92649 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47290500 1886.1796 10558.1090 6886.2322 86.7565 -81838.9044 1012.5621 0.0000 0.0000 24512.0216 -36897.0434 311.5020 -61409.0650 -36717.9591 310.7008 33.8929 74.1521 352620.7579 1.3274 1.1944 LDB: ============= START OF LOAD BALANCING ============== 79769.7 LDB: ============== END OF LOAD BALANCING =============== 79769.7 LDB: =============== DONE WITH MIGRATION ================ 79769.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79770.1 LDB: Largest compute 3083 load 0.047331 is 14.4% of average load 0.327955 LDB: Average compute 0.011139 is 3.4% of average load 0.327955 LDB: TIME 79770.1 LOAD: AVG 0.327955 MAX 0.352162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79770.1 LOAD: AVG 0.327955 MAX 0.352162 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79770.1 LOAD: AVG 0.327955 MAX 0.345221 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79770.1 LDB: =============== DONE WITH MIGRATION ================ 79770.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47291000 -26.8437 -178.552 89.4734 -178.552 156.859 -171.699 89.4734 -171.699 -470.434 GPRESSURE: 47291000 -201.244 -107.047 -27.0895 -33.6132 295.742 -189.626 227.502 -58.7033 -397.36 PRESSAVG: 47291000 47.1044 -12.9735 -26.5168 -12.9735 -42.4231 -15.4221 -26.5168 -15.4221 -32.6922 GPRESSAVG: 47291000 45.8158 -12.9014 -26.4639 -14.2177 -42.0835 -16.265 -26.5684 -13.8843 -31.2486 TIMING: 47291000 CPU: 79771.9, 0.00926059/step Wall: 79771.9, 0.00926059/step, 6.9686 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47291000 1936.0255 10454.4830 6824.7047 94.0766 -81403.6727 658.0643 0.0000 0.0000 24468.3634 -36967.9552 310.9471 -61436.3186 -36791.1338 311.4669 -113.4730 -100.9542 351311.1698 -9.3370 -9.1721 PRESSURE: 47291500 -69.5867 62.5432 -118.585 62.5432 29.4634 30.0138 -118.585 30.0138 -213.871 GPRESSURE: 47291500 13.248 4.46087 -190.319 -45.1667 76.1006 98.4891 -56.4669 -43.8326 -314.571 PRESSAVG: 47291500 -4.35314 -47.2492 -51.5277 -47.2492 -10.6587 33.8678 -51.5277 33.8678 -16.356 GPRESSAVG: 47291500 -3.83708 -47.0309 -51.364 -47.2729 -10.2909 35.073 -53.617 31.6771 -17.1582 TIMING: 47291500 CPU: 79776.5, 0.00927793/step Wall: 79776.5, 0.00927793/step, 6.98035 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47291500 1910.5471 10451.1985 6826.6600 95.2637 -81431.3242 669.8237 0.0000 0.0000 24585.8334 -36891.9978 312.4400 -61477.8312 -36715.7256 310.8832 -84.6647 -75.0742 352228.1929 -10.4559 -10.4287 PRESSURE: 47292000 -273.356 30.6584 -296.163 30.6584 218.615 -99.3397 -296.163 -99.3397 634.408 GPRESSURE: 47292000 -142.604 175.295 -152.782 -196.853 260.618 -533.698 -106.406 -88.6154 460.256 PRESSAVG: 47292000 -44.5274 -44.778 -70.1727 -44.778 -6.48559 -38.8593 -70.1727 -38.8593 -12.4337 GPRESSAVG: 47292000 -44.5214 -42.7698 -71.9872 -44.0317 -7.00419 -37.9824 -70.1732 -34.8373 -12.4406 TIMING: 47292000 CPU: 79781.1, 0.00923437/step Wall: 79781.1, 0.00923437/step, 6.9463 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47292000 1911.3436 10423.0752 6860.0026 83.6266 -81422.7692 703.8250 0.0000 0.0000 24562.6200 -36878.2762 312.1450 -61440.8962 -36692.3221 311.5342 193.2223 192.7565 350703.5516 -21.1489 -21.3221 LDB: ============= START OF LOAD BALANCING ============== 79784.5 LDB: ============== END OF LOAD BALANCING =============== 79784.5 LDB: =============== DONE WITH MIGRATION ================ 79784.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79784.9 LDB: Largest compute 454 load 0.045591 is 13.9% of average load 0.329074 LDB: Average compute 0.011225 is 3.4% of average load 0.329074 LDB: TIME 79784.9 LOAD: AVG 0.329074 MAX 0.354301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79784.9 LOAD: AVG 0.329074 MAX 0.354301 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79784.9 LOAD: AVG 0.329074 MAX 0.346545 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79784.9 LDB: =============== DONE WITH MIGRATION ================ 79784.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47292500 -277.556 -67.8749 -202.568 -67.8749 -498.13 -501.385 -202.568 -501.385 -202.371 GPRESSURE: 47292500 -194.774 -244.187 -159.354 -184.777 -546.174 -440.504 -82.6172 -420.476 -163.031 PRESSAVG: 47292500 13.0895 -32.5813 -34.0004 -32.5813 -8.64394 32.8938 -34.0004 32.8938 0.153521 GPRESSAVG: 47292500 12.4728 -33.6907 -34.1935 -30.6825 -8.7238 32.9829 -32.4815 30.9928 0.875634 TIMING: 47292500 CPU: 79785.8, 0.00923229/step Wall: 79785.8, 0.00923229/step, 6.94345 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47292500 1862.4074 10565.9528 6829.8091 80.8900 -81571.9798 560.9732 0.0000 0.0000 24489.3180 -37182.6293 311.2134 -61671.9472 -36989.9937 310.2478 -326.0193 -301.3263 350769.4958 1.5330 1.5416 PRESSURE: 47293000 -13.5722 -58.2079 -256.029 -58.2079 -195.186 197.726 -256.029 197.726 305.295 GPRESSURE: 47293000 79.9008 -142.377 -91.3715 -178.928 -175.164 96.1698 -170.982 10.8224 239.852 PRESSAVG: 47293000 -12.0615 3.89409 -2.14255 3.89409 -45.3381 -52.5387 -2.14255 -52.5387 -4.24856 GPRESSAVG: 47293000 -9.72671 4.82941 -2.82961 3.73059 -45.9864 -50.4834 -3.59452 -54.7501 -4.44258 TIMING: 47293000 CPU: 79790.4, 0.00920409/step Wall: 79790.4, 0.00920409/step, 6.92096 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47293000 1919.2442 10435.3793 6871.9817 80.2376 -81518.3511 692.4799 0.0000 0.0000 24367.4390 -37151.5893 309.6646 -61519.0283 -36975.4340 309.3830 32.1790 48.1964 350093.6246 -20.5494 -20.0519 PRESSURE: 47293500 237.634 71.5319 -314.363 71.5319 567.853 192.623 -314.363 192.623 120.581 GPRESSURE: 47293500 314.412 -122.738 -352.381 249.012 463.211 295.208 -60.3428 182.049 175.339 PRESSAVG: 47293500 -23.3874 39.7184 5.73558 39.7184 -21.9042 -1.29671 5.73558 -1.29671 23.0366 GPRESSAVG: 47293500 -25.477 40.0414 6.35839 38.8115 -23.4073 -0.790026 6.53175 -1.48112 22.8416 TIMING: 47293500 CPU: 79795, 0.00928851/step Wall: 79795, 0.00928851/step, 6.98315 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47293500 1881.7339 10412.9815 6831.5269 87.1286 -81701.3797 742.3622 0.0000 0.0000 24665.6087 -37080.0379 313.4538 -61745.6466 -36906.9161 310.2772 308.6891 317.6538 349504.4059 -7.4183 -8.6809 LDB: ============= START OF LOAD BALANCING ============== 79799.3 LDB: ============== END OF LOAD BALANCING =============== 79799.3 LDB: =============== DONE WITH MIGRATION ================ 79799.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79799.7 LDB: Largest compute 3083 load 0.043950 is 13.3% of average load 0.329469 LDB: Average compute 0.011187 is 3.4% of average load 0.329469 LDB: TIME 79799.7 LOAD: AVG 0.329469 MAX 0.359408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79799.7 LOAD: AVG 0.329469 MAX 0.359408 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79799.7 LOAD: AVG 0.329469 MAX 0.347003 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79799.7 LDB: =============== DONE WITH MIGRATION ================ 79799.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47294000 228.777 202.936 -24.2586 202.936 -366.011 -163.204 -24.2586 -163.204 -0.942069 GPRESSURE: 47294000 96.9752 180.302 -25.3648 336.278 -153.567 -172.622 175.87 -167.346 -24.6324 PRESSAVG: 47294000 -2.83411 42.4432 -31.5726 42.4432 -42.7124 -32.4628 -31.5726 -32.4628 8.23951 GPRESSAVG: 47294000 -3.43715 41.4753 -30.6456 42.9297 -43.1343 -32.0567 -30.1928 -31.7876 9.09827 TIMING: 47294000 CPU: 79799.7, 0.00929969/step Wall: 79799.7, 0.0092997/step, 6.99027 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47294000 1903.8616 10492.8133 6870.2128 86.2272 -81567.0152 682.5262 0.0000 0.0000 24415.5983 -37115.7758 310.2766 -61531.3741 -36935.3707 310.4483 -46.0590 -27.0749 349360.5770 -12.4357 -12.4911 PRESSURE: 47294500 -696.473 -112.129 -218.831 -112.129 109.951 -7.67181 -218.831 -7.67181 -281.572 GPRESSURE: 47294500 -489.264 4.22631 -80.6937 -9.05003 -52.9639 117.041 -184.682 -132.282 -302.333 PRESSAVG: 47294500 46.3858 22.2467 -16.8124 22.2467 -74.8471 -37.9673 -16.8124 -37.9673 -20.7013 GPRESSAVG: 47294500 47.3902 22.7012 -16.9373 22.6926 -75.3943 -36.3705 -16.4527 -38.9478 -21.3195 TIMING: 47294500 CPU: 79804.3, 0.00923673/step Wall: 79804.3, 0.00923673/step, 6.94166 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47294500 1940.5880 10497.5423 6926.0770 88.2676 -81751.8701 632.9833 0.0000 0.0000 24335.8128 -37330.5993 309.2627 -61666.4120 -37160.5236 309.8117 -289.3645 -281.5202 349195.9489 -16.3875 -16.4412 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 -20.2668 -302.697 253.389 -302.697 -506.749 303.599 253.389 303.599 -178.399 GPRESSURE: 47295000 55.6671 -268.751 222.009 -242.87 -622.139 248.889 114.139 150.536 -103.414 PRESSAVG: 47295000 -30.539 26.3276 13.4063 26.3276 12.2709 -16.7147 13.4063 -16.7147 -3.40231 GPRESSAVG: 47295000 -28.7572 27.0753 14.1425 26.0405 11.5274 -17.5359 13.3728 -16.7105 -2.05321 TIMING: 47295000 CPU: 79808.9, 0.00931789/step Wall: 79808.9, 0.00931789/step, 7.00136 hours remaining, 3932.718750 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: 47295000 1958.9805 10503.0067 6888.8654 93.7596 -81381.2604 622.3933 0.0000 0.0000 24397.6724 -36916.5825 310.0488 -61314.2549 -36749.3034 309.8884 -235.1382 -223.2953 350172.5347 -7.2235 -6.4277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47295000 LDB: ============= START OF LOAD BALANCING ============== 79814.2 LDB: ============== END OF LOAD BALANCING =============== 79814.2 LDB: =============== DONE WITH MIGRATION ================ 79814.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79814.6 LDB: Largest compute 3083 load 0.045663 is 13.9% of average load 0.328270 LDB: Average compute 0.011182 is 3.4% of average load 0.328270 LDB: TIME 79814.6 LOAD: AVG 0.32827 MAX 0.354613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79814.6 LOAD: AVG 0.32827 MAX 0.354613 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79814.6 LOAD: AVG 0.32827 MAX 0.346004 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79814.6 LDB: =============== DONE WITH MIGRATION ================ 79814.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47295500 -380.19 -46.6799 -88.6941 -46.6799 -26.4697 -152.192 -88.6941 -152.192 -44.7927 GPRESSURE: 47295500 -329.081 105.22 -194.259 -79.907 -11.4835 -100.451 -257.095 -144.514 -145.927 PRESSAVG: 47295500 -30.7086 59.4469 11.7049 59.4469 7.28579 34.0136 11.7049 34.0136 2.96823 GPRESSAVG: 47295500 -29.2703 58.3085 10.5481 60.201 8.13621 36.2853 14.2209 33.9565 2.4715 TIMING: 47295500 CPU: 79813.6, 0.00931626/step Wall: 79813.6, 0.00931626/step, 6.99884 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47295500 1899.0115 10536.3539 6892.1893 92.6580 -81595.5643 714.0466 0.0000 0.0000 24417.3165 -37043.9885 310.2984 -61461.3050 -36871.2565 310.6340 -150.4840 -162.1639 350535.8698 -6.8182 -6.2209 PRESSURE: 47296000 504.355 53.297 -318.431 53.297 -200.031 336.544 -318.431 336.544 -226.663 GPRESSURE: 47296000 431.403 -59.8555 -175.876 -2.99285 -152.911 379.114 -372.59 306.088 -174.928 PRESSAVG: 47296000 23.5547 -15.9209 -46.3248 -15.9209 -0.34105 -37.4981 -46.3248 -37.4981 11.0386 GPRESSAVG: 47296000 24.5001 -17.6729 -47.9302 -16.1873 0.246313 -38.4653 -47.4185 -36.4868 9.94309 TIMING: 47296000 CPU: 79818.2, 0.00921278/step Wall: 79818.2, 0.00921278/step, 6.91982 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47296000 1852.3171 10339.2872 6951.4912 87.9551 -81832.9234 791.3732 0.0000 0.0000 24473.2948 -37337.2048 311.0098 -61810.4996 -37153.6831 308.9499 25.8870 34.5215 350308.1919 11.4174 11.5632 PRESSURE: 47296500 234.468 389.409 46.1752 389.409 3.20696 38.6613 46.1752 38.6613 80.4866 GPRESSURE: 47296500 343.184 404.747 -67.2664 310.503 15.2632 -145.489 109.203 74.402 6.6286 PRESSAVG: 47296500 -1.77943 3.92008 34.6975 3.92008 39.5196 12.5582 34.6975 12.5582 -15.5041 GPRESSAVG: 47296500 -0.342244 5.20016 36.9531 1.97993 39.6618 13.4749 33.7205 12.1936 -15.6602 TIMING: 47296500 CPU: 79822.8, 0.00926018/step Wall: 79822.8, 0.00926018/step, 6.95414 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47296500 1943.8328 10440.3745 6913.3151 93.9714 -81766.3037 725.5946 0.0000 0.0000 24397.7844 -37251.4309 310.0502 -61649.2153 -37064.7246 309.5329 106.0539 121.6920 349135.4690 7.4120 7.8865 LDB: ============= START OF LOAD BALANCING ============== 79829 LDB: ============== END OF LOAD BALANCING =============== 79829 LDB: =============== DONE WITH MIGRATION ================ 79829 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79829.4 LDB: Largest compute 3084 load 0.046690 is 14.2% of average load 0.329833 LDB: Average compute 0.011242 is 3.4% of average load 0.329833 LDB: TIME 79829.4 LOAD: AVG 0.329833 MAX 0.353574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79829.4 LOAD: AVG 0.329833 MAX 0.353574 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79829.4 LOAD: AVG 0.329833 MAX 0.34751 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79829.4 LDB: =============== DONE WITH MIGRATION ================ 79829.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47297000 403.361 62.5048 -52.4287 62.5048 -364.579 -128.252 -52.4287 -128.252 362.173 GPRESSURE: 47297000 385.952 -88.3001 232.77 -89.9383 -300.926 -124.153 -84.8288 -70.9721 366.614 PRESSAVG: 47297000 14.0296 6.3439 5.07237 6.3439 75.9134 -24.9181 5.07237 -24.9181 -8.61855 GPRESSAVG: 47297000 12.789 6.72851 5.59144 7.04978 76.1711 -25.1752 3.77871 -24.8414 -8.66967 TIMING: 47297000 CPU: 79827.5, 0.00929463/step Wall: 79827.5, 0.00929463/step, 6.97872 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47297000 1876.3719 10266.9146 6853.4826 104.1916 -81852.1873 911.7511 0.0000 0.0000 24422.7516 -37416.7239 310.3675 -61839.4755 -37244.8109 308.7878 133.6517 150.5465 349285.9561 27.1081 26.7635 PRESSURE: 47297500 76.8345 -173.402 -17.7052 -173.402 -50.0824 -22.3657 -17.7052 -22.3657 -52.3366 GPRESSURE: 47297500 40.7163 -192.112 45.4253 -106.387 -27.277 66.9062 10.7437 79.9929 -29.8624 PRESSAVG: 47297500 16.4729 -31.18 -6.04964 -31.18 26.9583 15.2158 -6.04964 15.2158 18.6434 GPRESSAVG: 47297500 15.812 -30.2948 -8.06437 -30.7499 28.7203 15.674 -5.39921 16.3773 18.4725 TIMING: 47297500 CPU: 79832.1, 0.00924778/step Wall: 79832.1, 0.00924778/step, 6.94226 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47297500 1885.2426 10418.4978 6964.3481 92.5216 -81477.5476 572.9635 0.0000 0.0000 24365.8009 -37178.1731 309.6438 -61543.9740 -37000.8894 309.3778 -8.5282 -5.4744 350736.2857 20.6915 21.0016 PRESSURE: 47298000 -545.877 19.8433 33.4781 19.8433 -500.027 -85.5382 33.4781 -85.5382 -16.2878 GPRESSURE: 47298000 -619.797 36.2064 162.626 6.99412 -407.243 92.7597 -96.3287 -108.324 8.69367 PRESSAVG: 47298000 51.8034 -3.19571 -38.4693 -3.19571 17.6773 -20.1896 -38.4693 -20.1896 7.35205 GPRESSAVG: 47298000 51.9534 -3.00043 -38.5593 -4.24638 17.2978 -20.4174 -39.6028 -20.1778 7.99573 TIMING: 47298000 CPU: 79836.7, 0.00925951/step Wall: 79836.7, 0.00925951/step, 6.94978 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47298000 1936.8669 10287.8303 6935.0501 91.1074 -81487.3925 710.3512 0.0000 0.0000 24436.2525 -37089.9341 310.5391 -61526.1866 -36912.4979 310.4283 -354.0639 -339.4488 351957.7445 25.6109 25.7490 PRESSURE: 47298500 -131.81 24.2529 293.174 24.2529 254.443 -156.129 293.174 -156.129 379.292 GPRESSURE: 47298500 -5.03924 98.9334 229.051 34.4117 222.008 -134.827 339.117 -63.6729 322.419 PRESSAVG: 47298500 29.9346 8.83397 42.266 8.83397 -16.3418 -21.5752 42.266 -21.5752 -4.35924 GPRESSAVG: 47298500 28.8874 10.4429 42.1798 8.88566 -16.1026 -22.7112 42.7862 -21.7982 -3.19684 TIMING: 47298500 CPU: 79841.4, 0.00926788/step Wall: 79841.4, 0.00926788/step, 6.95477 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47298500 1837.4184 10583.7778 6902.7569 87.6143 -81256.3301 526.4632 0.0000 0.0000 24380.2991 -36938.0004 309.8280 -61318.2994 -36769.8267 310.0055 167.3084 179.7960 350953.1609 3.0779 3.1960 LDB: ============= START OF LOAD BALANCING ============== 79843.8 LDB: ============== END OF LOAD BALANCING =============== 79843.8 LDB: =============== DONE WITH MIGRATION ================ 79843.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79844.2 LDB: Largest compute 454 load 0.046071 is 14.0% of average load 0.328063 LDB: Average compute 0.011187 is 3.4% of average load 0.328063 LDB: TIME 79844.2 LOAD: AVG 0.328063 MAX 0.362403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79844.2 LOAD: AVG 0.328063 MAX 0.362403 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79844.2 LOAD: AVG 0.328063 MAX 0.345724 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79844.2 LDB: =============== DONE WITH MIGRATION ================ 79844.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47299000 -344.341 -493.749 199.934 -493.749 -309.276 342.452 199.934 342.452 -547.417 GPRESSURE: 47299000 -367.337 -500.533 246.273 -468.221 -279.927 349.473 232.672 157.196 -488.54 PRESSAVG: 47299000 35.0253 -29.6553 -45.8596 -29.6553 -34.7816 35.1242 -45.8596 35.1242 -21.9941 GPRESSAVG: 47299000 34.1834 -28.1151 -43.7997 -29.6691 -34.7378 34.8369 -45.6874 34.7661 -21.6176 TIMING: 47299000 CPU: 79846, 0.00933985/step Wall: 79846, 0.00933985/step, 7.00748 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47299000 1914.3643 10406.9618 6919.7618 103.4786 -81433.8831 482.2982 0.0000 0.0000 24381.5066 -37225.5117 309.8434 -61607.0183 -37056.3507 310.7495 -400.3447 -378.6012 351510.5763 -7.2501 -7.3906 PRESSURE: 47299500 78.4083 -164.149 94.5073 -164.149 119.243 -142.11 94.5073 -142.11 6.01191 GPRESSURE: 47299500 132.982 -278.542 89.8576 -126.802 157.959 -173.688 269.547 -283.533 9.7471 PRESSAVG: 47299500 -0.746743 15.9764 -1.23647 15.9764 32.101 -3.96113 -1.23647 -3.96113 5.70178 GPRESSAVG: 47299500 0.193934 15.1428 -0.822381 15.6853 34.0758 -3.19995 -0.429421 -5.60472 4.8302 TIMING: 47299500 CPU: 79850.6, 0.00920654/step Wall: 79850.6, 0.00920654/step, 6.90619 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47299500 1928.6945 10433.1058 6904.3698 86.1119 -81677.7520 746.2888 0.0000 0.0000 24319.8201 -37259.3611 309.0594 -61579.1812 -37081.8965 310.3308 67.8876 100.2291 349197.1614 12.3520 13.0333 PRESSURE: 47300000 -653.664 -140.011 435.033 -140.011 404.947 179.184 435.033 179.184 -299.822 GPRESSURE: 47300000 -407.609 -83.8223 236.226 -95.8302 175.891 -8.30139 493.362 3.42977 -162.407 PRESSAVG: 47300000 -2.80046 -17.1769 9.60265 -17.1769 54.4065 -19.4402 9.60265 -19.4402 7.34862 GPRESSAVG: 47300000 -3.47973 -16.5039 7.97935 -17.1438 54.4372 -19.1232 9.77808 -20.5899 7.04886 TIMING: 47300000 CPU: 79855.3, 0.00922637/step Wall: 79855.3, 0.00922637/step, 6.91977 hours remaining, 3932.718750 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: 47300000 1899.3268 10277.1693 6902.0444 99.0607 -81562.9677 572.4236 0.0000 0.0000 24647.9144 -37165.0285 313.2289 -61812.9429 -36984.3295 309.8476 -182.8461 -131.3749 350612.1484 19.6516 19.3354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47300000 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 LDB: ============= START OF LOAD BALANCING ============== 79858.6 LDB: ============== END OF LOAD BALANCING =============== 79858.6 LDB: =============== DONE WITH MIGRATION ================ 79858.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79859 LDB: Largest compute 3084 load 0.044446 is 13.5% of average load 0.329069 LDB: Average compute 0.011221 is 3.4% of average load 0.329069 LDB: TIME 79859 LOAD: AVG 0.329069 MAX 0.353173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79859 LOAD: AVG 0.329069 MAX 0.353173 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79859 LOAD: AVG 0.329069 MAX 0.346766 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79859 LDB: =============== DONE WITH MIGRATION ================ 79859 Info: useSync: 1 useProxySync: 0 PRESSURE: 47300500 133.437 -148.59 -35.0947 -148.59 237.088 209.935 -35.0947 209.935 487.901 GPRESSURE: 47300500 -86.4714 -306.983 60.6778 -144.543 365.823 214 -107.534 243.333 587.28 PRESSAVG: 47300500 -42.0991 0.411735 -44.992 0.411735 58.6246 48.346 -44.992 48.346 20.9094 GPRESSAVG: 47300500 -43.3501 2.89567 -44.3311 2.93788 58.5231 47.9591 -44.2026 51.1197 21.9393 TIMING: 47300500 CPU: 79859.9, 0.00931153/step Wall: 79859.9, 0.00931153/step, 6.98235 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47300500 1901.3437 10451.1360 6861.1186 105.0853 -81455.6734 824.4467 0.0000 0.0000 24620.3273 -36692.2158 312.8783 -61312.5431 -36509.8843 310.8616 286.1420 288.8772 350768.1142 12.4783 12.3707 PRESSURE: 47301000 31.1088 -332.1 62.2188 -332.1 103.073 112.711 62.2188 112.711 -249.087 GPRESSURE: 47301000 125.607 -185.625 -41.4376 -383.705 117.074 30.8228 -95.6314 174.449 -249.673 PRESSAVG: 47301000 -70.7994 60.2951 -36.2411 60.2951 83.3174 5.23044 -36.2411 5.23044 -28.6359 GPRESSAVG: 47301000 -69.5309 59.4041 -34.0786 58.6787 82.5629 7.28779 -35.2365 1.80929 -27.9394 TIMING: 47301000 CPU: 79864.5, 0.00922929/step Wall: 79864.5, 0.00922929/step, 6.9194 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47301000 1938.9647 10528.9590 6864.8872 91.2133 -81361.9143 729.5145 0.0000 0.0000 24328.4390 -36879.9366 309.1690 -61208.3756 -36712.1961 312.1912 -38.3019 -2.3303 352354.0794 -5.3726 -4.9691 PRESSURE: 47301500 337.841 202.063 -206.984 202.063 -236.137 227.75 -206.984 227.75 -355.652 GPRESSURE: 47301500 251.954 185.856 -132.19 56.5984 -215.654 184.079 -362.502 83.9164 -335.285 PRESSAVG: 47301500 -107.792 14.5532 12.6549 14.5532 25.1259 -10.5717 12.6549 -10.5717 16.156 GPRESSAVG: 47301500 -107.301 16.0976 12.9403 14.6749 24.6813 -11.3294 13.962 -10.0232 16.9419 TIMING: 47301500 CPU: 79869.1, 0.009192/step Wall: 79869.1, 0.009192/step, 6.89017 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47301500 1908.6186 10443.5803 6899.5899 93.5961 -81348.3629 653.4421 0.0000 0.0000 24444.1862 -36905.3496 310.6399 -61349.5358 -36728.7588 310.3630 -84.6494 -99.6619 350518.1491 -22.1702 -21.8925 LDB: ============= START OF LOAD BALANCING ============== 79873.4 LDB: ============== END OF LOAD BALANCING =============== 79873.4 LDB: =============== DONE WITH MIGRATION ================ 79873.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79873.8 LDB: Largest compute 454 load 0.043028 is 13.1% of average load 0.327465 LDB: Average compute 0.011151 is 3.4% of average load 0.327465 LDB: TIME 79873.8 LOAD: AVG 0.327465 MAX 0.349386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79873.8 LOAD: AVG 0.327465 MAX 0.349386 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79873.8 LOAD: AVG 0.327465 MAX 0.344873 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79873.8 LDB: =============== DONE WITH MIGRATION ================ 79873.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47302000 -442.696 466.982 -57.328 466.982 -753.448 -345.087 -57.328 -345.087 -495.071 GPRESSURE: 47302000 -456.619 460.527 -3.58953 397.317 -725.925 -304.997 -47.4887 -184.16 -453.401 PRESSAVG: 47302000 8.40107 69.7883 41.1857 69.7883 -20.5002 13.8284 41.1857 13.8284 37.678 GPRESSAVG: 47302000 7.61207 70.9082 40.7767 70.8538 -21.5531 12.7734 41.9917 15.858 37.8808 TIMING: 47302000 CPU: 79873.7, 0.00925523/step Wall: 79873.7, 0.00925523/step, 6.93628 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47302000 1918.8634 10321.7573 6891.3201 90.6403 -81257.2369 565.4779 0.0000 0.0000 24157.0219 -37312.1559 306.9906 -61469.1778 -37129.9133 310.1683 -563.7383 -545.3149 352024.6712 8.5263 7.9799 PRESSURE: 47302500 -22.9773 -385.447 383.188 -385.447 336.875 -404.735 383.188 -404.735 179.976 GPRESSURE: 47302500 -102.881 -227.528 445.429 -469.816 479.27 -135.298 441.649 -433.551 169.271 PRESSAVG: 47302500 -17.6083 -17.4046 54.4243 -17.4046 16.2797 -28.035 54.4243 -28.035 10.1017 GPRESSAVG: 47302500 -19.8181 -19.2069 54.727 -16.9059 15.5904 -25.6716 53.5251 -30.2881 11.6152 TIMING: 47302500 CPU: 79878.4, 0.00923278/step Wall: 79878.4, 0.00923278/step, 6.91817 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47302500 1863.4192 10407.8741 6889.2083 89.1706 -81775.8180 838.5890 0.0000 0.0000 24547.3772 -37140.1797 311.9513 -61687.5569 -36971.1290 309.5306 164.6244 181.8866 350061.2001 2.9244 2.4625 PRESSURE: 47303000 -288.452 -270.393 15.1679 -270.393 142.059 61.2602 15.1679 61.2602 73.6318 GPRESSURE: 47303000 -64.583 -357.759 -97.3358 -212.78 126.171 38.3332 7.13653 136.596 -121.341 PRESSAVG: 47303000 -18.0661 24.6389 50.7107 24.6389 17.1048 -14.4255 50.7107 -14.4255 -30.7805 GPRESSAVG: 47303000 -17.5192 25.5884 48.8082 25.1985 15.9693 -13.8295 50.7883 -13.3959 -31.2073 TIMING: 47303000 CPU: 79883, 0.00924452/step Wall: 79883, 0.00924452/step, 6.92568 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47303000 1881.6388 10399.7752 6903.8542 78.6093 -81460.3194 613.2090 0.0000 0.0000 24371.2729 -37211.9600 309.7133 -61583.2329 -37033.2397 309.3426 -24.2539 -19.9175 350834.3765 -10.5806 -10.9191 LDB: ============= START OF LOAD BALANCING ============== 79888.2 LDB: ============== END OF LOAD BALANCING =============== 79888.2 LDB: =============== DONE WITH MIGRATION ================ 79888.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79888.6 LDB: Largest compute 458 load 0.044343 is 13.5% of average load 0.328364 LDB: Average compute 0.011211 is 3.4% of average load 0.328364 LDB: TIME 79888.6 LOAD: AVG 0.328364 MAX 0.355842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79888.6 LOAD: AVG 0.328364 MAX 0.355842 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79888.6 LOAD: AVG 0.328364 MAX 0.345677 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79888.6 LDB: =============== DONE WITH MIGRATION ================ 79888.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47303500 -576.855 138.663 -170.776 138.663 -617.263 299.742 -170.776 299.742 -386.393 GPRESSURE: 47303500 -577.668 63.0391 -223.005 123.117 -511.08 181.814 -63.7286 312.75 -452.476 PRESSAVG: 47303500 7.76293 39.4679 -33.6084 39.4679 -25.5242 -41.6302 -33.6084 -41.6302 -8.30775 GPRESSAVG: 47303500 6.76531 40.6294 -35.309 38.0531 -23.6723 -44.1305 -32.4623 -42.6322 -8.08226 TIMING: 47303500 CPU: 79887.6, 0.00929049/step Wall: 79887.6, 0.00929049/step, 6.95883 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47303500 1899.5245 10530.2658 6879.6164 82.1096 -81424.3757 551.6327 0.0000 0.0000 24350.9803 -37130.2463 309.4554 -61481.2266 -36949.3997 309.1100 -526.8370 -513.7412 351687.1295 -8.6897 -8.3298 PRESSURE: 47304000 -82.7564 131 48.7795 131 -370.303 -100.877 48.7795 -100.877 163.501 GPRESSURE: 47304000 -104.396 112.927 29.208 203.574 -230.995 -70.8038 29.0639 -220.225 115.948 PRESSAVG: 47304000 -13.803 49.2006 -40.6306 49.2006 2.0546 21.9942 -40.6306 21.9942 24.0769 GPRESSAVG: 47304000 -11.9833 48.1532 -41.0426 48.7864 3.99414 22.4957 -42.094 22.0385 25.6347 TIMING: 47304000 CPU: 79892.2, 0.00916329/step Wall: 79892.2, 0.00916329/step, 6.86229 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47304000 1893.9383 10530.5974 6874.3996 99.4667 -81801.8148 875.0892 0.0000 0.0000 24173.5457 -37354.7780 307.2006 -61528.3237 -37183.7205 309.9013 -96.5196 -73.1478 352320.3075 4.1095 5.8818 PRESSURE: 47304500 75.7901 -232.905 -129.494 -232.905 213.883 15.7794 -129.494 15.7794 -585.301 GPRESSURE: 47304500 133.577 -103.45 -165.136 -248.348 176.998 -250.409 7.94642 40.8282 -488.674 PRESSAVG: 47304500 -20.9114 37.7558 -74.4358 37.7558 -7.20581 30.0648 -74.4358 30.0648 13.0735 GPRESSAVG: 47304500 -23.0814 40.8058 -74.428 37.4838 -4.65093 29.4207 -75.9641 30.6707 13.3101 TIMING: 47304500 CPU: 79896.8, 0.00921234/step Wall: 79896.8, 0.00921234/step, 6.89774 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47304500 1891.5586 10476.9902 6837.2764 90.7966 -81770.4088 709.2042 0.0000 0.0000 24585.7267 -37178.8562 312.4386 -61764.5829 -36999.8310 309.6905 -98.5427 -59.3660 350928.2885 -5.0146 -4.8074 LDB: ============= START OF LOAD BALANCING ============== 79903 LDB: ============== END OF LOAD BALANCING =============== 79903 LDB: =============== DONE WITH MIGRATION ================ 79903 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79903.3 LDB: Largest compute 454 load 0.044992 is 13.7% of average load 0.329018 LDB: Average compute 0.011241 is 3.4% of average load 0.329018 LDB: TIME 79903.3 LOAD: AVG 0.329018 MAX 0.351802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79903.3 LOAD: AVG 0.329018 MAX 0.351802 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79903.3 LOAD: AVG 0.329018 MAX 0.346715 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79903.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79903.3 PRESSURE: 47305000 456.267 -95.9031 57.0552 -95.9031 356.067 -10.3222 57.0552 -10.3222 282.301 GPRESSURE: 47305000 451.271 -91.5055 45.2984 -3.94164 492.646 -179.072 1.62277 113.522 215.63 PRESSAVG: 47305000 -11.0711 -13.5317 -52.2545 -13.5317 81.2369 36.8202 -52.2545 36.8202 -15.2905 GPRESSAVG: 47305000 -9.91669 -15.214 -51.6145 -15.2269 83.4227 37.5823 -51.8377 37.2169 -15.0016 TIMING: 47305000 CPU: 79901.4, 0.00925516/step Wall: 79901.4, 0.00925516/step, 6.92852 hours remaining, 3932.718750 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: 47305000 1896.6886 10463.9706 6848.7571 93.2624 -81689.5462 896.8685 0.0000 0.0000 24344.5584 -37145.4408 309.3738 -61489.9991 -36959.9797 309.9849 364.8783 386.5155 349184.5129 18.2917 19.5015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47305000 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: 47305500 38.8855 332.129 81.1593 332.129 -137.943 -189.298 81.1593 -189.298 -143.599 GPRESSURE: 47305500 -65.3476 229.106 70.6021 351.355 -186.322 -172.163 75.4818 -149.325 33.9631 PRESSAVG: 47305500 -48.5275 14.3254 -55.9653 14.3254 32.7615 -4.1689 -55.9653 -4.1689 24.6854 GPRESSAVG: 47305500 -46.9012 15.3524 -57.0426 15.04 31.9342 -3.66702 -54.7327 -4.60821 23.7479 TIMING: 47305500 CPU: 79906.1, 0.00929935/step Wall: 79906.1, 0.00929935/step, 6.96031 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47305500 1927.4237 10545.9476 6903.5902 96.5961 -81538.8344 628.1523 0.0000 0.0000 24469.7721 -36967.3523 310.9650 -61437.1245 -36797.2472 310.7207 -80.8855 -72.5688 350257.7036 2.9731 2.9270 PRESSURE: 47306000 34.8311 -10.9582 193.569 -10.9582 194.913 269.545 193.569 269.545 -458.493 GPRESSURE: 47306000 -26.6863 44.6709 80.2492 17.5549 3.56508 287.05 83.4737 93.3109 -192.688 PRESSAVG: 47306000 -19.2348 1.43145 -76.1996 1.43145 9.94207 59.4812 -76.1996 59.4812 -11.8495 GPRESSAVG: 47306000 -19.5815 1.52051 -74.7354 2.52408 10.2936 57.5216 -78.1332 62.4261 -10.6692 TIMING: 47306000 CPU: 79910.8, 0.00931509/step Wall: 79910.8, 0.00931509/step, 6.97079 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47306000 1939.5315 10404.2570 6922.5997 93.1222 -81516.6992 754.8175 0.0000 0.0000 24470.4255 -36931.9458 310.9734 -61402.3713 -36763.2188 310.6742 -76.2499 -71.9365 350955.6365 -7.0474 -6.6524 PRESSURE: 47306500 -365.373 -280.379 -344.921 -280.379 -317.234 80.9466 -344.921 80.9466 368.718 GPRESSURE: 47306500 -392.189 -277.002 -394.685 -250.286 -134.859 23.914 -151.204 91.3567 278.254 PRESSAVG: 47306500 -57.9399 18.5239 -23.0279 18.5239 43.9023 60.837 -23.0279 60.837 4.48937 GPRESSAVG: 47306500 -56.0117 19.1428 -23.499 18.9667 45.0712 61.1388 -22.445 58.7213 4.63578 TIMING: 47306500 CPU: 79915.4, 0.00929745/step Wall: 79915.4, 0.00929745/step, 6.9563 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47306500 1823.7374 10347.3830 6892.7469 94.3154 -81377.2103 505.2806 0.0000 0.0000 24695.7236 -37018.0235 313.8365 -61713.7471 -36843.2117 310.0335 -104.6300 -82.9313 349816.8687 -3.1828 -2.1016 LDB: ============= START OF LOAD BALANCING ============== 79917.9 LDB: ============== END OF LOAD BALANCING =============== 79917.9 LDB: =============== DONE WITH MIGRATION ================ 79917.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79918.2 LDB: Largest compute 454 load 0.044262 is 13.5% of average load 0.328992 LDB: Average compute 0.011235 is 3.4% of average load 0.328992 LDB: TIME 79918.2 LOAD: AVG 0.328992 MAX 0.351146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79918.2 LOAD: AVG 0.328992 MAX 0.351146 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79918.2 LOAD: AVG 0.328992 MAX 0.346665 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79918.2 LDB: =============== DONE WITH MIGRATION ================ 79918.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47307000 139.775 136.873 157.396 136.873 19.2846 -474.721 157.396 -474.721 -116.498 GPRESSURE: 47307000 123.679 52.2731 93.039 -187.478 3.37809 -481.664 36.511 -335.519 -63.0923 PRESSAVG: 47307000 -4.29226 -2.60116 -19.278 -2.60116 -13.6435 61.7555 -19.278 61.7555 36.8104 GPRESSAVG: 47307000 -4.89053 -1.63171 -19.2773 -2.90618 -13.9916 62.3567 -20.771 63.2214 37.5094 TIMING: 47307000 CPU: 79920, 0.00921096/step Wall: 79920, 0.00921096/step, 6.89031 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47307000 1918.6544 10481.8071 6868.4648 83.1679 -81375.0098 629.6959 0.0000 0.0000 24285.7431 -37107.4765 308.6264 -61393.2197 -36934.6784 309.5531 14.1873 21.3215 350559.2326 6.2916 6.2091 PRESSURE: 47307500 -104.313 96.0415 -107.513 96.0415 91.652 218.624 -107.513 218.624 -36.4882 GPRESSURE: 47307500 -23.2972 76.6264 -93.4916 70.9481 142.766 206.53 -103.525 243.102 -70.725 PRESSAVG: 47307500 2.24523 34.8563 -39.5912 34.8563 -15.186 -30.1162 -39.5912 -30.1162 -12.5637 GPRESSAVG: 47307500 0.502056 34.7299 -39.719 32.9431 -15.4181 -29.8156 -39.8317 -29.1828 -13.2555 TIMING: 47307500 CPU: 79924.6, 0.0092848/step Wall: 79924.6, 0.00928479/step, 6.94425 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47307500 1883.3284 10444.2011 6910.5340 80.5869 -81424.3968 535.9993 0.0000 0.0000 24389.9763 -37179.7709 309.9510 -61569.7472 -37011.3175 309.2617 -16.3830 16.2479 350176.1631 -8.5015 -9.3905 PRESSURE: 47308000 151.255 -58.9821 -222.925 -58.9821 -386.961 286.666 -222.925 286.666 27.5227 GPRESSURE: 47308000 142.798 -67.9332 -165.601 -65.0676 -376.475 201.428 -114.247 270.183 114.792 PRESSAVG: 47308000 -3.3806 29.9667 -24.2158 29.9667 28.9435 2.2089 -24.2158 2.2089 22.6491 GPRESSAVG: 47308000 -3.52828 30.4818 -23.5939 29.8281 29.4223 2.06636 -23.4812 2.41889 21.3334 TIMING: 47308000 CPU: 79929.3, 0.00930969/step Wall: 79929.3, 0.00930969/step, 6.96158 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47308000 1918.7864 10361.9434 6898.7885 99.2960 -80968.3678 383.7892 0.0000 0.0000 24247.2263 -37058.5379 308.1369 -61305.7642 -36884.6689 310.1947 -69.3945 -39.6281 350297.1363 16.0707 15.7425 LDB: ============= START OF LOAD BALANCING ============== 79932.7 LDB: ============== END OF LOAD BALANCING =============== 79932.7 LDB: =============== DONE WITH MIGRATION ================ 79932.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79933.1 LDB: Largest compute 3084 load 0.046238 is 14.1% of average load 0.328234 LDB: Average compute 0.011202 is 3.4% of average load 0.328234 LDB: TIME 79933.1 LOAD: AVG 0.328234 MAX 0.353236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79933.1 LOAD: AVG 0.328234 MAX 0.353236 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79933.1 LOAD: AVG 0.328234 MAX 0.345593 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79933.1 LDB: =============== DONE WITH MIGRATION ================ 79933.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47308500 -224.221 191.382 45.7707 191.382 -57.39 -106.676 45.7707 -106.676 -8.45453 GPRESSURE: 47308500 -282.212 320.193 -40.3608 226.823 4.65121 -195.135 -31.9476 -218.359 71.3024 PRESSAVG: 47308500 -44.1811 -20.4992 9.50317 -20.4992 16.1424 -3.34404 9.50317 -3.34404 -24.9275 GPRESSAVG: 47308500 -42.5367 -20.7534 7.59962 -21.0611 16.4855 -2.47066 9.71512 -3.06902 -25.0409 TIMING: 47308500 CPU: 79933.9, 0.00925503/step Wall: 79933.9, 0.00925503/step, 6.91942 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47308500 1930.4980 10381.1357 6926.1482 83.9701 -81274.7009 613.3046 0.0000 0.0000 24396.6122 -36943.0320 310.0353 -61339.6442 -36761.7476 310.4455 -96.6885 -68.7528 351129.8251 -17.6554 -17.0307 PRESSURE: 47309000 162.205 206.965 18.7176 206.965 273.108 -165.577 18.7176 -165.577 811.051 GPRESSURE: 47309000 224.878 -60.7939 74.08 325.525 404.364 -173.647 -23.8641 -69.0728 677.16 PRESSAVG: 47309000 -36.8547 2.67616 -45.5907 2.67616 42.6433 31.1856 -45.5907 31.1856 8.065 GPRESSAVG: 47309000 -38.099 3.5042 -43.6399 2.94232 42.7028 31.0437 -45.4914 31.9498 6.90965 TIMING: 47309000 CPU: 79938.6, 0.00931183/step Wall: 79938.6, 0.00931182/step, 6.96059 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47309000 1891.9313 10432.5802 6888.4011 101.9969 -81464.5665 763.8850 0.0000 0.0000 24476.4708 -36909.3013 311.0502 -61385.7720 -36742.2475 310.7720 415.4548 435.4674 350791.9742 4.6179 3.8378 PRESSURE: 47309500 122.734 7.6727 -8.72749 7.6727 -39.7725 -94.3303 -8.72749 -94.3303 32.6165 GPRESSURE: 47309500 236.266 137.583 -46.9511 35.3384 94.715 -39.1885 -11.9497 -34.5953 -95.4729 PRESSAVG: 47309500 43.7867 -42.3985 -3.44288 -42.3985 -2.54222 61.01 -3.44288 61.01 -5.64385 GPRESSAVG: 47309500 45.0891 -42.2199 -2.95369 -41.1204 -1.92355 60.3366 -3.65258 62.9749 -4.30848 TIMING: 47309500 CPU: 79943.2, 0.00924668/step Wall: 79943.2, 0.00924668/step, 6.91061 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47309500 1891.9853 10297.3503 6931.4590 96.3728 -81552.9846 725.0951 0.0000 0.0000 24446.4453 -37164.2768 310.6686 -61610.7221 -36985.1042 309.9948 38.5262 78.5026 349706.1842 11.8669 12.9524 LDB: ============= START OF LOAD BALANCING ============== 79947.5 LDB: ============== END OF LOAD BALANCING =============== 79947.5 LDB: =============== DONE WITH MIGRATION ================ 79947.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79947.9 LDB: Largest compute 3084 load 0.047015 is 14.3% of average load 0.327895 LDB: Average compute 0.011173 is 3.4% of average load 0.327895 LDB: TIME 79947.9 LOAD: AVG 0.327895 MAX 0.35217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79947.9 LOAD: AVG 0.327895 MAX 0.35217 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79947.9 LOAD: AVG 0.327895 MAX 0.345102 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79947.9 LDB: =============== DONE WITH MIGRATION ================ 79947.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47310000 5.41698 -261.179 -252.148 -261.179 255.365 78.6633 -252.148 78.6633 -293.17 GPRESSURE: 47310000 138.859 -254.893 -364.159 -422.541 163.584 157.416 -214.242 19.2056 -304.132 PRESSAVG: 47310000 -33.2212 1.79732 88.2652 1.79732 19.7312 50.7094 88.2652 50.7094 9.90907 GPRESSAVG: 47310000 -33.2153 1.16428 86.8515 3.42536 19.5066 50.351 86.5318 49.0414 10.202 TIMING: 47310000 CPU: 79947.8, 0.00926891/step Wall: 79947.8, 0.00926891/step, 6.92594 hours remaining, 3932.718750 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: 47310000 1904.1317 10488.8668 6864.4666 84.3428 -81167.5681 477.9600 0.0000 0.0000 24251.6323 -37096.1680 308.1929 -61347.8003 -36924.1793 309.3597 -10.7959 -0.5628 352437.1770 -1.1937 -1.1689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47310000 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: 47310500 -297.222 363.539 -221.947 363.539 -40.2693 -108.432 -221.947 -108.432 279.396 GPRESSURE: 47310500 -222.782 474.593 -123.406 285.215 -39.1625 13.7372 -208.142 -168.244 262.751 PRESSAVG: 47310500 -40.5271 33.3059 6.35876 33.3059 8.9928 44.3041 6.35876 44.3041 40.2034 GPRESSAVG: 47310500 -38.642 33.474 6.18163 33.8382 8.4118 44.7841 4.13731 45.8002 40.9133 TIMING: 47310500 CPU: 79952.5, 0.00929216/step Wall: 79952.5, 0.00929216/step, 6.94202 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47310500 1912.5859 10457.1703 6865.3182 92.8980 -81355.6246 578.1680 0.0000 0.0000 24329.2794 -37120.2048 309.1796 -61449.4843 -36935.2914 309.7608 -19.3652 0.2691 351609.7016 2.8897 3.5611 PRESSURE: 47311000 -86.8318 142.424 98.6263 142.424 -29.2832 -118.886 98.6263 -118.886 160.444 GPRESSURE: 47311000 -48.6802 259.433 49.2231 100.526 3.65622 -245.639 61.869 -57.8175 187.454 PRESSAVG: 47311000 22.5282 -28.2626 -23.9872 -28.2626 53.5214 2.16044 -23.9872 2.16044 14.3167 GPRESSAVG: 47311000 22.9587 -28.6031 -23.384 -27.6243 55.675 0.519496 -24.5143 3.32869 12.6965 TIMING: 47311000 CPU: 79957.1, 0.00926764/step Wall: 79957.1, 0.00926764/step, 6.92242 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47311000 1949.6745 10294.0331 6826.5364 82.5183 -81417.3478 597.9793 0.0000 0.0000 24485.3797 -37181.2264 311.1634 -61666.6061 -37003.7360 309.8475 14.7763 47.4767 350868.0795 30.1221 30.4434 LDB: ============= START OF LOAD BALANCING ============== 79962.4 LDB: ============== END OF LOAD BALANCING =============== 79962.4 LDB: =============== DONE WITH MIGRATION ================ 79962.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79962.8 LDB: Largest compute 3084 load 0.045490 is 13.8% of average load 0.328526 LDB: Average compute 0.011228 is 3.4% of average load 0.328526 LDB: TIME 79962.8 LOAD: AVG 0.328526 MAX 0.350593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79962.8 LOAD: AVG 0.328526 MAX 0.350593 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79962.8 LOAD: AVG 0.328526 MAX 0.346122 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79962.8 LDB: =============== DONE WITH MIGRATION ================ 79962.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47311500 87.098 115.865 304.23 115.865 -81.4404 53.3699 304.23 53.3699 -54.3813 GPRESSURE: 47311500 57.9005 -67.7445 23.8065 197.483 -67.808 204.979 162.199 -8.36378 26.6315 PRESSAVG: 47311500 45.3909 34.147 -33.8681 34.147 -31.1227 -32.7011 -33.8681 -32.7011 -20.3469 GPRESSAVG: 47311500 46.3237 33.2231 -33.0646 33.9593 -32.1328 -31.9689 -34.0493 -33.3625 -20.1095 TIMING: 47311500 CPU: 79961.8, 0.00931411/step Wall: 79961.8, 0.00931411/step, 6.95583 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47311500 1945.5142 10405.5509 6866.7314 103.8426 -81842.9786 756.7852 0.0000 0.0000 24624.2118 -37140.3425 312.9277 -61764.5544 -36961.8083 309.8572 -16.2412 5.5746 349364.5605 -2.0263 -1.9729 PRESSURE: 47312000 -218.813 167.641 26.5219 167.641 -358.071 -167.733 26.5219 -167.733 570.593 GPRESSURE: 47312000 -129.724 115.053 -84.2406 78.4035 -323.105 -201.456 19.4675 -149.255 530.202 PRESSAVG: 47312000 -47.2482 20.3039 -52.6746 20.3039 -5.61602 -56.1949 -52.6746 -56.1949 19.1489 GPRESSAVG: 47312000 -46.528 20.3861 -50.5894 20.4203 -4.94458 -56.7317 -51.915 -55.5893 19.5409 TIMING: 47312000 CPU: 79966.4, 0.00923329/step Wall: 79966.4, 0.00923329/step, 6.89419 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47312000 1901.7019 10427.1634 6888.0648 93.1622 -81329.1372 748.6359 0.0000 0.0000 24366.2386 -36904.1705 309.6493 -61270.4091 -36728.8554 310.3339 -2.0970 25.7910 351048.5833 -11.2384 -10.6439 PRESSURE: 47312500 -320.59 145.676 387.189 145.676 333.559 134.112 387.189 134.112 45.0216 GPRESSURE: 47312500 -163.19 199.677 426.46 147.599 156.907 173.784 364.287 101.049 65.3898 PRESSAVG: 47312500 -27.0578 6.96231 -66.9516 6.96231 6.93452 -26.8881 -66.9516 -26.8881 2.31532 GPRESSAVG: 47312500 -27.6011 5.85725 -67.2039 7.077 7.53603 -26.0084 -66.1885 -26.7547 1.40535 TIMING: 47312500 CPU: 79971, 0.009204/step Wall: 79971, 0.009204/step, 6.87104 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47312500 1887.4893 10520.3548 6925.2833 90.6047 -81648.6576 653.8040 0.0000 0.0000 24619.1914 -36951.9301 312.8639 -61571.1215 -36768.8454 310.1351 19.3300 19.7020 350219.9509 -5.9360 -6.2199 LDB: ============= START OF LOAD BALANCING ============== 79977.2 LDB: ============== END OF LOAD BALANCING =============== 79977.2 LDB: =============== DONE WITH MIGRATION ================ 79977.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79977.6 LDB: Largest compute 454 load 0.045090 is 13.7% of average load 0.328462 LDB: Average compute 0.011214 is 3.4% of average load 0.328462 LDB: TIME 79977.6 LOAD: AVG 0.328462 MAX 0.354948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79977.6 LOAD: AVG 0.328462 MAX 0.354948 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79977.6 LOAD: AVG 0.328462 MAX 0.34593 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79977.6 LDB: =============== DONE WITH MIGRATION ================ 79977.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47313000 -258.885 -30.7897 32.1257 -30.7897 707.286 211.409 32.1257 211.409 37.4822 GPRESSURE: 47313000 -157.273 -64.2591 -251.959 -137.072 562.974 113.496 222.494 187.114 192.501 PRESSAVG: 47313000 -10.674 52.496 13.1358 52.496 37.4655 23.1458 13.1358 23.1458 0.046465 GPRESSAVG: 47313000 -8.51121 51.3612 14.9395 54.1993 37.9608 19.7774 14.0748 21.1869 -0.325954 TIMING: 47313000 CPU: 79975.7, 0.00932225/step Wall: 79975.7, 0.00932225/step, 6.95803 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47313000 1905.1893 10331.4859 6839.2890 83.9852 -81824.3436 792.4509 0.0000 0.0000 24566.2060 -37305.7373 312.1905 -61871.9433 -37123.6154 310.1224 161.9610 199.4008 349742.3225 8.9460 9.7079 PRESSURE: 47313500 108.869 -175.109 191.077 -175.109 122.551 709.904 191.077 709.904 473.641 GPRESSURE: 47313500 255.07 -41.7482 171.224 -241.884 134.175 694.62 369.802 697.822 395.005 PRESSAVG: 47313500 13.5343 9.97042 -15.0383 9.97042 13.1057 16.0063 -15.0383 16.0063 22.3043 GPRESSAVG: 47313500 10.8892 11.1892 -14.6285 9.44752 12.0046 18.1124 -13.7515 17.835 23.5344 TIMING: 47313500 CPU: 79980.3, 0.00924508/step Wall: 79980.3, 0.00924508/step, 6.89914 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47313500 1947.2128 10373.9286 6894.1915 92.0142 -81771.9655 836.8626 0.0000 0.0000 24334.4675 -37293.2882 309.2456 -61627.7557 -37109.7582 308.9296 235.0204 261.4165 348475.9746 16.3147 15.4761 PRESSURE: 47314000 413.397 -33.795 -409.101 -33.795 44.6831 494.54 -409.101 494.54 -250.498 GPRESSURE: 47314000 597.152 126.987 -411.414 13.6882 -116.571 372.228 -434.04 502.212 -250.847 PRESSAVG: 47314000 -0.517826 57.629 38.1189 57.629 -5.99068 53.8061 38.1189 53.8061 28.339 GPRESSAVG: 47314000 -1.11713 58.4522 39.332 58.1139 -7.06706 52.4377 38.7063 53.8335 28.2228 TIMING: 47314000 CPU: 79984.9, 0.00924216/step Wall: 79984.9, 0.00924216/step, 6.89568 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47314000 1912.0172 10480.0785 6871.8427 86.2928 -81350.5585 600.4806 0.0000 0.0000 24345.7505 -37054.0962 309.3890 -61399.8467 -36880.0233 309.3159 69.1942 76.5782 348891.2389 7.2768 6.6795 PRESSURE: 47314500 57.8983 76.2978 67.3888 76.2978 292.117 268.946 67.3888 268.946 351.183 GPRESSURE: 47314500 92.3061 134.905 142.26 -123.303 314.541 310.293 21.8344 165.743 413.666 PRESSAVG: 47314500 3.37658 45.4654 -25.9255 45.4654 23.4458 -0.620205 -25.9255 -0.620205 -10.4321 GPRESSAVG: 47314500 3.51659 44.3645 -24.2702 44.2881 25.9181 0.290903 -28.3675 0.834489 -10.7333 TIMING: 47314500 CPU: 79989.5, 0.00920307/step Wall: 79989.5, 0.00920307/step, 6.86524 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47314500 1914.3664 10358.4407 6882.8397 87.4798 -81442.0668 769.1016 0.0000 0.0000 24520.5899 -36909.2486 311.6108 -61429.8385 -36730.5354 310.3619 233.7326 273.5043 350625.3652 5.4634 6.2338 LDB: ============= START OF LOAD BALANCING ============== 79992 LDB: ============== END OF LOAD BALANCING =============== 79992 LDB: =============== DONE WITH MIGRATION ================ 79992 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79992.3 LDB: Largest compute 3083 load 0.045572 is 13.9% of average load 0.327606 LDB: Average compute 0.011178 is 3.4% of average load 0.327606 LDB: TIME 79992.3 LOAD: AVG 0.327606 MAX 0.355047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 79992.3 LOAD: AVG 0.327606 MAX 0.355047 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 79992.3 LOAD: AVG 0.327606 MAX 0.345359 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 79992.3 LDB: =============== DONE WITH MIGRATION ================ 79992.3 Info: useSync: 1 useProxySync: 0 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 -427.187 99.7943 -19.8899 99.7943 -495.292 -229.473 -19.8899 -229.473 -716.631 GPRESSURE: 47315000 -447.453 9.73163 183.685 75.7491 -358.021 -401.924 76.4772 -312.374 -687.876 PRESSAVG: 47315000 76.5727 6.86074 8.64874 6.86074 -41.0822 -7.18276 8.64874 -7.18276 -31.4436 GPRESSAVG: 47315000 77.4254 7.10065 9.14305 10.3063 -42.7867 -8.39433 9.03668 -8.10519 -30.3236 TIMING: 47315000 CPU: 79994.1, 0.00922412/step Wall: 79994.1, 0.00922412/step, 6.87966 hours remaining, 3932.718750 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: 47315000 1890.6374 10392.6633 6910.3857 88.3279 -81174.2327 465.6796 0.0000 0.0000 24485.5597 -36940.9791 311.1657 -61426.5388 -36761.4006 309.5187 -546.3701 -497.7833 351414.4724 1.3490 1.4384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47315000 PRESSURE: 47315500 90.8515 -179.111 -413.863 -179.111 -67.9679 505.685 -413.863 505.685 -877.898 GPRESSURE: 47315500 82.2805 -159.933 -193.402 -202.327 94.7562 561.462 -503.646 413.518 -914.26 PRESSAVG: 47315500 57.2677 -0.00165332 -35.5218 -0.0016533 6.67955 40.0168 -35.5218 40.0168 -1.31457 GPRESSAVG: 47315500 57.0932 1.70315 -36.8024 -1.85967 9.33587 40.5843 -35.4691 39.395 -2.05488 TIMING: 47315500 CPU: 79998.7, 0.00917513/step Wall: 79998.7, 0.00917513/step, 6.84185 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47315500 1878.0761 10446.1124 6822.6803 78.1057 -81549.5284 669.1126 0.0000 0.0000 24222.7955 -37432.6458 307.8264 -61655.4413 -37252.5152 309.3131 -285.0048 -245.7412 350482.2381 20.8776 21.4581 PRESSURE: 47316000 -132.729 189.215 135.466 189.215 -52.2365 110.161 135.466 110.161 -238.181 GPRESSURE: 47316000 -151.814 39.546 106.055 78.8994 -14.1843 163.485 142.74 174.163 -184.159 PRESSAVG: 47316000 -16.2902 45.1967 6.47473 45.1967 -4.54964 11.625 6.47473 11.625 20.8304 GPRESSAVG: 47316000 -13.1578 44.2829 6.49237 45.2148 -7.44527 12.9397 4.85104 10.9622 20.1759 TIMING: 47316000 CPU: 80003.3, 0.00915031/step Wall: 80003.3, 0.00915031/step, 6.82207 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47316000 1874.7453 10400.0480 6847.6694 72.4563 -81580.2284 597.0187 0.0000 0.0000 24384.3493 -37403.9414 309.8795 -61788.2908 -37221.0620 308.5431 -141.0488 -116.7192 349197.0200 -0.0031 -0.1424 LDB: ============= START OF LOAD BALANCING ============== 80006.7 LDB: ============== END OF LOAD BALANCING =============== 80006.7 LDB: =============== DONE WITH MIGRATION ================ 80006.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80007 LDB: Largest compute 3083 load 0.045700 is 13.9% of average load 0.328211 LDB: Average compute 0.011195 is 3.4% of average load 0.328211 LDB: TIME 80007 LOAD: AVG 0.328211 MAX 0.353981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80007 LOAD: AVG 0.328211 MAX 0.353981 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80007 LOAD: AVG 0.328211 MAX 0.345958 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80007 LDB: =============== DONE WITH MIGRATION ================ 80007 Info: useSync: 1 useProxySync: 0 PRESSURE: 47316500 -229.116 -31.8984 220.125 -31.8984 23.638 122.526 220.125 122.526 -898.177 GPRESSURE: 47316500 -163.142 -65.7344 451.302 97.7167 32.6833 180.027 9.04925 -196.554 -848.132 PRESSAVG: 47316500 27.3956 -48.6045 69.8086 -48.6045 -3.46514 29.5369 69.8086 29.5369 3.61168 GPRESSAVG: 47316500 27.0522 -47.1322 69.725 -47.4207 -4.74049 29.6394 68.4957 27.9271 4.7135 TIMING: 47316500 CPU: 80007.9, 0.0091498/step Wall: 80007.9, 0.0091498/step, 6.82041 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47316500 1921.0413 10447.6304 6850.7783 96.2000 -81369.0043 616.6807 0.0000 0.0000 24397.4986 -37039.1750 310.0466 -61436.6735 -36854.2674 309.5711 -367.8848 -326.1968 350953.8017 9.1807 9.0084 PRESSURE: 47317000 -124.133 155.924 -192.133 155.924 71.7516 150.258 -192.133 150.258 397.724 GPRESSURE: 47317000 -37.2545 128.425 -231.568 205.548 32.5187 15.3126 -327.148 235.741 335.818 PRESSAVG: 47317000 -10.8784 36.9849 2.17403 36.9849 11.3135 95.4563 2.17403 95.4563 -3.41797 GPRESSAVG: 47317000 -11.0927 36.9407 1.92722 35.9241 11.6316 93.191 1.11115 98.0375 -3.51695 TIMING: 47317000 CPU: 80012.4, 0.00918725/step Wall: 80012.4, 0.00918725/step, 6.84705 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47317000 1869.5386 10390.1812 6881.8959 103.3383 -81834.0597 833.7074 0.0000 0.0000 24235.7849 -37519.6135 307.9915 -61755.3983 -37345.3785 308.7775 115.1144 110.3608 349271.3501 -0.9943 -0.9927 PRESSURE: 47317500 114.883 -197.541 -14.3208 -197.541 -55.0927 12.8056 -14.3208 12.8056 -395.794 GPRESSURE: 47317500 42.0921 -143.87 49.0218 -61.3389 -14.3665 179.711 -92.0522 22.5268 -276.978 PRESSAVG: 47317500 -61.557 -18.8339 34.5931 -18.8339 -17.9147 2.37751 34.5931 2.37751 8.2193 GPRESSAVG: 47317500 -61.2889 -19.1864 35.8627 -17.0964 -18.6374 4.59665 35.8843 4.10327 8.8094 TIMING: 47317500 CPU: 80017, 0.00916195/step Wall: 80017, 0.00916195/step, 6.82693 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47317500 1841.8001 10369.2221 6857.9600 91.3677 -81354.9145 597.5961 0.0000 0.0000 24335.7645 -37261.2040 309.2621 -61596.9685 -37078.4846 309.2838 -112.0012 -83.0841 350447.7367 -23.7508 -23.7056 LDB: ============= START OF LOAD BALANCING ============== 80021.3 LDB: ============== END OF LOAD BALANCING =============== 80021.3 LDB: =============== DONE WITH MIGRATION ================ 80021.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80021.7 LDB: Largest compute 3083 load 0.046159 is 14.1% of average load 0.328143 LDB: Average compute 0.011208 is 3.4% of average load 0.328143 LDB: TIME 80021.7 LOAD: AVG 0.328143 MAX 0.351995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80021.7 LOAD: AVG 0.328143 MAX 0.351995 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80021.7 LOAD: AVG 0.328143 MAX 0.345964 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80021.7 LDB: =============== DONE WITH MIGRATION ================ 80021.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47318000 -149.063 103.336 -3.06185 103.336 150.68 31.3993 -3.06185 31.3993 -108.207 GPRESSURE: 47318000 -149.234 -8.01141 95.9338 298.357 183.356 104.433 27.5078 52.4723 -76.9039 PRESSAVG: 47318000 -81.585 13.1176 28.8771 13.1176 82.0049 21.6521 28.8771 21.6521 24.5988 GPRESSAVG: 47318000 -81.739 13.9868 29.6227 14.2294 82.6073 21.49 29.2453 23.2592 24.0429 TIMING: 47318000 CPU: 80021.6, 0.00923657/step Wall: 80021.6, 0.00923657/step, 6.88125 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47318000 1888.7721 10527.0806 6924.2240 88.7917 -81499.7114 788.5328 0.0000 0.0000 24257.7598 -37024.5503 308.2708 -61282.3101 -36847.3971 309.5747 -35.5300 -14.2604 350728.7488 8.3396 8.3037 PRESSURE: 47318500 321.609 62.091 -8.79223 62.091 818.378 20.6391 -8.79223 20.6391 -30.9451 GPRESSURE: 47318500 296.43 175.969 -96.2005 110.481 693.545 30.0919 -155.861 1.17406 90.9909 PRESSAVG: 47318500 -10.6333 -32.6839 39.7496 -32.6839 10.36 86.6402 39.7496 86.6402 -5.75449 GPRESSAVG: 47318500 -10.5991 -34.8071 40.1757 -32.7128 10.1616 85.3047 41.8256 86.668 -5.01568 TIMING: 47318500 CPU: 80026.2, 0.00919855/step Wall: 80026.2, 0.00919855/step, 6.85164 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47318500 1904.4804 10387.6633 6839.5640 93.5368 -81375.7798 675.9085 0.0000 0.0000 24517.3892 -36957.2376 311.5702 -61474.6268 -36779.8921 310.3902 369.6807 360.3222 349332.6869 -2.0092 -1.8177 PRESSURE: 47319000 262.761 60.4564 203.193 60.4564 -50.0032 -23.3623 203.193 -23.3623 -399.388 GPRESSURE: 47319000 266.832 -140.597 197.008 194.575 -174.374 -74.0959 236.761 -96.0351 -222.97 PRESSAVG: 47319000 -3.77567 36.564 21.1461 36.564 7.89599 41.967 21.1461 41.967 4.03706 GPRESSAVG: 47319000 -4.33979 37.4522 19.5335 36.8687 7.24942 43.0174 21.7136 42.2908 7.34759 TIMING: 47319000 CPU: 80030.9, 0.00927702/step Wall: 80030.9, 0.00927702/step, 6.9088 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47319000 1931.3215 10541.3929 6934.5777 89.6818 -81530.9464 699.0824 0.0000 0.0000 24649.8050 -36685.0850 313.2529 -61334.8900 -36509.8920 311.4387 -62.2101 -43.5040 350607.8013 2.7191 3.4191 LDB: ============= START OF LOAD BALANCING ============== 80036.1 LDB: ============== END OF LOAD BALANCING =============== 80036.1 LDB: =============== DONE WITH MIGRATION ================ 80036.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80036.5 LDB: Largest compute 1040 load 0.043627 is 13.2% of average load 0.329277 LDB: Average compute 0.011229 is 3.4% of average load 0.329277 LDB: TIME 80036.5 LOAD: AVG 0.329277 MAX 0.360884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80036.5 LOAD: AVG 0.329277 MAX 0.360884 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80036.5 LOAD: AVG 0.329277 MAX 0.34694 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80036.5 LDB: =============== DONE WITH MIGRATION ================ 80036.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47319500 -562.094 -246.69 -8.1076 -246.69 -766.406 -226.124 -8.1076 -226.124 145.586 GPRESSURE: 47319500 -425.047 -73.7371 -53.2513 -82.1275 -644.281 -250.973 -73.7479 -305.333 -23.3296 PRESSAVG: 47319500 24.4294 -24.5984 25.2486 -24.5984 -13.1983 -50.8999 25.2486 -50.8999 -1.72409 GPRESSAVG: 47319500 22.9048 -25.2807 27.274 -21.1915 -13.3829 -51.305 25.202 -49.7429 -1.46574 TIMING: 47319500 CPU: 80035.5, 0.00926609/step Wall: 80035.5, 0.00926609/step, 6.89938 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47319500 1930.2010 10404.6948 6838.3901 90.8804 -81357.3700 564.7891 0.0000 0.0000 24540.8158 -36987.5987 311.8679 -61528.4146 -36799.0538 311.7409 -394.3047 -364.2195 350906.9410 3.1690 2.6854 WRITING COORDINATES TO DCD FILE AT STEP 47320000 WRITING COORDINATES TO RESTART FILE AT STEP 47320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47320000 -105.854 1.19896 -143.976 1.19896 -229.676 -342.275 -143.976 -342.275 -522.263 GPRESSURE: 47320000 -102.554 -66.6857 -108.536 -158.181 -168.353 -254.444 -221.24 23.0206 -485.828 PRESSAVG: 47320000 21.7709 -6.51316 15.247 -6.51316 -25.8995 -20.0196 15.247 -20.0196 -11.0808 GPRESSAVG: 47320000 19.6559 -7.39591 15.0567 -7.01347 -25.1294 -20.798 15.9073 -19.4469 -9.59309 TIMING: 47320000 CPU: 80040.2, 0.00940347/step Wall: 80040.2, 0.00940347/step, 7.00036 hours remaining, 3932.718750 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: 47320000 1914.6338 10441.6957 6838.7881 102.3783 -81431.7310 509.8223 0.0000 0.0000 24305.3182 -37319.0946 308.8751 -61624.4129 -37145.3546 309.3148 -285.9312 -252.2450 350983.4870 -5.0698 -5.0222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47320000 PRESSURE: 47320500 832.529 -6.52697 19.2217 -6.52697 286.961 101.549 19.2217 101.549 243.023 GPRESSURE: 47320500 757.305 64.7255 30.3348 57.1544 318.716 170.973 50.3503 118.65 365.735 PRESSAVG: 47320500 4.66389 -23.0204 -46.181 -23.0204 -22.3319 15.1534 -46.181 15.1534 -18.5632 GPRESSAVG: 47320500 4.45827 -22.4084 -43.297 -23.3788 -21.3418 13.8759 -47.1531 15.4328 -18.5086 TIMING: 47320500 CPU: 80044.8, 0.00921871/step Wall: 80044.8, 0.00921871/step, 6.86154 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47320500 1935.0802 10466.2705 6856.3948 86.4369 -81911.0251 990.4261 0.0000 0.0000 24327.3695 -37249.0471 309.1554 -61576.4167 -37083.3531 308.7435 454.1709 480.5853 351588.4837 -12.0771 -11.7974 LDB: ============= START OF LOAD BALANCING ============== 80051 LDB: ============== END OF LOAD BALANCING =============== 80051 LDB: =============== DONE WITH MIGRATION ================ 80051 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80051.3 LDB: Largest compute 454 load 0.042367 is 12.9% of average load 0.327775 LDB: Average compute 0.011187 is 3.4% of average load 0.327775 LDB: TIME 80051.3 LOAD: AVG 0.327775 MAX 0.354576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80051.3 LOAD: AVG 0.327775 MAX 0.354576 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80051.3 LOAD: AVG 0.327775 MAX 0.345562 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80051.3 LDB: =============== DONE WITH MIGRATION ================ 80051.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47321000 -126.405 -46.2665 102.261 -46.2665 -634.424 127.62 102.261 127.62 -216.401 GPRESSURE: 47321000 -182.182 -78.4749 119.335 -8.39824 -531.531 108.294 -14.287 162.978 -208.883 PRESSAVG: 47321000 -1.06114 -18.1897 9.4312 -18.1897 -35.6348 -2.98331 9.4312 -2.98331 -1.22334 GPRESSAVG: 47321000 -2.56388 -17.5307 7.00108 -21.3252 -38.3279 -3.21081 10.705 -3.75489 -0.914129 TIMING: 47321000 CPU: 80049.4, 0.00923494/step Wall: 80049.4, 0.00923495/step, 6.87234 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47321000 1950.2958 10323.9034 6931.5383 88.1759 -81268.2125 564.0499 0.0000 0.0000 24306.9799 -37103.2694 308.8963 -61410.2493 -36924.6598 309.7042 -325.7436 -307.5323 351137.5202 -12.6398 -13.9353 PRESSURE: 47321500 5.74548 61.6655 -91.7049 61.6655 -330.955 237.298 -91.7049 237.298 114.66 GPRESSURE: 47321500 12.1383 -113.792 -147.672 -31.4011 -202.461 152.146 -62.0893 142.549 33.8927 PRESSAVG: 47321500 29.1737 -46.2547 -1.70304 -46.2547 7.57406 15.8717 -1.70304 15.8717 -17.4336 GPRESSAVG: 47321500 27.5845 -47.7955 2.06585 -46.3813 8.62292 13.9003 -0.617794 15.4128 -17.5897 TIMING: 47321500 CPU: 80054, 0.00918785/step Wall: 80054, 0.00918785/step, 6.83602 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47321500 1851.9177 10468.2888 6893.5080 92.5399 -81449.8227 733.1175 0.0000 0.0000 24260.4185 -37150.0324 308.3046 -61410.4509 -36979.4082 309.4045 -70.1833 -52.1433 351636.1676 6.4381 6.2059 PRESSURE: 47322000 -64.706 68.5246 -228.398 68.5246 96.0656 251.983 -228.398 251.983 -218.771 GPRESSURE: 47322000 -45.5732 36.0483 -368.33 222.138 125.776 57.8856 -80.088 264.571 -209.333 PRESSAVG: 47322000 36.9083 -37.4518 -3.77597 -37.4518 -15.8758 -1.33203 -3.77597 -1.33203 9.37856 GPRESSAVG: 47322000 36.6578 -36.2984 -4.35716 -36.4183 -15.1234 -0.733949 -2.35892 -0.509051 10.5545 TIMING: 47322000 CPU: 80058.6, 0.0092024/step Wall: 80058.6, 0.0092024/step, 6.84556 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47322000 1884.1750 10535.2741 6907.7109 91.0701 -81358.5811 628.2008 0.0000 0.0000 24454.4957 -36857.6545 310.7709 -61312.1503 -36675.2436 310.0781 -62.4704 -43.0435 351161.2516 10.1370 10.6963 PRESSURE: 47322500 -492.151 217.252 -134.385 217.252 -449.96 123.651 -134.385 123.651 -502.984 GPRESSURE: 47322500 -491.159 69.6502 -45.3267 -4.45413 -413.293 215.193 -88.2549 249.048 -457.465 PRESSAVG: 47322500 -17.6462 -55.6254 63.7291 -55.6254 -3.97604 35.6722 63.7291 35.6722 -5.26143 GPRESSAVG: 47322500 -17.3734 -55.8917 64.8053 -56.0266 -2.87466 36.205 66.7333 36.4139 -5.67013 TIMING: 47322500 CPU: 80063.2, 0.00914818/step Wall: 80063.2, 0.00914818/step, 6.80396 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47322500 1971.8702 10425.5441 6891.6632 84.5337 -81366.6256 509.1984 0.0000 0.0000 24170.4605 -37313.3555 307.1614 -61483.8160 -37141.3797 309.2893 -481.6980 -453.9722 352212.8277 -8.9612 -8.6394 LDB: ============= START OF LOAD BALANCING ============== 80065.7 LDB: ============== END OF LOAD BALANCING =============== 80065.7 LDB: =============== DONE WITH MIGRATION ================ 80065.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80066 LDB: Largest compute 454 load 0.046806 is 14.3% of average load 0.327139 LDB: Average compute 0.011157 is 3.4% of average load 0.327139 LDB: TIME 80066 LOAD: AVG 0.327139 MAX 0.354696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80066.1 LOAD: AVG 0.327139 MAX 0.354696 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80066.1 LOAD: AVG 0.327139 MAX 0.344359 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80066.1 LDB: =============== DONE WITH MIGRATION ================ 80066.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47323000 202.532 246.832 76.8707 246.832 -71.6406 -19.1673 76.8707 -19.1673 -75.4972 GPRESSURE: 47323000 323.963 207.126 177.529 210.347 -103.671 -118.483 96.1214 -152.211 -99.6566 PRESSAVG: 47323000 4.21603 10.0571 93.6827 10.0571 -26.4974 25.696 93.6827 25.696 -7.41711 GPRESSAVG: 47323000 4.3331 10.4678 92.1491 8.75654 -26.8431 25.4634 93.4946 24.5161 -6.03367 TIMING: 47323000 CPU: 80067.8, 0.00920158/step Wall: 80067.8, 0.00920158/step, 6.8424 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47323000 1821.6763 10449.3014 6905.0277 90.9326 -81396.0342 563.7459 0.0000 0.0000 24504.1504 -37061.1999 311.4019 -61565.3503 -36881.1437 308.9996 18.4647 40.2119 350420.8851 -9.8995 -9.5146 PRESSURE: 47323500 -20.4013 -90.3634 -359.65 -90.3634 -447.78 -61.1743 -359.65 -61.1743 -880.488 GPRESSURE: 47323500 -9.71699 -71.7669 -312.983 -43.8334 -390.575 113.535 -351.055 20.4778 -843.558 PRESSAVG: 47323500 15.637 -1.29483 18.6847 -1.29483 -20.5433 -18.8301 18.6847 -18.8301 2.68417 GPRESSAVG: 47323500 16.9863 -0.921847 18.0151 -0.848732 -20.9774 -17.5881 18.1266 -15.4726 2.62434 TIMING: 47323500 CPU: 80072.4, 0.00919975/step Wall: 80072.4, 0.00919975/step, 6.83976 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47323500 1910.0068 10415.6281 6907.0153 87.8432 -81371.8660 572.3948 0.0000 0.0000 24226.7056 -37252.2723 307.8761 -61478.9779 -37084.8000 309.9577 -449.5567 -414.6165 350688.6665 -0.7407 -0.4556 PRESSURE: 47324000 172.674 167.164 -408.865 167.164 -142.298 196.917 -408.865 196.917 -535.371 GPRESSURE: 47324000 285.505 251.188 -456.887 116.084 -142.82 -33.6137 -339.497 133.917 -566.308 PRESSAVG: 47324000 14.8929 49.2001 -13.9956 49.2001 13.646 25.5732 -13.9956 25.5732 30.7721 GPRESSAVG: 47324000 15.5963 48.1505 -15.9 49.1794 12.5544 26.6385 -14.345 28.9593 31.1665 TIMING: 47324000 CPU: 80077, 0.00921908/step Wall: 80077, 0.00921908/step, 6.85285 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47324000 1949.7079 10496.2486 6854.2456 84.5283 -81242.4606 551.1814 0.0000 0.0000 24380.8907 -36925.6581 309.8355 -61306.5488 -36750.9701 309.6950 -168.3318 -141.2078 349951.1635 19.7703 19.7724 LDB: ============= START OF LOAD BALANCING ============== 80080.4 LDB: ============== END OF LOAD BALANCING =============== 80080.4 LDB: =============== DONE WITH MIGRATION ================ 80080.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80080.8 LDB: Largest compute 3084 load 0.043428 is 13.2% of average load 0.328728 LDB: Average compute 0.011226 is 3.4% of average load 0.328728 LDB: TIME 80080.8 LOAD: AVG 0.328728 MAX 0.355608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80080.8 LOAD: AVG 0.328728 MAX 0.355608 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80080.8 LOAD: AVG 0.328728 MAX 0.345755 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80080.8 LDB: =============== DONE WITH MIGRATION ================ 80080.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47324500 62.7701 243.879 0.143715 243.879 -130.474 47.196 0.143715 47.196 -623.928 GPRESSURE: 47324500 83.5317 -26.8497 124.34 103.833 -138.766 -82.8319 -104.689 95.0575 -573.351 PRESSAVG: 47324500 46.332 -1.11428 -10.9377 -1.11428 -49.9296 -38.4158 -10.9377 -38.4158 33.2645 GPRESSAVG: 47324500 47.2064 0.998538 -11.3311 -1.67879 -49.4901 -37.8601 -11.5348 -39.0286 31.9926 TIMING: 47324500 CPU: 80081.6, 0.00919731/step Wall: 80081.6, 0.00919731/step, 6.83539 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47324500 1849.8965 10373.6466 6854.9890 81.1566 -81223.0658 567.0093 0.0000 0.0000 24506.0695 -36990.2983 311.4263 -61496.3679 -36807.3162 311.1973 -230.5440 -209.5284 351194.7528 9.8889 9.9030 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 -82.1731 76.9037 -91.6185 76.9037 -343.069 -539.482 -91.6185 -539.482 105.767 GPRESSURE: 47325000 -64.1411 149.921 -43.3037 11.5709 -282.461 -465.722 -84.262 -470.459 153.81 PRESSAVG: 47325000 16.9115 -5.60039 -12.7061 -5.60039 21.4805 10.5313 -12.7061 10.5313 -7.40229 GPRESSAVG: 47325000 15.2768 -4.25372 -13.3938 -3.8522 20.8989 12.5581 -12.8485 9.74457 -6.25965 TIMING: 47325000 CPU: 80086.3, 0.00927312/step Wall: 80086.3, 0.00927311/step, 6.89044 hours remaining, 3932.718750 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: 47325000 1931.0505 10540.5761 6867.1671 105.8732 -81390.9512 696.3879 0.0000 0.0000 24339.4602 -36910.4363 309.3090 -61249.8965 -36743.8976 310.4542 -106.4918 -64.2640 350124.3667 10.3299 9.9720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47325000 PRESSURE: 47325500 85.3738 119.833 -220.526 119.833 -245.797 176.288 -220.526 176.288 -199.322 GPRESSURE: 47325500 112.201 3.48877 -136.225 460.788 -183.915 139.26 -421.989 208.206 -195.07 PRESSAVG: 47325500 42.5402 37.8296 -20.3113 37.8296 -45.1413 88.3269 -20.3113 88.3269 -0.493602 GPRESSAVG: 47325500 43.2436 36.5445 -19.0306 38.4254 -46.6696 85.9222 -18.8382 88.6124 -0.782349 TIMING: 47325500 CPU: 80090.9, 0.00922649/step Wall: 80090.9, 0.00922649/step, 6.85452 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47325500 1887.8906 10421.9928 6846.1300 85.5018 -81204.1659 635.3783 0.0000 0.0000 24567.1205 -36760.1519 312.2022 -61327.2724 -36581.1667 310.0931 -119.9152 -88.9284 350524.5006 -1.0316 -1.4028 LDB: ============= START OF LOAD BALANCING ============== 80095.2 LDB: ============== END OF LOAD BALANCING =============== 80095.2 LDB: =============== DONE WITH MIGRATION ================ 80095.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80095.5 LDB: Largest compute 1040 load 0.044190 is 13.5% of average load 0.327337 LDB: Average compute 0.011178 is 3.4% of average load 0.327337 LDB: TIME 80095.5 LOAD: AVG 0.327337 MAX 0.356096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80095.6 LOAD: AVG 0.327337 MAX 0.356096 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80095.6 LOAD: AVG 0.327337 MAX 0.344773 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80095.6 LDB: =============== DONE WITH MIGRATION ================ 80095.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47326000 -329.599 -61.9384 180.28 -61.9384 -25.9409 -464.376 180.28 -464.376 -359.82 GPRESSURE: 47326000 -259.253 -78.9405 166.339 -136.58 -59.9264 -409.513 238.475 -367.409 -380.628 PRESSAVG: 47326000 6.86581 21.2002 -3.09912 21.2002 -79.0666 14.9636 -3.09912 14.9636 32.9268 GPRESSAVG: 47326000 6.44188 22.6775 -5.14688 20.885 -81.0577 14.7844 -2.87203 15.3117 32.433 TIMING: 47326000 CPU: 80095.5, 0.00922023/step Wall: 80095.5, 0.00922023/step, 6.84858 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47326000 1914.2754 10385.2685 6912.1574 101.7591 -81240.7133 729.5039 0.0000 0.0000 24570.6339 -36627.1149 312.2468 -61197.7488 -36452.8173 311.9351 -238.4533 -233.2690 350377.3514 -13.0913 -14.0609 PRESSURE: 47326500 -569.844 40.2746 -126.59 40.2746 -944.249 -23.7608 -126.59 -23.7608 -536.518 GPRESSURE: 47326500 -576.729 149.528 -299.809 -35.1607 -936.058 -257.042 16.6701 -222.061 -417.578 PRESSAVG: 47326500 16.8864 -15.9185 68.6094 -15.9185 11.9404 -7.90973 68.6094 -7.90973 16.8313 GPRESSAVG: 47326500 16.4344 -15.1527 67.1284 -15.2924 11.2992 -9.77324 69.4765 -8.78675 16.084 TIMING: 47326500 CPU: 80100.1, 0.0092446/step Wall: 80100.1, 0.0092446/step, 6.8654 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47326500 1971.3504 10369.1784 6923.3860 98.7310 -81062.5574 475.6890 0.0000 0.0000 24438.6880 -36785.5345 310.5700 -61224.2225 -36601.2403 311.6108 -683.5372 -643.4549 351684.7061 15.2193 14.6059 PRESSURE: 47327000 101.969 -63.4122 24.9571 -63.4122 -284.72 115.959 24.9571 115.959 -23.3549 GPRESSURE: 47327000 132.705 -156.122 -76.3126 -113.836 -164.483 70.3314 224.574 18.3438 -146.893 PRESSAVG: 47327000 32.6091 -26.2182 12.3444 -26.2182 -38.3659 -34.9235 12.3444 -34.9235 4.68371 GPRESSAVG: 47327000 32.4436 -24.7119 12.564 -26.1499 -37.8335 -35.0966 10.6144 -35.1134 2.99351 TIMING: 47327000 CPU: 80104.7, 0.00917231/step Wall: 80104.7, 0.00917231/step, 6.81044 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47327000 1957.7459 10469.8476 6947.3196 85.7879 -81271.1144 547.5964 0.0000 0.0000 24422.0607 -36840.7563 310.3587 -61262.8170 -36663.1269 311.4547 -68.7019 -59.5574 351316.3358 -0.3577 -0.7988 LDB: ============= START OF LOAD BALANCING ============== 80109.9 LDB: ============== END OF LOAD BALANCING =============== 80109.9 LDB: =============== DONE WITH MIGRATION ================ 80109.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80110.3 LDB: Largest compute 3083 load 0.044184 is 13.5% of average load 0.328081 LDB: Average compute 0.011171 is 3.4% of average load 0.328081 LDB: TIME 80110.3 LOAD: AVG 0.328081 MAX 0.347025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80110.3 LOAD: AVG 0.328081 MAX 0.347025 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80110.3 LOAD: AVG 0.328081 MAX 0.34523 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80110.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80110.3 PRESSURE: 47327500 295.511 94.2635 -125.216 94.2635 -139.903 -114.03 -125.216 -114.03 -152.144 GPRESSURE: 47327500 184.862 28.8832 -191.92 206.002 -45.3086 -172.603 -5.48416 -225.146 -82.0831 PRESSAVG: 47327500 25.0465 71.207 42.0884 71.207 -68.9356 -54.1529 42.0884 -54.1529 6.85542 GPRESSAVG: 47327500 24.8903 68.5809 41.9915 73.7858 -68.541 -54.7848 42.1702 -52.6101 6.94996 TIMING: 47327500 CPU: 80109.3, 0.00919183/step Wall: 80109.3, 0.00919183/step, 6.82366 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47327500 1876.4611 10450.7042 6957.5077 98.4119 -81812.6311 809.8337 0.0000 0.0000 24646.9905 -36972.7219 313.2172 -61619.7124 -36802.3813 310.4460 1.1547 19.1567 349790.4602 -12.3446 -12.2336 PRESSURE: 47328000 -332.586 -107.161 240.444 -107.161 103.444 107.202 240.444 107.202 -49.0376 GPRESSURE: 47328000 -166.49 -162.958 119.048 -168.43 -69.1483 204.032 253.181 141.476 -16.4854 PRESSAVG: 47328000 -24.333 67.1907 22.617 67.1907 9.18856 68.6603 22.617 68.6603 -12.3838 GPRESSAVG: 47328000 -23.1752 68.3796 22.3258 65.6912 8.66158 70.6392 21.8818 68.735 -13.0064 TIMING: 47328000 CPU: 80113.9, 0.00920534/step Wall: 80113.9, 0.00920534/step, 6.83241 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47328000 1940.4846 10526.7433 6925.7858 87.7311 -81569.7257 580.2329 0.0000 0.0000 24548.3177 -36960.4303 311.9632 -61508.7479 -36788.0696 310.4117 -92.7266 -84.0411 350466.9587 -9.1761 -9.1733 PRESSURE: 47328500 -563.43 -271.373 439.917 -271.373 -524.381 -93.1016 439.917 -93.1016 -279.554 GPRESSURE: 47328500 -584.599 -350.341 473.56 -30.7775 -509.687 -35.1397 216.117 -254.438 -244.792 PRESSAVG: 47328500 -13.3538 36.1627 -2.659 36.1627 19.706 78.7608 -2.659 78.7608 3.33047 GPRESSAVG: 47328500 -13.512 33.7464 -3.63049 36.0329 19.8679 75.9543 -1.98305 79.3469 3.51097 TIMING: 47328500 CPU: 80118.5, 0.00921634/step Wall: 80118.5, 0.00921634/step, 6.83929 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47328500 1881.4215 10360.7133 6942.9239 107.2213 -81432.0017 516.3267 0.0000 0.0000 24679.9878 -36943.4071 313.6365 -61623.3949 -36759.3651 310.6697 -455.7885 -446.3593 350300.5644 3.2275 3.2889 LDB: ============= START OF LOAD BALANCING ============== 80124.7 LDB: ============== END OF LOAD BALANCING =============== 80124.7 LDB: =============== DONE WITH MIGRATION ================ 80124.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80125 LDB: Largest compute 798 load 0.044616 is 13.6% of average load 0.328140 LDB: Average compute 0.011185 is 3.4% of average load 0.328140 LDB: TIME 80125 LOAD: AVG 0.32814 MAX 0.353867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80125 LOAD: AVG 0.32814 MAX 0.353867 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80125 LOAD: AVG 0.32814 MAX 0.345439 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80125 LDB: =============== DONE WITH MIGRATION ================ 80125 Info: useSync: 1 useProxySync: 0 PRESSURE: 47329000 -252.177 379.765 311.03 379.765 -184.969 -19.0118 311.03 -19.0118 -792.551 GPRESSURE: 47329000 -137.505 461.909 223.546 482.661 -416.889 28.8961 244.198 -1.49453 -613.639 PRESSAVG: 47329000 -42.259 37.5001 66.0029 37.5001 19.813 12.1511 66.0029 12.1511 -2.75484 GPRESSAVG: 47329000 -41.5584 38.2143 66.0876 37.3555 18.4074 13.5941 67.1647 11.1154 -2.42049 TIMING: 47329000 CPU: 80123.1, 0.00928155/step Wall: 80123.1, 0.00928155/step, 6.88639 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47329000 1840.8958 10587.3093 6927.3423 80.8570 -81458.5169 477.8651 0.0000 0.0000 24351.0295 -37193.2180 309.4561 -61544.2475 -37012.7540 310.6520 -409.8992 -389.3445 350803.5604 -8.4003 -8.5238 PRESSURE: 47329500 -490.289 -222.879 84.3693 -222.879 -861.171 82.686 84.3693 82.686 -234.582 GPRESSURE: 47329500 -493.671 -139.381 46.3264 -195.357 -728.618 36.8052 63.793 -16.4145 -321.352 PRESSAVG: 47329500 -21.9752 53.8513 18.7044 53.8513 4.40783 37.1705 18.7044 37.1705 14.7569 GPRESSAVG: 47329500 -21.191 56.4996 20.4183 56.1185 5.41446 37.1691 16.7601 36.8456 13.8126 TIMING: 47329500 CPU: 80127.8, 0.00925687/step Wall: 80127.8, 0.00925687/step, 6.8668 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47329500 1923.8521 10444.7011 6915.6217 96.8715 -81474.2236 439.6053 0.0000 0.0000 24561.6262 -37091.9457 312.1323 -61653.5719 -36904.8305 309.5602 -528.6806 -514.5469 350447.4468 -0.9368 -0.6547 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 695.205 38.1217 32.7415 38.1217 -67.7623 273.706 32.7415 273.706 -607.056 GPRESSURE: 47330000 508.425 -43.4325 15.0888 -214.417 54.396 212.288 104.057 143.258 -492.279 PRESSAVG: 47330000 -47.145 15.6463 45.1408 15.6463 16.3247 63.6638 45.1408 63.6638 25.0761 GPRESSAVG: 47330000 -47.2295 14.8048 43.8291 12.43 16.5126 61.9852 46.35 64.6959 25.2405 TIMING: 47330000 CPU: 80132.4, 0.00926568/step Wall: 80132.4, 0.00926568/step, 6.87205 hours remaining, 3932.718750 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: 47330000 1928.7823 10458.8832 6888.0888 91.0737 -81391.8659 636.2608 0.0000 0.0000 24494.4445 -36894.3326 311.2786 -61388.7771 -36719.9997 311.2629 6.7956 23.5140 351816.1232 -1.9147 -1.8255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47330000 PRESSURE: 47330500 56.8181 420.275 81.3299 420.275 97.8929 -163.791 81.3299 -163.791 -584.083 GPRESSURE: 47330500 12.1347 487.721 131.686 460.414 181.312 -213.986 82.183 -118.132 -514.363 PRESSAVG: 47330500 29.4155 51.1109 4.94894 51.1109 2.0123 41.0446 4.94894 41.0446 -4.25424 GPRESSAVG: 47330500 31.8069 51.0835 4.68492 52.1447 3.65376 40.7051 6.41295 42.0084 -4.25714 TIMING: 47330500 CPU: 80137.1, 0.00932342/step Wall: 80137.1, 0.00932342/step, 6.91357 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47330500 1921.6870 10473.3154 6889.5564 89.3295 -81239.0214 480.1440 0.0000 0.0000 24485.1412 -36899.8478 311.1604 -61384.9890 -36721.2985 311.2029 -143.1239 -106.9720 350410.0756 9.0578 10.4012 LDB: ============= START OF LOAD BALANCING ============== 80139.5 LDB: ============== END OF LOAD BALANCING =============== 80139.5 LDB: =============== DONE WITH MIGRATION ================ 80139.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80139.9 LDB: Largest compute 798 load 0.042921 is 13.0% of average load 0.329263 LDB: Average compute 0.011220 is 3.4% of average load 0.329263 LDB: TIME 80139.9 LOAD: AVG 0.329263 MAX 0.359669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80139.9 LOAD: AVG 0.329263 MAX 0.359669 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80139.9 LOAD: AVG 0.329263 MAX 0.346964 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80139.9 LDB: =============== DONE WITH MIGRATION ================ 80139.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47331000 -508.569 318.998 81.8343 318.998 118.271 -169.993 81.8343 -169.993 497.511 GPRESSURE: 47331000 -384.63 191.967 189.344 376.274 50.7611 -103.219 113.507 -270.26 465.084 PRESSAVG: 47331000 -17.4031 0.123871 -62.2284 0.123871 -9.38789 29.231 -62.2284 29.231 22.1884 GPRESSAVG: 47331000 -17.0446 0.273493 -62.3586 -0.255629 -8.93647 30.1675 -62.9865 28.8549 23.2192 TIMING: 47331000 CPU: 80141.7, 0.00930318/step Wall: 80141.7, 0.00930318/step, 6.89727 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47331000 1959.7723 10534.4426 6925.7616 93.9610 -81675.8069 805.8326 0.0000 0.0000 24557.2173 -36798.8195 312.0763 -61356.0369 -36617.6659 311.5591 35.7375 43.7383 348856.2622 -1.5342 -0.9206 PRESSURE: 47331500 336.06 115.67 53.2782 115.67 532.799 90.5535 53.2782 90.5535 286.775 GPRESSURE: 47331500 365.58 72.2123 105.128 37.5921 353.264 84.2757 156.82 153.082 429.617 PRESSAVG: 47331500 73.1103 59.731 54.2073 59.731 -16.1723 -43.4303 54.2073 -43.4303 -0.0260761 GPRESSAVG: 47331500 74.5115 59.7687 55.0982 57.4636 -17.3013 -43.0345 52.8824 -43.3337 0.601886 TIMING: 47331500 CPU: 80146.3, 0.00923485/step Wall: 80146.3, 0.00923485/step, 6.84533 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47331500 1869.6092 10481.7607 6950.7015 88.3324 -81635.5253 777.3947 0.0000 0.0000 24485.4981 -36982.2286 311.1649 -61467.7268 -36795.1317 311.2452 385.2115 382.8203 350189.4666 18.9707 19.2707 PRESSURE: 47332000 -49.3092 196.03 -198.295 196.03 -131.496 -11.571 -198.295 -11.571 -525.904 GPRESSURE: 47332000 -34.5644 51.3866 -127.943 149.785 -203.007 133.004 -274.139 134.557 -483.344 PRESSAVG: 47332000 -10.0915 59.4897 40.7724 59.4897 -4.29195 46.5271 40.7724 46.5271 23.1476 GPRESSAVG: 47332000 -10.3589 57.6226 38.546 61.9256 -3.89055 45.957 41.2124 46.0002 22.578 TIMING: 47332000 CPU: 80150.9, 0.00921773/step Wall: 80150.9, 0.00921773/step, 6.83136 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47332000 1918.8572 10436.7359 6878.8404 87.2654 -81870.7255 913.1884 0.0000 0.0000 24532.5312 -37103.3069 311.7626 -61635.8382 -36917.0942 310.9263 -235.5698 -240.3053 350952.5678 2.9214 2.7762 LDB: ============= START OF LOAD BALANCING ============== 80154.3 LDB: ============== END OF LOAD BALANCING =============== 80154.3 LDB: =============== DONE WITH MIGRATION ================ 80154.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80154.7 LDB: Largest compute 454 load 0.044608 is 13.6% of average load 0.327313 LDB: Average compute 0.011184 is 3.4% of average load 0.327313 LDB: TIME 80154.7 LOAD: AVG 0.327313 MAX 0.350621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80154.7 LOAD: AVG 0.327313 MAX 0.350621 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80154.7 LOAD: AVG 0.327313 MAX 0.344445 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80154.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80154.7 PRESSURE: 47332500 263.954 -138.533 -11.6322 -138.533 506.469 208.849 -11.6322 208.849 753.555 GPRESSURE: 47332500 279.882 -206.626 14.9507 15.1283 558.474 200.731 -135.839 177.512 733.521 PRESSAVG: 47332500 43.6614 6.31966 45.1202 6.31966 -39.5205 0.295202 45.1202 0.295202 10.2371 GPRESSAVG: 47332500 44.2993 8.03239 43.2268 7.53866 -42.0639 -1.69172 44.7677 2.21775 10.0055 TIMING: 47332500 CPU: 80155.6, 0.00921894/step Wall: 80155.6, 0.00921893/step, 6.83097 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47332500 1958.4822 10415.0761 6882.1940 87.5037 -81909.0539 936.4586 0.0000 0.0000 24575.5461 -37053.7934 312.3092 -61629.3394 -36873.8021 310.2496 507.9927 523.9590 351192.4960 4.7926 4.0803 PRESSURE: 47333000 -99.5567 3.30539 273.94 3.30539 -130.851 -95.3561 273.94 -95.3561 -130.782 GPRESSURE: 47333000 -166.048 11.5536 83.8006 -83.2725 75.0048 -116.47 220.996 53.102 -196.87 PRESSAVG: 47333000 -27.1935 71.5737 43.0145 71.5737 -46.3461 29.3306 43.0145 29.3306 2.42748 GPRESSAVG: 47333000 -27.7179 70.0016 43.715 71.3933 -47.9925 32.2423 41.4543 29.9095 2.83142 TIMING: 47333000 CPU: 80160.2, 0.00922175/step Wall: 80160.2, 0.00922175/step, 6.83178 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47333000 1894.1871 10512.1749 6871.0333 87.4065 -81190.2165 465.7010 0.0000 0.0000 24560.9235 -36798.7902 312.1234 -61359.7137 -36620.2092 311.0221 -120.3966 -95.9709 351316.1418 -23.7040 -24.2930 PRESSURE: 47333500 -547.22 13.2774 -158.813 13.2774 -729.96 76.7625 -158.813 76.7625 -78.0868 GPRESSURE: 47333500 -485.453 -13.7676 -119.75 183.266 -665.7 -27.9694 72.0955 72.4501 -126.545 PRESSAVG: 47333500 -2.05289 31.2426 102.817 31.2426 -6.21584 34.1098 102.817 34.1098 -3.23518 GPRESSAVG: 47333500 -0.612954 33.6404 100.654 30.0019 -7.60595 33.2231 101.657 33.0634 -3.25611 TIMING: 47333500 CPU: 80164.8, 0.00921549/step Wall: 80164.8, 0.00921549/step, 6.82586 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47333500 1903.0140 10375.3557 6800.9658 86.4789 -81309.1600 424.5871 0.0000 0.0000 24375.5157 -37343.2428 309.7672 -61718.7585 -37157.7649 309.8987 -451.7556 -425.8994 350832.9501 -3.8346 -3.8250 LDB: ============= START OF LOAD BALANCING ============== 80169.1 LDB: ============== END OF LOAD BALANCING =============== 80169.1 LDB: =============== DONE WITH MIGRATION ================ 80169.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80169.5 LDB: Largest compute 3083 load 0.045924 is 14.0% of average load 0.328712 LDB: Average compute 0.011237 is 3.4% of average load 0.328712 LDB: TIME 80169.5 LOAD: AVG 0.328712 MAX 0.35202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80169.5 LOAD: AVG 0.328712 MAX 0.35202 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80169.5 LOAD: AVG 0.328712 MAX 0.346316 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80169.5 LDB: =============== DONE WITH MIGRATION ================ 80169.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47334000 326.296 -261.753 182.927 -261.753 126.886 155.294 182.927 155.294 7.34406 GPRESSURE: 47334000 238.975 -391.047 230.146 -286.892 135.475 150.576 115.974 255.672 126.284 PRESSAVG: 47334000 -29.5051 -3.21248 -6.29886 -3.21248 56.7606 19.9581 -6.29886 19.9581 -15.0394 GPRESSAVG: 47334000 -30.3988 -6.39305 -5.61741 -4.26607 56.5407 20.9168 -6.05027 21.7003 -13.4922 TIMING: 47334000 CPU: 80169.4, 0.00930184/step Wall: 80169.4, 0.00930184/step, 6.88853 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47334000 1933.5753 10519.6422 6911.4774 90.8442 -81535.3305 684.7516 0.0000 0.0000 24578.2525 -36816.7872 312.3436 -61395.0397 -36647.0832 310.1842 153.5086 166.9111 349579.4663 4.0720 4.2166 PRESSURE: 47334500 -525.704 197.564 -227.653 197.564 -32.9683 254.421 -227.653 254.421 242.873 GPRESSURE: 47334500 -430.608 212.757 -130.248 173.449 -18.6497 200.413 -85.3455 353.103 149.468 PRESSAVG: 47334500 -57.5393 40.775 53.0654 40.775 3.25572 16.7735 53.0654 16.7735 -36.1883 GPRESSAVG: 47334500 -57.7533 42.5153 53.8948 43.259 3.80942 15.5006 52.0685 16.7472 -36.3837 TIMING: 47334500 CPU: 80174, 0.00921494/step Wall: 80174, 0.00921494/step, 6.82289 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47334500 1917.0000 10375.9784 6913.7478 104.6814 -81446.8007 580.1703 0.0000 0.0000 24475.5835 -37079.6392 311.0389 -61555.2228 -36906.8435 310.7898 -105.2667 -99.9297 349596.7596 -30.1573 -30.1092 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 -233.155 -236.028 228.286 -236.028 -123.781 -72.6906 228.286 -72.6906 93.259 GPRESSURE: 47335000 -311.097 -392.794 207.87 -224.303 28.6317 -46.435 234.44 -112.632 -16.8121 PRESSAVG: 47335000 -4.14315 -4.15459 7.30803 -4.15459 -33.3582 -1.40942 7.30803 -1.40942 29.8279 GPRESSAVG: 47335000 -4.50843 -3.23375 5.95739 -6.20636 -33.8916 -1.83688 10.2768 -2.59172 30.8317 TIMING: 47335000 CPU: 80178.7, 0.00924594/step Wall: 80178.7, 0.00924594/step, 6.84457 hours remaining, 3932.718750 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: 47335000 1867.3602 10477.6352 6951.8170 98.2082 -81677.6688 749.3792 0.0000 0.0000 24322.0453 -37211.2237 309.0877 -61533.2690 -37039.8580 309.8118 -87.8924 -99.7591 349717.5026 -2.5578 -2.5228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47335000 LDB: ============= START OF LOAD BALANCING ============== 80183.9 LDB: ============== END OF LOAD BALANCING =============== 80183.9 LDB: =============== DONE WITH MIGRATION ================ 80183.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80184.3 LDB: Largest compute 3083 load 0.045835 is 13.9% of average load 0.328571 LDB: Average compute 0.011196 is 3.4% of average load 0.328571 LDB: TIME 80184.3 LOAD: AVG 0.328571 MAX 0.353302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80184.3 LOAD: AVG 0.328571 MAX 0.353302 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80184.3 LOAD: AVG 0.328571 MAX 0.346355 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80184.3 LDB: =============== DONE WITH MIGRATION ================ 80184.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47335500 -140.394 194.758 76.3262 194.758 -186.097 -201.326 76.3262 -201.326 -91.1031 GPRESSURE: 47335500 -100.107 82.3759 150.902 253.539 -205.299 -282.579 -79.7989 -91.6987 -34.9432 PRESSAVG: 47335500 -3.38939 19.6642 62.4146 19.6642 1.3014 -36.103 62.4146 -36.103 -0.269454 GPRESSAVG: 47335500 -3.82121 18.8744 63.2537 18.2344 0.00916624 -36.611 62.6662 -35.4743 -0.979557 TIMING: 47335500 CPU: 80183.3, 0.00926211/step Wall: 80183.3, 0.00926211/step, 6.85525 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47335500 1902.3790 10374.1661 6904.8806 87.1799 -81498.7140 698.1218 0.0000 0.0000 24511.4211 -37020.5654 311.4943 -61531.9865 -36838.2944 309.8462 -139.1981 -113.4497 351982.5132 -0.7858 -1.5972 PRESSURE: 47336000 47.5155 70.9521 209.257 70.9521 -166.053 25.386 209.257 25.386 255.364 GPRESSURE: 47336000 9.03905 25.4831 36.9044 -65.4903 -193.53 -77.7706 278.217 5.935 378.728 PRESSAVG: 47336000 39.0868 74.7719 -2.34639 74.7719 -57.0665 23.2741 -2.34639 23.2741 17.1087 GPRESSAVG: 47336000 41.0831 75.9659 -3.57377 75.0997 -56.6532 23.5711 -2.89335 24.5598 16.1126 TIMING: 47336000 CPU: 80187.9, 0.00923654/step Wall: 80187.9, 0.00923654/step, 6.83504 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47336000 1898.8029 10396.3931 6931.4423 88.3960 -81519.8875 576.2362 0.0000 0.0000 24579.5418 -37049.0752 312.3600 -61628.6170 -36866.9823 310.3971 45.6089 64.7456 351736.9714 -0.2903 0.1808 PRESSURE: 47336500 -195.414 -37.835 -133.855 -37.835 -544.737 -159.732 -133.855 -159.732 -46.2243 GPRESSURE: 47336500 -279.197 -39.8108 -156.207 98.3493 -424.286 -288.175 -200.978 -88.5379 5.36141 PRESSAVG: 47336500 14.7019 53.6157 15.2148 53.6157 -16.0845 28.174 15.2148 28.174 28.1075 GPRESSAVG: 47336500 14.7974 54.8405 17.8977 53.1194 -16.995 27.7572 14.9857 27.8407 30.1157 TIMING: 47336500 CPU: 80192.5, 0.00924549/step Wall: 80192.5, 0.00924549/step, 6.84038 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47336500 1896.3561 10451.9707 6958.7412 96.2591 -81333.1663 649.6135 0.0000 0.0000 24370.7743 -36909.4512 309.7070 -61280.2255 -36732.7450 310.9647 -262.1250 -232.7070 352657.1940 8.9083 9.3060 LDB: ============= START OF LOAD BALANCING ============== 80198.7 LDB: ============== END OF LOAD BALANCING =============== 80198.7 LDB: =============== DONE WITH MIGRATION ================ 80198.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80199.1 LDB: Largest compute 3083 load 0.049358 is 15.1% of average load 0.327618 LDB: Average compute 0.011186 is 3.4% of average load 0.327618 LDB: TIME 80199.1 LOAD: AVG 0.327618 MAX 0.360868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80199.1 LOAD: AVG 0.327618 MAX 0.360868 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80199.1 LOAD: AVG 0.327618 MAX 0.345383 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80199.1 LDB: =============== DONE WITH MIGRATION ================ 80199.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47337000 -204.325 53.1234 13.3783 53.1234 68.0268 -252.865 13.3783 -252.865 -22.0442 GPRESSURE: 47337000 -126.635 -21.3101 44.084 33.5888 78.9496 -163.508 -39.0216 -140.3 12.787 PRESSAVG: 47337000 32.3286 15.7046 35.114 15.7046 0.369183 -18.0237 35.1141 -18.0237 -25.1639 GPRESSAVG: 47337000 31.3663 12.4423 34.4599 16.299 0.0316786 -18.0877 35.6713 -19.2089 -24.1032 TIMING: 47337000 CPU: 80197.2, 0.00928253/step Wall: 80197.2, 0.00928254/step, 6.8665 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47337000 1922.4505 10522.2985 6943.0698 81.7062 -81613.1837 604.1610 0.0000 0.0000 24551.7260 -36987.7716 312.0065 -61539.4976 -36808.4857 310.3403 -52.7809 -11.6327 351156.5145 2.5113 2.4316 PRESSURE: 47337500 529.638 -7.20897 -264.317 -7.20897 236.126 -43.2318 -264.317 -43.2318 96.9488 GPRESSURE: 47337500 329.302 -171.239 -357.461 42.8627 371.41 -162.214 -103.19 -88.1418 186.354 PRESSAVG: 47337500 31.7435 31.2999 -4.56686 31.2999 -27.2997 35.5931 -4.56686 35.5931 12.7408 GPRESSAVG: 47337500 31.1584 32.9423 -4.94913 29.7415 -26.6064 34.5003 -5.85435 38.0262 12.8527 TIMING: 47337500 CPU: 80201.8, 0.00917769/step Wall: 80201.8, 0.00917769/step, 6.78767 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47337500 1908.3841 10475.4347 6887.3920 89.9010 -81822.1259 859.6405 0.0000 0.0000 24418.4494 -37182.9242 310.3128 -61601.3736 -37003.8437 310.3123 287.5709 295.6888 352474.0906 5.7282 5.8016 PRESSURE: 47338000 -262.17 -41.5787 -60.7314 -41.5787 -163.112 -241.668 -60.7314 -241.668 -558.286 GPRESSURE: 47338000 -393.026 33.3153 130.328 -271.739 -43.6557 -359.855 -7.93868 -388.291 -514.338 PRESSAVG: 47338000 -11.9355 13.4046 -40.3393 13.4046 18.6826 3.90402 -40.3393 3.90402 12.7923 GPRESSAVG: 47338000 -12.3749 11.613 -40.9613 14.5697 15.7098 4.6384 -41.8058 1.70684 12.7528 TIMING: 47338000 CPU: 80206.4, 0.00923168/step Wall: 80206.4, 0.00923168/step, 6.82631 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47338000 1914.3622 10400.7325 6976.8748 99.4838 -81496.0839 659.6032 0.0000 0.0000 24422.0886 -37022.9388 310.3591 -61445.0275 -36844.8848 309.7429 -327.8560 -317.0066 351325.0059 6.5131 5.3626 PRESSURE: 47338500 -472.788 -46.1774 -264.289 -46.1774 -314.445 92.8342 -264.289 92.8342 290.935 GPRESSURE: 47338500 -335.72 -74.6316 -269.982 58.5924 -306.057 29.8163 -326.923 80.2822 140.474 PRESSAVG: 47338500 3.14635 29.9962 -57.8137 29.9962 15.8823 12.2623 -57.8137 12.2623 -38.6132 GPRESSAVG: 47338500 2.49127 30.6607 -56.5699 31.4933 15.771 10.7225 -59.3759 11.0859 -39.8499 TIMING: 47338500 CPU: 80211, 0.00922398/step Wall: 80211, 0.00922398/step, 6.81934 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47338500 1916.8985 10483.8343 6913.3824 89.7866 -81351.8907 538.5267 0.0000 0.0000 24386.9670 -37022.4951 309.9127 -61409.4621 -36847.2879 310.3152 -165.4328 -167.1011 351480.3537 -6.5282 -7.1959 LDB: ============= START OF LOAD BALANCING ============== 80213.4 LDB: ============== END OF LOAD BALANCING =============== 80213.4 LDB: =============== DONE WITH MIGRATION ================ 80213.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80213.8 LDB: Largest compute 3084 load 0.047061 is 14.3% of average load 0.328179 LDB: Average compute 0.011178 is 3.4% of average load 0.328179 LDB: TIME 80213.8 LOAD: AVG 0.328179 MAX 0.352772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80213.8 LOAD: AVG 0.328179 MAX 0.352772 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80213.8 LOAD: AVG 0.328179 MAX 0.345549 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80213.8 LDB: =============== DONE WITH MIGRATION ================ 80213.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47339000 -164.273 -52.1842 -286.215 -52.1842 -81.0813 152.395 -286.215 152.395 -21.6206 GPRESSURE: 47339000 -107.721 -102.251 -251.068 -39.6173 -161.241 65.8385 -140.021 296.366 -47.8286 PRESSAVG: 47339000 6.17009 4.59486 -21.4048 4.59486 44.7569 31.3033 -21.4048 31.3033 8.13696 GPRESSAVG: 47339000 6.44446 5.86327 -23.8635 5.21694 44.2023 32.0036 -20.7559 32.318 8.01115 TIMING: 47339000 CPU: 80215.6, 0.00924821/step Wall: 80215.6, 0.00924821/step, 6.83597 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47339000 1906.0222 10353.9468 6928.4601 84.2729 -81296.2583 502.9451 0.0000 0.0000 24433.7459 -37086.8654 310.5072 -61520.6112 -36904.2061 310.6428 -88.9916 -105.5968 350324.8300 19.6880 19.5527 PRESSURE: 47339500 475.691 204.915 -7.72426 204.915 -390.879 -5.50733 -7.72426 -5.50733 606.588 GPRESSURE: 47339500 452.497 166.777 37.766 174.519 -312.954 -3.05265 -157.418 -39.5675 684.652 PRESSAVG: 47339500 -22.6436 -4.61677 11.5486 -4.61677 -50.7331 88.2156 11.5486 88.2156 22.859 GPRESSAVG: 47339500 -23.3257 -5.74643 14.3634 -4.79402 -53.2474 89.6942 11.4095 88.138 24.1392 TIMING: 47339500 CPU: 80220.2, 0.00923383/step Wall: 80220.2, 0.00923383/step, 6.82406 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47339500 1844.7120 10412.6996 6890.4857 80.3585 -81592.2373 709.4617 0.0000 0.0000 24373.2781 -37281.2416 309.7388 -61654.5197 -37094.9661 310.0099 230.4664 274.7318 350032.0921 -16.8392 -17.4780 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 -229.541 -7.02689 -266.209 -7.02689 -32.0034 292.348 -266.209 292.348 69.0767 GPRESSURE: 47340000 -105.364 35.287 -276.525 40.3576 -88.6159 237.867 -278.462 45.8404 82.6703 PRESSAVG: 47340000 62.895 -4.06132 -35.848 -4.06132 -28.6464 51.6536 -35.848 51.6536 -11.0114 GPRESSAVG: 47340000 62.7847 -2.97525 -38.7662 -4.83297 -28.3776 50.6936 -33.9589 51.8527 -10.2663 TIMING: 47340000 CPU: 80224.9, 0.00926599/step Wall: 80224.9, 0.00926599/step, 6.84654 hours remaining, 3932.718750 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: 47340000 1857.6683 10344.3109 6872.8984 97.6941 -81577.9986 718.2137 0.0000 0.0000 24716.6065 -36970.6068 314.1019 -61687.2133 -36769.3992 310.1262 -64.1560 -37.1033 349831.0254 7.7457 8.0469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47340000 LDB: ============= START OF LOAD BALANCING ============== 80228.2 LDB: ============== END OF LOAD BALANCING =============== 80228.2 LDB: =============== DONE WITH MIGRATION ================ 80228.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80228.6 LDB: Largest compute 3084 load 0.046243 is 14.0% of average load 0.329199 LDB: Average compute 0.011212 is 3.4% of average load 0.329199 LDB: TIME 80228.6 LOAD: AVG 0.329199 MAX 0.34904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80228.6 LOAD: AVG 0.329199 MAX 0.34904 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80228.6 LOAD: AVG 0.329199 MAX 0.347073 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80228.6 LDB: =============== DONE WITH MIGRATION ================ 80228.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47340500 510.985 131.126 20.7696 131.126 261.17 61.6173 20.7696 61.6173 571.41 GPRESSURE: 47340500 556.434 42.7061 275.851 110.226 313.217 4.97757 0.272151 377.13 576.047 PRESSAVG: 47340500 5.4792 74.5767 -3.18914 74.5767 -31.0301 10.9164 -3.18914 10.9164 -3.19271 GPRESSAVG: 47340500 6.04445 74.7594 -0.414654 75.6116 -29.7484 9.29266 -4.66455 11.0571 -3.0025 TIMING: 47340500 CPU: 80229.5, 0.00930908/step Wall: 80229.5, 0.00930908/step, 6.87708 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47340500 1872.2780 10466.9020 6893.3977 95.3944 -81447.4023 640.0923 0.0000 0.0000 24340.1503 -37139.1875 309.3178 -61479.3379 -36965.5003 310.1942 447.8551 481.8994 351254.6356 -9.5812 -8.9021 PRESSURE: 47341000 48.7196 -286.159 19.1066 -286.159 26.1805 -62.7222 19.1066 -62.7222 220.077 GPRESSURE: 47341000 -46.467 -218.875 21.9673 -160.19 85.7998 -128.232 71.5429 -57.6464 316.56 PRESSAVG: 47341000 -4.51021 -19.4485 -19.0649 -19.4485 -3.45739 3.30186 -19.0649 3.30186 -0.599068 GPRESSAVG: 47341000 -5.8669 -19.9431 -19.7135 -19.2655 -1.51885 4.13366 -18.4188 3.22148 -0.269946 TIMING: 47341000 CPU: 80234.2, 0.00937093/step Wall: 80234.2, 0.00937093/step, 6.92147 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47341000 1914.5286 10524.6519 6894.6142 94.3613 -81388.6945 710.8918 0.0000 0.0000 24369.9186 -36879.7280 309.6961 -61249.6466 -36699.6361 309.6400 98.3257 118.6310 351433.3789 -2.8556 -2.5519 PRESSURE: 47341500 121.13 85.7156 -223.435 85.7156 101.718 88.3872 -223.435 88.3872 42.4201 GPRESSURE: 47341500 100.445 63.4781 -200.357 7.70988 84.1843 24.0487 -359.922 226.808 152.92 PRESSAVG: 47341500 34.0086 31.2724 29.1031 31.2724 28.5639 36.2682 29.1031 36.2682 28.2443 GPRESSAVG: 47341500 34.7644 31.7483 28.5625 32.3904 26.9064 36.39 28.2475 36.0151 28.6074 TIMING: 47341500 CPU: 80238.8, 0.00925058/step Wall: 80238.8, 0.00925058/step, 6.8313 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47341500 1883.7020 10592.7982 6938.9172 89.5317 -80972.3895 301.1226 0.0000 0.0000 24406.1668 -36760.1511 310.1567 -61166.3179 -36581.5955 311.3057 88.4228 112.5163 350178.7761 30.2723 30.0927 LDB: ============= START OF LOAD BALANCING ============== 80243.1 LDB: ============== END OF LOAD BALANCING =============== 80243.1 LDB: =============== DONE WITH MIGRATION ================ 80243.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80243.5 LDB: Largest compute 3084 load 0.047366 is 14.4% of average load 0.328894 LDB: Average compute 0.011196 is 3.4% of average load 0.328894 LDB: TIME 80243.5 LOAD: AVG 0.328894 MAX 0.362422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80243.5 LOAD: AVG 0.328894 MAX 0.362422 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80243.5 LOAD: AVG 0.328894 MAX 0.345353 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80243.5 LDB: =============== DONE WITH MIGRATION ================ 80243.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47342000 -640.124 351.12 -340.835 351.12 -576.698 245.934 -340.835 245.934 -625.245 GPRESSURE: 47342000 -630.941 205.678 -170.865 334.494 -370.832 188.876 -159.274 7.46307 -736.392 PRESSAVG: 47342000 -84.4578 55.3494 9.18255 55.3494 37.2124 2.67745 9.18255 2.67745 19.7242 GPRESSAVG: 47342000 -85.1569 56.3075 9.02083 52.3518 36.766 3.66154 10.6358 3.62383 19.8382 TIMING: 47342000 CPU: 80243.5, 0.00928838/step Wall: 80243.5, 0.00928838/step, 6.85792 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47342000 1970.1031 10442.4154 6816.8441 93.4650 -81282.9658 442.1442 0.0000 0.0000 24528.2739 -36989.7201 311.7085 -61517.9940 -36806.4865 311.8758 -614.0223 -579.3880 351077.7363 -9.1737 -9.5176 PRESSURE: 47342500 -628.107 107.617 237.009 107.617 -233.717 80.5658 237.009 80.5658 327.843 GPRESSURE: 47342500 -654.863 46.7535 98.8371 -28.7911 -156.172 157.813 44.4393 -14.9424 323.379 PRESSAVG: 47342500 -16.2596 65.2084 -49.4336 65.2084 68.6547 14.3901 -49.4336 14.3901 -12.9466 GPRESSAVG: 47342500 -16.716 63.9061 -48.4363 65.8069 69.2108 13.5885 -51.7897 14.3186 -13.5713 TIMING: 47342500 CPU: 80248.1, 0.00923217/step Wall: 80248.1, 0.00923217/step, 6.81514 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47342500 1936.5431 10471.2913 6900.2115 85.2526 -81449.2253 859.7453 0.0000 0.0000 24364.5932 -36831.5883 309.6284 -61196.1815 -36656.6191 310.7769 -177.9936 -162.5519 350914.8588 13.1495 12.9745 PRESSURE: 47343000 -664.188 102.057 -91.3002 102.057 -333.666 256.995 -91.3002 256.995 150.399 GPRESSURE: 47343000 -600.569 77.2538 -78.6266 128.612 -364.534 149.283 -174.963 135.625 154.758 PRESSAVG: 47343000 -48.3756 67.0907 30.8378 67.0907 44.0424 7.06143 30.8378 7.06143 -25.954 GPRESSAVG: 47343000 -49.0685 69.1689 31.4339 66.6185 41.9367 8.48662 31.657 6.95777 -25.4582 TIMING: 47343000 CPU: 80252.7, 0.00923008/step Wall: 80252.7, 0.00923008/step, 6.81231 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47343000 1885.5493 10388.2892 6896.2741 92.5809 -81440.7053 774.5169 0.0000 0.0000 24430.2985 -36973.1964 310.4634 -61403.4949 -36802.4545 310.0559 -282.4848 -270.1151 351261.6865 -10.0957 -10.8633 LDB: ============= START OF LOAD BALANCING ============== 80257.9 LDB: ============== END OF LOAD BALANCING =============== 80257.9 LDB: =============== DONE WITH MIGRATION ================ 80257.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80258.3 LDB: Largest compute 3084 load 0.042952 is 13.0% of average load 0.329453 LDB: Average compute 0.011209 is 3.4% of average load 0.329453 LDB: TIME 80258.3 LOAD: AVG 0.329453 MAX 0.350997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80258.3 LOAD: AVG 0.329453 MAX 0.350997 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80258.3 LOAD: AVG 0.329453 MAX 0.347339 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80258.3 LDB: =============== DONE WITH MIGRATION ================ 80258.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47343500 -167.671 -111.021 171.617 -111.021 -66.6334 370.926 171.617 370.926 230.358 GPRESSURE: 47343500 -147.523 25.532 315.116 -91.2958 8.74598 210.978 33.7483 239.686 173.878 PRESSAVG: 47343500 -57.1665 73.4582 28.4862 73.4582 10.4775 -66.0404 28.4862 -66.0404 11.6494 GPRESSAVG: 47343500 -57.4298 73.6958 29.7515 74.4649 11.7085 -67.1761 28.2117 -66.5315 10.5937 TIMING: 47343500 CPU: 80257.3, 0.0092941/step Wall: 80257.3, 0.0092941/step, 6.85827 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47343500 1863.1277 10378.8603 6872.7434 86.9371 -81343.7265 693.9594 0.0000 0.0000 24355.1346 -37092.9639 309.5082 -61448.0985 -36923.6941 310.2220 -1.3153 11.7005 350937.5274 -11.6798 -11.7092 PRESSURE: 47344000 -328.923 139.061 304.164 139.061 -134.224 103.365 304.164 103.365 -113.097 GPRESSURE: 47344000 -340.191 51.3845 461.704 294.605 -57.058 121.718 263.244 155.496 -88.8587 PRESSAVG: 47344000 -46.2292 64.9825 -18.3595 64.9825 -10.6745 -27.55 -18.3595 -27.55 29.7257 GPRESSAVG: 47344000 -44.7442 64.6876 -19.4434 65.5316 -11.5169 -28.747 -18.2593 -26.3111 26.874 TIMING: 47344000 CPU: 80262, 0.00933103/step Wall: 80262, 0.00933103/step, 6.88423 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47344000 1895.0518 10395.7003 6870.1728 97.5337 -81411.6961 553.5033 0.0000 0.0000 24509.5241 -37090.2100 311.4702 -61599.7341 -36905.6717 310.3963 -192.0813 -162.0360 349230.7766 -9.0593 -9.7957 PRESSURE: 47344500 148.702 72.4085 58.2379 72.4085 -479.159 40.3964 58.2379 40.3964 -386.801 GPRESSURE: 47344500 121.21 18.8761 147.224 185.524 -496.206 238.502 17.4159 165.637 -225.008 PRESSAVG: 47344500 -34.3588 -11.7 24.5735 -11.7 -8.215 11.4927 24.5735 11.4927 -22.2367 GPRESSAVG: 47344500 -33.1881 -10.6514 25.8219 -9.10694 -9.4206 12.9608 23.1485 12.3976 -23.1971 TIMING: 47344500 CPU: 80266.7, 0.00930945/step Wall: 80266.7, 0.00930945/step, 6.86701 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47344500 1917.3034 10475.9301 6831.5896 92.7516 -81705.8703 773.4724 0.0000 0.0000 24689.4267 -36925.3965 313.7564 -61614.8232 -36756.1666 310.3182 -239.0859 -200.0014 350828.9751 -21.6035 -21.9353 LDB: ============= START OF LOAD BALANCING ============== 80272.9 LDB: ============== END OF LOAD BALANCING =============== 80272.9 LDB: =============== DONE WITH MIGRATION ================ 80272.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80273.3 LDB: Largest compute 1084 load 0.046618 is 14.2% of average load 0.328942 LDB: Average compute 0.011182 is 3.4% of average load 0.328942 LDB: TIME 80273.3 LOAD: AVG 0.328942 MAX 0.362494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80273.3 LOAD: AVG 0.328942 MAX 0.362494 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80273.3 LOAD: AVG 0.328942 MAX 0.346437 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80273.3 LDB: =============== DONE WITH MIGRATION ================ 80273.3 Info: useSync: 1 useProxySync: 0 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 -357.688 -69.0482 66.7162 -69.0482 543.771 468.353 66.7162 468.353 292.922 GPRESSURE: 47345000 -227.497 -133.68 73.2294 -32.9077 648.038 331.273 51.0722 422.316 85.9739 PRESSAVG: 47345000 2.20446 8.92967 -48.3301 8.92967 -30.6353 -20.306 -48.3301 -20.306 18.5346 GPRESSAVG: 47345000 3.02665 9.20832 -48.5189 11.1412 -31.1357 -19.8481 -46.0911 -20.8404 18.6701 TIMING: 47345000 CPU: 80271.4, 0.00943849/step Wall: 80271.4, 0.00943849/step, 6.96089 hours remaining, 3932.718750 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: 47345000 1896.5920 10344.7419 6883.0915 93.4105 -81621.4177 884.6168 0.0000 0.0000 24435.2571 -37083.7078 310.5264 -61518.9649 -36899.8803 310.4970 159.6683 168.8383 350594.0839 -3.2987 -3.1463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47345000 PRESSURE: 47345500 506.768 167.368 52.5508 167.368 194.653 14.8729 52.5508 14.8729 -104.422 GPRESSURE: 47345500 379.993 112.571 106.325 250.65 290.694 104.749 -80.3892 -325.649 -80.0874 PRESSAVG: 47345500 43.0554 36.6412 -18.5571 36.6412 21.5245 62.6263 -18.5571 62.6263 24.3236 GPRESSAVG: 47345500 42.9724 34.801 -17.7486 34.6456 21.2868 62.4392 -18.1932 62.43 25.6085 TIMING: 47345500 CPU: 80276, 0.00922752/step Wall: 80276, 0.00922752/step, 6.80402 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47345500 1885.5603 10352.8239 6832.5187 88.7239 -81424.9799 731.3576 0.0000 0.0000 24525.2512 -37008.7442 311.6701 -61533.9954 -36832.5925 309.8416 198.9998 196.8664 350103.0338 29.6345 29.9559 PRESSURE: 47346000 693.407 415.812 -4.20301 415.812 -264.908 80.8731 -4.20301 80.8731 379.697 GPRESSURE: 47346000 580.984 266.078 -1.09949 330.099 -333.823 110.257 208.071 65.371 614.974 PRESSAVG: 47346000 35.3397 45.5376 -76.4958 45.5376 -41.999 31.3918 -76.4958 31.3918 -31.8857 GPRESSAVG: 47346000 34.3285 49.0221 -76.6305 45.6378 -39.7663 31.4792 -74.6047 30.0331 -31.7986 TIMING: 47346000 CPU: 80280.6, 0.00926627/step Wall: 80280.6, 0.00926627/step, 6.8313 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47346000 1838.1188 10429.9274 6918.5448 96.6864 -81610.0484 872.8555 0.0000 0.0000 24345.4044 -37108.5111 309.3846 -61453.9154 -36934.5497 310.0304 269.3988 287.3784 351572.3148 -12.8484 -12.4122 PRESSURE: 47346500 822.881 287.486 -283.186 287.486 321.906 -130.722 -283.186 -130.722 135.68 GPRESSURE: 47346500 759.937 157.95 -369.151 149.992 310.657 -16.827 -316.828 -19.8691 231.66 PRESSAVG: 47346500 41.8771 39.9168 -47.9186 39.9168 -66.9619 68.1769 -47.9186 68.1769 -7.31274 GPRESSAVG: 47346500 41.6663 38.7996 -48.5172 40.0533 -66.3918 67.3882 -48.1315 70.3862 -4.61723 TIMING: 47346500 CPU: 80285.3, 0.00934398/step Wall: 80285.3, 0.00934398/step, 6.88729 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47346500 1874.8268 10538.3943 6920.6021 90.8871 -81424.1283 811.8649 0.0000 0.0000 24373.1445 -36814.4085 309.7371 -61187.5531 -36633.6820 310.7839 426.8221 434.0846 351368.4395 -10.7992 -9.7809 LDB: ============= START OF LOAD BALANCING ============== 80287.8 LDB: ============== END OF LOAD BALANCING =============== 80287.8 LDB: =============== DONE WITH MIGRATION ================ 80287.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80288.1 LDB: Largest compute 454 load 0.043919 is 13.4% of average load 0.328219 LDB: Average compute 0.011174 is 3.4% of average load 0.328219 LDB: TIME 80288.1 LOAD: AVG 0.328219 MAX 0.355018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80288.1 LOAD: AVG 0.328219 MAX 0.355018 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80288.1 LOAD: AVG 0.328219 MAX 0.345573 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80288.1 LDB: =============== DONE WITH MIGRATION ================ 80288.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47347000 -383.622 -98.8695 187.458 -98.8695 -178.099 -126.528 187.458 -126.528 -186.963 GPRESSURE: 47347000 -420.193 -146.891 270.669 125.897 -158.293 -7.30377 -108.77 -134.851 -188.883 PRESSAVG: 47347000 19.0478 63.1625 -25.2635 63.1625 -66.0788 4.98059 -25.2635 4.98059 -12.5253 GPRESSAVG: 47347000 18.8705 60.3752 -24.9438 65.1504 -66.3488 3.91666 -22.7344 4.61146 -11.9034 TIMING: 47347000 CPU: 80289.9, 0.00927731/step Wall: 80289.9, 0.00927731/step, 6.83686 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47347000 1898.9590 10481.7790 6846.4370 82.4822 -81101.7606 575.1728 0.0000 0.0000 24301.7070 -36915.2236 308.8293 -61216.9306 -36738.7305 311.1055 -249.5613 -255.7897 351374.9261 -19.8521 -19.7939 PRESSURE: 47347500 -893.092 409.773 -182.224 409.773 68.0946 452.328 -182.224 452.328 -277.917 GPRESSURE: 47347500 -698.426 299.231 -157.953 333.081 106.22 309.598 -36.7492 376.042 -435.487 PRESSAVG: 47347500 81.4452 -1.69424 14.4547 -1.69424 -76.5033 -12.0397 14.4547 -12.0397 -14.3606 GPRESSAVG: 47347500 80.8985 -2.49635 15.0068 -1.16265 -77.4166 -11.026 15.0554 -11.9776 -15.1122 TIMING: 47347500 CPU: 80294.6, 0.00936075/step Wall: 80294.6, 0.00936075/step, 6.89705 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47347500 1957.6649 10572.9124 6888.6590 89.4421 -81383.2147 539.5576 0.0000 0.0000 24336.8647 -36998.1140 309.2760 -61334.9786 -36831.5075 310.6189 -367.6384 -342.5643 349186.4285 -3.1396 -3.8768 PRESSURE: 47348000 78.5143 -263.273 -23.307 -263.273 195.876 78.1099 -23.307 78.1099 1043.91 GPRESSURE: 47348000 159.964 -125.225 -104.569 -268.276 408.294 232.257 -99.0823 219.325 858.167 PRESSAVG: 47348000 -0.906649 -81.5699 -34.9397 -81.5699 49.1061 -14.2444 -34.9397 -14.2444 -10.5215 GPRESSAVG: 47348000 -2.63843 -79.1307 -34.9225 -82.0376 49.9801 -14.1001 -36.6084 -16.3818 -8.80774 TIMING: 47348000 CPU: 80299.3, 0.0092892/step Wall: 80299.3, 0.0092892/step, 6.84305 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47348000 1905.9350 10477.2337 6915.1044 84.2271 -81668.0036 785.1983 0.0000 0.0000 24325.1420 -37175.1631 309.1271 -61500.3051 -37005.4869 310.4627 439.4348 475.4750 348161.6201 12.5593 12.8446 LDB: ============= START OF LOAD BALANCING ============== 80302.6 LDB: ============== END OF LOAD BALANCING =============== 80302.6 LDB: =============== DONE WITH MIGRATION ================ 80302.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80303 LDB: Largest compute 3084 load 0.042608 is 12.9% of average load 0.329136 LDB: Average compute 0.011221 is 3.4% of average load 0.329136 LDB: TIME 80303 LOAD: AVG 0.329136 MAX 0.350007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80303 LOAD: AVG 0.329136 MAX 0.350007 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80303 LOAD: AVG 0.329136 MAX 0.346507 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80303 LDB: =============== DONE WITH MIGRATION ================ 80303 Info: useSync: 1 useProxySync: 0 PRESSURE: 47348500 42.1355 -185.877 -268.591 -185.877 -649.883 276.711 -268.591 276.711 103.794 GPRESSURE: 47348500 101.073 -105.662 -250.291 -36.4089 -661.529 346.335 -257.644 323.1 41.0811 PRESSAVG: 47348500 98.2451 -30.4602 7.10042 -30.4602 -0.818171 50.0296 7.10042 50.0296 -11.7058 GPRESSAVG: 47348500 95.7574 -31.1225 6.017 -29.9022 -1.55725 49.4348 9.38574 49.9658 -11.2688 TIMING: 47348500 CPU: 80303.9, 0.00924282/step Wall: 80303.9, 0.00924282/step, 6.80759 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47348500 1903.2224 10314.2961 6907.5163 78.4076 -81265.9638 520.6475 0.0000 0.0000 24304.3573 -37237.5166 308.8629 -61541.8738 -37056.2893 309.6385 -167.9846 -173.1252 350958.6536 28.5737 27.6438 PRESSURE: 47349000 35.9876 171.271 15.6886 171.271 89.1618 -246.589 15.6886 -246.589 -188.147 GPRESSURE: 47349000 92.63 217.486 -90.3264 28.4859 -88.293 -287.271 -146.026 -175.221 5.10168 PRESSAVG: 47349000 52.5582 -16.3023 7.68288 -16.3023 -52.4783 -6.98213 7.68288 -6.98213 -9.68356 GPRESSAVG: 47349000 52.4316 -14.8779 8.3957 -18.5854 -54.1154 -5.67824 8.64926 -7.36528 -11.3752 TIMING: 47349000 CPU: 80308.5, 0.00921456/step Wall: 80308.5, 0.00921456/step, 6.7855 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47349000 1895.1017 10192.0619 6842.4716 99.9308 -81352.0666 437.2283 0.0000 0.0000 24565.7983 -37319.4739 312.1854 -61885.2721 -37144.8664 309.3570 -20.9992 3.1462 350730.2106 -3.2012 -4.3530 PRESSURE: 47349500 -117.539 -100.33 -258.113 -100.33 -621.612 -246.355 -258.113 -246.355 -101.224 GPRESSURE: 47349500 -149.347 -255.969 -320.143 -240.119 -463.267 -248.451 13.8052 -290.92 -113.959 PRESSAVG: 47349500 106.773 36.116 -0.277306 36.116 -82.9753 8.99114 -0.277306 8.99114 -6.53909 GPRESSAVG: 47349500 105.45 37.4478 -1.60479 35.2274 -83.1756 9.83944 -1.51121 8.84529 -6.31579 TIMING: 47349500 CPU: 80313.1, 0.00926315/step Wall: 80313.1, 0.00926315/step, 6.81999 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47349500 1957.4282 10365.4564 6878.2859 86.8916 -81499.4289 504.6112 0.0000 0.0000 24465.8116 -37240.9439 310.9147 -61706.7555 -37062.3409 309.2509 -280.1248 -242.1914 350606.0412 5.7529 5.3196 LDB: ============= START OF LOAD BALANCING ============== 80317.4 LDB: ============== END OF LOAD BALANCING =============== 80317.4 LDB: =============== DONE WITH MIGRATION ================ 80317.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80317.8 LDB: Largest compute 3083 load 0.045150 is 13.7% of average load 0.328481 LDB: Average compute 0.011203 is 3.4% of average load 0.328481 LDB: TIME 80317.8 LOAD: AVG 0.328481 MAX 0.351741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80317.8 LOAD: AVG 0.328481 MAX 0.351741 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80317.8 LOAD: AVG 0.328481 MAX 0.34623 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80317.8 LDB: =============== DONE WITH MIGRATION ================ 80317.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47350000 -240.785 197.428 215.19 197.428 361.154 -345.127 215.19 -345.127 -429.223 GPRESSURE: 47350000 -183.642 355.722 161.837 247.403 243.113 -258.55 251.279 -280.246 -336.853 PRESSAVG: 47350000 52.8996 11.8732 -2.45457 11.8732 -65.4313 -24.2782 -2.45457 -24.2782 -5.21007 GPRESSAVG: 47350000 52.0496 12.4246 -1.77746 12.2616 -66.6195 -23.4583 -1.62822 -24.8001 -4.486 TIMING: 47350000 CPU: 80317.8, 0.0093224/step Wall: 80317.8, 0.0093224/step, 6.86232 hours remaining, 3932.718750 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: 47350000 1914.3019 10516.2745 6857.5798 86.2961 -81471.4486 566.7863 0.0000 0.0000 24191.2812 -37338.9288 307.4259 -61530.2100 -37166.7157 309.0980 -102.9515 -92.4605 350865.9503 -5.9139 -6.3520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47350000 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: 47350500 -348.057 125.486 -81.058 125.486 -399.382 -395.83 -81.058 -395.83 215.37 GPRESSURE: 47350500 -278.816 127.141 -129.329 206.944 -283.27 -256.479 -116.084 -399.124 -8.12422 PRESSAVG: 47350500 20.3745 -33.3604 -6.9004 -33.3604 47.8247 87.6958 -6.9004 87.6958 -23.9154 GPRESSAVG: 47350500 20.2511 -32.6489 -5.819 -33.6054 48.8328 88.7574 -6.88677 87.2536 -24.3563 TIMING: 47350500 CPU: 80322.4, 0.00928491/step Wall: 80322.4, 0.00928491/step, 6.83343 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47350500 1897.3812 10490.4329 6876.9018 94.4081 -81483.9762 689.5558 0.0000 0.0000 24175.2946 -37260.0017 307.2228 -61435.2963 -37076.3900 309.6722 -177.3564 -190.0702 352083.4615 14.7612 14.9092 PRESSURE: 47351000 -216.669 -79.3445 80.8283 -79.3445 -348.2 354.516 80.8283 354.516 36.863 GPRESSURE: 47351000 -270.016 188.342 -15.3052 73.641 -273.722 381.199 15.1688 448.029 44.2537 PRESSAVG: 47351000 57.8779 -25.5462 7.47634 -25.5462 -69.0643 26.6527 7.47634 26.6527 -8.48305 GPRESSAVG: 47351000 56.7448 -25.5716 7.74598 -23.2835 -69.9142 25.7002 6.40129 27.5195 -8.72194 TIMING: 47351000 CPU: 80327, 0.00922864/step Wall: 80327, 0.00922864/step, 6.79074 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47351000 1950.1341 10387.5557 6922.8201 83.8540 -81495.3659 583.8530 0.0000 0.0000 24255.7587 -37311.3903 308.2453 -61567.1489 -37138.1603 308.9691 -176.0022 -166.4947 350982.1229 -6.5565 -7.2971 LDB: ============= START OF LOAD BALANCING ============== 80332.3 LDB: ============== END OF LOAD BALANCING =============== 80332.3 LDB: =============== DONE WITH MIGRATION ================ 80332.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80332.7 LDB: Largest compute 3083 load 0.044130 is 13.4% of average load 0.328233 LDB: Average compute 0.011169 is 3.4% of average load 0.328233 LDB: TIME 80332.7 LOAD: AVG 0.328233 MAX 0.355762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80332.7 LOAD: AVG 0.328233 MAX 0.355762 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80332.7 LOAD: AVG 0.328233 MAX 0.345715 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80332.7 LDB: =============== DONE WITH MIGRATION ================ 80332.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47351500 -7.88662 45.5717 188.528 45.5717 -619.807 -127.766 188.528 -127.766 314.11 GPRESSURE: 47351500 -3.07874 125.612 301.614 -59.3746 -461.28 -120.955 147.942 -78.8058 200.585 PRESSAVG: 47351500 128.913 -4.87542 -15.8023 -4.87542 -128.775 -12.6535 -15.8023 -12.6535 -16.4319 GPRESSAVG: 47351500 128.031 -4.47637 -14.8574 -5.74723 -129.575 -11.8351 -13.7694 -15.6235 -15.7351 TIMING: 47351500 CPU: 80331.7, 0.00927872/step Wall: 80331.7, 0.00927872/step, 6.82631 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47351500 1951.2029 10263.8391 6892.4271 94.2430 -81231.8023 516.0918 0.0000 0.0000 24329.1261 -37184.8723 309.1777 -61513.9984 -37006.1644 308.7625 -104.5281 -87.9246 350795.2879 -5.4311 -5.7596 PRESSURE: 47352000 -608.223 -264.404 84.1248 -264.404 -174.891 67.9941 84.1248 67.9941 -282.296 GPRESSURE: 47352000 -481.098 -378.786 202.428 -221.382 -102.213 56.1166 198.257 198.193 -389.004 PRESSAVG: 47352000 41.3324 -28.9002 3.85514 -28.9002 46.0885 -10.3876 3.85514 -10.3876 -8.66676 GPRESSAVG: 47352000 40.3309 -30.775 1.85372 -27.9872 45.531 -8.8821 4.33228 -8.02577 -9.1281 TIMING: 47352000 CPU: 80336.3, 0.00923551/step Wall: 80336.3, 0.00923551/step, 6.79323 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47352000 1916.7135 10431.9954 6878.0959 100.8710 -81499.3638 623.4152 0.0000 0.0000 24549.7072 -36998.5656 311.9809 -61548.2728 -36821.6157 309.4007 -355.1368 -324.1049 349523.9933 26.2514 25.5779 PRESSURE: 47352500 -196.236 -124.641 148.641 -124.641 203.068 208.795 148.641 208.795 -21.1818 GPRESSURE: 47352500 -172.585 -215.364 111.734 -111.498 149.309 85.3087 58.7171 84.9376 78.8623 PRESSAVG: 47352500 32.587 -30.5342 53.3342 -30.5342 3.21393 -17.9787 53.3342 -17.9787 16.2449 GPRESSAVG: 47352500 31.9038 -30.5112 55.4403 -30.8345 3.16012 -23.3397 53.029 -16.4299 15.0282 TIMING: 47352500 CPU: 80340.9, 0.00927313/step Wall: 80340.9, 0.00927313/step, 6.81961 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47352500 1908.7440 10439.7305 6866.4897 79.7270 -81267.6333 589.6995 0.0000 0.0000 24372.5660 -37010.6766 309.7297 -61383.2427 -36834.1332 310.6721 -4.7833 18.5289 350126.0676 17.3486 16.6974 LDB: ============= START OF LOAD BALANCING ============== 80347.1 LDB: ============== END OF LOAD BALANCING =============== 80347.1 LDB: =============== DONE WITH MIGRATION ================ 80347.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80347.5 LDB: Largest compute 454 load 0.046672 is 14.2% of average load 0.328565 LDB: Average compute 0.011182 is 3.4% of average load 0.328565 LDB: TIME 80347.5 LOAD: AVG 0.328565 MAX 0.354056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80347.5 LOAD: AVG 0.328565 MAX 0.354056 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80347.5 LOAD: AVG 0.328565 MAX 0.346274 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80347.5 LDB: =============== DONE WITH MIGRATION ================ 80347.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47353000 -277.061 121.993 105.788 121.993 -492.303 276.195 105.788 276.195 -327.474 GPRESSURE: 47353000 -214.67 82.1785 150.701 276.476 -546.702 324.056 25.101 186.82 -286.128 PRESSAVG: 47353000 0.420417 14.3155 17.9035 14.3155 25.9091 17.9223 17.9035 17.9223 5.77252 GPRESSAVG: 47353000 -1.02135 16.9309 15.8989 14.8931 25.6025 19.4288 20.2536 18.9952 5.06714 TIMING: 47353000 CPU: 80345.6, 0.00929648/step Wall: 80345.6, 0.00929648/step, 6.83549 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47353000 1899.0510 10448.7449 6874.6468 104.7651 -81158.4971 515.0658 0.0000 0.0000 24369.5753 -36946.6483 309.6917 -61316.2235 -36765.3048 310.7649 -365.6125 -349.1667 350760.3769 10.7007 9.8828 PRESSURE: 47353500 167.465 -232.931 53.5096 -232.931 -149.213 -292.38 53.5096 -292.38 -448.97 GPRESSURE: 47353500 279.206 -202.081 129.604 -159.592 -148.752 -212.279 -91.397 -373.298 -471.312 PRESSAVG: 47353500 45.4906 7.18096 19.4483 7.18096 -52.0823 17.082 19.4483 17.082 -12.1691 GPRESSAVG: 47353500 45.8439 7.47687 18.1387 8.82154 -54.1667 13.894 18.4527 17.0284 -12.3797 TIMING: 47353500 CPU: 80350.2, 0.00928175/step Wall: 80350.2, 0.00928175/step, 6.82337 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47353500 1909.4830 10526.0166 6935.4064 95.0744 -81664.0417 898.3445 0.0000 0.0000 24384.7086 -36915.0081 309.8841 -61299.7167 -36739.6542 310.1602 -143.5726 -113.6197 348579.6506 -6.2536 -6.9008 PRESSURE: 47354000 -65.2372 93.0538 -160.689 93.0538 87.9515 116.292 -160.689 116.292 -245.432 GPRESSURE: 47354000 -46.0861 70.898 -12.6332 221.904 70.4684 135.558 -58.9276 319.007 -204.625 PRESSAVG: 47354000 26.3324 8.69713 -27.7662 8.69713 -6.38786 -2.63181 -27.7662 -2.63181 -8.56464 GPRESSAVG: 47354000 27.2443 11.2054 -25.6267 7.16632 -8.84573 -1.85788 -28.8112 -1.043 -8.4189 TIMING: 47354000 CPU: 80354.9, 0.00928046/step Wall: 80354.9, 0.00928046/step, 6.82114 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47354000 1915.0417 10635.0147 6942.2867 95.5243 -81536.4321 645.5381 0.0000 0.0000 24407.5818 -36895.4447 310.1747 -61303.0265 -36721.4931 311.6185 -74.2392 -60.0809 349171.4503 3.7933 3.3266 PRESSURE: 47354500 -644.644 -132.686 171.541 -132.686 -708.844 44.9812 171.541 44.9812 -482.805 GPRESSURE: 47354500 -605.694 -184.328 240.015 -17.6544 -651.987 -87.8508 247.394 93.4536 -487.923 PRESSAVG: 47354500 -54.0901 8.54819 -38.8556 8.54819 -1.512 16.2495 -38.8556 16.2495 23.494 GPRESSAVG: 47354500 -54.3952 7.58646 -41.322 9.08642 -0.404505 16.1532 -39.004 15.0346 22.0445 TIMING: 47354500 CPU: 80359.5, 0.0092395/step Wall: 80359.5, 0.0092395/step, 6.78975 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47354500 1943.2992 10404.8007 6867.3183 91.1805 -81408.3715 578.2466 0.0000 0.0000 24357.1711 -37166.3551 309.5341 -61523.5261 -36978.8395 310.7652 -612.0976 -581.8676 350552.1825 -10.7027 -10.9184 LDB: ============= START OF LOAD BALANCING ============== 80361.9 LDB: ============== END OF LOAD BALANCING =============== 80361.9 LDB: =============== DONE WITH MIGRATION ================ 80361.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80362.3 LDB: Largest compute 454 load 0.042838 is 13.1% of average load 0.328250 LDB: Average compute 0.011189 is 3.4% of average load 0.328250 LDB: TIME 80362.3 LOAD: AVG 0.32825 MAX 0.3526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80362.3 LOAD: AVG 0.32825 MAX 0.3526 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80362.3 LOAD: AVG 0.32825 MAX 0.34561 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80362.3 LDB: =============== DONE WITH MIGRATION ================ 80362.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47355000 204.535 227.353 -327.495 227.353 21.1625 100.001 -327.495 100.001 305.153 GPRESSURE: 47355000 235.532 242.311 -307.083 193.37 143.226 258.389 -315.382 12.3413 221.681 PRESSAVG: 47355000 -27.9803 49.9948 15.0479 49.9948 21.6969 20.4018 15.0479 20.4018 9.49643 GPRESSAVG: 47355000 -29.2906 52.0233 15.5036 50.7429 20.5282 21.33 13.5944 20.8999 9.48105 TIMING: 47355000 CPU: 80364.1, 0.00929066/step Wall: 80364.1, 0.00929066/step, 6.82605 hours remaining, 3932.718750 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: 47355000 1878.6547 10298.4961 6869.0015 98.9363 -81859.6210 963.4903 0.0000 0.0000 24466.5556 -37284.4865 310.9242 -61751.0421 -37102.0821 310.0622 176.9501 200.1463 350969.0144 1.0710 0.2396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47355000 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: 47355500 178.996 304.716 -312.916 304.716 223.535 -488.381 -312.916 -488.381 -368.857 GPRESSURE: 47355500 184.245 81.5428 -190.68 305.829 212.872 -202.669 -255.907 -308.81 -287.949 PRESSAVG: 47355500 -3.86421 49.9018 5.56766 49.9018 22.9253 -49.198 5.56766 -49.198 -9.30216 GPRESSAVG: 47355500 -4.65166 48.3869 5.66996 48.3777 22.9331 -49.9186 7.65629 -48.4027 -9.50169 TIMING: 47355500 CPU: 80368.8, 0.00938086/step Wall: 80368.8, 0.00938086/step, 6.89102 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47355500 1896.6914 10484.1655 6852.6059 81.5957 -81367.1847 611.8297 0.0000 0.0000 24345.9261 -37094.3705 309.3912 -61440.2965 -36919.3407 309.7419 11.2246 36.3891 350416.3377 3.2530 2.9266 PRESSURE: 47356000 19.3293 -33.5552 119.749 -33.5552 -327.572 384.585 119.749 384.585 -11.7458 GPRESSURE: 47356000 111.693 43.9938 209.739 -28.7603 -221.573 488.923 208.036 436.601 -118.51 PRESSAVG: 47356000 2.96304 0.761965 5.90131 0.761965 40.0669 -32.1813 5.90131 -32.1813 -1.69934 GPRESSAVG: 47356000 2.77516 -0.778975 6.56111 0.666963 39.0615 -32.3919 4.82375 -32.2131 -1.15168 TIMING: 47356000 CPU: 80373.5, 0.00933324/step Wall: 80373.5, 0.00933324/step, 6.85475 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47356000 1914.5014 10229.8899 6895.2665 83.6648 -81437.6865 530.5674 0.0000 0.0000 24262.7341 -37521.0624 308.3340 -61783.7965 -37341.4098 310.2611 -106.6628 -76.1299 350783.9581 13.7769 13.5617 LDB: ============= START OF LOAD BALANCING ============== 80376.9 LDB: ============== END OF LOAD BALANCING =============== 80376.9 LDB: =============== DONE WITH MIGRATION ================ 80376.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80377.3 LDB: Largest compute 3083 load 0.042586 is 12.9% of average load 0.329015 LDB: Average compute 0.011223 is 3.4% of average load 0.329015 LDB: TIME 80377.3 LOAD: AVG 0.329015 MAX 0.35802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80377.3 LOAD: AVG 0.329015 MAX 0.35802 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80377.3 LOAD: AVG 0.329015 MAX 0.346792 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80377.3 LDB: =============== DONE WITH MIGRATION ================ 80377.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47356500 -222.817 0.825662 -62.9334 0.825662 -75.2125 -117.324 -62.9334 -117.324 -395.871 GPRESSURE: 47356500 -11.8009 126.988 -36.1556 -80.001 -170.921 -187.786 -59.4789 -223.317 -441.106 PRESSAVG: 47356500 71.1236 -51.5417 16.7133 -51.5417 -36.0978 24.4944 16.7133 24.4944 -12.9327 GPRESSAVG: 47356500 70.3088 -49.6256 17.6337 -49.7128 -37.9568 23.8088 17.4093 22.8276 -13.7613 TIMING: 47356500 CPU: 80378.2, 0.00938161/step Wall: 80378.2, 0.00938161/step, 6.88897 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47356500 1887.7496 10562.7926 6868.9079 90.1950 -81529.6920 642.1753 0.0000 0.0000 24177.4973 -37300.3743 307.2508 -61477.8716 -37130.6068 309.3721 -231.3001 -207.9424 350006.8242 7.3644 6.1969 PRESSURE: 47357000 483.574 -2.37904 174.196 -2.37904 92.1395 -25.5864 174.196 -25.5864 475.334 GPRESSURE: 47357000 668.528 59.7834 289.462 -25.327 -41.3511 -72.0867 211.687 83.2464 509.21 PRESSAVG: 47357000 36.6715 -1.2819 25.4293 -1.2819 -26.7513 60.7326 25.4293 60.7326 18.7129 GPRESSAVG: 47357000 35.8158 0.619495 25.3033 -2.73963 -28.4439 61.2932 26.4406 61.6964 19.4559 TIMING: 47357000 CPU: 80382.8, 0.00926227/step Wall: 80382.8, 0.00926227/step, 6.80005 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47357000 1871.0023 10256.0851 6835.9509 88.1529 -81632.8105 659.7271 0.0000 0.0000 24433.5058 -37488.3863 310.5042 -61921.8921 -37299.2397 309.6987 350.3492 378.7956 349902.4847 9.5444 8.9426 PRESSURE: 47357500 -465.208 -111.292 -193.705 -111.292 -510.749 -235.544 -193.705 -235.544 6.03948 GPRESSURE: 47357500 -404.428 -166.073 -280.473 -267.074 -512.458 -341.357 -14.6253 -100.689 -6.62006 PRESSAVG: 47357500 -4.14573 -14.0822 -12.5153 -14.0822 -9.18134 38.2125 -12.5153 38.2125 -22.4406 GPRESSAVG: 47357500 -4.88484 -13.5364 -11.8448 -11.9157 -10.7618 37.6399 -11.229 37.5661 -22.503 TIMING: 47357500 CPU: 80387.4, 0.00925753/step Wall: 80387.4, 0.00925753/step, 6.79528 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47357500 1904.4972 10373.2452 6938.1433 95.2886 -81602.4100 586.4334 0.0000 0.0000 24304.0872 -37400.7151 308.8595 -61704.8023 -37226.4403 308.3278 -323.3060 -307.8353 350278.7934 -11.9225 -12.7165 LDB: ============= START OF LOAD BALANCING ============== 80391.8 LDB: ============== END OF LOAD BALANCING =============== 80391.8 LDB: =============== DONE WITH MIGRATION ================ 80391.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80392.1 LDB: Largest compute 3083 load 0.044113 is 13.4% of average load 0.328553 LDB: Average compute 0.011222 is 3.4% of average load 0.328553 LDB: TIME 80392.1 LOAD: AVG 0.328553 MAX 0.364816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80392.1 LOAD: AVG 0.328553 MAX 0.364816 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80392.2 LOAD: AVG 0.328553 MAX 0.346197 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80392.2 LDB: =============== DONE WITH MIGRATION ================ 80392.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47358000 -136.709 -162.834 148.196 -162.834 -185.03 -50.429 148.196 -50.429 247.09 GPRESSURE: 47358000 -9.856 -234.495 85.9878 -48.1793 -145.747 104.636 252.991 115.154 148.568 PRESSAVG: 47358000 8.4702 -54.7527 -29.165 -54.7527 -6.99131 31.4225 -29.165 31.4225 11.4188 GPRESSAVG: 47358000 7.42146 -56.0743 -29.4305 -56.6869 -6.04687 29.6837 -30.4036 30.9596 10.2664 TIMING: 47358000 CPU: 80392.1, 0.00930179/step Wall: 80392.1, 0.00930178/step, 6.82648 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47358000 1853.1952 10376.6444 6877.6202 88.2038 -81316.4924 523.1994 0.0000 0.0000 24555.4019 -37042.2275 312.0532 -61597.6294 -36857.4521 310.2363 -24.8834 -2.3448 349425.3049 4.2992 3.8803 PRESSURE: 47358500 -522.193 -192.353 -229.006 -192.353 -211.462 -6.59623 -229.006 -6.59623 -403.354 GPRESSURE: 47358500 -443.535 -243.473 -211.378 -257.666 -298.108 -88.9988 -182.676 124.33 -362.3 PRESSAVG: 47358500 -41.7756 -35.1586 13.5721 -35.1586 15.0573 18.3553 13.5721 18.3553 -20.0296 GPRESSAVG: 47358500 -41.6444 -34.8743 13.8275 -36.0384 13.7764 18.1987 14.7431 17.7559 -19.7616 TIMING: 47358500 CPU: 80396.7, 0.00927094/step Wall: 80396.7, 0.00927094/step, 6.80255 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47358500 1942.7925 10351.2430 6881.0119 109.5823 -81051.7760 447.4223 0.0000 0.0000 24208.3217 -37111.4023 307.6425 -61319.7241 -36942.0902 310.1130 -379.0029 -367.9808 351162.9198 -15.5826 -15.8765 PRESSURE: 47359000 74.1792 -361.067 186.708 -361.067 184.121 359.669 186.708 359.669 334.782 GPRESSURE: 47359000 143.229 -287.328 131.827 -349.344 192.163 311.957 132.14 268.225 316.99 PRESSAVG: 47359000 -20.5385 -62.0627 -40.8428 -62.0627 27.9793 -20.9142 -40.8428 -20.9142 -15.7487 GPRESSAVG: 47359000 -19.5604 -62.5902 -41.9065 -63.8184 25.4532 -19.3626 -41.5116 -20.0574 -15.2576 TIMING: 47359000 CPU: 80401.4, 0.00927154/step Wall: 80401.4, 0.00927154/step, 6.80171 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47359000 1943.7269 10344.2057 6850.0995 87.5421 -81427.5394 628.5184 0.0000 0.0000 24087.0262 -37486.4207 306.1011 -61573.4469 -37312.7452 308.8003 197.6940 217.4607 349656.3995 -2.7693 -3.1216 LDB: ============= START OF LOAD BALANCING ============== 80406.6 LDB: ============== END OF LOAD BALANCING =============== 80406.6 LDB: =============== DONE WITH MIGRATION ================ 80406.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80407 LDB: Largest compute 3083 load 0.044630 is 13.5% of average load 0.329728 LDB: Average compute 0.011226 is 3.4% of average load 0.329728 LDB: TIME 80407 LOAD: AVG 0.329728 MAX 0.353299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80407 LOAD: AVG 0.329728 MAX 0.353299 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80407 LOAD: AVG 0.329728 MAX 0.347633 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80407 LDB: =============== DONE WITH MIGRATION ================ 80407 Info: useSync: 1 useProxySync: 0 PRESSURE: 47359500 428.164 -80.4674 2.42319 -80.4674 26.9624 186.503 2.42319 186.503 569.054 GPRESSURE: 47359500 203.902 -14.847 -60.1226 181.669 237.134 231.904 23.9166 187.039 587.559 PRESSAVG: 47359500 3.02524 24.21 -9.21891 24.21 -39.3996 -24.1279 -9.21891 -24.1279 22.9393 GPRESSAVG: 47359500 2.61009 23.9903 -10.5896 23.0863 -38.4638 -24.4411 -7.83868 -23.5791 21.2374 TIMING: 47359500 CPU: 80406, 0.00926758/step Wall: 80406, 0.00926758/step, 6.79751 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47359500 1841.5045 10285.3583 6890.6145 91.9031 -81703.4690 842.9735 0.0000 0.0000 24201.6690 -37549.4461 307.5580 -61751.1152 -37364.1144 307.6957 341.3935 342.8650 350819.0935 -4.4783 -4.8721 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 329.109 42.9032 53.1455 42.9032 -59.2675 10.6601 53.1455 10.6601 20.865 GPRESSURE: 47360000 305.719 87.219 -95.3909 119.382 -49.8297 79.4082 44.3702 7.42598 53.6542 PRESSAVG: 47360000 -62.8315 16.8207 17.8388 16.8207 42.679 -10.7599 17.8388 -10.7599 -35.1636 GPRESSAVG: 47360000 -63.4859 16.1543 15.7255 18.0355 43.1258 -10.3428 16.6601 -8.63391 -32.3342 TIMING: 47360000 CPU: 80410.6, 0.00929651/step Wall: 80410.6, 0.0092965/step, 6.81744 hours remaining, 3932.718750 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: 47360000 1929.8904 10319.8531 6898.8407 90.1980 -81980.7686 737.0659 0.0000 0.0000 24484.4088 -37520.5118 311.1511 -62004.9206 -37334.8357 307.7650 96.9022 103.1811 349047.7321 -18.4387 -17.5647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47360000 PRESSURE: 47360500 700.982 -371.674 269.966 -371.674 115.011 136.417 269.966 136.417 267.564 GPRESSURE: 47360500 550.533 -223.178 116.24 -17.1007 167.027 207.465 99.313 -76.1229 395.456 PRESSAVG: 47360500 30.2058 -22.2724 58.5946 -22.2724 -30.042 15.1793 58.5946 15.1793 -17.2674 GPRESSAVG: 47360500 29.0752 -23.088 57.0032 -20.9435 -30.8701 15.5655 59.1162 12.9692 -17.3472 TIMING: 47360500 CPU: 80415.3, 0.00931164/step Wall: 80415.3, 0.00931164/step, 6.82724 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47360500 1890.0274 10506.5616 6893.0965 100.4450 -81801.9130 823.8360 0.0000 0.0000 24273.3818 -37314.5647 308.4693 -61587.9465 -37135.9746 309.0707 361.1857 371.0051 349835.1884 -5.7012 -6.3807 LDB: ============= START OF LOAD BALANCING ============== 80421.5 LDB: ============== END OF LOAD BALANCING =============== 80421.5 LDB: =============== DONE WITH MIGRATION ================ 80421.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80421.9 LDB: Largest compute 1084 load 0.042956 is 13.1% of average load 0.329137 LDB: Average compute 0.011210 is 3.4% of average load 0.329137 LDB: TIME 80421.9 LOAD: AVG 0.329137 MAX 0.352699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80421.9 LOAD: AVG 0.329137 MAX 0.352699 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80421.9 LOAD: AVG 0.329137 MAX 0.346845 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80421.9 LDB: =============== DONE WITH MIGRATION ================ 80421.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47361000 -328.9 170.049 250.938 170.049 -553.047 -218.301 250.938 -218.301 -277.4 GPRESSURE: 47361000 -270.234 205.057 324.14 224.767 -443.802 -149.894 216.554 -138.03 -444.071 PRESSAVG: 47361000 -0.798848 -43.7751 20.5843 -43.7751 4.34389 -8.43298 20.5843 -8.43298 33.0619 GPRESSAVG: 47361000 -2.64327 -43.8697 19.0799 -42.7194 4.65353 -8.59032 21.911 -6.8895 31.683 TIMING: 47361000 CPU: 80420, 0.00937408/step Wall: 80420, 0.00937408/step, 6.87172 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47361000 1935.8735 10452.3650 6875.3837 92.8730 -81636.7829 589.8836 0.0000 0.0000 24412.0499 -37278.3542 310.2315 -61690.4040 -37098.1868 309.5856 -386.4489 -386.0355 349817.6031 12.2023 11.2311 PRESSURE: 47361500 -129.763 138.523 -366.208 138.523 -58.6833 223 -366.208 223 136.801 GPRESSURE: 47361500 -120.503 113.891 -426.191 69.5018 22.5165 -23.8157 -150.096 95.9263 93.4237 PRESSAVG: 47361500 -60.7922 -1.83634 -26.5066 -1.83634 -11.2361 -8.4003 -26.5066 -8.4003 -3.19825 GPRESSAVG: 47361500 -61.3702 -2.21078 -26.2228 -0.653825 -12.1994 -9.69622 -26.0067 -6.36634 -3.40585 TIMING: 47361500 CPU: 80424.6, 0.00931734/step Wall: 80424.6, 0.00931734/step, 6.82883 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47361500 1910.4856 10459.8844 6916.2480 83.2239 -81517.4096 580.5438 0.0000 0.0000 24358.6226 -37208.4013 309.5525 -61567.0239 -37022.1499 309.6567 -17.2154 -1.5210 350523.1631 -25.0755 -25.6585 PRESSURE: 47362000 -304.231 -46.9853 231.864 -46.9853 110.295 113.674 231.864 113.674 -294.232 GPRESSURE: 47362000 -242.017 -130.732 190.89 -8.13759 77.8261 242.641 185.681 -85.5624 -273.166 PRESSAVG: 47362000 26.9922 0.980138 -24.4653 0.980138 -11.672 -27.6277 -24.4653 -27.6277 12.0016 GPRESSAVG: 47362000 27.2043 2.34591 -26.5343 0.639544 -11.127 -25.9427 -24.3273 -27.1389 13.5042 TIMING: 47362000 CPU: 80429.3, 0.00930162/step Wall: 80429.3, 0.00930162/step, 6.81602 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47362000 1916.5094 10350.0908 6862.7742 99.4770 -81617.3171 697.1259 0.0000 0.0000 24449.3706 -37241.9693 310.7058 -61691.3399 -37066.6721 309.6831 -162.7227 -145.7859 349824.1669 9.1073 9.8605 PRESSURE: 47362500 -163.149 194.593 -57.9106 194.593 333.76 -398.144 -57.9106 -398.144 52.5717 GPRESSURE: 47362500 -131.704 110.209 -24.7309 58.3025 323.173 -503.506 83.5707 -285.096 122.819 PRESSAVG: 47362500 17.8372 -1.89818 -24.9396 -1.89818 7.4455 -5.853 -24.9396 -5.853 -1.57551 GPRESSAVG: 47362500 17.949 -3.02467 -25.7314 -1.95385 7.15153 -5.83231 -22.3532 -4.61552 -0.786921 TIMING: 47362500 CPU: 80433.9, 0.00928087/step Wall: 80433.9, 0.00928087/step, 6.79952 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47362500 1852.8155 10380.5552 6858.3187 98.7767 -81160.6412 555.0883 0.0000 0.0000 24232.0894 -37182.9974 307.9445 -61415.0868 -37004.8649 310.2281 74.3942 104.7624 349600.6829 7.9024 8.1045 LDB: ============= START OF LOAD BALANCING ============== 80436.4 LDB: ============== END OF LOAD BALANCING =============== 80436.4 LDB: =============== DONE WITH MIGRATION ================ 80436.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80436.8 LDB: Largest compute 3083 load 0.046003 is 14.0% of average load 0.329559 LDB: Average compute 0.011239 is 3.4% of average load 0.329559 LDB: TIME 80436.8 LOAD: AVG 0.329559 MAX 0.350329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80436.8 LOAD: AVG 0.329559 MAX 0.350329 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80436.8 LOAD: AVG 0.329559 MAX 0.347146 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80436.8 LDB: =============== DONE WITH MIGRATION ================ 80436.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47363000 -68.9679 -192.436 -243.552 -192.436 320.588 125.852 -243.552 125.852 -449.49 GPRESSURE: 47363000 -10.6213 -64.013 -240.811 -110.259 320.733 -35.2499 -99.0178 245.539 -413.657 PRESSAVG: 47363000 -20.1008 -14.2591 -33.8239 -14.2591 20.5866 -43.7634 -33.8239 -43.7634 1.98272 GPRESSAVG: 47363000 -21.6985 -13.2381 -33.0628 -12.3599 21.2983 -44.8958 -34.7591 -42.8134 3.98668 TIMING: 47363000 CPU: 80438.6, 0.00924983/step Wall: 80438.6, 0.00924983/step, 6.7755 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47363000 1888.2755 10385.7453 6941.9927 90.6760 -81643.1553 611.1866 0.0000 0.0000 24336.1147 -37389.1645 309.2665 -61725.2793 -37196.7521 309.9383 -65.9565 -34.5150 349605.1847 0.8228 1.1955 PRESSURE: 47363500 627.127 207.65 -29.4688 207.65 769.263 -9.27356 -29.4688 -9.27356 77.155 GPRESSURE: 47363500 736.265 262.315 -137.974 213.064 698.485 192.659 139.898 -74.5464 61.0854 PRESSAVG: 47363500 4.29065 -18.3647 -12.0198 -18.3647 -46.0006 -40.9026 -12.0198 -40.9026 13.6608 GPRESSAVG: 47363500 4.14408 -18.2416 -11.4877 -18.761 -47.1293 -39.1683 -10.2292 -42.8547 14.6032 TIMING: 47363500 CPU: 80443.2, 0.00926428/step Wall: 80443.2, 0.00926428/step, 6.7848 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47363500 1862.0000 10452.7126 6882.4749 89.3714 -81450.8417 687.5857 0.0000 0.0000 24329.7585 -37146.9387 309.1857 -61476.6972 -36961.9163 309.1619 491.1817 498.6117 350385.6174 -9.3497 -9.4607 PRESSURE: 47364000 396.575 -216.942 326.097 -216.942 -234.692 -26.4605 326.097 -26.4605 -514.381 GPRESSURE: 47364000 380.538 -358.991 431.951 -47.9323 -257.446 -89.7204 283.971 -21.9886 -432.038 PRESSAVG: 47364000 88.0186 1.17175 -7.07399 1.17175 -25.6799 -3.07335 -7.07399 -3.07335 10.8991 GPRESSAVG: 47364000 86.3554 2.79898 -2.90843 0.13589 -26.2577 -3.56469 -11.4308 -1.14188 10.0057 TIMING: 47364000 CPU: 80447.8, 0.00926981/step Wall: 80447.8, 0.00926981/step, 6.78756 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47364000 1937.9073 10447.1249 6895.6274 91.4229 -81235.3133 513.8480 0.0000 0.0000 24599.3779 -36750.0050 312.6121 -61349.3828 -36567.8360 311.1837 -117.4991 -102.9820 350722.6804 24.4126 23.3678 LDB: ============= START OF LOAD BALANCING ============== 80451.2 LDB: ============== END OF LOAD BALANCING =============== 80451.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80451.2 LDB: ============= START OF LOAD BALANCING ============== 80451.6 LDB: Largest compute 454 load 0.047259 is 14.3% of average load 0.330182 LDB: Average compute 0.011186 is 3.4% of average load 0.330182 LDB: TIME 80451.6 LOAD: AVG 0.330182 MAX 0.354118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80451.6 LOAD: AVG 0.330182 MAX 0.354118 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80451.6 LOAD: AVG 0.330182 MAX 0.347403 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80451.6 LDB: =============== DONE WITH MIGRATION ================ 80451.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47364500 414.961 -164.691 122.783 -164.691 317.982 10.4696 122.783 10.4696 489.027 GPRESSURE: 47364500 523.45 -278.411 153.416 -162.712 257.831 27.2886 -91.6222 20.6222 529.787 PRESSAVG: 47364500 81.1573 -3.72885 10.9401 -3.72885 -33.6733 -9.26698 10.9401 -9.26698 -8.89788 GPRESSAVG: 47364500 80.7045 -5.88637 11.2763 -3.18268 -33.0443 -9.67473 11.6335 -11.7011 -10.7221 TIMING: 47364500 CPU: 80452.5, 0.00929101/step Wall: 80452.5, 0.00929101/step, 6.8018 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47364500 1844.4821 10490.5977 6896.3552 75.4284 -81405.6819 617.0847 0.0000 0.0000 24479.4503 -37002.2835 311.0880 -61481.7338 -36824.1704 311.1005 407.3232 437.0229 350465.8512 12.8620 12.3127 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 -96.5698 293.514 71.3717 293.514 345.445 -16.8597 71.3717 -16.8597 9.02246 GPRESSURE: 47365000 -31.9636 147.022 121.265 -29.8352 318.508 182.648 135.395 6.12729 -18.4176 PRESSAVG: 47365000 61.6831 -31.377 7.21553 -31.377 -51.456 -31.6902 7.21553 -31.6902 5.81205 GPRESSAVG: 47365000 61.4107 -29.6881 5.85749 -32.7636 -51.4309 -30.0113 6.24446 -31.489 5.7681 TIMING: 47365000 CPU: 80457.2, 0.00942251/step Wall: 80457.2, 0.00942251/step, 6.89676 hours remaining, 3932.718750 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: 47365000 1922.7425 10356.5321 6841.5682 96.1719 -81460.3559 829.9817 0.0000 0.0000 24575.5841 -36837.7754 312.3097 -61413.3595 -36649.9778 311.2550 85.9659 89.3756 350238.9215 5.3464 5.2493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47365000 PRESSURE: 47365500 379.551 176.718 -11.4677 176.718 90.5295 197.595 -11.4677 197.595 -118.337 GPRESSURE: 47365500 163.631 284.121 -48.2283 242.626 160.284 222.545 139.059 244.323 112.753 PRESSAVG: 47365500 42.1243 -29.2738 48.3635 -29.2738 -23.0155 -8.50856 48.3635 -8.50856 5.1626 GPRESSAVG: 47365500 41.6388 -28.7332 49.4735 -29.8208 -24.1513 -8.67526 47.3801 -7.57233 5.03674 TIMING: 47365500 CPU: 80461.8, 0.00925782/step Wall: 80461.8, 0.00925782/step, 6.77492 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47365500 1879.7086 10358.7900 6863.2402 91.6365 -81343.8961 673.9871 0.0000 0.0000 24494.2620 -36982.2716 311.2763 -61476.5336 -36797.0039 310.4149 117.2480 145.5561 350444.9274 8.0905 7.5081 LDB: ============= START OF LOAD BALANCING ============== 80466.1 LDB: ============== END OF LOAD BALANCING =============== 80466.1 LDB: =============== DONE WITH MIGRATION ================ 80466.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80466.5 LDB: Largest compute 454 load 0.043481 is 13.3% of average load 0.327474 LDB: Average compute 0.011195 is 3.4% of average load 0.327474 LDB: TIME 80466.5 LOAD: AVG 0.327474 MAX 0.355359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80466.5 LOAD: AVG 0.327474 MAX 0.355359 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80466.5 LOAD: AVG 0.327474 MAX 0.345261 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80466.5 LDB: =============== DONE WITH MIGRATION ================ 80466.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47366000 -200.059 -115.033 -48.6403 -115.033 611.18 3.50627 -48.6403 3.50627 437.682 GPRESSURE: 47366000 -17.9223 -326.303 -34.1095 42.7643 532.084 -20.8033 101.605 166.21 353.43 PRESSAVG: 47366000 -24.6265 6.00753 -23.0783 6.00753 -44.7388 23.3529 -23.0783 23.3529 -17.841 GPRESSAVG: 47366000 -25.9136 5.76027 -24.2157 8.85627 -45.2163 19.8079 -21.5861 22.3498 -16.1344 TIMING: 47366000 CPU: 80466.4, 0.00926178/step Wall: 80466.4, 0.00926178/step, 6.77653 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47366000 1868.4847 10501.3569 6888.8796 85.8711 -81654.4366 711.2933 0.0000 0.0000 24368.7104 -37229.8406 309.6807 -61598.5510 -37055.9271 309.8468 282.9344 289.1971 349906.0275 -29.0688 -29.0881 PRESSURE: 47366500 -504.544 87.207 149.747 87.207 -546.795 -149.061 149.747 -149.061 -138.267 GPRESSURE: 47366500 -394.858 70.3425 295.163 56.8466 -547.523 -70.2094 173.205 -245.352 -271.17 PRESSAVG: 47366500 11.2889 -17.6564 -32.3707 -17.6564 -89.1127 -20.7529 -32.3707 -20.7529 18.7612 GPRESSAVG: 47366500 12.4487 -17.5257 -32.3108 -18.0003 -88.3613 -18.2398 -30.843 -22.4001 19.0431 TIMING: 47366500 CPU: 80471.1, 0.00923557/step Wall: 80471.1, 0.00923557/step, 6.75607 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47366500 1912.7003 10526.9781 6878.5863 101.9027 -81268.7584 617.3292 0.0000 0.0000 24401.3931 -36829.8686 310.0961 -61231.2618 -36660.2048 310.6491 -396.5352 -404.5174 351816.3056 -19.6875 -18.9565 PRESSURE: 47367000 -390.145 130.962 -134.672 130.962 24.3713 1.61285 -134.672 1.61285 421.429 GPRESSURE: 47367000 -220.15 209.182 -79.5516 -29.6971 -1.67789 -92.68 -59.7677 -166.901 278.069 PRESSAVG: 47367000 17.8286 18.374 -31.4969 18.374 -6.74724 15.4313 -31.4969 15.4313 -18.4509 GPRESSAVG: 47367000 17.3797 18.3751 -30.7171 18.1561 -4.62423 14.4268 -31.356 14.8315 -18.6303 TIMING: 47367000 CPU: 80475.7, 0.00926744/step Wall: 80475.7, 0.00926744/step, 6.7781 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47367000 1908.7573 10409.3986 6945.0869 85.7203 -81464.3795 627.3062 0.0000 0.0000 24357.0262 -37131.0839 309.5323 -61488.1101 -36950.4053 311.2845 18.5519 18.7472 349889.9860 -2.4565 -1.9583 LDB: ============= START OF LOAD BALANCING ============== 80480.9 LDB: ============== END OF LOAD BALANCING =============== 80480.9 LDB: =============== DONE WITH MIGRATION ================ 80480.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80481.3 LDB: Largest compute 3084 load 0.043833 is 13.3% of average load 0.329233 LDB: Average compute 0.011225 is 3.4% of average load 0.329233 LDB: TIME 80481.3 LOAD: AVG 0.329233 MAX 0.349095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80481.3 LOAD: AVG 0.329233 MAX 0.349095 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80481.3 LOAD: AVG 0.329233 MAX 0.34713 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80481.3 LDB: =============== DONE WITH MIGRATION ================ 80481.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47367500 383.971 -607.547 210.334 -607.547 624.714 19.382 210.334 19.382 -136.593 GPRESSURE: 47367500 328.382 -528.351 216.609 -512.637 520.121 225.674 305.983 -122.926 7.80427 PRESSAVG: 47367500 -63.5845 -43.0345 89.9762 -43.0345 32.8155 -30.9504 89.9762 -30.9504 -21.6212 GPRESSAVG: 47367500 -63.1419 -43.018 88.5579 -42.1127 33.9025 -28.4461 90.0239 -29.0155 -22.6348 TIMING: 47367500 CPU: 80480.3, 0.00927745/step Wall: 80480.3, 0.00927745/step, 6.78414 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47367500 1889.2386 10405.1269 6897.3490 84.0648 -81567.4442 624.9798 0.0000 0.0000 24359.7889 -37306.8962 309.5674 -61666.6850 -37133.0522 309.1839 290.6974 285.4358 349590.6684 -17.4634 -17.2914 PRESSURE: 47368000 -44.1422 157.7 19.6284 157.7 418.417 -315.979 19.6284 -315.979 -473.394 GPRESSURE: 47368000 -30.0568 229.931 -4.19707 166.681 491.3 -307.078 -184.633 -232.635 -476.713 PRESSAVG: 47368000 -5.80604 20.9762 -27.5308 20.9762 -24.4698 64.8448 -27.5308 64.8448 25.8202 GPRESSAVG: 47368000 -3.50715 19.7355 -27.6872 22.2472 -25.5212 62.9082 -29.9019 64.2993 25.7033 TIMING: 47368000 CPU: 80485, 0.00923727/step Wall: 80485, 0.00923727/step, 6.75347 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47368000 1972.6295 10391.0479 6858.4003 84.8884 -81483.5559 702.8155 0.0000 0.0000 24347.9315 -37125.8425 309.4167 -61473.7741 -36953.7913 308.6277 -33.0396 -5.1565 349188.2759 -1.4852 -1.1084 PRESSURE: 47368500 -77.0861 -215.015 -133.604 -215.015 422.098 -157.498 -133.604 -157.498 -422.682 GPRESSURE: 47368500 40.3131 -112.154 -226.254 -245.903 442.608 -189.009 19.6075 -148.41 -533.401 PRESSAVG: 47368500 -25.768 -2.02209 28.3179 -2.02209 7.44242 -69.9568 28.3179 -69.9568 19.9962 GPRESSAVG: 47368500 -24.4636 -0.474889 28.7203 -3.092 7.14196 -67.5078 30.2602 -70.2933 19.6719 TIMING: 47368500 CPU: 80489.5, 0.00918321/step Wall: 80489.5, 0.00918321/step, 6.71267 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47368500 1900.3118 10305.1354 6943.3587 83.8682 -81540.7105 748.1016 0.0000 0.0000 24354.0907 -37205.8440 309.4950 -61559.9347 -37011.2634 310.2301 -25.8901 -16.8266 349034.2593 0.5569 0.7834 LDB: ============= START OF LOAD BALANCING ============== 80495.7 LDB: ============== END OF LOAD BALANCING =============== 80495.7 LDB: =============== DONE WITH MIGRATION ================ 80495.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80496 LDB: Largest compute 454 load 0.049165 is 15.0% of average load 0.328509 LDB: Average compute 0.011235 is 3.4% of average load 0.328509 LDB: TIME 80496 LOAD: AVG 0.328509 MAX 0.348797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80496 LOAD: AVG 0.328509 MAX 0.348797 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80496 LOAD: AVG 0.328509 MAX 0.346018 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80496 LDB: =============== DONE WITH MIGRATION ================ 80496 Info: useSync: 1 useProxySync: 0 PRESSURE: 47369000 -29.9263 -72.4233 -597.344 -72.4233 197.833 179.138 -597.344 179.138 340.33 GPRESSURE: 47369000 146.852 -78.8037 -546.995 -29.5475 118.93 331.67 -458.817 172.282 290.934 PRESSAVG: 47369000 -94.95 7.34142 8.74544 7.34142 79.6042 9.68494 8.74544 9.68494 -6.58655 GPRESSAVG: 47369000 -94.923 9.45515 8.60978 6.28124 80.4908 8.78949 8.62507 8.72726 -5.66297 TIMING: 47369000 CPU: 80494.1, 0.00919254/step Wall: 80494.1, 0.00919254/step, 6.71821 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47369000 1906.7911 10253.4821 6885.2287 100.2586 -81589.7165 893.6877 0.0000 0.0000 24391.2776 -37158.9907 309.9675 -61550.2683 -36974.5281 310.6665 169.4122 185.5721 349646.6699 -7.3108 -6.6984 PRESSURE: 47369500 -36.1206 -259.214 240.704 -259.214 -8.7593 45.0518 240.704 45.0518 243.734 GPRESSURE: 47369500 -76.975 -163.187 214.143 -361.299 164.985 -150.512 251.006 158.198 151.037 PRESSAVG: 47369500 -21.5285 2.95732 -63.1921 2.95732 -0.69131 39.8184 -63.1921 39.8184 7.07239 GPRESSAVG: 47369500 -19.6958 2.10757 -63.3548 1.48887 -4.92317 38.5231 -62.6868 39.7989 6.67706 TIMING: 47369500 CPU: 80498.7, 0.00915037/step Wall: 80498.7, 0.00915037/step, 6.68612 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47369500 1929.3449 10355.4285 6861.1588 77.0257 -81437.1706 683.4326 0.0000 0.0000 24165.4793 -37365.3007 307.0981 -61530.7801 -37200.5019 308.3995 66.2846 79.6824 350505.8653 -5.0491 -5.9806 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 -233.256 -35.3863 -181.016 -35.3863 -50.8251 177.019 -181.016 177.019 -170.625 GPRESSURE: 47370000 -217.089 -59.2096 -93.0513 181.834 86.4216 90.5863 -23.1114 278.37 -278.635 PRESSAVG: 47370000 -30.8618 26.3777 -2.35482 26.3777 70.2402 44.7849 -2.35482 44.7849 -5.9261 GPRESSAVG: 47370000 -32.8547 26.3215 -3.23544 26.6692 70.1163 44.4194 -1.52493 44.3995 -5.06744 TIMING: 47370000 CPU: 80503.4, 0.00927758/step Wall: 80503.4, 0.00927758/step, 6.77779 hours remaining, 3932.718750 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: 47370000 1916.3652 10410.9466 6849.1370 104.3278 -81050.6793 407.9618 0.0000 0.0000 24300.4642 -37061.4767 308.8135 -61361.9409 -36871.4910 309.6949 -151.5687 -136.4340 350246.8151 11.1508 10.7314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47370000 PRESSURE: 47370500 -275.151 146.469 -70.6208 146.469 -340.597 295.191 -70.6208 295.191 -145.566 GPRESSURE: 47370500 -96.5723 239.837 -144.257 278.842 -384.537 79.9673 -170.85 108.534 -268.443 PRESSAVG: 47370500 -34.7913 30.1759 34.9373 30.1759 14.451 52.6202 34.9373 52.6202 42.6561 GPRESSAVG: 47370500 -35.5357 30.3893 34.7601 29.6534 13.7155 52.3192 34.6624 54.2749 43.1018 TIMING: 47370500 CPU: 80508, 0.00926047/step Wall: 80508, 0.00926047/step, 6.764 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47370500 1927.3723 10493.2458 6917.0343 92.9327 -81239.3057 670.8416 0.0000 0.0000 24333.1666 -36804.7125 309.2290 -61137.8792 -36609.6325 311.0511 -253.7717 -249.8507 350893.9575 7.4386 7.0939 LDB: ============= START OF LOAD BALANCING ============== 80510.4 LDB: ============== END OF LOAD BALANCING =============== 80510.4 LDB: =============== DONE WITH MIGRATION ================ 80510.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80510.8 LDB: Largest compute 3084 load 0.043642 is 13.3% of average load 0.328022 LDB: Average compute 0.011203 is 3.4% of average load 0.328022 LDB: TIME 80510.8 LOAD: AVG 0.328022 MAX 0.346278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80510.8 LOAD: AVG 0.328022 MAX 0.346278 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80510.8 LOAD: AVG 0.328022 MAX 0.345862 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80510.8 LDB: =============== DONE WITH MIGRATION ================ 80510.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47371000 361.956 -450.331 -283.252 -450.331 131.551 14.5175 -283.252 14.5175 133.165 GPRESSURE: 47371000 370.408 -221.96 -231.447 -398.298 196.357 -137.117 -251.912 -36.0042 116.028 PRESSAVG: 47371000 2.18864 -53.2381 -6.56118 -53.2381 -11.7816 91.9311 -6.56118 91.9311 -25.3001 GPRESSAVG: 47371000 2.88451 -51.6152 -6.28989 -54.0282 -12.0881 92.2516 -6.68013 95.4544 -25.6355 TIMING: 47371000 CPU: 80512.6, 0.00926478/step Wall: 80512.6, 0.00926478/step, 6.76587 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47371000 1923.9100 10483.8648 6886.4052 93.8929 -81561.4984 957.6873 0.0000 0.0000 24406.2235 -36809.5147 310.1575 -61215.7381 -36638.1649 311.2988 208.8907 227.5977 349580.7656 -11.6310 -11.6130 PRESSURE: 47371500 -406.113 191.562 297.144 191.562 123.93 -153.042 297.144 -153.042 -13.3917 GPRESSURE: 47371500 -289.082 16.9618 171.431 -44.0289 23.6182 -127.426 122.233 87.1896 29.8129 PRESSAVG: 47371500 -30.7653 -22.9497 8.9414 -22.9497 36.0076 31.46 8.9414 31.46 9.63909 GPRESSAVG: 47371500 -32.3988 -23.6048 6.64184 -23.5135 34.3553 33.4974 9.01184 32.6814 11.2588 TIMING: 47371500 CPU: 80517.2, 0.00918683/step Wall: 80517.2, 0.00918683/step, 6.70766 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47371500 1876.8565 10420.7298 6937.3910 84.7998 -81621.7570 916.2996 0.0000 0.0000 24516.8463 -36868.8340 311.5633 -61385.6803 -36683.2560 310.8632 -98.5250 -78.5503 350483.3624 4.9605 4.4051 PRESSURE: 47372000 -557.491 23.5036 76.8257 23.5036 -423.822 234.831 76.8257 234.831 79.8612 GPRESSURE: 47372000 -470.309 -144.233 -127.241 -100.296 -486.812 235.018 13.9478 78.3911 84.9796 PRESSAVG: 47372000 0.363929 -18.2156 47.8812 -18.2156 -2.92761 6.767 47.8812 6.767 18.9489 GPRESSAVG: 47372000 2.20422 -18.2233 46.7865 -18.671 -4.15286 4.79932 47.7144 6.52627 20.1227 TIMING: 47372000 CPU: 80521.8, 0.009182/step Wall: 80521.8, 0.00918201/step, 6.70286 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47372000 1874.7943 10517.3228 6952.1896 95.4001 -81177.1948 479.8242 0.0000 0.0000 24440.7966 -36816.8671 310.5968 -61257.6637 -36643.0637 311.2012 -300.4839 -290.7139 350501.3066 5.4617 6.0580 LDB: ============= START OF LOAD BALANCING ============== 80525.2 LDB: ============== END OF LOAD BALANCING =============== 80525.2 LDB: =============== DONE WITH MIGRATION ================ 80525.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80525.5 LDB: Largest compute 454 load 0.045318 is 13.8% of average load 0.327528 LDB: Average compute 0.011204 is 3.4% of average load 0.327528 LDB: TIME 80525.5 LOAD: AVG 0.327528 MAX 0.353043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80525.6 LOAD: AVG 0.327528 MAX 0.353043 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80525.6 LOAD: AVG 0.327528 MAX 0.345003 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80525.6 LDB: =============== DONE WITH MIGRATION ================ 80525.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47372500 241.297 -65.1471 228.134 -65.1471 -451.834 95.2691 228.134 95.2691 51.7671 GPRESSURE: 47372500 303.593 35.9835 95.4456 -36.7624 -525.74 52.926 127.128 3.47889 66.2361 PRESSAVG: 47372500 -60.4297 -30.1767 -22.6561 -30.1767 49.289 18.9725 -22.6561 18.9725 14.1315 GPRESSAVG: 47372500 -60.2646 -29.8447 -20.3654 -29.7479 49.7222 18.101 -23.5811 18.2171 15.6502 TIMING: 47372500 CPU: 80526.4, 0.0091923/step Wall: 80526.4, 0.0091923/step, 6.7091 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47372500 1904.7840 10423.4628 6928.6497 78.8884 -81134.8894 793.7214 0.0000 0.0000 24611.0686 -36394.3147 312.7607 -61005.3832 -36211.6660 311.9529 -52.9232 -51.9703 352524.1429 0.9969 1.7026 PRESSURE: 47373000 -155.069 -112.002 73.9901 -112.002 267.377 236.421 73.9901 236.421 606.309 GPRESSURE: 47373000 -288.813 33.5999 59.9471 -141.622 401.254 215.519 7.5733 239.342 700.649 PRESSAVG: 47373000 95.887 -9.29313 -20.0505 -9.29313 -31.7124 83.884 -20.0505 83.884 27.0381 GPRESSAVG: 47373000 94.7832 -9.17388 -18.7149 -7.77698 -29.6999 85.2188 -20.6476 84.0746 25.3438 TIMING: 47373000 CPU: 80531, 0.00918949/step Wall: 80531, 0.00918949/step, 6.70578 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47373000 1890.7183 10467.4079 6901.9991 88.4762 -81276.4596 572.6161 0.0000 0.0000 24503.2738 -36851.9683 311.3908 -61355.2421 -36674.4457 311.3802 239.5393 271.0298 350988.9024 30.4042 30.1424 PRESSURE: 47373500 422.889 209.878 273.647 209.878 69.7167 -515.33 273.647 -515.33 491.995 GPRESSURE: 47373500 216.849 255.289 245.424 94.8974 164.345 -517.614 215.637 -435.509 610.925 PRESSAVG: 47373500 19.4618 -68.5209 32.9738 -68.5209 -0.920563 25.4437 32.9738 25.4437 -0.060185 GPRESSAVG: 47373500 19.4505 -69.4224 33.2273 -71.9479 -0.881095 26.6165 32.4379 23.0396 0.946922 TIMING: 47373500 CPU: 80535.6, 0.00920776/step Wall: 80535.6, 0.00920775/step, 6.71782 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47373500 1871.7069 10406.4597 6895.7043 88.7195 -81822.8195 1022.3460 0.0000 0.0000 24384.7772 -37153.1057 309.8849 -61537.8830 -36976.2961 309.8089 328.2002 330.7063 349984.9033 6.1603 6.5055 LDB: ============= START OF LOAD BALANCING ============== 80539.9 LDB: ============== END OF LOAD BALANCING =============== 80539.9 LDB: =============== DONE WITH MIGRATION ================ 80539.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80540.3 LDB: Largest compute 3084 load 0.048358 is 14.7% of average load 0.328290 LDB: Average compute 0.011170 is 3.4% of average load 0.328290 LDB: TIME 80540.3 LOAD: AVG 0.32829 MAX 0.354235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80540.3 LOAD: AVG 0.32829 MAX 0.354235 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80540.3 LOAD: AVG 0.32829 MAX 0.345689 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80540.3 LDB: =============== DONE WITH MIGRATION ================ 80540.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47374000 -89.7772 208.601 200.342 208.601 -53.5304 153.536 200.342 153.536 598.164 GPRESSURE: 47374000 47.3587 115.134 304.714 98.5258 89.2785 169.812 173.245 58.5087 432.706 PRESSAVG: 47374000 24.8864 -47.9295 6.66533 -47.9295 -19.8334 -98.8984 6.66533 -98.8984 -9.71629 GPRESSAVG: 47374000 25.4796 -49.0992 5.95153 -47.5796 -18.1118 -100.931 6.95225 -98.1562 -12.0965 TIMING: 47374000 CPU: 80540.2, 0.00927116/step Wall: 80540.2, 0.00927116/step, 6.7628 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47374000 1903.5125 10311.0543 6911.7138 70.4701 -81386.3199 562.3910 0.0000 0.0000 24333.1791 -37293.9991 309.2292 -61627.1782 -37103.4814 310.0515 151.6187 189.7811 350620.6721 -1.5544 -1.5762 PRESSURE: 47374500 -247.307 104.117 80.9675 104.117 234.973 107.951 80.9675 107.951 324.446 GPRESSURE: 47374500 -108.259 212.559 -122.082 120.599 104.369 301.137 63.5139 -13.8996 300.608 PRESSAVG: 47374500 22.4427 -51.8371 49.3456 -51.8371 -15.9498 -3.454 49.3456 -3.454 -7.56846 GPRESSAVG: 47374500 21.2153 -49.8979 49.8156 -51.5233 -15.8955 -2.51678 51.1052 -4.04726 -5.25973 TIMING: 47374500 CPU: 80544.8, 0.0091753/step Wall: 80544.8, 0.0091753/step, 6.6916 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47374500 1935.8740 10567.6310 6863.5094 87.9237 -81753.4779 694.3788 0.0000 0.0000 24508.1580 -37096.0030 311.4529 -61604.1610 -36928.6197 310.2961 104.0376 98.9058 349085.6822 -0.3585 0.0200 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 238.99 -148.892 -141.323 -148.892 283.453 201.634 -141.323 201.634 271.49 GPRESSURE: 47375000 316.818 -35.927 -150.226 -124.145 372.67 266.2 -208.396 87.7365 178.128 PRESSAVG: 47375000 56.9922 -37.1339 26.9526 -37.1339 -48.4936 4.90624 26.9526 4.90624 27.8423 GPRESSAVG: 47375000 56.8283 -38.1434 28.4414 -36.7435 -50.0495 4.15271 25.7708 5.13987 28.2527 TIMING: 47375000 CPU: 80549.5, 0.00927261/step Wall: 80549.5, 0.00927261/step, 6.76128 hours remaining, 3932.718750 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: 47375000 1922.6702 10484.7357 6928.1530 86.2335 -81899.2407 850.3898 0.0000 0.0000 24576.3897 -37050.6688 312.3200 -61627.0585 -36877.9257 310.7090 264.6445 289.2055 347969.1760 12.1136 11.6772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47375000 LDB: ============= START OF LOAD BALANCING ============== 80554.7 LDB: ============== END OF LOAD BALANCING =============== 80554.7 LDB: =============== DONE WITH MIGRATION ================ 80554.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80555.1 LDB: Largest compute 1040 load 0.046666 is 14.2% of average load 0.329733 LDB: Average compute 0.011251 is 3.4% of average load 0.329733 LDB: TIME 80555.1 LOAD: AVG 0.329733 MAX 0.355369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80555.1 LOAD: AVG 0.329733 MAX 0.355369 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80555.1 LOAD: AVG 0.329733 MAX 0.347631 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80555.1 LDB: =============== DONE WITH MIGRATION ================ 80555.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47375500 -78.059 -394.304 215.295 -394.304 -683.424 229.613 215.295 229.613 -198.155 GPRESSURE: 47375500 -224.001 -497.277 98.7164 -255.943 -513.365 175.145 142.454 180.805 -118.182 PRESSAVG: 47375500 32.3975 -16.1848 -22.152 -16.1848 -43.8414 -43.1107 -22.152 -43.1107 -4.445 GPRESSAVG: 47375500 32.7005 -14.8974 -23.0955 -14.3448 -42.3927 -43.0513 -22.2857 -43.4052 -5.22966 TIMING: 47375500 CPU: 80554.1, 0.00927289/step Wall: 80554.1, 0.00927289/step, 6.7602 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47375500 1851.2949 10575.5412 6950.0998 79.5991 -81618.3636 714.1229 0.0000 0.0000 24386.2903 -37061.4155 309.9042 -61447.7058 -36889.2989 310.5044 -319.8793 -285.1825 349707.3198 -5.2963 -4.9739 PRESSURE: 47376000 234.185 99.5615 111.31 99.5615 -93.4428 -189.36 111.31 -189.36 783.758 GPRESSURE: 47376000 309.688 -10.0198 179.549 -117.612 34.3269 -183.244 187.705 -23.8965 661.659 PRESSAVG: 47376000 -46.2289 6.66525 25.5803 6.66525 1.33397 0.872891 25.5803 0.872891 -22.5583 GPRESSAVG: 47376000 -46.0173 7.72876 26.4034 6.04551 2.20167 -0.297086 21.3183 0.59269 -21.2244 TIMING: 47376000 CPU: 80558.7, 0.00925483/step Wall: 80558.7, 0.00925483/step, 6.74574 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47376000 1916.5130 10321.9375 6856.6460 88.2099 -81491.7669 774.2830 0.0000 0.0000 24367.3073 -37166.8701 309.6629 -61534.1774 -37000.2582 309.5305 308.1667 335.2248 349663.5885 -22.4844 -21.6800 PRESSURE: 47376500 159.171 -165.425 -56.9886 -165.425 -70.2915 367.179 -56.9886 367.179 348.395 GPRESSURE: 47376500 324.54 -277.382 -87.2295 -16.5237 -118.853 231.538 -17.8379 337.063 240.522 PRESSAVG: 47376500 -37.6333 15.5144 5.31793 15.5144 -3.00496 -49.5466 5.31793 -49.5466 10.8889 GPRESSAVG: 47376500 -36.488 15.5727 4.89193 17.1472 -3.24767 -50.7555 4.97145 -50.307 10.7935 TIMING: 47376500 CPU: 80563.4, 0.00927163/step Wall: 80563.4, 0.00927164/step, 6.7567 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47376500 1902.5858 10548.3401 6828.6711 96.3300 -81248.6031 431.1209 0.0000 0.0000 24275.0028 -37166.5524 308.4899 -61441.5552 -36991.7301 310.0666 145.7581 148.7364 348630.2002 -9.9165 -9.6474 LDB: ============= START OF LOAD BALANCING ============== 80569.5 LDB: ============== END OF LOAD BALANCING =============== 80569.5 LDB: =============== DONE WITH MIGRATION ================ 80569.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80569.9 LDB: Largest compute 1040 load 0.046156 is 14.1% of average load 0.328289 LDB: Average compute 0.011230 is 3.4% of average load 0.328289 LDB: TIME 80569.9 LOAD: AVG 0.328289 MAX 0.353029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80569.9 LOAD: AVG 0.328289 MAX 0.353029 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80569.9 LOAD: AVG 0.328289 MAX 0.345211 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80569.9 LDB: =============== DONE WITH MIGRATION ================ 80569.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47377000 150.541 2.98081 141.269 2.98081 -130.195 48.7617 141.269 48.7617 286.059 GPRESSURE: 47377000 74.2359 -14.0319 99.216 -51.878 -43.4601 -12.8973 171.561 115.464 350.816 PRESSAVG: 47377000 57.0264 -88.041 -30.3189 -88.041 -25.8606 -48.1624 -30.3189 -48.1624 -7.51571 GPRESSAVG: 47377000 55.4423 -87.7363 -31.3863 -85.8554 -25.8826 -46.4012 -28.5886 -49.3657 -5.64483 TIMING: 47377000 CPU: 80568, 0.00929369/step Wall: 80568, 0.00929369/step, 6.77148 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47377000 1851.7584 10413.4706 6817.7857 87.5107 -81689.6846 757.8863 0.0000 0.0000 24476.1057 -37285.1671 311.0455 -61761.2728 -37100.5436 309.1865 102.1350 127.1973 349605.3062 7.8834 7.9716 PRESSURE: 47377500 -254.701 63.5893 -294.268 63.5893 -10.2569 311.264 -294.268 311.264 -142.641 GPRESSURE: 47377500 -278.209 -20.1522 -164.064 147.267 -4.87061 296.13 -322.328 178.29 -138.172 PRESSAVG: 47377500 -18.7451 -57.2241 10.3006 -57.2241 42.4478 -5.95818 10.3006 -5.95818 22.1017 GPRESSAVG: 47377500 -18.6778 -58.5568 10.9297 -55.4504 43.3574 -6.15154 9.0623 -6.67919 19.9828 TIMING: 47377500 CPU: 80572.6, 0.00925568/step Wall: 80572.6, 0.00925568/step, 6.7425 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47377500 1911.1875 10475.8081 6890.0974 94.2875 -81689.3239 672.7714 0.0000 0.0000 24266.8740 -37378.2979 308.3866 -61645.1719 -37203.3218 307.9173 -135.8662 -140.4173 350303.6740 15.2681 14.8875 PRESSURE: 47378000 -350.895 37.2932 -235.638 37.2932 -141.835 131.323 -235.638 131.323 -618.922 GPRESSURE: 47378000 -403.892 -105.202 -107.486 -24.6982 -170.09 266.89 -139.475 53.8789 -513.663 PRESSAVG: 47378000 -33.5496 -57.5658 30.4181 -57.5658 53.8281 44.3518 30.4181 44.3518 -21.1424 GPRESSAVG: 47378000 -33.2173 -58.5852 29.902 -60.2428 51.9629 42.9205 30.6082 45.8019 -21.138 TIMING: 47378000 CPU: 80577.3, 0.00932383/step Wall: 80577.3, 0.00932383/step, 6.79086 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47378000 1908.4474 10476.6461 6858.0561 90.5456 -81446.3676 509.1037 0.0000 0.0000 24247.8309 -37355.7378 308.1446 -61603.5687 -37173.9590 309.2611 -370.5508 -362.5486 351450.8629 -0.2880 -0.7975 PRESSURE: 47378500 -384.405 194.673 -325.796 194.673 -440.376 -159.167 -325.796 -159.167 88.8523 GPRESSURE: 47378500 -445.923 274.899 -314.267 105.023 -236.886 -320.846 -384.615 -102.896 -1.47763 PRESSAVG: 47378500 3.65497 -51.5426 -38.3691 -51.5426 -38.8574 23.4539 -38.3691 23.4539 -9.0343 GPRESSAVG: 47378500 4.3577 -51.3697 -37.2323 -53.2063 -37.7836 24.2586 -39.2347 24.024 -9.28388 TIMING: 47378500 CPU: 80581.9, 0.00925018/step Wall: 80581.9, 0.00925019/step, 6.73593 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47378500 1949.8705 10455.0406 6899.8679 89.5822 -81419.5688 704.0874 0.0000 0.0000 24284.5762 -37036.5441 308.6116 -61321.1203 -36853.9918 309.5298 -245.3097 -228.0956 351019.0472 -14.7456 -14.2366 LDB: ============= START OF LOAD BALANCING ============== 80584.4 LDB: ============== END OF LOAD BALANCING =============== 80584.4 LDB: =============== DONE WITH MIGRATION ================ 80584.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80584.7 LDB: Largest compute 798 load 0.043260 is 13.2% of average load 0.328450 LDB: Average compute 0.011180 is 3.4% of average load 0.328450 LDB: TIME 80584.8 LOAD: AVG 0.32845 MAX 0.352405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80584.8 LOAD: AVG 0.32845 MAX 0.352405 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80584.8 LOAD: AVG 0.32845 MAX 0.344868 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80584.8 LDB: =============== DONE WITH MIGRATION ================ 80584.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47379000 422.238 -172.2 -81.9906 -172.2 223.224 341.202 -81.9906 341.202 -173.088 GPRESSURE: 47379000 419.843 4.83856 -63.5141 -106.248 141.23 331.199 31.789 293.563 -66.8932 PRESSAVG: 47379000 18.5442 -22.8954 -15.9105 -22.8954 -17.6837 -33.1401 -15.9105 -33.1401 5.77608 GPRESSAVG: 47379000 18.5317 -23.1417 -15.8703 -23.9852 -17.9958 -31.8457 -15.362 -32.0078 6.72324 TIMING: 47379000 CPU: 80586.6, 0.00932988/step Wall: 80586.6, 0.00932988/step, 6.79267 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47379000 1897.4655 10380.1320 6873.6912 73.4045 -81595.6116 770.0525 0.0000 0.0000 24667.0314 -36933.8346 313.4718 -61600.8660 -36758.0975 311.5165 157.4583 164.7268 351583.4101 2.2122 2.4197 PRESSURE: 47379500 190.091 -475.011 -17.6298 -475.011 -335.27 -449.667 -17.6298 -449.667 -20.7565 GPRESSURE: 47379500 262.747 -393.231 -77.4621 -259.7 -255.817 -446.951 195.65 -319.212 -109.178 PRESSAVG: 47379500 -27.6073 -54.2355 15.635 -54.2355 63.3535 33.3487 15.635 33.3487 29.8517 GPRESSAVG: 47379500 -26.4234 -53.0186 14.8884 -56.5605 63.0598 33.8911 17.4929 33.5332 28.8638 TIMING: 47379500 CPU: 80591.3, 0.00935758/step Wall: 80591.3, 0.00935758/step, 6.81154 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47379500 1944.8069 10419.3926 6867.3474 86.8444 -81356.6385 781.2013 0.0000 0.0000 24613.3510 -36643.6949 312.7897 -61257.0459 -36457.9470 310.8852 -55.3119 -34.0824 351849.2203 21.8660 21.8334 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 209.126 -129.443 -212.01 -129.443 -139.022 461.513 -212.01 461.513 -139.482 GPRESSURE: 47380000 167.338 -174.537 -181.993 -295.831 -114.707 375.727 -273.038 296.258 -50.8513 PRESSAVG: 47380000 52.7807 -93.6236 -44.3884 -93.6236 -27.5346 3.40374 -44.3884 3.40374 -1.19561 GPRESSAVG: 47380000 52.1377 -95.1345 -44.5838 -93.9603 -29.8671 4.88726 -45.5962 1.78333 0.0940046 TIMING: 47380000 CPU: 80595.9, 0.00928255/step Wall: 80595.9, 0.00928255/step, 6.75563 hours remaining, 3932.718750 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: 47380000 1931.8317 10447.6822 6856.3117 87.1540 -81765.9313 931.8104 0.0000 0.0000 24546.8912 -36964.2502 311.9451 -61511.1414 -36790.0519 309.9086 -23.1259 0.5931 352219.0653 8.0168 7.4549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47380000 LDB: ============= START OF LOAD BALANCING ============== 80599.3 LDB: ============== END OF LOAD BALANCING =============== 80599.3 LDB: =============== DONE WITH MIGRATION ================ 80599.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80599.7 LDB: Largest compute 3083 load 0.045270 is 13.7% of average load 0.329606 LDB: Average compute 0.011214 is 3.4% of average load 0.329606 LDB: TIME 80599.7 LOAD: AVG 0.329606 MAX 0.367681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80599.7 LOAD: AVG 0.329606 MAX 0.367681 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80599.7 LOAD: AVG 0.329606 MAX 0.34745 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80599.7 LDB: =============== DONE WITH MIGRATION ================ 80599.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47380500 -353.692 -21.8654 -78.0513 -21.8654 -38.8729 -168.52 -78.0513 -168.52 -349.854 GPRESSURE: 47380500 -417.271 103.987 -51.7261 71.5891 20.1725 -11.7727 -132.513 -185.824 -310.107 PRESSAVG: 47380500 2.32564 -35.5158 -8.19884 -35.5158 -15.7399 -3.97388 -8.19884 -3.97388 -9.64983 GPRESSAVG: 47380500 1.37212 -36.0265 -7.9333 -36.8582 -14.6173 -4.58433 -6.93174 -1.88625 -10.9924 TIMING: 47380500 CPU: 80600.6, 0.0093408/step Wall: 80600.6, 0.0093408/step, 6.79673 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47380500 1963.7027 10477.2455 6881.0535 86.3020 -81556.9571 618.5055 0.0000 0.0000 24477.9493 -37052.1986 311.0690 -61530.1478 -36861.6838 311.3157 -247.4731 -235.7349 350104.4794 -7.6880 -8.0792 PRESSURE: 47381000 226.018 1.06159 306.738 1.06159 -325.35 -95.2381 306.738 -95.2381 2.95487 GPRESSURE: 47381000 226.21 114.348 374.751 -79.8057 -298.598 -247.317 -108.964 24.1694 28.984 PRESSAVG: 47381000 78.28 -27.8131 -9.44961 -27.8131 -102.91 -28.6718 -9.44961 -28.6718 8.54098 GPRESSAVG: 47381000 78.712 -25.2625 -9.06955 -30.0967 -103.875 -28.5033 -12.5268 -30.3452 8.03987 TIMING: 47381000 CPU: 80605.2, 0.00934307/step Wall: 80605.2, 0.00934307/step, 6.79708 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47381000 1934.1787 10410.8644 6839.1966 78.9185 -81505.3474 621.1655 0.0000 0.0000 24406.7480 -37214.2757 310.1641 -61621.0237 -37041.4102 310.3402 -32.1259 -14.4678 349981.6612 -5.3629 -5.7077 PRESSURE: 47381500 -244.357 83.6527 177.973 83.6527 263.364 271.976 177.973 271.976 -214.327 GPRESSURE: 47381500 -277.127 64.6521 136.122 85.1162 277.885 242.417 204.727 343.66 -61.3408 PRESSAVG: 47381500 -18.7831 0.0615566 19.6205 0.0615566 -24.3865 -17.1488 19.6205 -17.1488 22.1409 GPRESSAVG: 47381500 -15.8515 -2.16001 17.77 0.990092 -23.4477 -18.2094 21.8266 -17.2257 21.2856 TIMING: 47381500 CPU: 80609.9, 0.00932815/step Wall: 80609.9, 0.00932815/step, 6.78493 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47381500 1928.9504 10523.1775 6858.5526 87.9119 -81645.6772 686.4574 0.0000 0.0000 24481.0277 -37079.5997 311.1081 -61560.6275 -36903.6319 309.9672 -65.1068 -20.1942 350585.6433 -7.0096 -6.0045 LDB: ============= START OF LOAD BALANCING ============== 80614.2 LDB: ============== END OF LOAD BALANCING =============== 80614.2 LDB: =============== DONE WITH MIGRATION ================ 80614.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80614.6 LDB: Largest compute 798 load 0.045777 is 13.9% of average load 0.329431 LDB: Average compute 0.011213 is 3.4% of average load 0.329431 LDB: TIME 80614.6 LOAD: AVG 0.329431 MAX 0.358108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80614.6 LOAD: AVG 0.329431 MAX 0.358108 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80614.6 LOAD: AVG 0.329431 MAX 0.347199 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80614.6 LDB: =============== DONE WITH MIGRATION ================ 80614.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47382000 -440.741 -65.3798 157.123 -65.3798 169.53 12.2183 157.123 12.2183 -268.717 GPRESSURE: 47382000 -425.777 167.203 116.762 -176.135 187.289 80.8891 174.913 92.95 -245.924 PRESSAVG: 47382000 43.2036 -69.1983 22.5916 -69.1983 13.7555 18.7601 22.5916 18.7601 4.56484 GPRESSAVG: 47382000 43.7114 -66.9228 24.1265 -68.5927 13.132 19.0211 22.4106 18.3467 5.34489 TIMING: 47382000 CPU: 80614.6, 0.00931019/step Wall: 80614.6, 0.00931019/step, 6.77058 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47382000 1935.8419 10495.4731 6940.8139 94.6036 -81585.4950 694.0447 0.0000 0.0000 24596.4641 -36828.2537 312.5751 -61424.7178 -36647.7084 311.8607 -179.9761 -161.4704 351035.9337 20.5080 20.7294 PRESSURE: 47382500 118.935 66.8765 151.824 66.8765 -64.3582 228.572 151.824 228.572 75.5182 GPRESSURE: 47382500 146.789 137.504 30.3723 -25.0985 50.4989 114.824 129.141 114.083 43.1534 PRESSAVG: 47382500 36.6281 -22.1542 -2.334 -22.1542 -17.2492 -46.6799 -2.334 -46.6799 5.32112 GPRESSAVG: 47382500 36.1603 -23.3075 -2.39408 -22.6553 -17.6997 -46.9674 -1.48969 -47.9698 5.26122 TIMING: 47382500 CPU: 80619.2, 0.00929493/step Wall: 80619.2, 0.00929493/step, 6.75819 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47382500 1926.9766 10373.3277 6906.1683 86.4430 -81706.2562 767.3525 0.0000 0.0000 24442.6749 -37203.3131 310.6207 -61645.9880 -37016.2012 310.7166 43.3650 80.1471 350148.7915 8.2333 7.9073 PRESSURE: 47383000 74.1523 244.178 50.0957 244.178 56.1982 354.811 50.0957 354.811 33.9194 GPRESSURE: 47383000 149.134 278.934 -57.6213 316.595 -94.6396 289.7 39.6254 369.277 115.688 PRESSAVG: 47383000 40.4443 -8.9336 26.5826 -8.9336 -43.6325 -48.1011 26.5826 -48.1011 -9.36428 GPRESSAVG: 47383000 39.3047 -10.8394 24.6708 -8.75196 -42.9058 -48.9257 26.5104 -46.0575 -9.73847 TIMING: 47383000 CPU: 80623.9, 0.00928989/step Wall: 80623.9, 0.00928989/step, 6.75324 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47383000 1962.1876 10542.3711 6862.8781 97.8898 -81572.8533 709.1692 0.0000 0.0000 24533.4770 -36864.8805 311.7746 -61398.3576 -36694.4547 310.8656 54.7566 56.7273 349756.1580 -4.1842 -4.4465 LDB: ============= START OF LOAD BALANCING ============== 80629.1 LDB: ============== END OF LOAD BALANCING =============== 80629.1 LDB: =============== DONE WITH MIGRATION ================ 80629.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80629.5 LDB: Largest compute 798 load 0.045478 is 13.7% of average load 0.331817 LDB: Average compute 0.011284 is 3.4% of average load 0.331817 LDB: TIME 80629.5 LOAD: AVG 0.331817 MAX 0.358254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80629.5 LOAD: AVG 0.331817 MAX 0.358254 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80629.5 LOAD: AVG 0.331817 MAX 0.349729 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80629.5 LDB: =============== DONE WITH MIGRATION ================ 80629.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47383500 -498.368 245.306 156.857 245.306 -541.353 359.843 156.857 359.843 -30.7983 GPRESSURE: 47383500 -505.622 308.316 -34.0643 130.749 -446.72 363.094 44.4049 238.76 -74.1064 PRESSAVG: 47383500 34.9707 41.618 13.7272 41.618 28.2639 -36.0635 13.7272 -36.0635 16.6579 GPRESSAVG: 47383500 34.5695 40.2946 14.3537 42.951 29.8894 -35.5117 12.3008 -34.9172 16.5109 TIMING: 47383500 CPU: 80628.5, 0.00938251/step Wall: 80628.5, 0.00938251/step, 6.81926 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47383500 1915.6798 10494.9664 6869.4462 90.1857 -81406.7525 530.7179 0.0000 0.0000 24371.0391 -37134.7174 309.7103 -61505.7565 -36955.5341 311.7688 -356.8398 -342.1494 350212.7034 26.6308 26.9900 PRESSURE: 47384000 -206.446 318.931 -19.4539 318.931 -902.58 -95.4381 -19.4539 -95.4381 -220.209 GPRESSURE: 47384000 -193.374 326.544 9.5446 280.861 -789.623 -25.6633 43.4095 -26.8403 -275.091 PRESSAVG: 47384000 -28.8545 36.5739 -22.9746 36.5739 57.0684 -53.0911 -22.9746 -53.0911 -4.4157 GPRESSAVG: 47384000 -26.9704 37.0553 -22.9084 36.2303 56.1224 -54.8092 -24.9671 -53.406 -4.16994 TIMING: 47384000 CPU: 80633.2, 0.0092633/step Wall: 80633.2, 0.00926331/step, 6.73134 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47384000 1924.5024 10402.8517 6868.0733 102.0309 -81346.1084 579.4242 0.0000 0.0000 24508.1013 -36961.1246 311.4521 -61469.2259 -36774.9714 310.6630 -443.0780 -419.3628 349852.7270 7.9327 8.3273 PRESSURE: 47384500 -284.88 44.7843 222.811 44.7843 -286.012 -355.954 222.811 -355.954 -305.21 GPRESSURE: 47384500 -375.572 5.71089 173.381 169.155 -277.453 -315.257 47.6077 -178.348 -238.859 PRESSAVG: 47384500 -27.1362 7.49524 3.17701 7.49524 48.2835 -40.4352 3.17701 -40.4352 -17.1467 GPRESSAVG: 47384500 -28.5084 8.0085 3.11799 7.3524 48.6886 -40.1217 1.09525 -39.7005 -18.7507 TIMING: 47384500 CPU: 80637.8, 0.00925648/step Wall: 80637.8, 0.00925648/step, 6.72509 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47384500 1943.2750 10393.9513 6896.5894 105.0261 -81526.0597 633.9678 0.0000 0.0000 24429.4371 -37123.8131 310.4525 -61553.2502 -36936.2541 310.4565 -292.0341 -297.2946 349755.0734 1.3336 0.4765 LDB: ============= START OF LOAD BALANCING ============== 80644 LDB: ============== END OF LOAD BALANCING =============== 80644 LDB: =============== DONE WITH MIGRATION ================ 80644 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80644.4 LDB: Largest compute 3083 load 0.047888 is 14.5% of average load 0.330166 LDB: Average compute 0.011196 is 3.4% of average load 0.330166 LDB: TIME 80644.4 LOAD: AVG 0.330166 MAX 0.3581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80644.4 LOAD: AVG 0.330166 MAX 0.3581 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80644.4 LOAD: AVG 0.330166 MAX 0.347939 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80644.4 LDB: =============== DONE WITH MIGRATION ================ 80644.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47385000 WRITING COORDINATES TO RESTART FILE AT STEP 47385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47385000 51.8458 -488.727 104.021 -488.727 -247.378 -44.7864 104.021 -44.7864 11.8445 GPRESSURE: 47385000 19.4203 -376.41 172.223 -524.25 -153.073 -124.769 -73.1678 -134.851 -29.8019 PRESSAVG: 47385000 4.47976 -56.5449 -30.8299 -56.5449 -30.7106 7.54096 -30.8299 7.54096 -5.18887 GPRESSAVG: 47385000 3.07047 -56.8028 -30.8552 -56.5653 -30.6825 7.79464 -32.1938 5.61091 -5.26351 TIMING: 47385000 CPU: 80642.5, 0.00940444/step Wall: 80642.5, 0.00940444/step, 6.83128 hours remaining, 3932.718750 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: 47385000 1937.0614 10370.4722 6883.1577 79.3276 -81668.3801 925.8954 0.0000 0.0000 24467.4602 -37005.0056 310.9357 -61472.4657 -36823.9497 309.9174 -61.2292 -54.4847 351300.5778 -10.4732 -10.9585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47385000 PRESSURE: 47385500 265.638 -325.962 82.8467 -325.962 62.2365 323.361 82.8467 323.361 101.283 GPRESSURE: 47385500 316.745 -227.137 33.9563 -490.574 27.1601 232.802 110.064 220.928 133.264 PRESSAVG: 47385500 25.3693 -17.0458 22.8456 -17.0458 0.645599 12.2519 22.8456 12.2519 5.7092 GPRESSAVG: 47385500 26.0043 -20.0614 22.4455 -19.791 -0.5138 12.1615 21.4945 13.9937 4.59643 TIMING: 47385500 CPU: 80647.2, 0.00927942/step Wall: 80647.2, 0.00927942/step, 6.73918 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47385500 1868.9050 10312.0420 6930.8739 93.3834 -81636.4713 793.9625 0.0000 0.0000 24668.7155 -36968.5889 313.4932 -61637.3044 -36778.8461 309.5834 143.0526 159.0564 349888.7389 10.5747 10.0290 PRESSURE: 47386000 -27.9358 -200.959 -449.147 -200.959 64.2211 256.41 -449.147 256.41 426.916 GPRESSURE: 47386000 45.7642 13.9119 -486.311 -229.926 158.237 305.617 -150.583 311.426 306.24 PRESSAVG: 47386000 18.2433 -0.272445 -28.5883 -0.272445 22.4435 10.0265 -28.5883 10.0265 -18.4658 GPRESSAVG: 47386000 17.117 0.508523 -29.2779 -1.11118 23.7814 10.2731 -27.2356 8.43752 -19.4149 TIMING: 47386000 CPU: 80651.8, 0.0093013/step Wall: 80651.8, 0.0093013/step, 6.75378 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47386000 1829.1577 10523.2566 6907.7848 95.3656 -81626.9262 780.2024 0.0000 0.0000 24177.0891 -37314.0700 307.2456 -61491.1591 -37134.3368 309.6320 154.4004 170.0802 350529.9489 7.4070 7.1611 PRESSURE: 47386500 -202.213 -311.118 -145.355 -311.118 -132.571 -362.162 -145.355 -362.162 -142.259 GPRESSURE: 47386500 -127.284 -44.3036 -147.834 -353.717 -84.1034 -194.897 -74.07 -454.345 -216.562 PRESSAVG: 47386500 -21.8055 -45.5551 17.1222 -45.5551 -34.4901 41.8664 17.1222 41.8664 -26.7038 GPRESSAVG: 47386500 -21.4294 -46.2485 17.3139 -45.9155 -36.5129 40.022 15.1069 44.5421 -27.1468 TIMING: 47386500 CPU: 80656.4, 0.00926585/step Wall: 80656.4, 0.00926585/step, 6.72675 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47386500 1886.2865 10441.6335 6885.7921 108.0243 -81721.9413 700.8685 0.0000 0.0000 24473.0275 -37226.3089 311.0064 -61699.3364 -37051.3024 309.5058 -159.0142 -142.6497 350976.5018 -27.6665 -28.3630 LDB: ============= START OF LOAD BALANCING ============== 80658.9 LDB: ============== END OF LOAD BALANCING =============== 80658.9 LDB: =============== DONE WITH MIGRATION ================ 80658.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80659.3 LDB: Largest compute 3084 load 0.046434 is 14.1% of average load 0.329240 LDB: Average compute 0.011173 is 3.4% of average load 0.329240 LDB: TIME 80659.3 LOAD: AVG 0.32924 MAX 0.357427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80659.3 LOAD: AVG 0.32924 MAX 0.357427 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80659.3 LOAD: AVG 0.32924 MAX 0.347015 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80659.3 LDB: =============== DONE WITH MIGRATION ================ 80659.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47387000 -194.385 205.207 -229.901 205.207 -358.659 -190.948 -229.901 -190.948 180.165 GPRESSURE: 47387000 -69.2602 224.166 -151.086 104.887 -435.931 -99.6861 -248.903 -149.497 131.351 PRESSAVG: 47387000 4.84992 -9.56875 10.0527 -9.56874 26.5309 12.7068 10.0527 12.7068 -27.5926 GPRESSAVG: 47387000 5.49819 -10.2322 10.9611 -8.23113 26.9697 12.1545 7.87377 11.8371 -27.6835 TIMING: 47387000 CPU: 80661.1, 0.00929254/step Wall: 80661.1, 0.00929255/step, 6.74484 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47387000 1832.0860 10386.6380 6885.5777 95.0103 -81297.8389 573.5620 0.0000 0.0000 24326.8977 -37198.0672 309.1494 -61524.9650 -37010.0117 308.8723 -124.2928 -124.6136 349658.8151 1.2627 1.5948 PRESSURE: 47387500 514.026 -135.155 17.8638 -135.155 155.922 -196.781 17.8638 -196.781 325.757 GPRESSURE: 47387500 581.192 142.267 102.696 -235.85 315.467 -361.881 186.124 -215.519 199.443 PRESSAVG: 47387500 -13.3049 89.6679 -6.8223 89.6679 61.1463 16.2542 -6.8223 16.2542 -14.8938 GPRESSAVG: 47387500 -12.6722 88.25 -6.38458 88.5967 62.547 17.4415 -6.03412 15.7565 -15.6586 TIMING: 47387500 CPU: 80665.7, 0.00933061/step Wall: 80665.7, 0.00933061/step, 6.77117 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47387500 1888.1767 10470.7165 6906.1755 84.9800 -81344.5110 656.3880 0.0000 0.0000 24470.0135 -36868.0609 310.9681 -61338.0744 -36680.3488 309.7287 331.9014 365.3674 348990.4482 10.9826 11.4054 PRESSURE: 47388000 -438.236 -72.7328 177.402 -72.7328 104.064 -161.223 177.402 -161.223 349.05 GPRESSURE: 47388000 -288.701 -80.0969 217.956 -51.627 106.552 -181.717 272.912 -132.712 237.371 PRESSAVG: 47388000 -45.0671 -1.08216 30.0687 -1.08216 33.3811 17.5392 30.0687 17.5392 3.43159 GPRESSAVG: 47388000 -43.8579 -1.16252 30.0494 -0.233635 33.4118 17.8926 31.3318 19.2535 2.66733 TIMING: 47388000 CPU: 80670.4, 0.00928681/step Wall: 80670.4, 0.00928681/step, 6.7381 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47388000 1954.0403 10525.3176 6858.1207 86.8759 -81440.2229 680.1331 0.0000 0.0000 24369.0565 -36966.6788 309.6851 -61335.7353 -36789.0822 309.9475 4.9595 18.4075 351608.8599 -2.7515 -2.5929 LDB: ============= START OF LOAD BALANCING ============== 80673.8 LDB: ============== END OF LOAD BALANCING =============== 80673.8 LDB: =============== DONE WITH MIGRATION ================ 80673.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80674.2 LDB: Largest compute 454 load 0.046508 is 14.1% of average load 0.328825 LDB: Average compute 0.011166 is 3.4% of average load 0.328825 LDB: TIME 80674.2 LOAD: AVG 0.328825 MAX 0.352384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80674.2 LOAD: AVG 0.328825 MAX 0.352384 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80674.2 LOAD: AVG 0.328825 MAX 0.346568 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80674.2 LDB: =============== DONE WITH MIGRATION ================ 80674.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47388500 12.5836 -71.6657 -416.965 -71.6657 390.618 100.146 -416.965 100.146 -791.535 GPRESSURE: 47388500 -125.861 -305.358 -361.222 -118.026 360.609 147.768 -394.345 280.413 -607.299 PRESSAVG: 47388500 57.0839 -12.8138 43.9853 -12.8138 -13.3944 42.1174 43.9853 42.1174 -8.91594 GPRESSAVG: 47388500 55.7587 -12.8175 43.5747 -11.3351 -15.3518 40.5008 42.4185 40.507 -8.65099 TIMING: 47388500 CPU: 80675, 0.00928561/step Wall: 80675, 0.00928561/step, 6.73594 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47388500 1924.1803 10468.6300 6886.4335 87.6531 -81373.1314 647.6134 0.0000 0.0000 24294.6535 -37063.9677 308.7396 -61358.6211 -36892.5840 311.0104 -129.4444 -124.1837 350538.0802 11.5912 10.5853 PRESSURE: 47389000 -85.3594 -395.575 -205.436 -395.575 -687.241 312.359 -205.436 312.359 76.0347 GPRESSURE: 47389000 -144.322 -346.651 -136.246 -511.096 -649.417 259.339 -169.725 123.78 155.598 PRESSAVG: 47389000 66.8892 -44.2513 -33.2412 -44.2513 -9.27762 11.5638 -33.2412 11.5638 4.47299 GPRESSAVG: 47389000 69.2342 -45.2006 -32.1982 -45.7861 -9.79025 11.4061 -33.7759 13.8836 4.78183 TIMING: 47389000 CPU: 80679.7, 0.00925611/step Wall: 80679.7, 0.00925611/step, 6.71325 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47389000 1868.1377 10477.4485 6911.5248 96.4487 -81306.2202 603.8737 0.0000 0.0000 24463.7246 -36885.0623 310.8882 -61348.7869 -36700.5657 310.3805 -232.1884 -212.7138 350888.0862 20.6949 21.4086 PRESSURE: 47389500 7.21146 40.8677 -116.24 40.8677 187.58 -133.584 -116.24 -133.584 267.411 GPRESSURE: 47389500 1.52894 -68.4311 -160.267 57.8696 256.044 -287.742 -54.111 -121.633 239.481 PRESSAVG: 47389500 61.9786 -62.523 -13.72 -62.523 -111.955 3.44424 -13.72 3.44424 -10.363 GPRESSAVG: 47389500 60.4757 -63.1183 -15.276 -60.6104 -112.284 3.93283 -11.7435 5.08084 -10.2529 TIMING: 47389500 CPU: 80684.3, 0.00928864/step Wall: 80684.3, 0.00928864/step, 6.73555 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47389500 1872.7025 10448.8803 6935.6538 88.4390 -81566.1997 748.7520 0.0000 0.0000 24366.9337 -37104.8384 309.6582 -61471.7721 -36936.6765 310.6889 154.0675 165.6848 348977.3214 -20.1130 -20.6870 LDB: ============= START OF LOAD BALANCING ============== 80688.6 LDB: ============== END OF LOAD BALANCING =============== 80688.6 LDB: =============== DONE WITH MIGRATION ================ 80688.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80689 LDB: Largest compute 1084 load 0.044208 is 13.4% of average load 0.329599 LDB: Average compute 0.011220 is 3.4% of average load 0.329599 LDB: TIME 80689 LOAD: AVG 0.329599 MAX 0.354682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80689 LOAD: AVG 0.329599 MAX 0.354682 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80689 LOAD: AVG 0.329599 MAX 0.347163 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80689 LDB: =============== DONE WITH MIGRATION ================ 80689 Info: useSync: 1 useProxySync: 0 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 -491.214 -26.082 275.625 -26.082 -651.023 314.61 275.625 314.61 75.3075 GPRESSURE: 47390000 -436.461 -21.4909 178.079 -227.845 -581.775 455.712 223.522 252.704 42.1765 PRESSAVG: 47390000 -12.7354 -51.2556 -62.912 -51.2556 -40.2033 22.8114 -62.912 22.8114 34.0577 GPRESSAVG: 47390000 -11.8108 -48.2347 -61.8457 -53.5107 -39.9532 23.1427 -62.3422 23.0024 33.8687 TIMING: 47390000 CPU: 80689, 0.00934724/step Wall: 80689, 0.00934724/step, 6.77675 hours remaining, 3932.718750 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: 47390000 1864.5636 10366.1068 6900.8745 98.5504 -81424.2477 610.9642 0.0000 0.0000 24594.8890 -36988.2992 312.5551 -61583.1882 -36802.5717 310.6294 -355.6432 -325.3530 350511.2819 -6.2936 -5.9651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47390000 PRESSURE: 47390500 158.346 -153.199 28.393 -153.199 310.872 35.1954 28.393 35.1954 -165.988 GPRESSURE: 47390500 249.529 -272.113 77.3643 62.0932 243.449 150.919 -212.776 -134.945 -139.977 PRESSAVG: 47390500 21.757 -45.4093 -1.86533 -45.4093 -20.2981 28.0202 -1.86533 28.0202 -4.69131 GPRESSAVG: 47390500 20.7615 -44.1351 -2.27998 -44.112 -20.7124 28.9634 -1.93436 26.288 -3.45647 TIMING: 47390500 CPU: 80693.6, 0.00930586/step Wall: 80693.6, 0.00930586/step, 6.74546 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47390500 1904.8015 10539.8646 6851.4997 94.4976 -81428.7169 689.8852 0.0000 0.0000 24517.0313 -36831.1370 311.5656 -61348.1683 -36660.1213 310.8516 101.0768 117.6670 350595.9309 -1.0775 -1.1358 PRESSURE: 47391000 -617.344 -187.514 -164.379 -187.514 -212.17 175.232 -164.379 175.232 192.256 GPRESSURE: 47391000 -323.521 -91.1648 -16.3447 -179.009 -213.142 235.076 2.15324 288.252 -28.5473 PRESSAVG: 47391000 61.283 -46.1304 -45.8217 -46.1304 -23.2381 65.3196 -45.8217 65.3196 22.284 GPRESSAVG: 47391000 61.8097 -46.2473 -44.4605 -45.7287 -20.9222 64.5336 -43.9404 66.9469 21.9917 TIMING: 47391000 CPU: 80698.3, 0.0092951/step Wall: 80698.3, 0.0092951/step, 6.73637 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47391000 1949.4838 10511.2575 6849.8165 93.9349 -81269.7261 546.3445 0.0000 0.0000 24249.5343 -37069.3545 308.1662 -61318.8888 -36896.2577 311.2363 -212.4198 -188.4035 348968.4840 20.1096 20.9597 LDB: ============= START OF LOAD BALANCING ============== 80703.5 LDB: ============== END OF LOAD BALANCING =============== 80703.5 LDB: =============== DONE WITH MIGRATION ================ 80703.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80703.9 LDB: Largest compute 3083 load 0.045384 is 13.7% of average load 0.330116 LDB: Average compute 0.011234 is 3.4% of average load 0.330116 LDB: TIME 80703.9 LOAD: AVG 0.330116 MAX 0.352818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80703.9 LOAD: AVG 0.330116 MAX 0.352818 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80703.9 LOAD: AVG 0.330116 MAX 0.347869 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80703.9 LDB: =============== DONE WITH MIGRATION ================ 80703.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47391500 -608.892 -317.708 6.76641 -317.708 -170.603 5.66471 6.76641 5.66471 -517.226 GPRESSURE: 47391500 -681.045 -238.647 -17.3577 -377.717 -95.381 55.2744 -61.2055 127.14 -462.341 PRESSAVG: 47391500 -42.4306 -27.6048 47.8592 -27.6048 -2.65954 48.8004 47.8592 48.8004 -13.9197 GPRESSAVG: 47391500 -43.0036 -27.0819 47.5382 -29.1568 -3.17161 48.6751 47.0808 49.8185 -13.5855 TIMING: 47391500 CPU: 80702.9, 0.00929462/step Wall: 80702.9, 0.00929461/step, 6.73472 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47391500 1887.6969 10471.7349 6846.1264 100.3214 -81488.4565 645.2599 0.0000 0.0000 24341.1704 -37196.1468 309.3308 -61537.3172 -37013.0335 310.0708 -432.2403 -412.9222 349588.1073 -19.6700 -19.9202 PRESSURE: 47392000 -243.598 -458.904 -23.7131 -458.904 -138.157 -79.7214 -23.7131 -79.7214 110.209 GPRESSURE: 47392000 -298.579 -543.885 -107.396 -498.268 -63.7328 127.864 17.8449 61.2684 150.017 PRESSAVG: 47392000 -9.8431 -45.1627 34.4975 -45.1627 -46.1132 35.0422 34.4975 35.0422 -13.1592 GPRESSAVG: 47392000 -9.4343 -43.3574 33.0691 -44.4719 -46.3728 35.6166 35.8715 36.6275 -11.038 TIMING: 47392000 CPU: 80707.6, 0.00927941/step Wall: 80707.6, 0.00927941/step, 6.72242 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47392000 1915.5809 10354.9980 6903.0671 88.1938 -81407.0673 621.6566 0.0000 0.0000 24562.7972 -36960.7737 312.1472 -61523.5708 -36779.1251 311.1272 -90.5156 -70.7651 351181.4798 -23.0385 -22.2817 PRESSURE: 47392500 -513.389 -229.077 102.666 -229.077 -149.749 22.578 102.666 22.578 -221.596 GPRESSURE: 47392500 -424.892 -166.865 12.6993 -205.448 -107.111 -59.4107 137.786 -114.69 -291.361 PRESSAVG: 47392500 -23.1227 -39.5973 39.9918 -39.5973 -23.5379 11.205 39.9918 11.205 -33.6316 GPRESSAVG: 47392500 -22.6792 -40.5035 39.8372 -39.8897 -23.2985 11.7007 39.0883 9.95709 -34.2324 TIMING: 47392500 CPU: 80712.2, 0.00927466/step Wall: 80712.2, 0.00927466/step, 6.71769 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47392500 1963.3377 10463.5611 6922.0799 91.7271 -81301.8923 549.9706 0.0000 0.0000 24361.4961 -36949.7198 309.5891 -61311.2159 -36774.3890 310.5864 -294.9110 -274.4547 349965.1427 -26.7641 -26.7367 LDB: ============= START OF LOAD BALANCING ============== 80718.4 LDB: ============== END OF LOAD BALANCING =============== 80718.4 LDB: =============== DONE WITH MIGRATION ================ 80718.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80718.8 LDB: Largest compute 3083 load 0.045764 is 13.9% of average load 0.330313 LDB: Average compute 0.011282 is 3.4% of average load 0.330313 LDB: TIME 80718.8 LOAD: AVG 0.330313 MAX 0.353498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80718.8 LOAD: AVG 0.330313 MAX 0.353498 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80718.8 LOAD: AVG 0.330313 MAX 0.347804 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80718.8 LDB: =============== DONE WITH MIGRATION ================ 80718.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47393000 70.7126 126.739 294.735 126.739 -286.941 32.0071 294.735 32.0071 -452.615 GPRESSURE: 47393000 142.566 83.7144 268.251 201.137 -226.531 15.021 232.501 51.514 -545.883 PRESSAVG: 47393000 36.0139 -20.5338 64.6908 -20.5338 -35.325 28.1552 64.6908 28.1552 -16.0517 GPRESSAVG: 47393000 36.5549 -21.0261 65.3367 -21.7272 -33.0651 27.8182 64.8748 26.9083 -15.7064 TIMING: 47393000 CPU: 80716.9, 0.00934632/step Wall: 80716.9, 0.00934632/step, 6.76829 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47393000 1912.4434 10428.8782 6868.5399 79.7948 -81576.4084 562.4761 0.0000 0.0000 24414.6629 -37309.6131 310.2647 -61724.2761 -37137.6089 310.2180 -222.9478 -209.9494 348440.4517 -5.1209 -4.0722 PRESSURE: 47393500 78.9168 110.789 53.4004 110.789 511.917 56.7867 53.4004 56.7867 134.906 GPRESSURE: 47393500 10.9662 -83.9403 -0.266667 234.559 685.625 192.311 108.816 59.0557 65.4754 PRESSAVG: 47393500 2.58911 -66.669 -44.9584 -66.669 16.6297 -30.0885 -44.9584 -30.0885 -16.1388 GPRESSAVG: 47393500 2.7456 -65.1353 -47.1202 -67.6553 15.7879 -28.3408 -45.804 -30.3139 -15.978 TIMING: 47393500 CPU: 80721.5, 0.00929466/step Wall: 80721.5, 0.00929467/step, 6.7296 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47393500 1986.2241 10464.3651 6915.3688 86.7611 -81669.0287 712.2651 0.0000 0.0000 24668.8088 -36835.2357 313.4944 -61504.0445 -36653.9663 310.1366 241.9133 254.0222 348946.0484 1.0267 0.8518 PRESSURE: 47394000 393.825 -159.002 -67.6556 -159.002 226.359 -7.41893 -67.6556 -7.41893 296 GPRESSURE: 47394000 529.817 11.3529 70.1676 -159.725 191.756 21.1859 67.3589 69.3625 203.311 PRESSAVG: 47394000 -66.2836 54.6512 18.8958 54.6512 72.7136 7.50169 18.8958 7.50169 7.92985 GPRESSAVG: 47394000 -64.9473 55.105 19.2271 54.5211 73.4211 6.20284 19.2494 7.90017 7.22917 TIMING: 47394000 CPU: 80726.2, 0.0092665/step Wall: 80726.2, 0.0092665/step, 6.70791 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47394000 1898.7752 10497.4405 6854.3771 87.1430 -81454.8639 625.1092 0.0000 0.0000 24609.1968 -36882.8220 312.7369 -61492.0188 -36705.2523 311.4003 305.3943 308.2950 349753.5419 4.7866 5.2343 PRESSURE: 47394500 264.564 -41.4234 -342.001 -41.4234 355.822 -143.371 -342.001 -143.371 553.36 GPRESSURE: 47394500 328.645 6.64017 -38.6704 -123.534 395.069 37.3108 -99.462 -49.1589 489.139 PRESSAVG: 47394500 34.0728 -64.9351 -41.4018 -64.9351 13.841 -24.7588 -41.4018 -24.7588 -8.73275 GPRESSAVG: 47394500 34.1882 -64.842 -40.9015 -66.8257 11.8961 -24.1923 -39.3727 -24.9131 -11.0813 TIMING: 47394500 CPU: 80730.8, 0.00937955/step Wall: 80730.8, 0.00937955/step, 6.78845 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47394500 1850.7534 10481.5421 6898.6071 89.1456 -81304.5646 602.4539 0.0000 0.0000 24453.3855 -36928.6769 310.7568 -61382.0624 -36751.8981 310.8218 391.2485 404.2841 348993.9069 13.0603 11.6677 LDB: ============= START OF LOAD BALANCING ============== 80733.3 LDB: ============== END OF LOAD BALANCING =============== 80733.3 LDB: =============== DONE WITH MIGRATION ================ 80733.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80733.7 LDB: Largest compute 3084 load 0.045487 is 13.8% of average load 0.329600 LDB: Average compute 0.011224 is 3.4% of average load 0.329600 LDB: TIME 80733.7 LOAD: AVG 0.3296 MAX 0.359226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80733.7 LOAD: AVG 0.3296 MAX 0.359226 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80733.7 LOAD: AVG 0.3296 MAX 0.34725 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80733.7 LDB: =============== DONE WITH MIGRATION ================ 80733.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47395000 WRITING COORDINATES TO RESTART FILE AT STEP 47395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47395000 210.784 -182.358 -5.35826 -182.358 366.089 -286.779 -5.35826 -286.779 15.3602 GPRESSURE: 47395000 343.499 -318.991 -103.396 -167.199 275.772 -242.811 -105.667 -198.754 83.8603 PRESSAVG: 47395000 14.8492 25.1074 -36.9673 25.1074 21.8285 -24.1831 -36.9673 -24.1831 17.0602 GPRESSAVG: 47395000 16.6373 26.0645 -35.7208 26.341 21.3025 -24.2658 -39.4271 -24.8521 17.0171 TIMING: 47395000 CPU: 80735.6, 0.00941547/step Wall: 80735.6, 0.00941548/step, 6.81314 hours remaining, 3932.718750 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: 47395000 1935.6580 10486.6167 6848.9710 91.6241 -81401.1618 669.8498 0.0000 0.0000 24428.5809 -36939.8614 310.4416 -61368.4423 -36762.0315 310.9878 197.4111 234.3772 350288.9168 17.9126 18.3189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47395000 PRESSURE: 47395500 147.368 -77.662 -121.339 -77.662 238.172 146.656 -121.339 146.656 751.829 GPRESSURE: 47395500 244.568 -208.177 -40.4201 -105.108 305.886 152.638 -58.8942 79.706 711.103 PRESSAVG: 47395500 -63.2954 5.00978 -0.300457 5.00978 88.0369 -20.8057 -0.300457 -20.8057 24.1752 GPRESSAVG: 47395500 -62.5958 5.6234 -0.205665 5.89422 88.3989 -22.5799 1.0808 -19.1218 24.9805 TIMING: 47395500 CPU: 80740.2, 0.00924233/step Wall: 80740.2, 0.00924233/step, 6.68657 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47395500 1907.4221 10480.2954 6917.2110 89.3319 -81843.0054 952.8947 0.0000 0.0000 24520.0827 -36975.7677 311.6044 -61495.8504 -36786.0432 310.6400 379.1231 420.5190 348495.4729 16.3056 16.9278 PRESSURE: 47396000 182.619 -27.3649 330.879 -27.3649 -367.221 123.777 330.879 123.777 203.892 GPRESSURE: 47396000 159.312 -67.5237 321.298 -117.569 -239.556 62.0507 124.858 25.797 214.789 PRESSAVG: 47396000 58.3913 19.7002 26.7288 19.7002 27.2009 -3.28172 26.7288 -3.28172 -8.98981 GPRESSAVG: 47396000 59.1737 19.7325 26.9367 18.9228 25.9768 -4.21008 27.2156 -1.95765 -8.70949 TIMING: 47396000 CPU: 80744.8, 0.00931008/step Wall: 80744.8, 0.00931008/step, 6.73429 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47396000 1924.2328 10412.6813 6918.9643 79.8234 -81190.5131 495.6836 0.0000 0.0000 24260.6647 -37098.4629 308.3077 -61359.1276 -36929.2680 310.4156 6.4298 44.8484 350216.9041 25.5341 25.4803 LDB: ============= START OF LOAD BALANCING ============== 80748.2 LDB: ============== END OF LOAD BALANCING =============== 80748.2 LDB: =============== DONE WITH MIGRATION ================ 80748.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80748.6 LDB: Largest compute 3084 load 0.046144 is 14.0% of average load 0.328724 LDB: Average compute 0.011227 is 3.4% of average load 0.328724 LDB: TIME 80748.6 LOAD: AVG 0.328724 MAX 0.357516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80748.6 LOAD: AVG 0.328724 MAX 0.357516 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80748.6 LOAD: AVG 0.328724 MAX 0.345671 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80748.6 LDB: =============== DONE WITH MIGRATION ================ 80748.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47396500 -129.294 260.824 -48.8447 260.824 55.8242 -147.157 -48.8447 -147.157 604.356 GPRESSURE: 47396500 -19.7692 205.719 60.795 300.167 45.4344 -255.282 38.6085 -303.163 586.804 PRESSAVG: 47396500 40.8577 -27.788 -11.0899 -27.788 -64.5309 -48.6526 -11.0899 -48.6526 5.13599 GPRESSAVG: 47396500 40.4283 -28.1471 -12.0952 -26.2037 -64.2403 -47.4827 -10.4354 -48.8542 5.54731 TIMING: 47396500 CPU: 80749.5, 0.0092758/step Wall: 80749.5, 0.0092758/step, 6.70821 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47396500 1910.1090 10527.8074 6875.7472 96.3782 -81325.7251 612.0318 0.0000 0.0000 24477.8957 -36825.7559 311.0683 -61303.6516 -36637.5253 310.8028 176.9621 204.1563 350539.3772 -6.1791 -6.0882 PRESSURE: 47397000 -122.353 383.142 79.7535 383.142 -199.12 320.742 79.7535 320.742 297.549 GPRESSURE: 47397000 -44.9177 408.183 78.892 395.845 -196.398 230.39 243.765 350.543 275.801 PRESSAVG: 47397000 -27.211 17.1907 5.00653 17.1907 0.817928 72.9375 5.00653 72.9375 -16.3026 GPRESSAVG: 47397000 -27.0194 18.3548 6.42344 17.1356 -0.490556 73.8739 4.36908 74.1827 -16.9707 TIMING: 47397000 CPU: 80754.1, 0.00927945/step Wall: 80754.1, 0.00927945/step, 6.70956 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47397000 1939.8002 10483.6315 6898.4021 81.0336 -81254.2992 564.5462 0.0000 0.0000 24432.7520 -36854.1337 310.4946 -61286.8857 -36671.7518 311.7353 -7.9745 11.4952 350241.4992 -14.2319 -14.8269 PRESSURE: 47397500 48.3719 -49.2648 -288.568 -49.2648 218.857 319.833 -288.568 319.833 1.73801 GPRESSURE: 47397500 43.912 32.3472 -253.06 -83.4717 205.494 283.224 -154.781 235.172 42.2891 PRESSAVG: 47397500 25.4755 -10.409 15.3059 -10.409 30.1919 37.0229 15.3059 37.0229 5.82274 GPRESSAVG: 47397500 24.1276 -10.6021 15.1195 -10.2564 31.3898 34.8737 17.5583 35.8658 6.69946 TIMING: 47397500 CPU: 80758.8, 0.00928944/step Wall: 80758.8, 0.00928944/step, 6.71549 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47397500 1952.7694 10379.3864 6869.4167 95.7438 -81257.7713 457.0872 0.0000 0.0000 24397.7526 -37105.6152 310.0498 -61503.3678 -36926.0738 310.9510 89.6557 97.2316 349501.6645 20.4967 20.7390 LDB: ============= START OF LOAD BALANCING ============== 80763.1 LDB: ============== END OF LOAD BALANCING =============== 80763.1 LDB: =============== DONE WITH MIGRATION ================ 80763.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80763.4 LDB: Largest compute 3084 load 0.048854 is 14.8% of average load 0.329497 LDB: Average compute 0.011215 is 3.4% of average load 0.329497 LDB: TIME 80763.4 LOAD: AVG 0.329497 MAX 0.352792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80763.4 LOAD: AVG 0.329497 MAX 0.352792 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80763.5 LOAD: AVG 0.329497 MAX 0.347011 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80763.5 LDB: =============== DONE WITH MIGRATION ================ 80763.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47398000 -656.776 -66.6247 -87.7324 -66.6247 -46.6709 -199.573 -87.7324 -199.573 -523.027 GPRESSURE: 47398000 -542.395 -36.1635 -114.339 -151.273 -258.758 -329.868 -22.4286 -104.256 -410.755 PRESSAVG: 47398000 -39.3166 -17.1699 -36.377 -17.1699 1.01711 43.6013 -36.377 43.6013 -34.2062 GPRESSAVG: 47398000 -37.6422 -17.011 -34.4246 -19.0406 -0.0707663 44.4013 -37.2087 42.5171 -33.7993 TIMING: 47398000 CPU: 80763.4, 0.0093091/step Wall: 80763.4, 0.0093091/step, 6.72841 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47398000 1922.1024 10528.3389 6882.0232 78.8456 -81280.8450 449.3177 0.0000 0.0000 24460.4869 -36959.7303 310.8471 -61420.2172 -36794.2164 310.7354 -408.8249 -403.9691 350461.8670 -24.1685 -23.8374 PRESSURE: 47398500 -64.9033 282.755 -35.8988 282.755 -348.197 413.38 -35.8988 413.38 84.2744 GPRESSURE: 47398500 -46.9844 104.568 -57.0392 123.92 -207.71 527.127 -69.797 66.8865 -38.2977 PRESSAVG: 47398500 -5.02422 -25.9982 -27.3936 -25.9982 -26.7634 -4.42125 -27.3936 -4.42125 -42.5056 GPRESSAVG: 47398500 -5.53523 -25.9311 -29.2785 -24.6264 -27.5238 -4.76205 -26.624 -2.54927 -42.0513 TIMING: 47398500 CPU: 80768.1, 0.00931972/step Wall: 80768.1, 0.00931972/step, 6.73479 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47398500 1923.2617 10451.2812 6910.4501 92.4826 -81568.2701 618.0417 0.0000 0.0000 24428.7123 -37144.0404 310.4433 -61572.7527 -36970.9734 309.6330 -109.6088 -97.6640 348362.9582 -24.7644 -25.0368 PRESSURE: 47399000 -342.63 428.201 122.9 428.201 -189.889 -9.18019 122.9 -9.18019 -311.883 GPRESSURE: 47399000 -377.179 380.542 282.414 329.857 -192.78 123.938 -109.047 83.2113 -172.908 PRESSAVG: 47399000 18.8773 -6.99233 -2.16828 -6.99233 -49.7785 10.8307 -2.16828 10.8307 13.18 GPRESSAVG: 47399000 17.5011 -6.32886 -0.787455 -7.22219 -48.7779 12.0475 -4.25749 10.1335 12.4065 TIMING: 47399000 CPU: 80772.7, 0.00930816/step Wall: 80772.7, 0.00930816/step, 6.72514 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47399000 1926.0613 10545.8337 6872.2303 98.0962 -81364.4813 321.7499 0.0000 0.0000 24207.7966 -37392.7132 307.6358 -61600.5098 -37225.7037 309.8824 -281.4673 -247.6225 348119.7299 -5.9071 -6.2901 LDB: ============= START OF LOAD BALANCING ============== 80778 LDB: ============== END OF LOAD BALANCING =============== 80778 LDB: =============== DONE WITH MIGRATION ================ 80778 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80778.3 LDB: Largest compute 666 load 0.046041 is 14.0% of average load 0.329468 LDB: Average compute 0.011252 is 3.4% of average load 0.329468 LDB: TIME 80778.4 LOAD: AVG 0.329468 MAX 0.361505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80778.4 LOAD: AVG 0.329468 MAX 0.361505 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80778.4 LOAD: AVG 0.329468 MAX 0.347302 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80778.4 LDB: =============== DONE WITH MIGRATION ================ 80778.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47399500 -569.03 135.622 22.7444 135.622 -871.525 349.823 22.7444 349.823 201.184 GPRESSURE: 47399500 -558.854 106.721 46.0765 70.8039 -787.274 243.165 59.108 515.207 202.32 PRESSAVG: 47399500 -32.0967 -32.9679 12.9275 -32.9679 19.1568 32.8757 12.9275 32.8757 11.8796 GPRESSAVG: 47399500 -32.355 -32.0722 11.9952 -33.6763 19.4093 32.5476 15.3647 32.691 12.7946 TIMING: 47399500 CPU: 80777.4, 0.00933191/step Wall: 80777.4, 0.00933191/step, 6.74101 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47399500 1929.9457 10458.0923 6854.3633 87.4831 -81321.4689 487.6656 0.0000 0.0000 24367.3330 -37136.5859 309.6632 -61503.9189 -36970.7261 309.5053 -413.1237 -381.2692 349438.2981 -0.3534 -0.0504 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 98.5566 43.051 245.76 43.051 310.872 49.6841 245.76 49.6841 293.23 GPRESSURE: 47400000 194.585 29.3499 237.141 -74.2195 262.41 70.319 74.5307 87.7243 311.904 PRESSAVG: 47400000 4.96892 -0.181476 50.7201 -0.181476 12.1707 -34.7783 50.7201 -34.7783 13.1198 GPRESSAVG: 47400000 3.03934 -0.0907776 50.2845 0.312296 11.3825 -35.5974 52.0621 -34.2627 13.3883 TIMING: 47400000 CPU: 80782.1, 0.00936096/step Wall: 80782.1, 0.00936096/step, 6.76069 hours remaining, 3932.718750 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: 47400000 1969.2960 10341.6328 6861.7444 90.3436 -81588.6911 712.0401 0.0000 0.0000 24360.7731 -37252.8611 309.5799 -61613.6342 -37083.1870 309.7044 234.2197 256.2995 349229.0123 10.0865 9.2701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47400000 PRESSURE: 47400500 -392.568 352.95 372.68 352.95 -210.185 -188.595 372.68 -188.595 192.763 GPRESSURE: 47400500 -402.138 302.763 421.781 423.635 -18.692 -234.185 207.003 -86.071 117.794 PRESSAVG: 47400500 25.7523 46.7414 0.296599 46.7414 8.2152 3.05769 0.296599 3.05769 9.65452 GPRESSAVG: 47400500 26.5678 46.8122 -0.766348 46.5435 9.17943 4.34322 0.521596 4.97764 8.2277 TIMING: 47400500 CPU: 80786.7, 0.00932718/step Wall: 80786.7, 0.00932718/step, 6.735 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47400500 1912.4141 10387.1124 6848.3278 100.2963 -81251.7955 401.6477 0.0000 0.0000 24395.3140 -37206.6831 310.0188 -61601.9971 -37020.6282 309.7904 -136.6635 -101.0119 347955.0556 14.5407 14.6583 LDB: ============= START OF LOAD BALANCING ============== 80792.9 LDB: ============== END OF LOAD BALANCING =============== 80792.9 LDB: =============== DONE WITH MIGRATION ================ 80792.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80793.3 LDB: Largest compute 666 load 0.046611 is 14.1% of average load 0.330992 LDB: Average compute 0.011251 is 3.4% of average load 0.330992 LDB: TIME 80793.3 LOAD: AVG 0.330992 MAX 0.356778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80793.3 LOAD: AVG 0.330992 MAX 0.356778 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80793.3 LOAD: AVG 0.330992 MAX 0.348273 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80793.3 LDB: =============== DONE WITH MIGRATION ================ 80793.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47401000 -239.664 -338.061 -59.8229 -338.061 -424.125 -109.437 -59.8229 -109.437 353.739 GPRESSURE: 47401000 -295.148 -346.908 -61.7022 -267.225 -336.906 -16.8201 -23.1784 -161.758 341.282 PRESSAVG: 47401000 10.1064 23.8095 53.3111 23.8095 29.245 -99.3601 53.3111 -99.3601 -14.044 GPRESSAVG: 47401000 10.1591 23.0998 54.893 25.2717 29.3979 -98.7621 52.3794 -100.78 -15.0458 TIMING: 47401000 CPU: 80791.4, 0.00935315/step Wall: 80791.4, 0.00935314/step, 6.75245 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47401000 1898.7374 10394.4451 6835.8803 93.7590 -81568.6344 585.3620 0.0000 0.0000 24455.4085 -37305.0420 310.7825 -61760.4504 -37130.1583 309.1982 -103.3501 -96.9239 349381.8844 8.4358 8.1704 PRESSURE: 47401500 96.0401 -69.5134 413.978 -69.5134 -16.7962 316.685 413.978 316.685 -195.868 GPRESSURE: 47401500 290.837 -66.0612 334.561 12.6951 -102.942 193.593 396.609 223.235 -263.627 PRESSAVG: 47401500 -3.01709 51.6516 26.8608 51.6516 -17.4249 -31.3285 26.8608 -31.3285 -29.5521 GPRESSAVG: 47401500 -0.456361 50.4139 26.0385 50.6301 -18.2459 -34.3438 26.5999 -28.6214 -30.4497 TIMING: 47401500 CPU: 80796, 0.00921909/step Wall: 80796, 0.0092191/step, 6.65439 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47401500 1852.8890 10281.5151 6921.4680 86.1758 -81638.0470 670.9376 0.0000 0.0000 24214.2106 -37610.8509 307.7173 -61825.0615 -37430.5475 308.7410 -38.8749 -25.2442 349458.4748 -16.6647 -16.3840 PRESSURE: 47402000 388.361 406.765 -179.833 406.765 233.867 109.322 -179.833 109.322 208.205 GPRESSURE: 47402000 512.178 283.59 -153.547 320.461 247.255 87.0216 -475.249 206.857 190.757 PRESSAVG: 47402000 32.8002 28.2164 -6.82238 28.2164 -48.447 0.984743 -6.82238 0.984743 23.9783 GPRESSAVG: 47402000 33.5849 27.8013 -8.03159 30.1612 -48.7796 -0.872806 -5.74854 0.0945446 24.7418 TIMING: 47402000 CPU: 80800.6, 0.00925852/step Wall: 80800.6, 0.00925852/step, 6.68156 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47402000 1911.6865 10539.1451 6893.4872 90.1991 -81774.1865 833.3617 0.0000 0.0000 24073.1121 -37433.1947 305.9242 -61506.3069 -37253.8239 308.0824 276.8113 316.7298 349844.2418 2.7772 3.1824 PRESSURE: 47402500 -14.1099 112.006 -23.0982 112.006 308.642 204.261 -23.0982 204.261 111.11 GPRESSURE: 47402500 122.654 72.8742 35.0023 71.769 255.822 209.448 39.4481 192.744 53.346 PRESSAVG: 47402500 12.7252 -7.35734 -0.334914 -7.35734 -15.1006 27.3109 -0.334914 27.3109 16.7753 GPRESSAVG: 47402500 12.9045 -6.05505 1.23789 -8.08313 -13.7208 27.0754 -0.144006 28.5787 16.9709 TIMING: 47402500 CPU: 80805.3, 0.00926318/step Wall: 80805.3, 0.00926318/step, 6.68364 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47402500 1881.0134 10494.0501 6931.8415 93.4070 -81272.4588 562.5789 0.0000 0.0000 24262.9031 -37046.6648 308.3361 -61309.5679 -36865.7993 309.0398 135.2140 143.9407 350062.3750 4.8000 5.3849 LDB: ============= START OF LOAD BALANCING ============== 80807.7 LDB: ============== END OF LOAD BALANCING =============== 80807.7 LDB: =============== DONE WITH MIGRATION ================ 80807.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80808.1 LDB: Largest compute 454 load 0.049543 is 15.1% of average load 0.328470 LDB: Average compute 0.011218 is 3.4% of average load 0.328470 LDB: TIME 80808.1 LOAD: AVG 0.32847 MAX 0.349983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80808.1 LOAD: AVG 0.32847 MAX 0.349983 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80808.1 LOAD: AVG 0.32847 MAX 0.346059 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80808.1 LDB: =============== DONE WITH MIGRATION ================ 80808.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47403000 615.075 77.1315 -355.447 77.1315 250.965 89.0703 -355.447 89.0703 513.872 GPRESSURE: 47403000 534.883 92.7959 -481.726 45.7747 347.037 6.5801 -34.5988 330.743 538.356 PRESSAVG: 47403000 16.9688 2.97035 -40.7645 2.97035 -5.80495 -31.7027 -40.7645 -31.7027 -7.33478 GPRESSAVG: 47403000 17.9471 2.45989 -41.1839 2.40219 -5.44712 -31.7796 -41.8053 -32.321 -8.11255 TIMING: 47403000 CPU: 80809.9, 0.00930358/step Wall: 80809.9, 0.00930358/step, 6.7115 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47403000 1897.9746 10561.4039 6873.6331 94.5630 -81727.2423 675.0842 0.0000 0.0000 24517.6517 -37106.9318 311.5735 -61624.5836 -36932.9909 310.8199 459.9710 473.4252 348703.8731 1.2763 1.4625 PRESSURE: 47403500 81.5917 64.127 -32.144 64.127 276.362 163.119 -32.144 163.119 -362.65 GPRESSURE: 47403500 90.0321 81.7896 -24.8719 24.8187 193.351 75.2355 185.362 191.546 -203.974 PRESSAVG: 47403500 -25.3178 -1.60711 -31.7311 -1.60711 -15.9234 44.9509 -31.7311 44.9509 10.8755 GPRESSAVG: 47403500 -25.4738 -1.83585 -29.5926 -2.17762 -14.9463 44.9219 -33.1248 45.9888 10.5479 TIMING: 47403500 CPU: 80814.5, 0.00923871/step Wall: 80814.5, 0.00923871/step, 6.66342 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47403500 1924.8714 10505.8478 6910.3510 102.2951 -81751.7391 743.3240 0.0000 0.0000 24456.0192 -37109.0306 310.7903 -61565.0498 -36937.3576 310.3697 -1.5652 26.4699 349339.9880 -10.1219 -9.9574 PRESSURE: 47404000 770.86 175.109 -155.72 175.109 715.776 29.249 -155.72 29.249 -481.607 GPRESSURE: 47404000 741.055 154.68 -197.63 28.7558 732.285 171.775 -19.0751 -208.448 -379.659 PRESSAVG: 47404000 -8.66923 38.0769 -45.9402 38.0769 43.6058 -56.5789 -45.9402 -56.5789 23.0818 GPRESSAVG: 47404000 -9.57694 37.4735 -45.6573 39.4362 44.6844 -56.4347 -46.3533 -57.2389 22.8246 TIMING: 47404000 CPU: 80819.2, 0.00925168/step Wall: 80819.2, 0.00925168/step, 6.67149 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47404000 1940.5980 10652.6382 6890.1555 99.0887 -81937.9159 876.1032 0.0000 0.0000 24306.2196 -37173.1127 308.8866 -61479.3323 -36993.4953 310.4733 335.0094 364.5603 348390.0485 19.3395 19.3107 LDB: ============= START OF LOAD BALANCING ============== 80822.6 LDB: ============== END OF LOAD BALANCING =============== 80822.6 LDB: =============== DONE WITH MIGRATION ================ 80822.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80822.9 LDB: Largest compute 454 load 0.044197 is 13.5% of average load 0.328173 LDB: Average compute 0.011230 is 3.4% of average load 0.328173 LDB: TIME 80822.9 LOAD: AVG 0.328173 MAX 0.357459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80822.9 LOAD: AVG 0.328173 MAX 0.357459 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80822.9 LOAD: AVG 0.328173 MAX 0.346014 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80822.9 LDB: =============== DONE WITH MIGRATION ================ 80822.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47404500 8.1165 -240.369 -48.7191 -240.369 603.331 -57.4004 -48.7191 -57.4004 441.041 GPRESSURE: 47404500 191.133 -135.883 -66.0967 -319.878 538.524 -31.4409 59.8535 16.8754 282.891 PRESSAVG: 47404500 -41.8311 3.10518 -55.7208 3.10518 47.7414 -22.8253 -55.7208 -22.8253 3.09199 GPRESSAVG: 47404500 -42.4511 3.52642 -55.5974 4.43606 46.5705 -23.4078 -56.4203 -23.4973 3.72626 TIMING: 47404500 CPU: 80823.8, 0.00924276/step Wall: 80823.8, 0.00924276/step, 6.66377 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47404500 1919.2496 10581.2527 6906.7484 99.5909 -81619.4079 702.4504 0.0000 0.0000 24405.3852 -37004.7307 310.1468 -61410.1159 -36835.3902 310.3508 350.8295 337.5160 348812.1239 3.0008 2.6152 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 -180.981 302.965 -74.4481 302.965 304.862 -26.4857 -74.4481 -26.4857 -59.2067 GPRESSURE: 47405000 -72.0312 179.637 -126.461 290.201 295.479 -99.0115 -84.5144 -118.2 -120.244 PRESSAVG: 47405000 -16.6213 38.8032 -43.6866 38.8032 36.2743 10.3822 -43.6866 10.3822 -12.3385 GPRESSAVG: 47405000 -15.4383 35.9155 -43.7312 39.1972 35.9386 10.0053 -44.7932 10.0993 -12.3257 TIMING: 47405000 CPU: 80828.4, 0.00925146/step Wall: 80828.4, 0.00925146/step, 6.66876 hours remaining, 3932.718750 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: 47405000 1897.9017 10440.7901 6920.4567 102.0940 -81245.2764 609.1617 0.0000 0.0000 24331.1807 -36943.6917 309.2038 -61274.8723 -36764.5564 311.6068 21.5579 34.4011 350994.7019 2.4382 2.7249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47405000 PRESSURE: 47405500 -973.462 -144.326 15.5322 -144.326 -77.7224 -42.4454 15.5322 -42.4454 -567.939 GPRESSURE: 47405500 -880.121 -175.357 141.783 -169.733 -50.9147 -212.609 -221.342 -194.908 -643.192 PRESSAVG: 47405500 -12.4511 46.6733 16.4025 46.6733 31.112 -46.7472 16.4025 -46.7472 1.91569 GPRESSAVG: 47405500 -14.3098 46.9501 16.059 46.2051 30.081 -45.8243 17.0681 -46.8503 3.5079 TIMING: 47405500 CPU: 80833, 0.00924193/step Wall: 80833, 0.00924193/step, 6.6606 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47405500 1926.2809 10514.6819 6915.0008 89.6683 -81095.2090 300.1185 0.0000 0.0000 24454.6403 -36894.8183 310.7728 -61349.4586 -36721.6103 311.0760 -539.7078 -524.7425 350880.4391 6.8589 6.4264 LDB: ============= START OF LOAD BALANCING ============== 80837.3 LDB: ============== END OF LOAD BALANCING =============== 80837.3 LDB: =============== DONE WITH MIGRATION ================ 80837.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80837.7 LDB: Largest compute 1040 load 0.045277 is 13.7% of average load 0.329633 LDB: Average compute 0.011252 is 3.4% of average load 0.329633 LDB: TIME 80837.7 LOAD: AVG 0.329633 MAX 0.353526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80837.7 LOAD: AVG 0.329633 MAX 0.353526 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80837.7 LOAD: AVG 0.329633 MAX 0.347483 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80837.7 LDB: =============== DONE WITH MIGRATION ================ 80837.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47406000 257.605 484.421 -123.938 484.421 -583.442 30.7911 -123.938 30.7911 87.9884 GPRESSURE: 47406000 308.023 410.095 25.1123 489.902 -554.225 -135.255 -67.1461 175.355 68.5071 PRESSAVG: 47406000 3.8092 55.5704 8.78747 55.5704 -47.6598 -19.1847 8.78747 -19.1847 -18.2343 GPRESSAVG: 47406000 2.94625 55.4199 8.82623 56.1693 -46.3092 -20.7383 10.1599 -17.255 -19.6787 TIMING: 47406000 CPU: 80837.6, 0.00920893/step Wall: 80837.6, 0.00920893/step, 6.63555 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47406000 1922.3092 10406.7675 6883.3903 89.4923 -81465.7090 776.3365 0.0000 0.0000 24583.2444 -36804.1688 312.4071 -61387.4132 -36625.4185 310.6361 -79.2830 -59.2317 350720.3487 -20.6950 -21.0139 PRESSURE: 47406500 70.5476 239.578 52.8116 239.578 244.758 147.085 52.8116 147.085 262.171 GPRESSURE: 47406500 123.423 73.3629 53.2802 83.9285 449.844 421.955 88.3507 147.384 53.7016 PRESSAVG: 47406500 -39.0189 -28.5172 -24.473 -28.5172 -67.029 26.8495 -24.473 26.8495 10.3682 GPRESSAVG: 47406500 -37.7699 -26.8981 -23.1127 -31.6328 -66.735 26.753 -24.8813 25.3229 9.95717 TIMING: 47406500 CPU: 80842.3, 0.00922865/step Wall: 80842.3, 0.00922865/step, 6.64847 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47406500 1914.5637 10411.3463 6920.2987 82.0555 -81334.1640 604.1058 0.0000 0.0000 24423.3008 -36978.4933 310.3745 -61401.7941 -36811.4938 310.7068 192.4921 208.9895 350250.3825 -31.8932 -31.5159 PRESSURE: 47407000 -223.934 -242.166 88.852 -242.166 -478.672 -263.637 88.852 -263.637 -656.608 GPRESSURE: 47407000 -244.879 -229.963 114.901 -284.311 -465.398 -172.39 232.091 -174.323 -646.785 PRESSAVG: 47407000 -57.3728 -39.0553 -25.7474 -39.0553 30.7858 -2.5034 -25.7474 -2.5034 -18.3471 GPRESSAVG: 47407000 -59.1506 -39.8218 -24.516 -37.5677 30.466 -1.85351 -26.4528 -2.60387 -16.8996 TIMING: 47407000 CPU: 80846.9, 0.00929247/step Wall: 80846.9, 0.00929248/step, 6.69316 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47407000 1928.9334 10373.7642 6876.8482 87.4324 -81820.8859 774.0943 0.0000 0.0000 24470.1767 -37309.6366 310.9702 -61779.8134 -37130.8164 309.3071 -453.0716 -452.3538 350590.9460 -14.9780 -15.1948 LDB: ============= START OF LOAD BALANCING ============== 80852.1 LDB: ============== END OF LOAD BALANCING =============== 80852.1 LDB: =============== DONE WITH MIGRATION ================ 80852.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80852.5 LDB: Largest compute 454 load 0.044307 is 13.5% of average load 0.328795 LDB: Average compute 0.011219 is 3.4% of average load 0.328795 LDB: TIME 80852.5 LOAD: AVG 0.328795 MAX 0.349463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80852.5 LOAD: AVG 0.328795 MAX 0.349463 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80852.5 LOAD: AVG 0.328795 MAX 0.346241 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80852.5 LDB: =============== DONE WITH MIGRATION ================ 80852.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47407500 -423.62 -182.582 -19.5344 -182.582 -165.789 2.90028 -19.5344 2.90028 -272.922 GPRESSURE: 47407500 -439.292 -39.7307 40.1956 -212.2 -139.387 -86.0799 7.52136 96.6663 -144.26 PRESSAVG: 47407500 -48.9131 -34.8511 28.7009 -34.8511 78.2945 1.20009 28.7009 1.20009 -2.6968 GPRESSAVG: 47407500 -49.2527 -34.525 28.8321 -36.5329 76.7584 -0.163115 27.4551 3.68446 -4.43613 TIMING: 47407500 CPU: 80851.6, 0.00929387/step Wall: 80851.6, 0.00929387/step, 6.69288 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47407500 1905.1968 10468.0199 6883.1556 81.6542 -81285.1436 592.6692 0.0000 0.0000 24379.8174 -36974.6305 309.8219 -61354.4479 -36797.9116 309.7452 -287.4438 -240.9795 349835.4647 8.8949 7.6898 PRESSURE: 47408000 154.747 286.588 -32.0094 286.588 -28.3521 -428.587 -32.0094 -428.587 -44.4403 GPRESSURE: 47408000 312.581 281.269 -71.2517 404.089 -60.4855 -375.91 -111.151 -316.346 -93.0992 PRESSAVG: 47408000 -44.3279 32.3685 61.2984 32.3685 -21.7306 1.7094 61.2984 1.7094 36.6124 GPRESSAVG: 47408000 -46.5788 33.717 61.8713 34.5934 -22.9685 3.61875 62.2357 0.192389 35.9418 TIMING: 47408000 CPU: 80856.1, 0.00917424/step Wall: 80856.1, 0.00917424/step, 6.60545 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47408000 1911.7515 10549.7393 6928.2128 91.8357 -81416.8422 833.8993 0.0000 0.0000 24359.9786 -36741.4250 309.5698 -61101.4036 -36570.9880 310.8403 27.3182 52.9987 350704.5407 -9.8154 -11.2018 PRESSURE: 47408500 305.103 16.1498 -0.543086 16.1498 156.713 -226.918 -0.543086 -226.918 -330.903 GPRESSURE: 47408500 190.208 39.0677 -1.67042 139.104 347.662 -205.027 140.131 -59.654 -412.966 PRESSAVG: 47408500 -7.17524 15.8447 -22.4547 15.8447 55.9599 1.60177 -22.4547 1.60177 -22.9629 GPRESSAVG: 47408500 -9.19098 14.9244 -23.84 15.6955 57.521 2.13151 -20.3217 2.29789 -24.587 TIMING: 47408500 CPU: 80860.8, 0.00928721/step Wall: 80860.8, 0.00928721/step, 6.6855 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47408500 1933.2391 10458.5432 6893.5746 87.1816 -81389.8438 653.1703 0.0000 0.0000 24479.1086 -36885.0263 311.0837 -61364.1349 -36711.0046 311.4250 43.6376 41.6348 351051.1019 8.6072 7.9143 LDB: ============= START OF LOAD BALANCING ============== 80867 LDB: ============== END OF LOAD BALANCING =============== 80867 LDB: =============== DONE WITH MIGRATION ================ 80867 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80867.3 LDB: Largest compute 732 load 0.045846 is 14.0% of average load 0.326949 LDB: Average compute 0.011166 is 3.4% of average load 0.326949 LDB: TIME 80867.3 LOAD: AVG 0.326949 MAX 0.354172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80867.3 LOAD: AVG 0.326949 MAX 0.354172 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80867.3 LOAD: AVG 0.326949 MAX 0.344655 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80867.3 LDB: =============== DONE WITH MIGRATION ================ 80867.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47409000 -174.682 -46.5476 16.8116 -46.5476 -96.2928 -28.1934 16.8116 -28.1934 30.3062 GPRESSURE: 47409000 -146.598 27.9085 -24.1301 -39.9529 -149.484 -50.8992 -63.9127 -34.9891 25.5286 PRESSAVG: 47409000 -56.388 -6.25256 -0.395342 -6.25256 50.598 5.86854 -0.395342 5.86854 5.96602 GPRESSAVG: 47409000 -57.6382 -3.8593 0.680318 -6.18162 50.3468 6.42896 -1.54587 5.64134 5.98081 TIMING: 47409000 CPU: 80865.4, 0.00929597/step Wall: 80865.4, 0.00929597/step, 6.69051 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47409000 1916.7023 10421.0640 6914.9935 90.4181 -81527.4812 754.8604 0.0000 0.0000 24352.9157 -37076.5272 309.4800 -61429.4428 -36895.3592 310.9859 -80.2228 -90.1843 351423.3024 0.0587 -0.4369 PRESSURE: 47409500 -17.6806 517.732 41.8405 517.732 -384.408 -205.344 41.8405 -205.344 -145.683 GPRESSURE: 47409500 -12.565 493.362 -1.1208 526.659 -302.133 -186.393 60.6771 -193.443 -195.528 PRESSAVG: 47409500 -37.871 2.46789 -2.63312 2.46789 47.4994 33.1171 -2.63312 33.1171 3.80978 GPRESSAVG: 47409500 -39.3694 2.153 -0.321978 2.58279 46.0249 33.7676 -5.36875 32.4153 3.30053 TIMING: 47409500 CPU: 80870, 0.00922806/step Wall: 80870, 0.00922806/step, 6.64036 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47409500 1859.5523 10351.6358 6861.4269 88.0850 -81578.8101 834.0214 0.0000 0.0000 24346.5174 -37237.5713 309.3987 -61584.0887 -37061.7035 309.8320 -182.5907 -170.0753 350437.0310 4.4794 3.3187 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 -535.186 -22.1938 -199.368 -22.1938 -791.978 -118.279 -199.368 -118.279 -610.942 GPRESSURE: 47410000 -580.644 -80.5961 -17.8637 -93.668 -705.917 -223.043 -170.547 -78.9187 -618.003 PRESSAVG: 47410000 -13.9942 46.1954 7.06019 46.1954 21.2611 -13.6971 7.06019 -13.6971 -28.6541 GPRESSAVG: 47410000 -14.2602 45.9822 8.14596 48.2916 20.8612 -14.3986 8.64781 -14.1286 -28.3989 TIMING: 47410000 CPU: 80874.7, 0.00928729/step Wall: 80874.7, 0.00928729/step, 6.68169 hours remaining, 3932.718750 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: 47410000 1875.3379 10414.0046 6910.0426 88.5790 -81168.6041 462.9400 0.0000 0.0000 24352.4153 -37065.2847 309.4737 -61417.7000 -36881.8453 309.1713 -646.0354 -634.8547 351406.1300 -7.1291 -7.2660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47410000 PRESSURE: 47410500 13.0073 -137.093 -165.92 -137.093 -309.582 118.029 -165.92 118.029 -198.454 GPRESSURE: 47410500 6.56365 96.8787 -318.099 184.136 -412.917 23.3982 -52.2552 267.521 -116.054 PRESSAVG: 47410500 -8.31727 60.5975 -23.1259 60.5975 29.8295 -19.277 -23.1259 -19.277 -14.4921 GPRESSAVG: 47410500 -10.0284 60.8066 -22.163 62.2381 28.7223 -19.0727 -23.1724 -18.2069 -14.3893 TIMING: 47410500 CPU: 80879.4, 0.00935269/step Wall: 80879.4, 0.00935269/step, 6.72744 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47410500 1928.6263 10480.8034 6941.4817 94.6060 -81097.6531 656.3095 0.0000 0.0000 24205.4624 -36790.3637 307.6062 -60995.8261 -36621.0885 310.1615 -165.0095 -174.1357 351932.8540 2.3400 1.4349 LDB: ============= START OF LOAD BALANCING ============== 80881.8 LDB: ============== END OF LOAD BALANCING =============== 80881.8 LDB: =============== DONE WITH MIGRATION ================ 80881.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80882.2 LDB: Largest compute 732 load 0.044522 is 13.6% of average load 0.327114 LDB: Average compute 0.011179 is 3.4% of average load 0.327114 LDB: TIME 80882.2 LOAD: AVG 0.327114 MAX 0.360314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80882.2 LOAD: AVG 0.327114 MAX 0.360314 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80882.2 LOAD: AVG 0.327114 MAX 0.344683 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80882.2 LDB: =============== DONE WITH MIGRATION ================ 80882.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47411000 7.15329 127.245 109.359 127.245 488.526 56.2453 109.359 56.2453 17.0075 GPRESSURE: 47411000 -5.54472 30.2204 77.1159 101.481 524.303 -26.8226 31.0712 175.69 41.7725 PRESSAVG: 47411000 -21.2376 21.5264 26.357 21.5264 47.4462 -8.52828 26.357 -8.52828 2.64607 GPRESSAVG: 47411000 -20.1064 22.408 26.4058 22.7741 48.5296 -9.41952 25.5066 -8.32207 4.69682 TIMING: 47411000 CPU: 80884, 0.00927274/step Wall: 80884, 0.00927274/step, 6.66865 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47411000 1883.5992 10466.3930 6914.2687 92.7148 -81362.0980 747.1467 0.0000 0.0000 24459.1523 -36798.8233 310.8301 -61257.9756 -36616.7827 311.2018 170.8956 186.8435 351082.7723 9.6182 11.0400 PRESSURE: 47411500 -227.728 -41.9727 167.548 -41.9727 -294.768 82.7602 167.548 82.7602 184.561 GPRESSURE: 47411500 -197.033 -1.33628 91.0485 121.38 -160.257 128.758 171.198 123.548 142.798 PRESSAVG: 47411500 7.69164 7.25001 2.40005 7.25001 10.6928 -86.4399 2.40005 -86.4399 -17.566 GPRESSAVG: 47411500 5.98818 5.69753 -0.07227 6.94658 11.8731 -85.5783 3.68981 -86.4475 -16.677 TIMING: 47411500 CPU: 80888.6, 0.00920625/step Wall: 80888.6, 0.00920625/step, 6.61955 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47411500 1896.1888 10416.1901 6924.1724 94.2013 -81263.6661 616.8410 0.0000 0.0000 24638.0959 -36677.9766 313.1041 -61316.0725 -36503.9341 311.0636 -112.6446 -71.4972 351591.6254 0.2728 0.3948 PRESSURE: 47412000 -10.28 -165.35 -133.028 -165.35 360.69 38.1792 -133.028 38.1792 -450.139 GPRESSURE: 47412000 86.849 -302.817 10.9824 -40.0467 370.639 -44.3668 -298.431 42.1651 -531.441 PRESSAVG: 47412000 -50.839 -10.2874 -1.318 -10.2874 -3.03761 -9.06808 -1.318 -9.06808 15.7925 GPRESSAVG: 47412000 -50.5162 -9.90114 -0.952146 -8.97391 -3.16813 -9.7136 -2.77429 -10.0096 15.7102 TIMING: 47412000 CPU: 80893.2, 0.00922934/step Wall: 80893.2, 0.00922934/step, 6.63487 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47412000 1914.6549 10484.2991 6902.1880 92.7731 -81591.4210 728.6028 0.0000 0.0000 24581.4834 -36887.4196 312.3847 -61468.9031 -36703.0794 311.4111 -33.2429 -24.6510 351490.9905 -12.6947 -12.6580 LDB: ============= START OF LOAD BALANCING ============== 80896.6 LDB: ============== END OF LOAD BALANCING =============== 80896.6 LDB: =============== DONE WITH MIGRATION ================ 80896.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80897 LDB: Largest compute 3083 load 0.044662 is 13.6% of average load 0.328441 LDB: Average compute 0.011119 is 3.4% of average load 0.328441 LDB: TIME 80897 LOAD: AVG 0.328441 MAX 0.354733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80897 LOAD: AVG 0.328441 MAX 0.354733 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80897 LOAD: AVG 0.328441 MAX 0.346213 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80897 LDB: =============== DONE WITH MIGRATION ================ 80897 Info: useSync: 1 useProxySync: 0 PRESSURE: 47412500 -406.915 19.0365 -112.066 19.0365 -380.976 175.464 -112.066 175.464 285.379 GPRESSURE: 47412500 -340.037 188.457 -215.663 188.525 -338.934 109.261 -128.079 253.119 159.398 PRESSAVG: 47412500 -23.1569 -27.2559 33.9683 -27.2559 -2.25954 25.9215 33.9683 25.9215 -1.49584 GPRESSAVG: 47412500 -24.3223 -26.6094 34.3548 -28.2674 -2.29533 25.7909 35.1936 26.1087 -1.14005 TIMING: 47412500 CPU: 80897.9, 0.00928384/step Wall: 80897.9, 0.00928384/step, 6.67276 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47412500 1871.5679 10426.7301 6902.3140 86.9774 -81543.3300 598.8977 0.0000 0.0000 24547.4367 -37109.4063 311.9520 -61656.8430 -36928.1736 311.0709 -167.5037 -173.1912 350236.2917 -8.9708 -9.2526 PRESSURE: 47413000 128.805 424.45 20.0936 424.45 -343.125 -37.208 20.0936 -37.208 487.907 GPRESSURE: 47413000 138.549 384.761 177.372 493.202 -152.014 -22.7014 -73.895 41.435 284.745 PRESSAVG: 47413000 -24.907 -22.4582 28.8536 -22.4582 38.5366 0.22242 28.8536 0.22242 -6.32317 GPRESSAVG: 47413000 -27.4463 -23.7182 29.372 -21.2272 40.3009 2.58385 28.4876 0.60504 -6.51828 TIMING: 47413000 CPU: 80902.5, 0.00927555/step Wall: 80902.5, 0.00927555/step, 6.66551 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47413000 1915.2261 10495.8904 7016.7304 95.5668 -81720.6326 757.5721 0.0000 0.0000 24400.0446 -37039.6021 310.0789 -61439.6467 -36865.9748 311.3420 91.1956 90.4267 350214.1426 2.4354 2.1121 PRESSURE: 47413500 360.837 344.923 -215.263 344.923 711.251 -569.636 -215.263 -569.636 390.963 GPRESSURE: 47413500 498.104 270.915 -255.45 355.186 559.381 -463.878 -101.225 -297.808 488.984 PRESSAVG: 47413500 -29.2982 -3.87342 11.7942 -3.87342 10.6567 -36.9653 11.7942 -36.9653 -14.872 GPRESSAVG: 47413500 -29.148 -5.92954 10.6816 -3.60642 10.9428 -37.9199 13.6226 -34.5114 -13.5773 TIMING: 47413500 CPU: 80907.2, 0.00930139/step Wall: 80907.2, 0.00930139/step, 6.68279 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47413500 1908.4594 10409.2139 6930.7517 94.4143 -81768.0083 839.4431 0.0000 0.0000 24697.6520 -36888.0739 313.8610 -61585.7260 -36713.9798 310.2139 487.6838 515.4898 349570.3738 -11.1712 -10.5942 LDB: ============= START OF LOAD BALANCING ============== 80911.5 LDB: ============== END OF LOAD BALANCING =============== 80911.5 LDB: =============== DONE WITH MIGRATION ================ 80911.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80911.9 LDB: Largest compute 454 load 0.044702 is 13.6% of average load 0.329021 LDB: Average compute 0.011194 is 3.4% of average load 0.329021 LDB: TIME 80911.9 LOAD: AVG 0.329021 MAX 0.356873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80911.9 LOAD: AVG 0.329021 MAX 0.356873 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80911.9 LOAD: AVG 0.329021 MAX 0.346815 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80911.9 LDB: =============== DONE WITH MIGRATION ================ 80911.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47414000 -57.8347 13.1489 181.053 13.1489 -461.436 -27.1587 181.053 -27.1587 50.0533 GPRESSURE: 47414000 -123.168 -158.304 283.323 -79.5001 -262.639 -38.6099 248.238 -95.2798 -31.3353 PRESSAVG: 47414000 -10.3732 -4.09269 57.2585 -4.09269 89.2268 -26.3952 57.2585 -26.3952 4.09774 GPRESSAVG: 47414000 -10.5302 -3.41771 57.1432 -3.49921 89.4248 -27.8697 58.1856 -27.2377 6.43656 TIMING: 47414000 CPU: 80911.8, 0.00936419/step Wall: 80911.8, 0.00936419/step, 6.72661 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47414000 1888.7595 10500.5719 6935.4094 101.9836 -81283.4771 615.7467 0.0000 0.0000 24557.5920 -36683.4140 312.0811 -61241.0061 -36500.5700 311.3712 -156.4060 -139.0476 350990.2576 27.6505 28.4437 PRESSURE: 47414500 -380.758 -115.592 -309.806 -115.592 219.313 -132.885 -309.806 -132.885 27.2967 GPRESSURE: 47414500 -290.849 -192.249 -378.99 -79.6347 197.82 -117.235 -439.943 -222.639 93.2367 PRESSAVG: 47414500 -137.075 -34.266 -2.35778 -34.266 47.117 -9.42684 -2.35778 -9.42684 8.1102 GPRESSAVG: 47414500 -135.075 -31.1195 -1.65543 -34.4176 47.8031 -9.77248 -2.98298 -10.93 7.98068 TIMING: 47414500 CPU: 80916.5, 0.00926581/step Wall: 80916.5, 0.00926581/step, 6.65465 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47414500 1909.0020 10342.5170 6897.3242 97.4203 -81376.6324 656.1745 0.0000 0.0000 24721.2630 -36752.9313 314.1610 -61474.1943 -36562.9969 311.6788 -44.7160 0.0693 351085.7950 -27.2828 -26.4305 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 154.247 -242.125 122.032 -242.125 -102.245 -101.575 122.032 -101.575 -364.334 GPRESSURE: 47415000 -25.1736 -121.882 20.9018 -180.59 -61.4435 -164.618 8.92637 -9.00432 -211.021 PRESSAVG: 47415000 -50.3134 -28.9727 -12.0735 -28.9727 66.1899 -56.8713 -12.0735 -56.8713 -28.5696 GPRESSAVG: 47415000 -50.7179 -29.86 -11.7256 -26.4719 66.0229 -56.4163 -11.3833 -57.1953 -27.3966 TIMING: 47415000 CPU: 80921.1, 0.00930613/step Wall: 80921.1, 0.00930614/step, 6.68232 hours remaining, 3932.718750 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: 47415000 1945.2652 10435.0714 6903.5758 89.2805 -81689.2747 793.0131 0.0000 0.0000 24475.5187 -37047.5501 311.0381 -61523.0687 -36857.0090 311.0557 -104.1109 -99.2127 350635.7036 -4.2310 -4.0305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47415000 LDB: ============= START OF LOAD BALANCING ============== 80926.4 LDB: ============== END OF LOAD BALANCING =============== 80926.4 LDB: =============== DONE WITH MIGRATION ================ 80926.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80926.7 LDB: Largest compute 3083 load 0.043928 is 13.3% of average load 0.329367 LDB: Average compute 0.011182 is 3.4% of average load 0.329367 LDB: TIME 80926.7 LOAD: AVG 0.329367 MAX 0.35298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80926.7 LOAD: AVG 0.329367 MAX 0.35298 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80926.7 LOAD: AVG 0.329367 MAX 0.34725 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80926.7 LDB: =============== DONE WITH MIGRATION ================ 80926.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47415500 -32.6188 46.1327 91.441 46.1327 -39.5779 -283.684 91.441 -283.684 -332.673 GPRESSURE: 47415500 -89.7145 41.8764 28.3947 16.7475 47.2669 -288.428 -68.6064 -127.925 -257.415 PRESSAVG: 47415500 -66.36 -29.9135 -15.7717 -29.9135 73.5604 -13.6735 -15.7717 -13.6735 0.563956 GPRESSAVG: 47415500 -66.738 -30.3124 -15.2992 -32.9375 72.1734 -14.9958 -15.3186 -11.256 0.185282 TIMING: 47415500 CPU: 80925.8, 0.00929237/step Wall: 80925.8, 0.00929237/step, 6.67115 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47415500 1899.2594 10442.8596 6930.5077 91.0539 -81334.5558 568.6337 0.0000 0.0000 24695.3826 -36706.8588 313.8321 -61402.2414 -36537.2216 310.7114 -134.9567 -99.9542 351830.2361 2.5881 1.8736 PRESSURE: 47416000 580.699 167.788 3.83266 167.788 147.962 -131.467 3.83266 -131.467 141.49 GPRESSURE: 47416000 726.273 65.6534 300.603 3.30303 -30.0228 -40.5344 -89.056 -93.2189 251.167 PRESSAVG: 47416000 -37.6453 35.561 8.07504 35.561 29.6451 -90.1439 8.07504 -90.1439 -25.8487 GPRESSAVG: 47416000 -35.662 36.4053 7.89055 34.5028 28.2747 -87.3196 8.13607 -90.0449 -26.4869 TIMING: 47416000 CPU: 80930.4, 0.00928502/step Wall: 80930.4, 0.00928502/step, 6.66458 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47416000 1906.1072 10313.0123 6918.4514 90.3559 -81622.3044 951.1199 0.0000 0.0000 24508.4833 -36934.7745 311.4570 -61443.2578 -36773.4177 310.8397 290.0506 315.8058 351429.2984 -11.2830 -11.2914 PRESSURE: 47416500 -28.6076 206.808 61.6729 206.808 -529.606 461.883 61.6729 461.883 -296.187 GPRESSURE: 47416500 -85.7659 183.707 0.189636 177.9 -449.29 510.611 177.641 473.224 -218.779 PRESSAVG: 47416500 5.39503 19.3178 25.3758 19.3178 -58.4065 -36.8999 25.3758 -36.8999 -24.9498 GPRESSAVG: 47416500 7.24632 19.1133 24.1833 20.2931 -62.3783 -37.2913 24.2409 -38.2325 -25.0298 TIMING: 47416500 CPU: 80935, 0.00925751/step Wall: 80935, 0.00925751/step, 6.64355 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47416500 1885.9037 10470.0042 6896.6037 84.1795 -81412.7824 596.6288 0.0000 0.0000 24403.7708 -37075.6917 310.1263 -61479.4625 -36900.0333 309.3115 -284.8004 -251.2784 351464.6681 -25.9871 -26.7206 LDB: ============= START OF LOAD BALANCING ============== 80941.2 LDB: ============== END OF LOAD BALANCING =============== 80941.2 LDB: =============== DONE WITH MIGRATION ================ 80941.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80941.6 LDB: Largest compute 3083 load 0.042431 is 12.9% of average load 0.329410 LDB: Average compute 0.011242 is 3.4% of average load 0.329410 LDB: TIME 80941.6 LOAD: AVG 0.32941 MAX 0.355672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80941.6 LOAD: AVG 0.32941 MAX 0.355672 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80941.6 LOAD: AVG 0.32941 MAX 0.347097 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80941.6 LDB: =============== DONE WITH MIGRATION ================ 80941.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47417000 -632.068 -68.5435 8.51714 -68.5435 -440.873 -27.7047 8.51714 -27.7047 -255.632 GPRESSURE: 47417000 -628.495 163.406 37.4776 -244.57 -518.217 -41.3834 28.3787 -17.7684 -122.178 PRESSAVG: 47417000 -2.19796 36.5147 14.1588 36.5147 48.1131 -4.42491 14.1588 -4.42491 -25.8138 GPRESSAVG: 47417000 -2.41606 35.3093 13.5333 36.6603 47.8689 -4.20451 13.5092 -5.87891 -24.902 TIMING: 47417000 CPU: 80939.7, 0.00932094/step Wall: 80939.7, 0.00932094/step, 6.68778 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47417000 1917.7318 10362.4610 6907.3117 92.6926 -81686.4776 647.2871 0.0000 0.0000 24319.5877 -37439.4057 309.0565 -61758.9934 -37262.4286 309.0918 -442.8576 -422.9632 349780.2415 6.7004 6.8503 PRESSURE: 47417500 -63.349 75.9981 -6.52144 75.9981 553.502 -271.56 -6.52144 -271.56 -204.61 GPRESSURE: 47417500 -83.5323 15.4392 -65.2321 153.361 526.538 -223.703 15.3312 -138.605 -100.712 PRESSAVG: 47417500 -6.57977 33.6972 -17.5619 33.6972 -14.4339 -15.6349 -17.5619 -15.6349 10.0727 GPRESSAVG: 47417500 -5.89213 32.5297 -18.082 34.8753 -16.0069 -16.1395 -17.6538 -14.2368 9.61142 TIMING: 47417500 CPU: 80944.3, 0.00927594/step Wall: 80944.3, 0.00927594/step, 6.6542 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47417500 1946.5895 10335.3409 6861.8355 102.4713 -81571.6431 654.3554 0.0000 0.0000 24406.6121 -37264.4384 310.1624 -61671.0505 -37085.2863 309.0289 95.1808 114.0981 349458.2289 -3.6470 -4.0959 PRESSURE: 47418000 -237.259 -310.619 -9.19407 -310.619 -153.459 97.1998 -9.19407 97.1998 274.793 GPRESSURE: 47418000 -146.629 -384.737 -49.4248 -244.046 -137.207 34.1444 81.4265 102.962 195.216 PRESSAVG: 47418000 -28.6084 6.44512 64.7609 6.44512 32.9544 19.6888 64.7609 19.6888 -5.5332 GPRESSAVG: 47418000 -29.3847 6.86889 63.9522 3.6205 34.8609 20.3427 64.3487 20.5536 -6.07734 TIMING: 47418000 CPU: 80949, 0.00934249/step Wall: 80949, 0.00934249/step, 6.70064 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47418000 1921.2678 10515.8771 6856.9229 89.7554 -81185.4876 454.3706 0.0000 0.0000 24426.4924 -36920.8013 310.4150 -61347.2937 -36734.0265 310.5168 -38.6418 -29.5397 350873.2940 -0.3957 -0.2004 PRESSURE: 47418500 261.572 83.9156 36.1529 83.9156 113.48 -197.793 36.1529 -197.793 -460.376 GPRESSURE: 47418500 207.848 -51.6248 130.942 -128.353 114.005 -292.383 -16.7505 -19.816 -366.384 PRESSAVG: 47418500 23.2149 17.3828 28.1506 17.3828 -0.0972599 -22.7073 28.1506 -22.7073 10.529 GPRESSAVG: 47418500 24.3285 16.9617 29.2115 17.9739 0.195927 -23.8337 29.6753 -23.4793 10.7947 TIMING: 47418500 CPU: 80953.7, 0.00935187/step Wall: 80953.7, 0.00935187/step, 6.70607 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47418500 1895.2347 10498.2115 6948.9660 104.1223 -81483.1636 614.7213 0.0000 0.0000 24437.1229 -36984.7848 310.5501 -61421.9077 -36816.9451 310.8992 -28.4413 -14.8437 349842.5241 11.2155 11.7730 LDB: ============= START OF LOAD BALANCING ============== 80956.1 LDB: ============== END OF LOAD BALANCING =============== 80956.1 LDB: =============== DONE WITH MIGRATION ================ 80956.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80956.5 LDB: Largest compute 3084 load 0.044690 is 13.6% of average load 0.328701 LDB: Average compute 0.011205 is 3.4% of average load 0.328701 LDB: TIME 80956.5 LOAD: AVG 0.328701 MAX 0.35651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80956.5 LOAD: AVG 0.328701 MAX 0.35651 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80956.5 LOAD: AVG 0.328701 MAX 0.345952 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80956.5 LDB: =============== DONE WITH MIGRATION ================ 80956.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47419000 36.9462 86.3469 -494.739 86.3469 684.706 -96.5207 -494.739 -96.5207 -68.714 GPRESSURE: 47419000 74.3677 -97.6943 -419.502 13.3618 638.465 -150.474 -333.818 -34.9803 -28.0919 PRESSAVG: 47419000 7.52682 45.7148 49.9515 45.7148 21.8194 7.50538 49.9515 7.50538 1.89636 GPRESSAVG: 47419000 9.18444 46.0351 50.0271 46.2233 20.2445 8.57236 49.6493 6.10944 1.04669 TIMING: 47419000 CPU: 80958.4, 0.00935149/step Wall: 80958.4, 0.00935149/step, 6.7045 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47419000 1813.6675 10432.0776 6963.7754 84.8180 -81506.0039 672.0437 0.0000 0.0000 24399.1660 -37140.4556 310.0678 -61539.6216 -36957.0012 310.5610 217.6462 228.2469 350750.5979 10.4142 10.1585 PRESSURE: 47419500 -533.251 -32.3119 422.134 -32.3119 -239.414 236.167 422.134 236.167 392.961 GPRESSURE: 47419500 -517.254 52.8896 349.225 14.9514 -111.876 123.586 407.999 183.67 315.241 PRESSAVG: 47419500 -78.3121 9.55597 32.3331 9.55597 78.0649 -2.81234 32.3331 -2.81234 1.21049 GPRESSAVG: 47419500 -76.714 8.723 33.3425 10.2643 77.4787 0.225216 30.6768 -3.80958 0.970962 TIMING: 47419500 CPU: 80963, 0.00932533/step Wall: 80963, 0.00932533/step, 6.68445 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47419500 1936.6123 10308.6605 6892.3851 98.2379 -81517.8360 653.8834 0.0000 0.0000 24489.4173 -37138.6395 311.2147 -61628.0568 -36959.0666 309.5039 -126.5679 -104.6293 351277.7405 0.3211 0.5786 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 -24.2274 24.2117 -131.473 24.2117 -81.8174 -3.83026 -131.473 -3.83026 -110.503 GPRESSURE: 47420000 -174.384 -116.335 107.767 96.2819 -13.519 -31.9424 -87.4272 -88.1915 -44.1402 PRESSAVG: 47420000 44.1502 33.3275 -17.8144 33.3275 -1.8457 61.7012 -17.8144 61.7012 -18.7571 GPRESSAVG: 47420000 43.7185 33.0057 -18.3083 33.92 -2.66379 61.4299 -16.0554 61.3716 -19.5272 TIMING: 47420000 CPU: 80967.7, 0.00940684/step Wall: 80967.7, 0.00940685/step, 6.74157 hours remaining, 3932.718750 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: 47420000 1882.9452 10460.5249 6923.6452 97.3349 -81220.2180 482.4059 0.0000 0.0000 24612.7383 -36760.6235 312.7819 -61373.3618 -36574.9251 311.9412 -72.1824 -77.3477 350513.4887 7.8491 7.1758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47420000 LDB: ============= START OF LOAD BALANCING ============== 80971.1 LDB: ============== END OF LOAD BALANCING =============== 80971.1 LDB: =============== DONE WITH MIGRATION ================ 80971.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80971.5 LDB: Largest compute 3083 load 0.044244 is 13.5% of average load 0.327864 LDB: Average compute 0.011207 is 3.4% of average load 0.327864 LDB: TIME 80971.5 LOAD: AVG 0.327864 MAX 0.350433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80971.5 LOAD: AVG 0.327864 MAX 0.350433 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80971.5 LOAD: AVG 0.327864 MAX 0.345601 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80971.5 LDB: =============== DONE WITH MIGRATION ================ 80971.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47420500 -488.119 199.038 -377.318 199.038 -51.6851 -106.415 -377.318 -106.415 -449.95 GPRESSURE: 47420500 -539.456 74.9796 -312.368 282.643 -41.8074 -62.7294 -227.516 -134.292 -348.522 PRESSAVG: 47420500 -34.0652 39.7936 -34.4587 39.7936 12.053 -5.60237 -34.4587 -5.60237 -6.44665 GPRESSAVG: 47420500 -33.8409 41.1488 -34.5134 41.3595 12.3301 -5.95067 -33.9326 -5.77958 -6.28917 TIMING: 47420500 CPU: 80972.4, 0.00927847/step Wall: 80972.4, 0.00927847/step, 6.64828 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47420500 1879.6311 10494.0861 6926.7041 83.9456 -81540.4258 539.5753 0.0000 0.0000 24521.2155 -37095.2682 311.6188 -61616.4836 -36923.0774 311.5672 -329.9182 -309.9284 350444.3912 -9.4863 -9.2667 PRESSURE: 47421000 102.886 124.568 -40.1184 124.568 460.899 342.048 -40.1184 342.048 432.698 GPRESSURE: 47421000 107.435 -74.9742 38.4816 115.939 462.225 462.605 29.5967 263.014 498.552 PRESSAVG: 47421000 -11.2992 -45.2102 -10.9548 -45.2102 15.5838 32.9943 -10.9548 32.9943 1.09188 GPRESSAVG: 47421000 -9.66475 -45.9033 -11.1297 -48.2123 14.9196 33.5308 -10.5603 33.6161 1.43994 TIMING: 47421000 CPU: 80977, 0.00923422/step Wall: 80977, 0.00923422/step, 6.61529 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47421000 1893.3055 10352.9769 6914.0894 94.0831 -81522.1207 702.4467 0.0000 0.0000 24403.8566 -37161.3625 310.1274 -61565.2191 -36991.4591 309.1062 332.1612 356.0705 350017.6200 1.7922 2.2316 PRESSURE: 47421500 -485.633 173.168 -131.328 173.168 -406.516 200.929 -131.328 200.929 -105.303 GPRESSURE: 47421500 -375.243 110.267 -237.539 114.494 -495.57 141.547 -189.007 174.932 -120.321 PRESSAVG: 47421500 -52.3972 35.3354 25.4881 35.3354 39.6636 37.2988 25.4881 37.2988 5.84959 GPRESSAVG: 47421500 -51.1126 36.9251 25.7966 34.9535 38.407 37.7365 25.995 36.2962 7.04557 TIMING: 47421500 CPU: 80981.6, 0.00928761/step Wall: 80981.6, 0.00928762/step, 6.65225 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47421500 1949.0867 10336.9231 6892.9856 80.6849 -81341.5770 487.3617 0.0000 0.0000 24306.9982 -37287.5369 308.8965 -61594.5350 -37114.7798 309.1897 -332.4841 -330.3780 349510.5971 -2.2947 -1.8867 LDB: ============= START OF LOAD BALANCING ============== 80985.9 LDB: ============== END OF LOAD BALANCING =============== 80985.9 LDB: =============== DONE WITH MIGRATION ================ 80985.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80986.3 LDB: Largest compute 3083 load 0.045325 is 13.7% of average load 0.329893 LDB: Average compute 0.011228 is 3.4% of average load 0.329893 LDB: TIME 80986.3 LOAD: AVG 0.329893 MAX 0.356396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 80986.3 LOAD: AVG 0.329893 MAX 0.356396 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 80986.3 LOAD: AVG 0.329893 MAX 0.347253 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 80986.3 LDB: =============== DONE WITH MIGRATION ================ 80986.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47422000 321.828 3.21139 -336.665 3.21139 168.78 -146.198 -336.665 -146.198 -289.907 GPRESSURE: 47422000 366.876 144.688 -334.232 245.703 269.222 -228.6 -96.1709 -80.4875 -402.304 PRESSAVG: 47422000 -50.8989 43.861 13.8237 43.861 1.57391 -46.2567 13.8237 -46.2567 13.181 GPRESSAVG: 47422000 -51.4452 41.2203 14.4338 47.2476 0.209233 -47.0258 12.0012 -47.1319 14.061 TIMING: 47422000 CPU: 80986.2, 0.00924696/step Wall: 80986.2, 0.00924696/step, 6.62185 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47422000 1879.6462 10429.7546 6952.6340 88.8506 -81439.9208 571.4942 0.0000 0.0000 24560.3298 -36957.2114 312.1159 -61517.5412 -36786.3376 309.8858 66.9001 77.9314 351714.2406 -12.0480 -12.3917 PRESSURE: 47422500 136.876 -168.129 -115.454 -168.129 323.141 87.8299 -115.454 87.8299 692.662 GPRESSURE: 47422500 226.886 -298.97 -190.162 -169.956 329.406 148.353 -48.2774 69.0854 631.709 PRESSAVG: 47422500 16.4781 6.25892 -22.9958 6.25892 -20.4651 4.2193 -22.9958 4.2193 -6.03839 GPRESSAVG: 47422500 17.2625 8.12241 -23.8308 6.27197 -18.4623 5.4264 -21.9527 4.86791 -5.82884 TIMING: 47422500 CPU: 80990.9, 0.00927238/step Wall: 80990.9, 0.00927238/step, 6.63877 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47422500 1832.4541 10387.3443 6887.2458 96.7473 -81519.6008 861.0652 0.0000 0.0000 24592.4617 -36862.2823 312.5242 -61454.7441 -36682.8902 311.2617 384.2263 396.0005 351490.2421 -3.3418 -2.3429 PRESSURE: 47423000 812.893 -279.91 306.133 -279.91 159.617 -340.396 306.133 -340.396 -78.135 GPRESSURE: 47423000 712.281 -257.388 176.826 -58.0611 227.379 -285.101 430.404 -118.115 23.4728 PRESSAVG: 47423000 16.8212 9.64665 -57.6336 9.64665 -1.50046 26.5697 -57.6336 26.5697 -15.5908 GPRESSAVG: 47423000 16.1018 9.76055 -56.0637 10.4708 -2.00595 28.6283 -57.7695 25.0777 -14.2991 TIMING: 47423000 CPU: 80995.5, 0.00928324/step Wall: 80995.5, 0.00928324/step, 6.64526 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47423000 1889.5917 10426.5217 6909.5880 85.5630 -81493.2988 796.0677 0.0000 0.0000 24391.6150 -36994.3518 309.9718 -61385.9667 -36816.1649 311.2209 298.1248 321.0444 351435.3302 -0.0900 -0.0677 LDB: ============= START OF LOAD BALANCING ============== 81000.8 LDB: ============== END OF LOAD BALANCING =============== 81000.8 LDB: =============== DONE WITH MIGRATION ================ 81000.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81001.2 LDB: Largest compute 454 load 0.045261 is 13.8% of average load 0.328026 LDB: Average compute 0.011171 is 3.4% of average load 0.328026 LDB: TIME 81001.2 LOAD: AVG 0.328026 MAX 0.355353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81001.2 LOAD: AVG 0.328026 MAX 0.355353 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81001.2 LOAD: AVG 0.328026 MAX 0.345352 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81001.2 LDB: =============== DONE WITH MIGRATION ================ 81001.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47423500 -45.2496 195.893 -179.345 195.893 -382.575 -13.3144 -179.345 -13.3144 570.436 GPRESSURE: 47423500 -149.912 148.285 -146.683 293.97 -224.23 -56.4196 -240.535 123.76 591.094 PRESSAVG: 47423500 -6.37328 -4.56787 26.2112 -4.56787 -10.6064 -17.5576 26.2112 -17.5576 13.5572 GPRESSAVG: 47423500 -5.4353 -5.1638 29.393 -5.92902 -9.06113 -16.6808 26.5013 -17.8798 13.4576 TIMING: 47423500 CPU: 81000.2, 0.00932491/step Wall: 81000.2, 0.0093249/step, 6.67378 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47423500 1910.8522 10438.5490 6868.4302 95.7375 -81051.2767 399.9166 0.0000 0.0000 24508.6351 -36829.1562 311.4589 -61337.7913 -36646.4107 311.2755 47.5373 72.3174 352151.1027 -1.1408 -0.3463 PRESSURE: 47424000 -7.26286 208.826 87.9806 208.826 -29.1305 423.252 87.9806 423.252 180.498 GPRESSURE: 47424000 122.439 231.748 3.07566 125.272 -113.1 401.705 11.9141 324.464 182.701 PRESSAVG: 47424000 6.93442 -7.31879 13.3707 -7.31879 -43.2085 9.47893 13.3707 9.47893 13.0294 GPRESSAVG: 47424000 6.8225 -6.93832 12.6827 -7.20062 -43.3099 8.43094 10.7905 9.2266 14.3524 TIMING: 47424000 CPU: 81004.8, 0.00925411/step Wall: 81004.8, 0.00925411/step, 6.62183 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47424000 1857.1514 10468.7535 6892.5102 88.4901 -81487.9827 671.6388 0.0000 0.0000 24622.4224 -36887.0162 312.9049 -61509.4387 -36713.4574 311.6196 48.0348 64.0132 350518.9877 -7.7482 -7.3783 PRESSURE: 47424500 -381.375 -195.202 26.6883 -195.202 -174.025 -79.7444 26.6883 -79.7444 -144.549 GPRESSURE: 47424500 -329.32 -84.0237 -54.5847 -235.564 -31.6373 -73.9894 -106.112 120.223 -291.405 PRESSAVG: 47424500 -41.2338 51.2687 -3.52893 51.2687 28.385 38.9158 -3.52893 38.9158 -3.60905 GPRESSAVG: 47424500 -40.6125 53.216 -5.72693 50.0831 29.9177 38.5884 -3.22107 38.3342 -4.29304 TIMING: 47424500 CPU: 81009.4, 0.00926016/step Wall: 81009.4, 0.00926016/step, 6.62487 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47424500 1888.2662 10353.2338 6912.5106 91.1111 -81421.5072 534.4930 0.0000 0.0000 24473.0132 -37168.8794 311.0062 -61641.8926 -36990.0879 309.8727 -233.3163 -217.4540 350082.9272 -5.4860 -4.9960 LDB: ============= START OF LOAD BALANCING ============== 81015.6 LDB: ============== END OF LOAD BALANCING =============== 81015.6 LDB: =============== DONE WITH MIGRATION ================ 81015.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81016 LDB: Largest compute 238 load 0.043677 is 13.3% of average load 0.328801 LDB: Average compute 0.011183 is 3.4% of average load 0.328801 LDB: TIME 81016 LOAD: AVG 0.328801 MAX 0.356261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81016 LOAD: AVG 0.328801 MAX 0.356261 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81016 LOAD: AVG 0.328801 MAX 0.346243 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81016 LDB: =============== DONE WITH MIGRATION ================ 81016 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47425000 WRITING COORDINATES TO RESTART FILE AT STEP 47425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47425000 29.4417 -62.7631 -39.8867 -62.7631 763.538 112.987 -39.8867 112.987 71.5319 GPRESSURE: 47425000 233.252 -126.719 -24.3318 -162.433 724.705 88.3604 116.104 152.645 -20.2631 PRESSAVG: 47425000 40.4748 9.05245 34.6405 9.05245 3.6735 -5.19399 34.6405 -5.19399 -5.52675 GPRESSAVG: 47425000 42.13 7.99805 35.4386 8.90264 4.08772 -3.37089 33.7926 -8.94928 -5.69698 TIMING: 47425000 CPU: 81014.1, 0.0093591/step Wall: 81014.1, 0.0093591/step, 6.69436 hours remaining, 3932.718750 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: 47425000 1855.7089 10431.8475 6858.0247 85.3594 -81520.1288 758.6036 0.0000 0.0000 24284.8814 -37245.7033 308.6154 -61530.5848 -37062.0300 309.2960 288.1705 312.5648 350364.2483 12.8739 13.5069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47425000 PRESSURE: 47425500 346.297 -114.932 -129.457 -114.932 -638.54 245.796 -129.457 245.796 400.384 GPRESSURE: 47425500 357.568 51.6138 -27.3682 117.166 -449.337 326.593 -183.018 296.841 269.503 PRESSAVG: 47425500 -11.3144 -19.6913 25.0907 -19.6913 15.1403 36.6286 25.0907 36.6286 5.09112 GPRESSAVG: 47425500 -12.3693 -19.9568 26.0297 -20.4297 16.121 37.4917 25.9313 37.1607 3.84657 TIMING: 47425500 CPU: 81018.8, 0.00927541/step Wall: 81018.8, 0.00927541/step, 6.63321 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47425500 1913.2216 10379.7498 6892.6487 78.4375 -81543.8970 611.8351 0.0000 0.0000 24590.0096 -37077.9947 312.4930 -61668.0043 -36899.9280 310.3341 36.0469 59.2447 350132.4377 2.9723 2.5328 PRESSURE: 47426000 -289.488 55.639 13.3214 55.639 -240.545 -137.588 13.3214 -137.588 0.1303 GPRESSURE: 47426000 -273.18 103.64 -103.31 102.992 -226.88 -115.519 -11.4058 -138.329 72.6222 PRESSAVG: 47426000 4.67513 -49.9635 -6.40799 -49.9635 -25.3025 64.0341 -6.40799 64.0341 8.54269 GPRESSAVG: 47426000 4.68308 -51.8921 -7.08163 -50.3223 -25.1406 64.2348 -6.96542 63.4795 9.73392 TIMING: 47426000 CPU: 81023.4, 0.00925027/step Wall: 81023.4, 0.00925027/step, 6.61394 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47426000 1917.8881 10435.5624 6931.4469 89.8697 -81366.9956 700.1682 0.0000 0.0000 24358.1311 -36933.9293 309.5463 -61292.0604 -36749.2257 310.8438 -176.6341 -142.4794 350879.0071 -4.0282 -3.5745 PRESSURE: 47426500 152.211 266.025 152.403 266.025 -398.992 411.351 152.403 411.351 130.618 GPRESSURE: 47426500 163.453 207.474 222.709 336.162 -437.097 395.157 48.6499 313.42 145.071 PRESSAVG: 47426500 -41.3971 35.2071 75.7059 35.2071 26.6836 -1.60725 75.7059 -1.60725 10.3537 GPRESSAVG: 47426500 -41.2011 33.2471 76.188 35.6277 24.956 -2.95421 75.2045 -3.07343 11.7554 TIMING: 47426500 CPU: 81028, 0.00921226/step Wall: 81028, 0.00921226/step, 6.58548 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47426500 1864.0136 10353.7271 6856.0837 72.7357 -81179.7188 520.1693 0.0000 0.0000 24561.7596 -36951.2299 312.1340 -61512.9894 -36766.3336 311.0114 -38.7209 -42.8575 351271.8807 -1.4533 -1.4965 LDB: ============= START OF LOAD BALANCING ============== 81030.5 LDB: ============== END OF LOAD BALANCING =============== 81030.5 LDB: =============== DONE WITH MIGRATION ================ 81030.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81030.8 LDB: Largest compute 454 load 0.044044 is 13.4% of average load 0.328584 LDB: Average compute 0.011205 is 3.4% of average load 0.328584 LDB: TIME 81030.8 LOAD: AVG 0.328584 MAX 0.356607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81030.8 LOAD: AVG 0.328584 MAX 0.356607 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81030.8 LOAD: AVG 0.328584 MAX 0.345858 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81030.8 LDB: =============== DONE WITH MIGRATION ================ 81030.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47427000 207.023 120.635 238.829 120.635 -475.044 40.3047 238.829 40.3047 -78.622 GPRESSURE: 47427000 56.4496 131.261 209.982 -6.91449 -404.072 11.4906 -25.9333 37.0355 9.59994 PRESSAVG: 47427000 42.1852 -7.64509 55.8273 -7.64509 30.3404 -10.8483 55.8273 -10.8483 0.526928 GPRESSAVG: 47427000 41.7722 -6.46774 57.32 -7.2446 29.9297 -11.4385 53.9046 -9.4477 -1.40447 TIMING: 47427000 CPU: 81032.7, 0.00932254/step Wall: 81032.7, 0.00932254/step, 6.66303 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47427000 1914.8610 10533.7876 6870.0694 85.1323 -81345.7127 532.9690 0.0000 0.0000 24384.8166 -37024.0768 309.8854 -61408.8934 -36846.8653 311.4432 -115.5477 -112.6741 350863.7874 24.3508 23.4325 PRESSURE: 47427500 203.923 -78.2698 155.567 -78.2698 -213.404 63.8339 155.567 63.8339 109.851 GPRESSURE: 47427500 198.718 5.8611 -8.8188 -83.1695 -137.673 91.8377 128.477 102.663 115.491 PRESSAVG: 47427500 -67.2695 -28.3952 21.876 -28.3952 -3.70622 19.9072 21.876 19.9072 16.2234 GPRESSAVG: 47427500 -68.0146 -27.314 20.4528 -29.8258 -3.4834 22.8016 22.4814 18.6231 16.3877 TIMING: 47427500 CPU: 81037.3, 0.00924354/step Wall: 81037.3, 0.00924354/step, 6.60528 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47427500 1901.7313 10496.3572 6882.0763 76.3011 -81207.2151 501.0549 0.0000 0.0000 24485.1974 -36864.4969 311.1611 -61349.6943 -36677.2511 310.8017 33.4568 58.8453 350926.0257 -18.2508 -18.3701 PRESSURE: 47428000 -351.868 -160.139 -140.833 -160.139 -216.295 -220.065 -140.833 -220.065 65.0138 GPRESSURE: 47428000 -256.202 -194.559 -22.771 -157.976 -263.829 -255.833 -100.836 -281.069 74.1204 PRESSAVG: 47428000 5.20089 42.1737 17.0274 42.1737 -32.2574 28.6502 17.0274 28.6502 -3.54156 GPRESSAVG: 47428000 5.3903 41.7484 16.0921 42.453 -34.7248 25.9652 17.7405 28.3847 -1.7607 TIMING: 47428000 CPU: 81041.9, 0.00932665/step Wall: 81041.9, 0.00932665/step, 6.66338 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47428000 1865.6944 10388.4354 6863.3265 88.9230 -81284.3733 657.3602 0.0000 0.0000 24439.7194 -36980.9143 310.5831 -61420.6337 -36801.2145 310.8876 -167.7165 -148.6368 351134.1315 -10.1994 -10.3651 LDB: ============= START OF LOAD BALANCING ============== 81045.3 LDB: ============== END OF LOAD BALANCING =============== 81045.3 LDB: =============== DONE WITH MIGRATION ================ 81045.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81045.7 LDB: Largest compute 3084 load 0.044047 is 13.4% of average load 0.328796 LDB: Average compute 0.011216 is 3.4% of average load 0.328796 LDB: TIME 81045.7 LOAD: AVG 0.328796 MAX 0.350554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81045.7 LOAD: AVG 0.328796 MAX 0.350554 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81045.7 LOAD: AVG 0.328796 MAX 0.34644 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81045.7 LDB: =============== DONE WITH MIGRATION ================ 81045.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47428500 159.893 -256.911 109.18 -256.911 436.368 -46.4594 109.18 -46.4594 493.441 GPRESSURE: 47428500 238.431 -136.832 11.1778 -81.9656 359.655 75.9217 331.651 -51.5859 541.733 PRESSAVG: 47428500 32.3986 18.011 35.8331 18.011 -7.93668 -36.1741 35.8331 -36.1741 -18.5695 GPRESSAVG: 47428500 33.9009 19.6315 34.812 17.7736 -7.86651 -35.7987 33.4419 -33.7943 -19.2598 TIMING: 47428500 CPU: 81046.6, 0.00928467/step Wall: 81046.6, 0.00928467/step, 6.63209 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47428500 1857.4536 10551.4097 6843.6494 99.7020 -81596.6030 848.3190 0.0000 0.0000 24307.2855 -37088.7837 308.9001 -61396.0693 -36921.2643 310.2990 363.2339 379.9397 349888.4936 1.9641 2.2582 PRESSURE: 47429000 -108.521 99.2877 -119.082 99.2877 115.937 -52.2765 -119.082 -52.2765 429.608 GPRESSURE: 47429000 -47.3352 118.311 -130.621 48.9663 132.337 -87.5043 -94.4039 9.87721 454.611 PRESSAVG: 47429000 -5.78111 25.8907 48.1842 25.8907 -34.1511 20.9138 48.1842 20.9138 0.203062 GPRESSAVG: 47429000 -6.92789 26.8714 47.3581 27.2189 -33.6434 20.1184 47.4949 20.3099 -0.0567792 TIMING: 47429000 CPU: 81051.2, 0.00924383/step Wall: 81051.2, 0.00924383/step, 6.60164 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47429000 1887.9985 10553.8234 6854.3265 93.5553 -81185.7700 564.8281 0.0000 0.0000 24446.6792 -36784.5590 310.6716 -61231.2382 -36619.1800 310.7961 145.6747 179.8711 350051.5087 -13.2430 -13.5427 PRESSURE: 47429500 -573.642 1.03283 -153.976 1.03283 -846.246 27.081 -153.976 27.081 -294.738 GPRESSURE: 47429500 -527.11 -129.376 -127.146 -42.0706 -789.193 25.2101 -222.108 27.5694 -273.124 PRESSAVG: 47429500 -21.7469 33.0417 22.8207 33.0417 23.5739 51.3023 22.8207 51.3023 -0.212385 GPRESSAVG: 47429500 -22.3792 31.7475 21.6388 30.9521 24.7829 50.5117 23.3178 52.7781 0.255963 TIMING: 47429500 CPU: 81055.9, 0.00941427/step Wall: 81055.9, 0.00941427/step, 6.72205 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47429500 1917.2344 10424.9697 6944.5709 95.2569 -80972.6812 407.9752 0.0000 0.0000 24275.3913 -36907.2828 308.4948 -61182.6741 -36734.6708 311.6757 -571.5418 -529.8090 352747.8657 0.5382 0.8865 LDB: ============= START OF LOAD BALANCING ============== 81060.2 LDB: ============== END OF LOAD BALANCING =============== 81060.2 LDB: =============== DONE WITH MIGRATION ================ 81060.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81060.6 LDB: Largest compute 3083 load 0.044645 is 13.6% of average load 0.327337 LDB: Average compute 0.011167 is 3.4% of average load 0.327337 LDB: TIME 81060.6 LOAD: AVG 0.327337 MAX 0.360088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81060.6 LOAD: AVG 0.327337 MAX 0.360088 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81060.6 LOAD: AVG 0.327337 MAX 0.345102 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81060.6 LDB: =============== DONE WITH MIGRATION ================ 81060.6 Info: useSync: 1 useProxySync: 0 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 375.028 93.0159 245.255 93.0159 398.272 549.163 245.255 549.163 18.8387 GPRESSURE: 47430000 396.855 162.522 331.932 159.492 538.711 446.857 190.539 532.568 -89.8714 PRESSAVG: 47430000 11.3816 4.32669 62.9612 4.32669 -25.869 -4.23047 62.9612 -4.23047 5.80111 GPRESSAVG: 47430000 11.615 4.60955 61.3596 5.21381 -25.4657 -3.15398 63.3285 -6.36959 6.1731 TIMING: 47430000 CPU: 81060.5, 0.00925051/step Wall: 81060.5, 0.00925051/step, 6.60384 hours remaining, 3932.718750 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: 47430000 1875.0182 10376.2297 6908.7226 96.1632 -81308.5678 587.8450 0.0000 0.0000 24463.3709 -37001.2182 310.8837 -61464.5892 -36834.1802 310.1998 264.0463 281.8983 351061.5044 -2.8954 -2.5592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47430000 PRESSURE: 47430500 -70.017 172.723 -8.49415 172.723 -238.608 -206.757 -8.49415 -206.757 -287.877 GPRESSURE: 47430500 -144.217 239.472 -27.1107 119.137 -115.937 -289.355 97.8236 -347.142 -291.779 PRESSAVG: 47430500 25.2955 12.7764 97.6952 12.7764 -25.4041 20.2095 97.6952 20.2095 -0.956687 GPRESSAVG: 47430500 25.2317 13.2635 100.314 15.0522 -24.7845 19.165 97.9281 20.4986 0.619797 TIMING: 47430500 CPU: 81065.2, 0.00941714/step Wall: 81065.2, 0.00941714/step, 6.72148 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47430500 1923.3038 10463.2316 6921.8854 81.7159 -81571.8730 785.6669 0.0000 0.0000 24409.1486 -36986.9208 310.1946 -61396.0693 -36811.3833 310.6647 -198.8338 -183.9778 350665.1522 -0.3551 0.3557 PRESSURE: 47431000 462.729 -105.435 -182.825 -105.435 -42.2511 -217.295 -182.825 -217.295 -22.3082 GPRESSURE: 47431000 501.285 -13.4524 -87.9772 12.0124 -203.262 -67.7641 -271.849 -188.38 148.165 PRESSAVG: 47431000 68.6234 -12.4084 41.9988 -12.4084 -55.85 10.9976 41.9988 10.9976 16.1039 GPRESSAVG: 47431000 67.8855 -12.5876 40.8175 -13.1927 -56.1202 10.1463 42.475 13.586 16.6785 TIMING: 47431000 CPU: 81069.9, 0.0092641/step Wall: 81069.9, 0.0092641/step, 6.61097 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47431000 1917.5601 10301.7095 6930.4129 90.4761 -81658.7957 858.6224 0.0000 0.0000 24455.5780 -37104.4367 310.7847 -61560.0146 -36930.2607 310.3466 132.7233 148.7293 349469.1286 9.6258 9.4812 LDB: ============= START OF LOAD BALANCING ============== 81075.1 LDB: ============== END OF LOAD BALANCING =============== 81075.1 LDB: =============== DONE WITH MIGRATION ================ 81075.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81075.5 LDB: Largest compute 454 load 0.043802 is 13.3% of average load 0.330237 LDB: Average compute 0.011247 is 3.4% of average load 0.330237 LDB: TIME 81075.5 LOAD: AVG 0.330237 MAX 0.351135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81075.5 LOAD: AVG 0.330237 MAX 0.351135 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81075.5 LOAD: AVG 0.330237 MAX 0.348029 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81075.5 LDB: =============== DONE WITH MIGRATION ================ 81075.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47431500 383.038 -31.3742 11.7592 -31.3742 52.0677 80.0802 11.7592 80.0802 352.384 GPRESSURE: 47431500 385.545 -9.75506 -106.178 -76.9972 98.1687 113.122 82.2507 -52.9546 436.114 PRESSAVG: 47431500 15.0881 -34.2215 77.242 -34.2215 -38.6318 -16.7419 77.242 -16.7419 2.6767 GPRESSAVG: 47431500 14.3946 -34.0703 79.186 -35.4392 -38.7691 -15.865 76.0593 -19.4414 4.14821 TIMING: 47431500 CPU: 81074.5, 0.00926547/step Wall: 81074.5, 0.00926547/step, 6.61065 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47431500 1912.1489 10510.7232 6852.6041 85.0540 -81360.9454 615.8073 0.0000 0.0000 24339.2187 -37045.3893 309.3060 -61384.6080 -36876.0386 309.6455 262.4965 306.6092 349698.5408 -6.9557 -6.7421 PRESSURE: 47432000 -462.209 -78.505 349.03 -78.505 -83.6326 -114.44 349.03 -114.44 -696.343 GPRESSURE: 47432000 -484.943 -38.2566 279.041 -52.6049 -69.0112 -184.702 217.569 -38.4456 -613.94 PRESSAVG: 47432000 15.0953 3.04422 48.7559 3.04422 -9.65382 9.9817 48.7559 9.9817 -10.4628 GPRESSAVG: 47432000 15.8637 4.40329 48.2122 0.368693 -10.0913 9.54273 48.3364 10.2348 -11.2838 TIMING: 47432000 CPU: 81079.2, 0.00933883/step Wall: 81079.2, 0.00933883/step, 6.6617 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47432000 1953.8489 10598.7851 7006.7982 94.1739 -81491.8130 661.6994 0.0000 0.0000 24410.2495 -36766.2580 310.2086 -61176.5075 -36587.0285 311.4242 -414.0615 -389.2982 351438.4316 -1.6738 -1.8371 PRESSURE: 47432500 -327.137 -192.855 512.084 -192.855 -567.281 -65.6415 512.084 -65.6415 -420.329 GPRESSURE: 47432500 -345.715 -129.299 461.301 -213.613 -562.024 -152.245 506.573 44.5311 -410.373 PRESSAVG: 47432500 27.0406 -2.07716 2.90671 -2.07716 -0.712642 32.4632 2.90671 32.4632 -0.626476 GPRESSAVG: 47432500 26.3018 0.0994388 3.11978 -2.9338 -1.6333 33.5515 2.24291 33.661 0.0704565 TIMING: 47432500 CPU: 81083.8, 0.00928504/step Wall: 81083.8, 0.00928504/step, 6.62204 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47432500 1945.9775 10494.0069 6900.1709 93.0582 -81127.8309 432.2527 0.0000 0.0000 24456.0314 -36806.3333 310.7904 -61262.3648 -36627.7493 311.2566 -438.2490 -439.3706 350625.8878 8.5671 8.2463 LDB: ============= START OF LOAD BALANCING ============== 81090 LDB: ============== END OF LOAD BALANCING =============== 81090 LDB: =============== DONE WITH MIGRATION ================ 81090 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81090.4 LDB: Largest compute 3084 load 0.043211 is 13.2% of average load 0.327841 LDB: Average compute 0.011188 is 3.4% of average load 0.327841 LDB: TIME 81090.4 LOAD: AVG 0.327841 MAX 0.365639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81090.4 LOAD: AVG 0.327841 MAX 0.365639 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81090.4 LOAD: AVG 0.327841 MAX 0.344501 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81090.4 LDB: =============== DONE WITH MIGRATION ================ 81090.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47433000 -183.93 -27.4185 -343.585 -27.4185 -610.543 46.4836 -343.585 46.4836 -497.134 GPRESSURE: 47433000 -224.717 -181.637 -388.204 65.7162 -634.693 -173.722 -131.969 73.9667 -338.868 PRESSAVG: 47433000 18.6341 43.4107 20.8095 43.4107 -97.5832 22.1179 20.8095 22.1179 -9.88898 GPRESSAVG: 47433000 19.82 41.7188 21.3817 45.076 -96.4875 22.896 23.1633 24.0167 -10.4594 TIMING: 47433000 CPU: 81088.5, 0.00937148/step Wall: 81088.5, 0.00937148/step, 6.68239 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47433000 1935.1980 10472.5417 6919.9353 100.9716 -81402.4580 598.6957 0.0000 0.0000 24436.4159 -36938.6999 310.5412 -61375.1158 -36758.0176 311.0124 -430.5357 -399.4258 350737.0183 -29.6127 -29.0423 PRESSURE: 47433500 7.99891 197.812 84.5741 197.812 -159.479 109.253 84.5741 109.253 -444.594 GPRESSURE: 47433500 76.5156 43.9074 50.2964 244.7 -203.25 106.069 40.732 -45.1556 -366.303 PRESSAVG: 47433500 79.5436 -28.2189 81.9048 -28.2189 -45.8556 -10.4021 81.9048 -10.4021 -2.94042 GPRESSAVG: 47433500 79.7805 -27.348 80.6589 -27.0203 -45.9483 -11.7188 81.8827 -9.85806 -4.30664 TIMING: 47433500 CPU: 81093.1, 0.00922023/step Wall: 81093.1, 0.00922023/step, 6.57326 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47433500 1888.6072 10512.2708 6938.1051 103.9369 -81451.5247 644.9323 0.0000 0.0000 24381.1544 -36982.5178 309.8389 -61363.6722 -36808.5843 311.1799 -198.6914 -164.3461 350814.1169 10.2492 9.8418 PRESSURE: 47434000 184.558 116.007 413.855 116.007 -246.496 26.1274 413.855 26.1274 -329.165 GPRESSURE: 47434000 20.7855 100.66 528.643 -90.0521 -141.682 3.79601 265 222.958 -229.384 PRESSAVG: 47434000 -26.1804 45.2204 50.7066 45.2204 35.8958 -75.3562 50.7066 -75.3562 -16.5503 GPRESSAVG: 47434000 -26.3905 43.7863 50.731 46.5667 35.1401 -72.6696 51.4235 -76.529 -15.3362 TIMING: 47434000 CPU: 81097.7, 0.00924261/step Wall: 81097.7, 0.00924261/step, 6.58793 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47434000 1917.7140 10518.8496 6889.2525 87.3048 -81624.0180 726.2850 0.0000 0.0000 24474.1512 -37010.4609 311.0207 -61484.6121 -36841.3768 310.8532 -130.3676 -116.7601 350542.7671 -2.2783 -2.1955 PRESSURE: 47434500 269.563 182.271 120.533 182.271 53.2035 175.012 120.533 175.012 -582.227 GPRESSURE: 47434500 256.944 76.3066 -42.163 208.206 30.665 66.4574 -0.394918 80.9932 -458.653 PRESSAVG: 47434500 36.9339 -9.21465 72.2283 -9.21465 -43.8823 81.4723 72.2283 81.4723 -10.9909 GPRESSAVG: 47434500 36.0888 -9.65383 74.1495 -10.174 -43.1745 81.2783 71.1641 81.5049 -11.9767 TIMING: 47434500 CPU: 81102.4, 0.00928941/step Wall: 81102.4, 0.00928941/step, 6.61999 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47434500 1916.5310 10471.9280 6874.0537 88.1007 -81422.4732 632.9813 0.0000 0.0000 24461.0078 -36977.8707 310.8537 -61438.8784 -36805.7247 311.3813 -86.4870 -57.0147 350786.8175 -5.9798 -6.3541 LDB: ============= START OF LOAD BALANCING ============== 81104.8 LDB: ============== END OF LOAD BALANCING =============== 81104.8 LDB: =============== DONE WITH MIGRATION ================ 81104.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81105.2 LDB: Largest compute 3083 load 0.043824 is 13.3% of average load 0.329406 LDB: Average compute 0.011208 is 3.4% of average load 0.329406 LDB: TIME 81105.2 LOAD: AVG 0.329406 MAX 0.353684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81105.2 LOAD: AVG 0.329406 MAX 0.353684 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81105.2 LOAD: AVG 0.329406 MAX 0.346892 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81105.2 LDB: =============== DONE WITH MIGRATION ================ 81105.2 Info: useSync: 1 useProxySync: 0 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 -344.839 133.107 -116.116 133.107 112.043 129.804 -116.116 129.804 301.676 GPRESSURE: 47435000 -324.582 260.199 -166.064 -25.57 205.447 119.521 -239.547 112.407 126.587 PRESSAVG: 47435000 -24.0041 -29.4455 6.262 -29.4455 -0.73508 50.385 6.262 50.385 -9.6261 GPRESSAVG: 47435000 -25.4601 -31.3852 5.33166 -30.0671 -0.747573 50.2534 8.37051 54.1538 -9.02106 TIMING: 47435000 CPU: 81107, 0.00923743/step Wall: 81107, 0.00923743/step, 6.58167 hours remaining, 3932.718750 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: 47435000 1917.7356 10518.4624 6843.5370 90.4964 -81408.9864 653.4100 0.0000 0.0000 24425.4641 -36959.8809 310.4020 -61385.3450 -36771.7071 310.8347 22.9599 2.4838 352504.2012 -11.4551 -11.7429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47435000 PRESSURE: 47435500 -6.11643 68.5915 -359.783 68.5915 112.903 62.5035 -359.783 62.5035 -137.807 GPRESSURE: 47435500 19.4437 168.566 -276.31 88.7158 148.732 295.966 -131.393 63.5277 -101.936 PRESSAVG: 47435500 25.9733 -19.7405 84.1018 -19.7405 -2.80692 -1.16349 84.1018 -1.16349 13.938 GPRESSAVG: 47435500 26.2893 -19.2381 84.2826 -20.4646 -2.98928 -0.798573 83.7896 2.62437 15.1977 TIMING: 47435500 CPU: 81111.6, 0.00929202/step Wall: 81111.6, 0.00929202/step, 6.61927 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47435500 1962.7867 10398.1658 6899.5772 95.9349 -81416.9850 542.2511 0.0000 0.0000 24586.4085 -36931.8608 312.4473 -61518.2693 -36753.5206 310.5437 -10.3399 22.0798 351257.6054 12.3681 12.8326 PRESSURE: 47436000 109.789 56.783 -58.0463 56.783 -482.143 -157.304 -58.0463 -157.304 180.205 GPRESSURE: 47436000 -98.1193 -81.013 -111.043 -53.9218 -242.153 -227.212 -94.9403 -233.486 272.272 PRESSAVG: 47436000 27.4333 -50.8265 25.4617 -50.8265 4.59795 38.2324 25.4617 38.2324 14.683 GPRESSAVG: 47436000 27.3399 -52.0385 25.474 -47.8178 5.2564 37.6726 25.2974 38.6328 15.4567 TIMING: 47436000 CPU: 81116.3, 0.00926647/step Wall: 81116.3, 0.00926647/step, 6.59978 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47436000 1910.2995 10371.8791 6899.6026 90.3751 -81652.4412 915.0569 0.0000 0.0000 24196.8191 -37268.4090 307.4963 -61465.2281 -37092.1299 310.4967 -64.0500 -22.6666 351006.3422 15.5714 16.0177 LDB: ============= START OF LOAD BALANCING ============== 81119.7 LDB: ============== END OF LOAD BALANCING =============== 81119.7 LDB: =============== DONE WITH MIGRATION ================ 81119.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81120.1 LDB: Largest compute 454 load 0.043656 is 13.2% of average load 0.329807 LDB: Average compute 0.011194 is 3.4% of average load 0.329807 LDB: TIME 81120.1 LOAD: AVG 0.329807 MAX 0.358617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81120.1 LOAD: AVG 0.329807 MAX 0.358617 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81120.1 LOAD: AVG 0.329807 MAX 0.347517 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81120.1 LDB: =============== DONE WITH MIGRATION ================ 81120.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47436500 475.226 -205.49 -12.765 -205.49 48.7255 -7.65256 -12.765 -7.65256 376.877 GPRESSURE: 47436500 442.073 -157.059 -42.767 -241.312 168.867 -85.3708 113.149 164.023 338.73 PRESSAVG: 47436500 -32.8154 -62.7686 6.85152 -62.7686 45.1465 3.90243 6.85152 3.90243 1.07402 GPRESSAVG: 47436500 -33.1763 -63.6762 5.83972 -64.9168 47.6732 6.54569 7.77211 5.90362 -1.51716 TIMING: 47436500 CPU: 81120.9, 0.00931608/step Wall: 81120.9, 0.00931608/step, 6.63383 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47436500 1849.3608 10323.5813 6834.4066 74.4615 -81415.8730 722.7695 0.0000 0.0000 24275.8862 -37335.4071 308.5011 -61611.2933 -37155.7759 308.7657 300.2759 316.5565 350499.6119 4.4684 4.3266 PRESSURE: 47437000 -547.53 24.3909 -60.1541 24.3909 -205.841 -356.712 -60.1541 -356.712 -119.695 GPRESSURE: 47437000 -507.195 -68.632 9.41532 23.3957 -147.547 -380.96 -51.8898 -228.18 -141.137 PRESSAVG: 47437000 -14.8912 -53.5913 -35.6795 -53.5913 28.9985 -10.6861 -35.6795 -10.6861 14.3885 GPRESSAVG: 47437000 -14.2563 -52.035 -36.0061 -53.1766 29.5405 -10.1521 -35.8156 -11.0467 13.6981 TIMING: 47437000 CPU: 81125.6, 0.00925118/step Wall: 81125.6, 0.00925118/step, 6.58633 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47437000 1973.4688 10435.8790 6886.2779 96.2142 -81686.2354 663.9745 0.0000 0.0000 24461.9260 -37168.4950 310.8653 -61630.4210 -36994.0479 309.6712 -291.0220 -265.2929 350591.6454 9.4986 9.6608 PRESSURE: 47437500 -617.878 167.988 -113.181 167.988 -301.657 194.131 -113.181 194.131 -346.309 GPRESSURE: 47437500 -514.939 96.6791 -12.4118 115.767 -194.949 95.1388 -192.042 155.489 -525.103 PRESSAVG: 47437500 -36.297 3.7957 -9.71495 3.7957 23.2494 43.6231 -9.71495 43.6231 36.3311 GPRESSAVG: 47437500 -37.1535 4.90199 -9.3573 4.85677 23.8977 41.4276 -10.4626 42.6827 37.9099 TIMING: 47437500 CPU: 81130.2, 0.00926665/step Wall: 81130.2, 0.00926665/step, 6.59605 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47437500 1865.6761 10466.5058 6907.0956 93.2527 -81757.4007 635.4456 0.0000 0.0000 24285.4134 -37504.0116 308.6222 -61789.4249 -37340.1481 308.8281 -421.9479 -411.6635 349575.1725 7.7612 8.2180 LDB: ============= START OF LOAD BALANCING ============== 81134.5 LDB: ============== END OF LOAD BALANCING =============== 81134.5 LDB: =============== DONE WITH MIGRATION ================ 81134.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81134.9 LDB: Largest compute 454 load 0.044722 is 13.6% of average load 0.329674 LDB: Average compute 0.011237 is 3.4% of average load 0.329674 LDB: TIME 81134.9 LOAD: AVG 0.329674 MAX 0.355746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81134.9 LOAD: AVG 0.329674 MAX 0.355746 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81134.9 LOAD: AVG 0.329674 MAX 0.347596 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81134.9 LDB: =============== DONE WITH MIGRATION ================ 81134.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47438000 501.382 221.403 122.02 221.403 -267.318 286.998 122.02 286.998 212.134 GPRESSURE: 47438000 414.763 42.9099 -0.593562 26.0037 -171.201 262.799 477.091 361.89 219.254 PRESSAVG: 47438000 33.0604 -7.42679 79.7972 -7.42679 24.9363 0.744141 79.7972 0.744141 19.3648 GPRESSAVG: 47438000 34.452 -9.30861 78.4467 -6.7653 23.7741 0.668721 81.4255 0.920307 19.1089 TIMING: 47438000 CPU: 81134.9, 0.00930941/step Wall: 81134.9, 0.00930941/step, 6.6252 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47438000 1854.3884 10477.2089 6902.8995 91.7002 -81742.1915 583.1715 0.0000 0.0000 24189.1204 -37643.7026 307.3985 -61832.8230 -37473.3835 309.2501 148.7325 154.2719 348584.7572 25.7872 25.7784 PRESSURE: 47438500 -273.95 -354.081 -39.5494 -354.081 50.4673 262.269 -39.5494 262.269 85.8418 GPRESSURE: 47438500 -281.681 -325.384 40.8332 -243.779 254.665 223.18 -108.538 192.997 -19.8966 PRESSAVG: 47438500 -2.68864 -22.9491 -4.47321 -22.9491 22.6677 -53.7364 -4.47321 -53.7364 14.2019 GPRESSAVG: 47438500 -4.48842 -22.5844 -4.30513 -21.4846 22.8651 -53.0574 -2.69075 -54.1968 14.5601 TIMING: 47438500 CPU: 81139.5, 0.00922879/step Wall: 81139.5, 0.00922878/step, 6.56654 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47438500 1909.4766 10423.6617 6927.2473 92.0720 -81544.8773 664.5603 0.0000 0.0000 24092.2995 -37435.5599 306.1681 -61527.8595 -37266.0951 308.1190 -45.8802 -15.6376 350774.4474 11.3937 10.9789 PRESSURE: 47439000 108.515 140.161 132.539 140.161 -189.47 -100.675 132.539 -100.675 144.12 GPRESSURE: 47439000 135.572 30.2549 99.4912 -60.5427 -88.3718 4.38222 -2.69212 -163.272 14.7513 PRESSAVG: 47439000 37.6835 -27.7816 3.25508 -27.7816 -35.2791 -35.7072 3.25508 -35.7072 25.2208 GPRESSAVG: 47439000 37.4085 -28.0826 2.10123 -28.4713 -33.3159 -35.704 4.66701 -33.6809 24.9866 TIMING: 47439000 CPU: 81144.1, 0.00923931/step Wall: 81144.1, 0.00923931/step, 6.57274 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47439000 1958.5051 10348.4257 6880.0461 90.4803 -81562.6712 598.3674 0.0000 0.0000 24534.8455 -37152.0010 311.7920 -61686.8465 -36957.1903 309.7245 21.0548 20.6504 350075.1256 9.2084 9.6931 LDB: ============= START OF LOAD BALANCING ============== 81149.3 LDB: ============== END OF LOAD BALANCING =============== 81149.3 LDB: =============== DONE WITH MIGRATION ================ 81149.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81149.7 LDB: Largest compute 454 load 0.045259 is 13.8% of average load 0.328117 LDB: Average compute 0.011197 is 3.4% of average load 0.328117 LDB: TIME 81149.7 LOAD: AVG 0.328117 MAX 0.351398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81149.7 LOAD: AVG 0.328117 MAX 0.351398 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81149.7 LOAD: AVG 0.328117 MAX 0.345631 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81149.7 LDB: =============== DONE WITH MIGRATION ================ 81149.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47439500 72.4277 -124.397 -46.4133 -124.397 13.131 235.465 -46.4133 235.465 -180.445 GPRESSURE: 47439500 83.0537 -100.806 -63.452 -282.855 71.6098 223.614 -68.4471 184.556 -178.098 PRESSAVG: 47439500 -16.7561 11.0121 -5.96676 11.0121 13.8717 -27.1815 -5.96676 -27.1815 23.9591 GPRESSAVG: 47439500 -18.5453 10.4153 -4.50283 11.4654 14.2945 -26.33 -8.06773 -26.5604 24.5943 TIMING: 47439500 CPU: 81148.7, 0.00925593/step Wall: 81148.7, 0.00925593/step, 6.58328 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47439500 1908.4536 10578.3154 6841.0276 85.5665 -81907.5810 1002.7218 0.0000 0.0000 24372.9594 -37118.5366 309.7347 -61491.4960 -36956.7967 310.0059 -31.6289 -7.8115 350620.7284 7.0249 6.7812 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 485.7 375.761 -49.5531 375.761 327.1 -652.219 -49.5531 -652.219 -538.007 GPRESSURE: 47440000 462.993 274.716 -76.2389 252.189 380.036 -657.811 -192.538 -654.958 -532.456 PRESSAVG: 47440000 -20.6462 39.0024 -13.6504 39.0024 32.1776 -12.1762 -13.6504 -12.1762 -1.8471 GPRESSAVG: 47440000 -21.1538 38.5594 -14.1525 40.4665 31.6702 -12.8021 -13.9139 -12.0189 -1.29468 TIMING: 47440000 CPU: 81153.4, 0.00927257/step Wall: 81153.4, 0.00927257/step, 6.59383 hours remaining, 3932.718750 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: 47440000 1950.5618 10489.0497 6858.8815 85.1349 -81727.7394 726.4133 0.0000 0.0000 24524.8319 -37092.8662 311.6648 -61617.6981 -36917.0382 310.5774 91.5973 103.5241 349009.4949 3.2281 3.0739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47440000 PRESSURE: 47440500 -635.189 -184.704 209.894 -184.704 141.088 -131.042 209.894 -131.042 210.039 GPRESSURE: 47440500 -573.508 -144.751 167.048 -192.8 44.3457 -2.33664 81.7954 -2.32439 263.744 PRESSAVG: 47440500 21.051 9.15216 91.7489 9.15216 -9.13397 -32.7352 91.7489 -32.7352 11.8163 GPRESSAVG: 47440500 18.8623 9.72445 92.5503 9.6499 -9.67141 -30.4029 91.3367 -34.4867 11.4823 TIMING: 47440500 CPU: 81158, 0.00933341/step Wall: 81158, 0.00933341/step, 6.63579 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47440500 1893.7170 10410.4886 6911.1521 80.6646 -81635.7473 675.2707 0.0000 0.0000 24543.6354 -37120.8189 311.9037 -61664.4543 -36930.5441 310.2780 -94.6874 -88.4728 350286.8272 7.9111 6.8911 LDB: ============= START OF LOAD BALANCING ============== 81164.1 LDB: ============== END OF LOAD BALANCING =============== 81164.2 LDB: =============== DONE WITH MIGRATION ================ 81164.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81164.5 LDB: Largest compute 798 load 0.044258 is 13.4% of average load 0.329170 LDB: Average compute 0.011253 is 3.4% of average load 0.329170 LDB: TIME 81164.5 LOAD: AVG 0.32917 MAX 0.360394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81164.5 LOAD: AVG 0.32917 MAX 0.360394 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81164.5 LOAD: AVG 0.32917 MAX 0.34673 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81164.5 LDB: =============== DONE WITH MIGRATION ================ 81164.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47441000 -56.1044 249.054 134.493 249.054 -242.27 -154.173 134.493 -154.173 125.111 GPRESSURE: 47441000 47.2978 310.547 221.518 124.612 -178.602 -75.865 44.8269 -363.928 74.0519 PRESSAVG: 47441000 48.2993 -3.24173 5.48132 -3.24173 -18.5863 -29.4744 5.48132 -29.4744 1.29469 GPRESSAVG: 47441000 49.2125 -2.96046 3.86861 -3.05132 -17.4685 -31.2116 4.87025 -31.069 0.831247 TIMING: 47441000 CPU: 81162.6, 0.00921096/step Wall: 81162.6, 0.00921096/step, 6.54746 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47441000 1897.4424 10540.5532 6886.2665 85.5677 -81760.7112 720.0968 0.0000 0.0000 24381.6516 -37249.1330 309.8452 -61630.7845 -37076.2860 309.7762 -57.7547 -19.0842 349546.0263 10.3359 10.8584 PRESSURE: 47441500 440.708 128.692 -433.042 128.692 -116.02 -423.032 -433.042 -423.032 37.2504 GPRESSURE: 47441500 410.848 1.54285 -447.014 29.8049 -10.0515 -488.887 -351.421 -409.099 49.6244 PRESSAVG: 47441500 15.6818 22.9473 41.2844 22.9473 -12.1402 9.73087 41.2844 9.73087 7.96191 GPRESSAVG: 47441500 14.8192 21.5066 41.7197 23.2764 -12.6967 8.84779 41.8708 11.5546 5.63416 TIMING: 47441500 CPU: 81167.2, 0.00921565/step Wall: 81167.2, 0.00921565/step, 6.54951 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47441500 1854.2265 10476.5865 6894.3287 92.9819 -81668.0792 782.8213 0.0000 0.0000 24273.5469 -37293.5875 308.4714 -61567.1343 -37118.9031 309.9813 120.6462 150.1404 350439.9154 3.8345 2.5855 PRESSURE: 47442000 80.6086 229.081 170.546 229.081 -585.664 250.695 170.546 250.695 96.644 GPRESSURE: 47442000 55.0635 196.239 124.685 172.301 -541.138 5.57293 69.7844 66.0303 141.157 PRESSAVG: 47442000 52.1275 -43.6958 43.6742 -43.6958 -71.166 -16.4825 43.6742 -16.4825 -24.1574 GPRESSAVG: 47442000 51.8082 -44.5236 43.4725 -44.9079 -71.2225 -15.8835 42.838 -18.6668 -23.1805 TIMING: 47442000 CPU: 81171.9, 0.00924765/step Wall: 81171.9, 0.00924765/step, 6.57097 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47442000 1897.6376 10418.5870 6903.5132 110.7546 -81637.6014 599.0569 0.0000 0.0000 24268.2147 -37439.8374 308.4036 -61708.0521 -37276.9030 308.9163 -136.1370 -114.9724 350446.7588 -14.3986 -14.1983 PRESSURE: 47442500 -61.5349 -391.874 -98.9504 -391.874 -68.937 164.701 -98.9504 164.701 -299.651 GPRESSURE: 47442500 -10.5884 -420.52 14.0703 -375.47 -45.6679 156.194 -168.272 129.411 -312.444 PRESSAVG: 47442500 -7.24274 -7.57434 -28.5231 -7.57434 35.9944 -0.579769 -28.5231 -0.579769 -8.47846 GPRESSAVG: 47442500 -6.69249 -7.55247 -28.7255 -7.13063 36.4686 -0.21885 -27.8858 -1.50478 -7.78287 TIMING: 47442500 CPU: 81176.5, 0.00927217/step Wall: 81176.5, 0.00927217/step, 6.5871 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47442500 1935.9876 10392.4826 6865.4861 88.4631 -81860.8738 771.0172 0.0000 0.0000 24516.4478 -37290.9894 311.5582 -61807.4372 -37112.8947 308.9581 -143.3742 -122.9001 350400.7856 6.7577 7.3311 LDB: ============= START OF LOAD BALANCING ============== 81179 LDB: ============== END OF LOAD BALANCING =============== 81179 LDB: =============== DONE WITH MIGRATION ================ 81179 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81179.3 LDB: Largest compute 454 load 0.047109 is 14.4% of average load 0.327841 LDB: Average compute 0.011202 is 3.4% of average load 0.327841 LDB: TIME 81179.3 LOAD: AVG 0.327841 MAX 0.35078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81179.3 LOAD: AVG 0.327841 MAX 0.35078 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81179.3 LOAD: AVG 0.327841 MAX 0.345447 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81179.3 LDB: =============== DONE WITH MIGRATION ================ 81179.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47443000 -128.634 -157.791 400.445 -157.791 -285.269 207.923 400.445 207.923 -87.64 GPRESSURE: 47443000 -206.032 -170.006 442.448 -20.003 -216.812 116.609 210.695 284.181 17.0403 PRESSAVG: 47443000 -70.3496 -37.6403 -26.7003 -37.6403 76.7163 38.2396 -26.7003 38.2396 -8.09611 GPRESSAVG: 47443000 -72.4529 -38.7309 -27.9182 -38.6399 77.5411 38.1816 -26.4986 38.0026 -7.71007 TIMING: 47443000 CPU: 81181.1, 0.00929132/step Wall: 81181.1, 0.00929132/step, 6.59942 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47443000 1846.5783 10377.7168 6884.5532 94.1138 -81760.1500 709.7960 0.0000 0.0000 24329.5956 -37517.7962 309.1837 -61847.3918 -37346.6674 309.7440 -167.1812 -135.2680 350858.6188 -0.5765 -0.8739 PRESSURE: 47443500 -178.364 -116.691 83.5674 -116.691 -353.518 -48.4525 83.5674 -48.4525 339.947 GPRESSURE: 47443500 -225.431 -31.6407 115.187 29.6871 -208.473 -84.0758 115.38 84.1151 308.406 PRESSAVG: 47443500 -80.2872 11.9202 -5.07036 11.9202 53.1717 9.6893 -5.07036 9.6893 6.38252 GPRESSAVG: 47443500 -78.3665 11.8612 -6.56508 11.858 52.6947 10.1432 -6.85188 12.1937 7.05413 TIMING: 47443500 CPU: 81185.8, 0.00925908/step Wall: 81185.8, 0.00925908/step, 6.57523 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47443500 1931.5290 10417.2736 6917.7664 89.8571 -81857.2651 773.8038 0.0000 0.0000 24490.2195 -37236.8157 311.2249 -61727.0352 -37064.6683 308.7721 -63.9782 -41.8329 350965.5407 -6.9110 -6.2059 PRESSURE: 47444000 -200.221 32.6077 137.872 32.6077 46.4705 -358.231 137.872 -358.231 203.355 GPRESSURE: 47444000 -158.979 -108.905 169.941 101.7 25.7191 -400.697 -18.2459 -345.862 226.734 PRESSAVG: 47444000 16.5426 -32.3037 30.128 -32.3037 1.11435 -59.1752 30.128 -59.1752 1.82002 GPRESSAVG: 47444000 16.5194 -33.4254 29.7707 -32.9953 0.543096 -57.9164 30.4603 -57.1538 2.6951 TIMING: 47444000 CPU: 81190.4, 0.00927495/step Wall: 81190.4, 0.00927495/step, 6.58522 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47444000 1967.6787 10510.5239 6924.9965 97.2343 -81682.5376 718.9007 0.0000 0.0000 24316.5034 -37146.7000 309.0173 -61463.2034 -36968.5168 308.5723 16.5349 31.1579 350824.7670 6.4923 6.5859 LDB: ============= START OF LOAD BALANCING ============== 81193.8 LDB: ============== END OF LOAD BALANCING =============== 81193.8 LDB: =============== DONE WITH MIGRATION ================ 81193.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81194.2 LDB: Largest compute 458 load 0.042711 is 13.0% of average load 0.328320 LDB: Average compute 0.011202 is 3.4% of average load 0.328320 LDB: TIME 81194.2 LOAD: AVG 0.32832 MAX 0.354782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81194.2 LOAD: AVG 0.32832 MAX 0.354782 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81194.2 LOAD: AVG 0.32832 MAX 0.346083 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81194.2 LDB: =============== DONE WITH MIGRATION ================ 81194.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47444500 -57.8219 -187.892 -184.455 -187.892 127.842 228.513 -184.455 228.513 633.409 GPRESSURE: 47444500 -23.205 -158.901 -85.6287 100.566 123.611 388.233 -117.788 203.842 716.796 PRESSAVG: 47444500 -7.22812 27.9719 -34.5707 27.9719 3.97774 -51.2497 -34.5707 -51.2497 9.01349 GPRESSAVG: 47444500 -6.80406 29.1081 -35.3906 26.544 3.15377 -51.6277 -33.9927 -52.9451 9.37153 TIMING: 47444500 CPU: 81195, 0.00923231/step Wall: 81195, 0.00923231/step, 6.55366 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47444500 1940.0911 10493.5880 6931.6531 79.8824 -81455.9730 542.5709 0.0000 0.0000 24488.1914 -36979.9961 311.1991 -61468.1875 -36812.8734 311.2542 234.4765 272.4007 349761.6687 1.9210 1.9071 PRESSURE: 47445000 328.081 132.9 171.521 132.9 -238.361 -85.0989 171.521 -85.0989 598.36 GPRESSURE: 47445000 432.749 96.9103 235.094 179.962 -87.8029 -71.7821 213.325 144.952 375.095 PRESSAVG: 47445000 -34.9631 -3.146 -47.0644 -3.146 20.9678 43.3545 -47.0644 43.3545 -7.91022 GPRESSAVG: 47445000 -35.0158 -3.20355 -47.0188 -0.239639 21.2016 43.0972 -49.3514 40.6154 -8.33691 TIMING: 47445000 CPU: 81199.6, 0.00923385/step Wall: 81199.6, 0.00923385/step, 6.55347 hours remaining, 3932.718750 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: 47445000 1840.5804 10485.9336 6932.0142 86.6092 -81577.8010 757.1145 0.0000 0.0000 24602.1598 -36873.3894 312.6474 -61475.5493 -36696.1480 310.4794 229.3598 240.0134 350291.0147 -7.3018 -7.3837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47445000 WRITING COORDINATES TO DCD FILE AT STEP 47445000 WRITING COORDINATES TO RESTART FILE AT STEP 47445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47445500 101.643 -28.655 574.169 -28.655 -160.438 117.735 574.169 117.735 240.617 GPRESSURE: 47445500 44.4633 -29.2978 529.244 -38.0579 -153.466 185.366 409.447 66.6731 362.749 PRESSAVG: 47445500 -27.3988 56.0379 68.4054 56.0379 36.2722 -12.8657 68.4054 -12.8657 -1.2696 GPRESSAVG: 47445500 -27.2713 54.6555 68.7726 55.216 35.3527 -12.8667 68.4516 -12.259 0.13305 TIMING: 47445500 CPU: 81204.3, 0.00927214/step Wall: 81204.3, 0.00927214/step, 6.57935 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47445500 1872.8659 10464.0355 6884.8839 84.2895 -81279.0453 614.1896 0.0000 0.0000 24182.0946 -37176.6863 307.3092 -61358.7809 -37004.4532 310.0851 60.6075 84.5820 349541.6641 2.5346 2.7382 LDB: ============= START OF LOAD BALANCING ============== 81208.6 LDB: ============== END OF LOAD BALANCING =============== 81208.6 LDB: =============== DONE WITH MIGRATION ================ 81208.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81209 LDB: Largest compute 454 load 0.045473 is 13.9% of average load 0.328211 LDB: Average compute 0.011216 is 3.4% of average load 0.328211 LDB: TIME 81209 LOAD: AVG 0.328211 MAX 0.353936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81209 LOAD: AVG 0.328211 MAX 0.353936 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81209 LOAD: AVG 0.328211 MAX 0.345703 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81209 LDB: =============== DONE WITH MIGRATION ================ 81209 Info: useSync: 1 useProxySync: 0 PRESSURE: 47446000 -186.017 255.817 304.532 255.817 -495.283 -307.855 304.532 -307.855 -135.102 GPRESSURE: 47446000 -189.522 349.279 73.4578 387.893 -448.539 -102.247 247.674 -505.051 -119.708 PRESSAVG: 47446000 -0.064368 59.3674 49.2796 59.3674 1.05353 24.7935 49.2796 24.7935 10.6655 GPRESSAVG: 47446000 0.736496 60.4992 50.1858 61.0559 0.30864 26.6387 49.8162 23.1209 10.4177 TIMING: 47446000 CPU: 81208.9, 0.00923646/step Wall: 81208.9, 0.00923646/step, 6.55276 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47446000 1935.7542 10464.9836 6839.9995 98.7879 -81465.9864 631.1274 0.0000 0.0000 24471.9517 -37023.3822 310.9927 -61495.3339 -36840.8081 309.4244 -272.1342 -252.5896 351004.5649 3.8849 3.8209 PRESSURE: 47446500 487.497 -82.0971 48.5831 -82.0971 537.627 65.7655 48.5831 65.7655 159.049 GPRESSURE: 47446500 462.494 8.71821 115.83 5.08436 470.948 -95.9688 191.746 204.98 292.264 PRESSAVG: 47446500 15.8703 59.8222 31.9755 59.8222 28.107 -4.96483 31.9755 -4.96483 7.91866 GPRESSAVG: 47446500 14.396 62.0239 33.8742 60.3144 27.1502 -6.28804 31.9755 -2.13751 7.82085 TIMING: 47446500 CPU: 81213.5, 0.00920299/step Wall: 81213.5, 0.00920299/step, 6.52773 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47446500 1870.1935 10423.7167 6926.0949 82.3679 -81530.4744 651.4205 0.0000 0.0000 24339.1409 -37237.5400 309.3050 -61576.6809 -37058.5932 309.8908 394.7242 408.5688 349841.9740 17.2986 16.4557 PRESSURE: 47447000 182.655 -71.74 69.5555 -71.74 -276.185 -174.757 69.5555 -174.757 -365.825 GPRESSURE: 47447000 184.368 -44.9247 -163.963 24.1649 -266.375 -217.832 46.0956 49.9956 -331.18 PRESSAVG: 47447000 -39.6789 10.9179 25.4828 10.9179 17.0877 -13.1826 25.4828 -13.1826 -1.1685 GPRESSAVG: 47447000 -38.7225 8.4068 24.5852 10.901 17.2028 -12.917 28.9507 -12.6404 -3.22268 TIMING: 47447000 CPU: 81218.1, 0.00918981/step Wall: 81218.1, 0.00918981/step, 6.51711 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47447000 1926.6061 10382.9953 6917.9614 85.2072 -81270.0494 544.4914 0.0000 0.0000 24528.8531 -36883.9348 311.7159 -61412.7879 -36707.0400 310.7596 -153.1184 -137.7289 351351.8895 -7.9199 -8.2474 LDB: ============= START OF LOAD BALANCING ============== 81223.3 LDB: ============== END OF LOAD BALANCING =============== 81223.3 LDB: =============== DONE WITH MIGRATION ================ 81223.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81223.7 LDB: Largest compute 666 load 0.042972 is 13.1% of average load 0.328639 LDB: Average compute 0.011225 is 3.4% of average load 0.328639 LDB: TIME 81223.7 LOAD: AVG 0.328639 MAX 0.349517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81223.7 LOAD: AVG 0.328639 MAX 0.349517 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81223.7 LOAD: AVG 0.328639 MAX 0.346434 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81223.7 LDB: =============== DONE WITH MIGRATION ================ 81223.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47447500 -126.348 -5.36681 430.419 -5.36681 -517.437 101.292 430.419 101.292 152.727 GPRESSURE: 47447500 -95.5542 -24.4938 471.183 -11.5243 -532.962 74.1108 402.124 7.44176 157.005 PRESSAVG: 47447500 -7.00884 31.0737 26.732 31.0737 -18.5956 7.14299 26.732 7.14299 36.0382 GPRESSAVG: 47447500 -5.47864 33.3431 26.489 28.2807 -19.1848 7.92442 25.8587 7.93201 36.3183 TIMING: 47447500 CPU: 81222.7, 0.00922161/step Wall: 81222.7, 0.00922162/step, 6.53838 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47447500 1903.2959 10398.8671 6897.1645 83.4094 -81309.5854 465.6190 0.0000 0.0000 24538.2886 -37022.9409 311.8358 -61561.2295 -36836.2807 310.1039 -163.6860 -157.1703 349026.3756 3.4779 3.8850 PRESSURE: 47448000 -130.869 47.9722 95.6697 47.9722 76.1098 153.414 95.6697 153.414 349.55 GPRESSURE: 47448000 55.3171 36.5735 66.0804 153.53 134.323 108 -119.927 93.4121 220.647 PRESSAVG: 47448000 -23.7325 26.7888 22.0968 26.7888 62.8252 11.6504 22.0968 11.6504 -3.77084 GPRESSAVG: 47448000 -25.8599 26.2279 22.5047 30.0812 66.6181 9.95436 21.283 11.9059 -5.06533 TIMING: 47448000 CPU: 81227.3, 0.00920158/step Wall: 81227.3, 0.00920158/step, 6.5229 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47448000 1911.2465 10418.8660 6890.3344 91.0058 -81584.9256 656.1868 0.0000 0.0000 24200.9387 -37416.3474 307.5487 -61617.2860 -37247.1404 309.7154 98.2636 136.7623 349710.1723 11.7739 11.8976 PRESSURE: 47448500 -104.54 -68.5687 -131.464 -68.5687 -260.75 -76.5452 -131.464 -76.5452 191.616 GPRESSURE: 47448500 -71.8874 76.6184 -75.529 -72.1449 -315.113 -116.996 -1.15208 -53.8542 239.773 PRESSAVG: 47448500 -53.5065 22.6077 -22.8652 22.6077 57.8177 28.5832 -22.8652 28.5832 -10.4941 GPRESSAVG: 47448500 -54.4237 23.5003 -24.2445 21.7542 57.9455 30.6411 -22.4382 30.4747 -9.56916 TIMING: 47448500 CPU: 81231.9, 0.00928821/step Wall: 81231.9, 0.00928821/step, 6.58302 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47448500 1876.8252 10336.3824 6876.7854 97.8748 -81306.1216 438.2528 0.0000 0.0000 24334.9562 -37345.0448 309.2518 -61680.0010 -37161.4378 309.1556 -57.8911 -49.0759 350877.0533 -2.0610 -2.0158 LDB: ============= START OF LOAD BALANCING ============== 81238.1 LDB: ============== END OF LOAD BALANCING =============== 81238.1 LDB: =============== DONE WITH MIGRATION ================ 81238.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81238.5 LDB: Largest compute 1920 load 0.043627 is 13.2% of average load 0.329412 LDB: Average compute 0.011220 is 3.4% of average load 0.329412 LDB: TIME 81238.5 LOAD: AVG 0.329412 MAX 0.355886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81238.5 LOAD: AVG 0.329412 MAX 0.355886 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81238.5 LOAD: AVG 0.329412 MAX 0.347281 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81238.5 LDB: =============== DONE WITH MIGRATION ================ 81238.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47449000 -68.7871 -68.3637 -115.206 -68.3637 -14.3665 642.076 -115.206 642.076 87.8569 GPRESSURE: 47449000 -44.9249 -67.9758 -112.617 -73.6028 118.467 620.627 -106.83 497.943 37.8089 PRESSAVG: 47449000 -41.3423 33.506 39.3267 33.506 61.8568 2.95179 39.3267 2.95179 17.6235 GPRESSAVG: 47449000 -40.1963 31.3455 40.5081 32.3499 63.8855 3.42127 40.3526 1.52421 18.9055 TIMING: 47449000 CPU: 81236.6, 0.0092979/step Wall: 81236.6, 0.0092979/step, 6.58859 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47449000 1874.6732 10487.4026 6879.7960 81.5898 -81549.3069 677.1017 0.0000 0.0000 24681.1638 -36867.5799 313.6514 -61548.7436 -36683.0665 311.5643 1.5678 37.1169 349682.4103 12.7127 14.1982 PRESSURE: 47449500 17.5524 17.6181 -41.0041 17.6181 571.408 -168.711 -41.0041 -168.711 -292.192 GPRESSURE: 47449500 218.419 26.8112 -42.6908 42.7154 392.361 -181.843 -203.822 -208.725 -334.969 PRESSAVG: 47449500 -30.7119 56.7482 -20.8478 56.7482 12.1106 32.8054 -20.8478 32.8054 -1.9349 GPRESSAVG: 47449500 -31.7376 57.1811 -22.1068 58.7172 12.2066 33.4367 -20.751 30.9277 -1.90705 TIMING: 47449500 CPU: 81241.2, 0.00929068/step Wall: 81241.2, 0.00929068/step, 6.58219 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47449500 1893.4432 10637.7989 6884.7558 87.3634 -81481.8176 565.2192 0.0000 0.0000 24483.7941 -36929.4429 311.1432 -61413.2370 -36762.0149 311.2663 98.9226 91.9372 349799.5942 -6.8454 -7.1460 PRESSURE: 47450000 -861.328 22.5581 -38.718 22.5581 145.858 -405.638 -38.718 -405.638 -227.756 GPRESSURE: 47450000 -712.416 -152.312 -121.45 143.257 46.6819 -407.801 -166.628 -454.648 -246.57 PRESSAVG: 47450000 1.39899 72.5577 -16.7306 72.5577 -6.76919 -18.3784 -16.7306 -18.3784 12.1784 GPRESSAVG: 47450000 2.93039 71.4879 -16.197 71.4677 -7.47742 -19.8811 -16.9112 -18.2657 13.6582 TIMING: 47450000 CPU: 81245.9, 0.00926896/step Wall: 81245.9, 0.00926896/step, 6.56551 hours remaining, 3932.718750 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: 47450000 1915.1546 10426.7775 6890.2213 93.4384 -81458.0783 527.1562 0.0000 0.0000 24300.8010 -37304.5293 308.8177 -61605.3304 -37123.3818 310.3082 -314.4087 -304.1015 351849.7084 2.2694 3.0371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47450000 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: 47450500 -46.85 -189.537 -167.721 -189.537 -274.833 254.642 -167.721 254.642 306.712 GPRESSURE: 47450500 -88.6664 -145.644 -236.345 -1.06902 -280.839 325.936 -221.321 92.0618 476.71 PRESSAVG: 47450500 -39.9528 57.0216 21.1284 57.0216 -54.7289 20.3652 21.1284 20.3652 3.37287 GPRESSAVG: 47450500 -39.2571 57.9239 20.5829 59.5591 -54.3796 21.2867 22.2175 16.5366 4.01581 TIMING: 47450500 CPU: 81250.5, 0.00923811/step Wall: 81250.5, 0.00923811/step, 6.54238 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47450500 1879.1154 10383.0175 6841.2153 95.6045 -81534.4856 677.5479 0.0000 0.0000 24479.6936 -37178.2914 311.0911 -61657.9850 -36998.2793 309.5206 -4.9901 35.7349 348657.8794 -30.4363 -29.8736 LDB: ============= START OF LOAD BALANCING ============== 81253 LDB: ============== END OF LOAD BALANCING =============== 81253 LDB: =============== DONE WITH MIGRATION ================ 81253 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81253.3 LDB: Largest compute 798 load 0.043806 is 13.3% of average load 0.329769 LDB: Average compute 0.011245 is 3.4% of average load 0.329769 LDB: TIME 81253.3 LOAD: AVG 0.329769 MAX 0.352847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81253.3 LOAD: AVG 0.329769 MAX 0.352847 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81253.3 LOAD: AVG 0.329769 MAX 0.346735 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81253.3 LDB: =============== DONE WITH MIGRATION ================ 81253.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47451000 84.6586 150.359 138.791 150.359 -115.578 -173.31 138.791 -173.31 -469.559 GPRESSURE: 47451000 66.3845 113.148 89.7736 116.588 -154.954 -87.2807 39.0849 -223.249 -479.831 PRESSAVG: 47451000 8.13522 40.2554 -32.3857 40.2554 24.2748 19.2035 -32.3857 19.2035 32.2838 GPRESSAVG: 47451000 7.85072 43.2197 -32.1417 39.9544 24.0192 19.7636 -31.8424 20.0233 32.9246 TIMING: 47451000 CPU: 81255.2, 0.00934349/step Wall: 81255.2, 0.00934349/step, 6.61571 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47451000 1871.7095 10479.3226 6903.1931 84.6467 -81480.3073 533.3511 0.0000 0.0000 23978.9510 -37629.1335 304.7276 -61608.0845 -37457.7750 308.6134 -166.8263 -189.4669 350669.8029 21.5646 21.5982 PRESSURE: 47451500 -311.741 -261.949 450.202 -261.949 -404.901 134.824 450.202 134.824 -56.2201 GPRESSURE: 47451500 -301.188 -332.079 555.962 -286.627 -435.914 74.8582 313.497 171.296 18.6081 PRESSAVG: 47451500 -28.1447 66.6445 13.1064 66.6445 28.0417 34.7561 13.1064 34.7561 -27.4701 GPRESSAVG: 47451500 -27.8951 65.7972 13.1641 66.2735 27.8903 34.4784 14.2309 32.9295 -28.5369 TIMING: 47451500 CPU: 81259.8, 0.00928713/step Wall: 81259.8, 0.00928713/step, 6.57452 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47451500 1893.3432 10455.9298 6883.6917 80.3757 -81310.2601 520.8112 0.0000 0.0000 24115.1476 -37360.9609 306.4584 -61476.1085 -37187.1085 308.2284 -257.6208 -239.4979 350426.1771 -9.1910 -9.5139 PRESSURE: 47452000 400.155 -63.2356 -173.871 -63.2356 493.993 -52.4371 -173.871 -52.4371 -126.089 GPRESSURE: 47452000 485.416 0.325848 -149.82 -56.2317 508.846 3.40454 -44.7399 21.1381 -172.63 PRESSAVG: 47452000 5.13891 -29.9695 90.1785 -29.9695 -9.45323 7.81063 90.1785 7.81063 11.2731 GPRESSAVG: 47452000 4.78565 -31.1087 88.4695 -30.2893 -8.66446 8.53541 88.7501 7.33273 12.157 TIMING: 47452000 CPU: 81264.5, 0.0093084/step Wall: 81264.5, 0.0093084/step, 6.58828 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47452000 1953.4956 10381.0842 6890.9298 98.2424 -81518.1094 675.2647 0.0000 0.0000 24362.9226 -37156.1701 309.6072 -61519.0927 -36976.9510 309.0167 256.0199 273.8774 350280.1247 2.3196 2.7594 LDB: ============= START OF LOAD BALANCING ============== 81267.9 LDB: ============== END OF LOAD BALANCING =============== 81267.9 LDB: =============== DONE WITH MIGRATION ================ 81267.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81268.2 LDB: Largest compute 3083 load 0.044069 is 13.4% of average load 0.329476 LDB: Average compute 0.011238 is 3.4% of average load 0.329476 LDB: TIME 81268.2 LOAD: AVG 0.329476 MAX 0.352138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81268.2 LOAD: AVG 0.329476 MAX 0.352138 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81268.2 LOAD: AVG 0.329476 MAX 0.347216 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81268.2 LDB: =============== DONE WITH MIGRATION ================ 81268.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47452500 -407.986 -104.396 358.863 -104.396 123.273 -43.5707 358.863 -43.5707 -606.093 GPRESSURE: 47452500 -324.613 -128.002 232.497 -176.943 38.4778 -50.9047 335.494 0.259337 -587.902 PRESSAVG: 47452500 91.6278 11.85 37.3856 11.85 -27.0266 31.0233 37.3856 31.0233 -6.97242 GPRESSAVG: 47452500 92.6532 13.2819 37.7545 12.7877 -28.4397 31.9777 35.049 29.8293 -7.78791 TIMING: 47452500 CPU: 81269.1, 0.00930864/step Wall: 81269.1, 0.00930864/step, 6.58715 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47452500 1948.3982 10297.0107 6889.4908 91.2657 -81600.7536 664.7878 0.0000 0.0000 24473.9019 -37235.8986 311.0175 -61709.8005 -37048.4409 309.6863 -296.9357 -291.3458 350341.5532 19.2096 18.8085 PRESSURE: 47453000 -387.587 -79.0982 -172.958 -79.0982 98.5193 117.203 -172.958 117.203 615.684 GPRESSURE: 47453000 -297.873 -202.299 -182.03 -78.5381 42.5405 160.339 -126.593 168.547 610.19 PRESSAVG: 47453000 8.85896 56.6484 57.1459 56.6484 -33.0277 -3.6146 57.1459 -3.6146 32.2488 GPRESSAVG: 47453000 6.95634 56.6811 56.5632 56.8146 -32.8973 -4.6646 57.9547 -0.143404 29.9979 TIMING: 47453000 CPU: 81273.8, 0.00928835/step Wall: 81273.8, 0.00928835/step, 6.57151 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47453000 1923.4254 10538.7364 6931.3486 85.1778 -81461.4818 655.1458 0.0000 0.0000 24563.6237 -36764.0241 312.1577 -61327.6479 -36584.9430 310.3779 108.8721 118.2858 350193.3420 2.6933 1.3523 PRESSURE: 47453500 -156.051 -19.2192 234.931 -19.2192 -754.636 -194.849 234.931 -194.849 -203.556 GPRESSURE: 47453500 -184.885 -216.052 172.831 5.53832 -516.883 -40.8916 344.438 -133.925 -345.143 PRESSAVG: 47453500 -25.0129 -20.889 -11.2455 -20.889 -70.2113 -32.3412 -11.2455 -32.3412 -9.16274 GPRESSAVG: 47453500 -24.3526 -19.6641 -12.9946 -19.5595 -72.3793 -31.6217 -11.9309 -33.2198 -9.36962 TIMING: 47453500 CPU: 81278.4, 0.00921866/step Wall: 81278.4, 0.00921866/step, 6.52092 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47453500 1929.8085 10485.2618 6907.4947 95.1622 -81648.2879 613.8477 0.0000 0.0000 24496.4533 -37120.2596 311.3041 -61616.7128 -36942.6551 310.6767 -371.4142 -348.9704 350698.7398 -34.7956 -35.3672 LDB: ============= START OF LOAD BALANCING ============== 81282.7 LDB: ============== END OF LOAD BALANCING =============== 81282.7 LDB: =============== DONE WITH MIGRATION ================ 81282.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81283 LDB: Largest compute 3084 load 0.044428 is 13.5% of average load 0.329527 LDB: Average compute 0.011226 is 3.4% of average load 0.329527 LDB: TIME 81283.1 LOAD: AVG 0.329527 MAX 0.348219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81283.1 LOAD: AVG 0.329527 MAX 0.348219 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81283.1 LOAD: AVG 0.329527 MAX 0.346461 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81283.1 LDB: =============== DONE WITH MIGRATION ================ 81283.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47454000 267.415 -353.918 361.751 -353.918 121.716 214.127 361.751 214.127 414.027 GPRESSURE: 47454000 258.28 -216.544 339.708 -365.867 138.414 164.292 347.686 338.559 478.44 PRESSAVG: 47454000 29.2211 -6.24131 0.85033 -6.24131 -69.7455 12.1354 0.85033 12.1354 18.8794 GPRESSAVG: 47454000 28.3328 -8.16651 1.14273 -5.60933 -68.7764 11.8216 0.826526 13.1941 18.5033 TIMING: 47454000 CPU: 81283, 0.00925905/step Wall: 81283, 0.00925905/step, 6.54821 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47454000 1968.9697 10452.0735 6924.7338 80.0481 -81640.5698 893.9220 0.0000 0.0000 24259.9672 -37060.8554 308.2988 -61320.8226 -36879.0455 309.9814 267.7195 291.7113 350357.0604 -7.2150 -7.3134 PRESSURE: 47454500 72.3866 231.1 103.801 231.1 -453.049 -258.654 103.801 -258.654 -241.6 GPRESSURE: 47454500 -38.1529 282.442 96.9876 214.871 -335.913 -220.857 85.3698 -17.7287 -204.228 PRESSAVG: 47454500 68.0889 16.7086 -58.9186 16.7086 -75.646 58.1756 -58.9186 58.1756 30.2387 GPRESSAVG: 47454500 67.6225 19.2233 -59.5774 15.4555 -77.0293 58.5309 -58.7547 57.3369 30.2226 TIMING: 47454500 CPU: 81287.6, 0.00924133/step Wall: 81287.6, 0.00924133/step, 6.53439 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47454500 1915.5918 10373.0719 6866.9700 79.6398 -81222.9971 558.7696 0.0000 0.0000 24448.4147 -36980.5393 310.6936 -61428.9540 -36800.0612 309.9950 -207.4206 -192.7647 350308.1349 7.5605 6.9386 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 294.55 34.3247 192.303 34.3247 975.269 -108.234 192.303 -108.234 -13.014 GPRESSURE: 47455000 428.598 135.77 22.2844 152.933 705.765 -149.909 343.591 -93.1821 234.245 PRESSAVG: 47455000 -16.9209 39.6733 -25.2661 39.6733 -25.4431 -30.0129 -25.2661 -30.0129 -8.10208 GPRESSAVG: 47455000 -16.7524 40.951 -26.7197 39.6181 -26.932 -29.5916 -24.4022 -32.4496 -6.09018 TIMING: 47455000 CPU: 81292.2, 0.00923487/step Wall: 81292.2, 0.00923487/step, 6.52854 hours remaining, 3932.718750 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: 47455000 1871.6388 10598.5122 6977.9733 88.9677 -81439.0189 889.7019 0.0000 0.0000 24234.8111 -36777.4139 307.9791 -61012.2250 -36599.6860 310.1578 418.9352 456.2025 350932.1797 -16.8220 -16.5915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47455000 LDB: ============= START OF LOAD BALANCING ============== 81297.5 LDB: ============== END OF LOAD BALANCING =============== 81297.5 LDB: =============== DONE WITH MIGRATION ================ 81297.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81297.9 LDB: Largest compute 3083 load 0.043233 is 13.2% of average load 0.327889 LDB: Average compute 0.011195 is 3.4% of average load 0.327889 LDB: TIME 81297.9 LOAD: AVG 0.327889 MAX 0.353588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81297.9 LOAD: AVG 0.327889 MAX 0.353588 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81297.9 LOAD: AVG 0.327889 MAX 0.345435 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81297.9 LDB: =============== DONE WITH MIGRATION ================ 81297.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47455500 349.091 -83.243 -237.39 -83.243 294.745 168.338 -237.39 168.338 7.31648 GPRESSURE: 47455500 391.338 -121.45 -102.317 -30.3794 278.971 49.4989 -125.985 120.636 -5.29472 PRESSAVG: 47455500 57.4942 43.4105 -16.6015 43.4105 -36.9187 9.63287 -16.6015 9.63287 -8.7379 GPRESSAVG: 47455500 56.1608 43.4581 -17.0523 44.8832 -36.1765 11.3131 -14.5491 9.33798 -7.24778 TIMING: 47455500 CPU: 81296.9, 0.00930799/step Wall: 81296.9, 0.00930799/step, 6.57894 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47455500 1945.6670 10490.5928 6919.5253 101.4959 -81498.7439 829.5187 0.0000 0.0000 24282.9493 -36928.9951 308.5909 -61211.9444 -36751.8430 311.0176 217.0507 221.6713 351361.4406 3.9459 4.2455 PRESSURE: 47456000 -281.554 127.144 -185.431 127.144 -191.815 338.372 -185.431 338.372 -110.619 GPRESSURE: 47456000 -407.684 189.128 -108.166 186.731 -156.321 288.393 -90.3998 195.547 60.7 PRESSAVG: 47456000 4.61987 26.1686 26.4293 26.1686 -7.14004 8.45788 26.4293 8.45788 -0.25106 GPRESSAVG: 47456000 5.71476 25.0304 26.2102 23.2395 -8.60075 6.84826 26.2444 8.54866 -0.342017 TIMING: 47456000 CPU: 81301.5, 0.00924737/step Wall: 81301.5, 0.00924737/step, 6.53481 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47456000 1916.5739 10472.4330 6859.7730 82.3334 -81337.3757 620.7471 0.0000 0.0000 24696.5513 -36688.9641 313.8470 -61385.5154 -36502.3433 310.9055 -194.6627 -167.7683 350356.6600 -0.9237 -1.0760 PRESSURE: 47456500 80.0631 220.898 187.521 220.898 -412.307 33.9974 187.521 33.9974 -343.542 GPRESSURE: 47456500 45.3965 160.577 114.113 172.028 -310.979 -113.164 105.352 -64.5003 -388.501 PRESSAVG: 47456500 65.5698 53.8013 2.17565 53.8013 -3.43619 -14.3414 2.17565 -14.3414 12.8283 GPRESSAVG: 47456500 65.4328 52.176 2.27956 55.2303 -2.68654 -12.7167 1.91795 -14.2743 12.9291 TIMING: 47456500 CPU: 81306.2, 0.0092924/step Wall: 81306.2, 0.0092924/step, 6.56534 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47456500 1903.8979 10447.0175 6852.2761 94.4637 -81224.4035 622.8393 0.0000 0.0000 24539.1035 -36764.8054 311.8461 -61303.9089 -36580.6915 311.5976 -225.2619 -218.0280 350426.1702 24.9873 25.2251 LDB: ============= START OF LOAD BALANCING ============== 81312.4 LDB: ============== END OF LOAD BALANCING =============== 81312.4 LDB: =============== DONE WITH MIGRATION ================ 81312.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81312.7 LDB: Largest compute 3084 load 0.044369 is 13.5% of average load 0.329473 LDB: Average compute 0.011210 is 3.4% of average load 0.329473 LDB: TIME 81312.7 LOAD: AVG 0.329473 MAX 0.36116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81312.7 LOAD: AVG 0.329473 MAX 0.36116 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81312.7 LOAD: AVG 0.329473 MAX 0.346787 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81312.7 LDB: =============== DONE WITH MIGRATION ================ 81312.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47457000 -201.471 -62.4246 -90.6616 -62.4246 -386.252 342.138 -90.6616 342.138 185.236 GPRESSURE: 47457000 -294.31 -70.5734 -188.233 49.2388 -299.934 184.677 -79.0825 91.1402 259.118 PRESSAVG: 47457000 -0.283958 58.8294 32.4877 58.8294 -20.7923 -5.82926 32.4877 -5.82926 6.19214 GPRESSAVG: 47457000 1.00344 61.1748 32.7003 57.3746 -21.7266 -4.70515 29.8679 -4.67689 6.66164 TIMING: 47457000 CPU: 81310.8, 0.00934071/step Wall: 81310.8, 0.00934071/step, 6.59818 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47457000 1949.9528 10479.0008 6893.7132 90.7331 -81405.9905 623.8912 0.0000 0.0000 24475.7775 -36892.9219 311.0414 -61368.6994 -36715.9938 310.8051 -134.1623 -111.7087 350839.4885 -4.9614 -4.6872 PRESSURE: 47457500 76.048 334.085 121.555 334.085 -199.374 206.488 121.555 206.488 -18.6965 GPRESSURE: 47457500 49.2354 136.43 110.321 365.081 -104.013 -42.7686 126.546 140.28 -66.4045 PRESSAVG: 47457500 14.3699 25.0175 5.06041 25.0175 -3.06064 27.2955 5.06041 27.2955 0.699966 GPRESSAVG: 47457500 13.4266 25.1531 4.80259 25.954 -4.38784 27.7671 5.41168 24.2031 1.25604 TIMING: 47457500 CPU: 81315.4, 0.00923045/step Wall: 81315.4, 0.00923045/step, 6.519 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47457500 1882.0747 10389.7212 6882.5386 88.2888 -81603.9769 756.3488 0.0000 0.0000 24594.5326 -37010.4721 312.5505 -61605.0048 -36835.4079 309.8693 -47.3409 -40.3941 351423.9282 4.0031 3.4316 PRESSURE: 47458000 -173.529 92.5459 368.445 92.5459 39.0147 -85.6646 368.445 -85.6646 24.236 GPRESSURE: 47458000 -46.6518 156.582 280.297 32.7386 7.10452 58.2377 293.284 73.7284 -54.6879 PRESSAVG: 47458000 -65.1193 20.2848 63.8814 20.2848 -17.6939 -43.4877 63.8814 -43.4877 -7.74311 GPRESSAVG: 47458000 -64.6574 20.9634 65.735 19.0841 -18.2279 -43.4495 63.352 -41.9827 -8.02782 TIMING: 47458000 CPU: 81320.1, 0.00923274/step Wall: 81320.1, 0.00923274/step, 6.51934 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47458000 1892.2993 10419.5572 6875.4191 84.5004 -81752.3139 793.0040 0.0000 0.0000 24508.1138 -37179.4201 311.4523 -61687.5339 -36997.4535 310.8067 -36.7595 -31.4117 350893.3079 -30.1855 -30.3044 PRESSURE: 47458500 73.4022 -238.721 54.3956 -238.721 492.349 -137.284 54.3956 -137.284 -41.0333 GPRESSURE: 47458500 125.483 -308.102 -21.0924 -320.037 564.313 87.5092 91.4302 -150.056 -134.474 PRESSAVG: 47458500 -6.18063 -10.02 65.7212 -10.02 43.702 -18.3332 65.7212 -18.3332 5.49093 GPRESSAVG: 47458500 -6.61572 -10.063 63.9096 -7.69016 44.2302 -18.1766 66.7727 -19.8517 5.99289 TIMING: 47458500 CPU: 81324.7, 0.00927016/step Wall: 81324.7, 0.00927016/step, 6.54447 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47458500 1932.9775 10622.5884 6878.1142 97.9118 -81686.0956 868.4146 0.0000 0.0000 24315.7457 -36970.3434 309.0077 -61286.0891 -36794.6308 309.8394 174.9058 185.1073 349544.1276 14.3374 14.5358 LDB: ============= START OF LOAD BALANCING ============== 81327.2 LDB: ============== END OF LOAD BALANCING =============== 81327.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81327.2 LDB: ============= START OF LOAD BALANCING ============== 81327.5 LDB: Largest compute 3084 load 0.045846 is 13.9% of average load 0.329864 LDB: Average compute 0.011213 is 3.4% of average load 0.329864 LDB: TIME 81327.5 LOAD: AVG 0.329864 MAX 0.356823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81327.5 LOAD: AVG 0.329864 MAX 0.356823 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81327.5 LOAD: AVG 0.329864 MAX 0.347761 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81327.5 LDB: =============== DONE WITH MIGRATION ================ 81327.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47459000 -151.411 3.74696 -106.593 3.74696 343.375 255.731 -106.593 255.731 -76.1649 GPRESSURE: 47459000 -185.473 37.4422 -73.6076 37.776 231.437 248.358 -116.511 143.344 169.075 PRESSAVG: 47459000 39.0815 -14.2252 -38.1873 -14.2252 17.302 21.8826 -38.1873 21.8826 10.5055 GPRESSAVG: 47459000 36.5024 -16.4059 -39.7856 -15.6614 17.1511 21.5841 -35.646 21.5914 10.4022 TIMING: 47459000 CPU: 81329.3, 0.00929221/step Wall: 81329.3, 0.00929222/step, 6.55876 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47459000 1906.7925 10345.0636 6931.4399 99.0238 -81487.2300 809.3532 0.0000 0.0000 24419.1956 -36976.3615 310.3223 -61395.5570 -36793.9564 310.3898 38.5998 71.6798 351336.7087 22.2963 21.3519 PRESSURE: 47459500 -593.461 -89.4934 312.739 -89.4934 -329.004 260.002 312.739 260.002 -51.1948 GPRESSURE: 47459500 -330.269 -251.433 233.789 93.5873 -521.472 222.492 325.206 316.305 -94.3226 PRESSAVG: 47459500 -17.7144 9.78597 22.8773 9.78597 52.2568 -25.2753 22.8773 -25.2753 15.3684 GPRESSAVG: 47459500 -15.6589 9.38949 21.6396 8.21091 49.9397 -24.6098 24.4727 -25.705 15.4032 TIMING: 47459500 CPU: 81333.9, 0.00918425/step Wall: 81333.9, 0.00918425/step, 6.48127 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47459500 1948.5314 10475.5200 6904.4371 94.0467 -81287.0660 561.1938 0.0000 0.0000 24312.9931 -36990.3440 308.9727 -61303.3371 -36822.6527 310.0156 -324.5533 -315.3547 351189.4226 16.6369 16.5614 PRESSURE: 47460000 -277.724 349.909 116.761 349.909 549.653 -154.816 116.761 -154.816 -440.786 GPRESSURE: 47460000 -240.407 298.839 49.5057 413.239 545.508 -92.0876 81.8004 -380.459 -415.596 PRESSAVG: 47460000 74.8257 45.9077 10.445 45.9077 -11.6222 64.5948 10.445 64.5948 -7.71535 GPRESSAVG: 47460000 73.2508 46.1029 9.11238 45.6181 -11.777 64.4001 11.1328 64.3018 -7.67574 TIMING: 47460000 CPU: 81338.6, 0.00926511/step Wall: 81338.6, 0.00926511/step, 6.53705 hours remaining, 3932.718750 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: 47460000 1879.1171 10478.0440 6833.7051 80.8170 -81426.1800 528.8172 0.0000 0.0000 24209.8407 -37415.8390 307.6618 -61625.6797 -37237.7723 309.4035 -56.2857 -36.8316 350944.5994 18.4960 17.9327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47460000 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 LDB: ============= START OF LOAD BALANCING ============== 81342 LDB: ============== END OF LOAD BALANCING =============== 81342 LDB: =============== DONE WITH MIGRATION ================ 81342 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81342.3 LDB: Largest compute 3084 load 0.044442 is 13.5% of average load 0.329236 LDB: Average compute 0.011219 is 3.4% of average load 0.329236 LDB: TIME 81342.3 LOAD: AVG 0.329236 MAX 0.362774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81342.3 LOAD: AVG 0.329236 MAX 0.362774 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81342.4 LOAD: AVG 0.329236 MAX 0.346671 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81342.4 LDB: =============== DONE WITH MIGRATION ================ 81342.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47460500 424.265 36.4501 -142.239 36.4501 76.0738 72.3396 -142.239 72.3396 -27.4383 GPRESSURE: 47460500 399.972 9.48359 15.7614 170.273 30.7091 -203.803 -20.1823 84.4388 62.4681 PRESSAVG: 47460500 -1.29834 -43.169 -8.44499 -43.169 -21.1109 72.3664 -8.44499 72.3664 -14.0544 GPRESSAVG: 47460500 -0.367542 -43.1892 -7.37263 -44.1161 -22.4277 71.2236 -8.24959 73.4549 -13.9586 TIMING: 47460500 CPU: 81343.2, 0.00929276/step Wall: 81343.2, 0.00929276/step, 6.55527 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47460500 1923.1345 10536.0088 6861.9575 100.0802 -81330.3421 542.3170 0.0000 0.0000 24232.9800 -37133.8642 307.9559 -61366.8442 -36956.4119 309.2476 157.6336 164.3832 350646.4342 -12.1546 -12.2513 PRESSURE: 47461000 255.726 -213.709 230.105 -213.709 -518.82 -112.196 230.105 -112.196 -65.9259 GPRESSURE: 47461000 279.771 -183.482 76.4494 -251.377 -505.228 37.5078 -20.6192 -126.7 -74.7369 PRESSAVG: 47461000 74.7407 -5.19365 80.6216 -5.19365 -103.177 17.1836 80.6216 17.1836 -6.80324 GPRESSAVG: 47461000 74.273 -5.16828 80.4376 -5.10741 -102.866 18.7395 79.9132 17.5739 -5.72056 TIMING: 47461000 CPU: 81347.9, 0.00926908/step Wall: 81347.9, 0.00926908/step, 6.53727 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47461000 1930.0898 10465.5821 6810.0633 88.6660 -81402.0173 607.1181 0.0000 0.0000 24418.4215 -37082.0766 310.3125 -61500.4981 -36903.2386 310.1206 -109.6730 -100.0644 350748.9874 -11.7466 -11.4378 PRESSURE: 47461500 -322.022 579.612 69.5211 579.612 -222.633 289.625 69.5211 289.625 152.506 GPRESSURE: 47461500 -386.476 468.234 23.7512 466.893 -204.849 186.155 -220.593 239.22 192.691 PRESSAVG: 47461500 5.06937 27.8086 26.768 27.8086 -16.727 13.2252 26.768 13.2252 1.95398 GPRESSAVG: 47461500 4.15809 27.688 26.9465 28.9427 -16.8918 12.5859 26.938 14.5683 0.904227 TIMING: 47461500 CPU: 81352.5, 0.00919988/step Wall: 81352.5, 0.00919988/step, 6.4872 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47461500 1962.3995 10528.3457 6894.5676 96.2305 -81681.1215 772.7837 0.0000 0.0000 24402.7611 -37024.0335 310.1135 -61426.7946 -36853.1576 311.0016 -130.7163 -132.8779 352204.4431 -3.2345 -3.9432 LDB: ============= START OF LOAD BALANCING ============== 81356.8 LDB: ============== END OF LOAD BALANCING =============== 81356.8 LDB: =============== DONE WITH MIGRATION ================ 81356.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81357.1 LDB: Largest compute 3083 load 0.044623 is 13.6% of average load 0.329043 LDB: Average compute 0.011192 is 3.4% of average load 0.329043 LDB: TIME 81357.1 LOAD: AVG 0.329043 MAX 0.35511 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81357.1 LOAD: AVG 0.329043 MAX 0.35511 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81357.1 LOAD: AVG 0.329043 MAX 0.346761 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81357.1 LDB: =============== DONE WITH MIGRATION ================ 81357.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47462000 -556.359 89.9302 -372.157 89.9302 -515.99 510.098 -372.157 510.098 230.959 GPRESSURE: 47462000 -370.158 101.853 -210.109 144.596 -567.797 487.289 -179.615 471.763 177.731 PRESSAVG: 47462000 -15.1366 14.4277 24.7892 14.4277 -9.83554 50.8256 24.7892 50.8256 -7.00543 GPRESSAVG: 47462000 -16.8038 13.4246 24.6259 16.2146 -11.0324 49.1168 26.3279 50.6371 -5.35039 TIMING: 47462000 CPU: 81357.1, 0.00926469/step Wall: 81357.1, 0.00926469/step, 6.53161 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47462000 1951.6054 10468.2543 6837.8801 92.1092 -81318.5055 592.6963 0.0000 0.0000 24343.5597 -37032.4005 309.3611 -61375.9602 -36855.3108 310.5868 -280.4632 -253.4082 351129.4718 -10.6592 -11.0622 PRESSURE: 47462500 -70.863 38.1057 -321.04 38.1057 303.978 227.687 -321.04 227.687 340.603 GPRESSURE: 47462500 -89.0978 224.672 -410.686 48.3163 216.73 304.64 -359.236 61.2989 494.243 PRESSAVG: 47462500 -39.4805 40.8073 -19.873 40.8073 7.16587 87.919 -19.873 87.919 0.884412 GPRESSAVG: 47462500 -39.866 41.545 -18.2261 40.2629 8.55828 85.9914 -20.6571 87.9332 1.59874 TIMING: 47462500 CPU: 81361.7, 0.00925531/step Wall: 81361.7, 0.00925531/step, 6.52371 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47462500 1871.5623 10406.5035 6853.8658 99.1129 -81404.0098 799.2274 0.0000 0.0000 24335.8314 -37037.9066 309.2629 -61373.7380 -36863.3671 310.0298 191.2395 207.2917 350618.7045 -10.4767 -9.9030 PRESSURE: 47463000 313.398 -8.55877 -30.6931 -8.55877 253.222 607.736 -30.6931 607.736 198.256 GPRESSURE: 47463000 452.121 6.5182 -39.5588 -28.3393 239.207 518.416 23.5632 536.503 150.401 PRESSAVG: 47463000 -22.1037 36.2411 36.595 36.2411 81.5533 79.211 36.595 79.211 -0.198051 GPRESSAVG: 47463000 -22.36 35.6349 35.5921 34.2278 81.3543 80.0856 38.2961 80.7309 -1.57442 TIMING: 47463000 CPU: 81366.3, 0.00926708/step Wall: 81366.3, 0.00926708/step, 6.53071 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47463000 1889.1520 10404.3232 6911.7242 83.7098 -81109.3635 585.4878 0.0000 0.0000 24405.8152 -36829.1513 310.1523 -61234.9665 -36648.4937 310.6528 254.9584 280.5766 350850.0729 19.7505 19.1400 LDB: ============= START OF LOAD BALANCING ============== 81371.6 LDB: ============== END OF LOAD BALANCING =============== 81371.6 LDB: =============== DONE WITH MIGRATION ================ 81371.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81371.9 LDB: Largest compute 1084 load 0.041366 is 12.6% of average load 0.327771 LDB: Average compute 0.011185 is 3.4% of average load 0.327771 LDB: TIME 81371.9 LOAD: AVG 0.327771 MAX 0.355792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81372 LOAD: AVG 0.327771 MAX 0.355792 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81372 LOAD: AVG 0.327771 MAX 0.344118 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81372 LDB: =============== DONE WITH MIGRATION ================ 81372 Info: useSync: 1 useProxySync: 0 PRESSURE: 47463500 223.475 220.688 20.9888 220.688 695.453 -34.8004 20.9888 -34.8004 56.6937 GPRESSURE: 47463500 355.401 195.387 100.169 98.7737 646.091 -111.092 -182.527 -45.7172 37.9172 PRESSAVG: 47463500 -27.2391 47.9027 -11.9345 47.9027 -13.4831 57.3038 -11.9345 57.3038 -1.19492 GPRESSAVG: 47463500 -26.382 46.5561 -11.6746 49.2935 -12.9454 59.8137 -12.633 54.6883 0.900197 TIMING: 47463500 CPU: 81371, 0.00924232/step Wall: 81371, 0.00924232/step, 6.51198 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47463500 1881.4880 10425.5866 6856.2400 90.2379 -81600.1289 737.6669 0.0000 0.0000 24397.7033 -37211.2062 310.0492 -61608.9095 -37036.1099 310.4877 325.2072 346.4696 350647.7773 -13.9724 -12.8091 PRESSURE: 47464000 -865.363 -101.063 -188.957 -101.063 -436.686 -258.353 -188.957 -258.353 119.895 GPRESSURE: 47464000 -822.793 -75.9352 -130.452 -52.7505 -425.542 -338.756 -71.9621 -120.406 98.5951 PRESSAVG: 47464000 -3.46455 29.573 6.18027 29.573 32.6838 8.71529 6.18027 8.71529 18.4298 GPRESSAVG: 47464000 -4.70621 30.0886 7.23987 29.53 33.256 5.91809 3.77164 8.10392 19.5926 TIMING: 47464000 CPU: 81375.6, 0.00927654/step Wall: 81375.6, 0.00927654/step, 6.53481 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47464000 1903.9460 10581.9337 6815.5341 90.6061 -81486.7026 483.5505 0.0000 0.0000 24606.4589 -37004.6734 312.7021 -61611.1323 -36831.7124 310.1305 -394.0513 -383.2467 349661.9874 15.8830 16.0475 PRESSURE: 47464500 28.6842 259.667 15.3434 259.667 -167.205 397.691 15.3434 397.691 166.141 GPRESSURE: 47464500 16.427 176.639 94.8143 147.362 -108.449 374.355 -67.7033 340.432 162.999 PRESSAVG: 47464500 -10.4342 73.0227 18.7287 73.0227 -11.6588 51.3528 18.7287 51.3528 9.59194 GPRESSAVG: 47464500 -9.16864 72.9319 19.2609 73.5277 -10.1591 52.7078 19.0893 50.939 6.54783 TIMING: 47464500 CPU: 81380.2, 0.0092637/step Wall: 81380.2, 0.0092637/step, 6.52448 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47464500 1909.0736 10367.2928 6839.1736 99.9396 -81451.8118 510.0062 0.0000 0.0000 24319.3999 -37406.9261 309.0541 -61726.3260 -37228.9351 310.2573 9.2069 23.6589 349485.1209 -4.1670 -4.2600 LDB: ============= START OF LOAD BALANCING ============== 81386.4 LDB: ============== END OF LOAD BALANCING =============== 81386.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81386.4 LDB: ============= START OF LOAD BALANCING ============== 81386.8 LDB: Largest compute 3083 load 0.045166 is 13.8% of average load 0.328135 LDB: Average compute 0.011200 is 3.4% of average load 0.328135 LDB: TIME 81386.8 LOAD: AVG 0.328135 MAX 0.356322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81386.8 LOAD: AVG 0.328135 MAX 0.356322 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81386.8 LOAD: AVG 0.328135 MAX 0.34585 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81386.8 LDB: =============== DONE WITH MIGRATION ================ 81386.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47465000 WRITING COORDINATES TO RESTART FILE AT STEP 47465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47465000 144.014 436.887 115.665 436.887 634.823 148.635 115.665 148.635 185.462 GPRESSURE: 47465000 182.412 313.677 237.21 291.968 689.188 115.957 86.5305 187.389 114.37 PRESSAVG: 47465000 -3.30411 -9.73446 39.3418 -9.73446 22.3178 -4.35151 39.3418 -4.35151 -22.6678 GPRESSAVG: 47465000 -6.02753 -10.1254 37.6771 -9.57827 23.785 -5.27025 40.2685 -3.38257 -20.4153 TIMING: 47465000 CPU: 81384.9, 0.00935585/step Wall: 81384.9, 0.00935585/step, 6.58808 hours remaining, 3932.718750 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: 47465000 1931.2805 10494.0323 6861.0357 91.7642 -81732.0894 748.4399 0.0000 0.0000 24173.7306 -37431.8061 307.2029 -61605.5368 -37258.3795 309.1825 321.4331 328.6566 350979.3868 -1.2180 -0.8859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47465000 PRESSURE: 47465500 341.955 -119.645 -325.27 -119.645 772.437 390.636 -325.27 390.636 404.231 GPRESSURE: 47465500 494.897 90.7276 -266.559 163.096 689.894 251.536 -494.906 367.263 379.803 PRESSAVG: 47465500 -6.02904 43.8147 -56.1501 43.8147 34.521 -20.339 -56.1501 -20.339 28.7688 GPRESSAVG: 47465500 -5.66438 45.7913 -56.5544 43.5705 34.1774 -20.6262 -56.9143 -19.5672 29.8054 TIMING: 47465500 CPU: 81389.6, 0.00927785/step Wall: 81389.6, 0.00927785/step, 6.53186 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47465500 1878.4309 10448.4094 6873.0231 89.3398 -81849.8764 871.6037 0.0000 0.0000 24361.4325 -37327.6370 309.5883 -61689.0695 -37153.0434 309.3104 506.2077 521.5311 348119.7648 19.0869 19.4395 PRESSURE: 47466000 165.087 -80.3048 175.377 -80.3048 326.586 -117.442 175.377 -117.442 -22.3066 GPRESSURE: 47466000 117.498 -16.0229 161.543 -19.0224 340.523 -45.1349 317.018 -126.679 44.6717 PRESSAVG: 47466000 -20.3763 30.6169 -14.52 30.6169 49.1074 30.9798 -14.52 30.9798 -12.5505 GPRESSAVG: 47466000 -21.7618 28.9632 -14.2108 32.6066 50.5391 31.2268 -13.1795 30.9493 -13.261 TIMING: 47466000 CPU: 81394.2, 0.00926081/step Wall: 81394.2, 0.00926081/step, 6.51858 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47466000 1906.7107 10399.6294 6861.8346 75.6464 -81340.0248 551.7193 0.0000 0.0000 24344.6196 -37199.8648 309.3746 -61544.4844 -37025.9831 310.1371 156.4555 167.5644 349655.4392 5.3935 5.1721 PRESSURE: 47466500 62.9685 277.381 -12.8455 277.381 773.246 95.0945 -12.8455 95.0945 309.715 GPRESSURE: 47466500 261.423 291.215 -52.5169 255.976 667.401 33.6011 -13.0046 336.745 269.017 PRESSAVG: 47466500 -63.9472 17.6315 -3.54192 17.6315 72.1109 31.2035 -3.54192 31.2035 -24.7301 GPRESSAVG: 47466500 -63.0864 19.056 -2.28258 17.2837 72.1881 32.3136 -4.69093 31.1003 -24.6419 TIMING: 47466500 CPU: 81398.8, 0.00932964/step Wall: 81398.8, 0.00932964/step, 6.56574 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47466500 1879.2576 10421.6647 6842.6196 99.6678 -81432.7565 667.2691 0.0000 0.0000 24448.6132 -37073.6645 310.6962 -61522.2777 -36899.9316 310.5709 381.9764 399.2806 349068.7435 -5.5221 -5.1801 LDB: ============= START OF LOAD BALANCING ============== 81401.3 LDB: ============== END OF LOAD BALANCING =============== 81401.3 LDB: =============== DONE WITH MIGRATION ================ 81401.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81401.7 LDB: Largest compute 3084 load 0.045915 is 13.9% of average load 0.330003 LDB: Average compute 0.011263 is 3.4% of average load 0.330003 LDB: TIME 81401.7 LOAD: AVG 0.330003 MAX 0.357252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81401.7 LOAD: AVG 0.330003 MAX 0.357252 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81401.7 LOAD: AVG 0.330003 MAX 0.347876 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81401.7 LDB: =============== DONE WITH MIGRATION ================ 81401.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47467000 20.4148 337.878 67.4575 337.878 253.147 -330.434 67.4575 -330.434 238.262 GPRESSURE: 47467000 -86.8007 187.509 134.273 413.034 334.453 -274.559 34.8664 -427.43 271.941 PRESSAVG: 47467000 41.8127 31.8036 -21.1204 31.8036 -11.231 30.6014 -21.1204 30.6014 5.00463 GPRESSAVG: 47467000 42.0142 32.7682 -21.4736 32.4259 -12.4993 30.9857 -21.7679 28.9932 4.41367 TIMING: 47467000 CPU: 81403.5, 0.00933037/step Wall: 81403.5, 0.00933037/step, 6.56495 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47467000 1932.3578 10566.6910 6831.5310 79.0723 -81478.1598 571.4874 0.0000 0.0000 24433.2165 -37063.8036 310.5005 -61497.0201 -36876.5964 310.9331 170.6080 173.1979 349125.8736 11.8621 11.3095 PRESSURE: 47467500 116.781 272.655 532.661 272.655 -88.8339 -93.4837 532.661 -93.4837 -16.6667 GPRESSURE: 47467500 168.168 220.657 467.148 123.603 -16.5285 -1.92038 502.287 -462.789 -72.221 PRESSAVG: 47467500 -43.5261 -11.8508 61.8788 -11.8508 10.5043 -29.5013 61.8788 -29.5013 15.7478 GPRESSAVG: 47467500 -41.9868 -10.4063 62.1771 -10.3723 11.3341 -30.559 62.3807 -29.4113 16.8569 TIMING: 47467500 CPU: 81408.2, 0.00934418/step Wall: 81408.2, 0.00934418/step, 6.57337 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47467500 1888.6880 10458.6567 6835.4584 84.6510 -81430.1476 554.2269 0.0000 0.0000 24270.6737 -37337.7927 308.4349 -61608.4665 -37160.4400 309.9260 3.7600 26.4727 350227.3374 -5.7580 -4.5986 PRESSURE: 47468000 472.087 118.3 -123.223 118.3 243.227 -176.472 -123.223 -176.472 435.365 GPRESSURE: 47468000 585.533 232.227 -212.016 26.3306 61.1423 -108.942 -171.131 133.122 509.519 PRESSAVG: 47468000 12.7693 5.62148 -27.3885 5.62148 6.59775 -27.2032 -27.3885 -27.2032 12.1751 GPRESSAVG: 47468000 12.8703 6.37323 -26.7263 6.51204 7.16773 -26.0605 -27.5152 -27.8715 12.8759 TIMING: 47468000 CPU: 81412.8, 0.00932902/step Wall: 81412.8, 0.00932902/step, 6.56141 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47468000 1902.1499 10509.0984 6782.6523 89.7704 -81649.4127 740.4147 0.0000 0.0000 24378.3589 -37246.9681 309.8034 -61625.3270 -37069.0033 310.1356 383.5598 385.3982 349504.4733 10.5141 10.9713 LDB: ============= START OF LOAD BALANCING ============== 81416.2 LDB: ============== END OF LOAD BALANCING =============== 81416.2 LDB: =============== DONE WITH MIGRATION ================ 81416.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81416.6 LDB: Largest compute 454 load 0.044826 is 13.6% of average load 0.329610 LDB: Average compute 0.011245 is 3.4% of average load 0.329610 LDB: TIME 81416.6 LOAD: AVG 0.32961 MAX 0.353691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81416.6 LOAD: AVG 0.32961 MAX 0.353691 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81416.6 LOAD: AVG 0.32961 MAX 0.347081 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81416.6 LDB: =============== DONE WITH MIGRATION ================ 81416.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47468500 -317.852 192.847 216.25 192.847 -444.699 141.261 216.25 141.261 -67.8683 GPRESSURE: 47468500 -279.133 226.116 147.23 216.935 -462.967 105.461 102.509 148.985 -28.9089 PRESSAVG: 47468500 15.3568 3.53057 37.1487 3.53057 -10.5512 44.3165 37.1487 44.3165 2.48205 GPRESSAVG: 47468500 15.7077 2.4818 38.1149 1.48421 -10.6347 43.7162 36.6229 45.6321 3.12718 TIMING: 47468500 CPU: 81417.5, 0.0093237/step Wall: 81417.5, 0.0093237/step, 6.55637 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47468500 1920.0038 10462.2753 6769.3336 94.8453 -81507.2408 541.2092 0.0000 0.0000 24479.7190 -37239.8547 311.0915 -61719.5737 -37060.7924 310.3802 -276.8064 -257.0031 350264.0068 2.4292 2.7334 PRESSURE: 47469000 -62.964 135.752 23.7292 135.752 -174.16 -361.789 23.7292 -361.789 164.811 GPRESSURE: 47469000 -10.3311 240.302 28.7839 56.7139 -190.195 -366.871 20.481 -363.919 170.09 PRESSAVG: 47469000 2.86086 45.1192 -42.9543 45.1192 0.225776 21.5853 -42.9543 21.5853 -17.2369 GPRESSAVG: 47469000 3.78092 45.8238 -43.6416 44.8221 -1.2191 21.9356 -43.1471 21.229 -17.1457 TIMING: 47469000 CPU: 81422.2, 0.00929631/step Wall: 81422.2, 0.00929631/step, 6.53582 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47469000 1905.3271 10549.3401 6880.6465 89.1245 -81539.1067 610.8548 0.0000 0.0000 24229.0654 -37274.7483 307.9061 -61503.8137 -37099.8545 310.2494 -24.1043 -10.1452 349367.3299 -4.7168 -4.8613 PRESSURE: 47469500 62.9334 -54.2938 375.811 -54.2938 283.408 363.41 375.811 363.41 10.4495 GPRESSURE: 47469500 114.876 -20.9315 269.406 9.46297 244.09 373.29 295.336 618.14 33.3912 PRESSAVG: 47469500 -7.78531 53.5882 -5.81079 53.5882 23.6141 -43.1252 -5.81079 -43.1252 -12.5924 GPRESSAVG: 47469500 -6.92812 54.6595 -5.0815 51.7493 23.8295 -44.6887 -6.81278 -42.392 -13.1797 TIMING: 47469500 CPU: 81426.8, 0.00929062/step Wall: 81426.8, 0.00929062/step, 6.53053 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47469500 1939.1407 10428.5138 6823.4573 91.2350 -81582.8302 699.8893 0.0000 0.0000 24399.6165 -37200.9775 310.0735 -61600.5941 -37021.3380 309.7673 118.9303 130.7859 350088.6732 1.0788 1.2406 LDB: ============= START OF LOAD BALANCING ============== 81431.1 LDB: ============== END OF LOAD BALANCING =============== 81431.1 LDB: =============== DONE WITH MIGRATION ================ 81431.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81431.5 LDB: Largest compute 1920 load 0.044316 is 13.4% of average load 0.330217 LDB: Average compute 0.011224 is 3.4% of average load 0.330217 LDB: TIME 81431.5 LOAD: AVG 0.330217 MAX 0.358076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81431.5 LOAD: AVG 0.330217 MAX 0.358076 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81431.5 LOAD: AVG 0.330217 MAX 0.348081 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81431.5 LDB: =============== DONE WITH MIGRATION ================ 81431.5 Info: useSync: 1 useProxySync: 0 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 -82.4164 -406.157 -8.54416 -406.157 171.054 31.0244 -8.54416 31.0244 558.7 GPRESSURE: 47470000 199.491 -429.72 8.86504 -203.068 197.028 -28.7764 -77.0896 -5.56391 338.704 PRESSAVG: 47470000 -25.1885 17.4948 -0.00151431 17.4948 7.55576 7.98809 -0.00151429 7.98809 12.1012 GPRESSAVG: 47470000 -24.2233 16.4276 -1.53207 18.4032 6.65475 8.58382 -0.416622 7.2499 10.033 TIMING: 47470000 CPU: 81431.5, 0.00944175/step Wall: 81431.5, 0.00944175/step, 6.63545 hours remaining, 3932.718750 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: 47470000 1847.2814 10439.2389 6902.7390 78.1168 -81807.6631 703.6368 0.0000 0.0000 24467.2023 -37369.4479 310.9324 -61836.6502 -37191.4536 310.5706 215.7791 245.0745 349338.1725 -1.8438 -2.5118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47470000 PRESSURE: 47470500 -260.771 -143.822 198.264 -143.822 -444.736 -48.7865 198.264 -48.7865 -535.173 GPRESSURE: 47470500 -333.211 -160.589 190.508 -225.11 -365.447 -101.161 0.0992979 -93.2241 -470.202 PRESSAVG: 47470500 -11.8539 -54.8946 24.0786 -54.8946 1.87361 -44.7182 24.0786 -44.7182 10.4525 GPRESSAVG: 47470500 -11.453 -55.3095 22.8654 -55.3499 -0.507437 -46.3257 23.9616 -45.1965 12.4616 TIMING: 47470500 CPU: 81436.2, 0.00930233/step Wall: 81436.2, 0.00930232/step, 6.53617 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47470500 1856.0945 10581.0704 6850.2753 87.9963 -81431.3979 458.3515 0.0000 0.0000 24243.6378 -37353.9724 308.0913 -61597.6101 -37172.8354 308.9553 -413.5600 -389.6202 351083.3457 0.1574 0.1670 PRESSURE: 47471000 70.464 -175.605 -198.693 -175.605 -186.925 375.503 -198.693 375.503 98.5626 GPRESSURE: 47471000 49.2941 -88.0239 -214.257 -105.601 -11.3276 378.551 -199.486 369.374 32.7111 PRESSAVG: 47471000 1.24546 2.89915 9.48597 2.89915 -31.9139 8.34953 9.48597 8.34953 -3.56115 GPRESSAVG: 47471000 1.86501 4.67636 9.30123 2.37559 -30.6523 9.56221 10.1124 6.40528 -2.40109 TIMING: 47471000 CPU: 81440.8, 0.00929359/step Wall: 81440.8, 0.00929359/step, 6.52875 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47471000 1886.5903 10551.9966 6861.8869 82.0974 -81596.8758 504.3696 0.0000 0.0000 24398.7482 -37311.1868 310.0625 -61709.9351 -37142.5986 309.2351 -5.9660 23.5592 349038.5584 -11.4099 -10.3961 LDB: ============= START OF LOAD BALANCING ============== 81446.1 LDB: ============== END OF LOAD BALANCING =============== 81446.1 LDB: =============== DONE WITH MIGRATION ================ 81446.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81446.5 LDB: Largest compute 3084 load 0.045056 is 13.7% of average load 0.329668 LDB: Average compute 0.011225 is 3.4% of average load 0.329668 LDB: TIME 81446.5 LOAD: AVG 0.329668 MAX 0.360662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81446.5 LOAD: AVG 0.329668 MAX 0.360662 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81446.5 LOAD: AVG 0.329668 MAX 0.347594 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81446.5 LDB: =============== DONE WITH MIGRATION ================ 81446.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47471500 206.925 159.978 276.621 159.978 -213.403 169.22 276.621 169.22 429.332 GPRESSURE: 47471500 324.642 105.442 225.747 250.792 -272.513 148.047 175.206 110.051 369.816 PRESSAVG: 47471500 11.258 10.3599 19.0518 10.3599 -43.5978 -14.4349 19.0518 -14.4349 -23.015 GPRESSAVG: 47471500 12.3707 8.87553 16.8884 10.8481 -45.4645 -14.8996 19.8176 -14.8377 -22.7157 TIMING: 47471500 CPU: 81445.5, 0.00934908/step Wall: 81445.5, 0.00934908/step, 6.56643 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47471500 1963.1344 10549.6991 6911.8355 92.9090 -81549.1711 668.2649 0.0000 0.0000 24383.1536 -36980.1745 309.8643 -61363.3281 -36794.8992 310.6794 140.9511 140.6483 349298.7996 -18.4516 -18.6032 PRESSURE: 47472000 166.038 114.713 114.304 114.713 -572.383 59.2895 114.304 59.2895 -573.163 GPRESSURE: 47472000 126.134 49.0401 23.6633 120.136 -567.7 45.9069 18.6596 36.4854 -553.568 PRESSAVG: 47472000 36.5884 48.9507 -9.51858 48.9507 -8.91204 49.8295 -9.51858 49.8295 11.0718 GPRESSAVG: 47472000 36.7929 51.8555 -7.22128 46.9581 -10.8899 49.2273 -11.2429 51.932 10.7378 TIMING: 47472000 CPU: 81450.1, 0.00929266/step Wall: 81450.1, 0.00929266/step, 6.52551 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47472000 1911.8080 10533.6080 6873.9043 81.9264 -81405.5099 400.5906 0.0000 0.0000 24415.3975 -37188.2750 310.2740 -61603.6725 -37018.1445 310.9074 -326.5029 -331.7113 349763.7793 12.9161 12.2136 PRESSURE: 47472500 225.909 326.315 -447.693 326.315 -317.121 138.384 -447.693 138.384 538.346 GPRESSURE: 47472500 140.91 457.45 -418.053 183.037 -252.347 -22.1361 -407.095 119.445 575.625 PRESSAVG: 47472500 4.35495 60.1006 34.3762 60.1006 7.23014 62.1227 34.3762 62.1227 4.1035 GPRESSAVG: 47472500 2.97829 59.946 34.1528 59.1059 7.61716 59.7248 34.9742 60.7197 4.37547 TIMING: 47472500 CPU: 81454.8, 0.00932941/step Wall: 81454.8, 0.00932941/step, 6.55002 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47472500 1917.3006 10448.3157 6914.6506 91.4113 -81290.3859 466.6561 0.0000 0.0000 24311.4212 -37140.6304 308.9527 -61452.0516 -36967.7306 310.0380 149.0446 154.7291 348821.2277 5.2295 4.9903 LDB: ============= START OF LOAD BALANCING ============== 81461 LDB: ============== END OF LOAD BALANCING =============== 81461 LDB: =============== DONE WITH MIGRATION ================ 81461 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81461.4 LDB: Largest compute 3083 load 0.043643 is 13.2% of average load 0.330490 LDB: Average compute 0.011240 is 3.4% of average load 0.330490 LDB: TIME 81461.4 LOAD: AVG 0.33049 MAX 0.357524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81461.4 LOAD: AVG 0.33049 MAX 0.357524 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81461.4 LOAD: AVG 0.33049 MAX 0.348378 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81461.4 LDB: =============== DONE WITH MIGRATION ================ 81461.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47473000 -268.292 -103.207 -248.397 -103.207 -506.536 -148.747 -248.397 -148.747 224.704 GPRESSURE: 47473000 -149.046 -60.6827 -86.9457 -193.122 -483.106 -196.953 -206.415 -113.833 115.972 PRESSAVG: 47473000 -11.9834 114.033 -9.20321 114.033 -28.9894 -4.89255 -9.20321 -4.89255 6.83596 GPRESSAVG: 47473000 -10.4346 112.184 -10.5596 115.351 -29.3202 -5.78169 -8.95561 -3.45743 6.12338 TIMING: 47473000 CPU: 81459.5, 0.00935449/step Wall: 81459.5, 0.00935449/step, 6.56633 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47473000 1957.0719 10553.9619 6895.6174 94.3148 -81718.2730 726.0947 0.0000 0.0000 24220.0062 -37271.2061 307.7910 -61491.2124 -37094.2649 309.2318 -183.3745 -172.0599 348797.8111 -11.3789 -11.2105 PRESSURE: 47473500 88.3136 -40.0337 -601.78 -40.0337 -178.137 -207.412 -601.78 -207.412 101.838 GPRESSURE: 47473500 138.927 -6.30312 -363.055 77.0341 -92.2889 -142.243 -554.067 6.45789 93.2795 PRESSAVG: 47473500 50.8525 31.2258 -20.6408 31.2258 -23.937 12.9893 -20.6408 12.9893 10.7103 GPRESSAVG: 47473500 49.3187 29.0998 -21.3006 31.2335 -23.2917 13.4628 -20.7255 13.0735 9.75483 TIMING: 47473500 CPU: 81464.1, 0.00928979/step Wall: 81464.1, 0.00928979/step, 6.51963 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47473500 1902.8329 10385.9420 6901.3483 78.1091 -81565.5257 698.0241 0.0000 0.0000 24528.6208 -37070.6485 311.7129 -61599.2693 -36886.9261 309.0239 4.0050 46.6392 350380.9347 12.5419 11.9273 PRESSURE: 47474000 296.65 -98.38 177.433 -98.38 269.115 -117.427 177.433 -117.427 -742.701 GPRESSURE: 47474000 370.232 -43.5851 26.4197 -80.428 111.604 -215.185 153.659 -59.9322 -616.538 PRESSAVG: 47474000 15.582 -1.36051 -18.0989 -1.36051 -13.2196 2.50319 -18.0989 2.50319 -15.6144 GPRESSAVG: 47474000 14.8865 2.34814 -19.2091 -0.957419 -13.1461 2.76563 -18.0652 3.01751 -15.9437 TIMING: 47474000 CPU: 81468.8, 0.00925196/step Wall: 81468.8, 0.00925196/step, 6.49179 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47474000 1948.8524 10530.5213 6896.1572 89.9323 -81260.7439 603.7720 0.0000 0.0000 24491.9729 -36699.5359 311.2472 -61191.5087 -36521.7056 311.4578 -58.9787 -44.9006 350500.0435 -4.4173 -4.7344 PRESSURE: 47474500 -538.84 142.354 377.421 142.354 -471.211 129.458 377.421 129.458 -188.642 GPRESSURE: 47474500 -490.738 205.129 292.937 -59.2173 -470.011 129.977 181.002 209.167 -125.391 PRESSAVG: 47474500 -5.94757 7.18658 45.6726 7.18658 -13.8286 -49.0622 45.6726 -49.0622 -17.395 GPRESSAVG: 47474500 -7.77711 7.68088 44.8488 6.37828 -13.1741 -48.2121 45.4823 -48.5911 -16.2313 TIMING: 47474500 CPU: 81473.4, 0.00926408/step Wall: 81473.4, 0.00926408/step, 6.49901 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47474500 1904.3101 10427.4341 6894.3458 91.6481 -81240.8422 343.0747 0.0000 0.0000 24645.7504 -36934.2791 313.2014 -61580.0295 -36744.8979 311.3703 -399.5644 -362.0467 349312.2842 -12.3904 -12.3942 LDB: ============= START OF LOAD BALANCING ============== 81475.9 LDB: ============== END OF LOAD BALANCING =============== 81475.9 LDB: =============== DONE WITH MIGRATION ================ 81475.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81476.2 LDB: Largest compute 3084 load 0.044667 is 13.6% of average load 0.329614 LDB: Average compute 0.011244 is 3.4% of average load 0.329614 LDB: TIME 81476.2 LOAD: AVG 0.329614 MAX 0.359941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81476.2 LOAD: AVG 0.329614 MAX 0.359941 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81476.2 LOAD: AVG 0.329614 MAX 0.347459 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81476.2 LDB: =============== DONE WITH MIGRATION ================ 81476.2 Info: useSync: 1 useProxySync: 0 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 334.385 -177.55 -182.988 -177.55 586.257 -131.155 -182.988 -131.155 410.992 GPRESSURE: 47475000 245.351 -301.028 -122.399 -402.198 737.791 -185.435 -87.4696 -65.7666 402.455 PRESSAVG: 47475000 7.38289 40.3357 -87.8364 40.3357 22.0696 49.3547 -87.8364 49.3547 6.64054 GPRESSAVG: 47475000 8.65287 40.0603 -86.8551 42.249 20.9015 48.1484 -88.0355 49.1285 6.96455 TIMING: 47475000 CPU: 81478, 0.0093007/step Wall: 81478, 0.0093007/step, 6.52341 hours remaining, 3932.718750 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: 47475000 1897.3086 10407.3741 6914.6195 86.4047 -81791.6427 928.0779 0.0000 0.0000 24545.7491 -37012.1088 311.9306 -61557.8579 -36822.5781 311.1923 443.8779 461.8657 349384.9832 12.0310 12.1730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47475000 PRESSURE: 47475500 -415.736 -231.029 262.303 -231.029 0.19945 -65.8759 262.303 -65.8759 12.8285 GPRESSURE: 47475500 -315.189 -185.923 191.489 -308.134 -132.591 85.8223 221.358 -62.7537 72.9689 PRESSAVG: 47475500 -12.4072 -8.43381 -35.7958 -8.43381 17.2421 -34.5489 -35.7958 -34.5489 -10.622 GPRESSAVG: 47475500 -13.6357 -8.85848 -36.2731 -11.1042 16.1632 -35.8625 -35.9862 -36.4705 -10.462 TIMING: 47475500 CPU: 81482.7, 0.00924384/step Wall: 81482.7, 0.00924384/step, 6.48225 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47475500 1835.2695 10531.7341 6842.7670 93.6505 -81297.1182 579.4331 0.0000 0.0000 24343.9533 -37070.3107 309.3661 -61414.2641 -36896.8167 310.1250 -134.2359 -124.9370 350518.3061 -1.9290 -2.6449 PRESSURE: 47476000 -12.0552 -358.169 80.063 -358.169 433.698 -31.3997 80.063 -31.3997 606.5 GPRESSURE: 47476000 144.436 -374.709 -9.57432 -311.909 316.907 -63.7762 112.259 -62.2389 577.514 PRESSAVG: 47476000 66.2684 -91.0559 -9.33605 -91.0559 -79.5452 -10.6785 -9.33605 -10.6785 -19.564 GPRESSAVG: 47476000 65.268 -89.5369 -8.43766 -90.878 -79.3805 -10.9809 -10.562 -8.53834 -20.5082 TIMING: 47476000 CPU: 81487.3, 0.00930013/step Wall: 81487.3, 0.00930013/step, 6.52043 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47476000 1920.6183 10523.4263 6918.4267 88.0256 -81460.8762 677.2447 0.0000 0.0000 24235.0696 -37098.0650 307.9824 -61333.1346 -36920.4252 310.7498 342.7142 346.2859 349528.4168 -10.9469 -11.5403 LDB: ============= START OF LOAD BALANCING ============== 81490.7 LDB: ============== END OF LOAD BALANCING =============== 81490.7 LDB: =============== DONE WITH MIGRATION ================ 81490.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81491.1 LDB: Largest compute 458 load 0.045284 is 13.7% of average load 0.329973 LDB: Average compute 0.011281 is 3.4% of average load 0.329973 LDB: TIME 81491.1 LOAD: AVG 0.329973 MAX 0.36145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81491.1 LOAD: AVG 0.329973 MAX 0.36145 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81491.1 LOAD: AVG 0.329973 MAX 0.3478 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81491.1 LDB: =============== DONE WITH MIGRATION ================ 81491.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47476500 223.86 402.441 131.845 402.441 86.1358 96.1442 131.845 96.1442 -86.9921 GPRESSURE: 47476500 232.696 272.158 65.0985 431.883 235.829 190.93 94.8312 314.27 -167.697 PRESSAVG: 47476500 59.3923 -24.1582 -32.1851 -24.1582 -10.1931 29.0735 -32.1851 29.0735 8.76286 GPRESSAVG: 47476500 61.032 -23.7466 -30.2439 -23.5218 -9.67522 28.0233 -33.1066 29.4122 5.94203 TIMING: 47476500 CPU: 81492, 0.00933721/step Wall: 81492, 0.00933721/step, 6.54513 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47476500 1955.2970 10451.9950 6907.0199 99.1040 -81823.0512 832.3206 0.0000 0.0000 24581.2882 -36996.0266 312.3822 -61577.3148 -36810.0869 310.8946 74.3347 100.2758 349291.0121 19.3207 19.0996 PRESSURE: 47477000 233.828 3.9759 116.365 3.9759 -323.271 133.097 116.365 133.097 -654.053 GPRESSURE: 47477000 100.439 -176.445 45.6898 -39.8482 -326.239 213.538 109.304 16.2342 -532.987 PRESSAVG: 47477000 52.0832 -4.73671 -23.8866 -4.73671 -97.9534 36.0753 -23.8866 36.0753 -6.83564 GPRESSAVG: 47477000 49.6629 -6.7611 -24.2352 -3.43322 -97.8405 36.1082 -21.9137 34.8148 -5.27591 TIMING: 47477000 CPU: 81496.7, 0.00934919/step Wall: 81496.7, 0.00934919/step, 6.55223 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47477000 1874.5103 10455.1461 6891.9942 89.7977 -81423.9594 592.8790 0.0000 0.0000 24324.9981 -37194.6340 309.1252 -61519.6322 -37025.1092 310.3997 -247.8320 -252.9289 350787.8555 -17.5686 -17.8178 PRESSURE: 47477500 338.18 85.0129 322.858 85.0129 -98.3942 287.067 322.858 287.067 22.5183 GPRESSURE: 47477500 336.055 98.8867 272.27 253.397 31.1996 236.057 300.865 183.818 -78.0035 PRESSAVG: 47477500 71.7598 20.4269 -41.3397 20.4269 -34.7361 -1.12658 -41.3397 -1.12658 -7.93587 GPRESSAVG: 47477500 71.5754 21.2532 -41.0199 22.222 -34.9606 -2.06429 -41.1001 -0.71169 -8.78398 TIMING: 47477500 CPU: 81501.3, 0.0093411/step Wall: 81501.3, 0.0093411/step, 6.54526 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47477500 1889.4358 10388.8382 6926.9185 93.6307 -81301.5182 568.9731 0.0000 0.0000 24353.3584 -37080.3635 309.4856 -61433.7220 -36901.4037 309.2780 87.4346 96.4170 349818.6497 9.6959 9.2770 LDB: ============= START OF LOAD BALANCING ============== 81505.6 LDB: ============== END OF LOAD BALANCING =============== 81505.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81505.6 LDB: ============= START OF LOAD BALANCING ============== 81506 LDB: Largest compute 3084 load 0.044541 is 13.5% of average load 0.328936 LDB: Average compute 0.011258 is 3.4% of average load 0.328936 LDB: TIME 81506 LOAD: AVG 0.328936 MAX 0.356792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81506 LOAD: AVG 0.328936 MAX 0.356792 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81506 LOAD: AVG 0.328936 MAX 0.346291 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81506 LDB: =============== DONE WITH MIGRATION ================ 81506 Info: useSync: 1 useProxySync: 0 PRESSURE: 47478000 -381.455 268.508 -75.7636 268.508 400.802 468.026 -75.7636 468.026 -226.103 GPRESSURE: 47478000 -396.01 322.544 -178.358 142.357 384.329 285.559 -56.2119 439.62 -187.389 PRESSAVG: 47478000 25.3685 33.4053 4.9342 33.4053 -52.9824 -24.7312 4.9342 -24.7312 -3.7407 GPRESSAVG: 47478000 25.8412 33.9543 5.83003 36.0702 -55.7158 -23.7068 3.30376 -23.9192 -2.72417 TIMING: 47478000 CPU: 81506, 0.00931906/step Wall: 81506, 0.00931906/step, 6.52852 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47478000 1977.7068 10415.3582 6874.4935 91.3044 -81346.2123 622.3108 0.0000 0.0000 24208.7089 -37156.3298 307.6474 -61365.0387 -36983.4175 310.2344 -68.9186 -66.3567 348771.0445 -10.4515 -10.8662 PRESSURE: 47478500 -644.108 -116.739 -54.6868 -116.739 241.968 -25.2539 -54.6868 -25.2539 -198.007 GPRESSURE: 47478500 -444.373 -184.841 -77.3209 -151.667 198.967 -124.755 -98.0344 -232.772 -320.233 PRESSAVG: 47478500 75.3731 18.8193 9.26501 18.8193 -104.502 25.9487 9.26501 25.9487 15.7084 GPRESSAVG: 47478500 76.0038 19.6464 8.34557 16.596 -103.778 26.332 8.81869 26.0728 14.7676 TIMING: 47478500 CPU: 81510.6, 0.00932623/step Wall: 81510.6, 0.00932623/step, 6.53225 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47478500 1927.2696 10486.7929 6916.9407 84.0775 -81385.0017 468.3216 0.0000 0.0000 24413.8934 -37087.7060 310.2549 -61501.5995 -36913.6252 310.0071 -200.0490 -188.5462 350601.3577 -4.4736 -4.3354 PRESSURE: 47479000 62.2923 24.9098 -95.0847 24.9098 167.904 374.597 -95.0847 374.597 -346.903 GPRESSURE: 47479000 299.825 23.9057 -173.612 124.923 111.578 194.569 -118.262 204.116 -415.145 PRESSAVG: 47479000 -16.8821 21.3761 11.1759 21.3761 -16.9619 -33.5471 11.1759 -33.5471 20.0912 GPRESSAVG: 47479000 -18.7459 20.2128 9.62094 22.893 -15.9903 -32.4265 11.8208 -35.1068 19.893 TIMING: 47479000 CPU: 81515.3, 0.00924237/step Wall: 81515.3, 0.00924237/step, 6.47222 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47479000 1878.5930 10527.8909 6904.6831 81.3439 -81432.6148 648.7745 0.0000 0.0000 24379.4100 -37011.9194 309.8167 -61391.3294 -36838.5415 310.2467 -38.9024 -1.2474 349988.9957 -4.5843 -4.9477 LDB: ============= START OF LOAD BALANCING ============== 81520.5 LDB: ============== END OF LOAD BALANCING =============== 81520.5 LDB: =============== DONE WITH MIGRATION ================ 81520.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81520.9 LDB: Largest compute 3083 load 0.042522 is 13.0% of average load 0.327921 LDB: Average compute 0.011186 is 3.4% of average load 0.327921 LDB: TIME 81520.9 LOAD: AVG 0.327921 MAX 0.358671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81520.9 LOAD: AVG 0.327921 MAX 0.358671 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81520.9 LOAD: AVG 0.327921 MAX 0.345622 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81520.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81520.9 PRESSURE: 47479500 -298.14 76.4679 -142.966 76.4679 265.454 -3.17527 -142.966 -3.17527 206.43 GPRESSURE: 47479500 -79.4651 29.8903 -85.3754 246.318 65.8358 322.597 -114.342 -200.688 241.924 PRESSAVG: 47479500 35.8915 57.1102 -80.5305 57.1102 1.4564 33.1549 -80.5305 33.1549 -18.5036 GPRESSAVG: 47479500 35.6121 58.7826 -77.6314 57.7908 0.142294 33.7149 -79.5325 32.6464 -18.0487 TIMING: 47479500 CPU: 81519.9, 0.00934531/step Wall: 81519.9, 0.00934531/step, 6.54301 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47479500 1886.5712 10399.1028 6907.5413 80.9262 -81257.3295 618.9589 0.0000 0.0000 24426.2197 -36938.0093 310.4116 -61364.2291 -36749.4768 310.0312 57.9148 76.0983 350321.4229 6.2814 5.9019 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 324.803 338.301 -65.7898 338.301 308.575 -70.9377 -65.7898 -70.9377 339.76 GPRESSURE: 47480000 326.397 344.607 -56.7527 351.888 279.163 -178.652 -27.9268 -67.4662 388.609 PRESSAVG: 47480000 -9.92946 6.41265 -35.2746 6.41265 -8.4962 34.4577 -35.2746 34.4577 10.6456 GPRESSAVG: 47480000 -8.18441 7.06218 -34.895 6.04769 -7.02 36.0628 -34.6056 36.0703 10.2931 TIMING: 47480000 CPU: 81524.6, 0.00938724/step Wall: 81524.6, 0.00938724/step, 6.57107 hours remaining, 3932.718750 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: 47480000 1895.2872 10351.3285 6813.0966 93.8076 -81373.3858 808.8710 0.0000 0.0000 24306.6283 -37104.3666 308.8918 -61410.9950 -36928.2818 311.2357 324.3791 331.3898 350555.4498 -2.5934 -1.6371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47480000 PRESSURE: 47480500 81.347 151.596 -57.0916 151.596 -5.65373 144.366 -57.0916 144.366 227.199 GPRESSURE: 47480500 -75.7505 -4.32549 25.9012 281.491 80.2311 141.323 -61.567 126.759 367.485 PRESSAVG: 47480500 25.1343 8.43227 -5.73096 8.43227 -8.43038 37.0682 -5.73096 37.0682 -2.86538 GPRESSAVG: 47480500 24.5001 10.6922 -5.39851 10.0799 -7.11661 35.9281 -8.52384 37.8274 -1.88575 TIMING: 47480500 CPU: 81529.3, 0.00936058/step Wall: 81529.3, 0.00936058/step, 6.5511 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47480500 1889.0476 10531.3094 6874.2227 97.5022 -81464.2939 686.6214 0.0000 0.0000 24244.9976 -37140.5931 308.1086 -61385.5907 -36962.2974 310.1032 100.9640 123.9886 349385.1461 4.6128 5.1659 LDB: ============= START OF LOAD BALANCING ============== 81535.5 LDB: ============== END OF LOAD BALANCING =============== 81535.5 LDB: =============== DONE WITH MIGRATION ================ 81535.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81535.9 LDB: Largest compute 1382 load 0.041905 is 12.7% of average load 0.330434 LDB: Average compute 0.011265 is 3.4% of average load 0.330434 LDB: TIME 81535.9 LOAD: AVG 0.330434 MAX 0.358226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81535.9 LOAD: AVG 0.330434 MAX 0.358226 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81535.9 LOAD: AVG 0.330434 MAX 0.348351 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81535.9 LDB: =============== DONE WITH MIGRATION ================ 81535.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47481000 -232.325 -439.853 -269.863 -439.853 -456.404 -184.169 -269.863 -184.169 -539.827 GPRESSURE: 47481000 -199.257 -203.811 -153.822 -401.154 -308.076 -61.5108 11.9142 -316.793 -654.847 PRESSAVG: 47481000 57.7398 66.5274 -5.33328 66.5274 16.2069 23.0347 -5.33328 23.0347 15.1852 GPRESSAVG: 47481000 58.1534 67.7613 -4.08996 63.8254 15.7427 24.804 -5.86603 24.0149 13.8115 TIMING: 47481000 CPU: 81534, 0.00941865/step Wall: 81534, 0.00941865/step, 6.59044 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47481000 1943.4315 10502.4557 6792.6621 96.2584 -81516.9751 560.4448 0.0000 0.0000 24548.2135 -37073.5092 311.9619 -61621.7227 -36901.1837 310.2124 -409.5187 -387.3932 349719.9329 29.7106 29.2359 PRESSURE: 47481500 -710.958 339.581 -80.1489 339.581 -137.581 -14.3668 -80.1489 -14.3668 -244.993 GPRESSURE: 47481500 -610.632 169.16 -7.86332 267.226 -212.206 1.98375 -146.385 -114.966 -214.469 PRESSAVG: 47481500 80.5429 34.0925 44.4064 34.0925 27.2519 -29.1961 44.4064 -29.1961 6.5699 GPRESSAVG: 47481500 79.2003 33.3261 44.3517 33.9597 27.8474 -29.6145 42.7054 -31.5694 6.71849 TIMING: 47481500 CPU: 81538.6, 0.00924595/step Wall: 81538.6, 0.00924595/step, 6.46831 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47481500 1911.7440 10426.5778 6838.3917 88.5822 -81409.2443 437.8353 0.0000 0.0000 24501.1486 -37204.9647 311.3638 -61706.1133 -37024.5879 309.8663 -364.5106 -345.7691 349297.9462 38.1215 37.9221 PRESSURE: 47482000 232.645 -296.764 -10.0905 -296.764 -129.848 -28.8712 -10.0905 -28.8712 472.951 GPRESSURE: 47482000 120.292 -232.298 22.1909 -299.885 18.6162 -108.588 21.307 -33.4616 567.045 PRESSAVG: 47482000 -11.3429 58.9833 -40.6675 58.9833 -60.4415 14.115 -40.6675 14.115 12.3546 GPRESSAVG: 47482000 -12.5446 57.9512 -42.6216 60.4935 -59.3572 12.3768 -39.4805 15.6795 11.1162 TIMING: 47482000 CPU: 81543.3, 0.00924802/step Wall: 81543.3, 0.00924802/step, 6.46848 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47482000 1849.2770 10341.7530 6920.5923 90.5959 -81571.7502 835.2674 0.0000 0.0000 24539.4063 -36994.8581 311.8500 -61534.2644 -36816.4740 309.8736 191.9157 235.3178 352179.0616 -19.8099 -20.2619 PRESSURE: 47482500 -382.329 -552.778 143.026 -552.778 -85.8697 -31.3558 143.026 -31.3558 490.244 GPRESSURE: 47482500 -433.045 -349.49 273.459 -557.875 3.22626 -22.5648 60.9871 -49.457 514.366 PRESSAVG: 47482500 21.1274 43.3538 -6.79412 43.3538 -10.2491 -83.3141 -6.79412 -83.3141 14.5829 GPRESSAVG: 47482500 20.6956 44.0494 -6.10604 42.3162 -8.59558 -82.6963 -8.28337 -83.1888 13.8092 TIMING: 47482500 CPU: 81547.9, 0.00926127/step Wall: 81547.9, 0.00926127/step, 6.47646 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47482500 1915.2853 10431.8537 6826.9933 84.5681 -81431.9829 654.1468 0.0000 0.0000 24625.3953 -36893.7406 312.9427 -61519.1358 -36716.9493 310.9135 7.3484 28.1824 351326.8370 8.4870 8.6364 LDB: ============= START OF LOAD BALANCING ============== 81550.4 LDB: ============== END OF LOAD BALANCING =============== 81550.4 LDB: =============== DONE WITH MIGRATION ================ 81550.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81550.7 LDB: Largest compute 3084 load 0.047097 is 14.3% of average load 0.328508 LDB: Average compute 0.011207 is 3.4% of average load 0.328508 LDB: TIME 81550.7 LOAD: AVG 0.328508 MAX 0.353122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81550.7 LOAD: AVG 0.328508 MAX 0.353122 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81550.7 LOAD: AVG 0.328508 MAX 0.346353 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81550.7 LDB: =============== DONE WITH MIGRATION ================ 81550.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47483000 197.102 -13.8937 295.321 -13.8937 144.366 -39.2349 295.321 -39.2349 -310.045 GPRESSURE: 47483000 176.689 117.816 272.819 -12.5038 74.511 -45.3976 356.486 104.132 -163.545 PRESSAVG: 47483000 37.3811 54.3258 -6.96695 54.3258 -46.4261 -13.5544 -6.96695 -13.5544 5.73358 GPRESSAVG: 47483000 36.7615 52.5334 -6.23156 54.3569 -48.304 -14.6797 -5.78357 -15.5983 5.78922 TIMING: 47483000 CPU: 81552.5, 0.00925463/step Wall: 81552.5, 0.00925463/step, 6.47053 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47483000 1921.4509 10340.7649 6850.8282 99.5874 -81386.3199 568.8941 0.0000 0.0000 24536.5654 -37068.2290 311.8139 -61604.7944 -36896.2577 310.5644 10.4743 29.2184 350409.0247 -1.1038 -1.9178 PRESSURE: 47483500 20.2576 -29.5439 -64.9097 -29.5439 -79.9394 -150.596 -64.9097 -150.596 68.9309 GPRESSURE: 47483500 219.671 91.6383 -78.0519 29.3866 -77.6059 -235.504 32.0392 123.302 -18.9112 PRESSAVG: 47483500 -55.4377 68.8554 -48.8253 68.8554 30.8532 48.6323 -48.8253 48.6323 -23.0698 GPRESSAVG: 47483500 -57.0566 66.7816 -51.4237 68.1046 33.1646 48.9109 -47.9495 46.4431 -23.7313 TIMING: 47483500 CPU: 81557.1, 0.00921354/step Wall: 81557.1, 0.00921354/step, 6.44052 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47483500 1867.5828 10448.7090 6871.8210 104.4072 -81470.0536 628.2069 0.0000 0.0000 24416.2526 -37133.0740 310.2849 -61549.3266 -36964.4374 310.1020 3.0831 41.0513 349563.2779 -15.8848 -15.8744 PRESSURE: 47484000 -8.23472 128.697 -371.012 128.697 549.052 243.916 -371.012 243.916 140.669 GPRESSURE: 47484000 137.333 82.8635 -391.505 281.288 388.946 83.0829 -331.52 225.536 248.498 PRESSAVG: 47484000 41.0057 12.2859 20.6221 12.2859 1.03128 -32.1797 20.6221 -32.1797 -16.3614 GPRESSAVG: 47484000 42.001 12.3457 22.316 13.3971 -2.63418 -31.0752 17.9761 -33.486 -16.908 TIMING: 47484000 CPU: 81561.8, 0.00924981/step Wall: 81561.8, 0.00924981/step, 6.46459 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47484000 1949.5498 10313.3472 6908.3423 89.8775 -81485.3276 735.6821 0.0000 0.0000 24015.1535 -37473.3752 305.1877 -61488.5287 -37299.7880 309.3175 227.1621 258.2593 349986.3641 8.5585 7.4863 LDB: ============= START OF LOAD BALANCING ============== 81565.1 LDB: ============== END OF LOAD BALANCING =============== 81565.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81565.1 LDB: ============= START OF LOAD BALANCING ============== 81565.5 LDB: Largest compute 3084 load 0.044525 is 13.5% of average load 0.328863 LDB: Average compute 0.011253 is 3.4% of average load 0.328863 LDB: TIME 81565.5 LOAD: AVG 0.328863 MAX 0.355714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81565.5 LOAD: AVG 0.328863 MAX 0.355714 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81565.5 LOAD: AVG 0.328863 MAX 0.346435 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81565.5 LDB: =============== DONE WITH MIGRATION ================ 81565.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47484500 -104.983 -18.9075 150.652 -18.9075 143.466 3.30157 150.652 3.30157 184.771 GPRESSURE: 47484500 -150.915 65.836 203.054 -193.47 109.003 -65.3986 -85.1458 25.2316 240.657 PRESSAVG: 47484500 -3.82888 70.8911 12.3169 70.8911 32.8169 -25.1851 12.3169 -25.1851 -6.39885 GPRESSAVG: 47484500 -6.41927 71.3989 13.0705 70.1822 33.0033 -26.4208 12.8296 -22.3517 -6.25426 TIMING: 47484500 CPU: 81566.4, 0.00922472/step Wall: 81566.4, 0.00922472/step, 6.44577 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47484500 1901.9219 10394.3247 6896.6856 79.4597 -81539.9470 649.7639 0.0000 0.0000 24183.5345 -37434.2567 307.3275 -61617.7912 -37259.2648 308.2273 74.4180 66.2482 350391.1596 7.5297 6.7766 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 -87.8663 -223.936 -9.41777 -223.936 120.679 -16.2857 -9.41777 -16.2857 -100.469 GPRESSURE: 47485000 -39.1697 -359.602 55.8601 -351 -17.8203 -82.2462 -41.7605 119.392 1.02449 PRESSAVG: 47485000 -74.165 4.41468 29.7497 4.41468 44.8194 -6.5495 29.7497 -6.5495 -19.4292 GPRESSAVG: 47485000 -73.286 4.33805 28.5984 4.22077 44.6423 -6.14476 30.9154 -8.09687 -19.8479 TIMING: 47485000 CPU: 81571, 0.00927237/step Wall: 81571, 0.00927237/step, 6.47778 hours remaining, 3932.718750 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: 47485000 1925.6724 10417.7540 6875.4182 90.5299 -81240.3736 440.4946 0.0000 0.0000 24266.9190 -37223.5856 308.3872 -61490.5046 -37049.4974 308.8848 -22.5521 -18.6552 350925.4318 -16.2583 -16.1638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47485000 PRESSURE: 47485500 679.555 291.745 170.826 291.745 70.0462 -353.894 170.826 -353.894 430.316 GPRESSURE: 47485500 701.886 247.461 133.302 288.561 153.858 -531.26 216.07 -49.7962 421.34 PRESSAVG: 47485500 -42.0026 0.912101 23.1141 0.912101 -8.2843 35.6456 23.1141 35.6456 6.71996 GPRESSAVG: 47485500 -42.8139 1.73662 24.316 1.44614 -9.95417 35.6246 22.7171 38.4151 6.05949 TIMING: 47485500 CPU: 81575.6, 0.0092718/step Wall: 81575.6, 0.0092718/step, 6.47609 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47485500 1881.2518 10519.3526 6868.3961 93.3562 -81409.5911 722.0345 0.0000 0.0000 24502.4309 -36822.7690 311.3801 -61325.1999 -36650.0211 309.5624 393.3058 425.6948 351178.2408 -14.5223 -15.5695 LDB: ============= START OF LOAD BALANCING ============== 81580 LDB: ============== END OF LOAD BALANCING =============== 81580 LDB: =============== DONE WITH MIGRATION ================ 81580 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81580.3 LDB: Largest compute 3084 load 0.046462 is 14.2% of average load 0.328126 LDB: Average compute 0.011188 is 3.4% of average load 0.328126 LDB: TIME 81580.3 LOAD: AVG 0.328126 MAX 0.353575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81580.3 LOAD: AVG 0.328126 MAX 0.353575 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81580.3 LOAD: AVG 0.328126 MAX 0.345404 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81580.3 LDB: =============== DONE WITH MIGRATION ================ 81580.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47486000 449.588 1.65793 -131.77 1.65793 383.961 -207.823 -131.77 -207.823 579.373 GPRESSURE: 47486000 664.828 -137.649 -81.3573 127.011 383.681 -332.06 55.2671 -218.65 508.82 PRESSAVG: 47486000 67.3129 45.1181 43.1037 45.1181 -46.2921 -25.6544 43.1037 -25.6544 -1.42793 GPRESSAVG: 47486000 68.0101 45.8012 43.3359 44.091 -46.2927 -26.692 42.7996 -23.763 -0.587961 TIMING: 47486000 CPU: 81580.3, 0.00927441/step Wall: 81580.3, 0.00927442/step, 6.47663 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47486000 1925.7662 10373.5870 6842.1959 81.2336 -81421.2793 847.7365 0.0000 0.0000 24389.2383 -36961.5219 309.9416 -61350.7601 -36778.4789 310.6569 470.9741 519.1095 349622.4935 6.5309 7.0432 PRESSURE: 47486500 494.022 -408.9 -228.7 -408.9 345.999 -201.155 -228.7 -201.155 -21.5864 GPRESSURE: 47486500 541.537 -311.107 -125.613 -188.414 290.12 -111.56 -114.949 -80.0577 -13.3956 PRESSAVG: 47486500 -11.5891 6.48768 4.88209 6.48768 5.85628 36.0487 4.88209 36.0487 -31.3461 GPRESSAVG: 47486500 -9.30859 7.73078 3.04742 6.03056 7.98143 36.8958 4.96906 36.0404 -31.7512 TIMING: 47486500 CPU: 81584.9, 0.00922907/step Wall: 81584.9, 0.00922907/step, 6.44368 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47486500 1861.7359 10366.2394 6833.4034 92.7570 -81197.1733 587.0599 0.0000 0.0000 24543.3304 -36912.6474 311.8998 -61455.9777 -36740.6618 310.2790 272.8115 272.7536 351459.2001 -12.3596 -11.0261 PRESSURE: 47487000 -179.016 -8.38876 415.358 -8.38876 -294.686 345.049 415.358 345.049 -215.964 GPRESSURE: 47487000 -71.8764 -25.9316 423.99 -30.6821 -414.367 421.184 314.999 365.67 -111.522 PRESSAVG: 47487000 -42.0196 -8.93997 13.7719 -8.93997 34.4784 52.531 13.7719 52.531 20.0797 GPRESSAVG: 47487000 -43.0978 -8.72198 12.4499 -8.40959 34.9606 51.3919 16.694 53.3107 21.8068 TIMING: 47487000 CPU: 81589.5, 0.00923258/step Wall: 81589.5, 0.00923258/step, 6.44485 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47487000 1873.7926 10395.7766 6829.1802 89.4971 -81543.0193 655.4453 0.0000 0.0000 24556.0461 -37143.2815 312.0614 -61699.3276 -36963.9329 310.7308 -229.8883 -199.2552 351659.4202 4.1795 4.5565 LDB: ============= START OF LOAD BALANCING ============== 81594.7 LDB: ============== END OF LOAD BALANCING =============== 81594.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81594.7 LDB: ============= START OF LOAD BALANCING ============== 81595.1 LDB: Largest compute 3084 load 0.046308 is 14.2% of average load 0.327231 LDB: Average compute 0.011161 is 3.4% of average load 0.327231 LDB: TIME 81595.1 LOAD: AVG 0.327231 MAX 0.357725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81595.1 LOAD: AVG 0.327231 MAX 0.357725 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81595.1 LOAD: AVG 0.327231 MAX 0.344829 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81595.1 LDB: =============== DONE WITH MIGRATION ================ 81595.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47487500 -145.101 -327.289 101.479 -327.289 -375.46 433.863 101.479 433.863 -17.2839 GPRESSURE: 47487500 -235.417 -234.002 79.2631 -391.064 -346.081 323.683 243.436 337.803 6.43812 PRESSAVG: 47487500 14.0146 34.1863 31.9211 34.1863 -50.378 58.6722 31.9211 58.6722 -26.1547 GPRESSAVG: 47487500 13.778 33.9429 31.3757 34.6855 -50.3065 59.6594 30.0158 58.4076 -26.8793 TIMING: 47487500 CPU: 81594.1, 0.00924178/step Wall: 81594.1, 0.00924178/step, 6.44999 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47487500 1927.6799 10429.2630 6846.3016 75.5490 -81232.5239 687.7942 0.0000 0.0000 24289.3941 -36976.5421 308.6728 -61265.9362 -36799.4569 310.3040 -179.2817 -191.6865 351412.0411 -20.8393 -21.1359 PRESSURE: 47488000 -79.0056 106.742 -51.303 106.742 89.7152 56.1908 -51.303 56.1908 334.431 GPRESSURE: 47488000 -128.955 182.065 76.6584 10.0179 55.2027 132.306 -66.0732 -125.615 463.435 PRESSAVG: 47488000 -25.288 11.6426 30.464 11.6426 44.6404 63.9803 30.464 63.9803 33.7862 GPRESSAVG: 47488000 -26.1704 10.7467 32.4723 11.8497 44.5626 65.28 31.7799 63.3642 34.0691 TIMING: 47488000 CPU: 81598.8, 0.00925704/step Wall: 81598.8, 0.00925704/step, 6.45935 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47488000 1900.7063 10373.0570 6913.6750 94.0636 -81223.3545 490.7380 0.0000 0.0000 24431.6263 -37019.4883 310.4803 -61451.1146 -36846.9628 310.2270 115.0467 129.8945 351355.4843 17.7129 17.4871 PRESSURE: 47488500 -266.316 333.222 -39.4971 333.222 223.588 131.164 -39.4971 131.164 25.347 GPRESSURE: 47488500 -170.394 410.648 37.0817 270.434 187.655 194.623 -85.8432 -35.5742 71.1057 PRESSAVG: 47488500 0.397568 18.4911 -28.4582 18.4911 -13.9017 15.5069 -28.4582 15.5069 -10.8602 GPRESSAVG: 47488500 0.12986 20.1095 -26.4862 17.419 -14.2068 14.9998 -28.8093 16.3244 -10.1485 TIMING: 47488500 CPU: 81603.4, 0.0092258/step Wall: 81603.4, 0.0092258/step, 6.43628 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47488500 1920.0207 10506.5091 6844.3460 90.5432 -81362.1669 527.7544 0.0000 0.0000 24385.3619 -37087.6315 309.8924 -61472.9934 -36902.3309 311.0574 -5.7939 29.4556 350399.6614 -8.1214 -8.0751 LDB: ============= START OF LOAD BALANCING ============== 81609.5 LDB: ============== END OF LOAD BALANCING =============== 81609.5 LDB: =============== DONE WITH MIGRATION ================ 81609.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81609.9 LDB: Largest compute 3083 load 0.047122 is 14.4% of average load 0.328140 LDB: Average compute 0.011219 is 3.4% of average load 0.328140 LDB: TIME 81609.9 LOAD: AVG 0.32814 MAX 0.3556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81609.9 LOAD: AVG 0.32814 MAX 0.3556 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81609.9 LOAD: AVG 0.32814 MAX 0.34596 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81609.9 LDB: =============== DONE WITH MIGRATION ================ 81609.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47489000 -128.698 -285.078 223.934 -285.078 437.575 -67.3113 223.934 -67.3113 148.727 GPRESSURE: 47489000 -102.816 -215.471 91.736 -371.778 425.144 -103.343 392.29 -98.61 155.165 PRESSAVG: 47489000 -18.9464 6.1819 31.0727 6.1819 61.1614 44.2227 31.0727 44.2227 -2.68242 GPRESSAVG: 47489000 -21.0708 3.8486 30.0753 7.0465 61.2278 45.2301 31.8485 43.2237 -1.61519 TIMING: 47489000 CPU: 81608, 0.00928578/step Wall: 81608, 0.00928578/step, 6.47683 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47489000 1881.4806 10445.1831 6895.7328 92.8897 -81868.2726 910.2984 0.0000 0.0000 24316.4616 -37326.2264 309.0168 -61642.6880 -37154.3135 310.0555 152.5344 159.1642 350240.9142 13.1775 12.8473 PRESSURE: 47489500 114.907 14.6738 267.231 14.6738 -0.656763 117.649 267.231 117.649 -356.831 GPRESSURE: 47489500 -103.621 95.1231 242.094 -34.4204 135.144 0.595445 221.353 68.1021 -241.369 PRESSAVG: 47489500 16.9141 9.60138 27.5577 9.60138 2.49272 7.44573 27.5577 7.44573 19.9633 GPRESSAVG: 47489500 17.5763 11.6992 29.4313 8.13781 2.28686 6.69927 24.3815 6.24424 20.094 TIMING: 47489500 CPU: 81612.6, 0.0092559/step Wall: 81612.6, 0.0092559/step, 6.45471 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47489500 1971.0734 10383.7772 6844.6504 78.4679 -81431.4455 767.5408 0.0000 0.0000 24136.1438 -37249.7919 306.7253 -61385.9357 -37068.1083 308.3814 -80.8602 -69.9485 353093.6870 13.1234 13.3190 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 211.591 60.3705 -45.8553 60.3705 -1084.45 208.702 -45.8553 208.702 -184.906 GPRESSURE: 47490000 91.7848 48.987 67.5952 -6.04275 -829.357 161.613 96.8812 102.683 -227.306 PRESSAVG: 47490000 -63.0899 -2.37446 3.2337 -2.37446 -28.3764 -1.34641 3.2337 -1.34641 -13.1848 GPRESSAVG: 47490000 -63.0543 -2.53664 3.93428 -3.3157 -31.0122 -0.988117 4.29075 0.569292 -11.042 TIMING: 47490000 CPU: 81617.3, 0.00926073/step Wall: 81617.3, 0.00926073/step, 6.45679 hours remaining, 3932.718750 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: 47490000 1980.1440 10496.4252 6928.2027 100.6411 -81062.8110 506.7317 0.0000 0.0000 24142.3928 -36908.2736 306.8047 -61050.6664 -36735.3794 309.2065 -352.5878 -321.6260 351781.2178 -34.8837 -35.0361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47490000 PRESSURE: 47490500 199.24 210.183 142.349 210.183 118.075 -134.765 142.349 -134.765 570.813 GPRESSURE: 47490500 210.565 92.5267 103.901 285.146 128.266 -273.19 115.668 -91.2357 584.659 PRESSAVG: 47490500 17.3185 17.6885 -1.09706 17.6885 -22.4215 3.59365 -1.09706 3.59365 1.3075 GPRESSAVG: 47490500 19.0878 17.2035 -1.18003 18.0017 -23.6947 5.06221 -4.04528 4.11227 0.134984 TIMING: 47490500 CPU: 81621.9, 0.00924851/step Wall: 81621.9, 0.00924851/step, 6.44699 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47490500 1910.8702 10308.1271 6872.3840 98.0380 -81500.8731 740.4147 0.0000 0.0000 24274.3462 -37296.6929 308.4816 -61571.0392 -37115.8954 310.2289 296.0427 307.8298 350578.6667 -1.2652 -1.4907 LDB: ============= START OF LOAD BALANCING ============== 81624.4 LDB: ============== END OF LOAD BALANCING =============== 81624.4 LDB: =============== DONE WITH MIGRATION ================ 81624.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81624.7 LDB: Largest compute 1040 load 0.044801 is 13.7% of average load 0.327345 LDB: Average compute 0.011209 is 3.4% of average load 0.327345 LDB: TIME 81624.7 LOAD: AVG 0.327345 MAX 0.358736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81624.7 LOAD: AVG 0.327345 MAX 0.358736 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81624.7 LOAD: AVG 0.327345 MAX 0.344848 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81624.7 LDB: =============== DONE WITH MIGRATION ================ 81624.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47491000 37.747 75.3098 160.459 75.3098 -215.803 -174.583 160.459 -174.583 56.7493 GPRESSURE: 47491000 196.792 82.5058 68.257 132.108 -239.649 -31.1991 189.724 -57.7579 -22.8622 PRESSAVG: 47491000 52.0367 30.1367 -10.846 30.1367 15.5422 -29.2454 -10.846 -29.2454 -8.88111 GPRESSAVG: 47491000 51.1546 30.1537 -10.2283 28.598 15.7369 -29.7681 -8.8015 -29.9486 -11.094 TIMING: 47491000 CPU: 81626.5, 0.0092407/step Wall: 81626.5, 0.0092407/step, 6.44026 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47491000 1901.6066 10472.3572 6890.3512 86.0032 -81469.2081 663.7507 0.0000 0.0000 24315.4761 -37139.6630 309.0042 -61455.1391 -36973.5499 309.4127 -40.4355 -21.9063 352629.7933 19.5659 18.5992 PRESSURE: 47491500 -659.279 -3.66218 -9.49368 -3.66218 -408.348 -99.8685 -9.49368 -99.8685 359.655 GPRESSURE: 47491500 -694.26 -27.1935 -19.77 53.5969 -423.082 -273.828 -77.1809 -297.786 424.394 PRESSAVG: 47491500 19.4211 53.1218 -11.6998 53.1218 -22.1939 45.1243 -11.6998 45.1243 1.57592 GPRESSAVG: 47491500 20.4738 50.8937 -9.83352 52.3055 -22.1707 46.311 -10.8559 44.5482 0.150075 TIMING: 47491500 CPU: 81631.1, 0.00919874/step Wall: 81631.1, 0.00919874/step, 6.40973 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47491500 1911.7424 10360.2456 6912.4561 96.0467 -81286.1089 550.0007 0.0000 0.0000 24266.2128 -37189.4047 308.3782 -61455.6176 -37015.9988 310.2593 -235.9905 -230.9827 351862.2776 -0.3990 -0.5156 PRESSURE: 47492000 300.592 -126.829 -105.555 -126.829 -181.773 332.709 -105.555 332.709 141.262 GPRESSURE: 47492000 344.313 -101.57 -127.524 -111.174 -167.844 600.228 2.25355 273.38 116.892 PRESSAVG: 47492000 41.4585 -67.1556 -4.65745 -67.1556 -24.7318 8.78208 -4.65745 8.78208 9.42699 GPRESSAVG: 47492000 41.3618 -65.5848 -5.50806 -65.6759 -26.054 10.5587 -6.48268 10.8459 10.7699 TIMING: 47492000 CPU: 81635.7, 0.00922602/step Wall: 81635.7, 0.00922602/step, 6.42746 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47492000 1962.6078 10290.0187 6874.7429 83.9131 -81489.0765 915.8051 0.0000 0.0000 24378.4284 -36983.5604 309.8042 -61361.9888 -36813.3676 309.1392 86.6933 97.7872 352143.1716 8.7179 8.6926 LDB: ============= START OF LOAD BALANCING ============== 81639.1 LDB: ============== END OF LOAD BALANCING =============== 81639.1 LDB: =============== DONE WITH MIGRATION ================ 81639.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81639.5 LDB: Largest compute 3084 load 0.044105 is 13.4% of average load 0.328508 LDB: Average compute 0.011165 is 3.4% of average load 0.328508 LDB: TIME 81639.5 LOAD: AVG 0.328508 MAX 0.355419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81639.5 LOAD: AVG 0.328508 MAX 0.355419 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81639.5 LOAD: AVG 0.328508 MAX 0.346245 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81639.5 LDB: =============== DONE WITH MIGRATION ================ 81639.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47492500 71.1093 -89.2161 13.9521 -89.2161 231.735 303.483 13.9521 303.483 84.362 GPRESSURE: 47492500 111.858 -3.63265 -48.0317 -108.023 223.369 288.308 37.2652 356.22 93.617 PRESSAVG: 47492500 30.7863 40.633 -38.3678 40.633 -76.4827 -6.04203 -38.3678 -6.04203 0.618397 GPRESSAVG: 47492500 29.5177 41.8466 -38.3619 42.1879 -77.083 -7.91127 -38.1195 -5.64737 2.97713 TIMING: 47492500 CPU: 81640.4, 0.00925049/step Wall: 81640.4, 0.00925049/step, 6.44322 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47492500 1935.2386 10489.2491 6916.6478 97.7807 -81351.9397 593.1219 0.0000 0.0000 24288.2275 -37031.6741 308.6580 -61319.9016 -36856.5125 309.0225 129.0689 142.9479 350296.4122 -15.0260 -14.8627 PRESSURE: 47493000 -78.3306 -21.6156 -43.4766 -21.6156 419.5 -111.21 -43.4766 -111.21 -392.055 GPRESSURE: 47493000 -195.979 -130.962 -0.930538 48.9029 540.552 -144.222 3.36778 -204.978 -279.275 PRESSAVG: 47493000 -14.7485 62.9117 -31.3468 62.9117 -8.3022 -7.59999 -31.3468 -7.59999 0.143718 GPRESSAVG: 47493000 -16.0315 61.3436 -31.672 64.1996 -6.36416 -9.45264 -30.9649 -5.79522 -1.17507 TIMING: 47493000 CPU: 81645, 0.00929876/step Wall: 81645, 0.00929876/step, 6.47555 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47493000 1903.9206 10357.5913 6938.2916 98.9757 -81722.7055 907.3828 0.0000 0.0000 24800.1121 -36716.4314 315.1631 -61516.5435 -36531.5764 309.7018 -16.9620 21.7663 350571.0668 -7.6357 -7.8569 PRESSURE: 47493500 233.519 169.48 36.9802 169.48 334.405 -175.515 36.9802 -175.515 345.184 GPRESSURE: 47493500 307.297 385.775 -61.6247 182.674 281.507 -210.824 143.306 -188.625 392.76 PRESSAVG: 47493500 35.2185 72.4948 35.6199 72.4948 -22.7232 33.419 35.6199 33.419 -8.40586 GPRESSAVG: 47493500 35.8405 74.3179 35.5724 70.6435 -22.609 31.2336 36.6235 32.8304 -8.05505 TIMING: 47493500 CPU: 81649.6, 0.00925477/step Wall: 81649.6, 0.00925477/step, 6.44363 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47493500 1914.5521 10488.2814 6889.5099 87.9005 -81542.4193 875.2156 0.0000 0.0000 24563.4683 -36723.4914 312.1558 -61286.9597 -36545.8611 312.1086 304.3690 327.1880 349531.8312 1.3631 1.7255 LDB: ============= START OF LOAD BALANCING ============== 81654 LDB: ============== END OF LOAD BALANCING =============== 81654 LDB: =============== DONE WITH MIGRATION ================ 81654 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81654.3 LDB: Largest compute 3084 load 0.043653 is 13.3% of average load 0.329049 LDB: Average compute 0.011233 is 3.4% of average load 0.329049 LDB: TIME 81654.4 LOAD: AVG 0.329049 MAX 0.358155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81654.4 LOAD: AVG 0.329049 MAX 0.358155 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81654.4 LOAD: AVG 0.329049 MAX 0.346652 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81654.4 LDB: =============== DONE WITH MIGRATION ================ 81654.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47494000 -202.23 -136.271 -215.373 -136.271 -83.1859 -77.2037 -215.373 -77.2037 -506.861 GPRESSURE: 47494000 -65.0611 51.354 -50.8548 -127.541 -47.3367 -212.749 -145.975 36.4742 -633.537 PRESSAVG: 47494000 20.9843 21.7396 -26.322 21.7396 -50.3612 16.5927 -26.322 16.5927 3.16103 GPRESSAVG: 47494000 21.629 21.3587 -26.8493 21.9948 -49.4331 17.64 -24.5658 18.3069 2.24506 TIMING: 47494000 CPU: 81654.3, 0.00933129/step Wall: 81654.3, 0.0093313/step, 6.49562 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47494000 1903.4650 10553.1301 6847.2908 81.1363 -81186.8451 538.0046 0.0000 0.0000 24392.8784 -36870.9400 309.9879 -61263.8184 -36687.0593 311.1894 -264.0921 -248.6451 349681.0857 -8.7386 -8.5196 PRESSURE: 47494500 919.157 -141.41 153.873 -141.41 21.0457 387.335 153.873 387.335 392.038 GPRESSURE: 47494500 856.747 -165.415 6.9255 21.2978 104.474 406.721 36.1616 278.449 430.686 PRESSAVG: 47494500 37.9764 53.9662 -15.4295 53.9662 -22.7175 -5.76843 -15.4295 -5.76843 8.60583 GPRESSAVG: 47494500 39.0613 54.9942 -14.1361 55.9754 -24.1532 -8.40698 -18.4202 -4.06709 8.71665 TIMING: 47494500 CPU: 81659, 0.00929807/step Wall: 81659, 0.00929807/step, 6.4712 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47494500 1924.8203 10450.5319 6905.7706 89.1041 -81752.7245 947.2111 0.0000 0.0000 24207.8869 -37227.3995 307.6370 -61435.2864 -37048.5443 310.2642 444.0800 463.9688 349972.7360 7.9549 7.8749 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 -846.899 476.276 268.029 476.276 -18.1104 -210.365 268.029 -210.365 -751.022 GPRESSURE: 47495000 -853.759 388.578 55.7461 304.015 -51.808 -268.241 45.0255 -318.053 -604.339 PRESSAVG: 47495000 -46.3928 3.7179 29.1144 3.7179 -9.15522 -25.5616 29.1144 -25.5616 11.5908 GPRESSAVG: 47495000 -45.1344 4.17102 28.0347 3.39125 -9.6314 -24.3838 29.0615 -26.5068 11.7129 TIMING: 47495000 CPU: 81663.7, 0.00940557/step Wall: 81663.7, 0.00940557/step, 6.54471 hours remaining, 3932.718750 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: 47495000 1920.5492 10438.3452 6859.7408 101.2399 -81321.9030 540.9102 0.0000 0.0000 24396.2087 -37064.9089 310.0302 -61461.1176 -36875.4739 309.6201 -538.6772 -503.3019 351050.1882 -14.6524 -14.3509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47495000 LDB: ============= START OF LOAD BALANCING ============== 81668.9 LDB: ============== END OF LOAD BALANCING =============== 81668.9 LDB: =============== DONE WITH MIGRATION ================ 81668.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81669.3 LDB: Largest compute 3084 load 0.048378 is 14.7% of average load 0.328730 LDB: Average compute 0.011217 is 3.4% of average load 0.328730 LDB: TIME 81669.3 LOAD: AVG 0.32873 MAX 0.352011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81669.3 LOAD: AVG 0.32873 MAX 0.352011 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81669.3 LOAD: AVG 0.32873 MAX 0.34656 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81669.3 LDB: =============== DONE WITH MIGRATION ================ 81669.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47495500 -434.047 -124.594 148.318 -124.594 -442.504 -113.31 148.318 -113.31 -324.919 GPRESSURE: 47495500 -267.039 -32.8757 8.61346 -131.07 -430.432 -151.203 1.09473 -129.068 -445.656 PRESSAVG: 47495500 -8.68376 9.20576 17.2681 9.20576 -21.0623 62.985 17.2681 62.985 -30.3655 GPRESSAVG: 47495500 -8.42598 5.68978 17.7784 12.2895 -20.7635 62.8438 15.5096 63.0044 -30.9825 TIMING: 47495500 CPU: 81668.3, 0.00925265/step Wall: 81668.3, 0.00925265/step, 6.43702 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47495500 1918.2056 10479.3471 6891.4903 93.1663 -81345.5436 584.0412 0.0000 0.0000 24381.0109 -36998.2822 309.8371 -61379.2931 -36830.4713 310.3714 -400.4900 -381.0421 351120.7264 -20.0372 -20.0573 PRESSURE: 47496000 131.511 142.359 397.185 142.359 -475.199 97.2792 397.185 97.2792 62.4361 GPRESSURE: 47496000 134.036 291.304 414.763 158.944 -550.124 196.291 363.435 128.024 181.209 PRESSAVG: 47496000 -27.3305 24.6198 13.7214 24.6198 39.9707 24.1036 13.7214 24.1036 -22.0263 GPRESSAVG: 47496000 -28.5107 26.5115 13.3787 22.2546 41.248 26.8819 14.3986 24.8051 -21.8637 TIMING: 47496000 CPU: 81672.9, 0.00920538/step Wall: 81672.9, 0.00920538/step, 6.40285 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47496000 1887.2787 10501.3084 6845.7354 91.1768 -81101.6225 441.6802 0.0000 0.0000 24462.6449 -36871.7981 310.8745 -61334.4430 -36693.2733 310.8703 -93.7508 -78.2928 350587.0094 -3.1287 -3.0421 PRESSURE: 47496500 -194.45 166.599 168.176 166.599 -287.282 -182.998 168.176 -182.998 -194.901 GPRESSURE: 47496500 -293.311 177.425 210.158 162.928 -211.91 -270.168 -40.4745 -63.4898 -157.368 PRESSAVG: 47496500 27.4698 51.9159 -28.3304 51.9159 -3.63153 -18.512 -28.3304 -18.512 -0.067032 GPRESSAVG: 47496500 25.4516 50.5268 -29.7186 52.3982 -1.02168 -19.1687 -26.3924 -17.8567 -1.78567 TIMING: 47496500 CPU: 81677.5, 0.00928375/step Wall: 81677.5, 0.00928375/step, 6.45608 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47496500 1918.5872 10529.3174 6832.4232 90.3769 -81486.7751 671.0099 0.0000 0.0000 24390.0439 -37055.0165 309.9519 -61445.0604 -36878.0576 310.1643 -225.5441 -220.8630 350855.2110 7.9238 7.5481 LDB: ============= START OF LOAD BALANCING ============== 81683.7 LDB: ============== END OF LOAD BALANCING =============== 81683.7 LDB: =============== DONE WITH MIGRATION ================ 81683.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81684 LDB: Largest compute 3084 load 0.045176 is 13.8% of average load 0.326224 LDB: Average compute 0.011184 is 3.4% of average load 0.326224 LDB: TIME 81684.1 LOAD: AVG 0.326224 MAX 0.350073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81684.1 LOAD: AVG 0.326224 MAX 0.350073 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81684.1 LOAD: AVG 0.326224 MAX 0.343938 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81684.1 LDB: =============== DONE WITH MIGRATION ================ 81684.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47497000 88.3232 -75.0518 172.585 -75.0518 189.417 -115.467 172.585 -115.467 -547.519 GPRESSURE: 47497000 142.585 -290.168 173.676 -94.4453 233.788 -183.496 107.427 -208.915 -621.109 PRESSAVG: 47497000 53.5685 42.3226 -31.6381 42.3226 -72.9197 23.3296 -31.6381 23.3296 -20.7433 GPRESSAVG: 47497000 54.1187 42.0572 -31.2608 43.5968 -73.7171 25.7724 -32.6866 21.6854 -21.3688 TIMING: 47497000 CPU: 81682.2, 0.00926589/step Wall: 81682.2, 0.00926589/step, 6.44237 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47497000 1915.6387 10414.4822 6903.6407 91.4373 -81472.7903 690.8118 0.0000 0.0000 24505.8420 -36950.9376 311.4234 -61456.7796 -36763.4196 310.9045 -89.9262 -81.5788 350018.0590 -13.3648 -13.6557 PRESSURE: 47497500 121.673 20.6912 177.96 20.6912 -97.7528 307.016 177.96 307.016 -309.286 GPRESSURE: 47497500 103.167 164.077 76.7875 18.1327 -32.2515 248.394 99.6277 226.644 -307.329 PRESSAVG: 47497500 55.4379 56.5611 -5.20599 56.5611 -49.374 43.6984 -5.20599 43.6984 -20.2246 GPRESSAVG: 47497500 56.7296 56.8518 -4.99643 57.5277 -49.6376 41.6624 -5.69792 43.5509 -20.9871 TIMING: 47497500 CPU: 81686.8, 0.00925489/step Wall: 81686.8, 0.00925489/step, 6.43343 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47497500 1951.4358 10575.4558 6882.7771 85.9703 -81398.4545 527.9231 0.0000 0.0000 24484.5791 -36890.3133 311.1532 -61374.8924 -36709.3272 311.6567 -95.1219 -78.8045 349572.7308 -4.7202 -4.6317 PRESSURE: 47498000 -148.76 103.404 -490.325 103.404 330.92 125.293 -490.325 125.293 166.69 GPRESSURE: 47498000 -97.4913 43.224 -249.96 319.311 259.965 177.506 -495.4 28.5482 211.745 PRESSAVG: 47498000 1.99188 65.0439 -31.9722 65.0439 -23.3442 8.72446 -31.9722 8.72446 8.72613 GPRESSAVG: 47498000 1.91411 65.6324 -33.2486 64.5869 -22.646 7.56426 -32.3149 5.90295 8.57504 TIMING: 47498000 CPU: 81691.4, 0.0092657/step Wall: 81691.4, 0.0092657/step, 6.43966 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47498000 1913.0795 10467.2467 6892.4622 88.4323 -81192.0289 509.2990 0.0000 0.0000 24327.3696 -36994.1395 309.1554 -61321.5091 -36813.8315 311.1387 116.2834 124.7396 350455.6341 -4.2087 -4.0523 PRESSURE: 47498500 -330.268 25.0442 69.8996 25.0442 -79.0821 -75.3249 69.8996 -75.3249 -373.794 GPRESSURE: 47498500 -354.662 16.7321 141.513 -35.424 6.02676 -195.03 -53.7424 92.0764 -413.471 PRESSAVG: 47498500 11.4829 -10.2332 -41.4093 -10.2332 -25.598 17.4865 -41.4093 17.4865 -3.24489 GPRESSAVG: 47498500 10.7868 -11.8006 -41.4388 -8.93282 -24.6417 15.3406 -42.2263 17.6087 -4.85975 TIMING: 47498500 CPU: 81696, 0.00925173/step Wall: 81696, 0.00925173/step, 6.42867 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47498500 1953.0128 10481.9066 6836.8630 90.2616 -81320.4617 689.0641 0.0000 0.0000 24381.1742 -36888.1794 309.8391 -61269.3536 -36705.7312 309.9705 -261.0480 -254.0356 352352.3987 -5.7867 -6.2382 LDB: ============= START OF LOAD BALANCING ============== 81698.5 LDB: ============== END OF LOAD BALANCING =============== 81698.5 LDB: =============== DONE WITH MIGRATION ================ 81698.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81698.9 LDB: Largest compute 3084 load 0.045858 is 14.0% of average load 0.328432 LDB: Average compute 0.011200 is 3.4% of average load 0.328432 LDB: TIME 81698.9 LOAD: AVG 0.328432 MAX 0.359967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81698.9 LOAD: AVG 0.328432 MAX 0.359967 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81698.9 LOAD: AVG 0.328432 MAX 0.345953 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81698.9 LDB: =============== DONE WITH MIGRATION ================ 81698.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47499000 580.824 -386.172 -333.034 -386.172 -198.544 -241.232 -333.034 -241.232 8.9473 GPRESSURE: 47499000 680.097 -242.498 -405.325 -233.542 -259.288 -281.447 -254.834 -192.559 81.0474 PRESSAVG: 47499000 -35.9794 -28.2603 -41.7058 -28.2603 -3.9197 54.9773 -41.7058 54.9773 4.4049 GPRESSAVG: 47499000 -36.3468 -26.7147 -43.8121 -30.2469 -3.54759 56.2688 -40.5552 55.5428 4.18861 TIMING: 47499000 CPU: 81700.7, 0.00921583/step Wall: 81700.7, 0.00921583/step, 6.40244 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47499000 1898.0955 10426.3785 6849.1467 92.1890 -81750.0890 896.4559 0.0000 0.0000 24573.3592 -37014.4642 312.2814 -61587.8234 -36839.9982 310.4557 130.4089 167.2854 350025.7575 -11.8314 -11.9019 PRESSURE: 47499500 -90.3652 -81.5578 -112.418 -81.5578 -75.4273 -243.707 -112.418 -243.707 -269.354 GPRESSURE: 47499500 -151.871 91.9545 -114.284 -64.4582 -62.9533 -322.983 -97.9946 -189.768 -251.515 PRESSAVG: 47499500 3.0596 1.60153 -33.8528 1.60153 42.9355 19.8395 -33.8528 19.8395 -3.68783 GPRESSAVG: 47499500 1.50948 -0.566575 -33.4155 3.07428 42.799 19.7883 -36.5454 20.392 -4.55298 TIMING: 47499500 CPU: 81705.2, 0.00919728/step Wall: 81705.2, 0.00919728/step, 6.38828 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47499500 1910.8046 10473.9113 6893.3178 95.7811 -81251.4549 399.0849 0.0000 0.0000 24289.4654 -37189.0898 308.6737 -61478.5552 -37009.7389 309.8798 -145.0490 -155.4464 350263.7203 14.1024 13.2518 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 -97.3199 107.525 33.9298 107.525 327.235 356.586 33.9298 356.586 -267.752 GPRESSURE: 47500000 -179.718 216.224 -107.947 99.3028 390.897 310.62 165.54 210.767 -235.887 PRESSAVG: 47500000 -15.2587 64.081 -14.4606 64.081 6.28442 19.5365 -14.4606 19.5365 32.4889 GPRESSAVG: 47500000 -14.4055 64.9414 -13.7819 64.2722 3.93476 19.6988 -10.624 17.083 31.7269 TIMING: 47500000 CPU: 81709.9, 0.00925091/step Wall: 81709.9, 0.00925091/step, 6.42425 hours remaining, 3932.718750 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: 47500000 1882.5694 10370.1419 6909.9689 73.1992 -81238.0422 470.8607 0.0000 0.0000 24375.6664 -37155.6357 309.7691 -61531.3022 -36977.1986 309.5498 -12.6123 -8.2360 350378.5744 7.8382 7.0854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500000 LDB: ============= START OF LOAD BALANCING ============== 81713.3 LDB: ============== END OF LOAD BALANCING =============== 81713.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81713.3 LDB: ============= START OF LOAD BALANCING ============== 81713.6 LDB: Largest compute 1084 load 0.045521 is 13.8% of average load 0.329401 LDB: Average compute 0.011252 is 3.4% of average load 0.329401 LDB: TIME 81713.6 LOAD: AVG 0.329401 MAX 0.358781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81713.6 LOAD: AVG 0.329401 MAX 0.358781 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81713.6 LOAD: AVG 0.329401 MAX 0.347182 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81713.6 LDB: =============== DONE WITH MIGRATION ================ 81713.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47500500 -180.156 242.759 73.4425 242.759 -73.5957 -131.247 73.4425 -131.247 -82.0786 GPRESSURE: 47500500 -67.4043 245.023 -63.0876 136.875 18.4164 -159.799 -30.4994 -96.5575 -143.033 PRESSAVG: 47500500 66.5287 29.0825 -0.118339 29.0825 -83.5785 -51.0984 -0.118339 -51.0984 -24.7742 GPRESSAVG: 47500500 64.4104 30.2794 -0.250217 27.8781 -83.9764 -51.5769 -0.372402 -53.6227 -25.7593 TIMING: 47500500 CPU: 81714.5, 0.00929393/step Wall: 81714.5, 0.00929393/step, 6.45283 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47500500 1880.9547 10503.5134 6849.2077 85.1305 -81445.7384 586.4280 0.0000 0.0000 24444.8275 -37095.6766 310.6480 -61540.5041 -36916.1632 309.6177 -111.9435 -64.0068 349780.2186 -13.9413 -15.1085 PRESSURE: 47501000 107.523 365.042 166.712 365.042 -87.5283 -347.134 166.712 -347.134 219.908 GPRESSURE: 47501000 159.182 203.964 148.785 352.72 -85.8631 -421.742 -37.2228 -464.049 185.784 PRESSAVG: 47501000 -60.4423 53.8532 28.1653 53.8532 -27.811 -0.53682 28.1653 -0.53682 -5.62054 GPRESSAVG: 47501000 -60.857 51.6543 30.5257 55.6262 -26.7957 -0.699972 27.496 0.00868039 -6.42442 TIMING: 47501000 CPU: 81719.2, 0.00926951/step Wall: 81719.2, 0.00926951/step, 6.43458 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47501000 1862.2773 10565.3915 6916.8040 94.9119 -81386.1941 670.4510 0.0000 0.0000 24290.4804 -36985.8781 308.6866 -61276.3585 -36818.2624 309.3435 79.9674 86.3675 351205.9994 -31.2913 -31.3591 PRESSURE: 47501500 -8.61921 -19.0531 72.1847 -19.0531 -65.3919 -502.145 72.1847 -502.145 0.99867 GPRESSURE: 47501500 85.5056 57.9191 -46.4101 -60.8083 -96.2759 -417.118 183.291 -437.202 -40.8829 PRESSAVG: 47501500 2.4005 51.2333 5.65892 51.2333 -25.6194 -38.1805 5.65892 -38.1805 -30.8804 GPRESSAVG: 47501500 4.36375 50.7814 3.26753 52.7797 -25.9012 -36.4817 7.61685 -38.9425 -30.5245 TIMING: 47501500 CPU: 81723.8, 0.00929357/step Wall: 81723.8, 0.00929357/step, 6.45 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47501500 1850.7560 10447.0198 6891.7771 92.6203 -81312.1047 621.0551 0.0000 0.0000 24396.9302 -37011.9462 310.0394 -61408.8764 -36834.2823 310.4040 -24.3375 -17.2177 350460.3525 -18.0331 -17.3540 LDB: ============= START OF LOAD BALANCING ============== 81728.1 LDB: ============== END OF LOAD BALANCING =============== 81728.1 LDB: =============== DONE WITH MIGRATION ================ 81728.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81728.5 LDB: Largest compute 1084 load 0.045257 is 13.7% of average load 0.330169 LDB: Average compute 0.011256 is 3.4% of average load 0.330169 LDB: TIME 81728.5 LOAD: AVG 0.330169 MAX 0.360959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81728.5 LOAD: AVG 0.330169 MAX 0.360959 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81728.5 LOAD: AVG 0.330169 MAX 0.347978 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81728.5 LDB: =============== DONE WITH MIGRATION ================ 81728.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47502000 -14.3311 149.879 282.198 149.879 -174.232 -304.178 282.198 -304.178 -560.941 GPRESSURE: 47502000 78.7981 66.4855 336.391 145.778 -279.084 -190.823 237.345 -286.869 -501.755 PRESSAVG: 47502000 29.0424 50.8605 7.46951 50.8605 42.6594 -64.1134 7.46951 -64.1134 -2.43781 GPRESSAVG: 47502000 28.8811 52.2516 5.98111 51.3326 42.9433 -64.5341 8.11177 -63.7134 -1.59147 TIMING: 47502000 CPU: 81728.5, 0.00930584/step Wall: 81728.5, 0.00930584/step, 6.45722 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47502000 1863.0263 10423.1526 6887.5117 95.5483 -81706.5650 829.6461 0.0000 0.0000 24478.0616 -37129.6183 311.0704 -61607.6799 -36947.9210 310.0149 -249.8347 -234.0138 350489.7818 23.0880 23.4110 PRESSURE: 47502500 -144.827 22.1315 97.0464 22.1315 114.514 270.614 97.0464 270.614 301.163 GPRESSURE: 47502500 28.2605 -12.9007 184.277 -69.4253 182.016 206.642 279.555 363.758 210.297 PRESSAVG: 47502500 23.6709 83.1496 63.3403 83.1496 18.5263 -43.8393 63.3403 -43.8393 -15.2534 GPRESSAVG: 47502500 23.8002 84.473 64.616 80.9572 17.9639 -42.8313 63.0125 -45.21 -15.03 TIMING: 47502500 CPU: 81733.1, 0.00922184/step Wall: 81733.1, 0.00922184/step, 6.39765 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47502500 1821.1378 10503.0270 6849.0818 96.1281 -81114.5655 667.3883 0.0000 0.0000 24301.6781 -36876.1244 308.8289 -61177.8025 -36707.8747 310.6782 90.2833 140.1913 351940.3805 8.9813 8.9114 PRESSURE: 47503000 -291.133 107.026 28.938 107.026 -211.573 69.7055 28.938 69.7055 365.274 GPRESSURE: 47503000 -183.028 172.536 69.7015 197.18 -173.742 96.1823 135.539 -0.487551 251.596 PRESSAVG: 47503000 -58.0566 -10.6069 50.4388 -10.6069 -30.1336 -23.9149 50.4388 -23.9149 -4.89101 GPRESSAVG: 47503000 -57.472 -11.9115 49.2286 -9.86676 -29.3107 -23.3457 50.7389 -23.5576 -5.6862 TIMING: 47503000 CPU: 81737.7, 0.00925102/step Wall: 81737.7, 0.00925102/step, 6.41661 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47503000 1965.9119 10388.3417 6866.4969 94.5249 -81121.1678 448.1105 0.0000 0.0000 24309.9534 -37047.8285 308.9341 -61357.7820 -36876.6741 311.3265 -45.8104 -35.0583 350690.5637 -31.0271 -30.8230 LDB: ============= START OF LOAD BALANCING ============== 81742.9 LDB: ============== END OF LOAD BALANCING =============== 81742.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81742.9 LDB: ============= START OF LOAD BALANCING ============== 81743.3 LDB: Largest compute 3084 load 0.047590 is 14.5% of average load 0.329260 LDB: Average compute 0.011206 is 3.4% of average load 0.329260 LDB: TIME 81743.3 LOAD: AVG 0.32926 MAX 0.356223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81743.3 LOAD: AVG 0.32926 MAX 0.356223 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81743.3 LOAD: AVG 0.32926 MAX 0.346514 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81743.3 LDB: =============== DONE WITH MIGRATION ================ 81743.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47503500 -132.066 66.6971 -306.377 66.6971 -810.287 -543.556 -306.377 -543.556 80.2463 GPRESSURE: 47503500 -216.65 34.5688 -197.552 -67.0721 -719.958 -435.429 -346.098 -544.451 126.704 PRESSAVG: 47503500 -51.1798 19.5961 65.3607 19.5961 33.8881 -18.5438 65.3607 -18.5438 -24.67 GPRESSAVG: 47503500 -51.5164 18.1052 66.7891 18.4676 33.0095 -20.6589 64.479 -18.7362 -26.025 TIMING: 47503500 CPU: 81742.3, 0.00924579/step Wall: 81742.3, 0.00924578/step, 6.41169 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47503500 1912.1976 10461.8433 6884.6890 91.4241 -81398.7699 641.8134 0.0000 0.0000 24278.3518 -37128.4505 308.5325 -61406.8024 -36956.0662 309.8765 -287.3689 -269.9676 351499.9307 -13.9872 -14.8440 PRESSURE: 47504000 -146.49 666.681 -60.3458 666.681 -121.548 123.419 -60.3458 123.419 161.004 GPRESSURE: 47504000 -24.9152 529.895 -74.368 548.655 -148.237 133.525 -31.3735 232.38 161.335 PRESSAVG: 47504000 27.215 33.8602 64.4237 33.8602 11.3433 -10.6399 64.4237 -10.6399 10.0051 GPRESSAVG: 47504000 27.6588 35.7563 64.4892 33.2645 13.5856 -10.5753 62.2555 -12.3803 9.65757 TIMING: 47504000 CPU: 81746.9, 0.00924004/step Wall: 81746.9, 0.00924005/step, 6.40643 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47504000 1934.6938 10440.1101 6882.8381 82.9893 -81446.9499 842.3048 0.0000 0.0000 24378.9360 -36885.0779 309.8107 -61264.0139 -36716.4442 310.6462 -35.6782 -3.9392 350230.8242 16.1878 16.9673 PRESSURE: 47504500 -574.673 -32.9388 177.306 -32.9388 -671.922 -498.003 177.306 -498.003 -250.553 GPRESSURE: 47504500 -553.603 -67.8517 177.004 -110.601 -687.205 -441.459 143.84 -412.621 -222.745 PRESSAVG: 47504500 6.23373 -15.5561 77.1891 -15.5561 1.42943 12.9855 77.1891 12.9855 -12.8439 GPRESSAVG: 47504500 3.95878 -16.469 74.4838 -16.2847 0.816349 12.3537 77.9518 12.4974 -12.5493 TIMING: 47504500 CPU: 81751.6, 0.00922944/step Wall: 81751.6, 0.00922944/step, 6.3978 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47504500 1894.5601 10334.4982 6874.0757 84.1570 -81427.3786 446.0186 0.0000 0.0000 24708.9118 -37085.1571 314.0041 -61794.0690 -36898.3087 310.9758 -499.0492 -487.8509 350308.6770 -1.7269 -2.5914 LDB: ============= START OF LOAD BALANCING ============== 81757.7 LDB: ============== END OF LOAD BALANCING =============== 81757.7 LDB: =============== DONE WITH MIGRATION ================ 81757.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81758.1 LDB: Largest compute 3084 load 0.044308 is 13.5% of average load 0.328815 LDB: Average compute 0.011221 is 3.4% of average load 0.328815 LDB: TIME 81758.1 LOAD: AVG 0.328815 MAX 0.352739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81758.1 LOAD: AVG 0.328815 MAX 0.352739 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81758.1 LOAD: AVG 0.328815 MAX 0.346338 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81758.1 LDB: =============== DONE WITH MIGRATION ================ 81758.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47505000 WRITING COORDINATES TO RESTART FILE AT STEP 47505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47505000 -307.107 191.049 411.745 191.049 -170.237 428.656 411.745 428.656 -312.955 GPRESSURE: 47505000 -308.375 130.288 298.658 169.378 -133.607 445.446 222.297 346.993 -345.624 PRESSAVG: 47505000 -44.4793 -32.7527 54.4159 -32.7527 31.5155 4.15827 54.4159 4.15827 -26.2152 GPRESSAVG: 47505000 -44.812 -31.5921 54.7941 -32.8397 32.323 4.15654 53.7721 5.59664 -27.2836 TIMING: 47505000 CPU: 81756.2, 0.00930824/step Wall: 81756.2, 0.00930824/step, 6.45112 hours remaining, 3932.718750 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: 47505000 1900.2686 10463.6526 6891.8101 91.4802 -81662.1973 762.2500 0.0000 0.0000 24376.6417 -37176.0941 309.7815 -61552.7358 -36993.1650 310.1561 -263.4330 -262.5356 350452.3072 -13.0597 -13.2576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47505000 PRESSURE: 47505500 -545.231 -290.259 4.14999 -290.259 -174.127 54.6848 4.14999 54.6848 -470.159 GPRESSURE: 47505500 -563.06 -178.613 -116.839 -282.758 -93.5215 39.271 20.3957 64.7289 -401.3 PRESSAVG: 47505500 1.27654 -12.4621 18.8804 -12.4621 -13.9697 28.6898 18.8804 28.6898 -0.978492 GPRESSAVG: 47505500 2.28589 -13.6137 17.9326 -13.2777 -14.0358 29.6322 19.3444 28.2588 -0.856924 TIMING: 47505500 CPU: 81760.8, 0.00927131/step Wall: 81760.8, 0.00927131/step, 6.42424 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47505500 1976.3370 10464.3421 6847.3467 86.2789 -81570.7920 691.5872 0.0000 0.0000 24621.2886 -36883.6115 312.8905 -61504.9001 -36699.3054 309.9438 -396.5054 -352.6271 350976.3110 -4.5572 -4.2023 PRESSURE: 47506000 40.3407 -287.545 -271.629 -287.545 -11.6126 -113.4 -271.629 -113.4 160.792 GPRESSURE: 47506000 152.576 -278.902 -224.981 -174.343 -10.2909 31.2468 -331.087 -63.103 98.9332 PRESSAVG: 47506000 -52.2297 -38.9852 44.4735 -38.9852 45.9269 48.6271 44.4735 48.6271 37.8622 GPRESSAVG: 47506000 -51.3944 -37.8708 45.1075 -39.1051 46.3951 48.3118 45.433 49.1733 38.4517 TIMING: 47506000 CPU: 81765.5, 0.00929528/step Wall: 81765.5, 0.00929528/step, 6.43957 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47506000 1905.3004 10442.4639 6888.0513 100.5704 -81307.4118 541.5818 0.0000 0.0000 24354.0117 -37075.4324 309.4939 -61429.4440 -36894.4367 310.5618 63.1733 80.4060 351148.2545 10.5198 11.1508 PRESSURE: 47506500 -102.8 27.8077 -8.93884 27.8077 136.387 483.67 -8.93884 483.67 -22.3277 GPRESSURE: 47506500 -97.7493 -0.562004 -17.9558 85.1977 130.902 296.268 -65.6523 523.435 23.7912 PRESSAVG: 47506500 -74.3337 -39.1515 -4.9332 -39.1515 104.805 18.6485 -4.9332 18.6485 2.93271 GPRESSAVG: 47506500 -73.6206 -40.1284 -6.24709 -40.6282 106.462 20.4 -4.69377 18.4229 2.3174 TIMING: 47506500 CPU: 81770.1, 0.00924091/step Wall: 81770.1, 0.00924091/step, 6.40061 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47506500 1916.1336 10574.4526 6876.9242 91.2042 -81499.4294 598.4296 0.0000 0.0000 24327.0864 -37115.1988 309.1518 -61442.2852 -36940.5960 310.1206 3.7531 18.9814 350212.1937 11.1345 11.7195 LDB: ============= START OF LOAD BALANCING ============== 81772.6 LDB: ============== END OF LOAD BALANCING =============== 81772.6 LDB: =============== DONE WITH MIGRATION ================ 81772.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81772.9 LDB: Largest compute 3083 load 0.045827 is 13.9% of average load 0.328762 LDB: Average compute 0.011241 is 3.4% of average load 0.328762 LDB: TIME 81772.9 LOAD: AVG 0.328762 MAX 0.354338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81772.9 LOAD: AVG 0.328762 MAX 0.354338 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81772.9 LOAD: AVG 0.328762 MAX 0.346364 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81772.9 LDB: =============== DONE WITH MIGRATION ================ 81773 Info: useSync: 1 useProxySync: 0 PRESSURE: 47507000 -142.038 -150.311 106.506 -150.311 61.1094 -198.423 106.506 -198.423 -413.615 GPRESSURE: 47507000 87.5349 -108.586 53.8188 122.069 49.7557 -224.973 7.95336 -19.9804 -486.06 PRESSAVG: 47507000 -11.3247 -8.0997 60.5456 -8.0997 41.8715 -25.678 60.5456 -25.678 9.59687 GPRESSAVG: 47507000 -12.069 -7.55388 59.2006 -7.97203 40.5073 -25.7718 61.0055 -27.2 9.4103 TIMING: 47507000 CPU: 81774.8, 0.00929129/step Wall: 81774.8, 0.00929129/step, 6.43422 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47507000 1923.5669 10522.6491 6883.0686 86.9710 -81491.8814 712.5253 0.0000 0.0000 24266.0576 -37097.0428 308.3762 -61363.1004 -36918.9411 309.9565 -164.8479 -116.2566 349855.1010 13.3812 12.6162 PRESSURE: 47507500 -216.714 -239.903 -159.076 -239.903 -269.093 -202.458 -159.076 -202.458 138.695 GPRESSURE: 47507500 -145.888 -157.707 -91.011 -147.833 -229.942 -65.6285 -76.4873 -100.261 123.462 PRESSAVG: 47507500 -15.1705 13.7345 25.2919 13.7345 -45.4349 -36.4723 25.2919 -36.4723 8.73853 GPRESSAVG: 47507500 -15.5448 13.1948 26.5656 12.9688 -46.0268 -38.4235 22.884 -32.8044 8.09553 TIMING: 47507500 CPU: 81779.4, 0.00929707/step Wall: 81779.4, 0.00929707/step, 6.43693 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47507500 1949.1055 10618.7333 6862.7469 95.9173 -81840.9651 891.4123 0.0000 0.0000 24229.8372 -37193.2126 307.9159 -61423.0498 -37013.2099 310.1518 -115.7039 -84.1226 350504.8492 -17.2889 -17.8254 PRESSURE: 47508000 -510.856 452.533 157.225 452.533 -65.6277 122.089 157.225 122.089 -371.099 GPRESSURE: 47508000 -393.088 279.951 245.179 387.476 -184.119 198.336 65.8783 100.171 -350.544 PRESSAVG: 47508000 -19.4658 42.3978 -21.5812 42.3978 28.5795 24.6661 -21.5812 24.6661 10.1364 GPRESSAVG: 47508000 -19.436 43.3 -21.0712 42.22 28.3316 26.3837 -22.4452 22.4922 11.5666 TIMING: 47508000 CPU: 81784, 0.00924188/step Wall: 81784, 0.00924188/step, 6.39744 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47508000 1892.5255 10327.5226 6873.8024 98.4154 -81834.1590 809.4904 0.0000 0.0000 24482.0628 -37350.3399 311.1212 -61832.4027 -37166.9078 309.3038 -315.8608 -309.2503 351055.1133 6.4167 6.8208 LDB: ============= START OF LOAD BALANCING ============== 81787.4 LDB: ============== END OF LOAD BALANCING =============== 81787.4 LDB: =============== DONE WITH MIGRATION ================ 81787.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81787.8 LDB: Largest compute 454 load 0.045282 is 13.8% of average load 0.327827 LDB: Average compute 0.011220 is 3.4% of average load 0.327827 LDB: TIME 81787.8 LOAD: AVG 0.327827 MAX 0.360224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81787.8 LOAD: AVG 0.327827 MAX 0.360224 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81787.8 LOAD: AVG 0.327827 MAX 0.34527 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81787.8 LDB: =============== DONE WITH MIGRATION ================ 81787.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47508500 -89.9197 -216.711 31.0469 -216.711 -109.123 242.879 31.0469 242.879 -160.029 GPRESSURE: 47508500 -107.424 -210.019 -102.442 -280.876 3.91862 243.632 119.53 276.697 -178.982 PRESSAVG: 47508500 -40.0412 66.8137 -0.971848 66.8137 -19.0031 -55.4605 -0.971848 -55.4605 28.4562 GPRESSAVG: 47508500 -40.2399 69.5425 -2.22009 66.1234 -18.714 -57.2113 -0.0939795 -55.6341 28.8647 TIMING: 47508500 CPU: 81788.7, 0.00930961/step Wall: 81788.7, 0.00930961/step, 6.44303 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47508500 1951.0024 10476.1158 6848.9912 95.3775 -81589.6343 643.2010 0.0000 0.0000 24603.5350 -36971.4115 312.6649 -61574.9465 -36799.0519 309.5678 -119.6908 -94.1625 348317.7842 -10.1960 -10.0298 PRESSURE: 47509000 190.259 -43.6124 -116.95 -43.6124 -293.015 10.0969 -116.95 10.0969 -321.377 GPRESSURE: 47509000 213.952 -91.9167 -171.767 -1.67338 -296.525 -99.0959 -154.974 15.1328 -300.628 PRESSAVG: 47509000 21.497 75.3821 24.179 75.3821 12.7983 -0.93056 24.179 -0.93056 47.7113 GPRESSAVG: 47509000 21.6584 73.8701 23.0731 75.3691 10.3183 -0.558721 23.6487 -1.50853 48.0012 TIMING: 47509000 CPU: 81793.3, 0.00930685/step Wall: 81793.3, 0.00930685/step, 6.43982 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47509000 1866.7587 10469.4220 6866.6481 86.9839 -81421.3310 454.5248 0.0000 0.0000 24457.1474 -37219.8461 310.8046 -61676.9935 -37039.3839 310.6995 -141.3774 -127.7337 348729.7658 27.3356 26.6593 PRESSURE: 47509500 201.632 -76.6988 184.973 -76.6988 -386.206 -89.9401 184.973 -89.9401 206.235 GPRESSURE: 47509500 295.985 121.248 106.208 -93.8593 -314.628 -102.221 40.6939 -173.855 129.472 PRESSAVG: 47509500 -114.895 59.378 19.494 59.378 47.8543 -19.2309 19.494 -19.2309 -5.66479 GPRESSAVG: 47509500 -115.841 57.7053 19.4721 60.6777 50.8294 -21.217 21.6239 -18.5655 -4.39721 TIMING: 47509500 CPU: 81798, 0.00937356/step Wall: 81798, 0.00937356/step, 6.48468 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47509500 1909.9396 10487.4548 6900.3999 84.6962 -81921.3543 818.5672 0.0000 0.0000 24481.4927 -37238.8039 311.1140 -61720.2966 -37063.0789 310.6484 7.2202 36.9433 349605.0330 -24.2353 -23.1364 LDB: ============= START OF LOAD BALANCING ============== 81802.4 LDB: ============== END OF LOAD BALANCING =============== 81802.4 LDB: =============== DONE WITH MIGRATION ================ 81802.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81802.7 LDB: Largest compute 3084 load 0.044327 is 13.4% of average load 0.330102 LDB: Average compute 0.011222 is 3.4% of average load 0.330102 LDB: TIME 81802.7 LOAD: AVG 0.330102 MAX 0.36441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81802.7 LOAD: AVG 0.330102 MAX 0.36441 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81802.7 LOAD: AVG 0.330102 MAX 0.34794 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81802.8 LDB: =============== DONE WITH MIGRATION ================ 81802.8 Info: useSync: 1 useProxySync: 0 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 142.366 -51.948 -257.914 -51.948 357.208 194.548 -257.914 194.548 506.698 GPRESSURE: 47510000 376.015 44.9716 -159.104 43.6645 208.886 87.0884 -134.14 252.625 437.841 PRESSAVG: 47510000 -0.832153 -2.35059 17.7117 -2.35059 35.6078 51.7213 17.7117 51.7213 7.73411 GPRESSAVG: 47510000 -1.51059 -1.8887 17.2689 -3.83033 35.1057 52.9361 17.2944 48.8867 7.29549 TIMING: 47510000 CPU: 81802.7, 0.00940069/step Wall: 81802.7, 0.00940069/step, 6.50215 hours remaining, 3932.718750 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: 47510000 1881.0763 10382.7785 6828.6588 77.5326 -81359.5757 482.1409 0.0000 0.0000 24405.2990 -37302.0896 310.1457 -61707.3886 -37130.9766 309.8781 335.4243 340.9140 348731.7418 14.1699 13.6302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47510000 PRESSURE: 47510500 599.068 29.3684 -50.4567 29.3684 162.963 300.15 -50.4567 300.15 300.917 GPRESSURE: 47510500 675.422 -91.1999 -70.7814 -12.4526 264.652 419.937 -54.0434 146.957 272.615 PRESSAVG: 47510500 -18.8336 -5.69198 27.1412 -5.69198 49.2882 26.8266 27.1412 26.8266 20.658 GPRESSAVG: 47510500 -19.8996 -6.71032 27.24 -6.85782 49.1358 25.9526 26.7748 27.5399 21.6347 TIMING: 47510500 CPU: 81807.4, 0.00931691/step Wall: 81807.4, 0.00931691/step, 6.4429 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47510500 1892.3111 10456.9083 6880.1383 94.5391 -81674.9448 619.3571 0.0000 0.0000 24447.2647 -37284.4262 310.6790 -61731.6909 -37101.5334 308.9929 354.3159 404.2297 349382.8651 17.0375 16.9570 PRESSURE: 47511000 -537.768 121.229 169.537 121.229 -518.495 -304.755 169.537 -304.755 384.349 GPRESSURE: 47511000 -322.258 97.4675 333.974 43.3432 -571.371 -371.77 -10.8449 -43.0407 287.782 PRESSAVG: 47511000 -45.5091 42.0835 -57.1214 42.0835 24.0604 84.0358 -57.1214 84.0358 15.4726 GPRESSAVG: 47511000 -46.3225 42.6637 -58.6959 41.4404 25.2704 85.414 -55.6663 84.0714 16.5415 TIMING: 47511000 CPU: 81812.1, 0.00946548/step Wall: 81812.1, 0.00946548/step, 6.54433 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47511000 1915.7743 10450.3615 6848.6336 87.8163 -81451.9722 528.9197 0.0000 0.0000 24454.0552 -37166.4116 310.7653 -61620.4668 -36982.8067 310.2320 -223.9714 -201.9489 349926.2809 -1.9920 -1.5035 LDB: ============= START OF LOAD BALANCING ============== 81817.4 LDB: ============== END OF LOAD BALANCING =============== 81817.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81817.4 LDB: ============= START OF LOAD BALANCING ============== 81817.8 LDB: Largest compute 1084 load 0.045310 is 13.7% of average load 0.329853 LDB: Average compute 0.011245 is 3.4% of average load 0.329853 LDB: TIME 81817.8 LOAD: AVG 0.329853 MAX 0.360464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81817.8 LOAD: AVG 0.329853 MAX 0.360464 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81817.8 LOAD: AVG 0.329853 MAX 0.347552 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81817.8 LDB: =============== DONE WITH MIGRATION ================ 81817.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47511500 578.773 38.7186 339.301 38.7186 431.487 234.748 339.301 234.748 343.977 GPRESSURE: 47511500 469.534 -14.9224 314.552 4.38049 497.943 112.256 269.579 203.051 395.175 PRESSAVG: 47511500 -11.2394 -11.8388 26.3914 -11.8388 62.5527 38.2654 26.3914 38.2654 28.6268 GPRESSAVG: 47511500 -11.596 -11.2523 26.4636 -11.24 62.4153 37.7382 26.5988 38.1079 29.6403 TIMING: 47511500 CPU: 81816.8, 0.00936661/step Wall: 81816.8, 0.00936661/step, 6.47467 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47511500 1840.6461 10439.0745 6898.1955 88.9227 -81485.1966 692.5252 0.0000 0.0000 24498.3691 -37027.4634 311.3285 -61525.8325 -36860.2416 310.7681 451.4124 454.2172 348662.0310 26.6467 26.8198 PRESSURE: 47512000 -529.427 -250.899 70.9157 -250.899 21.5843 -71.6398 70.9157 -71.6398 -160.543 GPRESSURE: 47512000 -422.613 -227.832 42.5804 -171.34 -80.5053 -55.6213 63.8965 18.4484 -121.129 PRESSAVG: 47512000 -27.0954 -55.1458 40.8529 -55.1458 -2.11553 27.2866 40.8529 27.2866 -22.7942 GPRESSAVG: 47512000 -27.1366 -56.6827 41.8201 -53.5545 -4.59967 26.9014 40.3259 26.5147 -21.9072 TIMING: 47512000 CPU: 81821.5, 0.00934529/step Wall: 81821.5, 0.00934529/step, 6.45864 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47512000 1898.8147 10473.4243 6828.0296 83.6645 -81296.1525 561.8500 0.0000 0.0000 24396.9671 -37053.4022 310.0398 -61450.3693 -36875.1731 311.1687 -222.7951 -208.0824 351549.6261 -17.3350 -17.8812 PRESSURE: 47512500 -191.595 19.4936 -11.7831 19.4936 508.226 267.826 -11.7831 267.826 372.169 GPRESSURE: 47512500 -142.648 119.174 -32.4583 -41.9929 608.562 133.699 24.8764 214.862 384.537 PRESSAVG: 47512500 -22.8351 15.9186 -24.4414 15.9186 15.9727 -6.32407 -24.4414 -6.32407 30.0137 GPRESSAVG: 47512500 -20.319 13.4355 -24.9216 15.7266 15.9976 -5.99783 -25.2253 -8.59953 30.2967 TIMING: 47512500 CPU: 81826.1, 0.00933881/step Wall: 81826.1, 0.00933881/step, 6.45286 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47512500 1968.6819 10398.6934 6819.5406 98.6985 -81459.4279 809.0647 0.0000 0.0000 24271.7331 -37093.0157 308.4483 -61364.7488 -36912.5074 309.8368 229.6000 283.4838 350444.8891 7.7171 8.6584 LDB: ============= START OF LOAD BALANCING ============== 81832.3 LDB: ============== END OF LOAD BALANCING =============== 81832.3 LDB: =============== DONE WITH MIGRATION ================ 81832.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81832.7 LDB: Largest compute 3084 load 0.046864 is 14.2% of average load 0.329000 LDB: Average compute 0.011180 is 3.4% of average load 0.329000 LDB: TIME 81832.7 LOAD: AVG 0.329 MAX 0.36263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81832.7 LOAD: AVG 0.329 MAX 0.36263 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81832.7 LOAD: AVG 0.329 MAX 0.346793 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81832.7 LDB: =============== DONE WITH MIGRATION ================ 81832.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47513000 -922.824 433.239 448.083 433.239 -871.791 -128.705 448.083 -128.705 114.228 GPRESSURE: 47513000 -803.946 249.685 333.546 408.511 -781.762 -83.75 435.164 68.9681 11.0567 PRESSAVG: 47513000 19.4581 29.4483 -28.1584 29.4483 -1.18609 34.1795 -28.1584 34.1795 -20.5827 GPRESSAVG: 47513000 17.8568 31.4898 -27.5314 29.9226 -1.70137 33.954 -29.9744 35.1781 -19.217 TIMING: 47513000 CPU: 81830.8, 0.00934734/step Wall: 81830.8, 0.00934734/step, 6.45745 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47513000 1917.1576 10397.7065 6895.2641 85.4876 -81533.2958 610.5507 0.0000 0.0000 24528.8244 -37098.3049 311.7155 -61627.1294 -36916.8023 310.8131 -560.1290 -524.8838 352504.2733 -0.7702 -1.0205 PRESSURE: 47513500 165.963 189.362 -173.272 189.362 678.581 -132.287 -173.272 -132.287 -240.796 GPRESSURE: 47513500 303.195 150.55 -142.446 -24.9857 484.124 -153.183 -85.9961 -74.3599 -137.852 PRESSAVG: 47513500 -53.7666 -1.68858 -6.36893 -1.68858 -8.90975 37.1561 -6.36893 37.1561 -22.4811 GPRESSAVG: 47513500 -54.0132 -1.19247 -6.06466 -0.877932 -8.43 35.6028 -4.8588 39.2088 -23.6268 TIMING: 47513500 CPU: 81835.4, 0.009229/step Wall: 81835.4, 0.009229/step, 6.37442 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47513500 1945.8213 10467.6972 6882.9749 92.9528 -81237.8205 539.5683 0.0000 0.0000 24446.7051 -36862.1008 310.6719 -61308.8060 -36676.3608 310.8583 201.2495 216.4891 351036.3804 -28.3858 -28.6900 PRESSURE: 47514000 116.085 155.139 159.674 155.139 -475.958 -327.382 159.674 -327.382 -249.814 GPRESSURE: 47514000 -13.0867 112.661 -29.5494 259.369 -290.142 -393.829 249.453 -175.833 -230.663 PRESSAVG: 47514000 53.7691 4.24746 -46.5959 4.24746 -56.3458 2.64218 -46.5959 2.64218 -5.30362 GPRESSAVG: 47514000 53.623 3.60926 -48.697 5.61607 -56.074 1.05153 -46.8612 2.20643 -3.59177 TIMING: 47514000 CPU: 81840, 0.00922444/step Wall: 81840, 0.00922444/step, 6.36999 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47514000 1954.5543 10522.6026 6915.7813 89.2896 -81259.3862 457.8616 0.0000 0.0000 24304.9463 -37014.3505 308.8704 -61319.2968 -36845.2808 310.4190 -203.2290 -177.9638 349234.2430 -2.6268 -2.0143 PRESSURE: 47514500 712.061 -181.539 176.233 -181.539 851.129 66.7163 176.233 66.7163 140.065 GPRESSURE: 47514500 691.888 -61.5543 189.654 -213.569 912.227 253.078 222.367 126.333 58.9565 PRESSAVG: 47514500 9.37963 -54.376 35.5825 -54.376 -12.5984 7.52818 35.5825 7.52818 -0.481287 GPRESSAVG: 47514500 10.3961 -53.3653 35.0536 -53.634 -11.1859 8.24162 36.4174 7.23184 0.0836646 TIMING: 47514500 CPU: 81844.7, 0.00925603/step Wall: 81844.7, 0.00925603/step, 6.39051 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47514500 1929.1204 10394.3868 6908.3233 86.3306 -81676.9932 707.6152 0.0000 0.0000 24607.9228 -37043.2940 312.7207 -61651.2169 -36864.1849 310.2065 567.7518 554.3570 348057.2690 -1.2333 -0.2354 LDB: ============= START OF LOAD BALANCING ============== 81847.1 LDB: ============== END OF LOAD BALANCING =============== 81847.1 LDB: =============== DONE WITH MIGRATION ================ 81847.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81847.5 LDB: Largest compute 3084 load 0.048806 is 14.8% of average load 0.330505 LDB: Average compute 0.011280 is 3.4% of average load 0.330505 LDB: TIME 81847.5 LOAD: AVG 0.330505 MAX 0.353685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81847.5 LOAD: AVG 0.330505 MAX 0.353685 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81847.5 LOAD: AVG 0.330505 MAX 0.348282 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81847.5 LDB: =============== DONE WITH MIGRATION ================ 81847.5 Info: useSync: 1 useProxySync: 0 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 395.304 25.4948 385.033 25.4948 560.327 217.595 385.033 217.595 662.582 GPRESSURE: 47515000 419.724 -36.5238 374.261 -8.90172 663.129 57.5691 275.539 186.905 556.146 PRESSAVG: 47515000 15.2719 -11.9769 -47.8943 -11.9769 -0.194614 19.7043 -47.8943 19.7043 7.1556 GPRESSAVG: 47515000 16.4594 -11.8633 -47.3674 -12.2125 -1.14156 20.9626 -50.254 20.9691 6.7667 TIMING: 47515000 CPU: 81849.3, 0.00932196/step Wall: 81849.3, 0.00932196/step, 6.43474 hours remaining, 3932.718750 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: 47515000 1877.6717 10366.7020 6925.0929 82.6563 -81623.5985 701.0130 0.0000 0.0000 24716.5138 -36953.9487 314.1007 -61670.4625 -36761.4078 310.8437 539.4044 546.3331 347666.4948 7.4109 7.3615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47515000 PRESSURE: 47515500 -531.476 -206.405 -84.8787 -206.405 -553.067 79.5398 -84.8787 79.5398 -226.53 GPRESSURE: 47515500 -482.147 107.755 -77.1802 -208.195 -363.304 32.591 -102.355 38.8689 -374.458 PRESSAVG: 47515500 49.7916 25.2482 -43.8762 25.2482 -10.4306 -11.028 -43.8762 -11.028 8.41346 GPRESSAVG: 47515500 49.227 26.7176 -45.9803 22.4681 -10.4015 -11.4849 -42.4157 -10.418 9.92362 TIMING: 47515500 CPU: 81854, 0.00926047/step Wall: 81854, 0.00926047/step, 6.39101 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47515500 1937.0354 10478.2857 6845.4059 85.1365 -81564.4192 636.9368 0.0000 0.0000 24425.7646 -37155.8543 310.4058 -61581.6189 -36977.0866 310.8143 -437.0243 -406.6362 349404.5557 15.9248 16.2497 PRESSURE: 47516000 305.6 299.525 -105.719 299.525 868.77 -213.232 -105.719 -213.232 286.86 GPRESSURE: 47516000 266.522 593.124 8.76144 330.11 898.954 -190.49 71.3502 -29.7011 341.79 PRESSAVG: 47516000 -2.02496 37.7207 -54.4765 37.7207 -12.8097 81.0642 -54.4765 81.0642 26.2378 GPRESSAVG: 47516000 -2.15517 35.8234 -53.7302 39.6618 -11.8783 80.3042 -56.462 80.0962 24.6728 TIMING: 47516000 CPU: 81858.6, 0.00928436/step Wall: 81858.6, 0.00928436/step, 6.40621 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47516000 1875.7728 10391.2185 6809.0249 87.3388 -81712.4839 732.1036 0.0000 0.0000 24269.1834 -37547.8419 308.4159 -61817.0254 -37370.5464 308.9766 487.0764 502.4217 348102.4260 3.8010 3.5465 LDB: ============= START OF LOAD BALANCING ============== 81862 LDB: ============== END OF LOAD BALANCING =============== 81862 LDB: =============== DONE WITH MIGRATION ================ 81862 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81862.4 LDB: Largest compute 3084 load 0.045869 is 13.9% of average load 0.330068 LDB: Average compute 0.011256 is 3.4% of average load 0.330068 LDB: TIME 81862.4 LOAD: AVG 0.330068 MAX 0.360502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81862.4 LOAD: AVG 0.330068 MAX 0.360502 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81862.4 LOAD: AVG 0.330068 MAX 0.34714 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81862.4 LDB: =============== DONE WITH MIGRATION ================ 81862.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47516500 329.449 32.5005 -180.057 32.5005 172.194 555.255 -180.057 555.255 138.471 GPRESSURE: 47516500 401.621 -14.3991 -269.785 -303.163 140.675 315.568 -135.348 603.931 64.2849 PRESSAVG: 47516500 2.63057 59.2762 -73.4057 59.2762 47.038 44.8769 -73.4057 44.8769 10.0944 GPRESSAVG: 47516500 1.22079 57.7474 -74.3512 58.3419 48.7783 44.7133 -72.7251 44.9542 8.61282 TIMING: 47516500 CPU: 81863.2, 0.00930299/step Wall: 81863.2, 0.009303/step, 6.41778 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47516500 1940.0926 10372.4223 6844.2458 93.0813 -81696.9265 769.1251 0.0000 0.0000 24272.2838 -37405.6756 308.4553 -61677.9594 -37217.4033 308.9366 213.3715 202.1936 348214.5049 19.9210 19.5373 PRESSURE: 47517000 -269.343 -108.091 24.1046 -108.091 94.5914 -30.21 24.1046 -30.21 -46.9721 GPRESSURE: 47517000 -120.156 95.7113 72.9917 -69.0942 68.1197 -54.5582 10.4442 -39.81 -105.198 PRESSAVG: 47517000 -43.2018 32.8069 20.772 32.8069 9.52144 8.10825 20.772 8.10825 22.2263 GPRESSAVG: 47517000 -43.6166 34.7305 21.5247 33.1129 7.93207 8.98665 22.0544 7.71826 23.5372 TIMING: 47517000 CPU: 81867.9, 0.00927115/step Wall: 81867.9, 0.00927115/step, 6.39452 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47517000 1876.2360 10456.3166 6849.7833 88.2940 -81429.1465 549.1756 0.0000 0.0000 24240.9592 -37368.3818 308.0573 -61609.3410 -37191.5542 309.0495 -73.9080 -52.4116 349234.4268 -3.8180 -4.0491 PRESSURE: 47517500 -670.867 -438.594 -175.532 -438.594 -485.5 163.595 -175.532 163.595 -77.6649 GPRESSURE: 47517500 -518.594 -425.502 -122.336 -297.127 -511.23 149.402 -147.061 342.759 -180.43 PRESSAVG: 47517500 21.9891 -19.7119 -25.7476 -19.7119 13.8481 5.18235 -25.7476 5.18235 26.7115 GPRESSAVG: 47517500 21.7003 -21.7478 -24.8952 -18.3917 12.5206 5.77019 -26.8491 5.63757 25.6301 TIMING: 47517500 CPU: 81872.5, 0.00921793/step Wall: 81872.5, 0.00921793/step, 6.35653 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47517500 1911.8241 10487.4297 6859.2496 74.8431 -81420.3732 561.6906 0.0000 0.0000 24240.1460 -37285.1902 308.0469 -61525.3362 -37103.9648 309.2636 -411.3442 -403.4180 349581.0738 20.8496 19.9503 LDB: ============= START OF LOAD BALANCING ============== 81876.8 LDB: ============== END OF LOAD BALANCING =============== 81876.8 LDB: =============== DONE WITH MIGRATION ================ 81876.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81877.2 LDB: Largest compute 3083 load 0.042712 is 13.0% of average load 0.329636 LDB: Average compute 0.011258 is 3.4% of average load 0.329636 LDB: TIME 81877.2 LOAD: AVG 0.329636 MAX 0.355776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81877.2 LOAD: AVG 0.329636 MAX 0.355776 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81877.2 LOAD: AVG 0.329636 MAX 0.347349 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81877.2 LDB: =============== DONE WITH MIGRATION ================ 81877.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47518000 -97.1803 231.441 13.4753 231.441 -518.946 -377.929 13.4753 -377.929 174.316 GPRESSURE: 47518000 -58.0988 208.206 55.9068 190.141 -512.326 -335.475 61.0806 -300.576 286.867 PRESSAVG: 47518000 20.0182 23.5005 -13.751 23.5005 -29.616 61.1605 -13.751 61.1605 32.0699 GPRESSAVG: 47518000 18.7849 22.819 -14.443 22.6291 -28.3865 61.2598 -14.5373 60.7755 33.1116 TIMING: 47518000 CPU: 81877.1, 0.00929756/step Wall: 81877.1, 0.00929756/step, 6.41015 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47518000 1859.4067 10458.4991 6840.0261 89.8209 -81283.6164 500.1328 0.0000 0.0000 24315.8516 -37219.8792 309.0090 -61535.7308 -37041.3638 309.4492 -147.2703 -94.5195 351036.2478 7.4907 7.8367 PRESSURE: 47518500 -757.341 -87.4987 -159.986 -87.4987 -142.147 -47.8507 -159.986 -47.8507 -388.491 GPRESSURE: 47518500 -720.301 130.667 -98.1626 -76.3993 -171.392 28.3242 -53.0091 -59.4766 -372.116 PRESSAVG: 47518500 45.6774 9.99577 20.4316 9.99577 -47.7116 -64.5036 20.4316 -64.5036 26.0357 GPRESSAVG: 47518500 45.0389 8.83226 18.6317 10.0188 -47.1915 -63.1116 21.1806 -64.5426 26.7803 TIMING: 47518500 CPU: 81881.8, 0.00925532/step Wall: 81881.8, 0.00925531/step, 6.37974 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47518500 1991.3258 10417.8920 6799.2448 82.1350 -81277.3208 385.0389 0.0000 0.0000 24260.0120 -37341.6721 308.2994 -61601.6841 -37158.7467 309.5127 -429.3265 -421.2698 351069.7092 8.0005 8.2092 PRESSURE: 47519000 147.872 -153.412 -102.324 -153.412 -170.362 -249.754 -102.324 -249.754 417.379 GPRESSURE: 47519000 84.5829 -311.114 -118.407 -178.39 -154.63 -153.536 -106.204 -186.698 445.817 PRESSAVG: 47519000 8.55951 -5.68188 3.70208 -5.68188 -25.0431 50.276 3.70208 50.276 22.3934 GPRESSAVG: 47519000 10.3202 -6.21223 4.95779 -5.95303 -25.0856 50.813 3.81359 48.5276 23.2033 TIMING: 47519000 CPU: 81886.4, 0.00922048/step Wall: 81886.4, 0.00922049/step, 6.35445 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47519000 1848.3109 10358.3837 6824.9415 94.2097 -81528.1807 648.5482 0.0000 0.0000 24398.3048 -37355.4819 310.0568 -61753.7867 -37179.7947 309.7647 131.6296 125.2567 349303.6835 1.9699 2.8126 LDB: ============= START OF LOAD BALANCING ============== 81891.6 LDB: ============== END OF LOAD BALANCING =============== 81891.6 LDB: =============== DONE WITH MIGRATION ================ 81891.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81892 LDB: Largest compute 3083 load 0.045113 is 13.7% of average load 0.328212 LDB: Average compute 0.011259 is 3.4% of average load 0.328212 LDB: TIME 81892 LOAD: AVG 0.328212 MAX 0.349904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81892 LOAD: AVG 0.328212 MAX 0.349904 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81892 LOAD: AVG 0.328212 MAX 0.345863 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81892 LDB: =============== DONE WITH MIGRATION ================ 81892 Info: useSync: 1 useProxySync: 0 PRESSURE: 47519500 -437.02 -175.889 -557.402 -175.889 532.763 -8.54228 -557.402 -8.54228 -107.125 GPRESSURE: 47519500 -433.544 -400.026 -470.925 -238.32 567.722 -165.362 -275.306 103.37 -40.1077 PRESSAVG: 47519500 -46.0967 -48.1157 -52.5324 -48.1157 66.9731 51.3667 -52.5324 51.3667 -41.9067 GPRESSAVG: 47519500 -46.7184 -46.7361 -52.6467 -49.4048 68.3242 50.479 -51.3083 51.2369 -41.4018 TIMING: 47519500 CPU: 81891, 0.00924033/step Wall: 81891, 0.00924033/step, 6.36684 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47519500 1901.6885 10470.2368 6804.6199 87.4525 -81622.5646 535.1413 0.0000 0.0000 24375.8899 -37447.5357 309.7720 -61823.4256 -37269.4968 308.8424 -3.7939 31.3568 348552.1947 -7.0101 -6.5987 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 -243.517 339.03 159.836 339.03 -166.987 213.197 159.836 213.197 100.353 GPRESSURE: 47520000 -139.183 309.408 77.3674 296.396 -248.797 112.003 -7.06938 16.3734 77.9041 PRESSAVG: 47520000 18.8676 -33.113 61.1127 -33.113 -19.4802 11.5064 61.1127 11.5064 33.6538 GPRESSAVG: 47520000 18.5866 -34.7176 59.6839 -31.3143 -20.5215 12.8817 59.846 11.0901 33.3805 TIMING: 47520000 CPU: 81895.7, 0.00933741/step Wall: 81895.7, 0.00933741/step, 6.43244 hours remaining, 3932.718750 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: 47520000 1908.3757 10472.5177 6905.7621 96.3144 -81468.5016 537.6644 0.0000 0.0000 24513.2054 -37034.6620 311.5170 -61547.8674 -36855.7157 310.6918 -103.3833 -103.3587 350055.0336 11.0137 10.4819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47520000 PRESSURE: 47520500 93.9285 -457.607 -181.49 -457.607 118.347 26.036 -181.49 26.036 97.624 GPRESSURE: 47520500 71.072 -283.361 -308.246 -364.572 48.7081 165.268 34.3447 30.0663 225.053 PRESSAVG: 47520500 -4.05508 23.3671 6.47232 23.3671 -23.6026 -0.220773 6.47232 -0.220773 -7.10143 GPRESSAVG: 47520500 -3.23391 23.2587 5.55531 26.8013 -21.8111 -2.41476 6.68664 2.15209 -8.29169 TIMING: 47520500 CPU: 81900.3, 0.00926858/step Wall: 81900.3, 0.00926858/step, 6.38373 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47520500 1859.4697 10597.6007 6834.9743 81.2097 -81191.1596 497.4818 0.0000 0.0000 24527.3578 -36793.0655 311.6969 -61320.4233 -36605.4795 311.2932 103.2997 114.9443 349925.6676 -11.5864 -11.1122 LDB: ============= START OF LOAD BALANCING ============== 81906.5 LDB: ============== END OF LOAD BALANCING =============== 81906.5 LDB: =============== DONE WITH MIGRATION ================ 81906.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81906.8 LDB: Largest compute 3084 load 0.045858 is 13.9% of average load 0.330330 LDB: Average compute 0.011266 is 3.4% of average load 0.330330 LDB: TIME 81906.8 LOAD: AVG 0.33033 MAX 0.358577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81906.8 LOAD: AVG 0.33033 MAX 0.358577 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81906.8 LOAD: AVG 0.33033 MAX 0.347957 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81906.9 LDB: =============== DONE WITH MIGRATION ================ 81906.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47521000 318.358 -249.461 -188.773 -249.461 614.121 369.298 -188.773 369.298 20.5615 GPRESSURE: 47521000 436.663 -278.459 -104.792 -280.759 639.926 243.386 -311.588 313.393 -1.14023 PRESSAVG: 47521000 -50.3607 -24.7027 -14.7537 -24.7027 60.463 27.6921 -14.7537 27.6921 14.3845 GPRESSAVG: 47521000 -49.3284 -22.931 -15.4075 -22.6434 59.7768 27.6018 -15.663 26.374 14.0746 TIMING: 47521000 CPU: 81904.9, 0.00929083/step Wall: 81904.9, 0.00929083/step, 6.39777 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47521000 1877.9118 10355.8692 6811.2897 89.8576 -81533.3013 734.0982 0.0000 0.0000 24642.4011 -37021.8737 313.1588 -61664.2748 -36844.4216 311.1374 317.6800 358.4828 348415.1201 8.1623 8.1744 PRESSURE: 47521500 80.2205 221.23 307.296 221.23 48.4877 187.952 307.296 187.952 -21.2514 GPRESSURE: 47521500 5.57168 235.817 243.348 0.688171 124.897 127.173 173.117 -130.572 69.6661 PRESSAVG: 47521500 -41.8511 1.58091 8.21868 1.58091 56.3591 -25.5994 8.21868 -25.5994 7.38259 GPRESSAVG: 47521500 -42.992 0.477541 7.37693 1.80141 56.8603 -24.8366 8.62687 -24.4956 8.56825 TIMING: 47521500 CPU: 81909.6, 0.00927794/step Wall: 81909.6, 0.00927794/step, 6.3876 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47521500 1956.7684 10414.6845 6830.0630 95.1252 -81647.2915 620.6996 0.0000 0.0000 24365.7803 -37364.1705 309.6435 -61729.9508 -37185.4758 310.5040 35.8190 66.7117 349523.0285 7.2969 7.4788 PRESSURE: 47522000 -232.9 133.003 3.04519 133.003 317.531 447.562 3.04519 447.562 -252.678 GPRESSURE: 47522000 -191.573 23.016 176.291 6.60916 362.737 446.827 -42.2362 511.991 -254.701 PRESSAVG: 47522000 -48.3016 45.4084 5.17673 45.4084 85.114 25.241 5.17673 25.241 10.0134 GPRESSAVG: 47522000 -47.7364 43.5586 6.77375 46.8485 86.0124 25.4234 4.18401 23.0485 9.03308 TIMING: 47522000 CPU: 81914.2, 0.00928299/step Wall: 81914.2, 0.00928299/step, 6.38979 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47522000 1912.5250 10372.7340 6851.9023 91.1609 -81299.7653 387.6544 0.0000 0.0000 24451.4768 -37232.3121 310.7325 -61683.7889 -37055.6638 308.9548 -56.0158 -27.8460 350366.7695 15.6086 15.7697 PRESSURE: 47522500 -739.669 76.155 -122.985 76.155 -298.04 -79.5827 -122.985 -79.5827 375.501 GPRESSURE: 47522500 -504.169 -94.7253 75.0154 233.959 -335.018 114.96 -243.429 -34.8612 219.27 PRESSAVG: 47522500 -6.80005 59.8889 16.8479 59.8889 53.7114 -60.8109 16.8479 -60.8109 -3.95174 GPRESSAVG: 47522500 -5.82726 57.8168 15.6464 61.3628 53.1054 -61.4963 19.0267 -59.4491 -2.52935 TIMING: 47522500 CPU: 81918.9, 0.00925429/step Wall: 81918.9, 0.00925429/step, 6.36875 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47522500 1936.5853 10437.5640 6858.7028 90.7966 -81586.7168 750.8845 0.0000 0.0000 24617.4625 -36894.7211 312.8419 -61512.1836 -36717.9200 310.9837 -220.7357 -206.6391 350153.9862 14.3199 14.9163 LDB: ============= START OF LOAD BALANCING ============== 81921.3 LDB: ============== END OF LOAD BALANCING =============== 81921.3 LDB: =============== DONE WITH MIGRATION ================ 81921.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81921.7 LDB: Largest compute 1084 load 0.044016 is 13.4% of average load 0.328710 LDB: Average compute 0.011224 is 3.4% of average load 0.328710 LDB: TIME 81921.7 LOAD: AVG 0.32871 MAX 0.350578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81921.7 LOAD: AVG 0.32871 MAX 0.350578 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81921.7 LOAD: AVG 0.32871 MAX 0.346474 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81921.7 LDB: =============== DONE WITH MIGRATION ================ 81921.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47523000 -48.4545 -30.7928 51.5374 -30.7928 53.5098 -15.4196 51.5374 -15.4196 108.741 GPRESSURE: 47523000 12.2023 112.289 16.5332 24.631 27.5229 146.071 13.4033 -219.044 71.4385 PRESSAVG: 47523000 -37.5235 2.75737 -26.1127 2.75737 31.6356 -0.67635 -26.1127 -0.67635 16.4902 GPRESSAVG: 47523000 -38.171 2.7572 -26.3056 3.52012 33.707 -0.0719185 -24.8927 -2.80611 16.1191 TIMING: 47523000 CPU: 81923.5, 0.00926845/step Wall: 81923.5, 0.00926845/step, 6.37721 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47523000 1944.7389 10457.4478 6847.0746 99.3430 -81492.4681 682.2029 0.0000 0.0000 24618.5743 -36843.0866 312.8560 -61461.6609 -36669.9223 311.4619 37.9321 37.0545 350237.5040 3.5341 3.8850 PRESSURE: 47523500 -106.148 235.694 222.192 235.694 -67.4879 222.889 222.192 222.889 210.985 GPRESSURE: 47523500 -120.547 148.656 180.173 181.988 22.5025 376.337 202.714 196.96 157.764 PRESSAVG: 47523500 26.3408 30.7959 29.1301 30.7959 31.2759 56.6298 29.1301 56.6298 17.0597 GPRESSAVG: 47523500 26.1874 32.772 28.0466 30.3155 29.656 55.8764 28.6 59.0366 18.3061 TIMING: 47523500 CPU: 81928.2, 0.00933536/step Wall: 81928.2, 0.00933536/step, 6.42195 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47523500 1915.3127 10503.7927 6892.3165 92.9460 -81744.0977 809.5915 0.0000 0.0000 24501.3190 -37028.8191 311.3660 -61530.1381 -36847.5904 310.4732 12.4497 19.9065 350044.6113 24.8922 24.7165 PRESSURE: 47524000 -343.953 165.837 -186.105 165.837 234.444 28.7623 -186.105 28.7623 -28.0278 GPRESSURE: 47524000 -189.052 130.629 -82.7159 67.1423 173.937 25.2387 -135.205 9.54167 -55.2437 PRESSAVG: 47524000 -24.181 -7.6297 -39.7381 -7.6297 14.5845 26.9856 -39.7381 26.9856 -43.224 GPRESSAVG: 47524000 -25.2108 -7.37407 -39.888 -7.36 16.4636 28.0663 -40.698 25.1023 -43.9581 TIMING: 47524000 CPU: 81932.8, 0.00927618/step Wall: 81932.8, 0.00927618/step, 6.37995 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47524000 1968.0399 10421.0207 6886.4591 87.8383 -81806.5438 883.8568 0.0000 0.0000 24267.1247 -37292.2043 308.3898 -61559.3290 -37113.7111 310.1996 -45.8457 -23.4529 350676.7105 -17.6068 -17.5684 LDB: ============= START OF LOAD BALANCING ============== 81936.2 LDB: ============== END OF LOAD BALANCING =============== 81936.2 LDB: =============== DONE WITH MIGRATION ================ 81936.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81936.6 LDB: Largest compute 454 load 0.045174 is 13.8% of average load 0.327310 LDB: Average compute 0.011189 is 3.4% of average load 0.327310 LDB: TIME 81936.6 LOAD: AVG 0.32731 MAX 0.352079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81936.6 LOAD: AVG 0.32731 MAX 0.352079 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81936.6 LOAD: AVG 0.32731 MAX 0.344968 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81936.6 LDB: =============== DONE WITH MIGRATION ================ 81936.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47524500 -103.963 -222.762 -131.323 -222.762 523.876 -475.053 -131.323 -475.053 182.967 GPRESSURE: 47524500 -151.33 -216.398 -75.9232 -346.953 574.274 -341.205 -33.3035 -230.537 192.318 PRESSAVG: 47524500 -27.1097 -42.5403 -32.7256 -42.5403 34.3772 -2.86003 -32.7256 -2.86003 19.0217 GPRESSAVG: 47524500 -26.6869 -44.8307 -33.8088 -44.5344 34.4363 -2.50292 -31.9019 -1.44181 19.4328 TIMING: 47524500 CPU: 81937.4, 0.00925479/step Wall: 81937.4, 0.00925478/step, 6.36395 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47524500 1955.2556 10399.2010 6864.8137 90.1518 -81526.6246 762.6032 0.0000 0.0000 24385.9277 -37068.6717 309.8995 -61454.5994 -36897.7343 309.7644 200.9600 205.0875 349063.6418 8.7631 9.0607 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 -149.801 45.318 -142.645 45.318 -254.247 102.384 -142.645 102.384 307.372 GPRESSURE: 47525000 126.344 199.296 23.7742 100.723 -345.975 46.2389 -231.558 66.4185 191.944 PRESSAVG: 47525000 16.8741 39.7829 0.0189247 39.7829 -4.68828 -24.5414 0.0189247 -24.5414 -15.9271 GPRESSAVG: 47525000 15.301 40.8 -0.18864 37.8738 -4.93979 -25.5093 -1.29073 -24.4002 -16.3913 TIMING: 47525000 CPU: 81942, 0.00925021/step Wall: 81942, 0.00925021/step, 6.35952 hours remaining, 3932.718750 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: 47525000 1967.0197 10479.9505 6858.5212 94.1114 -81756.1031 790.5067 0.0000 0.0000 24198.5542 -37367.4394 307.5184 -61565.9936 -37199.4755 310.0092 -32.2254 -9.2288 350047.4500 -1.2471 -2.0101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47525000 PRESSURE: 47525500 -255.747 249.278 -96.2464 249.278 198.842 -172.956 -96.2464 -172.956 -76.9121 GPRESSURE: 47525500 -187.691 238.09 -116.352 172.128 152.779 -92.5364 -3.02815 -33.2366 22.7453 PRESSAVG: 47525500 -24.6669 -20.1734 35.0044 -20.1734 28.8663 -23.4085 35.0044 -23.4085 32.772 GPRESSAVG: 47525500 -24.3845 -18.9365 36.0877 -19.1 29.3584 -22.3897 35.2738 -23.6771 32.2012 TIMING: 47525500 CPU: 81946.7, 0.00927692/step Wall: 81946.7, 0.00927692/step, 6.37659 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47525500 1839.9968 10418.5788 6870.9362 90.7950 -81572.0990 516.3673 0.0000 0.0000 24397.1109 -37438.3140 310.0417 -61835.4250 -37257.9519 308.9792 -44.6057 -4.0558 348655.4159 12.3238 12.3917 LDB: ============= START OF LOAD BALANCING ============== 81951 LDB: ============== END OF LOAD BALANCING =============== 81951 LDB: =============== DONE WITH MIGRATION ================ 81951 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81951.4 LDB: Largest compute 3084 load 0.044241 is 13.4% of average load 0.329459 LDB: Average compute 0.011273 is 3.4% of average load 0.329459 LDB: TIME 81951.4 LOAD: AVG 0.329459 MAX 0.356441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81951.4 LOAD: AVG 0.329459 MAX 0.356441 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81951.4 LOAD: AVG 0.329459 MAX 0.347199 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81951.4 LDB: =============== DONE WITH MIGRATION ================ 81951.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47526000 -89.5853 315.431 90.9531 315.431 121.455 -363.604 90.9531 -363.604 127.478 GPRESSURE: 47526000 47.2352 121.785 134.776 143.095 161.913 -338.652 15.3141 -259.289 47.3522 PRESSAVG: 47526000 16.2993 -9.70094 -16.8671 -9.70094 15.9639 -34.9498 -16.8671 -34.9498 17.0613 GPRESSAVG: 47526000 17.7308 -10.6159 -16.9126 -9.35083 15.8179 -35.621 -16.9143 -35.7381 16.2069 TIMING: 47526000 CPU: 81951.4, 0.00933094/step Wall: 81951.4, 0.00933094/step, 6.41243 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47526000 1954.9589 10484.4075 6937.8283 78.6838 -81683.4767 677.7021 0.0000 0.0000 24388.2551 -37161.6410 309.9291 -61549.8961 -36982.2718 309.2767 53.1160 85.5002 348681.3455 16.4415 16.5852 PRESSURE: 47526500 220.548 125.766 5.46349 125.766 165.937 96.0337 5.46349 96.0337 528.494 GPRESSURE: 47526500 366.776 94.3134 32.9825 355.658 98.4537 126.044 -174.577 294.971 500.172 PRESSAVG: 47526500 -62.022 -24.2873 19.0773 -24.2873 44.013 -38.3687 19.0773 -38.3687 -14.793 GPRESSAVG: 47526500 -59.9402 -24.5431 18.8819 -23.0179 44.8179 -39.644 20.4812 -35.8336 -13.1342 TIMING: 47526500 CPU: 81956, 0.0092418/step Wall: 81956, 0.0092418/step, 6.34988 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47526500 1893.9940 10495.2213 6887.9291 94.6566 -81264.9276 515.4101 0.0000 0.0000 24136.9898 -37240.7268 306.7360 -61377.7166 -37069.5421 310.4987 304.9933 321.8006 348869.0043 -10.9340 -9.4188 PRESSURE: 47527000 -89.2762 -267.587 306.362 -267.587 -70.2772 -10.8011 306.362 -10.8011 -29.0428 GPRESSURE: 47527000 -5.25156 -234.711 340.161 -292.104 -106.109 -18.9845 177.554 -42.5383 13.1751 PRESSAVG: 47527000 16.6848 -12.1476 -16.9707 -12.1476 -11.6762 -27.5611 -16.9707 -27.5611 -10.0616 GPRESSAVG: 47527000 18.1331 -11.3309 -16.6205 -12.4044 -11.5111 -27.4167 -16.7358 -27.1506 -10.6263 TIMING: 47527000 CPU: 81960.6, 0.00926614/step Wall: 81960.6, 0.00926614/step, 6.36532 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47527000 1898.8273 10477.6183 6888.0965 110.0539 -81709.9992 667.9442 0.0000 0.0000 24587.4195 -37080.0395 312.4601 -61667.4590 -36908.2707 310.3007 -62.8654 -32.7285 349338.3764 -1.6843 -1.3348 LDB: ============= START OF LOAD BALANCING ============== 81965.8 LDB: ============== END OF LOAD BALANCING =============== 81965.8 LDB: =============== DONE WITH MIGRATION ================ 81965.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81966.2 LDB: Largest compute 3084 load 0.046162 is 14.0% of average load 0.330275 LDB: Average compute 0.011258 is 3.4% of average load 0.330275 LDB: TIME 81966.2 LOAD: AVG 0.330275 MAX 0.350649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81966.2 LOAD: AVG 0.330275 MAX 0.350649 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81966.2 LOAD: AVG 0.330275 MAX 0.348166 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81966.2 LDB: =============== DONE WITH MIGRATION ================ 81966.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47527500 -124.58 -250.364 90.4151 -250.364 -29.707 39.1103 90.4151 39.1103 414.121 GPRESSURE: 47527500 -52.8883 -152.336 134.596 -112.394 -19.6915 60.5624 -56.4367 -96.061 425.291 PRESSAVG: 47527500 67.2105 -3.37363 16.0658 -3.37363 -37.511 -24.5658 16.0658 -24.5658 13.1188 GPRESSAVG: 47527500 65.7819 -4.54633 17.7739 -3.98372 -37.7943 -23.6731 15.1777 -25.2882 13.1033 TIMING: 47527500 CPU: 81965.3, 0.00929074/step Wall: 81965.3, 0.00929074/step, 6.38093 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47527500 1925.1936 10517.2360 6915.1290 95.9177 -81563.7147 766.6023 0.0000 0.0000 24313.1351 -37030.5009 308.9745 -61343.6360 -36854.5406 310.8883 86.6113 117.5703 349746.5880 14.2728 13.6970 PRESSURE: 47528000 319.479 44.9955 -489.239 44.9955 81.7211 -271.368 -489.239 -271.368 -147.534 GPRESSURE: 47528000 424.653 365.786 -469.817 81.9038 99.4824 -420.833 -409.127 -222.902 -214.643 PRESSAVG: 47528000 10.152 -22.9583 9.4985 -22.9583 -12.2189 -15.673 9.4985 -15.673 -10.4359 GPRESSAVG: 47528000 10.2927 -21.3153 8.81603 -22.9434 -11.7202 -17.3633 10.2615 -16.6632 -10.7182 TIMING: 47528000 CPU: 81969.9, 0.00923232/step Wall: 81969.9, 0.00923232/step, 6.33952 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47528000 1862.9647 10549.0455 6850.6447 101.3622 -81744.3770 736.7745 0.0000 0.0000 24654.1437 -36989.4417 313.3081 -61643.5853 -36811.1963 310.7631 84.5552 103.1641 349474.0022 -4.1676 -4.0486 PRESSURE: 47528500 29.5678 -142.189 -11.0787 -142.189 298.048 132.566 -11.0787 132.566 -396.555 GPRESSURE: 47528500 -10.2921 -171.61 8.96835 -317.186 342.688 -12.6887 -199.84 145.856 -371.14 PRESSAVG: 47528500 20.1297 -3.13754 -37.771 -3.13754 10.3609 -20.2562 -37.771 -20.2562 -0.384958 GPRESSAVG: 47528500 18.9148 -4.65238 -38.5687 -2.74493 9.24762 -20.0128 -37.1753 -21.3146 -0.434439 TIMING: 47528500 CPU: 81974.5, 0.00927322/step Wall: 81974.5, 0.00927322/step, 6.36633 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47528500 1900.5542 10481.4843 6860.6627 78.0788 -81422.5199 585.0676 0.0000 0.0000 24378.2911 -37138.3811 309.8025 -61516.6722 -36955.7581 310.6049 -22.9798 -12.9148 350097.3309 10.0352 9.2426 LDB: ============= START OF LOAD BALANCING ============== 81980.7 LDB: ============== END OF LOAD BALANCING =============== 81980.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81980.7 LDB: ============= START OF LOAD BALANCING ============== 81981.1 LDB: Largest compute 3083 load 0.045110 is 13.8% of average load 0.327903 LDB: Average compute 0.011201 is 3.4% of average load 0.327903 LDB: TIME 81981.1 LOAD: AVG 0.327903 MAX 0.355103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81981.1 LOAD: AVG 0.327903 MAX 0.355103 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81981.1 LOAD: AVG 0.327903 MAX 0.345591 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81981.1 LDB: =============== DONE WITH MIGRATION ================ 81981.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47529000 267.511 106.07 39.7357 106.07 -287.995 -145.746 39.7357 -145.746 433.02 GPRESSURE: 47529000 261.39 39.5224 97.4599 130.893 -227.667 -146.022 -13.8216 -190.645 477.183 PRESSAVG: 47529000 28.461 23.9957 -16.9019 23.9957 23.469 -59.6695 -16.9019 -59.6695 7.02052 GPRESSAVG: 47529000 26.0869 23.9812 -16.5791 25.7185 20.9826 -58.408 -19.521 -60.571 6.47997 TIMING: 47529000 CPU: 81979.2, 0.00933619/step Wall: 81979.2, 0.00933618/step, 6.40825 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47529000 1912.9103 10450.7348 6810.7786 76.0155 -81230.3896 550.5150 0.0000 0.0000 24478.8895 -36950.5459 311.0809 -61429.4354 -36782.2330 310.9616 137.5124 170.3022 350489.5064 19.6502 17.8498 PRESSURE: 47529500 -307.314 -243.54 -22.2848 -243.54 -34.0828 177.432 -22.2848 177.432 -195.51 GPRESSURE: 47529500 -42.2984 -302.896 -39.9186 -188.665 -188.453 184.727 -99.0798 55.5189 -225.684 PRESSAVG: 47529500 -59.0547 -10.2044 -28.0048 -10.2044 38.8722 21.3586 -28.0048 21.3586 2.49726 GPRESSAVG: 47529500 -58.4506 -10.7281 -28.1433 -11.6951 37.9852 20.2265 -27.3742 22.8121 1.94308 TIMING: 47529500 CPU: 81983.8, 0.00924503/step Wall: 81983.8, 0.00924503/step, 6.3444 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47529500 1921.8638 10322.5589 6875.8882 92.2195 -81395.2851 598.8369 0.0000 0.0000 24574.1939 -37009.7239 312.2921 -61583.9178 -36833.6881 310.5165 -178.9689 -152.1453 350977.4876 -5.8951 -6.1741 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 19.2689 -150.277 87.3065 -150.277 -32.3041 -149.928 87.3065 -149.928 4.84477 GPRESSURE: 47530000 -31.2254 -365.365 -2.28906 36.7544 159.235 -5.62766 67.5746 -262.985 -41.3922 PRESSAVG: 47530000 -15.4642 -21.3809 0.81249 -21.3809 -7.73051 11.4724 0.81249 11.4724 -15.0316 GPRESSAVG: 47530000 -15.8352 -22.1537 3.25207 -21.2745 -8.51401 12.4558 1.79793 9.84143 -15.8862 TIMING: 47530000 CPU: 81988.5, 0.00933584/step Wall: 81988.5, 0.00933584/step, 6.40543 hours remaining, 3932.718750 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: 47530000 1898.8735 10321.3785 6872.7816 89.8393 -81144.8985 554.9145 0.0000 0.0000 24552.6418 -36854.4692 312.0182 -61407.1110 -36671.0973 311.3817 -2.7302 28.8724 352421.1404 -12.7421 -13.4118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47530000 PRESSURE: 47530500 -190.903 -99.4602 14.8911 -99.4602 360.534 142.359 14.8911 142.359 724.689 GPRESSURE: 47530500 -84.6112 130.579 35.0147 50.5173 378.578 51.48 14.9083 34.3165 677.773 PRESSAVG: 47530500 -55.4707 30.3255 -11.1967 30.3255 -12.5155 21.1215 -11.1967 21.1215 2.17171 GPRESSAVG: 47530500 -55.2144 31.4184 -11.4602 29.4461 -13.1689 19.1203 -10.4522 21.2666 3.54887 TIMING: 47530500 CPU: 81993.1, 0.00919303/step Wall: 81993.1, 0.00919303/step, 6.30616 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47530500 1961.0586 10438.6078 6854.3115 99.8418 -81558.5278 837.3336 0.0000 0.0000 24185.5791 -37181.7955 307.3535 -61367.3746 -37011.6267 310.9143 298.1067 323.9133 351219.9068 -21.9382 -21.6115 LDB: ============= START OF LOAD BALANCING ============== 81995.5 LDB: ============== END OF LOAD BALANCING =============== 81995.5 LDB: =============== DONE WITH MIGRATION ================ 81995.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81995.9 LDB: Largest compute 454 load 0.042730 is 13.1% of average load 0.327373 LDB: Average compute 0.011195 is 3.4% of average load 0.327373 LDB: TIME 81995.9 LOAD: AVG 0.327373 MAX 0.351344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 81995.9 LOAD: AVG 0.327373 MAX 0.351344 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 81995.9 LOAD: AVG 0.327373 MAX 0.345085 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 81995.9 LDB: =============== DONE WITH MIGRATION ================ 81995.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47531000 -350.288 248.981 145.721 248.981 -36.3924 410.043 145.721 410.043 -247.297 GPRESSURE: 47531000 -206.168 54.681 152.657 252.284 -35.0182 428.938 216.902 343.806 -341.817 PRESSAVG: 47531000 -11.6181 -2.68151 -10.5517 -2.68151 50.3821 70.4677 -10.5517 70.4677 -18.0489 GPRESSAVG: 47531000 -13.438 -2.42145 -10.7396 -3.01999 50.4742 71.1759 -9.37688 70.105 -19.613 TIMING: 47531000 CPU: 81997.7, 0.00927342/step Wall: 81997.7, 0.00927342/step, 6.36002 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47531000 1893.1194 10385.2144 6916.2099 93.2613 -81260.6758 457.3019 0.0000 0.0000 24407.2660 -37108.3029 310.1707 -61515.5690 -36922.3942 310.4922 -211.3256 -194.3344 351161.4787 6.9050 5.8077 PRESSURE: 47531500 -554.581 -630.333 280.592 -630.333 -128.21 -246.678 280.592 -246.678 308.239 GPRESSURE: 47531500 -352.749 -535.132 312.971 -437.604 -76.1933 -352.386 47.5122 -300.292 85.9718 PRESSAVG: 47531500 18.9039 -47.9471 -18.0629 -47.9471 -4.52237 -15.6008 -18.0629 -15.6008 2.88138 GPRESSAVG: 47531500 18.5711 -46.5368 -17.9223 -48.1439 -5.03452 -15.8486 -19.7847 -17.1076 3.9915 TIMING: 47531500 CPU: 82002.3, 0.00927716/step Wall: 82002.3, 0.00927716/step, 6.3613 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47531500 1872.5558 10442.6289 6906.5323 99.5038 -81723.1941 649.6968 0.0000 0.0000 24572.7292 -37179.5474 312.2734 -61752.2766 -36998.9088 309.7924 -124.8505 -114.3237 350350.5204 5.7543 5.8427 PRESSURE: 47532000 -306.612 154.65 45.2498 154.65 -119.915 436.481 45.2498 436.481 -86.8962 GPRESSURE: 47532000 -192.87 75.6183 55.0245 126.348 -65.2655 541.929 28.8771 420.874 -193.704 PRESSAVG: 47532000 25.5863 30.0425 29.85 30.0425 -12.9427 -41.465 29.85 -41.465 20.5452 GPRESSAVG: 47532000 26.6101 28.9304 28.3908 29.8736 -13.4867 -40.1239 30.3842 -40.28 20.578 TIMING: 47532000 CPU: 82006.9, 0.00922566/step Wall: 82006.9, 0.00922566/step, 6.3247 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47532000 1915.3225 10447.0268 6847.4265 94.0014 -81448.2682 599.1159 0.0000 0.0000 24308.3259 -37237.0492 308.9134 -61545.3751 -37055.6738 309.9568 -171.1411 -150.6132 349736.7049 11.0629 11.2338 LDB: ============= START OF LOAD BALANCING ============== 82010.3 LDB: ============== END OF LOAD BALANCING =============== 82010.3 LDB: =============== DONE WITH MIGRATION ================ 82010.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82010.7 LDB: Largest compute 3083 load 0.045365 is 13.7% of average load 0.330720 LDB: Average compute 0.011277 is 3.4% of average load 0.330720 LDB: TIME 82010.7 LOAD: AVG 0.33072 MAX 0.360763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82010.7 LOAD: AVG 0.33072 MAX 0.360763 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82010.7 LOAD: AVG 0.33072 MAX 0.348181 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82010.7 LDB: =============== DONE WITH MIGRATION ================ 82010.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47532500 435.249 -351.849 153.57 -351.849 446.816 -31.3212 153.57 -31.3212 -191.69 GPRESSURE: 47532500 441.637 -324.748 219.656 -95.5784 440.371 -122.508 123.243 10.6735 -112.333 PRESSAVG: 47532500 14.5685 -3.88193 -29.9487 -3.88193 15.0563 14.434 -29.9487 14.434 -8.74565 GPRESSAVG: 47532500 14.5408 -4.72561 -30.3737 -1.85702 15.3948 14.2506 -31.7125 13.1928 -7.60759 TIMING: 47532500 CPU: 82011.6, 0.00929535/step Wall: 82011.6, 0.00929535/step, 6.37118 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47532500 1873.6149 10479.2792 6862.0804 98.9567 -81564.2579 750.6463 0.0000 0.0000 24545.7691 -36953.9112 311.9308 -61499.6803 -36776.3454 310.0223 230.1254 256.5586 349083.1581 6.9597 7.4427 PRESSURE: 47533000 172.427 106.72 139.885 106.72 -350.277 -196.387 139.885 -196.387 -146.842 GPRESSURE: 47533000 288.467 142.689 225.524 -26.7717 -376.631 -117.189 -145.556 -234.763 -238.223 PRESSAVG: 47533000 81.2503 13.6333 -0.285745 13.6333 -43.4363 -34.5456 -0.285745 -34.5456 -0.0788301 GPRESSAVG: 47533000 80.0421 15.2142 -1.33257 12.7851 -41.1654 -35.0228 -1.71159 -33.7068 -1.43117 TIMING: 47533000 CPU: 82016.2, 0.00928259/step Wall: 82016.2, 0.00928259/step, 6.36115 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47533000 1894.2419 10455.9276 6876.6014 90.1739 -81717.3906 828.4787 0.0000 0.0000 24468.1201 -37103.8469 310.9441 -61571.9670 -36928.5739 311.3742 -108.2305 -108.7956 350483.1160 12.5784 12.4819 PRESSURE: 47533500 -95.8817 31.4377 70.7 31.4377 80.6403 -209.213 70.7 -209.213 -466.852 GPRESSURE: 47533500 -102.295 17.7089 307.481 -45.9447 99.7291 -269.765 65.411 -93.7735 -425.468 PRESSAVG: 47533500 16.1503 103.566 -10.8657 103.566 -46.3295 -21.9661 -10.8657 -21.9661 3.97064 GPRESSAVG: 47533500 16.4739 104.381 -10.3131 103.088 -46.6269 -21.3714 -10.9374 -19.9352 4.14837 TIMING: 47533500 CPU: 82020.8, 0.00921775/step Wall: 82020.8, 0.00921775/step, 6.31544 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47533500 1878.7409 10496.1766 6834.1939 89.2224 -81183.7167 421.3892 0.0000 0.0000 24384.6499 -37079.3437 309.8833 -61463.9936 -36897.8740 310.3146 -160.6977 -142.6780 350003.5905 -8.7362 -8.6682 LDB: ============= START OF LOAD BALANCING ============== 82025.2 LDB: ============== END OF LOAD BALANCING =============== 82025.2 LDB: =============== DONE WITH MIGRATION ================ 82025.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82025.5 LDB: Largest compute 454 load 0.046306 is 14.0% of average load 0.330170 LDB: Average compute 0.011291 is 3.4% of average load 0.330170 LDB: TIME 82025.5 LOAD: AVG 0.33017 MAX 0.35349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82025.5 LOAD: AVG 0.33017 MAX 0.35349 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82025.5 LOAD: AVG 0.33017 MAX 0.347723 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82025.5 LDB: =============== DONE WITH MIGRATION ================ 82025.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47534000 -300.945 -130.674 -13.5595 -130.674 -387.856 146.149 -13.5595 146.149 56.0161 GPRESSURE: 47534000 -203.538 6.8355 -195.484 -177.349 -216.536 22.8838 162.308 178.531 -65.6067 PRESSAVG: 47534000 55.8118 -16.0654 3.01303 -16.0654 -46.6089 30.8811 3.01303 30.8811 -3.96898 GPRESSAVG: 47534000 56.4581 -13.6922 2.53652 -15.79 -48.7284 30.2546 3.81956 29.5147 -4.14747 TIMING: 47534000 CPU: 82025.5, 0.00928569/step Wall: 82025.5, 0.00928569/step, 6.3607 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47534000 1916.6046 10361.7249 6853.4588 85.1347 -81273.2085 518.6223 0.0000 0.0000 24417.7710 -37119.8924 310.3042 -61537.6634 -36945.0822 309.9590 -210.9280 -161.8933 350538.8603 1.7446 1.1941 PRESSURE: 47534500 -380.731 -14.9618 -76.5206 -14.9618 -450.297 74.5193 -76.5206 74.5193 -129.359 GPRESSURE: 47534500 -299.283 -42.4878 -139.45 19.0936 -405.85 136.029 110.893 -20.708 -202.843 PRESSAVG: 47534500 43.287 63.5721 52.3796 63.5721 -86.0475 11.4988 52.3796 11.4988 5.00361 GPRESSAVG: 47534500 45.7155 63.0912 51.0362 63.75 -85.5808 10.592 53.2317 12.0196 5.01226 TIMING: 47534500 CPU: 82030.1, 0.00922249/step Wall: 82030.1, 0.00922249/step, 6.31612 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47534500 1867.8512 10370.6120 6827.3008 90.1300 -81271.6845 621.5998 0.0000 0.0000 24409.8453 -37084.3453 310.2035 -61494.1906 -36896.2089 309.6540 -320.1292 -302.6584 351299.9759 -12.5856 -11.6177 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 -406.2 -242.884 82.0842 -242.884 -465.727 74.8843 82.0842 74.8843 47.3073 GPRESSURE: 47535000 -254.358 -183.089 108.057 -185.61 -416.421 -67.6825 -1.18743 85.3393 -73.3158 PRESSAVG: 47535000 25.223 63.3656 16.0402 63.3656 -63.1234 -59.244 16.0402 -59.244 -33.2346 GPRESSAVG: 47535000 23.7539 63.9556 16.5324 61.7941 -62.8563 -58.1408 14.9884 -60.0421 -33.6353 TIMING: 47535000 CPU: 82034.7, 0.00928735/step Wall: 82034.7, 0.00928735/step, 6.35925 hours remaining, 3932.718750 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: 47535000 1923.3275 10341.1119 6851.7333 78.2366 -81428.0731 497.5230 0.0000 0.0000 24402.4658 -37333.6751 310.1097 -61736.1408 -37148.8238 309.3039 -274.8731 -248.0319 350566.8706 -23.7117 -24.2459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47535000 LDB: ============= START OF LOAD BALANCING ============== 82040 LDB: ============== END OF LOAD BALANCING =============== 82040 LDB: =============== DONE WITH MIGRATION ================ 82040 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82040.4 LDB: Largest compute 3084 load 0.046207 is 14.1% of average load 0.328542 LDB: Average compute 0.011215 is 3.4% of average load 0.328542 LDB: TIME 82040.4 LOAD: AVG 0.328542 MAX 0.356986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82040.4 LOAD: AVG 0.328542 MAX 0.356986 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82040.4 LOAD: AVG 0.328542 MAX 0.345886 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82040.4 LDB: =============== DONE WITH MIGRATION ================ 82040.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47535500 34.5448 192.57 -103.903 192.57 -443.859 33.7196 -103.903 33.7196 434.395 GPRESSURE: 47535500 46.2527 144.966 -73.1715 143.166 -311.027 42.5652 -272.414 -2.44426 333.14 PRESSAVG: 47535500 31.2084 12.9532 10.3507 12.9532 25.6068 -19.723 10.3507 -19.723 9.74121 GPRESSAVG: 47535500 30.1631 14.7407 11.1818 11.7898 24.3683 -21.0215 11.84 -18.6109 11.1339 TIMING: 47535500 CPU: 82039.4, 0.00931849/step Wall: 82039.4, 0.00931849/step, 6.37928 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47535500 1895.1615 10390.7370 6875.2342 86.1979 -81617.0151 705.2938 0.0000 0.0000 24491.7000 -37172.6908 311.2437 -61664.3908 -36997.7366 309.3568 8.3604 22.7884 349946.0574 22.1855 21.8884 PRESSURE: 47536000 -296.517 452.954 -45.4799 452.954 -264.273 -276.942 -45.4799 -276.942 -289.492 GPRESSURE: 47536000 -284.108 227.838 -50.8748 358.682 -314.824 -193.35 -100.382 -200.216 -218.391 PRESSAVG: 47536000 19.7289 19.5835 -30.8274 19.5835 23.7359 0.225101 -30.8274 0.225101 20.0383 GPRESSAVG: 47536000 18.8744 17.23 -32.0143 19.4619 21.3653 0.136623 -31.6887 -0.334579 18.4424 TIMING: 47536000 CPU: 82044, 0.00928147/step Wall: 82044, 0.00928147/step, 6.35265 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47536000 1884.5385 10404.1287 6887.5382 92.0798 -81281.1170 523.2423 0.0000 0.0000 24217.3665 -37272.2229 307.7574 -61489.5894 -37091.3999 309.4730 -283.4275 -272.4407 350459.5838 21.1677 19.5607 PRESSURE: 47536500 131.281 126.597 -93.64 126.597 -514.55 -91.1304 -93.64 -91.1304 522.202 GPRESSURE: 47536500 115.018 128.825 -187.398 272.404 -285.752 -237.547 -142.045 -237.892 469.347 PRESSAVG: 47536500 -23.147 14.6574 -19.8384 14.6574 -8.57919 -41.9225 -19.8384 -41.9225 20.2026 GPRESSAVG: 47536500 -21.9545 16.8728 -21.6193 15.5182 -9.42641 -41.0443 -19.3801 -41.956 21.2989 TIMING: 47536500 CPU: 82048.7, 0.00930857/step Wall: 82048.7, 0.00930857/step, 6.36991 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47536500 1906.8186 10375.1870 6851.5421 88.1786 -81434.0281 668.3491 0.0000 0.0000 24194.9446 -37349.0082 307.4725 -61543.9528 -37167.8975 308.5896 46.3111 99.5375 351237.9355 -3.8412 -3.3607 LDB: ============= START OF LOAD BALANCING ============== 82054.9 LDB: ============== END OF LOAD BALANCING =============== 82054.9 LDB: =============== DONE WITH MIGRATION ================ 82054.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82055.3 LDB: Largest compute 3084 load 0.044767 is 13.6% of average load 0.329231 LDB: Average compute 0.011230 is 3.4% of average load 0.329231 LDB: TIME 82055.3 LOAD: AVG 0.329231 MAX 0.357712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82055.3 LOAD: AVG 0.329231 MAX 0.357712 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82055.3 LOAD: AVG 0.329231 MAX 0.346761 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82055.3 LDB: =============== DONE WITH MIGRATION ================ 82055.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47537000 11.6153 44.4666 -79.0648 44.4666 89.7343 129.91 -79.0648 129.91 -879.919 GPRESSURE: 47537000 -47.782 94.7177 -102.001 123.364 17.7114 120.766 -134.15 192.626 -737.966 PRESSAVG: 47537000 -62.3211 23.7973 37.9399 23.7973 69.5893 5.28189 37.9399 5.28189 -4.88274 GPRESSAVG: 47537000 -62.4802 22.5643 38.0255 25.3705 68.8866 5.68582 37.2926 5.17802 -4.07067 TIMING: 47537000 CPU: 82053.4, 0.00933354/step Wall: 82053.4, 0.00933354/step, 6.3857 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47537000 1932.6930 10394.4701 6845.2967 87.5902 -81464.6325 641.7980 0.0000 0.0000 24193.7216 -37369.0629 307.4570 -61562.7845 -37202.2497 309.8845 -259.5230 -256.0123 351170.4221 0.7952 0.7786 PRESSURE: 47537500 -278.24 56.897 188.878 56.897 -173.58 160.759 188.878 160.759 297.613 GPRESSURE: 47537500 -76.4961 -82.2365 159.784 1.48706 7.56122 115.973 50.1184 34.9222 41.0356 PRESSAVG: 47537500 -57.5031 -19.4153 20.3826 -19.4153 49.1016 4.97796 20.3826 4.97796 -2.68705 GPRESSAVG: 47537500 -57.737 -20.6795 19.9049 -19.4916 50.3534 5.27739 17.8886 4.63543 -2.5833 TIMING: 47537500 CPU: 82058, 0.00924693/step Wall: 82058, 0.00924693/step, 6.32516 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47537500 1930.9083 10425.7530 6832.6450 94.3444 -81612.8712 625.5726 0.0000 0.0000 24441.2689 -37262.3790 310.6028 -61703.6479 -37084.2307 309.8756 -51.4022 -9.2997 350390.6497 -3.6962 -3.3223 PRESSURE: 47538000 15.3509 43.9565 23.4097 43.9565 -641.988 180.099 23.4097 180.099 140.422 GPRESSURE: 47538000 -28.3062 -7.41976 -16.8505 1.42039 -460.802 107.645 -75.4219 87.3269 88.0428 PRESSAVG: 47538000 -19.4852 -42.6132 38.5481 -42.6132 -21.3965 3.82926 38.5481 3.82926 -8.26504 GPRESSAVG: 47538000 -20.7683 -42.9031 38.0954 -43.0923 -20.3013 0.898473 37.2578 4.22823 -7.37793 TIMING: 47538000 CPU: 82062.6, 0.00929266/step Wall: 82062.6, 0.00929266/step, 6.35514 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47538000 1995.8310 10372.0403 6877.1228 83.4038 -81539.3500 598.7874 0.0000 0.0000 24581.8874 -37030.2774 312.3898 -61612.1648 -36852.7116 310.6972 -162.0716 -133.6886 350213.4538 -16.3822 -16.1492 PRESSURE: 47538500 -98.6779 -132.547 -388.806 -132.547 -82.1713 -305.459 -388.806 -305.459 -21.7604 GPRESSURE: 47538500 -107.153 -146.425 -292.896 -19.6941 -56.9854 -295.551 -308.886 -206.41 -5.75159 PRESSAVG: 47538500 -15.527 -21.3302 5.8735 -21.3302 -10.8802 31.3558 5.8735 31.3558 -20.0989 GPRESSAVG: 47538500 -14.786 -21.9371 6.93081 -21.8281 -12.3611 31.8334 7.98935 30.7567 -20.2453 TIMING: 47538500 CPU: 82067.3, 0.00928598/step Wall: 82067.3, 0.00928598/step, 6.34929 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47538500 1954.2058 10424.4193 6797.1157 89.5390 -81563.5741 648.3698 0.0000 0.0000 24426.1396 -37223.7849 310.4106 -61649.9245 -37038.2412 310.0510 -67.5365 -56.6300 351290.4543 -15.5020 -15.7975 LDB: ============= START OF LOAD BALANCING ============== 82069.7 LDB: ============== END OF LOAD BALANCING =============== 82069.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82069.7 LDB: ============= START OF LOAD BALANCING ============== 82070.1 LDB: Largest compute 454 load 0.047228 is 14.3% of average load 0.329121 LDB: Average compute 0.011207 is 3.4% of average load 0.329121 LDB: TIME 82070.1 LOAD: AVG 0.329121 MAX 0.354794 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82070.1 LOAD: AVG 0.329121 MAX 0.354794 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82070.1 LOAD: AVG 0.329121 MAX 0.346735 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82070.1 LDB: =============== DONE WITH MIGRATION ================ 82070.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47539000 257.312 -157.625 -155.309 -157.625 -236.131 25.2983 -155.309 25.2983 -770.384 GPRESSURE: 47539000 137.829 -186.202 -199.21 54.364 -194.665 -51.6441 -190.798 140.252 -602.812 PRESSAVG: 47539000 18.1302 -15.9136 -2.96849 -15.9136 -9.93438 4.37755 -2.96849 4.37755 -0.693856 GPRESSAVG: 47539000 16.6141 -15.814 -4.40532 -15.7196 -11.6586 7.15593 -2.43575 5.28294 -1.64484 TIMING: 47539000 CPU: 82071.9, 0.00926438/step Wall: 82071.9, 0.00926438/step, 6.33323 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47539000 1859.3007 10444.8262 6826.2791 87.2856 -81181.4793 465.9819 0.0000 0.0000 24481.0825 -37016.7233 311.1088 -61497.8058 -36839.7230 309.8355 -249.7339 -219.8827 351960.6384 2.5006 1.1036 PRESSURE: 47539500 195.538 155.995 -267.971 155.995 126.478 148.699 -267.971 148.699 705.45 GPRESSURE: 47539500 229.15 151.938 -398.127 249.092 226.279 108.236 -305.963 -92.4866 651.85 PRESSAVG: 47539500 -2.07881 42.41 -31.4137 42.41 -31.7887 -46.2151 -31.4137 -46.2151 -6.66424 GPRESSAVG: 47539500 -1.89539 42.6805 -32.2412 43.5131 -30.8866 -49.9299 -31.4756 -45.9095 -8.16052 TIMING: 47539500 CPU: 82076.5, 0.00927005/step Wall: 82076.5, 0.00927005/step, 6.33582 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47539500 1912.5390 10425.5796 6854.3781 94.8024 -81399.3660 637.0400 0.0000 0.0000 24497.3645 -36977.6625 311.3157 -61475.0270 -36796.7614 311.4774 342.4888 369.0930 350601.2141 -13.5106 -13.6475 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 -221.115 -20.9458 -208.091 -20.9458 -44.6032 107.326 -208.091 107.326 -379.972 GPRESSURE: 47540000 -113.176 -13.2031 -151.947 -73.7631 -176.096 35.1357 -111.787 52.799 -285.061 PRESSAVG: 47540000 33.2529 10.6825 73.5319 10.6825 -61.2286 5.93384 73.5319 5.93384 -1.44343 GPRESSAVG: 47540000 32.4854 12.2733 72.817 9.89231 -59.5362 5.63676 74.3153 5.33813 -1.10951 TIMING: 47540000 CPU: 82081.2, 0.00928003/step Wall: 82081.2, 0.00928003/step, 6.34135 hours remaining, 3932.718750 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: 47540000 1897.2521 10459.8147 6838.8957 80.1586 -81473.1270 599.2073 0.0000 0.0000 24326.4852 -37271.3133 309.1441 -61597.7986 -37090.9858 310.5536 -215.2299 -191.4442 349721.9121 -9.8063 -9.3868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47540000 LDB: ============= START OF LOAD BALANCING ============== 82084.6 LDB: ============== END OF LOAD BALANCING =============== 82084.6 LDB: =============== DONE WITH MIGRATION ================ 82084.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82084.9 LDB: Largest compute 454 load 0.049048 is 14.9% of average load 0.328944 LDB: Average compute 0.011252 is 3.4% of average load 0.328944 LDB: TIME 82084.9 LOAD: AVG 0.328944 MAX 0.356342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82084.9 LOAD: AVG 0.328944 MAX 0.356342 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82085 LOAD: AVG 0.328944 MAX 0.346668 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82085 LDB: =============== DONE WITH MIGRATION ================ 82085 Info: useSync: 1 useProxySync: 0 PRESSURE: 47540500 -456.816 -336.058 374.141 -336.058 547.784 -208.074 374.141 -208.074 -37.8598 GPRESSURE: 47540500 -156.825 -345.189 309.66 -255.242 403.488 -118.317 419.637 -203.084 -160.938 PRESSAVG: 47540500 61.2008 -23.7886 -10.3728 -23.7886 -38.4448 -37.3744 -10.3728 -37.3744 -18.7704 GPRESSAVG: 47540500 62.6151 -23.762 -11.9749 -24.4592 -38.1382 -38.754 -8.53997 -35.8707 -19.4302 TIMING: 47540500 CPU: 82085.8, 0.00928312/step Wall: 82085.8, 0.00928312/step, 6.34218 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47540500 1850.5417 10465.6948 6872.0430 91.0677 -81606.2047 819.6736 0.0000 0.0000 24309.8507 -37197.3332 308.9327 -61507.1839 -37015.4335 310.1416 17.7026 28.5749 349570.2300 1.3285 1.6822 PRESSURE: 47541000 117.814 -218.572 -247.308 -218.572 214.256 -320.896 -247.308 -320.896 115.802 GPRESSURE: 47541000 178.587 -181.149 -302.145 -176.976 259.276 -155.807 -135.373 -365.106 88.7775 PRESSAVG: 47541000 -0.505459 -3.62296 -46.34 -3.62296 4.67339 -40.4965 -46.34 -40.4965 -23.5695 GPRESSAVG: 47541000 1.26756 -4.09589 -45.5839 -3.71936 4.78729 -38.4823 -45.5446 -40.7641 -24.6605 TIMING: 47541000 CPU: 82090.5, 0.00927919/step Wall: 82090.5, 0.00927919/step, 6.3382 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47541000 1961.6088 10612.2909 6849.7164 86.7648 -81598.3240 615.1799 0.0000 0.0000 24316.0822 -37156.6810 309.0119 -61472.7632 -36986.0792 309.8002 149.2908 175.5468 350250.7289 -6.4672 -6.2019 PRESSURE: 47541500 269.813 -95.9725 15.371 -95.9725 442.497 281.314 15.371 281.314 -326.218 GPRESSURE: 47541500 345.04 -109.889 -30.3898 -188.279 406.431 127.095 9.16953 153.889 -309.056 PRESSAVG: 47541500 -16.6289 -48.2484 10.7435 -48.2484 -2.98031 21.0323 10.7435 21.0323 -6.80396 GPRESSAVG: 47541500 -18.1536 -48.7804 10.6492 -49.2558 -3.51199 21.1343 11.3951 19.656 -6.17954 TIMING: 47541500 CPU: 82095.1, 0.00924121/step Wall: 82095.1, 0.00924121/step, 6.31098 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47541500 1882.7379 10374.9231 6835.3400 92.7263 -81551.3535 555.6999 0.0000 0.0000 24556.7504 -37253.1759 312.0704 -61809.9263 -37068.0171 310.4733 128.6974 147.4713 350145.3948 -8.8044 -9.2817 LDB: ============= START OF LOAD BALANCING ============== 82099.4 LDB: ============== END OF LOAD BALANCING =============== 82099.4 LDB: =============== DONE WITH MIGRATION ================ 82099.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82099.8 LDB: Largest compute 3084 load 0.049673 is 15.1% of average load 0.329105 LDB: Average compute 0.011239 is 3.4% of average load 0.329105 LDB: TIME 82099.8 LOAD: AVG 0.329105 MAX 0.355337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82099.8 LOAD: AVG 0.329105 MAX 0.355337 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82099.8 LOAD: AVG 0.329105 MAX 0.346482 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82099.8 LDB: =============== DONE WITH MIGRATION ================ 82099.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47542000 155.228 -97.7217 -93.8033 -97.7217 -159.321 -84.5258 -93.8033 -84.5258 517.405 GPRESSURE: 47542000 260.35 -33.2218 -118.485 -54.4742 -171.955 -58.6254 -14.9515 78.0244 453.412 PRESSAVG: 47542000 -9.85449 -25.4726 43.4696 -25.4726 -80.0039 7.23781 43.4696 7.23781 -3.6386 GPRESSAVG: 47542000 -10.9152 -24.6697 44.0819 -24.6838 -79.8155 8.76707 43.0772 7.21974 -5.31008 TIMING: 47542000 CPU: 82099.7, 0.0092679/step Wall: 82099.7, 0.0092679/step, 6.32792 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47542000 1898.4326 10475.3062 6777.3147 84.1206 -81426.0915 708.7014 0.0000 0.0000 24192.9860 -37289.2299 307.4476 -61482.2159 -37099.0766 309.8655 171.1039 180.6023 352163.1209 -31.1656 -32.0136 PRESSURE: 47542500 -532.276 140.4 162.282 140.4 49.7955 -133.04 162.282 -133.04 439.339 GPRESSURE: 47542500 -465.113 89.8943 209.659 65.8851 -29.117 -172.067 262.735 1.44184 445.31 PRESSAVG: 47542500 -10.4677 -24.371 33.2787 -24.371 -19.2334 -20.7841 33.2787 -20.7841 -0.208645 GPRESSAVG: 47542500 -9.71409 -24.6658 33.6351 -22.767 -20.0543 -21.5442 34.1606 -18.155 0.889688 TIMING: 47542500 CPU: 82104.4, 0.00927478/step Wall: 82104.4, 0.00927478/step, 6.33133 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47542500 1901.3396 10405.7161 6818.6412 84.2866 -81507.1551 625.4402 0.0000 0.0000 24298.6748 -37373.0565 308.7907 -61671.7313 -37189.8003 308.8443 -14.3804 -16.3064 351089.0437 -9.9699 -9.6262 PRESSURE: 47543000 462.747 251.522 -419.448 251.522 93.8539 453.514 -419.448 453.514 210.62 GPRESSURE: 47543000 442.74 235.796 -306.33 297.109 145.198 405.7 -437.186 268.488 223.019 PRESSAVG: 47543000 29.959 -68.9868 99.9708 -68.9868 -61.2199 -18.4329 99.9708 -18.4329 25.8457 GPRESSAVG: 47543000 29.9835 -69.3083 100.559 -69.1321 -60.7295 -18.2426 97.6216 -19.0281 25.396 TIMING: 47543000 CPU: 82109, 0.00926301/step Wall: 82109, 0.00926301/step, 6.32201 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47543000 1918.2343 10524.8850 6895.5847 82.3801 -81613.9511 679.1203 0.0000 0.0000 24365.3650 -37148.3817 309.6382 -61513.7467 -36981.5358 309.1705 255.7402 270.3191 349184.7425 -1.8051 -1.7833 LDB: ============= START OF LOAD BALANCING ============== 82114.2 LDB: ============== END OF LOAD BALANCING =============== 82114.2 LDB: =============== DONE WITH MIGRATION ================ 82114.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82114.6 LDB: Largest compute 3084 load 0.045668 is 14.0% of average load 0.327182 LDB: Average compute 0.011197 is 3.4% of average load 0.327182 LDB: TIME 82114.6 LOAD: AVG 0.327182 MAX 0.353862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82114.6 LOAD: AVG 0.327182 MAX 0.353862 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82114.6 LOAD: AVG 0.327182 MAX 0.34471 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82114.6 LDB: =============== DONE WITH MIGRATION ================ 82114.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47543500 150.111 43.3595 228.231 43.3595 217.081 -308.634 228.231 -308.634 103.924 GPRESSURE: 47543500 116.535 -145.893 367.348 -78.9492 309.251 -292.387 196.852 -290.217 101.788 PRESSAVG: 47543500 8.97738 21.5602 32.1671 21.5602 29.8431 -28.632 32.1671 -28.632 -16.4642 GPRESSAVG: 47543500 8.04652 23.7578 31.4104 20.9301 28.4295 -28.0837 32.5235 -29.6419 -17.7634 TIMING: 47543500 CPU: 82113.6, 0.00926807/step Wall: 82113.6, 0.00926807/step, 6.32417 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47543500 1903.0974 10402.0145 6878.5059 96.6227 -81804.9328 855.1780 0.0000 0.0000 24424.6262 -37244.8881 310.3913 -61669.5144 -37070.5944 310.9472 157.0386 175.8579 350098.2343 7.4521 6.2376 PRESSURE: 47544000 -4.77853 232.515 229.092 232.515 -388.303 -78.3126 229.092 -78.3126 -136.59 GPRESSURE: 47544000 -31.3351 135.729 258.097 339.821 -256.23 -143.701 211.508 -133.677 -187.087 PRESSAVG: 47544000 12.5533 -22.8043 47.5389 -22.8043 91.1409 -45.9289 47.5389 -45.9289 -10.442 GPRESSAVG: 47544000 13.2775 -24.6051 48.5405 -21.2963 88.9139 -46.7688 47.9847 -45.6973 -10.8532 TIMING: 47544000 CPU: 82118.3, 0.00925965/step Wall: 82118.3, 0.00925965/step, 6.31714 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47544000 1934.3254 10443.1995 6833.1903 94.5782 -81561.6480 521.2571 0.0000 0.0000 24459.5763 -37275.5211 310.8355 -61735.0975 -37095.9249 309.8433 -176.5570 -158.2173 350449.9976 31.0841 30.4461 PRESSURE: 47544500 -445.955 397.434 -202.942 397.434 457.32 -213.123 -202.942 -213.123 303.884 GPRESSURE: 47544500 -475.225 379.431 23.9974 311.312 537.45 -183.107 -320.158 -33.3719 270.977 PRESSAVG: 47544500 39.0333 -40.4978 17.3975 -40.4978 -37.0924 -29.6496 17.3975 -29.6496 -22.1703 GPRESSAVG: 47544500 39.1377 -38.0138 16.7107 -40.2057 -36.6411 -29.4457 17.4157 -32.0472 -23.4651 TIMING: 47544500 CPU: 82122.9, 0.00926386/step Wall: 82122.9, 0.00926386/step, 6.31872 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47544500 1856.5952 10479.5690 6851.3511 94.1323 -81839.3070 770.0518 0.0000 0.0000 24213.1467 -37574.4608 307.7038 -61787.6076 -37397.6821 308.8734 105.0831 111.0674 349720.8331 -6.7431 -6.9895 LDB: ============= START OF LOAD BALANCING ============== 82129.1 LDB: ============== END OF LOAD BALANCING =============== 82129.1 LDB: =============== DONE WITH MIGRATION ================ 82129.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82129.5 LDB: Largest compute 3084 load 0.045868 is 14.0% of average load 0.328605 LDB: Average compute 0.011222 is 3.4% of average load 0.328605 LDB: TIME 82129.5 LOAD: AVG 0.328605 MAX 0.363098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82129.5 LOAD: AVG 0.328605 MAX 0.363098 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82129.5 LOAD: AVG 0.328605 MAX 0.346458 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82129.5 LDB: =============== DONE WITH MIGRATION ================ 82129.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47545000 WRITING COORDINATES TO RESTART FILE AT STEP 47545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47545000 73.4859 -151.189 -125.012 -151.189 7.95152 -191.913 -125.012 -191.913 -497.343 GPRESSURE: 47545000 -15.944 -207.702 -242.107 -45.1408 18.8487 -117.002 -176.074 -65.2886 -352.846 PRESSAVG: 47545000 -48.204 -49.7077 -12.229 -49.7077 26.2206 45.7865 -12.229 45.7865 -22.5501 GPRESSAVG: 47545000 -47.4181 -49.9407 -11.5798 -51.4023 26.8824 43.239 -10.6602 46.3451 -22.742 TIMING: 47545000 CPU: 82127.6, 0.00940776/step Wall: 82127.6, 0.00940776/step, 6.41557 hours remaining, 3932.718750 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: 47545000 1904.7315 10473.2951 6840.9098 88.1219 -81783.4059 693.7497 0.0000 0.0000 24457.7076 -37324.8904 310.8117 -61782.5980 -37141.1937 308.7282 -138.6352 -116.6472 349717.6062 -14.8445 -14.4259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47545000 PRESSURE: 47545500 333.408 197.454 103.244 197.454 177.062 -226.405 103.244 -226.405 -114.789 GPRESSURE: 47545500 387.136 176.44 132.447 -34.3443 138.4 -273.219 33.6944 -124.858 -90.9056 PRESSAVG: 47545500 -37.3866 -20.614 43.2199 -20.614 62.5674 -21.1884 43.2199 -21.1884 16.4531 GPRESSAVG: 47545500 -36.5859 -20.539 43.5432 -22.2015 63.2173 -19.6643 44.6924 -25.2582 17.3593 TIMING: 47545500 CPU: 82132.2, 0.00922807/step Wall: 82132.2, 0.00922807/step, 6.29175 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47545500 1890.2619 10457.8518 6875.1093 89.0289 -81668.0867 639.4354 0.0000 0.0000 24455.9560 -37260.4434 310.7895 -61716.3994 -37088.8908 309.6468 131.8935 144.8767 349655.3847 13.8780 14.6636 PRESSURE: 47546000 -360.005 -587.237 -243.478 -587.237 -74.8708 -165.285 -243.478 -165.285 -219.371 GPRESSURE: 47546000 -269.189 -349.904 -180.033 -444.429 -55.9964 -269.108 -190.894 -122.061 -321.475 PRESSAVG: 47546000 -53.8921 -39.6209 12.6546 -39.6209 79.8035 -35.2526 12.6546 -35.2526 20.5325 GPRESSAVG: 47546000 -54.1925 -38.8206 13.7538 -40.068 77.7666 -34.1877 12.2652 -35.1258 22.5737 TIMING: 47546000 CPU: 82136.9, 0.00929772/step Wall: 82136.9, 0.00929772/step, 6.33794 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47546000 1947.2742 10493.3208 6891.0199 90.0473 -81621.6949 528.2554 0.0000 0.0000 24470.7674 -37201.0099 310.9777 -61671.7773 -37012.2737 310.2633 -218.0821 -215.5533 348693.3537 15.4813 15.3826 PRESSURE: 47546500 -246.843 -60.0988 -1.88873 -60.0988 -111.243 -81.4204 -1.88873 -81.4204 -42.9035 GPRESSURE: 47546500 -110.334 83.3446 -27.3616 139.269 -145.868 22.637 74.1654 -254.197 -35.6585 PRESSAVG: 47546500 35.0956 -27.527 54.5006 -27.527 -25.6512 -15.777 54.5006 -15.777 23.8658 GPRESSAVG: 47546500 34.7264 -27.9984 55.1019 -26.2047 -26.3995 -13.4604 54.7509 -15.5503 23.0966 TIMING: 47546500 CPU: 82141.5, 0.00930336/step Wall: 82141.5, 0.00930336/step, 6.3405 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47546500 1907.3745 10454.3380 6838.7440 89.7681 -81250.5205 512.7668 0.0000 0.0000 24380.8527 -37066.6764 309.8350 -61447.5291 -36884.6654 310.4666 -133.6633 -97.2869 350387.5098 11.1034 10.4745 LDB: ============= START OF LOAD BALANCING ============== 82144 LDB: ============== END OF LOAD BALANCING =============== 82144 LDB: =============== DONE WITH MIGRATION ================ 82144 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82144.3 LDB: Largest compute 454 load 0.046041 is 14.0% of average load 0.328540 LDB: Average compute 0.011237 is 3.4% of average load 0.328540 LDB: TIME 82144.3 LOAD: AVG 0.32854 MAX 0.354769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82144.3 LOAD: AVG 0.32854 MAX 0.354769 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82144.3 LOAD: AVG 0.32854 MAX 0.34608 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82144.3 LDB: =============== DONE WITH MIGRATION ================ 82144.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47547000 -10.1149 -175.31 166.815 -175.31 204.382 404.604 166.815 404.604 250.32 GPRESSURE: 47547000 37.9403 -114.145 257.453 -224.112 293.217 438.653 -3.49341 437.366 270.079 PRESSAVG: 47547000 56.2749 -19.1149 -36.3633 -19.1149 -77.0108 -4.26453 -36.3633 -4.26453 -21.1785 GPRESSAVG: 47547000 55.2893 -16.8374 -35.5802 -20.1252 -76.6955 -2.88195 -37.2623 -3.15993 -20.3845 TIMING: 47547000 CPU: 82146.2, 0.00930483/step Wall: 82146.2, 0.00930483/step, 6.34021 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47547000 1950.3997 10423.2141 6780.6051 90.9959 -81467.6295 600.4963 0.0000 0.0000 24408.6251 -37213.2934 310.1880 -61621.9185 -37033.5751 310.8617 148.1960 200.4123 350429.7857 -13.9714 -13.9302 PRESSURE: 47547500 65.5651 417.765 204.253 417.765 -499.512 -253.748 204.253 -253.748 135.399 GPRESSURE: 47547500 35.4181 362.045 103.374 464.457 -420.07 -119.583 153.223 -217.857 134.653 PRESSAVG: 47547500 18.2206 -26.9316 39.9003 -26.9316 -52.285 28.9216 39.9003 28.9216 8.52972 GPRESSAVG: 47547500 18.0816 -27.7097 39.6064 -27.8036 -52.6278 30.3616 40.8916 27.7095 8.01644 TIMING: 47547500 CPU: 82150.8, 0.00935696/step Wall: 82150.8, 0.00935696/step, 6.37443 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47547500 1961.3286 10510.6079 6785.7855 76.8933 -81149.8273 510.4355 0.0000 0.0000 24551.9675 -36752.8090 312.0096 -61304.7765 -36576.5025 310.7868 -99.5157 -83.3331 351459.3931 -8.5116 -8.8433 PRESSURE: 47548000 -66.7319 -39.0992 -14.2792 -39.0992 -258.771 541.794 -14.2792 541.794 20.1933 GPRESSURE: 47548000 35.8243 -133.284 -177.089 -118.187 -234.442 485.437 -106.023 395.316 42.9469 PRESSAVG: 47548000 22.9617 -23.9466 -32.6465 -23.9466 -40.6485 69.3885 -32.6465 69.3885 1.49356 GPRESSAVG: 47548000 23.2253 -20.8369 -32.3086 -25.0366 -41.5038 68.4538 -32.5194 71.2053 1.28988 TIMING: 47548000 CPU: 82155.5, 0.00930153/step Wall: 82155.5, 0.00930153/step, 6.33538 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47548000 1920.8385 10539.0530 6880.1147 86.1901 -81570.7193 649.5411 0.0000 0.0000 24469.0767 -37025.9052 310.9562 -61494.9819 -36860.9666 310.7648 -101.7697 -51.8904 350246.7628 -5.3978 -5.6629 LDB: ============= START OF LOAD BALANCING ============== 82158.9 LDB: ============== END OF LOAD BALANCING =============== 82158.9 LDB: =============== DONE WITH MIGRATION ================ 82158.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82159.2 LDB: Largest compute 3084 load 0.046776 is 14.2% of average load 0.329206 LDB: Average compute 0.011231 is 3.4% of average load 0.329206 LDB: TIME 82159.3 LOAD: AVG 0.329206 MAX 0.359465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82159.3 LOAD: AVG 0.329206 MAX 0.359465 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82159.3 LOAD: AVG 0.329206 MAX 0.346985 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82159.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82159.3 PRESSURE: 47548500 -79.2298 193.838 -446.809 193.838 50.7432 -7.93054 -446.809 -7.93054 -45.839 GPRESSURE: 47548500 -112.311 26.3392 -546.539 160.321 133.007 58.1562 -441.717 -127.103 40.5011 PRESSAVG: 47548500 46.9136 8.22928 -54.2028 8.22928 18.8727 -14.7405 -54.2028 -14.7405 20.9866 GPRESSAVG: 47548500 47.9868 7.73846 -55.1911 8.64798 17.6863 -14.2685 -53.4255 -13.6845 20.1593 TIMING: 47548500 CPU: 82160.1, 0.0093063/step Wall: 82160.1, 0.0093063/step, 6.33733 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47548500 1877.7209 10583.4072 6891.2882 89.0258 -81512.9608 539.6805 0.0000 0.0000 24356.1253 -37175.7129 309.5208 -61531.8383 -36999.5544 310.5270 -24.7752 20.3988 349855.8940 28.9243 28.6108 PRESSURE: 47549000 -301.948 -12.1677 -116.869 -12.1677 96.6716 79.5667 -116.869 79.5667 180.944 GPRESSURE: 47549000 -104.654 147.493 -155.429 38.5478 78.4289 70.2499 -77.1614 -90.0453 31.5051 PRESSAVG: 47549000 8.42012 -3.41234 14.1019 -3.41234 -37.1211 -17.7424 14.1019 -17.7424 0.889528 GPRESSAVG: 47549000 8.18456 -0.457155 13.7735 -5.99593 -36.4629 -18.3415 15.975 -18.0436 -1.16187 TIMING: 47549000 CPU: 82164.8, 0.00923887/step Wall: 82164.8, 0.00923887/step, 6.29013 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47549000 1864.6786 10491.8442 6771.9384 92.2582 -81500.5296 725.3404 0.0000 0.0000 24286.4013 -37268.0685 308.6347 -61554.4698 -37093.8783 308.8371 -8.1108 1.7601 349546.7171 -9.2705 -9.8134 PRESSURE: 47549500 204.861 55.3816 -305.011 55.3816 445.489 194.896 -305.011 194.896 -92.6614 GPRESSURE: 47549500 278.512 -96.5935 -278.211 171.718 341.519 97.5166 -194.049 51.0007 45.9091 PRESSAVG: 47549500 27.5598 -33.5691 48.0858 -33.5691 -49.4018 17.7501 48.0858 17.7501 5.35075 GPRESSAVG: 47549500 27.497 -35.1624 46.9121 -31.5507 -49.3264 17.3414 46.9052 15.9095 7.04562 TIMING: 47549500 CPU: 82169.4, 0.00923442/step Wall: 82169.4, 0.00923442/step, 6.28582 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47549500 1839.6627 10426.3899 6824.8642 83.1569 -81372.8577 729.5513 0.0000 0.0000 24192.6919 -37276.5407 307.4439 -61469.2326 -37114.4600 308.4790 185.8964 221.9798 350722.8121 -5.4971 -4.9279 LDB: ============= START OF LOAD BALANCING ============== 82173.7 LDB: ============== END OF LOAD BALANCING =============== 82173.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82173.7 LDB: ============= START OF LOAD BALANCING ============== 82174 LDB: Largest compute 1040 load 0.044105 is 13.5% of average load 0.327438 LDB: Average compute 0.011169 is 3.4% of average load 0.327438 LDB: TIME 82174.1 LOAD: AVG 0.327438 MAX 0.359359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82174.1 LOAD: AVG 0.327438 MAX 0.359359 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82174.1 LOAD: AVG 0.327438 MAX 0.34471 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82174.1 LDB: =============== DONE WITH MIGRATION ================ 82174.1 Info: useSync: 1 useProxySync: 0 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 -50.4285 143.011 204.487 143.011 -404.506 -144.168 204.487 -144.168 -50.8391 GPRESSURE: 47550000 -115.916 261.484 165.386 115.719 -412.083 -50.668 171.97 -34.3476 104.999 PRESSAVG: 47550000 30.9226 14.9448 -4.31949 14.9448 3.92685 37.8695 -4.31949 37.8695 6.65562 GPRESSAVG: 47550000 32.0959 15.7084 -5.11805 11.7492 3.93013 38.6596 -2.59898 37.7286 8.99138 TIMING: 47550000 CPU: 82174, 0.00926842/step Wall: 82174, 0.00926842/step, 6.30767 hours remaining, 3932.718750 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: 47550000 1932.4084 10444.3868 6900.1787 86.8219 -81563.6976 666.4473 0.0000 0.0000 24564.1353 -36969.3191 312.1642 -61533.4544 -36793.2681 310.4190 -168.5912 -141.0003 350765.9753 13.8350 15.0058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47550000 PRESSURE: 47550500 136.077 13.1233 82.675 13.1233 -101.708 -224.935 82.675 -224.935 -37.6086 GPRESSURE: 47550500 96.2753 50.348 155.969 59.7226 45.8576 -134.848 94.9649 -246.697 -146.741 PRESSAVG: 47550500 46.0784 36.4048 32.6853 36.4048 -32.161 -34.7627 32.6853 -34.7627 27.7092 GPRESSAVG: 47550500 46.3322 36.7126 30.4878 36.7298 -29.6429 -35.5114 32.0499 -32.5123 26.8337 TIMING: 47550500 CPU: 82178.6, 0.00923876/step Wall: 82178.6, 0.00923876/step, 6.2862 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47550500 1979.5058 10516.8877 6888.7976 83.4585 -81737.4232 815.0686 0.0000 0.0000 24478.2958 -36975.4093 311.0734 -61453.7050 -36794.7438 310.8746 -1.0796 -1.5361 350569.7914 13.8755 14.5077 PRESSURE: 47551000 -262.969 134.331 204.828 134.331 808.325 176.61 204.828 176.61 462.779 GPRESSURE: 47551000 -116.498 225.387 244.11 141.135 681.595 224.558 375.744 -31.3204 532.669 PRESSAVG: 47551000 18.4201 73.7649 -36.5774 73.7649 22.0662 4.34042 -36.5774 4.34042 -5.07115 GPRESSAVG: 47551000 18.6673 75.0028 -35.4279 72.9229 22.101 5.30085 -35.0783 2.92863 -6.23004 TIMING: 47551000 CPU: 82183.3, 0.00927548/step Wall: 82183.3, 0.00927548/step, 6.30991 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47551000 1883.9667 10397.7595 6945.8447 87.3772 -81743.1017 754.3148 0.0000 0.0000 24427.2901 -37246.5487 310.4252 -61673.8388 -37068.8737 310.7305 336.0450 365.9220 348822.8248 11.8050 11.5128 LDB: ============= START OF LOAD BALANCING ============== 82188.5 LDB: ============== END OF LOAD BALANCING =============== 82188.5 LDB: =============== DONE WITH MIGRATION ================ 82188.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82188.9 LDB: Largest compute 454 load 0.050061 is 15.2% of average load 0.330133 LDB: Average compute 0.011284 is 3.4% of average load 0.330133 LDB: TIME 82188.9 LOAD: AVG 0.330133 MAX 0.361541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82188.9 LOAD: AVG 0.330133 MAX 0.361541 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82188.9 LOAD: AVG 0.330133 MAX 0.347766 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82188.9 LDB: =============== DONE WITH MIGRATION ================ 82188.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47551500 -509.663 36.4812 -11.0948 36.4812 -962.162 -73.6887 -11.0948 -73.6887 -463.979 GPRESSURE: 47551500 -341.388 -112.568 -85.5306 -116.811 -1023.11 -125.887 170.64 -202.227 -484.426 PRESSAVG: 47551500 54.6213 78.0349 -38.0975 78.0349 20.4799 5.62277 -38.0975 5.62277 5.27796 GPRESSAVG: 47551500 55.2866 77.2555 -39.8786 75.9481 20.6371 5.61082 -37.6587 7.82674 6.19692 TIMING: 47551500 CPU: 82187.9, 0.00927395/step Wall: 82187.9, 0.00927395/step, 6.30757 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47551500 1946.3906 10358.1915 6910.9632 88.9763 -81063.4710 316.4714 0.0000 0.0000 24452.6077 -36989.8702 310.7469 -61442.4780 -36806.2698 310.7604 -645.2678 -616.3073 350572.7615 26.7930 27.3735 PRESSURE: 47552000 47.2554 282.024 -242.986 282.024 18.7356 -21.406 -242.986 -21.406 246.577 GPRESSURE: 47552000 -16.7093 299.009 -40.0695 142.978 145.417 -57.1934 -275.047 -5.40781 276.194 PRESSAVG: 47552000 26.1654 78.3726 -42.3443 78.3726 -48.1202 -18.525 -42.3443 -18.525 12.1363 GPRESSAVG: 47552000 26.7783 78.9616 -42.2709 79.1314 -48.1821 -19.5617 -43.7672 -20.6305 12.5465 TIMING: 47552000 CPU: 82192.5, 0.0092428/step Wall: 82192.5, 0.0092428/step, 6.2851 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47552000 1928.2208 10465.2015 6791.5302 85.9794 -81572.3575 798.0032 0.0000 0.0000 24451.4287 -37051.9937 310.7319 -61503.4223 -36877.9569 310.5081 104.1892 134.9671 349600.2789 -3.2728 -2.9524 PRESSURE: 47552500 59.6197 -25.661 -210.749 -25.661 -56.7036 176.781 -210.749 176.781 95.9594 GPRESSURE: 47552500 106.699 -182.643 -145.325 -225.096 -95.3696 54.3195 -129.509 125.191 136.614 PRESSAVG: 47552500 -19.2671 61.3427 -19.4839 61.3427 15.8786 33.1108 -19.4839 33.1108 10.2944 GPRESSAVG: 47552500 -20.2898 59.9844 -19.879 62.0528 14.5956 32.302 -19.0923 32.4128 10.2376 TIMING: 47552500 CPU: 82197.1, 0.00924309/step Wall: 82197.1, 0.00924309/step, 6.28402 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47552500 1902.0121 10382.5688 6880.5528 86.2974 -81457.3414 596.8876 0.0000 0.0000 24410.6063 -37198.4163 310.2132 -61609.0226 -37023.1063 310.2990 32.9585 49.3146 348888.5452 2.3019 1.5145 LDB: ============= START OF LOAD BALANCING ============== 82203.3 LDB: ============== END OF LOAD BALANCING =============== 82203.3 LDB: =============== DONE WITH MIGRATION ================ 82203.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82203.7 LDB: Largest compute 3084 load 0.044835 is 13.6% of average load 0.328767 LDB: Average compute 0.011237 is 3.4% of average load 0.328767 LDB: TIME 82203.7 LOAD: AVG 0.328767 MAX 0.352321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82203.7 LOAD: AVG 0.328767 MAX 0.352321 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82203.7 LOAD: AVG 0.328767 MAX 0.346542 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82203.7 LDB: =============== DONE WITH MIGRATION ================ 82203.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47553000 -179.792 -149.648 -242.692 -149.648 28.1793 78.3166 -242.692 78.3166 138.551 GPRESSURE: 47553000 -280.041 -195.691 -261.509 -56.387 19.6925 46.4479 -211.284 -56.1044 293.824 PRESSAVG: 47553000 -2.96904 9.63298 -2.45383 9.63298 -21.5112 -3.22154 -2.45383 -3.22154 -13.2843 GPRESSAVG: 47553000 -5.22848 12.7674 -1.65639 8.90217 -21.4365 -2.2312 -1.23088 -0.326744 -12.2042 TIMING: 47553000 CPU: 82201.8, 0.00926452/step Wall: 82201.8, 0.00926452/step, 6.2973 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47553000 1911.1441 10546.6736 6903.9194 78.9395 -81528.7720 764.4099 0.0000 0.0000 24308.7459 -37014.9398 308.9187 -61323.6856 -36853.2027 310.6253 -4.3536 11.1584 349642.2687 -12.5882 -12.9564 PRESSURE: 47553500 -102.562 26.847 246.029 26.847 349.539 -330.3 246.029 -330.3 -136.206 GPRESSURE: 47553500 -210.275 39.0283 292.164 167.245 398.85 -278.321 -7.52788 -305.028 -50.1044 PRESSAVG: 47553500 -71.614 0.0290949 39.7754 0.0290949 12.1506 27.1809 39.7754 27.1809 -13.9433 GPRESSAVG: 47553500 -71.2116 -1.92669 40.4646 -0.577404 11.0001 25.7381 39.8775 28.6773 -15.5197 TIMING: 47553500 CPU: 82206.4, 0.00924073/step Wall: 82206.4, 0.00924073/step, 6.27984 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47553500 1929.4325 10519.2142 6817.1608 97.6550 -81446.6316 589.9358 0.0000 0.0000 24585.6185 -36907.6148 312.4372 -61493.2333 -36726.4819 310.9887 36.9235 46.1572 350447.5951 -24.4689 -25.2437 PRESSURE: 47554000 -54.4622 310.919 -22.7249 310.919 265.567 -405.062 -22.7249 -405.062 8.83752 GPRESSURE: 47554000 -32.7927 264.831 11.0382 423.679 335.949 -259.302 103.493 -470.945 35.6142 PRESSAVG: 47554000 -81.6895 29.7962 24.4441 29.7962 75.3219 -35.5498 24.4441 -35.5498 -8.53643 GPRESSAVG: 47554000 -82.8566 29.4182 23.1722 29.6458 75.4213 -35.0678 27.3998 -36.4418 -8.68961 TIMING: 47554000 CPU: 82211, 0.00929558/step Wall: 82211, 0.00929558/step, 6.31583 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47554000 1870.5620 10553.7659 6835.9477 81.7199 -81666.5696 892.4764 0.0000 0.0000 24358.9926 -37073.1051 309.5572 -61432.0977 -36903.6086 311.4343 73.3140 112.9236 349986.2523 -4.9680 -5.3750 PRESSURE: 47554500 -230.429 328.258 37.282 328.258 431.288 140.575 37.282 140.575 239.167 GPRESSURE: 47554500 -106.47 476.526 40.7195 342.92 313.568 65.9017 -170.997 55.7085 298.043 PRESSAVG: 47554500 -102.887 2.77035 1.47633 2.77035 79.8752 -10.6379 1.47633 -10.6379 -20.0955 GPRESSAVG: 47554500 -101.535 1.64465 2.11051 2.35051 81.184 -12.6076 0.62362 -9.08682 -20.1458 TIMING: 47554500 CPU: 82215.7, 0.00930936/step Wall: 82215.7, 0.00930936/step, 6.3239 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47554500 1877.4291 10526.8542 6889.4272 95.0979 -81463.1713 530.0074 0.0000 0.0000 24536.3933 -37007.9621 311.8117 -61544.3555 -36821.1133 310.3439 146.6753 168.3804 349055.1676 -14.3690 -13.4988 LDB: ============= START OF LOAD BALANCING ============== 82218.2 LDB: ============== END OF LOAD BALANCING =============== 82218.2 LDB: =============== DONE WITH MIGRATION ================ 82218.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82218.5 LDB: Largest compute 3084 load 0.043922 is 13.3% of average load 0.329381 LDB: Average compute 0.011273 is 3.4% of average load 0.329381 LDB: TIME 82218.5 LOAD: AVG 0.329381 MAX 0.355164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82218.5 LOAD: AVG 0.329381 MAX 0.355164 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82218.5 LOAD: AVG 0.329381 MAX 0.347145 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82218.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82218.6 WRITING COORDINATES TO DCD FILE AT STEP 47555000 WRITING COORDINATES TO RESTART FILE AT STEP 47555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47555000 -444.94 166.266 -25.3399 166.266 -474.508 86.8994 -25.3399 86.8994 -217.989 GPRESSURE: 47555000 -361.199 294.702 -171.449 94.556 -436.949 122.006 1.37987 133.618 -167.989 PRESSAVG: 47555000 -36.8067 34.9729 -9.19869 34.9729 25.7456 67.8138 -9.19869 67.8138 9.37038 GPRESSAVG: 47555000 -35.9795 36.2 -8.1557 34.859 25.9408 68.0393 -10.0199 69.3201 9.82471 TIMING: 47555000 CPU: 82220.4, 0.00939044/step Wall: 82220.4, 0.00939044/step, 6.37767 hours remaining, 3932.718750 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: 47555000 1908.4139 10501.3620 6822.5183 92.6867 -81486.2429 499.1653 0.0000 0.0000 24378.8522 -37283.2446 309.8096 -61662.0968 -37114.0672 310.1169 -379.1458 -322.0457 350044.3385 -0.5636 -0.0713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47555000 PRESSURE: 47555500 -432.739 212.96 156.935 212.96 186.723 143.257 156.935 143.257 8.04211 GPRESSURE: 47555500 -396.512 81.9748 216.191 418.881 186.922 190.454 146.715 102.533 -43.9765 PRESSAVG: 47555500 -72.4681 55.3145 19.5223 55.3145 74.0034 -0.0388426 19.5223 -0.0388426 9.39595 GPRESSAVG: 47555500 -71.3698 54.9824 18.7871 55.3894 74.8374 -0.0809766 21.8331 -0.856122 9.23511 TIMING: 47555500 CPU: 82225.1, 0.00935015/step Wall: 82225.1, 0.00935015/step, 6.34901 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47555500 1925.1643 10394.0370 6840.8431 85.0771 -81410.9923 631.4256 0.0000 0.0000 24488.4260 -37046.0190 311.2021 -61534.4451 -36864.3204 310.7137 -79.3249 -84.5223 350423.8915 3.6438 4.2342 PRESSURE: 47556000 176.424 167.757 -10.7274 167.757 308.004 264.021 -10.7274 264.021 731.407 GPRESSURE: 47556000 284.645 73.0746 -43.3966 71.1359 349.402 467.345 -118.572 150.309 748.99 PRESSAVG: 47556000 -54.9791 65.8221 5.26659 65.8221 61.8419 33.7579 5.26659 33.7579 30.4876 GPRESSAVG: 47556000 -56.0367 66.4912 6.36568 66.3977 62.7547 34.586 6.49107 33.2638 31.3179 TIMING: 47556000 CPU: 82229.7, 0.00930288/step Wall: 82229.7, 0.00930288/step, 6.31562 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47556000 1858.1417 10407.2182 6862.1492 93.0924 -81644.9654 685.6269 0.0000 0.0000 24280.3582 -37458.3788 308.5580 -61738.7370 -37277.4879 309.7085 405.2785 461.0124 348635.1448 12.4501 12.6786 LDB: ============= START OF LOAD BALANCING ============== 82233.1 LDB: ============== END OF LOAD BALANCING =============== 82233.1 LDB: =============== DONE WITH MIGRATION ================ 82233.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82233.5 LDB: Largest compute 3084 load 0.044745 is 13.6% of average load 0.328999 LDB: Average compute 0.011220 is 3.4% of average load 0.328999 LDB: TIME 82233.5 LOAD: AVG 0.328999 MAX 0.354361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82233.5 LOAD: AVG 0.328999 MAX 0.354361 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82233.5 LOAD: AVG 0.328999 MAX 0.346802 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82233.5 LDB: =============== DONE WITH MIGRATION ================ 82233.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47556500 -699.911 124.272 -256.286 124.272 242.55 -212.758 -256.286 -212.758 -209.169 GPRESSURE: 47556500 -654.391 223.183 -235.702 23.5527 221.119 -180.28 -149.272 -186.274 -186.608 PRESSAVG: 47556500 -19.7584 94.6821 -36.5347 94.6821 72.4199 56.3778 -36.5347 56.3778 0.572583 GPRESSAVG: 47556500 -19.7725 94.7283 -35.9027 95.8712 70.9272 56.5826 -39.8499 56.984 -0.306738 TIMING: 47556500 CPU: 82234.4, 0.00934964/step Wall: 82234.4, 0.00934964/step, 6.34607 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47556500 1916.6155 10526.9369 6829.0901 92.7453 -81211.8065 392.1388 0.0000 0.0000 24312.4223 -37141.8577 308.9654 -61454.2799 -36961.2706 309.8963 -222.1767 -206.6269 349657.3523 17.7447 16.9493 PRESSURE: 47557000 -253.249 -158.824 132.38 -158.824 26.4021 175.599 132.38 175.599 561.854 GPRESSURE: 47557000 -177.904 -205.717 101.636 -178.445 165.976 186.45 -14.6066 72.4682 426.098 PRESSAVG: 47557000 -26.948 79.3328 -47.0261 79.3328 52.3319 -4.17587 -47.0261 -4.17587 -21.6821 GPRESSAVG: 47557000 -25.1655 79.6454 -45.2825 80.4816 51.6719 -6.06754 -46.0091 -4.94335 -21.6857 TIMING: 47557000 CPU: 82239, 0.00926247/step Wall: 82239, 0.00926247/step, 6.28562 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47557000 1883.8752 10546.8556 6914.4028 94.7693 -81517.3947 540.5409 0.0000 0.0000 24650.6874 -36886.2634 313.2641 -61536.9508 -36701.9805 311.1844 111.6690 138.0565 348887.0263 1.2340 1.6069 PRESSURE: 47557500 -122.088 -245.237 -337.883 -245.237 -326.576 -88.1806 -337.883 -88.1806 -263.643 GPRESSURE: 47557500 -185.581 -255.439 -127.742 -180.627 -329.709 45.2394 -376.336 -169.957 -113.459 PRESSAVG: 47557500 -16.3755 51.7599 -21.0682 51.7599 -28.603 -22.89 -21.0682 -22.89 -24.8622 GPRESSAVG: 47557500 -17.16 51.7216 -23.009 52.8244 -30.0001 -21.7959 -19.7396 -23.5964 -23.9303 TIMING: 47557500 CPU: 82243.7, 0.00938401/step Wall: 82243.7, 0.00938401/step, 6.36679 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47557500 1869.5586 10583.0245 6896.9375 85.2271 -81279.3556 467.3485 0.0000 0.0000 24438.2019 -36939.0576 310.5639 -61377.2595 -36760.3930 311.9864 -237.4355 -209.5830 350826.1834 -23.2802 -23.6968 LDB: ============= START OF LOAD BALANCING ============== 82248.1 LDB: ============== END OF LOAD BALANCING =============== 82248.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82248.1 LDB: ============= START OF LOAD BALANCING ============== 82248.4 LDB: Largest compute 3084 load 0.045467 is 13.9% of average load 0.327016 LDB: Average compute 0.011174 is 3.4% of average load 0.327016 LDB: TIME 82248.4 LOAD: AVG 0.327016 MAX 0.356955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82248.4 LOAD: AVG 0.327016 MAX 0.356955 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82248.4 LOAD: AVG 0.327016 MAX 0.344614 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82248.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82248.4 PRESSURE: 47558000 472.518 65.4655 -55.957 65.4655 150.051 -62.6181 -55.957 -62.6181 -225.368 GPRESSURE: 47558000 354.633 66.5552 -64.4134 191.07 306.398 -57.1934 -271.73 -26.7953 -140.225 PRESSAVG: 47558000 24.9027 38.3122 -23.4803 38.3122 -38.0458 -0.971239 -23.4803 -0.971239 -6.76995 GPRESSAVG: 47558000 24.9375 38.4406 -22.4622 38.562 -37.2851 -3.27324 -26.0636 0.888159 -7.59526 TIMING: 47558000 CPU: 82248.4, 0.00934665/step Wall: 82248.4, 0.00934665/step, 6.34015 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47558000 1903.1911 10504.5828 6837.5730 83.0969 -81558.5569 681.7880 0.0000 0.0000 24473.5129 -37074.8123 311.0126 -61548.3252 -36893.3212 310.3336 132.4004 173.6018 350376.4185 -6.6377 -6.6476 PRESSURE: 47558500 284.617 149.241 -88.9929 149.241 -64.6103 -578.663 -88.9929 -578.663 -188.009 GPRESSURE: 47558500 246.877 6.86132 34.3591 231.383 -95.5967 -520.772 -141.547 -461.437 -28.285 PRESSAVG: 47558500 -5.8524 65.7342 16.3656 65.7342 -45.5266 18.201 16.3656 18.201 -24.0269 GPRESSAVG: 47558500 -4.62461 65.8054 16.5513 66.305 -44.3452 17.8586 15.8998 19.8999 -25.6937 TIMING: 47558500 CPU: 82253, 0.00925996/step Wall: 82253, 0.00925996/step, 6.28005 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47558500 1916.3925 10470.9739 6849.9224 81.8944 -81374.6236 609.7669 0.0000 0.0000 24362.3135 -37083.3600 309.5995 -61445.6735 -36913.8257 310.2988 10.6659 40.9986 351121.7214 -25.1353 -24.8878 PRESSURE: 47559000 181.681 335.773 -50.7319 335.773 -156.145 43.3058 -50.7319 43.3058 490.722 GPRESSURE: 47559000 97.6023 234.013 -50.1192 461.16 -68.8711 79.5404 -268.272 26.524 523.355 PRESSAVG: 47559000 7.49085 97.9275 -0.701547 97.9275 19.5828 -34.2328 -0.701547 -34.2328 -5.69455 GPRESSAVG: 47559000 8.08554 97.5213 0.0701306 97.743 19.5201 -33.9106 -0.712411 -34.0668 -6.13556 TIMING: 47559000 CPU: 82257.6, 0.00923061/step Wall: 82257.6, 0.00923061/step, 6.25887 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47559000 1933.9157 10351.2068 6914.9764 96.7418 -81098.0198 518.6469 0.0000 0.0000 24575.9744 -36706.5577 312.3147 -61282.5321 -36524.1723 310.2372 172.0862 184.0289 349971.2354 7.1264 7.1567 LDB: ============= START OF LOAD BALANCING ============== 82262.9 LDB: ============== END OF LOAD BALANCING =============== 82262.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82262.9 LDB: ============= START OF LOAD BALANCING ============== 82263.3 LDB: Largest compute 3084 load 0.045918 is 14.0% of average load 0.326849 LDB: Average compute 0.011198 is 3.4% of average load 0.326849 LDB: TIME 82263.3 LOAD: AVG 0.326849 MAX 0.359588 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82263.3 LOAD: AVG 0.326849 MAX 0.359588 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82263.3 LOAD: AVG 0.326849 MAX 0.344247 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82263.3 LDB: =============== DONE WITH MIGRATION ================ 82263.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47559500 -59.4058 -298.883 326.082 -298.883 89.4316 -108.925 326.082 -108.925 159.881 GPRESSURE: 47559500 -45.0748 -105.739 201.078 27.5376 151.11 -69.8416 407.242 -168.19 150.512 PRESSAVG: 47559500 19.5435 67.3959 9.15311 67.3959 63.0623 10.0484 9.15311 10.0484 21.9415 GPRESSAVG: 47559500 20.4783 67.2028 8.69716 68.3757 62.3161 8.02021 11.6981 10.3308 21.6565 TIMING: 47559500 CPU: 82262.3, 0.00935034/step Wall: 82262.3, 0.00935034/step, 6.33875 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47559500 1902.9444 10379.9005 6790.0908 89.2628 -81400.4707 664.0755 0.0000 0.0000 24245.1139 -37329.0828 308.1101 -61574.1967 -37155.4576 309.8725 63.3022 85.5159 350745.8657 34.8491 34.8170 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 -457.074 280.314 207.62 280.314 -123.762 269.084 207.62 269.084 -32.0673 GPRESSURE: 47560000 -250.867 109.383 250.325 295.654 -253.684 239.979 276.213 259.91 -27.9149 PRESSAVG: 47560000 -18.9003 71.1587 -62.4949 71.1587 -13.0022 -3.77079 -62.4949 -3.77079 -2.76986 GPRESSAVG: 47560000 -18.927 70.252 -62.1165 71.5129 -12.4786 -3.38714 -60.0521 -5.36056 -2.59772 TIMING: 47560000 CPU: 82267, 0.00940335/step Wall: 82267, 0.00940335/step, 6.37338 hours remaining, 3932.718750 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: 47560000 1901.9966 10459.6920 6890.0123 107.1048 -81557.2976 610.2824 0.0000 0.0000 24430.3947 -37157.8149 310.4646 -61588.2096 -36973.1222 309.4947 -204.3012 -177.4886 351679.2353 -11.5575 -11.3344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47560000 PRESSURE: 47560500 -159.308 149.226 -177.368 149.226 268.034 450.822 -177.368 450.822 265.166 GPRESSURE: 47560500 -101.931 57.7538 -149.542 237.023 257.175 516.51 -113.556 384.682 304.201 PRESSAVG: 47560500 0.998921 28.0616 -17.6914 28.0616 1.82566 -6.50652 -17.6914 -6.50652 -10.1868 GPRESSAVG: 47560500 1.12026 27.3102 -18.0744 26.9081 0.857833 -8.73476 -19.35 -5.05001 -11.9641 TIMING: 47560500 CPU: 82271.7, 0.00931122/step Wall: 82271.7, 0.00931122/step, 6.30965 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47560500 1855.5819 10384.5601 6800.8984 85.5923 -81456.9113 832.3682 0.0000 0.0000 24495.2963 -37002.6141 311.2894 -61497.9103 -36824.0428 310.1980 124.6308 153.1481 353674.0216 -2.4541 -3.3287 LDB: ============= START OF LOAD BALANCING ============== 82277.8 LDB: ============== END OF LOAD BALANCING =============== 82277.8 LDB: =============== DONE WITH MIGRATION ================ 82277.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82278.2 LDB: Largest compute 454 load 0.043524 is 13.2% of average load 0.328779 LDB: Average compute 0.011232 is 3.4% of average load 0.328779 LDB: TIME 82278.2 LOAD: AVG 0.328779 MAX 0.347872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82278.2 LOAD: AVG 0.328779 MAX 0.347872 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82278.2 LOAD: AVG 0.328779 MAX 0.346637 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82278.2 LDB: =============== DONE WITH MIGRATION ================ 82278.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47561000 1083.53 102.499 -81.4865 102.499 -105.829 -29.8752 -81.4865 -29.8752 -587.239 GPRESSURE: 47561000 942.49 185.722 -79.8151 74.2513 -73.9534 148.753 -101.473 -23.6146 -426.177 PRESSAVG: 47561000 -29.4234 65.0201 17.9465 65.0201 -6.14557 -10.5619 17.9465 -10.5619 32.9866 GPRESSAVG: 47561000 -29.0406 67.678 18.2 63.3192 -5.80175 -8.32669 19.2331 -12.0845 33.2415 TIMING: 47561000 CPU: 82276.3, 0.0092387/step Wall: 82276.3, 0.0092387/step, 6.25922 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47561000 1859.4149 10470.6598 6860.0672 91.2139 -81646.9066 706.8131 0.0000 0.0000 24372.5716 -37286.1660 309.7298 -61658.7375 -37114.0846 309.9699 130.1542 147.4533 350010.1014 -0.8608 -0.5336 PRESSURE: 47561500 397.417 191.081 2.45243 191.081 23.9614 -140.88 2.45243 -140.88 -278.231 GPRESSURE: 47561500 376.814 108.701 -14.7324 153.805 55.917 -173.774 254.559 -170.92 -206.455 PRESSAVG: 47561500 57.9011 90.5765 32.0562 90.5765 -42.6396 -2.79951 32.0562 -2.79951 -4.78955 GPRESSAVG: 47561500 56.4584 89.884 30.939 90.3989 -42.9921 -2.46846 31.6715 -2.98593 -2.69586 TIMING: 47561500 CPU: 82280.9, 0.00922472/step Wall: 82280.9, 0.00922471/step, 6.24846 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47561500 1935.0699 10319.8437 6850.3350 90.7794 -81730.3392 854.1230 0.0000 0.0000 24178.4898 -37501.6984 307.2634 -61680.1882 -37327.6225 309.1479 47.7160 75.4253 350713.9028 3.4906 3.5901 PRESSURE: 47562000 101.404 313.865 -54.4818 313.865 -10.369 -41.7831 -54.4818 -41.7831 -370.668 GPRESSURE: 47562000 73.5382 320.166 -50.081 291.765 15.2917 -56.0953 168.131 -85.1484 -294.269 PRESSAVG: 47562000 22.4402 61.7765 7.44496 61.7765 48.1328 -6.95732 7.44496 -6.95732 -4.16908 GPRESSAVG: 47562000 23.2655 61.3106 8.0375 60.9757 48.2968 -6.5205 7.56355 -5.47398 -3.52727 TIMING: 47562000 CPU: 82285.5, 0.00928283/step Wall: 82285.5, 0.00928283/step, 6.28654 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47562000 1938.6968 10426.7230 6849.7393 75.3585 -81703.0827 665.5720 0.0000 0.0000 24195.5929 -37551.4003 307.4807 -61746.9931 -37373.5011 308.6177 -93.2110 -68.4798 351495.9854 22.1346 22.6784 PRESSURE: 47562500 -204.417 90.9885 254.071 90.9885 76.8799 533.37 254.071 533.37 -276.308 GPRESSURE: 47562500 -196.003 100.474 51.0477 -137.396 145.012 470.144 239.738 365.108 -271.975 PRESSAVG: 47562500 -2.4636 71.8307 18.1217 71.8307 -58.9768 -14.9612 18.1217 -14.9612 22.8991 GPRESSAVG: 47562500 -1.16609 71.2796 15.0907 71.5873 -58.455 -14.4373 17.7585 -15.3234 23.8178 TIMING: 47562500 CPU: 82290.2, 0.00924416/step Wall: 82290.2, 0.00924416/step, 6.25906 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47562500 1946.2752 10545.8355 6881.9245 89.5299 -81396.3660 649.6915 0.0000 0.0000 24076.0090 -37207.1005 305.9611 -61283.1095 -37045.7076 308.9129 -134.6151 -107.6556 351512.9287 -12.8471 -11.9344 LDB: ============= START OF LOAD BALANCING ============== 82292.6 LDB: ============== END OF LOAD BALANCING =============== 82292.6 LDB: =============== DONE WITH MIGRATION ================ 82292.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82293 LDB: Largest compute 3084 load 0.048126 is 14.6% of average load 0.328889 LDB: Average compute 0.011195 is 3.4% of average load 0.328889 LDB: TIME 82293 LOAD: AVG 0.328889 MAX 0.357178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82293 LOAD: AVG 0.328889 MAX 0.357178 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82293 LOAD: AVG 0.328889 MAX 0.346658 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82293 LDB: =============== DONE WITH MIGRATION ================ 82293 Info: useSync: 1 useProxySync: 0 PRESSURE: 47563000 195.742 238.322 -212.416 238.322 -310.72 -58.3644 -212.416 -58.3644 358.539 GPRESSURE: 47563000 292.279 95.4732 -132.687 139.123 -244.853 -97.7712 -281.842 9.87403 212.483 PRESSAVG: 47563000 -27.4104 -30.0296 61.4725 -30.0296 -19.6666 -27.9381 61.4725 -27.9381 -22.4318 GPRESSAVG: 47563000 -26.0378 -29.4637 63.7965 -30.9303 -19.503 -29.1163 59.85 -27.7886 -22.767 TIMING: 47563000 CPU: 82294.8, 0.00923943/step Wall: 82294.8, 0.00923943/step, 6.25458 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47563000 1911.2589 10333.9649 6856.9400 80.7299 -81545.3314 760.4417 0.0000 0.0000 24387.8037 -37214.1924 309.9234 -61601.9960 -37031.1692 309.7860 81.1870 86.6362 350309.3848 -23.1696 -22.7693 PRESSURE: 47563500 287.162 -143.768 291.896 -143.768 537.736 -275.294 291.896 -275.294 306.06 GPRESSURE: 47563500 389.469 -22.0233 289.181 -57.6632 578.962 -424.794 87.8843 -146.348 232.245 PRESSAVG: 47563500 -70.1177 8.46116 28.4254 8.46116 15.6159 -14.1756 28.4254 -14.1756 22.8733 GPRESSAVG: 47563500 -68.7691 9.193 26.8832 10.3724 15.571 -12.1667 31.5382 -13.2639 21.4906 TIMING: 47563500 CPU: 82299.4, 0.00923479/step Wall: 82299.4, 0.00923479/step, 6.25016 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47563500 1809.6962 10492.5142 6826.6599 86.9990 -81961.3093 983.0696 0.0000 0.0000 24511.6037 -37250.7667 311.4967 -61762.3704 -37083.0440 309.2165 376.9860 400.2252 351106.2107 -10.5428 -10.5692 PRESSURE: 47564000 -7.66261 -412.419 -297.005 -412.419 1.47722 168.531 -297.005 168.531 -232.83 GPRESSURE: 47564000 105.549 -351.246 -386.656 -355.941 43.5256 3.64649 -183.933 117.602 -294.128 PRESSAVG: 47564000 -68.3046 29.9501 -31.8184 29.9501 82.6049 -103.582 -31.8184 -103.582 -4.78801 GPRESSAVG: 47564000 -69.7518 30.3586 -29.2651 29.0705 80.4308 -103.678 -31.3963 -106.085 -3.06766 TIMING: 47564000 CPU: 82304.1, 0.00929225/step Wall: 82304.1, 0.00929224/step, 6.28775 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47564000 1898.7850 10391.0575 6903.6613 97.5514 -81849.2929 827.2368 0.0000 0.0000 24366.1783 -37364.8226 309.6486 -61731.0009 -37192.2898 309.2741 -79.6717 -48.3509 351315.0087 3.1708 2.5371 LDB: ============= START OF LOAD BALANCING ============== 82307.4 LDB: ============== END OF LOAD BALANCING =============== 82307.4 LDB: =============== DONE WITH MIGRATION ================ 82307.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82307.8 LDB: Largest compute 3083 load 0.046541 is 14.2% of average load 0.327700 LDB: Average compute 0.011182 is 3.4% of average load 0.327700 LDB: TIME 82307.8 LOAD: AVG 0.3277 MAX 0.358127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82307.8 LOAD: AVG 0.3277 MAX 0.358127 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82307.8 LOAD: AVG 0.3277 MAX 0.344779 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82307.8 LDB: =============== DONE WITH MIGRATION ================ 82307.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47564500 -327.156 162.346 -170.96 162.346 36.195 365.487 -170.96 365.487 -385.622 GPRESSURE: 47564500 -383.291 126.348 -154.415 198.463 85.2848 231.759 -276.575 287.886 -341.928 PRESSAVG: 47564500 -12.148 14.7178 4.43701 14.7178 18.0688 -41.2435 4.43701 -41.2435 -5.04037 GPRESSAVG: 47564500 -11.3493 16.322 1.78293 12.5197 18.533 -43.8644 4.96267 -40.753 -4.14626 TIMING: 47564500 CPU: 82308.7, 0.00927998/step Wall: 82308.7, 0.00927999/step, 6.27817 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47564500 1896.7311 10396.9314 6872.5374 89.7975 -82079.9300 975.5256 0.0000 0.0000 24272.8529 -37575.5541 308.4626 -61848.4070 -37406.4341 308.7867 -225.5276 -213.3116 350348.4592 0.2935 1.0125 PRESSURE: 47565000 -288.893 118.09 -85.2833 118.09 -84.6722 95.1664 -85.2833 95.1664 -429.055 GPRESSURE: 47565000 -424.74 -6.24961 -164.596 152.81 28.7894 27.9646 -73.9937 -77.184 -311.021 PRESSAVG: 47565000 -41.2618 0.587305 -59.295 0.587305 43.7753 -42.0951 -59.295 -42.0951 -22.884 GPRESSAVG: 47565000 -41.1647 0.65693 -59.3888 -0.904526 44.6443 -39.7536 -59.9316 -42.1508 -22.8807 TIMING: 47565000 CPU: 82313.3, 0.0092687/step Wall: 82313.3, 0.0092687/step, 6.26925 hours remaining, 3932.718750 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: 47565000 1906.5855 10300.2592 6904.4304 84.0022 -81820.4598 836.9748 0.0000 0.0000 24351.0056 -37437.2020 309.4557 -61788.2077 -37265.7483 308.6919 -267.5399 -235.6572 350824.7914 -6.7902 -6.4670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47565000 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: 47565500 248.418 54.5675 66.1261 54.5675 304.082 120.688 66.1261 120.688 509.121 GPRESSURE: 47565500 352.139 52.5458 34.0798 53.0188 203.996 315.294 -89.0388 209.4 552.798 PRESSAVG: 47565500 -36.9414 45.3478 21.5861 45.3478 -11.3781 -12.8654 21.5861 -12.8654 25.8566 GPRESSAVG: 47565500 -36.8744 46.0306 22.1144 46.3481 -11.0467 -13.263 21.1093 -11.5344 27.0415 TIMING: 47565500 CPU: 82318, 0.0093179/step Wall: 82318, 0.0093179/step, 6.30123 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47565500 1856.1467 10449.6960 6940.3023 82.6513 -81665.8505 808.0767 0.0000 0.0000 24276.4620 -37252.5156 308.5084 -61528.9775 -37081.7847 308.9967 353.8738 369.6445 349775.6283 -7.4876 -6.9599 LDB: ============= START OF LOAD BALANCING ============== 82322.3 LDB: ============== END OF LOAD BALANCING =============== 82322.3 LDB: =============== DONE WITH MIGRATION ================ 82322.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82322.7 LDB: Largest compute 454 load 0.049545 is 15.1% of average load 0.328823 LDB: Average compute 0.011252 is 3.4% of average load 0.328823 LDB: TIME 82322.7 LOAD: AVG 0.328823 MAX 0.36227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82322.7 LOAD: AVG 0.328823 MAX 0.36227 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82322.7 LOAD: AVG 0.328823 MAX 0.346273 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82322.7 LDB: =============== DONE WITH MIGRATION ================ 82322.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47566000 -221.664 367.305 227.515 367.305 -323.487 -106.564 227.515 -106.564 208.959 GPRESSURE: 47566000 -225.83 251.548 179.538 266.911 -441.94 -254.615 316.147 -44.199 410.749 PRESSAVG: 47566000 -59.9751 24.3378 36.1695 24.3378 34.7198 -18.5443 36.1695 -18.5443 -11.2838 GPRESSAVG: 47566000 -60.4578 23.5941 34.6383 25.0024 37.1192 -19.6556 35.305 -19.2352 -11.4173 TIMING: 47566000 CPU: 82322.6, 0.00930986/step Wall: 82322.6, 0.00930986/step, 6.2945 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47566000 1906.3079 10466.0433 6868.4061 85.4504 -81851.6580 773.1458 0.0000 0.0000 24404.7742 -37347.5303 310.1390 -61752.3046 -37178.9294 309.9752 -112.0639 -85.6737 350139.7408 -12.1797 -11.5853 PRESSURE: 47566500 512.313 6.97843 45.3286 6.97843 -86.8499 -46.4109 45.3286 -46.4109 116.449 GPRESSURE: 47566500 445.108 204.27 -0.722444 53.4355 -141.717 24.9285 36.2454 8.06375 349.205 PRESSAVG: 47566500 -17.1158 41.318 42.2675 41.318 -1.59324 -17.8336 42.2675 -17.8336 21.2226 GPRESSAVG: 47566500 -18.1452 41.5915 43.5731 43.0096 -1.0713 -15.675 40.4543 -19.5607 21.0386 TIMING: 47566500 CPU: 82327.3, 0.0092271/step Wall: 82327.3, 0.0092271/step, 6.23726 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47566500 1921.8130 10485.3609 6844.1439 102.4254 -81540.7373 492.0097 0.0000 0.0000 24648.1902 -37046.7941 313.2324 -61694.9843 -36868.6288 310.2259 180.6372 217.5323 348746.6368 0.8379 0.6074 PRESSURE: 47567000 -172.855 -178.674 -10.9798 -178.674 63.2793 18.9014 -10.9798 18.9014 232.448 GPRESSURE: 47567000 -124.885 -112.924 -66.7628 -9.14273 128.409 40.6114 182.894 70.1016 235.675 PRESSAVG: 47567000 66.5349 -11.7447 -61.4896 -11.7447 17.5915 -6.59332 -61.4896 -6.59332 -9.44461 GPRESSAVG: 47567000 66.4736 -13.6402 -61.624 -12.6272 15.7262 -8.41426 -61.475 -6.85129 -8.30562 TIMING: 47567000 CPU: 82331.9, 0.00930945/step Wall: 82331.9, 0.00930945/step, 6.29163 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47567000 2001.2813 10469.2472 6903.0541 106.1382 -81735.9173 697.4033 0.0000 0.0000 24627.8087 -36930.9845 312.9734 -61558.7932 -36758.3041 311.3036 40.9572 79.7330 348500.1627 24.8939 24.6314 LDB: ============= START OF LOAD BALANCING ============== 82337.2 LDB: ============== END OF LOAD BALANCING =============== 82337.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82337.2 LDB: ============= START OF LOAD BALANCING ============== 82337.5 LDB: Largest compute 3084 load 0.046433 is 14.1% of average load 0.328214 LDB: Average compute 0.011205 is 3.4% of average load 0.328214 LDB: TIME 82337.5 LOAD: AVG 0.328214 MAX 0.355296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82337.5 LOAD: AVG 0.328214 MAX 0.355296 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82337.5 LOAD: AVG 0.328214 MAX 0.345905 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82337.5 LDB: =============== DONE WITH MIGRATION ================ 82337.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47567500 -304.246 204.975 -32.1653 204.975 -373.922 -173.394 -32.1653 -173.394 218.281 GPRESSURE: 47567500 -241.302 225.999 -83.7502 155.193 -307.877 -127.711 52.084 -238.612 148.304 PRESSAVG: 47567500 -22.8591 25.3341 -12.274 25.3341 -16.6008 -4.25722 -12.274 -4.25722 7.48617 GPRESSAVG: 47567500 -23.2136 27.9836 -12.8342 25.2644 -16.3903 -5.73555 -10.5076 -2.98847 8.1711 TIMING: 47567500 CPU: 82336.5, 0.00928505/step Wall: 82336.5, 0.00928505/step, 6.27386 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47567500 1930.5067 10524.4436 6862.9342 85.7498 -81388.7487 495.7690 0.0000 0.0000 24462.3823 -37026.9631 310.8711 -61489.3454 -36852.4341 311.2275 -153.2959 -133.6249 351144.7102 -10.6579 -10.4776 PRESSURE: 47568000 -640.418 125.186 -97.1475 125.186 -121.919 -187.56 -97.1475 -187.56 -382.968 GPRESSURE: 47568000 -658.541 322.35 21.3244 -2.09803 -131.669 -151.95 -105.146 -166.834 -339.798 PRESSAVG: 47568000 2.81961 36.3696 21.7198 36.3696 -43.6157 -22.4656 21.7198 -22.4656 17.1782 GPRESSAVG: 47568000 3.00735 36.4673 22.4134 36.3241 -43.985 -21.4624 20.4302 -22.7398 16.5432 TIMING: 47568000 CPU: 82341.2, 0.00923945/step Wall: 82341.2, 0.00923945/step, 6.24176 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47568000 1947.7922 10499.5317 6880.2715 94.4561 -81678.7917 717.7479 0.0000 0.0000 24292.7135 -37246.2788 308.7150 -61538.9923 -37063.9951 310.2406 -381.7680 -376.6695 351847.0843 -7.8726 -8.1448 PRESSURE: 47568500 84.6584 106.996 -415.718 106.996 15.4243 -77.0431 -415.718 -77.0431 -151.344 GPRESSURE: 47568500 10.0697 -37.38 -275.53 170.268 205.935 -161.294 -256.534 -24.5214 -136.44 PRESSAVG: 47568500 19.0144 48.1498 -9.0083 48.1498 -72.099 -4.23624 -9.0083 -4.23624 -25.8527 GPRESSAVG: 47568500 18.6664 49.5727 -9.3767 49.5324 -71.6426 -4.38455 -8.33705 -5.90742 -26.587 TIMING: 47568500 CPU: 82345.8, 0.00924837/step Wall: 82345.8, 0.00924837/step, 6.2465 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47568500 1933.6520 10513.0646 6836.8628 98.6477 -81498.2672 582.8365 0.0000 0.0000 24527.1744 -37006.0292 311.6945 -61533.2036 -36832.9829 309.8336 -17.0872 26.5215 349635.3721 -26.3124 -26.5211 LDB: ============= START OF LOAD BALANCING ============== 82352 LDB: ============== END OF LOAD BALANCING =============== 82352 LDB: =============== DONE WITH MIGRATION ================ 82352 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82352.3 LDB: Largest compute 3083 load 0.048328 is 14.7% of average load 0.328018 LDB: Average compute 0.011211 is 3.4% of average load 0.328018 LDB: TIME 82352.3 LOAD: AVG 0.328018 MAX 0.357884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82352.4 LOAD: AVG 0.328018 MAX 0.357884 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82352.4 LOAD: AVG 0.328018 MAX 0.34542 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82352.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82352.4 PRESSURE: 47569000 -83.79 -355.974 -124.008 -355.974 70.2345 328.352 -124.008 328.352 -185.008 GPRESSURE: 47569000 -56.919 -209.446 -58.4865 -470.658 79.0227 311.137 -137.788 334.208 -262.917 PRESSAVG: 47569000 -7.45897 7.98563 -72.8361 7.98563 3.7662 38.1239 -72.8361 38.1239 36.9958 GPRESSAVG: 47569000 -6.36848 9.32968 -74.3108 7.12996 3.69065 37.9168 -73.6351 39.2375 37.5375 TIMING: 47569000 CPU: 82350.5, 0.00931966/step Wall: 82350.5, 0.00931966/step, 6.29336 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47569000 1943.3924 10337.4686 6839.2140 87.9297 -81428.5490 638.3493 0.0000 0.0000 24550.7278 -37031.4673 311.9938 -61582.1951 -36840.4154 310.8032 -66.1878 -80.2711 349839.6945 11.1010 11.6199 PRESSURE: 47569500 35.1492 127.92 -37.2277 127.92 200.417 -230.696 -37.2277 -230.696 -100.671 GPRESSURE: 47569500 153.651 238.305 2.14747 69.8659 97.8546 -82.0471 -53.6444 -202.165 -10.6467 PRESSAVG: 47569500 74.6876 36.6729 3.68635 36.6729 -6.77866 19.5534 3.68635 19.5534 31.1857 GPRESSAVG: 47569500 72.3363 35.8085 3.78692 35.0594 -5.99379 18.2227 1.80204 17.9183 32.8527 TIMING: 47569500 CPU: 82355.1, 0.00926196/step Wall: 82355.1, 0.00926196/step, 6.25311 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47569500 1976.5098 10493.1536 6845.1191 89.6587 -81327.2213 626.3527 0.0000 0.0000 24250.3110 -37046.1164 308.1761 -61296.4274 -36876.2460 310.4489 44.9652 80.2862 349754.3545 33.0315 33.0651 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 120.182 -241.728 156.049 -241.728 -430.517 29.9043 156.049 29.9043 -29.4415 GPRESSURE: 47570000 127.451 -140.44 232.513 -114.163 -263.964 -142.868 36.2644 30.9834 -145.127 PRESSAVG: 47570000 -16.3229 25.47 -14.9459 25.47 34.3481 6.69303 -14.9459 6.69303 21.1878 GPRESSAVG: 47570000 -16.3322 25.3371 -14.2725 26.23 35.4327 5.29055 -14.3522 8.13209 20.1608 TIMING: 47570000 CPU: 82359.7, 0.00932417/step Wall: 82359.7, 0.00932417/step, 6.29381 hours remaining, 3932.718750 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: 47570000 1896.8596 10428.1905 6880.0044 85.8148 -81526.7711 619.1193 0.0000 0.0000 24424.8420 -37191.9405 310.3941 -61616.7825 -37012.6986 310.4690 -113.2587 -93.8799 348939.3368 13.0710 13.0871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47570000 PRESSURE: 47570500 39.8976 270.34 82.7076 270.34 -154.42 110.631 82.7076 110.631 -42.3894 GPRESSURE: 47570500 -71.4696 294.218 -100.913 397.497 9.05387 80.1675 87.095 101.771 82.1802 PRESSAVG: 47570500 32.8175 113.9 -39.575 113.9 -12.3237 63.5223 -39.575 63.5223 -2.73961 GPRESSAVG: 47570500 31.9879 113.709 -40.7737 114.243 -13.5123 63.6858 -37.4682 62.373 -3.30717 TIMING: 47570500 CPU: 82364.4, 0.00938128/step Wall: 82364.4, 0.00938128/step, 6.33106 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47570500 1918.4846 10500.8856 6832.4778 95.0274 -81504.1073 616.2180 0.0000 0.0000 24216.7906 -37324.2232 307.7501 -61541.0138 -37145.6701 309.9410 -52.3039 6.5882 349614.3453 5.9181 5.0561 LDB: ============= START OF LOAD BALANCING ============== 82366.9 LDB: ============== END OF LOAD BALANCING =============== 82366.9 LDB: =============== DONE WITH MIGRATION ================ 82366.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82367.3 LDB: Largest compute 3083 load 0.046720 is 14.2% of average load 0.329389 LDB: Average compute 0.011246 is 3.4% of average load 0.329389 LDB: TIME 82367.3 LOAD: AVG 0.329389 MAX 0.360432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82367.3 LOAD: AVG 0.329389 MAX 0.360432 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82367.3 LOAD: AVG 0.329389 MAX 0.346953 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82367.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82367.3 PRESSURE: 47571000 -494.679 74.8941 -270.409 74.8941 -165.304 555.364 -270.409 555.364 -32.0569 GPRESSURE: 47571000 -425.9 174.261 -333.43 33.6654 -238.305 583.238 -56.2393 457.286 -8.71921 PRESSAVG: 47571000 57.2659 71.1596 25.3877 71.1596 24.7813 57.0734 25.3877 57.0734 41.4845 GPRESSAVG: 47571000 56.4513 72.9913 24.8825 68.7033 25.4557 56.8096 24.5368 55.3738 42.4084 TIMING: 47571000 CPU: 82369.1, 0.00932945/step Wall: 82369.1, 0.00932945/step, 6.29479 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47571000 1952.9222 10363.0197 6936.6691 81.5404 -81523.5698 520.9534 0.0000 0.0000 24601.7605 -37066.7044 312.6424 -61668.4650 -36881.8084 310.5147 -230.6801 -224.3080 349966.4675 41.1772 41.4385 PRESSURE: 47571500 -37.5269 -23.1864 161.907 -23.1864 678.375 211.147 161.907 211.147 478.905 GPRESSURE: 47571500 212.574 -82.2133 188.616 -11.7254 556.183 310.66 60.9424 177.636 414.076 PRESSAVG: 47571500 -16.2263 84.4173 -37.6739 84.4173 0.228131 32.9626 -37.6739 32.9626 62.6235 GPRESSAVG: 47571500 -16.1676 81.8726 -37.9928 83.7492 -2.88781 33.2712 -36.5346 32.7121 61.5819 TIMING: 47571500 CPU: 82373.7, 0.00924703/step Wall: 82373.7, 0.00924703/step, 6.23789 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47571500 1928.7966 10355.0532 6904.6775 95.9836 -81382.4056 557.3813 0.0000 0.0000 24479.6802 -37060.8333 311.0910 -61540.5135 -36884.6699 310.4873 373.2513 394.2776 349610.3180 15.5418 14.1755 PRESSURE: 47572000 139.254 -20.7509 -57.917 -20.7509 -519.721 93.3155 -57.917 93.3155 -706.619 GPRESSURE: 47572000 9.38925 163.238 -18.1529 56.5932 -314.117 56.0987 117.727 -10.6407 -695.402 PRESSAVG: 47572000 5.80003 66.2907 3.06202 66.2907 21.3334 68.7844 3.06202 68.7844 -24.7077 GPRESSAVG: 47572000 5.28331 67.835 1.30935 66.4679 21.9996 69.5215 4.38701 70.5756 -25.8792 TIMING: 47572000 CPU: 82378.3, 0.0092426/step Wall: 82378.3, 0.00924259/step, 6.23362 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47572000 1920.0126 10663.8661 6924.3593 96.5805 -81468.7508 472.2359 0.0000 0.0000 24387.9781 -37003.7183 309.9256 -61391.6964 -36834.5793 310.9666 -362.3619 -333.3767 349597.8291 0.8086 0.4679 LDB: ============= START OF LOAD BALANCING ============== 82381.7 LDB: ============== END OF LOAD BALANCING =============== 82381.7 LDB: =============== DONE WITH MIGRATION ================ 82381.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82382.1 LDB: Largest compute 454 load 0.050282 is 15.3% of average load 0.328241 LDB: Average compute 0.011249 is 3.4% of average load 0.328241 LDB: TIME 82382.1 LOAD: AVG 0.328241 MAX 0.345767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82382.1 LOAD: AVG 0.328241 MAX 0.345767 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82382.1 LOAD: AVG 0.328241 MAX 0.345767 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82382.1 LDB: =============== DONE WITH MIGRATION ================ 82382.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47572500 -71.6344 161.055 -84.83 161.055 2.04297 52.7177 -84.83 52.7177 -332.045 GPRESSURE: 47572500 -54.2863 92.708 -7.55997 146.663 54.8673 18.5098 6.76125 67.0786 -351.604 PRESSAVG: 47572500 -27.6818 39.5523 26.8046 39.5523 0.426457 -50.0025 26.8046 -50.0025 -6.52797 GPRESSAVG: 47572500 -28.629 38.9648 30.1424 37.5118 0.336797 -49.925 26.3308 -50.3461 -5.98313 TIMING: 47572500 CPU: 82383, 0.00923428/step Wall: 82383, 0.00923428/step, 6.22673 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47572500 1890.2393 10345.7755 6870.1524 87.7720 -81187.3224 474.9138 0.0000 0.0000 24780.3727 -36738.0967 314.9122 -61518.4694 -36560.9289 312.2918 -133.8787 -117.0075 350701.3655 -11.2611 -11.4251 PRESSURE: 47573000 -262.508 44.4045 -303.087 44.4045 360.488 386.618 -303.087 386.618 -52.2719 GPRESSURE: 47573000 -94.6273 242.799 -226.158 72.8901 387.446 381.382 -158.872 296.315 -211.161 PRESSAVG: 47573000 27.1148 10.8814 -29.7884 10.8814 -52.0369 -27.2874 -29.7884 -27.2874 -9.13984 GPRESSAVG: 47573000 26.5217 9.75908 -29.2529 10.8538 -51.4121 -27.6409 -31.3946 -26.6473 -10.0955 TIMING: 47573000 CPU: 82387.6, 0.00928358/step Wall: 82387.6, 0.00928358/step, 6.25868 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47573000 1936.6246 10337.7556 6886.0282 80.4015 -81499.6627 663.8576 0.0000 0.0000 24391.7318 -37203.2634 309.9733 -61594.9951 -37019.5617 311.0635 15.2362 27.2194 349717.6717 -11.3540 -11.6620 PRESSURE: 47573500 -104.212 -65.932 79.9795 -65.932 -459.518 -264.689 79.9795 -264.689 -459.188 GPRESSURE: 47573500 -12.1044 -124.248 40.4669 -39.9451 -550.486 -271.061 85.7479 -136.694 -369.647 PRESSAVG: 47573500 42.4018 20.7204 -2.40477 20.7204 -73.3112 -21.2924 -2.40477 -21.2924 -4.90795 GPRESSAVG: 47573500 42.8359 21.3209 -1.40244 21.6575 -72.4821 -22.0653 -2.41655 -21.2266 -2.86968 TIMING: 47573500 CPU: 82392.2, 0.009212/step Wall: 82392.2, 0.009212/step, 6.20915 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47573500 1896.5372 10374.3239 6871.4931 95.1351 -81363.4693 504.7817 0.0000 0.0000 24436.7494 -37184.4489 310.5454 -61621.1983 -36998.0206 310.0750 -340.9725 -310.7457 351553.4267 -11.9391 -10.8386 LDB: ============= START OF LOAD BALANCING ============== 82396.5 LDB: ============== END OF LOAD BALANCING =============== 82396.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82396.5 LDB: ============= START OF LOAD BALANCING ============== 82396.9 LDB: Largest compute 3083 load 0.049359 is 15.0% of average load 0.328681 LDB: Average compute 0.011241 is 3.4% of average load 0.328681 LDB: TIME 82396.9 LOAD: AVG 0.328681 MAX 0.353282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82396.9 LOAD: AVG 0.328681 MAX 0.353282 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82396.9 LOAD: AVG 0.328681 MAX 0.346526 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82396.9 LDB: =============== DONE WITH MIGRATION ================ 82396.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47574000 -52.3202 111.211 -69.9445 111.211 -275.782 -26.8578 -69.9445 -26.8578 102.78 GPRESSURE: 47574000 1.44595 95.9758 -73.35 257.213 -267.349 30.7081 -24.4994 262.257 78.2064 PRESSAVG: 47574000 -0.736964 -8.39056 0.146555 -8.39056 -34.9762 -50.318 0.146555 -50.318 -8.80854 GPRESSAVG: 47574000 -1.14515 -8.25332 -1.18171 -8.61635 -35.3353 -51.685 -0.525097 -50.3905 -8.66864 TIMING: 47574000 CPU: 82396.8, 0.00926322/step Wall: 82396.8, 0.00926322/step, 6.24238 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47574000 1958.3220 10463.7798 6857.4405 77.3716 -81348.7067 506.7340 0.0000 0.0000 24362.6478 -37122.4109 309.6037 -61485.0587 -36947.7136 310.0411 -75.1074 -62.5656 350452.3611 -14.8406 -15.0497 PRESSURE: 47574500 -63.3368 127.737 -114.33 127.737 -403.645 -56.5671 -114.33 -56.5671 -483.227 GPRESSURE: 47574500 -64.996 62.1613 128.651 113.845 -496.044 31.2135 -300.976 -31.4918 -360.513 PRESSAVG: 47574500 -11.4877 24.7679 -40.538 24.7679 -4.1033 25.2079 -40.538 25.2079 -36.1073 GPRESSAVG: 47574500 -11.0864 22.333 -37.7106 24.45 -4.56087 23.8004 -41.4689 24.2278 -35.8221 TIMING: 47574500 CPU: 82401.5, 0.0092372/step Wall: 82401.5, 0.0092372/step, 6.22356 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47574500 1937.3767 10284.9428 6863.0808 91.5744 -81432.4584 512.0893 0.0000 0.0000 24397.0533 -37346.3410 310.0409 -61743.3943 -37165.3380 309.0528 -316.7362 -307.1843 351156.6723 -17.2328 -17.1564 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 -258.797 244.601 -127.715 244.601 -20.7194 -106.464 -127.715 -106.464 -213.798 GPRESSURE: 47575000 -244.998 228.536 -29.5874 253.898 75.417 -220.232 -61.8367 -186.149 -250.467 PRESSAVG: 47575000 16.561 -33.2298 -34.9043 -33.2298 -45.5428 8.02998 -34.9043 8.02998 34.5376 GPRESSAVG: 47575000 16.484 -32.5564 -37.6147 -34.6297 -45.2486 8.45985 -32.4398 8.05359 33.4619 TIMING: 47575000 CPU: 82406.1, 0.00928188/step Wall: 82406.1, 0.00928188/step, 6.25238 hours remaining, 3932.718750 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: 47575000 1917.9073 10372.1668 6916.8551 85.0644 -81250.6466 405.1599 0.0000 0.0000 24249.7538 -37303.7394 308.1690 -61553.4931 -37122.1019 308.7390 -164.4381 -140.0160 350480.6732 1.8519 1.5658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47575000 LDB: ============= START OF LOAD BALANCING ============== 82411.3 LDB: ============== END OF LOAD BALANCING =============== 82411.3 LDB: =============== DONE WITH MIGRATION ================ 82411.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82411.7 LDB: Largest compute 454 load 0.049630 is 15.1% of average load 0.328558 LDB: Average compute 0.011248 is 3.4% of average load 0.328558 LDB: TIME 82411.7 LOAD: AVG 0.328558 MAX 0.362298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82411.7 LOAD: AVG 0.328558 MAX 0.362298 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82411.7 LOAD: AVG 0.328558 MAX 0.3461 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82411.7 LDB: =============== DONE WITH MIGRATION ================ 82411.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47575500 337.368 225.597 151.413 225.597 -349.225 68.762 151.413 68.762 -267.413 GPRESSURE: 47575500 163.194 141.128 262.737 125.105 -86.8495 145.696 -35.5794 156.28 -272.33 PRESSAVG: 47575500 8.30515 43.3093 10.4071 43.3093 -11.1463 39.2238 10.4071 39.2238 11.7983 GPRESSAVG: 47575500 8.45963 44.0666 11.237 41.923 -11.4746 39.38 12.7317 40.2077 11.1996 TIMING: 47575500 CPU: 82410.7, 0.00929193/step Wall: 82410.7, 0.00929193/step, 6.25786 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47575500 1889.8459 10305.4700 6881.6223 85.6133 -81452.5507 717.9661 0.0000 0.0000 24324.7209 -37247.3122 309.1217 -61572.0332 -37083.7776 308.2795 -93.0901 -65.3284 351497.5924 2.9857 2.7282 PRESSURE: 47576000 855.771 87.8317 56.4398 87.8317 261.301 -389.737 56.4398 -389.737 466.526 GPRESSURE: 47576000 846.312 -56.826 198.994 -61.66 293.836 -230.808 -274.207 -329.521 413.464 PRESSAVG: 47576000 90.6659 78.59 49.9367 78.59 -50.3977 -63.9327 49.9367 -63.9327 5.02252 GPRESSAVG: 47576000 90.4719 77.807 49.0128 78.2317 -52.3289 -62.3853 47.8045 -64.447 3.13881 TIMING: 47576000 CPU: 82415.4, 0.00927424/step Wall: 82415.4, 0.00927424/step, 6.24466 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47576000 1900.1792 10470.9924 6864.2488 100.7788 -81652.7359 810.8084 0.0000 0.0000 24196.7087 -37309.0196 307.4949 -61505.7283 -37137.6525 308.5267 527.8663 517.8706 349591.2497 15.0969 13.7606 PRESSURE: 47576500 352.633 105.888 34.0567 105.888 -67.0784 52.2455 34.0567 52.2455 74.2516 GPRESSURE: 47576500 328.653 211.476 -4.44753 147.974 129.461 116.317 -4.81529 -57.5213 -29.776 PRESSAVG: 47576500 13.6266 76.2487 -12.9893 76.2487 -41.2986 -36.3753 -12.9893 -36.3753 4.6349 GPRESSAVG: 47576500 12.1682 76.1022 -12.7757 76.562 -40.1524 -37.7686 -13.7687 -35.5137 4.77992 TIMING: 47576500 CPU: 82420, 0.00925207/step Wall: 82420, 0.00925207/step, 6.22844 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47576500 1908.7190 10451.9877 6816.0829 83.8705 -81744.4509 750.9971 0.0000 0.0000 24209.1745 -37523.6192 307.6533 -61732.7937 -37351.7297 308.9004 119.9354 142.7793 349218.6166 -7.6790 -7.7348 LDB: ============= START OF LOAD BALANCING ============== 82426.2 LDB: ============== END OF LOAD BALANCING =============== 82426.2 LDB: =============== DONE WITH MIGRATION ================ 82426.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82426.5 LDB: Largest compute 454 load 0.045800 is 13.9% of average load 0.330441 LDB: Average compute 0.011293 is 3.4% of average load 0.330441 LDB: TIME 82426.5 LOAD: AVG 0.330441 MAX 0.354571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82426.5 LOAD: AVG 0.330441 MAX 0.354571 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82426.5 LOAD: AVG 0.330441 MAX 0.347505 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82426.5 LDB: =============== DONE WITH MIGRATION ================ 82426.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47577000 554.421 -401.828 102.821 -401.828 285.806 202.89 102.821 202.89 279.633 GPRESSURE: 47577000 496.418 -414.048 132.988 -435.221 366.4 321.657 59.7831 419.512 224.207 PRESSAVG: 47577000 24.1452 37.7073 13.4105 37.7073 -24.7768 33.7612 13.4105 33.7612 -1.34794 GPRESSAVG: 47577000 23.7984 39.0398 12.3857 36.3136 -25.0951 35.2979 14.0142 33.2972 -1.17017 TIMING: 47577000 CPU: 82424.6, 0.00925696/step Wall: 82424.6, 0.00925696/step, 6.23045 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47577000 1876.5385 10427.3115 6816.5538 81.5297 -81460.7450 557.9011 0.0000 0.0000 24363.9682 -37336.9423 309.6205 -61700.9105 -37147.0455 309.6858 373.2865 362.3419 349610.7212 -0.6598 -0.8223 PRESSURE: 47577500 -116.525 -12.6175 11.7148 -12.6175 -193.978 76.6183 11.7148 76.6183 -183.364 GPRESSURE: 47577500 -30.8278 110.617 113.27 94.8531 -196.728 33.8526 144.907 111.537 -250.017 PRESSAVG: 47577500 21.3026 76.1662 -31.9541 76.1662 -39.1944 48.4772 -31.9541 48.4772 6.4047 GPRESSAVG: 47577500 22.8682 76.5936 -31.1532 77.6389 -38.9585 48.1766 -31.2151 47.7315 6.41572 TIMING: 47577500 CPU: 82429.3, 0.00927326/step Wall: 82429.3, 0.00927326/step, 6.24013 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47577500 1908.9035 10468.5962 6840.7125 86.7501 -81406.6926 609.4192 0.0000 0.0000 24370.6983 -37121.6127 309.7060 -61492.3111 -36946.8787 310.2733 -164.6222 -159.1911 349743.3210 -3.8290 -3.2248 PRESSURE: 47578000 95.1585 -105.615 72.5606 -105.615 280.446 0.806391 72.5606 0.80639 -11.4964 GPRESSURE: 47578000 151.803 -22.4562 18.8012 -60.4458 386.548 -68.8145 58.0239 132.305 -130.947 PRESSAVG: 47578000 89.718 19.7487 6.55644 19.7487 -65.3752 47.0878 6.55644 47.0878 2.8887 GPRESSAVG: 47578000 88.9621 16.737 6.66573 20.1135 -64.2681 47.5819 4.53769 47.1187 3.15965 TIMING: 47578000 CPU: 82433.9, 0.00933308/step Wall: 82433.9, 0.00933308/step, 6.27909 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47578000 1947.5537 10459.9220 6839.3306 97.6439 -81388.6235 642.6907 0.0000 0.0000 24379.4059 -37022.0766 309.8167 -61401.4825 -36838.3033 311.1148 121.3693 135.8013 349713.1830 9.0772 9.2845 PRESSURE: 47578500 166.92 -142.406 -116.474 -142.406 -817.01 202.388 -116.474 202.388 37.4747 GPRESSURE: 47578500 194.267 -266.801 -98.5284 -36.6723 -726.669 107.019 -125.336 282.775 -60.8228 PRESSAVG: 47578500 62.5861 9.90643 -43.4442 9.90643 -56.0019 7.50922 -43.4442 7.50922 1.73863 GPRESSAVG: 47578500 63.7076 10.3339 -44.5039 10.4521 -55.4401 7.21517 -44.8429 6.80906 0.24652 TIMING: 47578500 CPU: 82438.6, 0.00927967/step Wall: 82438.6, 0.00927967/step, 6.24187 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47578500 1915.9717 10585.6609 6833.5277 82.7179 -81543.3259 554.4505 0.0000 0.0000 24500.2968 -37070.7004 311.3530 -61570.9972 -36890.3646 309.5733 -204.2053 -197.7417 350014.8496 2.7743 2.8380 LDB: ============= START OF LOAD BALANCING ============== 82441 LDB: ============== END OF LOAD BALANCING =============== 82441 LDB: =============== DONE WITH MIGRATION ================ 82441 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82441.4 LDB: Largest compute 3084 load 0.047740 is 14.5% of average load 0.329003 LDB: Average compute 0.011243 is 3.4% of average load 0.329003 LDB: TIME 82441.4 LOAD: AVG 0.329003 MAX 0.362712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82441.4 LOAD: AVG 0.329003 MAX 0.362712 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82441.4 LOAD: AVG 0.329003 MAX 0.346001 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82441.4 LDB: =============== DONE WITH MIGRATION ================ 82441.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47579000 191.581 -5.02398 125.35 -5.02398 887.22 17.0009 125.35 17.0009 715.844 GPRESSURE: 47579000 330.426 61.4455 4.16732 -19.1135 800.063 55.4262 -130.867 137.642 710.593 PRESSAVG: 47579000 24.4309 56.7311 -35.6128 56.7311 -53.1709 1.76723 -35.6128 1.76723 17.5062 GPRESSAVG: 47579000 23.0346 56.3999 -35.4988 59.4 -53.5582 1.24773 -35.3849 1.29888 17.1301 TIMING: 47579000 CPU: 82443.2, 0.00930513/step Wall: 82443.2, 0.00930513/step, 6.2577 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47579000 1902.6047 10451.6135 6852.4154 99.4181 -81896.8031 870.6547 0.0000 0.0000 24567.3972 -37152.6996 312.2057 -61720.0968 -36977.4985 309.4556 598.2149 613.6940 347839.7489 -3.7446 -4.4645 PRESSURE: 47579500 240.85 -14.2539 103.663 -14.2539 866.04 106.399 103.663 106.399 535.378 GPRESSURE: 47579500 277.006 256.706 82.6222 -130.106 732.562 65.3908 94.6554 251.694 642.342 PRESSAVG: 47579500 98.2792 -11.3314 -46.2792 -11.3314 -82.5444 -32.4994 -46.2792 -32.4994 1.5319 GPRESSAVG: 47579500 99.0925 -12.7742 -45.0763 -12.0003 -81.8581 -31.1393 -46.7848 -33.4553 1.11483 TIMING: 47579500 CPU: 82447.9, 0.00924273/step Wall: 82447.9, 0.00924273/step, 6.21445 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47579500 1784.3226 10545.6675 6847.4280 75.7854 -81666.3270 796.2092 0.0000 0.0000 24481.6012 -37135.3131 311.1154 -61616.9142 -36953.8478 309.6505 547.4224 550.6367 349542.3776 5.7556 6.1164 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 20.0931 -423.513 -47.9277 -423.513 -73.7724 -177.743 -47.9277 -177.743 -109.53 GPRESSURE: 47580000 122.989 -418.558 -125.73 -489.603 -74.0836 -195.102 -33.3148 -10.4793 -126.019 PRESSAVG: 47580000 30.5765 -9.92754 37.0567 -9.92754 -12.5539 -46.7301 37.0567 -46.7301 -21.8038 GPRESSAVG: 47580000 30.2761 -9.1855 38.0584 -10.6972 -10.3095 -45.4395 36.794 -45.4894 -21.869 TIMING: 47580000 CPU: 82452.5, 0.00930247/step Wall: 82452.5, 0.00930247/step, 6.25333 hours remaining, 3932.718750 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: 47580000 1828.6842 10387.8390 6809.7325 89.5399 -81094.1733 543.0944 0.0000 0.0000 24366.0256 -37069.2577 309.6466 -61435.2833 -36897.4590 310.0077 -54.4030 -25.7046 351639.9637 -1.2604 -0.6341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47580000 LDB: ============= START OF LOAD BALANCING ============== 82455.9 LDB: ============== END OF LOAD BALANCING =============== 82455.9 LDB: =============== DONE WITH MIGRATION ================ 82455.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82456.3 LDB: Largest compute 3084 load 0.048636 is 14.8% of average load 0.327539 LDB: Average compute 0.011208 is 3.4% of average load 0.327539 LDB: TIME 82456.3 LOAD: AVG 0.327539 MAX 0.351679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82456.3 LOAD: AVG 0.327539 MAX 0.351679 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82456.3 LOAD: AVG 0.327539 MAX 0.34533 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82456.3 LDB: =============== DONE WITH MIGRATION ================ 82456.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47580500 201.034 -201.818 38.4429 -201.818 -52.9734 273.015 38.4429 273.015 -149.947 GPRESSURE: 47580500 236.176 -125.685 -30.9715 -258.418 -40.4255 148.206 -46.4585 108.754 -173.606 PRESSAVG: 47580500 88.1439 -48.3194 11.363 -48.3194 -54.022 -75.2598 11.363 -75.2598 -7.25149 GPRESSAVG: 47580500 87.5443 -48.4197 11.132 -46.8112 -54.9687 -74.7892 10.465 -75.2923 -6.84306 TIMING: 47580500 CPU: 82457.2, 0.00932804/step Wall: 82457.2, 0.00932804/step, 6.26922 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47580500 1819.5234 10410.5465 6852.8936 83.3734 -81378.0722 591.9591 0.0000 0.0000 24482.8993 -37136.8769 311.1319 -61619.7762 -36956.9329 309.7582 -0.6290 7.3815 350446.0451 8.9568 8.5775 PRESSURE: 47581000 392.539 -320.868 -423.035 -320.868 206.605 -101.949 -423.035 -101.949 314.03 GPRESSURE: 47581000 462.234 -221.18 -354.632 -287.795 178.108 -68.4722 -668.751 -78.9055 342.336 PRESSAVG: 47581000 10.2909 13.1018 -49.0384 13.1018 -47.1788 -46.8943 -49.0384 -46.8943 29.0626 GPRESSAVG: 47581000 10.1159 10.8073 -48.4016 13.7476 -44.0117 -46.4926 -49.2138 -46.8263 28.0083 TIMING: 47581000 CPU: 82461.8, 0.00929151/step Wall: 82461.8, 0.00929151/step, 6.24338 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47581000 1876.1764 10548.3970 6880.8450 103.5075 -81714.5712 828.2014 0.0000 0.0000 24456.8809 -37020.5629 310.8012 -61477.4439 -36848.4612 310.4408 304.3909 327.5592 349820.5079 -2.6085 -1.9625 PRESSURE: 47581500 106.834 -201.763 65.99 -201.763 108.591 231.378 65.99 231.378 124.253 GPRESSURE: 47581500 145.382 -194.899 95.5166 -101.627 61.6322 138.851 213.144 296.584 146.185 PRESSAVG: 47581500 92.8683 -2.18016 -23.9638 -2.18016 -14.2223 21.1255 -23.9638 21.1255 -7.75724 GPRESSAVG: 47581500 93.2799 -0.627839 -23.4412 -1.2797 -16.2097 20.4914 -24.5969 21.9276 -6.06634 TIMING: 47581500 CPU: 82466.5, 0.00929915/step Wall: 82466.5, 0.00929915/step, 6.24722 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47581500 1899.7896 10401.3832 6932.0449 83.1541 -81710.2503 821.3557 0.0000 0.0000 24552.7359 -37019.7869 312.0194 -61572.5228 -36837.8520 310.8991 113.2262 117.7333 351154.4519 23.6296 23.6680 LDB: ============= START OF LOAD BALANCING ============== 82470.8 LDB: ============== END OF LOAD BALANCING =============== 82470.8 LDB: =============== DONE WITH MIGRATION ================ 82470.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82471.2 LDB: Largest compute 3084 load 0.046275 is 14.0% of average load 0.329411 LDB: Average compute 0.011201 is 3.4% of average load 0.329411 LDB: TIME 82471.2 LOAD: AVG 0.329411 MAX 0.355747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82471.2 LOAD: AVG 0.329411 MAX 0.355747 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82471.2 LOAD: AVG 0.329411 MAX 0.34713 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82471.2 LDB: =============== DONE WITH MIGRATION ================ 82471.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47582000 480.431 253.478 29.4312 253.478 753.193 -125.129 29.4312 -125.129 680.015 GPRESSURE: 47582000 531.933 427.101 177.186 332.608 721.843 -249.725 -13.0872 -204.445 666.406 PRESSAVG: 47582000 51.8677 4.94269 -7.2289 4.94269 -64.8943 -4.09117 -7.2289 -4.09117 -4.09794 GPRESSAVG: 47582000 50.7262 4.67404 -6.27158 4.20049 -64.8638 -2.37028 -7.59935 -2.13595 -3.72123 TIMING: 47582000 CPU: 82471.1, 0.00930226/step Wall: 82471.1, 0.00930226/step, 6.24802 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47582000 1907.5130 10486.7089 6802.1784 86.1461 -81579.2662 715.1663 0.0000 0.0000 24470.5073 -37111.0462 310.9744 -61581.5535 -36921.5986 310.5857 637.8795 640.0606 348260.1737 -5.7082 -5.9530 PRESSURE: 47582500 55.3208 164.576 -90.7726 164.576 331.806 225.722 -90.7726 225.722 590.993 GPRESSURE: 47582500 253.474 309.36 -163.649 255.81 326.806 151.908 -21.1996 250.305 437.527 PRESSAVG: 47582500 2.32011 87.7667 -44.6723 87.7667 65.6907 82.7894 -44.6723 82.7894 16.376 GPRESSAVG: 47582500 0.987781 85.4791 -43.8056 90.3875 65.858 81.4861 -43.9668 83.5084 15.0507 TIMING: 47582500 CPU: 82475.8, 0.00929419/step Wall: 82475.8, 0.00929419/step, 6.24131 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47582500 1855.2341 10327.6335 6871.3292 99.1246 -81173.7171 560.7110 0.0000 0.0000 24401.0805 -37058.6042 310.0921 -61459.6847 -36881.0507 310.4362 326.0397 339.2689 349154.4070 28.1289 27.2988 PRESSURE: 47583000 -167.461 14.7904 -314.115 14.7904 -232.097 187.722 -314.115 187.722 -464.363 GPRESSURE: 47583000 -257.175 -94.8981 -189.099 -16.6122 -124.701 70.5685 -319.017 372.759 -418.206 PRESSAVG: 47583000 20.9481 -0.972528 -17.9952 -0.972528 3.50912 19.0081 -17.9952 19.0081 -12.9573 GPRESSAVG: 47583000 21.5405 -0.8223 -16.8719 -1.46131 2.7225 21.6557 -18.906 20.9781 -12.7042 TIMING: 47583000 CPU: 82480.4, 0.00923533/step Wall: 82480.4, 0.00923533/step, 6.2005 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47583000 1901.2240 10508.4052 6870.1749 87.1430 -81586.3860 665.6477 0.0000 0.0000 24364.6321 -37189.1591 309.6289 -61553.7912 -37016.2424 310.5977 -287.9735 -266.6942 351765.6144 3.8333 3.8529 LDB: ============= START OF LOAD BALANCING ============== 82485.6 LDB: ============== END OF LOAD BALANCING =============== 82485.6 LDB: =============== DONE WITH MIGRATION ================ 82485.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82486 LDB: Largest compute 3084 load 0.048381 is 14.7% of average load 0.329268 LDB: Average compute 0.011254 is 3.4% of average load 0.329268 LDB: TIME 82486 LOAD: AVG 0.329268 MAX 0.354481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82486 LOAD: AVG 0.329268 MAX 0.354481 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82486 LOAD: AVG 0.329268 MAX 0.346424 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82486 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82486 PRESSURE: 47583500 721.13 259.407 16.5876 259.407 -57.6196 158.77 16.5876 158.77 373.028 GPRESSURE: 47583500 645.496 210.427 331.558 300.856 60.6466 113.482 -35.8598 205.935 400.461 PRESSAVG: 47583500 -10.2972 20.6175 -18.3106 20.6175 -5.32867 12.4722 -18.3106 12.4722 25.3708 GPRESSAVG: 47583500 -9.26017 21.4667 -19.7436 21.3868 -5.5185 12.7298 -17.2021 10.4066 24.3795 TIMING: 47583500 CPU: 82485, 0.00925623/step Wall: 82485, 0.00925623/step, 6.21325 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47583500 1848.1997 10425.4190 6845.9214 95.0642 -81517.9240 781.6937 0.0000 0.0000 24531.4444 -36990.1815 311.7488 -61521.6259 -36809.5787 309.5761 345.5127 368.8679 349693.6750 3.2483 3.2003 PRESSURE: 47584000 -152.78 11.5904 -295.678 11.5904 -401.332 -50.5496 -295.678 -50.5496 513.727 GPRESSURE: 47584000 -77.9273 -43.4215 -158.204 128.059 -327.111 60.045 -94.8144 20.517 425.922 PRESSAVG: 47584000 24.9382 -27.3511 -40.2655 -27.3511 -39.1812 11.0284 -40.2655 11.0284 -7.24399 GPRESSAVG: 47584000 25.5391 -27.9216 -41.1567 -28.0502 -39.4657 10.9606 -39.3237 9.93795 -8.34836 TIMING: 47584000 CPU: 82489.6, 0.00922834/step Wall: 82489.6, 0.00922834/step, 6.19324 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47584000 1848.7243 10534.2837 6841.2639 86.9104 -81526.6003 747.9500 0.0000 0.0000 24534.8862 -36932.5817 311.7925 -61467.4679 -36750.3975 311.5346 -13.4618 6.9610 350275.8794 -7.1623 -7.4250 PRESSURE: 47584500 174.162 79.7589 122.363 79.7589 -530.772 -249.784 122.363 -249.784 -189.638 GPRESSURE: 47584500 200.556 -45.1343 6.27987 124.374 -381.318 -104.983 235.441 -300.159 -269.435 PRESSAVG: 47584500 -22.4084 29.0684 34.9075 29.0684 23.4001 -41.256 34.9075 -41.256 -22.0307 GPRESSAVG: 47584500 -23.3707 27.285 37.1746 29.2148 24.3216 -40.9549 32.816 -39.6976 -21.7563 TIMING: 47584500 CPU: 82494.3, 0.00926656/step Wall: 82494.3, 0.00926656/step, 6.2176 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47584500 1925.3154 10456.0064 6861.3367 98.9477 -81140.4008 528.5484 0.0000 0.0000 24371.6907 -36898.5554 309.7186 -61270.2462 -36723.7740 311.2574 -182.0829 -150.0658 350177.8131 -7.0130 -6.9351 LDB: ============= START OF LOAD BALANCING ============== 82500.4 LDB: ============== END OF LOAD BALANCING =============== 82500.4 LDB: =============== DONE WITH MIGRATION ================ 82500.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82500.8 LDB: Largest compute 454 load 0.045121 is 13.7% of average load 0.329034 LDB: Average compute 0.011267 is 3.4% of average load 0.329034 LDB: TIME 82500.8 LOAD: AVG 0.329034 MAX 0.356498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82500.8 LOAD: AVG 0.329034 MAX 0.356498 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82500.8 LOAD: AVG 0.329034 MAX 0.346054 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82500.8 LDB: =============== DONE WITH MIGRATION ================ 82500.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47585000 -451.211 422.471 281.585 422.471 359.462 -104.619 281.585 -104.619 -322.871 GPRESSURE: 47585000 -213.888 538.48 152.329 401.179 126.775 13.1238 206.414 -64.512 -273.667 PRESSAVG: 47585000 -43.8994 3.92818 34.2676 3.92818 47.5821 -48.9082 34.2676 -48.9082 24.0078 GPRESSAVG: 47585000 -42.6291 5.00145 33.9163 4.86011 45.8392 -49.694 34.9564 -48.3905 25.1491 TIMING: 47585000 CPU: 82498.9, 0.00933047/step Wall: 82498.9, 0.00933047/step, 6.25919 hours remaining, 3932.718750 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: 47585000 1898.7809 10432.3825 6875.9115 75.3559 -81188.0576 338.4432 0.0000 0.0000 24508.7683 -37058.4154 311.4606 -61567.1837 -36876.6052 310.6548 -138.2066 -120.2599 349333.2061 9.2302 9.4531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47585000 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: 47585500 -147.013 -98.6237 -347.2 -98.6237 91.5101 -225.427 -347.2 -225.427 -137.665 GPRESSURE: 47585500 -133.309 13.5922 -395.15 -75.175 56.5473 -71.6737 -311.9 -288.118 -38.2661 PRESSAVG: 47585500 -105.611 13.3547 -16.057 13.3547 40.5416 19.3841 -16.057 19.3841 33.8031 GPRESSAVG: 47585500 -106.897 14.8691 -17.3732 10.6349 41.9628 21.7374 -12.7617 19.7076 34.1233 TIMING: 47585500 CPU: 82503.6, 0.00925383/step Wall: 82503.6, 0.00925383/step, 6.20649 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47585500 1845.6596 10501.9665 6838.8311 85.4364 -81438.8008 643.9232 0.0000 0.0000 24424.1397 -37098.8443 310.3851 -61522.9840 -36927.8657 310.3960 -64.3893 -38.3425 350223.2039 -10.4222 -10.2703 PRESSURE: 47586000 364.016 144.559 163.366 144.559 74.3628 -18.353 163.366 -18.353 142.898 GPRESSURE: 47586000 306.205 28.6843 -65.9553 259.912 15.6602 -112.026 241.104 29.1259 309.712 PRESSAVG: 47586000 -10.4558 2.22193 -71.635 2.22193 65.6383 10.6255 -71.635 10.6255 -0.271422 GPRESSAVG: 47586000 -10.7329 1.74035 -70.3313 4.49526 63.5729 9.58742 -70.4894 11.9724 0.488729 TIMING: 47586000 CPU: 82508.2, 0.00926508/step Wall: 82508.2, 0.00926508/step, 6.21275 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47586000 1955.5604 10469.5400 6862.1363 76.6464 -81418.9603 666.7576 0.0000 0.0000 24421.0889 -36967.2306 310.3464 -61388.3195 -36787.9785 311.3441 193.7587 210.5257 349159.4121 18.3037 17.7763 PRESSURE: 47586500 -21.7902 59.573 311.376 59.573 -470.715 296.205 311.376 296.205 213.236 GPRESSURE: 47586500 55.7399 -27.0903 304.676 36.6139 -380.566 351.063 139.967 433.553 101.659 PRESSAVG: 47586500 12.3816 18.8619 2.92451 18.8619 -14.8164 61.1822 2.92451 61.1822 10.4191 GPRESSAVG: 47586500 11.9087 18.4916 1.41129 20.048 -13.7463 60.7538 3.77334 60.6336 7.80934 TIMING: 47586500 CPU: 82512.8, 0.0092461/step Wall: 82512.8, 0.0092461/step, 6.19874 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47586500 1931.8106 10384.2121 6802.9571 97.5279 -81368.7649 498.7828 0.0000 0.0000 24437.9317 -37215.5428 310.5604 -61653.4745 -37032.5970 310.4425 -93.0898 -74.3890 348982.4946 2.6614 1.9906 LDB: ============= START OF LOAD BALANCING ============== 82515.3 LDB: ============== END OF LOAD BALANCING =============== 82515.3 LDB: =============== DONE WITH MIGRATION ================ 82515.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82515.6 LDB: Largest compute 732 load 0.045078 is 13.7% of average load 0.329585 LDB: Average compute 0.011260 is 3.4% of average load 0.329585 LDB: TIME 82515.6 LOAD: AVG 0.329585 MAX 0.350358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82515.6 LOAD: AVG 0.329585 MAX 0.350358 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82515.6 LOAD: AVG 0.329585 MAX 0.347397 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82515.6 LDB: =============== DONE WITH MIGRATION ================ 82515.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47587000 147.684 46.0646 -386.695 46.0646 -84.4978 130.516 -386.695 130.516 -75.5595 GPRESSURE: 47587000 108.513 -57.8324 -310.451 263.962 1.41034 166.893 -578.809 -37.9984 -11.3896 PRESSAVG: 47587000 -18.9293 41.5243 -19.3332 41.5243 -5.23595 15.3488 -19.3332 15.3488 2.76118 GPRESSAVG: 47587000 -18.6128 41.9761 -19.1708 41.3681 -6.12173 15.9717 -18.6559 15.3619 3.95735 TIMING: 47587000 CPU: 82517.5, 0.00929975/step Wall: 82517.5, 0.00929975/step, 6.23342 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47587000 1898.1814 10482.1048 6824.5347 100.1658 -81503.6302 629.4090 0.0000 0.0000 24395.8162 -37173.4183 310.0252 -61569.2345 -37006.9188 309.8996 -4.1245 32.8446 349634.4627 -7.1347 -6.9257 PRESSURE: 47587500 -23.3435 346.54 -223.262 346.54 -103.206 218.431 -223.262 218.431 175.181 GPRESSURE: 47587500 130.544 385.071 -196.811 208.134 -119.954 293.571 -209.457 140.988 116.764 PRESSAVG: 47587500 -46.8039 63.6749 0.300791 63.6749 58.49 -48.059 0.300791 -48.059 -29.2876 GPRESSAVG: 47587500 -46.2008 62.5337 0.265474 63.685 56.485 -48.2058 -1.24832 -46.2843 -30.1014 TIMING: 47587500 CPU: 82522.1, 0.0092442/step Wall: 82522.1, 0.0092442/step, 6.1949 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47587500 1919.1917 10383.9847 6902.9663 80.8929 -81689.9635 692.7952 0.0000 0.0000 24451.9029 -37258.2299 310.7380 -61710.1328 -37078.4052 310.6602 16.2105 42.4513 350052.1499 -5.8672 -6.6057 PRESSURE: 47588000 -65.3069 -100.628 -399.511 -100.628 611.522 -211.522 -399.511 -211.522 275.045 GPRESSURE: 47588000 70.307 -245.07 -357.121 -99.727 530.663 -280.298 -329.152 -141.658 289.402 PRESSAVG: 47588000 -41.6503 14.1562 18.9995 14.1562 62.1365 14.6173 18.9995 14.6173 25.5045 GPRESSAVG: 47588000 -40.6602 15.3216 19.5689 14.324 62.6384 14.0499 20.4442 16.0529 25.7987 TIMING: 47588000 CPU: 82526.7, 0.00924186/step Wall: 82526.7, 0.00924186/step, 6.19204 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47588000 1947.4579 10407.4494 6860.6582 98.1724 -81742.3738 701.2512 0.0000 0.0000 24139.1195 -37588.2652 306.7631 -61727.3847 -37412.5173 308.8275 273.7532 296.7908 349341.9845 15.3302 15.9256 LDB: ============= START OF LOAD BALANCING ============== 82530.1 LDB: ============== END OF LOAD BALANCING =============== 82530.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82530.1 LDB: ============= START OF LOAD BALANCING ============== 82530.5 LDB: Largest compute 3084 load 0.049325 is 15.0% of average load 0.329825 LDB: Average compute 0.011270 is 3.4% of average load 0.329825 LDB: TIME 82530.5 LOAD: AVG 0.329825 MAX 0.351494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82530.5 LOAD: AVG 0.329825 MAX 0.351494 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82530.5 LOAD: AVG 0.329825 MAX 0.347559 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82530.5 LDB: =============== DONE WITH MIGRATION ================ 82530.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47588500 -187.538 3.71205 -506.803 3.71205 -12.8053 86.5336 -506.803 86.5336 -33.5822 GPRESSURE: 47588500 -86.4502 -25.7532 -550.776 7.59466 -94.5238 182.574 -236.892 -17.9719 -13.9491 PRESSAVG: 47588500 -55.7996 48.0886 -24.8254 48.0886 0.682357 8.35565 -24.8254 8.35565 -4.72562 GPRESSAVG: 47588500 -56.0316 48.8542 -24.3894 48.7199 -0.0674085 9.19181 -24.1851 7.39938 -3.90918 TIMING: 47588500 CPU: 82531.3, 0.0092366/step Wall: 82531.3, 0.0092366/step, 6.18724 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47588500 1957.1921 10402.9269 6783.5250 88.1430 -81514.5157 601.6512 0.0000 0.0000 24266.8731 -37414.2044 308.3866 -61681.0775 -37239.4139 308.0941 -77.9751 -64.9743 349917.3059 -19.9476 -20.0027 PRESSURE: 47589000 -175.421 -261.617 74.0285 -261.617 -374.524 153.888 74.0285 153.888 3.90723 GPRESSURE: 47589000 -17.0269 -110.624 141.997 -307.851 -471.196 83.2753 56.9237 139.111 -4.09747 PRESSAVG: 47589000 -24.3918 55.1693 18.2392 55.1693 58.8617 -0.0796668 18.2392 -0.0796668 -23.935 GPRESSAVG: 47589000 -24.6132 54.28 18.3933 56.5805 58.2175 -0.529431 19.6534 0.420757 -24.8211 TIMING: 47589000 CPU: 82535.9, 0.00922216/step Wall: 82535.9, 0.00922216/step, 6.17628 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47589000 1903.2999 10317.7383 6809.0799 91.4206 -81391.6068 565.5289 0.0000 0.0000 24379.1800 -37325.3591 309.8138 -61704.5391 -37145.3263 310.1784 -182.0125 -164.1067 349630.2185 3.5116 2.9277 PRESSURE: 47589500 -498.442 -110.775 7.26043 -110.775 -277.672 -76.7491 7.26043 -76.7491 391.511 GPRESSURE: 47589500 -295.565 -232.383 51.8876 -27.3172 -346.693 -72.5369 49.2527 -33.1476 341.873 PRESSAVG: 47589500 -10.6275 16.8193 -15.0638 16.8193 52.7338 36.3347 -15.0638 36.3347 4.41145 GPRESSAVG: 47589500 -8.82049 16.1971 -14.4448 18.5555 53.861 34.8294 -16.4295 35.7986 2.20235 TIMING: 47589500 CPU: 82540.6, 0.00929071/step Wall: 82540.6, 0.00929071/step, 6.22091 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47589500 1923.9559 10392.8594 6859.1532 92.6968 -81637.2512 602.0291 0.0000 0.0000 24477.7711 -37288.7857 311.0667 -61766.5569 -37107.8838 309.5502 -128.2008 -100.1283 349377.2991 15.5059 15.7476 LDB: ============= START OF LOAD BALANCING ============== 82544.9 LDB: ============== END OF LOAD BALANCING =============== 82544.9 LDB: =============== DONE WITH MIGRATION ================ 82544.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82545.3 LDB: Largest compute 454 load 0.047637 is 14.5% of average load 0.328844 LDB: Average compute 0.011246 is 3.4% of average load 0.328844 LDB: TIME 82545.3 LOAD: AVG 0.328844 MAX 0.357384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82545.3 LOAD: AVG 0.328844 MAX 0.357384 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82545.3 LOAD: AVG 0.328844 MAX 0.345588 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82545.3 LDB: =============== DONE WITH MIGRATION ================ 82545.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47590000 696.227 -21.5215 -405.675 -21.5215 136.576 -143.056 -405.675 -143.056 145.304 GPRESSURE: 47590000 734.869 -91.9904 -386.54 160.005 249.664 -77.5272 -371.979 -121.616 124.996 PRESSAVG: 47590000 12.1966 8.72894 24.0333 8.72894 0.0479423 -0.829751 24.0333 -0.829751 -28.2936 GPRESSAVG: 47590000 10.1449 10.2815 24.4708 8.80453 0.636793 0.5944 23.1223 -2.76533 -25.8759 TIMING: 47590000 CPU: 82545.2, 0.00927457/step Wall: 82545.2, 0.00927457/step, 6.20881 hours remaining, 3932.718750 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: 47590000 1887.9155 10526.8264 6896.6032 89.1348 -81596.9038 814.7339 0.0000 0.0000 24401.2846 -36980.4055 310.0947 -61381.6900 -36809.9874 309.7600 326.0358 369.8432 349743.0267 -5.3497 -5.0314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47590000 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: 47590500 -281.247 324.799 -35.2739 324.799 -173.808 245.587 -35.2739 245.587 399.303 GPRESSURE: 47590500 -212.397 131.139 -67.8748 319.915 -156.581 158.731 78.3127 214.016 361.37 PRESSAVG: 47590500 -16.1474 -13.1073 -30.8199 -13.1073 59.9401 30.2195 -30.8199 30.2195 -32.0013 GPRESSAVG: 47590500 -14.8078 -16.2678 -30.8688 -13.7554 59.1978 31.7993 -29.7616 29.659 -31.677 TIMING: 47590500 CPU: 82549.8, 0.00925291/step Wall: 82549.8, 0.00925292/step, 6.19303 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47590500 1894.4376 10303.8076 6855.9302 78.9285 -80964.9800 385.7703 0.0000 0.0000 24472.1446 -36973.9612 310.9952 -61446.1058 -36799.1748 310.4265 -18.5839 -2.5360 350444.2263 3.9305 4.2376 PRESSURE: 47591000 -13.8985 112.597 113.835 112.597 -29.3119 151.599 113.835 151.599 -333.87 GPRESSURE: 47591000 -4.79288 -42.0342 71.8174 51.2189 -17.9328 45.0885 77.3805 68.2979 -274.476 PRESSAVG: 47591000 -56.6989 -15.355 -13.2129 -15.355 72.6132 18.6684 -13.2129 18.6684 -4.70223 GPRESSAVG: 47591000 -56.095 -14.7834 -13.5613 -12.9407 72.5059 17.5004 -13.2674 20.1373 -3.5084 TIMING: 47591000 CPU: 82554.5, 0.00925588/step Wall: 82554.5, 0.00925588/step, 6.19373 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47591000 1878.8235 10469.3548 6900.1620 101.6746 -81370.8062 497.1326 0.0000 0.0000 24652.9399 -36870.7188 313.2928 -61523.6587 -36687.6349 310.5850 -125.6936 -99.0673 349772.1734 3.7374 4.3008 LDB: ============= START OF LOAD BALANCING ============== 82559.7 LDB: ============== END OF LOAD BALANCING =============== 82559.7 LDB: =============== DONE WITH MIGRATION ================ 82559.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82560 LDB: Largest compute 454 load 0.049045 is 14.9% of average load 0.328408 LDB: Average compute 0.011225 is 3.4% of average load 0.328408 LDB: TIME 82560.1 LOAD: AVG 0.328408 MAX 0.356048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82560.1 LOAD: AVG 0.328408 MAX 0.356048 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82560.1 LOAD: AVG 0.328408 MAX 0.346138 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82560.1 LDB: =============== DONE WITH MIGRATION ================ 82560.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47591500 7.46134 52.7247 -147.383 52.7247 402.636 323.818 -147.383 323.818 361.996 GPRESSURE: 47591500 10.142 -75.4359 -24.3521 -51.4571 417.334 284.257 3.56899 315.232 433.829 PRESSAVG: 47591500 -20.8344 28.6674 -29.4188 28.6674 29.3189 -8.60629 -29.4188 -8.60629 -30.1825 GPRESSAVG: 47591500 -23.326 28.3677 -27.6322 28.2305 30.3651 -8.28096 -31.2307 -10.0161 -29.0881 TIMING: 47591500 CPU: 82559.1, 0.00922606/step Wall: 82559.1, 0.00922606/step, 6.17249 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47591500 1912.2923 10459.5210 6788.7771 93.8775 -81661.8676 669.7059 0.0000 0.0000 24358.9961 -37378.6976 309.5573 -61737.6938 -37198.9162 309.6199 257.3644 287.1016 350154.7035 -7.2327 -7.3497 PRESSURE: 47592000 72.5363 -118.989 -158.303 -118.989 -42.2784 -145.926 -158.303 -145.926 95.6276 GPRESSURE: 47592000 188.002 7.63256 -236.413 -137.5 5.8763 -101.21 119.273 -29.907 -14.0576 PRESSAVG: 47592000 -81.431 38.0844 -27.1375 38.0844 22.1839 -7.21724 -27.1375 -7.21724 9.64729 GPRESSAVG: 47592000 -80.1458 38.8401 -27.5603 37.3584 20.9568 -7.67575 -26.2155 -6.48054 8.7297 TIMING: 47592000 CPU: 82563.7, 0.00924556/step Wall: 82563.7, 0.00924556/step, 6.18426 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47592000 1934.0158 10320.7154 6814.7632 92.0480 -81451.4915 586.2398 0.0000 0.0000 24406.2102 -37297.4991 310.1573 -61703.7093 -37120.9928 308.2677 41.9618 59.9402 350039.6516 -16.5333 -16.8198 PRESSURE: 47592500 -297.173 -291.175 -39.3823 -291.175 98.3472 167.196 -39.3823 167.196 -15.1791 GPRESSURE: 47592500 -272.327 -337.345 -97.0876 -315.924 134.228 97.8274 -141.136 170.46 -0.354019 PRESSAVG: 47592500 -58.7151 2.5684 42.7282 2.5684 39.6948 17.2693 42.7282 17.2693 3.06047 GPRESSAVG: 47592500 -58.0816 1.99176 42.7584 2.79243 40.7994 17.0663 44.5708 15.4402 2.14777 TIMING: 47592500 CPU: 82568.3, 0.00928738/step Wall: 82568.3, 0.00928738/step, 6.21094 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47592500 1847.9030 10312.7978 6759.3925 82.9865 -81180.6360 536.7542 0.0000 0.0000 24325.7678 -37315.0342 309.1350 -61640.8020 -37136.4881 309.1131 -71.3350 -46.1509 350493.8331 -5.3199 -5.0448 LDB: ============= START OF LOAD BALANCING ============== 82574.5 LDB: ============== END OF LOAD BALANCING =============== 82574.5 LDB: =============== DONE WITH MIGRATION ================ 82574.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82574.9 LDB: Largest compute 3084 load 0.047325 is 14.4% of average load 0.329301 LDB: Average compute 0.011235 is 3.4% of average load 0.329301 LDB: TIME 82574.9 LOAD: AVG 0.329301 MAX 0.351426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82574.9 LOAD: AVG 0.329301 MAX 0.351426 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82574.9 LOAD: AVG 0.329301 MAX 0.347063 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82574.9 LDB: =============== DONE WITH MIGRATION ================ 82574.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47593000 401.046 41.6371 -462.869 41.6371 599.426 343.502 -462.869 343.502 -83.6619 GPRESSURE: 47593000 456.619 107.143 -556.907 90.6643 529.248 124.016 -367.584 355.665 1.67273 PRESSAVG: 47593000 -64.2221 21.5786 -30.1903 21.5786 45.7877 6.36033 -30.1903 6.36033 23.8487 GPRESSAVG: 47593000 -63.5642 22.5001 -29.8283 22.7464 44.6711 4.81854 -27.8201 7.5029 23.2966 TIMING: 47593000 CPU: 82573, 0.00925163/step Wall: 82573, 0.00925163/step, 6.18574 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47593000 1907.6882 10407.6337 6811.8292 100.9473 -81550.4895 785.9794 0.0000 0.0000 24214.4228 -37321.9890 307.7200 -61536.4118 -37138.3431 309.2507 305.6034 329.1802 351060.9187 1.8048 1.4678 PRESSURE: 47593500 -300.664 23.9923 92.7245 23.9923 -282.618 250.086 92.7245 250.086 -169.64 GPRESSURE: 47593500 -227.462 -129.56 -66.9246 12.1276 -341.88 272.129 165.738 128.92 -157.616 PRESSAVG: 47593500 16.5416 -15.3964 30.9438 -15.3964 30.9996 26.8889 30.9438 26.8889 -9.76502 GPRESSAVG: 47593500 17.4146 -14.5407 30.0961 -13.4513 31.643 24.7034 30.4996 27.1201 -10.6545 TIMING: 47593500 CPU: 82577.6, 0.00924208/step Wall: 82577.6, 0.00924208/step, 6.17807 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47593500 1936.1257 10452.0398 6820.0876 92.6693 -81499.8675 730.9157 0.0000 0.0000 24231.8801 -37236.1492 307.9419 -61468.0294 -37067.9248 309.4834 -250.9743 -242.3194 350477.0604 12.5920 12.8010 PRESSURE: 47594000 -102.971 -264.435 74.9717 -264.435 34.622 -46.5233 74.9717 -46.5233 -109.855 GPRESSURE: 47594000 -76.6111 -430.412 23.0488 -266.241 168.89 -91.186 -48.548 -130.604 -172.619 PRESSAVG: 47594000 -25.0504 47.6336 -43.4918 47.6336 45.9221 32.3129 -43.4918 32.3129 -1.39549 GPRESSAVG: 47594000 -25.9564 44.9253 -43.3333 47.3367 44.8479 32.517 -44.2484 30.2866 -0.851779 TIMING: 47594000 CPU: 82582.2, 0.00924693/step Wall: 82582.2, 0.00924693/step, 6.18003 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47594000 1922.1267 10367.9031 6842.9622 82.6604 -81492.4418 553.0239 0.0000 0.0000 24290.1113 -37433.6541 308.6819 -61723.7655 -37262.6979 309.3993 -59.4010 -26.7801 349707.7735 6.4921 6.0133 PRESSURE: 47594500 -473.121 -217.804 -115.912 -217.804 -107.763 -423.821 -115.912 -423.821 -146.031 GPRESSURE: 47594500 -457.021 -223.108 -236.478 -435.402 -118.336 -294.554 -57.9268 -367.798 -131.323 PRESSAVG: 47594500 -37.5812 9.66014 -85.9418 9.66014 -7.83357 9.17601 -85.9418 9.17601 4.88236 GPRESSAVG: 47594500 -36.3412 10.651 -86.7576 10.2745 -9.01433 8.99887 -83.1836 11.082 4.15249 TIMING: 47594500 CPU: 82586.8, 0.00924238/step Wall: 82586.8, 0.00924238/step, 6.17571 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47594500 1913.0722 10480.7548 6859.5727 78.8014 -81940.4464 698.5978 0.0000 0.0000 24510.1996 -37399.4480 311.4788 -61909.6476 -37212.1544 308.5390 -242.3050 -235.5601 349208.2119 -13.5108 -13.7344 LDB: ============= START OF LOAD BALANCING ============== 82589.3 LDB: ============== END OF LOAD BALANCING =============== 82589.3 LDB: =============== DONE WITH MIGRATION ================ 82589.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82589.7 LDB: Largest compute 3084 load 0.046652 is 14.2% of average load 0.329382 LDB: Average compute 0.011250 is 3.4% of average load 0.329382 LDB: TIME 82589.7 LOAD: AVG 0.329382 MAX 0.359577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82589.7 LOAD: AVG 0.329382 MAX 0.359577 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82589.7 LOAD: AVG 0.329382 MAX 0.347074 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82589.7 LDB: =============== DONE WITH MIGRATION ================ 82589.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47595000 WRITING COORDINATES TO RESTART FILE AT STEP 47595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47595000 -76.8116 -137.1 -46.7043 -137.1 -294.545 -58.4342 -46.7043 -58.4342 197.584 GPRESSURE: 47595000 -25.4271 -86.5161 22.5188 -72.7928 -295.28 -43.5175 -64.8404 -80.5655 220.344 PRESSAVG: 47595000 -19.7601 0.488366 -13.5941 0.488366 -7.19046 73.4593 -13.5941 73.4593 13.9266 GPRESSAVG: 47595000 -18.0296 0.309779 -13.681 0.874048 -8.63941 74.7803 -15.2664 73.2753 15.0152 TIMING: 47595000 CPU: 82591.5, 0.0093344/step Wall: 82591.5, 0.0093344/step, 6.2359 hours remaining, 3932.718750 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: 47595000 1910.0680 10358.5919 6791.0315 95.6162 -81858.3979 746.4719 0.0000 0.0000 24450.0422 -37506.5762 310.7143 -61956.6183 -37331.0497 309.3601 -57.9244 -33.4545 349663.4053 -4.3413 -3.8846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47595000 PRESSURE: 47595500 -194.742 -302.054 -83.133 -302.054 -286.596 142.298 -83.133 142.298 439.294 GPRESSURE: 47595500 -151.125 -317.16 -94.3922 -159.856 -214.9 125.303 -45.3615 64.9586 371.967 PRESSAVG: 47595500 56.7008 15.0805 -22.7711 15.0805 11.9921 46.9642 -22.7711 46.9642 -8.96006 GPRESSAVG: 47595500 59.3407 14.8465 -23.3758 13.7819 9.99866 46.0075 -22.1294 47.4238 -10.6159 TIMING: 47595500 CPU: 82596.1, 0.00924703/step Wall: 82596.1, 0.00924703/step, 6.17625 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47595500 1903.1619 10422.3652 6830.9116 83.2728 -81441.1992 538.4622 0.0000 0.0000 24244.0025 -37419.0229 308.0959 -61663.0255 -37240.1304 308.6821 -14.0148 1.9806 350212.2376 19.9110 19.5745 PRESSURE: 47596000 316.837 -86.1354 244.587 -86.1354 -199.336 -48.0889 244.587 -48.0889 -503.871 GPRESSURE: 47596000 292.885 -256.12 303.768 -50.9466 -227.109 7.80082 201.875 -66.0911 -393.986 PRESSAVG: 47596000 7.88738 -41.7742 -54.6312 -41.7742 7.47604 16.4871 -54.6312 16.4871 4.79177 GPRESSAVG: 47596000 6.04901 -41.5182 -53.7874 -42.2791 7.46839 18.3714 -54.6644 14.7477 7.87352 TIMING: 47596000 CPU: 82600.8, 0.00924991/step Wall: 82600.8, 0.00924991/step, 6.17688 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47596000 1858.4769 10414.2566 6834.6768 91.0939 -81474.6069 561.5926 0.0000 0.0000 24280.7243 -37433.7856 308.5626 -61714.5100 -37252.2654 309.1719 -128.7901 -109.4032 350539.4644 6.7184 7.1303 LDB: ============= START OF LOAD BALANCING ============== 82604.1 LDB: ============== END OF LOAD BALANCING =============== 82604.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82604.1 LDB: ============= START OF LOAD BALANCING ============== 82604.5 LDB: Largest compute 3084 load 0.046492 is 14.1% of average load 0.329234 LDB: Average compute 0.011221 is 3.4% of average load 0.329234 LDB: TIME 82604.5 LOAD: AVG 0.329234 MAX 0.363289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82604.5 LOAD: AVG 0.329234 MAX 0.363289 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82604.5 LOAD: AVG 0.329234 MAX 0.346872 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82604.5 LDB: =============== DONE WITH MIGRATION ================ 82604.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47596500 -115.939 79.0054 -30.3951 79.0054 136.842 -103.551 -30.3951 -103.551 -707.161 GPRESSURE: 47596500 -68.3285 -10.2261 74.2469 17.93 94.7003 -247.874 -7.83092 -148.149 -610.352 PRESSAVG: 47596500 27.2477 -76.3655 -7.08029 -76.3655 17.1761 52.9092 -7.08029 52.9092 -5.35172 GPRESSAVG: 47596500 27.4724 -76.3262 -7.73485 -77.1697 15.2967 52.5365 -5.54814 55.0124 -4.97333 TIMING: 47596500 CPU: 82605.4, 0.00930475/step Wall: 82605.4, 0.00930475/step, 6.21221 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47596500 1854.6074 10404.3395 6826.5100 91.8044 -81572.6219 565.9423 0.0000 0.0000 24529.3276 -37300.0908 311.7219 -61829.4183 -37125.2191 309.5701 -228.7525 -194.6601 349333.8876 13.0240 12.5986 PRESSURE: 47597000 -361.991 -245.247 -288.433 -245.247 -524.655 229.913 -288.433 229.913 -892.676 GPRESSURE: 47597000 -410.121 -366.444 -410.939 -281.212 -446.734 211.67 -325.906 200.47 -871.024 PRESSAVG: 47597000 -31.6519 -12.1063 -1.21573 -12.1063 -11.1765 110.261 -1.21573 110.261 -1.09315 GPRESSAVG: 47597000 -30.7295 -10.2844 0.412117 -13.4917 -10.8838 112.784 -0.759684 109.255 -1.95941 TIMING: 47597000 CPU: 82610, 0.00923275/step Wall: 82610, 0.00923275/step, 6.16286 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47597000 1968.6105 10475.3758 6848.2816 97.7883 -81512.4924 595.5915 0.0000 0.0000 24334.1957 -37192.6490 309.2421 -61526.8447 -37017.3311 309.6501 -593.1075 -575.9597 350155.8178 -14.6405 -14.5242 PRESSURE: 47597500 -136.493 133.599 -25.2376 133.599 -3.20838 236.661 -25.2376 236.661 452.171 GPRESSURE: 47597500 -140.291 128.653 -222.599 142.585 68.891 448.463 67.292 56.3982 413.537 PRESSAVG: 47597500 11.3486 78.9902 24.6816 78.9902 -26.6606 28.9716 24.6816 28.9716 -8.09107 GPRESSAVG: 47597500 10.4924 77.2919 25.9952 77.3466 -26.4988 27.2236 24.9266 28.9197 -6.06033 TIMING: 47597500 CPU: 82614.7, 0.00932874/step Wall: 82614.7, 0.00932874/step, 6.22564 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47597500 1961.2681 10511.0035 6867.5491 88.0238 -81491.0713 602.4908 0.0000 0.0000 24503.4911 -36957.2449 311.3936 -61460.7361 -36785.2883 310.9360 104.1565 114.0454 350493.5251 -7.8010 -7.3556 LDB: ============= START OF LOAD BALANCING ============== 82619 LDB: ============== END OF LOAD BALANCING =============== 82619 LDB: =============== DONE WITH MIGRATION ================ 82619 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82619.4 LDB: Largest compute 1040 load 0.043982 is 13.3% of average load 0.329536 LDB: Average compute 0.011277 is 3.4% of average load 0.329536 LDB: TIME 82619.4 LOAD: AVG 0.329536 MAX 0.357773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82619.4 LOAD: AVG 0.329536 MAX 0.357773 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82619.4 LOAD: AVG 0.329536 MAX 0.347337 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82619.4 LDB: =============== DONE WITH MIGRATION ================ 82619.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47598000 439.175 140.714 214.448 140.714 -116.128 -113.134 214.448 -113.134 446.821 GPRESSURE: 47598000 295.618 156.225 283.807 238.338 110.238 17.5765 315.616 -70.6411 436.683 PRESSAVG: 47598000 106.177 49.1324 -25.6882 49.1324 -62.6387 16.9429 -25.6882 16.9429 12.9649 GPRESSAVG: 47598000 105.514 49.3633 -25.3247 48.9912 -61.7764 16.3124 -25.1661 16.9543 12.1977 TIMING: 47598000 CPU: 82619.4, 0.00936704/step Wall: 82619.4, 0.00936704/step, 6.2499 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47598000 1907.3216 10499.6250 6851.3309 85.5014 -81449.1712 642.2475 0.0000 0.0000 24352.4674 -37110.6773 309.4743 -61463.1447 -36930.3922 311.7613 256.6224 280.8462 349418.7775 18.8345 18.6450 PRESSURE: 47598500 346.67 115.789 202.447 115.789 -66.6427 -135.144 202.447 -135.144 -40.0912 GPRESSURE: 47598500 230.557 49.561 102.415 12.4305 -53.9718 20.1648 187.684 -123.134 83.1983 PRESSAVG: 47598500 85.836 -1.18344 -44.3776 -1.18344 -61.7587 -10.4607 -44.3776 -10.4607 13.011 GPRESSAVG: 47598500 86.3841 -1.78606 -45.0859 1.3845 -63.6056 -10.6631 -43.9177 -9.54357 12.2074 TIMING: 47598500 CPU: 82624, 0.00932706/step Wall: 82624, 0.00932706/step, 6.22192 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47598500 1890.7057 10414.0312 6879.3804 94.4151 -81294.6544 549.0943 0.0000 0.0000 24381.5397 -37085.4881 309.8438 -61467.0277 -36910.3736 309.2979 79.9788 86.5946 350513.2877 12.3628 11.6619 PRESSURE: 47599000 663.155 199.22 -258.121 199.22 329.942 -305.624 -258.121 -305.624 599.904 GPRESSURE: 47599000 766.387 23.8765 -162.851 123.692 297.5 -145.568 -79.7774 -245.214 511.688 PRESSAVG: 47599000 92.979 -26.1442 -6.2964 -26.1442 -13.4813 -17.2014 -6.2964 -17.2014 29.1956 GPRESSAVG: 47599000 94.6328 -24.9226 -6.18115 -27.7137 -15.2991 -19.0254 -3.93379 -18.4296 29.0309 TIMING: 47599000 CPU: 82628.7, 0.00934608/step Wall: 82628.7, 0.00934608/step, 6.23331 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47599000 1885.8061 10402.6192 6878.0080 101.8016 -81522.1948 787.6298 0.0000 0.0000 24604.6439 -36861.6862 312.6790 -61466.3301 -36690.6656 311.0874 531.0003 525.1916 348315.0721 36.2311 36.1216 LDB: ============= START OF LOAD BALANCING ============== 82634 LDB: ============== END OF LOAD BALANCING =============== 82634 LDB: =============== DONE WITH MIGRATION ================ 82634 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82634.4 LDB: Largest compute 3084 load 0.045950 is 14.0% of average load 0.329272 LDB: Average compute 0.011237 is 3.4% of average load 0.329272 LDB: TIME 82634.4 LOAD: AVG 0.329272 MAX 0.356413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82634.4 LOAD: AVG 0.329272 MAX 0.356413 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82634.4 LOAD: AVG 0.329272 MAX 0.347036 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82634.4 LDB: =============== DONE WITH MIGRATION ================ 82634.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47599500 105.778 -29.4574 229.484 -29.4574 221.299 238.946 229.484 238.946 -277.541 GPRESSURE: 47599500 81.5191 177.005 136.875 -126.227 358.087 178.807 268.344 159.5 -295.695 PRESSAVG: 47599500 30.1899 -5.33864 -9.03863 -5.33864 -5.38248 -45.3558 -9.03863 -45.3558 -18.4956 GPRESSAVG: 47599500 28.0707 -4.9754 -7.94469 -4.87637 -4.12025 -45.8739 -10.065 -46.2519 -19.324 TIMING: 47599500 CPU: 82633.4, 0.0093722/step Wall: 82633.4, 0.0093722/step, 6.24944 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47599500 1880.9589 10391.6910 6885.4038 89.1843 -81546.4123 714.3682 0.0000 0.0000 24422.9755 -37161.8306 310.3704 -61584.8061 -36984.5186 311.1171 16.5120 47.9702 350807.6620 2.1040 1.5421 WRITING COORDINATES TO DCD FILE AT STEP 47600000 WRITING COORDINATES TO RESTART FILE AT STEP 47600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47600000 116.222 148.619 -81.3048 148.619 422.252 14.0152 -81.3048 14.0152 360.279 GPRESSURE: 47600000 140.776 149.36 -59.1185 39.2497 485.439 47.0849 83.8818 141.636 335.84 PRESSAVG: 47600000 -6.03614 47.7164 30.2015 47.7164 6.71584 40.326 30.2015 40.326 -4.84601 GPRESSAVG: 47600000 -5.57365 47.0887 30.6032 46.9099 7.75577 38.7648 31.6654 41.8526 -5.55756 TIMING: 47600000 CPU: 82638, 0.00928404/step Wall: 82638, 0.00928404/step, 6.18936 hours remaining, 3932.718750 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: 47600000 1865.6992 10390.2517 6870.9144 81.5476 -81358.4954 665.4489 0.0000 0.0000 24479.8076 -37004.8261 311.0926 -61484.6337 -36824.0366 309.9768 299.5845 320.6851 350803.8301 -1.3888 -1.1251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47600000 PRESSURE: 47600500 -396.976 -70.809 -233.168 -70.809 7.9276 347.917 -233.168 347.917 526.78 GPRESSURE: 47600500 -363.356 -59.4759 2.63836 -127.074 29.2773 212.699 -144.652 348.816 517.04 PRESSAVG: 47600500 59.4324 19.7664 58.5072 19.7664 31.6978 22.3043 58.5072 22.3043 -9.19166 GPRESSAVG: 47600500 57.8185 18.8578 59.4361 20.5943 31.58 23.4559 56.08 21.4194 -8.94309 TIMING: 47600500 CPU: 82642.7, 0.0093168/step Wall: 82642.7, 0.0093168/step, 6.20991 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47600500 1857.2559 10402.0437 6820.6415 82.9208 -81392.4269 732.2421 0.0000 0.0000 24392.3227 -37105.0003 309.9808 -61497.3230 -36928.4050 310.5343 45.9105 60.9873 350413.8430 27.3128 26.8185 LDB: ============= START OF LOAD BALANCING ============== 82648.9 LDB: ============== END OF LOAD BALANCING =============== 82648.9 LDB: =============== DONE WITH MIGRATION ================ 82648.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82649.2 LDB: Largest compute 3084 load 0.047399 is 14.3% of average load 0.330747 LDB: Average compute 0.011252 is 3.4% of average load 0.330747 LDB: TIME 82649.2 LOAD: AVG 0.330747 MAX 0.360474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82649.2 LOAD: AVG 0.330747 MAX 0.360474 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82649.2 LOAD: AVG 0.330747 MAX 0.348562 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82649.3 LDB: =============== DONE WITH MIGRATION ================ 82649.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47601000 539.385 209.094 102.046 209.094 28.6045 -186.267 102.046 -186.267 -361.266 GPRESSURE: 47601000 500.329 299.301 197.908 56.172 121.697 -203.23 -8.79494 -98.1753 -314.053 PRESSAVG: 47601000 -8.13831 12.606 -10.1901 12.606 -21.8025 18.8647 -10.1901 18.8647 10.196 GPRESSAVG: 47601000 -8.24838 11.8688 -10.386 12.8841 -22.3861 18.8705 -10.733 18.9866 11.9304 TIMING: 47601000 CPU: 82647.3, 0.00930996/step Wall: 82647.3, 0.00930996/step, 6.20406 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47601000 1902.9049 10520.5940 6928.5833 86.9166 -81513.2045 703.1852 0.0000 0.0000 24278.0295 -37092.9910 308.5284 -61371.0205 -36924.5228 310.0756 68.9076 102.6577 350136.6481 -6.5816 -6.2347 PRESSURE: 47601500 773.92 -250.605 -63.9342 -250.605 33.4061 246.003 -63.9342 246.003 608.235 GPRESSURE: 47601500 680.308 71.603 -181.342 -263.353 96.0135 339.972 -15.8912 387.847 709.129 PRESSAVG: 47601500 8.61893 21.4747 5.2033 21.4747 35.3917 -8.51962 5.2033 -8.51962 10.8259 GPRESSAVG: 47601500 8.86066 22.0042 5.95382 20.3207 35.6846 -11.6721 5.48061 -7.51751 10.4256 TIMING: 47601500 CPU: 82652, 0.00929362/step Wall: 82652, 0.00929362/step, 6.19187 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47601500 1876.8487 10389.6380 6848.8233 102.7952 -81379.0047 840.5644 0.0000 0.0000 24328.6153 -36991.7198 309.1712 -61320.3351 -36819.4761 310.1466 471.8538 495.1500 350730.8464 18.2788 18.3236 PRESSURE: 47602000 -340.059 -397.883 140.203 -397.883 107.977 311.104 140.203 311.104 376.8 GPRESSURE: 47602000 -191.597 -342.154 225.91 -280.233 241.745 337.616 37.5326 295.163 188.463 PRESSAVG: 47602000 -10.6545 31.2563 59.3594 31.2563 20.1073 34.6627 59.3594 34.6627 27.4686 GPRESSAVG: 47602000 -9.79902 28.5031 59.0435 31.65 19.3481 37.1444 59.6045 32.873 25.7495 TIMING: 47602000 CPU: 82656.6, 0.00925898/step Wall: 82656.6, 0.00925899/step, 6.16751 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47602000 1912.9782 10477.9487 6857.3577 95.8597 -81490.6995 575.5301 0.0000 0.0000 24407.9797 -37163.0453 310.1798 -61571.0250 -36983.6002 310.2938 48.2393 79.5372 350038.7017 12.3072 11.7662 PRESSURE: 47602500 -119.147 -21.9131 -70.4504 -21.9131 -341.932 -55.1117 -70.4504 -55.1117 -198.346 GPRESSURE: 47602500 -149.28 -120.341 163.027 -6.75591 -227.387 -124.531 -85.7899 -52.5613 -193.493 PRESSAVG: 47602500 -63.8185 -53.2298 26.3714 -53.2298 53.9332 53.3006 26.3714 53.3006 18.6281 GPRESSAVG: 47602500 -65.0252 -54.069 28.5764 -53.4997 54.3511 55.9998 27.9135 53.0461 17.6868 TIMING: 47602500 CPU: 82661.3, 0.00930677/step Wall: 82661.3, 0.00930677/step, 6.19805 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47602500 1996.6797 10409.4564 6865.0169 92.0455 -81344.0799 576.4896 0.0000 0.0000 24289.1521 -37115.2398 308.6697 -61404.3918 -36936.2656 310.7550 -219.8085 -190.0534 350501.7141 2.9142 2.3376 LDB: ============= START OF LOAD BALANCING ============== 82663.7 LDB: ============== END OF LOAD BALANCING =============== 82663.7 LDB: =============== DONE WITH MIGRATION ================ 82663.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82664.1 LDB: Largest compute 1084 load 0.044571 is 13.5% of average load 0.329577 LDB: Average compute 0.011217 is 3.4% of average load 0.329577 LDB: TIME 82664.1 LOAD: AVG 0.329577 MAX 0.357052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82664.1 LOAD: AVG 0.329577 MAX 0.357052 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82664.1 LOAD: AVG 0.329577 MAX 0.347485 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82664.1 LDB: =============== DONE WITH MIGRATION ================ 82664.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47603000 -41.3556 -228.565 -223.325 -228.565 -215.085 -104.029 -223.325 -104.029 129.596 GPRESSURE: 47603000 34.2264 -74.5142 -189.539 -130.916 -106.159 -10.3532 -131.611 -318.65 -7.42369 PRESSAVG: 47603000 37.121 -43.865 16.0842 -43.865 -66.5066 5.71406 16.0842 5.71406 -21.585 GPRESSAVG: 47603000 37.5864 -44.2954 15.5343 -42.3113 -65.6135 4.537 16.5461 9.19496 -22.6944 TIMING: 47603000 CPU: 82665.9, 0.00929021/step Wall: 82665.9, 0.00929021/step, 6.18573 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47603000 1933.7258 10453.3180 6879.2081 82.2886 -81527.1975 598.7688 0.0000 0.0000 24436.0363 -37143.8520 310.5363 -61579.8883 -36966.5529 310.3769 -42.2814 -26.4519 351571.8912 -16.9902 -16.9072 PRESSURE: 47603500 -302.337 -50.413 -133.664 -50.413 -275.329 298.692 -133.664 298.692 -214.714 GPRESSURE: 47603500 -139.033 -124.076 60.1366 20.6436 -323.06 93.2777 -134.457 295.766 -303.439 PRESSAVG: 47603500 37.4927 -8.29606 2.44248 -8.29606 -29.8493 51.8537 2.44248 51.8537 -0.593467 GPRESSAVG: 47603500 37.1082 -9.30036 3.27592 -8.76347 -29.9482 51.3113 3.12352 52.4251 -2.28443 TIMING: 47603500 CPU: 82670.6, 0.00931842/step Wall: 82670.6, 0.00931842/step, 6.20322 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47603500 1878.6440 10425.4054 6832.9146 85.9255 -81176.2680 451.9352 0.0000 0.0000 24548.5298 -36952.9134 311.9659 -61501.4431 -36778.0260 310.4727 -264.1265 -255.1772 352054.4222 2.3500 1.6252 PRESSURE: 47604000 -243.066 -127.887 293.136 -127.887 -296.678 96.2009 293.136 96.2009 -380.244 GPRESSURE: 47604000 -171.12 -128.125 282.819 -70.7681 -244.285 142.288 345.889 397.156 -393.844 PRESSAVG: 47604000 57.4625 6.48838 29.3088 6.48838 -38.701 7.19118 29.3088 7.19118 8.29723 GPRESSAVG: 47604000 57.3206 5.323 28.4427 7.43046 -40.2124 6.43008 29.5278 7.49772 10.0076 TIMING: 47604000 CPU: 82675.2, 0.00932963/step Wall: 82675.2, 0.00932963/step, 6.20939 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47604000 1962.7302 10490.9007 6851.6853 106.3154 -81363.5686 645.2525 0.0000 0.0000 24592.1750 -36714.5095 312.5206 -61306.6845 -36539.4179 311.8518 -306.6627 -269.7496 351212.3503 9.0195 9.0386 LDB: ============= START OF LOAD BALANCING ============== 82678.6 LDB: ============== END OF LOAD BALANCING =============== 82678.6 LDB: =============== DONE WITH MIGRATION ================ 82678.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82679 LDB: Largest compute 454 load 0.046871 is 14.2% of average load 0.330200 LDB: Average compute 0.011228 is 3.4% of average load 0.330200 LDB: TIME 82679 LOAD: AVG 0.3302 MAX 0.357892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82679 LOAD: AVG 0.3302 MAX 0.357892 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82679 LOAD: AVG 0.3302 MAX 0.347934 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82679 LDB: =============== DONE WITH MIGRATION ================ 82679 Info: useSync: 1 useProxySync: 0 PRESSURE: 47604500 109.94 59.222 102.367 59.222 141.306 324.191 102.367 324.191 277.657 GPRESSURE: 47604500 82.8491 93.7226 38.8504 222.307 203.017 398.387 -30.6584 348.619 333.687 PRESSAVG: 47604500 43.5419 47.532 -25.1072 47.532 -21.2093 46.8254 -25.1072 46.8254 4.01978 GPRESSAVG: 47604500 44.3395 47.062 -26.3358 46.946 -20.4442 47.8205 -24.2296 47.0616 2.28105 TIMING: 47604500 CPU: 82679.9, 0.00934516/step Wall: 82679.9, 0.00934516/step, 6.21843 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47604500 1918.5977 10399.6834 6915.6730 82.9012 -81763.9189 752.8479 0.0000 0.0000 24330.0978 -37364.1179 309.1900 -61694.2158 -37189.7735 310.4002 176.3006 206.5178 349102.9368 8.7841 8.7255 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 -81.7266 -153.333 118.137 -153.333 -322.018 -293.13 118.137 -293.13 -31.583 GPRESSURE: 47605000 -139.765 -213.28 54.1687 -44.1977 -199.084 -355.7 8.05304 -261.115 -14.7727 PRESSAVG: 47605000 27.1998 -14.8388 52.032 -14.8388 -45.5452 10.5927 52.032 10.5927 -27.2482 GPRESSAVG: 47605000 27.3509 -15.2428 51.7422 -13.6937 -47.3178 9.51159 51.6408 12.0902 -26.6105 TIMING: 47605000 CPU: 82684.6, 0.00937123/step Wall: 82684.6, 0.00937123/step, 6.23447 hours remaining, 3932.718750 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: 47605000 1869.8436 10406.9737 6850.8481 112.5402 -81601.8444 791.3690 0.0000 0.0000 24325.6499 -37244.6199 309.1335 -61570.2698 -37067.6662 308.5870 -145.1091 -117.8740 351753.4956 -15.1978 -15.5258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47605000 PRESSURE: 47605500 -321.181 -131.543 -20.794 -131.543 329.794 248.063 -20.794 248.063 108.276 GPRESSURE: 47605500 -387.454 64.109 73.4829 -52.9768 381.187 361.372 -27.1219 182.512 186.591 PRESSAVG: 47605500 10.8085 -54.0715 92.5862 -54.0715 -21.0675 3.72051 92.5862 3.72051 20.0743 GPRESSAVG: 47605500 11.5943 -55.303 91.9239 -53.5691 -20.9177 5.76253 94.2309 3.96292 20.122 TIMING: 47605500 CPU: 82689.3, 0.00945731/step Wall: 82689.3, 0.00945731/step, 6.29043 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47605500 1933.6051 10495.9900 6883.5756 84.8207 -81756.0294 843.3918 0.0000 0.0000 24369.1409 -37145.5054 309.6862 -61514.6463 -36979.3176 309.4748 38.9629 60.1082 351018.1877 3.2718 3.5995 LDB: ============= START OF LOAD BALANCING ============== 82693.7 LDB: ============== END OF LOAD BALANCING =============== 82693.7 LDB: =============== DONE WITH MIGRATION ================ 82693.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82694.1 LDB: Largest compute 454 load 0.046593 is 14.1% of average load 0.330106 LDB: Average compute 0.011225 is 3.4% of average load 0.330106 LDB: TIME 82694.1 LOAD: AVG 0.330106 MAX 0.356185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82694.1 LOAD: AVG 0.330106 MAX 0.356185 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82694.1 LOAD: AVG 0.330106 MAX 0.347922 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82694.1 LDB: =============== DONE WITH MIGRATION ================ 82694.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47606000 -303.675 -389.131 -647.042 -389.131 399.581 114.474 -647.042 114.474 98.5007 GPRESSURE: 47606000 -63.6424 -205.732 -618.91 -283.474 349.989 -7.60859 -514.839 159.432 -24.326 PRESSAVG: 47606000 -8.61381 -81.1788 16.7707 -81.1788 41.4737 4.18007 16.7707 4.18007 -6.82858 GPRESSAVG: 47606000 -8.97689 -81.5902 17.9052 -81.8712 42.8708 4.53504 16.5709 5.26639 -8.42729 TIMING: 47606000 CPU: 82694, 0.00935324/step Wall: 82694, 0.00935324/step, 6.2199 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47606000 1839.6536 10384.9868 6890.7402 92.8961 -81700.2148 623.9229 0.0000 0.0000 24447.0710 -37420.9441 310.6766 -61868.0151 -37245.1971 309.0075 64.8022 87.3402 350643.0680 8.6771 8.4889 PRESSURE: 47606500 -387.643 -278.964 -18.1107 -278.964 -334.245 -267.781 -18.1107 -267.781 -585.43 GPRESSURE: 47606500 -396.537 -387.457 -62.1312 -455.896 -372.938 -382.573 -36.5269 -108.174 -489.988 PRESSAVG: 47606500 42.538 -15.4979 82.0628 -15.4979 -30.0325 37.3384 82.0628 37.3384 26.4179 GPRESSAVG: 47606500 41.8145 -15.8216 80.6933 -15.5393 -31.1553 38.1562 81.6613 38.9615 28.9352 TIMING: 47606500 CPU: 82698.7, 0.00930325/step Wall: 82698.7, 0.00930325/step, 6.18537 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47606500 1902.2856 10441.8259 6896.9507 98.3358 -81569.4217 481.8985 0.0000 0.0000 24226.0035 -37522.1217 307.8672 -61748.1252 -37340.9874 308.2371 -435.7727 -419.8207 349156.8566 12.9744 13.1982 PRESSURE: 47607000 -125.478 271.912 -25.878 271.912 230.754 -62.1211 -25.878 -62.1211 -463.362 GPRESSURE: 47607000 -185.493 282.837 164.641 267.277 240.389 116.78 -91.1179 93.4699 -409.275 PRESSAVG: 47607000 -1.55632 -19.5712 -26.8171 -19.5712 2.3991 -2.60278 -26.8171 -2.60278 -8.58754 GPRESSAVG: 47607000 -2.55548 -18.3838 -26.4439 -18.6484 1.32736 -2.97565 -25.7606 -0.674984 -7.37851 TIMING: 47607000 CPU: 82703.3, 0.00929535/step Wall: 82703.3, 0.00929535/step, 6.17883 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47607000 1936.4038 10437.0312 6887.3897 94.4549 -81828.3339 741.8716 0.0000 0.0000 24582.0132 -37149.1696 312.3914 -61731.1827 -36967.1811 309.3068 -119.3622 -118.1264 349711.5809 -2.5816 -2.8689 LDB: ============= START OF LOAD BALANCING ============== 82708.6 LDB: ============== END OF LOAD BALANCING =============== 82708.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82708.6 LDB: ============= START OF LOAD BALANCING ============== 82708.9 LDB: Largest compute 454 load 0.044527 is 13.5% of average load 0.329592 LDB: Average compute 0.011203 is 3.4% of average load 0.329592 LDB: TIME 82708.9 LOAD: AVG 0.329592 MAX 0.358049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82708.9 LOAD: AVG 0.329592 MAX 0.358049 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82708.9 LOAD: AVG 0.329592 MAX 0.347464 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82708.9 LDB: =============== DONE WITH MIGRATION ================ 82709 Info: useSync: 1 useProxySync: 0 PRESSURE: 47607500 3.78458 -179.867 17.1636 -179.867 -471.344 -38.7498 17.1636 -38.7498 -199.355 GPRESSURE: 47607500 72.5401 -236.87 90.3948 -304.804 -385.944 6.96883 -140.501 -23.6112 -224.651 PRESSAVG: 47607500 12.9184 -1.48768 -11.1982 -1.48768 -35.4689 45.433 -11.1982 45.433 -2.70258 GPRESSAVG: 47607500 14.1264 -0.496187 -9.86415 0.274467 -34.9784 46.6172 -11.1807 44.3512 -1.13409 TIMING: 47607500 CPU: 82708, 0.00932888/step Wall: 82708, 0.00932888/step, 6.19982 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47607500 1938.2917 10541.2694 6876.7032 89.7453 -81718.7396 746.8963 0.0000 0.0000 24477.5290 -37048.3048 311.0636 -61525.8338 -36878.7912 310.4502 -222.3047 -179.3518 351138.8732 -8.4177 -7.3287 PRESSURE: 47608000 628.274 291.766 419.136 291.766 169.345 -5.05191 419.136 -5.05191 460.216 GPRESSURE: 47608000 579.856 219.782 354.449 286.382 281.554 -128.388 429.649 231.571 393.061 PRESSAVG: 47608000 71.418 10.0831 18.4263 10.0831 -75.9775 16.9916 18.4263 16.9916 21.1595 GPRESSAVG: 47608000 73.1896 9.46341 20.6867 13.456 -76.4284 15.3352 19.4938 17.03 19.1359 TIMING: 47608000 CPU: 82712.6, 0.00932639/step Wall: 82712.6, 0.00932639/step, 6.19687 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47608000 1915.5405 10656.8851 6846.3103 106.2311 -81205.5397 803.4007 0.0000 0.0000 24366.1872 -36510.9848 309.6487 -60877.1720 -36329.9522 311.9642 419.2784 418.1568 351453.1163 5.5333 5.2990 PRESSURE: 47608500 347.471 -65.114 123.167 -65.114 455.434 -116.445 123.167 -116.445 19.8914 GPRESSURE: 47608500 342.11 67.2769 91.3871 149.185 418.669 -247.904 228.542 -136.991 97.7197 PRESSAVG: 47608500 -36.3123 29.2867 -47.3184 29.2867 -19.5833 30.4567 -47.3184 30.4567 10.7188 GPRESSAVG: 47608500 -35.5758 29.6325 -46.9809 30.522 -20.5502 32.4861 -46.6689 29.0566 12.0969 TIMING: 47608500 CPU: 82717.3, 0.0093472/step Wall: 82717.3, 0.0093472/step, 6.2094 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47608500 1893.2772 10576.6077 6903.9467 93.4551 -81145.6731 474.1627 0.0000 0.0000 24417.5142 -36786.7094 310.3009 -61204.2236 -36610.1310 312.3013 274.2656 286.1666 350510.7443 -15.0589 -14.6764 LDB: ============= START OF LOAD BALANCING ============== 82723.5 LDB: ============== END OF LOAD BALANCING =============== 82723.5 LDB: =============== DONE WITH MIGRATION ================ 82723.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82723.9 LDB: Largest compute 454 load 0.046094 is 14.0% of average load 0.328747 LDB: Average compute 0.011191 is 3.4% of average load 0.328747 LDB: TIME 82723.9 LOAD: AVG 0.328747 MAX 0.352585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82723.9 LOAD: AVG 0.328747 MAX 0.352585 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82723.9 LOAD: AVG 0.328747 MAX 0.34624 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82723.9 LDB: =============== DONE WITH MIGRATION ================ 82723.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47609000 -207.843 -110.535 -316.204 -110.535 -88.0552 35.6961 -316.204 35.6961 195.257 GPRESSURE: 47609000 -185.875 -9.7911 -168.972 -132.71 -25.4517 -37.9767 -223.018 93.7676 234.516 PRESSAVG: 47609000 -44.5201 42.244 20.0572 42.244 8.10023 37.156 20.0572 37.156 0.970376 GPRESSAVG: 47609000 -43.2573 41.3512 20.8812 38.6433 7.45453 38.9188 20.5128 39.1736 0.607204 TIMING: 47609000 CPU: 82722, 0.0093178/step Wall: 82722, 0.0093178/step, 6.18857 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47609000 1874.6972 10459.7162 6897.7878 99.9647 -81215.2333 631.4238 0.0000 0.0000 24609.3311 -36642.3124 312.7386 -61251.6435 -36464.6102 311.6810 -33.5471 7.7298 350936.4738 -11.8165 -11.7319 PRESSURE: 47609500 -127.058 135.93 29.0513 135.93 342.148 197.171 29.0513 197.171 795.255 GPRESSURE: 47609500 26.2448 237.458 -40.3038 116.794 211.552 139.158 185.679 135.611 807.546 PRESSAVG: 47609500 -23.8858 58.7993 -19.8888 58.7993 -2.57476 9.22463 -19.8888 9.22463 10.5919 GPRESSAVG: 47609500 -24.0849 59.3848 -22.5951 60.6296 -3.66536 9.30817 -17.6148 10.227 12.489 TIMING: 47609500 CPU: 82726.6, 0.00930529/step Wall: 82726.6, 0.00930529/step, 6.17897 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47609500 1874.8514 10297.9635 6939.1920 90.3811 -81699.6760 870.9925 0.0000 0.0000 24593.4610 -37032.8345 312.5369 -61626.2955 -36847.8904 311.4842 336.7815 348.4476 350641.7223 -5.2896 -5.0871 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 -39.0306 -45.249 -97.7318 -45.249 -153.344 103.67 -97.7318 103.67 -14.9235 GPRESSURE: 47610000 -105.641 -30.7162 3.37343 237.66 -2.61752 259.852 -88.5079 -2.55335 -63.3503 PRESSAVG: 47610000 37.76 33.8319 23.669 33.8319 17.0206 72.8046 23.669 72.8046 11.0717 GPRESSAVG: 47610000 37.1583 34.4646 23.8369 33.8943 17.7011 73.7997 24.1592 71.9735 9.43191 TIMING: 47610000 CPU: 82731.3, 0.00936521/step Wall: 82731.3, 0.00936521/step, 6.21746 hours remaining, 3932.718750 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: 47610000 1887.5822 10394.6631 6916.0614 84.1557 -81470.6298 686.4648 0.0000 0.0000 24393.9934 -37107.7092 310.0020 -61501.7025 -36920.3745 311.0250 -69.0992 -57.2028 350058.1217 21.9508 21.4304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47610000 PRESSURE: 47610500 -344.797 139.666 290.085 139.666 -573.095 39.1709 290.085 39.1709 631.314 GPRESSURE: 47610500 -251.796 153.676 375.842 113.347 -376.168 36.1731 101.349 130.31 352.798 PRESSAVG: 47610500 -8.69325 -19.1308 2.82763 -19.1308 -3.60665 57.2661 2.82763 57.2661 2.58166 GPRESSAVG: 47610500 -8.77963 -18.2172 2.5321 -19.7632 -4.18078 58.3866 0.625122 57.4651 2.52567 TIMING: 47610500 CPU: 82735.9, 0.00927456/step Wall: 82735.9, 0.00927456/step, 6.15599 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47610500 1915.5838 10440.9953 6916.7634 85.7975 -81376.1761 607.6963 0.0000 0.0000 24325.5134 -37083.8263 309.1318 -61409.3397 -36908.8035 309.9497 -95.5262 -91.7220 350915.3763 -3.2394 -3.4782 LDB: ============= START OF LOAD BALANCING ============== 82738.4 LDB: ============== END OF LOAD BALANCING =============== 82738.4 LDB: =============== DONE WITH MIGRATION ================ 82738.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82738.8 LDB: Largest compute 3083 load 0.043367 is 13.2% of average load 0.329392 LDB: Average compute 0.011197 is 3.4% of average load 0.329392 LDB: TIME 82738.8 LOAD: AVG 0.329392 MAX 0.359224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82738.8 LOAD: AVG 0.329392 MAX 0.359224 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82738.8 LOAD: AVG 0.329392 MAX 0.346723 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82738.8 LDB: =============== DONE WITH MIGRATION ================ 82738.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47611000 -489.76 93.3249 25.6606 93.3249 81.9818 166.263 25.6606 166.263 -644.548 GPRESSURE: 47611000 -364.093 163.295 17.6593 -51.7748 20.9371 182.923 5.54047 48.2028 -611.12 PRESSAVG: 47611000 -24.1301 28.09 2.94177 28.09 17.4725 39.0172 2.94177 39.0172 -6.58787 GPRESSAVG: 47611000 -23.5231 27.7018 3.10672 28.5194 16.4093 38.0505 4.54412 39.2638 -6.61409 TIMING: 47611000 CPU: 82740.6, 0.00929623/step Wall: 82740.6, 0.00929623/step, 6.16908 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47611000 1909.5868 10393.2093 6896.0844 94.0686 -81468.7175 576.9216 0.0000 0.0000 24479.4148 -37119.4321 311.0876 -61598.8469 -36930.1060 309.3371 -350.7754 -318.0919 349535.2987 -4.4152 -4.5760 PRESSURE: 47611500 -402.948 -424.089 126.597 -424.089 -169.362 197.997 126.597 197.997 301.821 GPRESSURE: 47611500 -285.871 -183.091 89.6719 -296.161 -45.721 307.602 19.5915 250.669 133.498 PRESSAVG: 47611500 4.07486 -47.7115 -77.8736 -47.7115 23.0152 39.8651 -77.8736 39.8651 -4.13085 GPRESSAVG: 47611500 4.57705 -47.6195 -77.7051 -46.009 24.2746 38.4904 -78.1769 42.0142 -2.5991 TIMING: 47611500 CPU: 82745.2, 0.00929733/step Wall: 82745.2, 0.00929733/step, 6.16852 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47611500 1939.4013 10477.7237 6860.3242 84.4289 -81578.3772 655.4273 0.0000 0.0000 24317.5972 -37243.4745 309.0312 -61561.0717 -37065.5109 309.6874 -90.1631 -66.0312 350541.4886 7.6531 8.7509 PRESSURE: 47612000 61.1183 -383.517 81.8242 -383.517 -498.313 -257.861 81.8242 -257.861 148.512 GPRESSURE: 47612000 221.076 -373.831 -34.3758 -356.511 -540.256 -279.013 254.411 -184.453 87.3135 PRESSAVG: 47612000 -0.450077 -23.6051 -13.5611 -23.6051 -15.2639 -4.54545 -13.5611 -4.54545 -18.562 GPRESSAVG: 47612000 -0.633066 -23.8015 -15.4545 -25.2734 -16.1537 -4.74564 -13.3113 -5.56293 -17.6631 TIMING: 47612000 CPU: 82749.9, 0.00931578/step Wall: 82749.9, 0.00931578/step, 6.17946 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47612000 1905.1298 10432.7122 6953.8906 93.1230 -81464.2410 704.4102 0.0000 0.0000 24369.4893 -37005.4857 309.6906 -61374.9751 -36833.9298 309.8542 -96.2277 -77.2888 351154.7373 -11.4253 -11.4833 LDB: ============= START OF LOAD BALANCING ============== 82753.3 LDB: ============== END OF LOAD BALANCING =============== 82753.3 LDB: =============== DONE WITH MIGRATION ================ 82753.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82753.7 LDB: Largest compute 1744 load 0.044916 is 13.6% of average load 0.329567 LDB: Average compute 0.011215 is 3.4% of average load 0.329567 LDB: TIME 82753.7 LOAD: AVG 0.329567 MAX 0.35998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82753.7 LOAD: AVG 0.329567 MAX 0.35998 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82753.7 LOAD: AVG 0.329567 MAX 0.347408 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82753.7 LDB: =============== DONE WITH MIGRATION ================ 82753.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47612500 -238.646 -180.299 157.029 -180.299 -223.045 223.247 157.029 223.247 32.4174 GPRESSURE: 47612500 -38.2565 -247.359 167.734 -96.3316 -277.622 286.336 203.817 -52.8472 -26.8978 PRESSAVG: 47612500 -6.10413 -22.4465 72.3117 -22.4465 14.5891 -34.5623 72.3117 -34.5623 -2.56537 GPRESSAVG: 47612500 -5.18903 -23.7088 71.2321 -20.3399 15.2946 -34.6316 72.9684 -34.024 -1.91961 TIMING: 47612500 CPU: 82754.6, 0.00935019/step Wall: 82754.6, 0.00935019/step, 6.201 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47612500 1950.9705 10429.7478 6850.7799 104.1242 -81542.5172 646.6873 0.0000 0.0000 24346.2850 -37213.9224 309.3958 -61560.2074 -37043.6193 309.5553 -143.0912 -114.2587 350960.6813 1.9732 2.7287 PRESSURE: 47613000 298.802 -72.9713 104.531 -72.9713 97.1132 270.714 104.531 270.714 768.238 GPRESSURE: 47613000 351.969 -214.716 115.13 -187.736 -14.0532 327.249 42.8674 442.357 805.702 PRESSAVG: 47613000 15.7162 -68.4482 61.3957 -68.4482 -9.26637 -50.6956 61.3957 -50.6956 20.6975 GPRESSAVG: 47613000 14.8211 -70.693 60.4834 -68.7533 -7.51907 -50.271 60.2922 -51.0163 20.4813 TIMING: 47613000 CPU: 82759.2, 0.00930838/step Wall: 82759.2, 0.00930839/step, 6.17198 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47613000 1901.4811 10522.8677 6869.2969 94.7589 -81857.6856 854.3681 0.0000 0.0000 24333.5884 -37281.3244 309.2344 -61614.9128 -37100.2832 309.6282 388.0511 381.2061 350077.7890 9.0491 9.2611 PRESSURE: 47613500 355.852 154.994 231.287 154.994 -181.413 -297.769 231.287 -297.769 -477.813 GPRESSURE: 47613500 294.454 111.703 146.131 10.3214 -150.763 -413.45 40.7767 -318.65 -373.739 PRESSAVG: 47613500 -10.4021 -53.208 -5.82658 -53.208 31.9624 -76.6069 -5.82658 -76.6069 12.3219 GPRESSAVG: 47613500 -8.43773 -52.696 -5.24476 -56.012 31.5963 -77.7301 -5.52864 -77.5728 11.7654 TIMING: 47613500 CPU: 82763.9, 0.00929675/step Wall: 82763.9, 0.00929675/step, 6.16297 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47613500 1939.1638 10266.0872 6893.9292 88.9720 -81504.3360 722.3564 0.0000 0.0000 24368.9047 -37224.9225 309.6832 -61593.8272 -37043.4274 310.2359 -101.1245 -76.6825 351398.6573 11.2941 11.6413 LDB: ============= START OF LOAD BALANCING ============== 82768.2 LDB: ============== END OF LOAD BALANCING =============== 82768.2 LDB: =============== DONE WITH MIGRATION ================ 82768.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82768.6 LDB: Largest compute 3083 load 0.046236 is 14.1% of average load 0.328725 LDB: Average compute 0.011194 is 3.4% of average load 0.328725 LDB: TIME 82768.6 LOAD: AVG 0.328725 MAX 0.360239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82768.6 LOAD: AVG 0.328725 MAX 0.360239 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82768.6 LOAD: AVG 0.328725 MAX 0.346459 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82768.6 LDB: =============== DONE WITH MIGRATION ================ 82768.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47614000 -450.012 42.638 150.481 42.638 136.139 388.822 150.481 388.822 -652.568 GPRESSURE: 47614000 -416.522 53.0289 186.139 193.523 117.553 460.291 65.0705 327.864 -653.302 PRESSAVG: 47614000 -9.66588 -58.6845 22.537 -58.6845 -5.82942 -31.3722 22.537 -31.3722 8.15593 GPRESSAVG: 47614000 -9.77594 -59.6401 22.9999 -58.3688 -8.04637 -31.4119 24.1574 -30.6871 7.31442 TIMING: 47614000 CPU: 82768.5, 0.00931859/step Wall: 82768.5, 0.00931859/step, 6.17616 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47614000 1924.2577 10281.0845 6882.3965 98.9178 -81378.3928 608.0194 0.0000 0.0000 24269.0981 -37314.6187 308.4149 -61583.7169 -37124.6183 310.0768 -322.1474 -317.4235 351672.1036 -2.4465 -3.5026 PRESSURE: 47614500 -512.264 40.4067 88.818 40.4067 -263.689 25.2145 88.818 25.2145 -317.379 GPRESSURE: 47614500 -439.42 -5.60847 279.466 30.9586 -275.384 10.7617 49.3209 148.717 -220.123 PRESSAVG: 47614500 36.4081 -18.1764 79.8068 -18.1764 -0.423155 -6.57761 79.8068 -6.57761 13.676 GPRESSAVG: 47614500 36.4209 -17.9891 78.8175 -16.988 -0.919148 -4.86608 78.8632 -4.99776 14.4074 TIMING: 47614500 CPU: 82773.2, 0.00929954/step Wall: 82773.2, 0.00929954/step, 6.16224 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47614500 1925.5133 10506.2955 6848.2391 91.6948 -81466.4747 697.8908 0.0000 0.0000 24286.7934 -37110.0478 308.6397 -61396.8412 -36932.3640 309.1888 -364.4438 -311.6421 351893.8231 16.5537 16.6364 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 -130.62 234.509 -239.023 234.509 -556.533 -163.253 -239.023 -163.253 -478.947 GPRESSURE: 47615000 -65.0372 341.647 -189.255 217.103 -558.342 -276.661 -108.611 5.68558 -480.062 PRESSAVG: 47615000 -32.4096 -15.0853 21.1014 -15.0853 71.0289 25.2966 21.1014 25.2966 10.5667 GPRESSAVG: 47615000 -31.9865 -15.0744 21.327 -15.8378 71.6576 26.5782 21.7103 23.0562 11.0537 TIMING: 47615000 CPU: 82777.9, 0.00948086/step Wall: 82777.9, 0.00948086/step, 6.28107 hours remaining, 3932.718750 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: 47615000 1871.5357 10467.4486 6841.8155 86.4570 -81076.9716 325.2516 0.0000 0.0000 24369.9028 -37114.5605 309.6959 -61484.4632 -36943.6612 309.5070 -388.7000 -367.8138 350477.3730 16.3953 16.9083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47615000 LDB: ============= START OF LOAD BALANCING ============== 82783.2 LDB: ============== END OF LOAD BALANCING =============== 82783.2 LDB: =============== DONE WITH MIGRATION ================ 82783.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82783.6 LDB: Largest compute 3083 load 0.045484 is 13.8% of average load 0.329424 LDB: Average compute 0.011243 is 3.4% of average load 0.329424 LDB: TIME 82783.6 LOAD: AVG 0.329424 MAX 0.360749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82783.6 LOAD: AVG 0.329424 MAX 0.360749 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82783.6 LOAD: AVG 0.329424 MAX 0.347103 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82783.6 LDB: =============== DONE WITH MIGRATION ================ 82783.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47615500 341.097 322.895 24.707 322.895 -166.563 275.672 24.707 275.672 78.6248 GPRESSURE: 47615500 308.323 49.0681 -33.8802 288.67 -36.7103 277.315 -109.52 352.128 30.9476 PRESSAVG: 47615500 9.34807 48.4843 57.0259 48.4843 63.2581 7.32428 57.0259 7.32428 -16.252 GPRESSAVG: 47615500 9.68983 48.4118 57.151 48.567 62.1566 5.65545 58.0429 8.12712 -16.8334 TIMING: 47615500 CPU: 82782.6, 0.0094307/step Wall: 82782.6, 0.0094307/step, 6.24653 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47615500 1893.3661 10321.2827 6873.8530 87.1957 -81480.2230 793.8468 0.0000 0.0000 24388.9750 -37121.7037 309.9383 -61510.6786 -36933.5318 309.8435 84.3864 100.8533 350946.5308 18.7847 18.3377 PRESSURE: 47616000 323.689 -258.247 -47.0437 -258.247 -95.2531 182.845 -47.0437 182.845 -122.503 GPRESSURE: 47616000 310.503 -210.666 36.9223 -113.086 -99.0022 82.216 -136.725 142.79 -33.891 PRESSAVG: 47616000 -51.9493 -7.35838 39.1905 -7.35838 43.041 10.6224 39.1905 10.6224 -2.15303 GPRESSAVG: 47616000 -52.4511 -5.601 38.4284 -5.67239 44.5073 11.0214 37.673 8.75644 -2.53991 TIMING: 47616000 CPU: 82787.3, 0.00928227/step Wall: 82787.3, 0.00928227/step, 6.14693 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47616000 1920.1362 10563.0836 6865.6029 87.6590 -81343.2252 651.0565 0.0000 0.0000 24385.3820 -36870.3049 309.8926 -61255.6870 -36692.9335 310.8175 35.3111 59.2031 351312.1584 -3.6871 -3.4946 PRESSURE: 47616500 141.476 205.791 253.462 205.791 -6.09475 -3.89225 253.462 -3.89225 754.07 GPRESSURE: 47616500 117.463 -6.40853 370.913 220.002 83.2015 -72.9699 247.1 191.564 754.984 PRESSAVG: 47616500 -37.5935 -36.6036 100.392 -36.6036 47.0773 7.91053 100.392 7.91053 0.183241 GPRESSAVG: 47616500 -39.4236 -39.2019 97.5645 -36.5565 47.6876 9.3101 102.871 10.0008 0.981165 TIMING: 47616500 CPU: 82791.9, 0.00932131/step Wall: 82791.9, 0.0093213/step, 6.17148 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47616500 1942.9525 10424.8057 6858.2564 93.4418 -81676.6498 840.6943 0.0000 0.0000 24277.7879 -37238.7113 308.5253 -61516.4992 -37065.9642 309.0286 296.4838 318.5494 350301.9494 3.2224 3.0817 LDB: ============= START OF LOAD BALANCING ============== 82798.1 LDB: ============== END OF LOAD BALANCING =============== 82798.1 LDB: =============== DONE WITH MIGRATION ================ 82798.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82798.5 LDB: Largest compute 3083 load 0.046101 is 13.9% of average load 0.331128 LDB: Average compute 0.011265 is 3.4% of average load 0.331128 LDB: TIME 82798.5 LOAD: AVG 0.331128 MAX 0.357675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82798.5 LOAD: AVG 0.331128 MAX 0.357675 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82798.5 LOAD: AVG 0.331128 MAX 0.348993 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82798.5 LDB: =============== DONE WITH MIGRATION ================ 82798.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47617000 -277.438 100.878 -219.891 100.878 -272.444 -60.2151 -219.891 -60.2151 -250.94 GPRESSURE: 47617000 -287.926 -184.062 -86.6576 210.42 -211.091 49.9016 -175.985 -366.07 -219.239 PRESSAVG: 47617000 40.7752 -8.20388 -27.9621 -8.20388 -47.9244 31.8097 -27.9621 31.8097 -22.9221 GPRESSAVG: 47617000 40.4418 -7.10333 -29.2868 -6.68815 -47.73 29.7928 -29.5593 30.2895 -22.9911 TIMING: 47617000 CPU: 82796.6, 0.00926586/step Wall: 82796.6, 0.00926586/step, 6.13349 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47617000 1955.1823 10477.8060 6858.1778 95.1580 -81551.2359 740.9471 0.0000 0.0000 24672.0648 -36751.8999 313.5358 -61423.9647 -36572.6198 310.5270 -266.9407 -239.4188 349285.6003 -10.0238 -10.0931 PRESSURE: 47617500 -250.183 21.3108 -23.4827 21.3108 125.567 -241.306 -23.4827 -241.306 526.803 GPRESSURE: 47617500 -285.685 79.2797 -85.0673 87.3637 190.436 -275.582 167.122 -162.132 535.115 PRESSAVG: 47617500 4.8581 -71.2896 35.2204 -71.2896 27.8284 -5.09234 35.2204 -5.09234 4.82819 GPRESSAVG: 47617500 4.82938 -70.4832 35.8591 -70.021 28.6463 -5.04277 38.1105 -4.69586 5.40734 TIMING: 47617500 CPU: 82801.2, 0.0092725/step Wall: 82801.2, 0.0092725/step, 6.13659 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47617500 1939.8579 10419.3486 6931.5095 93.7128 -81435.7041 738.6505 0.0000 0.0000 24359.3941 -36953.2308 309.5624 -61312.6249 -36781.3576 311.3335 134.0623 146.6221 349893.1065 12.5049 12.9610 PRESSURE: 47618000 137.933 -61.2178 215.531 -61.2178 572.373 -89.6227 215.531 -89.6227 -31.6867 GPRESSURE: 47618000 182.096 -206.885 105.122 13.8856 621.381 -176.965 223.614 23.3587 -113.991 PRESSAVG: 47618000 -40.4499 10.2142 42.4485 10.2142 57.9773 68.306 42.4485 68.306 -3.98309 GPRESSAVG: 47618000 -39.2932 10.6814 41.6272 7.84884 58.1431 68.8349 41.5476 68.1611 -6.2622 TIMING: 47618000 CPU: 82805.9, 0.00931096/step Wall: 82805.9, 0.00931097/step, 6.16076 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47618000 1910.9691 10342.5895 6876.6056 83.3410 -81388.1379 445.6581 0.0000 0.0000 24515.4429 -37213.5317 311.5454 -61728.9746 -37026.1610 310.0001 226.2067 229.8287 350646.9689 4.5148 4.1959 PRESSURE: 47618500 -28.9063 -85.0455 169.938 -85.0455 45.0583 -163.461 169.938 -163.461 -58.2715 GPRESSURE: 47618500 63.7688 -72.9773 99.7201 -150.087 99.2389 -84.0338 279.528 -298.309 -163.266 PRESSAVG: 47618500 -38.5208 -38.2258 36.7546 -38.2258 8.85634 -3.21207 36.7546 -3.21207 -13.496 GPRESSAVG: 47618500 -37.4015 -38.6346 37.577 -39.5194 8.81865 -3.74319 36.2088 -3.25567 -14.016 TIMING: 47618500 CPU: 82810.5, 0.00928296/step Wall: 82810.5, 0.00928296/step, 6.14093 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47618500 1937.5757 10464.1380 6856.0914 91.8103 -81741.9133 724.0435 0.0000 0.0000 24378.7194 -37289.5351 309.8079 -61668.2544 -37110.7386 309.5868 -14.0398 -0.0861 349552.1526 -14.3868 -14.1996 LDB: ============= START OF LOAD BALANCING ============== 82813 LDB: ============== END OF LOAD BALANCING =============== 82813 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82813 LDB: ============= START OF LOAD BALANCING ============== 82813.3 LDB: Largest compute 3084 load 0.045537 is 13.9% of average load 0.327581 LDB: Average compute 0.011222 is 3.4% of average load 0.327581 LDB: TIME 82813.3 LOAD: AVG 0.327581 MAX 0.353265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82813.3 LOAD: AVG 0.327581 MAX 0.353265 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82813.3 LOAD: AVG 0.327581 MAX 0.344636 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82813.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82813.4 PRESSURE: 47619000 -338.412 -355.881 -373.601 -355.881 -438.03 207.033 -373.601 207.033 124.762 GPRESSURE: 47619000 -388.526 -265.619 -219.547 -376.393 -253.73 287.108 -309.393 243.639 78.011 PRESSAVG: 47619000 4.00033 -47.9488 28.9731 -47.9488 -8.98298 -40.0822 28.9731 -40.0822 -14.3982 GPRESSAVG: 47619000 4.25648 -47.2299 30.086 -45.3414 -8.4595 -37.2927 29.2447 -42.244 -11.7445 TIMING: 47619000 CPU: 82815.2, 0.00930842/step Wall: 82815.2, 0.00930842/step, 6.15649 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47619000 1926.3877 10387.0349 6844.0714 97.7320 -81388.2262 603.4276 0.0000 0.0000 24414.1460 -37115.4267 310.2581 -61529.5726 -36932.8853 309.2271 -217.2270 -188.0815 351429.8774 -6.4603 -5.3159 PRESSURE: 47619500 -310.664 -273.761 -72.9707 -273.761 80.3199 81.8255 -72.9707 81.8255 -357.966 GPRESSURE: 47619500 -314.99 -430.169 51.3086 25.2034 83.5706 -37.7763 -12.5608 47.0645 -327.251 PRESSAVG: 47619500 12.099 -53.413 45.6139 -53.413 -15.2511 -58.2302 45.6139 -58.2302 33.9207 GPRESSAVG: 47619500 11.5235 -53.688 45.8587 -54.3883 -14.9929 -59.5633 46.0181 -58.2774 34.261 TIMING: 47619500 CPU: 82819.8, 0.00929305/step Wall: 82819.8, 0.00929305/step, 6.14503 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47619500 1985.6144 10461.4191 6857.9481 102.2882 -81274.0162 520.1462 0.0000 0.0000 24227.7400 -37118.8602 307.8893 -61346.6002 -36938.2154 309.5857 -196.1035 -186.2234 350659.5243 10.2562 10.2639 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 -586.101 87.1355 -256.424 87.1355 14.1123 155.204 -256.424 155.204 361.545 GPRESSURE: 47620000 -520.073 111.159 -221.224 8.22893 77.2806 138.121 -119.983 247.598 258.933 PRESSAVG: 47620000 -38.6709 -32.0388 -2.40715 -32.0388 5.00663 15.5316 -2.40715 15.5316 -3.7534 GPRESSAVG: 47620000 -37.6783 -32.9198 -0.168312 -31.8918 6.11753 15.6032 -3.11414 16.2 -4.12484 TIMING: 47620000 CPU: 82824.5, 0.00931722/step Wall: 82824.5, 0.00931722/step, 6.15972 hours remaining, 3932.718750 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: 47620000 1899.0061 10441.9001 6822.0819 82.4492 -81277.1988 635.7664 0.0000 0.0000 24440.5180 -36955.4771 310.5933 -61395.9950 -36784.4083 309.8526 -70.1481 -61.2865 352159.3640 -12.4726 -11.8952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47620000 LDB: ============= START OF LOAD BALANCING ============== 82827.9 LDB: ============== END OF LOAD BALANCING =============== 82827.9 LDB: =============== DONE WITH MIGRATION ================ 82827.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82828.2 LDB: Largest compute 454 load 0.050338 is 15.4% of average load 0.327635 LDB: Average compute 0.011159 is 3.4% of average load 0.327635 LDB: TIME 82828.2 LOAD: AVG 0.327635 MAX 0.35565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82828.2 LOAD: AVG 0.327635 MAX 0.35565 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82828.2 LOAD: AVG 0.327635 MAX 0.345457 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82828.2 LDB: =============== DONE WITH MIGRATION ================ 82828.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47620500 -361.664 -94.4617 28.3962 -94.4617 94.8998 -128.532 28.3962 -128.532 656.126 GPRESSURE: 47620500 -228.075 -72.4869 -59.4628 -274.463 42.2284 -42.2067 -49.912 -187.814 649.364 PRESSAVG: 47620500 -54.5796 -57.6265 -11.5735 -57.6265 41.2936 48.5084 -11.5735 48.5084 7.9846 GPRESSAVG: 47620500 -54.7128 -56.2058 -14.8531 -58.2442 41.7148 48.1967 -8.38814 48.6818 7.91203 TIMING: 47620500 CPU: 82829.1, 0.00929677/step Wall: 82829.1, 0.00929677/step, 6.1449 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47620500 1898.5038 10482.3732 6881.4586 93.7920 -81710.5230 866.9168 0.0000 0.0000 24426.2053 -37061.2733 310.4114 -61487.4786 -36895.0593 309.8431 129.7872 154.5058 350452.0127 -1.7671 -1.6953 PRESSURE: 47621000 -479.698 177.364 -47.2734 177.364 -514.902 75.4042 -47.2734 75.4042 -337.166 GPRESSURE: 47621000 -481.057 114.365 1.68445 207.458 -601.304 48.7567 -8.48919 71.7687 -202.881 PRESSAVG: 47621000 12.7591 3.03063 46.8261 3.03063 2.07993 46.5091 46.8261 46.5091 9.46072 GPRESSAVG: 47621000 13.3156 3.77512 47.4374 3.773 2.87068 45.8029 46.7858 47.5959 10.8145 TIMING: 47621000 CPU: 82833.7, 0.00926793/step Wall: 82833.7, 0.00926793/step, 6.12456 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47621000 1951.1556 10371.1648 6868.5144 83.9932 -81289.2228 516.5334 0.0000 0.0000 24404.5307 -37093.3308 310.1360 -61497.8615 -36903.6536 309.7959 -443.9217 -428.4139 351630.2360 8.0999 9.0003 PRESSURE: 47621500 -68.7658 -230.596 -298.826 -230.596 -241.881 -118.948 -298.826 -118.948 -206.462 GPRESSURE: 47621500 -48.1919 -312.401 -185.641 -293.524 -236.641 104.205 -212.87 -118.593 -200.714 PRESSAVG: 47621500 18.1161 2.48292 49.9626 2.48292 3.14747 -12.4705 49.9626 -12.4705 -14.3079 GPRESSAVG: 47621500 19.9411 1.62465 51.1692 1.95194 2.1176 -12.8629 49.8456 -13.5144 -14.7488 TIMING: 47621500 CPU: 82838.4, 0.00931877/step Wall: 82838.4, 0.00931877/step, 6.15686 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47621500 1888.1159 10275.8665 6837.2951 94.6096 -81349.4217 524.0461 0.0000 0.0000 24436.7342 -37292.7543 310.5452 -61729.4884 -37117.3966 309.2833 -172.3695 -161.8491 348963.4215 2.3186 2.4366 LDB: ============= START OF LOAD BALANCING ============== 82842.7 LDB: ============== END OF LOAD BALANCING =============== 82842.7 LDB: =============== DONE WITH MIGRATION ================ 82842.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82843.1 LDB: Largest compute 3084 load 0.046419 is 14.1% of average load 0.329624 LDB: Average compute 0.011233 is 3.4% of average load 0.329624 LDB: TIME 82843.1 LOAD: AVG 0.329624 MAX 0.354882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82843.1 LOAD: AVG 0.329624 MAX 0.354882 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82843.1 LOAD: AVG 0.329624 MAX 0.347225 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82843.1 LDB: =============== DONE WITH MIGRATION ================ 82843.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47622000 -256.936 -384.153 114.904 -384.153 -198.804 52.7785 114.904 52.7785 -464.854 GPRESSURE: 47622000 -249.555 -252.373 164.404 -395.299 -217.422 -27.7245 -26.5726 101.218 -388.513 PRESSAVG: 47622000 37.1199 -39.7095 28.9968 -39.7095 -8.94249 10.8621 28.9968 10.8621 19.5397 GPRESSAVG: 47622000 36.1245 -40.1564 28.1675 -39.4542 -8.54981 12.6555 28.6031 12.4082 20.1941 TIMING: 47622000 CPU: 82843.1, 0.00933334/step Wall: 82843.1, 0.00933334/step, 6.16519 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47622000 1935.6483 10350.5543 6888.1584 91.8542 -81350.1934 635.8545 0.0000 0.0000 24246.0398 -37202.0839 308.1218 -61448.1237 -37024.7500 309.1109 -306.8644 -285.1630 350351.8461 15.9057 15.9229 PRESSURE: 47622500 -510.107 146.857 268.055 146.857 -203.801 47.2845 268.055 47.2845 -324.491 GPRESSURE: 47622500 -453.416 286.586 371.736 115.202 -222.182 2.74646 202.52 -51.5993 -350.085 PRESSAVG: 47622500 43.7105 -57.4204 1.93289 -57.4204 -50.6784 64.9997 1.93289 64.9997 -35.0178 GPRESSAVG: 47622500 44.688 -57.1889 3.146 -56.96 -51.4682 65.5286 3.37559 65.0307 -34.6708 TIMING: 47622500 CPU: 82847.7, 0.00925574/step Wall: 82847.7, 0.00925574/step, 6.11265 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47622500 1939.1540 10382.0522 6802.8954 95.3311 -81393.5365 557.3564 0.0000 0.0000 24294.3242 -37322.4232 308.7354 -61616.7473 -37143.1023 309.1965 -346.1327 -341.8944 350803.3851 -13.9952 -13.8170 PRESSURE: 47623000 -397.107 97.8398 67.1769 97.8398 -99.5604 -68.6025 67.1769 -68.6025 -161.075 GPRESSURE: 47623000 -327.083 66.7659 128.101 197.451 -113.425 -70.4907 115.726 -129.046 -145.979 PRESSAVG: 47623000 53.2981 -31.4456 -32.2983 -31.4456 -69.8961 -28.3872 -32.2983 -28.3872 -5.15091 GPRESSAVG: 47623000 51.0266 -33.1749 -34.3456 -33.4308 -68.0558 -27.3725 -33.1406 -28.2123 -4.77654 TIMING: 47623000 CPU: 82852.4, 0.00933528/step Wall: 82852.4, 0.00933528/step, 6.16388 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47623000 1851.4641 10389.3321 6833.3530 96.3894 -81535.8170 630.9833 0.0000 0.0000 24385.2677 -37349.0275 309.8912 -61734.2952 -37167.0555 308.5290 -219.2477 -195.4956 350839.9033 -7.2496 -7.2686 LDB: ============= START OF LOAD BALANCING ============== 82857.6 LDB: ============== END OF LOAD BALANCING =============== 82857.6 LDB: =============== DONE WITH MIGRATION ================ 82857.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82858 LDB: Largest compute 3084 load 0.046609 is 14.2% of average load 0.327180 LDB: Average compute 0.011185 is 3.4% of average load 0.327180 LDB: TIME 82858 LOAD: AVG 0.32718 MAX 0.358792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82858 LOAD: AVG 0.32718 MAX 0.358792 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82858 LOAD: AVG 0.32718 MAX 0.344763 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82858 LDB: =============== DONE WITH MIGRATION ================ 82858 Info: useSync: 1 useProxySync: 0 PRESSURE: 47623500 20.622 237.426 -210.087 237.426 -433.219 246.975 -210.087 246.975 85.8854 GPRESSURE: 47623500 -53.4578 161.316 -22.4487 371.623 -310.195 218.333 -227.559 188.367 71.6034 PRESSAVG: 47623500 -19.1316 -15.0027 -27.0547 -15.0027 -18.5793 68.5137 -27.0547 68.5137 -9.38358 GPRESSAVG: 47623500 -19.6156 -14.48 -27.8746 -14.3944 -19.0947 67.9509 -25.403 68.1722 -10.2291 TIMING: 47623500 CPU: 82857, 0.0093124/step Wall: 82857, 0.0093124/step, 6.14748 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47623500 1893.0790 10513.4108 6854.7803 80.3693 -81372.3505 636.6633 0.0000 0.0000 24591.2055 -36802.8424 312.5082 -61394.0479 -36625.7630 310.8885 -108.9038 -97.3499 350568.4839 -15.6981 -16.3131 PRESSURE: 47624000 364.196 -288.373 -255.516 -288.373 390.678 127.188 -255.516 127.188 -90.9953 GPRESSURE: 47624000 398.462 -287.212 -254.41 -268.875 428.377 154.598 -347.213 107.313 -167.498 PRESSAVG: 47624000 46.0371 2.39992 -38.3962 2.39992 -59.0796 -37.6684 -38.3962 -37.6684 -20.7137 GPRESSAVG: 47624000 45.2113 3.81168 -37.6418 3.44265 -60.8051 -36.8268 -41.6852 -36.8456 -20.6298 TIMING: 47624000 CPU: 82861.6, 0.00922767/step Wall: 82861.6, 0.00922767/step, 6.09026 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47624000 1895.1136 10600.8838 6850.7220 89.5243 -81578.2151 760.3337 0.0000 0.0000 24424.6418 -36956.9959 310.3915 -61381.6377 -36774.7521 311.6733 221.2929 219.7804 350924.9464 -11.2521 -12.0746 PRESSURE: 47624500 -238.337 -86.9626 334.713 -86.9626 -261.645 -64.9383 334.713 -64.9383 397.318 GPRESSURE: 47624500 -96.1125 -48.0958 364.196 18.4808 -265.08 -71.3338 301.584 -131.775 341.561 PRESSAVG: 47624500 -4.97519 -34.8567 45.0886 -34.8567 12.2037 -1.49502 45.0886 -1.49502 -13.9767 GPRESSAVG: 47624500 -5.04884 -34.2953 42.7642 -35.0827 11.5245 -1.32172 47.1169 -0.0451612 -14.8486 TIMING: 47624500 CPU: 82866.3, 0.00927265/step Wall: 82866.3, 0.00927265/step, 6.11866 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47624500 1905.1415 10325.1863 6833.0861 81.6461 -81359.6776 726.4550 0.0000 0.0000 24374.0053 -37114.1572 309.7480 -61488.1626 -36932.7209 310.8432 -34.2214 -6.5437 351848.2392 -2.2494 -2.7910 LDB: ============= START OF LOAD BALANCING ============== 82872.5 LDB: ============== END OF LOAD BALANCING =============== 82872.5 LDB: =============== DONE WITH MIGRATION ================ 82872.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82872.9 LDB: Largest compute 3083 load 0.044639 is 13.6% of average load 0.328754 LDB: Average compute 0.011203 is 3.4% of average load 0.328754 LDB: TIME 82872.9 LOAD: AVG 0.328754 MAX 0.354004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82872.9 LOAD: AVG 0.328754 MAX 0.354004 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82872.9 LOAD: AVG 0.328754 MAX 0.346571 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82872.9 LDB: =============== DONE WITH MIGRATION ================ 82872.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47625000 WRITING COORDINATES TO RESTART FILE AT STEP 47625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47625000 -113.547 6.89308 93.7526 6.89308 263.575 223.845 93.7526 223.845 -66.5625 GPRESSURE: 47625000 -117.956 19.9351 106.129 62.7797 267.624 60.7527 228.126 211.042 27.7278 PRESSAVG: 47625000 36.4454 -55.3019 15.7989 -55.3019 -23.9403 -1.46538 15.7989 -1.46538 -7.96336 GPRESSAVG: 47625000 37.8565 -54.5185 15.7166 -56.8068 -24.3405 -2.0299 15.9211 -2.21915 -7.48361 TIMING: 47625000 CPU: 82871, 0.00939542/step Wall: 82871, 0.00939542/step, 6.19837 hours remaining, 3932.718750 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: 47625000 1877.8258 10382.6783 6866.2364 101.5483 -81366.2899 626.7008 0.0000 0.0000 24249.5954 -37261.7050 308.1670 -61511.3004 -37098.5488 308.6313 27.8221 59.1320 350516.8393 1.5139 2.0108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47625000 PRESSURE: 47625500 -344.546 -48.5226 166.399 -48.5226 -8.12787 -62.2352 166.399 -62.2352 -435.555 GPRESSURE: 47625500 -337.527 -156.498 117.482 -47.6004 -80.1596 -85.9876 -151.682 4.21989 -305.154 PRESSAVG: 47625500 0.439779 -20.4059 1.51005 -20.4059 -15.4678 -5.75322 1.51005 -5.75322 21.4542 GPRESSAVG: 47625500 0.325985 -20.566 1.72527 -19.3359 -15.7609 -5.19555 -0.591079 -5.29564 20.7892 TIMING: 47625500 CPU: 82875.6, 0.00924989/step Wall: 82875.6, 0.00924989/step, 6.10107 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47625500 1879.6859 10398.1037 6895.3037 94.8080 -81452.2830 553.8677 0.0000 0.0000 24322.0791 -37308.4349 309.0881 -61630.5141 -37137.2188 309.1740 -262.7430 -240.9469 351578.3442 2.1421 1.7848 PRESSURE: 47626000 -171.253 -289.16 242.89 -289.16 -223.086 -311.597 242.89 -311.597 91.073 GPRESSURE: 47626000 -113.575 -22.5169 225.165 -354.574 -269.974 -222.476 331.492 -311.389 82.7686 PRESSAVG: 47626000 -43.8583 -26.967 12.3734 -26.967 9.98205 -17.2803 12.3734 -17.2803 9.01188 GPRESSAVG: 47626000 -43.1531 -29.0761 9.93595 -27.503 8.30716 -19.2003 14.8254 -16.2872 9.26117 TIMING: 47626000 CPU: 82880.2, 0.00924848/step Wall: 82880.2, 0.00924848/step, 6.09886 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47626000 1894.6932 10386.9007 6794.7880 89.6343 -81337.6372 675.7682 0.0000 0.0000 24325.1781 -37170.6746 309.1275 -61495.8527 -36983.3617 309.0101 -101.0887 -100.2601 350430.0416 -8.2881 -8.5282 PRESSURE: 47626500 372.587 250.357 25.8411 250.357 -49.3208 -52.0188 25.8411 -52.0188 525.65 GPRESSURE: 47626500 274.88 216.301 8.24202 233.203 52.0483 -23.3626 146.086 122.836 509.913 PRESSAVG: 47626500 -67.1722 2.54168 52.6257 2.54168 23.9072 -27.2174 52.6257 -27.2174 19.5932 GPRESSAVG: 47626500 -65.613 2.22951 55.0403 0.858832 24.4875 -25.7393 53.3526 -25.2002 17.7182 TIMING: 47626500 CPU: 82884.9, 0.00925643/step Wall: 82884.9, 0.00925643/step, 6.10281 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47626500 1883.8484 10420.4318 6911.7875 77.1985 -81192.7433 372.7055 0.0000 0.0000 24267.7131 -37259.0584 308.3973 -61526.7715 -37083.4774 309.3111 282.9721 278.9473 348970.2110 -7.8906 -7.8024 LDB: ============= START OF LOAD BALANCING ============== 82887.3 LDB: ============== END OF LOAD BALANCING =============== 82887.3 LDB: =============== DONE WITH MIGRATION ================ 82887.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82887.7 LDB: Largest compute 454 load 0.045127 is 13.7% of average load 0.329426 LDB: Average compute 0.011270 is 3.4% of average load 0.329426 LDB: TIME 82887.7 LOAD: AVG 0.329426 MAX 0.357795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82887.7 LOAD: AVG 0.329426 MAX 0.357795 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82887.7 LOAD: AVG 0.329426 MAX 0.34653 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82887.7 LDB: =============== DONE WITH MIGRATION ================ 82887.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47627000 -208.58 -93.7505 -76.3221 -93.7505 335.081 346.874 -76.3221 346.874 149.862 GPRESSURE: 47627000 -185.412 -121.469 -106.73 -293.27 288.889 182.641 -32.4335 375.632 162.649 PRESSAVG: 47627000 38.3807 36.0174 49.2982 36.0174 -4.41635 53.2746 49.2982 53.2746 14.1798 GPRESSAVG: 47627000 38.6366 39.0218 49.2036 36.8668 -5.20971 53.4687 48.9279 52.7564 15.4973 TIMING: 47627000 CPU: 82889.5, 0.00926569/step Wall: 82889.5, 0.00926569/step, 6.10763 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47627000 1885.0512 10409.5559 6890.4441 79.9693 -81313.6799 544.3846 0.0000 0.0000 24454.2615 -37050.0132 310.7679 -61504.2747 -36865.6824 309.5066 92.1209 88.7088 349599.0466 16.0480 16.3081 PRESSURE: 47627500 366.243 -40.1394 105.905 -40.1394 -527.297 111.883 105.905 111.883 -191.659 GPRESSURE: 47627500 331.187 -83.6435 107.324 -181.28 -452.497 30.1044 -9.10306 243.162 -135.045 PRESSAVG: 47627500 13.7544 -37.8683 35.9181 -37.8683 18.3972 45.805 35.9181 45.805 8.3074 GPRESSAVG: 47627500 13.4236 -38.3347 37.1143 -37.9527 17.399 45.3421 36.2278 47.0442 8.92545 TIMING: 47627500 CPU: 82894.1, 0.0092641/step Wall: 82894.1, 0.00926409/step, 6.1053 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47627500 1866.3624 10416.6223 6905.5627 97.1278 -81547.9237 659.2031 0.0000 0.0000 24419.4655 -37183.5799 310.3257 -61603.0454 -37006.6126 309.8756 -117.5710 -85.4516 349834.3893 13.4863 13.2493 PRESSURE: 47628000 234.333 449.017 -73.653 449.017 39.4993 -200.639 -73.653 -200.639 15.0559 GPRESSURE: 47628000 301.468 433.892 -117.83 315.918 -5.56299 -229.86 -62.4166 -158.037 48.8283 PRESSAVG: 47628000 -50.2569 -33.2787 41.7873 -33.2787 65.2245 43.125 41.7873 43.125 -42.5491 GPRESSAVG: 47628000 -49.8924 -34.317 40.9686 -32.5515 65.383 44.8347 40.7483 43.7176 -41.5848 TIMING: 47628000 CPU: 82898.7, 0.00924391/step Wall: 82898.7, 0.00924391/step, 6.09071 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47628000 1906.1941 10467.8666 6851.8197 80.6784 -81801.4935 913.2097 0.0000 0.0000 24387.1948 -37194.5302 309.9156 -61581.7250 -37008.7913 309.8807 96.2961 114.9111 349897.3269 -9.1938 -8.6981 LDB: ============= START OF LOAD BALANCING ============== 82902.1 LDB: ============== END OF LOAD BALANCING =============== 82902.1 LDB: =============== DONE WITH MIGRATION ================ 82902.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82902.5 LDB: Largest compute 3083 load 0.047035 is 14.3% of average load 0.328961 LDB: Average compute 0.011202 is 3.4% of average load 0.328961 LDB: TIME 82902.5 LOAD: AVG 0.328961 MAX 0.35467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82902.5 LOAD: AVG 0.328961 MAX 0.35467 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82902.5 LOAD: AVG 0.328961 MAX 0.346826 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82902.5 LDB: =============== DONE WITH MIGRATION ================ 82902.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47628500 749.768 -143.019 100.276 -143.019 730.813 170.506 100.276 170.506 162.091 GPRESSURE: 47628500 590.254 -115.174 -53.8124 -10.6087 795.36 65.2677 39.2057 51.0592 319.603 PRESSAVG: 47628500 -30.2221 0.0319547 -9.7607 0.0319547 54.3917 -11.992 -9.7607 -11.992 -15.2623 GPRESSAVG: 47628500 -30.0141 1.39446 -9.70846 -0.113323 56.1015 -12.257 -10.3918 -10.0845 -16.8032 TIMING: 47628500 CPU: 82903.4, 0.00931062/step Wall: 82903.4, 0.00931062/step, 6.13337 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47628500 1900.5503 10457.3505 6804.9076 97.5482 -81836.1866 878.5089 0.0000 0.0000 24405.7373 -37291.5838 310.1513 -61697.3212 -37100.6186 309.3094 547.5576 568.4056 349408.5226 2.9691 3.0947 PRESSURE: 47629000 -246.666 366.576 44.2482 366.576 115.003 208.078 44.2482 208.078 -414.848 GPRESSURE: 47629000 -218.914 292.751 -35.0901 382.474 18.2346 154.425 5.54002 236.059 -281.776 PRESSAVG: 47629000 -53.7713 -22.1859 -1.43764 -22.1859 54.444 -16.3101 -1.43764 -16.3101 19.9577 GPRESSAVG: 47629000 -54.517 -23.089 -2.14054 -22.1916 52.5427 -15.7727 -0.9737 -15.4306 18.309 TIMING: 47629000 CPU: 82908, 0.00930297/step Wall: 82908, 0.00930297/step, 6.12704 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47629000 1945.8540 10354.6822 6839.2602 95.7545 -81592.0464 647.6425 0.0000 0.0000 24327.2798 -37381.5732 309.1542 -61708.8530 -37202.4219 308.7853 -182.1701 -160.8186 349219.1235 6.8768 5.4449 PRESSURE: 47629500 -37.765 233.128 75.1991 233.128 8.61336 -209.664 75.1991 -209.664 -488.585 GPRESSURE: 47629500 -59.1411 309.245 198.936 384.158 25.9883 -204.109 107.144 -217.133 -393.397 PRESSAVG: 47629500 -70.4623 -6.17531 36.9664 -6.17531 69.6145 2.33398 36.9664 2.33398 56.9684 GPRESSAVG: 47629500 -69.9204 -7.04537 36.6582 -4.77068 70.9978 3.28805 36.0211 0.466799 57.3551 TIMING: 47629500 CPU: 82912.7, 0.00933183/step Wall: 82912.7, 0.00933183/step, 6.14475 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47629500 1874.3530 10464.5898 6817.1106 90.2265 -81545.5151 697.9051 0.0000 0.0000 24344.3070 -37257.0232 309.3706 -61601.3302 -37074.9054 309.2542 -172.5788 -142.1833 349649.0226 18.7069 19.4775 LDB: ============= START OF LOAD BALANCING ============== 82917 LDB: ============== END OF LOAD BALANCING =============== 82917 LDB: =============== DONE WITH MIGRATION ================ 82917 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82917.4 LDB: Largest compute 3084 load 0.050580 is 15.4% of average load 0.328543 LDB: Average compute 0.011205 is 3.4% of average load 0.328543 LDB: TIME 82917.4 LOAD: AVG 0.328543 MAX 0.352681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82917.4 LOAD: AVG 0.328543 MAX 0.352681 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82917.4 LOAD: AVG 0.328543 MAX 0.346097 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82917.4 LDB: =============== DONE WITH MIGRATION ================ 82917.4 Info: useSync: 1 useProxySync: 0 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 -26.84 -232.305 2.58163 -232.305 736.773 -134.207 2.58163 -134.207 -135.275 GPRESSURE: 47630000 -162.874 -91.496 204.36 -282.374 854.82 -8.42284 -6.68835 -49.7551 -117.01 PRESSAVG: 47630000 -45.4595 16.1727 62.7323 16.1727 71.3977 14.5951 62.7323 14.5951 -6.19633 GPRESSAVG: 47630000 -45.4849 14.3492 61.0659 16.1312 72.4561 14.0987 62.8024 17.1922 -5.00994 TIMING: 47630000 CPU: 82917.4, 0.00935882/step Wall: 82917.4, 0.00935882/step, 6.16122 hours remaining, 3932.718750 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: 47630000 1941.8579 10394.0159 6875.7435 77.6950 -81532.3751 848.0710 0.0000 0.0000 24189.9476 -37205.0443 307.4090 -61394.9919 -37031.8694 309.6588 191.5528 191.6453 348466.0814 6.5806 7.3204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47630000 PRESSURE: 47630500 -286.835 232.422 -383.464 232.422 -244.447 23.6586 -383.464 23.6586 874.58 GPRESSURE: 47630500 -245.254 142.824 -340.383 237.25 -123.8 -73.1261 -267.008 -100.497 745.424 PRESSAVG: 47630500 16.3222 -20.9438 12.85 -20.9438 36.6647 -23.0142 12.85 -23.0142 -15.6675 GPRESSAVG: 47630500 15.2383 -20.6182 11.1843 -22.1477 37.1672 -21.0522 14.1403 -23.2172 -14.3141 TIMING: 47630500 CPU: 82922, 0.0093059/step Wall: 82922, 0.0093059/step, 6.12509 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47630500 1891.7070 10479.7756 6770.1543 86.3367 -81452.8608 641.1041 0.0000 0.0000 24298.5474 -37285.2358 308.7891 -61583.7832 -37115.9174 309.0396 114.4328 125.4566 350735.0939 12.4398 12.6972 PRESSURE: 47631000 422.014 254.034 98.33 254.034 64.7429 -173.937 98.33 -173.937 -162.705 GPRESSURE: 47631000 443.41 200.546 -48.8531 214.397 181.007 -192.536 131.608 -45.4223 -237.032 PRESSAVG: 47631000 -10.8575 43.5808 33.7724 43.5808 1.42053 -24.7043 33.7724 -24.7043 28.1663 GPRESSAVG: 47631000 -11.3228 43.9226 32.5108 42.6808 1.83841 -23.9409 31.0332 -26.0347 29.7785 TIMING: 47631000 CPU: 82926.7, 0.00925867/step Wall: 82926.7, 0.00925867/step, 6.09272 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47631000 1880.8711 10388.9687 6859.1757 100.1637 -81259.4773 491.9079 0.0000 0.0000 24584.1282 -36954.2620 312.4183 -61538.3902 -36771.4836 309.1772 108.0174 129.1283 350080.2500 6.2431 6.7647 LDB: ============= START OF LOAD BALANCING ============== 82931.9 LDB: ============== END OF LOAD BALANCING =============== 82931.9 LDB: =============== DONE WITH MIGRATION ================ 82931.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82932.3 LDB: Largest compute 454 load 0.044616 is 13.6% of average load 0.328311 LDB: Average compute 0.011199 is 3.4% of average load 0.328311 LDB: TIME 82932.3 LOAD: AVG 0.328311 MAX 0.354719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82932.3 LOAD: AVG 0.328311 MAX 0.354719 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82932.3 LOAD: AVG 0.328311 MAX 0.345998 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82932.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82932.3 PRESSURE: 47631500 -170.771 129.951 151.297 129.951 77.7873 108.285 151.297 108.285 258.606 GPRESSURE: 47631500 -75.9867 138.983 140.533 27.3565 46.5115 74.0515 87.8441 -17.9479 301.329 PRESSAVG: 47631500 72.7 5.85541 13.0214 5.85541 -56.313 -1.21506 13.0214 -1.21506 2.12495 GPRESSAVG: 47631500 72.0711 6.9038 12.6375 8.01791 -57.0754 -3.34053 13.6616 -1.18603 1.24251 TIMING: 47631500 CPU: 82931.3, 0.00932769/step Wall: 82931.3, 0.00932769/step, 6.13685 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47631500 1928.6894 10475.8359 6808.6969 83.2818 -81467.2670 721.0658 0.0000 0.0000 24398.6766 -37051.0206 310.0616 -61449.6973 -36872.0706 310.2609 55.2076 90.6181 351392.4854 6.1706 5.4127 PRESSURE: 47632000 -832.297 143.127 -288.396 143.127 -344.128 307.778 -288.396 307.778 -25.9196 GPRESSURE: 47632000 -832.298 19.4864 -235.695 85.2692 -344.745 183.898 -157.028 183.668 37.4601 PRESSAVG: 47632000 29.9383 12.076 8.60787 12.076 -32.0791 9.19091 8.60787 9.19091 3.78233 GPRESSAVG: 47632000 29.0039 11.7117 9.86869 9.35548 -32.9431 9.31602 6.84814 8.58374 3.80966 TIMING: 47632000 CPU: 82936, 0.00926088/step Wall: 82936, 0.00926088/step, 6.0916 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47632000 1888.0688 10451.5551 6852.9068 88.1240 -81478.6232 490.3788 0.0000 0.0000 24179.9390 -37527.6506 307.2818 -61707.5896 -37353.0874 309.4837 -400.7816 -379.8610 351174.0873 0.5472 -0.0432 PRESSURE: 47632500 450.946 -8.35296 465.355 -8.35296 -224.107 -58.531 465.355 -58.531 317.579 GPRESSURE: 47632500 407.792 40.1685 359.838 -22.078 -165.968 -134.317 380.975 -5.93243 372.145 PRESSAVG: 47632500 26.2398 -10.4079 35.3506 -10.4079 13.9908 7.00388 35.3506 7.00388 8.66556 GPRESSAVG: 47632500 24.1352 -11.9651 32.1268 -9.79356 13.7998 6.89671 35.7889 6.62784 9.90712 TIMING: 47632500 CPU: 82940.6, 0.00928954/step Wall: 82940.6, 0.00928954/step, 6.10917 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47632500 1923.1849 10515.0350 6801.3310 89.3550 -81507.5217 638.2206 0.0000 0.0000 24371.8914 -37168.5038 309.7212 -61540.3952 -36986.7086 308.6960 181.4728 204.6562 350027.0270 16.2987 15.9474 LDB: ============= START OF LOAD BALANCING ============== 82946.8 LDB: ============== END OF LOAD BALANCING =============== 82946.8 LDB: =============== DONE WITH MIGRATION ================ 82946.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82947.2 LDB: Largest compute 454 load 0.046802 is 14.2% of average load 0.329528 LDB: Average compute 0.011237 is 3.4% of average load 0.329528 LDB: TIME 82947.2 LOAD: AVG 0.329528 MAX 0.356247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82947.2 LOAD: AVG 0.329528 MAX 0.356247 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82947.2 LOAD: AVG 0.329528 MAX 0.347443 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82947.2 LDB: =============== DONE WITH MIGRATION ================ 82947.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47633000 -441.205 -50.8391 197.606 -50.8391 82.2765 31.7906 197.606 31.7906 -472.153 GPRESSURE: 47633000 -537.331 -11.0815 167.242 125.766 164.194 -5.53112 119.782 91.0879 -421.507 PRESSAVG: 47633000 -50.5203 30.1515 3.92755 30.1515 33.365 -111.644 3.92755 -111.644 14.1577 GPRESSAVG: 47633000 -50.1626 28.7565 4.45008 28.5673 32.8321 -112.542 3.92401 -110.785 15.1496 TIMING: 47633000 CPU: 82945.3, 0.0092879/step Wall: 82945.3, 0.0092879/step, 6.1068 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47633000 1935.8654 10442.8394 6869.6218 94.7949 -81431.4398 679.5047 0.0000 0.0000 24150.5925 -37258.2211 306.9089 -61408.8136 -37090.7620 309.3993 -277.0271 -264.8814 351076.2427 -0.9992 -0.7270 PRESSURE: 47633500 -340.97 -91.4795 270.116 -91.4795 -193.352 178.9 270.116 178.9 -404.021 GPRESSURE: 47633500 -176.744 -94.2569 494.596 74.1221 -302.847 139.594 82.566 15.2529 -436.473 PRESSAVG: 47633500 -69.2353 18.296 0.930704 18.296 69.9766 -32.1785 0.930704 -32.1785 7.96573 GPRESSAVG: 47633500 -68.5881 18.5253 -0.799409 19.6382 68.9779 -30.6275 0.97937 -32.7857 7.05082 TIMING: 47633500 CPU: 82949.9, 0.00928711/step Wall: 82949.9, 0.00928711/step, 6.10498 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47633500 1983.8274 10429.7355 6841.9982 88.2609 -81758.7427 604.4435 0.0000 0.0000 24484.2810 -37326.1962 311.1494 -61810.4772 -37148.7115 309.3897 -312.7812 -305.3544 350708.5377 2.9024 2.4802 PRESSURE: 47634000 -71.324 -113.739 -60.3798 -113.739 -44.5075 220.775 -60.3798 220.775 -637.36 GPRESSURE: 47634000 -169.477 -119.038 -51.9943 -28.6676 -60.6904 160.122 -115.528 172.39 -443.707 PRESSAVG: 47634000 -11.4668 -5.20737 -35.1945 -5.20737 52.1851 -21.2883 -35.1945 -21.2883 23.1761 GPRESSAVG: 47634000 -12.3022 -4.76197 -35.3262 -4.08698 50.5609 -22.1859 -33.9494 -22.6084 21.708 TIMING: 47634000 CPU: 82954.5, 0.00927069/step Wall: 82954.5, 0.00927069/step, 6.0929 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47634000 1909.2802 10631.2130 6915.6886 87.1013 -81536.3124 607.4525 0.0000 0.0000 24259.1444 -37126.4323 308.2884 -61385.5767 -36954.1642 309.8261 -251.0639 -224.6248 350267.1576 21.2981 19.9889 PRESSURE: 47634500 462.412 -148.821 290.8 -148.821 260.462 -42.0098 290.8 -42.0098 -171.981 GPRESSURE: 47634500 375.733 -289.648 235.425 -123.464 329.081 -74.5313 409.07 -89.4803 -95.8137 PRESSAVG: 47634500 -22.4466 -53.9262 -29.1479 -53.9262 13.8589 32.2126 -29.1479 32.2126 -3.36675 GPRESSAVG: 47634500 -24.4017 -54.2319 -30.1887 -55.6 14.7431 32.9542 -30.1842 32.795 -2.57919 TIMING: 47634500 CPU: 82959.2, 0.00926619/step Wall: 82959.2, 0.00926619/step, 6.08866 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47634500 1947.0696 10454.3936 6878.8244 83.6489 -81308.6159 599.0710 0.0000 0.0000 24463.9166 -36881.6919 310.8906 -61345.6085 -36699.9362 310.0915 183.6311 203.0000 351233.3530 -3.9848 -4.0793 LDB: ============= START OF LOAD BALANCING ============== 82961.6 LDB: ============== END OF LOAD BALANCING =============== 82961.6 LDB: =============== DONE WITH MIGRATION ================ 82961.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82962 LDB: Largest compute 3083 load 0.045660 is 13.9% of average load 0.328531 LDB: Average compute 0.011203 is 3.4% of average load 0.328531 LDB: TIME 82962 LOAD: AVG 0.328531 MAX 0.35452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82962 LOAD: AVG 0.328531 MAX 0.35452 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82962 LOAD: AVG 0.328531 MAX 0.346069 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82962 LDB: =============== DONE WITH MIGRATION ================ 82962 Info: useSync: 1 useProxySync: 0 PRESSURE: 47635000 225.694 -17.5183 78.4986 -17.5183 -60.5321 -43.5337 78.4986 -43.5337 344.332 GPRESSURE: 47635000 412.498 2.85727 -30.5543 -216.893 -37.6817 68.4626 162.784 102.766 230.098 PRESSAVG: 47635000 -38.6135 -27.3889 -45.4742 -27.3889 35.6633 -27.2311 -45.4742 -27.2311 -3.55824 GPRESSAVG: 47635000 -39.804 -27.3135 -44.3473 -26.7617 35.97 -27.7613 -46.1201 -26.0352 -4.70933 TIMING: 47635000 CPU: 82963.8, 0.00929619/step Wall: 82963.8, 0.00929619/step, 6.10708 hours remaining, 3932.718750 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: 47635000 1914.1859 10557.4855 6862.3894 99.4171 -81394.0825 643.0360 0.0000 0.0000 24556.1095 -36761.4590 312.0622 -61317.5685 -36585.6596 311.2079 169.8314 201.6381 350669.4174 -2.1695 -2.8478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47635000 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: 47635500 -276.251 294.138 -109.628 294.138 225.273 90.9273 -109.628 90.9273 -353.146 GPRESSURE: 47635500 -207.026 282.813 -235.357 166.477 227.5 30.7385 -258.011 -51.0386 -313.389 PRESSAVG: 47635500 -30.412 52.8437 27.8714 52.8437 55.1802 57.1593 27.8714 57.1593 -12.9179 GPRESSAVG: 47635500 -30.1001 53.0495 25.239 52.9796 54.5809 55.565 27.9773 56.9038 -11.9477 TIMING: 47635500 CPU: 82968.5, 0.00934892/step Wall: 82968.5, 0.00934892/step, 6.14043 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47635500 1880.2690 10410.9689 6875.8816 90.3928 -81313.8325 618.0978 0.0000 0.0000 24627.1364 -36811.0860 312.9649 -61438.2225 -36633.0079 311.0000 -134.7080 -97.6383 350690.0583 3.9501 4.1777 PRESSURE: 47636000 -140.165 -210.068 -148.7 -210.068 289.675 51.2548 -148.7 51.2548 308.041 GPRESSURE: 47636000 -12.1507 -263.684 -60.768 -277.915 291.529 -23.6611 -52.6151 29.3679 266.033 PRESSAVG: 47636000 -31.1842 -11.5823 -8.17428 -11.5823 48.7212 27.6809 -8.17428 27.6809 -6.11493 GPRESSAVG: 47636000 -30.35 -15.2232 -6.1656 -10.9663 48.6012 26.8382 -8.84872 26.9757 -6.34569 TIMING: 47636000 CPU: 82973.1, 0.00924253/step Wall: 82973.1, 0.00924253/step, 6.06926 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47636000 1866.9369 10331.8298 6927.3875 92.3475 -81672.2882 868.9485 0.0000 0.0000 24474.2035 -37110.6345 311.0214 -61584.8381 -36930.1399 309.7456 152.5171 181.8039 350700.5038 3.8074 3.9685 LDB: ============= START OF LOAD BALANCING ============== 82976.5 LDB: ============== END OF LOAD BALANCING =============== 82976.5 LDB: =============== DONE WITH MIGRATION ================ 82976.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82976.9 LDB: Largest compute 3084 load 0.048324 is 14.7% of average load 0.328568 LDB: Average compute 0.011219 is 3.4% of average load 0.328568 LDB: TIME 82976.9 LOAD: AVG 0.328568 MAX 0.356581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82976.9 LOAD: AVG 0.328568 MAX 0.356581 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82976.9 LOAD: AVG 0.328568 MAX 0.346181 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82976.9 LDB: =============== DONE WITH MIGRATION ================ 82976.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47636500 -274.605 148.825 -231.43 148.825 -429.192 -150.108 -231.43 -150.108 -269.058 GPRESSURE: 47636500 -263.495 39.5393 -214.336 212.78 -255.92 17.6806 -236.529 -247.225 -377.776 PRESSAVG: 47636500 -58.4757 -21.1408 -16.7941 -21.1408 101.094 2.01248 -16.7941 2.01248 -56.8727 GPRESSAVG: 47636500 -57.9357 -20.3827 -17.3855 -19.0181 101.053 2.5028 -15.6229 0.259542 -57.5142 TIMING: 47636500 CPU: 82977.8, 0.0093138/step Wall: 82977.8, 0.0093138/step, 6.11477 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47636500 1903.9659 10558.1156 6924.0773 95.0983 -81481.9370 515.3826 0.0000 0.0000 24478.3484 -37006.9488 311.0740 -61485.2972 -36827.7859 310.0130 -324.2850 -299.0638 350702.3655 -4.7516 -4.7991 PRESSURE: 47637000 -448.451 -57.8025 -158.972 -57.8025 18.8647 106.059 -158.972 106.059 292.243 GPRESSURE: 47637000 -383.337 11.9001 -69.9288 -62.6051 -24.5611 7.71233 43.8451 -115.101 352.851 PRESSAVG: 47637000 -38.2905 6.39882 40.6279 6.39882 58.2122 25.7103 40.6279 25.7103 26.6339 GPRESSAVG: 47637000 -38.0881 6.19499 41.8252 5.55864 57.7384 26.5482 39.2456 25.4995 25.8137 TIMING: 47637000 CPU: 82982.4, 0.0093089/step Wall: 82982.4, 0.0093089/step, 6.11026 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47637000 1892.4599 10515.4258 6845.6175 90.2387 -81383.2899 658.6580 0.0000 0.0000 24386.6524 -36994.2376 309.9088 -61380.8900 -36811.4957 310.3862 -45.7809 -18.3488 351879.0310 15.5185 15.1547 PRESSURE: 47637500 -18.2401 -56.8664 43.3491 -56.8664 235.519 372.959 43.3491 372.959 -123.413 GPRESSURE: 47637500 55.4416 -37.4503 28.5563 -86.2167 309.992 430.377 51.6229 396.818 -223.297 PRESSAVG: 47637500 -69.8647 33.0582 -16.3772 33.0582 56.3967 72.1855 -16.3772 72.1855 -15.3809 GPRESSAVG: 47637500 -69.5874 31.8718 -16.9767 32.239 54.8087 71.9213 -14.3752 72.579 -15.3927 TIMING: 47637500 CPU: 82987.1, 0.00926014/step Wall: 82987.1, 0.00926014/step, 6.07697 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47637500 1875.0121 10431.8485 6833.4275 92.0091 -81357.3084 685.5358 0.0000 0.0000 24480.6989 -36958.7765 311.1039 -61439.4754 -36771.3662 311.2979 31.2887 47.3786 350373.4046 -9.6163 -10.0571 LDB: ============= START OF LOAD BALANCING ============== 82991.4 LDB: ============== END OF LOAD BALANCING =============== 82991.4 LDB: =============== DONE WITH MIGRATION ================ 82991.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82991.7 LDB: Largest compute 3084 load 0.047933 is 14.7% of average load 0.326901 LDB: Average compute 0.011169 is 3.4% of average load 0.326901 LDB: TIME 82991.7 LOAD: AVG 0.326901 MAX 0.352685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 82991.7 LOAD: AVG 0.326901 MAX 0.352685 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 82991.7 LOAD: AVG 0.326901 MAX 0.344635 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 82991.7 LDB: =============== DONE WITH MIGRATION ================ 82991.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47638000 136.308 -310.736 -151.487 -310.736 587.241 11.791 -151.487 11.791 84.2602 GPRESSURE: 47638000 239.168 -360.178 -342.062 -217.787 419.914 37.2757 -61.0142 38.8973 250.939 PRESSAVG: 47638000 24.2974 53.2272 -18.4634 53.2272 48.2877 42.8052 -18.4634 42.8052 11.6762 GPRESSAVG: 47638000 24.0922 51.4852 -17.3554 55.972 47.052 42.844 -18.4023 43.0338 11.8465 TIMING: 47638000 CPU: 82991.7, 0.00926471/step Wall: 82991.7, 0.00926471/step, 6.07868 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47638000 1896.4562 10373.7041 6843.9133 93.4255 -81807.9793 987.2685 0.0000 0.0000 24604.8040 -37008.4077 312.6811 -61613.2117 -36828.9718 310.0940 269.2698 303.3406 350344.3524 28.0871 27.6636 PRESSURE: 47638500 160.431 -46.9401 -143.814 -46.9401 495.482 -242.725 -143.814 -242.725 70.0919 GPRESSURE: 47638500 64.2722 -145.213 -143.747 41.7741 534.421 -228.902 -252.499 -166.906 99.3554 PRESSAVG: 47638500 -54.1913 35.1349 29.3424 35.1349 41.4543 59.5036 29.3424 59.5036 -29.6032 GPRESSAVG: 47638500 -54.2329 34.6161 29.4985 36.0563 41.8636 59.3294 30.8407 59.507 -28.3162 TIMING: 47638500 CPU: 82996.3, 0.0092428/step Wall: 82996.3, 0.0092428/step, 6.06302 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47638500 1877.0106 10209.6160 6906.4020 89.8809 -81413.8033 729.5170 0.0000 0.0000 24374.6578 -37226.7190 309.7563 -61601.3767 -37042.9949 310.3092 242.0018 232.6830 350737.4389 -14.1134 -13.5619 PRESSURE: 47639000 16.9307 -211.33 100.629 -211.33 -55.7204 -235.696 100.629 -235.696 112.943 GPRESSURE: 47639000 102.322 -277.939 36.0206 -88.8042 -7.64545 -69.5963 163.508 -236.871 112.518 PRESSAVG: 47639000 -7.6027 -14.125 -17.74 -14.125 -1.52094 33.1732 -17.74 33.1732 -5.98823 GPRESSAVG: 47639000 -6.41579 -12.0263 -18.7582 -15.0495 -0.453753 33.8017 -18.0122 31.0548 -7.30673 TIMING: 47639000 CPU: 83000.9, 0.00923782/step Wall: 83000.9, 0.00923782/step, 6.05847 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47639000 1895.3021 10134.9699 6872.2296 95.2615 -81301.7061 775.7565 0.0000 0.0000 24577.0007 -36951.1858 312.3277 -61528.1865 -36775.6163 309.4909 24.7177 69.0648 353411.7606 -5.0373 -4.7254 LDB: ============= START OF LOAD BALANCING ============== 83006.2 LDB: ============== END OF LOAD BALANCING =============== 83006.2 LDB: =============== DONE WITH MIGRATION ================ 83006.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83006.5 LDB: Largest compute 454 load 0.043232 is 13.1% of average load 0.328886 LDB: Average compute 0.011162 is 3.4% of average load 0.328886 LDB: TIME 83006.5 LOAD: AVG 0.328886 MAX 0.357949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83006.6 LOAD: AVG 0.328886 MAX 0.357949 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83006.6 LOAD: AVG 0.328886 MAX 0.346729 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83006.6 LDB: =============== DONE WITH MIGRATION ================ 83006.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47639500 -180.365 57.5111 -385.6 57.5111 -288.262 -101.187 -385.6 -101.187 -173.835 GPRESSURE: 47639500 -80.1526 110.296 -384.319 -132.025 -375.802 -151.659 -171.603 -125.937 -210.397 PRESSAVG: 47639500 58.7896 -5.2432 -34.5959 -5.2432 -30.7175 24.7597 -34.5959 24.7597 8.50679 GPRESSAVG: 47639500 58.1001 -4.8786 -33.5574 -6.70043 -30.7444 21.7703 -36.6247 27.5021 8.07923 TIMING: 47639500 CPU: 83005.6, 0.00930106/step Wall: 83005.6, 0.00930106/step, 6.09866 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47639500 1958.8489 10492.1233 6837.8785 83.6818 -81456.9084 770.8124 0.0000 0.0000 24336.7043 -36976.8592 309.2740 -61313.5635 -36802.1985 310.9492 -214.1541 -222.1171 353355.3726 12.1930 11.8117 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 -275.462 261.548 -29.52 261.548 118.363 -24.0802 -29.52 -24.0802 510.149 GPRESSURE: 47640000 -100.619 210.157 111.459 279.879 91.9418 75.704 44.5679 53.4555 402.647 PRESSAVG: 47640000 36.2654 20.8077 -28.1415 20.8077 -34.5869 -41.2285 -28.1415 -41.2285 -3.84595 GPRESSAVG: 47640000 36.1793 21.4725 -26.2264 20.1234 -34.8014 -41.3309 -27.2721 -40.7685 -3.49547 TIMING: 47640000 CPU: 83010.2, 0.00925697/step Wall: 83010.2, 0.00925697/step, 6.06846 hours remaining, 3932.718750 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: 47640000 1877.4823 10475.8403 6953.6032 90.5382 -81390.0675 646.6065 0.0000 0.0000 24445.0306 -36900.9664 310.6506 -61345.9970 -36726.9192 310.1719 117.6835 131.3233 352473.2285 -0.7225 -0.7059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47640000 PRESSURE: 47640500 282.874 141.089 370.614 141.089 389.45 -438.014 370.614 -438.014 135.66 GPRESSURE: 47640500 245.09 88.8077 332.537 51.882 419.899 -338.608 54.2604 -477.591 191.939 PRESSAVG: 47640500 0.797844 55.5665 -43.6943 55.5665 -33.621 10.0514 -43.6943 10.0514 -45.5471 GPRESSAVG: 47640500 0.11891 56.4286 -45.1616 53.8061 -33.1101 10.9218 -46.0918 11.4989 -45.0586 TIMING: 47640500 CPU: 83014.9, 0.00931518/step Wall: 83014.9, 0.00931518/step, 6.10532 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47640500 1943.8076 10489.8201 6881.6883 87.2333 -81622.8151 865.7291 0.0000 0.0000 24438.4644 -36916.0722 310.5672 -61354.5366 -36744.7604 311.3053 269.3279 285.6427 351821.2214 -26.1234 -26.0166 LDB: ============= START OF LOAD BALANCING ============== 83021.1 LDB: ============== END OF LOAD BALANCING =============== 83021.1 LDB: =============== DONE WITH MIGRATION ================ 83021.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83021.4 LDB: Largest compute 3084 load 0.046974 is 14.3% of average load 0.329380 LDB: Average compute 0.011211 is 3.4% of average load 0.329380 LDB: TIME 83021.4 LOAD: AVG 0.32938 MAX 0.350324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83021.4 LOAD: AVG 0.32938 MAX 0.350324 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83021.4 LOAD: AVG 0.32938 MAX 0.34692 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83021.4 LDB: =============== DONE WITH MIGRATION ================ 83021.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47641000 207.599 187.075 -17.4553 187.075 27.5312 172.626 -17.4553 172.626 -426.734 GPRESSURE: 47641000 302.417 143.531 153.93 32.4095 44.3349 99.4099 -61.3396 254.711 -489.318 PRESSAVG: 47641000 -44.2227 -16.6066 52.0948 -16.6066 0.260207 -42.716 52.0948 -42.716 -17.9838 GPRESSAVG: 47641000 -42.7256 -15.8709 51.847 -14.9422 1.20679 -42.353 53.1757 -44.2584 -18.4188 TIMING: 47641000 CPU: 83019.5, 0.00934451/step Wall: 83019.5, 0.00934451/step, 6.12325 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47641000 1930.9917 10373.4171 6857.5840 88.6550 -81387.7510 562.6776 0.0000 0.0000 24499.7432 -37074.6825 311.3459 -61574.4257 -36885.2721 311.1470 -63.8680 -47.5221 350917.4691 -20.6488 -19.9792 PRESSURE: 47641500 127.132 -83.9356 -150.368 -83.9356 -101.997 114.588 -150.368 114.588 37.875 GPRESSURE: 47641500 143.593 -81.0911 -6.02416 -258.529 -223.415 262.458 -343.042 376.424 71.1665 PRESSAVG: 47641500 -65.4466 23.9243 13.9964 23.9243 33.2275 -50.8291 13.9964 -50.8291 2.09747 GPRESSAVG: 47641500 -66.6097 24.4407 13.2079 23.0131 31.779 -51.9639 15.4213 -50.3437 4.1352 TIMING: 47641500 CPU: 83024.2, 0.00927756/step Wall: 83024.2, 0.00927756/step, 6.07809 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47641500 1914.2363 10492.2423 6859.7128 87.8741 -81568.6173 667.7297 0.0000 0.0000 24312.2445 -37234.5776 308.9632 -61546.8221 -37059.9713 310.3466 21.0034 -2.8852 350020.8116 -10.0405 -10.2318 PRESSURE: 47642000 468.828 49.7195 269.402 49.7195 -22.5184 -8.95473 269.402 -8.95473 95.524 GPRESSURE: 47642000 520.606 -35.4907 358.074 7.44926 78.8804 115.137 127.32 -9.41877 12.9438 PRESSAVG: 47642000 -85.4424 5.91455 4.07392 5.91455 113.699 -19.2839 4.07392 -19.2839 6.10781 GPRESSAVG: 47642000 -84.5363 4.68703 5.21213 7.92445 113.918 -20.4102 2.96869 -17.0117 4.91164 TIMING: 47642000 CPU: 83028.8, 0.00926125/step Wall: 83028.8, 0.00926125/step, 6.06612 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47642000 1954.5290 10459.0489 6906.9139 80.9574 -81854.6629 906.0195 0.0000 0.0000 24245.6558 -37301.5383 308.1169 -61547.1942 -37119.4928 309.3525 180.6111 204.1434 349876.9367 11.4549 11.4310 PRESSURE: 47642500 341.602 513.756 100.599 513.756 197.208 407.071 100.599 407.071 180.718 GPRESSURE: 47642500 416.682 356.516 138.426 362.54 235.148 499.402 41.8162 329.218 180.323 PRESSAVG: 47642500 -29.6318 -29.9796 -7.53789 -29.9796 77.3771 -28.5452 -7.53789 -28.5452 -14.5079 GPRESSAVG: 47642500 -29.852 -29.6169 -8.97422 -29.3629 75.8141 -27.3378 -7.54696 -28.0355 -16.0197 TIMING: 47642500 CPU: 83033.5, 0.00930963/step Wall: 83033.5, 0.00930963/step, 6.09651 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47642500 1893.4189 10482.6765 6940.3566 84.2781 -81748.4946 724.5520 0.0000 0.0000 24416.8996 -37206.3129 310.2931 -61623.2125 -37028.3121 309.5980 239.8425 277.3845 349660.6687 11.0791 9.9808 LDB: ============= START OF LOAD BALANCING ============== 83035.9 LDB: ============== END OF LOAD BALANCING =============== 83035.9 LDB: =============== DONE WITH MIGRATION ================ 83035.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83036.3 LDB: Largest compute 1040 load 0.045271 is 13.7% of average load 0.329922 LDB: Average compute 0.011229 is 3.4% of average load 0.329922 LDB: TIME 83036.3 LOAD: AVG 0.329922 MAX 0.352672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83036.3 LOAD: AVG 0.329922 MAX 0.352672 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83036.3 LOAD: AVG 0.329922 MAX 0.347589 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83036.3 LDB: =============== DONE WITH MIGRATION ================ 83036.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47643000 -157.087 12.8547 91.9086 12.8547 12.0378 -243.704 91.9086 -243.704 519.904 GPRESSURE: 47643000 -16.3317 45.9987 203.796 106.642 -83.8444 -163.494 108.533 -496.204 489.641 PRESSAVG: 47643000 13.115 -15.3943 27.1113 -15.3943 -10.5627 -10.2029 27.1113 -10.2029 0.350827 GPRESSAVG: 47643000 13.3162 -14.2346 27.1841 -14.411 -10.5182 -10.793 26.2352 -11.156 1.80545 TIMING: 47643000 CPU: 83038.1, 0.00932842/step Wall: 83038.1, 0.00932842/step, 6.10752 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47643000 1886.0223 10451.5528 6931.7847 89.1375 -81499.7200 629.5912 0.0000 0.0000 24425.9968 -37085.6348 310.4087 -61511.6315 -36898.4966 310.1521 124.9514 129.8217 351299.3580 0.9677 1.5345 PRESSURE: 47643500 585.353 30.178 110.943 30.178 -236.238 -134.389 110.943 -134.389 -215.858 GPRESSURE: 47643500 420.01 -20.7068 106.622 -23.9028 -90.6149 -268.657 64.1019 22.931 -91.6695 PRESSAVG: 47643500 11.2467 -35.9101 -1.15807 -35.9101 37.6333 -75.0517 -1.15807 -75.0517 0.737755 GPRESSAVG: 47643500 11.9426 -35.189 -1.1718 -37.2107 39.133 -74.3569 -1.82652 -74.2336 0.924865 TIMING: 47643500 CPU: 83042.8, 0.00929999/step Wall: 83042.8, 0.00929999/step, 6.08762 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47643500 1919.6738 10451.3029 6930.6608 105.8363 -81559.7904 750.5540 0.0000 0.0000 24362.0194 -37039.7431 309.5957 -61401.7625 -36858.2022 310.6235 44.4190 79.2419 350117.3824 16.5393 17.3335 PRESSURE: 47644000 39.2313 173.016 -47.3768 173.016 -304.179 -234.239 -47.3768 -234.239 -15.534 GPRESSURE: 47644000 -80.3766 92.9598 47.1189 -51.7561 -192.89 -106.146 -64.7942 -240.494 30.789 PRESSAVG: 47644000 -11.7738 2.28782 12.3948 2.28782 4.89633 -48.4696 12.3948 -48.4696 25.8234 GPRESSAVG: 47644000 -11.0898 1.40292 12.6964 3.65859 5.15528 -47.1286 11.6463 -47.3151 27.4094 TIMING: 47644000 CPU: 83047.5, 0.00935411/step Wall: 83047.5, 0.00935411/step, 6.12175 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47644000 1889.7673 10460.3377 6864.3052 87.7878 -81487.4043 655.7832 0.0000 0.0000 24340.2721 -37189.1511 309.3193 -61529.4232 -37008.3088 309.7585 -93.4940 -80.8257 350923.7520 6.3153 7.1583 LDB: ============= START OF LOAD BALANCING ============== 83050.8 LDB: ============== END OF LOAD BALANCING =============== 83050.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83050.8 LDB: ============= START OF LOAD BALANCING ============== 83051.2 LDB: Largest compute 1040 load 0.045903 is 13.9% of average load 0.330388 LDB: Average compute 0.011234 is 3.4% of average load 0.330388 LDB: TIME 83051.2 LOAD: AVG 0.330388 MAX 0.358875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83051.2 LOAD: AVG 0.330388 MAX 0.358875 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83051.2 LOAD: AVG 0.330388 MAX 0.348309 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83051.2 LDB: =============== DONE WITH MIGRATION ================ 83051.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47644500 31.6849 38.4465 74.8234 38.4465 175.885 222.794 74.8234 222.794 224.506 GPRESSURE: 47644500 151.128 -75.609 2.19054 -107.974 155.492 318.406 163.876 126.044 266.399 PRESSAVG: 47644500 -51.8691 1.7134 -33.553 1.7134 26.2592 -7.62843 -33.553 -7.62843 -2.60591 GPRESSAVG: 47644500 -50.5363 0.567387 -34.6542 1.46116 25.4202 -8.46637 -31.4887 -8.29669 -3.09174 TIMING: 47644500 CPU: 83052.1, 0.00931594/step Wall: 83052.1, 0.00931594/step, 6.09547 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47644500 1868.2404 10358.8863 6895.6620 88.2572 -81438.3512 527.8320 0.0000 0.0000 24377.1125 -37322.3609 309.7875 -61699.4733 -37141.1225 309.5735 144.0252 191.0065 349323.9854 -9.4053 -9.4026 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 168.721 343.644 230.676 343.644 555.019 317.283 230.676 317.283 310.3 GPRESSURE: 47645000 198.183 103.417 105.676 443.305 471.87 184.828 134.571 95.5488 360.167 PRESSAVG: 47645000 -51.1707 -1.1032 15.8502 -1.1032 12.1478 -42.8715 15.8502 -42.8715 0.508216 GPRESSAVG: 47645000 -49.7279 -0.395005 17.345 0.22223 13.1329 -43.462 14.6888 -40.5937 1.67716 TIMING: 47645000 CPU: 83056.7, 0.0092459/step Wall: 83056.7, 0.0092459/step, 6.04836 hours remaining, 3932.718750 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: 47645000 1910.0906 10508.9051 6851.7324 95.0866 -81661.0976 706.7343 0.0000 0.0000 24431.1154 -37157.4332 310.4738 -61588.5486 -36979.2467 310.0611 344.6796 343.4068 349106.7592 -12.8382 -11.6393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47645000 PRESSURE: 47645500 15.7682 -155.483 -176.421 -155.483 683.312 149.733 -176.421 149.733 -451.37 GPRESSURE: 47645500 11.1611 -154.69 -99.332 -218.743 573.8 381.9 -222.895 135.521 -308.231 PRESSAVG: 47645500 5.7807 2.32377 -7.2571 2.32377 26.9114 -15.0212 -7.2571 -15.0212 -38.7935 GPRESSAVG: 47645500 7.62866 3.16393 -6.57371 2.33048 29.8408 -14.8564 -8.30241 -14.6693 -41.8888 TIMING: 47645500 CPU: 83061.4, 0.00924654/step Wall: 83061.4, 0.00924654/step, 6.04749 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47645500 1901.8659 10483.6224 6803.4788 86.4163 -81472.7664 724.8474 0.0000 0.0000 24478.7419 -36993.7936 311.0790 -61472.5355 -36821.7153 311.0069 82.5699 92.2433 350589.0834 -2.0338 -1.4731 LDB: ============= START OF LOAD BALANCING ============== 83065.7 LDB: ============== END OF LOAD BALANCING =============== 83065.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83065.7 LDB: ============= START OF LOAD BALANCING ============== 83066 LDB: Largest compute 3083 load 0.045479 is 13.8% of average load 0.329743 LDB: Average compute 0.011209 is 3.4% of average load 0.329743 LDB: TIME 83066 LOAD: AVG 0.329743 MAX 0.354988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83066 LOAD: AVG 0.329743 MAX 0.354988 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83066 LOAD: AVG 0.329743 MAX 0.347409 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83066.1 LDB: =============== DONE WITH MIGRATION ================ 83066.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47646000 120.109 -2.92426 -68.928 -2.92426 225.94 330.208 -68.928 330.208 229.862 GPRESSURE: 47646000 204.989 -185.462 -160.015 -28.2876 280.857 178.937 -105.607 554.178 191.927 PRESSAVG: 47646000 -117.725 55.9262 -1.71836 55.9262 100.48 -52.2891 -1.71836 -52.2891 -6.07509 GPRESSAVG: 47646000 -117.332 55.8536 -2.59491 59.083 99.9136 -54.1602 -1.87019 -52.2078 -4.18023 TIMING: 47646000 CPU: 83066, 0.0093146/step Wall: 83066, 0.0093146/step, 6.09071 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47646000 1901.5910 10416.0850 6859.3427 81.2056 -81673.8695 717.6315 0.0000 0.0000 24405.9369 -37292.0766 310.1538 -61698.0135 -37099.9060 310.6507 191.9704 225.9246 350099.6103 -7.7734 -7.1994 PRESSURE: 47646500 1040.69 31.5289 -474.535 31.5289 411.598 -184.916 -474.535 -184.916 -46.7334 GPRESSURE: 47646500 1062.21 11.6014 -530.072 89.3568 300.708 -193.708 -366.89 -335.493 110.872 PRESSAVG: 47646500 -53.0368 17.7429 -36.5394 17.7429 40.9173 61.2267 -36.5394 61.2267 -7.01866 GPRESSAVG: 47646500 -53.7596 17.1562 -35.9404 17.7898 40.2073 61.0258 -37.9631 63.0397 -5.50934 TIMING: 47646500 CPU: 83070.6, 0.00927334/step Wall: 83070.6, 0.00927334/step, 6.06244 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47646500 1898.2226 10567.3048 6934.7909 94.4217 -81701.7501 882.7238 0.0000 0.0000 24668.3141 -36655.9722 313.4881 -61324.2863 -36484.3291 311.1323 468.5184 491.2627 348959.6538 -6.3794 -6.3539 PRESSURE: 47647000 34.5374 -348.028 -50.6345 -348.028 -344.805 -392.21 -50.6345 -392.21 -21.4522 GPRESSURE: 47647000 29.0958 -208.333 -59.7333 -296.763 -204.732 -377.01 -59.5524 -351.549 -31.6741 PRESSAVG: 47647000 -33.4494 -29.9454 -33.6348 -29.9454 47.8457 20.2625 -33.6348 20.2625 -22.8168 GPRESSAVG: 47647000 -31.1067 -28.2095 -33.578 -30.7729 47.8874 19.035 -31.3723 19.7491 -25.1519 TIMING: 47647000 CPU: 83075.3, 0.0093252/step Wall: 83075.3, 0.0093252/step, 6.09505 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47647000 1894.5505 10501.7996 6931.5934 95.3028 -81542.8525 700.4753 0.0000 0.0000 24581.4053 -36837.7257 312.3837 -61419.1310 -36661.6042 311.8228 -110.5734 -69.1034 349951.0919 -2.8068 -2.7904 LDB: ============= START OF LOAD BALANCING ============== 83080.6 LDB: ============== END OF LOAD BALANCING =============== 83080.6 LDB: =============== DONE WITH MIGRATION ================ 83080.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83080.9 LDB: Largest compute 3083 load 0.045342 is 13.8% of average load 0.329713 LDB: Average compute 0.011258 is 3.4% of average load 0.329713 LDB: TIME 83080.9 LOAD: AVG 0.329713 MAX 0.356627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83080.9 LOAD: AVG 0.329713 MAX 0.356627 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83080.9 LOAD: AVG 0.329713 MAX 0.347584 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83080.9 LDB: =============== DONE WITH MIGRATION ================ 83081 Info: useSync: 1 useProxySync: 0 PRESSURE: 47647500 382.933 -342.98 -465.505 -342.98 417.827 145.028 -465.505 145.028 516.491 GPRESSURE: 47647500 377.165 -397.73 -450.835 -359.179 378.479 126.969 -426.363 -59.0929 565.123 PRESSAVG: 47647500 -26.5088 -28.1797 -48.0458 -28.1797 31.0643 -37.6242 -48.0458 -37.6242 9.29601 GPRESSAVG: 47647500 -27.9508 -27.9349 -46.8961 -27.3877 31.4149 -38.1375 -49.0769 -37.472 11.8711 TIMING: 47647500 CPU: 83080, 0.00933889/step Wall: 83080, 0.00933889/step, 6.10271 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47647500 1910.1904 10556.3729 6950.3829 91.7632 -81701.7280 868.1030 0.0000 0.0000 24490.3962 -36834.5195 311.2271 -61324.9156 -36657.5764 311.5248 439.0837 440.2553 348731.8926 4.6172 5.1117 PRESSURE: 47648000 125.551 674.363 252.244 674.363 245.907 -187.904 252.244 -187.904 -67.3341 GPRESSURE: 47648000 185.325 660.06 304.611 603.383 328.096 -184.76 461.278 -242.073 -180.515 PRESSAVG: 47648000 -48.2444 -17.7897 -46.2753 -17.7897 45.1561 -2.23901 -46.2753 -2.23901 -17.8389 GPRESSAVG: 47648000 -47.2606 -18.6147 -45.6134 -20.2056 45.2812 -2.98109 -47.3829 -3.06685 -18.2554 TIMING: 47648000 CPU: 83084.6, 0.00926708/step Wall: 83084.6, 0.00926708/step, 6.05449 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47648000 1969.4933 10524.2326 6932.8185 91.7038 -81760.7855 764.2202 0.0000 0.0000 24417.1913 -37061.1257 310.2968 -61478.3170 -36880.1011 311.0804 101.3747 110.9685 349785.0396 -6.9757 -6.7449 PRESSURE: 47648500 -715.32 -39.6125 -149.759 -39.6125 -121.035 -92.2315 -149.759 -92.2315 -601.673 GPRESSURE: 47648500 -857.635 25.0573 -140.972 -48.6872 -43.5147 -81.7816 -173.215 -67.4589 -485.438 PRESSAVG: 47648500 -24.7712 -63.2176 -24.4933 -63.2176 -11.49 37.5974 -24.4933 37.5974 -21.1295 GPRESSAVG: 47648500 -25.3972 -62.0838 -25.0192 -64.1954 -12.6338 38.6333 -26.355 38.9299 -20.778 TIMING: 47648500 CPU: 83089.3, 0.00927437/step Wall: 83089.3, 0.00927437/step, 6.05797 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47648500 1856.4912 10368.0545 6890.0133 86.6132 -81264.8984 496.3809 0.0000 0.0000 24433.3160 -37134.0293 310.5018 -61567.3453 -36952.6968 310.0051 -479.3427 -462.1960 351864.7450 -19.1303 -19.6030 LDB: ============= START OF LOAD BALANCING ============== 83095.4 LDB: ============== END OF LOAD BALANCING =============== 83095.4 LDB: =============== DONE WITH MIGRATION ================ 83095.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83095.8 LDB: Largest compute 3084 load 0.045519 is 13.8% of average load 0.330532 LDB: Average compute 0.011247 is 3.4% of average load 0.330532 LDB: TIME 83095.8 LOAD: AVG 0.330532 MAX 0.357282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83095.8 LOAD: AVG 0.330532 MAX 0.357282 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83095.8 LOAD: AVG 0.330532 MAX 0.347877 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83095.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83095.8 PRESSURE: 47649000 -440.81 180.425 -391.178 180.425 96.5821 167.813 -391.178 167.813 -194.41 GPRESSURE: 47649000 -365.236 254.687 -307.691 105.33 53.3703 144.065 -367.567 195.124 -136.333 PRESSAVG: 47649000 -49.0539 25.3878 -25.5807 25.3878 48.0663 -13.4744 -25.5807 -13.4744 -11.0367 GPRESSAVG: 47649000 -49.3332 27.9221 -26.0008 24.7526 49.2257 -12.3957 -23.3534 -14.5997 -10.2498 TIMING: 47649000 CPU: 83093.9, 0.00933107/step Wall: 83093.9, 0.00933107/step, 6.09371 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47649000 1913.7793 10587.2953 6897.3393 92.4890 -81436.0418 596.0248 0.0000 0.0000 24326.7978 -37022.3162 309.1481 -61349.1140 -36848.9272 310.1872 -179.5461 -149.3997 351035.2407 -4.0081 -3.4524 PRESSURE: 47649500 -466.296 -48.7712 96.526 -48.7712 -189.181 49.7157 96.526 49.7157 -399.967 GPRESSURE: 47649500 -574.988 138.918 -85.4697 -62.8794 -95.9242 14.1998 131.547 -88.0038 -325.179 PRESSAVG: 47649500 8.12564 48.1588 -88.7991 48.1588 68.7449 -9.05415 -88.7991 -9.05415 2.84056 GPRESSAVG: 47649500 7.39139 46.7008 -88.1277 51.6799 68.5924 -9.45717 -88.8961 -7.06793 3.04703 TIMING: 47649500 CPU: 83098.6, 0.00927933/step Wall: 83098.6, 0.00927933/step, 6.05863 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47649500 1940.0263 10486.6076 6904.6257 91.4167 -81641.4750 396.6588 0.0000 0.0000 24644.8970 -37177.2428 313.1906 -61822.1398 -36999.2132 309.9785 -351.8145 -332.0304 348659.3213 26.5704 26.3436 PRESSURE: 47650000 83.1285 -108.728 141.74 -108.728 -540.101 16.6936 141.74 16.6936 -522.572 GPRESSURE: 47650000 139.851 -79.4304 67.4802 -82.943 -586.25 144.268 17.6222 -169.261 -487.815 PRESSAVG: 47650000 14.2142 3.79586 -31.4475 3.79586 63.1098 -7.86114 -31.4475 -7.86114 -5.56892 GPRESSAVG: 47650000 14.3915 4.28379 -28.6287 3.79573 62.9877 -8.58738 -32.8516 -8.7751 -5.29663 TIMING: 47650000 CPU: 83103.2, 0.00934722/step Wall: 83103.2, 0.00934722/step, 6.10166 hours remaining, 3932.718750 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: 47650000 1922.9110 10476.5174 6884.8157 94.3744 -81414.6892 470.7408 0.0000 0.0000 24231.8713 -37333.4586 307.9418 -61565.3299 -37162.8739 309.0279 -326.5148 -311.4046 350315.0379 23.9184 24.0275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47650000 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: 47650500 73.3553 -0.975991 -24.1975 -0.975991 -70.7783 -165.909 -24.1975 -165.909 -124.288 GPRESSURE: 47650500 87.2062 -143.008 -4.14331 -97.3747 91.2333 -21.2264 184.21 -87.4028 -254.739 PRESSAVG: 47650500 41.4779 -10.892 -53.0238 -10.892 -54.4973 -13.4307 -53.0238 -13.4307 7.35982 GPRESSAVG: 47650500 41.8265 -10.4404 -52.9991 -10.9298 -55.3512 -12.2002 -50.7859 -15.1786 7.63374 TIMING: 47650500 CPU: 83107.9, 0.00928646/step Wall: 83107.9, 0.00928646/step, 6.06071 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47650500 1931.6456 10419.0437 6883.3406 83.2111 -81652.7689 677.4504 0.0000 0.0000 24427.8180 -37230.2595 310.4319 -61658.0774 -37043.8905 308.9395 -40.5702 -25.4331 349453.5228 -1.8866 -1.9637 LDB: ============= START OF LOAD BALANCING ============== 83110.3 LDB: ============== END OF LOAD BALANCING =============== 83110.3 LDB: =============== DONE WITH MIGRATION ================ 83110.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83110.7 LDB: Largest compute 3084 load 0.045418 is 13.7% of average load 0.330568 LDB: Average compute 0.011237 is 3.4% of average load 0.330568 LDB: TIME 83110.7 LOAD: AVG 0.330568 MAX 0.358185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83110.7 LOAD: AVG 0.330568 MAX 0.358185 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83110.7 LOAD: AVG 0.330568 MAX 0.348418 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83110.7 LDB: =============== DONE WITH MIGRATION ================ 83110.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47651000 -891.556 -152.179 -82.2228 -152.179 -389.874 100.475 -82.2228 100.475 -208.331 GPRESSURE: 47651000 -949.897 -219.005 -101.312 -95.9485 -402.677 226.631 -148.466 138.669 -60.5031 PRESSAVG: 47651000 -5.46916 5.06838 -0.825389 5.06838 10.8808 23.8225 -0.825389 23.8225 15.3486 GPRESSAVG: 47651000 -5.32533 3.1787 -1.18586 6.54892 10.9754 24.7064 -2.95501 23.1614 17.0893 TIMING: 47651000 CPU: 83112.5, 0.0092971/step Wall: 83112.5, 0.0092971/step, 6.06636 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47651000 1912.8219 10370.5009 6911.5567 90.5662 -81282.8710 442.2628 0.0000 0.0000 24393.0757 -37162.0868 309.9904 -61555.1625 -36982.5118 309.9300 -496.5869 -471.0259 351095.5780 6.9201 7.5798 PRESSURE: 47651500 -280.262 9.69305 275.457 9.69305 -7.93935 83.0849 275.457 83.0849 -49.6662 GPRESSURE: 47651500 -216.897 67.8187 195.088 -63.1461 -15.4735 -3.87278 206.993 23.7878 -96.3618 PRESSAVG: 47651500 -37.974 -39.7048 19.4321 -39.7048 7.76629 32.8692 19.4321 32.8692 5.14833 GPRESSAVG: 47651500 -38.0893 -40.4902 19.5583 -42.2034 8.62839 32.5813 20.4804 32.1884 4.75732 TIMING: 47651500 CPU: 83117.2, 0.00932029/step Wall: 83117.2, 0.00932029/step, 6.08019 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47651500 1919.2561 10470.9151 6901.2150 96.8397 -81450.3075 638.3456 0.0000 0.0000 24446.3612 -36977.3749 310.6675 -61423.7361 -36802.7934 310.1978 -112.6224 -109.5774 350227.0952 -8.3531 -8.2345 PRESSURE: 47652000 -204.509 -269.675 14.3341 -269.675 -339.783 -13.1985 14.3341 -13.1985 -62.4709 GPRESSURE: 47652000 -135.721 -146.248 -117.05 -201.964 -486.374 -44.7223 175.698 138.724 48.0156 PRESSAVG: 47652000 -61.4261 -10.9569 -7.65149 -10.9569 66.5999 -28.0097 -7.65149 -28.0097 -9.42889 GPRESSAVG: 47652000 -61.2519 -13.6736 -8.11307 -8.75344 66.3734 -29.4255 -7.69751 -26.1379 -9.9294 TIMING: 47652000 CPU: 83121.8, 0.00926357/step Wall: 83121.8, 0.00926357/step, 6.04191 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47652000 1906.8839 10432.7681 6937.2966 88.9950 -81185.7409 598.3844 0.0000 0.0000 24313.1883 -36908.2247 308.9752 -61221.4130 -36733.5207 310.6560 -202.2542 -191.3601 351673.5972 -1.4184 -1.6027 LDB: ============= START OF LOAD BALANCING ============== 83125.2 LDB: ============== END OF LOAD BALANCING =============== 83125.2 LDB: =============== DONE WITH MIGRATION ================ 83125.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83125.6 LDB: Largest compute 3083 load 0.046236 is 14.1% of average load 0.328792 LDB: Average compute 0.011203 is 3.4% of average load 0.328792 LDB: TIME 83125.6 LOAD: AVG 0.328792 MAX 0.353789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83125.6 LOAD: AVG 0.328792 MAX 0.353789 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83125.6 LOAD: AVG 0.328792 MAX 0.346271 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83125.6 LDB: =============== DONE WITH MIGRATION ================ 83125.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47652500 -286.566 359.146 -145.898 359.146 -578.092 340.722 -145.898 340.722 -209.596 GPRESSURE: 47652500 -300.07 253.498 -0.60369 328.035 -441.949 190.124 -432.517 443.289 -252.237 PRESSAVG: 47652500 -68.835 54.0523 -1.88437 54.0523 30.1444 -1.71932 -1.88437 -1.71932 -16.64 GPRESSAVG: 47652500 -69.1036 52.7698 -3.58043 54.0967 29.8269 -2.44024 -2.04832 -4.33204 -17.125 TIMING: 47652500 CPU: 83126.4, 0.00924866/step Wall: 83126.4, 0.00924866/step, 6.0309 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47652500 1980.3059 10515.1502 6844.2424 88.8349 -81152.3366 530.3416 0.0000 0.0000 24462.4614 -36731.0003 310.8721 -61193.4616 -36556.0889 310.9560 -358.0847 -331.4186 352736.4151 -18.4435 -18.8006 PRESSURE: 47653000 98.4411 -180.332 47.4486 -180.332 -149.548 -47.0875 47.4486 -47.0875 493.777 GPRESSURE: 47653000 30.833 -245.233 -54.3484 -226.685 -195.412 -63.4844 -137.01 -170.222 609.08 PRESSAVG: 47653000 -98.6158 17.7842 37.5587 17.7842 72.6076 13.476 37.5587 13.476 13.3158 GPRESSAVG: 47653000 -99.5434 19.0046 37.5026 16.6281 72.3551 13.9785 37.1386 13.695 16.5964 TIMING: 47653000 CPU: 83131.1, 0.00927475/step Wall: 83131.1, 0.00927475/step, 6.04662 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47653000 1854.7135 10373.6277 6845.7037 88.6106 -81153.3094 501.0637 0.0000 0.0000 24585.5046 -36904.0856 312.4358 -61489.5902 -36719.5583 311.3224 147.5568 148.1667 351347.1897 -4.2308 -3.5306 PRESSURE: 47653500 98.9822 78.2941 -406.549 78.2941 553.426 83.8987 -406.549 83.8987 492.413 GPRESSURE: 47653500 140.23 113.937 -384.536 58.7706 669.381 50.5989 -354.227 166.477 431.805 PRESSAVG: 47653500 -74.9175 -12.7795 -28.2559 -12.7795 67.2041 -26.542 -28.2559 -26.542 -7.96062 GPRESSAVG: 47653500 -74.6122 -13.2099 -26.8333 -11.5322 67.1719 -26.2671 -26.8931 -26.4293 -8.70416 TIMING: 47653500 CPU: 83135.7, 0.00927373/step Wall: 83135.7, 0.00927373/step, 6.04467 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47653500 1848.0494 10348.0810 6907.8763 83.1485 -81583.2124 852.6566 0.0000 0.0000 24414.7118 -37128.6888 310.2653 -61543.4007 -36946.7081 310.4193 381.6072 413.8053 351523.1009 -5.2247 -5.3815 LDB: ============= START OF LOAD BALANCING ============== 83140 LDB: ============== END OF LOAD BALANCING =============== 83140 LDB: =============== DONE WITH MIGRATION ================ 83140 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83140.4 LDB: Largest compute 3084 load 0.047439 is 14.4% of average load 0.329820 LDB: Average compute 0.011184 is 3.4% of average load 0.329820 LDB: TIME 83140.4 LOAD: AVG 0.32982 MAX 0.357244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83140.4 LOAD: AVG 0.32982 MAX 0.357244 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83140.4 LOAD: AVG 0.32982 MAX 0.347495 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83140.4 LDB: =============== DONE WITH MIGRATION ================ 83140.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47654000 -369.178 -336.543 58.7132 -336.543 -326.282 34.4996 58.7132 34.4996 228.867 GPRESSURE: 47654000 -287.431 -118.267 -25.3423 -287.692 -418.11 100.159 -69.5809 187.553 251.02 PRESSAVG: 47654000 -65.6615 35.5139 -23.3502 35.5139 52.5706 9.73965 -23.3502 9.73965 -7.91377 GPRESSAVG: 47654000 -64.9093 36.1633 -24.7211 33.7011 52.2253 8.36278 -23.7034 8.77705 -6.20225 TIMING: 47654000 CPU: 83140.4, 0.00932954/step Wall: 83140.4, 0.00932954/step, 6.07975 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47654000 1973.4826 10474.4554 6892.8471 95.0437 -81349.5161 597.3779 0.0000 0.0000 24342.8158 -36973.4937 309.3517 -61316.3095 -36804.6385 310.0507 -155.5311 -151.5071 351745.8601 -7.0016 -6.2954 PRESSURE: 47654500 -26.2541 195.884 257.588 195.884 556.99 -253.837 257.588 -253.837 281.84 GPRESSURE: 47654500 64.5255 127.688 215.699 153.435 603.05 -209.275 224.349 -218.265 245.781 PRESSAVG: 47654500 -54.2012 24.8362 26.7697 24.8362 104.948 -53.9619 26.7697 -53.9619 -9.02905 GPRESSAVG: 47654500 -53.0128 23.8318 25.7449 23.7102 106.294 -54.3387 27.8567 -53.5067 -9.53237 TIMING: 47654500 CPU: 83145, 0.00925831/step Wall: 83145, 0.00925831/step, 6.03205 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47654500 1901.7357 10487.4132 6921.7802 84.7622 -81406.7476 713.8818 0.0000 0.0000 24438.0109 -36859.1636 310.5614 -61297.1745 -36679.4793 309.4867 270.8586 304.4524 352118.7140 13.9059 14.5831 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 15.2278 -124.187 13.4486 -124.187 22.9986 100.745 13.4486 100.745 -338.721 GPRESSURE: 47655000 168.01 -199.123 -18.9026 -201.452 -64.4793 76.7173 18.1194 162.186 -315.364 PRESSAVG: 47655000 -56.3776 -7.67469 -36.8499 -7.67469 40.6026 8.27975 -36.8499 8.27975 27.3837 GPRESSAVG: 47655000 -57.6517 -8.25091 -34.8766 -7.89432 42.6933 7.67746 -37.2154 9.98867 26.5866 TIMING: 47655000 CPU: 83149.7, 0.00930962/step Wall: 83149.7, 0.00930962/step, 6.06418 hours remaining, 3932.718750 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: 47655000 1907.9036 10473.3345 6930.5769 86.5830 -81650.7306 882.5875 0.0000 0.0000 24380.2025 -36989.5425 309.8268 -61369.7450 -36816.1295 310.4645 -100.1648 -70.6111 350702.5815 3.8696 3.8761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47655000 LDB: ============= START OF LOAD BALANCING ============== 83155 LDB: ============== END OF LOAD BALANCING =============== 83155 LDB: =============== DONE WITH MIGRATION ================ 83155 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83155.4 LDB: Largest compute 3084 load 0.046858 is 14.2% of average load 0.330170 LDB: Average compute 0.011233 is 3.4% of average load 0.330170 LDB: TIME 83155.4 LOAD: AVG 0.33017 MAX 0.356313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83155.4 LOAD: AVG 0.33017 MAX 0.356313 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83155.4 LOAD: AVG 0.33017 MAX 0.347668 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83155.4 LDB: =============== DONE WITH MIGRATION ================ 83155.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47655500 207.558 -3.72947 -192.099 -3.72947 38.407 -31.8976 -192.099 -31.8976 147.748 GPRESSURE: 47655500 278.458 -64.885 -103.17 15.0892 -24.6978 -80.4604 -61.7519 67.0998 166.027 PRESSAVG: 47655500 -43.6518 23.7174 -50.5166 23.7174 41.0036 -53.0463 -50.5166 -53.0463 7.18868 GPRESSAVG: 47655500 -44.3538 23.1596 -51.7709 23.3718 39.0646 -51.2 -48.6478 -55.6033 7.22203 TIMING: 47655500 CPU: 83154.4, 0.00948238/step Wall: 83154.4, 0.00948238/step, 6.1754 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47655500 1924.4059 10447.6525 6920.5274 86.0615 -81711.6093 795.2892 0.0000 0.0000 24476.4407 -37061.2321 311.0498 -61537.6727 -36879.1979 310.7522 131.2374 139.9291 350400.6522 1.5135 0.6443 PRESSURE: 47656000 -376.568 330.213 -185.164 330.213 -532.52 -218.418 -185.164 -218.418 183.069 GPRESSURE: 47656000 -307.373 298.667 -184.995 300.072 -577.564 -171.581 -202.672 -294.395 182.657 PRESSAVG: 47656000 -34.4118 32.3494 -89.6204 32.3494 81.0211 12.7262 -89.6204 12.7262 10.845 GPRESSAVG: 47656000 -33.5452 32.696 -88.3661 33.0322 80.271 10.8338 -87.807 14.5374 10.9367 TIMING: 47656000 CPU: 83159.1, 0.009338/step Wall: 83159.1, 0.009338/step, 6.08007 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47656000 1886.6204 10242.7376 6890.8870 85.8515 -81384.9818 624.2007 0.0000 0.0000 24657.6433 -36997.0413 313.3525 -61654.6846 -36806.0867 310.7669 -242.0061 -234.0931 351251.5856 19.1515 19.2208 PRESSURE: 47656500 -160.918 -383.566 -59.4218 -383.566 -285.539 110.419 -59.4218 110.419 -300.201 GPRESSURE: 47656500 -340.749 -383.536 -156.688 -417.521 -131.036 -95.5348 95.3697 129.901 -166.312 PRESSAVG: 47656500 -110.893 -11.5669 -58.0915 -11.5669 78.5312 -40.4079 -58.0915 -40.4079 -21.8852 GPRESSAVG: 47656500 -112.573 -11.066 -58.0357 -11.2064 78.9382 -41.1306 -57.0856 -39.5399 -21.8723 TIMING: 47656500 CPU: 83163.7, 0.00929997/step Wall: 83163.7, 0.00929997/step, 6.05402 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47656500 1882.6294 10421.4756 6882.7552 92.1557 -81302.6588 605.2827 0.0000 0.0000 24518.7689 -36899.5912 311.5877 -61418.3602 -36709.5289 310.1825 -248.8860 -212.6987 352334.1139 -18.0824 -18.5022 LDB: ============= START OF LOAD BALANCING ============== 83169.9 LDB: ============== END OF LOAD BALANCING =============== 83169.9 LDB: =============== DONE WITH MIGRATION ================ 83169.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83170.3 LDB: Largest compute 3084 load 0.043727 is 13.3% of average load 0.328113 LDB: Average compute 0.011220 is 3.4% of average load 0.328113 LDB: TIME 83170.3 LOAD: AVG 0.328113 MAX 0.350541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83170.3 LOAD: AVG 0.328113 MAX 0.350541 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83170.3 LOAD: AVG 0.328113 MAX 0.345782 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83170.3 LDB: =============== DONE WITH MIGRATION ================ 83170.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47657000 694.265 180.95 231.11 180.95 343.276 -203.965 231.11 -203.965 204.87 GPRESSURE: 47657000 687.723 189.096 200.772 221.593 369.087 31.6156 185.083 -144.017 221.456 PRESSAVG: 47657000 -51.6438 26.1276 4.34516 26.1276 55.8955 -17.6141 4.34516 -17.6141 0.451323 GPRESSAVG: 47657000 -50.2225 25.2161 5.8274 26.5201 55.6084 -16.1121 3.77416 -17.1639 -1.32085 TIMING: 47657000 CPU: 83168.4, 0.00931458/step Wall: 83168.4, 0.00931458/step, 6.06224 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47657000 1895.6237 10493.8548 6872.3537 98.8715 -81550.9494 814.8686 0.0000 0.0000 24483.8780 -36891.4991 311.1443 -61375.3771 -36716.8676 311.3360 414.1373 426.0884 350001.8658 1.5677 1.3550 PRESSURE: 47657500 30.7828 233.881 19.5924 233.881 -364.671 -346.416 19.5924 -346.416 -125.253 GPRESSURE: 47657500 194.809 170.947 -5.33992 254.562 -442.256 -150.313 -109.575 -342.695 -127.459 PRESSAVG: 47657500 -1.44455 -22.2943 0.544498 -22.2943 20.5443 32.3642 0.544498 32.3642 28.9841 GPRESSAVG: 47657500 -2.01622 -21.5373 1.9418 -23.1931 19.8046 33.1378 0.477162 33.4051 29.2371 TIMING: 47657500 CPU: 83173, 0.00933394/step Wall: 83173, 0.00933394/step, 6.07354 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47657500 1883.8641 10381.4078 6865.7424 84.8447 -81449.8775 441.4505 0.0000 0.0000 24423.8002 -37368.7678 310.3808 -61792.5680 -37192.0876 311.3078 -153.0472 -124.9686 348670.0213 16.0279 15.6752 PRESSURE: 47658000 156.981 111.001 95.8622 111.001 42.9915 -102.512 95.8622 -102.512 247.031 GPRESSURE: 47658000 92.1285 179.17 82.7695 92.1919 265.033 -172.794 -12.0562 -128.419 188.825 PRESSAVG: 47658000 -73.3082 -0.880201 -34.3037 -0.880201 75.8489 10.94 -34.3037 10.94 -19.5256 GPRESSAVG: 47658000 -75.3816 -1.50465 -34.3221 0.832603 75.8966 12.0653 -33.6342 10.9843 -19.1887 TIMING: 47658000 CPU: 83177.7, 0.00929482/step Wall: 83177.7, 0.00929482/step, 6.0468 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47658000 1930.3114 10414.9707 6864.2892 89.5916 -81525.1576 672.5333 0.0000 0.0000 24358.2882 -37195.1731 309.5483 -61553.4613 -37022.7537 309.4677 149.0011 181.9955 348867.6027 -5.6616 -6.2245 PRESSURE: 47658500 553.601 -100.198 -206.512 -100.198 -52.5639 133.298 -206.512 133.298 50.5614 GPRESSURE: 47658500 401.37 -166.749 -190.744 -168.639 75.1865 78.0922 -169.998 170.036 105.169 PRESSAVG: 47658500 -61.3221 23.6631 -49.3404 23.6631 41.1607 75.0791 -49.3404 75.0791 -22.0762 GPRESSAVG: 47658500 -62.1321 23.3009 -49.4674 26.6834 42.8822 77.5243 -48.2663 75.5718 -22.8314 TIMING: 47658500 CPU: 83182.3, 0.00927308/step Wall: 83182.3, 0.00927308/step, 6.03137 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47658500 1888.3245 10476.7651 6901.5056 89.8839 -81411.3398 585.3824 0.0000 0.0000 24227.0754 -37242.4029 307.8808 -61469.4784 -37065.8156 309.5191 183.8662 193.9085 349625.3352 -14.0792 -14.0271 LDB: ============= START OF LOAD BALANCING ============== 83184.8 LDB: ============== END OF LOAD BALANCING =============== 83184.8 LDB: =============== DONE WITH MIGRATION ================ 83184.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83185.2 LDB: Largest compute 1040 load 0.044528 is 13.4% of average load 0.331127 LDB: Average compute 0.011253 is 3.4% of average load 0.331127 LDB: TIME 83185.2 LOAD: AVG 0.331127 MAX 0.351867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83185.2 LOAD: AVG 0.331127 MAX 0.351867 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83185.2 LOAD: AVG 0.331127 MAX 0.349022 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83185.2 LDB: =============== DONE WITH MIGRATION ================ 83185.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47659000 -134.153 -16.9172 86.3201 -16.9172 263.781 -34.669 86.3201 -34.669 -70.7669 GPRESSURE: 47659000 -43.6038 52.6491 56.8359 119.425 178.576 31.5271 -0.608047 -224.357 -50.459 PRESSAVG: 47659000 -20.1101 64.7831 -22.545 64.7831 24.3618 36.5489 -22.545 36.5489 4.52313 GPRESSAVG: 47659000 -19.5047 65.1462 -23.2761 64.5441 23.8789 35.6059 -21.5916 35.4622 5.56423 TIMING: 47659000 CPU: 83187, 0.00931896/step Wall: 83187, 0.00931896/step, 6.05992 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47659000 1946.8027 10469.5814 6902.4145 85.1138 -81609.2143 766.1662 0.0000 0.0000 24500.4348 -36938.7009 311.3547 -61439.1357 -36758.2088 310.5412 19.6204 28.1710 350331.7065 2.9249 3.3128 PRESSURE: 47659500 -118.134 -307.027 -14.3151 -307.027 -340.423 -45.2379 -14.3151 -45.2379 -47.0405 GPRESSURE: 47659500 -176.134 -285.141 -176.815 -186.237 -201.759 -23.8841 -100.352 85.245 -98.2923 PRESSAVG: 47659500 -11.7048 42.3355 -50.0985 42.3355 -8.87627 -18.3925 -50.0985 -18.3925 -23.8129 GPRESSAVG: 47659500 -11.4926 41.9917 -50.5421 43.9211 -6.41302 -19.1473 -51.409 -18.1593 -24.5972 TIMING: 47659500 CPU: 83191.6, 0.00927703/step Wall: 83191.6, 0.00927703/step, 6.03136 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47659500 1925.2059 10571.6525 6827.6991 77.1401 -81162.1841 358.8355 0.0000 0.0000 24441.0960 -36960.5550 310.6006 -61401.6510 -36790.5444 310.8790 -168.5325 -158.7285 350992.2568 -14.7980 -14.1676 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 -152.951 316.4 35.7561 316.4 -26.1483 41.5705 35.7561 41.5705 -22.4055 GPRESSURE: 47660000 -175.831 195.708 -97.2358 203.46 71.4577 -131.736 128.547 181.055 3.48934 PRESSAVG: 47660000 -45.2117 -14.0857 -6.49968 -14.0857 80.6412 15.3656 -6.49968 15.3656 -0.0617657 GPRESSAVG: 47660000 -44.3864 -12.3437 -6.21575 -16.7593 82.2271 14.5151 -6.67147 16.6127 -0.586612 TIMING: 47660000 CPU: 83196.3, 0.00930175/step Wall: 83196.3, 0.00930175/step, 6.04614 hours remaining, 3932.718750 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: 47660000 1917.6311 10500.9617 6909.5740 92.7548 -81289.3866 681.4853 0.0000 0.0000 24636.6614 -36550.3183 313.0859 -61186.9797 -36366.5064 311.9237 -67.1683 -33.6279 351471.4662 11.7892 12.4180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47660000 LDB: ============= START OF LOAD BALANCING ============== 83199.7 LDB: ============== END OF LOAD BALANCING =============== 83199.7 LDB: =============== DONE WITH MIGRATION ================ 83199.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83200 LDB: Largest compute 3084 load 0.047204 is 14.3% of average load 0.329733 LDB: Average compute 0.011203 is 3.4% of average load 0.329733 LDB: TIME 83200 LOAD: AVG 0.329733 MAX 0.352199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83200 LOAD: AVG 0.329733 MAX 0.352199 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83200 LOAD: AVG 0.329733 MAX 0.347368 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83200 LDB: =============== DONE WITH MIGRATION ================ 83200 Info: useSync: 1 useProxySync: 0 PRESSURE: 47660500 -713.004 -95.2902 327.505 -95.2902 702.291 -111.564 327.505 -111.564 806.398 GPRESSURE: 47660500 -583.95 -140.848 253.078 96.7364 777.286 -168.864 244.222 44.044 730.811 PRESSAVG: 47660500 -30.9615 46.2715 15.2812 46.2715 35.1806 15.0218 15.2812 15.0218 -6.99707 GPRESSAVG: 47660500 -30.2993 45.8993 13.8309 47.3528 36.6095 16.3382 13.5443 15.8784 -7.15293 TIMING: 47660500 CPU: 83200.9, 0.00924921/step Wall: 83200.9, 0.00924921/step, 6.0107 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47660500 1875.0098 10521.4407 6915.9735 105.5131 -81220.8941 705.0675 0.0000 0.0000 24488.3764 -36609.5130 311.2015 -61097.8894 -36428.6311 312.1836 265.2282 308.0490 350393.4728 -0.9260 -0.2809 PRESSURE: 47661000 -69.0607 16.0299 -348.122 16.0299 -205.709 -242.118 -348.122 -242.118 -251.933 GPRESSURE: 47661000 -116.087 87.7151 -251.845 88.4319 -103.472 -253.442 -184.289 -126.923 -301.641 PRESSAVG: 47661000 -80.449 10.1697 -8.12466 10.1697 122.592 -4.47073 -8.12466 -4.47073 -7.57895 GPRESSAVG: 47661000 -81.4267 11.2702 -6.60223 9.24315 121.808 -6.82988 -4.88309 -3.1067 -7.1472 TIMING: 47661000 CPU: 83205.6, 0.0093399/step Wall: 83205.6, 0.0093399/step, 6.06834 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47661000 1923.1203 10408.9333 6921.3527 78.8589 -81428.2536 562.4345 0.0000 0.0000 24554.8025 -36978.7514 312.0456 -61533.5540 -36777.0917 310.9984 -175.5675 -173.7334 350206.4735 11.5214 11.0779 PRESSURE: 47661500 181.021 112.178 161.526 112.178 -80.5099 -146.584 161.526 -146.584 18.1309 GPRESSURE: 47661500 120.924 171.537 239.762 -5.30685 -85.7554 -132.545 48.8111 -172.7 149.508 PRESSAVG: 47661500 0.192614 85.706 -21.3676 85.706 -1.74583 -48.1092 -21.3676 -48.1092 0.109669 GPRESSAVG: 47661500 0.430274 86.3861 -20.0385 83.8218 -2.44558 -48.5605 -21.0675 -47.1283 1.09769 TIMING: 47661500 CPU: 83210.2, 0.00931364/step Wall: 83210.2, 0.00931364/step, 6.04999 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47661500 1863.8402 10542.3591 6912.2064 104.6117 -81235.9836 526.1775 0.0000 0.0000 24303.8103 -36982.9784 308.8560 -61286.7887 -36807.2469 310.6694 39.5472 61.5587 351154.9825 -0.4812 -0.3059 LDB: ============= START OF LOAD BALANCING ============== 83214.5 LDB: ============== END OF LOAD BALANCING =============== 83214.5 LDB: =============== DONE WITH MIGRATION ================ 83214.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83214.9 LDB: Largest compute 454 load 0.045116 is 13.7% of average load 0.329260 LDB: Average compute 0.011200 is 3.4% of average load 0.329260 LDB: TIME 83214.9 LOAD: AVG 0.32926 MAX 0.353158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83214.9 LOAD: AVG 0.32926 MAX 0.353158 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83214.9 LOAD: AVG 0.32926 MAX 0.347106 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83214.9 LDB: =============== DONE WITH MIGRATION ================ 83214.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47662000 -111.382 168.811 -78.6817 168.811 -541.474 -55.6248 -78.6817 -55.6248 -15.4642 GPRESSURE: 47662000 -79.2775 160.148 -74.6469 124.098 -539.786 28.0433 57.5108 -225.834 69.0446 PRESSAVG: 47662000 -2.06784 79.1054 40.8665 79.1054 33.6522 -4.0851 40.8665 -4.0851 -13.9914 GPRESSAVG: 47662000 -1.14052 80.8608 40.9374 79.6997 35.4973 -3.29832 41.6247 -4.43637 -15.3185 TIMING: 47662000 CPU: 83214.9, 0.00929946/step Wall: 83214.9, 0.00929945/step, 6.03948 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47662000 1943.5847 10405.2306 6944.6947 83.6227 -81227.2776 601.5436 0.0000 0.0000 24421.1688 -36827.4326 310.3474 -61248.6013 -36655.7279 310.1612 -222.7734 -183.3395 350833.4132 5.8643 6.3461 PRESSURE: 47662500 -448.58 -144.943 334.072 -144.943 -62.1549 -23.3826 334.072 -23.3826 -144.382 GPRESSURE: 47662500 -370.043 6.39731 302.733 -98.9701 -27.8844 -75.7886 353.328 -111.113 -164.531 PRESSAVG: 47662500 -8.5602 48.087 -38.1799 48.087 49.8984 -70.9925 -38.1799 -70.9925 19.9757 GPRESSAVG: 47662500 -9.3581 46.5073 -37.1954 49.0773 49.8673 -70.8369 -36.8928 -70.5545 20.425 TIMING: 47662500 CPU: 83219.5, 0.00927458/step Wall: 83219.5, 0.00927458/step, 6.02204 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47662500 1927.9536 10391.3925 6871.5907 92.1178 -81437.4030 542.1764 0.0000 0.0000 24543.6112 -37068.5608 311.9034 -61612.1720 -36896.9326 311.5926 -218.3723 -187.4862 349984.1420 20.4380 20.3114 PRESSURE: 47663000 124.432 73.9179 203.1 73.9179 148.16 -250.711 203.1 -250.711 -114.157 GPRESSURE: 47663000 1.52716 56.9465 263.809 84.6784 177.276 -352.088 190.29 -107.219 9.67496 PRESSAVG: 47663000 -24.7075 -12.3996 -33.0725 -12.3996 -22.9705 3.03795 -33.0725 3.03795 15.3308 GPRESSAVG: 47663000 -25.6101 -11.6615 -32.3921 -13.6312 -24.4962 2.41657 -34.1192 2.59249 15.1548 TIMING: 47663000 CPU: 83224.2, 0.00930574/step Wall: 83224.2, 0.00930574/step, 6.04098 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47663000 1954.0439 10485.2291 6904.9679 81.0547 -81603.6349 763.9603 0.0000 0.0000 24409.8751 -37004.5040 310.2039 -61414.3791 -36829.3876 311.3143 52.8117 62.8259 351076.7949 -10.7824 -11.6505 LDB: ============= START OF LOAD BALANCING ============== 83229.4 LDB: ============== END OF LOAD BALANCING =============== 83229.4 LDB: =============== DONE WITH MIGRATION ================ 83229.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83229.8 LDB: Largest compute 216 load 0.045987 is 14.0% of average load 0.328877 LDB: Average compute 0.011204 is 3.4% of average load 0.328877 LDB: TIME 83229.8 LOAD: AVG 0.328877 MAX 0.363788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83229.8 LOAD: AVG 0.328877 MAX 0.363788 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83229.8 LOAD: AVG 0.328877 MAX 0.346754 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83229.8 LDB: =============== DONE WITH MIGRATION ================ 83229.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47663500 -196.21 9.0109 -557.028 9.0109 -167.192 -38.9568 -557.028 -38.9568 -526.567 GPRESSURE: 47663500 -145.347 -138.998 -443.717 33.6575 -159.385 -50.779 -574.905 -127.567 -484.61 PRESSAVG: 47663500 -12.9546 62.7965 22.4754 62.7965 2.9271 3.6784 22.4754 3.6784 17.0488 GPRESSAVG: 47663500 -13.7976 61.2104 23.2601 62.9723 3.7019 2.79441 20.8148 5.31066 15.3116 TIMING: 47663500 CPU: 83228.8, 0.00932443/step Wall: 83228.8, 0.00932443/step, 6.05182 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47663500 1891.1040 10549.4940 6856.4487 91.3286 -81446.9258 514.2395 0.0000 0.0000 24479.5948 -37064.7162 311.0899 -61544.3110 -36891.9365 310.7459 -296.6562 -263.1139 350965.2507 2.3405 1.7386 PRESSURE: 47664000 238.731 210.096 -30.4337 210.096 -550.96 241.894 -30.4337 241.894 48.2723 GPRESSURE: 47664000 314.811 211.389 33.2655 169.09 -556.801 300.93 6.01625 96.405 -31.2276 PRESSAVG: 47664000 19.0901 73.657 39.5863 73.657 -16.762 13.8296 39.5863 13.8296 12.0277 GPRESSAVG: 47664000 17.1375 75.6578 39.8832 71.592 -15.9801 14.2695 40.2859 15.5924 12.9283 TIMING: 47664000 CPU: 83233.5, 0.0092804/step Wall: 83233.5, 0.0092804/step, 6.02195 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47664000 1891.8188 10415.7072 6879.6650 94.9553 -81325.4313 509.3039 0.0000 0.0000 24287.8771 -37246.1040 308.6535 -61533.9810 -37073.8073 310.0884 -87.9856 -91.0724 350949.7202 4.7853 4.6952 PRESSURE: 47664500 -119.987 85.5291 133.537 85.5291 65.4111 -54.9678 133.537 -54.9678 -328.563 GPRESSURE: 47664500 -111.693 76.0099 -14.0345 140.274 165.333 -157.648 45.3884 106.416 -353.016 PRESSAVG: 47664500 57.0761 49.8684 -43.7974 49.8684 -47.987 -9.83761 -43.7974 -9.83761 -32.3473 GPRESSAVG: 47664500 55.8423 49.4799 -45.0994 50.998 -47.7339 -9.9929 -45.952 -11.3847 -33.1357 TIMING: 47664500 CPU: 83238.1, 0.00926024/step Wall: 83238.1, 0.00926024/step, 6.00758 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47664500 1921.3141 10437.1025 6893.5140 84.5819 -81328.0394 529.2495 0.0000 0.0000 24417.4450 -37044.8325 310.3001 -61462.2775 -36868.9224 309.7392 -127.7128 -99.7924 351627.4646 -7.7528 -8.3424 LDB: ============= START OF LOAD BALANCING ============== 83244.3 LDB: ============== END OF LOAD BALANCING =============== 83244.3 LDB: =============== DONE WITH MIGRATION ================ 83244.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83244.7 LDB: Largest compute 238 load 0.044915 is 13.7% of average load 0.327699 LDB: Average compute 0.011179 is 3.4% of average load 0.327699 LDB: TIME 83244.7 LOAD: AVG 0.327699 MAX 0.352068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83244.7 LOAD: AVG 0.327699 MAX 0.352068 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83244.7 LOAD: AVG 0.327699 MAX 0.345427 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83244.7 LDB: =============== DONE WITH MIGRATION ================ 83244.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47665000 WRITING COORDINATES TO RESTART FILE AT STEP 47665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47665000 1.22146 536.729 341.226 536.729 -314.031 -192.109 341.226 -192.109 -136.487 GPRESSURE: 47665000 -60.4359 642.123 225.583 519.975 -96.6582 -0.965975 398.267 -167.093 -235.551 PRESSAVG: 47665000 17.5744 -9.02736 -48.7269 -9.02736 -19.0208 27.7605 -48.7269 27.7605 -2.37031 GPRESSAVG: 47665000 16.6229 -10.2404 -48.0673 -8.88082 -18.7518 27.2963 -48.1205 28.9086 -0.833116 TIMING: 47665000 CPU: 83242.8, 0.00934205/step Wall: 83242.8, 0.00934205/step, 6.05936 hours remaining, 3932.718750 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: 47665000 1896.9445 10489.8361 6819.5609 84.3450 -81684.4583 731.7167 0.0000 0.0000 24436.4006 -37225.6545 310.5410 -61662.0551 -37043.6018 309.8360 -149.7656 -130.8818 351814.7192 -1.2722 -0.9873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47665000 PRESSURE: 47665500 -200.554 315.932 -63.2529 315.932 -76.625 -1.30169 -63.2529 -1.30169 343.635 GPRESSURE: 47665500 -67.4216 369.499 -19.1908 263.054 -88.7015 -67.5387 -138.449 75.9555 192.413 PRESSAVG: 47665500 -54.5454 30.537 -81.4237 30.537 -25.2303 -3.62042 -81.4237 -3.62042 -4.91937 GPRESSAVG: 47665500 -54.2279 31.207 -81.1864 30.1318 -25.4791 -4.32839 -80.606 -2.98175 -7.36718 TIMING: 47665500 CPU: 83247.4, 0.00927155/step Wall: 83247.4, 0.00927155/step, 6.01234 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47665500 1857.5678 10401.8245 6845.1880 85.2652 -81106.3122 501.9070 0.0000 0.0000 24236.5037 -37178.0561 308.0006 -61414.5598 -37000.8384 309.2152 22.1522 12.0965 351541.2129 -28.2317 -29.0247 PRESSURE: 47666000 57.5299 -86.4207 -82.1014 -86.4207 -200.141 81.9457 -82.1014 81.9457 128.969 GPRESSURE: 47666000 146.805 -229.851 5.13529 -372.704 -138.173 136.964 -48.5769 68.8896 -6.73523 PRESSAVG: 47666000 -1.41463 -34.48 28.1867 -34.48 -49.9742 -31.8053 28.1867 -31.8053 16.2858 GPRESSAVG: 47666000 -0.938532 -34.4601 27.1326 -35.6836 -49.9245 -31.6577 29.7364 -32.1699 14.5681 TIMING: 47666000 CPU: 83252, 0.00924236/step Wall: 83252, 0.00924236/step, 5.99213 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47666000 1856.6251 10408.8613 6872.1120 87.3591 -81618.9923 759.2308 0.0000 0.0000 24418.1691 -37216.6351 310.3093 -61634.8042 -37038.1448 309.7134 -4.5473 0.6323 350237.8323 -11.7010 -12.0983 PRESSURE: 47666500 -715.901 -3.58957 95.1734 -3.58957 -96.7797 394.762 95.1734 394.762 405.133 GPRESSURE: 47666500 -574.253 -14.0451 125.411 96.8482 -97.4347 286.664 32.5126 495.878 245.905 PRESSAVG: 47666500 13.9352 -11.0766 46.5374 -11.0766 45.0105 3.87284 46.5374 3.87284 12.4167 GPRESSAVG: 47666500 14.9111 -11.5923 47.6907 -9.77852 43.724 2.78033 45.8921 4.64306 13.3967 TIMING: 47666500 CPU: 83256.7, 0.0093094/step Wall: 83256.7, 0.0093094/step, 6.0343 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47666500 1851.8610 10469.9750 6855.3627 95.8918 -81413.3335 747.7459 0.0000 0.0000 24492.1601 -36900.3369 311.2496 -61392.4971 -36711.7530 310.7242 -135.8493 -141.9278 351158.7789 23.7875 24.0106 LDB: ============= START OF LOAD BALANCING ============== 83259.1 LDB: ============== END OF LOAD BALANCING =============== 83259.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83259.1 LDB: ============= START OF LOAD BALANCING ============== 83259.5 LDB: Largest compute 238 load 0.044768 is 13.7% of average load 0.327141 LDB: Average compute 0.011181 is 3.4% of average load 0.327141 LDB: TIME 83259.5 LOAD: AVG 0.327141 MAX 0.349653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83259.5 LOAD: AVG 0.327141 MAX 0.349653 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83259.5 LOAD: AVG 0.327141 MAX 0.344561 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83259.5 LDB: =============== DONE WITH MIGRATION ================ 83259.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47667000 -763.966 -72.1507 49.9584 -72.1507 282.917 -252.174 49.9584 -252.174 -153.772 GPRESSURE: 47667000 -602.533 -68.7421 111.406 80.7945 137.59 -311.394 -13.7987 -94.0978 -85.1392 PRESSAVG: 47667000 -26.9037 -34.6709 -27.8541 -34.6709 12.4882 2.62516 -27.8541 2.62516 -7.87776 GPRESSAVG: 47667000 -25.8901 -33.7494 -28.7835 -35.1301 13.8348 3.9283 -29.5267 1.02741 -6.79003 TIMING: 47667000 CPU: 83261.3, 0.00925522/step Wall: 83261.3, 0.00925522/step, 5.9979 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47667000 1926.9837 10372.0290 6915.4562 75.4762 -81534.3167 707.9470 0.0000 0.0000 24400.6088 -37135.8158 310.0861 -61536.4246 -36957.6580 311.3297 -211.6067 -183.3605 351482.1280 -7.4311 -6.2818 PRESSURE: 47667500 -294.889 -113.517 -64.0376 -113.517 -424.139 205.703 -64.0376 205.703 -678.878 GPRESSURE: 47667500 -192.809 -48.1263 -39.4248 -206.535 -467.638 253.099 -86.1701 173.303 -642.486 PRESSAVG: 47667500 -86.4403 -6.89754 27.4165 -6.89754 -14.9411 1.48184 27.4165 1.48184 -15.3827 GPRESSAVG: 47667500 -86.718 -7.56618 26.6845 -6.76853 -15.3197 0.812172 28.9412 1.26674 -17.3136 TIMING: 47667500 CPU: 83266, 0.00928403/step Wall: 83266, 0.00928403/step, 6.01528 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47667500 1915.2696 10348.3051 6844.4275 98.3651 -81230.3635 480.9478 0.0000 0.0000 24288.4107 -37254.6377 308.6603 -61543.0484 -37076.3870 309.8899 -465.9688 -434.3109 350992.3416 -38.9214 -39.7838 PRESSURE: 47668000 -221.211 104.396 -115.954 104.396 90.5074 363.793 -115.954 363.793 -41.3773 GPRESSURE: 47668000 -150.571 44.6254 -15.7478 163.212 91.3684 434.515 100.059 283.282 -30.6964 PRESSAVG: 47668000 4.03553 43.5186 -4.4021 43.5186 -0.620717 62.2589 -4.4021 62.2589 -23.0685 GPRESSAVG: 47668000 6.0431 42.4348 -4.11688 42.3282 0.248964 62.0226 -4.81355 62.7238 -22.8871 TIMING: 47668000 CPU: 83270.6, 0.00926891/step Wall: 83270.6, 0.00926891/step, 6.00419 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47668000 1923.6352 10524.4836 6882.9685 89.1600 -81438.8174 577.3013 0.0000 0.0000 24360.6990 -37080.5698 309.5789 -61441.2688 -36903.7145 309.1997 -57.3604 -29.9662 351222.9825 -6.5512 -5.5317 LDB: ============= START OF LOAD BALANCING ============== 83274 LDB: ============== END OF LOAD BALANCING =============== 83274 LDB: =============== DONE WITH MIGRATION ================ 83274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83274.4 LDB: Largest compute 454 load 0.044037 is 13.4% of average load 0.328258 LDB: Average compute 0.011219 is 3.4% of average load 0.328258 LDB: TIME 83274.4 LOAD: AVG 0.328258 MAX 0.350333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83274.4 LOAD: AVG 0.328258 MAX 0.350333 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83274.4 LOAD: AVG 0.328258 MAX 0.346031 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83274.4 LDB: =============== DONE WITH MIGRATION ================ 83274.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47668500 -132.184 -21.1301 -241.921 -21.1301 -28.9583 -24.0116 -241.921 -24.0116 401.338 GPRESSURE: 47668500 -199.693 -30.7593 -64.4423 50.5133 113.21 219.637 -301.118 -37.3636 430.767 PRESSAVG: 47668500 -50.1755 26.7745 -16.4538 26.7745 55.9209 51.4899 -16.4538 51.4899 22.4361 GPRESSAVG: 47668500 -50.6247 26.0238 -15.5851 28.632 56.9754 48.4379 -16.825 51.3541 22.3355 TIMING: 47668500 CPU: 83275.2, 0.00928063/step Wall: 83275.2, 0.00928063/step, 6.0105 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47668500 1881.0852 10378.8489 6826.7589 85.5388 -81556.7883 776.8886 0.0000 0.0000 24554.7851 -37052.8828 312.0454 -61607.6678 -36873.1463 310.1654 80.0651 114.7614 350280.5149 9.3938 9.5621 PRESSURE: 47669000 394.341 11.0173 231.913 11.0173 -494.036 -242.152 231.913 -242.152 277.871 GPRESSURE: 47669000 541.927 -40.424 108.77 72.5218 -444.82 -196.733 175.101 -187.488 134.083 PRESSAVG: 47669000 -38.5773 24.0859 38.0325 24.0859 41.7032 32.3164 38.0325 32.3164 25.9484 GPRESSAVG: 47669000 -39.6959 26.2289 36.6812 23.7621 42.7344 33.5651 38.2114 31.4293 27.6671 TIMING: 47669000 CPU: 83279.9, 0.00938974/step Wall: 83279.9, 0.00938974/step, 6.07986 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47669000 1890.4661 10431.0772 6857.3516 86.3624 -81422.7941 513.3824 0.0000 0.0000 24296.4800 -37347.6745 308.7628 -61644.1544 -37176.3165 309.7484 59.3918 77.0634 351240.4833 9.6914 10.2352 PRESSURE: 47669500 -250.613 221.052 290.512 221.052 -112.819 -108.436 290.512 -108.436 -675.262 GPRESSURE: 47669500 -218.86 161.328 208.665 178.672 0.566133 23.1994 192.662 -103.119 -725.938 PRESSAVG: 47669500 -30.2588 19.5793 -7.55953 19.5793 5.18072 -44.6629 -7.55953 -44.6629 -10.0158 GPRESSAVG: 47669500 -29.8145 20.6218 -6.5285 19.5961 5.18461 -43.9054 -9.77911 -44.3573 -11.1939 TIMING: 47669500 CPU: 83284.6, 0.00931996/step Wall: 83284.6, 0.00931996/step, 6.03338 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47669500 1901.5498 10429.3445 6853.0342 89.8862 -81212.4767 470.5057 0.0000 0.0000 24564.1806 -36903.9756 312.1648 -61468.1562 -36728.8675 310.1195 -346.2312 -314.7438 351203.7657 -11.6980 -11.9413 LDB: ============= START OF LOAD BALANCING ============== 83288.9 LDB: ============== END OF LOAD BALANCING =============== 83288.9 LDB: =============== DONE WITH MIGRATION ================ 83288.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83289.3 LDB: Largest compute 3084 load 0.046004 is 14.0% of average load 0.327743 LDB: Average compute 0.011220 is 3.4% of average load 0.327743 LDB: TIME 83289.3 LOAD: AVG 0.327743 MAX 0.352862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83289.3 LOAD: AVG 0.327743 MAX 0.352862 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83289.3 LOAD: AVG 0.327743 MAX 0.34556 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83289.3 LDB: =============== DONE WITH MIGRATION ================ 83289.3 Info: useSync: 1 useProxySync: 0 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 241.099 123.72 -73.1463 123.72 -418.424 -101.227 -73.1463 -101.227 706.168 GPRESSURE: 47670000 287.812 161.512 -12.8946 233.294 -431.501 -154.889 -159.307 33.8175 647.599 PRESSAVG: 47670000 -22.5384 20.5562 -45.8865 20.5562 71.913 -8.29969 -45.8865 -8.29969 -5.04699 GPRESSAVG: 47670000 -21.3224 20.9849 -45.4646 19.0199 71.8784 -8.21657 -46.1576 -6.48838 -5.08131 TIMING: 47670000 CPU: 83289.2, 0.00932264/step Wall: 83289.2, 0.00932264/step, 6.03382 hours remaining, 3932.718750 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: 47670000 1877.4967 10467.3739 6818.9493 86.1812 -81350.8873 705.1525 0.0000 0.0000 24210.7295 -37185.0044 307.6731 -61395.7339 -37009.8976 310.2941 176.2809 167.9698 349291.9902 14.7759 15.1582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47670000 PRESSURE: 47670500 -505.184 464.308 -242.503 464.308 -259.25 -95.3059 -242.503 -95.3059 -312.6 GPRESSURE: 47670500 -473.831 229.063 -182.88 287.188 -218.09 -100.524 -109.526 174.155 -335.475 PRESSAVG: 47670500 31.4838 114.727 -121.509 114.727 -16.6874 -12.524 -121.509 -12.524 7.57033 GPRESSAVG: 47670500 31.7831 116.272 -121.959 115.481 -16.7301 -11.8927 -119.919 -13.6538 6.91564 TIMING: 47670500 CPU: 83293.9, 0.00926612/step Wall: 83293.9, 0.00926612/step, 5.99595 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47670500 1952.1807 10391.2821 6929.3504 85.9866 -81160.5014 620.0442 0.0000 0.0000 24250.0207 -36931.6368 308.1724 -61181.6575 -36754.8287 309.9878 -359.0113 -342.4655 352226.9473 7.4556 7.3229 PRESSURE: 47671000 85.7633 94.7381 -339.262 94.7381 -103.496 -230.733 -339.262 -230.733 -564.699 GPRESSURE: 47671000 10.7208 38.6371 -379.056 -28.7328 3.46856 -268.789 -214.074 -220.876 -544.233 PRESSAVG: 47671000 -0.916239 60.6457 12.25 60.6457 32.4182 -2.59374 12.25 -2.59374 -31.4599 GPRESSAVG: 47671000 -0.83513 58.9688 13.1008 59.7201 29.9595 -1.3148 11.3153 -5.84979 -31.2325 TIMING: 47671000 CPU: 83298.5, 0.00926865/step Wall: 83298.5, 0.00926865/step, 5.9963 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47671000 1942.9021 10491.6752 6860.1191 93.5671 -81406.9458 461.7597 0.0000 0.0000 24372.4433 -37184.4794 309.7282 -61556.9226 -37005.5385 309.7968 -194.1438 -176.6812 350445.3936 0.0140 -0.7027 LDB: ============= START OF LOAD BALANCING ============== 83303.8 LDB: ============== END OF LOAD BALANCING =============== 83303.8 LDB: =============== DONE WITH MIGRATION ================ 83303.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83304.2 LDB: Largest compute 454 load 0.045114 is 13.7% of average load 0.330340 LDB: Average compute 0.011289 is 3.4% of average load 0.330340 LDB: TIME 83304.2 LOAD: AVG 0.33034 MAX 0.361573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83304.2 LOAD: AVG 0.33034 MAX 0.361573 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83304.2 LOAD: AVG 0.33034 MAX 0.347635 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83304.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83304.2 PRESSURE: 47671500 206.451 -140.321 -78.5557 -140.321 73.6962 269.853 -78.5557 269.853 -277.249 GPRESSURE: 47671500 43.3365 -196.597 -60.1257 -42.021 189.042 95.6894 -115.137 270.141 -184.163 PRESSAVG: 47671500 -33.8575 -2.73718 4.329 -2.73718 -7.36278 -7.34084 4.329 -7.34084 -2.48673 GPRESSAVG: 47671500 -33.0088 0.951393 4.39262 -0.688712 -7.84322 -7.18187 5.98676 -5.07817 -3.21342 TIMING: 47671500 CPU: 83303.2, 0.00935242/step Wall: 83303.2, 0.00935242/step, 6.0492 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47671500 1853.6340 10447.2112 6841.0735 99.1153 -81306.8844 545.9098 0.0000 0.0000 24359.5620 -37160.3786 309.5645 -61519.9405 -36973.8980 309.9949 0.9663 16.0718 350166.7128 -14.5690 -14.6885 PRESSURE: 47672000 -885.87 -175.108 -384.687 -175.108 -521.512 351.381 -384.687 351.381 -366.958 GPRESSURE: 47672000 -669.548 -120.971 -440.532 -35.8913 -542.748 319.547 -439.788 337.034 -480.188 PRESSAVG: 47672000 -34.114 -7.10006 8.66725 -7.10006 9.84931 5.62059 8.66725 5.62059 -9.00095 GPRESSAVG: 47672000 -32.1591 -5.98841 6.04265 -7.44117 9.00871 6.04195 7.90586 5.04187 -9.94919 TIMING: 47672000 CPU: 83307.8, 0.00930587/step Wall: 83307.8, 0.00930587/step, 6.0178 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47672000 1930.1112 10557.2829 6875.7969 103.3596 -81273.2495 461.2630 0.0000 0.0000 24615.8358 -36729.6000 312.8212 -61345.4358 -36545.1747 311.1379 -591.4469 -564.1613 351151.4650 -11.0885 -11.0332 PRESSURE: 47672500 643.168 207.585 323.054 207.585 -168.542 -207.676 323.054 -207.676 -322.04 GPRESSURE: 47672500 501.256 179.108 417.432 144.991 34.7314 -167.344 140.764 -108.629 -277.465 PRESSAVG: 47672500 -5.45665 63.8774 10.0586 63.8774 22.1849 -32.3604 10.0586 -32.3604 -10.556 GPRESSAVG: 47672500 -5.23121 62.0194 9.71085 63.4552 21.0732 -31.497 10.7791 -33.6792 -8.21892 TIMING: 47672500 CPU: 83312.5, 0.00929081/step Wall: 83312.5, 0.00929081/step, 6.00676 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47672500 1900.6049 10515.6103 6877.4817 102.9640 -81277.5185 682.2383 0.0000 0.0000 24363.2293 -36835.3899 309.6111 -61198.6192 -36659.4429 311.4066 50.8620 86.1742 352107.7778 2.0574 2.5410 LDB: ============= START OF LOAD BALANCING ============== 83318.7 LDB: ============== END OF LOAD BALANCING =============== 83318.7 LDB: =============== DONE WITH MIGRATION ================ 83318.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83319 LDB: Largest compute 3084 load 0.045207 is 13.8% of average load 0.328448 LDB: Average compute 0.011205 is 3.4% of average load 0.328448 LDB: TIME 83319 LOAD: AVG 0.328448 MAX 0.349436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83319 LOAD: AVG 0.328448 MAX 0.349436 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83319 LOAD: AVG 0.328448 MAX 0.346162 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83319 LDB: =============== DONE WITH MIGRATION ================ 83319.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47673000 -362.556 -247.206 91.7964 -247.206 -180.307 -254.616 91.7964 -254.616 -520.277 GPRESSURE: 47673000 -292.743 -210.89 27.5213 -319.611 -139.157 -253.934 167.459 -119.214 -553.469 PRESSAVG: 47673000 22.7064 25.9638 37.015 25.9638 38.104 -27.7694 37.015 -27.7694 15.9742 GPRESSAVG: 47673000 21.557 27.2588 35.7862 24.1599 41.0999 -26.8646 37.099 -26.3863 16.027 TIMING: 47673000 CPU: 83317.1, 0.00931541/step Wall: 83317.1, 0.00931541/step, 6.02138 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47673000 1918.3479 10488.0177 6868.1012 84.0347 -81146.7802 489.3028 0.0000 0.0000 24397.1535 -36901.8225 310.0422 -61298.9759 -36714.8442 311.3693 -354.3797 -328.4563 352445.9808 25.5949 26.2280 PRESSURE: 47673500 -372.247 -205.009 36.5404 -205.009 102.995 -134.39 36.5404 -134.39 376.465 GPRESSURE: 47673500 -200.336 -427.212 -25.6774 -252.622 121.058 -118.237 175.51 5.00573 268.532 PRESSAVG: 47673500 21.0855 -35.3685 -6.84159 -35.3685 -18.8063 -76.9552 -6.84159 -76.9552 -13.6419 GPRESSAVG: 47673500 21.2657 -36.16 -8.64982 -35.2655 -18.0178 -79.0295 -8.05882 -79.9161 -14.4275 TIMING: 47673500 CPU: 83321.8, 0.00926737/step Wall: 83321.8, 0.00926737/step, 5.98904 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47673500 1952.5544 10455.9279 6909.5505 89.8397 -81666.9440 703.2781 0.0000 0.0000 24529.8739 -37025.9195 311.7288 -61555.7933 -36859.1677 310.4943 35.7375 63.0847 349972.0784 -3.7876 -3.7266 PRESSURE: 47674000 -8.72193 -90.0118 -209.315 -90.0118 55.7098 49.2967 -209.315 49.2967 632.899 GPRESSURE: 47674000 32.874 -20.3403 -115.472 -291.633 75.1245 80.3862 -217.586 30.281 647.239 PRESSAVG: 47674000 50.3449 -23.2516 -2.76841 -23.2516 2.55126 -1.86853 -2.76841 -1.86853 25.0488 GPRESSAVG: 47674000 49.4882 -20.7911 -0.163883 -24.6519 1.53317 -1.68256 -0.94147 -3.1249 27.3086 TIMING: 47674000 CPU: 83326.4, 0.00933546/step Wall: 83326.4, 0.00933546/step, 6.03174 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47674000 1963.6991 10485.5391 6900.5505 88.9529 -81599.7130 676.8815 0.0000 0.0000 24392.5798 -37091.5101 309.9841 -61484.0899 -36922.6817 309.7938 226.6288 251.7459 350352.5287 25.9816 26.1100 PRESSURE: 47674500 -546.863 83.5208 408.698 83.5208 -14.8765 -136.425 408.698 -136.425 -160.209 GPRESSURE: 47674500 -448.851 32.8976 297.905 -231.299 -68.0411 -147.843 159.432 -138.495 -214.082 PRESSAVG: 47674500 25.0445 39.615 39.9861 39.615 -63.4484 58.4803 39.9861 58.4803 -2.13223 GPRESSAVG: 47674500 24.3474 38.4217 39.3328 37.3042 -63.2825 58.8837 38.7619 57.503 -1.7631 TIMING: 47674500 CPU: 83331.1, 0.0092815/step Wall: 83331.1, 0.0092815/step, 5.99559 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47674500 1901.0480 10445.2700 6862.5191 105.6562 -81024.2656 376.6041 0.0000 0.0000 24215.0819 -37118.0862 307.7284 -61333.1681 -36952.4574 309.9627 -240.6496 -243.6583 352061.8589 -13.5120 -13.5661 LDB: ============= START OF LOAD BALANCING ============== 83333.5 LDB: ============== END OF LOAD BALANCING =============== 83333.5 LDB: =============== DONE WITH MIGRATION ================ 83333.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83333.9 LDB: Largest compute 1040 load 0.044085 is 13.5% of average load 0.327323 LDB: Average compute 0.011181 is 3.4% of average load 0.327323 LDB: TIME 83333.9 LOAD: AVG 0.327323 MAX 0.353389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83333.9 LOAD: AVG 0.327323 MAX 0.353389 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83333.9 LOAD: AVG 0.327323 MAX 0.344999 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83333.9 LDB: =============== DONE WITH MIGRATION ================ 83333.9 Info: useSync: 1 useProxySync: 0 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 -431.11 -115.536 -52.9498 -115.536 -251.418 183.291 -52.9498 183.291 48.0046 GPRESSURE: 47675000 -344.977 -33.9854 -68.2293 -87.1649 -285.244 171.227 90.6898 218.098 36.9356 PRESSAVG: 47675000 8.0861 -41.4049 -30.9928 -41.4049 50.2452 34.8063 -30.9928 34.8063 20.2621 GPRESSAVG: 47675000 7.75653 -41.5608 -32.5451 -41.4663 50.0582 35.9331 -30.397 34.0734 20.4307 TIMING: 47675000 CPU: 83335.7, 0.00925829/step Wall: 83335.7, 0.00925829/step, 5.97931 hours remaining, 3932.718750 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: 47675000 1969.5369 10436.7760 6807.8850 100.5071 -81217.5642 499.0535 0.0000 0.0000 24488.7912 -36915.0145 311.2067 -61403.8057 -36726.8149 310.6555 -211.5078 -197.7619 350780.0489 26.1978 26.0818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47675000 PRESSURE: 47675500 -50.8109 42.3455 -261.949 42.3455 -382.376 30.6838 -261.949 30.6838 126.682 GPRESSURE: 47675500 -149.754 83.4667 -99.1871 110.822 -274.421 -21.9226 -180.597 229.322 213.864 PRESSAVG: 47675500 -0.941379 50.3683 48.3758 50.3683 24.183 -25.2058 48.3758 -25.2058 25.088 GPRESSAVG: 47675500 -0.593544 49.2103 49.2135 50.8558 25.7756 -26.0102 49.4632 -24.7473 26.5972 TIMING: 47675500 CPU: 83340.4, 0.00930992/step Wall: 83340.4, 0.00930993/step, 6.01137 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47675500 1928.3553 10421.6738 6809.6734 97.0187 -81528.0560 749.0965 0.0000 0.0000 24357.3428 -37164.8955 309.5363 -61522.2384 -36981.9394 310.0383 -102.1683 -70.1034 350695.6640 16.1099 17.2597 PRESSURE: 47676000 -54.7412 -91.9038 141.567 -91.9038 -562.597 -42.7941 141.567 -42.7941 313.581 GPRESSURE: 47676000 -50.3775 -48.7128 208.953 -86.3532 -511.75 -18.0677 130.758 -126.906 311.406 PRESSAVG: 47676000 13.6624 -2.79938 12.7771 -2.79938 55.8797 -7.92834 12.7771 -7.92834 -4.97878 GPRESSAVG: 47676000 14.4525 -2.97439 12.1197 -3.58126 53.4723 -6.79806 12.7123 -7.97086 -6.252 TIMING: 47676000 CPU: 83345, 0.00929378/step Wall: 83345, 0.00929378/step, 5.99965 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47676000 1862.3072 10379.4828 6840.7214 90.0178 -81679.8951 747.0009 0.0000 0.0000 24383.3311 -37377.0340 309.8665 -61760.3650 -37201.5478 308.9686 -101.2524 -83.5741 351408.9814 21.5211 20.5576 LDB: ============= START OF LOAD BALANCING ============== 83348.4 LDB: ============== END OF LOAD BALANCING =============== 83348.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83348.4 LDB: ============= START OF LOAD BALANCING ============== 83348.8 LDB: Largest compute 3084 load 0.046595 is 14.1% of average load 0.331364 LDB: Average compute 0.011235 is 3.4% of average load 0.331364 LDB: TIME 83348.8 LOAD: AVG 0.331364 MAX 0.355985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83348.8 LOAD: AVG 0.331364 MAX 0.355985 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83348.8 LOAD: AVG 0.331364 MAX 0.34896 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83348.8 LDB: =============== DONE WITH MIGRATION ================ 83348.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47676500 -597.146 84.5868 -209.22 84.5868 -561.456 -213.408 -209.22 -213.408 -157.357 GPRESSURE: 47676500 -411.826 -40.9115 -286.569 69.167 -655.67 -346.495 -355.16 -32.8971 -195.376 PRESSAVG: 47676500 54.3982 13.6145 -34.2807 13.6145 -45.6523 -13.5837 -34.2807 -13.5837 18.9081 GPRESSAVG: 47676500 55.2409 11.6311 -34.2947 13.0788 -43.7523 -14.3207 -33.1439 -13.9677 18.2273 TIMING: 47676500 CPU: 83349.7, 0.00929565/step Wall: 83349.7, 0.00929565/step, 5.99957 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47676500 1973.1037 10521.3886 6846.2778 78.1199 -81735.0147 725.4611 0.0000 0.0000 24462.5037 -37128.1598 310.8727 -61590.6636 -36960.7566 309.2113 -438.6532 -420.9574 350608.5213 9.2180 9.9053 PRESSURE: 47677000 -607.814 179.704 116.227 179.704 -389.956 -74.204 116.227 -74.204 94.5597 GPRESSURE: 47677000 -661.21 234.685 207.638 224.075 -282.042 -101.262 14.0293 -188.754 42.4715 PRESSAVG: 47677000 -15.3484 15.9325 22.4461 15.9325 -55.4283 39.9202 22.4461 39.9202 10.5764 GPRESSAVG: 47677000 -14.3419 14.8483 22.6513 14.8477 -56.7299 39.0751 22.7549 40.9188 10.884 TIMING: 47677000 CPU: 83354.3, 0.00929401/step Wall: 83354.3, 0.00929401/step, 5.99722 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47677000 1942.6898 10482.3124 6877.6344 86.9909 -81436.9912 474.1330 0.0000 0.0000 24427.4661 -37145.7646 310.4274 -61573.2307 -36966.2521 309.7001 -301.0700 -300.2601 351337.8932 -20.0668 -20.0626 PRESSURE: 47677500 -485.044 -89.4943 -136.121 -89.4943 298.018 -354.57 -136.121 -354.57 -177.867 GPRESSURE: 47677500 -462.341 -88.2971 -202.337 -47.991 270.281 -311.854 31.8789 -230.972 -92.0035 PRESSAVG: 47677500 0.333366 -19.8389 -12.6838 -19.8389 26.1781 -0.865654 -12.6838 -0.865654 0.1531 GPRESSAVG: 47677500 0.0417757 -19.165 -14.58 -19.5245 25.5966 -0.153927 -11.7272 0.278368 0.94238 TIMING: 47677500 CPU: 83358.9, 0.00926988/step Wall: 83358.9, 0.00926988/step, 5.98036 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47677500 1927.1314 10397.9770 6868.6484 91.5115 -81364.2008 631.8793 0.0000 0.0000 24308.4350 -37138.6182 308.9148 -61447.0532 -36964.9601 310.7342 -121.6310 -94.6879 350092.3621 8.8882 8.8602 LDB: ============= START OF LOAD BALANCING ============== 83363.3 LDB: ============== END OF LOAD BALANCING =============== 83363.3 LDB: =============== DONE WITH MIGRATION ================ 83363.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83363.6 LDB: Largest compute 454 load 0.045282 is 13.8% of average load 0.328783 LDB: Average compute 0.011223 is 3.4% of average load 0.328783 LDB: TIME 83363.6 LOAD: AVG 0.328783 MAX 0.349383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83363.6 LOAD: AVG 0.328783 MAX 0.349383 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83363.6 LOAD: AVG 0.328783 MAX 0.346087 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83363.6 LDB: =============== DONE WITH MIGRATION ================ 83363.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47678000 261.357 -44.8435 -108.99 -44.8435 -231.629 13.0008 -108.99 13.0008 -171.122 GPRESSURE: 47678000 301.804 -111.058 -72.3374 5.47682 -188.169 -63.4946 41.0076 -57.5772 -172.046 PRESSAVG: 47678000 -4.24358 40.1051 -29.5365 40.1051 -51.7427 9.01198 -29.5365 9.01198 36.065 GPRESSAVG: 47678000 -3.18409 38.636 -28.8255 41.3367 -51.9374 9.68784 -30.0557 7.33966 36.3459 TIMING: 47678000 CPU: 83363.6, 0.00927036/step Wall: 83363.6, 0.00927036/step, 5.97938 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47678000 1937.0378 10422.3565 6921.2135 96.0518 -81360.9662 600.6748 0.0000 0.0000 24451.9807 -36931.6511 310.7390 -61383.6318 -36759.2479 310.3421 -47.1316 -19.4701 350261.6158 -6.6404 -6.2585 PRESSURE: 47678500 -739.663 116.682 66.9109 116.682 -21.7646 -234.509 66.9109 -234.509 -851.197 GPRESSURE: 47678500 -651.967 103.566 100.979 79.9365 -46.396 -132.21 26.4609 -2.16192 -878.688 PRESSAVG: 47678500 -15.7111 30.9731 -22.0148 30.9731 3.25462 27.8237 -22.0148 27.8237 -24.9364 GPRESSAVG: 47678500 -16.751 33.5941 -22.0741 30.6026 2.31114 27.2837 -22.8514 30.0952 -23.9557 TIMING: 47678500 CPU: 83368.2, 0.00929058/step Wall: 83368.2, 0.00929058/step, 5.99114 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47678500 1870.1876 10327.1754 6888.8516 96.3747 -81277.7382 458.9573 0.0000 0.0000 24647.1620 -36989.0295 313.2193 -61636.1916 -36800.5426 311.1452 -537.5415 -525.6839 351114.7066 -12.4643 -12.7985 PRESSURE: 47679000 -141.779 -68.3889 15.9142 -68.3889 -221.183 326.43 15.9142 326.43 490.913 GPRESSURE: 47679000 -208.91 -52.1852 90.769 -82.3173 -61.2148 352.401 105.101 365.482 475.196 PRESSAVG: 47679000 -30.4528 -92.4593 28.8938 -92.4593 49.071 35.5003 28.8938 35.5003 -4.89331 GPRESSAVG: 47679000 -30.253 -92.6974 27.9985 -92.2762 49.4816 37.0096 28.2616 34.3537 -6.67225 TIMING: 47679000 CPU: 83372.9, 0.00931104/step Wall: 83372.9, 0.00931104/step, 6.00303 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47679000 1963.5469 10288.7578 6844.8184 90.7428 -81529.2376 657.3648 0.0000 0.0000 24575.6765 -37108.3304 312.3109 -61684.0069 -36926.6347 310.4998 42.6506 68.3572 351537.3183 4.5750 4.1854 LDB: ============= START OF LOAD BALANCING ============== 83378.1 LDB: ============== END OF LOAD BALANCING =============== 83378.1 LDB: =============== DONE WITH MIGRATION ================ 83378.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83378.5 LDB: Largest compute 3084 load 0.043646 is 13.2% of average load 0.330733 LDB: Average compute 0.011223 is 3.4% of average load 0.330733 LDB: TIME 83378.5 LOAD: AVG 0.330733 MAX 0.356256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83378.5 LOAD: AVG 0.330733 MAX 0.356256 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83378.5 LOAD: AVG 0.330733 MAX 0.348577 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83378.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83378.5 PRESSURE: 47679500 -297.165 219.211 93.033 219.211 87.8648 -236.369 93.033 -236.369 -161.559 GPRESSURE: 47679500 -225.871 121.396 201.823 66.3321 72.0333 7.8354 28.2096 -170.648 -172.69 PRESSAVG: 47679500 -9.34772 -25.7748 -57.1214 -25.7748 39.7053 27.5273 -57.1214 27.5273 -37.3443 GPRESSAVG: 47679500 -9.17825 -25.7881 -57.1009 -24.6789 38.9542 28.298 -55.5304 28.1384 -37.144 TIMING: 47679500 CPU: 83377.6, 0.00933335/step Wall: 83377.6, 0.00933335/step, 6.01612 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47679500 1924.8944 10459.0672 6793.4278 98.7087 -81502.1394 692.7688 0.0000 0.0000 24280.6441 -37252.6284 308.5616 -61533.2725 -37075.6939 310.1710 -123.6197 -108.8425 351103.5196 -2.3289 -2.4560 WRITING COORDINATES TO DCD FILE AT STEP 47680000 WRITING COORDINATES TO RESTART FILE AT STEP 47680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47680000 -292.994 150.076 124.239 150.076 233.946 246.852 124.239 246.852 -64.448 GPRESSURE: 47680000 -283.211 75.6574 145.522 -48.8991 286.401 224.718 50.4919 162.178 -63.2494 PRESSAVG: 47680000 -11.3692 47.9299 12.3519 47.9299 3.75321 -15.9153 12.3519 -15.9153 1.93031 GPRESSAVG: 47680000 -10.9888 46.1812 10.8448 50.0659 4.74888 -16.3541 12.9631 -17.5802 1.57692 TIMING: 47680000 CPU: 83382.2, 0.0093485/step Wall: 83382.2, 0.0093485/step, 6.02459 hours remaining, 3932.718750 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: 47680000 1952.1696 10275.9990 6834.5330 85.0546 -81666.2159 665.1389 0.0000 0.0000 24571.8201 -37281.5006 312.2619 -61853.3207 -37096.7337 308.9594 -41.1651 -20.0200 349593.9671 -1.8952 -1.5543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47680000 PRESSURE: 47680500 173.962 54.1422 84.0309 54.1422 -599.857 -291.498 84.0309 -291.498 146.618 GPRESSURE: 47680500 201.632 57.6254 302.025 17.0831 -570.178 -199.556 40.4196 -174.12 170.863 PRESSAVG: 47680500 10.666 35.4237 24.0941 35.4237 115.842 -32.4951 24.0941 -32.4951 3.49342 GPRESSAVG: 47680500 9.47102 35.1459 24.114 35.4656 115.813 -34.0406 22.1323 -29.6914 2.09307 TIMING: 47680500 CPU: 83386.9, 0.00926418/step Wall: 83386.9, 0.00926418/step, 5.96896 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47680500 1901.4640 10504.6730 6848.1266 93.6542 -81619.3601 597.8861 0.0000 0.0000 24306.6833 -37366.8727 308.8925 -61673.5561 -37195.4393 309.8431 -93.0922 -65.8944 349712.9421 43.3337 42.4589 LDB: ============= START OF LOAD BALANCING ============== 83393 LDB: ============== END OF LOAD BALANCING =============== 83393 LDB: =============== DONE WITH MIGRATION ================ 83393 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83393.4 LDB: Largest compute 3084 load 0.047188 is 14.3% of average load 0.329715 LDB: Average compute 0.011219 is 3.4% of average load 0.329715 LDB: TIME 83393.4 LOAD: AVG 0.329715 MAX 0.349348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83393.4 LOAD: AVG 0.329715 MAX 0.349348 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83393.4 LOAD: AVG 0.329715 MAX 0.347566 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83393.4 LDB: =============== DONE WITH MIGRATION ================ 83393.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47681000 131.194 193.433 -265.242 193.433 -628.16 -248.156 -265.242 -248.156 116.771 GPRESSURE: 47681000 -15.8995 279.396 -326.159 255.795 -535.997 -220.916 -127.922 -378.797 194.084 PRESSAVG: 47681000 1.28859 -52.7107 -46.5729 -52.7107 -5.21092 20.6687 -46.5729 20.6687 2.66359 GPRESSAVG: 47681000 0.590011 -50.4311 -46.553 -54.0038 -3.99879 18.9551 -44.6165 21.0951 1.47504 TIMING: 47681000 CPU: 83391.5, 0.00929924/step Wall: 83391.5, 0.00929924/step, 5.99026 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47681000 1910.6249 10415.7283 6907.5381 102.2109 -81651.7564 540.4145 0.0000 0.0000 24310.9009 -37464.3390 308.9461 -61775.2399 -37291.4967 308.1763 -126.7315 -119.2709 349562.9021 -0.4196 -0.6446 PRESSURE: 47681500 918.979 -4.07706 -243.749 -4.07706 540.343 5.71745 -243.749 5.71745 -116.417 GPRESSURE: 47681500 888.081 59.3071 -329.887 57.4621 466.23 -41.1788 -82.4226 -9.2032 22.9431 PRESSAVG: 47681500 57.2454 -52.7433 -2.19037 -52.7433 -81.3444 -34.8081 -2.19037 -34.8081 -1.41622 GPRESSAVG: 47681500 57.286 -50.4967 -3.56543 -51.0687 -81.2935 -34.3542 -3.43359 -35.4746 -1.41493 TIMING: 47681500 CPU: 83396.2, 0.00929922/step Wall: 83396.2, 0.00929922/step, 5.98895 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47681500 1917.5967 10499.3719 6838.4319 94.2903 -81801.0317 783.0051 0.0000 0.0000 24585.1468 -37083.1890 312.4312 -61668.3359 -36901.1479 309.8927 447.6347 459.0846 348604.1182 -8.5051 -8.4742 PRESSURE: 47682000 533.821 -187.834 -87.5798 -187.834 592.368 -102.044 -87.5798 -102.044 353.328 GPRESSURE: 47682000 508.094 -144.33 -105.552 -64.216 512.865 -156.749 -200.071 -80.6391 485.577 PRESSAVG: 47682000 61.8543 -39.464 -7.11414 -39.464 -75.7788 3.82014 -7.11414 3.82014 2.36788 GPRESSAVG: 47682000 60.2664 -41.0526 -7.20749 -39.6356 -75.984 2.53498 -6.38938 5.80504 1.09647 TIMING: 47682000 CPU: 83400.8, 0.009326/step Wall: 83400.8, 0.009326/step, 6.00491 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47682000 1909.9172 10536.7858 6835.3222 93.1382 -81466.2555 906.1652 0.0000 0.0000 24263.3979 -36921.5291 308.3424 -61184.9270 -36743.2685 311.4530 493.1725 502.1788 350576.9447 -3.8522 -4.8737 PRESSURE: 47682500 312.634 -238.834 234.107 -238.834 -432.552 -209.148 234.107 -209.148 -297.366 GPRESSURE: 47682500 201.643 -92.4722 301.845 -157.942 -366.276 -108.852 -80.2088 -254.304 -195.76 PRESSAVG: 47682500 35.5958 -17.4459 33.3922 -17.4459 -69.24 -35.8314 33.3922 -35.8314 4.9253 GPRESSAVG: 47682500 35.9935 -16.4278 35.813 -17.4658 -69.0551 -36.3913 33.5626 -36.3239 5.14304 TIMING: 47682500 CPU: 83405.5, 0.00930297/step Wall: 83405.5, 0.00930297/step, 5.98879 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47682500 1913.6191 10543.1595 6807.9858 96.3864 -81445.7396 507.4376 0.0000 0.0000 24462.6686 -37114.4826 310.8748 -61577.1512 -36944.4995 310.7887 -139.0949 -120.1311 349418.8181 -9.5730 -9.3062 LDB: ============= START OF LOAD BALANCING ============== 83407.9 LDB: ============== END OF LOAD BALANCING =============== 83407.9 LDB: =============== DONE WITH MIGRATION ================ 83407.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83408.3 LDB: Largest compute 3084 load 0.044003 is 13.3% of average load 0.329960 LDB: Average compute 0.011256 is 3.4% of average load 0.329960 LDB: TIME 83408.3 LOAD: AVG 0.32996 MAX 0.356995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83408.3 LOAD: AVG 0.32996 MAX 0.356995 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83408.3 LOAD: AVG 0.32996 MAX 0.347786 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83408.3 LDB: =============== DONE WITH MIGRATION ================ 83408.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47683000 -269.169 164.514 112.411 164.514 90.8419 207.99 112.411 207.99 444.727 GPRESSURE: 47683000 -204.957 -109.667 129.519 104.513 105.355 191.629 -79.7231 275.335 439.112 PRESSAVG: 47683000 -3.80111 10.0183 -29.8311 10.0183 -47.9083 -64.5259 -29.8311 -64.5259 16.2273 GPRESSAVG: 47683000 -1.21885 8.6912 -31.4281 8.29506 -47.9125 -63.4434 -28.8823 -62.4635 14.9727 TIMING: 47683000 CPU: 83410.1, 0.00932134/step Wall: 83410.1, 0.00932134/step, 5.99932 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47683000 1891.3397 10423.8683 6887.7765 97.8251 -81546.7818 791.4161 0.0000 0.0000 24482.5895 -36971.9665 311.1279 -61454.5560 -36793.9503 310.4981 88.7998 113.1700 350598.3388 -11.8273 -11.3862 PRESSURE: 47683500 670.014 -163.118 164.088 -163.118 102.319 -130.851 164.088 -130.851 29.767 GPRESSURE: 47683500 534.316 -294.811 -65.9903 -115.403 256.594 15.4073 300.935 -211.079 18.9741 PRESSAVG: 47683500 59.1899 39.9171 42.7363 39.9171 -34.6163 43.6622 42.7363 43.6622 20.5707 GPRESSAVG: 47683500 59.9475 40.5921 42.5083 39.8108 -34.7378 44.7088 43.9845 43.1376 21.1875 TIMING: 47683500 CPU: 83414.8, 0.00933599/step Wall: 83414.8, 0.00933599/step, 6.00745 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47683500 1812.8797 10493.1251 6890.0485 89.9077 -81474.8432 562.2360 0.0000 0.0000 24416.0056 -37210.6405 310.2818 -61626.6461 -37027.0947 311.3589 267.3666 269.9615 349589.0904 15.0481 15.4657 PRESSURE: 47684000 70.0703 111.214 -88.7843 111.214 846.059 -37.306 -88.7843 -37.306 25.8591 GPRESSURE: 47684000 93.207 29.1783 -79.3782 98.3554 804.736 -79.8242 97.6971 -34.4936 54.1358 PRESSAVG: 47684000 -42.2838 -6.42921 13.0107 -6.42921 44.5156 8.9519 13.0107 8.9519 25.4297 GPRESSAVG: 47684000 -43.3265 -5.90777 12.3251 -5.22751 44.6335 8.53089 13.777 10.5902 24.9318 TIMING: 47684000 CPU: 83419.5, 0.00935918/step Wall: 83419.5, 0.00935918/step, 6.02107 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47684000 1924.8262 10454.7723 6785.4126 83.5082 -81410.1470 572.7718 0.0000 0.0000 24405.0248 -37183.8311 310.1422 -61588.8559 -36996.7235 309.8582 313.9961 317.3597 349902.4991 9.2205 8.7463 LDB: ============= START OF LOAD BALANCING ============== 83422.9 LDB: ============== END OF LOAD BALANCING =============== 83422.9 LDB: =============== DONE WITH MIGRATION ================ 83422.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83423.2 LDB: Largest compute 3084 load 0.044932 is 13.7% of average load 0.328336 LDB: Average compute 0.011190 is 3.4% of average load 0.328336 LDB: TIME 83423.2 LOAD: AVG 0.328336 MAX 0.353811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83423.2 LOAD: AVG 0.328336 MAX 0.353811 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83423.3 LOAD: AVG 0.328336 MAX 0.346091 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83423.3 LDB: =============== DONE WITH MIGRATION ================ 83423.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47684500 -93.3028 -47.0415 -36.6305 -47.0415 -385.804 -203.903 -36.6305 -203.903 -183.144 GPRESSURE: 47684500 -153.827 86.384 10.8837 -74.6977 -351.154 -79.5096 -39.5161 7.21254 -75.9877 PRESSAVG: 47684500 -38.1166 4.06012 -30.2426 4.06012 16.4424 -11.2221 -30.2426 -11.2221 19.5103 GPRESSAVG: 47684500 -38.2926 3.11548 -29.6669 4.64208 14.9914 -9.37882 -33.3994 -11.0751 19.7567 TIMING: 47684500 CPU: 83424.2, 0.00935551/step Wall: 83424.2, 0.00935551/step, 6.01741 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47684500 1942.5212 10383.9661 6824.9895 86.9928 -81537.6282 737.2783 0.0000 0.0000 24467.9555 -37093.9247 310.9420 -61561.8803 -36916.0409 309.8956 -220.7504 -193.6564 351769.4739 -0.7213 -1.1815 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 -369.279 185.9 -85.9806 185.9 30.8439 37.7848 -85.9806 37.7848 193.166 GPRESSURE: 47685000 -399.158 -31.0758 -104.297 256.563 53.2485 22.1322 33.8878 -90.3511 227.124 PRESSAVG: 47685000 -23.5239 2.4676 -74.3897 2.4676 38.716 77.9163 -74.3897 77.9163 0.174232 GPRESSAVG: 47685000 -24.7054 1.9729 -75.5573 1.80717 37.2528 77.0836 -75.5861 80.5183 -0.299961 TIMING: 47685000 CPU: 83428.8, 0.00936171/step Wall: 83428.8, 0.00936171/step, 6.0201 hours remaining, 3932.718750 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: 47685000 1930.0641 10536.6428 6919.4733 90.3422 -81665.3961 813.0163 0.0000 0.0000 24267.0615 -37108.7959 308.3890 -61375.8574 -36938.2790 310.0079 -48.4232 -39.5950 350519.9780 5.1221 4.0825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47685000 PRESSURE: 47685500 12.9242 -78.9285 -39.4689 -78.9285 -441.881 -2.26113 -39.4689 -2.26113 -206.974 GPRESSURE: 47685500 -46.5822 -234.46 113.778 -4.94493 -398.262 -11.3312 -198.557 -203.405 -149.146 PRESSAVG: 47685500 -90.9715 -14.659 13.8168 -14.659 92.7739 36.9846 13.8168 36.9846 21.7904 GPRESSAVG: 47685500 -90.6475 -17.2105 12.4157 -14.6992 90.9469 36.4402 15.3562 36.8423 22.8612 TIMING: 47685500 CPU: 83433.5, 0.00932295/step Wall: 83433.5, 0.00932295/step, 5.99388 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47685500 1902.2399 10429.2040 6810.4938 80.1464 -81291.8327 509.8421 0.0000 0.0000 24547.3599 -37012.5465 311.9510 -61559.9064 -36831.0279 311.1270 -211.9770 -197.9969 350446.4037 7.8643 7.7202 LDB: ============= START OF LOAD BALANCING ============== 83437.8 LDB: ============== END OF LOAD BALANCING =============== 83437.8 LDB: =============== DONE WITH MIGRATION ================ 83437.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83438.2 LDB: Largest compute 3084 load 0.045610 is 13.9% of average load 0.328980 LDB: Average compute 0.011226 is 3.4% of average load 0.328980 LDB: TIME 83438.2 LOAD: AVG 0.32898 MAX 0.35724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83438.2 LOAD: AVG 0.32898 MAX 0.35724 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83438.2 LOAD: AVG 0.32898 MAX 0.346797 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83438.2 LDB: =============== DONE WITH MIGRATION ================ 83438.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47686000 -326.869 -218.31 -92.2826 -218.31 -297.38 11.4934 -92.2826 11.4934 60.3425 GPRESSURE: 47686000 -288.805 -208.557 -60.6454 -206.111 -333.479 -21.2565 -179.21 46.1844 134.303 PRESSAVG: 47686000 16.2895 -33.4769 -51.5591 -33.4769 -36.4955 49.2955 -51.5591 49.2955 9.41399 GPRESSAVG: 47686000 15.4006 -32.6096 -50.9482 -33.9642 -37.1318 50.9443 -51.606 48.995 9.5889 TIMING: 47686000 CPU: 83438.2, 0.00932499/step Wall: 83438.2, 0.00932499/step, 5.9939 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47686000 1951.8047 10282.4788 6805.6270 90.9393 -81046.7087 425.6684 0.0000 0.0000 24349.8833 -37140.3071 309.4415 -61490.1905 -36960.2030 310.6642 -187.9689 -162.6606 350211.0487 -3.5973 -4.0474 PRESSURE: 47686500 -195.838 -26.7784 -41.2709 -26.7784 -81.1101 110.524 -41.2709 110.524 -167.254 GPRESSURE: 47686500 -170.713 188.286 -99.5572 -18.7481 11.1428 73.8893 15.9845 163.294 -185.262 PRESSAVG: 47686500 28.44 14.5566 -79.2787 14.5566 2.76015 -5.17405 -79.2787 -5.17405 1.7637 GPRESSAVG: 47686500 28.2914 14.9288 -78.4725 14.9446 4.21113 -5.08898 -77.9232 -4.60563 0.495825 TIMING: 47686500 CPU: 83442.8, 0.009305/step Wall: 83442.8, 0.009305/step, 5.97975 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47686500 1850.2089 10488.6091 6879.6285 84.0933 -81330.3457 524.5242 0.0000 0.0000 24486.8262 -37016.4555 311.1818 -61503.2816 -36836.7582 311.0150 -148.0674 -114.9441 348679.3068 10.9879 10.9995 PRESSURE: 47687000 -95.0495 266.346 -158.997 266.346 123.94 -156.156 -158.997 -156.156 239.209 GPRESSURE: 47687000 -97.6244 248.158 -42.924 183.358 195.118 -247.116 -294.333 80.8838 228.567 PRESSAVG: 47687000 -19.0255 -34.1295 -14.4614 -34.1295 50.1429 -17.8188 -14.4614 -17.8188 7.24534 GPRESSAVG: 47687000 -18.0829 -34.969 -13.8802 -35.1775 50.4218 -19.1449 -15.5426 -18.5413 9.76314 TIMING: 47687000 CPU: 83447.5, 0.00933227/step Wall: 83447.5, 0.00933227/step, 5.99598 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47687000 1941.6331 10363.5104 6847.0096 85.0977 -81570.8366 687.4399 0.0000 0.0000 24427.1560 -37218.9900 310.4235 -61646.1460 -37043.8819 310.5684 89.3664 108.6870 349507.1073 12.7876 14.0340 LDB: ============= START OF LOAD BALANCING ============== 83452.7 LDB: ============== END OF LOAD BALANCING =============== 83452.7 LDB: =============== DONE WITH MIGRATION ================ 83452.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83453.1 LDB: Largest compute 3084 load 0.043528 is 13.2% of average load 0.329343 LDB: Average compute 0.011244 is 3.4% of average load 0.329343 LDB: TIME 83453.1 LOAD: AVG 0.329343 MAX 0.362194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83453.1 LOAD: AVG 0.329343 MAX 0.362194 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83453.1 LOAD: AVG 0.329343 MAX 0.347139 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83453.1 LDB: =============== DONE WITH MIGRATION ================ 83453.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47687500 232.04 -20.6228 128.633 -20.6228 -514.164 179.047 128.633 179.047 -202.759 GPRESSURE: 47687500 70.0081 65.8084 134.109 113.613 -276.294 329.361 96.2549 133.623 -243.582 PRESSAVG: 47687500 2.31824 8.95007 27.3963 8.95007 -15.4445 -2.77082 27.3963 -2.77082 -8.0859 GPRESSAVG: 47687500 2.86427 7.59207 27.7293 9.55 -16.3058 -1.8276 25.1785 -3.66127 -6.43658 TIMING: 47687500 CPU: 83452.1, 0.00930647/step Wall: 83452.1, 0.00930647/step, 5.97812 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47687500 1899.9201 10418.7551 6887.3356 86.8853 -81375.6180 556.0786 0.0000 0.0000 24462.0278 -37064.6155 310.8666 -61526.6433 -36889.9437 310.8131 -161.6276 -149.9558 350615.6043 -7.0707 -6.6260 PRESSURE: 47688000 224.659 259.019 235.845 259.019 613.677 -141.447 235.845 -141.447 288.296 GPRESSURE: 47688000 236.59 125.947 132.276 345.105 666.407 -147.254 131.241 -86.6805 346.289 PRESSAVG: 47688000 -26.7986 -25.842 33.4672 -25.842 10.3813 -2.36208 33.4672 -2.36208 -2.06209 GPRESSAVG: 47688000 -27.8735 -26.5195 32.582 -26.7394 10.0716 -0.372827 33.2514 -3.78917 -1.68417 TIMING: 47688000 CPU: 83456.8, 0.00928891/step Wall: 83456.8, 0.00928891/step, 5.96554 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47688000 1917.7842 10542.9780 6870.2036 80.7316 -81557.0523 787.0400 0.0000 0.0000 24420.6344 -36937.6805 310.3406 -61358.3149 -36768.2647 311.0058 375.5436 416.4288 349965.0355 -6.1598 -6.4954 PRESSURE: 47688500 52.5072 207.784 585.236 207.784 -34.3413 -90.5211 585.236 -90.5211 275.493 GPRESSURE: 47688500 283.577 292.146 691.213 399.298 -201.121 -118.589 417.18 -172.201 252.909 PRESSAVG: 47688500 59.624 -5.89639 -52.0635 -5.89639 -80.6892 -34.9953 -52.0635 -34.9953 -4.42469 GPRESSAVG: 47688500 59.2729 -5.80986 -49.7933 -4.0267 -80.0311 -34.6107 -50.7446 -35.8645 -3.98095 TIMING: 47688500 CPU: 83461.5, 0.00937381/step Wall: 83461.5, 0.00937381/step, 6.01877 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47688500 1879.4193 10506.3854 6871.3416 92.6518 -81607.0639 625.9370 0.0000 0.0000 24414.9009 -37216.4279 310.2677 -61631.3288 -37036.6613 310.8152 97.8864 111.7888 349165.2304 -8.4967 -8.2464 LDB: ============= START OF LOAD BALANCING ============== 83467.6 LDB: ============== END OF LOAD BALANCING =============== 83467.6 LDB: =============== DONE WITH MIGRATION ================ 83467.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83468 LDB: Largest compute 454 load 0.044252 is 13.4% of average load 0.329037 LDB: Average compute 0.011244 is 3.4% of average load 0.329037 LDB: TIME 83468 LOAD: AVG 0.329037 MAX 0.357055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83468 LOAD: AVG 0.329037 MAX 0.357055 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83468 LOAD: AVG 0.329037 MAX 0.346905 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83468 LDB: =============== DONE WITH MIGRATION ================ 83468 Info: useSync: 1 useProxySync: 0 PRESSURE: 47689000 150.585 158.521 -467.072 158.521 -20.0279 -716.263 -467.072 -716.263 -292.673 GPRESSURE: 47689000 107.012 157.305 -452.816 62.7543 85.6836 -729.868 -457.284 -630.397 -277.605 PRESSAVG: 47689000 -28.8012 10.7982 -32.7233 10.7982 -7.76773 15.3415 -32.7233 15.3415 13.7847 GPRESSAVG: 47689000 -27.1209 8.96876 -32.4276 9.19093 -5.99461 13.4885 -30.8745 15.1589 13.1794 TIMING: 47689000 CPU: 83466.1, 0.00928813/step Wall: 83466.1, 0.00928813/step, 5.96246 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47689000 1884.0263 10531.6162 6866.5126 93.8162 -81491.9951 582.3692 0.0000 0.0000 24399.6056 -37134.0490 310.0734 -61533.6546 -36946.4301 310.5896 -54.0388 -28.3032 349573.4570 -7.5948 -6.6454 PRESSURE: 47689500 56.5957 -85.7486 -472.709 -85.7486 -225.468 -472.889 -472.709 -472.889 -166.563 GPRESSURE: 47689500 90.0936 -293.16 -324.766 64.6963 -255.923 -483.688 -373.168 -499.663 -145.264 PRESSAVG: 47689500 6.41346 -25.8432 2.86126 -25.8432 -17.9588 13.7383 2.86126 13.7383 28.037 GPRESSAVG: 47689500 6.55726 -23.7874 2.28296 -25.9241 -16.3605 15.1262 3.3459 12.1738 28.052 TIMING: 47689500 CPU: 83470.8, 0.00931121/step Wall: 83470.8, 0.00931121/step, 5.97599 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47689500 1918.5567 10675.6897 6813.5865 82.5886 -81725.4943 678.1887 0.0000 0.0000 24358.0225 -37198.8616 309.5449 -61556.8841 -37019.0943 310.4788 -111.8118 -103.6979 349818.3405 5.4972 6.0829 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 196.766 79.0645 52.351 79.0645 -464.452 -89.441 52.351 -89.441 208.858 GPRESSURE: 47690000 171.659 75.7786 49.8023 150.22 -469.858 -181.214 -168.657 -119.96 275.923 PRESSAVG: 47690000 15.211 -11.0175 33.5992 -11.0175 -54.4298 -58.5637 33.5992 -58.5637 -2.97894 GPRESSAVG: 47690000 15.0591 -10.0258 32.7728 -9.9989 -53.9959 -58.0024 32.9102 -55.8824 -4.41828 TIMING: 47690000 CPU: 83475.4, 0.00931576/step Wall: 83475.4, 0.00931576/step, 5.97761 hours remaining, 3932.718750 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: 47690000 1935.0167 10456.7202 6862.3955 96.9309 -81532.0915 699.0358 0.0000 0.0000 24287.6676 -37194.3247 308.6508 -61481.9923 -37022.5009 309.5674 -19.6094 -7.4253 351170.4134 -14.0659 -14.4517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47690000 PRESSURE: 47690500 211.669 -100.962 119.955 -100.962 -136.493 -238.071 119.955 -238.071 507.617 GPRESSURE: 47690500 297.397 -162.538 104.732 -140.78 -168.711 -340.397 111.893 -96.9248 469.014 PRESSAVG: 47690500 50.9774 42.6598 25.6188 42.6598 -9.63295 -69.4669 25.6188 -69.4669 -2.79684 GPRESSAVG: 47690500 50.9545 42.0898 25.9903 42.6363 -9.52744 -69.9812 26.5552 -70.207 -3.05529 TIMING: 47690500 CPU: 83480.1, 0.00929505/step Wall: 83480.1, 0.00929505/step, 5.96303 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47690500 1857.7551 10396.1588 6881.8206 97.5646 -81443.6710 586.1509 0.0000 0.0000 24517.5876 -37106.6334 311.5727 -61624.2210 -36927.4892 309.6992 194.2645 199.2334 349774.3232 12.8492 12.7906 LDB: ============= START OF LOAD BALANCING ============== 83482.5 LDB: ============== END OF LOAD BALANCING =============== 83482.5 LDB: =============== DONE WITH MIGRATION ================ 83482.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83482.9 LDB: Largest compute 454 load 0.045280 is 13.8% of average load 0.329072 LDB: Average compute 0.011232 is 3.4% of average load 0.329072 LDB: TIME 83482.9 LOAD: AVG 0.329072 MAX 0.354338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83482.9 LOAD: AVG 0.329072 MAX 0.354338 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83482.9 LOAD: AVG 0.329072 MAX 0.346506 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83482.9 LDB: =============== DONE WITH MIGRATION ================ 83482.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47691000 -199.14 424.398 -106.285 424.398 -134.451 114.489 -106.285 114.489 585.606 GPRESSURE: 47691000 -207.081 279.099 -26.147 145.338 -87.9996 68.1407 -81.7236 -39.0391 583.171 PRESSAVG: 47691000 2.63133 12.5972 -33.5065 12.5972 -32.6037 -42.4027 -33.5065 -42.4027 19.864 GPRESSAVG: 47691000 6.02651 13.4213 -33.6697 12.2936 -34.5511 -42.8712 -34.9474 -45.1304 19.8348 TIMING: 47691000 CPU: 83484.7, 0.00932707/step Wall: 83484.7, 0.00932707/step, 5.98228 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47691000 1864.7176 10564.6911 6900.6061 84.3788 -81419.6573 676.7380 0.0000 0.0000 24546.9203 -36781.6054 311.9455 -61328.5257 -36606.2875 311.0990 84.0048 96.0303 351056.2706 -3.3695 -2.8966 PRESSURE: 47691500 82.939 -67.6751 -268.525 -67.6751 -153.922 119.202 -268.525 119.202 37.9403 GPRESSURE: 47691500 83.3204 43.7879 -214.416 -46.3704 -24.1206 40.9894 -211.937 -84.6406 -3.40279 PRESSAVG: 47691500 21.6026 31.8638 45.4231 31.8638 12.2721 -15.9247 45.4231 -15.9247 37.3198 GPRESSAVG: 47691500 21.0196 31.8628 44.8278 32.9321 12.8994 -18.768 45.2016 -15.2658 38.2941 TIMING: 47691500 CPU: 83489.4, 0.00930384/step Wall: 83489.4, 0.00930384/step, 5.96609 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47691500 1883.7007 10336.0458 6844.1536 97.1895 -81707.1338 649.6758 0.0000 0.0000 24459.1216 -37437.2469 310.8297 -61896.3685 -37249.5317 310.1357 -11.0142 18.5990 350377.6680 23.7315 24.0710 PRESSURE: 47692000 27.1798 121.31 -307.273 121.31 -54.8404 184.752 -307.273 184.752 28.8255 GPRESSURE: 47692000 75.9367 55.0572 -317.516 258.607 -200.424 93.9064 -359.838 97.0824 176.459 PRESSAVG: 47692000 -17.8863 8.03976 -32.3978 8.03976 3.55528 45.5861 -32.3978 45.5861 11.1445 GPRESSAVG: 47692000 -18.5474 6.85164 -33.1733 9.03657 1.9385 44.4601 -31.9238 46.187 10.3921 TIMING: 47692000 CPU: 83494, 0.00931181/step Wall: 83494, 0.00931181/step, 5.9699 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47692000 1877.0664 10416.6815 6894.7662 103.2829 -81245.8372 492.4131 0.0000 0.0000 24308.2124 -37153.4146 308.9119 -61461.6271 -36977.1867 308.1952 0.3883 17.3241 350747.1636 -1.0622 -2.0723 LDB: ============= START OF LOAD BALANCING ============== 83497.4 LDB: ============== END OF LOAD BALANCING =============== 83497.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83497.4 LDB: ============= START OF LOAD BALANCING ============== 83497.8 LDB: Largest compute 3084 load 0.044927 is 13.7% of average load 0.327301 LDB: Average compute 0.011200 is 3.4% of average load 0.327301 LDB: TIME 83497.8 LOAD: AVG 0.327301 MAX 0.352908 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83497.8 LOAD: AVG 0.327301 MAX 0.352908 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83497.8 LOAD: AVG 0.327301 MAX 0.344574 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83497.8 LDB: =============== DONE WITH MIGRATION ================ 83497.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47692500 505.378 -124.857 575.824 -124.857 -546.953 -258.035 575.824 -258.035 -82.9123 GPRESSURE: 47692500 504.146 -65.9812 523.116 -25.3822 -535.552 -279.582 364.976 -121.843 -80.9707 PRESSAVG: 47692500 32.0263 -7.88056 -36.9037 -7.88056 -10.0319 -37.5329 -36.9037 -37.5329 13.4985 GPRESSAVG: 47692500 32.5331 -6.03778 -37.3112 -6.12946 -10.7712 -36.4433 -36.2061 -38.8243 11.8802 TIMING: 47692500 CPU: 83498.7, 0.00929467/step Wall: 83498.7, 0.00929467/step, 5.95763 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47692500 1921.0183 10504.7986 6833.7143 90.6758 -81184.2941 607.1429 0.0000 0.0000 24173.3650 -37053.5791 307.1983 -61226.9441 -36874.2766 309.4838 -41.4956 -37.4589 351508.4306 11.8310 11.2141 PRESSURE: 47693000 69.3625 173.309 -59.2374 173.309 165.372 160.026 -59.2374 160.026 578.505 GPRESSURE: 47693000 157.484 113.696 10.2185 129.133 177.645 118.475 -99.6383 84.4404 567.444 PRESSAVG: 47693000 77.1077 -45.5892 24.7 -45.5892 -42.184 0.530632 24.7 0.530632 33.0052 GPRESSAVG: 47693000 75.108 -47.1686 25.8257 -44.0266 -43.1889 -0.884431 26.6463 0.496661 33.5766 TIMING: 47693000 CPU: 83503.3, 0.00931488/step Wall: 83503.3, 0.00931488/step, 5.96929 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47693000 1967.0250 10486.5747 6851.3700 86.3609 -81471.1149 695.3809 0.0000 0.0000 24440.9438 -36943.4596 310.5987 -61384.4034 -36774.1226 310.1493 271.0797 300.8578 351385.5119 22.6430 21.8319 PRESSURE: 47693500 669.181 82.1923 -259.034 82.1923 567.515 -179.559 -259.034 -179.559 -58.5192 GPRESSURE: 47693500 654.135 -72.9338 -240.11 82.3259 706.932 -140.481 -204.922 -259.589 -143.125 PRESSAVG: 47693500 14.1708 11.6545 57.8295 11.6545 -1.02194 10.4728 57.8295 10.4728 -6.78635 GPRESSAVG: 47693500 12.4969 9.14029 55.7021 12.2081 -0.155656 10.4316 57.002 11.8601 -5.57035 TIMING: 47693500 CPU: 83508, 0.00935706/step Wall: 83508, 0.00935706/step, 5.99502 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47693500 1900.3956 10489.5751 6853.2205 91.0901 -81391.9817 840.4741 0.0000 0.0000 24329.4657 -36887.7605 309.1820 -61217.2263 -36714.5171 310.4612 392.7256 405.9808 351047.3261 2.1208 2.2570 LDB: ============= START OF LOAD BALANCING ============== 83512.3 LDB: ============== END OF LOAD BALANCING =============== 83512.3 LDB: =============== DONE WITH MIGRATION ================ 83512.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83512.7 LDB: Largest compute 732 load 0.042684 is 13.0% of average load 0.328917 LDB: Average compute 0.011178 is 3.4% of average load 0.328917 LDB: TIME 83512.7 LOAD: AVG 0.328917 MAX 0.362585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83512.7 LOAD: AVG 0.328917 MAX 0.362585 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83512.7 LOAD: AVG 0.328917 MAX 0.345817 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83512.7 LDB: =============== DONE WITH MIGRATION ================ 83512.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47694000 139.418 47.3042 -256.365 47.3042 -141.843 404.607 -256.365 404.607 -200.662 GPRESSURE: 47694000 116.609 64.7599 -207.594 -42.8268 -72.9182 270.08 -231.902 456.637 -213.056 PRESSAVG: 47694000 8.98608 73.3519 60.5035 73.3519 -17.4914 0.47407 60.5035 0.47407 21.5871 GPRESSAVG: 47694000 9.35247 76.9283 59.1486 71.62 -17.5358 -0.853622 61.0937 -1.66582 22.1456 TIMING: 47694000 CPU: 83512.7, 0.00934234/step Wall: 83512.7, 0.00934234/step, 5.98429 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47694000 1917.7550 10361.0643 6881.8879 88.1801 -81280.3141 642.9825 0.0000 0.0000 24680.8114 -36707.6328 313.6470 -61388.4442 -36511.4132 311.2695 -67.6960 -56.4550 350673.2006 4.3606 4.6541 PRESSURE: 47694500 -131.704 -34.0662 180.729 -34.0662 -150.405 -55.0882 180.729 -55.0882 -59.4645 GPRESSURE: 47694500 -141.562 3.99404 -13.8788 -38.4659 -137.951 -157.795 13.7077 -53.059 24.215 PRESSAVG: 47694500 -20.6967 9.07196 -8.32123 9.07196 -22.9508 -24.6972 -8.32123 -24.6972 17.2543 GPRESSAVG: 47694500 -22.9637 8.39022 -8.93164 10.0942 -22.1364 -25.1968 -12.0354 -23.1284 18.4815 TIMING: 47694500 CPU: 83517.4, 0.00935847/step Wall: 83517.4, 0.00935847/step, 5.99332 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47694500 1898.5477 10433.3548 6872.6193 98.9438 -81271.5517 526.1318 0.0000 0.0000 24513.7538 -36928.2004 311.5240 -61441.9542 -36753.9772 311.4479 -113.8579 -85.0993 351578.7581 -8.7977 -8.8729 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 -123.26 -373.664 314.014 -373.664 45.0942 127.039 314.014 127.039 544.11 GPRESSURE: 47695000 -196.967 -357.822 146.275 -229.717 243.633 98.9971 317.891 100.934 495.83 PRESSAVG: 47695000 -21.5726 1.13221 17.7687 1.13221 -14.6714 36.7021 17.7687 36.7021 17.4952 GPRESSAVG: 47695000 -22.0767 2.52817 17.8995 2.67293 -14.4802 35.82 20.0574 38.1547 17.2175 TIMING: 47695000 CPU: 83522.1, 0.00937965/step Wall: 83522.1, 0.00937965/step, 6.00558 hours remaining, 3932.718750 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: 47695000 1954.0990 10614.7587 6868.5540 81.6185 -81564.8123 833.6265 0.0000 0.0000 24368.6614 -36843.4944 309.6801 -61212.1557 -36667.1607 310.6912 155.3148 180.8319 351791.1654 -6.2496 -6.4465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47695000 LDB: ============= START OF LOAD BALANCING ============== 83527.3 LDB: ============== END OF LOAD BALANCING =============== 83527.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83527.3 LDB: ============= START OF LOAD BALANCING ============== 83527.7 LDB: Largest compute 3083 load 0.043005 is 13.1% of average load 0.328547 LDB: Average compute 0.011234 is 3.4% of average load 0.328547 LDB: TIME 83527.7 LOAD: AVG 0.328547 MAX 0.354439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83527.7 LOAD: AVG 0.328547 MAX 0.354439 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83527.7 LOAD: AVG 0.328547 MAX 0.346065 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83527.7 LDB: =============== DONE WITH MIGRATION ================ 83527.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47695500 404.279 202.368 201.718 202.368 10.0482 212.028 201.718 212.028 635.699 GPRESSURE: 47695500 505.06 191.091 144.641 153.728 136.126 138.012 208.185 -66.8621 566.293 PRESSAVG: 47695500 -63.19 68.7477 -5.10589 68.7477 54.0111 78.3631 -5.10589 78.3631 -2.02872 GPRESSAVG: 47695500 -64.4934 67.4577 -4.24902 68.7684 51.4836 79.6257 -5.65245 76.7793 -0.856183 TIMING: 47695500 CPU: 83526.7, 0.00934898/step Wall: 83526.7, 0.00934898/step, 5.98465 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47695500 1910.9261 10553.7637 6897.7258 93.0936 -81293.8207 651.2661 0.0000 0.0000 24473.2507 -36713.7947 311.0093 -61187.0454 -36545.3746 311.9579 350.0085 402.4926 350222.3890 -3.7359 -4.6220 PRESSURE: 47696000 779.563 93.039 -147.893 93.039 43.8548 107.751 -147.893 107.751 748.803 GPRESSURE: 47696000 754.124 -3.79861 -193.439 158.988 111.491 104.548 -236.698 160.34 763.881 PRESSAVG: 47696000 -28.1184 45.3692 -22.8192 45.3692 27.0905 47.8222 -22.8192 47.8222 2.84076 GPRESSAVG: 47696000 -28.5493 43.7885 -22.9656 47.0287 25.3408 47.5453 -22.1697 48.39 2.79291 TIMING: 47696000 CPU: 83531.4, 0.00928376/step Wall: 83531.4, 0.00928376/step, 5.9416 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47696000 1895.8927 10488.0717 6862.5970 76.7411 -81375.8271 718.5827 0.0000 0.0000 24656.7039 -36677.2380 313.3406 -61333.9419 -36488.7266 312.2125 524.0735 543.1657 349871.6052 0.6043 -0.1385 PRESSURE: 47696500 206.695 302.431 -169.164 302.431 -446.735 -275.783 -169.164 -275.783 -693.245 GPRESSURE: 47696500 157.88 413.252 -144.517 193.942 -458.901 92.0229 -246.637 -416.836 -593.854 PRESSAVG: 47696500 -0.950324 -3.79259 -40.7429 -3.79259 44.2484 -22.0963 -40.7429 -22.0963 -18.0892 GPRESSAVG: 47696500 -0.0156434 -3.16607 -41.0423 -5.84941 43.8969 -21.5308 -40.0101 -22.2435 -18.2762 TIMING: 47696500 CPU: 83536, 0.00933153/step Wall: 83536, 0.00933153/step, 5.97088 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47696500 1878.5464 10551.2505 6827.7326 88.9112 -81169.0586 339.5967 0.0000 0.0000 24257.9714 -37225.0497 308.2735 -61483.0211 -37048.7150 310.3859 -311.0951 -298.2917 349339.7227 8.4029 8.5350 LDB: ============= START OF LOAD BALANCING ============== 83542.3 LDB: ============== END OF LOAD BALANCING =============== 83542.3 LDB: =============== DONE WITH MIGRATION ================ 83542.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83542.6 LDB: Largest compute 454 load 0.044425 is 13.4% of average load 0.330815 LDB: Average compute 0.011265 is 3.4% of average load 0.330815 LDB: TIME 83542.6 LOAD: AVG 0.330815 MAX 0.357791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83542.6 LOAD: AVG 0.330815 MAX 0.357791 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83542.6 LOAD: AVG 0.330815 MAX 0.348594 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83542.6 LDB: =============== DONE WITH MIGRATION ================ 83542.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47697000 -116.511 419.398 -184.272 419.398 27.3915 -55.61 -184.272 -55.61 261.95 GPRESSURE: 47697000 -18.4582 272.792 -60.9373 267.855 1.02329 -123.129 -111.406 -7.02037 207.287 PRESSAVG: 47697000 -65.1248 -17.6553 12.5776 -17.6553 57.9967 47.2956 12.5776 47.2956 -1.83976 GPRESSAVG: 47697000 -63.066 -17.5494 10.5685 -17.3197 57.6495 47.2435 10.8654 47.0459 -1.55062 TIMING: 47697000 CPU: 83540.7, 0.00940321/step Wall: 83540.7, 0.00940321/step, 6.01544 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47697000 1899.3519 10400.5845 6847.9337 90.8971 -81334.1477 428.5816 0.0000 0.0000 24623.2221 -37043.5768 312.9151 -61666.7989 -36862.4576 310.5657 57.6104 63.2839 348852.9383 -2.9893 -2.3224 PRESSURE: 47697500 2.90697 -109.61 -258.216 -109.61 -125.542 485.265 -258.216 485.265 -334.379 GPRESSURE: 47697500 -122.857 -157.596 -180.437 99.7388 -45.6518 375.85 -309.24 339.641 -275.005 PRESSAVG: 47697500 -59.6324 -51.0402 -37.7247 -51.0402 42.0465 51.1511 -37.7247 51.1511 33.6578 GPRESSAVG: 47697500 -60.3639 -49.5963 -37.9281 -52.6695 42.1704 50.5568 -37.7139 51.9185 35.205 TIMING: 47697500 CPU: 83545.4, 0.00935735/step Wall: 83545.4, 0.00935735/step, 5.98481 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47697500 1956.5395 10451.4552 6937.0929 86.0974 -81360.2832 462.0842 0.0000 0.0000 24326.2930 -37140.7210 309.1417 -61467.0140 -36963.7167 310.3380 -152.3378 -147.8377 349300.4462 5.3573 5.6705 PRESSURE: 47698000 279.624 -153.512 -429.512 -153.512 134.222 98.0158 -429.512 98.0158 492.224 GPRESSURE: 47698000 378.361 85.0256 -438.417 29.3319 86.7028 -48.0543 -467.91 37.5925 534.496 PRESSAVG: 47698000 23.9167 -28.0689 -66.655 -28.0689 5.33896 -11.4124 -66.655 -11.4124 -23.1321 GPRESSAVG: 47698000 23.2844 -27.905 -65.6188 -28.6237 5.40944 -12.532 -67.393 -10.5106 -23.7261 TIMING: 47698000 CPU: 83550.1, 0.00932845/step Wall: 83550.1, 0.00932845/step, 5.96503 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47698000 1882.5569 10484.4919 6949.6728 86.3040 -81541.1187 537.4276 0.0000 0.0000 24429.4224 -37171.2431 310.4523 -61600.6655 -36996.2372 310.2386 302.0234 333.1866 349681.6835 2.0412 1.6559 PRESSURE: 47698500 -589.119 134.282 -288.454 134.282 -185.254 -125.658 -288.454 -125.658 -216.135 GPRESSURE: 47698500 -439.041 207.846 -355.888 83.9738 -205.141 -161.878 -410.688 -190.89 -223.609 PRESSAVG: 47698500 9.34439 1.06874 -37.6414 1.06874 -57.5364 2.77109 -37.6414 2.77109 0.550495 GPRESSAVG: 47698500 10.1511 0.595725 -37.9775 1.30941 -58.3799 3.60922 -36.0772 5.90673 1.67508 TIMING: 47698500 CPU: 83554.8, 0.00931733/step Wall: 83554.8, 0.00931733/step, 5.95662 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47698500 1871.9059 10404.3920 6898.0157 87.6784 -81354.7577 571.3569 0.0000 0.0000 24284.7768 -37236.6320 308.6141 -61521.4088 -37064.3799 309.8081 -330.1694 -289.2637 350326.4833 -15.8805 -15.5179 LDB: ============= START OF LOAD BALANCING ============== 83557.2 LDB: ============== END OF LOAD BALANCING =============== 83557.2 LDB: =============== DONE WITH MIGRATION ================ 83557.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83557.6 LDB: Largest compute 454 load 0.044100 is 13.4% of average load 0.330099 LDB: Average compute 0.011235 is 3.4% of average load 0.330099 LDB: TIME 83557.6 LOAD: AVG 0.330099 MAX 0.351188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83557.6 LOAD: AVG 0.330099 MAX 0.351188 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83557.6 LOAD: AVG 0.330099 MAX 0.347566 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83557.6 LDB: =============== DONE WITH MIGRATION ================ 83557.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47699000 -71.4525 290.576 96.6942 290.576 -11.686 -92.6454 96.6942 -92.6454 -70.6215 GPRESSURE: 47699000 -14.5123 302.54 166.269 221.366 -79.5922 -286.718 113.183 -52.4395 -27.5395 PRESSAVG: 47699000 2.95626 -6.55463 14.4153 -6.55463 27.1751 21.0125 14.4153 21.0125 18.5289 GPRESSAVG: 47699000 2.58019 -6.61175 13.375 -5.2852 25.5763 20.5475 14.4471 20.1726 18.0925 TIMING: 47699000 CPU: 83559.4, 0.00938136/step Wall: 83559.4, 0.00938136/step, 5.99625 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47699000 1849.0682 10483.0866 6907.3884 96.2970 -81454.0827 565.7310 0.0000 0.0000 24442.4781 -37110.0334 310.6182 -61552.5115 -36930.1592 310.1500 -51.2533 -40.5480 349404.6928 16.2201 15.4163 PRESSURE: 47699500 387.159 265.089 -396.765 265.089 247.614 -192.521 -396.765 -192.521 373.312 GPRESSURE: 47699500 392.638 201.152 -463.786 157.549 310.141 -108.139 -352.637 41.5772 372.607 PRESSAVG: 47699500 -5.65621 47.5802 -26.8492 47.5802 13.8354 -0.105001 -26.8492 -0.105001 21.9406 GPRESSAVG: 47699500 -7.69529 47.9358 -26.2049 49.0823 16.8726 0.18237 -27.4227 -0.00383842 19.902 TIMING: 47699500 CPU: 83564.1, 0.00932793/step Wall: 83564.1, 0.00932793/step, 5.96081 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47699500 1909.6992 10421.0636 6884.8383 94.8613 -81441.1670 586.7303 0.0000 0.0000 24465.5193 -37078.4550 310.9110 -61543.9743 -36893.3432 309.9833 336.0282 358.4619 349800.4528 10.0399 9.6931 PRESSURE: 47700000 153.101 -177.588 38.1988 -177.588 244.023 -124.068 38.1988 -124.068 27.3894 GPRESSURE: 47700000 203.761 35.0736 -25.5411 -192.608 255.275 -129.794 -77.9597 -164.717 6.66957 PRESSAVG: 47700000 -8.97892 49.5844 -30.5335 49.5844 -17.5662 30.4763 -30.5335 30.4763 -31.0896 GPRESSAVG: 47700000 -8.84537 48.549 -29.793 50.2186 -18.4312 29.0363 -30.4195 29.4954 -32.0134 TIMING: 47700000 CPU: 83568.8, 0.00936137/step Wall: 83568.8, 0.00936137/step, 5.98087 hours remaining, 3932.718750 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: 47700000 1860.6014 10477.1418 6897.3072 89.8298 -81437.2667 637.8288 0.0000 0.0000 24320.2901 -37154.2676 309.0654 -61474.5578 -36970.3084 309.8327 141.5046 155.2353 349588.0823 -19.2116 -19.7633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47700000 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 LDB: ============= START OF LOAD BALANCING ============== 83572.2 LDB: ============== END OF LOAD BALANCING =============== 83572.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83572.2 LDB: ============= START OF LOAD BALANCING ============== 83572.6 LDB: Largest compute 3083 load 0.046683 is 14.2% of average load 0.328988 LDB: Average compute 0.011258 is 3.4% of average load 0.328988 LDB: TIME 83572.6 LOAD: AVG 0.328988 MAX 0.352154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83572.6 LOAD: AVG 0.328988 MAX 0.352154 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83572.6 LOAD: AVG 0.328988 MAX 0.346658 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83572.6 LDB: =============== DONE WITH MIGRATION ================ 83572.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47700500 -218.289 195.117 -244.669 195.117 -206.242 -100.288 -244.669 -100.288 101.992 GPRESSURE: 47700500 -219.643 40.0573 -95.0411 128.848 -260.114 -48.8345 -185.546 43.4798 227.086 PRESSAVG: 47700500 51.1636 39.794 -11.3134 39.794 -29.3505 39.4789 -11.3134 39.4789 -28.3455 GPRESSAVG: 47700500 50.5035 39.8067 -11.2122 37.9283 -28.2068 38.4765 -9.60186 38.984 -27.6515 TIMING: 47700500 CPU: 83573.5, 0.00939373/step Wall: 83573.5, 0.00939373/step, 6.00025 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47700500 1875.3967 10360.0619 6851.3006 89.9131 -81474.7067 673.7567 0.0000 0.0000 24358.6453 -37265.6326 309.5528 -61624.2778 -37085.6279 309.6860 -107.5131 -84.2236 349380.2913 -2.1774 -1.7849 PRESSURE: 47701000 381.735 215.157 -186.796 215.157 444.606 61.8454 -186.796 61.8454 113.299 GPRESSURE: 47701000 432.769 303.735 -305.589 139.821 423.268 157.463 -10.8116 67.3288 218.012 PRESSAVG: 47701000 98.1347 3.0062 -65.672 3.0062 -61.3906 -11.8695 -65.672 -11.8695 14.2274 GPRESSAVG: 47701000 97.2637 3.83469 -66.2788 5.06967 -59.5764 -10.356 -65.2064 -11.2274 12.6545 TIMING: 47701000 CPU: 83578.1, 0.00932414/step Wall: 83578.1, 0.00932414/step, 5.9545 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47701000 1950.6503 10366.3012 6912.7537 90.0152 -81428.9981 713.8897 0.0000 0.0000 24405.8637 -36989.5243 310.1529 -61395.3880 -36804.9354 309.7434 313.2134 358.0164 350012.1685 16.9905 16.7806 PRESSURE: 47701500 136.756 11.7523 -20.8909 11.7523 446.424 169.008 -20.8909 169.008 257.496 GPRESSURE: 47701500 122.367 46.4529 73.1893 28.745 438.835 18.8192 -165.607 69.6097 332.777 PRESSAVG: 47701500 38.4002 29.1429 5.45046 29.1429 -15.0635 -79.8677 5.45046 -79.8677 -12.4798 GPRESSAVG: 47701500 38.094 30.1276 6.65888 28.4085 -15.0585 -80.5133 5.24746 -79.9468 -11.0123 TIMING: 47701500 CPU: 83582.8, 0.00930694/step Wall: 83582.8, 0.00930694/step, 5.94222 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47701500 1864.5531 10505.6915 6935.9440 101.2582 -81406.9894 715.8978 0.0000 0.0000 24457.8002 -36825.8446 310.8129 -61283.6448 -36649.5968 310.7695 280.2254 297.9931 351004.8354 3.6190 4.0077 LDB: ============= START OF LOAD BALANCING ============== 83587.1 LDB: ============== END OF LOAD BALANCING =============== 83587.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83587.1 LDB: ============= START OF LOAD BALANCING ============== 83587.5 LDB: Largest compute 3084 load 0.048555 is 14.8% of average load 0.328344 LDB: Average compute 0.011217 is 3.4% of average load 0.328344 LDB: TIME 83587.5 LOAD: AVG 0.328344 MAX 0.361317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83587.5 LOAD: AVG 0.328344 MAX 0.361317 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83587.5 LOAD: AVG 0.328344 MAX 0.345718 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83587.5 LDB: =============== DONE WITH MIGRATION ================ 83587.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47702000 615.339 -321.981 300.043 -321.981 513.572 -108.025 300.043 -108.025 110.946 GPRESSURE: 47702000 737.268 -71.8933 350.443 -264.407 550.808 -137.498 170.019 -210.853 58.0614 PRESSAVG: 47702000 -8.58286 19.6332 -22.0139 19.6332 -17.8618 21.6823 -22.0139 21.6823 -3.54588 GPRESSAVG: 47702000 -7.23966 19.8271 -24.536 18.6988 -17.6874 19.7463 -21.7936 20.5653 -3.50353 TIMING: 47702000 CPU: 83587.5, 0.00932868/step Wall: 83587.5, 0.00932868/step, 5.95481 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47702000 1920.2655 10392.8435 6929.5884 85.5506 -81557.2044 859.5862 0.0000 0.0000 24531.1440 -36838.2261 311.7450 -61369.3701 -36669.5060 311.8344 413.2859 448.7125 349177.6933 -9.9968 -9.4769 PRESSURE: 47702500 -239.815 22.4766 226.006 22.4766 -230.673 -429.664 226.006 -429.664 -189.652 GPRESSURE: 47702500 -216.306 110.606 284.371 -140.361 -231.514 -345.261 150.348 -186.698 -217.251 PRESSAVG: 47702500 45.3645 59.0004 5.21949 59.0004 5.95844 -7.14516 5.21949 -7.14516 -12.4365 GPRESSAVG: 47702500 45.7642 59.1207 4.34625 57.0792 5.99296 -7.76745 5.76823 -5.12302 -11.8924 TIMING: 47702500 CPU: 83592.2, 0.00949779/step Wall: 83592.2, 0.00949779/step, 6.06144 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47702500 1889.0664 10490.4998 6907.9575 85.5660 -81409.3117 507.7032 0.0000 0.0000 24558.9767 -36969.5421 312.0987 -61528.5188 -36786.5898 311.4003 -220.0467 -221.6905 349608.6093 12.9621 13.2882 PRESSURE: 47703000 107.804 205.685 -142.047 205.685 -451.083 63.5467 -142.047 63.5467 -331.087 GPRESSURE: 47703000 61.3409 187.598 -123.803 179.176 -297.088 -54.594 -204.455 169.697 -324.896 PRESSAVG: 47703000 39.2571 55.3206 5.07553 55.3206 -12.6829 -82.1811 5.07553 -82.1811 -9.41162 GPRESSAVG: 47703000 38.2887 53.9557 5.57545 56.6162 -11.428 -82.9382 3.37776 -80.6032 -9.20706 TIMING: 47703000 CPU: 83596.9, 0.0093432/step Wall: 83596.9, 0.0093432/step, 5.96148 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47703000 1941.9074 10469.2888 6912.4472 80.6891 -81475.8480 434.9291 0.0000 0.0000 24468.0047 -37168.5817 310.9426 -61636.5865 -36994.0375 309.9869 -224.7886 -186.8808 349124.6422 5.7209 5.8845 LDB: ============= START OF LOAD BALANCING ============== 83602.1 LDB: ============== END OF LOAD BALANCING =============== 83602.1 LDB: =============== DONE WITH MIGRATION ================ 83602.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83602.5 LDB: Largest compute 454 load 0.048184 is 14.6% of average load 0.329616 LDB: Average compute 0.011263 is 3.4% of average load 0.329616 LDB: TIME 83602.5 LOAD: AVG 0.329616 MAX 0.349229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83602.5 LOAD: AVG 0.329616 MAX 0.349229 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83602.5 LOAD: AVG 0.329616 MAX 0.347537 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83602.5 LDB: =============== DONE WITH MIGRATION ================ 83602.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47703500 166.371 -63.8079 424.082 -63.8079 -190.424 8.39423 424.082 8.39423 212.768 GPRESSURE: 47703500 111.41 4.39422 291.573 45.9372 -49.5793 -41.9708 365.214 84.1159 222.101 PRESSAVG: 47703500 34.7859 34.8385 35.4398 34.8385 -32.2671 10.9397 35.4398 10.9397 4.17423 GPRESSAVG: 47703500 35.666 34.491 33.9104 35.4496 -32.4272 12.6203 33.5463 9.08933 5.44319 TIMING: 47703500 CPU: 83601.6, 0.00934899/step Wall: 83601.6, 0.00934899/step, 5.96387 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47703500 1940.1981 10425.8805 6856.9582 92.9182 -81609.4666 798.1358 0.0000 0.0000 24414.2427 -37081.1331 310.2594 -61495.3758 -36909.9473 310.3850 62.9054 94.6439 348986.2551 2.2310 2.8940 PRESSURE: 47704000 -682.805 -334.633 -164.434 -334.633 -616.741 -94.0009 -164.434 -94.0009 -349.267 GPRESSURE: 47704000 -682.258 -34.8577 -102.513 -231.187 -511.401 -102.089 -205.735 -312.796 -403.863 PRESSAVG: 47704000 -59.336 2.19789 6.74722 2.19789 30.5419 -51.0357 6.74722 -51.0357 4.30168 GPRESSAVG: 47704000 -60.0258 2.83475 7.54874 0.728587 30.2084 -53.1856 6.22707 -51.9814 4.99263 TIMING: 47704000 CPU: 83606.2, 0.00933765/step Wall: 83606.2, 0.00933765/step, 5.95535 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47704000 1900.2387 10488.3104 6896.1927 88.4237 -81119.4105 280.6905 0.0000 0.0000 24403.1605 -37062.3940 310.1185 -61465.5545 -36893.7809 310.3060 -549.6042 -532.5073 350744.1906 -8.1641 -8.2749 PRESSURE: 47704500 212.778 45.1015 59.4239 45.1015 238.883 -110.931 59.4239 -110.931 241.963 GPRESSURE: 47704500 78.2391 209.395 132.516 164.484 404.42 -155.175 34.5692 19.6164 245.868 PRESSAVG: 47704500 -18.0602 15.7569 23.3352 15.7569 19.9706 17.5781 23.3352 17.5781 -3.73113 GPRESSAVG: 47704500 -16.4702 17.034 24.3377 15.6919 19.9565 15.9956 21.0873 17.8593 -4.62211 TIMING: 47704500 CPU: 83610.9, 0.00932513/step Wall: 83610.9, 0.00932513/step, 5.94607 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47704500 1927.6661 10571.8349 6847.5102 90.8178 -81702.4797 663.9046 0.0000 0.0000 24676.2535 -36924.4925 313.5890 -61600.7460 -36750.8140 311.2358 231.2081 242.8423 349731.5035 -0.6069 -0.3786 LDB: ============= START OF LOAD BALANCING ============== 83617.1 LDB: ============== END OF LOAD BALANCING =============== 83617.1 LDB: =============== DONE WITH MIGRATION ================ 83617.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83617.5 LDB: Largest compute 1040 load 0.046046 is 14.0% of average load 0.328359 LDB: Average compute 0.011205 is 3.4% of average load 0.328359 LDB: TIME 83617.5 LOAD: AVG 0.328359 MAX 0.360477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83617.5 LOAD: AVG 0.328359 MAX 0.360477 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83617.5 LOAD: AVG 0.328359 MAX 0.345971 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83617.5 LDB: =============== DONE WITH MIGRATION ================ 83617.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47705000 WRITING COORDINATES TO RESTART FILE AT STEP 47705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47705000 -277.773 80.7 -59.8142 80.7 -73.4226 119.012 -59.8142 119.012 -478.019 GPRESSURE: 47705000 -128.429 -117.883 4.42422 31.9941 -171.556 161.01 -20.6309 108.971 -446.011 PRESSAVG: 47705000 -49.4548 16.9198 59.4678 16.9198 22.8848 -16.3622 59.4678 -16.3622 -2.97427 GPRESSAVG: 47705000 -49.9776 18.0195 60.4458 17.2151 23.837 -15.3884 60.0547 -18.2224 -3.81228 TIMING: 47705000 CPU: 83615.6, 0.00947993/step Wall: 83615.6, 0.00947993/step, 6.04346 hours remaining, 3932.718750 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: 47705000 1907.8999 10535.1005 6853.0213 101.4063 -81578.5001 724.3450 0.0000 0.0000 24552.5064 -36904.2209 312.0164 -61456.7272 -36717.3854 311.4790 -276.4047 -248.6652 352324.7566 -9.8481 -9.9843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47705000 PRESSURE: 47705500 -406.779 4.08545 -5.26079 4.08545 -558.133 -169.777 -5.26079 -169.777 -177.681 GPRESSURE: 47705500 -419.227 -95.4626 71.1456 160.628 -439.368 -181.1 -69.9941 -116.671 -205.97 PRESSAVG: 47705500 -67.064 -29.4933 38.2755 -29.4933 61.829 -4.63127 38.2755 -4.63127 -32.5918 GPRESSAVG: 47705500 -67.2787 -30.0016 38.3175 -30.0251 62.6096 -2.98484 37.1339 -4.35641 -32.229 TIMING: 47705500 CPU: 83620.3, 0.00927458/step Wall: 83620.3, 0.00927458/step, 5.91126 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47705500 1923.0352 10584.8350 6915.0978 88.3696 -81301.2310 567.3704 0.0000 0.0000 24581.8518 -36640.6713 312.3894 -61222.5231 -36466.6282 311.6307 -380.8645 -354.8552 351896.1937 -12.6089 -12.2993 PRESSURE: 47706000 -249.576 -479.989 69.2373 -479.989 -187.203 -115.961 69.2373 -115.961 -178.765 GPRESSURE: 47706000 -247.376 -242.17 180.907 -317.885 -130.068 -365.8 67.7121 -127.311 -134.239 PRESSAVG: 47706000 -47.53 -29.4116 -8.24911 -29.4116 114.187 17.8509 -8.24911 17.8509 28.3762 GPRESSAVG: 47706000 -46.0996 -29.106 -6.20356 -29.5212 113.897 15.4022 -9.05445 20.8011 26.9999 TIMING: 47706000 CPU: 83625, 0.00936851/step Wall: 83625, 0.00936851/step, 5.96982 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47706000 1875.8533 10550.8573 6894.9568 97.7847 -81346.4707 511.3729 0.0000 0.0000 24399.0873 -37016.5585 310.0668 -61415.6458 -36847.0010 311.9762 -205.1812 -170.5607 349978.9523 31.6778 31.5991 PRESSURE: 47706500 -45.2049 151.01 -170.514 151.01 -246.938 125.713 -170.514 125.713 -389.897 GPRESSURE: 47706500 93.2859 155.171 -340.507 149.194 -272.061 93.6185 -70.6617 234.869 -432.775 PRESSAVG: 47706500 17.9123 -16.0179 -12.5446 -16.0179 50.6281 17.6557 -12.5446 17.6557 7.0827 GPRESSAVG: 47706500 15.5064 -14.95 -12.501 -15.8347 49.4403 18.1026 -10.5779 17.8386 8.43982 TIMING: 47706500 CPU: 83629.6, 0.00935611/step Wall: 83629.6, 0.00935611/step, 5.96062 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47706500 1972.0591 10449.1424 6894.5453 84.6766 -80961.7457 292.5114 0.0000 0.0000 24358.2958 -36910.5151 309.5484 -61268.8109 -36733.5272 310.9981 -227.3465 -203.8503 351526.3985 25.2077 24.4622 LDB: ============= START OF LOAD BALANCING ============== 83632.1 LDB: ============== END OF LOAD BALANCING =============== 83632.1 LDB: =============== DONE WITH MIGRATION ================ 83632.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83632.5 LDB: Largest compute 666 load 0.042711 is 13.0% of average load 0.328632 LDB: Average compute 0.011229 is 3.4% of average load 0.328632 LDB: TIME 83632.5 LOAD: AVG 0.328632 MAX 0.357855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83632.5 LOAD: AVG 0.328632 MAX 0.357855 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83632.5 LOAD: AVG 0.328632 MAX 0.346256 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83632.5 LDB: =============== DONE WITH MIGRATION ================ 83632.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47707000 417.579 -296.442 -42.1347 -296.442 -179.881 258.43 -42.1347 258.43 133.079 GPRESSURE: 47707000 516.635 -359.922 22.255 -175.385 -222.743 236.291 -82.8368 455.043 134.625 PRESSAVG: 47707000 -16.1162 -51.0273 -36.1319 -51.0273 -31.2487 48.6974 -36.1319 48.6974 -8.49468 GPRESSAVG: 47707000 -15.5627 -51.4905 -36.6586 -49.6021 -32.5109 48.3854 -37.3194 47.6621 -9.64251 TIMING: 47707000 CPU: 83634.3, 0.00927668/step Wall: 83634.3, 0.00927668/step, 5.90873 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47707000 1995.4010 10535.7152 6871.8032 84.4852 -81589.0501 754.2447 0.0000 0.0000 24469.0967 -36878.3040 310.9565 -61347.4008 -36705.9874 310.5728 123.5925 142.8388 350894.4467 -18.6199 -19.2387 PRESSURE: 47707500 307.097 281.429 300.904 281.429 -191.933 198.497 300.904 198.497 -488.143 GPRESSURE: 47707500 324.943 98.333 299.687 77.8968 -258.54 274.298 398.813 135.321 -355.702 PRESSAVG: 47707500 12.8254 -24.4575 23.9483 -24.4575 -49.043 -5.50011 23.9483 -5.50011 7.5523 GPRESSAVG: 47707500 12.4318 -26.1438 24.338 -26.7069 -49.0579 -4.85678 26.4879 -5.45611 8.61206 TIMING: 47707500 CPU: 83638.9, 0.00920826/step Wall: 83638.9, 0.00920825/step, 5.86387 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47707500 1913.9093 10433.2929 6878.9633 85.7913 -81038.0976 542.7425 0.0000 0.0000 24338.2477 -36845.1508 309.2936 -61183.3985 -36683.6432 310.3065 -124.3263 -96.4332 351219.5486 -9.5551 -9.3380 PRESSURE: 47708000 -122.355 174.616 -319.266 174.616 27.3724 165.071 -319.266 165.071 -667.658 GPRESSURE: 47708000 -171.779 17.4714 -289.024 202.774 25.5338 124.142 -260.433 12.9773 -529.703 PRESSAVG: 47708000 56.2911 -24.9806 -16.9031 -24.9806 3.70134 -51.5134 -16.9031 -51.5134 -25.9323 GPRESSAVG: 47708000 55.3453 -24.4963 -18.3047 -22.7437 3.44248 -50.5162 -16.9093 -51.7282 -24.8876 TIMING: 47708000 CPU: 83643.5, 0.0092335/step Wall: 83643.5, 0.00923351/step, 5.87867 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47708000 1931.3451 10509.4827 6896.2072 88.5573 -81544.3507 780.6667 0.0000 0.0000 24602.7989 -36735.2928 312.6556 -61338.0917 -36561.9639 311.2715 -254.2136 -225.3160 349909.4551 11.3534 11.3001 LDB: ============= START OF LOAD BALANCING ============== 83646.9 LDB: ============== END OF LOAD BALANCING =============== 83646.9 LDB: =============== DONE WITH MIGRATION ================ 83646.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83647.2 LDB: Largest compute 3084 load 0.045089 is 13.7% of average load 0.328330 LDB: Average compute 0.011217 is 3.4% of average load 0.328330 LDB: TIME 83647.2 LOAD: AVG 0.32833 MAX 0.354307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83647.3 LOAD: AVG 0.32833 MAX 0.354307 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83647.3 LOAD: AVG 0.32833 MAX 0.345932 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83647.3 LDB: =============== DONE WITH MIGRATION ================ 83647.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47708500 6.17258 -80.337 -29.4867 -80.337 679.556 90.0603 -29.4867 90.0603 10.2298 GPRESSURE: 47708500 185.921 -182.521 -106.186 -239.669 617.765 135.502 113.834 231.67 63.9189 PRESSAVG: 47708500 17.9019 -36.9306 -29.9071 -36.9306 -19.1406 -28.2796 -29.9071 -28.2796 10.6135 GPRESSAVG: 47708500 17.4251 -35.8041 -29.4883 -37.7593 -18.9869 -27.7851 -29.5899 -28.603 10.102 TIMING: 47708500 CPU: 83648.1, 0.00929401/step Wall: 83648.1, 0.009294/step, 5.91589 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47708500 1950.7100 10446.2268 6928.0815 92.8926 -81588.0876 848.1951 0.0000 0.0000 24468.3691 -36853.6126 310.9472 -61321.9817 -36678.1865 311.9233 231.9860 289.2016 350677.0646 3.1249 2.8468 PRESSURE: 47709000 -300.725 301.186 48.1266 301.186 -260.499 -106.683 48.1266 -106.683 -255.538 GPRESSURE: 47709000 -163.367 432.174 -78.4022 237.67 -390.978 -22.6353 96.6211 -106.064 -184.575 PRESSAVG: 47709000 4.8446 38.0056 -3.83872 38.0056 -22.453 -42.435 -3.83872 -42.435 -39.4385 GPRESSAVG: 47709000 4.74017 36.9792 -6.32829 37.4163 -21.7692 -44.3052 -4.90038 -43.4682 -38.3292 TIMING: 47709000 CPU: 83652.8, 0.00929502/step Wall: 83652.8, 0.00929502/step, 5.91525 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47709000 1887.7043 10387.4334 6918.4563 77.8057 -81497.4946 672.8283 0.0000 0.0000 24324.3758 -37228.8907 309.1173 -61553.2666 -37042.9850 310.2461 -272.2538 -246.3065 351720.0949 -19.0156 -18.4528 PRESSURE: 47709500 -857.1 214.973 -125.684 214.973 249.826 381.906 -125.684 381.906 -132.011 GPRESSURE: 47709500 -672.458 175.884 -58.5195 111.354 150.811 393.076 -16.6004 268.431 -184.068 PRESSAVG: 47709500 38.9398 27.1425 -2.07452 27.1425 -39.5755 -37.1961 -2.07452 -37.1961 -19.952 GPRESSAVG: 47709500 37.5039 27.7761 -1.51002 27.5608 -38.8475 -37.6249 0.474925 -36.5582 -19.1633 TIMING: 47709500 CPU: 83657.4, 0.00925625/step Wall: 83657.4, 0.00925626/step, 5.88929 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47709500 1907.9361 10522.2716 6865.2808 82.2795 -81582.3419 558.8844 0.0000 0.0000 24466.5826 -37179.1069 310.9245 -61645.6895 -37002.3619 309.0189 -246.4282 -235.2385 351661.7533 -6.8626 -6.8357 LDB: ============= START OF LOAD BALANCING ============== 83661.7 LDB: ============== END OF LOAD BALANCING =============== 83661.7 LDB: =============== DONE WITH MIGRATION ================ 83661.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83662.1 LDB: Largest compute 1040 load 0.041774 is 12.7% of average load 0.328609 LDB: Average compute 0.011219 is 3.4% of average load 0.328609 LDB: TIME 83662.1 LOAD: AVG 0.328609 MAX 0.353643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83662.1 LOAD: AVG 0.328609 MAX 0.353643 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83662.1 LOAD: AVG 0.328609 MAX 0.346266 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83662.1 LDB: =============== DONE WITH MIGRATION ================ 83662.1 Info: useSync: 1 useProxySync: 0 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 251.254 79.6792 -232.607 79.6792 -105.087 361.927 -232.607 361.927 91.5295 GPRESSURE: 47710000 326.88 48.293 -321.504 13.491 -10.7909 323.384 -132.575 232.134 -28.4219 PRESSAVG: 47710000 28.5971 42.0575 -12.0874 42.0575 -13.1925 -27.8403 -12.0874 -27.8403 7.89098 GPRESSAVG: 47710000 28.716 42.0401 -11.9589 40.8373 -15.5545 -29.7219 -12.2157 -26.8664 7.22732 TIMING: 47710000 CPU: 83662.1, 0.00929115/step Wall: 83662.1, 0.00929115/step, 5.91021 hours remaining, 3932.718750 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: 47710000 1944.0318 10567.0222 6861.7771 87.4959 -81568.1450 641.3290 0.0000 0.0000 24678.7619 -36787.7271 313.6209 -61466.4890 -36607.4968 311.4918 79.2322 95.8892 350377.0635 7.7652 6.7963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47710000 PRESSURE: 47710500 -146.921 -129.057 -6.93278 -129.057 -510.56 93.5419 -6.93278 93.5419 -128.118 GPRESSURE: 47710500 -188.754 -176.842 205.525 -153.131 -477.973 116.773 -213.377 281.872 -30.0939 PRESSAVG: 47710500 49.2434 -31.3928 -36.9135 -31.3928 -11.7857 36.7112 -36.9135 36.7112 15.4536 GPRESSAVG: 47710500 48.0925 -31.5638 -36.8425 -32.9383 -12.5276 37.6566 -38.3402 36.6869 14.8326 TIMING: 47710500 CPU: 83666.7, 0.00927046/step Wall: 83666.7, 0.00927046/step, 5.89576 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47710500 1963.1877 10480.6706 6887.5473 79.7358 -81258.0641 543.2819 0.0000 0.0000 24404.4476 -36899.1931 310.1349 -61303.6407 -36724.3239 311.5705 -261.8664 -232.2739 350272.6550 17.6371 16.7992 PRESSURE: 47711000 -255.791 74.5591 -33.662 74.5591 -550.057 97.9971 -33.662 97.9971 431.051 GPRESSURE: 47711000 -118.194 69.8477 -22.983 -169.712 -544.291 74.6454 3.2473 86.3369 345.581 PRESSAVG: 47711000 -33.2519 32.3515 5.91956 32.3515 15.2438 -19.8896 5.91956 -19.8896 2.90413 GPRESSAVG: 47711000 -32.2212 33.0747 5.52986 33.0357 14.8747 -18.2778 4.30201 -17.0536 4.4653 TIMING: 47711000 CPU: 83671.3, 0.00927354/step Wall: 83671.3, 0.00927354/step, 5.89643 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47711000 1915.8921 10434.0457 6859.6274 92.7005 -81512.4625 595.0015 0.0000 0.0000 24261.6275 -37353.5679 308.3199 -61615.1954 -37173.3520 309.4233 -124.9322 -105.6344 351347.6278 -5.0347 -4.2937 LDB: ============= START OF LOAD BALANCING ============== 83676.6 LDB: ============== END OF LOAD BALANCING =============== 83676.6 LDB: =============== DONE WITH MIGRATION ================ 83676.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83676.9 LDB: Largest compute 454 load 0.043723 is 13.3% of average load 0.328027 LDB: Average compute 0.011229 is 3.4% of average load 0.328027 LDB: TIME 83676.9 LOAD: AVG 0.328027 MAX 0.364011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83676.9 LOAD: AVG 0.328027 MAX 0.364011 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83676.9 LOAD: AVG 0.328027 MAX 0.345739 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83676.9 LDB: =============== DONE WITH MIGRATION ================ 83676.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47711500 -558.23 -195.105 172.382 -195.105 -577.02 -137.395 172.382 -137.395 160.619 GPRESSURE: 47711500 -608.745 -209.862 68.9924 70.3937 -447.564 -167.088 104.603 -317.203 129.557 PRESSAVG: 47711500 -9.64505 38.4007 83.7011 38.4007 20.552 -21.9685 83.7011 -21.9685 -9.6341 GPRESSAVG: 47711500 -9.56419 37.6773 84.6421 38.351 20.458 -21.7556 84.0728 -20.3673 -9.23793 TIMING: 47711500 CPU: 83676, 0.0092583/step Wall: 83676, 0.0092583/step, 5.88545 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47711500 1902.6939 10409.4247 6895.0440 79.0463 -81663.7749 623.2425 0.0000 0.0000 24246.2417 -37508.0816 308.1244 -61754.3234 -37334.7226 309.1199 -324.8769 -308.9176 350663.7815 0.4243 0.5520 PRESSURE: 47712000 -409.171 -145.002 118.529 -145.002 87.7335 -302.878 118.529 -302.878 21.6817 GPRESSURE: 47712000 -283.352 -14.2377 -20.8432 -168.095 15.548 -303.359 106.404 -119.045 39.401 PRESSAVG: 47712000 21.5383 -2.05494 23.9612 -2.05494 -35.4156 -53.4137 23.9612 -53.4137 -11.8431 GPRESSAVG: 47712000 21.843 -0.710654 24.0932 0.778483 -34.1969 -55.2587 22.4203 -54.1013 -12.3745 TIMING: 47712000 CPU: 83680.6, 0.00923152/step Wall: 83680.6, 0.00923152/step, 5.86714 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47712000 1936.0852 10511.8322 6887.3606 86.1201 -81669.5193 692.7727 0.0000 0.0000 24377.2132 -37178.1354 309.7888 -61555.3486 -36999.5187 308.6100 -99.9184 -76.1343 350914.6615 -8.5735 -8.2428 PRESSURE: 47712500 212.96 110.57 107.165 110.57 33.3201 -41.5941 107.165 -41.5941 4.12995 GPRESSURE: 47712500 205.054 61.3272 154.527 54.6952 46.9059 -36.845 117.848 80.8529 19.6975 PRESSAVG: 47712500 -0.389706 20.6453 79.1983 20.6453 16.6894 46.9541 79.1983 46.9541 10.1792 GPRESSAVG: 47712500 -0.894955 19.027 78.896 19.6732 18.6033 46.462 78.2423 45.4515 11.6274 TIMING: 47712500 CPU: 83685.2, 0.00923477/step Wall: 83685.2, 0.00923476/step, 5.86792 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47712500 1903.5623 10508.3412 6867.6468 88.1418 -81780.1389 769.2735 0.0000 0.0000 24565.7015 -37077.4717 312.1841 -61643.1732 -36895.0241 309.1879 83.4699 90.5524 351471.9074 8.8263 9.7786 LDB: ============= START OF LOAD BALANCING ============== 83691.4 LDB: ============== END OF LOAD BALANCING =============== 83691.4 LDB: =============== DONE WITH MIGRATION ================ 83691.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83691.7 LDB: Largest compute 3084 load 0.045149 is 13.7% of average load 0.329770 LDB: Average compute 0.011214 is 3.4% of average load 0.329770 LDB: TIME 83691.7 LOAD: AVG 0.32977 MAX 0.357733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83691.7 LOAD: AVG 0.32977 MAX 0.357733 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83691.7 LOAD: AVG 0.32977 MAX 0.347437 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83691.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83691.7 PRESSURE: 47713000 43.3117 93.8821 45.8825 93.8821 -85.8654 -227.947 45.8825 -227.947 -420.11 GPRESSURE: 47713000 -59.9172 48.3653 132.55 42.6004 115.167 -231.616 2.72873 -264.102 -491.709 PRESSAVG: 47713000 -13.8345 11.6589 -1.81951 11.6589 31.2761 26.0445 -1.81951 26.0445 30.8612 GPRESSAVG: 47713000 -12.3871 8.79437 -1.78855 9.81471 32.0149 25.4625 -3.75947 24.3446 30.4681 TIMING: 47713000 CPU: 83689.8, 0.0093041/step Wall: 83689.8, 0.00930411/step, 5.91069 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47713000 1934.5129 10425.5997 6898.5717 96.8254 -81498.7865 678.8798 0.0000 0.0000 24437.6770 -37026.7201 310.5572 -61464.3971 -36852.4221 310.0035 -154.2212 -145.4865 349757.7964 16.1009 16.6986 PRESSURE: 47713500 -76.5921 -75.2742 29.8621 -75.2742 -29.0012 -71.7932 29.8621 -71.7932 -29.4025 GPRESSURE: 47713500 -31.7761 41.7706 -14.1874 -44.7797 -65.5874 58.2518 56.7796 -136.7 28.4815 PRESSAVG: 47713500 41.7201 6.35906 -5.31265 6.35906 -37.1522 9.72906 -5.31265 9.72906 -26.3019 GPRESSAVG: 47713500 42.9621 6.71539 -5.17147 8.06448 -36.8883 12.2278 -2.82709 8.41334 -27.5846 TIMING: 47713500 CPU: 83694.5, 0.00930065/step Wall: 83694.5, 0.00930065/step, 5.90721 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47713500 1876.1234 10467.5878 6914.8493 85.7203 -80927.2172 287.8609 0.0000 0.0000 24444.3620 -36850.7134 310.6421 -61295.0754 -36674.6200 311.0836 -44.9986 -22.9607 350908.1803 -7.2446 -7.1703 PRESSURE: 47714000 139.642 335.541 -345.139 335.541 513.351 -189.729 -345.139 -189.729 14.5398 GPRESSURE: 47714000 147.462 222.333 -420.958 253.849 451.007 -134.938 -152.238 16.226 78.931 PRESSAVG: 47714000 25.4755 14.5819 -8.45266 14.5819 -71.9891 53.6823 -8.45266 53.6823 -25.2 GPRESSAVG: 47714000 27.1546 15.1625 -8.17768 12.6781 -70.7861 53.5817 -9.47842 53 -23.5643 TIMING: 47714000 CPU: 83699.1, 0.00930129/step Wall: 83699.1, 0.00930129/step, 5.90632 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47714000 1940.7341 10596.4326 6862.9099 78.0171 -81610.5074 720.1081 0.0000 0.0000 24362.0654 -37050.2402 309.5963 -61412.3056 -36870.6202 311.1994 222.5112 225.8000 349904.1123 -23.9045 -22.3986 PRESSURE: 47714500 -14.0624 -77.7684 29.7972 -77.7684 -170.688 100.779 29.7972 100.779 -750.442 GPRESSURE: 47714500 39.651 -109.054 68.2497 -231.383 -182.464 264.85 64.9908 -46.7547 -771.356 PRESSAVG: 47714500 22.2337 19.0517 -13.6745 19.0517 13.9673 50.6462 -13.6745 50.6462 4.29099 GPRESSAVG: 47714500 21.7537 20.1773 -13.8114 19.4681 14.1118 50.4619 -14.854 49.7533 4.58957 TIMING: 47714500 CPU: 83703.8, 0.00928911/step Wall: 83703.8, 0.00928911/step, 5.8973 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47714500 1926.7893 10396.4177 6849.0224 95.0738 -81370.5781 444.0695 0.0000 0.0000 24531.8855 -37127.3200 311.7544 -61659.2056 -36949.7036 310.3869 -311.7305 -304.7230 350667.8480 13.4973 13.4850 LDB: ============= START OF LOAD BALANCING ============== 83706.3 LDB: ============== END OF LOAD BALANCING =============== 83706.3 LDB: =============== DONE WITH MIGRATION ================ 83706.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83706.6 LDB: Largest compute 3084 load 0.045831 is 13.9% of average load 0.329569 LDB: Average compute 0.011272 is 3.4% of average load 0.329569 LDB: TIME 83706.6 LOAD: AVG 0.329569 MAX 0.352365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83706.6 LOAD: AVG 0.329569 MAX 0.352365 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83706.6 LOAD: AVG 0.329569 MAX 0.347095 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83706.6 LDB: =============== DONE WITH MIGRATION ================ 83706.6 Info: useSync: 1 useProxySync: 0 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 -332.465 -339.267 -41.3388 -339.267 -495.31 33.3245 -41.3388 33.3245 658.839 GPRESSURE: 47715000 -372.649 -161.76 22.8085 -142.224 -350.515 115.364 248.312 20.3199 631.649 PRESSAVG: 47715000 73.3051 49.6261 17.0553 49.6261 -37.5059 55.5059 17.0553 55.5059 26.8063 GPRESSAVG: 47715000 74.6024 47.563 17.539 49.7787 -37.1549 53.5499 18.9866 54.6418 25.4914 TIMING: 47715000 CPU: 83708.5, 0.00938691/step Wall: 83708.5, 0.00938691/step, 5.95808 hours remaining, 3932.718750 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: 47715000 1852.7451 10530.3853 6884.7270 77.8188 -81315.1764 572.3469 0.0000 0.0000 24426.1474 -36971.0059 310.4107 -61397.1533 -36787.3379 309.7561 -56.3121 -30.5052 351199.2244 20.8685 20.9796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47715000 PRESSURE: 47715500 -184.514 47.3745 -120.668 47.3745 -418.075 122.918 -120.668 122.918 -254.89 GPRESSURE: 47715500 -205.069 -57.926 -167.159 75.0846 -478.854 42.2588 -83.1842 211.694 -104.467 PRESSAVG: 47715500 12.9661 -35.0642 -64.722 -35.0642 -11.0737 36.5691 -64.722 36.5691 -12.1139 GPRESSAVG: 47715500 11.3037 -36.2229 -64.9133 -35.8661 -11.0235 35.9627 -66.0677 36.5929 -11.3289 TIMING: 47715500 CPU: 83713.1, 0.00932107/step Wall: 83713.1, 0.00932107/step, 5.91499 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47715500 1913.8240 10417.6741 6879.1410 85.9341 -81202.5627 329.0966 0.0000 0.0000 24412.1533 -37164.7396 310.2328 -61576.8930 -36977.4121 310.6518 -285.8264 -262.7968 351094.5801 -3.4072 -3.6829 PRESSURE: 47716000 -154.493 -232.462 219.898 -232.462 -252.753 -45.2454 219.898 -45.2454 -487.319 GPRESSURE: 47716000 -207.275 -261.628 173.528 -312.099 -176.201 -106.646 81.6987 15.2147 -455.964 PRESSAVG: 47716000 -7.08904 -3.52331 12.2808 -3.52331 -13.5343 42.8441 12.2808 42.8441 2.28286 GPRESSAVG: 47716000 -8.06849 -3.50991 14.8781 -3.65188 -14.9052 45.1361 13.762 41.0039 2.22582 TIMING: 47716000 CPU: 83717.8, 0.00931157/step Wall: 83717.8, 0.00931157/step, 5.90767 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47716000 1921.8980 10388.3662 6950.6765 84.5194 -81012.7656 349.8467 0.0000 0.0000 24524.3297 -36793.1291 311.6584 -61317.4588 -36603.5818 310.8218 -298.1884 -279.8133 352074.8422 -6.1135 -6.9160 LDB: ============= START OF LOAD BALANCING ============== 83721.2 LDB: ============== END OF LOAD BALANCING =============== 83721.2 LDB: =============== DONE WITH MIGRATION ================ 83721.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83721.6 LDB: Largest compute 454 load 0.045565 is 13.9% of average load 0.328903 LDB: Average compute 0.011226 is 3.4% of average load 0.328903 LDB: TIME 83721.6 LOAD: AVG 0.328903 MAX 0.353628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83721.6 LOAD: AVG 0.328903 MAX 0.353628 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83721.6 LOAD: AVG 0.328903 MAX 0.346627 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83721.6 LDB: =============== DONE WITH MIGRATION ================ 83721.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47716500 7.72174 259.861 -16.7556 259.861 401.261 -259.156 -16.7556 -259.156 167.109 GPRESSURE: 47716500 135.429 118.952 22.5031 92.0262 382.883 -159.525 48.7008 -249.732 119.054 PRESSAVG: 47716500 71.7526 -8.84203 41.1194 -8.84203 0.158475 2.07281 41.1194 2.07281 0.643669 GPRESSAVG: 47716500 72.5547 -11.2208 40.7778 -6.23879 -0.987168 1.39417 42.3702 2.38815 -0.0587434 TIMING: 47716500 CPU: 83722.5, 0.00937209/step Wall: 83722.5, 0.00937209/step, 5.94477 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47716500 1880.3279 10412.7409 6843.2690 84.7029 -81790.3200 805.1457 0.0000 0.0000 24664.3841 -37099.7496 313.4382 -61764.1337 -36916.0324 310.9457 192.0305 212.4551 350322.2006 24.1849 23.8363 PRESSURE: 47717000 3.76372 -41.2483 -328.747 -41.2483 -111.41 116.753 -328.747 116.753 367.465 GPRESSURE: 47717000 54.544 -77.4844 -227.868 119.171 12.3587 139.503 -274.152 152.549 244.718 PRESSAVG: 47717000 22.3256 13.2079 -10.0318 13.2079 7.59234 47.122 -10.0318 47.122 -22.6898 GPRESSAVG: 47717000 23.1524 13.5491 -11.6358 14.5784 6.34446 46.6251 -8.53127 46.8852 -21.8012 TIMING: 47717000 CPU: 83727.2, 0.00933948/step Wall: 83727.2, 0.00933948/step, 5.92279 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47717000 1839.1141 10298.6425 6930.6508 93.8121 -81340.2056 551.7440 0.0000 0.0000 24315.2378 -37311.0043 309.0012 -61626.2421 -37137.5736 309.3266 86.6061 103.8737 349318.2595 2.4094 2.5652 PRESSURE: 47717500 -339.008 74.11 139.498 74.11 98.1985 259.572 139.498 259.572 -26.5798 GPRESSURE: 47717500 -346.975 156.811 61.0998 79.2789 101 169.754 84.5305 201.687 10.2693 PRESSAVG: 47717500 50.5225 -6.3824 -8.36965 -6.3824 -31.3115 47.5393 -8.36965 47.5393 -18.3083 GPRESSAVG: 47717500 49.9028 -5.62393 -8.17499 -7.07497 -31.4405 49.0611 -10.3933 47.7047 -17.4856 TIMING: 47717500 CPU: 83731.8, 0.00935536/step Wall: 83731.8, 0.00935536/step, 5.93156 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47717500 1855.4545 10408.0262 6861.6399 90.9430 -81211.2350 482.2481 0.0000 0.0000 24561.4594 -36951.4638 312.1302 -61512.9232 -36768.5732 309.4062 -89.1298 -78.5683 350736.8866 0.3009 0.3255 LDB: ============= START OF LOAD BALANCING ============== 83736.2 LDB: ============== END OF LOAD BALANCING =============== 83736.2 LDB: =============== DONE WITH MIGRATION ================ 83736.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83736.5 LDB: Largest compute 3083 load 0.044008 is 13.4% of average load 0.328287 LDB: Average compute 0.011205 is 3.4% of average load 0.328287 LDB: TIME 83736.5 LOAD: AVG 0.328287 MAX 0.356221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83736.6 LOAD: AVG 0.328287 MAX 0.356221 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83736.6 LOAD: AVG 0.328287 MAX 0.345912 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83736.6 LDB: =============== DONE WITH MIGRATION ================ 83736.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47718000 47.0184 -166.707 -327.442 -166.707 -183.282 144.817 -327.442 144.817 -261.893 GPRESSURE: 47718000 -87.1302 -124.143 -229.799 -318.414 -174.557 218.267 -150.742 -78.3479 -88.6391 PRESSAVG: 47718000 28.4453 7.7381 -50.6306 7.7381 -53.4537 42.8203 -50.6306 42.8203 -1.16918 GPRESSAVG: 47718000 28.8032 8.08111 -50.2621 8.59243 -51.1775 41.7525 -48.7304 44.0786 -1.32167 TIMING: 47718000 CPU: 83736.5, 0.00933663/step Wall: 83736.5, 0.00933663/step, 5.91839 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47718000 1880.2774 10531.5313 6927.4757 92.6976 -81460.8121 614.6615 0.0000 0.0000 24416.2109 -36997.9578 310.2844 -61414.1686 -36816.1770 310.7866 -132.7188 -116.7753 350610.2324 -8.7258 -7.8987 PRESSURE: 47718500 -21.6901 71.4052 221.289 71.4052 -110.871 335.929 221.289 335.929 76.3361 GPRESSURE: 47718500 154.473 25.7919 130.012 51.7842 -116.729 259.398 -172.42 185.379 14.8674 PRESSAVG: 47718500 23.2037 65.7813 -41.4986 65.7813 -95.4605 7.38771 -41.4986 7.38771 -16.0143 GPRESSAVG: 47718500 25.0771 65.8905 -40.4087 63.7484 -96.3577 6.81725 -43.033 6.9142 -15.5047 TIMING: 47718500 CPU: 83741.1, 0.00924821/step Wall: 83741.1, 0.00924821/step, 5.86105 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47718500 1922.9133 10431.5966 6932.9199 82.2174 -81540.5927 756.8018 0.0000 0.0000 24700.8811 -36713.2627 313.9020 -61414.1437 -36530.6360 311.1094 -18.7416 17.5371 351867.9719 -29.4237 -28.9284 PRESSURE: 47719000 85.3282 218.416 -64.4018 218.416 27.5689 -65.7182 -64.4018 -65.7182 103.445 GPRESSURE: 47719000 215.43 178.749 -91.8987 196.568 22.5332 -55.4096 -159.113 -94.4606 38.9329 PRESSAVG: 47719000 108.114 46.431 22.1872 46.431 -20.6337 -10.5975 22.1872 -10.5975 29.0934 GPRESSAVG: 47719000 108.794 45.3185 20.9599 49.1605 -19.2099 -8.66276 23.8775 -13.5453 28.8761 TIMING: 47719000 CPU: 83745.8, 0.00929656/step Wall: 83745.8, 0.00929656/step, 5.8904 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47719000 1960.9804 10529.8582 6862.5389 87.2022 -81252.1110 557.2340 0.0000 0.0000 24340.1713 -36914.1259 309.3181 -61254.2972 -36745.8836 311.3896 72.1140 92.2986 350373.7363 38.8580 39.4869 LDB: ============= START OF LOAD BALANCING ============== 83751 LDB: ============== END OF LOAD BALANCING =============== 83751 LDB: =============== DONE WITH MIGRATION ================ 83751 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83751.4 LDB: Largest compute 3083 load 0.043319 is 13.2% of average load 0.328688 LDB: Average compute 0.011252 is 3.4% of average load 0.328688 LDB: TIME 83751.4 LOAD: AVG 0.328688 MAX 0.357554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83751.4 LOAD: AVG 0.328688 MAX 0.357554 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83751.4 LOAD: AVG 0.328688 MAX 0.346473 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83751.4 LDB: =============== DONE WITH MIGRATION ================ 83751.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47719500 466.955 -135.113 328.865 -135.113 -320.02 -243.488 328.865 -243.488 -323.963 GPRESSURE: 47719500 414.368 -190.824 277.596 -17.1935 -137.707 -381.164 290.5 -50.4124 -403.458 PRESSAVG: 47719500 45.0275 21.0586 6.05923 21.0586 -56.6495 -10.497 6.05923 -10.497 -6.75154 GPRESSAVG: 47719500 46.5137 21.8683 4.74894 19.8913 -56.9756 -8.43632 4.95427 -9.08178 -7.00658 TIMING: 47719500 CPU: 83750.4, 0.00930097/step Wall: 83750.4, 0.00930097/step, 5.89191 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47719500 1943.9394 10416.8445 6923.3819 77.9394 -80981.9421 395.4019 0.0000 0.0000 24335.6561 -36888.7788 309.2607 -61224.4349 -36714.0616 310.2260 -59.0093 -42.2658 352470.0617 -6.1245 -5.8228 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 399.451 -193.218 98.9631 -193.218 285.192 -170.854 98.9631 -170.854 532.221 GPRESSURE: 47720000 455.724 -114.983 178.506 -293.708 369.44 -34.379 257.741 -56.465 466.37 PRESSAVG: 47720000 30.0823 33.6472 15.7163 33.6472 -1.37163 -22.4262 15.7163 -22.4262 -2.88322 GPRESSAVG: 47720000 29.819 35.6389 16.9581 32.2236 -1.08553 -21.6412 15.6877 -23.3984 -0.395664 TIMING: 47720000 CPU: 83755.1, 0.00933065/step Wall: 83755.1, 0.00933065/step, 5.90941 hours remaining, 3932.718750 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: 47720000 1847.8437 10350.3375 6883.1144 94.5376 -81287.4570 600.2674 0.0000 0.0000 24471.6105 -37039.7457 310.9884 -61511.3563 -36863.7784 310.7575 405.6214 430.5115 351333.8092 8.6092 9.4459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47720000 PRESSURE: 47720500 387.521 391.677 150.237 391.677 52.599 -217.041 150.237 -217.041 -240.68 GPRESSURE: 47720500 249.968 320.406 181.964 137.599 183.479 -256.964 149.692 -176.603 -224.636 PRESSAVG: 47720500 43.9628 10.7373 53.4657 10.7373 -28.7623 37.7689 53.4657 37.7689 9.62131 GPRESSAVG: 47720500 44.991 10.561 53.4536 12.969 -29.696 34.8303 52.7143 38.5926 9.31635 TIMING: 47720500 CPU: 83759.7, 0.0093206/step Wall: 83759.7, 0.0093206/step, 5.90175 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47720500 1912.9307 10363.7706 6921.6129 90.8948 -81387.0125 705.3897 0.0000 0.0000 24387.4036 -37005.0101 309.9183 -61392.4138 -36827.3464 310.2408 66.4799 69.6039 350509.8731 8.2740 8.2038 LDB: ============= START OF LOAD BALANCING ============== 83765.9 LDB: ============== END OF LOAD BALANCING =============== 83765.9 LDB: =============== DONE WITH MIGRATION ================ 83765.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83766.3 LDB: Largest compute 3084 load 0.044098 is 13.3% of average load 0.330902 LDB: Average compute 0.011243 is 3.4% of average load 0.330902 LDB: TIME 83766.3 LOAD: AVG 0.330902 MAX 0.35771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83766.3 LOAD: AVG 0.330902 MAX 0.35771 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83766.3 LOAD: AVG 0.330902 MAX 0.348809 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83766.3 LDB: =============== DONE WITH MIGRATION ================ 83766.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47721000 -306.39 -93.499 9.50794 -93.499 -285.134 -99.7314 9.50794 -99.7314 -89.3315 GPRESSURE: 47721000 -226.113 -154.298 -10.237 -118.552 -235.832 -118.167 -12.9034 -105.691 -125.517 PRESSAVG: 47721000 25.7755 5.90148 26.8701 5.90148 -30.3324 22.2265 26.8701 22.2265 6.74001 GPRESSAVG: 47721000 26.6648 4.09477 25.7771 4.79191 -30.2896 22.3842 26.478 21.486 6.6337 TIMING: 47721000 CPU: 83764.4, 0.00933012/step Wall: 83764.4, 0.00933012/step, 5.90649 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47721000 1860.5891 10381.4771 6957.1054 94.7922 -81606.2506 636.0090 0.0000 0.0000 24409.4758 -37266.8021 310.1988 -61676.2778 -37086.6121 309.6418 -226.9519 -195.8206 350816.7208 0.7277 1.0030 PRESSURE: 47721500 -163.268 64.4603 -18.9638 64.4603 30.2314 -91.6506 -18.9638 -91.6506 255.015 GPRESSURE: 47721500 -0.0467146 36.8087 135.979 -40.6547 48.7519 -27.1321 -110.819 164.262 130.566 PRESSAVG: 47721500 11.3281 -1.12334 40.0891 -1.12334 -11.1513 -35.1445 40.0891 -35.1445 -18.788 GPRESSAVG: 47721500 10.2954 -0.735445 42.1198 -3.05979 -10.9729 -33.728 39.5128 -33.5267 -16.9498 TIMING: 47721500 CPU: 83769.1, 0.00932679/step Wall: 83769.1, 0.00932679/step, 5.90308 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47721500 1929.5052 10427.2480 6877.4115 83.7907 -81450.7988 673.9642 0.0000 0.0000 24531.3986 -36927.4805 311.7482 -61458.8791 -36757.5907 310.8446 40.6593 59.7570 350338.6492 -6.2037 -5.8757 PRESSURE: 47722000 -213.947 269.88 -63.8654 269.88 -607.734 35.0605 -63.8654 35.0605 -182.093 GPRESSURE: 47722000 -266.737 211.449 -1.00568 144.834 -509.01 89.664 236.966 -8.00554 -133.587 PRESSAVG: 47722000 42.57 24.0954 69.4707 24.0954 -36.9567 -13.6398 69.4707 -13.6398 -8.38504 GPRESSAVG: 47722000 42.5361 25.1185 68.9972 23.6218 -38.3377 -14.7399 70.3435 -12.9255 -7.59997 TIMING: 47722000 CPU: 83773.7, 0.00928288/step Wall: 83773.7, 0.00928288/step, 5.874 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47722000 1885.8922 10563.9490 6863.4422 91.8802 -81615.5088 620.7448 0.0000 0.0000 24593.7460 -36995.8544 312.5405 -61589.6004 -36814.2228 311.2018 -334.5916 -303.1114 349659.6809 -0.9239 -1.1339 PRESSURE: 47722500 474.134 -68.3446 71.2599 -68.3446 850.804 369.679 71.2599 369.679 44.9647 GPRESSURE: 47722500 623.08 -165.31 79.2977 -244.472 842.799 515.325 150.44 388.573 15.6936 PRESSAVG: 47722500 13.8786 45.7213 -47.7313 45.7213 -35.5021 -42.3176 -47.7313 -42.3176 -2.78251 GPRESSAVG: 47722500 13.5733 43.7149 -45.3813 46.9004 -34.6133 -41.8195 -45.8449 -44.9735 -3.05752 TIMING: 47722500 CPU: 83778.4, 0.00928868/step Wall: 83778.4, 0.00928868/step, 5.87638 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47722500 1873.8750 10411.6616 6889.2439 98.5357 -81653.3721 713.8846 0.0000 0.0000 24505.7097 -37160.4617 311.4217 -61666.1713 -36978.2744 310.8632 456.6343 493.8575 348940.5229 -8.1353 -8.0325 LDB: ============= START OF LOAD BALANCING ============== 83780.8 LDB: ============== END OF LOAD BALANCING =============== 83780.8 LDB: =============== DONE WITH MIGRATION ================ 83780.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83781.2 LDB: Largest compute 3084 load 0.044467 is 13.5% of average load 0.328964 LDB: Average compute 0.011246 is 3.4% of average load 0.328964 LDB: TIME 83781.2 LOAD: AVG 0.328964 MAX 0.354628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83781.2 LOAD: AVG 0.328964 MAX 0.354628 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83781.2 LOAD: AVG 0.328964 MAX 0.346776 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83781.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83781.2 PRESSURE: 47723000 41.0789 3.01484 96.6691 3.01484 435.934 -169.072 96.6691 -169.072 -66.8813 GPRESSURE: 47723000 -14.2896 -211.255 80.1577 126.577 383.609 -145.678 -135.193 -280.854 51.7215 PRESSAVG: 47723000 3.98694 51.5358 -58.2474 51.5358 1.55812 30.5142 -58.2474 30.5142 20.72 GPRESSAVG: 47723000 2.16601 51.956 -58.8599 52.4583 0.78768 31.5054 -59.464 28.9903 21.3238 TIMING: 47723000 CPU: 83783, 0.0093004/step Wall: 83783, 0.0093004/step, 5.8825 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47723000 1898.4272 10362.7484 6846.7580 96.9908 -81407.7225 602.1914 0.0000 0.0000 24258.5941 -37342.0125 308.2814 -61600.6066 -37166.2141 309.0986 136.7107 140.3469 350509.9919 8.7550 8.0925 PRESSURE: 47723500 470.123 -97.7745 191.424 -97.7745 251.575 -87.223 191.424 -87.223 110.285 GPRESSURE: 47723500 380.187 -92.6401 203.227 -186.248 298.887 -29.1323 93.9548 -33.573 215.818 PRESSAVG: 47723500 -48.508 45.0529 57.9466 45.0529 65.3675 42.9496 57.9466 42.9496 17.464 GPRESSAVG: 47723500 -48.6421 45.6236 55.2292 44.9022 65.3057 43.1053 59.6811 45.1064 17.7615 TIMING: 47723500 CPU: 83787.6, 0.00925279/step Wall: 83787.6, 0.00925279/step, 5.8511 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47723500 1868.5125 10440.5960 6878.6266 95.0380 -81280.9546 624.2585 0.0000 0.0000 24617.6994 -36756.2235 312.8449 -61373.9228 -36567.2024 310.0738 277.3275 298.2973 351351.7436 11.4412 11.4750 PRESSURE: 47724000 185.422 -221.162 -53.662 -221.162 -33.4815 60.0856 -53.662 60.0856 170.878 GPRESSURE: 47724000 153.684 -374.358 -7.44645 -77.3875 23.7535 -29.6916 -95.9084 163.102 168.693 PRESSAVG: 47724000 51.3628 19.2859 56.2631 19.2859 0.0590117 5.16375 56.2631 5.16375 20.8909 GPRESSAVG: 47724000 51.3145 20.6365 58.5202 21.0691 -0.415056 5.69507 56.9048 3.93554 22.5912 TIMING: 47724000 CPU: 83792.3, 0.00922972/step Wall: 83792.3, 0.00922972/step, 5.83524 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47724000 1883.4574 10437.7694 6900.7850 81.1185 -81320.9211 490.7846 0.0000 0.0000 24386.4314 -37140.5748 309.9059 -61527.0062 -36960.6475 310.6895 107.6062 115.3768 350167.5736 24.1042 24.4969 LDB: ============= START OF LOAD BALANCING ============== 83795.7 LDB: ============== END OF LOAD BALANCING =============== 83795.7 LDB: =============== DONE WITH MIGRATION ================ 83795.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83796 LDB: Largest compute 454 load 0.042194 is 12.8% of average load 0.330058 LDB: Average compute 0.011258 is 3.4% of average load 0.330058 LDB: TIME 83796 LOAD: AVG 0.330058 MAX 0.35267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83796 LOAD: AVG 0.330058 MAX 0.35267 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83796 LOAD: AVG 0.330058 MAX 0.34768 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83796 LDB: =============== DONE WITH MIGRATION ================ 83796 Info: useSync: 1 useProxySync: 0 PRESSURE: 47724500 275.144 162.219 69.4847 162.219 -108.984 -316.543 69.4847 -316.543 238.991 GPRESSURE: 47724500 258.382 -51.6225 -51.7714 135.5 16.3295 -382.604 25.5805 -284.327 188.221 PRESSAVG: 47724500 -76.0799 -28.1399 9.65607 -28.1399 66.4211 1.36854 9.65607 1.36854 12.693 GPRESSAVG: 47724500 -75.5046 -27.2781 9.98092 -30.3136 67.4772 1.21193 7.64533 1.35486 12.1463 TIMING: 47724500 CPU: 83796.9, 0.00928273/step Wall: 83796.9, 0.00928273/step, 5.86746 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47724500 1896.7456 10406.9715 6865.7774 86.5911 -81319.4458 474.1997 0.0000 0.0000 24493.7293 -37095.4313 311.2695 -61589.1606 -36907.0350 309.7412 135.0505 154.3107 348648.0768 1.0114 1.3730 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 341.137 -234.251 170.233 -234.251 -185.202 249.665 170.233 249.665 72.3681 GPRESSURE: 47725000 429.854 -283.634 87.7145 7.09529 -231.75 210.178 -82.2666 353.786 79.8278 PRESSAVG: 47725000 -17.0171 29.9935 -8.2358 29.9935 13.9259 3.45921 -8.2358 3.45921 7.64171 GPRESSAVG: 47725000 -17.6834 29.6939 -8.54968 32.7318 14.7869 3.87075 -6.02544 3.61795 8.10617 TIMING: 47725000 CPU: 83801.6, 0.00932045/step Wall: 83801.6, 0.00932045/step, 5.89 hours remaining, 3932.718750 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: 47725000 1922.5747 10569.9052 6883.0478 87.1935 -81691.4665 936.2025 0.0000 0.0000 24553.2968 -36739.2460 312.0265 -61292.5428 -36571.2597 310.7523 76.1010 92.6441 350309.1832 1.5168 1.7366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47725000 PRESSURE: 47725500 -318.068 -238.567 -0.842213 -238.567 -698.893 16.5047 -0.842213 16.5047 460.192 GPRESSURE: 47725500 -284.132 -213.248 95.4771 -260.152 -597.907 -30.1455 -39.8576 -31.2842 357.435 PRESSAVG: 47725500 -7.23085 -26.2795 9.10028 -26.2795 65.2308 -8.3375 9.10028 -8.3375 27.746 GPRESSAVG: 47725500 -9.18837 -26.0765 9.96755 -26.0245 65.0581 -8.15905 7.21125 -10.2396 28.4789 TIMING: 47725500 CPU: 83806.2, 0.00932488/step Wall: 83806.2, 0.00932488/step, 5.89151 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47725500 1966.3737 10431.5412 6885.0155 96.4865 -80930.0493 388.1109 0.0000 0.0000 24678.2875 -36484.2339 313.6149 -61162.5215 -36315.9717 312.2488 -185.5898 -174.8680 350595.1242 28.5820 28.1162 LDB: ============= START OF LOAD BALANCING ============== 83810.5 LDB: ============== END OF LOAD BALANCING =============== 83810.5 LDB: =============== DONE WITH MIGRATION ================ 83810.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83810.9 LDB: Largest compute 3083 load 0.045750 is 13.9% of average load 0.329097 LDB: Average compute 0.011229 is 3.4% of average load 0.329097 LDB: TIME 83810.9 LOAD: AVG 0.329097 MAX 0.352685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83810.9 LOAD: AVG 0.329097 MAX 0.352685 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83810.9 LOAD: AVG 0.329097 MAX 0.346753 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83810.9 LDB: =============== DONE WITH MIGRATION ================ 83810.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47726000 391.217 90.5999 -90.9889 90.5999 127.124 31.6391 -90.9889 31.6391 -342.095 GPRESSURE: 47726000 423.235 76.4109 -76.2196 138.311 79.4352 138.138 -89.0004 -69.8055 -277.778 PRESSAVG: 47726000 21.0573 -25.0068 28.9528 -25.0068 -7.73376 40.3553 28.9528 40.3553 -30.0718 GPRESSAVG: 47726000 22.366 -26.1259 29.7018 -24.4844 -7.96098 42.4731 28.9038 40.2682 -30.1099 TIMING: 47726000 CPU: 83810.9, 0.00932591/step Wall: 83810.9, 0.00932591/step, 5.89087 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47726000 1896.8329 10482.4591 6884.4304 83.5382 -81633.7376 778.8706 0.0000 0.0000 24525.2158 -36982.3904 311.6696 -61507.6062 -36798.4722 312.4434 58.7486 74.9640 351222.5790 -5.5828 -5.2350 PRESSURE: 47726500 127.38 434.466 -206.371 434.466 200.066 -6.85601 -206.371 -6.85601 338.088 GPRESSURE: 47726500 260.51 327.804 -227.777 254.238 228.263 45.0465 -123.136 256.814 250.927 PRESSAVG: 47726500 -38.5397 65.9479 -18.3793 65.9479 12.578 -12.883 -18.3793 -12.883 7.38723 GPRESSAVG: 47726500 -40.863 65.7965 -17.8202 64.1791 13.2513 -13.2452 -18.7476 -13.022 6.71162 TIMING: 47726500 CPU: 83815.5, 0.00926438/step Wall: 83815.5, 0.00926438/step, 5.85071 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47726500 1916.9886 10473.0764 6882.3085 79.2567 -81509.0244 730.7037 0.0000 0.0000 24458.3537 -36968.3367 310.8199 -61426.6904 -36787.5497 310.9186 221.8445 246.5665 350412.5264 -6.1915 -6.9667 PRESSURE: 47727000 56.9316 62.5383 152.572 62.5383 -184.244 117.41 152.572 117.41 181.453 GPRESSURE: 47727000 129.797 87.7137 65.534 208.789 -179.443 37.9582 -63.8851 151.84 175.146 PRESSAVG: 47727000 7.18981 31.7546 46.9136 31.7546 -53.3939 27.9212 46.9136 27.9212 -37.8816 GPRESSAVG: 47727000 9.08637 27.3788 46.5387 34.7998 -53.0935 27.4255 46.3406 30.2873 -37.1595 TIMING: 47727000 CPU: 83820.1, 0.00925704/step Wall: 83820.1, 0.00925704/step, 5.84479 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47727000 1922.7578 10451.6121 6842.4997 81.9634 -81557.9164 632.3134 0.0000 0.0000 24375.3623 -37251.4078 309.7653 -61626.7701 -37082.7309 309.7678 18.0467 41.8334 351762.9113 -28.0286 -27.0555 LDB: ============= START OF LOAD BALANCING ============== 83825.4 LDB: ============== END OF LOAD BALANCING =============== 83825.4 LDB: =============== DONE WITH MIGRATION ================ 83825.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83825.7 LDB: Largest compute 454 load 0.044422 is 13.5% of average load 0.328820 LDB: Average compute 0.011196 is 3.4% of average load 0.328820 LDB: TIME 83825.7 LOAD: AVG 0.32882 MAX 0.352633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83825.8 LOAD: AVG 0.32882 MAX 0.352633 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83825.8 LOAD: AVG 0.32882 MAX 0.346635 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83825.8 LDB: =============== DONE WITH MIGRATION ================ 83825.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47727500 -12.5193 -104.504 -88.3449 -104.504 -324.616 -72.4277 -88.3449 -72.4277 -10.0024 GPRESSURE: 47727500 82.5373 15.3214 -29.832 -86.5899 -365.011 -166.932 75.3549 94.9191 21.546 PRESSAVG: 47727500 53.1405 -4.58095 16.0688 -4.58095 -58.0573 42.9012 16.0688 42.9012 -22.5305 GPRESSAVG: 47727500 51.7885 -3.74968 15.912 -3.67147 -58.3333 41.3012 17.4006 43.7317 -22.4055 TIMING: 47727500 CPU: 83824.8, 0.00927061/step Wall: 83824.8, 0.00927061/step, 5.85207 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47727500 1898.7932 10492.8245 6918.3706 78.0157 -81656.3415 714.5097 0.0000 0.0000 24528.4259 -37025.4019 311.7104 -61553.8278 -36847.2523 310.2068 -115.7127 -86.9760 350396.6289 -9.1491 -9.6501 PRESSURE: 47728000 72.521 -206.03 218.402 -206.03 -293.245 -367.903 218.402 -367.903 85.532 GPRESSURE: 47728000 28.5563 -55.5296 161.136 -206.958 -189.26 -380.76 -20.8895 -258.439 120.623 PRESSAVG: 47728000 -18.0028 -12.03 12.4146 -12.03 -31.6243 -3.85773 12.4146 -3.85773 -16.9796 GPRESSAVG: 47728000 -19.4054 -11.6721 11.3236 -12.7728 -29.8394 -2.78901 11.9406 -3.15223 -17.6119 TIMING: 47728000 CPU: 83829.4, 0.00920967/step Wall: 83829.4, 0.00920967/step, 5.81233 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47728000 1947.0952 10492.1241 6819.7970 83.0820 -81361.1430 601.4861 0.0000 0.0000 24298.4179 -37119.1408 308.7875 -61417.5587 -36947.2789 310.2654 -45.0639 -13.3601 350072.6669 -22.2022 -22.2856 PRESSURE: 47728500 -381.363 -174.576 -349.744 -174.576 -112.337 182.275 -349.744 182.275 -123.975 GPRESSURE: 47728500 -307.823 -134.322 -343.302 -197.41 -179.084 255.036 -187.105 160.433 -121.242 PRESSAVG: 47728500 32.1662 22.439 -50.3552 22.439 -37.231 -0.533263 -50.3552 -0.533263 -3.7017 GPRESSAVG: 47728500 32.5657 21.2405 -47.5441 24.38 -35.3295 -1.8065 -51.1944 -0.791067 -4.92287 TIMING: 47728500 CPU: 83834, 0.00929647/step Wall: 83834, 0.00929647/step, 5.86582 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47728500 1874.6415 10423.1968 6923.7846 90.0697 -81446.3051 646.0494 0.0000 0.0000 24312.6699 -37175.8932 308.9686 -61488.5632 -37005.9998 309.8325 -205.8918 -202.7167 350060.2250 -2.9221 -2.5622 LDB: ============= START OF LOAD BALANCING ============== 83840.2 LDB: ============== END OF LOAD BALANCING =============== 83840.2 LDB: =============== DONE WITH MIGRATION ================ 83840.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83840.6 LDB: Largest compute 502 load 0.043218 is 13.1% of average load 0.330859 LDB: Average compute 0.011239 is 3.4% of average load 0.330859 LDB: TIME 83840.6 LOAD: AVG 0.330859 MAX 0.355845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83840.6 LOAD: AVG 0.330859 MAX 0.355845 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83840.6 LOAD: AVG 0.330859 MAX 0.348757 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83840.6 LDB: =============== DONE WITH MIGRATION ================ 83840.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47729000 3.94643 100.667 317.384 100.667 -502.855 235.611 317.384 235.611 59.9203 GPRESSURE: 47729000 111.936 118.188 390.109 59.8312 -568.892 258.511 249.174 166.491 57.468 PRESSAVG: 47729000 -42.3726 -22.3349 -23.6697 -22.3349 40.0136 -30.2701 -23.6697 -30.2701 -2.14146 GPRESSAVG: 47729000 -41.9806 -21.9209 -26.576 -21.9725 38.4784 -29.9981 -22.2216 -30.7799 -1.51682 TIMING: 47729000 CPU: 83838.7, 0.00928491/step Wall: 83838.7, 0.00928491/step, 5.85723 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47729000 1913.6027 10379.9662 6918.7204 102.0392 -81499.9513 722.9337 0.0000 0.0000 24378.6968 -37083.9925 309.8077 -61462.6893 -36906.1572 309.6315 -146.3295 -133.1626 350109.8796 -1.5001 -1.6730 PRESSURE: 47729500 19.1628 -26.4927 7.18886 -26.4927 -376.422 61.2314 7.18886 61.2314 9.55619 GPRESSURE: 47729500 118.618 122.216 -127.676 -78.8745 -393.392 -70.8518 199.697 246.353 -4.88218 PRESSAVG: 47729500 -66.6706 -44.5067 28.8015 -44.5067 60.8177 36.752 28.8015 36.752 -19.0405 GPRESSAVG: 47729500 -64.8031 -44.5935 29.881 -45.3828 60.8498 37.2862 28.1074 36.8066 -21.2998 TIMING: 47729500 CPU: 83843.3, 0.00925871/step Wall: 83843.3, 0.00925871/step, 5.83941 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47729500 1893.8345 10342.7289 6997.3257 101.4304 -81468.6814 571.6870 0.0000 0.0000 24279.1054 -37282.5694 308.5420 -61561.6749 -37118.7489 309.2872 -115.9012 -93.2185 350510.4398 -8.2978 -8.4177 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 -245.858 -154.561 -141.284 -154.561 144.87 35.6061 -141.284 35.6061 208.077 GPRESSURE: 47730000 -191.293 -66.7325 -247.076 -227.636 214.3 87.9053 10.3246 -56.6585 102.136 PRESSAVG: 47730000 -14.4203 7.5757 -49.9242 7.5757 -1.66233 24.5157 -49.9242 24.5157 -3.14665 GPRESSAVG: 47730000 -13.9593 7.00637 -49.2258 7.46325 -1.40496 26.0092 -49.2142 24.7708 -3.76907 TIMING: 47730000 CPU: 83847.9, 0.00926363/step Wall: 83847.9, 0.00926363/step, 5.84123 hours remaining, 3932.718750 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: 47730000 1811.5305 10218.1823 6907.7161 106.3416 -81524.4677 769.6333 0.0000 0.0000 24289.0952 -37421.9687 308.6690 -61711.0639 -37242.4044 308.9787 35.6966 41.7144 351396.8256 -6.4097 -6.3778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47730000 PRESSURE: 47730500 -275.647 -180.168 -24.7644 -180.168 45.4575 155.582 -24.7644 155.582 114.652 GPRESSURE: 47730500 -121.595 -222.341 -188.618 -244.766 -31.321 0.963725 -1.97936 38.8071 151.649 PRESSAVG: 47730500 -32.5949 -20.2835 -82.3025 -20.2835 44.3693 49.0178 -82.3025 49.0178 0.96552 GPRESSAVG: 47730500 -33.1254 -21.1897 -81.6137 -20.4903 45.1787 49.0417 -82.8517 49.415 -0.684975 TIMING: 47730500 CPU: 83852.6, 0.00930294/step Wall: 83852.6, 0.00930294/step, 5.86473 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47730500 1874.3275 10374.1811 6882.4299 86.0331 -81157.1562 468.5613 0.0000 0.0000 24366.0723 -37105.5510 309.6472 -61471.6233 -36928.8850 308.6628 -38.5125 -0.4224 351607.2268 4.2466 3.7894 LDB: ============= START OF LOAD BALANCING ============== 83855 LDB: ============== END OF LOAD BALANCING =============== 83855 LDB: =============== DONE WITH MIGRATION ================ 83855 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83855.4 LDB: Largest compute 502 load 0.044293 is 13.5% of average load 0.328374 LDB: Average compute 0.011234 is 3.4% of average load 0.328374 LDB: TIME 83855.4 LOAD: AVG 0.328374 MAX 0.361517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83855.4 LOAD: AVG 0.328374 MAX 0.361517 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83855.4 LOAD: AVG 0.328374 MAX 0.346214 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83855.4 LDB: =============== DONE WITH MIGRATION ================ 83855.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47731000 284.401 -33.4138 180.15 -33.4138 -307.896 -549.094 180.15 -549.094 -32.8932 GPRESSURE: 47731000 243.536 115.121 283.94 -113.545 -155.011 -481.96 292.659 -356.973 -36.3556 PRESSAVG: 47731000 -0.766954 11.1439 -4.22801 11.1439 -31.5729 -34.8856 -4.22801 -34.8856 -9.09794 GPRESSAVG: 47731000 -1.16166 11.8295 -0.868936 8.51453 -30.6258 -33.2741 -5.68631 -34.7166 -9.00948 TIMING: 47731000 CPU: 83857.3, 0.0093404/step Wall: 83857.3, 0.0093404/step, 5.88704 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47731000 1946.2109 10466.7475 6874.1722 90.2547 -81618.1980 824.5450 0.0000 0.0000 24372.9374 -37043.3303 309.7345 -61416.2677 -36865.9939 309.9554 -18.7961 17.3899 351232.2015 -13.8126 -13.5990 PRESSURE: 47731500 56.4971 -342.257 -5.79204 -342.257 -248.477 -105.707 -5.79204 -105.707 -390.392 GPRESSURE: 47731500 44.8546 -360.594 -63.0119 -130.608 -124.588 -121.382 -211.678 -58.9812 -369.367 PRESSAVG: 47731500 26.708 10.7335 6.43186 10.7335 -38.701 32.984 6.43186 32.984 8.48 GPRESSAVG: 47731500 27.1632 10.1804 4.3464 9.95691 -40.2774 32.2585 7.58917 32.2618 9.04043 TIMING: 47731500 CPU: 83861.9, 0.00927519/step Wall: 83861.9, 0.00927519/step, 5.84466 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47731500 1988.2970 10596.4783 6946.5265 88.5645 -81444.8566 532.7976 0.0000 0.0000 24468.3691 -36823.8235 310.9472 -61292.1926 -36634.1772 311.0215 -194.1242 -149.6999 350313.2363 -1.1710 -1.3579 PRESSURE: 47732000 -28.0461 270.854 293.128 270.854 -63.0893 -433.85 293.128 -433.85 -393.591 GPRESSURE: 47732000 46.2751 183.574 283.931 284.417 -64.7611 -330.65 89.9187 -300.392 -437.348 PRESSAVG: 47732000 36.1816 -25.6189 -12.6955 -25.6189 -67.9932 12.9098 -12.6955 12.9098 18.0547 GPRESSAVG: 47732000 35.8902 -25.5095 -13.2536 -27.704 -66.6629 13.2714 -12.4398 12.7319 17.8013 TIMING: 47732000 CPU: 83866.5, 0.00930774/step Wall: 83866.5, 0.00930774/step, 5.86388 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47732000 1904.0540 10547.6963 6892.3344 88.8668 -81462.6454 588.4010 0.0000 0.0000 24473.0075 -36968.2853 311.0062 -61441.2928 -36793.2163 310.4944 -161.5756 -151.9448 349902.0265 -4.5856 -4.3238 LDB: ============= START OF LOAD BALANCING ============== 83869.9 LDB: ============== END OF LOAD BALANCING =============== 83869.9 LDB: =============== DONE WITH MIGRATION ================ 83869.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83870.3 LDB: Largest compute 454 load 0.045900 is 13.9% of average load 0.330416 LDB: Average compute 0.011235 is 3.4% of average load 0.330416 LDB: TIME 83870.3 LOAD: AVG 0.330416 MAX 0.358456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83870.3 LOAD: AVG 0.330416 MAX 0.358456 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83870.3 LOAD: AVG 0.330416 MAX 0.348275 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83870.3 LDB: =============== DONE WITH MIGRATION ================ 83870.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47732500 494.031 -128.96 4.08177 -128.96 206.734 -34.0429 4.08177 -34.0429 -132.155 GPRESSURE: 47732500 534.282 -168.886 43.8817 -198.999 253.735 71.6645 95.2792 33.405 -203.2 PRESSAVG: 47732500 41.8848 -24.7751 -0.949336 -24.7751 -21.9486 18.0123 -0.949336 18.0123 -48.3722 GPRESSAVG: 47732500 42.6776 -24.3328 -1.03887 -23.0444 -22.6863 19.3952 0.519575 16.8392 -48.8149 TIMING: 47732500 CPU: 83871.2, 0.00932958/step Wall: 83871.2, 0.00932958/step, 5.87634 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47732500 1921.9655 10526.6225 6931.6407 92.6129 -81786.6998 800.0435 0.0000 0.0000 24429.7067 -37084.1079 310.4559 -61513.8147 -36904.9109 310.7045 189.5367 194.9388 350180.7947 -9.4787 -9.6079 PRESSURE: 47733000 -446.237 138.173 71.1852 138.173 115.906 -131.162 71.1852 -131.162 460.884 GPRESSURE: 47733000 -266.19 -1.04335 101.591 117.601 50.9312 -227.831 -106.28 -115.895 353.495 PRESSAVG: 47733000 7.16608 16.7125 12.6576 16.7125 -4.65293 40.411 12.6576 40.411 -6.05146 GPRESSAVG: 47733000 6.66154 16.0916 10.4012 14.094 -4.57646 38.3348 11.6459 41.6327 -5.47874 TIMING: 47733000 CPU: 83875.9, 0.00933582/step Wall: 83875.9, 0.00933582/step, 5.87897 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47733000 1948.5137 10521.6870 6946.6096 89.5270 -81553.0260 700.2674 0.0000 0.0000 24235.0855 -37111.3357 307.9826 -61346.4213 -36932.0725 309.8658 43.5177 46.0788 351421.9193 -1.1794 -1.1312 PRESSURE: 47733500 -689.554 -43.6831 -67.3084 -43.6831 176.157 -157.309 -67.3084 -157.309 -255.053 GPRESSURE: 47733500 -638.318 -53.4826 -99.9206 -20.8872 196.555 -149.176 -57.9348 -250.975 -319.726 PRESSAVG: 47733500 76.884 47.5029 -21.4797 47.5029 -48.1138 -2.60457 -21.4797 -2.60457 33.3147 GPRESSAVG: 47733500 76.3685 49.5005 -18.6904 47.8055 -46.9433 -2.42669 -24.0105 -2.28979 32.8677 TIMING: 47733500 CPU: 83880.5, 0.0093059/step Wall: 83880.5, 0.0093059/step, 5.85884 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47733500 1923.6038 10441.8380 6937.8667 87.4381 -81068.5572 299.8560 0.0000 0.0000 24323.5242 -37054.4303 309.1065 -61377.9546 -36876.6017 310.3710 -256.1502 -253.8297 351344.6985 20.6950 20.7643 LDB: ============= START OF LOAD BALANCING ============== 83884.9 LDB: ============== END OF LOAD BALANCING =============== 83884.9 LDB: =============== DONE WITH MIGRATION ================ 83884.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83885.2 LDB: Largest compute 454 load 0.043104 is 13.1% of average load 0.328762 LDB: Average compute 0.011256 is 3.4% of average load 0.328762 LDB: TIME 83885.2 LOAD: AVG 0.328762 MAX 0.355351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83885.2 LOAD: AVG 0.328762 MAX 0.355351 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83885.2 LOAD: AVG 0.328762 MAX 0.346556 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83885.2 LDB: =============== DONE WITH MIGRATION ================ 83885.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47734000 103.781 144.533 -529.891 144.533 342.392 106.169 -529.891 106.169 9.54376 GPRESSURE: 47734000 238.066 132.294 -604.565 168.628 349.28 29.3777 -427.541 96.5689 -106.028 PRESSAVG: 47734000 -50.4351 25.1576 -47.7171 25.1576 82.7553 -18.7353 -47.7171 -18.7353 14.259 GPRESSAVG: 47734000 -50.3797 25.1266 -48.5453 23.5113 82.8714 -18.6882 -45.1582 -18.2862 13.9845 TIMING: 47734000 CPU: 83885.2, 0.00928638/step Wall: 83885.2, 0.00928638/step, 5.84526 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47734000 1895.3761 10439.6458 6867.0813 96.9448 -81503.9260 671.4086 0.0000 0.0000 24703.6200 -36829.8496 313.9368 -61533.4695 -36654.7625 311.0630 151.9056 160.4397 350717.5269 15.5264 15.4920 PRESSURE: 47734500 -81.9457 72.4 -68.1377 72.4 -126.727 -95.0747 -68.1377 -95.0747 -322.547 GPRESSURE: 47734500 -143.021 63.8894 37.0831 144.673 -130.383 -114.291 -39.1653 22.2389 -244.883 PRESSAVG: 47734500 28.3864 5.29979 -58.1352 5.29979 -16.4644 -11.0202 -58.1352 -11.0202 3.54885 GPRESSAVG: 47734500 29.5369 5.37168 -58.4512 4.48029 -17.6743 -11.7295 -59.2131 -12.777 1.5132 TIMING: 47734500 CPU: 83889.8, 0.00931533/step Wall: 83889.8, 0.00931533/step, 5.86219 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47734500 1929.9869 10416.7836 6911.6739 77.9159 -81336.1120 651.6231 0.0000 0.0000 24379.0964 -36969.0322 309.8127 -61348.1286 -36793.7308 311.2652 -177.0733 -172.7621 350061.6403 5.1569 4.4586 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 -518.275 207.77 -41.615 207.77 -218.734 -80.4344 -41.615 -80.4344 -258.142 GPRESSURE: 47735000 -397.36 251.249 -21.9204 -55.768 -137.361 38.1613 111.159 -13.2675 -349.293 PRESSAVG: 47735000 45.5152 17.3501 12.6258 17.3501 15.101 -14.6196 12.6258 -14.6196 22.6645 GPRESSAVG: 47735000 46.5084 16.527 13.2199 18.3816 14.3293 -14.864 11.9536 -15.2725 23.8839 TIMING: 47735000 CPU: 83894.5, 0.00931899/step Wall: 83894.5, 0.00931899/step, 5.8632 hours remaining, 3932.718750 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: 47735000 1902.9174 10326.2366 6912.0680 99.4878 -81167.3391 480.3558 0.0000 0.0000 24371.2357 -37075.0378 309.7128 -61446.2735 -36891.0342 310.9653 -331.7169 -294.6712 351340.1657 27.7602 28.2405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47735000 LDB: ============= START OF LOAD BALANCING ============== 83899.7 LDB: ============== END OF LOAD BALANCING =============== 83899.7 LDB: =============== DONE WITH MIGRATION ================ 83899.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83900.1 LDB: Largest compute 3083 load 0.045468 is 13.8% of average load 0.329742 LDB: Average compute 0.011248 is 3.4% of average load 0.329742 LDB: TIME 83900.1 LOAD: AVG 0.329742 MAX 0.359494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83900.1 LOAD: AVG 0.329742 MAX 0.359494 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83900.1 LOAD: AVG 0.329742 MAX 0.34634 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83900.1 LDB: =============== DONE WITH MIGRATION ================ 83900.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47735500 -34.3373 -371.05 -150.261 -371.05 -129.64 288.121 -150.261 288.121 -201.952 GPRESSURE: 47735500 -29.9549 -375.903 -145.156 -386.015 -78.1791 181.646 -32.2104 335.813 -166.933 PRESSAVG: 47735500 -67.9007 42.7164 26.6914 42.7164 -22.9526 17.3521 26.6914 17.3521 -17.2139 GPRESSAVG: 47735500 -68.6684 41.1364 27.3889 43.8007 -24.7313 20.291 26.1198 16.3112 -15.3174 TIMING: 47735500 CPU: 83899.1, 0.00929133/step Wall: 83899.1, 0.00929133/step, 5.84451 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47735500 2018.4903 10514.6835 6849.4179 92.3522 -81497.7465 614.8142 0.0000 0.0000 24392.1531 -37015.8352 309.9787 -61407.9883 -36833.3197 310.8076 -121.9762 -91.6889 350403.0731 -36.0224 -36.2391 PRESSURE: 47736000 28.9098 -51.7357 90.3071 -51.7357 81.0944 7.95425 90.3071 7.95425 0.40698 GPRESSURE: 47736000 -112.286 -40.5867 222.038 132.949 313.419 78.411 -112.8 74.5444 27.0691 PRESSAVG: 47736000 46.5674 61.4439 45.6941 61.4439 14.9516 -18.0124 45.6941 -18.0124 21.5926 GPRESSAVG: 47736000 45.6796 62.2681 45.936 58.7982 14.07 -18.1125 44.0683 -19.2855 21.0378 TIMING: 47736000 CPU: 83903.8, 0.00926431/step Wall: 83903.8, 0.00926431/step, 5.82622 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47736000 1871.9697 10362.2860 6882.6090 84.9192 -81576.7415 734.2380 0.0000 0.0000 24431.8455 -37208.8740 310.4831 -61640.7195 -37028.3827 310.5628 36.8037 76.0676 351285.1988 27.7039 26.9291 PRESSURE: 47736500 90.8694 305.874 353.665 305.874 -352.663 -132.171 353.665 -132.171 -12.8537 GPRESSURE: 47736500 66.4602 374.347 294.096 163.145 -267.574 -166.508 493.106 -133.503 34.2475 PRESSAVG: 47736500 48.6221 31.9365 0.958353 31.9365 -17.1854 47.8337 0.958353 47.8337 -2.88838 GPRESSAVG: 47736500 48.7388 32.4615 0.299319 32.5062 -19.6137 47.7299 3.02538 47.4254 -3.15599 TIMING: 47736500 CPU: 83908.4, 0.00929048/step Wall: 83908.4, 0.00929048/step, 5.84139 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47736500 1920.2535 10616.3823 6856.3998 85.7908 -81627.2615 832.5051 0.0000 0.0000 24354.7519 -36961.1780 309.5034 -61315.9299 -36780.7701 310.2651 -91.5492 -55.6220 352577.9992 9.5161 8.6564 LDB: ============= START OF LOAD BALANCING ============== 83914.6 LDB: ============== END OF LOAD BALANCING =============== 83914.6 LDB: =============== DONE WITH MIGRATION ================ 83914.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83915 LDB: Largest compute 502 load 0.043954 is 13.3% of average load 0.329981 LDB: Average compute 0.011226 is 3.4% of average load 0.329981 LDB: TIME 83915 LOAD: AVG 0.329981 MAX 0.352819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83915 LOAD: AVG 0.329981 MAX 0.352819 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83915 LOAD: AVG 0.329981 MAX 0.347828 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83915 LDB: =============== DONE WITH MIGRATION ================ 83915 Info: useSync: 1 useProxySync: 0 PRESSURE: 47737000 177.073 76.0899 274.274 76.0899 -47.1303 3.20973 274.274 3.20973 111.245 GPRESSURE: 47737000 113.053 189.984 449.272 211.104 69.0733 6.19278 376.034 4.52613 116.684 PRESSAVG: 47737000 -61.663 18.3364 60.339 18.3364 24.6009 7.85134 60.339 7.85134 -15.6295 GPRESSAVG: 47737000 -62.1091 19.8125 60.3703 19.473 24.0224 8.66942 61.0199 6.44254 -15.3442 TIMING: 47737000 CPU: 83913.1, 0.00928728/step Wall: 83913.1, 0.00928728/step, 5.83808 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47737000 1916.5191 10522.0996 6901.3299 89.4485 -81461.4497 663.6014 0.0000 0.0000 24416.4407 -36952.0106 310.2873 -61368.4513 -36777.7468 311.4174 80.3960 99.6034 352120.7756 -17.5639 -17.8103 PRESSURE: 47737500 286.333 156.483 -1.29386 156.483 525.412 -95.4436 -1.29386 -95.4436 -260.578 GPRESSURE: 47737500 378.145 228.975 -122.506 149.362 472.973 -101.621 -54.567 -136.98 -242.724 PRESSAVG: 47737500 43.642 41.5896 -21.5575 41.5896 -27.5735 35.9205 -21.5575 35.9205 10.0387 GPRESSAVG: 47737500 41.465 39.1877 -21.1375 41.2772 -27.1916 35.4214 -21.149 36.2118 10.0118 TIMING: 47737500 CPU: 83917.7, 0.00930147/step Wall: 83917.7, 0.00930147/step, 5.84572 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47737500 1911.8727 10531.6537 6852.8573 92.0518 -81838.6281 890.6822 0.0000 0.0000 24442.1494 -37117.3610 310.6140 -61559.5104 -36949.5030 310.7055 183.7223 202.7982 351279.9643 8.7024 8.0951 PRESSURE: 47738000 625.241 -268.087 362.77 -268.087 259.17 -194.895 362.77 -194.895 -102.234 GPRESSURE: 47738000 526.46 -289.578 287.441 -143.409 283.077 -24.2033 404.467 -228.056 23.0087 PRESSAVG: 47738000 -24.4216 21.5928 5.624 21.5928 6.0248 21.1153 5.624 21.1153 7.15466 GPRESSAVG: 47738000 -23.2173 23.3986 7.30297 21.9067 4.85414 20.1507 6.05581 20.2622 6.1352 TIMING: 47738000 CPU: 83922.3, 0.00921129/step Wall: 83922.3, 0.00921129/step, 5.78776 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47738000 1965.8555 10437.9037 6915.0662 87.8916 -81698.0388 814.8137 0.0000 0.0000 24355.1017 -37121.4064 309.5078 -61476.5081 -36954.3486 309.8970 260.7258 277.5154 351186.6861 -3.7474 -4.0760 PRESSURE: 47738500 -26.0507 247.322 113.272 247.322 -182.411 -54.1975 113.272 -54.1975 -39.4689 GPRESSURE: 47738500 -219.14 116.981 219.438 216.308 -133.046 29.6006 205.759 62.093 73.6436 PRESSAVG: 47738500 36.5047 -14.0812 18.365 -14.0812 -57.3551 17.5887 18.365 17.5887 21.7886 GPRESSAVG: 47738500 36.8804 -14.5687 19.0033 -12.5276 -56.3719 16.6313 19.5444 18.5684 21.838 TIMING: 47738500 CPU: 83926.9, 0.0092434/step Wall: 83926.9, 0.0092434/step, 5.80665 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47738500 1901.7889 10585.1233 6868.2320 86.1426 -81650.7700 699.2843 0.0000 0.0000 24504.9160 -37005.2829 311.4117 -61510.1989 -36826.7813 310.3192 -82.6435 -92.8476 351063.8860 0.3128 0.7822 LDB: ============= START OF LOAD BALANCING ============== 83929.4 LDB: ============== END OF LOAD BALANCING =============== 83929.4 LDB: =============== DONE WITH MIGRATION ================ 83929.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83929.8 LDB: Largest compute 454 load 0.045906 is 14.0% of average load 0.328207 LDB: Average compute 0.011222 is 3.4% of average load 0.328207 LDB: TIME 83929.8 LOAD: AVG 0.328207 MAX 0.353675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83929.8 LOAD: AVG 0.328207 MAX 0.353675 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83929.8 LOAD: AVG 0.328207 MAX 0.345979 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83929.8 LDB: =============== DONE WITH MIGRATION ================ 83929.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47739000 -574.15 545.61 -113.091 545.61 -313.959 49.2159 -113.091 49.2159 23.7102 GPRESSURE: 47739000 -611.726 285.863 83.3316 560.27 -266.412 92.8535 -109.352 -39.1776 92.205 PRESSAVG: 47739000 -4.20218 -7.00642 -16.7778 -7.00642 -9.41981 20.835 -16.7778 20.835 -1.85213 GPRESSAVG: 47739000 -5.90215 -7.99291 -17.4303 -8.68034 -9.76717 21.6247 -19.0646 20.9965 -1.92428 TIMING: 47739000 CPU: 83931.5, 0.00922203/step Wall: 83931.5, 0.00922203/step, 5.79195 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47739000 1940.6411 10435.6552 6889.7869 87.0675 -81506.0708 663.5849 0.0000 0.0000 24493.7337 -36995.6015 311.2696 -61489.3352 -36814.0543 310.5736 -288.1330 -261.9778 351275.0833 -5.1580 -5.8645 PRESSURE: 47739500 650.488 255.81 189.119 255.81 429.426 -226.799 189.119 -226.799 -192.489 GPRESSURE: 47739500 644.437 96.4261 178.338 251.213 471.315 -117.141 174.401 -111.572 -202.845 PRESSAVG: 47739500 -4.96533 -3.54345 -53.7443 -3.54345 -42.1402 5.9044 -53.7443 5.9044 -3.70262 GPRESSAVG: 47739500 -5.99105 -4.51324 -55.3302 -3.0756 -41.2525 5.71677 -53.4585 6.18642 -1.93232 TIMING: 47739500 CPU: 83936.2, 0.00922031/step Wall: 83936.2, 0.00922031/step, 5.78958 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47739500 1935.6875 10471.8195 6829.1104 95.1445 -81558.3662 888.4242 0.0000 0.0000 24519.3678 -36818.8123 311.5953 -61338.1801 -36641.2514 311.2918 295.8082 304.3023 350828.5190 -16.9360 -16.3920 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 652.196 33.6715 -2.88226 33.6715 307.939 380.873 -2.88226 380.873 140.411 GPRESSURE: 47740000 540.633 131.829 100.476 -19.7127 308.102 442.255 -27.6309 242.983 287.806 PRESSAVG: 47740000 62.4799 2.94385 -29.1093 2.94385 -73.6646 12.8565 -29.1093 12.8565 -25.0406 GPRESSAVG: 47740000 62.8352 2.67217 -28.9195 4.58126 -75.5068 12.2068 -28.6187 12.8249 -24.576 TIMING: 47740000 CPU: 83940.8, 0.00925345/step Wall: 83940.8, 0.00925345/step, 5.80911 hours remaining, 3932.718750 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: 47740000 1921.4700 10551.0641 6902.9740 91.7845 -81652.7817 766.2484 0.0000 0.0000 24457.6364 -36961.6043 310.8108 -61419.2407 -36783.2709 311.3585 366.8488 378.8469 350685.5134 -12.0751 -12.4159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47740000 LDB: ============= START OF LOAD BALANCING ============== 83944.2 LDB: ============== END OF LOAD BALANCING =============== 83944.2 LDB: =============== DONE WITH MIGRATION ================ 83944.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83944.6 LDB: Largest compute 454 load 0.043905 is 13.4% of average load 0.328393 LDB: Average compute 0.011259 is 3.4% of average load 0.328393 LDB: TIME 83944.6 LOAD: AVG 0.328393 MAX 0.356057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83944.6 LOAD: AVG 0.328393 MAX 0.356057 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83944.6 LOAD: AVG 0.328393 MAX 0.346116 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83944.6 LDB: =============== DONE WITH MIGRATION ================ 83944.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47740500 161.367 -24.8914 2.76939 -24.8914 -84.7562 -467.269 2.76939 -467.269 -224.121 GPRESSURE: 47740500 286.44 44.638 -101.229 -33.0705 -43.5257 -431.873 -94.9714 -475.066 -309.463 PRESSAVG: 47740500 63.8056 -18.328 -26.4793 -18.328 -70.1476 36.4147 -26.4793 36.4147 -15.4717 GPRESSAVG: 47740500 64.7704 -18.1106 -27.0139 -17.4171 -69.9548 35.9869 -25.8782 34.4505 -14.9757 TIMING: 47740500 CPU: 83945.4, 0.00932044/step Wall: 83945.4, 0.00932044/step, 5.84987 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47740500 1891.6010 10398.9838 6861.2873 83.8013 -81180.7090 633.5431 0.0000 0.0000 24613.6554 -36697.8372 312.7935 -61311.4926 -36509.6855 310.6793 -49.1702 -22.1829 351543.6900 -7.2712 -6.7200 PRESSURE: 47741000 -311.671 -85.9248 -138.958 -85.9248 -27.0186 -357.374 -138.958 -357.374 11.2511 GPRESSURE: 47741000 -285.597 -261.197 -224.641 124.073 -114.791 -266.448 -160.729 -315.176 133.471 PRESSAVG: 47741000 -27.0471 14.4662 -20.4978 14.4662 -14.9008 -50.2372 -20.4978 -50.2372 -27.5462 GPRESSAVG: 47741000 -27.0769 14.1983 -19.943 16.1785 -15.3118 -50.8741 -21.4584 -47.534 -27.749 TIMING: 47741000 CPU: 83950.1, 0.00927286/step Wall: 83950.1, 0.00927286/step, 5.81872 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47741000 1935.6288 10458.0610 6906.6035 85.4972 -81563.4363 658.9052 0.0000 0.0000 24425.1769 -37093.5637 310.3983 -61518.7406 -36910.9029 311.0246 -109.1460 -88.9724 350537.0877 -23.1647 -23.3792 PRESSURE: 47741500 -772.781 -16.123 20.2105 -16.123 -811.045 -123.35 20.2105 -123.35 -231.454 GPRESSURE: 47741500 -828.981 85.3578 50.6549 -49.1687 -778.924 9.98368 -17.0468 -355.911 -174.228 PRESSAVG: 47741500 -21.0476 -0.801744 -39.953 -0.801744 73.7434 22.9834 -39.953 22.9834 -21.3739 GPRESSAVG: 47741500 -20.209 0.993823 -40.7592 -1.23994 72.7238 23.951 -40.0922 22.5803 -20.6403 TIMING: 47741500 CPU: 83954.7, 0.00927736/step Wall: 83954.7, 0.00927736/step, 5.82025 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47741500 1980.5472 10463.9904 6897.1479 94.2290 -81332.9024 476.1048 0.0000 0.0000 24427.8644 -36993.0188 310.4325 -61420.8832 -36813.5416 309.9906 -605.0937 -594.0442 351166.7282 10.4407 10.6248 LDB: ============= START OF LOAD BALANCING ============== 83959 LDB: ============== END OF LOAD BALANCING =============== 83959 LDB: =============== DONE WITH MIGRATION ================ 83959 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83959.4 LDB: Largest compute 732 load 0.043939 is 13.4% of average load 0.328238 LDB: Average compute 0.011241 is 3.4% of average load 0.328238 LDB: TIME 83959.4 LOAD: AVG 0.328238 MAX 0.349135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83959.4 LOAD: AVG 0.328238 MAX 0.349135 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83959.4 LOAD: AVG 0.328238 MAX 0.344925 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83959.4 LDB: =============== DONE WITH MIGRATION ================ 83959.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47742000 -427.524 4.02164 1.13341 4.02164 -236.487 -134.914 1.13341 -134.914 -428.809 GPRESSURE: 47742000 -455.913 38.237 -92.5434 183.065 -194.969 -184.879 -89.0877 -191.117 -424.008 PRESSAVG: 47742000 -2.16039 29.9266 25.5338 29.9266 -14.9732 -44.5329 25.5338 -44.5329 1.1242 GPRESSAVG: 47742000 -1.14903 28.2396 27.1085 30.4001 -14.4573 -42.7822 23.7905 -43.4147 -1.72771 TIMING: 47742000 CPU: 83959.4, 0.00927355/step Wall: 83959.4, 0.00927355/step, 5.81658 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47742000 1984.4823 10495.5202 6852.6124 95.7905 -81362.4251 474.8920 0.0000 0.0000 24359.8732 -37099.2545 309.5684 -61459.1277 -36918.9934 310.2585 -364.2733 -358.2969 350679.8111 -5.3365 -5.7780 PRESSURE: 47742500 150.841 6.36365 472.403 6.36365 36.5278 -9.16892 472.403 -9.16892 361.493 GPRESSURE: 47742500 62.3914 -23.1752 499.071 -63.9322 169.092 167.316 221.798 -171.954 376.823 PRESSAVG: 47742500 4.68236 -9.43417 18.6615 -9.43417 -37.5137 -5.5004 18.6615 -5.5004 -9.93526 GPRESSAVG: 47742500 5.05151 -9.18759 17.9125 -10.3277 -36.321 -6.0735 21.1275 -7.02251 -10.1282 TIMING: 47742500 CPU: 83964, 0.00926902/step Wall: 83964, 0.00926902/step, 5.81245 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47742500 1937.0550 10451.4427 6910.8713 79.9213 -81484.7128 526.4849 0.0000 0.0000 24429.5008 -37149.4369 310.4533 -61578.9377 -36973.6089 309.2660 182.9538 202.7688 349530.7113 -14.2555 -13.7992 PRESSURE: 47743000 176.806 78.0749 -50.5873 78.0749 -19.4231 -154.445 -50.5873 -154.445 -447.512 GPRESSURE: 47743000 140.123 30.2017 -113.175 101.357 -12.1816 -172.436 103.72 -133.134 -328.602 PRESSAVG: 47743000 27.5423 -2.62814 -35.2888 -2.62814 -40.2016 2.23095 -35.2888 2.23095 -16.2325 GPRESSAVG: 47743000 27.839 -2.089 -35.8462 -3.25842 -40.2269 2.20184 -34.6349 -0.509592 -16.8909 TIMING: 47743000 CPU: 83968.7, 0.00932243/step Wall: 83968.7, 0.00932243/step, 5.84465 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47743000 1884.2488 10426.9609 6859.2775 95.0641 -81329.7664 522.0180 0.0000 0.0000 24195.3444 -37346.8526 307.4776 -61542.1970 -37173.7186 308.6949 -96.7096 -66.8871 348666.4759 -9.6306 -9.7596 LDB: ============= START OF LOAD BALANCING ============== 83973.9 LDB: ============== END OF LOAD BALANCING =============== 83973.9 LDB: =============== DONE WITH MIGRATION ================ 83973.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83974.3 LDB: Largest compute 3084 load 0.045145 is 13.7% of average load 0.328951 LDB: Average compute 0.011230 is 3.4% of average load 0.328951 LDB: TIME 83974.3 LOAD: AVG 0.328951 MAX 0.365359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83974.3 LOAD: AVG 0.328951 MAX 0.365359 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83974.3 LOAD: AVG 0.328951 MAX 0.346591 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83974.3 LDB: =============== DONE WITH MIGRATION ================ 83974.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47743500 -293.402 87.5137 320.029 87.5137 109.011 173.966 320.029 173.966 -308.785 GPRESSURE: 47743500 -242.102 -102.326 219.124 124.283 97.2276 150.813 291.38 -0.143526 -276.825 PRESSAVG: 47743500 15.1071 7.9909 50.6324 7.9909 15.5877 -3.01246 50.6324 -3.01246 -17.8958 GPRESSAVG: 47743500 14.6216 6.4401 49.2772 7.60471 15.6849 -5.72485 51.2236 -1.08718 -15.467 TIMING: 47743500 CPU: 83973.3, 0.00932069/step Wall: 83973.3, 0.00932069/step, 5.84226 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47743500 1914.6412 10285.6648 6943.3379 85.2844 -81277.5352 497.8922 0.0000 0.0000 24465.7610 -37084.9536 310.9141 -61550.7147 -36912.4328 309.4607 -164.3921 -140.5662 350535.3410 4.2663 4.9465 PRESSURE: 47744000 57.9956 98.7343 96.9619 98.7343 -561.101 -39.1116 96.9619 -39.1116 -82.6559 GPRESSURE: 47744000 129.302 149.24 133.512 -18.5109 -459.33 -50.0557 160.857 -232.356 -200.657 PRESSAVG: 47744000 22.8778 -18.0732 89.258 -18.0732 -44.5613 -8.46201 89.258 -8.46201 7.0028 GPRESSAVG: 47744000 24.3757 -19.0775 91.7895 -16.9162 -43.7309 -7.43352 90.077 -9.61005 7.04535 TIMING: 47744000 CPU: 83977.9, 0.00923706/step Wall: 83977.9, 0.00923706/step, 5.78856 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47744000 1918.6064 10557.9299 6805.3944 89.0407 -81423.5631 688.5041 0.0000 0.0000 24312.1151 -37051.9724 308.9615 -61364.0875 -36880.3939 309.4668 -195.2538 -176.8954 351076.2560 -4.8936 -4.1033 PRESSURE: 47744500 -607.957 8.15377 183.639 8.15377 -184.542 174.985 183.639 174.985 -254.152 GPRESSURE: 47744500 -629.343 -196.066 134.736 63.1044 -178.95 81.3083 331.791 40.0097 -222.12 PRESSAVG: 47744500 30.4882 63.1194 -1.50633 63.1194 -12.3304 -56.25 -1.50633 -56.25 -18.6516 GPRESSAVG: 47744500 30.5813 65.2899 -0.70453 62.7478 -12.5007 -56.0476 -0.56458 -56.36 -19.2183 TIMING: 47744500 CPU: 83982.6, 0.00939032/step Wall: 83982.6, 0.00939032/step, 5.8833 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47744500 1935.5237 10307.9275 6893.3353 99.4213 -81178.6863 565.0122 0.0000 0.0000 24690.0201 -36687.4462 313.7640 -61377.4663 -36509.1980 310.8787 -348.8838 -343.4708 350030.1436 -0.1646 -0.3792 LDB: ============= START OF LOAD BALANCING ============== 83988.8 LDB: ============== END OF LOAD BALANCING =============== 83988.8 LDB: =============== DONE WITH MIGRATION ================ 83988.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83989.2 LDB: Largest compute 3084 load 0.045443 is 13.8% of average load 0.328841 LDB: Average compute 0.011243 is 3.4% of average load 0.328841 LDB: TIME 83989.2 LOAD: AVG 0.328841 MAX 0.371029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 83989.2 LOAD: AVG 0.328841 MAX 0.371029 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 83989.2 LOAD: AVG 0.328841 MAX 0.345091 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 83989.2 LDB: =============== DONE WITH MIGRATION ================ 83989.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47745000 WRITING COORDINATES TO RESTART FILE AT STEP 47745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47745000 -72.2975 58.5096 -223.456 58.5096 -290.072 -228.555 -223.456 -228.555 362.829 GPRESSURE: 47745000 -0.9794 70.6788 -176.372 123.784 -287.446 -325.299 -102.902 -319.185 338.904 PRESSAVG: 47745000 1.86727 30.2677 -8.94129 30.2677 -39.4322 -43.9746 -8.94129 -43.9746 6.05559 GPRESSAVG: 47745000 2.06451 29.6599 -9.22743 28.9014 -38.8624 -42.7346 -8.97248 -44.1818 5.09428 TIMING: 47745000 CPU: 83987.3, 0.00939598/step Wall: 83987.3, 0.00939598/step, 5.88554 hours remaining, 3932.718750 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: 47745000 1881.0753 10381.5247 6894.1971 92.2650 -81441.7838 693.4015 0.0000 0.0000 24619.0089 -36880.3114 312.8616 -61499.3202 -36700.8407 311.5082 0.1533 16.8263 349225.4103 -10.5031 -10.5679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47745000 PRESSURE: 47745500 108.84 -24.2163 -269.967 -24.2163 254.71 127.043 -269.967 127.043 55.8809 GPRESSURE: 47745500 85.7623 -55.5962 -188.873 104.085 161.682 8.24322 -228.095 81.5534 192.159 PRESSAVG: 47745500 33.1637 54.9257 -5.92917 54.9257 -39.935 -69.5547 -5.92917 -69.5547 -22.4186 GPRESSAVG: 47745500 31.5932 55.3232 -5.7038 56.4181 -40.9804 -70.8855 -8.19103 -70.4839 -22.3556 TIMING: 47745500 CPU: 83992, 0.00928084/step Wall: 83992, 0.00928084/step, 5.81213 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47745500 1939.2196 10350.0450 6912.1542 97.7267 -81589.0919 697.9142 0.0000 0.0000 24651.9791 -36940.0531 313.2806 -61592.0322 -36759.1897 312.2169 139.8105 146.5344 349051.3166 -9.7300 -10.5809 PRESSURE: 47746000 -739.636 300.92 -116.377 300.92 -304.323 -7.89345 -116.377 -7.89345 -213.792 GPRESSURE: 47746000 -586.361 423.348 -24.4581 360.619 -317.361 61.9731 -310.924 27.8541 -309.993 PRESSAVG: 47746000 70.9022 34.7018 0.0330417 34.7018 -19.1685 -5.09558 0.0330416 -5.09558 1.20986 GPRESSAVG: 47746000 69.034 33.8677 -0.0683957 35.6711 -21.1271 -4.05534 1.56366 -4.48853 0.807337 TIMING: 47746000 CPU: 83996.6, 0.00923034/step Wall: 83996.6, 0.00923034/step, 5.77922 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47746000 1908.5779 10469.4741 6910.6800 92.3698 -81509.3349 518.9558 0.0000 0.0000 24289.5184 -37319.7588 308.6744 -61609.2772 -37149.2212 309.8204 -419.2504 -404.5716 350247.4945 17.6478 16.2381 PRESSURE: 47746500 -295.535 -27.0583 92.6621 -27.0583 -116.294 202.916 92.6621 202.916 -225.423 GPRESSURE: 47746500 -214.778 37.3287 -4.80427 95.5877 -242.185 119.304 231.527 126.352 -60.0854 PRESSAVG: 47746500 2.40334 8.31799 -34.4143 8.31799 -86.7279 -13.2135 -34.4143 -13.2135 -14.9493 GPRESSAVG: 47746500 3.78719 8.38213 -35.1329 8.66 -88.0028 -13.9955 -32.9388 -14.3575 -13.9558 TIMING: 47746500 CPU: 84001.2, 0.00928963/step Wall: 84001.2, 0.00928963/step, 5.81505 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47746500 1878.3517 10427.6638 6853.4875 86.4860 -81255.5111 367.2205 0.0000 0.0000 24330.2969 -37312.0046 309.1926 -61642.3015 -37130.8687 309.0120 -212.4174 -172.3494 349752.4669 -33.0913 -32.7238 LDB: ============= START OF LOAD BALANCING ============== 84003.7 LDB: ============== END OF LOAD BALANCING =============== 84003.7 LDB: =============== DONE WITH MIGRATION ================ 84003.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84004.1 LDB: Largest compute 3083 load 0.045535 is 13.9% of average load 0.328690 LDB: Average compute 0.011256 is 3.4% of average load 0.328690 LDB: TIME 84004.1 LOAD: AVG 0.32869 MAX 0.358818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84004.1 LOAD: AVG 0.32869 MAX 0.358818 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84004.1 LOAD: AVG 0.32869 MAX 0.345452 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84004.1 LDB: =============== DONE WITH MIGRATION ================ 84004.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47747000 460.328 36.1804 18.9296 36.1804 244.687 345.425 18.9296 345.425 -900.462 GPRESSURE: 47747000 558.471 162.442 42.1984 72.1916 104.072 284.837 -67.4274 391.971 -851.041 PRESSAVG: 47747000 -48.2151 40.3041 -29.3216 40.3041 51.4444 -8.15056 -29.3216 -8.15056 16.0154 GPRESSAVG: 47747000 -48.5044 42.1342 -29.2639 42.2176 52.9817 -8.17436 -29.5074 -8.64759 15.658 TIMING: 47747000 CPU: 84005.9, 0.0092974/step Wall: 84005.9, 0.0092974/step, 5.81862 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47747000 1838.4339 10464.9391 6867.4193 89.8613 -81452.7187 588.8642 0.0000 0.0000 24415.8362 -37187.3646 310.2796 -61603.2008 -37012.2779 309.2625 -65.1489 -62.8329 350524.0305 6.4149 6.7118 PRESSURE: 47747500 -356.226 231.797 -51.3343 231.797 -341.108 -85.5765 -51.3343 -85.5765 -391.055 GPRESSURE: 47747500 -378.076 323.237 -10.0792 192.905 -360.153 -54.4917 -72.6554 42.0651 -355.917 PRESSAVG: 47747500 -65.2975 20.0075 -3.17773 20.0075 84.3668 0.285544 -3.17773 0.285544 17.5485 GPRESSAVG: 47747500 -66.2747 20.3163 -3.27598 18.8952 83.9091 0.33269 -4.42392 2.30829 18.8018 TIMING: 47747500 CPU: 84010.5, 0.00924369/step Wall: 84010.5, 0.00924369/step, 5.78372 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47747500 1967.8249 10433.8379 6888.2281 92.3615 -81220.2065 588.5326 0.0000 0.0000 24356.2696 -36893.1518 309.5226 -61249.4215 -36708.7167 310.4602 -362.7960 -364.7155 350382.2262 12.2059 12.1454 PRESSURE: 47748000 -186.123 -182.807 -135.63 -182.807 -290.251 -266.274 -135.63 -266.274 -32.6835 GPRESSURE: 47748000 -264.396 -227.94 -103.386 -361.755 -178.678 -362.048 46.1418 -285.618 26.5745 PRESSAVG: 47748000 -11.6572 -41.8112 -0.187015 -41.8112 18.2007 -33.4907 -0.187015 -33.4907 39.6957 GPRESSAVG: 47748000 -11.1343 -42.6334 0.639814 -39.0742 17.954 -33.3514 1.55664 -35.622 40.0186 TIMING: 47748000 CPU: 84015.1, 0.00929806/step Wall: 84015.1, 0.00929806/step, 5.81645 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47748000 1949.9536 10258.5453 6869.9119 92.5016 -81417.8745 683.1292 0.0000 0.0000 24388.0113 -37175.8215 309.9260 -61563.8329 -36999.3521 311.0824 -169.6856 -138.8329 351896.1190 15.4130 15.6128 LDB: ============= START OF LOAD BALANCING ============== 84018.5 LDB: ============== END OF LOAD BALANCING =============== 84018.5 LDB: =============== DONE WITH MIGRATION ================ 84018.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84018.9 LDB: Largest compute 3083 load 0.044402 is 13.6% of average load 0.326663 LDB: Average compute 0.011191 is 3.4% of average load 0.326663 LDB: TIME 84018.9 LOAD: AVG 0.326663 MAX 0.347664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84018.9 LOAD: AVG 0.326663 MAX 0.347664 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84018.9 LOAD: AVG 0.326663 MAX 0.344054 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84018.9 LDB: =============== DONE WITH MIGRATION ================ 84018.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47748500 103.985 -141.908 -422.589 -141.908 442.862 -12.4119 -422.589 -12.4119 -120.519 GPRESSURE: 47748500 200.148 -87.9778 -418.411 -240.113 387.931 87.8301 -290.91 190.599 -126.21 PRESSAVG: 47748500 -2.08231 -38.1233 -13.305 -38.1233 64.9746 24.9199 -13.305 24.9199 -12.1552 GPRESSAVG: 47748500 -2.27525 -36.523 -12.5885 -38.5923 65.1496 24.4503 -12.23 24.5752 -12.1771 TIMING: 47748500 CPU: 84019.8, 0.00922624/step Wall: 84019.8, 0.00922624/step, 5.77024 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47748500 1926.9295 10481.7455 6878.4768 94.2493 -81314.6968 665.9778 0.0000 0.0000 24211.5485 -37055.7693 307.6835 -61267.3178 -36883.8684 310.6008 142.1092 153.9563 351522.5587 16.9124 16.8991 PRESSURE: 47749000 -411.274 307.99 24.8804 307.99 -432.411 -259.722 24.8804 -259.722 -158.352 GPRESSURE: 47749000 -294.396 272.752 -24.2387 219.458 -462.479 -327.098 -70.3068 -24.9094 -156.958 PRESSAVG: 47749000 35.4164 -12.0909 31.4347 -12.0909 -40.6908 35.4689 31.4347 35.4689 0.898099 GPRESSAVG: 47749000 35.714 -13.5745 29.8843 -11.1256 -42.1327 34.7046 31.2061 35.8721 0.397932 TIMING: 47749000 CPU: 84024.3, 0.00917666/step Wall: 84024.3, 0.00917666/step, 5.73796 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47749000 1896.7739 10311.0911 6930.7196 103.8344 -81455.1150 705.8244 0.0000 0.0000 24304.7996 -37202.0720 308.8686 -61506.8716 -37025.4446 308.4654 -334.0120 -304.6110 351745.4339 -1.4588 -2.0069 PRESSURE: 47749500 199.234 -239.534 -87.1867 -239.534 -142.497 203.82 -87.1867 203.82 241.412 GPRESSURE: 47749500 217.938 -63.8094 -284.973 -419.541 -45.619 142.859 -154.023 7.9237 206.414 PRESSAVG: 47749500 48.8185 -60.711 17.5452 -60.711 -94.1619 15.4687 17.5452 15.4687 17.6552 GPRESSAVG: 47749500 51.9503 -58.5999 16.5057 -59.9274 -96.4792 15.8591 17.9559 16.4993 17.0387 TIMING: 47749500 CPU: 84028.9, 0.00920273/step Wall: 84028.9, 0.00920273/step, 5.75298 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47749500 1901.6966 10473.8261 6883.9828 94.4574 -81764.4777 750.0143 0.0000 0.0000 24428.8705 -37231.6300 310.4453 -61660.5005 -37053.0116 309.6208 99.3830 126.2444 351113.6143 -9.2294 -9.1634 LDB: ============= START OF LOAD BALANCING ============== 84033.3 LDB: ============== END OF LOAD BALANCING =============== 84033.3 LDB: =============== DONE WITH MIGRATION ================ 84033.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84033.6 LDB: Largest compute 454 load 0.046511 is 14.1% of average load 0.328700 LDB: Average compute 0.011199 is 3.4% of average load 0.328700 LDB: TIME 84033.6 LOAD: AVG 0.3287 MAX 0.358124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84033.6 LOAD: AVG 0.3287 MAX 0.358124 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84033.6 LOAD: AVG 0.3287 MAX 0.346487 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84033.6 LDB: =============== DONE WITH MIGRATION ================ 84033.6 Info: useSync: 1 useProxySync: 0 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 -330.415 -30.7675 -181.477 -30.7675 -101.97 66.2206 -181.477 66.2206 159.598 GPRESSURE: 47750000 -253.961 34.0612 -141.666 -106.302 -142.383 -13.9951 -214.878 242.096 204.362 PRESSAVG: 47750000 -13.9538 -90.4128 30.9947 -90.4128 -21.0888 -37.6539 30.9947 -37.6539 -17.6356 GPRESSAVG: 47750000 -12.5401 -89.6507 31.1241 -89.9599 -20.6115 -37.894 30.2649 -39.6602 -15.6095 TIMING: 47750000 CPU: 84033.6, 0.00928994/step Wall: 84033.6, 0.00928994/step, 5.80621 hours remaining, 3932.718750 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: 47750000 1889.9923 10517.0637 6892.6531 86.8309 -81660.7383 704.1509 0.0000 0.0000 24359.2804 -37210.7669 309.5609 -61570.0473 -37035.8645 309.6136 -90.9289 -63.9939 351142.6719 -17.5594 -16.2537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47750000 PRESSURE: 47750500 -294.7 271.04 23.0188 271.04 -860.905 271.219 23.0188 271.219 -304.645 GPRESSURE: 47750500 -140.322 358.835 -44.4304 223.18 -861.061 133.154 -115.896 282.031 -357.391 PRESSAVG: 47750500 11.9971 -49.1054 -12.246 -49.1054 -18.3034 -28.6261 -12.246 -28.6261 4.61036 GPRESSAVG: 47750500 13.6911 -48.8712 -14.5695 -48.993 -16.8403 -27.8074 -13.9755 -28.4457 5.53131 TIMING: 47750500 CPU: 84038.2, 0.00921085/step Wall: 84038.2, 0.00921085/step, 5.7555 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47750500 1864.3801 10367.0725 6855.4301 77.2404 -81405.5142 493.3248 0.0000 0.0000 24482.0005 -37266.0657 311.1204 -61748.0662 -37087.9491 310.1204 -486.7502 -452.9245 350454.5843 -0.5653 0.7940 PRESSURE: 47751000 -552.713 232.973 -294.188 232.973 659.623 -60.5161 -294.188 -60.5161 529.09 GPRESSURE: 47751000 -399.514 176.278 -310.23 115.204 651.376 -90.0595 -21.6635 14.8441 430.87 PRESSAVG: 47751000 -28.2568 12.1878 24.7934 12.1878 -4.96094 17.5234 24.7934 17.5234 -3.67287 GPRESSAVG: 47751000 -27.5673 12.8088 24.6057 11.9455 -5.3957 19.6985 25.9027 18.2162 -5.10357 TIMING: 47751000 CPU: 84042.8, 0.00925072/step Wall: 84042.8, 0.00925072/step, 5.77913 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47751000 1904.8629 10390.3880 6776.8085 86.4677 -81505.8556 677.7339 0.0000 0.0000 24614.3306 -37055.2641 312.8021 -61669.5946 -36874.2634 310.1134 211.9999 227.5774 350476.0103 -12.2969 -12.6888 LDB: ============= START OF LOAD BALANCING ============== 84048.1 LDB: ============== END OF LOAD BALANCING =============== 84048.1 LDB: =============== DONE WITH MIGRATION ================ 84048.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84048.4 LDB: Largest compute 3084 load 0.046322 is 14.1% of average load 0.328449 LDB: Average compute 0.011223 is 3.4% of average load 0.328449 LDB: TIME 84048.4 LOAD: AVG 0.328449 MAX 0.358517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84048.4 LOAD: AVG 0.328449 MAX 0.358517 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84048.4 LOAD: AVG 0.328449 MAX 0.3461 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84048.4 LDB: =============== DONE WITH MIGRATION ================ 84048.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47751500 328.823 -208.444 -7.3133 -208.444 -118.202 -167.451 -7.3133 -167.451 324.742 GPRESSURE: 47751500 219.353 -190.133 175.518 -170.964 -77.9616 -91.197 102.122 -77.4996 441.669 PRESSAVG: 47751500 -5.77188 -63.5728 -34.0621 -63.5728 -57.5124 -42.4833 -34.0621 -42.4833 9.71553 GPRESSAVG: 47751500 -5.91489 -64.8328 -33.2412 -63.9619 -57.3559 -42.9829 -34.6929 -41.1586 10.8209 TIMING: 47751500 CPU: 84047.5, 0.00926065/step Wall: 84047.5, 0.00926065/step, 5.78405 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47751500 1832.3832 10366.6944 6890.0237 85.3957 -81422.6792 716.8356 0.0000 0.0000 24189.2749 -37342.0718 307.4005 -61531.3467 -37169.0312 309.1307 178.4544 194.3532 351277.3914 -17.8562 -17.4833 PRESSURE: 47752000 -1003.72 -150.427 -197.156 -150.427 -527.779 -16.8683 -197.156 -16.8683 -166.416 GPRESSURE: 47752000 -884.33 -114.224 -121.036 -140.536 -477.572 90.9111 -129.585 -29.6123 -224.581 PRESSAVG: 47752000 -56.1631 -94.2468 29.225 -94.2468 41.241 -25.9742 29.225 -25.9742 26.6805 GPRESSAVG: 47752000 -54.8377 -94.4532 30.9643 -91.7283 40.0421 -25.1054 30.4656 -26.966 27.4166 TIMING: 47752000 CPU: 84052.1, 0.0092607/step Wall: 84052.1, 0.00926069/step, 5.78279 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47752000 1927.3648 10413.1228 6870.6581 97.7387 -81134.2971 398.6133 0.0000 0.0000 24404.5055 -37022.2939 310.1356 -61426.7994 -36848.9405 308.9480 -565.9733 -528.8277 350362.7348 3.9195 4.2070 PRESSURE: 47752500 -408.298 -193.726 -95.9882 -193.726 -307.125 -297.483 -95.9882 -297.483 -14.0386 GPRESSURE: 47752500 -217.244 -7.17141 -78.3426 -274.153 -455.77 -389.302 -307.666 -284.802 -12.1835 PRESSAVG: 47752500 4.11835 -39.3958 16.0837 -39.3958 -71.8373 -50.732 16.0837 -50.732 10.2554 GPRESSAVG: 47752500 2.82624 -38.2443 15.5525 -40.8787 -70.7769 -52.3421 16.2714 -51.2923 9.80854 TIMING: 47752500 CPU: 84056.7, 0.00925351/step Wall: 84056.7, 0.00925351/step, 5.77702 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47752500 1863.2990 10398.5268 6887.3869 113.9307 -81029.3258 309.3772 0.0000 0.0000 24284.9217 -37171.8835 308.6159 -61456.8051 -36987.2949 309.8141 -243.1538 -228.3992 351438.0159 -19.1545 -19.3807 LDB: ============= START OF LOAD BALANCING ============== 84062.9 LDB: ============== END OF LOAD BALANCING =============== 84062.9 LDB: =============== DONE WITH MIGRATION ================ 84062.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84063.2 LDB: Largest compute 454 load 0.044484 is 13.5% of average load 0.328836 LDB: Average compute 0.011212 is 3.4% of average load 0.328836 LDB: TIME 84063.3 LOAD: AVG 0.328836 MAX 0.355444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84063.3 LOAD: AVG 0.328836 MAX 0.355444 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84063.3 LOAD: AVG 0.328836 MAX 0.346462 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84063.3 LDB: =============== DONE WITH MIGRATION ================ 84063.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47753000 48.5066 -449.947 43.4768 -449.947 -243.083 -112.696 43.4768 -112.696 -541.38 GPRESSURE: 47753000 193.708 -327.202 159.111 -293.764 -366.63 -54.6467 -2.1655 -310.214 -563.451 PRESSAVG: 47753000 15.9051 -15.2274 -43.5549 -15.2274 -16.7099 4.8583 -43.5549 4.8583 1.3901 GPRESSAVG: 47753000 14.0433 -16.5795 -41.381 -14.3606 -16.1047 4.39409 -44.7458 4.30532 2.45614 TIMING: 47753000 CPU: 84061.4, 0.00928122/step Wall: 84061.4, 0.00928122/step, 5.79303 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47753000 1894.2941 10476.2159 6875.2062 87.9976 -81474.1713 591.4388 0.0000 0.0000 24302.7048 -37246.3139 308.8419 -61549.0187 -37063.6564 309.6378 -245.3189 -245.4576 350510.0715 0.1951 0.1316 PRESSURE: 47753500 -255.582 121.606 365.493 121.606 -497.044 51.3438 365.493 51.3438 -795.983 GPRESSURE: 47753500 -225.755 350.49 419.265 113.499 -552.51 -45.6361 365.767 -121.893 -652.321 PRESSAVG: 47753500 -2.19094 -10.0499 68.2742 -10.0499 -11.538 10.9308 68.2742 10.9308 -5.35105 GPRESSAVG: 47753500 -0.560844 -8.84927 67.1375 -10.5716 -12.3699 11.163 67.1622 11.3968 -5.69684 TIMING: 47753500 CPU: 84066, 0.00926788/step Wall: 84066, 0.00926788/step, 5.78341 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47753500 1966.6089 10378.8209 6875.7870 87.9951 -81156.9714 204.7252 0.0000 0.0000 24402.7701 -37240.2643 310.1136 -61643.0343 -37058.1040 309.3223 -516.2027 -476.8621 350108.4940 -6.3600 -6.2092 PRESSURE: 47754000 9.61727 -84.887 -244.719 -84.887 194.308 -235.776 -244.719 -235.776 186.607 GPRESSURE: 47754000 16.3406 -30.415 -238.476 -18.563 283.031 -243.973 -24.002 -200.091 131.08 PRESSAVG: 47754000 10.2933 -30.507 47.3885 -30.507 -50.2958 36.9594 47.3885 36.9594 29.5879 GPRESSAVG: 47754000 8.71584 -31.6907 46.4564 -30.4597 -49.5423 38.6857 49.6049 35.5728 27.9226 TIMING: 47754000 CPU: 84070.6, 0.00918628/step Wall: 84070.6, 0.00918628/step, 5.73122 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47754000 1876.6769 10532.7900 6857.6932 89.0515 -81301.9829 639.2424 0.0000 0.0000 24563.1967 -36743.3322 312.1523 -61306.5289 -36561.8283 310.7470 130.1773 143.4836 350896.4797 -3.4716 -4.3013 PRESSURE: 47754500 -392.617 208.044 -14.4936 208.044 204.247 -363.357 -14.4936 -363.357 -214.015 GPRESSURE: 47754500 -319.125 186.475 38.9846 81.7302 200.981 -458.722 130.817 -470.792 -162.323 PRESSAVG: 47754500 -20.3583 -49.6791 26.5431 -49.6791 38.091 -13.6705 26.5431 -13.6705 -26.1639 GPRESSAVG: 47754500 -21.3384 -49.8411 25.9648 -48.4198 38.1964 -14.5815 25.8072 -13.0922 -25.2872 TIMING: 47754500 CPU: 84075.2, 0.00928945/step Wall: 84075.2, 0.00928945/step, 5.79429 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47754500 1884.6065 10360.3299 6865.1997 87.0253 -81425.5896 587.9532 0.0000 0.0000 24457.2161 -37183.2590 310.8055 -61640.4750 -37001.7494 311.2439 -134.1283 -93.4890 350322.2901 -2.8104 -2.8097 LDB: ============= START OF LOAD BALANCING ============== 84077.7 LDB: ============== END OF LOAD BALANCING =============== 84077.7 LDB: =============== DONE WITH MIGRATION ================ 84077.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84078.1 LDB: Largest compute 3083 load 0.049078 is 14.9% of average load 0.328872 LDB: Average compute 0.011220 is 3.4% of average load 0.328872 LDB: TIME 84078.1 LOAD: AVG 0.328872 MAX 0.356081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84078.1 LOAD: AVG 0.328872 MAX 0.356081 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84078.1 LOAD: AVG 0.328872 MAX 0.346745 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84078.1 LDB: =============== DONE WITH MIGRATION ================ 84078.1 Info: useSync: 1 useProxySync: 0 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 -353.135 -38.2377 -194.955 -38.2377 -97.1452 24.2275 -194.955 24.2275 65.6435 GPRESSURE: 47755000 -434.942 -138.75 -267.562 -108.841 9.91353 121.525 -162.826 101.063 153.055 PRESSAVG: 47755000 -48.9573 -16.7768 -0.082408 -16.7768 72.0721 -4.13129 -0.0824081 -4.13129 14.9501 GPRESSAVG: 47755000 -49.4856 -17.9573 0.43496 -18.0058 72.9089 -4.00746 -0.062183 -7.55266 15.323 TIMING: 47755000 CPU: 84079.9, 0.00928173/step Wall: 84079.9, 0.00928173/step, 5.78819 hours remaining, 3932.718750 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: 47755000 1899.0379 10385.8188 6849.8627 105.3890 -81301.7627 538.3531 0.0000 0.0000 24519.2723 -37004.0288 311.5941 -61523.3012 -36825.0550 309.9189 -128.2124 -90.6580 350605.1751 12.6883 12.9154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47755000 PRESSURE: 47755500 176.476 -152.306 149.856 -152.306 596.436 107.539 149.856 107.539 -76.5956 GPRESSURE: 47755500 115.736 -191.123 282.294 -274.172 687.363 37.9492 93.5768 257.959 -78.0861 PRESSAVG: 47755500 -24.3829 -39.2287 -7.60133 -39.2287 61.7747 9.63661 -7.60133 9.63661 25.4108 GPRESSAVG: 47755500 -23.31 -37.6774 -8.07803 -40.2322 62.8722 9.63721 -9.40591 9.64785 25.4094 TIMING: 47755500 CPU: 84084.5, 0.00921689/step Wall: 84084.5, 0.00921689/step, 5.74647 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47755500 1943.9616 10448.5170 6875.3142 94.6108 -81439.8479 634.5603 0.0000 0.0000 24275.9059 -37166.9781 308.5014 -61442.8840 -36991.9772 310.2906 232.1056 241.6710 350451.8801 20.9342 21.6572 PRESSURE: 47756000 88.8626 42.5949 113.874 42.5949 -112.372 -164.464 113.874 -164.464 318.461 GPRESSURE: 47756000 184.141 59.5463 164.278 -123.665 -9.84134 -32.9255 -139.947 -132.606 147.019 PRESSAVG: 47756000 -51.9935 3.69273 6.46653 3.69273 24.4722 35.8478 6.46653 35.8478 -4.85973 GPRESSAVG: 47756000 -50.5724 -0.0449318 7.12574 6.57483 22.9328 35.0044 3.66473 38.0744 -6.2267 TIMING: 47756000 CPU: 84089.1, 0.0092198/step Wall: 84089.1, 0.0092198/step, 5.74701 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47756000 1908.7826 10391.0936 6893.5350 101.5463 -81415.7096 641.6530 0.0000 0.0000 24386.1353 -37092.9638 309.9022 -61479.0991 -36918.1255 310.5578 98.3171 107.1061 350662.8981 -10.7937 -11.2888 LDB: ============= START OF LOAD BALANCING ============== 84092.5 LDB: ============== END OF LOAD BALANCING =============== 84092.5 LDB: =============== DONE WITH MIGRATION ================ 84092.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84092.8 LDB: Largest compute 1338 load 0.043805 is 13.4% of average load 0.326767 LDB: Average compute 0.011173 is 3.4% of average load 0.326767 LDB: TIME 84092.8 LOAD: AVG 0.326767 MAX 0.351455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84092.8 LOAD: AVG 0.326767 MAX 0.351455 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84092.8 LOAD: AVG 0.326767 MAX 0.344161 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84092.8 LDB: =============== DONE WITH MIGRATION ================ 84092.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47756500 -244.716 170.326 -17.9289 170.326 -484.729 196.374 -17.9289 196.374 -702.598 GPRESSURE: 47756500 -152.991 109.187 96.5565 76.5128 -552.474 228.324 -108.984 96.5273 -687.219 PRESSAVG: 47756500 8.48589 53.2822 -15.5498 53.2822 16.5344 -34.2721 -15.5498 -34.2721 -2.57247 GPRESSAVG: 47756500 6.61312 53.3592 -16.2015 53.5649 17.5349 -32.1243 -14.831 -35.239 -2.43127 TIMING: 47756500 CPU: 84093.7, 0.0092587/step Wall: 84093.7, 0.0092587/step, 5.76997 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47756500 1911.5515 10437.0675 6804.7415 91.1101 -81378.5579 645.5867 0.0000 0.0000 24464.8367 -37023.6639 310.9023 -61488.5006 -36855.4966 310.7157 -477.3478 -464.2280 351230.7498 7.4826 7.2389 PRESSURE: 47757000 205.196 -242.966 -175.729 -242.966 47.0535 328.924 -175.729 328.924 98.6994 GPRESSURE: 47757000 123.939 -161.415 -163.284 -256.509 127.16 204.566 -107.515 163.984 225.063 PRESSAVG: 47757000 -38.2127 69.2991 -79.7721 69.2991 10.4441 -8.59611 -79.7721 -8.59611 -21.8521 GPRESSAVG: 47757000 -38.5818 70.4194 -78.5879 68.261 9.70611 -8.82258 -77.6236 -10.1203 -23.2893 TIMING: 47757000 CPU: 84098.3, 0.00920441/step Wall: 84098.3, 0.00920441/step, 5.73486 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47757000 1888.1187 10377.8614 6883.5436 71.3736 -81766.4726 739.6540 0.0000 0.0000 24512.0997 -37293.8217 311.5030 -61805.9214 -37107.6305 309.4999 116.9829 158.7207 350018.3716 -16.5403 -17.3883 PRESSURE: 47757500 450.451 123.099 312.91 123.099 -77.7087 -14.9014 312.91 -14.9014 501.242 GPRESSURE: 47757500 407.255 15.7118 362.074 -12.5924 87.0032 -27.8222 253.064 -12.7183 418.482 PRESSAVG: 47757500 15.6494 -6.28861 -27.0816 -6.28861 4.89027 -32.6794 -27.0816 -32.6794 4.17639 GPRESSAVG: 47757500 14.5483 -6.66458 -27.8679 -9.14505 6.35237 -33.3677 -28.9795 -30.859 3.83255 TIMING: 47757500 CPU: 84102.9, 0.00925158/step Wall: 84102.9, 0.00925159/step, 5.76297 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47757500 1907.8553 10473.7072 6814.6347 84.2136 -81750.6045 742.6126 0.0000 0.0000 24743.4943 -36984.0868 314.4435 -61727.5811 -36800.2890 310.5458 291.3282 304.2465 349639.5108 8.2387 8.2444 LDB: ============= START OF LOAD BALANCING ============== 84107.2 LDB: ============== END OF LOAD BALANCING =============== 84107.2 LDB: =============== DONE WITH MIGRATION ================ 84107.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84107.6 LDB: Largest compute 3083 load 0.048111 is 14.7% of average load 0.328069 LDB: Average compute 0.011251 is 3.4% of average load 0.328069 LDB: TIME 84107.6 LOAD: AVG 0.328069 MAX 0.350168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84107.6 LOAD: AVG 0.328069 MAX 0.350168 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84107.6 LOAD: AVG 0.328069 MAX 0.345768 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84107.6 LDB: =============== DONE WITH MIGRATION ================ 84107.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47758000 -180.815 114.168 148.062 114.168 -823.564 50.9213 148.062 50.9213 -274.665 GPRESSURE: 47758000 -249.772 37.4135 -73.985 211.859 -734.972 10.0531 176.35 48.0761 -216.889 PRESSAVG: 47758000 -65.6053 -26.9946 -2.90252 -26.9946 -15.8318 -5.51231 -2.90252 -5.51231 -0.0624212 GPRESSAVG: 47758000 -65.3217 -28.0475 -3.36434 -25.9292 -16.3268 -5.12822 -3.21409 -6.39912 0.328039 TIMING: 47758000 CPU: 84107.6, 0.00925255/step Wall: 84107.6, 0.00925255/step, 5.76228 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47758000 1967.4989 10351.8598 6854.4695 88.4530 -81490.3215 641.0012 0.0000 0.0000 24360.4077 -37226.6314 309.5752 -61587.0391 -37043.1070 310.3870 -426.3484 -400.5441 350792.1614 -27.1665 -27.1068 PRESSURE: 47758500 740.043 -242.019 -90.9805 -242.019 -229.802 -86.7513 -90.9805 -86.7513 420.614 GPRESSURE: 47758500 719.824 -135.112 45.7986 -256.111 -186.903 -93.4964 67.7195 -209.544 491.819 PRESSAVG: 47758500 40.549 5.36732 -62.8117 5.36732 -2.74964 6.11388 -62.8117 6.11388 14.5527 GPRESSAVG: 47758500 40.4443 6.9211 -61.0961 4.89228 -2.379 6.32978 -61.3773 6.23012 13.8157 TIMING: 47758500 CPU: 84112.2, 0.00926722/step Wall: 84112.2, 0.00926722/step, 5.77013 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47758500 1890.3061 10426.0092 6872.2419 88.8037 -81707.0598 916.7806 0.0000 0.0000 24545.4240 -36967.4944 311.9264 -61512.9184 -36783.4859 310.5194 310.2849 341.5797 350073.5380 17.4507 17.2937 PRESSURE: 47759000 71.8338 -6.86957 -97.1977 -6.86957 489.822 -32.6837 -97.1977 -32.6837 319.728 GPRESSURE: 47759000 147.303 -116.11 -200.409 -29.1046 516.188 2.2807 -143.045 123.148 286.432 PRESSAVG: 47759000 75.2845 12.8059 -43.5291 12.8059 -10.3336 -25.2043 -43.5291 -25.2043 -0.297576 GPRESSAVG: 47759000 74.363 13.0754 -44.2103 11.5626 -11.1929 -25.4552 -42.9601 -24.6306 -0.296818 TIMING: 47759000 CPU: 84116.9, 0.00933227/step Wall: 84116.9, 0.00933227/step, 5.80934 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47759000 1945.5233 10495.2351 6884.3850 99.6229 -81188.1564 405.5127 0.0000 0.0000 24432.7851 -36925.0924 310.4950 -61357.8775 -36743.0266 311.2932 293.7948 316.6408 349033.3129 21.5511 20.9578 LDB: ============= START OF LOAD BALANCING ============== 84122.1 LDB: ============== END OF LOAD BALANCING =============== 84122.1 LDB: =============== DONE WITH MIGRATION ================ 84122.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84122.5 LDB: Largest compute 454 load 0.042692 is 13.0% of average load 0.329021 LDB: Average compute 0.011252 is 3.4% of average load 0.329021 LDB: TIME 84122.5 LOAD: AVG 0.329021 MAX 0.358885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84122.5 LOAD: AVG 0.329021 MAX 0.358885 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84122.5 LOAD: AVG 0.329021 MAX 0.346813 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84122.5 LDB: =============== DONE WITH MIGRATION ================ 84122.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47759500 -166.383 -196.942 204.422 -196.942 -154.708 300.225 204.422 300.225 -82.5514 GPRESSURE: 47759500 -217.475 -177.11 229.876 -48.0091 -119.071 295.808 205.178 157.377 13.7079 PRESSAVG: 47759500 39.6619 -13.0617 6.84878 -13.0617 -45.4349 16.6636 6.84878 16.6636 7.89636 GPRESSAVG: 47759500 39.951 -14.0966 7.47295 -12.1289 -46.9499 19.6655 7.30251 17.1699 9.32349 TIMING: 47759500 CPU: 84121.5, 0.00931102/step Wall: 84121.5, 0.00931102/step, 5.79482 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47759500 1878.6994 10526.9617 6829.6357 85.2475 -81221.0475 403.2119 0.0000 0.0000 24410.7952 -37086.4961 310.2156 -61497.2913 -36908.3356 311.5384 -134.5475 -107.6126 349887.4055 0.7078 0.7749 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 -292.687 170.449 -41.605 170.449 -215.287 42.2284 -41.605 42.2284 -473.304 GPRESSURE: 47760000 -388.429 47.4649 -53.1346 176.747 -183.016 74.6824 -117.434 128.118 -285.003 PRESSAVG: 47760000 15.764 18.0562 -30.8124 18.0562 16.138 9.60238 -30.8124 9.60238 16.8559 GPRESSAVG: 47760000 16.058 17.2463 -29.5865 16.9464 17.4988 9.01947 -30.3602 8.23995 18.3111 TIMING: 47760000 CPU: 84126.2, 0.00931951/step Wall: 84126.2, 0.00931951/step, 5.79881 hours remaining, 3932.718750 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: 47760000 1951.1731 10436.5099 6818.5195 81.4701 -81483.2957 583.8676 0.0000 0.0000 24373.8865 -37237.8691 309.7465 -61611.7555 -37065.8658 310.4457 -327.0928 -285.4828 350145.2409 16.2527 17.2893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47760000 PRESSURE: 47760500 97.1018 -2.19121 161.438 -2.19121 -27.2443 -44.1878 161.438 -44.1878 -648.677 GPRESSURE: 47760500 50.2723 315.286 206.719 118.381 25.7123 -159.726 35.2543 140.801 -604.909 PRESSAVG: 47760500 -15.3061 -18.3503 -31.4773 -18.3503 -12.1269 42.5588 -31.4773 42.5588 1.15267 GPRESSAVG: 47760500 -16.6809 -16.5705 -31.8332 -16.8208 -9.16688 44.8193 -31.9477 41.9094 1.79855 TIMING: 47760500 CPU: 84130.8, 0.00932867/step Wall: 84130.8, 0.00932867/step, 5.80321 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47760500 1908.7427 10453.7064 6864.7068 79.3692 -81144.1138 307.7848 0.0000 0.0000 24499.4668 -37030.3372 311.3424 -61529.8040 -36859.9078 310.1004 -192.9397 -176.3081 349052.3191 -8.7601 -8.0164 LDB: ============= START OF LOAD BALANCING ============== 84137 LDB: ============== END OF LOAD BALANCING =============== 84137 LDB: =============== DONE WITH MIGRATION ================ 84137 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84137.4 LDB: Largest compute 454 load 0.042130 is 12.9% of average load 0.327494 LDB: Average compute 0.011225 is 3.4% of average load 0.327494 LDB: TIME 84137.4 LOAD: AVG 0.327494 MAX 0.359221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84137.4 LOAD: AVG 0.327494 MAX 0.359221 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84137.4 LOAD: AVG 0.327494 MAX 0.345204 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84137.4 LDB: =============== DONE WITH MIGRATION ================ 84137.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47761000 34.4718 -399.065 -44.7161 -399.065 -378.025 155.112 -44.7161 155.112 -172.258 GPRESSURE: 47761000 94.942 -307.252 64.1083 -362.094 -281.925 63.4647 40.8524 273.871 -276.418 PRESSAVG: 47761000 -7.16957 -56.9817 8.92168 -56.9817 1.158 -20.3989 8.92168 -20.3989 -2.41295 GPRESSAVG: 47761000 -6.55066 -57.6261 8.33934 -56.5745 1.35469 -22.3286 9.55701 -20.9227 -1.56368 TIMING: 47761000 CPU: 84135.5, 0.00932736/step Wall: 84135.5, 0.00932736/step, 5.8011 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47761000 1858.2325 10405.7468 6821.2693 89.8652 -81520.2600 662.2945 0.0000 0.0000 24500.7780 -37182.0737 311.3591 -61682.8517 -36992.1638 310.8303 -171.9369 -154.4670 350256.9574 -2.8082 -2.2532 PRESSURE: 47761500 411.094 -485.308 359.999 -485.308 373.77 -87.8412 359.999 -87.8412 133.514 GPRESSURE: 47761500 377.643 -300.878 196.689 -262.933 348.994 75.9601 429.981 100.85 232.032 PRESSAVG: 47761500 38.8618 -29.7356 26.875 -29.7356 -37.691 46.347 26.875 46.347 8.94243 GPRESSAVG: 47761500 37.9486 -27.3772 27.3011 -30.4492 -38.7184 48.395 27.5046 46.229 9.17605 TIMING: 47761500 CPU: 84140.1, 0.00924172/step Wall: 84140.1, 0.00924172/step, 5.74655 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47761500 1867.0027 10419.5175 6889.5075 89.3520 -81666.3897 633.8727 0.0000 0.0000 24405.7614 -37361.3758 310.1516 -61767.1372 -37177.3240 309.2853 306.1260 319.5561 350260.4243 3.3711 2.8021 PRESSURE: 47762000 -24.6369 -75.4834 -14.9254 -75.4834 582.265 356.272 -14.9254 356.272 460.685 GPRESSURE: 47762000 145.906 -127.415 -103.063 18.3746 557.398 273.667 158.77 179.989 313.987 PRESSAVG: 47762000 -16.4311 -4.52052 -9.44069 -4.52052 0.121273 21.8991 -9.44069 21.8991 38.6164 GPRESSAVG: 47762000 -15.9547 -3.26235 -9.54928 -4.83485 1.90129 20.1199 -9.93699 22.2941 36.295 TIMING: 47762000 CPU: 84144.8, 0.00926445/step Wall: 84144.8, 0.00926446/step, 5.7594 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47762000 1873.8210 10462.0635 6817.9557 95.5570 -81744.3705 853.9358 0.0000 0.0000 24394.0514 -37246.9862 310.0028 -61641.0377 -37058.0987 310.0106 339.4375 339.0967 349298.7296 7.4355 7.4139 PRESSURE: 47762500 299.116 69.2032 -402.853 69.2032 220.464 -258.088 -402.853 -258.088 -82.833 GPRESSURE: 47762500 398.448 19.0593 -439.606 162.371 254.792 -184.35 -458.511 -273.575 -137.405 PRESSAVG: 47762500 1.59105 10.4333 32.9447 10.4333 1.17064 12.777 32.9447 12.777 13.3856 GPRESSAVG: 47762500 2.16387 10.1474 34.1125 11.3566 3.20049 14.197 32.6248 13.2345 12.6935 TIMING: 47762500 CPU: 84149.4, 0.00924255/step Wall: 84149.4, 0.00924255/step, 5.7445 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47762500 1903.4403 10485.8078 6868.6977 96.1798 -81464.0010 745.5411 0.0000 0.0000 24211.7324 -37152.6020 307.6858 -61364.3344 -36973.4383 309.2005 145.5823 171.9451 350552.1902 5.3824 6.0193 LDB: ============= START OF LOAD BALANCING ============== 84151.8 LDB: ============== END OF LOAD BALANCING =============== 84151.8 LDB: =============== DONE WITH MIGRATION ================ 84151.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84152.2 LDB: Largest compute 3083 load 0.051580 is 15.6% of average load 0.329638 LDB: Average compute 0.011265 is 3.4% of average load 0.329638 LDB: TIME 84152.2 LOAD: AVG 0.329638 MAX 0.359709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84152.2 LOAD: AVG 0.329638 MAX 0.359709 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84152.2 LOAD: AVG 0.329638 MAX 0.34728 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84152.2 LDB: =============== DONE WITH MIGRATION ================ 84152.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47763000 -530.546 -113.992 -132.839 -113.992 -248.148 7.68994 -132.839 7.68994 -223.535 GPRESSURE: 47763000 -713.305 -316.191 -8.49031 -174.919 -147.94 -63.1675 -194.118 104.107 -102.44 PRESSAVG: 47763000 1.91886 -4.52943 22.6357 -4.52943 -23.4675 31.2304 22.6357 31.2304 11.8168 GPRESSAVG: 47763000 1.777 -4.9439 22.0495 -2.30708 -25.8958 29.6557 22.866 31.5631 10.7835 TIMING: 47763000 CPU: 84154, 0.00930386/step Wall: 84154, 0.00930386/step, 5.78132 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47763000 1861.4392 10378.0746 6881.0601 83.3364 -81324.1483 589.0514 0.0000 0.0000 24302.8508 -37228.3357 308.8438 -61531.1866 -37060.6785 309.4997 -334.0767 -321.2285 351732.1856 -3.2440 -4.4451 PRESSURE: 47763500 -742.479 350.159 -194.098 350.159 -856.893 166.858 -194.098 166.858 -296.054 GPRESSURE: 47763500 -623.883 291.184 -93.1976 216.174 -880.202 144.94 -188.347 164.407 -305.655 PRESSAVG: 47763500 18.1079 -20.5305 47.1447 -20.5305 -41.7783 13.4388 47.1447 13.4388 -15.1555 GPRESSAVG: 47763500 19.6008 -22.5971 46.7895 -19.808 -41.9227 13.7902 46.1001 12.4591 -13.8681 TIMING: 47763500 CPU: 84158.6, 0.00922139/step Wall: 84158.6, 0.00922139/step, 5.72879 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47763500 1891.5548 10357.0976 6804.1774 85.7882 -81406.5297 567.7061 0.0000 0.0000 24414.8420 -37285.3636 310.2670 -61700.2056 -37112.6585 308.7165 -631.8087 -603.2466 350867.0529 -12.9420 -12.0633 PRESSURE: 47764000 313.254 46.3661 55.255 46.3661 -24.482 248.565 55.255 248.565 -263.665 GPRESSURE: 47764000 318.308 110.792 -24.4315 -149.219 -59.254 69.0196 281.934 219.703 -248.9 PRESSAVG: 47764000 43.3397 -30.2816 -4.06873 -30.2816 -57.2365 24.0996 -4.06873 24.0996 -0.620734 GPRESSAVG: 47764000 42.5416 -28.6072 -5.0673 -29.9792 -56.7825 23.8595 -3.5304 25.4236 -1.31345 TIMING: 47764000 CPU: 84163.3, 0.00924241/step Wall: 84163.3, 0.00924241/step, 5.74057 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47764000 1939.2722 10338.1925 6889.1507 89.2583 -81572.6470 780.2120 0.0000 0.0000 24534.0856 -37002.4757 311.7824 -61536.5613 -36826.4214 309.9906 8.3689 3.3846 349619.2273 -4.8392 -5.1848 LDB: ============= START OF LOAD BALANCING ============== 84166.7 LDB: ============== END OF LOAD BALANCING =============== 84166.7 LDB: =============== DONE WITH MIGRATION ================ 84166.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84167 LDB: Largest compute 3083 load 0.048588 is 14.8% of average load 0.327407 LDB: Average compute 0.011185 is 3.4% of average load 0.327407 LDB: TIME 84167 LOAD: AVG 0.327407 MAX 0.359218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84167 LOAD: AVG 0.327407 MAX 0.359218 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84167 LOAD: AVG 0.327407 MAX 0.345073 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84167.1 LDB: =============== DONE WITH MIGRATION ================ 84167.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47764500 -271.031 185.714 -75.1702 185.714 98.8159 -11.8543 -75.1702 -11.8543 170.279 GPRESSURE: 47764500 -207.372 179.176 -85.6267 55.5784 86.6508 10.5754 -0.95973 -125.683 188.827 PRESSAVG: 47764500 1.94719 26.9237 35.3079 26.9237 -18.9846 -20.2433 35.3079 -20.2433 -15.9808 GPRESSAVG: 47764500 1.90449 27.0061 35.4213 27.4966 -18.2248 -18.8159 33.858 -19.5513 -18.152 TIMING: 47764500 CPU: 84167.9, 0.00932081/step Wall: 84167.9, 0.00932081/step, 5.78796 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47764500 1908.0715 10517.4718 6881.4454 87.8618 -81427.9709 631.3655 0.0000 0.0000 24475.6592 -36926.0957 311.0399 -61401.7549 -36751.5678 310.4047 -0.6451 22.7020 351124.9186 -11.0061 -11.4908 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 50.1335 20.842 247.36 20.842 511.022 -258.934 247.36 -258.934 -75.662 GPRESSURE: 47765000 -7.97782 91.2118 218.455 -49.5187 564.733 -162.403 180.068 -164.436 -41.5873 PRESSAVG: 47765000 4.38726 4.55351 8.85929 4.55351 -14.5791 -46.4269 8.85929 -46.4269 9.64208 GPRESSAVG: 47765000 4.47889 5.10782 10.1786 3.17827 -15.7987 -48.0693 9.6593 -44.8547 10.9893 TIMING: 47765000 CPU: 84172.6, 0.009323/step Wall: 84172.6, 0.009323/step, 5.78803 hours remaining, 3932.718750 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: 47765000 1979.2620 10397.9886 6878.8190 90.9291 -81514.1994 794.8286 0.0000 0.0000 24319.1098 -37053.2623 309.0504 -61372.3721 -36887.2812 310.6948 161.8313 171.7225 351694.6997 -0.1833 -0.1102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47765000 PRESSURE: 47765500 381.072 157.071 -112.707 157.071 -514.01 -5.67061 -112.707 -5.67061 508.795 GPRESSURE: 47765500 437.809 114.876 -164.079 126.08 -431.212 -3.43086 -198.312 -148.054 447.895 PRESSAVG: 47765500 49.1554 -2.54392 -0.0633425 -2.54392 -3.6582 26.553 -0.0633425 26.553 -5.17066 GPRESSAVG: 47765500 49.6187 -1.77204 -0.717132 -1.36274 -2.12171 26.3188 0.140177 24.0998 -5.74083 TIMING: 47765500 CPU: 84177.2, 0.00926057/step Wall: 84177.2, 0.00926057/step, 5.74798 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47765500 1867.7106 10511.3337 6896.3399 89.6557 -81139.8776 465.2833 0.0000 0.0000 24444.4213 -36865.1332 310.6429 -61309.5545 -36690.6705 310.0239 125.2857 151.4973 351065.6000 13.4422 13.9187 LDB: ============= START OF LOAD BALANCING ============== 84181.5 LDB: ============== END OF LOAD BALANCING =============== 84181.5 LDB: =============== DONE WITH MIGRATION ================ 84181.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84181.9 LDB: Largest compute 3083 load 0.044796 is 13.6% of average load 0.328207 LDB: Average compute 0.011231 is 3.4% of average load 0.328207 LDB: TIME 84181.9 LOAD: AVG 0.328207 MAX 0.355399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84181.9 LOAD: AVG 0.328207 MAX 0.355399 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84181.9 LOAD: AVG 0.328207 MAX 0.346002 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84181.9 LDB: =============== DONE WITH MIGRATION ================ 84181.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47766000 -375.467 -355.67 -343.325 -355.67 -58.3035 116.447 -343.325 116.447 14.1928 GPRESSURE: 47766000 -336.512 -131.398 -419.212 -270.24 -51.032 127.983 -205.083 324.565 1.28354 PRESSAVG: 47766000 -25.3179 30.4746 -42.8884 30.4746 54.1036 36.4894 -42.8884 36.4894 6.44032 GPRESSAVG: 47766000 -25.2352 31.8975 -42.6363 30.1508 53.6004 36.1297 -41.935 37.885 7.63882 TIMING: 47766000 CPU: 84181.9, 0.00929312/step Wall: 84181.9, 0.00929313/step, 5.7669 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47766000 1936.9774 10410.4352 6907.5148 96.3165 -81264.3624 529.6996 0.0000 0.0000 24511.7505 -36871.6684 311.4985 -61383.4189 -36693.9605 310.5863 -139.8594 -128.7536 350807.4462 11.7420 12.0014 PRESSURE: 47766500 4.20875 302.82 271.501 302.82 198.376 -70.1766 271.501 -70.1766 -183.258 GPRESSURE: 47766500 220.478 131.601 238.682 279.504 11.4475 -56.225 401.289 -231.816 -105.801 PRESSAVG: 47766500 14.3413 34.7081 -58.4114 34.7081 -22.7959 -37.7829 -58.4114 -37.7829 11.2897 GPRESSAVG: 47766500 15.3616 32.8439 -59.4166 34.1225 -24.1093 -38.9569 -57.5432 -38.9122 12.0598 TIMING: 47766500 CPU: 84186.5, 0.00922865/step Wall: 84186.5, 0.00922865/step, 5.72561 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47766500 1901.5939 10412.1573 6871.0329 96.1285 -81367.2686 664.0818 0.0000 0.0000 24275.1565 -37147.1177 308.4918 -61422.2742 -36965.8053 309.5515 6.4422 42.0418 350601.2318 0.9450 1.1040 PRESSURE: 47767000 -54.1722 192.69 -130.013 192.69 -406.908 432.725 -130.013 432.725 -381.418 GPRESSURE: 47767000 -58.7712 88.9112 -206.695 181.777 -340.173 490.105 -30.549 602.504 -350.611 PRESSAVG: 47767000 15.9218 57.439 -11.7827 57.439 28.7223 -15.9374 -11.7827 -15.9374 -5.38945 GPRESSAVG: 47767000 13.968 55.1196 -10.5618 58.1646 28.4363 -15.3086 -12.7402 -15.1756 -4.39113 TIMING: 47767000 CPU: 84191.1, 0.00919873/step Wall: 84191.1, 0.00919873/step, 5.70577 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47767000 1905.6473 10484.9064 6841.3517 92.4805 -81357.3269 704.4900 0.0000 0.0000 24187.8888 -37140.5623 307.3828 -61328.4511 -36965.2008 309.3624 -280.8328 -249.8520 352179.0994 13.0849 12.6711 LDB: ============= START OF LOAD BALANCING ============== 84196.3 LDB: ============== END OF LOAD BALANCING =============== 84196.3 LDB: =============== DONE WITH MIGRATION ================ 84196.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84196.7 LDB: Largest compute 3083 load 0.045493 is 13.9% of average load 0.327598 LDB: Average compute 0.011188 is 3.4% of average load 0.327598 LDB: TIME 84196.7 LOAD: AVG 0.327598 MAX 0.352014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84196.7 LOAD: AVG 0.327598 MAX 0.352014 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84196.7 LOAD: AVG 0.327598 MAX 0.345358 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84196.7 LDB: =============== DONE WITH MIGRATION ================ 84196.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47767500 -253.827 -230.644 244.661 -230.644 -225.067 5.19203 244.661 5.19203 -81.3651 GPRESSURE: 47767500 -107.062 -387.771 150.063 -201.269 -251.871 -120.205 39.1084 -62.2961 -247.401 PRESSAVG: 47767500 45.066 10.2781 0.459853 10.2781 16.5812 -7.22811 0.459853 -7.22811 -16.3684 GPRESSAVG: 47767500 45.077 11.0414 0.559192 9.48934 15.1539 -6.21384 -0.948482 -6.69066 -17.5149 TIMING: 47767500 CPU: 84195.7, 0.00925433/step Wall: 84195.7, 0.00925433/step, 5.73897 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47767500 1965.5980 10535.9838 6862.8892 88.8482 -81646.4755 567.6689 0.0000 0.0000 24399.3292 -37226.1583 310.0698 -61625.4875 -37052.3730 309.4932 -186.7532 -202.1112 350790.5429 15.0929 14.2387 PRESSURE: 47768000 555.334 149.338 156.262 149.338 473.115 -237.514 156.262 -237.514 -126.033 GPRESSURE: 47768000 437.209 30.1961 139.435 88.1362 521.078 -276.246 -64.7402 -138.53 74.0902 PRESSAVG: 47768000 -6.05921 -46.9364 8.60528 -46.9364 26.2927 -29.4314 8.60528 -29.4314 -1.14006 GPRESSAVG: 47768000 -7.51659 -46.2686 8.40877 -46.8889 27.1417 -30.7691 5.59843 -28.337 0.85384 TIMING: 47768000 CPU: 84200.3, 0.00923448/step Wall: 84200.3, 0.00923448/step, 5.72538 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47768000 1951.4783 10387.3992 6895.2389 83.6006 -81755.8792 773.6967 0.0000 0.0000 24344.1790 -37320.2866 309.3690 -61664.4656 -37143.0296 309.3710 300.8053 344.1258 349203.6321 6.3645 6.8263 PRESSURE: 47768500 203.759 -257.759 166.511 -257.759 115.356 467.819 166.511 467.819 -262.984 GPRESSURE: 47768500 108.793 -353.306 193.115 -113.941 194.235 341.581 391.268 340.495 -243.042 PRESSAVG: 47768500 -27.6036 -6.68463 -15.01 -6.68463 44.1785 16.9209 -15.01 16.9209 15.63 GPRESSAVG: 47768500 -27.1625 -3.95539 -15.2612 -5.90605 45.4986 18.7915 -15.4185 17.1872 14.8834 TIMING: 47768500 CPU: 84204.9, 0.00924415/step Wall: 84204.9, 0.00924414/step, 5.73009 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47768500 1909.6273 10483.5007 6897.8661 97.8533 -81292.8544 654.3630 0.0000 0.0000 24494.9115 -36754.7327 311.2845 -61249.6441 -36568.2723 309.3150 18.7106 19.9953 350663.9636 10.7350 11.0732 LDB: ============= START OF LOAD BALANCING ============== 84211.1 LDB: ============== END OF LOAD BALANCING =============== 84211.1 LDB: =============== DONE WITH MIGRATION ================ 84211.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84211.5 LDB: Largest compute 3083 load 0.045167 is 13.8% of average load 0.326773 LDB: Average compute 0.011196 is 3.4% of average load 0.326773 LDB: TIME 84211.5 LOAD: AVG 0.326773 MAX 0.349834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84211.5 LOAD: AVG 0.326773 MAX 0.349834 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84211.5 LOAD: AVG 0.326773 MAX 0.344432 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84211.5 LDB: =============== DONE WITH MIGRATION ================ 84211.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47769000 137.329 -135.699 -122.824 -135.699 332.63 215.638 -122.824 215.638 472.989 GPRESSURE: 47769000 -24.0129 -73.0973 -48.2422 -60.2656 501.289 139.277 -180.658 70.541 589.804 PRESSAVG: 47769000 1.17703 7.41708 34.0251 7.41708 -43.8253 -13.4782 34.0251 -13.4782 -35.1738 GPRESSAVG: 47769000 1.41722 7.86697 34.5872 6.84236 -43.983 -16.2992 31.8511 -13.585 -33.6681 TIMING: 47769000 CPU: 84209.6, 0.00927767/step Wall: 84209.6, 0.00927767/step, 5.74958 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47769000 1932.5491 10472.1784 6839.4407 104.1682 -81529.3667 778.4032 0.0000 0.0000 24425.3734 -36977.2536 310.4008 -61402.6270 -36794.1418 311.2528 314.3161 355.6936 350441.5666 -25.9407 -25.4113 PRESSURE: 47769500 -133.702 -331.686 33.1573 -331.686 -445.695 265.643 33.1573 265.643 -178.331 GPRESSURE: 47769500 -126.777 -276.404 61.721 -135.84 -332.267 118.728 -39.0801 -48.8864 -250.004 PRESSAVG: 47769500 -6.88994 -18.3194 17.6743 -18.3194 22.4 11.3095 17.6743 11.3095 -7.7391 GPRESSAVG: 47769500 -7.16701 -18.9271 16.2948 -17.4136 21.9785 11.7933 19.7037 10.8948 -8.26789 TIMING: 47769500 CPU: 84214.2, 0.00922225/step Wall: 84214.2, 0.00922226/step, 5.71396 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47769500 1883.3414 10419.1737 6881.7075 96.7165 -81691.0479 664.5350 0.0000 0.0000 24293.5459 -37452.0279 308.7255 -61745.5738 -37280.7305 309.1921 -252.5759 -236.3496 349844.3139 2.5903 2.1812 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 -220.414 -60.4675 428.98 -60.4675 -53.7079 -227.698 428.98 -227.698 304.046 GPRESSURE: 47770000 -151.869 -66.4158 402.474 -110.183 -102.774 3.1163 299.525 -4.094 306.824 PRESSAVG: 47770000 -5.12667 -56.0909 3.88565 -56.0909 16.8733 -3.46697 3.88565 -3.46697 5.87323 GPRESSAVG: 47770000 -4.32622 -55.835 4.69667 -58.3634 15.7508 -5.41708 2.29175 -2.23289 5.62783 TIMING: 47770000 CPU: 84218.8, 0.00928984/step Wall: 84218.8, 0.00928984/step, 5.75454 hours remaining, 3932.718750 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: 47770000 1892.8043 10368.2988 6892.1526 89.9952 -81594.6655 639.0423 0.0000 0.0000 24408.8950 -37303.4773 310.1914 -61712.3723 -37126.1947 308.3315 9.9745 17.3936 350933.1618 5.8733 5.6841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47770000 PRESSURE: 47770500 443.955 14.3171 111.672 14.3171 -128.599 112.198 111.672 112.198 493.035 GPRESSURE: 47770500 393.942 -120.713 289.086 92.2485 53.5477 112.669 94.7789 215.55 488.875 PRESSAVG: 47770500 -45.4149 18.6557 2.35107 18.6557 59.0112 9.03221 2.35107 9.03221 -26.9504 GPRESSAVG: 47770500 -46.9173 19.6599 1.69416 21.5177 59.6343 10.8656 3.99371 9.53452 -26.3795 TIMING: 47770500 CPU: 84223.5, 0.0092705/step Wall: 84223.5, 0.0092705/step, 5.74127 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47770500 1937.1475 10237.3061 6911.3924 98.9256 -81844.9301 1000.0253 0.0000 0.0000 24415.8416 -37244.2917 310.2797 -61660.1333 -37056.7583 308.9659 269.4635 312.1215 350156.0781 -4.4513 -4.5542 LDB: ============= START OF LOAD BALANCING ============== 84225.9 LDB: ============== END OF LOAD BALANCING =============== 84225.9 LDB: =============== DONE WITH MIGRATION ================ 84225.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84226.3 LDB: Largest compute 3083 load 0.045835 is 14.0% of average load 0.327386 LDB: Average compute 0.011189 is 3.4% of average load 0.327386 LDB: TIME 84226.3 LOAD: AVG 0.327386 MAX 0.357449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84226.3 LOAD: AVG 0.327386 MAX 0.357449 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84226.3 LOAD: AVG 0.327386 MAX 0.345017 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84226.3 LDB: =============== DONE WITH MIGRATION ================ 84226.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47771000 143.334 227.488 147.964 227.488 548.152 -190.713 147.964 -190.713 228.448 GPRESSURE: 47771000 216.915 162.895 77.1228 227.659 728.378 -213.014 -78.4677 -34.1074 49.8242 PRESSAVG: 47771000 17.7681 14.3234 67.1499 14.3234 -28.0226 -19.9744 67.1499 -19.9744 -10.9942 GPRESSAVG: 47771000 16.9917 15.4047 66.1332 13.1399 -26.0841 -21.5172 66.4093 -19.2135 -11.5546 TIMING: 47771000 CPU: 84228.1, 0.00920575/step Wall: 84228.1, 0.00920576/step, 5.6999 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47771000 1963.5990 10367.2878 6873.0692 98.0721 -81655.9619 828.9523 0.0000 0.0000 24328.9738 -37196.0078 309.1758 -61524.9816 -37021.8474 309.1548 306.6449 331.7057 350378.3598 -7.0829 -6.8823 PRESSURE: 47771500 103.715 45.1115 351.526 45.1115 -182.706 3.9254 351.526 3.9254 367.109 GPRESSURE: 47771500 188.704 141.716 127.759 7.93915 -137.182 90.7608 60.9448 191.872 287.715 PRESSAVG: 47771500 37.2905 -46.5105 94.5724 -46.5105 -16.0033 -78.4583 94.5724 -78.4583 0.768046 GPRESSAVG: 47771500 36.6657 -46.9955 95.313 -45.1889 -16.8366 -78.9702 94.1033 -78.561 -0.681183 TIMING: 47771500 CPU: 84232.7, 0.00929622/step Wall: 84232.7, 0.00929622/step, 5.75462 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47771500 1925.7979 10528.1780 6846.6095 89.4056 -81697.9047 898.0293 0.0000 0.0000 24464.5178 -36945.3666 310.8983 -61409.8844 -36770.5873 310.9615 96.0393 113.0789 350342.7074 7.3518 6.3826 PRESSURE: 47772000 359.075 -85.0266 38.1225 -85.0266 190.656 -352.237 38.1225 -352.237 -18.6057 GPRESSURE: 47772000 362.804 -110.741 125.612 -249.385 339.081 -261.668 55.914 -325.549 -2.30691 PRESSAVG: 47772000 -28.2496 27.2073 10.6736 27.2073 -7.71931 -56.6539 10.6736 -56.6539 -6.9072 GPRESSAVG: 47772000 -26.9675 25.801 11.3031 25.7393 -6.66507 -56.7559 8.65763 -55.7849 -8.14887 TIMING: 47772000 CPU: 84237.3, 0.00922538/step Wall: 84237.3, 0.00922538/step, 5.70948 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47772000 1882.4930 10597.3855 6813.3933 84.6617 -81432.8387 832.6272 0.0000 0.0000 24464.0740 -36758.2041 310.8926 -61222.2781 -36595.1437 310.2300 177.0419 233.1927 351426.8092 -14.2920 -13.9272 LDB: ============= START OF LOAD BALANCING ============== 84240.7 LDB: ============== END OF LOAD BALANCING =============== 84240.7 LDB: =============== DONE WITH MIGRATION ================ 84240.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84241.1 LDB: Largest compute 3083 load 0.045919 is 14.0% of average load 0.327459 LDB: Average compute 0.011177 is 3.4% of average load 0.327459 LDB: TIME 84241.1 LOAD: AVG 0.327459 MAX 0.352744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84241.1 LOAD: AVG 0.327459 MAX 0.352744 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84241.1 LOAD: AVG 0.327459 MAX 0.344705 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84241.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 84241.1 PRESSURE: 47772500 607.716 -157.22 -196.038 -157.22 435.973 -369.048 -196.038 -369.048 255.107 GPRESSURE: 47772500 625.959 -202.28 -335.016 -171.235 474.362 -153.197 -137.927 -400.258 279.823 PRESSAVG: 47772500 -26.2697 20.212 52.8998 20.212 -64.7595 -30.7215 52.8998 -30.7215 8.91691 GPRESSAVG: 47772500 -26.488 21.7942 52.4269 21.8662 -63.6337 -30.6517 54.5566 -31.4361 10.7629 TIMING: 47772500 CPU: 84242, 0.00926552/step Wall: 84242, 0.00926553/step, 5.73304 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47772500 1858.3062 10471.2255 6866.0124 92.1587 -81365.3371 673.2828 0.0000 0.0000 24323.9541 -37080.3974 309.1120 -61404.3516 -36904.1379 309.9245 432.9319 460.0481 350498.4709 -27.3708 -26.4529 PRESSURE: 47773000 439.051 -368.132 170.681 -368.132 284.371 237.817 170.681 237.817 -14.4136 GPRESSURE: 47773000 243.536 -161.343 116.867 -309.373 386.216 268.385 231.878 248.347 131.101 PRESSAVG: 47773000 -5.74227 15.231 14.216 15.231 2.05838 13.4291 14.216 13.4291 4.98037 GPRESSAVG: 47773000 -5.71827 17.6563 14.4868 15.7934 2.5255 12.8208 15.4394 14.5765 4.46948 TIMING: 47773000 CPU: 84246.6, 0.00927438/step Wall: 84246.6, 0.00927438/step, 5.73724 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47773000 1908.1186 10465.1214 6848.2375 94.2559 -81744.5567 831.6265 0.0000 0.0000 24550.1289 -37047.0679 311.9862 -61597.1968 -36863.3135 310.1609 236.3361 253.6177 350497.5905 0.4322 0.4256 PRESSURE: 47773500 -192.609 -492.173 25.8462 -492.173 -444.156 -327.707 25.8462 -327.707 -9.18952 GPRESSURE: 47773500 -112.924 -493.386 17.0098 -127.379 -344.921 -375.308 -3.45476 -247.477 -124.744 PRESSAVG: 47773500 -32.1863 -16.7011 32.1304 -16.7011 7.57404 18.5062 32.1304 18.5062 30.5251 GPRESSAVG: 47773500 -30.344 -16.8477 32.8569 -15.2498 7.48778 17.9996 31.2413 18.3571 30.2712 TIMING: 47773500 CPU: 84251.3, 0.00930801/step Wall: 84251.3, 0.00930801/step, 5.75675 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47773500 1912.1593 10460.9129 6837.6147 87.7604 -81621.2925 624.0741 0.0000 0.0000 24597.2163 -37101.5548 312.5846 -61698.7711 -36926.1834 309.7681 -215.3184 -194.1964 350336.9435 1.9710 2.4717 LDB: ============= START OF LOAD BALANCING ============== 84255.6 LDB: ============== END OF LOAD BALANCING =============== 84255.6 LDB: =============== DONE WITH MIGRATION ================ 84255.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84256 LDB: Largest compute 454 load 0.044674 is 13.6% of average load 0.328196 LDB: Average compute 0.011236 is 3.4% of average load 0.328196 LDB: TIME 84256 LOAD: AVG 0.328196 MAX 0.365675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84256 LOAD: AVG 0.328196 MAX 0.365675 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84256 LOAD: AVG 0.328196 MAX 0.345978 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84256 LDB: =============== DONE WITH MIGRATION ================ 84256 Info: useSync: 1 useProxySync: 0 PRESSURE: 47774000 -301.026 271.496 -241.485 271.496 170.078 6.54297 -241.485 6.54297 450.146 GPRESSURE: 47774000 -195.214 58.9206 21.1733 444.325 174.84 -121.665 -180.338 -105.813 410.617 PRESSAVG: 47774000 29.8647 -4.67661 -8.0216 -4.67661 20.9549 -28.9986 -8.0216 -28.9986 31.5424 GPRESSAVG: 47774000 30.5554 -5.03229 -7.57848 -5.89532 22.5427 -28.9407 -10.6315 -30.3619 31.9465 TIMING: 47774000 CPU: 84255.9, 0.00928493/step Wall: 84255.9, 0.00928493/step, 5.74118 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47774000 1947.6934 10460.0282 6850.8601 82.5604 -82038.8757 962.3306 0.0000 0.0000 24312.1629 -37423.2402 308.9621 -61735.4030 -37246.1972 309.7868 106.3996 130.0808 350746.7949 27.4540 28.3482 PRESSURE: 47774500 -290.67 -402.117 -105.307 -402.117 126.984 51.7066 -105.307 51.7066 225.572 GPRESSURE: 47774500 -129.035 -181.723 -78.7829 -327.948 42.7223 271.505 -144.127 -39.9447 139.851 PRESSAVG: 47774500 -14.2418 -34.2386 -13.4997 -34.2386 66.6251 -19.1052 -13.4997 -19.1052 -5.71112 GPRESSAVG: 47774500 -14.396 -33.8385 -12.1366 -34.2741 67.3278 -18.4241 -13.0629 -18.5032 -5.45379 TIMING: 47774500 CPU: 84260.5, 0.00924468/step Wall: 84260.5, 0.00924468/step, 5.71501 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47774500 1902.1938 10449.2595 6933.9732 83.5295 -81526.8118 600.7603 0.0000 0.0000 24195.4729 -37361.6224 307.4792 -61557.0953 -37181.9326 308.7052 20.6287 17.8461 350414.2544 15.5574 15.8260 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 17.0627 -101.981 -111.809 -101.981 340.323 -72.144 -111.809 -72.144 219.795 GPRESSURE: 47775000 105.951 -185.361 1.17705 -220.11 344.72 -68.8489 -113.737 -6.93933 131.764 PRESSAVG: 47775000 -27.4383 -38.0689 12.5002 -38.0689 84.4799 -79.854 12.5002 -79.854 21.8483 GPRESSAVG: 47775000 -29.1811 -35.8371 12.5216 -39.2049 84.7362 -79.5609 14.1822 -78.1025 20.2473 TIMING: 47775000 CPU: 84265.2, 0.0092856/step Wall: 84265.2, 0.0092856/step, 5.73902 hours remaining, 3932.718750 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: 47775000 1953.2978 10451.3240 6900.1578 89.6750 -81665.5009 815.3966 0.0000 0.0000 24313.5158 -37142.1339 308.9793 -61455.6497 -36968.1262 310.2088 192.3935 194.1449 349938.4255 26.2966 25.2675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47775000 LDB: ============= START OF LOAD BALANCING ============== 84270.4 LDB: ============== END OF LOAD BALANCING =============== 84270.4 LDB: =============== DONE WITH MIGRATION ================ 84270.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84270.8 LDB: Largest compute 3083 load 0.044965 is 13.7% of average load 0.327802 LDB: Average compute 0.011203 is 3.4% of average load 0.327802 LDB: TIME 84270.8 LOAD: AVG 0.327802 MAX 0.354906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84270.8 LOAD: AVG 0.327802 MAX 0.354906 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84270.8 LOAD: AVG 0.327802 MAX 0.344379 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84270.8 LDB: =============== DONE WITH MIGRATION ================ 84270.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47775500 314.892 -315.658 84.4496 -315.658 -47.0763 25.8588 84.4496 25.8588 -170.16 GPRESSURE: 47775500 225.592 -421.171 -46.2992 -403.028 -27.5674 79.7628 106.637 -44.9701 -66.4317 PRESSAVG: 47775500 2.49629 -30.9133 42.8166 -30.9133 36.8237 46.6256 42.8166 46.6256 -30.4733 GPRESSAVG: 47775500 1.97324 -30.3224 42.0329 -30.9333 35.5444 45.9233 41.1662 47.2188 -30.3162 TIMING: 47775500 CPU: 84269.8, 0.00928719/step Wall: 84269.8, 0.00928719/step, 5.73871 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47775500 1805.3084 10487.6378 6942.5307 88.7575 -81624.6246 681.5032 0.0000 0.0000 24471.8981 -37146.9889 310.9921 -61618.8870 -36961.2380 310.5160 32.5519 43.8644 351085.5678 2.9489 2.4005 PRESSURE: 47776000 -153.418 31.3395 -120.481 31.3395 -226.697 -161.833 -120.481 -161.833 -101.213 GPRESSURE: 47776000 -214.708 114.086 -205.263 -99.76 -253.201 -1.67517 22.4642 -109.838 23.1206 PRESSAVG: 47776000 34.794 34.7166 35.9116 34.7166 38.2853 -45.6549 35.9116 -45.6549 -32.4909 GPRESSAVG: 47776000 35.2181 33.9246 35.1019 33.2932 38.7789 -45.1216 36.49 -44.5002 -33.4127 TIMING: 47776000 CPU: 84274.5, 0.00929931/step Wall: 84274.5, 0.00929931/step, 5.74491 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47776000 1891.4148 10519.8515 6835.5024 93.8774 -81149.8100 413.3261 0.0000 0.0000 24218.0258 -37177.8120 307.7658 -61395.8379 -37010.1532 309.8949 -160.4427 -148.2627 351775.0972 13.5295 13.5281 PRESSURE: 47776500 -17.2865 -42.6254 115.099 -42.6254 452.487 61.9658 115.099 61.9658 107.164 GPRESSURE: 47776500 42.7971 -103.108 73.2492 159.405 365.758 -119.87 300.058 90.1075 174.656 PRESSAVG: 47776500 -12.9533 15.7834 12.7617 15.7834 -2.58798 7.86406 12.7617 7.86406 -20.9578 GPRESSAVG: 47776500 -12.967 14.3383 12.5897 17.8071 -0.722825 7.90313 10.7335 6.0511 -22.1359 TIMING: 47776500 CPU: 84279.1, 0.00923756/step Wall: 84279.1, 0.00923756/step, 5.70548 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47776500 1890.0528 10419.6351 6867.4988 89.6329 -81521.8624 753.7241 0.0000 0.0000 24291.8702 -37209.4485 308.7042 -61501.3187 -37038.6350 309.7530 180.7881 194.4039 352243.5643 -12.1664 -11.9419 LDB: ============= START OF LOAD BALANCING ============== 84285.2 LDB: ============== END OF LOAD BALANCING =============== 84285.2 LDB: =============== DONE WITH MIGRATION ================ 84285.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84285.6 LDB: Largest compute 1338 load 0.042755 is 13.1% of average load 0.327295 LDB: Average compute 0.011219 is 3.4% of average load 0.327295 LDB: TIME 84285.6 LOAD: AVG 0.327295 MAX 0.354821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84285.6 LOAD: AVG 0.327295 MAX 0.354821 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84285.6 LOAD: AVG 0.327295 MAX 0.344565 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84285.6 LDB: =============== DONE WITH MIGRATION ================ 84285.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47777000 -800.352 89.0451 -364.965 89.0451 -168.007 -41.9143 -364.965 -41.9143 -654.803 GPRESSURE: 47777000 -776.502 184.661 -283.026 -32.4361 -280.72 106.96 -410.835 -82.7698 -552.203 PRESSAVG: 47777000 -7.94824 42.6033 -3.80771 42.6033 -27.9276 -50.9062 -3.80771 -50.9062 -18.4548 GPRESSAVG: 47777000 -6.31991 44.1583 -5.01848 42.8784 -28.482 -51.1982 -1.97936 -50.5371 -17.7585 TIMING: 47777000 CPU: 84283.7, 0.0092799/step Wall: 84283.7, 0.0092799/step, 5.73034 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47777000 1886.9568 10490.3952 6860.2534 94.1774 -81463.7543 681.3994 0.0000 0.0000 24591.9342 -36858.6378 312.5175 -61450.5720 -36674.3100 311.2258 -541.0541 -536.4749 350897.5676 -18.1102 -17.5201 PRESSURE: 47777500 -210.258 -2.31281 295.355 -2.31281 -197.632 228.93 295.355 228.93 -263.762 GPRESSURE: 47777500 -299.293 -86.5091 381.287 105.089 -201.082 212.439 274.019 115.586 -156.069 PRESSAVG: 47777500 -39.5662 13.88 14.6205 13.88 2.20644 -31.1072 14.6205 -31.1072 10.7639 GPRESSAVG: 47777500 -40.9954 11.2789 12.1997 14.7721 2.00049 -31.2742 16.2728 -30.7037 9.20217 TIMING: 47777500 CPU: 84288.3, 0.00924055/step Wall: 84288.3, 0.00924055/step, 5.70476 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47777500 1972.9766 10474.6467 6817.6424 85.8116 -81367.4386 602.1823 0.0000 0.0000 24515.4597 -36898.7192 311.5457 -61414.1789 -36724.1505 310.6585 -223.8839 -218.8146 350179.5069 -8.8653 -9.9309 PRESSURE: 47778000 -189.99 120.226 -217.287 120.226 842.818 -123.933 -217.287 -123.933 -14.5654 GPRESSURE: 47778000 -200.616 74.1481 -76.6308 85.5879 668.928 -31.8264 -265.73 -49.54 193.993 PRESSAVG: 47778000 -36.6375 15.1106 50.147 15.1106 -10.622 -17.4871 50.147 -17.4871 -0.64385 GPRESSAVG: 47778000 -34.4445 14.8927 51.1029 14.7106 -10.9174 -18.0966 49.1902 -17.3288 -0.834859 TIMING: 47778000 CPU: 84293, 0.00922816/step Wall: 84293, 0.00922816/step, 5.69583 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47778000 1893.2509 10402.7975 6891.7822 86.8921 -81599.5728 740.2991 0.0000 0.0000 24241.2831 -37343.2680 308.0614 -61584.5510 -37161.4857 310.3271 212.7541 220.7680 349001.5093 -15.9678 -15.3989 PRESSURE: 47778500 -150.342 -144.222 -32.7064 -144.222 -237.772 -518.253 -32.7064 -518.253 -147.32 GPRESSURE: 47778500 -186.783 -67.7132 111.213 -271.757 -137.148 -343.705 -64.6244 -224.349 -170.371 PRESSAVG: 47778500 -1.46773 11.3164 50.7964 11.3164 -30.7423 28.2719 50.7964 28.2719 40.9091 GPRESSAVG: 47778500 -2.58849 11.8474 48.6927 12.5085 -30.0585 25.9065 50.1439 29.5975 40.2489 TIMING: 47778500 CPU: 84297.6, 0.00921591/step Wall: 84297.6, 0.00921591/step, 5.68699 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47778500 1917.4496 10494.1771 6908.5723 89.9492 -81555.8212 658.7499 0.0000 0.0000 24370.8584 -37116.0646 309.7080 -61486.9230 -36946.3601 310.0533 -178.4777 -164.7674 350688.7865 2.8997 2.5340 LDB: ============= START OF LOAD BALANCING ============== 84300 LDB: ============== END OF LOAD BALANCING =============== 84300 LDB: =============== DONE WITH MIGRATION ================ 84300 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84300.4 LDB: Largest compute 3084 load 0.044357 is 13.5% of average load 0.327813 LDB: Average compute 0.011193 is 3.4% of average load 0.327813 LDB: TIME 84300.4 LOAD: AVG 0.327813 MAX 0.350334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84300.4 LOAD: AVG 0.327813 MAX 0.350334 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84300.4 LOAD: AVG 0.327813 MAX 0.34545 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84300.4 LDB: =============== DONE WITH MIGRATION ================ 84300.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47779000 -165.95 -182.983 337.939 -182.983 260.534 -85.0734 337.939 -85.0734 534.587 GPRESSURE: 47779000 8.52881 -64.6168 379.419 -199.634 185.256 -112.942 423.347 -27.9892 519.748 PRESSAVG: 47779000 -34.2404 5.31052 53.7097 5.31052 58.9604 21.8549 53.7097 21.8549 15.7504 GPRESSAVG: 47779000 -34.7771 6.07825 55.4133 6.22612 58.4435 22.7223 54.8139 22.1395 19.3226 TIMING: 47779000 CPU: 84302.2, 0.00924888/step Wall: 84302.2, 0.00924888/step, 5.70604 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47779000 1898.0848 10413.9735 6887.2903 86.3165 -81539.3704 686.4941 0.0000 0.0000 24312.5503 -37254.6609 308.9671 -61567.2112 -37074.4686 310.0596 209.7235 237.8443 349528.0472 13.4901 14.3297 PRESSURE: 47779500 -23.1559 349.848 52.9094 349.848 -319.446 111.094 52.9094 111.094 -503.882 GPRESSURE: 47779500 7.36751 344.381 -30.1829 74.9988 -218.59 128.874 18.1027 90.2697 -583.7 PRESSAVG: 47779500 -68.3185 -3.95563 29.0751 -3.95563 43.8527 12.2681 29.0751 12.2681 6.19969 GPRESSAVG: 47779500 -67.5418 -6.82802 28.8463 -2.8386 43.8812 10.7977 26.8447 11.6782 3.64597 TIMING: 47779500 CPU: 84306.8, 0.00924055/step Wall: 84306.8, 0.00924055/step, 5.69962 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47779500 1906.1850 10420.7884 6828.6423 79.4209 -81321.1498 434.9064 0.0000 0.0000 24480.3983 -37170.8085 311.1001 -61651.2068 -36991.4402 309.5651 -282.1613 -264.9743 351248.4046 -6.0887 -6.6715 WRITING COORDINATES TO DCD FILE AT STEP 47780000 WRITING COORDINATES TO RESTART FILE AT STEP 47780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47780000 -183.316 207.337 207.072 207.337 26.3933 185.751 207.072 185.751 164.436 GPRESSURE: 47780000 -239.557 -36.5417 140.065 150.321 201.608 117.873 130.698 18.6713 108.024 PRESSAVG: 47780000 19.9842 96.0403 49.3079 96.0403 26.2116 -2.28514 49.3079 -2.28514 -34.0157 GPRESSAVG: 47780000 19.651 97.464 46.7309 93.9876 25.2378 -3.19142 50.9513 -1.89949 -32.7637 TIMING: 47780000 CPU: 84311.4, 0.00925669/step Wall: 84311.4, 0.00925669/step, 5.70829 hours remaining, 3932.718750 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: 47780000 1865.6741 10389.3049 6958.9566 94.0722 -81479.8879 672.2943 0.0000 0.0000 24527.1056 -36972.4802 311.6936 -61499.5858 -36799.3653 310.1378 2.5045 23.3582 349266.7627 4.0601 4.0417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47780000 LDB: ============= START OF LOAD BALANCING ============== 84314.8 LDB: ============== END OF LOAD BALANCING =============== 84314.8 LDB: =============== DONE WITH MIGRATION ================ 84314.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84315.2 LDB: Largest compute 590 load 0.044642 is 13.6% of average load 0.328376 LDB: Average compute 0.011220 is 3.4% of average load 0.328376 LDB: TIME 84315.2 LOAD: AVG 0.328376 MAX 0.360349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84315.2 LOAD: AVG 0.328376 MAX 0.360349 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84315.2 LOAD: AVG 0.328376 MAX 0.34586 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84315.2 LDB: =============== DONE WITH MIGRATION ================ 84315.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47780500 -270.972 89.3898 -240.412 89.3898 482.121 -105.054 -240.412 -105.054 721.723 GPRESSURE: 47780500 -146.963 202.865 -243.997 91.0151 488.285 -211.231 -206.291 -23.0686 645.792 PRESSAVG: 47780500 36.4861 -56.2454 15.1193 -56.2454 -28.2846 -11.9189 15.1193 -11.9189 8.6837 GPRESSAVG: 47780500 36.6739 -57.7595 15.1141 -55.8178 -28.7809 -13.2451 15.5828 -10.0714 8.0392 TIMING: 47780500 CPU: 84316.1, 0.0093093/step Wall: 84316.1, 0.0093093/step, 5.73944 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47780500 1890.2477 10420.9937 6918.8095 81.3001 -81536.4803 750.8789 0.0000 0.0000 24665.8865 -36808.3641 313.4573 -61474.2505 -36633.6186 310.9389 310.9572 329.0380 350732.9154 5.6284 5.3107 PRESSURE: 47781000 -282.81 -187.938 27.0044 -187.938 -440.223 284.655 27.0044 284.655 -470.933 GPRESSURE: 47781000 -215 -160.262 41.5918 -271.548 -447.325 338.958 -32.1223 89.6406 -461.082 PRESSAVG: 47781000 53.2302 -121.164 39.5905 -121.164 -27.9245 13.0606 39.5905 13.0606 -18.7445 GPRESSAVG: 47781000 53.2292 -120.282 39.5143 -121.205 -28.9379 13.7912 39.6429 11.1327 -19.4585 TIMING: 47781000 CPU: 84320.7, 0.00925467/step Wall: 84320.7, 0.00925467/step, 5.70448 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47781000 1917.4132 10398.4912 6947.0255 91.7697 -81274.2998 582.5132 0.0000 0.0000 24187.9916 -37149.0954 307.3841 -61337.0870 -36985.9472 310.7344 -397.9887 -374.4688 352804.0605 2.1871 1.6109 PRESSURE: 47781500 -363.759 119.025 -171.906 119.025 -390.725 428.026 -171.906 428.026 -552.038 GPRESSURE: 47781500 -302.081 99.202 8.31111 77.8016 -442.481 443.726 -189.619 379.423 -554.077 PRESSAVG: 47781500 8.43115 27.1092 11.338 27.1092 -43.806 55.4659 11.338 55.4659 14.5683 GPRESSAVG: 47781500 9.00683 26.444 10.9386 28.1515 -44.9481 56.8813 12.7718 54.707 13.1599 TIMING: 47781500 CPU: 84325.4, 0.00931895/step Wall: 84325.4, 0.00931895/step, 5.74281 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47781500 1902.2570 10392.4957 6948.6362 90.8112 -81467.6505 674.6080 0.0000 0.0000 24283.1998 -37175.6427 308.5941 -61458.8425 -37009.4822 309.6649 -435.5071 -432.8799 350353.7838 -6.9355 -7.5938 LDB: ============= START OF LOAD BALANCING ============== 84329.7 LDB: ============== END OF LOAD BALANCING =============== 84329.7 LDB: =============== DONE WITH MIGRATION ================ 84329.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84330.1 LDB: Largest compute 3084 load 0.045504 is 13.9% of average load 0.327827 LDB: Average compute 0.011219 is 3.4% of average load 0.327827 LDB: TIME 84330.1 LOAD: AVG 0.327827 MAX 0.351991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84330.1 LOAD: AVG 0.327827 MAX 0.351991 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84330.1 LOAD: AVG 0.327827 MAX 0.345355 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84330.1 LDB: =============== DONE WITH MIGRATION ================ 84330.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47782000 -64.631 134.805 182.604 134.805 -297.706 0.699853 182.604 0.699853 -233.022 GPRESSURE: 47782000 -193.986 201.461 160.895 103.041 -159.846 55.8131 113.964 -12.3404 -188.61 PRESSAVG: 47782000 22.9956 1.24636 0.014504 1.24636 -28.6739 59.7089 0.014504 59.7089 -14.9468 GPRESSAVG: 47782000 21.6349 3.78179 0.32961 0.909158 -29.0148 59.2091 -0.73572 61.0165 -14.2171 TIMING: 47782000 CPU: 84330, 0.00930516/step Wall: 84330, 0.00930516/step, 5.73301 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47782000 1930.9575 10473.0418 6918.3571 95.1641 -81804.1518 810.9492 0.0000 0.0000 24438.1164 -37137.5656 310.5628 -61575.6819 -36973.1086 309.7362 -198.4528 -180.8139 350786.9039 -6.8750 -7.1990 PRESSURE: 47782500 -452.944 217.707 306.055 217.707 285.563 149.759 306.055 149.759 -52.0625 GPRESSURE: 47782500 -396.033 177.414 354.678 214.765 341.577 -23.1176 205.004 54.4299 -127.599 PRESSAVG: 47782500 -19.2689 47.4897 -0.333582 47.4897 -8.1705 -16.794 -0.333582 -16.794 48.425 GPRESSAVG: 47782500 -17.0696 47.0893 0.626056 49.0819 -9.53877 -15.8624 -0.257656 -17.8334 48.844 TIMING: 47782500 CPU: 84334.7, 0.00930058/step Wall: 84334.7, 0.00930058/step, 5.7289 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47782500 1941.6410 10523.8835 6923.2611 96.3570 -81342.0196 519.4254 0.0000 0.0000 24498.8744 -36838.5771 311.3349 -61337.4516 -36650.9272 311.8089 -73.1478 -60.6850 350575.1028 6.9952 7.4119 PRESSURE: 47783000 433.721 -63.3605 -267.466 -63.3605 205.273 176.058 -267.466 176.058 586.903 GPRESSURE: 47783000 332.012 14.5278 -197.541 -37.6989 290.406 45.7055 -154.523 264.372 632.805 PRESSAVG: 47783000 54.1694 -8.27969 21.6173 -8.27969 25.1785 -24.8172 21.6173 -24.8172 -13.4721 GPRESSAVG: 47783000 55.0726 -10.5133 23.569 -8.41638 26.3262 -23.1257 21.0383 -24.007 -13.3854 TIMING: 47783000 CPU: 84339.3, 0.00927001/step Wall: 84339.3, 0.00927001/step, 5.70878 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47783000 1872.4290 10200.8886 6971.7180 91.3878 -81509.2007 728.8803 0.0000 0.0000 24418.1681 -37225.7289 310.3093 -61643.8971 -37035.3590 310.7843 408.6323 418.4079 350472.8107 21.9586 22.6711 LDB: ============= START OF LOAD BALANCING ============== 84344.6 LDB: ============== END OF LOAD BALANCING =============== 84344.6 LDB: =============== DONE WITH MIGRATION ================ 84344.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84345 LDB: Largest compute 590 load 0.043253 is 13.1% of average load 0.329376 LDB: Average compute 0.011213 is 3.4% of average load 0.329376 LDB: TIME 84345 LOAD: AVG 0.329376 MAX 0.366162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84345 LOAD: AVG 0.329376 MAX 0.366162 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84345 LOAD: AVG 0.329376 MAX 0.347155 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84345 LDB: =============== DONE WITH MIGRATION ================ 84345 Info: useSync: 1 useProxySync: 0 PRESSURE: 47783500 -30.2472 132.934 -180.699 132.934 124.503 -170.128 -180.699 -170.128 152.759 GPRESSURE: 47783500 85.8563 263.414 -39.1834 103.003 141.617 -242.089 -221.775 -94.4508 44.1972 PRESSAVG: 47783500 31.9627 15.5843 -33.4947 15.5843 10.187 9.64685 -33.4947 9.64685 -17.9333 GPRESSAVG: 47783500 31.5009 17.3521 -34.1754 16.2582 11.1487 10.5409 -33.5763 9.86494 -17.312 TIMING: 47783500 CPU: 84344, 0.00936902/step Wall: 84344, 0.00936902/step, 5.76845 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47783500 1908.9600 10402.3614 6916.9864 81.5707 -81658.2993 839.7935 0.0000 0.0000 24236.1150 -37272.5124 307.9957 -61508.6274 -37096.6802 309.3671 82.3381 90.5567 350379.0819 8.0721 8.4459 PRESSURE: 47784000 172.672 -125.355 -5.04423 -125.355 452.268 -95.0645 -5.04423 -95.0645 369.418 GPRESSURE: 47784000 198.718 -36.4875 74.4699 -248.28 529.956 -145.394 -18.2234 -27.7964 308.556 PRESSAVG: 47784000 -27.5656 10.604 -5.55161 10.604 27.2057 21.6198 -5.55161 21.6198 18.471 GPRESSAVG: 47784000 -25.7637 10.077 -3.87679 11.0625 27.5041 22.3602 -7.3178 21.9994 16.7731 TIMING: 47784000 CPU: 84348.6, 0.00927543/step Wall: 84348.6, 0.00927543/step, 5.70954 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47784000 1867.3565 10407.5215 6894.5842 92.1081 -81720.8468 755.2419 0.0000 0.0000 24497.0037 -37207.0309 311.3111 -61704.0346 -37034.4558 309.8907 331.4526 345.7433 349449.6525 6.0370 6.1711 PRESSURE: 47784500 175.931 -257.839 117.566 -257.839 504.838 -50.2806 117.566 -50.2806 2.86273 GPRESSURE: 47784500 217.074 -406.481 249.611 -224.253 451.133 -43.3162 199.182 240.376 10.4847 PRESSAVG: 47784500 9.79805 -12.3196 -39.1562 -12.3196 -3.1997 34.157 -39.1562 34.157 -4.12649 GPRESSAVG: 47784500 9.67864 -12.7877 -41.0241 -13.6341 -3.05936 35.1578 -37.8609 34.1971 -4.26216 TIMING: 47784500 CPU: 84353.3, 0.00931518/step Wall: 84353.3, 0.00931518/step, 5.73272 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47784500 1868.9541 10537.7425 6897.2075 78.8259 -81814.5685 828.1271 0.0000 0.0000 24531.7836 -37071.9278 311.7531 -61603.7114 -36897.8780 309.8736 227.8773 226.2305 349865.3327 0.8240 0.7857 LDB: ============= START OF LOAD BALANCING ============== 84359.5 LDB: ============== END OF LOAD BALANCING =============== 84359.5 LDB: =============== DONE WITH MIGRATION ================ 84359.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84359.8 LDB: Largest compute 238 load 0.044064 is 13.4% of average load 0.328033 LDB: Average compute 0.011198 is 3.4% of average load 0.328033 LDB: TIME 84359.8 LOAD: AVG 0.328033 MAX 0.351059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84359.8 LOAD: AVG 0.328033 MAX 0.351059 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84359.8 LOAD: AVG 0.328033 MAX 0.345473 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84359.9 LDB: =============== DONE WITH MIGRATION ================ 84359.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47785000 WRITING COORDINATES TO RESTART FILE AT STEP 47785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47785000 228.04 195.541 -346.564 195.541 642.216 253.746 -346.564 253.746 -148.058 GPRESSURE: 47785000 378.492 263.254 -267.724 284.698 556.223 175.033 -379.052 375.295 -157.31 PRESSAVG: 47785000 -56.3452 29.2828 -16.4749 29.2828 4.99477 41.5776 -16.4749 41.5776 -0.660201 GPRESSAVG: 47785000 -55.7148 27.4156 -16.3487 28.1203 4.59297 41.1035 -16.7244 41.5738 -0.622246 TIMING: 47785000 CPU: 84358, 0.0093459/step Wall: 84358, 0.0093459/step, 5.75033 hours remaining, 3932.718750 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: 47785000 1890.0119 10484.3488 6895.0506 85.3293 -81353.4892 604.1997 0.0000 0.0000 24238.4678 -37156.0811 308.0256 -61394.5490 -36986.7353 310.0853 240.7326 259.1351 351349.7362 -17.3369 -17.2480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47785000 PRESSURE: 47785500 415.33 -182.835 17.4481 -182.835 117.569 417.187 17.4481 417.187 -373.044 GPRESSURE: 47785500 346.838 -16.8525 3.62873 -55.0723 180.602 445.213 61.2691 440.447 -292.82 PRESSAVG: 47785500 -4.32825 -13.1273 -2.99431 -13.1273 21.412 -16.3343 -2.99431 -16.3343 7.77734 GPRESSAVG: 47785500 -4.40614 -12.7241 -4.47891 -14.4448 20.1048 -15.4636 -3.20973 -20.0807 7.81401 TIMING: 47785500 CPU: 84362.6, 0.00927764/step Wall: 84362.6, 0.00927764/step, 5.70704 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47785500 1902.3718 10289.7426 6894.8611 94.3153 -81315.2753 531.8835 0.0000 0.0000 24307.8248 -37294.2762 308.9070 -61602.1010 -37113.7664 309.1263 53.2851 78.2066 350618.9322 8.2870 7.8376 PRESSURE: 47786000 -234.102 193.752 97.1963 193.752 -401.16 234.235 97.1963 234.235 -303.639 GPRESSURE: 47786000 -247.163 224.436 -24.1149 174.729 -411.471 219.024 -74.0551 188.101 -204.543 PRESSAVG: 47786000 -6.8155 -55.8899 36.0904 -55.8899 37.3342 23.5904 36.0904 23.5904 46.5461 GPRESSAVG: 47786000 -5.10368 -56.6375 35.3757 -56.1931 37.5742 23.6817 36.6109 24.307 47.7188 TIMING: 47786000 CPU: 84367.3, 0.0093274/step Wall: 84367.3, 0.0093274/step, 5.73635 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47786000 1904.1804 10364.4037 6865.3701 101.7048 -81243.3891 583.3652 0.0000 0.0000 24344.3890 -37079.9758 309.3717 -61424.3648 -36911.4107 309.7292 -312.9672 -287.7255 351924.5304 25.6883 26.7298 PRESSURE: 47786500 -250.115 16.557 66.4192 16.557 -446.674 139.925 66.4192 139.925 -231.006 GPRESSURE: 47786500 -286.219 52.6096 43.0826 -12.02 -354.188 316.205 17.8575 60.8094 -239.835 PRESSAVG: 47786500 -11.8982 -13.0672 -0.0136259 -13.0672 36.0146 40.0848 -0.0136258 40.0848 -43.6396 GPRESSAVG: 47786500 -11.2056 -12.7206 1.59198 -13.5497 34.9062 40.6115 -1.52558 39.0689 -43.8733 TIMING: 47786500 CPU: 84371.9, 0.00932821/step Wall: 84371.9, 0.00932821/step, 5.73555 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47786500 1954.0417 10340.4946 6917.6691 85.2476 -81574.4393 704.7845 0.0000 0.0000 24220.9917 -37351.2101 307.8035 -61572.2018 -37181.9183 308.6013 -309.2648 -293.4141 350775.7041 -6.5078 -6.7242 LDB: ============= START OF LOAD BALANCING ============== 84374.4 LDB: ============== END OF LOAD BALANCING =============== 84374.4 LDB: =============== DONE WITH MIGRATION ================ 84374.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84374.8 LDB: Largest compute 454 load 0.046574 is 14.2% of average load 0.329047 LDB: Average compute 0.011245 is 3.4% of average load 0.329047 LDB: TIME 84374.8 LOAD: AVG 0.329047 MAX 0.355202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84374.8 LOAD: AVG 0.329047 MAX 0.355202 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84374.8 LOAD: AVG 0.329047 MAX 0.346868 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84374.8 LDB: =============== DONE WITH MIGRATION ================ 84374.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47787000 -353.919 264.409 -297.049 264.409 -120.322 -130.126 -297.049 -130.126 -101.114 GPRESSURE: 47787000 -220.013 338.251 -230.836 353.174 -133.789 -266.486 -29.1833 -251.984 -192.522 PRESSAVG: 47787000 45.3734 -12.4868 5.34296 -12.4868 1.08019 -4.87171 5.34296 -4.87171 14.476 GPRESSAVG: 47787000 45.687 -15.7707 7.21345 -11.9919 -1.16561 -6.70096 5.70808 -3.14066 13.587 TIMING: 47787000 CPU: 84376.6, 0.00928852/step Wall: 84376.6, 0.00928852/step, 5.70986 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47787000 1952.8756 10517.3384 6928.9967 77.7026 -81501.1133 569.2925 0.0000 0.0000 24265.2458 -37189.6615 308.3659 -61454.9073 -37019.3834 307.7623 -191.7850 -182.1079 351363.5262 20.3099 19.3695 PRESSURE: 47787500 352.029 412.976 87.3523 412.976 -87.0224 7.33893 87.3523 7.33893 -204.782 GPRESSURE: 47787500 325.584 173.446 77.7016 426.51 -21.645 44.4508 -3.2194 -211.961 -114.201 PRESSAVG: 47787500 14.2114 7.6138 -25.932 7.6138 -24.4967 -14.6316 -25.932 -14.6316 32.7122 GPRESSAVG: 47787500 13.8563 8.23686 -29.2589 7.06255 -22.706 -13.6046 -25.2613 -16.5985 31.1735 TIMING: 47787500 CPU: 84381.2, 0.00931729/step Wall: 84381.2, 0.00931729/step, 5.72625 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47787500 1881.2672 10413.4472 6856.6558 83.7747 -81525.4835 665.3307 0.0000 0.0000 24435.4294 -37189.5784 310.5286 -61625.0078 -37011.4835 309.7755 20.0749 63.2461 351619.0691 7.4756 7.4413 PRESSURE: 47788000 -25.1182 -41.386 100.805 -41.386 59.3388 -30.5357 100.805 -30.5357 -308.44 GPRESSURE: 47788000 48.0291 -52.2418 90.007 -55.2766 -21.2881 -101.342 46.6413 125.988 -233.872 PRESSAVG: 47788000 23.5145 16.7171 -28.9638 16.7171 -8.82404 25.4125 -28.9638 25.4125 -20.0461 GPRESSAVG: 47788000 25.3314 16.8182 -26.6944 16.7836 -8.83151 26.3275 -29.1122 24.172 -19.8773 TIMING: 47788000 CPU: 84385.9, 0.00927721/step Wall: 84385.9, 0.00927721/step, 5.70033 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47788000 1897.1782 10481.2864 6961.9838 92.1662 -81440.5442 711.0293 0.0000 0.0000 24341.4324 -36955.4679 309.3341 -61296.9002 -36773.2663 309.8891 -91.4063 -69.0437 350472.2972 -1.7852 -1.1258 LDB: ============= START OF LOAD BALANCING ============== 84389.3 LDB: ============== END OF LOAD BALANCING =============== 84389.3 LDB: =============== DONE WITH MIGRATION ================ 84389.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84389.6 LDB: Largest compute 3084 load 0.045398 is 13.9% of average load 0.327723 LDB: Average compute 0.011204 is 3.4% of average load 0.327723 LDB: TIME 84389.6 LOAD: AVG 0.327723 MAX 0.352567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84389.6 LOAD: AVG 0.327723 MAX 0.352567 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84389.6 LOAD: AVG 0.327723 MAX 0.345092 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84389.6 LDB: =============== DONE WITH MIGRATION ================ 84389.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47788500 274.456 -158.442 -301.072 -158.442 -23.2881 -192.953 -301.072 -192.953 242.806 GPRESSURE: 47788500 272.396 -138.182 -257.096 -178.871 -19.8228 -79.1392 -205.064 -284.541 279.423 PRESSAVG: 47788500 19.0224 -28.1896 3.69596 -28.1896 43.3339 16.8552 3.69596 16.8552 -19.606 GPRESSAVG: 47788500 17.2177 -28.9188 4.36884 -27.8221 45.3461 16.9881 6.01964 16.8113 -19.4552 TIMING: 47788500 CPU: 84390.5, 0.00925304/step Wall: 84390.5, 0.00925305/step, 5.6842 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47788500 1870.6575 10401.9201 6924.9601 81.5657 -81368.6142 494.9614 0.0000 0.0000 24378.3690 -37216.1804 309.8035 -61594.5494 -37048.8214 309.3914 164.6580 177.3318 349638.7707 14.2501 14.3695 PRESSURE: 47789000 -96.6744 318.23 -64.9912 318.23 437.362 -100.089 -64.9912 -100.089 -132.797 GPRESSURE: 47789000 -128.827 443.731 -260.087 154.439 461.391 -0.212182 21.8 -252.154 -39.4989 PRESSAVG: 47789000 -8.96072 49.5189 12.6312 49.5189 43.0403 -13.273 12.6312 -13.273 -4.40072 GPRESSAVG: 47789000 -9.36422 50.4549 11.2167 47.5319 43.1483 -15.2058 13.3428 -12.2182 -2.05498 TIMING: 47789000 CPU: 84395.2, 0.00931456/step Wall: 84395.2, 0.00931456/step, 5.72069 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47789000 1958.4687 10335.3878 6828.1804 97.2254 -81584.7931 759.7121 0.0000 0.0000 24542.9074 -37062.9113 311.8945 -61605.8187 -36884.1698 309.7787 69.2970 97.6885 350524.9824 9.8930 10.5764 PRESSURE: 47789500 -282.465 73.9807 51.72 73.9807 32.6149 77.7323 51.72 77.7323 -21.24 GPRESSURE: 47789500 -213.566 175.114 1.80921 24.8071 -61.8663 84.1489 -156.322 -22.8121 -26.3142 PRESSAVG: 47789500 39.1607 7.87681 11.3106 7.87681 -59.9833 -93.9822 11.3106 -93.9822 -9.5147 GPRESSAVG: 47789500 38.9956 8.49646 11.1941 9.23519 -60.2683 -91.5662 11.1597 -97.6161 -9.69855 TIMING: 47789500 CPU: 84399.8, 0.00926654/step Wall: 84399.8, 0.00926654/step, 5.68992 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47789500 1933.0309 10445.3138 6900.3086 95.5904 -81383.6456 651.0780 0.0000 0.0000 24348.3716 -37009.9524 309.4223 -61358.3239 -36837.6633 310.5319 -90.3632 -100.5822 351872.2586 -10.1124 -10.3238 LDB: ============= START OF LOAD BALANCING ============== 84404.1 LDB: ============== END OF LOAD BALANCING =============== 84404.1 LDB: =============== DONE WITH MIGRATION ================ 84404.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84404.5 LDB: Largest compute 3083 load 0.047315 is 14.4% of average load 0.328306 LDB: Average compute 0.011187 is 3.4% of average load 0.328306 LDB: TIME 84404.5 LOAD: AVG 0.328306 MAX 0.366611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84404.5 LOAD: AVG 0.328306 MAX 0.366611 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84404.5 LOAD: AVG 0.328306 MAX 0.346064 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84404.5 LDB: =============== DONE WITH MIGRATION ================ 84404.5 Info: useSync: 1 useProxySync: 0 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 686.608 102.491 -388.869 102.491 362.655 85.1924 -388.869 85.1924 417.68 GPRESSURE: 47790000 595.87 13.5076 -260.755 308.383 478.141 15.7047 -277.66 51.3707 425.901 PRESSAVG: 47790000 87.3215 20.1035 46.4284 20.1035 -32.5071 -27.384 46.4284 -27.384 1.78086 GPRESSAVG: 47790000 85.0042 20.986 47.691 20.7818 -31.2535 -27.2504 45.3842 -26.8742 3.48016 TIMING: 47790000 CPU: 84404.5, 0.00948265/step Wall: 84404.5, 0.00948265/step, 5.82129 hours remaining, 3932.718750 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: 47790000 1882.6426 10344.7262 6815.7741 90.0135 -81639.1285 1075.2026 0.0000 0.0000 24418.8355 -37011.9340 310.3177 -61430.7695 -36829.2696 309.5433 488.9810 499.9708 351002.0294 18.8651 19.0770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47790000 PRESSURE: 47790500 -304.187 129.903 97.6287 129.903 -271.225 44.5484 97.6287 44.5484 117.762 GPRESSURE: 47790500 -442.126 35.1825 190.134 47.9702 -59.0573 107.761 350.488 89.939 72.6254 PRESSAVG: 47790500 71.8493 39.9317 111.515 39.9317 -68.912 -51.119 111.515 -51.119 7.4306 GPRESSAVG: 47790500 70.7537 37.8989 111.216 39.9801 -68.0283 -51.6437 110.77 -49.8244 6.38588 TIMING: 47790500 CPU: 84409.2, 0.00924114/step Wall: 84409.2, 0.00924114/step, 5.67175 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47790500 1914.5888 10524.8331 6874.2292 80.5094 -81273.1991 528.1667 0.0000 0.0000 24666.7327 -36684.1392 313.4680 -61350.8718 -36505.9768 311.2870 -152.5501 -142.8525 351583.2939 3.4560 3.0371 PRESSURE: 47791000 -307.68 -65.0117 268.574 -65.0117 4.58385 165.189 268.574 165.189 309.536 GPRESSURE: 47791000 -150.216 -162.76 224.594 -176.805 -30.9713 159.868 54.646 199.857 268.96 PRESSAVG: 47791000 6.81867 31.0897 73.0367 31.0897 -29.6167 -29.0175 73.0367 -29.0175 3.1339 GPRESSAVG: 47791000 8.35774 31.0516 73.4084 30.8388 -31.1217 -26.6402 71.1257 -30.1486 3.66719 TIMING: 47791000 CPU: 84413.8, 0.00927147/step Wall: 84413.8, 0.00927147/step, 5.68907 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47791000 1888.8527 10414.9711 6884.1622 94.3137 -81180.5556 652.4326 0.0000 0.0000 24549.0036 -36696.8198 311.9719 -61245.8234 -36509.1093 312.1082 2.1468 29.2576 351428.2199 -6.5547 -6.3656 LDB: ============= START OF LOAD BALANCING ============== 84419 LDB: ============== END OF LOAD BALANCING =============== 84419 LDB: =============== DONE WITH MIGRATION ================ 84419 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84419.4 LDB: Largest compute 3083 load 0.046870 is 14.2% of average load 0.329745 LDB: Average compute 0.011246 is 3.4% of average load 0.329745 LDB: TIME 84419.4 LOAD: AVG 0.329745 MAX 0.353244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84419.4 LOAD: AVG 0.329745 MAX 0.353244 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84419.4 LOAD: AVG 0.329745 MAX 0.34758 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84419.4 LDB: =============== DONE WITH MIGRATION ================ 84419.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47791500 180.884 -12.0543 -186.591 -12.0543 -101.673 19.9137 -186.591 19.9137 180.829 GPRESSURE: 47791500 347.989 68.9277 -178.53 67.8599 -93.7947 167.487 -233.62 61.9695 68.2365 PRESSAVG: 47791500 15.6966 20.5001 -5.67448 20.5001 -31.2598 -58.1883 -5.67448 -58.1883 -3.45385 GPRESSAVG: 47791500 15.9918 20.183 -6.85842 23.1167 -29.3676 -60.0045 -6.87012 -59.2151 -5.14072 TIMING: 47791500 CPU: 84418.4, 0.00926108/step Wall: 84418.4, 0.00926108/step, 5.68142 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47791500 1907.0936 10453.3531 6901.4018 88.6541 -81463.9888 463.8105 0.0000 0.0000 24448.4657 -37201.2100 310.6943 -61649.6757 -37021.8982 311.0240 86.6802 107.4769 350199.7028 -6.3390 -6.1722 PRESSURE: 47792000 595.612 -164.056 169.228 -164.056 27.2971 -123.403 169.228 -123.403 -69.7541 GPRESSURE: 47792000 390.685 -255.359 145.011 -175.863 139.732 -18.7207 315.052 94.5626 47.8025 PRESSAVG: 47792000 100.656 66.1107 44.7633 66.1107 -29.4372 -21.7422 44.7633 -21.7422 9.24533 GPRESSAVG: 47792000 100.806 65.1665 44.8329 64.7955 -29.6072 -23.2429 45.8019 -20.0595 8.26109 TIMING: 47792000 CPU: 84423, 0.00919789/step Wall: 84423, 0.00919789/step, 5.64137 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47792000 1893.5030 10291.2972 6858.3474 102.5666 -81810.6015 774.6007 0.0000 0.0000 24402.4033 -37487.8833 310.1089 -61890.2866 -37310.1361 308.9314 184.3850 192.7398 349464.7204 26.8215 26.4867 PRESSURE: 47792500 -279.829 -195.874 84.5586 -195.874 -215.053 110.358 84.5586 110.358 198.496 GPRESSURE: 47792500 -237.614 -235.772 48.0013 -311.274 -73.625 139.234 98.3018 -68.2123 138.593 PRESSAVG: 47792500 30.0492 33.7389 40.415 33.7389 -96.8973 0.568224 40.415 0.568224 -4.38792 GPRESSAVG: 47792500 30.8958 32.9088 39.7473 35.1889 -96.4401 -1.32981 41.1165 0.995112 -6.16144 TIMING: 47792500 CPU: 84427.7, 0.00925665/step Wall: 84427.7, 0.00925665/step, 5.67612 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47792500 1915.7043 10370.3933 6889.3805 86.6680 -81677.4585 758.0818 0.0000 0.0000 24470.7363 -37186.4943 310.9773 -61657.2306 -37009.1337 308.9570 -98.7952 -57.5489 351509.0016 -23.7453 -23.9019 LDB: ============= START OF LOAD BALANCING ============== 84433.8 LDB: ============== END OF LOAD BALANCING =============== 84433.8 LDB: =============== DONE WITH MIGRATION ================ 84433.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84434.2 LDB: Largest compute 454 load 0.046219 is 14.2% of average load 0.326138 LDB: Average compute 0.011137 is 3.4% of average load 0.326138 LDB: TIME 84434.2 LOAD: AVG 0.326138 MAX 0.346339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84434.2 LOAD: AVG 0.326138 MAX 0.346339 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84434.2 LOAD: AVG 0.326138 MAX 0.343826 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84434.2 LDB: =============== DONE WITH MIGRATION ================ 84434.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47793000 -58.4356 -61.3642 -289.605 -61.3642 490.391 -16.2332 -289.605 -16.2332 -92.8915 GPRESSURE: 47793000 -117.046 -238.733 -419.537 218.717 600.448 -21.2313 -145.989 -96.827 -78.9174 PRESSAVG: 47793000 -70.2541 16.9557 39.6249 16.9557 54.6045 0.796763 39.6249 0.796763 -22.5123 GPRESSAVG: 47793000 -68.2244 17.2405 37.7452 17.6045 53.9228 2.00566 38.3189 -1.02396 -22.3766 TIMING: 47793000 CPU: 84432.3, 0.00922857/step Wall: 84432.3, 0.00922857/step, 5.65763 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47793000 1884.8986 10435.3015 6877.7528 81.9643 -81397.2089 711.0722 0.0000 0.0000 24400.1025 -37006.1170 310.0797 -61406.2195 -36827.5608 309.7014 113.0214 134.8283 352699.2392 -12.7206 -12.2260 PRESSURE: 47793500 116.948 29.9131 40.6773 29.9131 -458.495 64.9608 40.6773 64.9608 234.175 GPRESSURE: 47793500 86.3358 100.802 123.28 38.875 -386.487 -46.1591 -25.0329 -102.111 121.84 PRESSAVG: 47793500 22.6875 -10.7117 7.98205 -10.7117 27.5898 -18.0638 7.98205 -18.0638 -9.8519 GPRESSAVG: 47793500 23.8215 -10.4515 9.14279 -12.8133 25.7306 -19.8568 8.31978 -17.432 -11.304 TIMING: 47793500 CPU: 84436.9, 0.00922237/step Wall: 84436.9, 0.00922237/step, 5.65254 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47793500 1884.0350 10480.9064 6878.3859 104.9753 -81265.0095 619.9980 0.0000 0.0000 24402.7165 -36893.9924 310.1129 -61296.7089 -36713.4363 310.0323 -35.7905 -59.4370 352133.6954 13.4751 12.7494 PRESSURE: 47794000 -264.055 -406.149 -177.053 -406.149 -477.606 -127.965 -177.053 -127.965 199.068 GPRESSURE: 47794000 -122.604 -499.548 -250.999 -190.167 -474.315 -258.348 -202.805 -168.511 135.857 PRESSAVG: 47794000 -38.9021 24.174 4.94687 24.174 16.8313 13.4964 4.94687 13.4964 9.83389 GPRESSAVG: 47794000 -41.2413 25.7549 4.45581 25.1374 15.5167 14.7443 5.78543 10.7502 11.8836 TIMING: 47794000 CPU: 84441.5, 0.0091909/step Wall: 84441.5, 0.0091909/step, 5.63198 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47794000 1955.2848 10470.9721 6933.6709 86.1363 -81440.1262 507.2022 0.0000 0.0000 24243.3713 -37243.4886 308.0879 -61486.8599 -37064.2330 310.2008 -180.8641 -153.6871 351785.7230 -4.0790 -4.6137 PRESSURE: 47794500 -77.7677 -89.1247 -102.302 -89.1247 246.234 432.638 -102.302 432.638 -369.779 GPRESSURE: 47794500 37.6873 -102.899 -150.807 -119.785 241.57 296.904 -202.909 509.636 -454.229 PRESSAVG: 47794500 -43.0483 -1.9207 -32.0925 -1.9207 31.7877 -16.6582 -32.0925 -16.6582 -28.5522 GPRESSAVG: 47794500 -41.7411 -1.79076 -30.553 -4.58231 31.0367 -19.2312 -34.7805 -16.3755 -28.1379 TIMING: 47794500 CPU: 84446.1, 0.0091958/step Wall: 84446.1, 0.0091958/step, 5.6337 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47794500 1938.8422 10415.8591 6952.8088 102.3198 -81627.3154 785.5570 0.0000 0.0000 24454.4928 -36977.4357 310.7709 -61431.9285 -36796.1516 309.9215 -67.1040 -58.3239 350366.5280 -13.2710 -12.9474 LDB: ============= START OF LOAD BALANCING ============== 84448.5 LDB: ============== END OF LOAD BALANCING =============== 84448.5 LDB: =============== DONE WITH MIGRATION ================ 84448.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84448.9 LDB: Largest compute 3084 load 0.044073 is 13.4% of average load 0.328470 LDB: Average compute 0.011238 is 3.4% of average load 0.328470 LDB: TIME 84448.9 LOAD: AVG 0.32847 MAX 0.351849 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84448.9 LOAD: AVG 0.32847 MAX 0.351849 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84448.9 LOAD: AVG 0.32847 MAX 0.345364 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84448.9 LDB: =============== DONE WITH MIGRATION ================ 84448.9 Info: useSync: 1 useProxySync: 0 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 -283.834 302.512 56.9434 302.512 40.4838 -121.995 56.9434 -121.995 -279.005 GPRESSURE: 47795000 -285.072 115.246 3.32231 255.441 253.197 -163.727 102.008 -319.228 -428.312 PRESSAVG: 47795000 1.4536 36.5317 13.9123 36.5317 -68.3112 17.7739 13.9123 17.7739 22.2285 GPRESSAVG: 47795000 2.21488 37.3356 14.6093 35.2057 -68.8089 19.4738 12.7149 16.7417 22.9117 TIMING: 47795000 CPU: 84450.7, 0.00927452/step Wall: 84450.7, 0.00927452/step, 5.68064 hours remaining, 3932.718750 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: 47795000 1906.3219 10433.1178 6876.3409 87.6656 -81871.2778 1011.7682 0.0000 0.0000 24398.9744 -37157.0890 310.0653 -61556.0635 -36980.8910 309.3431 -174.1186 -153.3954 350928.8027 -14.8764 -14.5608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47795000 PRESSURE: 47795500 128.042 50.1913 -159.161 50.1913 12.6653 441.718 -159.161 441.718 252.489 GPRESSURE: 47795500 223.167 -254.735 -111.258 74.0444 -92.1153 530.85 -45.8538 539.606 246.421 PRESSAVG: 47795500 -3.35519 -12.1233 82.9385 -12.1233 25.3493 -35.161 82.9385 -35.161 -5.85476 GPRESSAVG: 47795500 -4.99976 -12.4596 82.4752 -10.2186 26.4763 -36.3145 82.3118 -33.4196 -5.03663 TIMING: 47795500 CPU: 84455.3, 0.00923838/step Wall: 84455.3, 0.00923839/step, 5.65723 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47795500 1897.7257 10391.7035 6923.9887 95.1593 -81501.5904 672.3509 0.0000 0.0000 24493.2904 -37027.3719 311.2639 -61520.6623 -36841.2393 309.8408 131.0654 125.8242 350658.9969 5.3798 5.4800 PRESSURE: 47796000 387.524 -161.665 -16.7428 -161.665 136.82 -185.711 -16.7428 -185.711 -110.468 GPRESSURE: 47796000 405.87 -296.037 38.5271 -312.281 150.218 -283.042 18.877 -118.873 -97.943 PRESSAVG: 47796000 -4.78386 -7.65999 68.2133 -7.65999 -10.1411 0.362781 68.2133 0.362781 -17.0622 GPRESSAVG: 47796000 -3.69591 -7.05413 68.4412 -7.72523 -13.331 0.886107 69.0425 0.538911 -17.1557 TIMING: 47796000 CPU: 84459.9, 0.00922596/step Wall: 84459.9, 0.00922596/step, 5.64834 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47796000 1919.4381 10365.0985 6854.6626 89.7872 -81582.8896 937.4917 0.0000 0.0000 24406.3757 -37010.0359 310.1594 -61416.4115 -36830.5006 309.5471 137.9589 152.7151 351188.0712 -10.6624 -11.3942 LDB: ============= START OF LOAD BALANCING ============== 84463.3 LDB: ============== END OF LOAD BALANCING =============== 84463.3 LDB: =============== DONE WITH MIGRATION ================ 84463.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84463.7 LDB: Largest compute 3084 load 0.047263 is 14.4% of average load 0.328570 LDB: Average compute 0.011209 is 3.4% of average load 0.328570 LDB: TIME 84463.7 LOAD: AVG 0.32857 MAX 0.352145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84463.7 LOAD: AVG 0.32857 MAX 0.352145 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84463.7 LOAD: AVG 0.32857 MAX 0.34622 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84463.7 LDB: =============== DONE WITH MIGRATION ================ 84463.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47796500 -910.048 69.7627 45.3734 69.7627 -437.091 254.037 45.3734 254.037 -133.797 GPRESSURE: 47796500 -835.552 78.9944 73.0828 -6.50268 -408.82 163.823 -69.893 180.318 -103.248 PRESSAVG: 47796500 -14.1705 50.7425 -9.10388 50.7425 35.884 -26.4197 -9.10388 -26.4197 -14.8513 GPRESSAVG: 47796500 -15.3295 54.1618 -8.32896 49.2525 37.8273 -26.2217 -8.37813 -28.7088 -15.4909 TIMING: 47796500 CPU: 84464.6, 0.00924407/step Wall: 84464.6, 0.00924407/step, 5.65814 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47796500 1912.8588 10414.7167 6885.7381 97.6878 -81384.0505 452.3453 0.0000 0.0000 24540.3402 -37080.3637 311.8618 -61620.7039 -36899.9921 309.8108 -493.6452 -449.2066 351051.7144 2.2874 2.3356 PRESSURE: 47797000 456.053 2.16911 96.7026 2.16911 100.591 236.08 96.7026 236.08 20.5264 GPRESSURE: 47797000 535.231 47.2664 67.7472 -125.637 -16.3805 74.4315 295.381 198.697 130.336 PRESSAVG: 47797000 -27.9682 -7.43493 2.36962 -7.43493 47.4344 27.6732 2.36962 27.6732 27.2729 GPRESSAVG: 47797000 -29.231 -7.33696 2.32501 -6.67117 47.26 27.9433 4.60672 26.247 25.8925 TIMING: 47797000 CPU: 84469.2, 0.00924465/step Wall: 84469.2, 0.00924465/step, 5.65721 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47797000 1902.6373 10479.5116 6904.8185 88.9661 -81746.4338 968.8632 0.0000 0.0000 24298.0023 -37103.6348 308.7822 -61401.6371 -36934.7264 309.9265 192.3901 216.3955 350207.5388 15.5797 14.6405 PRESSURE: 47797500 -230.101 -240.694 29.1227 -240.694 -292.993 -201.111 29.1227 -201.111 -179.982 GPRESSURE: 47797500 -237.515 -254.912 -11.4494 -110.842 -277.759 -135.627 209.994 -207.925 -147.793 PRESSAVG: 47797500 30.3413 -30.5689 7.35287 -30.5689 7.83751 26.5745 7.35287 26.5745 8.00773 GPRESSAVG: 47797500 29.2998 -31.8196 9.18063 -29.0632 6.42317 26.8602 6.56182 27.4525 7.06325 TIMING: 47797500 CPU: 84473.8, 0.00920785/step Wall: 84473.8, 0.00920785/step, 5.63341 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47797500 1890.0530 10521.8499 6966.9832 94.2509 -81135.0671 450.8667 0.0000 0.0000 24295.1056 -36915.9577 308.7454 -61211.0634 -36742.7650 309.3289 -234.3587 -221.0224 351303.3083 15.3955 14.2621 LDB: ============= START OF LOAD BALANCING ============== 84478.1 LDB: ============== END OF LOAD BALANCING =============== 84478.1 LDB: =============== DONE WITH MIGRATION ================ 84478.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84478.5 LDB: Largest compute 454 load 0.045996 is 14.0% of average load 0.328350 LDB: Average compute 0.011239 is 3.4% of average load 0.328350 LDB: TIME 84478.5 LOAD: AVG 0.32835 MAX 0.354266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84478.5 LOAD: AVG 0.32835 MAX 0.354266 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84478.5 LOAD: AVG 0.32835 MAX 0.345687 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84478.5 LDB: =============== DONE WITH MIGRATION ================ 84478.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47798000 -88.6741 -168.754 -198.507 -168.754 -97.525 -259.54 -198.507 -259.54 173.223 GPRESSURE: 47798000 35.685 -152.622 -231.673 -246.897 -95.9081 -195.003 -466.523 -328.297 126.523 PRESSAVG: 47798000 -2.17525 -46.1097 -41.3657 -46.1097 46.5876 12.9854 -41.3657 12.9854 -2.04817 GPRESSAVG: 47798000 -1.36183 -46.6268 -43.0462 -46.8901 45.8143 13.4428 -43.4726 16.0435 -1.92505 TIMING: 47798000 CPU: 84478.4, 0.00926061/step Wall: 84478.4, 0.00926061/step, 5.66441 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47798000 1881.5519 10509.7725 6915.5891 96.6234 -81489.7960 588.2396 0.0000 0.0000 24455.3477 -37042.6719 310.7817 -61498.0196 -36865.5510 310.3302 -4.3254 22.1000 350436.0570 14.1214 14.1758 PRESSURE: 47798500 -139.612 -61.1596 -311.67 -61.1596 20.2489 355.318 -311.67 355.318 -222.975 GPRESSURE: 47798500 -34.49 -277.863 -286.18 -96.9036 88.5325 259.688 -304.966 382.818 -325.727 PRESSAVG: 47798500 29.9808 -31.8694 -43.5153 -31.8694 16.1818 35.19 -43.5153 35.19 18.4112 GPRESSAVG: 47798500 28.9081 -32.1706 -42.3556 -32.0538 15.6834 34.2915 -42.1366 34.4527 19.6535 TIMING: 47798500 CPU: 84483, 0.0092255/step Wall: 84483, 0.0092255/step, 5.64165 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47798500 1932.7597 10421.2548 6904.7091 96.3356 -81586.7272 644.3064 0.0000 0.0000 24384.8879 -37202.4737 309.8863 -61587.3616 -37012.3450 310.5289 -114.1127 -90.5616 350055.0103 21.5246 21.4150 PRESSURE: 47799000 -18.6584 206.06 -38.6336 206.06 132.454 254.285 -38.6336 254.285 195.223 GPRESSURE: 47799000 64.6158 204.927 7.00273 206.855 29.7205 260.231 -181.921 126.345 233.696 PRESSAVG: 47799000 -34.0973 -3.97994 -22.5686 -3.97994 62.7207 8.55793 -22.5686 8.55793 4.65057 GPRESSAVG: 47799000 -35.657 -2.8895 -23.8003 -6.77284 63.7853 8.58553 -21.7866 6.74783 4.35869 TIMING: 47799000 CPU: 84487.6, 0.00922201/step Wall: 84487.6, 0.009222/step, 5.63823 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47799000 1854.6816 10429.9736 6927.0678 96.3338 -81488.5222 591.9884 0.0000 0.0000 24578.8057 -37009.6712 312.3507 -61588.4769 -36834.8184 309.8962 103.0062 109.3442 349901.9742 11.0914 10.8290 LDB: ============= START OF LOAD BALANCING ============== 84492.9 LDB: ============== END OF LOAD BALANCING =============== 84492.9 LDB: =============== DONE WITH MIGRATION ================ 84492.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84493.2 LDB: Largest compute 3084 load 0.047096 is 14.4% of average load 0.328139 LDB: Average compute 0.011205 is 3.4% of average load 0.328139 LDB: TIME 84493.2 LOAD: AVG 0.328139 MAX 0.357931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84493.2 LOAD: AVG 0.328139 MAX 0.357931 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84493.2 LOAD: AVG 0.328139 MAX 0.345821 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84493.2 LDB: =============== DONE WITH MIGRATION ================ 84493.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47799500 251.086 -52.1948 3.94383 -52.1948 -664.108 185.523 3.94383 185.523 117.46 GPRESSURE: 47799500 165.97 -28.4851 -106.083 5.89465 -636.95 253.691 25.295 57.4346 216.427 PRESSAVG: 47799500 83.5264 40.874 17.2302 40.874 -67.3658 -10.2108 17.2302 -10.2108 -10.4066 GPRESSAVG: 47799500 84.0864 38.7394 17.8895 40.6108 -68.0142 -9.68838 17.9481 -10.0702 -12.0985 TIMING: 47799500 CPU: 84492.2, 0.00921489/step Wall: 84492.2, 0.00921489/step, 5.6326 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47799500 1890.0607 10360.6974 6944.7966 88.3630 -81572.5435 568.4489 0.0000 0.0000 24475.3912 -37244.7857 311.0365 -61720.1769 -37046.4886 311.2480 -98.5204 -84.8510 349776.0067 1.9180 1.3245 WRITING COORDINATES TO DCD FILE AT STEP 47800000 WRITING COORDINATES TO RESTART FILE AT STEP 47800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47800000 397.123 183.024 -30.5414 183.024 329.439 55.4287 -30.5414 55.4287 215.212 GPRESSURE: 47800000 454.349 42.6216 123.133 4.95427 286.219 107.397 -61.345 27.7299 277.802 PRESSAVG: 47800000 28.1535 -9.68443 42.5386 -9.68443 -1.35852 40.3885 42.5386 40.3885 -4.23228 GPRESSAVG: 47800000 28.3728 -6.63669 44.1122 -9.30307 -2.16094 42.5351 42.9771 40.5177 -5.03087 TIMING: 47800000 CPU: 84496.9, 0.00921493/step Wall: 84496.9, 0.00921493/step, 5.63134 hours remaining, 3932.718750 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: 47800000 1905.2619 10399.5375 6874.2974 90.4038 -81190.5096 558.3592 0.0000 0.0000 24250.7243 -37111.9255 308.1814 -61362.6498 -36922.7888 309.4838 313.9246 339.4564 349494.5064 7.5209 7.0603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47800000 PRESSURE: 47800500 141.84 -127.95 -152.165 -127.95 -546.139 -1.87418 -152.165 -1.87418 126.382 GPRESSURE: 47800500 155.753 48.5918 -81.8338 -102.804 -491.858 49.4366 -287.747 -46.1154 123.618 PRESSAVG: 47800500 22.4825 -42.6062 29.9464 -42.6062 17.6376 24.522 29.9464 24.522 -0.967984 GPRESSAVG: 47800500 22.1145 -41.9344 29.544 -41.4093 17.4297 23.5706 29.6146 25.1374 -0.770449 TIMING: 47800500 CPU: 84501.4, 0.00918261/step Wall: 84501.4, 0.00918261/step, 5.61032 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47800500 1861.2019 10470.6709 6958.4308 89.5216 -81678.0818 672.0655 0.0000 0.0000 24260.1012 -37366.0900 308.3005 -61626.1911 -37193.5904 309.0128 -92.6389 -70.8288 350529.3486 13.0507 12.9246 LDB: ============= START OF LOAD BALANCING ============== 84507.6 LDB: ============== END OF LOAD BALANCING =============== 84507.6 LDB: =============== DONE WITH MIGRATION ================ 84507.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84508 LDB: Largest compute 238 load 0.043552 is 13.3% of average load 0.328687 LDB: Average compute 0.011223 is 3.4% of average load 0.328687 LDB: TIME 84508 LOAD: AVG 0.328687 MAX 0.358394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84508 LOAD: AVG 0.328687 MAX 0.358394 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84508 LOAD: AVG 0.328687 MAX 0.345781 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84508 LDB: =============== DONE WITH MIGRATION ================ 84508 Info: useSync: 1 useProxySync: 0 PRESSURE: 47801000 -243.615 71.5945 622.862 71.5945 -58.714 -174.329 622.862 -174.329 -182.711 GPRESSURE: 47801000 -395.32 104.365 444.821 95.6977 21.16 -188.639 607.601 -278.809 -41.9692 PRESSAVG: 47801000 21.2263 -47.0052 -18.861 -47.0052 -21.3236 73.8514 -18.861 73.8514 1.01168 GPRESSAVG: 47801000 21.6526 -47.3497 -18.0149 -47.7586 -20.4735 75.87 -15.3428 72.1775 -1.15165 TIMING: 47801000 CPU: 84506.1, 0.00926506/step Wall: 84506.1, 0.00926506/step, 5.65941 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47801000 1838.9350 10474.4991 6823.4799 87.6692 -81490.6621 656.2123 0.0000 0.0000 24386.0376 -37223.8290 309.9009 -61609.8666 -37041.4384 310.0090 -161.6802 -138.7096 351469.8559 0.3048 0.0092 PRESSURE: 47801500 334.09 -142.16 250.581 -142.16 310.103 228.048 250.581 228.048 210.044 GPRESSURE: 47801500 316.432 -129.53 253.942 85.8503 429.125 261.803 237.671 218.333 130.956 PRESSAVG: 47801500 -17.9283 -0.880505 37.8386 -0.880505 10.5329 17.7541 37.8386 17.7541 -26.5844 GPRESSAVG: 47801500 -15.9504 -1.83147 36.975 -0.729529 10.7392 17.72 36.7004 18.6992 -26.8453 TIMING: 47801500 CPU: 84510.7, 0.00918116/step Wall: 84510.7, 0.00918116/step, 5.60689 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47801500 1872.9155 10444.0429 6857.8435 89.6273 -81311.4572 712.5132 0.0000 0.0000 24357.7593 -36976.7556 309.5416 -61334.5149 -36796.0531 309.5134 284.7456 292.1707 351554.8360 -11.3266 -10.6855 PRESSURE: 47802000 510.247 120.422 254.106 120.422 862.975 155.087 254.106 155.087 704.55 GPRESSURE: 47802000 478.023 1.20466 284.87 89.4108 850.707 90.7167 250.393 171.925 778.054 PRESSAVG: 47802000 62.6849 86.3808 -23.3352 86.3808 -69.1714 43.3812 -23.3352 43.3812 -0.109608 GPRESSAVG: 47802000 62.8346 85.5248 -24.6465 86.1132 -69.1516 44.0433 -20.587 43.8478 0.775326 TIMING: 47802000 CPU: 84515.3, 0.009238/step Wall: 84515.3, 0.009238/step, 5.64031 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47802000 1914.4986 10442.2527 6870.4385 70.5674 -81545.6127 932.0186 0.0000 0.0000 24581.8921 -36733.9447 312.3899 -61315.8368 -36551.1189 312.0164 692.5906 702.2612 350778.6854 -2.1987 -1.8472 PRESSURE: 47802500 320.27 220.803 40.6644 220.803 232.653 166.791 40.6644 166.791 442.908 GPRESSURE: 47802500 324.286 244.627 -26.9 198.029 144.338 140.461 -6.28366 129.863 567.922 PRESSAVG: 47802500 63.545 32.7441 28.9367 32.7441 -38.0429 -16.5614 28.9367 -16.5614 1.41094 GPRESSAVG: 47802500 61.594 33.3781 29.282 32.4297 -38.4986 -14.6103 27.5346 -17.5018 0.913711 TIMING: 47802500 CPU: 84519.9, 0.00915412/step Wall: 84519.9, 0.00915412/step, 5.58783 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47802500 1869.3268 10518.3214 6901.3610 93.7173 -81641.3642 829.9606 0.0000 0.0000 24295.6188 -37133.0584 308.7519 -61428.6771 -36952.1253 310.6813 331.9438 345.5151 351213.2646 8.9710 8.0031 LDB: ============= START OF LOAD BALANCING ============== 84522.3 LDB: ============== END OF LOAD BALANCING =============== 84522.3 LDB: =============== DONE WITH MIGRATION ================ 84522.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84522.7 LDB: Largest compute 238 load 0.043759 is 13.3% of average load 0.328277 LDB: Average compute 0.011219 is 3.4% of average load 0.328277 LDB: TIME 84522.7 LOAD: AVG 0.328277 MAX 0.359384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84522.7 LOAD: AVG 0.328277 MAX 0.359384 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84522.7 LOAD: AVG 0.328277 MAX 0.346038 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84522.7 LDB: =============== DONE WITH MIGRATION ================ 84522.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47803000 529.416 -251.286 -38.8347 -251.286 24.8673 -158.835 -38.8347 -158.835 97.1779 GPRESSURE: 47803000 502.084 -204.098 20.0382 -219.665 56.389 -270.52 -194.93 -160.959 150.845 PRESSAVG: 47803000 67.0009 65.9926 28.8181 65.9926 -77.8058 67.2091 28.8181 67.2091 5.67065 GPRESSAVG: 47803000 65.0625 65.9414 28.1482 65.1985 -78.6798 65.6158 28.6512 67.2686 5.20707 TIMING: 47803000 CPU: 84524.5, 0.00927567/step Wall: 84524.5, 0.00927567/step, 5.66073 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47803000 1854.6763 10361.0306 6857.4103 102.9688 -81578.2776 792.1338 0.0000 0.0000 24406.6413 -37203.4166 310.1628 -61610.0579 -37028.9153 309.8845 217.1537 236.4392 349087.2135 -1.7114 -2.8034 PRESSURE: 47803500 151.124 -77.1973 273.776 -77.1973 -368.062 -218.545 273.776 -218.545 -149.386 GPRESSURE: 47803500 206.156 70.5181 262.087 -117.274 -398.19 -202.062 235.466 -117.063 -117.054 PRESSAVG: 47803500 60.5795 -18.8165 3.48929 -18.8165 -33.0309 -48.3089 3.48929 -48.3089 -13.6394 GPRESSAVG: 47803500 60.7528 -18.5913 1.24342 -17.9756 -32.9409 -47.4167 5.79681 -47.6727 -14.4568 TIMING: 47803500 CPU: 84529.1, 0.00925177/step Wall: 84529.1, 0.00925177/step, 5.64487 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47803500 1878.1060 10492.1097 6900.7036 83.1553 -81387.5872 591.1037 0.0000 0.0000 24363.1505 -37079.2584 309.6101 -61442.4089 -36901.8754 310.0037 -122.1079 -103.0294 349293.1438 4.6364 4.4517 PRESSURE: 47804000 -106.862 -150.773 71.6114 -150.773 627.668 -15.121 71.6114 -15.121 -312.394 GPRESSURE: 47804000 137.333 -235.044 -15.0993 -188.362 513.091 17.4191 -27.2861 -243.116 -432.554 PRESSAVG: 47804000 33.2425 7.22064 -39.0552 7.22064 -9.49957 -2.966 -39.0552 -2.966 -13.7901 GPRESSAVG: 47804000 31.4871 7.88698 -37.8774 8.07312 -9.03712 -2.70247 -39.6277 -0.303846 -13.4692 TIMING: 47804000 CPU: 84533.8, 0.00927911/step Wall: 84533.8, 0.00927911/step, 5.66026 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47804000 1936.5366 10564.0887 6946.2433 92.4002 -81570.3445 817.2175 0.0000 0.0000 24566.3631 -36647.4951 312.1925 -61213.8581 -36479.9735 311.6061 69.4709 72.6235 350630.9626 3.3176 2.9936 LDB: ============= START OF LOAD BALANCING ============== 84537.2 LDB: ============== END OF LOAD BALANCING =============== 84537.2 LDB: =============== DONE WITH MIGRATION ================ 84537.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84537.5 LDB: Largest compute 454 load 0.045130 is 13.7% of average load 0.328550 LDB: Average compute 0.011224 is 3.4% of average load 0.328550 LDB: TIME 84537.5 LOAD: AVG 0.32855 MAX 0.353432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84537.5 LOAD: AVG 0.32855 MAX 0.353432 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84537.5 LOAD: AVG 0.32855 MAX 0.345541 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84537.5 LDB: =============== DONE WITH MIGRATION ================ 84537.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47804500 706.954 203.498 -7.61027 203.498 503.976 -76.703 -7.61027 -76.703 160.33 GPRESSURE: 47804500 694.486 128.155 -79.1021 -1.19117 532.532 -92.2584 -81.6483 -178.662 243.082 PRESSAVG: 47804500 -4.66664 18.832 -11.1913 18.832 -26.7233 14.387 -11.1913 14.387 -0.421165 GPRESSAVG: 47804500 -3.72326 17.519 -11.2358 19.3566 -27.06 14.5955 -11.7318 15.4373 -1.16425 TIMING: 47804500 CPU: 84538.4, 0.00930098/step Wall: 84538.4, 0.00930098/step, 5.67231 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47804500 1859.2943 10510.0630 6951.0834 80.6199 -81914.0403 880.1866 0.0000 0.0000 24509.9778 -37122.8154 311.4760 -61632.7931 -36946.3937 310.4740 457.0866 490.0333 349536.5623 -10.6037 -10.6492 PRESSURE: 47805000 -154.979 -35.1795 -182.325 -35.1795 -174.196 -118.603 -182.325 -118.603 363.791 GPRESSURE: 47805000 -208.237 -6.43001 -226.572 -59.9942 -152.612 -126.995 29.0623 -123.818 498.472 PRESSAVG: 47805000 18.1315 2.14703 -8.18025 2.14703 -26.1177 29.1488 -8.18025 29.1488 -5.52886 GPRESSAVG: 47805000 19.1517 1.82511 -6.24897 1.43707 -26.6833 29.4797 -7.86157 29.1518 -5.32746 TIMING: 47805000 CPU: 84543.1, 0.00933401/step Wall: 84543.1, 0.00933401/step, 5.69116 hours remaining, 3932.718750 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: 47805000 1924.4825 10405.6171 6852.0378 91.7324 -81127.8742 526.2072 0.0000 0.0000 24444.9894 -36882.8079 310.6501 -61327.7973 -36704.5056 310.8983 11.5386 45.8745 352124.4695 -4.5050 -4.2863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47805000 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: 47805500 145.544 186.796 20.556 186.796 -148.78 74.9036 20.556 74.9036 243.954 GPRESSURE: 47805500 22.2884 15.0214 -42.6872 292.464 -19.3754 119.351 98.8674 117.729 238.86 PRESSAVG: 47805500 -41.1973 9.0881 -81.1252 9.0881 -32.8598 40.4631 -81.1252 40.4631 29.0935 GPRESSAVG: 47805500 -41.6799 9.27675 -81.9538 13.2351 -32.8781 40.7479 -80.7791 39.4903 28.889 TIMING: 47805500 CPU: 84547.8, 0.00936027/step Wall: 84547.8, 0.00936027/step, 5.70586 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47805500 1900.7339 10542.2699 6898.4749 83.6720 -81263.0698 551.6035 0.0000 0.0000 24506.4184 -36779.8972 311.4308 -61286.3156 -36603.6141 310.7830 80.2392 80.5909 351769.4899 -14.9879 -15.2230 LDB: ============= START OF LOAD BALANCING ============== 84552.1 LDB: ============== END OF LOAD BALANCING =============== 84552.1 LDB: =============== DONE WITH MIGRATION ================ 84552.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84552.5 LDB: Largest compute 3084 load 0.046432 is 14.2% of average load 0.328112 LDB: Average compute 0.011219 is 3.4% of average load 0.328112 LDB: TIME 84552.5 LOAD: AVG 0.328112 MAX 0.359293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84552.5 LOAD: AVG 0.328112 MAX 0.359293 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84552.5 LOAD: AVG 0.328112 MAX 0.345706 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84552.5 LDB: =============== DONE WITH MIGRATION ================ 84552.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47806000 -175.969 -22.1882 -639.277 -22.1882 -32.6767 -150.897 -639.277 -150.897 15.3578 GPRESSURE: 47806000 -110.761 -27.6648 -495.67 23.6527 43.5753 -158.289 -645.026 -175.452 -79.2659 PRESSAVG: 47806000 32.2034 -29.6271 -17.3272 -29.6271 -9.66936 -4.6792 -17.3272 -4.6792 6.60898 GPRESSAVG: 47806000 34.6538 -29.4001 -15.994 -30.3582 -9.435 -3.16638 -17.2998 -5.79288 6.99208 TIMING: 47806000 CPU: 84552.4, 0.00927415/step Wall: 84552.4, 0.00927415/step, 5.65208 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47806000 1870.6455 10403.5573 6907.5417 90.6195 -81559.2138 796.3759 0.0000 0.0000 24521.9937 -36968.4800 311.6287 -61490.4737 -36795.9354 311.8770 -64.4292 -48.8173 350561.0886 9.7143 10.7370 PRESSURE: 47806500 -101.907 -31.7829 -100.1 -31.7829 492.982 277.08 -100.1 277.08 -109.715 GPRESSURE: 47806500 -190.341 16.4071 -105.564 -96.8627 582.057 311.02 -40.0011 209.236 -43.2451 PRESSAVG: 47806500 69.0988 -13.9754 -45.6485 -13.9754 -67.5214 31.4197 -45.6485 31.4197 -19.0876 GPRESSAVG: 47806500 67.7838 -15.1547 -44.5924 -14.4257 -66.5671 29.5093 -45.4539 30.0865 -19.1282 TIMING: 47806500 CPU: 84557, 0.0092731/step Wall: 84557, 0.0092731/step, 5.65015 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47806500 1868.1594 10545.7338 6891.1057 85.1020 -81769.5103 692.4542 0.0000 0.0000 24391.1033 -37295.8518 309.9653 -61686.9552 -37119.8303 309.3873 93.7869 116.1568 349684.1451 -5.8367 -5.9705 PRESSURE: 47807000 -166.489 -10.0464 159.841 -10.0464 -421.897 -57.4038 159.841 -57.4038 -581.736 GPRESSURE: 47807000 -73.5946 -23.8153 104.886 4.2594 -381.694 -98.8318 -123.026 -161.384 -614.421 PRESSAVG: 47807000 48.2673 -42.9306 14.2391 -42.9306 -33.9982 4.91177 14.2391 4.91177 -4.30139 GPRESSAVG: 47807000 49.8189 -43.2714 15.3825 -42.1856 -35.9516 4.2127 13.1758 7.20034 -3.95291 TIMING: 47807000 CPU: 84561.7, 0.00927407/step Wall: 84561.7, 0.00927407/step, 5.64945 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47807000 1913.8265 10472.2682 6886.4760 95.5499 -81639.5859 695.2804 0.0000 0.0000 24364.0424 -37212.1424 309.6214 -61576.1849 -37037.4750 310.3326 -390.0409 -356.5700 349468.8501 3.3226 3.3048 LDB: ============= START OF LOAD BALANCING ============== 84566.9 LDB: ============== END OF LOAD BALANCING =============== 84566.9 LDB: =============== DONE WITH MIGRATION ================ 84566.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84567.3 LDB: Largest compute 454 load 0.045774 is 13.9% of average load 0.330129 LDB: Average compute 0.011278 is 3.4% of average load 0.330129 LDB: TIME 84567.3 LOAD: AVG 0.330129 MAX 0.357219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84567.3 LOAD: AVG 0.330129 MAX 0.357219 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84567.3 LOAD: AVG 0.330129 MAX 0.347894 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84567.3 LDB: =============== DONE WITH MIGRATION ================ 84567.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47807500 -642.721 -244.368 -156.174 -244.368 -461.451 -120.504 -156.174 -120.504 24.4151 GPRESSURE: 47807500 -500.613 -184.358 1.53998 -235.502 -571.316 -165.904 -232.817 -117.559 109.749 PRESSAVG: 47807500 84.6764 -18.2689 2.18405 -18.2689 -13.9811 12.7698 2.18405 12.7698 0.634297 GPRESSAVG: 47807500 85.0287 -19.8095 2.36876 -20.1501 -15.7882 12.0689 3.16823 11.9053 -0.0590843 TIMING: 47807500 CPU: 84566.3, 0.00926247/step Wall: 84566.3, 0.00926247/step, 5.6411 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47807500 1853.9452 10486.1871 6929.4638 91.0804 -81684.4394 701.7308 0.0000 0.0000 24326.7343 -37295.2978 309.1473 -61622.0321 -37124.5155 309.5910 -359.9190 -320.7269 350486.9915 23.7766 23.0605 PRESSURE: 47808000 -260.584 52.9853 75.2023 52.9853 102.859 -209.249 75.2023 -209.249 364.214 GPRESSURE: 47808000 -122.23 59.2931 206.52 140.265 -15.6385 -133.609 144.828 -226.956 368.158 PRESSAVG: 47808000 46.2207 -26.1073 6.8966 -26.1073 -80.2195 76.8501 6.8966 76.8501 28.064 GPRESSAVG: 47808000 44.2969 -27.261 6.98805 -24.8468 -78.3785 75.7201 4.95575 78.0861 28.3141 TIMING: 47808000 CPU: 84570.9, 0.00925079/step Wall: 84570.9, 0.00925079/step, 5.63271 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47808000 1907.4224 10485.4414 6884.4774 87.3359 -81688.6200 713.8805 0.0000 0.0000 24242.9453 -37367.1171 308.0825 -61610.0624 -37199.6200 308.6456 68.8298 76.7630 351060.0632 -1.9783 -1.9225 PRESSURE: 47808500 446.635 -45.3698 -401.349 -45.3698 383.74 -104.421 -401.349 -104.421 84.9726 GPRESSURE: 47808500 468.065 -82.6063 -270.969 32.3411 435.75 102.907 -416.03 -25.7929 96.2834 PRESSAVG: 47808500 34.2763 -2.56069 -90.202 -2.56069 -70.6194 -42.0571 -90.202 -42.0571 7.14267 GPRESSAVG: 47808500 35.0191 -0.39787 -89.1354 -0.991824 -69.7347 -42.291 -90.7868 -44.2563 5.6888 TIMING: 47808500 CPU: 84575.5, 0.00922124/step Wall: 84575.5, 0.00922124/step, 5.61343 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47808500 1882.9449 10331.3181 6950.6940 84.6916 -81672.4986 747.5329 0.0000 0.0000 24469.6467 -37205.6704 310.9635 -61675.3171 -37029.9268 309.1678 305.1160 333.3662 351341.4888 -9.7335 -9.6756 LDB: ============= START OF LOAD BALANCING ============== 84581.7 LDB: ============== END OF LOAD BALANCING =============== 84581.7 LDB: =============== DONE WITH MIGRATION ================ 84581.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84582.1 LDB: Largest compute 3083 load 0.045650 is 13.9% of average load 0.328325 LDB: Average compute 0.011193 is 3.4% of average load 0.328325 LDB: TIME 84582.1 LOAD: AVG 0.328325 MAX 0.356293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3932.72 MB LDB: TIME 84582.1 LOAD: AVG 0.328325 MAX 0.356293 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: TIME 84582.1 LOAD: AVG 0.328325 MAX 0.346151 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3932.72 MB LDB: ============== END OF LOAD BALANCING =============== 84582.1 LDB: =============== DONE WITH MIGRATION ================ 84582.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47809000 437.51 37.4564 -203.761 37.4564 93.9912 -6.33274 -203.761 -6.33274 49.9056 GPRESSURE: 47809000 568.742 35.8512 -302.263 -85.8291 94.1631 80.7093 33.465 -116.192 9.92804 PRESSAVG: 47809000 12.5694 -12.284 -39.8966 -12.284 17.2003 -6.81566 -39.8966 -6.81566 -11.9272 GPRESSAVG: 47809000 12.6 -13.7233 -42.454 -9.39171 16.8757 -5.62927 -40.5504 -4.08242 -10.3358 TIMING: 47809000 CPU: 84580.2, 0.00928629/step Wall: 84580.2, 0.00928629/step, 5.65174 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47809000 1905.9123 10505.4880 6850.8681 91.3173 -81758.2103 818.6136 0.0000 0.0000 24398.5010 -37187.5100 310.0593 -61586.0110 -37010.9015 309.2717 193.8024 224.2776 351702.4655 5.9475 6.3800 PRESSURE: 47809500 -291.302 -53.3323 -101.656 -53.3323 -384.515 4.56885 -101.656 4.56885 -268.529 GPRESSURE: 47809500 -104.801 67.2936 -148.879 -116.212 -433.889 70.2341 -192.513 33.1487 -330.85 PRESSAVG: 47809500 34.6539 5.92482 11.3005 5.92482 -72.0058 32.8908 11.3005 32.8908 21.9157 GPRESSAVG: 47809500 34.1776 5.90749 11.0055 3.58059 -70.1122 31.891 8.75905 33.3545 21.9849 TIMING: 47809500 CPU: 84584.8, 0.0092175/step Wall: 84584.8, 0.0092175/step, 5.60859 hours remaining, 3932.718750 MB of memory in use. ENERGY: 47809500 1965.0973 10537.8798 6819.6257 88.5562 -81659.4911 843.8296 0.0000 0.0000 24386.2881 -37018.2143 309.9041 -61404.5024 -36846.4819 310.0156 -314.7820 -289.8465 351282.9400 -5.1454 -4.6499 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 100.063 -379.584 1.90772 -379.584 423.619 -55.5069 1.90772 -55.5069 697.567 GPRESSURE: 47810000 124.498 -83.2771 -151.372 -484.8 500.737 -70.6752 61.8765 -216.351 681.445 PRESSAVG: 47810000 33.1546 -8.27127 -12.7717 -8.27127 24.9533 18.7627 -12.7717 18.7627 -35.9547 GPRESSAVG: 47810000 31.8754 -8.45941 -13.5747 -5.80973 24.568 17.3405 -12.5745 17.9082 -35.6486 TIMING: 47810000 CPU: 84589.4, 0.00922675/step Wall: 84589.4, 0.00922675/step, 5.61294 hours remaining, 3938.718750 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: 47810000 1918.6161 10480.5195 6890.7006 90.5671 -81475.1158 742.7230 0.0000 0.0000 24144.1268 -37207.8627 306.8267 -61351.9895 -37036.1599 310.2717 407.0831 435.5603 350735.1451 7.3844 6.9316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47810000 PRESSURE: 47810500 259.235 -83.9586 140.314 -83.9586 -332.916 74.973 140.314 74.973 -293.916 GPRESSURE: 47810500 182.581 17.5216 -39.7931 48.1675 -270.11 118.602 76.9664 -74.7512 -213.244 PRESSAVG: 47810500 29.7013 0.626639 1.17497 0.626639 -37.4583 -16.0951 1.17497 -16.0951 2.24379 GPRESSAVG: 47810500 28.4211 -0.655662 0.941823 2.74056 -37.8325 -15.6048 -0.573439 -17.0916 1.59708 TIMING: 47810500 CPU: 84594, 0.00921972/step Wall: 84594, 0.00921972/step, 5.60739 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47810500 1910.3485 10429.7669 6882.9604 91.3555 -81426.1332 708.0450 0.0000 0.0000 24480.5061 -36923.1508 311.1015 -61403.6569 -36752.4225 309.3818 -122.5321 -100.2579 351102.5843 -1.8377 -2.6048 LDB: ============= START OF LOAD BALANCING ============== 84596.5 LDB: ============== END OF LOAD BALANCING =============== 84596.5 LDB: =============== DONE WITH MIGRATION ================ 84596.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84596.9 LDB: Largest compute 3084 load 0.044777 is 13.6% of average load 0.328511 LDB: Average compute 0.011241 is 3.4% of average load 0.328511 LDB: TIME 84596.9 LOAD: AVG 0.328511 MAX 0.353564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84596.9 LOAD: AVG 0.328511 MAX 0.353564 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84596.9 LOAD: AVG 0.328511 MAX 0.346351 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84596.9 LDB: =============== DONE WITH MIGRATION ================ 84596.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47811000 -1.58045 -281.502 -337.747 -281.502 -522.137 121.149 -337.747 121.149 188.844 GPRESSURE: 47811000 -34.9034 -341.655 -454.082 -162.495 -400.073 200.403 -365.148 72.0187 176.32 PRESSAVG: 47811000 -25.5366 36.135 -27.3124 36.135 -15.0531 82.9814 -27.3124 82.9814 9.29554 GPRESSAVG: 47811000 -24.8565 33.699 -27.4147 34.0526 -13.8529 83.7586 -27.616 84.1529 7.78235 TIMING: 47811000 CPU: 84598.6, 0.0091951/step Wall: 84598.6, 0.0091951/step, 5.59113 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47811000 1896.6731 10488.2190 6925.6864 79.2180 -81334.6963 622.9276 0.0000 0.0000 24366.9156 -36955.0566 309.6579 -61321.9722 -36772.5487 310.1007 -111.6244 -86.2187 350154.6817 -10.4314 -10.3090 PRESSURE: 47811500 198.899 12.8561 -90.9158 12.8561 -72.9828 -295.482 -90.9158 -295.482 173.398 GPRESSURE: 47811500 218.731 -64.1597 -161.681 -94.7723 -56.078 -268.8 -96.9146 -253.378 180.447 PRESSAVG: 47811500 -12.1884 27.882 18.7378 27.882 -3.72402 55.0098 18.7378 55.0098 1.32942 GPRESSAVG: 47811500 -11.3477 27.9524 18.5184 28.0638 -4.16429 55.6649 20.0203 53.7833 -0.126672 TIMING: 47811500 CPU: 84603.2, 0.00919948/step Wall: 84603.2, 0.00919948/step, 5.59252 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47811500 1911.2286 10639.7028 6940.3805 86.2486 -81475.7627 752.0854 0.0000 0.0000 24468.1725 -36677.9443 310.9447 -61146.1168 -36498.0965 310.1460 99.7715 114.3665 349675.4796 -4.8610 -5.2129 PRESSURE: 47812000 185.133 206.327 160.503 206.327 639.696 -99.7405 160.503 -99.7405 -551.197 GPRESSURE: 47812000 91.3591 110.052 143.707 31.4369 554.121 -54.2006 73.4353 60.0207 -321.622 PRESSAVG: 47812000 41.3168 -20.0626 16.7537 -20.0626 -94.0496 -3.89788 16.7537 -3.89788 3.52522 GPRESSAVG: 47812000 40.9878 -20.6975 16.4767 -20.3031 -95.412 -4.38774 17.3974 -4.81728 4.01173 TIMING: 47812000 CPU: 84607.8, 0.00920302/step Wall: 84607.8, 0.00920302/step, 5.59339 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47812000 1891.6694 10450.9907 6902.8155 96.5221 -81455.5924 733.9704 0.0000 0.0000 24276.9586 -37102.6656 308.5147 -61379.6243 -36922.4734 310.3687 91.2104 107.9527 349616.6412 -16.4025 -16.8041 LDB: ============= START OF LOAD BALANCING ============== 84611.2 LDB: ============== END OF LOAD BALANCING =============== 84611.2 LDB: =============== DONE WITH MIGRATION ================ 84611.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84611.6 LDB: Largest compute 454 load 0.045676 is 13.9% of average load 0.329698 LDB: Average compute 0.011248 is 3.4% of average load 0.329698 LDB: TIME 84611.6 LOAD: AVG 0.329698 MAX 0.357175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84611.6 LOAD: AVG 0.329698 MAX 0.357175 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84611.6 LOAD: AVG 0.329698 MAX 0.347305 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84611.6 LDB: =============== DONE WITH MIGRATION ================ 84611.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47812500 399.74 -150.67 372.518 -150.67 259.876 -26.7536 372.518 -26.7536 872.56 GPRESSURE: 47812500 357.259 9.99238 424.934 -214.776 382.18 -56.6106 168.743 -97.5053 899.531 PRESSAVG: 47812500 -4.02295 35.3126 25.6105 35.3126 -59.766 0.597025 25.6105 0.597025 16.7061 GPRESSAVG: 47812500 -6.07846 34.8388 27.1558 38.4468 -59.0741 0.609714 24.1112 -2.00944 17.3052 TIMING: 47812500 CPU: 84612.5, 0.00926119/step Wall: 84612.5, 0.00926119/step, 5.62746 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47812500 1878.8408 10477.1504 6854.9716 96.1823 -81777.4169 759.8123 0.0000 0.0000 24355.9648 -37354.4947 309.5188 -61710.4595 -37178.1548 310.2253 510.7252 546.3233 348835.4343 -15.6943 -15.9491 PRESSURE: 47813000 -173.307 -337.379 166.264 -337.379 -106.177 -116.698 166.264 -116.698 -536.398 GPRESSURE: 47813000 -162.221 -175.392 123.81 -466.649 -155.421 -94.5999 26.2532 -83.6288 -479.534 PRESSAVG: 47813000 18.374 -7.48925 -4.50191 -7.48925 0.185346 -4.9074 -4.50191 -4.9074 -29.2508 GPRESSAVG: 47813000 20.0587 -6.96881 -7.39627 -10.0631 0.350138 -6.01487 -4.40877 -3.66266 -30.9679 TIMING: 47813000 CPU: 84617.1, 0.00923285/step Wall: 84617.1, 0.00923285/step, 5.60896 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47813000 1923.0755 10412.8326 6865.3838 85.2231 -81800.3786 873.2594 0.0000 0.0000 24328.4089 -37312.1953 309.1686 -61640.6041 -37129.0864 309.1040 -271.9607 -265.7257 350063.0705 -3.5638 -3.5197 PRESSURE: 47813500 155.667 -168.327 -476.832 -168.327 -32.6674 260.751 -476.832 260.751 -235.923 GPRESSURE: 47813500 286.526 -49.0034 -334.758 -96.1251 -150.594 326.116 -586.783 293.235 -195.096 PRESSAVG: 47813500 62.4775 24.2028 -34.4889 24.2028 -41.2745 -4.78307 -34.4889 -4.78307 50.8925 GPRESSAVG: 47813500 64.0618 24.4451 -36.2266 25.9123 -44.7929 -4.74939 -35.0326 -3.03068 49.9638 TIMING: 47813500 CPU: 84621.7, 0.00922587/step Wall: 84621.7, 0.00922587/step, 5.60343 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47813500 1895.8107 10398.9724 6997.2497 80.3146 -81518.5827 749.4017 0.0000 0.0000 24280.7190 -37116.1147 308.5625 -61396.8337 -36938.8858 309.9230 -37.6411 -19.7213 350486.1825 24.0318 23.0776 LDB: ============= START OF LOAD BALANCING ============== 84626 LDB: ============== END OF LOAD BALANCING =============== 84626 LDB: =============== DONE WITH MIGRATION ================ 84626 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84626.4 LDB: Largest compute 454 load 0.047654 is 14.5% of average load 0.328776 LDB: Average compute 0.011247 is 3.4% of average load 0.328776 LDB: TIME 84626.4 LOAD: AVG 0.328776 MAX 0.355146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84626.4 LOAD: AVG 0.328776 MAX 0.355146 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84626.4 LOAD: AVG 0.328776 MAX 0.346103 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84626.4 LDB: =============== DONE WITH MIGRATION ================ 84626.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47814000 -287.433 116.209 -418.395 116.209 -271.39 126.917 -418.395 126.917 -573.143 GPRESSURE: 47814000 -203.25 212.732 -329.727 117.144 -307.537 235.12 -277.961 -41.5636 -521.491 PRESSAVG: 47814000 -4.16694 27.7559 -18.2176 27.7559 -56.8582 38.8693 -18.2176 38.8693 16.0067 GPRESSAVG: 47814000 -6.27657 27.4604 -17.7484 28.2421 -56.5371 38.9845 -18.3471 37.8632 15.9607 TIMING: 47814000 CPU: 84626.3, 0.0092194/step Wall: 84626.3, 0.0092194/step, 5.59822 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47814000 1937.2070 10373.3324 6900.5904 96.6320 -81630.2018 560.0679 0.0000 0.0000 24295.5045 -37466.8677 308.7504 -61762.3722 -37290.9818 308.4606 -377.3221 -344.0926 349933.4984 -15.0061 -15.6177 PRESSURE: 47814500 -70.7483 16.4614 -267 16.4614 9.65539 136.936 -267 136.936 -116.792 GPRESSURE: 47814500 67.4161 23.0251 -291.053 91.5881 9.98754 78.0568 -162.596 219.367 -133.244 PRESSAVG: 47814500 5.24957 39.5914 9.06091 39.5914 -15.6089 -28.8627 9.06091 -28.8627 39.1769 GPRESSAVG: 47814500 5.23237 40.944 9.02566 40.1213 -15.9941 -28.6322 7.93245 -30.5984 39.7738 TIMING: 47814500 CPU: 84630.9, 0.00922926/step Wall: 84630.9, 0.00922926/step, 5.60293 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47814500 1868.9488 10285.1958 6867.2641 90.6244 -81718.6679 789.4375 0.0000 0.0000 24542.1914 -37275.0058 311.8854 -61817.1973 -37098.8084 308.3391 -59.2949 -18.6135 350120.9970 9.6059 9.6707 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 -238.625 187.137 21.8448 187.137 -477.598 -263.798 21.8448 -263.798 318.642 GPRESSURE: 47815000 -275.145 34.5696 -10.2827 302.27 -313.512 -308.831 126.384 -120.845 288.281 PRESSAVG: 47815000 27.8022 19.1757 26.5324 19.1757 -71.1637 -35.7019 26.5324 -35.7019 -9.17969 GPRESSAVG: 47815000 26.0965 18.2755 29.0388 19.5148 -71.5798 -36.0836 24.9239 -33.7718 -9.2583 TIMING: 47815000 CPU: 84635.5, 0.00925415/step Wall: 84635.5, 0.00925415/step, 5.61675 hours remaining, 3938.718750 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: 47815000 1918.4660 10548.9341 6858.3010 96.0529 -81598.8751 682.3294 0.0000 0.0000 24410.8929 -37083.8988 310.2168 -61494.7916 -36909.8081 309.6620 -132.5273 -100.1255 351187.6347 -17.5137 -18.2472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47815000 LDB: ============= START OF LOAD BALANCING ============== 84640.8 LDB: ============== END OF LOAD BALANCING =============== 84640.8 LDB: =============== DONE WITH MIGRATION ================ 84640.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84641.1 LDB: Largest compute 3083 load 0.042819 is 13.1% of average load 0.327381 LDB: Average compute 0.011190 is 3.4% of average load 0.327381 LDB: TIME 84641.1 LOAD: AVG 0.327381 MAX 0.355894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84641.1 LOAD: AVG 0.327381 MAX 0.355894 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84641.1 LOAD: AVG 0.327381 MAX 0.345181 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84641.1 LDB: =============== DONE WITH MIGRATION ================ 84641.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47815500 -106.299 32.0657 1.09676 32.0657 -169.298 -142.412 1.09676 -142.412 -218.796 GPRESSURE: 47815500 -60.2656 82.9116 31.0602 -83.7591 -222.12 -224.628 -79.8893 1.11917 -188.969 PRESSAVG: 47815500 49.0448 31.6708 -56.7923 31.6708 -9.3441 -18.6898 -56.7923 -18.6898 5.97082 GPRESSAVG: 47815500 49.2564 31.6555 -58.2489 31.7121 -8.34573 -20.4111 -56.3801 -19.2373 6.20732 TIMING: 47815500 CPU: 84640.2, 0.0092739/step Wall: 84640.2, 0.0092739/step, 5.62746 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47815500 1942.7625 10436.2022 6931.4552 86.7121 -81507.5547 686.8286 0.0000 0.0000 24436.2833 -36987.3106 310.5395 -61423.5940 -36820.8836 311.1170 -164.7976 -157.1180 349564.4055 15.2238 15.7060 PRESSURE: 47816000 67.9923 -37.1534 -80.052 -37.1534 -211.246 -221.532 -80.052 -221.532 274.018 GPRESSURE: 47816000 199.706 -174.292 -104.129 14.1834 -91.8184 -128.225 -174.592 -122.131 89.2544 PRESSAVG: 47816000 25.5507 7.70484 -16.8113 7.70484 -6.09148 -27.6891 -16.8113 -27.6891 1.92197 GPRESSAVG: 47816000 25.543 5.73421 -15.2809 7.9241 -4.55161 -26.4298 -20.8174 -29.0529 1.14862 TIMING: 47816000 CPU: 84644.8, 0.00928976/step Wall: 84644.8, 0.00928976/step, 5.63579 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47816000 1874.1142 10561.7878 6994.2328 80.1354 -81216.2403 519.5849 0.0000 0.0000 24489.4596 -36696.9256 311.2152 -61186.3852 -36517.9398 311.3013 43.5881 65.7139 350432.1878 7.1270 7.3800 PRESSURE: 47816500 -224.249 -31.133 43.7213 -31.133 508.214 148.905 43.7213 148.905 1.95537 GPRESSURE: 47816500 -350.662 66.614 -98.2556 -19.523 601.324 150.446 134.112 72.9218 110.817 PRESSAVG: 47816500 -41.7462 18.8185 28.1855 18.8185 8.76009 12.2512 28.1855 12.2512 25.3464 GPRESSAVG: 47816500 -41.6618 19.2136 28.7628 19.8445 5.53516 13.5903 28.39 10.8484 27.4179 TIMING: 47816500 CPU: 84649.4, 0.00924229/step Wall: 84649.4, 0.00924229/step, 5.6057 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47816500 1897.3982 10429.4059 6878.3144 97.3694 -81651.3441 899.1469 0.0000 0.0000 24596.5397 -36853.1696 312.5760 -61449.7093 -36673.7712 311.1055 95.3069 120.4930 351549.7703 -2.5466 -2.9029 LDB: ============= START OF LOAD BALANCING ============== 84655.6 LDB: ============== END OF LOAD BALANCING =============== 84655.6 LDB: =============== DONE WITH MIGRATION ================ 84655.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84656 LDB: Largest compute 3084 load 0.045139 is 13.7% of average load 0.329493 LDB: Average compute 0.011217 is 3.4% of average load 0.329493 LDB: TIME 84656 LOAD: AVG 0.329493 MAX 0.355912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84656 LOAD: AVG 0.329493 MAX 0.355912 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84656 LOAD: AVG 0.329493 MAX 0.346953 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84656 LDB: =============== DONE WITH MIGRATION ================ 84656 Info: useSync: 1 useProxySync: 0 PRESSURE: 47817000 -97.9943 -4.64764 -150.644 -4.64764 221.636 259.467 -150.644 259.467 337.699 GPRESSURE: 47817000 -93.5927 85.265 -183.024 67.486 291.04 252.054 -175.129 279.423 356.421 PRESSAVG: 47817000 -5.90845 -7.84836 25.2052 -7.84836 29.2732 7.65841 25.2052 7.65841 -5.86097 GPRESSAVG: 47817000 -5.39123 -6.92213 25.4261 -9.4667 28.1296 7.10049 23.4556 9.21684 -5.67715 TIMING: 47817000 CPU: 84654.1, 0.009279/step Wall: 84654.1, 0.009279/step, 5.62668 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47817000 1913.2612 10430.2117 6943.1355 87.5426 -81500.3893 708.9781 0.0000 0.0000 24695.2863 -36721.9739 313.8309 -61417.2601 -36540.0619 311.5688 153.7802 184.6226 351168.9827 5.8346 5.6871 PRESSURE: 47817500 -455.471 -391.447 -150.677 -391.447 367.763 61.0935 -150.677 61.0935 170.503 GPRESSURE: 47817500 -374.739 -402.055 -154.024 -101.287 157.047 -128.226 -134.83 72.8289 241.087 PRESSAVG: 47817500 36.5814 -17.2238 4.70664 -17.2238 -16.5943 -56.1939 4.70664 -56.1939 -21.3869 GPRESSAVG: 47817500 36.7155 -17.8271 4.1645 -16.6057 -17.4136 -58.5639 6.46647 -58.3167 -19.0445 TIMING: 47817500 CPU: 84658.7, 0.0091799/step Wall: 84658.7, 0.0091799/step, 5.56531 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47817500 1964.8415 10568.4281 6887.7291 87.7672 -81840.0623 843.2439 0.0000 0.0000 24393.3188 -37094.7337 309.9935 -61488.0525 -36915.2133 311.2752 27.5983 7.7982 348044.4234 -0.4666 0.0858 PRESSURE: 47818000 -846.379 75.707 128.3 75.707 144.681 235.081 128.3 235.081 133.669 GPRESSURE: 47818000 -821.554 -25.0509 131.075 -138.455 109.966 231.912 306.093 201.633 122.125 PRESSAVG: 47818000 -18.5952 -65.2038 -20.095 -65.2038 9.65117 -5.96412 -20.095 -5.96412 8.11914 GPRESSAVG: 47818000 -15.5124 -66.2302 -20.4882 -65.177 7.84317 -4.6086 -20.4309 -6.70975 8.22501 TIMING: 47818000 CPU: 84663.3, 0.0092255/step Wall: 84663.3, 0.0092255/step, 5.59168 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47818000 1910.1886 10477.8313 6906.8363 96.8454 -81604.7873 550.1788 0.0000 0.0000 24485.5851 -37177.3218 311.1660 -61662.9069 -36988.3610 310.2206 -189.3432 -196.4877 348479.0489 -0.2750 0.1853 PRESSURE: 47818500 217.361 -66.2949 554.459 -66.2949 468.191 -9.35206 554.459 -9.35206 200.946 GPRESSURE: 47818500 275.978 71.9111 522.057 -28.0717 377.767 3.72149 321.222 -35.1545 258.474 PRESSAVG: 47818500 -61.769 -28.8276 -9.22167 -28.8276 36.6447 -53.5674 -9.22167 -53.5674 32.0357 GPRESSAVG: 47818500 -62.2149 -28.9394 -8.93711 -28.6931 36.9909 -52.8617 -11.2634 -54.3819 31.1551 TIMING: 47818500 CPU: 84667.9, 0.00922435/step Wall: 84667.9, 0.00922435/step, 5.5897 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47818500 1955.1142 10412.9114 6907.5695 82.2594 -81638.6730 746.7597 0.0000 0.0000 24266.7920 -37267.2667 308.3856 -61534.0588 -37087.6213 309.6538 295.4994 304.0728 350727.0247 2.3038 1.9770 LDB: ============= START OF LOAD BALANCING ============== 84670.4 LDB: ============== END OF LOAD BALANCING =============== 84670.4 LDB: =============== DONE WITH MIGRATION ================ 84670.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84670.7 LDB: Largest compute 3084 load 0.046945 is 14.3% of average load 0.328935 LDB: Average compute 0.011224 is 3.4% of average load 0.328935 LDB: TIME 84670.7 LOAD: AVG 0.328935 MAX 0.355855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84670.7 LOAD: AVG 0.328935 MAX 0.355855 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84670.7 LOAD: AVG 0.328935 MAX 0.346785 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84670.7 LDB: =============== DONE WITH MIGRATION ================ 84670.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47819000 645.627 11.222 -124.583 11.222 172.816 -162.464 -124.583 -162.464 456.18 GPRESSURE: 47819000 496.684 -22.9503 -292.613 -77.1721 278.494 -74.6823 -49.3208 -64.1796 517.737 PRESSAVG: 47819000 41.9392 30.6316 13.8759 30.6316 -27.165 52.3603 13.8759 52.3603 1.45058 GPRESSAVG: 47819000 41.8322 30.2496 12.7705 31.0086 -28.7958 53.3382 16.2751 53.4391 1.32369 TIMING: 47819000 CPU: 84672.5, 0.00923488/step Wall: 84672.5, 0.00923488/step, 5.5948 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47819000 1911.3228 10391.4200 6953.3663 103.2251 -81830.0597 838.8285 0.0000 0.0000 24330.5312 -37301.3658 309.1956 -61631.8970 -37118.1848 309.1789 424.8745 430.9719 349078.8494 5.4083 4.7867 PRESSURE: 47819500 -232.655 -148.114 -11.9791 -148.114 -354.036 -68.4785 -11.9791 -68.4785 -134.654 GPRESSURE: 47819500 -262.111 -140.466 17.7032 -269.278 -257.795 87.1843 -127.133 -45.2127 -153.811 PRESSAVG: 47819500 -0.333104 -30.3199 5.78216 -30.3199 -12.5664 69.5868 5.78216 69.5868 12.6903 GPRESSAVG: 47819500 0.226828 -31.1404 5.4919 -30.8072 -12.3846 70.9231 7.45108 68.8075 13.8095 TIMING: 47819500 CPU: 84677.1, 0.0091936/step Wall: 84677.1, 0.0091936/step, 5.56851 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47819500 1960.9060 10312.9496 6926.2691 91.4899 -81591.4493 684.4703 0.0000 0.0000 24330.9703 -37284.3941 309.2011 -61615.3645 -37106.7127 309.4545 -240.4483 -224.5722 349792.2844 -0.0697 0.5506 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 0.774702 -353.94 -117 -353.94 -303.264 -4.78568 -117 -4.78568 194.579 GPRESSURE: 47820000 156.229 -290.346 -197.023 -219.964 -345.508 -9.39421 127.872 15.5839 141.748 PRESSAVG: 47820000 1.67511 16.1883 11.3815 16.1883 12.0202 -23.7299 11.3815 -23.7299 5.2765 GPRESSAVG: 47820000 2.32736 15.2587 12.5593 17.313 10.6854 -24.1119 10.5297 -24.5097 5.53953 TIMING: 47820000 CPU: 84681.7, 0.00926442/step Wall: 84681.7, 0.00926442/step, 5.61012 hours remaining, 3938.718750 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: 47820000 1871.3389 10349.9606 6858.7579 81.7247 -81693.7489 786.2141 0.0000 0.0000 24290.1817 -37455.5710 308.6828 -61745.7527 -37271.6669 308.6700 -35.9702 -15.8439 350871.5541 6.3239 6.1841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47820000 LDB: ============= START OF LOAD BALANCING ============== 84685.1 LDB: ============== END OF LOAD BALANCING =============== 84685.1 LDB: =============== DONE WITH MIGRATION ================ 84685.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84685.5 LDB: Largest compute 3084 load 0.046573 is 14.1% of average load 0.329188 LDB: Average compute 0.011261 is 3.4% of average load 0.329188 LDB: TIME 84685.5 LOAD: AVG 0.329188 MAX 0.355812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84685.5 LOAD: AVG 0.329188 MAX 0.355812 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84685.5 LOAD: AVG 0.329188 MAX 0.346359 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84685.5 LDB: =============== DONE WITH MIGRATION ================ 84685.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47820500 -52.8156 -345.929 -26.6816 -345.929 539.19 25.0942 -26.6816 25.0942 286.869 GPRESSURE: 47820500 129.402 -205.651 -146.543 -460.253 515.193 -33.2038 -164.585 40.4587 184.608 PRESSAVG: 47820500 -10.714 -23.3407 -11.7658 -23.3407 -39.9462 -22.4592 -11.7658 -22.4592 -5.84577 GPRESSAVG: 47820500 -11.3527 -26.6331 -15.2769 -23.7291 -41.2443 -23.5531 -11.6656 -21.9334 -7.54944 TIMING: 47820500 CPU: 84686.4, 0.00930208/step Wall: 84686.4, 0.00930208/step, 5.63164 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47820500 1908.2627 10308.6461 6927.1911 87.8528 -81809.3619 850.5842 0.0000 0.0000 24374.1243 -37352.7007 309.7495 -61726.8250 -37180.7263 307.8228 257.7478 276.4011 349048.0180 -18.8353 -20.0488 PRESSURE: 47821000 -458.561 -34.9563 89.4246 -34.9563 -220.859 -163.653 89.4246 -163.653 262.076 GPRESSURE: 47821000 -361.396 -171.466 187.324 -61.0222 -164.547 -61.4042 -60.7847 -164.602 172.731 PRESSAVG: 47821000 39.5321 -43.5086 7.64399 -43.5086 -22.0683 5.57152 7.64399 5.57152 3.01396 GPRESSAVG: 47821000 39.4925 -41.7995 8.41882 -44.0793 -22.4019 7.53009 9.35155 4.46139 3.54064 TIMING: 47821000 CPU: 84691, 0.00922872/step Wall: 84691, 0.00922872/step, 5.58594 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47821000 1941.2218 10444.9556 6902.9883 98.7552 -81845.3106 843.7976 0.0000 0.0000 24429.8298 -37183.7623 310.4575 -61613.5921 -37014.9876 309.2379 -139.1150 -117.7374 350701.1770 6.8259 6.8771 PRESSURE: 47821500 -531.71 75.8393 11.7747 75.8393 9.29472 208.344 11.7747 208.344 -96.6413 GPRESSURE: 47821500 -471.482 -121.04 151.588 140.154 -3.37921 149.976 206.785 180.396 -113.896 PRESSAVG: 47821500 -9.61194 -52.161 0.9315 -52.161 54.0236 62.0799 0.9315 62.0799 -8.57926 GPRESSAVG: 47821500 -11.3725 -51.9549 1.05776 -54.5234 53.6761 62.6659 1.33068 62.7566 -9.94958 TIMING: 47821500 CPU: 84695.6, 0.00926699/step Wall: 84695.6, 0.00926699/step, 5.60781 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47821500 1946.0577 10424.3273 6932.2589 91.3516 -81488.0443 455.5862 0.0000 0.0000 24326.4659 -37311.9967 309.1439 -61638.4626 -37139.5134 310.5946 -206.3521 -196.2525 350436.7388 11.9441 10.7847 LDB: ============= START OF LOAD BALANCING ============== 84700 LDB: ============== END OF LOAD BALANCING =============== 84700 LDB: =============== DONE WITH MIGRATION ================ 84700 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84700.3 LDB: Largest compute 3083 load 0.045950 is 13.9% of average load 0.330711 LDB: Average compute 0.011265 is 3.4% of average load 0.330711 LDB: TIME 84700.3 LOAD: AVG 0.330711 MAX 0.361773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84700.3 LOAD: AVG 0.330711 MAX 0.361773 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84700.3 LOAD: AVG 0.330711 MAX 0.348247 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84700.3 LDB: =============== DONE WITH MIGRATION ================ 84700.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47822000 -112.962 109.601 95.535 109.601 196.579 -7.89891 95.535 -7.89891 -627.55 GPRESSURE: 47822000 -109.198 16.4975 -118.081 146.439 203.639 38.5992 -75.2585 174.257 -555.507 PRESSAVG: 47822000 -108.716 -1.43571 4.36808 -1.43571 43.3371 11.4006 4.36808 11.4006 1.4536 GPRESSAVG: 47822000 -108.24 -0.202093 4.77932 -0.495706 41.7329 10.8996 2.0618 10.6255 1.4972 TIMING: 47822000 CPU: 84700.3, 0.00929399/step Wall: 84700.3, 0.00929399/step, 5.62286 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47822000 1894.4273 10259.7487 6933.3827 91.9786 -81565.0363 678.1323 0.0000 0.0000 24255.8205 -37451.5461 308.2461 -61707.3665 -37280.8523 308.6453 -181.3111 -153.6886 352035.1477 -21.3085 -21.6700 PRESSURE: 47822500 466.905 -14.8962 281.979 -14.8962 -339.192 166.25 281.979 166.25 24.011 GPRESSURE: 47822500 328.995 22.6592 361.007 115.863 -223.4 252.575 195.024 232.605 100.019 PRESSAVG: 47822500 9.20486 26.6794 13.1513 26.6794 74.7526 76.8457 13.1513 76.8457 -8.8586 GPRESSAVG: 47822500 8.41756 24.836 12.9445 28.2558 76.7238 75.9375 12.638 78.1498 -9.4897 TIMING: 47822500 CPU: 84704.9, 0.00924328/step Wall: 84704.9, 0.00924328/step, 5.5909 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47822500 1938.5456 10378.2893 6872.8626 95.9285 -81437.0212 668.7242 0.0000 0.0000 24334.0589 -37148.6120 309.2404 -61482.6710 -36977.8659 309.2741 50.5745 68.5380 350720.9795 25.0330 25.2172 PRESSURE: 47823000 37.9898 208.313 -64.9709 208.313 -31.0584 -444.001 -64.9709 -444.001 137.606 GPRESSURE: 47823000 28.8004 369.579 -6.92217 161.666 83.4927 -338.153 246.345 -394.14 121.321 PRESSAVG: 47823000 -6.79313 -3.79588 23.1201 -3.79588 -31.589 -5.48963 23.1201 -5.48963 -0.771834 GPRESSAVG: 47823000 -6.51586 -4.82006 22.2168 -5.04424 -31.7952 -3.55013 25.9614 -4.20077 0.942613 TIMING: 47823000 CPU: 84709.6, 0.00931723/step Wall: 84709.6, 0.00931723/step, 5.63434 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47823000 1887.4749 10444.7641 6918.4547 86.0856 -81375.4665 615.5465 0.0000 0.0000 24484.6331 -36938.5076 311.1539 -61423.1407 -36763.8688 309.6126 48.1793 77.8715 350555.2977 -13.0513 -12.4561 LDB: ============= START OF LOAD BALANCING ============== 84714.8 LDB: ============== END OF LOAD BALANCING =============== 84714.8 LDB: =============== DONE WITH MIGRATION ================ 84714.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84715.2 LDB: Largest compute 454 load 0.043632 is 13.2% of average load 0.330110 LDB: Average compute 0.011274 is 3.4% of average load 0.330110 LDB: TIME 84715.2 LOAD: AVG 0.33011 MAX 0.364208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84715.2 LOAD: AVG 0.33011 MAX 0.364208 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84715.2 LOAD: AVG 0.33011 MAX 0.34785 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84715.2 LDB: =============== DONE WITH MIGRATION ================ 84715.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47823500 154.552 46.0412 264.959 46.0412 -404.535 -179.016 264.959 -179.016 -496.437 GPRESSURE: 47823500 186.415 57.9409 306.698 -95.8391 -458.469 57.7217 240.958 -253.97 -472.202 PRESSAVG: 47823500 33.3792 2.86845 40.2347 2.86845 -38.7307 31.6324 40.2347 31.6324 -3.2441 GPRESSAVG: 47823500 34.799 4.30638 39.942 2.38542 -39.5149 28.8617 38.695 30.4158 -2.26187 TIMING: 47823500 CPU: 84714.2, 0.0093148/step Wall: 84714.2, 0.0093148/step, 5.63157 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47823500 1887.3668 10506.5638 6902.8545 90.4967 -81196.8200 458.5744 0.0000 0.0000 24298.1679 -37052.7960 308.7843 -61350.9639 -36883.4558 310.1656 -248.8068 -248.0851 350517.9819 -2.8652 -2.3260 PRESSURE: 47824000 -131.058 -257.841 -24.0161 -257.841 24.8958 -174.074 -24.0161 -174.074 -67.6468 GPRESSURE: 47824000 -31.6909 -162.108 29.3592 -162.236 -1.54909 8.91989 -98.2125 -185.975 -6.52144 PRESSAVG: 47824000 2.23109 42.9775 83.5809 42.9775 28.3371 -12.1331 83.581 -12.1331 12.528 GPRESSAVG: 47824000 2.93231 47.006 83.1933 42.8957 28.5299 -12.6342 83.589 -11.1445 13.8946 TIMING: 47824000 CPU: 84718.9, 0.00931874/step Wall: 84718.9, 0.00931875/step, 5.63266 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47824000 1971.3176 10590.5060 6871.8539 92.9607 -81309.7969 419.6346 0.0000 0.0000 24475.1833 -36888.3409 311.0338 -61363.5242 -36715.5386 310.3756 -57.9364 -13.2538 349793.0239 14.3654 15.1189 PRESSURE: 47824500 -475.459 123.925 141.126 123.925 -259.886 70.888 141.126 70.888 -44.6607 GPRESSURE: 47824500 -477.033 62.1767 168.255 190.037 -82.3993 -5.43122 165.872 186.632 -109.77 PRESSAVG: 47824500 22.308 41.4319 22.3134 41.4319 -21.8754 22.2584 22.3134 22.2584 13.1561 GPRESSAVG: 47824500 20.4368 38.0984 22.0823 42.457 -20.9647 23.2417 22.7223 22.2494 12.6329 TIMING: 47824500 CPU: 84723.5, 0.00925449/step Wall: 84723.5, 0.00925449/step, 5.59254 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47824500 1975.8608 10345.5513 6943.7067 84.2416 -81633.7548 670.6120 0.0000 0.0000 24337.4514 -37276.3309 309.2835 -61613.7823 -37109.5376 309.7961 -260.0017 -223.0675 349367.1033 4.5296 4.0350 LDB: ============= START OF LOAD BALANCING ============== 84729.7 LDB: ============== END OF LOAD BALANCING =============== 84729.7 LDB: =============== DONE WITH MIGRATION ================ 84729.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84730 LDB: Largest compute 3084 load 0.045814 is 14.0% of average load 0.328381 LDB: Average compute 0.011230 is 3.4% of average load 0.328381 LDB: TIME 84730 LOAD: AVG 0.328381 MAX 0.358307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84730 LOAD: AVG 0.328381 MAX 0.358307 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84730.1 LOAD: AVG 0.328381 MAX 0.345612 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84730.1 LDB: =============== DONE WITH MIGRATION ================ 84730.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47825000 WRITING COORDINATES TO RESTART FILE AT STEP 47825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47825000 -88.057 464.048 -97.0788 464.048 67.2731 -264.024 -97.0788 -264.024 -188.8 GPRESSURE: 47825000 -8.30555 509.696 -127.246 385.817 56.9238 -67.7965 -161.268 -173.837 -158.065 PRESSAVG: 47825000 -39.4202 39.3478 34.136 39.3478 8.82833 27.434 34.136 27.434 -3.17283 GPRESSAVG: 47825000 -39.6104 38.3305 33.7844 39.9759 8.17335 27.8952 32.6673 25.2719 -1.84532 TIMING: 47825000 CPU: 84728.2, 0.00931477/step Wall: 84728.2, 0.00931477/step, 5.62767 hours remaining, 3938.718750 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: 47825000 1892.9618 10453.3099 6911.8232 89.3410 -81358.8352 673.8983 0.0000 0.0000 24200.8420 -37136.6590 307.5474 -61337.5010 -36967.1121 309.1444 -69.8612 -36.4823 351455.6754 -11.2549 -11.0941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47825000 PRESSURE: 47825500 -137.918 -248.076 1.0329 -248.076 219.488 -218.502 1.0329 -218.502 52.7122 GPRESSURE: 47825500 -142.357 -154.368 139.918 -11.7151 198.47 -130.886 13.4197 -287.162 108.693 PRESSAVG: 47825500 -22.3413 27.6551 -59.9002 27.6551 -23.2124 7.33902 -59.9002 7.33902 -33.276 GPRESSAVG: 47825500 -23.2899 26.4028 -61.7479 27.2606 -23.3215 7.56873 -58.9479 8.14861 -32.8213 TIMING: 47825500 CPU: 84732.8, 0.00927876/step Wall: 84732.8, 0.00927876/step, 5.60463 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47825500 1889.0142 10490.6910 6928.3307 85.3395 -81258.1276 516.7584 0.0000 0.0000 24252.9659 -37095.0278 308.2098 -61347.9937 -36907.9598 310.0558 44.7609 54.9353 349818.1200 -26.2766 -26.4776 PRESSURE: 47826000 -3.48765 -185.843 -253.422 -185.843 145.544 171.513 -253.422 171.513 495.829 GPRESSURE: 47826000 0.384862 -77.4535 -295.946 -40.7695 239.572 213.18 -21.2213 73.7238 453.757 PRESSAVG: 47826000 27.7505 -10.0289 16.0272 -10.0289 40.0023 41.2415 16.0272 41.2415 14.0699 GPRESSAVG: 47826000 27.9768 -11.2656 15.9442 -8.09123 41.6119 40.7993 17.0087 40.7309 12.6842 TIMING: 47826000 CPU: 84737.5, 0.00929993/step Wall: 84737.5, 0.00929993/step, 5.61612 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47826000 1885.9932 10505.7653 6945.7692 87.4117 -81479.1265 686.6005 0.0000 0.0000 24459.7103 -36907.8764 310.8372 -61367.5867 -36739.2048 310.8199 212.6285 231.2381 349597.4569 27.2742 27.4243 PRESSURE: 47826500 -37.7426 -65.4966 -126.098 -65.4966 -672.929 -203.028 -126.098 -203.028 -281.122 GPRESSURE: 47826500 -160.711 145.45 18.9559 157.638 -587.367 -129.341 -204.163 -148.807 -217.118 PRESSAVG: 47826500 26.6832 14.7881 -40.3717 14.7881 -13.381 31.0995 -40.3717 31.0995 -13.8361 GPRESSAVG: 47826500 25.9085 17.0029 -40.6204 16.3206 -14.6653 32.5363 -39.5664 31.3037 -13.993 TIMING: 47826500 CPU: 84742.1, 0.00923382/step Wall: 84742.1, 0.00923382/step, 5.57492 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47826500 1925.8165 10464.4140 6934.1148 111.5808 -81418.0274 613.7828 0.0000 0.0000 24345.4431 -37022.8753 309.3851 -61368.3185 -36850.0887 310.6528 -330.5980 -321.7320 349884.5272 -0.1780 -0.9166 LDB: ============= START OF LOAD BALANCING ============== 84744.5 LDB: ============== END OF LOAD BALANCING =============== 84744.5 LDB: =============== DONE WITH MIGRATION ================ 84744.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84744.9 LDB: Largest compute 3083 load 0.046389 is 14.1% of average load 0.328595 LDB: Average compute 0.011217 is 3.4% of average load 0.328595 LDB: TIME 84744.9 LOAD: AVG 0.328595 MAX 0.363241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84744.9 LOAD: AVG 0.328595 MAX 0.363241 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84744.9 LOAD: AVG 0.328595 MAX 0.346352 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84744.9 LDB: =============== DONE WITH MIGRATION ================ 84744.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47827000 -368.405 -68.9134 94.6676 -68.9134 -128.049 60.3512 94.6676 60.3512 -1.41807 GPRESSURE: 47827000 -318.2 18.2493 63.8521 -29.4967 -79.7307 80.8384 -67.2731 63.2362 -79.8343 PRESSAVG: 47827000 -30.3425 28.7559 -4.55553 28.7559 8.58098 -60.2103 -4.55553 -60.2103 -10.561 GPRESSAVG: 47827000 -30.0996 29.1912 -4.74232 26.9208 7.89886 -61.596 -5.01219 -59.3043 -10.3756 TIMING: 47827000 CPU: 84746.7, 0.00928537/step Wall: 84746.7, 0.00928537/step, 5.60475 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47827000 1907.9450 10421.1804 6936.2360 83.7629 -80965.1126 374.5231 0.0000 0.0000 24321.2927 -36920.1726 309.0782 -61241.4653 -36742.3793 310.4728 -165.9573 -159.2550 351408.8445 -10.7742 -10.8588 PRESSURE: 47827500 460.107 -432.953 1009.42 -432.953 -80.6359 172.545 1009.42 172.545 121.161 GPRESSURE: 47827500 469.755 -382.97 970.908 -314.918 -13.8138 71.6592 665.601 279.103 64.293 PRESSAVG: 47827500 -14.9055 -2.86715 -29.7682 -2.86715 47.3488 -1.25411 -29.7682 -1.25411 21.7279 GPRESSAVG: 47827500 -15.9096 -5.51212 -28.7255 -1.25644 45.9043 -0.369456 -27.078 -2.73585 21.6956 TIMING: 47827500 CPU: 84751.3, 0.00920745/step Wall: 84751.3, 0.00920745/step, 5.55644 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47827500 1909.7166 10372.5186 6950.7711 90.2013 -81157.1809 397.6428 0.0000 0.0000 24583.1689 -36853.1617 312.4061 -61436.3305 -36678.9037 310.9673 166.8776 173.4114 350015.1823 18.0571 17.2301 PRESSURE: 47828000 250.817 -173.636 -341.958 -173.636 -86.1832 -43.7349 -341.958 -43.7349 -134.643 GPRESSURE: 47828000 279.16 93.7759 -351.168 -293.351 -105.809 -164.718 -122.954 9.43666 -118.605 PRESSAVG: 47828000 1.38137 -6.01814 -47.847 -6.01814 8.15833 -47.7759 -47.847 -47.7759 24.2697 GPRESSAVG: 47828000 -0.513956 -3.2249 -47.3187 -7.24834 10.1803 -47.1531 -47.0204 -50.2039 22.4431 TIMING: 47828000 CPU: 84755.9, 0.0092553/step Wall: 84755.9, 0.0092553/step, 5.58403 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47828000 1950.9881 10430.7923 6974.7932 79.4440 -81495.3602 789.7122 0.0000 0.0000 24590.9891 -36678.6413 312.5055 -61269.6304 -36503.4386 312.2179 9.9971 18.2487 351555.9818 11.2698 10.7031 LDB: ============= START OF LOAD BALANCING ============== 84759.3 LDB: ============== END OF LOAD BALANCING =============== 84759.3 LDB: =============== DONE WITH MIGRATION ================ 84759.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84759.7 LDB: Largest compute 238 load 0.042527 is 12.9% of average load 0.329139 LDB: Average compute 0.011216 is 3.4% of average load 0.329139 LDB: TIME 84759.7 LOAD: AVG 0.329139 MAX 0.351141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84759.7 LOAD: AVG 0.329139 MAX 0.351141 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84759.7 LOAD: AVG 0.329139 MAX 0.34672 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84759.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 84759.7 PRESSURE: 47828500 -136.685 230.249 -216.212 230.249 -346.869 23.1358 -216.212 23.1358 -414.959 GPRESSURE: 47828500 -62.3696 192.552 -145.311 -18.484 -237.13 13.2637 -111.685 -34.2278 -483.238 PRESSAVG: 47828500 65.5782 45.343 -49.6161 45.343 -46.9522 -30.7877 -49.6161 -30.7877 14.4075 GPRESSAVG: 47828500 66.1001 45.6398 -51.351 43.4869 -47.819 -32.1264 -50.2931 -28.4594 15.4035 TIMING: 47828500 CPU: 84760.6, 0.00923357/step Wall: 84760.6, 0.00923357/step, 5.56964 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47828500 1985.9374 10606.6349 6951.9255 84.8826 -81458.5136 497.9232 0.0000 0.0000 24270.3596 -37060.8504 308.4309 -61331.2100 -36874.5442 311.6823 -299.5042 -260.9126 350302.0073 11.0112 11.2282 PRESSURE: 47829000 -96.8052 59.9744 393.808 59.9744 -599.173 -41.9111 393.808 -41.9111 -40.0288 GPRESSURE: 47829000 -152.134 55.7653 532.663 206.52 -520.219 -178.457 267.686 -67.7174 -12.4419 PRESSAVG: 47829000 82.0689 -7.83893 0.565264 -7.83893 -62.859 27.1289 0.565264 27.1289 10.3015 GPRESSAVG: 47829000 82.2922 -8.76257 0.885842 -10.9991 -63.791 27.5596 -0.566229 26.2128 8.91309 TIMING: 47829000 CPU: 84765.2, 0.00930347/step Wall: 84765.2, 0.00930347/step, 5.61051 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47829000 1922.9613 10503.1063 6911.3753 86.4245 -81573.7311 610.5098 0.0000 0.0000 24373.5701 -37165.7836 309.7425 -61539.3538 -36980.7591 310.7163 -245.3358 -228.2650 350080.8197 9.8371 9.1381 PRESSURE: 47829500 -817.309 -67.4412 202.339 -67.4412 -251.42 -374.314 202.339 -374.314 -20.7703 GPRESSURE: 47829500 -873.808 8.52133 123.753 2.341 -160.815 -361.631 145.066 -349.213 -66.5832 PRESSAVG: 47829500 3.15855 -19.5403 -30.2096 -19.5403 6.2969 53.446 -30.2096 53.446 -10.6143 GPRESSAVG: 47829500 0.80245 -17.797 -29.3849 -18.677 8.61166 52.4588 -28.8186 51.3022 -10.6706 TIMING: 47829500 CPU: 84769.8, 0.00925008/step Wall: 84769.8, 0.00925008/step, 5.57703 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47829500 1957.5767 10559.4828 6917.4255 93.4172 -81661.7282 601.9954 0.0000 0.0000 24470.1406 -37061.6900 310.9697 -61531.8306 -36896.9273 310.1154 -363.1665 -367.0687 349746.8911 -0.3863 -0.4188 LDB: ============= START OF LOAD BALANCING ============== 84774.1 LDB: ============== END OF LOAD BALANCING =============== 84774.1 LDB: =============== DONE WITH MIGRATION ================ 84774.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84774.5 LDB: Largest compute 3084 load 0.045481 is 13.9% of average load 0.327975 LDB: Average compute 0.011219 is 3.4% of average load 0.327975 LDB: TIME 84774.5 LOAD: AVG 0.327975 MAX 0.35912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84774.5 LOAD: AVG 0.327975 MAX 0.35912 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84774.5 LOAD: AVG 0.327975 MAX 0.345392 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84774.5 LDB: =============== DONE WITH MIGRATION ================ 84774.5 Info: useSync: 1 useProxySync: 0 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 -71.3852 -155.484 -41.2267 -155.484 85.4684 129.047 -41.2267 129.047 -450.929 GPRESSURE: 47830000 107.296 -238.807 -157.27 -126.745 -30.125 51.0256 61.6689 129.089 -471.268 PRESSAVG: 47830000 -41.3555 13.8721 -9.32825 13.8721 20.8395 2.52262 -9.32825 2.52262 -25.3384 GPRESSAVG: 47830000 -41.7426 12.4464 -8.44792 14.6802 18.7476 0.638598 -8.60145 4.19797 -23.5148 TIMING: 47830000 CPU: 84774.6, 0.00943082/step Wall: 84774.6, 0.00943082/step, 5.68469 hours remaining, 3938.718750 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: 47830000 1915.9175 10679.4502 6906.4776 90.4911 -81299.8745 478.6197 0.0000 0.0000 24650.5299 -36578.3886 313.2621 -61228.9184 -36399.0681 311.6876 -145.6153 -131.3655 351234.5528 -15.2848 -15.5033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47830000 PRESSURE: 47830500 6.40794 -207.12 -353.706 -207.12 -166.477 60.9318 -353.706 60.9318 -542.617 GPRESSURE: 47830500 -5.81426 -165.961 -327.358 -74.8188 -89.6664 57.8577 -347.819 5.20541 -582.708 PRESSAVG: 47830500 15.8245 -38.6715 -9.7796 -38.6715 -17.7749 23.6647 -9.7796 23.6647 5.0273 GPRESSAVG: 47830500 15.0746 -38.7401 -9.80567 -38.917 -16.7987 23.0798 -9.77027 24.6315 4.78884 TIMING: 47830500 CPU: 84779.2, 0.00928487/step Wall: 84779.2, 0.00928487/step, 5.59542 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47830500 1888.8407 10619.8742 6992.6628 102.2373 -81125.9131 418.4694 0.0000 0.0000 24664.0057 -36439.8231 313.4334 -61103.8288 -36260.1546 312.5633 -234.2286 -226.0630 352830.5974 1.0257 1.0216 PRESSURE: 47831000 -355.98 198.466 -30.8259 198.466 -40.1636 -189.553 -30.8259 -189.553 -122.298 GPRESSURE: 47831000 -265.317 229.001 0.946829 70.5184 -81.9692 -108.615 -184.52 -119.814 -65.5494 PRESSAVG: 47831000 -10.9108 -4.94066 31.0998 -4.94066 -49.5025 -32.2983 31.0998 -32.2983 -4.04038 GPRESSAVG: 47831000 -12.8622 -3.94481 28.0266 -4.6242 -48.6858 -31.2836 30.5406 -33.5001 -3.17349 TIMING: 47831000 CPU: 84783.8, 0.00926998/step Wall: 84783.8, 0.00926998/step, 5.58516 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47831000 1912.1848 10582.9766 6872.0002 100.3512 -81168.1000 647.8871 0.0000 0.0000 24542.4331 -36510.2670 311.8884 -61052.7001 -36334.3981 312.5356 -172.8138 -137.6119 352590.8139 -21.4846 -21.5738 LDB: ============= START OF LOAD BALANCING ============== 84789.1 LDB: ============== END OF LOAD BALANCING =============== 84789.1 LDB: =============== DONE WITH MIGRATION ================ 84789.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84789.5 LDB: Largest compute 3083 load 0.044072 is 13.4% of average load 0.328051 LDB: Average compute 0.011182 is 3.4% of average load 0.328051 LDB: TIME 84789.5 LOAD: AVG 0.328051 MAX 0.350587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84789.5 LOAD: AVG 0.328051 MAX 0.350587 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84789.5 LOAD: AVG 0.328051 MAX 0.345884 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84789.5 LDB: =============== DONE WITH MIGRATION ================ 84789.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47831500 18.5309 236.207 -244.19 236.207 93.1192 199.138 -244.19 199.138 364.778 GPRESSURE: 47831500 88.7469 166.063 -233.483 305.208 33.1067 72.4734 -326.563 148.757 422.083 PRESSAVG: 47831500 1.02268 53.5277 2.27807 53.5277 -21.3534 8.442 2.27807 8.442 -0.164787 GPRESSAVG: 47831500 1.00032 55.6469 3.27509 51.1894 -20.536 8.55531 3.49808 10.6243 -0.859231 TIMING: 47831500 CPU: 84788.5, 0.00932049/step Wall: 84788.5, 0.00932049/step, 5.6143 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47831500 1886.1152 10438.7288 6924.9576 81.9684 -81539.9592 846.8984 0.0000 0.0000 24456.1000 -36905.1907 310.7913 -61361.2906 -36728.3467 309.7034 158.8092 181.3123 351110.2841 -6.8318 -6.7983 PRESSURE: 47832000 166.994 -36.411 -216.505 -36.411 -447.091 -265.243 -216.505 -265.243 -713.718 GPRESSURE: 47832000 298.515 94.7899 -194.873 -44.2431 -460.087 -198.091 -337.366 -276.489 -728.093 PRESSAVG: 47832000 15.8862 32.1309 24.4751 32.1309 17.7746 29.6225 24.4751 29.6225 21.4748 GPRESSAVG: 47832000 17.2996 30.519 23.7749 34.0718 16.7837 31.5382 23.8495 29.7545 21.1248 TIMING: 47832000 CPU: 84793.1, 0.00928379/step Wall: 84793.1, 0.00928379/step, 5.59091 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47832000 1924.4176 10351.4323 6970.3860 94.9490 -81490.0361 589.6616 0.0000 0.0000 24376.6053 -37182.5843 309.7811 -61559.1895 -37000.1649 310.1709 -331.2718 -296.5551 351032.5301 18.3785 18.4027 PRESSURE: 47832500 287.497 -327.895 -114.646 -327.895 422.71 132.16 -114.646 132.16 -353.412 GPRESSURE: 47832500 279.564 -140.022 67.0416 -323.568 469.065 -11.2892 -224.431 54.1275 -298.318 PRESSAVG: 47832500 29.2906 0.167748 26.3089 0.167748 2.57214 19.2507 26.3089 19.2507 18.8653 GPRESSAVG: 47832500 28.6767 -0.657963 26.2425 -1.74124 1.76418 19.0196 24.737 20.4284 17.3624 TIMING: 47832500 CPU: 84797.8, 0.00924028/step Wall: 84797.8, 0.00924028/step, 5.56342 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47832500 1914.4833 10434.7249 6938.0492 95.0186 -81427.3968 940.9160 0.0000 0.0000 24221.9701 -36882.2345 307.8159 -61104.2046 -36712.2631 309.5874 118.9321 150.1037 351817.6825 16.9093 15.9344 LDB: ============= START OF LOAD BALANCING ============== 84803.9 LDB: ============== END OF LOAD BALANCING =============== 84803.9 LDB: =============== DONE WITH MIGRATION ================ 84803.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84804.3 LDB: Largest compute 454 load 0.044242 is 13.5% of average load 0.328361 LDB: Average compute 0.011192 is 3.4% of average load 0.328361 LDB: TIME 84804.3 LOAD: AVG 0.328361 MAX 0.347715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84804.3 LOAD: AVG 0.328361 MAX 0.347715 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84804.3 LOAD: AVG 0.328361 MAX 0.345991 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84804.3 LDB: =============== DONE WITH MIGRATION ================ 84804.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47833000 -214.814 -221.746 -38.0205 -221.746 -222.549 -7.91714 -38.0205 -7.91714 61.2369 GPRESSURE: 47833000 -243.307 -378.057 177.739 9.45749 -138.487 -36.7145 -133.892 -35.6808 49.2128 PRESSAVG: 47833000 -3.04109 1.63496 16.3011 1.63496 -28.4017 28.2662 16.3011 28.2662 39.0675 GPRESSAVG: 47833000 -2.65522 2.02493 15.4642 2.55272 -26.8715 27.837 17.5331 26.6266 37.465 TIMING: 47833000 CPU: 84802.4, 0.00924744/step Wall: 84802.4, 0.00924744/step, 5.56645 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47833000 1972.5648 10494.4423 6894.3505 89.0177 -81123.9281 679.9103 0.0000 0.0000 24313.0100 -36680.6326 308.9729 -60993.6426 -36513.8049 311.2629 -125.3756 -110.8605 352423.8116 2.5415 2.6461 PRESSURE: 47833500 16.5526 395.058 -465.478 395.058 -121.809 193.463 -465.478 193.463 -304.276 GPRESSURE: 47833500 140.766 407.113 -315.893 213.85 -271.738 323.443 -409.406 182.288 -204.017 PRESSAVG: 47833500 40.2809 21.937 -41.77 21.937 -78.9376 -50.0267 -41.77 -50.0267 16.0095 GPRESSAVG: 47833500 40.244 23.6251 -42.3035 22.282 -79.3807 -49.1318 -41.7136 -50.1242 16.239 TIMING: 47833500 CPU: 84807, 0.00920843/step Wall: 84807, 0.00920843/step, 5.54168 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47833500 1975.7066 10634.6072 6896.7435 96.9547 -81755.8661 818.6735 0.0000 0.0000 24415.1897 -36917.9907 310.2714 -61333.1804 -36737.8176 311.4832 -136.5109 -111.6629 351144.6704 -7.5491 -7.6326 PRESSURE: 47834000 227.167 -401.567 7.45353 -401.567 -302.522 157.188 7.45353 157.188 193.694 GPRESSURE: 47834000 178.263 -311.343 -10.5443 -194.793 -256.083 136.611 -149.264 15.0157 348.496 PRESSAVG: 47834000 46.9376 12.25 -10.2994 12.25 -11.4873 19.1271 -10.2994 19.1271 15.7086 GPRESSAVG: 47834000 45.9891 10.2087 -8.80214 12.6682 -10.8594 18.4353 -11.726 19.8205 15.8884 TIMING: 47834000 CPU: 84811.6, 0.00923092/step Wall: 84811.6, 0.00923092/step, 5.55394 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47834000 1956.7997 10605.4051 6914.6678 87.4944 -81619.3526 712.1658 0.0000 0.0000 24433.9132 -36908.9066 310.5093 -61342.8198 -36733.2512 311.3113 39.4465 90.2251 351736.2405 17.0530 17.0060 PRESSURE: 47834500 460.305 -196.155 25.3869 -196.155 693.378 257.744 25.3869 257.744 -28.7843 GPRESSURE: 47834500 435.002 -212.535 122.617 -174.752 637.182 324.996 -190.738 148.887 113.961 PRESSAVG: 47834500 30.9096 -41.6413 -10.4358 -41.6413 -88.9638 28.956 -10.4358 28.956 14.7878 GPRESSAVG: 47834500 30.8719 -39.839 -10.8502 -43.7621 -89.0704 29.7938 -11.5812 29.9608 15.4367 TIMING: 47834500 CPU: 84816.2, 0.00922401/step Wall: 84816.2, 0.00922401/step, 5.5485 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47834500 1951.0679 10452.7348 6908.3695 97.9423 -81926.3991 1001.6726 0.0000 0.0000 24365.3034 -37149.3086 309.6374 -61514.6120 -36982.5269 310.3332 374.9663 395.3816 350026.8602 -14.4221 -14.2539 LDB: ============= START OF LOAD BALANCING ============== 84818.7 LDB: ============== END OF LOAD BALANCING =============== 84818.7 LDB: =============== DONE WITH MIGRATION ================ 84818.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84819 LDB: Largest compute 3083 load 0.044343 is 13.5% of average load 0.328837 LDB: Average compute 0.011223 is 3.4% of average load 0.328837 LDB: TIME 84819 LOAD: AVG 0.328837 MAX 0.357063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84819.1 LOAD: AVG 0.328837 MAX 0.357063 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84819.1 LOAD: AVG 0.328837 MAX 0.345927 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84819.1 LDB: =============== DONE WITH MIGRATION ================ 84819.1 Info: useSync: 1 useProxySync: 0 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 -405.025 168.012 -164.109 168.012 333.178 318.146 -164.109 318.146 304.549 GPRESSURE: 47835000 -324.433 -117.877 -160.77 -29.1222 310.994 213.438 -240.443 107.51 346.944 PRESSAVG: 47835000 10.8834 -7.03444 -31.463 -7.03444 -10.4843 25.3696 -31.463 25.3696 -5.07422 GPRESSAVG: 47835000 10.7069 -8.60634 -33.2222 -6.74532 -11.1816 24.7913 -32.4061 23.9807 -7.64141 TIMING: 47835000 CPU: 84820.8, 0.00927843/step Wall: 84820.8, 0.00927843/step, 5.57994 hours remaining, 3938.718750 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: 47835000 1902.2675 10348.9586 6907.1685 95.9008 -81816.7428 970.4041 0.0000 0.0000 24351.6024 -37240.4409 309.4633 -61592.0433 -37060.7405 309.2281 77.5672 111.1684 350282.7631 -1.5584 -2.7054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47835000 PRESSURE: 47835500 109.802 -28.5769 -61.2164 -28.5769 371.475 76.6477 -61.2164 76.6477 -72.1595 GPRESSURE: 47835500 163.323 -76.0602 23.0994 -105.328 335.583 96.6446 -112.238 58.7586 -58.0749 PRESSAVG: 47835500 -55.3066 18.1784 -62.1069 18.1784 46.6931 86.4233 -62.1069 86.4233 -8.52004 GPRESSAVG: 47835500 -53.7632 20.9679 -61.2175 16.9414 47.8847 86.5657 -60.0162 87.149 -9.84837 TIMING: 47835500 CPU: 84825.5, 0.00925549/step Wall: 84825.5, 0.00925549/step, 5.56486 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47835500 1842.3603 10382.0312 6947.8337 96.6943 -81705.3317 793.5918 0.0000 0.0000 24278.1044 -37364.7161 308.5293 -61642.8205 -37194.2929 308.3746 136.3726 146.9437 349697.7962 -5.7112 -5.2423 PRESSURE: 47836000 -396.64 89.196 139.559 89.196 -693.395 235.346 139.559 235.346 24.1905 GPRESSURE: 47836000 -454.68 -53.8676 195.117 117.287 -682.45 280.917 187.563 210.408 104.38 PRESSAVG: 47836000 -42.7159 -19.6957 -5.91096 -19.6957 38.7315 12.245 -5.91096 12.245 -0.0535757 GPRESSAVG: 47836000 -42.2685 -19.4425 -4.53212 -19.4698 38.8887 12.5034 -7.14531 12.1695 -0.108933 TIMING: 47836000 CPU: 84830.1, 0.0093191/step Wall: 84830.1, 0.0093191/step, 5.60181 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47836000 1897.6721 10657.4875 6967.2993 80.4159 -81428.5552 512.9818 0.0000 0.0000 24242.5949 -37070.1036 308.0781 -61312.6985 -36897.9523 309.4225 -355.2815 -344.2497 350325.7018 -1.3460 -1.1629 LDB: ============= START OF LOAD BALANCING ============== 84833.5 LDB: ============== END OF LOAD BALANCING =============== 84833.5 LDB: =============== DONE WITH MIGRATION ================ 84833.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84833.9 LDB: Largest compute 454 load 0.044872 is 13.6% of average load 0.329345 LDB: Average compute 0.011273 is 3.4% of average load 0.329345 LDB: TIME 84833.9 LOAD: AVG 0.329345 MAX 0.36422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84833.9 LOAD: AVG 0.329345 MAX 0.36422 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84833.9 LOAD: AVG 0.329345 MAX 0.347143 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84833.9 LDB: =============== DONE WITH MIGRATION ================ 84833.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47836500 216.459 162.679 -347.433 162.679 22.7493 351.075 -347.433 351.075 153.029 GPRESSURE: 47836500 229.542 147.345 -377.47 276.601 8.44418 415.068 -326.972 48.7217 240.735 PRESSAVG: 47836500 -18.0204 46.6417 -4.55448 46.6417 22.0582 12.1981 -4.55448 12.1981 15.9469 GPRESSAVG: 47836500 -17.8471 48.398 -5.22585 45.3326 21.5586 11.181 -5.98533 12.9767 16.2418 TIMING: 47836500 CPU: 84834.8, 0.00927395/step Wall: 84834.8, 0.00927395/step, 5.57339 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47836500 1948.3834 10509.8717 6883.4664 100.9049 -81453.1362 725.9432 0.0000 0.0000 24456.4452 -36828.1215 310.7957 -61284.5667 -36641.9323 310.3343 130.7457 159.5735 352868.6899 6.6616 6.6511 PRESSURE: 47837000 -129.573 45.6009 -246.317 45.6009 -91.5161 271.948 -246.317 271.948 -542.608 GPRESSURE: 47837000 -203.653 18.4195 -161.777 73.2837 -75.3937 84.6143 -228.498 338.612 -475.293 PRESSAVG: 47837000 5.89027 12.9645 -30.4349 12.9645 -48.0635 -13.4104 -30.4349 -13.4104 -8.46242 GPRESSAVG: 47837000 7.05711 11.3746 -31.4041 11.7646 -48.0259 -12.1054 -30.6989 -15.3536 -9.92512 TIMING: 47837000 CPU: 84839.4, 0.00918495/step Wall: 84839.4, 0.00918495/step, 5.51862 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47837000 1892.1679 10641.3631 6905.3233 93.8610 -81364.3790 580.5008 0.0000 0.0000 24541.2354 -36709.9274 311.8732 -61251.1628 -36541.8575 312.2588 -254.5655 -251.4467 350736.4831 -16.8785 -16.9646 PRESSURE: 47837500 -390.967 -160.447 -126.766 -160.447 -700.495 -231.24 -126.766 -231.24 177.564 GPRESSURE: 47837500 -330.612 -191.691 -126.586 -295.325 -584.037 -117.644 -118.848 -109.128 45.1903 PRESSAVG: 47837500 15.5039 17.9985 -13.755 17.9985 -55.4763 -32.9778 -13.755 -32.9778 -13.8072 GPRESSAVG: 47837500 16.0083 19.0053 -12.8021 19.205 -56.2669 -33.2967 -11.7023 -32.8588 -14.1336 TIMING: 47837500 CPU: 84844, 0.0092956/step Wall: 84844, 0.0092956/step, 5.58382 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47837500 1902.8170 10425.4164 6891.2861 83.2501 -81649.8538 752.9177 0.0000 0.0000 24655.4982 -36938.6683 313.3253 -61594.1665 -36763.2509 311.2538 -304.6329 -289.8197 350516.2040 -17.9265 -18.1307 LDB: ============= START OF LOAD BALANCING ============== 84848.4 LDB: ============== END OF LOAD BALANCING =============== 84848.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 84848.4 LDB: ============= START OF LOAD BALANCING ============== 84848.7 LDB: Largest compute 3084 load 0.044375 is 13.5% of average load 0.329752 LDB: Average compute 0.011239 is 3.4% of average load 0.329752 LDB: TIME 84848.7 LOAD: AVG 0.329752 MAX 0.360367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84848.7 LOAD: AVG 0.329752 MAX 0.360367 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84848.7 LOAD: AVG 0.329752 MAX 0.347329 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84848.7 LDB: =============== DONE WITH MIGRATION ================ 84848.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47838000 262.616 103.728 321.395 103.728 -133.479 177.63 321.395 177.63 -96.9443 GPRESSURE: 47838000 193.757 131.857 244.647 206.905 -31.124 70.413 440.161 335.041 -75.5961 PRESSAVG: 47838000 11.793 15.4388 4.34142 15.4388 1.53976 -37.2401 4.34142 -37.2401 -17.4785 GPRESSAVG: 47838000 12.2296 16.4236 1.48034 15.1906 1.96642 -36.4481 4.12106 -35.1939 -15.1988 TIMING: 47838000 CPU: 84848.7, 0.00942016/step Wall: 84848.7, 0.00942016/step, 5.65733 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47838000 1933.9132 10421.2233 6917.8380 96.6039 -81521.1883 713.2881 0.0000 0.0000 24481.6434 -36956.6785 311.1159 -61438.3219 -36777.2771 310.3130 10.7309 29.0123 350496.9327 -1.3819 -0.3343 PRESSURE: 47838500 389.501 412.008 113.305 412.008 172.048 353.287 113.305 353.287 157.563 GPRESSURE: 47838500 370.364 454.871 190.523 210.915 215.452 210.184 60.0607 424.699 189.538 PRESSAVG: 47838500 12.0495 -15.9469 27.5153 -15.9469 18.8011 41.3991 27.5153 41.3991 1.44297 GPRESSAVG: 47838500 12.1531 -15.8743 27.4161 -17.23 18.3001 38.7101 27.8504 41.0715 1.65485 TIMING: 47838500 CPU: 84853.4, 0.00931685/step Wall: 84853.4, 0.00931685/step, 5.59399 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47838500 1886.2570 10522.1981 6963.9713 81.4100 -81622.1097 744.9866 0.0000 0.0000 24570.5089 -36852.7777 312.2452 -61423.2867 -36673.9810 311.0916 239.7041 258.4516 349900.1861 10.7645 10.7027 PRESSURE: 47839000 311.059 -38.456 -192.593 -38.456 172.575 356.99 -192.593 356.99 511.925 GPRESSURE: 47839000 501.543 -152.247 -174.96 -123.484 123.914 330.837 -210.805 103.281 415.353 PRESSAVG: 47839000 -7.39211 -53.4478 -10.8677 -53.4478 -48.3086 -38.4393 -10.8677 -38.4393 -1.70298 GPRESSAVG: 47839000 -9.59808 -53.8606 -13.3898 -52.0133 -48.577 -37.7294 -10.3945 -38.7667 -0.742314 TIMING: 47839000 CPU: 84858, 0.00928449/step Wall: 84858, 0.00928448/step, 5.57327 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47839000 1910.7096 10413.8270 6932.0047 87.9480 -81785.9213 955.6222 0.0000 0.0000 24361.5476 -37124.2622 309.5897 -61485.8098 -36962.9276 310.2677 331.8527 346.9367 349147.1241 -19.1346 -19.6391 LDB: ============= START OF LOAD BALANCING ============== 84863.3 LDB: ============== END OF LOAD BALANCING =============== 84863.3 LDB: =============== DONE WITH MIGRATION ================ 84863.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84863.6 LDB: Largest compute 3084 load 0.044834 is 13.7% of average load 0.327385 LDB: Average compute 0.011246 is 3.4% of average load 0.327385 LDB: TIME 84863.6 LOAD: AVG 0.327385 MAX 0.354388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84863.7 LOAD: AVG 0.327385 MAX 0.354388 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84863.7 LOAD: AVG 0.327385 MAX 0.344731 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84863.7 LDB: =============== DONE WITH MIGRATION ================ 84863.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47839500 361.121 23.6239 -91.9942 23.6239 -421.047 211.452 -91.9942 211.452 210.798 GPRESSURE: 47839500 385.749 80.2069 -244.863 23.7117 -324.757 222.89 -195.975 187.989 163.366 PRESSAVG: 47839500 56.9399 -53.9445 30.7464 -53.9445 -0.949729 -17.4889 30.7464 -17.4889 -42.5886 GPRESSAVG: 47839500 57.4187 -52.1781 29.5418 -51.6228 -1.05891 -16.7193 31.3649 -17.094 -42.2206 TIMING: 47839500 CPU: 84862.7, 0.00930751/step Wall: 84862.7, 0.00930751/step, 5.5858 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47839500 1912.5133 10303.5452 6866.8404 99.1686 -81448.8103 761.2790 0.0000 0.0000 24380.8462 -37124.6175 309.8350 -61505.4637 -36951.8316 310.5806 50.2907 74.7858 350328.3040 4.4672 4.7131 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 -99.934 178.64 357.074 178.64 -52.6249 -289.417 357.074 -289.417 20.394 GPRESSURE: 47840000 -77.7108 300.957 381.554 194.419 120.827 -340.628 284.264 -339.611 -81.5252 PRESSAVG: 47840000 46.186 4.66566 -2.16675 4.66566 -35.345 -22.483 -2.16675 -22.483 25.2546 GPRESSAVG: 47840000 43.725 3.12596 -0.319571 8.1155 -34.6205 -22.5918 -3.9777 -24.0464 24.5953 TIMING: 47840000 CPU: 84867.3, 0.00929864/step Wall: 84867.3, 0.00929864/step, 5.57918 hours remaining, 3938.718750 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: 47840000 1886.4675 10466.6462 6957.9500 81.8796 -81374.6496 614.8905 0.0000 0.0000 24500.0997 -36866.7162 311.3505 -61366.8159 -36690.3262 310.2691 -44.0550 -12.8031 350648.7911 12.0319 11.2333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47840000 PRESSURE: 47840500 -374.271 204.924 -102.15 204.924 749.587 197.583 -102.15 197.583 150.944 GPRESSURE: 47840500 -198.415 129.285 -30.5271 13.011 536.802 151.126 -54.1642 76.4267 240.276 PRESSAVG: 47840500 -40.5656 -8.3763 42.7571 -8.3763 27.5207 57.0998 42.7571 57.0998 -31.8971 GPRESSAVG: 47840500 -38.0805 -7.29346 44.0565 -12.6963 28.0243 57.6407 45.2635 57.8414 -31.6558 TIMING: 47840500 CPU: 84872, 0.00930637/step Wall: 84872, 0.00930637/step, 5.58253 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47840500 1900.0101 10481.9137 6855.6500 83.0091 -81342.2665 541.3881 0.0000 0.0000 24458.8225 -37021.4731 310.8259 -61480.2955 -36840.3323 310.4814 175.4199 192.8875 351156.5496 -14.9806 -13.9040 LDB: ============= START OF LOAD BALANCING ============== 84878.1 LDB: ============== END OF LOAD BALANCING =============== 84878.1 LDB: =============== DONE WITH MIGRATION ================ 84878.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84878.5 LDB: Largest compute 3083 load 0.044487 is 13.5% of average load 0.328618 LDB: Average compute 0.011230 is 3.4% of average load 0.328618 LDB: TIME 84878.5 LOAD: AVG 0.328618 MAX 0.356349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84878.5 LOAD: AVG 0.328618 MAX 0.356349 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84878.5 LOAD: AVG 0.328618 MAX 0.346338 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84878.5 LDB: =============== DONE WITH MIGRATION ================ 84878.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47841000 126.283 -57.7682 362.506 -57.7682 -526.742 45.4404 362.506 45.4404 -110.455 GPRESSURE: 47841000 130.643 -154.704 385.443 -13.8709 -472.322 1.40382 304.85 91.4718 -88.8743 PRESSAVG: 47841000 -10.9245 22.4481 50.2318 22.4481 43.48 21.186 50.2318 21.186 -8.18942 GPRESSAVG: 47841000 -12.0795 20.697 49.3131 22.735 43.1238 20.7301 50.8311 21.0589 -8.13917 TIMING: 47841000 CPU: 84876.6, 0.00928559/step Wall: 84876.6, 0.00928559/step, 5.56877 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47841000 1966.2044 10365.4308 6901.7105 88.2745 -81450.0489 663.7274 0.0000 0.0000 24307.8031 -37156.8982 308.9067 -61464.7013 -36984.6993 309.7020 -170.3046 -143.5176 350965.1831 8.1220 7.6350 PRESSURE: 47841500 159.556 -185.384 127.942 -185.384 132.773 -71.5972 127.942 -71.5972 237.21 GPRESSURE: 47841500 240.122 164.323 -22.3883 -2.53764 91.9462 -232.431 356.38 -163.431 274.162 PRESSAVG: 47841500 6.19304 12.2792 48.7373 12.2792 -7.99501 -12.2182 48.7373 -12.2182 13.2793 GPRESSAVG: 47841500 7.16947 12.9629 47.921 12.1453 -8.97368 -12.031 47.4704 -12.5446 14.297 TIMING: 47841500 CPU: 84881.3, 0.009261/step Wall: 84881.3, 0.009261/step, 5.55274 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47841500 1858.7594 10421.6343 6889.7961 90.7400 -81496.1489 708.0948 0.0000 0.0000 24396.2757 -37130.8486 310.0310 -61527.1243 -36956.7765 309.8382 176.5128 202.0767 349825.4187 3.8258 4.1643 PRESSURE: 47842000 -97.1875 388.567 444.575 388.567 331.355 -300.316 444.575 -300.316 241.753 GPRESSURE: 47842000 -19.3716 428.787 558.674 330.916 391.884 -182.475 441.601 -345.344 226.901 PRESSAVG: 47842000 36.0817 -23.7617 21.8423 -23.7617 -30.0465 -50.5061 21.8423 -50.5061 -8.74002 GPRESSAVG: 47842000 36.3997 -21.9526 21.2733 -24.0975 -27.8487 -49.2022 23.9207 -49.6915 -8.69894 TIMING: 47842000 CPU: 84885.9, 0.00931319/step Wall: 84885.9, 0.00931319/step, 5.58274 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47842000 1936.3380 10499.7398 6916.5813 106.3148 -81197.8923 490.5692 0.0000 0.0000 24416.8761 -36831.4731 310.2928 -61248.3492 -36654.8915 309.6796 158.6404 199.8044 351142.1043 -0.9016 -0.0493 PRESSURE: 47842500 122.644 89.1716 -87.3645 89.1716 107.233 -259.146 -87.3645 -259.146 -115.083 GPRESSURE: 47842500 94.1372 35.5737 -91.793 47.5623 -9.54525 -303.439 20.4851 -208.332 91.7902 PRESSAVG: 47842500 67.6955 -54.7859 15.8675 -54.7859 -32.7206 -65.3178 15.8675 -65.3178 -1.27028 GPRESSAVG: 47842500 69.1551 -56.0262 15.4954 -52.3619 -33.6118 -67.2424 13.083 -66.3426 -2.04416 TIMING: 47842500 CPU: 84890.5, 0.00921025/step Wall: 84890.5, 0.00921024/step, 5.51975 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47842500 1891.2589 10496.1415 6898.5400 89.0641 -81601.1167 764.0459 0.0000 0.0000 24662.3610 -36799.7053 313.4125 -61462.0663 -36610.7608 311.3317 38.2646 58.7940 349863.6580 11.2349 11.1664 LDB: ============= START OF LOAD BALANCING ============== 84893 LDB: ============== END OF LOAD BALANCING =============== 84893 LDB: =============== DONE WITH MIGRATION ================ 84893 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84893.3 LDB: Largest compute 3083 load 0.046393 is 14.1% of average load 0.328724 LDB: Average compute 0.011225 is 3.4% of average load 0.328724 LDB: TIME 84893.4 LOAD: AVG 0.328724 MAX 0.356262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84893.4 LOAD: AVG 0.328724 MAX 0.356262 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84893.4 LOAD: AVG 0.328724 MAX 0.346538 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84893.4 LDB: =============== DONE WITH MIGRATION ================ 84893.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47843000 -14.0765 -338.776 174.336 -338.776 175.919 16.1394 174.336 16.1394 536.204 GPRESSURE: 47843000 177.018 -430.407 179.316 -184.337 -39.2526 41.3612 -56.9297 67.0187 459.241 PRESSAVG: 47843000 -9.89733 -13.3868 -35.3749 -13.3868 11.6353 -48.8123 -35.3749 -48.8123 -8.3796 GPRESSAVG: 47843000 -9.60695 -12.5695 -35.0197 -14.4791 11.6815 -50.0836 -35.8536 -49.3595 -8.55947 TIMING: 47843000 CPU: 84895.2, 0.0092751/step Wall: 84895.2, 0.0092751/step, 5.55733 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47843000 1856.5462 10577.7364 6878.9085 87.9593 -81374.8571 567.5543 0.0000 0.0000 24462.5074 -36943.6450 310.8727 -61406.1524 -36766.3026 310.6179 232.6822 199.0019 349385.4389 -2.2139 -2.1616 PRESSURE: 47843500 57.3153 -158.984 -41.8335 -158.984 295.802 302.441 -41.8335 302.441 -185.274 GPRESSURE: 47843500 121.486 -216.871 -109.038 54.7006 267.711 222.118 -135.093 246.585 -174.628 PRESSAVG: 47843500 28.9089 -67.8569 15.9876 -67.8569 -31.8421 -30.1439 15.9876 -30.1439 -7.46659 GPRESSAVG: 47843500 29.2318 -67.8508 14.5085 -68.6169 -32.6975 -30.206 17.1974 -29.9772 -7.89069 TIMING: 47843500 CPU: 84899.8, 0.00925076/step Wall: 84899.8, 0.00925076/step, 5.54146 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47843500 1865.9094 10305.8925 6878.0152 89.3875 -81477.0369 613.8348 0.0000 0.0000 24472.4611 -37251.5363 310.9992 -61723.9974 -37080.3149 309.9254 55.9475 71.5228 350369.4147 -3.4666 -3.7855 PRESSURE: 47844000 48.1349 161.331 -253.734 161.331 598.035 85.3213 -253.734 85.3213 -315.838 GPRESSURE: 47844000 65.2565 242.868 -259.927 207.998 526.394 -12.4921 -69.0629 32.5368 -227.231 PRESSAVG: 47844000 19.2949 -27.6131 40.785 -27.6131 7.81099 -45.3444 40.785 -45.3444 -0.08581 GPRESSAVG: 47844000 19.7948 -27.6637 40.3301 -26.21 8.19905 -45.6797 42.7768 -46.6342 0.278957 TIMING: 47844000 CPU: 84904.4, 0.00920972/step Wall: 84904.4, 0.00920972/step, 5.5156 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47844000 1879.4103 10353.6595 6868.4097 97.3518 -81023.5569 648.4229 0.0000 0.0000 24427.3222 -36748.9805 310.4256 -61176.3026 -36576.5824 310.2182 110.1108 121.4731 352070.5847 9.0067 9.4243 LDB: ============= START OF LOAD BALANCING ============== 84907.8 LDB: ============== END OF LOAD BALANCING =============== 84907.8 LDB: =============== DONE WITH MIGRATION ================ 84907.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84908.1 LDB: Largest compute 454 load 0.043966 is 13.4% of average load 0.328619 LDB: Average compute 0.011216 is 3.4% of average load 0.328619 LDB: TIME 84908.1 LOAD: AVG 0.328619 MAX 0.353537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84908.1 LOAD: AVG 0.328619 MAX 0.353537 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84908.1 LOAD: AVG 0.328619 MAX 0.34613 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84908.1 LDB: =============== DONE WITH MIGRATION ================ 84908.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47844500 -747.855 137.336 202.78 137.336 -353.187 -185.721 202.78 -185.721 -366.119 GPRESSURE: 47844500 -691.121 219.358 291.603 34.5124 -291.559 -97.2457 31.76 -30.1076 -420.441 PRESSAVG: 47844500 27.8251 -53.7457 -16.8422 -53.7457 -44.3575 8.31465 -16.8422 8.31465 -46.258 GPRESSAVG: 47844500 28.3359 -53.7993 -14.5628 -53.7493 -43.4737 7.75571 -17.4474 8.53335 -45.8628 TIMING: 47844500 CPU: 84909, 0.00923727/step Wall: 84909, 0.00923727/step, 5.53082 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47844500 1915.4551 10479.7336 6956.3189 89.3858 -81077.0009 282.6725 0.0000 0.0000 24471.6195 -36881.8155 310.9885 -61353.4350 -36691.3029 310.9623 -489.0535 -467.7068 350567.2685 -20.9301 -20.3335 PRESSURE: 47845000 -458.118 186.772 74.6341 186.772 258.049 310.416 74.6341 310.416 43.0043 GPRESSURE: 47845000 -154.22 257.007 87.6179 166.437 162.043 197.957 119.989 363.912 -47.4491 PRESSAVG: 47845000 7.05595 -57.1418 36.7682 -57.1418 24.3647 15.5518 36.7682 15.5518 8.84757 GPRESSAVG: 47845000 9.95048 -56.7915 33.9441 -57.1744 23.8683 16.6367 37.2406 14.4517 8.37939 TIMING: 47845000 CPU: 84913.7, 0.00935383/step Wall: 84913.7, 0.00935383/step, 5.59931 hours remaining, 3938.718750 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: 47845000 1900.7517 10565.4361 6935.9069 88.6997 -81346.3320 548.6792 0.0000 0.0000 24424.2945 -36882.5640 310.3871 -61306.8585 -36698.9522 311.5859 -52.3547 -13.2087 349780.2848 13.4227 14.0660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47845000 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: 47845500 466.768 242.504 -122.222 242.504 156.71 122.913 -122.222 122.913 452.732 GPRESSURE: 47845500 429.075 155.632 -176.751 154.384 275.447 143.394 104.008 10.1059 504.255 PRESSAVG: 47845500 34.4215 -8.31496 21.0785 -8.31496 -18.8199 44.5953 21.0785 44.5953 -6.95062 GPRESSAVG: 47845500 33.3917 -9.39362 19.6547 -9.98216 -18.7137 45.2083 21.6059 44.7381 -6.80473 TIMING: 47845500 CPU: 84918.3, 0.00929727/step Wall: 84918.3, 0.00929727/step, 5.56416 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47845500 1889.9811 10406.2698 6937.0502 79.6490 -81681.3702 784.4711 0.0000 0.0000 24529.7169 -37054.2321 311.7268 -61583.9491 -36876.5670 310.6258 358.7364 402.9256 351093.2745 2.8837 2.6244 LDB: ============= START OF LOAD BALANCING ============== 84922.6 LDB: ============== END OF LOAD BALANCING =============== 84922.6 LDB: =============== DONE WITH MIGRATION ================ 84922.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84923 LDB: Largest compute 454 load 0.046306 is 14.1% of average load 0.328565 LDB: Average compute 0.011187 is 3.4% of average load 0.328565 LDB: TIME 84923 LOAD: AVG 0.328565 MAX 0.354212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84923 LOAD: AVG 0.328565 MAX 0.354212 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84923 LOAD: AVG 0.328565 MAX 0.345786 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84923 LDB: =============== DONE WITH MIGRATION ================ 84923 Info: useSync: 1 useProxySync: 0 PRESSURE: 47846000 71.8135 175.105 235.131 175.105 178.785 -208.535 235.131 -208.535 7.26584 GPRESSURE: 47846000 26.6599 59.9498 42.0961 53.1504 190.987 -175.159 142.747 -203.881 30.1773 PRESSAVG: 47846000 33.6898 10.2391 -6.90551 10.2391 28.9523 -31.6848 -6.90551 -31.6848 -12.1234 GPRESSAVG: 47846000 33.9976 11.3284 -6.74067 10.1032 27.3846 -31.6891 -8.06499 -30.1566 -12.3543 TIMING: 47846000 CPU: 84922.9, 0.00923843/step Wall: 84922.9, 0.00923843/step, 5.52766 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47846000 1897.1616 10511.2208 6971.7532 117.1110 -81440.7684 656.7013 0.0000 0.0000 24212.5266 -37074.2939 307.6959 -61286.8205 -36893.0072 309.5990 85.9548 82.6082 350442.2464 16.8395 16.3426 PRESSURE: 47846500 -38.7771 -209.296 -44.0752 -209.296 -200.928 68.9231 -44.0752 68.9231 -45.3832 GPRESSURE: 47846500 -17.7928 -349.524 -49.9235 -264.66 -193.783 25.5431 144.834 75.8716 -38.4834 PRESSAVG: 47846500 11.1519 -2.83299 -16.8506 -2.83299 -2.75645 31.087 -16.8506 31.087 18.923 GPRESSAVG: 47846500 10.4326 -2.91143 -17.4052 -2.54889 -2.12862 30.5538 -18.692 30.2579 21.1848 TIMING: 47846500 CPU: 84927.6, 0.00924912/step Wall: 84927.6, 0.00924912/step, 5.53277 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47846500 1931.1101 10346.4869 6921.6396 89.7310 -81659.7678 788.5129 0.0000 0.0000 24400.0940 -37182.1934 310.0796 -61582.2874 -37003.1853 311.2429 -95.0293 -83.3532 351435.4693 9.1062 9.8296 PRESSURE: 47847000 125.759 27.3429 -37.431 27.3429 -208.422 512.543 -37.431 512.543 -169.218 GPRESSURE: 47847000 -65.243 -29.6929 -152.322 172.121 -57.5822 406.446 54.5228 416.271 -144.603 PRESSAVG: 47847000 20.6728 -15.1323 76.109 -15.1323 -50.9869 -4.29035 76.109 -4.29035 -5.5672 GPRESSAVG: 47847000 21.068 -17.5786 74.1285 -15.6971 -50.4391 -2.43195 75.6996 -3.93218 -5.18908 TIMING: 47847000 CPU: 84932.2, 0.00920939/step Wall: 84932.2, 0.00920939/step, 5.50773 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47847000 1929.2797 10510.8875 6901.4160 88.1274 -81571.0251 629.4092 0.0000 0.0000 24398.6859 -37113.2193 310.0617 -61511.9052 -36939.9583 310.4204 -83.9602 -89.1429 351282.0778 -11.9604 -11.5201 LDB: ============= START OF LOAD BALANCING ============== 84937.4 LDB: ============== END OF LOAD BALANCING =============== 84937.4 LDB: =============== DONE WITH MIGRATION ================ 84937.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84937.8 LDB: Largest compute 454 load 0.046374 is 14.1% of average load 0.329518 LDB: Average compute 0.011217 is 3.4% of average load 0.329518 LDB: TIME 84937.8 LOAD: AVG 0.329518 MAX 0.359539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84937.8 LOAD: AVG 0.329518 MAX 0.359539 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84937.8 LOAD: AVG 0.329518 MAX 0.347118 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84937.8 LDB: =============== DONE WITH MIGRATION ================ 84937.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47847500 365.012 -36.2525 331.123 -36.2525 54.2627 7.64916 331.123 7.64916 427.102 GPRESSURE: 47847500 371.674 -20.402 293.969 -28.8631 178.413 -161.461 156.425 72.4721 346.353 PRESSAVG: 47847500 17.1652 -66.6077 -70.3196 -66.6077 22.824 -22.1919 -70.3196 -22.1919 8.31413 GPRESSAVG: 47847500 18.7768 -64.7593 -67.8943 -68.2443 21.3096 -21.4697 -71.8106 -22.7706 10.479 TIMING: 47847500 CPU: 84936.8, 0.00924344/step Wall: 84936.8, 0.00924344/step, 5.52681 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47847500 1879.1998 10480.7509 6849.1219 92.0213 -81814.7757 832.1436 0.0000 0.0000 24309.2424 -37372.2959 308.9250 -61681.5383 -37197.9331 310.5665 282.1255 298.8133 350802.7340 16.1011 16.8551 PRESSURE: 47848000 288.444 155.771 93.4822 155.771 65.5379 -382.226 93.4822 -382.226 383.171 GPRESSURE: 47848000 280.905 255.485 205.706 195.041 86.425 -439.83 3.85446 -177.497 440.177 PRESSAVG: 47848000 5.12012 -24.3922 -32.2633 -24.3922 17.757 -47.2123 -32.2633 -47.2123 -1.82315 GPRESSAVG: 47848000 4.16933 -25.6287 -29.9674 -22.5843 15.9517 -47.6326 -33.1155 -45.6959 -0.745658 TIMING: 47848000 CPU: 84941.4, 0.00925987/step Wall: 84941.4, 0.00925987/step, 5.53534 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47848000 1913.9773 10455.9318 6887.7700 92.9633 -81435.7041 506.5796 0.0000 0.0000 24274.2170 -37304.2651 308.4799 -61578.4821 -37132.5825 309.2313 245.7175 269.1689 349401.0227 7.0180 6.4585 PRESSURE: 47848500 386.023 152.62 -438.937 152.62 182.86 98.5174 -438.937 98.5174 592.637 GPRESSURE: 47848500 214.949 68.8834 -237.212 29.5882 305.061 279.901 -452.034 37.4696 741.262 PRESSAVG: 47848500 4.41773 -36.602 1.85459 -36.602 1.97604 -46.7018 1.85459 -46.7018 19.3867 GPRESSAVG: 47848500 3.35209 -38.0927 0.146199 -35.54 1.54086 -44.7085 3.13783 -48.3506 18.1841 TIMING: 47848500 CPU: 84946.1, 0.00926181/step Wall: 84946.1, 0.00926181/step, 5.53522 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47848500 1924.9167 10480.5673 6821.1019 95.9979 -81641.1868 894.6705 0.0000 0.0000 24181.9819 -37241.9505 307.3078 -61423.9324 -37079.4875 308.9189 387.1733 420.4243 350901.9045 8.5935 7.6924 LDB: ============= START OF LOAD BALANCING ============== 84952.2 LDB: ============== END OF LOAD BALANCING =============== 84952.2 LDB: =============== DONE WITH MIGRATION ================ 84952.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84952.6 LDB: Largest compute 590 load 0.043644 is 13.3% of average load 0.328811 LDB: Average compute 0.011250 is 3.4% of average load 0.328811 LDB: TIME 84952.6 LOAD: AVG 0.328811 MAX 0.355684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84952.6 LOAD: AVG 0.328811 MAX 0.355684 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84952.6 LOAD: AVG 0.328811 MAX 0.346615 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84952.6 LDB: =============== DONE WITH MIGRATION ================ 84952.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47849000 96.0991 141.341 144.15 141.341 320.386 23.966 144.15 23.966 -476.846 GPRESSURE: 47849000 118.429 16.0736 74.5422 149.333 182.653 27.63 -8.71791 35.0966 -312.197 PRESSAVG: 47849000 56.3976 -47.133 -22.7545 -47.133 -7.24116 8.63639 -22.7545 8.63639 36.8357 GPRESSAVG: 47849000 58.8293 -49.4339 -21.7863 -45.9259 -9.22825 6.19485 -24.7943 9.26153 37.1663 TIMING: 47849000 CPU: 84950.7, 0.00929475/step Wall: 84950.7, 0.00929475/step, 5.55361 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47849000 1918.5484 10457.2536 6844.6172 101.8147 -81570.6915 592.6419 0.0000 0.0000 24314.0592 -37341.7565 308.9862 -61655.8157 -37167.1956 309.2601 -20.1201 -3.7050 349725.5640 28.6640 28.9225 PRESSURE: 47849500 -28.8215 -126.355 89.8704 -126.355 171.614 229.556 89.8704 229.556 -503.089 GPRESSURE: 47849500 -194.685 -122.847 122.528 -113.946 254.767 277.079 24.976 119.857 -328.409 PRESSAVG: 47849500 -51.5716 -47.4974 1.88512 -47.4974 9.90338 -70.4086 1.88512 -70.4086 4.42884 GPRESSAVG: 47849500 -50.5422 -47.0965 0.977896 -47.965 11.3234 -69.9059 2.20539 -68.1684 4.78304 TIMING: 47849500 CPU: 84955.3, 0.00928039/step Wall: 84955.3, 0.00928039/step, 5.54374 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47849500 1900.0416 10460.7673 6837.5063 82.2268 -81611.3484 719.2096 0.0000 0.0000 24248.1204 -37363.4764 308.1483 -61611.5968 -37193.1430 309.1808 -120.0988 -89.4427 349501.9538 -12.4131 -11.4786 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 -115.521 504.044 -165.019 504.044 310.201 -247.972 -165.019 -247.972 331.853 GPRESSURE: 47850000 113.905 486.813 -228.469 448.092 127.343 -84.357 -21.88 -334.56 282.728 PRESSAVG: 47850000 -43.7152 -22.1105 13.104 -22.1105 46.7954 6.61396 13.104 6.61396 8.77701 GPRESSAVG: 47850000 -44.4958 -22.6887 13.1678 -21.337 48.0922 5.97782 12.8948 7.03909 10.0458 TIMING: 47850000 CPU: 84960, 0.00921621/step Wall: 84960, 0.00921621/step, 5.50413 hours remaining, 3938.718750 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: 47850000 1876.1871 10398.7008 6847.1316 90.6087 -81474.8467 640.9379 0.0000 0.0000 24385.5255 -37235.7551 309.8944 -61621.2806 -37069.5349 310.1159 175.5109 174.6589 350017.8777 3.9524 4.5474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47850000 PRESSURE: 47850500 -88.87 -24.6722 -188.695 -24.6722 -92.5254 146.933 -188.695 146.933 -562.898 GPRESSURE: 47850500 -125.285 -130.638 -149.863 69.6769 -130.145 12.6564 -90.1081 117.912 -412.022 PRESSAVG: 47850500 -42.0407 -20.0147 12.9462 -20.0147 88.1985 4.54251 12.9462 4.54251 -6.55487 GPRESSAVG: 47850500 -40.7739 -19.1198 11.7047 -20.8153 87.0316 3.82141 13.3409 5.70176 -6.28407 TIMING: 47850500 CPU: 84964.6, 0.00925797/step Wall: 84964.6, 0.00925797/step, 5.52778 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47850500 1914.8655 10398.1081 6869.7961 90.4528 -81449.2275 755.1796 0.0000 0.0000 24374.3851 -37046.4403 309.7529 -61420.8255 -36872.0118 309.8239 -248.0979 -222.4839 350858.6753 13.2010 13.3245 LDB: ============= START OF LOAD BALANCING ============== 84967 LDB: ============== END OF LOAD BALANCING =============== 84967 LDB: =============== DONE WITH MIGRATION ================ 84967 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84967.4 LDB: Largest compute 454 load 0.043022 is 13.1% of average load 0.329463 LDB: Average compute 0.011228 is 3.4% of average load 0.329463 LDB: TIME 84967.4 LOAD: AVG 0.329463 MAX 0.358682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84967.4 LOAD: AVG 0.329463 MAX 0.358682 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84967.4 LOAD: AVG 0.329463 MAX 0.346641 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84967.4 LDB: =============== DONE WITH MIGRATION ================ 84967.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47851000 -451.646 -154.88 280.907 -154.88 -664.443 166.924 280.907 166.924 -196.417 GPRESSURE: 47851000 -661.133 -101.192 62.6389 34.8923 -522.918 284.965 230.697 177.976 -135.574 PRESSAVG: 47851000 16.974 -7.20617 -17.7714 -7.20617 1.02974 20.1159 -17.7714 20.1159 7.87719 GPRESSAVG: 47851000 15.8171 -8.65546 -17.9005 -6.69814 0.509684 22.0851 -16.0448 19.6958 7.75065 TIMING: 47851000 CPU: 84969.2, 0.009234/step Wall: 84969.2, 0.009234/step, 5.51219 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47851000 1890.0068 10652.3451 6887.3192 99.0869 -81520.5864 514.6579 0.0000 0.0000 24328.0667 -37149.1039 309.1642 -61477.1706 -36980.7961 310.0894 -437.5019 -439.8752 351670.3270 8.6270 8.0258 PRESSURE: 47851500 173.538 -85.0326 16.0412 -85.0326 -420.719 -85.1452 16.0412 -85.1452 -233.401 GPRESSURE: 47851500 193.899 -4.18477 -53.2719 -46.1476 -306.256 3.06855 219.052 -38.8549 -313.828 PRESSAVG: 47851500 -63.3736 -25.243 -28.8841 -25.243 14.0004 -35.5136 -28.8841 -35.5136 26.5031 GPRESSAVG: 47851500 -63.746 -25.5386 -28.9976 -27.2133 13.5634 -36.6319 -31.1377 -37.9092 26.1156 TIMING: 47851500 CPU: 84973.8, 0.00921107/step Wall: 84973.8, 0.00921107/step, 5.49722 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47851500 1931.5803 10306.2288 6904.8458 89.5738 -81503.0764 587.2783 0.0000 0.0000 24422.8500 -37260.7194 310.3688 -61683.5695 -37077.5943 309.7678 -160.1942 -142.0619 351555.7990 -7.6234 -8.0223 PRESSURE: 47852000 211.134 165.882 30.3678 165.882 127.629 -164.955 30.3678 -164.955 -0.408287 GPRESSURE: 47852000 167.093 155.847 116.377 107.254 138.88 -310.904 188.747 -27.9834 146.186 PRESSAVG: 47852000 -36.5512 3.82059 -56.3769 3.82059 33.6466 9.62985 -56.3769 9.62985 -30.5835 GPRESSAVG: 47852000 -35.788 3.63458 -54.833 2.5411 33.5617 10.9246 -56.4189 11.979 -31.1767 TIMING: 47852000 CPU: 84978.4, 0.00924492/step Wall: 84978.4, 0.00924492/step, 5.51614 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47852000 1941.1263 10372.6899 6842.7171 88.3123 -81439.8429 629.7215 0.0000 0.0000 24350.4575 -37214.8183 309.4488 -61565.2758 -37037.0287 309.7142 112.7850 150.7196 349232.0386 -11.1627 -11.1343 LDB: ============= START OF LOAD BALANCING ============== 84981.8 LDB: ============== END OF LOAD BALANCING =============== 84981.8 LDB: =============== DONE WITH MIGRATION ================ 84981.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84982.2 LDB: Largest compute 454 load 0.044129 is 13.4% of average load 0.329203 LDB: Average compute 0.011209 is 3.4% of average load 0.329203 LDB: TIME 84982.2 LOAD: AVG 0.329203 MAX 0.355161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84982.2 LOAD: AVG 0.329203 MAX 0.355161 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84982.2 LOAD: AVG 0.329203 MAX 0.346916 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84982.2 LDB: =============== DONE WITH MIGRATION ================ 84982.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47852500 580.289 -17.9595 -248.135 -17.9595 -324.343 117.043 -248.135 117.043 -127.45 GPRESSURE: 47852500 463.453 -44.3767 -324.317 89.211 -319.313 81.3684 23.0473 -16.5652 50.0291 PRESSAVG: 47852500 -56.0661 22.6316 -35.2325 22.6316 47.3488 16.2214 -35.2325 16.2214 9.67426 GPRESSAVG: 47852500 -57.1098 21.7195 -34.8215 22.2897 48.1717 14.7639 -33.907 14.0027 9.17336 TIMING: 47852500 CPU: 84983.1, 0.00928156/step Wall: 84983.1, 0.00928157/step, 5.53671 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47852500 1914.2309 10501.6645 6909.0750 95.1268 -81650.7669 655.7378 0.0000 0.0000 24568.8180 -37006.1140 312.2237 -61574.9320 -36831.4208 310.5033 42.8320 64.7230 350692.8630 0.3190 0.0784 PRESSURE: 47853000 124.774 43.6533 -149.553 43.6533 -147.948 331.243 -149.553 331.243 -221.141 GPRESSURE: 47853000 90.9976 -36.8872 7.88361 -43.3525 -168.987 504.867 -7.37493 181.798 -110.098 PRESSAVG: 47853000 -14.1923 -12.738 8.43817 -12.738 26.5897 34.5091 8.43817 34.5091 -13.0893 GPRESSAVG: 47853000 -13.2273 -14.1358 6.96155 -12.6975 28.2439 35.366 9.15712 35.6202 -12.9651 TIMING: 47853000 CPU: 84987.7, 0.00936288/step Wall: 84987.7, 0.00936288/step, 5.58392 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47853000 1864.4491 10447.2752 6858.7372 94.3535 -81597.5240 713.9294 0.0000 0.0000 24212.4477 -37406.3319 307.6949 -61618.7796 -37231.7078 309.8389 -81.4382 -62.6959 351247.0974 -0.2307 0.6838 PRESSURE: 47853500 62.5027 -374.985 -270.959 -374.985 605.231 166.003 -270.959 166.003 453.746 GPRESSURE: 47853500 201.507 -281.09 -411.682 -364.955 617.085 44.8352 -177.16 -6.92649 349.113 PRESSAVG: 47853500 24.7806 -37.0023 36.2434 -37.0023 -46.3166 -15.1493 36.2434 -15.1493 -37.261 GPRESSAVG: 47853500 25.5501 -37.8882 35.2583 -37.048 -47.363 -15.447 37.4172 -14.4333 -37.6119 TIMING: 47853500 CPU: 84992.4, 0.00937083/step Wall: 84992.4, 0.00937083/step, 5.58735 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47853500 1883.9219 10289.9771 6937.8045 82.5672 -81728.1074 921.7699 0.0000 0.0000 24294.0940 -37317.9728 308.7325 -61612.0668 -37132.5181 308.6222 373.8267 389.2350 349659.4199 -19.5990 -19.8083 LDB: ============= START OF LOAD BALANCING ============== 84996.8 LDB: ============== END OF LOAD BALANCING =============== 84996.8 LDB: =============== DONE WITH MIGRATION ================ 84996.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84997.1 LDB: Largest compute 3084 load 0.043115 is 13.1% of average load 0.329542 LDB: Average compute 0.011244 is 3.4% of average load 0.329542 LDB: TIME 84997.1 LOAD: AVG 0.329542 MAX 0.355357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.72 MB LDB: TIME 84997.1 LOAD: AVG 0.329542 MAX 0.355357 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: TIME 84997.1 LOAD: AVG 0.329542 MAX 0.347347 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.72 MB LDB: ============== END OF LOAD BALANCING =============== 84997.1 LDB: =============== DONE WITH MIGRATION ================ 84997.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47854000 -508.312 -33.2711 80.8154 -33.2711 529.627 -296.874 80.8154 -296.874 606.844 GPRESSURE: 47854000 -196.051 36.9268 9.20096 -117.589 384.676 -219.406 66.5551 -239.75 514.858 PRESSAVG: 47854000 -16.9001 -12.4448 -27.0434 -12.4448 2.74272 32.1908 -27.0434 32.1908 6.84607 GPRESSAVG: 47854000 -18.0833 -12.6467 -25.3336 -12.1002 4.24779 32.7376 -26.1033 31.9128 6.19684 TIMING: 47854000 CPU: 84997.1, 0.00929658/step Wall: 84997.1, 0.00929658/step, 5.54179 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47854000 1944.1264 10346.6153 6937.6697 83.9297 -81979.3769 936.0743 0.0000 0.0000 24519.5786 -37211.3829 311.5980 -61730.9615 -37034.1394 309.6119 209.3868 234.4943 349413.5286 -2.4371 -2.5462 PRESSURE: 47854500 -87.576 34.7147 219.174 34.7147 43.3756 -191.249 219.174 -191.249 -164.315 GPRESSURE: 47854500 -153.614 -29.2108 386.856 -81.5866 -24.4324 -190.649 69.4588 -128.812 -36.8592 PRESSAVG: 47854500 -4.07598 -21.3561 -45.236 -21.3561 29.8513 -39.4986 -45.236 -39.4986 10.9989 GPRESSAVG: 47854500 -7.01553 -22.9282 -46.1554 -22.3076 30.851 -39.2702 -45.7309 -39.2001 11.9755 TIMING: 47854500 CPU: 85001.7, 0.00925778/step Wall: 85001.7, 0.00925778/step, 5.51738 hours remaining, 3938.718750 MB of memory in use. ENERGY: 47854500 1968.7358 10397.1936 6948.3501 87.3217 -81675.0276 679.5510 0.0000 0.0000 24550.5609 -37043.3146 311.9917 -61593.8754 -36856.0198 310.8895 -69.5050 -71.6352 349129.9622 12.2581 11.9370 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 -663.542 24.2589 274.216 24.2589 -317.467 -455.036 274.216 -455.036 -344.7 GPRESSURE: 47855000 -659.828 79.4809 186.863 121.6 -245.547 -500.11 213.862 -499.469 -353.856 PRESSAVG: 47855000 -30.2618 13.3758 19.3087 13.3758 18.119 -9.17204 19.3087 -9.17204 2.47901 GPRESSAVG: 47855000 -30.8749 13.2832 18.3659 13.888 18.4288 -9.21744 19.7803 -9.61647 2.18175 TIMING: 47855000 CPU: 85006.4, 0.00928481/step Wall: 85006.4, 0.00928481/step, 5.5322 hours remaining, 3938.851562 MB of memory 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 1937.2861 10515.6007 6912.5873 94.2101 -81567.6293 570.5362 0.0000 0.0000 24617.8167 -36919.5922 312.8464 -61537.4090 -36741.7266 310.8120 -441.9031 -419.7438 351398.9926 -3.2213 -3.4214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47855000 LDB: ============= START OF LOAD BALANCING ============== 85011.6 LDB: ============== END OF LOAD BALANCING =============== 85011.6 LDB: =============== DONE WITH MIGRATION ================ 85011.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85012 LDB: Largest compute 454 load 0.047265 is 14.4% of average load 0.328733 LDB: Average compute 0.011248 is 3.4% of average load 0.328733 LDB: TIME 85012 LOAD: AVG 0.328733 MAX 0.349627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85012 LOAD: AVG 0.328733 MAX 0.349627 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85012 LOAD: AVG 0.328733 MAX 0.346567 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85012 LDB: =============== DONE WITH MIGRATION ================ 85012 Info: useSync: 1 useProxySync: 0 PRESSURE: 47855500 -29.1809 -216.591 59.3098 -216.591 -20.3198 401.196 59.3098 401.196 -211.916 GPRESSURE: 47855500 81.6512 19.8283 32.7614 47.9884 -153.176 356.235 120.652 436.867 -103.916 PRESSAVG: 47855500 -3.21985 -15.6035 36.398 -15.6035 40.1509 -32.6301 36.398 -32.6301 38.9316 GPRESSAVG: 47855500 -3.42893 -14.7437 37.3386 -15.1371 38.7661 -33.4876 36.1298 -32.8463 38.7601 TIMING: 47855500 CPU: 85011, 0.00939159/step Wall: 85011, 0.00939159/step, 5.59452 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47855500 1904.3009 10539.4227 6924.7756 99.6212 -81417.9515 712.9339 0.0000 0.0000 24504.9554 -36731.9419 311.4122 -61236.8973 -36556.3830 312.2093 -87.1388 -58.4804 350256.3650 25.2876 24.6991 PRESSURE: 47856000 -219.543 210.965 -189.369 210.965 -220.876 -366.896 -189.369 -366.896 -137.577 GPRESSURE: 47856000 -169.424 301.783 -314.663 302.647 -159.71 -230.351 -165.923 -161.51 -196.586 PRESSAVG: 47856000 20.9186 -59.7037 -48.9858 -59.7037 -28.9069 -16.7918 -48.9858 -16.7918 27.156 GPRESSAVG: 47856000 22.6567 -59.8032 -49.8936 -62.1572 -30.8187 -17.5464 -48.603 -14.959 27.0294 TIMING: 47856000 CPU: 85015.7, 0.00928689/step Wall: 85015.7, 0.00928689/step, 5.53086 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47856000 1935.3385 10562.5621 6911.5202 90.8405 -81366.2305 605.0861 0.0000 0.0000 24448.5437 -36812.3393 310.6953 -61260.8831 -36634.8322 312.4083 -192.6652 -175.2397 350899.8727 6.3892 6.2891 PRESSURE: 47856500 233.482 20.9338 -144.027 20.9338 152.409 285.191 -144.027 285.191 369.838 GPRESSURE: 47856500 304.465 40.1187 -189.45 85.5373 106.735 338.577 -351.418 29.3131 447.718 PRESSAVG: 47856500 77.9458 -19.0867 -36.2544 -19.0867 -57.5077 -25.8726 -36.2544 -25.8726 34.3324 GPRESSAVG: 47856500 78.5742 -21.0046 -36.1596 -20.3418 -56.2692 -23.9142 -35.6254 -28.2691 34.8047 TIMING: 47856500 CPU: 85020.3, 0.00927213/step Wall: 85020.3, 0.00927213/step, 5.52078 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47856500 1899.1934 10441.4193 6851.9866 88.7924 -81854.3522 757.3098 0.0000 0.0000 24344.2482 -37471.4025 309.3699 -61815.6507 -37288.5268 310.2974 251.9095 286.3063 348998.7764 18.2568 19.0366 LDB: ============= START OF LOAD BALANCING ============== 85026.5 LDB: ============== END OF LOAD BALANCING =============== 85026.5 LDB: =============== DONE WITH MIGRATION ================ 85026.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85026.9 LDB: Largest compute 1084 load 0.045232 is 13.7% of average load 0.329418 LDB: Average compute 0.011248 is 3.4% of average load 0.329418 LDB: TIME 85026.9 LOAD: AVG 0.329418 MAX 0.352249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85026.9 LOAD: AVG 0.329418 MAX 0.352249 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85026.9 LOAD: AVG 0.329418 MAX 0.347311 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85026.9 LDB: =============== DONE WITH MIGRATION ================ 85026.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47857000 258.539 -222.712 75.8049 -222.712 -809.766 340.782 75.8049 340.782 -141.735 GPRESSURE: 47857000 227.862 -226.426 175.769 -140.703 -622.961 215.246 87.6795 71.9252 -290.942 PRESSAVG: 47857000 108.962 -3.93165 -27.3614 -3.93165 -23.4553 -24.9138 -27.3614 -24.9138 19.7942 GPRESSAVG: 47857000 110.314 -2.23671 -26.8733 -2.77512 -23.9575 -25.186 -30.5235 -23.4536 19.5907 TIMING: 47857000 CPU: 85025, 0.00937199/step Wall: 85025, 0.009372/step, 5.57894 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47857000 1857.9890 10449.6225 6869.1329 73.1709 -81634.2809 551.6568 0.0000 0.0000 24362.4542 -37470.2545 309.6012 -61832.7087 -37292.8704 308.5854 -230.9876 -228.6804 349949.7197 35.1003 35.3158 PRESSURE: 47857500 -374.569 171.061 -26.2851 171.061 66.9686 8.54931 -26.2851 8.54931 -163.494 GPRESSURE: 47857500 -280.044 153.807 5.27216 -12.166 52.8209 51.847 -121.492 196.144 -192.493 PRESSAVG: 47857500 34.0273 -24.8702 -13.1103 -24.8702 -75.779 -61.288 -13.1103 -61.288 -3.21205 GPRESSAVG: 47857500 33.3699 -25.9345 -14.0295 -24.2493 -77.1705 -60.0682 -11.0257 -59.5259 -3.12192 TIMING: 47857500 CPU: 85029.7, 0.009352/step Wall: 85029.7, 0.009352/step, 5.56574 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47857500 1914.6103 10430.0265 6907.8111 87.4022 -81775.6553 710.9352 0.0000 0.0000 24394.2067 -37330.6634 310.0048 -61724.8701 -37147.5468 309.5507 -157.0318 -139.9054 350439.0278 -14.9879 -15.6408 PRESSURE: 47858000 1.53378 -130.465 164.226 -130.465 -305.244 113.2 164.226 113.2 -470.647 GPRESSURE: 47858000 110.119 -132.077 224.487 -169.682 -256.903 183.939 120.613 74.8576 -583.836 PRESSAVG: 47858000 28.7855 27.1274 -88.4916 27.1274 40.2517 -36.1677 -88.4916 -36.1677 3.21895 GPRESSAVG: 47858000 29.2729 26.0084 -88.0076 29.3931 39.8642 -33.883 -89.0391 -37.8189 2.77707 TIMING: 47858000 CPU: 85034.3, 0.00927727/step Wall: 85034.3, 0.00927727/step, 5.51997 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47858000 1942.1437 10363.4954 6943.7809 84.2686 -81470.6279 639.1363 0.0000 0.0000 24323.5968 -37174.2060 309.1074 -61497.8028 -36984.4654 309.4589 -258.1191 -243.5398 350617.6607 24.0854 23.9714 PRESSURE: 47858500 80.8427 139.995 64.3888 139.995 770.526 -168.47 64.3888 -168.47 303.086 GPRESSURE: 47858500 157.437 82.624 134.859 267.538 749.618 -103.598 -57.326 -1.76048 342.38 PRESSAVG: 47858500 74.1434 -3.33322 52.7747 -3.33322 -35.3539 59.1727 52.7747 59.1727 -5.29835 GPRESSAVG: 47858500 73.6814 -1.72211 54.3761 -3.75412 -33.0949 57.1246 50.6994 61.1988 -4.83283 TIMING: 47858500 CPU: 85039, 0.00929934/step Wall: 85039, 0.00929934/step, 5.53182 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47858500 1906.2239 10435.7440 6878.0755 84.9534 -81605.7938 923.6044 0.0000 0.0000 24565.4625 -36811.7301 312.1811 -61377.1926 -36629.1959 310.8054 384.8182 416.4785 349376.3200 11.1637 11.9179 LDB: ============= START OF LOAD BALANCING ============== 85041.4 LDB: ============== END OF LOAD BALANCING =============== 85041.4 LDB: =============== DONE WITH MIGRATION ================ 85041.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85041.8 LDB: Largest compute 3084 load 0.044237 is 13.4% of average load 0.329245 LDB: Average compute 0.011229 is 3.4% of average load 0.329245 LDB: TIME 85041.8 LOAD: AVG 0.329245 MAX 0.354526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85041.8 LOAD: AVG 0.329245 MAX 0.354526 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85041.8 LOAD: AVG 0.329245 MAX 0.347078 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85041.8 LDB: =============== DONE WITH MIGRATION ================ 85041.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47859000 223.177 -458.558 406.026 -458.558 410.403 -177.835 406.026 -177.835 8.26421 GPRESSURE: 47859000 280.284 -323.886 344.755 -316.038 379.08 -162.948 365.009 -14.936 -0.101058 PRESSAVG: 47859000 37.1864 -16.7059 4.86019 -16.7059 -39.7912 -47.2511 4.86019 -47.2511 -3.10459 GPRESSAVG: 47859000 34.4608 -17.3397 4.86475 -15.4287 -39.9371 -46.1844 4.41649 -48.5756 -4.36374 TIMING: 47859000 CPU: 85043.6, 0.00927278/step Wall: 85043.6, 0.00927278/step, 5.51473 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47859000 1925.7301 10477.3202 6987.7558 82.9560 -81580.0214 656.7858 0.0000 0.0000 24442.2507 -37007.2228 310.6153 -61449.4736 -36836.4446 309.9984 213.9481 219.7544 350384.3928 -1.9031 -3.2800 PRESSURE: 47859500 64.8703 189.811 212.678 189.811 226.456 -0.147345 212.678 -0.147345 -528.568 GPRESSURE: 47859500 143.525 97.6199 216.379 240.712 255.805 -104.819 101.926 -39.5201 -574.092 PRESSAVG: 47859500 0.404606 -39.993 -11.531 -39.993 7.51549 -28.2204 -11.531 -28.2204 24.4822 GPRESSAVG: 47859500 1.80889 -38.0919 -10.2531 -39.6741 5.33068 -26.8806 -11.527 -25.4273 25.9008 TIMING: 47859500 CPU: 85048.3, 0.00936078/step Wall: 85048.3, 0.00936078/step, 5.56576 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47859500 1985.1427 10450.4137 6883.9777 100.9442 -81753.0202 798.4472 0.0000 0.0000 24652.1826 -36881.9121 313.2831 -61534.0947 -36699.9732 310.5823 -79.0806 -58.2540 348786.5765 10.8008 11.0135 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 -2.4709 -32.55 -249.634 -32.55 -380.856 -38.9097 -249.634 -38.9097 -224.023 GPRESSURE: 47860000 -101.317 -49.8415 -209.157 29.4227 -301.623 15.4303 -54.7309 51.4845 -94.3863 PRESSAVG: 47860000 68.6841 33.8606 49.9593 33.8606 -68.0553 -16.7047 49.9593 -16.7047 0.778194 GPRESSAVG: 47860000 69.7787 32.6612 50.8631 33.2874 -67.9707 -18.0608 52.443 -17.2902 0.0650887 TIMING: 47860000 CPU: 85053, 0.00932804/step Wall: 85053, 0.00932804/step, 5.545 hours remaining, 3938.851562 MB of memory 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 1889.7570 10461.0565 6952.5766 88.9318 -81380.4597 600.6395 0.0000 0.0000 24288.3817 -37099.1165 308.6599 -61387.4982 -36914.2506 310.4382 -202.4500 -165.7754 350730.0227 0.4690 0.6244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47860000 LDB: ============= START OF LOAD BALANCING ============== 85056.4 LDB: ============== END OF LOAD BALANCING =============== 85056.4 LDB: =============== DONE WITH MIGRATION ================ 85056.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85056.7 LDB: Largest compute 3083 load 0.044238 is 13.5% of average load 0.328726 LDB: Average compute 0.011235 is 3.4% of average load 0.328726 LDB: TIME 85056.7 LOAD: AVG 0.328726 MAX 0.362765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85056.7 LOAD: AVG 0.328726 MAX 0.362765 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85056.7 LOAD: AVG 0.328726 MAX 0.346189 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85056.7 LDB: =============== DONE WITH MIGRATION ================ 85056.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47860500 366.669 338.163 106.375 338.163 317.95 -2.48923 106.375 -2.48923 153.586 GPRESSURE: 47860500 577.701 112.671 5.4253 157.514 320.281 14.1796 124.056 14.0225 -32.2615 PRESSAVG: 47860500 73.587 38.8987 -19.5753 38.8987 -2.36306 -26.537 -19.5753 -26.537 27.2586 GPRESSAVG: 47860500 74.4336 37.0615 -20.0606 40.0583 -4.4533 -25.5886 -19.3538 -25.3926 26.2256 TIMING: 47860500 CPU: 85057.6, 0.00932097/step Wall: 85057.6, 0.00932097/step, 5.5395 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47860500 1866.2582 10460.9347 6918.2066 92.2299 -81668.6325 741.9008 0.0000 0.0000 24452.9525 -37136.1498 310.7513 -61589.1023 -36953.9216 309.3204 279.4016 288.5734 350251.1714 32.8275 32.0686 PRESSURE: 47861000 -422.493 -205.238 -104.971 -205.238 -447.11 -63.4818 -104.971 -63.4818 -159.121 GPRESSURE: 47861000 -385.146 -317.52 -168.813 -225.832 -399.087 19.8497 -66.3389 -131.208 -229.784 PRESSAVG: 47861000 -11.6496 -11.0352 -40.9555 -11.0352 38.2284 27.2566 -40.9555 27.2566 -4.00641 GPRESSAVG: 47861000 -12.3726 -11.4201 -39.8783 -11.2675 37.5532 25.954 -39.2666 25.7704 -4.15848 TIMING: 47861000 CPU: 85062.2, 0.00924113/step Wall: 85062.2, 0.00924113/step, 5.49077 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47861000 1933.5775 10375.5562 6904.6195 76.9170 -81362.8026 574.0509 0.0000 0.0000 24453.5821 -37044.4993 310.7593 -61498.0814 -36863.4416 310.5056 -342.9082 -338.0059 351592.1435 7.5241 7.0074 PRESSURE: 47861500 135.041 59.3663 -435.144 59.3663 358.18 -119.559 -435.144 -119.559 -12.518 GPRESSURE: 47861500 131.608 -30.8568 -314.581 46.9482 416.061 -49.1416 -306.828 109.3 -96.5279 PRESSAVG: 47861500 -81.2703 14.4324 -71.7572 14.4324 39.5713 41.681 -71.7572 41.681 36.7479 GPRESSAVG: 47861500 -82.0923 15.8649 -72.231 13.5572 38.0531 41.2806 -69.9006 42.2749 37.2712 TIMING: 47861500 CPU: 85066.8, 0.00918507/step Wall: 85066.8, 0.00918507/step, 5.45619 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47861500 1856.5190 10520.8610 6872.0593 94.4893 -81700.4292 721.0083 0.0000 0.0000 24248.3515 -37387.1408 308.1512 -61635.4923 -37210.6782 310.0083 160.2345 150.3803 350553.3931 -1.6504 -2.2560 LDB: ============= START OF LOAD BALANCING ============== 85071.1 LDB: ============== END OF LOAD BALANCING =============== 85071.1 LDB: =============== DONE WITH MIGRATION ================ 85071.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85071.5 LDB: Largest compute 3083 load 0.045584 is 13.9% of average load 0.327621 LDB: Average compute 0.011207 is 3.4% of average load 0.327621 LDB: TIME 85071.5 LOAD: AVG 0.327621 MAX 0.364453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85071.5 LOAD: AVG 0.327621 MAX 0.364453 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85071.5 LOAD: AVG 0.327621 MAX 0.34407 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85071.5 LDB: =============== DONE WITH MIGRATION ================ 85071.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47862000 -4.05598 3.79763 -109.193 3.79763 -136.598 -60.4217 -109.193 -60.4217 -300.229 GPRESSURE: 47862000 89.8236 -118.938 -186.322 188.391 -116.995 8.88292 -142.916 168.93 -358.826 PRESSAVG: 47862000 -0.162461 -14.5388 31.5851 -14.5388 13.7706 11.0857 31.5851 11.0857 0.31253 GPRESSAVG: 47862000 1.22974 -14.5678 32.9001 -13.772 13.1548 10.6984 31.0227 10.2313 -0.805418 TIMING: 47862000 CPU: 85071.5, 0.00924813/step Wall: 85071.5, 0.00924813/step, 5.49236 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47862000 1871.8784 10471.8088 6935.9336 88.3570 -82032.5784 761.1992 0.0000 0.0000 24530.2269 -37373.1746 311.7333 -61903.4015 -37191.2709 309.0785 -146.9607 -128.6658 349641.0288 4.6402 4.5264 PRESSURE: 47862500 342.269 -260.412 -128.435 -260.412 383.722 243.805 -128.435 243.805 330.421 GPRESSURE: 47862500 338.097 -150.446 -157.886 -433.642 466.039 386.221 137.497 288.296 272.365 PRESSAVG: 47862500 43.9294 -45.9438 -7.069 -45.9438 -74.4852 10.4598 -7.069 10.4598 17.3595 GPRESSAVG: 47862500 42.9472 -45.1297 -4.9686 -44.0447 -72.8666 10.7719 -5.43077 8.12112 18.8146 TIMING: 47862500 CPU: 85076.1, 0.00923217/step Wall: 85076.1, 0.00923217/step, 5.4816 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47862500 1855.8890 10437.4910 6946.6119 103.7607 -82088.7101 929.1977 0.0000 0.0000 24320.6952 -37495.0645 309.0706 -61815.7597 -37323.4866 308.7340 352.1373 358.8335 350720.2679 -4.3988 -3.7016 PRESSURE: 47863000 356.249 50.6426 -173.847 50.6426 -17.7042 195.965 -173.847 195.965 -62.9662 GPRESSURE: 47863000 377.472 185.689 -123.541 -8.59662 61.8533 188.695 -142.723 177.437 -84.7484 PRESSAVG: 47863000 14.2296 -22.835 37.873 -22.835 36.3106 6.19285 37.873 6.19285 8.80434 GPRESSAVG: 47863000 15.3808 -23.4055 36.4719 -23.9332 37.7962 5.74781 38.4685 5.62536 7.12132 TIMING: 47863000 CPU: 85080.7, 0.0092181/step Wall: 85080.7, 0.0092181/step, 5.47197 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47863000 1930.8577 10523.9127 6951.4895 85.9218 -81836.9483 816.3027 0.0000 0.0000 24525.5098 -37002.9542 311.6734 -61528.4640 -36826.9672 309.9107 91.8596 118.1924 350192.2087 19.7815 20.0995 LDB: ============= START OF LOAD BALANCING ============== 85085.9 LDB: ============== END OF LOAD BALANCING =============== 85085.9 LDB: =============== DONE WITH MIGRATION ================ 85085.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85086.3 LDB: Largest compute 3084 load 0.041084 is 12.5% of average load 0.328251 LDB: Average compute 0.011183 is 3.4% of average load 0.328251 LDB: TIME 85086.3 LOAD: AVG 0.328251 MAX 0.351863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85086.3 LOAD: AVG 0.328251 MAX 0.351863 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85086.3 LOAD: AVG 0.328251 MAX 0.345867 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85086.3 LDB: =============== DONE WITH MIGRATION ================ 85086.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47863500 -382.157 -101.376 -176.383 -101.376 -342.983 513.247 -176.383 513.247 -512.195 GPRESSURE: 47863500 -343.008 -97.7013 -81.7751 -147.084 -302.248 300.401 -230.611 449.9 -512.058 PRESSAVG: 47863500 -21.9208 -35.5786 39.0984 -35.5786 -7.32384 -0.882472 39.0984 -0.882472 59.0912 GPRESSAVG: 47863500 -23.1009 -35.5916 40.6569 -35.8367 -10.4954 -1.42606 40.2969 -1.11344 58.788 TIMING: 47863500 CPU: 85085.3, 0.00923922/step Wall: 85085.3, 0.00923922/step, 5.48322 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47863500 1932.2105 10404.2540 6905.4012 82.0661 -81082.1860 458.1743 0.0000 0.0000 24148.6875 -37151.3923 306.8847 -61300.0798 -36966.5021 310.7280 -412.4450 -385.7713 352183.2808 9.9489 8.3972 PRESSURE: 47864000 138.063 -130.086 -317.844 -130.086 317.25 -4.79634 -317.844 -4.79634 282.817 GPRESSURE: 47864000 309.484 -69.4654 -213.752 -24.6144 311.66 -123.545 -162.148 34.6514 256.87 PRESSAVG: 47864000 -4.44808 -17.4337 -29.0393 -17.4337 -32.8128 10.5363 -29.0393 10.5363 0.531346 GPRESSAVG: 47864000 -4.16943 -16.6026 -28.8325 -17.4385 -32.6113 9.84675 -28.7654 9.94776 -0.0108038 TIMING: 47864000 CPU: 85089.9, 0.00923299/step Wall: 85089.9, 0.00923299/step, 5.47824 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47864000 1825.8261 10405.0345 6933.3927 99.1076 -81412.5702 555.7470 0.0000 0.0000 24354.6757 -37238.7865 309.5024 -61593.4622 -37054.9270 308.8583 246.0434 292.6715 349192.1926 -12.2432 -12.2638 PRESSURE: 47864500 -74.1871 -107.841 -388.428 -107.841 -178.574 178.654 -388.428 178.654 -556.307 GPRESSURE: 47864500 -158.568 -9.73668 -359.024 -82.165 -57.8954 151.976 -425.321 249.709 -547.834 PRESSAVG: 47864500 -83.3713 -0.652564 -39.3863 -0.652564 76.7536 -34.8132 -39.3863 -34.8132 23.741 GPRESSAVG: 47864500 -83.3852 0.51513 -39.8718 0.657293 76.6089 -35.3241 -41.0876 -33.585 25.1482 TIMING: 47864500 CPU: 85094.5, 0.00923507/step Wall: 85094.5, 0.00923507/step, 5.47819 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47864500 1897.6601 10502.0034 6948.3706 88.9925 -81491.2862 567.5219 0.0000 0.0000 24531.2967 -36955.4410 311.7469 -61486.7377 -36769.8163 310.6721 -269.6896 -254.7658 350124.4944 5.7078 6.1240 LDB: ============= START OF LOAD BALANCING ============== 85100.7 LDB: ============== END OF LOAD BALANCING =============== 85100.7 LDB: =============== DONE WITH MIGRATION ================ 85100.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85101 LDB: Largest compute 3084 load 0.044161 is 13.5% of average load 0.327932 LDB: Average compute 0.011169 is 3.4% of average load 0.327932 LDB: TIME 85101 LOAD: AVG 0.327932 MAX 0.359775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85101 LOAD: AVG 0.327932 MAX 0.359775 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85101 LOAD: AVG 0.327932 MAX 0.344627 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85101.1 LDB: =============== DONE WITH MIGRATION ================ 85101.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47865000 602.595 -145.183 343.473 -145.183 58.2051 -9.94044 343.473 -9.94044 414.88 GPRESSURE: 47865000 715.94 -235.246 502.813 -296.515 187.577 -117.152 213.959 85.114 296.727 PRESSAVG: 47865000 7.88854 3.31621 -39.8162 3.31621 9.05233 -26.3454 -39.8162 -26.3454 -6.52349 GPRESSAVG: 47865000 9.9125 3.42353 -39.9072 3.68833 9.76685 -24.3345 -39.2537 -25.2651 -6.13217 TIMING: 47865000 CPU: 85099.2, 0.00923917/step Wall: 85099.2, 0.00923917/step, 5.47934 hours remaining, 3938.851562 MB of memory 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 1900.0924 10591.2348 6911.9186 85.5781 -81589.7142 854.6265 0.0000 0.0000 24421.0435 -36825.2203 310.3458 -61246.2638 -36650.0929 311.1260 358.5602 400.0812 351694.3169 3.4725 4.5157 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 530.751 -296.515 -126.391 -296.515 383.693 263.932 -126.391 263.932 -100.153 GPRESSURE: 47865500 523.852 -98.648 38.2101 -148.347 386.483 240.414 -53.1548 174.226 -41.5867 PRESSAVG: 47865500 -62.3342 -40.5489 -19.8428 -40.5489 75.5582 31.9087 -19.8428 31.9087 42.0168 GPRESSAVG: 47865500 -63.3197 -40.8861 -22.2342 -41.2428 74.5982 33.0881 -19.3855 30.9941 43.2944 TIMING: 47865500 CPU: 85103.8, 0.0093247/step Wall: 85103.8, 0.0093247/step, 5.52877 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47865500 1879.4188 10434.9666 6886.9755 101.4679 -81443.4395 691.3292 0.0000 0.0000 24335.5446 -37113.7368 309.2593 -61449.2814 -36938.4468 310.1401 271.4300 289.5826 350096.1555 18.4136 18.1910 PRESSURE: 47866000 199.763 53.4828 -186.942 53.4828 -41.5002 212.482 -186.942 212.482 100.581 GPRESSURE: 47866000 241.109 -51.2546 -234.168 19.2546 30.6494 374.534 -235.712 116.823 50.5166 PRESSAVG: 47866000 -32.6146 -8.07789 -14.6161 -8.07789 14.8343 -6.17479 -14.6161 -6.17479 -1.75413 GPRESSAVG: 47866000 -31.8124 -9.31871 -13.9298 -7.55463 13.0944 -5.33223 -15.9648 -6.13584 -1.39944 TIMING: 47866000 CPU: 85108.4, 0.00918877/step Wall: 85108.4, 0.00918877/step, 5.4469 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47866000 1935.6475 10436.4823 6932.2605 94.5800 -81682.6710 894.6323 0.0000 0.0000 24263.0450 -37126.0234 308.3379 -61389.0684 -36955.3030 309.8192 86.2812 107.4251 351444.9094 -6.5115 -6.7058 PRESSURE: 47866500 336.304 -305.357 83.2318 -305.357 -120.649 12.5499 83.2318 12.5499 93.9994 GPRESSURE: 47866500 231.985 -463.162 35.9105 -299.288 22.3252 1.05839 231.506 17.575 79.5835 PRESSAVG: 47866500 29.3707 -19.7253 11.8033 -19.7253 -21.8437 -29.4592 11.8033 -29.4592 27.0704 GPRESSAVG: 47866500 29.0372 -19.2203 12.1712 -22.042 -21.6328 -31.261 12.3196 -29.921 27.6709 TIMING: 47866500 CPU: 85113, 0.00923049/step Wall: 85113, 0.00923049/step, 5.47035 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47866500 1919.5851 10512.8929 6906.9423 94.8129 -81492.3879 603.8280 0.0000 0.0000 24374.2030 -37080.1238 309.7505 -61454.3269 -36906.5735 310.0967 103.2181 111.2979 349206.8811 11.5325 11.6918 LDB: ============= START OF LOAD BALANCING ============== 85115.5 LDB: ============== END OF LOAD BALANCING =============== 85115.5 LDB: =============== DONE WITH MIGRATION ================ 85115.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85115.9 LDB: Largest compute 454 load 0.045135 is 13.7% of average load 0.330432 LDB: Average compute 0.011276 is 3.4% of average load 0.330432 LDB: TIME 85115.9 LOAD: AVG 0.330432 MAX 0.357807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85115.9 LOAD: AVG 0.330432 MAX 0.357807 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85115.9 LOAD: AVG 0.330432 MAX 0.348133 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85115.9 LDB: =============== DONE WITH MIGRATION ================ 85115.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47867000 -521.05 -131.904 34.7884 -131.904 -185.341 -136.15 34.7884 -136.15 -439.894 GPRESSURE: 47867000 -446.319 -125.281 -9.86962 -64.3034 -261.168 -170.125 50.8883 -131.246 -394.234 PRESSAVG: 47867000 18.8114 -23.7455 31.4781 -23.7455 -28.4499 -9.2234 31.4781 -9.2234 -20.9707 GPRESSAVG: 47867000 19.6124 -23.7089 32.2168 -23.8465 -30.3786 -9.85312 31.1235 -9.95847 -18.8806 TIMING: 47867000 CPU: 85117.7, 0.00926686/step Wall: 85117.7, 0.00926686/step, 5.49061 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47867000 1946.9147 10808.8789 6900.0933 90.3303 -81410.1045 580.9033 0.0000 0.0000 24230.9809 -36852.0031 307.9305 -61082.9840 -36682.7805 310.8465 -382.0951 -367.2401 349467.4249 -10.2031 -9.8823 PRESSURE: 47867500 29.4829 204.341 324.688 204.341 -115.48 81.9595 324.688 81.9595 524.292 GPRESSURE: 47867500 -41.9022 111.009 292.367 40.7431 143.242 5.39056 234.117 153.225 428.506 PRESSAVG: 47867500 -25.3646 -5.28634 45.5119 -5.28634 -3.78476 -19.6114 45.5119 -19.6114 -16.0834 GPRESSAVG: 47867500 -24.542 -4.5777 45.5235 -4.54613 -2.61988 -20.0616 46.2462 -17.2306 -17.5966 TIMING: 47867500 CPU: 85122.3, 0.00932176/step Wall: 85122.3, 0.00932176/step, 5.52185 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47867500 1895.7146 10572.8082 6891.4151 86.1961 -81382.4628 714.7521 0.0000 0.0000 24443.5464 -36778.0303 310.6318 -61221.5766 -36604.6100 310.4746 146.0982 176.6155 350881.4665 -15.0776 -14.9195 PRESSURE: 47868000 -523.155 400.135 -171.586 400.135 226.9 56.1296 -171.586 56.1296 -124.497 GPRESSURE: 47868000 -478.122 244.482 -135.946 204.153 273.168 -44.8623 -145.79 -25.9368 -151.179 PRESSAVG: 47868000 5.32586 -6.46945 21.9241 -6.46945 -35.8435 2.87249 21.9241 2.87249 -5.42371 GPRESSAVG: 47868000 4.17836 -10.045 21.2709 -8.14699 -37.5957 1.22525 22.0323 1.09791 -5.32252 TIMING: 47868000 CPU: 85127, 0.00937296/step Wall: 85127, 0.00937295/step, 5.55087 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47868000 1968.6565 10405.9106 6865.2078 99.2647 -81445.9033 552.2912 0.0000 0.0000 24500.7548 -37053.8176 311.3588 -61554.5724 -36871.2219 309.6928 -140.2505 -118.7109 350695.2280 -11.9805 -12.9133 LDB: ============= START OF LOAD BALANCING ============== 85130.4 LDB: ============== END OF LOAD BALANCING =============== 85130.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85130.4 LDB: ============= START OF LOAD BALANCING ============== 85130.8 LDB: Largest compute 454 load 0.046514 is 14.1% of average load 0.329213 LDB: Average compute 0.011257 is 3.4% of average load 0.329213 LDB: TIME 85130.8 LOAD: AVG 0.329213 MAX 0.357471 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85130.8 LOAD: AVG 0.329213 MAX 0.357471 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85130.8 LOAD: AVG 0.329213 MAX 0.346725 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85130.8 LDB: =============== DONE WITH MIGRATION ================ 85130.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47868500 -512.15 -28.2231 -123.815 -28.2231 -214.964 -55.0879 -123.815 -55.0879 -481.845 GPRESSURE: 47868500 -432.511 6.12061 -224.23 -196.667 -211.364 149.928 117.471 -2.56879 -469.502 PRESSAVG: 47868500 6.5692 -25.5029 3.38725 -25.5029 15.413 17.9891 3.38725 17.9891 13.9396 GPRESSAVG: 47868500 5.80971 -24.0768 3.21303 -24.5326 16.0844 19.855 4.51704 17.8314 13.227 TIMING: 47868500 CPU: 85131.7, 0.00932008/step Wall: 85131.7, 0.00932009/step, 5.51827 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47868500 1940.2500 10432.1632 6920.2566 92.1981 -81484.3236 666.1456 0.0000 0.0000 24309.7136 -37123.5965 308.9310 -61433.3101 -36958.2650 309.8506 -402.9863 -371.1257 350442.7676 11.9739 11.7070 PRESSURE: 47869000 -162.852 -48.5305 -117.538 -48.5305 -178.399 120.921 -117.538 120.921 306.569 GPRESSURE: 47869000 -100.771 60.9431 -101.866 39.0425 -25.7533 8.23853 -207.916 213.73 145.276 PRESSAVG: 47869000 43.0707 -23.2116 -24.3754 -23.2116 -0.203093 -27.6419 -24.3754 -27.6419 -27.0043 GPRESSAVG: 47869000 42.9056 -23.6037 -23.4957 -22.2796 -0.0170536 -28.9882 -24.1789 -25.6648 -25.9082 TIMING: 47869000 CPU: 85136.3, 0.00923718/step Wall: 85136.3, 0.00923718/step, 5.4679 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47869000 1868.1273 10547.8476 6844.1805 103.7289 -81743.9806 739.0204 0.0000 0.0000 24372.6297 -37268.4462 309.7306 -61641.0760 -37095.8814 309.6193 -11.5608 6.2508 349842.5853 5.2878 5.6601 PRESSURE: 47869500 288.416 -29.4609 -17.4577 -29.4609 35.2841 -83.9911 -17.4577 -83.9911 212.194 GPRESSURE: 47869500 375.348 128.028 24.546 5.37566 -36.7501 -108.233 -77.4455 -33.4095 286.489 PRESSAVG: 47869500 78.1785 -14.0662 -5.07657 -14.0662 -70.1157 -37.0265 -5.07657 -37.0265 -5.7467 GPRESSAVG: 47869500 76.6546 -14.9218 -5.79371 -13.3434 -69.9943 -34.5576 -5.31874 -37.1573 -5.66874 TIMING: 47869500 CPU: 85140.9, 0.00926416/step Wall: 85140.9, 0.00926416/step, 5.48258 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47869500 1949.8687 10410.1562 6861.3595 96.6907 -81554.5532 682.1197 0.0000 0.0000 24551.3363 -37003.0222 312.0016 -61554.3585 -36827.8673 310.3787 178.6313 208.3621 349528.9714 0.7720 0.3305 LDB: ============= START OF LOAD BALANCING ============== 85145.2 LDB: ============== END OF LOAD BALANCING =============== 85145.2 LDB: =============== DONE WITH MIGRATION ================ 85145.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85145.6 LDB: Largest compute 3084 load 0.045641 is 13.9% of average load 0.327978 LDB: Average compute 0.011239 is 3.4% of average load 0.327978 LDB: TIME 85145.6 LOAD: AVG 0.327978 MAX 0.351494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85145.6 LOAD: AVG 0.327978 MAX 0.351494 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85145.6 LOAD: AVG 0.327978 MAX 0.345589 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85145.6 LDB: =============== DONE WITH MIGRATION ================ 85145.6 Info: useSync: 1 useProxySync: 0 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 -277.552 -202.955 289.991 -202.955 -176.774 65.6327 289.991 65.6327 243.55 GPRESSURE: 47870000 -179.305 7.63552 147.345 -393.633 -172.009 132.139 328.674 -57.8312 180.882 PRESSAVG: 47870000 44.1827 30.9392 13.531 30.9392 4.54521 -44.1676 13.531 -44.1676 11.3773 GPRESSAVG: 47870000 44.3926 31.5365 13.5225 29.8639 4.11774 -44.8113 12.4167 -44.286 12.8355 TIMING: 47870000 CPU: 85145.6, 0.00930649/step Wall: 85145.6, 0.00930649/step, 5.50634 hours remaining, 3938.851562 MB of memory 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 1921.7908 10477.1717 6866.0046 97.4030 -81828.0969 845.6150 0.0000 0.0000 24690.8822 -36929.2295 313.7749 -61620.1117 -36745.2176 311.5597 -70.2587 -56.8107 350136.7379 20.0351 20.4486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47870000 PRESSURE: 47870500 -395.945 -128.17 -261.605 -128.17 -40.5458 -248.792 -261.605 -248.792 -295.302 GPRESSURE: 47870500 -256.594 -190.187 -287.598 -57.5594 -85.7687 -412.031 33.637 -245.008 -350.775 PRESSAVG: 47870500 36.4799 -2.54995 -5.35966 -2.54995 48.3513 19.621 -5.35966 19.621 8.25224 GPRESSAVG: 47870500 36.1218 -3.52528 -5.51271 -0.82236 48.3904 18.6181 -3.22936 21.3579 8.76706 TIMING: 47870500 CPU: 85150.2, 0.00924439/step Wall: 85150.2, 0.00924439/step, 5.46831 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47870500 1911.4542 10527.9180 6909.9672 73.9129 -81509.8067 485.8775 0.0000 0.0000 24379.6435 -37221.0334 309.8197 -61600.6769 -37048.0121 311.1213 -243.9308 -231.0461 349307.9698 31.0278 31.0931 PRESSURE: 47871000 229.181 134.942 -57.9109 134.942 847.277 136.072 -57.9109 136.072 303.62 GPRESSURE: 47871000 339.015 276.969 -146.083 23.5299 757.622 265.384 -8.31649 -46.0385 335.476 PRESSAVG: 47871000 13.2854 12.2576 6.26045 12.2576 21.614 -9.56528 6.26045 -9.56528 29.791 GPRESSAVG: 47871000 12.7232 12.3018 5.58181 13.314 21.8531 -8.01795 6.51217 -10.0962 31.464 TIMING: 47871000 CPU: 85154.8, 0.00924291/step Wall: 85154.8, 0.00924291/step, 5.46615 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47871000 1884.1965 10436.1238 6931.1407 92.9634 -81290.0922 415.4274 0.0000 0.0000 24134.1345 -37396.1058 306.6997 -61530.2403 -37234.1062 309.7356 460.0261 477.3709 348177.0615 21.5635 22.0134 LDB: ============= START OF LOAD BALANCING ============== 85160 LDB: ============== END OF LOAD BALANCING =============== 85160 LDB: =============== DONE WITH MIGRATION ================ 85160 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85160.4 LDB: Largest compute 454 load 0.046877 is 14.2% of average load 0.330076 LDB: Average compute 0.011221 is 3.4% of average load 0.330076 LDB: TIME 85160.4 LOAD: AVG 0.330076 MAX 0.365118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85160.4 LOAD: AVG 0.330076 MAX 0.365118 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85160.4 LOAD: AVG 0.330076 MAX 0.347127 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85160.4 LDB: =============== DONE WITH MIGRATION ================ 85160.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47871500 35.5863 3.80252 271.331 3.80252 -70.9765 -77.6911 271.331 -77.6911 260.539 GPRESSURE: 47871500 38.267 74.7597 174.143 95.8827 25.6633 -194.238 18.3844 59.0529 248.658 PRESSAVG: 47871500 -25.1709 -16.2968 -24.8928 -16.2968 45.3704 84.3691 -24.8928 84.3691 -6.57313 GPRESSAVG: 47871500 -25.652 -16.1732 -27.0467 -14.9492 45.0473 81.928 -27.1348 86.656 -6.91463 TIMING: 47871500 CPU: 85159.5, 0.00927293/step Wall: 85159.5, 0.00927293/step, 5.48262 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47871500 1876.4571 10434.0914 6935.8546 85.3140 -81527.9910 627.8622 0.0000 0.0000 24265.3413 -37303.0704 308.3671 -61568.4116 -37118.5941 308.6352 75.0496 104.1962 350546.6967 4.5421 4.1602 PRESSURE: 47872000 -542.596 -4.74751 111.618 -4.74751 -139.623 136.742 111.618 136.742 431.961 GPRESSURE: 47872000 -537.572 -91.398 300.841 82.7158 83.3942 134.798 -46.1304 217.029 295.443 PRESSAVG: 47872000 -17.7392 -8.24152 7.64311 -8.24152 23.3005 -5.21555 7.64311 -5.21555 26.1789 GPRESSAVG: 47872000 -17.751 -7.20886 9.36265 -8.06814 22.8567 -4.06966 7.52636 -5.24117 27.4843 TIMING: 47872000 CPU: 85164.1, 0.00924476/step Wall: 85164.1, 0.00924476/step, 5.46468 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47872000 1912.5235 10410.7478 6945.4333 95.4793 -81636.0643 636.2592 0.0000 0.0000 24384.1073 -37251.5138 309.8764 -61635.6212 -37070.9212 310.0076 -83.4192 -52.9117 350302.8322 10.5800 10.8633 PRESSURE: 47872500 -0.883007 374.871 -258.405 374.871 274.241 161.994 -258.405 161.994 47.857 GPRESSURE: 47872500 -70.9377 444.927 -376.449 280.464 401.511 208.367 -278.078 96.7024 59.5723 PRESSAVG: 47872500 -71.8223 -36.0562 15.6477 -36.0562 9.28512 79.0034 15.6477 79.0034 -13.4743 GPRESSAVG: 47872500 -72.1663 -35.8312 15.5235 -35.283 10.3067 76.921 16.0402 78.5135 -13.8866 TIMING: 47872500 CPU: 85168.7, 0.00922361/step Wall: 85168.7, 0.00922361/step, 5.4509 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47872500 1908.5247 10521.8431 6914.1044 87.2565 -81468.0652 650.7336 0.0000 0.0000 24553.4619 -36832.1409 312.0286 -61385.6028 -36648.6315 310.2526 107.0718 130.0485 350438.0065 -25.3371 -25.2487 LDB: ============= START OF LOAD BALANCING ============== 85174.9 LDB: ============== END OF LOAD BALANCING =============== 85174.9 LDB: =============== DONE WITH MIGRATION ================ 85174.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85175.2 LDB: Largest compute 454 load 0.043832 is 13.3% of average load 0.330623 LDB: Average compute 0.011268 is 3.4% of average load 0.330623 LDB: TIME 85175.3 LOAD: AVG 0.330623 MAX 0.351685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85175.3 LOAD: AVG 0.330623 MAX 0.351685 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85175.3 LOAD: AVG 0.330623 MAX 0.348324 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85175.3 LDB: =============== DONE WITH MIGRATION ================ 85175.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47873000 83.8388 47.5339 29.1554 47.5339 105.895 -105.249 29.1554 -105.249 -161.694 GPRESSURE: 47873000 145.576 -1.89019 22.2112 76.3664 101.099 -83.3009 78.9484 -14.3834 -186.15 PRESSAVG: 47873000 -57.2485 2.07223 22.5893 2.07223 15.0656 72.9205 22.5893 72.9205 12.6644 GPRESSAVG: 47873000 -56.0794 1.69914 24.1339 2.56457 16.4683 73.8177 23.136 72.5757 13.2303 TIMING: 47873000 CPU: 85173.4, 0.00933833/step Wall: 85173.4, 0.00933833/step, 5.5174 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47873000 1927.6716 10663.2913 6897.0991 89.3178 -81196.1615 483.1159 0.0000 0.0000 24329.6529 -36806.0130 309.1844 -61135.6659 -36636.0531 311.7449 9.3466 20.1753 350051.5798 -9.8395 -8.7936 PRESSURE: 47873500 -350.418 -100.811 143.87 -100.811 453.27 228.841 143.87 228.841 555.477 GPRESSURE: 47873500 -247.695 -215.434 48.8586 6.67677 458.905 114.933 373.975 281.788 566.506 PRESSAVG: 47873500 11.155 13.8447 -1.00196 13.8447 10.5422 13.0316 -1.00196 13.0316 -4.1908 GPRESSAVG: 47873500 10.185 12.8128 -1.98826 12.5524 11.4631 12.3833 -0.00108662 12.1486 -4.64491 TIMING: 47873500 CPU: 85178, 0.00924428/step Wall: 85178, 0.00924428/step, 5.46055 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47873500 1944.0670 10533.9670 6864.2854 74.1636 -81363.2910 574.2231 0.0000 0.0000 24381.9145 -36990.6704 309.8485 -61372.5849 -36819.6185 311.2958 219.4431 259.2384 349594.7006 5.8354 5.6677 PRESSURE: 47874000 115.509 376.175 -152.692 376.175 -413.417 1.70768 -152.692 1.70768 -85.0731 GPRESSURE: 47874000 89.3679 278.822 -201.331 312.47 -414.781 -154.921 -188.23 -11.1963 24.859 PRESSAVG: 47874000 60.921 49.3693 -11.0168 49.3693 -29.2202 -39.3502 -11.0168 -39.3502 28.8425 GPRESSAVG: 47874000 61.5315 49.7702 -11.4776 47.7968 -30.6864 -38.9539 -12.819 -36.6821 29.1575 TIMING: 47874000 CPU: 85182.6, 0.00925173/step Wall: 85182.6, 0.00925172/step, 5.46366 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47874000 1950.4271 10402.1879 6925.2087 97.8775 -81466.8213 589.6537 0.0000 0.0000 24377.9245 -37123.5420 309.7978 -61501.4665 -36945.5158 309.9483 -127.6601 -100.1846 350337.7760 20.1811 20.0009 PRESSURE: 47874500 601.109 -77.8092 28.7601 -77.8092 83.8236 147.111 28.7601 147.111 -295.976 GPRESSURE: 47874500 479.85 7.00068 -55.927 -94.6841 174.928 119.927 30.8997 147.689 -245.065 PRESSAVG: 47874500 17.751 31.9912 -0.0513028 31.9912 -17.9233 10.6456 -0.0513027 10.6456 18.264 GPRESSAVG: 47874500 17.8958 31.0527 0.467057 32.0494 -16.891 9.86287 -1.64977 10.9217 17.4312 TIMING: 47874500 CPU: 85187.2, 0.00923806/step Wall: 85187.2, 0.00923806/step, 5.4543 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47874500 1804.1265 10443.2308 6939.9010 102.3175 -81574.6734 708.7283 0.0000 0.0000 24466.5923 -37109.7770 310.9246 -61576.3693 -36926.5342 310.3246 129.6523 136.5714 350316.2947 6.0306 6.1453 LDB: ============= START OF LOAD BALANCING ============== 85189.7 LDB: ============== END OF LOAD BALANCING =============== 85189.7 LDB: =============== DONE WITH MIGRATION ================ 85189.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85190.1 LDB: Largest compute 732 load 0.043148 is 13.1% of average load 0.328983 LDB: Average compute 0.011216 is 3.4% of average load 0.328983 LDB: TIME 85190.1 LOAD: AVG 0.328983 MAX 0.355998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85190.1 LOAD: AVG 0.328983 MAX 0.355998 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85190.1 LOAD: AVG 0.328983 MAX 0.346858 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85190.1 LDB: =============== DONE WITH MIGRATION ================ 85190.1 Info: useSync: 1 useProxySync: 0 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 -137.261 -242.975 446.384 -242.975 -187.449 1.31411 446.384 1.31411 162.197 GPRESSURE: 47875000 -56.6655 -105.566 522.289 -265.715 -96.8344 25.0229 228.276 24.5776 85.505 PRESSAVG: 47875000 -28.5744 33.9958 -35.9235 33.9958 -36.6857 6.95714 -35.9235 6.95714 -18.4497 GPRESSAVG: 47875000 -29.5058 33.3126 -35.236 33.5116 -35.8589 6.53576 -35.9221 8.0776 -17.6107 TIMING: 47875000 CPU: 85191.9, 0.00926545/step Wall: 85191.9, 0.00926545/step, 5.46919 hours remaining, 3938.851562 MB of memory 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 1914.6827 10715.8678 6963.6792 90.4133 -81475.5925 587.6255 0.0000 0.0000 24447.9514 -36755.3725 310.6877 -61203.3239 -36583.3733 311.2467 -54.1707 -22.6650 349119.9358 -27.9033 -27.6585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47875000 PRESSURE: 47875500 478.507 91.5991 185.191 91.5991 -53.6227 41.1557 185.191 41.1557 -40.0514 GPRESSURE: 47875500 436.537 183.764 318.991 48.1327 -78.1445 -21.2767 148.45 75.9363 141.621 PRESSAVG: 47875500 -18.2293 -8.53049 6.34438 -8.53049 27.7628 0.49833 6.34438 0.49833 38.1832 GPRESSAVG: 47875500 -16.9704 -9.64228 7.38585 -6.90095 27.6874 0.770964 8.18609 0.790835 39.4772 TIMING: 47875500 CPU: 85196.5, 0.00923685/step Wall: 85196.5, 0.00923685/step, 5.45103 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47875500 1909.8221 10592.2065 6942.9812 91.9835 -81737.6289 669.4385 0.0000 0.0000 24361.8418 -37169.3552 309.5935 -61531.1970 -36996.4457 311.3993 128.2778 166.6712 349899.6275 15.9056 16.7314 PRESSURE: 47876000 126.608 -171.557 -58.9991 -171.557 -87.1118 -86.4787 -58.9991 -86.4787 202.936 GPRESSURE: 47876000 73.2948 -97.5959 48.5525 -249.789 -30.4605 66.2087 29.2265 -18.6443 208.423 PRESSAVG: 47876000 -60.0118 4.31008 -29.8095 4.31008 -23.3934 -19.1909 -29.8095 -19.1909 -12.8547 GPRESSAVG: 47876000 -60.6536 5.78113 -29.8987 2.2168 -23.0765 -18.4035 -29.6058 -18.7133 -13.2952 TIMING: 47876000 CPU: 85201.1, 0.00917302/step Wall: 85201.1, 0.00917302/step, 5.41208 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47876000 1878.7248 10528.2210 6899.7122 90.3049 -81511.6895 811.4099 0.0000 0.0000 24314.7974 -36988.5194 308.9956 -61303.3167 -36811.0015 310.8076 80.8107 83.7524 351188.4794 -32.0867 -32.3417 LDB: ============= START OF LOAD BALANCING ============== 85204.4 LDB: ============== END OF LOAD BALANCING =============== 85204.4 LDB: =============== DONE WITH MIGRATION ================ 85204.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85204.8 LDB: Largest compute 3084 load 0.045251 is 13.7% of average load 0.329316 LDB: Average compute 0.011223 is 3.4% of average load 0.329316 LDB: TIME 85204.8 LOAD: AVG 0.329316 MAX 0.356087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85204.8 LOAD: AVG 0.329316 MAX 0.356087 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85204.8 LOAD: AVG 0.329316 MAX 0.346362 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85204.8 LDB: =============== DONE WITH MIGRATION ================ 85204.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47876500 -296.178 202.667 253.044 202.667 -504.109 -308.485 253.044 -308.485 -254.578 GPRESSURE: 47876500 -368.665 4.71591 375.398 79.3294 -331.024 -378.037 263.482 -264.21 -259.941 PRESSAVG: 47876500 16.5968 19.3536 40.2299 19.3536 -16.4828 -16.245 40.2299 -16.245 -10.9416 GPRESSAVG: 47876500 17.0374 19.1601 43.1439 18.6628 -15.2899 -16.6232 39.5386 -19.1687 -10.7269 TIMING: 47876500 CPU: 85205.7, 0.00925513/step Wall: 85205.7, 0.00925513/step, 5.45924 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47876500 1890.1897 10418.0689 6899.9998 90.3332 -81316.4475 555.4663 0.0000 0.0000 24491.2774 -36971.1122 311.2383 -61462.3896 -36786.4947 310.5904 -351.6213 -319.8765 350835.0919 -3.6092 -2.9931 PRESSURE: 47877000 -458.107 -110.018 331.348 -110.018 272.17 -3.31231 331.348 -3.31231 -300.468 GPRESSURE: 47877000 -361.072 -129.009 233.054 -42.4108 230.661 23.3072 330.931 -0.486357 -279.913 PRESSAVG: 47877000 93.1987 -27.9594 -0.868402 -27.9594 20.8218 32.0644 -0.868402 32.0644 -2.955 GPRESSAVG: 47877000 94.9266 -25.9246 -2.01279 -26.9751 20.1578 31.5413 -1.36167 32.3657 -3.15277 TIMING: 47877000 CPU: 85210.3, 0.00924254/step Wall: 85210.3, 0.00924254/step, 5.45053 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47877000 1914.9065 10430.1133 6888.9568 95.8154 -81272.0503 590.9312 0.0000 0.0000 24423.4800 -36927.8472 310.3768 -61351.3272 -36757.5335 311.2437 -162.1350 -136.7746 350446.2568 37.0218 37.3105 PRESSURE: 47877500 -225.203 -84.8525 -203.712 -84.8525 -590.624 -276.626 -203.712 -276.626 167.453 GPRESSURE: 47877500 -278.875 -148.529 -227.204 97.2722 -437.932 -182.195 -116.953 -333.366 103.801 PRESSAVG: 47877500 48.9531 -32.8097 4.38897 -32.8097 -15.3749 11.8431 4.38897 11.8431 17.804 GPRESSAVG: 47877500 47.9715 -32.8298 4.81975 -32.4934 -14.8143 12.4179 4.93689 11.9225 16.9234 TIMING: 47877500 CPU: 85214.9, 0.00927018/step Wall: 85214.9, 0.00927019/step, 5.46555 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47877500 1927.1816 10563.6106 6893.8951 91.1854 -81356.5753 507.2205 0.0000 0.0000 24438.3122 -36935.1699 310.5653 -61373.4820 -36755.5642 311.4747 -216.1245 -204.3354 348974.9698 17.1274 16.6935 LDB: ============= START OF LOAD BALANCING ============== 85219.3 LDB: ============== END OF LOAD BALANCING =============== 85219.3 LDB: =============== DONE WITH MIGRATION ================ 85219.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85219.6 LDB: Largest compute 3084 load 0.045085 is 13.7% of average load 0.328982 LDB: Average compute 0.011247 is 3.4% of average load 0.328982 LDB: TIME 85219.6 LOAD: AVG 0.328982 MAX 0.351142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85219.6 LOAD: AVG 0.328982 MAX 0.351142 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85219.6 LOAD: AVG 0.328982 MAX 0.346436 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85219.6 LDB: =============== DONE WITH MIGRATION ================ 85219.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47878000 -867.764 69.6319 -85.5285 69.6319 -438.453 359.94 -85.5285 359.94 -763.149 GPRESSURE: 47878000 -834.282 -16.6265 -82.7065 -65.2654 -566.196 216.808 43.6111 241.523 -626.442 PRESSAVG: 47878000 36.5973 9.92364 31.5694 9.92364 4.24263 26.2568 31.5694 26.2568 -17.0236 GPRESSAVG: 47878000 36.6875 9.94501 31.0448 8.53326 3.03217 25.1512 31.8457 26.1201 -15.8922 TIMING: 47878000 CPU: 85219.6, 0.00928734/step Wall: 85219.6, 0.00928734/step, 5.47437 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47878000 1981.2468 10459.8900 6943.2786 95.4499 -81557.2271 525.9460 0.0000 0.0000 24256.8972 -37294.5186 308.2598 -61551.4158 -37118.2829 309.4162 -689.7886 -675.6399 350129.9584 7.9388 7.9425 PRESSURE: 47878500 -128.235 -71.7694 -51.9611 -71.7694 -109.248 -135.301 -51.9611 -135.301 -212.079 GPRESSURE: 47878500 -25.6759 -155.713 62.7863 8.95572 -135.152 -178.503 -150.226 -117.745 -255.719 PRESSAVG: 47878500 -29.759 -23.9272 70.4641 -23.9272 27.6501 54.6854 70.4641 54.6854 -20.211 GPRESSAVG: 47878500 -30.5358 -23.7651 71.9348 -24.4899 29.7248 54.2963 69.8043 55.7587 -20.5148 TIMING: 47878500 CPU: 85224.2, 0.00924472/step Wall: 85224.2, 0.00924472/step, 5.44796 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47878500 1935.1054 10386.6250 6947.2622 98.0590 -81497.5901 533.0478 0.0000 0.0000 24385.3936 -37212.0971 309.8928 -61597.4907 -37025.1913 309.6400 -149.8542 -138.8491 348003.7730 -7.4400 -7.1086 PRESSURE: 47879000 24.0848 -233.554 47.1631 -233.554 172.663 180.319 47.1631 180.319 214.951 GPRESSURE: 47879000 191.455 -145.79 -28.4834 -124.26 49.4799 208.105 55.0044 166.595 219.811 PRESSAVG: 47879000 52.5475 -35.1726 24.8925 -35.1726 45.4528 20.5648 24.8925 20.5648 -30.7508 GPRESSAVG: 47879000 50.169 -37.4716 24.6472 -36.294 45.9029 20.9963 24.283 19.8036 -29.3922 TIMING: 47879000 CPU: 85228.9, 0.00930923/step Wall: 85228.9, 0.00930923/step, 5.48469 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47879000 1851.5765 10569.0931 6896.5446 91.0558 -81376.6765 655.2146 0.0000 0.0000 24442.0959 -36871.0959 310.6133 -61313.1918 -36691.5702 310.5029 137.2331 153.5817 349067.7678 22.4165 22.2265 LDB: ============= START OF LOAD BALANCING ============== 85234.1 LDB: ============== END OF LOAD BALANCING =============== 85234.1 LDB: =============== DONE WITH MIGRATION ================ 85234.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85234.5 LDB: Largest compute 454 load 0.045357 is 13.8% of average load 0.328080 LDB: Average compute 0.011222 is 3.4% of average load 0.328080 LDB: TIME 85234.5 LOAD: AVG 0.32808 MAX 0.359133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85234.5 LOAD: AVG 0.32808 MAX 0.359133 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85234.5 LOAD: AVG 0.32808 MAX 0.345295 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85234.5 LDB: =============== DONE WITH MIGRATION ================ 85234.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47879500 123.15 -33.674 339.246 -33.674 403.7 29.4504 339.246 29.4504 823.521 GPRESSURE: 47879500 108.212 -124.777 250.341 -100.242 414.635 109.677 323.799 -60.7521 856.286 PRESSAVG: 47879500 42.9314 -9.07891 19.003 -9.07891 23.0099 -60.7343 19.003 -60.7343 17.9876 GPRESSAVG: 47879500 44.7433 -8.1825 18.007 -9.66316 22.3232 -59.8377 18.6282 -61.9224 16.6066 TIMING: 47879500 CPU: 85233.5, 0.00931282/step Wall: 85233.5, 0.00931282/step, 5.48551 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47879500 1886.3258 10443.5481 6913.3370 74.8995 -81588.8184 824.2126 0.0000 0.0000 24620.8150 -36825.6804 312.8845 -61446.4953 -36650.3818 311.6256 450.1236 459.7109 349727.5487 27.9763 27.8910 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 197.06 90.0198 -64.3254 90.0198 -416.076 1.71934 -64.3254 1.71934 230.613 GPRESSURE: 47880000 247.373 70.1369 11.9714 -41.2498 -375.953 -15.8011 -225.726 -10.4639 214.399 PRESSAVG: 47880000 -39.1112 -18.1714 -48.5383 -18.1714 2.92122 1.0229 -48.5383 1.0229 33.9617 GPRESSAVG: 47880000 -37.6913 -17.1297 -48.2088 -16.5864 2.19875 2.98144 -49.4125 1.46479 33.2927 TIMING: 47880000 CPU: 85238.2, 0.00926872/step Wall: 85238.2, 0.00926872/step, 5.45824 hours remaining, 3938.851562 MB of memory 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 1959.7037 10505.5713 6900.1066 85.5067 -81505.9212 758.4389 0.0000 0.0000 24561.8525 -36734.7415 312.1352 -61296.5940 -36554.5560 310.9770 3.8661 28.6063 350302.9253 -0.7427 -0.7333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47880000 PRESSURE: 47880500 -464.016 58.9662 104.633 58.9662 0.269501 -43.7904 104.633 -43.7904 370.45 GPRESSURE: 47880500 -373.711 41.6002 7.41217 20.2822 -29.1692 -33.1411 -27.5996 -190.301 371.042 PRESSAVG: 47880500 17.6629 -34.8922 -1.28035 -34.8922 32.5075 20.7713 -1.28035 20.7713 -28.3225 GPRESSAVG: 47880500 16.2274 -36.5208 -3.51822 -33.2816 33.0005 22.5212 -2.12224 22.5315 -28.1764 TIMING: 47880500 CPU: 85242.8, 0.00926918/step Wall: 85242.8, 0.00926918/step, 5.45723 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47880500 1860.8583 10431.2136 6860.6171 90.0053 -81383.2576 569.5176 0.0000 0.0000 24344.2018 -37226.8438 309.3693 -61571.0456 -37051.9170 310.0283 -31.0991 -10.6128 349780.3818 7.2826 7.0172 LDB: ============= START OF LOAD BALANCING ============== 85248.9 LDB: ============== END OF LOAD BALANCING =============== 85248.9 LDB: =============== DONE WITH MIGRATION ================ 85248.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85249.3 LDB: Largest compute 454 load 0.045372 is 13.8% of average load 0.329365 LDB: Average compute 0.011233 is 3.4% of average load 0.329365 LDB: TIME 85249.3 LOAD: AVG 0.329365 MAX 0.353561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85249.3 LOAD: AVG 0.329365 MAX 0.353561 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85249.3 LOAD: AVG 0.329365 MAX 0.347193 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85249.3 LDB: =============== DONE WITH MIGRATION ================ 85249.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47881000 12.8047 -299.251 72.2034 -299.251 -58.0788 300.384 72.2034 300.384 167.01 GPRESSURE: 47881000 113.517 -204.765 -87.976 -55.7089 -115.417 127.753 22.1465 173.09 137.816 PRESSAVG: 47881000 30.8087 21.8661 -26.386 21.8661 4.03056 23.3409 -26.386 23.3409 -33.2025 GPRESSAVG: 47881000 29.7888 22.6073 -24.4698 22.011 2.12379 22.329 -27.4967 23.1114 -32.4257 TIMING: 47881000 CPU: 85247.4, 0.00927404/step Wall: 85247.4, 0.00927404/step, 5.4588 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47881000 1917.0259 10613.5693 6890.5185 94.2653 -81378.3587 709.7212 0.0000 0.0000 24400.1861 -36753.0725 310.0807 -61153.2586 -36581.5279 310.9644 40.5785 45.3054 351319.6807 0.5456 -0.1710 PRESSURE: 47881500 -356.234 194.402 243.45 194.402 9.11131 208.895 243.45 208.895 -399.98 GPRESSURE: 47881500 -222.294 176.626 232.222 101.583 -97.8074 224.741 334.882 77.3921 -368.202 PRESSAVG: 47881500 12.7049 -30.3472 40.2198 -30.3472 -46.7514 39.367 40.2198 39.367 -9.34691 GPRESSAVG: 47881500 12.8455 -30.7849 40.1108 -30.5545 -46.9308 38.4692 42.674 39.8285 -10.5137 TIMING: 47881500 CPU: 85252, 0.00922551/step Wall: 85252, 0.00922551/step, 5.42896 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47881500 1885.2641 10520.5525 6896.6871 81.0219 -81474.6683 652.4037 0.0000 0.0000 24528.8734 -36909.8657 311.7161 -61438.7390 -36737.5493 311.6485 -249.0341 -229.4344 352592.6438 -14.4645 -14.8663 PRESSURE: 47882000 -99.621 211.272 -62.6729 211.272 -251.216 -62.8834 -62.6729 -62.8834 -480.641 GPRESSURE: 47882000 -120.304 192.982 46.1158 157.953 -50.6475 -59.699 -167.336 -121.771 -594.608 PRESSAVG: 47882000 37.9239 18.6532 -20.1537 18.6532 -0.695931 -19.3124 -20.1537 -19.3124 -11.0929 GPRESSAVG: 47882000 36.5553 17.6125 -21.7386 19.3429 0.173373 -17.2389 -18.7554 -18.7074 -10.4029 TIMING: 47882000 CPU: 85256.6, 0.00917508/step Wall: 85256.6, 0.00917508/step, 5.398 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47882000 1945.6620 10394.3416 6937.6608 108.3667 -81445.6107 615.0619 0.0000 0.0000 24601.6844 -36842.8334 312.6414 -61444.5178 -36656.2450 311.3912 -277.1595 -255.1865 350741.5686 8.7117 8.7752 PRESSURE: 47882500 489.492 252.33 335.997 252.33 212.642 -34.4697 335.997 -34.4697 -527.802 GPRESSURE: 47882500 357.098 177.441 359.285 303.551 205.038 -143.337 163.411 -17.4555 -367.832 PRESSAVG: 47882500 39.5772 15.413 -33.6245 15.413 2.18514 28.7112 -33.6245 28.7112 -11.4385 GPRESSAVG: 47882500 39.7199 15.4775 -31.6591 14.3494 3.25067 28.0508 -33.5037 28.3635 -10.8008 TIMING: 47882500 CPU: 85261.2, 0.00921099/step Wall: 85261.2, 0.00921099/step, 5.41785 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47882500 1922.6201 10436.5405 6958.9487 90.5208 -81637.5907 764.2125 0.0000 0.0000 24534.1576 -36930.5905 311.7833 -61464.7481 -36739.4664 311.5605 58.1107 64.7680 350462.1027 10.1079 10.7232 LDB: ============= START OF LOAD BALANCING ============== 85263.7 LDB: ============== END OF LOAD BALANCING =============== 85263.7 LDB: =============== DONE WITH MIGRATION ================ 85263.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85264.1 LDB: Largest compute 454 load 0.047508 is 14.5% of average load 0.328459 LDB: Average compute 0.011205 is 3.4% of average load 0.328459 LDB: TIME 85264.1 LOAD: AVG 0.328459 MAX 0.358954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85264.1 LOAD: AVG 0.328459 MAX 0.358954 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85264.1 LOAD: AVG 0.328459 MAX 0.343884 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85264.1 LDB: =============== DONE WITH MIGRATION ================ 85264.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47883000 360.38 50.009 -107.038 50.009 333.954 358.058 -107.038 358.058 502.41 GPRESSURE: 47883000 246.212 8.53717 -258.035 76.1183 271.383 362.239 10.0448 221.042 727.447 PRESSAVG: 47883000 58.0768 -12.2078 -39.4399 -12.2078 -64.5449 12.8392 -39.4399 12.8392 -17.2365 GPRESSAVG: 47883000 59.663 -10.4499 -40.0378 -13.4251 -65.0839 11.6503 -39.733 12.9573 -16.8577 TIMING: 47883000 CPU: 85265.8, 0.00923339/step Wall: 85265.8, 0.00923339/step, 5.42974 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47883000 1893.6788 10557.0989 6968.1961 88.0250 -81402.9437 756.6364 0.0000 0.0000 24420.7184 -36718.5900 310.3417 -61139.3085 -36540.5183 311.6258 398.9148 415.0140 351117.9038 -7.9015 -7.4262 PRESSURE: 47883500 -89.0269 -147.847 -457.498 -147.847 -530.922 148.483 -457.498 148.483 -986.679 GPRESSURE: 47883500 4.85107 -296.756 -365.871 -225.846 -539.645 226.234 -333.942 128.505 -995.063 PRESSAVG: 47883500 38.8888 -8.89957 31.5562 -8.89957 -60.7916 60.453 31.5562 60.453 -23.4674 GPRESSAVG: 47883500 40.2168 -10.3757 33.741 -8.31385 -60.5857 57.6191 32.1294 59.4663 -23.3827 TIMING: 47883500 CPU: 85270.5, 0.00929522/step Wall: 85270.5, 0.00929521/step, 5.46481 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47883500 1880.7054 10537.5899 6865.0921 90.4069 -81731.9657 620.4250 0.0000 0.0000 24574.3531 -37163.3934 312.2941 -61737.7465 -36984.2229 310.2890 -535.5429 -509.9520 351412.1330 -15.1234 -14.5839 PRESSURE: 47884000 -187.878 86.0125 -271.39 86.0125 106.538 42.9934 -271.39 42.9934 -183.947 GPRESSURE: 47884000 -132.838 167.115 -285.341 140.008 106.633 19.2438 -319.044 91.5929 -182.915 PRESSAVG: 47884000 38.4192 3.81314 -7.17203 3.81314 -5.81029 3.22892 -7.17203 3.22892 3.9578 GPRESSAVG: 47884000 37.8187 4.42725 -7.8313 5.228 -4.96762 3.35839 -7.43296 4.13893 4.18217 TIMING: 47884000 CPU: 85275.1, 0.0092841/step Wall: 85275.1, 0.00928411/step, 5.45699 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47884000 1850.5855 10433.1871 6942.9031 86.3567 -81308.9073 585.2152 0.0000 0.0000 24577.9600 -36832.6996 312.3399 -61410.6596 -36650.7551 309.7100 -88.4290 -69.7069 352433.8490 12.1889 12.3444 LDB: ============= START OF LOAD BALANCING ============== 85278.5 LDB: ============== END OF LOAD BALANCING =============== 85278.5 LDB: =============== DONE WITH MIGRATION ================ 85278.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85278.9 LDB: Largest compute 454 load 0.044294 is 13.5% of average load 0.327290 LDB: Average compute 0.011182 is 3.4% of average load 0.327290 LDB: TIME 85278.9 LOAD: AVG 0.32729 MAX 0.349536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85278.9 LOAD: AVG 0.32729 MAX 0.349536 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85278.9 LOAD: AVG 0.32729 MAX 0.344498 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85278.9 LDB: =============== DONE WITH MIGRATION ================ 85278.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47884500 74.4306 -314.335 -127.658 -314.335 -181.058 268.832 -127.658 268.832 -172.695 GPRESSURE: 47884500 66.7114 -327.986 -159.175 -234.134 -149.171 186.448 62.8727 449.454 -121.792 PRESSAVG: 47884500 15.4722 -21.5235 69.8066 -21.5235 -12.9802 89.214 69.8066 89.214 8.70142 GPRESSAVG: 47884500 14.2936 -21.8319 68.927 -20.6328 -12.8142 89.1202 69.2483 88.1902 11.4659 TIMING: 47884500 CPU: 85279.8, 0.00923923/step Wall: 85279.8, 0.00923923/step, 5.42933 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47884500 1912.6999 10515.7059 6927.9537 94.0748 -81473.8403 714.6585 0.0000 0.0000 24423.9494 -36884.7981 310.3827 -61308.7474 -36717.6924 310.1186 -93.1074 -68.0838 350272.3882 3.7311 4.3151 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 31.3624 -3.94769 354.887 -3.94769 62.1142 183.205 354.887 183.205 145.643 GPRESSURE: 47885000 74.4707 -194.396 150.02 52.1259 97.6156 79.8461 150.797 144.957 85.1716 PRESSAVG: 47885000 -0.148407 34.5046 -19.4681 34.5046 44.0893 27.8752 -19.4681 27.8752 26.8938 GPRESSAVG: 47885000 0.97965 34.4351 -19.2051 32.0404 44.1088 29.0878 -21.6247 29.1031 25.2414 TIMING: 47885000 CPU: 85284.4, 0.00932226/step Wall: 85284.4, 0.00932226/step, 5.47683 hours remaining, 3938.851562 MB of memory 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 1930.6157 10420.2231 6926.8486 90.3164 -81604.6950 750.1571 0.0000 0.0000 24542.4233 -36944.1107 311.8883 -61486.5340 -36769.2837 311.0354 79.7066 85.7527 350736.0601 23.6116 23.4433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47885000 PRESSURE: 47885500 -37.4487 278.258 201.845 278.258 417.66 153.211 201.845 153.211 184.144 GPRESSURE: 47885500 94.5373 178.121 235.297 235.306 445.326 331.144 61.934 11.3751 133.918 PRESSAVG: 47885500 29.5643 39.4659 31.2397 39.4659 0.274711 4.57219 31.2397 4.57219 10.0963 GPRESSAVG: 47885500 30.0154 40.1671 31.6705 40.4812 0.520557 5.96501 31.346 3.74718 10.4893 TIMING: 47885500 CPU: 85289.1, 0.00931655/step Wall: 85289.1, 0.00931655/step, 5.47218 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47885500 1879.7051 10360.5476 6883.2856 98.4754 -81418.3577 691.7433 0.0000 0.0000 24387.7597 -37116.8411 309.9228 -61504.6008 -36947.5964 310.7426 188.1182 224.5936 350236.6215 13.3118 13.6751 LDB: ============= START OF LOAD BALANCING ============== 85293.4 LDB: ============== END OF LOAD BALANCING =============== 85293.4 LDB: =============== DONE WITH MIGRATION ================ 85293.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85293.8 LDB: Largest compute 3084 load 0.044936 is 13.7% of average load 0.327278 LDB: Average compute 0.011206 is 3.4% of average load 0.327278 LDB: TIME 85293.8 LOAD: AVG 0.327278 MAX 0.35433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85293.8 LOAD: AVG 0.327278 MAX 0.35433 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85293.8 LOAD: AVG 0.327278 MAX 0.344846 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85293.8 LDB: =============== DONE WITH MIGRATION ================ 85293.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47886000 -872.235 -119.528 -72.345 -119.528 -55.8319 86.6294 -72.345 86.6294 -212.907 GPRESSURE: 47886000 -882.328 -132.242 -109.169 -5.31017 -218.373 172.508 -215.319 126.038 11.309 PRESSAVG: 47886000 5.86079 -2.32034 26.4972 -2.32034 37.3468 55.7129 26.4972 55.7129 -2.55665 GPRESSAVG: 47886000 7.59233 -1.82392 25.1929 -2.17775 37.6615 55.3839 25.6208 56.3532 -2.48472 TIMING: 47886000 CPU: 85293.7, 0.00929118/step Wall: 85293.7, 0.00929118/step, 5.45599 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47886000 1858.6895 10402.5267 6851.6804 90.6467 -81182.5183 421.4548 0.0000 0.0000 24160.5036 -37397.0165 307.0348 -61557.5201 -37232.1041 309.3547 -380.3245 -363.1305 350666.8391 13.5503 14.2564 PRESSURE: 47886500 -247.642 -261.965 -37.9998 -261.965 80.597 52.8794 -37.9998 52.8794 415.594 GPRESSURE: 47886500 -140.37 -384.922 -75.3951 -146.234 90.8677 81.7343 129.953 48.4155 350.143 PRESSAVG: 47886500 18.9997 9.38443 22.6659 9.38443 -21.6757 55.2341 22.6659 55.2341 -14.4835 GPRESSAVG: 47886500 18.806 6.91714 23.8348 9.69966 -23.7742 54.3628 23.994 54.6554 -14.3744 TIMING: 47886500 CPU: 85298.3, 0.00923829/step Wall: 85298.3, 0.00923829/step, 5.42365 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47886500 1901.3127 10332.1248 6856.0978 81.3349 -81544.9633 765.1129 0.0000 0.0000 24408.4950 -37200.4850 310.1863 -61608.9800 -37013.8785 307.6996 82.8494 100.2138 349627.8738 -5.7198 -6.4475 PRESSURE: 47887000 -173.41 -301.431 -104.518 -301.431 -138.972 58.5248 -104.518 58.5248 -803.45 GPRESSURE: 47887000 -263.241 -280.465 -10.0086 -251.747 -134.562 -116.54 -201.207 -35.0066 -590.015 PRESSAVG: 47887000 -30.0346 20.2354 -15.4558 20.2354 53.0744 8.01638 -15.4558 8.01638 5.51474 GPRESSAVG: 47887000 -29.8535 20.6834 -14.7817 19.8621 53.5175 8.19062 -17.2746 7.02083 4.84672 TIMING: 47887000 CPU: 85303, 0.00935046/step Wall: 85303, 0.00935045/step, 5.4882 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47887000 1979.1761 10471.1984 6937.7383 89.3057 -81163.4761 354.4187 0.0000 0.0000 24400.4093 -36931.2295 310.0836 -61331.6388 -36758.5803 310.5682 -371.9441 -329.2729 349905.6189 9.5182 9.5035 LDB: ============= START OF LOAD BALANCING ============== 85308.3 LDB: ============== END OF LOAD BALANCING =============== 85308.3 LDB: =============== DONE WITH MIGRATION ================ 85308.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85308.7 LDB: Largest compute 454 load 0.043287 is 13.2% of average load 0.328438 LDB: Average compute 0.011238 is 3.4% of average load 0.328438 LDB: TIME 85308.7 LOAD: AVG 0.328438 MAX 0.359945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85308.7 LOAD: AVG 0.328438 MAX 0.359945 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85308.7 LOAD: AVG 0.328438 MAX 0.34612 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85308.7 LDB: =============== DONE WITH MIGRATION ================ 85308.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47887500 -625.322 -246.431 56.8753 -246.431 27.55 -15.48 56.8753 -15.48 -181.211 GPRESSURE: 47887500 -502.111 -173.634 38.6511 -229.368 18.6179 122.74 -73.6139 -220.011 -247.036 PRESSAVG: 47887500 -28.6727 53.6621 -41.444 53.6621 47.9472 -53.0971 -41.444 -53.0971 10.0009 GPRESSAVG: 47887500 -27.8628 52.7861 -40.5267 54.7441 48.1486 -52.2164 -41.6402 -53.2706 7.92559 TIMING: 47887500 CPU: 85307.7, 0.00939404/step Wall: 85307.7, 0.00939404/step, 5.51247 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47887500 1831.9769 10400.6533 6904.9016 87.1207 -81175.7611 518.3534 0.0000 0.0000 24386.5253 -37046.2299 309.9071 -61432.7552 -36866.3224 310.3782 -259.6613 -243.5098 350598.8362 9.7585 9.4038 PRESSURE: 47888000 -263.407 -181.272 14.8604 -181.272 -140.708 -71.4998 14.8604 -71.4998 -11.2281 GPRESSURE: 47888000 -293.796 -136.243 -98.7189 -5.18216 -59.7625 -37.0056 88.8339 -55.6597 9.23734 PRESSAVG: 47888000 -38.7195 -24.7859 -9.74523 -24.7859 52.7837 -1.38472 -9.74523 -1.38472 0.232354 GPRESSAVG: 47888000 -40.0445 -25.4676 -10.1775 -24.4685 55.5127 -0.385144 -7.30967 -1.40765 1.83958 TIMING: 47888000 CPU: 85312.4, 0.00930179/step Wall: 85312.4, 0.00930179/step, 5.45705 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47888000 1876.3840 10461.7263 6912.8853 95.4175 -81509.2348 594.6359 0.0000 0.0000 24403.4988 -37164.6870 310.1228 -61568.1858 -36982.9569 309.9093 -138.4477 -114.7737 349500.2764 4.7655 5.7693 PRESSURE: 47888500 84.9413 -182.971 -87.1538 -182.971 -35.1165 249.718 -87.1538 249.718 -337.492 GPRESSURE: 47888500 2.05568 -192.721 -81.471 -262.673 83.1041 183.448 -140.023 174.894 -331.734 PRESSAVG: 47888500 -13.7399 -21.9143 -55.2991 -21.9143 -24.7166 -35.8103 -55.2991 -35.8103 -6.42451 GPRESSAVG: 47888500 -14.6614 -20.0383 -56.118 -25.0527 -26.1302 -36.6081 -56.0472 -33.9511 -5.50785 TIMING: 47888500 CPU: 85317.1, 0.00941743/step Wall: 85317.1, 0.00941742/step, 5.52358 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47888500 1868.9195 10418.9452 6862.1108 69.7561 -81654.4553 666.2077 0.0000 0.0000 24508.7642 -37259.7519 311.4606 -61768.5161 -37087.1077 309.4594 -95.8890 -82.1915 349625.7932 -14.9603 -15.4331 LDB: ============= START OF LOAD BALANCING ============== 85323.3 LDB: ============== END OF LOAD BALANCING =============== 85323.3 LDB: =============== DONE WITH MIGRATION ================ 85323.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85323.7 LDB: Largest compute 454 load 0.044600 is 13.6% of average load 0.328819 LDB: Average compute 0.011212 is 3.4% of average load 0.328819 LDB: TIME 85323.7 LOAD: AVG 0.328819 MAX 0.353141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85323.7 LOAD: AVG 0.328819 MAX 0.353141 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85323.7 LOAD: AVG 0.328819 MAX 0.346528 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85323.7 LDB: =============== DONE WITH MIGRATION ================ 85323.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47889000 -273.934 -39.3727 -381.798 -39.3727 -301.6 -135.511 -381.798 -135.511 -38.79 GPRESSURE: 47889000 -366.258 -60.1989 -263.104 -73.9397 -162.084 -123.885 -567.892 -100.523 -64.2833 PRESSAVG: 47889000 31.7493 -38.3523 4.41091 -38.3523 -26.1317 34.5735 4.41091 34.5735 -12.446 GPRESSAVG: 47889000 32.7768 -37.6994 6.70858 -37.8092 -25.9079 34.4709 5.16462 33.0812 -12.8224 TIMING: 47889000 CPU: 85321.8, 0.00937424/step Wall: 85321.8, 0.00937424/step, 5.49695 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47889000 1906.8646 10395.1167 6926.9272 95.6303 -81616.8378 740.0112 0.0000 0.0000 24496.7713 -37055.5165 311.3082 -61552.2878 -36867.4929 310.8025 -204.7748 -197.5416 350903.2045 -2.2761 -1.9845 PRESSURE: 47889500 -228.934 138.255 -269.898 138.255 321.788 159.808 -269.898 159.808 200.994 GPRESSURE: 47889500 -168.919 105.846 -295.656 33.4157 262.982 353.825 3.04428 290.072 274.087 PRESSAVG: 47889500 57.6258 58.8031 39.8993 58.8031 -7.23682 -23.2495 39.8993 -23.2495 27.1461 GPRESSAVG: 47889500 55.3953 57.2136 40.9389 60.1524 -8.24883 -21.6456 39.1397 -22.8912 27.6055 TIMING: 47889500 CPU: 85326.4, 0.00927176/step Wall: 85326.4, 0.00927176/step, 5.43557 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47889500 1944.4875 10430.4100 6948.3638 79.8482 -81405.1896 622.6818 0.0000 0.0000 24274.8294 -37104.5688 308.4877 -61379.3982 -36926.3668 309.7316 97.9492 122.7169 350317.4603 25.8450 24.9173 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 115.903 305.658 -331.433 305.658 203.049 250.213 -331.433 250.213 646.362 GPRESSURE: 47890000 232.425 260.415 -230.096 408.657 157.01 332.936 55.0811 93.9904 669.1 PRESSAVG: 47890000 25.833 9.6678 -37.8978 9.6678 -60.5048 67.9153 -37.8978 67.9153 13.4367 GPRESSAVG: 47890000 27.1446 7.96633 -36.9955 9.96914 -60.6683 67.9511 -36.8127 67.5926 12.518 TIMING: 47890000 CPU: 85331, 0.00924911/step Wall: 85331, 0.00924911/step, 5.42101 hours remaining, 3938.851562 MB of memory 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 1892.9189 10361.6981 6930.9444 101.9485 -81720.0015 786.8547 0.0000 0.0000 24265.5558 -37380.0811 308.3698 -61645.6369 -37197.5110 309.3125 321.7713 352.8450 350023.9457 -7.0784 -7.0019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47890000 PRESSURE: 47890500 -422.674 75.1465 312.56 75.1465 -107.642 -75.5432 312.56 -75.5432 -74.7584 GPRESSURE: 47890500 -247.572 -68.9489 128.189 -85.6305 -97.2167 34.7677 352.617 -31.3646 -263.441 PRESSAVG: 47890500 137.521 51.4563 -38.9383 51.4563 -57.2835 23.314 -38.9383 23.314 -11.6528 GPRESSAVG: 47890500 138.103 49.8864 -38.35 52.8812 -58.2363 24.257 -38.2453 21.5884 -10.4133 TIMING: 47890500 CPU: 85335.7, 0.00936622/step Wall: 85335.7, 0.00936622/step, 5.48834 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47890500 1930.8916 10492.2605 6878.4637 84.8899 -81425.0205 553.4482 0.0000 0.0000 24427.1029 -37057.9637 310.4228 -61485.0666 -36879.2770 309.8744 -201.6912 -202.7430 351149.5891 22.8614 23.1513 LDB: ============= START OF LOAD BALANCING ============== 85338.2 LDB: ============== END OF LOAD BALANCING =============== 85338.2 LDB: =============== DONE WITH MIGRATION ================ 85338.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85338.5 LDB: Largest compute 1084 load 0.044411 is 13.5% of average load 0.327944 LDB: Average compute 0.011217 is 3.4% of average load 0.327944 LDB: TIME 85338.5 LOAD: AVG 0.327944 MAX 0.350512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85338.5 LOAD: AVG 0.327944 MAX 0.350512 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85338.5 LOAD: AVG 0.327944 MAX 0.345436 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85338.6 LDB: =============== DONE WITH MIGRATION ================ 85338.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47891000 -182.061 -206.698 -225.579 -206.698 48.6961 153.515 -225.579 153.515 392.415 GPRESSURE: 47891000 -13.5549 -69.4717 -275.473 -254.457 50.6603 364.214 -85.8901 215.791 279.405 PRESSAVG: 47891000 13.5666 -15.841 -3.95694 -15.841 -19.8312 65.9232 -3.95694 65.9232 -3.76948 GPRESSAVG: 47891000 15.9097 -15.9919 -3.95436 -16.6061 -19.5101 64.343 -1.21338 68.7598 -3.99253 TIMING: 47891000 CPU: 85340.4, 0.00929675/step Wall: 85340.4, 0.00929674/step, 5.44634 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47891000 1887.4026 10424.8037 6951.5571 100.4909 -81571.2482 748.9954 0.0000 0.0000 24404.9394 -37053.0592 310.1411 -61457.9986 -36875.2788 310.3005 86.3499 105.5034 350162.7068 -3.3447 -2.5310 PRESSURE: 47891500 -104.394 -78.4628 -144.087 -78.4628 221.069 -0.669504 -144.087 -0.669504 179.719 GPRESSURE: 47891500 -5.23456 115.129 34.5116 67.3744 42.1485 148.918 -107.543 29.6823 275.879 PRESSAVG: 47891500 15.139 -54.6624 -17.2907 -54.6624 9.36048 106.165 -17.2907 106.165 -28.1496 GPRESSAVG: 47891500 15.0905 -54.0507 -17.365 -54.3611 8.51947 105.149 -17.3703 106.658 -27.4775 TIMING: 47891500 CPU: 85345, 0.00923511/step Wall: 85345, 0.00923511/step, 5.40895 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47891500 1929.7431 10559.3857 6902.7350 86.2032 -81416.5577 724.5595 0.0000 0.0000 24394.5292 -36819.4018 310.0089 -61213.9310 -36646.5827 310.6609 98.7982 104.2643 349586.2751 -1.2167 -1.2892 PRESSURE: 47892000 -420.701 71.0566 -405.888 71.0566 -254.454 155.94 -405.888 155.94 -130.198 GPRESSURE: 47892000 -471.878 41.9653 -394.66 -9.27416 -226.495 100.892 -229.638 203.858 -37.4419 PRESSAVG: 47892000 55.2236 8.97567 22.4084 8.97567 -19.4357 33.0416 22.4084 33.0416 17.1094 GPRESSAVG: 47892000 54.5782 6.86361 22.0065 7.88729 -19.8789 32.9519 23.677 31.7034 15.1167 TIMING: 47892000 CPU: 85349.6, 0.00928608/step Wall: 85349.6, 0.00928608/step, 5.43752 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47892000 1931.6715 10500.6247 6832.7957 85.0303 -81143.5626 367.9604 0.0000 0.0000 24436.9075 -36988.5725 310.5474 -61425.4800 -36810.9699 311.1651 -268.4508 -245.2715 349980.5574 17.6324 16.6053 LDB: ============= START OF LOAD BALANCING ============== 85353 LDB: ============== END OF LOAD BALANCING =============== 85353 LDB: =============== DONE WITH MIGRATION ================ 85353 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85353.4 LDB: Largest compute 3084 load 0.043365 is 13.1% of average load 0.330212 LDB: Average compute 0.011268 is 3.4% of average load 0.330212 LDB: TIME 85353.4 LOAD: AVG 0.330212 MAX 0.362166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85353.4 LOAD: AVG 0.330212 MAX 0.362166 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85353.4 LOAD: AVG 0.330212 MAX 0.347418 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85353.4 LDB: =============== DONE WITH MIGRATION ================ 85353.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47892500 -127.642 -125.152 46.8981 -125.152 -87.8499 287.715 46.8981 287.715 -328.418 GPRESSURE: 47892500 -190.569 -42.9722 79.4483 19.2273 -80.9036 296.043 -1.03499 72.4838 -239.854 PRESSAVG: 47892500 -56.8947 -76.5002 16.0553 -76.5002 40.2228 35.9533 16.0553 35.9533 13.5645 GPRESSAVG: 47892500 -59.6296 -77.968 15.1163 -75.7636 40.0692 34.5805 16.4009 35.1691 14.1988 TIMING: 47892500 CPU: 85354.3, 0.00929209/step Wall: 85354.3, 0.00929209/step, 5.43975 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47892500 1895.0381 10461.4795 6893.4854 97.0852 -81269.1971 525.7649 0.0000 0.0000 24468.6344 -36927.7097 310.9506 -61396.3441 -36750.1704 311.3404 -181.3030 -170.4421 350561.0429 -1.0358 -1.7872 PRESSURE: 47893000 -677.056 -16.634 97.5879 -16.634 -63.8307 -4.29481 97.5879 -4.29481 -39.169 GPRESSURE: 47893000 -479.511 35.8652 127.729 -1.32065 -149.566 -54.9805 68.2284 66.4778 -76.3157 PRESSAVG: 47893000 -2.00581 -39.7633 13.909 -39.7633 6.70494 -5.73397 13.909 -5.73397 16.7421 GPRESSAVG: 47893000 -1.49652 -38.9059 15.2975 -38.1431 7.01606 -5.84942 15.358 -4.02352 16.6815 TIMING: 47893000 CPU: 85358.9, 0.00924791/step Wall: 85358.9, 0.00924791/step, 5.41259 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47893000 1952.2952 10532.2924 6927.2174 95.5532 -81349.9067 551.3983 0.0000 0.0000 24393.2470 -36897.9032 309.9926 -61291.1502 -36714.9302 311.1087 -260.0185 -235.1310 350854.0013 7.1471 7.4003 PRESSURE: 47893500 -775.339 81.225 28.6621 81.225 -657.885 -287.929 28.6621 -287.929 -730.734 GPRESSURE: 47893500 -801.254 228.609 84.1152 -83.0889 -538.947 -170.673 -70.6633 -254.559 -766.584 PRESSAVG: 47893500 -22.205 33.4652 -0.767835 33.4652 18.1837 1.73575 -0.767835 1.73575 5.48454 GPRESSAVG: 47893500 -21.4422 31.6116 1.0456 32.2241 16.8752 3.75255 -2.89854 -1.84514 5.81186 TIMING: 47893500 CPU: 85363.5, 0.00921877/step Wall: 85363.5, 0.00921877/step, 5.39426 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47893500 1923.0496 10558.1840 6904.1545 88.5834 -80870.7281 231.1816 0.0000 0.0000 24556.3968 -36609.1783 312.0659 -61165.5751 -36419.2647 312.3414 -721.3192 -702.2618 352344.6464 0.4878 0.4149 LDB: ============= START OF LOAD BALANCING ============== 85367.8 LDB: ============== END OF LOAD BALANCING =============== 85367.8 LDB: =============== DONE WITH MIGRATION ================ 85367.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85368.2 LDB: Largest compute 3083 load 0.045412 is 13.9% of average load 0.327557 LDB: Average compute 0.011195 is 3.4% of average load 0.327557 LDB: TIME 85368.2 LOAD: AVG 0.327557 MAX 0.351063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85368.2 LOAD: AVG 0.327557 MAX 0.351063 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85368.2 LOAD: AVG 0.327557 MAX 0.345374 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85368.2 LDB: =============== DONE WITH MIGRATION ================ 85368.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47894000 -134.665 40.813 -70.6259 40.813 -635.326 -216.372 -70.6259 -216.372 -505.02 GPRESSURE: 47894000 -270.07 167.707 -45.937 -69.5747 -563.338 -227.357 29.5326 -96.5247 -341.201 PRESSAVG: 47894000 -78.9299 36.7203 39.7066 36.7203 72.2452 23.4213 39.7066 23.4213 19.8273 GPRESSAVG: 47894000 -80.1869 38.4963 40.0195 37.7401 71.397 21.2378 42.9173 22.9828 20.7007 TIMING: 47894000 CPU: 85368.1, 0.00923407/step Wall: 85368.1, 0.00923407/step, 5.40193 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47894000 1899.8860 10469.3267 6997.1885 86.7414 -81252.6489 522.5156 0.0000 0.0000 24374.2831 -36902.7076 309.7516 -61276.9907 -36728.9961 311.3803 -425.0036 -391.5363 351972.8009 4.3809 3.9703 PRESSURE: 47894500 110.39 151.605 -297.386 151.605 398.674 -217.278 -297.386 -217.278 583.386 GPRESSURE: 47894500 300.252 148.556 -338.024 210.908 416.237 -303.677 -114.87 -167.691 455.584 PRESSAVG: 47894500 -38.5634 61.3104 -40.6986 61.3104 1.46147 -63.1017 -40.6986 -63.1017 5.76463 GPRESSAVG: 47894500 -36.2356 62.3788 -40.9457 62.8334 1.88013 -63.0752 -40.8055 -61.1828 5.40731 TIMING: 47894500 CPU: 85372.7, 0.00917352/step Wall: 85372.7, 0.00917352/step, 5.36524 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47894500 1883.8250 10379.3827 6957.2214 92.0010 -81369.3249 694.9272 0.0000 0.0000 24425.0193 -36936.9484 310.3963 -61361.9677 -36757.2511 311.2617 364.1498 390.6911 349744.8908 -10.4458 -9.6494 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 -405.145 -54.5935 -586.087 -54.5935 -130.272 -219.23 -586.087 -219.23 -569.686 GPRESSURE: 47895000 -557.162 -14.7102 -567.366 -47.0714 -62.442 -167.442 -504.666 -135.614 -405.327 PRESSAVG: 47895000 5.06207 43.7112 -8.04798 43.7112 -6.7971 -20.5836 -8.04798 -20.5836 29.7775 GPRESSAVG: 47895000 4.92742 44.2748 -8.10141 42.6159 -5.38301 -19.3882 -11.2263 -20.3092 28.7124 TIMING: 47895000 CPU: 85377.3, 0.00919937/step Wall: 85377.3, 0.00919937/step, 5.37908 hours remaining, 3938.851562 MB of memory 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 1883.3728 10466.1524 6904.6022 87.9900 -81170.4450 400.3145 0.0000 0.0000 24541.2075 -36886.8056 311.8729 -61428.0132 -36708.5210 310.5746 -368.3677 -341.6438 350383.7269 9.3475 9.4189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47895000 LDB: ============= START OF LOAD BALANCING ============== 85382.5 LDB: ============== END OF LOAD BALANCING =============== 85382.5 LDB: =============== DONE WITH MIGRATION ================ 85382.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85382.9 LDB: Largest compute 454 load 0.047758 is 14.5% of average load 0.328836 LDB: Average compute 0.011231 is 3.4% of average load 0.328836 LDB: TIME 85382.9 LOAD: AVG 0.328836 MAX 0.356026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85382.9 LOAD: AVG 0.328836 MAX 0.356026 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85382.9 LOAD: AVG 0.328836 MAX 0.346669 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85382.9 LDB: =============== DONE WITH MIGRATION ================ 85382.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47895500 374.078 337.152 167.052 337.152 -32.7088 228.408 167.052 228.408 -364.303 GPRESSURE: 47895500 275.497 318.359 130.549 235.907 -1.31283 109.207 -44.0536 315.719 -246.289 PRESSAVG: 47895500 10.0326 30.5503 -52.0446 30.5503 12.7806 26.6468 -52.0446 26.6468 11.3534 GPRESSAVG: 47895500 8.97438 29.9253 -51.7166 32.212 13.4185 26.6972 -49.1227 25.8741 11.6241 TIMING: 47895500 CPU: 85381.9, 0.00926631/step Wall: 85381.9, 0.00926631/step, 5.41693 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47895500 1946.0290 10362.0241 6928.5106 103.8035 -81241.1087 619.8871 0.0000 0.0000 24323.4310 -36957.4235 309.1053 -61280.8545 -36778.0119 309.7741 -7.6446 9.2982 349994.4962 11.3889 11.3390 PRESSURE: 47896000 516.492 -125.611 -196.897 -125.611 565.872 -319.628 -196.897 -319.628 496.515 GPRESSURE: 47896000 384.174 -209.736 -25.3917 16.4908 708.829 -280.992 41.1396 -33.3461 561.338 PRESSAVG: 47896000 40.1178 14.4717 18.5417 14.4717 -34.5372 97.0563 18.5417 97.0563 3.04086 GPRESSAVG: 47896000 38.4066 15.4586 18.6165 13.6109 -35.5859 97.6046 16.9021 95.3462 3.38671 TIMING: 47896000 CPU: 85386.6, 0.00924502/step Wall: 85386.6, 0.00924502/step, 5.4032 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47896000 1911.5613 10495.6650 6933.2462 96.9543 -81357.3334 703.3508 0.0000 0.0000 24600.3171 -36616.2386 312.6240 -61216.5558 -36442.5299 311.8817 526.2929 551.4473 349898.9797 2.8738 2.0692 PRESSURE: 47896500 200.023 -253.801 14.5383 -253.801 -104.386 215.26 14.5383 215.26 -191.148 GPRESSURE: 47896500 271.313 -203.814 -43.4296 -252.825 -127.226 87.379 113.468 297.312 -190.551 PRESSAVG: 47896500 18.5271 -10.121 -36.4407 -10.121 -34.6523 11.5726 -36.4407 11.5726 6.40959 GPRESSAVG: 47896500 17.4762 -9.9328 -35.1302 -8.61705 -33.4932 12.3591 -36.5515 11.4894 5.74712 TIMING: 47896500 CPU: 85391.2, 0.00921601/step Wall: 85391.2, 0.00921601/step, 5.38496 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47896500 1965.8155 10621.1532 6898.0111 80.2506 -81254.1933 594.4059 0.0000 0.0000 24479.9756 -36614.5814 311.0947 -61094.5570 -36435.3775 311.6289 -31.8367 -15.4880 350364.3117 -3.2386 -3.4233 LDB: ============= START OF LOAD BALANCING ============== 85397.3 LDB: ============== END OF LOAD BALANCING =============== 85397.3 LDB: =============== DONE WITH MIGRATION ================ 85397.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85397.7 LDB: Largest compute 454 load 0.045363 is 13.8% of average load 0.328880 LDB: Average compute 0.011226 is 3.4% of average load 0.328880 LDB: TIME 85397.7 LOAD: AVG 0.32888 MAX 0.354155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85397.7 LOAD: AVG 0.32888 MAX 0.354155 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85397.7 LOAD: AVG 0.32888 MAX 0.346329 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85397.7 LDB: =============== DONE WITH MIGRATION ================ 85397.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47897000 -32.3902 426.211 258.611 426.211 -173.195 173.61 258.611 173.61 260.885 GPRESSURE: 47897000 -207.979 465.633 258.176 490.938 -34.0658 296.334 70.6301 118.876 285.196 PRESSAVG: 47897000 0.775763 -36.0002 14.6233 -36.0002 11.5494 14.8248 14.6233 14.8248 -13.2627 GPRESSAVG: 47897000 -0.610551 -37.2084 13.4787 -38.3572 10.7986 18.5138 15.2999 15.5495 -13.9311 TIMING: 47897000 CPU: 85395.8, 0.00922064/step Wall: 85395.8, 0.00922064/step, 5.38639 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47897000 1950.3327 10596.4808 6929.8734 88.1518 -81576.4890 671.9817 0.0000 0.0000 24555.6272 -36784.0414 312.0561 -61339.6685 -36605.1652 311.9018 18.4332 14.3836 350327.4519 -0.3125 -1.2477 PRESSURE: 47897500 -651.013 223.476 -134.221 223.476 -394.945 -427.162 -134.221 -427.162 116.96 GPRESSURE: 47897500 -521.03 113.337 -223.907 355.591 -549.498 -466.275 54.2472 -265.292 140.216 PRESSAVG: 47897500 8.4686 -5.32109 6.17951 -5.32109 -0.510654 -12.2547 6.17951 -12.2547 5.73996 GPRESSAVG: 47897500 7.10787 -5.68033 7.46559 -6.56221 0.512195 -14.0671 7.17707 -12.6585 5.16679 TIMING: 47897500 CPU: 85400.4, 0.00923226/step Wall: 85400.4, 0.00923226/step, 5.3919 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47897500 1910.6533 10549.7626 6908.8167 92.0025 -81296.1975 524.5424 0.0000 0.0000 24246.3470 -37064.0729 308.1257 -61310.4199 -36884.5366 310.8003 -309.6659 -310.1038 351904.2353 4.5660 4.2623 PRESSURE: 47898000 -196.24 -154.109 -150.614 -154.109 310.615 156.281 -150.614 156.281 73.2531 GPRESSURE: 47898000 6.15118 -227.005 -81.2484 -90.4407 132.934 -7.04694 20.0942 120.889 54.6205 PRESSAVG: 47898000 -13.4484 -27.2099 -2.37336 -27.2099 7.14113 9.83766 -2.37336 9.83766 16.8079 GPRESSAVG: 47898000 -14.1647 -27.429 -2.7142 -25.5551 6.08773 10.2069 -2.46224 8.55175 17.8475 TIMING: 47898000 CPU: 85405, 0.00926611/step Wall: 85405, 0.00926611/step, 5.41038 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47898000 1934.1519 10487.5732 6884.7055 77.3243 -81001.4989 423.7200 0.0000 0.0000 24290.7365 -36903.2876 308.6898 -61194.0240 -36719.6378 308.8867 62.5427 64.5685 349822.4205 3.5002 3.2569 PRESSURE: 47898500 -151.928 -135.002 166.436 -135.002 -435.607 210.01 166.436 210.01 10.1439 GPRESSURE: 47898500 -112.096 -95.539 285.178 -302.896 -260.991 205.056 170.399 232.208 -126.646 PRESSAVG: 47898500 -9.96163 0.709722 -21.5444 0.709722 -31.7073 10.7856 -21.5444 10.7856 -7.23173 GPRESSAVG: 47898500 -10.3451 -1.62369 -21.7805 1.53136 -31.4329 10.3368 -22.5099 11.9683 -7.42912 TIMING: 47898500 CPU: 85409.7, 0.00926683/step Wall: 85409.7, 0.00926683/step, 5.40951 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47898500 1937.8687 10537.9127 6839.3596 102.5864 -81665.5403 871.2089 0.0000 0.0000 24443.2771 -36933.3269 310.6283 -61376.6040 -36755.5581 310.3864 -192.4636 -166.5775 350706.1680 -16.3002 -16.4024 LDB: ============= START OF LOAD BALANCING ============== 85412.1 LDB: ============== END OF LOAD BALANCING =============== 85412.1 LDB: =============== DONE WITH MIGRATION ================ 85412.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85412.5 LDB: Largest compute 3083 load 0.045632 is 13.9% of average load 0.328140 LDB: Average compute 0.011186 is 3.4% of average load 0.328140 LDB: TIME 85412.5 LOAD: AVG 0.32814 MAX 0.351797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85412.5 LOAD: AVG 0.32814 MAX 0.351797 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85412.5 LOAD: AVG 0.32814 MAX 0.345937 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85412.5 LDB: =============== DONE WITH MIGRATION ================ 85412.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47899000 0.0315969 315.863 88.8093 315.863 -176.099 124.989 88.8093 124.989 225.103 GPRESSURE: 47899000 84.107 432.972 -15.4125 16.6224 -251.831 -77.2007 113.736 159.896 316.008 PRESSAVG: 47899000 -45.2285 -57.2 22.2716 -57.2 -1.78661 -1.0093 22.2716 -1.0093 -7.30332 GPRESSAVG: 47899000 -45.768 -55.7136 21.1139 -56.8452 -1.33823 -1.94218 22.3792 -1.29051 -7.58048 TIMING: 47899000 CPU: 85414.3, 0.00923932/step Wall: 85414.3, 0.00923932/step, 5.39217 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47899000 1899.7038 10449.5281 6905.1354 88.3031 -81306.2321 708.0658 0.0000 0.0000 24555.5730 -36699.9230 312.0554 -61255.4960 -36516.3985 311.4906 16.3451 49.4281 351205.5871 -18.1061 -18.2289 PRESSURE: 47899500 434.014 601.019 -75.4107 601.019 -359.172 243.394 -75.4107 243.394 -144.035 GPRESSURE: 47899500 261.664 447.519 29.8615 463.775 -403.205 345.17 36.0251 243.23 41.1492 PRESSAVG: 47899500 55.0726 30.7238 -13.1058 30.7238 -33.5218 -3.68099 -13.1058 -3.68099 30.7025 GPRESSAVG: 47899500 54.8713 29.895 -14.104 30.629 -34.2278 -5.57698 -12.9509 -4.86606 28.8272 TIMING: 47899500 CPU: 85418.9, 0.00928721/step Wall: 85418.9, 0.0092872/step, 5.41883 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47899500 1838.8874 10485.2276 6884.2639 79.1264 -81681.9026 741.9931 0.0000 0.0000 24470.4776 -37181.9265 310.9740 -61652.4042 -37002.4731 311.1414 -23.0644 -33.4640 350680.8947 17.4178 16.4902 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 -609.502 130.208 142.414 130.208 -294.796 -60.7984 142.414 -60.7984 -414.056 GPRESSURE: 47900000 -643.453 -30.9031 59.8071 51.071 -259.943 -141.193 362.071 -149.224 -331.962 PRESSAVG: 47900000 26.814 32.0978 -36.7408 32.0978 13.9063 -46.0227 -36.7408 -46.0227 12.3461 GPRESSAVG: 47900000 26.5044 31.0578 -36.2597 32.9265 13.2442 -46.3657 -36.9266 -45.6328 12.8383 TIMING: 47900000 CPU: 85423.5, 0.00922305/step Wall: 85423.5, 0.00922305/step, 5.38011 hours remaining, 3938.851562 MB of memory 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 1920.6215 10409.9093 6863.6101 98.1286 -81308.2063 638.4853 0.0000 0.0000 24309.2599 -37068.1915 308.9252 -61377.4514 -36902.2690 309.5883 -439.4514 -411.7861 353521.7600 17.6888 17.5290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47900000 LDB: ============= START OF LOAD BALANCING ============== 85426.9 LDB: ============== END OF LOAD BALANCING =============== 85426.9 LDB: =============== DONE WITH MIGRATION ================ 85426.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85427.3 LDB: Largest compute 3083 load 0.043525 is 13.3% of average load 0.326785 LDB: Average compute 0.011166 is 3.4% of average load 0.326785 LDB: TIME 85427.3 LOAD: AVG 0.326785 MAX 0.354493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85427.3 LOAD: AVG 0.326785 MAX 0.354493 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85427.3 LOAD: AVG 0.326785 MAX 0.344407 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85427.3 LDB: =============== DONE WITH MIGRATION ================ 85427.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47900500 133.404 159.896 -7.26257 159.896 -164.637 11.54 -7.26257 11.54 136.879 GPRESSURE: 47900500 233.223 62.1106 15.9547 91.6877 -74.5573 -98.8184 46.2651 -134.159 32.8227 PRESSAVG: 47900500 22.2886 -0.030034 30.5425 -0.030034 -39.5918 -21.0432 30.5425 -21.0432 -26.0405 GPRESSAVG: 47900500 22.4247 -0.969462 29.2724 0.323334 -38.3491 -19.3186 32.4031 -21.0089 -25.0917 TIMING: 47900500 CPU: 85428.1, 0.00920331/step Wall: 85428.1, 0.00920331/step, 5.36732 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47900500 1872.0791 10586.0377 6860.1192 82.8509 -81865.8438 840.5871 0.0000 0.0000 24822.6828 -36801.4869 315.4499 -61624.1697 -36624.1919 311.5110 35.2154 63.8294 352194.2968 -14.4479 -13.6720 PRESSURE: 47901000 268.334 -59.028 25.8769 -59.028 13.9054 213.369 25.8769 213.369 161.053 GPRESSURE: 47901000 89.8125 -43.412 162.842 13.2779 254.959 139.725 50.4196 24.4526 105.03 PRESSAVG: 47901000 -28.9474 -3.06574 -0.889981 -3.06574 14.7521 24.9573 -0.889981 24.9573 21.4531 GPRESSAVG: 47901000 -29.3242 -4.39387 -1.9696 -2.75707 16.2815 25.6626 -0.325016 25.6084 23.2906 TIMING: 47901000 CPU: 85432.7, 0.00920237/step Wall: 85432.7, 0.00920237/step, 5.36549 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47901000 1909.6627 10339.6007 6924.2665 94.3422 -81533.7981 803.8763 0.0000 0.0000 24344.3915 -37117.6581 309.3717 -61462.0496 -36937.6041 311.4220 147.7640 149.9336 351533.8705 2.4193 3.4160 PRESSURE: 47901500 -96.4883 -115.765 -135.593 -115.765 345.704 -89.233 -135.593 -89.233 342.168 GPRESSURE: 47901500 25.9866 -131.101 -153.239 -43.4882 246.111 -30.9782 -199.939 -45.71 351.604 PRESSAVG: 47901500 49.7177 -23.8185 -17.116 -23.8185 -48.8017 -21.5521 -17.116 -21.5521 -2.23787 GPRESSAVG: 47901500 51.7127 -23.8427 -12.6454 -23.9465 -52.3625 -21.5191 -17.6802 -20.1706 -2.28755 TIMING: 47901500 CPU: 85437.3, 0.00920898/step Wall: 85437.3, 0.00920898/step, 5.36807 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47901500 1890.1284 10560.3779 6922.4609 88.5486 -81670.2518 730.5125 0.0000 0.0000 24492.7853 -36985.4381 311.2575 -61478.2234 -36806.7171 310.1899 197.1281 207.9005 351693.9602 -0.4406 -0.9791 LDB: ============= START OF LOAD BALANCING ============== 85441.6 LDB: ============== END OF LOAD BALANCING =============== 85441.6 LDB: =============== DONE WITH MIGRATION ================ 85441.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85442 LDB: Largest compute 1040 load 0.044473 is 13.6% of average load 0.327671 LDB: Average compute 0.011193 is 3.4% of average load 0.327671 LDB: TIME 85442 LOAD: AVG 0.327671 MAX 0.361103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85442 LOAD: AVG 0.327671 MAX 0.361103 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85442 LOAD: AVG 0.327671 MAX 0.3454 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85442 LDB: =============== DONE WITH MIGRATION ================ 85442 Info: useSync: 1 useProxySync: 0 PRESSURE: 47902000 100.24 -122.336 -338.65 -122.336 -309.665 -35.6807 -338.65 -35.6807 -344.276 GPRESSURE: 47902000 91.1638 -88.7362 -418.089 -31.1398 -332.548 -73.0026 -398.77 143.17 -297.886 PRESSAVG: 47902000 10.485 23.5704 -35.032 23.5704 17.6098 -18.024 -35.032 -18.024 -13.256 GPRESSAVG: 47902000 9.51864 26.1332 -36.7646 22.4163 19.0724 -18.0979 -34.7371 -19.6311 -13.9776 TIMING: 47902000 CPU: 85442, 0.00926357/step Wall: 85442, 0.00926357/step, 5.3986 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47902000 1951.4592 10519.6456 6955.2000 86.0636 -81545.4926 758.9361 0.0000 0.0000 24380.9421 -36893.2461 309.8362 -61274.1882 -36711.0066 310.9413 -184.5670 -179.7567 351829.6923 4.9463 4.8712 PRESSURE: 47902500 -77.3888 -68.1197 16.4744 -68.1197 -326.57 -314.951 16.4744 -314.951 -104.747 GPRESSURE: 47902500 -31.2309 -83.7143 61.3882 -164.28 -335.472 -349.459 84.9359 -222.108 -88.9615 PRESSAVG: 47902500 64.2939 31.1943 14.6093 31.1943 -2.30345 -23.2863 14.6093 -23.2863 1.74459 GPRESSAVG: 47902500 66.9355 30.0843 13.2439 30.1487 -4.42871 -23.8531 14.9009 -24.3352 2.01915 TIMING: 47902500 CPU: 85446.6, 0.00922325/step Wall: 85446.6, 0.00922325/step, 5.37382 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47902500 1875.7866 10387.6764 6952.3750 90.9370 -81296.3815 624.5835 0.0000 0.0000 24390.8679 -36974.1551 309.9623 -61365.0230 -36790.3332 310.7138 -169.5685 -151.8881 351681.5106 21.2450 21.5086 PRESSURE: 47903000 362.313 -172.949 578.018 -172.949 -65.4462 -36.2484 578.018 -36.2484 -281.271 GPRESSURE: 47903000 412.796 -78.5996 540.078 -146.254 -112.722 117.898 507.608 -54.4449 -195.844 PRESSAVG: 47903000 -32.0112 -8.94969 -4.10603 -8.94969 -9.40482 -7.10574 -4.10603 -7.10574 -31.3647 GPRESSAVG: 47903000 -31.396 -8.04523 -5.84142 -9.32214 -7.71321 -7.10581 -2.69274 -6.89519 -29.8316 TIMING: 47903000 CPU: 85451.2, 0.00920641/step Wall: 85451.2, 0.00920641/step, 5.36273 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47903000 1923.7496 10476.1560 6863.1287 96.6059 -81241.7608 634.2046 0.0000 0.0000 24560.5132 -36687.4028 312.1182 -61247.9160 -36517.4857 310.3151 5.1986 34.7435 351665.2971 -24.2602 -22.9803 LDB: ============= START OF LOAD BALANCING ============== 85456.4 LDB: ============== END OF LOAD BALANCING =============== 85456.4 LDB: =============== DONE WITH MIGRATION ================ 85456.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85456.8 LDB: Largest compute 1338 load 0.042100 is 12.8% of average load 0.328953 LDB: Average compute 0.011216 is 3.4% of average load 0.328953 LDB: TIME 85456.8 LOAD: AVG 0.328953 MAX 0.358338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85456.8 LOAD: AVG 0.328953 MAX 0.358338 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85456.8 LOAD: AVG 0.328953 MAX 0.346787 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85456.8 LDB: =============== DONE WITH MIGRATION ================ 85456.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47903500 -188.63 -215.415 113.479 -215.415 152.939 -105.273 113.479 -105.273 -5.35699 GPRESSURE: 47903500 -164.486 68.093 139.837 -296.983 205.821 -81.6126 149.194 -96.5305 -25.586 PRESSAVG: 47903500 -33.5874 -24.2465 -49.3736 -24.2465 -12.7186 -43.5184 -49.3736 -43.5184 28.9944 GPRESSAVG: 47903500 -32.675 -24.6379 -49.6924 -24.6687 -12.5959 -41.1627 -47.676 -43.4114 28.7571 TIMING: 47903500 CPU: 85455.8, 0.00925021/step Wall: 85455.8, 0.00925021/step, 5.38696 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47903500 1913.0009 10499.2847 6890.8176 93.5845 -81386.1958 651.1102 0.0000 0.0000 24430.7943 -36907.6037 310.4697 -61338.3979 -36727.5470 312.1480 -13.6827 5.2497 350294.8555 -5.7705 -5.5046 PRESSURE: 47904000 -89.2082 -257.258 279.115 -257.258 -151.537 2.0587 279.115 2.0587 -18.5565 GPRESSURE: 47904000 -11.4928 -185.437 345.032 -129.303 -148.021 124.995 266.739 -14.4589 -11.8108 PRESSAVG: 47904000 76.9459 -61.9458 1.98877 -61.9458 -65.5331 -15.498 1.98877 -15.498 26.0747 GPRESSAVG: 47904000 75.6805 -62.9697 3.06147 -60.7339 -64.9725 -14.0972 0.259664 -15.3454 25.5497 TIMING: 47904000 CPU: 85460.4, 0.00925174/step Wall: 85460.4, 0.00925174/step, 5.38657 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47904000 1903.6954 10432.5655 6881.3217 86.0067 -81177.1937 409.0497 0.0000 0.0000 24162.6738 -37301.8810 307.0624 -61464.5548 -37125.2453 309.7227 -86.4340 -57.1082 350857.2768 12.4959 12.0859 PRESSURE: 47904500 -153.133 31.8388 -62.6252 31.8388 61.8209 -27.324 -62.6252 -27.324 -827.942 GPRESSURE: 47904500 -130.727 41.1191 -47.8691 150.443 4.80576 -42.082 -28.9186 122.279 -702.828 PRESSAVG: 47904500 3.46655 -29.2002 -17.6574 -29.2002 8.20968 -57.1703 -17.6574 -57.1703 11.9527 GPRESSAVG: 47904500 4.42163 -27.1013 -16.4537 -30.004 7.90887 -58.9165 -17.4988 -55.0912 10.8305 TIMING: 47904500 CPU: 85465, 0.00919425/step Wall: 85465, 0.00919425/step, 5.35182 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47904500 1961.2542 10407.2313 6892.1182 90.8734 -81399.1651 475.0531 0.0000 0.0000 24402.0532 -37170.5817 310.1045 -61572.6349 -36995.0366 308.5382 -306.4181 -276.2497 350897.9622 7.8763 7.7203 LDB: ============= START OF LOAD BALANCING ============== 85471.2 LDB: ============== END OF LOAD BALANCING =============== 85471.2 LDB: =============== DONE WITH MIGRATION ================ 85471.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85471.6 LDB: Largest compute 454 load 0.041558 is 12.7% of average load 0.328233 LDB: Average compute 0.011196 is 3.4% of average load 0.328233 LDB: TIME 85471.6 LOAD: AVG 0.328233 MAX 0.361114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85471.6 LOAD: AVG 0.328233 MAX 0.361114 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85471.6 LOAD: AVG 0.328233 MAX 0.345459 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85471.6 LDB: =============== DONE WITH MIGRATION ================ 85471.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47905000 WRITING COORDINATES TO RESTART FILE AT STEP 47905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47905000 -231.854 462.344 38.1985 462.344 486.926 216.596 38.1985 216.596 19.0724 GPRESSURE: 47905000 -278.022 225.929 16.778 405.125 544.495 329.754 26.4908 126.587 54.3173 PRESSAVG: 47905000 52.3534 -23.1085 16.7942 -23.1085 -73.179 -0.134749 16.7942 -0.134749 3.74988 GPRESSAVG: 47905000 48.8339 -23.1729 14.8504 -24.3445 -72.211 -0.330274 14.8653 -0.0395283 3.49441 TIMING: 47905000 CPU: 85469.7, 0.00931745/step Wall: 85469.7, 0.00931745/step, 5.42224 hours remaining, 3938.851562 MB of memory 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 1900.4334 10416.1323 6988.5771 95.8493 -81413.8791 619.8172 0.0000 0.0000 24358.6379 -37034.4319 309.5527 -61393.0698 -36872.6701 309.9101 91.3814 106.9302 350606.2791 -5.6919 -6.6276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47905000 PRESSURE: 47905500 -226.429 -127.324 85.4436 -127.324 386.349 -44.57 85.4436 -44.57 698.388 GPRESSURE: 47905500 -5.85391 -284.433 -67.7309 4.53183 417.727 -44.1595 200.258 -132.396 474.581 PRESSAVG: 47905500 16.0352 -28.8039 41.2624 -28.8039 8.80081 77.712 41.2624 77.712 13.9488 GPRESSAVG: 47905500 16.2916 -30.4464 40.1036 -28.413 8.66299 79.3544 41.9497 77.0997 14.5909 TIMING: 47905500 CPU: 85474.3, 0.00927343/step Wall: 85474.3, 0.00927343/step, 5.39533 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47905500 1883.1407 10541.0435 6933.4592 84.1852 -81878.4980 812.9371 0.0000 0.0000 24300.3631 -37323.3692 308.8122 -61623.7323 -37143.9983 308.8608 286.1025 295.4846 350053.6532 12.9283 13.1818 PRESSURE: 47906000 -79.2314 -138.245 -289.451 -138.245 4.895 166.842 -289.451 166.842 464.134 GPRESSURE: 47906000 34.0836 -62.2088 -158.463 0.497492 -10.6947 119.376 -217.106 150.389 420.041 PRESSAVG: 47906000 68.8049 11.2867 -20.1499 11.2867 -30.7322 15.2411 -20.1499 15.2411 19.1722 GPRESSAVG: 47906000 67.5642 13.738 -20.1642 10.381 -30.2998 14.9387 -21.9937 14.9995 18.934 TIMING: 47906000 CPU: 85479, 0.00927688/step Wall: 85479, 0.00927689/step, 5.39606 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47906000 1896.7165 10431.6996 6935.3675 92.5661 -81242.3587 637.3620 0.0000 0.0000 24301.0407 -36947.6064 308.8208 -61248.6470 -36761.0163 309.7925 129.9327 147.8100 351509.9902 19.0816 18.7328 PRESSURE: 47906500 191.792 503.157 259.481 503.157 223.702 9.35515 259.481 9.35515 -344.809 GPRESSURE: 47906500 118.342 453.107 348.188 320.412 193.83 92.9104 326.224 45.3294 -177.843 PRESSAVG: 47906500 65.0832 37.2337 -42.3987 37.2337 -132.775 -3.86054 -42.3987 -3.86054 -24.1579 GPRESSAVG: 47906500 66.0609 34.0196 -44.7158 40.3063 -133.347 -3.46943 -42.3937 -2.73327 -23.4481 TIMING: 47906500 CPU: 85483.6, 0.00924131/step Wall: 85483.6, 0.00924131/step, 5.37408 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47906500 1919.6390 10435.5023 6921.9701 103.0222 -81309.9709 629.8970 0.0000 0.0000 24434.3056 -36865.6348 310.5143 -61299.9404 -36684.4629 309.7190 23.5619 44.7764 352051.3162 -30.6165 -30.2446 LDB: ============= START OF LOAD BALANCING ============== 85486 LDB: ============== END OF LOAD BALANCING =============== 85486 LDB: =============== DONE WITH MIGRATION ================ 85486 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85486.4 LDB: Largest compute 454 load 0.044054 is 13.5% of average load 0.327324 LDB: Average compute 0.011198 is 3.4% of average load 0.327324 LDB: TIME 85486.4 LOAD: AVG 0.327324 MAX 0.353308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85486.4 LOAD: AVG 0.327324 MAX 0.353308 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85486.4 LOAD: AVG 0.327324 MAX 0.344617 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85486.4 LDB: =============== DONE WITH MIGRATION ================ 85486.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47907000 766.549 62.7496 9.81243 62.7496 432.685 -88.0332 9.81243 -88.0332 133.086 GPRESSURE: 47907000 780.584 -39.9468 86.0203 -64.4637 475.686 -212.397 -69.3856 65.9437 111.409 PRESSAVG: 47907000 70.537 31.6492 7.57023 31.6492 -42.5938 29.5765 7.57023 29.5765 -1.03338 GPRESSAVG: 47907000 71.3777 33.244 6.00491 30.8912 -42.9679 30.6065 8.41268 27.8302 -1.36473 TIMING: 47907000 CPU: 85488.2, 0.00928897/step Wall: 85488.2, 0.00928897/step, 5.4005 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47907000 1910.6674 10444.3168 6949.8892 84.9333 -81483.7778 825.0233 0.0000 0.0000 24387.8234 -36881.1245 309.9236 -61268.9479 -36702.6191 309.7609 444.1066 455.8932 350839.1934 8.9699 9.0150 PRESSURE: 47907500 13.7141 -156.982 109.582 -156.982 360.601 -114.082 109.582 -114.082 507.174 GPRESSURE: 47907500 49.3773 -74.3891 54.6078 -155.303 510.457 -109.143 -90.4505 -232.258 346.953 PRESSAVG: 47907500 20.6308 11.2584 -40.8088 11.2584 -39.0346 -0.488762 -40.8088 -0.488762 -25.762 GPRESSAVG: 47907500 20.4428 13.4934 -38.8863 12.0056 -37.6556 -1.03978 -43.3181 -1.06607 -27.1646 TIMING: 47907500 CPU: 85492.8, 0.00922593/step Wall: 85492.8, 0.00922593/step, 5.36257 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47907500 1910.7240 10614.5182 6947.2545 93.3522 -81217.4710 681.1791 0.0000 0.0000 24365.7165 -36604.7265 309.6427 -60970.4430 -36431.7030 311.2224 293.8298 302.2623 351594.6441 -14.7219 -14.7925 PRESSURE: 47908000 409.872 375.899 55.4645 375.899 -118.285 180.582 55.4645 180.582 -222.513 GPRESSURE: 47908000 394.98 141.308 178.095 232.259 -124.694 58.7298 115.221 77.593 -255.293 PRESSAVG: 47908000 58.3423 -7.3329 -29.5244 -7.3329 -48.1792 24.1875 -29.5244 24.1875 17.1237 GPRESSAVG: 47908000 58.7312 -10.0737 -31.553 -7.06023 -48.7731 25.0205 -27.6962 25.1775 19.0676 TIMING: 47908000 CPU: 85497.5, 0.00923895/step Wall: 85497.5, 0.00923895/step, 5.36886 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47908000 1893.6409 10376.8462 6936.6398 93.9136 -81343.6029 657.0923 0.0000 0.0000 24636.8877 -36748.5824 313.0888 -61385.4701 -36569.8210 312.0475 23.0248 4.9978 349560.5786 9.0956 9.6752 LDB: ============= START OF LOAD BALANCING ============== 85500.9 LDB: ============== END OF LOAD BALANCING =============== 85500.9 LDB: =============== DONE WITH MIGRATION ================ 85500.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85501.2 LDB: Largest compute 454 load 0.041939 is 12.7% of average load 0.329603 LDB: Average compute 0.011217 is 3.4% of average load 0.329603 LDB: TIME 85501.2 LOAD: AVG 0.329603 MAX 0.357594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85501.2 LOAD: AVG 0.329603 MAX 0.357594 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85501.2 LOAD: AVG 0.329603 MAX 0.346971 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85501.2 LDB: =============== DONE WITH MIGRATION ================ 85501.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47908500 -258.841 11.7976 137.643 11.7976 -740.013 167.98 137.643 167.98 -386.45 GPRESSURE: 47908500 -210.153 -75.6098 -30.5783 -102.327 -685.431 260.221 -38.2106 22.5536 -450.901 PRESSAVG: 47908500 46.9278 18.7656 10.4017 18.7656 -15.8583 19.8359 10.4017 19.8359 -0.00375611 GPRESSAVG: 47908500 45.0484 18.977 10.9817 19.0451 -15.559 20.7213 8.90984 20.3219 -1.1677 TIMING: 47908500 CPU: 85502.1, 0.00928364/step Wall: 85502.1, 0.00928364/step, 5.39353 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47908500 1935.1257 10599.6854 6926.2162 105.2394 -81257.6545 546.4324 0.0000 0.0000 24791.9115 -36353.0439 315.0588 -61144.9554 -36164.3755 312.6445 -461.7680 -448.8284 351661.7095 10.3552 9.4406 PRESSURE: 47909000 -311.643 -211.831 -242.281 -211.831 -61.2079 -240.239 -242.281 -240.239 -42.7843 GPRESSURE: 47909000 -276.726 -219.252 -272.508 -228.668 48.8655 -245.143 -24.0027 2.08915 -65.3868 PRESSAVG: 47909000 72.8531 23.8996 13.7899 23.8996 -43.1752 -21.7053 13.7899 -21.7053 8.58806 GPRESSAVG: 47909000 72.4122 24.3942 14.0405 24.0407 -40.4503 -23.9124 13.8145 -21.345 7.9101 TIMING: 47909000 CPU: 85506.7, 0.00924635/step Wall: 85506.7, 0.00924635/step, 5.37059 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47909000 1889.4735 10459.7618 6984.4774 104.6951 -81176.9190 624.5839 0.0000 0.0000 24559.4220 -36554.5054 312.1043 -61113.9274 -36375.3819 311.8675 -138.5452 -97.7492 352199.1427 12.7553 13.2907 PRESSURE: 47909500 -22.616 408.638 -249.251 408.638 -372.207 27.1669 -249.251 27.1669 746.819 GPRESSURE: 47909500 -40.9834 317.203 -230.521 380.044 -314.845 96.7495 -153.939 129.208 680.758 PRESSAVG: 47909500 55.7262 28.2966 -56.8761 28.2966 -35.9011 -12.4114 -56.8761 -12.4114 -0.116173 GPRESSAVG: 47909500 55.9382 29.9434 -56.1945 27.7335 -35.2127 -10.5212 -54.7666 -13.4632 0.0182034 TIMING: 47909500 CPU: 85511.4, 0.00925106/step Wall: 85511.4, 0.00925106/step, 5.37204 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47909500 1909.5089 10558.5975 6982.3574 105.9946 -81250.0820 737.8587 0.0000 0.0000 24304.2786 -36651.4863 308.8619 -60955.7650 -36475.2206 311.6933 117.3320 108.3099 352218.2368 6.5696 6.9146 LDB: ============= START OF LOAD BALANCING ============== 85515.7 LDB: ============== END OF LOAD BALANCING =============== 85515.7 LDB: =============== DONE WITH MIGRATION ================ 85515.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85516 LDB: Largest compute 3084 load 0.042983 is 13.1% of average load 0.328772 LDB: Average compute 0.011252 is 3.4% of average load 0.328772 LDB: TIME 85516 LOAD: AVG 0.328772 MAX 0.353669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85516 LOAD: AVG 0.328772 MAX 0.353669 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85516 LOAD: AVG 0.328772 MAX 0.346388 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85516 LDB: =============== DONE WITH MIGRATION ================ 85516 Info: useSync: 1 useProxySync: 0 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 -51.0437 -151.601 38.9831 -151.601 -290.759 -387.478 38.9831 -387.478 659.94 GPRESSURE: 47910000 8.22535 -54.2828 3.00779 -128.628 -132.448 -381.56 106.412 -322.755 475.929 PRESSAVG: 47910000 -3.91111 14.7667 -46.7897 14.7667 18.5492 -42.6432 -46.7897 -42.6432 39.5429 GPRESSAVG: 47910000 -4.46186 14.0595 -44.7253 15.8491 18.6303 -44.8973 -47.3466 -42.3783 38.8443 TIMING: 47910000 CPU: 85516, 0.00926425/step Wall: 85516, 0.00926424/step, 5.37841 hours remaining, 3938.851562 MB of memory 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 1874.5940 10381.2924 6911.7640 92.5581 -81273.5231 581.0235 0.0000 0.0000 24673.3212 -36758.9699 313.5518 -61432.2911 -36586.4055 311.9952 106.0456 117.2354 350099.7046 18.0603 17.6709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47910000 PRESSURE: 47910500 -38.3775 16.4003 226.319 16.4003 -429.88 -433.267 226.319 -433.267 268.504 GPRESSURE: 47910500 -5.21599 36.4826 420.169 -99.5181 -437.749 -334.184 134.339 -383.019 337.398 PRESSAVG: 47910500 30.7283 13.4622 -3.16837 13.4622 -51.503 -79.3819 -3.16837 -79.3819 5.8422 GPRESSAVG: 47910500 28.4742 15.3925 -3.09238 12.9957 -53.3985 -79.5024 -4.34274 -77.1836 6.36729 TIMING: 47910500 CPU: 85520.6, 0.00928158/step Wall: 85520.6, 0.00928158/step, 5.38719 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47910500 1860.9345 10504.6617 6931.3879 95.1711 -81161.9363 460.3179 0.0000 0.0000 24448.9772 -36860.4860 310.7008 -61309.4632 -36691.3226 311.2871 -66.5845 -35.1892 350703.9240 -4.9775 -6.1857 PRESSURE: 47911000 86.607 -380.187 -45.9013 -380.187 -4.61076 -270.551 -45.9013 -270.551 -159.041 GPRESSURE: 47911000 8.23337 -489.325 -89.6912 -386.362 -15.2594 -455.387 -74.209 -331.835 -8.95343 PRESSAVG: 47911000 7.21884 -33.7658 25.0773 -33.7658 -17.1297 -84.6343 25.0773 -84.6343 33.8398 GPRESSAVG: 47911000 7.39997 -33.7219 26.6801 -34.7729 -17.0401 -84.9252 24.7385 -85.6229 32.5524 TIMING: 47911000 CPU: 85525.3, 0.00926205/step Wall: 85525.3, 0.00926205/step, 5.37456 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47911000 1940.2088 10425.1857 6907.8979 95.0039 -81213.5527 657.4838 0.0000 0.0000 24208.8025 -36978.9702 307.6486 -61187.7727 -36811.7286 310.7475 -25.6814 -5.3265 350379.3078 7.9763 7.6374 LDB: ============= START OF LOAD BALANCING ============== 85530.5 LDB: ============== END OF LOAD BALANCING =============== 85530.5 LDB: =============== DONE WITH MIGRATION ================ 85530.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85530.9 LDB: Largest compute 1040 load 0.041584 is 12.6% of average load 0.329051 LDB: Average compute 0.011213 is 3.4% of average load 0.329051 LDB: TIME 85530.9 LOAD: AVG 0.329051 MAX 0.365889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85530.9 LOAD: AVG 0.329051 MAX 0.365889 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85530.9 LOAD: AVG 0.329051 MAX 0.34688 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85530.9 LDB: =============== DONE WITH MIGRATION ================ 85530.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47911500 40.6295 316.481 115.351 316.481 -181.998 251.905 115.351 251.905 416.646 GPRESSURE: 47911500 -33.6667 355.61 -28.5183 369.497 -183.476 85.8478 68.0188 122.652 479.809 PRESSAVG: 47911500 -24.3763 62.9197 -14.7998 62.9197 20.6014 -6.37019 -14.7998 -6.37019 -13.9573 GPRESSAVG: 47911500 -23.3377 64.7455 -14.1522 63.0792 20.3953 -6.2478 -15.124 -7.2415 -15.6701 TIMING: 47911500 CPU: 85529.9, 0.00932755/step Wall: 85529.9, 0.00932755/step, 5.41128 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47911500 1888.2691 10454.5452 6829.9732 92.6334 -81488.8828 824.7118 0.0000 0.0000 24512.5390 -36886.2111 311.5085 -61398.7501 -36701.8225 310.3826 91.7591 87.5557 350844.9268 -5.9107 -6.2042 PRESSURE: 47912000 -150.999 -189.217 -51.3538 -189.217 654.616 61.8377 -51.3538 61.8377 260.016 GPRESSURE: 47912000 -39.8229 -283.185 -73.8064 -100.09 643.734 -58.0674 -62.2668 171.378 240.718 PRESSAVG: 47912000 56.2178 -7.79636 44.2089 -7.79636 22.0293 -10.5369 44.2089 -10.5369 5.53212 GPRESSAVG: 47912000 56.0843 -6.52545 44.9097 -6.83431 22.5379 -11.8793 44.6871 -10.2548 4.98348 TIMING: 47912000 CPU: 85534.6, 0.00928126/step Wall: 85534.6, 0.00928126/step, 5.38313 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47912000 1929.7652 10404.5401 6846.9828 82.6892 -81154.3066 737.3529 0.0000 0.0000 24665.4514 -36487.5250 313.4518 -61152.9764 -36301.4804 311.5472 254.5446 281.5430 352151.7233 27.9264 27.8686 PRESSURE: 47912500 486.945 -328.592 217.046 -328.592 487.233 59.5928 217.046 59.5928 -147.593 GPRESSURE: 47912500 589.127 -61.1168 97.4047 -272.369 436.712 7.29686 156.944 -57.2632 -115.402 PRESSAVG: 47912500 -6.3209 81.31 -54.2456 81.31 15.9067 39.1854 -54.2456 39.1854 6.489 GPRESSAVG: 47912500 -8.00322 81.1262 -55.3792 81.4403 15.5478 40.879 -51.9908 37.6785 6.02947 TIMING: 47912500 CPU: 85539.2, 0.00919872/step Wall: 85539.2, 0.00919872/step, 5.33398 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47912500 1922.2345 10465.0449 6885.2722 91.3506 -81042.5763 491.0378 0.0000 0.0000 24340.3405 -36847.2958 309.3202 -61187.6363 -36672.5301 311.8828 275.5281 303.4788 351393.5144 5.3583 4.5247 LDB: ============= START OF LOAD BALANCING ============== 85545.3 LDB: ============== END OF LOAD BALANCING =============== 85545.3 LDB: =============== DONE WITH MIGRATION ================ 85545.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85545.7 LDB: Largest compute 454 load 0.042968 is 13.1% of average load 0.328090 LDB: Average compute 0.011170 is 3.4% of average load 0.328090 LDB: TIME 85545.7 LOAD: AVG 0.32809 MAX 0.352396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85545.7 LOAD: AVG 0.32809 MAX 0.352396 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85545.7 LOAD: AVG 0.32809 MAX 0.345344 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85545.7 LDB: =============== DONE WITH MIGRATION ================ 85545.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47913000 131.792 -261.069 138.107 -261.069 363.252 -255.061 138.107 -255.061 154.151 GPRESSURE: 47913000 166.176 -246.963 171.472 -262.551 393.637 -108.38 52.9206 -195.749 233.694 PRESSAVG: 47913000 -30.7376 -4.92622 -7.63465 -4.92622 4.72824 2.22002 -7.63465 2.22002 -22.5769 GPRESSAVG: 47913000 -33.6822 -7.20974 -7.76002 -3.29382 4.15379 3.55266 -5.17747 0.551289 -21.975 TIMING: 47913000 CPU: 85543.8, 0.00921884/step Wall: 85543.8, 0.00921884/step, 5.34437 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47913000 1873.8538 10494.7149 6909.9389 93.0940 -81250.1793 607.7349 0.0000 0.0000 24512.7777 -36758.0651 311.5116 -61270.8428 -36570.9655 310.7683 216.3984 264.5025 351939.2296 -16.1954 -17.1678 PRESSURE: 47913500 390.13 371.016 41.7018 371.016 574.71 116.794 41.7018 116.794 742.154 GPRESSURE: 47913500 338.434 272.136 123.961 403.859 705.361 92.8961 57.5102 182.591 761.464 PRESSAVG: 47913500 -0.0358722 62.2502 -1.10562 62.2502 37.6066 60.3629 -1.10562 60.3629 8.09974 GPRESSAVG: 47913500 -0.486599 62.2023 0.251493 63.6899 37.1341 59.9158 -2.14851 58.6382 8.5889 TIMING: 47913500 CPU: 85548.4, 0.00922423/step Wall: 85548.4, 0.00922423/step, 5.34621 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47913500 1847.4194 10319.9465 6853.5116 91.6016 -81570.7531 797.3638 0.0000 0.0000 24349.3571 -37311.5531 309.4348 -61660.9102 -37126.7076 310.6396 568.9981 601.7530 350938.8491 15.2235 15.0788 PRESSURE: 47914000 155.265 -5.8405 114.249 -5.8405 160.489 -37.8904 114.249 -37.8904 -12.4307 GPRESSURE: 47914000 164.639 -57.3161 2.84734 -40.8127 152.95 -91.1563 -70.4343 -25.2783 83.9663 PRESSAVG: 47914000 81.081 2.34597 -75.2033 2.34597 -28.6062 7.4258 -75.2033 7.4258 -10.1419 GPRESSAVG: 47914000 80.2914 2.51235 -75.5974 3.97967 -28.1996 7.10858 -74.4978 10.5712 -9.96592 TIMING: 47914000 CPU: 85553, 0.00920761/step Wall: 85553, 0.00920761/step, 5.3353 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47914000 1899.7634 10394.3358 6888.7891 88.7524 -81393.7126 593.5224 0.0000 0.0000 24239.6191 -37288.9304 308.0402 -61528.5495 -37109.8361 308.7476 101.1077 133.8516 351266.7249 14.1110 14.0420 PRESSURE: 47914500 233.528 -292.39 391.131 -292.39 410.358 29.1814 391.131 29.1814 311.029 GPRESSURE: 47914500 218.003 -128.696 341.061 -211.891 434.494 -11.9091 380.864 47.3258 293.927 PRESSAVG: 47914500 38.2338 41.1771 23.3103 41.1771 12.1377 57.4048 23.3103 57.4048 -11.2266 GPRESSAVG: 47914500 38.4439 42.4799 24.6711 39.8222 12.0147 60.4745 22.8635 56.0444 -10.1 TIMING: 47914500 CPU: 85557.6, 0.00918832/step Wall: 85557.6, 0.00918832/step, 5.32284 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47914500 1860.4482 10461.2358 6933.4326 98.4619 -81320.0152 507.8438 0.0000 0.0000 24456.9788 -37001.6141 310.8025 -61458.5929 -36830.4028 310.2067 318.3053 315.4747 348180.3728 13.0483 13.4528 LDB: ============= START OF LOAD BALANCING ============== 85560 LDB: ============== END OF LOAD BALANCING =============== 85560 LDB: =============== DONE WITH MIGRATION ================ 85560 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85560.4 LDB: Largest compute 732 load 0.044838 is 13.6% of average load 0.328936 LDB: Average compute 0.011269 is 3.4% of average load 0.328936 LDB: TIME 85560.4 LOAD: AVG 0.328936 MAX 0.358317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85560.4 LOAD: AVG 0.328936 MAX 0.358317 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85560.4 LOAD: AVG 0.328936 MAX 0.346725 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85560.4 LDB: =============== DONE WITH MIGRATION ================ 85560.4 Info: useSync: 1 useProxySync: 0 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 -331.567 6.55356 -272.806 6.55356 -240.992 41.8988 -272.806 41.8988 -43.4119 GPRESSURE: 47915000 -392.909 41.7271 -110.569 158.416 -79.8253 -48.6615 -186.181 120.993 31.0013 PRESSAVG: 47915000 47.961 49.7495 20.8178 49.7495 -41.9625 29.1676 20.8178 29.1676 -10.2094 GPRESSAVG: 47915000 45.9519 47.8079 19.7605 50.4656 -40.6814 26.9051 22.4762 30.8374 -10.5924 TIMING: 47915000 CPU: 85562.3, 0.00934368/step Wall: 85562.3, 0.00934368/step, 5.41155 hours remaining, 3938.851562 MB of memory 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 1928.1439 10334.3577 6934.6404 90.7212 -81338.5713 439.5541 0.0000 0.0000 24328.4920 -37282.6620 309.1696 -61611.1540 -37101.4316 309.8363 -205.3235 -147.2443 350152.7272 -1.4037 -1.7740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47915000 PRESSURE: 47915500 404.31 -81.3253 -34.5849 -81.3253 116.993 -369.072 -34.5849 -369.072 -39.8003 GPRESSURE: 47915500 333.22 -54.3814 33.2825 -110.808 200.176 -490.313 -107.792 -384.099 -23.523 PRESSAVG: 47915500 -45.6357 -38.9791 -48.5105 -38.9791 22.6997 46.9643 -48.5105 46.9643 -8.86388 GPRESSAVG: 47915500 -45.227 -39.2313 -46.4235 -37.2012 21.7979 44.4597 -49.4003 48.4007 -7.01578 TIMING: 47915500 CPU: 85566.9, 0.0093483/step Wall: 85566.9, 0.0093483/step, 5.41292 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47915500 1934.7309 10532.6580 6909.9203 89.8415 -82096.8297 808.8200 0.0000 0.0000 24352.7769 -37468.0822 309.4783 -61820.8591 -37278.2668 308.4846 160.5012 169.9578 349420.0053 -10.6000 -10.1483 PRESSURE: 47916000 905.414 83.1089 364.517 83.1089 697.835 -307.569 364.517 -307.569 347.071 GPRESSURE: 47916000 954.995 231.414 305.63 -69.388 764.714 -246.143 350.002 -510.919 336.888 PRESSAVG: 47916000 42.415 -18.2388 70.7946 -18.2388 18.4091 13.3989 70.7946 13.3989 3.24478 GPRESSAVG: 47916000 45.093 -16.0173 71.0582 -19.726 19.3186 14.568 72.2643 12.2055 2.57562 TIMING: 47916000 CPU: 85571.6, 0.00935631/step Wall: 85571.6, 0.00935631/step, 5.41626 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47916000 1879.5027 10496.2475 6960.9080 80.2244 -82115.3177 943.0347 0.0000 0.0000 24337.1615 -37418.2390 309.2798 -61755.4004 -37248.3624 308.0999 650.1066 685.5324 347501.2058 21.3563 22.3291 LDB: ============= START OF LOAD BALANCING ============== 85575 LDB: ============== END OF LOAD BALANCING =============== 85575 LDB: =============== DONE WITH MIGRATION ================ 85575 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85575.4 LDB: Largest compute 282 load 0.043371 is 13.2% of average load 0.328786 LDB: Average compute 0.011219 is 3.4% of average load 0.328786 LDB: TIME 85575.4 LOAD: AVG 0.328786 MAX 0.353522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85575.4 LOAD: AVG 0.328786 MAX 0.353522 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85575.4 LOAD: AVG 0.328786 MAX 0.346447 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85575.4 LDB: =============== DONE WITH MIGRATION ================ 85575.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47916500 -404.937 -64.7366 -73.8147 -64.7366 -137.661 271.653 -73.8147 271.653 -95.3045 GPRESSURE: 47916500 -299.775 288.897 -51.7715 -138.606 -187.132 245.676 -41.7816 362.875 -32.7893 PRESSAVG: 47916500 10.714 14.5289 -16.7843 14.5289 13.9472 45.7877 -16.7843 45.7877 11.1692 GPRESSAVG: 47916500 10.443 16.6629 -16.5875 15.6614 14.943 44.8453 -15.9102 41.728 11.9818 TIMING: 47916500 CPU: 85576.2, 0.00928686/step Wall: 85576.2, 0.00928687/step, 5.37477 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47916500 1910.5888 10360.2259 6880.0007 94.2339 -81720.7169 765.1391 0.0000 0.0000 24324.3564 -37386.1722 309.1171 -61710.5286 -37216.8230 308.5741 -212.6344 -173.2321 350088.5899 11.9434 12.4560 PRESSURE: 47917000 265.16 -155.598 -11.9677 -155.598 -279.489 100.415 -11.9677 100.415 -59.8107 GPRESSURE: 47917000 210.219 -71.3779 -117.033 -152.235 -213.381 243.157 -118.477 220.57 -45.3029 PRESSAVG: 47917000 -43.4166 -40.9105 4.27266 -40.9105 12.993 -8.6693 4.27266 -8.6693 -8.09964 GPRESSAVG: 47917000 -42.6 -42.2002 4.0734 -38.9014 14.6829 -8.50301 4.05553 -5.76239 -7.81171 TIMING: 47917000 CPU: 85580.9, 0.00923465/step Wall: 85580.9, 0.00923465/step, 5.34327 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47917000 1932.7104 10458.1051 6928.4171 87.3337 -81133.1303 405.3634 0.0000 0.0000 24292.4240 -37028.7766 308.7113 -61321.2007 -36860.4437 310.0747 -24.7133 -16.1552 350312.6043 -12.8411 -11.9096 PRESSURE: 47917500 -23.7407 26.9633 -111.771 26.9633 -445.315 97.0631 -111.771 97.0631 -192.731 GPRESSURE: 47917500 27.7226 13.561 42.792 159.342 -316.337 80.093 -182.522 74.1649 -239.861 PRESSAVG: 47917500 -48.2145 33.5333 -63.6816 33.5333 71.2396 -10.0538 -63.6816 -10.0538 5.48003 GPRESSAVG: 47917500 -46.0815 32.3262 -63.7331 32.7386 70.7003 -11.4548 -61.4102 -9.44627 5.90155 TIMING: 47917500 CPU: 85585.5, 0.00930288/step Wall: 85585.5, 0.00930288/step, 5.38146 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47917500 1879.2796 10491.4139 6957.3814 90.0629 -81208.4752 432.7853 0.0000 0.0000 24265.1006 -37092.4514 308.3641 -61357.5520 -36917.9583 310.1021 -220.5953 -176.1584 349679.6836 9.5017 10.1734 LDB: ============= START OF LOAD BALANCING ============== 85589.8 LDB: ============== END OF LOAD BALANCING =============== 85589.8 LDB: =============== DONE WITH MIGRATION ================ 85589.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85590.2 LDB: Largest compute 732 load 0.043745 is 13.3% of average load 0.328775 LDB: Average compute 0.011215 is 3.4% of average load 0.328775 LDB: TIME 85590.2 LOAD: AVG 0.328775 MAX 0.351803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85590.2 LOAD: AVG 0.328775 MAX 0.351803 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85590.2 LOAD: AVG 0.328775 MAX 0.346654 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85590.2 LDB: =============== DONE WITH MIGRATION ================ 85590.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47918000 -755.54 -126.323 47.3893 -126.323 -409.574 -79.0102 47.3893 -79.0102 -293.763 GPRESSURE: 47918000 -747.105 50.8816 67.09 -125.631 -393.051 -86.2875 -2.70047 -29.5155 -241.14 PRESSAVG: 47918000 -23.6126 47.442 -76.553 47.442 -10.0023 5.12992 -76.553 5.12992 3.06624 GPRESSAVG: 47918000 -24.3872 46.7553 -76.4437 47.4295 -10.936 7.34828 -77.1722 4.69644 4.15751 TIMING: 47918000 CPU: 85590.2, 0.00927383/step Wall: 85590.2, 0.00927383/step, 5.36337 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47918000 1842.0855 10530.4392 6916.1744 88.7355 -81265.6770 537.2494 0.0000 0.0000 24453.1625 -36897.8304 310.7540 -61350.9929 -36717.2012 309.9959 -486.2920 -460.4320 349949.9009 -10.1829 -10.3885 PRESSURE: 47918500 -538.978 -216.698 -217.026 -216.698 229.299 -103.775 -217.026 -103.775 281.785 GPRESSURE: 47918500 -440.903 -244.847 -155.864 -165.73 162.279 -95.792 -172.103 -53.1114 327.91 PRESSAVG: 47918500 -51.6164 27.5277 -21.9522 27.5277 32.3043 -24.4871 -21.9522 -24.4871 20.1233 GPRESSAVG: 47918500 -50.4426 27.2857 -19.8297 29.5362 32.1607 -26.2285 -22.7486 -23.2372 20.3446 TIMING: 47918500 CPU: 85594.8, 0.00925353/step Wall: 85594.8, 0.00925353/step, 5.35034 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47918500 1905.1062 10438.8142 6913.4032 94.6852 -81592.9677 778.6443 0.0000 0.0000 24693.1277 -36769.1869 313.8035 -61462.3145 -36588.1140 311.2893 -9.2980 16.4290 349813.1467 0.2704 0.6876 PRESSURE: 47919000 -195.789 219.704 192.455 219.704 185.258 -210.117 192.455 -210.117 344.86 GPRESSURE: 47919000 -80.2847 185.011 232.263 178.4 180.518 -402.554 22.344 -4.36387 266.489 PRESSAVG: 47919000 5.75038 14.3495 -10.8843 14.3495 7.44718 -4.38859 -10.8843 -4.38859 1.26064 GPRESSAVG: 47919000 4.9316 13.3169 -11.0748 13.6364 8.23103 -3.76806 -11.7272 -4.97928 0.89622 TIMING: 47919000 CPU: 85599.5, 0.009377/step Wall: 85599.5, 0.009377/step, 5.42042 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47919000 1984.3281 10507.1022 6936.9578 91.1246 -81423.0725 611.8810 0.0000 0.0000 24393.5667 -36898.1121 309.9966 -61291.6788 -36715.9151 311.5451 111.4431 122.2408 349647.6684 4.8194 4.6863 LDB: ============= START OF LOAD BALANCING ============== 85604.7 LDB: ============== END OF LOAD BALANCING =============== 85604.7 LDB: =============== DONE WITH MIGRATION ================ 85604.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85605.1 LDB: Largest compute 1766 load 0.043628 is 13.3% of average load 0.328109 LDB: Average compute 0.011208 is 3.4% of average load 0.328109 LDB: TIME 85605.1 LOAD: AVG 0.328109 MAX 0.36256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85605.1 LOAD: AVG 0.328109 MAX 0.36256 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85605.1 LOAD: AVG 0.328109 MAX 0.345906 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85605.1 LDB: =============== DONE WITH MIGRATION ================ 85605.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47919500 -20.9596 -252.091 -271.952 -252.091 -182.413 -167.468 -271.952 -167.468 16.1172 GPRESSURE: 47919500 85.0744 -269.612 -329.013 -140.589 -205.981 -123.149 -172.018 -60.2326 -12.0702 PRESSAVG: 47919500 23.3677 36.5997 -118.785 36.5997 6.31108 20.7856 -118.785 20.7856 -16.8197 GPRESSAVG: 47919500 22.0643 38.244 -119.056 36.6666 5.02267 21.0514 -116.961 22.3468 -15.2928 TIMING: 47919500 CPU: 85604.1, 0.00930054/step Wall: 85604.1, 0.00930054/step, 5.37494 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47919500 1897.7081 10536.1176 6930.6390 86.6492 -81342.1367 641.3440 0.0000 0.0000 24589.8343 -36659.8443 312.4908 -61249.6786 -36478.4804 311.1646 -62.4185 -44.3258 351623.9641 4.2864 3.9314 PRESSURE: 47920000 -215.15 371.095 139.424 371.095 -683.154 -284.308 139.424 -284.308 -155.97 GPRESSURE: 47920000 -59.3931 130.458 -6.21624 256.142 -700.652 -309.344 323.427 -108.266 -229.127 PRESSAVG: 47920000 0.085964 34.5242 30.833 34.5242 30.1239 -38.5742 30.833 -38.5742 7.88816 GPRESSAVG: 47920000 1.38639 32.3918 29.2705 34.0564 29.7633 -40.7799 29.0287 -36.7078 6.71941 TIMING: 47920000 CPU: 85608.8, 0.00929443/step Wall: 85608.8, 0.00929443/step, 5.37012 hours remaining, 3938.851562 MB of memory 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 1968.7050 10557.2344 6882.0765 80.2280 -80995.3510 327.7545 0.0000 0.0000 24648.9483 -36530.4043 313.2420 -61179.3526 -36347.4177 312.1270 -351.4247 -329.7239 352153.4088 12.6993 12.6230 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 -129.499 285.675 214.305 285.675 -248.768 120.057 214.305 120.057 493.079 GPRESSURE: 47920500 -33.687 278.066 294.628 377.401 -287.443 102.922 282.28 150.899 435.304 PRESSAVG: 47920500 3.91695 24.5306 -9.45174 24.5306 -15.0225 51.9993 -9.45174 51.9993 15.8331 GPRESSAVG: 47920500 4.15376 25.7922 -11.2155 23.4177 -15.1995 53.7324 -9.01478 51.2016 14.8746 TIMING: 47920500 CPU: 85613.4, 0.00931703/step Wall: 85613.4, 0.00931703/step, 5.38188 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47920500 1942.6318 10615.5808 6956.1656 92.8510 -81225.3049 648.1161 0.0000 0.0000 24395.1000 -36574.8596 310.0161 -60969.9596 -36389.8670 311.5909 38.2704 38.0580 352358.3443 1.5759 1.2763 LDB: ============= START OF LOAD BALANCING ============== 85619.6 LDB: ============== END OF LOAD BALANCING =============== 85619.6 LDB: =============== DONE WITH MIGRATION ================ 85619.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85620 LDB: Largest compute 3083 load 0.044738 is 13.7% of average load 0.327612 LDB: Average compute 0.011205 is 3.4% of average load 0.327612 LDB: TIME 85620 LOAD: AVG 0.327612 MAX 0.352793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85620 LOAD: AVG 0.327612 MAX 0.352793 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85620 LOAD: AVG 0.327612 MAX 0.345388 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85620 LDB: =============== DONE WITH MIGRATION ================ 85620 Info: useSync: 1 useProxySync: 0 PRESSURE: 47921000 345.684 97.8933 -85.3819 97.8933 334.815 148.102 -85.3819 148.102 254.777 GPRESSURE: 47921000 311.41 102.74 -159.158 216.814 350.903 122.045 43.8058 158.937 339.772 PRESSAVG: 47921000 51.0995 26.0022 -20.1669 26.0022 3.00274 13.1495 -20.1669 13.1495 4.37609 GPRESSAVG: 47921000 48.6038 26.5661 -20.674 24.7653 4.50254 14.1497 -18.7282 10.9212 3.45469 TIMING: 47921000 CPU: 85618.1, 0.0093235/step Wall: 85618.1, 0.00932351/step, 5.38432 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47921000 1832.4943 10561.7755 6899.5776 82.0340 -81202.5933 531.1343 0.0000 0.0000 24493.0437 -36802.5339 311.2608 -61295.5777 -36626.8329 310.7503 311.7588 334.0285 350562.9931 19.4928 18.8537 PRESSURE: 47921500 223.743 -267.218 -83.9769 -267.218 113.457 -132.564 -83.9769 -132.564 -179.568 GPRESSURE: 47921500 197.006 -227.731 -29.8054 -267.991 45.9013 -154.41 -92.1223 -87.0558 -65.0402 PRESSAVG: 47921500 -52.5785 -18.4085 20.4055 -18.4085 -13.1564 0.497351 20.4055 0.497351 46.508 GPRESSAVG: 47921500 -50.9791 -18.4938 18.2237 -17.6625 -14.0064 -0.256554 19.5236 1.4699 45.387 TIMING: 47921500 CPU: 85622.7, 0.00921413/step Wall: 85622.7, 0.00921413/step, 5.31988 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47921500 1881.1290 10531.1222 6921.2395 87.6768 -81436.3682 518.2667 0.0000 0.0000 24477.9380 -37018.9959 311.0688 -61496.9339 -36835.1222 310.0165 52.5439 59.2891 349970.0847 -6.4090 -6.5328 PRESSURE: 47922000 239.4 -56.5067 227.141 -56.5067 613.392 -304.993 227.141 -304.993 311.782 GPRESSURE: 47922000 435.274 -179.285 114.413 -71.607 543.329 -299.375 190.269 -111.646 297.508 PRESSAVG: 47922000 16.4851 -14.6018 10.8674 -14.6018 -38.8026 41.3063 10.8674 41.3063 11.301 GPRESSAVG: 47922000 16.5512 -14.684 11.6038 -15.203 -38.239 43.2116 8.48776 40.187 11.4811 TIMING: 47922000 CPU: 85627.3, 0.0092108/step Wall: 85627.3, 0.0092108/step, 5.31668 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47922000 1878.3965 10424.4124 6905.7012 103.6753 -81616.3221 807.8223 0.0000 0.0000 24436.9097 -37059.4046 310.5474 -61496.3143 -36881.9395 310.2919 388.1914 425.3704 349875.8796 -3.6722 -3.4022 PRESSURE: 47922500 -45.85 127.387 263.653 127.387 600.51 159.424 263.653 159.424 203.219 GPRESSURE: 47922500 144.391 158.143 242.001 36.2345 553.464 100.99 341.272 129.423 152.388 PRESSAVG: 47922500 3.02692 53.8422 2.04258 53.8422 20.818 -10.5709 2.04258 -10.5709 10.8945 GPRESSAVG: 47922500 2.46118 53.652 2.10435 54.0964 21.7317 -12.5065 4.40009 -10.8633 9.81497 TIMING: 47922500 CPU: 85631.9, 0.00928298/step Wall: 85631.9, 0.00928298/step, 5.35706 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47922500 1883.0564 10472.0592 6874.7052 86.0989 -81643.7775 728.7648 0.0000 0.0000 24450.6274 -37148.4656 310.7218 -61599.0930 -36973.3450 310.0442 252.6261 283.4142 348577.5248 11.5798 11.3360 LDB: ============= START OF LOAD BALANCING ============== 85634.4 LDB: ============== END OF LOAD BALANCING =============== 85634.4 LDB: =============== DONE WITH MIGRATION ================ 85634.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85634.8 LDB: Largest compute 732 load 0.042430 is 12.9% of average load 0.329312 LDB: Average compute 0.011249 is 3.4% of average load 0.329312 LDB: TIME 85634.8 LOAD: AVG 0.329312 MAX 0.357767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85634.8 LOAD: AVG 0.329312 MAX 0.357767 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85634.8 LOAD: AVG 0.329312 MAX 0.347221 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85634.8 LDB: =============== DONE WITH MIGRATION ================ 85634.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47923000 271.874 -64.1738 -295.304 -64.1738 -95.2603 -27.3378 -295.304 -27.3378 231.811 GPRESSURE: 47923000 309.97 -54.8513 -267.13 -82.2032 25.0904 -29.3636 -294.064 -35.0784 132.45 PRESSAVG: 47923000 18.6948 62.2905 -26.1106 62.2905 5.74574 -4.22039 -26.1106 -4.22039 19.616 GPRESSAVG: 47923000 17.5129 62.1115 -25.25 66.4192 5.07485 -1.28841 -28.0501 -5.02569 20.2512 TIMING: 47923000 CPU: 85636.6, 0.00930326/step Wall: 85636.6, 0.00930326/step, 5.36747 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47923000 1857.9419 10349.1377 6886.3982 80.3663 -81361.9257 474.2595 0.0000 0.0000 24281.2752 -37432.5468 308.5696 -61713.8221 -37254.4679 309.2874 136.1416 155.8369 350281.4446 14.6855 14.2797 PRESSURE: 47923500 72.0334 11.7813 250.309 11.7813 -334.893 140.14 250.309 140.14 -132.267 GPRESSURE: 47923500 26.597 -32.258 223.375 -36.6989 -240.287 -50.4817 7.77624 63.77 -176.229 PRESSAVG: 47923500 19.2271 -26.455 -9.65219 -26.455 -62.6116 39.6368 -9.65219 39.6368 -5.26211 GPRESSAVG: 47923500 20.7332 -27.8358 -9.18949 -27.133 -61.2538 39.921 -9.77176 39.7508 -4.64132 TIMING: 47923500 CPU: 85641.2, 0.00929336/step Wall: 85641.2, 0.00929336/step, 5.36046 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47923500 1928.6884 10338.4162 6912.6850 84.4554 -81607.8876 688.2324 0.0000 0.0000 24326.9917 -37328.4186 309.1506 -61655.4103 -37138.5849 308.7472 -131.7090 -129.9729 350978.5625 -16.2156 -15.0540 PRESSURE: 47924000 125.819 87.6318 571.585 87.6318 337.688 262.546 571.585 262.546 -253.156 GPRESSURE: 47924000 126.028 86.6106 444.014 211.07 333.256 127.382 438.487 115.333 -157.057 PRESSAVG: 47924000 29.4189 -71.7732 34.2066 -71.7732 -17.9589 11.7163 34.2066 11.7163 14.13 GPRESSAVG: 47924000 30.5117 -74.2754 33.2958 -71.9764 -19.424 11.3487 33.6663 11.9562 14.325 TIMING: 47924000 CPU: 85645.8, 0.00919613/step Wall: 85645.8, 0.00919613/step, 5.3031 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47924000 1848.0296 10610.0524 6916.7112 102.0433 -81991.5867 890.1397 0.0000 0.0000 24492.9101 -37131.7004 311.2591 -61624.6105 -36956.9414 309.7611 70.1169 100.7425 351230.2135 8.5300 8.4709 LDB: ============= START OF LOAD BALANCING ============== 85649.2 LDB: ============== END OF LOAD BALANCING =============== 85649.2 LDB: =============== DONE WITH MIGRATION ================ 85649.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85649.6 LDB: Largest compute 454 load 0.044701 is 13.6% of average load 0.327931 LDB: Average compute 0.011206 is 3.4% of average load 0.327931 LDB: TIME 85649.6 LOAD: AVG 0.327931 MAX 0.356327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85649.6 LOAD: AVG 0.327931 MAX 0.356327 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85649.6 LOAD: AVG 0.327931 MAX 0.345768 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85649.6 LDB: =============== DONE WITH MIGRATION ================ 85649.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47924500 647.256 27.6278 212.809 27.6278 -157.455 -14.4036 212.809 -14.4036 -183.929 GPRESSURE: 47924500 530.229 16.7798 313.943 20.6826 -99.7661 -94.9122 157.868 21.5643 -97.7202 PRESSAVG: 47924500 -45.4078 19.3381 33.8564 19.3381 -28.8402 -17.2261 33.8564 -17.2261 12.4065 GPRESSAVG: 47924500 -47.4167 20.1819 35.9368 18.1779 -30.9457 -19.0453 33.923 -15.1918 11.5459 TIMING: 47924500 CPU: 85650.5, 0.00925012/step Wall: 85650.5, 0.00925012/step, 5.33295 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47924500 1917.0257 10523.6720 6875.0462 82.8253 -81501.6110 739.5731 0.0000 0.0000 24425.1023 -36938.3664 310.3974 -61363.4687 -36773.4498 309.8773 101.9574 110.9141 351560.3250 -20.6138 -22.2722 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 95.2104 -293.455 -111.632 -293.455 418.119 -160.202 -111.632 -160.202 105.625 GPRESSURE: 47925000 135.987 -222.04 1.79055 -114.806 412.747 -160.27 54.1017 -193.863 203.853 PRESSAVG: 47925000 -21.9714 5.32078 71.4659 5.32078 35.1087 18.2238 71.4659 18.2238 24.0585 GPRESSAVG: 47925000 -21.4765 3.35012 71.0371 5.11262 34.415 19.3011 72.3933 15.7308 23.208 TIMING: 47925000 CPU: 85655.2, 0.00938187/step Wall: 85655.2, 0.00938187/step, 5.40761 hours remaining, 3938.851562 MB of memory 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 1901.6535 10402.9701 6873.3809 83.6512 -81464.8928 726.5633 0.0000 0.0000 24618.4286 -36858.2453 312.8542 -61476.6739 -36684.6277 311.1825 206.3181 250.8622 349558.3844 12.3986 12.0488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47925000 PRESSURE: 47925500 145.967 -58.8813 283.378 -58.8813 130.216 64.2883 283.378 64.2883 -136.552 GPRESSURE: 47925500 101.734 -141.712 122.238 -256.556 96.0816 -22.0477 308.696 110.974 -59.5538 PRESSAVG: 47925500 29.8004 -9.38718 -26.0109 -9.38718 18.236 18.8829 -26.0109 18.8829 -4.09757 GPRESSAVG: 47925500 28.0368 -8.9878 -27.1282 -9.84142 20.387 18.5502 -27.7269 19.8112 -3.32051 TIMING: 47925500 CPU: 85659.8, 0.00922087/step Wall: 85659.8, 0.00922087/step, 5.31353 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47925500 1833.2686 10583.9448 6910.4456 99.6740 -81551.6570 754.4030 0.0000 0.0000 24371.8364 -36998.0846 309.7205 -61369.9210 -36821.3795 312.4286 46.5437 46.0872 350638.7074 14.6463 15.0344 LDB: ============= START OF LOAD BALANCING ============== 85664.1 LDB: ============== END OF LOAD BALANCING =============== 85664.1 LDB: =============== DONE WITH MIGRATION ================ 85664.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85664.4 LDB: Largest compute 3084 load 0.043851 is 13.3% of average load 0.328898 LDB: Average compute 0.011210 is 3.4% of average load 0.328898 LDB: TIME 85664.4 LOAD: AVG 0.328898 MAX 0.355539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85664.4 LOAD: AVG 0.328898 MAX 0.355539 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85664.4 LOAD: AVG 0.328898 MAX 0.346542 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85664.5 LDB: =============== DONE WITH MIGRATION ================ 85664.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47926000 -25.6548 -132.214 20.3971 -132.214 415.011 201.294 20.3971 201.294 -46.6978 GPRESSURE: 47926000 19.0114 -336.806 -68.2018 -217.376 407.507 45.9495 -146.732 245.711 38.6313 PRESSAVG: 47926000 17.2687 -15.3099 70.4804 -15.3099 29.1592 42.2 70.4804 42.2 -4.19459 GPRESSAVG: 47926000 17.7638 -16.2837 71.1389 -15.6188 29.6658 41.1386 71.0296 42.9418 -3.05257 TIMING: 47926000 CPU: 85664.4, 0.00926948/step Wall: 85664.4, 0.00926948/step, 5.34025 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47926000 1875.8145 10323.4484 6933.8542 97.1835 -81610.1135 793.3253 0.0000 0.0000 24317.0505 -37269.4369 309.0242 -61586.4875 -37093.8792 310.4532 114.2196 155.0500 350903.4686 14.0778 14.7923 PRESSURE: 47926500 -342.846 33.8494 134.824 33.8494 -40.5703 -63.243 134.824 -63.243 -720.715 GPRESSURE: 47926500 -422.75 -22.5748 171.298 41.4538 -113.027 -236.742 -46.8275 -122.317 -504.037 PRESSAVG: 47926500 -2.16811 -68.9146 11.1476 -68.9146 30.6523 45.0704 11.1476 45.0704 19.6425 GPRESSAVG: 47926500 -2.871 -67.5361 12.1386 -67.9614 33.5855 43.8998 11.9689 46.4936 20.262 TIMING: 47926500 CPU: 85669, 0.00922271/step Wall: 85669, 0.00922271/step, 5.31202 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47926500 1927.2086 10574.4678 6887.1780 94.6343 -81600.5426 495.2590 0.0000 0.0000 24305.7553 -37316.0397 308.8807 -61621.7950 -37136.8898 309.3415 -368.0438 -346.6044 349606.5886 16.0423 16.9922 PRESSURE: 47927000 184.694 -419.746 -272.525 -419.746 -5.88093 317.175 -272.525 317.175 342.831 GPRESSURE: 47927000 121.866 -425.87 -268.655 -219.791 -11.6189 270.687 -364.762 312.244 403.646 PRESSAVG: 47927000 -43.6466 10.2879 -7.19882 10.2879 11.5354 63.8823 -7.19882 63.8823 26.0801 GPRESSAVG: 47927000 -43.8967 9.43671 -9.5793 9.95303 11.8009 64.698 -8.22957 64.8294 25.1077 TIMING: 47927000 CPU: 85673.6, 0.00925312/step Wall: 85673.6, 0.00925312/step, 5.32825 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47927000 1859.9356 10407.1350 6845.2990 87.3969 -81984.9775 815.6002 0.0000 0.0000 24439.5220 -37530.0887 310.5806 -61969.6107 -37344.5631 308.5884 173.8814 171.2976 349126.2343 -2.0104 -2.3294 LDB: ============= START OF LOAD BALANCING ============== 85678.9 LDB: ============== END OF LOAD BALANCING =============== 85678.9 LDB: =============== DONE WITH MIGRATION ================ 85678.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85679.3 LDB: Largest compute 454 load 0.044998 is 13.6% of average load 0.331021 LDB: Average compute 0.011318 is 3.4% of average load 0.331021 LDB: TIME 85679.3 LOAD: AVG 0.331021 MAX 0.354185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85679.3 LOAD: AVG 0.331021 MAX 0.354185 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85679.3 LOAD: AVG 0.331021 MAX 0.348752 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85679.3 LDB: =============== DONE WITH MIGRATION ================ 85679.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47927500 655.692 -109.082 56.5897 -109.082 578.659 -197.118 56.5897 -197.118 -152.907 GPRESSURE: 47927500 640.328 -121.741 120.786 -177.528 599.99 -171.113 72.717 -209.06 -85.6504 PRESSAVG: 47927500 24.2055 -4.9017 -17.2437 -4.9017 -41.6465 -7.0984 -17.2437 -7.0984 -9.05824 GPRESSAVG: 47927500 24.3333 -7.15477 -18.1111 -4.9451 -42.8988 -6.36395 -16.9298 -6.66136 -8.44421 TIMING: 47927500 CPU: 85678.3, 0.00936523/step Wall: 85678.3, 0.00936523/step, 5.39151 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47927500 1873.4282 10424.4652 6929.0999 89.7432 -81777.9745 819.3976 0.0000 0.0000 24309.8584 -37331.9820 308.9328 -61641.8404 -37161.7803 308.7736 360.4811 384.8892 348231.5064 -8.8331 -9.0032 PRESSURE: 47928000 -572.429 -230.134 -458.707 -230.134 -208.798 -251.942 -458.707 -251.942 347.42 GPRESSURE: 47928000 -463.906 -35.8524 -366.134 -304.393 -185.239 -139.111 -282.408 -98.925 305.009 PRESSAVG: 47928000 47.1717 -19.5435 -53.6071 -19.5435 44.0313 -31.1239 -53.6071 -31.1239 12.1196 GPRESSAVG: 47928000 45.8654 -18.2609 -54.2987 -19.3433 47.1329 -30.9892 -52.3276 -32.4205 12.412 TIMING: 47928000 CPU: 85683, 0.00934816/step Wall: 85683, 0.00934816/step, 5.38039 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47928000 1909.0746 10445.2361 6849.9656 87.8928 -81752.6035 666.9110 0.0000 0.0000 24457.4687 -37336.0545 310.8087 -61793.5233 -37150.5175 309.1791 -144.6020 -114.7122 348791.1113 34.4408 35.1368 PRESSURE: 47928500 232.134 72.4429 111.368 72.4429 32.7889 164.815 111.368 164.815 -58.3864 GPRESSURE: 47928500 133.708 112.005 45.9856 21.0545 147.453 141.606 57.3209 254.669 -25.3069 PRESSAVG: 47928500 12.1247 -35.7153 38.3005 -35.7153 -8.07132 60.4684 38.3005 60.4684 -35.4818 GPRESSAVG: 47928500 10.5366 -37.1098 38.5935 -35.4412 -6.87186 60.1957 36.8091 59.362 -35.4813 TIMING: 47928500 CPU: 85687.6, 0.00930568/step Wall: 85687.6, 0.00930568/step, 5.35464 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47928500 1859.2672 10389.4144 6871.4678 84.9197 -81713.9814 627.6674 0.0000 0.0000 24394.8498 -37486.3950 310.0129 -61881.2448 -37298.5852 309.9590 68.8455 85.2848 350268.8061 -10.4761 -10.6055 LDB: ============= START OF LOAD BALANCING ============== 85693.8 LDB: ============== END OF LOAD BALANCING =============== 85693.8 LDB: =============== DONE WITH MIGRATION ================ 85693.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85694.2 LDB: Largest compute 3083 load 0.045162 is 13.7% of average load 0.328480 LDB: Average compute 0.011232 is 3.4% of average load 0.328480 LDB: TIME 85694.2 LOAD: AVG 0.32848 MAX 0.355084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85694.2 LOAD: AVG 0.32848 MAX 0.355084 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85694.2 LOAD: AVG 0.32848 MAX 0.346335 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85694.2 LDB: =============== DONE WITH MIGRATION ================ 85694.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47929000 -133.422 -96.8861 306.159 -96.8861 221.955 55.98 306.159 55.98 -181.291 GPRESSURE: 47929000 104.684 -0.902652 276.93 -128.549 81.3741 250.164 352.294 54.3583 -133.632 PRESSAVG: 47929000 17.6272 -8.74485 67.0084 -8.74485 -22.3191 20.4475 67.0084 20.4475 9.59294 GPRESSAVG: 47929000 16.0514 -8.74965 64.2326 -7.43593 -23.7812 20.0227 67.7093 22.1688 9.53327 TIMING: 47929000 CPU: 85692.3, 0.00929251/step Wall: 85692.3, 0.00929251/step, 5.34578 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47929000 1903.9595 10437.7411 6854.5411 86.7530 -81555.7133 506.4161 0.0000 0.0000 24336.8712 -37429.4313 309.2761 -61766.3025 -37255.5070 308.7542 -30.9193 17.4754 349994.5832 1.6337 0.6012 PRESSURE: 47929500 -52.0771 -69.8731 -52.8064 -69.8731 784.598 -94.1889 -52.8064 -94.1889 6.24263 GPRESSURE: 47929500 20.9664 35.6615 -148.461 34.6133 729.633 -133.875 170.562 26.5326 57.1594 PRESSAVG: 47929500 -54.234 8.1442 -45.1808 8.1442 47.872 -39.721 -45.1808 -39.721 4.83608 GPRESSAVG: 47929500 -54.9207 9.81946 -44.2141 6.04606 50.4124 -37.8164 -45.7208 -38.3688 3.53294 TIMING: 47929500 CPU: 85696.9, 0.00928343/step Wall: 85696.9, 0.00928343/step, 5.33926 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47929500 1892.2546 10490.8996 6890.9481 90.0202 -81685.1799 679.5690 0.0000 0.0000 24408.2792 -37233.2091 310.1836 -61641.4883 -37048.8521 309.7453 246.2546 269.2528 350256.8603 -0.5087 -0.3251 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 -339.259 -76.3834 102.037 -76.3834 -151.046 -610.994 102.037 -610.994 -109.527 GPRESSURE: 47930000 -315.315 -42.3957 157.555 -17.2253 -52.2236 -532.953 50.1959 -412.555 -134.557 PRESSAVG: 47930000 20.9006 5.02752 -11.4064 5.02752 -5.00019 5.2864 -11.4064 5.2864 17.6582 GPRESSAVG: 47930000 22.5167 5.53651 -13.3999 3.4477 -8.70427 3.54066 -11.3809 4.65348 15.4067 TIMING: 47930000 CPU: 85701.6, 0.00928815/step Wall: 85701.6, 0.00928815/step, 5.34069 hours remaining, 3938.851562 MB of memory 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 1915.0820 10420.8063 6886.7496 79.7553 -81703.0367 773.1992 0.0000 0.0000 24210.7435 -37416.7008 307.6733 -61627.4443 -37245.3898 308.9579 -199.9441 -167.3650 351041.1435 11.1862 9.7397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47930000 PRESSURE: 47930500 -203.622 -68.2099 75.1569 -68.2099 -301.483 -265.548 75.1569 -265.548 -564.582 GPRESSURE: 47930500 -123.939 72.3657 -44.1371 -10.0192 -274.959 -235.366 14.9684 -242.986 -605.398 PRESSAVG: 47930500 -5.34696 -26.3158 24.6309 -26.3158 -6.22147 -91.1809 24.6309 -91.1809 -3.76022 GPRESSAVG: 47930500 -7.36487 -26.922 25.2548 -27.8992 -6.90885 -89.3986 22.7989 -92.5196 -1.3804 TIMING: 47930500 CPU: 85706.2, 0.0092593/step Wall: 85706.2, 0.0092593/step, 5.32281 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47930500 1933.9507 10337.7227 6840.1273 84.5336 -81241.0463 535.0402 0.0000 0.0000 24387.0987 -37122.5730 309.9144 -61509.6717 -36941.6246 308.8507 -356.5623 -334.7651 351319.9925 -5.1095 -5.2180 LDB: ============= START OF LOAD BALANCING ============== 85708.7 LDB: ============== END OF LOAD BALANCING =============== 85708.7 LDB: =============== DONE WITH MIGRATION ================ 85708.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85709 LDB: Largest compute 3083 load 0.045107 is 13.7% of average load 0.329226 LDB: Average compute 0.011223 is 3.4% of average load 0.329226 LDB: TIME 85709 LOAD: AVG 0.329226 MAX 0.352352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85709 LOAD: AVG 0.329226 MAX 0.352352 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85709 LOAD: AVG 0.329226 MAX 0.346864 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85709.1 LDB: =============== DONE WITH MIGRATION ================ 85709.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47931000 -106.257 65.0196 -178.976 65.0196 -62.2554 46.8636 -178.976 46.8636 -22.746 GPRESSURE: 47931000 -18.3399 8.4411 -142.848 139.466 -10.0388 44.2416 -191.104 -59.887 -135.897 PRESSAVG: 47931000 -86.482 24.1101 21.0595 24.1101 57.2946 -29.8987 21.0595 -29.8987 3.26765 GPRESSAVG: 47931000 -84.4471 23.4048 20.234 23.9095 58.5667 -32.2208 20.3654 -27.5006 2.13581 TIMING: 47931000 CPU: 85710.8, 0.00928421/step Wall: 85710.8, 0.00928421/step, 5.33584 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47931000 1831.7795 10497.0045 6908.1709 92.6273 -81548.2280 675.4086 0.0000 0.0000 24345.1374 -37198.0998 309.3812 -61543.2372 -37024.1216 309.0133 -63.7528 -54.7584 350264.8794 -8.6399 -7.9149 PRESSURE: 47931500 283.52 65.9473 -332.528 65.9473 172.645 -162.251 -332.528 -162.251 434.998 GPRESSURE: 47931500 342.642 298.767 -420.544 -55.5257 182.308 -249.83 -246.221 -215.248 388.879 PRESSAVG: 47931500 -35.3043 11.3256 35.7463 11.3256 37.9528 -33.7986 35.7463 -33.7986 -0.3273 GPRESSAVG: 47931500 -36.5107 10.8415 36.322 11.6297 39.3882 -35.5087 35.9299 -34.4175 -0.883418 TIMING: 47931500 CPU: 85715.5, 0.00925887/step Wall: 85715.5, 0.00925887/step, 5.31999 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47931500 1886.2564 10369.7576 6911.8799 98.4695 -81953.9271 893.4924 0.0000 0.0000 24219.1493 -37574.9220 307.7801 -61794.0713 -37391.4014 308.6259 297.0545 304.6100 349674.8751 0.7737 0.6647 PRESSURE: 47932000 -31.3846 4.46046 -78.6853 4.46046 261.793 39.453 -78.6853 39.453 168.219 GPRESSURE: 47932000 8.2952 55.4534 -78.7944 48.4688 295.286 -118.254 -38.8913 23.2602 61.4512 PRESSAVG: 47932000 -35.91 -24.1496 -27.3644 -24.1496 28.3676 9.74406 -27.3644 9.74406 21.72 GPRESSAVG: 47932000 -36.4878 -23.1459 -28.0437 -24.0178 28.9547 8.71335 -26.7027 10.0588 21.316 TIMING: 47932000 CPU: 85720.1, 0.00927531/step Wall: 85720.1, 0.00927531/step, 5.32815 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47932000 1896.0997 10465.5051 6822.1829 92.5714 -81658.0690 657.4074 0.0000 0.0000 24337.7529 -37386.5495 309.2873 -61724.3024 -37209.9182 308.0190 132.8758 121.6776 349577.6348 4.7258 4.5943 LDB: ============= START OF LOAD BALANCING ============== 85723.5 LDB: ============== END OF LOAD BALANCING =============== 85723.5 LDB: =============== DONE WITH MIGRATION ================ 85723.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85723.9 LDB: Largest compute 238 load 0.043364 is 13.2% of average load 0.329662 LDB: Average compute 0.011265 is 3.4% of average load 0.329662 LDB: TIME 85723.9 LOAD: AVG 0.329662 MAX 0.359874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85723.9 LOAD: AVG 0.329662 MAX 0.359874 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85723.9 LOAD: AVG 0.329662 MAX 0.347195 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85723.9 LDB: =============== DONE WITH MIGRATION ================ 85723.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47932500 224.408 -223.851 273.611 -223.851 97.1786 -31.8436 273.611 -31.8436 -109.761 GPRESSURE: 47932500 140.139 -261.954 327.307 -249.87 226.69 -71.3676 249.065 19.6044 -56.169 PRESSAVG: 47932500 15.0126 -22.7726 -29.8314 -22.7726 19.8337 4.79651 -29.8314 4.79651 27.3715 GPRESSAVG: 47932500 13.2402 -22.7571 -30.858 -20.7707 20.0083 5.74746 -29.4183 3.38065 27.1999 TIMING: 47932500 CPU: 85724.8, 0.00930546/step Wall: 85724.8, 0.00930546/step, 5.34418 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47932500 1889.8407 10404.9128 6822.5102 82.3006 -81531.9642 684.3750 0.0000 0.0000 24561.2438 -37086.7812 312.1275 -61648.0250 -36908.4933 309.0094 70.6083 103.5534 350104.5415 20.7393 20.1495 PRESSURE: 47933000 -145.339 -436.111 39.2472 -436.111 -289.85 -196.924 39.2472 -196.924 -324.707 GPRESSURE: 47933000 -40.1154 -368.402 116.255 -257.24 -339.045 -274.777 -108.481 -165.963 -335.937 PRESSAVG: 47933000 -36.7648 -3.51774 4.40729 -3.51774 58.5644 -5.41843 4.40729 -5.41843 17.2091 GPRESSAVG: 47933000 -36.62 -3.04345 3.82277 -4.91116 59.2351 -4.64445 5.22952 -6.26812 14.5851 TIMING: 47933000 CPU: 85729.4, 0.00925512/step Wall: 85729.4, 0.00925511/step, 5.31398 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47933000 1925.2617 10230.4385 6880.6152 85.5447 -81274.7291 472.1711 0.0000 0.0000 24352.5731 -37328.1249 309.4757 -61680.6980 -37148.7807 309.7104 -253.2988 -238.3656 350173.1553 13.0029 12.4001 PRESSURE: 47933500 -501.04 349.797 -167.5 349.797 -558.467 -231.79 -167.5 -231.79 -423.292 GPRESSURE: 47933500 -379.646 362.641 -97.3055 206.822 -584.764 -321.41 -55.9974 -242.609 -488.376 PRESSAVG: 47933500 -72.3158 -15.4786 29.8758 -15.4786 63.0598 -0.197039 29.8758 -0.197039 -20.2434 GPRESSAVG: 47933500 -70.4447 -14.455 29.5266 -15.3962 62 1.13162 29.9625 -0.585094 -19.6615 TIMING: 47933500 CPU: 85734, 0.00925648/step Wall: 85734, 0.00925648/step, 5.31348 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47933500 1932.0007 10451.5722 6888.3271 103.6569 -81432.0996 522.1073 0.0000 0.0000 24263.5808 -37270.8547 308.3447 -61534.4355 -37097.8506 309.9842 -494.2664 -484.2622 350322.6679 -9.8331 -9.3687 LDB: ============= START OF LOAD BALANCING ============== 85738.3 LDB: ============== END OF LOAD BALANCING =============== 85738.3 LDB: =============== DONE WITH MIGRATION ================ 85738.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85738.7 LDB: Largest compute 458 load 0.044365 is 13.5% of average load 0.328809 LDB: Average compute 0.011236 is 3.4% of average load 0.328809 LDB: TIME 85738.7 LOAD: AVG 0.328809 MAX 0.357212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85738.7 LOAD: AVG 0.328809 MAX 0.357212 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85738.7 LOAD: AVG 0.328809 MAX 0.346613 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85738.7 LDB: =============== DONE WITH MIGRATION ================ 85738.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47934000 -21.6665 -343.772 -83.9727 -343.772 -447.411 76.73 -83.9727 76.73 -915.048 GPRESSURE: 47934000 -83.1807 -321.624 -38.1117 -168.635 -448.335 -101.911 -258.471 101.86 -847.701 PRESSAVG: 47934000 -23.9488 -17.4347 25.9245 -17.4347 6.88678 -36.1123 25.9245 -36.1123 -46.3535 GPRESSAVG: 47934000 -24.5596 -17.5869 25.7955 -16.8968 6.48321 -35.76 25.2511 -36.0714 -46.4048 TIMING: 47934000 CPU: 85738.7, 0.00926046/step Wall: 85738.7, 0.00926045/step, 5.31447 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47934000 1905.2503 10466.3943 6829.5827 92.9093 -81426.0619 534.9527 0.0000 0.0000 24174.2251 -37422.7474 307.2092 -61596.9725 -37253.0542 309.0790 -461.3751 -459.7387 351999.1906 -21.1385 -21.4937 PRESSURE: 47934500 -136.471 -60.111 -129.375 -60.111 453.785 -51.0899 -129.375 -51.0899 -429.596 GPRESSURE: 47934500 -48.5471 38.3909 -271.046 -45.7115 336.228 -69.858 -190.573 9.80755 -446.605 PRESSAVG: 47934500 15.1836 -0.147781 2.76954 -0.147781 -26.1069 36.2969 2.76954 36.2969 13.8625 GPRESSAVG: 47934500 15.3164 0.490913 0.815885 0.811629 -26.5014 36.4842 3.82469 37.4318 12.6322 TIMING: 47934500 CPU: 85743.3, 0.00928105/step Wall: 85743.3, 0.00928105/step, 5.325 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47934500 1892.6740 10420.7068 6855.4299 86.5760 -81524.6389 688.0991 0.0000 0.0000 24212.2971 -37368.8560 307.6930 -61581.1531 -37192.2694 308.3743 -37.4272 -52.9748 350609.5528 0.9797 0.4824 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 229.359 93.16 165.391 93.16 -72.231 -196.877 165.391 -196.877 -178.116 GPRESSURE: 47935000 153.335 180.393 145.403 9.38087 -0.0629303 -69.9576 54.0441 -251.469 -141.81 PRESSAVG: 47935000 21.6782 9.40523 1.1344 9.40523 -9.92607 2.19043 1.1344 2.19043 -14.5264 GPRESSAVG: 47935000 23.168 8.37697 0.465523 7.46593 -9.14606 2.35804 2.705 -0.190279 -13.7322 TIMING: 47935000 CPU: 85747.9, 0.00927512/step Wall: 85747.9, 0.00927512/step, 5.32031 hours remaining, 3938.851562 MB of memory 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 1861.5083 10531.3833 6887.3219 89.9885 -81452.3121 520.6256 0.0000 0.0000 24474.9200 -37086.5645 311.0305 -61561.4845 -36914.6428 309.0901 -6.9958 3.8208 351982.3378 -0.9248 0.0966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47935000 LDB: ============= START OF LOAD BALANCING ============== 85753.2 LDB: ============== END OF LOAD BALANCING =============== 85753.2 LDB: =============== DONE WITH MIGRATION ================ 85753.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85753.5 LDB: Largest compute 502 load 0.046814 is 14.3% of average load 0.327359 LDB: Average compute 0.011204 is 3.4% of average load 0.327359 LDB: TIME 85753.5 LOAD: AVG 0.327359 MAX 0.353335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85753.5 LOAD: AVG 0.327359 MAX 0.353335 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85753.5 LOAD: AVG 0.327359 MAX 0.34499 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85753.6 LDB: =============== DONE WITH MIGRATION ================ 85753.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47935500 375.625 -233.485 356.411 -233.485 -243.571 -50.2584 356.411 -50.2584 -618.567 GPRESSURE: 47935500 336.079 -94.1328 418.07 -115.629 -161.185 -113.002 203.795 -21.0419 -626.983 PRESSAVG: 47935500 37.1317 18.0782 -8.77815 18.0782 -39.2063 -42.9284 -8.77815 -42.9284 6.37657 GPRESSAVG: 47935500 36.7454 18.9119 -8.53053 18.0346 -38.652 -42.0687 -9.22662 -43.28 5.66673 TIMING: 47935500 CPU: 85752.6, 0.00928027/step Wall: 85752.6, 0.00928027/step, 5.32198 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47935500 1882.1423 10615.5892 6878.5680 98.9077 -81864.0159 788.0893 0.0000 0.0000 24515.9899 -37084.7295 311.5524 -61600.7194 -36912.3303 310.6778 -162.1707 -150.6964 352061.6350 1.4340 1.2534 PRESSURE: 47936000 140.336 34.6838 -4.74035 34.6838 156.424 -206.569 -4.74035 -206.569 104.4 GPRESSURE: 47936000 163.854 89.2217 -0.41126 132.869 49.8072 -161.385 -176.769 -111.248 214.533 PRESSAVG: 47936000 -7.67686 4.8864 46.4856 4.8864 33.2918 -83.8457 46.4856 -83.8457 15.0497 GPRESSAVG: 47936000 -7.74332 6.00257 47.1299 5.86325 33.6003 -84.1212 45.5627 -83.3194 15.0165 TIMING: 47936000 CPU: 85757.2, 0.00927553/step Wall: 85757.2, 0.00927553/step, 5.31797 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47936000 1934.0861 10379.0331 6878.6904 95.9455 -81700.0603 796.7014 0.0000 0.0000 24458.4443 -37157.1594 310.8211 -61615.6037 -36969.2515 310.9800 133.7197 142.7315 349737.9907 13.5549 13.6245 PRESSURE: 47936500 336.7 -364.641 16.996 -364.641 -61.5446 -16.8743 16.996 -16.8743 245.111 GPRESSURE: 47936500 374.762 -388.513 24.6409 -254.463 -114.642 18.4049 -76.9254 67.6356 334.487 PRESSAVG: 47936500 -13.2981 -23.5763 55.9448 -23.5763 3.09315 -95.3191 55.9448 -95.3191 -7.66601 GPRESSAVG: 47936500 -14.0161 -25.5225 56.1414 -22.0413 2.61221 -95.0761 56.6479 -96.4719 -7.83387 TIMING: 47936500 CPU: 85761.9, 0.00928469/step Wall: 85761.9, 0.00928469/step, 5.32193 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47936500 1831.1108 10472.8648 6934.2097 88.3924 -81627.3807 783.7619 0.0000 0.0000 24332.6944 -37184.3468 309.2230 -61517.0412 -37012.3961 309.9656 173.4222 198.2022 351321.2543 -5.9570 -6.4126 LDB: ============= START OF LOAD BALANCING ============== 85768 LDB: ============== END OF LOAD BALANCING =============== 85768 LDB: =============== DONE WITH MIGRATION ================ 85768 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85768.4 LDB: Largest compute 1084 load 0.044268 is 13.4% of average load 0.329571 LDB: Average compute 0.011209 is 3.4% of average load 0.329571 LDB: TIME 85768.4 LOAD: AVG 0.329571 MAX 0.352822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85768.4 LOAD: AVG 0.329571 MAX 0.352822 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85768.4 LOAD: AVG 0.329571 MAX 0.347071 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85768.4 LDB: =============== DONE WITH MIGRATION ================ 85768.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47937000 -54.0247 191.791 427.988 191.791 600.969 -261.299 427.988 -261.299 408.6 GPRESSURE: 47937000 72.6607 2.47649 342.052 139.262 542.723 -184.582 466.168 -421.51 393.873 PRESSAVG: 47937000 -25.4769 -9.14694 10.2083 -9.14694 94.7923 -10.6763 10.2083 -10.6763 -14.2844 GPRESSAVG: 47937000 -24.8327 -8.49678 10.4291 -10.1267 95.1936 -10.203 9.54706 -11.0886 -15.0534 TIMING: 47937000 CPU: 85766.5, 0.00928844/step Wall: 85766.5, 0.00928844/step, 5.32279 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47937000 1919.2912 10429.8929 6895.8387 93.5590 -81774.7624 903.6007 0.0000 0.0000 24259.6487 -37272.9312 308.2948 -61532.5799 -37110.6481 309.7424 318.5146 336.4189 350735.0497 18.3437 18.4358 PRESSURE: 47937500 207.567 25.7592 -253.645 25.7592 -49.4737 -277.843 -253.645 -277.843 -19.6412 GPRESSURE: 47937500 288.905 94.3101 -340.174 -191.682 -31.1974 -267.956 15.2713 -82.7018 -11.6923 PRESSAVG: 47937500 4.88369 -75.7157 15.9638 -75.7157 11.3071 -51.7134 15.9638 -51.7134 -31.6734 GPRESSAVG: 47937500 6.21134 -75.5241 17.0912 -75.4318 10.7678 -52.1177 16.7783 -52.2884 -31.6106 TIMING: 47937500 CPU: 85771.1, 0.00927722/step Wall: 85771.1, 0.00927722/step, 5.31507 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47937500 1900.7568 10440.1475 6879.0709 90.6988 -81528.5437 776.9879 0.0000 0.0000 24302.4991 -37138.3827 308.8393 -61440.8817 -36959.5646 309.3785 46.1507 82.0050 351503.4994 -5.1609 -4.8771 PRESSURE: 47938000 468.174 111.714 -399.827 111.714 175.939 278.781 -399.827 278.781 286.622 GPRESSURE: 47938000 569.93 -7.06038 -281.97 55.314 169.367 39.2551 -146.627 472.226 300.88 PRESSAVG: 47938000 41.7578 -44.7377 25.5264 -44.7377 -43.7124 -34.1227 25.5264 -34.1227 5.10975 GPRESSAVG: 47938000 40.5739 -43.8056 24.2377 -41.8952 -43.8888 -35.3188 25.7138 -32.9862 4.8418 TIMING: 47938000 CPU: 85775.8, 0.0092741/step Wall: 85775.8, 0.0092741/step, 5.312 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47938000 1872.0561 10390.9190 6839.0451 88.3537 -81643.1013 795.9459 0.0000 0.0000 24554.8593 -37101.9222 312.0463 -61656.7815 -36931.1852 310.2863 310.2450 346.7258 350460.6677 1.0517 0.5089 PRESSURE: 47938500 -154.786 89.7817 124.753 89.7817 -52.6615 592.967 124.753 592.967 10.4696 GPRESSURE: 47938500 -71.5614 10.6251 258.88 219.405 23.5719 598.203 84.4928 535.914 -66.9896 PRESSAVG: 47938500 61.5358 -30.169 -6.34152 -30.169 -36.0949 27.2027 -6.34152 27.2027 10.7985 GPRESSAVG: 47938500 63.4645 -29.2647 -3.11539 -31.7177 -36.1306 29.2234 -6.48881 27.4047 8.73356 TIMING: 47938500 CPU: 85780.4, 0.00929388/step Wall: 85780.4, 0.00929388/step, 5.32204 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47938500 1917.5636 10435.8016 6871.6519 82.3666 -81339.7720 556.5914 0.0000 0.0000 24551.3477 -36924.4493 312.0017 -61475.7969 -36748.0385 310.1507 -65.6592 -38.3264 350712.0174 12.0798 12.0225 LDB: ============= START OF LOAD BALANCING ============== 85782.9 LDB: ============== END OF LOAD BALANCING =============== 85782.9 LDB: =============== DONE WITH MIGRATION ================ 85782.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85783.3 LDB: Largest compute 3083 load 0.045602 is 13.9% of average load 0.328997 LDB: Average compute 0.011241 is 3.4% of average load 0.328997 LDB: TIME 85783.3 LOAD: AVG 0.328997 MAX 0.350257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3938.85 MB LDB: TIME 85783.3 LOAD: AVG 0.328997 MAX 0.350257 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: TIME 85783.3 LOAD: AVG 0.328997 MAX 0.346579 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3938.85 MB LDB: ============== END OF LOAD BALANCING =============== 85783.3 LDB: =============== DONE WITH MIGRATION ================ 85783.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47939000 -513.55 -99.7164 -235.063 -99.7164 -235.15 -103.993 -235.063 -103.993 -229.321 GPRESSURE: 47939000 -543.746 28.7282 -222.274 -33.4852 -163.868 -15.9265 -77.2601 -112.8 -160.66 PRESSAVG: 47939000 -45.972 -1.55596 42.4725 -1.55596 31.3826 30.4588 42.4725 30.4588 23.8111 GPRESSAVG: 47939000 -46.3182 -1.43377 40.6179 0.417594 30.2181 29.243 42.9981 29.3044 23.3723 TIMING: 47939000 CPU: 85785.1, 0.00932487/step Wall: 85785.1, 0.00932487/step, 5.33849 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47939000 1847.2846 10457.5938 6895.7625 88.9836 -81052.7614 500.2866 0.0000 0.0000 24460.3968 -36802.4534 310.8459 -61262.8502 -36625.9350 312.2294 -326.0069 -289.4244 350706.4356 3.0739 2.4241 PRESSURE: 47939500 -456.512 -31.1335 -58.875 -31.1335 304.463 124.832 -58.875 124.832 -343.343 GPRESSURE: 47939500 -514.095 95.3835 -118.283 -0.203534 307.393 196.352 26.7401 204.174 -210.706 PRESSAVG: 47939500 -40.0943 -38.7623 -6.97916 -38.7623 2.76064 30.6296 -6.97916 30.6296 -11.2899 GPRESSAVG: 47939500 -40.3468 -39.064 -6.9352 -40.4783 4.27021 29.3205 -4.72308 32.9668 -9.58517 TIMING: 47939500 CPU: 85789.7, 0.00926644/step Wall: 85789.7, 0.00926644/step, 5.30375 hours remaining, 3938.851562 MB of memory in use. ENERGY: 47939500 1822.9614 10438.1195 6895.5577 83.2613 -81554.3828 681.0194 0.0000 0.0000 24706.3616 -36927.1018 313.9717 -61633.4635 -36737.9794 310.4037 -165.1305 -139.1356 351957.9325 -16.2078 -15.2206 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 117.214 -467.039 90.6062 -467.039 -467.432 -306.908 90.6062 -306.908 -553.433 GPRESSURE: 47940000 108.304 -378.851 38.7272 -227.625 -382.727 -228.699 -76.0085 -430.311 -580.109 PRESSAVG: 47940000 -42.0066 -56.1794 11.8467 -56.1794 15.94 38.4249 11.8467 38.4249 -19.0875 GPRESSAVG: 47940000 -42.3373 -58.1642 12.9844 -55.2383 17.5126 39.4814 9.62625 36.7477 -18.2238 TIMING: 47940000 CPU: 85794.4, 0.00931415/step Wall: 85794.4, 0.00931415/step, 5.32976 hours remaining, 3944.851562 MB of memory 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 1940.4689 10517.0387 6939.2327 89.8478 -81175.3358 532.9354 0.0000 0.0000 24502.4403 -36653.3720 311.3802 -61155.8122 -36471.1188 311.7972 -301.2167 -284.8440 351906.1069 -15.0514 -14.3495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47940000 LDB: ============= START OF LOAD BALANCING ============== 85797.8 LDB: ============== END OF LOAD BALANCING =============== 85797.8 LDB: =============== DONE WITH MIGRATION ================ 85797.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85798.1 LDB: Largest compute 1040 load 0.043189 is 13.2% of average load 0.327480 LDB: Average compute 0.011193 is 3.4% of average load 0.327480 LDB: TIME 85798.1 LOAD: AVG 0.32748 MAX 0.355209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85798.1 LOAD: AVG 0.32748 MAX 0.355209 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85798.1 LOAD: AVG 0.32748 MAX 0.34521 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85798.1 LDB: =============== DONE WITH MIGRATION ================ 85798.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47940500 86.3051 -216.816 -41.0512 -216.816 88.0356 -68.8447 -41.0512 -68.8447 -186.309 GPRESSURE: 47940500 -82.9087 -384.062 3.80765 -347.094 124.12 -231.087 5.15347 -267.026 -8.89326 PRESSAVG: 47940500 -29.4717 18.1569 55.7458 18.1569 26.7687 4.41306 55.7458 4.41306 32.5877 GPRESSAVG: 47940500 -29.2604 17.9287 55.8349 17.3196 27.5881 4.53483 55.397 6.51432 32.6653 TIMING: 47940500 CPU: 85799, 0.00925867/step Wall: 85799, 0.00925867/step, 5.29673 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47940500 2023.6654 10528.3966 6848.0856 92.9978 -81398.0526 809.3383 0.0000 0.0000 24546.1504 -36549.4185 311.9357 -61095.5689 -36371.1273 312.6942 -3.9895 10.7727 351195.3178 9.9615 10.3310 PRESSURE: 47941000 -442.93 39.6273 33.5869 39.6273 251.523 84.5042 33.5869 84.5042 102.63 GPRESSURE: 47941000 -453.111 64.827 -29.2907 -138.958 311.719 57.8756 -216.734 -18.202 147.408 PRESSAVG: 47941000 -116.151 -42.6847 74.7791 -42.6847 71.6849 -3.88132 74.7791 -3.88132 18.2026 GPRESSAVG: 47941000 -115.141 -42.9196 73.5596 -43.1958 71.1924 -2.72499 73.903 -3.89293 17.1143 TIMING: 47941000 CPU: 85803.6, 0.00920278/step Wall: 85803.6, 0.00920278/step, 5.26348 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47941000 1912.2116 10386.9970 6889.9557 101.1404 -81124.8934 504.9256 0.0000 0.0000 24571.5665 -36758.0966 312.2587 -61329.6631 -36573.8653 312.7399 -29.5923 2.0054 350813.1398 -8.7544 -8.9449 PRESSURE: 47941500 -544.195 -39.5656 74.7236 -39.5656 -495.41 -49.4883 74.7236 -49.4883 862.327 GPRESSURE: 47941500 -540.301 -173.884 129.543 -57.9362 -473.759 -129.06 190.474 152.168 924.031 PRESSAVG: 47941500 -59.2818 -4.68168 17.0688 -4.68168 67.7086 -31.3004 17.0688 -31.3004 9.53598 GPRESSAVG: 47941500 -57.1269 -3.86297 15.5106 -4.50888 68.3306 -30.4868 18.0344 -28.679 9.2457 TIMING: 47941500 CPU: 85808.2, 0.00918888/step Wall: 85808.2, 0.00918888/step, 5.25425 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47941500 1861.1111 10482.7944 6927.9481 86.2122 -81537.5909 727.7441 0.0000 0.0000 24354.0566 -37097.7244 309.4945 -61451.7810 -36915.2563 310.9765 -59.0928 -30.0096 352639.3659 5.9876 6.8165 LDB: ============= START OF LOAD BALANCING ============== 85812.5 LDB: ============== END OF LOAD BALANCING =============== 85812.5 LDB: =============== DONE WITH MIGRATION ================ 85812.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85812.9 LDB: Largest compute 454 load 0.046100 is 14.0% of average load 0.329392 LDB: Average compute 0.011237 is 3.4% of average load 0.329392 LDB: TIME 85812.9 LOAD: AVG 0.329392 MAX 0.355037 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85812.9 LOAD: AVG 0.329392 MAX 0.355037 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85812.9 LOAD: AVG 0.329392 MAX 0.347302 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85812.9 LDB: =============== DONE WITH MIGRATION ================ 85812.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47942000 -237.636 -62.88 244.714 -62.88 -27.5244 57.1742 244.714 57.1742 -9.41277 GPRESSURE: 47942000 -168.17 -113.037 191.008 -93.9893 -9.0652 -60.4197 54.7336 -69.0729 -8.92153 PRESSAVG: 47942000 15.2981 38.2002 -24.4057 38.2002 42.5751 -70.0597 -24.4057 -70.0597 16.0587 GPRESSAVG: 47942000 13.5176 37.0693 -24.0301 38.6939 42.4024 -71.5579 -25.8117 -70.0611 15.1485 TIMING: 47942000 CPU: 85812.8, 0.00927165/step Wall: 85812.8, 0.00927165/step, 5.30029 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47942000 1934.5251 10492.8363 6913.9759 81.8040 -81758.6616 775.3214 0.0000 0.0000 24516.8191 -37043.3797 311.5629 -61560.1988 -36863.2473 311.1897 -91.5245 -62.0524 351766.2900 24.6440 23.6895 PRESSURE: 47942500 307.916 40.626 -6.19598 40.626 2.88312 356.232 -6.19598 356.232 119.919 GPRESSURE: 47942500 352.265 -133.219 53.6255 119.49 48.2376 254.615 228.255 367.604 88.254 PRESSAVG: 47942500 -51.6853 -12.0399 11.3116 -12.0399 33.554 10.4703 11.3116 10.4703 9.65892 GPRESSAVG: 47942500 -51.6283 -13.2231 11.4915 -8.88749 34.2106 12.587 12.3588 9.57797 8.31473 TIMING: 47942500 CPU: 85817.4, 0.00916276/step Wall: 85817.4, 0.00916276/step, 5.23677 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47942500 1839.9716 10436.4617 6851.4281 85.7142 -81537.2479 746.8295 0.0000 0.0000 24612.6020 -36964.2407 312.7801 -61576.8427 -36787.7563 310.6613 143.5727 162.9190 351107.9759 -2.8241 -3.0343 PRESSURE: 47943000 -285.908 177.146 269.471 177.146 135.976 84.0408 269.471 84.0408 -128.563 GPRESSURE: 47943000 -18.0718 146.231 332.676 193.655 9.36693 89.9234 218.482 49.3184 -192.866 PRESSAVG: 47943000 -45.1895 -22.3092 28.2386 -22.3092 0.208209 7.61637 28.2386 7.61637 -8.2422 GPRESSAVG: 47943000 -46.4095 -21.6848 27.6976 -22.9712 -0.529909 7.28234 28.096 8.34193 -5.79117 TIMING: 47943000 CPU: 85822, 0.00922294/step Wall: 85822, 0.00922294/step, 5.26988 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47943000 1908.1496 10477.4885 6902.3925 94.8745 -81619.8264 662.7731 0.0000 0.0000 24318.6752 -37255.4730 309.0449 -61574.1482 -37070.3757 310.5764 -92.8319 -67.1902 350460.2068 -17.7412 -17.5769 LDB: ============= START OF LOAD BALANCING ============== 85827.3 LDB: ============== END OF LOAD BALANCING =============== 85827.3 LDB: =============== DONE WITH MIGRATION ================ 85827.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85827.6 LDB: Largest compute 3084 load 0.046381 is 14.1% of average load 0.329599 LDB: Average compute 0.011223 is 3.4% of average load 0.329599 LDB: TIME 85827.6 LOAD: AVG 0.329599 MAX 0.361439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85827.7 LOAD: AVG 0.329599 MAX 0.361439 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85827.7 LOAD: AVG 0.329599 MAX 0.347366 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85827.7 LDB: =============== DONE WITH MIGRATION ================ 85827.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47943500 114.405 172.259 80.9297 172.259 -358.677 -121.728 80.9297 -121.728 684.959 GPRESSURE: 47943500 -13.4363 0.6702 81.5597 162.442 -183.261 -0.323742 -60.0976 -235.624 729.382 PRESSAVG: 47943500 -31.2693 11.9586 66.0096 11.9586 50.3342 -20.879 66.0096 -20.879 -12.5624 GPRESSAVG: 47943500 -28.6807 11.3445 65.4967 14.6957 50.6224 -20.8323 66.25 -21.2032 -13.8807 TIMING: 47943500 CPU: 85826.7, 0.00927864/step Wall: 85826.7, 0.00927864/step, 5.30042 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47943500 1865.4791 10514.4057 6895.6047 87.6973 -81535.5611 733.1243 0.0000 0.0000 24270.1319 -37169.1181 308.4280 -61439.2500 -36989.6308 309.4585 146.8957 177.5616 350386.9990 2.1675 2.6870 PRESSURE: 47944000 30.5829 17.7796 26.5481 17.7796 -85.135 -111.319 26.5481 -111.319 8.85102 GPRESSURE: 47944000 -48.2088 38.9812 -82.1494 -112.314 6.14419 -65.6783 25.1853 -119.383 -10.2593 PRESSAVG: 47944000 -70.2809 45.8877 77.8087 45.8877 54.7021 -6.72409 77.8087 -6.72409 12.3271 GPRESSAVG: 47944000 -69.662 47.332 77.6025 42.1494 53.8844 -5.81039 78.2467 -5.93487 12.1742 TIMING: 47944000 CPU: 85831.3, 0.00920902/step Wall: 85831.3, 0.00920902/step, 5.25937 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47944000 1959.5129 10533.2478 6852.5519 103.9910 -81688.1136 757.3861 0.0000 0.0000 24463.9548 -37017.4692 310.8911 -61481.4239 -36834.6195 310.5550 -15.2337 -17.4413 350237.9213 -1.0839 -1.2011 PRESSURE: 47944500 -525.623 -6.04593 243.792 -6.04593 35.5867 260.628 243.792 260.628 69.6204 GPRESSURE: 47944500 -357.596 -86.8211 91.3863 -82.5389 87.01 213.869 345.877 79.876 -122.807 PRESSAVG: 47944500 -107.114 13.2261 41.835 13.2261 67.0833 -11.1338 41.835 -11.1338 5.5834 GPRESSAVG: 47944500 -106.644 11.953 41.9685 12.7658 67.4944 -10.8171 41.4653 -12.1007 8.3317 TIMING: 47944500 CPU: 85835.9, 0.00919112/step Wall: 85835.9, 0.00919112/step, 5.24787 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47944500 1843.9700 10407.2777 6868.4596 94.9551 -81450.9870 589.7425 0.0000 0.0000 24541.8784 -37104.7036 311.8814 -61646.5821 -36924.9725 311.3520 -140.1385 -131.1308 350592.5034 -11.4824 -10.2726 LDB: ============= START OF LOAD BALANCING ============== 85842 LDB: ============== END OF LOAD BALANCING =============== 85842 LDB: =============== DONE WITH MIGRATION ================ 85842 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85842.4 LDB: Largest compute 3083 load 0.043056 is 13.1% of average load 0.329741 LDB: Average compute 0.011258 is 3.4% of average load 0.329741 LDB: TIME 85842.4 LOAD: AVG 0.329741 MAX 0.367454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85842.4 LOAD: AVG 0.329741 MAX 0.367454 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85842.4 LOAD: AVG 0.329741 MAX 0.347661 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85842.4 LDB: =============== DONE WITH MIGRATION ================ 85842.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47945000 WRITING COORDINATES TO RESTART FILE AT STEP 47945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47945000 195.117 192.852 91.05 192.852 115.569 -47.5278 91.05 -47.5278 586.772 GPRESSURE: 47945000 170.998 4.77734 73.1816 1.72522 260.863 -67.2907 -50.7962 21.3105 456.543 PRESSAVG: 47945000 -49.3416 9.06938 -3.46462 9.06938 51.7726 8.56407 -3.46462 8.56407 -18.6923 GPRESSAVG: 47945000 -49.5995 9.17214 -5.02342 6.86074 53.5846 8.54948 -4.43112 10.0786 -16.8449 TIMING: 47945000 CPU: 85840.5, 0.00930282/step Wall: 85840.5, 0.00930282/step, 5.31036 hours remaining, 3944.851562 MB of memory 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 1944.6104 10532.6895 6906.3085 88.4452 -81649.6682 681.8205 0.0000 0.0000 24504.5124 -36991.2817 311.4065 -61495.7941 -36811.0439 311.4055 299.1525 296.1343 347802.5746 -5.4204 -4.2866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47945000 PRESSURE: 47945500 349.531 -42.2622 -227.874 -42.2622 91.7886 -319.163 -227.874 -319.163 479.33 GPRESSURE: 47945500 296.192 -74.6738 -210.492 -52.3341 166.271 -312.047 -305.97 -99.4108 505.608 PRESSAVG: 47945500 -53.8082 -40.7583 -24.8983 -40.7583 80.82 -22.7029 -24.8983 -22.7029 -3.88646 GPRESSAVG: 47945500 -55.2817 -41.7001 -24.2444 -39.333 82.0717 -21.7401 -23.3608 -22.1682 -2.85002 TIMING: 47945500 CPU: 85845.1, 0.00922318/step Wall: 85845.1, 0.00922318/step, 5.26362 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47945500 1865.7880 10381.9541 6866.6689 82.9508 -81339.2675 502.1734 0.0000 0.0000 24366.2925 -37273.4397 309.6500 -61639.7322 -37101.4795 310.2967 306.8830 322.6905 349854.7596 7.7084 7.9800 PRESSURE: 47946000 -85.7345 2.65692 -35.9354 2.65692 336.208 350.36 -35.9354 350.36 -339.38 GPRESSURE: 47946000 8.10645 -92.1735 -73.9015 271.619 393.471 410.311 -37.2974 170.432 -366.877 PRESSAVG: 47946000 -47.8712 -26.6676 -16.4563 -26.6676 110.06 -26.9422 -16.4563 -26.9422 28.5029 GPRESSAVG: 47946000 -48.0961 -26.2282 -18.0267 -26.0887 112.79 -27.0558 -17.2694 -29.2234 27.3562 TIMING: 47946000 CPU: 85849.7, 0.00924025/step Wall: 85849.7, 0.00924025/step, 5.27208 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47946000 1921.8329 10441.8120 6925.3946 99.1941 -81468.8955 600.4523 0.0000 0.0000 24338.9774 -37141.2322 309.3029 -61480.2096 -36967.9806 309.9207 -29.6355 11.5671 347881.0430 30.2306 30.6832 PRESSURE: 47946500 345.929 -127.723 -158.115 -127.723 23.8658 -255.075 -158.115 -255.075 -106.261 GPRESSURE: 47946500 401.678 88.708 -148.583 -157.016 45.4426 -269.159 -231.593 -300.084 -105.158 PRESSAVG: 47946500 -36.6483 -17.5506 -13.0684 -17.5506 17.7386 -43.3485 -13.0684 -43.3485 3.0556 GPRESSAVG: 47946500 -35.1454 -16.0623 -10.2192 -17.0175 17.945 -42.2235 -14.4464 -41.7864 3.43944 TIMING: 47946500 CPU: 85854.4, 0.00921397/step Wall: 85854.4, 0.00921397/step, 5.2558 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47946500 1872.0022 10393.7642 6889.6949 96.7910 -81532.0310 766.8953 0.0000 0.0000 24387.5670 -37125.3165 309.9204 -61512.8835 -36948.5558 310.3826 87.8445 113.9878 351505.4098 -5.2847 -4.5870 LDB: ============= START OF LOAD BALANCING ============== 85856.8 LDB: ============== END OF LOAD BALANCING =============== 85856.8 LDB: =============== DONE WITH MIGRATION ================ 85856.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85857.2 LDB: Largest compute 1084 load 0.045059 is 13.7% of average load 0.328094 LDB: Average compute 0.011229 is 3.4% of average load 0.328094 LDB: TIME 85857.2 LOAD: AVG 0.328094 MAX 0.353621 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85857.2 LOAD: AVG 0.328094 MAX 0.353621 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85857.2 LOAD: AVG 0.328094 MAX 0.345221 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85857.2 LDB: =============== DONE WITH MIGRATION ================ 85857.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47947000 -109.281 107.082 -387.239 107.082 186.893 -289.783 -387.239 -289.783 -497.562 GPRESSURE: 47947000 -184.312 136.881 -111.367 -72.9935 264.648 -274.505 -363.586 -366.064 -408.061 PRESSAVG: 47947000 -23.6066 -4.48671 -22.0403 -4.48671 36.1046 -17.3323 -22.0403 -17.3323 26.2531 GPRESSAVG: 47947000 -23.2465 -3.97663 -23.3006 -6.58949 37.726 -16.664 -21.7144 -19.2103 25.6931 TIMING: 47947000 CPU: 85859, 0.00934023/step Wall: 85859, 0.00934023/step, 5.32653 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47947000 1918.8045 10478.6638 6858.1253 92.1797 -81715.5825 630.7571 0.0000 0.0000 24485.3699 -37251.6822 311.1633 -61737.0521 -37080.2217 309.8329 -139.9835 -109.2418 348781.3472 12.9170 13.3909 PRESSURE: 47947500 -587.929 -68.1897 -111.627 -68.1897 -159.169 4.02209 -111.627 4.02209 -153.69 GPRESSURE: 47947500 -502.21 59.2061 -202.946 -56.4557 -132.521 49.6009 -72.0215 -3.74212 -156.221 PRESSAVG: 47947500 -46.3361 -11.9669 -34.7316 -11.9669 37.1402 -34.9688 -34.7316 -34.9688 25.2379 GPRESSAVG: 47947500 -45.9686 -13.3241 -35.7264 -12.0859 37.0883 -37.5419 -34.7094 -34.2544 24.456 TIMING: 47947500 CPU: 85863.7, 0.00925844/step Wall: 85863.7, 0.00925844/step, 5.2786 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47947500 1934.8193 10443.4460 6880.4409 98.0832 -81107.9081 271.0429 0.0000 0.0000 24432.5453 -37047.5305 310.4920 -61480.0758 -36872.5806 310.8903 -300.2627 -263.6509 349427.9905 5.3474 5.1919 PRESSURE: 47948000 -95.9661 -172.387 -36.737 -172.387 -87.7728 39.3296 -36.737 39.3296 -304.034 GPRESSURE: 47948000 -97.8781 -50.1769 -17.6517 -144.082 -63.388 -139.985 -42.9423 72.7045 -283.133 PRESSAVG: 47948000 -22.8636 -14.6829 20.516 -14.6829 -5.11258 3.01993 20.516 3.01993 -14.5039 GPRESSAVG: 47948000 -23.0022 -12.589 19.8188 -15.7133 -2.12081 3.99107 19.9989 1.77159 -13.9531 TIMING: 47948000 CPU: 85868.3, 0.00925048/step Wall: 85868.3, 0.00925048/step, 5.27277 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47948000 1924.1512 10407.8668 6853.1029 97.2146 -81253.8676 539.4724 0.0000 0.0000 24439.9692 -36992.0905 310.5863 -61432.0597 -36806.9665 310.7980 -162.5910 -148.1330 351057.8295 -14.1600 -13.0254 LDB: ============= START OF LOAD BALANCING ============== 85871.7 LDB: ============== END OF LOAD BALANCING =============== 85871.7 LDB: =============== DONE WITH MIGRATION ================ 85871.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85872 LDB: Largest compute 3084 load 0.044694 is 13.6% of average load 0.327766 LDB: Average compute 0.011214 is 3.4% of average load 0.327766 LDB: TIME 85872 LOAD: AVG 0.327766 MAX 0.34951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85872 LOAD: AVG 0.327766 MAX 0.34951 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85872 LOAD: AVG 0.327766 MAX 0.345357 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85872 LDB: =============== DONE WITH MIGRATION ================ 85872 Info: useSync: 1 useProxySync: 0 PRESSURE: 47948500 -155.535 143.152 274.606 143.152 -118.82 24.1553 274.606 24.1553 -635.768 GPRESSURE: 47948500 -139.859 86.6866 188.98 119.302 -305.157 71.0141 313.164 110.429 -445.122 PRESSAVG: 47948500 -22.5986 8.13159 13.1426 8.13159 66.8957 -16.0263 13.1426 -16.0263 -1.69058 GPRESSAVG: 47948500 -22.3419 4.85884 10.7404 10.5971 66.8274 -15.727 12.1534 -14.8532 -1.11283 TIMING: 47948500 CPU: 85872.9, 0.00922327/step Wall: 85872.9, 0.00922327/step, 5.25599 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47948500 1901.7817 10399.0498 6863.9563 92.0799 -81182.4867 653.7579 0.0000 0.0000 24374.2007 -36897.6604 309.7505 -61271.8610 -36724.6560 310.1358 -303.3741 -296.7125 351957.9443 14.2022 14.4576 PRESSURE: 47949000 29.6582 -141.781 14.1559 -141.781 97.4492 -23.0121 14.1559 -23.0121 -878.275 GPRESSURE: 47949000 -127.587 68.2471 -97.3681 -189.152 244.107 -158.02 27.4084 -89.4578 -848.131 PRESSAVG: 47949000 -81.8976 -22.9143 16.5954 -22.9143 27.4776 -6.18124 16.5954 -6.18124 3.39121 GPRESSAVG: 47949000 -81.4813 -22.5603 16.9044 -24.4021 28.3636 -5.09684 18.043 -5.95175 4.17036 TIMING: 47949000 CPU: 85877.5, 0.00926008/step Wall: 85877.5, 0.00926008/step, 5.27567 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47949000 1896.3179 10521.1839 6913.3665 85.3806 -81642.0553 702.7390 0.0000 0.0000 24665.6660 -36857.4013 313.4545 -61523.0673 -36682.8229 311.2070 -250.3891 -243.8704 350479.2167 -17.0096 -16.3158 PRESSURE: 47949500 -605.281 -33.6712 -21.9347 -33.6712 -282.687 -475.366 -21.9347 -475.366 -467.323 GPRESSURE: 47949500 -467.305 94.213 23.0009 -23.3728 -246.021 -389.1 -171.51 -403.984 -548.856 PRESSAVG: 47949500 -45.7775 -8.15483 -2.85311 -8.15483 33.7503 47.7153 -2.85311 47.7153 37.7484 GPRESSAVG: 47949500 -46.2623 -8.33716 -2.85412 -8.57315 32.1376 47.5866 -5.12073 48.5602 38.0538 TIMING: 47949500 CPU: 85882.1, 0.00923874/step Wall: 85882.1, 0.00923874/step, 5.26223 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47949500 1942.4701 10546.0448 6871.7232 78.3395 -81115.3757 598.3520 0.0000 0.0000 24393.1449 -36685.3012 309.9913 -61078.4461 -36514.1912 311.8678 -451.7635 -420.7275 351161.7727 8.5737 7.9764 LDB: ============= START OF LOAD BALANCING ============== 85886.4 LDB: ============== END OF LOAD BALANCING =============== 85886.4 LDB: =============== DONE WITH MIGRATION ================ 85886.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85886.8 LDB: Largest compute 3084 load 0.044620 is 13.6% of average load 0.328677 LDB: Average compute 0.011229 is 3.4% of average load 0.328677 LDB: TIME 85886.8 LOAD: AVG 0.328677 MAX 0.355071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85886.8 LOAD: AVG 0.328677 MAX 0.355071 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85886.8 LOAD: AVG 0.328677 MAX 0.346446 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85886.8 LDB: =============== DONE WITH MIGRATION ================ 85886.8 Info: useSync: 1 useProxySync: 0 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 -178.699 -45.5218 -85.4388 -45.5218 -526.838 -166.787 -85.4388 -166.787 -160.908 GPRESSURE: 47950000 -56.0077 -52.6623 -49.4601 -77.7191 -457.908 -224.327 -100.387 -154.979 -197.261 PRESSAVG: 47950000 -20.071 -33.9185 -9.6375 -33.9185 -25.7813 -17.9439 -9.6375 -17.9439 8.84006 GPRESSAVG: 47950000 -19.0346 -34.3896 -11.169 -33.819 -28.329 -17.2205 -6.23474 -17.1258 8.80532 TIMING: 47950000 CPU: 85886.8, 0.00929073/step Wall: 85886.8, 0.00929073/step, 5.29056 hours remaining, 3944.851562 MB of memory 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 1919.4624 10557.4729 6896.2179 87.6749 -81001.7247 365.4692 0.0000 0.0000 24457.3333 -36718.0942 310.8070 -61175.4275 -36539.3546 312.3094 -288.8148 -237.0589 351426.1380 -12.3374 -12.8527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47950000 PRESSURE: 47950500 -248.988 -163.345 -190.447 -163.345 164.585 -346.128 -190.447 -346.128 482.338 GPRESSURE: 47950500 -218.081 -117.777 -84.7711 -260.082 222.264 -240.576 -198.363 -377.235 403.971 PRESSAVG: 47950500 1.94919 6.26508 18.9771 6.26508 19.2996 -3.36207 18.9771 -3.36207 -10.9117 GPRESSAVG: 47950500 0.383064 5.32166 19.3153 7.82064 21.4052 -4.53453 18.1065 -0.718901 -11.7681 TIMING: 47950500 CPU: 85891.4, 0.00918753/step Wall: 85891.4, 0.00918753/step, 5.23051 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47950500 1972.7576 10563.8959 6916.9949 91.2872 -81569.1651 764.9686 0.0000 0.0000 24422.2503 -36837.0107 310.3611 -61259.2610 -36660.0151 311.3380 132.6451 136.0515 350631.2308 3.4457 3.3401 PRESSURE: 47951000 517.409 24.9076 -116.858 24.9076 178.755 87.5439 -116.858 87.5439 99.2727 GPRESSURE: 47951000 508.615 0.856946 7.21687 17.9582 245.392 56.2854 -93.0583 12.3306 118.477 PRESSAVG: 47951000 -48.6474 1.17215 27.2862 1.17215 12.7114 25.4699 27.2862 25.4699 1.22369 GPRESSAVG: 47951000 -47.5339 0.111457 26.1653 -0.11658 11.8473 22.7114 29.05 26.7857 1.77981 TIMING: 47951000 CPU: 85896, 0.00919889/step Wall: 85896, 0.00919889/step, 5.2357 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47951000 1889.8409 10542.7960 6914.8339 83.0769 -81493.5999 784.7992 0.0000 0.0000 24454.2601 -36823.9929 310.7679 -61278.2530 -36640.7816 310.5809 265.1454 290.8280 350405.1789 -11.5708 -11.3023 LDB: ============= START OF LOAD BALANCING ============== 85901.2 LDB: ============== END OF LOAD BALANCING =============== 85901.2 LDB: =============== DONE WITH MIGRATION ================ 85901.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85901.6 LDB: Largest compute 238 load 0.046683 is 14.2% of average load 0.328927 LDB: Average compute 0.011199 is 3.4% of average load 0.328927 LDB: TIME 85901.6 LOAD: AVG 0.328927 MAX 0.356467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85901.6 LOAD: AVG 0.328927 MAX 0.356467 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85901.6 LOAD: AVG 0.328927 MAX 0.346702 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85901.6 LDB: =============== DONE WITH MIGRATION ================ 85901.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47951500 412.595 -168.486 -23.274 -168.486 502.292 -4.52481 -23.274 -4.52481 -281.753 GPRESSURE: 47951500 368.487 -114.122 -29.4934 -153.121 468.204 5.42985 -84.2971 33.7227 -157.672 PRESSAVG: 47951500 13.5494 72.5704 12.2463 72.5704 34.0313 -15.3797 12.2463 -15.3797 35.6231 GPRESSAVG: 47951500 10.4203 72.0497 11.029 72.7793 32.7243 -13.8039 12.6466 -15.6875 35.4312 TIMING: 47951500 CPU: 85900.6, 0.0092311/step Wall: 85900.6, 0.0092311/step, 5.25275 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47951500 1909.5136 10482.8594 6960.2812 93.9788 -81233.7757 655.4774 0.0000 0.0000 24545.9832 -36585.6821 311.9335 -61131.6653 -36414.2972 312.1031 211.0448 226.3398 351356.6337 27.7346 26.1919 PRESSURE: 47952000 302.246 -160.308 166.335 -160.308 22.7525 -16.9525 166.335 -16.9525 397.251 GPRESSURE: 47952000 274.816 -223.781 81.0904 -101.268 91.7115 8.9718 111.053 -84.5941 454.222 PRESSAVG: 47952000 -16.5188 -21.2256 2.73197 -21.2256 -23.1199 11.2317 2.73197 11.2317 3.43862 GPRESSAVG: 47952000 -17.4459 -22.1055 2.65845 -19.1835 -23.6452 11.0414 0.837511 10.9379 4.02509 TIMING: 47952000 CPU: 85905.2, 0.00917581/step Wall: 85905.2, 0.00917581/step, 5.22002 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47952000 1889.5324 10591.5814 6861.8460 85.6870 -81089.1896 572.9009 0.0000 0.0000 24468.9103 -36618.7316 310.9541 -61087.6418 -36442.2869 312.5640 240.7500 273.5831 351046.6452 -12.0667 -12.3553 PRESSURE: 47952500 -327.928 -80.6812 319.447 -80.6812 -295.776 -232.594 319.447 -232.594 -405.149 GPRESSURE: 47952500 -441.871 -118.482 297.47 -26.701 -241.833 -71.2077 203.822 -219.34 -340.721 PRESSAVG: 47952500 -52.7786 -30.7456 82.5339 -30.7456 31.6116 20.1002 82.5339 20.1002 3.29913 GPRESSAVG: 47952500 -51.4555 -31.1842 83.4753 -33.327 29.9392 20.716 82.62 19.8508 3.57303 TIMING: 47952500 CPU: 85909.8, 0.00922336/step Wall: 85909.8, 0.00922336/step, 5.24579 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47952500 1941.8631 10403.4417 6896.4777 84.9107 -81244.2355 636.6853 0.0000 0.0000 24458.7067 -36822.1504 310.8244 -61280.8570 -36648.5092 311.8942 -342.9513 -341.4748 350667.5753 -5.9559 -5.9811 LDB: ============= START OF LOAD BALANCING ============== 85915.9 LDB: ============== END OF LOAD BALANCING =============== 85915.9 LDB: =============== DONE WITH MIGRATION ================ 85915.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85916.3 LDB: Largest compute 458 load 0.043747 is 13.3% of average load 0.328482 LDB: Average compute 0.011215 is 3.4% of average load 0.328482 LDB: TIME 85916.3 LOAD: AVG 0.328482 MAX 0.359681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85916.3 LOAD: AVG 0.328482 MAX 0.359681 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85916.3 LOAD: AVG 0.328482 MAX 0.345958 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85916.3 LDB: =============== DONE WITH MIGRATION ================ 85916.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47953000 223.002 376.57 -143.788 376.57 281.073 244.14 -143.788 244.14 97.7258 GPRESSURE: 47953000 292.357 332.045 -74.9833 320.307 305.006 121.553 -116.311 95.0826 30.4823 PRESSAVG: 47953000 -57.9541 31.7457 44.9005 31.7457 39.2057 -31.2081 44.9005 -31.2081 5.87385 GPRESSAVG: 47953000 -56.2944 32.784 45.9432 31.0286 38.6625 -31.8755 44.0622 -33.4651 6.21014 TIMING: 47953000 CPU: 85914.4, 0.00920331/step Wall: 85914.4, 0.00920331/step, 5.23311 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47953000 1894.7392 10336.5793 6884.1653 81.7656 -81607.9223 706.0996 0.0000 0.0000 24401.6729 -37302.9004 310.0996 -61704.5733 -37112.2115 310.2782 200.6002 209.2818 350294.0880 -4.2915 -3.8073 PRESSURE: 47953500 -25.6102 -365.337 -125.491 -365.337 -339.835 -154.936 -125.491 -154.936 -167.885 GPRESSURE: 47953500 -94.6007 -324.181 -213.128 -179.393 -200.284 -75.6093 -133.081 -322.114 -165.019 PRESSAVG: 47953500 25.7914 -22.638 17.1182 -22.638 9.72538 -9.20526 17.1182 -9.20526 1.66308 GPRESSAVG: 47953500 25.0299 -23.0343 15.4143 -21.1944 8.62123 -9.83097 15.4603 -7.27196 2.50521 TIMING: 47953500 CPU: 85919, 0.00922017/step Wall: 85919, 0.00922017/step, 5.24141 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47953500 1861.7599 10443.1698 6888.4258 88.1448 -81424.5633 404.2314 0.0000 0.0000 24222.2807 -37516.5509 307.8199 -61738.8315 -37338.3347 309.3376 -177.7768 -153.3012 351477.5034 12.3933 12.0521 PRESSURE: 47954000 502.049 215.799 117.322 215.799 64.2798 -148.731 117.322 -148.731 177.744 GPRESSURE: 47954000 524.517 313.325 194.294 363.519 34.3205 -255.844 276.855 -317.479 192.044 PRESSAVG: 47954000 51.9757 25.7311 82.19 25.7311 -32.5259 -46.9543 82.19 -46.9543 -10.583 GPRESSAVG: 47954000 50.4982 26.1986 83.5077 26.2157 -32.8379 -45.5846 80.4057 -45.8616 -8.46113 TIMING: 47954000 CPU: 85923.6, 0.00923442/step Wall: 85923.6, 0.00923442/step, 5.24823 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47954000 1898.8071 10378.4621 6853.6828 102.3769 -81474.9600 776.7075 0.0000 0.0000 24324.1941 -37140.7294 309.1150 -61464.9235 -36973.0445 308.5292 248.0242 250.2939 350653.1199 2.9556 3.0664 PRESSURE: 47954500 -219.324 390.995 0.549671 390.995 102.315 190.472 0.549672 190.472 315.969 GPRESSURE: 47954500 -289.463 224.725 -59.2883 308.372 136.983 94.8589 18.9705 302.027 411.828 PRESSAVG: 47954500 27.3582 32.0085 31.7088 32.0085 -48.7689 -45.5886 31.7088 -45.5886 13.0293 GPRESSAVG: 47954500 28.1536 33.3328 30.9693 31.4537 -46.043 -46.8876 32.7915 -45.1501 13.4925 TIMING: 47954500 CPU: 85928.2, 0.00922657/step Wall: 85928.2, 0.00922657/step, 5.24249 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47954500 1895.0686 10530.7988 6885.8839 83.8652 -81396.7066 527.3417 0.0000 0.0000 24549.4909 -36924.2575 311.9781 -61473.7484 -36746.1420 311.4025 66.3198 86.4493 350687.5752 -2.7938 -1.4656 LDB: ============= START OF LOAD BALANCING ============== 85930.7 LDB: ============== END OF LOAD BALANCING =============== 85930.7 LDB: =============== DONE WITH MIGRATION ================ 85930.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85931.1 LDB: Largest compute 3083 load 0.043408 is 13.2% of average load 0.328733 LDB: Average compute 0.011235 is 3.4% of average load 0.328733 LDB: TIME 85931.1 LOAD: AVG 0.328733 MAX 0.355354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85931.1 LOAD: AVG 0.328733 MAX 0.355354 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85931.1 LOAD: AVG 0.328733 MAX 0.346578 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85931.1 LDB: =============== DONE WITH MIGRATION ================ 85931.1 Info: useSync: 1 useProxySync: 0 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 96.1028 182.025 573.738 182.025 -203.776 -192.039 573.738 -192.039 -19.2061 GPRESSURE: 47955000 3.96276 -22.544 485.251 117.169 -127.175 -233.609 524.035 28.8717 47.805 PRESSAVG: 47955000 -60.6078 -1.01669 -26.276 -1.01669 71.6038 -70.7797 -26.276 -70.7797 -3.21203 GPRESSAVG: 47955000 -61.9561 -0.301978 -25.7828 -1.87439 73.5092 -70.1314 -27.8431 -68.9054 -2.80308 TIMING: 47955000 CPU: 85932.9, 0.00926941/step Wall: 85932.9, 0.00926941/step, 5.26554 hours remaining, 3944.851562 MB of memory 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 1940.4195 10382.0960 6922.8039 83.2595 -81555.0226 844.4369 0.0000 0.0000 24609.3120 -36772.6948 312.7383 -61382.0068 -36591.3658 311.4885 -42.2931 -25.1357 351735.4656 2.5947 2.9167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47955000 PRESSURE: 47955500 -59.2304 244.636 30.2406 244.636 123.23 -217.047 30.2406 -217.047 -236.438 GPRESSURE: 47955500 -43.7586 66.2985 -7.07376 102.505 139.65 -235.077 3.05129 -195.242 -155.431 PRESSAVG: 47955500 -54.9237 -35.6849 -11.0425 -35.6849 75.4541 -75.9455 -11.0425 -75.9455 24.7234 GPRESSAVG: 47955500 -53.6968 -35.2671 -10.1147 -35.0634 74.3204 -76.7311 -9.1997 -76.9083 25.8347 TIMING: 47955500 CPU: 85937.5, 0.00920417/step Wall: 85937.5, 0.00920417/step, 5.2272 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47955500 1920.6567 10449.3635 6932.8432 82.1424 -81642.9301 699.6340 0.0000 0.0000 24415.8921 -37142.3983 310.2803 -61558.2903 -36966.4678 311.0994 -57.4796 -19.8465 350179.5907 15.0846 15.4861 PRESSURE: 47956000 551.575 -95.6678 81.4667 -95.6678 1134.93 -322.337 81.4667 -322.337 125.477 GPRESSURE: 47956000 458.633 32.667 3.94905 149.305 1130 -362.044 188.924 -39.7188 281.353 PRESSAVG: 47956000 4.91006 9.34389 -1.25107 9.34389 21.3658 -113.343 -1.25107 -113.343 -7.22474 GPRESSAVG: 47956000 4.66244 10.9781 -2.40763 9.68986 23.0828 -112.513 -0.309087 -114.971 -6.53297 TIMING: 47956000 CPU: 85942.1, 0.00924298/step Wall: 85942.1, 0.00924298/step, 5.24796 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47956000 1961.4928 10350.1972 6877.1688 78.0231 -81838.9114 844.8812 0.0000 0.0000 24459.7940 -37267.3542 310.8382 -61727.1482 -37089.3373 309.8390 603.9926 623.3288 349555.4065 6.3504 7.0708 LDB: ============= START OF LOAD BALANCING ============== 85945.5 LDB: ============== END OF LOAD BALANCING =============== 85945.5 LDB: =============== DONE WITH MIGRATION ================ 85945.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85945.8 LDB: Largest compute 3084 load 0.047188 is 14.4% of average load 0.328156 LDB: Average compute 0.011234 is 3.4% of average load 0.328156 LDB: TIME 85945.9 LOAD: AVG 0.328156 MAX 0.355255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85945.9 LOAD: AVG 0.328156 MAX 0.355255 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85945.9 LOAD: AVG 0.328156 MAX 0.34584 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85945.9 LDB: =============== DONE WITH MIGRATION ================ 85945.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47956500 131.869 -353.121 123.03 -353.121 136.049 -0.469257 123.03 -0.469257 177.065 GPRESSURE: 47956500 41.2716 -375.246 32.2199 -599.794 160.082 14.7085 -75.6309 91.4867 303.463 PRESSAVG: 47956500 -25.8458 -32.7823 52.6739 -32.7823 85.762 -50.5968 52.6739 -50.5968 17.2588 GPRESSAVG: 47956500 -25.132 -33.5508 53.1122 -32.3444 84.475 -49.9785 51.9885 -51.5994 16.8676 TIMING: 47956500 CPU: 85946.7, 0.00921514/step Wall: 85946.7, 0.00921514/step, 5.23087 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47956500 1894.5212 10380.3129 6861.6278 86.4796 -81132.2530 530.6346 0.0000 0.0000 24458.6819 -36919.9949 310.8241 -61378.6768 -36745.7709 309.6635 148.3277 168.2722 351414.5998 25.7250 25.4035 PRESSURE: 47957000 -211.404 -61.8294 -400.4 -61.8294 -159.301 -147.662 -400.4 -147.662 -443.61 GPRESSURE: 47957000 -68.2609 141.388 -400.548 -143.122 -111.818 -75.317 -303.642 -143.409 -534.443 PRESSAVG: 47957000 -15.6118 -57.9625 4.03009 -57.9625 60.6551 -41.2577 4.03009 -41.2577 3.87792 GPRESSAVG: 47957000 -16.6021 -58.2371 4.66443 -58.7894 61.7261 -41.0579 5.0605 -39.2665 4.0497 TIMING: 47957000 CPU: 85951.3, 0.00920096/step Wall: 85951.3, 0.00920096/step, 5.22154 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47957000 1880.3312 10484.5283 6874.3474 94.0013 -81086.0218 524.2569 0.0000 0.0000 24533.0979 -36695.4589 311.7698 -61228.5568 -36517.0044 311.0244 -271.4384 -238.1739 351483.1969 16.3071 16.3912 PRESSURE: 47957500 41.9494 -22.5161 -125.688 -22.5161 -109.779 182.66 -125.688 182.66 344.566 GPRESSURE: 47957500 94.1333 -70.5408 -38.139 -4.13332 -51.3891 187.528 -256.742 146.009 296.496 PRESSAVG: 47957500 -23.4442 -9.86411 11.8729 -9.86411 35.0727 5.53357 11.8729 5.53357 -6.64152 GPRESSAVG: 47957500 -21.7407 -10.1955 10.5487 -6.77525 35.1358 5.42242 9.49295 2.64607 -6.58845 TIMING: 47957500 CPU: 85955.9, 0.00918955/step Wall: 85955.9, 0.00918955/step, 5.2138 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47957500 1890.4870 10547.9137 6872.3003 83.2213 -81343.3345 594.4970 0.0000 0.0000 24432.2849 -36922.6303 310.4887 -61354.9152 -36743.7573 311.3458 92.2454 113.0800 350837.5339 1.6623 2.2689 LDB: ============= START OF LOAD BALANCING ============== 85960.2 LDB: ============== END OF LOAD BALANCING =============== 85960.2 LDB: =============== DONE WITH MIGRATION ================ 85960.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85960.6 LDB: Largest compute 454 load 0.045151 is 13.7% of average load 0.328470 LDB: Average compute 0.011208 is 3.4% of average load 0.328470 LDB: TIME 85960.6 LOAD: AVG 0.32847 MAX 0.352108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85960.6 LOAD: AVG 0.32847 MAX 0.352108 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85960.6 LOAD: AVG 0.32847 MAX 0.345564 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85960.6 LDB: =============== DONE WITH MIGRATION ================ 85960.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47958000 -221.563 -9.34193 57.2373 -9.34193 -204.311 -228.261 57.2373 -228.261 -506.216 GPRESSURE: 47958000 -239.329 -73.1522 29.733 81.504 -173.209 -183.944 123.5 -216.326 -455.079 PRESSAVG: 47958000 -48.2031 -18.5931 -42.9009 -18.5931 60.2636 -30.8425 -42.9009 -30.8425 -8.96665 GPRESSAVG: 47958000 -48.584 -18.614 -40.8724 -21.2554 59.4405 -31.0998 -41.1267 -31.0949 -9.63618 TIMING: 47958000 CPU: 85960.5, 0.00923946/step Wall: 85960.5, 0.00923946/step, 5.24083 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47958000 1935.1091 10322.9591 6913.4267 95.5309 -81307.4638 514.0186 0.0000 0.0000 24608.8208 -36917.5986 312.7321 -61526.4194 -36727.2342 311.6589 -310.6967 -289.2055 350801.8937 1.0313 0.4068 PRESSURE: 47958500 31.4055 141.417 98.174 141.417 158.631 130.68 98.174 130.68 -206.783 GPRESSURE: 47958500 -25.5077 71.2901 134.835 -43.0176 172.625 182.314 133.551 120.784 -101.644 PRESSAVG: 47958500 6.10985 27.6835 -13.19 27.6835 -9.71106 -17.3549 -13.19 -17.3549 -14.882 GPRESSAVG: 47958500 5.95652 27.9804 -12.4626 26.7061 -10.1898 -17.7346 -12.7458 -18.3328 -14.1251 TIMING: 47958500 CPU: 85965.1, 0.00918088/step Wall: 85965.1, 0.00918088/step, 5.20632 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47958500 1914.4099 10581.6310 6928.3297 92.8384 -81648.3723 735.7279 0.0000 0.0000 24462.6331 -36932.8023 310.8743 -61395.4355 -36751.1284 311.5538 -5.5819 15.1580 350534.5525 -6.1611 -6.1195 PRESSURE: 47959000 -357.497 -119.364 -312.578 -119.364 -242.053 66.3139 -312.578 66.3139 218.413 GPRESSURE: 47959000 -507.057 -52.9469 -309.357 -0.631109 -130.194 50.6883 -191.458 -97.6185 335.759 PRESSAVG: 47959000 -43.9953 10.1487 -37.9164 10.1487 31.3113 -21.4116 -37.9164 -21.4116 1.41747 GPRESSAVG: 47959000 -44.7398 9.62954 -38.1357 10.9416 31.6029 -21.2123 -39.0913 -21.819 1.21312 TIMING: 47959000 CPU: 85969.7, 0.00923002/step Wall: 85969.7, 0.00923002/step, 5.23291 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47959000 1853.5623 10516.3225 6952.3551 92.2711 -81427.0986 519.0103 0.0000 0.0000 24549.6961 -36943.8813 311.9807 -61493.5774 -36773.3244 311.0260 -127.0459 -100.4972 351093.6000 -3.7555 -3.9746 LDB: ============= START OF LOAD BALANCING ============== 85975 LDB: ============== END OF LOAD BALANCING =============== 85975 LDB: =============== DONE WITH MIGRATION ================ 85975 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85975.3 LDB: Largest compute 732 load 0.045783 is 14.0% of average load 0.327069 LDB: Average compute 0.011200 is 3.4% of average load 0.327069 LDB: TIME 85975.3 LOAD: AVG 0.327069 MAX 0.352025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85975.3 LOAD: AVG 0.327069 MAX 0.352025 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85975.3 LOAD: AVG 0.327069 MAX 0.34464 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85975.3 LDB: =============== DONE WITH MIGRATION ================ 85975.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47959500 379.627 -202.206 83.5745 -202.206 154.367 100.132 83.5745 100.132 570.225 GPRESSURE: 47959500 549.083 -114.867 153.191 -173.332 149.993 176.282 17.8907 79.9033 508.815 PRESSAVG: 47959500 -9.84768 -17.259 12.2577 -17.259 62.8968 -36.7008 12.2577 -36.7008 18.9675 GPRESSAVG: 47959500 -7.97894 -16.5931 12.4173 -15.7305 62.3276 -37.7816 11.1564 -35.405 18.4038 TIMING: 47959500 CPU: 85974.4, 0.00930038/step Wall: 85974.4, 0.00930038/step, 5.27151 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47959500 1905.2104 10366.4189 6803.0965 92.7254 -81625.6065 681.6483 0.0000 0.0000 24532.9789 -37243.5282 311.7683 -61776.5071 -37062.5468 309.4855 368.0730 402.6303 349861.6724 24.0055 24.2508 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 -175.615 -189.337 -191.367 -189.337 269.158 93.9591 -191.367 93.9591 -133.941 GPRESSURE: 47960000 -337.893 -34.2523 -164.29 -395.572 374.4 -20.7617 -98.3219 105.551 38.7833 PRESSAVG: 47960000 16.688 -28.8496 -11.6039 -28.8496 26.8734 -24.04 -11.6039 -24.04 4.39325 GPRESSAVG: 47960000 16.9972 -28.3577 -13.0907 -28.7484 28.3738 -23.6566 -12.0476 -24.6233 3.51729 TIMING: 47960000 CPU: 85979, 0.00930135/step Wall: 85979, 0.00930135/step, 5.27077 hours remaining, 3944.851562 MB of memory 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 1877.3414 10389.9910 6920.4625 87.7193 -81331.0806 492.8420 0.0000 0.0000 24625.0683 -36937.6560 312.9386 -61562.7244 -36759.3636 309.3044 -13.4659 25.0968 351010.3947 15.9849 16.2961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47960000 PRESSURE: 47960500 18.0684 -107.772 -38.6873 -107.772 -139.249 -114.635 -38.6873 -114.635 -204.676 GPRESSURE: 47960500 61.429 19.8937 54.3613 -102.277 -16.5905 -67.1475 -176.968 -146.219 -309.471 PRESSAVG: 47960500 -31.103 5.17956 -45.8212 5.17956 -17.9446 17.0205 -45.8212 17.0205 -0.676218 GPRESSAVG: 47960500 -31.8662 6.1343 -46.2029 4.6242 -17.2963 19.2075 -45.104 18.5432 -2.21888 TIMING: 47960500 CPU: 85983.7, 0.00925281/step Wall: 85983.7, 0.00925281/step, 5.24198 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47960500 1926.7689 10387.2740 6898.3656 102.2501 -81363.3032 574.6305 0.0000 0.0000 24368.9034 -37105.1106 309.6832 -61474.0141 -36931.6831 310.5681 -108.6189 -88.2107 349905.4266 -16.5746 -17.1271 LDB: ============= START OF LOAD BALANCING ============== 85989.8 LDB: ============== END OF LOAD BALANCING =============== 85989.8 LDB: =============== DONE WITH MIGRATION ================ 85989.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85990.2 LDB: Largest compute 732 load 0.047086 is 14.3% of average load 0.328141 LDB: Average compute 0.011218 is 3.4% of average load 0.328141 LDB: TIME 85990.2 LOAD: AVG 0.328141 MAX 0.371861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 85990.2 LOAD: AVG 0.328141 MAX 0.371861 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 85990.2 LOAD: AVG 0.328141 MAX 0.345578 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 85990.2 LDB: =============== DONE WITH MIGRATION ================ 85990.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47961000 -53.461 382.347 59.3502 382.347 62.457 -78.0981 59.3502 -78.0981 291.842 GPRESSURE: 47961000 0.309142 350.275 24.6129 274.881 28.5418 -43.4309 94.667 0.0323649 379.695 PRESSAVG: 47961000 35.2371 5.30884 -34.6692 5.30884 -23.0956 30.4221 -34.6692 30.4221 5.53855 GPRESSAVG: 47961000 33.7529 2.85661 -33.5747 4.34664 -23.7824 31.4436 -35.2657 28.9147 5.61758 TIMING: 47961000 CPU: 85988.3, 0.00930214/step Wall: 85988.3, 0.00930214/step, 5.26863 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47961000 1894.6400 10422.9196 6856.9784 99.0543 -81323.1087 589.8035 0.0000 0.0000 24353.0242 -37106.6888 309.4814 -61459.7130 -36932.4867 310.3925 100.2794 136.1820 351181.6183 5.8934 5.1960 PRESSURE: 47961500 174.026 3.02578 -32.8493 3.02578 15.8759 -43.4123 -32.8493 -43.4123 -389.139 GPRESSURE: 47961500 212.126 -136.396 -75.9064 -163.348 -171.252 4.75361 -95.6845 -101.03 -219.173 PRESSAVG: 47961500 27.8777 10.1517 -60.296 10.1517 -30.0481 26.0556 -60.296 26.0556 7.89322 GPRESSAVG: 47961500 26.85 10.7055 -61.6531 12.9921 -29.1773 25.3171 -59.2538 27.641 7.19789 TIMING: 47961500 CPU: 85992.9, 0.00927393/step Wall: 85992.9, 0.00927393/step, 5.25136 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47961500 1900.5465 10442.6049 6917.5849 91.1397 -81348.6130 502.2998 0.0000 0.0000 24527.5432 -36966.8940 311.6992 -61494.4372 -36786.3606 310.2770 -66.4125 -59.4331 348888.4196 1.9076 1.6235 PRESSURE: 47962000 444.681 -79.0998 -40.0444 -79.0998 -12.8813 24.9299 -40.0444 24.9299 406.767 GPRESSURE: 47962000 312.911 -256.821 -107.629 259.613 132.249 -160.525 67.6409 85.055 504.305 PRESSAVG: 47962000 38.1063 -23.3585 14.5415 -23.3585 18.9015 -2.9335 14.5415 -2.9335 6.86187 GPRESSAVG: 47962000 38.9481 -22.0335 14.5878 -23.1858 19.5692 -5.76675 13.9829 -2.5983 7.92317 TIMING: 47962000 CPU: 85997.5, 0.00921952/step Wall: 85997.5, 0.00921952/step, 5.21927 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47962000 1860.0435 10251.7372 6901.8919 94.1591 -81466.0612 751.1403 0.0000 0.0000 24596.6631 -37010.4261 312.5776 -61607.0891 -36818.2018 311.2101 279.5221 316.4884 351764.8276 21.2899 22.1468 PRESSURE: 47962500 86.4273 -109.304 -144.053 -109.304 340.686 397.076 -144.053 397.076 319.519 GPRESSURE: 47962500 154.488 -196.601 -133.602 41.9586 357.48 234.641 -77.5446 252.575 352.561 PRESSAVG: 47962500 -3.85635 -32.3602 -0.0295833 -32.3602 12.419 21.6398 -0.0295833 21.6398 5.3338 GPRESSAVG: 47962500 -3.2313 -31.3397 1.14972 -34.5109 12.3921 23.1629 -2.46918 21.9253 6.16693 TIMING: 47962500 CPU: 86002.2, 0.00925828/step Wall: 86002.2, 0.00925828/step, 5.23993 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47962500 1876.3774 10532.9666 6901.2256 96.2339 -81677.4045 756.0512 0.0000 0.0000 24375.9458 -37138.6039 309.7727 -61514.5498 -36962.9197 310.4033 248.8772 288.1760 349761.1992 4.6321 5.1092 LDB: ============= START OF LOAD BALANCING ============== 86004.6 LDB: ============== END OF LOAD BALANCING =============== 86004.6 LDB: =============== DONE WITH MIGRATION ================ 86004.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86005 LDB: Largest compute 732 load 0.046273 is 14.1% of average load 0.328406 LDB: Average compute 0.011226 is 3.4% of average load 0.328406 LDB: TIME 86005 LOAD: AVG 0.328406 MAX 0.354553 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86005 LOAD: AVG 0.328406 MAX 0.354553 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86005 LOAD: AVG 0.328406 MAX 0.345738 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86005 LDB: =============== DONE WITH MIGRATION ================ 86005 Info: useSync: 1 useProxySync: 0 PRESSURE: 47963000 47.7173 177.081 28.4348 177.081 379.951 206.789 28.4348 206.789 -109.478 GPRESSURE: 47963000 43.0397 120.887 136.576 95.4832 320.437 125.59 83.2289 317.187 -73.1532 PRESSAVG: 47963000 -58.6532 -35.0904 37.4572 -35.0904 54.276 2.33934 37.4572 2.33934 2.03354 GPRESSAVG: 47963000 -57.5794 -36.4533 35.2447 -34.286 54.7363 3.04738 39.1255 0.327022 0.698087 TIMING: 47963000 CPU: 86006.8, 0.00925946/step Wall: 86006.8, 0.00925946/step, 5.23931 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47963000 1972.6663 10465.0400 6928.6580 87.0611 -81433.2424 613.6830 0.0000 0.0000 24523.4540 -36842.6799 311.6472 -61366.1339 -36672.0742 310.2573 106.0635 96.7744 350291.3073 -0.7812 -0.7150 PRESSURE: 47963500 -284.335 -153.482 83.0154 -153.482 -308.538 183.407 83.0154 183.407 216.94 GPRESSURE: 47963500 -225.973 -35.5712 -35.8375 -62.7161 -363.347 127.262 99.3071 340.416 244.744 PRESSAVG: 47963500 -36.3253 31.605 89.709 31.605 48.666 -66.4492 89.709 -66.4492 -2.17916 GPRESSAVG: 47963500 -36.7171 32.0544 91.3672 27.8814 48.808 -65.6187 89.2468 -65.5995 -0.962254 TIMING: 47963500 CPU: 86011.4, 0.00920295/step Wall: 86011.4, 0.00920295/step, 5.20606 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47963500 1964.5550 10572.9237 6903.4255 83.0910 -81531.4604 538.8736 0.0000 0.0000 24490.8259 -36977.7657 311.2326 -61468.5917 -36792.6774 311.2553 -125.3111 -114.8587 349896.3931 3.3872 3.7096 PRESSURE: 47964000 -126.046 -205.661 213.859 -205.661 -52.5367 -26.7202 213.859 -26.7202 -214.909 GPRESSURE: 47964000 -154.794 -243.333 313.408 -114.626 -79.7479 -3.50591 299.155 -126.672 -120.728 PRESSAVG: 47964000 -90.0339 5.09385 23.8753 5.09385 18.2196 12.902 23.8753 12.902 1.84374 GPRESSAVG: 47964000 -90.1015 5.02946 24.9778 6.74622 19.4299 14.7675 25.8452 12.5113 2.61113 TIMING: 47964000 CPU: 86016, 0.00921981/step Wall: 86016, 0.00921981/step, 5.21431 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47964000 1925.9544 10467.1380 6894.9016 83.2980 -81359.2203 536.2574 0.0000 0.0000 24337.6365 -37114.0343 309.2859 -61451.6709 -36940.8000 310.2737 -131.1641 -118.4233 349538.6528 -23.3235 -22.6868 LDB: ============= START OF LOAD BALANCING ============== 86019.4 LDB: ============== END OF LOAD BALANCING =============== 86019.4 LDB: =============== DONE WITH MIGRATION ================ 86019.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86019.8 LDB: Largest compute 732 load 0.045287 is 13.8% of average load 0.328270 LDB: Average compute 0.011255 is 3.4% of average load 0.328270 LDB: TIME 86019.8 LOAD: AVG 0.32827 MAX 0.353814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86019.8 LOAD: AVG 0.32827 MAX 0.353814 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86019.8 LOAD: AVG 0.32827 MAX 0.345563 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86019.8 LDB: =============== DONE WITH MIGRATION ================ 86019.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47964500 141.037 279.907 269.554 279.907 -369.051 -47.242 269.554 -47.242 182.296 GPRESSURE: 47964500 228.838 163.911 122.039 176.536 -341.713 -163.108 348.264 -35.3208 89.5375 PRESSAVG: 47964500 -51.5642 -21.9451 35.5978 -21.9451 71.2855 -22.5409 35.5978 -22.5409 -0.0683435 GPRESSAVG: 47964500 -51.6724 -20.4763 34.4282 -21.3047 70.817 -21.9562 33.3592 -23.1701 -0.0201481 TIMING: 47964500 CPU: 86020.6, 0.00922813/step Wall: 86020.6, 0.00922813/step, 5.21774 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47964500 1900.3429 10467.6574 6909.2939 91.3396 -81512.5311 717.1987 0.0000 0.0000 24559.1153 -36867.5832 312.1004 -61426.6986 -36679.7423 311.0806 -15.2392 -7.7792 349824.0045 6.5510 6.3748 WRITING COORDINATES TO DCD FILE AT STEP 47965000 WRITING COORDINATES TO RESTART FILE AT STEP 47965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47965000 155.891 102.232 -421.169 102.232 112.726 -341.252 -421.169 -341.252 373.587 GPRESSURE: 47965000 149.805 44.391 -275.705 156.137 171.557 -282.352 -338.424 -367.68 349.8 PRESSAVG: 47965000 -55.351 8.31329 25.2445 8.31329 70.4649 12.3067 25.2445 12.3067 15.6994 GPRESSAVG: 47965000 -54.9021 6.37832 25.6895 8.43131 71.5817 12.5855 26.8386 12.2114 12.7764 TIMING: 47965000 CPU: 86025.2, 0.00922866/step Wall: 86025.2, 0.00922866/step, 5.21676 hours remaining, 3944.851562 MB of memory 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 1891.1353 10448.8857 6842.7112 84.6350 -81242.4565 544.9204 0.0000 0.0000 24498.7198 -36931.4491 311.3329 -61430.1688 -36739.2451 311.0652 214.0680 223.7207 350990.5175 10.2711 9.8187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47965000 PRESSURE: 47965500 -11.1927 -147.255 -146.964 -147.255 10.2928 169.827 -146.964 169.827 -66.256 GPRESSURE: 47965500 68.3278 -51.2317 -177.665 99.4311 -137.913 432.342 -69.0904 206.449 59.5962 PRESSAVG: 47965500 45.5302 23.23 17.6238 23.23 44.2615 -54.1581 17.6238 -54.1581 -21.9863 GPRESSAVG: 47965500 42.4148 22.5834 17.6409 23.9597 44.607 -53.8893 18.2887 -55.002 -20.556 TIMING: 47965500 CPU: 86029.9, 0.0093341/step Wall: 86029.9, 0.0093341/step, 5.27506 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47965500 1921.3765 10409.6652 6911.4740 92.6131 -81119.3680 416.6499 0.0000 0.0000 24315.8903 -37051.6989 309.0095 -61367.5892 -36871.4141 311.8619 -22.3853 -3.3296 349301.1786 22.6018 22.1553 LDB: ============= START OF LOAD BALANCING ============== 86034.2 LDB: ============== END OF LOAD BALANCING =============== 86034.2 LDB: =============== DONE WITH MIGRATION ================ 86034.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86034.6 LDB: Largest compute 454 load 0.045610 is 13.9% of average load 0.328308 LDB: Average compute 0.011266 is 3.4% of average load 0.328308 LDB: TIME 86034.6 LOAD: AVG 0.328308 MAX 0.35273 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86034.6 LOAD: AVG 0.328308 MAX 0.35273 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86034.6 LOAD: AVG 0.328308 MAX 0.345526 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86034.6 LDB: =============== DONE WITH MIGRATION ================ 86034.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47966000 -519.448 134.084 -421.85 134.084 -526.691 38.8837 -421.85 38.8837 202.32 GPRESSURE: 47966000 -522.807 39.4643 -460.348 23.7965 -420.227 82.7607 -371.37 -134.03 197.773 PRESSAVG: 47966000 17.6327 21.9681 -2.43659 21.9681 -4.64642 -13.0989 -2.43659 -13.0989 12.6674 GPRESSAVG: 47966000 18.393 20.9449 -1.60203 21.6899 -6.07561 -14.3309 -4.73055 -12.4482 11.8565 TIMING: 47966000 CPU: 86034.6, 0.00927753/step Wall: 86034.6, 0.00927753/step, 5.24181 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47966000 1890.3650 10439.2666 6822.4865 92.8224 -81454.3844 532.4489 0.0000 0.0000 24345.4365 -37331.5584 309.3850 -61676.9949 -37161.5941 310.4867 -281.2731 -248.4201 349711.7493 8.5512 8.0580 PRESSURE: 47966500 -82.1543 -74.6253 166.282 -74.6253 408.464 340.154 166.282 340.154 -187.907 GPRESSURE: 47966500 -84.6639 -0.498107 92.8106 -160.649 414.504 320.094 260.044 188.308 -125.272 PRESSAVG: 47966500 7.19136 6.54849 -0.069512 6.54849 -5.00415 27.7285 -0.069512 27.7285 6.11401 GPRESSAVG: 47966500 8.40016 7.4591 0.102563 7.27956 -5.72344 27.5258 2.86498 27.1582 6.77736 TIMING: 47966500 CPU: 86039.2, 0.00929613/step Wall: 86039.2, 0.00929613/step, 5.25102 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47966500 1850.5149 10389.7608 6825.7960 77.5282 -81507.8884 644.8354 0.0000 0.0000 24450.8411 -37268.6119 310.7245 -61719.4530 -37103.7770 309.4848 46.1341 68.1894 350353.7874 2.7671 3.1514 PRESSURE: 47967000 611.786 201.692 -247.123 201.692 120.79 -132.503 -247.123 -132.503 141.542 GPRESSURE: 47967000 587.905 186.988 -281.881 123.396 114.001 -117.085 -291.869 31.872 200.635 PRESSAVG: 47967000 -4.31505 58.5481 27.697 58.5481 30.5602 37.0928 27.697 37.0928 4.00504 GPRESSAVG: 47967000 -6.08728 58.6208 29.3654 57.8064 32.0556 35.564 26.7331 38.9485 4.44957 TIMING: 47967000 CPU: 86043.8, 0.00926143/step Wall: 86043.8, 0.00926143/step, 5.23013 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47967000 1874.0338 10418.4502 6884.1229 85.6722 -81350.5051 486.3972 0.0000 0.0000 24475.3833 -37126.4455 311.0364 -61601.8288 -36947.9108 309.5967 291.3726 300.8472 349718.8548 10.0834 10.1393 LDB: ============= START OF LOAD BALANCING ============== 86049 LDB: ============== END OF LOAD BALANCING =============== 86049 LDB: =============== DONE WITH MIGRATION ================ 86049 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86049.4 LDB: Largest compute 732 load 0.043809 is 13.3% of average load 0.328559 LDB: Average compute 0.011223 is 3.4% of average load 0.328559 LDB: TIME 86049.4 LOAD: AVG 0.328559 MAX 0.350378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86049.4 LOAD: AVG 0.328559 MAX 0.350378 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86049.4 LOAD: AVG 0.328559 MAX 0.345928 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86049.4 LDB: =============== DONE WITH MIGRATION ================ 86049.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47967500 -387.206 131.794 -154.812 131.794 20.7347 135.158 -154.812 135.158 -252.839 GPRESSURE: 47967500 -320.499 173.123 -102.996 1.42503 -11.8134 126.162 -42.1455 189.743 -260.195 PRESSAVG: 47967500 74.1593 -3.65606 5.23074 -3.65606 -42.1097 -44.6482 5.23074 -44.6482 2.86634 GPRESSAVG: 47967500 74.8854 -2.32417 3.69811 -3.80632 -43.2616 -44.3137 5.3458 -45.2894 3.42749 TIMING: 47967500 CPU: 86048.4, 0.00921872/step Wall: 86048.4, 0.00921872/step, 5.20474 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47967500 1907.3731 10546.3109 6893.6210 97.4465 -81568.8529 651.9027 0.0000 0.0000 24424.1996 -37047.9991 310.3859 -61472.1987 -36870.9077 311.1563 -206.4366 -197.5025 350978.9486 11.6386 11.6838 PRESSURE: 47968000 -300.922 237.237 194.005 237.237 -587.003 -249.888 194.005 -249.888 -114.554 GPRESSURE: 47968000 -358.93 12.8205 75.8907 302.264 -296.788 -293.983 260.866 -290.072 -300.45 PRESSAVG: 47968000 10.9238 89.7599 52.9513 89.7599 34.1891 -0.341209 52.9513 -0.341209 6.40543 GPRESSAVG: 47968000 13.1068 89.0102 52.1882 89.7519 34.0228 -0.70415 52.8465 0.0790211 5.70698 TIMING: 47968000 CPU: 86053, 0.00919575/step Wall: 86053, 0.00919575/step, 5.19049 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47968000 1975.0540 10419.8543 6931.6693 88.8635 -81470.8661 576.7563 0.0000 0.0000 24691.2226 -36787.4461 313.7793 -61478.6687 -36611.5917 311.3101 -334.1596 -318.7224 351093.2475 17.1728 17.6122 PRESSURE: 47968500 341.043 -124.921 -247.577 -124.921 164.88 -20.2413 -247.577 -20.2413 -277.331 GPRESSURE: 47968500 340.996 -215.477 -208.629 -165.771 100.954 -108.453 -123.186 33.657 -207.763 PRESSAVG: 47968500 42.893 15.1542 -16.0985 15.1542 7.55287 -21.497 -16.0985 -21.497 -4.85784 GPRESSAVG: 47968500 41.4217 15.7866 -16.6168 15.4319 8.2316 -20.1991 -14.4091 -18.7153 -3.24656 TIMING: 47968500 CPU: 86057.7, 0.00926591/step Wall: 86057.7, 0.00926591/step, 5.2288 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47968500 1945.9966 10471.2184 6921.3784 122.5393 -81443.1287 607.6458 0.0000 0.0000 24608.1737 -36766.1764 312.7239 -61374.3502 -36589.1519 311.9129 76.1974 78.0624 348246.7738 15.1960 15.4689 LDB: ============= START OF LOAD BALANCING ============== 86063.8 LDB: ============== END OF LOAD BALANCING =============== 86063.8 LDB: =============== DONE WITH MIGRATION ================ 86063.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86064.2 LDB: Largest compute 732 load 0.043285 is 13.2% of average load 0.327609 LDB: Average compute 0.011201 is 3.4% of average load 0.327609 LDB: TIME 86064.2 LOAD: AVG 0.327609 MAX 0.356228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86064.2 LOAD: AVG 0.327609 MAX 0.356228 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86064.2 LOAD: AVG 0.327609 MAX 0.345182 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86064.2 LDB: =============== DONE WITH MIGRATION ================ 86064.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47969000 76.5661 62.9982 -505.348 62.9982 -337.795 -63.208 -505.348 -63.208 -375.996 GPRESSURE: 47969000 23.1317 51.8265 -519.476 49.2175 -277.776 -55.5632 -214.916 -15.3535 -268.685 PRESSAVG: 47969000 -14.3496 -3.09844 29.8383 -3.09844 10.8137 -24.0639 29.8383 -24.0639 -4.36395 GPRESSAVG: 47969000 -13.8586 -3.60449 32.5673 -4.89202 9.79633 -24.2451 28.8374 -22.9374 -5.72613 TIMING: 47969000 CPU: 86062.3, 0.00927954/step Wall: 86062.3, 0.00927954/step, 5.23521 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47969000 1867.0418 10531.1371 6922.6643 91.1767 -81609.0675 764.3759 0.0000 0.0000 24584.1549 -36848.5168 312.4186 -61432.6717 -36673.5010 311.7812 -212.4085 -174.4431 351749.7667 -2.6333 -3.2628 PRESSURE: 47969500 156.69 -420.048 -31.7299 -420.048 -253.736 -94.4309 -31.7299 -94.4309 -269.825 GPRESSURE: 47969500 235.701 -240.065 -132.385 -270.31 -226.661 -132.566 142.442 -16.455 -327.371 PRESSAVG: 47969500 18.9274 34.9075 -68.6835 34.9075 40.8024 32.5989 -68.6835 32.5989 31.5009 GPRESSAVG: 47969500 19.6241 34.0521 -70.2591 35.7423 41.1287 34.5296 -66.6168 32.5909 31.7416 TIMING: 47969500 CPU: 86066.9, 0.00926576/step Wall: 86066.9, 0.00926576/step, 5.22615 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47969500 1889.7357 10508.9899 6912.6629 100.3430 -81350.3587 488.7513 0.0000 0.0000 24503.7013 -36946.1748 311.3962 -61449.8761 -36750.8382 310.5793 -122.2900 -106.1106 350028.2469 30.4102 30.8315 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 241.634 208.029 230.938 208.029 587.824 -7.14047 230.938 -7.14047 186.124 GPRESSURE: 47970000 210.052 130.346 238.252 177.607 577.33 -244.896 201.528 -15.0745 268.942 PRESSAVG: 47970000 30.4372 -28.2158 25.3659 -28.2158 -10.9179 11.4252 25.3659 11.4252 13.8969 GPRESSAVG: 47970000 31.4596 -27.4817 25.5168 -28.4657 -11.3023 10.615 26.1116 11.5671 14.0386 TIMING: 47970000 CPU: 86071.6, 0.00928451/step Wall: 86071.6, 0.00928451/step, 5.23543 hours remaining, 3944.851562 MB of memory 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 1889.8069 10395.8169 6881.8672 95.2401 -81263.0628 706.0291 0.0000 0.0000 24592.0112 -36702.2914 312.5185 -61294.3026 -36518.0321 310.9804 338.5275 352.1082 351718.4281 11.1388 11.3986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47970000 PRESSURE: 47970500 -767.743 115.257 -198.067 115.257 -327.8 179.249 -198.067 179.249 350.477 GPRESSURE: 47970500 -645.258 63.5104 -271.396 264.779 -458.238 173.238 -141.265 151.617 395.765 PRESSAVG: 47970500 55.6659 24.9837 -12.9593 24.9837 7.42826 30.0169 -12.9593 30.0169 -2.77546 GPRESSAVG: 47970500 55.843 24.8884 -13.1054 24.0016 7.17233 29.88 -12.3797 30.2276 -2.73587 TIMING: 47970500 CPU: 86076.2, 0.00921382/step Wall: 86076.2, 0.00921381/step, 5.19429 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47970500 1931.6543 10530.4980 6921.2102 72.9419 -81434.7425 615.2155 0.0000 0.0000 24305.0086 -37058.2139 308.8712 -61363.2225 -36885.1703 310.9423 -248.3554 -235.9104 350183.9340 20.1062 20.0932 LDB: ============= START OF LOAD BALANCING ============== 86078.7 LDB: ============== END OF LOAD BALANCING =============== 86078.7 LDB: =============== DONE WITH MIGRATION ================ 86078.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86079 LDB: Largest compute 732 load 0.043540 is 13.2% of average load 0.328928 LDB: Average compute 0.011236 is 3.4% of average load 0.328928 LDB: TIME 86079 LOAD: AVG 0.328928 MAX 0.352141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86079 LOAD: AVG 0.328928 MAX 0.352141 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86079 LOAD: AVG 0.328928 MAX 0.345728 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86079 LDB: =============== DONE WITH MIGRATION ================ 86079 Info: useSync: 1 useProxySync: 0 PRESSURE: 47971000 407.304 79.9969 319.985 79.9969 45.8906 -175.611 319.985 -175.611 -7.13835 GPRESSURE: 47971000 535.62 122.21 379.894 154.518 21.5304 -80.6806 229.453 -61.6985 -64.8645 PRESSAVG: 47971000 44.1043 12.2322 -12.1659 12.2322 -28.4794 -14.8896 -12.1659 -14.8896 -20.6051 GPRESSAVG: 47971000 41.7985 14.1766 -12.8741 10.7127 -29.233 -14.2248 -12.1232 -15.8303 -21.1253 TIMING: 47971000 CPU: 86080.8, 0.00921478/step Wall: 86080.8, 0.00921478/step, 5.19355 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47971000 1897.9777 10429.7673 6871.3344 86.4981 -81414.0435 628.9472 0.0000 0.0000 24145.3859 -37354.1329 306.8427 -61499.5187 -37180.2916 310.3669 148.6853 164.0953 350530.6444 -1.6600 -2.8533 PRESSURE: 47971500 3.96014 -367.752 278.656 -367.752 -137.633 -312.511 278.656 -312.511 104.372 GPRESSURE: 47971500 191.212 -237.217 198.739 -311.006 -210.143 -435.175 210.837 -313.771 48.4056 PRESSAVG: 47971500 -14.9748 47.5872 17.4134 47.5872 -13.3665 -98.8572 17.4134 -98.8572 -5.2058 GPRESSAVG: 47971500 -15.2347 48.2879 17.3421 47.5386 -14.5535 -99.6753 19.7166 -97.1644 -7.81369 TIMING: 47971500 CPU: 86085.5, 0.00930548/step Wall: 86085.5, 0.00930548/step, 5.24338 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47971500 1923.1835 10400.0111 6911.1756 92.2094 -81584.1698 693.7223 0.0000 0.0000 24363.0096 -37200.8584 309.6083 -61563.8680 -37019.5797 308.8658 -9.7668 9.8249 350010.4321 -11.1824 -12.5340 PRESSURE: 47972000 -463.094 5.7293 53.8361 5.7293 -405.969 32.55 53.8361 32.55 384.428 GPRESSURE: 47972000 -323.733 106.263 156.229 196.455 -401.316 -70.7923 -1.51562 236.224 270.237 PRESSAVG: 47972000 11.1069 17.2385 -16.0126 17.2385 13.8433 -17.2637 -16.0126 -17.2637 -17.2165 GPRESSAVG: 47972000 9.93473 14.4104 -16.4708 18.7739 13.8899 -16.5943 -15.3152 -17.1311 -18.4943 TIMING: 47972000 CPU: 86090.1, 0.00925786/step Wall: 86090.1, 0.00925786/step, 5.21526 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47972000 1882.1444 10518.8949 6898.6215 93.3131 -81447.6038 498.4730 0.0000 0.0000 24354.9136 -37201.2433 309.5054 -61556.1569 -37026.2228 309.9982 -161.5450 -151.6040 350308.5248 2.5779 1.7768 LDB: ============= START OF LOAD BALANCING ============== 86093.5 LDB: ============== END OF LOAD BALANCING =============== 86093.5 LDB: =============== DONE WITH MIGRATION ================ 86093.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86093.8 LDB: Largest compute 454 load 0.043423 is 13.2% of average load 0.328054 LDB: Average compute 0.011211 is 3.4% of average load 0.328054 LDB: TIME 86093.8 LOAD: AVG 0.328054 MAX 0.351269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86093.8 LOAD: AVG 0.328054 MAX 0.351269 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86093.8 LOAD: AVG 0.328054 MAX 0.345881 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86093.8 LDB: =============== DONE WITH MIGRATION ================ 86093.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47972500 -179.123 192.102 -147.854 192.102 344.332 -370.276 -147.854 -370.276 301.571 GPRESSURE: 47972500 -191.393 266.794 -171.228 119.588 399.65 -189.332 -118.753 -142.388 274.914 PRESSAVG: 47972500 72.3402 30.6507 36.3113 30.6507 -21.5054 -58.0658 36.3113 -58.0658 18.9081 GPRESSAVG: 47972500 72.9063 31.9129 36.2024 29.2462 -21.3843 -58.618 35.9844 -57.994 18.5776 TIMING: 47972500 CPU: 86094.7, 0.00927487/step Wall: 86094.7, 0.00927487/step, 5.22356 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47972500 1904.2182 10483.6132 6883.8778 93.8178 -81435.5879 557.7133 0.0000 0.0000 24426.2652 -37086.0824 310.4122 -61512.3476 -36906.2679 310.2216 155.5933 161.0567 349676.9804 23.2476 23.3665 PRESSURE: 47973000 -799.787 64.8103 -232.785 64.8103 -327.606 -26.1154 -232.785 -26.1154 -336.578 GPRESSURE: 47973000 -808.864 39.5334 -239.197 -81.3023 -374.733 235.682 -21.8275 -172.973 -292.696 PRESSAVG: 47973000 27.8875 0.251083 -22.3234 0.251083 -32.0746 32.5613 -22.3234 32.5613 -5.77915 GPRESSAVG: 47973000 27.664 0.463378 -22.5615 -0.00786665 -33.9807 33.0415 -21.1234 32.8275 -3.92531 TIMING: 47973000 CPU: 86099.3, 0.00922867/step Wall: 86099.3, 0.00922867/step, 5.19625 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47973000 1921.6500 10496.9828 6837.7709 90.0391 -81258.9493 362.0704 0.0000 0.0000 24364.0994 -37186.3368 309.6221 -61550.4362 -37011.6186 309.4788 -487.9902 -492.0979 351421.0266 -3.3221 -3.4140 PRESSURE: 47973500 3.47497 198.881 11.2518 198.881 -145.593 22.0687 11.2518 22.0687 536.423 GPRESSURE: 47973500 64.265 187.276 27.1029 154.298 -99.0904 -99.2394 -4.137 -253.542 545.855 PRESSAVG: 47973500 5.4706 28.1643 -27.7018 28.1643 20.9303 -61.2285 -27.7018 -61.2285 -0.925998 GPRESSAVG: 47973500 5.97005 29.1952 -27.2376 27.7576 21.3409 -62.4705 -25.8193 -61.2697 -1.15305 TIMING: 47973500 CPU: 86104, 0.00924872/step Wall: 86104, 0.00924872/step, 5.20626 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47973500 1929.2629 10359.6977 6959.7838 92.2038 -81422.4800 486.6811 0.0000 0.0000 24290.2106 -37304.6402 308.6832 -61594.8508 -37124.7640 308.5904 131.4350 170.3431 350819.8819 8.4916 8.7193 LDB: ============= START OF LOAD BALANCING ============== 86108.3 LDB: ============== END OF LOAD BALANCING =============== 86108.3 LDB: =============== DONE WITH MIGRATION ================ 86108.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86108.7 LDB: Largest compute 3083 load 0.043750 is 13.3% of average load 0.329958 LDB: Average compute 0.011272 is 3.4% of average load 0.329958 LDB: TIME 86108.7 LOAD: AVG 0.329958 MAX 0.356821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86108.7 LOAD: AVG 0.329958 MAX 0.356821 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86108.7 LOAD: AVG 0.329958 MAX 0.347723 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86108.7 LDB: =============== DONE WITH MIGRATION ================ 86108.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47974000 -68.1226 293.925 193.988 293.925 245.262 -20.3713 193.988 -20.3713 -226.998 GPRESSURE: 47974000 138.608 245.994 173.944 376.821 160.625 -34.6941 -56.942 -145.017 -343.441 PRESSAVG: 47974000 -13.936 8.11812 54.3598 8.11812 -47.0599 -53.6393 54.3598 -53.6393 1.47723 GPRESSAVG: 47974000 -12.1263 9.18427 52.8799 8.22582 -46.7271 -53.3653 52.575 -52.5544 0.677452 TIMING: 47974000 CPU: 86108.6, 0.00931154/step Wall: 86108.6, 0.00931154/step, 5.24033 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47974000 1889.2382 10378.0660 6940.1344 84.1861 -82035.7323 846.3733 0.0000 0.0000 24508.5763 -37389.1579 311.4582 -61897.7343 -37203.1092 308.2471 -16.6194 -14.7359 350008.8379 -19.8396 -19.3920 PRESSURE: 47974500 34.9578 -76.5471 168.307 -76.5471 -267.655 241.753 168.307 241.753 165.832 GPRESSURE: 47974500 83.3224 59.5989 168.356 -21.5914 -205.738 165.504 184.784 195.446 138.877 PRESSAVG: 47974500 -26.7101 24.0932 12.9767 24.0932 75.7413 -11.8305 12.9767 -11.8305 21.0929 GPRESSAVG: 47974500 -26.67 22.4728 12.3011 25.1377 77.2487 -15.1072 11.8982 -9.21786 22.3484 TIMING: 47974500 CPU: 86113.2, 0.0092331/step Wall: 86113.2, 0.0092331/step, 5.1949 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47974500 1898.6941 10388.8694 6898.4529 98.3308 -81491.6534 576.2634 0.0000 0.0000 24502.2940 -37128.7488 311.3783 -61631.0428 -36952.4934 309.1599 -22.2886 5.4871 350386.0540 23.3747 24.3090 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 -524.846 21.5877 429.376 21.5877 -77.1715 -107.225 429.376 -107.225 -46.2283 GPRESSURE: 47975000 -460.423 70.9952 418.066 95.0708 -171.74 4.01485 385.767 -72.375 36.0591 PRESSAVG: 47975000 -25.4686 82.6307 -27.0276 82.6307 68.4989 10.8214 -27.0276 10.8214 -6.63237 GPRESSAVG: 47975000 -28.0713 81.2056 -27.5151 82.6804 68.7972 11.1483 -26.0147 9.10893 -7.45298 TIMING: 47975000 CPU: 86117.9, 0.00928202/step Wall: 86117.9, 0.00928202/step, 5.22113 hours remaining, 3944.851562 MB of memory 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 1890.9074 10424.6178 6932.0857 87.9569 -81574.7433 705.1532 0.0000 0.0000 24609.5886 -36924.4337 312.7419 -61534.0223 -36752.0869 311.9665 -216.0818 -198.7013 350876.8909 12.1326 11.0910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47975000 LDB: ============= START OF LOAD BALANCING ============== 86123.1 LDB: ============== END OF LOAD BALANCING =============== 86123.1 LDB: =============== DONE WITH MIGRATION ================ 86123.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86123.5 LDB: Largest compute 454 load 0.043156 is 13.1% of average load 0.329563 LDB: Average compute 0.011225 is 3.4% of average load 0.329563 LDB: TIME 86123.5 LOAD: AVG 0.329563 MAX 0.353201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86123.5 LOAD: AVG 0.329563 MAX 0.353201 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86123.5 LOAD: AVG 0.329563 MAX 0.346888 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86123.5 LDB: =============== DONE WITH MIGRATION ================ 86123.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47975500 -279.29 60.356 6.78976 60.356 -275.224 -96.4896 6.78976 -96.4896 -226.235 GPRESSURE: 47975500 -226.176 -67.5122 -39.9749 -84.0034 -213.921 -209.378 167.237 -81.7509 -289.356 PRESSAVG: 47975500 -65.9595 18.1217 -9.93648 18.1217 59.4721 -30.1837 -9.93648 -30.1837 -27.4486 GPRESSAVG: 47975500 -66.2401 19.7517 -7.25339 17.1001 59.6959 -29.7257 -11.2054 -31.0977 -26.4843 TIMING: 47975500 CPU: 86122.5, 0.00929057/step Wall: 86122.5, 0.00929056/step, 5.22465 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47975500 1929.5618 10487.7965 6937.0601 92.1861 -81412.6014 733.6322 0.0000 0.0000 24492.5125 -36739.8522 311.2540 -61232.3647 -36552.4823 311.9059 -260.2498 -243.1510 351870.2212 -11.3120 -11.0095 PRESSURE: 47976000 605.564 -56.9048 -468.05 -56.9048 159.977 64.6679 -468.05 64.6679 178.501 GPRESSURE: 47976000 580.472 -119.845 -536.51 -20.5934 113.235 -61.1844 -441.432 181.087 290.067 PRESSAVG: 47976000 0.804187 68.2764 -20.5118 68.2764 -9.89508 9.22747 -20.5118 9.22747 -7.00247 GPRESSAVG: 47976000 -0.853852 68.6685 -22.8811 70.7551 -11.1551 8.80579 -20.5946 8.37868 -6.25078 TIMING: 47976000 CPU: 86127.1, 0.00919316/step Wall: 86127.1, 0.00919317/step, 5.1686 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47976000 1849.9797 10402.5854 6973.4548 91.7661 -81339.1035 682.2239 0.0000 0.0000 24294.8325 -37044.2610 308.7419 -61339.0935 -36872.3401 311.0163 314.6805 327.9246 350802.0143 -5.3645 -6.0866 PRESSURE: 47976500 334.601 26.6405 84.4495 26.6405 -169.291 -32.8525 84.4495 -32.8525 76.0627 GPRESSURE: 47976500 244.448 -75.1492 58.8497 82.1695 -207.769 -68.0685 28.7953 -232.74 233.391 PRESSAVG: 47976500 -86.7297 35.4923 -3.50706 35.4923 72.4248 -25.8712 -3.50706 -25.8712 1.58214 GPRESSAVG: 47976500 -88.4221 34.8455 -3.99182 34.5219 72.6682 -26.2134 -2.42234 -25.0696 0.351149 TIMING: 47976500 CPU: 86131.7, 0.00919018/step Wall: 86131.7, 0.00919018/step, 5.16565 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47976500 1910.5204 10559.4945 6881.8795 89.5168 -81680.1827 711.8613 0.0000 0.0000 24514.9915 -37011.9187 311.5397 -61526.9102 -36840.9777 310.0279 80.4576 90.0234 349080.5825 -4.2409 -5.1342 LDB: ============= START OF LOAD BALANCING ============== 86137.9 LDB: ============== END OF LOAD BALANCING =============== 86137.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86137.9 LDB: ============= START OF LOAD BALANCING ============== 86138.2 LDB: Largest compute 3084 load 0.047607 is 14.5% of average load 0.329222 LDB: Average compute 0.011261 is 3.4% of average load 0.329222 LDB: TIME 86138.2 LOAD: AVG 0.329222 MAX 0.348416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86138.3 LOAD: AVG 0.329222 MAX 0.348416 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86138.3 LOAD: AVG 0.329222 MAX 0.346776 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86138.3 LDB: =============== DONE WITH MIGRATION ================ 86138.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47977000 -177.079 -46.9344 28.6421 -46.9344 -190.064 -243.696 28.6421 -243.696 -204.955 GPRESSURE: 47977000 -217.289 44.1835 63.4337 -58.1675 -210.077 -247.53 109.844 -336.293 -80.7889 PRESSAVG: 47977000 28.0664 46.3321 29.3475 46.3321 25.3691 -66.7306 29.3475 -66.7306 15.817 GPRESSAVG: 47977000 26.9526 48.0978 29.9353 45.0914 26.8145 -68.3201 28.1219 -64.4648 14.6958 TIMING: 47977000 CPU: 86136.4, 0.0092839/step Wall: 86136.4, 0.0092839/step, 5.21704 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47977000 1928.0508 10427.9588 6884.5857 114.0930 -81791.9084 614.2043 0.0000 0.0000 24531.0328 -37291.9830 311.7436 -61823.0158 -37110.8783 310.4585 -190.6991 -169.3851 349091.2138 23.0842 22.8210 PRESSURE: 47977500 203.256 -136.484 -172.48 -136.484 -223.238 -42.2434 -172.48 -42.2434 618.545 GPRESSURE: 47977500 143.36 -59.5589 -259.792 -174.017 -194.693 -36.0447 -159.995 -85.7664 719.1 PRESSAVG: 47977500 51.3856 -11.1717 -9.90037 -11.1717 -2.39195 -74.2894 -9.90037 -74.2894 6.31904 GPRESSAVG: 47977500 51.3215 -11.3163 -9.70306 -12.1302 -0.620509 -75.2206 -9.77733 -75.14 7.66276 TIMING: 47977500 CPU: 86141, 0.00925911/step Wall: 86141, 0.00925911/step, 5.20182 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47977500 1874.1764 10482.4318 6920.1879 88.1710 -81977.1625 834.7320 0.0000 0.0000 24073.2008 -37704.2626 305.9254 -61777.4634 -37527.8702 308.5943 199.5210 222.5890 347790.6953 18.4376 19.4546 PRESSURE: 47978000 -235.346 -142.001 -150.258 -142.001 146.82 -34.2272 -150.258 -34.2272 -206.987 GPRESSURE: 47978000 -81.349 8.7676 -134.253 -317.471 78.655 -181.509 32.5133 53.5266 -162.252 PRESSAVG: 47978000 15.7187 77.9784 27.2964 77.9784 -1.43337 -10.0573 27.2964 -10.0573 3.06184 GPRESSAVG: 47978000 17.0077 75.3758 27.2104 75.8438 -1.37884 -10.2868 28.8983 -10.8271 4.23822 TIMING: 47978000 CPU: 86145.6, 0.00930619/step Wall: 86145.6, 0.00930619/step, 5.22698 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47978000 1850.7904 10382.4232 6922.4261 98.1610 -81465.8272 570.0279 0.0000 0.0000 24277.0205 -37364.9780 308.5155 -61641.9985 -37187.1364 308.6382 -98.5043 -54.9818 349991.7588 5.7824 6.6224 PRESSURE: 47978500 -146.207 169.069 48.2314 169.069 18.3823 0.771568 48.2314 0.771568 -312.451 GPRESSURE: 47978500 -170.789 162.767 39.4057 81.7258 57.8171 32.977 -53.2365 -21.1192 -324.025 PRESSAVG: 47978500 14.0486 35.0877 42.6986 35.0877 39.8853 17.4267 42.6986 17.4267 18.2361 GPRESSAVG: 47978500 13.2295 34.4753 42.4855 36.1474 37.9843 18.4781 42.7314 19.0232 15.124 TIMING: 47978500 CPU: 86150.3, 0.00932421/step Wall: 86150.3, 0.0093242/step, 5.2358 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47978500 1916.3982 10544.9215 6925.1219 74.4101 -81672.1845 651.3570 0.0000 0.0000 24205.0478 -37354.9280 307.6009 -61559.9758 -37178.3873 309.3959 -146.7584 -145.6657 349783.9172 24.0567 22.1126 LDB: ============= START OF LOAD BALANCING ============== 86152.8 LDB: ============== END OF LOAD BALANCING =============== 86152.8 LDB: =============== DONE WITH MIGRATION ================ 86152.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86153.1 LDB: Largest compute 454 load 0.044953 is 13.7% of average load 0.328745 LDB: Average compute 0.011252 is 3.4% of average load 0.328745 LDB: TIME 86153.1 LOAD: AVG 0.328745 MAX 0.362605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86153.1 LOAD: AVG 0.328745 MAX 0.362605 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86153.1 LOAD: AVG 0.328745 MAX 0.346101 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86153.1 LDB: =============== DONE WITH MIGRATION ================ 86153.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47979000 -457.215 -168.82 11.6472 -168.82 -97.3024 330.358 11.6472 330.358 141.478 GPRESSURE: 47979000 -374.431 -166.259 -101.01 -34.0422 -89.1901 20.9523 -87.0272 323.783 94.5425 PRESSAVG: 47979000 -34.0509 11.561 -41.1708 11.561 8.10111 -19.473 -41.1708 -19.473 5.9011 GPRESSAVG: 47979000 -36.0757 13.566 -41.4859 9.63291 9.18228 -20.9344 -40.6262 -20.4471 7.52349 TIMING: 47979000 CPU: 86155, 0.00931204/step Wall: 86155, 0.00931204/step, 5.22768 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47979000 1902.3103 10565.4291 6901.1907 79.6761 -81755.1542 807.2770 0.0000 0.0000 24288.3858 -37210.8852 308.6600 -61499.2710 -37038.6379 309.2244 -137.6797 -123.0261 350873.8421 -6.6829 -6.4567 PRESSURE: 47979500 12.168 -369.474 209.518 -369.474 -89.1066 -214.331 209.518 -214.331 -696.818 GPRESSURE: 47979500 -12.2078 -465.935 214.708 -192.042 42.955 -243.777 324.792 -75.2733 -697.966 PRESSAVG: 47979500 63.6 31.6724 -54.0458 31.6724 6.95234 -42.9111 -54.0458 -42.9111 -5.524 GPRESSAVG: 47979500 63.0036 32.4531 -54.293 32.7276 6.60378 -41.8713 -52.3297 -44.4843 -3.89197 TIMING: 47979500 CPU: 86159.6, 0.009317/step Wall: 86159.6, 0.009317/step, 5.22917 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47979500 1909.9001 10574.3982 6913.4005 86.2344 -81557.5910 596.1914 0.0000 0.0000 24273.8317 -37203.6346 308.4750 -61477.4664 -37031.1233 309.5553 -257.9189 -222.4062 349256.4496 21.6761 21.9051 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 -673.605 -133.559 -4.11704 -133.559 -713.191 65.9474 -4.11704 65.9474 -556.595 GPRESSURE: 47980000 -695.825 70.5478 -121.619 -135.119 -600.438 255.895 19.0824 -80.4054 -580.667 PRESSAVG: 47980000 -65.2216 -18.461 -26.123 -18.461 57.3808 6.51114 -26.123 6.51114 -18.9591 GPRESSAVG: 47980000 -65.087 -16.5784 -26.4917 -17.4412 56.1814 4.76674 -28.0666 4.38189 -17.8336 TIMING: 47980000 CPU: 86164.3, 0.00934355/step Wall: 86164.3, 0.00934355/step, 5.24277 hours remaining, 3944.851562 MB of memory 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 1994.9996 10466.3270 6934.2209 82.8742 -81609.1272 566.1131 0.0000 0.0000 24380.2607 -37184.3317 309.8275 -61564.5924 -37002.0059 309.0706 -647.7969 -625.6434 350194.7965 -8.9333 -8.9131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47980000 LDB: ============= START OF LOAD BALANCING ============== 86167.7 LDB: ============== END OF LOAD BALANCING =============== 86167.7 LDB: =============== DONE WITH MIGRATION ================ 86167.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86168 LDB: Largest compute 732 load 0.044710 is 13.6% of average load 0.328421 LDB: Average compute 0.011241 is 3.4% of average load 0.328421 LDB: TIME 86168 LOAD: AVG 0.328421 MAX 0.353531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86168 LOAD: AVG 0.328421 MAX 0.353531 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86168 LOAD: AVG 0.328421 MAX 0.345601 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86168.1 LDB: =============== DONE WITH MIGRATION ================ 86168.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47980500 -658.997 25.9657 -137.64 25.9657 74.5059 -126.591 -137.64 -126.591 -461.129 GPRESSURE: 47980500 -507.174 59.9782 -328.572 -161.324 -14.8062 14.4419 -193.529 -78.4013 -505.629 PRESSAVG: 47980500 -15.0282 20.6735 -5.7886 20.6735 11.3652 -7.26408 -5.7886 -7.26408 -17.0214 GPRESSAVG: 47980500 -15.9381 21.5827 -4.5176 19.4266 12.3264 -9.03395 -6.06935 -6.51493 -18.609 TIMING: 47980500 CPU: 86168.9, 0.00931371/step Wall: 86168.9, 0.00931371/step, 5.22473 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47980500 1900.1293 10436.4761 6933.8225 94.0160 -81721.0915 676.8528 0.0000 0.0000 24498.8738 -37180.9209 311.3349 -61679.7947 -36991.2056 310.0847 -348.5399 -342.5363 350137.4137 -6.8948 -7.4069 PRESSURE: 47981000 16.5009 92.0227 22.7607 92.0227 -739.755 -340.05 22.7607 -340.05 -343.527 GPRESSURE: 47981000 -85.7538 176.856 45.2416 -27.478 -732.243 -286.738 -81.7206 -345.323 -167.049 PRESSAVG: 47981000 22.2463 77.6418 16.149 77.6418 -33.2358 28.2718 16.149 28.2718 0.837357 GPRESSAVG: 47981000 22.3218 76.6291 17.6149 77.2653 -33.2032 28.0219 14.8086 29.2143 1.83478 TIMING: 47981000 CPU: 86173.6, 0.00926313/step Wall: 86173.6, 0.00926313/step, 5.19507 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47981000 1963.7968 10391.6774 6932.0585 87.9064 -81259.4179 488.9686 0.0000 0.0000 24314.8121 -37080.1982 308.9958 -61395.0103 -36898.5015 310.0397 -355.5937 -328.3488 351410.7417 -3.3840 -3.0155 PRESSURE: 47981500 50.1663 -170.072 -205.7 -170.072 384.474 -152.977 -205.7 -152.977 -144.283 GPRESSURE: 47981500 205.486 -217.674 -236.849 -228.685 290.433 -183.751 -131.194 -172.487 -159.299 PRESSAVG: 47981500 -22.9283 -19.1948 -12.2518 -19.1948 -11.9662 -34.4506 -12.2518 -34.4506 -13.1413 GPRESSAVG: 47981500 -20.3303 -20.5182 -13.8031 -18.7763 -13.8724 -32.6388 -9.56743 -35.0593 -13.1604 TIMING: 47981500 CPU: 86178.2, 0.00925974/step Wall: 86178.2, 0.00925974/step, 5.19188 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47981500 1866.6082 10515.6403 6903.3832 81.5231 -81845.6971 832.6000 0.0000 0.0000 24333.0389 -37312.9035 309.2274 -61645.9423 -37134.4710 310.7244 96.7860 112.2065 350144.0726 -16.0119 -15.7877 LDB: ============= START OF LOAD BALANCING ============== 86182.5 LDB: ============== END OF LOAD BALANCING =============== 86182.5 LDB: =============== DONE WITH MIGRATION ================ 86182.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86182.9 LDB: Largest compute 454 load 0.043305 is 13.2% of average load 0.328745 LDB: Average compute 0.011218 is 3.4% of average load 0.328745 LDB: TIME 86182.9 LOAD: AVG 0.328745 MAX 0.351051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86182.9 LOAD: AVG 0.328745 MAX 0.351051 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86182.9 LOAD: AVG 0.328745 MAX 0.345822 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86182.9 LDB: =============== DONE WITH MIGRATION ================ 86182.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47982000 369.287 -146.811 281.253 -146.811 -173.054 134.693 281.253 134.693 239.504 GPRESSURE: 47982000 341.065 184.745 180.068 -164.392 -124.704 62.58 146.138 85.0016 318.209 PRESSAVG: 47982000 9.99535 44.9428 11.0769 44.9428 -52.8365 -75.3807 11.0769 -75.3807 -15.4732 GPRESSAVG: 47982000 9.20895 44.0038 12.8994 44.22 -50.426 -74.7855 9.17808 -75.0058 -17.1034 TIMING: 47982000 CPU: 86182.8, 0.00928302/step Wall: 86182.8, 0.00928302/step, 5.20365 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47982000 1830.7124 10384.6215 6882.6089 91.0405 -81427.0558 810.3112 0.0000 0.0000 24365.0404 -37062.7210 309.6341 -61427.7614 -36888.9516 310.4744 145.2456 178.1900 351121.6241 -19.4381 -19.4402 PRESSURE: 47982500 -655.429 134.278 121.733 134.278 -130.894 378.856 121.733 378.856 -112.135 GPRESSURE: 47982500 -802.666 134.9 218.485 58.5072 -34.1347 551.474 67.8339 241.522 -42.9171 PRESSAVG: 47982500 -54.9215 47.0301 40.8414 47.0301 4.58834 8.92662 40.8414 8.92662 10.4513 GPRESSAVG: 47982500 -55.4571 48.0509 38.5793 46.9747 5.81429 8.32941 39.939 8.76928 10.8272 TIMING: 47982500 CPU: 86187.4, 0.00920195/step Wall: 86187.4, 0.00920194/step, 5.15692 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47982500 1909.4834 10498.6385 6851.6575 91.8300 -81493.9120 590.2844 0.0000 0.0000 24699.4872 -36852.5310 313.8843 -61552.0182 -36670.0417 310.8510 -299.4860 -293.2394 351684.1843 -13.2940 -12.9385 PRESSURE: 47983000 46.1696 64.8127 -149.346 64.8127 444.328 -114.921 -149.346 -114.921 -59.4764 GPRESSURE: 47983000 79.2318 33.367 -74.422 -8.57157 507.835 -94.9578 -54.8207 -193.473 -48.3067 PRESSAVG: 47983000 42.8993 26.2175 21.7264 26.2175 -9.96835 -71.2299 21.7264 -71.2299 20.4974 GPRESSAVG: 47983000 42.2206 28.6898 21.0483 26.0318 -11.3695 -71.0935 21.3099 -69.8548 21.0469 TIMING: 47983000 CPU: 86192.1, 0.0092356/step Wall: 86192.1, 0.0092356/step, 5.1745 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47983000 1928.4054 10523.6142 6884.4464 89.5737 -81417.6615 641.8638 0.0000 0.0000 24674.0283 -36675.7298 313.5608 -61349.7581 -36487.7066 312.0252 143.6738 179.5866 350370.4450 17.8095 17.2993 LDB: ============= START OF LOAD BALANCING ============== 86197.3 LDB: ============== END OF LOAD BALANCING =============== 86197.3 LDB: =============== DONE WITH MIGRATION ================ 86197.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86197.6 LDB: Largest compute 3084 load 0.044449 is 13.5% of average load 0.328179 LDB: Average compute 0.011213 is 3.4% of average load 0.328179 LDB: TIME 86197.6 LOAD: AVG 0.328179 MAX 0.34656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86197.7 LOAD: AVG 0.328179 MAX 0.34656 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86197.7 LOAD: AVG 0.328179 MAX 0.34583 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86197.7 LDB: =============== DONE WITH MIGRATION ================ 86197.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47983500 -283.356 52.6166 -144.046 52.6166 -810.32 -156.704 -144.046 -156.704 -800.842 GPRESSURE: 47983500 -159.259 -45.2116 -12.6505 81.8339 -809.834 -17.1189 -232.853 -374.221 -840.015 PRESSAVG: 47983500 -38.4406 -0.701966 58.9975 -0.701966 3.23193 -39.2579 58.9975 -39.2579 6.4754 GPRESSAVG: 47983500 -37.0827 -1.98164 56.9717 1.5766 3.83464 -39.5826 61.4738 -40.7254 5.38084 TIMING: 47983500 CPU: 86196.7, 0.00919874/step Wall: 86196.7, 0.00919874/step, 5.15257 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47983500 1927.3426 10437.0186 6845.6433 90.1069 -81538.8205 699.2795 0.0000 0.0000 24453.4585 -37085.9711 310.7577 -61539.4296 -36907.6354 311.1716 -631.5059 -603.0360 350495.1958 -9.5778 -9.2891 PRESSURE: 47984000 -30.6808 87.9225 -163.626 87.9225 336.346 -144.253 -163.626 -144.253 -95.8617 GPRESSURE: 47984000 32.4801 110.585 -205.416 -45.31 385.973 -32.4275 -59.438 -237.679 -79.9666 PRESSAVG: 47984000 52.5036 25.6722 -38.4092 25.6722 -15.1461 -29.8677 -38.4092 -29.8677 22.977 GPRESSAVG: 47984000 50.6534 27.1721 -38.565 26.1119 -15.4502 -28.064 -39.1143 -30.3673 23.2491 TIMING: 47984000 CPU: 86201.3, 0.00926221/step Wall: 86201.3, 0.00926221/step, 5.18684 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47984000 1893.5774 10543.1936 6830.5472 93.4263 -81291.9973 597.2527 0.0000 0.0000 24279.8464 -37054.1538 308.5514 -61334.0002 -36877.0075 310.4162 69.9346 112.8290 351100.1837 20.1115 19.4841 PRESSURE: 47984500 382.221 255.851 194.948 255.851 1.05387 184.064 194.948 184.064 -231.026 GPRESSURE: 47984500 285.01 269.376 228.076 275.9 108.425 216.701 146.367 61.0488 -179.021 PRESSAVG: 47984500 -22.4409 -22.3001 -14.5717 -22.3001 57.6904 -7.05038 -14.5717 -7.05038 8.6834 GPRESSAVG: 47984500 -20.9223 -21.8521 -14.5958 -22.6009 57.2761 -5.41137 -14.6275 -6.62013 8.12567 TIMING: 47984500 CPU: 86205.9, 0.00926736/step Wall: 86205.9, 0.00926736/step, 5.18844 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47984500 1885.4148 10475.5502 6900.1469 83.2132 -81489.5814 693.2597 0.0000 0.0000 24337.1476 -37114.8488 309.2796 -61451.9965 -36938.0414 309.3342 50.7496 71.4714 351328.9950 14.6443 14.8265 LDB: ============= START OF LOAD BALANCING ============== 86212.1 LDB: ============== END OF LOAD BALANCING =============== 86212.1 LDB: =============== DONE WITH MIGRATION ================ 86212.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86212.5 LDB: Largest compute 732 load 0.043740 is 13.3% of average load 0.329985 LDB: Average compute 0.011254 is 3.4% of average load 0.329985 LDB: TIME 86212.5 LOAD: AVG 0.329985 MAX 0.354495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86212.5 LOAD: AVG 0.329985 MAX 0.354495 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86212.5 LOAD: AVG 0.329985 MAX 0.347902 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86212.5 LDB: =============== DONE WITH MIGRATION ================ 86212.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47985000 WRITING COORDINATES TO RESTART FILE AT STEP 47985000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47985000 294.808 95.6558 -59.6499 95.6558 559.944 -12.7017 -59.6499 -12.7017 355.031 GPRESSURE: 47985000 357.322 -10.5799 -179.884 34.9654 455.846 119.116 -194.022 95.5711 551.173 PRESSAVG: 47985000 -44.0704 -3.44788 -56.1466 -3.44788 70.8227 27.1695 -56.1466 27.1695 8.46369 GPRESSAVG: 47985000 -42.8426 -2.75223 -55.4535 -3.61362 71.2268 27.181 -55.687 27.3334 8.49905 TIMING: 47985000 CPU: 86210.6, 0.00931978/step Wall: 86210.6, 0.00931978/step, 5.21649 hours remaining, 3944.851562 MB of memory 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 1897.1098 10539.0219 6957.4409 91.5993 -81595.7310 640.4554 0.0000 0.0000 24435.2636 -37034.8400 310.5265 -61470.1036 -36857.8982 310.0007 403.2613 454.7805 349797.3971 11.7387 12.2944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47985000 WRITING VELOCITIES TO RESTART FILE AT STEP 47985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47985500 391.03 -41.3111 125.184 -41.3111 79.9538 -38.5141 125.184 -38.5141 179.042 GPRESSURE: 47985500 386.101 78.0424 108.653 -92.5155 -18.5113 -146.261 186.137 -102.819 276.929 PRESSAVG: 47985500 -52.8166 72.5742 -13.0804 72.5742 47.031 -10.7063 -13.0804 -10.7063 24.644 GPRESSAVG: 47985500 -52.4167 71.0377 -12.9874 75.1049 48.831 -10.0803 -13.6693 -10.4244 23.2587 TIMING: 47985500 CPU: 86215.3, 0.00949379/step Wall: 86215.3, 0.00949379/step, 5.31257 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47985500 1884.3845 10562.3483 6903.0288 81.2173 -81345.9328 735.8100 0.0000 0.0000 24419.2143 -36759.9296 310.3226 -61179.1440 -36584.7401 310.8203 216.6753 214.8393 350559.9084 6.2861 6.5577 PRESSURE: 47986000 323.305 -105.731 -264.509 -105.731 224.735 15.0021 -264.509 15.0021 -347.898 GPRESSURE: 47986000 227.239 -403.104 -296.665 12.6916 204.05 -72.3384 -162.417 -36.5763 -192.916 PRESSAVG: 47986000 1.88403 29.1901 -8.73148 29.1901 23.732 23.8511 -8.73148 23.8511 -6.81411 GPRESSAVG: 47986000 2.05684 26.6143 -8.09925 28.4732 23.1096 23.0184 -7.82046 24.2218 -5.61931 TIMING: 47986000 CPU: 86219.9, 0.00922664/step Wall: 86219.9, 0.00922664/step, 5.16179 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47986000 1928.8069 10656.3439 6902.0668 110.6678 -81642.7251 773.4089 0.0000 0.0000 24527.6232 -36743.8075 311.7002 -61271.4307 -36560.6295 311.6757 66.7139 79.4576 349133.3374 6.2673 6.5157 PRESSURE: 47986500 328.893 -197.116 -244.394 -197.116 -128.187 -515.108 -244.394 -515.108 189.75 GPRESSURE: 47986500 346.683 -105.387 -219.505 -211.123 -128.911 -462.626 -299.243 -437.717 254.544 PRESSAVG: 47986500 3.43937 -16.9337 -10.833 -16.9337 14.397 11.5813 -10.833 11.5813 7.48001 GPRESSAVG: 47986500 3.19122 -16.4145 -10.4994 -14.2567 13.7905 11.8764 -10.5528 11.8081 7.04028 TIMING: 47986500 CPU: 86224.6, 0.00924908/step Wall: 86224.6, 0.00924908/step, 5.17306 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47986500 1930.4747 10402.3520 6915.9893 78.5441 -81303.3543 633.9560 0.0000 0.0000 24404.6164 -36937.4217 310.1370 -61342.0381 -36753.3520 311.0088 130.1521 157.4386 350592.9061 8.4388 8.0073 LDB: ============= START OF LOAD BALANCING ============== 86227 LDB: ============== END OF LOAD BALANCING =============== 86227 LDB: =============== DONE WITH MIGRATION ================ 86227 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86227.4 LDB: Largest compute 3084 load 0.042580 is 13.0% of average load 0.327621 LDB: Average compute 0.011205 is 3.4% of average load 0.327621 LDB: TIME 86227.4 LOAD: AVG 0.327621 MAX 0.350284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86227.4 LOAD: AVG 0.327621 MAX 0.350284 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86227.4 LOAD: AVG 0.327621 MAX 0.345424 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86227.4 LDB: =============== DONE WITH MIGRATION ================ 86227.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47987000 272.889 -25.5411 140.28 -25.5411 -126.62 280.51 140.28 280.51 213.666 GPRESSURE: 47987000 69.0657 -37.8847 22.5672 -16.8124 -25.2751 398.514 368.897 94.4955 313.125 PRESSAVG: 47987000 -0.925332 20.3011 -42.4758 20.3011 -39.0964 -18.1987 -42.4758 -18.1987 9.72802 GPRESSAVG: 47987000 -0.529365 21.4855 -42.7716 20.6649 -37.3628 -17.9885 -43.456 -17.643 9.32661 TIMING: 47987000 CPU: 86229.2, 0.00929319/step Wall: 86229.2, 0.00929319/step, 5.19644 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47987000 1964.2277 10401.3559 6898.3515 85.4654 -81334.2516 622.7395 0.0000 0.0000 24374.8157 -36987.2959 309.7583 -61362.1116 -36807.6727 310.5689 119.9785 118.9719 351723.5455 -10.0979 -9.5219 PRESSURE: 47987500 81.3343 230.595 301.56 230.595 -148.779 73.9771 301.56 73.9771 -413.79 GPRESSURE: 47987500 57.4016 175.005 307.821 279.348 -32.5133 140.491 202.848 120.162 -406.169 PRESSAVG: 47987500 -35.7193 48.1013 28.3465 48.1013 13.0581 8.13913 28.3465 8.13913 -16.4705 GPRESSAVG: 47987500 -35.066 47.6279 27.2984 50.0091 11.1106 8.17785 28.6123 9.67049 -16.4759 TIMING: 47987500 CPU: 86233.8, 0.00925635/step Wall: 86233.8, 0.00925635/step, 5.17456 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47987500 1880.2368 10454.4770 6921.6996 90.7039 -81184.3531 523.5202 0.0000 0.0000 24492.6017 -36821.1138 311.2552 -61313.7155 -36637.7132 311.1052 -160.4117 -127.0937 350941.4517 -13.0439 -13.4771 PRESSURE: 47988000 -297.869 -73.3486 -10.269 -73.3486 296.751 126.241 -10.269 126.241 -568.035 GPRESSURE: 47988000 -247.76 -60.2486 32.9893 -177.276 286.299 4.21555 -28.6041 91.7112 -486.7 PRESSAVG: 47988000 -45.8595 42.7614 -13.3525 42.7614 62.8296 -12.1178 -13.3525 -12.1178 -11.3961 GPRESSAVG: 47988000 -46.8932 44.6116 -14.8478 42.6106 62.3849 -12.1825 -12.8699 -11.1147 -11.6252 TIMING: 47988000 CPU: 86238.5, 0.00924926/step Wall: 86238.5, 0.00924926/step, 5.16931 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47988000 1955.8388 10469.0138 6877.2232 83.1113 -81565.5521 716.1163 0.0000 0.0000 24481.2777 -36982.9710 311.1113 -61464.2487 -36799.7013 311.2833 -189.7178 -149.3871 350244.2401 1.8580 1.2889 LDB: ============= START OF LOAD BALANCING ============== 86241.9 LDB: ============== END OF LOAD BALANCING =============== 86241.9 LDB: =============== DONE WITH MIGRATION ================ 86241.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86242.2 LDB: Largest compute 3083 load 0.044493 is 13.5% of average load 0.328735 LDB: Average compute 0.011248 is 3.4% of average load 0.328735 LDB: TIME 86242.2 LOAD: AVG 0.328735 MAX 0.35342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86242.2 LOAD: AVG 0.328735 MAX 0.35342 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86242.2 LOAD: AVG 0.328735 MAX 0.346214 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86242.2 LDB: =============== DONE WITH MIGRATION ================ 86242.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47988500 896.483 -138.95 -446.336 -138.95 595.973 38.6841 -446.336 38.6841 -190.018 GPRESSURE: 47988500 800.109 -205.481 -438.238 -218.284 702.139 139.225 -312.977 -31.4648 -151.771 PRESSAVG: 47988500 -28.3977 22.4074 22.0457 22.4074 -1.04215 -25.2655 22.0457 -25.2655 -3.63977 GPRESSAVG: 47988500 -29.9811 21.2039 21.9851 21.7421 -3.21591 -25.0542 22.8823 -27.761 -3.85109 TIMING: 47988500 CPU: 86243.1, 0.00930295/step Wall: 86243.1, 0.00930295/step, 5.19802 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47988500 1905.9473 10520.3986 6885.7669 87.1248 -81801.7667 715.1312 0.0000 0.0000 24409.9221 -37277.4758 310.2045 -61687.3979 -37101.2529 310.5958 434.1459 450.1589 348870.8787 -11.0265 -12.3494 PRESSURE: 47989000 -205.415 -144.766 -345.284 -144.766 185.856 -2.9291 -345.284 -2.9291 -6.88507 GPRESSURE: 47989000 -174.219 -38.4537 -248.058 88.0579 219.757 -106.766 -440.968 -106.231 -80.4592 PRESSAVG: 47989000 1.8126 -29.2455 32.2053 -29.2455 -10.6965 1.02597 32.2053 1.02597 42.1298 GPRESSAVG: 47989000 1.97277 -29.4909 33.2154 -27.9536 -10.6351 2.91388 31.7238 1.18245 40.6068 TIMING: 47989000 CPU: 86247.8, 0.00927514/step Wall: 86247.8, 0.00927514/step, 5.1812 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47989000 1921.4481 10491.7781 6880.7066 89.9939 -81605.6627 644.0059 0.0000 0.0000 24480.0347 -37097.6954 311.0955 -61577.7301 -36921.5667 309.2865 -8.8147 -11.6404 349998.9183 11.0820 10.6482 PRESSURE: 47989500 475.953 -222.771 83.4682 -222.771 -41.8347 -108.831 83.4682 -108.831 -265.176 GPRESSURE: 47989500 478.92 -220.071 115.927 -200.55 11.0373 -119.571 38.4149 -221.608 -229.089 PRESSAVG: 47989500 -3.24085 39.9212 -52.3475 39.9212 7.21258 -30.6617 -52.3475 -30.6617 9.81862 GPRESSAVG: 47989500 -2.37249 38.26 -52.5163 38.0339 8.1557 -31.561 -50.3644 -29.1091 10.8848 TIMING: 47989500 CPU: 86252.4, 0.00926903/step Wall: 86252.4, 0.00926903/step, 5.17649 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47989500 1910.4397 10432.2711 6878.4092 107.9383 -81629.8068 635.4164 0.0000 0.0000 24652.5981 -37012.7341 313.2884 -61665.3321 -36842.8707 310.1383 56.3144 86.9562 349206.3490 4.5968 5.5560 LDB: ============= START OF LOAD BALANCING ============== 86256.7 LDB: ============== END OF LOAD BALANCING =============== 86256.7 LDB: =============== DONE WITH MIGRATION ================ 86256.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86257.1 LDB: Largest compute 454 load 0.042573 is 12.9% of average load 0.329251 LDB: Average compute 0.011232 is 3.4% of average load 0.329251 LDB: TIME 86257.1 LOAD: AVG 0.329251 MAX 0.354689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86257.1 LOAD: AVG 0.329251 MAX 0.354689 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86257.1 LOAD: AVG 0.329251 MAX 0.347126 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86257.1 LDB: =============== DONE WITH MIGRATION ================ 86257.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47990000 WRITING COORDINATES TO RESTART FILE AT STEP 47990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47990000 -456.073 -23.3119 -92.5481 -23.3119 258.068 -236.582 -92.5481 -236.582 -269.062 GPRESSURE: 47990000 -432.251 -200.622 18.0662 -56.5018 258.669 -74.938 -207.864 -96.2549 -188.704 PRESSAVG: 47990000 -38.8424 0.538248 8.62501 0.538248 -10.6678 -24.4508 8.62501 -24.4508 -0.519116 GPRESSAVG: 47990000 -38.0191 -0.0755283 9.5834 0.197955 -7.23652 -25.029 5.38059 -25.5857 -0.323782 TIMING: 47990000 CPU: 86257, 0.00930876/step Wall: 86257, 0.00930876/step, 5.19739 hours remaining, 3944.851562 MB of memory 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 1947.0292 10442.5435 6883.3359 83.0428 -81537.3304 559.4337 0.0000 0.0000 24347.5689 -37274.3763 309.4121 -61621.9453 -37104.6611 309.4530 -155.6892 -120.7617 350689.3762 -16.6764 -15.1931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47990000 PRESSURE: 47990500 289.499 134.076 -207.089 134.076 -413.211 -46.6971 -207.089 -46.6971 -50.806 GPRESSURE: 47990500 159.502 122.169 -117.192 302.102 -325.512 -46.064 -228.335 55.3927 85.3526 PRESSAVG: 47990500 -6.81879 35.4301 -15.1494 35.4301 29.2667 25.5371 -15.1494 25.5371 8.61324 GPRESSAVG: 47990500 -3.88387 36.2502 -14.3212 36.0464 29.6856 24.217 -15.1935 26.088 9.43199 TIMING: 47990500 CPU: 86261.7, 0.00926907/step Wall: 86261.7, 0.00926907/step, 5.17394 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47990500 1978.1505 10275.2297 6823.2684 83.5074 -81664.1500 849.8032 0.0000 0.0000 24313.3428 -37340.8481 308.9771 -61654.1909 -37162.9436 308.2498 -58.1727 -26.8858 351534.7958 10.3537 11.7446 PRESSURE: 47991000 394.426 -99.0773 -19.1337 -99.0773 -220.475 501.343 -19.1337 501.343 155.133 GPRESSURE: 47991000 467.282 -103.379 -75.8462 37.1377 -132.866 354.217 -15.2661 340.82 94.3601 PRESSAVG: 47991000 -72.9491 21.1295 15.1431 21.1295 110.01 41.084 15.1431 41.084 -17.9481 GPRESSAVG: 47991000 -71.677 23.723 13.4139 19.7817 111.38 40.0008 15.2834 40.4628 -19.3188 TIMING: 47991000 CPU: 86266.3, 0.00927312/step Wall: 86266.3, 0.00927312/step, 5.17492 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47991000 1884.5810 10604.0789 6895.7323 97.8070 -81924.4337 825.3733 0.0000 0.0000 24487.4502 -37129.4109 311.1897 -61616.8612 -36955.9460 309.4867 109.6942 142.9255 349209.6321 6.3708 6.7949 LDB: ============= START OF LOAD BALANCING ============== 86271.6 LDB: ============== END OF LOAD BALANCING =============== 86271.6 LDB: =============== DONE WITH MIGRATION ================ 86271.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86271.9 LDB: Largest compute 3083 load 0.043036 is 13.0% of average load 0.330058 LDB: Average compute 0.011274 is 3.4% of average load 0.330058 LDB: TIME 86271.9 LOAD: AVG 0.330058 MAX 0.354389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86271.9 LOAD: AVG 0.330058 MAX 0.354389 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86271.9 LOAD: AVG 0.330058 MAX 0.34754 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86271.9 LDB: =============== DONE WITH MIGRATION ================ 86271.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47991500 477.072 -141.092 -212.246 -141.092 265.404 -184.353 -212.246 -184.353 -164.068 GPRESSURE: 47991500 368.882 -147.593 -104.889 -173.88 354.6 -108.822 -65.6951 -113.209 -92.812 PRESSAVG: 47991500 -28.7934 4.08476 43.1475 4.08476 25.3304 52.5673 43.1475 52.5673 35.9007 GPRESSAVG: 47991500 -29.5536 4.30382 40.5978 4.73874 24.1644 54.3687 44.8218 50.6068 35.789 TIMING: 47991500 CPU: 86271, 0.00929159/step Wall: 86271, 0.00929159/step, 5.18393 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47991500 1887.6214 10466.6805 6898.7089 97.6892 -81683.1385 579.7859 0.0000 0.0000 24169.8572 -37582.7954 307.1537 -61752.6526 -37415.7610 309.4409 192.8028 210.2234 349770.2441 10.8125 10.1333 PRESSURE: 47992000 -134.131 -235.8 93.1587 -235.8 -266.029 74.7435 93.1587 74.7435 -104.63 GPRESSURE: 47992000 -6.67658 -262.041 169.999 -78.1375 -352.443 202.943 221.686 -5.80541 -114.469 PRESSAVG: 47992000 -25.9711 51.2827 13.8798 51.2827 15.3787 51.3939 13.8798 51.3939 1.83767 GPRESSAVG: 47992000 -27.6082 51.0582 13.9306 52.4967 16.2123 51.7853 13.5255 50.708 2.95391 TIMING: 47992000 CPU: 86275.6, 0.00935216/step Wall: 86275.6, 0.00935216/step, 5.21643 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47992000 1895.5833 10453.8026 6911.4526 89.6157 -81853.6788 762.2204 0.0000 0.0000 24335.4383 -37405.5659 309.2579 -61741.0042 -37218.8206 308.7469 -168.2634 -157.8628 349392.3040 -2.9182 -2.8140 PRESSURE: 47992500 -238.791 -114.857 -377.482 -114.857 -52.295 375.931 -377.482 375.931 241.077 GPRESSURE: 47992500 -66.1497 -46.533 -531.156 -173.097 -145.812 335.304 -280.484 251.237 187.468 PRESSAVG: 47992500 14.4335 -9.24102 36.3765 -9.24102 -5.92766 -36.023 36.3765 -36.023 7.99983 GPRESSAVG: 47992500 14.0133 -6.4991 35.1657 -11.8703 -5.53172 -39.0324 35.5105 -34.9726 6.90598 TIMING: 47992500 CPU: 86280.3, 0.00928514/step Wall: 86280.3, 0.00928514/step, 5.17775 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47992500 1854.7302 10320.9309 6851.7985 86.8156 -81514.1369 719.5740 0.0000 0.0000 24288.1789 -37392.1089 308.6573 -61680.2877 -37210.8272 308.6155 -16.6696 -8.1644 350189.7641 5.5019 5.1292 LDB: ============= START OF LOAD BALANCING ============== 86286.5 LDB: ============== END OF LOAD BALANCING =============== 86286.5 LDB: =============== DONE WITH MIGRATION ================ 86286.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86286.8 LDB: Largest compute 3083 load 0.044284 is 13.4% of average load 0.329844 LDB: Average compute 0.011287 is 3.4% of average load 0.329844 LDB: TIME 86286.8 LOAD: AVG 0.329844 MAX 0.359717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86286.8 LOAD: AVG 0.329844 MAX 0.359717 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86286.8 LOAD: AVG 0.329844 MAX 0.347173 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86286.8 LDB: =============== DONE WITH MIGRATION ================ 86286.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47993000 160.836 140.761 -44.2073 140.761 55.4356 626.785 -44.2073 626.785 131.089 GPRESSURE: 47993000 68.8933 60.269 58.873 13.9408 215.503 624.022 -138.067 556.909 160.039 PRESSAVG: 47993000 -23.4272 24.6168 -42.1282 24.6168 96.2255 2.38981 -42.1282 2.38981 3.69215 GPRESSAVG: 47993000 -23.612 23.6855 -41.8667 26.3475 96.7122 4.05136 -39.5016 1.09216 3.82137 TIMING: 47993000 CPU: 86284.9, 0.00929147/step Wall: 86284.9, 0.00929147/step, 5.18 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47993000 1821.6862 10387.7120 6882.8168 84.2503 -81429.7196 551.8731 0.0000 0.0000 24403.3016 -37298.0797 310.1203 -61701.3813 -37132.5313 308.4908 115.7868 148.1452 349516.9050 25.4968 25.6405 PRESSURE: 47993500 258.931 32.1199 -117.942 32.1199 -212.872 26.8757 -117.942 26.8757 233.226 GPRESSURE: 47993500 284.167 -89.5085 -176.366 -106.578 -111.863 36.606 5.20143 36.7028 166.275 PRESSAVG: 47993500 -111.55 56.006 -6.64417 56.006 69.8757 11.8473 -6.64417 11.8473 3.75939 GPRESSAVG: 47993500 -112.738 54.2684 -7.80835 53.5603 70.2004 13.9657 -6.87237 11.2304 4.44164 TIMING: 47993500 CPU: 86289.6, 0.00927261/step Wall: 86289.6, 0.00927261/step, 5.16819 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47993500 1953.7933 10313.5008 6920.6526 83.6290 -81541.3190 723.9436 0.0000 0.0000 24427.8400 -37117.9597 310.4322 -61545.7996 -36933.4679 309.6593 93.0949 112.8594 350649.1083 -12.6382 -12.6987 PRESSURE: 47994000 -239.758 -108.371 307.207 -108.371 48.4973 95.6738 307.207 95.6738 -668.949 GPRESSURE: 47994000 -372.034 36.5377 12.6525 -209.505 45.9908 79.3462 185.576 143.027 -479.38 PRESSAVG: 47994000 -48.8594 8.76374 2.35059 8.76374 36.3805 -32.5235 2.35059 -32.5235 1.10849 GPRESSAVG: 47994000 -48.831 9.81671 1.00432 11.5069 39.0022 -34.5833 2.85013 -31.8377 0.304525 TIMING: 47994000 CPU: 86294.2, 0.00923909/step Wall: 86294.2, 0.00923909/step, 5.14822 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47994000 1899.7812 10431.5668 6890.3212 78.6808 -81104.7231 559.4208 0.0000 0.0000 24365.9897 -36878.9627 309.6462 -61244.9524 -36704.5392 310.9229 -286.7365 -268.4744 352708.3467 -3.7901 -3.1747 PRESSURE: 47994500 -69.2287 -46.3071 -270.459 -46.3071 326.873 -24.0906 -270.459 -24.0906 389.615 GPRESSURE: 47994500 -105.798 113.213 -356.501 -54.6512 446.336 -26.9629 -270.807 8.8703 314.511 PRESSAVG: 47994500 -47.9351 8.279 -0.39011 8.279 -8.16942 -48.7575 -0.39011 -48.7575 -8.11508 GPRESSAVG: 47994500 -47.8454 10.3233 0.726621 6.13514 -8.90066 -48.7779 -0.515731 -47.634 -7.74875 TIMING: 47994500 CPU: 86298.8, 0.00923158/step Wall: 86298.8, 0.00923158/step, 5.14276 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47994500 1874.6621 10569.2451 6877.2547 89.7290 -81490.0563 731.7853 0.0000 0.0000 24330.2031 -37017.1769 309.1914 -61347.3801 -36852.7085 310.2693 215.7531 218.3497 350830.0895 -21.4065 -21.4983 LDB: ============= START OF LOAD BALANCING ============== 86301.3 LDB: ============== END OF LOAD BALANCING =============== 86301.3 LDB: =============== DONE WITH MIGRATION ================ 86301.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86301.6 LDB: Largest compute 454 load 0.044710 is 13.6% of average load 0.328501 LDB: Average compute 0.011210 is 3.4% of average load 0.328501 LDB: TIME 86301.6 LOAD: AVG 0.328501 MAX 0.360927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86301.6 LOAD: AVG 0.328501 MAX 0.360927 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86301.6 LOAD: AVG 0.328501 MAX 0.345707 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86301.6 LDB: =============== DONE WITH MIGRATION ================ 86301.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47995000 -384.677 -61.0386 -66.8396 -61.0386 -507.187 -63.0421 -66.8396 -63.0421 394.009 GPRESSURE: 47995000 -375.897 169.717 -75.8525 -72.3476 -329.929 -62.5038 -20.7265 5.69666 282.755 PRESSAVG: 47995000 -73.0196 12.3711 -12.4567 12.3711 94.5479 -38.7284 -12.4567 -38.7284 9.50725 GPRESSAVG: 47995000 -71.2497 11.3977 -12.0284 10.058 92.7681 -39.056 -12.671 -38.6239 7.8147 TIMING: 47995000 CPU: 86303.5, 0.0093074/step Wall: 86303.5, 0.0093074/step, 5.1837 hours remaining, 3944.851562 MB of memory 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 1908.6960 10373.9919 6851.9432 90.4815 -81368.6378 530.5053 0.0000 0.0000 24440.8082 -37172.2118 310.5970 -61613.0200 -36995.2792 309.7455 -165.9519 -141.0237 349971.0501 10.3452 9.7777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47995000 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: 47995500 103.965 179.987 -70.2681 179.987 312.316 -529.29 -70.2681 -529.29 755.501 GPRESSURE: 47995500 144.073 185.585 28.5274 225.442 349.884 -423.624 -92.195 -508.099 715.967 PRESSAVG: 47995500 -24.8599 27.6913 -18.4988 27.6913 34.9062 -51.8 -18.4988 -51.8 -8.5046 GPRESSAVG: 47995500 -25.4264 27.9419 -19.1835 25.5234 34.3863 -52.422 -16.4891 -51.3055 -7.38638 TIMING: 47995500 CPU: 86308.1, 0.00932962/step Wall: 86308.1, 0.00932962/step, 5.19478 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47995500 1897.0350 10530.9942 6856.1834 89.9722 -81475.4052 716.4562 0.0000 0.0000 24179.5503 -37205.2138 307.2769 -61384.7642 -37031.1327 309.9841 390.5941 403.3078 348985.4827 0.5139 0.5245 PRESSURE: 47996000 -288.32 32.6877 18.2513 32.6877 -57.3238 -243.663 18.2513 -243.663 54.2097 GPRESSURE: 47996000 -297.153 120.783 89.8076 -4.58136 -31.5898 -259.531 80.496 -187.712 73.3496 PRESSAVG: 47996000 -37.9901 25.0041 29.3265 25.0041 63.4918 -54.7664 29.3265 -54.7664 -1.33389 GPRESSAVG: 47996000 -38.1688 26.8292 29.3 25.5319 65.3764 -54.8573 30.0866 -55.1846 -2.34908 TIMING: 47996000 CPU: 86312.8, 0.00926647/step Wall: 86312.8, 0.00926647/step, 5.15833 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47996000 1917.9719 10635.4742 6912.3966 78.4057 -81484.3263 602.6186 0.0000 0.0000 24440.0225 -36897.4369 310.5870 -61337.4594 -36725.1258 310.3871 -97.1447 -85.1311 349300.4314 8.0559 8.2862 LDB: ============= START OF LOAD BALANCING ============== 86316.1 LDB: ============== END OF LOAD BALANCING =============== 86316.1 LDB: =============== DONE WITH MIGRATION ================ 86316.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86316.5 LDB: Largest compute 454 load 0.042497 is 13.0% of average load 0.328072 LDB: Average compute 0.011206 is 3.4% of average load 0.328072 LDB: TIME 86316.5 LOAD: AVG 0.328072 MAX 0.351663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86316.5 LOAD: AVG 0.328072 MAX 0.351663 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86316.5 LOAD: AVG 0.328072 MAX 0.345184 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86316.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86316.5 PRESSURE: 47996500 253.121 117.412 624.921 117.412 373.903 432.748 624.921 432.748 373.208 GPRESSURE: 47996500 252.795 158.159 601.612 334.132 474.176 551.55 468.95 381.318 313.404 PRESSAVG: 47996500 14.8476 17.9435 -8.15287 17.9435 -41.5326 2.81409 -8.15287 2.81409 -15.9568 GPRESSAVG: 47996500 14.5995 17.1569 -9.42113 19.2895 -40.4871 6.84958 -8.97113 3.80552 -14.0816 TIMING: 47996500 CPU: 86317.4, 0.00935291/step Wall: 86317.4, 0.00935291/step, 5.20515 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47996500 1821.2422 10573.8124 6905.3012 85.8995 -81499.1328 610.5856 0.0000 0.0000 24771.4184 -36730.8735 314.7984 -61502.2919 -36545.5088 310.9115 333.4106 346.7917 349376.3787 -14.2139 -13.3231 PRESSURE: 47997000 171.558 -300.744 217.521 -300.744 -107.797 138.297 217.521 138.297 -146.732 GPRESSURE: 47997000 124.277 -157.483 238.244 36.9472 -96.9806 83.0832 47.7297 144.762 -66.591 PRESSAVG: 47997000 -8.9629 10.5131 -4.11812 10.5131 35.1892 51.0086 -4.11812 51.0086 11.4485 GPRESSAVG: 47997000 -9.56207 11.814 -5.16828 11.1989 35.5886 50.0202 -4.63917 51.1422 11.3768 TIMING: 47997000 CPU: 86322.1, 0.00929147/step Wall: 86322.1, 0.00929148/step, 5.16967 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47997000 1859.0962 10541.6240 6842.9231 85.1779 -81382.0899 643.6979 0.0000 0.0000 24244.7827 -37164.7882 308.1059 -61409.5709 -36980.6502 310.7358 -27.6572 -13.0983 349624.5306 12.5583 12.4678 PRESSURE: 47997500 -501.63 -57.319 108.574 -57.319 46.0379 121.352 108.574 121.352 449.68 GPRESSURE: 47997500 -426.587 16.9838 7.17933 -125.322 98.9086 94.997 222.524 66.789 339.861 PRESSAVG: 47997500 -35.1962 -8.56084 -19.7937 -8.56084 5.35246 -7.15247 -19.7937 -7.15247 -2.56073 GPRESSAVG: 47997500 -34.2012 -9.39318 -20.222 -7.28321 4.92035 -7.762 -19.6191 -5.90315 -2.87768 TIMING: 47997500 CPU: 86326.7, 0.00928158/step Wall: 86326.7, 0.00928158/step, 5.16288 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47997500 1927.8218 10445.8263 6882.6510 95.2520 -81763.9391 654.0345 0.0000 0.0000 24500.9273 -37257.4262 311.3610 -61758.3535 -37071.3355 309.3589 -1.9706 4.0610 350195.2107 -10.8015 -10.7195 LDB: ============= START OF LOAD BALANCING ============== 86331 LDB: ============== END OF LOAD BALANCING =============== 86331 LDB: =============== DONE WITH MIGRATION ================ 86331 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86331.4 LDB: Largest compute 3083 load 0.045054 is 13.8% of average load 0.327644 LDB: Average compute 0.011212 is 3.4% of average load 0.327644 LDB: TIME 86331.4 LOAD: AVG 0.327644 MAX 0.355245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86331.4 LOAD: AVG 0.327644 MAX 0.355245 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86331.4 LOAD: AVG 0.327644 MAX 0.345385 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86331.4 LDB: =============== DONE WITH MIGRATION ================ 86331.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47998000 137.051 -70.5786 -192.578 -70.5786 286.188 -319.454 -192.578 -319.454 503.898 GPRESSURE: 47998000 296.262 -59.7013 -265.046 -51.9781 236.906 -258.419 -93.2618 -360.705 489.142 PRESSAVG: 47998000 -55.4056 61.9534 -0.627993 61.9534 40.8584 -38.7591 -0.627993 -38.7591 -9.51857 GPRESSAVG: 47998000 -54.2694 63.3308 1.36619 60.4887 41.3717 -38.2623 -1.70837 -40.1266 -9.24295 TIMING: 47998000 CPU: 86331.4, 0.00929334/step Wall: 86331.4, 0.00929334/step, 5.16813 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47998000 1894.6397 10375.6891 6875.0383 86.8162 -81767.7796 862.9032 0.0000 0.0000 24283.5948 -37389.0983 308.5991 -61672.6931 -37217.5358 309.6814 309.0459 340.7697 350185.7777 -8.0219 -7.3802 PRESSURE: 47998500 400.869 437.697 271.937 437.697 321.971 -199.912 271.937 -199.912 404.303 GPRESSURE: 47998500 494.755 385.712 182.611 516.946 372.347 -189.976 136.026 -71.2239 422.991 PRESSAVG: 47998500 24.1619 8.25956 19.9018 8.25956 2.23123 -62.5048 19.9018 -62.5048 -42.9577 GPRESSAVG: 47998500 24.4041 8.01859 20.8681 8.55982 3.65554 -64.6291 20.8203 -62.285 -42.4646 TIMING: 47998500 CPU: 86336, 0.0092144/step Wall: 86336, 0.0092144/step, 5.12295 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47998500 1876.6176 10521.1553 6902.3958 90.6207 -81554.2582 664.9876 0.0000 0.0000 24133.0301 -37365.4511 306.6857 -61498.4812 -37186.9422 308.6941 375.7141 430.0309 349533.2991 -5.5215 -4.8016 PRESSURE: 47999000 409.034 59.0826 -404.763 59.0826 -44.5018 -113.879 -404.763 -113.879 131.839 GPRESSURE: 47999000 344.548 68.5645 -339.971 -16.2151 -44.7793 -216.468 -188.604 26.3917 248.412 PRESSAVG: 47999000 0.422776 -39.7538 -9.61335 -39.7538 39.663 -27.243 -9.61335 -27.243 -10.8387 GPRESSAVG: 47999000 1.1366 -38.3641 -10.4263 -37.992 40.5185 -26.2064 -9.12554 -29.1039 -12.2198 TIMING: 47999000 CPU: 86340.6, 0.00927756/step Wall: 86340.6, 0.00927756/step, 5.15678 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47999000 1885.4184 10431.7717 6911.0175 89.9587 -81583.8442 641.7491 0.0000 0.0000 24534.2945 -37089.6344 311.7850 -61623.9288 -36915.5431 309.9094 165.4569 182.7270 350560.8796 9.7490 9.8117 LDB: ============= START OF LOAD BALANCING ============== 86345.8 LDB: ============== END OF LOAD BALANCING =============== 86345.8 LDB: =============== DONE WITH MIGRATION ================ 86345.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86346.2 LDB: Largest compute 732 load 0.043368 is 13.2% of average load 0.328737 LDB: Average compute 0.011235 is 3.4% of average load 0.328737 LDB: TIME 86346.2 LOAD: AVG 0.328737 MAX 0.355412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86346.2 LOAD: AVG 0.328737 MAX 0.355412 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86346.2 LOAD: AVG 0.328737 MAX 0.346339 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86346.2 LDB: =============== DONE WITH MIGRATION ================ 86346.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47999500 -154.613 129.501 33.2799 129.501 93.3264 145.638 33.2799 145.638 533.53 GPRESSURE: 47999500 -29.8452 179.926 -9.52827 11.976 55.5599 -11.2974 -107.878 218.854 576.953 PRESSAVG: 47999500 -37.8254 14.1099 27.5937 14.1099 26.4396 52.8763 27.5937 52.8763 21.9946 GPRESSAVG: 47999500 -36.742 12.2662 28.3256 14.8576 27.4795 51.0842 27.7812 55.3183 21.0038 TIMING: 47999500 CPU: 86345.2, 0.0092564/step Wall: 86345.2, 0.0092564/step, 5.14373 hours remaining, 3944.851562 MB of memory in use. ENERGY: 47999500 1910.1770 10319.3418 6913.1764 82.2473 -81657.2812 854.7068 0.0000 0.0000 24231.9652 -37345.6667 307.9430 -61577.6319 -37173.9219 308.8717 157.4145 200.8894 350808.6139 3.5362 3.9138 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 -113.637 365.454 -75.6386 365.454 -429.502 394.535 -75.6386 394.535 500.639 GPRESSURE: 48000000 -66.3465 325.682 -130.613 170.207 -332.439 226.337 -103.101 344.815 453.289 PRESSAVG: 48000000 27.7479 -29.8205 26.7172 -29.8205 18.7678 3.44694 26.7172 3.44694 -16.7588 GPRESSAVG: 48000000 28.7797 -28.0501 29.5915 -27.9953 19.1361 2.54468 26.5836 2.36763 -17.971 TIMING: 48000000 CPU: 86349.9, 0.00925735/step Wall: 86349.9, 0.00925736/step, 5.14298 hours remaining, 3944.851562 MB of memory 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 1875.3518 10437.2007 6901.1243 83.4761 -81303.4652 601.6888 0.0000 0.0000 24312.7616 -37091.8619 308.9697 -61404.6236 -36916.4013 309.0978 -14.1665 18.1677 350209.7824 9.9190 9.9816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000000 PRESSURE: 48000500 -17.5662 -213.305 -39.6843 -213.305 261.755 80.6083 -39.6843 80.6083 30.4749 GPRESSURE: 48000500 -1.70303 -344.055 -149.468 -257.107 206.201 68.1852 112.877 168.853 129.469 PRESSAVG: 48000500 10.9779 5.3319 22.1334 5.3319 -29.4797 45.6329 22.1334 45.6329 -4.85085 GPRESSAVG: 48000500 9.74948 4.71898 22.6803 3.48635 -28.6861 44.2288 21.3082 45.7761 -5.24347 TIMING: 48000500 CPU: 86354.5, 0.00918296/step Wall: 86354.5, 0.00918296/step, 5.10037 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48000500 1861.9948 10577.0902 6848.2860 87.6535 -81689.1705 730.1489 0.0000 0.0000 24619.6740 -36964.3231 312.8700 -61583.9971 -36780.2420 310.6139 91.5547 111.3223 351332.2141 -7.7842 -8.0600 LDB: ============= START OF LOAD BALANCING ============== 86360.6 LDB: ============== END OF LOAD BALANCING =============== 86360.6 LDB: =============== DONE WITH MIGRATION ================ 86360.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86361 LDB: Largest compute 732 load 0.043439 is 13.3% of average load 0.327750 LDB: Average compute 0.011196 is 3.4% of average load 0.327750 LDB: TIME 86361 LOAD: AVG 0.32775 MAX 0.353095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86361 LOAD: AVG 0.32775 MAX 0.353095 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86361 LOAD: AVG 0.32775 MAX 0.344949 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86361 LDB: =============== DONE WITH MIGRATION ================ 86361 Info: useSync: 1 useProxySync: 0 PRESSURE: 48001000 -633.557 133.607 -13.0522 133.607 -482.203 14.018 -13.0522 14.018 -407.91 GPRESSURE: 48001000 -422.744 329.552 -127.989 118.891 -644.056 -4.47511 -286.122 30.9524 -438.939 PRESSAVG: 48001000 -18.8513 5.50367 -0.266314 5.50367 16.5096 59.8247 -0.266314 59.8247 35.2407 GPRESSAVG: 48001000 -17.6178 6.44244 0.0436426 6.6968 14.7128 60.0127 -2.40127 59.3968 35.1631 TIMING: 48001000 CPU: 86359.1, 0.00926747/step Wall: 86359.1, 0.00926747/step, 5.14602 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48001000 1897.9341 10531.8012 6863.3045 82.5615 -81400.3591 432.4921 0.0000 0.0000 24526.3481 -37065.9175 311.6840 -61592.2657 -36891.4017 310.1164 -507.8900 -501.9131 352788.2384 10.9663 10.7527 PRESSURE: 48001500 359.932 97.2749 113.499 97.2749 121.881 392.697 113.499 392.697 -2.99822 GPRESSURE: 48001500 375.291 107.071 216.737 -94.356 322.074 402.452 79.8704 333.127 -154.586 PRESSAVG: 48001500 -38.5811 18.2793 -18.7317 18.2793 -33.3013 23.5317 -18.7317 23.5317 7.42672 GPRESSAVG: 48001500 -39.6589 16.2715 -18.0091 18.9675 -33.802 23.9567 -18.7627 24.9421 6.82972 TIMING: 48001500 CPU: 86363.7, 0.00921898/step Wall: 86363.7, 0.00921898/step, 5.11781 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48001500 1864.5480 10477.7044 6905.6082 88.5205 -81675.8786 701.0339 0.0000 0.0000 24486.6523 -37151.8113 311.1796 -61638.4636 -36968.4942 309.2207 159.6047 180.9263 351125.8533 -21.4852 -22.2104 PRESSURE: 48002000 -338.309 193.284 162.609 193.284 806.666 -232.411 162.609 -232.411 548.754 GPRESSURE: 48002000 -201.275 142.628 255.83 312.387 667.431 -200.861 50.66 -155.493 583.331 PRESSAVG: 48002000 -32.5664 11.291 25.9467 11.291 11.4761 7.51483 25.9467 7.51483 -11.3801 GPRESSAVG: 48002000 -31.3942 13.9708 25.9005 9.05882 11.1943 6.12998 24.0841 9.37725 -10.4603 TIMING: 48002000 CPU: 86368.3, 0.00925264/step Wall: 86368.3, 0.00925264/step, 5.13522 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48002000 1877.9120 10447.8993 6894.0495 79.0105 -81511.1885 548.6912 0.0000 0.0000 24207.3693 -37456.2568 307.6304 -61663.6261 -37266.1941 309.4188 339.0367 349.8291 348115.5152 -10.8234 -10.2201 PRESSURE: 48002500 214.65 459.207 -236.146 459.207 122.643 -140.911 -236.146 -140.911 -26.0189 GPRESSURE: 48002500 88.8437 223.67 -58.0937 261.279 218.598 -72.2249 -283.029 -110.73 52.8513 PRESSAVG: 48002500 -12.9175 34.0325 -10.8885 34.0325 72.7645 15.1282 -10.8885 15.1282 19.9572 GPRESSAVG: 48002500 -12.3564 31.6132 -11.1418 35.2582 72.6851 16.9607 -9.31503 15.9011 19.5552 TIMING: 48002500 CPU: 86372.9, 0.00923493/step Wall: 86372.9, 0.00923493/step, 5.1241 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48002500 1902.3138 10368.0575 6857.8109 93.4111 -81331.6861 631.9545 0.0000 0.0000 24270.0219 -37208.1164 308.4266 -61478.1383 -37033.7043 308.7484 103.7578 120.0976 350301.7246 26.6014 26.6280 LDB: ============= START OF LOAD BALANCING ============== 86375.4 LDB: ============== END OF LOAD BALANCING =============== 86375.4 LDB: =============== DONE WITH MIGRATION ================ 86375.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86375.8 LDB: Largest compute 732 load 0.047059 is 14.4% of average load 0.327916 LDB: Average compute 0.011212 is 3.4% of average load 0.327916 LDB: TIME 86375.8 LOAD: AVG 0.327916 MAX 0.350715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86375.8 LOAD: AVG 0.327916 MAX 0.350715 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86375.8 LOAD: AVG 0.327916 MAX 0.345545 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86375.8 LDB: =============== DONE WITH MIGRATION ================ 86375.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48003000 376.945 -72.0881 160.194 -72.0881 -122.621 -306.295 160.194 -306.295 -638.651 GPRESSURE: 48003000 275.276 -29.7604 137.541 -163.342 -145.811 -287.435 -126.372 -82.0306 -492.948 PRESSAVG: 48003000 -22.9811 47.1244 -36.3518 47.1244 15.2455 -9.189 -36.3518 -9.189 15.8626 GPRESSAVG: 48003000 -22.9819 48.8016 -37.48 47.4758 13.6275 -9.18079 -35.9876 -9.27209 15.2463 TIMING: 48003000 CPU: 86377.6, 0.00927803/step Wall: 86377.6, 0.00927803/step, 5.14673 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48003000 1858.7307 10466.5931 6887.1392 83.0798 -81191.0362 577.8677 0.0000 0.0000 24474.3414 -36843.2843 311.0231 -61317.6257 -36660.2920 310.0635 -128.1094 -121.1614 350572.4178 2.7090 1.9640 PRESSURE: 48003500 303.006 -135.933 -404.582 -135.933 -32.1332 -199.332 -404.582 -199.332 577.563 GPRESSURE: 48003500 290.27 110.671 -411.615 -56.572 69.4114 -16.1329 -381.769 -39.7609 627.053 PRESSAVG: 48003500 -3.57809 100.585 29.0816 100.585 28.7622 -38.8979 29.0816 -38.8979 -14.5631 GPRESSAVG: 48003500 -2.3411 101.596 28.5846 100.803 28.5261 -39.4193 29.9114 -38.3666 -14.8665 TIMING: 48003500 CPU: 86382.2, 0.00921474/step Wall: 86382.2, 0.00921475/step, 5.11034 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48003500 1832.2672 10476.6142 6891.8752 97.6915 -81250.6566 721.3402 0.0000 0.0000 24458.4807 -36772.3876 310.8216 -61230.8683 -36598.2305 310.9649 282.8120 328.9116 349867.9804 3.5403 3.7728 PRESSURE: 48004000 64.9336 -223.424 5.52893 -223.424 -178.103 202.664 5.52893 202.664 -17.9911 GPRESSURE: 48004000 98.6097 -230.648 -91.7228 -308.447 -178.6 107.073 -171.29 8.89855 56.4709 PRESSAVG: 48004000 74.6384 27.171 -33.2579 27.171 -75.0914 29.22 -33.2579 29.22 0.2045 GPRESSAVG: 48004000 76.3255 28.7093 -33.8349 25.0245 -76.3443 29.7711 -33.5032 30.831 0.847183 TIMING: 48004000 CPU: 86386.8, 0.0092192/step Wall: 86386.8, 0.0092192/step, 5.11153 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48004000 1923.6147 10413.0775 6877.1426 88.7069 -81542.0516 819.6181 0.0000 0.0000 24509.6683 -36910.2235 311.4721 -61419.8918 -36749.6202 310.9852 -43.7200 -7.8399 350221.4009 -0.0828 0.2761 LDB: ============= START OF LOAD BALANCING ============== 86390.2 LDB: ============== END OF LOAD BALANCING =============== 86390.2 LDB: =============== DONE WITH MIGRATION ================ 86390.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86390.5 LDB: Largest compute 666 load 0.043468 is 13.2% of average load 0.328496 LDB: Average compute 0.011199 is 3.4% of average load 0.328496 LDB: TIME 86390.6 LOAD: AVG 0.328496 MAX 0.35677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86390.6 LOAD: AVG 0.328496 MAX 0.35677 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86390.6 LOAD: AVG 0.328496 MAX 0.346217 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86390.6 LDB: =============== DONE WITH MIGRATION ================ 86390.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48004500 428.861 283.802 112.309 283.802 -359.377 77.3698 112.309 77.3698 519.718 GPRESSURE: 48004500 472.434 358.935 144.9 332.879 -399.533 159.386 -1.22753 134.806 509.818 PRESSAVG: 48004500 -2.87575 44.1235 0.998278 44.1235 -22.0734 10.5232 0.998278 10.5232 2.73119 GPRESSAVG: 48004500 -3.68452 43.6637 2.21857 44.5808 -21.4458 9.78691 1.85474 11.4089 1.50526 TIMING: 48004500 CPU: 86391.4, 0.00922765/step Wall: 86391.4, 0.00922765/step, 5.11494 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48004500 1920.8021 10376.5966 6883.5632 87.1829 -81293.3419 568.8833 0.0000 0.0000 24493.0517 -36963.2621 311.2609 -61456.3138 -36777.7210 310.6865 196.4007 194.2401 350779.1233 -7.4060 -7.8750 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 -276.224 -46.6664 55.1725 -46.6664 -361.73 -123.024 55.1725 -123.024 -47.2994 GPRESSURE: 48005000 -306.503 -25.9044 66.2165 39.6423 -334.933 -110.2 1.49765 26.0925 30.9982 PRESSAVG: 48005000 44.8797 7.67527 7.25741 7.67527 -49.6613 -74.451 7.25741 -74.451 15.1286 GPRESSAVG: 48005000 43.3334 7.74972 7.87382 7.96945 -48.084 -74.1117 5.44586 -75.2106 16.5315 TIMING: 48005000 CPU: 86396, 0.00923989/step Wall: 86396, 0.00923989/step, 5.12044 hours remaining, 3944.851562 MB of memory 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 1937.3324 10378.0607 6880.1435 103.1712 -81145.8365 649.9109 0.0000 0.0000 24326.5338 -36870.6840 309.1448 -61197.2178 -36702.1920 311.0445 -228.4177 -203.4794 352170.3699 3.4490 3.9270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48005000 PRESSURE: 48005500 143.289 496.654 110.726 496.654 -22.248 -120.953 110.726 -120.953 104.855 GPRESSURE: 48005500 171.34 305.973 126.062 250.32 -36.9262 -65.3244 -51.5413 -157.666 134.345 PRESSAVG: 48005500 46.394 -27.5815 31.7501 -27.5815 -59.4791 -9.08174 31.7501 -9.08174 -7.95148 GPRESSAVG: 48005500 47.2622 -28.4427 30.6127 -28.8842 -61.0385 -11.8385 33.6644 -9.98096 -8.7555 TIMING: 48005500 CPU: 86400.7, 0.00927616/step Wall: 86400.7, 0.00927616/step, 5.13925 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48005500 1940.6294 10601.6314 6803.1931 83.3239 -81318.4988 464.5327 0.0000 0.0000 24316.5431 -37108.6452 309.0178 -61425.1883 -36931.6970 310.2122 75.2986 89.5863 350138.5234 -7.0122 -7.5106 LDB: ============= START OF LOAD BALANCING ============== 86405 LDB: ============== END OF LOAD BALANCING =============== 86405 LDB: =============== DONE WITH MIGRATION ================ 86405 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86405.4 LDB: Largest compute 3084 load 0.043725 is 13.3% of average load 0.328916 LDB: Average compute 0.011232 is 3.4% of average load 0.328916 LDB: TIME 86405.4 LOAD: AVG 0.328916 MAX 0.351162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86405.4 LOAD: AVG 0.328916 MAX 0.351162 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86405.4 LOAD: AVG 0.328916 MAX 0.345272 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86405.4 LDB: =============== DONE WITH MIGRATION ================ 86405.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48006000 641.335 500.942 164.599 500.942 855.176 19.9909 164.599 19.9909 227.924 GPRESSURE: 48006000 500.996 408.768 218.523 425.545 982.725 -34.8785 358.085 -114.339 200.959 PRESSAVG: 48006000 -34.1514 -29.3891 19.3853 -29.3891 46.8149 -18.8748 19.3853 -18.8748 12.6993 GPRESSAVG: 48006000 -35.719 -30.4457 18.4225 -29.8372 49.2404 -19.2294 18.2529 -16.849 12.9309 TIMING: 48006000 CPU: 86405.3, 0.00925895/step Wall: 86405.3, 0.00925894/step, 5.12843 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48006000 1904.2043 10494.1781 6914.1896 79.6951 -81644.3080 710.4107 0.0000 0.0000 24466.3475 -37075.2827 310.9215 -61541.6302 -36890.2388 309.8204 574.8117 561.5597 349849.6159 8.4543 8.8174 PRESSURE: 48006500 49.9101 -245.75 328.757 -245.75 638.575 -180.31 328.757 -180.31 -238.514 GPRESSURE: 48006500 -25.2429 -339.189 345.105 -167.394 672.791 -175.898 267.932 -226.251 -194.818 PRESSAVG: 48006500 -11.6074 -41.2741 -6.27098 -41.2741 -33.6551 87.4448 -6.27098 87.4448 12.765 GPRESSAVG: 48006500 -10.5279 -41.0996 -7.33788 -41.0517 -33.2288 88.6033 -4.33806 86.0111 12.2422 TIMING: 48006500 CPU: 86409.9, 0.00924662/step Wall: 86409.9, 0.00924662/step, 5.12032 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48006500 1884.9787 10435.2363 6821.1028 86.2106 -81347.4699 747.3916 0.0000 0.0000 24303.1742 -37069.3756 308.8479 -61372.5498 -36894.0317 310.3019 149.9905 150.9099 351009.1569 -10.8325 -10.5049 PRESSURE: 48007000 -28.1284 -432.931 -85.7249 -432.931 -56.1082 -295.92 -85.7249 -295.92 -67.529 GPRESSURE: 48007000 66.2986 -357.432 -87.3869 -371.665 -55.2028 -307.612 -332.876 -298.05 -102.79 PRESSAVG: 48007000 -18.8033 -35.5734 12.8069 -35.5734 70.3099 -22.695 12.8069 -22.695 18.9877 GPRESSAVG: 48007000 -19.0023 -31.9128 12.3532 -36.2851 68.2109 -23.3693 10.9216 -23.3154 19.8453 TIMING: 48007000 CPU: 86414.5, 0.00922816/step Wall: 86414.5, 0.00922816/step, 5.10881 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48007000 1934.9298 10349.8274 6925.1348 99.9030 -81344.3659 511.4021 0.0000 0.0000 24447.5948 -37075.5740 310.6832 -61523.1688 -36890.5073 310.0025 -50.5885 -30.5648 349843.2050 23.4981 23.0180 LDB: ============= START OF LOAD BALANCING ============== 86419.8 LDB: ============== END OF LOAD BALANCING =============== 86419.8 LDB: =============== DONE WITH MIGRATION ================ 86419.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86420.1 LDB: Largest compute 3084 load 0.045442 is 13.9% of average load 0.327714 LDB: Average compute 0.011225 is 3.4% of average load 0.327714 LDB: TIME 86420.1 LOAD: AVG 0.327714 MAX 0.35209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86420.1 LOAD: AVG 0.327714 MAX 0.35209 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86420.1 LOAD: AVG 0.327714 MAX 0.345476 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86420.1 LDB: =============== DONE WITH MIGRATION ================ 86420.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48007500 -208.517 -280.506 -46.0956 -280.506 -235.417 348.874 -46.0956 348.874 19.6251 GPRESSURE: 48007500 -175.021 -157.667 -121.096 -208.337 -167.284 298.145 -217.407 146.531 -50.4125 PRESSAVG: 48007500 -44.6956 24.5763 -98.6375 24.5763 3.44258 9.26716 -98.6375 9.26716 2.23246 GPRESSAVG: 48007500 -44.3028 22.9563 -98.6192 23.9896 3.56242 10.414 -96.2949 10.4048 1.11667 TIMING: 48007500 CPU: 86419.2, 0.00923348/step Wall: 86419.2, 0.00923348/step, 5.11047 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48007500 1934.0363 10431.3621 6860.2124 94.3571 -81460.7884 644.3148 0.0000 0.0000 24413.4743 -37083.0314 310.2496 -61496.5057 -36911.1781 309.8108 -141.4364 -130.9059 351051.4632 -13.0068 -13.2079 PRESSURE: 48008000 -612.314 -80.8416 -257.008 -80.8416 -570.384 253.717 -257.008 253.717 87.8215 GPRESSURE: 48008000 -503.994 -272.78 -94.6487 -154.141 -560.818 242.631 -197.527 92.2516 66.8016 PRESSAVG: 48008000 -21.9976 -30.5716 -39.0041 -30.5716 14.7824 30.9154 -39.0041 30.9154 23.7192 GPRESSAVG: 48008000 -21.9889 -31.7234 -39.5446 -32.9673 13.7346 31.635 -38.5365 32.0992 24.3058 TIMING: 48008000 CPU: 86423.8, 0.0092486/step Wall: 86423.8, 0.0092486/step, 5.11756 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48008000 1921.9762 10422.9333 6888.7182 97.5288 -81426.3549 593.4231 0.0000 0.0000 24692.3310 -36809.4443 313.7934 -61501.7753 -36635.4024 310.1713 -364.9590 -332.6701 349483.9879 5.5014 5.3505 PRESSURE: 48008500 -279.271 -137.333 127.976 -137.333 -407.937 -252.008 127.976 -252.008 92.524 GPRESSURE: 48008500 -314.463 -134.846 124.284 -138.303 -351.328 -246.982 273.369 -205.867 78.4111 PRESSAVG: 48008500 -34.2329 6.8353 -64.1191 6.8353 13.9665 -65.2364 -64.1191 -65.2364 3.60571 GPRESSAVG: 48008500 -34.8482 8.5254 -63.4572 6.98875 15.6617 -63.0455 -64.3761 -66.2687 3.43057 TIMING: 48008500 CPU: 86428.4, 0.00922067/step Wall: 86428.4, 0.00922067/step, 5.10082 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48008500 1904.3964 10437.8146 6859.5258 90.4463 -81469.9110 664.0635 0.0000 0.0000 24512.2706 -37001.3937 311.5051 -61513.6644 -36820.1422 311.0094 -198.2278 -195.7931 350300.8376 -5.5535 -5.2520 LDB: ============= START OF LOAD BALANCING ============== 86434.5 LDB: ============== END OF LOAD BALANCING =============== 86434.5 LDB: =============== DONE WITH MIGRATION ================ 86434.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86434.9 LDB: Largest compute 3083 load 0.044973 is 13.7% of average load 0.329379 LDB: Average compute 0.011237 is 3.4% of average load 0.329379 LDB: TIME 86434.9 LOAD: AVG 0.329379 MAX 0.351311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86434.9 LOAD: AVG 0.329379 MAX 0.351311 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86434.9 LOAD: AVG 0.329379 MAX 0.346954 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86434.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86434.9 PRESSURE: 48009000 316.194 -289.771 -18.162 -289.771 -494.551 -47.3858 -18.162 -47.3858 75.1138 GPRESSURE: 48009000 282.877 -283.182 -21.0836 -260.007 -327.261 -132.745 69.6626 11.861 -15.9444 PRESSAVG: 48009000 44.2675 4.00385 -74.0729 4.00385 5.49551 18.4023 -74.0729 18.4023 17.2204 GPRESSAVG: 48009000 45.2018 3.72287 -72.5259 4.08197 4.40584 18.3102 -75.0309 19.2742 15.9369 TIMING: 48009000 CPU: 86433, 0.00924797/step Wall: 86433, 0.00924797/step, 5.11464 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48009000 1948.3786 10463.0218 6863.5356 83.7942 -81434.6273 732.4768 0.0000 0.0000 24484.1279 -36859.2924 311.1475 -61343.4202 -36663.4605 310.2441 -34.4145 -20.1092 350879.9417 22.3278 21.8482 PRESSURE: 48009500 -384.163 -72.1048 195.176 -72.1048 168.071 120.971 195.176 120.971 -183.474 GPRESSURE: 48009500 -258.001 -46.4788 77.8756 -160.454 109.521 40.7124 134 47.1942 -280.057 PRESSAVG: 48009500 -38.9629 7.0949 44.172 7.0949 -11.7235 -24.15 44.172 -24.15 22.0034 GPRESSAVG: 48009500 -41.2926 7.19828 44.0727 4.52992 -13.7597 -25.4534 45.8022 -24.1164 21.2328 TIMING: 48009500 CPU: 86437.6, 0.00924768/step Wall: 86437.6, 0.00924768/step, 5.1132 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48009500 1930.9724 10473.7279 6873.2729 86.5309 -81389.5114 652.0006 0.0000 0.0000 24491.3762 -36881.6305 311.2396 -61373.0067 -36707.7259 311.3136 -133.1888 -142.8455 350931.2290 -9.5610 -11.2732 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 298.815 155.431 -129.016 155.431 -256.567 308.649 -129.016 308.649 75.0827 GPRESSURE: 48010000 272.251 214.739 -151.972 63.2042 -135.102 288.09 81.9365 419.198 74.7983 PRESSAVG: 48010000 34.1098 -39.5918 7.32312 -39.5918 49.0464 40.4961 7.32312 40.4961 -11.0134 GPRESSAVG: 48010000 33.7731 -41.6916 5.92516 -40.0472 48.8819 41.3443 5.63698 40.0197 -11.4644 TIMING: 48010000 CPU: 86442.3, 0.00927274/step Wall: 86442.3, 0.00927274/step, 5.12576 hours remaining, 3944.851562 MB of memory 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 1927.0883 10374.3350 6936.8034 87.7832 -81250.8826 634.8779 0.0000 0.0000 24430.7710 -36859.2238 310.4694 -61289.9948 -36676.2232 311.2019 39.1103 70.6490 350825.8444 24.0476 23.7302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48010000 PRESSURE: 48010500 -436.712 83.7051 432.272 83.7051 -213.119 -112.649 432.272 -112.649 -111.447 GPRESSURE: 48010500 -487.271 143.531 334.981 -18.966 -50.0027 -101.792 260.407 -32.0842 -217.423 PRESSAVG: 48010500 -53.0018 2.23701 -39.761 2.23701 19.361 23.9413 -39.761 23.9413 -23.2094 GPRESSAVG: 48010500 -52.2045 3.62467 -38.6977 2.78822 18.7327 25.0349 -38.1197 23.1674 -22.6973 TIMING: 48010500 CPU: 86446.9, 0.00930059/step Wall: 86446.9, 0.00930059/step, 5.13987 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48010500 1877.5524 10491.8081 6883.8723 96.5507 -81442.5498 784.4999 0.0000 0.0000 24474.2895 -36833.9769 311.0225 -61308.2664 -36662.4493 310.7585 -253.7593 -251.5656 351007.6508 -18.9501 -18.7230 LDB: ============= START OF LOAD BALANCING ============== 86449.4 LDB: ============== END OF LOAD BALANCING =============== 86449.4 LDB: =============== DONE WITH MIGRATION ================ 86449.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86449.8 LDB: Largest compute 3084 load 0.043461 is 13.3% of average load 0.327748 LDB: Average compute 0.011194 is 3.4% of average load 0.327748 LDB: TIME 86449.8 LOAD: AVG 0.327748 MAX 0.365367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86449.8 LOAD: AVG 0.327748 MAX 0.365367 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86449.8 LOAD: AVG 0.327748 MAX 0.34509 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86449.8 LDB: =============== DONE WITH MIGRATION ================ 86449.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48011000 -240.636 42.3763 -169.144 42.3763 -139.497 -132.55 -169.144 -132.55 12.9108 GPRESSURE: 48011000 -209.761 -8.90727 -191.483 -70.4248 -120.042 36.5713 -109.974 -158.639 50.3514 PRESSAVG: 48011000 41.2859 -22.7393 -14.9247 -22.7393 -46.6728 9.64827 -14.9247 9.64827 5.19388 GPRESSAVG: 48011000 42.0882 -23.3076 -16.4631 -23.4423 -46.2715 10.1316 -13.9569 10.575 4.45692 TIMING: 48011000 CPU: 86451.6, 0.00927488/step Wall: 86451.6, 0.00927487/step, 5.12437 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48011000 1870.9730 10437.7607 6914.8599 108.5505 -81107.8541 520.1488 0.0000 0.0000 24396.0423 -36859.5189 310.0281 -61255.5612 -36688.5339 310.3051 -122.4074 -93.1504 351052.8445 -0.0643 0.0912 PRESSURE: 48011500 -142.272 336.181 376.213 336.181 282.025 -544.071 376.213 -544.071 -113.073 GPRESSURE: 48011500 -35.0183 209 342.166 258.884 293.618 -514.395 299.402 -463.97 -194.662 PRESSAVG: 48011500 -4.33494 27.0556 40.2047 27.0556 -0.652204 -33.0618 40.2047 -33.0618 8.08198 GPRESSAVG: 48011500 -5.96349 26.3472 39.6933 27.2122 -2.22445 -32.8801 42.0217 -33.7491 9.1933 TIMING: 48011500 CPU: 86456.2, 0.009256/step Wall: 86456.2, 0.00925601/step, 5.11266 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48011500 1910.5936 10313.2239 6867.5913 97.7040 -81278.2789 543.3960 0.0000 0.0000 24350.9488 -37194.8213 309.4550 -61545.7701 -37030.4695 310.1915 8.8934 21.3127 350637.1399 1.0316 0.3351 PRESSURE: 48012000 -313.247 -22.3651 251.293 -22.3651 -284.592 -132.54 251.293 -132.54 -558.201 GPRESSURE: 48012000 -325.276 121.962 438.493 -52.3468 -321.446 65.1062 141.938 -102.314 -457.394 PRESSAVG: 48012000 7.34385 -10.3396 -16.3005 -10.3396 -2.92494 38.1809 -16.3005 38.1809 -3.24639 GPRESSAVG: 48012000 8.02581 -11.1607 -16.204 -8.21641 -4.73884 37.9486 -16.4153 37.5854 -3.40776 TIMING: 48012000 CPU: 86460.8, 0.00928775/step Wall: 86460.8, 0.00928775/step, 5.1289 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48012000 1903.1518 10300.9588 6915.8207 98.0275 -81351.1189 495.5778 0.0000 0.0000 24403.8757 -37233.7066 310.1276 -61637.5823 -37051.1658 308.5627 -385.3469 -368.0388 351958.5035 0.3908 -0.0403 LDB: ============= START OF LOAD BALANCING ============== 86464.2 LDB: ============== END OF LOAD BALANCING =============== 86464.2 LDB: =============== DONE WITH MIGRATION ================ 86464.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86464.6 LDB: Largest compute 3083 load 0.046597 is 14.2% of average load 0.328483 LDB: Average compute 0.011204 is 3.4% of average load 0.328483 LDB: TIME 86464.6 LOAD: AVG 0.328483 MAX 0.353947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86464.6 LOAD: AVG 0.328483 MAX 0.353947 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86464.6 LOAD: AVG 0.328483 MAX 0.3463 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86464.6 LDB: =============== DONE WITH MIGRATION ================ 86464.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48012500 35.4689 -156.597 -140.033 -156.597 107.144 175.98 -140.033 175.98 -92.5475 GPRESSURE: 48012500 94.8223 -233.647 -117.645 34.0048 -46.7036 251.412 36.2597 256.97 55.3778 PRESSAVG: 48012500 -19.5404 -26.0875 -25.2143 -26.0875 86.8322 94.7576 -25.2143 94.7576 4.68732 GPRESSAVG: 48012500 -18.573 -26.0626 -25.2086 -26.8987 86.0306 96.0116 -26.0707 94.7195 4.51408 TIMING: 48012500 CPU: 86465.5, 0.00934362/step Wall: 86465.5, 0.00934362/step, 5.15846 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48012500 1877.3049 10360.7323 6833.1464 100.1000 -81807.2299 869.3903 0.0000 0.0000 24351.7701 -37414.7859 309.4655 -61766.5560 -37230.8724 308.9209 16.6886 34.4988 349837.7689 23.9930 23.9905 PRESSURE: 48013000 -75.79 -144.519 -242.363 -144.519 -38.4475 391.357 -242.363 391.357 100.006 GPRESSURE: 48013000 -72.034 -97.0479 -237.352 -243.104 -10.4407 233.384 -64.7336 333.373 105.949 PRESSAVG: 48013000 10.6269 -53.3734 11.9876 -53.3734 -37.0817 -7.7366 11.9876 -7.7366 24.6176 GPRESSAVG: 48013000 9.1093 -53.1031 12.9817 -55.4203 -35.7177 -8.44547 11.6062 -7.7233 23.9032 TIMING: 48013000 CPU: 86470.2, 0.00933352/step Wall: 86470.2, 0.00933352/step, 5.15159 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48013000 1926.6783 10358.7538 6883.1753 89.4310 -81596.7394 721.5211 0.0000 0.0000 24529.3866 -37087.7932 311.7226 -61617.1798 -36909.2827 309.3101 -4.7437 7.8248 350807.2376 -0.6124 -0.9018 PRESSURE: 48013500 -163.39 132.994 -80.8955 132.994 85.8447 59.6909 -80.8955 59.6909 -346.535 GPRESSURE: 48013500 -116.006 164.377 -236.998 2.46842 90.2745 -64.4342 -154.259 188.57 -359.774 PRESSAVG: 48013500 29.0354 -10.8667 3.6966 -10.8667 18.8082 -0.620451 3.6966 -0.620451 -8.5573 GPRESSAVG: 48013500 27.5041 -11.8334 4.11023 -9.53691 19.3745 -1.30644 2.70243 0.174926 -9.32324 TIMING: 48013500 CPU: 86474.8, 0.00927431/step Wall: 86474.8, 0.00927431/step, 5.11762 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48013500 1948.6566 10528.9553 6884.2414 84.2095 -81567.7696 664.1910 0.0000 0.0000 24486.6802 -36970.8355 311.1799 -61457.5157 -36793.1060 310.3870 -141.3600 -128.5018 350773.9537 13.0954 12.5184 LDB: ============= START OF LOAD BALANCING ============== 86479.1 LDB: ============== END OF LOAD BALANCING =============== 86479.1 LDB: =============== DONE WITH MIGRATION ================ 86479.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86479.5 LDB: Largest compute 3084 load 0.043626 is 13.2% of average load 0.329612 LDB: Average compute 0.011225 is 3.4% of average load 0.329612 LDB: TIME 86479.5 LOAD: AVG 0.329612 MAX 0.358207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86479.5 LOAD: AVG 0.329612 MAX 0.358207 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86479.5 LOAD: AVG 0.329612 MAX 0.347094 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86479.5 LDB: =============== DONE WITH MIGRATION ================ 86479.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48014000 -568.291 88.852 149.483 88.852 64.3272 368.364 149.483 368.364 206.802 GPRESSURE: 48014000 -515.582 205.84 261.309 49.9241 -3.00413 323.672 187.247 276.683 225.255 PRESSAVG: 48014000 -43.7206 -23.8177 -26.9955 -23.8177 13.5867 5.52752 -26.9955 5.52752 -27.7151 GPRESSAVG: 48014000 -43.6038 -21.44 -27.3746 -25.3108 11.4897 7.18028 -26.5745 2.68316 -27.6179 TIMING: 48014000 CPU: 86479.4, 0.0092742/step Wall: 86479.4, 0.00927421/step, 5.11627 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48014000 1912.1503 10419.1731 6833.3985 93.1004 -81278.9339 560.4031 0.0000 0.0000 24491.5663 -36969.1421 311.2420 -61460.7084 -36783.2261 310.5084 -99.0538 -97.7770 351024.1802 -19.2830 -19.9107 PRESSURE: 48014500 74.7655 10.1961 174.763 10.1961 939.806 213.039 174.763 213.039 -180.662 GPRESSURE: 48014500 -41.3347 99.1314 106.212 -11.2435 1070.48 8.43933 7.09913 253.939 -197.795 PRESSAVG: 48014500 -69.1379 38.2191 14.6127 38.2191 84.847 -27.6427 14.6127 -27.6427 17.7215 GPRESSAVG: 48014500 -68.226 37.1654 15.6995 41.6479 84.718 -28.9511 13.7885 -23.4968 17.2844 TIMING: 48014500 CPU: 86484.1, 0.00930852/step Wall: 86484.1, 0.00930852/step, 5.13391 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48014500 1905.2510 10439.9423 6821.8472 105.4781 -81582.4716 787.7144 0.0000 0.0000 24295.9523 -37226.2863 308.7561 -61522.2387 -37052.8536 310.0235 277.9700 277.1167 350489.3514 11.1435 11.2588 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 -88.9921 74.9343 353.377 74.9343 -197.406 62.5866 353.377 62.5866 76.3899 GPRESSURE: 48015000 -112.667 110.716 302.189 -63.9919 -141.515 -97.6226 258.321 76.0175 118.201 PRESSAVG: 48015000 -16.063 -23.8161 99.4608 -23.8161 14.7139 13.739 99.4608 13.739 20.6211 GPRESSAVG: 48015000 -14.2681 -24.19 101.884 -22.654 14.1551 14.9657 99.0995 13.3318 21.2758 TIMING: 48015000 CPU: 86488.7, 0.00929824/step Wall: 86488.7, 0.00929824/step, 5.12694 hours remaining, 3944.851562 MB of memory 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 1932.0718 10498.2756 6840.6033 107.0330 -81497.7207 636.4854 0.0000 0.0000 24253.6364 -37229.6151 308.2184 -61483.2515 -37052.8540 309.2968 -70.0026 -45.3267 349954.4108 6.4240 7.0543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48015000 LDB: ============= START OF LOAD BALANCING ============== 86494 LDB: ============== END OF LOAD BALANCING =============== 86494 LDB: =============== DONE WITH MIGRATION ================ 86494 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86494.3 LDB: Largest compute 1084 load 0.047317 is 14.4% of average load 0.328199 LDB: Average compute 0.011174 is 3.4% of average load 0.328199 LDB: TIME 86494.3 LOAD: AVG 0.328199 MAX 0.352506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86494.4 LOAD: AVG 0.328199 MAX 0.352506 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86494.4 LOAD: AVG 0.328199 MAX 0.345945 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86494.4 LDB: =============== DONE WITH MIGRATION ================ 86494.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48015500 -232.503 9.34005 -48.475 9.34005 -120.28 38.4087 -48.475 38.4087 218.867 GPRESSURE: 48015500 -214.999 -67.9225 -143.107 -5.97851 -62.8086 27.6836 116.476 133.119 143.199 PRESSAVG: 48015500 -94.3814 -17.4264 -20.7565 -17.4264 46.7971 5.75122 -20.7565 5.75122 0.726165 GPRESSAVG: 48015500 -94.382 -16.7608 -20.2848 -17.2259 47.9576 4.61331 -20.609 6.85746 -0.932602 TIMING: 48015500 CPU: 86493.4, 0.0092445/step Wall: 86493.4, 0.0092445/step, 5.09603 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48015500 1912.7459 10603.7118 6848.3971 94.1333 -81604.3187 783.3476 0.0000 0.0000 24386.4667 -36975.5162 309.9064 -61361.9830 -36793.6147 309.8917 -44.6388 -44.8696 350829.7681 -15.6194 -15.7857 PRESSURE: 48016000 -171.799 299.553 208.815 299.553 -295.99 -82.5825 208.815 -82.5825 -516.147 GPRESSURE: 48016000 -292.459 357.735 114.82 146.753 -176.109 -80.0294 286.134 -102.591 -471.535 PRESSAVG: 48016000 8.10329 -1.8482 -56.5027 -1.8482 -9.52815 4.51673 -56.5027 4.51673 7.54829 GPRESSAVG: 48016000 9.19344 0.178259 -54.9962 -3.47463 -9.57439 4.49315 -55.2509 3.75593 7.16357 TIMING: 48016000 CPU: 86498, 0.00926192/step Wall: 86498, 0.00926192/step, 5.10435 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48016000 1901.6543 10452.8235 6892.9374 90.6423 -80956.5166 366.3194 0.0000 0.0000 24439.9485 -36812.1912 310.5860 -61252.1397 -36632.5299 310.8856 -327.9788 -313.3674 351454.5689 2.0411 2.2609 PRESSURE: 48016500 424.237 -446.974 -74.1991 -446.974 68.5519 -186.501 -74.1991 -186.501 118.896 GPRESSURE: 48016500 366.284 -342.199 30.2324 -350.401 155.135 -294.64 -85.3701 -87.1072 104.678 PRESSAVG: 48016500 -30.3718 -1.4252 -20.0491 -1.4252 18.9076 7.92895 -20.0491 7.92895 13.9874 GPRESSAVG: 48016500 -29.3299 -2.24842 -18.8197 -2.28979 19.2729 8.31453 -21.4762 7.54518 15.5866 TIMING: 48016500 CPU: 86502.6, 0.0092401/step Wall: 86502.6, 0.0092401/step, 5.09104 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48016500 1949.5855 10514.7184 6860.5061 93.9720 -81512.9281 776.4216 0.0000 0.0000 24388.2506 -36929.4740 309.9291 -61317.7246 -36759.6430 310.7491 203.8948 208.6991 351450.0626 0.8410 1.8432 LDB: ============= START OF LOAD BALANCING ============== 86508.8 LDB: ============== END OF LOAD BALANCING =============== 86508.8 LDB: =============== DONE WITH MIGRATION ================ 86508.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86509.2 LDB: Largest compute 3084 load 0.044991 is 13.6% of average load 0.329618 LDB: Average compute 0.011217 is 3.4% of average load 0.329618 LDB: TIME 86509.2 LOAD: AVG 0.329618 MAX 0.355259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86509.2 LOAD: AVG 0.329618 MAX 0.355259 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86509.2 LOAD: AVG 0.329618 MAX 0.347521 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86509.2 LDB: =============== DONE WITH MIGRATION ================ 86509.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48017000 -542.799 -275.326 8.76363 -275.326 -269.483 23.4121 8.76363 23.4121 -73.7969 GPRESSURE: 48017000 -532.993 -248.676 83.6047 -161.61 -389.437 -31.8546 -102.062 191.435 20.3686 PRESSAVG: 48017000 -39.4527 15.7224 -49.8194 15.7224 56.6842 89.1519 -49.8194 89.1519 18.0066 GPRESSAVG: 48017000 -37.9037 16.9447 -49.1087 15.6787 55.7052 88.3325 -48.1084 91.6355 19.2503 TIMING: 48017000 CPU: 86507.3, 0.00937992/step Wall: 86507.3, 0.00937992/step, 5.16677 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48017000 1872.3102 10564.3702 6898.4781 84.2709 -81032.6304 325.1014 0.0000 0.0000 24481.3518 -36806.7478 311.1122 -61288.0996 -36624.7534 309.8380 -295.3597 -300.6872 352041.1176 11.7460 12.3506 PRESSURE: 48017500 -344.37 -43.3358 -48.206 -43.3358 -713.62 155.31 -48.206 155.31 -490.17 GPRESSURE: 48017500 -327.134 25.0186 -186.796 212.824 -744.893 132.073 -141.516 55.6868 -397.12 PRESSAVG: 48017500 -50.9671 25.7002 -18.5706 25.7002 55.5727 0.920011 -18.5706 0.920011 -22.1864 GPRESSAVG: 48017500 -51.0127 25.4353 -17.838 25.451 55.3684 -0.44941 -18.42 0.377599 -21.829 TIMING: 48017500 CPU: 86512, 0.00930527/step Wall: 86512, 0.00930527/step, 5.12436 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48017500 1909.0074 10444.9265 6839.8077 87.9261 -81444.7857 650.9164 0.0000 0.0000 24481.1449 -37031.0566 311.1096 -61512.2015 -36856.3032 310.9975 -516.0533 -489.7156 350404.3726 -5.8603 -5.8245 PRESSURE: 48018000 317.942 -173.53 220.065 -173.53 -614.055 -163.803 220.065 -163.803 511.934 GPRESSURE: 48018000 219.186 -70.0838 307.846 -39.4447 -382.236 -167.545 221.515 -151.299 463.595 PRESSAVG: 48018000 3.36303 18.9997 28.9399 18.9997 38.222 -0.644931 28.9399 -0.644931 -0.309259 GPRESSAVG: 48018000 4.46195 19.1837 28.3072 19.3315 38.3357 -0.533294 28.1305 0.0972375 -1.04 TIMING: 48018000 CPU: 86516.6, 0.00924847/step Wall: 86516.6, 0.00924847/step, 5.0918 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48018000 1906.0423 10399.6356 6838.3553 94.8700 -81209.3890 620.5580 0.0000 0.0000 24421.7101 -36928.2177 310.3543 -61349.9278 -36757.6710 309.8532 71.9405 100.1816 350582.5861 13.7586 13.9192 PRESSURE: 48018500 111.665 -104.255 93.1452 -104.255 224.631 -187.848 93.1452 -187.848 506.575 GPRESSURE: 48018500 91.1643 82.705 45.6922 -125.188 153.025 -114.619 62.3045 -113.537 580.43 PRESSAVG: 48018500 49.2295 -5.77219 26.302 -5.77219 -26.5599 -26.1749 26.302 -26.1749 12.8482 GPRESSAVG: 48018500 49.8823 -6.2276 26.6571 -5.65704 -27.3216 -27.7194 24.79 -25.8708 12.1161 TIMING: 48018500 CPU: 86521.2, 0.00920614/step Wall: 86521.2, 0.00920614/step, 5.06721 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48018500 1892.8327 10395.5254 6881.5786 85.4216 -81222.8376 632.4875 0.0000 0.0000 24375.6345 -36959.3571 309.7687 -61334.9917 -36774.0909 310.0795 280.9572 274.8729 351016.0968 11.8393 11.5590 LDB: ============= START OF LOAD BALANCING ============== 86523.7 LDB: ============== END OF LOAD BALANCING =============== 86523.7 LDB: =============== DONE WITH MIGRATION ================ 86523.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86524 LDB: Largest compute 3083 load 0.045723 is 13.9% of average load 0.328774 LDB: Average compute 0.011210 is 3.4% of average load 0.328774 LDB: TIME 86524 LOAD: AVG 0.328774 MAX 0.354361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86524 LOAD: AVG 0.328774 MAX 0.354361 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86524 LOAD: AVG 0.328774 MAX 0.346601 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86524 LDB: =============== DONE WITH MIGRATION ================ 86524 Info: useSync: 1 useProxySync: 0 PRESSURE: 48019000 -282.65 225.823 -1.25696 225.823 -11.9232 23.7732 -1.25696 23.7732 -374.611 GPRESSURE: 48019000 -206.859 99.5255 113.833 319.063 -10.7546 6.72135 -20.1751 115.929 -376.693 PRESSAVG: 48019000 -66.7622 -34.4151 72.3302 -34.4151 37.0394 -41.3006 72.3302 -41.3006 -6.36546 GPRESSAVG: 48019000 -66.7532 -33.6667 71.6754 -34.1881 38.6961 -43.1996 71.991 -37.7139 -6.72067 TIMING: 48019000 CPU: 86525.8, 0.00923006/step Wall: 86525.8, 0.00923006/step, 5.07909 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48019000 1916.2268 10380.0936 6936.4525 90.2428 -81136.7525 461.6100 0.0000 0.0000 24342.5329 -37009.5939 309.3481 -61352.1268 -36822.6706 310.2281 -223.0615 -198.1022 351292.2960 -12.0294 -11.5926 PRESSURE: 48019500 109.708 -97.1126 -410.66 -97.1126 322.463 147.537 -410.66 147.537 -371.676 GPRESSURE: 48019500 242.197 -41.1801 -372.377 128.001 321.404 215.394 -312.451 282.033 -458.179 PRESSAVG: 48019500 -12.7322 -23.814 10.0678 -23.814 48.7152 -0.558675 10.0678 -0.558675 23.4425 GPRESSAVG: 48019500 -11.2839 -21.9609 11.2565 -25.3816 47.6896 -0.415414 11.1377 -1.15932 21.4611 TIMING: 48019500 CPU: 86530.4, 0.00926847/step Wall: 86530.4, 0.00926847/step, 5.09894 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48019500 1922.0019 10397.9026 6918.0436 105.4230 -81207.9184 599.4137 0.0000 0.0000 24293.4366 -36971.6969 308.7242 -61265.1336 -36798.6563 309.8814 20.1649 35.1410 350072.9785 19.8085 19.2889 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 48.7594 35.0681 552.276 35.0681 -22.7875 282.327 552.276 282.327 -43.5014 GPRESSURE: 48020000 -53.9508 10.5484 467.048 76.3693 -10.9139 265.499 416.278 412.165 39.4467 PRESSAVG: 48020000 -40.4738 13.0193 -5.71986 13.0193 -2.75426 32.4758 -5.71986 32.4758 -11.4824 GPRESSAVG: 48020000 -41.8008 13.8341 -5.19347 11.6265 -2.75687 33.1775 -6.17054 32.3372 -11.4967 TIMING: 48020000 CPU: 86535.1, 0.00928756/step Wall: 86535.1, 0.00928756/step, 5.10816 hours remaining, 3944.851562 MB of memory 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 1909.4925 10550.6600 6906.9077 96.3079 -81468.3538 648.8610 0.0000 0.0000 24358.3003 -36997.8244 309.5485 -61356.1247 -36828.1731 309.7995 -5.8432 -8.4727 351224.8915 -18.2368 -18.6848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48020000 LDB: ============= START OF LOAD BALANCING ============== 86538.5 LDB: ============== END OF LOAD BALANCING =============== 86538.5 LDB: =============== DONE WITH MIGRATION ================ 86538.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86538.9 LDB: Largest compute 1084 load 0.045119 is 13.8% of average load 0.327960 LDB: Average compute 0.011214 is 3.4% of average load 0.327960 LDB: TIME 86538.9 LOAD: AVG 0.32796 MAX 0.352776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86538.9 LOAD: AVG 0.32796 MAX 0.352776 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86538.9 LOAD: AVG 0.32796 MAX 0.345589 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86538.9 LDB: =============== DONE WITH MIGRATION ================ 86538.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48020500 -904.877 -92.6237 -125.621 -92.6237 285.438 -252.166 -125.621 -252.166 203.329 GPRESSURE: 48020500 -860.385 -58.2754 -166.021 -104.84 282.518 -200.894 -50.3386 -223.858 226.53 PRESSAVG: 48020500 18.1235 20.7002 -1.70853 20.7002 -61.4921 11.4954 -1.70853 11.4954 20.3411 GPRESSAVG: 48020500 18.0472 21.2142 -2.53882 21.3484 -62.8243 10.5199 -1.03573 13.8262 20.0311 TIMING: 48020500 CPU: 86539.7, 0.00928005/step Wall: 86539.7, 0.00928005/step, 5.10274 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48020500 1900.7557 10478.5296 6862.9161 103.5234 -81511.6854 556.0195 0.0000 0.0000 24454.0488 -37155.8921 310.7652 -61609.9410 -36985.4544 309.4103 -138.7033 -117.1124 351270.2162 -7.6758 -8.2487 PRESSURE: 48021000 -305.341 60.6137 -95.7865 60.6137 -54.6138 -124.243 -95.7865 -124.243 600.583 GPRESSURE: 48021000 -71.9572 210.411 -81.6432 -66.5068 -77.5567 -257.212 -197.459 -24.8976 479.488 PRESSAVG: 48021000 24.5118 32.8781 -54.9124 32.8781 -56.8823 27.5915 -54.9124 27.5915 -4.46392 GPRESSAVG: 48021000 22.8625 33.5465 -53.6647 32.9807 -56.7713 27.9006 -55.5842 27.7686 -4.61983 TIMING: 48021000 CPU: 86544.3, 0.00921412/step Wall: 86544.3, 0.00921412/step, 5.06521 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48021000 1885.3898 10443.8233 6871.0519 107.7805 -81495.8305 562.7583 0.0000 0.0000 24688.4816 -36936.5452 313.7444 -61625.0267 -36760.2173 310.4608 80.2096 109.9914 349282.5637 -12.2781 -12.8429 PRESSURE: 48021500 135.606 -43.6337 107.98 -43.6337 56.9477 252.773 107.98 252.773 -68.8624 GPRESSURE: 48021500 199.533 -42.2666 34.613 102.724 202.621 112.537 -35.7171 175.158 -141.044 PRESSAVG: 48021500 116.948 -2.73127 -10.6901 -2.73127 -38.2257 -0.570111 -10.6901 -0.570111 -5.43971 GPRESSAVG: 48021500 116.557 -3.65121 -10.858 -2.04924 -37.5721 0.23743 -11.771 -1.05435 -4.41778 TIMING: 48021500 CPU: 86549, 0.00928946/step Wall: 86549, 0.00928946/step, 5.10533 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48021500 1937.4037 10415.4968 6919.6219 96.5397 -81434.1932 611.6270 0.0000 0.0000 24236.0819 -37217.4223 307.9953 -61453.5042 -37048.0143 310.3812 41.2305 87.0370 349762.1216 24.4276 24.8556 LDB: ============= START OF LOAD BALANCING ============== 86553.3 LDB: ============== END OF LOAD BALANCING =============== 86553.3 LDB: =============== DONE WITH MIGRATION ================ 86553.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86553.7 LDB: Largest compute 3083 load 0.044109 is 13.4% of average load 0.329423 LDB: Average compute 0.011257 is 3.4% of average load 0.329423 LDB: TIME 86553.7 LOAD: AVG 0.329423 MAX 0.353706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86553.7 LOAD: AVG 0.329423 MAX 0.353706 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86553.7 LOAD: AVG 0.329423 MAX 0.347306 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86553.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86553.7 PRESSURE: 48022000 -256.086 -53.3608 186.529 -53.3608 103.243 -157.73 186.529 -157.73 57.4244 GPRESSURE: 48022000 -184.728 -152.177 -49.5791 -207.449 31.3628 -173.966 124.572 -38.7 105.199 PRESSAVG: 48022000 40.0339 -20.6968 6.53383 -20.6968 -50.7982 4.18614 6.53383 4.18614 17.0732 GPRESSAVG: 48022000 40.5692 -19.6952 8.26695 -21.8585 -50.4059 3.90585 5.79686 3.84259 17.4363 TIMING: 48022000 CPU: 86553.6, 0.00924106/step Wall: 86553.6, 0.00924106/step, 5.07745 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48022000 1901.8108 10361.5465 6849.4488 94.7956 -81532.3846 778.9944 0.0000 0.0000 24221.7424 -37324.0462 307.8131 -61545.7886 -37146.8964 308.8262 -31.8060 -16.0555 351526.5472 2.1030 2.5332 PRESSURE: 48022500 -10.5724 -195.43 131.487 -195.43 -357.859 292.064 131.487 292.064 -395.636 GPRESSURE: 48022500 -25.1512 -225.853 101.145 -10.8783 -360.161 306.094 209.745 183.34 -299.341 PRESSAVG: 48022500 -42.0417 -6.12639 -30.8789 -6.12639 -30.3669 0.582848 -30.8789 0.582848 -44.3265 GPRESSAVG: 48022500 -44.8761 -8.93101 -31.3524 -5.00754 -28.5873 0.499141 -30.9858 0.314887 -43.5147 TIMING: 48022500 CPU: 86558.2, 0.00918449/step Wall: 86558.2, 0.00918449/step, 5.04509 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48022500 1954.0771 10432.2801 6838.7406 101.4714 -81465.1987 696.3146 0.0000 0.0000 24256.4557 -37185.8593 308.2542 -61442.3150 -37011.1338 308.6166 -254.6890 -228.2179 350247.2904 -38.9117 -38.9927 PRESSURE: 48023000 -255.076 -177.644 -180.654 -177.644 -23.3551 156.279 -180.654 156.279 478.196 GPRESSURE: 48023000 -57.9183 -147.401 -142.269 -281.078 -132.635 245.799 -216.948 -5.91687 429.503 PRESSAVG: 48023000 -58.9314 -11.0742 -23.6876 -11.0742 40.6926 -4.51852 -23.6876 -4.51852 -14.6834 GPRESSAVG: 48023000 -57.4607 -9.54804 -23.1288 -10.9761 39.8475 -3.54155 -22.7954 -4.86616 -13.9613 TIMING: 48023000 CPU: 86562.8, 0.00923399/step Wall: 86562.8, 0.00923399/step, 5.071 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48023000 1919.0091 10387.5101 6883.8374 94.7037 -81352.4929 620.3046 0.0000 0.0000 24207.1856 -37239.9424 307.6281 -61447.1280 -37070.3735 308.6080 66.5883 79.6498 350674.4205 -10.9740 -10.5248 LDB: ============= START OF LOAD BALANCING ============== 86568 LDB: ============== END OF LOAD BALANCING =============== 86568 LDB: =============== DONE WITH MIGRATION ================ 86568 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86568.4 LDB: Largest compute 3084 load 0.049118 is 15.0% of average load 0.327913 LDB: Average compute 0.011228 is 3.4% of average load 0.327913 LDB: TIME 86568.4 LOAD: AVG 0.327913 MAX 0.354994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86568.4 LOAD: AVG 0.327913 MAX 0.354994 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86568.4 LOAD: AVG 0.327913 MAX 0.344856 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86568.4 LDB: =============== DONE WITH MIGRATION ================ 86568.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48023500 139.255 92.9847 13.5826 92.9847 360.429 276.232 13.5826 276.232 -210.937 GPRESSURE: 48023500 97.1321 -41.5871 -61.5198 106.228 448.63 277.394 61.3938 321.193 -164.001 PRESSAVG: 48023500 -1.89521 21.6831 -22.8227 21.6831 11.3121 -55.9157 -22.8227 -55.9157 -11.4794 GPRESSAVG: 48023500 -1.31937 21.2841 -23.935 21.7962 12.9626 -55.8669 -23.3598 -55.7966 -11.5405 TIMING: 48023500 CPU: 86567.4, 0.00924077/step Wall: 86567.4, 0.00924077/step, 5.07344 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48023500 1946.3395 10451.3590 6867.3420 85.4657 -81354.9906 683.7149 0.0000 0.0000 24472.6563 -36848.1131 311.0017 -61320.7695 -36675.8983 309.1010 96.2489 127.2540 351195.8126 -0.6875 0.0343 PRESSURE: 48024000 -265.774 19.8295 170.137 19.8295 73.5408 -414.228 170.137 -414.228 462.933 GPRESSURE: 48024000 -190.404 133.762 140.392 159.515 128.752 -202.247 138.055 -434.566 376.418 PRESSAVG: 48024000 50.5218 20.3019 66.0804 20.3019 -11.4898 -50.2494 66.0804 -50.2494 -9.4805 GPRESSAVG: 48024000 49.4456 19.3707 67.0615 18.0297 -13.6534 -48.7016 66.1367 -52.4393 -9.41392 TIMING: 48024000 CPU: 86572.1, 0.00927297/step Wall: 86572.1, 0.00927296/step, 5.08983 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48024000 1879.6833 10425.8587 6935.4870 108.7783 -81288.3740 680.1843 0.0000 0.0000 24438.1735 -36820.2089 310.5635 -61258.3824 -36645.3245 310.5915 90.2333 104.9222 350567.0027 9.8505 8.7928 PRESSURE: 48024500 -14.4464 153.297 -73.8704 153.297 856.343 171.745 -73.8704 171.745 119.947 GPRESSURE: 48024500 93.9269 318.052 -142.526 31.1985 815.196 328.603 -90.1189 100.868 116.558 PRESSAVG: 48024500 -3.96683 -14.5752 -4.67323 -14.5752 -33.5024 -35.2255 -4.67323 -35.2255 10.4588 GPRESSAVG: 48024500 -4.78721 -14.1522 -4.95495 -12.7682 -32.821 -36.7195 -5.14606 -35.9722 11.2357 TIMING: 48024500 CPU: 86576.7, 0.00928105/step Wall: 86576.7, 0.00928105/step, 5.09298 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48024500 1900.8565 10354.5628 6870.8373 96.5070 -81618.3473 793.6696 0.0000 0.0000 24546.6846 -37055.2295 311.9425 -61601.9140 -36870.1505 310.7326 320.6147 341.8935 350435.1910 -9.0035 -8.7908 LDB: ============= START OF LOAD BALANCING ============== 86582.9 LDB: ============== END OF LOAD BALANCING =============== 86582.9 LDB: =============== DONE WITH MIGRATION ================ 86582.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86583.3 LDB: Largest compute 3084 load 0.048684 is 14.8% of average load 0.327851 LDB: Average compute 0.011235 is 3.4% of average load 0.327851 LDB: TIME 86583.3 LOAD: AVG 0.327851 MAX 0.362658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86583.3 LOAD: AVG 0.327851 MAX 0.362658 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86583.3 LOAD: AVG 0.327851 MAX 0.345618 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86583.3 LDB: =============== DONE WITH MIGRATION ================ 86583.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48025000 WRITING COORDINATES TO RESTART FILE AT STEP 48025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48025000 71.2979 258.611 -187.536 258.611 -272.334 311.404 -187.536 311.404 -263.193 GPRESSURE: 48025000 59.7083 -41.6929 -163.796 150.476 -256.49 294.357 -63.7595 389.428 -163.067 PRESSAVG: 48025000 9.52467 48.6564 68.8323 48.6564 -38.996 37.4805 68.8323 37.4805 6.35638 GPRESSAVG: 48025000 9.89026 46.1346 68.7973 47.1984 -40.1388 36.8488 67.4766 38.5191 7.98215 TIMING: 48025000 CPU: 86581.4, 0.00940413/step Wall: 86581.4, 0.00940413/step, 5.15921 hours remaining, 3944.851562 MB of memory 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 1857.9178 10499.3549 6941.6141 103.7070 -81375.0813 397.4497 0.0000 0.0000 24408.5613 -37166.4765 310.1872 -61575.0378 -36995.7638 311.0339 -154.7430 -119.9493 349057.0853 -7.7050 -7.4221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48025000 PRESSURE: 48025500 -421.291 333.471 -502.871 333.471 185.252 120.949 -502.871 120.949 -284.941 GPRESSURE: 48025500 -394.329 337.292 -336.548 313.707 165.583 113.279 -492.839 -74.1433 -279.559 PRESSAVG: 48025500 39.4743 -39.0033 40.6919 -39.0033 -32.9118 -50.8511 40.6919 -50.8511 15.4933 GPRESSAVG: 48025500 41.3654 -38.3172 42.0888 -38.0238 -33.5016 -50.3959 38.1448 -51.9912 12.8277 TIMING: 48025500 CPU: 86586.1, 0.00930494/step Wall: 86586.1, 0.00930493/step, 5.1035 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48025500 1922.8714 10314.4778 6811.9771 88.1991 -81455.1681 602.1135 0.0000 0.0000 24418.5485 -37296.9808 310.3141 -61715.5292 -37112.6793 309.9494 -173.6602 -169.4349 350771.2653 7.3519 6.8972 PRESSURE: 48026000 86.0472 132.114 410.256 132.114 -13.9651 78.5266 410.256 78.5266 -244.993 GPRESSURE: 48026000 43.794 184.986 277.195 171.37 -3.75042 66.9972 462.952 -40.6426 -153.13 PRESSAVG: 48026000 42.6078 -33.32 -10.3081 -33.32 -61.4666 -26.264 -10.3081 -26.264 6.54648 GPRESSAVG: 48026000 41.9567 -33.4897 -9.57748 -32.053 -61.357 -26.6484 -10.9852 -25.6004 7.88311 TIMING: 48026000 CPU: 86590.7, 0.0093119/step Wall: 86590.7, 0.0093119/step, 5.10602 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48026000 1951.6623 10508.2539 6913.7870 87.5426 -81394.5137 727.0533 0.0000 0.0000 24268.5462 -36937.6685 308.4078 -61206.2147 -36755.2071 310.9875 -57.6369 -37.6955 351628.3948 -4.1041 -3.8390 PRESSURE: 48026500 -452.03 -164.053 -199.929 -164.053 -67.5376 79.3873 -199.929 79.3873 -328.846 GPRESSURE: 48026500 -309.059 -174.584 -199.217 -67.1358 -13.921 40.1997 -76.515 220.996 -461.831 PRESSAVG: 48026500 42.9597 -45.9205 24.2779 -45.9205 8.06714 -18.0062 24.2779 -18.0062 -17.21 GPRESSAVG: 48026500 42.0678 -45.386 25.2516 -44.6722 7.26341 -17.343 24.6967 -18.9163 -16.3192 TIMING: 48026500 CPU: 86595.3, 0.00925017/step Wall: 86595.3, 0.00925017/step, 5.07089 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48026500 1966.0101 10483.5403 6906.2616 83.9784 -81774.0359 703.4092 0.0000 0.0000 24401.1707 -37229.6656 310.0933 -61630.8363 -37050.3984 310.1271 -282.8044 -261.6039 349437.8881 11.2723 11.0040 LDB: ============= START OF LOAD BALANCING ============== 86597.8 LDB: ============== END OF LOAD BALANCING =============== 86597.8 LDB: =============== DONE WITH MIGRATION ================ 86597.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86598.2 LDB: Largest compute 3084 load 0.046102 is 14.0% of average load 0.329963 LDB: Average compute 0.011256 is 3.4% of average load 0.329963 LDB: TIME 86598.2 LOAD: AVG 0.329963 MAX 0.356049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86598.2 LOAD: AVG 0.329963 MAX 0.356049 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86598.2 LOAD: AVG 0.329963 MAX 0.347805 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86598.2 LDB: =============== DONE WITH MIGRATION ================ 86598.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48027000 180.045 351.724 63.462 351.724 -220.95 -90.2796 63.462 -90.2796 154.289 GPRESSURE: 48027000 104.636 404.339 -38.5481 192.266 -63.3857 -190.411 233.294 4.09023 143.591 PRESSAVG: 48027000 48.5438 -59.0779 3.42211 -59.0779 -18.7144 -24.7262 3.42211 -24.7262 10.3782 GPRESSAVG: 48027000 47.053 -58.5545 5.53469 -61.0681 -17.5567 -24.473 4.27955 -24.4381 11.3196 TIMING: 48027000 CPU: 86600, 0.00936589/step Wall: 86600, 0.00936589/step, 5.13303 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48027000 1907.1799 10375.9972 6866.2666 89.4837 -81731.2327 838.1166 0.0000 0.0000 24433.7695 -37220.4191 310.5075 -61654.1886 -37030.8284 309.8289 37.7947 61.6139 349853.4741 13.4025 13.6053 PRESSURE: 48027500 -48.9055 -65.02 -283.224 -65.02 171.987 -145.046 -283.224 -145.046 748.231 GPRESSURE: 48027500 33.3274 -17.9371 -287.797 55.0544 302.39 5.5114 -276.611 -108.687 624.643 PRESSAVG: 48027500 42.0886 -9.64734 35.1328 -9.64734 -40.5777 21.541 35.1328 21.541 22.7321 GPRESSAVG: 48027500 43.9277 -10.2541 35.5468 -10.553 -40.8981 19.7754 35.8419 21.8963 21.4033 TIMING: 48027500 CPU: 86604.6, 0.00924209/step Wall: 86604.6, 0.00924209/step, 5.0639 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48027500 1882.5058 10452.8220 6922.8732 81.8172 -81558.7104 714.1968 0.0000 0.0000 24339.1563 -37165.3391 309.3052 -61504.4954 -36988.4207 309.8136 290.4377 320.1200 351132.2454 8.0810 8.1443 PRESSURE: 48028000 107.451 -231.601 -5.52957 -231.601 -261.318 251.518 -5.52957 251.518 -222.545 GPRESSURE: 48028000 56.9582 -204.321 29.3552 -147.216 -99.8753 166.995 -77.7246 228.369 -306.427 PRESSAVG: 48028000 15.1789 -27.7162 4.17404 -27.7162 -74.8592 -4.91361 4.17404 -4.91361 30.0734 GPRESSAVG: 48028000 15.3976 -26.4547 2.79052 -29.3279 -74.3057 -5.18205 3.36602 -7.45437 29.9979 TIMING: 48028000 CPU: 86609.2, 0.00921109/step Wall: 86609.2, 0.00921109/step, 5.04563 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48028000 1969.9273 10441.6997 6914.7327 96.7735 -81680.2990 691.0948 0.0000 0.0000 24200.2062 -37365.8648 307.5394 -61566.0710 -37201.4836 308.9336 -125.4709 -116.4480 349927.9751 -9.8690 -9.6368 LDB: ============= START OF LOAD BALANCING ============== 86612.6 LDB: ============== END OF LOAD BALANCING =============== 86612.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86612.6 LDB: ============= START OF LOAD BALANCING ============== 86613 LDB: Largest compute 3084 load 0.045998 is 14.0% of average load 0.327563 LDB: Average compute 0.011203 is 3.4% of average load 0.327563 LDB: TIME 86613 LOAD: AVG 0.327563 MAX 0.350047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86613 LOAD: AVG 0.327563 MAX 0.350047 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86613 LOAD: AVG 0.327563 MAX 0.345025 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86613 LDB: =============== DONE WITH MIGRATION ================ 86613 Info: useSync: 1 useProxySync: 0 PRESSURE: 48028500 -162.505 -404.019 350.036 -404.019 311.35 -142.083 350.036 -142.083 200.105 GPRESSURE: 48028500 -49.5008 -314.87 450.934 -288.291 141.423 -143.618 230.976 -80.3876 292.38 PRESSAVG: 48028500 -19.7702 -25.527 -11.8775 -25.527 -16.0152 -19.4228 -11.8775 -19.4228 -1.85376 GPRESSAVG: 48028500 -18.4553 -25.9165 -9.77402 -24.6257 -19.728 -17.9625 -12.3829 -18.0614 -3.06231 TIMING: 48028500 CPU: 86613.9, 0.00922035/step Wall: 86613.9, 0.00922035/step, 5.04942 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48028500 1960.8598 10464.4246 6893.2662 83.6281 -81684.3659 699.2250 0.0000 0.0000 24381.7051 -37201.2571 309.8459 -61582.9622 -37018.0476 308.8026 116.3163 128.1006 350106.8069 -12.5464 -13.7486 PRESSURE: 48029000 353.198 -48.8865 -52.4325 -48.8865 -397.826 -340.998 -52.4325 -340.998 65.387 GPRESSURE: 48029000 357.78 -29.6434 183.94 -58.7537 -278.075 -372.543 -168.409 -231.948 -8.58265 PRESSAVG: 48029000 44.0418 -63.3976 -6.15793 -63.3976 4.82422 -11.3664 -6.15793 -11.3664 7.05629 GPRESSAVG: 48029000 44.1258 -62.8632 -6.35486 -62.7817 6.99713 -12.9227 -4.80508 -12.5164 6.83277 TIMING: 48029000 CPU: 86618.5, 0.00925624/step Wall: 86618.5, 0.00925624/step, 5.06779 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48029000 1938.8232 10368.2696 6875.4312 85.8563 -81526.5564 651.9332 0.0000 0.0000 24509.6800 -37096.5628 311.4722 -61606.2428 -36930.5581 309.8051 6.9196 23.7075 349669.0415 18.6408 19.3186 PRESSURE: 48029500 -212.55 -454.479 -325.07 -454.479 -543.404 -282.911 -325.07 -282.911 -213.812 GPRESSURE: 48029500 -258.986 -244.616 -303.133 -444.762 -392.969 -369.671 -382.369 -144.723 -242.06 PRESSAVG: 48029500 32.358 -31.787 5.29643 -31.787 -55.1127 -50.9397 5.29643 -50.9397 33.1769 GPRESSAVG: 48029500 31.8007 -31.7349 4.81862 -30.5852 -53.0629 -49.9523 3.96083 -52.9982 32.8658 TIMING: 48029500 CPU: 86623.1, 0.00926363/step Wall: 86623.1, 0.00926363/step, 5.07055 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48029500 1856.0014 10532.7509 6887.9832 92.6715 -81074.3122 386.2070 0.0000 0.0000 24540.7635 -36777.9348 311.8672 -61318.6983 -36600.2539 310.8763 -323.2550 -298.0050 351208.4216 3.4741 3.8678 LDB: ============= START OF LOAD BALANCING ============== 86627.4 LDB: ============== END OF LOAD BALANCING =============== 86627.4 LDB: =============== DONE WITH MIGRATION ================ 86627.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86627.8 LDB: Largest compute 3084 load 0.046260 is 14.1% of average load 0.329003 LDB: Average compute 0.011235 is 3.4% of average load 0.329003 LDB: TIME 86627.8 LOAD: AVG 0.329003 MAX 0.352959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86627.8 LOAD: AVG 0.329003 MAX 0.352959 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86627.8 LOAD: AVG 0.329003 MAX 0.34678 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86627.8 LDB: =============== DONE WITH MIGRATION ================ 86627.8 Info: useSync: 1 useProxySync: 0 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 6.55754 143.525 -97.001 143.525 627.842 10.5236 -97.001 10.5236 -824.02 GPRESSURE: 48030000 8.19862 40.5758 -8.04591 49.6591 516.709 -68.365 -164.467 44.8826 -683.3 PRESSAVG: 48030000 -21.4976 -34.0457 -14.0919 -34.0457 -4.03465 3.08686 -14.0919 3.08686 -6.97773 GPRESSAVG: 48030000 -20.9938 -35.1357 -13.3028 -33.7073 -6.37001 1.5061 -14.348 3.24151 -7.56402 TIMING: 48030000 CPU: 86627.8, 0.00932098/step Wall: 86627.8, 0.00932098/step, 5.10065 hours remaining, 3944.851562 MB of memory 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 1982.5497 10494.2056 6835.9629 95.7814 -81648.5675 841.0156 0.0000 0.0000 24312.1922 -37086.8602 308.9625 -61399.0523 -36920.8117 310.8637 -63.2068 -52.7975 349942.4231 -10.8367 -11.6426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48030000 PRESSURE: 48030500 -489.095 289.137 177.846 289.137 -579.753 84.9356 177.846 84.9356 -351.856 GPRESSURE: 48030500 -573.761 108.676 176.975 347.006 -477.317 9.92144 175.529 -145.5 -308.401 PRESSAVG: 48030500 27.7302 10.9243 33.31 10.9243 -14.2268 21.7128 33.31 21.7128 -1.68607 GPRESSAVG: 48030500 28.1196 9.26757 34.0217 11.7038 -14.2711 21.3334 34.8338 21.7254 -0.403579 TIMING: 48030500 CPU: 86632.4, 0.00924909/step Wall: 86632.4, 0.00924909/step, 5.06003 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48030500 1927.6633 10463.8712 6910.0247 79.6332 -81385.3456 519.0211 0.0000 0.0000 24416.8451 -37068.2869 310.2924 -61485.1320 -36892.9784 311.1813 -473.5683 -453.1597 350883.6788 3.9391 4.4816 PRESSURE: 48031000 491.424 12.4921 231.244 12.4921 -85.9261 158.95 231.244 158.95 199.745 GPRESSURE: 48031000 358.124 3.99864 268.267 1.6517 52.5735 199.045 308.794 -8.48549 183.469 PRESSAVG: 48031000 -18.7145 -24.0293 89.265 -24.0293 -24.7755 -43.4471 89.265 -43.4471 -36.586 GPRESSAVG: 48031000 -19.7226 -23.2771 87.6011 -23.505 -24.8079 -42.9597 89.4556 -42.516 -38.8917 TIMING: 48031000 CPU: 86637, 0.00924302/step Wall: 86637, 0.00924302/step, 5.05542 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48031000 1889.9860 10435.6792 6870.1473 90.8015 -81602.3408 848.4893 0.0000 0.0000 24458.7789 -37008.4586 310.8253 -61467.2375 -36823.0939 309.9654 201.7477 198.0553 349783.1566 -26.6920 -27.8074 LDB: ============= START OF LOAD BALANCING ============== 86642.3 LDB: ============== END OF LOAD BALANCING =============== 86642.3 LDB: =============== DONE WITH MIGRATION ================ 86642.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86642.6 LDB: Largest compute 3084 load 0.049788 is 15.2% of average load 0.327699 LDB: Average compute 0.011195 is 3.4% of average load 0.327699 LDB: TIME 86642.6 LOAD: AVG 0.327699 MAX 0.353089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86642.6 LOAD: AVG 0.327699 MAX 0.353089 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86642.6 LOAD: AVG 0.327699 MAX 0.345377 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86642.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86642.7 PRESSURE: 48031500 -424.625 15.5433 -292.255 15.5433 206.871 7.42801 -292.255 7.42801 858.689 GPRESSURE: 48031500 -219.499 59.8311 -242.314 -52.2007 86.4636 -48.8951 -214.121 -116.135 861.915 PRESSAVG: 48031500 -10.6703 -27.7991 42.2422 -27.7991 10.7866 -23.6292 42.2422 -23.6292 13.0741 GPRESSAVG: 48031500 -7.84546 -27.8312 41.8395 -27.386 10.9095 -23.7908 41.4642 -23.3367 11.6098 TIMING: 48031500 CPU: 86641.7, 0.00930249/step Wall: 86641.7, 0.00930249/step, 5.08665 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48031500 1928.9826 10416.7261 6887.8541 95.4370 -81260.2727 692.6259 0.0000 0.0000 24463.2056 -36775.4414 310.8816 -61238.6470 -36593.4856 310.0480 213.6452 242.9601 351679.8915 4.3968 4.8913 PRESSURE: 48032000 -223.353 -106.848 229.312 -106.848 697.285 -201.227 229.312 -201.227 31.1009 GPRESSURE: 48032000 -46.0598 -25.4249 249.438 -77.8381 570.046 -161.05 97.7823 -177.795 15.1763 PRESSAVG: 48032000 16.7011 -54.8609 22.0103 -54.8609 48.7237 9.38408 22.0103 9.38408 -17.2957 GPRESSAVG: 48032000 15.6765 -55.3414 23.8034 -53.6523 48.7175 8.90108 21.8386 8.48019 -17.914 TIMING: 48032000 CPU: 86646.3, 0.00929089/step Wall: 86646.3, 0.00929089/step, 5.07902 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48032000 1911.5424 10327.7836 6878.6269 89.6001 -81267.2651 639.1739 0.0000 0.0000 24376.5752 -37043.9630 309.7807 -61420.5382 -36869.7306 310.7375 168.3443 179.7209 351087.6636 16.0430 15.4934 PRESSURE: 48032500 480.821 -155.213 119.672 -155.213 -73.4421 -247.005 119.672 -247.005 -355.085 GPRESSURE: 48032500 321.245 -139.778 171.113 21.3059 -69.0906 -204.986 8.28247 -144.115 -144.737 PRESSAVG: 48032500 -13.8708 4.45124 48.9811 4.45124 27.7171 -8.63314 48.9811 -8.63314 -14.2699 GPRESSAVG: 48032500 -13.1911 7.20267 46.2637 6.87437 29.3011 -7.55113 48.6653 -10.0596 -14.153 TIMING: 48032500 CPU: 86651, 0.00925858/step Wall: 86651, 0.00925858/step, 5.06007 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48032500 1868.2162 10405.6458 6862.8219 91.1580 -81351.8858 743.3421 0.0000 0.0000 24317.1765 -37063.5253 309.0258 -61380.7018 -36889.9827 309.7942 17.4312 35.8059 351619.5302 -0.1412 0.6523 LDB: ============= START OF LOAD BALANCING ============== 86657.1 LDB: ============== END OF LOAD BALANCING =============== 86657.1 LDB: =============== DONE WITH MIGRATION ================ 86657.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86657.5 LDB: Largest compute 732 load 0.044619 is 13.6% of average load 0.329205 LDB: Average compute 0.011209 is 3.4% of average load 0.329205 LDB: TIME 86657.5 LOAD: AVG 0.329205 MAX 0.350871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86657.5 LOAD: AVG 0.329205 MAX 0.350871 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86657.5 LOAD: AVG 0.329205 MAX 0.346818 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86657.5 LDB: =============== DONE WITH MIGRATION ================ 86657.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48033000 124.579 -19.9746 -23.5287 -19.9746 -212.011 -160.592 -23.5287 -160.592 -8.05352 GPRESSURE: 48033000 61.3474 -71.9225 -22.4992 -12.979 -129.098 -240.375 94.8952 -252.208 92.1773 PRESSAVG: 48033000 -31.1422 63.3813 46.0927 63.3813 46.6059 -64.7424 46.0927 -64.7424 -4.75303 GPRESSAVG: 48033000 -30.1179 63.2282 44.5766 61.8392 45.4269 -65.9087 45.5085 -64.754 -4.89633 TIMING: 48033000 CPU: 86655.6, 0.00927932/step Wall: 86655.6, 0.00927932/step, 5.07012 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48033000 1901.5294 10377.5718 6836.2688 100.3943 -81481.9142 565.1299 0.0000 0.0000 24392.4765 -37308.5434 309.9828 -61701.0200 -37125.0520 310.1757 -31.8285 8.1422 351285.8494 3.5702 3.4709 PRESSURE: 48033500 -348.738 -115.566 211.013 -115.566 271.23 -24.8105 211.013 -24.8105 202.435 GPRESSURE: 48033500 -357.193 -112.506 227.061 -64.9581 291.028 67.7003 458.547 176.754 241.016 PRESSAVG: 48033500 10.1587 -10.1526 4.40241 -10.1526 7.08637 -22.7862 4.40241 -22.7862 12.1656 GPRESSAVG: 48033500 11.2414 -12.9485 4.10679 -8.38406 6.86007 -25.0718 5.5786 -21.0054 12.4822 TIMING: 48033500 CPU: 86660.3, 0.00932175/step Wall: 86660.3, 0.00932175/step, 5.09201 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48033500 1939.5068 10396.8326 6911.9905 96.8894 -81178.0597 446.0990 0.0000 0.0000 24366.5034 -37020.2380 309.6527 -61386.7414 -36835.9608 309.7761 41.6426 58.2837 351909.5019 9.8036 10.1945 PRESSURE: 48034000 132.449 -257.15 274.574 -257.15 657.67 55.2629 274.574 55.2629 -212.356 GPRESSURE: 48034000 262.086 -87.5304 343.622 -179.87 404.656 30.1516 259.809 101.972 -23.6082 PRESSAVG: 48034000 27.2011 -43.8445 28.7369 -43.8445 -50.0024 16.2681 28.7369 16.2681 -7.61523 GPRESSAVG: 48034000 28.848 -44.2936 26.8412 -43.1763 -50.0235 16.8659 27.913 14.6454 -8.75826 TIMING: 48034000 CPU: 86664.9, 0.00925045/step Wall: 86664.9, 0.00925045/step, 5.05177 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48034000 1834.3174 10330.4622 6892.9918 82.7025 -81364.9860 671.9194 0.0000 0.0000 24468.4922 -37084.1006 310.9488 -61552.5928 -36902.7915 310.1747 192.5881 214.3777 350675.8467 -10.1388 -9.9779 PRESSURE: 48034500 -242.502 -122.105 308.407 -122.105 -25.9534 -149.697 308.407 -149.697 597.205 GPRESSURE: 48034500 -149.261 13.064 199.274 -153.822 154.124 -22.4535 335.68 -251.295 448.455 PRESSAVG: 48034500 7.15983 -41.7472 -0.119195 -41.7472 -19.9726 -53.2425 -0.119195 -53.2425 23.8848 GPRESSAVG: 48034500 6.05952 -40.1112 1.5401 -43.0608 -19.3532 -52.4455 -2.53314 -53.8062 22.2203 TIMING: 48034500 CPU: 86669.5, 0.00926538/step Wall: 86669.5, 0.00926538/step, 5.05864 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48034500 1824.9695 10455.6965 6892.6588 91.3728 -81548.0519 727.3426 0.0000 0.0000 24476.2369 -37079.7749 311.0472 -61556.0118 -36899.8006 309.6695 109.5832 151.1060 349882.3020 3.6907 2.9755 LDB: ============= START OF LOAD BALANCING ============== 86672 LDB: ============== END OF LOAD BALANCING =============== 86672 LDB: =============== DONE WITH MIGRATION ================ 86672 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86672.3 LDB: Largest compute 3083 load 0.049516 is 15.1% of average load 0.328667 LDB: Average compute 0.011220 is 3.4% of average load 0.328667 LDB: TIME 86672.3 LOAD: AVG 0.328667 MAX 0.35317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86672.3 LOAD: AVG 0.328667 MAX 0.35317 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86672.3 LOAD: AVG 0.328667 MAX 0.346315 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86672.4 LDB: =============== DONE WITH MIGRATION ================ 86672.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48035000 WRITING COORDINATES TO RESTART FILE AT STEP 48035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48035000 -355.691 -28.7117 -51.8842 -28.7117 -559.031 105.68 -51.8842 105.68 -88.8518 GPRESSURE: 48035000 -450.746 -7.58991 19.4622 -132.95 -460.582 4.15588 -134.671 140.039 -107.348 PRESSAVG: 48035000 -36.6908 3.8509 77.9869 3.8509 -12.8282 -15.5787 77.9869 -15.5787 -1.72138 GPRESSAVG: 48035000 -36.8799 4.21952 78.5847 3.28202 -11.8189 -17.3362 78.898 -15.5832 -1.43434 TIMING: 48035000 CPU: 86674.2, 0.0093101/step Wall: 86674.2, 0.0093101/step, 5.08176 hours remaining, 3944.851562 MB of memory 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 1939.9875 10582.4160 6875.1638 96.8510 -81506.9971 634.4089 0.0000 0.0000 24405.1329 -36973.0371 310.1436 -61378.1699 -36797.5210 310.7861 -334.5248 -339.5585 350578.5954 -17.0801 -16.7110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48035000 PRESSURE: 48035500 66.7594 26.6176 158.775 26.6176 94.1777 221.951 158.775 221.951 403.155 GPRESSURE: 48035500 13.7725 51.1408 85.2243 171.331 96.0817 361.674 81.5597 158.877 520.264 PRESSAVG: 48035500 -0.302538 15.2681 -5.33974 15.2681 24.665 -74.8637 -5.33974 -74.8637 -5.93596 GPRESSAVG: 48035500 -2.67217 16.0228 -4.18986 15.685 23.3044 -73.1453 -5.75067 -76.63 -5.28579 TIMING: 48035500 CPU: 86678.8, 0.00923264/step Wall: 86678.8, 0.00923264/step, 5.0382 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48035500 1883.5626 10289.0219 6897.5060 80.6196 -81461.3415 749.5795 0.0000 0.0000 24339.6442 -37221.4078 309.3114 -61561.0519 -37041.9233 309.5278 188.0306 210.0393 350320.0347 6.1422 5.1155 PRESSURE: 48036000 -258.065 79.2943 246.231 79.2943 722.113 201.665 246.231 201.665 435.525 GPRESSURE: 48036000 -182.902 -97.1833 447.54 23.9547 579.698 325.087 55.5527 -104.228 518.809 PRESSAVG: 48036000 10.9727 -16.3204 30.6886 -16.3204 17.6075 -81.5877 30.6886 -81.5877 -2.27719 GPRESSAVG: 48036000 10.4706 -15.1488 32.1179 -15.7636 18.2564 -81.1584 32.5173 -82.0967 -3.26022 TIMING: 48036000 CPU: 86683.4, 0.00926103/step Wall: 86683.4, 0.00926103/step, 5.05241 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48036000 1872.4589 10527.6881 6839.4212 87.4967 -81753.6173 754.7902 0.0000 0.0000 24277.9055 -37393.8568 308.5268 -61671.7623 -37221.6422 309.4263 299.8579 305.2015 348472.1729 8.7677 8.4889 LDB: ============= START OF LOAD BALANCING ============== 86686.8 LDB: ============== END OF LOAD BALANCING =============== 86686.8 LDB: =============== DONE WITH MIGRATION ================ 86686.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86687.2 LDB: Largest compute 3084 load 0.046203 is 14.1% of average load 0.328506 LDB: Average compute 0.011240 is 3.4% of average load 0.328506 LDB: TIME 86687.2 LOAD: AVG 0.328506 MAX 0.356977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86687.2 LOAD: AVG 0.328506 MAX 0.356977 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86687.2 LOAD: AVG 0.328506 MAX 0.346126 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86687.2 LDB: =============== DONE WITH MIGRATION ================ 86687.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48036500 261.886 -132.86 172.414 -132.86 400.431 266.139 172.414 266.139 1005.27 GPRESSURE: 48036500 257.792 -90.933 210.461 -60.186 549.23 99.2776 233.954 165.105 912.36 PRESSAVG: 48036500 -55.8564 -17.0538 22.0691 -17.0538 32.7062 24.9823 22.0691 24.9823 14.6112 GPRESSAVG: 48036500 -56.4835 -18.0248 22.4664 -15.6802 31.7914 25.1957 20.6095 24.5126 13.684 TIMING: 48036500 CPU: 86688.1, 0.00927711/step Wall: 86688.1, 0.00927711/step, 5.05989 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48036500 1904.6767 10467.4036 6867.0100 88.9822 -81524.7986 797.4383 0.0000 0.0000 24354.8304 -37044.4574 309.5044 -61399.2878 -36867.9036 309.9613 555.8636 573.1274 349775.0419 -2.8463 -3.6694 PRESSURE: 48037000 449.332 -14.2409 -17.0723 -14.2409 -597.713 -231.253 -17.0723 -231.253 365.126 GPRESSURE: 48037000 488.636 16.3757 35.125 -32.6291 -443.901 -57.1708 -120.802 -165.678 174.704 PRESSAVG: 48037000 17.7301 -34.3897 56.5234 -34.3897 -9.19499 -40.804 56.5234 -40.804 -9.83576 GPRESSAVG: 48037000 18.9041 -32.2061 56.2896 -33.9818 -9.83394 -40.8848 56.9533 -39.9808 -8.89439 TIMING: 48037000 CPU: 86692.7, 0.00923237/step Wall: 86692.7, 0.00923237/step, 5.03421 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48037000 1879.2556 10418.7094 6887.2246 85.6031 -81473.2481 510.8366 0.0000 0.0000 24407.6058 -37284.0131 310.1750 -61691.6189 -37105.3175 309.5716 72.2482 73.1460 350053.4476 -0.4336 0.0586 PRESSURE: 48037500 301.814 -123.813 137.615 -123.813 621.316 -264.17 137.615 -264.17 371.879 GPRESSURE: 48037500 362.72 -0.455372 370.914 -80.8579 578.882 -288.749 -104.738 -228.249 371.402 PRESSAVG: 48037500 -84.9635 34.4523 -32.3499 34.4523 34.4795 4.63546 -32.3499 4.63546 -44.4073 GPRESSAVG: 48037500 -85.8535 35.9649 -31.0287 34.6209 33.8972 4.27815 -32.357 4.00579 -43.9726 TIMING: 48037500 CPU: 86697.3, 0.00922389/step Wall: 86697.3, 0.00922389/step, 5.0283 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48037500 1825.5417 10421.7042 6891.5676 89.1103 -81734.3751 893.3142 0.0000 0.0000 24264.3444 -37348.7927 308.3544 -61613.1371 -37168.2797 308.7062 431.6697 437.6683 351936.8975 -31.6304 -31.9763 LDB: ============= START OF LOAD BALANCING ============== 86701.6 LDB: ============== END OF LOAD BALANCING =============== 86701.6 LDB: =============== DONE WITH MIGRATION ================ 86701.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86701.9 LDB: Largest compute 3083 load 0.047629 is 14.5% of average load 0.328297 LDB: Average compute 0.011181 is 3.4% of average load 0.328297 LDB: TIME 86702 LOAD: AVG 0.328297 MAX 0.349005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86702 LOAD: AVG 0.328297 MAX 0.349005 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86702 LOAD: AVG 0.328297 MAX 0.345496 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86702 LDB: =============== DONE WITH MIGRATION ================ 86702 Info: useSync: 1 useProxySync: 0 PRESSURE: 48038000 66.8235 195.176 493.977 195.176 438.914 -295.469 493.977 -295.469 177.717 GPRESSURE: 48038000 37.8095 78.1901 570.133 208.663 483.068 -472.023 419.162 -139.157 229.735 PRESSAVG: 48038000 -47.6204 41.4388 -19.9175 41.4388 12.1612 29.3711 -19.9175 29.3711 -19.5518 GPRESSAVG: 48038000 -47.372 42.0112 -19.3032 41.7087 12.8969 29.8119 -19.9124 30.9233 -21.8003 TIMING: 48038000 CPU: 86701.9, 0.0092248/step Wall: 86701.9, 0.0092248/step, 5.02752 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48038000 1919.7400 10505.3466 6954.1174 90.1012 -81416.1958 635.7446 0.0000 0.0000 24420.1704 -36890.9756 310.3347 -61311.1460 -36722.0946 310.0068 227.8183 250.2044 350236.3225 -18.3370 -18.7585 PRESSURE: 48038500 -94.4916 242.356 -259.983 242.356 -258.051 272.177 -259.983 272.177 -509.535 GPRESSURE: 48038500 -93.6784 182.546 -236.952 184.656 -181.001 276.718 -462.4 251.569 -543.263 PRESSAVG: 48038500 -26.1489 70.6303 -33.6119 70.6303 32.7094 3.09384 -33.6119 3.09384 28.4516 GPRESSAVG: 48038500 -27.0051 70.4195 -36.3065 69.2395 35.0405 1.31878 -31.3145 3.92698 28.3816 TIMING: 48038500 CPU: 86706.5, 0.00925541/step Wall: 86706.5, 0.00925541/step, 5.04291 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48038500 1906.4400 10351.8892 6903.3165 93.4788 -81479.6800 637.1071 0.0000 0.0000 24320.5896 -37266.8587 309.0692 -61587.4484 -37092.7117 310.5873 -287.3592 -272.6473 349551.2655 11.6707 12.1390 PRESSURE: 48039000 -224.038 111.987 0.8817 111.987 -83.3879 170.055 0.8817 170.055 -210.173 GPRESSURE: 48039000 -165.502 307.515 -95.7509 -0.0469574 -69.6913 205.246 -7.38457 -39.2516 -219.433 PRESSAVG: 48039000 -70.5441 8.42165 12.3888 8.42165 61.6891 39.2112 12.3888 39.2112 -2.42225 GPRESSAVG: 48039000 -69.6124 10.8552 12.0978 10.8801 60.7069 38.9477 11.4448 37.3159 -2.08727 TIMING: 48039000 CPU: 86711.2, 0.00928677/step Wall: 86711.2, 0.00928677/step, 5.05871 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48039000 1958.2365 10266.4479 6890.6471 95.8732 -81422.3513 530.0999 0.0000 0.0000 24691.9497 -36989.0970 313.7885 -61681.0467 -36819.9508 310.7155 -172.5331 -151.5423 349315.5427 -3.7591 -3.6643 LDB: ============= START OF LOAD BALANCING ============== 86716.5 LDB: ============== END OF LOAD BALANCING =============== 86716.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86716.5 LDB: ============= START OF LOAD BALANCING ============== 86716.8 LDB: Largest compute 3083 load 0.046577 is 14.2% of average load 0.328281 LDB: Average compute 0.011257 is 3.4% of average load 0.328281 LDB: TIME 86716.8 LOAD: AVG 0.328281 MAX 0.355606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86716.8 LOAD: AVG 0.328281 MAX 0.355606 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86716.8 LOAD: AVG 0.328281 MAX 0.345455 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86716.8 LDB: =============== DONE WITH MIGRATION ================ 86716.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48039500 -269.123 -182.331 -298.474 -182.331 -321.218 305.514 -298.474 305.514 228.015 GPRESSURE: 48039500 -367.538 -213.377 -388.003 0.689856 -146.277 53.6609 -114.158 309.808 194.847 PRESSAVG: 48039500 0.684728 14.7184 -26.7943 14.7184 29.1474 -19.2534 -26.7943 -19.2534 27.7863 GPRESSAVG: 48039500 1.7414 14.4496 -27.1486 14.7452 27.1409 -19.8981 -26.226 -17.5944 25.8452 TIMING: 48039500 CPU: 86715.9, 0.00937502/step Wall: 86715.9, 0.00937502/step, 5.10548 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48039500 1985.6894 10457.8184 6875.5241 100.6902 -81292.7477 583.8804 0.0000 0.0000 24349.6318 -36939.5133 309.4383 -61289.1452 -36765.0342 311.4960 -120.7752 -106.3225 350065.8384 19.2061 18.2425 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 -70.9196 -110.324 -218.405 -110.324 -437.686 331.663 -218.405 331.663 -302.998 GPRESSURE: 48040000 -78.4638 -95.8014 -193.253 -103.667 -338.646 322.462 -83.8706 194.403 -387.456 PRESSAVG: 48040000 -37.6328 34.5051 26.8365 34.5051 75.7729 21.976 26.8365 21.976 9.91353 GPRESSAVG: 48040000 -37.8372 33.7972 25.4394 35.7217 75.201 21.8841 25.4649 21.3795 10.119 TIMING: 48040000 CPU: 86720.5, 0.00925377/step Wall: 86720.5, 0.00925377/step, 5.03816 hours remaining, 3944.851562 MB of memory 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 1929.3464 10429.2170 6919.1952 86.3277 -81124.7010 447.5956 0.0000 0.0000 24553.2071 -36759.8119 312.0254 -61313.0191 -36572.1540 311.2532 -270.5346 -268.1888 349928.8834 16.0179 15.8276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48040000 PRESSURE: 48040500 -707.672 -60.0165 375.038 -60.0165 -480.829 438.281 375.038 438.281 -579.09 GPRESSURE: 48040500 -684.773 -50.6809 301.374 -93.6214 -338.991 426.419 220.094 192.952 -669.081 PRESSAVG: 48040500 -15.1312 -0.0384317 -7.34873 -0.0384317 1.2742 58.9707 -7.34873 58.9707 -0.977493 GPRESSAVG: 48040500 -17.4399 0.886989 -7.47469 0.0345083 4.36851 58.5041 -6.69301 58.1379 -1.59182 TIMING: 48040500 CPU: 86725.1, 0.00925632/step Wall: 86725.1, 0.00925632/step, 5.03826 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48040500 1944.8893 10460.6277 6886.4255 93.1124 -81030.7528 369.4151 0.0000 0.0000 24434.1455 -36842.1373 310.5123 -61276.2828 -36653.6315 311.9625 -589.1970 -564.2815 351608.3751 -4.9448 -4.8877 LDB: ============= START OF LOAD BALANCING ============== 86731.3 LDB: ============== END OF LOAD BALANCING =============== 86731.3 LDB: =============== DONE WITH MIGRATION ================ 86731.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86731.6 LDB: Largest compute 3083 load 0.047578 is 14.4% of average load 0.329490 LDB: Average compute 0.011238 is 3.4% of average load 0.329490 LDB: TIME 86731.6 LOAD: AVG 0.32949 MAX 0.351612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86731.6 LOAD: AVG 0.32949 MAX 0.351612 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86731.6 LOAD: AVG 0.32949 MAX 0.347198 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86731.6 LDB: =============== DONE WITH MIGRATION ================ 86731.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48041000 563.767 -269.979 396.25 -269.979 656.293 -331.731 396.25 -331.731 29.3092 GPRESSURE: 48041000 638.865 -194.822 348.077 -455.484 621.615 -126.834 410.906 -376.181 74.4388 PRESSAVG: 48041000 -36.2536 26.1699 30.6492 26.1699 52.9636 30.0811 30.6492 30.0811 -19.8597 GPRESSAVG: 48041000 -36.292 25.3313 31.0948 26.3661 52.9091 30.6143 29.835 30.5035 -19.7346 TIMING: 48041000 CPU: 86729.7, 0.0092839/step Wall: 86729.7, 0.0092839/step, 5.05199 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48041000 1911.1051 10463.8470 6853.6851 99.9590 -81564.1728 845.0081 0.0000 0.0000 24317.9652 -37072.6032 309.0359 -61390.5685 -36895.1806 310.4409 416.4563 444.9729 350444.5052 -1.0499 -1.0392 PRESSURE: 48041500 -230.168 -112.97 -26.6368 -112.97 48.3343 80.1294 -26.6368 80.1294 553.257 GPRESSURE: 48041500 -246.67 -193.621 -16.9208 -93.4888 117.125 184.361 -87.0344 0.45107 548.117 PRESSAVG: 48041500 -43.9197 -2.4724 -33.148 -2.4724 32.4016 2.65876 -33.148 2.65876 -13.73 GPRESSAVG: 48041500 -43.8176 -3.90089 -33.7725 -6.37768 32.4296 2.39777 -31.7219 1.7641 -13.7059 TIMING: 48041500 CPU: 86734.4, 0.00931567/step Wall: 86734.4, 0.00931567/step, 5.06798 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48041500 1902.7869 10487.5025 6869.7443 87.7858 -81276.9055 448.7498 0.0000 0.0000 24482.6853 -36997.6511 311.1292 -61480.3364 -36827.8828 310.8292 123.8078 139.5239 349720.5199 -8.4160 -8.3646 PRESSURE: 48042000 -580.441 83.3026 -76.7059 83.3026 310.613 -43.9809 -76.7059 -43.9809 -94.297 GPRESSURE: 48042000 -530.921 11.0635 -115.92 -61.211 360.007 -103.349 -31.8799 -223.226 -96.8836 PRESSAVG: 48042000 -15.6348 -57.1583 -19.5982 -57.1583 -13.9442 39.6652 -19.5982 39.6652 -10.2657 GPRESSAVG: 48042000 -15.5714 -57.1591 -19.9324 -56.4716 -11.8519 39.4273 -19.1798 38.523 -10.4038 TIMING: 48042000 CPU: 86739, 0.00926929/step Wall: 86739, 0.0092693/step, 5.04147 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48042000 1909.4953 10432.8706 6858.8098 79.7408 -81136.3967 540.8078 0.0000 0.0000 24578.2841 -36736.3882 312.3440 -61314.6723 -36555.5512 310.1888 -121.3750 -89.2661 349850.4158 -13.2815 -12.6090 PRESSURE: 48042500 127.156 -291.406 67.1274 -291.406 140.542 134.56 67.1274 134.56 92.7468 GPRESSURE: 48042500 230.448 -190.101 88.1415 -367.734 75.9019 49.6931 11.9043 37.054 66.7713 PRESSAVG: 48042500 12.4602 -55.9597 -36.259 -55.9597 -2.80663 -37.3253 -36.259 -37.3253 2.70657 GPRESSAVG: 48042500 15.9157 -56.1202 -36.3922 -56.8092 -3.70319 -37.4074 -37.9985 -35.9649 1.93817 TIMING: 48042500 CPU: 86743.7, 0.00924129/step Wall: 86743.7, 0.00924129/step, 5.02495 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48042500 1937.2953 10388.8619 6887.0060 90.3756 -81227.5787 532.9392 0.0000 0.0000 24706.4504 -36684.6503 313.9728 -61391.1007 -36508.0493 312.1855 120.1481 124.3738 349021.0082 4.1200 4.7169 LDB: ============= START OF LOAD BALANCING ============== 86746.1 LDB: ============== END OF LOAD BALANCING =============== 86746.1 LDB: =============== DONE WITH MIGRATION ================ 86746.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86746.5 LDB: Largest compute 1084 load 0.043597 is 13.3% of average load 0.328347 LDB: Average compute 0.011246 is 3.4% of average load 0.328347 LDB: TIME 86746.5 LOAD: AVG 0.328347 MAX 0.352777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86746.5 LOAD: AVG 0.328347 MAX 0.352777 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86746.5 LOAD: AVG 0.328347 MAX 0.346133 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86746.5 LDB: =============== DONE WITH MIGRATION ================ 86746.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48043000 -192.959 261.621 249.819 261.621 453.877 -14.915 249.819 -14.915 -152.964 GPRESSURE: 48043000 -98.9641 398.315 314.062 165.474 414.023 -31.4406 215.115 27.3343 -142.248 PRESSAVG: 48043000 -6.30689 9.73123 -6.40619 9.73123 -36.6352 7.93766 -6.40619 7.93766 19.1581 GPRESSAVG: 48043000 -4.30153 8.35622 -7.35658 8.2771 -35.7018 8.22973 -5.20929 8.11677 19.422 TIMING: 48043000 CPU: 86748.3, 0.00928634/step Wall: 86748.3, 0.00928634/step, 5.04816 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48043000 1954.9477 10396.8104 6916.1357 82.2467 -81021.9497 515.6199 0.0000 0.0000 24312.5106 -36843.6788 308.9665 -61156.1894 -36671.6693 311.4090 35.9846 57.6038 351999.5198 -7.9280 -6.8604 PRESSURE: 48043500 564.088 99.0834 45.2462 99.0834 605.265 165.311 45.2462 165.311 -130.022 GPRESSURE: 48043500 521.634 -95.6702 54.4262 199.621 753.61 57.0168 205.622 168.364 -122.854 PRESSAVG: 48043500 -15.8943 -15.3167 -21.9609 -15.3167 -3.80944 22.8739 -21.9609 22.8739 19.8052 GPRESSAVG: 48043500 -15.6633 -15.1024 -23.0142 -13.5585 -3.15847 22.723 -21.0057 22.6662 18.0553 TIMING: 48043500 CPU: 86752.9, 0.00927252/step Wall: 86752.9, 0.00927252/step, 5.03936 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48043500 1842.1955 10610.2078 6904.0630 105.2216 -81552.2168 800.4292 0.0000 0.0000 24506.8283 -36783.2715 311.4360 -61290.0997 -36603.2788 311.3526 346.4438 384.1298 349423.5304 0.0338 -0.2555 PRESSURE: 48044000 -385.251 484.548 -183.937 484.548 -511.796 -61.8247 -183.937 -61.8247 -437.075 GPRESSURE: 48044000 -448.977 385.813 -210.636 529.688 -454.86 127.7 -324.755 -379.571 -414.39 PRESSAVG: 48044000 -61.9357 -70.8122 9.68628 -70.8122 56.4301 2.01654 9.68628 2.01654 -25.7338 GPRESSAVG: 48044000 -60.7511 -70.3841 8.64891 -72.2822 55.4191 -0.641253 8.52454 1.66832 -25.4647 TIMING: 48044000 CPU: 86757.6, 0.00929526/step Wall: 86757.6, 0.00929526/step, 5.05043 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48044000 1867.4203 10386.0477 6892.3267 93.9622 -81503.7957 641.3961 0.0000 0.0000 24374.1447 -37248.4979 309.7498 -61622.6426 -37068.3427 309.8412 -444.7073 -439.4091 350845.2960 -10.4131 -10.2656 LDB: ============= START OF LOAD BALANCING ============== 86761 LDB: ============== END OF LOAD BALANCING =============== 86761 LDB: =============== DONE WITH MIGRATION ================ 86761 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86761.3 LDB: Largest compute 3084 load 0.047553 is 14.4% of average load 0.329620 LDB: Average compute 0.011262 is 3.4% of average load 0.329620 LDB: TIME 86761.3 LOAD: AVG 0.32962 MAX 0.356086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86761.3 LOAD: AVG 0.32962 MAX 0.356086 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86761.3 LOAD: AVG 0.32962 MAX 0.346996 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86761.3 LDB: =============== DONE WITH MIGRATION ================ 86761.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48044500 -211.134 13.7322 -251.429 13.7322 348.231 -178.5 -251.429 -178.5 -128.838 GPRESSURE: 48044500 -144.676 81.6293 -177.999 -7.97655 274.792 -147.429 -384.923 -188.568 -66.4162 PRESSAVG: 48044500 -27.7238 16.1119 47.6799 16.1119 -33.0709 54.1251 47.6799 54.1251 -4.2977 GPRESSAVG: 48044500 -29.0824 16.6383 47.5454 14.3243 -34.0091 55.1057 47.9722 53.7943 -3.6027 TIMING: 48044500 CPU: 86762.2, 0.00929646/step Wall: 86762.2, 0.00929646/step, 5.04978 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48044500 1868.3118 10281.1110 6898.6307 90.3454 -81416.4566 529.5445 0.0000 0.0000 24234.0237 -37514.4895 307.9691 -61748.5131 -37347.4638 309.3007 2.7530 21.2334 349870.1451 -21.6975 -22.2314 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 -108.193 223.611 48.7616 223.611 -245.882 -67.3222 48.7616 -67.3222 286.072 GPRESSURE: 48045000 -199.095 89.3184 106.883 239.192 -114.982 -141.971 34.821 -18.6172 269.652 PRESSAVG: 48045000 29.5987 17.1803 21.4657 17.1803 45.5234 -2.23641 21.4657 -2.23641 8.7981 GPRESSAVG: 48045000 30.7823 17.8103 20.5854 18.5016 45.7001 -1.2501 20.3243 -1.8861 8.99189 TIMING: 48045000 CPU: 86766.9, 0.00930354/step Wall: 86766.9, 0.00930353/step, 5.05234 hours remaining, 3944.851562 MB of memory 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 1828.6181 10376.2790 6865.8073 88.4245 -81614.2649 493.9911 0.0000 0.0000 24411.5892 -37549.5557 310.2257 -61961.1449 -37350.6487 308.7291 -22.6678 -14.8082 349417.4658 27.9734 28.4914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48045000 PRESSURE: 48045500 -321.484 -259.369 259.974 -259.369 600.121 200.29 259.974 200.29 -718.524 GPRESSURE: 48045500 -402.18 -266.206 85.0571 -243.649 616.126 250.906 218.84 28.1135 -601.54 PRESSAVG: 48045500 -65.7543 10.1984 -0.105431 10.1984 56.7209 56.851 -0.105431 56.851 -1.24803 GPRESSAVG: 48045500 -67.6147 8.12758 -0.723515 8.97855 60.3747 59.5122 -0.107686 53.3728 -2.15667 TIMING: 48045500 CPU: 86771.5, 0.00931685/step Wall: 86771.5, 0.00931686/step, 5.05828 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48045500 1881.0262 10371.7063 6922.4270 90.8641 -81336.3141 425.3217 0.0000 0.0000 24148.9565 -37496.0123 306.8881 -61644.9688 -37325.2439 308.3445 -146.6287 -129.1980 349798.6476 -3.4272 -3.1322 LDB: ============= START OF LOAD BALANCING ============== 86775.9 LDB: ============== END OF LOAD BALANCING =============== 86775.9 LDB: =============== DONE WITH MIGRATION ================ 86775.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86776.2 LDB: Largest compute 238 load 0.045097 is 13.7% of average load 0.329574 LDB: Average compute 0.011256 is 3.4% of average load 0.329574 LDB: TIME 86776.2 LOAD: AVG 0.329574 MAX 0.358094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86776.2 LOAD: AVG 0.329574 MAX 0.358094 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86776.2 LOAD: AVG 0.329574 MAX 0.34747 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86776.2 LDB: =============== DONE WITH MIGRATION ================ 86776.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48046000 -330.579 -203.957 307.032 -203.957 -118.083 124.95 307.032 124.95 350.061 GPRESSURE: 48046000 -231.985 -14.9752 390.188 -332.515 -144.302 106.794 235.332 -52.816 368.512 PRESSAVG: 48046000 -117.043 -21.1106 1.91397 -21.1106 54.6469 13.1124 1.91397 13.1124 -6.17956 GPRESSAVG: 48046000 -115.156 -20.9077 2.65208 -22.8127 51.8842 12.3708 1.72575 12.8686 -6.67587 TIMING: 48046000 CPU: 86776.2, 0.00931493/step Wall: 86776.2, 0.00931493/step, 5.05594 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48046000 1876.4255 10506.0686 6867.4397 83.7684 -81040.6844 369.3782 0.0000 0.0000 24530.8577 -36806.7463 311.7413 -61337.6040 -36629.4941 309.5618 -32.8670 -2.5918 351411.0868 -22.8586 -23.3159 PRESSURE: 48046500 179.219 54.008 194.782 54.008 -49.9036 321.539 194.782 321.539 -104.328 GPRESSURE: 48046500 144.743 118.803 150.306 -15.2256 -117.284 303.614 145.262 274.138 62.4564 PRESSAVG: 48046500 13.7219 25.7419 74.5063 25.7419 73.7067 -21.2228 74.5063 -21.2228 4.6145 GPRESSAVG: 48046500 13.0244 23.3871 74.6558 25.291 74.4077 -21.6359 75.0439 -18.4449 3.85904 TIMING: 48046500 CPU: 86780.8, 0.00929231/step Wall: 86780.8, 0.00929231/step, 5.04237 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48046500 1989.6369 10456.6701 6864.4997 93.8851 -81252.5008 513.7335 0.0000 0.0000 24680.8520 -36653.2236 313.6475 -61334.0755 -36478.6501 311.9196 8.3292 29.9719 349955.6563 30.6810 30.4304 PRESSURE: 48047000 448.397 42.2704 -229.35 42.2704 511.103 -299.607 -229.35 -299.607 384.945 GPRESSURE: 48047000 451.482 -34.6406 -8.76582 114.653 593.387 -306.542 -370.817 -344.904 331.266 PRESSAVG: 48047000 -7.18492 16.7235 18.9634 16.7235 2.55144 -33.8423 18.9634 -33.8423 -12.2742 GPRESSAVG: 48047000 -6.56455 14.2171 19.6615 17.1105 2.01665 -33.244 19.892 -34.7711 -13.4118 TIMING: 48047000 CPU: 86785.5, 0.00927979/step Wall: 86785.5, 0.00927979/step, 5.03429 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48047000 1873.2977 10625.8159 6861.7273 89.4415 -81376.2485 598.1993 0.0000 0.0000 24629.0275 -36698.7393 312.9889 -61327.7668 -36512.2968 312.7921 448.1481 458.7118 349743.5310 -5.6359 -5.9866 LDB: ============= START OF LOAD BALANCING ============== 86790.7 LDB: ============== END OF LOAD BALANCING =============== 86790.7 LDB: =============== DONE WITH MIGRATION ================ 86790.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86791.1 LDB: Largest compute 3084 load 0.047881 is 14.5% of average load 0.329377 LDB: Average compute 0.011260 is 3.4% of average load 0.329377 LDB: TIME 86791.1 LOAD: AVG 0.329377 MAX 0.355747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86791.1 LOAD: AVG 0.329377 MAX 0.355747 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86791.1 LOAD: AVG 0.329377 MAX 0.346204 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86791.1 LDB: =============== DONE WITH MIGRATION ================ 86791.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48047500 61.2019 -120.521 436.904 -120.521 -403.268 -69.362 436.904 -69.362 112.848 GPRESSURE: 48047500 4.95199 -67.1188 346.383 -44.5008 -386.596 -95.3006 349.395 -115.109 257.083 PRESSAVG: 48047500 29.5555 15.8435 15.3799 15.8435 13.5981 -9.85945 15.3799 -9.85945 3.39471 GPRESSAVG: 48047500 27.7826 18.1296 13.0237 15.3974 12.5465 -9.44826 15.5182 -9.34154 5.9788 TIMING: 48047500 CPU: 86790.1, 0.00928372/step Wall: 86790.1, 0.00928372/step, 5.03513 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48047500 1890.1360 10428.7165 6866.3838 93.9392 -81296.7925 573.8206 0.0000 0.0000 24635.1385 -36808.6578 313.0665 -61443.7963 -36629.8383 311.4914 -76.4060 -41.5204 350289.9769 15.5161 15.4360 PRESSURE: 48048000 -504.353 191.513 202.479 191.513 -617.827 -261.903 202.479 -261.903 166.125 GPRESSURE: 48048000 -330.474 162.54 226.191 44.1656 -551.946 -200.706 141.482 -297.107 9.37513 PRESSAVG: 48048000 4.46358 -16.2458 73.0536 -16.2458 7.16814 -74.3679 73.0536 -74.3679 15.3602 GPRESSAVG: 48048000 4.55356 -18.0518 75.0964 -15.7353 7.93421 -74.1359 72.113 -77.5754 12.7613 TIMING: 48048000 CPU: 86794.8, 0.00930191/step Wall: 86794.8, 0.00930191/step, 5.0437 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48048000 1887.4080 10352.8281 6856.4138 88.3242 -80957.4328 370.9331 0.0000 0.0000 24594.9054 -36806.6202 312.5553 -61401.5256 -36617.1555 310.6949 -318.6850 -291.0149 351129.2641 8.9973 8.4164 PRESSURE: 48048500 197.818 -8.64032 147.831 -8.64032 73.2304 -65.6019 147.831 -65.6019 -29.4956 GPRESSURE: 48048500 408.124 45.0432 132.433 -1.41273 -60.2479 -99.9731 104.922 147.015 -56.9698 PRESSAVG: 48048500 -15.8332 -57.5939 33.5523 -57.5939 -7.85239 -24.4343 33.5523 -24.4343 -1.14298 GPRESSAVG: 48048500 -17.9038 -58.7139 33.2168 -57.4788 -6.10016 -24.0104 33.4007 -22.0492 -0.64872 TIMING: 48048500 CPU: 86799.4, 0.00925258/step Wall: 86799.4, 0.00925258/step, 5.01567 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48048500 1940.3670 10386.5845 6893.1275 103.5146 -81426.0976 766.9037 0.0000 0.0000 24562.6609 -36772.9394 312.1455 -61335.6003 -36595.1119 310.9522 80.5175 96.9689 349994.4937 -8.2762 -8.2176 LDB: ============= START OF LOAD BALANCING ============== 86805.6 LDB: ============== END OF LOAD BALANCING =============== 86805.6 LDB: =============== DONE WITH MIGRATION ================ 86805.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86806 LDB: Largest compute 3083 load 0.045854 is 13.9% of average load 0.329287 LDB: Average compute 0.011212 is 3.4% of average load 0.329287 LDB: TIME 86806 LOAD: AVG 0.329287 MAX 0.358305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86806 LOAD: AVG 0.329287 MAX 0.358305 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86806 LOAD: AVG 0.329287 MAX 0.346596 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86806 LDB: =============== DONE WITH MIGRATION ================ 86806 Info: useSync: 1 useProxySync: 0 PRESSURE: 48049000 298.33 -191.227 -5.92077 -191.227 623.708 -44.2689 -5.92077 -44.2689 -296.947 GPRESSURE: 48049000 360.668 -167.511 -146.214 -394.621 610.316 -89.5713 39.7886 -188.394 -328.987 PRESSAVG: 48049000 41.4939 1.35149 -91.1906 1.35149 -15.619 -53.8344 -91.1906 -53.8344 2.00227 GPRESSAVG: 48049000 40.1515 -1.01426 -91.1668 1.19193 -15.8868 -53.1662 -93.1952 -54.7267 1.04793 TIMING: 48049000 CPU: 86804.1, 0.00929927/step Wall: 86804.1, 0.00929927/step, 5.03969 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48049000 1857.0013 10288.0589 6952.8871 82.5797 -81134.2081 590.8968 0.0000 0.0000 24393.6199 -36969.1644 309.9973 -61362.7843 -36788.9392 310.9151 208.3638 213.9993 350599.1981 9.2924 8.4375 PRESSURE: 48049500 -52.8573 -138.923 -112.07 -138.923 69.349 25.2209 -112.07 25.2209 -99.4667 GPRESSURE: 48049500 60.1675 -18.997 -92.1041 -117.846 82.7834 -2.11706 -79.4436 37.0833 -112.922 PRESSAVG: 48049500 53.9249 -44.5141 -34.1278 -44.5141 -35.3648 -42.0378 -34.1278 -42.0378 -8.74571 GPRESSAVG: 48049500 52.7694 -43.6128 -34.5194 -45.1274 -34.5076 -42.3835 -35.0932 -41.4012 -9.52199 TIMING: 48049500 CPU: 86808.7, 0.00926497/step Wall: 86808.7, 0.00926497/step, 5.01981 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48049500 1894.4466 10528.2260 6942.6366 92.7257 -81443.2952 566.5246 0.0000 0.0000 24372.5694 -37046.1664 309.7298 -61418.7358 -36871.5600 308.9159 -27.6583 10.0097 348621.8293 3.2715 2.9132 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 722.733 -241.168 -28.8233 -241.168 37.7114 213.076 -28.8233 213.076 -245.108 GPRESSURE: 48050000 855.004 -222.991 74.4509 -45.9348 -64.8791 291.67 126.511 7.7173 -217.759 PRESSAVG: 48050000 66.7942 -34.2457 -16.2881 -34.2457 -56.5779 -65.293 -16.2881 -65.293 -0.653954 GPRESSAVG: 48050000 68.6186 -33.512 -16.5821 -33.9355 -56.8459 -66.2843 -15.5665 -66.1213 -1.87131 TIMING: 48050000 CPU: 86813.3, 0.00926906/step Wall: 86813.3, 0.00926906/step, 5.02074 hours remaining, 3944.851562 MB of memory 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 1910.9481 10467.5047 6944.6048 95.9571 -81626.8554 765.0486 0.0000 0.0000 24630.0636 -36812.7284 313.0021 -61442.7920 -36635.7576 311.1151 171.7787 190.7885 351344.0031 3.1875 3.3004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48050000 PRESSURE: 48050500 -373.418 -268.925 210.527 -268.925 -432.645 54.3642 210.527 54.3642 -509.832 GPRESSURE: 48050500 -457.075 -210.747 160.971 -196.508 -264.945 81.4999 274.44 79.9566 -557.19 PRESSAVG: 48050500 9.85938 40.4411 -3.4112 40.4411 1.18316 -11.4518 -3.4112 -11.4518 4.63282 GPRESSAVG: 48050500 8.84883 39.5277 -2.68127 39.4575 2.77844 -11.3446 -2.67717 -12.5841 3.45191 TIMING: 48050500 CPU: 86818, 0.00925754/step Wall: 86818, 0.00925754/step, 5.01321 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48050500 1909.0933 10463.6112 6904.4549 82.9210 -81549.7479 592.2643 0.0000 0.0000 24183.0788 -37414.3246 307.3217 -61597.4034 -37242.0384 310.2514 -438.6317 -426.4032 350684.2313 5.2251 5.0264 LDB: ============= START OF LOAD BALANCING ============== 86820.4 LDB: ============== END OF LOAD BALANCING =============== 86820.4 LDB: =============== DONE WITH MIGRATION ================ 86820.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86820.8 LDB: Largest compute 3084 load 0.045936 is 13.9% of average load 0.330177 LDB: Average compute 0.011240 is 3.4% of average load 0.330177 LDB: TIME 86820.8 LOAD: AVG 0.330177 MAX 0.350123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86820.8 LOAD: AVG 0.330177 MAX 0.350123 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86820.8 LOAD: AVG 0.330177 MAX 0.34797 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86820.8 LDB: =============== DONE WITH MIGRATION ================ 86820.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48051000 158.997 108.087 37.4954 108.087 -419.358 -490.921 37.4954 -490.921 52.2469 GPRESSURE: 48051000 242.977 185.074 -8.14071 207.722 -385.376 -432.219 -62.0792 -422.341 37.7423 PRESSAVG: 48051000 41.88 -4.40281 12.6774 -4.40281 -7.25974 -26.0909 12.6774 -26.0909 -45.1551 GPRESSAVG: 48051000 41.5828 -4.95227 12.4453 -2.94025 -7.93077 -23.9421 13.162 -27.6795 -44.0608 TIMING: 48051000 CPU: 86822.6, 0.00927571/step Wall: 86822.6, 0.00927571/step, 5.02177 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48051000 1955.6219 10532.5163 6909.5621 89.9043 -81461.4186 588.7046 0.0000 0.0000 24425.8620 -36959.2473 310.4070 -61385.1093 -36774.2787 310.0407 -69.3712 -34.8858 349220.2328 -3.5116 -3.4696 PRESSURE: 48051500 732.391 -18.2156 222.088 -18.2156 103.747 -121.864 222.088 -121.864 22.2422 GPRESSURE: 48051500 728.765 -140.784 238.093 66.826 183.97 -74.6557 27.6631 -64.9571 17.4146 PRESSAVG: 48051500 9.6588 -14.4125 -41.1203 -14.4125 36.1788 -34.9003 -41.1203 -34.9003 8.30238 GPRESSAVG: 48051500 9.82405 -14.4544 -42.5064 -12.5014 36.4053 -33.7438 -39.5347 -35.0133 9.54142 TIMING: 48051500 CPU: 86827.2, 0.00926337/step Wall: 86827.2, 0.00926336/step, 5.0138 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48051500 1956.6677 10571.6144 6884.5565 90.9161 -81498.2729 615.2520 0.0000 0.0000 24428.8953 -36950.3709 310.4456 -61379.2662 -36769.4898 311.2228 286.1265 310.0501 349803.4217 18.0467 18.5903 PRESSURE: 48052000 734.073 72.3189 261.793 72.3189 -53.3951 48.4662 261.793 48.4662 -187.244 GPRESSURE: 48052000 605.064 91.62 285.989 -120.25 -51.4318 -7.82616 259.489 -86.5889 -31.7481 PRESSAVG: 48052000 -15.4683 16.7644 32.3132 16.7644 -1.40883 -2.91755 32.3132 -2.91755 26.8443 GPRESSAVG: 48052000 -15.1265 15.031 34.9638 16.1267 0.40735 -5.53342 29.9108 -1.45042 26.4247 TIMING: 48052000 CPU: 86831.8, 0.00923672/step Wall: 86831.8, 0.00923672/step, 4.99809 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48052000 1918.8332 10425.8085 6893.7532 98.6360 -81327.6379 543.9192 0.0000 0.0000 24413.4187 -37033.2691 310.2489 -61446.6878 -36863.0841 310.7073 164.4779 173.9615 348897.5692 3.3224 3.9019 LDB: ============= START OF LOAD BALANCING ============== 86835.2 LDB: ============== END OF LOAD BALANCING =============== 86835.2 LDB: =============== DONE WITH MIGRATION ================ 86835.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86835.6 LDB: Largest compute 1084 load 0.046988 is 14.3% of average load 0.329002 LDB: Average compute 0.011254 is 3.4% of average load 0.329002 LDB: TIME 86835.6 LOAD: AVG 0.329002 MAX 0.354192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86835.6 LOAD: AVG 0.329002 MAX 0.354192 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86835.6 LOAD: AVG 0.329002 MAX 0.346646 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86835.6 LDB: =============== DONE WITH MIGRATION ================ 86835.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48052500 56.2894 -552.939 131.786 -552.939 74.3657 -200.33 131.786 -200.33 -253.137 GPRESSURE: 48052500 131.573 -429.483 -59.5513 -482.089 53.8203 -175.522 426.475 -203.599 -282.308 PRESSAVG: 48052500 5.75209 27.2622 39.8114 27.2622 -13.1596 -91.9955 39.8114 -91.9955 -2.70979 GPRESSAVG: 48052500 6.23432 26.6041 39.7252 27.6507 -13.8095 -91.8142 40.923 -91.2462 -2.29599 TIMING: 48052500 CPU: 86836.5, 0.00925019/step Wall: 86836.5, 0.00925019/step, 5.00409 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48052500 1901.1770 10474.7336 6839.2068 98.0810 -81385.7015 552.0813 0.0000 0.0000 24388.1609 -37132.2609 309.9279 -61520.4218 -36953.3500 309.3776 -40.8274 -32.3049 351557.0757 -3.3724 -3.2904 PRESSURE: 48053000 530.056 -152.274 -41.1281 -152.274 -255.049 125.2 -41.1281 125.2 106.755 GPRESSURE: 48053000 595.303 -145.759 -30.2623 -114.171 -136.504 166.023 -96.7072 11.1438 -1.24984 PRESSAVG: 48053000 -12.4804 37.3394 85.5752 37.3394 16.4976 -73.5351 85.5752 -73.5351 15.5592 GPRESSAVG: 48053000 -12.5005 35.985 83.8163 38.0047 17.3994 -73.8156 84.71 -74.8739 15.8989 TIMING: 48053000 CPU: 86841.1, 0.00922221/step Wall: 86841.1, 0.00922221/step, 4.98768 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48053000 1915.9658 10531.8406 6905.2134 98.4587 -81360.4040 555.4218 0.0000 0.0000 24618.9006 -36734.6032 312.8602 -61353.5038 -36564.0358 310.6121 127.2539 152.5162 349574.2614 6.5255 6.9326 PRESSURE: 48053500 161.134 -288.511 -62.6886 -288.511 -345.671 88.5854 -62.6886 88.5854 21.8599 GPRESSURE: 48053500 302.474 -229.641 -233.772 -151.955 -418.542 86.2797 -169.862 -31.2585 3.44539 PRESSAVG: 48053500 -10.13 -14.0603 23.1547 -14.0603 -1.43348 1.07766 23.1547 1.07766 2.90865 GPRESSAVG: 48053500 -6.6996 -15.2611 23.4537 -13.282 -1.23001 -0.3526 22.1546 1.487 2.92492 TIMING: 48053500 CPU: 86845.7, 0.0092874/step Wall: 86845.7, 0.0092874/step, 5.02165 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48053500 1935.4515 10501.7941 6840.9141 91.4962 -81157.5046 490.6054 0.0000 0.0000 24621.1116 -36676.1316 312.8883 -61297.2432 -36494.5832 312.6176 -54.2258 -37.5409 350025.4184 -2.8849 -1.6682 LDB: ============= START OF LOAD BALANCING ============== 86850 LDB: ============== END OF LOAD BALANCING =============== 86850 LDB: =============== DONE WITH MIGRATION ================ 86850 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86850.4 LDB: Largest compute 3083 load 0.046415 is 14.1% of average load 0.328564 LDB: Average compute 0.011238 is 3.4% of average load 0.328564 LDB: TIME 86850.4 LOAD: AVG 0.328564 MAX 0.354224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86850.4 LOAD: AVG 0.328564 MAX 0.354224 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86850.4 LOAD: AVG 0.328564 MAX 0.346166 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86850.4 LDB: =============== DONE WITH MIGRATION ================ 86850.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48054000 645.292 -81.4901 -39.3771 -81.4901 454.644 118.875 -39.3771 118.875 216.374 GPRESSURE: 48054000 644.756 -185.267 52.5826 -101.256 528.775 174.184 -166.885 -3.95976 164.649 PRESSAVG: 48054000 -24.6372 -43.7482 29.5538 -43.7482 13.575 -54.2266 29.5538 -54.2266 -4.73316 GPRESSAVG: 48054000 -24.9848 -41.962 30.3414 -45.1458 13.5313 -51.6778 28.4163 -52.0523 -3.93389 TIMING: 48054000 CPU: 86850.3, 0.00920291/step Wall: 86850.3, 0.00920291/step, 4.97468 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48054000 1881.9991 10387.1250 6860.1364 93.3115 -81527.4350 897.8036 0.0000 0.0000 24494.5299 -36912.5295 311.2797 -61407.0593 -36738.7860 311.2456 438.7700 446.0600 349872.4416 -5.2651 -5.1291 PRESSURE: 48054500 -101.104 218.95 372.333 218.95 68.0977 97.7025 372.333 97.7025 167.126 GPRESSURE: 48054500 -61.7141 206.236 561.586 189.229 23.1493 142.986 372.757 -19.2497 199.825 PRESSAVG: 48054500 21.0147 7.98276 39.9326 7.98276 4.77819 -18.5248 39.9326 -18.5248 12.7102 GPRESSAVG: 48054500 20.7543 6.50158 40.2441 8.72253 3.99342 -19.1171 40.0735 -19.2411 11.8919 TIMING: 48054500 CPU: 86854.9, 0.0092277/step Wall: 86854.9, 0.0092277/step, 4.9868 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48054500 1907.3382 10383.6954 6897.7580 107.4442 -81242.8143 665.5770 0.0000 0.0000 24494.9831 -36786.0184 311.2854 -61281.0016 -36615.4601 310.5502 44.7066 53.7535 350603.1097 12.8344 12.2132 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 -249.715 312.024 268.937 312.024 -53.7307 194.989 268.937 194.989 -280.855 GPRESSURE: 48055000 -201.49 292.152 131.312 143.018 -3.69856 327.03 255.512 72.4677 -327.407 PRESSAVG: 48055000 41.9706 -11.4458 67.3104 -11.4458 6.34639 47.2747 67.3104 47.2747 16.1096 GPRESSAVG: 48055000 41.4232 -10.8862 66.8396 -11.597 8.06891 48.6646 69.0832 47.256 15.9949 TIMING: 48055000 CPU: 86859.6, 0.0092841/step Wall: 86859.6, 0.0092841/step, 5.01599 hours remaining, 3944.851562 MB of memory 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 1956.1873 10666.4570 6799.9991 82.2811 -81552.2660 703.4177 0.0000 0.0000 24495.9672 -36847.9566 311.2979 -61343.9238 -36675.3372 311.4684 -194.7669 -177.5318 351449.1485 21.4755 21.8290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48055000 LDB: ============= START OF LOAD BALANCING ============== 86864.8 LDB: ============== END OF LOAD BALANCING =============== 86864.8 LDB: =============== DONE WITH MIGRATION ================ 86864.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86865.2 LDB: Largest compute 3084 load 0.047519 is 14.4% of average load 0.329656 LDB: Average compute 0.011240 is 3.4% of average load 0.329656 LDB: TIME 86865.2 LOAD: AVG 0.329656 MAX 0.358028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86865.2 LOAD: AVG 0.329656 MAX 0.358028 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86865.2 LOAD: AVG 0.329656 MAX 0.347578 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86865.2 LDB: =============== DONE WITH MIGRATION ================ 86865.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48055500 -187.269 -29.6611 -45.4356 -29.6611 80.6424 246.181 -45.4356 246.181 119.873 GPRESSURE: 48055500 -87.9052 137.765 66.397 -89.0447 22.7823 305.437 144.05 84.6035 166.042 PRESSAVG: 48055500 5.59662 22.6971 64.7208 22.6971 -2.80826 -20.6528 64.7208 -20.6528 -3.91984 GPRESSAVG: 48055500 7.03146 22.8499 66.8054 24.58 -2.82224 -21.224 65.3235 -23.3763 -3.14382 TIMING: 48055500 CPU: 86864.2, 0.00927/step Wall: 86864.2, 0.00927/step, 5.00709 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48055500 1915.5363 10345.1864 6819.6736 92.2692 -81638.3536 828.9150 0.0000 0.0000 24457.2340 -37179.5392 310.8057 -61636.7732 -36995.2587 311.5543 4.4157 33.6397 349732.3186 -0.3772 0.3551 PRESSURE: 48056000 -80.2816 207.067 208.627 207.067 -211.054 -361.55 208.627 -361.55 -408.344 GPRESSURE: 48056000 -96.4458 182.548 254.293 85.8802 -347.898 -278.365 75.7217 -216.145 -179.357 PRESSAVG: 48056000 0.432029 33.6653 1.33179 33.6653 -22.053 -40.6657 1.33179 -40.6657 -11.6307 GPRESSAVG: 48056000 0.707628 32.28 -0.733867 33.3587 -23.9038 -42.5226 3.64764 -40.4031 -8.89579 TIMING: 48056000 CPU: 86868.9, 0.0092739/step Wall: 86868.9, 0.0092739/step, 5.0079 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48056000 1879.8302 10361.1981 6869.5692 91.9564 -81509.8171 577.2958 0.0000 0.0000 24439.7363 -37290.2311 310.5833 -61729.9674 -37110.7628 310.2376 -233.2268 -207.9004 349914.4036 -11.0839 -10.6973 PRESSURE: 48056500 -450.846 -281.746 -112.284 -281.746 -484.604 273.857 -112.284 273.857 -366.637 GPRESSURE: 48056500 -237.968 -103.413 -24.1357 -194.568 -504.117 247.55 -234.186 209.793 -455.128 PRESSAVG: 48056500 -20.7425 -59.3718 -81.2847 -59.3718 41.6653 -35.5108 -81.2847 -35.5108 -2.23629 GPRESSAVG: 48056500 -22.2737 -59.96 -80.1023 -58.8089 39.1738 -34.6617 -83.253 -36.807 -2.52284 TIMING: 48056500 CPU: 86873.5, 0.00931327/step Wall: 86873.5, 0.00931327/step, 5.02787 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48056500 1907.2872 10451.2012 6864.8341 97.2904 -81428.0278 648.0607 0.0000 0.0000 24413.6291 -37045.7251 310.2516 -61459.3542 -36875.0161 309.2701 -434.0289 -399.0711 351291.9232 6.2288 4.7924 LDB: ============= START OF LOAD BALANCING ============== 86879.7 LDB: ============== END OF LOAD BALANCING =============== 86879.7 LDB: =============== DONE WITH MIGRATION ================ 86879.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86880 LDB: Largest compute 1084 load 0.045542 is 13.8% of average load 0.329399 LDB: Average compute 0.011245 is 3.4% of average load 0.329399 LDB: TIME 86880 LOAD: AVG 0.329399 MAX 0.356402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86880 LOAD: AVG 0.329399 MAX 0.356402 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86880 LOAD: AVG 0.329399 MAX 0.347004 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86880.1 LDB: =============== DONE WITH MIGRATION ================ 86880.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48057000 -156.454 29.7337 171.923 29.7337 -110.922 -82.0507 171.923 -82.0507 178.892 GPRESSURE: 48057000 36.6491 57.4779 219.639 58.4751 -80.7633 -41.5535 191.477 -86.759 29.6661 PRESSAVG: 48057000 5.78253 -30.6864 -23.723 -30.6864 14.7788 2.8697 -23.723 2.8697 -41.2784 GPRESSAVG: 48057000 5.20568 -30.7005 -25.5766 -30.3682 12.3721 3.43295 -23.017 3.46758 -41.8847 TIMING: 48057000 CPU: 86878.2, 0.00929135/step Wall: 86878.2, 0.00929135/step, 5.01475 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48057000 1918.6022 10423.1695 6890.0557 92.7232 -81419.0501 554.0461 0.0000 0.0000 24293.8144 -37246.6389 308.7290 -61540.4533 -37068.8242 309.7837 -29.4946 -4.8160 349559.1514 -6.9057 -8.1023 PRESSURE: 48057500 -483.024 -115.248 276.244 -115.248 -531.004 -357.284 276.244 -357.284 171.198 GPRESSURE: 48057500 -484.468 -149.914 134.787 -96.2228 -451.211 -356.708 316.249 -425.288 165.846 PRESSAVG: 48057500 38.959 -2.86817 -66.2218 -2.86817 14.5594 -22.9774 -66.2218 -22.9774 16.394 GPRESSAVG: 48057500 38.8195 -3.74058 -63.3389 -2.8578 13.3426 -22.4157 -65.6879 -23.8893 16.5991 TIMING: 48057500 CPU: 86882.8, 0.00936882/step Wall: 86882.8, 0.00936882/step, 5.05526 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48057500 1964.9065 10400.1740 6919.7734 95.7475 -81687.0784 763.9206 0.0000 0.0000 24496.1689 -37046.3874 311.3005 -61542.5563 -36856.2589 310.1001 -280.9433 -256.6109 350765.7249 23.3041 22.9204 PRESSURE: 48058000 -319.205 29.7524 -10.9197 29.7524 -250.991 -135.357 -10.9197 -135.357 -405.929 GPRESSURE: 48058000 -319.344 126.409 -27.9181 -57.4603 -254.011 -204.241 29.0229 -316.834 -382.812 PRESSAVG: 48058000 33.4525 2.86505 10.6761 2.86505 -23.7757 -41.1736 10.6761 -41.1736 7.26018 GPRESSAVG: 48058000 33.9876 3.65 8.94124 1.69416 -24.6574 -42.0741 10.8357 -40.6197 6.3529 TIMING: 48058000 CPU: 86887.5, 0.00930924/step Wall: 86887.5, 0.00930924/step, 5.02182 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48058000 1971.2263 10464.2594 6916.9563 93.9344 -81522.6560 728.9299 0.0000 0.0000 24343.5580 -37003.7917 309.3611 -61347.3497 -36828.2198 310.6839 -325.3746 -318.7222 350683.5737 5.6456 5.2277 PRESSURE: 48058500 308.734 -461.69 285.095 -461.69 369.07 105.113 285.095 105.113 -184.157 GPRESSURE: 48058500 389.896 -454.24 155.091 -534.829 366.15 237.913 178.718 55.3033 -163.912 PRESSAVG: 48058500 21.4866 -22.0896 -20.89 -22.0896 -19.4585 -3.00666 -20.89 -3.00666 -1.50328 GPRESSAVG: 48058500 21.343 -23.1262 -23.2575 -22.3627 -17.5474 -1.73228 -21.3212 -1.9774 -2.23603 TIMING: 48058500 CPU: 86892.1, 0.00929295/step Wall: 86892.1, 0.00929295/step, 5.01174 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48058500 1918.6971 10374.7313 6915.4029 96.1212 -81652.5596 920.2482 0.0000 0.0000 24100.9448 -37326.4141 306.2779 -61427.3589 -37146.3442 309.1367 164.5489 197.3780 351573.5165 0.1749 0.5198 LDB: ============= START OF LOAD BALANCING ============== 86894.6 LDB: ============== END OF LOAD BALANCING =============== 86894.6 LDB: =============== DONE WITH MIGRATION ================ 86894.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86895 LDB: Largest compute 3083 load 0.045501 is 13.9% of average load 0.327837 LDB: Average compute 0.011198 is 3.4% of average load 0.327837 LDB: TIME 86895 LOAD: AVG 0.327837 MAX 0.35881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86895 LOAD: AVG 0.327837 MAX 0.35881 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86895 LOAD: AVG 0.327837 MAX 0.345325 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86895 LDB: =============== DONE WITH MIGRATION ================ 86895 Info: useSync: 1 useProxySync: 0 PRESSURE: 48059000 -109.711 77.9326 65.3749 77.9326 92.543 32.7694 65.3749 32.7694 157.42 GPRESSURE: 48059000 -177.752 10.5781 73.4055 21.073 80.3222 42.7341 -113.956 -2.91484 286.36 PRESSAVG: 48059000 21.6641 -1.38527 23.9511 -1.38527 -82.8125 18.342 23.9511 18.342 2.20104 GPRESSAVG: 48059000 22.5279 -2.33516 23.9741 -0.805609 -83.1206 18.6175 22.7317 19.4008 2.5418 TIMING: 48059000 CPU: 86896.8, 0.00926826/step Wall: 86896.8, 0.00926826/step, 4.99714 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48059000 1888.2629 10485.1544 6867.8755 87.4033 -81599.3925 656.1995 0.0000 0.0000 24203.8316 -37410.6653 307.5854 -61614.4969 -37245.6613 308.2920 46.7506 62.9767 350366.5254 -19.6491 -19.3503 PRESSURE: 48059500 -783.81 92.8863 -73.9314 92.8863 -3.38308 333.836 -73.9314 333.836 -575.644 GPRESSURE: 48059500 -726.114 -12.4439 -110.966 -14.9088 -29.9237 369.227 -123.925 185.981 -510.462 PRESSAVG: 48059500 -7.23756 24.4672 13.8417 24.4672 31.2162 -85.6922 13.8417 -85.6922 35.9804 GPRESSAVG: 48059500 -7.94469 24.3072 14.5558 25.7493 29.2818 -85.3464 13.1136 -85.5798 37.4287 TIMING: 48059500 CPU: 86901.4, 0.00922931/step Wall: 86901.4, 0.00922931/step, 4.97485 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48059500 1929.6628 10339.6427 6920.1761 87.8047 -81857.0883 675.3873 0.0000 0.0000 24600.5853 -37303.8295 312.6274 -61904.4147 -37125.5011 308.9407 -454.2790 -422.1663 350281.8857 19.9863 19.5886 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 -447.402 75.5938 66.3958 75.5938 -293.047 -253.787 66.3958 -253.787 -62.5066 GPRESSURE: 48060000 -287.752 143.886 9.55393 9.04817 -403.783 -163.42 88.6394 -284.36 -58.7261 PRESSAVG: 48060000 -15.2017 56.1659 -27.022 56.1659 53.6343 -14.9136 -27.022 -14.9136 10.1307 GPRESSAVG: 48060000 -16.0259 54.5754 -27.5419 55.8168 54.7111 -15.4905 -28.1141 -15.2498 10.2368 TIMING: 48060000 CPU: 86906, 0.00926329/step Wall: 86906, 0.00926329/step, 4.99189 hours remaining, 3944.851562 MB of memory 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 1952.4073 10446.2690 6938.8437 81.8227 -81330.4986 616.1547 0.0000 0.0000 24418.3015 -36876.6997 310.3110 -61295.0012 -36696.1025 310.1799 -267.6520 -250.0871 350594.0108 16.1878 16.3073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48060000 LDB: ============= START OF LOAD BALANCING ============== 86909.4 LDB: ============== END OF LOAD BALANCING =============== 86909.4 LDB: =============== DONE WITH MIGRATION ================ 86909.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86909.8 LDB: Largest compute 3083 load 0.048557 is 14.7% of average load 0.329207 LDB: Average compute 0.011211 is 3.4% of average load 0.329207 LDB: TIME 86909.8 LOAD: AVG 0.329207 MAX 0.357798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86909.8 LOAD: AVG 0.329207 MAX 0.357798 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86909.8 LOAD: AVG 0.329207 MAX 0.347097 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86909.8 LDB: =============== DONE WITH MIGRATION ================ 86909.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48060500 -68.7737 -77.825 402.074 -77.825 -212.751 271.105 402.074 271.105 134.234 GPRESSURE: 48060500 -46.7513 -177.219 191.412 146.355 -305.443 199.903 287.31 194.728 202.686 PRESSAVG: 48060500 15.2965 32.2661 43.9742 32.2661 33.5823 17.3412 43.9742 17.3412 4.67634 GPRESSAVG: 48060500 14.9885 31.9946 44.7772 32.7896 32.2546 16.3115 43.677 19.3139 5.08589 TIMING: 48060500 CPU: 86910.7, 0.00932002/step Wall: 86910.7, 0.00932002/step, 5.02116 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48060500 1962.8544 10513.1373 6905.6355 88.7265 -81306.6726 639.6742 0.0000 0.0000 24579.0515 -36617.5933 312.3538 -61196.6448 -36436.1309 311.8165 -49.0969 -49.8361 351519.5267 17.8517 17.4430 PRESSURE: 48061000 -407.868 -231.604 -13.788 -231.604 -96.0051 260.647 -13.788 260.647 -304.13 GPRESSURE: 48061000 -280.992 -247.128 8.76317 -230.132 -168.62 117.267 87.8215 215.785 -268.741 PRESSAVG: 48061000 29.4522 21.9596 72.7897 21.9596 -74.6098 -17.114 72.7897 -17.114 13.9181 GPRESSAVG: 48061000 31.0413 22.1357 75.2192 21.9122 -76.5711 -16.5926 74.3942 -16.4444 12.6185 TIMING: 48061000 CPU: 86915.3, 0.00929202/step Wall: 86915.3, 0.00929202/step, 5.00478 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48061000 1914.7400 10586.8729 6909.7053 85.8958 -81557.4576 703.2600 0.0000 0.0000 24495.1191 -36861.8643 311.2872 -61356.9834 -36685.5942 311.9635 -269.3343 -239.4512 352045.6231 -10.4132 -10.9704 PRESSURE: 48061500 -257.061 166.383 180.979 166.383 -157.663 -236.326 180.979 -236.326 455.57 GPRESSURE: 48061500 -258.855 -118.963 214.542 404.453 -205.864 -324.528 152.359 -121.377 518.182 PRESSAVG: 48061500 13.711 -28.7624 -10.55 -28.7624 -21.6637 -7.89261 -10.55 -7.89261 32.4721 GPRESSAVG: 48061500 12.1766 -30.346 -10.6495 -28.3039 -20.8493 -7.24424 -10.8356 -6.99757 32.0377 TIMING: 48061500 CPU: 86919.9, 0.00924023/step Wall: 86919.9, 0.00924023/step, 4.97561 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48061500 1854.9891 10465.3268 6906.2365 98.6069 -81350.5614 549.2132 0.0000 0.0000 24564.0937 -36912.0952 312.1637 -61476.1889 -36726.2690 310.5222 13.6154 17.8211 352242.7531 8.1731 7.7884 LDB: ============= START OF LOAD BALANCING ============== 86924.2 LDB: ============== END OF LOAD BALANCING =============== 86924.2 LDB: =============== DONE WITH MIGRATION ================ 86924.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86924.6 LDB: Largest compute 3084 load 0.047170 is 14.4% of average load 0.328372 LDB: Average compute 0.011197 is 3.4% of average load 0.328372 LDB: TIME 86924.6 LOAD: AVG 0.328372 MAX 0.353253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86924.6 LOAD: AVG 0.328372 MAX 0.353253 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86924.6 LOAD: AVG 0.328372 MAX 0.346207 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86924.6 LDB: =============== DONE WITH MIGRATION ================ 86924.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48062000 -228.22 -119.534 -54.9692 -119.534 -0.830221 -8.38952 -54.9692 -8.38952 -89.767 GPRESSURE: 48062000 -146.331 -232.645 -94.1068 -64.4215 -102.015 -35.5479 -146.903 -20.199 -39.613 PRESSAVG: 48062000 1.51913 -18.7655 -79.4299 -18.7655 27.2803 26.5613 -79.4299 26.5613 -9.36317 GPRESSAVG: 48062000 -0.361572 -18.6869 -78.3651 -19.8062 25.6606 24.7721 -77.9214 25.5698 -8.5334 TIMING: 48062000 CPU: 86924.6, 0.0092103/step Wall: 86924.6, 0.00921029/step, 4.95821 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48062000 1877.1958 10452.9914 6950.5201 92.6449 -81599.5694 724.5658 0.0000 0.0000 24500.3775 -37001.2740 311.3540 -61501.6515 -36817.9054 310.5103 -106.2722 -95.9863 352094.7728 6.4787 5.5885 PRESSURE: 48062500 -193.691 -247.134 -208.811 -247.134 -253.778 -67.5367 -208.811 -67.5367 -236.494 GPRESSURE: 48062500 -211.096 -350.259 -371.778 -218.209 -208.799 -220.187 -86.9331 -263.153 -164.901 PRESSAVG: 48062500 -54.9316 -37.0251 6.39145 -37.0251 24.8453 13.8487 6.39145 13.8487 -8.87581 GPRESSAVG: 48062500 -54.5169 -37.6995 5.92754 -37.9546 27.2402 13.7183 6.83366 15.5214 -9.47418 TIMING: 48062500 CPU: 86929.2, 0.00919889/step Wall: 86929.2, 0.00919889/step, 4.95079 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48062500 1895.5414 10422.9202 6896.7875 101.4212 -81819.9275 879.2604 0.0000 0.0000 24420.6170 -37203.3799 310.3404 -61623.9969 -37021.8021 309.3095 -227.9879 -194.9321 350449.7070 -12.9874 -12.2503 PRESSURE: 48063000 494.592 236.473 -277.781 236.473 468.999 -15.3832 -277.781 -15.3832 397.69 GPRESSURE: 48063000 598.452 45.5642 -250.416 449.491 381.277 -51.9442 -170.269 -119.914 409.561 PRESSAVG: 48063000 -10.5887 -51.7243 8.90254 -51.7243 34.7082 42.4036 8.90254 42.4036 4.74968 GPRESSAVG: 48063000 -11.9959 -52.8768 11.0097 -51.8127 32.1524 43.3634 9.38593 41.554 6.14336 TIMING: 48063000 CPU: 86933.8, 0.00923303/step Wall: 86933.8, 0.00923303/step, 4.96788 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48063000 1881.5749 10541.0207 6931.6524 91.0314 -81993.1587 1079.6409 0.0000 0.0000 24416.0892 -37052.1492 310.2828 -61468.2384 -36879.9101 310.2029 453.7602 463.0967 349732.8543 9.6231 8.7666 LDB: ============= START OF LOAD BALANCING ============== 86939 LDB: ============== END OF LOAD BALANCING =============== 86939 LDB: =============== DONE WITH MIGRATION ================ 86939 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86939.4 LDB: Largest compute 3084 load 0.045026 is 13.7% of average load 0.329357 LDB: Average compute 0.011231 is 3.4% of average load 0.329357 LDB: TIME 86939.4 LOAD: AVG 0.329357 MAX 0.361015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86939.4 LOAD: AVG 0.329357 MAX 0.361015 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86939.4 LOAD: AVG 0.329357 MAX 0.347157 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86939.4 LDB: =============== DONE WITH MIGRATION ================ 86939.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48063500 65.0796 -121.69 40.3864 -121.69 -262.159 282.223 40.3864 282.223 -222.138 GPRESSURE: 48063500 60.9452 54.1105 121.952 -169.252 -195.128 238.64 181.03 131.179 -120.598 PRESSAVG: 48063500 13.7736 14.58 -16.4399 14.58 16.6438 24.2436 -16.4399 24.2436 -6.07417 GPRESSAVG: 48063500 11.9343 15.037 -16.1536 15.24 16.2886 25.0249 -16.5518 22.9723 -5.12854 TIMING: 48063500 CPU: 86938.4, 0.00924959/step Wall: 86938.4, 0.00924959/step, 4.97551 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48063500 1893.4763 10553.3509 6952.5082 89.8093 -81481.9754 607.2420 0.0000 0.0000 24372.9643 -37012.6244 309.7348 -61385.5887 -36841.3586 309.9873 -139.7391 -84.9270 350942.7925 8.1144 7.6981 PRESSURE: 48064000 -315.581 63.4462 -158.869 63.4462 -14.065 -204.579 -158.869 -204.579 -136.665 GPRESSURE: 48064000 -235.504 -124.87 5.23164 96.4343 -114.438 -123.573 -266.001 -42.5071 -77.7434 PRESSAVG: 48064000 -10.1982 6.19434 32.9153 6.19434 -32.4914 -23.1235 32.9153 -23.1235 13.9399 GPRESSAVG: 48064000 -8.52626 5.15439 32.4326 5.34348 -33.2178 -23.4214 32.6943 -23.9436 14.4899 TIMING: 48064000 CPU: 86943, 0.00926019/step Wall: 86943, 0.00926019/step, 4.97993 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48064000 1890.9551 10493.7663 6971.8201 90.0109 -81555.7946 655.0012 0.0000 0.0000 24433.0523 -37021.1888 310.4984 -61454.2411 -36838.2777 310.5060 -155.4373 -142.5616 352462.5169 -9.5832 -9.0847 PRESSURE: 48064500 -355.944 256.354 -144.027 256.354 54.6874 332.948 -144.027 332.948 -80.039 GPRESSURE: 48064500 -142.406 115.322 -20.0134 190.535 -29.8277 245.852 -25.666 296.621 -125.824 PRESSAVG: 48064500 29.6621 -1.71297 -26.1311 -1.71297 -25.2285 -2.44633 -26.1311 -2.44633 34.343 GPRESSAVG: 48064500 29.8755 -0.840652 -26.0923 -1.90351 -25.7389 -1.24245 -23.4919 -3.90154 34.4594 TIMING: 48064500 CPU: 86947.7, 0.00927456/step Wall: 86947.7, 0.00927456/step, 4.98637 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48064500 1940.9120 10366.7896 6906.0041 94.6704 -81619.6279 841.8456 0.0000 0.0000 24464.4442 -37004.9621 310.8973 -61469.4063 -36833.8079 310.3805 -127.0986 -99.3525 351529.2526 12.9256 12.8653 LDB: ============= START OF LOAD BALANCING ============== 86953.8 LDB: ============== END OF LOAD BALANCING =============== 86953.8 LDB: =============== DONE WITH MIGRATION ================ 86953.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86954.2 LDB: Largest compute 3083 load 0.043291 is 13.1% of average load 0.329744 LDB: Average compute 0.011243 is 3.4% of average load 0.329744 LDB: TIME 86954.2 LOAD: AVG 0.329744 MAX 0.35655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86954.2 LOAD: AVG 0.329744 MAX 0.35655 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86954.2 LOAD: AVG 0.329744 MAX 0.347564 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86954.2 LDB: =============== DONE WITH MIGRATION ================ 86954.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48065000 WRITING COORDINATES TO RESTART FILE AT STEP 48065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48065000 347.264 28.788 -225.398 28.788 554.232 -390.805 -225.398 -390.805 371.722 GPRESSURE: 48065000 412.302 -14.9799 -135.109 99.0045 596.277 -370.046 -279.296 -489.035 353.374 PRESSAVG: 48065000 -90.0945 8.62459 -53.7574 8.62459 101.746 26.3257 -53.7574 26.3257 -15.4292 GPRESSAVG: 48065000 -92.2232 6.21276 -53.944 9.54726 101.177 27.9876 -53.8821 27.1731 -15.7339 TIMING: 48065000 CPU: 86952.3, 0.00934431/step Wall: 86952.3, 0.00934431/step, 5.02256 hours remaining, 3944.851562 MB of memory 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 1813.9677 10320.2376 6959.0716 79.5906 -81447.6989 728.4410 0.0000 0.0000 24119.4185 -37426.9717 306.5127 -61546.3902 -37249.2089 310.2340 424.4060 453.9843 350144.7507 -1.2591 -2.2602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48065000 PRESSURE: 48065500 116.544 340.1 -41.3424 340.1 -117.789 404.527 -41.3424 404.527 74.378 GPRESSURE: 48065500 38.5932 251.928 41.5747 318.37 -36.5103 202.843 160.055 373.682 47.76 PRESSAVG: 48065500 -38.5456 -16.614 -46.2659 -16.614 6.46134 9.02561 -46.2659 9.02561 5.23899 GPRESSAVG: 48065500 -39.5305 -16.2968 -47.4019 -19.7918 7.37458 9.16777 -45.559 8.11887 4.83074 TIMING: 48065500 CPU: 86957, 0.00924312/step Wall: 86957, 0.00924312/step, 4.96689 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48065500 1916.0186 10349.9290 6868.7560 88.3696 -81580.3013 837.3313 0.0000 0.0000 24417.3392 -37102.5575 310.2987 -61519.8967 -36927.9008 309.2634 24.3777 16.6143 351973.7757 -8.9484 -9.1084 PRESSURE: 48066000 -283.219 248.265 -135.548 248.265 -402.74 418.234 -135.548 418.234 479.005 GPRESSURE: 48066000 -370.139 374.147 -109.614 -49.3656 -240.174 300.939 -125.029 343.622 516.489 PRESSAVG: 48066000 16.6181 38.1006 -20.4658 38.1006 -47.2762 -61.3805 -20.4658 -61.3805 -0.687412 GPRESSAVG: 48066000 17.1825 37.926 -18.8031 38.0971 -48.9106 -62.822 -21.0327 -61.9917 -0.812074 TIMING: 48066000 CPU: 86961.6, 0.00928811/step Wall: 86961.6, 0.00928811/step, 4.98978 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48066000 1923.9673 10628.8586 6888.2198 92.1302 -81322.6296 656.2698 0.0000 0.0000 24217.1961 -36915.9877 307.7553 -61133.1838 -36740.6226 310.0777 -68.9849 -31.2747 351156.6160 -10.4485 -10.8467 PRESSURE: 48066500 -137.481 133.097 -233.608 133.097 28.7137 -54.9047 -233.608 -54.9047 439.569 GPRESSURE: 48066500 -35.6144 119.72 -125.24 142.582 194.294 59.4093 -181.741 -45.4352 228.858 PRESSAVG: 48066500 -44.059 35.3518 18.4518 35.3518 38.9944 9.72906 18.4518 9.72906 -3.26373 GPRESSAVG: 48066500 -42.7523 33.7286 17.4827 39.1882 40.3171 11.0015 18.092 10.3016 -3.09695 TIMING: 48066500 CPU: 86966.2, 0.00927029/step Wall: 86966.2, 0.00927029/step, 4.97892 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48066500 1911.2148 10430.9217 6885.7653 82.9514 -81311.8065 487.1303 0.0000 0.0000 24256.5870 -37257.2361 308.2559 -61513.8231 -37072.0156 309.6318 110.2670 129.1793 350902.0813 -2.7761 -1.8441 LDB: ============= START OF LOAD BALANCING ============== 86968.7 LDB: ============== END OF LOAD BALANCING =============== 86968.7 LDB: =============== DONE WITH MIGRATION ================ 86968.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86969.1 LDB: Largest compute 3084 load 0.047329 is 14.4% of average load 0.328649 LDB: Average compute 0.011191 is 3.4% of average load 0.328649 LDB: TIME 86969.1 LOAD: AVG 0.328649 MAX 0.352043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86969.1 LOAD: AVG 0.328649 MAX 0.352043 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86969.1 LOAD: AVG 0.328649 MAX 0.346036 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86969.1 LDB: =============== DONE WITH MIGRATION ================ 86969.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48067000 -677.413 -337.235 414.173 -337.235 294.253 -189.55 414.173 -189.55 -331.364 GPRESSURE: 48067000 -628.019 -347.847 375.423 -329.038 280.807 -120.644 534.003 -403.327 -331.615 PRESSAVG: 48067000 -51.8149 -8.65728 -12.0687 -8.65728 -3.21793 61.0253 -12.0687 61.0253 6.39953 GPRESSAVG: 48067000 -51.4202 -10.0008 -11.2961 -9.05132 -1.24099 60.1172 -13.9857 63.587 6.13839 TIMING: 48067000 CPU: 86970.9, 0.00931675/step Wall: 86970.9, 0.00931675/step, 5.00258 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48067000 1999.1544 10423.5284 6894.4326 87.8523 -81627.5866 667.1729 0.0000 0.0000 24435.4287 -37120.0173 310.5286 -61555.4460 -36943.7770 310.1715 -238.1748 -226.2754 349957.6204 -16.2111 -15.5076 PRESSURE: 48067500 -64.8802 -18.0818 137.211 -18.0818 290.925 -65.1821 137.211 -65.1821 -319.425 GPRESSURE: 48067500 43.332 -75.4485 112.328 -107.857 209.628 25.4203 34.2604 -2.83874 -369.107 PRESSAVG: 48067500 -28.3697 51.9549 -62.4052 51.9549 51.6115 -21.3969 -62.4052 -21.3969 12.8433 GPRESSAVG: 48067500 -27.9581 53.3678 -60.241 49.9095 52.0846 -19.4833 -63.6247 -22.1436 12.5407 TIMING: 48067500 CPU: 86975.6, 0.00933907/step Wall: 86975.6, 0.00933907/step, 5.01326 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48067500 1888.8330 10457.8324 6946.6456 82.8424 -81293.8178 477.1290 0.0000 0.0000 24336.5595 -37103.9758 309.2722 -61440.5353 -36931.6024 310.4572 -31.1267 -38.7154 349605.2817 12.0284 12.2224 PRESSURE: 48068000 157.767 -30.542 44.0056 -30.542 155.91 304.764 44.0056 304.764 531.929 GPRESSURE: 48068000 204.371 199.875 274.41 -166.823 166.75 207.6 5.10325 245.442 565.173 PRESSAVG: 48068000 63.4241 31.3941 -24.7161 31.3941 26.5623 -7.58383 -24.7161 -7.58383 -4.11987 GPRESSAVG: 48068000 62.4619 30.1945 -24.8725 32.8497 26.4284 -8.61418 -24.6831 -7.90714 -4.72277 TIMING: 48068000 CPU: 86980.2, 0.00937969/step Wall: 86980.2, 0.00937969/step, 5.03377 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48068000 1912.6449 10317.0111 6882.7219 96.0101 -81205.4080 532.4185 0.0000 0.0000 24144.1503 -37320.4512 306.8270 -61464.6015 -37147.1892 310.3171 281.8686 312.0977 350438.1447 28.6222 28.0558 LDB: ============= START OF LOAD BALANCING ============== 86983.6 LDB: ============== END OF LOAD BALANCING =============== 86983.6 LDB: =============== DONE WITH MIGRATION ================ 86983.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86984 LDB: Largest compute 3083 load 0.044871 is 13.7% of average load 0.327808 LDB: Average compute 0.011203 is 3.4% of average load 0.327808 LDB: TIME 86984 LOAD: AVG 0.327808 MAX 0.352085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86984 LOAD: AVG 0.327808 MAX 0.352085 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86984 LOAD: AVG 0.327808 MAX 0.345444 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86984 LDB: =============== DONE WITH MIGRATION ================ 86984 Info: useSync: 1 useProxySync: 0 PRESSURE: 48068500 -31.0785 389.77 -219.944 389.77 226.343 101.668 -219.944 101.668 232.162 GPRESSURE: 48068500 131.159 333.343 -287.467 291.668 49.1544 171.985 -291.059 112.353 322.816 PRESSAVG: 48068500 -26.4226 52.6113 -61.4793 52.6113 22.8709 36.5477 -61.4793 36.5477 7.16082 GPRESSAVG: 48068500 -25.1214 51.8763 -62.2299 52.6674 22.8341 36.5396 -62.0652 35.8995 7.56509 TIMING: 48068500 CPU: 86984.9, 0.00925806/step Wall: 86984.9, 0.00925806/step, 4.96721 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48068500 1936.4363 10372.3223 6853.2349 74.0155 -81325.0350 529.9738 0.0000 0.0000 24188.5216 -37370.5306 307.3909 -61559.0522 -37204.9108 308.5215 142.4753 167.7096 349744.2717 1.2031 1.7593 PRESSURE: 48069000 -717.509 229.06 27.6652 229.06 -317.947 -446.427 27.6652 -446.427 -370.406 GPRESSURE: 48069000 -603.605 86.2382 95.005 324.313 -299.166 -459.066 72.0285 -250.849 -439.491 PRESSAVG: 48069000 -58.1518 16.8113 -79.6491 16.8113 55.4411 2.77105 -79.6491 2.77105 -25.4712 GPRESSAVG: 48069000 -58.9233 20.3672 -80.9912 15.8476 55.374 2.42549 -79.305 2.06835 -24.2671 TIMING: 48069000 CPU: 86989.5, 0.0092715/step Wall: 86989.5, 0.0092715/step, 4.97313 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48069000 1838.1401 10347.1432 6885.1018 88.2869 -80971.4379 278.7480 0.0000 0.0000 24129.2393 -37404.7784 306.6375 -61534.0177 -37235.3841 308.2830 -468.6208 -447.4206 351801.4536 -9.3940 -9.2721 PRESSURE: 48069500 414.944 -154.07 62.1454 -154.07 -257.393 -112.547 62.1454 -112.547 -403.613 GPRESSURE: 48069500 343.657 58.9986 37.5437 -359.741 -224.493 -67.5874 -10.0474 -83.9381 -408.418 PRESSAVG: 48069500 1.63656 52.943 -43.3397 52.943 39.5018 38.829 -43.3397 38.829 -16.4971 GPRESSAVG: 48069500 0.725917 52.3135 -41.7118 52.9534 41.8993 38.7005 -44.015 39.0499 -16.9807 TIMING: 48069500 CPU: 86994.1, 0.00926698/step Wall: 86994.1, 0.00926698/step, 4.96942 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48069500 1941.6597 10363.1540 6867.4354 92.4448 -81463.3654 513.8282 0.0000 0.0000 24238.0108 -37446.8326 308.0198 -61684.8434 -37277.6881 308.0513 -82.0208 -96.4177 349568.7933 8.2137 8.5482 LDB: ============= START OF LOAD BALANCING ============== 86998.5 LDB: ============== END OF LOAD BALANCING =============== 86998.5 LDB: =============== DONE WITH MIGRATION ================ 86998.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86998.9 LDB: Largest compute 1084 load 0.046264 is 14.1% of average load 0.329282 LDB: Average compute 0.011252 is 3.4% of average load 0.329282 LDB: TIME 86998.9 LOAD: AVG 0.329282 MAX 0.355797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 86998.9 LOAD: AVG 0.329282 MAX 0.355797 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 86998.9 LOAD: AVG 0.329282 MAX 0.34638 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 86998.9 LDB: =============== DONE WITH MIGRATION ================ 86998.9 Info: useSync: 1 useProxySync: 0 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 244.511 -219.953 19.304 -219.953 -105.289 196.478 19.304 196.478 63.7508 GPRESSURE: 48070000 187.605 -192.161 85.8363 -118.61 49.5036 153.21 10.7594 262.497 32.4437 PRESSAVG: 48070000 -70.7596 -5.62677 -58.8457 -5.62677 95.2921 -9.94037 -58.8457 -9.94037 -4.59701 GPRESSAVG: 48070000 -70.7322 -8.39851 -58.0415 -6.90315 93.648 -9.24961 -60.8816 -10.9196 -4.7002 TIMING: 48070000 CPU: 86998.8, 0.0093738/step Wall: 86998.8, 0.0093738/step, 5.0254 hours remaining, 3944.851562 MB of memory 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 1923.1675 10339.3987 6867.9131 98.1559 -81791.0674 941.7121 0.0000 0.0000 24307.5811 -37313.1390 308.9039 -61620.7200 -37128.1893 308.9881 67.6575 89.8508 350251.1490 6.6452 6.0719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48070000 PRESSURE: 48070500 195.112 -244.601 74.4782 -244.601 37.0885 -28.5931 74.4782 -28.5931 66.3727 GPRESSURE: 48070500 330.233 -258.307 33.4941 -341.973 70.2356 -64.677 105.858 171.465 -65.5352 PRESSAVG: 48070500 39.34 -18.4539 21.2173 -18.4539 26.8652 -22.2377 21.2173 -22.2377 12.4658 GPRESSAVG: 48070500 39.054 -16.5875 20.3314 -16.8635 27.1358 -23.0298 20.5467 -20.5339 13.2256 TIMING: 48070500 CPU: 87003.5, 0.00931891/step Wall: 87003.5, 0.00931891/step, 4.99468 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48070500 1886.8019 10567.0133 6929.0328 100.0316 -81718.0168 691.4483 0.0000 0.0000 24202.7261 -37340.9628 307.5714 -61543.6889 -37177.3691 308.9855 99.5244 111.6443 350616.9177 26.2237 26.4718 PRESSURE: 48071000 90.062 -61.1408 -80.71 -61.1408 88.9694 -133.772 -80.71 -133.772 376.823 GPRESSURE: 48071000 31.8814 -97.1284 11.3166 -79.997 204.581 -472.125 -103.653 187.066 423.807 PRESSAVG: 48071000 -32.5254 -9.79419 -37.9817 -9.79419 15.3849 22.6612 -37.9817 22.6612 -4.18803 GPRESSAVG: 48071000 -32.7691 -6.77414 -35.5223 -11.2554 15.4816 21.4896 -39.7966 21.1471 -4.36051 TIMING: 48071000 CPU: 87008.1, 0.00927137/step Wall: 87008.1, 0.00927137/step, 4.96791 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48071000 1916.2711 10541.2624 6910.3044 86.9282 -81469.6815 761.5094 0.0000 0.0000 24226.5985 -37026.8075 307.8748 -61253.4060 -36851.3946 310.4651 185.2847 220.0898 350979.7049 -7.1095 -7.2160 LDB: ============= START OF LOAD BALANCING ============== 87013.4 LDB: ============== END OF LOAD BALANCING =============== 87013.4 LDB: =============== DONE WITH MIGRATION ================ 87013.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87013.7 LDB: Largest compute 1084 load 0.044990 is 13.7% of average load 0.328876 LDB: Average compute 0.011217 is 3.4% of average load 0.328876 LDB: TIME 87013.7 LOAD: AVG 0.328876 MAX 0.352333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87013.7 LOAD: AVG 0.328876 MAX 0.352333 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87013.8 LOAD: AVG 0.328876 MAX 0.346419 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87013.8 LDB: =============== DONE WITH MIGRATION ================ 87013.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48071500 378.72 277.763 -75.4319 277.763 117.76 -24.8572 -75.4319 -24.8572 -173.852 GPRESSURE: 48071500 362.96 133.166 -36.6282 198.218 142.343 -111.806 -45.4966 19.3072 -111.186 PRESSAVG: 48071500 -57.6384 7.02679 -12.1967 7.02679 -28.3787 26.5943 -12.1967 26.5943 -10.5203 GPRESSAVG: 48071500 -56.1501 5.55838 -14.3373 7.91886 -27.4071 27.206 -11.0468 28.2862 -11.3966 TIMING: 48071500 CPU: 87012.8, 0.00929571/step Wall: 87012.8, 0.00929572/step, 4.97966 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48071500 1892.8277 10396.7691 6864.8978 86.3071 -81284.0124 559.7544 0.0000 0.0000 24510.3422 -36973.1141 311.4806 -61483.4563 -36789.4361 310.3767 107.5428 131.3723 351639.3571 -32.1792 -31.6513 PRESSURE: 48072000 -522.495 18.7928 -122.348 18.7928 185.941 1.18106 -122.348 1.18106 238.529 GPRESSURE: 48072000 -486.854 49.8771 -129.574 -64.5407 185.779 212.704 -192.845 148.52 275.458 PRESSAVG: 48072000 -13.4638 44.2153 -108.176 44.2153 23.9087 2.57702 -108.176 2.57702 -34.7089 GPRESSAVG: 48072000 -12.6672 43.3477 -107.018 42.0433 24.0697 2.52821 -110.132 1.07739 -33.7455 TIMING: 48072000 CPU: 87017.4, 0.0092028/step Wall: 87017.4, 0.0092028/step, 4.92861 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48072000 1958.9365 10462.7350 6896.5728 85.8904 -81170.2326 462.2259 0.0000 0.0000 24515.9862 -36787.8857 311.5523 -61303.8720 -36620.9938 310.4511 -32.6747 -8.5389 351877.9023 -8.0880 -7.4477 PRESSURE: 48072500 521.313 147.369 605.385 147.369 754.141 -129.994 605.385 -129.994 -268.997 GPRESSURE: 48072500 510.21 234.003 647.35 182.784 663.005 -53.173 532.917 -5.48342 -146.621 PRESSAVG: 48072500 -16.2052 -21.8903 -30.4842 -21.8903 55.8908 14.6313 -30.4842 14.6313 21.8635 GPRESSAVG: 48072500 -14.9571 -20.8361 -29.6035 -21.9225 55.7501 13.452 -31.7468 14.5404 19.5701 TIMING: 48072500 CPU: 87022, 0.00928658/step Wall: 87022, 0.00928658/step, 4.97219 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48072500 1883.9670 10411.2609 6914.5774 96.7731 -81534.0246 687.9753 0.0000 0.0000 24555.6933 -36983.7776 312.0569 -61539.4710 -36805.7378 311.1601 335.4855 342.1980 350582.0352 20.5164 20.1210 LDB: ============= START OF LOAD BALANCING ============== 87028.2 LDB: ============== END OF LOAD BALANCING =============== 87028.2 LDB: =============== DONE WITH MIGRATION ================ 87028.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87028.6 LDB: Largest compute 3083 load 0.045176 is 13.7% of average load 0.329454 LDB: Average compute 0.011254 is 3.4% of average load 0.329454 LDB: TIME 87028.6 LOAD: AVG 0.329454 MAX 0.352218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87028.6 LOAD: AVG 0.329454 MAX 0.352218 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87028.6 LOAD: AVG 0.329454 MAX 0.346921 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87028.6 LDB: =============== DONE WITH MIGRATION ================ 87028.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48073000 -268.11 -273.581 274.007 -273.581 -543.697 108.694 274.007 108.694 -276.089 GPRESSURE: 48073000 -247.48 -253.919 349.998 -48.061 -479.757 -7.51478 218.59 232.635 -261.644 PRESSAVG: 48073000 -58.265 -57.9197 37.478 -57.9197 113.061 31.8222 37.478 31.8222 0.94508 GPRESSAVG: 48073000 -56.7273 -58.6098 37.2064 -58.3896 112.078 31.5362 38.5088 32.4582 0.587403 TIMING: 48073000 CPU: 87026.7, 0.00929263/step Wall: 87026.7, 0.00929263/step, 4.97414 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48073000 1855.2308 10429.3544 6856.2048 90.3588 -81463.4515 553.7466 0.0000 0.0000 24558.0526 -37120.5036 312.0869 -61678.5561 -36941.4610 311.4567 -362.6323 -329.6267 350191.6919 18.5802 18.6461 PRESSURE: 48073500 -114.629 -205.077 -276.007 -205.077 42.2446 1.47794 -276.007 1.47794 -47.4768 GPRESSURE: 48073500 -13.2523 -139.807 -190.56 -200.815 -56.1899 68.7635 -284.12 135.692 21.9178 PRESSAVG: 48073500 -4.02862 32.0296 -10.568 32.0296 -19.685 2.84996 -10.568 2.84996 17.5999 GPRESSAVG: 48073500 -3.70181 31.249 -10.9467 32.0415 -19.5069 3.86711 -12.1832 -1.27101 20.1432 TIMING: 48073500 CPU: 87031.3, 0.00923155/step Wall: 87031.3, 0.00923155/step, 4.94016 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48073500 1877.0419 10384.3506 6906.3108 91.0690 -81261.0999 577.2919 0.0000 0.0000 24339.5079 -37085.5277 309.3096 -61425.0356 -36911.2841 310.0950 -39.9537 -15.8415 351199.9127 -2.0379 -1.0218 PRESSURE: 48074000 243.285 -42.4929 7.5217 -42.4929 321.423 147.008 7.5217 147.008 39.2744 GPRESSURE: 48074000 312.897 0.8832 -88.3497 -39.1119 199.493 239.845 26.5317 -45.639 137.503 PRESSAVG: 48074000 11.0313 -11.0061 12.2679 -11.0061 -19.7161 35.7102 12.2679 35.7102 5.70734 GPRESSAVG: 48074000 11.0716 -10.3082 13.0938 -12.0455 -18.717 34.7448 11.8336 35.4155 5.74741 TIMING: 48074000 CPU: 87035.9, 0.00924096/step Wall: 87035.9, 0.00924095/step, 4.94391 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48074000 1916.3990 10301.5637 6893.6510 87.7863 -81536.1866 681.8553 0.0000 0.0000 24523.9376 -37130.9936 311.6534 -61654.9312 -36945.3755 309.1680 201.3275 216.6307 350056.7587 -0.9925 -0.6327 PRESSURE: 48074500 -501.397 269.162 149.869 269.162 -759.025 359.078 149.869 359.078 -106.734 GPRESSURE: 48074500 -443.293 450.629 109.272 141.489 -610.265 315.832 151.246 253.892 -261.569 PRESSAVG: 48074500 -61.8365 11.3159 27.6078 11.3159 55.4377 65.4274 27.6078 65.4274 -15.0793 GPRESSAVG: 48074500 -60.9367 11.3354 28.0023 13.1055 57.4468 64.5604 26.5782 67.5688 -16.3867 TIMING: 48074500 CPU: 87040.5, 0.00925598/step Wall: 87040.5, 0.00925599/step, 4.95067 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48074500 1883.2542 10341.8516 6931.5907 92.5076 -81133.8378 443.2147 0.0000 0.0000 24350.3075 -37091.1116 309.4469 -61441.4190 -36913.7995 310.5542 -455.7187 -438.3754 350962.6294 -7.1594 -6.6255 LDB: ============= START OF LOAD BALANCING ============== 87043 LDB: ============== END OF LOAD BALANCING =============== 87043 LDB: =============== DONE WITH MIGRATION ================ 87043 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87043.4 LDB: Largest compute 454 load 0.043979 is 13.4% of average load 0.328119 LDB: Average compute 0.011214 is 3.4% of average load 0.328119 LDB: TIME 87043.4 LOAD: AVG 0.328119 MAX 0.35937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87043.4 LOAD: AVG 0.328119 MAX 0.35937 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87043.4 LOAD: AVG 0.328119 MAX 0.34595 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87043.4 LDB: =============== DONE WITH MIGRATION ================ 87043.4 Info: useSync: 1 useProxySync: 0 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 -59.051 169.158 144.94 169.158 184.232 226.941 144.94 226.941 666.139 GPRESSURE: 48075000 -88.4653 96.3463 269.196 243.994 270.39 228.086 -57.2777 306.561 632.231 PRESSAVG: 48075000 -10.5304 38.7343 -33.0972 38.7343 35.3149 8.47578 -33.0972 8.47578 4.97848 GPRESSAVG: 48075000 -10.6423 39.1405 -32.8099 37.8728 34.1098 8.93716 -31.4006 7.16103 4.4364 TIMING: 48075000 CPU: 87045.2, 0.00934205/step Wall: 87045.2, 0.00934205/step, 4.9954 hours remaining, 3944.851562 MB of memory 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 1842.1525 10464.3403 6920.8130 100.0472 -81591.6383 655.1793 0.0000 0.0000 24398.0140 -37211.0920 310.0531 -61609.1060 -37033.8605 309.3032 263.7732 271.3851 350560.9367 9.9210 9.3013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48075000 PRESSURE: 48075500 -108.989 255.886 3.42179 255.886 -183.829 164.627 3.42179 164.627 -128.973 GPRESSURE: 48075500 -94.3487 112.348 -86.4924 187.058 -42.5836 241.499 -157.375 95.1322 -228.774 PRESSAVG: 48075500 11.7042 32.486 -4.10257 32.486 -10.7294 35.8811 -4.10257 35.8811 36.0044 GPRESSAVG: 48075500 11.4667 32.6086 -4.51557 34.1209 -11.5612 33.6331 -4.4101 35.6295 36.0954 TIMING: 48075500 CPU: 87049.8, 0.00929234/step Wall: 87049.8, 0.00929234/step, 4.96753 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48075500 1940.7095 10360.2870 6877.6604 90.1372 -81231.6071 331.2832 0.0000 0.0000 24349.2231 -37282.3067 309.4331 -61631.5298 -37104.9974 308.7744 -140.5971 -121.9021 350300.6692 12.3264 12.0003 PRESSURE: 48076000 -221.049 -226.473 -289.86 -226.473 142.025 -162.276 -289.86 -162.276 -154.13 GPRESSURE: 48076000 -303.082 -20.9855 -161.983 -278.518 325.226 2.5079 -238.726 -304.296 -226.679 PRESSAVG: 48076000 -45.0855 -21.5257 -13.303 -21.5257 38.9648 -7.39776 -13.303 -7.39776 5.29674 GPRESSAVG: 48076000 -45.4476 -18.9275 -13.5785 -21.8487 40.0752 -7.55757 -14.5546 -6.45716 6.31253 TIMING: 48076000 CPU: 87054.5, 0.00926774/step Wall: 87054.5, 0.00926774/step, 4.95309 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48076000 1913.8283 10404.5086 6945.7637 86.4822 -81694.5560 624.1647 0.0000 0.0000 24410.3212 -37309.4875 310.2095 -61719.8087 -37127.3184 309.4014 -77.7180 -68.1782 349252.6078 -0.2747 0.3134 LDB: ============= START OF LOAD BALANCING ============== 87057.9 LDB: ============== END OF LOAD BALANCING =============== 87057.9 LDB: =============== DONE WITH MIGRATION ================ 87057.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87058.2 LDB: Largest compute 1084 load 0.046808 is 14.3% of average load 0.328005 LDB: Average compute 0.011238 is 3.4% of average load 0.328005 LDB: TIME 87058.2 LOAD: AVG 0.328005 MAX 0.352049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87058.2 LOAD: AVG 0.328005 MAX 0.352049 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87058.3 LOAD: AVG 0.328005 MAX 0.345372 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87058.3 LDB: =============== DONE WITH MIGRATION ================ 87058.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48076500 316.29 -8.26286 -114.34 -8.26286 53.5426 384.148 -114.34 384.148 -146.425 GPRESSURE: 48076500 371.477 9.15604 -133.906 -65.2415 -41.8035 358.417 -66.8752 195.607 -62.096 PRESSAVG: 48076500 -11.9991 -16.657 5.38718 -16.657 6.81869 -15.8014 5.38718 -15.8014 33.0892 GPRESSAVG: 48076500 -12.9464 -17.8288 5.41994 -14.4892 6.91911 -16.1663 5.25848 -15.4406 33.0881 TIMING: 48076500 CPU: 87059.1, 0.00930065/step Wall: 87059.1, 0.00930065/step, 4.96939 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48076500 1882.2082 10404.5826 6820.7350 82.9872 -81489.7220 642.4340 0.0000 0.0000 24422.1447 -37234.6302 310.3598 -61656.7750 -37055.1979 309.6252 74.4693 89.1925 350531.6343 9.3029 9.0203 PRESSURE: 48077000 223.059 -136.279 -26.7408 -136.279 -143.638 -109.265 -26.7408 -109.265 -295.996 GPRESSURE: 48077000 277.353 -114.626 2.49423 -278.165 -189.342 -39.4274 31.0012 -107.594 -230.591 PRESSAVG: 48077000 44.3106 -77.0785 -10.1754 -77.0785 -40.0811 4.22357 -10.1754 4.22357 -12.2395 GPRESSAVG: 48077000 44.6692 -74.8635 -11.9409 -75.1474 -40.4456 2.89999 -8.97196 3.76484 -12.3573 TIMING: 48077000 CPU: 87063.8, 0.00924578/step Wall: 87063.8, 0.00924579/step, 4.93879 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48077000 1877.0865 10471.8484 6914.1337 87.1615 -81313.6146 556.5639 0.0000 0.0000 24445.0335 -36961.7871 310.6507 -61406.8206 -36787.7593 310.4991 -72.1916 -47.5270 350351.3346 -2.6700 -2.7112 PRESSURE: 48077500 607.054 302.62 -298.898 302.62 120.622 -212.228 -298.898 -212.228 33.3532 GPRESSURE: 48077500 636.458 242.854 -238.98 133.155 149.439 -343.468 -320.285 -33.3317 9.16417 PRESSAVG: 48077500 -57.6738 -72.5152 -1.47125 -72.5152 -11.8233 0.351565 -1.47125 0.351565 -18.5349 GPRESSAVG: 48077500 -58.5064 -69.8395 -1.39529 -75.1508 -13.3666 -0.325717 0.285948 1.14983 -18.1423 TIMING: 48077500 CPU: 87068.4, 0.00925555/step Wall: 87068.4, 0.00925555/step, 4.94272 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48077500 1871.3256 10509.3979 6896.4822 99.0308 -81445.3593 692.8683 0.0000 0.0000 24328.6328 -37047.6217 309.1714 -61376.2545 -36873.8604 310.7424 253.6763 265.0204 349984.7630 -29.3440 -30.0051 LDB: ============= START OF LOAD BALANCING ============== 87072.7 LDB: ============== END OF LOAD BALANCING =============== 87072.7 LDB: =============== DONE WITH MIGRATION ================ 87072.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87073.1 LDB: Largest compute 3083 load 0.047282 is 14.3% of average load 0.329952 LDB: Average compute 0.011252 is 3.4% of average load 0.329952 LDB: TIME 87073.1 LOAD: AVG 0.329952 MAX 0.354901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87073.1 LOAD: AVG 0.329952 MAX 0.354901 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87073.1 LOAD: AVG 0.329952 MAX 0.347567 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87073.1 LDB: =============== DONE WITH MIGRATION ================ 87073.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48078000 -113.393 235.643 200.891 235.643 -82.5785 -158.13 200.891 -158.13 333.209 GPRESSURE: 48078000 -96.4453 194.212 166.235 372.424 129.019 -236.886 -26.5027 -116.483 161.325 PRESSAVG: 48078000 55.8011 -68.1102 17.041 -68.1102 -45.14 -41.4599 17.041 -41.4599 27.5209 GPRESSAVG: 48078000 55.5842 -68.055 16.5524 -66.7571 -44.2491 -41.6807 17.2613 -43.1993 25.9843 TIMING: 48078000 CPU: 87073, 0.00931708/step Wall: 87073, 0.00931708/step, 4.97428 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48078000 1885.3498 10404.0207 6903.1276 98.4322 -81458.2976 538.5484 0.0000 0.0000 24511.3671 -37117.4519 311.4936 -61628.8190 -36937.0582 310.4474 45.7460 64.6328 350061.9698 12.7273 12.4398 PRESSURE: 48078500 418.313 -18.7613 -117.973 -18.7613 377.212 -0.680837 -117.973 -0.680837 176.458 GPRESSURE: 48078500 439.989 -115.355 -76.1613 -141.426 322.113 -90.0243 -103.843 123.051 199.284 PRESSAVG: 48078500 -42.6044 -17.2506 -17.7268 -17.2506 42.0237 -94.5451 -17.7268 -94.5451 -10.4518 GPRESSAVG: 48078500 -42.0134 -16.7665 -17.9766 -18.1464 41.1162 -95.7258 -18.5029 -93.7155 -10.9987 TIMING: 48078500 CPU: 87077.7, 0.00922936/step Wall: 87077.7, 0.00922936/step, 4.92617 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48078500 1920.9336 10480.3586 6923.4538 93.9912 -81441.7000 613.9378 0.0000 0.0000 24361.0861 -37047.9390 309.5839 -61409.0250 -36881.2535 310.3676 323.9942 320.4621 349342.8954 -3.6775 -3.9653 PRESSURE: 48079000 -25.9929 276.232 129.631 276.232 238.751 -42.3071 129.631 -42.3071 228.151 GPRESSURE: 48079000 55.3313 278.743 57.7206 323.371 299.221 -104.27 -48.9476 -148.098 152.456 PRESSAVG: 48079000 -22.5395 -16.5917 -42.6619 -16.5917 -8.24408 0.917631 -42.6619 0.917631 -9.75598 GPRESSAVG: 48079000 -22.647 -17.4023 -41.6532 -16.0441 -8.45742 1.43268 -43.4332 -0.111782 -9.85227 TIMING: 48079000 CPU: 87082.3, 0.00929757/step Wall: 87082.3, 0.00929757/step, 4.96129 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48079000 1877.1466 10445.3697 6869.7002 88.2455 -81475.8713 587.7549 0.0000 0.0000 24558.1712 -37049.4833 312.0884 -61607.6544 -36866.5096 310.3969 146.9699 169.0027 350680.0999 -13.5132 -13.6522 LDB: ============= START OF LOAD BALANCING ============== 87087.5 LDB: ============== END OF LOAD BALANCING =============== 87087.5 LDB: =============== DONE WITH MIGRATION ================ 87087.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87087.9 LDB: Largest compute 454 load 0.049357 is 15.0% of average load 0.328428 LDB: Average compute 0.011238 is 3.4% of average load 0.328428 LDB: TIME 87087.9 LOAD: AVG 0.328428 MAX 0.356687 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87087.9 LOAD: AVG 0.328428 MAX 0.356687 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87087.9 LOAD: AVG 0.328428 MAX 0.346117 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87087.9 LDB: =============== DONE WITH MIGRATION ================ 87087.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48079500 -179.502 -114.276 204.82 -114.276 215.02 191.626 204.82 191.626 174.973 GPRESSURE: 48079500 -22.6597 -39.4299 244.409 -253.934 6.1396 170.848 242.094 208.796 297.157 PRESSAVG: 48079500 99.6438 -71.6494 -20.5621 -71.6494 -110.332 35.2952 -20.5621 35.2952 24.4382 GPRESSAVG: 48079500 97.4195 -72.3884 -20.4272 -70.9704 -109.648 36.8453 -19.4462 36.5523 25.68 TIMING: 48079500 CPU: 87086.9, 0.00928628/step Wall: 87086.9, 0.00928628/step, 4.95397 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48079500 1915.6787 10398.4784 6905.2310 91.1831 -81270.4679 490.4041 0.0000 0.0000 24536.1561 -36933.3364 311.8087 -61469.4925 -36749.9895 311.0738 70.1639 93.5457 350637.2129 4.5834 4.4839 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 363.168 272.971 -193.461 272.971 48.1849 -11.1646 -193.461 -11.1646 -766.561 GPRESSURE: 48080000 397.658 162.184 -175.014 170.371 -92.6996 -10.1924 -91.6547 -204.411 -601.633 PRESSAVG: 48080000 60.0943 9.52589 10.6849 9.52589 -56.6171 -30.111 10.6849 -30.111 -21.6833 GPRESSAVG: 48080000 61.6594 9.8727 12.7911 9.12585 -57.5273 -30.5723 11.9942 -27.1495 -21.5546 TIMING: 48080000 CPU: 87091.6, 0.00929492/step Wall: 87091.6, 0.00929492/step, 4.95729 hours remaining, 3944.851562 MB of memory 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 1902.7022 10396.5278 6918.9381 94.1126 -81481.8886 666.9775 0.0000 0.0000 24477.6772 -37024.9533 311.0655 -61502.6305 -36841.1634 310.7206 -118.4028 -98.8917 350709.8129 -6.0687 -5.8075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48080000 PRESSURE: 48080500 314.586 -265.021 -202.722 -265.021 159.581 69.1089 -202.722 69.1089 106.835 GPRESSURE: 48080500 276.338 -252.649 -42.5457 -283.257 8.5605 146.355 -246.019 -109.187 319.004 PRESSAVG: 48080500 52.7437 27.1907 3.42191 27.1907 -6.47819 11.328 3.42191 11.328 0.534957 GPRESSAVG: 48080500 50.603 28.6865 3.06316 25.9599 -6.01577 11.7905 3.11776 10.0922 1.52108 TIMING: 48080500 CPU: 87096.2, 0.00926657/step Wall: 87096.2, 0.00926657/step, 4.94088 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48080500 1865.7023 10497.2533 6837.1756 89.9882 -81399.2909 631.3763 0.0000 0.0000 24277.5074 -37200.2878 308.5217 -61477.7952 -37010.1949 310.4108 193.6672 201.3010 349336.7182 15.6002 15.3694 LDB: ============= START OF LOAD BALANCING ============== 87102.4 LDB: ============== END OF LOAD BALANCING =============== 87102.4 LDB: =============== DONE WITH MIGRATION ================ 87102.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87102.8 LDB: Largest compute 3083 load 0.046251 is 14.0% of average load 0.330348 LDB: Average compute 0.011244 is 3.4% of average load 0.330348 LDB: TIME 87102.8 LOAD: AVG 0.330348 MAX 0.354885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87102.8 LOAD: AVG 0.330348 MAX 0.354885 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87102.8 LOAD: AVG 0.330348 MAX 0.348262 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87102.8 LDB: =============== DONE WITH MIGRATION ================ 87102.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48081000 294.333 -145 -290.31 -145 76.0549 574.16 -290.31 574.16 398.434 GPRESSURE: 48081000 194.86 -216.145 -153.173 -62.4349 176.987 473.517 -418.608 459.949 464.606 PRESSAVG: 48081000 32.9061 25.2869 18.855 25.2869 -52.9458 -13.0124 18.855 -13.0124 12.2414 GPRESSAVG: 48081000 34.9925 22.8764 20.5028 26.6246 -51.2333 -13.8912 18.8825 -11.3865 12.1419 TIMING: 48081000 CPU: 87100.9, 0.00930054/step Wall: 87100.9, 0.00930054/step, 4.9577 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48081000 1863.0023 10379.0474 6827.9616 89.5943 -81527.8526 576.0708 0.0000 0.0000 24501.2285 -37290.9477 311.3648 -61792.1761 -37115.9324 309.0289 256.2738 278.8176 350159.3426 -2.5994 -1.3663 PRESSURE: 48081500 -111.878 253.08 1.2553 253.08 -395.749 -257.317 1.2553 -257.317 -191.373 GPRESSURE: 48081500 -96.6339 268.299 144.165 156.905 -393.469 -229.83 87.6039 -163.909 -245.072 PRESSAVG: 48081500 -56.7875 -28.8269 36.7131 -28.8269 -17.2766 -26.8876 36.7131 -26.8876 -19.0087 GPRESSAVG: 48081500 -58.0822 -29.7697 35.1353 -28.8635 -16.2206 -27.5249 35.3973 -27.3062 -19.4981 TIMING: 48081500 CPU: 87105.5, 0.00931289/step Wall: 87105.5, 0.00931289/step, 4.963 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48081500 1895.4260 10492.6138 6855.4539 96.5696 -81263.2617 479.7882 0.0000 0.0000 24383.0502 -37060.3601 309.8630 -61443.4103 -36882.7279 310.1768 -233.0000 -245.0584 350462.5555 -31.0242 -31.2669 PRESSURE: 48082000 -116.476 -136.453 193.461 -136.453 -109.225 135.489 193.461 135.489 104.607 GPRESSURE: 48082000 -175.265 -90.5824 114.774 -173.951 -53.8409 118.057 252.435 202.49 121.367 PRESSAVG: 48082000 87.5653 -25.0888 26.1477 -25.0888 -94.3835 -19.9939 26.1477 -19.9939 -23.1206 GPRESSAVG: 48082000 87.3625 -23.2237 24.783 -27.2645 -94.077 -20.0998 28.5417 -19.8616 -22.0261 TIMING: 48082000 CPU: 87110.2, 0.0093823/step Wall: 87110.2, 0.0093823/step, 4.99868 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48082000 1910.4735 10330.9218 6889.1363 84.0416 -81449.8898 555.7893 0.0000 0.0000 24305.4562 -37374.0711 308.8769 -61679.5273 -37195.1012 309.2815 -40.3646 -35.9131 348891.8217 -9.9796 -9.5802 PRESSURE: 48082500 -157.715 4.44866 -45.5838 4.44866 342.064 35.2537 -45.5838 35.2537 -133.576 GPRESSURE: 48082500 -23.1625 94.0878 34.8029 100.398 197.644 -23.6975 20.5331 61.2562 -83.2854 PRESSAVG: 48082500 19.6264 24.3936 -3.78308 24.3936 -40.4029 -39.7922 -3.78308 -39.7922 24.5587 GPRESSAVG: 48082500 20.4032 24.3974 -3.36717 27.1598 -41.3274 -40.3963 -4.77615 -38.6004 23.4939 TIMING: 48082500 CPU: 87114.9, 0.00924958/step Wall: 87114.9, 0.00924958/step, 4.92668 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48082500 1892.0423 10496.0645 6901.8853 95.7243 -81746.3509 836.1392 0.0000 0.0000 24459.8503 -37064.6451 310.8390 -61524.4954 -36886.7586 309.3937 16.9244 30.3987 351387.1167 1.2607 0.8566 LDB: ============= START OF LOAD BALANCING ============== 87117.3 LDB: ============== END OF LOAD BALANCING =============== 87117.3 LDB: =============== DONE WITH MIGRATION ================ 87117.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87117.7 LDB: Largest compute 3083 load 0.045029 is 13.8% of average load 0.327292 LDB: Average compute 0.011202 is 3.4% of average load 0.327292 LDB: TIME 87117.7 LOAD: AVG 0.327292 MAX 0.350258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87117.7 LOAD: AVG 0.327292 MAX 0.350258 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87117.7 LOAD: AVG 0.327292 MAX 0.345093 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87117.7 LDB: =============== DONE WITH MIGRATION ================ 87117.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48083000 85.6574 -289.52 17.5467 -289.52 190.054 -123.664 17.5467 -123.664 539.588 GPRESSURE: 48083000 45.1728 -112.555 18.607 -337.735 328.927 -96.2733 53.3781 -114.617 484.862 PRESSAVG: 48083000 18.3215 -7.81259 -73.6385 -7.81259 -8.19762 -46.2527 -73.6385 -46.2527 -2.75746 GPRESSAVG: 48083000 19.5359 -7.15103 -76.2259 -6.84283 -10.4434 -46.9151 -73.942 -44.5968 -2.09237 TIMING: 48083000 CPU: 87119.5, 0.00927727/step Wall: 87119.5, 0.00927727/step, 4.94015 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48083000 1909.4737 10422.9931 6861.0213 78.1521 -81480.7729 667.6505 0.0000 0.0000 24453.1453 -37088.3369 310.7538 -61541.4822 -36909.6220 311.1801 271.7664 286.3209 350850.3622 2.4555 2.3334 PRESSURE: 48083500 368.88 -22.6678 271.98 -22.6678 180.063 -57.7491 271.98 -57.7491 -292.3 GPRESSURE: 48083500 382.738 -8.683 114.394 19.3369 259.383 30.872 237.43 -152.551 -260.955 PRESSAVG: 48083500 32.8824 4.07628 1.47661 4.07628 -22.0041 -34.1836 1.47661 -34.1836 17.276 GPRESSAVG: 48083500 32.8818 3.81926 0.910751 2.47513 -23.6294 -33.9516 0.418967 -33.2143 18.0887 TIMING: 48083500 CPU: 87124.1, 0.00930587/step Wall: 87124.1, 0.00930587/step, 4.95408 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48083500 1909.2103 10361.4275 6870.7182 86.8338 -81661.3203 732.5366 0.0000 0.0000 24521.3523 -37179.2417 311.6205 -61700.5940 -36999.3916 309.6989 85.5476 127.0552 349352.2930 9.3848 9.1137 PRESSURE: 48084000 139.729 -114.111 -63.549 -114.111 311.744 49.1853 -63.549 49.1853 -155.139 GPRESSURE: 48084000 235.283 63.1494 -51.2435 14.8097 386.484 161.028 77.1781 -28.2775 -176.648 PRESSAVG: 48084000 92.007 3.23076 -57.1435 3.23076 -51.9688 8.13907 -57.1435 8.13907 -21.7379 GPRESSAVG: 48084000 89.8163 1.08761 -55.1219 4.62514 -52.9874 6.65702 -59.2783 8.72105 -19.8066 TIMING: 48084000 CPU: 87128.8, 0.00928892/step Wall: 87128.8, 0.00928892/step, 4.94377 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48084000 1875.2970 10400.4594 6887.5465 91.1250 -81380.9432 778.5757 0.0000 0.0000 24476.5532 -36871.3864 311.0512 -61347.9396 -36697.7212 309.3156 98.7782 148.3730 351430.6100 6.1001 5.6741 LDB: ============= START OF LOAD BALANCING ============== 87132.2 LDB: ============== END OF LOAD BALANCING =============== 87132.2 LDB: =============== DONE WITH MIGRATION ================ 87132.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87132.5 LDB: Largest compute 454 load 0.046215 is 14.1% of average load 0.327737 LDB: Average compute 0.011184 is 3.4% of average load 0.327737 LDB: TIME 87132.5 LOAD: AVG 0.327737 MAX 0.346738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87132.5 LOAD: AVG 0.327737 MAX 0.346738 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87132.5 LOAD: AVG 0.327737 MAX 0.345424 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87132.5 LDB: =============== DONE WITH MIGRATION ================ 87132.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48084500 -46.2018 346.725 322.954 346.725 -425.98 -319.17 322.954 -319.17 203.775 GPRESSURE: 48084500 -160.947 270.689 246.801 426.632 -293.727 -200.651 209.099 -334.051 303.677 PRESSAVG: 48084500 -36.509 0.0577169 -31.1527 0.0577169 4.27025 7.024 -31.1527 7.024 30.8187 GPRESSAVG: 48084500 -34.8151 1.53459 -31.0661 -3.09376 5.49477 6.88664 -30.1032 6.28589 29.184 TIMING: 48084500 CPU: 87133.4, 0.00919023/step Wall: 87133.4, 0.00919023/step, 4.88997 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48084500 1891.9630 10377.1235 6888.1175 90.5435 -81107.8791 451.1806 0.0000 0.0000 24477.9391 -36931.0118 311.0688 -61408.9509 -36752.8518 310.5183 -89.4688 -50.3323 352344.5517 -0.4733 -0.0455 WRITING COORDINATES TO DCD FILE AT STEP 48085000 WRITING COORDINATES TO RESTART FILE AT STEP 48085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48085000 -4.85283 -282.197 -58.9509 -282.197 55.9573 -138.571 -58.9509 -138.571 217.104 GPRESSURE: 48085000 13.1042 -107.071 -11.7912 -311.331 40.3256 -87.7484 -13.722 -141.407 284.764 PRESSAVG: 48085000 -10.332 20.9725 20.0119 20.9725 24.4852 -25.9193 20.0119 -25.9193 1.77991 GPRESSAVG: 48085000 -11.6539 20.1162 22.7277 20.3914 23.9561 -26.4811 18.417 -23.8642 1.34814 TIMING: 48085000 CPU: 87138, 0.00931285/step Wall: 87138, 0.00931285/step, 4.95392 hours remaining, 3944.851562 MB of memory 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 1974.6739 10415.4843 6862.5322 88.6691 -81286.0497 596.0228 0.0000 0.0000 24449.6949 -36898.9726 310.7099 -61348.6675 -36722.8981 310.0104 89.4029 112.7314 352605.5447 5.3110 4.5501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48085000 PRESSURE: 48085500 -481.573 17.1631 -38.1513 17.1631 -520.437 -70.255 -38.1513 -70.255 -314.28 GPRESSURE: 48085500 -376.282 -31.6863 68.6858 34.6824 -418.812 -35.759 -192.156 -130.826 -446.399 PRESSAVG: 48085500 -0.780578 39.9968 -24.2065 39.9968 -51.0518 -51.5217 -24.2065 -51.5217 -14.1311 GPRESSAVG: 48085500 -1.25672 40.148 -25.1709 40.3793 -50.6763 -52.6468 -22.8889 -53.2894 -13.136 TIMING: 48085500 CPU: 87142.7, 0.00922296/step Wall: 87142.7, 0.00922296/step, 4.90482 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48085500 1904.7021 10549.5066 6915.2786 97.2110 -81098.1345 537.0215 0.0000 0.0000 24550.0276 -36544.3871 311.9849 -61094.4147 -36357.3833 311.9254 -438.7635 -413.8311 351959.0109 -21.9878 -21.6897 LDB: ============= START OF LOAD BALANCING ============== 87147 LDB: ============== END OF LOAD BALANCING =============== 87147 LDB: =============== DONE WITH MIGRATION ================ 87147 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87147.3 LDB: Largest compute 454 load 0.046025 is 14.0% of average load 0.327811 LDB: Average compute 0.011195 is 3.4% of average load 0.327811 LDB: TIME 87147.3 LOAD: AVG 0.327811 MAX 0.3579 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87147.3 LOAD: AVG 0.327811 MAX 0.3579 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87147.3 LOAD: AVG 0.327811 MAX 0.34558 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87147.3 LDB: =============== DONE WITH MIGRATION ================ 87147.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48086000 457.857 -445.976 63.5356 -445.976 243.273 -73.7578 63.5356 -73.7578 -56.4985 GPRESSURE: 48086000 357.085 -234.348 135.112 -303.582 450.045 -178.284 133.823 71.126 -52.8325 PRESSAVG: 48086000 25.2024 76.138 -30.1778 76.138 -8.92256 7.07454 -30.1778 7.07454 6.38227 GPRESSAVG: 48086000 26.1103 75.3758 -29.2893 76.7137 -8.24127 8.53859 -28.4672 8.29159 6.30891 TIMING: 48086000 CPU: 87147.3, 0.0092694/step Wall: 87147.3, 0.0092694/step, 4.92823 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48086000 1858.8734 10384.1633 6905.3222 85.4368 -81324.7997 670.0918 0.0000 0.0000 24498.3889 -36922.5232 311.3287 -61420.9121 -36748.6956 312.1867 214.8773 251.4327 350311.8478 7.5540 8.0593 PRESSURE: 48086500 343.646 466.656 421.124 466.656 278.166 7.57132 421.124 7.57132 -168.935 GPRESSURE: 48086500 412.392 244.948 401.134 504.629 228.705 71.1714 194.204 97.7468 -129.338 PRESSAVG: 48086500 -14.3017 47.816 -15.3009 47.816 10.9925 -53.298 -15.3009 -53.298 -13.8267 GPRESSAVG: 48086500 -12.9533 48.2823 -16.9554 46.8933 11.1436 -53.7971 -15.3461 -53.5044 -14.4577 TIMING: 48086500 CPU: 87151.9, 0.0092354/step Wall: 87151.9, 0.0092354/step, 4.90887 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48086500 1916.8079 10345.6173 6900.4339 93.1636 -81354.9611 733.7309 0.0000 0.0000 24520.2903 -36844.9173 311.6070 -61365.2075 -36668.8982 310.8275 150.9592 170.5862 350071.7815 -5.7120 -5.4225 PRESSURE: 48087000 -714.985 46.4364 -207.099 46.4364 -84.1124 104.591 -207.099 104.591 -91.5518 GPRESSURE: 48087000 -574.472 126.176 -306.113 -3.22162 -53.5339 -32.46 -60.9463 76.27 -138.177 PRESSAVG: 48087000 -27.6163 56.0969 9.19482 56.0969 73.2805 -37.2389 9.19482 -37.2389 16.8966 GPRESSAVG: 48087000 -27.5037 55.9957 10.0726 54.1034 74.2665 -35.4404 8.27102 -36.8329 18.4014 TIMING: 48087000 CPU: 87156.6, 0.00938096/step Wall: 87156.6, 0.00938096/step, 4.98494 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48087000 1915.4211 10389.6633 6813.4795 86.6447 -81493.0767 656.6249 0.0000 0.0000 24355.6432 -37275.5999 309.5147 -61631.2432 -37094.9505 309.9787 -296.8829 -255.3946 351651.7464 20.8536 21.7214 LDB: ============= START OF LOAD BALANCING ============== 87161.9 LDB: ============== END OF LOAD BALANCING =============== 87161.9 LDB: =============== DONE WITH MIGRATION ================ 87161.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87162.2 LDB: Largest compute 666 load 0.045029 is 13.7% of average load 0.328468 LDB: Average compute 0.011197 is 3.4% of average load 0.328468 LDB: TIME 87162.2 LOAD: AVG 0.328468 MAX 0.3566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87162.2 LOAD: AVG 0.328468 MAX 0.3566 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87162.2 LOAD: AVG 0.328468 MAX 0.345979 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87162.2 LDB: =============== DONE WITH MIGRATION ================ 87162.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48087500 792.834 -275.289 -30.3782 -275.289 483.459 -175.411 -30.3782 -175.411 142.198 GPRESSURE: 48087500 834.304 -308.297 -13.7106 -300.674 415.269 -267.864 -16.9674 44.7729 215.617 PRESSAVG: 48087500 21.3186 13.1838 -23.1674 13.1838 8.11262 -7.90249 -23.1674 -7.90249 -21.0621 GPRESSAVG: 48087500 21.9422 15.0124 -22.2044 12.5291 8.05782 -6.29923 -22.6077 -5.87657 -20.4398 TIMING: 48087500 CPU: 87161.3, 0.00935803/step Wall: 87161.3, 0.00935803/step, 4.97145 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48087500 1864.8363 10310.8904 6820.6990 98.0852 -81507.5847 871.7290 0.0000 0.0000 24474.3642 -37066.9806 311.0234 -61541.3449 -36879.3642 310.2213 472.8303 488.3969 349563.1840 2.7897 3.1867 PRESSURE: 48088000 -314.977 279.774 -65.7408 279.774 153.913 -300.956 -65.7408 -300.956 372.658 GPRESSURE: 48088000 -351.202 78.2722 -77.5998 314.133 111.347 -164.464 -88.6178 -96.4816 519.802 PRESSAVG: 48088000 -14.8495 14.9629 27.3777 14.9629 23.813 -55.6828 27.3777 -55.6828 -18.9411 GPRESSAVG: 48088000 -17.5671 14.2035 27.1015 14.5068 24.5993 -53.7767 25.6411 -56.1118 -17.5098 TIMING: 48088000 CPU: 87165.9, 0.00934069/step Wall: 87165.9, 0.00934069/step, 4.96094 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48088000 1866.8884 10453.4061 6838.4119 85.3130 -81736.9259 849.0943 0.0000 0.0000 24451.2242 -37192.5881 310.7293 -61643.8123 -37015.5218 310.2710 70.5314 93.3155 349044.4093 -3.3259 -3.4925 PRESSURE: 48088500 -49.0794 66.0582 74.0738 66.0582 497.534 -1.74705 74.0738 -1.74705 -51.628 GPRESSURE: 48088500 147.323 66.1754 92.1408 -18.8219 423.53 55.9513 74.6899 61.4898 -143.997 PRESSAVG: 48088500 8.03751 27.2212 9.20962 27.2212 7.70574 -89.195 9.20962 -89.195 17.1531 GPRESSAVG: 48088500 9.76326 27.4266 9.91364 24.7273 8.05034 -90.1152 7.71665 -90.8813 17.4849 TIMING: 48088500 CPU: 87170.6, 0.00926633/step Wall: 87170.6, 0.00926633/step, 4.92016 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48088500 1929.2566 10385.3908 6869.6219 93.6214 -81410.5841 594.4094 0.0000 0.0000 24511.3541 -37026.9300 311.4935 -61538.2841 -36845.9081 309.5231 132.2757 142.2854 349278.9571 10.9654 11.7662 LDB: ============= START OF LOAD BALANCING ============== 87176.8 LDB: ============== END OF LOAD BALANCING =============== 87176.8 LDB: =============== DONE WITH MIGRATION ================ 87176.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87177.1 LDB: Largest compute 454 load 0.043567 is 13.2% of average load 0.330373 LDB: Average compute 0.011256 is 3.4% of average load 0.330373 LDB: TIME 87177.1 LOAD: AVG 0.330373 MAX 0.353426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87177.2 LOAD: AVG 0.330373 MAX 0.353426 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87177.2 LOAD: AVG 0.330373 MAX 0.348315 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87177.2 LDB: =============== DONE WITH MIGRATION ================ 87177.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48089000 -14.8326 -525.937 -257.333 -525.937 136.605 177.546 -257.333 177.546 -616.144 GPRESSURE: 48089000 -114.194 -284.909 -333.165 -478.362 73.8985 85.1648 -194.893 -82.9836 -357.544 PRESSAVG: 48089000 32.1753 -2.98577 22.2871 -2.98577 2.24912 -27.7435 22.2871 -27.7435 -6.53259 GPRESSAVG: 48089000 32.4506 -1.72067 21.3188 -3.51625 2.25079 -28.5847 20.3851 -27.2296 -7.1416 TIMING: 48089000 CPU: 87175.3, 0.00935201/step Wall: 87175.3, 0.00935201/step, 4.96436 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48089000 1925.6045 10369.2768 6866.5493 95.3136 -81643.7026 619.7783 0.0000 0.0000 24524.2205 -37242.9596 311.6570 -61767.1800 -37059.2239 310.5309 -164.7907 -132.6132 350108.1887 9.2973 9.1866 PRESSURE: 48089500 -238.88 -196.031 182.674 -196.031 -543.734 -492.47 182.674 -492.47 241.45 GPRESSURE: 48089500 -262.519 -69.0239 78.3854 -378.779 -529.798 -573.21 151.326 -369.419 319.917 PRESSAVG: 48089500 -1.89564 -10.9459 4.3437 -10.9459 -9.72757 15.1938 4.3437 15.1938 -6.3357 GPRESSAVG: 48089500 -2.98049 -12.747 3.7339 -9.42767 -9.33867 14.904 4.87772 14.5367 -5.40809 TIMING: 48089500 CPU: 87179.9, 0.00926238/step Wall: 87179.9, 0.00926237/step, 4.91549 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48089500 1912.1608 10470.0949 6894.8723 94.5379 -81568.5065 701.9823 0.0000 0.0000 24069.1330 -37425.7253 305.8737 -61494.8583 -37249.2652 308.8034 -180.3880 -157.4665 349447.4065 -5.9863 -5.9091 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 -194.831 283.181 191.05 283.181 -424.269 104.015 191.05 104.015 569.423 GPRESSURE: 48090000 -16.9962 266.061 97.7955 332.29 -413.58 15.4477 114.835 154.055 506.033 PRESSAVG: 48090000 9.98918 35.0395 -2.99515 35.0395 -14.5153 -3.36296 -2.99515 -3.36296 0.116853 GPRESSAVG: 48090000 11.7653 35.4506 -3.63467 34.0428 -15.2503 -3.62104 -3.1767 -3.36039 -0.17243 TIMING: 48090000 CPU: 87184.5, 0.00928883/step Wall: 87184.5, 0.00928883/step, 4.92824 hours remaining, 3944.851562 MB of memory 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 1855.5775 10403.9219 6879.3795 105.1777 -81731.4499 955.4621 0.0000 0.0000 24431.5207 -37100.4104 310.4789 -61531.9311 -36912.7690 309.2964 -16.5591 25.1524 351493.1507 -1.4697 -1.2192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48090000 PRESSURE: 48090500 -292.47 305.785 53.1571 305.785 -493.821 16.1357 53.1571 16.1357 -34.9578 GPRESSURE: 48090500 -276.612 201.046 15.8082 370.812 -325.857 97.6132 197.022 -156.312 -56.9571 PRESSAVG: 48090500 -8.63788 49.3962 15.0119 49.3962 32.3455 -0.240031 15.0119 -0.240031 -5.81515 GPRESSAVG: 48090500 -10.1193 49.5977 15.8614 49.5106 32.3698 -1.26699 15.4887 -2.5121 -4.86948 TIMING: 48090500 CPU: 87189.1, 0.00922973/step Wall: 87189.1, 0.00922973/step, 4.8956 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48090500 1964.3783 10415.4854 6878.2099 78.3776 -81503.3990 695.4783 0.0000 0.0000 24521.5793 -36949.8902 311.6234 -61471.4695 -36771.4098 310.3187 -273.7495 -219.8087 350799.2175 5.9641 5.7937 LDB: ============= START OF LOAD BALANCING ============== 87191.6 LDB: ============== END OF LOAD BALANCING =============== 87191.6 LDB: =============== DONE WITH MIGRATION ================ 87191.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87192 LDB: Largest compute 454 load 0.044546 is 13.6% of average load 0.328433 LDB: Average compute 0.011205 is 3.4% of average load 0.328433 LDB: TIME 87192 LOAD: AVG 0.328433 MAX 0.35505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87192 LOAD: AVG 0.328433 MAX 0.35505 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87192 LOAD: AVG 0.328433 MAX 0.345234 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87192 LDB: =============== DONE WITH MIGRATION ================ 87192 Info: useSync: 1 useProxySync: 0 PRESSURE: 48091000 -462.445 -13.0382 -57.4961 -13.0382 -45.1789 -213.239 -57.4961 -213.239 -25.9201 GPRESSURE: 48091000 -477.17 -39.0463 -116.782 80.1431 25.1215 -197.531 -172.637 -296.71 -0.174536 PRESSAVG: 48091000 -42.0681 51.0863 51.8803 51.0863 -5.36943 -16.223 51.8803 -16.223 -20.4102 GPRESSAVG: 48091000 -41.4763 49.8349 50.6852 52.9448 -5.77169 -17.092 51.7127 -13.7192 -21.6965 TIMING: 48091000 CPU: 87193.8, 0.00928114/step Wall: 87193.8, 0.00928114/step, 4.92158 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48091000 1894.1101 10353.1443 6883.8803 78.4389 -81214.0104 465.6303 0.0000 0.0000 24416.6218 -37122.1847 310.2896 -61538.8066 -36935.6825 310.3658 -177.8479 -150.7410 349665.1805 -22.6159 -22.9815 PRESSURE: 48091500 -204.157 -338.492 175.806 -338.492 -109.993 48.2332 175.806 48.2332 -35.0093 GPRESSURE: 48091500 -191.896 -423.676 148.545 -201.932 -145.326 103.171 89.8242 -42.7738 -36.0761 PRESSAVG: 48091500 -11.2015 43.4372 36.9451 43.4372 47.9368 2.83655 36.9451 2.83655 29.1962 GPRESSAVG: 48091500 -9.69992 43.1889 37.9151 40.6457 46.5495 4.18179 35.5616 1.74525 31.3897 TIMING: 48091500 CPU: 87198.4, 0.00928814/step Wall: 87198.4, 0.00928814/step, 4.924 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48091500 1911.5717 10323.6476 6864.7160 87.7241 -81425.6999 556.0628 0.0000 0.0000 24298.2160 -37383.7616 308.7849 -61681.9776 -37207.6490 309.2643 -116.3864 -124.4327 350024.3811 21.9772 22.7464 PRESSURE: 48092000 221.865 435.833 -41.3828 435.833 -16.6928 186.464 -41.3828 186.464 84.5667 GPRESSURE: 48092000 192.387 464.335 -175.692 421.51 5.07001 70.4616 -79.7765 293.615 133.638 PRESSAVG: 48092000 21.9238 43.5539 23.5654 43.5539 -2.32733 23.8772 23.5654 23.8772 -26.0917 GPRESSAVG: 48092000 21.4368 41.6979 23.6016 45.569 -2.98577 25.4856 24.895 25.164 -26.814 TIMING: 48092000 CPU: 87203.1, 0.0093129/step Wall: 87203.1, 0.0093129/step, 4.93584 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48092000 1857.9209 10430.5932 6878.4768 84.5014 -81467.6959 660.2905 0.0000 0.0000 24453.5043 -37102.4088 310.7583 -61555.9131 -36917.2990 308.7487 96.5797 110.3650 351216.1458 -2.1651 -2.7877 LDB: ============= START OF LOAD BALANCING ============== 87206.5 LDB: ============== END OF LOAD BALANCING =============== 87206.5 LDB: =============== DONE WITH MIGRATION ================ 87206.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87206.8 LDB: Largest compute 1084 load 0.043996 is 13.4% of average load 0.328515 LDB: Average compute 0.011217 is 3.4% of average load 0.328515 LDB: TIME 87206.8 LOAD: AVG 0.328515 MAX 0.351401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87206.8 LOAD: AVG 0.328515 MAX 0.351401 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87206.8 LOAD: AVG 0.328515 MAX 0.346342 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87206.9 LDB: =============== DONE WITH MIGRATION ================ 87206.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48092500 -685.705 -92.1132 -187.649 -92.1132 38.2549 407.049 -187.649 407.049 780.275 GPRESSURE: 48092500 -479.572 -41.1725 -104.93 -205.654 14.4716 405.394 -133.628 188.791 704.896 PRESSAVG: 48092500 -25.2966 42.1321 -9.62069 42.1321 -0.791894 18.3659 -9.62069 18.3659 24.5722 GPRESSAVG: 48092500 -25.5358 40.591 -10.4056 40.6565 0.0499514 18.5941 -9.76486 16.2633 23.4943 TIMING: 48092500 CPU: 87207.7, 0.00929153/step Wall: 87207.7, 0.00929153/step, 4.92322 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48092500 1884.8196 10300.7054 6824.7746 95.3342 -81205.6002 606.7844 0.0000 0.0000 24408.1280 -37085.0541 310.1817 -61493.1821 -36907.4128 310.4592 44.2752 79.9318 352083.7585 -0.5054 -0.6638 PRESSURE: 48093000 488.314 -200.135 58.8704 -200.135 -356 -69.6183 58.8704 -69.6183 -215.484 GPRESSURE: 48093000 462.405 -70.8497 -54.8508 -57.6107 -340.598 -39.6791 174.021 -44.1026 -136.553 PRESSAVG: 48093000 3.32837 -23.4498 -15.3658 -23.4498 -20.203 37.0068 -15.3658 37.0068 -10.9921 GPRESSAVG: 48093000 2.06009 -25.1401 -16.4682 -22.2248 -19.3673 37.054 -15.6002 37.9116 -11.1927 TIMING: 48093000 CPU: 87212.4, 0.0092761/step Wall: 87212.4, 0.0092761/step, 4.91376 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48093000 1917.4915 10409.5750 6832.6365 91.8174 -81513.6498 421.3557 0.0000 0.0000 24597.7825 -37242.9913 312.5918 -61840.7737 -37059.4747 309.7653 -27.7235 -4.9154 349424.1045 -9.2889 -9.5000 PRESSURE: 48093500 -66.4535 10.6098 12.5467 10.6098 393.071 -23.4761 12.5467 -23.4761 -415.266 GPRESSURE: 48093500 34.005 164.814 11.0762 -81.9614 324.978 -90.7886 91.3445 15.1234 -401.042 PRESSAVG: 48093500 8.19866 10.4608 22.489 10.4608 -50.2087 41.5187 22.489 41.5187 -14.183 GPRESSAVG: 48093500 7.96067 11.5309 24.2827 9.0648 -52.8025 39.7483 21.3091 41.4092 -13.3579 TIMING: 48093500 CPU: 87217, 0.00930697/step Wall: 87217, 0.00930697/step, 4.92882 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48093500 1884.0276 10339.5784 6817.3936 99.8385 -81500.8339 646.8805 0.0000 0.0000 24225.0402 -37488.0751 307.8550 -61713.1153 -37316.0088 308.5601 -29.5494 -14.0195 350337.2891 -18.7310 -19.3999 LDB: ============= START OF LOAD BALANCING ============== 87221.3 LDB: ============== END OF LOAD BALANCING =============== 87221.3 LDB: =============== DONE WITH MIGRATION ================ 87221.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87221.7 LDB: Largest compute 1084 load 0.042566 is 13.0% of average load 0.327659 LDB: Average compute 0.011203 is 3.4% of average load 0.327659 LDB: TIME 87221.7 LOAD: AVG 0.327659 MAX 0.360844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87221.7 LOAD: AVG 0.327659 MAX 0.360844 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87221.7 LOAD: AVG 0.327659 MAX 0.345345 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87221.7 LDB: =============== DONE WITH MIGRATION ================ 87221.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48094000 -486.458 -85.4836 2.90631 -85.4836 690.624 230.903 2.90631 230.903 65.6598 GPRESSURE: 48094000 -334.951 -74.9825 64.635 109.934 701.805 116.829 -31.6187 299.177 25.7793 PRESSAVG: 48094000 76.193 -23.3892 -15.1963 -23.3892 -68.8952 72.997 -15.1963 72.997 11.5253 GPRESSAVG: 48094000 75.2058 -23.8825 -15.2692 -23.666 -67.8944 72.6791 -15.0576 73.2174 10.0204 TIMING: 48094000 CPU: 87221.7, 0.009325/step Wall: 87221.7, 0.00932501/step, 4.93707 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48094000 1865.0308 10342.8756 6859.7909 96.5606 -81435.7925 537.8678 0.0000 0.0000 24454.0356 -37279.6313 310.7651 -61733.6668 -37104.3556 308.7538 89.9419 130.8778 351477.9426 6.2744 5.7773 PRESSURE: 48094500 -220.928 -190.807 385.869 -190.807 183.947 83.9325 385.869 83.9325 267.33 GPRESSURE: 48094500 -206.266 -206.209 466.638 -295.51 210.166 126.33 288.094 119.358 257.698 PRESSAVG: 48094500 34.7749 27.5252 -6.19922 27.5252 -31.341 2.6778 -6.19922 2.6778 37.6757 GPRESSAVG: 48094500 33.1546 28.9083 -5.06866 27.8217 -31.1629 4.33568 -6.48559 3.74646 38.2229 TIMING: 48094500 CPU: 87226.3, 0.00924518/step Wall: 87226.3, 0.00924518/step, 4.89353 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48094500 1910.5811 10290.0662 6873.0439 85.0487 -81338.7773 527.9055 0.0000 0.0000 24344.6088 -37307.5231 309.3745 -61652.1319 -37131.4306 309.3799 76.7827 87.1996 349864.8037 13.7032 13.4048 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 186.448 122.549 -92.459 122.549 -201.959 -14.1358 -92.459 -14.1358 41.7156 GPRESSURE: 48095000 134.713 142.195 -22.9292 140.87 31.6349 -93.5187 -73.0104 173.756 -78.4654 PRESSAVG: 48095000 52.4692 34.2281 10.7431 34.2281 -51.7984 24.8998 10.7431 24.8998 -12.3278 GPRESSAVG: 48095000 51.6039 33.029 9.02872 34.6321 -50.9965 23.0964 10.8113 25.8821 -12.9457 TIMING: 48095000 CPU: 87230.9, 0.00928152/step Wall: 87230.9, 0.00928152/step, 4.91147 hours remaining, 3944.851562 MB of memory 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 1888.7304 10538.6979 6858.3579 90.8516 -81178.6057 451.5741 0.0000 0.0000 24664.0842 -36686.3095 313.4344 -61350.3937 -36512.4548 310.3355 8.7350 29.2940 351025.0732 -3.8857 -4.1128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48095000 LDB: ============= START OF LOAD BALANCING ============== 87236.2 LDB: ============== END OF LOAD BALANCING =============== 87236.2 LDB: =============== DONE WITH MIGRATION ================ 87236.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87236.6 LDB: Largest compute 3084 load 0.042682 is 13.0% of average load 0.328448 LDB: Average compute 0.011218 is 3.4% of average load 0.328448 LDB: TIME 87236.6 LOAD: AVG 0.328448 MAX 0.361027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87236.6 LOAD: AVG 0.328448 MAX 0.361027 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87236.6 LOAD: AVG 0.328448 MAX 0.3462 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87236.6 LDB: =============== DONE WITH MIGRATION ================ 87236.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48095500 114.048 -76.1215 -141.674 -76.1215 -72.9195 16.0892 -141.674 16.0892 321.645 GPRESSURE: 48095500 137.881 4.09483 -76.7623 56.6057 -40.1932 45.7632 196.502 -85.544 336.073 PRESSAVG: 48095500 53.8415 39.6213 -5.71838 39.6213 -74.3671 9.99447 -5.71838 9.99447 12.7957 GPRESSAVG: 48095500 52.385 41.978 -5.21166 38.9841 -72.2515 9.09905 -4.21465 9.15026 12.1239 TIMING: 48095500 CPU: 87235.6, 0.0093003/step Wall: 87235.6, 0.0093003/step, 4.92012 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48095500 1931.9784 10473.6246 6927.5147 88.2368 -81148.6277 530.9644 0.0000 0.0000 24528.1064 -36668.2025 311.7064 -61196.3089 -36487.2273 311.6358 120.9244 144.5868 350799.7143 -2.5767 -2.5809 PRESSURE: 48096000 205.649 108.936 214.148 108.936 203.231 -121.524 214.148 -121.524 927.281 GPRESSURE: 48096000 295.601 168.17 191.64 68.4636 265.242 -177.144 50.2717 70.4105 791.277 PRESSAVG: 48096000 -4.18495 -3.41418 -21.924 -3.41418 7.50972 15.7708 -21.924 15.7708 -23.3806 GPRESSAVG: 48096000 -4.63703 -5.67441 -23.661 -2.28535 7.74867 16.27 -25.6681 17.5172 -22.7209 TIMING: 48096000 CPU: 87240.2, 0.00928004/step Wall: 87240.2, 0.00928004/step, 4.90811 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48096000 1886.5040 10410.3086 6903.5980 95.2921 -81122.1193 532.1908 0.0000 0.0000 24356.6042 -36937.6217 309.5269 -61294.2259 -36753.8881 311.1582 445.3871 450.7065 350507.9740 -6.6853 -6.5364 PRESSURE: 48096500 570.727 -217.886 -368.478 -217.886 353.08 -310.812 -368.478 -310.812 180.518 GPRESSURE: 48096500 548.385 -177.576 -266.902 -287.771 277.045 -294.485 -442.917 -385.938 221.601 PRESSAVG: 48096500 -24.8981 62.4927 2.38435 62.4927 61.0239 83.4019 2.38435 83.4019 -27.91 GPRESSAVG: 48096500 -22.8669 64.6936 4.35515 61.6644 59.1733 84.2036 3.33144 84.2839 -28.309 TIMING: 48096500 CPU: 87244.9, 0.00925567/step Wall: 87244.9, 0.00925567/step, 4.89394 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48096500 1939.4938 10349.7988 6891.7457 85.1514 -81255.1614 539.9632 0.0000 0.0000 24523.5027 -36925.5059 311.6479 -61449.0086 -36737.2708 311.1450 368.1084 349.0102 349690.4621 2.7386 2.6658 LDB: ============= START OF LOAD BALANCING ============== 87251 LDB: ============== END OF LOAD BALANCING =============== 87251 LDB: =============== DONE WITH MIGRATION ================ 87251 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87251.4 LDB: Largest compute 3084 load 0.047400 is 14.4% of average load 0.329139 LDB: Average compute 0.011256 is 3.4% of average load 0.329139 LDB: TIME 87251.4 LOAD: AVG 0.329139 MAX 0.355754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87251.4 LOAD: AVG 0.329139 MAX 0.355754 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87251.4 LOAD: AVG 0.329139 MAX 0.34696 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87251.4 LDB: =============== DONE WITH MIGRATION ================ 87251.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48097000 170.352 247.48 23.3052 247.48 10.7329 24.0918 23.3052 24.0918 153.1 GPRESSURE: 48097000 150.096 213.527 164.127 208.832 56.708 42.5324 -91.0423 -57.6083 270.563 PRESSAVG: 48097000 -12.1348 -25.7951 45.7414 -25.7951 -38.3112 74.3527 45.7414 74.3527 11.4439 GPRESSAVG: 48097000 -11.6302 -27.4336 45.8902 -24.3314 -37.0792 73.1641 44.8888 73.8472 12.3383 TIMING: 48097000 CPU: 87249.5, 0.00928155/step Wall: 87249.5, 0.00928155/step, 4.90633 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48097000 1858.6101 10416.5483 6885.3934 76.7309 -81329.3376 625.5769 0.0000 0.0000 24580.1747 -36886.3033 312.3681 -61466.4780 -36709.5533 310.9622 111.3953 159.1224 349916.2180 -13.0007 -12.1237 PRESSURE: 48097500 422.5 242.672 -51.2162 242.672 494.562 280.918 -51.2162 280.918 355.969 GPRESSURE: 48097500 453.404 548.225 -221.68 241.503 435.719 174.156 -48.411 216.466 408.654 PRESSAVG: 48097500 47.5368 31.5021 7.19979 31.5021 17.0807 -40.9298 7.19979 -40.9298 12.8998 GPRESSAVG: 48097500 45.8299 32.7274 6.90304 30.5059 14.9015 -40.7702 7.49055 -41.8083 13.5935 TIMING: 48097500 CPU: 87254.1, 0.00926825/step Wall: 87254.1, 0.00926825/step, 4.89801 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48097500 1890.4359 10400.1679 6913.5844 96.0007 -81720.0960 811.8966 0.0000 0.0000 24433.8636 -37174.1468 310.5087 -61608.0104 -36996.4298 310.3997 424.3436 432.5926 348544.3472 25.8391 24.7750 PRESSURE: 48098000 -450.477 -75.0339 287.319 -75.0339 -149.177 197.111 287.319 197.111 -301.912 GPRESSURE: 48098000 -368.076 11.0879 210.125 -100.456 -131.52 138.557 303.138 236.688 -276.697 PRESSAVG: 48098000 -41.2324 17.2733 69.1177 17.2733 37.5502 35.6788 69.1177 35.6788 -37.7857 GPRESSAVG: 48098000 -40.8982 17.3699 69.606 17.6818 36.997 35.0411 70.1491 35.5655 -38.1013 TIMING: 48098000 CPU: 87258.8, 0.00930967/step Wall: 87258.8, 0.00930967/step, 4.91861 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48098000 1902.3676 10465.3884 6898.5214 81.8135 -81514.8857 560.7693 0.0000 0.0000 24260.2470 -37345.7784 308.3024 -61606.0254 -37174.3870 309.4100 -300.5219 -258.7644 350786.4784 -13.8226 -14.0009 PRESSURE: 48098500 -222.626 -153.785 13.1391 -153.785 -208.502 144.224 13.1391 144.224 -268.1 GPRESSURE: 48098500 -214.549 -211.801 62.1935 -148.402 -208.958 138.506 103.932 187.322 -260.854 PRESSAVG: 48098500 -46.2799 -38.5267 -47.9652 -38.5267 27.9205 1.67023 -47.9652 1.67023 13.8203 GPRESSAVG: 48098500 -44.528 -40.4726 -47.5508 -38.9663 29.3265 2.11062 -47.675 -0.230441 13.3948 TIMING: 48098500 CPU: 87263.4, 0.00927176/step Wall: 87263.4, 0.00927176/step, 4.89729 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48098500 1872.8631 10522.5716 6911.5612 97.0331 -81483.9272 680.0568 0.0000 0.0000 24417.3269 -36982.5144 310.2986 -61399.8413 -36800.5304 310.6910 -233.0760 -228.1205 350311.0485 -1.5131 -0.6022 LDB: ============= START OF LOAD BALANCING ============== 87265.9 LDB: ============== END OF LOAD BALANCING =============== 87265.9 LDB: =============== DONE WITH MIGRATION ================ 87265.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87266.3 LDB: Largest compute 454 load 0.045273 is 13.8% of average load 0.328917 LDB: Average compute 0.011223 is 3.4% of average load 0.328917 LDB: TIME 87266.3 LOAD: AVG 0.328917 MAX 0.354842 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87266.3 LOAD: AVG 0.328917 MAX 0.354842 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87266.3 LOAD: AVG 0.328917 MAX 0.346752 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87266.3 LDB: =============== DONE WITH MIGRATION ================ 87266.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48099000 222.337 231.947 -152.753 231.947 -73.8286 -87.4718 -152.753 -87.4718 348.122 GPRESSURE: 48099000 153.741 89.2876 -36.3346 358.962 4.87422 -84.6756 -225.746 -173.974 367.156 PRESSAVG: 48099000 -2.88567 22.8888 -8.9843 22.8888 -4.17221 -17.3551 -8.9843 -17.3551 -6.26606 GPRESSAVG: 48099000 -4.71178 23.8286 -9.97757 22.5889 -4.02552 -16.3315 -7.48832 -18.098 -6.77345 TIMING: 48099000 CPU: 87268.1, 0.00932689/step Wall: 87268.1, 0.00932689/step, 4.92512 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48099000 1904.9050 10565.5756 6894.2148 92.9941 -81364.1918 646.3409 0.0000 0.0000 24395.6528 -36864.5086 310.0231 -61260.1615 -36688.9618 310.2124 165.5434 175.2571 349212.8937 -4.4413 -5.1702 PRESSURE: 48099500 328.893 68.8931 81.0833 68.8931 45.5156 41.4616 81.0833 41.4616 -119.989 GPRESSURE: 48099500 191.729 18.7042 -148.639 128.792 123.891 -97.1425 -112.879 155.305 -13.1593 PRESSAVG: 48099500 -13.5501 -70.6003 -37.6601 -70.6003 35.2243 18.0023 -37.6601 18.0023 -8.38543 GPRESSAVG: 48099500 -12.8522 -71.0681 -35.7653 -70.0646 34.3664 16.8471 -39.5995 19.2375 -8.46647 TIMING: 48099500 CPU: 87272.8, 0.00933797/step Wall: 87272.8, 0.00933797/step, 4.92967 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48099500 1856.2801 10456.2495 6952.9210 101.5064 -81037.3063 458.4685 0.0000 0.0000 24506.4458 -36705.4351 311.4311 -61211.8809 -36526.0982 311.0242 84.8064 100.8204 350513.0634 4.4296 4.3492 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 -40.422 -244.688 -90.8122 -244.688 11.4131 149.763 -90.8122 149.763 174.309 GPRESSURE: 48100000 -49.2129 -173.002 -144.761 -310.265 -37.5237 408.426 -109.872 96.174 294.201 PRESSAVG: 48100000 -57.4498 -5.59323 -8.87699 -5.59323 46.2109 -0.208624 -8.87699 -0.208624 -31.5874 GPRESSAVG: 48100000 -57.5794 -3.36374 -8.90584 -5.37278 46.3771 -0.796631 -10.1596 -0.619575 -31.639 TIMING: 48100000 CPU: 87277.4, 0.00931811/step Wall: 87277.4, 0.00931811/step, 4.91789 hours remaining, 3944.851562 MB of memory 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 1898.4197 10391.7952 6940.4365 82.5630 -81114.9300 521.8275 0.0000 0.0000 24438.8635 -36841.0247 310.5723 -61279.8882 -36667.0864 310.8259 48.4333 69.1548 351304.2877 -14.2754 -14.2804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48100000 LDB: ============= START OF LOAD BALANCING ============== 87280.8 LDB: ============== END OF LOAD BALANCING =============== 87280.8 LDB: =============== DONE WITH MIGRATION ================ 87280.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87281.2 LDB: Largest compute 1898 load 0.044425 is 13.5% of average load 0.328349 LDB: Average compute 0.011214 is 3.4% of average load 0.328349 LDB: TIME 87281.2 LOAD: AVG 0.328349 MAX 0.353049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87281.2 LOAD: AVG 0.328349 MAX 0.353049 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87281.2 LOAD: AVG 0.328349 MAX 0.345852 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87281.2 LDB: =============== DONE WITH MIGRATION ================ 87281.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48100500 482.328 -18.799 -174.642 -18.799 486.28 -247.619 -174.642 -247.619 559.951 GPRESSURE: 48100500 455.524 -10.1922 -7.87092 -24.3486 601.873 -75.4731 40.6482 -274.704 565.752 PRESSAVG: 48100500 -24.333 -28.1366 10.665 -28.1366 33.7974 19.1178 10.665 19.1178 -19.5835 GPRESSAVG: 48100500 -24.7711 -29.15 10.6453 -27.4371 35.2199 19.5453 12.0141 19.7451 -19.4044 TIMING: 48100500 CPU: 87282.1, 0.00930412/step Wall: 87282.1, 0.00930413/step, 4.90922 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48100500 1888.2461 10442.8733 6888.0310 95.9673 -81456.4317 645.3298 0.0000 0.0000 24417.6182 -37078.3660 310.3023 -61495.9842 -36910.8679 310.5268 509.5196 541.0496 350021.8489 -3.3730 -2.9852 PRESSURE: 48101000 -109.264 -140.704 -130.892 -140.704 44.6242 -127.664 -130.892 -127.664 485.293 GPRESSURE: 48101000 -145.273 -199.567 -383.71 -105.226 -14.6579 31.1422 -97.8978 -157.83 591.175 PRESSAVG: 48101000 -44.1195 -70.408 -13.7735 -70.408 47.6879 0.389968 -13.7735 0.389969 -13.1371 GPRESSAVG: 48101000 -44.8414 -70.1318 -13.8326 -72.2775 48.2606 2.87008 -12.7525 0.0467058 -12.5597 TIMING: 48101000 CPU: 87286.7, 0.00929037/step Wall: 87286.7, 0.00929037/step, 4.90067 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48101000 1933.3718 10370.4749 6935.2208 87.0872 -81295.2484 563.3437 0.0000 0.0000 24358.1679 -37047.5821 309.5468 -61405.7500 -36860.1710 310.3809 140.2177 143.7479 350289.1125 -3.1896 -3.0468 PRESSURE: 48101500 -195.601 24.4604 148.09 24.4604 230.282 144.364 148.09 144.364 -68.1909 GPRESSURE: 48101500 -150.699 155.503 62.7816 84.6005 236.979 -41.1201 168.681 217.603 -99.6384 PRESSAVG: 48101500 28.6478 -89.7659 0.530305 -89.7659 0.228373 -32.0279 0.530305 -32.0279 -13.5778 GPRESSAVG: 48101500 29.8949 -89.6326 1.09527 -91.2857 1.223 -32.2769 0.578655 -33.8984 -13.389 TIMING: 48101500 CPU: 87291.4, 0.00930152/step Wall: 87291.4, 0.00930152/step, 4.90526 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48101500 1885.0319 10468.6126 6900.8430 78.9155 -81242.2428 369.0013 0.0000 0.0000 24592.8570 -36946.9814 312.5292 -61539.8384 -36761.8934 310.3014 -11.1700 -4.4527 349855.6311 5.0995 5.9096 LDB: ============= START OF LOAD BALANCING ============== 87295.7 LDB: ============== END OF LOAD BALANCING =============== 87295.7 LDB: =============== DONE WITH MIGRATION ================ 87295.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87296.1 LDB: Largest compute 3083 load 0.046511 is 14.1% of average load 0.328881 LDB: Average compute 0.011253 is 3.4% of average load 0.328881 LDB: TIME 87296.1 LOAD: AVG 0.328881 MAX 0.358276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87296.1 LOAD: AVG 0.328881 MAX 0.358276 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87296.1 LOAD: AVG 0.328881 MAX 0.346572 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87296.1 LDB: =============== DONE WITH MIGRATION ================ 87296.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48102000 -279.272 -29.8746 -51.4632 -29.8746 -855.354 -73.1266 -51.4632 -73.1266 460.799 GPRESSURE: 48102000 -193.194 -78.131 -69.7444 -27.4891 -713.311 -137.241 -135.633 -33.6133 324.094 PRESSAVG: 48102000 18.0704 -62.1926 59.4076 -62.1926 -9.2024 27.9017 59.4076 27.9017 -11.0932 GPRESSAVG: 48102000 17.7752 -62.1484 58.3892 -62.9278 -9.67996 26.8912 58.3654 31.1252 -11.054 TIMING: 48102000 CPU: 87296, 0.00933634/step Wall: 87296, 0.00933634/step, 4.92232 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48102000 1923.5681 10433.7632 6856.2128 101.2296 -81258.9556 586.5053 0.0000 0.0000 24370.4839 -36987.1926 309.7033 -61357.6765 -36805.3617 310.4858 -224.6089 -194.1371 351691.6026 -0.7417 -0.9863 PRESSURE: 48102500 124.272 -101.744 647.13 -101.744 29.4643 -118.499 647.13 -118.499 231.519 GPRESSURE: 48102500 122.046 -146.418 638.882 -28.5343 152.362 -21.3187 554.45 -101.682 245.761 PRESSAVG: 48102500 -44.0479 -53.8684 -5.8959 -53.8684 34.4796 57.5276 -5.8959 57.5276 8.32003 GPRESSAVG: 48102500 -45.7332 -53.581 -6.57537 -53.8229 34.5361 59.009 -4.52891 55.8074 7.27898 TIMING: 48102500 CPU: 87300.7, 0.0092724/step Wall: 87300.7, 0.0092724/step, 4.88733 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48102500 1875.1571 10496.3226 6875.5991 89.9383 -81402.0649 735.1087 0.0000 0.0000 24454.5149 -36875.4242 310.7712 -61329.9391 -36702.3299 311.7181 128.4184 173.3899 349708.3162 -0.4161 -1.3060 PRESSURE: 48103000 -288.057 -90.9195 -24.7734 -90.9195 -374.812 227.209 -24.7734 227.209 373.656 GPRESSURE: 48103000 -308.911 -254.464 -161.764 -156.412 -245.583 199.944 47.715 64.5137 282.941 PRESSAVG: 48103000 -6.04986 -43.0878 -7.00324 -43.0878 31.5192 -4.47095 -7.00324 -4.47095 11.7505 GPRESSAVG: 48103000 -4.31892 -43.5417 -7.69531 -42.98 31.4417 -6.17401 -7.76705 -3.90092 14.2619 TIMING: 48103000 CPU: 87305.3, 0.0092924/step Wall: 87305.3, 0.0092924/step, 4.89658 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48103000 1938.3700 10344.9521 6875.4570 98.6083 -81154.4380 386.1938 0.0000 0.0000 24319.8244 -37191.0324 309.0595 -61510.8568 -37008.1642 310.0817 -96.4042 -90.5179 350380.8209 12.4066 13.7949 LDB: ============= START OF LOAD BALANCING ============== 87310.6 LDB: ============== END OF LOAD BALANCING =============== 87310.6 LDB: =============== DONE WITH MIGRATION ================ 87310.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87311 LDB: Largest compute 3083 load 0.043613 is 13.2% of average load 0.329235 LDB: Average compute 0.011260 is 3.4% of average load 0.329235 LDB: TIME 87311 LOAD: AVG 0.329235 MAX 0.3589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87311 LOAD: AVG 0.329235 MAX 0.3589 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87311 LOAD: AVG 0.329235 MAX 0.346811 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87311 LDB: =============== DONE WITH MIGRATION ================ 87311 Info: useSync: 1 useProxySync: 0 PRESSURE: 48103500 -307.755 174.057 87.6938 174.057 -502.142 -155.02 87.6938 -155.02 206.378 GPRESSURE: 48103500 -246.614 158.696 77.4402 160.816 -445.361 -20.6672 -16.9769 -40.9347 174.19 PRESSAVG: 48103500 -38.8148 -76.1478 -0.37736 -76.1478 17.2843 4.71464 -0.37736 4.71464 -10.4844 GPRESSAVG: 48103500 -38.964 -76.9249 -1.02323 -74.6115 16.557 3.12748 -0.00390727 6.35417 -10.3465 TIMING: 48103500 CPU: 87310, 0.00934763/step Wall: 87310, 0.00934764/step, 4.92439 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48103500 1892.8178 10427.8588 6889.0352 93.0454 -81166.5189 422.7044 0.0000 0.0000 24486.6096 -36954.4477 311.1790 -61441.0573 -36767.9664 310.7094 -201.1732 -172.5950 351098.5837 -10.6716 -10.9178 PRESSURE: 48104000 198.725 253.695 240.635 253.695 100.811 164.174 240.635 164.174 116.618 GPRESSURE: 48104000 41.6393 379.673 244.859 389.424 299.105 173.226 -15.6695 63.9186 184.094 PRESSAVG: 48104000 1.79604 -27.3844 12.5083 -27.3844 -10.9214 27.8111 12.5083 27.8111 2.75105 GPRESSAVG: 48104000 2.59079 -26.7118 10.9603 -28.1239 -10.5626 27.1529 11.4161 28.3968 3.30575 TIMING: 48104000 CPU: 87314.6, 0.0092771/step Wall: 87314.6, 0.0092771/step, 4.88594 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48104000 1927.8288 10513.3300 6892.4935 85.4106 -81470.0711 517.9478 0.0000 0.0000 24501.3613 -37031.6990 311.3665 -61533.0604 -36853.5668 310.4626 138.7181 174.9461 349600.4929 -2.1248 -1.5553 PRESSURE: 48104500 -640.913 52.1749 102.716 52.1749 -97.2171 281.559 102.716 281.559 -405.739 GPRESSURE: 48104500 -533.931 106.674 -76.8214 218.052 -281.508 68.0725 50.5885 281.487 -286.634 PRESSAVG: 48104500 -35.7351 -36.5638 24.7687 -36.5638 10.0042 -26.0056 24.7687 -26.0056 -10.628 GPRESSAVG: 48104500 -35.4009 -36.298 26.257 -33.9045 7.77222 -26.0609 25.3715 -25.8337 -10.5889 TIMING: 48104500 CPU: 87319.3, 0.00927606/step Wall: 87319.3, 0.00927606/step, 4.8841 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48104500 1862.6873 10486.6181 6884.9259 93.0318 -81272.0181 366.0872 0.0000 0.0000 24377.9955 -37200.6723 309.7987 -61578.6678 -37013.6781 310.9030 -381.2897 -367.3575 349787.5147 -12.1196 -12.7392 LDB: ============= START OF LOAD BALANCING ============== 87325.4 LDB: ============== END OF LOAD BALANCING =============== 87325.4 LDB: =============== DONE WITH MIGRATION ================ 87325.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87325.8 LDB: Largest compute 666 load 0.043396 is 13.2% of average load 0.329160 LDB: Average compute 0.011219 is 3.4% of average load 0.329160 LDB: TIME 87325.8 LOAD: AVG 0.32916 MAX 0.353799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87325.8 LOAD: AVG 0.32916 MAX 0.353799 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87325.8 LOAD: AVG 0.32916 MAX 0.346745 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87325.8 LDB: =============== DONE WITH MIGRATION ================ 87325.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48105000 WRITING COORDINATES TO RESTART FILE AT STEP 48105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48105000 303.824 92.6993 124.336 92.6993 -6.4006 -400.426 124.336 -400.426 -212.208 GPRESSURE: 48105000 255.891 -31.2943 268.336 113.51 -44.6302 -418.179 -24.4335 -7.93899 -64.8111 PRESSAVG: 48105000 -24.6669 23.3136 19.1323 23.3136 -13.9022 63.8678 19.1323 63.8678 6.56656 GPRESSAVG: 48105000 -26.3963 25.1256 19.1207 24.4438 -13.2043 63.891 21.3004 63.9471 5.53446 TIMING: 48105000 CPU: 87323.9, 0.00932166/step Wall: 87323.9, 0.00932166/step, 4.90682 hours remaining, 3944.851562 MB of memory 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 1909.5575 10428.1198 6859.2129 83.0726 -81460.0325 679.7946 0.0000 0.0000 24580.5842 -36919.6909 312.3733 -61500.2751 -36737.5234 310.1859 28.4053 48.8165 350020.6131 -10.6675 -11.3554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48105000 PRESSURE: 48105500 -214.122 176.088 99.8772 176.088 -258.646 -142.102 99.8772 -142.102 -100.421 GPRESSURE: 48105500 -285.943 58.296 305.909 196.877 -212.547 -96.3938 -40.7691 -195.315 -43.191 PRESSAVG: 48105500 -23.1517 -17.8576 78.1074 -17.8576 -16.5161 54.6164 78.1074 54.6164 -4.23535 GPRESSAVG: 48105500 -19.9522 -18.5772 79.2923 -16.7555 -16.9565 55.42 77.8439 53.1982 -4.45918 TIMING: 48105500 CPU: 87328.6, 0.00928507/step Wall: 87328.6, 0.00928507/step, 4.88627 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48105500 1857.3547 10432.0195 6900.9819 88.9336 -81601.8848 689.3290 0.0000 0.0000 24526.3713 -37106.8949 311.6843 -61633.2661 -36924.7817 311.1979 -191.0629 -180.5605 350310.3468 -14.6344 -13.7893 PRESSURE: 48106000 142.098 -21.5453 271.038 -21.5453 128.257 -88.0686 271.038 -88.0686 -28.5444 GPRESSURE: 48106000 162.561 -3.21739 121.616 70.3983 173.772 -366.334 488.969 107.213 15.0941 PRESSAVG: 48106000 -11.907 -14.1006 59.6312 -14.1006 -17.9001 25.1873 59.6312 25.1873 4.98113 GPRESSAVG: 48106000 -12.7287 -12.3856 58.1208 -13.9333 -18.6763 24.4755 59.5874 25.8647 4.64547 TIMING: 48106000 CPU: 87333.2, 0.00932255/step Wall: 87333.2, 0.00932256/step, 4.9047 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48106000 1852.3638 10524.0710 6866.0816 90.3387 -81283.7664 497.3290 0.0000 0.0000 24351.4806 -37102.1018 309.4618 -61453.5825 -36931.2164 310.3014 80.6035 117.1421 350822.8347 -8.2753 -8.9198 PRESSURE: 48106500 162.049 94.5254 -121.726 94.5254 -11.9416 56.7887 -121.726 56.7887 -259.825 GPRESSURE: 48106500 220.769 -4.78049 -41.6656 -106.516 -6.85082 -28.9804 -381.409 135.574 -274.614 PRESSAVG: 48106500 35.9867 4.19497 9.05755 4.19497 -55.931 -31.2081 9.05755 -31.2081 -12.7683 GPRESSAVG: 48106500 34.4747 3.56447 10.6916 3.61891 -55.6121 -30.9134 11.3158 -31.5766 -12.1778 TIMING: 48106500 CPU: 87337.9, 0.00932309/step Wall: 87337.9, 0.00932309/step, 4.90369 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48106500 1938.9486 10435.9475 6898.8069 94.2111 -81473.7688 621.1820 0.0000 0.0000 24568.5257 -36916.1471 312.2200 -61484.6728 -36737.4432 311.1835 -36.5727 -20.2319 348668.8033 -10.9042 -11.1051 LDB: ============= START OF LOAD BALANCING ============== 87340.4 LDB: ============== END OF LOAD BALANCING =============== 87340.4 LDB: =============== DONE WITH MIGRATION ================ 87340.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87340.7 LDB: Largest compute 502 load 0.045685 is 13.9% of average load 0.329343 LDB: Average compute 0.011244 is 3.4% of average load 0.329343 LDB: TIME 87340.7 LOAD: AVG 0.329343 MAX 0.35258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87340.7 LOAD: AVG 0.329343 MAX 0.35258 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87340.7 LOAD: AVG 0.329343 MAX 0.3465 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87340.7 LDB: =============== DONE WITH MIGRATION ================ 87340.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48107000 87.568 104.346 47.7827 104.346 -57.989 117.783 47.7827 117.783 -17.0597 GPRESSURE: 48107000 80.0512 174.69 -238.003 75.9184 36.6839 148.189 94.9699 87.8403 -137.801 PRESSAVG: 48107000 49.6004 -18.2842 -30.0768 -18.2842 -12.4848 48.4255 -30.0768 48.4255 -20.4635 GPRESSAVG: 48107000 48.7042 -20.1046 -31.5117 -17.9748 -11.9419 49.2673 -30.2635 44.6896 -21.452 TIMING: 48107000 CPU: 87342.6, 0.00934576/step Wall: 87342.6, 0.00934576/step, 4.91431 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48107000 1897.4501 10533.3363 6882.0795 96.5969 -81637.6968 634.9905 0.0000 0.0000 24426.3065 -37166.9370 310.4127 -61593.2436 -36989.5992 310.5835 4.1731 -7.0220 348451.8901 5.5507 5.1034 PRESSURE: 48107500 147.958 -243.315 132.863 -243.315 127.072 -197.032 132.863 -197.032 -143.03 GPRESSURE: 48107500 298.656 -169.474 168.586 -151.812 39.1989 -269.831 18.8557 -89.8079 -168.162 PRESSAVG: 48107500 83.6261 -22.6555 25.798 -22.6555 -3.41919 -11.7613 25.798 -11.7613 9.91411 GPRESSAVG: 48107500 84.6182 -21.856 27.1216 -23.6389 -6.12152 -10.4819 25.9697 -13.9235 10.1106 TIMING: 48107500 CPU: 87347.2, 0.00927486/step Wall: 87347.2, 0.00927486/step, 4.87574 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48107500 1923.4189 10309.6799 6889.5853 86.5087 -81667.4446 563.4203 0.0000 0.0000 24360.5745 -37534.2570 309.5774 -61894.8315 -37361.4193 309.2103 44.0001 56.5642 347262.4079 30.0403 29.5358 PRESSURE: 48108000 -544.421 -11.6213 -55.0422 -11.6213 -483.197 -109.507 -55.0422 -109.507 -270.707 GPRESSURE: 48108000 -549.106 -38.3156 75.1422 -17.1674 -444.685 -165.605 -73.7633 12.0997 -310.551 PRESSAVG: 48108000 30.9439 -26.4703 9.25157 -26.4703 -18.6405 -14.3549 9.25157 -14.3549 7.19302 GPRESSAVG: 48108000 30.1422 -25.9199 9.87004 -25.4767 -17.3009 -13.16 10.4975 -12.0605 5.11132 TIMING: 48108000 CPU: 87351.8, 0.00923349/step Wall: 87351.8, 0.00923349/step, 4.85271 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48108000 1867.4435 10339.4071 6874.1570 79.7430 -81201.9135 293.1384 0.0000 0.0000 24179.9099 -37568.1146 307.2814 -61748.0245 -37400.5421 308.0857 -432.7748 -434.7808 350601.2964 6.4988 5.9842 LDB: ============= START OF LOAD BALANCING ============== 87355.2 LDB: ============== END OF LOAD BALANCING =============== 87355.2 LDB: =============== DONE WITH MIGRATION ================ 87355.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87355.6 LDB: Largest compute 3083 load 0.043031 is 13.1% of average load 0.329656 LDB: Average compute 0.011253 is 3.4% of average load 0.329656 LDB: TIME 87355.6 LOAD: AVG 0.329656 MAX 0.357616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87355.6 LOAD: AVG 0.329656 MAX 0.357616 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87355.6 LOAD: AVG 0.329656 MAX 0.346923 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87355.6 LDB: =============== DONE WITH MIGRATION ================ 87355.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48108500 711.695 -83.2016 155.092 -83.2016 382.323 394.215 155.092 394.215 221.97 GPRESSURE: 48108500 706.051 -244.249 382.688 -154.255 372.054 236.301 177.391 458.699 231.437 PRESSAVG: 48108500 30.3561 32.2009 18.5024 32.2009 -33.6208 36.1189 18.5024 36.1189 10.5832 GPRESSAVG: 48108500 29.4507 33.8234 17.0392 31.9287 -32.9321 34.9881 16.4805 35.8146 10.1729 TIMING: 48108500 CPU: 87356.5, 0.0093106/step Wall: 87356.5, 0.00931059/step, 4.89194 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48108500 1923.8797 10481.2831 6920.3209 81.5436 -81514.2080 717.9216 0.0000 0.0000 24327.0601 -37062.1989 309.1514 -61389.2590 -36882.0196 308.9704 438.6630 436.5140 349383.3320 2.4395 2.2305 PRESSURE: 48109000 -431.857 129.052 255.22 129.052 217.483 148.556 255.22 148.556 -27.3693 GPRESSURE: 48109000 -409.092 52.8823 226.848 49.0086 306.802 37.5059 201.156 -24.2018 -106.086 PRESSAVG: 48109000 -13.3279 -64.0785 49.4839 -64.0785 -26.1957 39.0528 49.4839 39.0528 24.9933 GPRESSAVG: 48109000 -11.6098 -65.7445 48.6168 -63.7211 -28.8957 39.3695 50.6778 39.6751 26.5379 TIMING: 48109000 CPU: 87361.1, 0.00931604/step Wall: 87361.1, 0.00931604/step, 4.89351 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48109000 1912.0019 10432.8593 6847.5830 100.7762 -81329.4067 501.2170 0.0000 0.0000 24436.6199 -37098.3495 310.5437 -61534.9694 -36907.2074 310.8101 -80.5812 -69.4588 349002.9499 -4.8434 -4.6559 PRESSURE: 48109500 -118.499 -147.658 44.9092 -147.658 291.023 -13.6172 44.9092 -13.6172 762.63 GPRESSURE: 48109500 8.69861 -114.129 151.7 -172.862 434.478 -132.147 270.791 52.6869 620.962 PRESSAVG: 48109500 2.94553 -46.4688 31.9093 -46.4688 59.324 79.3337 31.9093 79.3337 36.8254 GPRESSAVG: 48109500 3.12118 -46.2952 30.6568 -48.8364 61.041 77.2611 30.8722 80.0612 34.8664 TIMING: 48109500 CPU: 87365.8, 0.00932174/step Wall: 87365.8, 0.00932174/step, 4.89521 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48109500 1888.3433 10463.9746 6902.0970 95.2582 -81442.7375 582.5964 0.0000 0.0000 24422.2129 -37088.2550 310.3607 -61510.4679 -36901.8509 310.0590 311.7177 354.7129 349749.9434 33.0316 33.0095 LDB: ============= START OF LOAD BALANCING ============== 87370.1 LDB: ============== END OF LOAD BALANCING =============== 87370.1 LDB: =============== DONE WITH MIGRATION ================ 87370.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87370.5 LDB: Largest compute 3083 load 0.043653 is 13.3% of average load 0.328664 LDB: Average compute 0.011226 is 3.4% of average load 0.328664 LDB: TIME 87370.5 LOAD: AVG 0.328664 MAX 0.357282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87370.5 LOAD: AVG 0.328664 MAX 0.357282 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87370.5 LOAD: AVG 0.328664 MAX 0.345798 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87370.5 LDB: =============== DONE WITH MIGRATION ================ 87370.5 Info: useSync: 1 useProxySync: 0 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 467.876 -45.4306 111.032 -45.4306 184.475 177.127 111.032 177.127 394.07 GPRESSURE: 48110000 583.174 70.0401 117.092 -23.4623 218.414 272.967 -5.77703 108.649 253.223 PRESSAVG: 48110000 3.79762 -24.6227 -64.3066 -24.6227 19.3504 -0.841933 -64.3066 -0.841933 -11.6957 GPRESSAVG: 48110000 2.98079 -24.5388 -63.124 -23.5226 19.1283 1.55835 -62.4958 -2.47788 -9.65622 TIMING: 48110000 CPU: 87370.5, 0.0093366/step Wall: 87370.5, 0.0093366/step, 4.90171 hours remaining, 3944.851562 MB of memory 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 1934.4153 10378.5127 6853.8148 87.6286 -81711.6844 877.4351 0.0000 0.0000 24656.2539 -36923.6240 313.3349 -61579.8779 -36743.9108 310.2207 348.8070 351.6037 350038.4225 3.8175 4.1510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48110000 PRESSURE: 48110500 -80.2503 39.3482 -173.219 39.3482 -341.699 102.274 -173.219 102.274 561.325 GPRESSURE: 48110500 -57.6157 0.645899 -183.724 -96.9124 -237.418 -38.5382 -75.8067 292.988 431.379 PRESSAVG: 48110500 65.76 -41.6126 14.1957 -41.6126 -50.1982 22.1764 14.1957 22.1764 16.866 GPRESSAVG: 48110500 65.9051 -42.1265 14.6758 -41.1758 -48.2558 22.3486 15.3872 23.8236 13.1476 TIMING: 48110500 CPU: 87375.1, 0.00925509/step Wall: 87375.1, 0.00925509/step, 4.85764 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48110500 1888.8345 10441.3779 6920.7727 93.2142 -81585.0255 642.0057 0.0000 0.0000 24439.6400 -37159.1805 310.5821 -61598.8205 -36987.0294 310.5843 46.4585 45.4484 349951.5568 10.8093 10.2656 PRESSURE: 48111000 -136.244 46.2556 -454.863 46.2556 -30.356 72.1288 -454.863 72.1288 -273.231 GPRESSURE: 48111000 -67.1549 27.6765 -385.897 -7.8153 -5.84449 60.8473 -358.842 -10.3406 -308.134 PRESSAVG: 48111000 64.9216 -41.965 -23.6156 -41.965 -60.4348 -40.5808 -23.6156 -40.5808 2.98736 GPRESSAVG: 48111000 65.6608 -43.0599 -23.1719 -44.0562 -61.0603 -41.3739 -22.2958 -37.6365 4.32827 TIMING: 48111000 CPU: 87379.7, 0.00928746/step Wall: 87379.7, 0.00928746/step, 4.87333 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48111000 1882.2499 10396.7917 6877.5977 80.2181 -81708.0253 662.9688 0.0000 0.0000 24342.6919 -37465.5072 309.3501 -61808.1991 -37283.4280 309.2878 -146.6104 -127.0445 349788.4684 2.4914 2.9763 LDB: ============= START OF LOAD BALANCING ============== 87385 LDB: ============== END OF LOAD BALANCING =============== 87385 LDB: =============== DONE WITH MIGRATION ================ 87385 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87385.4 LDB: Largest compute 3084 load 0.047649 is 14.5% of average load 0.329674 LDB: Average compute 0.011261 is 3.4% of average load 0.329674 LDB: TIME 87385.4 LOAD: AVG 0.329674 MAX 0.353804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87385.4 LOAD: AVG 0.329674 MAX 0.353804 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87385.4 LOAD: AVG 0.329674 MAX 0.347473 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87385.4 LDB: =============== DONE WITH MIGRATION ================ 87385.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48111500 -205.003 -166.664 -175.451 -166.664 -432.285 -35.8849 -175.451 -35.8849 -832.513 GPRESSURE: 48111500 -328.045 -234.211 -150.132 -272.998 -312.721 -15.3143 -173.79 -39.1638 -763.36 PRESSAVG: 48111500 52.9567 -17.3224 19.8035 -17.3224 -71.6823 -22.3605 19.8035 -22.3605 -6.03551 GPRESSAVG: 48111500 51.5865 -15.8491 18.7085 -17.3113 -69.3145 -20.385 17.7985 -23.7673 -4.7528 TIMING: 48111500 CPU: 87384.4, 0.00934168/step Wall: 87384.4, 0.00934168/step, 4.90049 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48111500 1939.4189 10525.6213 6877.4981 81.1655 -81243.1346 603.9102 0.0000 0.0000 24312.6231 -36902.8976 308.9680 -61215.5207 -36727.6162 310.2730 -489.9335 -468.0422 350745.2794 -8.2537 -7.4936 PRESSURE: 48112000 50.35 -160.418 -79.8024 -160.418 359.761 -143.694 -79.8024 -143.694 402.22 GPRESSURE: 48112000 22.5703 -151.013 -138.148 -164.562 454.014 -200.315 -28.145 119.713 374.905 PRESSAVG: 48112000 17.747 -22.5911 23.1919 -22.5911 -25.9707 -39.5433 23.1919 -39.5433 13.1483 GPRESSAVG: 48112000 18.2912 -21.3311 21.2355 -24.4505 -25.6739 -38.9393 24.9007 -39.4694 11.4064 TIMING: 48112000 CPU: 87389, 0.00924934/step Wall: 87389, 0.00924934/step, 4.85077 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48112000 1908.6171 10449.2780 6881.6007 84.0871 -81466.4784 533.6331 0.0000 0.0000 24529.2890 -37079.9733 311.7214 -61609.2623 -36896.8003 311.3403 270.7771 283.8297 349520.8011 1.6415 1.3412 PRESSURE: 48112500 277.101 -68.2998 261.165 -68.2998 398.566 -73.2022 261.165 -73.2022 182.095 GPRESSURE: 48112500 442.964 -48.7501 260.287 -7.29706 369.2 -102.989 326.578 -4.01679 154.676 PRESSAVG: 48112500 61.1275 42.2669 29.6936 42.2669 -31.304 -36.4889 29.6936 -36.4889 7.06482 GPRESSAVG: 48112500 61.7378 39.9464 31.7783 42.6675 -31.4758 -37.9382 28.1463 -36.3617 7.30324 TIMING: 48112500 CPU: 87393.7, 0.00934063/step Wall: 87393.7, 0.00934063/step, 4.89734 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48112500 1862.4618 10447.3067 6888.5536 78.3533 -81537.5290 639.5022 0.0000 0.0000 24588.9694 -37032.3818 312.4798 -61621.3513 -36852.1393 310.4571 285.9207 322.2802 348009.7480 12.2961 12.5217 LDB: ============= START OF LOAD BALANCING ============== 87399.9 LDB: ============== END OF LOAD BALANCING =============== 87399.9 LDB: =============== DONE WITH MIGRATION ================ 87399.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87400.3 LDB: Largest compute 3083 load 0.045011 is 13.6% of average load 0.330947 LDB: Average compute 0.011297 is 3.4% of average load 0.330947 LDB: TIME 87400.3 LOAD: AVG 0.330947 MAX 0.358036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87400.3 LOAD: AVG 0.330947 MAX 0.358036 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87400.3 LOAD: AVG 0.330947 MAX 0.348809 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87400.3 LDB: =============== DONE WITH MIGRATION ================ 87400.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48113000 -148.992 -102.325 -220.662 -102.325 261.961 -331.196 -220.662 -331.196 836.528 GPRESSURE: 48113000 -31.7395 -85.2719 -316.187 -97.8534 277.867 -330.785 -127.182 -200.771 823 PRESSAVG: 48113000 63.1066 -20.0202 8.6699 -20.0202 -32.6367 -6.72919 8.6699 -6.72919 3.57844 GPRESSAVG: 48113000 63.6703 -19.4617 8.3246 -18.8891 -32.6459 -6.76056 10.3743 -6.18236 4.30838 TIMING: 48113000 CPU: 87398.4, 0.00946028/step Wall: 87398.4, 0.00946028/step, 4.95877 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48113000 1920.7353 10489.6121 6850.9813 83.6934 -81611.2208 624.9355 0.0000 0.0000 24482.6785 -37158.5846 311.1291 -61641.2631 -36974.7473 310.6918 316.4989 356.3758 349205.2149 11.3495 11.7776 PRESSURE: 48113500 498.928 -102.449 52.9304 -102.449 564.457 -42.5036 52.9304 -42.5036 -106.72 GPRESSURE: 48113500 661.356 -188.197 -71.4883 31.7422 387.379 31.9276 141.173 -242.927 13.8958 PRESSAVG: 48113500 87.343 -6.52083 -11.0879 -6.52083 -24.5426 -13.8943 -11.0879 -13.8943 -45.5144 GPRESSAVG: 48113500 86.2368 -8.54038 -11.9614 -5.03771 -25.0007 -13.9292 -11.8659 -14.8631 -46.4751 TIMING: 48113500 CPU: 87403.1, 0.00929041/step Wall: 87403.1, 0.00929041/step, 4.86843 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48113500 1896.1028 10450.4814 6837.4216 87.6032 -81503.7124 649.2392 0.0000 0.0000 24164.9113 -37417.9528 307.0908 -61582.8641 -37246.8375 309.5231 318.8885 354.2106 349925.8422 5.7620 4.9203 PRESSURE: 48114000 296.367 26.5832 -147.29 26.5832 -308.425 -146.92 -147.29 -146.92 -10.2873 GPRESSURE: 48114000 189.107 -58.0815 -16.5383 98.2363 -118.753 -221.598 -265.63 -112.168 -31.0654 PRESSAVG: 48114000 -43.9125 -18.1792 -23.7747 -18.1792 26.3203 -38.6506 -23.7747 -38.6506 2.80916 GPRESSAVG: 48114000 -43.1629 -17.5575 -23.8286 -17.9654 28.1249 -40.2199 -21.8118 -37.2344 3.22694 TIMING: 48114000 CPU: 87407.7, 0.00923294/step Wall: 87407.7, 0.00923294/step, 4.83704 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48114000 1870.4579 10316.4976 6887.3165 91.0756 -81344.9176 464.6972 0.0000 0.0000 24195.3976 -37519.4753 307.4783 -61714.8729 -37343.7792 307.5382 -7.4484 13.0961 349155.4078 -4.9277 -3.9370 PRESSURE: 48114500 455.258 235.593 -2.0382 235.593 -153.226 -442.801 -2.0382 -442.801 -242.14 GPRESSURE: 48114500 406.788 258.457 -32.1153 5.0289 -112.095 -225.836 144.817 -382.738 -236.387 PRESSAVG: 48114500 2.18544 -27.3077 14.1128 -27.3077 47.9311 17.7072 14.1128 17.7072 23.8159 GPRESSAVG: 48114500 0.111301 -28.3312 14.3543 -26.6895 46.5731 18.6292 13.0522 18.4935 24.2195 TIMING: 48114500 CPU: 87412.4, 0.00932844/step Wall: 87412.4, 0.00932844/step, 4.88577 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48114500 1879.5336 10292.6569 6838.5102 89.6094 -81410.2013 481.0447 0.0000 0.0000 24426.8815 -37401.9650 310.4200 -61828.8464 -37223.9418 308.5272 19.9639 19.4355 349820.3714 24.6441 23.6346 LDB: ============= START OF LOAD BALANCING ============== 87414.8 LDB: ============== END OF LOAD BALANCING =============== 87414.8 LDB: =============== DONE WITH MIGRATION ================ 87414.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87415.2 LDB: Largest compute 454 load 0.045528 is 13.8% of average load 0.330541 LDB: Average compute 0.011283 is 3.4% of average load 0.330541 LDB: TIME 87415.2 LOAD: AVG 0.330541 MAX 0.355681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87415.2 LOAD: AVG 0.330541 MAX 0.355681 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87415.2 LOAD: AVG 0.330541 MAX 0.34824 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87415.2 LDB: =============== DONE WITH MIGRATION ================ 87415.2 Info: useSync: 1 useProxySync: 0 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 -132.47 -132.393 317.025 -132.393 345.286 680.322 317.025 680.322 564.892 GPRESSURE: 48115000 -233.115 -187.916 142.701 35.0069 432.177 463.36 246.201 627.257 605.059 PRESSAVG: 48115000 -18.3052 -41.0153 -5.23873 -41.0153 -15.8229 46.4638 -5.23873 46.4638 -8.55977 GPRESSAVG: 48115000 -17.1483 -39.3479 -4.03329 -40.419 -15.6722 45.6199 -6.32437 47.2051 -10.7092 TIMING: 48115000 CPU: 87417, 0.00930377/step Wall: 87417, 0.00930377/step, 4.87156 hours remaining, 3944.851562 MB of memory 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 1891.8461 10365.2516 6886.1458 101.4912 -81665.1289 660.4852 0.0000 0.0000 24401.3291 -37358.5800 310.0953 -61759.9090 -37179.6004 309.4247 259.2364 268.0401 350057.9918 -14.2293 -14.5099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48115000 PRESSURE: 48115500 -457.446 -84.8502 -49.0091 -84.8502 -307.09 -307.347 -49.0091 -307.347 -504.328 GPRESSURE: 48115500 -340.525 -1.74024 -105.379 -40.0519 -401.7 -70.1466 -44.1175 -283.244 -438.298 PRESSAVG: 48115500 -7.92239 30.3087 13.6323 30.3087 -13.8155 19.3722 13.6323 19.3722 12.9434 GPRESSAVG: 48115500 -6.37079 34.4252 13.1604 29.2265 -15.3537 20.6723 13.6467 20.3739 12.7265 TIMING: 48115500 CPU: 87421.7, 0.00931104/step Wall: 87421.7, 0.00931104/step, 4.87407 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48115500 1878.9905 10427.2466 6845.9795 80.7722 -81442.5894 583.3536 0.0000 0.0000 24473.2255 -37153.0214 311.0089 -61626.2469 -36971.7303 310.0802 -422.9547 -393.5077 352250.7119 -2.9315 -2.9993 PRESSURE: 48116000 153.989 82.6351 214.515 82.6351 33.3401 347.509 214.515 347.509 130.712 GPRESSURE: 48116000 166.498 30.1853 226.571 207.409 0.0997277 290.23 168.08 161.203 233.969 PRESSAVG: 48116000 7.50741 -45.2529 -32.223 -45.2529 -11.6205 3.6667 -32.223 3.6667 5.87354 GPRESSAVG: 48116000 8.00142 -47.4469 -32.294 -44.1066 -11.276 2.32181 -33.1736 3.93205 3.6157 TIMING: 48116000 CPU: 87426.3, 0.00928603/step Wall: 87426.3, 0.00928603/step, 4.85969 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48116000 1826.7152 10403.2757 6847.1019 110.4359 -81409.6531 720.9917 0.0000 0.0000 24466.1804 -37034.9523 310.9194 -61501.1327 -36851.7723 309.5033 106.0138 133.5223 351855.3699 0.5868 0.1137 LDB: ============= START OF LOAD BALANCING ============== 87429.7 LDB: ============== END OF LOAD BALANCING =============== 87429.7 LDB: =============== DONE WITH MIGRATION ================ 87429.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87430.1 LDB: Largest compute 454 load 0.045884 is 14.0% of average load 0.327650 LDB: Average compute 0.011224 is 3.4% of average load 0.327650 LDB: TIME 87430.1 LOAD: AVG 0.32765 MAX 0.362096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87430.1 LOAD: AVG 0.32765 MAX 0.362096 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87430.1 LOAD: AVG 0.32765 MAX 0.345371 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87430.1 LDB: =============== DONE WITH MIGRATION ================ 87430.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48116500 -327.7 161.359 -121.886 161.359 -533.134 32.226 -121.886 32.226 -304.561 GPRESSURE: 48116500 -342.178 382.127 -72.6387 -63.3002 -416.096 152.347 -138.021 -18.1408 -390.321 PRESSAVG: 48116500 -6.2351 15.3373 -22.61 15.3373 28.7028 -41.4376 -22.61 -41.4376 -26.0454 GPRESSAVG: 48116500 -6.87709 15.5946 -21.3712 14.6517 28.0047 -40.6975 -20.4864 -40.1421 -26.132 TIMING: 48116500 CPU: 87431, 0.00928671/step Wall: 87431, 0.00928671/step, 4.85875 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48116500 1923.4263 10411.7358 6897.6200 85.8694 -81068.5904 413.2849 0.0000 0.0000 24232.6649 -37103.9891 307.9519 -61336.6540 -36927.4785 309.4318 -388.4649 -382.8649 350370.3699 -1.1926 -1.6681 PRESSURE: 48117000 -171.031 270.307 73.2151 270.307 78.1319 391.879 73.2151 391.879 -272.196 GPRESSURE: 48117000 -148.08 258.108 85.49 294.001 56.1161 486.896 -29.7789 159.953 -213.43 PRESSAVG: 48117000 -16.0094 18.7722 -6.16546 18.7722 64.0424 21.3928 -6.16546 21.3928 14.1211 GPRESSAVG: 48117000 -15.3464 17.516 -5.19735 20.5258 62.7251 23.0943 -7.62102 22.5652 11.8443 TIMING: 48117000 CPU: 87435.6, 0.009297/step Wall: 87435.6, 0.009297/step, 4.86285 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48117000 1934.0870 10334.7167 6899.9469 93.5901 -81067.4926 445.6664 0.0000 0.0000 24382.7300 -36976.7556 309.8589 -61359.4857 -36784.8822 310.5324 -121.6984 -101.7979 349181.2223 20.7180 19.7410 PRESSURE: 48117500 -270.878 -254.647 188.639 -254.647 -31.8546 -321.433 188.639 -321.433 -403.664 GPRESSURE: 48117500 -292.793 -281.229 283.775 -157.57 -79.5857 -621.455 158.401 -396.127 -326.904 PRESSAVG: 48117500 -87.4744 -29.1721 59.4092 -29.1721 124.387 10.9198 59.4092 10.9198 9.528 GPRESSAVG: 48117500 -88.1324 -28.9619 59.362 -30.2899 125.219 11.2828 61.4894 9.22595 8.10668 TIMING: 48117500 CPU: 87440.3, 0.00934267/step Wall: 87440.3, 0.00934267/step, 4.88544 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48117500 1854.8219 10535.3946 6905.3181 87.6480 -81363.9044 573.8975 0.0000 0.0000 24448.8899 -36957.9345 310.6997 -61406.8244 -36774.9410 311.7311 -235.4655 -233.0944 349698.3367 15.4801 15.0644 LDB: ============= START OF LOAD BALANCING ============== 87444.6 LDB: ============== END OF LOAD BALANCING =============== 87444.6 LDB: =============== DONE WITH MIGRATION ================ 87444.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87445 LDB: Largest compute 3083 load 0.044790 is 13.6% of average load 0.329761 LDB: Average compute 0.011268 is 3.4% of average load 0.329761 LDB: TIME 87445 LOAD: AVG 0.329761 MAX 0.359698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87445 LOAD: AVG 0.329761 MAX 0.359698 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87445 LOAD: AVG 0.329761 MAX 0.347473 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87445 LDB: =============== DONE WITH MIGRATION ================ 87445 Info: useSync: 1 useProxySync: 0 PRESSURE: 48118000 -482.372 25.7922 338.092 25.7922 -37.6831 229.796 338.092 229.796 -419.002 GPRESSURE: 48118000 -306.185 112.66 363.577 -52.9186 -27.3106 170.318 356.68 157.653 -491.892 PRESSAVG: 48118000 53.1143 24.7884 -34.7373 24.7884 -7.20303 14.6831 -34.7373 14.6831 0.820754 GPRESSAVG: 48118000 52.897 23.9479 -33.1209 24.45 -7.66853 14.2338 -36.1564 14.0304 2.21011 TIMING: 48118000 CPU: 87445, 0.00936987/step Wall: 87445, 0.00936987/step, 4.89836 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48118000 1879.7589 10550.1286 6863.3892 104.5454 -81355.5901 652.5328 0.0000 0.0000 24518.1973 -36787.0379 311.5804 -61305.2353 -36607.5318 312.1342 -313.0191 -275.1291 350006.7579 15.5773 15.8129 PRESSURE: 48118500 168.646 -165.702 164.291 -165.702 -392.344 394.672 164.291 394.672 -139.847 GPRESSURE: 48118500 203.049 -101.257 292.67 -99.0873 -296.317 308.025 308.785 440.367 -164.102 PRESSAVG: 48118500 -10.0184 13.1382 68.9043 13.1382 10.2586 24.2014 68.9043 24.2014 -21.8403 GPRESSAVG: 48118500 -11.7691 14.2773 68.6948 12.8706 10.9263 22.0266 68.8217 26.3949 -22.8461 TIMING: 48118500 CPU: 87449.6, 0.00932546/step Wall: 87449.6, 0.00932546/step, 4.87385 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48118500 1974.8880 10624.1045 6867.9753 97.7557 -81411.4891 602.9884 0.0000 0.0000 24459.8071 -36783.9702 310.8384 -61243.7773 -36604.8884 312.4447 -121.1816 -85.7899 350298.0868 -7.2000 -7.8963 PRESSURE: 48119000 33.4045 -246.976 449.348 -246.976 -104.91 -63.6469 449.348 -63.6469 4.90985 GPRESSURE: 48119000 41.14 -64.091 562.568 -232.89 -109.727 12.2492 335.565 -21.7743 26.9193 PRESSAVG: 48119000 -12.9626 -17.1923 -10.7736 -17.1923 10.1898 52.9318 -10.7736 52.9318 17.0962 GPRESSAVG: 48119000 -13.9222 -17.6773 -11.6032 -16.0406 7.72011 52.7128 -13.0002 53.1547 18.4316 TIMING: 48119000 CPU: 87454.3, 0.0092893/step Wall: 87454.3, 0.0092893/step, 4.85366 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48119000 1907.5560 10475.3496 6872.2556 88.1901 -81570.1229 625.6620 0.0000 0.0000 24493.4653 -37107.6443 311.2661 -61601.1096 -36923.7769 310.9401 -22.1984 -13.8892 349323.8595 4.7745 4.0765 LDB: ============= START OF LOAD BALANCING ============== 87459.5 LDB: ============== END OF LOAD BALANCING =============== 87459.5 LDB: =============== DONE WITH MIGRATION ================ 87459.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87459.9 LDB: Largest compute 3084 load 0.045266 is 13.8% of average load 0.327907 LDB: Average compute 0.011224 is 3.4% of average load 0.327907 LDB: TIME 87459.9 LOAD: AVG 0.327907 MAX 0.355932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87459.9 LOAD: AVG 0.327907 MAX 0.355932 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87459.9 LOAD: AVG 0.327907 MAX 0.345393 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87459.9 LDB: =============== DONE WITH MIGRATION ================ 87459.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48119500 -149.805 -31.5756 171.801 -31.5756 198.485 87.1608 171.801 87.1608 228.256 GPRESSURE: 48119500 -107.658 -99.466 3.56026 -69.2284 284.182 131.279 162.119 -96.0221 193.408 PRESSAVG: 48119500 -36.1938 43.3302 -10.2066 43.3302 10.5219 28.9251 -10.2066 28.9251 3.03987 GPRESSAVG: 48119500 -37.7608 41.6833 -10.4288 41.9388 10.6894 28.3716 -11.7256 28.9359 3.01596 TIMING: 48119500 CPU: 87458.9, 0.00930492/step Wall: 87458.9, 0.00930492/step, 4.86053 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48119500 1939.5302 10532.6833 6904.8816 89.1597 -81166.5088 482.7091 0.0000 0.0000 24192.9071 -37024.6378 307.4466 -61217.5449 -36856.2574 310.9472 92.3122 123.3108 351002.3665 -7.5440 -8.0185 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 -25.4796 -187.738 -109.267 -187.738 1099.73 389.679 -109.267 389.679 554.412 GPRESSURE: 48120000 129.464 -179.039 -104.743 -120.188 987.091 355.791 -150.212 383.52 540.525 PRESSAVG: 48120000 -33.6551 -11.9069 36.7924 -11.9069 59.3095 4.29656 36.7924 4.29656 -23.1535 GPRESSAVG: 48120000 -32.5787 -11.9173 37.5697 -13.1128 60.2834 4.10391 37.8782 4.20566 -23.1336 TIMING: 48120000 CPU: 87463.6, 0.00932329/step Wall: 87463.6, 0.00932329/step, 4.86883 hours remaining, 3944.851562 MB of memory 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 1917.7124 10280.5072 6853.1128 84.5021 -81569.7031 815.5331 0.0000 0.0000 24527.0981 -37091.2376 311.6936 -61618.3357 -36908.0213 310.1948 542.8890 552.3597 349808.4254 0.8336 1.5237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48120000 PRESSURE: 48120500 -260.282 -296.846 -340.069 -296.846 -702.942 192.325 -340.069 192.325 271.247 GPRESSURE: 48120500 -166.762 -284.569 -307.985 -178.639 -691.597 247.046 -447.924 159.732 210.907 PRESSAVG: 48120500 72.7184 62.6322 -60.3777 62.6322 -39.5733 77.5011 -60.3777 77.5011 -1.86902 GPRESSAVG: 48120500 73.1211 62.4392 -61.7957 62.4169 -40.8217 77.5275 -60.1783 76.784 -0.354645 TIMING: 48120500 CPU: 87468.3, 0.00935223/step Wall: 87468.3, 0.00935223/step, 4.88265 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48120500 1931.3131 10308.0459 6889.4867 89.4197 -81397.4468 636.7006 0.0000 0.0000 24286.7330 -37255.7478 308.6390 -61542.4808 -37083.0236 310.2110 -230.6591 -215.8174 350723.9002 10.4253 10.6483 LDB: ============= START OF LOAD BALANCING ============== 87474.4 LDB: ============== END OF LOAD BALANCING =============== 87474.4 LDB: =============== DONE WITH MIGRATION ================ 87474.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87474.8 LDB: Largest compute 216 load 0.043470 is 13.2% of average load 0.329325 LDB: Average compute 0.011230 is 3.4% of average load 0.329325 LDB: TIME 87474.8 LOAD: AVG 0.329325 MAX 0.3534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87474.8 LOAD: AVG 0.329325 MAX 0.3534 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87474.8 LOAD: AVG 0.329325 MAX 0.347206 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87474.8 LDB: =============== DONE WITH MIGRATION ================ 87474.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48121000 -240.404 187.689 232.184 187.689 111.657 -60.075 232.184 -60.075 -79.3176 GPRESSURE: 48121000 -201.237 349.749 262.291 258.453 52.3431 -123.501 163.268 -84.1885 -0.137839 PRESSAVG: 48121000 17.5847 37.85 7.94411 37.85 -18.3633 -3.68489 7.94411 -3.68489 14.896 GPRESSAVG: 48121000 16.3705 38.3104 8.58235 37.4265 -18.8955 -4.06656 8.85802 -4.33204 16.0505 TIMING: 48121000 CPU: 87472.9, 0.00929777/step Wall: 87472.9, 0.00929776/step, 4.85292 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48121000 1896.4513 10314.7235 6938.4848 97.5314 -81391.1865 571.4731 0.0000 0.0000 24441.6901 -37130.8323 310.6082 -61572.5224 -36948.5303 309.5091 -69.3546 -49.6774 350343.9846 4.7058 4.5085 PRESSURE: 48121500 -372.953 48.0123 -149.012 48.0123 57.6519 -83.9446 -149.012 -83.9446 68.9554 GPRESSURE: 48121500 -309.746 -62.1819 -72.7761 141.673 14.8634 16.2315 12.2525 57.5941 92.2545 PRESSAVG: 48121500 71.4434 34.5353 23.1153 34.5353 -6.55092 42.4814 23.1153 42.4814 9.63802 GPRESSAVG: 48121500 71.6331 35.1149 23.8325 34.8224 -7.1196 39.5238 23.2965 44.0585 9.60103 TIMING: 48121500 CPU: 87477.5, 0.0092221/step Wall: 87477.5, 0.0092221/step, 4.81214 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48121500 1896.2835 10368.8479 6904.0608 74.9789 -81389.4760 714.4100 0.0000 0.0000 24352.9745 -37077.9203 309.4808 -61430.8948 -36893.4381 310.3284 -82.1152 -67.5426 350974.5658 24.8435 24.7048 PRESSURE: 48122000 -93.8791 10.1384 -162.017 10.1384 -65.9109 393.461 -162.017 393.461 -123.766 GPRESSURE: 48122000 90.9792 186.719 -268.246 57.9296 -136.982 378.966 -103.59 464.821 -113.635 PRESSAVG: 48122000 -14.195 28.8002 6.43201 28.8002 33.8472 8.69053 6.43201 8.69053 -22.8091 GPRESSAVG: 48122000 -13.8475 28.4747 5.86763 27.9987 34.9082 12.7774 5.81849 8.55529 -22.7985 TIMING: 48122000 CPU: 87482.1, 0.00925574/step Wall: 87482.1, 0.00925574/step, 4.82841 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48122000 1905.5649 10518.8263 6941.3515 83.1053 -81423.6864 649.3274 0.0000 0.0000 24382.2747 -36943.2363 309.8531 -61325.5110 -36769.6768 310.3732 -94.5188 -53.2125 351167.0237 -1.0523 -0.5792 PRESSURE: 48122500 238.085 -149.496 -6.86823 -149.496 1001.25 165.619 -6.86823 165.619 -69.4423 GPRESSURE: 48122500 366.846 -176.934 -49.4207 -202.754 911.004 89.3476 119.947 93.7926 -47.7547 PRESSAVG: 48122500 5.97687 23.9546 -8.26035 23.9546 -0.486277 -2.27317 -8.26035 -2.27317 6.30874 GPRESSAVG: 48122500 4.94227 22.7669 -7.02458 26.3916 1.29174 -3.82789 -8.56483 -0.57998 6.15297 TIMING: 48122500 CPU: 87486.8, 0.00933379/step Wall: 87486.8, 0.00933379/step, 4.86783 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48122500 1877.0177 10406.9710 6884.9888 90.2191 -81265.5217 626.0320 0.0000 0.0000 24431.8103 -36948.4828 310.4826 -61380.2931 -36769.6138 310.7929 389.9635 410.0315 351523.1865 3.9331 4.1290 LDB: ============= START OF LOAD BALANCING ============== 87489.3 LDB: ============== END OF LOAD BALANCING =============== 87489.3 LDB: =============== DONE WITH MIGRATION ================ 87489.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87489.7 LDB: Largest compute 3084 load 0.045031 is 13.7% of average load 0.328857 LDB: Average compute 0.011205 is 3.4% of average load 0.328857 LDB: TIME 87489.7 LOAD: AVG 0.328857 MAX 0.356132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87489.7 LOAD: AVG 0.328857 MAX 0.356132 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87489.7 LOAD: AVG 0.328857 MAX 0.346635 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87489.7 LDB: =============== DONE WITH MIGRATION ================ 87489.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48123000 26.8566 -53.0372 172.63 -53.0372 -133.164 -122.212 172.63 -122.212 243.468 GPRESSURE: 48123000 84.2549 -6.38781 222.471 -140.021 -180.143 -188.091 278.425 -121.352 268.541 PRESSAVG: 48123000 -21.9526 -46.5719 -25.9783 -46.5719 2.52797 -24.5221 -25.9783 -24.5221 4.44055 GPRESSAVG: 48123000 -21.0499 -47.9088 -23.9465 -46.7382 3.04972 -23.2651 -25.462 -25.0425 5.22573 TIMING: 48123000 CPU: 87491.5, 0.00935368/step Wall: 87491.5, 0.00935368/step, 4.87691 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48123000 1855.1577 10373.1119 6887.4038 97.7386 -81248.8441 594.2825 0.0000 0.0000 24513.3097 -36927.8399 311.5183 -61441.1495 -36752.0431 310.3365 45.7202 57.5509 350005.9225 -4.9947 -4.2581 PRESSURE: 48123500 -417.92 28.8922 87.8582 28.8922 14.775 -254.962 87.8582 -254.962 -398.94 GPRESSURE: 48123500 -312.586 11.7312 46.0212 8.45642 -89.9986 -176.981 -95.9291 -228.034 -385.849 PRESSAVG: 48123500 25.8868 1.48003 29.8041 1.48003 17.2648 -9.40168 29.8041 -9.40168 -4.21597 GPRESSAVG: 48123500 26.8512 1.65837 28.9214 0.23506 17.2854 -10.2032 27.2766 -9.5769 -2.24224 TIMING: 48123500 CPU: 87496.2, 0.00933938/step Wall: 87496.2, 0.00933938/step, 4.86815 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48123500 1889.3652 10498.3993 6884.4929 87.9035 -81456.6322 564.7581 0.0000 0.0000 24202.9510 -37328.7622 307.5743 -61531.7132 -37157.1037 309.3375 -267.3617 -262.8114 349112.5456 12.9785 13.9648 PRESSURE: 48124000 64.7601 -478.117 -148.976 -478.117 -473.148 -34.009 -148.976 -34.009 111.921 GPRESSURE: 48124000 -110.104 -368.72 -181.579 -332.225 -375.169 -129.127 6.90311 20.4551 186.741 PRESSAVG: 48124000 52.7882 -10.5007 -19.4503 -10.5007 -62.5116 21.0521 -19.4503 21.0521 3.4612 GPRESSAVG: 48124000 51.5094 -11.3622 -18.6258 -8.62297 -61.4671 19.5221 -18.7126 24.3871 3.61556 TIMING: 48124000 CPU: 87500.8, 0.00930753/step Wall: 87500.8, 0.00930753/step, 4.85026 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48124000 1888.6350 10550.1899 6886.8842 83.8974 -81606.6166 461.7691 0.0000 0.0000 24461.2099 -37274.0313 310.8562 -61735.2411 -37090.5801 309.9375 -98.8224 -99.5106 348205.3875 -2.0874 -2.1140 LDB: ============= START OF LOAD BALANCING ============== 87504.2 LDB: ============== END OF LOAD BALANCING =============== 87504.2 LDB: =============== DONE WITH MIGRATION ================ 87504.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87504.6 LDB: Largest compute 3083 load 0.046692 is 14.2% of average load 0.329591 LDB: Average compute 0.011258 is 3.4% of average load 0.329591 LDB: TIME 87504.6 LOAD: AVG 0.329591 MAX 0.356306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87504.6 LOAD: AVG 0.329591 MAX 0.356306 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87504.6 LOAD: AVG 0.329591 MAX 0.345857 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87504.6 LDB: =============== DONE WITH MIGRATION ================ 87504.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48124500 175.032 225.542 118.726 225.542 36.7643 -24.7702 118.726 -24.7702 -555.139 GPRESSURE: 48124500 168.01 83.5841 26.0286 107.763 33.037 182.127 -43.9948 -85.4578 -500.891 PRESSAVG: 48124500 24.2303 -81.5348 11.8927 -81.5348 -23.8632 20.1066 11.8927 20.1066 -0.718605 GPRESSAVG: 48124500 25.2005 -80.9222 13.4367 -79.1059 -24.8297 18.7218 8.98405 20.369 -1.36855 TIMING: 48124500 CPU: 87505.5, 0.00932714/step Wall: 87505.5, 0.00932714/step, 4.85918 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48124500 1890.9969 10668.0334 6895.3697 97.9518 -81459.5743 681.9744 0.0000 0.0000 24187.3631 -37037.8851 307.3762 -61225.2482 -36867.3020 309.5150 -114.4473 -99.9480 351454.1467 -0.1171 -0.3326 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 -523.041 -18.0022 29.5457 -18.0022 1.37794 172.288 29.5457 172.288 329.864 GPRESSURE: 48125000 -422 -82.9226 -27.7301 76.5625 -55.0036 206.693 58.1207 122.256 397.403 PRESSAVG: 48125000 -6.153 -12.9897 2.08979 -12.9897 9.49653 53.0221 2.08979 53.0221 -10.5611 GPRESSAVG: 48125000 -5.63904 -14.4252 1.24759 -13.2326 9.98718 52.2011 1.6436 53.3674 -11.2388 TIMING: 48125000 CPU: 87510.2, 0.00939243/step Wall: 87510.2, 0.00939243/step, 4.89189 hours remaining, 3944.851562 MB of memory 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 1859.5364 10313.2881 6938.5128 92.3464 -81394.0578 645.6682 0.0000 0.0000 24557.4839 -36987.2220 312.0797 -61544.7059 -36809.3927 311.0050 -63.9332 -26.5337 350700.8812 -2.4059 -2.2969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48125000 PRESSURE: 48125500 43.7496 123.965 65.4885 123.965 226.347 286.709 65.4885 286.709 -167.713 GPRESSURE: 48125500 13.8914 116.374 -182.55 54.1927 221.3 27.8118 45.6355 130.051 -94.1385 PRESSAVG: 48125500 -10.636 -31.3855 45.2966 -31.3855 41.7782 34.2256 45.2966 34.2256 -12.6999 GPRESSAVG: 48125500 -9.82975 -30.8086 44.1145 -31.484 42.9558 34.5402 47.1909 32.825 -12.2125 TIMING: 48125500 CPU: 87514.8, 0.00926332/step Wall: 87514.8, 0.00926332/step, 4.82336 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48125500 1919.7819 10494.4789 6952.9860 89.4445 -81381.3572 689.8962 0.0000 0.0000 24382.2882 -36852.4816 309.8533 -61234.7698 -36672.8707 311.5034 34.1279 47.0177 350871.4314 6.1474 6.9712 LDB: ============= START OF LOAD BALANCING ============== 87519.1 LDB: ============== END OF LOAD BALANCING =============== 87519.1 LDB: =============== DONE WITH MIGRATION ================ 87519.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87519.5 LDB: Largest compute 3083 load 0.045377 is 13.8% of average load 0.328890 LDB: Average compute 0.011241 is 3.4% of average load 0.328890 LDB: TIME 87519.5 LOAD: AVG 0.32889 MAX 0.360275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87519.5 LOAD: AVG 0.32889 MAX 0.360275 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87519.5 LOAD: AVG 0.32889 MAX 0.346651 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87519.5 LDB: =============== DONE WITH MIGRATION ================ 87519.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48126000 -100.141 156.931 113.582 156.931 -339.214 -216.03 113.582 -216.03 -652.051 GPRESSURE: 48126000 -81.805 54.5428 188.004 51.5625 -360.292 -138.409 117.414 -140.157 -572.354 PRESSAVG: 48126000 46.4086 30.8127 -42.3159 30.8127 9.04205 13.2549 -42.3159 13.2549 17.1191 GPRESSAVG: 48126000 44.9738 29.6373 -43.1622 29.3283 9.82913 14.7883 -44.3214 12.8843 16.7888 TIMING: 48126000 CPU: 87519.5, 0.00937893/step Wall: 87519.5, 0.00937893/step, 4.88226 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48126000 1907.5131 10501.9183 6926.6196 82.2102 -81212.9381 476.1938 0.0000 0.0000 24328.2585 -36990.2245 309.1667 -61318.4830 -36818.3750 311.1634 -363.8020 -338.1503 349314.7151 24.1899 23.8639 PRESSURE: 48126500 425.953 35.0807 224.038 35.0807 178.976 -24.5614 224.038 -24.5614 257.58 GPRESSURE: 48126500 479.26 -94.7226 37.4511 -69.0508 11.332 55.8222 188.135 22.3511 363.949 PRESSAVG: 48126500 42.6592 -15.6933 -62.0361 -15.6933 20.828 9.35878 -62.0361 9.35878 -10.4497 GPRESSAVG: 48126500 42.8444 -14.1976 -60.8042 -14.4808 21.5132 5.82846 -59.8654 9.75871 -10.5556 TIMING: 48126500 CPU: 87524.1, 0.009307/step Wall: 87524.1, 0.009307/step, 4.84352 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48126500 1933.4361 10461.8448 6889.2718 99.8026 -81568.1389 715.3345 0.0000 0.0000 24372.9803 -37095.4689 309.7350 -61468.4492 -36919.5846 310.0906 287.5033 284.8470 348380.3183 17.6792 17.9340 PRESSURE: 48127000 -504.341 -269.261 130.494 -269.261 -293.767 -190.178 130.494 -190.178 36.4736 GPRESSURE: 48127000 -532.441 -190.177 231.936 -223.848 -283.668 -206.726 -22.3701 -231.025 65.8649 PRESSAVG: 48127000 -41.4887 5.75921 -38.5494 5.75921 40.1828 18.6176 -38.5494 18.6176 25.5667 GPRESSAVG: 48127000 -42.4752 4.78511 -39.0657 5.62358 39.8876 19.5269 -40.6581 18.5039 24.2123 TIMING: 48127000 CPU: 87528.8, 0.00929012/step Wall: 87528.8, 0.00929012/step, 4.83344 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48127000 1917.8689 10437.9945 6867.4070 91.4171 -81157.6060 265.8176 0.0000 0.0000 24357.5753 -37219.5257 309.5392 -61577.1010 -37036.4005 309.4748 -253.8780 -250.0816 349686.7906 8.0869 7.2082 LDB: ============= START OF LOAD BALANCING ============== 87534 LDB: ============== END OF LOAD BALANCING =============== 87534 LDB: =============== DONE WITH MIGRATION ================ 87534 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87534.4 LDB: Largest compute 3084 load 0.043995 is 13.3% of average load 0.330092 LDB: Average compute 0.011282 is 3.4% of average load 0.330092 LDB: TIME 87534.4 LOAD: AVG 0.330092 MAX 0.354927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87534.4 LOAD: AVG 0.330092 MAX 0.354927 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87534.4 LOAD: AVG 0.330092 MAX 0.347495 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87534.4 LDB: =============== DONE WITH MIGRATION ================ 87534.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48127500 -468.22 -207.313 -37.1919 -207.313 -370.474 123.495 -37.1919 123.495 -880.239 GPRESSURE: 48127500 -457.065 -63.1944 2.48711 -93.7377 -568.222 63.7949 -128.872 146.631 -666.148 PRESSAVG: 48127500 -6.19884 -43.5774 -85.0846 -43.5774 -23.784 -17.682 -85.0846 -17.682 11.1064 GPRESSAVG: 48127500 -6.29735 -44.6255 -83.8022 -46.9057 -23.9186 -15.5421 -86.5176 -17.9232 9.37065 TIMING: 48127500 CPU: 87533.5, 0.00932182/step Wall: 87533.5, 0.00932182/step, 4.84864 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48127500 1977.1801 10464.5248 6903.6430 89.5515 -81399.2079 494.3469 0.0000 0.0000 24363.0833 -37106.8783 309.6092 -61469.9616 -36930.9380 309.9836 -572.9773 -563.8118 350850.1788 -6.2922 -6.9484 PRESSURE: 48128000 57.3694 -119.982 -228.606 -119.982 -126.243 -224.22 -228.606 -224.22 236.743 GPRESSURE: 48128000 147.404 -98.5351 -207.242 86.066 -111.806 -218.295 -207.936 -201.498 120.448 PRESSAVG: 48128000 -15.8988 -8.75887 -53.9162 -8.75887 36.5674 -6.34251 -53.9162 -6.34251 -21.2318 GPRESSAVG: 48128000 -15.142 -9.39501 -54.8765 -7.47829 37.5465 -8.42368 -54.2299 -7.32028 -21.0951 TIMING: 48128000 CPU: 87538.1, 0.00927347/step Wall: 87538.1, 0.00927347/step, 4.82221 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48128000 1926.4810 10364.1938 6907.7788 76.7887 -81290.7422 431.8600 0.0000 0.0000 24433.8940 -37149.7458 310.5091 -61583.6399 -36970.5880 310.1885 55.9564 52.0149 349119.6417 -0.1877 0.4365 PRESSURE: 48128500 90.1699 145.287 -257.504 145.287 336.999 -159.655 -257.504 -159.655 6.61018 GPRESSURE: 48128500 152.352 68.8636 -194.53 59.9581 287.902 -83.1285 -218.326 -194.821 131.133 PRESSAVG: 48128500 19.9225 -25.5076 1.72818 -25.5076 -14.6245 -14.9439 1.72818 -14.9439 14.2826 GPRESSAVG: 48128500 19.0827 -24.5993 1.3371 -25.8159 -16.318 -13.7605 1.12042 -15.462 13.8002 TIMING: 48128500 CPU: 87542.7, 0.00930888/step Wall: 87542.7, 0.00930888/step, 4.83932 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48128500 1921.1824 10375.4908 6934.2475 96.2807 -81350.0832 431.2759 0.0000 0.0000 24433.5470 -37158.0589 310.5047 -61591.6059 -36981.2808 309.5717 144.5931 190.4624 349272.4055 6.5269 5.5217 LDB: ============= START OF LOAD BALANCING ============== 87548.9 LDB: ============== END OF LOAD BALANCING =============== 87548.9 LDB: =============== DONE WITH MIGRATION ================ 87548.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87549.3 LDB: Largest compute 3083 load 0.045903 is 13.9% of average load 0.330606 LDB: Average compute 0.011275 is 3.4% of average load 0.330606 LDB: TIME 87549.3 LOAD: AVG 0.330606 MAX 0.359629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87549.3 LOAD: AVG 0.330606 MAX 0.359629 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87549.3 LOAD: AVG 0.330606 MAX 0.348307 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87549.3 LDB: =============== DONE WITH MIGRATION ================ 87549.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48129000 -326.846 -163.29 -58.2049 -163.29 -89.4524 189.929 -58.2049 189.929 56.827 GPRESSURE: 48129000 -283.413 -171.563 -8.12363 -105.644 -133.057 150.245 -94.9823 380.403 118.251 PRESSAVG: 48129000 48.7456 4.21707 -20.1327 4.21707 7.12184 -13.999 -20.1327 -13.999 8.50924 GPRESSAVG: 48129000 48.2687 1.17808 -20.1364 5.46081 9.36205 -15.6285 -20.4778 -12.9311 9.37429 TIMING: 48129000 CPU: 87547.4, 0.00937781/step Wall: 87547.4, 0.00937781/step, 4.87386 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48129000 1917.8180 10477.6797 6964.5177 81.4067 -81388.2026 474.0581 0.0000 0.0000 24428.3917 -37044.3307 310.4392 -61472.7224 -36872.1118 310.8444 -119.8239 -99.4061 348831.4859 21.4589 22.3350 PRESSURE: 48129500 72.0088 193.163 44.5228 193.163 -214.004 149.071 44.5228 149.071 122.514 GPRESSURE: 48129500 249.415 38.3071 163.867 253.356 -233.408 -12.2245 -173.861 54.0037 55.6989 PRESSAVG: 48129500 29.9387 -13.4287 0.426895 -13.4287 -48.7733 9.9893 0.426895 9.9893 14.3189 GPRESSAVG: 48129500 30.2639 -14.0994 1.19651 -14.1363 -49.3778 9.84482 0.367963 8.75275 14.2887 TIMING: 48129500 CPU: 87552.1, 0.00927954/step Wall: 87552.1, 0.00927954/step, 4.82149 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48129500 1886.9240 10448.0167 6898.5718 86.4339 -81268.3979 563.9888 0.0000 0.0000 24436.0057 -36948.4570 310.5359 -61384.4627 -36776.3163 310.9855 -6.4937 23.9022 350564.3368 -1.5052 -1.6084 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 -85.5798 -422.337 -154.283 -422.337 -927.151 107.463 -154.283 107.463 -1021.12 GPRESSURE: 48130000 -178.455 -216.358 -227.244 -373.404 -742.287 161.227 52.0948 256.294 -970.846 PRESSAVG: 48130000 35.7252 39.7848 -46.6386 39.7848 -73.958 104.905 -46.6386 104.905 -16.5639 GPRESSAVG: 48130000 35.4364 40.5221 -45.7443 41.3407 -73.8775 105.041 -47.857 103.193 -15.5582 TIMING: 48130000 CPU: 87556.8, 0.00937553/step Wall: 87556.8, 0.00937553/step, 4.87007 hours remaining, 3944.851562 MB of memory 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 1895.0965 10349.3467 6878.9090 92.4638 -81018.9559 364.7749 0.0000 0.0000 24376.1159 -37062.2489 309.7749 -61438.3648 -36883.4441 310.7844 -677.9501 -630.5294 351440.1951 -18.2656 -17.9998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48130000 PRESSURE: 48130500 316.899 365.96 147.171 365.96 239.034 -266.834 147.171 -266.834 -197.86 GPRESSURE: 48130500 420.041 317.289 94.7528 464.527 281.034 -233.915 165.197 -222.466 -275.227 PRESSAVG: 48130500 -2.95602 38.7238 -23.8797 38.7238 -41.5379 22.5582 -23.8797 22.5582 -6.115 GPRESSAVG: 48130500 -1.14401 37.5665 -24.3519 37.927 -40.6769 23.8244 -22.0593 21.1203 -9.56966 TIMING: 48130500 CPU: 87561.4, 0.00930311/step Wall: 87561.4, 0.00930311/step, 4.83116 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48130500 1862.2999 10407.8027 6915.1066 103.3747 -81542.0638 588.9572 0.0000 0.0000 24332.6764 -37331.8463 309.2228 -61664.5226 -37153.9113 309.6691 119.3577 141.9493 349187.7828 -16.8696 -17.1302 LDB: ============= START OF LOAD BALANCING ============== 87563.9 LDB: ============== END OF LOAD BALANCING =============== 87563.9 LDB: =============== DONE WITH MIGRATION ================ 87563.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87564.2 LDB: Largest compute 3083 load 0.044322 is 13.4% of average load 0.330288 LDB: Average compute 0.011256 is 3.4% of average load 0.330288 LDB: TIME 87564.3 LOAD: AVG 0.330288 MAX 0.353269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87564.3 LOAD: AVG 0.330288 MAX 0.353269 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87564.3 LOAD: AVG 0.330288 MAX 0.347219 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87564.3 LDB: =============== DONE WITH MIGRATION ================ 87564.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48131000 82.0436 -65.0391 -219.757 -65.0391 334.316 65.9395 -219.757 65.9395 22.861 GPRESSURE: 48131000 108.172 -79.9501 -176.131 32.2511 348.836 233.651 -190.28 -159.159 29.1043 PRESSAVG: 48131000 25.0356 -30.0858 17.9411 -30.0858 -20.5537 -9.68975 17.9411 -9.68975 -27.7542 GPRESSAVG: 48131000 26.0018 -28.9058 15.9428 -31.7533 -21.5387 -10.9476 17.5291 -9.69903 -26.5725 TIMING: 48131000 CPU: 87566.1, 0.00930931/step Wall: 87566.1, 0.00930931/step, 4.83308 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48131000 1904.0039 10332.9515 6913.8847 101.4890 -81712.9875 705.2632 0.0000 0.0000 24350.3190 -37405.0762 309.4470 -61755.3952 -37228.5355 308.7275 146.4069 162.0376 348815.7683 -7.7574 -7.3698 PRESSURE: 48131500 204.184 -74.5536 -27.7915 -74.5536 -434.523 134.598 -27.7915 134.598 -42.6241 GPRESSURE: 48131500 151.916 -69.5177 -20.591 25.4786 -226.209 215.215 -248.542 24.917 -128.265 PRESSAVG: 48131500 47.5584 -19.0294 94.424 -19.0294 5.33335 25.049 94.424 25.049 2.77265 GPRESSAVG: 48131500 48.8868 -21.7121 94.2133 -20.2763 3.37246 25.2666 93.2917 26.9009 1.09068 TIMING: 48131500 CPU: 87570.7, 0.00923986/step Wall: 87570.7, 0.00923986/step, 4.79574 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48131500 1914.5682 10497.5421 6892.9823 87.1236 -81759.7415 664.1195 0.0000 0.0000 24275.9450 -37427.4607 308.5019 -61703.4057 -37257.7397 309.8855 -90.9879 -67.5195 349143.5986 18.5548 17.7833 PRESSURE: 48132000 -378.07 -2.3242 -167.247 -2.3242 -329.879 465.62 -167.247 465.62 234.421 GPRESSURE: 48132000 -448.195 37.9961 10.2424 61.0108 -347.093 376.821 -178.451 357.231 353.637 PRESSAVG: 48132000 -10.698 -10.091 -16.9302 -10.091 -31.9618 40.4572 -16.9302 40.4572 -15.9745 GPRESSAVG: 48132000 -12.1912 -8.87098 -17.1847 -10.3477 -30.8681 39.6171 -15.1905 38.5366 -15.8424 TIMING: 48132000 CPU: 87575.3, 0.00929058/step Wall: 87575.3, 0.00929058/step, 4.82078 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48132000 1877.9869 10497.3321 6902.9021 90.8058 -81417.0227 453.9136 0.0000 0.0000 24482.1785 -37111.9039 311.1227 -61594.0823 -36937.8247 309.6824 -157.8425 -147.2168 348998.5755 -19.5448 -19.6339 LDB: ============= START OF LOAD BALANCING ============== 87578.7 LDB: ============== END OF LOAD BALANCING =============== 87578.7 LDB: =============== DONE WITH MIGRATION ================ 87578.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87579.1 LDB: Largest compute 3084 load 0.044647 is 13.5% of average load 0.330351 LDB: Average compute 0.011258 is 3.4% of average load 0.330351 LDB: TIME 87579.1 LOAD: AVG 0.330351 MAX 0.353999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87579.1 LOAD: AVG 0.330351 MAX 0.353999 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87579.1 LOAD: AVG 0.330351 MAX 0.348259 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87579.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 87579.1 PRESSURE: 48132500 314.639 206.913 -449.213 206.913 -7.76911 66.5739 -449.213 66.5739 443.756 GPRESSURE: 48132500 351.553 260.81 -459.525 170.407 10.6415 122.338 -455.021 -31.6659 426.598 PRESSAVG: 48132500 22.3604 -40.1127 -26.0307 -40.1127 -3.76018 16.3981 -26.0307 16.3981 16.4092 GPRESSAVG: 48132500 22.9139 -42.7995 -24.1569 -39.4669 -3.2132 14.8237 -26.5694 18.2714 15.4189 TIMING: 48132500 CPU: 87580, 0.00933172/step Wall: 87580, 0.00933172/step, 4.84083 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48132500 1917.7559 10396.0016 6882.2305 77.3278 -81578.6362 646.4553 0.0000 0.0000 24535.9839 -37122.8811 311.8065 -61658.8650 -36937.1162 311.0746 250.2084 262.9311 348271.7587 11.6698 11.7066 PRESSURE: 48133000 484.485 309.585 -215.255 309.585 454.785 78.1618 -215.255 78.1618 442.549 GPRESSURE: 48133000 439.488 118.439 -272.411 281.235 509.243 24.7946 -89.1553 12.0607 459.622 PRESSAVG: 48133000 -55.3389 -41.6836 0.049429 -41.6836 22.0373 -21.7653 0.049429 -21.7653 7.56071 GPRESSAVG: 48133000 -55.1737 -42.2298 -1.63335 -41.5275 22.565 -21.4452 -1.27805 -20.9617 7.35507 TIMING: 48133000 CPU: 87584.6, 0.00930222/step Wall: 87584.6, 0.00930222/step, 4.82423 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48133000 1895.9186 10343.4413 6904.4707 89.5445 -81546.6022 614.7386 0.0000 0.0000 24513.8357 -37184.6529 311.5250 -61698.4885 -37010.5143 309.9126 460.6063 469.4512 348496.3747 -8.5803 -8.4179 PRESSURE: 48133500 789.648 177.789 -300.626 177.789 14.3558 -41.3676 -300.626 -41.3676 -91.2408 GPRESSURE: 48133500 674.916 148.653 -241.696 64.5916 201.143 -126.428 -116.539 -162.055 -87.6845 PRESSAVG: 48133500 35.6806 -0.399254 11.97 -0.399254 -32.2165 -7.31777 11.97 -7.31777 -3.5545 GPRESSAVG: 48133500 38.5262 0.0754714 12.6682 -1.32318 -33.0825 -7.13965 13.3545 -6.71864 -3.49797 TIMING: 48133500 CPU: 87589.3, 0.00928019/step Wall: 87589.3, 0.00928019/step, 4.81152 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48133500 1948.9646 10495.9761 6876.2533 87.2097 -81828.7836 894.6476 0.0000 0.0000 24472.2158 -37053.5165 310.9961 -61525.7323 -36879.4642 310.0505 237.5877 262.7917 349388.2090 -0.0301 0.6486 LDB: ============= START OF LOAD BALANCING ============== 87593.6 LDB: ============== END OF LOAD BALANCING =============== 87593.6 LDB: =============== DONE WITH MIGRATION ================ 87593.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87594 LDB: Largest compute 216 load 0.042093 is 12.7% of average load 0.330442 LDB: Average compute 0.011249 is 3.4% of average load 0.330442 LDB: TIME 87594 LOAD: AVG 0.330442 MAX 0.368309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87594 LOAD: AVG 0.330442 MAX 0.368309 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87594 LOAD: AVG 0.330442 MAX 0.348412 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87594 LDB: =============== DONE WITH MIGRATION ================ 87594 Info: useSync: 1 useProxySync: 0 PRESSURE: 48134000 228.459 4.16339 184.341 4.16339 -302.384 -28.7541 184.341 -28.7541 128.271 GPRESSURE: 48134000 215.662 -42.5625 259.276 -78.4911 -275.509 -52.2244 133.41 -122.188 158.287 PRESSAVG: 48134000 8.86646 -12.1895 -16.5389 -12.1895 -52.433 -4.99494 -16.5389 -4.99494 11.9628 GPRESSAVG: 48134000 8.04493 -13.1468 -17.1126 -13.6616 -51.5107 -6.07759 -17.569 -5.5242 10.2212 TIMING: 48134000 CPU: 87594, 0.00936445/step Wall: 87594, 0.00936445/step, 4.85391 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48134000 1934.2979 10398.0451 6911.4468 95.0695 -81585.8704 665.3953 0.0000 0.0000 24489.6379 -37091.9780 311.2175 -61581.6159 -36908.5668 310.1961 18.1152 32.8136 349858.2454 -10.5346 -11.0815 PRESSURE: 48134500 90.1534 168.374 269.403 168.374 -247.3 574.682 269.403 574.682 -37.4596 GPRESSURE: 48134500 -135.03 204.337 381.952 275.074 -113.61 519.106 300.338 361.962 104.55 PRESSAVG: 48134500 -12.7053 8.18099 23.4906 8.18099 23.4603 21.7186 23.4906 21.7186 22.4378 GPRESSAVG: 48134500 -12.7015 8.76205 23.8118 9.94244 23.0328 21.2529 23.197 22.6186 22.982 TIMING: 48134500 CPU: 87598.6, 0.00924266/step Wall: 87598.6, 0.00924266/step, 4.7895 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48134500 1937.3696 10358.3169 6907.6747 91.3191 -81233.9882 484.2418 0.0000 0.0000 24438.6723 -37016.3937 310.5698 -61455.0659 -36835.7701 310.9596 -64.8687 -48.0301 350706.6060 11.0643 11.1044 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 9.50445 -17.8169 70.724 -17.8169 127.18 122.667 70.724 122.667 -238.567 GPRESSURE: 48135000 44.4159 -5.23819 191.064 -57.7287 55.8845 64.1525 7.38963 13.5195 -85.7851 PRESSAVG: 48135000 18.2171 -13.2802 -15.9057 -13.2802 6.72924 -33.17 -15.9057 -33.17 20.032 GPRESSAVG: 48135000 19.7005 -13.6882 -14.7455 -13.4883 6.48 -33.2156 -18.1277 -34.2556 21.2843 TIMING: 48135000 CPU: 87603.3, 0.00943193/step Wall: 87603.3, 0.00943193/step, 4.88626 hours remaining, 3944.851562 MB of memory 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 1876.2874 10420.1243 6863.8349 100.3901 -81565.9378 664.6679 0.0000 0.0000 24387.3011 -37253.3322 309.9170 -61640.6333 -37078.5518 310.5808 -33.9608 4.8384 349015.8048 14.9928 15.8216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48135000 LDB: ============= START OF LOAD BALANCING ============== 87608.6 LDB: ============== END OF LOAD BALANCING =============== 87608.6 LDB: =============== DONE WITH MIGRATION ================ 87608.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87609 LDB: Largest compute 454 load 0.043490 is 13.2% of average load 0.330578 LDB: Average compute 0.011263 is 3.4% of average load 0.330578 LDB: TIME 87609 LOAD: AVG 0.330578 MAX 0.355885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87609 LOAD: AVG 0.330578 MAX 0.355885 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87609 LOAD: AVG 0.330578 MAX 0.348553 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87609 LDB: =============== DONE WITH MIGRATION ================ 87609 Info: useSync: 1 useProxySync: 0 PRESSURE: 48135500 -161.156 288.372 -13.2164 288.372 45.5306 -86.0923 -13.2164 -86.0923 899.495 GPRESSURE: 48135500 -164.004 377.212 -41.7051 119.704 -4.43783 -40.4363 -21.2123 80.7826 916.112 PRESSAVG: 48135500 -48.7972 -13.9139 -8.01463 -13.9139 48.6078 -35.1717 -8.01463 -35.1717 2.74786 GPRESSAVG: 48135500 -49.6583 -13.2143 -9.86166 -13.5265 48.3311 -37.7557 -7.36529 -34.9959 1.67136 TIMING: 48135500 CPU: 87608, 0.00940386/step Wall: 87608, 0.00940386/step, 4.87041 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48135500 1896.1475 10512.5803 6816.5754 99.2023 -81436.3189 668.4398 0.0000 0.0000 24391.0798 -37052.2938 309.9650 -61443.3736 -36884.3079 310.0857 261.2898 249.2234 349495.2233 0.8528 0.1147 PRESSURE: 48136000 -125.715 -132.669 44.4798 -132.669 -71.3998 273.356 44.4798 273.356 -194.791 GPRESSURE: 48136000 -54.103 -9.41866 137.242 -213.048 -96.8347 270.007 -59.7141 244.426 -121.016 PRESSAVG: 48136000 -29.8605 -23.7945 -21.8291 -23.7945 7.99446 64.5744 -21.8291 64.5744 5.95918 GPRESSAVG: 48136000 -28.4751 -23.3909 -21.6515 -25.641 4.79999 66.2917 -20.3077 63.6986 6.46826 TIMING: 48136000 CPU: 87612.7, 0.00934834/step Wall: 87612.7, 0.00934834/step, 4.84036 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48136000 1937.5140 10461.0042 6936.2287 86.8651 -81232.0875 579.4653 0.0000 0.0000 24586.4423 -36644.5680 312.4477 -61231.0103 -36462.4523 311.6959 -130.6353 -90.6514 348188.7434 -5.3023 -5.7356 PRESSURE: 48136500 875.176 -2.62236 -123.291 -2.62236 122.77 -18.7701 -123.291 -18.7701 192.755 GPRESSURE: 48136500 1031.32 -19.0031 -203.897 -9.65355 70.075 -98.3036 -28.9969 -114.721 109.691 PRESSAVG: 48136500 -39.0005 2.68989 25.5948 2.68989 37.2027 29.2542 25.5948 29.2542 6.92721 GPRESSAVG: 48136500 -39.1439 4.19817 25.8554 2.40897 39.1015 31.9139 24.0442 27.5259 7.23946 TIMING: 48136500 CPU: 87617.3, 0.00928244/step Wall: 87617.3, 0.00928244/step, 4.80495 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48136500 1892.8053 10398.3229 6804.1375 94.4953 -81352.9833 733.3479 0.0000 0.0000 24546.4723 -36883.4021 311.9398 -61429.8744 -36694.5249 311.1315 396.9002 403.6970 350247.1356 1.7098 2.3990 LDB: ============= START OF LOAD BALANCING ============== 87623.5 LDB: ============== END OF LOAD BALANCING =============== 87623.5 LDB: =============== DONE WITH MIGRATION ================ 87623.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87623.9 LDB: Largest compute 3083 load 0.044226 is 13.4% of average load 0.330576 LDB: Average compute 0.011279 is 3.4% of average load 0.330576 LDB: TIME 87623.9 LOAD: AVG 0.330576 MAX 0.353558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87623.9 LOAD: AVG 0.330576 MAX 0.353558 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87623.9 LOAD: AVG 0.330576 MAX 0.348368 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87623.9 LDB: =============== DONE WITH MIGRATION ================ 87623.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48137000 359.667 -388.626 -169.701 -388.626 -850.35 -233.601 -169.701 -233.601 43.3274 GPRESSURE: 48137000 132.504 -304.649 -163.561 -385.74 -663.212 -276.918 -96.8961 -444.273 136.908 PRESSAVG: 48137000 -27.7809 -28.5077 19.5948 -28.5077 11.2321 58.4306 19.5948 58.4306 -8.76635 GPRESSAVG: 48137000 -28.0703 -29.2226 19.2566 -28.1993 10.8563 57.3251 18.42 60.7071 -9.61984 TIMING: 48137000 CPU: 87622, 0.00932487/step Wall: 87622, 0.00932487/step, 4.82562 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48137000 1906.5578 10414.3086 6857.8033 87.1618 -81060.7453 495.2529 0.0000 0.0000 24362.1669 -36937.4940 309.5976 -61299.6609 -36759.1304 311.6356 -149.1187 -131.2664 349709.4932 -8.4384 -8.9446 PRESSURE: 48137500 -210.915 10.8449 237.354 10.8449 -367.844 104.671 237.354 104.671 -365.912 GPRESSURE: 48137500 -223.188 69.7709 30.8796 -65.4025 -390.085 120.137 147.082 177.475 -348.02 PRESSAVG: 48137500 42.7207 -102.381 13.1861 -102.381 16.7969 -1.28821 13.1861 -1.28821 20.0592 GPRESSAVG: 48137500 40.7385 -103.12 16.3434 -102.251 16.686 -1.0072 11.6352 -1.46807 21.1819 TIMING: 48137500 CPU: 87626.6, 0.00924308/step Wall: 87626.6, 0.00924308/step, 4.78201 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48137500 1906.2716 10516.2975 6823.8825 83.8368 -81463.8798 647.3233 0.0000 0.0000 24459.0604 -37027.2078 310.8289 -61486.2682 -36855.0217 310.9999 -314.8902 -320.4310 350088.4795 26.5256 26.2022 PRESSURE: 48138000 194.777 185.615 103.896 185.615 -277.052 -508.307 103.896 -508.307 -448.869 GPRESSURE: 48138000 214.146 65.4466 115.665 88.5793 -333.723 -302.102 52.4129 -320.649 -372.584 PRESSAVG: 48138000 45.2856 -24.8279 42.6555 -24.8279 -30.5505 -6.05372 42.6555 -6.05372 44.5796 GPRESSAVG: 48138000 45.6586 -26.5879 40.8638 -24.328 -29.0944 -5.35492 43.4765 -6.38728 43.6614 TIMING: 48138000 CPU: 87631.3, 0.00932073/step Wall: 87631.3, 0.00932073/step, 4.82089 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48138000 1979.0823 10294.0125 6824.8899 97.3498 -80997.4130 452.1736 0.0000 0.0000 24527.7908 -36822.1142 311.7024 -61349.9050 -36650.9754 311.2035 -177.0483 -164.0537 351328.6333 19.7716 20.0752 PRESSURE: 48138500 -3.91084 216.771 -48.3483 216.771 288.028 -379.574 -48.3483 -379.574 -190.044 GPRESSURE: 48138500 -100.669 274.807 -68.572 161.628 347.629 -356.224 -3.86508 -227.924 -52.5807 PRESSAVG: 48138500 -29.6791 1.36925 -3.98014 1.36925 6.37873 -15.8041 -3.98014 -15.8041 59.6738 GPRESSAVG: 48138500 -30.6294 1.60218 -3.04445 3.30131 8.82413 -14.7285 -4.53658 -16.8767 59.6796 TIMING: 48138500 CPU: 87635.9, 0.00931638/step Wall: 87635.9, 0.00931638/step, 4.81734 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48138500 1927.9141 10560.8808 6896.2220 76.0622 -81200.8286 471.4526 0.0000 0.0000 24679.5725 -36588.7244 313.6312 -61268.2969 -36415.1932 311.3753 31.3579 64.7930 352158.5643 12.1245 12.6248 LDB: ============= START OF LOAD BALANCING ============== 87638.4 LDB: ============== END OF LOAD BALANCING =============== 87638.4 LDB: =============== DONE WITH MIGRATION ================ 87638.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87638.8 LDB: Largest compute 454 load 0.044514 is 13.6% of average load 0.327663 LDB: Average compute 0.011178 is 3.4% of average load 0.327663 LDB: TIME 87638.8 LOAD: AVG 0.327663 MAX 0.348068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87638.8 LOAD: AVG 0.327663 MAX 0.348068 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87638.8 LOAD: AVG 0.327663 MAX 0.344857 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87638.8 LDB: =============== DONE WITH MIGRATION ================ 87638.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48139000 -314.25 -46.152 -260.779 -46.152 -76.2115 310.609 -260.779 310.609 -304.009 GPRESSURE: 48139000 -264.06 -99.1057 -63.3668 -84.8108 -77.27 215.032 -327.67 172.369 -309.259 PRESSAVG: 48139000 -37.8991 23.5563 -72.6975 23.5563 -16.8615 12.0152 -72.6975 12.0152 -45.4723 GPRESSAVG: 48139000 -37.5821 26.2497 -73.1423 22.7773 -15.7789 12.5798 -72.6331 12.1708 -47.3825 TIMING: 48139000 CPU: 87640.6, 0.00929224/step Wall: 87640.6, 0.00929224/step, 4.80357 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48139000 1922.2519 10342.4268 6870.3845 83.9986 -81084.7600 526.0012 0.0000 0.0000 24526.6604 -36813.0366 311.6880 -61339.6970 -36636.5213 310.9818 -231.4902 -216.8628 351177.1546 -33.4110 -33.5812 PRESSURE: 48139500 156.87 268.831 70.5823 268.831 -337.392 -65.988 70.5823 -65.988 -29.6543 GPRESSURE: 48139500 118.61 183.831 105.093 268.619 -184.954 -127.293 51.8052 -90.2917 -23.2364 PRESSAVG: 48139500 -56.7646 7.56072 -6.34864 7.56072 4.66152 43.4338 -6.34864 43.4338 -12.4306 GPRESSAVG: 48139500 -56.1078 4.62616 -7.12583 7.96914 2.99721 43.3283 -6.25623 44.046 -10.2443 TIMING: 48139500 CPU: 87645.2, 0.00931278/step Wall: 87645.2, 0.00931277/step, 4.81289 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48139500 1895.1154 10284.1926 6884.6949 86.8674 -81301.1747 748.7940 0.0000 0.0000 24303.8072 -37097.7032 308.8559 -61401.5104 -36918.1582 310.2252 -70.0588 -29.8601 352111.7978 -21.5112 -21.1183 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 -7.24457 125.149 158.638 125.149 362.774 373.874 158.638 373.874 360.421 GPRESSURE: 48140000 25.2502 115.977 119.062 53.5365 356.221 181.682 263.609 341.428 343.858 PRESSAVG: 48140000 -34.5385 -81.2151 31.1687 -81.2151 27.707 4.09425 31.1687 4.09425 -26.5438 GPRESSAVG: 48140000 -34.9793 -79.4863 34.2043 -79.0948 28.2144 6.60665 31.3873 2.25955 -25.4411 TIMING: 48140000 CPU: 87649.9, 0.00931734/step Wall: 87649.9, 0.00931735/step, 4.81396 hours remaining, 3944.851562 MB of memory 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 1850.5201 10468.2908 6834.0681 92.6082 -81195.7990 636.2118 0.0000 0.0000 24439.1929 -36874.9071 310.5764 -61314.1000 -36688.3491 309.2659 238.6503 241.7766 351046.3786 -11.1251 -10.7353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48140000 LDB: ============= START OF LOAD BALANCING ============== 87653.3 LDB: ============== END OF LOAD BALANCING =============== 87653.3 LDB: =============== DONE WITH MIGRATION ================ 87653.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87653.7 LDB: Largest compute 666 load 0.045818 is 14.0% of average load 0.327330 LDB: Average compute 0.011194 is 3.4% of average load 0.327330 LDB: TIME 87653.7 LOAD: AVG 0.32733 MAX 0.35438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87653.7 LOAD: AVG 0.32733 MAX 0.35438 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87653.7 LOAD: AVG 0.32733 MAX 0.343831 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87653.7 LDB: =============== DONE WITH MIGRATION ================ 87653.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48140500 -695.86 -171.581 285.973 -171.581 86.0371 317.672 285.973 317.672 -430.297 GPRESSURE: 48140500 -554.46 -219.591 223.22 -87.7394 155.823 362.323 429.289 359.435 -561.884 PRESSAVG: 48140500 0.195506 -0.914274 -29.2737 -0.914274 -48.8817 14.1165 -29.2737 14.1165 6.69919 GPRESSAVG: 48140500 1.29224 -1.3084 -28.561 -1.28417 -48.7336 14.8574 -30.4554 16.3756 4.81611 TIMING: 48140500 CPU: 87654.5, 0.00929518/step Wall: 87654.5, 0.00929518/step, 4.80122 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48140500 1939.4100 10496.6753 6898.9417 85.9168 -81338.5524 722.0611 0.0000 0.0000 24481.0105 -36714.5370 311.1079 -61195.5474 -36548.5729 310.6382 -346.7064 -320.1734 350312.6374 -13.9957 -14.2084 PRESSURE: 48141000 1159.58 -278.432 -292.002 -278.432 546.482 8.94724 -292.002 8.94724 148.865 GPRESSURE: 48141000 1090.93 -54.672 -388.166 -169.85 652.712 -9.28683 -218.326 56.5589 116.936 PRESSAVG: 48141000 -35.0235 -4.1416 -0.0373549 -4.1416 63.9308 -4.19384 -0.0373549 -4.19384 -7.03442 GPRESSAVG: 48141000 -36.2532 -2.35817 0.643951 -2.8734 63.6687 -6.62875 0.00715658 -4.0865 -7.27144 TIMING: 48141000 CPU: 87659.2, 0.00923003/step Wall: 87659.2, 0.00923003/step, 4.76629 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48141000 1885.6506 10469.4238 6926.8497 90.3553 -81529.4218 890.4668 0.0000 0.0000 24345.8818 -36920.7939 309.3906 -61266.6756 -36746.9024 311.2930 618.3096 620.1924 349296.5039 7.2910 6.7147 PRESSURE: 48141500 -121.055 -29.3661 -33.0878 -29.3661 -390.177 179.754 -33.0878 179.754 12.0388 GPRESSURE: 48141500 6.22042 -162.565 -59.9075 13.6658 -360.953 139.454 -69.9262 64.0389 -16.7698 PRESSAVG: 48141500 -12.3429 -20.4426 -41.0867 -20.4426 17.9612 7.74518 -41.0867 7.74518 1.6139 GPRESSAVG: 48141500 -13.11 -21.849 -41.6787 -19.5474 16.1808 7.46159 -42.5839 6.08553 1.96574 TIMING: 48141500 CPU: 87663.8, 0.00920655/step Wall: 87663.8, 0.00920655/step, 4.75288 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48141500 1936.9550 10427.1469 6876.1653 91.5539 -81322.5645 614.5034 0.0000 0.0000 24585.7108 -36790.5292 312.4384 -61376.2400 -36613.9302 310.8457 -166.3975 -123.8342 349103.8950 2.4107 1.6788 LDB: ============= START OF LOAD BALANCING ============== 87668.1 LDB: ============== END OF LOAD BALANCING =============== 87668.1 LDB: =============== DONE WITH MIGRATION ================ 87668.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87668.4 LDB: Largest compute 666 load 0.044611 is 13.5% of average load 0.329857 LDB: Average compute 0.011270 is 3.4% of average load 0.329857 LDB: TIME 87668.4 LOAD: AVG 0.329857 MAX 0.35215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87668.4 LOAD: AVG 0.329857 MAX 0.35215 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87668.4 LOAD: AVG 0.329857 MAX 0.347763 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87668.4 LDB: =============== DONE WITH MIGRATION ================ 87668.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48142000 76.6623 -75.3757 199.931 -75.3757 -70.6455 100.809 199.931 100.809 -408.986 GPRESSURE: 48142000 8.53102 -33.007 105.231 -162.743 -130.873 119.93 197.923 55.3402 -204.845 PRESSAVG: 48142000 49.7207 -57.2145 1.47784 -57.2145 -20.7848 -24.4202 1.47784 -24.4202 -10.8523 GPRESSAVG: 48142000 49.7215 -56.1867 2.80244 -59.6339 -19.9144 -23.818 1.96051 -25.13 -11.1317 TIMING: 48142000 CPU: 87668.4, 0.00924537/step Wall: 87668.4, 0.00924537/step, 4.77164 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48142000 1854.1868 10454.2298 6910.5654 82.2464 -81207.2203 583.9827 0.0000 0.0000 24390.9016 -36931.1076 309.9628 -61322.0092 -36755.8554 311.1221 -134.3231 -109.0622 349904.4341 6.0279 6.2251 PRESSURE: 48142500 -592.403 -462.798 89.6586 -462.798 -215.699 -12.6285 89.6586 -12.6285 213.322 GPRESSURE: 48142500 -519.308 -432.011 53.7979 -390.158 -171.609 -9.57147 72.7524 65.7693 190.081 PRESSAVG: 48142500 -35.9783 -37.3178 1.29432 -37.3178 47.7187 -8.32013 1.29432 -8.32013 8.11364 GPRESSAVG: 48142500 -35.0686 -33.4744 0.492262 -36.3399 46.9178 -7.30657 3.14788 -7.82247 6.80381 TIMING: 48142500 CPU: 87673, 0.00926026/step Wall: 87673, 0.00926026/step, 4.77804 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48142500 1921.8573 10340.9504 6888.6157 90.9953 -81458.0628 686.1345 0.0000 0.0000 24341.2777 -37188.2320 309.3321 -61529.5097 -36992.2451 310.3026 -198.2603 -166.9453 350396.2513 6.6180 6.2177 PRESSURE: 48143000 -610.26 111.116 -271.971 111.116 -362.092 -384.106 -271.971 -384.106 -234.469 GPRESSURE: 48143000 -561.021 49.2136 -236.005 121.326 -213.487 -300.318 -93.5239 -377.045 -315.56 PRESSAVG: 48143000 -48.9352 -30.0054 -68.8235 -30.0054 44.3092 12.1484 -68.8235 12.1484 28.3259 GPRESSAVG: 48143000 -48.0236 -29.3628 -68.4961 -28.6992 42.7105 13.0087 -68.8232 9.66284 27.4871 TIMING: 48143000 CPU: 87677.6, 0.00924134/step Wall: 87677.6, 0.00924133/step, 4.76699 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48143000 1901.1239 10419.4403 6952.3364 77.1194 -81127.5049 454.5032 0.0000 0.0000 24334.5247 -36988.4570 309.2463 -61322.9817 -36801.9767 310.3508 -402.2737 -363.3559 351026.7037 7.9000 7.3913 LDB: ============= START OF LOAD BALANCING ============== 87682.9 LDB: ============== END OF LOAD BALANCING =============== 87682.9 LDB: =============== DONE WITH MIGRATION ================ 87682.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87683.2 LDB: Largest compute 454 load 0.043281 is 13.2% of average load 0.328228 LDB: Average compute 0.011220 is 3.4% of average load 0.328228 LDB: TIME 87683.2 LOAD: AVG 0.328228 MAX 0.355171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87683.2 LOAD: AVG 0.328228 MAX 0.355171 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87683.2 LOAD: AVG 0.328228 MAX 0.345982 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87683.2 LDB: =============== DONE WITH MIGRATION ================ 87683.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48143500 60.2675 78.1943 286.116 78.1943 -234.617 -339.611 286.116 -339.611 577.044 GPRESSURE: 48143500 229.941 -126.487 181.45 9.13353 -297.004 -274.173 246.973 -174.653 487.093 PRESSAVG: 48143500 -47.2571 50.1538 -50.9171 50.1538 66.4356 -51.7744 -50.9171 -51.7744 -4.14052 GPRESSAVG: 48143500 -45.8017 52.0302 -51.7123 49.0926 64.4301 -50.4875 -50.0038 -51.3206 -2.89505 TIMING: 48143500 CPU: 87682.2, 0.00923413/step Wall: 87682.2, 0.00923413/step, 4.76199 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48143500 1903.1439 10372.7031 6880.4842 93.8894 -81411.0103 734.0107 0.0000 0.0000 24414.5624 -37012.2166 310.2634 -61426.7791 -36835.0174 310.2065 134.2313 140.0100 350795.1937 5.0127 5.2445 PRESSURE: 48144000 259.468 250.677 -380.88 250.677 -102.746 100.261 -380.88 100.261 391.857 GPRESSURE: 48144000 259.261 216.782 -385.224 252.862 -27.0991 175.119 -305.911 105.296 384.329 PRESSAVG: 48144000 -40.2574 41.5993 15.3164 41.5993 -5.52499 19.2367 15.3164 19.2367 -3.00254 GPRESSAVG: 48144000 -39.9194 42.0205 14.1716 40.302 -5.5038 21.2256 14.5815 18.2545 -2.93833 TIMING: 48144000 CPU: 87686.9, 0.00925554/step Wall: 87686.9, 0.00925554/step, 4.77175 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48144000 1829.1706 10428.0175 6895.3196 96.9034 -81290.9552 641.2351 0.0000 0.0000 24577.5069 -36822.8020 312.3342 -61400.3090 -36636.4074 311.1662 182.8599 205.4968 349830.8716 -16.2616 -16.1205 PRESSURE: 48144500 144.185 -121.489 67.9278 -121.489 63.2133 350.62 67.9278 350.62 654.23 GPRESSURE: 48144500 171.78 -44.1043 26.5774 26.4026 45.8893 325.624 -127.847 115.772 663.181 PRESSAVG: 48144500 -53.2376 36.0792 -11.0515 36.0792 13.9076 71.3906 -11.0515 71.3906 -15.4511 GPRESSAVG: 48144500 -53.6513 34.1701 -11.1846 34.9907 13.4597 69.8191 -9.45082 70.5902 -13.8728 TIMING: 48144500 CPU: 87691.5, 0.00925882/step Wall: 87691.5, 0.00925882/step, 4.77215 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48144500 1891.6195 10497.7492 6906.9889 94.8977 -80935.8077 428.5955 0.0000 0.0000 24472.5929 -36643.3639 311.0009 -61115.9568 -36472.2930 311.4902 287.2093 293.6167 349355.3273 -18.2604 -18.0214 LDB: ============= START OF LOAD BALANCING ============== 87697.6 LDB: ============== END OF LOAD BALANCING =============== 87697.6 LDB: =============== DONE WITH MIGRATION ================ 87697.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87698 LDB: Largest compute 3083 load 0.043926 is 13.3% of average load 0.329771 LDB: Average compute 0.011263 is 3.4% of average load 0.329771 LDB: TIME 87698 LOAD: AVG 0.329771 MAX 0.353312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87698 LOAD: AVG 0.329771 MAX 0.353312 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87698 LOAD: AVG 0.329771 MAX 0.347696 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87698 LDB: =============== DONE WITH MIGRATION ================ 87698 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48145000 WRITING COORDINATES TO RESTART FILE AT STEP 48145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48145000 -49.2629 -154.44 70.6993 -154.44 483.331 250.604 70.6993 250.604 -787.758 GPRESSURE: 48145000 8.1095 -78.983 -4.18471 -350.656 338.045 328.369 -178.054 129.696 -687.788 PRESSAVG: 48145000 18.8029 -34.0783 17.5299 -34.0783 18.0247 28.4011 17.5299 28.4011 27.5114 GPRESSAVG: 48145000 17.9158 -34.9259 16.696 -33.7284 16.4477 28.3599 18.4606 28.8942 28.1994 TIMING: 48145000 CPU: 87696.1, 0.00925905/step Wall: 87696.1, 0.00925905/step, 4.77098 hours remaining, 3944.851562 MB of memory 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 1927.8067 10461.3000 6852.8510 85.7322 -81565.8004 649.6844 0.0000 0.0000 24482.7994 -37105.6266 311.1306 -61588.4260 -36932.2298 310.6543 -117.8966 -113.8777 350420.0046 21.4463 20.8543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48145000 PRESSURE: 48145500 147.643 -219.986 51.947 -219.986 178.034 134.256 51.947 134.256 138.346 GPRESSURE: 48145500 69.3317 -160.541 -14.9363 -86.1057 285.259 -27.2411 21.1466 87.6507 117.337 PRESSAVG: 48145500 -35.3351 -62.1424 33.4808 -62.1424 76.2891 9.90361 33.4808 9.90361 19.4571 GPRESSAVG: 48145500 -36.5741 -62.1983 31.5273 -60.7904 75.2527 8.29583 33.267 10.4724 17.6933 TIMING: 48145500 CPU: 87700.8, 0.00927608/step Wall: 87700.8, 0.00927608/step, 4.77847 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48145500 1889.9116 10466.1661 6936.2561 92.2524 -81555.3408 772.8892 0.0000 0.0000 24317.8088 -37080.0565 309.0339 -61397.8654 -36901.5000 310.1824 154.6742 157.3094 350839.0713 20.1371 18.7906 PRESSURE: 48146000 457.898 332.432 302.356 332.432 -725.076 -28.598 302.356 -28.598 -374.713 GPRESSURE: 48146000 479.522 339.897 389.135 345.862 -675.216 -105.722 332.21 135.517 -285.017 PRESSAVG: 48146000 9.93436 16.2632 11.1946 16.2632 43.9757 26.4443 11.1946 26.4443 0.368096 GPRESSAVG: 48146000 9.87379 18.4207 12.4327 17.0829 45.5474 26.0023 8.18748 27.5789 -0.699583 TIMING: 48146000 CPU: 87705.4, 0.00932255/step Wall: 87705.4, 0.00932255/step, 4.80111 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48146000 1907.5183 10396.9190 6818.9825 89.8982 -81492.6434 714.7928 0.0000 0.0000 24604.4841 -36960.0485 312.6770 -61564.5326 -36769.0232 309.9362 -213.9639 -160.2371 350051.7767 18.0927 18.2405 PRESSURE: 48146500 -96.7407 -288.535 -61.1477 -288.535 299.513 -136.505 -61.1477 -136.505 60.8422 GPRESSURE: 48146500 -18.6354 -126.321 -57.8437 -339.261 160.822 -68.744 -52.7287 -76.377 187.136 PRESSAVG: 48146500 -26.5314 27.255 65.886 27.255 5.7104 -36.4168 65.886 -36.4168 4.65545 GPRESSAVG: 48146500 -26.5318 28.3756 66.1714 26.1425 5.54653 -35.4751 66.9185 -36.994 2.8138 TIMING: 48146500 CPU: 87710.1, 0.00927572/step Wall: 87710.1, 0.00927571/step, 4.7757 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48146500 1871.1980 10450.0810 6914.0002 87.7963 -81246.3735 480.1469 0.0000 0.0000 24362.0552 -37081.0960 309.5962 -61443.1512 -36904.2914 310.2278 87.8716 109.7741 349911.5298 -5.3885 -6.0572 LDB: ============= START OF LOAD BALANCING ============== 87712.5 LDB: ============== END OF LOAD BALANCING =============== 87712.5 LDB: =============== DONE WITH MIGRATION ================ 87712.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87712.9 LDB: Largest compute 1084 load 0.044694 is 13.5% of average load 0.331441 LDB: Average compute 0.011261 is 3.4% of average load 0.331441 LDB: TIME 87712.9 LOAD: AVG 0.331441 MAX 0.360655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87712.9 LOAD: AVG 0.331441 MAX 0.360655 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87712.9 LOAD: AVG 0.331441 MAX 0.349425 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87712.9 LDB: =============== DONE WITH MIGRATION ================ 87712.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48147000 -263.038 -383.885 -265.135 -383.885 -621.649 -279.928 -265.135 -279.928 29.0416 GPRESSURE: 48147000 -378.615 -271.804 -201.283 -282.771 -584.87 -197.65 -315.67 -387.525 119.469 PRESSAVG: 48147000 -26.7573 -13.6372 46.4301 -13.6372 30.0234 -52.0499 46.4301 -52.0499 21.0483 GPRESSAVG: 48147000 -27.7575 -14.095 46.1255 -14.2388 28.5741 -50.8612 44.9895 -54.5546 22.7535 TIMING: 48147000 CPU: 87714.7, 0.00934558/step Wall: 87714.7, 0.00934558/step, 4.81038 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48147000 1939.3245 10443.2301 6925.7318 88.6959 -81158.9561 517.0401 0.0000 0.0000 24352.8563 -36892.0774 309.4793 -61244.9338 -36711.3549 309.9265 -285.2150 -281.3386 351414.3491 8.1048 7.8567 PRESSURE: 48147500 -186.711 173.146 -382.808 173.146 -317.951 -290.211 -382.808 -290.211 -230.758 GPRESSURE: 48147500 -42.3961 132.799 -461.097 82.55 -254.437 -270.909 -252.969 -411 -267.795 PRESSAVG: 48147500 -24.9791 31.998 29.9203 31.998 -9.09099 -39.6835 29.9203 -39.6835 22.7436 GPRESSAVG: 48147500 -24.0845 30.8448 30.3583 30.2259 -11.528 -40.4425 26.9394 -39.5883 22.7245 TIMING: 48147500 CPU: 87719.4, 0.00928931/step Wall: 87719.4, 0.00928931/step, 4.78012 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48147500 1940.8344 10444.4797 6817.3554 81.6949 -81466.3782 629.3530 0.0000 0.0000 24497.7289 -37054.9320 311.3203 -61552.6609 -36873.8536 310.7210 -245.1398 -188.2094 350847.5449 -3.7755 -4.2960 PRESSURE: 48148000 208.457 -129.281 -398.043 -129.281 25.5129 -285.899 -398.043 -285.899 -222.45 GPRESSURE: 48148000 312.324 -117.079 -343.947 -17.4593 47.2998 -198.856 -71.4304 -171.71 -238.613 PRESSAVG: 48148000 71.3344 11.6358 35.9978 11.6358 -72.1409 9.78725 35.9978 9.78725 34.8597 GPRESSAVG: 48148000 72.8862 12.856 37.1343 12.291 -71.2906 10.7341 36.7932 10.678 33.9957 TIMING: 48148000 CPU: 87724.1, 0.00936589/step Wall: 87724.1, 0.00936589/step, 4.81823 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48148000 1892.8976 10445.6833 6912.2826 83.9777 -81417.4131 556.3169 0.0000 0.0000 24308.8194 -37217.4356 308.9196 -61526.2549 -37027.3493 309.5386 3.8399 40.3370 349020.9379 11.3511 11.8637 LDB: ============= START OF LOAD BALANCING ============== 87727.5 LDB: ============== END OF LOAD BALANCING =============== 87727.5 LDB: =============== DONE WITH MIGRATION ================ 87727.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87727.9 LDB: Largest compute 1084 load 0.043841 is 13.2% of average load 0.330902 LDB: Average compute 0.011261 is 3.4% of average load 0.330902 LDB: TIME 87727.9 LOAD: AVG 0.330902 MAX 0.358907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87727.9 LOAD: AVG 0.330902 MAX 0.358907 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87727.9 LOAD: AVG 0.330902 MAX 0.348485 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87727.9 LDB: =============== DONE WITH MIGRATION ================ 87727.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48148500 -328.328 -329.2 393.718 -329.2 -197.735 -101.101 393.718 -101.101 -278.706 GPRESSURE: 48148500 -300.504 -379.756 371.308 -322.309 -156.478 -12.8934 412.11 88.4254 -316.752 PRESSAVG: 48148500 -71.6052 -3.58042 40.1109 -3.58042 50.3727 5.06436 40.1109 5.06436 12.9176 GPRESSAVG: 48148500 -70.7002 -2.17976 39.5868 -2.82716 49.3652 5.41248 38.1106 5.98815 12.4165 TIMING: 48148500 CPU: 87728.8, 0.00938351/step Wall: 87728.8, 0.00938351/step, 4.82599 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48148500 1875.7053 10422.5917 6859.0368 107.2511 -81053.3231 493.3390 0.0000 0.0000 24423.6813 -36871.7179 310.3793 -61295.3992 -36692.8694 310.7505 -268.2561 -257.9112 350715.2742 -2.7716 -2.9729 PRESSURE: 48149000 -422.696 134.917 78.8114 134.917 -62.638 -429.955 78.8114 -429.955 163.184 GPRESSURE: 48149000 -339.028 139.243 70.2503 112.605 -1.83414 -401.734 -92.5241 -336.215 57.6205 PRESSAVG: 48149000 -29.3354 -9.74055 -48.0909 -9.74055 12.865 -21.9418 -48.0909 -21.9418 0.189333 GPRESSAVG: 48149000 -29.7196 -8.95407 -48.3406 -11.8484 11.5666 -22.7892 -46.8635 -19.6158 0.07817 TIMING: 48149000 CPU: 87733.4, 0.00927216/step Wall: 87733.4, 0.00927217/step, 4.76744 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48149000 1974.6346 10382.9917 6890.8450 86.8146 -81257.4571 671.4691 0.0000 0.0000 24329.4538 -36921.2483 309.1819 -61250.7022 -36746.7419 311.7688 -107.3833 -94.4138 350999.6531 -5.4270 -6.0249 PRESSURE: 48149500 -32.5363 -301.467 111.452 -301.467 134.516 209.257 111.452 209.257 82.3446 GPRESSURE: 48149500 -152.084 -131.612 18.4382 -169.051 153.872 180.174 109.754 209.25 199.118 PRESSAVG: 48149500 -69.5203 -16.9213 -18.7742 -16.9213 97.7886 -31.0276 -18.7742 -31.0276 9.7902 GPRESSAVG: 48149500 -69.1325 -18.027 -17.1835 -17.5677 96.5177 -29.7999 -18.3357 -32.6829 8.85462 TIMING: 48149500 CPU: 87738, 0.00927323/step Wall: 87738, 0.00927323/step, 4.7667 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48149500 1899.9714 10476.6624 6858.0467 92.8150 -81618.8065 703.7871 0.0000 0.0000 24386.4590 -37201.0649 309.9063 -61587.5239 -37013.5750 309.8951 61.4415 66.9689 350152.8494 12.6862 12.0799 LDB: ============= START OF LOAD BALANCING ============== 87742.4 LDB: ============== END OF LOAD BALANCING =============== 87742.4 LDB: =============== DONE WITH MIGRATION ================ 87742.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87742.7 LDB: Largest compute 454 load 0.044580 is 13.5% of average load 0.330044 LDB: Average compute 0.011251 is 3.4% of average load 0.330044 LDB: TIME 87742.7 LOAD: AVG 0.330044 MAX 0.36335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87742.7 LOAD: AVG 0.330044 MAX 0.36335 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87742.7 LOAD: AVG 0.330044 MAX 0.347758 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87742.7 LDB: =============== DONE WITH MIGRATION ================ 87742.7 Info: useSync: 1 useProxySync: 0 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 -794.41 -71.1958 -34.66 -71.1958 -13.4536 151.89 -34.66 151.89 -143.674 GPRESSURE: 48150000 -677.765 -274.754 -152.115 -37.0192 -228.288 78.9118 -30.7654 61.7629 -38.042 PRESSAVG: 48150000 16.5987 2.56881 -45.0353 2.56881 -26.2375 -52.3596 -45.0353 -52.3596 3.40287 GPRESSAVG: 48150000 15.023 4.15317 -46.4401 1.45491 -26.521 -51.6468 -45.7228 -52.1445 3.8347 TIMING: 48150000 CPU: 87742.7, 0.00936094/step Wall: 87742.7, 0.00936094/step, 4.81048 hours remaining, 3944.851562 MB of memory 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 1993.7132 10557.6712 6846.0550 103.8903 -81487.9979 605.1038 0.0000 0.0000 24244.5570 -37137.0073 308.1030 -61381.5643 -36969.5779 310.9000 -317.1792 -314.6982 350876.1949 -2.0787 -2.5544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48150000 PRESSURE: 48150500 -128.697 -178.904 37.7872 -178.904 717.665 79.3199 37.7872 79.3199 189.761 GPRESSURE: 48150500 -74.6025 -94.0101 219.571 -316.762 646.256 -27.5567 85.8468 204.868 208.115 PRESSAVG: 48150500 -8.72952 22.2253 -0.13772 22.2253 15.9108 26.8033 -0.13772 26.8033 36.8547 GPRESSAVG: 48150500 -8.99945 23.7035 1.51073 21.2468 16.8521 26.1716 -0.236535 30.4867 36.4515 TIMING: 48150500 CPU: 87747.4, 0.00928832/step Wall: 87747.4, 0.00928832/step, 4.77188 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48150500 1857.1354 10416.6082 6884.2786 97.2743 -81351.7699 599.0618 0.0000 0.0000 24307.1376 -37190.2739 308.8983 -61497.4116 -37012.6312 310.1521 259.5762 259.9227 349663.4941 14.6787 14.7680 PRESSURE: 48151000 39.6389 -284.629 -6.47833 -284.629 267.444 -186.603 -6.47833 -186.603 44.0986 GPRESSURE: 48151000 7.31885 -290.837 -11.2198 -164.274 397.654 -171.568 -89.5634 -210.121 5.46295 PRESSAVG: 48151000 -3.27925 43.9257 -28.8549 43.9257 26.1506 12.2042 -28.8549 12.2042 19.2832 GPRESSAVG: 48151000 -2.73483 47.5015 -27.5266 44.0127 24.0008 11.383 -29.7003 11.5761 19.7267 TIMING: 48151000 CPU: 87752, 0.00927275/step Wall: 87752, 0.00927275/step, 4.76259 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48151000 1915.4554 10580.3892 6834.7577 93.0722 -81100.7992 450.9754 0.0000 0.0000 24364.0689 -36862.0804 309.6218 -61226.1494 -36689.4608 310.3619 117.0606 136.8118 351860.7887 14.0515 13.6642 LDB: ============= START OF LOAD BALANCING ============== 87757.2 LDB: ============== END OF LOAD BALANCING =============== 87757.2 LDB: =============== DONE WITH MIGRATION ================ 87757.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87757.6 LDB: Largest compute 1084 load 0.044525 is 13.6% of average load 0.327870 LDB: Average compute 0.011171 is 3.4% of average load 0.327870 LDB: TIME 87757.6 LOAD: AVG 0.32787 MAX 0.348278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87757.6 LOAD: AVG 0.32787 MAX 0.348278 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87757.6 LOAD: AVG 0.32787 MAX 0.345482 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87757.6 LDB: =============== DONE WITH MIGRATION ================ 87757.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48151500 -280.267 -236.671 -107.8 -236.671 25.4955 -180.127 -107.8 -180.127 546.552 GPRESSURE: 48151500 -130.148 -224.251 -54.1189 -259.86 22.3399 -135.337 -92.0547 -149.583 473.053 PRESSAVG: 48151500 -93.1362 -40.9094 -46.4575 -40.9094 32.6764 -41.8743 -46.4575 -41.8743 -8.35615 GPRESSAVG: 48151500 -91.4648 -41.5274 -47.4752 -40.0668 32.7125 -39.7385 -45.8678 -40.8357 -7.74044 TIMING: 48151500 CPU: 87756.6, 0.00929513/step Wall: 87756.6, 0.00929513/step, 4.77279 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48151500 1921.3645 10441.0933 6916.1429 80.9644 -81458.6508 653.4408 0.0000 0.0000 24344.1384 -37101.5066 309.3685 -61445.6450 -36931.6074 310.4094 97.2602 121.7482 350433.9689 -22.9387 -22.1642 PRESSURE: 48152000 450.635 109.727 465.414 109.727 -490.085 -247.777 465.414 -247.777 -356.242 GPRESSURE: 48152000 386.029 221.817 549.398 83.3167 -439.417 -97.8749 307.232 -233.11 -208.533 PRESSAVG: 48152000 -43.8473 40.0188 26.4665 40.0188 71.2035 -39.7784 26.4665 -39.7784 28.7889 GPRESSAVG: 48152000 -43.5185 40.0524 27.5377 38.0838 71.7494 -40.5813 24.6251 -39.9866 29.8299 TIMING: 48152000 CPU: 87761.3, 0.00932305/step Wall: 87761.3, 0.00932305/step, 4.78583 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48152000 1917.7255 10349.2888 6904.9360 82.5438 -81363.9274 769.6835 0.0000 0.0000 24382.1046 -36957.6452 309.8510 -61339.7498 -36792.5507 309.5412 -131.8975 -87.3069 350824.4012 18.7150 19.3536 PRESSURE: 48152500 62.2504 -58.2263 136.28 -58.2263 172.798 -193.688 136.28 -193.688 1107.49 GPRESSURE: 48152500 44.3462 0.717136 -55.7994 3.42893 324.48 -329.945 275.993 93.566 1053.47 PRESSAVG: 48152500 7.07166 -30.4156 30.5065 -30.4156 56.0777 2.59466 30.5065 2.59466 -7.43836 GPRESSAVG: 48152500 5.64768 -32.2135 31.672 -28.9663 57.7933 4.47328 31.5586 5.26964 -7.33158 TIMING: 48152500 CPU: 87766, 0.00930333/step Wall: 87766, 0.00930333/step, 4.77442 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48152500 1843.2343 10495.5119 6889.6018 98.9411 -81389.6349 739.7128 0.0000 0.0000 24320.5683 -37002.0646 309.0689 -61322.6329 -36828.0950 310.2997 447.5145 474.0980 348629.2790 18.5703 18.7031 LDB: ============= START OF LOAD BALANCING ============== 87772.1 LDB: ============== END OF LOAD BALANCING =============== 87772.1 LDB: =============== DONE WITH MIGRATION ================ 87772.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87772.5 LDB: Largest compute 454 load 0.047259 is 14.3% of average load 0.330308 LDB: Average compute 0.011232 is 3.4% of average load 0.330308 LDB: TIME 87772.5 LOAD: AVG 0.330308 MAX 0.351735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87772.5 LOAD: AVG 0.330308 MAX 0.351735 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87772.5 LOAD: AVG 0.330308 MAX 0.347934 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87772.5 LDB: =============== DONE WITH MIGRATION ================ 87772.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48153000 -88.0758 196.003 62.3893 196.003 -606.094 -194.523 62.3893 -194.523 44.0922 GPRESSURE: 48153000 -112.154 240.526 68.7626 205.391 -558.916 -91.812 30.0599 -44.8029 56.0942 PRESSAVG: 48153000 -2.86306 -17.23 10.4728 -17.23 85.3108 -14.7169 10.4728 -14.7169 -31.9065 GPRESSAVG: 48153000 -4.41913 -16.5135 7.61908 -16.846 83.8882 -13.9633 11.1393 -15.5693 -32.1789 TIMING: 48153000 CPU: 87770.6, 0.00932411/step Wall: 87770.6, 0.00932411/step, 4.78379 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48153000 1919.6486 10519.8335 6882.4614 91.1346 -81529.9007 665.3984 0.0000 0.0000 24484.6479 -36966.7763 311.1541 -61451.4242 -36798.5418 310.9216 -216.6924 -204.9919 350558.3966 16.8471 15.7634 PRESSURE: 48153500 -357.714 -319.548 -37.521 -319.548 -294.4 96.1916 -37.521 96.1916 -490.137 GPRESSURE: 48153500 -407.722 -348.274 -132.242 -307.574 -293.847 56.1833 59.2629 20.9832 -375.424 PRESSAVG: 48153500 -38.1141 -1.94687 -36.8946 -1.94687 28.037 -24.8259 -36.8946 -24.8259 -7.48551 GPRESSAVG: 48153500 -38.747 -4.97781 -36.4704 -1.367 27.8614 -26.805 -35.4722 -24.5951 -8.93455 TIMING: 48153500 CPU: 87775.2, 0.00920982/step Wall: 87775.2, 0.00920982/step, 4.72387 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48153500 1928.6935 10525.6246 6904.3759 89.3944 -81447.1434 611.8944 0.0000 0.0000 24275.5186 -37111.6421 308.4964 -61387.1607 -36948.4013 309.8338 -380.7505 -358.9978 350911.6507 -5.8542 -6.6067 PRESSURE: 48154000 187.305 -135.956 210.264 -135.956 178.367 54.9356 210.264 54.9356 61.2448 GPRESSURE: 48154000 259.051 63.7147 279.554 -186.549 88.4078 241.604 345.456 -62.3233 128.625 PRESSAVG: 48154000 -113.428 -21.9806 -24.1909 -21.9806 83.0514 13.2207 -24.1909 13.2207 0.122444 GPRESSAVG: 48154000 -113.385 -21.1949 -24.4491 -22.494 81.643 13.6549 -24.407 13.5469 1.27737 TIMING: 48154000 CPU: 87779.9, 0.00930435/step Wall: 87779.9, 0.00930436/step, 4.77107 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48154000 1874.1958 10495.0982 6863.4794 89.4334 -81600.6259 770.1994 0.0000 0.0000 24355.9088 -37152.3109 309.5181 -61508.2198 -36979.3676 310.0380 142.3056 158.6947 348828.4502 -10.0846 -10.1548 PRESSURE: 48154500 -295.888 -116.107 -165.415 -116.107 -268.414 -13.0549 -165.415 -13.0549 -269.765 GPRESSURE: 48154500 -352.543 -59.0565 -160.901 -145.229 -165.593 42.1793 -134.746 -119.542 -235.259 PRESSAVG: 48154500 -32.6156 -8.55997 38.1775 -8.55997 16.3326 20.6038 38.1775 20.6038 4.78568 GPRESSAVG: 48154500 -33.6106 -9.66774 38.3398 -9.32238 15.0196 20.8747 37.3313 18.6723 5.45758 TIMING: 48154500 CPU: 87784.5, 0.00929986/step Wall: 87784.5, 0.00929986/step, 4.76747 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48154500 1851.1681 10334.4447 6849.0175 87.5884 -81570.0575 766.5540 0.0000 0.0000 24329.6280 -37351.6569 309.1841 -61681.2849 -37178.9959 308.9504 -278.0222 -251.1319 350565.7371 -3.8324 -4.3778 LDB: ============= START OF LOAD BALANCING ============== 87787 LDB: ============== END OF LOAD BALANCING =============== 87787 LDB: =============== DONE WITH MIGRATION ================ 87787 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87787.4 LDB: Largest compute 3084 load 0.044134 is 13.4% of average load 0.328969 LDB: Average compute 0.011220 is 3.4% of average load 0.328969 LDB: TIME 87787.4 LOAD: AVG 0.328969 MAX 0.35697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87787.4 LOAD: AVG 0.328969 MAX 0.35697 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87787.4 LOAD: AVG 0.328969 MAX 0.346776 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87787.4 LDB: =============== DONE WITH MIGRATION ================ 87787.4 Info: useSync: 1 useProxySync: 0 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 12.129 -119.726 -121.423 -119.726 -28.8708 288.361 -121.423 288.361 160.464 GPRESSURE: 48155000 163.87 10.2458 -84.8843 -80.9134 -61.3658 169.377 -168.005 424.419 67.2564 PRESSAVG: 48155000 -74.1008 13.4019 30.7207 13.4019 64.6947 19.2953 30.7207 19.2953 1.6554 GPRESSAVG: 48155000 -73.7499 14.6273 31.062 12.0593 65.8365 18.0528 29.6469 21.6786 0.448556 TIMING: 48155000 CPU: 87789.2, 0.0093343/step Wall: 87789.2, 0.0093343/step, 4.78383 hours remaining, 3944.851562 MB of memory 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 1932.7247 10359.1303 6909.9506 93.9876 -81738.4079 916.2385 0.0000 0.0000 24411.2097 -37115.1665 310.2208 -61526.3762 -36922.1244 309.8488 47.9074 56.5868 350119.0534 -2.5836 -2.4883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48155000 PRESSURE: 48155500 405.62 -60.8071 73.3427 -60.8071 211.441 41.6525 73.3427 41.6525 204.431 GPRESSURE: 48155500 468.708 76.6414 32.6832 -39.3941 46.8321 -26.6029 -38.3956 -77.8262 319.105 PRESSAVG: 48155500 -35.6004 5.22054 26.758 5.22054 28.3644 0.288443 26.758 0.288443 -3.3229 GPRESSAVG: 48155500 -35.8887 5.96135 26.4191 5.70956 29.3087 -1.05231 26.117 -1.70131 -3.84321 TIMING: 48155500 CPU: 87793.9, 0.00932543/step Wall: 87793.9, 0.00932543/step, 4.77799 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48155500 1875.9277 10512.6237 6833.6535 78.6155 -81554.6772 682.9851 0.0000 0.0000 24566.9319 -37003.9397 312.1998 -61570.8716 -36825.5608 310.7362 273.8303 278.2151 351134.7646 -3.5196 -3.4744 PRESSURE: 48156000 -497.947 171.771 -259.705 171.771 -13.3767 128.032 -259.705 128.032 -320.835 GPRESSURE: 48156000 -470.031 230.416 -179.675 59.6185 77.5988 -21.4097 -8.12948 138.971 -414.131 PRESSAVG: 48156000 4.6277 -9.16696 61.1013 -9.16696 -22.223 -43.643 61.1013 -43.643 -1.64075 GPRESSAVG: 48156000 3.63095 -8.63553 63.698 -5.45759 -22.4251 -43.3673 62.6258 -42.9423 -0.977643 TIMING: 48156000 CPU: 87798.5, 0.00928804/step Wall: 87798.5, 0.00928804/step, 4.75754 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48156000 1912.0561 10452.8642 6941.2944 76.9536 -81607.4371 520.2825 0.0000 0.0000 24264.0012 -37439.9851 308.3501 -61703.9863 -37265.0807 309.1755 -277.3862 -268.8543 351061.7421 -6.4120 -6.5906 LDB: ============= START OF LOAD BALANCING ============== 87801.9 LDB: ============== END OF LOAD BALANCING =============== 87801.9 LDB: =============== DONE WITH MIGRATION ================ 87801.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87802.3 LDB: Largest compute 282 load 0.046364 is 14.0% of average load 0.330309 LDB: Average compute 0.011250 is 3.4% of average load 0.330309 LDB: TIME 87802.3 LOAD: AVG 0.330309 MAX 0.35933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87802.3 LOAD: AVG 0.330309 MAX 0.35933 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87802.3 LOAD: AVG 0.330309 MAX 0.348172 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87802.3 LDB: =============== DONE WITH MIGRATION ================ 87802.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48156500 -930.621 254.589 -74.9716 254.589 -836.385 278.328 -74.9716 278.328 -94.584 GPRESSURE: 48156500 -822.707 291.407 -160.329 193.037 -759.316 277.001 -193.834 347.197 -250.531 PRESSAVG: 48156500 -54.0189 38.8611 42.0782 38.8611 25.7121 -58.9903 42.0782 -58.9903 14.2971 GPRESSAVG: 48156500 -53.627 37.8375 42.406 39.0181 25.9356 -58.247 39.1317 -59.1273 16.7504 TIMING: 48156500 CPU: 87803.2, 0.00930891/step Wall: 87803.2, 0.00930891/step, 4.76694 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48156500 1965.8341 10352.9831 6842.5107 93.8690 -81693.9271 630.0098 0.0000 0.0000 24308.5802 -37500.1401 308.9166 -61808.7203 -37320.9179 307.9831 -620.5301 -610.8512 350008.0596 -4.6699 -3.6470 PRESSURE: 48157000 -131.903 41.122 -158.076 41.122 -138.819 -234.389 -158.076 -234.389 -52.5754 GPRESSURE: 48157000 -233.081 100.577 -229.751 -113.079 -160.578 -322.591 -210.138 -193.387 87.3315 PRESSAVG: 48157000 -73.4238 -2.06199 0.829854 -2.06199 35.5301 -32.802 0.829854 -32.802 34.0248 GPRESSAVG: 48157000 -74.9149 -3.56293 0.218918 -1.865 35.8908 -32.7301 2.38376 -33.384 32.9848 TIMING: 48157000 CPU: 87807.8, 0.00926707/step Wall: 87807.8, 0.00926707/step, 4.74423 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48157000 1959.3324 10364.2847 6880.1918 82.0472 -81693.2574 722.8261 0.0000 0.0000 24307.3882 -37377.1870 308.9015 -61684.5752 -37206.0115 309.1133 -107.7658 -102.1090 349485.6495 -1.2896 -2.0131 PRESSURE: 48157500 -598.293 158.958 314.735 158.958 719.168 266.354 314.735 266.354 -14.0674 GPRESSURE: 48157500 -457.75 346.156 300.603 257.629 647.866 155.744 53.7885 212.961 -59.3948 PRESSAVG: 48157500 -78.8334 5.35079 14.425 5.35079 138.583 -3.88256 14.425 -3.88256 9.58617 GPRESSAVG: 48157500 -78.9388 6.25034 15.1071 5.55513 135.93 -4.03679 14.1983 -2.92272 9.5386 TIMING: 48157500 CPU: 87812.4, 0.00923867/step Wall: 87812.4, 0.00923867/step, 4.7284 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48157500 1903.0651 10361.2920 6848.8078 81.9411 -81546.3046 612.9810 0.0000 0.0000 24382.1516 -37356.0661 309.8516 -61738.2176 -37173.1232 308.9232 35.6024 43.5738 350010.2820 23.1118 22.1765 LDB: ============= START OF LOAD BALANCING ============== 87816.7 LDB: ============== END OF LOAD BALANCING =============== 87816.7 LDB: =============== DONE WITH MIGRATION ================ 87816.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87817.1 LDB: Largest compute 3084 load 0.046037 is 14.0% of average load 0.328989 LDB: Average compute 0.011228 is 3.4% of average load 0.328989 LDB: TIME 87817.1 LOAD: AVG 0.328989 MAX 0.357178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87817.1 LOAD: AVG 0.328989 MAX 0.357178 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87817.1 LOAD: AVG 0.328989 MAX 0.346728 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87817.1 LDB: =============== DONE WITH MIGRATION ================ 87817.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48158000 -368.95 400.158 321.544 400.158 678.832 -18.8974 321.544 -18.8974 24.5535 GPRESSURE: 48158000 -190.405 309.375 -55.6919 458.031 557.435 -168.023 216.662 -79.7348 12.6759 PRESSAVG: 48158000 -64.4137 -39.2393 30.3466 -39.2393 93.3275 -9.4935 30.3466 -9.4935 -39.2564 GPRESSAVG: 48158000 -62.861 -39.8905 28.09 -39.0815 92.5761 -8.38247 28.5843 -11.4493 -40.1311 TIMING: 48158000 CPU: 87817.1, 0.00931246/step Wall: 87817.1, 0.00931246/step, 4.76488 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48158000 1837.1402 10497.9240 6832.6482 96.4722 -81597.8226 783.9945 0.0000 0.0000 24332.3639 -37217.2796 309.2188 -61549.6434 -37044.7635 308.7788 111.4783 126.5687 351236.5746 -3.4476 -3.4720 PRESSURE: 48158500 142.847 -123.827 -360.511 -123.827 240.832 13.1875 -360.511 13.1875 337.423 GPRESSURE: 48158500 187.473 -87.7886 -153.914 -202.313 229.447 140.091 -171.946 28.7786 424.64 PRESSAVG: 48158500 -52.5604 -17.9843 20.6385 -17.9843 124.612 -15.4802 20.6385 -15.4802 2.8556 GPRESSAVG: 48158500 -55.4745 -15.2024 20.861 -16.8762 125.844 -16.3316 18.7894 -15.7647 3.99802 TIMING: 48158500 CPU: 87821.7, 0.00934455/step Wall: 87821.7, 0.00934455/step, 4.77999 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48158500 1921.3072 10388.9261 6871.3244 101.0653 -81659.2214 770.2826 0.0000 0.0000 24491.1482 -37115.1676 311.2367 -61606.3158 -36928.4798 309.7000 240.3673 280.5200 349649.3760 24.9692 24.7890 PRESSURE: 48159000 -91.3219 29.3957 222.535 29.3957 42.1194 111.74 222.535 111.74 -6.70687 GPRESSURE: 48159000 37.1435 132.089 184.979 121.647 67.9853 64.4473 211.582 282.225 -90.4123 PRESSAVG: 48159000 -6.72667 -20.5619 -52.6355 -20.5619 21.9257 -31.1749 -52.6355 -31.1749 26.5821 GPRESSAVG: 48159000 -5.41112 -20.0943 -51.8187 -20.9436 21.8141 -31.6389 -52.0119 -30.5229 24.5356 TIMING: 48159000 CPU: 87826.4, 0.00931714/step Wall: 87826.4, 0.00931714/step, 4.76468 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48159000 1916.3981 10511.9173 6854.9968 83.1027 -81645.0238 762.8498 0.0000 0.0000 24550.6885 -36965.0705 311.9933 -61515.7590 -36793.6676 310.8326 -18.6364 4.9055 350444.1047 13.9270 13.6462 LDB: ============= START OF LOAD BALANCING ============== 87831.7 LDB: ============== END OF LOAD BALANCING =============== 87831.7 LDB: =============== DONE WITH MIGRATION ================ 87831.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87832 LDB: Largest compute 3083 load 0.048366 is 14.7% of average load 0.328948 LDB: Average compute 0.011218 is 3.4% of average load 0.328948 LDB: TIME 87832 LOAD: AVG 0.328948 MAX 0.357939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87832 LOAD: AVG 0.328948 MAX 0.357939 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87832 LOAD: AVG 0.328948 MAX 0.346805 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87832 LDB: =============== DONE WITH MIGRATION ================ 87832 Info: useSync: 1 useProxySync: 0 PRESSURE: 48159500 45.9028 123.541 -18.1069 123.541 359.259 -120.987 -18.1069 -120.987 245.748 GPRESSURE: 48159500 137.48 204.728 -151.339 9.58281 294.09 -128.162 24.6086 21.7905 298.356 PRESSAVG: 48159500 45.5099 -30.4939 13.6644 -30.4939 16.4023 -53.7629 13.6644 -53.7629 11.8394 GPRESSAVG: 48159500 43.8423 -32.2379 13.925 -28.8611 16.083 -53.0893 13.4686 -54.3321 10.298 TIMING: 48159500 CPU: 87831.1, 0.00934452/step Wall: 87831.1, 0.00934452/step, 4.77738 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48159500 1928.9426 10381.0027 6907.8566 84.6635 -81543.7384 720.8092 0.0000 0.0000 24575.4026 -36945.0612 312.3074 -61520.4638 -36758.5229 310.4318 216.9699 243.3088 351150.0382 24.5839 23.4078 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 -264.123 -64.3955 -324.134 -64.3955 89.5196 210.524 -324.134 210.524 -139.501 GPRESSURE: 48160000 -187.84 -12.6978 -218.851 48.3836 133.112 195.549 -275.409 234.215 -219.845 PRESSAVG: 48160000 -76.6283 16.0032 -20.0903 16.0032 64.9974 -67.0358 -20.0903 -67.0358 27.2277 GPRESSAVG: 48160000 -75.4547 16.9848 -20.282 14.7249 66.3831 -66.8864 -18.9147 -65.2237 25.7549 TIMING: 48160000 CPU: 87835.7, 0.00929159/step Wall: 87835.7, 0.00929159/step, 4.74903 hours remaining, 3944.851562 MB of memory 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 1944.9360 10330.8662 6852.5537 95.6247 -81362.2563 596.1420 0.0000 0.0000 24519.3470 -37022.7867 311.5951 -61542.1337 -36831.9402 310.0103 -104.7013 -91.5243 350887.3309 5.1989 5.5611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48160000 PRESSURE: 48160500 336.392 -177.035 -70.62 -177.035 474.649 54.3658 -70.62 54.3658 548.888 GPRESSURE: 48160500 275.178 -259.629 48.2332 -104.767 500.117 210.725 -13.1986 60.5896 575.734 PRESSAVG: 48160500 -16.3093 82.263 -41.167 82.263 68.8441 -19.2458 -41.167 -19.2458 22.605 GPRESSAVG: 48160500 -15.7623 81.3789 -39.7591 83.1918 69.4368 -18.1809 -43.1883 -21.0056 22.0195 TIMING: 48160500 CPU: 87840.4, 0.00932997/step Wall: 87840.4, 0.00932997/step, 4.76736 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48160500 1896.5048 10377.4397 6880.9068 88.3457 -81416.9062 752.6182 0.0000 0.0000 24469.9659 -36951.1251 310.9675 -61421.0910 -36773.3926 310.6999 453.3096 450.3432 350726.0277 25.0466 25.2313 LDB: ============= START OF LOAD BALANCING ============== 87846.5 LDB: ============== END OF LOAD BALANCING =============== 87846.5 LDB: =============== DONE WITH MIGRATION ================ 87846.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87846.9 LDB: Largest compute 3083 load 0.045291 is 13.8% of average load 0.328592 LDB: Average compute 0.011173 is 3.4% of average load 0.328592 LDB: TIME 87846.9 LOAD: AVG 0.328592 MAX 0.352731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87846.9 LOAD: AVG 0.328592 MAX 0.352731 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87846.9 LOAD: AVG 0.328592 MAX 0.346397 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87846.9 LDB: =============== DONE WITH MIGRATION ================ 87846.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48161000 -382.485 -31.1298 1.81543 -31.1298 -6.1235 58.2008 1.81543 58.2008 -100.469 GPRESSURE: 48161000 -311.357 -256.834 71.4856 -101.136 -122.399 66.4453 59.5785 -237.268 -110.982 PRESSAVG: 48161000 -55.8534 -30.5757 -32.9898 -30.5757 44.2865 -31.6575 -32.9898 -31.6575 -10.2589 GPRESSAVG: 48161000 -56.9525 -30.5642 -34.1524 -30.3458 44.0732 -31.9207 -30.9533 -30.5014 -10.0462 TIMING: 48161000 CPU: 87845, 0.00930397/step Wall: 87845, 0.00930397/step, 4.75278 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48161000 1916.2376 10653.8359 6818.3333 90.4714 -81067.3980 430.5709 0.0000 0.0000 24581.1164 -36576.8325 312.3800 -61157.9489 -36399.6555 310.6608 -163.0256 -181.5792 351590.9682 -7.2753 -7.6418 PRESSURE: 48161500 -588.204 161.291 -44.0947 161.291 -405.429 316.284 -44.0947 316.284 -497.165 GPRESSURE: 48161500 -496.074 151.732 31.1928 20.8031 -465.068 282.952 57.6985 99.3704 -433.6 PRESSAVG: 48161500 35.2973 -32.8966 -1.41732 -32.8966 10.7134 33.5064 -1.41732 33.5064 -5.70405 GPRESSAVG: 48161500 35.206 -33.2124 0.519396 -34.4959 11.8117 34.882 -3.28462 33.9464 -4.94155 TIMING: 48161500 CPU: 87849.7, 0.00928083/step Wall: 87849.7, 0.00928083/step, 4.73967 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48161500 1939.9380 10603.7531 6899.4592 100.8383 -80836.2730 290.2330 0.0000 0.0000 24574.7117 -36427.3397 312.2986 -61002.0514 -36255.5378 312.9503 -496.9325 -464.9141 351852.3994 13.4355 14.0254 PRESSURE: 48162000 -528.961 31.4966 -331.368 31.4966 -469.143 110.77 -331.368 110.77 -311.244 GPRESSURE: 48162000 -570.501 -44.2746 -361.96 118.638 -470.266 139.353 -146.051 59.7634 -161.885 PRESSAVG: 48162000 -54.4711 -20.4918 -40.9527 -20.4918 9.48067 -54.8031 -40.9527 -54.8031 6.33779 GPRESSAVG: 48162000 -52.5336 -21.9153 -42.2935 -18.9612 8.40095 -55.8021 -40.6529 -54.653 6.2472 TIMING: 48162000 CPU: 87854.3, 0.00924684/step Wall: 87854.3, 0.00924684/step, 4.72103 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48162000 1894.8638 10516.7192 6916.0049 95.9683 -81570.0661 636.0983 0.0000 0.0000 24613.8647 -36896.5469 312.7962 -61510.4116 -36717.8286 311.6327 -436.4495 -400.8838 350459.4474 -12.8842 -12.6285 PRESSURE: 48162500 -146.722 167.796 67.5995 167.796 -74.7574 23.2993 67.5995 23.2993 -4.32287 GPRESSURE: 48162500 -92.4113 119.857 16.914 27.9235 21.7291 236.759 44.2265 91.2365 -54.9959 PRESSAVG: 48162500 -38.2682 34.1638 -68.2982 34.1638 41.7447 -36.9576 -68.2982 -36.9576 -11.6235 GPRESSAVG: 48162500 -40.4401 34.1341 -66.6463 34.558 44.0558 -37.2985 -68.1294 -37.3013 -12.5024 TIMING: 48162500 CPU: 87858.9, 0.00928425/step Wall: 87858.9, 0.00928425/step, 4.73884 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48162500 1924.4666 10341.3002 6907.0100 94.6610 -81585.9425 765.0983 0.0000 0.0000 24523.6294 -37029.7769 311.6495 -61553.4063 -36858.6442 310.0961 -75.2673 -41.8927 350348.5215 -2.7157 -2.9622 LDB: ============= START OF LOAD BALANCING ============== 87861.4 LDB: ============== END OF LOAD BALANCING =============== 87861.4 LDB: =============== DONE WITH MIGRATION ================ 87861.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87861.8 LDB: Largest compute 454 load 0.046487 is 14.1% of average load 0.330578 LDB: Average compute 0.011257 is 3.4% of average load 0.330578 LDB: TIME 87861.8 LOAD: AVG 0.330578 MAX 0.356397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87861.8 LOAD: AVG 0.330578 MAX 0.356397 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87861.8 LOAD: AVG 0.330578 MAX 0.348187 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87861.8 LDB: =============== DONE WITH MIGRATION ================ 87861.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48163000 -376.84 77.8996 112.538 77.8996 209.893 130.698 112.538 130.698 413.661 GPRESSURE: 48163000 -334.385 -104.022 246.351 64.1032 326.144 210.186 116.838 45.7246 281.143 PRESSAVG: 48163000 -21.8998 65.5534 -1.65955 65.5534 5.35115 31.2109 -1.65955 31.2109 -15.1196 GPRESSAVG: 48163000 -22.3954 63.4438 -1.60325 64.7521 5.41695 29.9395 -2.56512 31.7463 -15.6067 TIMING: 48163000 CPU: 87863.5, 0.00922103/step Wall: 87863.5, 0.00922103/step, 4.70529 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48163000 1860.4272 10282.0016 6872.1423 89.3234 -81488.8141 663.4629 0.0000 0.0000 24239.9585 -37481.4982 308.0445 -61721.4567 -37299.9138 308.2466 82.2383 90.9675 351085.5338 -10.5561 -10.8617 PRESSURE: 48163500 -201.566 500.574 -37.8238 500.574 155.903 66.0596 -37.8238 66.0596 22.4725 GPRESSURE: 48163500 -193.841 433.878 102.533 459.706 137.405 -49.8326 -142.465 123.781 -11.7645 PRESSAVG: 48163500 -98.7405 19.8543 7.40606 19.8543 49.1943 52.698 7.40606 52.698 17.6594 GPRESSAVG: 48163500 -97.3341 19.9475 6.81465 19.4608 48.674 52.4712 6.0249 52.5252 16.6313 TIMING: 48163500 CPU: 87868.2, 0.00928472/step Wall: 87868.2, 0.00928472/step, 4.7365 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48163500 1891.7097 10504.5115 6913.2413 93.5438 -81756.3196 741.7132 0.0000 0.0000 24296.7423 -37314.8579 308.7662 -61611.6001 -37140.4873 307.4766 -7.7301 -22.7336 350394.6960 -10.6290 -10.6763 PRESSURE: 48164000 159.767 -33.1136 -10.9913 -33.1136 -33.3241 232.951 -10.9913 232.951 77.4305 GPRESSURE: 48164000 54.9922 -113.135 -176.707 37.9932 -14.6946 163.538 137.535 126.052 184.101 PRESSAVG: 48164000 -15.5531 -22.9888 -56.998 -22.9888 25.8622 -1.32438 -56.998 -1.32438 -4.25268 GPRESSAVG: 48164000 -16.4744 -24.7452 -57.4432 -21.7349 27.5942 -1.21515 -56.0219 -1.48921 -5.61622 TIMING: 48164000 CPU: 87872.8, 0.00928614/step Wall: 87872.8, 0.00928614/step, 4.73593 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48164000 1865.5813 10508.4313 6880.2042 88.0429 -81653.9526 673.4454 0.0000 0.0000 24310.1086 -37328.1389 308.9360 -61638.2474 -37161.0459 309.0817 67.9577 74.7994 349883.8493 2.0188 1.8345 LDB: ============= START OF LOAD BALANCING ============== 87876.2 LDB: ============== END OF LOAD BALANCING =============== 87876.2 LDB: =============== DONE WITH MIGRATION ================ 87876.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87876.6 LDB: Largest compute 1084 load 0.044308 is 13.5% of average load 0.329231 LDB: Average compute 0.011217 is 3.4% of average load 0.329231 LDB: TIME 87876.6 LOAD: AVG 0.329231 MAX 0.353946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87876.6 LOAD: AVG 0.329231 MAX 0.353946 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87876.6 LOAD: AVG 0.329231 MAX 0.346826 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87876.6 LDB: =============== DONE WITH MIGRATION ================ 87876.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48164500 -263.22 -100.125 -255.055 -100.125 157.813 250.18 -255.055 250.18 -212.829 GPRESSURE: 48164500 -238.625 -74.8209 -296.226 110.254 165.067 224.46 -90.2888 208.324 -236.764 PRESSAVG: 48164500 21.8122 11.7162 2.44807 11.7162 -25.0204 44.538 2.44807 44.538 18.6914 GPRESSAVG: 48164500 22.3307 10.8931 5.05132 11.8596 -25.8553 44.3217 5.53142 46.4095 18.974 TIMING: 48164500 CPU: 87877.5, 0.00928271/step Wall: 87877.5, 0.00928271/step, 4.73289 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48164500 1900.8610 10480.7997 6943.0581 86.7020 -81439.2529 623.5560 0.0000 0.0000 24528.6708 -36875.6052 311.7135 -61404.2760 -36698.0471 309.4029 -106.0785 -103.4411 351428.9088 5.1611 5.1498 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 607.697 52.2214 141.88 52.2214 201.54 18.138 141.88 18.138 430.785 GPRESSURE: 48165000 525.965 85.537 -20.9257 124.817 350.53 28.7349 104.046 180.762 416.728 PRESSAVG: 48165000 -47.6299 17.8045 -62.9799 17.8045 60.5425 26.8277 -62.9799 26.8277 -3.53578 GPRESSAVG: 48165000 -50.1979 18.4046 -63.7127 18.6065 60.517 25.5262 -61.4942 25.2078 -3.92996 TIMING: 48165000 CPU: 87882.1, 0.0092559/step Wall: 87882.1, 0.0092559/step, 4.71794 hours remaining, 3944.851562 MB of memory 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 1862.7189 10440.9225 6897.6892 97.5206 -81552.1102 886.7697 0.0000 0.0000 24334.0649 -37032.4245 309.2405 -61366.4894 -36848.3549 310.0348 413.3406 431.0743 350296.9144 3.1256 2.1297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48165000 PRESSURE: 48165500 277.76 99.4826 80.9111 99.4826 -158.433 -192.397 80.9111 -192.397 -195.512 GPRESSURE: 48165500 334.193 140.217 41.7885 44.0506 -157.726 -68.7874 80.1914 -280.557 -165.701 PRESSAVG: 48165500 -13.5458 27.1967 -20.8798 27.1967 25.134 2.17389 -20.8798 2.17389 22.3607 GPRESSAVG: 48165500 -10.8635 27.0199 -20.0594 25.3682 24.8908 3.05356 -21.2308 2.33344 22.4852 TIMING: 48165500 CPU: 87886.7, 0.00928301/step Wall: 87886.7, 0.00928301/step, 4.73047 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48165500 1948.2733 10413.8544 6934.3518 86.5291 -81702.7983 874.1083 0.0000 0.0000 24626.2550 -36819.4266 312.9537 -61445.6816 -36643.5480 310.1315 -25.3949 3.5886 350021.5691 11.3163 12.1708 LDB: ============= START OF LOAD BALANCING ============== 87891.1 LDB: ============== END OF LOAD BALANCING =============== 87891.1 LDB: =============== DONE WITH MIGRATION ================ 87891.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87891.4 LDB: Largest compute 3083 load 0.043333 is 13.2% of average load 0.329023 LDB: Average compute 0.011190 is 3.4% of average load 0.329023 LDB: TIME 87891.4 LOAD: AVG 0.329023 MAX 0.351372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87891.4 LOAD: AVG 0.329023 MAX 0.351372 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87891.4 LOAD: AVG 0.329023 MAX 0.346411 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87891.4 LDB: =============== DONE WITH MIGRATION ================ 87891.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48166000 189.034 -18.9598 163.598 -18.9598 -537.214 372.528 163.598 372.528 -454.489 GPRESSURE: 48166000 300.532 66.1817 92.9897 66.3397 -482.367 377.315 354.194 142.962 -546.35 PRESSAVG: 48166000 41.0553 64.4636 -27.2215 64.4636 5.50012 -15.1478 -27.2215 -15.1478 8.63781 GPRESSAVG: 48166000 40.4232 64.0312 -28.0466 65.5931 5.78565 -13.3223 -26.185 -17.1194 9.05954 TIMING: 48166000 CPU: 87891.4, 0.00930215/step Wall: 87891.4, 0.00930215/step, 4.73893 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48166000 1923.5815 10553.9702 6926.1467 79.6014 -81094.2687 619.4628 0.0000 0.0000 24330.9246 -36660.5816 309.2006 -60991.5061 -36478.3989 311.3576 -267.5566 -242.7281 351315.1574 18.3977 18.4228 PRESSURE: 48166500 -199.527 -48.1704 339.957 -48.1704 -167.594 137.477 339.957 137.477 -685.077 GPRESSURE: 48166500 -210.765 -143.561 193.1 35.1543 -101.528 103.174 226.824 117.273 -732.991 PRESSAVG: 48166500 -50.7341 1.62605 -15.4504 1.62605 -31.4358 28.9559 -15.4504 28.9559 10.2248 GPRESSAVG: 48166500 -50.3584 1.67073 -13.8868 3.75104 -32.3576 29.5529 -14.688 30.557 11.5956 TIMING: 48166500 CPU: 87896, 0.00929153/step Wall: 87896, 0.00929152/step, 4.73223 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48166500 1955.4070 10459.7625 6938.2220 89.7837 -81170.7591 593.0475 0.0000 0.0000 24529.8452 -36604.6911 311.7285 -61134.5363 -36429.9654 312.2589 -350.7331 -348.4280 350233.3404 -23.9817 -23.7068 PRESSURE: 48167000 -447.128 -109.724 -141.427 -109.724 -240.141 -54.2026 -141.427 -54.2026 456.157 GPRESSURE: 48167000 -412.748 -314.4 -216.453 163.708 -167.633 -148.678 10.2553 7.0349 352.351 PRESSAVG: 48167000 -24.5986 5.75608 49.8488 5.75608 34.6393 30.7896 49.8488 30.7896 20.6305 GPRESSAVG: 48167000 -24.7799 6.56485 50.9198 6.17098 34.135 30.4112 48.2831 31.6 20.2989 TIMING: 48167000 CPU: 87900.7, 0.00930277/step Wall: 87900.7, 0.00930277/step, 4.73666 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48167000 1939.7916 10469.9791 6897.5630 85.9593 -81548.7242 781.1298 0.0000 0.0000 24548.6793 -36825.6220 311.9678 -61374.3013 -36640.4686 312.3130 -77.0376 -76.0100 351155.0880 10.2237 9.8847 LDB: ============= START OF LOAD BALANCING ============== 87905.9 LDB: ============== END OF LOAD BALANCING =============== 87905.9 LDB: =============== DONE WITH MIGRATION ================ 87905.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87906.3 LDB: Largest compute 454 load 0.045962 is 13.9% of average load 0.329686 LDB: Average compute 0.011245 is 3.4% of average load 0.329686 LDB: TIME 87906.3 LOAD: AVG 0.329686 MAX 0.353817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87906.3 LOAD: AVG 0.329686 MAX 0.353817 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87906.3 LOAD: AVG 0.329686 MAX 0.346935 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87906.3 LDB: =============== DONE WITH MIGRATION ================ 87906.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48167500 364.582 -123.869 -173.302 -123.869 -361.514 114.386 -173.302 114.386 357.436 GPRESSURE: 48167500 332.652 -82.8299 -229.226 32.03 -244.84 -20.58 -23.3835 5.11874 350.181 PRESSAVG: 48167500 -32.7183 -18.7266 5.86705 -18.7266 -47.5995 -6.31439 5.86705 -6.31439 -1.53655 GPRESSAVG: 48167500 -32.4194 -18.7708 4.27859 -18.4355 -47.2367 -7.24197 6.0896 -5.79789 -1.58688 TIMING: 48167500 CPU: 87905.3, 0.00931699/step Wall: 87905.3, 0.00931699/step, 4.74261 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48167500 1895.7315 10429.2075 6908.6793 103.1784 -81765.8266 924.2248 0.0000 0.0000 24589.2596 -36915.5455 312.4835 -61504.8051 -36733.7246 311.1581 120.1680 145.9977 349740.6930 -27.2848 -27.0810 PRESSURE: 48168000 188.049 195.902 -85.3952 195.902 139.909 -116.414 -85.3952 -116.414 362.236 GPRESSURE: 48168000 166.56 122.629 -171.783 92.195 239.277 -88.6126 17.4715 -54.1147 402.896 PRESSAVG: 48168000 -34.3697 7.53151 -18.8682 7.53151 39.1531 4.73603 -18.8682 4.73603 -2.9123 GPRESSAVG: 48168000 -35.4542 7.87822 -18.4376 7.35505 39.4913 4.71207 -19.183 2.11119 -3.42813 TIMING: 48168000 CPU: 87910, 0.00929464/step Wall: 87910, 0.00929464/step, 4.72994 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48168000 1927.9110 10347.8513 6893.1020 90.5130 -81462.1242 793.2207 0.0000 0.0000 24347.6778 -37061.8485 309.4135 -61409.5262 -36890.8098 310.8304 230.0649 269.5778 350807.4744 0.6237 0.2030 PRESSURE: 48168500 -230.479 92.1251 -20.0013 92.1251 -2.82461 60.0588 -20.0013 60.0588 -354.289 GPRESSURE: 48168500 -413.231 133.417 -112.945 -35.2574 263.179 75.8715 -160.375 -39.31 -410.308 PRESSAVG: 48168500 0.186345 -2.58074 -20.3854 -2.58074 6.63726 18.7169 -20.3854 18.7169 -6.40843 GPRESSAVG: 48168500 -0.482697 -4.08061 -21.0892 -3.26189 6.36963 18.1651 -19.2211 17.9843 -7.88351 TIMING: 48168500 CPU: 87914.6, 0.00929249/step Wall: 87914.6, 0.00929249/step, 4.72755 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48168500 1944.0923 10488.4373 6839.9058 88.6115 -81928.4458 818.8038 0.0000 0.0000 24352.0327 -37396.5623 309.4688 -61748.5951 -37222.5711 310.0113 -195.8641 -186.7865 350271.1018 0.1384 -0.6655 LDB: ============= START OF LOAD BALANCING ============== 87920.8 LDB: ============== END OF LOAD BALANCING =============== 87920.8 LDB: =============== DONE WITH MIGRATION ================ 87920.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87921.2 LDB: Largest compute 1084 load 0.046636 is 14.2% of average load 0.328004 LDB: Average compute 0.011210 is 3.4% of average load 0.328004 LDB: TIME 87921.2 LOAD: AVG 0.328004 MAX 0.350425 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87921.2 LOAD: AVG 0.328004 MAX 0.350425 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87921.2 LOAD: AVG 0.328004 MAX 0.345808 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87921.2 LDB: =============== DONE WITH MIGRATION ================ 87921.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48169000 -150.391 107.359 150.225 107.359 -534.272 38.5964 150.225 38.5964 217.717 GPRESSURE: 48169000 -110.252 15.4755 267.362 183.25 -518.91 -21.0061 220.589 41.0121 137.853 PRESSAVG: 48169000 -36.9865 -52.0985 9.07627 -52.0985 22.7025 -11.5231 9.07627 -11.5231 -2.84934 GPRESSAVG: 48169000 -36.7507 -48.9094 8.91205 -50.741 23.8985 -11.0584 10.2522 -10.0642 -3.37515 TIMING: 48169000 CPU: 87919.3, 0.00932093/step Wall: 87919.3, 0.00932093/step, 4.74073 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48169000 1943.5156 10408.6695 6893.8554 90.0202 -81602.1904 594.6948 0.0000 0.0000 24411.7180 -37259.7168 310.2273 -61671.4348 -37076.2932 309.4230 -155.6488 -163.7698 351795.8721 -5.7111 -5.4091 PRESSURE: 48169500 -505.773 66.8429 27.5531 66.8429 112.209 -235.251 27.5531 -235.251 -732.672 GPRESSURE: 48169500 -543.94 8.43319 142.088 233.881 124.322 -243.449 -11.9292 -173.691 -710.358 PRESSAVG: 48169500 45.6181 29.3671 6.81189 29.3671 -35.3511 11.5922 6.81189 11.5922 -18.5462 GPRESSAVG: 48169500 44.3176 27.8348 7.545 28.9892 -36.324 11.3266 4.83924 11.6078 -18.2273 TIMING: 48169500 CPU: 87923.9, 0.0092503/step Wall: 87923.9, 0.0092503/step, 4.70352 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48169500 1934.0593 10507.3689 6839.5686 78.2191 -81455.2060 656.8141 0.0000 0.0000 24201.6090 -37237.5671 307.5572 -61439.1761 -37073.3152 309.1055 -375.4118 -376.6588 351535.4971 -2.7598 -3.4112 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 132.655 252.965 -235.365 252.965 12.7924 151.908 -235.365 151.908 -71.4341 GPRESSURE: 48170000 60.8921 73.1768 -302.469 257.673 184.396 155.702 -35.2132 261.782 -129.135 PRESSAVG: 48170000 -28.1736 -1.96628 13.9906 -1.96628 34.5241 -40.3519 13.9906 -40.3519 -21.4253 GPRESSAVG: 48170000 -27.8261 -2.22535 14.4434 -2.73203 36.346 -39.8221 15.3144 -38.9127 -21.4991 TIMING: 48170000 CPU: 87928.6, 0.00931514/step Wall: 87928.6, 0.00931514/step, 4.7352 hours remaining, 3944.851562 MB of memory 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 1921.5472 10439.7325 6846.1830 90.5002 -81642.7517 590.9748 0.0000 0.0000 24367.0672 -37386.7468 309.6599 -61753.8140 -37215.7738 309.2303 24.6711 38.7177 349345.5136 -5.0249 -4.3264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48170000 PRESSURE: 48170500 -440.654 -68.2957 46.3194 -68.2957 542.193 149.694 46.3194 149.694 39.1847 GPRESSURE: 48170500 -259.104 -124.102 14.6188 51.817 491.645 314.125 163.179 6.97881 -41.4006 PRESSAVG: 48170500 -64.467 -29.3009 50.3473 -29.3009 66.9768 -40.1819 50.3473 -40.1819 31.513 GPRESSAVG: 48170500 -64.0222 -29.9139 50.4168 -30.0829 67.2739 -40.6586 49.633 -40.2811 28.4502 TIMING: 48170500 CPU: 87933.2, 0.00932676/step Wall: 87933.2, 0.00932676/step, 4.73981 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48170500 1947.1578 10439.3568 6823.8785 82.8314 -81584.2278 558.1877 0.0000 0.0000 24339.7605 -37393.0551 309.3128 -61732.8156 -37219.4027 308.1335 46.9079 63.7135 349467.4553 11.3409 10.5673 LDB: ============= START OF LOAD BALANCING ============== 87935.7 LDB: ============== END OF LOAD BALANCING =============== 87935.7 LDB: =============== DONE WITH MIGRATION ================ 87935.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87936.1 LDB: Largest compute 1084 load 0.045968 is 13.9% of average load 0.330768 LDB: Average compute 0.011271 is 3.4% of average load 0.330768 LDB: TIME 87936.1 LOAD: AVG 0.330768 MAX 0.360216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87936.1 LOAD: AVG 0.330768 MAX 0.360216 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87936.1 LOAD: AVG 0.330768 MAX 0.348283 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87936.1 LDB: =============== DONE WITH MIGRATION ================ 87936.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48171000 -555.88 -39.8817 60.763 -39.8817 -511.725 411.116 60.763 411.116 -707.787 GPRESSURE: 48171000 -432.017 -18.9043 136.803 16.7932 -473.479 355.869 142.309 311.89 -768.796 PRESSAVG: 48171000 -28.2477 -13.4269 40.1413 -13.4269 91.8086 -9.74241 40.1413 -9.74241 -21.801 GPRESSAVG: 48171000 -27.8389 -10.7605 41.7569 -14.6718 90.5293 -6.8381 41.1235 -11.4069 -20.0969 TIMING: 48171000 CPU: 87937.9, 0.00930564/step Wall: 87937.9, 0.00930565/step, 4.72779 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48171000 1934.0124 10376.9245 6860.0980 98.9876 -81679.3786 703.8460 0.0000 0.0000 24337.7629 -37367.7471 309.2875 -61705.5100 -37183.8179 308.3148 -591.7973 -558.0973 350764.0124 13.9199 14.1978 PRESSURE: 48171500 -298.277 -39.3017 215.194 -39.3017 -316.391 81.298 215.194 81.298 229.014 GPRESSURE: 48171500 -160.762 -172.919 137.049 -55.0625 -424.37 120.295 276.741 114.563 255.029 PRESSAVG: 48171500 -73.5954 -10.9324 -8.56356 -10.9324 -7.71125 -9.6377 -8.56356 -9.6377 -25.6061 GPRESSAVG: 48171500 -74.6588 -10.9182 -11.6956 -10.0908 -6.89706 -10.3432 -7.08011 -9.95803 -27.0975 TIMING: 48171500 CPU: 87942.5, 0.00925785/step Wall: 87942.5, 0.00925785/step, 4.70222 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48171500 1913.5491 10557.6373 6849.6115 88.3183 -81813.4236 703.4175 0.0000 0.0000 24503.1702 -37197.7197 311.3895 -61700.8899 -37026.6553 309.4528 -128.5511 -110.0343 350913.5029 -35.6376 -36.2178 PRESSURE: 48172000 221.358 260.121 -269.735 260.121 267.886 162.556 -269.735 162.556 226.008 GPRESSURE: 48172000 68.5508 78.5643 -10.1875 269.719 308.897 359.138 -235.642 235.521 341.628 PRESSAVG: 48172000 9.76527 -35.5913 35.7419 -35.5913 -21.7655 22.8396 35.7419 22.8396 0.958789 GPRESSAVG: 48172000 11.0887 -33.3695 36.5429 -37.8253 -22.5615 22.6946 35.1122 22.7121 0.0375205 TIMING: 48172000 CPU: 87947.2, 0.00927225/step Wall: 87947.2, 0.00927224/step, 4.70824 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48172000 1927.3489 10648.2946 6858.9643 94.0239 -81630.4975 720.5253 0.0000 0.0000 24511.7030 -36869.6375 311.4979 -61381.3406 -36697.9446 310.8117 238.4174 239.6922 350585.7909 -3.6805 -3.8117 LDB: ============= START OF LOAD BALANCING ============== 87950.6 LDB: ============== END OF LOAD BALANCING =============== 87950.6 LDB: =============== DONE WITH MIGRATION ================ 87950.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87950.9 LDB: Largest compute 3084 load 0.048408 is 14.7% of average load 0.329271 LDB: Average compute 0.011240 is 3.4% of average load 0.329271 LDB: TIME 87950.9 LOAD: AVG 0.329271 MAX 0.35773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87950.9 LOAD: AVG 0.329271 MAX 0.35773 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87950.9 LOAD: AVG 0.329271 MAX 0.347102 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87950.9 LDB: =============== DONE WITH MIGRATION ================ 87950.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48172500 -410.885 -143.452 59.8767 -143.452 -205.927 -38.2278 59.8767 -38.2278 185.088 GPRESSURE: 48172500 -247.06 -169.704 -83.9837 -140.588 -36.6732 -49.5183 140.266 -260.82 -37.1339 PRESSAVG: 48172500 -12.8356 -79.9986 1.38836 -79.9986 -8.86432 33.9496 1.38836 33.9496 20.4771 GPRESSAVG: 48172500 -13.9219 -80.4688 0.614628 -78.7381 -8.23734 32.2842 1.7801 33.4963 20.8859 TIMING: 48172500 CPU: 87951.8, 0.00936154/step Wall: 87951.8, 0.00936155/step, 4.75229 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48172500 1972.4177 10473.8360 6860.3074 93.1445 -81597.4085 795.2366 0.0000 0.0000 24531.2059 -36871.2603 311.7458 -61402.4663 -36685.9020 311.7236 -143.9080 -106.9558 350432.1282 -0.4076 -0.4244 PRESSURE: 48173000 -434.372 121.746 83.5233 121.746 -66.3483 -15.2355 83.5233 -15.2355 -164.62 GPRESSURE: 48173000 -372.36 238.509 -35.554 101.47 93.4552 -105.967 -27.0489 34.3342 -289.263 PRESSAVG: 48173000 -21.9447 -33.7675 56.0046 -33.7675 24.9211 2.60807 56.0046 2.60807 37.2454 GPRESSAVG: 48173000 -23.4585 -32.3382 55.4348 -33.8023 24.7711 2.53542 57.0067 0.93733 35.4364 TIMING: 48173000 CPU: 87956.5, 0.00928719/step Wall: 87956.5, 0.00928719/step, 4.71325 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48173000 1898.4126 10455.0589 6822.0900 84.6400 -81046.2098 269.0563 0.0000 0.0000 24585.8461 -36931.1060 312.4401 -61516.9521 -36736.0676 311.2718 -221.7801 -189.3893 350771.0078 13.4073 12.2496 PRESSURE: 48173500 -169.291 68.1853 -146.512 68.1853 445.651 4.86675 -146.512 4.86675 256.14 GPRESSURE: 48173500 -155.834 97.4709 -137.634 22.9225 413.073 -13.9852 -226.682 58.702 290.18 PRESSAVG: 48173500 -8.12904 -26.5328 31.3498 -26.5328 33.3637 13.901 31.3498 13.901 -31.4727 GPRESSAVG: 48173500 -8.39262 -29.3776 31.1667 -26.0277 32.2822 13.8186 30.7145 13.3413 -30.3326 TIMING: 48173500 CPU: 87961.1, 0.00929892/step Wall: 87961.1, 0.00929892/step, 4.71791 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48173500 1897.2007 10575.1437 6835.3840 94.1165 -81694.0212 692.6927 0.0000 0.0000 24606.5695 -36992.9139 312.7035 -61599.4835 -36810.9515 310.8525 177.4998 182.4727 349969.3363 -2.0793 -2.1477 LDB: ============= START OF LOAD BALANCING ============== 87965.5 LDB: ============== END OF LOAD BALANCING =============== 87965.5 LDB: =============== DONE WITH MIGRATION ================ 87965.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87965.9 LDB: Largest compute 3083 load 0.047934 is 14.6% of average load 0.328347 LDB: Average compute 0.011204 is 3.4% of average load 0.328347 LDB: TIME 87965.9 LOAD: AVG 0.328347 MAX 0.359845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87965.9 LOAD: AVG 0.328347 MAX 0.359845 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87965.9 LOAD: AVG 0.328347 MAX 0.345969 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87965.9 LDB: =============== DONE WITH MIGRATION ================ 87965.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48174000 -231.178 -3.22979 -355.433 -3.22979 -89.261 103.737 -355.433 103.737 38.7588 GPRESSURE: 48174000 -168.662 113.73 -461.582 46.3777 50.5348 -55.1036 -20.6932 258.015 -74.4887 PRESSAVG: 48174000 17.4267 -9.72876 -6.89453 -9.72876 -32.9515 20.9914 -6.89453 20.9914 0.400096 GPRESSAVG: 48174000 16.3809 -7.00988 -5.75342 -11.232 -32.165 20.374 -4.98578 22.0212 0.604675 TIMING: 48174000 CPU: 87965.8, 0.00935528/step Wall: 87965.8, 0.00935528/step, 4.74521 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48174000 1900.0075 10457.3198 6876.8438 81.1814 -81410.1974 593.3051 0.0000 0.0000 24197.5776 -37303.9622 307.5060 -61501.5398 -37132.1339 310.0448 -93.8934 -64.2053 351794.4916 -5.0416 -5.0598 PRESSURE: 48174500 -22.5462 146.526 -186.603 146.526 160.016 -56.8756 -186.603 -56.8756 -388.934 GPRESSURE: 48174500 101.067 121.691 -56.6833 21.0954 80.9204 11.5292 -22.1387 -4.85168 -381.702 PRESSAVG: 48174500 -6.0966 -25.8001 38.2537 -25.8001 -19.9594 -4.89939 38.2537 -4.89939 -3.63334 GPRESSAVG: 48174500 -6.43557 -24.4815 37.5709 -24.2723 -20.0383 -6.76884 39.8672 -4.29523 -2.84588 TIMING: 48174500 CPU: 87970.5, 0.00928116/step Wall: 87970.5, 0.00928116/step, 4.70632 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48174500 1957.2772 10400.4460 6871.3513 79.5266 -81186.5117 442.8689 0.0000 0.0000 24179.5320 -37255.5096 307.2766 -61435.0415 -37078.0060 308.8399 -83.8216 -66.5715 351292.6273 -9.8964 -9.7733 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 -283.104 99.2194 396.122 99.2194 -134.383 86.885 396.122 86.885 6.01547 GPRESSURE: 48175000 -210.56 184.859 407.008 74.9898 -215.056 73.5299 336.169 263.986 109.482 PRESSAVG: 48175000 8.38258 -11.9463 -5.68772 -11.9463 42.9793 66.0615 -5.68772 66.0615 20.8935 GPRESSAVG: 48175000 8.64564 -11.022 -5.64548 -10.9483 42.7556 66.4955 -8.28483 64.4953 21.5495 TIMING: 48175000 CPU: 87975.1, 0.0093334/step Wall: 87975.1, 0.00933341/step, 4.73152 hours remaining, 3944.851562 MB of memory 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 1924.1908 10503.5214 6928.9710 73.1104 -81532.0979 596.6795 0.0000 0.0000 24355.8716 -37149.7532 309.5176 -61505.6249 -36974.3945 309.4123 -137.1571 -105.3780 350095.5675 24.0851 24.3169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48175000 LDB: ============= START OF LOAD BALANCING ============== 87980.4 LDB: ============== END OF LOAD BALANCING =============== 87980.4 LDB: =============== DONE WITH MIGRATION ================ 87980.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87980.8 LDB: Largest compute 3083 load 0.044116 is 13.4% of average load 0.328206 LDB: Average compute 0.011226 is 3.4% of average load 0.328206 LDB: TIME 87980.8 LOAD: AVG 0.328206 MAX 0.363231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87980.8 LOAD: AVG 0.328206 MAX 0.363231 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87980.8 LOAD: AVG 0.328206 MAX 0.345953 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87980.8 LDB: =============== DONE WITH MIGRATION ================ 87980.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48175500 244.252 -14.1174 -279.519 -14.1174 176.414 168.349 -279.519 168.349 105.395 GPRESSURE: 48175500 239.335 305.646 -373.655 70.4355 267.329 305.177 -279.618 114.14 88.2383 PRESSAVG: 48175500 -41.8406 -20.587 -27.9143 -20.587 39.3004 25.9826 -27.9143 25.9826 20.3144 GPRESSAVG: 48175500 -41.9131 -21.0176 -29.2087 -21.2025 38.3008 28.1548 -28.6103 25.7395 20.149 TIMING: 48175500 CPU: 87979.8, 0.00944485/step Wall: 87979.8, 0.00944485/step, 4.7867 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48175500 1854.2796 10306.6435 6889.7072 110.4584 -81546.6029 722.4273 0.0000 0.0000 24469.8765 -37193.2106 310.9664 -61663.0870 -37014.9095 310.1664 175.3536 198.3007 352673.9480 5.9247 5.5122 PRESSURE: 48176000 89.4546 -152.269 -109.209 -152.269 359.834 104.46 -109.209 104.46 -35.1411 GPRESSURE: 48176000 135.068 -19.7423 -63.8534 -286.604 324.571 105.401 -27.1677 88.4591 2.42664 PRESSAVG: 48176000 6.05329 -17.6273 -26.2165 -17.6273 -44.8523 -55.2474 -26.2165 -55.2474 -9.13984 GPRESSAVG: 48176000 5.7496 -17.1576 -23.8731 -18.6678 -45.0816 -54.576 -25.7561 -55.4636 -8.27176 TIMING: 48176000 CPU: 87984.5, 0.00929203/step Wall: 87984.5, 0.00929203/step, 4.70796 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48176000 1864.9555 10528.0243 6865.9276 87.1397 -81318.4012 669.4832 0.0000 0.0000 24310.5948 -36992.2762 308.9422 -61302.8709 -36819.0724 309.5267 138.0493 154.0220 351223.0481 -15.9796 -15.8679 PRESSURE: 48176500 146.039 -509.26 336.772 -509.26 -153.772 287.828 336.772 287.828 25.0382 GPRESSURE: 48176500 -149.954 -405.804 229.106 -455.607 -45.6214 319.406 625.395 31.6589 229.931 PRESSAVG: 48176500 -12.9294 -56.0033 -33.2518 -56.0033 -13.5746 4.11072 -33.2518 4.11072 18.8814 GPRESSAVG: 48176500 -13.0751 -58.3421 -33.0736 -53.8685 -12.8428 2.5351 -33.8932 4.83411 18.6144 TIMING: 48176500 CPU: 87989.1, 0.00921279/step Wall: 87989.1, 0.00921279/step, 4.66654 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48176500 1874.7468 10437.2236 6857.8858 81.1742 -81296.3048 598.9658 0.0000 0.0000 24626.8997 -36819.4090 312.9618 -61446.3086 -36646.5164 310.5134 5.7683 11.4519 351747.0561 -2.5409 -2.4345 LDB: ============= START OF LOAD BALANCING ============== 87995.2 LDB: ============== END OF LOAD BALANCING =============== 87995.2 LDB: =============== DONE WITH MIGRATION ================ 87995.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87995.6 LDB: Largest compute 3083 load 0.049315 is 15.0% of average load 0.328132 LDB: Average compute 0.011183 is 3.4% of average load 0.328132 LDB: TIME 87995.6 LOAD: AVG 0.328132 MAX 0.355893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 87995.6 LOAD: AVG 0.328132 MAX 0.355893 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 87995.6 LOAD: AVG 0.328132 MAX 0.34473 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 87995.6 LDB: =============== DONE WITH MIGRATION ================ 87995.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48177000 406.738 -349.005 105.497 -349.005 81.4828 222.004 105.497 222.004 -379.762 GPRESSURE: 48177000 326.986 -242.917 103.201 -265.809 188.787 20.8803 77.3706 78.9335 -318.799 PRESSAVG: 48177000 -19.4751 -42.2985 34.6306 -42.2985 8.33765 -2.97508 34.6306 -2.97508 -7.26453 GPRESSAVG: 48177000 -19.3836 -41.5563 33.1815 -42.6917 8.19967 -5.5424 33.3146 -3.84757 -9.60587 TIMING: 48177000 CPU: 87993.7, 0.0092602/step Wall: 87993.7, 0.0092602/step, 4.68926 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48177000 1918.5067 10496.8152 6929.5542 98.2474 -81496.9036 896.9208 0.0000 0.0000 24605.0681 -36551.7912 312.6844 -61156.8593 -36367.1418 311.3753 36.1529 65.6582 351842.7635 -6.1340 -6.9299 PRESSURE: 48177500 -53.4813 85.8404 219.562 85.8404 -431.101 160.844 219.562 160.844 -369.077 GPRESSURE: 48177500 -138.196 126.569 195.828 32.3309 -285.914 -42.2983 114.862 161.826 -295.847 PRESSAVG: 48177500 20.6169 10.9417 51.7954 10.9417 -8.88766 13.6523 51.7954 13.6523 2.30002 GPRESSAVG: 48177500 19.9418 10.3324 50.3454 11.0133 -10.509 14.1323 51.1823 12.5381 2.89378 TIMING: 48177500 CPU: 87998.3, 0.00922016/step Wall: 87998.3, 0.00922016/step, 4.66771 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48177500 1939.3950 10463.0365 6882.1952 91.7273 -80885.4606 493.6875 0.0000 0.0000 24257.2198 -36758.1992 308.2639 -61015.4190 -36596.0397 311.9585 -284.5529 -239.9854 352999.7378 4.6764 4.1089 PRESSURE: 48178000 -169.868 143.446 -58.511 143.446 -429.7 -71.3606 -58.511 -71.3606 -657.912 GPRESSURE: 48178000 -248.766 63.2691 -31.2646 191.31 -426.884 -27.0397 90.7998 26.7791 -499.341 PRESSAVG: 48178000 13.9453 30.473 3.20584 30.473 -37.4503 15.5126 3.20584 15.5126 2.58854 GPRESSAVG: 48178000 13.1031 29.3596 3.00803 30.8421 -37.1107 14.4039 2.94325 14.9192 2.17289 TIMING: 48178000 CPU: 88002.9, 0.00920815/step Wall: 88002.9, 0.00920815/step, 4.66035 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48178000 1941.5115 10425.2466 6903.3442 89.5902 -81132.8152 430.7156 0.0000 0.0000 24540.2462 -36802.1609 311.8606 -61342.4071 -36618.0075 311.6672 -419.1604 -391.6639 352104.0892 -6.9721 -7.2782 PRESSURE: 48178500 -145.964 148.902 229.504 148.902 634.089 -70.4715 229.504 -70.4715 -281.062 GPRESSURE: 48178500 -172.299 79.0653 202.942 137.985 584.475 -136.447 110.657 -194.208 -197.546 PRESSAVG: 48178500 15.2425 -10.2332 -22.5721 -10.2332 -3.47782 41.7407 -22.5721 41.7407 20.876 GPRESSAVG: 48178500 14.8375 -8.94269 -21.2505 -8.64594 -2.87859 44.2964 -23.0614 41.3857 19.992 TIMING: 48178500 CPU: 88007.6, 0.00927333/step Wall: 88007.6, 0.00927333/step, 4.69205 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48178500 1933.8551 10446.5023 6944.5198 98.0008 -81597.7974 779.2337 0.0000 0.0000 24473.6674 -36922.0184 311.0145 -61395.6858 -36737.4314 311.3362 69.0213 71.5434 351457.8177 10.8802 10.6503 LDB: ============= START OF LOAD BALANCING ============== 88010 LDB: ============== END OF LOAD BALANCING =============== 88010 LDB: =============== DONE WITH MIGRATION ================ 88010 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88010.4 LDB: Largest compute 3083 load 0.046132 is 14.1% of average load 0.326862 LDB: Average compute 0.011165 is 3.4% of average load 0.326862 LDB: TIME 88010.4 LOAD: AVG 0.326862 MAX 0.356023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88010.4 LOAD: AVG 0.326862 MAX 0.356023 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88010.4 LOAD: AVG 0.326862 MAX 0.344488 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88010.4 LDB: =============== DONE WITH MIGRATION ================ 88010.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48179000 -213.714 95.4579 198.367 95.4579 70.6721 -16.6 198.367 -16.6 -90.6712 GPRESSURE: 48179000 -45.3327 127.586 241.13 108.166 -37.7316 -126.373 102.799 128.749 -132.93 PRESSAVG: 48179000 -15.9272 57.7292 11.9581 57.7292 47.425 -12.9165 11.9581 -12.9165 2.32064 GPRESSAVG: 48179000 -16.307 58.4862 9.98797 55.4321 47.1226 -12.6817 12.5994 -11.2998 0.78516 TIMING: 48179000 CPU: 88012.2, 0.00927438/step Wall: 88012.2, 0.00927438/step, 4.69129 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48179000 1906.8550 10477.8579 6947.2423 103.1509 -81546.8002 760.4668 0.0000 0.0000 24460.6199 -36890.6074 310.8487 -61351.2273 -36710.2068 310.4316 -77.9043 -71.9982 350535.8798 11.2728 10.5336 PRESSURE: 48179500 -574.093 -55.3904 -318.144 -55.3904 -67.6308 -409.996 -318.144 -409.996 260.853 GPRESSURE: 48179500 -418.751 -19.3191 -462.928 -101.726 -197.339 -320.303 -343.703 -476.24 216.078 PRESSAVG: 48179500 -28.1864 7.00933 15.5652 7.00933 78.0828 -42.7044 15.5652 -42.7044 23.744 GPRESSAVG: 48179500 -27.6252 6.83863 17.825 5.13932 78.9336 -43.0253 14.45 -43.0973 23.3184 TIMING: 48179500 CPU: 88016.9, 0.00929214/step Wall: 88016.9, 0.00929214/step, 4.69899 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48179500 1911.2104 10507.3647 6966.2154 94.4346 -81325.0644 689.4553 0.0000 0.0000 24485.6129 -36670.7711 311.1664 -61156.3840 -36497.6481 310.6175 -126.9569 -133.3376 351059.9760 24.5468 24.8756 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 653.63 8.82022 480.677 8.82022 84.0143 29.1217 480.677 29.1217 232.262 GPRESSURE: 48180000 480.026 70.8173 384.538 -112.115 283.072 124.914 287.84 -8.34637 267.551 PRESSAVG: 48180000 -1.88391 5.69932 55.0662 5.69932 12.9508 -51.4646 55.0662 -51.4646 -32.3888 GPRESSAVG: 48180000 -2.88035 4.01484 54.7172 3.65073 14.322 -50.3067 55.1113 -52.7915 -30.8082 TIMING: 48180000 CPU: 88021.5, 0.00927381/step Wall: 88021.5, 0.00927381/step, 4.68843 hours remaining, 3944.851562 MB of memory 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 1837.1722 10472.4393 6902.4420 83.3141 -81472.5131 890.6807 0.0000 0.0000 24482.4756 -36803.9891 311.1265 -61286.4646 -36623.2998 310.8263 323.3021 343.5497 351470.4232 -7.1073 -6.4555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48180000 LDB: ============= START OF LOAD BALANCING ============== 88024.9 LDB: ============== END OF LOAD BALANCING =============== 88024.9 LDB: =============== DONE WITH MIGRATION ================ 88024.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88025.3 LDB: Largest compute 454 load 0.045009 is 13.7% of average load 0.328587 LDB: Average compute 0.011219 is 3.4% of average load 0.328587 LDB: TIME 88025.3 LOAD: AVG 0.328587 MAX 0.352066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88025.3 LOAD: AVG 0.328587 MAX 0.352066 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88025.3 LOAD: AVG 0.328587 MAX 0.346254 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88025.3 LDB: =============== DONE WITH MIGRATION ================ 88025.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48180500 -92.3897 153.143 92.3702 153.143 -350.476 -44.4142 92.3702 -44.4142 -375.504 GPRESSURE: 48180500 -73.2186 199.227 115.884 173.587 -358.857 -47.8867 77.6972 -101.461 -318.845 PRESSAVG: 48180500 81.2984 18.3562 32.6383 18.3562 -26.7853 -21.9135 32.6383 -21.9135 7.62168 GPRESSAVG: 48180500 81.4296 18.1435 32.5714 20.7767 -29.4795 -20.9989 33.6507 -22.012 5.11725 TIMING: 48180500 CPU: 88026.2, 0.00930943/step Wall: 88026.2, 0.00930943/step, 4.70514 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48180500 1922.1783 10549.5606 6929.8455 84.4435 -81429.4127 662.4325 0.0000 0.0000 24526.7235 -36754.2287 311.6888 -61280.9523 -36584.3233 311.5044 -272.7899 -250.3069 351528.3474 20.7116 19.0224 PRESSURE: 48181000 -215.076 -18.7783 442.903 -18.7783 -106.352 244.764 442.903 244.764 347.7 GPRESSURE: 48181000 -202.197 -102.325 218.614 -126.056 8.90362 178.385 324.626 86.815 268.119 PRESSAVG: 48181000 40.1305 -6.2484 27.6672 -6.2484 -93.3836 -31.0073 27.6672 -31.0073 -4.57146 GPRESSAVG: 48181000 39.8567 -5.50164 28.7047 -8.86284 -92.7911 -33.8037 27.7626 -30.5226 -4.69546 TIMING: 48181000 CPU: 88030.8, 0.00920744/step Wall: 88030.8, 0.00920744/step, 4.65231 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48181000 1893.7799 10489.4070 6903.3078 84.2766 -81647.7787 947.7189 0.0000 0.0000 24614.7136 -36714.5750 312.8070 -61329.2886 -36539.1481 311.5394 8.7573 24.9418 351800.0423 -19.2749 -19.2100 PRESSURE: 48181500 -15.0791 39.5597 41.2112 39.5597 418.599 -100.354 41.2112 -100.354 532.439 GPRESSURE: 48181500 150.965 275.267 34.7063 -45.6793 378.63 -58.406 -15.129 -148.938 431.903 PRESSAVG: 48181500 10.9848 3.38593 65.9864 3.38593 15.8273 -44.4257 65.9864 -44.4257 -5.38994 GPRESSAVG: 48181500 13.5432 -0.0802307 64.6146 3.00975 14.8123 -43.3451 64.2901 -44.96 -5.61229 TIMING: 48181500 CPU: 88035.4, 0.00921654/step Wall: 88035.4, 0.00921654/step, 4.65563 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48181500 1843.4948 10466.4295 6914.4396 84.1911 -81477.8178 716.3396 0.0000 0.0000 24594.5609 -36858.3624 312.5509 -61452.9233 -36668.6975 311.3083 311.9860 320.4994 351794.8893 7.1407 7.5811 LDB: ============= START OF LOAD BALANCING ============== 88039.7 LDB: ============== END OF LOAD BALANCING =============== 88039.7 LDB: =============== DONE WITH MIGRATION ================ 88039.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88040 LDB: Largest compute 3083 load 0.044505 is 13.5% of average load 0.328698 LDB: Average compute 0.011198 is 3.4% of average load 0.328698 LDB: TIME 88040 LOAD: AVG 0.328698 MAX 0.351394 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88040.1 LOAD: AVG 0.328698 MAX 0.351394 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88040.1 LOAD: AVG 0.328698 MAX 0.346149 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88040.1 LDB: =============== DONE WITH MIGRATION ================ 88040.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48182000 146.82 140.644 -498.67 140.644 -650.161 -0.590682 -498.67 -0.590682 -111.356 GPRESSURE: 48182000 268.615 -2.7998 -429.898 368.796 -624.225 0.395471 -358.761 120.393 -185.024 PRESSAVG: 48182000 46.9748 -21.9169 -61.6427 -21.9169 -12.4978 9.66959 -61.6427 9.66959 1.30132 GPRESSAVG: 48182000 46.2899 -20.9817 -61.5188 -22.0495 -13.5966 8.6372 -59.635 7.64927 1.86955 TIMING: 48182000 CPU: 88040, 0.00926592/step Wall: 88040, 0.00926592/step, 4.67929 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48182000 1978.1859 10423.7364 6908.9252 95.5382 -81375.4140 860.3763 0.0000 0.0000 24279.5477 -36829.1042 308.5477 -61108.6519 -36651.8174 310.5837 -204.8989 -180.2113 352299.0434 11.9261 11.5209 PRESSURE: 48182500 245.976 -260.024 -28.9431 -260.024 157.386 -68.7221 -28.9431 -68.7221 114.726 GPRESSURE: 48182500 235.747 -118.384 127.449 -237.561 233.258 9.22547 -83.7162 -98.543 101.556 PRESSAVG: 48182500 40.4085 10.4192 -63.8881 10.4192 4.25309 22.6363 -63.8881 22.6363 5.32276 GPRESSAVG: 48182500 41.1343 10.9129 -62.8887 11.3394 4.17741 21.3446 -66.5617 24.3209 6.23134 TIMING: 48182500 CPU: 88044.6, 0.00920924/step Wall: 88044.6, 0.00920924/step, 4.64939 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48182500 1939.3398 10562.6325 6921.8420 99.8322 -81380.4810 757.6288 0.0000 0.0000 24392.1125 -36707.0932 309.9781 -61099.2057 -36531.5214 310.6470 172.6963 190.1867 353169.8899 16.6614 17.1810 PRESSURE: 48183000 -250.509 -250.428 -77.6689 -250.428 -163.791 -159.917 -77.6689 -159.917 -577.144 GPRESSURE: 48183000 -234.64 -166.901 -114.303 -217.155 -126.267 -188.03 -135.871 -217.424 -591.532 PRESSAVG: 48183000 -16.759 35.8832 32.1225 35.8832 2.37534 -58.2578 32.1225 -58.2578 -27.9391 GPRESSAVG: 48183000 -15.3832 33.9296 30.9213 35.7657 1.78537 -57.8738 30.8171 -58.3233 -28.5074 TIMING: 48183000 CPU: 88049.2, 0.00917493/step Wall: 88049.2, 0.00917493/step, 4.63079 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48183000 1922.3210 10460.9450 6911.6032 98.3732 -81157.9106 562.4267 0.0000 0.0000 24591.7766 -36610.4648 312.5155 -61202.2415 -36428.4362 311.5467 -330.4815 -317.4798 352172.5715 -14.1076 -14.0351 LDB: ============= START OF LOAD BALANCING ============== 88054.4 LDB: ============== END OF LOAD BALANCING =============== 88054.4 LDB: =============== DONE WITH MIGRATION ================ 88054.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88054.8 LDB: Largest compute 454 load 0.045275 is 13.8% of average load 0.328057 LDB: Average compute 0.011172 is 3.4% of average load 0.328057 LDB: TIME 88054.8 LOAD: AVG 0.328057 MAX 0.358827 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88054.8 LOAD: AVG 0.328057 MAX 0.358827 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88054.8 LOAD: AVG 0.328057 MAX 0.344918 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88054.8 LDB: =============== DONE WITH MIGRATION ================ 88054.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48183500 138.214 118.514 73.812 118.514 -126.94 -62.7527 73.812 -62.7527 65.2209 GPRESSURE: 48183500 295.722 153.701 -22.0649 76.86 -166.545 -136.004 118.141 -152.6 44.4018 PRESSAVG: 48183500 3.88753 -20.5117 28.7783 -20.5117 -3.29763 -51.388 28.7783 -51.388 -26.3645 GPRESSAVG: 48183500 5.11453 -21.7834 27.7592 -20.3166 -1.75602 -52.2545 29.7944 -51.1824 -26.2732 TIMING: 48183500 CPU: 88053.8, 0.00920956/step Wall: 88053.8, 0.00920956/step, 4.64699 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48183500 1912.2274 10571.2377 6852.1508 88.9495 -81251.4001 683.3777 0.0000 0.0000 24441.4222 -36702.0347 310.6048 -61143.4570 -36516.2455 312.0120 25.4983 57.8593 351609.6678 -8.5915 -7.6382 PRESSURE: 48184000 180.265 -236.135 -205.573 -236.135 365.845 -27.8647 -205.573 -27.8647 744.99 GPRESSURE: 48184000 180.925 -138.155 -293.791 -127.84 507.952 -221.433 121.319 164 664.943 PRESSAVG: 48184000 -16.3767 -20.197 23.7919 -20.197 21.067 2.71942 23.7919 2.71942 27.0819 GPRESSAVG: 48184000 -17.2133 -18.3256 22.9083 -19.0597 20.8561 2.81162 22.9624 2.61255 27.4212 TIMING: 48184000 CPU: 88058.4, 0.00923276/step Wall: 88058.4, 0.00923277/step, 4.65742 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48184000 1919.4671 10550.2610 6886.9265 109.9856 -81607.0627 789.2264 0.0000 0.0000 24788.7732 -36562.4229 315.0190 -61351.1961 -36383.5307 312.5764 430.3668 451.2736 350357.5935 10.5907 10.3546 PRESSURE: 48184500 -178.754 -31.3475 31.5649 -31.3475 -180.517 164.351 31.5649 164.351 -646.732 GPRESSURE: 48184500 -257.479 -141.655 -122.227 -9.25116 -270.582 259.755 61.7211 204.278 -463.068 PRESSAVG: 48184500 -0.702969 0.268683 -71.9302 0.268683 1.62602 12.9443 -71.9302 12.9443 -10.0283 GPRESSAVG: 48184500 -1.7385 -0.763195 -71.7209 0.980475 3.80516 12.4318 -70.8925 14.8787 -10.378 TIMING: 48184500 CPU: 88063, 0.00923781/step Wall: 88063, 0.00923781/step, 4.65868 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48184500 1931.4340 10653.9653 6889.5496 93.9312 -81191.2631 559.5146 0.0000 0.0000 24465.2698 -36597.5986 310.9078 -61062.8684 -36415.2654 311.9770 -335.3342 -330.3762 351461.2020 -3.0351 -2.7705 LDB: ============= START OF LOAD BALANCING ============== 88069.2 LDB: ============== END OF LOAD BALANCING =============== 88069.2 LDB: =============== DONE WITH MIGRATION ================ 88069.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88069.5 LDB: Largest compute 3083 load 0.043482 is 13.3% of average load 0.326969 LDB: Average compute 0.011209 is 3.4% of average load 0.326969 LDB: TIME 88069.6 LOAD: AVG 0.326969 MAX 0.349719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88069.6 LOAD: AVG 0.326969 MAX 0.349719 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88069.6 LOAD: AVG 0.326969 MAX 0.34465 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88069.6 LDB: =============== DONE WITH MIGRATION ================ 88069.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48185000 WRITING COORDINATES TO RESTART FILE AT STEP 48185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48185000 -8.75297 147.342 -127.166 147.342 -397.947 -53.2896 -127.166 -53.2896 139.467 GPRESSURE: 48185000 -76.4755 149.197 -111.867 -52.423 -359.622 8.61718 -39.1841 -49.5616 215.433 PRESSAVG: 48185000 -50.5712 30.0833 35.7371 30.0833 -2.93849 28.577 35.7371 28.577 29.8962 GPRESSAVG: 48185000 -48.7246 30.3096 34.4664 29.798 -4.76594 30.6134 37.6174 28.0742 30.222 TIMING: 48185000 CPU: 88067.7, 0.00927122/step Wall: 88067.7, 0.00927122/step, 4.67424 hours remaining, 3944.851562 MB of memory 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 1953.2721 10494.0684 6876.2304 99.6514 -81646.4110 738.3953 0.0000 0.0000 24654.0147 -36830.7786 313.3064 -61484.7933 -36648.6769 310.9898 -89.0776 -73.5549 351012.4673 -7.8712 -7.7562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48185000 PRESSURE: 48185500 136.993 231.631 64.443 231.631 -231.61 -31.1772 64.443 -31.1772 446.999 GPRESSURE: 48185500 163.908 161.407 -71.3762 246.826 -122.715 -162.238 -87.3476 13.146 367.958 PRESSAVG: 48185500 -17.8589 4.15005 -13.3963 4.15005 -54.3734 57.7978 -13.3963 57.7978 -8.39644 GPRESSAVG: 48185500 -18.2149 3.70338 -13.3966 5.30997 -53.9436 57.4228 -11.4976 59.4787 -8.47567 TIMING: 48185500 CPU: 88072.3, 0.00929582/step Wall: 88072.3, 0.00929582/step, 4.68535 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48185500 1888.3104 10481.3170 6887.5194 79.3500 -81264.3994 469.6479 0.0000 0.0000 24144.5584 -37313.6963 306.8322 -61458.2547 -37142.8316 310.3286 117.4610 136.3840 350085.3595 -26.8763 -26.8780 PRESSURE: 48186000 396.448 231.5 -118.085 231.5 764.382 106.476 -118.085 106.476 -141.843 GPRESSURE: 48186000 384.853 65.9206 -142.088 95.952 881.897 244.017 -124.633 123.462 -190.549 PRESSAVG: 48186000 39.6524 -18.9383 -62.7381 -18.9383 -7.00191 24.7899 -62.7381 24.7899 0.768956 GPRESSAVG: 48186000 39.9706 -17.5102 -62.9406 -18.1845 -8.31641 22.5213 -63.8367 25.7828 0.250962 TIMING: 48186000 CPU: 88077, 0.0092958/step Wall: 88077, 0.0092958/step, 4.68405 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48186000 1923.6956 10427.3582 6904.0171 103.3493 -81628.5704 670.0821 0.0000 0.0000 24418.0516 -37182.0164 310.3078 -61600.0680 -36989.7395 309.3310 339.6622 358.7336 348680.4336 11.1398 10.6351 PRESSURE: 48186500 97.7825 428.946 79.2607 428.946 -150.017 77.0036 79.2607 77.0036 -307.696 GPRESSURE: 48186500 32.8367 371.929 210.3 468.15 -12.8618 18.1997 95.1955 131.777 -282.767 PRESSAVG: 48186500 19.1937 -14.3349 -8.23274 -14.3349 26.7376 -65.2889 -8.23274 -65.2889 -25.3556 GPRESSAVG: 48186500 21.7746 -14.4917 -6.23384 -14.4026 26.7755 -65.5746 -7.72698 -65.6042 -25.1165 TIMING: 48186500 CPU: 88081.6, 0.00928242/step Wall: 88081.6, 0.00928242/step, 4.67602 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48186500 1918.1631 10369.5996 6871.5022 87.1308 -81467.4574 566.9373 0.0000 0.0000 24487.5229 -37166.6016 311.1906 -61654.1245 -36992.1023 309.1023 -119.9770 -87.5974 349970.8346 6.8586 7.8112 LDB: ============= START OF LOAD BALANCING ============== 88084.1 LDB: ============== END OF LOAD BALANCING =============== 88084.1 LDB: =============== DONE WITH MIGRATION ================ 88084.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88084.4 LDB: Largest compute 3084 load 0.044435 is 13.5% of average load 0.329955 LDB: Average compute 0.011256 is 3.4% of average load 0.329955 LDB: TIME 88084.4 LOAD: AVG 0.329955 MAX 0.353693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88084.4 LOAD: AVG 0.329955 MAX 0.353693 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88084.4 LOAD: AVG 0.329955 MAX 0.347512 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88084.4 LDB: =============== DONE WITH MIGRATION ================ 88084.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48187000 -235.301 75.7194 -388.224 75.7194 557.872 -79.3006 -388.224 -79.3006 -307.071 GPRESSURE: 48187000 -57.9703 -32.2836 -333.496 296.605 464.382 -76.5461 -264.677 -182.776 -262.232 PRESSAVG: 48187000 14.5971 -3.84112 -33.6112 -3.84112 -23.8024 14.0999 -33.6112 14.0999 0.451388 GPRESSAVG: 48187000 13.6319 -4.14547 -35.1933 -4.24214 -25.026 13.8894 -33.4621 12.757 1.47217 TIMING: 48187000 CPU: 88086.3, 0.00934487/step Wall: 88086.3, 0.00934487/step, 4.70618 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48187000 1874.5349 10536.3676 6910.2392 87.6327 -81343.3331 624.3391 0.0000 0.0000 24523.1714 -36787.0482 311.6437 -61310.2196 -36618.1980 310.0177 5.1666 48.0598 350072.5038 -2.9180 -3.3073 PRESSURE: 48187500 745.585 26.9882 232.445 26.9882 466.811 -80.5547 232.445 -80.5547 456.921 GPRESSURE: 48187500 766.813 93.4388 138.305 4.99679 492.72 53.642 255.237 -121.726 539.863 PRESSAVG: 48187500 32.2233 -7.12424 51.6811 -7.12424 -16.6746 -24.0834 51.6811 -24.0834 -3.84052 GPRESSAVG: 48187500 33.7197 -4.30103 51.9324 -7.7008 -16.1987 -25.3438 51.1881 -23.933 -4.87239 TIMING: 48187500 CPU: 88090.9, 0.00929451/step Wall: 88090.9, 0.00929451/step, 4.67953 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48187500 1881.7613 10465.8325 6879.0471 90.0494 -81251.8569 524.3914 0.0000 0.0000 24377.0413 -37033.7339 309.7866 -61410.7752 -36855.2529 311.4662 556.4389 599.7986 349786.2599 3.9028 4.2162 PRESSURE: 48188000 -193.09 -64.7578 77.7182 -64.7578 -506.097 85.3873 77.7182 85.3873 -276.731 GPRESSURE: 48188000 -176.37 -154.352 59.2082 64.4592 -574.217 -91.3972 102.356 192.639 -235.469 PRESSAVG: 48188000 -15.0229 9.5483 -19.4164 9.5483 7.5088 18.3946 -19.4164 18.3946 38.9661 GPRESSAVG: 48188000 -17.135 7.25475 -19.9837 11.6634 7.61748 19.6074 -19.1386 19.3145 39.123 TIMING: 48188000 CPU: 88095.6, 0.00929209/step Wall: 88095.6, 0.00929209/step, 4.67702 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48188000 1927.9790 10391.9794 6924.3859 80.3995 -81354.5353 406.0092 0.0000 0.0000 24357.7019 -37266.0806 309.5408 -61623.7824 -37091.9628 309.6589 -325.3060 -328.6852 349515.0402 10.4840 9.8685 LDB: ============= START OF LOAD BALANCING ============== 88099 LDB: ============== END OF LOAD BALANCING =============== 88099 LDB: =============== DONE WITH MIGRATION ================ 88099 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88099.3 LDB: Largest compute 3083 load 0.046370 is 14.0% of average load 0.330638 LDB: Average compute 0.011244 is 3.4% of average load 0.330638 LDB: TIME 88099.3 LOAD: AVG 0.330638 MAX 0.358497 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88099.3 LOAD: AVG 0.330638 MAX 0.358497 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88099.3 LOAD: AVG 0.330638 MAX 0.348511 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88099.3 LDB: =============== DONE WITH MIGRATION ================ 88099.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48188500 702.397 -230.659 210.913 -230.659 -33.7693 169.642 210.913 169.642 183.681 GPRESSURE: 48188500 774.909 -151.813 217.688 -229.835 -75.7284 240.155 235.939 238.251 224.59 PRESSAVG: 48188500 30.4539 -35.6025 21.5781 -35.6025 -1.95231 26.2328 21.5781 26.2328 21.0228 GPRESSAVG: 48188500 31.1974 -35.33 21.6206 -35.9041 -4.83531 25.2501 21.9835 25.6094 21.1342 TIMING: 48188500 CPU: 88100.2, 0.00931824/step Wall: 88100.2, 0.00931824/step, 4.68889 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48188500 1885.9330 10481.9510 6925.5586 90.6298 -81448.2429 803.0841 0.0000 0.0000 24285.9160 -36975.1703 308.6286 -61261.0863 -36804.7476 310.2221 284.1028 307.9235 351139.6502 16.5081 15.8321 PRESSURE: 48189000 -211.539 -98.2322 39.8121 -98.2322 404.342 -494.968 39.8121 -494.968 -153.763 GPRESSURE: 48189000 -46.5581 -72.677 29.2152 151.798 278.306 -480.624 -79.0833 -376.677 -212.792 PRESSAVG: 48189000 19.4774 -56.0089 -34.0776 -56.0089 -41.9357 4.29204 -34.0776 4.29204 -14.9273 GPRESSAVG: 48189000 17.3465 -55.1112 -35.0641 -56.4282 -41.5281 3.8341 -31.7817 6.45025 -15.5362 TIMING: 48189000 CPU: 88104.9, 0.00934234/step Wall: 88104.9, 0.00934234/step, 4.69972 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48189000 1898.9844 10374.0917 6903.4258 89.6114 -81176.7757 650.0361 0.0000 0.0000 24339.1667 -36921.4595 309.3053 -61260.6262 -36739.0712 310.2837 13.0134 6.3185 352017.2192 -12.4619 -13.2393 PRESSURE: 48189500 -247.999 -299.94 -235.507 -299.94 -81.93 -21.3468 -235.507 -21.3468 265.763 GPRESSURE: 48189500 -413.43 -242.577 -71.425 -371.506 61.3693 13.2727 -101.537 -39.512 371.282 PRESSAVG: 48189500 16.9234 -72.9124 -36.7828 -72.9124 -22.219 1.57709 -36.7828 1.57709 3.51326 GPRESSAVG: 48189500 17.6165 -72.7022 -35.812 -73.6195 -21.5126 3.06198 -37.5709 -0.0394263 3.64143 TIMING: 48189500 CPU: 88109.6, 0.00932433/step Wall: 88109.6, 0.00932432/step, 4.68936 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48189500 1890.8160 10371.2065 6918.5479 87.0861 -81441.9583 791.6755 0.0000 0.0000 24410.4295 -36972.1967 310.2109 -61382.6262 -36791.8036 310.7703 -21.3888 6.4070 349503.3681 -0.5941 -0.0849 LDB: ============= START OF LOAD BALANCING ============== 88113.9 LDB: ============== END OF LOAD BALANCING =============== 88113.9 LDB: =============== DONE WITH MIGRATION ================ 88113.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88114.3 LDB: Largest compute 3083 load 0.046822 is 14.2% of average load 0.328805 LDB: Average compute 0.011227 is 3.4% of average load 0.328805 LDB: TIME 88114.3 LOAD: AVG 0.328805 MAX 0.353585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88114.3 LOAD: AVG 0.328805 MAX 0.353585 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88114.3 LOAD: AVG 0.328805 MAX 0.346619 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88114.3 LDB: =============== DONE WITH MIGRATION ================ 88114.3 Info: useSync: 1 useProxySync: 0 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 671.555 106.667 -408.42 106.667 -505.984 -105.116 -408.42 -105.116 191.271 GPRESSURE: 48190000 587.138 164.012 -323.958 182.745 -351.368 -75.2638 -415.227 -35.4573 176.16 PRESSAVG: 48190000 -32.5454 -26.2194 -22.751 -26.2194 4.57341 34.991 -22.751 34.991 27.8294 GPRESSAVG: 48190000 -33.0573 -27.8239 -21.7989 -26.1629 5.60353 36.3073 -21.9718 33.0867 29.0676 TIMING: 48190000 CPU: 88114.2, 0.00934702/step Wall: 88114.2, 0.00934702/step, 4.69947 hours remaining, 3944.851562 MB of memory 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 1905.7388 10442.3274 6913.3253 94.0693 -81262.1255 600.0139 0.0000 0.0000 24455.0535 -36851.5973 310.7780 -61306.6508 -36668.9567 310.4354 118.9472 137.3100 350225.8596 -0.0475 0.5379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48190000 PRESSURE: 48190500 142.679 230.554 90.3343 230.554 -90.922 229.225 90.3343 229.225 -169.116 GPRESSURE: 48190500 216.405 123.477 75.0495 173.734 1.12997 144.648 162.128 334.432 -242.261 PRESSAVG: 48190500 7.68976 -30.6476 -55.9034 -30.6476 -0.649929 38.0794 -55.9034 38.0794 0.906823 GPRESSAVG: 48190500 10.8943 -29.3841 -54.3161 -28.7607 -2.86837 36.8615 -55.8194 38.6608 -0.681066 TIMING: 48190500 CPU: 88118.9, 0.00926709/step Wall: 88118.9, 0.00926709/step, 4.658 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48190500 1872.1420 10460.1626 6903.4871 90.3594 -81227.3892 699.1448 0.0000 0.0000 24404.6433 -36797.4499 310.1374 -61202.0933 -36620.1741 310.7622 -39.1196 -8.2421 351927.3594 2.6489 2.4483 PRESSURE: 48191000 -623.604 -107.518 -38.8417 -107.518 -118.696 277.04 -38.8417 277.04 150.718 GPRESSURE: 48191000 -528.274 -25.1734 166.259 -138.267 -105.826 283.569 -120.264 123.453 76.3985 PRESSAVG: 48191000 -58.6726 -26.908 -28.8883 -26.908 20.4836 73.2185 -28.8883 73.2185 -2.94973 GPRESSAVG: 48191000 -58.2215 -27.0849 -29.6125 -26.2292 18.5924 73.9899 -25.8486 73.9099 -2.03749 TIMING: 48191000 CPU: 88123.5, 0.00927909/step Wall: 88123.5, 0.00927909/step, 4.66274 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48191000 1942.5835 10367.4050 6937.4283 81.2085 -81109.5957 422.3664 0.0000 0.0000 24406.2863 -36952.3177 310.1583 -61358.6040 -36783.9920 310.1304 -197.1940 -185.9004 350884.9213 -13.7129 -13.8888 LDB: ============= START OF LOAD BALANCING ============== 88128.8 LDB: ============== END OF LOAD BALANCING =============== 88128.8 LDB: =============== DONE WITH MIGRATION ================ 88128.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88129.2 LDB: Largest compute 454 load 0.045300 is 13.8% of average load 0.328687 LDB: Average compute 0.011250 is 3.4% of average load 0.328687 LDB: TIME 88129.2 LOAD: AVG 0.328687 MAX 0.356613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88129.2 LOAD: AVG 0.328687 MAX 0.356613 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88129.2 LOAD: AVG 0.328687 MAX 0.346557 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88129.2 LDB: =============== DONE WITH MIGRATION ================ 88129.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48191500 -702.063 411.459 -122.231 411.459 58.2366 -357.284 -122.231 -357.284 340.407 GPRESSURE: 48191500 -594.166 338.208 -91.5304 486.765 66.2507 -416.614 39.8621 -499.293 271.459 PRESSAVG: 48191500 -23.6585 -6.70314 44.2173 -6.70314 2.72859 -0.914029 44.2173 -0.914029 4.17052 GPRESSAVG: 48191500 -22.9096 -6.9164 44.0701 -9.41888 3.39265 0.236195 43.3283 -1.01634 5.10429 TIMING: 48191500 CPU: 88128.2, 0.009414/step Wall: 88128.2, 0.009414/step, 4.72923 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48191500 1911.8118 10434.8571 6902.8956 83.3802 -81162.2993 493.3888 0.0000 0.0000 24441.8209 -36894.1448 310.6098 -61335.9657 -36701.9744 309.9732 -101.1397 -85.4853 351503.8649 -5.5865 -4.8042 PRESSURE: 48192000 -653.856 227.506 -90.7919 227.506 317.508 -330.329 -90.7919 -330.329 -11.8305 GPRESSURE: 48192000 -534.567 186.439 -123.476 162.669 307.233 -368.586 -40.0914 -316.132 -33.6354 PRESSAVG: 48192000 -43.2355 5.51291 -63.3063 5.51291 84.0411 66.2926 -63.3063 66.2926 -5.98896 GPRESSAVG: 48192000 -41.7541 7.23172 -63.8056 5.85504 82.0062 66.389 -62.4733 67.2192 -6.50795 TIMING: 48192000 CPU: 88132.9, 0.00930298/step Wall: 88132.9, 0.00930298/step, 4.67216 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48192000 1907.8691 10378.9718 6933.3214 101.9348 -81050.0587 495.2927 0.0000 0.0000 24371.0488 -36861.6202 309.7105 -61232.6689 -36671.6052 310.5938 -116.0598 -86.9896 351157.0870 11.6055 11.2481 PRESSURE: 48192500 78.0071 240.329 -123.384 240.329 54.2428 97.7357 -123.384 97.7357 -746.429 GPRESSURE: 48192500 42.7576 314.199 25.1669 223.816 -65.7331 94.1025 -81.5779 117.892 -619.891 PRESSAVG: 48192500 24.1068 -6.09218 -13.767 -6.09218 -8.64839 -12.6788 -13.767 -12.6788 0.197278 GPRESSAVG: 48192500 25.1209 -6.3388 -14.2883 -6.02964 -7.61843 -12.8982 -12.7174 -12.6687 -0.849619 TIMING: 48192500 CPU: 88137.5, 0.00924751/step Wall: 88137.5, 0.00924751/step, 4.64302 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48192500 1975.7861 10375.9680 6894.2855 100.7621 -81352.1522 560.7777 0.0000 0.0000 24551.0512 -36893.5216 311.9980 -61444.5728 -36710.8356 309.7608 -204.7264 -214.2889 352690.5140 5.2186 5.5510 LDB: ============= START OF LOAD BALANCING ============== 88143.7 LDB: ============== END OF LOAD BALANCING =============== 88143.7 LDB: =============== DONE WITH MIGRATION ================ 88143.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88144 LDB: Largest compute 3083 load 0.048696 is 14.8% of average load 0.329786 LDB: Average compute 0.011240 is 3.4% of average load 0.329786 LDB: TIME 88144 LOAD: AVG 0.329786 MAX 0.356482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88144.1 LOAD: AVG 0.329786 MAX 0.356482 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88144.1 LOAD: AVG 0.329786 MAX 0.347614 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88144.1 LDB: =============== DONE WITH MIGRATION ================ 88144.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48193000 -202.126 -125.184 209.48 -125.184 196.779 -44.3328 209.48 -44.3328 59.0416 GPRESSURE: 48193000 -222.096 -99.9568 159.453 38.406 179.27 7.04107 303.854 3.66179 184.319 PRESSAVG: 48193000 -70.4442 9.95815 -0.458317 9.95815 78.2192 19.6086 -0.458317 19.6086 -8.89585 GPRESSAVG: 48193000 -70.1207 12.0026 0.665884 10.7303 77.9025 19.3747 -0.253338 19.8731 -9.7246 TIMING: 48193000 CPU: 88142.2, 0.00932628/step Wall: 88142.2, 0.00932628/step, 4.68128 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48193000 1892.5337 10486.4662 6933.0727 88.6664 -81456.5393 579.5956 0.0000 0.0000 24485.4717 -36990.7328 311.1646 -61476.2045 -36809.2939 310.6650 17.8982 47.1641 351566.9940 -0.3736 -0.6476 PRESSURE: 48193500 263.911 -129.99 -254.342 -129.99 -14.7423 11.0021 -254.342 11.0021 -134.126 GPRESSURE: 48193500 199.212 -162.414 -89.6768 -76.8355 118.748 -11.8065 -172.199 -164.356 -59.0122 PRESSAVG: 48193500 -68.9435 22.3708 34.0479 22.3708 9.58035 23.3293 34.0479 23.3293 9.82227 GPRESSAVG: 48193500 -67.3275 23.101 34.4229 21.3491 10.1055 23.2857 33.7827 22.3003 9.35718 TIMING: 48193500 CPU: 88146.8, 0.00929543/step Wall: 88146.8, 0.00929543/step, 4.6645 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48193500 1892.1979 10475.5779 6871.2855 93.5611 -81452.5363 674.6018 0.0000 0.0000 24582.1193 -36863.1928 312.3928 -61445.3121 -36688.6649 310.7740 38.3475 86.3157 351928.1620 -16.5136 -15.9549 PRESSURE: 48194000 -312.361 -124.753 -137.528 -124.753 77.0443 557.082 -137.528 557.082 328.009 GPRESSURE: 48194000 -201.254 10.7761 -265.411 34.5286 13.5102 507.889 -32.5284 589.994 314.844 PRESSAVG: 48194000 2.25326 -3.85113 -3.80189 -3.85113 11.984 34.452 -3.80189 34.452 -3.53423 GPRESSAVG: 48194000 3.0658 -4.99215 -5.33171 -2.68567 10.9266 36.0097 -3.61081 33.1316 -1.11845 TIMING: 48194000 CPU: 88151.5, 0.00930667/step Wall: 88151.5, 0.00930667/step, 4.66885 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48194000 1909.1061 10423.5949 6889.2583 87.2764 -81417.1391 687.2169 0.0000 0.0000 24543.7607 -36876.9257 311.9053 -61420.6864 -36693.1290 310.7827 30.8974 42.3665 350819.3841 3.5677 4.2913 PRESSURE: 48194500 59.4977 457.891 -198.372 457.891 -290.478 169.977 -198.372 169.977 709.272 GPRESSURE: 48194500 85.0274 384.988 -19.3212 358.031 -231.438 35.7619 -104.879 111.045 681.794 PRESSAVG: 48194500 -7.87633 6.52071 -17.6384 6.52071 56.1502 -54.269 -17.6384 -54.269 31.6118 GPRESSAVG: 48194500 -9.05326 6.73953 -15.7571 5.35758 54.8205 -53.6483 -16.6771 -52.217 32.9036 TIMING: 48194500 CPU: 88156.1, 0.00932169/step Wall: 88156.1, 0.00932169/step, 4.67508 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48194500 1849.5934 10431.7264 6930.5686 81.9183 -81232.2848 533.9922 0.0000 0.0000 24133.6828 -37270.8032 306.6940 -61404.4860 -37088.5252 309.8016 159.4308 178.4611 351489.5408 26.6286 26.2236 LDB: ============= START OF LOAD BALANCING ============== 88158.6 LDB: ============== END OF LOAD BALANCING =============== 88158.6 LDB: =============== DONE WITH MIGRATION ================ 88158.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88159 LDB: Largest compute 3083 load 0.045769 is 13.9% of average load 0.328810 LDB: Average compute 0.011195 is 3.4% of average load 0.328810 LDB: TIME 88159 LOAD: AVG 0.32881 MAX 0.362349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88159 LOAD: AVG 0.32881 MAX 0.362349 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88159 LOAD: AVG 0.32881 MAX 0.346589 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88159 LDB: =============== DONE WITH MIGRATION ================ 88159 Info: useSync: 1 useProxySync: 0 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 -474.417 -11.8877 256.861 -11.8877 -408.209 58.2403 256.861 58.2403 353.498 GPRESSURE: 48195000 -387.662 325.557 225.884 -71.1692 -519.715 -24.7802 219.759 114.522 429.962 PRESSAVG: 48195000 -36.0872 -41.3667 -22.9115 -41.3667 31.5643 10.3253 -22.9115 10.3253 5.2662 GPRESSAVG: 48195000 -35.9172 -40.7676 -23.015 -43.3111 31.2357 10.0423 -22.959 9.98316 5.09901 TIMING: 48195000 CPU: 88160.8, 0.00938794/step Wall: 88160.8, 0.00938795/step, 4.70701 hours remaining, 3944.851562 MB of memory 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 1921.5538 10396.5724 6862.6513 96.6828 -81248.4457 348.5912 0.0000 0.0000 24300.1900 -37322.2042 308.8100 -61622.3942 -37155.6709 308.5781 -176.3764 -159.1382 349996.6009 0.2478 0.1392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48195000 PRESSURE: 48195500 -173.689 -172.68 187.951 -172.68 424.468 108.253 187.951 108.253 -701.545 GPRESSURE: 48195500 -191.569 35.9946 134.191 -337.392 480.023 269.061 374.642 -2.89634 -705.187 PRESSAVG: 48195500 -12.3143 11.7429 -14.6174 11.7429 -16.348 -31.5452 -14.6174 -31.5452 -22.0105 GPRESSAVG: 48195500 -14.4973 12.0685 -16.2595 11.584 -17.2896 -30.1438 -14.6223 -33.1218 -21.1092 TIMING: 48195500 CPU: 88165.5, 0.00930949/step Wall: 88165.5, 0.00930949/step, 4.66638 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48195500 1903.2999 10341.6213 6894.3167 91.5087 -81562.8214 568.2184 0.0000 0.0000 24413.4870 -37350.3693 310.2498 -61763.8563 -37181.3579 308.3001 -150.2552 -138.9111 349605.0742 -16.8909 -17.6320 PRESSURE: 48196000 -277.945 -56.5759 277.182 -56.5759 68.2495 154.364 277.182 154.364 272.477 GPRESSURE: 48196000 -158.087 10.8944 260.052 -32.7899 225.099 381.105 331.238 -49.0536 150.266 PRESSAVG: 48196000 -31.2593 -56.1829 43.2781 -56.1829 42.7763 42.0577 43.2781 42.0577 -1.61727 GPRESSAVG: 48196000 -30.0577 -55.715 43.5375 -55.3897 41.9757 42.4972 46.1064 41.7321 -3.71119 TIMING: 48196000 CPU: 88170.1, 0.00932119/step Wall: 88170.1, 0.00932119/step, 4.67095 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48196000 1868.9403 10236.2918 6853.6027 91.8841 -81136.6667 409.4678 0.0000 0.0000 24301.4380 -37375.0420 308.8258 -61676.4800 -37196.5497 307.6488 20.9273 72.4261 351971.9215 3.2999 2.7356 LDB: ============= START OF LOAD BALANCING ============== 88173.5 LDB: ============== END OF LOAD BALANCING =============== 88173.5 LDB: =============== DONE WITH MIGRATION ================ 88173.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88173.9 LDB: Largest compute 3083 load 0.044814 is 13.6% of average load 0.328977 LDB: Average compute 0.011171 is 3.4% of average load 0.328977 LDB: TIME 88173.9 LOAD: AVG 0.328977 MAX 0.354875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88173.9 LOAD: AVG 0.328977 MAX 0.354875 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88173.9 LOAD: AVG 0.328977 MAX 0.346652 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88173.9 LDB: =============== DONE WITH MIGRATION ================ 88173.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48196500 -446.966 -204.861 -54.648 -204.861 -237.902 -143.796 -54.648 -143.796 -619.441 GPRESSURE: 48196500 -371.995 -259.737 -57.477 -211.146 -236.336 -152.213 24.126 -229.937 -624.354 PRESSAVG: 48196500 -54.7687 -22.4958 -28.8926 -22.4958 23.8817 -1.42114 -28.8926 -1.42114 14.9484 GPRESSAVG: 48196500 -55.5349 -24.0072 -29.3013 -20.7702 23.9583 -0.865128 -28.4108 -0.840657 15.9125 TIMING: 48196500 CPU: 88174.8, 0.00926817/step Wall: 88174.8, 0.00926817/step, 4.64309 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48196500 1949.5217 10439.2146 6884.0647 95.8795 -81358.0773 383.1704 0.0000 0.0000 24339.3254 -37266.9012 309.3073 -61606.2266 -37086.7054 309.1216 -434.7697 -410.8951 349946.2284 -5.3129 -5.2214 PRESSURE: 48197000 205.503 197.156 201.278 197.156 617.301 331.881 201.278 331.881 283.853 GPRESSURE: 48197000 231.843 30.6028 121.393 75.6963 553.398 186.148 28.8894 214.721 383.284 PRESSAVG: 48197000 -75.2647 -21.8207 3.79553 -21.8207 49.852 -9.5642 3.79553 -9.5642 1.03973 GPRESSAVG: 48197000 -74.7137 -19.9579 3.77992 -22.4306 50.6958 -9.18752 2.58411 -10.7283 1.79189 TIMING: 48197000 CPU: 88179.5, 0.00937859/step Wall: 88179.5, 0.00937859/step, 4.69711 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48197000 1884.3083 10392.6365 6823.0521 100.7972 -81673.1605 822.6228 0.0000 0.0000 24374.3501 -37275.3934 309.7524 -61649.7435 -37097.0186 309.2511 368.8855 389.5081 350537.7577 -8.1243 -7.4087 PRESSURE: 48197500 495.247 -83.2696 169.991 -83.2696 18.1351 111.155 169.991 111.155 294.344 GPRESSURE: 48197500 423.171 -88.5144 238.608 23.5918 250.033 102.487 68.1283 153.371 187.85 PRESSAVG: 48197500 -24.9236 -29.9956 -42.8617 -29.9956 -2.23049 -3.38285 -42.8617 -3.38285 -25.4844 GPRESSAVG: 48197500 -25.0578 -33.073 -44.1157 -29.8919 -1.45694 -2.57434 -41.4224 -4.41627 -26.8426 TIMING: 48197500 CPU: 88184.1, 0.00937148/step Wall: 88184.1, 0.00937148/step, 4.69225 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48197500 1887.4021 10415.0083 6944.5832 92.8373 -81237.9864 559.8822 0.0000 0.0000 24258.2069 -37080.0664 308.2764 -61338.2733 -36900.1541 309.9086 269.2420 287.0182 350402.5730 -17.5462 -17.7858 LDB: ============= START OF LOAD BALANCING ============== 88188.5 LDB: ============== END OF LOAD BALANCING =============== 88188.5 LDB: =============== DONE WITH MIGRATION ================ 88188.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88188.8 LDB: Largest compute 3083 load 0.047009 is 14.3% of average load 0.328574 LDB: Average compute 0.011224 is 3.4% of average load 0.328574 LDB: TIME 88188.8 LOAD: AVG 0.328574 MAX 0.355677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88188.8 LOAD: AVG 0.328574 MAX 0.355677 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88188.8 LOAD: AVG 0.328574 MAX 0.346424 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88188.9 LDB: =============== DONE WITH MIGRATION ================ 88188.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48198000 627.968 207.205 -56.1987 207.205 12.5989 -188.11 -56.1987 -188.11 -25.2871 GPRESSURE: 48198000 643.747 338.069 49.4708 134.393 65.2344 1.89812 -152.594 -267.562 4.09465 PRESSAVG: 48198000 0.273834 -23.5733 14.1224 -23.5733 -39.4382 -44.6033 14.1224 -44.6033 -22.9269 GPRESSAVG: 48198000 -0.761226 -23.3915 17.9991 -23.9927 -38.6995 -44.3684 14.5853 -43.848 -21.1811 TIMING: 48198000 CPU: 88188.8, 0.00932092/step Wall: 88188.8, 0.00932092/step, 4.66564 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48198000 1820.9592 10620.6800 6948.8954 96.1822 -81619.8189 702.3484 0.0000 0.0000 24455.6397 -36975.1140 310.7855 -61430.7537 -36799.3418 310.3763 205.0933 237.6919 351002.7573 -20.6971 -20.2139 PRESSURE: 48198500 239.964 91.6582 -240.321 91.6582 104.822 204.041 -240.321 204.041 156.35 GPRESSURE: 48198500 418.984 91.2512 -217.483 179.218 80.7806 365.587 -218.804 88.3051 69.3021 PRESSAVG: 48198500 -4.76688 16.6918 6.94377 16.6918 -3.72614 -42.7114 6.94377 -42.7114 -10.2127 GPRESSAVG: 48198500 -4.77323 15.553 6.99734 17.8498 -3.2873 -41.3346 8.29709 -42.6787 -10.2599 TIMING: 48198500 CPU: 88193.5, 0.00932772/step Wall: 88193.5, 0.00932772/step, 4.66775 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48198500 1862.6086 10513.7803 6830.8300 87.8117 -81555.8555 918.0452 0.0000 0.0000 24639.5024 -36703.2772 313.1220 -61342.7796 -36526.9173 311.4887 167.0454 189.6887 353614.7106 -6.2352 -6.1068 PRESSURE: 48199000 -84.8112 9.26483 -67.847 9.26483 -56.377 -277.627 -67.847 -277.627 6.89822 GPRESSURE: 48199000 -171.263 40.488 -68.5679 40.549 107.437 -235.165 -35.7579 -161.93 4.35361 PRESSAVG: 48199000 -31.5889 36.4584 6.80842 36.4584 42.1103 -11.2244 6.80842 -11.2244 -47.0586 GPRESSAVG: 48199000 -29.732 35.3129 6.29501 35.5647 42.2556 -10.1613 6.568 -12.5399 -49.2643 TIMING: 48199000 CPU: 88198.1, 0.0093318/step Wall: 88198.1, 0.0093318/step, 4.66849 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48199000 1938.3421 10456.2609 6839.1003 85.6567 -80904.0973 429.5068 0.0000 0.0000 24596.5658 -36558.6648 312.5764 -61155.2305 -36381.4614 312.5955 -44.7633 -19.8242 351882.7635 -12.1791 -12.2469 LDB: ============= START OF LOAD BALANCING ============== 88203.4 LDB: ============== END OF LOAD BALANCING =============== 88203.4 LDB: =============== DONE WITH MIGRATION ================ 88203.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88203.7 LDB: Largest compute 454 load 0.044734 is 13.6% of average load 0.328230 LDB: Average compute 0.011223 is 3.4% of average load 0.328230 LDB: TIME 88203.7 LOAD: AVG 0.32823 MAX 0.349765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3944.85 MB LDB: TIME 88203.7 LOAD: AVG 0.32823 MAX 0.349765 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: TIME 88203.7 LOAD: AVG 0.32823 MAX 0.345492 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3944.85 MB LDB: ============== END OF LOAD BALANCING =============== 88203.7 LDB: =============== DONE WITH MIGRATION ================ 88203.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48199500 -425.87 168.937 -195.5 168.937 544.564 -22.1725 -195.5 -22.1725 61.2829 GPRESSURE: 48199500 -159.665 42.8519 -188.045 156.096 444.421 62.5884 -289.337 18.8547 -69.7975 PRESSAVG: 48199500 -49.1142 5.71896 36.5023 5.71896 -27.1651 2.25473 36.5023 2.25473 -7.25186 GPRESSAVG: 48199500 -47.7186 3.3858 37.9754 6.97549 -28.2623 3.17458 35.6411 3.93737 -7.39346 TIMING: 48199500 CPU: 88202.8, 0.00929824/step Wall: 88202.8, 0.00929824/step, 4.65041 hours remaining, 3944.851562 MB of memory in use. ENERGY: 48199500 1922.9731 10436.9591 6882.0724 88.7163 -81022.3290 529.0064 0.0000 0.0000 24434.1919 -36728.4097 310.5129 -61162.6016 -36548.8477 311.5424 59.9924 71.6527 351745.6969 -27.8437 -27.7915 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 -666.28 4.56862 -15.1426 4.56862 -594.563 -563.645 -15.1426 -563.645 -399.905 GPRESSURE: 48200000 -631.438 -74.5364 50.0146 -55.9722 -666.873 -536.941 70.3844 -534.975 -288.304 PRESSAVG: 48200000 -2.68464 -73.7368 33.6867 -73.7368 -94.35 -16.8334 33.6867 -16.8334 -8.84244 GPRESSAVG: 48200000 -0.98817 -73.3426 33.1075 -73.9755 -96.6738 -16.601 34.1521 -16.6984 -7.32641 TIMING: 48200000 CPU: 88207.4, 0.00928718/step Wall: 88207.4, 0.00928718/step, 4.64359 hours remaining, 3950.851562 MB of memory 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 1901.3336 10469.5857 6861.6784 97.5735 -80878.7245 341.0120 0.0000 0.0000 24296.7811 -36910.7603 308.7667 -61207.5414 -36736.1752 310.8780 -553.5825 -528.8716 351990.5827 -35.2923 -34.9961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48200000 PRESSURE: 48200500 812.226 185.345 177.246 185.345 317.901 93.4988 177.246 93.4988 344.782 GPRESSURE: 48200500 695.886 300.065 81.2426 0.852312 387.535 256.273 84.6108 27.8274 453.731 PRESSAVG: 48200500 30.6751 -9.99214 -40.1159 -9.99214 15.4588 -5.76324 -40.1159 -5.76324 22.7568 GPRESSAVG: 48200500 29.9278 -9.80127 -40.4449 -11.1675 16.2891 -6.59843 -40.7747 -7.83405 22.7203 TIMING: 48200500 CPU: 88212.1, 0.00938647/step Wall: 88212.1, 0.00938647/step, 4.69193 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48200500 1930.9684 10407.3473 6821.9401 93.3693 -81429.9825 647.4032 0.0000 0.0000 24456.7038 -37072.2503 310.7990 -61528.9541 -36904.1728 309.9152 491.6361 512.3841 348869.6660 22.9636 22.9791 LDB: ============= START OF LOAD BALANCING ============== 88218.3 LDB: ============== END OF LOAD BALANCING =============== 88218.3 LDB: =============== DONE WITH MIGRATION ================ 88218.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88218.7 LDB: Largest compute 1084 load 0.045778 is 13.9% of average load 0.330242 LDB: Average compute 0.011232 is 3.4% of average load 0.330242 LDB: TIME 88218.7 LOAD: AVG 0.330242 MAX 0.359492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88218.7 LOAD: AVG 0.330242 MAX 0.359492 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88218.7 LOAD: AVG 0.330242 MAX 0.348184 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88218.7 LDB: =============== DONE WITH MIGRATION ================ 88218.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48201000 -566.607 435.723 205.109 435.723 -699.095 -36.7864 205.109 -36.7864 384.833 GPRESSURE: 48201000 -633.491 512.244 159.698 503.085 -627.39 -116.571 359.201 -36.3253 437.979 PRESSAVG: 48201000 -21.3431 37.3922 -16.2309 37.3922 -57.8681 9.31838 -16.2309 9.31838 -3.78295 GPRESSAVG: 48201000 -21.3653 37.0584 -15.9514 37.7067 -57.3779 8.54465 -17.5247 9.59137 -4.80521 TIMING: 48201000 CPU: 88216.8, 0.00937943/step Wall: 88216.8, 0.00937943/step, 4.68711 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48201000 1942.3907 10410.2466 6895.3243 79.6779 -81102.2615 562.4716 0.0000 0.0000 24305.7546 -36906.3959 308.8807 -61212.1505 -36741.4590 310.6522 -293.6227 -274.3006 351020.3206 -27.6647 -27.8495 PRESSURE: 48201500 -148.112 -101.675 -467.257 -101.675 352.523 -100.587 -467.257 -100.587 76.7103 GPRESSURE: 48201500 -0.179428 -18.4615 -415.008 -122.624 182.883 -137.38 -399.822 6.13829 143.704 PRESSAVG: 48201500 9.12944 -18.2144 -20.0175 -18.2144 -25.2167 6.52431 -20.0175 6.52431 -2.33313 GPRESSAVG: 48201500 8.52088 -20.4928 -21.51 -17.1299 -26.5646 7.16649 -19.4529 5.65808 -2.90396 TIMING: 48201500 CPU: 88221.5, 0.00939702/step Wall: 88221.5, 0.00939702/step, 4.6946 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48201500 1914.8883 10306.9753 6896.4772 89.6666 -81455.9874 701.2333 0.0000 0.0000 24360.3518 -37186.3949 309.5745 -61546.7467 -37010.1789 310.4214 93.7072 108.8026 349151.8666 -6.1401 -6.9825 PRESSURE: 48202000 -521.125 -307.83 -305.483 -307.83 -277.81 141.258 -305.483 141.258 -428.155 GPRESSURE: 48202000 -474.792 -419.977 -386.056 -196.299 -362.215 217.099 -219.743 205.903 -397.222 PRESSAVG: 48202000 -19.6946 19.2389 23.4483 19.2389 -31.3739 17.1655 23.4483 17.1655 14.1361 GPRESSAVG: 48202000 -21.1428 19.5235 22.4541 17.6789 -31.2239 17.5395 24.819 18.921 13.3949 TIMING: 48202000 CPU: 88226.2, 0.00943866/step Wall: 88226.2, 0.00943866/step, 4.71409 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48202000 1896.3224 10396.5250 6888.4200 81.1236 -81204.1271 366.3644 0.0000 0.0000 24759.2755 -36816.0961 314.6441 -61575.3717 -36628.0395 310.4456 -409.0299 -411.4097 349339.5843 -12.3108 -12.9906 PRESSURE: 48202500 17.2746 19.899 109.988 19.899 8.93383 -396.879 109.988 -396.879 -206.951 GPRESSURE: 48202500 146.227 0.582085 19.2686 -62.3375 140.066 -262.618 105.208 -382.187 -376.48 PRESSAVG: 48202500 -75.7203 -20.2225 12.9334 -20.2225 49.9443 -36.2121 12.9334 -36.2121 5.15585 GPRESSAVG: 48202500 -76.4209 -20.0914 13.1355 -21.1568 50.3494 -38.5268 12.4834 -39.6135 6.04479 TIMING: 48202500 CPU: 88230.9, 0.00934861/step Wall: 88230.9, 0.00934861/step, 4.66781 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48202500 1918.9176 10433.1630 6903.6518 92.5025 -81154.0243 584.9960 0.0000 0.0000 24520.1014 -36700.6919 311.6046 -61220.7934 -36516.5713 311.9582 -60.2475 -30.0622 350399.6856 -6.8734 -6.6756 LDB: ============= START OF LOAD BALANCING ============== 88233.4 LDB: ============== END OF LOAD BALANCING =============== 88233.4 LDB: =============== DONE WITH MIGRATION ================ 88233.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88233.7 LDB: Largest compute 3083 load 0.044442 is 13.5% of average load 0.330051 LDB: Average compute 0.011216 is 3.4% of average load 0.330051 LDB: TIME 88233.7 LOAD: AVG 0.330051 MAX 0.358487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88233.7 LOAD: AVG 0.330051 MAX 0.358487 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88233.7 LOAD: AVG 0.330051 MAX 0.347507 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88233.7 LDB: =============== DONE WITH MIGRATION ================ 88233.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48203000 699.629 154.099 -336.972 154.099 43.5486 -87.1446 -336.972 -87.1446 -195.501 GPRESSURE: 48203000 662.315 87.047 -463.187 411.152 132.888 -126.987 -154.418 -83.2784 -170.025 PRESSAVG: 48203000 -4.30713 38.2836 -32.0015 38.2836 -29.6354 -5.02963 -32.0015 -5.02963 -12.8957 GPRESSAVG: 48203000 -4.68687 36.2718 -32.911 40.307 -29.3283 -7.17327 -31.2756 -4.19481 -12.7854 TIMING: 48203000 CPU: 88235.5, 0.00929766/step Wall: 88235.5, 0.00929766/step, 4.64108 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48203000 1886.1416 10590.2218 6880.5473 71.7580 -81438.8177 613.2801 0.0000 0.0000 24309.9028 -37086.9663 308.9334 -61396.8691 -36918.6625 311.3804 182.5589 208.3926 350320.6750 -15.6127 -15.6002 PRESSURE: 48203500 360.338 -287.165 -262.855 -287.165 319.933 113.718 -262.855 113.718 780.357 GPRESSURE: 48203500 403.365 -195.789 -250.369 -55.8169 488.748 100.218 -181.093 298.702 698.134 PRESSAVG: 48203500 -18.6925 -20.0307 -65.3415 -20.0307 41.6229 -32.3641 -65.3415 -32.3641 8.66435 GPRESSAVG: 48203500 -18.646 -17.2821 -66.4196 -21.2381 42.8506 -29.4988 -64.1695 -32.6837 8.00435 TIMING: 48203500 CPU: 88240.2, 0.0093071/step Wall: 88240.2, 0.0093071/step, 4.6445 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48203500 1926.0124 10490.7276 6870.6409 106.6946 -81418.6141 590.4971 0.0000 0.0000 24150.3791 -37283.6624 306.9062 -61434.0416 -37110.7358 309.3700 486.8759 530.0823 348706.6912 10.5316 10.7363 PRESSURE: 48204000 -167.448 -275.476 -12.2498 -275.476 -94.7048 242.086 -12.2498 242.086 -246.262 GPRESSURE: 48204000 10.5506 -151.408 -104.441 -385.416 -141.726 96.2331 -57.0794 367.991 -369.527 PRESSAVG: 48204000 11.2112 -50.2018 -21.1101 -50.2018 -33.9373 -0.394067 -21.1101 -0.394067 1.11643 GPRESSAVG: 48204000 11.678 -52.1443 -19.0548 -50.6183 -34.1437 -1.48412 -20.7674 0.850815 0.824463 TIMING: 48204000 CPU: 88244.9, 0.00935441/step Wall: 88244.9, 0.00935441/step, 4.66681 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48204000 1864.8517 10447.2226 6886.9007 99.5248 -81666.4592 635.8858 0.0000 0.0000 24284.8678 -37447.2058 308.6153 -61732.0736 -37278.5346 308.4017 -169.4715 -166.9007 350435.9141 -7.2032 -7.2137 LDB: ============= START OF LOAD BALANCING ============== 88248.3 LDB: ============== END OF LOAD BALANCING =============== 88248.3 LDB: =============== DONE WITH MIGRATION ================ 88248.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88248.6 LDB: Largest compute 3084 load 0.046283 is 14.1% of average load 0.329248 LDB: Average compute 0.011247 is 3.4% of average load 0.329248 LDB: TIME 88248.6 LOAD: AVG 0.329248 MAX 0.365322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88248.6 LOAD: AVG 0.329248 MAX 0.365322 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88248.7 LOAD: AVG 0.329248 MAX 0.347016 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88248.7 LDB: =============== DONE WITH MIGRATION ================ 88248.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48204500 -685.49 202.063 -493.463 202.063 5.34171 118.944 -493.463 118.944 -472.561 GPRESSURE: 48204500 -482.358 -18.2534 -377.65 97.3123 -61.4829 4.76905 -159.8 162.01 -534.823 PRESSAVG: 48204500 55.0057 19.0295 -34.962 19.0295 -12.7269 -24.335 -34.962 -24.335 30.7337 GPRESSAVG: 48204500 55.2356 18.3888 -34.769 17.5433 -12.1463 -23.8817 -35.1458 -23.895 30.3422 TIMING: 48204500 CPU: 88249.5, 0.00933548/step Wall: 88249.5, 0.00933548/step, 4.65607 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48204500 1932.1539 10498.8484 6915.7529 88.2536 -81269.1664 371.1458 0.0000 0.0000 24486.4530 -36976.5588 311.1770 -61463.0119 -36789.2207 309.9835 -384.2365 -359.5547 351032.0735 24.3375 24.4771 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 -195.829 178.71 -123.129 178.71 -400.805 -300.683 -123.129 -300.683 18.6072 GPRESSURE: 48205000 -284.173 337.74 -151.652 106.208 -349.779 -411.371 -187.165 -410.999 32.9848 PRESSAVG: 48205000 75.6823 -15.0924 -61.7056 -15.0924 -45.6831 -17.2159 -61.7056 -17.2159 -4.56324 GPRESSAVG: 48205000 75.1315 -16.2495 -65.0381 -15.4691 -48.024 -17.1312 -63.0236 -17.0246 -5.30119 TIMING: 48205000 CPU: 88254.2, 0.00932861/step Wall: 88254.2, 0.00932861/step, 4.65135 hours remaining, 3950.851562 MB of memory 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 1887.7943 10588.8976 6913.7590 90.1038 -81157.8004 500.7816 0.0000 0.0000 24467.5645 -36708.8995 310.9370 -61176.4640 -36523.7251 311.0376 -192.6755 -200.3224 351176.9732 8.4787 7.2688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48205000 PRESSURE: 48205500 -204.885 229.995 -529.255 229.995 -305.786 54.864 -529.255 54.864 -437.586 GPRESSURE: 48205500 -368.103 59.9483 -457.263 119.239 -258.841 156.118 -385.972 124.134 -307.498 PRESSAVG: 48205500 -7.8316 -46.8683 3.26675 -46.8683 -17.7516 -22.7512 3.26675 -22.7512 10.4575 GPRESSAVG: 48205500 -7.58747 -48.6554 3.03578 -44.3868 -17.809 -22.5866 1.28932 -22.5879 10.4829 TIMING: 48205500 CPU: 88258.8, 0.00928792/step Wall: 88258.8, 0.00928792/step, 4.62977 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48205500 1894.7237 10407.1578 6906.8757 90.5654 -81051.0256 521.7687 0.0000 0.0000 24415.2271 -36814.7073 310.2719 -61229.9343 -36634.0599 311.5244 -316.0856 -311.4807 351191.0667 -5.0419 -4.9712 LDB: ============= START OF LOAD BALANCING ============== 88263.2 LDB: ============== END OF LOAD BALANCING =============== 88263.2 LDB: =============== DONE WITH MIGRATION ================ 88263.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88263.5 LDB: Largest compute 3084 load 0.043031 is 13.1% of average load 0.329265 LDB: Average compute 0.011216 is 3.4% of average load 0.329265 LDB: TIME 88263.5 LOAD: AVG 0.329265 MAX 0.35345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88263.5 LOAD: AVG 0.329265 MAX 0.35345 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88263.5 LOAD: AVG 0.329265 MAX 0.34715 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88263.6 LDB: =============== DONE WITH MIGRATION ================ 88263.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48206000 -291.55 69.051 -112.447 69.051 -523.384 -346.583 -112.447 -346.583 72.7777 GPRESSURE: 48206000 -353.145 46.6517 -270.784 75.0973 -334.855 -387.638 -52.7701 -338.372 7.22273 PRESSAVG: 48206000 -11.5604 14.6458 -7.79434 14.6458 -2.36064 -66.2453 -7.79434 -66.2453 -10.6524 GPRESSAVG: 48206000 -11.3272 16.5572 -7.59811 15.0737 -2.46636 -66.5046 -10.2979 -67.175 -8.67232 TIMING: 48206000 CPU: 88263.5, 0.00928731/step Wall: 88263.5, 0.00928731/step, 4.62818 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48206000 1936.8198 10562.5590 6888.1751 100.0430 -80951.1182 453.8757 0.0000 0.0000 24087.6910 -36921.9546 306.1095 -61009.6455 -36748.5850 310.2847 -247.3854 -226.9256 351750.3105 -8.1912 -7.4886 PRESSURE: 48206500 -160.996 -31.5497 -260.295 -31.5497 -100.778 -57.7949 -260.295 -57.7949 167.442 GPRESSURE: 48206500 -121.016 -134.048 -274.112 -65.9888 63.7061 -214.07 -353.628 88.4805 81.7524 PRESSAVG: 48206500 -20.6396 -1.98914 -66.0188 -1.98914 50.5288 -60.3811 -66.0188 -60.3811 30.66 GPRESSAVG: 48206500 -20.523 -1.02353 -66.2091 -1.06849 54.4772 -60.9454 -65.6749 -58.8051 28.782 TIMING: 48206500 CPU: 88268.1, 0.00927623/step Wall: 88268.1, 0.00927623/step, 4.62137 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48206500 1931.4865 10480.4172 6881.5715 82.5718 -81703.1401 794.0451 0.0000 0.0000 24825.1965 -36707.8514 315.4818 -61533.0479 -36510.4277 312.1213 -31.4439 8.1474 349412.6752 20.1831 20.9120 PRESSURE: 48207000 274.663 49.2792 -225.329 49.2792 95.167 -210.426 -225.329 -210.426 290.598 GPRESSURE: 48207000 297.618 95.8086 -107.46 316.721 84.9708 -251.888 -115.047 -30.2868 277.906 PRESSAVG: 48207000 -20.6364 -11.6244 -46.5659 -11.6244 -12.5699 -74.7603 -46.5659 -74.7603 -0.71649 GPRESSAVG: 48207000 -20.3931 -11.4726 -45.7573 -10.103 -13.5071 -75.2257 -47.4328 -76.8441 -0.366138 TIMING: 48207000 CPU: 88272.8, 0.00925407/step Wall: 88272.8, 0.00925407/step, 4.60904 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48207000 1944.5634 10385.3315 6867.3313 99.4796 -81698.0345 804.1992 0.0000 0.0000 24458.4513 -37138.6782 310.8212 -61597.1295 -36960.6228 310.5484 220.1428 220.1651 350091.4803 -11.3076 -11.4221 LDB: ============= START OF LOAD BALANCING ============== 88278 LDB: ============== END OF LOAD BALANCING =============== 88278 LDB: =============== DONE WITH MIGRATION ================ 88278 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88278.4 LDB: Largest compute 732 load 0.043513 is 13.2% of average load 0.329459 LDB: Average compute 0.011250 is 3.4% of average load 0.329459 LDB: TIME 88278.4 LOAD: AVG 0.329459 MAX 0.364884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88278.4 LOAD: AVG 0.329459 MAX 0.364884 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88278.4 LOAD: AVG 0.329459 MAX 0.346581 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88278.4 LDB: =============== DONE WITH MIGRATION ================ 88278.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48207500 724.033 84.2855 300.511 84.2855 136.422 171.523 300.511 171.523 715.493 GPRESSURE: 48207500 707.291 -111.732 239.317 -37.4507 177.661 152.372 456.611 63.9395 745.846 PRESSAVG: 48207500 -37.2536 18.8341 28.4109 18.8341 38.2278 16.9513 28.4109 16.9513 14.8679 GPRESSAVG: 48207500 -37.584 16.8945 28.9906 18.7245 39.4613 16.0547 30.2931 17.2356 15.6316 TIMING: 48207500 CPU: 88277.4, 0.00936051/step Wall: 88277.4, 0.00936051/step, 4.66076 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48207500 1905.6169 10429.6859 6930.4981 76.9519 -81503.9493 724.8886 0.0000 0.0000 24397.8254 -37038.4825 310.0507 -61436.3078 -36864.7181 309.8483 525.3159 543.5993 350193.3105 5.2807 5.8363 PRESSURE: 48208000 -584.464 -204.315 187.624 -204.315 -185.031 113.096 187.624 113.096 -153.598 GPRESSURE: 48208000 -546.249 -125.392 174.741 -16.363 -171.066 181.339 175.214 183.386 -138.497 PRESSAVG: 48208000 -56.9791 -10.8809 21.907 -10.8809 44.9696 -49.6698 21.907 -49.6698 -4.31688 GPRESSAVG: 48208000 -58.8939 -10.9116 22.1296 -10.7726 46.2637 -51.0101 21.9194 -47.8672 -3.65629 TIMING: 48208000 CPU: 88282.1, 0.00928629/step Wall: 88282.1, 0.00928629/step, 4.62251 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48208000 1872.1344 10469.6205 6839.5589 104.4995 -81305.5495 470.1571 0.0000 0.0000 24267.3483 -37282.2308 308.3926 -61549.5791 -37103.3842 310.2329 -307.6976 -285.2704 350627.6675 -5.4421 -5.4288 PRESSURE: 48208500 -124.876 26.3094 -236.234 26.3094 359.401 80.523 -236.234 80.523 -177.737 GPRESSURE: 48208500 -145.683 77.9007 -17.3269 -25.4668 356.204 77.8678 -354.636 41.3686 -115.159 PRESSAVG: 48208500 -56.0602 57.5605 -33.8754 57.5605 29.5471 29.7605 -33.8754 29.7605 12.2814 GPRESSAVG: 48208500 -57.3599 58.7708 -34.7171 57.6396 29.1716 28.6809 -33.6247 26.2307 13.7537 TIMING: 48208500 CPU: 88286.7, 0.00929843/step Wall: 88286.7, 0.00929843/step, 4.62726 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48208500 1965.3862 10439.2043 6897.8376 97.2319 -81734.1921 710.6553 0.0000 0.0000 24464.5039 -37159.3729 310.8981 -61623.8769 -36983.7393 309.2656 18.9297 31.7874 348870.0677 -4.7439 -4.8115 LDB: ============= START OF LOAD BALANCING ============== 88292.9 LDB: ============== END OF LOAD BALANCING =============== 88292.9 LDB: =============== DONE WITH MIGRATION ================ 88292.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88293.3 LDB: Largest compute 3083 load 0.047358 is 14.4% of average load 0.327829 LDB: Average compute 0.011222 is 3.4% of average load 0.327829 LDB: TIME 88293.3 LOAD: AVG 0.327829 MAX 0.354008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88293.3 LOAD: AVG 0.327829 MAX 0.354008 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88293.3 LOAD: AVG 0.327829 MAX 0.345593 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88293.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88293.3 PRESSURE: 48209000 -678.036 -86.1112 79.4789 -86.1112 -352.422 -17.9013 79.4789 -17.9013 -169.499 GPRESSURE: 48209000 -708.669 -185.159 90.7602 -135.432 -202.301 -70.3575 155.075 -12.2787 -181.406 PRESSAVG: 48209000 -108.238 43.1347 1.254 43.1347 78.8006 16.733 1.254 16.733 40.9499 GPRESSAVG: 48209000 -105.783 42.7944 2.51916 43.394 79.2159 18.0078 3.13417 14.9028 40.8553 TIMING: 48209000 CPU: 88291.4, 0.00933427/step Wall: 88291.4, 0.00933427/step, 4.6438 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48209000 1971.0226 10575.0749 6898.9370 100.2421 -81417.9945 495.7480 0.0000 0.0000 24576.8152 -36800.1546 312.3254 -61376.9698 -36623.1874 311.1991 -399.9858 -364.1255 350758.7767 3.8377 4.7629 PRESSURE: 48209500 -511.791 -308.182 55.619 -308.182 -133.07 -503.439 55.619 -503.439 -451.708 GPRESSURE: 48209500 -524.299 -42.97 22.9641 -263.663 -38.6464 -475.842 -34.5408 -495.587 -456.597 PRESSAVG: 48209500 -78.5165 20.8606 -6.99595 20.8606 52.2202 13.1497 -6.99595 13.1497 8.3412 GPRESSAVG: 48209500 -79.2047 19.5232 -8.57676 22.7008 52.6709 12.4479 -4.5971 13.2239 8.90166 TIMING: 48209500 CPU: 88296, 0.009272/step Wall: 88296, 0.009272/step, 4.61153 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48209500 1923.8542 10579.1482 6867.2035 93.0819 -81295.2084 449.6752 0.0000 0.0000 24462.4044 -36919.8410 310.8714 -61382.2454 -36738.1346 311.4339 -365.5227 -339.8473 349838.9601 -5.9850 -5.8774 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 5.98323 -344.909 -141.182 -344.909 -886.842 119.015 -141.182 119.015 -358.907 GPRESSURE: 48210000 9.26073 -218.067 -32.6532 -246.19 -910.651 70.7986 -209.221 195.757 -243.406 PRESSAVG: 48210000 -38.1683 -83.1191 -38.6267 -83.1191 41.2338 -36.2157 -38.6267 -36.2157 -18.2392 GPRESSAVG: 48210000 -37.0447 -83.488 -38.9464 -83.3178 41.2961 -37.0414 -37.9901 -34.5656 -17.548 TIMING: 48210000 CPU: 88300.8, 0.00948177/step Wall: 88300.8, 0.00948177/step, 4.71455 hours remaining, 3950.851562 MB of memory 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 1900.0649 10356.2455 6869.7660 95.2663 -81361.3809 546.9844 0.0000 0.0000 24516.5466 -37076.5073 311.5595 -61593.0538 -36893.9096 310.0549 -413.2554 -381.5986 350216.2012 -5.0579 -4.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48210000 PRESSURE: 48210500 93.0235 -56.5771 -111.787 -56.5771 -365.159 -270.403 -111.787 -270.403 -161.918 GPRESSURE: 48210500 113.619 -179.818 1.97075 -184.508 -388.833 -210.094 -1.67427 -319.479 -146.424 PRESSAVG: 48210500 -38.2803 3.16575 22.4241 3.16575 67.9447 -48.7224 22.4241 -48.7224 19.7691 GPRESSAVG: 48210500 -37.3517 5.67819 23.5307 2.66253 68.109 -47.9127 23.5543 -48.475 18.1807 TIMING: 48210500 CPU: 88305.4, 0.00932355/step Wall: 88305.4, 0.00932355/step, 4.63458 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48210500 1977.2939 10348.0385 6882.9116 85.8987 -81680.2428 841.1180 0.0000 0.0000 24435.3716 -37109.6105 310.5279 -61544.9821 -36936.5532 310.8932 -144.6843 -140.5457 349598.7923 16.4779 16.3127 LDB: ============= START OF LOAD BALANCING ============== 88307.9 LDB: ============== END OF LOAD BALANCING =============== 88307.9 LDB: =============== DONE WITH MIGRATION ================ 88307.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88308.3 LDB: Largest compute 1084 load 0.042881 is 13.0% of average load 0.329132 LDB: Average compute 0.011258 is 3.4% of average load 0.329132 LDB: TIME 88308.3 LOAD: AVG 0.329132 MAX 0.351063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88308.3 LOAD: AVG 0.329132 MAX 0.351063 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88308.3 LOAD: AVG 0.329132 MAX 0.346384 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88308.3 LDB: =============== DONE WITH MIGRATION ================ 88308.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48211000 -91.4534 75.9872 -173.705 75.9872 -75.932 776.987 -173.705 776.987 -126.267 GPRESSURE: 48211000 -75.9269 114.942 -92.3838 133.183 -46.0583 793.283 121.642 508.44 -55.8832 PRESSAVG: 48211000 -56.3931 5.78811 -62.1169 5.78811 0.195272 -56.4378 -62.1169 -56.4378 -26.0131 GPRESSAVG: 48211000 -57.7716 5.58855 -61.8939 4.5229 0.797439 -57.2719 -64.0986 -56.0609 -24.9145 TIMING: 48211000 CPU: 88310.1, 0.0092729/step Wall: 88310.1, 0.0092729/step, 4.60812 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48211000 1950.1063 10550.9137 6898.3034 88.2159 -81657.6984 659.8508 0.0000 0.0000 24421.1656 -37089.1428 310.3473 -61510.3083 -36919.0581 310.7183 -97.8841 -59.2895 349361.4348 -27.4036 -27.2962 PRESSURE: 48211500 196.274 217.469 46.2894 217.469 621.29 -259.045 46.2894 -259.045 312.795 GPRESSURE: 48211500 260.553 78.3086 12.3508 90.2266 610.881 -262.377 -62.7025 -288.562 311.787 PRESSAVG: 48211500 -7.05744 28.266 -57.8974 28.266 27.1659 -10.4843 -57.8974 -10.4843 5.09022 GPRESSAVG: 48211500 -7.00749 29.3759 -57.9365 27.1665 28.9527 -9.92225 -57.3172 -11.4021 4.54556 TIMING: 48211500 CPU: 88314.7, 0.00925952/step Wall: 88314.7, 0.00925952/step, 4.60018 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48211500 1856.6793 10501.3370 6875.9164 91.3489 -81671.5203 836.3838 0.0000 0.0000 24314.7855 -37195.0692 308.9955 -61509.8547 -37005.4955 309.8889 376.7861 394.4072 349873.5556 8.3996 8.8302 PRESSURE: 48212000 195.237 28.8133 14.764 28.8133 123.101 69.1509 14.764 69.1509 192.713 GPRESSURE: 48212000 307.555 70.5728 2.72858 341.435 119.465 231.773 -1.58503 104.988 39.4274 PRESSAVG: 48212000 -25.9386 38.7129 68.9622 38.7129 58.5388 -22.9906 68.9622 -22.9906 -15.4961 GPRESSAVG: 48212000 -25.7021 39.4114 70.6952 39.156 59.035 -24.7325 66.7406 -21.843 -17.0443 TIMING: 48212000 CPU: 88319.3, 0.00927182/step Wall: 88319.3, 0.00927182/step, 4.60501 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48212000 1855.0142 10388.7934 6913.7978 94.1099 -81368.5466 681.1829 0.0000 0.0000 24442.2950 -36993.3535 310.6159 -61435.6485 -36814.1754 311.2430 170.3504 155.4827 350392.2353 5.7014 5.4295 LDB: ============= START OF LOAD BALANCING ============== 88322.7 LDB: ============== END OF LOAD BALANCING =============== 88322.7 LDB: =============== DONE WITH MIGRATION ================ 88322.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88323.1 LDB: Largest compute 454 load 0.046370 is 14.1% of average load 0.329608 LDB: Average compute 0.011231 is 3.4% of average load 0.329608 LDB: TIME 88323.1 LOAD: AVG 0.329608 MAX 0.350333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88323.1 LOAD: AVG 0.329608 MAX 0.350333 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88323.1 LOAD: AVG 0.329608 MAX 0.347522 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88323.1 LDB: =============== DONE WITH MIGRATION ================ 88323.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48212500 -471.741 364.886 186.097 364.886 104.967 173.402 186.097 173.402 -323.043 GPRESSURE: 48212500 -303.636 326.26 130.498 356.479 8.4212 201.791 206.961 158.78 -290.924 PRESSAVG: 48212500 33.3732 41.5768 50.4233 41.5768 14.5475 6.40678 50.4233 6.40678 -4.20699 GPRESSAVG: 48212500 31.9043 43.4073 48.7486 41.355 15.3869 8.51909 50.0958 4.86223 -4.94094 TIMING: 48212500 CPU: 88324, 0.00926656/step Wall: 88324, 0.00926656/step, 4.60111 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48212500 1910.6971 10394.1909 6893.9202 84.0744 -81332.3292 592.6891 0.0000 0.0000 24711.5501 -36745.2075 314.0376 -61456.7576 -36569.7411 310.1505 -229.9391 -195.3794 349631.7698 14.5712 14.1168 PRESSURE: 48213000 85.9435 169.746 -251.279 169.746 -160.18 -224.298 -251.279 -224.298 23.191 GPRESSURE: 48213000 145.015 72.6803 -173.404 169.322 -99.0698 -225.483 -97.5703 -114.979 18.3103 PRESSAVG: 48213000 -22.6743 5.72697 -0.398358 5.72697 77.1339 9.05679 -0.398357 9.05679 -5.44215 GPRESSAVG: 48213000 -23.2418 4.96991 0.62517 5.96698 77.369 10.4333 0.330261 9.87388 -5.06838 TIMING: 48213000 CPU: 88328.6, 0.00923171/step Wall: 88328.6, 0.00923172/step, 4.58252 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48213000 1921.2070 10391.8605 6885.6433 87.8092 -81331.8198 737.9013 0.0000 0.0000 24532.2253 -36775.1733 311.7587 -61307.3985 -36601.5447 311.1596 -17.0153 21.4184 351700.2585 16.3392 16.3529 PRESSURE: 48213500 -79.5201 -176.956 128.453 -176.956 -651.301 -377.97 128.453 -377.97 -302.305 GPRESSURE: 48213500 -111.706 -244.637 218.927 -55.2603 -484.019 -386.566 42.252 -207.514 -352.752 PRESSAVG: 48213500 -32.6893 -49.9203 8.36665 -49.9203 79.8636 -4.33322 8.36665 -4.33322 -19.2673 GPRESSAVG: 48213500 -33.4753 -48.8675 9.90109 -48.6904 80.8184 -4.06184 8.18919 -5.15794 -20.8301 TIMING: 48213500 CPU: 88333.2, 0.00925369/step Wall: 88333.2, 0.00925369/step, 4.59214 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48213500 1953.4956 10489.2573 6929.1119 87.3169 -81341.8963 495.0927 0.0000 0.0000 24390.3518 -36997.2701 309.9558 -61387.6219 -36818.8411 310.6046 -344.3756 -316.1591 349465.4828 9.3023 8.8377 LDB: ============= START OF LOAD BALANCING ============== 88337.5 LDB: ============== END OF LOAD BALANCING =============== 88337.5 LDB: =============== DONE WITH MIGRATION ================ 88337.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88337.9 LDB: Largest compute 3084 load 0.046761 is 14.2% of average load 0.328628 LDB: Average compute 0.011269 is 3.4% of average load 0.328628 LDB: TIME 88337.9 LOAD: AVG 0.328628 MAX 0.353765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88337.9 LOAD: AVG 0.328628 MAX 0.353765 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88337.9 LOAD: AVG 0.328628 MAX 0.346027 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88337.9 LDB: =============== DONE WITH MIGRATION ================ 88337.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48214000 58.9376 -120.083 -176.839 -120.083 -43.5044 539.769 -176.839 539.769 521.781 GPRESSURE: 48214000 74.9237 -54.6648 -150.864 -146.274 154.847 411.787 -59.9778 587.757 389.35 PRESSAVG: 48214000 -12.0704 -13.3229 62.7466 -13.3229 32.084 -15.8608 62.7466 -15.8608 -3.19142 GPRESSAVG: 48214000 -12.7967 -13.8019 60.556 -10.6554 32.3924 -15.4264 63.6643 -16.2435 -2.71669 TIMING: 48214000 CPU: 88337.8, 0.00924326/step Wall: 88337.8, 0.00924326/step, 4.58569 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48214000 1884.7326 10568.5806 6884.8576 103.9159 -81134.2415 686.1304 0.0000 0.0000 24639.2273 -36366.7971 313.1185 -61006.0245 -36182.3400 312.4450 179.0714 206.3733 351084.0708 5.6074 5.6263 PRESSURE: 48214500 -57.5825 -39.1697 -289.702 -39.1697 -125.157 -281.704 -289.702 -281.704 -323.177 GPRESSURE: 48214500 99.4285 -67.8327 -382.611 20.1625 -120.517 -362.506 -113.563 -423.838 -364.951 PRESSAVG: 48214500 -58.0093 30.7631 28.0824 30.7631 29.9856 26.3091 28.0824 26.3091 -21.4644 GPRESSAVG: 48214500 -57.9445 30.7066 30.0085 29.234 29.7969 23.8303 27.1578 27.9698 -21.7858 TIMING: 48214500 CPU: 88342.5, 0.00928017/step Wall: 88342.5, 0.00928017/step, 4.60271 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48214500 1931.3750 10467.0420 6862.5516 86.5114 -81180.9425 498.2796 0.0000 0.0000 24458.5635 -36876.6194 310.8226 -61335.1829 -36693.1348 311.9604 -168.6389 -128.6797 350188.1134 -16.4960 -16.6445 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 354.305 239.986 219.53 239.986 139.724 8.00657 219.53 8.00657 -87.6431 GPRESSURE: 48215000 276.182 405.315 171.105 284.97 -20.2053 -44.7517 191.556 59.1211 213.789 PRESSAVG: 48215000 -19.0692 -19.2447 62.8262 -19.2447 5.54163 2.58581 62.8262 2.58581 -29.2319 GPRESSAVG: 48215000 -21.1265 -18.5306 63.5089 -18.7417 6.30654 2.73174 64.8618 3.09444 -28.0976 TIMING: 48215000 CPU: 88347.1, 0.00923571/step Wall: 88347.1, 0.00923571/step, 4.57937 hours remaining, 3950.851562 MB of memory 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 1946.0925 10539.0680 6979.8137 97.6366 -81319.2847 691.4142 0.0000 0.0000 24534.5198 -36530.7399 311.7879 -61065.2597 -36361.5965 312.1505 135.4618 156.5887 350672.8401 -14.2531 -14.3058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48215000 LDB: ============= START OF LOAD BALANCING ============== 88352.3 LDB: ============== END OF LOAD BALANCING =============== 88352.3 LDB: =============== DONE WITH MIGRATION ================ 88352.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88352.7 LDB: Largest compute 732 load 0.043596 is 13.3% of average load 0.328760 LDB: Average compute 0.011233 is 3.4% of average load 0.328760 LDB: TIME 88352.7 LOAD: AVG 0.32876 MAX 0.356171 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88352.7 LOAD: AVG 0.32876 MAX 0.356171 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88352.7 LOAD: AVG 0.32876 MAX 0.346546 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88352.7 LDB: =============== DONE WITH MIGRATION ================ 88352.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48215500 2.18383 179.221 -56.5134 179.221 54.4778 -291.972 -56.5134 -291.972 -66.8941 GPRESSURE: 48215500 -57.5394 140.339 -221.999 134.611 54.2523 -244.391 90.9141 -392.695 51.4235 PRESSAVG: 48215500 25.4074 -8.71861 94.1842 -8.71861 -19.7099 -21.5959 94.1842 -21.5959 12.9168 GPRESSAVG: 48215500 24.3864 -9.52578 93.5813 -11.9649 -18.0714 -22.3807 93.951 -22.0356 11.1031 TIMING: 48215500 CPU: 88351.8, 0.00931227/step Wall: 88351.8, 0.00931227/step, 4.61604 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48215500 1923.7883 10475.7394 6923.8427 87.8509 -81462.5251 773.8132 0.0000 0.0000 24486.5988 -36790.8919 311.1789 -61277.4907 -36608.2185 311.7871 -3.4108 16.0455 351197.3268 6.2048 5.8060 PRESSURE: 48216000 195.867 240.487 173.084 240.487 137.529 -212.212 173.084 -212.212 -69.1547 GPRESSURE: 48216000 238.144 257.29 99.6461 308.134 70.7319 -214.54 109.496 -243.459 5.11486 PRESSAVG: 48216000 -91.0359 -38.1583 5.98099 -38.1583 80.2149 -7.51782 5.98099 -7.51782 -21.2143 GPRESSAVG: 48216000 -88.8359 -36.8994 5.06488 -37.1628 79.1138 -7.82079 5.43199 -6.40958 -21.0639 TIMING: 48216000 CPU: 88356.3, 0.00919633/step Wall: 88356.3, 0.00919633/step, 4.55729 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48216000 1876.2437 10372.4986 6949.9841 87.0683 -81124.8076 602.2610 0.0000 0.0000 24349.0291 -36887.7228 309.4306 -61236.7519 -36711.1166 310.5866 88.0804 104.6636 351495.9969 -10.6785 -10.2620 PRESSURE: 48216500 552.231 97.3889 -119.5 97.3889 170.265 56.4217 -119.5 56.4217 -10.5658 GPRESSURE: 48216500 374.714 232.488 -98.7021 159.027 323.714 -19.72 -178.942 -218.055 56.5325 PRESSAVG: 48216500 1.05286 -40.0707 -0.522686 -40.0707 -2.50196 18.4497 -0.522686 18.4497 -6.49054 GPRESSAVG: 48216500 1.30264 -40.3261 -1.30694 -39.2699 -0.543205 18.0964 -0.303856 18.923 -7.8998 TIMING: 48216500 CPU: 88361, 0.00925698/step Wall: 88361, 0.00925698/step, 4.58606 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48216500 1847.9952 10381.7366 6889.8728 97.2843 -81518.0992 744.5145 0.0000 0.0000 24362.6733 -37194.0223 309.6040 -61556.6957 -37026.6847 310.4765 237.3103 251.6532 349086.3810 -2.6465 -2.3801 LDB: ============= START OF LOAD BALANCING ============== 88367.2 LDB: ============== END OF LOAD BALANCING =============== 88367.2 LDB: =============== DONE WITH MIGRATION ================ 88367.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88367.5 LDB: Largest compute 666 load 0.046685 is 14.2% of average load 0.327880 LDB: Average compute 0.011186 is 3.4% of average load 0.327880 LDB: TIME 88367.5 LOAD: AVG 0.32788 MAX 0.350965 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88367.5 LOAD: AVG 0.32788 MAX 0.350965 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88367.5 LOAD: AVG 0.32788 MAX 0.344204 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88367.5 LDB: =============== DONE WITH MIGRATION ================ 88367.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48217000 -9.62495 197.396 30.0338 197.396 -713.604 -29.5997 30.0338 -29.5997 -193.67 GPRESSURE: 48217000 -110.195 257.531 -155.213 31.0129 -615.999 124.219 200.06 -93.27 -179.431 PRESSAVG: 48217000 2.90385 -4.21733 22.5866 -4.21733 -12.9264 53.4742 22.5866 53.4742 9.90192 GPRESSAVG: 48217000 3.20062 -1.46801 21.5082 -5.87905 -13.2419 52.8561 22.6226 53.3176 11.9667 TIMING: 48217000 CPU: 88365.6, 0.00931032/step Wall: 88365.6, 0.00931032/step, 4.61119 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48217000 1907.4220 10409.1105 6866.0545 103.1370 -81298.6713 558.3402 0.0000 0.0000 24416.2835 -37038.3236 310.2853 -61454.6071 -36859.8131 309.4810 -305.6329 -301.8751 351350.2758 -0.0402 0.6418 PRESSURE: 48217500 158.116 167.61 0.413158 167.61 487.862 -391.53 0.413157 -391.53 583.203 GPRESSURE: 48217500 289.462 170.428 -32.7289 396.865 424.386 -329.943 39.3002 -445.87 536.24 PRESSAVG: 48217500 -1.90347 27.6623 28.4417 27.6623 17.8124 -12.6457 28.4417 -12.6457 -2.91472 GPRESSAVG: 48217500 -2.83307 27.5562 27.9464 29.0098 17.8451 -11.2613 28.6393 -14.0306 -4.78183 TIMING: 48217500 CPU: 88370.2, 0.0092313/step Wall: 88370.2, 0.0092313/step, 4.57078 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48217500 1914.0972 10465.8651 6899.4318 96.1788 -81570.1172 808.9667 0.0000 0.0000 24416.2692 -36969.3085 310.2851 -61385.5776 -36792.4353 310.8696 409.7274 416.6958 349916.9663 4.3314 3.4101 PRESSURE: 48218000 -134.268 -15.6283 291.426 -15.6283 23.117 37.3665 291.426 37.3665 -169.423 GPRESSURE: 48218000 44.5533 -47.2214 233.328 -251.924 22.9491 94.1468 87.1134 102.155 -311.957 PRESSAVG: 48218000 -65.1434 -16.5831 0.360448 -16.5831 46.1119 -19.7075 0.360448 -19.7075 -5.42262 GPRESSAVG: 48218000 -66.2058 -14.2111 -0.565021 -16.8245 45.8158 -18.5277 -0.411159 -18.8616 -5.96821 TIMING: 48218000 CPU: 88374.8, 0.00919751/step Wall: 88374.8, 0.00919751/step, 4.55277 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48218000 1889.1588 10605.0370 6891.7857 83.8206 -81520.7655 626.4270 0.0000 0.0000 24350.1492 -37074.3872 309.4449 -61424.5364 -36900.0205 309.6057 -93.5245 -81.4847 350942.8704 -8.1514 -8.7861 PRESSURE: 48218500 -100.678 205.974 -494.037 205.974 -394.271 -38.611 -494.037 -38.611 -501.018 GPRESSURE: 48218500 -19.11 317.727 -462.014 226.035 -407.61 -106.918 -416.268 -137.631 -463.569 PRESSAVG: 48218500 -54.5458 -11.7655 -5.93229 -11.7655 98.4007 -5.90393 -5.93229 -5.90393 -4.52038 GPRESSAVG: 48218500 -56.0485 -11.4973 -4.41892 -13.2326 96.9671 -5.48658 -7.88202 -6.50528 -3.62329 TIMING: 48218500 CPU: 88379.5, 0.00929106/step Wall: 88379.5, 0.00929106/step, 4.59779 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48218500 1906.9748 10461.1789 6895.0765 89.7682 -81292.5418 425.6891 0.0000 0.0000 24416.4435 -37097.4107 310.2873 -61513.8543 -36911.2835 310.2989 -331.9892 -296.7631 350700.6509 13.1115 12.4318 LDB: ============= START OF LOAD BALANCING ============== 88382 LDB: ============== END OF LOAD BALANCING =============== 88382 LDB: =============== DONE WITH MIGRATION ================ 88382 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88382.3 LDB: Largest compute 732 load 0.043200 is 13.1% of average load 0.328909 LDB: Average compute 0.011224 is 3.4% of average load 0.328909 LDB: TIME 88382.3 LOAD: AVG 0.328909 MAX 0.358975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88382.3 LOAD: AVG 0.328909 MAX 0.358975 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88382.3 LOAD: AVG 0.328909 MAX 0.34664 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88382.3 LDB: =============== DONE WITH MIGRATION ================ 88382.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48219000 482.527 49.6925 196.664 49.6925 -268.963 226.302 196.664 226.302 279.554 GPRESSURE: 48219000 455.018 89.9298 232.029 223.557 -96.2069 70.8521 254.159 165.317 265.132 PRESSAVG: 48219000 -85.532 -14.02 -55.385 -14.02 36.6797 -74.6827 -55.385 -74.6827 11.0707 GPRESSAVG: 48219000 -86.068 -14.113 -56.1293 -15.2366 37.2973 -74.6661 -54.3705 -75.5525 11.9438 TIMING: 48219000 CPU: 88384.1, 0.00929876/step Wall: 88384.1, 0.00929876/step, 4.6003 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48219000 1906.3547 10337.3461 6950.5523 98.8566 -81768.9360 836.4188 0.0000 0.0000 24419.5041 -37219.9034 310.3262 -61639.4075 -37032.7702 309.5220 164.3726 207.9809 349292.1596 -12.5939 -12.2756 PRESSURE: 48219500 405.641 52.471 230.723 52.471 565.006 50.0201 230.723 50.0201 183.202 GPRESSURE: 48219500 311.201 8.19449 4.72201 -33.7664 596.494 18.2335 306.107 76.9232 319.079 PRESSAVG: 48219500 -13.5123 27.2294 5.22638 27.2294 37.5451 15.8058 5.22638 15.8058 -9.72328 GPRESSAVG: 48219500 -14.1854 28.1449 2.66109 26.4991 35.4938 15.4049 6.3436 15.3894 -8.9202 TIMING: 48219500 CPU: 88388.8, 0.00927144/step Wall: 88388.8, 0.00927144/step, 4.5855 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48219500 1885.6499 10536.8363 6871.3785 86.8032 -81235.9171 541.8395 0.0000 0.0000 24124.4342 -37188.9756 306.5764 -61313.4098 -37010.6761 309.2338 384.6164 408.9244 350191.1668 4.7698 4.1294 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 -256.958 -144.484 14.8451 -144.484 174.344 -239.692 14.8451 -239.692 -129.693 GPRESSURE: 48220000 -291.231 54.3557 28.5293 -193.896 162.993 -304.353 -29.5974 -150.628 -47.5493 PRESSAVG: 48220000 -65.1999 -39.9381 -25.4041 -39.9381 69.953 -65.8125 -25.4041 -65.8125 19.936 GPRESSAVG: 48220000 -65.5774 -40.278 -23.6772 -40.3937 72.1447 -67.5038 -24.9625 -66.4213 20.4234 TIMING: 48220000 CPU: 88393.4, 0.00929344/step Wall: 88393.4, 0.00929344/step, 4.59509 hours remaining, 3950.851562 MB of memory 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 1913.1670 10532.9719 6899.4055 84.8231 -81396.3624 429.7828 0.0000 0.0000 24344.3337 -37191.8784 309.3710 -61536.2121 -37023.8877 309.5894 -70.7687 -58.5956 349375.2009 8.2297 8.9969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48220000 LDB: ============= START OF LOAD BALANCING ============== 88396.8 LDB: ============== END OF LOAD BALANCING =============== 88396.8 LDB: =============== DONE WITH MIGRATION ================ 88396.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88397.2 LDB: Largest compute 732 load 0.043968 is 13.4% of average load 0.328505 LDB: Average compute 0.011259 is 3.4% of average load 0.328505 LDB: TIME 88397.2 LOAD: AVG 0.328505 MAX 0.348434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88397.2 LOAD: AVG 0.328505 MAX 0.348434 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88397.2 LOAD: AVG 0.328505 MAX 0.346288 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88397.2 LDB: =============== DONE WITH MIGRATION ================ 88397.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48220500 -377.466 18.0408 -364.332 18.0408 -214.467 17.2039 -364.332 17.2039 -143.648 GPRESSURE: 48220500 -434.8 20.6499 -218.849 -48.6959 -136.238 101.094 -330.405 -19.4708 -166.785 PRESSAVG: 48220500 -64.4097 -3.20944 -80.0275 -3.20944 33.729 -12.0475 -80.0275 -12.0475 15.9618 GPRESSAVG: 48220500 -65.1385 -3.31489 -79.7154 -1.17312 33.7047 -12.5172 -81.1035 -11.2612 18.327 TIMING: 48220500 CPU: 88398.1, 0.00929137/step Wall: 88398.1, 0.00929137/step, 4.59277 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48220500 1857.3651 10473.3580 6910.9652 83.6932 -81670.1393 466.5536 0.0000 0.0000 24089.9599 -37788.2444 306.1383 -61878.2042 -37602.4515 309.1751 -245.1938 -245.9411 350850.5178 -4.9063 -4.3689 PRESSURE: 48221000 -9.9408 320.626 307.173 320.626 -149.706 142.653 307.173 142.653 258.076 GPRESSURE: 48221000 -32.9974 297.636 329.807 135.832 -79.0276 252.27 368.378 0.4456 235.074 PRESSAVG: 48221000 -10.9663 -52.0105 31.3171 -52.0105 -2.57378 -56.039 31.3171 -56.039 10.2116 GPRESSAVG: 48221000 -9.45476 -51.5157 30.3827 -52.0579 -2.5648 -55.0562 30.0809 -57.4127 10.0188 TIMING: 48221000 CPU: 88402.7, 0.00923722/step Wall: 88402.7, 0.00923722/step, 4.56473 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48221000 1891.1435 10444.3655 6893.3817 80.8981 -82011.3100 777.8926 0.0000 0.0000 24380.1416 -37543.4870 309.8260 -61923.6286 -37368.9755 307.6416 32.8098 41.0164 348943.0874 -1.1095 -0.6669 PRESSURE: 48221500 -327.116 14.4454 -172.563 14.4454 177.035 -136.176 -172.563 -136.176 -254.907 GPRESSURE: 48221500 -374.619 -87.8321 -131.978 163.795 224.35 -262.686 -179.23 -39.5094 -217.29 PRESSAVG: 48221500 30.998 -55.1038 49.8722 -55.1038 -16.7296 -10.2261 49.8722 -10.2261 17.2508 GPRESSAVG: 48221500 30.5772 -54.9909 48.5648 -57.2955 -17.1683 -10.766 49.3498 -12.1964 19.4392 TIMING: 48221500 CPU: 88407.3, 0.00927248/step Wall: 88407.3, 0.00927248/step, 4.58086 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48221500 1931.3656 10482.3448 6887.1233 101.1316 -81625.3648 672.6708 0.0000 0.0000 24339.5901 -37211.1386 309.3107 -61550.7287 -37027.1643 308.5056 -134.9960 -122.5194 351899.0254 10.5064 10.9494 LDB: ============= START OF LOAD BALANCING ============== 88411.6 LDB: ============== END OF LOAD BALANCING =============== 88411.6 LDB: =============== DONE WITH MIGRATION ================ 88411.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88412 LDB: Largest compute 732 load 0.047525 is 14.5% of average load 0.328637 LDB: Average compute 0.011215 is 3.4% of average load 0.328637 LDB: TIME 88412 LOAD: AVG 0.328637 MAX 0.348428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88412 LOAD: AVG 0.328637 MAX 0.348428 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88412 LOAD: AVG 0.328637 MAX 0.346071 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88412 LDB: =============== DONE WITH MIGRATION ================ 88412 Info: useSync: 1 useProxySync: 0 PRESSURE: 48222000 51.2192 100.566 161.758 100.566 262.869 -292.231 161.758 -292.231 -105.717 GPRESSURE: 48222000 24.9638 226.104 177.07 177.811 368.002 -347.565 49.5099 -183.908 -110.321 PRESSAVG: 48222000 5.13162 -8.78999 19.3627 -8.78999 18.8033 -21.4582 19.3627 -21.4582 12.5294 GPRESSAVG: 48222000 3.64583 -9.06631 19.5567 -8.0668 18.666 -23.9623 19.5604 -17.3648 13.1382 TIMING: 48222000 CPU: 88412, 0.00930035/step Wall: 88412, 0.00930035/step, 4.59334 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48222000 1939.4131 10545.2135 6892.0074 96.5462 -81453.6276 595.0958 0.0000 0.0000 24169.1556 -37216.1960 307.1448 -61385.3516 -37038.5846 309.3923 69.4570 94.2150 351029.6422 12.1548 11.8167 PRESSURE: 48222500 398.375 -310.29 -13.4323 -310.29 490.345 295.536 -13.4323 295.536 147.36 GPRESSURE: 48222500 363.542 -424.447 -91.9774 -62.8678 512.018 253.895 90.3423 185.432 314.676 PRESSAVG: 48222500 -25.3082 -8.37583 7.39204 -8.37583 20.8551 -30.8522 7.39204 -30.8522 32.0927 GPRESSAVG: 48222500 -25.8558 -9.8058 7.04812 -8.93929 21.3956 -30.4872 6.49244 -30.1498 31.8657 TIMING: 48222500 CPU: 88416.6, 0.00925971/step Wall: 88416.6, 0.00925971/step, 4.57198 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48222500 1849.5811 10513.9020 6911.5193 88.3433 -81603.1498 629.5889 0.0000 0.0000 24304.6234 -37305.5918 308.8663 -61610.2152 -37128.2186 309.3732 345.3602 396.7451 350173.0252 9.2132 9.1351 PRESSURE: 48223000 -248.176 -196.454 -37.4714 -196.454 -0.204362 -125.822 -37.4714 -125.822 199.811 GPRESSURE: 48223000 -300.096 -149.961 -15.3084 -422.877 120.921 -207.282 85.5072 146.458 72.0808 PRESSAVG: 48223000 -32.4016 45.7157 -17.9352 45.7157 73.4555 15.3347 -17.9352 15.3347 7.15728 GPRESSAVG: 48223000 -31.1025 43.6647 -18.8111 42.4739 74.9755 17.1608 -18.334 16.9312 5.35571 TIMING: 48223000 CPU: 88421.2, 0.00926193/step Wall: 88421.2, 0.00926193/step, 4.57179 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48223000 1864.9134 10382.4274 6901.9378 87.9067 -81430.4061 654.2388 0.0000 0.0000 24317.1914 -37221.7907 309.0260 -61538.9821 -37044.6590 308.9472 -16.1898 -35.6979 349487.9078 16.0704 16.4096 LDB: ============= START OF LOAD BALANCING ============== 88426.5 LDB: ============== END OF LOAD BALANCING =============== 88426.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88426.5 LDB: ============= START OF LOAD BALANCING ============== 88426.9 LDB: Largest compute 3084 load 0.044966 is 13.6% of average load 0.329683 LDB: Average compute 0.011231 is 3.4% of average load 0.329683 LDB: TIME 88426.9 LOAD: AVG 0.329683 MAX 0.357886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88426.9 LOAD: AVG 0.329683 MAX 0.357886 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88426.9 LOAD: AVG 0.329683 MAX 0.347501 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88426.9 LDB: =============== DONE WITH MIGRATION ================ 88426.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48223500 247.947 103.678 60.324 103.678 166.966 60.0715 60.324 60.0715 124.84 GPRESSURE: 48223500 308.623 156.212 150.392 137.39 142.699 89.3174 134.602 -69.3871 93.089 PRESSAVG: 48223500 -15.1625 17.2533 31.653 17.2533 53.3246 6.51665 31.653 6.51665 14.4823 GPRESSAVG: 48223500 -16.1273 17.0247 33.7977 17.0575 52.1008 6.05561 31.2579 5.89974 14.7682 TIMING: 48223500 CPU: 88425.9, 0.00938175/step Wall: 88425.9, 0.00938175/step, 4.62963 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48223500 1898.5937 10510.3586 6896.4625 86.4545 -81292.6673 524.6100 0.0000 0.0000 24470.3007 -36905.8872 310.9718 -61376.1879 -36740.5299 309.3319 179.9179 181.4703 349072.8577 17.5482 16.9139 PRESSURE: 48224000 158.042 -238.533 109.308 -238.533 552.538 424.035 109.308 424.035 -232.844 GPRESSURE: 48224000 132.819 -400.287 127.708 -265.117 584.505 386.955 387.56 300.708 -161.768 PRESSAVG: 48224000 -50.2225 47.6365 35.5085 47.6365 64.4216 18.2555 35.5085 18.2555 -11.2398 GPRESSAVG: 48224000 -48.0767 45.8244 36.566 46.8694 64.3644 18.8057 35.1306 21.4681 -10.6715 TIMING: 48224000 CPU: 88430.6, 0.00929914/step Wall: 88430.6, 0.00929914/step, 4.58758 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48224000 1932.2898 10368.3729 6890.4189 91.6795 -81494.0456 683.0841 0.0000 0.0000 24584.3328 -36943.8676 312.4209 -61528.2004 -36772.0768 312.0036 159.2455 185.1854 348515.3947 0.9864 1.8720 PRESSURE: 48224500 -1.71029 -257.503 -30.8009 -257.503 198.896 -125.527 -30.8009 -125.527 477.751 GPRESSURE: 48224500 -10.4389 -352.082 12.2855 -313.384 381.735 -261.512 -166.852 -252.265 318.351 PRESSAVG: 48224500 12.6498 20.5048 94.6635 20.5048 16.7371 -14.6058 94.6635 -14.6058 6.06412 GPRESSAVG: 48224500 12.1301 20.7087 94.145 22.314 17.5238 -15.2071 93.5085 -15.9236 5.80528 TIMING: 48224500 CPU: 88435.2, 0.00932782/step Wall: 88435.2, 0.00932782/step, 4.60043 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48224500 1918.0192 10382.0202 6872.7853 96.8016 -81546.9583 615.0672 0.0000 0.0000 24514.3745 -37147.8903 311.5319 -61662.2648 -36965.3408 310.5773 224.9789 229.8822 348727.2559 11.8170 11.8198 LDB: ============= START OF LOAD BALANCING ============== 88441.4 LDB: ============== END OF LOAD BALANCING =============== 88441.4 LDB: =============== DONE WITH MIGRATION ================ 88441.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88441.8 LDB: Largest compute 454 load 0.043268 is 13.1% of average load 0.330367 LDB: Average compute 0.011231 is 3.4% of average load 0.330367 LDB: TIME 88441.8 LOAD: AVG 0.330367 MAX 0.355509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88441.8 LOAD: AVG 0.330367 MAX 0.355509 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88441.8 LOAD: AVG 0.330367 MAX 0.34801 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88441.8 LDB: =============== DONE WITH MIGRATION ================ 88441.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48225000 WRITING COORDINATES TO RESTART FILE AT STEP 48225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48225000 287.443 140.011 -66.723 140.011 293.299 -141.949 -66.723 -141.949 279.335 GPRESSURE: 48225000 313.081 -17.7455 32.38 89.9921 366.116 -224.666 -143.726 29.4011 178.127 PRESSAVG: 48225000 -25.6213 -43.0079 -24.5257 -43.0079 49.4683 4.331 -24.5257 4.331 -11.2908 GPRESSAVG: 48225000 -25.148 -42.4861 -22.7925 -44.333 48.831 4.41355 -23.936 2.83954 -11.2441 TIMING: 48225000 CPU: 88439.9, 0.00936884/step Wall: 88439.9, 0.00936884/step, 4.61936 hours remaining, 3950.851562 MB of memory 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 1850.2140 10408.5545 6879.6241 88.8505 -81449.2404 578.1636 0.0000 0.0000 24243.4193 -37400.4143 308.0885 -61643.8336 -37217.3461 309.3710 286.6921 285.7745 350196.6846 4.1854 4.1463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48225000 PRESSURE: 48225500 93.2766 106.477 -68.5549 106.477 220.226 -52.5526 -68.5549 -52.5526 744.843 GPRESSURE: 48225500 114.433 107.712 -61.7238 154.962 386.987 -8.07166 -157.456 -2.22728 658.213 PRESSAVG: 48225500 -54.9912 -13.1921 26.8267 -13.1921 50.4046 -48.5102 26.8267 -48.5102 7.51424 GPRESSAVG: 48225500 -56.1444 -12.9935 25.4326 -11.1547 52.6882 -48.7254 26.191 -49.4384 5.9302 TIMING: 48225500 CPU: 88444.6, 0.00929714/step Wall: 88444.6, 0.00929714/step, 4.58272 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48225500 1879.4832 10473.4035 6929.4847 90.9560 -81485.3921 823.2396 0.0000 0.0000 24444.3530 -36844.4721 310.6420 -61288.8251 -36664.2004 310.3004 352.7819 386.5445 349410.8423 0.9759 0.8247 PRESSURE: 48226000 -56.3791 -143.744 -155.821 -143.744 125.78 -265.383 -155.821 -265.383 -787.757 GPRESSURE: 48226000 -172.151 -58.397 -100.086 -175.968 67.617 -414.568 49.7717 -361.469 -602.139 PRESSAVG: 48226000 13.3951 -33.7531 14.6436 -33.7531 -19.9018 -4.64606 14.6436 -4.64606 -7.10361 GPRESSAVG: 48226000 14.1091 -31.6088 13.5982 -34.4877 -19.2387 -5.39384 14.627 -4.43607 -7.2338 TIMING: 48226000 CPU: 88449.2, 0.00934978/step Wall: 88449.2, 0.00934978/step, 4.60737 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48226000 1923.8842 10432.9379 6991.5364 88.1151 -81406.1532 678.2059 0.0000 0.0000 24413.5941 -36877.8796 310.2511 -61291.4737 -36700.1655 311.1729 -239.4518 -235.5575 350532.6940 -4.5368 -4.1211 PRESSURE: 48226500 115.281 -182.211 -336.884 -182.211 -23.4731 -44.0531 -336.884 -44.0531 149.953 GPRESSURE: 48226500 88.0648 -91.2983 -240.723 1.45997 -5.83028 -111.409 -394.132 37.9791 285.781 PRESSAVG: 48226500 -20.9558 -61.519 -17.4349 -61.519 -10.9391 -29.2238 -17.4349 -29.2238 -13.4439 GPRESSAVG: 48226500 -22.081 -61.4358 -18.3617 -59.3093 -10.9374 -27.9223 -17.9845 -28.9248 -11.6285 TIMING: 48226500 CPU: 88453.9, 0.00927718/step Wall: 88453.9, 0.00927718/step, 4.5703 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48226500 1925.3859 10429.7495 6833.7293 89.5108 -81364.4177 724.9451 0.0000 0.0000 24615.1153 -36745.9818 312.8121 -61361.0971 -36562.8538 310.4747 80.5870 122.6719 350857.0256 -15.1129 -14.8823 LDB: ============= START OF LOAD BALANCING ============== 88456.3 LDB: ============== END OF LOAD BALANCING =============== 88456.3 LDB: =============== DONE WITH MIGRATION ================ 88456.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88456.7 LDB: Largest compute 1184 load 0.043175 is 13.1% of average load 0.329825 LDB: Average compute 0.011198 is 3.4% of average load 0.329825 LDB: TIME 88456.7 LOAD: AVG 0.329825 MAX 0.35538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88456.7 LOAD: AVG 0.329825 MAX 0.35538 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88456.7 LOAD: AVG 0.329825 MAX 0.347723 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88456.7 LDB: =============== DONE WITH MIGRATION ================ 88456.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48227000 338.053 -94.2277 -143.021 -94.2277 144.282 -33.5841 -143.021 -33.5841 -30.9372 GPRESSURE: 48227000 530.879 -166.539 -100.505 -189.051 49.7203 29.9698 -125.069 -101.494 -65.5198 PRESSAVG: 48227000 -24.9629 -20.79 63.5121 -20.79 27.3849 -10.3313 63.5121 -10.3313 -6.40271 GPRESSAVG: 48227000 -24.2699 -21.4751 64.6682 -22.808 26.1436 -10.5434 62.256 -8.9939 -6.90532 TIMING: 48227000 CPU: 88458.6, 0.00936659/step Wall: 88458.6, 0.00936659/step, 4.61304 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48227000 1847.2725 10453.3061 6855.8843 89.4490 -81246.1388 529.4329 0.0000 0.0000 24471.6551 -36999.1388 310.9890 -61470.7939 -36828.0988 310.5021 150.4660 171.6930 351410.8575 -1.3269 -1.6772 PRESSURE: 48227500 -607.005 325.571 -17.2539 325.571 -749.733 -43.2613 -17.2539 -43.2613 110.833 GPRESSURE: 48227500 -619.589 174.632 61.6864 282.505 -596.712 -107.122 -128.315 140.53 43.6716 PRESSAVG: 48227500 19.3028 -33.2069 49.3191 -33.2069 -32.6446 -38.9104 49.3191 -38.9104 9.21155 GPRESSAVG: 48227500 18.0493 -32.9533 47.0846 -33.7479 -30.3625 -38.2057 50.784 -39.3014 9.44446 TIMING: 48227500 CPU: 88463.2, 0.00931976/step Wall: 88463.2, 0.00931976/step, 4.58869 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48227500 1910.0556 10340.0581 6893.7937 95.7025 -81327.0742 525.6739 0.0000 0.0000 24301.2589 -37260.5316 308.8236 -61561.7904 -37078.6975 310.1015 -415.3018 -390.8764 350682.4441 -1.3768 -0.9563 PRESSURE: 48228000 -153.27 262.803 134.947 262.803 -434.36 -452.862 134.947 -452.862 -251.021 GPRESSURE: 48228000 -90.3708 217.507 65.5234 67.8117 -459.456 -230.416 186.662 -550.716 -231.363 PRESSAVG: 48228000 46.2268 -33.7976 2.57637 -33.7976 -1.17362 -17.6809 2.57637 -17.6809 10.8093 GPRESSAVG: 48228000 47.8893 -33.2449 4.33806 -32.9731 -0.668092 -16.7103 1.13337 -16.4464 10.856 TIMING: 48228000 CPU: 88467.9, 0.00931224/step Wall: 88467.9, 0.00931224/step, 4.58369 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48228000 1883.0225 10518.7149 6884.0344 100.2732 -81082.4179 367.1979 0.0000 0.0000 24316.0558 -37013.1192 309.0116 -61329.1750 -36836.3202 310.4083 -279.5503 -260.3965 352290.5950 18.6208 19.3591 LDB: ============= START OF LOAD BALANCING ============== 88471.3 LDB: ============== END OF LOAD BALANCING =============== 88471.3 LDB: =============== DONE WITH MIGRATION ================ 88471.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88471.7 LDB: Largest compute 732 load 0.044196 is 13.5% of average load 0.327989 LDB: Average compute 0.011200 is 3.4% of average load 0.327989 LDB: TIME 88471.7 LOAD: AVG 0.327989 MAX 0.364792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88471.7 LOAD: AVG 0.327989 MAX 0.364792 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88471.7 LOAD: AVG 0.327989 MAX 0.345798 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88471.7 LDB: =============== DONE WITH MIGRATION ================ 88471.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48228500 -519.22 107.424 36.9231 107.424 65.4669 273.977 36.9231 273.977 409.614 GPRESSURE: 48228500 -381.878 268.844 47.9135 -1.26241 -22.8663 198.094 134.612 187.93 462.863 PRESSAVG: 48228500 54.955 3.22535 36.2231 3.22535 -20.4385 -20.4525 36.2231 -20.4525 -13.7403 GPRESSAVG: 48228500 54.0809 3.90666 36.5907 3.46424 -18.6947 -20.9491 37.159 -21.5353 -11.9057 TIMING: 48228500 CPU: 88472.6, 0.00932997/step Wall: 88472.6, 0.00932997/step, 4.59112 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48228500 1933.5060 10377.2209 6964.8463 101.8845 -81586.6227 738.0244 0.0000 0.0000 24634.9230 -36836.2176 313.0638 -61471.1406 -36655.3084 311.0464 -14.7128 19.3731 350851.1919 6.9254 7.8269 PRESSURE: 48229000 -266.022 -148.386 -422.513 -148.386 85.1441 -219.438 -422.513 -219.438 -99.9485 GPRESSURE: 48229000 -272.425 -276.246 -338.825 69.7157 232.163 -263.86 -167.662 96.9096 -212.843 PRESSAVG: 48229000 11.001 -10.2553 35.0292 -10.2553 13.7762 19.4201 35.0292 19.4201 5.06086 GPRESSAVG: 48229000 9.76452 -9.32186 34.2823 -11.5813 13.6983 17.0179 35.4321 19.6458 3.97752 TIMING: 48229000 CPU: 88477.2, 0.00922321/step Wall: 88477.2, 0.00922321/step, 4.53731 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48229000 1909.7745 10560.4685 6923.1116 94.8019 -81586.9250 764.4533 0.0000 0.0000 24200.3783 -37133.9368 307.5416 -61334.3152 -36955.6400 310.1113 -93.6090 -84.3682 350795.1058 9.9460 9.1468 PRESSURE: 48229500 -227.601 116.071 276.396 116.071 184.933 -72.2697 276.396 -72.2697 -461.292 GPRESSURE: 48229500 -138.824 171.503 246.138 171.176 132.607 -135.636 212.576 -90.683 -405.801 PRESSAVG: 48229500 38.3661 -32.9332 37.0543 -32.9332 14.9877 -24.5805 37.0543 -24.5805 -4.34746 GPRESSAVG: 48229500 38.1255 -32.8655 36.4124 -33.1601 13.9022 -22.6732 36.3963 -26.1345 -4.81248 TIMING: 48229500 CPU: 88481.8, 0.00927692/step Wall: 88481.8, 0.00927692/step, 4.56244 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48229500 1932.8830 10470.0890 6842.2596 84.6245 -81853.3114 726.8459 0.0000 0.0000 24570.8249 -37225.7845 312.2492 -61796.6094 -37042.6511 309.9026 -167.9868 -137.3395 350178.8664 16.3354 15.7384 LDB: ============= START OF LOAD BALANCING ============== 88486.1 LDB: ============== END OF LOAD BALANCING =============== 88486.1 LDB: =============== DONE WITH MIGRATION ================ 88486.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88486.5 LDB: Largest compute 454 load 0.043008 is 13.0% of average load 0.329724 LDB: Average compute 0.011243 is 3.4% of average load 0.329724 LDB: TIME 88486.5 LOAD: AVG 0.329724 MAX 0.352714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88486.5 LOAD: AVG 0.329724 MAX 0.352714 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88486.5 LOAD: AVG 0.329724 MAX 0.346552 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88486.5 LDB: =============== DONE WITH MIGRATION ================ 88486.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48230000 -325.288 76.6861 116.452 76.6861 -584.42 -312.439 116.452 -312.439 -482.663 GPRESSURE: 48230000 -310.666 29.2251 102.123 103.122 -514.663 -305.777 -39.4963 -467.815 -472.751 PRESSAVG: 48230000 4.05722 -49.3249 71.0182 -49.3249 49.984 -30.7755 71.0182 -30.7755 10.8963 GPRESSAVG: 48230000 3.17273 -48.3133 71.3917 -50.8748 50.0471 -30.8565 71.6556 -31.3575 9.57814 TIMING: 48230000 CPU: 88486.5, 0.00933627/step Wall: 88486.5, 0.00933627/step, 4.59033 hours remaining, 3950.851562 MB of memory 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 1928.1756 10498.6660 6862.8374 81.6145 -81369.8687 477.0976 0.0000 0.0000 24368.1686 -37153.3090 309.6739 -61521.4776 -36979.6552 310.9554 -464.1235 -432.6934 350786.6566 21.6459 20.9327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48230000 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: 48230500 -28.2843 51.0988 -51.4691 51.0988 -10.7727 70.2187 -51.4691 70.2187 -280.27 GPRESSURE: 48230500 -14.0038 86.3843 -27.9391 191.958 18.6978 -13.735 32.2301 73.7057 -341.266 PRESSAVG: 48230500 5.34292 -17.613 42.3943 -17.613 -19.9615 55.5511 42.3943 55.5511 33.2052 GPRESSAVG: 48230500 6.06925 -18.452 44.4675 -15.7587 -18.6186 53.8159 41.5755 55.3279 32.5005 TIMING: 48230500 CPU: 88491.1, 0.00932273/step Wall: 88491.1, 0.00932273/step, 4.58238 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48230500 1885.3860 10569.2357 6888.6232 87.2019 -81156.3609 296.2926 0.0000 0.0000 24611.5013 -36818.1203 312.7662 -61429.6216 -36638.4020 310.9088 -106.4422 -112.1908 350034.5352 6.1956 6.6504 PRESSURE: 48231000 104.343 -229.489 -415.925 -229.489 31.4785 -301.017 -415.925 -301.017 124.498 GPRESSURE: 48231000 180.71 -36.5155 -531.944 -188.548 136.937 -345.996 -504.233 -234.659 9.76545 PRESSAVG: 48231000 16.6506 -80.095 18.2179 -80.095 -33.5907 -29.9225 18.2179 -29.9225 18.4916 GPRESSAVG: 48231000 16.688 -79.787 16.0911 -77.5042 -33.7806 -32.3734 18.6302 -27.3372 19.5865 TIMING: 48231000 CPU: 88495.8, 0.00932922/step Wall: 88495.8, 0.00932922/step, 4.58428 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48231000 1854.6745 10412.1892 6912.2420 80.3868 -81384.0326 591.6921 0.0000 0.0000 24532.1750 -37000.6729 311.7581 -61532.8479 -36825.1435 311.5992 86.7731 109.1373 349196.5525 0.5172 0.8313 LDB: ============= START OF LOAD BALANCING ============== 88501 LDB: ============== END OF LOAD BALANCING =============== 88501 LDB: =============== DONE WITH MIGRATION ================ 88501 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88501.4 LDB: Largest compute 3083 load 0.044985 is 13.6% of average load 0.329769 LDB: Average compute 0.011213 is 3.4% of average load 0.329769 LDB: TIME 88501.4 LOAD: AVG 0.329769 MAX 0.35498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88501.4 LOAD: AVG 0.329769 MAX 0.35498 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88501.4 LOAD: AVG 0.329769 MAX 0.347234 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88501.4 LDB: =============== DONE WITH MIGRATION ================ 88501.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48231500 -300.769 39.0011 -83.6117 39.0011 -365.651 -464.358 -83.6117 -464.358 36.5393 GPRESSURE: 48231500 -291.964 80.3732 -57.8774 16.5671 -234.494 -270.708 -80.9784 -314.279 -7.3032 PRESSAVG: 48231500 -28.2264 -26.6265 33.9928 -26.6265 26.1651 -28.3007 33.9928 -28.3007 -28.7323 GPRESSAVG: 48231500 -30.4387 -26.4813 35.5236 -28.2434 28.0913 -24.6434 34.2763 -29.3261 -28.1533 TIMING: 48231500 CPU: 88500.5, 0.00932974/step Wall: 88500.5, 0.00932974/step, 4.58324 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48231500 1981.5308 10454.8446 6903.7328 76.5707 -81531.5595 632.6688 0.0000 0.0000 24392.3681 -37089.8438 309.9814 -61482.2119 -36903.3330 310.9299 -209.9600 -177.9206 350503.6271 -10.2645 -10.1669 PRESSURE: 48232000 -51.0811 230.081 456.364 230.081 -404.226 -140.497 456.364 -140.497 -171.152 GPRESSURE: 48232000 -114.293 245.223 333.44 239.601 -410.226 -172.732 365.843 -213.463 -18.7454 PRESSAVG: 48232000 10.9575 -35.5677 48.64 -35.5677 -48.8942 -5.22855 48.64 -5.22855 17.9707 GPRESSAVG: 48232000 11.6328 -37.0972 47.6448 -36.899 -48.5718 -4.89534 47.8976 -8.00838 18.3952 TIMING: 48232000 CPU: 88505.1, 0.00930035/step Wall: 88505.1, 0.00930035/step, 4.56751 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48232000 1948.7147 10558.5265 6905.4785 95.1441 -81693.8880 749.3638 0.0000 0.0000 24372.8904 -37063.7700 309.7339 -61436.6604 -36886.0710 310.2752 -208.8196 -181.0879 349471.1831 -6.6553 -6.1813 PRESSURE: 48232500 250.586 391.441 34.2919 391.441 224.756 190.791 34.2919 190.791 302.185 GPRESSURE: 48232500 59.7335 269.026 -5.46368 458.537 575.578 109.755 141.818 173.478 179.34 PRESSAVG: 48232500 4.78942 -42.4268 26.2603 -42.4268 1.84802 9.10055 26.2603 9.10055 -8.16548 GPRESSAVG: 48232500 4.70015 -42.326 27.6939 -41.057 3.51365 8.32114 23.5226 11.3296 -7.11021 TIMING: 48232500 CPU: 88509.7, 0.00927928/step Wall: 88509.7, 0.00927928/step, 4.55587 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48232500 1837.5598 10495.4933 6842.3330 84.5771 -81414.7535 611.5126 0.0000 0.0000 24257.9515 -37285.3262 308.2732 -61543.2776 -37109.2788 309.9684 259.1758 271.5503 350578.0639 -0.5093 0.3679 LDB: ============= START OF LOAD BALANCING ============== 88515.9 LDB: ============== END OF LOAD BALANCING =============== 88515.9 LDB: =============== DONE WITH MIGRATION ================ 88515.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88516.3 LDB: Largest compute 454 load 0.046119 is 14.0% of average load 0.329635 LDB: Average compute 0.011205 is 3.4% of average load 0.329635 LDB: TIME 88516.3 LOAD: AVG 0.329635 MAX 0.357168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88516.3 LOAD: AVG 0.329635 MAX 0.357168 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88516.3 LOAD: AVG 0.329635 MAX 0.347138 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88516.3 LDB: =============== DONE WITH MIGRATION ================ 88516.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48233000 142.678 -17.7402 142.273 -17.7402 138.925 82.1009 142.273 82.1009 294.495 GPRESSURE: 48233000 100.794 120.842 3.88774 3.93583 133.055 41.9394 339.438 -30.9153 398.978 PRESSAVG: 48233000 16.3832 7.05819 51.7362 7.05819 -0.339496 -19.4717 51.7362 -19.4717 6.33228 GPRESSAVG: 48233000 14.508 9.99021 50.397 7.89963 -1.04642 -20.7674 53.3794 -20.0089 7.41624 TIMING: 48233000 CPU: 88514.4, 0.00935561/step Wall: 88514.4, 0.00935561/step, 4.59205 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48233000 1866.1355 10424.3763 6848.5253 96.9522 -81628.9849 693.7113 0.0000 0.0000 24587.9610 -37111.3233 312.4670 -61699.2843 -36932.1388 310.4274 192.0325 210.9426 351028.5581 7.4587 6.9593 PRESSURE: 48233500 375.212 53.6961 91.6273 53.6961 481.984 255.503 91.6273 255.503 -284.214 GPRESSURE: 48233500 514.868 187.04 13.6604 -50.6848 404.442 331.905 112.776 214.945 -262.879 PRESSAVG: 48233500 14.0825 -29.4429 54.5927 -29.4429 21.0774 18.092 54.5927 18.092 26.7048 GPRESSAVG: 48233500 14.146 -31.8714 53.2494 -28.7062 21.5856 17.7661 54.133 17.6845 26.466 TIMING: 48233500 CPU: 88519, 0.00924442/step Wall: 88519, 0.00924442/step, 4.53618 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48233500 1865.1502 10511.3650 6838.0733 89.8879 -81637.8921 631.7898 0.0000 0.0000 24410.4945 -37291.1315 310.2117 -61701.6259 -37113.7168 309.0977 190.9940 218.8104 350838.7547 20.6215 20.7325 PRESSURE: 48234000 -839.662 -101.766 227.825 -101.766 -105.455 273.499 227.825 273.499 -177.289 GPRESSURE: 48234000 -772.667 -179.26 66.216 -158.991 -93.2007 343.784 460.281 119.497 -187.886 PRESSAVG: 48234000 4.1486 -34.3219 18.3411 -34.3219 -16.7211 1.25672 18.3411 1.25672 2.13237 GPRESSAVG: 48234000 3.21782 -32.0677 21.1117 -37.1143 -18.8695 -0.495255 18.396 1.90968 3.12864 TIMING: 48234000 CPU: 88523.7, 0.00931636/step Wall: 88523.7, 0.00931636/step, 4.57019 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48234000 1919.1521 10444.9445 6911.7138 85.9336 -81192.5531 408.7022 0.0000 0.0000 24429.2193 -36992.8875 310.4497 -61422.1068 -36811.7130 309.2601 -374.1356 -351.2513 351660.0896 -3.4800 -4.1744 PRESSURE: 48234500 -695.24 198.506 159.737 198.506 -22.7605 197.982 159.737 197.982 -72.5231 GPRESSURE: 48234500 -559.061 -9.32713 325.691 211.927 -93.9597 123.491 140.234 278.575 -29.6106 PRESSAVG: 48234500 -27.7556 -0.795586 23.486 -0.795586 38.3801 5.18073 23.486 5.18073 14.7856 GPRESSAVG: 48234500 -26.763 -3.12871 22.1814 0.674785 41.6663 5.46492 24.3586 3.94034 13.8339 TIMING: 48234500 CPU: 88528.3, 0.00927018/step Wall: 88528.3, 0.00927018/step, 4.54625 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48234500 1929.5387 10426.2916 6962.6762 96.7945 -81548.7849 723.7539 0.0000 0.0000 24478.3420 -36931.3879 311.0740 -61409.7300 -36744.9656 309.8254 -263.5079 -227.5438 351928.7342 8.4700 9.5791 LDB: ============= START OF LOAD BALANCING ============== 88530.8 LDB: ============== END OF LOAD BALANCING =============== 88530.8 LDB: =============== DONE WITH MIGRATION ================ 88530.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88531.2 LDB: Largest compute 3083 load 0.045409 is 13.8% of average load 0.328929 LDB: Average compute 0.011204 is 3.4% of average load 0.328929 LDB: TIME 88531.2 LOAD: AVG 0.328929 MAX 0.356655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88531.2 LOAD: AVG 0.328929 MAX 0.356655 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88531.2 LOAD: AVG 0.328929 MAX 0.346726 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88531.2 LDB: =============== DONE WITH MIGRATION ================ 88531.2 Info: useSync: 1 useProxySync: 0 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 -18.3472 123.457 452.388 123.457 -117.863 67.0694 452.388 67.0694 517.182 GPRESSURE: 48235000 111.056 200.183 353.075 335.598 -187.867 -2.53092 331.953 193.614 555.574 PRESSAVG: 48235000 35.6927 -10.8689 105.356 -10.8689 -13.2225 31.8088 105.356 31.8088 8.50945 GPRESSAVG: 48235000 36.1459 -10.8742 104.629 -10.1016 -14.172 30.8474 104.731 31.4602 9.47019 TIMING: 48235000 CPU: 88533, 0.00934223/step Wall: 88533, 0.00934223/step, 4.58029 hours remaining, 3950.851562 MB of memory 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 1934.0540 10483.0174 6892.5321 94.2019 -81846.3576 948.8045 0.0000 0.0000 24308.4037 -37185.3440 308.9144 -61493.7476 -36995.7070 310.6496 126.9905 159.5875 350765.8685 10.3265 10.4814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48235000 PRESSURE: 48235500 -272.541 -139.443 241.052 -139.443 8.30114 -192.941 241.052 -192.941 -151.569 GPRESSURE: 48235500 -283.602 -5.96436 356.782 -225.079 40.7172 -260.875 244.758 -64.9998 -165.241 PRESSAVG: 48235500 42.7011 -1.83445 110.833 -1.83445 -10.4335 -37.1726 110.833 -37.1726 10.1306 GPRESSAVG: 48235500 41.6481 -4.62389 111.846 -2.04406 -10.7529 -37.8495 110.97 -35.6089 12.7694 TIMING: 48235500 CPU: 88537.7, 0.00932632/step Wall: 88537.7, 0.00932632/step, 4.57119 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48235500 1893.6022 10504.9817 6942.8518 108.5436 -81568.3516 525.6424 0.0000 0.0000 24741.5875 -36851.1422 314.4193 -61592.7298 -36670.7665 309.9625 -138.6028 -136.0419 350015.7795 14.1328 14.5549 PRESSURE: 48236000 -411.837 212.609 230.443 212.609 -118.23 -129.664 230.443 -129.664 -292.95 GPRESSURE: 48236000 -426.148 212.192 371.78 209.338 -82.3651 94.7459 337.438 -28.7433 -272.276 PRESSAVG: 48236000 -6.52427 -35.2362 65.7143 -35.2362 -5.29669 37.0638 65.7143 37.0638 7.14215 GPRESSAVG: 48236000 -7.25726 -34.0887 65.4203 -35.0179 -5.40324 37.864 67.3624 36.9955 5.06062 TIMING: 48236000 CPU: 88542.3, 0.00932614/step Wall: 88542.3, 0.00932614/step, 4.56981 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48236000 1890.3382 10385.5981 6947.4998 95.3935 -81387.7055 764.7251 0.0000 0.0000 24535.1051 -36769.0458 311.7953 -61304.1509 -36585.1225 311.0361 -274.3393 -260.2629 352230.6499 -1.5596 -2.5333 LDB: ============= START OF LOAD BALANCING ============== 88545.7 LDB: ============== END OF LOAD BALANCING =============== 88545.7 LDB: =============== DONE WITH MIGRATION ================ 88545.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88546.1 LDB: Largest compute 732 load 0.045793 is 13.9% of average load 0.329520 LDB: Average compute 0.011215 is 3.4% of average load 0.329520 LDB: TIME 88546.1 LOAD: AVG 0.32952 MAX 0.352715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88546.1 LOAD: AVG 0.32952 MAX 0.352715 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88546.1 LOAD: AVG 0.32952 MAX 0.346875 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88546.1 LDB: =============== DONE WITH MIGRATION ================ 88546.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48236500 22.6015 7.3602 560.684 7.3602 505.899 -174.537 560.684 -174.537 129.017 GPRESSURE: 48236500 52.4726 -36.5562 422.535 208.215 452.468 -98.0181 372.888 -156.995 162.202 PRESSAVG: 48236500 34.4795 26.1286 50.5068 26.1286 3.38604 -0.871918 50.5068 -0.871918 15.8527 GPRESSAVG: 48236500 33.7129 24.8921 51.1712 25.011 2.14759 -1.41069 49.0466 -0.14255 15.9787 TIMING: 48236500 CPU: 88547, 0.00938201/step Wall: 88547, 0.00938201/step, 4.59588 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48236500 1885.8019 10443.9573 6947.9744 100.4305 -81273.2627 566.0804 0.0000 0.0000 24446.9756 -36882.0425 310.6753 -61329.0181 -36710.3419 311.1320 219.1724 222.3808 349833.5980 17.9061 17.2797 PRESSURE: 48237000 -437.329 143.852 138.306 143.852 -177.713 74.6796 138.306 74.6796 223.137 GPRESSURE: 48237000 -410.478 275.328 11.4312 120.01 -59.8334 28.834 82.6877 218.04 121.575 PRESSAVG: 48237000 28.4164 -10.7979 4.21379 -10.7979 22.889 71.869 4.21379 71.869 4.33496 GPRESSAVG: 48237000 29.6184 -11.198 4.16157 -13.3888 23.5245 71.4081 4.47907 70.071 4.66107 TIMING: 48237000 CPU: 88551.7, 0.00930135/step Wall: 88551.7, 0.00930135/step, 4.55508 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48237000 1923.1316 10495.4090 6914.4603 97.9129 -81418.4210 768.9128 0.0000 0.0000 24473.1306 -36745.4639 311.0077 -61218.5945 -36563.3304 311.3877 -130.6350 -116.2456 350194.7911 18.5468 19.2680 PRESSURE: 48237500 69.1897 -180.761 170.432 -180.761 287.348 -134.2 170.432 -134.2 307.703 GPRESSURE: 48237500 -55.0357 98.9128 -4.52056 -137.114 401.499 -202.889 215.654 -354.164 370.77 PRESSAVG: 48237500 6.66731 -19.7163 4.75438 -19.7163 5.5866 -3.7069 4.75438 -3.7069 8.67406 GPRESSAVG: 48237500 5.91195 -19.455 4.91723 -16.3796 2.61045 -3.65001 7.06737 -5.27143 8.08818 TIMING: 48237500 CPU: 88556.3, 0.00933278/step Wall: 88556.3, 0.00933278/step, 4.56917 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48237500 1917.9264 10564.8693 6942.2755 105.7943 -81417.6216 728.2787 0.0000 0.0000 24581.7669 -36576.7105 312.3883 -61158.4774 -36405.4788 312.0965 221.4136 239.0780 350847.5778 6.9760 5.5369 LDB: ============= START OF LOAD BALANCING ============== 88560.7 LDB: ============== END OF LOAD BALANCING =============== 88560.7 LDB: =============== DONE WITH MIGRATION ================ 88560.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88561.1 LDB: Largest compute 732 load 0.042251 is 12.8% of average load 0.329401 LDB: Average compute 0.011223 is 3.4% of average load 0.329401 LDB: TIME 88561.1 LOAD: AVG 0.329401 MAX 0.36514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88561.1 LOAD: AVG 0.329401 MAX 0.36514 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88561.1 LOAD: AVG 0.329401 MAX 0.347198 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88561.1 LDB: =============== DONE WITH MIGRATION ================ 88561.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48238000 -31.9161 -84.2062 420.609 -84.2062 200.496 163.701 420.609 163.701 -348.056 GPRESSURE: 48238000 63.02 3.50581 321.311 58.9256 165.648 190.135 342.531 144.262 -294.966 PRESSAVG: 48238000 25.168 -53.2331 -45.9196 -53.2331 15.1186 -45.5146 -45.9196 -45.5146 -24.1853 GPRESSAVG: 48238000 25.5471 -54.2326 -48.5727 -54.1295 15.8413 -44.984 -45.3991 -45.3521 -22.6413 TIMING: 48238000 CPU: 88561, 0.00932631/step Wall: 88561, 0.00932631/step, 4.56471 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48238000 1931.1479 10502.6361 6948.9419 83.0149 -81469.0844 628.4146 0.0000 0.0000 24689.8961 -36685.0329 313.7624 -61374.9290 -36495.5225 312.7004 -59.8253 -22.0995 351442.5951 5.3671 6.2490 PRESSURE: 48238500 379.069 -239.967 -22.4015 -239.967 231.212 -187.769 -22.4015 -187.769 90.6135 GPRESSURE: 48238500 319.625 -183.681 -96.3943 -67.4437 268.563 5.433 -39.9244 -306.329 208.302 PRESSAVG: 48238500 15.2221 -17.8858 -49.3554 -17.8858 5.72811 -2.04314 -49.3554 -2.04314 13.6965 GPRESSAVG: 48238500 14.317 -18.2004 -47.4537 -18.3421 6.00273 -2.75362 -47.8925 -1.41034 14.2189 TIMING: 48238500 CPU: 88565.7, 0.00927935/step Wall: 88565.7, 0.00927935/step, 4.54044 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48238500 1899.4219 10488.8626 6908.6105 90.4624 -81413.6549 808.1351 0.0000 0.0000 24399.0337 -36819.1287 310.0661 -61218.1625 -36633.8936 311.9184 233.6314 265.4967 351015.5765 11.5489 11.5129 PRESSURE: 48239000 -239.43 203.267 -1.82984 203.267 -472.398 -40.1701 -1.82984 -40.1701 125.512 GPRESSURE: 48239000 -150.774 228.737 -199.904 12.5883 -397.794 -7.78547 98.2829 -240.641 -6.26248 PRESSAVG: 48239000 -3.05245 -47.0464 -46.536 -47.0464 16.9044 -30.5724 -46.536 -30.5724 21.0477 GPRESSAVG: 48239000 -4.96319 -48.4269 -47.3591 -48.8533 15.9588 -28.9695 -46.3468 -30.648 20.4005 TIMING: 48239000 CPU: 88570.3, 0.00925724/step Wall: 88570.3, 0.00925724/step, 4.52833 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48239000 1896.9980 10524.9421 6873.1514 97.2375 -81440.9232 633.1940 0.0000 0.0000 24298.3400 -37117.0600 308.7865 -61415.4000 -36941.0601 310.3631 -195.4389 -184.9435 351172.2130 11.6332 10.4654 LDB: ============= START OF LOAD BALANCING ============== 88575.5 LDB: ============== END OF LOAD BALANCING =============== 88575.5 LDB: =============== DONE WITH MIGRATION ================ 88575.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88575.9 LDB: Largest compute 3083 load 0.044011 is 13.4% of average load 0.328893 LDB: Average compute 0.011240 is 3.4% of average load 0.328893 LDB: TIME 88575.9 LOAD: AVG 0.328893 MAX 0.353373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88575.9 LOAD: AVG 0.328893 MAX 0.353373 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88575.9 LOAD: AVG 0.328893 MAX 0.346289 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88575.9 LDB: =============== DONE WITH MIGRATION ================ 88575.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48239500 48.2965 -76.1771 189.7 -76.1771 -6.93732 -120.164 189.7 -120.164 -356.261 GPRESSURE: 48239500 -29.7023 -129.541 152.894 82.5254 98.4976 -54.7642 -8.40059 14.9625 -297.274 PRESSAVG: 48239500 19.5715 3.08156 -56.3304 3.08156 16.4727 -25.3979 -56.3304 -25.3979 2.5789 GPRESSAVG: 48239500 18.7833 1.74722 -55.7333 3.6648 15.3465 -24.4143 -55.3497 -25.4164 1.80354 TIMING: 48239500 CPU: 88574.9, 0.0092856/step Wall: 88574.9, 0.0092856/step, 4.54092 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48239500 1922.9110 10713.4555 6907.8172 99.2123 -81110.5458 389.1810 0.0000 0.0000 24275.9566 -36802.0121 308.5020 -61077.9687 -36629.7706 310.6430 -104.9671 -76.1596 350905.1216 12.8744 11.9778 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 -114.897 8.9964 215.634 8.9964 -209.144 -167.863 215.634 -167.863 46.4297 GPRESSURE: 48240000 -66.8944 17.8931 180.062 -4.02778 -239.779 -213.775 138.117 -138.044 86.5459 PRESSAVG: 48240000 -6.11221 37.7281 -15.7955 37.7281 3.54835 -35.2037 -15.7955 -35.2037 14.9914 GPRESSAVG: 48240000 -4.30245 34.7996 -15.6588 37.1427 3.11859 -36.8855 -15.0137 -36.3758 14.4113 TIMING: 48240000 CPU: 88579.6, 0.00927588/step Wall: 88579.6, 0.00927589/step, 4.53488 hours remaining, 3950.851562 MB of memory 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 1862.6245 10381.5858 6847.6025 109.9639 -81431.5890 555.6986 0.0000 0.0000 24301.3594 -37372.7542 308.8248 -61674.1136 -37199.9049 309.9868 -92.5370 -73.3760 351477.6884 4.1425 4.4091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48240000 PRESSURE: 48240500 719.098 -99.7532 -21.3382 -99.7532 208.245 -333.955 -21.3382 -333.955 238.66 GPRESSURE: 48240500 668.266 -148.442 83.3728 -306.309 300.029 -319.761 -98.7447 -346.078 224.817 PRESSAVG: 48240500 -15.6747 35.3281 18.0342 35.3281 54.7898 -46.2897 18.0342 -46.2897 -7.43186 GPRESSAVG: 48240500 -15.6012 36.3442 16.274 35.6292 53.3228 -46.5161 17.6629 -46.0261 -6.74423 TIMING: 48240500 CPU: 88584.2, 0.00931429/step Wall: 88584.2, 0.00931429/step, 4.55236 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48240500 1877.8738 10423.0396 6935.9881 86.0440 -81903.3718 861.5949 0.0000 0.0000 24438.5803 -37280.2512 310.5687 -61718.8315 -37104.3777 309.3729 388.6678 397.7041 350517.0919 10.5611 10.3258 LDB: ============= START OF LOAD BALANCING ============== 88590.4 LDB: ============== END OF LOAD BALANCING =============== 88590.4 LDB: =============== DONE WITH MIGRATION ================ 88590.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88590.8 LDB: Largest compute 3084 load 0.045828 is 13.9% of average load 0.328693 LDB: Average compute 0.011230 is 3.4% of average load 0.328693 LDB: TIME 88590.8 LOAD: AVG 0.328693 MAX 0.358611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88590.8 LOAD: AVG 0.328693 MAX 0.358611 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88590.8 LOAD: AVG 0.328693 MAX 0.346422 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88590.8 LDB: =============== DONE WITH MIGRATION ================ 88590.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48241000 688.15 -20.4061 -52.8394 -20.4061 -79.843 -399.364 -52.8394 -399.364 43.2037 GPRESSURE: 48241000 701.877 -100.261 -117.187 -28.7353 68.3589 -306.653 -106.105 -139.753 -53.1119 PRESSAVG: 48241000 -28.6885 3.71284 -5.96482 3.71284 89.1504 0.297585 -5.96482 0.297585 3.37856 GPRESSAVG: 48241000 -27.756 3.19181 -6.16874 4.43328 90.7882 -0.027085 -6.75006 0.844902 2.88806 TIMING: 48241000 CPU: 88588.9, 0.00932761/step Wall: 88588.9, 0.00932761/step, 4.55758 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48241000 1912.0853 10455.0963 6920.5436 85.8931 -81487.0039 614.3898 0.0000 0.0000 24482.1436 -37016.8522 311.1223 -61498.9958 -36838.5901 310.1445 217.1704 239.0415 351036.4683 21.2801 21.9734 PRESSURE: 48241500 528.152 20.3398 -151.576 20.3398 34.0804 158.588 -151.576 158.588 528.423 GPRESSURE: 48241500 604.531 231.312 -112.09 298.539 84.286 258.878 132.348 28.7134 437.63 PRESSAVG: 48241500 14.6938 3.76222 44.0083 3.76222 8.8248 -48.1287 44.0083 -48.1287 30.9729 GPRESSAVG: 48241500 15.048 4.40636 46.9434 2.66133 9.27617 -49.1471 43.8511 -49.3716 31.6519 TIMING: 48241500 CPU: 88593.5, 0.00931324/step Wall: 88593.5, 0.00931324/step, 4.54926 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48241500 1851.6079 10460.1108 6946.6154 98.0581 -81513.2692 661.0333 0.0000 0.0000 24493.0571 -37002.7867 311.2610 -61495.8437 -36825.1849 310.4465 363.5516 375.4822 349829.9352 18.1638 18.6587 PRESSURE: 48242000 774.755 -43.7954 -71.274 -43.7954 -217.127 231.891 -71.274 231.891 85.3758 GPRESSURE: 48242000 817.63 177.571 -63.5551 -97.283 -259.804 379.972 -238.298 43.9753 156.901 PRESSAVG: 48242000 41.8972 -27.65 46.1235 -27.65 11.5095 -35.8813 46.1235 -35.8813 -3.86695 GPRESSAVG: 48242000 38.525 -30.0038 46.2622 -25.0675 10.9 -31.7045 44.1112 -35.0373 -1.61571 TIMING: 48242000 CPU: 88598.2, 0.00926546/step Wall: 88598.2, 0.00926546/step, 4.52463 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48242000 1884.0471 10465.1879 6930.1161 93.7985 -81334.4933 658.8470 0.0000 0.0000 24193.9109 -37108.5858 307.4594 -61302.4967 -36941.4331 309.9305 214.3344 238.2422 351988.0567 16.5133 15.9364 PRESSURE: 48242500 -349.74 55.8808 -119.353 55.8808 -104.161 -236.92 -119.353 -236.92 -571.968 GPRESSURE: 48242500 -236.882 -46.8477 50.205 -97.139 -188.528 -46.7518 -257.751 -93.2701 -490.105 PRESSAVG: 48242500 63.7131 -39.5205 40.0229 -39.5205 -20.5283 9.37387 40.0229 9.37387 -27.7353 GPRESSAVG: 48242500 63.5101 -39.3865 39.9397 -41.4884 -19.7873 8.84393 40.7655 9.69529 -27.6176 TIMING: 48242500 CPU: 88602.8, 0.0092822/step Wall: 88602.8, 0.0092822/step, 4.53152 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48242500 1878.0922 10451.5888 6938.5171 89.6341 -81399.7090 553.9760 0.0000 0.0000 24621.6423 -36866.2585 312.8950 -61487.9008 -36682.4388 310.5106 -341.9561 -305.1716 352101.6359 5.1498 5.3684 LDB: ============= START OF LOAD BALANCING ============== 88605.3 LDB: ============== END OF LOAD BALANCING =============== 88605.3 LDB: =============== DONE WITH MIGRATION ================ 88605.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88605.7 LDB: Largest compute 3083 load 0.047987 is 14.6% of average load 0.328590 LDB: Average compute 0.011215 is 3.4% of average load 0.328590 LDB: TIME 88605.7 LOAD: AVG 0.32859 MAX 0.360819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88605.7 LOAD: AVG 0.32859 MAX 0.360819 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88605.7 LOAD: AVG 0.32859 MAX 0.346431 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88605.7 LDB: =============== DONE WITH MIGRATION ================ 88605.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48243000 -55.6432 -181.901 -150.91 -181.901 140.506 -69.2216 -150.91 -69.2216 -447.803 GPRESSURE: 48243000 -16.5172 -47.452 -194.722 -328.512 138.868 -219.646 -74.6408 251.421 -441.398 PRESSAVG: 48243000 -49.979 5.92395 34.7804 5.92395 -35.8044 -7.24157 34.7804 -7.24157 -2.60442 GPRESSAVG: 48243000 -49.2096 4.69016 35.4434 4.39893 -36.2434 -7.89395 33.2236 -6.63539 -1.63889 TIMING: 48243000 CPU: 88607.5, 0.00934273/step Wall: 88607.5, 0.00934273/step, 4.55977 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48243000 1890.2592 10620.9298 6921.4629 91.3481 -81624.9162 679.7715 0.0000 0.0000 24372.8124 -37048.3322 309.7329 -61421.1446 -36880.7215 310.7675 -120.9800 -106.3488 351152.0116 -29.4626 -29.0306 PRESSURE: 48243500 -242.654 -306.802 101.558 -306.802 -385.146 334.56 101.558 334.56 93.9937 GPRESSURE: 48243500 -231.773 -236.74 110.274 -328.322 -160.642 148.725 -25.4556 367.276 -97.3379 PRESSAVG: 48243500 -25.447 -20.6482 -11.0854 -20.6482 -41.164 43.8794 -11.0854 43.8794 -3.51843 GPRESSAVG: 48243500 -23.528 -21.0394 -12.7128 -21.9015 -42.8759 44.7677 -11.5529 42.9839 -3.99144 TIMING: 48243500 CPU: 88612.1, 0.00926004/step Wall: 88612.1, 0.00926004/step, 4.51813 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48243500 1917.4250 10565.3527 6938.1851 90.7379 -81481.3199 531.1123 0.0000 0.0000 24439.9726 -36998.5344 310.5864 -61438.5069 -36821.5092 310.6396 -177.9355 -163.2508 350734.5434 -23.3765 -23.4651 PRESSURE: 48244000 13.3458 66.2727 -63.2988 66.2727 -93.0872 168.129 -63.2988 168.129 3.86498 GPRESSURE: 48244000 58.3805 25.0865 26.8019 2.06917 -88.3667 238.752 -195.778 136.984 63.4381 PRESSAVG: 48244000 -30.4592 -68.6079 22.4204 -68.6079 7.82077 34.6122 22.4204 34.6122 -9.00999 GPRESSAVG: 48244000 -32.787 -68.1658 20.5716 -69.1642 8.94968 34.072 21.8861 34.1419 -9.60549 TIMING: 48244000 CPU: 88616.8, 0.00928819/step Wall: 88616.8, 0.00928819/step, 4.53057 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48244000 1887.4840 10477.0569 6899.4934 93.5255 -81357.7743 413.2784 0.0000 0.0000 24572.2566 -37014.6796 312.2674 -61586.9362 -36838.4458 311.2566 -25.2921 11.1506 347943.1734 -10.5495 -11.1476 LDB: ============= START OF LOAD BALANCING ============== 88620.2 LDB: ============== END OF LOAD BALANCING =============== 88620.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88620.2 LDB: ============= START OF LOAD BALANCING ============== 88620.5 LDB: Largest compute 3083 load 0.045654 is 13.8% of average load 0.330628 LDB: Average compute 0.011281 is 3.4% of average load 0.330628 LDB: TIME 88620.5 LOAD: AVG 0.330628 MAX 0.363987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88620.5 LOAD: AVG 0.330628 MAX 0.363987 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88620.5 LOAD: AVG 0.330628 MAX 0.348425 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88620.5 LDB: =============== DONE WITH MIGRATION ================ 88620.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48244500 -557.991 51.5616 68.7812 51.5616 -478.496 -56.2201 68.7812 -56.2201 -453.875 GPRESSURE: 48244500 -586.154 -42.6913 51.3438 -97.0948 -430.53 67.1629 150.445 13.926 -427.037 PRESSAVG: 48244500 -89.5426 8.09396 30.8822 8.09396 94.0293 -0.345774 30.8822 -0.345774 -12.3603 GPRESSAVG: 48244500 -89.3482 8.20731 32.7013 5.75416 95.4223 1.02217 29.692 0.230962 -11.998 TIMING: 48244500 CPU: 88621.4, 0.00937622/step Wall: 88621.4, 0.00937622/step, 4.57221 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48244500 1897.1620 10463.9286 6864.7412 77.4096 -81225.1903 417.8056 0.0000 0.0000 24320.2404 -37183.9028 309.0648 -61504.1432 -37009.6086 309.7486 -496.7875 -481.2401 349855.6471 -2.6246 -1.9746 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 -172.377 -350.515 73.6817 -350.515 210.463 503.802 73.6817 503.802 -383.047 GPRESSURE: 48245000 -150.444 -418.078 96.9923 -183.655 144.549 464.038 240.124 320.349 -290.302 PRESSAVG: 48245000 -15.2505 -102.015 -3.0612 -102.015 8.0479 22.1315 -3.0612 22.1315 17.4645 GPRESSAVG: 48245000 -16.1225 -102.907 -4.02852 -101.338 8.78124 22.0753 -0.820294 21.3692 17.4483 TIMING: 48245000 CPU: 88626.1, 0.00939884/step Wall: 88626.1, 0.00939884/step, 4.58193 hours remaining, 3950.851562 MB of memory 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 1937.1809 10462.7889 6885.7668 79.4229 -81564.1714 677.9108 0.0000 0.0000 24494.5459 -37026.5552 311.2799 -61521.1010 -36846.8237 310.1339 -114.9870 -98.7325 350246.3201 3.4206 3.3690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48245000 PRESSURE: 48245500 -436.067 76.3739 43.5486 76.3739 12.9267 -242.537 43.5486 -242.537 -218.059 GPRESSURE: 48245500 -403.138 67.6563 126.541 98.2726 57.0688 -428.548 112.676 -215.551 -252.454 PRESSAVG: 48245500 -54.6759 8.0313 -16.3928 8.0313 53.2283 52.1675 -16.3928 52.1675 -14.854 GPRESSAVG: 48245500 -53.5723 9.26767 -16.1421 5.9415 52.823 50.1465 -16.6571 52.3438 -16.0373 TIMING: 48245500 CPU: 88630.8, 0.00936987/step Wall: 88630.8, 0.00936987/step, 4.56651 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48245500 1924.1609 10451.1856 6904.7379 99.0314 -81488.6740 598.8478 0.0000 0.0000 24183.2873 -37327.4230 307.3244 -61510.7103 -37154.4585 309.4859 -213.7331 -199.5079 350335.1083 -5.4338 -5.5955 LDB: ============= START OF LOAD BALANCING ============== 88635.2 LDB: ============== END OF LOAD BALANCING =============== 88635.2 LDB: =============== DONE WITH MIGRATION ================ 88635.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88635.5 LDB: Largest compute 3083 load 0.046205 is 14.1% of average load 0.327788 LDB: Average compute 0.011233 is 3.4% of average load 0.327788 LDB: TIME 88635.5 LOAD: AVG 0.327788 MAX 0.355945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88635.5 LOAD: AVG 0.327788 MAX 0.355945 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88635.5 LOAD: AVG 0.327788 MAX 0.345237 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88635.5 LDB: =============== DONE WITH MIGRATION ================ 88635.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48246000 -690.856 -377.216 -235.412 -377.216 7.18747 218.762 -235.412 218.762 -126.491 GPRESSURE: 48246000 -663.668 -365.629 -143.105 -422.036 5.65123 217.446 -176.001 -44.1469 -60.3082 PRESSAVG: 48246000 -47.2038 33.7959 24.7754 33.7959 61.5689 67.8173 24.7754 67.8173 21.635 GPRESSAVG: 48246000 -46.768 29.6024 23.3813 33.7484 60.3599 68.1267 25.3472 69.0361 19.9645 TIMING: 48246000 CPU: 88635.5, 0.00932722/step Wall: 88635.5, 0.00932722/step, 4.54443 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48246000 1976.9490 10478.9311 6904.9769 82.3894 -81535.2591 638.4376 0.0000 0.0000 24332.7657 -37120.8094 309.2240 -61453.5751 -36946.7530 309.9073 -270.0532 -239.4418 350439.1046 12.0000 11.1855 PRESSURE: 48246500 495.318 -320.99 -98.6222 -320.99 593.752 -378.15 -98.6222 -378.15 298.833 GPRESSURE: 48246500 514.362 -303.352 -113.275 -408.344 506.381 -236.683 -92.6638 -161.558 425.355 PRESSAVG: 48246500 -15.9288 3.28336 9.53304 3.28336 80.964 -21.2735 9.53304 -21.2735 38.15 GPRESSAVG: 48246500 -16.6126 3.93324 10.1945 3.59225 82.2201 -22.7859 8.10125 -21.5629 38.8561 TIMING: 48246500 CPU: 88640.1, 0.00930378/step Wall: 88640.1, 0.00930378/step, 4.53172 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48246500 1889.2643 10258.2927 6877.0931 90.1408 -81615.9698 718.4729 0.0000 0.0000 24525.6606 -37257.0454 311.6753 -61782.7060 -37081.6126 309.0179 462.6343 482.0325 348525.9152 34.3950 34.8212 PRESSURE: 48247000 -426.54 222.329 -10.182 222.329 -474.418 59.5431 -10.182 59.5431 -217.443 GPRESSURE: 48247000 -471.614 44.629 -199.42 272.541 -360.003 73.6505 -8.31139 180.718 -273.004 PRESSAVG: 48247000 -0.254182 23.0847 -31.0049 23.0847 47.5616 36.2928 -31.0049 36.2928 -30.3737 GPRESSAVG: 48247000 1.01126 20.7497 -31.9905 24.595 48.7582 35.8632 -29.8261 35.7112 -31.0919 TIMING: 48247000 CPU: 88644.8, 0.00930196/step Wall: 88644.8, 0.00930196/step, 4.52954 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48247000 1938.5698 10408.4278 6895.5678 97.5954 -81342.7126 421.1538 0.0000 0.0000 24366.6993 -37214.6987 309.6552 -61581.3979 -37038.2405 309.7922 -372.8007 -368.2071 349588.3438 5.6446 6.2259 LDB: ============= START OF LOAD BALANCING ============== 88650.1 LDB: ============== END OF LOAD BALANCING =============== 88650.1 LDB: =============== DONE WITH MIGRATION ================ 88650.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88650.4 LDB: Largest compute 3083 load 0.046203 is 14.0% of average load 0.329655 LDB: Average compute 0.011207 is 3.4% of average load 0.329655 LDB: TIME 88650.4 LOAD: AVG 0.329655 MAX 0.362423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88650.4 LOAD: AVG 0.329655 MAX 0.362423 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88650.4 LOAD: AVG 0.329655 MAX 0.347192 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88650.4 LDB: =============== DONE WITH MIGRATION ================ 88650.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48247500 -9.05516 -362.61 90.6958 -362.61 -751.266 -27.3 90.6958 -27.3 -192.839 GPRESSURE: 48247500 3.98282 -389.544 230.52 -186.557 -682.756 -149.596 64.73 -12.0676 -215.639 PRESSAVG: 48247500 -56.4116 24.8108 -11.4344 24.8108 32.3834 26.8113 -11.4344 26.8113 15.8159 GPRESSAVG: 48247500 -58.8406 26.2351 -10.1344 22.439 31.9676 27.0715 -9.54025 26.4292 16.4216 TIMING: 48247500 CPU: 88649.5, 0.00934391/step Wall: 88649.5, 0.00934391/step, 4.54867 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48247500 1885.0255 10479.6598 6896.9762 93.4185 -81379.7290 584.8031 0.0000 0.0000 24260.7995 -37179.0464 308.3094 -61439.8459 -37007.9097 309.0861 -317.7199 -298.1372 350888.3471 -2.7374 -3.4838 PRESSURE: 48248000 -241.575 -71.7111 -235.041 -71.7111 -169.513 -94.8481 -235.041 -94.8481 -501.934 GPRESSURE: 48248000 -190.145 -97.6969 -298.823 -111.792 -79.2871 -78.2688 36.4559 -260.237 -618.653 PRESSAVG: 48248000 0.717755 -17.6341 -43.7607 -17.6341 28.6189 46.3511 -43.7607 46.3511 -14.7786 GPRESSAVG: 48248000 1.48141 -16.3361 -45.094 -16.7278 27.8262 47.9833 -42.2623 48.4911 -14.1094 TIMING: 48248000 CPU: 88654.1, 0.0091983/step Wall: 88654.1, 0.0091983/step, 4.47651 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48248000 1883.8628 10332.5929 6928.2246 102.0877 -81389.6797 546.4222 0.0000 0.0000 24350.5854 -37245.9039 309.4504 -61596.4894 -37064.3347 308.5018 -304.3409 -296.0284 351296.0479 4.8527 5.0661 PRESSURE: 48248500 168.615 163.459 141.259 163.459 -366.767 133.3 141.259 133.3 220.449 GPRESSURE: 48248500 121.61 336.073 313.391 -51.1674 -284.443 179.909 -87.8213 310.833 190.21 PRESSAVG: 48248500 -12.5836 17.2574 -9.32152 17.2574 6.76878 43.2323 -9.32152 43.2323 31.452 GPRESSAVG: 48248500 -12.6007 16.2453 -9.32816 14.8838 6.97558 42.3763 -9.96479 43.5976 33.0386 TIMING: 48248500 CPU: 88658.7, 0.00918912/step Wall: 88658.7, 0.00918912/step, 4.47076 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48248500 1895.2166 10374.4279 6857.1371 90.9061 -81262.2890 645.9240 0.0000 0.0000 24387.2587 -37011.4186 309.9165 -61398.6773 -36836.0798 309.2000 7.4323 9.1257 351453.8200 8.5458 9.1378 LDB: ============= START OF LOAD BALANCING ============== 88664.8 LDB: ============== END OF LOAD BALANCING =============== 88664.8 LDB: =============== DONE WITH MIGRATION ================ 88664.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88665.2 LDB: Largest compute 3083 load 0.045471 is 13.9% of average load 0.328308 LDB: Average compute 0.011222 is 3.4% of average load 0.328308 LDB: TIME 88665.2 LOAD: AVG 0.328308 MAX 0.353017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88665.2 LOAD: AVG 0.328308 MAX 0.353017 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88665.2 LOAD: AVG 0.328308 MAX 0.345791 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88665.2 LDB: =============== DONE WITH MIGRATION ================ 88665.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48249000 -621.011 -148.166 -84.7509 -148.166 -159.607 310.103 -84.7509 310.103 -377.44 GPRESSURE: 48249000 -477.483 -185.408 26.592 -96.4175 -154.207 294.263 -136.734 291.989 -461.785 PRESSAVG: 48249000 5.08562 5.72881 -17.6205 5.72881 -12.2774 22.9388 -17.6205 22.9388 0.305432 GPRESSAVG: 48249000 5.56176 6.39439 -18.4929 6.3718 -13.3471 21.3959 -16.3424 21.6247 0.406384 TIMING: 48249000 CPU: 88663.3, 0.00923899/step Wall: 88663.3, 0.00923899/step, 4.49374 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48249000 1925.0092 10469.8221 6922.3581 92.7270 -81543.6283 690.5184 0.0000 0.0000 24240.2837 -37202.9098 308.0487 -61443.1934 -37024.4354 309.9548 -386.0192 -364.4918 350663.2834 -2.2955 -2.4597 PRESSURE: 48249500 -363.119 326.407 -43.8814 326.407 -24.0528 318.472 -43.8814 318.472 -491.654 GPRESSURE: 48249500 -419.563 370.205 110.605 290.819 139.77 153.451 -48.9721 251.708 -500.439 PRESSAVG: 48249500 -20.2353 56.5275 7.21881 56.5275 50.8803 24.3249 7.21881 24.3249 2.31171 GPRESSAVG: 48249500 -19.8474 57.286 7.57815 55.392 51.3056 22.0629 8.85964 26.0642 1.32991 TIMING: 48249500 CPU: 88667.9, 0.00922319/step Wall: 88667.9, 0.00922319/step, 4.48478 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48249500 1875.3177 10519.8637 6880.9080 86.3626 -81560.2721 668.3110 0.0000 0.0000 24665.3464 -36864.1628 313.4504 -61529.5092 -36680.8798 310.7107 -292.9421 -260.0776 350604.3176 10.9856 10.9294 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 -95.7484 178.895 47.7082 178.895 565.325 35.1628 47.7082 35.1628 -686.542 GPRESSURE: 48250000 13.7249 9.14169 67.5948 293.944 592.141 -21.4877 -141.577 182.7 -712.144 PRESSAVG: 48250000 -2.36236 49.3593 5.29183 49.3593 9.134 35.9514 5.29183 35.9514 -13.8874 GPRESSAVG: 48250000 -2.37102 49.8979 7.00602 51.1983 8.34215 39.101 4.65701 35.074 -14.7745 TIMING: 48250000 CPU: 88672.5, 0.00924785/step Wall: 88672.5, 0.00924784/step, 4.49548 hours remaining, 3950.851562 MB of memory 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 1928.9163 10486.6288 6891.6035 101.7556 -81169.0403 671.7638 0.0000 0.0000 24581.3349 -36507.0373 312.3828 -61088.3722 -36342.0383 312.1113 -72.3218 -35.4260 351546.3989 -2.3719 -2.9345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48250000 PRESSURE: 48250500 -616.078 228.874 300.711 228.874 -205.822 146.579 300.711 146.579 -316.633 GPRESSURE: 48250500 -654.077 387.497 331.318 154.228 -110.498 120.628 457.033 45.3308 -289.348 PRESSAVG: 48250500 20.3327 43.635 2.6281 43.635 39.3707 57.9568 2.6281 57.9568 14.4122 GPRESSAVG: 48250500 20.4183 45.8124 2.73373 43.4661 38.9073 56.5449 -0.0265375 58.6018 13.3532 TIMING: 48250500 CPU: 88677.1, 0.00921251/step Wall: 88677.1, 0.00921252/step, 4.47703 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48250500 1981.3994 10316.7961 6903.5672 90.7592 -80669.8247 305.0048 0.0000 0.0000 24475.6050 -36596.6930 311.0392 -61072.2980 -36417.5725 312.1230 -379.5114 -351.3075 352564.6297 24.7052 24.2263 LDB: ============= START OF LOAD BALANCING ============== 88679.6 LDB: ============== END OF LOAD BALANCING =============== 88679.6 LDB: =============== DONE WITH MIGRATION ================ 88679.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88680 LDB: Largest compute 502 load 0.041518 is 12.7% of average load 0.326997 LDB: Average compute 0.011164 is 3.4% of average load 0.326997 LDB: TIME 88680 LOAD: AVG 0.326997 MAX 0.352236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88680 LOAD: AVG 0.326997 MAX 0.352236 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88680 LOAD: AVG 0.326997 MAX 0.344734 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88680 LDB: =============== DONE WITH MIGRATION ================ 88680 Info: useSync: 1 useProxySync: 0 PRESSURE: 48251000 609.758 223.621 12.9974 223.621 169.547 154.152 12.9974 154.152 -4.52139 GPRESSURE: 48251000 615.665 310.087 -81.9532 169.516 146.85 164.152 -12.9411 227.365 85.4681 PRESSAVG: 48251000 -18.5796 -34.2238 -29.1668 -34.2238 -47.0302 -18.2604 -29.1668 -18.2604 -2.76392 GPRESSAVG: 48251000 -18.5567 -33.5985 -30.3792 -32.8498 -46.4199 -17.4471 -29.0586 -19.2374 -3.36369 TIMING: 48251000 CPU: 88681.8, 0.00930207/step Wall: 88681.8, 0.00930207/step, 4.51925 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48251000 1860.8564 10452.8596 6912.5665 94.3674 -81343.8349 727.4688 0.0000 0.0000 24509.6095 -36786.1066 311.4713 -61295.7161 -36603.9270 311.1995 258.2612 282.6611 351037.3237 -22.7912 -22.7801 PRESSURE: 48251500 253.544 -487.08 37.5551 -487.08 641.977 -51.1331 37.5551 -51.1331 361.312 GPRESSURE: 48251500 271.506 -474.947 -28.5197 -384.588 642.558 95.3087 70.6742 5.98031 419.201 PRESSAVG: 48251500 28.0753 -6.29317 -18.7905 -6.29317 0.159604 30.7862 -18.7905 30.7862 -21.8845 GPRESSAVG: 48251500 26.4762 -5.66619 -17.5626 -3.6797 -1.01663 31.3587 -19.0634 32.1778 -21.7806 TIMING: 48251500 CPU: 88686.5, 0.00936439/step Wall: 88686.5, 0.00936439/step, 4.54823 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48251500 1884.9397 10379.4498 6933.4523 88.4496 -81488.4476 641.9867 0.0000 0.0000 24550.8040 -37009.3654 311.9948 -61560.1695 -36832.3981 310.8942 418.9444 444.4216 349331.5091 2.1168 1.2263 PRESSURE: 48252000 -21.6247 319.382 98.1541 319.382 -447.114 4.41668 98.1541 4.41668 -423.692 GPRESSURE: 48252000 44.4419 298.093 82.3938 275.376 -432.587 103.215 133.828 -21.5537 -443.108 PRESSAVG: 48252000 2.36049 7.58433 -33.7815 7.58433 31.109 28.8828 -33.7815 28.8828 14.9757 GPRESSAVG: 48252000 2.13672 8.26373 -35.0169 8.1807 32.3357 29.6492 -33.5034 28.6891 14.6939 TIMING: 48252000 CPU: 88691.1, 0.00935993/step Wall: 88691.1, 0.00935993/step, 4.54476 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48252000 1859.5527 10546.9767 6919.4371 107.2961 -80903.7062 213.3313 0.0000 0.0000 24435.6131 -36821.4992 310.5310 -61257.1123 -36645.3233 310.3604 -297.4770 -277.0842 350695.7700 16.1484 16.3888 LDB: ============= START OF LOAD BALANCING ============== 88694.5 LDB: ============== END OF LOAD BALANCING =============== 88694.5 LDB: =============== DONE WITH MIGRATION ================ 88694.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88694.9 LDB: Largest compute 454 load 0.044293 is 13.5% of average load 0.327978 LDB: Average compute 0.011212 is 3.4% of average load 0.327978 LDB: TIME 88694.9 LOAD: AVG 0.327978 MAX 0.359396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88694.9 LOAD: AVG 0.327978 MAX 0.359396 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88694.9 LOAD: AVG 0.327978 MAX 0.34553 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88694.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88694.9 PRESSURE: 48252500 -80.2858 131.865 -149.838 131.865 279.759 -188.414 -149.838 -188.414 -545.216 GPRESSURE: 48252500 11.2816 196.529 -61.1755 20.7599 301.477 -244.299 -127.385 -56.8422 -598.249 PRESSAVG: 48252500 36.4903 14.6173 40.3472 14.6173 -6.99137 -0.749643 40.3472 -0.749643 4.09541 GPRESSAVG: 48252500 37.3542 17.3474 40.8057 12.9503 -5.18949 -0.665253 41.6721 0.354715 3.91661 TIMING: 48252500 CPU: 88695.8, 0.00930422/step Wall: 88695.8, 0.00930422/step, 4.51642 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48252500 1847.9035 10463.9486 6914.1830 96.9112 -81608.2802 761.9549 0.0000 0.0000 24477.6312 -37045.7478 311.0649 -61523.3790 -36870.7046 310.5944 -115.2474 -95.1635 350212.8825 11.1981 12.0271 PRESSURE: 48253000 -137.426 -149.341 182.49 -149.341 305.07 71.5694 182.49 71.5694 233.218 GPRESSURE: 48253000 -60.523 -73.0985 147.574 -71.8041 164.47 48.2579 165.116 -72.6884 327.554 PRESSAVG: 48253000 -9.4801 -55.2344 5.71189 -55.2344 -8.43059 -15.7202 5.71189 -15.7202 -5.61886 GPRESSAVG: 48253000 -8.52038 -53.6749 4.57878 -55.4943 -8.88514 -15.276 3.32278 -18.5948 -5.95266 TIMING: 48253000 CPU: 88700.4, 0.00923012/step Wall: 88700.4, 0.00923012/step, 4.47917 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48253000 1897.4157 10595.3337 6907.3606 88.9508 -81650.2376 905.0103 0.0000 0.0000 24213.5130 -37042.6536 307.7085 -61256.1666 -36865.9290 309.4974 133.6210 143.8336 351467.8075 -7.8432 -7.7861 PRESSURE: 48253500 -457.994 -2.53602 175.56 -2.53602 463.839 -162.072 175.56 -162.072 135.646 GPRESSURE: 48253500 -266.599 143.631 117.337 -233.091 323.409 -205.385 50.1233 -103.088 190.417 PRESSAVG: 48253500 -36.5459 -37.6136 27.0525 -37.6136 -0.436336 26.9544 27.0525 26.9544 -6.14486 GPRESSAVG: 48253500 -35.899 -36.9346 26.5339 -36.6196 -0.120655 26.6497 25.584 27.067 -6.15279 TIMING: 48253500 CPU: 88705, 0.00927422/step Wall: 88705, 0.00927422/step, 4.49928 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48253500 1885.4428 10542.4974 6876.3172 84.9464 -81384.7298 587.4879 0.0000 0.0000 24432.9519 -36975.0862 310.4971 -61408.0381 -36802.5175 309.8911 47.1638 82.4086 350188.7395 -14.3757 -14.0575 LDB: ============= START OF LOAD BALANCING ============== 88709.4 LDB: ============== END OF LOAD BALANCING =============== 88709.4 LDB: =============== DONE WITH MIGRATION ================ 88709.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88709.7 LDB: Largest compute 3084 load 0.042711 is 13.0% of average load 0.328369 LDB: Average compute 0.011223 is 3.4% of average load 0.328369 LDB: TIME 88709.7 LOAD: AVG 0.328369 MAX 0.360323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88709.7 LOAD: AVG 0.328369 MAX 0.360323 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88709.7 LOAD: AVG 0.328369 MAX 0.346067 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88709.7 LDB: =============== DONE WITH MIGRATION ================ 88709.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48254000 32.5185 445.716 -24.7996 445.716 -141.021 128.57 -24.7996 128.57 162.041 GPRESSURE: 48254000 -1.69665 255.27 -258.31 300.217 27.13 148.043 -158.116 43.4304 108.52 PRESSAVG: 48254000 24.5029 -32.4065 -43.9815 -32.4065 -25.1045 33.8696 -43.9815 33.8696 -29.0035 GPRESSAVG: 48254000 24.0334 -33.5321 -45.1876 -32.8314 -25.5962 31.5116 -43.2211 34.554 -27.3581 TIMING: 48254000 CPU: 88709.7, 0.00931629/step Wall: 88709.7, 0.00931629/step, 4.5184 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48254000 1926.5155 10496.5592 6899.7526 79.5306 -81642.2480 621.8416 0.0000 0.0000 24636.9420 -36981.1065 313.0895 -61618.0485 -36799.5966 310.6538 17.8459 44.6512 349282.9187 -9.8684 -9.6403 PRESSURE: 48254500 -211.032 -130.286 -303.184 -130.286 -250.843 -54.6474 -303.184 -54.6474 -655.326 GPRESSURE: 48254500 -246.39 -82.3269 -463.38 -288.188 -228.601 -96.7766 -332.582 98.9976 -536.942 PRESSAVG: 48254500 -12.1399 -26.2128 -34.8485 -26.2128 -19.282 4.91481 -34.8485 4.91481 -10.0632 GPRESSAVG: 48254500 -12.8624 -26.1154 -31.3714 -25.9024 -18.0437 5.85666 -33.9371 3.91672 -11.8361 TIMING: 48254500 CPU: 88714.3, 0.00927972/step Wall: 88714.3, 0.00927972/step, 4.49937 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48254500 1895.5612 10529.5805 6879.0986 76.9718 -81783.0037 678.7469 0.0000 0.0000 24637.3012 -37085.7436 313.0940 -61723.0447 -36896.8891 311.1544 -372.4002 -337.3112 350275.8898 -13.8284 -14.2474 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 37.3368 109.716 -69.891 109.716 -505.315 -52.5202 -69.891 -52.5202 43.4577 GPRESSURE: 48255000 150.904 13.6797 -67.4973 13.8951 -418.626 141.518 237.82 -56.2951 -66.2149 PRESSAVG: 48255000 -47.5377 -48.5651 -20.8109 -48.5651 27.7151 29.9677 -20.8109 29.9677 12.6895 GPRESSAVG: 48255000 -46.6294 -48.6967 -21.7872 -47.1623 26.7112 29.68 -21.0355 29.3873 13.2363 TIMING: 48255000 CPU: 88719, 0.00922946/step Wall: 88719, 0.00922946/step, 4.47372 hours remaining, 3950.851562 MB of memory 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 1926.2548 10444.2832 6870.5739 86.4356 -81407.5706 532.1779 0.0000 0.0000 24512.4294 -37035.4157 311.5071 -61547.8451 -36858.5110 310.1888 -141.5070 -111.3124 350325.5931 -2.3777 -2.2273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48255000 LDB: ============= START OF LOAD BALANCING ============== 88724.2 LDB: ============== END OF LOAD BALANCING =============== 88724.2 LDB: =============== DONE WITH MIGRATION ================ 88724.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88724.6 LDB: Largest compute 666 load 0.042942 is 13.1% of average load 0.328332 LDB: Average compute 0.011229 is 3.4% of average load 0.328332 LDB: TIME 88724.6 LOAD: AVG 0.328332 MAX 0.355386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88724.6 LOAD: AVG 0.328332 MAX 0.355386 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88724.6 LOAD: AVG 0.328332 MAX 0.3461 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88724.6 LDB: =============== DONE WITH MIGRATION ================ 88724.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48255500 182.367 58.94 -199.363 58.94 31.1508 195.441 -199.363 195.441 -111.527 GPRESSURE: 48255500 242.742 -34.6649 -171.546 31.1024 35.6074 8.12948 47.3571 32.4624 -122.869 PRESSAVG: 48255500 19.968 -46.4352 -13.1033 -46.4352 77.0386 37.3214 -13.1033 37.3214 5.74286 GPRESSAVG: 48255500 18.665 -46.6089 -10.9608 -45.787 77.7525 35.182 -13.7306 36.7159 5.15525 TIMING: 48255500 CPU: 88723.6, 0.00923722/step Wall: 88723.6, 0.00923722/step, 4.4762 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48255500 1910.5420 10499.5238 6894.1388 86.0936 -81479.5187 526.4099 0.0000 0.0000 24356.0414 -37206.7692 309.5197 -61562.8106 -37032.9592 309.7217 33.9969 51.8267 350097.9312 34.2498 33.8576 PRESSURE: 48256000 34.1051 -10.5443 -270.561 -10.5443 -70.5419 -164.635 -270.561 -164.635 -347.661 GPRESSURE: 48256000 130.701 -41.8714 -285 -161.908 21.5107 -140.092 -8.58406 -151.136 -411.363 PRESSAVG: 48256000 -7.15929 10.5735 -2.27787 10.5735 -8.13416 -7.3344 -2.27787 -7.3344 -2.62828 GPRESSAVG: 48256000 -7.24899 9.3991 -3.1226 9.48394 -7.96462 -7.58486 -2.00913 -7.60722 -4.98315 TIMING: 48256000 CPU: 88728.2, 0.00921226/step Wall: 88728.2, 0.00921226/step, 4.46283 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48256000 1901.6710 10407.9147 6872.5145 101.1122 -81408.9864 710.9940 0.0000 0.0000 24520.2549 -36894.5249 311.6066 -61414.7799 -36702.5700 309.6359 -128.0326 -86.3836 352026.8173 -5.9739 -6.7323 PRESSURE: 48256500 -96.9664 -200.862 -90.9318 -200.862 -13.1468 433.177 -90.9318 433.177 292.762 GPRESSURE: 48256500 -71.9515 -245.654 -124.715 -141.964 61.0061 459.472 -139.766 340.554 192.796 PRESSAVG: 48256500 3.17406 -24.4315 -11.4811 -24.4315 21.4833 55.44 -11.4811 55.44 -2.04085 GPRESSAVG: 48256500 2.16103 -24.1422 -13.757 -26.3804 20.4517 53.5421 -11.7406 54.5006 -1.07576 TIMING: 48256500 CPU: 88732.8, 0.00920906/step Wall: 88732.8, 0.00920906/step, 4.46 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48256500 1873.2843 10463.6506 6915.9609 117.5870 -81481.5485 713.5510 0.0000 0.0000 24194.8038 -37202.7108 307.4707 -61397.5146 -37030.3834 310.8193 60.8831 60.6169 350464.9539 7.5388 7.1790 LDB: ============= START OF LOAD BALANCING ============== 88738.9 LDB: ============== END OF LOAD BALANCING =============== 88738.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88738.9 LDB: ============= START OF LOAD BALANCING ============== 88739.3 LDB: Largest compute 3083 load 0.046246 is 14.1% of average load 0.328944 LDB: Average compute 0.011279 is 3.4% of average load 0.328944 LDB: TIME 88739.3 LOAD: AVG 0.328944 MAX 0.356443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88739.3 LOAD: AVG 0.328944 MAX 0.356443 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88739.3 LOAD: AVG 0.328944 MAX 0.346641 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88739.3 LDB: =============== DONE WITH MIGRATION ================ 88739.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48257000 -281.73 199.37 82.5338 199.37 -9.13187 2.80322 82.5338 2.80322 -222.487 GPRESSURE: 48257000 -417.635 127.731 68.7202 46.5028 57.8678 -105.026 -72.1909 -128.972 -128.244 PRESSAVG: 48257000 26.2517 -13.4258 -40.4689 -13.4258 28.1148 20.3768 -40.4689 20.3768 2.57177 GPRESSAVG: 48257000 24.9752 -12.5546 -38.8019 -12.3449 27.6684 21.0886 -40.0579 21.4381 3.76954 TIMING: 48257000 CPU: 88737.4, 0.00925629/step Wall: 88737.4, 0.00925629/step, 4.48159 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48257000 1928.5346 10444.9142 6873.0219 86.3916 -81866.2337 794.6975 0.0000 0.0000 24548.5840 -37190.0898 311.9666 -61738.6738 -37002.6123 309.1515 -171.1163 -162.6703 349779.0199 18.9794 18.8044 PRESSURE: 48257500 -26.2093 197.695 -144.892 197.695 -23.9009 256.3 -144.892 256.3 -192.832 GPRESSURE: 48257500 54.2726 355.12 -146.374 120.798 -19.7662 178.281 -87.206 72.7092 -196.62 PRESSAVG: 48257500 -32.7386 18.1665 -15.0361 18.1665 33.7736 -50.7707 -15.0361 -50.7707 22.072 GPRESSAVG: 48257500 -30.854 19.9032 -15.487 16.3391 31.8811 -51.9186 -14.8112 -51.448 23.3768 TIMING: 48257500 CPU: 88742, 0.0092219/step Wall: 88742, 0.0092219/step, 4.46365 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48257500 1943.5914 10426.8760 6928.3234 96.5090 -81543.1598 776.0830 0.0000 0.0000 24234.1674 -37137.6095 307.9710 -61371.7770 -36969.8861 310.1994 -80.9806 -54.0377 349753.2869 7.7023 8.1347 PRESSURE: 48258000 -49.3701 262.041 152.414 262.041 -319.963 -90.2888 152.414 -90.2888 27.7843 GPRESSURE: 48258000 -72.3812 10.487 334.626 309.309 -199.6 -27.6813 23.2161 -7.15697 -8.85367 PRESSAVG: 48258000 -9.7041 24.048 -44.2071 24.048 23.962 17.3573 -44.2071 17.3573 -1.09252 GPRESSAVG: 48258000 -8.18141 21.675 -42.9511 25.0478 24.2696 18.0913 -45.9772 16.8631 -2.23727 TIMING: 48258000 CPU: 88746.6, 0.00922552/step Wall: 88746.6, 0.00922552/step, 4.46412 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48258000 1894.3213 10426.8555 6809.7533 97.9082 -81164.9509 621.1448 0.0000 0.0000 24301.9761 -37012.9918 308.8327 -61314.9679 -36837.9320 309.6691 -113.8497 -93.6115 351220.3661 4.3885 4.6170 PRESSURE: 48258500 -17.8318 -145.126 129.537 -145.126 -134.625 95.3957 129.537 95.3957 -313.232 GPRESSURE: 48258500 26.7519 8.28081 238.729 -340.11 -182.593 82.9611 79.5514 44.7859 -190.653 PRESSAVG: 48258500 76.6979 16.9436 -30.0319 16.9436 38.3276 42.1238 -30.0319 42.1238 -22.9922 GPRESSAVG: 48258500 76.4141 19.9977 -29.3927 17.3612 36.6345 40.2955 -29.9537 44.0566 -24.6496 TIMING: 48258500 CPU: 88751.3, 0.00926793/step Wall: 88751.3, 0.00926793/step, 4.48336 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48258500 1949.5523 10551.6816 6905.2449 82.6630 -81306.0647 551.2870 0.0000 0.0000 24520.4129 -36745.2231 311.6086 -61265.6360 -36574.6989 311.3437 -155.2297 -115.4978 351054.6364 30.6778 29.4663 LDB: ============= START OF LOAD BALANCING ============== 88753.7 LDB: ============== END OF LOAD BALANCING =============== 88753.7 LDB: =============== DONE WITH MIGRATION ================ 88753.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88754.1 LDB: Largest compute 3084 load 0.045612 is 13.9% of average load 0.329000 LDB: Average compute 0.011228 is 3.4% of average load 0.329000 LDB: TIME 88754.1 LOAD: AVG 0.329 MAX 0.352135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88754.1 LOAD: AVG 0.329 MAX 0.352135 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88754.1 LOAD: AVG 0.329 MAX 0.34671 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88754.1 LDB: =============== DONE WITH MIGRATION ================ 88754.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48259000 405.86 200.601 112.311 200.601 397.671 72.8333 112.311 72.8333 283.505 GPRESSURE: 48259000 538.787 304.476 44.3607 272.694 334.464 94.6412 208.191 28.9741 245.357 PRESSAVG: 48259000 4.87045 -24.1021 -44.1745 -24.1021 -25.5 -21.2314 -44.1745 -21.2314 14.704 GPRESSAVG: 48259000 2.92605 -24.1678 -45.4005 -24.7403 -24.8101 -21.5226 -43.234 -20.872 13.5382 TIMING: 48259000 CPU: 88755.9, 0.00926288/step Wall: 88755.9, 0.00926288/step, 4.47963 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48259000 1903.7605 10469.3942 6925.7981 96.9710 -81453.1421 623.6253 0.0000 0.0000 24278.3780 -37155.2150 308.5328 -61433.5930 -36969.3946 311.2067 362.3453 372.8691 350271.8048 -1.9752 -2.7819 PRESSURE: 48259500 -257.44 -220.307 -181.898 -220.307 -271.858 -307.501 -181.898 -307.501 38.2256 GPRESSURE: 48259500 -260.606 -122.956 -271.507 -171.448 -192.862 -302.964 -96.6204 -172.202 15.791 PRESSAVG: 48259500 -22.604 35.8163 46.0966 35.8163 -3.62817 -39.2909 46.0966 -39.2909 13.2722 GPRESSAVG: 48259500 -21.7053 36.6404 46.3719 37.2179 -4.16342 -38.6122 45.2257 -38.0307 12.0261 TIMING: 48259500 CPU: 88760.5, 0.00924289/step Wall: 88760.5, 0.00924289/step, 4.46868 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48259500 1928.0078 10489.5697 6922.3356 79.4302 -81163.8433 374.9058 0.0000 0.0000 24569.9349 -36799.6593 312.2379 -61369.5942 -36610.8002 310.2613 -163.6909 -145.8923 351507.2949 -4.3200 -4.6142 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 308.007 -439.562 72.6505 -439.562 100.906 117.567 72.6505 117.567 215.116 GPRESSURE: 48260000 308.263 -367.972 174.848 -320.422 11.4704 113.098 -24.4369 33.2653 322.757 PRESSAVG: 48260000 -10.6557 -1.70003 -14.3581 -1.70003 16.4092 14.9429 -14.3581 14.9429 -6.68177 GPRESSAVG: 48260000 -12.0877 0.238717 -15.3512 -0.26201 15.4367 13.0737 -14.7245 15.0423 -5.8377 TIMING: 48260000 CPU: 88765.2, 0.00931687/step Wall: 88765.2, 0.00931687/step, 4.50315 hours remaining, 3950.851562 MB of memory 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 1924.7918 10421.1371 6909.5747 93.3510 -81156.6980 406.6578 0.0000 0.0000 24279.5070 -37121.6785 308.5471 -61401.1855 -36934.8250 310.5027 208.0096 214.1634 350614.0994 -0.3094 -0.8296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48260000 LDB: ============= START OF LOAD BALANCING ============== 88768.6 LDB: ============== END OF LOAD BALANCING =============== 88768.6 LDB: =============== DONE WITH MIGRATION ================ 88768.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88769 LDB: Largest compute 3083 load 0.047276 is 14.4% of average load 0.328869 LDB: Average compute 0.011218 is 3.4% of average load 0.328869 LDB: TIME 88769 LOAD: AVG 0.328869 MAX 0.354444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88769 LOAD: AVG 0.328869 MAX 0.354444 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88769 LOAD: AVG 0.328869 MAX 0.346571 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88769 LDB: =============== DONE WITH MIGRATION ================ 88769 Info: useSync: 1 useProxySync: 0 PRESSURE: 48260500 403.699 181.572 303.817 181.572 -225.584 8.17747 303.817 8.17747 393.376 GPRESSURE: 48260500 453.155 -24.3701 303.241 161.776 -230.128 113.224 232.121 -94.845 398.549 PRESSAVG: 48260500 -28.2016 7.89889 14.2504 7.89889 14.4758 -24.1114 14.2504 -24.1114 -9.95878 GPRESSAVG: 48260500 -27.9213 5.57601 12.1848 6.31081 13.9613 -20.7989 12.5767 -23.6409 -9.92588 TIMING: 48260500 CPU: 88769.8, 0.00930503/step Wall: 88769.8, 0.00930503/step, 4.49614 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48260500 1962.7006 10385.7317 6914.9130 89.8192 -81412.1067 695.5092 0.0000 0.0000 24592.9235 -36770.5094 312.5301 -61363.4329 -36594.6760 310.3492 190.4970 207.1923 351014.8139 -7.8949 -7.9620 PRESSURE: 48261000 -28.779 -351.037 -114.613 -351.037 153.569 -76.4249 -114.613 -76.4249 -98.7788 GPRESSURE: 48261000 -7.17786 -171.474 -167.249 -177.158 218.814 -110.793 -40.3704 33.1261 -141.89 PRESSAVG: 48261000 27.1166 -0.238581 -54.464 -0.238581 9.88594 -40.6891 -54.464 -40.6891 -12.5625 GPRESSAVG: 48261000 24.6007 -0.169176 -54.9502 -0.871769 10.6836 -40.1541 -54.2341 -42.4198 -11.977 TIMING: 48261000 CPU: 88774.5, 0.00925433/step Wall: 88774.5, 0.00925433/step, 4.47036 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48261000 1896.4675 10372.6167 6885.9505 86.7370 -81157.2604 534.0703 0.0000 0.0000 24649.9454 -36731.4731 313.2547 -61381.4184 -36547.9409 311.7305 8.6706 23.2485 349986.4631 8.1467 7.7691 PRESSURE: 48261500 -120.05 44.7231 214.809 44.7231 -473.067 -70.5362 214.809 -70.5362 -229.398 GPRESSURE: 48261500 -132.211 69.6926 139.884 12.4978 -428.649 -180.642 110.643 -244.792 -260.765 PRESSAVG: 48261500 -65.8835 6.78489 -20.7724 6.78489 74.774 -8.55555 -20.7724 -8.55555 -15.6153 GPRESSAVG: 48261500 -66.9443 8.39557 -17.5083 7.65471 72.8472 -10.2572 -21.0733 -7.25823 -14.1801 TIMING: 48261500 CPU: 88779.1, 0.00933943/step Wall: 88779.1, 0.00933943/step, 4.51017 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48261500 1899.2895 10444.8065 6937.8247 99.5509 -81070.3129 476.4561 0.0000 0.0000 24417.9120 -36794.4731 310.3060 -61212.3851 -36620.0105 311.7176 -274.1718 -273.8749 351428.4149 -2.2416 -2.7591 LDB: ============= START OF LOAD BALANCING ============== 88783.4 LDB: ============== END OF LOAD BALANCING =============== 88783.4 LDB: =============== DONE WITH MIGRATION ================ 88783.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88783.8 LDB: Largest compute 454 load 0.044818 is 13.6% of average load 0.330050 LDB: Average compute 0.011237 is 3.4% of average load 0.330050 LDB: TIME 88783.8 LOAD: AVG 0.33005 MAX 0.355513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88783.8 LOAD: AVG 0.33005 MAX 0.355513 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88783.8 LOAD: AVG 0.33005 MAX 0.347601 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88783.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88783.8 PRESSURE: 48262000 -35.505 261.125 -349.028 261.125 -281.983 17.144 -349.028 17.144 -33.565 GPRESSURE: 48262000 -126.088 257.842 -302.63 222.486 -190.817 24.6705 -360.927 121.207 -1.57798 PRESSAVG: 48262000 -47.7746 -25.639 -16.2957 -25.639 71.4678 -7.60996 -16.2957 -7.60996 4.07996 GPRESSAVG: 48262000 -48.3781 -25.326 -17.3003 -27.2698 71.3084 -8.98655 -15.7901 -8.99064 2.99666 TIMING: 48262000 CPU: 88783.8, 0.00928799/step Wall: 88783.8, 0.00928799/step, 4.48403 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48262000 1899.4517 10512.8732 6942.9100 96.1914 -81277.7810 466.0169 0.0000 0.0000 24540.4015 -36819.9363 311.8626 -61360.3378 -36652.1452 311.1085 -117.0177 -106.1610 350137.3928 9.2577 8.6423 PRESSURE: 48262500 107.41 473.531 268.551 473.531 -112.294 -18.935 268.551 -18.935 -134.238 GPRESSURE: 48262500 -67.0055 439.826 205.933 348.476 34.5757 1.25174 256.286 -162.201 -40.5412 PRESSAVG: 48262500 36.8388 18.3658 -89.212 18.3658 -3.58185 18.5769 -89.212 18.5769 -26.1208 GPRESSAVG: 48262500 36.9056 18.288 -87.7546 18.8378 -3.17004 17.9484 -89.1379 19.6584 -24.4244 TIMING: 48262500 CPU: 88788.4, 0.00926298/step Wall: 88788.4, 0.00926298/step, 4.47067 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48262500 1843.0183 10514.7951 6909.9416 75.1152 -81134.0386 466.1983 0.0000 0.0000 24371.1310 -36953.8392 309.7115 -61324.9702 -36781.5060 311.4178 -46.3737 -24.3236 350369.1844 2.3787 3.1037 PRESSURE: 48263000 307.938 -48.323 -108.048 -48.323 558.599 149.966 -108.048 149.966 263.463 GPRESSURE: 48263000 365.237 121.508 -7.83272 67.2679 476.549 53.479 -70.2022 168.753 317.271 PRESSAVG: 48263000 -34.5984 44.4019 7.57257 44.4019 6.39268 -18.3457 7.57257 -18.3457 -0.305953 GPRESSAVG: 48263000 -33.6599 45.9067 7.47999 43.7429 4.1915 -17.6958 7.24996 -16.032 0.644436 TIMING: 48263000 CPU: 88793, 0.00927619/step Wall: 88793, 0.00927619/step, 4.47576 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48263000 1897.0488 10507.1897 6918.3138 100.9389 -81515.2981 770.4838 0.0000 0.0000 24452.9152 -36868.4079 310.7508 -61321.3231 -36687.8140 311.6375 376.6667 386.3522 349148.8007 -9.5039 -9.6080 LDB: ============= START OF LOAD BALANCING ============== 88798.3 LDB: ============== END OF LOAD BALANCING =============== 88798.3 LDB: =============== DONE WITH MIGRATION ================ 88798.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88798.7 LDB: Largest compute 454 load 0.047969 is 14.6% of average load 0.328640 LDB: Average compute 0.011206 is 3.4% of average load 0.328640 LDB: TIME 88798.7 LOAD: AVG 0.32864 MAX 0.357981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88798.7 LOAD: AVG 0.32864 MAX 0.357981 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88798.7 LOAD: AVG 0.32864 MAX 0.346187 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88798.7 LDB: =============== DONE WITH MIGRATION ================ 88798.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48263500 315.226 -297.573 -97.3451 -297.573 -4.62663 -75.5138 -97.3451 -75.5138 393.116 GPRESSURE: 48263500 324.268 -276.34 29.986 -309.758 -56.5134 -118.605 -73.9519 -52.5264 462.504 PRESSAVG: 48263500 -9.14386 14.5284 -41.8165 14.5284 21.7834 0.903727 -41.8165 0.903727 -17.4652 GPRESSAVG: 48263500 -9.38269 12.2529 -40.157 14.2622 21.7771 1.65021 -42.8405 -1.84148 -16.2348 TIMING: 48263500 CPU: 88797.7, 0.00930786/step Wall: 88797.7, 0.00930786/step, 4.48975 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48263500 1914.8798 10388.4265 6917.3578 93.4824 -81638.3181 739.2037 0.0000 0.0000 24501.4968 -37083.4712 311.3682 -61584.9680 -36917.2067 310.4262 234.5718 243.4193 349925.5130 -1.6085 -1.2801 PRESSURE: 48264000 1.27622 93.2543 -158.858 93.2543 163.327 245.7 -158.858 245.7 197.988 GPRESSURE: 48264000 -72.4587 -2.09296 -118.663 192.895 199.711 158.214 -103.29 226.83 338.872 PRESSAVG: 48264000 -6.95031 31.6014 -10.9871 31.6014 -13.4731 24.5673 -10.9871 24.5673 24.0314 GPRESSAVG: 48264000 -6.23451 30.3334 -10.9878 30.0829 -13.9993 25.2604 -9.66888 25.929 23.3394 TIMING: 48264000 CPU: 88802.3, 0.00925407/step Wall: 88802.3, 0.00925408/step, 4.46252 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48264000 1867.9256 10383.0178 6888.1852 98.0818 -81839.9203 994.1210 0.0000 0.0000 24571.8996 -37036.6893 312.2629 -61608.5889 -36861.6027 310.1484 120.8635 155.3749 351570.4126 1.2027 1.0352 PRESSURE: 48264500 504.251 -135.637 -311.34 -135.637 483.689 -230.634 -311.34 -230.634 -43.9205 GPRESSURE: 48264500 495.894 -41.2763 -261.499 -170.951 489.619 -179.051 -287.108 10.1982 -39.2335 PRESSAVG: 48264500 -20.7264 67.3789 -0.527035 67.3789 -39.8158 39.7119 -0.527035 39.7119 -6.16505 GPRESSAVG: 48264500 -21.0883 67.2012 0.518124 67.3168 -38.8221 39.4086 0.475934 36.5559 -6.21491 TIMING: 48264500 CPU: 88807, 0.00925516/step Wall: 88807, 0.00925516/step, 4.46176 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48264500 1860.6700 10569.2062 6872.4733 93.8012 -81189.1529 629.2782 0.0000 0.0000 24408.8243 -36754.8996 310.1905 -61163.7239 -36574.4768 310.7688 314.6731 315.4265 350949.5735 -22.2358 -22.0418 LDB: ============= START OF LOAD BALANCING ============== 88813.1 LDB: ============== END OF LOAD BALANCING =============== 88813.1 LDB: =============== DONE WITH MIGRATION ================ 88813.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88813.5 LDB: Largest compute 732 load 0.046285 is 14.0% of average load 0.330338 LDB: Average compute 0.011236 is 3.4% of average load 0.330338 LDB: TIME 88813.5 LOAD: AVG 0.330338 MAX 0.353003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88813.5 LOAD: AVG 0.330338 MAX 0.353003 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88813.5 LOAD: AVG 0.330338 MAX 0.347536 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88813.5 LDB: =============== DONE WITH MIGRATION ================ 88813.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48265000 WRITING COORDINATES TO RESTART FILE AT STEP 48265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48265000 162.454 -145.404 251.59 -145.404 -99.5527 75.7178 251.59 75.7178 -174.607 GPRESSURE: 48265000 60.7823 -36.2218 76.4552 -305.962 79.6921 14.02 167.722 -13.938 -122.754 PRESSAVG: 48265000 69.4406 55.1771 -85.3822 55.1771 -9.14147 -19.7294 -85.3822 -19.7294 -18.7452 GPRESSAVG: 48265000 70.3478 53.8968 -85.3622 55.8198 -8.80874 -20.2559 -85.9986 -21.1814 -18.3369 TIMING: 48265000 CPU: 88811.6, 0.00933965/step Wall: 88811.6, 0.00933965/step, 4.50119 hours remaining, 3950.851562 MB of memory 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 1890.6362 10368.5232 6895.0901 84.3479 -81345.8434 515.1848 0.0000 0.0000 24453.9287 -37138.1324 310.7637 -61592.0611 -36961.3707 311.0263 -37.2353 5.9068 350799.1978 13.8513 14.4007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48265000 PRESSURE: 48265500 351.944 -50.756 -29.6876 -50.756 294.59 99.3727 -29.6876 99.3727 449.547 GPRESSURE: 48265500 344.795 91.1923 -98.9412 -29.6231 229.984 58.8023 -50.3416 108.388 570.712 PRESSAVG: 48265500 44.0469 -9.72685 -32.7479 -9.72685 -7.94731 4.15287 -32.7479 4.15287 -10.9157 GPRESSAVG: 48265500 41.6538 -8.76658 -33.6469 -9.23876 -8.26724 4.08727 -30.5014 6.35645 -10.8774 TIMING: 48265500 CPU: 88816.2, 0.00923804/step Wall: 88816.2, 0.00923804/step, 4.45094 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48265500 1935.9493 10598.9822 6914.3166 85.2808 -81387.3256 658.0454 0.0000 0.0000 24421.5509 -36773.2004 310.3522 -61194.7513 -36597.9312 311.4529 365.3604 381.8303 351655.5218 8.3946 7.5031 PRESSURE: 48266000 -131.936 -284.314 36.6678 -284.314 -209.32 -26.3334 36.6678 -26.3334 -97.3862 GPRESSURE: 48266000 -55.2812 -247.509 100.575 -46.5175 -255.823 -101.197 -108.107 -9.95069 -132.948 PRESSAVG: 48266000 10.7724 -6.14953 -24.6186 -6.14953 -52.8353 15.2956 -24.6186 15.2956 -27.8381 GPRESSAVG: 48266000 11.4024 -6.45709 -24.05 -8.45953 -51.5935 16.0474 -26.2538 16.1879 -28.016 TIMING: 48266000 CPU: 88820.9, 0.00927346/step Wall: 88820.9, 0.00927346/step, 4.46671 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48266000 1887.6240 10507.5246 6910.8421 91.9144 -81248.1058 579.1814 0.0000 0.0000 24386.8854 -36884.1338 309.9117 -61271.0193 -36714.2822 310.8723 -146.2141 -148.0174 350349.0529 -23.3003 -22.7357 PRESSURE: 48266500 -905.89 -54.7579 194.09 -54.7579 261.899 407.139 194.09 407.139 -3.8562 GPRESSURE: 48266500 -731.063 71.6889 122.786 -132.827 240.851 271.752 167.468 447.03 -100.717 PRESSAVG: 48266500 -4.22117 20.0523 13.8098 20.0523 -12.3767 -5.08465 13.8098 -5.08465 -8.87427 GPRESSAVG: 48266500 -5.20323 20.7948 13.4794 19.9883 -13.8901 -4.74429 13.6523 -4.89398 -6.61184 TIMING: 48266500 CPU: 88825.5, 0.00927783/step Wall: 88825.5, 0.00927784/step, 4.46754 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48266500 1891.3392 10477.2953 6912.1055 109.9675 -81318.8605 530.2846 0.0000 0.0000 24381.5253 -37016.3431 309.8436 -61397.8684 -36831.9163 310.7283 -215.9492 -196.9763 350040.7909 -8.4907 -8.5684 LDB: ============= START OF LOAD BALANCING ============== 88828 LDB: ============== END OF LOAD BALANCING =============== 88828 LDB: =============== DONE WITH MIGRATION ================ 88828 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88828.4 LDB: Largest compute 732 load 0.045023 is 13.7% of average load 0.329814 LDB: Average compute 0.011266 is 3.4% of average load 0.329814 LDB: TIME 88828.4 LOAD: AVG 0.329814 MAX 0.354587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88828.4 LOAD: AVG 0.329814 MAX 0.354587 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88828.4 LOAD: AVG 0.329814 MAX 0.347547 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88828.4 LDB: =============== DONE WITH MIGRATION ================ 88828.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48267000 55.401 118.549 -20.8958 118.549 -260.426 43.1225 -20.8958 43.1225 -236.388 GPRESSURE: 48267000 80.503 79.1941 9.17274 175.803 -191.48 92.4034 -117.866 43.3188 -320.127 PRESSAVG: 48267000 3.57867 5.60673 -27.0248 5.60673 37.6936 0.463195 -27.0248 0.463195 15.7583 GPRESSAVG: 48267000 4.79827 5.47784 -25.5593 6.18988 36.6003 -0.0352229 -27.7618 -1.48102 17.2657 TIMING: 48267000 CPU: 88830.2, 0.00928429/step Wall: 88830.2, 0.0092843/step, 4.46936 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48267000 1923.9657 10450.3114 6945.5761 96.3795 -81185.4610 499.4146 0.0000 0.0000 24398.5123 -36871.3013 310.0595 -61269.8136 -36692.8525 310.6274 -147.1375 -143.7013 350156.8355 19.0102 19.5548 PRESSURE: 48267500 760.288 -171.846 5.28718 -171.846 59.0818 40.6265 5.28718 40.6265 145.904 GPRESSURE: 48267500 764.071 69.9162 -7.08335 -196.475 96.9929 69.1838 -116.188 121.809 231.908 PRESSAVG: 48267500 29.1467 6.24244 -64.5133 6.24244 -32.2663 -10.7754 -64.5133 -10.7754 6.12772 GPRESSAVG: 48267500 29.3263 7.86004 -64.4484 7.04088 -31.7546 -10.7445 -64.2922 -9.08396 6.61467 TIMING: 48267500 CPU: 88834.8, 0.00924479/step Wall: 88834.8, 0.00924479/step, 4.44905 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48267500 1926.8985 10458.9381 6888.4153 94.1920 -81375.6283 706.6348 0.0000 0.0000 24550.6467 -36749.9029 311.9928 -61300.5496 -36560.9988 311.5209 321.7581 364.3240 350020.7875 1.0027 1.3955 PRESSURE: 48268000 -169.481 -482.865 -25.2356 -482.865 -23.5002 -226.973 -25.2356 -226.973 -395.237 GPRESSURE: 48268000 -215.66 -402.952 167.605 -392.433 87.2547 -223.928 -115.029 -126.045 -453.808 PRESSAVG: 48268000 11.9776 -8.84979 -75.8797 -8.84979 -3.90648 1.23517 -75.8797 1.23517 -0.814914 GPRESSAVG: 48268000 11.7408 -7.74706 -76.3253 -8.10396 -2.85736 1.53379 -75.2048 -0.780922 -0.269418 TIMING: 48268000 CPU: 88839.4, 0.00932745/step Wall: 88839.4, 0.00932745/step, 4.48754 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48268000 1937.7862 10381.1880 6889.0479 91.1807 -81554.7041 645.9525 0.0000 0.0000 24646.3505 -36963.1984 313.2090 -61609.5489 -36792.1492 311.1504 -196.0729 -194.0712 351055.2978 2.4187 2.8713 LDB: ============= START OF LOAD BALANCING ============== 88842.8 LDB: ============== END OF LOAD BALANCING =============== 88842.8 LDB: =============== DONE WITH MIGRATION ================ 88842.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88843.2 LDB: Largest compute 732 load 0.044633 is 13.6% of average load 0.327598 LDB: Average compute 0.011212 is 3.4% of average load 0.327598 LDB: TIME 88843.2 LOAD: AVG 0.327598 MAX 0.350234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88843.2 LOAD: AVG 0.327598 MAX 0.350234 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88843.2 LOAD: AVG 0.327598 MAX 0.345123 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88843.2 LDB: =============== DONE WITH MIGRATION ================ 88843.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48268500 46.2716 -294.821 3.01644 -294.821 80.3393 -122.276 3.01644 -122.276 506.063 GPRESSURE: 48268500 79.5942 -217.342 15.7845 -456.926 128.471 -249.821 103.033 91.1235 497.819 PRESSAVG: 48268500 -6.12786 47.5402 17.7451 47.5402 48.4288 5.78267 17.7451 5.78267 18.3775 GPRESSAVG: 48268500 -6.47831 46.6711 19.1263 48.8103 46.8445 6.99954 16.3907 5.68811 18.7068 TIMING: 48268500 CPU: 88844.1, 0.00926855/step Wall: 88844.1, 0.00926855/step, 4.45792 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48268500 1911.7068 10430.3030 6895.9875 95.0409 -81502.3667 709.8344 0.0000 0.0000 24296.5175 -37162.9766 308.7633 -61459.4941 -36984.1591 311.2689 210.8911 235.2948 350553.8459 20.2261 19.6910 PRESSURE: 48269000 -89.3984 227.411 -290.762 227.411 121.503 265.488 -290.762 265.488 85.4201 GPRESSURE: 48269000 -51.0322 104.439 -189.664 249.401 86.5025 211.293 -326.743 195.292 58.3814 PRESSAVG: 48269000 14.8952 6.27722 -19.1243 6.27722 3.29194 -16.2914 -19.1243 -16.2914 -11.1917 GPRESSAVG: 48269000 13.8488 7.00719 -21.1671 5.27847 1.02605 -18.0651 -16.9867 -18.4414 -11.0745 TIMING: 48269000 CPU: 88848.7, 0.00921799/step Wall: 88848.7, 0.00921799/step, 4.43232 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48269000 1911.4846 10580.9262 6909.9607 82.1871 -81554.7877 662.6542 0.0000 0.0000 24599.3576 -36808.2173 312.6118 -61407.5749 -36632.2272 310.4747 39.1749 31.2839 350583.6767 2.3318 1.2668 PRESSURE: 48269500 145.41 29.2489 -215.575 29.2489 -130.047 -87.1361 -215.575 -87.1361 -677.154 GPRESSURE: 48269500 92.8738 -149.156 -216.491 -1.49262 -159.607 -90.3959 -359.739 -72.7213 -554.388 PRESSAVG: 48269500 -1.81984 -20.8265 -19.135 -20.8265 10.6174 -19.4643 -19.135 -19.4643 -0.758677 GPRESSAVG: 48269500 -1.93456 -20.647 -18.9942 -19.7535 8.24471 -18.9693 -19.4057 -17.9483 -1.5969 TIMING: 48269500 CPU: 88853.3, 0.00928816/step Wall: 88853.3, 0.00928816/step, 4.46477 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48269500 1929.8860 10614.8754 6897.7475 98.3198 -81611.8564 737.1985 0.0000 0.0000 24473.9658 -36859.8634 311.0183 -61333.8292 -36689.1230 311.5155 -220.5970 -207.0402 351448.8666 2.6796 1.5711 LDB: ============= START OF LOAD BALANCING ============== 88857.6 LDB: ============== END OF LOAD BALANCING =============== 88857.6 LDB: =============== DONE WITH MIGRATION ================ 88857.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88858 LDB: Largest compute 454 load 0.044467 is 13.5% of average load 0.328744 LDB: Average compute 0.011199 is 3.4% of average load 0.328744 LDB: TIME 88858 LOAD: AVG 0.328744 MAX 0.353476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88858 LOAD: AVG 0.328744 MAX 0.353476 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88858 LOAD: AVG 0.328744 MAX 0.346581 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88858 LDB: =============== DONE WITH MIGRATION ================ 88858 Info: useSync: 1 useProxySync: 0 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 305.579 53.9782 298.55 53.9782 454.171 199.303 298.55 199.303 -277.442 GPRESSURE: 48270000 196.067 28.5126 307.291 40.9039 409.083 34.0729 217.214 81.2966 -91.1712 PRESSAVG: 48270000 -37.0415 3.51008 -27.9919 3.51008 -0.238859 -2.86784 -27.9919 -2.86784 10.7829 GPRESSAVG: 48270000 -37.7244 4.73448 -28.1018 1.01979 1.36011 -4.40443 -30.2499 -2.10902 9.12639 TIMING: 48270000 CPU: 88858, 0.00932981/step Wall: 88858, 0.00932981/step, 4.48349 hours remaining, 3950.851562 MB of memory 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 1954.1522 10338.6829 6935.1193 100.2373 -81179.2311 640.4226 0.0000 0.0000 24647.6404 -36562.9763 313.2254 -61210.6167 -36387.4520 311.1322 160.7693 171.3263 351007.1561 -8.8325 -9.0793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48270000 PRESSURE: 48270500 -323.883 115.937 263.541 115.937 -640.203 -111.381 263.541 -111.381 -488.823 GPRESSURE: 48270500 -353.111 -72.0632 308.272 -40.7936 -549.893 -228.45 327.179 -145.053 -429.861 PRESSAVG: 48270500 -6.70592 -18.8638 -58.0469 -18.8638 0.831902 -54.1617 -58.0469 -54.1617 5.47653 GPRESSAVG: 48270500 -6.21747 -21.6899 -58.034 -16.6371 -1.22515 -53.7651 -58.2301 -54.389 5.66835 TIMING: 48270500 CPU: 88862.6, 0.00926756/step Wall: 88862.6, 0.00926756/step, 4.45229 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48270500 1915.9218 10475.9228 6858.9378 91.0875 -81140.6700 496.9244 0.0000 0.0000 24441.4902 -36860.3854 310.6056 -61301.8756 -36688.6275 311.5301 -484.3032 -444.2883 351208.5943 -0.1325 -0.5914 PRESSURE: 48271000 -297.517 -134.293 -153.249 -134.293 -496.464 -214.479 -153.249 -214.479 -253.225 GPRESSURE: 48271000 -210.758 -203.371 14.2499 -66.4984 -410.752 -196.801 -27.4679 -228.178 -315.748 PRESSAVG: 48271000 -17.5792 -46.8745 -38.666 -46.8745 -43.0415 -21.9792 -38.666 -21.9792 8.79427 GPRESSAVG: 48271000 -18.6232 -44.6436 -38.6358 -46.7238 -41.3019 -21.848 -39.6249 -23.9138 8.4534 TIMING: 48271000 CPU: 88867.3, 0.00926226/step Wall: 88867.3, 0.00926227/step, 4.44846 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48271000 1928.3914 10511.5732 6859.9696 81.4132 -81612.6371 765.0897 0.0000 0.0000 24464.8572 -37001.3427 310.9026 -61466.2000 -36816.7109 310.7255 -349.0687 -312.4191 352526.0421 -17.2755 -17.1572 LDB: ============= START OF LOAD BALANCING ============== 88872.5 LDB: ============== END OF LOAD BALANCING =============== 88872.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88872.5 LDB: ============= START OF LOAD BALANCING ============== 88872.9 LDB: Largest compute 3084 load 0.045734 is 13.9% of average load 0.329484 LDB: Average compute 0.011218 is 3.4% of average load 0.329484 LDB: TIME 88872.9 LOAD: AVG 0.329484 MAX 0.351942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88872.9 LOAD: AVG 0.329484 MAX 0.351942 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88872.9 LOAD: AVG 0.329484 MAX 0.347376 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88872.9 LDB: =============== DONE WITH MIGRATION ================ 88872.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48271500 -498.988 -129.783 -111.281 -129.783 494.411 -192.52 -111.281 -192.52 -321.056 GPRESSURE: 48271500 -396.927 -103.949 -79.9249 -120.698 301.897 -116.118 -190.197 -192.236 -213.824 PRESSAVG: 48271500 -49.6643 -41.1209 23.7981 -41.1209 18.8438 -45.377 23.7981 -45.377 4.24937 GPRESSAVG: 48271500 -48.4907 -42.869 24.0846 -39.8887 18.6738 -46.0434 23.4911 -44.2239 4.38088 TIMING: 48271500 CPU: 88871.9, 0.00929521/step Wall: 88871.9, 0.00929521/step, 4.46299 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48271500 1909.0059 10542.1554 6915.6342 89.5445 -81477.1691 557.4342 0.0000 0.0000 24541.4629 -36921.9320 311.8761 -61463.3949 -36748.6914 310.8581 -108.5444 -102.9513 351019.4171 -8.8570 -8.4787 PRESSURE: 48272000 -453.981 33.0617 121.585 33.0617 -78.0802 -72.316 121.585 -72.316 -289.541 GPRESSURE: 48272000 -487.596 80.9376 -48.7598 9.21707 -176.976 -139.071 76.6889 -279.871 -164.186 PRESSAVG: 48272000 -26.6986 -21.315 -33.7928 -21.315 39.4561 -5.65645 -33.7928 -5.65645 4.67266 GPRESSAVG: 48272000 -25.7809 -20.4549 -34.9104 -21.6362 39.3635 -6.23078 -32.0011 -6.37685 3.78014 TIMING: 48272000 CPU: 88876.6, 0.0092901/step Wall: 88876.6, 0.0092901/step, 4.45925 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48272000 1865.5797 10552.7987 6899.3800 86.0742 -81292.1459 533.2760 0.0000 0.0000 24331.2103 -37023.8270 309.2042 -61355.0372 -36842.2948 310.5864 -273.8676 -276.2527 350762.0781 5.8101 5.7876 PRESSURE: 48272500 -467.401 -286.825 -156.407 -286.825 -269.823 -197.772 -156.407 -197.772 335.354 GPRESSURE: 48272500 -451.758 -176.241 -94.9552 -257.813 -192.889 -176.591 121.127 -340.539 313.504 PRESSAVG: 48272500 -61.489 -14.264 3.29596 -14.264 42.4502 -67.0397 3.29596 -67.0397 -12.7707 GPRESSAVG: 48272500 -60.7708 -15.4908 4.73934 -16.2779 45.1066 -66.8207 6.34129 -68.1821 -11.9463 TIMING: 48272500 CPU: 88881.2, 0.0092909/step Wall: 88881.2, 0.0092909/step, 4.45834 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48272500 1943.7139 10413.8708 6891.7035 97.0390 -81374.1578 513.2647 0.0000 0.0000 24483.6147 -37030.9512 311.1410 -61514.5659 -36852.0265 310.2392 -133.9567 -110.3808 350019.7262 -10.6031 -9.2035 LDB: ============= START OF LOAD BALANCING ============== 88887.4 LDB: ============== END OF LOAD BALANCING =============== 88887.4 LDB: =============== DONE WITH MIGRATION ================ 88887.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88887.7 LDB: Largest compute 454 load 0.048678 is 14.8% of average load 0.328144 LDB: Average compute 0.011173 is 3.4% of average load 0.328144 LDB: TIME 88887.7 LOAD: AVG 0.328144 MAX 0.352991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88887.8 LOAD: AVG 0.328144 MAX 0.352991 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88887.8 LOAD: AVG 0.328144 MAX 0.345945 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88887.8 LDB: =============== DONE WITH MIGRATION ================ 88887.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48273000 -640.639 -41.4823 -241.255 -41.4823 -681.95 -331.22 -241.255 -331.22 -527.725 GPRESSURE: 48273000 -615.952 16.867 -248.404 -142.655 -572.668 -233.815 -334.606 -325.172 -565.008 PRESSAVG: 48273000 20.8987 12.9494 10.5073 12.9494 -43.0945 -55.7801 10.5073 -55.7801 -20.0657 GPRESSAVG: 48273000 21.0172 14.8416 11.1341 13.394 -43.4841 -55.5405 11.6256 -55.2937 -20.3583 TIMING: 48273000 CPU: 88885.9, 0.00931625/step Wall: 88885.9, 0.00931625/step, 4.46921 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48273000 1910.9540 10525.2404 6904.7790 83.6253 -81483.1949 689.7943 0.0000 0.0000 24580.7001 -36788.1018 312.3747 -61368.8019 -36613.2476 311.2757 -616.7712 -584.5427 352526.2535 -14.0872 -14.2750 PRESSURE: 48273500 125.327 192.014 -84.7131 192.014 17.8824 92.03 -84.7131 92.03 -158.067 GPRESSURE: 48273500 142.215 130.313 12.8998 226.342 -59.1065 -30.404 -63.3383 40.1202 -19.0276 PRESSAVG: 48273500 46.8 4.87062 -38.8254 4.87062 -6.22988 -41.2025 -38.8254 -41.2025 -4.17221 GPRESSAVG: 48273500 47.3518 5.06689 -40.1773 6.14646 -5.5803 -43.0786 -36.8861 -42.5308 -2.47457 TIMING: 48273500 CPU: 88890.5, 0.00928703/step Wall: 88890.5, 0.00928703/step, 4.45391 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48273500 1943.1003 10540.3640 6861.5912 95.1567 -81443.8626 546.4074 0.0000 0.0000 24434.4801 -37022.7628 310.5166 -61457.2429 -36850.2689 312.2813 -4.9524 21.3604 350283.0423 12.1326 13.0990 PRESSURE: 48274000 220.95 37.9303 -59.1054 37.9303 333.198 -186.338 -59.1054 -186.338 231.972 GPRESSURE: 48274000 271.024 190.138 -100.611 69.2904 259.37 -252.784 -42.9653 -211.083 256.641 PRESSAVG: 48274000 22.3137 68.9207 23.6851 68.9207 -44.2584 -0.825862 23.6851 -0.825862 16.2128 GPRESSAVG: 48274000 21.8627 69.1872 22.684 66.8374 -45.2044 -2.62485 22.3488 0.127159 14.8174 TIMING: 48274000 CPU: 88895.2, 0.00934594/step Wall: 88895.2, 0.00934594/step, 4.48086 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48274000 1862.0884 10482.3107 6841.6151 75.5989 -81518.1737 694.7223 0.0000 0.0000 24531.8284 -37030.0100 311.7537 -61561.8384 -36859.3159 311.0579 262.0400 262.3451 350601.5351 -1.9106 -2.8414 PRESSURE: 48274500 -163.031 -110.054 -108.763 -110.054 354.122 -92.0354 -108.763 -92.0354 144.938 GPRESSURE: 48274500 -47.0796 -69.6303 -2.35896 52.7033 339.015 -108.049 -34.026 56.3936 97.8067 PRESSAVG: 48274500 70.9165 35.6121 -0.0468868 35.6121 -32.1117 -20.5691 -0.0468868 -20.5691 -1.03295 GPRESSAVG: 48274500 72.1852 35.3454 -0.53029 36.8805 -32.047 -20.633 0.706972 -20.6342 -0.286229 TIMING: 48274500 CPU: 88899.8, 0.00932963/step Wall: 88899.8, 0.00932963/step, 4.47174 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48274500 1911.3118 10518.1772 6930.2499 90.5560 -81662.0429 602.7146 0.0000 0.0000 24487.4806 -37121.5527 311.1901 -61609.0334 -36945.4465 310.4130 112.0097 129.9141 350603.7134 12.5906 13.2840 LDB: ============= START OF LOAD BALANCING ============== 88902.3 LDB: ============== END OF LOAD BALANCING =============== 88902.3 LDB: =============== DONE WITH MIGRATION ================ 88902.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88902.7 LDB: Largest compute 454 load 0.043288 is 13.2% of average load 0.328914 LDB: Average compute 0.011237 is 3.4% of average load 0.328914 LDB: TIME 88902.7 LOAD: AVG 0.328914 MAX 0.352883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88902.7 LOAD: AVG 0.328914 MAX 0.352883 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88902.7 LOAD: AVG 0.328914 MAX 0.346734 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88902.7 LDB: =============== DONE WITH MIGRATION ================ 88902.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48275000 -204.565 -259.782 -13.0279 -259.782 -345.042 46.4739 -13.0279 46.4739 304.352 GPRESSURE: 48275000 -76.1339 -202.031 95.2088 -117.059 -384.563 242.481 -229.955 121.771 272.8 PRESSAVG: 48275000 -0.884108 -18.8144 -22.5892 -18.8144 -28.6754 -45.4734 -22.5892 -45.4734 1.20043 GPRESSAVG: 48275000 -2.3249 -16.6172 -22.062 -20.8302 -30.1905 -44.8834 -24.4232 -44.0627 0.479174 TIMING: 48275000 CPU: 88904.5, 0.00938829/step Wall: 88904.5, 0.00938829/step, 4.49856 hours remaining, 3950.851562 MB of memory 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 1908.6654 10539.3123 6910.2567 74.9724 -81655.1540 645.8184 0.0000 0.0000 24610.9408 -36965.1881 312.7590 -61576.1289 -36783.9836 310.4360 -81.7515 -62.6323 351245.4391 -9.4530 -10.6788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48275000 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: 48275500 462.605 438.183 -426.37 438.183 36.1786 28.9965 -426.37 28.9965 -314.767 GPRESSURE: 48275500 409.359 362.357 -328.471 261.667 174.884 -75.8668 -370.706 -3.83326 -333.622 PRESSAVG: 48275500 14.0466 1.95998 6.38342 1.95998 -67.3878 9.39191 6.38342 9.39191 -6.27633 GPRESSAVG: 48275500 14.8814 -0.472528 8.66196 4.76344 -66.4415 7.69611 6.09349 6.01014 -5.83799 TIMING: 48275500 CPU: 88909.2, 0.00936237/step Wall: 88909.2, 0.00936237/step, 4.48484 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48275500 1906.6480 10521.4292 6924.4238 88.2410 -81662.9492 918.4118 0.0000 0.0000 24373.9922 -36929.8031 309.7479 -61303.7953 -36755.3210 311.4787 61.3386 83.5402 350767.6317 -19.8725 -19.1327 PRESSURE: 48276000 132.498 151.085 181.086 151.085 488.056 -163.717 181.086 -163.717 263.959 GPRESSURE: 48276000 10.3107 125.562 171.772 6.5063 525.276 -235.288 187.402 -233.362 353.579 PRESSAVG: 48276000 27.2622 -2.70419 69.518 -2.70419 -38.3996 -6.33686 69.518 -6.33686 24.4433 GPRESSAVG: 48276000 26.4304 -1.22727 67.2054 -2.49605 -39.536 -6.06141 69.4946 -9.41254 26.3715 TIMING: 48276000 CPU: 88913.9, 0.00941056/step Wall: 88913.9, 0.00941056/step, 4.50661 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48276000 1934.5755 10300.7618 6916.0248 99.1384 -81696.0939 794.5626 0.0000 0.0000 24488.7644 -37162.2664 311.2064 -61651.0307 -36983.9781 310.5005 294.8379 296.3883 350425.1734 4.4353 4.4219 LDB: ============= START OF LOAD BALANCING ============== 88917.3 LDB: ============== END OF LOAD BALANCING =============== 88917.3 LDB: =============== DONE WITH MIGRATION ================ 88917.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88917.7 LDB: Largest compute 3084 load 0.050589 is 15.4% of average load 0.328781 LDB: Average compute 0.011195 is 3.4% of average load 0.328781 LDB: TIME 88917.7 LOAD: AVG 0.328781 MAX 0.356938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88917.7 LOAD: AVG 0.328781 MAX 0.356938 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88917.7 LOAD: AVG 0.328781 MAX 0.346225 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88917.7 LDB: =============== DONE WITH MIGRATION ================ 88917.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48276500 251.681 -1.38382 277.235 -1.38382 148.226 28.4925 277.235 28.4925 393.186 GPRESSURE: 48276500 208.634 -141.598 234.179 -86.2074 124.604 122.788 236.332 93.0241 493.444 PRESSAVG: 48276500 -49.735 -22.1599 -18.9171 -22.1599 18.5925 11.2134 -18.9171 11.2134 9.92465 GPRESSAVG: 48276500 -50.8439 -22.169 -19.6464 -21.5042 17.8372 11.9296 -17.212 12.1508 8.01614 TIMING: 48276500 CPU: 88918.6, 0.00933568/step Wall: 88918.6, 0.00933568/step, 4.46946 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48276500 1853.3632 10401.9153 6882.5334 88.4687 -81487.5285 656.3678 0.0000 0.0000 24681.6809 -36923.1992 313.6580 -61604.8801 -36749.9990 310.4985 264.3644 275.5607 351560.5298 -7.0726 -8.3302 PRESSURE: 48277000 -455.075 -13.86 -122.254 -13.86 -99.8472 -327.307 -122.254 -327.307 -151.43 GPRESSURE: 48277000 -506.139 3.61868 -171.108 -68.0973 -8.02471 -365.389 -6.3503 -377.237 -145.034 PRESSAVG: 48277000 42.2139 49.5595 -12.6546 49.5595 -8.69429 -22.0623 -12.6546 -22.0623 -21.8962 GPRESSAVG: 48277000 42.6477 50.1643 -9.42789 51.751 -7.40692 -22.9411 -12.5538 -21.8931 -23.1474 TIMING: 48277000 CPU: 88923.2, 0.00925562/step Wall: 88923.2, 0.00925562/step, 4.42984 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48277000 1893.2595 10468.3498 6956.6104 91.1699 -81312.6733 393.3331 0.0000 0.0000 24217.2295 -37292.7212 307.7557 -61509.9507 -37116.2552 310.2094 -235.4508 -219.7325 349750.5106 3.8745 4.0311 PRESSURE: 48277500 125.246 54.3188 -172.273 54.3188 222.642 142.159 -172.273 142.159 -651.425 GPRESSURE: 48277500 74.4475 74.2419 -177.026 -125.889 133.59 87.6675 -146.887 158.62 -453.452 PRESSAVG: 48277500 -54.9297 -37.3916 17.292 -37.3916 71.0794 -17.7932 17.292 -17.7932 -1.9136 GPRESSAVG: 48277500 -55.3428 -37.6838 16.4718 -35.998 70.6414 -15.9965 16.883 -18.229 -0.5617 TIMING: 48277500 CPU: 88927.9, 0.00936838/step Wall: 88927.9, 0.00936838/step, 4.48251 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48277500 1952.4498 10446.0974 6927.8639 81.4539 -81471.4809 489.4260 0.0000 0.0000 24434.1054 -37140.0846 310.5118 -61574.1899 -36962.5645 310.0104 -101.1791 -81.8051 350432.2975 4.7453 4.9123 LDB: ============= START OF LOAD BALANCING ============== 88932.2 LDB: ============== END OF LOAD BALANCING =============== 88932.2 LDB: =============== DONE WITH MIGRATION ================ 88932.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88932.6 LDB: Largest compute 454 load 0.043999 is 13.4% of average load 0.327259 LDB: Average compute 0.011195 is 3.4% of average load 0.327259 LDB: TIME 88932.6 LOAD: AVG 0.327259 MAX 0.359284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88932.6 LOAD: AVG 0.327259 MAX 0.359284 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88932.6 LOAD: AVG 0.327259 MAX 0.344447 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88932.6 LDB: =============== DONE WITH MIGRATION ================ 88932.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48278000 222.853 -226.261 -106.225 -226.261 1155.46 337.315 -106.225 337.315 -101.698 GPRESSURE: 48278000 260.189 -270.352 -307.329 -163.377 960.58 228.969 -144.105 342.114 63.0259 PRESSAVG: 48278000 -50.4609 -16.3929 -68.4589 -16.3929 18.0875 -26.9532 -68.4589 -26.9532 -24.7345 GPRESSAVG: 48278000 -52.1482 -15.5714 -69.1279 -15.8571 17.8059 -25.907 -67.9038 -27.2733 -23.7623 TIMING: 48278000 CPU: 88932.6, 0.00933078/step Wall: 88932.6, 0.00933078/step, 4.46322 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48278000 1883.1355 10455.9367 6901.2259 92.7500 -81918.5982 896.1725 0.0000 0.0000 24542.2208 -37147.1567 311.8857 -61689.3776 -36980.0927 310.5455 425.5369 427.9317 349764.5765 -19.0360 -19.3682 PRESSURE: 48278500 355.152 -178.935 -330.959 -178.935 75.735 22.0297 -330.959 22.0297 -258.152 GPRESSURE: 48278500 294.585 -264.17 -289.621 -372.638 104.134 10.8474 -200.644 153.903 -178.394 PRESSAVG: 48278500 23.9573 -11.441 33.185 -11.441 50.3347 -70.1987 33.185 -70.1987 -5.09317 GPRESSAVG: 48278500 24.9991 -10.8638 32.8178 -11.7193 49.2419 -68.814 33.0882 -70.3206 -4.89085 TIMING: 48278500 CPU: 88937.2, 0.00930442/step Wall: 88937.2, 0.00930442/step, 4.44932 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48278500 1862.0910 10332.7502 6922.0635 96.1241 -81304.2554 625.0774 0.0000 0.0000 24328.3487 -37137.8005 309.1678 -61466.1492 -36961.3410 310.1334 57.5784 73.4419 349304.8222 23.0663 23.1167 PRESSURE: 48279000 182.005 138.461 28.0954 138.461 368.448 -380.867 28.0954 -380.867 290.444 GPRESSURE: 48279000 285.687 134.528 153.293 117.899 315.049 -298.745 -4.68924 -395.09 287.195 PRESSAVG: 48279000 5.28356 -60.4933 -8.51098 -60.4933 -1.98591 -51.7395 -8.51098 -51.7395 17.1331 GPRESSAVG: 48279000 4.46375 -60.6703 -9.10187 -60.9114 -2.45422 -50.5385 -7.41165 -53.7507 15.1994 TIMING: 48279000 CPU: 88941.9, 0.0092676/step Wall: 88941.9, 0.0092676/step, 4.43043 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48279000 1950.4484 10340.3615 6858.8494 91.2388 -81456.8691 603.6552 0.0000 0.0000 24258.8371 -37353.4786 308.2845 -61612.3157 -37172.3020 309.0853 280.2993 295.9770 348163.8893 6.8103 5.7363 LDB: ============= START OF LOAD BALANCING ============== 88947.1 LDB: ============== END OF LOAD BALANCING =============== 88947.1 LDB: =============== DONE WITH MIGRATION ================ 88947.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88947.5 LDB: Largest compute 454 load 0.042756 is 12.9% of average load 0.330243 LDB: Average compute 0.011241 is 3.4% of average load 0.330243 LDB: TIME 88947.5 LOAD: AVG 0.330243 MAX 0.355634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88947.5 LOAD: AVG 0.330243 MAX 0.355634 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88947.5 LOAD: AVG 0.330243 MAX 0.348192 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88947.5 LDB: =============== DONE WITH MIGRATION ================ 88947.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48279500 -385.264 -246.465 -255.85 -246.465 -65.4141 112.859 -255.85 112.859 -5.3314 GPRESSURE: 48279500 -347.417 -292.201 -150.882 -165.322 -77.3669 -24.7543 -80.0421 47.8513 -33.3028 PRESSAVG: 48279500 24.951 -45.408 -25.2072 -45.408 6.61446 -37.1025 -25.2072 -37.1025 -8.69991 GPRESSAVG: 48279500 23.2226 -44.3852 -25.024 -45.5632 7.38088 -36.3522 -24.4984 -34.9282 -9.16359 TIMING: 48279500 CPU: 88946.5, 0.0093667/step Wall: 88946.5, 0.0093667/step, 4.4765 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48279500 1912.4087 10467.0036 6839.3175 80.8063 -81434.6137 603.4840 0.0000 0.0000 24242.3382 -37289.2553 308.0748 -61531.5935 -37114.4808 309.2398 -152.0032 -152.6955 349293.4737 7.6218 7.1466 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 305.896 179.105 300.002 179.105 425.961 -118.219 300.002 -118.219 509.72 GPRESSURE: 48280000 207.214 249.109 314.036 143.39 397.645 170.117 330.969 -113.842 692.612 PRESSAVG: 48280000 0.771953 -11.2962 8.51679 -11.2962 53.1836 27.0017 8.51679 27.0017 -3.44214 GPRESSAVG: 48280000 1.3237 -12.8708 7.287 -9.44211 52.8322 27.6617 7.30858 24.6129 -3.005 TIMING: 48280000 CPU: 88951.2, 0.0093958/step Wall: 88951.2, 0.0093958/step, 4.4891 hours remaining, 3950.851562 MB of memory 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 1885.5824 10331.7017 6870.1803 81.7975 -81504.7879 686.7791 0.0000 0.0000 24256.4322 -37392.3148 308.2539 -61648.7469 -37219.4879 308.0438 413.8590 432.4901 350427.0548 16.8378 17.0503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48280000 PRESSURE: 48280500 -37.7313 -5.06378 -256.779 -5.06378 374.206 74.4152 -256.779 74.4152 -58.6582 GPRESSURE: 48280500 73.5451 -79.4953 -158.034 -96.0724 382.231 158.114 -145.526 43.7065 -24.9482 PRESSAVG: 48280500 28.3671 29.7951 -0.760318 29.7951 -9.96945 18.7314 -0.760318 18.7314 -0.242701 GPRESSAVG: 48280500 27.2198 29.6919 -0.0919546 27.3123 -11.0895 18.4405 0.16453 20.2566 0.617667 TIMING: 48280500 CPU: 88955.9, 0.00930336/step Wall: 88955.9, 0.00930336/step, 4.44365 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48280500 1873.9859 10447.9990 6882.8153 91.7404 -81494.7741 725.4079 0.0000 0.0000 24416.3182 -37056.5074 310.2857 -61472.8256 -36879.0391 309.8529 92.6055 143.6093 349188.6787 6.0517 5.5827 LDB: ============= START OF LOAD BALANCING ============== 88962 LDB: ============== END OF LOAD BALANCING =============== 88962 LDB: =============== DONE WITH MIGRATION ================ 88962 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88962.4 LDB: Largest compute 454 load 0.046568 is 14.1% of average load 0.329445 LDB: Average compute 0.011225 is 3.4% of average load 0.329445 LDB: TIME 88962.4 LOAD: AVG 0.329445 MAX 0.351292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88962.4 LOAD: AVG 0.329445 MAX 0.351292 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88962.4 LOAD: AVG 0.329445 MAX 0.346736 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88962.4 LDB: =============== DONE WITH MIGRATION ================ 88962.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48281000 -313.784 86.0068 127.146 86.0068 -465.677 -164.608 127.146 -164.608 75.1402 GPRESSURE: 48281000 -337.423 14.0126 22.9557 91.3084 -263.101 -186.909 192.674 -87.7453 -15.928 PRESSAVG: 48281000 12.813 26.0329 0.665477 26.0329 -31.0372 -54.1707 0.665477 -54.1707 10.7858 GPRESSAVG: 48281000 11.8605 25.9394 2.42944 26.6774 -28.3928 -55.5803 2.09158 -54.5135 9.7496 TIMING: 48281000 CPU: 88960.5, 0.0092883/step Wall: 88960.5, 0.0092883/step, 4.43517 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48281000 1924.1792 10511.2013 6838.1559 87.4238 -81469.9683 501.4959 0.0000 0.0000 24656.5040 -36951.0082 313.3381 -61607.5122 -36772.5080 311.4758 -234.7737 -205.4839 349930.3439 -2.4795 -2.2609 PRESSURE: 48281500 722.654 121.929 -212.28 121.929 564.06 -376.788 -212.28 -376.788 717.08 GPRESSURE: 48281500 788.238 66.0326 -226.892 -57.3508 438.409 -389.401 -39.6699 -477.71 803.516 PRESSAVG: 48281500 21.9433 38.273 -45.7838 38.273 -30.8997 13.3314 -45.7838 13.3314 -3.08865 GPRESSAVG: 48281500 22.6486 37.8117 -48.1189 36.9807 -31.5873 12.9342 -44.1031 12.3202 -3.81059 TIMING: 48281500 CPU: 88965.2, 0.00928936/step Wall: 88965.2, 0.00928936/step, 4.43438 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48281500 1935.8711 10469.8585 6879.1621 92.0520 -81777.8855 821.6422 0.0000 0.0000 24508.0272 -37071.2725 311.4512 -61579.2997 -36890.3687 311.5361 667.9312 676.7211 349668.9255 -4.0150 -4.2498 PRESSURE: 48282000 -114.332 93.121 260.947 93.121 72.3608 -39.4957 260.947 -39.4957 348.507 GPRESSURE: 48282000 39.1057 -3.37509 237.626 154.649 -21.3281 -35.2044 241.725 -188.882 333.945 PRESSAVG: 48282000 23.3012 68.5241 41.7272 68.5241 -12.4041 -2.82311 41.7272 -2.82311 12.8261 GPRESSAVG: 48282000 24.6529 67.6005 41.3254 70.2411 -13.453 -4.00739 41.2266 -2.62002 13.0472 TIMING: 48282000 CPU: 88969.8, 0.00933257/step Wall: 88969.8, 0.00933257/step, 4.45371 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48282000 1920.4833 10449.9042 6886.9353 77.6582 -81674.8150 552.4797 0.0000 0.0000 24505.8302 -37281.5240 311.4233 -61787.3542 -37098.8530 310.0347 102.1788 117.2410 350171.1020 7.9077 8.0824 PRESSURE: 48282500 -62.4521 -101.768 -6.60124 -101.768 -1.50627 -136.586 -6.60124 -136.586 202.603 GPRESSURE: 48282500 -57.7164 -69.0094 -126.223 -143.304 178.009 -137.26 2.37832 -107.266 102.993 PRESSAVG: 48282500 14.8948 39.7096 61.6833 39.7096 4.03651 56.2222 61.6833 56.2222 0.251871 GPRESSAVG: 48282500 13.9314 41.0162 62.3523 38.5599 4.92592 57.4579 61.5239 53.0507 -0.273671 TIMING: 48282500 CPU: 88974.5, 0.009338/step Wall: 88974.5, 0.009338/step, 4.455 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48282500 1946.3025 10433.1626 6842.9422 86.0883 -81551.5533 762.3082 0.0000 0.0000 24466.7225 -37014.0269 310.9263 -61480.7493 -36820.6152 310.9329 46.2150 74.4285 349757.8847 6.3944 6.1945 LDB: ============= START OF LOAD BALANCING ============== 88977 LDB: ============== END OF LOAD BALANCING =============== 88977 LDB: =============== DONE WITH MIGRATION ================ 88977 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88977.3 LDB: Largest compute 3084 load 0.042368 is 12.9% of average load 0.329513 LDB: Average compute 0.011221 is 3.4% of average load 0.329513 LDB: TIME 88977.3 LOAD: AVG 0.329513 MAX 0.352055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88977.4 LOAD: AVG 0.329513 MAX 0.352055 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88977.4 LOAD: AVG 0.329513 MAX 0.346902 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88977.4 LDB: =============== DONE WITH MIGRATION ================ 88977.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48283000 -561.79 -126.116 340.243 -126.116 -118.599 418.68 340.243 418.68 -466.328 GPRESSURE: 48283000 -564.411 -147.384 260.889 69.7837 -186.143 347.684 304.747 372.901 -368.355 PRESSAVG: 48283000 -48.526 3.47283 5.04654 3.47283 8.93538 22.6626 5.04654 22.6626 3.91532 GPRESSAVG: 48283000 -48.4818 1.62574 2.99881 3.05159 8.77076 21.4638 4.87899 23.4628 5.57634 TIMING: 48283000 CPU: 88979.2, 0.00929227/step Wall: 88979.2, 0.00929227/step, 4.4319 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48283000 1911.6287 10465.2218 6864.7608 84.3962 -81301.1333 566.1310 0.0000 0.0000 24622.5421 -36786.4527 312.9065 -61408.9948 -36600.5326 310.8927 -382.2388 -372.9699 352366.6017 -11.8918 -11.3782 PRESSURE: 48283500 -10.1124 -228.072 -361.949 -228.072 53.2268 -35.3142 -361.949 -35.3142 -404.748 GPRESSURE: 48283500 -118.324 -288.712 -384.296 -114.077 51.8019 -161.619 -280.136 152.922 -216.039 PRESSAVG: 48283500 23.3194 12.9366 -32.2552 12.9366 -18.9531 -55.9179 -32.2552 -55.9179 -14.2935 GPRESSAVG: 48283500 23.6229 13.508 -32.191 10.6632 -18.2469 -56.6882 -31.4595 -55.8336 -12.4766 TIMING: 48283500 CPU: 88983.8, 0.00928003/step Wall: 88983.8, 0.00928003/step, 4.42477 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48283500 1901.7320 10593.0576 6897.4564 92.5566 -81617.1708 760.7279 0.0000 0.0000 24590.5929 -36781.0474 312.5005 -61371.6403 -36598.9377 311.6527 -120.5444 -94.1870 351267.9490 -3.3091 -2.3668 PRESSURE: 48284000 499.051 10.9413 4.76661 10.9413 785.725 -100.612 4.76661 -100.612 -51.7539 GPRESSURE: 48284000 427.56 -84.814 35.9568 50.8929 768.612 -51.8662 85.6873 -15.5358 87.6362 PRESSAVG: 48284000 3.06266 27.6535 -16.9568 27.6535 15.5351 26.7048 -16.9568 26.7048 8.11034 GPRESSAVG: 48284000 3.29919 28.6916 -18.4336 27.2939 16.9076 26.5087 -17.3824 25.7032 8.6258 TIMING: 48284000 CPU: 88988.5, 0.00933828/step Wall: 88988.5, 0.00933828/step, 4.45125 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48284000 1886.5469 10602.5932 6915.1224 93.2506 -81622.1561 772.8860 0.0000 0.0000 24596.1620 -36755.5949 312.5712 -61351.7570 -36571.1203 312.0100 411.0072 427.9362 349557.7064 8.9027 9.6109 LDB: ============= START OF LOAD BALANCING ============== 88991.9 LDB: ============== END OF LOAD BALANCING =============== 88991.9 LDB: =============== DONE WITH MIGRATION ================ 88991.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88992.2 LDB: Largest compute 3084 load 0.045415 is 13.8% of average load 0.329396 LDB: Average compute 0.011219 is 3.4% of average load 0.329396 LDB: TIME 88992.2 LOAD: AVG 0.329396 MAX 0.35138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 88992.2 LOAD: AVG 0.329396 MAX 0.35138 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 88992.2 LOAD: AVG 0.329396 MAX 0.346817 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 88992.2 LDB: =============== DONE WITH MIGRATION ================ 88992.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48284500 393.957 63.5276 40.5794 63.5276 224.253 -241.337 40.5794 -241.337 -293.723 GPRESSURE: 48284500 548.332 23.7456 155.7 220.858 207.154 -320.086 -121.052 -229.368 -347.359 PRESSAVG: 48284500 26.4312 26.8466 -24.3648 26.8466 -103.352 -18.3023 -24.3648 -18.3023 -15.2917 GPRESSAVG: 48284500 25.4767 26.776 -26.1416 27.1958 -104.855 -14.5205 -24.7401 -18.9738 -14.821 TIMING: 48284500 CPU: 88993.1, 0.00933671/step Wall: 88993.1, 0.00933671/step, 4.4492 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48284500 1881.3624 10388.3870 6925.9428 92.5934 -81519.7718 674.9822 0.0000 0.0000 24248.3933 -37308.1107 308.1517 -61556.5040 -37137.8332 310.4098 108.1623 136.0422 350710.0170 -30.7374 -31.3996 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 -49.0025 -148.49 -286.805 -148.49 -80.5983 198.267 -286.805 198.267 -326.916 GPRESSURE: 48285000 30.6437 -250.905 -149.061 74.1701 44.3089 25.8777 -70.9826 166.293 -478.161 PRESSAVG: 48285000 45.3848 2.41024 1.64463 2.41024 -61.0241 -65.2457 1.64463 -65.2457 -17.5718 GPRESSAVG: 48285000 44.8156 4.37684 2.92588 1.8817 -60.1796 -65.3415 0.847099 -64.4613 -16.242 TIMING: 48285000 CPU: 88997.8, 0.00926686/step Wall: 88997.8, 0.00926686/step, 4.41463 hours remaining, 3950.851562 MB of memory 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 1944.5501 10522.1394 6863.1498 76.1653 -81557.3656 627.6888 0.0000 0.0000 24292.9898 -37230.6823 308.7185 -61523.6721 -37052.4513 309.2804 -152.1723 -134.4027 350622.0162 -11.0704 -10.5353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48285000 PRESSURE: 48285500 -92.7909 -123.604 327.388 -123.604 286.981 -88.5154 327.388 -88.5154 144.042 GPRESSURE: 48285500 -68.1326 -180.165 215.035 23.3566 261.136 -197.725 145.677 67.0251 159.01 PRESSAVG: 48285500 -1.34608 -41.3392 19.756 -41.3392 -5.66331 -36.7356 19.756 -36.7356 -8.27572 GPRESSAVG: 48285500 -0.0374719 -42.5022 20.0261 -40.3023 -7.66878 -37.5643 18.4667 -36.2391 -7.74988 TIMING: 48285500 CPU: 89002.4, 0.00928699/step Wall: 89002.4, 0.00928699/step, 4.42293 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48285500 1887.6272 10440.9559 6816.8899 93.0281 -81728.5498 784.6591 0.0000 0.0000 24406.1807 -37299.2087 310.1569 -61705.3895 -37123.2582 309.2686 112.7440 117.3378 350286.0780 -5.0950 -5.1520 LDB: ============= START OF LOAD BALANCING ============== 89006.7 LDB: ============== END OF LOAD BALANCING =============== 89006.7 LDB: =============== DONE WITH MIGRATION ================ 89006.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89007.1 LDB: Largest compute 3084 load 0.047660 is 14.5% of average load 0.329719 LDB: Average compute 0.011231 is 3.4% of average load 0.329719 LDB: TIME 89007.1 LOAD: AVG 0.329719 MAX 0.352762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89007.1 LOAD: AVG 0.329719 MAX 0.352762 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89007.1 LOAD: AVG 0.329719 MAX 0.347544 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89007.1 LDB: =============== DONE WITH MIGRATION ================ 89007.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48286000 692.696 179.164 -102.8 179.164 443.37 48.61 -102.8 48.61 358.385 GPRESSURE: 48286000 714.342 67.5444 -57.6019 195.68 434.347 -1.23309 -210.427 66.2523 373.293 PRESSAVG: 48286000 -26.7059 18.7988 -33.6543 18.7988 51.3671 -17.0102 -33.6543 -17.0102 10.8845 GPRESSAVG: 48286000 -25.8281 21.2528 -32.1439 16.1879 51.6389 -14.83 -32.2468 -17.2577 10.9465 TIMING: 48286000 CPU: 89007.1, 0.00930023/step Wall: 89007.1, 0.00930023/step, 4.42794 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48286000 1897.6209 10516.1805 6894.5576 81.2281 -81614.8449 746.9690 0.0000 0.0000 24196.6189 -37281.6701 307.4938 -61478.2889 -37109.6829 309.1795 498.1500 507.3272 349539.9966 11.8486 12.2524 PRESSURE: 48286500 -200.072 59.7301 -74.7388 59.7301 54.6143 261.51 -74.7388 261.51 -291.866 GPRESSURE: 48286500 -145.257 140.104 55.4098 271.266 64.7239 198.74 -94.7251 64.9134 -282.053 PRESSAVG: 48286500 -29.2993 -6.39182 -27.0022 -6.39182 35.5956 -52.4613 -27.0022 -52.4613 -10.2166 GPRESSAVG: 48286500 -29.9384 -7.11761 -26.4063 -3.4033 36.3247 -51.2712 -26.7902 -52.1038 -9.07849 TIMING: 48286500 CPU: 89011.7, 0.00926599/step Wall: 89011.7, 0.00926599/step, 4.41036 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48286500 1921.7766 10439.2730 6943.9303 99.8841 -81333.8641 548.0186 0.0000 0.0000 24343.3209 -37037.6605 309.3581 -61380.9814 -36855.0838 310.0535 -145.7744 -120.8621 351125.7215 -1.3068 -0.8974 PRESSURE: 48287000 226.925 42.9455 -235.27 42.9455 138.903 -6.31178 -235.27 -6.31178 262.417 GPRESSURE: 48287000 288.749 -9.12202 -391.067 -8.45492 262.688 119.006 -26.3807 46.9594 152.599 PRESSAVG: 48287000 11.2192 -18.3813 6.64148 -18.3813 -17.7025 -77.4786 6.64148 -77.4786 32.4627 GPRESSAVG: 48287000 11.7754 -20.6078 6.38096 -19.0868 -17.512 -78.8974 7.8406 -77.3682 31.5375 TIMING: 48287000 CPU: 89016.3, 0.00930069/step Wall: 89016.3, 0.00930069/step, 4.42558 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48287000 1943.0716 10491.5652 6894.5400 92.3864 -81376.1640 522.4514 0.0000 0.0000 24449.1405 -36983.0090 310.7029 -61432.1495 -36821.8119 310.4237 209.4150 234.6786 350797.1200 8.6598 8.6003 LDB: ============= START OF LOAD BALANCING ============== 89021.6 LDB: ============== END OF LOAD BALANCING =============== 89021.6 LDB: =============== DONE WITH MIGRATION ================ 89021.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89022 LDB: Largest compute 454 load 0.043755 is 13.3% of average load 0.328742 LDB: Average compute 0.011243 is 3.4% of average load 0.328742 LDB: TIME 89022 LOAD: AVG 0.328742 MAX 0.350357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89022 LOAD: AVG 0.328742 MAX 0.350357 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89022 LOAD: AVG 0.328742 MAX 0.346192 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89022 LDB: =============== DONE WITH MIGRATION ================ 89022 Info: useSync: 1 useProxySync: 0 PRESSURE: 48287500 87.8462 -134.563 -40.2852 -134.563 -182.469 -202.706 -40.2852 -202.706 -81.8443 GPRESSURE: 48287500 5.96423 -62.7115 66.5167 -177.526 -75.1113 -174.449 26.5674 -116.699 -94.7695 PRESSAVG: 48287500 25.8195 -54.4859 -22.9842 -54.4859 -42.8453 -27.9739 -22.9842 -27.9739 -9.02353 GPRESSAVG: 48287500 26.4252 -53.2549 -22.882 -55.166 -44.1286 -27.6562 -24.3333 -28.4364 -9.1692 TIMING: 48287500 CPU: 89021, 0.00936889/step Wall: 89021, 0.00936889/step, 4.45673 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48287500 1914.8403 10454.6343 6902.8228 92.7049 -81871.9605 792.4989 0.0000 0.0000 24334.7673 -37379.6921 309.2494 -61714.4594 -37207.0110 309.9300 -58.8223 -54.6388 349388.1136 -8.6831 -8.9575 PRESSURE: 48288000 -261.407 67.9548 -412.743 67.9548 142.35 -6.64253 -412.743 -6.64253 -72.9595 GPRESSURE: 48288000 -242.844 -14.1393 -323.002 97.6208 40.8628 -30.1398 -292.687 -66.477 -10.8754 PRESSAVG: 48288000 -2.53729 -32.7675 -22.6961 -32.7675 -25.318 -43.0278 -22.6961 -43.0278 -3.63071 GPRESSAVG: 48288000 -3.62086 -32.3268 -22.3464 -33.0947 -24.7848 -43.4224 -23.0496 -43.5612 -2.97897 TIMING: 48288000 CPU: 89025.7, 0.00930556/step Wall: 89025.7, 0.00930556/step, 4.42531 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48288000 1873.6870 10465.2393 6918.7200 99.1757 -81516.4860 513.3098 0.0000 0.0000 24409.0777 -37237.2765 310.1937 -61646.3542 -37067.6243 308.8953 -64.0054 -70.9522 350294.4317 -10.4953 -10.4616 PRESSURE: 48288500 432.269 -190.342 220.531 -190.342 -278.04 -327.013 220.531 -327.013 -110.614 GPRESSURE: 48288500 437.564 -291.456 148.547 -308.56 -121.685 -303.334 148.255 -360.232 -166.978 PRESSAVG: 48288500 -1.17209 -42.1699 3.95585 -42.1699 -15.6796 -18.8968 3.95585 -18.8968 -11.402 GPRESSAVG: 48288500 -0.422941 -44.4967 4.47706 -40.3278 -16.3828 -18.0829 1.56077 -18.6465 -12.1218 TIMING: 48288500 CPU: 89030.3, 0.00933665/step Wall: 89030.3, 0.00933665/step, 4.4388 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48288500 1931.8789 10487.7132 6838.9577 91.5465 -81772.3524 694.8620 0.0000 0.0000 24228.0792 -37499.3149 307.8936 -61727.3941 -37330.3927 309.9010 14.5382 49.6338 349342.2004 -9.4179 -9.6425 LDB: ============= START OF LOAD BALANCING ============== 89036.5 LDB: ============== END OF LOAD BALANCING =============== 89036.5 LDB: =============== DONE WITH MIGRATION ================ 89036.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89036.9 LDB: Largest compute 454 load 0.043107 is 13.1% of average load 0.329358 LDB: Average compute 0.011267 is 3.4% of average load 0.329358 LDB: TIME 89036.9 LOAD: AVG 0.329358 MAX 0.355105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89036.9 LOAD: AVG 0.329358 MAX 0.355105 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89036.9 LOAD: AVG 0.329358 MAX 0.346867 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89036.9 LDB: =============== DONE WITH MIGRATION ================ 89036.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48289000 30.5236 -239.301 12.5031 -239.301 249.235 -145.54 12.5031 -145.54 -515.308 GPRESSURE: 48289000 58.9468 -142.028 -3.89973 -298.828 190.742 -171.959 -0.564853 -195.313 -366.461 PRESSAVG: 48289000 -40.4988 -96.281 20.8999 -96.281 -11.0604 -25.1202 20.8999 -25.1202 4.32911 GPRESSAVG: 48289000 -38.8847 -96.3551 21.2821 -98.9335 -13.1726 -25.7094 20.0992 -23.8726 2.8783 TIMING: 48289000 CPU: 89035, 0.00926076/step Wall: 89035, 0.00926076/step, 4.40143 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48289000 1869.0312 10450.0675 6914.3488 96.2516 -81902.7727 816.5580 0.0000 0.0000 24373.8864 -37382.6292 309.7465 -61756.5156 -37198.0681 308.5970 -78.5162 -38.9239 348784.8376 -15.7434 -16.3930 PRESSURE: 48289500 -172.821 -53.4381 2.27674 -53.4381 -469.296 167.604 2.27674 167.604 -284.325 GPRESSURE: 48289500 -202.232 -130.113 88.8054 199.571 -340.43 141.442 -175.707 -20.8745 -340.383 PRESSAVG: 48289500 -62.8611 -79.314 11.5039 -79.314 4.27732 0.830334 11.5039 0.830334 11.4806 GPRESSAVG: 48289500 -61.5033 -80.0487 13.3923 -78.8317 3.76785 1.59246 11.9354 0.36072 10.1249 TIMING: 48289500 CPU: 89039.6, 0.0092156/step Wall: 89039.6, 0.0092156/step, 4.37869 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48289500 1860.5828 10274.9131 6846.0353 91.9526 -81513.9823 517.8492 0.0000 0.0000 24356.2160 -37566.4333 309.5220 -61922.6494 -37390.4154 308.7399 -308.8138 -294.3484 350935.8285 -15.7010 -15.8702 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 -41.0981 -154.474 -402.079 -154.474 239.047 157.935 -402.079 157.935 -512.692 GPRESSURE: 48290000 -57.072 -103.573 -350.646 -89.3367 329.381 85.3987 -469.804 -39.3689 -478.201 PRESSAVG: 48290000 -67.6164 -36.4906 48.0405 -36.4906 46.2887 83.6366 48.0405 83.6366 -2.20225 GPRESSAVG: 48290000 -69.2423 -37.2614 45.8767 -35.591 48.699 83.5955 46.1886 85.1655 -2.87981 TIMING: 48290000 CPU: 89044.2, 0.00923613/step Wall: 89044.2, 0.00923613/step, 4.38716 hours remaining, 3950.851562 MB of memory 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 1965.9607 10464.0924 6914.6635 74.7738 -81567.3692 657.4216 0.0000 0.0000 24382.8112 -37107.6460 309.8599 -61490.4572 -36928.8730 308.8594 -104.9143 -68.6309 349841.9768 -7.8433 -7.8077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48290000 PRESSURE: 48290500 -44.5921 135.837 120.418 135.837 84.1333 31.6589 120.418 31.6589 57.4766 GPRESSURE: 48290500 -32.9875 -66.5688 49.7412 -48.4525 116.842 -76.5249 178.365 160.833 17.2722 PRESSAVG: 48290500 -32.3493 -68.0297 14.3456 -68.0297 72.5191 -30.0075 14.3456 -30.0075 3.45913 GPRESSAVG: 48290500 -31.0979 -66.7595 14.2687 -68.3911 72.3144 -29.5116 14.5255 -29.4297 4.89446 TIMING: 48290500 CPU: 89048.9, 0.00930522/step Wall: 89048.9, 0.00930522/step, 4.41869 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48290500 1879.6346 10503.6200 6933.8151 94.4326 -81452.8467 674.8017 0.0000 0.0000 24537.2635 -36829.2791 311.8227 -61366.5426 -36634.2109 311.0704 32.3393 33.7090 348785.6121 14.5430 15.3703 LDB: ============= START OF LOAD BALANCING ============== 89051.3 LDB: ============== END OF LOAD BALANCING =============== 89051.3 LDB: =============== DONE WITH MIGRATION ================ 89051.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89051.7 LDB: Largest compute 454 load 0.043230 is 13.1% of average load 0.328907 LDB: Average compute 0.011259 is 3.4% of average load 0.328907 LDB: TIME 89051.7 LOAD: AVG 0.328907 MAX 0.35765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89051.7 LOAD: AVG 0.328907 MAX 0.35765 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89051.7 LOAD: AVG 0.328907 MAX 0.346601 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89051.7 LDB: =============== DONE WITH MIGRATION ================ 89051.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48291000 -669.843 -236.992 107.324 -236.992 -327.768 198.747 107.324 198.747 -333.067 GPRESSURE: 48291000 -608.565 -117.653 92.8127 -238.773 -232.06 183.498 39.8029 84.0372 -398.666 PRESSAVG: 48291000 -91.3714 -1.25564 -22.1205 -1.25564 25.3856 25.9898 -22.1205 25.9898 26.9937 GPRESSAVG: 48291000 -90.1158 -2.56543 -22.0126 -0.824753 25.2368 24.1497 -21.8666 26.6172 27.712 TIMING: 48291000 CPU: 89053.5, 0.00930921/step Wall: 89053.5, 0.00930921/step, 4.41929 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48291000 1962.3727 10525.0202 6922.3303 95.2537 -81243.7226 346.4948 0.0000 0.0000 24475.6373 -36916.6137 311.0396 -61392.2510 -36741.1446 311.7505 -443.5593 -413.0972 350799.2195 -12.9974 -12.3890 PRESSURE: 48291500 291.969 -370.301 209.653 -370.301 -43.3558 86.9193 209.653 86.9193 117.35 GPRESSURE: 48291500 253.758 -493.537 135.75 -478.566 55.8402 95.5261 26.4982 114.791 88.2613 PRESSAVG: 48291500 -77.931 -19.9847 -32.3267 -19.9847 15.2423 -4.51424 -32.3267 -4.51424 -18.4943 GPRESSAVG: 48291500 -79.7337 -19.4142 -33.4923 -20.9266 15.3306 -2.23395 -31.3103 -4.83736 -18.1438 TIMING: 48291500 CPU: 89058.1, 0.00921924/step Wall: 89058.1, 0.00921924/step, 4.3753 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48291500 1921.2173 10503.4261 6920.4201 98.4969 -81174.8540 447.9967 0.0000 0.0000 24257.7065 -37025.5904 308.2701 -61283.2969 -36853.2683 310.7977 121.9878 132.6199 350781.4093 -27.0610 -27.5156 PRESSURE: 48292000 494.477 -102.813 67.0327 -102.813 -101.646 -107.136 67.0327 -107.136 290.05 GPRESSURE: 48292000 524.218 -87.3189 -18.4655 -114.433 -219.077 -112.733 -38.0201 -82.0147 388.375 PRESSAVG: 48292000 19.093 -25.6339 3.96292 -25.6339 3.75209 1.17458 3.96292 1.17458 -7.21275 GPRESSAVG: 48292000 19.2612 -24.1034 2.44951 -24.809 4.95877 -0.141332 4.98642 1.52443 -7.97338 TIMING: 48292000 CPU: 89062.7, 0.00925868/step Wall: 89062.7, 0.00925868/step, 4.39273 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48292000 1848.6998 10418.8544 6888.6978 99.9786 -81766.4620 694.4907 0.0000 0.0000 24277.6564 -37538.0844 308.5236 -61815.7408 -37361.5854 308.8922 227.6268 231.1722 348529.9262 5.2108 5.4155 LDB: ============= START OF LOAD BALANCING ============== 89066.1 LDB: ============== END OF LOAD BALANCING =============== 89066.1 LDB: =============== DONE WITH MIGRATION ================ 89066.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89066.5 LDB: Largest compute 3084 load 0.045195 is 13.7% of average load 0.329844 LDB: Average compute 0.011280 is 3.4% of average load 0.329844 LDB: TIME 89066.5 LOAD: AVG 0.329844 MAX 0.353474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89066.5 LOAD: AVG 0.329844 MAX 0.353474 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89066.5 LOAD: AVG 0.329844 MAX 0.34704 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89066.5 LDB: =============== DONE WITH MIGRATION ================ 89066.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48292500 -627.541 237.048 89.618 237.048 -261.832 408.857 89.618 408.857 -166.523 GPRESSURE: 48292500 -538.018 301.341 80.2206 151.703 -158.139 309.99 3.39992 311.454 -314.102 PRESSAVG: 48292500 -14.7636 9.71822 5.30534 9.71822 9.77166 -42.975 5.30534 -42.975 -0.448175 GPRESSAVG: 48292500 -14.8848 8.82315 7.69423 7.51923 8.87656 -41.9439 3.99022 -42.133 -0.225574 TIMING: 48292500 CPU: 89067.4, 0.00932314/step Wall: 89067.4, 0.00932314/step, 4.42202 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48292500 1965.6085 10358.2182 6920.2228 92.6332 -81727.0680 507.8300 0.0000 0.0000 24462.5694 -37419.9860 310.8735 -61882.5554 -37230.7519 308.3086 -351.9652 -336.7532 349246.6104 -1.8134 -2.0779 PRESSURE: 48293000 257.34 -147.862 45.7609 -147.862 -261.139 62.2318 45.7609 62.2318 16.1715 GPRESSURE: 48293000 355.398 -5.45428 -116.815 -335.681 -232.38 21.2105 -52.1531 156.09 -71.824 PRESSAVG: 48293000 -6.71323 -19.8582 -23.9752 -19.8582 33.3922 -26.9121 -23.9752 -26.9121 12.2627 GPRESSAVG: 48293000 -5.94859 -19.1968 -24.4643 -20.2777 33.4348 -28.0387 -25.21 -26.0778 12.3737 TIMING: 48293000 CPU: 89072, 0.00926919/step Wall: 89072, 0.00926919/step, 4.39514 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48293000 1874.1040 10413.4365 6892.6888 96.9287 -81680.4428 538.9213 0.0000 0.0000 24424.9619 -37439.4017 310.3956 -61864.3635 -37265.2671 309.0909 4.1242 17.0647 347441.3242 12.9806 13.2867 PRESSURE: 48293500 66.1024 -40.8498 -150.795 -40.8498 8.45851 -508.074 -150.795 -508.074 -226.687 GPRESSURE: 48293500 165.808 -66.7242 -218.463 -58.7546 -83.9855 -403.798 -212.645 -423.623 -197.412 PRESSAVG: 48293500 -47.3923 -69.4285 43.7831 -69.4285 22.476 -99.8022 43.7831 -99.8022 17.2363 GPRESSAVG: 48293500 -48.3463 -71.3613 44.271 -67.3276 24.174 -97.7331 42.662 -98.7731 15.9841 TIMING: 48293500 CPU: 89076.7, 0.00930308/step Wall: 89076.7, 0.00930308/step, 4.40992 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48293500 1890.5004 10459.1241 6865.3332 88.4185 -81691.0371 710.0900 0.0000 0.0000 24363.0305 -37314.5405 309.6086 -61677.5710 -37137.7844 309.2499 -50.7088 -38.5296 349024.7819 -2.5600 -2.7294 LDB: ============= START OF LOAD BALANCING ============== 89081 LDB: ============== END OF LOAD BALANCING =============== 89081 LDB: =============== DONE WITH MIGRATION ================ 89081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89081.4 LDB: Largest compute 238 load 0.044136 is 13.4% of average load 0.329642 LDB: Average compute 0.011276 is 3.4% of average load 0.329642 LDB: TIME 89081.4 LOAD: AVG 0.329642 MAX 0.359963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89081.4 LOAD: AVG 0.329642 MAX 0.359963 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89081.4 LOAD: AVG 0.329642 MAX 0.347408 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89081.4 LDB: =============== DONE WITH MIGRATION ================ 89081.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48294000 128.025 -91.5376 -178.068 -91.5376 852.372 -202.249 -178.068 -202.249 -145.739 GPRESSURE: 48294000 274.969 -29.7875 -103.061 -125.461 764 -93.3279 16.4579 -187.112 -202.474 PRESSAVG: 48294000 -5.29544 -18.003 5.37277 -18.003 18.9476 47.3441 5.37277 47.3441 15.1083 GPRESSAVG: 48294000 -7.86921 -18.7765 5.1348 -18.9091 20.8251 47.3046 4.15292 45.2728 15.6754 TIMING: 48294000 CPU: 89081.3, 0.00927296/step Wall: 89081.3, 0.00927296/step, 4.39435 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48294000 1895.7555 10454.5426 6887.5988 97.1181 -81552.8928 762.2350 0.0000 0.0000 24223.2052 -37232.4376 307.8316 -61455.6429 -37057.9758 309.2561 278.2194 278.8319 349222.6612 9.5868 9.5438 PRESSURE: 48294500 -366.196 -53.8706 -57.1771 -53.8706 -33.6766 73.3468 -57.1771 73.3468 31.7868 GPRESSURE: 48294500 -292.039 -34.256 -97.3694 6.65337 -133.153 229.114 -56.6128 -57.6093 113.007 PRESSAVG: 48294500 -67.364 29.6366 34.3682 29.6366 46.0776 -7.91059 34.3682 -7.91059 14.34 GPRESSAVG: 48294500 -66.9893 29.1621 33.8571 29.4855 45.1007 -6.34464 33.8839 -7.53829 15.1484 TIMING: 48294500 CPU: 89086, 0.00925364/step Wall: 89086, 0.00925364/step, 4.38391 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48294500 1875.0360 10413.1469 6905.8894 85.6003 -81402.8981 517.7801 0.0000 0.0000 24480.4697 -37124.9755 311.1010 -61605.4453 -36932.0866 310.2784 -122.6952 -104.0617 349425.1971 -2.3155 -2.2467 PRESSURE: 48295000 -233.483 123.94 -133.379 123.94 188.895 82.3434 -133.379 82.3434 96.4523 GPRESSURE: 48295000 -267.074 19.8802 -110.615 137.38 97.1888 99.1827 -208.769 40.5076 290.499 PRESSAVG: 48295000 -72.8398 38.3847 23.9588 38.3847 12.8475 -14.6748 23.9588 -14.6748 -1.79244 GPRESSAVG: 48295000 -72.1093 39.4373 21.5533 38.1417 13.7169 -14.0363 21.0686 -14.3682 -1.98471 TIMING: 48295000 CPU: 89090.6, 0.00923829/step Wall: 89090.6, 0.00923829/step, 4.37536 hours remaining, 3950.851562 MB of memory 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 1926.2739 10414.0525 6897.1319 74.0683 -81578.2141 663.5904 0.0000 0.0000 24446.9596 -37156.1374 310.6751 -61603.0970 -36986.0235 309.9450 17.2880 40.2046 350177.3939 -20.5949 -20.1257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48295000 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 LDB: ============= START OF LOAD BALANCING ============== 89095.8 LDB: ============== END OF LOAD BALANCING =============== 89095.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89095.8 LDB: ============= START OF LOAD BALANCING ============== 89096.2 LDB: Largest compute 216 load 0.045480 is 13.8% of average load 0.328465 LDB: Average compute 0.011255 is 3.4% of average load 0.328465 LDB: TIME 89096.2 LOAD: AVG 0.328465 MAX 0.350988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89096.2 LOAD: AVG 0.328465 MAX 0.350988 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89096.2 LOAD: AVG 0.328465 MAX 0.345759 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89096.2 LDB: =============== DONE WITH MIGRATION ================ 89096.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48295500 554.451 193.008 -155.384 193.008 300.177 44.3548 -155.384 44.3548 -162.62 GPRESSURE: 48295500 560.923 17.6669 -52.6992 161.107 363.095 57.3421 -123.179 -186.153 -119.964 PRESSAVG: 48295500 -7.59256 -43.2132 13.3904 -43.2132 -3.1901 -86.4364 13.3904 -86.4364 -36.1313 GPRESSAVG: 48295500 -9.43891 -44.8743 13.0929 -40.5821 -4.68849 -86.3271 16.1001 -85.9185 -36.2251 TIMING: 48295500 CPU: 89095.2, 0.00927715/step Wall: 89095.2, 0.00927715/step, 4.39247 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48295500 1866.6720 10461.7028 6895.4903 98.9979 -81396.7915 576.9796 0.0000 0.0000 24347.7379 -37149.2109 309.4142 -61496.9488 -36974.7935 310.2440 230.6696 268.0176 348542.4923 -15.6380 -16.7842 PRESSURE: 48296000 336.053 132.347 -125.794 132.347 516.043 275.343 -125.794 275.343 687.089 GPRESSURE: 48296000 378.919 -6.98143 -100.948 182.389 573.126 366.974 -222.797 191.041 702.503 PRESSAVG: 48296000 13.3087 10.7961 13.7808 10.7961 19.8586 -24.6494 13.7808 -24.6494 41.8545 GPRESSAVG: 48296000 13.36 10.6596 13.9689 12.2956 21.2321 -24.1906 11.962 -26.6341 41.276 TIMING: 48296000 CPU: 89099.8, 0.00924322/step Wall: 89099.8, 0.00924322/step, 4.37512 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48296000 1865.0180 10410.4654 6837.0799 90.5404 -81733.7275 912.2747 0.0000 0.0000 24250.1876 -37368.1615 308.1745 -61618.3491 -37189.9880 308.9512 513.0617 551.5159 348748.9830 25.0073 25.2894 PRESSURE: 48296500 587.804 187.564 135.717 187.564 453.64 54.7857 135.717 54.7857 584.021 GPRESSURE: 48296500 642.769 85.1373 122.529 360.837 437.157 69.2189 25.8464 18.52 647.436 PRESSAVG: 48296500 -33.4784 -2.36383 6.49696 -2.36383 55.1241 -11.7128 6.49696 -11.7128 -0.302112 GPRESSAVG: 48296500 -32.3535 0.291873 7.59933 -3.87292 54.8065 -13.3734 7.91002 -11.1039 0.119974 TIMING: 48296500 CPU: 89104.4, 0.00919754/step Wall: 89104.4, 0.00919754/step, 4.35223 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48296500 1919.8469 10367.1847 6936.4292 93.9094 -81755.1518 787.6635 0.0000 0.0000 24366.4643 -37283.6539 309.6522 -61650.1182 -37099.9116 308.8472 541.8218 575.7873 348624.5957 7.1145 7.5243 LDB: ============= START OF LOAD BALANCING ============== 89110.6 LDB: ============== END OF LOAD BALANCING =============== 89110.6 LDB: =============== DONE WITH MIGRATION ================ 89110.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89110.9 LDB: Largest compute 3083 load 0.043323 is 13.2% of average load 0.328492 LDB: Average compute 0.011237 is 3.4% of average load 0.328492 LDB: TIME 89110.9 LOAD: AVG 0.328492 MAX 0.356108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89110.9 LOAD: AVG 0.328492 MAX 0.356108 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89110.9 LOAD: AVG 0.328492 MAX 0.346329 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89110.9 LDB: =============== DONE WITH MIGRATION ================ 89111 Info: useSync: 1 useProxySync: 0 PRESSURE: 48297000 -284.541 95.0165 461.319 95.0165 -257.186 307.123 461.319 307.123 413.382 GPRESSURE: 48297000 -342.545 -61.8426 388.212 23.594 -76.1773 258.615 479.367 177.583 324.063 PRESSAVG: 48297000 -25.1941 64.146 32.8181 64.146 -10.6654 39.2567 32.8181 39.2567 -3.75996 GPRESSAVG: 48297000 -24.728 65.1966 33.6039 66.2076 -12.0222 39.079 33.0428 37.5684 -4.52478 TIMING: 48297000 CPU: 89109, 0.00921233/step Wall: 89109, 0.00921233/step, 4.35794 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48297000 1964.1633 10375.2545 6900.2734 93.0324 -81476.9682 640.7724 0.0000 0.0000 24137.2065 -37366.2657 306.7388 -61503.4722 -37190.2358 309.6259 -42.7819 -31.5532 349793.5265 -13.2065 -13.7583 PRESSURE: 48297500 -314.628 258.557 271.525 258.557 -41.6979 206.302 271.525 206.302 -110.48 GPRESSURE: 48297500 -301.972 334.232 443.917 313.276 118.916 332.132 256.112 -114.802 -194.819 PRESSAVG: 48297500 -41.5946 81.6071 -20.1595 81.6071 88.4464 -8.13114 -20.1595 -8.13114 -12.3733 GPRESSAVG: 48297500 -42.9294 81.9612 -18.2734 82.1691 86.402 -8.13929 -20.3874 -8.40984 -12.9208 TIMING: 48297500 CPU: 89113.6, 0.00920824/step Wall: 89113.6, 0.00920824/step, 4.35473 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48297500 1925.6067 10480.6403 6886.8899 96.6391 -81718.6316 653.6453 0.0000 0.0000 24387.5136 -37287.6967 309.9197 -61675.2103 -37105.8557 309.3234 -155.6021 -125.9581 348518.4447 11.4928 10.1840 PRESSURE: 48298000 340.759 -158.118 231.865 -158.118 -431.787 195.346 231.865 195.346 14.5968 GPRESSURE: 48298000 328.379 -183.704 142.243 -78.1972 -420.49 182.444 156.165 155.018 70.7712 PRESSAVG: 48298000 -54.7952 33.5407 -48.2301 33.5407 82.1602 18.7955 -48.2301 18.7955 15.8429 GPRESSAVG: 48298000 -54.7131 32.7962 -49.0116 33.9418 82.1233 16.8249 -51.6898 20.448 15.8839 TIMING: 48298000 CPU: 89118.3, 0.00922842/step Wall: 89118.3, 0.00922842/step, 4.36299 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48298000 1902.4525 10475.4893 6857.0574 96.1337 -81319.0091 523.0472 0.0000 0.0000 24477.4338 -36987.3952 311.0624 -61464.8290 -36808.7293 309.9436 -25.4773 -7.1133 349111.0023 14.4026 14.4314 PRESSURE: 48298500 -740.528 -168.941 107.658 -168.941 352.532 -134.25 107.658 -134.25 -273.582 GPRESSURE: 48298500 -700.117 -113.934 88.9201 -51.3082 149.037 -64.9864 127.236 -45.7047 -94.5737 PRESSAVG: 48298500 -61.2073 -18.5624 -57.5998 -18.5624 74.7957 -28.637 -57.5998 -28.637 25.3413 GPRESSAVG: 48298500 -63.2158 -16.3317 -56.6949 -18.1857 72.3029 -27.3868 -56.2489 -28.3862 25.5191 TIMING: 48298500 CPU: 89122.9, 0.00919517/step Wall: 89122.9, 0.00919517/step, 4.346 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48298500 1923.6112 10398.7930 6918.4453 82.7861 -81490.3499 681.0496 0.0000 0.0000 24615.9360 -36869.7288 312.8225 -61485.6648 -36680.4512 310.9505 -220.5260 -215.2176 349609.9659 12.9766 11.5354 LDB: ============= START OF LOAD BALANCING ============== 89125.3 LDB: ============== END OF LOAD BALANCING =============== 89125.3 LDB: =============== DONE WITH MIGRATION ================ 89125.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89125.7 LDB: Largest compute 458 load 0.044204 is 13.4% of average load 0.329971 LDB: Average compute 0.011262 is 3.4% of average load 0.329971 LDB: TIME 89125.7 LOAD: AVG 0.329971 MAX 0.357044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89125.7 LOAD: AVG 0.329971 MAX 0.357044 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89125.7 LOAD: AVG 0.329971 MAX 0.347722 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89125.7 LDB: =============== DONE WITH MIGRATION ================ 89125.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48299000 -25.6505 366.997 -16.432 366.997 -531.097 14.9343 -16.432 14.9343 -452.474 GPRESSURE: 48299000 -17.9695 209.217 -196.964 501.693 -558.916 51.2905 72.5945 -239.843 -408.897 PRESSAVG: 48299000 -12.3214 1.06482 -2.42218 1.06482 19.1015 54.0073 -2.42218 54.0073 15.4825 GPRESSAVG: 48299000 -11.4299 -1.24001 -2.25043 2.8108 20.3136 53.2837 -5.50408 56.1596 14.8038 TIMING: 48299000 CPU: 89127.5, 0.00924181/step Wall: 89127.5, 0.00924181/step, 4.36675 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48299000 1907.9341 10375.8937 6897.5646 93.6122 -81270.4572 438.7890 0.0000 0.0000 24500.3796 -37056.2840 311.3540 -61556.6636 -36875.9936 311.2206 -336.4071 -328.5943 349956.4816 7.4208 7.8958 PRESSURE: 48299500 -513.774 103.072 -359.846 103.072 -96.5388 -188.341 -359.846 -188.341 -336.147 GPRESSURE: 48299500 -458.816 -35.172 -379.974 163.169 -166.498 -292.289 -385.782 -217.626 -305.995 PRESSAVG: 48299500 -2.25269 39.1667 -4.40212 39.1667 -1.50926 28.3927 -4.40212 28.3927 13.4627 GPRESSAVG: 48299500 -1.84237 40.5284 -3.46275 40.3154 1.17951 27.2565 -3.72995 28.9751 11.5653 TIMING: 48299500 CPU: 89132.1, 0.00924876/step Wall: 89132.1, 0.00924876/step, 4.36876 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48299500 1922.7123 10513.0055 6897.4522 88.7122 -81358.8687 595.0120 0.0000 0.0000 24669.9975 -36671.9770 313.5095 -61341.9745 -36492.3458 311.6273 -315.4868 -310.4363 348985.7154 3.2336 3.6341 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 -103.468 247.093 30.7808 247.093 184.364 177.214 30.7808 177.214 -300.38 GPRESSURE: 48300000 -171.191 237.187 31.7937 287.421 192.332 141.869 -90.0072 280.823 -162.534 PRESSAVG: 48300000 35.5757 -19.7795 6.36121 -19.7795 -25.998 25.2287 6.36121 25.2287 14.6926 GPRESSAVG: 48300000 32.4706 -18.6708 3.91484 -18.6154 -25.6066 25.331 7.3036 24.2087 15.3913 TIMING: 48300000 CPU: 89136.7, 0.00928446/step Wall: 89136.7, 0.00928446/step, 4.38433 hours remaining, 3950.851562 MB of memory 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 1948.7365 10545.1585 6881.4081 95.9444 -81299.6795 365.1612 0.0000 0.0000 24594.9552 -36868.3156 312.5559 -61463.2708 -36693.4619 311.7169 -73.1613 -47.1312 348944.8385 8.0901 7.4184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48300000 LDB: ============= START OF LOAD BALANCING ============== 89140.1 LDB: ============== END OF LOAD BALANCING =============== 89140.1 LDB: =============== DONE WITH MIGRATION ================ 89140.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89140.5 LDB: Largest compute 3084 load 0.042400 is 12.9% of average load 0.329295 LDB: Average compute 0.011277 is 3.4% of average load 0.329295 LDB: TIME 89140.5 LOAD: AVG 0.329295 MAX 0.353921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89140.5 LOAD: AVG 0.329295 MAX 0.353921 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89140.5 LOAD: AVG 0.329295 MAX 0.346914 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89140.5 LDB: =============== DONE WITH MIGRATION ================ 89140.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48300500 237.034 233.493 -255.858 233.493 791.483 261.459 -255.858 261.459 728.231 GPRESSURE: 48300500 353.419 39.1618 -252.616 180.472 701.691 224.579 -184.279 80.7264 683.097 PRESSAVG: 48300500 9.57248 0.157744 3.83034 0.157744 -2.87887 8.14284 3.83034 8.14284 27.4358 GPRESSAVG: 48300500 9.67452 1.26542 6.33956 -1.46241 -5.43909 7.09432 3.85759 8.67949 27.2479 TIMING: 48300500 CPU: 89141.4, 0.00928189/step Wall: 89141.4, 0.00928189/step, 4.38183 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48300500 1874.2258 10382.9622 6925.8029 79.9603 -81594.0768 693.7862 0.0000 0.0000 24476.5460 -37160.7934 311.0511 -61637.3394 -36987.5313 310.2542 585.5829 579.4022 347928.3024 11.3765 10.4944 PRESSURE: 48301000 -297.357 36.0684 72.4594 36.0684 701.714 -47.3698 72.4594 -47.3698 138.233 GPRESSURE: 48301000 -319.106 -22.8734 32.3538 81.777 686.873 -180.776 25.8787 -14.1336 191.877 PRESSAVG: 48301000 6.75074 11.8776 -59.3663 11.8776 44.2766 32.1486 -59.3663 32.1486 -18.8057 GPRESSAVG: 48301000 4.14766 13.5841 -59.9942 11.273 44.3823 33.0953 -59.5151 30.7998 -17.3 TIMING: 48301000 CPU: 89146, 0.00919449/step Wall: 89146, 0.00919449/step, 4.33929 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48301000 1859.7159 10431.4336 6951.3671 76.6318 -81410.1667 488.9986 0.0000 0.0000 24319.5894 -37282.4302 309.0565 -61602.0196 -37106.9166 309.1467 180.8631 186.5478 350180.7879 10.7405 10.4100 PRESSURE: 48301500 650.578 65.0967 -323.529 65.0967 -147.372 11.5614 -323.529 11.5614 489.081 GPRESSURE: 48301500 711.849 -74.9665 -306.451 73.5222 -15.3474 17.567 -360.771 -17.4256 426.979 PRESSAVG: 48301500 -29.9465 11.0494 -34.7995 11.0494 1.21923 -58.0441 -34.7995 -58.0441 13.185 GPRESSAVG: 48301500 -27.0777 11.5454 -32.3958 9.95255 -1.12262 -57.2477 -35.6429 -60.454 10.3807 TIMING: 48301500 CPU: 89150.6, 0.00920133/step Wall: 89150.6, 0.00920133/step, 4.34124 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48301500 1841.3353 10481.8731 6872.4675 94.1498 -81758.4109 655.2862 0.0000 0.0000 24350.5414 -37462.7576 309.4498 -61813.2990 -37275.2616 308.2934 330.7622 374.4936 350078.2864 -5.1807 -5.9399 LDB: ============= START OF LOAD BALANCING ============== 89154.9 LDB: ============== END OF LOAD BALANCING =============== 89154.9 LDB: =============== DONE WITH MIGRATION ================ 89154.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89155.3 LDB: Largest compute 3084 load 0.042640 is 13.0% of average load 0.328878 LDB: Average compute 0.011252 is 3.4% of average load 0.328878 LDB: TIME 89155.3 LOAD: AVG 0.328878 MAX 0.357559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89155.3 LOAD: AVG 0.328878 MAX 0.357559 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89155.3 LOAD: AVG 0.328878 MAX 0.346262 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89155.3 LDB: =============== DONE WITH MIGRATION ================ 89155.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48302000 83.5492 10.6492 -43.2525 10.6492 261.503 118.046 -43.2525 118.046 754.56 GPRESSURE: 48302000 136.722 158.305 -36.1545 53.2998 188.177 222.695 -34.1411 140.053 852.41 PRESSAVG: 48302000 22.6785 68.5508 74.8354 68.5508 -27.393 -27.5378 74.8354 -27.5378 -6.57782 GPRESSAVG: 48302000 22.7854 71.2205 75.643 66.9345 -28.4641 -29.9815 71.8706 -28.3709 -4.77458 TIMING: 48302000 CPU: 89155.2, 0.00924521/step Wall: 89155.2, 0.00924521/step, 4.36066 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48302000 1860.7335 10458.0359 6892.5571 99.5933 -81526.7582 613.2454 0.0000 0.0000 24528.0226 -37074.5703 311.7053 -61602.5929 -36891.9734 309.5534 366.5376 392.4364 350842.6986 -3.7641 -3.4844 PRESSURE: 48302500 425.149 -164.766 -81.3409 -164.766 130.305 392.331 -81.3409 392.331 129.592 GPRESSURE: 48302500 410.325 27.136 22.1496 -172.623 150.587 269.294 -66.7592 269.602 213.083 PRESSAVG: 48302500 -18.8585 53.7125 57.1274 53.7125 -39.6567 -30.3566 57.1274 -30.3566 -17.4095 GPRESSAVG: 48302500 -17.3383 52.594 56.4115 52.8783 -38.4343 -29.307 56.4552 -32.5786 -17.4746 TIMING: 48302500 CPU: 89159.8, 0.00915339/step Wall: 89159.8, 0.00915339/step, 4.31608 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48302500 1897.1757 10331.1144 6859.9491 96.6289 -81157.9977 564.2448 0.0000 0.0000 24359.4180 -37049.4669 309.5627 -61408.8849 -36870.8754 310.1052 228.3485 257.9981 349578.5684 -25.3082 -24.4157 PRESSURE: 48303000 75.401 306.365 -125.549 306.365 389.554 -217.463 -125.549 -217.463 546.854 GPRESSURE: 48303000 138.787 365.294 22.0683 297.107 345.746 -206.786 -229.442 -17.3955 563.362 PRESSAVG: 48303000 80.9996 -27.0866 5.42886 -27.0866 -31.9085 9.76966 5.42886 9.76966 -7.55326 GPRESSAVG: 48303000 79.574 -27.9584 4.5335 -24.7952 -31.7392 9.52613 5.91551 8.90064 -6.89256 TIMING: 48303000 CPU: 89164.4, 0.00918733/step Wall: 89164.4, 0.00918733/step, 4.3308 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48303000 1897.5641 10387.8262 6855.8327 91.7789 -81282.6828 481.8425 0.0000 0.0000 24268.4443 -37299.3941 308.4065 -61567.8384 -37127.6975 309.6297 337.2697 349.2985 347757.3924 13.8460 13.6474 LDB: ============= START OF LOAD BALANCING ============== 89169.6 LDB: ============== END OF LOAD BALANCING =============== 89169.6 LDB: =============== DONE WITH MIGRATION ================ 89169.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89170 LDB: Largest compute 454 load 0.043392 is 13.2% of average load 0.328108 LDB: Average compute 0.011243 is 3.4% of average load 0.328108 LDB: TIME 89170 LOAD: AVG 0.328108 MAX 0.354848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89170 LOAD: AVG 0.328108 MAX 0.354848 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89170 LOAD: AVG 0.328108 MAX 0.345603 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89170 LDB: =============== DONE WITH MIGRATION ================ 89170 Info: useSync: 1 useProxySync: 0 PRESSURE: 48303500 145.297 -184.495 104.66 -184.495 314.547 124.026 104.66 124.026 -291.853 GPRESSURE: 48303500 67.3736 -32.3452 -5.20881 -155.552 368.426 23.2377 23.2363 173.998 -160.289 PRESSAVG: 48303500 -11.2001 -35.9854 -33.7406 -35.9854 -23.6982 1.38759 -33.7406 1.38759 21.613 GPRESSAVG: 48303500 -9.99001 -37.2482 -32.704 -37.7395 -24.0938 1.21628 -31.5018 3.10365 20.5176 TIMING: 48303500 CPU: 89169, 0.00923958/step Wall: 89169, 0.00923958/step, 4.35415 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48303500 1888.5259 10435.1834 6822.9308 79.2271 -81394.4478 440.6344 0.0000 0.0000 24496.8096 -37231.1364 311.3086 -61727.9460 -37059.5536 309.3847 55.9971 91.8369 349481.5601 -4.4285 -4.5221 PRESSURE: 48304000 -62.6373 -258.609 -41.9015 -258.609 -123.287 -139.221 -41.9015 -139.221 308.835 GPRESSURE: 48304000 2.6292 -206.448 -24.8748 -333.534 -28.5487 -66.2337 -30.5252 -185.089 184.194 PRESSAVG: 48304000 32.739 -27.8125 -28.3805 -27.8125 -52.6274 -7.30595 -28.3805 -7.30595 -1.45269 GPRESSAVG: 48304000 33.5714 -27.3101 -29.011 -27.9525 -52.4164 -7.84085 -28.871 -7.24826 -1.46618 TIMING: 48304000 CPU: 89173.6, 0.00923385/step Wall: 89173.6, 0.00923385/step, 4.35017 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48304000 1876.5751 10410.7491 6979.3796 92.9769 -81630.3836 713.8215 0.0000 0.0000 24441.4291 -37115.4523 310.6049 -61556.8814 -36931.2936 310.2961 40.9703 52.7583 349546.2009 -7.1137 -6.7704 PRESSURE: 48304500 -109.041 -489.465 96.3309 -489.465 -155.385 399.714 96.3309 399.714 50.0174 GPRESSURE: 48304500 -58.0931 -424.733 193.594 -535.264 -53.2914 291.794 215.023 441.196 16.7164 PRESSAVG: 48304500 33.9857 -56.1201 -40.9969 -56.1201 5.76148 26.8223 -40.9969 26.8223 10.8835 GPRESSAVG: 48304500 34.2407 -57.9373 -40.7264 -54.4392 5.99557 25.4529 -44.3088 28.1771 9.8298 TIMING: 48304500 CPU: 89178.2, 0.00918656/step Wall: 89178.2, 0.00918656/step, 4.32662 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48304500 1875.7079 10408.5440 6882.4759 76.2085 -81664.7653 761.0917 0.0000 0.0000 24526.6827 -37134.0545 311.6883 -61660.7372 -36960.0376 309.0726 -71.4698 -31.5560 349218.9264 16.8769 16.6887 LDB: ============= START OF LOAD BALANCING ============== 89184.4 LDB: ============== END OF LOAD BALANCING =============== 89184.4 LDB: =============== DONE WITH MIGRATION ================ 89184.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89184.7 LDB: Largest compute 3083 load 0.044855 is 13.7% of average load 0.328052 LDB: Average compute 0.011219 is 3.4% of average load 0.328052 LDB: TIME 89184.7 LOAD: AVG 0.328052 MAX 0.351957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89184.7 LOAD: AVG 0.328052 MAX 0.351957 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89184.7 LOAD: AVG 0.328052 MAX 0.345549 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89184.7 LDB: =============== DONE WITH MIGRATION ================ 89184.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48305000 WRITING COORDINATES TO RESTART FILE AT STEP 48305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48305000 -48.192 30.7264 -96.2418 30.7264 -308.647 419.064 -96.2418 419.064 -171.765 GPRESSURE: 48305000 -90.0469 -114.31 -1.67749 38.8415 -62.596 466.91 70.8312 286.474 -316.419 PRESSAVG: 48305000 -41.2955 -42.3889 30.3693 -42.3889 -29.152 33.2991 30.3693 33.2991 15.7363 GPRESSAVG: 48305000 -42.9307 -42.3577 30.0023 -42.7808 -30.4258 32.5534 31.267 32.6119 15.0944 TIMING: 48305000 CPU: 89182.9, 0.0092902/step Wall: 89182.9, 0.0092902/step, 4.37414 hours remaining, 3950.851562 MB of memory 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 1902.4693 10551.9198 6888.0438 83.1822 -81409.8885 586.7850 0.0000 0.0000 24612.4957 -36784.9927 312.7788 -61397.4884 -36613.1762 310.0065 -176.2011 -156.3538 348998.5984 -18.2370 -19.4207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48305000 PRESSURE: 48305500 -564.829 -96.4498 473.258 -96.4498 -9.89105 201.549 473.258 201.549 450.536 GPRESSURE: 48305500 -321.974 -1.63354 402.617 -100.346 -22.7459 -6.07552 301.431 285.239 317.359 PRESSAVG: 48305500 36.5632 -2.95154 -25.1578 -2.95154 -7.12209 -5.50669 -25.1578 -5.50669 1.30259 GPRESSAVG: 48305500 35.4262 -2.76315 -26.8712 -1.60094 -7.85208 -4.99023 -24.5773 -4.85735 2.64182 TIMING: 48305500 CPU: 89187.5, 0.00922519/step Wall: 89187.5, 0.00922519/step, 4.34225 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48305500 1898.0999 10459.2072 6909.3752 99.7304 -81369.1775 683.0920 0.0000 0.0000 24430.1990 -36889.4737 310.4621 -61319.6727 -36704.2597 310.9854 -41.3949 -9.1201 349385.8170 10.2479 10.0720 PRESSURE: 48306000 367.016 -23.969 315.283 -23.969 829.87 -14.5365 315.283 -14.5365 577.594 GPRESSURE: 48306000 440.13 -36.3227 276.766 -172.047 702.199 77.0559 448.015 -33.0531 647.338 PRESSAVG: 48306000 62.784 -20.278 19.1048 -20.278 -27.9404 37.7149 19.1048 37.7149 -22.2945 GPRESSAVG: 48306000 64.0375 -21.0809 19.5592 -17.4746 -27.7026 38.1339 17.9208 36.2586 -21.6934 TIMING: 48306000 CPU: 89192.1, 0.00927736/step Wall: 89192.1, 0.00927736/step, 4.36552 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48306000 1833.0872 10377.4396 6948.8719 102.6439 -81507.6790 869.0989 0.0000 0.0000 24503.6129 -36872.9246 311.3951 -61376.5375 -36690.6015 310.6679 591.4933 596.5555 349155.0395 4.1830 4.8805 PRESSURE: 48306500 -470.958 -91.7866 -355.696 -91.7866 -468.204 42.1937 -355.696 42.1937 -494.83 GPRESSURE: 48306500 -406.99 -156.813 -211.659 77.0655 -542.593 69.6657 -283.902 -10.7492 -428.892 PRESSAVG: 48306500 -15.5601 -7.9239 12.8821 -7.9239 44.7945 32.8138 12.8821 32.8138 -8.45447 GPRESSAVG: 48306500 -14.1901 -6.08599 13.7361 -7.53993 43.7892 33.4259 11.9058 33.2269 -9.49383 TIMING: 48306500 CPU: 89196.8, 0.00930346/step Wall: 89196.8, 0.00930346/step, 4.3765 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48306500 1921.9802 10446.2482 6907.6413 90.5542 -81400.1826 603.4501 0.0000 0.0000 24438.5788 -36991.7298 310.5686 -61430.3086 -36820.1567 310.6238 -477.9975 -459.4913 350398.7207 6.9266 6.7018 LDB: ============= START OF LOAD BALANCING ============== 89199.2 LDB: ============== END OF LOAD BALANCING =============== 89199.2 LDB: =============== DONE WITH MIGRATION ================ 89199.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89199.6 LDB: Largest compute 454 load 0.045665 is 13.9% of average load 0.327961 LDB: Average compute 0.011222 is 3.4% of average load 0.327961 LDB: TIME 89199.6 LOAD: AVG 0.327961 MAX 0.356257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89199.6 LOAD: AVG 0.327961 MAX 0.356257 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89199.6 LOAD: AVG 0.327961 MAX 0.345067 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89199.6 LDB: =============== DONE WITH MIGRATION ================ 89199.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48307000 -165.969 146.772 229.283 146.772 -529.855 -23.3563 229.283 -23.3563 124.024 GPRESSURE: 48307000 -247.76 -39.9499 242.882 96.5884 -368.718 -152.178 246.619 -18.5335 174.606 PRESSAVG: 48307000 19.6286 -51.7732 -11.1656 -51.7732 -8.66387 -8.06116 -11.1656 -8.06116 -26.963 GPRESSAVG: 48307000 21.0484 -53.3455 -11.9094 -51.3774 -8.3688 -8.15506 -11.4019 -6.0063 -27.3866 TIMING: 48307000 CPU: 89201.4, 0.00924989/step Wall: 89201.4, 0.00924989/step, 4.35002 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48307000 1975.7843 10530.6213 6838.2280 90.0379 -81281.0251 462.3704 0.0000 0.0000 24470.5604 -36913.4228 310.9751 -61383.9831 -36737.3082 310.5180 -190.5999 -147.2910 348951.4451 -5.3327 -4.9023 PRESSURE: 48307500 172.046 344.98 -106.406 344.98 223.787 -135.397 -106.406 -135.397 46.6314 GPRESSURE: 48307500 326.952 196.991 -126.345 371.732 132.284 -195.548 -112.481 -120.482 73.245 PRESSAVG: 48307500 54.9052 -38.6019 -41.19 -38.6019 -107.737 36.9923 -41.19 36.9923 5.08154 GPRESSAVG: 48307500 55.5122 -36.9081 -41.4917 -39.2592 -109.244 37.8402 -40.2533 35.2767 6.47574 TIMING: 48307500 CPU: 89206, 0.00916501/step Wall: 89206, 0.00916501/step, 4.30883 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48307500 1905.2044 10424.3285 6920.6696 93.4418 -81634.2390 723.2343 0.0000 0.0000 24294.2699 -37273.0904 308.7347 -61567.3603 -37093.8433 311.0557 147.4881 177.4935 350242.3134 -15.9169 -15.7521 PRESSURE: 48308000 -134.116 132.11 -239.133 132.11 -326.578 -42.5325 -239.133 -42.5325 -167.992 GPRESSURE: 48308000 -170.159 60.2874 -183.404 157.823 -92.4635 -47.9373 -119.465 100.377 -274.94 PRESSAVG: 48308000 36.2742 -37.1334 38.6266 -37.1334 6.22545 26.3895 38.6266 26.3895 11.4646 GPRESSAVG: 48308000 36.9612 -36.3597 38.8089 -38.1857 7.85703 25.8799 38.7473 26.0697 9.41818 TIMING: 48308000 CPU: 89210.6, 0.0092303/step Wall: 89210.6, 0.0092303/step, 4.33824 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48308000 1932.9011 10404.6908 6820.7427 85.5514 -81475.5493 692.1504 0.0000 0.0000 24414.1843 -37125.3286 310.2586 -61539.5129 -36952.5571 308.9522 -209.5620 -179.1874 351613.0682 17.9881 18.0788 LDB: ============= START OF LOAD BALANCING ============== 89214 LDB: ============== END OF LOAD BALANCING =============== 89214 LDB: =============== DONE WITH MIGRATION ================ 89214 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89214.3 LDB: Largest compute 3084 load 0.046261 is 14.2% of average load 0.326049 LDB: Average compute 0.011200 is 3.4% of average load 0.326049 LDB: TIME 89214.3 LOAD: AVG 0.326049 MAX 0.356504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89214.3 LOAD: AVG 0.326049 MAX 0.356504 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89214.3 LOAD: AVG 0.326049 MAX 0.343303 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89214.3 LDB: =============== DONE WITH MIGRATION ================ 89214.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48308500 371.042 135.315 258.841 135.315 128.835 -390.163 258.841 -390.163 242.783 GPRESSURE: 48308500 509.087 91.2514 290.13 355.15 155.198 -290.928 321.246 -330.274 122.427 PRESSAVG: 48308500 19.9592 -16.3339 -1.20149 -16.3339 22.3963 -48.2936 -1.20149 -48.2936 -0.912992 GPRESSAVG: 48308500 21.0627 -17.2488 -0.922822 -14.5431 20.8182 -47.2121 1.01066 -51.1532 -1.3166 TIMING: 48308500 CPU: 89215.2, 0.00919093/step Wall: 89215.2, 0.00919093/step, 4.31846 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48308500 1839.7530 10366.3372 6879.9677 88.2881 -81456.9999 743.4686 0.0000 0.0000 24360.9841 -37178.2011 309.5826 -61539.1852 -37005.5437 309.4180 247.5530 262.2369 349463.1268 13.8142 13.5214 PRESSURE: 48309000 273.976 -134.411 -140.918 -134.411 -661.692 -250.121 -140.918 -250.121 -105.049 GPRESSURE: 48309000 174.714 36.4791 -140.558 -98.5419 -377.321 -341.111 -67.589 -372.056 -127.063 PRESSAVG: 48309000 43.4647 -12.744 20.7895 -12.744 -16.5424 -27.3028 20.7895 -27.3028 42.5628 GPRESSAVG: 48309000 41.6744 -12.7363 20.0464 -13.2847 -16.2228 -28.2689 18.6164 -24.6676 43.9782 TIMING: 48309000 CPU: 89219.8, 0.00926156/step Wall: 89219.8, 0.00926156/step, 4.35036 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48309000 1924.5056 10355.6270 6883.1645 88.6787 -81332.2607 394.7239 0.0000 0.0000 24503.2984 -37182.2627 311.3911 -61685.5611 -37008.3668 309.5693 -164.2547 -109.8900 348665.0356 23.1617 23.1432 PRESSURE: 48309500 441.916 -162.881 35.6228 -162.881 415.447 424.386 35.6228 424.386 224.309 GPRESSURE: 48309500 516.857 -383.024 -93.191 60.6055 310.805 342.623 323.177 272.746 338.04 PRESSAVG: 48309500 12.7744 -30.6049 14.2073 -30.6049 -7.29815 -34.5549 14.2073 -34.5549 0.764559 GPRESSAVG: 48309500 14.2396 -30.2299 14.2485 -27.5788 -8.45903 -35.1708 15.856 -34.431 1.61449 TIMING: 48309500 CPU: 89224.4, 0.00924534/step Wall: 89224.4, 0.00924534/step, 4.34146 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48309500 1908.7676 10351.9821 6966.7636 96.2969 -81237.2885 605.8220 0.0000 0.0000 24372.1121 -36935.5443 309.7240 -61307.6564 -36757.7008 309.8254 360.5576 388.5671 350306.5483 2.0803 2.4650 LDB: ============= START OF LOAD BALANCING ============== 89228.7 LDB: ============== END OF LOAD BALANCING =============== 89228.7 LDB: =============== DONE WITH MIGRATION ================ 89228.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89229.1 LDB: Largest compute 454 load 0.043760 is 13.3% of average load 0.328567 LDB: Average compute 0.011258 is 3.4% of average load 0.328567 LDB: TIME 89229.1 LOAD: AVG 0.328567 MAX 0.353887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89229.1 LOAD: AVG 0.328567 MAX 0.353887 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89229.1 LOAD: AVG 0.328567 MAX 0.346366 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89229.1 LDB: =============== DONE WITH MIGRATION ================ 89229.1 Info: useSync: 1 useProxySync: 0 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 -175.527 -69.0759 -57.2354 -69.0759 657.983 192.962 -57.2354 192.962 -105.276 GPRESSURE: 48310000 -71.9151 -218.771 -74.9424 -19.6323 571.318 358.996 -103.456 78.5441 -68.5104 PRESSAVG: 48310000 7.45733 -34.6484 20.7221 -34.6484 -40.7248 5.19335 20.7221 5.19335 40.5989 GPRESSAVG: 48310000 7.5861 -36.2782 20.8582 -34.8668 -38.7889 4.8184 19.7384 5.21817 39.8306 TIMING: 48310000 CPU: 89229, 0.00921788/step Wall: 89229, 0.00921788/step, 4.32728 hours remaining, 3950.851562 MB of memory 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 1905.0121 10509.2007 6950.7388 85.0380 -81307.5548 577.4445 0.0000 0.0000 24292.4517 -36987.6689 308.7116 -61280.1206 -36813.2700 310.6790 125.7270 143.6307 348783.5078 2.4438 2.8760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48310000 PRESSURE: 48310500 507.817 118.887 27.1692 118.887 376.744 -494.983 27.1692 -494.983 272.389 GPRESSURE: 48310500 553.081 86.3489 40.6576 -30.0308 389.111 -403.006 -128.392 -414.282 249.431 PRESSAVG: 48310500 38.3019 -32.8394 -2.6523 -32.8394 26.8459 -65.0486 -2.6523 -65.0486 -17.4839 GPRESSAVG: 48310500 38.2301 -32.8687 -1.5918 -32.8649 24.9742 -61.8724 -1.37992 -66.6381 -16.462 TIMING: 48310500 CPU: 89233.7, 0.00922439/step Wall: 89233.7, 0.00922439/step, 4.32906 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48310500 1850.7399 10535.3624 6874.3662 76.7878 -81349.8986 580.6754 0.0000 0.0000 24532.2339 -36899.7330 311.7588 -61431.9670 -36714.7157 310.5879 385.6497 397.2078 348877.4942 15.8880 15.5808 PRESSURE: 48311000 188.109 -48.9217 155.733 -48.9217 493.941 -214.977 155.733 -214.977 787.29 GPRESSURE: 48311000 114.345 -122.875 -18.6252 -80.1076 670.205 -192.523 184.716 -113.945 786.283 PRESSAVG: 48311000 12.0774 -47.9939 47.1469 -47.9939 24.5062 -37.0186 47.1469 -37.0186 22.7115 GPRESSAVG: 48311000 13.336 -46.2658 46.2825 -49.4478 24.526 -37.7346 47.2548 -35.3606 23.231 TIMING: 48311000 CPU: 89238.3, 0.00927275/step Wall: 89238.3, 0.00927275/step, 4.35047 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48311000 1904.2538 10539.3284 6849.6011 75.7387 -81811.4012 839.7918 0.0000 0.0000 24507.1815 -37095.5059 311.4405 -61602.6874 -36909.5456 310.6090 489.7801 523.6111 349353.3900 19.7651 20.3643 LDB: ============= START OF LOAD BALANCING ============== 89243.5 LDB: ============== END OF LOAD BALANCING =============== 89243.5 LDB: =============== DONE WITH MIGRATION ================ 89243.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89243.9 LDB: Largest compute 732 load 0.042330 is 12.9% of average load 0.328130 LDB: Average compute 0.011244 is 3.4% of average load 0.328130 LDB: TIME 89243.9 LOAD: AVG 0.32813 MAX 0.358422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89243.9 LOAD: AVG 0.32813 MAX 0.358422 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89243.9 LOAD: AVG 0.32813 MAX 0.345896 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89243.9 LDB: =============== DONE WITH MIGRATION ================ 89243.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48311500 -284.332 555.21 -108.181 555.21 189.724 -13.3185 -108.181 -13.3185 -350.697 GPRESSURE: 48311500 -256.833 535.454 -126.945 526.815 124.175 -74.6293 141.493 33.0734 -268.197 PRESSAVG: 48311500 -0.503842 19.0068 7.33424 19.0068 24.682 -64.5455 7.33424 -64.5455 12.7583 GPRESSAVG: 48311500 0.412448 19.3608 7.07344 22.3885 24.8106 -63.4767 8.80848 -66.7658 12.1984 TIMING: 48311500 CPU: 89242.9, 0.0092387/step Wall: 89242.9, 0.0092387/step, 4.33321 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48311500 1919.5258 10669.8230 6836.4891 90.2405 -81547.9218 609.1841 0.0000 0.0000 24378.6794 -37043.9800 309.8074 -61422.6593 -36874.1571 310.5413 -148.4351 -133.6184 349430.9899 12.3122 12.4738 PRESSURE: 48312000 112.326 -34.5721 217.052 -34.5721 -105.022 94.2442 217.052 94.2442 233.232 GPRESSURE: 48312000 55.2055 -113.771 187.848 120.909 112.078 44.4834 184.612 -35.72 168.047 PRESSAVG: 48312000 -25.129 3.89173 11.5657 3.89173 -8.74227 9.03847 11.5657 9.03847 -8.15931 GPRESSAVG: 48312000 -24.8712 4.45364 11.7926 3.10647 -8.19287 7.7996 11.3776 9.28219 -9.42993 TIMING: 48312000 CPU: 89247.5, 0.00917359/step Wall: 89247.5, 0.00917359/step, 4.30139 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48312000 1935.8265 10346.5822 6885.8483 88.3803 -81633.5433 791.9423 0.0000 0.0000 24589.4027 -36995.5608 312.4853 -61584.9635 -36806.5275 310.3739 80.1787 111.7771 350328.1271 -14.0102 -14.1647 PRESSURE: 48312500 391.45 -3.29067 -52.1771 -3.29067 -21.9091 -333.644 -52.1771 -333.644 -114.433 GPRESSURE: 48312500 310.233 -34.0078 152.828 -71.5856 51.7687 -387.58 172.36 -397.629 -61.1137 PRESSAVG: 48312500 51.5229 -28.2053 17.3024 -28.2053 -45.0031 -6.14901 17.3024 -6.14901 43.8594 GPRESSAVG: 48312500 50.2004 -30.0861 18.924 -26.3171 -45.9818 -5.16045 18.1628 -7.33272 44.1916 TIMING: 48312500 CPU: 89252.1, 0.00921675/step Wall: 89252.1, 0.00921675/step, 4.32035 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48312500 1916.4116 10496.0708 6926.0890 88.8891 -81552.9036 473.5476 0.0000 0.0000 24435.4674 -37216.4282 310.5291 -61651.8956 -37045.0162 309.6788 85.0359 100.2960 349595.8434 16.7931 16.1368 LDB: ============= START OF LOAD BALANCING ============== 89258.3 LDB: ============== END OF LOAD BALANCING =============== 89258.3 LDB: =============== DONE WITH MIGRATION ================ 89258.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89258.6 LDB: Largest compute 3084 load 0.043616 is 13.2% of average load 0.329575 LDB: Average compute 0.011264 is 3.4% of average load 0.329575 LDB: TIME 89258.6 LOAD: AVG 0.329575 MAX 0.352666 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89258.6 LOAD: AVG 0.329575 MAX 0.352666 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89258.6 LOAD: AVG 0.329575 MAX 0.347388 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89258.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89258.6 PRESSURE: 48313000 47.3326 228.662 185.803 228.662 -603.883 158.694 185.803 158.694 -138.152 GPRESSURE: 48313000 -17.9985 239.554 139.653 78.9962 -538.83 206.044 32.6336 236.472 -76.5344 PRESSAVG: 48313000 49.7465 10.2564 17.2036 10.2564 -57.9557 -2.65404 17.2036 -2.65404 -1.55196 GPRESSAVG: 48313000 48.6225 9.99397 17.0858 9.24981 -58.1823 -5.19687 14.6481 -1.72207 -1.86299 TIMING: 48313000 CPU: 89256.7, 0.00926659/step Wall: 89256.7, 0.00926659/step, 4.34243 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48313000 1933.3787 10427.3630 6916.9705 87.6083 -81327.2817 443.5551 0.0000 0.0000 24323.8953 -37194.5108 309.1112 -61518.4061 -37019.8766 309.2587 -231.5674 -211.1209 350304.1954 -3.2537 -3.8076 PRESSURE: 48313500 -207.389 -361.451 249.662 -361.451 -211.776 -261.255 249.662 -261.255 -253.617 GPRESSURE: 48313500 -169.413 -379.285 260.785 -315.281 -209.183 -149.102 165.568 -79.8418 -215.826 PRESSAVG: 48313500 -29.2172 35.6735 33.0386 35.6735 19.1773 -22.4608 33.0386 -22.4608 -12.2214 GPRESSAVG: 48313500 -28.9227 35.6151 33.804 36.5973 16.757 -21.0416 34.9419 -22.5621 -10.9918 TIMING: 48313500 CPU: 89261.3, 0.00914509/step Wall: 89261.3, 0.00914509/step, 4.28422 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48313500 1896.4938 10423.6422 6935.6615 87.7643 -81380.8539 719.9472 0.0000 0.0000 24260.0525 -37057.2924 308.2999 -61317.3449 -36882.1844 309.2822 -224.2608 -198.1406 350388.5356 -7.4204 -7.7192 PRESSURE: 48314000 153.418 84.8509 54.9491 84.8509 -299.32 -13.9978 54.9491 -13.9978 327.328 GPRESSURE: 48314000 311.782 68.7193 110.885 -35.402 -274.635 -176.874 98.033 -124.78 254.917 PRESSAVG: 48314000 10.6918 29.1142 80.8217 29.1142 -22.3935 24.8707 80.8217 24.8707 0.711653 GPRESSAVG: 48314000 10.8324 28.1514 79.3329 28.1871 -22.4415 23.3068 79.5567 23.8753 0.491379 TIMING: 48314000 CPU: 89265.9, 0.00915805/step Wall: 89265.9, 0.00915805/step, 4.28902 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48314000 1831.9334 10422.2970 6948.3750 96.0750 -81477.5637 630.8812 0.0000 0.0000 24412.9299 -37135.0723 310.2427 -61548.0022 -36956.2073 309.5431 60.4755 97.3548 349278.2638 -3.6633 -3.7059 PRESSURE: 48314500 -260.361 -201.822 -140.027 -201.822 33.0504 -315.95 -140.027 -315.95 79.094 GPRESSURE: 48314500 -187.714 -144.699 -175.724 -68.6765 110.424 -241.805 -163.702 -150.225 -73.0378 PRESSAVG: 48314500 -8.05549 53.0021 21.1064 53.0021 -58.1264 19.7486 21.1064 19.7486 21.3391 GPRESSAVG: 48314500 -7.25659 53.0565 20.8344 53.1715 -58.4617 22.749 20.5608 18.7232 21.0768 TIMING: 48314500 CPU: 89270.5, 0.00918106/step Wall: 89270.5, 0.00918106/step, 4.29852 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48314500 1901.4326 10431.9249 6931.7246 81.7455 -81309.1745 487.0101 0.0000 0.0000 24344.9264 -37130.4105 309.3785 -61475.3369 -36948.2398 309.5029 -49.4056 -50.1092 350704.2153 -14.9476 -14.8805 LDB: ============= START OF LOAD BALANCING ============== 89272.9 LDB: ============== END OF LOAD BALANCING =============== 89272.9 LDB: =============== DONE WITH MIGRATION ================ 89272.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89273.3 LDB: Largest compute 454 load 0.044167 is 13.5% of average load 0.327829 LDB: Average compute 0.011238 is 3.4% of average load 0.327829 LDB: TIME 89273.3 LOAD: AVG 0.327829 MAX 0.351487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89273.3 LOAD: AVG 0.327829 MAX 0.351487 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89273.3 LOAD: AVG 0.327829 MAX 0.34526 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89273.3 LDB: =============== DONE WITH MIGRATION ================ 89273.3 Info: useSync: 1 useProxySync: 0 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 -398.391 273.463 215.415 273.463 -318.02 230.622 215.415 230.622 -86.4547 GPRESSURE: 48315000 -356.368 80.3401 157.111 323.656 -343.136 265.113 53.4559 299.307 -45.1936 PRESSAVG: 48315000 43.9293 -24.5058 105.515 -24.5059 21.5446 0.82825 105.515 0.82825 17.0886 GPRESSAVG: 48315000 44.7581 -24.5351 107.541 -25.6087 21.5863 0.528559 104.703 1.50549 18.0455 TIMING: 48315000 CPU: 89275.1, 0.00930166/step Wall: 89275.1, 0.00930166/step, 4.35369 hours remaining, 3950.851562 MB of memory 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 1923.0539 10593.3567 6943.4974 96.5318 -81488.3504 428.0195 0.0000 0.0000 24532.7623 -36971.1288 311.7655 -61503.8911 -36794.9764 309.7955 -267.6219 -248.2325 347633.0282 27.5208 28.1300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48315000 PRESSURE: 48315500 -653.827 307.509 20.0218 307.509 -570.718 -112.046 20.0218 -112.046 -129.13 GPRESSURE: 48315500 -588.166 336.676 9.71473 222.753 -664.26 -77.8594 -11.8358 -252.882 -45.0207 PRESSAVG: 48315500 -8.99424 39.1715 -23.0569 39.1715 13.163 35.7497 -23.0569 35.7497 18.7469 GPRESSAVG: 48315500 -9.13552 38.6204 -21.6853 39.5371 14.679 36.8447 -23.3059 35.4194 18.9049 TIMING: 48315500 CPU: 89279.7, 0.00922269/step Wall: 89279.7, 0.00922269/step, 4.31545 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48315500 1883.4286 10416.8216 6978.1122 87.3680 -80853.1266 128.6240 0.0000 0.0000 24446.1439 -36912.6283 310.6648 -61358.7722 -36729.3528 311.4014 -451.2249 -432.4820 350253.6670 7.6386 8.1495 PRESSURE: 48316000 35.6364 301.182 -335.134 301.182 -73.1795 -18.2205 -335.134 -18.2205 -159.439 GPRESSURE: 48316000 30.1938 140.891 -199.475 58.3552 -99.0205 16.0695 -372.071 14.9444 -12.8448 PRESSAVG: 48316000 -18.6074 -17.8205 30.9542 -17.8205 -34.4672 29.8851 30.9542 29.8851 -2.174 GPRESSAVG: 48316000 -17.1775 -17.2712 29.1955 -18.1831 -32.5372 28.6556 30.4293 29.146 -3.34591 TIMING: 48316000 CPU: 89284.4, 0.00927067/step Wall: 89284.4, 0.00927067/step, 4.33661 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48316000 1934.5032 10388.2550 6934.4206 84.5817 -81757.4711 678.9160 0.0000 0.0000 24348.3539 -37388.4407 309.4220 -61736.7946 -37222.9980 310.1185 -65.6608 -27.2238 347919.8363 -18.4162 -17.6869 LDB: ============= START OF LOAD BALANCING ============== 89287.8 LDB: ============== END OF LOAD BALANCING =============== 89287.8 LDB: =============== DONE WITH MIGRATION ================ 89287.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89288.1 LDB: Largest compute 454 load 0.045850 is 13.9% of average load 0.329044 LDB: Average compute 0.011278 is 3.4% of average load 0.329044 LDB: TIME 89288.1 LOAD: AVG 0.329044 MAX 0.352407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89288.1 LOAD: AVG 0.329044 MAX 0.352407 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89288.1 LOAD: AVG 0.329044 MAX 0.346217 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89288.1 LDB: =============== DONE WITH MIGRATION ================ 89288.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48316500 -295.886 -44.4764 111.903 -44.4764 726.687 -67.2221 111.903 -67.2221 180.598 GPRESSURE: 48316500 -122.57 -169.802 154.449 96.0783 574.372 -32.5562 186.667 99.7994 172.456 PRESSAVG: 48316500 35.5813 -29.3821 101.148 -29.3821 2.25363 9.83139 101.148 9.83139 13.4352 GPRESSAVG: 48316500 35.4186 -29.135 100.238 -28.4115 1.60884 11.2957 102.518 10.2981 13.8768 TIMING: 48316500 CPU: 89289, 0.00928153/step Wall: 89289, 0.00928153/step, 4.3404 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48316500 1932.4846 10445.9225 6985.7215 79.2199 -81266.2623 497.1025 0.0000 0.0000 24228.1597 -37097.6515 307.8946 -61325.8112 -36924.0572 309.3528 203.7995 208.0863 347814.0331 17.0900 16.9681 PRESSURE: 48317000 -90.4594 -157.169 600.73 -157.169 450.098 -24.1645 600.73 -24.1645 375.353 GPRESSURE: 48317000 -58.0591 -84.4874 438.647 -198.092 438.291 -191.283 612.377 -94.3764 485.575 PRESSAVG: 48317000 26.4689 -62.1051 55.0296 -62.1051 -19.711 -31.702 55.0296 -31.702 27.6442 GPRESSAVG: 48317000 28.0963 -63.2991 54.1045 -61.9741 -21.0156 -32.5428 52.7099 -29.5001 26.6933 TIMING: 48317000 CPU: 89293.7, 0.00928681/step Wall: 89293.7, 0.00928681/step, 4.34158 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48317000 1919.5757 10373.3054 6914.3849 90.1293 -81263.0286 557.6245 0.0000 0.0000 24477.0533 -36930.9555 311.0576 -61408.0088 -36759.8847 310.9527 244.9972 288.6022 349618.5248 11.4674 11.2580 PRESSURE: 48317500 145.439 337.136 558.182 337.136 222.964 -289.475 558.182 -289.475 557.962 GPRESSURE: 48317500 83.5352 96.9407 575.968 153.906 273.223 -225.646 493.187 -12.9762 621.384 PRESSAVG: 48317500 12.8611 -30.9717 -3.55122 -30.9717 -42.5733 48.0174 -3.55122 48.0174 -10.7536 GPRESSAVG: 48317500 10.5884 -31.1533 -1.71244 -30.8273 -41.7826 50.7521 -4.60931 46.7875 -9.07009 TIMING: 48317500 CPU: 89298.3, 0.00927002/step Wall: 89298.3, 0.00927002/step, 4.33245 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48317500 1916.2495 10565.7301 6894.0162 85.2179 -81439.2172 492.8018 0.0000 0.0000 24378.3894 -37106.8122 309.8037 -61485.2015 -36931.4194 311.0704 308.7883 326.0475 348376.8589 -13.4886 -13.4214 LDB: ============= START OF LOAD BALANCING ============== 89302.6 LDB: ============== END OF LOAD BALANCING =============== 89302.6 LDB: =============== DONE WITH MIGRATION ================ 89302.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89303 LDB: Largest compute 454 load 0.044035 is 13.4% of average load 0.328286 LDB: Average compute 0.011244 is 3.4% of average load 0.328286 LDB: TIME 89303 LOAD: AVG 0.328286 MAX 0.354693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89303 LOAD: AVG 0.328286 MAX 0.354693 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89303 LOAD: AVG 0.328286 MAX 0.346135 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89303 LDB: =============== DONE WITH MIGRATION ================ 89303 Info: useSync: 1 useProxySync: 0 PRESSURE: 48318000 -366.374 -136.144 -32.5176 -136.144 389.893 -0.126046 -32.5176 -0.126046 -90.8044 GPRESSURE: 48318000 -214.762 136.176 33.6433 -259.095 328.715 -22.1967 -142.943 90.8559 -67.9336 PRESSAVG: 48318000 -11.9139 -93.1387 9.10046 -93.1387 -11.9685 -36.6171 9.10046 -36.6171 -12.2802 GPRESSAVG: 48318000 -10.3932 -91.8982 9.94206 -90.112 -12.9345 -35.1658 9.524 -36.5025 -10.761 TIMING: 48318000 CPU: 89302.9, 0.00927426/step Wall: 89302.9, 0.00927426/step, 4.33314 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48318000 1915.0522 10496.8947 6867.7447 77.9010 -81430.4741 536.0065 0.0000 0.0000 24465.2722 -37071.6028 310.9079 -61536.8750 -36887.5939 310.4800 -22.4287 15.3396 349917.9528 -12.0542 -11.3629 PRESSURE: 48318500 173.498 -18.8747 122.057 -18.8747 -99.891 -316.177 122.057 -316.177 84.1125 GPRESSURE: 48318500 213.9 -158.026 164.119 -68.6095 -6.52508 -208.341 -40.698 14.073 17.9179 PRESSAVG: 48318500 71.5218 -50.574 46.6216 -50.574 -35.4 -96.6367 46.6216 -96.6367 9.03516 GPRESSAVG: 48318500 72.8161 -49.5907 45.9038 -53.4069 -36.1779 -96.5419 46.4874 -96.7535 8.96479 TIMING: 48318500 CPU: 89307.5, 0.00922059/step Wall: 89307.5, 0.00922059/step, 4.30679 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48318500 1905.2703 10388.3901 6853.7320 82.9469 -81509.3426 769.5685 0.0000 0.0000 24366.7804 -37142.6543 309.6562 -61509.4347 -36960.8426 309.9504 52.5730 75.0977 349578.6816 15.0523 15.2010 PRESSURE: 48319000 122.128 28.9207 -65.4612 28.9207 796.516 -28.3124 -65.4612 -28.3124 370.273 GPRESSURE: 48319000 161.713 184.486 -20.8572 -105.73 851.791 92.0329 -255.357 -100.723 337.418 PRESSAVG: 48319000 -68.3362 -50.7818 56.0679 -50.7818 4.11586 4.60144 56.0679 4.60144 16.7848 GPRESSAVG: 48319000 -67.0649 -51.3241 57.7642 -48.8333 4.55768 3.60136 57.3766 3.53992 17.7099 TIMING: 48319000 CPU: 89312.2, 0.00924034/step Wall: 89312.2, 0.00924034/step, 4.31473 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48319000 1860.1363 10586.0484 6892.5834 84.8792 -81690.1944 812.3911 0.0000 0.0000 24465.0902 -36989.0658 310.9056 -61454.1560 -36816.7989 309.7202 429.6390 450.3074 349641.4877 -15.8119 -14.9324 LDB: ============= START OF LOAD BALANCING ============== 89317.4 LDB: ============== END OF LOAD BALANCING =============== 89317.4 LDB: =============== DONE WITH MIGRATION ================ 89317.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89317.8 LDB: Largest compute 3084 load 0.046246 is 14.1% of average load 0.328806 LDB: Average compute 0.011265 is 3.4% of average load 0.328806 LDB: TIME 89317.8 LOAD: AVG 0.328806 MAX 0.354977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89317.8 LOAD: AVG 0.328806 MAX 0.354977 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89317.8 LOAD: AVG 0.328806 MAX 0.346678 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89317.8 LDB: =============== DONE WITH MIGRATION ================ 89317.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48319500 -0.533636 -600.056 482.814 -600.056 -186.82 7.37234 482.814 7.37234 -472.238 GPRESSURE: 48319500 -41.4678 -466.094 492.765 -470.124 -64.4365 100.424 364.383 9.56958 -496.298 PRESSAVG: 48319500 -21.7171 -79.086 -10.23 -79.086 17.1667 18.9624 -10.23 18.9624 -18.8911 GPRESSAVG: 48319500 -24.3188 -79.7233 -9.15602 -80.8272 17.8126 17.1493 -10.0308 20.2846 -19.6654 TIMING: 48319500 CPU: 89316.8, 0.00928239/step Wall: 89316.8, 0.00928239/step, 4.33307 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48319500 1951.6752 10405.5729 6907.1683 81.1567 -81290.4913 466.5536 0.0000 0.0000 24352.3501 -37126.0145 309.4728 -61478.3646 -36953.2126 310.3159 -219.8638 -200.7342 348966.6649 -7.8138 -8.7239 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 78.2835 -131.067 -47.785 -131.067 88.2042 164.639 -47.785 164.639 -156.275 GPRESSURE: 48320000 120.535 -238.385 16.5137 -131.752 145.347 180.334 106.778 260.081 -155.397 PRESSAVG: 48320000 23.8509 -112.118 -22.8283 -112.118 56.3502 -31.9042 -22.8283 -31.9042 21.1708 GPRESSAVG: 48320000 24.4307 -113.658 -21.5734 -111.572 54.9221 -32.7402 -22.3313 -30.0074 21.1405 TIMING: 48320000 CPU: 89321.4, 0.00927706/step Wall: 89321.4, 0.00927706/step, 4.3293 hours remaining, 3950.851562 MB of memory 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 1868.8284 10469.6469 6887.7803 90.7683 -81328.4610 502.6349 0.0000 0.0000 24502.2217 -37006.5806 311.3774 -61508.8023 -36823.6507 310.8040 3.4041 36.8281 348970.1238 33.7906 33.4977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48320000 PRESSURE: 48320500 -287.244 -65.1324 -261.426 -65.1324 47.4354 -371.524 -261.426 -371.524 225.487 GPRESSURE: 48320500 -256.408 167.757 -101.273 -140.344 -62.3484 -250.679 -383.558 -455.611 334.934 PRESSAVG: 48320500 -2.77043 -61.7746 42.7654 -61.7746 -20.6914 -71.1396 42.7654 -71.1396 -10.527 GPRESSAVG: 48320500 -2.61945 -60.5984 42.2429 -63.6774 -18.537 -71.0711 44.1613 -72.1911 -11.9011 TIMING: 48320500 CPU: 89326.1, 0.00929721/step Wall: 89326.1, 0.00929721/step, 4.33741 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48320500 1923.9852 10565.6421 6957.6343 83.8771 -81531.5731 607.3371 0.0000 0.0000 24448.3650 -36944.7323 310.6930 -61393.0973 -36764.6768 311.1046 -4.7739 5.3925 349199.3294 -11.3296 -11.0192 LDB: ============= START OF LOAD BALANCING ============== 89332.2 LDB: ============== END OF LOAD BALANCING =============== 89332.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89332.2 LDB: ============= START OF LOAD BALANCING ============== 89332.6 LDB: Largest compute 3084 load 0.046423 is 14.1% of average load 0.328499 LDB: Average compute 0.011246 is 3.4% of average load 0.328499 LDB: TIME 89332.6 LOAD: AVG 0.328499 MAX 0.35529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89332.6 LOAD: AVG 0.328499 MAX 0.35529 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89332.6 LOAD: AVG 0.328499 MAX 0.346018 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89332.6 LDB: =============== DONE WITH MIGRATION ================ 89332.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48321000 -261.392 -163.949 1.38305 -163.949 171.506 -57.7491 1.38305 -57.7491 166.856 GPRESSURE: 48321000 -74.3963 -296.068 -48.2234 -129.055 96.6812 6.11944 -11.081 -98.3148 163.216 PRESSAVG: 48321000 -4.4768 -7.50694 -26.9762 -7.50694 -17.8461 -32.9944 -26.9762 -32.9944 11.3862 GPRESSAVG: 48321000 -4.64744 -6.30429 -26.5727 -7.43222 -18.1922 -33.1871 -29.5604 -30.797 14.1607 TIMING: 48321000 CPU: 89330.7, 0.00926512/step Wall: 89330.7, 0.00926512/step, 4.32115 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48321000 1901.5399 10416.3410 6946.1667 88.8272 -81329.0768 515.5580 0.0000 0.0000 24460.9282 -36999.7157 310.8527 -61460.6439 -36811.9555 311.4198 25.6567 61.8337 350310.2948 -3.6456 -2.8930 PRESSURE: 48321500 40.0003 316.98 -155.491 316.98 101.515 -223.937 -155.491 -223.937 192.855 GPRESSURE: 48321500 35.2355 332.358 46.9532 346.68 238.341 -21.8116 -272.195 -243.977 146.72 PRESSAVG: 48321500 -20.3054 -11.4457 -31.8664 -11.4457 17.7862 -56.5663 -31.8664 -56.5663 5.84321 GPRESSAVG: 48321500 -20.6787 -11.6955 -32.0566 -12.5237 17.6777 -56.6789 -29.9055 -56.4458 7.30667 TIMING: 48321500 CPU: 89335.3, 0.00921112/step Wall: 89335.3, 0.00921112/step, 4.29468 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48321500 1913.5809 10564.3294 6925.5312 84.1034 -81504.4767 695.9822 0.0000 0.0000 24605.8721 -36715.0776 312.6946 -61320.9497 -36543.3663 310.7500 111.4569 140.0991 350487.7226 1.1080 1.4352 PRESSURE: 48322000 401.628 -210.916 26.0101 -210.916 -134.552 -150.137 26.0101 -150.137 171.075 GPRESSURE: 48322000 342.931 -131.755 122.808 -195.624 -47.7014 -199.152 3.19862 -22.8581 254.917 PRESSAVG: 48322000 -22.2622 -35.5749 -45.4713 -35.5749 -13.3851 -59.2156 -45.4713 -59.2156 14.1433 GPRESSAVG: 48322000 -23.5213 -34.4417 -45.4361 -37.3445 -14.3314 -60.3149 -44.9309 -60.6441 13.6885 TIMING: 48322000 CPU: 89339.9, 0.00920735/step Wall: 89339.9, 0.00920735/step, 4.29165 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48322000 1937.8240 10455.0146 6900.8747 97.9171 -81538.4481 735.1447 0.0000 0.0000 24649.5300 -36762.1430 313.2494 -61411.6730 -36582.6584 311.9218 146.0503 183.3822 350576.7374 -7.1680 -8.0548 PRESSURE: 48322500 266.822 186.042 -25.4589 186.042 -29.2777 152.261 -25.4589 152.261 187.666 GPRESSURE: 48322500 129.415 153.006 -77.4449 286.234 96.1111 175.565 -233.144 -12.1909 268.055 PRESSAVG: 48322500 -30.8714 -13.0804 -11.1073 -13.0804 50.4749 17.667 -11.1073 17.667 18.5798 GPRESSAVG: 48322500 -29.1028 -14.0739 -12.8138 -11.4604 50.5324 18.0967 -10.0713 17.4852 19.8149 TIMING: 48322500 CPU: 89344.5, 0.00918114/step Wall: 89344.5, 0.00918114/step, 4.27816 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48322500 1876.2678 10403.0188 6933.0631 93.7692 -81325.8234 574.6152 0.0000 0.0000 24492.2564 -36952.8329 311.2508 -61445.0893 -36759.1171 311.2781 141.7369 164.5271 351139.7062 12.7277 13.7482 LDB: ============= START OF LOAD BALANCING ============== 89347 LDB: ============== END OF LOAD BALANCING =============== 89347 LDB: =============== DONE WITH MIGRATION ================ 89347 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89347.4 LDB: Largest compute 3083 load 0.044349 is 13.5% of average load 0.328011 LDB: Average compute 0.011216 is 3.4% of average load 0.328011 LDB: TIME 89347.4 LOAD: AVG 0.328011 MAX 0.355951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89347.4 LOAD: AVG 0.328011 MAX 0.355951 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89347.4 LOAD: AVG 0.328011 MAX 0.345704 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89347.4 LDB: =============== DONE WITH MIGRATION ================ 89347.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48323000 288.891 -407.106 101.181 -407.106 246.297 18.7751 101.181 18.7751 -220.166 GPRESSURE: 48323000 243.172 -370.621 67.9232 -388.63 250.338 168.474 354.186 -34.997 -97.5087 PRESSAVG: 48323000 -3.67537 12.8197 5.39547 12.8197 -13.4085 55.7235 5.39547 55.7235 18.9284 GPRESSAVG: 48323000 -3.51711 16.3003 6.20101 10.2752 -12.6466 54.8806 4.74191 54.3781 17.6455 TIMING: 48323000 CPU: 89349.1, 0.00923791/step Wall: 89349.1, 0.00923791/step, 4.30333 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48323000 1876.9141 10306.8657 7003.9319 97.3391 -81389.9629 522.9934 0.0000 0.0000 24400.4636 -37181.4551 310.0843 -61581.9187 -37010.2505 309.2447 105.0074 132.0004 350818.2672 0.6149 0.4939 PRESSURE: 48323500 52.5874 -286.633 107.556 -286.633 -288.975 -211.078 107.556 -211.078 -215.501 GPRESSURE: 48323500 -14.8541 -344.239 6.0506 -264.531 -268.457 -196.33 461.606 -301.277 -124.532 PRESSAVG: 48323500 56.0304 1.18879 -62.2691 1.18879 -7.73781 -3.30997 -62.2691 -3.30997 8.12762 GPRESSAVG: 48323500 57.4054 -0.766423 -64.2221 1.34322 -7.93306 -4.26497 -61.3428 -5.16282 8.72838 TIMING: 48323500 CPU: 89353.8, 0.00930986/step Wall: 89353.8, 0.00930986/step, 4.33555 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48323500 1844.0464 10482.4028 6922.3762 82.5383 -81300.1147 381.3495 0.0000 0.0000 24505.8299 -37081.5715 311.4233 -61587.4015 -36901.2533 310.2504 -150.6296 -135.9476 350176.1618 18.8067 19.4002 PRESSURE: 48324000 -23.3435 13.9566 304.275 13.9566 -242.213 99.9327 304.275 99.9327 770.406 GPRESSURE: 48324000 90.7769 155.4 504.334 -308.876 -200.958 40.6507 336.594 189.993 689.747 PRESSAVG: 48324000 -21.0255 31.3229 19.6744 31.3229 -23.5384 -14.3785 19.6744 -14.3785 35.6389 GPRESSAVG: 48324000 -21.3622 32.611 20.7348 31.1351 -21.2867 -12.0696 17.1867 -14.4955 34.2491 TIMING: 48324000 CPU: 89358.4, 0.00928281/step Wall: 89358.4, 0.00928281/step, 4.32166 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48324000 1895.9069 10417.2689 6901.7152 82.6953 -81303.9268 664.0191 0.0000 0.0000 24522.8287 -36819.4927 311.6393 -61342.3214 -36642.4805 310.7927 168.2831 193.1888 349468.5728 -2.9750 -2.7999 LDB: ============= START OF LOAD BALANCING ============== 89361.8 LDB: ============== END OF LOAD BALANCING =============== 89361.8 LDB: =============== DONE WITH MIGRATION ================ 89361.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89362.2 LDB: Largest compute 3083 load 0.046714 is 14.2% of average load 0.328799 LDB: Average compute 0.011277 is 3.4% of average load 0.328799 LDB: TIME 89362.2 LOAD: AVG 0.328799 MAX 0.369362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89362.2 LOAD: AVG 0.328799 MAX 0.369362 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89362.2 LOAD: AVG 0.328799 MAX 0.346649 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89362.2 LDB: =============== DONE WITH MIGRATION ================ 89362.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48324500 -307.053 146.983 245.483 146.983 -382.834 438.145 245.483 438.145 156.278 GPRESSURE: 48324500 -244.053 63.5175 314.539 32.9521 -281.996 452.201 99.6615 408.096 58.321 PRESSAVG: 48324500 19.8839 19.2678 -0.369788 19.2678 -24.2698 1.08538 -0.369788 1.08538 4.01767 GPRESSAVG: 48324500 18.5994 19.4332 1.05908 18.844 -25.6942 -2.10483 2.42784 -0.63102 5.44918 TIMING: 48324500 CPU: 89363.1, 0.00928596/step Wall: 89363.1, 0.00928596/step, 4.32184 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48324500 1889.3311 10515.6732 6868.0331 92.4715 -81363.8269 704.3818 0.0000 0.0000 24613.8701 -36680.0660 312.7963 -61293.9361 -36501.2814 311.9739 -177.8696 -155.9093 350054.3672 -0.1227 -0.5485 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 -245.75 -157.141 22.1755 -157.141 -296.912 -210.644 22.1755 -210.644 -367.81 GPRESSURE: 48325000 -192.777 -180.245 22.8971 -139.669 -262.573 -229.607 117.587 -238.397 -376.345 PRESSAVG: 48325000 6.38136 -17.1625 96.8828 -17.1625 32.1142 -22.9743 96.8828 -22.9743 1.66753 GPRESSAVG: 48325000 7.08524 -16.4605 96.2637 -17.4564 31.0743 -22.2067 95.5858 -20.5181 1.90084 TIMING: 48325000 CPU: 89367.7, 0.00926281/step Wall: 89367.7, 0.00926281/step, 4.30978 hours remaining, 3950.851562 MB of memory 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 1900.5299 10361.1670 6895.1675 91.0880 -81336.9102 598.3485 0.0000 0.0000 24446.5777 -37044.0316 310.6703 -61490.6093 -36851.0577 311.2942 -303.4909 -277.2316 349957.2515 13.3877 13.3534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48325000 PRESSURE: 48325500 154.689 74.1094 -180.811 74.1094 -588.484 -251.372 -180.811 -251.372 54.0611 GPRESSURE: 48325500 131.788 163.838 -138.404 -72.6004 -529.432 -86.7839 -158.169 -167.398 73.4518 PRESSAVG: 48325500 -15.2314 41.8407 -21.1016 41.8407 -6.70805 -26.0493 -21.1016 -26.0493 0.742875 GPRESSAVG: 48325500 -15.2664 44.7231 -22.4431 41.1437 -5.95555 -24.6492 -19.8217 -25.3864 0.7087 TIMING: 48325500 CPU: 89372.3, 0.00922752/step Wall: 89372.3, 0.00922751/step, 4.29208 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48325500 1904.0153 10365.8942 6934.4728 100.4329 -81460.7100 717.1366 0.0000 0.0000 24371.6516 -37067.1066 309.7181 -61438.7582 -36891.0267 309.2540 -126.5780 -108.0641 351410.1296 -7.0655 -6.8377 LDB: ============= START OF LOAD BALANCING ============== 89376.6 LDB: ============== END OF LOAD BALANCING =============== 89376.6 LDB: =============== DONE WITH MIGRATION ================ 89376.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89377 LDB: Largest compute 458 load 0.042032 is 12.8% of average load 0.328772 LDB: Average compute 0.011241 is 3.4% of average load 0.328772 LDB: TIME 89377 LOAD: AVG 0.328772 MAX 0.352006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89377 LOAD: AVG 0.328772 MAX 0.352006 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89377 LOAD: AVG 0.328772 MAX 0.34647 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89377 LDB: =============== DONE WITH MIGRATION ================ 89377 Info: useSync: 1 useProxySync: 0 PRESSURE: 48326000 -130.834 -36.9766 170.424 -36.9766 -628.401 181.372 170.424 181.372 -764.749 GPRESSURE: 48326000 -85.0994 -28.6818 185.583 -0.338194 -652.763 165.99 147.331 234.198 -713.968 PRESSAVG: 48326000 43.7579 9.5763 -45.5722 9.5763 -22.9586 1.96008 -45.5722 1.96008 -0.811466 GPRESSAVG: 48326000 44.9495 8.82765 -42.9727 7.54444 -22.7062 2.27258 -47.3037 1.36182 -0.029076 TIMING: 48326000 CPU: 89376.9, 0.00921942/step Wall: 89376.9, 0.00921942/step, 4.28703 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48326000 1990.2071 10405.4908 6961.2552 89.9695 -81163.4077 428.5322 0.0000 0.0000 24344.9475 -36943.0054 309.3788 -61287.9529 -36770.2563 310.7130 -507.9945 -483.9433 349992.7743 6.6626 7.4047 PRESSURE: 48326500 -77.1504 -54.9033 -38.0795 -54.9033 -38.1964 -154.599 -38.0795 -154.599 -983.714 GPRESSURE: 48326500 -32.2781 -196.672 -24.441 -74.2466 -57.4074 -85.755 -86.1471 -346.881 -923.872 PRESSAVG: 48326500 21.6308 -41.0274 5.67482 -41.0274 48.865 -52.4472 5.67482 -52.4472 -25.6699 GPRESSAVG: 48326500 22.6827 -42.6714 3.44089 -42.4364 49.1776 -52.4047 6.14284 -52.4997 -26.9518 TIMING: 48326500 CPU: 89381.5, 0.00918798/step Wall: 89381.5, 0.00918798/step, 4.27114 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48326500 1894.0961 10433.3428 6915.4584 95.8602 -81363.1765 564.2250 0.0000 0.0000 24419.5966 -37040.5973 310.3274 -61460.1939 -36865.3615 310.8273 -366.3534 -337.8524 349962.6646 14.9420 14.9695 PRESSURE: 48327000 315.316 135.619 107.958 135.619 241.632 223.814 107.958 223.814 123.734 GPRESSURE: 48327000 364.73 201.185 154.095 304.683 388.041 138.4 33.4695 324.04 -8.10271 PRESSAVG: 48327000 -24.2495 45.0044 7.79146 45.0044 -11.5406 -29.2542 7.79146 -29.2542 -30.2304 GPRESSAVG: 48327000 -23.0267 44.6893 7.85743 46.5471 -11.8681 -28.5603 6.75558 -30.0435 -29.8437 TIMING: 48327000 CPU: 89386.2, 0.00935051/step Wall: 89386.2, 0.00935051/step, 4.34539 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48327000 1900.2682 10416.6711 6925.5445 85.7944 -81424.1238 650.5897 0.0000 0.0000 24643.6667 -36801.5893 313.1749 -61445.2560 -36633.8736 310.4065 226.8940 248.2228 350035.4364 -22.0069 -21.5795 LDB: ============= START OF LOAD BALANCING ============== 89391.4 LDB: ============== END OF LOAD BALANCING =============== 89391.4 LDB: =============== DONE WITH MIGRATION ================ 89391.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89391.8 LDB: Largest compute 454 load 0.045108 is 13.8% of average load 0.327310 LDB: Average compute 0.011200 is 3.4% of average load 0.327310 LDB: TIME 89391.8 LOAD: AVG 0.32731 MAX 0.354956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89391.8 LOAD: AVG 0.32731 MAX 0.354956 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89391.8 LOAD: AVG 0.32731 MAX 0.344792 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89391.8 LDB: =============== DONE WITH MIGRATION ================ 89391.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48327500 572.315 25.5685 -137.689 25.5685 -32.9177 126.447 -137.689 126.447 -85.9249 GPRESSURE: 48327500 327.456 -27.1466 -178.665 -90.6265 105.17 164.949 -224.064 255.484 138.054 PRESSAVG: 48327500 -32.5404 19.3768 -33.4424 19.3768 71.1222 -34.7591 -33.4424 -34.7591 -10.1911 GPRESSAVG: 48327500 -33.9075 21.0456 -32.8686 19.0481 71.219 -35.105 -34.4686 -33.948 -10.5679 TIMING: 48327500 CPU: 89390.8, 0.00920349/step Wall: 89390.8, 0.00920349/step, 4.27579 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48327500 1902.4971 10437.3444 6881.2592 88.6009 -81535.2442 812.6056 0.0000 0.0000 24598.6026 -36814.3345 312.6022 -61412.9371 -36643.0357 310.2704 151.1575 190.2266 350895.4948 9.4636 8.9145 PRESSURE: 48328000 840.605 133.275 71.6117 133.275 133.561 -45.6278 71.6117 -45.6278 -7.62098 GPRESSURE: 48328000 730.62 -33.7966 4.06026 143.901 182.383 -135.213 -117.321 91.5906 150.239 PRESSAVG: 48328000 -32.0222 39.6137 -42.2279 39.6137 48.4374 44.4388 -42.2279 44.4388 9.17177 GPRESSAVG: 48328000 -31.0241 39.8536 -42.8604 39.7822 48.9007 45.9002 -43.4597 43.9217 8.16714 TIMING: 48328000 CPU: 89395.4, 0.00920894/step Wall: 89395.4, 0.00920894/step, 4.27704 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48328000 1879.7329 10395.4301 6909.7371 92.6647 -81588.1260 809.4269 0.0000 0.0000 24426.0143 -37075.1200 310.4090 -61501.1343 -36899.1225 310.4638 322.1817 354.4139 349976.1412 8.5290 8.6813 PRESSURE: 48328500 240.618 -241.776 9.28459 -241.776 -12.871 -185.801 9.28459 -185.801 574.147 GPRESSURE: 48328500 276.877 -154.399 -23.6012 -250.329 59.472 -198.955 193.781 -154.953 505.522 PRESSAVG: 48328500 -61.6663 41.7619 8.93094 41.7619 45.9635 -45.8858 8.93094 -45.8858 -2.81503 GPRESSAVG: 48328500 -60.613 40.968 6.99204 44.35 46.4141 -46.4822 8.72235 -46.3823 -2.14805 TIMING: 48328500 CPU: 89400, 0.00914418/step Wall: 89400, 0.00914418/step, 4.24569 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48328500 1860.5022 10344.6236 6994.2497 96.4624 -81656.5592 769.4043 0.0000 0.0000 24406.4148 -37184.9022 310.1599 -61591.3170 -37008.3585 309.5237 267.2979 280.6238 350151.4567 -6.1726 -5.4490 LDB: ============= START OF LOAD BALANCING ============== 89406.1 LDB: ============== END OF LOAD BALANCING =============== 89406.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89406.1 LDB: ============= START OF LOAD BALANCING ============== 89406.5 LDB: Largest compute 3083 load 0.047058 is 14.4% of average load 0.327592 LDB: Average compute 0.011213 is 3.4% of average load 0.327592 LDB: TIME 89406.5 LOAD: AVG 0.327592 MAX 0.357139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89406.5 LOAD: AVG 0.327592 MAX 0.357139 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89406.5 LOAD: AVG 0.327592 MAX 0.345395 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89406.5 LDB: =============== DONE WITH MIGRATION ================ 89406.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48329000 -109.122 -22.6828 -200.152 -22.6828 -143.728 -316.806 -200.152 -316.806 -416.4 GPRESSURE: 48329000 -28.9912 -133.771 -65.6674 -14.3049 -208.633 -255.111 -318.628 -500.655 -436.531 PRESSAVG: 48329000 -8.32943 -2.36368 -19.6226 -2.36368 -15.508 -10.0252 -19.6226 -10.0252 -11.9182 GPRESSAVG: 48329000 -8.49513 -1.83871 -18.3909 -3.5582 -15.0752 -9.74703 -18.8464 -9.63692 -13.2781 TIMING: 48329000 CPU: 89404.6, 0.00921941/step Wall: 89404.6, 0.00921942/step, 4.27935 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48329000 1900.3513 10465.8929 6981.3533 108.0558 -81277.1969 623.9510 0.0000 0.0000 24359.2899 -36838.3026 309.5610 -61197.5925 -36662.0237 309.7900 -223.0831 -224.7184 351186.8746 -11.9185 -12.2828 PRESSURE: 48329500 348.836 -335.103 78.7938 -335.103 -434.685 277.639 78.7938 277.639 -320.316 GPRESSURE: 48329500 306.514 -207.472 169.937 -217.197 -472.269 259.06 255.332 144.587 -232.888 PRESSAVG: 48329500 17.0936 -17.9736 -85.9815 -17.9736 -16.3707 -59.5247 -85.9815 -59.5247 24.9696 GPRESSAVG: 48329500 16.7479 -16.4692 -87.4352 -16.3492 -15.975 -59.9885 -85.7393 -57.5339 24.5854 TIMING: 48329500 CPU: 89409.2, 0.00916175/step Wall: 89409.2, 0.00916175/step, 4.25131 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48329500 1964.8089 10511.8593 6923.2146 98.9490 -81364.0339 653.0452 0.0000 0.0000 24510.9202 -36701.2367 311.4880 -61212.1569 -36515.7557 311.5411 -135.3885 -132.8814 351330.8692 8.5642 8.4528 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 -54.7334 -117.558 151.231 -117.558 66.1937 58.8563 151.231 58.8563 -285.813 GPRESSURE: 48330000 -46.9662 -251.681 32.631 83.9965 135.039 122.53 237.712 132.123 -324.423 PRESSAVG: 48330000 75.995 5.02182 -2.58659 5.02182 -23.2592 -9.26751 -2.58659 -9.26751 22.2166 GPRESSAVG: 48330000 77.2582 2.27299 -2.09834 4.20404 -22.6798 -9.57873 -4.34796 -9.69903 23.1338 TIMING: 48330000 CPU: 89413.8, 0.00923888/step Wall: 89413.8, 0.00923888/step, 4.28581 hours remaining, 3950.851562 MB of memory 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 1910.7620 10565.5315 6886.2589 90.1645 -81115.9195 472.7068 0.0000 0.0000 24588.1933 -36602.3026 312.4700 -61190.4959 -36413.6956 311.3155 -91.4509 -78.7833 351817.2026 24.9841 25.9041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48330000 PRESSURE: 48330500 158.092 3.18216 49.7746 3.18216 283.194 -94.0224 49.7746 -94.0224 -126.333 GPRESSURE: 48330500 160.014 54.1793 16.2693 191.27 336.445 -105.943 -35.2556 -42.9019 -117.363 PRESSAVG: 48330500 -42.1679 8.10732 -19.7021 8.10732 3.47334 34.3611 -19.7021 34.3611 2.51806 GPRESSAVG: 48330500 -42.3404 8.56561 -19.0888 7.3175 5.80485 31.8201 -18.954 32.752 1.14369 TIMING: 48330500 CPU: 89418.4, 0.00918932/step Wall: 89418.4, 0.00918932/step, 4.26155 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48330500 1926.0586 10312.4454 6890.4709 87.3467 -81452.3501 821.4868 0.0000 0.0000 24406.9373 -37007.6043 310.1665 -61414.5416 -36824.8402 310.6601 104.9842 126.3652 350386.2954 -12.0588 -11.7973 LDB: ============= START OF LOAD BALANCING ============== 89420.8 LDB: ============== END OF LOAD BALANCING =============== 89420.8 LDB: =============== DONE WITH MIGRATION ================ 89420.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89421.2 LDB: Largest compute 3083 load 0.042193 is 12.8% of average load 0.328949 LDB: Average compute 0.011219 is 3.4% of average load 0.328949 LDB: TIME 89421.2 LOAD: AVG 0.328949 MAX 0.355299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89421.2 LOAD: AVG 0.328949 MAX 0.355299 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89421.2 LOAD: AVG 0.328949 MAX 0.345963 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89421.2 LDB: =============== DONE WITH MIGRATION ================ 89421.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48331000 394.56 251.134 261.294 251.134 409.387 80.0639 261.294 80.0639 232.593 GPRESSURE: 48331000 466.805 207.892 17.5308 423.191 280.91 48.9877 255.565 -97.2622 270.101 PRESSAVG: 48331000 -12.559 -7.91995 -33.9949 -7.91995 7.86633 -2.05805 -33.9949 -2.05805 2.57361 GPRESSAVG: 48331000 -13.2881 -6.022 -36.2926 -8.12908 7.03192 -2.51129 -33.5468 -1.83153 3.31886 TIMING: 48331000 CPU: 89423, 0.0092053/step Wall: 89423, 0.0092053/step, 4.26768 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48331000 1835.7373 10447.2419 6857.5632 91.1767 -81668.9382 888.0339 0.0000 0.0000 24390.2254 -37158.9599 309.9542 -61549.1852 -36977.3028 309.7007 345.5133 339.2722 350889.7215 -0.7063 -0.9791 PRESSURE: 48331500 -56.8428 -199.473 -59.099 -199.473 366.368 -86.6438 -59.099 -86.6438 -37.0919 GPRESSURE: 48331500 -10.4391 77.7321 -46.3379 -271.509 396.656 11.8796 -101.708 61.4396 -50.0187 PRESSAVG: 48331500 -70.6307 29.2026 25.283 29.2026 -16.4629 17.5164 25.283 17.5164 -31.2457 GPRESSAVG: 48331500 -69.9154 28.8677 25.8837 29.1122 -17.5432 18.9145 23.661 15.9899 -29.5172 TIMING: 48331500 CPU: 89427.6, 0.00915835/step Wall: 89427.6, 0.00915835/step, 4.24464 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48331500 1887.0945 10460.8693 6876.4977 81.8145 -81304.2489 565.9085 0.0000 0.0000 24253.3894 -37178.6751 308.2152 -61432.0644 -37013.2536 309.8633 90.8111 112.0660 350500.1189 -39.4464 -38.9919 PRESSURE: 48332000 306.752 249.05 -95.6676 249.05 335.236 312.551 -95.6676 312.551 -67.1994 GPRESSURE: 48332000 255.373 393.026 -140.783 39.8195 412.522 239.55 -18.171 -5.88854 -82.0436 PRESSAVG: 48332000 -12.044 -21.2077 -35.4724 -21.2077 -7.07861 4.05169 -35.4724 4.05169 4.81414 GPRESSAVG: 48332000 -13.1905 -19.3654 -36.1509 -19.2741 -7.30089 3.70057 -35.7171 5.76667 3.86035 TIMING: 48332000 CPU: 89432.2, 0.00916407/step Wall: 89432.2, 0.00916407/step, 4.24602 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48332000 1972.9320 10450.9995 6826.9545 92.3543 -81572.5104 867.5972 0.0000 0.0000 24374.8779 -36986.7949 309.7591 -61361.6728 -36813.8440 309.6498 191.5962 195.2838 350117.7960 -4.7695 -5.5437 LDB: ============= START OF LOAD BALANCING ============== 89435.5 LDB: ============== END OF LOAD BALANCING =============== 89435.5 LDB: =============== DONE WITH MIGRATION ================ 89435.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89435.9 LDB: Largest compute 732 load 0.043794 is 13.4% of average load 0.328029 LDB: Average compute 0.011223 is 3.4% of average load 0.328029 LDB: TIME 89435.9 LOAD: AVG 0.328029 MAX 0.351875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89435.9 LOAD: AVG 0.328029 MAX 0.351875 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89435.9 LOAD: AVG 0.328029 MAX 0.345765 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89435.9 LDB: =============== DONE WITH MIGRATION ================ 89435.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48332500 -143.912 -186.996 64.0965 -186.996 318.992 308.186 64.0965 308.186 189.428 GPRESSURE: 48332500 -127.048 -99.3 -68.9578 -352.674 454.776 219.537 -92.165 395.441 199.597 PRESSAVG: 48332500 -10.2247 42.6336 34.4163 42.6336 -40.2838 -20.4205 34.4163 -20.4205 0.441449 GPRESSAVG: 48332500 -9.40901 43.4865 32.8541 38.8234 -37.6632 -17.7771 33.272 -22.0814 -0.442302 TIMING: 48332500 CPU: 89436.7, 0.00916205/step Wall: 89436.7, 0.00916205/step, 4.24381 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48332500 1884.0118 10258.1533 6933.1787 94.0144 -81562.6056 899.3917 0.0000 0.0000 24541.1646 -36952.6911 311.8723 -61493.8558 -36773.2130 310.5049 121.5027 175.7751 350673.3788 -16.6890 -15.8382 PRESSURE: 48333000 66.301 -94.1024 -107.262 -94.1024 -148.761 348.58 -107.262 348.58 -52.7837 GPRESSURE: 48333000 115.283 -274.211 -151.958 -196.346 -86.7765 271.952 45.7484 177.389 -44.5905 PRESSAVG: 48333000 -36.0234 -7.46887 -21.6307 -7.46887 10.0335 14.1923 -21.6307 14.1923 -3.4665 GPRESSAVG: 48333000 -37.6851 -9.68042 -21.3457 -5.69521 10.2552 14.4917 -21.2576 14.9895 -1.48554 TIMING: 48333000 CPU: 89441.3, 0.00917746/step Wall: 89441.3, 0.00917746/step, 4.24967 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48333000 1893.3840 10631.5744 6896.5844 88.8764 -81224.4869 688.0680 0.0000 0.0000 24344.9229 -36681.0768 309.3784 -61025.9997 -36502.0018 310.4668 -45.0814 -5.3613 350154.2566 -9.8188 -9.6385 PRESSURE: 48333500 123.221 -408.059 308.628 -408.059 -202.498 48.7366 308.628 48.7366 -189.347 GPRESSURE: 48333500 89.7446 -312.546 176.977 -260.498 -95.1097 47.3289 210.785 -154.761 -218.543 PRESSAVG: 48333500 13.4191 0.527017 -14.2156 0.527017 -31.8344 37.7159 -14.2156 37.7159 7.01327 GPRESSAVG: 48333500 15.912 0.503176 -11.6954 -0.0918919 -31.8444 38.3391 -15.5108 39.4134 6.00518 TIMING: 48333500 CPU: 89445.9, 0.00923298/step Wall: 89445.9, 0.00923298/step, 4.2741 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48333500 1877.7646 10565.2507 6949.3475 94.7555 -81310.8456 549.2802 0.0000 0.0000 24544.8463 -36729.6008 311.9191 -61274.4472 -36555.0984 311.2524 -89.5412 -74.6359 349429.8266 -3.8007 -3.3091 LDB: ============= START OF LOAD BALANCING ============== 89450.2 LDB: ============== END OF LOAD BALANCING =============== 89450.2 LDB: =============== DONE WITH MIGRATION ================ 89450.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89450.6 LDB: Largest compute 3083 load 0.046823 is 14.2% of average load 0.329212 LDB: Average compute 0.011247 is 3.4% of average load 0.329212 LDB: TIME 89450.6 LOAD: AVG 0.329212 MAX 0.351554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89450.6 LOAD: AVG 0.329212 MAX 0.351554 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89450.6 LOAD: AVG 0.329212 MAX 0.346488 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89450.6 LDB: =============== DONE WITH MIGRATION ================ 89450.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48334000 377.958 -226.825 -92.9166 -226.825 334.094 -45.9637 -92.9166 -45.9637 -68.6807 GPRESSURE: 48334000 433.529 -180.464 -26.7975 -143.473 258.011 -68.4333 0.152834 -136.359 74.3844 PRESSAVG: 48334000 -33.9328 -16.9294 5.60998 -16.9294 13.5659 -2.59098 5.60998 -2.59098 27.5727 GPRESSAVG: 48334000 -32.7169 -15.3202 2.64024 -18.7798 13.2012 -3.66489 8.39443 -1.81586 25.7303 TIMING: 48334000 CPU: 89450.6, 0.00922916/step Wall: 89450.6, 0.00922916/step, 4.27105 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48334000 1949.4378 10507.4549 6874.5670 83.0819 -81808.4704 911.1335 0.0000 0.0000 24379.4342 -37103.3612 309.8170 -61482.7953 -36925.1043 310.4630 214.4571 255.3082 349300.0513 2.4019 2.0715 PRESSURE: 48334500 -340.041 -12.5305 360.776 -12.5305 317.179 -261.933 360.776 -261.933 -166.232 GPRESSURE: 48334500 -267.344 -24.1765 310.592 -42.6027 288.034 -195.012 252.16 -296.322 -110.095 PRESSAVG: 48334500 10.6654 39.526 -19.866 39.526 -15.6607 43.1608 -19.866 43.1608 -0.543565 GPRESSAVG: 48334500 9.8712 38.957 -18.2436 39.609 -16.9806 42.7027 -20.7952 42.8431 0.233474 TIMING: 48334500 CPU: 89455.1, 0.00916862/step Wall: 89455.1, 0.00916862/step, 4.24176 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48334500 1908.3517 10415.9110 6896.0172 79.9203 -81637.7438 698.3411 0.0000 0.0000 24568.2703 -37070.9322 312.2168 -61639.2025 -36893.5166 310.3622 -63.0313 -29.8018 350081.4680 -1.8463 -2.2920 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 25.516 -146.077 -201.189 -146.077 -31.1988 -339.732 -201.189 -339.732 350.415 GPRESSURE: 48335000 -9.22221 -254.772 -256.745 -264.695 104.038 -229.639 -88.9608 -344.778 352.94 PRESSAVG: 48335000 13.2469 16.3635 53.9406 16.3635 1.87365 -10.161 53.9406 -10.161 2.62433 GPRESSAVG: 48335000 12.9658 15.8286 54.4645 16.9218 2.00371 -8.12567 55.1212 -9.94979 2.65977 TIMING: 48335000 CPU: 89459.8, 0.00923275/step Wall: 89459.8, 0.00923275/step, 4.27015 hours remaining, 3950.851562 MB of memory 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 1861.1884 10437.7795 6893.3024 90.6282 -81519.8369 629.8777 0.0000 0.0000 24418.0408 -37189.0200 310.3076 -61607.0608 -37006.0066 310.5423 114.9109 149.2519 349850.5263 5.9150 5.8764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48335000 LDB: ============= START OF LOAD BALANCING ============== 89465 LDB: ============== END OF LOAD BALANCING =============== 89465 LDB: =============== DONE WITH MIGRATION ================ 89465 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89465.4 LDB: Largest compute 454 load 0.042212 is 12.8% of average load 0.328905 LDB: Average compute 0.011239 is 3.4% of average load 0.328905 LDB: TIME 89465.4 LOAD: AVG 0.328905 MAX 0.348176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89465.4 LOAD: AVG 0.328905 MAX 0.348176 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89465.4 LOAD: AVG 0.328905 MAX 0.346239 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89465.4 LDB: =============== DONE WITH MIGRATION ================ 89465.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48335500 -41.929 264.415 -10.6038 264.415 -139.731 -367.136 -10.6038 -367.136 110.335 GPRESSURE: 48335500 84.5474 234.632 -1.44218 202.681 -225.359 -238.746 38.1234 -28.4187 165.521 PRESSAVG: 48335500 -19.0096 28.9875 25.3388 28.9875 -26.6432 -3.10176 25.3388 -3.10176 9.83711 GPRESSAVG: 48335500 -18.0694 27.9403 26.3428 28.3664 -27.2108 -4.31471 26.9015 0.255984 9.91138 TIMING: 48335500 CPU: 89464.4, 0.00936432/step Wall: 89464.4, 0.00936432/step, 4.3297 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48335500 1926.2485 10325.0272 6882.7141 80.4803 -81526.0013 641.1535 0.0000 0.0000 24410.2899 -37260.0879 310.2091 -61670.3777 -37087.6281 308.8991 -23.7749 8.2364 349217.7510 -11.9386 -11.7896 PRESSURE: 48336000 18.932 305.367 51.8698 305.367 -74.2228 197.489 51.8698 197.489 259.212 GPRESSURE: 48336000 48.4003 400.949 107.171 182.587 108.822 192.398 -57.5122 321.436 135.014 PRESSAVG: 48336000 -46.0224 21.0656 21.2378 21.0656 69.0199 10.4012 21.2378 10.4012 -14.5029 GPRESSAVG: 48336000 -46.04 21.7033 21.3063 20.4483 67.9436 7.04475 20.3533 12.4242 -14.3723 TIMING: 48336000 CPU: 89469, 0.00919826/step Wall: 89469, 0.00919826/step, 4.25164 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48336000 1890.8164 10448.9062 6911.2405 86.0150 -81421.2202 576.7142 0.0000 0.0000 24410.8939 -37096.6340 310.2168 -61507.5279 -36923.1583 309.4072 67.9737 97.4121 351025.5324 2.8315 2.5104 PRESSURE: 48336500 -479.521 49.3122 -101.956 49.3122 -35.381 111.712 -101.956 111.712 766.284 GPRESSURE: 48336500 -413.24 187.392 -111.934 -123.509 18.0579 220.893 -186.297 87.3565 703.947 PRESSAVG: 48336500 -29.0834 38.8363 -42.2308 38.8363 19.8126 51.9836 -42.2308 51.9836 -39.5988 GPRESSAVG: 48336500 -27.6144 38.3113 -42.3305 39.8498 21.4774 54.1247 -42.5057 49.81 -39.8167 TIMING: 48336500 CPU: 89473.6, 0.00922099/step Wall: 89473.6, 0.00922099/step, 4.26087 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48336500 1925.3471 10600.8570 6929.6848 96.8794 -81461.7186 566.9539 0.0000 0.0000 24293.1623 -37048.8340 308.7207 -61341.9963 -36869.2006 309.9382 83.7940 102.9215 350782.2154 -16.2899 -15.3179 LDB: ============= START OF LOAD BALANCING ============== 89479.8 LDB: ============== END OF LOAD BALANCING =============== 89479.8 LDB: =============== DONE WITH MIGRATION ================ 89479.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89480.2 LDB: Largest compute 216 load 0.043487 is 13.3% of average load 0.328000 LDB: Average compute 0.011218 is 3.4% of average load 0.328000 LDB: TIME 89480.2 LOAD: AVG 0.328 MAX 0.363086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89480.2 LOAD: AVG 0.328 MAX 0.363086 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89480.2 LOAD: AVG 0.328 MAX 0.34553 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89480.2 LDB: =============== DONE WITH MIGRATION ================ 89480.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48337000 -108.588 97.0332 12.2752 97.0332 -130.067 127.671 12.2752 127.671 -457.932 GPRESSURE: 48337000 -102.755 113.611 125.578 142.529 -95.6466 67.3534 2.38567 2.1125 -375.117 PRESSAVG: 48337000 18.5745 -34.4856 1.71846 -34.4856 8.69096 31.907 1.71846 31.907 21.2764 GPRESSAVG: 48337000 16.3708 -34.7258 2.37477 -37.2187 9.64482 32.7745 3.40026 31.0027 22.2297 TIMING: 48337000 CPU: 89478.3, 0.00926562/step Wall: 89478.3, 0.00926561/step, 4.2802 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48337000 1900.3793 10425.2328 6881.5184 90.8461 -80998.9328 336.6381 0.0000 0.0000 24349.0346 -37015.2836 309.4307 -61364.3182 -36843.5299 310.5954 -232.1957 -191.1730 352043.4871 16.1806 16.0818 PRESSURE: 48337500 -346.764 -244.075 -86.2107 -244.075 -57.4095 290.949 -86.2107 290.949 -52.0129 GPRESSURE: 48337500 -348.735 -268.251 -71.3392 -346.207 -100.687 325.996 -84.5854 77.8428 71.7594 PRESSAVG: 48337500 -21.2725 -4.52284 14.733 -4.52284 -47.4124 61.8744 14.733 61.8744 -6.53719 GPRESSAVG: 48337500 -19.9058 -4.58038 12.058 -4.67364 -47.4579 62.4217 16.1321 59.9142 -6.65533 TIMING: 48337500 CPU: 89482.9, 0.00919583/step Wall: 89482.9, 0.00919583/step, 4.24669 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48337500 1896.1277 10462.9526 6881.5406 87.0841 -81067.9071 386.5524 0.0000 0.0000 24488.1899 -36865.4597 311.1991 -61353.6496 -36674.9884 310.8989 -152.0622 -125.8876 350530.0707 -25.0740 -24.6730 PRESSURE: 48338000 -1093.75 154.975 434.282 154.975 116.385 135.668 434.282 135.668 0.410335 GPRESSURE: 48338000 -1048.8 282.645 219.539 151.274 36.7987 222.741 275.492 48.4043 104.207 PRESSAVG: 48338000 -48.929 3.63282 1.77589 3.63282 50.3036 62.4241 1.77589 62.4241 4.37948 GPRESSAVG: 48338000 -50.0072 7.00079 0.398596 2.94044 50.9682 63.5015 1.22499 62.8404 3.41853 TIMING: 48338000 CPU: 89487.5, 0.00925578/step Wall: 89487.5, 0.00925578/step, 4.27309 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48338000 1885.3986 10349.0691 6901.4106 97.4994 -81180.3534 383.6593 0.0000 0.0000 24399.4933 -37163.8231 310.0719 -61563.3164 -36983.0501 311.1428 -325.6532 -302.5981 349268.0383 1.9181 1.4599 PRESSURE: 48338500 -487.639 219.713 3.9985 219.713 -201.522 -240.679 3.9985 -240.679 24.0731 GPRESSURE: 48338500 -529.388 197.301 16.1615 171.025 -252.456 -181.103 -179.326 -90.9769 144.018 PRESSAVG: 48338500 -23.9101 -1.49566 31.6135 -1.49566 54.3819 -10.3368 31.6135 -10.3368 -15.5244 GPRESSAVG: 48338500 -24.7362 -3.5993 33.1566 -1.10654 54.6565 -9.48707 29.7286 -10.4658 -13.1483 TIMING: 48338500 CPU: 89492.1, 0.00921554/step Wall: 89492.1, 0.00921554/step, 4.25323 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48338500 1898.2730 10477.7676 6912.6783 82.4952 -81534.4052 691.2284 0.0000 0.0000 24356.7944 -37115.1684 309.5293 -61471.9628 -36939.1736 310.4164 -221.6959 -212.6088 349818.8702 4.9825 5.5907 LDB: ============= START OF LOAD BALANCING ============== 89494.6 LDB: ============== END OF LOAD BALANCING =============== 89494.6 LDB: =============== DONE WITH MIGRATION ================ 89494.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89494.9 LDB: Largest compute 216 load 0.043293 is 13.2% of average load 0.328188 LDB: Average compute 0.011234 is 3.4% of average load 0.328188 LDB: TIME 89494.9 LOAD: AVG 0.328188 MAX 0.352345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89494.9 LOAD: AVG 0.328188 MAX 0.352345 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89494.9 LOAD: AVG 0.328188 MAX 0.345312 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89495 LDB: =============== DONE WITH MIGRATION ================ 89495 Info: useSync: 1 useProxySync: 0 PRESSURE: 48339000 260.767 -99.0067 355.507 -99.0067 306.719 -282.294 355.507 -282.294 69.3748 GPRESSURE: 48339000 259.057 7.49362 391.645 -81.6884 394.505 -413.152 270.731 -279.771 93.1873 PRESSAVG: 48339000 28.9946 -91.8943 0.516066 -91.8943 -19.6894 -30.2715 0.516066 -30.2715 43.8169 GPRESSAVG: 48339000 28.62 -91.6129 -0.0751798 -90.8413 -17.6552 -29.2724 1.3566 -30.208 42.0979 TIMING: 48339000 CPU: 89496.7, 0.0092042/step Wall: 89496.7, 0.0092042/step, 4.24672 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48339000 1883.0573 10319.5113 6932.5283 88.1447 -81208.7040 597.5717 0.0000 0.0000 24211.2879 -37176.6028 307.6802 -61387.8907 -37002.7227 309.7115 212.2870 248.9163 350412.5891 17.7074 17.6876 PRESSURE: 48339500 354.897 -474.009 326.178 -474.009 781.264 124.852 326.178 124.852 306.226 GPRESSURE: 48339500 400.755 -409.147 350.043 -454.004 788.876 275.378 213.631 112.766 345.505 PRESSAVG: 48339500 -24.0706 17.9354 11.3562 17.9354 53.4945 -33.6207 11.3562 -33.6207 -7.41599 GPRESSAVG: 48339500 -24.3631 16.5915 11.7063 19.3755 53.2097 -33.9527 11.6817 -33.2836 -8.34802 TIMING: 48339500 CPU: 89501.3, 0.00922132/step Wall: 89501.3, 0.00922132/step, 4.25333 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48339500 1865.1401 10331.6532 6916.1674 80.9490 -81531.5227 678.2601 0.0000 0.0000 24608.4587 -37050.8943 312.7275 -61659.3530 -36873.0129 309.8542 480.7957 511.7120 349136.0198 7.3360 6.8329 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 612.551 -58.0484 121.113 -58.0484 -128.858 -73.795 121.113 -73.795 -173.04 GPRESSURE: 48340000 660.947 -67.4269 108.453 -64.6847 -131.362 -180.493 65.3001 21.8125 -101.57 PRESSAVG: 48340000 -24.962 -40.0983 34.6661 -40.0983 109.495 11.0031 34.6661 11.0031 36.0402 GPRESSAVG: 48340000 -26.0003 -41.2946 34.494 -40.1766 108.395 9.47669 34.4415 9.27808 35.7511 TIMING: 48340000 CPU: 89506, 0.0092934/step Wall: 89506, 0.0092934/step, 4.28529 hours remaining, 3950.851562 MB of memory 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 1909.1123 10365.6779 6875.8394 81.4477 -81341.3357 562.7350 0.0000 0.0000 24291.8898 -37254.6337 308.7045 -61546.5234 -37075.0220 309.8931 103.5510 142.6716 349326.5155 40.1912 39.3819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48340000 LDB: ============= START OF LOAD BALANCING ============== 89509.4 LDB: ============== END OF LOAD BALANCING =============== 89509.4 LDB: =============== DONE WITH MIGRATION ================ 89509.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89509.7 LDB: Largest compute 732 load 0.045406 is 13.8% of average load 0.327923 LDB: Average compute 0.011204 is 3.4% of average load 0.327923 LDB: TIME 89509.7 LOAD: AVG 0.327923 MAX 0.360991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89509.7 LOAD: AVG 0.327923 MAX 0.360991 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89509.7 LOAD: AVG 0.327923 MAX 0.345694 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89509.7 LDB: =============== DONE WITH MIGRATION ================ 89509.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48340500 164.11 23.8471 -107.635 23.8471 -551.855 -216.839 -107.635 -216.839 -574.404 GPRESSURE: 48340500 -14.6008 -37.378 -69.9837 -6.82174 -426.305 -256.008 -114.643 -153.56 -392.585 PRESSAVG: 48340500 -12.9453 -18.7873 -2.95468 -18.7873 -24.2573 -25.4867 -2.95468 -25.4867 8.17826 GPRESSAVG: 48340500 -13.3885 -19.8133 -1.47311 -18.884 -26.8841 -26.8216 -2.86468 -24.755 8.73093 TIMING: 48340500 CPU: 89510.6, 0.00922675/step Wall: 89510.6, 0.00922675/step, 4.25328 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48340500 1854.7304 10299.0566 6929.1384 93.9586 -81275.8383 613.0293 0.0000 0.0000 24222.3764 -37263.5485 307.8211 -61485.9250 -37078.5830 309.2857 -320.7161 -277.8305 350503.9679 -9.6748 -10.5139 PRESSURE: 48341000 384.845 175.265 91.8015 175.265 -503.109 -124.036 91.8015 -124.036 -210.359 GPRESSURE: 48341000 176.48 77.9121 -13.8928 121.814 -418.414 -164.857 179.872 -73.056 -49.8093 PRESSAVG: 48341000 36.0497 16.526 31.8564 16.526 -1.73589 24.2617 31.8564 24.2617 -17.0482 GPRESSAVG: 48341000 35.9347 17.0828 31.4157 16.7077 -2.56235 24.3304 32.1051 23.4851 -16.6396 TIMING: 48341000 CPU: 89515.2, 0.00918656/step Wall: 89515.2, 0.00918656/step, 4.23347 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48341000 1889.5518 10461.2649 6962.8425 93.6742 -81239.2207 611.0535 0.0000 0.0000 24462.1315 -36758.7022 310.8680 -61220.8338 -36580.1209 310.5440 -109.5409 -97.2478 349455.7234 5.7552 5.5776 PRESSURE: 48341500 -530.389 266.912 -483.358 266.912 0.618317 -293.893 -483.358 -293.893 -274.192 GPRESSURE: 48341500 -406.858 143.21 -257.191 201.484 -13.8012 -339.756 -230.865 -387.19 -234.695 PRESSAVG: 48341500 14.6276 33.6427 -56.3016 33.6427 0.855311 13.2279 -56.3016 13.2279 -3.30707 GPRESSAVG: 48341500 13.9492 30.6508 -56.0363 36.5201 -2.00093 12.528 -56.9904 14.6615 -3.37989 TIMING: 48341500 CPU: 89519.8, 0.00922403/step Wall: 89519.8, 0.00922402/step, 4.24946 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48341500 1902.9910 10478.7308 6952.5870 91.9927 -81116.8994 401.4110 0.0000 0.0000 24575.8085 -36713.3784 312.3126 -61289.1869 -36536.9122 311.6360 -267.9876 -218.4514 351323.3927 4.0586 2.8561 LDB: ============= START OF LOAD BALANCING ============== 89524.1 LDB: ============== END OF LOAD BALANCING =============== 89524.1 LDB: =============== DONE WITH MIGRATION ================ 89524.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89524.5 LDB: Largest compute 3084 load 0.045732 is 13.9% of average load 0.328841 LDB: Average compute 0.011229 is 3.4% of average load 0.328841 LDB: TIME 89524.5 LOAD: AVG 0.328841 MAX 0.350079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89524.5 LOAD: AVG 0.328841 MAX 0.350079 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89524.5 LOAD: AVG 0.328841 MAX 0.346624 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89524.5 LDB: =============== DONE WITH MIGRATION ================ 89524.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48342000 -102.012 26.7185 -84.2885 26.7185 157.164 20.2628 -84.2885 20.2628 633.238 GPRESSURE: 48342000 -53.0767 30.8588 160.355 66.5571 130.653 135.931 -45.9642 -174.493 684.706 PRESSAVG: 48342000 56.6749 19.0515 -62.2303 19.0515 -15.4401 28.3726 -62.2303 28.3726 7.85835 GPRESSAVG: 48342000 56.7427 18.5447 -61.8158 17.4618 -15.5438 30.9007 -62.6752 27.5343 8.00156 TIMING: 48342000 CPU: 89524.4, 0.00923493/step Wall: 89524.4, 0.00923493/step, 4.2532 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48342000 1922.8993 10670.5430 6974.1367 94.2737 -81369.7134 605.2049 0.0000 0.0000 24467.8908 -36634.7649 310.9411 -61102.6558 -36456.6116 311.4307 229.4635 254.0940 350498.6465 16.3644 16.4001 PRESSURE: 48342500 433.914 24.5432 -180.539 24.5432 429.337 67.5867 -180.539 67.5867 662.428 GPRESSURE: 48342500 540.637 50.7622 -226.383 -114.833 459.271 -144.218 -215.322 72.9671 618.4 PRESSAVG: 48342500 -11.1822 -14.9307 -19.4837 -14.9307 54.1754 19.8761 -19.4837 19.8761 31.7043 GPRESSAVG: 48342500 -12.3832 -16.3604 -19.8923 -14.8989 56.3803 20.5561 -19.5351 19.6934 30.5689 TIMING: 48342500 CPU: 89529, 0.00911665/step Wall: 89529, 0.00911665/step, 4.19746 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48342500 1895.1218 10447.3122 6943.3695 87.9940 -81503.4665 670.8089 0.0000 0.0000 24464.7218 -36994.1385 310.9009 -61458.8603 -36810.9419 311.1021 508.5598 539.4359 350295.7582 24.8992 24.8553 PRESSURE: 48343000 -388.223 -144.378 -130.44 -144.378 -151.297 69.3236 -130.44 69.3236 -185.841 GPRESSURE: 48343000 -230.528 -106.222 -152.522 -42.4554 -200.48 88.0857 -121.474 -4.62672 -179.226 PRESSAVG: 48343000 -32.7341 -60.8201 -11.9373 -60.8201 47.2276 -7.73669 -11.9373 -7.73669 -28.0858 GPRESSAVG: 48343000 -31.6559 -62.6628 -12.3288 -62.043 46.2459 -8.51712 -9.79395 -9.45471 -29.189 TIMING: 48343000 CPU: 89533.6, 0.0091858/step Wall: 89533.6, 0.0091858/step, 4.22802 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48343000 1945.1522 10487.1181 6931.3253 91.3858 -81657.0074 646.4372 0.0000 0.0000 24281.0337 -37274.5551 308.5665 -61555.5888 -37101.9700 309.2592 -241.7869 -203.4113 350162.4387 -4.5308 -4.8663 LDB: ============= START OF LOAD BALANCING ============== 89538.8 LDB: ============== END OF LOAD BALANCING =============== 89538.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89538.8 LDB: ============= START OF LOAD BALANCING ============== 89539.1 LDB: Largest compute 3083 load 0.046041 is 14.0% of average load 0.328924 LDB: Average compute 0.011257 is 3.4% of average load 0.328924 LDB: TIME 89539.1 LOAD: AVG 0.328924 MAX 0.35098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89539.1 LOAD: AVG 0.328924 MAX 0.35098 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89539.1 LOAD: AVG 0.328924 MAX 0.346172 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89539.1 LDB: =============== DONE WITH MIGRATION ================ 89539.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48343500 -216.694 119.043 39.4953 119.043 97.8083 203.905 39.4953 203.905 -111.853 GPRESSURE: 48343500 -78.7428 17.2612 44.5939 87.6915 120.485 268.138 192.036 225.041 -240.426 PRESSAVG: 48343500 53.6757 -30.5944 -62.5802 -30.5944 42.4492 -19.4171 -62.5802 -19.4171 -8.87369 GPRESSAVG: 48343500 51.8256 -30.0873 -61.3772 -29.5521 43.4578 -18.9521 -63.722 -20.0151 -8.61845 TIMING: 48343500 CPU: 89538.2, 0.00921432/step Wall: 89538.2, 0.00921432/step, 4.23987 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48343500 1873.8600 10347.5416 6995.4101 94.8574 -81284.6502 430.2942 0.0000 0.0000 24320.9413 -37221.7456 309.0737 -61542.6869 -37036.2359 309.0348 -76.9131 -66.2278 350555.0680 29.0838 28.8883 PRESSURE: 48344000 357.341 188.506 145.871 188.506 -91.1346 -146.528 145.871 -146.528 -16.1769 GPRESSURE: 48344000 422.78 151.947 141.696 318.537 -122.383 -152.478 69.7021 -18.7265 69.9945 PRESSAVG: 48344000 -19.1752 -10.4343 -20.3445 -10.4343 54.8901 0.682405 -20.3445 0.682405 17.1959 GPRESSAVG: 48344000 -18.7516 -9.43056 -21.0326 -8.38375 54.8135 -1.72574 -21.8564 2.97581 17.4713 TIMING: 48344000 CPU: 89542.8, 0.00922208/step Wall: 89542.8, 0.00922208/step, 4.24216 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48344000 1928.2315 10534.6035 6891.9028 88.5563 -81381.6832 550.4261 0.0000 0.0000 24414.2916 -36973.6713 310.2600 -61387.9630 -36801.0034 310.0148 83.3432 123.4638 349869.2534 17.6369 17.8444 PRESSURE: 48344500 -119.141 -117.609 -91.4589 -117.609 -175.642 -178.313 -91.4589 -178.313 55.7874 GPRESSURE: 48344500 -208.757 -226.392 3.699 -49.1481 -269.76 -121.002 -152.654 -56.9377 254.286 PRESSAVG: 48344500 21.2826 -21.7299 -41.0064 -21.7299 22.3322 19.3575 -41.0064 19.3575 28.036 GPRESSAVG: 48344500 21.9773 -21.5535 -42.564 -22.0408 23.6533 20.6586 -41.1933 18.5688 27.0525 TIMING: 48344500 CPU: 89547.4, 0.00922161/step Wall: 89547.4, 0.00922161/step, 4.24066 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48344500 1903.6871 10443.6717 6913.0886 98.7911 -81552.7368 652.1684 0.0000 0.0000 24454.7507 -37086.5793 310.7742 -61541.3300 -36908.3956 310.7606 -79.6653 -74.7435 351004.0814 23.8836 24.2277 LDB: ============= START OF LOAD BALANCING ============== 89553.5 LDB: ============== END OF LOAD BALANCING =============== 89553.5 LDB: =============== DONE WITH MIGRATION ================ 89553.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89553.9 LDB: Largest compute 732 load 0.045865 is 14.0% of average load 0.328040 LDB: Average compute 0.011231 is 3.4% of average load 0.328040 LDB: TIME 89553.9 LOAD: AVG 0.32804 MAX 0.358619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89553.9 LOAD: AVG 0.32804 MAX 0.358619 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89553.9 LOAD: AVG 0.32804 MAX 0.345582 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89553.9 LDB: =============== DONE WITH MIGRATION ================ 89553.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48345000 WRITING COORDINATES TO RESTART FILE AT STEP 48345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48345000 -544.246 -120.977 194.495 -120.977 -467.669 -258.751 194.495 -258.751 -196.846 GPRESSURE: 48345000 -350.945 -74.2435 89.958 -103.482 -551.265 -262.317 235.635 -335.877 -217.684 PRESSAVG: 48345000 52.7225 34.5417 -52.7641 34.5417 -18.0879 -10.1998 -52.7641 -10.1998 -12.3517 GPRESSAVG: 48345000 53.4574 33.3588 -52.0909 35.4286 -18.9773 -9.64099 -53.6607 -8.05009 -10.7045 TIMING: 48345000 CPU: 89552.1, 0.00946506/step Wall: 89552.1, 0.00946507/step, 4.3513 hours remaining, 3950.851562 MB of memory 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 1831.0211 10401.2485 6920.5364 98.8243 -81420.8089 598.7385 0.0000 0.0000 24444.8036 -37125.6365 310.6477 -61570.4401 -36941.3271 309.7977 -402.9203 -373.2980 351135.7288 7.4276 7.9252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48345000 PRESSURE: 48345500 28.0542 26.6063 -57.322 26.6063 6.04498 -146.659 -57.322 -146.659 -0.374311 GPRESSURE: 48345500 -27.8475 -26.4777 49.0269 74.9701 -90.2382 -101.688 -80.8979 -204.975 153.597 PRESSAVG: 48345500 7.40221 -40.5027 -41.5617 -40.5027 -14.7412 -22.7294 -41.5617 -22.7294 13.3446 GPRESSAVG: 48345500 7.3112 -41.0478 -42.0179 -38.7366 -15.6884 -21.1142 -42.9242 -21.7709 13.5702 TIMING: 48345500 CPU: 89556.7, 0.00918593/step Wall: 89556.7, 0.00918593/step, 4.2217 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48345500 1881.3175 10511.5335 6948.0237 80.0594 -81696.2587 728.4648 0.0000 0.0000 24358.7324 -37188.1274 309.5539 -61546.8598 -37016.8330 309.9699 11.2416 11.8372 350018.1387 2.0019 1.7310 PRESSURE: 48346000 270.93 176.468 -270.045 176.468 9.12279 -272.793 -270.045 -272.793 -79.5335 GPRESSURE: 48346000 426.775 170.201 -158.758 289.526 -21.7907 -331.369 -170.743 -260.871 -122.398 PRESSAVG: 48346000 -48.9413 -14.6743 -74.7247 -14.6743 -22.4527 -73.1637 -74.7247 -73.1637 5.35976 GPRESSAVG: 48346000 -49.9446 -14.6041 -76.0134 -13.5368 -23.3238 -71.5135 -72.2522 -73.788 6.56697 TIMING: 48346000 CPU: 89561.3, 0.00919372/step Wall: 89561.3, 0.00919372/step, 4.224 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48346000 1865.0395 10396.6111 6952.4736 82.7834 -81433.8984 537.3261 0.0000 0.0000 24580.9332 -37018.7314 312.3777 -61599.6647 -36840.7740 308.9857 66.8399 94.1956 350190.8632 -22.0114 -22.2338 PRESSURE: 48346500 -363.215 -91.3155 -285.569 -91.3155 -319.465 -19.1924 -285.569 -19.1924 -199.48 GPRESSURE: 48346500 -314.027 -12.289 -371.547 -91.6737 -315.717 -152.966 -430.459 91.0643 -223.617 PRESSAVG: 48346500 -36.8975 -1.20038 16.8396 -1.20038 13.7551 -33.5338 16.8396 -33.5338 16.3176 GPRESSAVG: 48346500 -37.6477 -3.51718 14.7778 -1.9672 12.898 -34.4563 18.7775 -33.599 15.5446 TIMING: 48346500 CPU: 89565.9, 0.00922735/step Wall: 89565.9, 0.00922735/step, 4.23817 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48346500 1911.9178 10360.7391 6950.0846 85.4157 -81577.4403 652.6604 0.0000 0.0000 24473.2760 -37143.3468 311.0096 -61616.6228 -36960.2669 310.1836 -294.0533 -284.4537 349100.3467 -2.2749 -3.0684 LDB: ============= START OF LOAD BALANCING ============== 89568.4 LDB: ============== END OF LOAD BALANCING =============== 89568.4 LDB: =============== DONE WITH MIGRATION ================ 89568.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89568.7 LDB: Largest compute 3083 load 0.042448 is 12.9% of average load 0.328375 LDB: Average compute 0.011261 is 3.4% of average load 0.328375 LDB: TIME 89568.8 LOAD: AVG 0.328375 MAX 0.35067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89568.8 LOAD: AVG 0.328375 MAX 0.35067 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89568.8 LOAD: AVG 0.328375 MAX 0.345404 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89568.8 LDB: =============== DONE WITH MIGRATION ================ 89568.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48347000 -218.607 -110.946 -107.253 -110.946 258.251 664.492 -107.253 664.492 -84.4943 GPRESSURE: 48347000 -207.786 -226.453 -139.102 -78.3715 258.146 583.739 -207.799 537.803 -60.9625 PRESSAVG: 48347000 -63.072 35.4284 33.8769 35.4284 54.883 -23.8558 33.8769 -23.8558 -18.4479 GPRESSAVG: 48347000 -63.3635 36.8913 34.4542 36.006 54.3714 -21.5147 34.2232 -24.9819 -19.1707 TIMING: 48347000 CPU: 89570.5, 0.00919741/step Wall: 89570.5, 0.00919741/step, 4.22314 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48347000 1866.1300 10460.2165 6938.7335 87.2565 -81660.3224 627.6283 0.0000 0.0000 24368.1619 -37312.1956 309.6738 -61680.3576 -37115.1776 308.8245 -14.9501 -3.5342 350094.8300 -8.8789 -9.3876 PRESSURE: 48347500 113.878 -23.1006 -185.363 -23.1006 452.76 -165.164 -185.363 -165.164 -88.6102 GPRESSURE: 48347500 124.968 -19.4999 -157.587 51.771 482.648 -137.551 -206.582 -77.4168 -55.9689 PRESSAVG: 48347500 -29.1167 -1.30108 53.2154 -1.30108 10.5155 -79.1478 53.2154 -79.1478 4.27889 GPRESSAVG: 48347500 -30.1812 -1.78719 53.6304 -2.47245 11.0952 -79.1675 52.4836 -79.2508 6.27626 TIMING: 48347500 CPU: 89575.1, 0.00921206/step Wall: 89575.1, 0.00921206/step, 4.22859 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48347500 1927.6140 10463.4907 6923.8888 98.5710 -81556.0366 688.3931 0.0000 0.0000 24091.3442 -37362.7347 306.1559 -61454.0789 -37184.1851 307.8200 159.3427 183.8825 350072.7638 -4.7741 -4.2699 PRESSURE: 48348000 -90.5324 -264.599 59.1266 -264.599 204.458 397.803 59.1266 397.803 -556.156 GPRESSURE: 48348000 -20.6483 -270.174 10.312 -229.836 174.479 405.011 63.3622 543.876 -463.29 PRESSAVG: 48348000 -46.6863 28.6426 9.45201 28.6426 49.3719 -8.43142 9.45201 -8.43142 -4.72445 GPRESSAVG: 48348000 -46.2163 27.1116 9.41516 29.1765 48.5705 -8.59382 10.5021 -10.4934 -4.69559 TIMING: 48348000 CPU: 89579.7, 0.00923951/step Wall: 89579.7, 0.00923951/step, 4.23991 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48348000 1942.8695 10340.3206 6912.1971 89.5784 -81458.6685 621.9124 0.0000 0.0000 24424.1827 -37127.6079 310.3857 -61551.7906 -36949.5319 309.0615 -147.4104 -103.1529 351181.7994 -0.6796 -0.7805 LDB: ============= START OF LOAD BALANCING ============== 89583.1 LDB: ============== END OF LOAD BALANCING =============== 89583.1 LDB: =============== DONE WITH MIGRATION ================ 89583.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89583.5 LDB: Largest compute 3083 load 0.043259 is 13.2% of average load 0.327914 LDB: Average compute 0.011218 is 3.4% of average load 0.327914 LDB: TIME 89583.5 LOAD: AVG 0.327914 MAX 0.353225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89583.5 LOAD: AVG 0.327914 MAX 0.353225 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89583.5 LOAD: AVG 0.327914 MAX 0.345397 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89583.5 LDB: =============== DONE WITH MIGRATION ================ 89583.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48348500 -438.562 -53.4144 114.861 -53.4144 219.383 -165.137 114.861 -165.137 158.37 GPRESSURE: 48348500 -443.076 1.34027 9.72666 -0.830235 161.234 -105.905 176.668 -66.2049 235.905 PRESSAVG: 48348500 -73.3131 -13.0819 -4.47256 -13.0819 9.12678 -34.9172 -4.47256 -34.9172 -25.7558 GPRESSAVG: 48348500 -73.4705 -14.3437 -3.30967 -12.6006 10.841 -34.5742 -2.79141 -34.8807 -25.4886 TIMING: 48348500 CPU: 89584.4, 0.00923878/step Wall: 89584.4, 0.00923878/step, 4.23829 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48348500 1880.7407 10420.7120 6923.2474 119.1131 -81285.5629 519.2366 0.0000 0.0000 24396.0113 -37026.5017 310.0277 -61422.5131 -36851.6514 309.9384 -20.2696 -15.3122 350770.8585 -29.9807 -29.3727 PRESSURE: 48349000 147.047 147.003 -172.45 147.003 320.785 -37.7097 -172.45 -37.7097 447.715 GPRESSURE: 48349000 204.662 -111.807 -112.868 145.513 393.224 -106.044 -169.871 -170.561 396.959 PRESSAVG: 48349000 -109.176 12.0239 10.5565 12.0239 94.3067 -28.4216 10.5565 -28.4216 12.8973 GPRESSAVG: 48349000 -109.924 12.5727 9.36519 10.695 96.3817 -27.2472 8.73493 -28.9874 13.1611 TIMING: 48349000 CPU: 89588.9, 0.00915875/step Wall: 89588.9, 0.00915875/step, 4.2003 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48349000 1907.6495 10416.6060 6921.2697 96.8963 -81686.5068 766.8160 0.0000 0.0000 24520.9088 -37056.3605 311.6149 -61577.2693 -36886.4259 310.1823 305.1823 331.6152 350106.9244 -0.6573 -0.1271 PRESSURE: 48349500 -404.315 46.2595 -52.4678 46.2595 -325.731 -139.916 -52.4678 -139.916 187.027 GPRESSURE: 48349500 -205.289 8.36466 -75.3409 -97.4708 -378.564 -168.1 -295.71 -81.291 114.374 PRESSAVG: 48349500 -65.5542 -4.78351 -29.1014 -4.78351 35.6771 -53.2928 -29.1014 -53.2928 6.8489 GPRESSAVG: 48349500 -65.0748 -4.00277 -27.7084 -4.14208 36.5941 -50.2116 -29.5924 -53.068 6.87693 TIMING: 48349500 CPU: 89593.5, 0.00915488/step Wall: 89593.5, 0.00915488/step, 4.19726 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48349500 1914.4755 10383.1088 6940.8340 88.6103 -81292.3137 524.2438 0.0000 0.0000 24340.5001 -37100.5413 309.3222 -61441.0414 -36919.1373 310.2509 -181.0063 -156.4931 350696.9835 -7.6760 -7.2013 LDB: ============= START OF LOAD BALANCING ============== 89597.8 LDB: ============== END OF LOAD BALANCING =============== 89597.8 LDB: =============== DONE WITH MIGRATION ================ 89597.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89598.2 LDB: Largest compute 732 load 0.041430 is 12.6% of average load 0.327867 LDB: Average compute 0.011206 is 3.4% of average load 0.327867 LDB: TIME 89598.2 LOAD: AVG 0.327867 MAX 0.355074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89598.2 LOAD: AVG 0.327867 MAX 0.355074 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89598.2 LOAD: AVG 0.327867 MAX 0.345307 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89598.2 LDB: =============== DONE WITH MIGRATION ================ 89598.2 Info: useSync: 1 useProxySync: 0 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 -9.71409 52.6584 85.0486 52.6584 499.847 16.9145 85.0486 16.9145 37.0417 GPRESSURE: 48350000 86.3627 16.9065 228.502 -39.0906 372.625 -102.656 21.847 -3.21824 124.954 PRESSAVG: 48350000 -69.1133 50.8686 -13.4673 50.8686 98.3303 -26.2419 -13.4673 -26.2419 1.12371 GPRESSAVG: 48350000 -70.4899 51.0808 -15.4968 50.1716 97.9703 -27.5923 -13.9718 -25.7629 1.83841 TIMING: 48350000 CPU: 89598.1, 0.00923057/step Wall: 89598.1, 0.00923057/step, 4.23068 hours remaining, 3950.851562 MB of memory 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 1914.6183 10293.6631 6883.6321 100.4732 -81507.1223 816.2405 0.0000 0.0000 24389.4510 -37109.0440 309.9443 -61498.4950 -36928.9885 310.1899 175.7248 194.6474 350776.3107 10.1136 9.7729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48350000 PRESSURE: 48350500 -550.473 -5.87159 -351.374 -5.87159 312.572 47.6669 -351.374 47.6669 -209.682 GPRESSURE: 48350500 -357.861 -100.678 -113.607 -93.8782 207.476 -136.592 -290.297 186.521 -191.048 PRESSAVG: 48350500 -74.5515 16.5491 -46.6689 16.5491 61.5417 -91.8427 -46.6689 -91.8427 28.0854 GPRESSAVG: 48350500 -73.9771 15.9903 -45.9619 19.3305 63.4345 -92.6056 -45.7712 -92.7278 26.6732 TIMING: 48350500 CPU: 89602.7, 0.00919767/step Wall: 89602.7, 0.00919767/step, 4.21432 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48350500 1907.1077 10450.0238 6921.8400 83.4432 -81532.7197 807.9134 0.0000 0.0000 24297.5662 -37064.8253 308.7766 -61362.3916 -36897.8083 310.1207 -149.1944 -113.8110 351790.0772 5.0252 5.3769 PRESSURE: 48351000 -176.809 75.0102 29.0135 75.0102 -195.239 -356.922 29.0135 -356.922 160.191 GPRESSURE: 48351000 -16.5847 45.688 9.45226 -7.21876 -269.042 -241.521 -99.0153 -324.794 81.8426 PRESSAVG: 48351000 -27.5173 34.5011 13.0445 34.5011 18.4322 -49.4324 13.0445 -49.4324 -14.2329 GPRESSAVG: 48351000 -25.8384 36.3919 13.7948 31.4235 19.0257 -48.3822 10.3976 -50.9872 -14.2302 TIMING: 48351000 CPU: 89607.3, 0.00914149/step Wall: 89607.3, 0.00914149/step, 4.18731 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48351000 1835.2203 10358.1286 6929.4026 96.5321 -81239.2884 609.6654 0.0000 0.0000 24412.5780 -36997.7614 310.2382 -61410.3394 -36812.6076 309.8807 -70.6194 -67.9279 351348.3881 -7.7727 -7.0143 LDB: ============= START OF LOAD BALANCING ============== 89612.5 LDB: ============== END OF LOAD BALANCING =============== 89612.5 LDB: =============== DONE WITH MIGRATION ================ 89612.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89612.9 LDB: Largest compute 3084 load 0.043495 is 13.3% of average load 0.326784 LDB: Average compute 0.011180 is 3.4% of average load 0.326784 LDB: TIME 89612.9 LOAD: AVG 0.326784 MAX 0.351985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89612.9 LOAD: AVG 0.326784 MAX 0.351985 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89612.9 LOAD: AVG 0.326784 MAX 0.344414 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89612.9 LDB: =============== DONE WITH MIGRATION ================ 89612.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48351500 41.4641 381.206 -145.537 381.206 410.241 -27.4691 -145.537 -27.4691 -70.0112 GPRESSURE: 48351500 11.2566 214.337 -63.8603 337.92 485.971 -30.0784 46.7922 88.395 -155.687 PRESSAVG: 48351500 -7.10091 -5.66219 35.3806 -5.66219 57.4864 -26.2945 35.3806 -26.2945 -3.77262 GPRESSAVG: 48351500 -7.84076 -7.05793 35.115 -6.05407 57.6205 -25.4867 34.4894 -24.9387 -3.05511 TIMING: 48351500 CPU: 89611.9, 0.00915075/step Wall: 89611.9, 0.00915075/step, 4.19028 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48351500 1885.6341 10480.2278 6909.7999 83.2765 -81571.7720 751.0224 0.0000 0.0000 24428.9587 -37032.8526 310.4464 -61461.8113 -36860.3678 309.6304 127.2314 113.8469 352439.4128 15.5376 15.5749 PRESSURE: 48352000 -78.7038 -218.556 -415.266 -218.556 -3.88414 159.463 -415.266 159.463 -172.574 GPRESSURE: 48352000 -35.2303 -47.3677 -210.281 -383.723 -22.4927 117.796 -361.989 255.996 -168.043 PRESSAVG: 48352000 -61.8246 20.427 -70.2313 20.427 21.5486 -9.18306 -70.2313 -9.18306 -6.55568 GPRESSAVG: 48352000 -64.6308 21.2735 -71.1143 19.4191 20.601 -10.7362 -69.1758 -9.43907 -6.76879 TIMING: 48352000 CPU: 89616.5, 0.00927708/step Wall: 89616.5, 0.00927708/step, 4.24684 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48352000 1898.9229 10474.4990 6927.3786 91.4109 -81615.9554 716.1912 0.0000 0.0000 24144.2637 -37363.2891 306.8284 -61507.5528 -37189.6592 308.7353 -85.0541 -75.2552 350994.4956 -15.6106 -16.9329 PRESSURE: 48352500 -214.533 318.357 42.366 318.357 17.3859 66.6529 42.366 66.6529 59.7659 GPRESSURE: 48352500 -117.823 325.637 -62.2577 193.128 5.18769 -21.9754 13.5175 217.787 -20.4445 PRESSAVG: 48352500 -52.3512 -24.9673 0.677969 -24.9673 44.9823 50.8966 0.677969 50.8966 8.13354 GPRESSAVG: 48352500 -53.0902 -25.7469 -1.24209 -24.6364 43.2714 52.1499 0.134224 48.5971 7.84541 TIMING: 48352500 CPU: 89621.1, 0.00923012/step Wall: 89621.1, 0.00923011/step, 4.22406 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48352500 1871.6613 10379.7270 6924.3597 83.8934 -81330.1934 605.9672 0.0000 0.0000 24323.7599 -37140.8248 309.1095 -61464.5847 -36960.2833 308.8914 -45.7935 -44.3600 351894.9503 0.2549 -0.6578 LDB: ============= START OF LOAD BALANCING ============== 89627.3 LDB: ============== END OF LOAD BALANCING =============== 89627.3 LDB: =============== DONE WITH MIGRATION ================ 89627.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89627.7 LDB: Largest compute 3084 load 0.044870 is 13.7% of average load 0.328055 LDB: Average compute 0.011181 is 3.4% of average load 0.328055 LDB: TIME 89627.7 LOAD: AVG 0.328055 MAX 0.364734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89627.7 LOAD: AVG 0.328055 MAX 0.364734 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89627.7 LOAD: AVG 0.328055 MAX 0.345723 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89627.7 LDB: =============== DONE WITH MIGRATION ================ 89627.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48353000 -74.884 -103.627 -48.6469 -103.627 -221.07 449.6 -48.6469 449.6 -122.505 GPRESSURE: 48353000 -28.7794 -140.172 -164.787 -47.3631 -85.6275 388.902 120.473 310.701 -212.868 PRESSAVG: 48353000 17.9031 16.1259 4.39868 16.1259 -8.95704 42.2098 4.39868 42.2098 11.1388 GPRESSAVG: 48353000 19.4793 15.2702 4.10732 16.4846 -8.0853 41.6801 4.01892 40.1822 12.0317 TIMING: 48353000 CPU: 89625.8, 0.00936638/step Wall: 89625.8, 0.00936638/step, 4.28512 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48353000 1864.0606 10424.5614 6899.9653 98.2606 -81504.5266 745.3312 0.0000 0.0000 24440.2856 -37032.0619 310.5903 -61472.3475 -36851.6999 309.9769 -139.4865 -109.0916 352303.7536 6.6950 7.8086 PRESSURE: 48353500 191.917 269.061 -5.16348 269.061 433.292 -408.611 -5.16348 -408.611 16.0398 GPRESSURE: 48353500 358.194 113.597 -27.645 177.885 357.165 -312.97 12.0917 -471.65 21.5422 PRESSAVG: 48353500 -45.5152 9.71643 26.0783 9.71643 13.7077 3.80857 26.0783 3.80857 -6.06616 GPRESSAVG: 48353500 -43.7528 11.7804 26.5696 6.34873 14.0477 5.48793 26.4718 4.78807 -5.89094 TIMING: 48353500 CPU: 89630.4, 0.00917442/step Wall: 89630.4, 0.00917442/step, 4.19602 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48353500 1909.0079 10600.3715 6903.0066 91.8406 -81639.9876 914.8497 0.0000 0.0000 24323.1882 -36897.7231 309.1022 -61220.9113 -36722.4194 310.2613 213.7495 245.6337 352646.0735 -12.6246 -11.8654 PRESSURE: 48354000 -182.82 163.343 -187.147 163.343 -481.073 -228.459 -187.147 -228.459 152.948 GPRESSURE: 48354000 -324.062 107.697 -211.154 232.309 -270.06 -259.77 70.405 -145.523 113.963 PRESSAVG: 48354000 -68.1747 42.148 22.7558 42.148 45.3999 31.7026 22.7558 31.7026 1.38866 GPRESSAVG: 48354000 -70.0709 40.297 22.1263 43.0578 46.7834 31.3668 22.3417 33.3413 0.64235 TIMING: 48354000 CPU: 89635, 0.00920274/step Wall: 89635, 0.00920274/step, 4.2077 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48354000 1936.0877 10483.8070 6970.2903 93.1298 -81303.8293 736.2717 0.0000 0.0000 24412.8924 -36671.3504 310.2422 -61084.2428 -36501.6768 311.2099 -170.3153 -160.0528 352648.3950 -7.1287 -7.5484 PRESSURE: 48354500 -601.475 293.506 -128.893 293.506 -138.896 130.994 -128.893 130.994 98.2968 GPRESSURE: 48354500 -516.079 473.695 -108.958 443.457 -45.4919 80.4539 -127.314 130.318 22.7262 PRESSAVG: 48354500 -64.6221 2.93447 50.1946 2.93447 78.1987 -1.2592 50.1946 -1.2592 6.06937 GPRESSAVG: 48354500 -62.6041 4.56412 50.3399 1.38094 76.1577 -1.08151 49.1811 -0.472087 6.78189 TIMING: 48354500 CPU: 89639.6, 0.00921592/step Wall: 89639.6, 0.00921592/step, 4.21244 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48354500 1872.5930 10495.6111 6940.4187 86.6794 -81721.1951 835.4327 0.0000 0.0000 24635.4285 -36855.0319 313.0702 -61490.4604 -36673.0965 311.0517 -214.0247 -179.6150 352116.8976 6.5486 6.7785 LDB: ============= START OF LOAD BALANCING ============== 89642.1 LDB: ============== END OF LOAD BALANCING =============== 89642.1 LDB: =============== DONE WITH MIGRATION ================ 89642.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89642.4 LDB: Largest compute 3083 load 0.045489 is 13.9% of average load 0.326758 LDB: Average compute 0.011173 is 3.4% of average load 0.326758 LDB: TIME 89642.4 LOAD: AVG 0.326758 MAX 0.356792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89642.4 LOAD: AVG 0.326758 MAX 0.356792 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89642.4 LOAD: AVG 0.326758 MAX 0.344354 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89642.4 LDB: =============== DONE WITH MIGRATION ================ 89642.5 Info: useSync: 1 useProxySync: 0 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 416.529 -4.12446 -84.3663 -4.12446 286.907 117.042 -84.3663 117.042 -76.4596 GPRESSURE: 48355000 329.813 -53.1728 27.9426 -33.3415 388.341 292.186 99.4148 136.468 -11.3551 PRESSAVG: 48355000 -6.94115 0.00161441 0.942978 0.00161448 65.6657 49.5949 0.942978 49.5949 -1.95706 GPRESSAVG: 48355000 -6.96633 -1.76898 2.12376 -0.831805 64.6132 48.5792 1.26632 50.4804 -1.1473 TIMING: 48355000 CPU: 89644.3, 0.0093071/step Wall: 89644.3, 0.0093071/step, 4.25283 hours remaining, 3950.851562 MB of memory 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 1916.8095 10506.3839 6862.3009 104.3870 -81544.7184 899.7353 0.0000 0.0000 24454.8816 -36800.2201 310.7758 -61255.1017 -36619.5969 311.1389 208.9922 235.5995 352176.2003 18.9225 18.8332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48355000 PRESSURE: 48355500 141.347 -122.673 185.411 -122.673 -628.243 -307.607 185.411 -307.607 4.6974 GPRESSURE: 48355500 94.6203 -243.595 358.58 -153.256 -500.947 -100.769 47.7285 -386.49 -17.8444 PRESSAVG: 48355500 -30.5722 47.9624 -4.28918 47.9624 47.8127 18.2008 -4.28918 18.2008 14.0144 GPRESSAVG: 48355500 -30.463 49.3954 -3.59049 47.6989 46.8462 19.3832 -4.35947 17.4138 13.4564 TIMING: 48355500 CPU: 89648.9, 0.00926112/step Wall: 89648.9, 0.00926112/step, 4.23053 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48355500 1914.8834 10459.0254 6948.4376 85.1148 -81274.3467 665.7878 0.0000 0.0000 24482.4229 -36718.6748 311.1258 -61201.0977 -36545.2547 310.9423 -160.7328 -141.3903 352234.5986 10.4183 9.9465 PRESSURE: 48356000 624.666 198.781 -201.13 198.781 269.317 -1.26796 -201.13 -1.26796 552.931 GPRESSURE: 48356000 563.874 319.423 -146.268 211.241 334.28 179.543 -176.7 -61.3327 567.127 PRESSAVG: 48356000 -61.8023 16.5891 -7.7632 16.5891 64.8712 -15.0575 -7.7632 -15.0575 43.0391 GPRESSAVG: 48356000 -62.5539 16.0692 -10.0524 14.9234 67.1709 -16.1197 -6.71873 -14.5882 41.704 TIMING: 48356000 CPU: 89653.5, 0.00921739/step Wall: 89653.5, 0.00921739/step, 4.20928 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48356000 1902.1800 10443.5458 6940.4913 85.1933 -81419.2956 889.9021 0.0000 0.0000 24537.2824 -36620.7006 311.8230 -61157.9830 -36448.9375 311.9798 482.3050 488.4273 349863.6062 15.3693 15.4403 LDB: ============= START OF LOAD BALANCING ============== 89656.9 LDB: ============== END OF LOAD BALANCING =============== 89656.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89656.9 LDB: ============= START OF LOAD BALANCING ============== 89657.3 LDB: Largest compute 3084 load 0.045636 is 14.0% of average load 0.326433 LDB: Average compute 0.011191 is 3.4% of average load 0.326433 LDB: TIME 89657.3 LOAD: AVG 0.326433 MAX 0.351478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89657.3 LOAD: AVG 0.326433 MAX 0.351478 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89657.3 LOAD: AVG 0.326433 MAX 0.343754 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89657.3 LDB: =============== DONE WITH MIGRATION ================ 89657.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48356500 -228.528 25.0706 -23.5085 25.0706 507.621 379.781 -23.5085 379.781 362.477 GPRESSURE: 48356500 17.1624 -7.8468 28.937 62.0398 249.869 256.312 -118.12 170.34 385.137 PRESSAVG: 48356500 -44.251 -7.98884 -65.5597 -7.98884 -21.1119 23.5776 -65.5597 23.5776 37.3513 GPRESSAVG: 48356500 -44.8627 -6.22107 -66.503 -8.06088 -21.0852 22.9187 -63.0675 23.0908 35.8459 TIMING: 48356500 CPU: 89658.1, 0.00921843/step Wall: 89658.1, 0.00921844/step, 4.20847 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48356500 1874.0078 10337.5531 6895.4050 94.2506 -81486.0089 712.2018 0.0000 0.0000 24462.9284 -37109.6621 310.8781 -61572.5905 -36933.9647 310.8618 213.8565 217.3897 350845.2242 -9.3372 -10.0340 PRESSURE: 48357000 -735.925 15.9807 94.1695 15.9807 -511.715 -243.407 94.1695 -243.407 -925.293 GPRESSURE: 48357000 -741.28 -19.0717 34.1113 -5.44736 -540.324 -206.95 11.7732 -349.36 -830.61 PRESSAVG: 48357000 -51.341 -0.72222 -43.999 -0.72222 33.1081 9.88618 -43.999 9.88618 0.641442 GPRESSAVG: 48357000 -50.1087 -2.12822 -42.2091 0.543248 33.5843 11.2901 -47.1 9.49157 -0.357529 TIMING: 48357000 CPU: 89662.8, 0.00938468/step Wall: 89662.8, 0.00938468/step, 4.28306 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48357000 1973.1605 10522.6965 6901.3667 82.5990 -81237.9979 323.3250 0.0000 0.0000 24357.3504 -37077.4998 309.5364 -61434.8502 -36898.0373 308.0899 -724.3112 -704.0712 350766.6264 -5.8638 -5.6273 PRESSURE: 48357500 -10.2978 -86.6505 184.92 -86.6505 52.5476 95.7059 184.92 95.7059 60.0699 GPRESSURE: 48357500 34.0408 -41.7893 255.63 12.7769 68.2775 -52.7911 296.417 -194.635 84.4484 PRESSAVG: 48357500 -68.4683 25.6182 -21.7071 25.6182 33.5982 -37.0652 -21.7071 -37.0652 1.74323 GPRESSAVG: 48357500 -67.3883 27.3714 -22.1951 24.4268 32.6022 -39.9493 -21.6874 -36.4659 0.586641 TIMING: 48357500 CPU: 89667.4, 0.0092494/step Wall: 89667.4, 0.0092494/step, 4.22004 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48357500 1853.3308 10306.5096 6886.9981 80.7417 -81622.7772 715.8070 0.0000 0.0000 24449.9618 -37329.4282 310.7133 -61779.3899 -37152.6295 309.3066 34.1066 62.2556 349512.5273 -11.0423 -11.3998 LDB: ============= START OF LOAD BALANCING ============== 89671.7 LDB: ============== END OF LOAD BALANCING =============== 89671.7 LDB: =============== DONE WITH MIGRATION ================ 89671.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89672.1 LDB: Largest compute 3084 load 0.043958 is 13.4% of average load 0.327578 LDB: Average compute 0.011224 is 3.4% of average load 0.327578 LDB: TIME 89672.1 LOAD: AVG 0.327578 MAX 0.355068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89672.1 LOAD: AVG 0.327578 MAX 0.355068 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89672.1 LOAD: AVG 0.327578 MAX 0.345214 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89672.1 LDB: =============== DONE WITH MIGRATION ================ 89672.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48358000 -660.471 -19.6692 -116.547 -19.6692 -320.654 -304.235 -116.547 -304.235 -215.351 GPRESSURE: 48358000 -493.437 99.9744 -107.43 -6.4777 -329.804 -387.122 -148.207 -155.626 -285.652 PRESSAVG: 48358000 12.0816 22.2959 4.45801 22.2959 -46.0016 -58.5639 4.45801 -58.5639 -1.99195 GPRESSAVG: 48358000 12.1424 22.3157 2.12278 23.4201 -46.0511 -56.8196 3.61351 -60.3879 0.100003 TIMING: 48358000 CPU: 89672.1, 0.00925815/step Wall: 89672.1, 0.00925815/step, 4.22274 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48358000 1861.8111 10378.1240 6842.0067 92.8945 -81309.4346 585.6623 0.0000 0.0000 24474.8148 -37074.1213 311.0291 -61548.9360 -36884.9433 309.3481 -398.8255 -369.6308 351060.6451 -11.9706 -11.2695 PRESSURE: 48358500 -487.6 104.227 -160.514 104.227 -71.3221 -105.225 -160.514 -105.225 -196.925 GPRESSURE: 48358500 -320.179 -105.715 -285.007 20.7549 -138.54 -97.978 -258.427 -68.2593 -207.692 PRESSAVG: 48358500 -33.3262 63.6251 -10.8115 63.6251 13.6592 -39.3268 -10.8115 -39.3268 -8.62483 GPRESSAVG: 48358500 -32.1291 62.8039 -12.8825 64.1725 15.339 -39.8273 -10.6574 -38.5329 -8.47987 TIMING: 48358500 CPU: 89676.7, 0.00921791/step Wall: 89676.7, 0.00921791/step, 4.20311 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48358500 1917.9423 10534.2988 6909.1748 87.3207 -81436.3311 555.9284 0.0000 0.0000 24476.0267 -36955.6395 311.0445 -61431.6662 -36780.8129 311.0178 -251.9491 -222.1370 350721.0252 -9.4306 -8.4233 PRESSURE: 48359000 -86.7282 251.137 -18.3052 251.137 131.719 -389.38 -18.3052 -389.38 -302.065 GPRESSURE: 48359000 39.9905 146.734 -6.3281 242.085 24.3532 -262.409 -92.4732 -361.046 -194.174 PRESSAVG: 48359000 -99.1943 -15.6127 0.981208 -15.6127 43.1676 10.2369 0.981208 10.2369 -25.4904 GPRESSAVG: 48359000 -97.4961 -14.7676 1.73898 -16.8141 42.5663 9.79445 1.00257 10.9782 -25.1332 TIMING: 48359000 CPU: 89681.3, 0.00925549/step Wall: 89681.3, 0.00925549/step, 4.21896 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48359000 1917.5631 10376.5389 6829.0721 81.9192 -81427.7264 687.7886 0.0000 0.0000 24446.4441 -37088.4004 310.6686 -61534.8446 -36909.0745 310.0590 -85.6914 -43.2767 351532.2703 -27.1724 -26.6877 LDB: ============= START OF LOAD BALANCING ============== 89686.5 LDB: ============== END OF LOAD BALANCING =============== 89686.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89686.5 LDB: ============= START OF LOAD BALANCING ============== 89686.9 LDB: Largest compute 3083 load 0.046866 is 14.3% of average load 0.327344 LDB: Average compute 0.011218 is 3.4% of average load 0.327344 LDB: TIME 89686.9 LOAD: AVG 0.327344 MAX 0.354713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89686.9 LOAD: AVG 0.327344 MAX 0.354713 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89686.9 LOAD: AVG 0.327344 MAX 0.344924 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89686.9 LDB: =============== DONE WITH MIGRATION ================ 89686.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48359500 301.892 513.757 -312.614 513.757 -385.53 -116.932 -312.614 -116.932 494.278 GPRESSURE: 48359500 342.825 438.983 -238.335 324.54 -384.405 -102.558 -274.027 178.11 521.067 PRESSAVG: 48359500 -40.0467 -0.853111 -49.0739 -0.853111 39.2712 -39.2744 -49.0739 -39.2744 -24.9965 GPRESSAVG: 48359500 -41.2132 0.760181 -50.8022 -0.466556 39.5706 -39.0537 -48.3875 -38.8257 -25.1265 TIMING: 48359500 CPU: 89685.9, 0.00923169/step Wall: 89685.9, 0.00923169/step, 4.20683 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48359500 1838.6162 10261.1296 6894.0329 83.9120 -81880.3335 889.4394 0.0000 0.0000 24430.5696 -37482.6337 310.4669 -61913.2033 -37310.6720 309.5034 136.8800 159.8290 350970.6566 -8.5907 -8.9230 PRESSURE: 48360000 -214.701 -289.317 -109.969 -289.317 -96.4041 14.4839 -109.969 14.4839 -472.9 GPRESSURE: 48360000 -106.02 -352.818 -218.659 -246.778 -181.635 130.177 -21.0548 -26.4587 -435.459 PRESSAVG: 48360000 34.0674 -21.4788 -16.9332 -21.4788 -22.2105 -55.97 -16.9332 -55.97 -8.18651 GPRESSAVG: 48360000 35.4225 -18.921 -16.4187 -20.5154 -21.2567 -55.7188 -17.5249 -55.581 -10.1368 TIMING: 48360000 CPU: 89690.5, 0.00922512/step Wall: 89690.5, 0.00922513/step, 4.20256 hours remaining, 3950.851562 MB of memory 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 1912.1073 10354.2740 6882.0112 85.4648 -81247.1746 499.8374 0.0000 0.0000 24415.1207 -37098.3592 310.2705 -61513.4799 -36925.5303 309.9157 -261.3352 -241.0378 351747.4620 1.2235 1.3430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48360000 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: 48360500 -220.61 274.211 -180.268 274.211 -136.15 310.335 -180.268 310.335 -85.4987 GPRESSURE: 48360500 -165.649 277.581 -183.37 332.054 -67.1659 346.541 -126.974 155.828 -166.401 PRESSAVG: 48360500 35.7721 32.9504 26.4177 32.9504 -30.8154 -57.5182 26.4177 -57.5182 -27.1449 GPRESSAVG: 48360500 34.4321 32.1952 25.4868 32.543 -32.4722 -57.7618 25.9937 -56.6208 -26.0853 TIMING: 48360500 CPU: 89695.1, 0.009221/step Wall: 89695.1, 0.009221/step, 4.1994 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48360500 1909.9682 10529.8101 6876.6345 104.1288 -81833.4327 820.0327 0.0000 0.0000 24578.5525 -37014.3060 312.3474 -61592.8585 -36827.3817 310.5082 -147.4198 -133.0719 351034.5560 -7.3961 -8.0418 LDB: ============= START OF LOAD BALANCING ============== 89701.3 LDB: ============== END OF LOAD BALANCING =============== 89701.3 LDB: =============== DONE WITH MIGRATION ================ 89701.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89701.7 LDB: Largest compute 454 load 0.042019 is 12.8% of average load 0.327781 LDB: Average compute 0.011216 is 3.4% of average load 0.327781 LDB: TIME 89701.7 LOAD: AVG 0.327781 MAX 0.366321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89701.7 LOAD: AVG 0.327781 MAX 0.366321 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89701.7 LOAD: AVG 0.327781 MAX 0.345099 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89701.7 LDB: =============== DONE WITH MIGRATION ================ 89701.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48361000 -250.82 -151.59 -123.25 -151.59 261.069 -52.2969 -123.25 -52.2969 157.883 GPRESSURE: 48361000 -211.75 -216.295 12.3891 -272.07 297.097 -92.5765 -337.392 97.5745 141.38 PRESSAVG: 48361000 -25.8037 -8.18514 23.9196 -8.18514 2.11543 14.6805 23.9196 14.6805 -5.53703 GPRESSAVG: 48361000 -26.5308 -8.77674 23.2063 -8.60692 1.69805 14.0141 22.6382 13.7133 -4.77938 TIMING: 48361000 CPU: 89699.8, 0.00932623/step Wall: 89699.8, 0.00932623/step, 4.24603 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48361000 1865.6647 10540.6050 6868.0717 101.3055 -81611.9568 652.6200 0.0000 0.0000 24558.5899 -37025.1000 312.0938 -61583.6899 -36843.3051 311.3289 56.0439 75.5757 350015.9054 -9.7418 -9.8707 PRESSURE: 48361500 164.355 89.0925 -102.693 89.0925 260.611 -50.0301 -102.693 -50.0301 -181.953 GPRESSURE: 48361500 228.415 80.312 -108.683 22.9797 200.319 -1.47168 -124.879 -95.354 -114.615 PRESSAVG: 48361500 -15.6568 -37.2652 -1.75473 -37.2652 -44.6474 -68.9132 -1.75473 -68.9132 -30.7337 GPRESSAVG: 48361500 -17.6518 -36.8344 -2.00415 -37.4755 -42.9493 -69.2553 -1.93554 -68.2514 -31.3318 TIMING: 48361500 CPU: 89704.4, 0.00916285/step Wall: 89704.4, 0.00916285/step, 4.17037 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48361500 1865.6390 10488.5199 6904.2863 80.8831 -81582.9419 770.9939 0.0000 0.0000 24331.7483 -37140.8715 309.2110 -61472.6198 -36969.2489 310.2904 81.0042 104.7064 350589.2688 -30.3460 -30.6443 PRESSURE: 48362000 -13.8617 -170.899 250.614 -170.899 469.317 -90.8293 250.614 -90.8293 -69.1607 GPRESSURE: 48362000 147.555 -223.92 209.068 -84.4838 281.593 1.94458 188.715 -25.5674 9.99023 PRESSAVG: 48362000 -48.5649 -27.369 12.1304 -27.369 46.1127 -7.96272 12.1304 -7.96272 -6.85624 GPRESSAVG: 48362000 -48.4343 -25.4457 12.3641 -27.1324 45.6374 -6.77887 12.0842 -7.65354 -7.80378 TIMING: 48362000 CPU: 89709, 0.00915082/step Wall: 89709, 0.00915082/step, 4.16362 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48362000 1863.9041 10429.4003 6897.5914 95.6376 -81576.7214 865.9056 0.0000 0.0000 24638.9704 -36785.3119 313.1152 -61424.2823 -36609.0370 311.3339 128.7650 146.3794 349743.6959 -3.1028 -3.5336 PRESSURE: 48362500 -154.364 -88.9081 -234.429 -88.9081 -318.322 94.7994 -234.429 94.7994 -597.831 GPRESSURE: 48362500 -167.032 -174.053 -219.713 -91.9699 -379.419 93.434 -153.022 102.475 -441.62 PRESSAVG: 48362500 23.453 -34.0863 -52.3188 -34.0863 -27.2483 -20.4369 -52.3188 -20.4369 13.7051 GPRESSAVG: 48362500 22.4193 -32.3803 -52.8649 -35.6887 -26.8247 -20.7126 -49.6875 -22.9774 10.2091 TIMING: 48362500 CPU: 89713.5, 0.00915509/step Wall: 89713.5, 0.00915509/step, 4.1643 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48362500 1939.9561 10374.2808 6899.4716 90.5850 -81065.6071 545.3769 0.0000 0.0000 24512.3073 -36703.6293 311.5056 -61215.9366 -36522.3183 312.0606 -356.8393 -329.3568 350539.2879 3.3033 1.9346 LDB: ============= START OF LOAD BALANCING ============== 89716 LDB: ============== END OF LOAD BALANCING =============== 89716 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89716 LDB: ============= START OF LOAD BALANCING ============== 89716.4 LDB: Largest compute 666 load 0.041580 is 12.7% of average load 0.327080 LDB: Average compute 0.011237 is 3.4% of average load 0.327080 LDB: TIME 89716.4 LOAD: AVG 0.32708 MAX 0.353219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89716.4 LOAD: AVG 0.32708 MAX 0.353219 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89716.4 LOAD: AVG 0.32708 MAX 0.344474 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89716.4 LDB: =============== DONE WITH MIGRATION ================ 89716.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48363000 -331.374 -116.816 -21.9185 -116.816 144.402 -131.137 -21.9185 -131.137 215.007 GPRESSURE: 48363000 -393.039 -38.7667 118.329 -86.407 324.691 -16.3227 5.58044 -118.269 216.268 PRESSAVG: 48363000 -61.6516 -16.7781 -6.57124 -16.7781 48.9354 -17.8892 -6.57124 -17.8892 4.30495 GPRESSAVG: 48363000 -61.3968 -14.1289 -4.30785 -16.1834 50.1775 -18.1103 -7.47329 -17.1484 5.40623 TIMING: 48363000 CPU: 89718.1, 0.00921591/step Wall: 89718.1, 0.00921591/step, 4.19068 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48363000 1957.2771 10348.2972 6906.0350 88.0485 -81413.1460 713.7549 0.0000 0.0000 24482.6691 -36917.0642 311.1289 -61399.7334 -36740.1457 311.9221 9.3451 49.3066 351197.8698 -2.8038 -1.9377 PRESSURE: 48363500 -165.699 150.773 -283.398 150.773 623.695 323.258 -283.398 323.258 430.545 GPRESSURE: 48363500 -153.345 27.1609 -141.041 111.457 702.178 237.519 -416.155 418.782 340.399 PRESSAVG: 48363500 -59.6282 8.6681 -28.8154 8.6681 91.2031 28.013 -28.8154 28.013 48.3313 GPRESSAVG: 48363500 -58.7373 8.57531 -27.1532 8.92935 91.3774 28.3554 -28.2324 27.5607 47.4154 TIMING: 48363500 CPU: 89722.8, 0.00922298/step Wall: 89722.8, 0.00922298/step, 4.19261 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48363500 1961.7468 10488.4395 6932.3083 84.0618 -81423.5716 623.5372 0.0000 0.0000 24333.6654 -36999.8125 309.2354 -61333.4778 -36838.2664 311.2650 296.1805 296.4107 349024.5372 26.6354 26.6852 PRESSURE: 48364000 890.984 132.962 198.313 132.962 648.165 -235.444 198.313 -235.444 129.593 GPRESSURE: 48364000 876.225 165.225 -13.8223 -66.6589 678.013 -295.544 237.757 -144.337 149.105 PRESSAVG: 48364000 -17.5078 -58.7357 -17.7732 -58.7357 25.281 -24.7283 -17.7732 -24.7283 18.4097 GPRESSAVG: 48364000 -18.9428 -56.5105 -19.2969 -57.4508 25.7276 -24.696 -18.2765 -24.9811 19.5611 TIMING: 48364000 CPU: 89727.3, 0.00917039/step Wall: 89727.3, 0.00917039/step, 4.16743 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48364000 1855.1046 10458.7171 6930.8382 78.2302 -81926.0486 1051.8802 0.0000 0.0000 24635.1793 -36916.0990 313.0671 -61551.2783 -36742.8656 310.4645 556.2473 567.7812 349216.3393 8.7276 8.7820 LDB: ============= START OF LOAD BALANCING ============== 89730.7 LDB: ============== END OF LOAD BALANCING =============== 89730.7 LDB: =============== DONE WITH MIGRATION ================ 89730.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89731.1 LDB: Largest compute 666 load 0.045434 is 13.8% of average load 0.328844 LDB: Average compute 0.011275 is 3.4% of average load 0.328844 LDB: TIME 89731.1 LOAD: AVG 0.328844 MAX 0.358923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89731.1 LOAD: AVG 0.328844 MAX 0.358923 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89731.1 LOAD: AVG 0.328844 MAX 0.346396 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89731.1 LDB: =============== DONE WITH MIGRATION ================ 89731.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48364500 115.294 88.087 74.6724 88.087 -172.785 49.9063 74.6724 49.9063 -318.046 GPRESSURE: 48364500 102.391 155.487 39.1346 103.909 -146.35 51.5104 -122.326 103.464 -226.99 PRESSAVG: 48364500 -46.0832 -13.1554 -39.9377 -13.1554 49.6012 -24.4038 -39.9377 -24.4038 5.84994 GPRESSAVG: 48364500 -45.6006 -12.9438 -39.644 -13.0682 49.3385 -24.2406 -41.1488 -24.8594 7.54404 TIMING: 48364500 CPU: 89732, 0.00928655/step Wall: 89732, 0.00928655/step, 4.21893 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48364500 1909.3203 10336.0558 6943.4414 82.6744 -81476.8430 620.1842 0.0000 0.0000 24474.2386 -37110.9283 311.0218 -61585.1669 -36927.2873 311.5347 -125.1790 -90.3164 349104.9026 3.1227 3.7606 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 -280.719 168.642 48.0738 168.642 -46.5976 -27.9326 48.0738 -27.9326 388.718 GPRESSURE: 48365000 -216.888 256.55 -17.01 49.8243 47.1937 25.0173 164.579 -44.3896 349.1 PRESSAVG: 48365000 -36.1226 7.23518 -33.3952 7.23518 20.9619 33.9533 -33.3952 33.9533 -13.532 GPRESSAVG: 48365000 -35.7246 7.58253 -32.7853 7.07797 21.9401 35.1341 -31.6134 33.7429 -12.7052 TIMING: 48365000 CPU: 89736.6, 0.00931516/step Wall: 89736.6, 0.00931516/step, 4.23063 hours remaining, 3950.851562 MB of memory 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 1902.2094 10461.7710 6888.9876 86.0801 -81802.2680 620.3406 0.0000 0.0000 24341.8904 -37500.9889 309.3399 -61842.8792 -37328.6307 309.6067 20.4673 59.8018 349427.6694 -9.5642 -8.8299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48365000 PRESSURE: 48365500 317.789 -749.788 -11.6916 -749.788 304.339 91.3548 -11.6916 91.3548 431.303 GPRESSURE: 48365500 230.185 -807.199 -140.774 -658.219 482.409 75.6132 -43.5544 50.2999 441.917 PRESSAVG: 48365500 51.5264 -53.8504 -38.9634 -53.8504 8.41672 25.7211 -38.9634 25.7211 25.6815 GPRESSAVG: 48365500 52.8795 -55.2081 -39.4629 -53.1381 8.28998 27.3451 -37.9426 23.0678 26.6601 TIMING: 48365500 CPU: 89741.3, 0.00937252/step Wall: 89741.3, 0.00937252/step, 4.25538 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48365500 1875.5206 10414.6457 6906.0333 96.3849 -81789.0431 711.4798 0.0000 0.0000 24274.9920 -37509.9867 308.4898 -61784.9788 -37331.1267 308.3088 351.1439 384.8372 350167.3381 28.5415 29.2765 LDB: ============= START OF LOAD BALANCING ============== 89745.7 LDB: ============== END OF LOAD BALANCING =============== 89745.7 LDB: =============== DONE WITH MIGRATION ================ 89745.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89746.1 LDB: Largest compute 454 load 0.042760 is 13.0% of average load 0.328974 LDB: Average compute 0.011241 is 3.4% of average load 0.328974 LDB: TIME 89746.1 LOAD: AVG 0.328974 MAX 0.352711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89746.1 LOAD: AVG 0.328974 MAX 0.352711 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89746.1 LOAD: AVG 0.328974 MAX 0.346409 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89746.1 LDB: =============== DONE WITH MIGRATION ================ 89746.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48366000 -189.186 -115.889 84.9392 -115.889 -3.43564 547.85 84.9392 547.85 50.501 GPRESSURE: 48366000 -156.118 -46.6473 110.168 26.1605 -38.5149 505.329 198.392 116.001 39.671 PRESSAVG: 48366000 -1.57526 -80.2028 -55.2636 -80.2028 41.846 -15.7803 -55.2636 -15.7803 23.4286 GPRESSAVG: 48366000 0.214297 -80.3169 -54.2298 -81.0631 41.7438 -16.8485 -55.7488 -14.9219 24.2838 TIMING: 48366000 CPU: 89746, 0.00937851/step Wall: 89746, 0.00937851/step, 4.2568 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48366000 1903.2263 10414.3974 6936.7258 81.1505 -81768.8304 640.7460 0.0000 0.0000 24277.7518 -37514.8325 308.5248 -61792.5843 -37336.4771 308.9989 -47.3735 -51.6541 349643.3383 21.2331 22.0807 PRESSURE: 48366500 184.422 -422.185 196.742 -422.185 4.36774 -18.5262 196.742 -18.5262 -39.6936 GPRESSURE: 48366500 137.106 -361.146 83.6748 -358.326 -25.7758 -35.6559 118.212 199.438 65.872 PRESSAVG: 48366500 -35.8696 -28.2639 -23.0197 -28.2639 -6.15954 -24.4015 -23.0197 -24.4015 -10.916 GPRESSAVG: 48366500 -35.9447 -27.8 -23.3917 -29.4132 -5.40147 -25.7246 -23.705 -23.6071 -10.8188 TIMING: 48366500 CPU: 89750.6, 0.00917937/step Wall: 89750.6, 0.00917937/step, 4.16514 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48366500 1935.9736 10389.3135 6889.4258 107.9187 -81374.9168 547.2073 0.0000 0.0000 24596.0088 -36909.0691 312.5693 -61505.0779 -36729.5346 309.9604 49.6988 59.0675 350171.7939 -17.6484 -17.3883 PRESSURE: 48367000 -45.4171 -180.86 203.41 -180.86 100.89 57.8393 203.41 57.8393 -225.101 GPRESSURE: 48367000 -96.5122 -64.5802 205.033 -157.24 4.5229 147.815 213.565 56.9335 -59.4305 PRESSAVG: 48367000 -5.6468 -47.847 -18.4466 -47.847 -13.3123 -56.4385 -18.4466 -56.4385 39.5655 GPRESSAVG: 48367000 -5.63678 -48.8006 -17.56 -45.4929 -13.4546 -55.4662 -15.8465 -58.8329 40.1689 TIMING: 48367000 CPU: 89755.2, 0.00921413/step Wall: 89755.2, 0.00921413/step, 4.17963 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48367000 1921.4514 10553.0045 6920.5700 81.2151 -81581.2008 683.2986 0.0000 0.0000 24307.9710 -37113.6903 308.9089 -61421.6612 -36937.2628 310.5519 -56.5426 -50.4732 350756.1701 6.8688 7.0258 LDB: ============= START OF LOAD BALANCING ============== 89760.4 LDB: ============== END OF LOAD BALANCING =============== 89760.4 LDB: =============== DONE WITH MIGRATION ================ 89760.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89760.8 LDB: Largest compute 3083 load 0.042403 is 12.9% of average load 0.328928 LDB: Average compute 0.011257 is 3.4% of average load 0.328928 LDB: TIME 89760.8 LOAD: AVG 0.328928 MAX 0.352546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89760.8 LOAD: AVG 0.328928 MAX 0.352546 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89760.8 LOAD: AVG 0.328928 MAX 0.346427 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89760.8 LDB: =============== DONE WITH MIGRATION ================ 89760.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48367500 -179.39 -4.44575 97.3776 -4.44575 -266.081 -97.9884 97.3776 -97.9884 -618.444 GPRESSURE: 48367500 -89.7055 -3.78367 -36.0506 -50.8732 -193.34 -39.6033 123.434 -112.021 -659.77 PRESSAVG: 48367500 -33.5549 -66.2583 -33.6363 -66.2583 15.4924 -35.4541 -33.6363 -35.4541 4.21984 GPRESSAVG: 48367500 -34.7242 -66.3479 -32.9202 -67.6902 15.7581 -34.939 -35.3751 -34.2943 5.00832 TIMING: 48367500 CPU: 89759.8, 0.00921788/step Wall: 89759.8, 0.00921788/step, 4.18005 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48367500 1939.3648 10424.2816 6968.5687 84.5197 -81622.6725 689.9420 0.0000 0.0000 24553.1691 -36962.8266 312.0249 -61515.9957 -36780.1230 310.9718 -354.6385 -314.2716 349899.6441 -4.6142 -4.6526 PRESSURE: 48368000 -285.7 -129.296 187.42 -129.296 -316.306 -199.886 187.42 -199.886 299.566 GPRESSURE: 48368000 -451.393 -203.845 202.18 -18.8485 -248.075 -101.576 43.3331 -68.2756 357.604 PRESSAVG: 48368000 -17.1922 -32.6959 -68.1798 -32.6959 2.43463 29.7198 -68.1798 29.7198 -13.616 GPRESSAVG: 48368000 -16.3516 -30.4973 -66.8292 -32.2578 0.760438 27.6574 -68.8932 28.7195 -13.31 TIMING: 48368000 CPU: 89764.4, 0.0091591/step Wall: 89764.4, 0.0091591/step, 4.15212 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48368000 1877.2905 10406.3372 6899.4251 93.9679 -81410.6045 552.9149 0.0000 0.0000 24280.7964 -37299.8727 308.5635 -61580.6690 -37128.3943 310.9388 -100.8135 -113.9545 350149.8687 -9.4578 -9.6337 PRESSURE: 48368500 -27.089 -73.0614 50.0692 -73.0614 255.626 -259.391 50.0692 -259.391 -277.449 GPRESSURE: 48368500 -23.652 3.73373 -45.5769 -102.793 348.095 -143.493 215.986 -361.102 -350.304 PRESSAVG: 48368500 11.7958 -86.5036 -61.5773 -86.5036 9.5952 -49.313 -61.5773 -49.313 -2.95613 GPRESSAVG: 48368500 12.0899 -86.4281 -62.0167 -87.9431 9.99825 -49.5565 -59.1122 -48.5537 -3.60453 TIMING: 48368500 CPU: 89769, 0.00912968/step Wall: 89769, 0.00912968/step, 4.13752 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48368500 1844.7040 10329.5566 6902.9601 97.5580 -81546.8543 465.4195 0.0000 0.0000 24644.2642 -37262.3918 313.1825 -61906.6561 -37084.9403 309.7272 -16.3041 -8.6203 349833.3465 6.1450 6.1612 LDB: ============= START OF LOAD BALANCING ============== 89775.1 LDB: ============== END OF LOAD BALANCING =============== 89775.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89775.1 LDB: ============= START OF LOAD BALANCING ============== 89775.5 LDB: Largest compute 454 load 0.047202 is 14.4% of average load 0.327176 LDB: Average compute 0.011199 is 3.4% of average load 0.327176 LDB: TIME 89775.5 LOAD: AVG 0.327176 MAX 0.354766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89775.5 LOAD: AVG 0.327176 MAX 0.354766 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89775.5 LOAD: AVG 0.327176 MAX 0.344805 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89775.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89775.5 PRESSURE: 48369000 581.712 128.049 -26.9349 128.049 -67.2862 96.2792 -26.9349 96.2792 -340.558 GPRESSURE: 48369000 485.361 188.426 108.576 177.904 0.602406 90.8842 -85.0877 -161.363 -262.215 PRESSAVG: 48369000 11.9975 -48.0252 -79.5139 -48.0252 -4.27029 -20.2743 -79.5139 -20.2743 -19.4296 GPRESSAVG: 48369000 12.315 -50.0689 -79.0864 -46.8245 -2.65696 -20.9743 -78.4858 -19.925 -19.3943 TIMING: 48369000 CPU: 89773.6, 0.00917346/step Wall: 89773.6, 0.00917345/step, 4.15608 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48369000 1869.0402 10363.3961 6938.5791 97.0014 -81546.7874 722.7993 0.0000 0.0000 24549.6062 -37006.3651 311.9796 -61555.9713 -36829.7151 309.8313 57.9558 74.5829 351434.1533 -3.9008 -3.2454 PRESSURE: 48369500 -268.758 -60.8991 99.1822 -60.8991 -148.01 -193.295 99.1822 -193.295 -211.805 GPRESSURE: 48369500 -233.01 -148.371 -44.5199 -29.4777 -224.403 -78.7685 67.3245 -55.1409 -188.613 PRESSAVG: 48369500 -42.7607 -5.23825 20.6766 -5.23825 10.0407 -6.71816 20.6766 -6.71816 -19.4294 GPRESSAVG: 48369500 -42.0459 -5.2803 22.0055 -3.42801 8.99168 -6.95662 17.3539 -6.30435 -20.4678 TIMING: 48369500 CPU: 89778.1, 0.0091672/step Wall: 89778.1, 0.0091672/step, 4.15198 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48369500 1949.9078 10470.2194 6910.1213 97.6384 -81424.8315 655.2079 0.0000 0.0000 24485.6067 -36856.1298 311.1663 -61341.7365 -36677.1352 310.5672 -209.5242 -215.3421 351485.5183 -17.3831 -17.8407 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 -444.262 119.364 -566.599 119.364 -52.3135 -183.768 -566.599 -183.768 113.465 GPRESSURE: 48370000 -321.448 -0.668732 -466.853 147.943 -177.991 -67.3481 -410.941 -21.6456 153.783 PRESSAVG: 48370000 -2.44815 -34.7963 -68.383 -34.7963 48.8725 -32.5531 -68.383 -32.5531 -4.17598 GPRESSAVG: 48370000 -3.34577 -33.0812 -70.3448 -34.2331 49.3714 -33.117 -66.2578 -30.6765 -3.93345 TIMING: 48370000 CPU: 89782.8, 0.0092943/step Wall: 89782.8, 0.0092943/step, 4.20825 hours remaining, 3950.851562 MB of memory 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 1899.8243 10487.5043 6851.1597 92.2315 -81321.6554 611.3600 0.0000 0.0000 24493.8758 -36885.6998 311.2714 -61379.5756 -36708.9412 311.3268 -127.7036 -115.2184 350738.7804 14.0828 14.0307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48370000 PRESSURE: 48370500 15.3368 -339.013 80.5803 -339.013 -6.70563 -163.216 80.5803 -163.216 231.802 GPRESSURE: 48370500 63.4527 -138.651 -160.35 -339.365 9.44215 -72.4095 146.858 -384.24 217.501 PRESSAVG: 48370500 -59.0072 -30.9846 -35.4923 -30.9846 -1.72556 -53.1591 -35.4923 -53.1591 5.17214 GPRESSAVG: 48370500 -58.4316 -32.5961 -37.0409 -31.6878 -1.36206 -54.3106 -36.8451 -54.0815 4.70182 TIMING: 48370500 CPU: 89787.4, 0.00925081/step Wall: 89787.4, 0.0092508/step, 4.18727 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48370500 1892.5859 10420.6504 6860.5722 99.1750 -81199.2945 781.4564 0.0000 0.0000 24098.9737 -37045.8811 306.2529 -61144.8547 -36868.3890 311.0868 80.1445 96.7987 351853.1688 -18.5202 -18.3639 LDB: ============= START OF LOAD BALANCING ============== 89789.9 LDB: ============== END OF LOAD BALANCING =============== 89789.9 LDB: =============== DONE WITH MIGRATION ================ 89789.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89790.3 LDB: Largest compute 238 load 0.042223 is 12.9% of average load 0.327377 LDB: Average compute 0.011190 is 3.4% of average load 0.327377 LDB: TIME 89790.3 LOAD: AVG 0.327377 MAX 0.374633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89790.3 LOAD: AVG 0.327377 MAX 0.374633 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89790.3 LOAD: AVG 0.327377 MAX 0.345114 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89790.3 LDB: =============== DONE WITH MIGRATION ================ 89790.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48371000 -8.89684 -305.815 -194.335 -305.815 326.313 24.6121 -194.335 24.6121 -125.781 GPRESSURE: 48371000 52.4186 -376.351 -127.417 -347.238 349.175 -39.9696 -318.198 131.358 -155.375 PRESSAVG: 48371000 -48.2305 1.27581 -16.112 1.27581 34.3546 -58.5966 -16.112 -58.5966 -12.9531 GPRESSAVG: 48371000 -47.8991 1.04619 -16.4863 0.936195 34.9785 -58.2671 -17.7331 -59.0912 -12.761 TIMING: 48371000 CPU: 89792, 0.00925832/step Wall: 89792, 0.00925832/step, 4.18939 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48371000 1941.9752 10356.8322 6889.9133 86.4762 -81440.4409 638.8286 0.0000 0.0000 24279.1748 -37247.2405 308.5429 -61526.4153 -37079.1972 309.9130 63.8784 82.0729 350573.2346 -8.9430 -8.5605 PRESSURE: 48371500 52.7607 -81.7707 202.372 -81.7707 -426.442 127.456 202.372 127.456 198.269 GPRESSURE: 48371500 84.7239 -254.375 -58.0721 28.1669 -331.649 232.544 355.971 251.404 161.007 PRESSAVG: 48371500 -35.7605 -10.9418 15.0678 -10.9418 35.335 -37.1121 15.0678 -37.1121 12.7153 GPRESSAVG: 48371500 -36.1895 -8.74648 15.3655 -12.0625 34.7377 -37.486 15.5326 -35.8902 11.7133 TIMING: 48371500 CPU: 89796.6, 0.00921265/step Wall: 89796.6, 0.00921265/step, 4.16744 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48371500 1922.2954 10448.7648 6902.4965 86.1477 -81543.7772 690.9096 0.0000 0.0000 24458.9355 -37034.2277 310.8273 -61493.1632 -36861.6805 310.1326 -58.4708 -28.6394 350368.4378 4.0966 3.4205 PRESSURE: 48372000 -15.4284 -128.856 1.44954 -128.856 43.0636 -112.24 1.44954 -112.24 -18.0593 GPRESSURE: 48372000 87.7449 8.44609 -38.0394 -52.9551 -5.78137 -161.102 61.7165 -175.169 60.1145 PRESSAVG: 48372000 77.2774 -3.46841 14.5053 -3.46841 3.00642 -17.804 14.5053 -17.804 2.57136 GPRESSAVG: 48372000 77.3761 -3.05396 16.4808 -1.75631 4.65691 -18.6394 12.4456 -19.2886 2.19808 TIMING: 48372000 CPU: 89801.3, 0.00926633/step Wall: 89801.3, 0.00926633/step, 4.19044 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48372000 1970.8598 10437.6897 6868.9678 99.2209 -81544.1216 780.0739 0.0000 0.0000 24574.8679 -36812.4416 312.3006 -61387.3095 -36629.7412 310.7634 3.1920 47.3593 350324.9262 27.6184 28.0770 LDB: ============= START OF LOAD BALANCING ============== 89804.7 LDB: ============== END OF LOAD BALANCING =============== 89804.7 LDB: =============== DONE WITH MIGRATION ================ 89804.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89805 LDB: Largest compute 454 load 0.044298 is 13.4% of average load 0.329387 LDB: Average compute 0.011269 is 3.4% of average load 0.329387 LDB: TIME 89805 LOAD: AVG 0.329387 MAX 0.365758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89805.1 LOAD: AVG 0.329387 MAX 0.365758 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89805.1 LOAD: AVG 0.329387 MAX 0.347302 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89805.1 LDB: =============== DONE WITH MIGRATION ================ 89805.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48372500 -25.212 -171.302 -172.438 -171.302 24.4601 277.858 -172.438 277.858 676.357 GPRESSURE: 48372500 56.3043 -169.397 -84.9012 -106.89 -49.8781 294.368 -83.7244 -44.0063 760.998 PRESSAVG: 48372500 -54.7167 -19.8934 16.4967 -19.8934 17.3431 -13.2287 16.4967 -13.2287 4.7649 GPRESSAVG: 48372500 -56.2969 -20.4509 17.8633 -21.4281 18.3652 -14.1626 16.909 -13.9196 6.55965 TIMING: 48372500 CPU: 89805.9, 0.00925144/step Wall: 89805.9, 0.00925143/step, 4.18242 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48372500 1877.7032 10382.1081 6889.5708 91.9036 -81627.0161 654.4431 0.0000 0.0000 24484.0065 -37247.2809 311.1459 -61731.2873 -37064.3505 310.4294 225.2016 255.8079 349077.5151 -10.8695 -10.4573 PRESSURE: 48373000 -431.689 57.1624 -45.3439 57.1624 58.5092 -167.342 -45.3439 -167.342 -303.272 GPRESSURE: 48373000 -294.206 140.01 -81.6966 173.162 -126.763 -58.1301 -20.8998 -101.762 -185.583 PRESSAVG: 48373000 -21.6116 28.9744 9.59981 28.9744 49.2763 -24.9141 9.59981 -24.9141 11.4382 GPRESSAVG: 48373000 -20.9593 30.7859 9.60391 29.987 48.9949 -26.019 7.2019 -25.198 10.8871 TIMING: 48373000 CPU: 89810.5, 0.00922585/step Wall: 89810.5, 0.00922585/step, 4.16957 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48373000 1880.2035 10460.8037 6814.8302 82.7187 -81646.2652 797.9815 0.0000 0.0000 24330.3612 -37279.3663 309.1934 -61609.7275 -37096.6931 310.1442 -225.4838 -202.1840 350388.8062 13.0343 12.9742 PRESSURE: 48373500 -286.292 -110.823 2.69648 -110.823 125.259 557.338 2.69648 557.338 -474.574 GPRESSURE: 48373500 -284.155 -183.432 -14.915 -173.571 -39.4873 679.635 -78.9612 399.343 -265.214 PRESSAVG: 48373500 13.8953 10.1899 -23.1695 10.1899 -12.9197 10.5827 -23.1695 10.5827 -6.07466 GPRESSAVG: 48373500 13.6257 9.53745 -23.1441 10.4314 -15.1049 9.52611 -22.6302 11.1465 -6.14654 TIMING: 48373500 CPU: 89815.1, 0.00918373/step Wall: 89815.1, 0.00918373/step, 4.14926 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48373500 1976.3563 10448.8502 6850.0814 92.3190 -81605.0193 596.2253 0.0000 0.0000 24427.2856 -37213.9014 310.4251 -61641.1870 -37042.3990 309.9771 -211.8692 -196.2854 349493.4929 -1.6997 -2.5419 LDB: ============= START OF LOAD BALANCING ============== 89819.4 LDB: ============== END OF LOAD BALANCING =============== 89819.4 LDB: =============== DONE WITH MIGRATION ================ 89819.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89819.8 LDB: Largest compute 216 load 0.042109 is 12.7% of average load 0.330338 LDB: Average compute 0.011278 is 3.4% of average load 0.330338 LDB: TIME 89819.8 LOAD: AVG 0.330338 MAX 0.355617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89819.8 LOAD: AVG 0.330338 MAX 0.355617 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89819.8 LOAD: AVG 0.330338 MAX 0.347814 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89819.8 LDB: =============== DONE WITH MIGRATION ================ 89819.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48374000 184.69 82.6121 -273.581 82.6121 -609.223 110.116 -273.581 110.116 -271.678 GPRESSURE: 48374000 5.87976 -21.3986 -169.962 214.222 -421.654 32.1832 -150.458 264.207 -224.799 PRESSAVG: 48374000 86.6608 -4.71909 -71.9705 -4.71909 -35.0751 -27.1455 -71.9705 -27.1455 1.19691 GPRESSAVG: 48374000 85.973 -5.15968 -73.2848 -4.69285 -35.5049 -26.7825 -70.5654 -27.0021 0.105957 TIMING: 48374000 CPU: 89819.7, 0.00919825/step Wall: 89819.7, 0.00919825/step, 4.15454 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48374000 1893.6435 10601.7876 6977.8382 100.2307 -81361.2403 536.6004 0.0000 0.0000 24146.5241 -37104.6158 306.8572 -61251.1399 -36937.0061 311.0528 -232.0705 -213.5245 350108.4882 17.5942 16.8580 PRESSURE: 48374500 -81.3302 312.228 59.2553 312.228 -96.0617 107.035 59.2553 107.035 175.777 GPRESSURE: 48374500 24.7463 314.751 27.8582 220.532 -97.3404 165.853 52.5809 42.865 130.227 PRESSAVG: 48374500 15.8128 -49.808 15.9329 -49.808 56.4974 -10.988 15.9329 -10.988 0.745927 GPRESSAVG: 48374500 16.0495 -47.717 16.3194 -51.2401 56.7072 -10.2125 14.2458 -13.0966 2.67787 TIMING: 48374500 CPU: 89824.3, 0.00914196/step Wall: 89824.3, 0.00914196/step, 4.12785 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48374500 1897.4046 10411.5529 6916.3381 91.2745 -81853.4823 864.0530 0.0000 0.0000 24508.7620 -37164.0972 311.4605 -61672.8593 -36978.7686 310.4754 -0.5381 19.2110 349900.9179 24.3520 25.1449 PRESSURE: 48375000 -203.527 70.2066 19.5708 70.2066 -241.851 366.145 19.5708 366.145 -126.977 GPRESSURE: 48375000 -180.005 157.824 -50.6174 -0.499928 -367.719 328.173 71.5756 339.667 61.9034 PRESSAVG: 48375000 -27.2306 -21.5824 68.3635 -21.5824 6.89043 -18.1302 68.3635 -18.1302 -13.0601 GPRESSAVG: 48375000 -26.3132 -21.951 67.5006 -20.9572 6.66591 -17.8541 68.2948 -18.1728 -11.4973 TIMING: 48375000 CPU: 89828.9, 0.0091387/step Wall: 89828.9, 0.0091387/step, 4.12511 hours remaining, 3950.851562 MB of memory 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 1959.1800 10399.7182 6889.8131 94.3713 -81379.6633 673.2858 0.0000 0.0000 24335.3365 -37027.9584 309.2566 -61363.2949 -36846.9657 310.0062 -190.7850 -161.9401 350831.1554 -11.1334 -10.3815 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 LDB: ============= START OF LOAD BALANCING ============== 89834.1 LDB: ============== END OF LOAD BALANCING =============== 89834.1 LDB: =============== DONE WITH MIGRATION ================ 89834.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89834.4 LDB: Largest compute 454 load 0.044702 is 13.7% of average load 0.327277 LDB: Average compute 0.011174 is 3.4% of average load 0.327277 LDB: TIME 89834.4 LOAD: AVG 0.327277 MAX 0.352945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89834.4 LOAD: AVG 0.327277 MAX 0.352945 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89834.4 LOAD: AVG 0.327277 MAX 0.344363 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89834.4 LDB: =============== DONE WITH MIGRATION ================ 89834.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48375500 313.424 -546.382 -183.897 -546.382 257.973 -291.407 -183.897 -291.407 342.08 GPRESSURE: 48375500 388.945 -421.114 -123.325 -370.63 250.288 -289.811 -139.887 -146.424 357.904 PRESSAVG: 48375500 -8.38659 -42.688 -9.52515 -42.688 -36.2875 -20.6596 -9.52515 -20.6596 28.7548 GPRESSAVG: 48375500 -9.5136 -43.922 -8.72813 -42.146 -37.9242 -20.3571 -10.8067 -20.435 29.3919 TIMING: 48375500 CPU: 89833.4, 0.00917881/step Wall: 89833.4, 0.00917881/step, 4.14194 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48375500 1861.4262 10452.3219 6947.2064 88.4406 -81440.3728 756.7379 0.0000 0.0000 24459.1723 -36875.0675 310.8303 -61334.2398 -36707.9406 310.8657 304.4924 332.3788 350710.4706 -5.3064 -6.0153 PRESSURE: 48376000 -90.2134 -194.695 43.8934 -194.695 -277.38 8.33893 43.8934 8.33893 407.931 GPRESSURE: 48376000 -5.62689 -302.078 155.264 -208.798 -141.418 -54.6153 -162.071 93.8884 307.693 PRESSAVG: 48376000 -0.791749 -17.8608 -14.4358 -17.8608 4.06865 31.0296 -14.4358 31.0296 1.02026 GPRESSAVG: 48376000 -0.0969961 -18.202 -13.3607 -18.3597 6.7061 30.7982 -15.7348 32.5656 0.202569 TIMING: 48376000 CPU: 89838, 0.00918204/step Wall: 89838, 0.00918204/step, 4.14212 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48376000 1883.1322 10409.6758 6933.8569 94.8576 -81537.2189 724.4170 0.0000 0.0000 24443.7623 -37047.5172 310.6345 -61491.2794 -36865.5583 310.6874 13.4459 53.5492 350326.8324 1.4324 2.2706 PRESSURE: 48376500 50.1054 -320.615 -12.7146 -320.615 136.378 -128.51 -12.7146 -128.51 -389.42 GPRESSURE: 48376500 -32.1809 -290.979 159.921 -212.723 177.282 -85.5519 -244.752 -54.7677 -324.388 PRESSAVG: 48376500 -12.4624 -58.6065 37.6515 -58.6065 58.5576 11.292 37.6515 11.292 10.1656 GPRESSAVG: 48376500 -12.732 -58.7301 38.4561 -57.8642 60.101 10.8795 39.3994 13.541 11.028 TIMING: 48376500 CPU: 89842.6, 0.0091943/step Wall: 89842.6, 0.0091943/step, 4.14637 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48376500 1892.0979 10486.9060 6984.1610 84.5335 -81463.9543 594.4689 0.0000 0.0000 24497.7822 -36924.0047 311.3210 -61421.7870 -36748.6128 310.3965 -67.6456 -59.7624 350102.9792 18.7536 19.4657 LDB: ============= START OF LOAD BALANCING ============== 89848.8 LDB: ============== END OF LOAD BALANCING =============== 89848.8 LDB: =============== DONE WITH MIGRATION ================ 89848.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89849.1 LDB: Largest compute 454 load 0.045903 is 14.0% of average load 0.328252 LDB: Average compute 0.011219 is 3.4% of average load 0.328252 LDB: TIME 89849.1 LOAD: AVG 0.328252 MAX 0.352079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89849.1 LOAD: AVG 0.328252 MAX 0.352079 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89849.1 LOAD: AVG 0.328252 MAX 0.345516 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89849.1 LDB: =============== DONE WITH MIGRATION ================ 89849.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48377000 -152.892 -98.3477 -16.2682 -98.3477 -43.008 225.875 -16.2682 225.875 -77.6115 GPRESSURE: 48377000 36.7831 -115.368 -137.755 -48.0625 -9.84465 288.163 -43.3435 484.26 -246.295 PRESSAVG: 48377000 25.4294 -52.5892 12.5115 -52.5892 -1.65416 12.7944 12.5115 12.7944 -15.8664 GPRESSAVG: 48377000 23.3749 -50.8224 12.0522 -53.8707 -3.08624 13.9596 11.5065 13.0891 -14.426 TIMING: 48377000 CPU: 89847.2, 0.00921123/step Wall: 89847.2, 0.00921123/step, 4.15273 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48377000 1872.7486 10396.3604 6942.0897 100.3500 -81564.4659 782.8826 0.0000 0.0000 24485.5800 -36984.4546 311.1659 -61470.0346 -36813.7981 310.4878 -91.1705 -73.1188 349706.1651 2.6363 1.9542 PRESSURE: 48377500 95.6431 22.8635 150.741 22.8635 159.526 29.0378 150.741 29.0378 414.741 GPRESSURE: 48377500 30.1794 140.265 19.3177 -20.3493 162.922 95.6077 116.922 -43.0514 549.278 PRESSAVG: 48377500 -23.006 -67.233 36.7818 -67.233 74.8969 63.2882 36.7818 63.2882 6.62674 GPRESSAVG: 48377500 -21.543 -67.7564 37.3543 -67.5967 74.4743 63.9118 38.1746 61.3041 6.7357 TIMING: 48377500 CPU: 89851.8, 0.00919011/step Wall: 89851.8, 0.00919011/step, 4.14193 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48377500 1886.7411 10520.1442 6967.7964 95.7874 -81709.4375 664.4913 0.0000 0.0000 24370.5609 -37203.9162 309.7043 -61574.4772 -37039.6603 309.3278 223.3031 247.4599 348165.7120 19.5059 19.8890 PRESSURE: 48378000 26.9809 209.916 97.4158 209.916 293.151 203.935 97.4158 203.935 -6.49141 GPRESSURE: 48378000 -108.324 303.674 160.479 221.778 275.377 118.201 284.527 8.96886 140.487 PRESSAVG: 48378000 12.858 -45.8247 -69.4062 -45.8247 -6.07931 13.4261 -69.4062 13.4261 0.846166 GPRESSAVG: 48378000 11.2459 -46.8613 -68.8192 -48.0548 -6.34588 12.5279 -71.0432 14.331 -0.820625 TIMING: 48378000 CPU: 89856.5, 0.00928915/step Wall: 89856.5, 0.00928915/step, 4.18528 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48378000 1943.2884 10633.8987 6942.4152 79.0636 -81305.8661 622.2112 0.0000 0.0000 24322.9729 -36762.0160 309.0995 -61084.9889 -36585.6174 310.9121 104.5470 102.5133 351137.7980 2.5416 1.3598 PRESSURE: 48378500 -167.62 -168.895 -190.255 -168.895 -108.91 282.984 -190.255 282.984 213.978 GPRESSURE: 48378500 -40.562 -212.112 -205.379 15.52 -162.09 287.577 -169.802 152.507 150.786 PRESSAVG: 48378500 4.92308 -21.2171 7.1867 -21.2171 2.83652 22.5778 7.1867 22.5778 6.1986 GPRESSAVG: 48378500 6.30184 -21.5692 6.98551 -20.8332 3.72429 22.0989 6.93034 22.4546 6.09024 TIMING: 48378500 CPU: 89861.1, 0.00924735/step Wall: 89861.1, 0.00924735/step, 4.16516 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48378500 1902.6350 10526.9823 6977.8019 76.0902 -81433.8691 756.0133 0.0000 0.0000 24254.2786 -36940.0677 308.2265 -61194.3463 -36765.0394 311.0771 -20.8506 -17.2886 350297.7097 4.6527 5.3721 LDB: ============= START OF LOAD BALANCING ============== 89863.6 LDB: ============== END OF LOAD BALANCING =============== 89863.6 LDB: =============== DONE WITH MIGRATION ================ 89863.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89863.9 LDB: Largest compute 454 load 0.046336 is 14.1% of average load 0.327566 LDB: Average compute 0.011223 is 3.4% of average load 0.327566 LDB: TIME 89863.9 LOAD: AVG 0.327566 MAX 0.352359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89863.9 LOAD: AVG 0.327566 MAX 0.352359 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89863.9 LOAD: AVG 0.327566 MAX 0.345276 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89863.9 LDB: =============== DONE WITH MIGRATION ================ 89863.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48379000 -339.339 236.778 43.9734 236.778 -128.088 24.412 43.9734 24.412 -204.885 GPRESSURE: 48379000 -121.702 229.599 85.0002 151.253 -240.671 -2.3151 189.364 -55.4626 -242.72 PRESSAVG: 48379000 -29.0446 -52.459 43.356 -52.459 49.1229 -30.3205 43.356 -30.3205 1.66759 GPRESSAVG: 48379000 -28.1607 -51.8252 41.4263 -50.2737 49.4967 -28.0584 42.8532 -32.2363 -0.0806694 TIMING: 48379000 CPU: 89865.7, 0.00921064/step Wall: 89865.7, 0.00921064/step, 4.14735 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48379000 1917.5182 10381.7377 6851.8902 83.6345 -81482.9006 704.6840 0.0000 0.0000 24472.8120 -37070.6240 311.0037 -61543.4360 -36888.8818 310.1185 -224.1042 -201.6976 350899.4487 7.2486 7.0851 PRESSURE: 48379500 530.011 131.63 438.408 131.63 -132.497 -107.485 438.408 -107.485 -603.912 GPRESSURE: 48379500 484.142 312.172 332.279 88.3855 -58.943 -12.9226 418.684 -82.9416 -557.941 PRESSAVG: 48379500 -1.09586 15.498 -11.6993 15.498 12.8238 18.2487 -11.6993 18.2487 -24.5156 GPRESSAVG: 48379500 0.590885 16.2717 -10.9637 16.4818 13.6369 16.9516 -13.334 20.9557 -25.5669 TIMING: 48379500 CPU: 89870.3, 0.00926695/step Wall: 89870.3, 0.00926695/step, 4.17142 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48379500 1925.8800 10537.9613 6870.1308 99.5252 -81870.7771 1030.1537 0.0000 0.0000 24390.0215 -37017.1045 309.9516 -61407.1261 -36847.6302 310.5019 -68.7995 -44.2474 350667.7056 -4.2626 -3.7797 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 373.845 263.886 111.212 263.886 495.403 74.4957 111.212 74.4957 302.821 GPRESSURE: 48380000 424.971 362.17 160.547 194.268 416.9 105.976 92.422 89.9458 272.281 PRESSAVG: 48380000 -37.8848 11.4536 20.4481 11.4536 64.1677 64.9847 20.4481 64.9847 -13.2787 GPRESSAVG: 48380000 -37.8994 9.2095 19.8806 12.2501 63.3798 63.9679 19.316 63.672 -14.4179 TIMING: 48380000 CPU: 89875, 0.00924605/step Wall: 89875, 0.00924605/step, 4.16072 hours remaining, 3950.851562 MB of memory 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 1960.2380 10435.0331 6908.1806 91.1493 -81684.3967 825.5886 0.0000 0.0000 24417.5524 -37046.6547 310.3014 -61464.2071 -36868.9732 311.2376 390.6896 371.3840 349679.2143 4.3347 3.6875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48380000 LDB: ============= START OF LOAD BALANCING ============== 89878.3 LDB: ============== END OF LOAD BALANCING =============== 89878.3 LDB: =============== DONE WITH MIGRATION ================ 89878.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89878.7 LDB: Largest compute 3084 load 0.046524 is 14.2% of average load 0.328678 LDB: Average compute 0.011237 is 3.4% of average load 0.328678 LDB: TIME 89878.7 LOAD: AVG 0.328678 MAX 0.355206 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89878.7 LOAD: AVG 0.328678 MAX 0.355206 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89878.7 LOAD: AVG 0.328678 MAX 0.34613 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89878.7 LDB: =============== DONE WITH MIGRATION ================ 89878.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48380500 -549.55 -58.2237 -327.731 -58.2237 -124.297 -221.229 -327.731 -221.229 663.078 GPRESSURE: 48380500 -362.412 -51.623 -244.492 -54.9029 -90.8657 -350.522 -248.565 -231.77 457.12 PRESSAVG: 48380500 -28.5865 -71.4153 29.2235 -71.4153 4.51666 32.8739 29.2235 32.8739 -17.2449 GPRESSAVG: 48380500 -28.9057 -71.4796 31.2373 -71.1924 3.32898 32.6986 29.1814 31.8181 -15.5535 TIMING: 48380500 CPU: 89879.6, 0.00926693/step Wall: 89879.6, 0.00926693/step, 4.16883 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48380500 1960.6335 10480.7205 6927.1989 95.3563 -81937.7408 802.9223 0.0000 0.0000 24579.3256 -37091.5837 312.3573 -61670.9094 -36922.6461 310.6512 -3.5893 1.2808 350073.5255 -13.7716 -13.7101 PRESSURE: 48381000 -223.197 -58.9837 -144.737 -58.9837 -624.61 -372.357 -144.737 -372.357 231.36 GPRESSURE: 48381000 -165.427 -162.563 -119.24 4.55287 -466.354 -370.873 14.8107 -264.735 106.465 PRESSAVG: 48381000 -71.7049 7.76985 -29.243 7.76985 4.21589 28.8037 -29.243 28.8037 19.7261 GPRESSAVG: 48381000 -71.8364 9.80697 -29.142 7.96912 7.23227 27.6957 -28.4093 27.9523 17.9249 TIMING: 48381000 CPU: 89884.2, 0.00926282/step Wall: 89884.2, 0.00926282/step, 4.1657 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48381000 1944.0116 10608.5322 6869.7239 83.9261 -81510.1214 732.7405 0.0000 0.0000 24287.4158 -36983.7712 308.6476 -61271.1870 -36816.8216 310.4382 -205.4825 -175.1056 351481.9468 -15.9210 -15.5598 PRESSURE: 48381500 -18.9312 -46.0218 -187.892 -46.0218 -345.918 -98.0686 -187.892 -98.0686 -699.054 GPRESSURE: 48381500 -188.777 48.2568 -107.827 93.7451 -274.132 -15.9804 -193.806 -18.4292 -592.663 PRESSAVG: 48381500 16.0245 41.6907 79.38 41.6907 23.957 -44.1923 79.38 -44.1923 2.79417 GPRESSAVG: 48381500 14.3715 42.3238 79.6811 40.9708 24.0547 -45.1664 80.2089 -43.5101 3.16061 TIMING: 48381500 CPU: 89888.8, 0.00921313/step Wall: 89888.8, 0.00921313/step, 4.14207 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48381500 1966.0803 10459.4536 6857.4953 95.7887 -81314.8925 592.7587 0.0000 0.0000 24502.2652 -36841.0508 311.3780 -61343.3160 -36666.4975 311.1357 -354.6343 -351.8572 351497.4556 14.2586 13.8622 LDB: ============= START OF LOAD BALANCING ============== 89893.1 LDB: ============== END OF LOAD BALANCING =============== 89893.1 LDB: =============== DONE WITH MIGRATION ================ 89893.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89893.5 LDB: Largest compute 304 load 0.041009 is 12.5% of average load 0.327714 LDB: Average compute 0.011221 is 3.4% of average load 0.327714 LDB: TIME 89893.5 LOAD: AVG 0.327714 MAX 0.351043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89893.5 LOAD: AVG 0.327714 MAX 0.351043 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89893.5 LOAD: AVG 0.327714 MAX 0.34528 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89893.5 LDB: =============== DONE WITH MIGRATION ================ 89893.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48382000 -93.8482 293.884 -56.8331 293.884 -262.597 -106.695 -56.8331 -106.695 47.172 GPRESSURE: 48382000 -120.602 166.613 -0.931162 246.403 -125.055 34.943 -141.638 -92.9416 21.4022 PRESSAVG: 48382000 -32.1534 16.8446 -9.68226 16.8446 48.2477 -26.5758 -9.68226 -26.5758 10.1792 GPRESSAVG: 48382000 -30.3484 17.2707 -11.5931 17.6637 48.0371 -27.1965 -10.3213 -25.3599 8.58505 TIMING: 48382000 CPU: 89893.4, 0.00922567/step Wall: 89893.4, 0.00922567/step, 4.14643 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48382000 1908.4544 10498.6093 6884.1255 92.8046 -81238.7278 564.1958 0.0000 0.0000 24599.8134 -36690.7248 312.6176 -61290.5382 -36513.3830 312.3782 -103.0909 -74.7517 350315.5876 8.7578 8.7579 PRESSURE: 48382500 -420.614 63.6839 128.201 63.6839 -189.533 203.004 128.201 203.004 -555.063 GPRESSURE: 48382500 -311.484 69.2718 155.409 35.3828 -176.552 241.698 277.03 265.838 -610.515 PRESSAVG: 48382500 -15.0927 72.2691 41.9436 72.2691 45.2958 -33.8496 41.9436 -33.8496 17.0845 GPRESSAVG: 48382500 -15.0094 72.134 41.7568 72.6429 46.2488 -31.9397 42.368 -32.6519 18.5161 TIMING: 48382500 CPU: 89898, 0.00919167/step Wall: 89898, 0.00919167/step, 4.12987 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48382500 1969.8803 10398.1024 6918.1243 87.6722 -81208.2921 600.0390 0.0000 0.0000 24440.2453 -36794.2287 310.5898 -61234.4740 -36613.0639 310.7059 -388.4033 -366.1836 351495.4559 15.7625 16.5852 PRESSURE: 48383000 663.042 83.1968 368.017 83.1968 -241.503 485.999 368.017 485.999 400.881 GPRESSURE: 48383000 664.233 30.1154 241.458 104.005 -106.514 490.693 257.121 480.971 299.578 PRESSAVG: 48383000 -4.18337 19.3065 28.4951 19.3065 13.065 9.59907 28.4951 9.59907 -11.6061 GPRESSAVG: 48383000 -4.50434 17.5696 27.9829 18.6337 13.4159 9.84482 27.2404 8.78963 -12.6813 TIMING: 48383000 CPU: 89902.6, 0.00921302/step Wall: 89902.6, 0.00921302/step, 4.13818 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48383000 1954.3670 10353.2020 6857.3883 90.2924 -81649.0482 830.4626 0.0000 0.0000 24369.5786 -37193.7572 309.6918 -61563.3359 -37017.9426 310.4259 274.1401 285.7658 350622.5171 -0.9081 -1.2566 LDB: ============= START OF LOAD BALANCING ============== 89907.9 LDB: ============== END OF LOAD BALANCING =============== 89907.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89907.9 LDB: ============= START OF LOAD BALANCING ============== 89908.3 LDB: Largest compute 454 load 0.042437 is 13.0% of average load 0.327523 LDB: Average compute 0.011208 is 3.4% of average load 0.327523 LDB: TIME 89908.3 LOAD: AVG 0.327523 MAX 0.352163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89908.3 LOAD: AVG 0.327523 MAX 0.352163 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89908.3 LOAD: AVG 0.327523 MAX 0.345176 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89908.3 LDB: =============== DONE WITH MIGRATION ================ 89908.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48383500 96.4061 83.9535 77.1352 83.9535 -496.912 263.27 77.1352 263.27 -195.916 GPRESSURE: 48383500 47.5597 149.945 118.948 36.8922 -384.333 131.374 -55.7665 168.549 -191.658 PRESSAVG: 48383500 47.0814 58.1238 -13.6681 58.1238 -12.9329 -6.389 -13.6681 -6.389 -13.303 GPRESSAVG: 48383500 47.8606 60.4572 -15.6555 56.3915 -12.257 -5.11276 -12.434 -6.90204 -13.6683 TIMING: 48383500 CPU: 89907.3, 0.00925394/step Wall: 89907.3, 0.00925394/step, 4.15527 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48383500 1927.0084 10325.6443 6834.4702 93.9380 -81571.3442 757.1653 0.0000 0.0000 24273.4240 -37359.6940 308.4698 -61633.1180 -37181.1008 308.1878 -198.8073 -176.1437 350866.4265 6.9485 7.3118 PRESSURE: 48384000 -844.542 70.4566 -247.22 70.4566 -117.502 -291.412 -247.22 -291.412 -197.9 GPRESSURE: 48384000 -858.736 115.762 -193.805 -156.72 -206.335 -278.219 -6.25409 -97.9708 -72.8584 PRESSAVG: 48384000 -15.6141 -26.5491 17.9163 -26.5491 26.8506 1.81992 17.9163 1.81992 0.0256304 GPRESSAVG: 48384000 -16.2593 -27.4449 16.7276 -26.1418 27.4517 0.991341 17.9751 3.57956 2.59038 TIMING: 48384000 CPU: 89911.8, 0.00914124/step Wall: 89911.8, 0.00914124/step, 4.1034 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48384000 1918.6339 10362.3289 6968.6684 83.9930 -81231.1501 518.5042 0.0000 0.0000 24324.6889 -37054.3329 309.1213 -61379.0218 -36882.9831 308.4223 -386.6481 -379.3096 351622.8371 3.7541 4.5943 PRESSURE: 48384500 -113.657 3.42168 164.356 3.42168 -658.368 30.6849 164.356 30.6849 -656.734 GPRESSURE: 48384500 -282.023 -104.675 163.439 11.8813 -484.438 17.3424 432.42 261.526 -542.357 PRESSAVG: 48384500 -43.4053 -13.8214 -22.7416 -13.8214 10.9617 -4.38797 -22.7416 -4.38797 -0.334878 GPRESSAVG: 48384500 -43.5916 -16.0509 -23.143 -14.5914 11.0397 -5.34626 -24.5359 -6.03549 -0.860578 TIMING: 48384500 CPU: 89916.4, 0.0091764/step Wall: 89916.4, 0.0091764/step, 4.11791 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48384500 1939.3446 10301.4771 6842.6708 94.0854 -80992.0844 484.6720 0.0000 0.0000 24277.0942 -37052.7405 308.5165 -61329.8347 -36881.5203 309.3135 -476.2530 -436.2723 351869.7242 -10.9262 -11.1375 LDB: ============= START OF LOAD BALANCING ============== 89922.6 LDB: ============== END OF LOAD BALANCING =============== 89922.6 LDB: =============== DONE WITH MIGRATION ================ 89922.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89922.9 LDB: Largest compute 3083 load 0.041991 is 12.8% of average load 0.328840 LDB: Average compute 0.011256 is 3.4% of average load 0.328840 LDB: TIME 89923 LOAD: AVG 0.32884 MAX 0.353018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89923 LOAD: AVG 0.32884 MAX 0.353018 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89923 LOAD: AVG 0.32884 MAX 0.345777 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89923 LDB: =============== DONE WITH MIGRATION ================ 89923 Info: useSync: 1 useProxySync: 0 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 139.194 111.188 286.805 111.188 -284.146 -131.616 286.805 -131.616 205.366 GPRESSURE: 48385000 214.256 101.799 156.496 68.8273 -204.17 -300.931 224.816 -59.8225 118.31 PRESSAVG: 48385000 46.6126 2.78099 -14.9617 2.78099 -15.7453 -41.675 -14.9617 -41.675 37.097 GPRESSAVG: 48385000 45.0303 5.48283 -13.2154 0.389485 -17.9655 -41.8043 -14.0209 -41.0406 38.0495 TIMING: 48385000 CPU: 89921.1, 0.00926981/step Wall: 89921.1, 0.00926981/step, 4.15854 hours remaining, 3950.851562 MB of memory 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 1893.4482 10490.5319 6874.1767 85.0455 -81451.9247 725.2712 0.0000 0.0000 24491.0156 -36892.4355 311.2350 -61383.4511 -36715.3703 310.8428 20.1378 42.7987 350303.2598 22.6548 21.7048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48385000 PRESSURE: 48385500 113.18 77.8695 340.958 77.8695 -378.381 145.164 340.958 145.164 -514.462 GPRESSURE: 48385500 -49.5233 -135.354 293.491 -44.3347 -206.838 172.043 341.938 211.485 -506.817 PRESSAVG: 48385500 32.9929 19.9863 4.82085 19.9863 14.6795 -31.4396 4.82085 -31.4396 22.6614 GPRESSAVG: 48385500 34.9464 21.9816 5.23524 20.6936 14.9427 -32.8329 6.69938 -31.5661 23.499 TIMING: 48385500 CPU: 89925.7, 0.00920413/step Wall: 89925.7, 0.00920413/step, 4.1278 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48385500 1943.9466 10442.4936 6935.6873 91.1778 -81294.6991 662.2266 0.0000 0.0000 24401.2407 -36817.9265 310.0941 -61219.1671 -36646.2349 311.4205 -259.8874 -254.3928 350437.2781 23.4446 24.4627 PRESSURE: 48386000 128.979 -76.9051 408.365 -76.9051 405.863 -103.137 408.365 -103.137 -42.8866 GPRESSURE: 48386000 196.742 147.978 302.148 75.5118 419.431 -88.5776 344.856 5.44813 -93.0108 PRESSAVG: 48386000 10.6436 -63.3221 -1.1972 -63.3221 -21.6879 -29.5021 -1.1972 -29.5021 -7.35792 GPRESSAVG: 48386000 10.0791 -62.7502 -0.823226 -63.5579 -20.4564 -31.1619 -0.395706 -28.6377 -7.44821 TIMING: 48386000 CPU: 89930.3, 0.00921814/step Wall: 89930.3, 0.00921814/step, 4.1328 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48386000 1880.4039 10479.4977 6866.1463 88.4900 -81553.6770 790.1689 0.0000 0.0000 24367.2469 -37081.7234 309.6621 -61448.9704 -36901.9030 310.4024 163.9850 174.3874 349307.1421 -6.1341 -5.9418 PRESSURE: 48386500 43.7255 -190.418 26.24 -190.418 -322.112 -132.309 26.24 -132.309 -162.272 GPRESSURE: 48386500 48.7433 -314.457 179.925 -150.571 -268.449 29.3956 -14.3657 -98.9998 -146.589 PRESSAVG: 48386500 13.6062 5.74466 10.2807 5.74466 64.6235 79.4519 10.2807 79.4519 19.4424 GPRESSAVG: 48386500 13.4344 5.34263 10.8805 6.98891 64.0045 79.9217 7.18763 77.6748 19.1634 TIMING: 48386500 CPU: 89934.9, 0.009249/step Wall: 89934.9, 0.009249/step, 4.14535 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48386500 1930.6422 10414.8266 6879.7791 85.2954 -81187.3297 455.1560 0.0000 0.0000 24302.2309 -37119.3994 308.8359 -61421.6304 -36940.7273 310.3699 -146.8863 -122.0981 349163.4867 32.5573 32.2007 LDB: ============= START OF LOAD BALANCING ============== 89937.4 LDB: ============== END OF LOAD BALANCING =============== 89937.4 LDB: =============== DONE WITH MIGRATION ================ 89937.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89937.7 LDB: Largest compute 454 load 0.043295 is 13.1% of average load 0.329383 LDB: Average compute 0.011273 is 3.4% of average load 0.329383 LDB: TIME 89937.7 LOAD: AVG 0.329383 MAX 0.353041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89937.7 LOAD: AVG 0.329383 MAX 0.353041 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89937.7 LOAD: AVG 0.329383 MAX 0.3473 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89937.8 LDB: =============== DONE WITH MIGRATION ================ 89937.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48387000 -346.378 205.272 -93.2056 205.272 -404.529 43.9064 -93.2056 43.9064 -134.559 GPRESSURE: 48387000 -249.796 242.044 -327.595 121.429 -370.999 16.7568 -108.441 222.091 -215.479 PRESSAVG: 48387000 -24.918 -2.40934 -15.1518 -2.40934 32.1322 -2.36855 -15.1518 -2.36855 22.1441 GPRESSAVG: 48387000 -23.9453 -0.912189 -16.9756 -2.35118 31.4607 -3.19851 -13.831 -2.78437 22.8793 TIMING: 48387000 CPU: 89939.5, 0.00922861/step Wall: 89939.5, 0.00922861/step, 4.13493 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48387000 1908.7644 10433.9966 6872.9400 97.3483 -81292.8807 447.4938 0.0000 0.0000 24464.5617 -37067.7758 310.8988 -61532.3375 -36896.3507 310.7491 -295.1550 -278.7580 350091.9678 9.7861 10.1316 PRESSURE: 48387500 454.147 86.8801 -220.016 86.8801 375.162 332.633 -220.016 332.633 -343.537 GPRESSURE: 48387500 408.114 -142.411 -184.688 138.093 312.121 136.981 -194 312.816 -218.433 PRESSAVG: 48387500 -73.9529 29.9044 -10.8485 29.9044 12.2966 -38.5243 -10.8485 -38.5243 -9.91716 GPRESSAVG: 48387500 -74.1305 32.0296 -8.92271 29.9275 11.408 -38.645 -13.253 -39.4399 -9.8461 TIMING: 48387500 CPU: 89944.1, 0.00918628/step Wall: 89944.1, 0.00918628/step, 4.11469 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48387500 1849.3437 10533.6683 6945.0309 103.1562 -81725.8753 620.1081 0.0000 0.0000 24719.9263 -36954.6418 314.1440 -61674.5681 -36764.3119 310.1760 161.9238 167.2672 348546.2626 -23.8578 -24.1895 PRESSURE: 48388000 67.6936 -29.8772 136.091 -29.8772 169.694 -320.18 136.091 -320.18 -703.036 GPRESSURE: 48388000 196.292 -174.2 147.344 -296.601 159.057 -393.907 3.67116 -438.554 -739.842 PRESSAVG: 48388000 13.6235 2.58893 19.7924 2.58893 -13.8663 -4.53494 19.7924 -4.53494 -23.0851 GPRESSAVG: 48388000 13.8808 1.88211 17.9181 3.0397 -13.8918 -2.88711 20.2612 -3.70006 -22.4131 TIMING: 48388000 CPU: 89948.7, 0.00927505/step Wall: 89948.7, 0.00927505/step, 4.15316 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48388000 1933.3964 10447.2549 6935.2196 92.0877 -81309.8668 489.0343 0.0000 0.0000 24566.5333 -36846.3406 312.1947 -61412.8739 -36662.5145 311.2478 -155.2163 -128.1643 349574.0889 -7.7760 -7.4747 LDB: ============= START OF LOAD BALANCING ============== 89952.1 LDB: ============== END OF LOAD BALANCING =============== 89952.1 LDB: =============== DONE WITH MIGRATION ================ 89952.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89952.5 LDB: Largest compute 454 load 0.045509 is 13.9% of average load 0.327762 LDB: Average compute 0.011221 is 3.4% of average load 0.327762 LDB: TIME 89952.5 LOAD: AVG 0.327762 MAX 0.350245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89952.5 LOAD: AVG 0.327762 MAX 0.350245 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89952.5 LOAD: AVG 0.327762 MAX 0.345397 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89952.5 LDB: =============== DONE WITH MIGRATION ================ 89952.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48388500 -101.813 -212.904 -171.163 -212.904 166.987 -8.58371 -171.163 -8.58371 219.903 GPRESSURE: 48388500 94.1641 -133.649 -47.0678 -160.168 202.309 -41.4232 -117.379 -33.2894 73.4963 PRESSAVG: 48388500 -17.2607 3.42681 -73.3428 3.42681 37.401 -2.62093 -73.3428 -2.62093 30.1344 GPRESSAVG: 48388500 -17.692 6.03807 -71.2751 2.8743 35.6218 -2.41123 -73.7108 -3.80765 28.6103 TIMING: 48388500 CPU: 89953.4, 0.00926262/step Wall: 89953.4, 0.00926262/step, 4.14631 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48388500 1958.6587 10430.5325 6917.8864 80.9005 -81473.6342 528.1883 0.0000 0.0000 24433.9732 -37123.4945 310.5101 -61557.4678 -36950.5424 311.4519 95.0257 123.3233 349949.3764 16.7582 15.5134 PRESSURE: 48389000 46.067 168.293 30.9686 168.293 137.614 -135.273 30.9686 -135.273 -3.60729 GPRESSURE: 48389000 185.989 113.196 -4.57688 -58.3736 22.9462 -91.7805 -97.2405 -192.49 45.4834 PRESSAVG: 48389000 -21.893 -51.7985 -16.4733 -51.7985 18.0613 -50.5565 -16.4733 -50.5565 14.1275 GPRESSAVG: 48389000 -21.3427 -51.2395 -16.2583 -51.6351 17.2378 -50.1475 -15.0184 -52.4883 14.5369 TIMING: 48389000 CPU: 89958, 0.00920543/step Wall: 89958, 0.00920543/step, 4.11943 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48389000 1882.5268 10586.3290 6873.6790 91.9569 -81444.4000 631.4919 0.0000 0.0000 24409.5955 -36968.8209 310.2003 -61378.4164 -36793.4175 309.9276 60.0246 84.8061 349088.0463 3.4319 3.4773 PRESSURE: 48389500 237.132 -106.169 162.911 -106.169 239.41 -349.616 162.911 -349.616 -97.5988 GPRESSURE: 48389500 155.32 -312.173 143.574 125.344 347.604 -367.462 -133.711 -301.853 -47.609 PRESSAVG: 48389500 40.5028 69.9808 -26.6112 69.9808 -17.5804 -11.6332 -26.6112 -11.6332 34.7165 GPRESSAVG: 48389500 40.4627 69.1214 -27.055 70.788 -17.8832 -11.2763 -27.7875 -10.2427 33.2762 TIMING: 48389500 CPU: 89962.6, 0.00920842/step Wall: 89962.6, 0.00920842/step, 4.11949 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48389500 1909.1404 10448.5470 6937.9676 102.6415 -81234.2768 697.7818 0.0000 0.0000 24385.6792 -36752.5193 309.8964 -61138.1985 -36578.6576 311.5306 126.3142 151.7714 350775.7372 19.2130 18.6186 LDB: ============= START OF LOAD BALANCING ============== 89966.9 LDB: ============== END OF LOAD BALANCING =============== 89966.9 LDB: =============== DONE WITH MIGRATION ================ 89966.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89967.3 LDB: Largest compute 454 load 0.041512 is 12.7% of average load 0.327644 LDB: Average compute 0.011206 is 3.4% of average load 0.327644 LDB: TIME 89967.3 LOAD: AVG 0.327644 MAX 0.350555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89967.3 LOAD: AVG 0.327644 MAX 0.350555 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89967.3 LOAD: AVG 0.327644 MAX 0.344757 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89967.3 LDB: =============== DONE WITH MIGRATION ================ 89967.3 Info: useSync: 1 useProxySync: 0 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 78.2405 204.216 141.071 204.216 -69.3069 11.3046 141.071 11.3046 387.459 GPRESSURE: 48390000 72.1913 249.522 -15.4316 135.936 -56.0472 95.8893 107.035 16.0318 459.986 PRESSAVG: 48390000 -50.2334 -6.84354 -66.2901 -6.84354 25.3575 -41.7324 -66.2901 -41.7324 20.6226 GPRESSAVG: 48390000 -50.2284 -5.40479 -67.9609 -6.98708 23.3374 -39.8467 -64.8233 -42.8451 20.9798 TIMING: 48390000 CPU: 89967.2, 0.00926957/step Wall: 89967.2, 0.00926957/step, 4.14556 hours remaining, 3950.851562 MB of memory 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 1906.3475 10539.8425 6916.6255 92.3565 -81523.9250 822.2175 0.0000 0.0000 24450.9115 -36795.6241 310.7254 -61246.5356 -36625.7574 311.8963 132.1308 158.7101 350318.8452 -1.4177 -1.9704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48390000 PRESSURE: 48390500 -139.442 -182.678 125.632 -182.678 394.956 19.3066 125.632 19.3066 -260.915 GPRESSURE: 48390500 -118.923 -261.642 198.233 -287.697 444.932 -94.0733 -37.2872 -160.519 -326.936 PRESSAVG: 48390500 4.83997 17.0083 13.7257 17.0083 25.6149 29.9989 13.7257 29.9989 14.4719 GPRESSAVG: 48390500 3.55784 15.7423 12.2023 16.9312 25.6906 30.8433 13.1428 30.3916 13.151 TIMING: 48390500 CPU: 89971.8, 0.00923723/step Wall: 89971.8, 0.00923723/step, 4.12981 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48390500 1931.4043 10401.1505 6947.1306 80.5878 -81717.5230 736.7214 0.0000 0.0000 24228.0183 -37392.5102 307.8928 -61620.5286 -37219.1669 310.1061 -1.8002 -0.3090 349470.0806 14.9756 14.1332 PRESSURE: 48391000 -364.176 -164.612 -94.0621 -164.612 -6.75195 -101.695 -94.0621 -101.695 150.755 GPRESSURE: 48391000 -466.22 -211.08 -41.9772 -204.647 124 14.6309 -229.989 -188.399 94.5597 PRESSAVG: 48391000 -33.4243 -18.5078 -68.4905 -18.5078 41.162 -6.42408 -68.4905 -6.42408 -19.9074 GPRESSAVG: 48391000 -33.4774 -19.098 -69.3511 -17.7768 40.1561 -5.84377 -69.2677 -5.60463 -18.6864 TIMING: 48391000 CPU: 89976.4, 0.00921376/step Wall: 89976.4, 0.00921376/step, 4.11804 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48391000 1885.0816 10386.5918 6884.8687 95.4835 -81844.5295 848.9817 0.0000 0.0000 24384.0834 -37359.4388 309.8761 -61743.5221 -37180.2041 308.5691 -73.3910 -82.5534 349699.6624 -4.0566 -4.0026 LDB: ============= START OF LOAD BALANCING ============== 89981.7 LDB: ============== END OF LOAD BALANCING =============== 89981.7 LDB: =============== DONE WITH MIGRATION ================ 89981.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89982 LDB: Largest compute 732 load 0.043442 is 13.3% of average load 0.327772 LDB: Average compute 0.011217 is 3.4% of average load 0.327772 LDB: TIME 89982 LOAD: AVG 0.327772 MAX 0.360839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89982 LOAD: AVG 0.327772 MAX 0.360839 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89982 LOAD: AVG 0.327772 MAX 0.345368 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89982.1 LDB: =============== DONE WITH MIGRATION ================ 89982.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48391500 345.736 -59.5008 5.03187 -59.5008 489.63 244.77 5.03187 244.77 287.417 GPRESSURE: 48391500 351.45 34.1998 14.0824 -52.7655 487.641 189.145 -66.0857 278.765 338.956 PRESSAVG: 48391500 30.4635 33.1649 67.3035 33.1649 -56.6521 2.90319 67.3035 2.90319 7.39014 GPRESSAVG: 48391500 30.8422 33.7338 66.7468 32.677 -56.0584 1.80233 65.3932 3.17512 6.71209 TIMING: 48391500 CPU: 89981.1, 0.0092409/step Wall: 89981.1, 0.0092409/step, 4.12889 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48391500 1862.0771 10344.9432 6894.9969 80.3083 -81685.0277 767.9950 0.0000 0.0000 24586.9708 -37147.7364 312.4544 -61734.7072 -36979.4633 309.6184 374.2608 392.6823 350243.0146 -6.2661 -6.1680 PRESSURE: 48392000 23.0616 -8.63678 192.445 -8.63678 284.907 -224.769 192.445 -224.769 339.126 GPRESSURE: 48392000 151.286 11.3758 313.357 24.6672 226.545 -153.472 146.766 -136.804 319.656 PRESSAVG: 48392000 -13.5767 4.75073 -61.6842 4.75073 -12.5131 0.278169 -61.6842 0.278169 -3.19047 GPRESSAVG: 48392000 -13.8322 3.54922 -59.0597 4.26192 -11.4986 0.491341 -59.675 -0.786372 -3.10756 TIMING: 48392000 CPU: 89985.7, 0.00918911/step Wall: 89985.7, 0.00918911/step, 4.10447 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48392000 1901.8630 10517.1745 6867.1267 91.4320 -81651.8487 680.9657 0.0000 0.0000 24395.6659 -37197.6209 310.0233 -61593.2868 -37017.1982 310.6637 215.6981 232.4957 350424.7002 -9.7601 -9.4794 PRESSURE: 48392500 550.003 -39.6689 284.585 -39.6689 -77.3739 -393.758 284.585 -393.758 492.155 GPRESSURE: 48392500 434.798 -54.5539 88.7128 -4.35367 -84.5677 -252.632 154.312 -323.244 630.474 PRESSAVG: 48392500 34.2875 34.7266 0.202431 34.7266 -15.9809 -22.6321 0.202431 -22.6321 -10.5538 GPRESSAVG: 48392500 34.4157 33.9577 -1.80852 34.6722 -18.6678 -23.7245 1.14967 -21.259 -10.4433 TIMING: 48392500 CPU: 89990.2, 0.0091676/step Wall: 89990.2, 0.0091676/step, 4.09359 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48392500 1928.1488 10475.4714 6856.7172 88.5100 -81775.8758 973.7304 0.0000 0.0000 24427.7943 -37025.5035 310.4316 -61453.2979 -36862.8892 310.3708 321.5946 326.9013 352672.6927 2.5843 1.7682 LDB: ============= START OF LOAD BALANCING ============== 89996.4 LDB: ============== END OF LOAD BALANCING =============== 89996.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89996.4 LDB: ============= START OF LOAD BALANCING ============== 89996.7 LDB: Largest compute 1576 load 0.041885 is 12.8% of average load 0.328414 LDB: Average compute 0.011248 is 3.4% of average load 0.328414 LDB: TIME 89996.7 LOAD: AVG 0.328414 MAX 0.350814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 89996.7 LOAD: AVG 0.328414 MAX 0.350814 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 89996.7 LOAD: AVG 0.328414 MAX 0.345968 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 89996.8 LDB: =============== DONE WITH MIGRATION ================ 89996.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48393000 274.531 36.8045 -213.639 36.8045 443.849 315.056 -213.639 315.056 89.0486 GPRESSURE: 48393000 234.296 54.801 -170.89 -62.2994 395.598 473.781 -212.572 333.78 243.863 PRESSAVG: 48393000 48.3787 -54.5844 -15.262 -54.5844 -35.5123 7.09986 -15.262 7.09986 22.8221 GPRESSAVG: 48393000 47.4477 -53.3805 -15.7067 -54.2497 -35.1987 6.98948 -14.7928 7.74727 22.0787 TIMING: 48393000 CPU: 89994.9, 0.00921296/step Wall: 89994.9, 0.00921296/step, 4.11256 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48393000 1978.4523 10464.6708 6919.2693 98.5220 -81465.0576 683.0189 0.0000 0.0000 24520.6350 -36800.4892 311.6114 -61321.1243 -36620.1985 311.9024 269.1429 291.2524 349265.2283 11.8962 11.4426 PRESSURE: 48393500 185.177 -274.966 43.3922 -274.966 303.435 59.434 43.3922 59.434 131.281 GPRESSURE: 48393500 252.868 -322.423 71.4068 -333.984 246.736 47.4973 -157.699 105.534 200.618 PRESSAVG: 48393500 6.22826 -24.7153 -64.325 -24.7153 -38.1096 32.9606 -64.325 32.9606 37.8684 GPRESSAVG: 48393500 6.2965 -23.8388 -64.5785 -23.7553 -37.6905 32.095 -64.6699 31.1259 38.1296 TIMING: 48393500 CPU: 89999.5, 0.00920719/step Wall: 89999.5, 0.00920719/step, 4.10871 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48393500 1948.4642 10467.1941 6881.2010 93.6011 -81549.4474 728.7436 0.0000 0.0000 24409.5296 -37020.7138 310.1995 -61430.2435 -36844.1967 310.8960 206.6310 233.4076 349981.5579 1.9957 2.2452 PRESSURE: 48394000 -302.183 155.343 -87.7537 155.343 -236.254 132.963 -87.7537 132.963 303.394 GPRESSURE: 48394000 -138.817 261.267 -108.91 44.411 -177.431 109.774 -122.475 -25.8173 147.888 PRESSAVG: 48394000 40.4343 -4.17433 -93.5252 -4.17433 -8.6183 -105.18 -93.5252 -105.18 3.38212 GPRESSAVG: 48394000 40.7969 -4.08021 -94.7143 -4.07658 -7.83745 -105.461 -93.0417 -102.622 5.5411 TIMING: 48394000 CPU: 90004.1, 0.00919914/step Wall: 90004.1, 0.00919914/step, 4.10384 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48394000 1938.0833 10464.6353 6817.4564 91.0924 -81711.7979 760.1193 0.0000 0.0000 24344.4208 -37295.9906 309.3721 -61640.4113 -37130.1043 310.4031 -78.3474 -56.1200 350484.8890 11.7327 12.8335 PRESSURE: 48394500 -402.656 -7.24718 -202.054 -7.24718 444.087 -40.5547 -202.054 -40.5547 -21.3308 GPRESSURE: 48394500 -390.271 91.224 -228.58 191.626 336.298 24.7865 -164.549 58.5081 103.562 PRESSAVG: 48394500 -17.2883 19.1993 -75.2306 19.1993 23.0816 -32.4811 -75.2306 -32.4811 -15.4135 GPRESSAVG: 48394500 -18.0816 17.0538 -75.9752 21.958 21.5927 -29.8105 -75.1313 -33.1736 -14.5223 TIMING: 48394500 CPU: 90008.7, 0.00925753/step Wall: 90008.7, 0.00925753/step, 4.1286 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48394500 1920.5574 10410.1964 6854.1710 98.6943 -81998.0816 835.2053 0.0000 0.0000 24503.5134 -37375.7439 311.3938 -61879.2573 -37199.2485 309.5269 6.6999 16.5295 351117.4550 -3.2068 -3.6704 LDB: ============= START OF LOAD BALANCING ============== 90011.1 LDB: ============== END OF LOAD BALANCING =============== 90011.1 LDB: =============== DONE WITH MIGRATION ================ 90011.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90011.5 LDB: Largest compute 454 load 0.043997 is 13.5% of average load 0.326992 LDB: Average compute 0.011202 is 3.4% of average load 0.326992 LDB: TIME 90011.5 LOAD: AVG 0.326992 MAX 0.35077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90011.5 LOAD: AVG 0.326992 MAX 0.35077 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90011.5 LOAD: AVG 0.326992 MAX 0.344429 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90011.5 LDB: =============== DONE WITH MIGRATION ================ 90011.5 Info: useSync: 1 useProxySync: 0 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 398.406 -379.056 378.357 -379.056 -330.558 -2.94544 378.357 -2.94544 -55.5766 GPRESSURE: 48395000 421.612 -297.659 346.031 -580.754 -291.74 0.561567 359.998 48.3758 -76.7514 PRESSAVG: 48395000 5.65679 34.6451 -43.4988 34.6451 14.3081 27.7933 -43.4988 27.7933 -10.1841 GPRESSAVG: 48395000 3.72078 36.2211 -43.1815 35.2228 13.8597 26.7735 -44.3751 25.2821 -8.27867 TIMING: 48395000 CPU: 90013.3, 0.00923474/step Wall: 90013.3, 0.00923474/step, 4.11715 hours remaining, 3950.851562 MB of memory 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 1974.6651 10451.0011 6869.7720 90.4561 -81583.7395 758.7198 0.0000 0.0000 24140.5073 -37298.6182 306.7807 -61439.1255 -37129.1584 309.1490 4.0905 17.7071 350749.3831 3.2603 3.1006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48395000 PRESSURE: 48395500 497.777 -356.627 82.3037 -356.627 28.7579 29.156 82.3037 29.156 -84.855 GPRESSURE: 48395500 419.17 -405.465 122.937 -400.582 208.496 11.6171 -3.48245 -102.68 -150.864 PRESSAVG: 48395500 97.0199 -13.7852 -22.0639 -13.7852 -66.537 -0.497159 -22.0639 -0.497159 -1.72595 GPRESSAVG: 48395500 100.172 -12.8778 -21.8552 -13.4029 -66.2766 1.88381 -21.4405 -0.800425 -2.68624 TIMING: 48395500 CPU: 90017.9, 0.00923631/step Wall: 90017.9, 0.00923631/step, 4.11657 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48395500 1915.3735 10400.4984 6889.7606 81.3551 -81509.6185 721.6441 0.0000 0.0000 24553.8933 -36947.0935 312.0341 -61500.9868 -36771.0232 309.4321 147.2267 158.9339 350508.5590 9.5856 10.4032 PRESSURE: 48396000 -401.89 -207.301 -166.265 -207.301 -504.755 -135.592 -166.265 -135.592 -468.609 GPRESSURE: 48396000 -540.949 -260.03 -156.897 -176.27 -293.362 -71.5866 -38.6826 -42.2069 -442.204 PRESSAVG: 48396000 4.44214 36.3666 7.11117 36.3666 -5.56386 26.3401 7.11117 26.3401 8.46235 GPRESSAVG: 48396000 4.8568 36.5996 8.9461 35.6742 -6.06427 27.4258 7.32199 26.0691 9.64356 TIMING: 48396000 CPU: 90022.5, 0.00924788/step Wall: 90022.5, 0.00924788/step, 4.12044 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48396000 1934.6815 10413.6621 6885.1577 82.8465 -81253.3484 543.6700 0.0000 0.0000 24377.1402 -37016.1904 309.7879 -61393.3306 -36836.4594 309.5561 -458.4181 -425.5050 350697.3438 2.4469 2.8120 LDB: ============= START OF LOAD BALANCING ============== 90025.9 LDB: ============== END OF LOAD BALANCING =============== 90025.9 LDB: =============== DONE WITH MIGRATION ================ 90025.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90026.3 LDB: Largest compute 458 load 0.042025 is 12.8% of average load 0.327823 LDB: Average compute 0.011208 is 3.4% of average load 0.327823 LDB: TIME 90026.3 LOAD: AVG 0.327823 MAX 0.350103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90026.3 LOAD: AVG 0.327823 MAX 0.350103 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90026.3 LOAD: AVG 0.327823 MAX 0.345244 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90026.3 LDB: =============== DONE WITH MIGRATION ================ 90026.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48396500 -226.438 122.185 -76.3436 122.185 -44.6775 -617.193 -76.3436 -617.193 -96.3797 GPRESSURE: 48396500 -303.046 139.388 -159.74 70.8966 -26.3459 -666.542 16.3036 -513.679 37.3366 PRESSAVG: 48396500 -16.184 44.391 -56.7609 44.391 60.5448 -17.7683 -56.7609 -17.7683 27.951 GPRESSAVG: 48396500 -12.996 44.0963 -57.1151 46.2018 60.2963 -18.4367 -55.8442 -16.9973 27.6229 TIMING: 48396500 CPU: 90027.2, 0.009216/step Wall: 90027.2, 0.009216/step, 4.10496 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48396500 1928.3545 10384.8532 6813.2541 95.3776 -81554.5560 734.8870 0.0000 0.0000 24366.2590 -37231.5706 309.6496 -61597.8296 -37054.1458 309.9443 -122.4985 -97.3518 350600.0595 24.1039 24.9744 PRESSURE: 48397000 -315.489 -65.5698 116.853 -65.5698 -132.488 27.3685 116.853 27.3685 160.402 GPRESSURE: 48397000 -275.888 -161.905 194.237 2.69134 -131.666 205.159 260.977 -103.42 182.842 PRESSAVG: 48397000 5.11949 -16.323 -6.46448 -16.323 -22.6928 14.4836 -6.46448 14.4836 -13.1417 GPRESSAVG: 48397000 4.27463 -17.0928 -5.24546 -16.699 -22.4417 14.5381 -6.9301 14.8656 -13.749 TIMING: 48397000 CPU: 90031.7, 0.00919358/step Wall: 90031.7, 0.00919358/step, 4.0937 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48397000 1920.2309 10353.1839 6901.1216 79.0066 -81650.2780 822.2781 0.0000 0.0000 24542.7164 -37031.7406 311.8920 -61574.4569 -36848.6316 309.6432 -95.8581 -74.9038 350849.0010 -10.2383 -10.6387 PRESSURE: 48397500 364.02 -95.0135 -175.499 -95.0135 70.1431 250.359 -175.499 250.359 -271.931 GPRESSURE: 48397500 385.059 -38.4013 -111.817 -51.5807 76.1335 402.889 -250.96 208.511 -275.777 PRESSAVG: 48397500 -40.458 20.8622 -18.5219 20.8622 14.8834 -32.5605 -18.5219 -32.5605 22.3152 GPRESSAVG: 48397500 -41.3341 22.8891 -19.0505 18.7117 14.3369 -32.9 -16.8067 -30.625 22.3352 TIMING: 48397500 CPU: 90036.4, 0.00922407/step Wall: 90036.4, 0.00922407/step, 4.10599 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48397500 1924.5919 10570.2989 6848.6098 89.2201 -81633.7701 702.3564 0.0000 0.0000 24370.5118 -37128.1812 309.7036 -61498.6931 -36950.7132 311.0775 54.0775 61.8049 350376.2814 -1.0865 -1.5540 LDB: ============= START OF LOAD BALANCING ============== 90040.7 LDB: ============== END OF LOAD BALANCING =============== 90040.7 LDB: =============== DONE WITH MIGRATION ================ 90040.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90041 LDB: Largest compute 3084 load 0.043187 is 13.2% of average load 0.327651 LDB: Average compute 0.011230 is 3.4% of average load 0.327651 LDB: TIME 90041 LOAD: AVG 0.327651 MAX 0.355156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90041 LOAD: AVG 0.327651 MAX 0.355156 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90041 LOAD: AVG 0.327651 MAX 0.345312 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90041 LDB: =============== DONE WITH MIGRATION ================ 90041 Info: useSync: 1 useProxySync: 0 PRESSURE: 48398000 -172.255 140.998 -25.8761 140.998 173.957 -80.271 -25.8761 -80.271 -247.254 GPRESSURE: 48398000 -88.7513 38.0918 -81.2298 65.8278 105.725 9.94967 46.3059 -243.11 -214.777 PRESSAVG: 48398000 3.46335 37.5897 -8.3938 37.5897 12.5499 12.933 -8.3938 12.933 26.368 GPRESSAVG: 48398000 5.23928 35.8778 -8.08859 38.6023 11.0327 14.3729 -9.95291 13.7632 26.0801 TIMING: 48398000 CPU: 90041, 0.009221/step Wall: 90041, 0.009221/step, 4.10335 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48398000 1921.3423 10375.4084 6846.0642 89.9794 -81626.2190 832.8130 0.0000 0.0000 24551.3843 -37009.2274 312.0022 -61560.6118 -36833.2428 311.2675 -81.8507 -65.9345 350674.4794 14.1271 14.1174 PRESSURE: 48398500 100.685 219.012 92.8371 219.012 5.38178 -10.9743 92.8371 -10.9743 -423.834 GPRESSURE: 48398500 2.12215 254.6 125.162 180.166 194.061 -73.3059 139.997 26.939 -424.122 PRESSAVG: 48398500 5.66935 -19.4688 -35.1373 -19.4688 38.1024 11.207 -35.1373 11.207 17.6891 GPRESSAVG: 48398500 5.84189 -19.2231 -33.704 -18.7159 40.2608 10.9061 -32.2468 10.6106 16.8067 TIMING: 48398500 CPU: 90045.6, 0.00921227/step Wall: 90045.6, 0.00921227/step, 4.09818 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48398500 1890.1689 10404.9359 6893.6132 85.8609 -81451.4513 570.4999 0.0000 0.0000 24470.0715 -37136.3010 310.9689 -61606.3725 -36950.3905 310.4196 -105.9225 -75.9796 348970.2829 20.4869 20.9698 PRESSURE: 48399000 25.2884 -252.373 -274.799 -252.373 289.866 -78.3134 -274.799 -78.3134 -189.433 GPRESSURE: 48399000 22.2234 -147.463 -83.8528 -342.279 256.256 -212.072 -407.044 51.03 -155.708 PRESSAVG: 48399000 26.9807 -12.7551 -37.7943 -12.7551 51.5959 19.9834 -37.7943 19.9834 0.287462 GPRESSAVG: 48399000 26.423 -12.1269 -37.7128 -13.1463 50.4092 18.2048 -36.7321 19.9672 1.66858 TIMING: 48399000 CPU: 90050.2, 0.00923258/step Wall: 90050.2, 0.00923258/step, 4.10593 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48399000 1901.3300 10358.0932 6873.0453 95.0645 -81658.9950 651.3447 0.0000 0.0000 24219.8950 -37560.2223 307.7896 -61780.1172 -37380.7921 309.6365 41.9071 40.9239 349923.7126 26.2880 26.1669 LDB: ============= START OF LOAD BALANCING ============== 90055.4 LDB: ============== END OF LOAD BALANCING =============== 90055.4 LDB: =============== DONE WITH MIGRATION ================ 90055.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90055.8 LDB: Largest compute 3083 load 0.043642 is 13.3% of average load 0.328518 LDB: Average compute 0.011273 is 3.4% of average load 0.328518 LDB: TIME 90055.8 LOAD: AVG 0.328518 MAX 0.365059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90055.8 LOAD: AVG 0.328518 MAX 0.365059 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90055.8 LOAD: AVG 0.328518 MAX 0.345187 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90055.8 LDB: =============== DONE WITH MIGRATION ================ 90055.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48399500 137.732 -118.08 -28.3714 -118.08 862.568 259.425 -28.3714 259.425 107.553 GPRESSURE: 48399500 137.59 -139.158 5.98503 32.3333 745.667 175.243 -46.8935 372.443 297.723 PRESSAVG: 48399500 -27.2631 -4.27166 -43.8285 -4.27166 44.8431 44.6 -43.8285 44.6 22.4853 GPRESSAVG: 48399500 -28.2067 -3.67895 -44.0177 -0.136066 46.0402 43.6171 -44.1388 45.1904 21.1716 TIMING: 48399500 CPU: 90054.8, 0.00924975/step Wall: 90054.8, 0.00924975/step, 4.11229 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48399500 1835.7875 10422.3132 6876.9525 93.2786 -81827.9217 923.4988 0.0000 0.0000 24245.7392 -37430.3519 308.1180 -61676.0911 -37247.5349 307.5712 369.2844 393.6597 350374.5202 13.3551 13.0017 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 60.2262 48.385 -144.316 48.385 125.891 -46.2279 -144.316 -46.2279 -280.354 GPRESSURE: 48400000 -51.7179 76.4926 -152.396 100.356 207.206 -225.468 -208.837 13.9014 -190.628 PRESSAVG: 48400000 -18.5266 13.6475 13.8209 13.6475 37.4584 -81.7916 13.8209 -81.7916 -9.07071 GPRESSAVG: 48400000 -17.6226 15.7186 13.4072 14.6869 36.7804 -80.073 13.2697 -83.8254 -6.17801 TIMING: 48400000 CPU: 90059.4, 0.00926205/step Wall: 90059.4, 0.00926205/step, 4.11647 hours remaining, 3950.851562 MB of memory 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 1869.1572 10440.5961 6883.0108 98.8972 -81397.6516 686.7094 0.0000 0.0000 24194.3023 -37224.9786 307.4643 -61419.2809 -37056.4949 309.1400 -31.4125 -11.7134 350781.0179 3.2870 4.3266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48400000 PRESSURE: 48400500 -511.719 -279.185 230.259 -279.185 -88.3699 161.578 230.259 161.578 -103.813 GPRESSURE: 48400500 -280.754 -305.965 218.364 -321.615 -116.678 228.673 86.5904 -70.0811 -161.496 PRESSAVG: 48400500 -4.86741 24.9763 0.504344 24.9763 12.0117 -15.5216 0.504344 -15.5216 -2.83075 GPRESSAVG: 48400500 -6.22657 24.8086 1.51906 22.9822 11.5998 -14.6958 0.810696 -15.6169 -2.11891 TIMING: 48400500 CPU: 90064.1, 0.00928191/step Wall: 90064.1, 0.00928191/step, 4.124 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48400500 1969.1794 10373.7653 6812.3958 83.1607 -81610.6868 642.6238 0.0000 0.0000 24200.2428 -37529.3190 307.5398 -61729.5618 -37345.2221 308.4116 -234.6339 -186.3091 349630.9102 1.4378 1.0848 LDB: ============= START OF LOAD BALANCING ============== 90070.2 LDB: ============== END OF LOAD BALANCING =============== 90070.2 LDB: =============== DONE WITH MIGRATION ================ 90070.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90070.6 LDB: Largest compute 3084 load 0.042774 is 13.1% of average load 0.326968 LDB: Average compute 0.011159 is 3.4% of average load 0.326968 LDB: TIME 90070.6 LOAD: AVG 0.326968 MAX 0.358779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90070.6 LOAD: AVG 0.326968 MAX 0.358779 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90070.6 LOAD: AVG 0.326968 MAX 0.344025 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90070.6 LDB: =============== DONE WITH MIGRATION ================ 90070.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48401000 19.9437 -194.859 267.459 -194.859 615.32 209.944 267.459 209.944 -65.2739 GPRESSURE: 48401000 189.203 -230.883 351.965 -114.499 447.061 237.055 210.965 84.7519 36.7608 PRESSAVG: 48401000 -0.510524 15.8422 -10.4786 15.8422 13.9545 -40.7903 -10.4786 -40.7903 -12.4542 GPRESSAVG: 48401000 -1.22246 15.2968 -10.4062 19.4791 15.4922 -41.1985 -12.4128 -39.7576 -12.1841 TIMING: 48401000 CPU: 90068.7, 0.00925283/step Wall: 90068.7, 0.00925283/step, 4.1098 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48401000 1937.4541 10514.7793 6825.8421 104.3827 -81524.9893 823.5011 0.0000 0.0000 24490.4199 -36828.6101 311.2274 -61319.0300 -36653.8526 309.8985 189.9967 224.3416 352340.5387 0.3299 0.6952 PRESSURE: 48401500 507.558 248.69 -12.8447 248.69 255.127 26.1978 -12.8447 26.1978 -123.21 GPRESSURE: 48401500 362.022 275.525 4.17264 291.32 350.39 78.791 -158.351 -24.3106 -21.1566 PRESSAVG: 48401500 17.2886 -34.3 0.323404 -34.3 -31.4918 -13.0993 0.323404 -13.0993 -2.32307 GPRESSAVG: 48401500 16.9592 -32.274 -1.58503 -34.7913 -30.4676 -12.7994 0.603389 -11.916 -2.36664 TIMING: 48401500 CPU: 90073.3, 0.0092113/step Wall: 90073.3, 0.0092113/step, 4.09007 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48401500 1968.9870 10512.7987 6866.1361 85.6806 -81771.2367 917.6710 0.0000 0.0000 24578.3703 -36841.5929 312.3451 -61419.9633 -36664.1389 311.0083 213.1587 230.4184 350265.8612 -5.5088 -5.2917 PRESSURE: 48402000 60.2839 533.759 -63.355 533.759 -71.244 -111.003 -63.355 -111.003 -218.428 GPRESSURE: 48402000 74.0009 571.589 -17.3883 569.273 -176.372 25.524 169.496 -61.3605 -70.1108 PRESSAVG: 48402000 76.9167 41.5712 -42.0435 41.5712 -7.76021 -48.9107 -42.0435 -48.9107 9.40695 GPRESSAVG: 48402000 78.0086 39.8462 -41.9877 41.589 -7.75434 -48.8949 -41.1346 -46.7505 10.4058 TIMING: 48402000 CPU: 90077.9, 0.00921356/step Wall: 90077.9, 0.00921356/step, 4.0898 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48402000 1855.7887 10468.2886 6878.1452 101.3787 -81523.8845 669.9738 0.0000 0.0000 24378.7685 -37171.5409 309.8086 -61550.3094 -36992.4698 310.8080 -76.4626 -57.4941 349458.2655 26.1878 26.8867 PRESSURE: 48402500 -130.647 -26.6084 107.718 -26.6084 226.115 188.362 107.718 188.362 -171.962 GPRESSURE: 48402500 -126.716 15.3792 -103.133 -129.416 297.414 128.576 110.63 -146.048 -169.066 PRESSAVG: 48402500 30.1282 51.6767 15.0563 51.6767 20.5565 2.3302 15.0563 2.3302 -10.5383 GPRESSAVG: 48402500 29.2176 52.6213 16.2237 49.1336 21.5948 4.43069 13.8229 1.57752 -11.9214 TIMING: 48402500 CPU: 90082.6, 0.00932626/step Wall: 90082.6, 0.00932625/step, 4.13853 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48402500 1946.1033 10402.8081 6837.1350 95.7799 -81548.6533 653.0300 0.0000 0.0000 24469.2936 -37144.5033 310.9590 -61613.7969 -36968.2036 310.9397 -25.4978 0.5441 350171.5710 13.3821 12.9637 LDB: ============= START OF LOAD BALANCING ============== 90085.1 LDB: ============== END OF LOAD BALANCING =============== 90085.1 LDB: =============== DONE WITH MIGRATION ================ 90085.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90085.4 LDB: Largest compute 732 load 0.042565 is 13.0% of average load 0.327652 LDB: Average compute 0.011223 is 3.4% of average load 0.327652 LDB: TIME 90085.4 LOAD: AVG 0.327652 MAX 0.356078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90085.4 LOAD: AVG 0.327652 MAX 0.356078 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90085.4 LOAD: AVG 0.327652 MAX 0.345426 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90085.4 LDB: =============== DONE WITH MIGRATION ================ 90085.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48403000 -38.4252 306.155 83.2983 306.155 -122.155 -184.743 83.2983 -184.743 -36.0389 GPRESSURE: 48403000 -93.9652 356.118 78.1653 219.948 -69.9094 -96.4341 -12.9023 -139.224 53.9062 PRESSAVG: 48403000 -40.1412 -35.2178 -41.8658 -35.2178 47.8102 44.285 -41.8658 44.285 25.3135 GPRESSAVG: 48403000 -39.8546 -33.8789 -41.4987 -34.3679 47.2751 44.404 -40.1839 44.9829 26.2108 TIMING: 48403000 CPU: 90087.2, 0.00930355/step Wall: 90087.2, 0.00930355/step, 4.12716 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48403000 1927.8510 10362.0032 6848.2125 87.1830 -81461.9647 548.3842 0.0000 0.0000 24415.3632 -37272.9676 310.2736 -61688.3309 -37095.4431 310.5017 -65.5398 -36.6561 350841.6407 10.9942 11.2104 PRESSURE: 48403500 468.049 -135.184 -225.61 -135.184 -28.5955 154.806 -225.61 154.806 -37.3604 GPRESSURE: 48403500 413.689 -176.527 -72.9787 -262.277 125.124 169.598 -109.706 155.787 -53.2611 PRESSAVG: 48403500 -1.16401 -18.5415 -41.133 -18.5415 24.7206 18.7646 -41.133 18.7646 7.19053 GPRESSAVG: 48403500 -0.20985 -16.0162 -41.5055 -15.7316 25.9939 18.7099 -39.9641 18.9566 8.26766 TIMING: 48403500 CPU: 90091.9, 0.00921538/step Wall: 90091.9, 0.00921538/step, 4.08677 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48403500 1876.5283 10407.9610 6891.5769 99.4959 -81307.9840 628.3031 0.0000 0.0000 24298.0073 -37106.1115 308.7822 -61404.1188 -36926.3009 309.0538 134.0310 161.8508 350974.7436 10.2490 11.3506 PRESSURE: 48404000 -114.918 -113.154 -224.893 -113.154 -725.266 210.87 -224.893 210.87 -547.618 GPRESSURE: 48404000 -112.013 -256.531 -196.307 -268.895 -639.057 319.164 -156.02 300.732 -590.962 PRESSAVG: 48404000 4.87675 6.95209 -70.6145 6.95209 -6.26004 5.87049 -70.6145 5.87049 -2.77605 GPRESSAVG: 48404000 6.89928 6.65821 -71.9154 7.27275 -6.63502 5.10295 -69.887 5.06761 -1.84664 TIMING: 48404000 CPU: 90096.4, 0.00918752/step Wall: 90096.4, 0.00918752/step, 4.07314 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48404000 1962.5456 10421.3939 6914.0729 94.7109 -80909.0509 369.4027 0.0000 0.0000 24376.5275 -36770.3973 309.7801 -61146.9249 -36583.8667 311.3783 -462.6009 -447.3439 351032.8873 -1.3864 -0.5275 LDB: ============= START OF LOAD BALANCING ============== 90099.8 LDB: ============== END OF LOAD BALANCING =============== 90099.8 LDB: =============== DONE WITH MIGRATION ================ 90099.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90100.2 LDB: Largest compute 1084 load 0.045421 is 13.9% of average load 0.327016 LDB: Average compute 0.011179 is 3.4% of average load 0.327016 LDB: TIME 90100.2 LOAD: AVG 0.327016 MAX 0.352592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90100.2 LOAD: AVG 0.327016 MAX 0.352592 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90100.2 LOAD: AVG 0.327016 MAX 0.344787 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90100.2 LDB: =============== DONE WITH MIGRATION ================ 90100.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48404500 -24.5226 -243.579 330.558 -243.579 -293.182 -177.419 330.558 -177.419 -407.165 GPRESSURE: 48404500 -65.806 -100.257 377.632 -146.79 -191.616 -91.234 323.489 -178.162 -412.049 PRESSAVG: 48404500 -42.6611 -9.02125 -2.9498 -9.02125 -18.6206 -24.327 -2.9498 -24.327 1.7633 GPRESSAVG: 48404500 -42.4457 -8.75305 -3.06108 -8.92217 -17.196 -23.8322 -3.67879 -25.4077 1.76847 TIMING: 48404500 CPU: 90101.1, 0.00922325/step Wall: 90101.1, 0.00922325/step, 4.08769 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48404500 1906.2434 10578.0299 6866.2935 95.3797 -81371.0019 490.7943 0.0000 0.0000 24436.9762 -36997.2850 310.5483 -61434.2612 -36827.5202 311.5265 -241.6232 -223.1570 349765.7226 -19.8395 -19.2911 WRITING COORDINATES TO DCD FILE AT STEP 48405000 WRITING COORDINATES TO RESTART FILE AT STEP 48405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48405000 130.147 -104.603 -30.5148 -104.603 472.695 89.1917 -30.5148 89.1917 -89.5023 GPRESSURE: 48405000 94.3106 -44.7576 -50.8486 -29.1285 431.786 35.2921 208.839 47.4236 -14.8955 PRESSAVG: 48405000 -55.8645 -2.03582 17.9586 -2.03582 -18.8051 -28.9809 17.9586 -28.9809 7.72671 GPRESSAVG: 48405000 -57.1521 -3.45619 17.4726 -0.515455 -17.6601 -28.5014 18.4492 -27.6298 5.14362 TIMING: 48405000 CPU: 90105.6, 0.00918583/step Wall: 90105.6, 0.00918583/step, 4.06983 hours remaining, 3950.851562 MB of memory 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 1884.8620 10424.2526 6842.1132 91.3430 -81366.5965 582.9203 0.0000 0.0000 24411.0334 -37130.0720 310.2186 -61541.1053 -36945.4894 309.6944 171.1129 170.4004 350449.2012 -22.3143 -23.2229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48405000 PRESSURE: 48405500 -114.323 38.8726 196.229 38.8726 -426.216 -352.126 196.229 -352.126 -648.463 GPRESSURE: 48405500 32.2915 -11.7576 150.043 -121.736 -398.237 -449.593 88.8191 -199.274 -767.591 PRESSAVG: 48405500 -12.3605 37.2872 27.0381 37.2872 3.25011 25.3963 27.0381 25.3963 15.7043 GPRESSAVG: 48405500 -12.5338 35.2171 26.9017 37.1369 3.62913 24.6746 27.0531 25.1015 16.6109 TIMING: 48405500 CPU: 90110.2, 0.00919602/step Wall: 90110.2, 0.00919602/step, 4.07307 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48405500 1961.3692 10399.6583 6856.7581 94.8151 -81533.4969 647.2036 0.0000 0.0000 24434.0651 -37139.6275 310.5113 -61573.6926 -36955.5285 310.0409 -396.3340 -377.8456 350656.7194 2.1979 2.5688 LDB: ============= START OF LOAD BALANCING ============== 90114.5 LDB: ============== END OF LOAD BALANCING =============== 90114.5 LDB: =============== DONE WITH MIGRATION ================ 90114.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90114.9 LDB: Largest compute 3084 load 0.044641 is 13.6% of average load 0.327806 LDB: Average compute 0.011223 is 3.4% of average load 0.327806 LDB: TIME 90114.9 LOAD: AVG 0.327806 MAX 0.357129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90114.9 LOAD: AVG 0.327806 MAX 0.357129 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90114.9 LOAD: AVG 0.327806 MAX 0.345621 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90114.9 LDB: =============== DONE WITH MIGRATION ================ 90114.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48406000 -225.916 -174.814 -260.561 -174.814 322.414 -44.4735 -260.561 -44.4735 149.812 GPRESSURE: 48406000 -220.262 -35.6138 -200.648 -168.717 407.509 -84.7706 -85.2717 147.962 146.616 PRESSAVG: 48406000 -35.612 -5.35147 -1.4949 -5.35147 1.6584 6.54299 -1.4949 6.54299 -3.81322 GPRESSAVG: 48406000 -35.1615 -3.51381 -0.518872 -7.29963 -0.138405 8.34424 -0.309655 6.95659 -5.39297 TIMING: 48406000 CPU: 90114.9, 0.00922635/step Wall: 90114.9, 0.00922635/step, 4.08522 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48406000 1966.0209 10380.3283 6870.0420 94.9542 -81462.5026 657.4922 0.0000 0.0000 24498.9781 -36994.6870 311.3362 -61493.6651 -36817.8296 309.7857 82.1034 111.2877 351534.5716 -12.5889 -13.5643 PRESSURE: 48406500 225.732 -103.715 -339.312 -103.715 79.2233 94.7066 -339.312 94.7066 29.4151 GPRESSURE: 48406500 312.344 -199.898 -510.86 -31.7625 116.841 102.111 -324.785 139.437 -65.929 PRESSAVG: 48406500 -43.6458 -66.1251 -30.8061 -66.1251 -27.3859 20.2187 -30.8061 20.2187 20.1968 GPRESSAVG: 48406500 -44.5844 -66.9681 -31.7572 -64.4303 -25.8291 20.5314 -30.9938 21.3266 18.8142 TIMING: 48406500 CPU: 90119.4, 0.00911768/step Wall: 90119.4, 0.00911768/step, 4.03584 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48406500 1916.7559 10453.8134 6909.0437 96.0743 -81622.9898 775.1924 0.0000 0.0000 24371.9360 -37100.1740 309.7217 -61472.1100 -36926.4338 309.3623 111.4567 121.0853 351347.8180 -16.9450 -17.1998 PRESSURE: 48407000 -379.9 303.606 -51.4166 303.606 -271.233 112.105 -51.4166 112.105 79.666 GPRESSURE: 48407000 -339.317 299.922 -63.9755 287.343 -357.134 52.3799 -20.6829 -4.28812 140.843 PRESSAVG: 48407000 -17.1662 -27.2828 16.6504 -27.2828 25.704 16.744 16.6504 16.744 -18.2979 GPRESSAVG: 48407000 -15.3901 -28.1925 18.6627 -28.7676 25.7362 15.5336 15.9541 16.5642 -18.7459 TIMING: 48407000 CPU: 90124, 0.00914184/step Wall: 90124, 0.00914184/step, 4.04526 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48407000 1892.2762 10365.1643 6901.1342 100.6452 -81307.8207 604.3352 0.0000 0.0000 24194.2190 -37250.0467 307.4633 -61444.2657 -37068.7409 309.9688 -190.4890 -185.2025 350812.3348 -3.2534 -2.8000 LDB: ============= START OF LOAD BALANCING ============== 90129.2 LDB: ============== END OF LOAD BALANCING =============== 90129.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90129.2 LDB: ============= START OF LOAD BALANCING ============== 90129.6 LDB: Largest compute 666 load 0.043504 is 13.3% of average load 0.327969 LDB: Average compute 0.011224 is 3.4% of average load 0.327969 LDB: TIME 90129.6 LOAD: AVG 0.327969 MAX 0.355323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90129.6 LOAD: AVG 0.327969 MAX 0.355323 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90129.6 LOAD: AVG 0.327969 MAX 0.345436 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90129.6 LDB: =============== DONE WITH MIGRATION ================ 90129.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48407500 -398.983 -87.5621 -83.1168 -87.5621 -261.1 -173.011 -83.1168 -173.011 -434.3 GPRESSURE: 48407500 -420.42 -179.434 -51.1945 -80.8622 -136.167 -74.3336 -206.808 -267.119 -438.771 PRESSAVG: 48407500 -35.4684 -1.13537 12.6319 -1.13537 6.8597 -21.7248 12.6319 -21.7248 2.39994 GPRESSAVG: 48407500 -34.4681 -0.287399 13.1406 0.411709 8.25927 -21.6964 11.6766 -23.0122 3.47269 TIMING: 48407500 CPU: 90128.6, 0.0091853/step Wall: 90128.6, 0.00918529/step, 4.06322 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48407500 1898.6614 10365.1051 6869.0988 80.9852 -81164.7037 399.5185 0.0000 0.0000 24417.6612 -37133.6735 310.3028 -61551.3347 -36950.9045 309.4366 -364.7943 -331.7858 351328.6524 -8.7363 -7.5787 PRESSURE: 48408000 349.138 -287.972 -55.8057 -287.972 413.526 -5.07422 -55.8057 -5.07422 -396.409 GPRESSURE: 48408000 338.465 -219.123 -159.171 -107.486 403.35 74.3467 -36.6868 81.4443 -339.677 PRESSAVG: 48408000 6.04386 -49.833 -54.5042 -49.833 -8.43546 -12.3385 -54.5042 -12.3385 11.0533 GPRESSAVG: 48408000 5.92489 -48.3756 -53.788 -49.6424 -9.13003 -11.5891 -55.7618 -12.5215 9.45926 TIMING: 48408000 CPU: 90133.2, 0.00917466/step Wall: 90133.2, 0.00917466/step, 4.05724 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48408000 1897.6137 10444.3621 6920.3679 77.0623 -81634.3940 699.1107 0.0000 0.0000 24403.4449 -37192.4324 310.1222 -61595.8773 -37011.4397 310.2241 122.0850 134.0462 349957.5878 2.8872 2.0847 PRESSURE: 48408500 -274.602 -288.862 -64.569 -288.862 -236.241 151.701 -64.569 151.701 71.1909 GPRESSURE: 48408500 -133.634 -387.867 -106.472 -265.99 -239.901 227.74 -229.694 70.1121 -27.6247 PRESSAVG: 48408500 -5.46215 -55.3645 -45.7504 -55.3645 -2.28952 1.31433 -45.7504 1.31433 -1.03271 GPRESSAVG: 48408500 -6.99903 -57.2092 -47.7507 -55.6248 -3.67478 -0.954873 -45.2638 3.17961 1.70428 TIMING: 48408500 CPU: 90137.8, 0.00919008/step Wall: 90137.8, 0.00919008/step, 4.06278 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48408500 1952.1498 10491.3457 6966.4058 88.9253 -81473.8157 597.8478 0.0000 0.0000 24332.3311 -37044.8103 309.2184 -61377.1414 -36875.7603 310.0795 -146.5507 -133.7198 349734.5260 -2.9281 -2.9898 LDB: ============= START OF LOAD BALANCING ============== 90143.9 LDB: ============== END OF LOAD BALANCING =============== 90143.9 LDB: =============== DONE WITH MIGRATION ================ 90143.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90144.3 LDB: Largest compute 3084 load 0.043208 is 13.2% of average load 0.327336 LDB: Average compute 0.011223 is 3.4% of average load 0.327336 LDB: TIME 90144.3 LOAD: AVG 0.327336 MAX 0.35348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90144.3 LOAD: AVG 0.327336 MAX 0.35348 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90144.3 LOAD: AVG 0.327336 MAX 0.344383 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90144.3 LDB: =============== DONE WITH MIGRATION ================ 90144.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48409000 -131.331 6.73227 477.254 6.73227 -251.653 59.4126 477.254 59.4126 84.8952 GPRESSURE: 48409000 -90.2622 26.2245 299.495 66.1596 -204.441 70.5106 306.101 -26.442 117.457 PRESSAVG: 48409000 -50.8629 -16.7689 19.0215 -16.7689 50.1095 54.705 19.0215 54.705 25.0822 GPRESSAVG: 48409000 -50.5853 -16.7914 19.0892 -16.1693 53.0188 55.6555 19.5791 53.4506 22.783 TIMING: 48409000 CPU: 90142.4, 0.00927457/step Wall: 90142.4, 0.00927457/step, 4.09885 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48409000 1935.4614 10491.0622 6877.1610 101.6697 -81587.5723 685.5180 0.0000 0.0000 24528.2778 -36968.4222 311.7085 -61496.6999 -36777.7433 310.6704 -99.3628 -59.0819 349842.9452 8.1096 8.4055 PRESSURE: 48409500 36.1672 -43.2557 50.55 -43.2557 76.2978 -210.17 50.55 -210.17 -75.8062 GPRESSURE: 48409500 35.0064 -242.793 -17.1169 78.2149 154.401 -145.123 37.1168 -20.9383 -49.2637 PRESSAVG: 48409500 -2.09743 -33.0393 80.1075 -33.0393 27.8995 53.5698 80.1075 53.5698 -12.2121 GPRESSAVG: 48409500 -4.63749 -30.9456 80.1662 -34.1041 28.6195 53.0966 79.4382 54.2722 -10.7395 TIMING: 48409500 CPU: 90147, 0.00918343/step Wall: 90147, 0.00918343/step, 4.05729 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48409500 1945.7776 10483.2653 6895.7956 96.0886 -81485.2234 627.8166 0.0000 0.0000 24264.1359 -37172.3438 308.3518 -61436.4797 -36998.3374 310.4024 12.2196 46.7146 349680.9424 4.5300 4.4142 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 430.924 -54.5563 -6.42576 -54.5563 -74.0927 279.578 -6.42576 279.578 136.528 GPRESSURE: 48410000 438.049 -70.2014 -9.81301 126.836 12.8516 360.23 -41.0784 252.09 120.113 PRESSAVG: 48410000 60.1956 14.3632 40.5235 14.3632 -51.4911 -4.31428 40.5235 -4.31428 1.62762 GPRESSAVG: 48410000 60.3219 12.7945 42.4385 15.1614 -53.59 -4.66445 40.3649 -5.25292 1.02596 TIMING: 48410000 CPU: 90151.6, 0.00922695/step Wall: 90151.6, 0.00922695/step, 4.07524 hours remaining, 3950.851562 MB of memory 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 1935.9289 10454.4024 6906.1762 92.1520 -81847.3411 723.5503 0.0000 0.0000 24430.3073 -37304.8239 310.4635 -61735.1312 -37132.2273 309.7580 164.4531 190.3380 348758.5358 3.4440 2.5860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48410000 PRESSURE: 48410500 502.592 61.4133 197.538 61.4133 -66.4623 -204.311 197.538 -204.311 42.3496 GPRESSURE: 48410500 394.03 -37.9023 280.887 161.559 -136.277 -227.195 -66.9885 -28.3742 208.408 PRESSAVG: 48410500 35.8959 -20.2277 13.0178 -20.2277 -53.522 50.267 13.0178 50.267 3.34155 GPRESSAVG: 48410500 33.2396 -19.5251 12.8386 -22.0065 -55.709 49.8561 12.7801 51.9865 4.14346 TIMING: 48410500 CPU: 90156.2, 0.00926487/step Wall: 90156.2, 0.00926487/step, 4.0907 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48410500 1914.6500 10410.1720 6881.3326 77.6273 -81779.6938 761.8043 0.0000 0.0000 24394.3961 -37339.7116 310.0072 -61734.1077 -37160.2550 308.7786 159.4931 155.3868 349457.8228 -4.7615 -6.1087 LDB: ============= START OF LOAD BALANCING ============== 90158.7 LDB: ============== END OF LOAD BALANCING =============== 90158.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90158.7 LDB: ============= START OF LOAD BALANCING ============== 90159.1 LDB: Largest compute 3083 load 0.045223 is 13.8% of average load 0.328478 LDB: Average compute 0.011234 is 3.4% of average load 0.328478 LDB: TIME 90159.1 LOAD: AVG 0.328478 MAX 0.351179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90159.1 LOAD: AVG 0.328478 MAX 0.351179 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90159.1 LOAD: AVG 0.328478 MAX 0.346081 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90159.1 LDB: =============== DONE WITH MIGRATION ================ 90159.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48411000 306.68 91.8433 -133.19 91.8433 -137.734 -411.53 -133.19 -411.53 183.463 GPRESSURE: 48411000 194.094 21.6003 -71.6689 22.5486 -10.0084 -409.634 -0.560426 -493.801 222.271 PRESSAVG: 48411000 18.5324 15.7948 40.1898 15.7948 -32.0858 25.6492 40.1898 25.6492 -0.873697 GPRESSAVG: 48411000 17.9006 14.045 42.5279 16.6896 -32.5507 26.4818 41.9609 26.4837 -1.77234 TIMING: 48411000 CPU: 90160.9, 0.00922033/step Wall: 90160.9, 0.00922033/step, 4.06975 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48411000 1875.3773 10433.2982 6907.1177 85.0817 -81510.7679 696.1574 0.0000 0.0000 24341.2679 -37172.4677 309.3320 -61513.7356 -36993.8560 308.7335 117.4697 135.4521 350434.7441 -4.8090 -5.4741 PRESSURE: 48411500 -697.766 -11.2744 60.5068 -11.2744 162.608 3.43367 60.5068 3.43367 -754.357 GPRESSURE: 48411500 -567.879 20.3869 190.167 -197.021 -34.6216 30.8892 24.4302 32.1795 -693.35 PRESSAVG: 48411500 -5.58528 -18.3333 29.3769 -18.3333 51.3371 22.8144 29.3769 22.8144 29.1694 GPRESSAVG: 48411500 -3.77075 -19.8201 29.7544 -17.5926 49.351 24.154 29.9544 21.6764 30.9778 TIMING: 48411500 CPU: 90165.4, 0.00918797/step Wall: 90165.4, 0.00918797/step, 4.05419 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48411500 1900.3195 10411.7227 6929.9500 86.6987 -81282.8580 452.3910 0.0000 0.0000 24385.9086 -37115.8675 309.8993 -61501.7761 -36939.7135 310.1707 -429.8386 -431.9501 350994.5709 24.9737 25.5194 PRESSURE: 48412000 283.522 36.5339 5.76555 36.5339 -21.0285 297.34 5.76555 297.34 646.785 GPRESSURE: 48412000 305.445 -105.393 8.50367 -149.423 67.6535 202.87 -121.495 162.719 594.441 PRESSAVG: 48412000 -44.1117 -35.275 -19.4788 -35.275 63.4854 24.2055 -19.4788 24.2055 33.5885 GPRESSAVG: 48412000 -44.2868 -33.2535 -19.8315 -35.8666 65.9836 23.7126 -20.7572 25.6507 34.7333 TIMING: 48412000 CPU: 90170.1, 0.00925005/step Wall: 90170.1, 0.00925005/step, 4.0803 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48412000 1910.4184 10275.3421 6945.9907 73.9856 -81959.4281 998.9419 0.0000 0.0000 24386.4847 -37368.2648 309.9066 -61754.7495 -37192.5293 309.5938 303.0930 322.5132 349888.7072 17.6541 18.8100 LDB: ============= START OF LOAD BALANCING ============== 90173.4 LDB: ============== END OF LOAD BALANCING =============== 90173.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90173.4 LDB: ============= START OF LOAD BALANCING ============== 90173.8 LDB: Largest compute 3084 load 0.045364 is 13.8% of average load 0.327806 LDB: Average compute 0.011237 is 3.4% of average load 0.327806 LDB: TIME 90173.8 LOAD: AVG 0.327806 MAX 0.353629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90173.8 LOAD: AVG 0.327806 MAX 0.353629 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90173.8 LOAD: AVG 0.327806 MAX 0.345467 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90173.8 LDB: =============== DONE WITH MIGRATION ================ 90173.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48412500 -3.87742 -143.894 291.267 -143.894 -251.521 93.2563 291.267 93.2563 -3.8372 GPRESSURE: 48412500 -83.7101 -136.726 446.92 -187.359 -199.472 -12.1398 358.986 -67.1468 49.539 PRESSAVG: 48412500 -13.6507 -45.9369 15.0078 -45.9369 -3.12891 -29.0492 15.0078 -29.0492 48.9441 GPRESSAVG: 48412500 -12.8626 -44.9164 16.5526 -44.7809 -3.60692 -28.2748 15.5492 -29.171 51.7177 TIMING: 48412500 CPU: 90174.7, 0.00917882/step Wall: 90174.7, 0.00917882/step, 4.0476 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48412500 1910.5213 10347.1787 6866.8838 94.9155 -81588.5560 578.8745 0.0000 0.0000 24448.7527 -37341.4294 310.6979 -61790.1821 -37157.0869 309.5835 -86.4119 -77.8810 350522.1173 10.7215 11.7494 PRESSURE: 48413000 157.172 -0.0602651 -252.072 -0.0602651 144.627 431.172 -252.072 431.172 -209.121 GPRESSURE: 48413000 135.885 188.366 -219.694 -26.1569 96.8831 427.943 -312.547 111.499 -37.1126 PRESSAVG: 48413000 0.943417 -10.6639 29.32 -10.6639 49.0682 -17.9038 29.32 -17.9038 30.4024 GPRESSAVG: 48413000 0.455466 -10.8564 28.7976 -9.22584 49.1787 -17.1831 32.2134 -18.1551 30.9768 TIMING: 48413000 CPU: 90179.2, 0.00918142/step Wall: 90179.2, 0.00918142/step, 4.04748 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48413000 1876.3324 10446.4071 6940.7534 82.7540 -81319.7596 522.1646 0.0000 0.0000 24208.2586 -37243.0895 307.6417 -61451.3481 -37070.8301 309.1672 30.8928 65.2183 350596.8944 26.8047 26.8703 PRESSURE: 48413500 -350.943 31.6903 -155.84 31.6903 -557.701 -191.726 -155.84 -191.726 -113.182 GPRESSURE: 48413500 -299.846 57.1086 -203.518 -69.7692 -423.559 -192.719 -17.6562 -97.0254 -220.931 PRESSAVG: 48413500 -15.8348 4.39472 62.0686 4.39472 62.0601 -71.8826 62.0686 -71.8826 -15.6826 GPRESSAVG: 48413500 -15.7789 5.70907 61.6525 4.71072 61.4364 -70.4147 58.7319 -72.0779 -16.3358 TIMING: 48413500 CPU: 90183.9, 0.00923186/step Wall: 90183.9, 0.00923186/step, 4.06843 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48413500 1956.9938 10458.4666 6923.9649 98.1795 -81268.4585 389.7640 0.0000 0.0000 24519.8428 -36921.2469 311.6014 -61441.0897 -36738.3020 309.5398 -340.6087 -314.7786 350098.2302 10.1809 9.7739 LDB: ============= START OF LOAD BALANCING ============== 90188.2 LDB: ============== END OF LOAD BALANCING =============== 90188.2 LDB: =============== DONE WITH MIGRATION ================ 90188.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90188.5 LDB: Largest compute 3084 load 0.044837 is 13.6% of average load 0.328786 LDB: Average compute 0.011251 is 3.4% of average load 0.328786 LDB: TIME 90188.5 LOAD: AVG 0.328786 MAX 0.357694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90188.5 LOAD: AVG 0.328786 MAX 0.357694 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90188.5 LOAD: AVG 0.328786 MAX 0.346355 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90188.6 LDB: =============== DONE WITH MIGRATION ================ 90188.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48414000 155.834 -111.475 -4.57611 -111.475 -488.057 63.1948 -4.57611 63.1948 -319.204 GPRESSURE: 48414000 17.7777 -114.687 23.4202 -121.266 -485.994 68.6472 109.272 -77.9816 -135.319 PRESSAVG: 48414000 34.8197 -46.0459 40.9821 -46.0459 -23.8034 -22.5785 40.9821 -22.5785 -10.9916 GPRESSAVG: 48414000 33.1678 -43.4953 41.4679 -45.9979 -22.9675 -22.0374 41.4808 -22.9321 -11.7414 TIMING: 48414000 CPU: 90188.5, 0.00925946/step Wall: 90188.5, 0.00925946/step, 4.07931 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48414000 1953.7291 10362.3141 6923.5679 82.3982 -81219.1667 562.9500 0.0000 0.0000 24428.5409 -36905.6665 310.4411 -61334.2075 -36723.0648 309.9398 -217.1426 -201.1785 349132.6209 0.0082 -0.5137 PRESSURE: 48414500 -240.537 -99.0017 -72.9283 -99.0017 -124.717 -28.6604 -72.9283 -28.6604 -32.9456 GPRESSURE: 48414500 -175.324 16.7578 -91.875 2.12839 -234.402 36.3607 -47.6273 0.813364 20.7742 PRESSAVG: 48414500 63.6333 -8.51345 -65.1237 -8.51345 13.0504 -58.6302 -65.1237 -58.6302 -0.932271 GPRESSAVG: 48414500 63.3494 -9.9787 -65.0845 -7.94732 12.522 -59.3427 -65.2215 -59.2571 -0.957073 TIMING: 48414500 CPU: 90193.1, 0.00928376/step Wall: 90193.1, 0.00928376/step, 4.08872 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48414500 1950.5626 10442.1402 6893.6123 88.8244 -81197.4200 464.7955 0.0000 0.0000 24385.3867 -36972.0983 309.8927 -61357.4850 -36798.5829 310.7810 -132.7330 -129.6504 350531.7303 25.2505 24.9715 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 -396.971 91.8037 192.359 91.8037 92.9438 126.1 192.359 126.1 353.869 GPRESSURE: 48415000 -395.674 -7.10615 96.7245 86.6809 130.596 7.82373 49.4461 163.424 383.446 PRESSAVG: 48415000 89.0629 -8.40392 -29.1563 -8.40392 -55.1598 -35.1073 -29.1563 -35.1073 -2.22813 GPRESSAVG: 48415000 89.6492 -7.26145 -28.7098 -11.2443 -54.1461 -36.0959 -29.802 -36.0685 -3.51649 TIMING: 48415000 CPU: 90197.8, 0.00923144/step Wall: 90197.8, 0.00923144/step, 4.0644 hours remaining, 3950.851562 MB of memory 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 1935.9235 10463.2737 6954.8530 93.2192 -81101.5945 506.2381 0.0000 0.0000 24386.8964 -36761.1907 309.9119 -61148.0871 -36593.5170 309.9818 16.6141 39.4559 349978.2037 10.5584 10.6622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48415000 LDB: ============= START OF LOAD BALANCING ============== 90203 LDB: ============== END OF LOAD BALANCING =============== 90203 LDB: =============== DONE WITH MIGRATION ================ 90203 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90203.4 LDB: Largest compute 3084 load 0.043079 is 13.1% of average load 0.327834 LDB: Average compute 0.011231 is 3.4% of average load 0.327834 LDB: TIME 90203.4 LOAD: AVG 0.327834 MAX 0.348357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90203.4 LOAD: AVG 0.327834 MAX 0.348357 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90203.4 LOAD: AVG 0.327834 MAX 0.345054 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90203.4 LDB: =============== DONE WITH MIGRATION ================ 90203.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48415500 -310.491 -250.797 66.6311 -250.797 -225.08 -370.57 66.6311 -370.57 -250.319 GPRESSURE: 48415500 -286.488 -253.783 86.8667 -132.703 -279.24 -474.775 -100.125 -329.197 -202.209 PRESSAVG: 48415500 5.17937 -6.37408 13.6293 -6.37408 -22.9005 -29.8188 13.6293 -29.8188 -1.43072 GPRESSAVG: 48415500 4.64524 -6.79201 15.1035 -5.16707 -22.8138 -29.774 15.3544 -29.857 -1.65548 TIMING: 48415500 CPU: 90202.4, 0.00923424/step Wall: 90202.4, 0.00923424/step, 4.06435 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48415500 1889.6659 10247.9062 6962.3596 81.7917 -80862.5923 322.9075 0.0000 0.0000 24402.7979 -36955.1635 310.1139 -61357.9614 -36765.4578 310.4856 -261.9635 -255.9789 351194.7873 -6.3840 -6.6080 PRESSURE: 48416000 16.4922 79.0719 128.595 79.0719 -27.1397 50.7868 128.595 50.7868 106.707 GPRESSURE: 48416000 192.409 73.401 51.7101 98.6534 -49.9127 73.8151 67.396 172.037 -38.2585 PRESSAVG: 48416000 -7.02584 -1.75251 -7.81175 -1.75251 1.42926 22.0427 -7.81175 22.0427 4.76985 GPRESSAVG: 48416000 -6.78791 -1.11953 -8.59312 0.766854 1.12666 22.5903 -8.11354 22.9753 4.66871 TIMING: 48416000 CPU: 90207, 0.00920929/step Wall: 90207, 0.00920929/step, 4.05209 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48416000 1949.1866 10409.2815 6884.1368 99.3391 -81503.5394 735.4228 0.0000 0.0000 24176.1924 -37249.9802 307.2342 -61426.1726 -37070.1295 309.1512 32.0199 34.7459 350456.3791 -0.2756 -0.3308 PRESSURE: 48416500 -40.9987 -96.6149 -67.7339 -96.6149 -165.036 59.3204 -67.7339 59.3204 60.3559 GPRESSURE: 48416500 -35.8242 -29.3998 35.4675 -63.2547 -132.027 -24.4929 34.1755 34.8076 19.6703 PRESSAVG: 48416500 26.1952 -60.4765 56.2433 -60.4765 -18.0102 -21.0975 56.2433 -21.0975 8.72431 GPRESSAVG: 48416500 26.141 -61.0067 58.2588 -62.0564 -17.9368 -20.9366 55.8548 -20.9632 7.18058 TIMING: 48416500 CPU: 90211.6, 0.00919517/step Wall: 90211.6, 0.00919517/step, 4.0446 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48416500 1854.0781 10638.4053 6957.7808 89.7493 -81394.4008 669.8938 0.0000 0.0000 24261.6595 -36922.8341 308.3203 -61184.4936 -36743.1290 310.3807 -48.5597 -49.3938 350999.7042 5.6364 5.1282 LDB: ============= START OF LOAD BALANCING ============== 90217.7 LDB: ============== END OF LOAD BALANCING =============== 90217.7 LDB: =============== DONE WITH MIGRATION ================ 90217.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90218.1 LDB: Largest compute 3083 load 0.043621 is 13.3% of average load 0.328004 LDB: Average compute 0.011206 is 3.4% of average load 0.328004 LDB: TIME 90218.1 LOAD: AVG 0.328004 MAX 0.358282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90218.1 LOAD: AVG 0.328004 MAX 0.358282 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90218.1 LOAD: AVG 0.328004 MAX 0.345834 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90218.1 LDB: =============== DONE WITH MIGRATION ================ 90218.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48417000 -129.595 224.787 -121.928 224.787 154.126 30.0268 -121.928 30.0268 99.6608 GPRESSURE: 48417000 -2.05776 333.689 -200.475 161.308 131.425 -49.6408 -19.0569 -6.19056 44.8273 PRESSAVG: 48417000 27.867 -18.8021 41.0771 -18.8021 5.35645 -42.7292 41.0771 -42.7292 -4.60602 GPRESSAVG: 48417000 28.1769 -18.787 38.668 -18.1992 3.41254 -41.1011 40.1087 -42.9177 -4.2914 TIMING: 48417000 CPU: 90216.2, 0.00917496/step Wall: 90216.2, 0.00917496/step, 4.03443 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48417000 1949.3967 10524.6712 6946.2332 85.1578 -81505.8087 725.5220 0.0000 0.0000 24592.9438 -36681.8840 312.5303 -61274.8277 -36501.1531 311.3592 41.3972 58.0647 351996.2094 9.5392 9.0994 PRESSURE: 48417500 191.174 -328.254 402.583 -328.254 838.707 286.919 402.583 286.919 298.704 GPRESSURE: 48417500 222.412 -347.928 432.33 -188.058 840.932 253.618 515.931 153.17 356.063 PRESSAVG: 48417500 62.3429 -79.3418 14.1344 -79.3418 -27.3286 63.2901 14.1344 63.2901 2.30242 GPRESSAVG: 48417500 61.0174 -77.0105 13.3194 -81.5848 -26.6961 63.3327 13.1386 61.7548 2.79485 TIMING: 48417500 CPU: 90220.8, 0.00925629/step Wall: 90220.8, 0.00925629/step, 4.06891 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48417500 1915.7692 10406.7419 6888.6191 95.5181 -81375.4361 761.3079 0.0000 0.0000 24720.8691 -36586.6108 314.1560 -61307.4799 -36403.3531 312.2838 442.8616 473.1356 349451.4956 12.4389 12.3720 PRESSURE: 48418000 -353.06 -194.616 -240.224 -194.616 75.1101 -24.3046 -240.224 -24.3046 -431.356 GPRESSURE: 48418000 -523.117 -259.538 -48.2724 -35.2735 169.573 43.4588 -194.379 -229.422 -305.569 PRESSAVG: 48418000 3.11645 -22.378 18.6819 -22.378 -1.59602 7.01524 18.6819 7.01524 -24.4526 GPRESSAVG: 48418000 3.34158 -22.5214 19.8524 -22.3468 -1.48496 8.44794 20.5855 7.04369 -23.8489 TIMING: 48418000 CPU: 90225.4, 0.00924084/step Wall: 90225.4, 0.00924084/step, 4.06084 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48418000 1935.9315 10514.3379 6824.3700 94.7043 -81349.9994 503.9993 0.0000 0.0000 24437.6899 -37038.9665 310.5573 -61476.6564 -36860.2702 311.4583 -236.4354 -219.7042 350896.9336 -7.6440 -7.3308 PRESSURE: 48418500 76.0445 -211.631 -92.8692 -211.631 231.919 -86.5647 -92.8692 -86.5647 261.626 GPRESSURE: 48418500 188.524 -258.321 25.6328 -236.03 264.129 -140.135 -312.18 -7.38216 286.295 PRESSAVG: 48418500 35.3405 -43.2198 -40.257 -43.2198 -78.0775 -70.8195 -40.257 -70.8195 32.7365 GPRESSAVG: 48418500 35.2382 -42.7187 -40.1537 -44.8582 -77.5577 -71.6373 -40.5847 -70.034 32.3784 TIMING: 48418500 CPU: 90230, 0.0092816/step Wall: 90230, 0.0092816/step, 4.07746 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48418500 1899.7121 10528.0825 6866.3366 85.6277 -81585.5454 798.7319 0.0000 0.0000 24458.5968 -36948.4577 310.8230 -61407.0545 -36773.5458 310.7672 189.8631 246.3159 350397.8804 -3.3335 -3.3137 LDB: ============= START OF LOAD BALANCING ============== 90232.5 LDB: ============== END OF LOAD BALANCING =============== 90232.5 LDB: =============== DONE WITH MIGRATION ================ 90232.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90232.9 LDB: Largest compute 238 load 0.042876 is 13.1% of average load 0.327511 LDB: Average compute 0.011217 is 3.4% of average load 0.327511 LDB: TIME 90232.9 LOAD: AVG 0.327511 MAX 0.351443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90232.9 LOAD: AVG 0.327511 MAX 0.351443 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90232.9 LOAD: AVG 0.327511 MAX 0.345269 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90232.9 LDB: =============== DONE WITH MIGRATION ================ 90232.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48419000 -91.0466 135.743 302.83 135.743 39.9322 80.4929 302.83 80.4929 236.92 GPRESSURE: 48419000 49.8359 129.039 358.492 -25.4622 -90.4 217.637 281.063 247.518 306.812 PRESSAVG: 48419000 59.14 -67.9299 -26.1762 -67.9299 -56.8402 -19.9204 -26.1762 -19.9204 6.4802 GPRESSAVG: 48419000 60.7537 -67.4886 -27.5574 -69.5865 -57.3142 -20.5924 -26.9942 -20.4279 6.00735 TIMING: 48419000 CPU: 90234.7, 0.00922729/step Wall: 90234.7, 0.00922729/step, 4.05232 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48419000 1852.2374 10492.8114 6889.8893 89.3246 -81374.7274 542.2913 0.0000 0.0000 24309.4586 -37198.7148 308.9278 -61508.1733 -37017.5248 310.7655 61.9351 88.7493 350266.8065 2.9267 3.1489 PRESSURE: 48419500 312.24 270 -229.887 270 91.345 117.978 -229.887 117.978 -283.005 GPRESSURE: 48419500 552.893 248.553 -86.7318 274.933 -47.9322 221.363 -176.777 52.6916 -293.021 PRESSAVG: 48419500 37.6726 47.3957 -18.9137 47.3957 -11.0812 -22.4793 -18.9137 -22.4793 -0.692073 GPRESSAVG: 48419500 37.0683 46.7744 -17.2041 47.4876 -12.0381 -21.5895 -20.9177 -25.1333 -0.993633 TIMING: 48419500 CPU: 90239.3, 0.00921724/step Wall: 90239.3, 0.00921724/step, 4.04662 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48419500 1905.3493 10548.5132 6913.9699 93.4877 -81926.4180 694.7479 0.0000 0.0000 24678.2463 -37092.1036 313.6144 -61770.3499 -36906.3056 310.3837 40.1934 70.6466 349036.7910 8.6331 8.0122 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: 48420000 -175.538 -162.385 234.378 -162.385 -291.497 -163.226 234.378 -163.226 -253.185 GPRESSURE: 48420000 -170.508 -120.627 237.026 -160.298 -222.066 -244.545 219.816 -122.634 -273.631 PRESSAVG: 48420000 39.1664 34.1873 -6.79681 34.1873 -76.1277 1.42065 -6.79681 1.42065 2.09805 GPRESSAVG: 48420000 38.7486 33.3591 -7.54462 33.9294 -75.3911 2.25735 -8.47833 0.370982 1.47364 TIMING: 48420000 CPU: 90243.9, 0.00925702/step Wall: 90243.9, 0.00925702/step, 4.0628 hours remaining, 3950.851562 MB of memory 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 1886.0227 10529.8355 6908.7485 86.4981 -81292.4880 537.5170 0.0000 0.0000 24385.3275 -36958.5386 309.8919 -61343.8661 -36783.8249 310.6943 -240.0734 -222.0684 349886.2808 -11.6211 -11.7229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48420000 LDB: ============= START OF LOAD BALANCING ============== 90247.3 LDB: ============== END OF LOAD BALANCING =============== 90247.3 LDB: =============== DONE WITH MIGRATION ================ 90247.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90247.7 LDB: Largest compute 1898 load 0.042268 is 12.9% of average load 0.328254 LDB: Average compute 0.011231 is 3.4% of average load 0.328254 LDB: TIME 90247.7 LOAD: AVG 0.328254 MAX 0.353607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90247.7 LOAD: AVG 0.328254 MAX 0.353607 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90247.7 LOAD: AVG 0.328254 MAX 0.345504 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90247.7 LDB: =============== DONE WITH MIGRATION ================ 90247.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48420500 -765.722 165.613 18.71 165.613 132.692 118.012 18.71 118.012 -114.18 GPRESSURE: 48420500 -548.296 111.432 114.072 224.555 168.612 124.078 -68.9848 327.601 -233.143 PRESSAVG: 48420500 32.4837 27.9141 -24.3271 27.9141 -89.3385 7.50428 -24.3271 7.50428 3.13109 GPRESSAVG: 48420500 33.8171 27.2124 -23.4523 28.4733 -91.1003 9.54411 -25.1446 6.73177 4.91555 TIMING: 48420500 CPU: 90248.5, 0.0092515/step Wall: 90248.5, 0.0092515/step, 4.05909 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48420500 1894.6802 10484.8979 6869.6620 84.8369 -81241.6786 493.1477 0.0000 0.0000 24367.1288 -37047.3250 309.6606 -61414.4539 -36877.9701 310.2288 -249.0700 -204.2759 350622.8895 -17.9079 -17.4559 PRESSURE: 48421000 34.9198 -121.051 -111.555 -121.051 -28.581 45.1465 -111.555 45.1465 62.7603 GPRESSURE: 48421000 83.3417 -181.287 -244.432 15.007 127.933 -85.8117 -54.4879 -97.7542 -62.8984 PRESSAVG: 48421000 41.4973 8.89079 -48.5743 8.89079 -52.2705 47.7374 -48.5743 47.7374 -38.3585 GPRESSAVG: 48421000 40.8323 8.01328 -48.9419 8.24945 -50.7002 43.9792 -47.2099 48.792 -40.1494 TIMING: 48421000 CPU: 90253.1, 0.00913665/step Wall: 90253.1, 0.00913665/step, 4.00744 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48421000 1877.7576 10450.3900 6876.5568 93.7640 -81419.1345 767.7362 0.0000 0.0000 24325.6972 -37027.2329 309.1341 -61352.9301 -36855.2197 309.8076 23.0330 49.4588 350597.2500 -16.3772 -16.6724 PRESSURE: 48421500 -124.383 -208.112 -101.981 -208.112 -70.7278 15.543 -101.981 15.543 -134.131 GPRESSURE: 48421500 25.0847 -303.207 -70.6762 -511.019 -102.974 -80.4643 -43.4997 201.823 -221.644 PRESSAVG: 48421500 2.87042 -33.3486 12.2099 -33.3486 31.5477 2.46513 12.2099 2.46513 16.3548 GPRESSAVG: 48421500 2.76311 -31.9809 11.7114 -32.2176 31.7622 1.11231 11.4761 2.92475 18.2304 TIMING: 48421500 CPU: 90257.7, 0.00917998/step Wall: 90257.7, 0.00917998/step, 4.02517 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48421500 1939.7007 10575.5778 6884.8318 90.1324 -81431.5941 562.0073 0.0000 0.0000 24355.7570 -37023.5871 309.5161 -61379.3441 -36857.3597 310.0958 -109.7474 -99.8445 349238.2890 16.9243 17.5853 LDB: ============= START OF LOAD BALANCING ============== 90262 LDB: ============== END OF LOAD BALANCING =============== 90262 LDB: =============== DONE WITH MIGRATION ================ 90262 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90262.3 LDB: Largest compute 3083 load 0.046122 is 14.1% of average load 0.327713 LDB: Average compute 0.011203 is 3.4% of average load 0.327713 LDB: TIME 90262.3 LOAD: AVG 0.327713 MAX 0.35924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90262.4 LOAD: AVG 0.327713 MAX 0.35924 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90262.4 LOAD: AVG 0.327713 MAX 0.344917 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90262.4 LDB: =============== DONE WITH MIGRATION ================ 90262.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48422000 -330.837 -29.3313 -318.466 -29.3313 234.862 -277.764 -318.466 -277.764 578.687 GPRESSURE: 48422000 -295.335 -5.37731 -364.971 195.637 169.193 -385.153 -374.169 -353.875 610.121 PRESSAVG: 48422000 30.4682 -40.1594 -116.153 -40.1594 34.0536 -10.3504 -116.153 -10.3504 -4.04705 GPRESSAVG: 48422000 28.9449 -38.1225 -114.396 -40.9749 33.0704 -8.77474 -116.483 -10.0046 -4.22355 TIMING: 48422000 CPU: 90262.3, 0.00918936/step Wall: 90262.3, 0.00918936/step, 4.028 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48422000 1911.6319 10389.1307 6848.0155 89.7713 -81669.4919 799.3682 0.0000 0.0000 24565.7391 -37065.8352 312.1846 -61631.5743 -36881.3969 311.2086 160.9043 161.3264 350275.2732 20.1583 19.2639 PRESSURE: 48422500 555.798 386.593 -41.0484 386.593 509.524 223.863 -41.0484 223.863 479.822 GPRESSURE: 48422500 591.111 375.768 100.114 392.456 493.991 243.451 92.8173 528.346 491.824 PRESSAVG: 48422500 -11.7357 44.9655 -93.9567 44.9655 -12.0428 -20.0562 -93.9567 -20.0562 -19.7514 GPRESSAVG: 48422500 -9.87099 43.0563 -94.0524 45.076 -13.0301 -19.778 -93.3791 -19.4347 -21.2405 TIMING: 48422500 CPU: 90266.9, 0.00921463/step Wall: 90266.9, 0.00921463/step, 4.0378 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48422500 1925.7122 10445.4329 6910.0339 87.9937 -81751.3620 852.7386 0.0000 0.0000 24514.3675 -37015.0833 311.5318 -61529.4507 -36838.1416 310.2287 515.0479 525.6422 349847.2605 -14.5100 -14.7139 PRESSURE: 48423000 78.7195 243.44 137.388 243.44 -287.624 22.0394 137.388 22.0394 105.994 GPRESSURE: 48423000 -27.4283 206.133 62.7799 239.474 -142.686 56.3553 63.7333 -52.2902 153.276 PRESSAVG: 48423000 -36.3838 63.6634 -19.831 63.6634 70.0865 54.1973 -19.831 54.1973 26.6517 GPRESSAVG: 48423000 -36.2809 62.3849 -19.3328 65.9932 70.0582 53.2443 -18.8164 53.7952 26.8522 TIMING: 48423000 CPU: 90271.5, 0.00919956/step Wall: 90271.5, 0.00919956/step, 4.02992 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48423000 1899.1108 10438.4994 6925.5166 83.8974 -81335.2646 618.4544 0.0000 0.0000 24548.7318 -36821.0541 311.9685 -61369.7859 -36639.7342 311.6900 -34.3033 -5.6126 348936.9607 20.1181 20.2098 LDB: ============= START OF LOAD BALANCING ============== 90276.7 LDB: ============== END OF LOAD BALANCING =============== 90276.7 LDB: =============== DONE WITH MIGRATION ================ 90276.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90277.1 LDB: Largest compute 3083 load 0.045105 is 13.8% of average load 0.327938 LDB: Average compute 0.011217 is 3.4% of average load 0.327938 LDB: TIME 90277.1 LOAD: AVG 0.327938 MAX 0.354674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90277.1 LOAD: AVG 0.327938 MAX 0.354674 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90277.1 LOAD: AVG 0.327938 MAX 0.345512 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90277.1 LDB: =============== DONE WITH MIGRATION ================ 90277.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48423500 -274.322 487.758 -154.524 487.758 84.6459 -224.745 -154.524 -224.745 479.181 GPRESSURE: 48423500 -144.652 544.876 -284.51 433.571 147.508 -200.29 -107.833 -70.331 407.149 PRESSAVG: 48423500 17.3819 93.2683 2.65189 93.2683 -9.36528 -88.7714 2.65189 -88.7714 -6.06963 GPRESSAVG: 48423500 17.1347 93.9427 0.227655 93.7848 -7.9205 -88.292 2.58478 -87.5213 -5.34986 TIMING: 48423500 CPU: 90276.1, 0.00921025/step Wall: 90276.1, 0.00921025/step, 4.03332 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48423500 1903.6131 10423.9765 6894.4478 99.8789 -81016.0468 319.7597 0.0000 0.0000 24552.8804 -36821.4906 312.0212 -61374.3710 -36645.5005 312.0715 96.5014 136.6683 350332.2390 0.6490 1.2881 PRESSURE: 48424000 -324.578 320.935 -338.905 320.935 160.933 197.838 -338.905 197.838 324.412 GPRESSURE: 48424000 -201.734 337.878 -118.329 298.719 144.198 177.166 -436.865 444.344 230.735 PRESSAVG: 48424000 11.149 56.2875 -72.8181 56.2875 77.0242 -9.07883 -72.8181 -9.07883 9.49471 GPRESSAVG: 48424000 12.6192 57.5718 -71.6957 55.0736 76.9295 -10.2636 -72.4427 -7.54624 8.21393 TIMING: 48424000 CPU: 90280.7, 0.00920222/step Wall: 90280.7, 0.00920222/step, 4.02853 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48424000 1883.1903 10551.8932 6810.3130 87.1399 -81548.0985 647.5879 0.0000 0.0000 24537.6675 -37030.3067 311.8279 -61567.9742 -36863.2358 309.9478 53.5888 57.7333 349325.3230 32.5559 32.5875 PRESSURE: 48424500 100.665 -33.7418 -307.596 -33.7418 -70.1365 -49.829 -307.596 -49.829 -384.423 GPRESSURE: 48424500 -34.9693 -61.1226 -491.626 6.53884 58.8745 -35.7016 -111.032 93.7115 -304.513 PRESSAVG: 48424500 46.1746 20.6372 -22.7208 20.6372 -15.6411 15.1678 -22.7208 15.1678 -7.71953 GPRESSAVG: 48424500 46.3215 19.5753 -23.6528 20.3255 -16.4926 14.8392 -21.1879 14.0965 -5.98993 TIMING: 48424500 CPU: 90285.3, 0.00921651/step Wall: 90285.3, 0.00921651/step, 4.0335 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48424500 1946.9223 10341.0837 6948.1184 96.6487 -81415.4918 586.2795 0.0000 0.0000 24422.5859 -37073.8534 310.3654 -61496.4392 -36894.7665 309.7962 -117.9651 -93.5358 349335.5012 7.6047 7.9463 LDB: ============= START OF LOAD BALANCING ============== 90291.5 LDB: ============== END OF LOAD BALANCING =============== 90291.5 LDB: =============== DONE WITH MIGRATION ================ 90291.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90291.8 LDB: Largest compute 3083 load 0.042870 is 13.0% of average load 0.330046 LDB: Average compute 0.011252 is 3.4% of average load 0.330046 LDB: TIME 90291.8 LOAD: AVG 0.330046 MAX 0.352279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90291.8 LOAD: AVG 0.330046 MAX 0.352279 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90291.8 LOAD: AVG 0.330046 MAX 0.347164 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90291.8 LDB: =============== DONE WITH MIGRATION ================ 90291.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48425000 WRITING COORDINATES TO RESTART FILE AT STEP 48425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48425000 -825.604 -162.695 35.6142 -162.695 -432.987 -89.7549 35.6142 -89.7549 -1.66735 GPRESSURE: 48425000 -610.421 16.9931 -46.6147 131.18 -406.636 -121.515 39.1183 0.538565 -131.367 PRESSAVG: 48425000 19.0275 35.8844 -11.7516 35.8844 38.1134 3.32434 -11.7516 3.32434 -13.7537 GPRESSAVG: 48425000 19.8813 33.1901 -10.3189 35.9383 38.4391 5.05625 -12.6178 5.36763 -13.8404 TIMING: 48425000 CPU: 90290, 0.00930142/step Wall: 90290, 0.00930142/step, 4.06937 hours remaining, 3950.851562 MB of memory 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 1904.6450 10398.8221 6893.3801 90.8383 -81432.8921 617.9996 0.0000 0.0000 24664.2532 -36862.9538 313.4365 -61527.2070 -36680.0527 310.2893 -420.0860 -382.8080 350682.5516 14.4624 14.8267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48425000 PRESSURE: 48425500 605.147 -158.872 224.415 -158.872 22.7949 -15.7151 224.415 -15.7151 -333.55 GPRESSURE: 48425500 476.508 -52.1209 242.668 -171.607 132.057 -51.8446 57.8732 51.7084 -254.69 PRESSAVG: 48425500 3.98363 -9.50993 7.62613 -9.50993 31.1969 -11.6778 7.62613 -11.6778 7.88005 GPRESSAVG: 48425500 3.13402 -7.85189 9.04134 -10.9133 32.6792 -9.4839 6.37325 -14.8139 9.64961 TIMING: 48425500 CPU: 90294.5, 0.00919373/step Wall: 90294.5, 0.00919373/step, 4.02098 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48425500 1903.5052 10338.2480 6911.7815 97.6018 -81159.3295 604.0259 0.0000 0.0000 24554.5222 -36749.6449 312.0421 -61304.1671 -36568.8701 311.5349 98.1304 117.9581 353199.4926 14.3535 15.1543 PRESSURE: 48426000 -531.71 200.56 379.903 200.56 281.128 -419.563 379.903 -419.563 227.403 GPRESSURE: 48426000 -481.728 62.3569 405.808 176.857 209.466 -418.374 384.357 -439.754 320.508 PRESSAVG: 48426000 -37.5667 19.6628 -4.62931 19.6628 29.4066 16.2492 -4.62931 16.2492 -18.8685 GPRESSAVG: 48426000 -36.3011 18.7879 -4.51538 21.6189 26.7361 14.7107 -3.74183 14.2963 -19.0828 TIMING: 48426000 CPU: 90299.1, 0.00915842/step Wall: 90299.1, 0.00915842/step, 4.00427 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48426000 1913.4542 10368.9868 6886.3556 88.0372 -80899.7641 502.8883 0.0000 0.0000 24203.3306 -36936.7114 307.5791 -61140.0420 -36761.8509 310.3861 -7.7264 16.0818 351623.9749 -9.0095 -9.5493 PRESSURE: 48426500 -316.335 168.288 -98.3495 168.288 -226.098 -39.1535 -98.3495 -39.1535 361.221 GPRESSURE: 48426500 -346.113 133.115 24.7642 183.668 -150.233 -88.8548 -189.962 110.908 384.084 PRESSAVG: 48426500 -1.00613 22.6487 81.2979 22.6487 54.3002 32.1247 81.2979 32.1247 24.1394 GPRESSAVG: 48426500 1.10653 21.9257 81.7668 21.853 54.8123 33.6954 79.6228 32.5131 23.9865 TIMING: 48426500 CPU: 90303.7, 0.00914039/step Wall: 90303.7, 0.00914039/step, 3.99511 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48426500 1921.4785 10409.8844 6896.0669 79.8554 -81094.7269 451.0325 0.0000 0.0000 24404.9033 -36931.5059 310.1407 -61336.4092 -36754.1248 310.8854 -60.4040 -37.4207 350356.7612 25.8111 26.6351 LDB: ============= START OF LOAD BALANCING ============== 90306.2 LDB: ============== END OF LOAD BALANCING =============== 90306.2 LDB: =============== DONE WITH MIGRATION ================ 90306.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90306.5 LDB: Largest compute 454 load 0.043465 is 13.2% of average load 0.328831 LDB: Average compute 0.011245 is 3.4% of average load 0.328831 LDB: TIME 90306.5 LOAD: AVG 0.328831 MAX 0.355784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90306.5 LOAD: AVG 0.328831 MAX 0.355784 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90306.5 LOAD: AVG 0.328831 MAX 0.346523 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90306.5 LDB: =============== DONE WITH MIGRATION ================ 90306.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48427000 103.438 -68.7957 -97.3678 -68.7957 196.797 -8.0994 -97.3678 -8.0994 -112.383 GPRESSURE: 48427000 98.4829 144.879 -72.1968 -122.373 151.304 45.1242 -28.6387 -81.813 14.6666 PRESSAVG: 48427000 -16.6728 39.8636 30.0585 39.8636 -6.61491 39.8458 30.0585 39.8458 -3.68094 GPRESSAVG: 48427000 -16.8469 39.5308 30.5954 39.1613 -8.18848 37.7621 30.6192 39.1542 -3.45409 TIMING: 48427000 CPU: 90308.3, 0.00916127/step Wall: 90308.3, 0.00916127/step, 4.00296 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48427000 1895.9512 10530.8004 6859.8562 82.0994 -81203.3349 687.5364 0.0000 0.0000 24661.2488 -36485.8426 313.3984 -61147.0914 -36291.5703 310.7381 62.6174 88.1512 350931.7290 -8.9896 -9.4965 PRESSURE: 48427500 -685.99 395.204 -177.626 395.204 55.7663 121.092 -177.626 121.092 -350.874 GPRESSURE: 48427500 -703.582 270.769 -229.725 307.341 123.593 -30.1834 -134.726 76.9034 -259.421 PRESSAVG: 48427500 -52.8044 43.1959 -23.3407 43.1959 4.56633 31.2015 -23.3407 31.2015 -4.70442 GPRESSAVG: 48427500 -52.4576 43.6817 -25.2925 41.476 4.65344 30.24 -22.8773 33.5465 -6.71485 TIMING: 48427500 CPU: 90312.9, 0.00916047/step Wall: 90312.9, 0.00916047/step, 4.00134 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48427500 1916.3869 10626.4814 6908.7888 98.1236 -81408.0569 648.8134 0.0000 0.0000 24578.8547 -36630.6082 312.3513 -61209.4629 -36441.8823 312.4926 -327.0325 -279.8032 350550.3926 -17.6475 -18.1730 PRESSURE: 48428000 -250.109 -140.801 -153.98 -140.801 -881.072 -322.296 -153.98 -322.296 230.712 GPRESSURE: 48428000 -326.434 -188.555 -63.7897 -241.476 -687.087 -212.217 -224.345 -297.249 184.142 PRESSAVG: 48428000 -7.03895 29.8736 38.9251 29.8736 26.335 -2.86502 38.9251 -2.86502 17.606 GPRESSAVG: 48428000 -8.02926 32.1752 39.9655 30.3489 25.6586 -3.51085 38.4092 -0.990338 18.2475 TIMING: 48428000 CPU: 90317.4, 0.00917648/step Wall: 90317.4, 0.00917648/step, 4.00706 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48428000 1921.7736 10402.4120 6928.3602 88.1099 -81043.0481 322.1480 0.0000 0.0000 24475.2237 -36905.0207 311.0343 -61380.2444 -36731.8148 310.7860 -300.1561 -276.4596 351234.1454 12.3007 11.9590 LDB: ============= START OF LOAD BALANCING ============== 90320.8 LDB: ============== END OF LOAD BALANCING =============== 90320.8 LDB: =============== DONE WITH MIGRATION ================ 90320.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90321.2 LDB: Largest compute 656 load 0.044960 is 13.7% of average load 0.327822 LDB: Average compute 0.011213 is 3.4% of average load 0.327822 LDB: TIME 90321.2 LOAD: AVG 0.327822 MAX 0.348788 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90321.2 LOAD: AVG 0.327822 MAX 0.348788 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90321.2 LOAD: AVG 0.327822 MAX 0.345437 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90321.2 LDB: =============== DONE WITH MIGRATION ================ 90321.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48428500 -466.23 9.90151 -156.925 9.90151 -335.178 238.279 -156.925 238.279 31.7013 GPRESSURE: 48428500 -405.589 120.742 -356.272 123.432 -317.555 339.684 -12.5175 -112.44 16.704 PRESSAVG: 48428500 5.16366 11.8957 26.1413 11.8957 -23.9516 -31.9787 26.1413 -31.9787 -4.90436 GPRESSAVG: 48428500 6.54008 11.4963 26.6004 14.6182 -23.5461 -31.1935 27.3548 -33.9163 -5.25641 TIMING: 48428500 CPU: 90322, 0.00914616/step Wall: 90322, 0.00914616/step, 3.99255 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48428500 1910.6298 10344.2050 6928.6323 92.2395 -81195.7419 574.7929 0.0000 0.0000 24408.1097 -36937.1326 310.1814 -61345.2424 -36745.0707 310.8835 -256.5686 -235.4800 351838.4027 -7.8974 -7.4208 PRESSURE: 48429000 -517.338 66.0314 189.565 66.0314 -499.656 -230.597 189.565 -230.597 183.715 GPRESSURE: 48429000 -448.135 77.055 157.095 -2.0239 -406.624 -112.606 112.83 -149.129 124.802 PRESSAVG: 48429000 11.7605 12.4217 -9.01026 12.4217 -37.8676 -12.7767 -9.01026 -12.7767 28.9328 GPRESSAVG: 48429000 11.8524 14.3372 -10.055 13.7261 -35.74 -13.5405 -9.519 -11.1302 30.1198 TIMING: 48429000 CPU: 90326.6, 0.00920983/step Wall: 90326.6, 0.00920983/step, 4.01907 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48429000 1933.5312 10458.6164 6912.8269 97.1128 -81420.5719 670.7553 0.0000 0.0000 24419.4520 -36928.2772 310.3256 -61347.7293 -36748.5175 310.3530 -277.7596 -243.3190 351448.6419 0.9419 2.0774 PRESSURE: 48429500 -175.381 -90.6512 -161.502 -90.6512 388.971 95.9398 -161.502 95.9398 -227.859 GPRESSURE: 48429500 -159.499 10.3191 -236.708 -142.025 499.511 41.7579 -148.578 38.1735 -264.103 PRESSAVG: 48429500 -11.4939 -82.2058 -3.55061 -82.2058 -12.1686 -33.3259 -3.55061 -33.3259 3.57336 GPRESSAVG: 48429500 -12.028 -80.6402 -2.51805 -83.9108 -13.7223 -33.192 -3.71799 -31.6716 4.49675 TIMING: 48429500 CPU: 90331.2, 0.00917789/step Wall: 90331.2, 0.00917788/step, 4.00385 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48429500 1944.0564 10488.9286 6923.5193 76.8693 -81426.1350 752.9529 0.0000 0.0000 24332.8728 -36906.9357 309.2253 -61239.8085 -36730.4065 310.6923 -4.7561 25.3031 351718.3108 -6.6964 -7.0845 LDB: ============= START OF LOAD BALANCING ============== 90335.5 LDB: ============== END OF LOAD BALANCING =============== 90335.5 LDB: =============== DONE WITH MIGRATION ================ 90335.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90335.9 LDB: Largest compute 1744 load 0.045100 is 13.8% of average load 0.327665 LDB: Average compute 0.011188 is 3.4% of average load 0.327665 LDB: TIME 90335.9 LOAD: AVG 0.327665 MAX 0.347759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90335.9 LOAD: AVG 0.327665 MAX 0.347759 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90335.9 LOAD: AVG 0.327665 MAX 0.345174 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90335.9 LDB: =============== DONE WITH MIGRATION ================ 90335.9 Info: useSync: 1 useProxySync: 0 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 85.6505 235.376 117.247 235.376 -33.8262 215.436 117.247 215.436 -85.6598 GPRESSURE: 48430000 -16.2478 108.347 107.411 193.163 130.175 121.009 239.985 88.9532 -74.3721 PRESSAVG: 48430000 -20.4425 -11.8204 9.62628 -11.8204 -33.4994 17.5203 9.62628 17.5203 18.7954 GPRESSAVG: 48430000 -21.2738 -12.9808 8.39639 -11.5154 -31.9445 18.3165 9.55942 17.4762 19.5263 TIMING: 48430000 CPU: 90335.9, 0.0092779/step Wall: 90335.9, 0.0092779/step, 4.04619 hours remaining, 3950.851562 MB of memory 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 1856.7871 10494.0872 6916.9979 87.8070 -81330.4668 595.5471 0.0000 0.0000 24361.9531 -37017.2876 309.5949 -61379.2406 -36834.4982 309.8925 -11.2785 13.1850 350061.8680 -11.7155 -11.2307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48430000 PRESSURE: 48430500 -344.649 77.453 73.4626 77.453 -185.843 1.37413 73.4626 1.37413 268.316 GPRESSURE: 48430500 -350.872 13.4943 57.9605 144.1 -103.446 -41.9479 162.27 42.9695 210.372 PRESSAVG: 48430500 -32.4323 -0.489116 63.8715 -0.489116 -53.4437 -50.8967 63.8715 -50.8967 15.9131 GPRESSAVG: 48430500 -31.3487 0.940136 64.9142 -0.573729 -52.6357 -50.4712 63.6567 -49.8931 15.0554 TIMING: 48430500 CPU: 90340.4, 0.00914383/step Wall: 90340.4, 0.00914383/step, 3.98645 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48430500 1944.8798 10632.3612 6866.1739 86.5252 -81576.3640 782.7934 0.0000 0.0000 24418.6300 -36845.0004 310.3151 -61263.6304 -36667.7438 311.6576 -87.3920 -81.3153 351260.9616 -23.3210 -22.9763 PRESSURE: 48431000 -64.816 -215.083 48.9868 -215.083 151.922 -504.879 48.9868 -504.879 -246.308 GPRESSURE: 48431000 -27.2438 -39.8415 -126.639 -199.655 -37.7207 -411.98 212.535 -558.854 -174.732 PRESSAVG: 48431000 47.5129 -26.1927 -10.4415 -26.1927 -36.0608 37.7202 -10.4415 37.7202 5.92319 GPRESSAVG: 48431000 46.1791 -25.0745 -10.1297 -27.1544 -36.875 38.2144 -10.6768 36.875 6.97795 TIMING: 48431000 CPU: 90345, 0.00919866/step Wall: 90345, 0.00919866/step, 4.00908 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48431000 1901.2696 10497.1447 6872.1467 80.5147 -81547.6467 690.4249 0.0000 0.0000 24314.2707 -37191.8755 308.9889 -61506.1461 -37014.7734 310.9368 -53.0672 -79.8988 349741.3326 5.7918 5.4273 LDB: ============= START OF LOAD BALANCING ============== 90350.2 LDB: ============== END OF LOAD BALANCING =============== 90350.2 LDB: =============== DONE WITH MIGRATION ================ 90350.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90350.6 LDB: Largest compute 1184 load 0.042946 is 13.1% of average load 0.328471 LDB: Average compute 0.011249 is 3.4% of average load 0.328471 LDB: TIME 90350.6 LOAD: AVG 0.328471 MAX 0.353487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90350.6 LOAD: AVG 0.328471 MAX 0.353487 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90350.6 LOAD: AVG 0.328471 MAX 0.34619 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90350.6 LDB: =============== DONE WITH MIGRATION ================ 90350.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48431500 -254.385 -217.245 164.385 -217.245 317.917 -212.631 164.385 -212.631 -321.052 GPRESSURE: 48431500 -296.049 -139.059 145.13 -240.905 258.082 -251.479 87.376 -286.663 -274.098 PRESSAVG: 48431500 -46.9267 -28.7551 -41.9379 -28.7551 95.5771 -65.9686 -41.9379 -65.9686 -27.5306 GPRESSAVG: 48431500 -46.3787 -29.5317 -41.8193 -29.1859 94.5462 -66.1407 -42.3074 -65.249 -25.6923 TIMING: 48431500 CPU: 90349.6, 0.00917082/step Wall: 90349.6, 0.00917082/step, 3.99567 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48431500 1897.6023 10373.7351 6909.2591 99.2928 -81576.5810 882.1485 0.0000 0.0000 24210.6999 -37203.8431 307.6727 -61414.5431 -37026.8938 309.7864 -85.8402 -104.0216 350295.7485 7.0399 7.4917 PRESSURE: 48432000 70.9036 79.6719 0.288234 79.6719 -580.241 -93.9462 0.288234 -93.9462 -239.31 GPRESSURE: 48432000 101.855 -108.22 -1.212 3.41807 -582.108 -79.6553 286.653 -39.6095 -191.72 PRESSAVG: 48432000 -1.69299 -39.9505 15.4339 -39.9505 38.5326 -33.3979 15.4339 -33.3979 30.5543 GPRESSAVG: 48432000 0.111591 -39.8066 14.3901 -38.8705 39.2158 -33.3859 15.999 -33.328 29.6163 TIMING: 48432000 CPU: 90354.2, 0.00913542/step Wall: 90354.2, 0.00913542/step, 3.97898 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48432000 1928.8889 10439.1852 6923.8607 96.3821 -81311.1017 521.9606 0.0000 0.0000 24490.3432 -36910.4810 311.2265 -61400.8243 -36733.6978 309.8924 -249.5491 -223.9911 350253.8687 22.4647 22.9812 PRESSURE: 48432500 -208.529 -5.95708 7.48558 -5.95708 -426.564 -166.853 7.48558 -166.853 -412.653 GPRESSURE: 48432500 -136.851 -109.11 121.541 51.7848 -455.469 -76.7175 45.3191 63.2492 -329.982 PRESSAVG: 48432500 -34.2608 7.94597 -38.8477 7.94597 60.8524 -36.0903 -38.8477 -36.0903 9.61185 GPRESSAVG: 48432500 -34.8134 6.21298 -38.038 8.17954 61.7006 -36.9617 -38.9339 -35.398 9.15867 TIMING: 48432500 CPU: 90358.8, 0.00925023/step Wall: 90358.8, 0.00925023/step, 4.0277 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48432500 1906.0607 10421.3650 6871.0919 91.0108 -81276.0987 535.8643 0.0000 0.0000 24413.4406 -37037.2652 310.2492 -61450.7059 -36859.3837 310.5976 -349.2485 -307.4340 350028.3841 12.0678 12.0153 LDB: ============= START OF LOAD BALANCING ============== 90364.9 LDB: ============== END OF LOAD BALANCING =============== 90364.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90364.9 LDB: ============= START OF LOAD BALANCING ============== 90365.3 LDB: Largest compute 590 load 0.045331 is 13.8% of average load 0.328261 LDB: Average compute 0.011221 is 3.4% of average load 0.328261 LDB: TIME 90365.3 LOAD: AVG 0.328261 MAX 0.354986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90365.3 LOAD: AVG 0.328261 MAX 0.354986 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90365.3 LOAD: AVG 0.328261 MAX 0.345736 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90365.3 LDB: =============== DONE WITH MIGRATION ================ 90365.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48433000 -47.8241 172.586 142.057 172.586 355.45 138.869 142.057 138.869 -141.856 GPRESSURE: 48433000 -44.6054 30.2033 232.696 114.491 343.9 151.298 165.92 303.595 -65.1845 PRESSAVG: 48433000 9.9635 -0.860728 29.2075 -0.860728 -36.7561 -12.0952 29.2075 -12.0952 15.5501 GPRESSAVG: 48433000 8.62776 0.472962 27.4722 -0.824488 -36.3924 -10.9155 29.593 -11.7141 15.2634 TIMING: 48433000 CPU: 90363.4, 0.00922571/step Wall: 90363.4, 0.00922571/step, 4.01575 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48433000 1892.3521 10433.7739 6922.4583 86.7470 -81592.5407 609.7890 0.0000 0.0000 24500.0994 -37147.3210 311.3505 -61647.4204 -36969.1051 310.5753 55.2567 78.0368 350232.9489 -3.7475 -4.1671 PRESSURE: 48433500 196.772 41.0982 114.449 41.0982 -21.7696 -188.934 114.449 -188.934 -288.435 GPRESSURE: 48433500 187.752 115.968 44.1266 15.3545 34.6872 -49.1726 208.333 -119.001 -241.659 PRESSAVG: 48433500 10.2124 -14.0137 98.7632 -14.0137 37.646 -69.5837 98.7632 -69.5837 -1.12507 GPRESSAVG: 48433500 10.5921 -15.0737 99.4971 -11.1422 37.2089 -68.8746 96.8869 -69.4926 -1.52323 TIMING: 48433500 CPU: 90368, 0.00922868/step Wall: 90368, 0.00922868/step, 4.01576 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48433500 1895.1066 10266.6694 6948.0228 82.3312 -81566.0956 600.2705 0.0000 0.0000 24497.2970 -37276.3981 311.3148 -61773.6951 -37103.8784 309.5105 -37.8109 -6.4067 349547.0898 15.5778 15.4260 PRESSURE: 48434000 -468.817 -90.3043 -120.385 -90.3043 245.158 -41.3583 -120.385 -41.3583 -205.566 GPRESSURE: 48434000 -373.982 -151.43 -132.628 5.57434 -19.5362 -94.2759 195.911 -71.5169 51.0989 PRESSAVG: 48434000 30.1662 -30.075 59.426 -30.075 -38.4411 5.50158 59.426 5.50158 29.384 GPRESSAVG: 48434000 29.3172 -27.3157 57.7877 -32.1963 -38.0341 5.94405 58.1606 4.145 28.8742 TIMING: 48434000 CPU: 90372.7, 0.00929817/step Wall: 90372.7, 0.00929817/step, 4.0447 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48434000 1896.5388 10516.0740 6911.0918 94.9368 -81212.2817 427.4740 0.0000 0.0000 24359.5407 -37006.6256 309.5642 -61366.1663 -36838.9228 310.3449 -143.0750 -114.1396 349805.9479 7.0363 6.7191 PRESSURE: 48434500 -265.192 -155.061 150.628 -155.061 -376.122 169.379 150.628 169.379 -463.38 GPRESSURE: 48434500 -302.516 -78.8246 -0.591349 11.2426 -362.075 136.896 229.833 17.9156 -363.235 PRESSAVG: 48434500 -13.5434 -45.7383 -12.2282 -45.7383 -1.50944 -24.6534 -12.2282 -24.6534 21.6798 GPRESSAVG: 48434500 -14.3881 -45.5781 -12.8972 -46.8421 -2.25989 -24.5338 -12.3678 -25.8677 21.2991 TIMING: 48434500 CPU: 90377.3, 0.00924705/step Wall: 90377.3, 0.00924705/step, 4.02118 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48434500 1933.2876 10558.5144 6920.0095 86.8444 -81109.2047 309.8165 0.0000 0.0000 24171.9242 -37128.8081 307.1800 -61300.7323 -36951.5122 310.5521 -368.2312 -342.6088 350256.2498 2.2090 1.5504 LDB: ============= START OF LOAD BALANCING ============== 90379.8 LDB: ============== END OF LOAD BALANCING =============== 90379.8 LDB: =============== DONE WITH MIGRATION ================ 90379.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90380.1 LDB: Largest compute 3083 load 0.042680 is 13.0% of average load 0.328952 LDB: Average compute 0.011243 is 3.4% of average load 0.328952 LDB: TIME 90380.1 LOAD: AVG 0.328952 MAX 0.352814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90380.1 LOAD: AVG 0.328952 MAX 0.352814 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90380.1 LOAD: AVG 0.328952 MAX 0.346782 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90380.1 LDB: =============== DONE WITH MIGRATION ================ 90380.1 Info: useSync: 1 useProxySync: 0 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 -327.713 -705.913 -137.963 -705.913 -218.909 78.4701 -137.963 78.4701 414.829 GPRESSURE: 48435000 -408.417 -342.575 -77.3277 -658.778 -170.488 58.3958 24.9355 178.511 491.977 PRESSAVG: 48435000 85.3002 -73.7328 14.633 -73.7328 -94.7263 13.9319 14.633 13.9319 -4.96711 GPRESSAVG: 48435000 83.3489 -72.7826 15.2446 -73.4759 -94.468 13.3353 16.1443 15.8044 -3.12166 TIMING: 48435000 CPU: 90381.9, 0.00925721/step Wall: 90381.9, 0.00925721/step, 4.02431 hours remaining, 3950.851562 MB of memory 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 1882.0998 10473.4760 6917.6405 86.8420 -81352.2009 638.6929 0.0000 0.0000 24311.4400 -37042.0097 308.9529 -61353.4497 -36865.2569 310.2458 -43.9308 -28.9758 350910.1333 -4.7977 -4.7469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48435000 PRESSURE: 48435500 -35.3498 -128.881 185.656 -128.881 145.453 131.65 185.656 131.65 -328.271 GPRESSURE: 48435500 -61.7326 -19.0011 163.392 -110.856 183.781 263.815 89.4041 227.8 -214.785 PRESSAVG: 48435500 18.097 -16.8454 28.5956 -16.8454 -21.6193 50.6573 28.5956 50.6573 17.6446 GPRESSAVG: 48435500 18.12 -16.9414 29.6514 -19.1174 -19.6401 51.4636 29.1683 51.6945 17.6471 TIMING: 48435500 CPU: 90386.5, 0.00919434/step Wall: 90386.5, 0.00919434/step, 3.99571 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48435500 1954.9197 10458.2730 6927.7340 95.2643 -81309.4447 570.9582 0.0000 0.0000 24426.1023 -36876.1931 310.4101 -61302.2954 -36699.9713 311.0249 -72.7225 -30.9124 349594.8669 4.7074 5.3756 PRESSURE: 48436000 -235.774 -324.139 3.94681 -324.139 -348.36 70.2812 3.94681 70.2812 -348.912 GPRESSURE: 48436000 -344.906 -201.516 -95.9467 -374.033 -386.034 60.3245 53.1373 101.374 -237.377 PRESSAVG: 48436000 21.6366 14.011 32.3478 14.011 -7.74898 61.7094 32.3478 61.7094 -28.2711 GPRESSAVG: 48436000 20.7897 13.8661 33.5985 13.6576 -8.03989 62.2952 32.1594 63.6225 -29.8855 TIMING: 48436000 CPU: 90391.1, 0.00918795/step Wall: 90391.1, 0.00918794/step, 3.99165 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48436000 1951.2416 10529.8771 6879.9723 84.6626 -81451.7774 549.5514 0.0000 0.0000 24673.4141 -36783.0584 313.5530 -61456.4725 -36599.8796 311.3970 -311.0155 -322.7724 350411.8546 -4.7945 -5.7119 LDB: ============= START OF LOAD BALANCING ============== 90394.5 LDB: ============== END OF LOAD BALANCING =============== 90394.5 LDB: =============== DONE WITH MIGRATION ================ 90394.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90394.9 LDB: Largest compute 3083 load 0.042007 is 12.8% of average load 0.328057 LDB: Average compute 0.011229 is 3.4% of average load 0.328057 LDB: TIME 90394.9 LOAD: AVG 0.328057 MAX 0.352593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90394.9 LOAD: AVG 0.328057 MAX 0.352593 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90394.9 LOAD: AVG 0.328057 MAX 0.345896 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90394.9 LDB: =============== DONE WITH MIGRATION ================ 90394.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48436500 -85.6622 258.224 -62.9698 258.224 144.955 196.818 -62.9698 196.818 42.1603 GPRESSURE: 48436500 29.5707 260.293 -168.759 122.939 196.38 -2.28448 -34.2374 166.256 -40.8425 PRESSAVG: 48436500 61.6031 -69.687 5.94171 -69.687 -70.5638 2.93158 5.94171 2.93158 5.64457 GPRESSAVG: 48436500 61.7553 -69.3576 5.2452 -68.9519 -68.6969 3.99715 6.93556 3.02576 5.8409 TIMING: 48436500 CPU: 90395.7, 0.00916557/step Wall: 90395.7, 0.00916557/step, 3.98066 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48436500 1860.4283 10495.9093 6878.8076 99.7510 -81106.3574 569.7954 0.0000 0.0000 24333.0354 -36868.6304 309.2274 -61201.6658 -36690.6518 310.7332 33.8176 61.7028 350627.9881 -1.1054 -0.3669 PRESSURE: 48437000 148.687 -267.537 342.495 -267.537 112.227 188.18 342.495 188.18 155.817 GPRESSURE: 48437000 137.342 -333.629 324.328 -264.32 163.814 294.441 306.115 244.738 184.464 PRESSAVG: 48437000 2.39266 -106.066 -5.72183 -106.066 -38.142 -50.7224 -5.72183 -50.7224 18.9093 GPRESSAVG: 48437000 4.14527 -104.82 -5.75346 -107.162 -36.3106 -49.4679 -6.54441 -52.3342 19.2132 TIMING: 48437000 CPU: 90400.3, 0.00922287/step Wall: 90400.3, 0.00922287/step, 4.00426 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48437000 1908.3136 10365.6434 6916.5445 89.5947 -81228.9369 588.3679 0.0000 0.0000 24468.5790 -36891.8936 310.9499 -61360.4727 -36704.8343 310.8740 138.9106 161.8734 350027.6085 -5.6134 -4.3174 PRESSURE: 48437500 368.823 -47.1615 312.12 -47.1615 327.251 29.4122 312.12 29.4122 339.286 GPRESSURE: 48437500 490.025 -69.1558 391.252 -70.9154 440.484 132.52 355.799 247.9 253.464 PRESSAVG: 48437500 19.5741 -28.3732 -21.0996 -28.3732 7.9603 -13.7067 -21.0996 -13.7067 23.0324 GPRESSAVG: 48437500 19.9715 -28.2769 -21.7983 -28.0727 9.19804 -11.5434 -19.4982 -12.2153 22.3221 TIMING: 48437500 CPU: 90404.9, 0.00922156/step Wall: 90404.9, 0.00922156/step, 4.00241 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48437500 1910.5244 10389.1969 6896.4211 94.5462 -81693.8695 903.9164 0.0000 0.0000 24720.1017 -36779.1628 314.1463 -61499.2644 -36599.0576 311.1964 345.1200 394.6578 350116.4629 16.8556 17.1639 LDB: ============= START OF LOAD BALANCING ============== 90409.2 LDB: ============== END OF LOAD BALANCING =============== 90409.2 LDB: =============== DONE WITH MIGRATION ================ 90409.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90409.6 LDB: Largest compute 3083 load 0.045126 is 13.8% of average load 0.327003 LDB: Average compute 0.011216 is 3.4% of average load 0.327003 LDB: TIME 90409.6 LOAD: AVG 0.327003 MAX 0.353414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90409.6 LOAD: AVG 0.327003 MAX 0.353414 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90409.6 LOAD: AVG 0.327003 MAX 0.344579 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90409.6 LDB: =============== DONE WITH MIGRATION ================ 90409.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48438000 278.706 -71.3561 91.6444 -71.3561 540.71 -176.455 91.6444 -176.455 321.17 GPRESSURE: 48438000 393.537 -166.038 190.761 -164.069 558.053 -121.988 111.605 76.4759 279.76 PRESSAVG: 48438000 10.3388 -27.0443 35.8203 -27.0443 -1.50709 -16.5922 35.8203 -16.5922 -0.188138 GPRESSAVG: 48438000 10.9275 -27.0642 36.674 -26.7777 -2.32403 -16.9014 37.2613 -16.6944 0.118929 TIMING: 48438000 CPU: 90409.6, 0.00926036/step Wall: 90409.6, 0.00926037/step, 4.01797 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48438000 1925.1676 10572.2923 6898.6603 89.1870 -81498.1393 649.5098 0.0000 0.0000 24426.2987 -36937.0236 310.4126 -61363.3223 -36759.6476 311.3217 380.1953 410.4500 350418.9753 2.8812 2.9075 PRESSURE: 48438500 151.718 222.34 17.0899 222.34 30.4812 -126.712 17.0899 -126.712 -67.6918 GPRESSURE: 48438500 80.4557 111.451 197.485 139.261 71.6266 -64.335 -167.827 -0.371375 -29.0431 PRESSAVG: 48438500 3.09704 13.9093 2.22336 13.9093 -11.8273 -46.8359 2.22336 -46.8359 6.12628 GPRESSAVG: 48438500 2.06911 12.6318 2.63702 14.0705 -12.5453 -48.4869 1.82435 -44.187 5.62763 TIMING: 48438500 CPU: 90414.2, 0.00922418/step Wall: 90414.2, 0.00922418/step, 4.00099 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48438500 1891.6657 10526.4104 6836.5388 105.7432 -81651.9975 642.6337 0.0000 0.0000 24276.3469 -37372.6587 308.5070 -61649.0056 -37187.3847 310.1508 38.1691 41.0130 349624.8821 -0.8680 -1.6162 PRESSURE: 48439000 -279.441 -96.7379 51.9743 -96.7379 -281.671 217.067 51.9743 217.067 -242.811 GPRESSURE: 48439000 -332.957 -119.687 41.3299 -203.346 -308.917 101.729 73.6437 115.371 -145.716 PRESSAVG: 48439000 -9.35779 31.2208 -30.2885 31.2208 23.0688 -12.3375 -30.2885 -12.3375 13.8959 GPRESSAVG: 48439000 -10.0472 30.6674 -30.8936 32.6812 21.3308 -11.7112 -29.7849 -17.0431 15.5951 TIMING: 48439000 CPU: 90418.8, 0.00919545/step Wall: 90418.8, 0.00919545/step, 3.98725 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48439000 1957.5809 10537.2055 6923.5755 88.6131 -81449.8844 545.6690 0.0000 0.0000 24510.5270 -36886.7134 311.4830 -61397.2404 -36700.3817 310.4705 -267.9744 -262.5301 350677.2457 9.2023 8.9596 LDB: ============= START OF LOAD BALANCING ============== 90424 LDB: ============== END OF LOAD BALANCING =============== 90424 LDB: =============== DONE WITH MIGRATION ================ 90424 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90424.3 LDB: Largest compute 732 load 0.044141 is 13.5% of average load 0.326839 LDB: Average compute 0.011187 is 3.4% of average load 0.326839 LDB: TIME 90424.3 LOAD: AVG 0.326839 MAX 0.353598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90424.3 LOAD: AVG 0.326839 MAX 0.353598 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90424.3 LOAD: AVG 0.326839 MAX 0.344543 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90424.3 LDB: =============== DONE WITH MIGRATION ================ 90424.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48439500 322.727 -42.4617 -138.11 -42.4617 283.085 -88.2698 -138.11 -88.2698 -140.525 GPRESSURE: 48439500 267.604 61.335 -147.992 102.566 274.062 -6.47973 -106.473 -159.091 -60.8591 PRESSAVG: 48439500 10.1907 -2.67504 -40.7823 -2.67504 27.1185 14.9639 -40.7823 14.9639 9.91042 GPRESSAVG: 48439500 9.58106 0.352662 -41.9778 -0.970964 26.6264 14.8105 -42.3606 15.9375 7.00551 TIMING: 48439500 CPU: 90423.3, 0.00913194/step Wall: 90423.3, 0.00913194/step, 3.95844 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48439500 1913.8868 10388.7286 6949.3257 88.4115 -81424.2075 749.4209 0.0000 0.0000 24553.8569 -36780.5771 312.0336 -61334.4340 -36601.6813 311.7645 155.0957 160.2692 351785.8206 15.7399 14.4043 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 38.201 127.603 -255.403 127.603 178.918 8.41534 -255.403 8.41534 95.726 GPRESSURE: 48440000 260.085 339.77 -301.344 128.402 91.0759 97.0477 -114.259 70.2875 -8.06785 PRESSAVG: 48440000 -24.2755 46.3823 24.7834 46.3823 24.57 -54.1582 24.7834 -54.1582 10.4821 GPRESSAVG: 48440000 -24.063 45.2253 24.9293 46.2931 24.3316 -55.6424 25.2363 -54.2381 10.904 TIMING: 48440000 CPU: 90427.9, 0.00919474/step Wall: 90427.9, 0.00919474/step, 3.98439 hours remaining, 3950.851562 MB of memory 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 1904.6868 10552.6584 6893.7881 97.4494 -81264.2504 651.1589 0.0000 0.0000 24336.0573 -36828.4514 309.2658 -61164.5087 -36658.7776 312.0915 104.2818 114.3644 350671.8544 3.5922 3.7242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48440000 PRESSURE: 48440500 -96.0219 61.6479 101.389 61.6479 -181.301 15.5669 101.389 15.5669 335.618 GPRESSURE: 48440500 -41.1351 133.171 -11.9283 130.375 -228.754 130.917 22.5435 -150.907 384.603 PRESSAVG: 48440500 6.07457 40.7236 -22.9083 40.7236 -18.8994 -23.4986 -22.9083 -23.4986 8.17142 GPRESSAVG: 48440500 8.0263 40.9218 -23.2419 41.5265 -19.8459 -23.8307 -24.1242 -21.2723 8.43614 TIMING: 48440500 CPU: 90432.5, 0.00920957/step Wall: 90432.5, 0.00920957/step, 3.98954 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48440500 1903.4102 10315.8855 6874.8231 88.0524 -81164.9124 574.7831 0.0000 0.0000 24502.2798 -36905.6784 311.3782 -61407.9581 -36728.9077 310.6019 19.4317 38.2382 350015.9016 -1.5511 -1.1278 LDB: ============= START OF LOAD BALANCING ============== 90438.7 LDB: ============== END OF LOAD BALANCING =============== 90438.7 LDB: =============== DONE WITH MIGRATION ================ 90438.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90439.1 LDB: Largest compute 454 load 0.045086 is 13.8% of average load 0.326652 LDB: Average compute 0.011192 is 3.4% of average load 0.326652 LDB: TIME 90439.1 LOAD: AVG 0.326652 MAX 0.358369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90439.1 LOAD: AVG 0.326652 MAX 0.358369 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90439.1 LOAD: AVG 0.326652 MAX 0.344347 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90439.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90439.1 PRESSURE: 48441000 -174.548 -73.9916 12.6883 -73.9916 434.174 138.299 12.6883 138.299 259.939 GPRESSURE: 48441000 -100.524 -37.9228 176.818 -14.2019 460.619 23.1848 67.5998 144.27 136.628 PRESSAVG: 48441000 41.5479 -42.2931 -55.9191 -42.2931 -51.0427 -35.955 -55.9191 -35.955 25.7538 GPRESSAVG: 48441000 41.5091 -42.1378 -54.8337 -41.5756 -50.599 -34.2689 -56.0782 -34.8439 23.4651 TIMING: 48441000 CPU: 90437.2, 0.00929066/step Wall: 90437.2, 0.00929066/step, 4.02337 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48441000 1883.3518 10453.0767 6969.1783 92.0660 -81270.8604 762.9548 0.0000 0.0000 24210.3614 -36899.8715 307.6684 -61110.2329 -36729.3193 310.7830 173.1885 165.5740 351635.1086 5.4196 4.7917 PRESSURE: 48441500 -111.205 8.0424 -156.405 8.0424 -169.483 -177.674 -156.405 -177.674 275.105 GPRESSURE: 48441500 -177.046 -67.985 -161.989 -57.3639 -1.52951 -328.683 -186.094 13.8323 215.959 PRESSAVG: 48441500 -28.7063 0.734554 -20.7112 0.734554 22.9376 59.5942 -20.7112 59.5942 17.4025 GPRESSAVG: 48441500 -26.483 -1.26243 -21.0862 -0.19322 21.2629 60.8293 -17.8879 59.2002 17.2912 TIMING: 48441500 CPU: 90441.8, 0.00920615/step Wall: 90441.8, 0.00920615/step, 3.9855 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48441500 1909.0452 10520.4774 6886.9135 76.5738 -81181.4075 683.9589 0.0000 0.0000 24304.9421 -36799.4966 308.8704 -61104.4387 -36621.2262 309.8014 -1.8609 12.4612 350882.1009 3.8779 4.0237 PRESSURE: 48442000 272.144 -59.2332 241.495 -59.2332 621.527 -94.7179 241.495 -94.7179 -44.4776 GPRESSURE: 48442000 479.799 83.9047 237.793 -175.816 572.675 -153.405 209.922 -138.193 -47.6711 PRESSAVG: 48442000 8.16367 12.5308 33.3786 12.5308 21.682 23.0449 33.3786 23.0449 16.7666 GPRESSAVG: 48442000 7.59184 13.3342 35.5895 13.4615 22.0395 23.6155 31.3399 21.4779 18.0383 TIMING: 48442000 CPU: 90446.4, 0.00920592/step Wall: 90446.4, 0.00920592/step, 3.98412 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48442000 1938.6212 10528.7224 6900.8389 82.2213 -81304.4233 760.0189 0.0000 0.0000 24512.0413 -36581.9592 311.5022 -61094.0005 -36403.1664 311.0798 283.0644 334.9341 350771.7272 15.5374 15.8899 PRESSURE: 48442500 -141.021 -108.577 199.54 -108.577 -14.4309 219.15 199.54 219.15 -25.8222 GPRESSURE: 48442500 -44.3118 -113.152 95.8143 -83.7742 -25.8819 253.249 115.387 18.2769 -94.7227 PRESSAVG: 48442500 -8.6101 -14.9775 -5.37635 -14.9775 44.4671 14.7002 -5.37635 14.7002 -29.5882 GPRESSAVG: 48442500 -9.3279 -15.3621 -5.36693 -13.8153 44.8478 14.8793 -5.96883 15.4328 -29.1832 TIMING: 48442500 CPU: 90451, 0.00915192/step Wall: 90451, 0.00915192/step, 3.95948 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48442500 1938.3756 10423.3963 6914.5994 80.3593 -81393.7689 652.1920 0.0000 0.0000 24539.9041 -36844.9421 311.8563 -61384.8463 -36669.2570 311.4587 -60.4246 -54.9721 350714.9428 2.0896 2.1122 LDB: ============= START OF LOAD BALANCING ============== 90453.4 LDB: ============== END OF LOAD BALANCING =============== 90453.4 LDB: =============== DONE WITH MIGRATION ================ 90453.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90453.8 LDB: Largest compute 1084 load 0.041042 is 12.5% of average load 0.328216 LDB: Average compute 0.011196 is 3.4% of average load 0.328216 LDB: TIME 90453.8 LOAD: AVG 0.328216 MAX 0.350956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90453.8 LOAD: AVG 0.328216 MAX 0.350956 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90453.8 LOAD: AVG 0.328216 MAX 0.345821 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90453.8 LDB: =============== DONE WITH MIGRATION ================ 90453.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48443000 110.511 143.505 -91.2732 143.505 -46.7708 -52.4468 -91.2732 -52.4468 268.408 GPRESSURE: 48443000 64.2692 192.107 -230.891 16.2952 57.1171 27.3341 -1.88684 -126.828 263.576 PRESSAVG: 48443000 4.63118 13.7779 -10.5681 13.7779 3.27492 -0.986502 -10.5681 -0.986502 17.2837 GPRESSAVG: 48443000 1.59051 15.8007 -9.1569 13.2046 4.63658 1.46459 -11.7881 -2.22843 17.5449 TIMING: 48443000 CPU: 90455.6, 0.00922227/step Wall: 90455.6, 0.00922227/step, 3.98863 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48443000 1889.9365 10489.9539 6898.9429 95.6965 -81470.5021 694.9447 0.0000 0.0000 24304.5765 -37096.4510 308.8657 -61401.0276 -36926.7054 310.9432 110.7162 128.3208 349298.2124 8.3966 7.9240 PRESSURE: 48443500 240.762 367.515 -394.256 367.515 -21.8232 -103.977 -394.256 -103.977 -282.699 GPRESSURE: 48443500 225.189 294.513 -494.457 341.703 -22.6956 -40.3003 -398.641 55.4297 -243.021 PRESSAVG: 48443500 48.2279 18.5838 -42.7952 18.5838 -40.3287 -28.4979 -42.7952 -28.4979 -9.28728 GPRESSAVG: 48443500 48.4598 15.7127 -43.0411 17.884 -40.2552 -29.4121 -43.201 -27.6739 -9.5643 TIMING: 48443500 CPU: 90460.2, 0.00916454/step Wall: 90460.2, 0.00916454/step, 3.96239 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48443500 1920.2964 10470.6982 6856.5054 87.4201 -81418.6477 601.2651 0.0000 0.0000 24421.4539 -37061.0084 310.3510 -61482.4624 -36895.7725 309.9410 -21.2536 -13.5094 351148.6647 -0.4627 -0.4532 PRESSURE: 48444000 805.8 -27.2937 -13.9363 -27.2937 103.112 277.719 -13.9363 277.719 -97.4578 GPRESSURE: 48444000 699.976 -66.8332 -98.5512 -97.9098 202.341 223.881 58.7088 147.318 -37.4396 PRESSAVG: 48444000 90.4108 32.6745 17.4542 32.6745 -118.21 18.0874 17.4542 18.0874 1.83751 GPRESSAVG: 48444000 89.0966 33.233 17.8862 33.1618 -118.452 17.9 14.9857 18.7213 2.2516 TIMING: 48444000 CPU: 90464.7, 0.00917594/step Wall: 90464.7, 0.00917594/step, 3.96604 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48444000 1958.5603 10288.0675 6839.4641 99.7931 -81419.3602 805.3790 0.0000 0.0000 24480.3666 -36947.7295 311.0997 -61428.0961 -36775.1826 309.6961 270.4848 288.2927 349848.1847 -8.6538 -9.0346 LDB: ============= START OF LOAD BALANCING ============== 90468.1 LDB: ============== END OF LOAD BALANCING =============== 90468.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90468.1 LDB: ============= START OF LOAD BALANCING ============== 90468.5 LDB: Largest compute 3084 load 0.044555 is 13.6% of average load 0.327265 LDB: Average compute 0.011199 is 3.4% of average load 0.327265 LDB: TIME 90468.5 LOAD: AVG 0.327265 MAX 0.359825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90468.5 LOAD: AVG 0.327265 MAX 0.359825 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90468.5 LOAD: AVG 0.327265 MAX 0.34502 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90468.5 LDB: =============== DONE WITH MIGRATION ================ 90468.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48444500 -423.951 -33.2711 74.5153 -33.2711 34.7514 -1.27792 74.5153 -1.27792 -246.721 GPRESSURE: 48444500 -346.958 -119.507 32.9963 -137.473 45.5611 58.654 215.528 -22.3806 -286.156 PRESSAVG: 48444500 32.6817 -1.50425 -55.8595 -1.50425 1.28597 -24.9324 -55.8595 -24.9324 24.0694 GPRESSAVG: 48444500 34.8059 -1.84489 -56.7457 0.023273 0.721056 -25.332 -52.4299 -24.3793 23.6023 TIMING: 48444500 CPU: 90469.3, 0.00919829/step Wall: 90469.3, 0.00919829/step, 3.97443 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48444500 1925.2381 10504.8420 6900.5556 92.8457 -81318.4437 697.3943 0.0000 0.0000 24555.1668 -36642.4012 312.0503 -61197.5680 -36457.4867 311.0038 -211.9733 -195.8507 350904.9141 19.3457 19.7098 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 -25.8476 275.027 -30.5733 275.027 478.38 91.2682 -30.5733 91.2682 469.201 GPRESSURE: 48445000 181.97 207.762 -98.0358 300.695 370.038 173.914 -105.802 113.731 439.992 PRESSAVG: 48445000 21.0075 25.5871 -9.66933 25.5871 -35.4008 40.1218 -9.66933 40.1218 -33.2105 GPRESSAVG: 48445000 20.7245 24.0164 -9.40505 26.5359 -36.3887 40.1464 -10.845 40.3582 -32.8228 TIMING: 48445000 CPU: 90473.9, 0.00918753/step Wall: 90473.9, 0.00918753/step, 3.9685 hours remaining, 3950.851562 MB of memory 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 1907.0999 10498.6444 6905.1418 81.9332 -81293.0708 733.0328 0.0000 0.0000 24529.2015 -36638.0172 311.7203 -61167.2188 -36463.1433 312.0504 307.2446 330.6666 350939.0454 -15.8679 -16.1623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48445000 PRESSURE: 48445500 527.982 11.3835 31.2147 11.3835 30.5346 -98.8873 31.2147 -98.8873 99.8642 GPRESSURE: 48445500 456.84 -12.5545 26.1816 0.306661 217.585 -166.122 36.4761 -41.1975 54.6212 PRESSAVG: 48445500 87.6703 9.15061 0.878908 9.15061 -114.945 -59.5397 0.878908 -59.5397 14.1355 GPRESSAVG: 48445500 86.568 9.0901 1.27353 7.95536 -113.188 -58.2344 1.44989 -61.4047 13.6733 TIMING: 48445500 CPU: 90478.6, 0.00926347/step Wall: 90478.6, 0.00926347/step, 4.00002 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48445500 1910.1029 10480.9969 6861.3729 80.2959 -81441.9098 621.9715 0.0000 0.0000 24423.2006 -37063.9692 310.3732 -61487.1698 -36886.9203 310.9991 219.4603 243.0156 349525.8614 -4.3796 -4.3156 LDB: ============= START OF LOAD BALANCING ============== 90482.9 LDB: ============== END OF LOAD BALANCING =============== 90482.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90482.9 LDB: ============= START OF LOAD BALANCING ============== 90483.3 LDB: Largest compute 454 load 0.043615 is 13.3% of average load 0.328486 LDB: Average compute 0.011232 is 3.4% of average load 0.328486 LDB: TIME 90483.3 LOAD: AVG 0.328486 MAX 0.353132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90483.3 LOAD: AVG 0.328486 MAX 0.353132 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90483.3 LOAD: AVG 0.328486 MAX 0.34633 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90483.3 LDB: =============== DONE WITH MIGRATION ================ 90483.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48446000 36.1042 276.695 394.208 276.695 -212.799 -111.724 394.208 -111.724 -116.187 GPRESSURE: 48446000 135.77 302.753 424.285 132.535 -111.819 61.161 234.314 -191.212 -180.702 PRESSAVG: 48446000 67.0877 14.4199 1.53151 14.4199 19.079 -86.6387 1.53151 -86.6387 16.0289 GPRESSAVG: 48446000 66.2877 14.8976 1.11906 13.8816 18.3381 -86.9741 0.482911 -87.2551 16.8862 TIMING: 48446000 CPU: 90483.2, 0.00929521/step Wall: 90483.2, 0.00929521/step, 4.01243 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48446000 1899.8015 10384.3293 6876.8021 84.8541 -81417.1840 676.8470 0.0000 0.0000 24174.8966 -37319.6534 307.2177 -61494.5500 -37145.7943 309.0455 -97.6275 -52.2505 350755.3330 34.0652 33.8373 PRESSURE: 48446500 102.069 1.15014 315.09 1.15014 562.498 319.154 315.09 319.154 594.837 GPRESSURE: 48446500 26.7971 -53.3609 361.954 96.9399 661.2 264.331 384.666 395.54 658.778 PRESSAVG: 48446500 8.18478 20.0364 67.8221 20.0364 9.22503 -76.8544 67.8221 -76.8544 8.67682 GPRESSAVG: 48446500 8.26291 18.5385 67.9601 20.938 10.4714 -77.9461 69.4466 -76.222 8.11488 TIMING: 48446500 CPU: 90487.8, 0.00920825/step Wall: 90487.8, 0.00920825/step, 3.97362 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48446500 1895.3923 10426.5634 6899.1078 92.0764 -81602.7530 809.6675 0.0000 0.0000 24509.9962 -36969.9495 311.4762 -61479.9457 -36782.7177 309.1968 419.8012 448.9251 350109.2095 8.6955 8.9497 PRESSURE: 48447000 191.293 263.827 66.8146 263.827 115.235 64.9019 66.8146 64.9019 -277.126 GPRESSURE: 48447000 200.203 261.182 105.253 196.526 188.559 167.198 -67.6092 104.181 -230.343 PRESSAVG: 48447000 6.16677 16.3771 28.9105 16.3771 -5.98117 -57.0093 28.9105 -57.0093 8.84411 GPRESSAVG: 48447000 7.50676 14.7359 31.175 15.1899 -8.14427 -55.0649 28.5467 -56.4727 8.16602 TIMING: 48447000 CPU: 90492.4, 0.00915935/step Wall: 90492.4, 0.00915935/step, 3.95124 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48447000 1936.3746 10524.8161 6905.5584 104.7860 -81582.3796 745.0090 0.0000 0.0000 24373.6926 -36992.1431 309.7441 -61365.8357 -36820.7088 310.3186 9.8008 52.8060 350606.5241 3.0099 2.5095 LDB: ============= START OF LOAD BALANCING ============== 90497.6 LDB: ============== END OF LOAD BALANCING =============== 90497.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90497.6 LDB: ============= START OF LOAD BALANCING ============== 90498 LDB: Largest compute 656 load 0.043961 is 13.5% of average load 0.326802 LDB: Average compute 0.011205 is 3.4% of average load 0.326802 LDB: TIME 90498 LOAD: AVG 0.326802 MAX 0.352733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90498 LOAD: AVG 0.326802 MAX 0.352733 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90498 LOAD: AVG 0.326802 MAX 0.344456 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90498 LDB: =============== DONE WITH MIGRATION ================ 90498 Info: useSync: 1 useProxySync: 0 PRESSURE: 48447500 -215.104 -4.98099 -192.055 -4.98099 -481.156 110.209 -192.055 110.209 -10.158 GPRESSURE: 48447500 -240.111 -12.4976 -204.415 -1.09418 -421.998 247.244 -187.448 -139.094 89.6657 PRESSAVG: 48447500 -42.0163 20.9111 39.5538 20.9111 13.7443 -39.2892 39.5538 -39.2892 3.07194 GPRESSAVG: 48447500 -42.8768 18.5498 38.9885 22.1818 13.8732 -40.5776 40.4717 -39.7726 5.26968 TIMING: 48447500 CPU: 90497, 0.00921214/step Wall: 90497, 0.00921214/step, 3.97274 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48447500 1957.0540 10302.7767 6883.5063 90.1109 -81409.3284 598.5535 0.0000 0.0000 24512.6746 -37064.6523 311.5103 -61577.3269 -36885.5557 310.1562 -235.4724 -190.8145 351354.8734 -8.4000 -7.9113 PRESSURE: 48448000 -418.285 -202.647 -66.5721 -202.647 -294.329 74.7171 -66.5721 74.7171 -37.1603 GPRESSURE: 48448000 -424.441 -343.671 -110.722 -207.874 -270.002 126.825 -229.178 -90.6243 -16.7257 PRESSAVG: 48448000 61.0687 12.7875 56.8682 12.7875 -40.1096 39.7002 56.8682 39.7002 29.6328 GPRESSAVG: 48448000 62.5716 12.6089 56.6849 9.34445 -39.4632 40.8873 58.4285 36.0736 28.7484 TIMING: 48448000 CPU: 90501.6, 0.00918147/step Wall: 90501.6, 0.00918147/step, 3.95823 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48448000 1927.9126 10621.4827 6903.8978 80.2477 -81448.6129 532.3593 0.0000 0.0000 24502.4185 -36880.2946 311.3799 -61382.7130 -36695.1104 311.4515 -249.9249 -237.0562 350009.8701 16.8640 17.2856 PRESSURE: 48448500 4.65281 -194.205 -112.943 -194.205 -618.527 -172.419 -112.943 -172.419 -174.085 GPRESSURE: 48448500 -137.221 -185.353 -197.855 -255.171 -519.395 -115.967 -6.13884 -149.357 -52.0705 PRESSAVG: 48448500 -75.0702 51.737 16.8338 51.737 36.3171 52.8629 16.8338 52.8629 3.81429 GPRESSAVG: 48448500 -75.5689 52.4398 17.8916 52.4553 37.3087 51.0543 15.7566 54.6218 4.55503 TIMING: 48448500 CPU: 90506.2, 0.00923878/step Wall: 90506.2, 0.00923878/step, 3.98166 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48448500 1899.2293 10614.3003 6895.2058 95.5706 -81287.5415 642.0622 0.0000 0.0000 24464.9462 -36676.2273 310.9037 -61141.1735 -36497.2241 311.6655 -262.6533 -236.2289 350266.7306 -11.6463 -11.2351 LDB: ============= START OF LOAD BALANCING ============== 90512.4 LDB: ============== END OF LOAD BALANCING =============== 90512.4 LDB: =============== DONE WITH MIGRATION ================ 90512.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90512.7 LDB: Largest compute 1084 load 0.042911 is 13.1% of average load 0.327711 LDB: Average compute 0.011222 is 3.4% of average load 0.327711 LDB: TIME 90512.7 LOAD: AVG 0.327711 MAX 0.354722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90512.7 LOAD: AVG 0.327711 MAX 0.354722 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90512.7 LOAD: AVG 0.327711 MAX 0.3449 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90512.7 LDB: =============== DONE WITH MIGRATION ================ 90512.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48449000 287.014 -198.133 27.8026 -198.133 582.997 193.108 27.8026 193.108 843.984 GPRESSURE: 48449000 458.894 -92.8771 70.3531 -161.312 415.201 229.902 -40.7355 293.478 869.725 PRESSAVG: 48449000 -25.3782 -30.0698 75.2677 -30.0698 -8.80692 -1.56192 75.2677 -1.56192 25.5158 GPRESSAVG: 48449000 -25.794 -27.5901 73.5733 -32.7537 -6.29276 -4.19699 75.6684 -0.85535 25.9033 TIMING: 48449000 CPU: 90510.8, 0.00923924/step Wall: 90510.8, 0.00923924/step, 3.98057 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48449000 1870.9749 10533.4435 6851.8869 94.8112 -81370.9639 623.0161 0.0000 0.0000 24665.6821 -36731.1492 313.4547 -61396.8313 -36545.0275 312.2351 571.3316 581.2733 350790.2180 -2.8898 -2.0612 PRESSURE: 48449500 -159.487 -273.346 -51.1793 -273.346 -208.475 30.6213 -51.1793 30.6213 327.382 GPRESSURE: 48449500 8.17893 -350.241 196.036 -48.663 -148.953 -12.4684 -324.355 -23.1618 267.228 PRESSAVG: 48449500 20.7554 29.6878 33.2945 29.6878 -57.1849 -35.4304 33.2945 -35.4304 -4.19528 GPRESSAVG: 48449500 22.103 29.5133 32.9254 28.712 -58.3103 -33.0286 33.663 -37.3977 -3.99108 TIMING: 48449500 CPU: 90515.4, 0.00919837/step Wall: 90515.4, 0.00919837/step, 3.96169 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48449500 1887.8864 10470.7743 6897.0826 83.4402 -81299.3679 517.2240 0.0000 0.0000 24471.2413 -36971.7191 310.9837 -61442.9605 -36789.9929 311.0059 -13.5267 42.1514 351925.7531 -13.5416 -13.3995 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 180.496 20.3679 129.283 20.3679 -409.718 -130.666 129.283 -130.666 -309.793 GPRESSURE: 48450000 20.9253 110.182 172.965 -115.636 -451.261 -184.584 91.7675 -53.5321 -185.629 PRESSAVG: 48450000 8.85683 -70.7811 -4.07919 -70.7811 -2.99017 -44.2934 -4.07919 -44.2934 -11.105 GPRESSAVG: 48450000 6.90909 -67.9626 -4.85983 -71.1039 -2.92501 -43.4125 -4.47258 -42.595 -9.49289 TIMING: 48450000 CPU: 90520, 0.00915725/step Wall: 90520, 0.00915726/step, 3.94271 hours remaining, 3950.851562 MB of memory 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 1892.1129 10540.1859 6852.0236 90.9992 -81550.1667 731.1803 0.0000 0.0000 24374.6319 -37069.0328 309.7560 -61443.6647 -36891.0917 309.8682 -179.6719 -205.3215 351921.3496 -1.7461 -1.8363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48450000 PRESSURE: 48450500 -228.121 38.6563 8.88821 38.6563 34.1481 -172.158 8.88821 -172.158 -208.304 GPRESSURE: 48450500 -135.264 90.8908 56.3157 38.6035 -38.6083 -212.82 -46.9697 -29.9178 -183.087 PRESSAVG: 48450500 -3.77233 -44.6657 -14.9013 -44.6657 -8.41013 -1.69979 -14.9013 -1.69979 -36.2799 GPRESSAVG: 48450500 -2.21001 -47.1333 -14.732 -45.1265 -10.5949 -2.11675 -17.5141 -0.288904 -37.3143 TIMING: 48450500 CPU: 90524.6, 0.00924563/step Wall: 90524.6, 0.00924563/step, 3.97947 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48450500 1910.7859 10431.1540 6836.8068 94.8481 -81578.1498 715.5719 0.0000 0.0000 24377.5016 -37211.4815 309.7925 -61588.9830 -37048.9121 310.9932 -134.0923 -118.9865 350052.4614 -16.1541 -16.7064 LDB: ============= START OF LOAD BALANCING ============== 90527.1 LDB: ============== END OF LOAD BALANCING =============== 90527.1 LDB: =============== DONE WITH MIGRATION ================ 90527.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90527.5 LDB: Largest compute 732 load 0.042727 is 13.0% of average load 0.327807 LDB: Average compute 0.011216 is 3.4% of average load 0.327807 LDB: TIME 90527.5 LOAD: AVG 0.327807 MAX 0.353346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90527.5 LOAD: AVG 0.327807 MAX 0.353346 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90527.5 LOAD: AVG 0.327807 MAX 0.345368 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90527.5 LDB: =============== DONE WITH MIGRATION ================ 90527.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48451000 -192.258 122.192 310.547 122.192 -414.031 14.6324 310.547 14.6324 -374.949 GPRESSURE: 48451000 -330.257 121.058 346.477 121.225 -288.381 74.9005 192.408 76.3319 -355.795 PRESSAVG: 48451000 60.8231 -32.2913 67.5212 -32.2913 -26.3185 10.2239 67.5212 10.2239 34.5555 GPRESSAVG: 48451000 59.1572 -32.6917 69.0157 -32.6272 -25.9962 8.81834 69.2272 10.9898 35.7278 TIMING: 48451000 CPU: 90529.3, 0.00926206/step Wall: 90529.3, 0.00926206/step, 3.98526 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48451000 1915.8701 10525.3834 6886.8966 93.8177 -81494.7911 490.4825 0.0000 0.0000 24456.2462 -37126.0946 310.7932 -61582.3408 -36948.1203 309.8390 -327.0794 -324.8109 349317.2845 23.0200 22.9629 PRESSURE: 48451500 -100.349 95.8682 -11.9687 95.8682 377.664 21.3958 -11.9687 21.3958 -618.22 GPRESSURE: 48451500 47.4832 216.962 -10.7824 227.697 215.006 -4.79811 21.967 161.569 -576.001 PRESSAVG: 48451500 94.8882 -48.2202 61.6373 -48.2202 -56.2382 -41.17 61.6373 -41.17 -14.5842 GPRESSAVG: 48451500 96.6583 -48.5414 60.1992 -50.4416 -56.3325 -41.867 61.0458 -39.3663 -13.9006 TIMING: 48451500 CPU: 90533.9, 0.00920116/step Wall: 90533.9, 0.00920117/step, 3.95778 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48451500 1953.9644 10457.8519 6886.3644 90.6507 -81727.3682 505.7446 0.0000 0.0000 24427.0929 -37405.6994 310.4227 -61832.7923 -37234.8919 309.7091 -113.6349 -104.5038 349079.4432 8.0220 8.8084 PRESSURE: 48452000 99.3875 -40.4514 -402.76 -40.4514 151.831 -85.2838 -402.76 -85.2838 166.86 GPRESSURE: 48452000 3.04728 31.1249 -232.057 19.1578 124.645 -118.769 -447.891 -0.748641 268.895 PRESSAVG: 48452000 -43.9776 -43.8369 53.1148 -43.8369 52.9347 -88.5595 53.1148 -88.5595 0.825597 GPRESSAVG: 48452000 -45.8602 -44.5433 55.0476 -43.6865 54.2542 -87.6412 52.7925 -90.803 -0.452735 TIMING: 48452000 CPU: 90538.5, 0.00922182/step Wall: 90538.5, 0.00922182/step, 3.96538 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48452000 1911.0838 10569.2700 6909.5981 97.6194 -81518.5261 593.4861 0.0000 0.0000 24220.1520 -37217.3167 307.7928 -61437.4687 -37051.3357 309.1644 139.3595 132.1956 351879.3157 3.2609 2.6471 LDB: ============= START OF LOAD BALANCING ============== 90541.9 LDB: ============== END OF LOAD BALANCING =============== 90541.9 LDB: =============== DONE WITH MIGRATION ================ 90541.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90542.2 LDB: Largest compute 1744 load 0.042133 is 12.9% of average load 0.327066 LDB: Average compute 0.011182 is 3.4% of average load 0.327066 LDB: TIME 90542.2 LOAD: AVG 0.327066 MAX 0.353334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90542.2 LOAD: AVG 0.327066 MAX 0.353334 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90542.2 LOAD: AVG 0.327066 MAX 0.344804 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90542.2 LDB: =============== DONE WITH MIGRATION ================ 90542.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48452500 535.423 50.6267 -170.324 50.6267 85.3455 -151.533 -170.324 -151.533 280.993 GPRESSURE: 48452500 479.528 2.10189 -88.3571 87.6024 233.108 -243.089 -0.970366 -142.813 269.634 PRESSAVG: 48452500 -9.42941 -61.6219 -54.089 -61.6219 8.49296 -69.9035 -54.089 -69.9035 16.2252 GPRESSAVG: 48452500 -10.7759 -61.9109 -53.9042 -62.0979 7.75442 -70.2696 -54.1009 -67.3785 16.5578 TIMING: 48452500 CPU: 90543.1, 0.0092261/step Wall: 90543.1, 0.0092261/step, 3.96594 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48452500 1900.1299 10386.6064 6891.8055 92.8378 -81771.2282 622.6621 0.0000 0.0000 24432.8955 -37444.2911 310.4964 -61877.1865 -37267.0571 309.2168 300.5872 327.4234 347861.0610 5.0962 4.5121 PRESSURE: 48453000 -61.1768 -85.9558 127.409 -85.9558 -73.291 121.572 127.409 121.572 640.312 GPRESSURE: 48453000 77.0887 -104.242 51.1823 292.24 -65.8239 2.4963 43.3286 279.431 532.868 PRESSAVG: 48453000 -36.6304 -23.9378 -7.03817 -23.9378 50.7414 30.1186 -7.03817 30.1186 5.85527 GPRESSAVG: 48453000 -35.5057 -24.1695 -5.9586 -24.0152 50.4437 31.3 -7.76161 29.7872 4.89342 TIMING: 48453000 CPU: 90547.7, 0.00918739/step Wall: 90547.7, 0.00918739/step, 3.94802 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48453000 1903.0062 10360.4657 6865.3786 92.7280 -81494.4651 650.3240 0.0000 0.0000 24376.0390 -37246.5236 309.7739 -61622.5625 -37066.9334 308.6268 168.6146 181.3777 349989.0450 6.6554 6.6105 PRESSURE: 48453500 167.166 -36.1971 -45.978 -36.1971 -137.474 -52.9933 -45.978 -52.9933 247.716 GPRESSURE: 48453500 135.754 -61.8172 -28.6512 0.0973892 -26.4954 -63.5342 -53.0319 -17.7273 166.824 PRESSAVG: 48453500 -5.98297 -49.9783 0.0648411 -49.9783 11.4283 -54.8102 0.0648411 -54.8102 -5.33381 GPRESSAVG: 48453500 -7.64508 -48.5688 1.14141 -49.4774 10.5623 -54.5632 0.863268 -56.1505 -4.06045 TIMING: 48453500 CPU: 90552.3, 0.00916747/step Wall: 90552.3, 0.00916747/step, 3.93819 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48453500 1880.9052 10481.4625 6901.3126 96.4033 -81292.2700 539.4393 0.0000 0.0000 24572.0972 -36820.6502 312.2654 -61392.7473 -36637.3377 311.2254 92.4693 92.0276 349853.4135 0.0372 -0.3811 LDB: ============= START OF LOAD BALANCING ============== 90556.6 LDB: ============== END OF LOAD BALANCING =============== 90556.6 LDB: =============== DONE WITH MIGRATION ================ 90556.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90556.9 LDB: Largest compute 3084 load 0.045180 is 13.7% of average load 0.329809 LDB: Average compute 0.011268 is 3.4% of average load 0.329809 LDB: TIME 90556.9 LOAD: AVG 0.329809 MAX 0.356777 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90556.9 LOAD: AVG 0.329809 MAX 0.356777 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90556.9 LOAD: AVG 0.329809 MAX 0.347603 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90556.9 LDB: =============== DONE WITH MIGRATION ================ 90557 Info: useSync: 1 useProxySync: 0 PRESSURE: 48454000 194.57 -104.094 -125.347 -104.094 423.794 -212.67 -125.347 -212.67 -95.8306 GPRESSURE: 48454000 247.092 -175.767 -182.745 -131.256 206.552 -300.648 -165.318 -396.603 91.3102 PRESSAVG: 48454000 31.0384 -59.603 -94.6119 -59.603 -14.9715 -19.4603 -94.6119 -19.4603 -18.2637 GPRESSAVG: 48454000 29.5953 -58.8109 -94.1539 -59.2078 -14.1145 -20.4762 -94.5077 -18.2555 -17.51 TIMING: 48454000 CPU: 90556.9, 0.00921405/step Wall: 90556.9, 0.00921405/step, 3.95692 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48454000 1908.1318 10434.1404 6852.9953 83.0588 -81143.6971 578.8012 0.0000 0.0000 24470.0667 -36816.5027 310.9688 -61286.5694 -36630.7813 311.2979 174.1778 181.6514 350747.6908 -0.7323 -0.6764 PRESSURE: 48454500 114.83 -44.0235 151.395 -44.0235 -177.525 -102.689 151.395 -102.689 -342.692 GPRESSURE: 48454500 96.2588 259.992 225.245 -76.0906 -84.0669 -112.233 196.489 229.746 -421.307 PRESSAVG: 48454500 0.032895 -56.9086 -43.1674 -56.9086 -58.0492 11.8312 -43.1674 11.8312 36.5205 GPRESSAVG: 48454500 -0.332927 -57.9789 -44.1466 -57.0739 -57.8651 10.9912 -43.4886 11.7822 34.5611 TIMING: 48454500 CPU: 90561.5, 0.00918127/step Wall: 90561.5, 0.00918127/step, 3.94157 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48454500 1869.2421 10415.7056 6863.5029 106.0900 -81344.1935 528.7837 0.0000 0.0000 24541.0643 -37019.8048 311.8710 -61560.8691 -36841.8675 310.9659 -135.1290 -136.3717 350551.2758 -7.1653 -7.8790 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 -47.9019 144.768 343.191 144.768 238.973 118.478 343.191 118.478 -228.722 GPRESSURE: 48455000 -1.81929 132.181 231.018 120.211 280.335 166.637 266.97 -114.474 -238.85 PRESSAVG: 48455000 11.4012 -7.47647 54.4615 -7.47647 12.1572 -52.4717 54.4615 -52.4717 -17.9284 GPRESSAVG: 48455000 11.1603 -7.12888 55.1409 -7.87259 13.7684 -52.154 53.4836 -53.0968 -18.6264 TIMING: 48455000 CPU: 90566.1, 0.00923655/step Wall: 90566.1, 0.00923656/step, 3.96402 hours remaining, 3950.851562 MB of memory 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 1890.0807 10444.5384 6896.0554 81.4445 -80809.7025 454.2242 0.0000 0.0000 24242.9884 -36800.3710 308.0831 -61043.3594 -36624.0146 311.0733 -12.5501 13.2220 352306.9762 1.8766 2.1008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48455000 LDB: ============= START OF LOAD BALANCING ============== 90571.3 LDB: ============== END OF LOAD BALANCING =============== 90571.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90571.3 LDB: ============= START OF LOAD BALANCING ============== 90571.7 LDB: Largest compute 798 load 0.043509 is 13.3% of average load 0.327909 LDB: Average compute 0.011229 is 3.4% of average load 0.327909 LDB: TIME 90571.7 LOAD: AVG 0.327909 MAX 0.352399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90571.7 LOAD: AVG 0.327909 MAX 0.352399 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90571.7 LOAD: AVG 0.327909 MAX 0.345356 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90571.7 LDB: =============== DONE WITH MIGRATION ================ 90571.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48455500 222.493 -198.901 237.802 -198.901 -188.113 -64.6777 237.802 -64.6777 -195.174 GPRESSURE: 48455500 266.157 -244.337 123.152 -109.633 -206.68 -240.033 252.737 -227.683 -174.048 PRESSAVG: 48455500 50.5253 -26.4435 -32.5202 -26.4435 -2.11394 -44.4743 -32.5202 -44.4743 -20.2186 GPRESSAVG: 48455500 52.132 -26.6347 -31.7382 -24.7573 -3.56872 -42.8219 -33.9433 -46.2255 -20.049 TIMING: 48455500 CPU: 90570.7, 0.0092111/step Wall: 90570.7, 0.0092111/step, 3.95182 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48455500 1878.8954 10357.9966 6846.3688 89.2718 -80933.6259 436.2749 0.0000 0.0000 24318.2044 -37006.6141 309.0389 -61324.8185 -36830.3879 310.4244 -53.5979 -38.1905 348633.8909 9.3976 9.5048 PRESSURE: 48456000 -298.599 67.9616 54.0726 67.9616 -25.9044 -339.391 54.0726 -339.391 -497.028 GPRESSURE: 48456000 -217.855 209.221 -98.7273 155.186 -45.661 -344.218 77.8718 -256.457 -486.156 PRESSAVG: 48456000 3.98492 -23.4686 -12.9899 -23.4686 15.4264 -8.40745 -12.9899 -8.40745 -20.4264 GPRESSAVG: 48456000 3.8487 -25.723 -12.8245 -21.0492 15.1384 -8.08969 -13.4229 -8.21325 -21.321 TIMING: 48456000 CPU: 90575.3, 0.00915688/step Wall: 90575.3, 0.00915688/step, 3.92728 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48456000 1918.9268 10303.6219 6867.9756 86.2237 -81010.2810 503.9451 0.0000 0.0000 24446.8129 -36882.7749 310.6733 -61329.5878 -36705.2215 310.1014 -273.8437 -249.8905 350744.1985 -0.3384 -0.7780 PRESSURE: 48456500 91.0038 134.131 48.0574 134.131 -82.9672 -115.869 48.0574 -115.869 71.1022 GPRESSURE: 48456500 153.662 179.835 -95.7106 252.207 -186.073 57.8429 102.007 -138.057 147.591 PRESSAVG: 48456500 30.8642 0.159799 40.7737 0.159799 20.0667 28.1517 40.7737 28.1517 18.6876 GPRESSAVG: 48456500 29.4755 0.515961 39.1505 -0.340388 21.6229 28.8897 43.6453 28.3734 17.7773 TIMING: 48456500 CPU: 90579.9, 0.00916642/step Wall: 90579.9, 0.00916642/step, 3.9301 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48456500 1882.5703 10454.5202 6877.0102 90.7710 -81394.7894 490.4471 0.0000 0.0000 24501.4978 -37097.9729 311.3682 -61599.4707 -36930.2904 310.6743 26.3796 38.3932 349392.6618 23.2061 22.9586 LDB: ============= START OF LOAD BALANCING ============== 90586 LDB: ============== END OF LOAD BALANCING =============== 90586 LDB: =============== DONE WITH MIGRATION ================ 90586 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90586.4 LDB: Largest compute 3083 load 0.040382 is 12.3% of average load 0.329182 LDB: Average compute 0.011255 is 3.4% of average load 0.329182 LDB: TIME 90586.4 LOAD: AVG 0.329182 MAX 0.351481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90586.4 LOAD: AVG 0.329182 MAX 0.351481 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90586.4 LOAD: AVG 0.329182 MAX 0.346716 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90586.4 LDB: =============== DONE WITH MIGRATION ================ 90586.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48457000 -208.789 280.943 166.995 280.943 23.8649 -92.0664 166.995 -92.0664 -223.429 GPRESSURE: 48457000 -131.016 139.927 142.688 172.003 -177.066 107.392 256.495 -32.0431 -143.218 PRESSAVG: 48457000 51.5946 -36.5718 26.5033 -36.5718 -62.1657 37.8778 26.5033 37.8778 -1.64323 GPRESSAVG: 48457000 50.3018 -34.4999 27.9537 -37.8982 -63.3188 39.1834 27.6062 37.8798 -1.41251 TIMING: 48457000 CPU: 90584.5, 0.0092358/step Wall: 90584.5, 0.0092358/step, 3.95857 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48457000 1969.5636 10353.3716 6869.5603 102.9497 -81396.9180 588.0134 0.0000 0.0000 24426.9398 -37086.5195 310.4207 -61513.4593 -36913.0192 308.7787 -136.1179 -150.4335 349474.7251 -4.0714 -4.8098 PRESSURE: 48457500 143.975 -191.679 -213.779 -191.679 33.2636 -277.199 -213.779 -277.199 408.683 GPRESSURE: 48457500 56.9081 -230.178 -89.3261 -212.058 129.759 -98.4545 -7.51612 -281.829 470.618 PRESSAVG: 48457500 28.8916 -33.7442 58.7138 -33.7442 -31.9508 34.639 58.7138 34.639 -26.4686 GPRESSAVG: 48457500 28.369 -35.3334 59.2801 -31.6542 -33.0411 34.5487 60.3174 33.5603 -25.9298 TIMING: 48457500 CPU: 90589.1, 0.00924465/step Wall: 90589.1, 0.00924465/step, 3.96107 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48457500 1942.7628 10395.5978 6882.2081 98.6419 -81219.1773 535.8114 0.0000 0.0000 24270.2550 -37093.9002 308.4296 -61364.1552 -36919.9363 309.7729 195.3070 219.0950 349439.1373 -9.8426 -10.2006 PRESSURE: 48458000 2.76332 154.581 -349.83 154.581 -460.139 -267.308 -349.83 -267.308 -281.207 GPRESSURE: 48458000 -16.7067 87.7216 -304.781 216.054 -430.458 -377.208 -334.009 -240.577 -221.232 PRESSAVG: 48458000 15.3643 -47.7615 36.7767 -47.7615 -42.0989 -33.3243 36.7767 -33.3243 14.7219 GPRESSAVG: 48458000 15.6625 -45.9849 36.8916 -47.3368 -44.2309 -33.1758 36.0909 -32.0806 14.517 TIMING: 48458000 CPU: 90593.7, 0.00922601/step Wall: 90593.7, 0.00922601/step, 3.95181 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48458000 1892.2557 10467.7618 6912.7413 86.4046 -81446.4107 583.0248 0.0000 0.0000 24465.5508 -37038.6718 310.9114 -61504.2227 -36861.8998 309.6277 -246.1943 -222.7990 350095.7386 -4.0042 -4.6838 PRESSURE: 48458500 -145.326 -295.65 -524.901 -295.65 -275.571 -2.97823 -524.901 -2.97823 137.788 GPRESSURE: 48458500 -130.67 -452.357 -489.033 -114.091 -248.227 39.7166 -286.383 7.8302 101.329 PRESSAVG: 48458500 33.847 -50.0639 -9.42328 -50.0639 -35.1148 -31.475 -9.42328 -31.475 14.965 GPRESSAVG: 48458500 33.9228 -50.7778 -8.19415 -46.693 -34.6137 -31.5754 -11.3848 -31.8864 14.8155 TIMING: 48458500 CPU: 90598.3, 0.00921311/step Wall: 90598.3, 0.00921311/step, 3.945 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48458500 1974.2205 10474.0740 6913.6694 96.7439 -81380.8260 461.4556 0.0000 0.0000 24404.1279 -37056.5346 310.1308 -61460.6625 -36881.4680 310.5796 -94.3695 -92.5228 349238.4197 4.5658 4.7082 LDB: ============= START OF LOAD BALANCING ============== 90600.8 LDB: ============== END OF LOAD BALANCING =============== 90600.8 LDB: =============== DONE WITH MIGRATION ================ 90600.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90601.1 LDB: Largest compute 3083 load 0.044038 is 13.4% of average load 0.329693 LDB: Average compute 0.011252 is 3.4% of average load 0.329693 LDB: TIME 90601.1 LOAD: AVG 0.329693 MAX 0.356196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90601.1 LOAD: AVG 0.329693 MAX 0.356196 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90601.1 LOAD: AVG 0.329693 MAX 0.347608 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90601.2 LDB: =============== DONE WITH MIGRATION ================ 90601.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48459000 -266.474 -393.783 33.6869 -393.783 -310.087 -142.403 33.6869 -142.403 60.0519 GPRESSURE: 48459000 -240.39 -586.189 37.2269 -296.827 -268.662 -119.639 39.5426 22.0262 65.0699 PRESSAVG: 48459000 32.407 -50.2376 -51.3075 -50.2376 -78.6971 -1.90517 -51.3075 -1.90517 -0.984734 GPRESSAVG: 48459000 32.4713 -50.0396 -51.1346 -50.7913 -78.3838 -0.771844 -48.9429 -3.39747 0.620529 TIMING: 48459000 CPU: 90603, 0.00930546/step Wall: 90603, 0.00930546/step, 3.98325 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48459000 1927.3044 10453.2198 6902.8432 89.2648 -81169.9760 391.9710 0.0000 0.0000 24416.0249 -36989.3479 310.2820 -61405.3728 -36812.2698 309.7751 -172.1697 -147.9940 350454.6806 -15.7583 -15.0973 PRESSURE: 48459500 -159.618 131.865 52.9536 131.865 -199.638 -343.671 52.9536 -343.671 -132.684 GPRESSURE: 48459500 -150.997 139.138 70.8494 41.0188 -133.017 -338.539 -110.313 -333.465 -204.711 PRESSAVG: 48459500 -7.16263 -53.0809 25.1694 -53.0809 -56.028 2.30187 25.1694 2.30187 -0.605261 GPRESSAVG: 48459500 -6.4186 -55.0882 24.8482 -54.9179 -57.5637 1.43229 27.3703 0.639632 0.410634 TIMING: 48459500 CPU: 90607.6, 0.00921369/step Wall: 90607.6, 0.00921369/step, 3.94269 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48459500 1919.2647 10605.9769 6893.1128 82.7839 -81296.4742 568.8715 0.0000 0.0000 24295.8625 -36930.6020 308.7550 -61226.4645 -36757.9255 311.1181 -163.9801 -162.9084 350099.3366 -21.2653 -21.1905 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 -47.0844 449.697 155.456 449.697 -357.217 34.8344 155.456 34.8344 397.622 GPRESSURE: 48460000 -21.4616 463.88 202.311 490.68 -326.965 150.27 280.179 -31.7178 491.323 PRESSAVG: 48460000 11.0565 -13.9809 -30.5207 -13.9809 -26.2693 -2.57495 -30.5207 -2.57495 -11.1659 GPRESSAVG: 48460000 11.6524 -13.0777 -29.666 -15.3339 -26.094 -2.72007 -30.3333 -0.396839 -10.8702 TIMING: 48460000 CPU: 90612.2, 0.00926468/step Wall: 90612.2, 0.00926468/step, 3.96322 hours remaining, 3950.851562 MB of memory 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 1864.4135 10520.0170 6879.2997 86.1513 -81493.8997 511.6298 0.0000 0.0000 24450.4680 -37181.9205 310.7197 -61632.3884 -37004.5266 311.1694 -2.2265 47.6321 349466.9634 -8.7929 -8.4373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48460000 LDB: ============= START OF LOAD BALANCING ============== 90615.6 LDB: ============== END OF LOAD BALANCING =============== 90615.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90615.6 LDB: ============= START OF LOAD BALANCING ============== 90616 LDB: Largest compute 3083 load 0.045061 is 13.7% of average load 0.329510 LDB: Average compute 0.011237 is 3.4% of average load 0.329510 LDB: TIME 90616 LOAD: AVG 0.32951 MAX 0.359405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90616 LOAD: AVG 0.32951 MAX 0.359405 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90616 LOAD: AVG 0.32951 MAX 0.347016 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90616 LDB: =============== DONE WITH MIGRATION ================ 90616 Info: useSync: 1 useProxySync: 0 PRESSURE: 48460500 459.135 261.078 -94.2475 261.078 620.76 200.62 -94.2475 200.62 492.961 GPRESSURE: 48460500 373.898 208.4 -25.029 198.355 544.742 127.077 -48.0887 11.1353 697.699 PRESSAVG: 48460500 -17.8711 -80.7226 2.77562 -80.7226 50.3066 16.9753 2.77562 16.9753 -3.18497 GPRESSAVG: 48460500 -18.3872 -81.2386 2.00647 -82.32 49.457 17.4378 2.5654 15.804 -3.11106 TIMING: 48460500 CPU: 90616.8, 0.00927914/step Wall: 90616.8, 0.00927914/step, 3.96812 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48460500 1820.1845 10321.8492 6791.1255 98.3284 -81397.4635 676.9800 0.0000 0.0000 24438.5542 -37250.4416 310.5683 -61688.9959 -37067.8646 309.6363 524.2855 538.7796 349961.8843 9.7502 9.3196 PRESSURE: 48461000 -230.351 234.664 -61.1715 234.664 71.6188 -26.537 -61.1715 -26.537 -436.168 GPRESSURE: 48461000 -231.599 212.274 24.1098 149.415 53.453 -110.867 -76.0264 142.638 -425.497 PRESSAVG: 48461000 -59.7642 12.161 -52.59 12.161 47.5381 -32.9654 -52.59 -32.9654 13.0832 GPRESSAVG: 48461000 -59.8822 11.3744 -54.6373 12.533 48.0028 -34.2256 -51.4817 -31.4441 13.2784 TIMING: 48461000 CPU: 90621.4, 0.00917293/step Wall: 90621.4, 0.00917293/step, 3.92143 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48461000 1929.3688 10435.7997 6868.2849 87.2232 -81447.8101 624.2370 0.0000 0.0000 24422.7658 -37080.1307 310.3677 -61502.8965 -36904.5420 309.9865 -198.2999 -201.2142 350436.5787 0.2857 0.4663 PRESSURE: 48461500 -245.52 -81.7494 -157.473 -81.7494 -269.556 -7.41628 -157.473 -7.41628 -14.4278 GPRESSURE: 48461500 -159.955 52.5559 -143.015 -224.952 -249.585 -44.4604 -167.391 -161.969 -120.414 PRESSAVG: 48461500 -39.0009 -25.4587 -16.8905 -25.4587 39.8711 -18.6271 -16.8905 -18.6271 -13.9394 GPRESSAVG: 48461500 -39.0586 -24.2753 -17.1612 -27.6584 39.9185 -19.1906 -16.1593 -16.325 -12.269 TIMING: 48461500 CPU: 90626, 0.0091884/step Wall: 90626, 0.0091884/step, 3.92676 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48461500 1903.5243 10558.5265 6888.4875 82.2878 -81472.1722 694.9947 0.0000 0.0000 24509.6415 -36834.7100 311.4717 -61344.3514 -36661.9143 310.1649 -176.5015 -176.6516 350521.7122 -4.3564 -3.8030 LDB: ============= START OF LOAD BALANCING ============== 90630.3 LDB: ============== END OF LOAD BALANCING =============== 90630.3 LDB: =============== DONE WITH MIGRATION ================ 90630.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90630.7 LDB: Largest compute 1382 load 0.040617 is 12.4% of average load 0.328645 LDB: Average compute 0.011237 is 3.4% of average load 0.328645 LDB: TIME 90630.7 LOAD: AVG 0.328645 MAX 0.353682 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90630.7 LOAD: AVG 0.328645 MAX 0.353682 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90630.7 LOAD: AVG 0.328645 MAX 0.346514 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90630.7 LDB: =============== DONE WITH MIGRATION ================ 90630.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48462000 -79.3839 221.756 128.403 221.756 135.464 80.84 128.403 80.84 538.294 GPRESSURE: 48462000 -90.3205 227.234 220.732 244.846 267.144 171.08 86.7565 -166.172 552.934 PRESSAVG: 48462000 58.6436 0.602588 -49.0504 0.602588 -36.7821 15.8552 -49.0504 15.8552 19.6313 GPRESSAVG: 48462000 57.8476 0.591618 -49.5058 -0.985464 -37.8531 18.4868 -47.4861 17.0437 19.1283 TIMING: 48462000 CPU: 90630.6, 0.00922832/step Wall: 90630.6, 0.00922832/step, 3.94254 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48462000 1915.6669 10489.9853 6829.3876 78.7320 -81184.1647 603.3653 0.0000 0.0000 24628.2392 -36638.7883 312.9789 -61267.0275 -36458.9052 311.1619 198.1246 243.2528 350665.4444 13.8309 13.0410 PRESSURE: 48462500 -155.27 -72.1095 -54.4317 -72.1095 -297.388 -57.3096 -54.4317 -57.3096 -100.369 GPRESSURE: 48462500 -189.136 -167.784 89.002 54.9888 -188.938 89.6323 -57.1566 -132.577 -104.034 PRESSAVG: 48462500 -31.1706 -29.2445 -51.6195 -29.2445 32.5924 -5.34791 -51.6195 -5.34791 20.959 GPRESSAVG: 48462500 -30.2603 -30.5659 -48.7609 -29.237 32.1343 -5.23901 -50.6743 -7.04056 21.9642 TIMING: 48462500 CPU: 90635.2, 0.00918097/step Wall: 90635.2, 0.00918097/step, 3.92104 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48462500 1918.5411 10573.3533 6841.7944 89.9203 -81278.7943 562.6862 0.0000 0.0000 24445.8099 -36846.6892 310.6605 -61292.4991 -36670.6490 310.9844 -184.3424 -160.7027 350598.1615 7.4603 7.9461 PRESSURE: 48463000 209.626 -19.6348 403.563 -19.6348 -68.9349 -381.027 403.563 -381.027 78.6357 GPRESSURE: 48463000 208.718 -163.819 366.163 176.505 10.3417 -405.305 443.145 26.5334 71.2499 PRESSAVG: 48463000 -12.0853 -16.45 24.7761 -16.45 17.5896 -56.845 24.7761 -56.845 -19.1683 GPRESSAVG: 48463000 -12.5491 -16.5391 24.9508 -14.6475 18.7949 -57.703 24.5169 -56.4256 -20.2212 TIMING: 48463000 CPU: 90639.8, 0.00924408/step Wall: 90639.8, 0.00924408/step, 3.94671 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48463000 1918.6300 10529.0087 6865.5407 78.9036 -81319.3521 500.4222 0.0000 0.0000 24300.0476 -37126.7994 308.8082 -61426.8470 -36954.3727 310.5658 73.1090 96.7697 351402.0043 -4.5547 -4.6585 LDB: ============= START OF LOAD BALANCING ============== 90645.1 LDB: ============== END OF LOAD BALANCING =============== 90645.1 LDB: =============== DONE WITH MIGRATION ================ 90645.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90645.4 LDB: Largest compute 454 load 0.044816 is 13.7% of average load 0.328202 LDB: Average compute 0.011207 is 3.4% of average load 0.328202 LDB: TIME 90645.4 LOAD: AVG 0.328202 MAX 0.359567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90645.4 LOAD: AVG 0.328202 MAX 0.359567 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90645.4 LOAD: AVG 0.328202 MAX 0.34564 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90645.4 LDB: =============== DONE WITH MIGRATION ================ 90645.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48463500 190.296 90.0032 -203.419 90.0032 -920.751 13.015 -203.419 13.015 583.494 GPRESSURE: 48463500 62.3825 81.7933 -235.068 -1.32523 -748.034 -36.9142 -112.664 118.473 632.082 PRESSAVG: 48463500 12.99 -22.2677 13.7575 -22.2677 39.381 -18.6075 13.7575 -18.6075 42.7425 GPRESSAVG: 48463500 13.3178 -23.6007 14.0554 -22.9488 38.3134 -18.1512 14.0073 -20.7638 43.5058 TIMING: 48463500 CPU: 90644.5, 0.00922237/step Wall: 90644.5, 0.00922236/step, 3.93616 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48463500 1963.7733 10360.5038 6777.7433 76.0653 -81279.3745 586.1962 0.0000 0.0000 24494.7279 -37020.3648 311.2822 -61515.0927 -36831.6584 309.7095 -48.9871 -17.8565 351546.0915 31.7045 31.7124 PRESSURE: 48464000 17.8067 90.8244 -405.411 90.8244 509.177 224.021 -405.411 224.021 164.453 GPRESSURE: 48464000 31.1455 133.514 -285.303 62.3589 473.642 -9.9692 -196.005 55.1772 242.793 PRESSAVG: 48464000 32.5275 -9.04592 -46.4411 -9.04592 -21.3563 29.973 -46.4411 29.973 23.8291 GPRESSAVG: 48464000 32.7347 -7.3047 -46.3977 -9.25746 -21.6166 28.8502 -47.337 30.4465 24.4992 TIMING: 48464000 CPU: 90649.1, 0.00918602/step Wall: 90649.1, 0.00918602/step, 3.91937 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48464000 1910.7833 10445.2988 6824.6806 92.9653 -81546.9718 618.8936 0.0000 0.0000 24417.2611 -37237.0891 310.2977 -61654.3502 -37061.4123 310.0435 230.4789 249.1934 349891.4882 11.6668 11.8725 PRESSURE: 48464500 -286.513 -7.94688 -97.0376 -7.94688 119.952 -16.33 -97.0376 -16.33 71.6572 GPRESSURE: 48464500 -125.296 -92.7524 -3.02442 -119.464 84.3564 135.097 -152.696 9.1332 55.6891 PRESSAVG: 48464500 18.8375 -26.7009 -2.57302 -26.7009 17.4231 -18.7533 -2.57302 -18.7533 1.60769 GPRESSAVG: 48464500 19.0226 -28.3211 -1.94242 -24.1813 18.1349 -16.8992 -2.40805 -18.8429 2.10759 TIMING: 48464500 CPU: 90653.7, 0.00919586/step Wall: 90653.7, 0.00919586/step, 3.92229 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48464500 1907.9299 10472.3740 6902.4494 90.5768 -81353.7840 590.8301 0.0000 0.0000 24499.7717 -36889.8522 311.3463 -61389.6239 -36711.9772 310.1192 -31.6348 4.9166 349357.2319 12.6227 13.0884 LDB: ============= START OF LOAD BALANCING ============== 90659.8 LDB: ============== END OF LOAD BALANCING =============== 90659.8 LDB: =============== DONE WITH MIGRATION ================ 90659.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90660.1 LDB: Largest compute 216 load 0.043124 is 13.2% of average load 0.327301 LDB: Average compute 0.011221 is 3.4% of average load 0.327301 LDB: TIME 90660.1 LOAD: AVG 0.327301 MAX 0.359597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90660.1 LOAD: AVG 0.327301 MAX 0.359597 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90660.1 LOAD: AVG 0.327301 MAX 0.34509 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90660.2 LDB: =============== DONE WITH MIGRATION ================ 90660.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48465000 WRITING COORDINATES TO RESTART FILE AT STEP 48465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48465000 170.087 284.139 -196.074 284.139 260.572 -91.7645 -196.074 -91.7645 726.765 GPRESSURE: 48465000 144.678 173.904 -210.502 164.998 309.066 -132.393 -100.944 26.1034 733.845 PRESSAVG: 48465000 -14.1642 8.40124 3.89505 8.40124 8.98846 -27.7627 3.89505 -27.7627 -27.031 GPRESSAVG: 48465000 -15.6287 8.71785 3.09917 6.82495 6.52967 -27.7194 4.30386 -27.4807 -24.9953 TIMING: 48465000 CPU: 90658.3, 0.00920876/step Wall: 90658.3, 0.00920876/step, 3.92651 hours remaining, 3950.851562 MB of memory 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 1923.8815 10344.8365 6843.0768 104.9917 -81589.3777 860.9132 0.0000 0.0000 24491.5131 -37020.1649 311.2413 -61511.6780 -36838.0942 311.0671 385.8079 395.8632 350153.8589 -10.7356 -11.3648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48465000 PRESSURE: 48465500 -190.124 -60.6278 301.395 -60.6278 133.684 -227.821 301.395 -227.821 325.048 GPRESSURE: 48465500 -31.3915 -95.4639 304.524 -221.995 70.9803 -292.282 0.457339 -117.408 246.506 PRESSAVG: 48465500 -40.9431 -0.499846 -47.5589 -0.499846 26.431 -40.5402 -47.5589 -40.5402 -9.73314 GPRESSAVG: 48465500 -38.9791 -0.350208 -47.018 -0.502541 26.3766 -40.8875 -48.0414 -42.0096 -8.97824 TIMING: 48465500 CPU: 90662.9, 0.00920604/step Wall: 90662.9, 0.00920604/step, 3.92407 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48465500 1908.3042 10607.8426 6880.1965 86.8032 -81662.5363 754.0412 0.0000 0.0000 24477.9796 -36947.3690 311.0694 -61425.3486 -36767.3919 310.9233 89.5358 95.3650 349572.1563 -8.0817 -7.1936 PRESSURE: 48466000 -427.567 59.1333 290.793 59.1333 -62.7141 -116.387 290.793 -116.387 -319.478 GPRESSURE: 48466000 -438.736 106.518 159.847 -58.705 -188.073 -157.869 187.054 81.2862 -136.176 PRESSAVG: 48466000 -43.6228 18.7616 53.4909 18.7616 58.4339 4.19195 53.4909 4.19195 21.1881 GPRESSAVG: 48466000 -43.802 20.9854 53.3955 16.9827 57.8202 4.9725 54.1904 6.25853 21.0263 TIMING: 48466000 CPU: 90667.5, 0.00919655/step Wall: 90667.5, 0.00919655/step, 3.91875 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48466000 1909.6831 10450.3398 6866.5583 90.3216 -81170.4841 483.5123 0.0000 0.0000 24566.9585 -36803.1106 312.2001 -61370.0692 -36629.9813 311.1616 -269.9197 -254.3284 351287.9339 11.9998 11.6815 PRESSURE: 48466500 -516.599 273.377 -102.957 273.377 -412.741 -234.645 -102.957 -234.645 -594.68 GPRESSURE: 48466500 -505.133 242.642 -105.307 168.028 -463.817 -304.098 -60.7307 90.3782 -482.382 PRESSAVG: 48466500 9.75554 -4.87867 14.0494 -4.87867 -14.8813 37.111 14.0494 37.111 -0.64295 GPRESSAVG: 48466500 8.25553 -6.48356 13.17 -3.61333 -12.2788 38.0753 14.5064 35.0382 -1.79865 TIMING: 48466500 CPU: 90672.1, 0.00922723/step Wall: 90672.1, 0.00922723/step, 3.93054 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48466500 1967.6335 10514.8417 6894.8774 83.4867 -81346.0404 381.2246 0.0000 0.0000 24557.6641 -36946.3124 312.0820 -61503.9765 -36768.3581 310.6353 -508.0067 -483.7772 350127.6849 -1.9229 -1.9406 LDB: ============= START OF LOAD BALANCING ============== 90674.5 LDB: ============== END OF LOAD BALANCING =============== 90674.5 LDB: =============== DONE WITH MIGRATION ================ 90674.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90674.9 LDB: Largest compute 898 load 0.041580 is 12.6% of average load 0.328875 LDB: Average compute 0.011232 is 3.4% of average load 0.328875 LDB: TIME 90674.9 LOAD: AVG 0.328875 MAX 0.351265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90674.9 LOAD: AVG 0.328875 MAX 0.351265 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90674.9 LOAD: AVG 0.328875 MAX 0.346697 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90674.9 LDB: =============== DONE WITH MIGRATION ================ 90674.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48467000 150.756 164.155 -81.0737 164.155 60.1234 293.519 -81.0737 293.519 155.118 GPRESSURE: 48467000 156.605 152.267 -111.438 51.2411 261.41 260.736 75.4054 115.965 42.7855 PRESSAVG: 48467000 85.9266 44.3664 -14.8215 44.3664 -31.8131 28.5375 -14.8215 28.5375 7.54738 GPRESSAVG: 48467000 86.7727 44.2261 -14.7799 45.3644 -32.5953 27.5575 -14.6001 30.663 9.0003 TIMING: 48467000 CPU: 90676.7, 0.00928544/step Wall: 90676.7, 0.00928544/step, 3.95405 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48467000 1906.4214 10535.1530 6873.2073 98.4998 -81464.7038 702.2924 0.0000 0.0000 24418.3479 -36930.7822 310.3115 -61349.1301 -36752.4389 310.7415 121.9993 153.6002 350464.4558 20.5536 21.0592 PRESSURE: 48467500 -423.816 -119.733 92.8434 -119.733 319.366 224.751 92.8434 224.751 412.859 GPRESSURE: 48467500 -290.95 -207.063 96.9199 -48.1003 341.48 209.378 -38.0761 198.912 312.597 PRESSAVG: 48467500 96.3454 82.7631 36.8675 82.7631 -84.4487 65.8507 36.8675 65.8507 33.7852 GPRESSAVG: 48467500 97.2017 84.5861 39.859 84.2413 -85.5052 66.9984 35.8639 66.6371 33.6247 TIMING: 48467500 CPU: 90681.3, 0.0092477/step Wall: 90681.3, 0.0092477/step, 3.93669 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48467500 1891.7956 10286.6214 6868.0697 85.1429 -81671.1505 854.6660 0.0000 0.0000 24526.8467 -37158.0083 311.6904 -61684.8550 -36975.8647 310.3768 102.8032 121.0424 350279.9510 15.2273 15.1070 PRESSURE: 48468000 2.09302 -336.021 -171.312 -336.021 -466.175 121.174 -171.312 121.174 -616.19 GPRESSURE: 48468000 -1.70098 -256.149 -108.935 -207.661 -445.203 58.771 -81.9196 459.971 -544.288 PRESSAVG: 48468000 -46.5434 48.7086 13.9644 48.7086 -25.0358 10.9314 13.9644 10.9314 -34.5325 GPRESSAVG: 48468000 -47.2013 47.4583 12.5326 48.8678 -24.2681 10.9673 13.7999 11.3174 -36.0134 TIMING: 48468000 CPU: 90686, 0.00924474/step Wall: 90686, 0.00924474/step, 3.93415 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48468000 1882.5935 10363.8847 6911.0967 104.2296 -81227.4361 437.6154 0.0000 0.0000 24288.7788 -37239.2374 308.6650 -61528.0161 -37067.5357 309.8170 -360.0909 -330.3971 350559.6404 -35.3706 -35.8276 LDB: ============= START OF LOAD BALANCING ============== 90689.4 LDB: ============== END OF LOAD BALANCING =============== 90689.4 LDB: =============== DONE WITH MIGRATION ================ 90689.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90689.7 LDB: Largest compute 798 load 0.042279 is 12.9% of average load 0.328774 LDB: Average compute 0.011242 is 3.4% of average load 0.328774 LDB: TIME 90689.7 LOAD: AVG 0.328774 MAX 0.357779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90689.7 LOAD: AVG 0.328774 MAX 0.357779 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90689.7 LOAD: AVG 0.328774 MAX 0.346493 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90689.7 LDB: =============== DONE WITH MIGRATION ================ 90689.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48468500 -48.6306 204.688 527.036 204.688 -744.606 -68.3178 527.036 -68.3178 383.419 GPRESSURE: 48468500 -56.9669 192.638 443.028 94.277 -607.906 -123.759 520.654 -146.144 270.159 PRESSAVG: 48468500 55.2295 68.1901 -8.91589 68.1901 -32.1267 23.6261 -8.91589 23.6261 19.6202 GPRESSAVG: 48468500 55.4019 68.0772 -10.1498 67.7451 -34.213 23.8692 -9.56635 22.3124 21.1014 TIMING: 48468500 CPU: 90690.6, 0.00929655/step Wall: 90690.6, 0.00929655/step, 3.95491 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48468500 1954.0760 10414.7235 6903.3257 85.7839 -81499.7561 458.2251 0.0000 0.0000 24501.5589 -37182.0631 311.3690 -61683.6219 -36991.8819 309.8795 -136.6060 -131.5713 349480.0381 14.2410 14.0968 PRESSURE: 48469000 66.1669 -49.7569 7.67379 -49.7569 237.152 -109.6 7.67379 -109.6 426.724 GPRESSURE: 48469000 210.25 -212.153 93.4548 60.6868 201.924 -199.015 -66.6614 -70.162 370.899 PRESSAVG: 48469000 45.5328 45.852 6.3189 45.852 -61.528 -38.168 6.3189 -38.168 12.4721 GPRESSAVG: 48469000 46.3459 43.8474 6.12475 49.0761 -60.1848 -39.0436 6.32487 -36.6806 12.1334 TIMING: 48469000 CPU: 90695.2, 0.00923067/step Wall: 90695.2, 0.00923066/step, 3.9256 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48469000 1905.6561 10396.8523 6839.5868 99.3607 -81496.1413 616.3575 0.0000 0.0000 24502.8818 -37135.4461 311.3858 -61638.3279 -36950.7299 309.7672 243.3477 261.0243 350187.5305 -1.1744 -0.5685 PRESSURE: 48469500 15.631 211.347 166.686 211.347 -148.544 171.22 166.686 171.22 98.0681 GPRESSURE: 48469500 90.9993 271.736 0.870004 193.508 -176 218.448 -110.781 36.1002 138.44 PRESSAVG: 48469500 46.9366 35.9626 -4.18201 35.9626 -8.79488 -11.9169 -4.18201 -11.9169 3.70819 GPRESSAVG: 48469500 48.5567 38.8435 -3.16209 34.0163 -9.1809 -11.5765 -4.99921 -12.4398 4.82777 TIMING: 48469500 CPU: 90699.9, 0.00925313/step Wall: 90699.9, 0.00925314/step, 3.93387 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48469500 1933.0393 10359.1965 6910.9228 93.8944 -81389.0602 620.3518 0.0000 0.0000 24239.6585 -37231.9970 308.0407 -61471.6555 -37063.9537 309.4129 -11.6150 17.8131 349054.5124 13.9500 14.7345 LDB: ============= START OF LOAD BALANCING ============== 90704.2 LDB: ============== END OF LOAD BALANCING =============== 90704.2 LDB: =============== DONE WITH MIGRATION ================ 90704.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90704.5 LDB: Largest compute 1084 load 0.041234 is 12.5% of average load 0.329467 LDB: Average compute 0.011259 is 3.4% of average load 0.329467 LDB: TIME 90704.5 LOAD: AVG 0.329467 MAX 0.351686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90704.5 LOAD: AVG 0.329467 MAX 0.351686 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90704.6 LOAD: AVG 0.329467 MAX 0.346802 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90704.6 LDB: =============== DONE WITH MIGRATION ================ 90704.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48470000 -176.362 96.1384 36.8003 96.1384 166.124 84.5873 36.8003 84.5873 37.912 GPRESSURE: 48470000 -246.082 43.8542 30.64 38.9037 95.3842 7.03827 113.311 43.7236 215.863 PRESSAVG: 48470000 -40.2923 20.1387 -9.92213 20.1387 35.6527 -2.77382 -9.92213 -2.77382 -7.11382 GPRESSAVG: 48470000 -41.3062 19.2169 -10.3016 23.2275 35.1383 -3.3404 -8.92061 -2.97441 -7.19757 TIMING: 48470000 CPU: 90704.5, 0.00932914/step Wall: 90704.5, 0.00932914/step, 3.96488 hours remaining, 3950.851562 MB of memory 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 1914.2971 10484.6427 6860.1039 90.3321 -81152.3650 518.3661 0.0000 0.0000 24440.9337 -36843.6893 310.5986 -61284.6230 -36670.7446 310.8007 9.2244 21.7216 349714.4458 -3.9178 -4.4552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48470000 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: 48470500 -401.037 185.447 100.452 185.447 606.407 -229.958 100.452 -229.958 -248.096 GPRESSURE: 48470500 -99.8464 238.037 15.226 275.463 378.842 -221.399 -3.83226 -59.1037 -286.115 PRESSAVG: 48470500 23.1851 19.6519 15.1629 19.6519 -12.1338 32.698 15.1629 32.698 24.862 GPRESSAVG: 48470500 24.242 19.9168 13.9875 19.3447 -11.7522 33.2155 15.5955 34.7893 24.7777 TIMING: 48470500 CPU: 90709.3, 0.00963235/step Wall: 90709.3, 0.00963235/step, 4.09241 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48470500 1985.1640 10484.6325 6878.3704 83.8090 -81188.4221 512.6177 0.0000 0.0000 24433.0338 -36810.7949 310.4982 -61243.8286 -36639.3217 312.2982 -14.2421 -2.3731 350132.8399 11.9711 12.4225 PRESSURE: 48471000 -391.788 -111.108 84.3904 -111.108 -582.412 -220.315 84.3904 -220.315 17.2489 GPRESSURE: 48471000 -493.618 -236.143 92.265 -207.199 -464.252 -160.016 91.4138 -152.734 91.6592 PRESSAVG: 48471000 14.302 -11.8697 -46.9193 -11.8697 -30.6822 -9.09867 -46.9193 -9.09867 -15.9749 GPRESSAVG: 48471000 15.0795 -11.7531 -46.646 -12.9424 -30.2191 -9.04824 -45.5074 -9.03431 -16.9466 TIMING: 48471000 CPU: 90714, 0.00928446/step Wall: 90714, 0.00928446/step, 3.94331 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48471000 1889.1350 10456.4140 6884.6770 98.8815 -81277.9235 482.2107 0.0000 0.0000 24327.3903 -37139.2150 309.1556 -61466.6053 -36961.9847 310.7691 -318.9835 -288.7370 349674.8779 -10.7850 -10.6954 LDB: ============= START OF LOAD BALANCING ============== 90719.2 LDB: ============== END OF LOAD BALANCING =============== 90719.2 LDB: =============== DONE WITH MIGRATION ================ 90719.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90719.6 LDB: Largest compute 732 load 0.042516 is 12.9% of average load 0.329027 LDB: Average compute 0.011226 is 3.4% of average load 0.329027 LDB: TIME 90719.6 LOAD: AVG 0.329027 MAX 0.350204 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90719.6 LOAD: AVG 0.329027 MAX 0.350204 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90719.6 LOAD: AVG 0.329027 MAX 0.346664 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90719.6 LDB: =============== DONE WITH MIGRATION ================ 90719.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48471500 -158.212 -164.172 -91.5993 -164.172 191.596 -302.457 -91.5993 -302.457 -62.0751 GPRESSURE: 48471500 -126.887 73.039 -170.274 -69.0758 218.748 -321.477 -42.3838 -320.101 -53.3812 PRESSAVG: 48471500 -71.9073 17.6702 -20.2337 17.6702 101.271 -24.4264 -20.2337 -24.4264 28.0414 GPRESSAVG: 48471500 -72.8775 16.7239 -20.6719 14.9757 102.031 -28.0138 -22.6533 -22.857 28.3462 TIMING: 48471500 CPU: 90718.6, 0.00925261/step Wall: 90718.6, 0.00925261/step, 3.9285 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48471500 1966.3144 10544.0308 6846.4980 85.1803 -81335.2906 603.4037 0.0000 0.0000 24540.0220 -36749.8413 311.8578 -61289.8633 -36570.7158 311.4580 -9.5637 12.8266 350694.9720 19.1351 19.1665 PRESSURE: 48472000 -355.729 378.834 -129.47 378.834 148.758 -6.49719 -129.47 -6.49719 -260.737 GPRESSURE: 48472000 -286.793 426.582 -49.7364 432.009 29.2389 105.831 -358.005 140.433 -187.402 PRESSAVG: 48472000 45.4642 -24.5671 38.2606 -24.5671 -33.5508 0.386996 38.2606 0.386996 14.7531 GPRESSAVG: 48472000 43.8937 -22.9318 39.2492 -23.61 -33.3863 1.63503 37.8407 2.25942 14.3047 TIMING: 48472000 CPU: 90723.2, 0.00922901/step Wall: 90723.2, 0.00922901/step, 3.9172 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48472000 1809.6066 10392.7217 6853.3452 86.8109 -81401.3336 846.7480 0.0000 0.0000 24235.0588 -37177.0424 307.9823 -61412.1011 -36996.2392 309.9617 -155.9029 -148.3185 352067.9759 8.8889 8.2707 PRESSURE: 48472500 659.526 -275.761 -121.582 -275.761 -91.5443 -263.719 -121.582 -263.719 -86.8349 GPRESSURE: 48472500 624.934 -358.74 59.8957 -273.085 -50.6989 -283.962 -352.706 -342.204 -113.858 PRESSAVG: 48472500 65.311 30.0283 48.1756 30.0283 -66.5396 29.809 48.1756 29.809 15.8762 GPRESSAVG: 48472500 67.0017 27.6714 45.7907 30.5764 -67.9567 28.7888 48.1512 29.9952 15.2533 TIMING: 48472500 CPU: 90727.8, 0.0091969/step Wall: 90727.8, 0.0091969/step, 3.9023 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48472500 1898.5655 10418.4213 6907.3735 86.0443 -81396.8233 809.0212 0.0000 0.0000 24476.8348 -36800.5627 311.0548 -61277.3975 -36615.1279 309.4692 160.3821 153.4591 351824.2552 4.8825 4.7661 LDB: ============= START OF LOAD BALANCING ============== 90734 LDB: ============== END OF LOAD BALANCING =============== 90734 LDB: =============== DONE WITH MIGRATION ================ 90734 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90734.3 LDB: Largest compute 454 load 0.042412 is 13.0% of average load 0.327109 LDB: Average compute 0.011186 is 3.4% of average load 0.327109 LDB: TIME 90734.3 LOAD: AVG 0.327109 MAX 0.355964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90734.3 LOAD: AVG 0.327109 MAX 0.355964 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90734.3 LOAD: AVG 0.327109 MAX 0.344748 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90734.4 LDB: =============== DONE WITH MIGRATION ================ 90734.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48473000 68.9899 47.7441 78.3025 47.7441 5.75637 -54.8417 78.3025 -54.8417 -255.764 GPRESSURE: 48473000 155.256 87.9983 110.599 21.7694 -106.104 149.316 190.333 18.6479 -150.357 PRESSAVG: 48473000 31.3007 14.5503 -58.3338 14.5503 -83.3561 27.7409 -58.3338 27.7409 -7.40851 GPRESSAVG: 48473000 31.3705 14.7935 -58.0196 14.9959 -82.9156 28.8139 -59.4574 27.0991 -6.736 TIMING: 48473000 CPU: 90732.4, 0.0092662/step Wall: 90732.4, 0.0092662/step, 3.93041 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48473000 1945.2862 10448.1760 6843.9541 88.1106 -81276.9182 654.9487 0.0000 0.0000 24494.5965 -36801.8461 311.2805 -61296.4426 -36615.5767 310.8702 -60.3394 -33.7351 351680.2071 -19.8213 -19.4270 PRESSURE: 48473500 279.165 -272.916 394.06 -272.916 406.519 -90.6933 394.06 -90.6933 240.939 GPRESSURE: 48473500 312.759 -631.434 402.147 -235.415 545.43 -27.8945 348.178 -82.9104 110.06 PRESSAVG: 48473500 31.9815 -15.1625 24.2288 -15.1625 -20.9188 -9.84609 24.2288 -9.84609 19.8745 GPRESSAVG: 48473500 33.4424 -13.1489 21.9274 -15.7544 -18.7143 -11.0424 24.4968 -10.4273 18.3607 TIMING: 48473500 CPU: 90737, 0.00919992/step Wall: 90737, 0.00919992/step, 3.90102 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48473500 1971.7726 10474.3727 6879.1978 96.9395 -81598.8281 855.2809 0.0000 0.0000 24428.5480 -36892.7167 310.4412 -61321.2646 -36715.9607 310.6306 308.8746 322.7498 350582.6989 10.3124 11.0296 PRESSURE: 48474000 28.4376 -73.2262 -104.067 -73.2262 -30.0418 -62.7735 -104.067 -62.7735 -342.448 GPRESSURE: 48474000 45.0543 -135.328 -54.2339 -82.2252 55.612 46.8699 29.7937 -75.0945 -329.413 PRESSAVG: 48474000 95.0205 32.8788 -16.6705 32.8788 -48.0016 9.82156 -16.6705 9.82156 1.69428 GPRESSAVG: 48474000 94.6627 32.7861 -17.9919 34.3447 -47.1802 10.1771 -16.4042 9.3477 2.51288 TIMING: 48474000 CPU: 90741.7, 0.00923522/step Wall: 90741.7, 0.00923522/step, 3.91471 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48474000 1887.9883 10355.5968 6847.7099 83.9896 -81544.9455 675.4742 0.0000 0.0000 24439.8994 -37254.2873 310.5854 -61694.1867 -37076.5264 310.3442 -114.6842 -76.2490 350861.4968 16.2377 16.6651 PRESSURE: 48474500 -291.004 -287.008 31.0291 -287.008 262.688 100.382 31.0291 100.382 421.181 GPRESSURE: 48474500 -225.474 -324.606 11.0196 -310.618 152.626 -27.1965 -73.3665 139.815 557.125 PRESSAVG: 48474500 15.8391 -70.4604 15.0631 -70.4604 24.1177 -25.8281 15.0631 -25.8281 16.4028 GPRESSAVG: 48474500 15.1947 -71.5731 13.6713 -69.6747 23.802 -25.909 14.7987 -26.3539 15.7418 TIMING: 48474500 CPU: 90746.3, 0.00922827/step Wall: 90746.3, 0.00922827/step, 3.91048 hours remaining, 3950.851562 MB of memory in use. ENERGY: 48474500 1878.4249 10269.3451 6866.9368 78.3193 -81582.6794 762.7932 0.0000 0.0000 24251.8939 -37474.9662 308.1962 -61726.8602 -37306.7310 308.4014 130.9550 161.4256 350804.1539 18.7866 18.2462 LDB: ============= START OF LOAD BALANCING ============== 90748.7 LDB: ============== END OF LOAD BALANCING =============== 90748.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90748.7 LDB: ============= START OF LOAD BALANCING ============== 90749.1 LDB: Largest compute 3084 load 0.042719 is 13.0% of average load 0.329783 LDB: Average compute 0.011235 is 3.4% of average load 0.329783 LDB: TIME 90749.1 LOAD: AVG 0.329783 MAX 0.350412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.85 MB LDB: TIME 90749.1 LOAD: AVG 0.329783 MAX 0.350412 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: TIME 90749.1 LOAD: AVG 0.329783 MAX 0.347594 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.85 MB LDB: ============== END OF LOAD BALANCING =============== 90749.1 LDB: =============== DONE WITH MIGRATION ================ 90749.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48475000 280.303 -524.715 -148.802 -524.715 110.928 -514.234 -148.802 -514.234 912.281 GPRESSURE: 48475000 425.148 -366.351 -161.096 -617.358 162.03 -516.068 -182.544 -344.838 707.449 PRESSAVG: 48475000 35.3104 -69.2455 8.44676 -69.2455 28.8714 -77.1768 8.44676 -77.1768 6.27648 GPRESSAVG: 48475000 34.1655 -67.8737 11.869 -70.2547 29.9706 -76.9265 7.53448 -76.8987 6.1447 TIMING: 48475000 CPU: 90750.9, 0.00927891/step Wall: 90750.9, 0.00927891/step, 3.93065 hours remaining, 3950.980469 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: 48475000 1914.5629 10436.0204 6911.8336 82.1673 -81853.3561 954.9860 0.0000 0.0000 24292.9578 -37260.8282 308.7181 -61553.7860 -37080.1435 308.3830 434.5041 431.5421 350275.9118 23.4861 23.4269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48475000 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: 48475500 -266.176 19.3078 99.9385 19.3078 -294.418 -7.37498 99.9385 -7.37498 598.816 GPRESSURE: 48475500 -169.001 -102.693 239.908 -79.4071 -451.098 50.0013 146.587 -179.37 690.909 PRESSAVG: 48475500 7.87637 -33.8391 -19.695 -33.8391 27.797 -29.2958 -19.695 -29.2958 13.348 GPRESSAVG: 48475500 8.46788 -32.8073 -22.4389 -31.6512 25.9298 -31.4576 -17.6465 -29.4752 13.0494 TIMING: 48475500 CPU: 90755.5, 0.0092577/step Wall: 90755.5, 0.0092577/step, 3.92038 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48475500 1918.7923 10529.6441 6809.3544 80.6120 -81304.4895 657.6307 0.0000 0.0000 24422.2407 -36886.2154 310.3610 -61308.4560 -36710.1716 309.5454 12.7405 23.6035 350180.2900 16.3404 15.8157 PRESSURE: 48476000 -368.586 -121.941 82.8039 -121.941 -135.915 174.903 82.8039 174.903 103.187 GPRESSURE: 48476000 -234.094 115.142 -38.3467 -136.316 -192.575 221.586 15.5991 196.737 45.8549 PRESSAVG: 48476000 16.7665 -6.97249 1.67874 -6.97249 -9.72302 13.0941 1.67874 13.0941 -10.2468 GPRESSAVG: 48476000 15.6001 -8.09869 1.18346 -6.84162 -10.3555 14.8754 -0.0350201 14.2821 -9.91872 TIMING: 48476000 CPU: 90760.2, 0.00921847/step Wall: 90760.2, 0.00921847/step, 3.90249 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48476000 1915.3146 10416.5170 6840.1586 85.7917 -81378.5880 775.9547 0.0000 0.0000 24443.6398 -36901.2117 310.6330 -61344.8515 -36727.3067 309.4643 -133.7716 -126.9381 351890.6058 -1.0678 -1.5581 LDB: ============= START OF LOAD BALANCING ============== 90763.5 LDB: ============== END OF LOAD BALANCING =============== 90763.5 LDB: =============== DONE WITH MIGRATION ================ 90763.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90763.9 LDB: Largest compute 3084 load 0.042834 is 13.1% of average load 0.327665 LDB: Average compute 0.011201 is 3.4% of average load 0.327665 LDB: TIME 90763.9 LOAD: AVG 0.327665 MAX 0.351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90763.9 LOAD: AVG 0.327665 MAX 0.351 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90763.9 LOAD: AVG 0.327665 MAX 0.345059 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90763.9 LDB: =============== DONE WITH MIGRATION ================ 90763.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48476500 -70.6001 -220.424 1.3993 -220.424 -21.3878 -96.2443 1.3993 -96.2443 1106.92 GPRESSURE: 48476500 107.761 -264.159 100.12 -156.506 69.676 63.9909 54.9032 14.8982 965.665 PRESSAVG: 48476500 39.212 -22.294 -18.9956 -22.294 -95.7887 15.9402 -18.9956 15.9402 -0.418535 GPRESSAVG: 48476500 39.4308 -21.5605 -19.0063 -21.9399 -94.5128 14.0015 -17.6874 16.3447 -0.671893 TIMING: 48476500 CPU: 90764.8, 0.0092398/step Wall: 90764.8, 0.00923979/step, 3.91023 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48476500 1937.0643 10422.0782 6828.8746 93.7328 -81236.1103 597.3467 0.0000 0.0000 24367.6577 -36989.3559 309.6674 -61357.0136 -36818.1163 310.8043 338.3111 381.0341 351250.1012 -18.9984 -18.5846 PRESSURE: 48477000 67.8826 22.9311 -146.308 22.9311 568.014 -36.9378 -146.308 -36.9378 -311.694 GPRESSURE: 48477000 202.223 148.463 -158.145 24.6328 593.146 -47.9004 -4.25378 -76.6766 -375.397 PRESSAVG: 48477000 -43.4725 -25.86 -19.9875 -25.86 22.6976 -6.70893 -19.9875 -6.70893 -9.30374 GPRESSAVG: 48477000 -42.5226 -25.2427 -19.5164 -27.2697 22.9286 -7.47915 -18.9482 -7.4416 -7.55157 TIMING: 48477000 CPU: 90769.4, 0.00925808/step Wall: 90769.4, 0.00925808/step, 3.91668 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48477000 1928.6785 10489.4226 6856.5087 85.1961 -81427.9107 717.8872 0.0000 0.0000 24428.0211 -36922.1965 310.4345 -61350.2176 -36749.6530 310.2520 108.0674 139.9906 349765.7666 -10.0262 -9.0485 PRESSURE: 48477500 164.328 -68.3155 -221.111 -68.3155 259.685 87.2691 -221.111 87.2691 -319.743 GPRESSURE: 48477500 183.827 -84.8879 -138.248 101.814 285.183 32.8127 12.4386 215.59 -319.98 PRESSAVG: 48477500 3.57969 -31.8996 35.4538 -31.8996 37.2435 -3.92319 35.4538 -3.92319 0.0174269 GPRESSAVG: 48477500 4.46383 -31.5533 37.0633 -31.8408 35.8301 -3.16863 36.3244 -5.26767 -1.33029 TIMING: 48477500 CPU: 90774, 0.00920354/step Wall: 90774, 0.00920354/step, 3.89233 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48477500 1908.6584 10611.7020 6915.1188 92.7826 -81476.5418 724.6018 0.0000 0.0000 24394.3691 -36829.3092 310.0068 -61223.6783 -36663.5580 311.1074 34.7565 49.6765 350409.1056 13.6135 12.9879 LDB: ============= START OF LOAD BALANCING ============== 90778.3 LDB: ============== END OF LOAD BALANCING =============== 90778.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90778.3 LDB: ============= START OF LOAD BALANCING ============== 90778.7 LDB: Largest compute 732 load 0.042899 is 13.1% of average load 0.326630 LDB: Average compute 0.011190 is 3.4% of average load 0.326630 LDB: TIME 90778.7 LOAD: AVG 0.32663 MAX 0.358408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90778.7 LOAD: AVG 0.32663 MAX 0.358408 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90778.7 LOAD: AVG 0.32663 MAX 0.344398 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90778.7 LDB: =============== DONE WITH MIGRATION ================ 90778.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48478000 235.879 178.023 -221.716 178.023 56.7016 -122.488 -221.716 -122.488 -337.323 GPRESSURE: 48478000 297.917 241.814 -158.724 295.369 16.9079 -203.358 -138.725 24.052 -300.292 PRESSAVG: 48478000 -49.0467 -5.58238 -32.5051 -5.58238 52.24 -51.1271 -32.5051 -51.1271 17.6973 GPRESSAVG: 48478000 -48.0372 -6.10935 -33.2995 -8.14447 52.0183 -49.5089 -31.0485 -50.1244 17.8423 TIMING: 48478000 CPU: 90778.6, 0.00928381/step Wall: 90778.6, 0.00928381/step, 3.92499 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48478000 1899.9304 10508.9724 6809.2609 81.8035 -81281.5812 565.7984 0.0000 0.0000 24419.0395 -36996.7761 310.3203 -61415.8156 -36817.3384 310.4589 -14.9143 4.8442 349364.1744 6.9635 7.2745 PRESSURE: 48478500 -654.76 232.475 -97.6786 232.475 -318.289 -326.58 -97.6786 -326.58 -7.07612 GPRESSURE: 48478500 -552.532 63.5248 -31.0658 108.916 -332.177 -429.606 -143.168 -211.65 -27.6805 PRESSAVG: 48478500 -26.3984 77.5651 -38.2893 77.5651 -33.9485 4.99047 -38.2893 4.99047 34.1692 GPRESSAVG: 48478500 -26.0382 79.2644 -36.6122 77.6517 -36.4445 4.05061 -40.3611 4.08709 35.0219 TIMING: 48478500 CPU: 90783.3, 0.00923193/step Wall: 90783.3, 0.00923192/step, 3.90177 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48478500 1901.0067 10353.5733 6857.9422 79.4736 -81234.4522 371.1672 0.0000 0.0000 24529.5691 -37141.7202 311.7250 -61671.2893 -36958.4386 310.4469 -326.7083 -304.1298 348849.3392 -8.7259 -9.1536 PRESSURE: 48479000 214.357 316.071 -40.3563 316.071 -371.924 130.132 -40.3563 130.132 118.371 GPRESSURE: 48479000 126.776 416.108 -5.3595 201.362 -317.228 -11.4716 -75.4439 263.677 190.123 PRESSAVG: 48479000 25.2807 -10.3677 -48.8124 -10.3677 -6.18334 17.0195 -48.8124 17.0195 -17.3836 GPRESSAVG: 48479000 25.0308 -10.2675 -48.37 -13.0786 -7.88856 15.9021 -47.1058 19.3658 -17.5072 TIMING: 48479000 CPU: 90787.9, 0.00918524/step Wall: 90787.9, 0.00918524/step, 3.88077 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48479000 1871.6030 10420.5945 6894.4217 101.2388 -81235.9139 477.8470 0.0000 0.0000 24365.1173 -37105.0915 309.6351 -61470.2088 -36922.9831 309.9581 -13.0652 -0.1098 350847.5428 0.5712 -0.1216 LDB: ============= START OF LOAD BALANCING ============== 90793.1 LDB: ============== END OF LOAD BALANCING =============== 90793.1 LDB: =============== DONE WITH MIGRATION ================ 90793.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90793.4 LDB: Largest compute 3083 load 0.045828 is 13.9% of average load 0.328847 LDB: Average compute 0.011233 is 3.4% of average load 0.328847 LDB: TIME 90793.4 LOAD: AVG 0.328847 MAX 0.356164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90793.4 LOAD: AVG 0.328847 MAX 0.356164 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90793.5 LOAD: AVG 0.328847 MAX 0.345909 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90793.5 LDB: =============== DONE WITH MIGRATION ================ 90793.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48479500 345.224 -202.34 -280.759 -202.34 191.724 228.354 -280.759 228.354 -105.441 GPRESSURE: 48479500 415.013 -139.372 -296.858 -163.774 302.654 275.276 -171.05 293.179 -204.591 PRESSAVG: 48479500 -51.7865 9.28503 18.147 9.28503 26.8979 8.01164 18.147 8.01164 1.78133 GPRESSAVG: 48479500 -51.0738 5.0159 17.8145 11.1048 27.5065 8.56664 16.4387 8.07216 1.9389 TIMING: 48479500 CPU: 90792.5, 0.0092439/step Wall: 90792.5, 0.0092439/step, 3.90426 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48479500 1909.6111 10487.5243 6840.0450 87.8623 -81516.4732 656.0389 0.0000 0.0000 24516.0498 -37019.3418 311.5532 -61535.3916 -36841.6790 310.2264 143.8359 171.0253 349339.8505 -7.7025 -7.2095 PRESSURE: 48480000 43.9883 13.4805 214.962 13.4805 -179.127 69.6627 214.962 69.6627 286.407 GPRESSURE: 48480000 35.2137 -144.52 259.816 80.2464 -96.301 24.0251 81.7085 -5.6104 316.573 PRESSAVG: 48480000 34.2175 52.7289 22.9381 52.7289 0.28182 -34.545 22.9381 -34.545 1.08093 GPRESSAVG: 48480000 33.1754 53.2752 21.5223 54.221 0.463328 -33.1245 22.8179 -34.412 -1.35244 TIMING: 48480000 CPU: 90797.1, 0.00926398/step Wall: 90797.1, 0.00926398/step, 3.91146 hours remaining, 3950.980469 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: 48480000 1913.5788 10555.8870 6906.4085 82.3240 -81581.6255 842.7316 0.0000 0.0000 24339.2197 -36941.4759 309.3060 -61280.6956 -36767.0737 310.7326 50.4228 85.1620 349907.1257 11.8601 10.7621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48480000 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: 48480500 -423.494 -113.353 83.2125 -113.353 -554.112 -247.819 83.2125 -247.819 -1062.11 GPRESSURE: 48480500 -499.104 42.6828 21.9462 -69.0049 -447.714 -262.153 -60.3984 -273.833 -1017.24 PRESSAVG: 48480500 22.9988 -0.145087 10.6051 -0.145087 -15.3466 -42.9897 10.6051 -42.9897 23.1688 GPRESSAVG: 48480500 20.2443 0.37046 9.8649 -0.304218 -14.8464 -42.2432 10.3734 -42.337 23.3518 TIMING: 48480500 CPU: 90801.7, 0.00926979/step Wall: 90801.7, 0.00926979/step, 3.91263 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48480500 1997.7687 10630.3076 6941.8766 90.7972 -81257.0587 523.2140 0.0000 0.0000 24202.6677 -36870.4268 307.5707 -61073.0946 -36693.2639 311.3860 -679.9040 -654.6853 351604.9358 10.2737 9.5832 LDB: ============= START OF LOAD BALANCING ============== 90807.9 LDB: ============== END OF LOAD BALANCING =============== 90807.9 LDB: =============== DONE WITH MIGRATION ================ 90807.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90808.3 LDB: Largest compute 3083 load 0.044001 is 13.4% of average load 0.328095 LDB: Average compute 0.011189 is 3.4% of average load 0.328095 LDB: TIME 90808.3 LOAD: AVG 0.328095 MAX 0.356125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90808.3 LOAD: AVG 0.328095 MAX 0.356125 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90808.3 LOAD: AVG 0.328095 MAX 0.345832 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90808.3 LDB: =============== DONE WITH MIGRATION ================ 90808.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48481000 -173.84 144.829 541.531 144.829 -127.155 -24.1545 541.531 -24.1545 -32.9419 GPRESSURE: 48481000 -43.0081 88.03 479.562 46.077 -156.357 67.0826 432.01 99.9491 -46.7643 PRESSAVG: 48481000 58.5677 8.5682 4.85757 8.5682 -35.4597 24.515 4.85757 24.515 -15.7601 GPRESSAVG: 48481000 59.4288 7.39204 6.24376 8.52751 -35.9746 27.509 4.27382 23.5542 -16.8535 TIMING: 48481000 CPU: 90806.4, 0.00927188/step Wall: 90806.4, 0.00927188/step, 3.91222 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48481000 1929.7388 10370.6210 6922.8471 83.7071 -81191.8034 549.2678 0.0000 0.0000 24324.4064 -37011.2153 309.1177 -61335.6217 -36836.1160 309.4922 -111.3123 -82.0432 350124.4514 2.4493 2.2002 PRESSURE: 48481500 567.44 353.312 -78.9722 353.312 714.641 139.877 -78.9722 139.877 746.647 GPRESSURE: 48481500 674.341 512.914 -26.3925 488.66 764.611 25.7055 -116.195 27.2593 671.87 PRESSAVG: 48481500 9.24761 -20.8115 42.201 -20.8115 -42.4157 20.0185 42.201 20.0185 -23.6842 GPRESSAVG: 48481500 8.09264 -20.7264 42.4673 -20.0612 -43.5475 18.3907 42.5832 19.2663 -23.7851 TIMING: 48481500 CPU: 90811, 0.00932026/step Wall: 90811, 0.00932026/step, 3.93134 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48481500 1874.7718 10404.7948 6896.2903 77.5140 -81693.4822 746.4101 0.0000 0.0000 24440.4983 -37253.2031 310.5930 -61693.7013 -37074.5407 310.2173 676.2426 703.6075 349297.8372 -18.9507 -19.7466 PRESSURE: 48482000 -320.918 -32.3411 257.359 -32.3411 152.416 -148.421 257.359 -148.421 -217.397 GPRESSURE: 48482000 -252.782 77.5838 229.279 13.8736 274.133 -84.1343 154.527 52.6876 -332.755 PRESSAVG: 48482000 54.0818 -23.5524 33.8263 -23.5524 -20.4718 7.25473 33.8263 7.25473 9.29567 GPRESSAVG: 48482000 54.9177 -22.7157 33.6757 -25.0521 -21.4737 8.42304 32.442 8.00069 8.3072 TIMING: 48482000 CPU: 90815.7, 0.00931705/step Wall: 90815.7, 0.00931705/step, 3.92869 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48482000 1906.9495 10489.7888 6923.9989 95.4504 -81631.0288 736.9159 0.0000 0.0000 24376.6301 -37101.2951 309.7814 -61477.9253 -36919.7805 310.1713 -128.6330 -103.8010 350260.5033 14.3019 13.9171 PRESSURE: 48482500 -456.933 -204.655 120.243 -204.655 -838.707 -56.2535 120.243 -56.2535 201.369 GPRESSURE: 48482500 -529.962 -183.137 170.824 -58.0926 -699.431 19.3159 19.8682 -55.3669 181.396 PRESSAVG: 48482500 11.6991 -30.4158 28.7584 -30.4158 -20.3684 4.37108 28.7584 4.37108 -1.21095 GPRESSAVG: 48482500 11.2422 -29.2061 28.5693 -30.6379 -21.1306 4.46594 28.8432 4.92507 -0.245952 TIMING: 48482500 CPU: 90820.3, 0.00925935/step Wall: 90820.3, 0.00925935/step, 3.90307 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48482500 1922.4863 10465.2662 6867.5965 91.2115 -81319.0110 494.6880 0.0000 0.0000 24415.0919 -37062.6705 310.2702 -61477.7625 -36879.1766 309.7875 -364.7567 -349.3325 350125.2596 -3.2934 -3.3781 LDB: ============= START OF LOAD BALANCING ============== 90822.8 LDB: ============== END OF LOAD BALANCING =============== 90822.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90822.8 LDB: ============= START OF LOAD BALANCING ============== 90823.2 LDB: Largest compute 3084 load 0.047139 is 14.3% of average load 0.329522 LDB: Average compute 0.011238 is 3.4% of average load 0.329522 LDB: TIME 90823.2 LOAD: AVG 0.329522 MAX 0.351772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90823.2 LOAD: AVG 0.329522 MAX 0.351772 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90823.2 LOAD: AVG 0.329522 MAX 0.34714 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90823.2 LDB: =============== DONE WITH MIGRATION ================ 90823.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48483000 -359.162 -122.467 -214.523 -122.467 175.215 -144.315 -214.523 -144.315 -349.949 GPRESSURE: 48483000 -338.914 -302.559 -19.03 -91.2853 176.327 -237.371 -129.404 -76.2805 -315.079 PRESSAVG: 48483000 -4.99075 -29.8021 9.10927 -29.8021 -0.0313303 27.9155 9.10927 27.9155 0.684636 GPRESSAVG: 48483000 -4.94345 -29.5933 8.88291 -31.8572 -0.262578 28.8286 7.13208 24.8142 -0.8729 TIMING: 48483000 CPU: 90825, 0.00927268/step Wall: 90825, 0.00927268/step, 3.9074 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48483000 1923.9407 10374.1019 6893.2224 85.2902 -81470.0141 685.5934 0.0000 0.0000 24388.1288 -37119.7367 309.9275 -61507.8655 -36939.3471 310.0356 -177.9654 -159.2217 350488.4373 -1.4458 -2.0263 PRESSURE: 48483500 -49.4423 -103.386 -132.986 -103.386 -549.561 -184.071 -132.986 -184.071 -97.971 GPRESSURE: 48483500 -8.98116 -173.513 -30.4828 -3.4767 -514.161 -53.3361 59.9349 -336.156 -133.318 PRESSAVG: 48483500 15.8619 -47.6302 67.2108 -47.6302 31.0893 10.1044 67.2108 10.1044 43.728 GPRESSAVG: 48483500 14.42 -47.935 68.5657 -45.0546 31.6835 9.16613 69.3235 9.10077 45.2515 TIMING: 48483500 CPU: 90829.6, 0.00922414/step Wall: 90829.6, 0.00922414/step, 3.88567 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48483500 1946.9288 10471.0144 6856.5497 82.9667 -81540.8601 718.9568 0.0000 0.0000 24245.3442 -37219.0995 308.1130 -61464.4437 -37046.5515 309.6383 -232.3248 -218.8201 349540.0066 30.2264 30.4516 PRESSURE: 48484000 -560.4 240.483 164.685 240.483 -214.246 -371.247 164.685 -371.247 -434.89 GPRESSURE: 48484000 -467.609 175.445 262.384 304.236 -280.252 -291.221 -20.0978 -448.753 -360.644 PRESSAVG: 48484000 34.3158 -0.0842813 22.771 -0.0842812 51.8339 18.8608 22.771 18.8608 -22.4607 GPRESSAVG: 48484000 33.4568 0.254289 23.3671 1.4278 51.2741 17.9922 19.687 20.989 -21.9235 TIMING: 48484000 CPU: 90834.2, 0.00922676/step Wall: 90834.2, 0.00922676/step, 3.88549 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48484000 1954.5088 10434.3538 6935.2954 79.3331 -81658.1664 712.2906 0.0000 0.0000 24407.5031 -37134.8815 310.1737 -61542.3846 -36955.2669 310.0385 -403.1787 -369.5019 349267.3777 21.2297 20.9358 LDB: ============= START OF LOAD BALANCING ============== 90837.6 LDB: ============== END OF LOAD BALANCING =============== 90837.6 LDB: =============== DONE WITH MIGRATION ================ 90837.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90837.9 LDB: Largest compute 3084 load 0.043618 is 13.2% of average load 0.330495 LDB: Average compute 0.011253 is 3.4% of average load 0.330495 LDB: TIME 90837.9 LOAD: AVG 0.330495 MAX 0.352539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90837.9 LOAD: AVG 0.330495 MAX 0.352539 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90837.9 LOAD: AVG 0.330495 MAX 0.347193 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90838 LDB: =============== DONE WITH MIGRATION ================ 90838 Info: useSync: 1 useProxySync: 0 PRESSURE: 48484500 -82.7727 -96.5641 -318.908 -96.5641 78.7356 106.627 -318.908 106.627 -203.631 GPRESSURE: 48484500 -102.588 -226.136 -230.339 -94.1534 133.741 166.651 -411.562 60.1051 -172.577 PRESSAVG: 48484500 9.06094 1.63102 6.50764 1.63102 15.3185 -55.8455 6.50764 -55.8455 -26.8925 GPRESSAVG: 48484500 9.58414 0.703912 6.2262 1.67737 16.9499 -56.9297 9.57305 -57.2091 -27.4144 TIMING: 48484500 CPU: 90838.8, 0.00921672/step Wall: 90838.8, 0.00921672/step, 3.87998 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48484500 1924.7062 10446.5559 6877.4191 76.5209 -81480.9570 669.4774 0.0000 0.0000 24531.0972 -36955.1803 311.7444 -61486.2775 -36774.4974 309.8396 -69.2226 -47.1415 348827.1036 -0.8377 -0.2934 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 -454.03 -378.178 200.424 -378.178 -709.264 -11.4008 200.424 -11.4008 -557.653 GPRESSURE: 48485000 -242.498 -311.711 -20.0948 -318.818 -734.554 -34.3297 171.694 -173.795 -684.898 PRESSAVG: 48485000 6.20495 -23.8127 -0.835855 -23.8127 -15.864 -21.3821 -0.835855 -21.3821 22.5345 GPRESSAVG: 48485000 6.79997 -23.567 1.64732 -25.7569 -18.5999 -22.7455 -2.24211 -22.1576 21.6455 TIMING: 48485000 CPU: 90843.4, 0.00929072/step Wall: 90843.4, 0.00929072/step, 3.90984 hours remaining, 3950.980469 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: 48485000 1930.2405 10475.5964 6841.1342 95.2017 -81242.6379 711.9339 0.0000 0.0000 24450.9056 -36737.6256 310.7253 -61188.5312 -36563.7369 310.9466 -573.6492 -553.9834 351000.4726 4.2918 3.2819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48485000 PRESSURE: 48485500 -334.977 -109.888 -22.7171 -109.888 251.147 -125.591 -22.7171 -125.591 596.515 GPRESSURE: 48485500 -224.171 -133.35 -55.4889 -125.191 207.639 -113.861 -116.723 -80.0737 563.45 PRESSAVG: 48485500 -38.0437 0.0231351 20.3349 0.0231351 51.0728 -42.1394 20.3349 -42.1394 3.85226 GPRESSAVG: 48485500 -36.8249 0.234699 21.3793 0.64816 51.4744 -40.9383 19.0588 -43.0863 3.22297 TIMING: 48485500 CPU: 90848.1, 0.00930638/step Wall: 90848.1, 0.00930638/step, 3.91514 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48485500 1893.3881 10588.7195 6887.3301 81.8818 -81223.9789 449.1100 0.0000 0.0000 24286.6998 -37036.8496 308.6385 -61323.5495 -36864.0629 310.5578 170.8949 182.3061 349119.2363 5.6271 5.9575 LDB: ============= START OF LOAD BALANCING ============== 90852.4 LDB: ============== END OF LOAD BALANCING =============== 90852.4 LDB: =============== DONE WITH MIGRATION ================ 90852.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90852.8 LDB: Largest compute 3084 load 0.042459 is 13.0% of average load 0.327559 LDB: Average compute 0.011208 is 3.4% of average load 0.327559 LDB: TIME 90852.8 LOAD: AVG 0.327559 MAX 0.359361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90852.8 LOAD: AVG 0.327559 MAX 0.359361 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90852.8 LOAD: AVG 0.327559 MAX 0.34466 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90852.8 LDB: =============== DONE WITH MIGRATION ================ 90852.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48486000 374.417 -18.6871 -53.8113 -18.6871 332.818 -386.335 -53.8113 -386.335 231.15 GPRESSURE: 48486000 416.844 -116.495 128.944 2.77588 414.439 -289.932 -101.901 -332.737 167.114 PRESSAVG: 48486000 -4.21273 7.79843 -36.0223 7.79843 17.7813 7.53477 -36.0223 7.53477 14.9712 GPRESSAVG: 48486000 -5.64156 8.13643 -37.3879 9.06068 16.8363 5.01727 -35.1912 10.9155 15.3541 TIMING: 48486000 CPU: 90852.7, 0.00925021/step Wall: 90852.7, 0.00925021/step, 3.89023 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48486000 1989.3911 10468.1919 6846.6793 80.5490 -81666.8356 882.7543 0.0000 0.0000 24392.0720 -37007.1978 309.9776 -61399.2698 -36833.7551 310.1752 312.7951 332.7992 350124.8842 9.5133 8.8496 PRESSURE: 48486500 30.8158 -390.005 44.0844 -390.005 744.484 -24.2174 44.0844 -24.2174 256.037 GPRESSURE: 48486500 63.351 -447.373 44.1833 -394.784 735.276 -30.1917 0.605404 -60.836 288.963 PRESSAVG: 48486500 -21.2237 43.3112 59.0633 43.3112 34.0246 31.4832 59.0633 31.4832 13.9188 GPRESSAVG: 48486500 -20.341 43.7435 58.0429 43.0472 35.2077 32.2889 61.4668 31.9216 13.0395 TIMING: 48486500 CPU: 90857.3, 0.00922373/step Wall: 90857.3, 0.00922373/step, 3.87781 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48486500 1923.7938 10549.7178 6917.6457 77.3650 -81737.9000 963.8825 0.0000 0.0000 24344.2049 -36961.2902 309.3693 -61305.4951 -36792.4699 310.9490 343.7790 362.5300 350189.4863 8.9066 9.3021 PRESSURE: 48487000 490.102 496.164 389.342 496.164 289.09 -38.7273 389.342 -38.7273 352.477 GPRESSURE: 48487000 505.498 437.607 225.74 377.909 305.702 -5.627 365.007 -9.16159 435.744 PRESSAVG: 48487000 -19.8767 16.0272 69.4373 16.0272 -13.7602 11.113 69.4373 11.113 2.61086 GPRESSAVG: 48487000 -20.2999 16.5688 69.7027 15.8732 -14.5944 13.7728 68.7597 10.7862 2.4352 TIMING: 48487000 CPU: 90862, 0.00924058/step Wall: 90862, 0.00924058/step, 3.88361 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48487000 1872.1688 10324.7075 6806.7973 76.8265 -81574.2545 785.3554 0.0000 0.0000 24486.9296 -37221.4695 311.1831 -61708.3991 -37039.9147 309.3799 377.2229 415.6479 350750.5593 -10.3420 -10.8197 LDB: ============= START OF LOAD BALANCING ============== 90867.2 LDB: ============== END OF LOAD BALANCING =============== 90867.2 LDB: =============== DONE WITH MIGRATION ================ 90867.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90867.6 LDB: Largest compute 3083 load 0.043226 is 13.1% of average load 0.329113 LDB: Average compute 0.011229 is 3.4% of average load 0.329113 LDB: TIME 90867.6 LOAD: AVG 0.329113 MAX 0.353552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90867.6 LOAD: AVG 0.329113 MAX 0.353552 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90867.6 LOAD: AVG 0.329113 MAX 0.346956 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90867.6 LDB: =============== DONE WITH MIGRATION ================ 90867.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48487500 -226.107 -114.525 -421.734 -114.525 -435.491 -152.321 -421.734 -152.321 -139.349 GPRESSURE: 48487500 -220.437 -62.754 -505.772 -155.783 -325.508 -167.228 -294.896 -153.89 -162.882 PRESSAVG: 48487500 -14.704 -22.8018 28.3239 -22.8018 -0.518104 3.75408 28.3239 3.75408 22.2691 GPRESSAVG: 48487500 -15.2278 -22.3676 27.2716 -22.1199 -0.88237 2.35184 30.0653 2.3625 20.5461 TIMING: 48487500 CPU: 90866.6, 0.00927558/step Wall: 90866.6, 0.00927558/step, 3.89703 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48487500 1965.2256 10483.5650 6852.1784 89.3253 -81389.5942 738.8109 0.0000 0.0000 24353.7419 -36906.7470 309.4905 -61260.4890 -36733.5249 309.8738 -266.9826 -236.2758 350740.7288 2.3490 1.4786 PRESSURE: 48488000 -22.4583 129.517 50.6775 129.517 202.294 44.9586 50.6775 44.9586 421.603 GPRESSURE: 48488000 19.579 115.614 131.207 106.994 206.082 116.169 -101.83 135.993 425.442 PRESSAVG: 48488000 2.58895 58.0193 -8.92922 58.0193 49.5666 20.5758 -8.92922 20.5758 -27.3933 GPRESSAVG: 48488000 3.71632 58.4031 -9.19964 59.0975 49.1486 20.2445 -10.4094 19.5839 -27.8869 TIMING: 48488000 CPU: 90871.2, 0.00928838/step Wall: 90871.2, 0.00928838/step, 3.90112 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48488000 1924.7914 10536.8303 6843.3328 86.1665 -81287.4413 610.7775 0.0000 0.0000 24533.4098 -36752.1331 311.7738 -61285.5428 -36576.1707 310.9003 200.4796 217.0343 350138.6221 8.2541 8.3260 PRESSURE: 48488500 124.263 218.413 495.223 218.413 457.959 -1.14039 495.223 -1.14039 61.8188 GPRESSURE: 48488500 136.543 268.719 451.794 122.541 431.184 -114.782 288.048 42.2102 199.302 PRESSAVG: 48488500 -14.0277 6.54084 24.6278 6.54084 11.1847 5.88751 24.6278 5.88751 -3.035 GPRESSAVG: 48488500 -13.3422 8.31664 25.3888 8.59909 9.29009 6.55733 24.7563 5.73116 -2.80801 TIMING: 48488500 CPU: 90875.9, 0.00922953/step Wall: 90875.9, 0.00922953/step, 3.87512 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48488500 1887.4949 10412.3015 6841.4176 100.4952 -81419.4502 748.9908 0.0000 0.0000 24545.9198 -36882.8305 311.9327 -61428.7502 -36692.5606 311.5966 214.6803 255.6765 349459.1573 -1.9593 -2.2867 LDB: ============= START OF LOAD BALANCING ============== 90882 LDB: ============== END OF LOAD BALANCING =============== 90882 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90882 LDB: ============= START OF LOAD BALANCING ============== 90882.4 LDB: Largest compute 666 load 0.041656 is 12.6% of average load 0.329313 LDB: Average compute 0.011224 is 3.4% of average load 0.329313 LDB: TIME 90882.4 LOAD: AVG 0.329313 MAX 0.357411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90882.4 LOAD: AVG 0.329313 MAX 0.357411 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90882.4 LOAD: AVG 0.329313 MAX 0.347186 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90882.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90882.4 PRESSURE: 48489000 -84.1981 317.084 -100.769 317.084 215.188 106.671 -100.769 106.671 293.129 GPRESSURE: 48489000 -202.103 269.944 -174.037 250.02 324.543 -44.5704 21.0831 150.511 361.375 PRESSAVG: 48489000 21.5022 -10.1147 7.5593 -10.1147 -28.8593 23.2371 7.5593 23.2371 13.706 GPRESSAVG: 48489000 21.9673 -8.96078 4.56212 -12.0301 -31.1292 24.1038 9.59048 24.1659 12.9668 TIMING: 48489000 CPU: 90880.5, 0.00925366/step Wall: 90880.5, 0.00925366/step, 3.88397 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48489000 1908.5090 10446.2268 6840.7772 79.9750 -81375.2158 612.2685 0.0000 0.0000 24545.9797 -36941.4797 311.9335 -61487.4594 -36762.1698 310.1187 141.3731 161.2715 350211.9491 2.1163 1.2683 PRESSURE: 48489500 82.3983 100.05 -146.967 100.05 78.1129 72.4488 -146.967 72.4488 -291.122 GPRESSURE: 48489500 165.334 -16.9815 -265.904 189.881 -3.61651 104.867 -112.504 -68.1524 -214.913 PRESSAVG: 48489500 4.02396 33.8604 33.4062 33.8604 -50.7367 26.7939 33.4062 26.7939 -9.18236 GPRESSAVG: 48489500 3.2431 32.7241 34.0837 37.2698 -52.4792 26.3074 32.2098 24.0637 -8.98721 TIMING: 48489500 CPU: 90885.1, 0.00926463/step Wall: 90885.1, 0.00926463/step, 3.88729 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48489500 1904.0418 10416.6789 6877.1750 80.6178 -81466.5451 630.0153 0.0000 0.0000 24330.5419 -37227.4743 309.1957 -61558.0162 -37048.6438 309.5992 -43.5370 -17.7318 349234.4167 -18.6317 -19.4078 WRITING COORDINATES TO DCD FILE AT STEP 48490000 WRITING COORDINATES TO RESTART FILE AT STEP 48490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48490000 -400.821 184.929 -186.15 184.929 52.2614 387.364 -186.15 387.364 -126.549 GPRESSURE: 48490000 -491.394 77.5964 -49.409 195.006 117.083 366.932 -99.0806 292.461 34.0938 PRESSAVG: 48490000 -40.4545 36.2276 4.01924 36.2276 89.9255 62.8232 4.01924 62.8232 3.99909 GPRESSAVG: 48490000 -41.8556 38.2208 3.03876 34.5654 88.9187 63.3412 3.85415 62.5943 3.72699 TIMING: 48490000 CPU: 90889.8, 0.00928292/step Wall: 90889.8, 0.00928292/step, 3.89367 hours remaining, 3950.980469 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: 48490000 1916.4110 10680.1298 6823.1691 78.8989 -81460.5646 568.4537 0.0000 0.0000 24463.6335 -36929.8686 310.8870 -61393.5021 -36759.5105 309.9148 -158.3694 -113.4058 350678.5428 17.8234 16.9300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48490000 PRESSURE: 48490500 181.221 206.662 253.905 206.662 -494.937 -528.112 253.905 -528.112 124.403 GPRESSURE: 48490500 256.436 105.04 134.122 206.191 -386.947 -434.362 381.286 -506.219 24.7132 PRESSAVG: 48490500 -6.91015 17.945 35.4964 17.945 30.3267 -19.7409 35.4964 -19.7409 -3.02233 GPRESSAVG: 48490500 -6.20036 20.6252 36.5549 16.912 30.9137 -20.6209 35.3257 -20.4792 -3.68484 TIMING: 48490500 CPU: 90894.3, 0.00918053/step Wall: 90894.3, 0.00918052/step, 3.84944 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48490500 1914.2219 10365.8468 6863.6526 95.0331 -81328.2556 616.1415 0.0000 0.0000 24312.7951 -37160.5646 308.9702 -61473.3597 -36975.6764 310.1166 -63.1045 -35.2661 350140.8321 6.7981 7.0095 LDB: ============= START OF LOAD BALANCING ============== 90896.8 LDB: ============== END OF LOAD BALANCING =============== 90896.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90896.8 LDB: ============= START OF LOAD BALANCING ============== 90897.2 LDB: Largest compute 1084 load 0.041922 is 12.7% of average load 0.329748 LDB: Average compute 0.011257 is 3.4% of average load 0.329748 LDB: TIME 90897.2 LOAD: AVG 0.329748 MAX 0.353163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90897.2 LOAD: AVG 0.329748 MAX 0.353163 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90897.2 LOAD: AVG 0.329748 MAX 0.347491 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90897.2 LDB: =============== DONE WITH MIGRATION ================ 90897.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48491000 232.807 67.7395 -21.5334 67.7395 4.86512 30.5603 -21.5334 30.5603 -241.768 GPRESSURE: 48491000 246.603 127.39 -190.252 51.3172 -124.861 174.264 -262.639 -97.3549 -118.627 PRESSAVG: 48491000 -26.796 55.9512 -22.9054 55.9512 38.6407 16.2811 -22.9054 16.2811 8.08114 GPRESSAVG: 48491000 -26.2551 54.4123 -22.9577 57.9942 40.795 16.4833 -21.4366 17.281 7.30066 TIMING: 48491000 CPU: 90899, 0.0093413/step Wall: 90899, 0.0093413/step, 3.91556 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48491000 1921.0204 10426.0543 6907.9003 90.4507 -81506.3564 700.7890 0.0000 0.0000 24417.1521 -37042.9896 310.2963 -61460.1417 -36864.4598 309.8275 -1.3650 1.0383 348956.2275 6.6419 7.2802 PRESSURE: 48491500 -461.458 -111.799 212.41 -111.799 -539.374 -247.16 212.41 -247.16 -503.6 GPRESSURE: 48491500 -345.258 13.1854 234.64 -170.956 -618.782 -307.607 89.2593 -117.124 -504.102 PRESSAVG: 48491500 19.7115 -7.58492 -30.9555 -7.58492 16.5857 34.1297 -30.9555 34.1297 2.41047 GPRESSAVG: 48491500 20.8618 -6.07829 -31.8573 -8.16178 16.1027 33.532 -30.6445 36.585 2.24997 TIMING: 48491500 CPU: 90903.7, 0.00932497/step Wall: 90903.7, 0.00932497/step, 3.90742 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48491500 1884.5155 10464.6639 6877.4161 91.0799 -81342.8419 552.4894 0.0000 0.0000 24304.0980 -37168.5791 308.8596 -61472.6771 -36997.0752 309.5595 -501.4773 -489.3808 349694.0871 12.9026 13.0715 PRESSURE: 48492000 -353.366 -208.486 138.465 -208.486 252.254 35.6707 138.465 35.6707 -117.035 GPRESSURE: 48492000 -320.77 -255.478 275.827 -159.374 283.053 42.5484 -107.054 183.206 -92.1342 PRESSAVG: 48492000 -19.6701 -22.1525 6.63038 -22.1525 42.9647 -14.4343 6.63038 -14.4343 26.0917 GPRESSAVG: 48492000 -20.411 -22.0054 6.49574 -20.8316 44.1894 -13.2477 5.89012 -17.2943 25.6175 TIMING: 48492000 CPU: 90908.3, 0.00929073/step Wall: 90908.3, 0.00929072/step, 3.89178 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48492000 1906.9330 10468.6937 6842.2342 97.4944 -81478.8374 801.0302 0.0000 0.0000 24534.8475 -36827.6043 311.7920 -61362.4519 -36656.3917 310.2421 -72.7160 -43.2836 349114.0620 16.4621 16.4653 LDB: ============= START OF LOAD BALANCING ============== 90911.7 LDB: ============== END OF LOAD BALANCING =============== 90911.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90911.7 LDB: ============= START OF LOAD BALANCING ============== 90912.1 LDB: Largest compute 454 load 0.042303 is 12.9% of average load 0.328538 LDB: Average compute 0.011217 is 3.4% of average load 0.328538 LDB: TIME 90912.1 LOAD: AVG 0.328538 MAX 0.35207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90912.1 LOAD: AVG 0.328538 MAX 0.35207 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90912.1 LOAD: AVG 0.328538 MAX 0.34639 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90912.1 LDB: =============== DONE WITH MIGRATION ================ 90912.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48492500 -595.272 26.6726 -393.793 26.6726 -105.276 180.055 -393.793 180.055 -203.356 GPRESSURE: 48492500 -413.265 85.0002 -344.523 62.9705 -293.801 168.864 -203.43 215.566 -133.041 PRESSAVG: 48492500 8.36826 26.237 48.0415 26.237 46.523 7.04403 48.0415 7.04403 17.7305 GPRESSAVG: 48492500 10.3618 25.3104 46.1688 26.289 45.8837 5.58304 50.2875 5.74734 17.8948 TIMING: 48492500 CPU: 90912.9, 0.0092268/step Wall: 90912.9, 0.0092268/step, 3.86372 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48492500 1915.4839 10464.7019 6894.7043 86.8033 -81451.7977 541.4546 0.0000 0.0000 24574.9816 -36973.6682 312.3021 -61548.6498 -36795.1162 310.8632 -301.3011 -280.0356 349972.8778 24.2072 24.7134 PRESSURE: 48493000 337.732 -309.21 212.406 -309.21 305.201 -22.6061 212.406 -22.6061 -787.425 GPRESSURE: 48493000 229.802 -280.688 170.426 29.8674 330.206 -25.7784 237.184 -134.257 -649.454 PRESSAVG: 48493000 -15.5653 29.6239 -42.5121 29.6239 29.9328 -2.34012 -42.5121 -2.34012 -42.5509 GPRESSAVG: 48493000 -17.0123 30.7815 -42.4759 32.8114 29.7675 -1.02495 -43.1486 -3.68516 -42.2334 TIMING: 48493000 CPU: 90917.6, 0.00927347/step Wall: 90917.6, 0.00927347/step, 3.88198 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48493000 1890.4485 10489.3921 6832.5206 91.1767 -81644.3365 799.4072 0.0000 0.0000 24309.0569 -37232.3345 308.9227 -61541.3914 -37050.7339 310.5264 -48.1641 -29.8154 349667.1857 -9.3945 -9.8261 PRESSURE: 48493500 402.672 483.299 37.9632 483.299 132.307 70.5585 37.9632 70.5585 9.49738 GPRESSURE: 48493500 333.208 415.906 24.4559 461.374 230.197 100.296 -48.1741 -46.3877 34.8373 PRESSAVG: 48493500 111.466 18.8423 52.1379 18.8423 -68.0679 19.7821 52.1379 19.7821 8.75652 GPRESSAVG: 48493500 110.022 18.5574 52.1671 16.5109 -69.231 19.7956 52.153 19.1029 9.17145 TIMING: 48493500 CPU: 90922.2, 0.00931834/step Wall: 90922.2, 0.00931834/step, 3.89947 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48493500 1906.0696 10475.0948 6875.8977 96.7434 -81807.6332 814.7502 0.0000 0.0000 24359.2315 -37279.8460 309.5603 -61639.0775 -37107.1680 309.5533 181.4922 199.4140 349023.9926 17.3848 16.6542 LDB: ============= START OF LOAD BALANCING ============== 90926.5 LDB: ============== END OF LOAD BALANCING =============== 90926.5 LDB: =============== DONE WITH MIGRATION ================ 90926.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90926.9 LDB: Largest compute 3084 load 0.041444 is 12.6% of average load 0.329973 LDB: Average compute 0.011255 is 3.4% of average load 0.329973 LDB: TIME 90926.9 LOAD: AVG 0.329973 MAX 0.353883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90926.9 LOAD: AVG 0.329973 MAX 0.353883 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90926.9 LOAD: AVG 0.329973 MAX 0.347474 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90926.9 LDB: =============== DONE WITH MIGRATION ================ 90926.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48494000 -89.331 50.0025 -90.1686 50.0025 -119.129 -114.257 -90.1686 -114.257 -92.0566 GPRESSURE: 48494000 -113.472 -37.0151 189.374 -16.8069 -65.3664 -181.416 40.3244 -124.652 -85.7237 PRESSAVG: 48494000 -18.9449 4.16414 46.3642 4.16414 14.7517 -24.6945 46.3642 -24.6945 9.12093 GPRESSAVG: 48494000 -18.4968 3.72483 47.2935 4.66507 14.1942 -24.9004 46.7422 -24.8337 8.54446 TIMING: 48494000 CPU: 90926.9, 0.00926561/step Wall: 90926.9, 0.00926561/step, 3.87611 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48494000 1910.4186 10428.5198 6871.3812 86.4953 -81237.2105 568.8807 0.0000 0.0000 24319.3833 -37052.1317 309.0539 -61371.5150 -36868.1086 309.3895 -100.1721 -88.1874 351606.6019 1.6426 1.4140 PRESSURE: 48494500 -58.0854 -285.677 -69.6092 -285.677 -349.492 -126.59 -69.6092 -126.59 -124.721 GPRESSURE: 48494500 -130.32 -363.609 -219.29 -443.994 -382.846 12.1842 -122.796 -113.516 45.6225 PRESSAVG: 48494500 73.8849 -13.6177 60.5299 -13.6177 -8.96479 -60.6094 60.5299 -60.6094 -19.3335 GPRESSAVG: 48494500 71.3667 -12.3871 61.1672 -14.1989 -8.48017 -57.9079 59.0432 -58.9696 -17.35 TIMING: 48494500 CPU: 90931.5, 0.00923535/step Wall: 90931.5, 0.00923535/step, 3.86217 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48494500 1899.7405 10530.8018 6886.8927 93.8653 -81668.6907 629.2688 0.0000 0.0000 24250.7770 -37377.3446 308.1820 -61628.1217 -37187.6580 309.6801 -177.4327 -155.8480 349229.3764 15.1955 15.1789 PRESSURE: 48495000 -150.071 3.0593 -290.945 3.0593 266.07 -97.464 -290.945 -97.464 -102.962 GPRESSURE: 48495000 -25.756 -12.6991 -394.407 0.292156 180.067 -129.153 -9.479 -196.786 -64.0945 PRESSAVG: 48495000 63.4497 9.67166 59.4276 9.67166 -17.3889 -30.1471 59.4276 -30.1471 -13.501 GPRESSAVG: 48495000 63.7186 9.13114 59.7276 9.8345 -15.5552 -32.1574 60.3535 -29.1351 -14.8007 TIMING: 48495000 CPU: 90936.1, 0.00929853/step Wall: 90936.1, 0.00929853/step, 3.8873 hours remaining, 3950.980469 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: 48495000 1854.2284 10458.9285 6865.0348 80.5169 -81430.1005 720.1367 0.0000 0.0000 24397.8816 -37053.3737 310.0515 -61451.2553 -36877.0898 310.0573 4.3457 30.0723 350508.3436 10.8533 11.1209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48495000 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 LDB: ============= START OF LOAD BALANCING ============== 90941.4 LDB: ============== END OF LOAD BALANCING =============== 90941.4 LDB: =============== DONE WITH MIGRATION ================ 90941.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90941.7 LDB: Largest compute 590 load 0.041610 is 12.7% of average load 0.328192 LDB: Average compute 0.011219 is 3.4% of average load 0.328192 LDB: TIME 90941.8 LOAD: AVG 0.328192 MAX 0.353717 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90941.8 LOAD: AVG 0.328192 MAX 0.353717 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90941.8 LOAD: AVG 0.328192 MAX 0.345633 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90941.8 LDB: =============== DONE WITH MIGRATION ================ 90941.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48495500 381.225 -183.864 -39.636 -183.864 332.307 -8.27741 -39.636 -8.27741 519.039 GPRESSURE: 48495500 436.526 8.99551 -55.5501 -87.5938 333.991 6.11945 -227.772 -5.66202 587.336 PRESSAVG: 48495500 -37.5725 22.5291 16.8284 22.5291 84.4004 -57.7618 16.8284 -57.7618 22.4875 GPRESSAVG: 48495500 -36.6094 21.7592 15.5302 22.7 83.5316 -58.655 15.3314 -58.0645 22.6231 TIMING: 48495500 CPU: 90940.8, 0.00930055/step Wall: 90940.8, 0.00930055/step, 3.88686 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48495500 1913.2466 10348.0717 6825.7944 86.6626 -81450.7613 713.1546 0.0000 0.0000 24296.2723 -37267.5591 308.7602 -61563.8314 -37092.6926 309.6411 410.8570 452.6179 349272.4675 23.1051 23.1817 PRESSURE: 48496000 -274.386 302.49 74.4529 302.49 -241.234 -377.459 74.4529 -377.459 -443.79 GPRESSURE: 48496000 -272.907 168.86 -1.48621 218.151 -120.964 -283.922 172.446 -159.992 -521.383 PRESSAVG: 48496000 59.8273 45.6869 -18.4842 45.6869 -54.2203 -14.2945 -18.4842 -14.2945 3.58443 GPRESSAVG: 48496000 57.9332 45.7955 -15.7527 46.489 -54.4168 -15.7248 -17.264 -13.6178 5.5789 TIMING: 48496000 CPU: 90945.4, 0.00929628/step Wall: 90945.4, 0.00929628/step, 3.88378 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48496000 1944.6060 10487.2200 6829.8575 84.6450 -81278.5197 393.5297 0.0000 0.0000 24401.8112 -37136.8501 310.1014 -61538.6614 -36970.5181 310.1239 -319.8033 -305.0846 350790.2941 3.0638 3.0318 PRESSURE: 48496500 -174.646 -148.864 -357.228 -148.864 691.803 235.712 -357.228 235.712 -413.89 GPRESSURE: 48496500 -124.856 -113.447 -266.204 -166.759 501.885 381.077 -412.584 42.3541 -151.141 PRESSAVG: 48496500 -3.67598 -5.45064 -43.3902 -5.45064 -46.939 -45.7962 -43.3902 -45.7962 0.0235034 GPRESSAVG: 48496500 -0.628058 -6.64236 -43.2823 -6.46015 -45.8668 -44.3776 -43.2333 -46.5383 -0.99185 TIMING: 48496500 CPU: 90950.1, 0.00932965/step Wall: 90950.1, 0.00932965/step, 3.89642 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48496500 1915.8413 10459.5722 6905.1707 98.1324 -81433.2533 710.0416 0.0000 0.0000 24239.0451 -37105.4501 308.0329 -61344.4952 -36931.2633 310.3964 34.4225 75.2960 350489.2200 -16.8638 -15.8289 LDB: ============= START OF LOAD BALANCING ============== 90956.3 LDB: ============== END OF LOAD BALANCING =============== 90956.3 LDB: =============== DONE WITH MIGRATION ================ 90956.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90956.6 LDB: Largest compute 1084 load 0.046653 is 14.2% of average load 0.328955 LDB: Average compute 0.011233 is 3.4% of average load 0.328955 LDB: TIME 90956.6 LOAD: AVG 0.328955 MAX 0.353737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90956.6 LOAD: AVG 0.328955 MAX 0.353737 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90956.6 LOAD: AVG 0.328955 MAX 0.346493 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90956.6 LDB: =============== DONE WITH MIGRATION ================ 90956.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48497000 -287.381 -91.8547 87.6692 -91.8547 -258.636 -48.125 87.6692 -48.125 -692.142 GPRESSURE: 48497000 -241.87 -164.467 151.827 -211.757 -270.843 -151.16 -125.433 -107.116 -674.237 PRESSAVG: 48497000 53.3757 81.6048 45.6867 81.6048 -31.7661 -2.44251 45.6867 -2.44251 -4.03678 GPRESSAVG: 48497000 52.6217 81.2416 43.5875 83.3565 -31.6919 -1.72944 43.8207 -1.26648 -4.91848 TIMING: 48497000 CPU: 90954.7, 0.00930034/step Wall: 90954.7, 0.00930034/step, 3.88289 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48497000 1928.1255 10515.3859 6887.6287 91.2883 -81576.0095 838.1052 0.0000 0.0000 24369.3883 -36946.0876 309.6894 -61315.4759 -36773.4049 309.9358 -412.7196 -395.6498 349668.0334 5.8576 5.3371 PRESSURE: 48497500 180.319 -273.903 19.757 -273.903 -113.103 30.9079 19.757 30.9079 592.321 GPRESSURE: 48497500 83.1614 -245.987 -8.15473 -236.197 -63.419 -7.06389 127.882 -13.8429 654.341 PRESSAVG: 48497500 60.9398 25.377 16.0873 25.377 -21.2318 -3.41003 16.0873 -3.41003 1.88194 GPRESSAVG: 48497500 59.8724 24.0176 16.7514 27.0591 -23.6109 -2.81689 17.7971 -3.18936 2.07601 TIMING: 48497500 CPU: 90959.4, 0.00928027/step Wall: 90959.4, 0.00928027/step, 3.87322 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48497500 1865.2962 10457.5259 6865.2626 86.9951 -81630.8352 890.3231 0.0000 0.0000 24316.3885 -37149.0439 309.0158 -61465.4323 -36971.6282 310.1705 219.8454 224.6944 350860.6920 13.8633 12.7792 PRESSURE: 48498000 -449.677 59.8302 -13.5056 59.8302 402.939 -411.757 -13.5056 -411.757 139.261 GPRESSURE: 48498000 -402.308 42.9443 -21.2968 178.547 390.291 -342.198 -2.70495 -311.657 121.176 PRESSAVG: 48498000 72.9761 -46.0842 14.692 -46.0842 -68.5479 25.4141 14.692 25.4141 -22.5292 GPRESSAVG: 48498000 74.1332 -44.2675 14.1032 -46.4624 -69.6786 23.5398 15.9077 24.7581 -21.6059 TIMING: 48498000 CPU: 90964, 0.00929157/step Wall: 90964, 0.00929156/step, 3.87665 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48498000 1859.0820 10291.7205 6859.9118 83.3757 -81454.2076 703.2355 0.0000 0.0000 24488.8746 -37168.0076 311.2078 -61656.8821 -36989.8020 309.3778 30.8414 36.3860 350831.1950 -6.0337 -5.7171 PRESSURE: 48498500 -111.039 122.869 -3.70664 122.869 -422.587 143.214 -3.70664 143.214 0.78724 GPRESSURE: 48498500 -52.8395 183.247 -109.609 139.949 -323.345 119.783 -53.8315 37.8771 -98.3968 PRESSAVG: 48498500 -21.1951 27.0712 -21.3221 27.0712 -27.8183 25.8676 -21.3221 25.8676 -17.5763 GPRESSAVG: 48498500 -23.1713 27.6238 -21.3821 29.2139 -26.8332 28.1887 -21.7874 26.5231 -17.9423 TIMING: 48498500 CPU: 90968.7, 0.00928325/step Wall: 90968.7, 0.00928325/step, 3.87189 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48498500 1948.2345 10457.1313 6830.7347 109.7014 -81590.8034 682.5056 0.0000 0.0000 24422.5339 -37139.9620 310.3647 -61562.4960 -36953.9052 309.1904 -177.6129 -158.1939 351519.6465 -22.1965 -22.6489 LDB: ============= START OF LOAD BALANCING ============== 90971.1 LDB: ============== END OF LOAD BALANCING =============== 90971.1 LDB: =============== DONE WITH MIGRATION ================ 90971.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90971.5 LDB: Largest compute 3084 load 0.043310 is 13.2% of average load 0.327676 LDB: Average compute 0.011182 is 3.4% of average load 0.327676 LDB: TIME 90971.5 LOAD: AVG 0.327676 MAX 0.357356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90971.5 LOAD: AVG 0.327676 MAX 0.357356 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90971.5 LOAD: AVG 0.327676 MAX 0.34462 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90971.5 LDB: =============== DONE WITH MIGRATION ================ 90971.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48499000 368.146 -61.6692 -221.056 -61.6692 195.396 -602.631 -221.056 -602.631 32.103 GPRESSURE: 48499000 414.298 134.432 -172.077 -76.996 245.756 -623.557 -249.004 -489.303 -22.9537 PRESSAVG: 48499000 25.2861 22.7399 -22.7448 22.7399 -26.467 20.1501 -22.7448 20.1501 28.1129 GPRESSAVG: 48499000 24.3614 21.5985 -20.6088 21.2599 -28.3195 17.9908 -23.9956 19.1332 29.4116 TIMING: 48499000 CPU: 90973.3, 0.00924187/step Wall: 90973.3, 0.00924187/step, 3.85334 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48499000 1917.4551 10535.9492 6876.2474 102.2185 -81661.5362 781.3256 0.0000 0.0000 24459.6743 -36988.6661 310.8367 -61448.3405 -36816.4356 309.9557 198.5483 212.3668 350716.2918 8.9773 8.4845 PRESSURE: 48499500 -125.972 -223.91 -228.56 -223.91 83.9467 -176.362 -228.56 -176.362 132.918 GPRESSURE: 48499500 -81.7008 -157.748 -12.6733 -107.064 186.993 85.4347 -344.076 -151.437 45.691 PRESSAVG: 48499500 -32.3837 35.846 -24.5022 35.846 16.5036 23.38 -24.5022 23.38 11.3466 GPRESSAVG: 48499500 -30.3041 35.5643 -24.7881 36.0383 18.014 23.1835 -22.2956 23.8743 10.6591 TIMING: 48499500 CPU: 90977.9, 0.0093092/step Wall: 90977.9, 0.0093092/step, 3.88012 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48499500 1856.4407 10528.6027 6871.3218 86.8092 -81391.5213 650.2410 0.0000 0.0000 24382.9295 -37015.1764 309.8614 -61398.1059 -36829.7413 310.4263 30.2975 50.3277 350080.6915 -1.5112 -0.5437 WRITING COORDINATES TO DCD FILE AT STEP 48500000 WRITING COORDINATES TO RESTART FILE AT STEP 48500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48500000 76.5025 216.585 -38.8017 216.585 -331.121 -181.351 -38.8017 -181.351 -251.986 GPRESSURE: 48500000 177.548 165.303 -18.6716 67.2794 -358.706 -138.102 64.8985 -195.407 -195.749 PRESSAVG: 48500000 -22.8219 17.9443 -32.5074 17.9443 -8.11382 42.3286 -32.5074 42.3286 -9.69312 GPRESSAVG: 48500000 -23.902 18.3848 -31.8204 17.9188 -7.65311 42.6729 -31.5615 40.9408 -8.88711 TIMING: 48500000 CPU: 90982.6, 0.00934879/step Wall: 90982.6, 0.00934879/step, 3.89533 hours remaining, 3950.980469 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: 48500000 1890.6888 10509.8691 6882.3647 97.2956 -81224.9703 495.1238 0.0000 0.0000 24465.3382 -36884.2902 310.9087 -61349.6284 -36702.7310 310.2467 -168.8682 -125.6357 348503.0314 -13.5429 -13.4807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500000 LDB: ============= START OF LOAD BALANCING ============== 90986 LDB: ============== END OF LOAD BALANCING =============== 90986 LDB: =============== DONE WITH MIGRATION ================ 90986 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90986.4 LDB: Largest compute 3083 load 0.044221 is 13.4% of average load 0.330620 LDB: Average compute 0.011272 is 3.4% of average load 0.330620 LDB: TIME 90986.4 LOAD: AVG 0.33062 MAX 0.355837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 90986.4 LOAD: AVG 0.33062 MAX 0.355837 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 90986.4 LOAD: AVG 0.33062 MAX 0.348117 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 90986.4 LDB: =============== DONE WITH MIGRATION ================ 90986.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48500500 208.661 -72.9721 -74.8456 -72.9721 588.443 -88.6791 -74.8456 -88.6791 498.23 GPRESSURE: 48500500 382.246 15.3316 -278.052 34.291 536.224 -234.918 78.2373 -211.077 427.538 PRESSAVG: 48500500 59.3855 -10.1073 -129.823 -10.1073 -55.91 -31.7531 -129.823 -31.7531 -15.2853 GPRESSAVG: 48500500 58.952 -8.51525 -128.748 -9.4888 -57.5167 -34.2862 -128.899 -32.0416 -15.0181 TIMING: 48500500 CPU: 90987.3, 0.00932004/step Wall: 90987.3, 0.00932004/step, 3.88206 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48500500 1884.6016 10407.5087 6876.5104 94.1840 -81370.0743 605.0427 0.0000 0.0000 24480.4898 -37021.7371 311.1013 -61502.2270 -36838.5396 310.5869 431.7777 448.6691 348023.2107 -3.9366 -4.5276 PRESSURE: 48501000 23.848 -247.385 -210.505 -247.385 249.129 270.374 -210.505 270.374 -295.557 GPRESSURE: 48501000 105.582 -166.203 -116.609 -282.475 355.748 300.083 -90.0844 480.731 -325.098 PRESSAVG: 48501000 8.16439 -35.6594 -61.1227 -35.6594 -8.99922 -29.0983 -61.1227 -29.0983 33.4648 GPRESSAVG: 48501000 7.92685 -37.783 -61.1394 -35.6025 -8.14087 -29.5414 -57.6905 -29.96 34.2326 TIMING: 48501000 CPU: 90991.9, 0.00927973/step Wall: 90991.9, 0.00927973/step, 3.86397 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48501000 1909.9471 10274.7210 6893.1016 104.8743 -81482.2341 658.4714 0.0000 0.0000 24547.0987 -37094.0199 311.9477 -61641.1187 -36907.0259 310.8338 -7.5267 45.4106 350537.4493 10.8767 11.3395 PRESSURE: 48501500 -134.223 -8.19995 -142.828 -8.19995 -417.16 13.1776 -142.828 13.1776 40.2333 GPRESSURE: 48501500 -195.944 47.4193 -184.367 51.5172 -281.456 -103.955 -107.227 69.2894 93.3747 PRESSAVG: 48501500 -9.47183 -53.2974 23.0716 -53.2974 38.8305 11.9031 23.0716 11.9031 13.6913 GPRESSAVG: 48501500 -9.23281 -53.3262 21.6698 -51.8315 37.8736 12.2531 22.2135 10.5625 14.7694 TIMING: 48501500 CPU: 90996.6, 0.00933932/step Wall: 90996.6, 0.00933931/step, 3.88749 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48501500 1965.1948 10390.8427 6882.6912 86.5664 -81098.7023 668.2226 0.0000 0.0000 24147.8208 -36957.3637 306.8736 -61105.1845 -36791.2354 310.2340 -170.3835 -128.0082 350506.9401 14.3500 14.4701 LDB: ============= START OF LOAD BALANCING ============== 91000.9 LDB: ============== END OF LOAD BALANCING =============== 91000.9 LDB: =============== DONE WITH MIGRATION ================ 91000.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91001.3 LDB: Largest compute 3084 load 0.043403 is 13.2% of average load 0.328296 LDB: Average compute 0.011244 is 3.4% of average load 0.328296 LDB: TIME 91001.3 LOAD: AVG 0.328296 MAX 0.349015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91001.3 LOAD: AVG 0.328296 MAX 0.349015 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91001.3 LOAD: AVG 0.328296 MAX 0.345993 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91001.3 LDB: =============== DONE WITH MIGRATION ================ 91001.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48502000 -253.14 219.627 -169.837 219.627 -267.777 -7.97579 -169.837 -7.97579 -581.919 GPRESSURE: 48502000 -206.601 208.972 -262.866 261.408 -329.422 40.1342 -104.73 -59.4475 -492.211 PRESSAVG: 48502000 9.5884 1.01882 -1.31227 1.01882 -43.3714 -21.2858 -1.31227 -21.2858 19.3661 GPRESSAVG: 48502000 9.52405 1.64837 -0.273379 0.1119 -43.418 -21.4677 0.854937 -21.259 21.1865 TIMING: 48502000 CPU: 91001.2, 0.00930545/step Wall: 91001.2, 0.00930546/step, 3.8721 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48502000 1905.1355 10487.3168 6885.4269 93.0033 -81068.3199 399.4379 0.0000 0.0000 24541.6963 -36756.3031 311.8791 -61297.9994 -36569.0262 310.1485 -367.6122 -342.7445 351892.4228 -4.8056 -4.2358 PRESSURE: 48502500 -756.145 41.0225 256.665 41.0225 -735.73 -50.646 256.665 -50.646 312.955 GPRESSURE: 48502500 -806.099 -51.9254 306.7 112.931 -560.903 -48.3623 227.28 16.1223 261.349 PRESSAVG: 48502500 25.2625 -23.9537 -28.3008 -23.9537 -2.69019 -18.6254 -28.3008 -18.6254 -15.1947 GPRESSAVG: 48502500 24.7825 -25.4992 -28.9514 -24.6117 -2.20346 -20.4203 -28.1909 -19.0509 -13.3489 TIMING: 48502500 CPU: 91005.9, 0.00927848/step Wall: 91005.9, 0.00927848/step, 3.85959 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48502500 1917.8623 10500.4078 6917.6512 98.4339 -81390.8467 575.7645 0.0000 0.0000 24628.0651 -36752.6619 312.9767 -61380.7270 -36564.2412 311.4678 -392.9733 -368.5514 351456.6077 2.4592 3.0767 PRESSURE: 48503000 -477.889 -43.7874 28.4928 -43.7874 -473.624 236.783 28.4928 236.783 -159.23 GPRESSURE: 48503000 -375.998 -67.5209 13.9131 21.009 -495.777 368.923 16.1419 285.899 -214.62 PRESSAVG: 48503000 19.4502 -65.6696 11.1854 -65.6696 1.46313 -9.46409 11.1854 -9.46409 -8.3312 GPRESSAVG: 48503000 21.0177 -65.6818 12.0754 -64.8018 3.1358 -8.44964 11.3461 -9.50269 -6.6151 TIMING: 48503000 CPU: 91010.5, 0.0092482/step Wall: 91010.5, 0.0092482/step, 3.84571 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48503000 1980.0135 10510.2722 6906.3862 92.2857 -81267.6925 567.9889 0.0000 0.0000 24480.3217 -36730.4243 311.0991 -61210.7460 -36555.6241 312.2589 -370.2475 -362.1316 350674.5691 4.1940 5.8461 LDB: ============= START OF LOAD BALANCING ============== 91015.7 LDB: ============== END OF LOAD BALANCING =============== 91015.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91015.7 LDB: ============= START OF LOAD BALANCING ============== 91016.1 LDB: Largest compute 732 load 0.041811 is 12.8% of average load 0.327848 LDB: Average compute 0.011207 is 3.4% of average load 0.327848 LDB: TIME 91016.1 LOAD: AVG 0.327848 MAX 0.3507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91016.1 LOAD: AVG 0.327848 MAX 0.3507 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91016.1 LOAD: AVG 0.327848 MAX 0.345645 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91016.1 LDB: =============== DONE WITH MIGRATION ================ 91016.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48503500 119.272 -75.4461 -237.692 -75.4461 159.159 -72.4419 -237.692 -72.4419 538.213 GPRESSURE: 48503500 151.456 -75.5783 -139.28 -19.1472 187.966 -79.1936 -312.45 -70.2991 484.243 PRESSAVG: 48503500 8.15798 -31.6356 -41.2147 -31.6356 -19.3204 20.293 -41.2147 20.293 -7.20224 GPRESSAVG: 48503500 8.87911 -30.8781 -42.1793 -31.8304 -19.9394 20.5817 -39.704 22.0087 -7.29759 TIMING: 48503500 CPU: 91015.2, 0.00928731/step Wall: 91015.2, 0.00928731/step, 3.86068 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48503500 1923.3293 10399.3122 6896.1967 104.8954 -81684.8748 918.8257 0.0000 0.0000 24472.8404 -36969.4751 311.0040 -61442.3154 -36792.7478 310.8332 272.2146 274.5554 349777.1496 -6.1216 -6.1193 PRESSURE: 48504000 -27.9186 -126.159 -255.178 -126.159 33.7158 -517.116 -255.178 -517.116 -303.681 GPRESSURE: 48504000 131.622 133.875 -217.622 103.173 -61.3263 -452.372 -227.403 -315.47 -314.599 PRESSAVG: 48504000 6.3485 -25.6163 -2.83331 -25.6163 -3.89518 -75.0192 -2.83331 -75.0192 -5.98073 GPRESSAVG: 48504000 6.01031 -24.7886 -2.30534 -25.7441 -4.6109 -74.3624 -4.70453 -75.4251 -3.89762 TIMING: 48504000 CPU: 91019.8, 0.00933607/step Wall: 91019.8, 0.00933607/step, 3.87966 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48504000 1924.8056 10552.4144 6905.4355 93.6346 -81415.6829 759.6035 0.0000 0.0000 24478.2407 -36701.5485 311.0727 -61179.7892 -36517.4524 310.4917 -99.2947 -81.4344 349568.4725 -1.1758 -0.8327 PRESSURE: 48504500 -656.409 79.6551 -105.229 79.6551 -371.395 -316.45 -105.229 -316.45 -109.8 GPRESSURE: 48504500 -761.649 62.9945 1.08241 294.094 -228.71 -462.407 -168.465 -273.726 -116.939 PRESSAVG: 48504500 -14.7647 15.534 4.68208 15.534 45.2708 -81.7934 4.68208 -81.7934 -7.43684 GPRESSAVG: 48504500 -15.1733 18.9583 3.43825 15.5928 46.2729 -81.8782 4.36167 -79.8553 -8.97728 TIMING: 48504500 CPU: 91024.5, 0.00927941/step Wall: 91024.5, 0.0092794/step, 3.85482 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48504500 1969.7529 10590.1287 6938.4469 82.9560 -81278.6197 668.2237 0.0000 0.0000 24570.3158 -36458.7957 312.2428 -61029.1115 -36287.8922 311.6820 -379.2014 -369.0993 351486.8151 7.6898 7.3741 LDB: ============= START OF LOAD BALANCING ============== 91030.6 LDB: ============== END OF LOAD BALANCING =============== 91030.6 LDB: =============== DONE WITH MIGRATION ================ 91030.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91031 LDB: Largest compute 3084 load 0.045767 is 14.0% of average load 0.327777 LDB: Average compute 0.011183 is 3.4% of average load 0.327777 LDB: TIME 91031 LOAD: AVG 0.327777 MAX 0.350169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91031 LOAD: AVG 0.327777 MAX 0.350169 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91031 LOAD: AVG 0.327777 MAX 0.345495 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91031 LDB: =============== DONE WITH MIGRATION ================ 91031 Info: useSync: 1 useProxySync: 0 PRESSURE: 48505000 -549.278 62.5883 92.6357 62.5883 -121.645 239.05 92.6357 239.05 -96.6155 GPRESSURE: 48505000 -611.565 141.058 79.1667 123.48 -124.531 365.032 60.5548 171.779 -2.54203 PRESSAVG: 48505000 -28.7451 -15.4234 1.16397 -15.4234 67.7325 -18.8684 1.16397 -18.8684 -30.5281 GPRESSAVG: 48505000 -29.5713 -16.8513 2.10816 -17.4685 67.5935 -17.7136 0.948697 -20.295 -30.4996 TIMING: 48505000 CPU: 91029.1, 0.00929527/step Wall: 91029.1, 0.00929527/step, 3.86012 hours remaining, 3950.980469 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: 48505000 1947.4114 10455.9436 6891.8451 90.2620 -81462.2087 860.6240 0.0000 0.0000 24425.6993 -36790.4233 310.4050 -61216.1226 -36621.8176 311.5598 -255.8462 -246.2127 351374.7313 2.8198 2.5075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48505000 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: 48505500 -744.935 -248.159 -162.784 -248.159 -280.442 139.539 -162.784 139.539 238.042 GPRESSURE: 48505500 -734.653 -194.833 -244.103 -236.065 -210.044 120.881 -141.52 299.975 174.689 PRESSAVG: 48505500 -0.963566 -12.3298 15.6309 -12.3298 35.2502 64.7416 15.6309 64.7416 29.8645 GPRESSAVG: 48505500 1.04221 -14.513 13.5974 -12.5245 33.5002 62.1961 15.8958 63.6253 28.2997 TIMING: 48505500 CPU: 91033.8, 0.00934121/step Wall: 91033.8, 0.00934121/step, 3.8779 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48505500 1925.5583 10332.3774 6910.1365 98.8998 -81396.8015 601.4352 0.0000 0.0000 24350.6203 -37177.7740 309.4509 -61528.3943 -36996.3632 310.1827 -262.4450 -256.6696 351651.7937 21.3837 20.9474 PRESSURE: 48506000 584.17 -47.5927 -308.36 -47.5927 -154.89 53.3547 -308.36 53.3547 198.057 GPRESSURE: 48506000 613.27 -113.487 -284.125 -69.0248 -65.6021 33.3938 -101.985 -24.457 160.879 PRESSAVG: 48506000 41.4671 -0.476569 20.0756 -0.476569 -55.4199 -4.16849 20.0756 -4.16849 -17.5166 GPRESSAVG: 48506000 43.0107 -0.932216 20.4161 -1.29471 -54.7304 -3.61197 19.5101 -5.23294 -20.1449 TIMING: 48506000 CPU: 91038.4, 0.00927599/step Wall: 91038.4, 0.00927599/step, 3.84954 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48506000 1908.4371 10466.9698 6883.9076 76.9127 -81497.9675 718.7710 0.0000 0.0000 24348.9268 -37094.0425 309.4293 -61442.9693 -36917.6447 308.6506 209.1126 236.1823 350265.9164 -10.4898 -10.6215 PRESSURE: 48506500 -900.219 -103.265 199.65 -103.265 -559.497 -13.5543 199.65 -13.5543 -477.166 GPRESSURE: 48506500 -929.749 -258.777 109.846 -259.902 -598.957 -153.545 285.113 24.9361 -352.799 PRESSAVG: 48506500 58.2646 -43.3912 11.9722 -43.3912 -60.9577 20.7802 11.9722 20.7802 -19.5705 GPRESSAVG: 48506500 56.7907 -42.4723 12.0906 -44.4924 -60.5875 20.9875 11.7822 21.4744 -17.5711 TIMING: 48506500 CPU: 91043, 0.00922769/step Wall: 91043, 0.00922769/step, 3.82821 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48506500 1944.0775 10482.2477 6898.3126 87.0966 -81249.8843 606.8366 0.0000 0.0000 24214.2587 -37017.0546 307.7180 -61231.3133 -36845.7925 309.5549 -645.6271 -627.1680 350612.2007 -7.4212 -7.1226 LDB: ============= START OF LOAD BALANCING ============== 91045.5 LDB: ============== END OF LOAD BALANCING =============== 91045.5 LDB: =============== DONE WITH MIGRATION ================ 91045.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91045.9 LDB: Largest compute 3083 load 0.045479 is 13.9% of average load 0.327951 LDB: Average compute 0.011199 is 3.4% of average load 0.327951 LDB: TIME 91045.9 LOAD: AVG 0.327951 MAX 0.349832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91045.9 LOAD: AVG 0.327951 MAX 0.349832 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91045.9 LOAD: AVG 0.327951 MAX 0.344925 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91045.9 LDB: =============== DONE WITH MIGRATION ================ 91045.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48507000 -213.303 -273.543 -5.87241 -273.543 334.661 222.341 -5.87241 222.341 78.8255 GPRESSURE: 48507000 -186.183 -301.353 -112.612 -17.6208 308.532 300.474 59.3392 161.246 169.911 PRESSAVG: 48507000 0.267884 -13.9465 35.4723 -13.9465 -21.8802 25.9534 35.4723 25.9534 -37.4803 GPRESSAVG: 48507000 1.08929 -15.3524 38.5939 -12.7975 -21.9084 26.9197 34.0664 25.0461 -38.3785 TIMING: 48507000 CPU: 91047.7, 0.00928227/step Wall: 91047.7, 0.00928227/step, 3.84957 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48507000 1869.7285 10554.3168 6908.2347 87.0721 -81192.9022 588.2933 0.0000 0.0000 24618.6205 -36566.6364 312.8566 -61185.2569 -36388.0215 311.4627 66.7280 97.4198 350412.7411 -19.6975 -19.7325 PRESSURE: 48507500 -533.893 -195.014 -78.5411 -195.014 -398.538 -6.16361 -78.5411 -6.16361 -321.576 GPRESSURE: 48507500 -454.035 -168.297 115.709 -99.135 -452.299 145.404 -75.7948 -5.23202 -341.239 PRESSAVG: 48507500 42.3274 -65.7762 -47.9282 -65.7762 -28.0049 -17.8588 -47.9282 -17.8588 2.44516 GPRESSAVG: 48507500 44.2497 -64.4787 -46.9229 -67.1345 -25.9257 -16.4175 -47.6519 -18.8281 1.09957 TIMING: 48507500 CPU: 91052.3, 0.00933354/step Wall: 91052.3, 0.00933354/step, 3.86953 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48507500 1947.9852 10401.6241 6876.7837 91.1286 -81259.1215 546.1976 0.0000 0.0000 24534.1064 -36861.2959 311.7826 -61395.4022 -36674.8741 311.2981 -418.0023 -415.8578 352326.6637 5.5892 6.4745 PRESSURE: 48508000 511.028 -117.166 144.459 -117.166 -407.437 345.262 144.459 345.262 -62.0772 GPRESSURE: 48508000 433.838 4.87573 174.844 -76.3018 -335.162 315.102 92.8771 308.319 -37.1545 PRESSAVG: 48508000 38.4566 -19.2323 23.5578 -19.2323 3.20323 19.7296 23.5578 19.7296 2.91962 GPRESSAVG: 48508000 38.1759 -19.3183 23.1058 -20.6191 5.82217 19.5751 23.6799 18.5508 2.90851 TIMING: 48508000 CPU: 91057, 0.00934113/step Wall: 91057, 0.00934113/step, 3.87138 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48508000 1935.4170 10370.4694 6847.2980 93.7430 -81339.2403 556.1833 0.0000 0.0000 24285.9587 -37250.1709 308.6291 -61536.1296 -37081.6489 310.6524 13.8381 20.5072 349641.5391 14.8598 15.6355 LDB: ============= START OF LOAD BALANCING ============== 91060.4 LDB: ============== END OF LOAD BALANCING =============== 91060.4 LDB: =============== DONE WITH MIGRATION ================ 91060.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91060.8 LDB: Largest compute 3083 load 0.044767 is 13.6% of average load 0.328786 LDB: Average compute 0.011220 is 3.4% of average load 0.328786 LDB: TIME 91060.8 LOAD: AVG 0.328786 MAX 0.357581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91060.8 LOAD: AVG 0.328786 MAX 0.357581 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91060.8 LOAD: AVG 0.328786 MAX 0.346416 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91060.8 LDB: =============== DONE WITH MIGRATION ================ 91060.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48508500 121.615 40.3753 15.308 40.3753 -19.0296 -11.5438 15.308 -11.5438 94.0019 GPRESSURE: 48508500 95.1888 33.5552 -20.9693 165.486 104.995 -46.1809 -30.4603 -11.033 118.601 PRESSAVG: 48508500 32.4075 -61.9553 -52.6687 -61.9553 -54.737 35.7253 -52.6687 35.7253 -29.7521 GPRESSAVG: 48508500 32.941 -62.0233 -52.3776 -59.3964 -54.705 37.0279 -54.2558 36.8707 -30.8396 TIMING: 48508500 CPU: 91061.7, 0.00930983/step Wall: 91061.7, 0.00930983/step, 3.85711 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48508500 1872.1328 10422.4479 6868.6255 89.6990 -81348.3270 415.4684 0.0000 0.0000 24270.1294 -37409.8240 308.4280 -61679.9533 -37236.7346 308.3579 65.5292 106.2616 351172.2282 -17.3605 -17.5345 PRESSURE: 48509000 -311.113 132.509 -510.195 132.509 -128.341 -200.892 -510.195 -200.892 -313.322 GPRESSURE: 48509000 -178.007 -19.7824 -496.519 13.4154 -171.643 -191.064 -419.341 -203.932 -281.734 PRESSAVG: 48509000 71.021 -36.2718 -78.8397 -36.2718 -12.3031 -72.9995 -78.8397 -72.9995 -22.7439 GPRESSAVG: 48509000 70.433 -38.773 -80.6563 -37.3549 -12.5068 -75.3871 -78.0375 -71.5571 -23.0633 TIMING: 48509000 CPU: 91066.4, 0.00941484/step Wall: 91066.4, 0.00941484/step, 3.89931 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48509000 1916.8298 10539.5480 6845.3764 96.6306 -81284.6572 361.1942 0.0000 0.0000 24419.3318 -37105.7463 310.3240 -61525.0781 -36917.6964 310.0067 -250.9253 -210.4613 348472.9737 11.9914 11.6209 PRESSURE: 48509500 218.823 24.0874 -290.957 24.0874 -463.797 -102.086 -290.957 -102.086 -125.993 GPRESSURE: 48509500 95.6168 325.088 -239.737 -32.8328 -440.286 -57.2485 -233.065 -163.26 13.7754 PRESSAVG: 48509500 95.6648 -8.68119 -58.7854 -8.68119 -37.3903 -59.3906 -58.7854 -59.3906 50.0176 GPRESSAVG: 48509500 98.2039 -6.76763 -57.087 -7.60536 -37.8386 -59.6277 -58.5111 -61.1116 50.7865 TIMING: 48509500 CPU: 91071, 0.00934646/step Wall: 91071, 0.00934646/step, 3.86969 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48509500 1873.4743 10409.3490 6899.0838 92.7633 -81616.4185 638.6644 0.0000 0.0000 24362.5357 -37340.5480 309.6023 -61703.0837 -37153.9257 310.0895 -123.6553 -110.2981 350696.8467 36.0974 37.0506 LDB: ============= START OF LOAD BALANCING ============== 91075.4 LDB: ============== END OF LOAD BALANCING =============== 91075.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91075.4 LDB: ============= START OF LOAD BALANCING ============== 91075.8 LDB: Largest compute 732 load 0.042413 is 13.0% of average load 0.327411 LDB: Average compute 0.011173 is 3.4% of average load 0.327411 LDB: TIME 91075.8 LOAD: AVG 0.327411 MAX 0.354947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91075.8 LOAD: AVG 0.327411 MAX 0.354947 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91075.8 LOAD: AVG 0.327411 MAX 0.344642 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91075.8 LDB: =============== DONE WITH MIGRATION ================ 91075.8 Info: useSync: 1 useProxySync: 0 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 -528.765 98.2307 -18.7378 98.2307 -163.871 233.147 -18.7378 233.147 -121.572 GPRESSURE: 48510000 -441.72 -37.1473 -74.9252 59.4825 -126.361 252.419 -10.9119 121.95 -163.108 PRESSAVG: 48510000 -22.1805 -29.3354 -7.49044 -29.3354 61.3098 -8.10652 -7.49044 -8.10652 13.6074 GPRESSAVG: 48510000 -20.9886 -28.5185 -9.15686 -30.1356 62.6993 -7.98336 -7.7169 -8.79892 13.9146 TIMING: 48510000 CPU: 91075.7, 0.00938972/step Wall: 91075.7, 0.00938972/step, 3.8863 hours remaining, 3950.980469 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: 48510000 1921.7698 10502.9340 6853.4328 82.5002 -81870.0615 832.4303 0.0000 0.0000 24212.4224 -37464.5720 307.6946 -61676.9944 -37287.1288 309.1412 -271.4026 -243.7296 350599.5852 17.5789 18.5418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48510000 PRESSURE: 48510500 -868.454 -299.543 -431.97 -299.543 -485.548 -244.962 -431.97 -244.962 -729.338 GPRESSURE: 48510500 -988.408 -199.712 -185.249 -327.219 -341.345 -124.967 -336.512 -158.254 -673.25 PRESSAVG: 48510500 -39.0929 32.8095 -29.3179 32.8095 -20.8686 2.39447 -29.3179 2.39447 -2.35956 GPRESSAVG: 48510500 -38.8163 31.207 -29.5113 33.5827 -21.1223 2.89004 -27.3996 4.748 -1.86639 TIMING: 48510500 CPU: 91080.3, 0.00920937/step Wall: 91080.3, 0.00920937/step, 3.81038 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48510500 1908.3326 10538.8598 6956.8589 85.4912 -81495.3868 552.5004 0.0000 0.0000 24265.6815 -37187.6624 308.3714 -61453.3439 -37016.8767 308.9610 -694.4466 -667.6675 351595.2552 -20.7737 -20.6017 PRESSURE: 48511000 233.865 24.2526 97.2441 24.2526 209.065 -181.478 97.2441 -181.478 -325.247 GPRESSURE: 48511000 361.002 60.541 -78.4546 -58.9402 140.397 -283.209 -7.69586 -172.508 -375.756 PRESSAVG: 48511000 -2.15934 -3.91108 -76.9575 -3.91108 -28.9026 -32.3689 -76.9575 -32.3689 17.4668 GPRESSAVG: 48511000 -3.75331 -3.80242 -77.1719 -5.84026 -28.3846 -32.7992 -76.2424 -31.7038 18.1485 TIMING: 48511000 CPU: 91085, 0.0092671/step Wall: 91085, 0.0092671/step, 3.83298 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48511000 1881.5763 10444.2320 6863.5722 86.0788 -81362.4585 582.8716 0.0000 0.0000 24537.7140 -36966.4136 311.8285 -61504.1275 -36778.4779 310.4340 39.2275 41.8808 350402.8593 -4.5317 -4.6631 LDB: ============= START OF LOAD BALANCING ============== 91090.2 LDB: ============== END OF LOAD BALANCING =============== 91090.2 LDB: =============== DONE WITH MIGRATION ================ 91090.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91090.6 LDB: Largest compute 3084 load 0.042826 is 13.0% of average load 0.328245 LDB: Average compute 0.011185 is 3.4% of average load 0.328245 LDB: TIME 91090.6 LOAD: AVG 0.328245 MAX 0.35423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91090.6 LOAD: AVG 0.328245 MAX 0.35423 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91090.6 LOAD: AVG 0.328245 MAX 0.345679 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91090.6 LDB: =============== DONE WITH MIGRATION ================ 91090.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48511500 79.5326 -102.929 -52.327 -102.929 -384.253 -381.503 -52.327 -381.503 -370.935 GPRESSURE: 48511500 236.751 -189.001 -98.7427 65.8135 -465.232 -223.47 36.8632 -165.543 -336.511 PRESSAVG: 48511500 96.0059 7.23038 -24.0654 7.23038 -128.194 25.194 -24.0654 25.194 -0.542931 GPRESSAVG: 48511500 95.946 6.39686 -25.5143 7.14445 -129.933 24.3035 -25.7158 24.671 -0.0157563 TIMING: 48511500 CPU: 91089.6, 0.00925777/step Wall: 91089.6, 0.00925777/step, 3.82783 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48511500 1956.9162 10677.2046 6868.3368 93.3258 -81298.5336 436.7308 0.0000 0.0000 24360.8893 -36905.1301 309.5814 -61266.0193 -36732.3772 311.5874 -225.2184 -188.3306 350468.9818 -10.9103 -11.3341 PRESSURE: 48512000 -648.419 211.97 26.0179 211.97 -694.208 178.859 26.0179 178.859 163.361 GPRESSURE: 48512000 -551.489 179.93 25.2344 199.055 -813.692 169.334 -100.781 124.981 238.433 PRESSAVG: 48512000 56.2924 34.4807 -4.51458 34.4807 -65.0239 -32.8556 -4.51458 -32.8556 -10.9681 GPRESSAVG: 48512000 54.6749 34.6493 -4.30416 34.0597 -64.6286 -32.5723 -3.67308 -33.5133 -11.273 TIMING: 48512000 CPU: 91094.2, 0.0092042/step Wall: 91094.2, 0.0092042/step, 3.8044 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48512000 1891.1431 10476.2445 6948.2642 92.7054 -81308.3384 535.2747 0.0000 0.0000 24488.7040 -36876.0027 311.2056 -61364.7067 -36693.4300 311.3825 -393.0889 -375.5827 351980.7687 -6.5665 -7.0756 PRESSURE: 48512500 7.00817 67.171 81.6897 67.171 91.6654 85.4343 81.6897 85.4343 186.592 GPRESSURE: 48512500 106.726 73.9473 0.586607 83.0719 189.9 227.697 83.523 21.9974 97.071 PRESSAVG: 48512500 57.3667 -9.33744 -50.3254 -9.33744 -33.0201 -13.6349 -50.3254 -13.6349 19.2221 GPRESSAVG: 48512500 57.0282 -11.8121 -50.9126 -8.48245 -32.7224 -14.1045 -50.5776 -13.5379 20.0908 TIMING: 48512500 CPU: 91098.8, 0.00923792/step Wall: 91098.8, 0.00923792/step, 3.81706 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48512500 1916.4372 10501.0231 6925.4991 92.2596 -81515.0804 660.1228 0.0000 0.0000 24515.9409 -36903.7977 311.5518 -61419.7386 -36721.3211 311.1643 95.0887 131.2324 349916.3788 14.5229 14.7988 LDB: ============= START OF LOAD BALANCING ============== 91105 LDB: ============== END OF LOAD BALANCING =============== 91105 LDB: =============== DONE WITH MIGRATION ================ 91105 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91105.3 LDB: Largest compute 3084 load 0.044567 is 13.6% of average load 0.328285 LDB: Average compute 0.011224 is 3.4% of average load 0.328285 LDB: TIME 91105.3 LOAD: AVG 0.328285 MAX 0.358325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91105.3 LOAD: AVG 0.328285 MAX 0.358325 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91105.3 LOAD: AVG 0.328285 MAX 0.345526 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91105.4 LDB: =============== DONE WITH MIGRATION ================ 91105.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48513000 146.741 -136.747 75.464 -136.747 721.343 -26.6055 75.464 -26.6055 -145.413 GPRESSURE: 48513000 206.052 -3.73256 -39.6835 -155.834 650.811 -142.041 411.122 -68.1831 -62.7823 PRESSAVG: 48513000 62.5413 -5.81535 -10.6294 -5.81535 -24.4156 -1.05884 -10.6294 -1.05884 9.87879 GPRESSAVG: 48513000 63.7077 -3.94053 -11.4465 -4.96122 -25.9603 -1.47503 -11.1054 -4.30079 10.7564 TIMING: 48513000 CPU: 91103.5, 0.00924929/step Wall: 91103.5, 0.00924929/step, 3.82047 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48513000 1927.8850 10372.0241 6896.4275 84.0291 -81655.0170 933.1094 0.0000 0.0000 24306.1637 -37135.3781 308.8859 -61441.5418 -36963.3028 310.5450 240.8900 264.6936 349619.9720 16.0015 16.1679 PRESSURE: 48513500 -149.677 100.827 172.705 100.827 -449.389 27.5199 172.705 27.5199 -168.877 GPRESSURE: 48513500 -113.507 17.5105 235.59 146.619 -389.131 55.6045 251.262 8.09384 -221.82 PRESSAVG: 48513500 56.3208 4.57157 -47.6269 4.57157 -50.5055 -41.566 -47.6269 -41.566 -29.7985 GPRESSAVG: 48513500 56.7372 1.91348 -47.7946 4.37721 -50.104 -40.9926 -49.6805 -40.7353 -31.5416 TIMING: 48513500 CPU: 91108, 0.00919232/step Wall: 91108, 0.00919232/step, 3.79566 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48513500 1907.4599 10368.7754 6890.4600 78.3248 -81226.0056 584.7488 0.0000 0.0000 24336.6642 -37059.5725 309.2735 -61396.2367 -36875.9467 310.3628 -255.9812 -241.4859 350653.4840 -7.9944 -8.3028 PRESSURE: 48514000 285.161 -245.731 -44.5783 -245.731 223.094 237.054 -44.5783 237.054 167.248 GPRESSURE: 48514000 305.266 -419.794 -121.58 -182.93 279.326 46.6176 158.401 353.927 177.386 PRESSAVG: 48514000 63.3417 17.8395 20.8197 17.8395 -25.3221 -21.0819 20.8197 -21.0819 16.2147 GPRESSAVG: 48514000 62.8183 17.2315 21.0742 19.0001 -24.6569 -21.6754 22.8814 -20.3243 14.868 TIMING: 48514000 CPU: 91112.7, 0.00925154/step Wall: 91112.7, 0.00925155/step, 3.81883 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48514000 1869.8743 10402.6603 6839.1970 94.6354 -81456.8279 589.5038 0.0000 0.0000 24498.8376 -37162.1194 311.3344 -61660.9571 -36976.0648 309.8321 225.1676 253.9930 349298.9073 18.0781 17.6765 PRESSURE: 48514500 238.873 61.2088 -25.9111 61.2088 -190.995 194.911 -25.9111 194.911 -39.0195 GPRESSURE: 48514500 311.103 -46.2999 -64.2622 -49.0652 -303.698 194.634 107.755 154.122 136.194 PRESSAVG: 48514500 4.94478 -27.9713 29.1057 -27.9713 16.4957 9.84977 29.1057 9.84977 13.9872 GPRESSAVG: 48514500 5.96805 -26.8491 28.1874 -28.4921 14.7285 8.51568 29.2921 8.73651 15.1561 TIMING: 48514500 CPU: 91117.3, 0.00930288/step Wall: 91117.3, 0.00930288/step, 3.83873 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48514500 1913.0513 10473.7523 6911.3746 90.9771 -81619.5612 753.9498 0.0000 0.0000 24353.7199 -37122.7361 309.4902 -61476.4560 -36953.9219 310.6019 2.9527 47.8665 349956.6127 11.8092 11.9509 LDB: ============= START OF LOAD BALANCING ============== 91119.8 LDB: ============== END OF LOAD BALANCING =============== 91119.8 LDB: =============== DONE WITH MIGRATION ================ 91119.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91120.2 LDB: Largest compute 3084 load 0.041597 is 12.7% of average load 0.328687 LDB: Average compute 0.011198 is 3.4% of average load 0.328687 LDB: TIME 91120.2 LOAD: AVG 0.328687 MAX 0.349519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91120.2 LOAD: AVG 0.328687 MAX 0.349519 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91120.2 LOAD: AVG 0.328687 MAX 0.346433 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91120.2 LDB: =============== DONE WITH MIGRATION ================ 91120.2 Info: useSync: 1 useProxySync: 0 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 90.9311 -70.952 88.8636 -70.952 -654.21 -346.817 88.8636 -346.817 -167.177 GPRESSURE: 48515000 39.3672 -222.999 -66.6084 -70.3769 -523.892 -234.46 326.425 -419.705 -222.93 PRESSAVG: 48515000 26.8734 -31.3167 -41.2582 -31.3167 -26.4287 29.474 -41.2582 29.474 34.0091 GPRESSAVG: 48515000 28.9451 -30.4215 -40.1272 -32.2695 -26.922 28.9138 -41.9401 31.1653 34.2476 TIMING: 48515000 CPU: 91122, 0.00926357/step Wall: 91122, 0.00926357/step, 3.82122 hours remaining, 3950.980469 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: 48515000 1934.6773 10452.1891 6948.8380 83.8488 -81521.2523 636.4702 0.0000 0.0000 24477.8155 -36987.4134 311.0673 -61465.2288 -36806.7183 310.6391 -243.4853 -235.8183 349692.2054 11.4846 12.0902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48515000 PRESSURE: 48515500 -188.774 20.5233 94.553 20.5233 500.672 -153.261 94.553 -153.261 377.091 GPRESSURE: 48515500 -34.9127 30.1784 39.7013 207.815 526.612 -106.267 169.881 -123.391 274.844 PRESSAVG: 48515500 6.03868 20.9961 -27.7085 20.9961 -26.9747 -35.9455 -27.7085 -35.9455 18.594 GPRESSAVG: 48515500 4.6661 22.0302 -25.8869 21.0403 -25.1136 -35.6727 -29.3446 -37.0309 17.2577 TIMING: 48515500 CPU: 91126.5, 0.00916212/step Wall: 91126.5, 0.00916212/step, 3.7781 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48515500 1933.4558 10413.7160 6945.5667 85.2378 -81646.0060 791.6470 0.0000 0.0000 24566.6064 -36909.7762 312.1956 -61476.3826 -36725.5326 310.8034 229.6630 255.5145 350852.0908 -0.7807 -1.0633 PRESSURE: 48516000 -413.534 -75.5017 -72.1161 -75.5017 -330.959 -538.866 -72.1161 -538.866 -227.782 GPRESSURE: 48516000 -428.76 -249.708 26.4609 21.4023 -162.492 -522.608 20.7446 -341.049 -304.786 PRESSAVG: 48516000 -11.8365 10.7853 21.8144 10.7853 -16.3141 -47.4309 21.8144 -47.4309 -4.01946 GPRESSAVG: 48516000 -13.9193 9.12907 23.4454 12.2908 -14.9322 -48.8487 22.1392 -48.1251 -3.85676 TIMING: 48516000 CPU: 91131.1, 0.00921495/step Wall: 91131.1, 0.00921495/step, 3.79861 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48516000 1957.7060 10407.4475 6893.4545 80.9778 -81440.5370 633.8374 0.0000 0.0000 24547.6724 -36919.4413 311.9550 -61467.1137 -36743.4472 310.9772 -324.0914 -298.6794 351562.2692 -10.7234 -10.9027 LDB: ============= START OF LOAD BALANCING ============== 91134.5 LDB: ============== END OF LOAD BALANCING =============== 91134.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91134.5 LDB: ============= START OF LOAD BALANCING ============== 91134.9 LDB: Largest compute 3083 load 0.043847 is 13.3% of average load 0.328566 LDB: Average compute 0.011175 is 3.4% of average load 0.328566 LDB: TIME 91134.9 LOAD: AVG 0.328566 MAX 0.351309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91134.9 LOAD: AVG 0.328566 MAX 0.351309 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91134.9 LOAD: AVG 0.328566 MAX 0.345931 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91134.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91134.9 PRESSURE: 48516500 -599.98 -60.7852 -49.4465 -60.7852 -1.69561 129.765 -49.4465 129.765 -270.552 GPRESSURE: 48516500 -500.875 -81.9018 -17.4998 54.5126 -25.5899 -104.359 -173.997 34.8759 -303.753 PRESSAVG: 48516500 -31.4197 4.25505 19.1968 4.25505 -27.6755 -17.3843 19.1968 -17.3843 -16.1574 GPRESSAVG: 48516500 -29.0615 5.2671 19.1239 4.38623 -29.6617 -17.1933 18.264 -18.1398 -16.4754 TIMING: 48516500 CPU: 91135.8, 0.00928524/step Wall: 91135.8, 0.00928524/step, 3.82629 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48516500 1931.4835 10536.8622 6943.1063 89.3367 -81601.4158 603.9969 0.0000 0.0000 24542.9259 -36953.7043 311.8947 -61496.6302 -36781.9265 311.1345 -290.7423 -276.7393 349842.0140 -25.0842 -25.0662 PRESSURE: 48517000 320.95 93.0292 -302.045 93.0292 -472.178 -74.1398 -302.045 -74.1398 128.97 GPRESSURE: 48517000 150.161 122.997 -162.705 176.769 -270.564 113.788 -256.163 -57.368 165.113 PRESSAVG: 48517000 -13.7767 22.7493 -6.54833 22.7493 36.711 6.83918 -6.54833 6.83918 33.6598 GPRESSAVG: 48517000 -14.2597 23.2039 -8.00884 21.9063 38.691 5.93321 -5.83635 6.23501 34.0391 TIMING: 48517000 CPU: 91140.4, 0.0092841/step Wall: 91140.4, 0.0092841/step, 3.82453 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48517000 1857.6003 10523.8287 6965.3357 85.6849 -81439.8598 465.9949 0.0000 0.0000 24317.2967 -37224.1186 309.0274 -61541.4153 -37047.0206 310.3374 -7.4196 14.9032 349121.5550 18.8647 19.4901 PRESSURE: 48517500 11.2653 -18.695 34.1539 -18.695 -691.439 137.199 34.1539 137.199 -204.729 GPRESSURE: 48517500 116.297 -78.4211 -20.8832 -85.1853 -688.346 150.879 -116.182 150.555 -253.526 PRESSAVG: 48517500 -42.5755 0.275703 -21.1203 0.275703 -45.1396 33.3026 -21.1203 33.3026 -28.3203 GPRESSAVG: 48517500 -43.5252 0.922492 -21.9735 1.35775 -44.391 33.1185 -21.9251 34.1861 -27.4996 TIMING: 48517500 CPU: 91145.1, 0.0093005/step Wall: 91145.1, 0.00930049/step, 3.82999 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48517500 1908.8648 10440.6307 6901.2645 99.6120 -81620.8878 741.7543 0.0000 0.0000 24434.1621 -37094.5994 310.5125 -61528.7615 -36914.4964 309.1594 -294.9674 -275.1919 350670.3481 -38.6784 -38.4720 LDB: ============= START OF LOAD BALANCING ============== 91149.4 LDB: ============== END OF LOAD BALANCING =============== 91149.4 LDB: =============== DONE WITH MIGRATION ================ 91149.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91149.8 LDB: Largest compute 732 load 0.042016 is 12.8% of average load 0.329434 LDB: Average compute 0.011226 is 3.4% of average load 0.329434 LDB: TIME 91149.8 LOAD: AVG 0.329434 MAX 0.352316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91149.8 LOAD: AVG 0.329434 MAX 0.352316 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91149.8 LOAD: AVG 0.329434 MAX 0.347069 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91149.8 LDB: =============== DONE WITH MIGRATION ================ 91149.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48518000 65.2869 161 -293.324 161 -632.332 -69.6901 -293.324 -69.6901 318.518 GPRESSURE: 48518000 46.5074 268.045 -173.627 204.839 -371.555 -319.768 -432.162 -171.551 174.359 PRESSAVG: 48518000 6.48612 32.8425 -42.8293 32.8425 -36.105 -35.5054 -42.8293 -35.5054 15.0111 GPRESSAVG: 48518000 7.06791 32.7629 -42.8537 32.075 -36.6373 -35.1087 -41.4049 -35.6477 15.8757 TIMING: 48518000 CPU: 91149.7, 0.00929523/step Wall: 91149.7, 0.00929523/step, 3.82654 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48518000 1958.7782 10388.2760 6897.2543 77.5205 -81521.3968 662.5093 0.0000 0.0000 24690.7604 -36846.2981 313.7734 -61537.0585 -36669.8765 310.5777 -82.8422 -50.2294 351349.9343 -4.8693 -4.5646 PRESSURE: 48518500 -719.539 110.386 -112.222 110.386 54.9626 38.8355 -112.222 38.8355 -509.035 GPRESSURE: 48518500 -504.562 221.841 -58.1248 105.221 3.12295 48.283 -35.4069 -6.34263 -617.834 PRESSAVG: 48518500 57.1901 26.1007 27.4056 26.1007 -46.7111 19.4312 27.4056 19.4312 20.1541 GPRESSAVG: 48518500 56.9757 26.7982 26.0777 24.6502 -45.6479 20.6229 26.9067 20.1911 20.3568 TIMING: 48518500 CPU: 91154.3, 0.00923147/step Wall: 91154.3, 0.00923147/step, 3.79901 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48518500 1872.7529 10496.7239 6914.9687 91.4430 -81561.9636 605.6332 0.0000 0.0000 24629.7902 -36950.6518 312.9986 -61580.4420 -36770.7552 310.7132 -391.2038 -373.0908 351390.7300 10.2110 10.5615 PRESSURE: 48519000 -274.509 -161.353 26.7592 -161.353 -119.259 -11.2589 26.7592 -11.2589 417.692 GPRESSURE: 48519000 -78.085 55.0792 -75.0579 -324.72 -26.4258 -209.829 4.22518 -47.5995 263 PRESSAVG: 48519000 -66.2502 7.42588 27.5055 7.42588 25.4766 -38.2857 27.5055 -38.2857 40.6184 GPRESSAVG: 48519000 -66.3154 8.5452 28.7817 7.59525 24.1885 -39.8222 28.2634 -39.8977 41.6225 TIMING: 48519000 CPU: 91159, 0.00925268/step Wall: 91159, 0.00925269/step, 3.80645 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48519000 1881.7630 10574.5194 6934.6026 85.2893 -81960.1277 964.1859 0.0000 0.0000 24434.3960 -37085.3715 310.5155 -61519.7675 -36909.7911 310.4512 7.9747 52.8297 350588.9767 -0.0517 -0.1681 LDB: ============= START OF LOAD BALANCING ============== 91164.2 LDB: ============== END OF LOAD BALANCING =============== 91164.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91164.2 LDB: ============= START OF LOAD BALANCING ============== 91164.6 LDB: Largest compute 798 load 0.043517 is 13.2% of average load 0.328517 LDB: Average compute 0.011183 is 3.4% of average load 0.328517 LDB: TIME 91164.6 LOAD: AVG 0.328517 MAX 0.360452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91164.6 LOAD: AVG 0.328517 MAX 0.360452 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91164.6 LOAD: AVG 0.328517 MAX 0.346319 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91164.6 LDB: =============== DONE WITH MIGRATION ================ 91164.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48519500 -470.69 233.73 -61.8909 233.73 36.9897 -117.832 -61.8909 -117.832 -578.702 GPRESSURE: 48519500 -433.342 -5.25583 -197.518 -81.6725 45.8705 -131.459 135.009 -206.369 -550.301 PRESSAVG: 48519500 5.93957 49.4724 28.4689 49.4724 -8.0542 -55.0333 28.4689 -55.0333 18.1785 GPRESSAVG: 48519500 5.88246 46.79 29.8837 48.8992 -7.65593 -55.1944 28.0665 -55.1434 16.5344 TIMING: 48519500 CPU: 91163.6, 0.00934738/step Wall: 91163.6, 0.00934738/step, 3.84411 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48519500 1907.3900 10567.6772 6873.0412 90.5588 -81791.8570 857.8193 0.0000 0.0000 24236.5193 -37258.8512 308.0008 -61495.3705 -37095.5630 309.6929 -337.4674 -312.5908 352168.3904 5.3546 4.9203 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 -194.868 22.4119 193.868 22.4119 -100.073 -40.2169 193.868 -40.2169 546.62 GPRESSURE: 48520000 -224.651 205.852 245.607 59.2234 101.605 -71.2115 -16.4602 75.3499 405.481 PRESSAVG: 48520000 -14.4122 -10.8431 -4.1994 -10.8431 -3.0362 6.08334 -4.1994 6.08334 -3.89705 GPRESSAVG: 48520000 -15.7449 -10.8619 -3.3686 -10.1117 -2.65888 6.78281 -3.18863 6.73179 -4.31433 TIMING: 48520000 CPU: 91168.3, 0.0092745/step Wall: 91168.3, 0.0092745/step, 3.81285 hours remaining, 3950.980469 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: 48520000 1831.2450 10438.7819 6889.1221 92.6519 -81472.2605 656.1950 0.0000 0.0000 24446.5021 -37117.7624 310.6693 -61564.2646 -36936.3725 309.0315 83.8929 94.1454 351376.8958 -7.1152 -7.5727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48520000 PRESSURE: 48520500 78.4834 31.465 -32.4866 31.465 137.379 -131.24 -32.4866 -131.24 -158.326 GPRESSURE: 48520500 377.336 68.5109 -53.1532 32.1258 -35.4624 -105.943 -29.8753 21.382 -193.919 PRESSAVG: 48520500 3.36903 5.01681 44.4938 5.01681 -20.522 21.7842 44.4938 21.7842 -18.0706 GPRESSAVG: 48520500 2.22228 4.78254 46.0191 2.95469 -22.5408 21.9299 44.3444 24.0066 -16.4651 TIMING: 48520500 CPU: 91172.9, 0.00927108/step Wall: 91172.9, 0.00927108/step, 3.81016 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48520500 1817.3483 10285.3293 6906.7750 92.3376 -81196.6418 444.2666 0.0000 0.0000 24429.2703 -37221.3147 310.4503 -61650.5850 -37036.4418 309.3834 19.1789 49.3181 350805.8866 -11.7412 -12.2612 LDB: ============= START OF LOAD BALANCING ============== 91179.1 LDB: ============== END OF LOAD BALANCING =============== 91179.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91179.1 LDB: ============= START OF LOAD BALANCING ============== 91179.5 LDB: Largest compute 3084 load 0.043961 is 13.4% of average load 0.328398 LDB: Average compute 0.011224 is 3.4% of average load 0.328398 LDB: TIME 91179.5 LOAD: AVG 0.328398 MAX 0.349334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91179.5 LOAD: AVG 0.328398 MAX 0.349334 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91179.5 LOAD: AVG 0.328398 MAX 0.346259 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91179.5 LDB: =============== DONE WITH MIGRATION ================ 91179.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48521000 98.9584 6.58676 106.343 6.58676 -431.083 80.2908 106.343 80.2908 -131.632 GPRESSURE: 48521000 19.5754 -19.8542 224.788 -78.1015 -373.136 -63.0193 -22.3652 240.349 -86.8185 PRESSAVG: 48521000 16.0977 -43.0721 55.0708 -43.0721 52.5527 -14.6246 55.0708 -14.6246 -20.6459 GPRESSAVG: 48521000 15.6516 -43.738 55.4586 -43.326 51.2324 -13.2337 53.7942 -14.3036 -22.9537 TIMING: 48521000 CPU: 91177.6, 0.00929639/step Wall: 91177.6, 0.00929639/step, 3.81927 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48521000 1940.1133 10300.4162 6868.9323 80.9897 -81597.7712 668.1547 0.0000 0.0000 24287.3290 -37451.8359 308.6465 -61739.1650 -37271.1230 309.2404 -154.5856 -146.7929 350169.0081 16.0015 14.6435 PRESSURE: 48521500 195.7 -349.964 -72.876 -349.964 -247.202 377.57 -72.876 377.57 405.126 GPRESSURE: 48521500 177.959 -399.18 -36.8688 -222.707 -133.556 309.383 -113.907 332.169 392.363 PRESSAVG: 48521500 -44.1469 -58.7627 63.8733 -58.7627 39.8093 19.1914 63.8733 19.1914 -5.59513 GPRESSAVG: 48521500 -44.6592 -58.5214 65.1028 -57.3578 40.846 19.1361 64.8714 18.6311 -9.05734 TIMING: 48521500 CPU: 91182.2, 0.0093186/step Wall: 91182.2, 0.0093186/step, 3.8271 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48521500 1873.8278 10340.9243 6882.0441 82.2655 -81304.7052 562.7810 0.0000 0.0000 24115.5483 -37447.3142 306.4635 -61562.8625 -37278.6659 308.6523 117.8747 145.5889 349083.7279 -3.3109 -4.2902 PRESSURE: 48522000 -29.8406 -267.171 256.384 -267.171 155.664 -440.657 256.384 -440.657 -399.698 GPRESSURE: 48522000 5.77271 -385.718 186.307 -356.877 201.346 -369.043 340.335 -484.476 -471.553 PRESSAVG: 48522000 -72.031 -28.5505 63.7916 -28.5505 53.3643 3.57628 63.7916 3.57628 2.55645 GPRESSAVG: 48522000 -71.8983 -28.0918 62.826 -29.4539 51.4167 4.44039 63.5653 5.5236 2.82895 TIMING: 48522000 CPU: 91186.8, 0.00922794/step Wall: 91186.8, 0.00922794/step, 3.78858 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48522000 1942.6017 10422.3786 6838.7308 88.8357 -81709.1460 650.5215 0.0000 0.0000 24396.2098 -37369.8678 310.0302 -61766.0776 -37192.9363 309.4010 -91.2916 -88.1448 349211.9570 -5.3701 -5.8842 PRESSURE: 48522500 -900.55 -130.357 55.6084 -130.357 -390.48 31.0424 55.6084 31.0424 -309.881 GPRESSURE: 48522500 -771.01 -102.806 23.7671 -215.247 -464.478 -50.1181 -104.779 -142.248 -246.014 PRESSAVG: 48522500 -17.1276 14.4017 14.7339 14.4017 21.4866 5.65858 14.7339 5.65858 -0.660241 GPRESSAVG: 48522500 -17.9112 14.9133 12.5008 14.7785 21.9082 5.17854 15.3971 3.93482 0.561152 TIMING: 48522500 CPU: 91191.5, 0.00927524/step Wall: 91191.5, 0.00927524/step, 3.80671 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48522500 1956.9476 10505.8909 6838.1956 80.0788 -81391.3753 380.4002 0.0000 0.0000 24263.4117 -37366.4505 308.3426 -61629.8622 -37187.2998 308.9065 -533.6370 -493.8342 349363.6549 1.2329 1.5194 LDB: ============= START OF LOAD BALANCING ============== 91193.9 LDB: ============== END OF LOAD BALANCING =============== 91193.9 LDB: =============== DONE WITH MIGRATION ================ 91193.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91194.3 LDB: Largest compute 3083 load 0.044621 is 13.5% of average load 0.329752 LDB: Average compute 0.011263 is 3.4% of average load 0.329752 LDB: TIME 91194.3 LOAD: AVG 0.329752 MAX 0.35385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91194.3 LOAD: AVG 0.329752 MAX 0.35385 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91194.3 LOAD: AVG 0.329752 MAX 0.347507 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91194.3 LDB: =============== DONE WITH MIGRATION ================ 91194.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48523000 -143.113 -140.521 102.116 -140.521 -132.752 -192.85 102.116 -192.85 -195.468 GPRESSURE: 48523000 -226.2 -123.094 -25.8634 -210.944 -55.6279 -210.467 139.413 -381.107 -140.424 PRESSAVG: 48523000 17.9495 22.1295 -6.37836 22.1295 11.4782 -2.96255 -6.37836 -2.96255 -31.5916 GPRESSAVG: 48523000 17.5633 19.2048 -5.17091 21.9921 8.5196 -3.24188 -6.14565 -2.29834 -30.1502 TIMING: 48523000 CPU: 91196.1, 0.00926091/step Wall: 91196.1, 0.00926091/step, 3.79955 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48523000 1959.0755 10401.3891 6851.0300 88.9007 -81416.7298 672.2784 0.0000 0.0000 24339.0995 -37104.9565 309.3044 -61444.0561 -36924.3252 309.8427 -157.1109 -140.7507 350526.5641 -0.7213 -1.3558 PRESSURE: 48523500 453.811 -81.0826 202.861 -81.0826 242.118 34.836 202.861 34.836 195.996 GPRESSURE: 48523500 458.352 75.8492 74.2777 -137.377 364.752 28.2162 187.461 52.341 105.982 PRESSAVG: 48523500 -72.126 -7.00501 -2.74203 -7.00501 54.2922 -7.33087 -2.74203 -7.33087 -27.7663 GPRESSAVG: 48523500 -71.9105 -5.28522 -2.5686 -8.71948 54.676 -7.18961 -2.90844 -9.37799 -28.5854 TIMING: 48523500 CPU: 91200.7, 0.00922518/step Wall: 91200.7, 0.00922518/step, 3.7836 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48523500 1879.9532 10391.0894 6896.7482 93.1151 -81733.2390 989.8858 0.0000 0.0000 24526.5428 -36955.9045 311.6865 -61482.4474 -36778.7171 311.5008 297.3084 309.6953 351034.6479 -15.2000 -15.2733 PRESSURE: 48524000 -366.558 -14.9011 43.5309 -14.9011 284.84 182.395 43.5309 182.395 -253.327 GPRESSURE: 48524000 -308.228 -175.73 145.026 -43.1251 388.385 238.885 258.352 49.6654 -390.681 PRESSAVG: 48524000 -47.7901 13.4617 4.09336 13.4617 23.5988 19.7509 4.09336 19.7509 13.7969 GPRESSAVG: 48524000 -48.2009 14.1777 5.74626 13.3743 21.9066 20.3008 2.60794 21.4129 13.3218 TIMING: 48524000 CPU: 91205.3, 0.00918231/step Wall: 91205.3, 0.00918231/step, 3.76475 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48524000 1865.3340 10493.6584 6906.5248 100.1300 -81638.0203 688.4090 0.0000 0.0000 24575.5365 -37008.4277 312.3091 -61583.9642 -36824.1468 311.1733 -111.6817 -103.5080 349952.0828 -3.4648 -4.3242 LDB: ============= START OF LOAD BALANCING ============== 91208.7 LDB: ============== END OF LOAD BALANCING =============== 91208.7 LDB: =============== DONE WITH MIGRATION ================ 91208.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91209.1 LDB: Largest compute 1744 load 0.041903 is 12.8% of average load 0.328475 LDB: Average compute 0.011231 is 3.4% of average load 0.328475 LDB: TIME 91209.1 LOAD: AVG 0.328475 MAX 0.355818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91209.1 LOAD: AVG 0.328475 MAX 0.355818 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91209.1 LOAD: AVG 0.328475 MAX 0.345998 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91209.1 LDB: =============== DONE WITH MIGRATION ================ 91209.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48524500 -305.153 141.083 -180.837 141.083 -531.906 -68.5158 -180.837 -68.5158 53.0279 GPRESSURE: 48524500 -251.265 34.6416 -47.5418 183.394 -581.61 -33.3403 -307.979 -26.4929 146.392 PRESSAVG: 48524500 -19.2117 -10.0955 -12.762 -10.0955 -11.9866 -8.4615 -12.762 -8.4615 10.6743 GPRESSAVG: 48524500 -20.7909 -9.04787 -13.8605 -10.9552 -11.6472 -8.24041 -14.6431 -7.02031 11.7433 TIMING: 48524500 CPU: 91209.9, 0.00926221/step Wall: 91209.9, 0.00926221/step, 3.79622 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48524500 1939.6802 10320.9319 6946.6349 99.8935 -81680.9171 676.8543 0.0000 0.0000 24524.9688 -37171.9536 311.6665 -61696.9225 -36994.0259 309.4535 -261.3435 -228.8275 348896.0094 -6.8413 -6.8983 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 -52.0642 79.5112 45.6293 79.5112 159.164 -15.3644 45.6293 -15.3644 -133.514 GPRESSURE: 48525000 -91.4567 49.4243 -100.942 51.1756 194.598 32.3103 7.97353 -74.7729 -61.1114 PRESSAVG: 48525000 25.7664 -22.7179 -88.7332 -22.7179 -25.7448 36.5815 -88.7332 36.5815 43.7163 GPRESSAVG: 48525000 25.4548 -22.8288 -89.2123 -23.1997 -26.7855 37.7401 -87.3827 38.2203 45.1061 TIMING: 48525000 CPU: 91214.6, 0.00936268/step Wall: 91214.6, 0.00936267/step, 3.8361 hours remaining, 3950.980469 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: 48525000 1855.9139 10405.9949 6921.7923 82.4925 -81423.5236 556.2233 0.0000 0.0000 24550.8926 -37050.2141 311.9959 -61601.1067 -36866.0291 309.8905 -8.8046 14.0099 348297.7376 14.5793 14.5918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48525000 PRESSURE: 48525500 187.876 276.851 13.8689 276.851 116.592 -276.855 13.8689 -276.855 -548.075 GPRESSURE: 48525500 84.8972 309.532 -52.2862 259.654 72.3788 -383.234 -18.4265 -295.34 -446.189 PRESSAVG: 48525500 20.6478 -41.1189 -34.5623 -41.1189 -4.72745 28.6079 -34.5623 28.6079 -34.5076 GPRESSAVG: 48525500 19.3173 -41.6889 -34.176 -40.4201 -4.67299 27.7679 -36.0093 28.176 -34.0465 TIMING: 48525500 CPU: 91219.3, 0.00926327/step Wall: 91219.3, 0.00926328/step, 3.79408 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48525500 1928.3105 10567.4291 6939.3262 92.5971 -81410.9427 495.3438 0.0000 0.0000 24348.8352 -37039.1007 309.4282 -61387.9359 -36863.0413 310.5936 -81.2025 -96.3044 349802.3899 -6.1957 -6.4674 LDB: ============= START OF LOAD BALANCING ============== 91223.6 LDB: ============== END OF LOAD BALANCING =============== 91223.6 LDB: =============== DONE WITH MIGRATION ================ 91223.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91223.9 LDB: Largest compute 3083 load 0.042572 is 13.0% of average load 0.328045 LDB: Average compute 0.011217 is 3.4% of average load 0.328045 LDB: TIME 91223.9 LOAD: AVG 0.328045 MAX 0.352216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91223.9 LOAD: AVG 0.328045 MAX 0.352216 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91223.9 LOAD: AVG 0.328045 MAX 0.345733 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91224 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91224 PRESSURE: 48526000 -172.148 52.525 -102.535 52.525 86.0156 -116.593 -102.535 -116.593 -298.626 GPRESSURE: 48526000 -235.804 -54.5709 1.47883 -200.935 114.094 -57.8822 -133.022 -51.1034 -227.646 PRESSAVG: 48526000 -16.6017 2.79628 -31.2164 2.79628 -21.9293 40.9053 -31.2164 40.9053 2.10426 GPRESSAVG: 48526000 -16.1141 3.41484 -32.1088 0.705729 -23.6318 41.3717 -28.8012 42.2211 0.589776 TIMING: 48526000 CPU: 91223.9, 0.0092793/step Wall: 91223.9, 0.0092793/step, 3.79936 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48526000 1936.2250 10512.1645 6893.1249 84.1757 -81581.7839 573.9411 0.0000 0.0000 24374.2867 -37207.8660 309.7516 -61582.1527 -37023.5864 310.0996 -128.2529 -116.4516 350099.4158 -12.1423 -13.0520 PRESSURE: 48526500 -163.171 -30.7987 164.936 -30.7987 574.734 43.9396 164.936 43.9396 261.477 GPRESSURE: 48526500 36.6446 17.9509 191.854 3.4995 445.092 59.2314 221.837 8.36083 240.784 PRESSAVG: 48526500 2.03957 -64.7835 -83.8887 -64.7835 29.7201 53.263 -83.8887 53.263 30.1141 GPRESSAVG: 48526500 1.04609 -68.2487 -83.8508 -62.6458 29.6409 53.0911 -84.416 53.6422 27.6572 TIMING: 48526500 CPU: 91228.5, 0.0092779/step Wall: 91228.5, 0.0092779/step, 3.7975 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48526500 1900.5067 10487.5047 6900.9705 75.5050 -81677.6660 625.4416 0.0000 0.0000 24235.4765 -37452.2610 307.9876 -61687.7375 -37281.9866 309.1560 224.3469 240.8404 350081.5298 20.6246 19.4481 PRESSURE: 48527000 171.306 -185.156 49.2406 -185.156 692.394 -400.269 49.2406 -400.269 299.212 GPRESSURE: 48527000 343.803 -54.9923 130.73 -59.8125 684.147 -201.825 -126.736 -394.287 186.338 PRESSAVG: 48527000 50.164 -19.0768 -51.6229 -19.0768 -32.4001 -10.5583 -51.6229 -10.5583 -4.51399 GPRESSAVG: 48527000 49.976 -19.0665 -52.5 -18.7165 -31.7523 -10.2927 -49.8161 -11.4636 -3.87625 TIMING: 48527000 CPU: 91233.2, 0.00925263/step Wall: 91233.2, 0.00925264/step, 3.78587 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48527000 1907.9788 10456.2815 6870.0689 96.8669 -81959.3372 1052.3234 0.0000 0.0000 24362.0089 -37213.8088 309.5956 -61575.8177 -37033.9695 308.9680 387.6370 404.7625 348745.1106 4.4166 4.7825 LDB: ============= START OF LOAD BALANCING ============== 91238.4 LDB: ============== END OF LOAD BALANCING =============== 91238.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91238.4 LDB: ============= START OF LOAD BALANCING ============== 91238.8 LDB: Largest compute 3083 load 0.045265 is 13.8% of average load 0.329051 LDB: Average compute 0.011246 is 3.4% of average load 0.329051 LDB: TIME 91238.8 LOAD: AVG 0.329051 MAX 0.358556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91238.8 LOAD: AVG 0.329051 MAX 0.358556 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91238.8 LOAD: AVG 0.329051 MAX 0.346525 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91238.8 LDB: =============== DONE WITH MIGRATION ================ 91238.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48527500 193.469 229.481 95.8764 229.481 -204.417 330.4 95.8764 330.4 306.613 GPRESSURE: 48527500 184.176 198.174 109.971 117.198 -76.061 243.154 34.62 259.603 243.566 PRESSAVG: 48527500 37.2113 -38.7949 -17.9933 -38.7949 -38.1315 -48.7871 -17.9933 -48.7871 -2.87622 GPRESSAVG: 48527500 37.3994 -38.2157 -18.2762 -38.7132 -38.3135 -51.5207 -19.4889 -47.6622 -4.34576 TIMING: 48527500 CPU: 91237.8, 0.00926119/step Wall: 91237.8, 0.00926119/step, 3.78808 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48527500 1979.4135 10495.0588 6886.4545 86.0695 -81590.2995 639.5330 0.0000 0.0000 24532.0796 -36971.6905 311.7569 -61503.7701 -36798.8479 310.6383 98.5550 117.2271 348769.7470 -1.2655 -1.7533 PRESSURE: 48528000 -556.204 -316.944 182.734 -316.944 15.7956 46.2897 182.734 46.2897 -172.992 GPRESSURE: 48528000 -466.563 -265.14 69.6698 -353.193 39.531 -33.9855 485.271 43.9201 -261.609 PRESSAVG: 48528000 48.888 -26.2306 39.8993 -26.2306 -15.9671 32.1918 39.8993 32.1918 -10.9179 GPRESSAVG: 48528000 49.4434 -27.587 39.7704 -25.779 -16.4847 31.9467 40.6821 31.4496 -10.6858 TIMING: 48528000 CPU: 91242.4, 0.00930987/step Wall: 91242.4, 0.00930987/step, 3.8067 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48528000 1916.7433 10486.4197 6942.3454 79.1004 -81577.1966 523.5595 0.0000 0.0000 24427.9249 -37201.1035 310.4332 -61629.0284 -37013.7572 310.1100 -237.8002 -229.5468 347023.5820 7.3343 7.4243 PRESSURE: 48528500 -225.168 -138.923 -390.19 -138.923 -25.0118 182.815 -390.19 182.815 224.697 GPRESSURE: 48528500 -267.065 -8.84964 -476.255 -127.1 84.33 198.717 -191.373 221.385 202.684 PRESSAVG: 48528500 39.9677 -26.6117 -39.169 -26.6117 -38.0555 49.2262 -39.169 49.2262 -11.4325 GPRESSAVG: 48528500 37.5832 -26.2498 -38.4922 -29.0818 -36.0421 50.6631 -37.2075 49.817 -11.654 TIMING: 48528500 CPU: 91247.1, 0.00926626/step Wall: 91247.1, 0.00926626/step, 3.78758 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48528500 1894.3981 10511.4356 6904.5683 88.5307 -81579.0285 496.8387 0.0000 0.0000 24355.8190 -37327.4380 309.5169 -61683.2570 -37150.9909 309.3466 -8.4941 6.6498 348585.0512 -3.1734 -3.3710 LDB: ============= START OF LOAD BALANCING ============== 91253.2 LDB: ============== END OF LOAD BALANCING =============== 91253.2 LDB: =============== DONE WITH MIGRATION ================ 91253.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91253.6 LDB: Largest compute 3083 load 0.044490 is 13.5% of average load 0.328345 LDB: Average compute 0.011228 is 3.4% of average load 0.328345 LDB: TIME 91253.6 LOAD: AVG 0.328345 MAX 0.351939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91253.6 LOAD: AVG 0.328345 MAX 0.351939 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91253.6 LOAD: AVG 0.328345 MAX 0.346072 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91253.6 LDB: =============== DONE WITH MIGRATION ================ 91253.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48529000 -449.291 -14.6235 -332.103 -14.6235 -272.519 -240.582 -332.103 -240.582 -174.925 GPRESSURE: 48529000 -422.93 22.5733 -340.489 -71.752 -198.597 -265.506 -264.002 -117.267 -189.875 PRESSAVG: 48529000 -9.5868 -64.7322 -15.5059 -64.7322 32.924 17.2966 -15.5059 17.2966 -2.29848 GPRESSAVG: 48529000 -10.0521 -65.9085 -15.9727 -61.9299 33.9345 17.0058 -17.2643 16.9815 -1.85223 TIMING: 48529000 CPU: 91251.7, 0.00926756/step Wall: 91251.7, 0.00926755/step, 3.78683 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48529000 1912.8247 10514.1313 6909.5080 87.8429 -81474.0081 554.6327 0.0000 0.0000 24416.2450 -37078.8235 310.2848 -61495.0685 -36901.4487 310.0658 -298.9115 -270.4673 350071.6578 7.0129 7.3434 PRESSURE: 48529500 286.261 -10.0257 25.3773 -10.0257 496.673 114.768 25.3773 114.768 356.253 GPRESSURE: 48529500 278.077 30.3199 10.6791 -7.01552 528.982 163.775 35.8977 210.773 397.493 PRESSAVG: 48529500 -5.57063 -13.728 -57.4368 -13.728 -4.35327 -19.2493 -57.4368 -19.2493 -3.21233 GPRESSAVG: 48529500 -4.96965 -15.4262 -56.0881 -11.7458 -4.52475 -18.1171 -57.5944 -21.2037 -3.95274 TIMING: 48529500 CPU: 91256.3, 0.00924181/step Wall: 91256.3, 0.00924181/step, 3.77502 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48529500 1966.2735 10547.6284 6922.4044 85.7960 -81573.2170 779.6255 0.0000 0.0000 24276.0376 -36995.4515 308.5030 -61271.4891 -36812.4515 310.2613 379.7290 401.5172 349582.0920 -4.3787 -4.4824 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 -238.617 -70.9482 158.683 -70.9482 -335.061 270.533 158.683 270.533 -476.043 GPRESSURE: 48530000 -154.706 -223.249 139.06 -35.1866 -250.435 196.433 -31.3095 136.837 -566.798 PRESSAVG: 48530000 13.1653 -46.7163 -4.35686 -46.7163 -11.4279 -18.8768 -4.35686 -18.8768 2.28244 GPRESSAVG: 48530000 14.2744 -47.47 -5.72705 -45.9292 -11.6929 -19.0948 -5.59859 -20.0803 -0.114654 TIMING: 48530000 CPU: 91261, 0.00926924/step Wall: 91261, 0.00926924/step, 3.78494 hours remaining, 3950.980469 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: 48530000 1865.4149 10622.5163 6931.9441 95.6301 -81652.9259 613.1621 0.0000 0.0000 24280.1544 -37244.1040 308.5554 -61524.2585 -37072.9646 310.3158 -349.9068 -323.9797 349271.7659 1.3400 0.8223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48530000 PRESSURE: 48530500 193.288 52.069 190.998 52.069 -99.1968 -169.674 190.998 -169.674 -284.425 GPRESSURE: 48530500 260.473 -26.3707 227.841 27.0953 -196.076 -167.981 2.48799 -122.634 -240.449 PRESSAVG: 48530500 -50.8568 -50.3627 67.271 -50.3627 17.9434 -53.2186 67.271 -53.2186 -4.80915 GPRESSAVG: 48530500 -51.2469 -52.5955 69.5406 -48.4525 17.3598 -52.828 66.528 -49.9465 -4.81296 TIMING: 48530500 CPU: 91265.6, 0.00926236/step Wall: 91265.6, 0.00926236/step, 3.78085 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48530500 1952.1977 10495.1325 6890.3032 78.2690 -81670.5529 675.0589 0.0000 0.0000 24428.9615 -37150.6301 310.4464 -61579.5916 -36973.9872 310.0894 -63.4447 -58.6839 349516.9808 -12.5742 -12.9000 LDB: ============= START OF LOAD BALANCING ============== 91268.1 LDB: ============== END OF LOAD BALANCING =============== 91268.1 LDB: =============== DONE WITH MIGRATION ================ 91268.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91268.4 LDB: Largest compute 3084 load 0.041822 is 12.7% of average load 0.328414 LDB: Average compute 0.011212 is 3.4% of average load 0.328414 LDB: TIME 91268.4 LOAD: AVG 0.328414 MAX 0.354607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91268.4 LOAD: AVG 0.328414 MAX 0.354607 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91268.4 LOAD: AVG 0.328414 MAX 0.346238 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91268.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91268.4 PRESSURE: 48531000 201.247 -66.9744 -57.2932 -66.9744 387.313 -197.299 -57.2932 -197.299 75.2117 GPRESSURE: 48531000 211.584 -126.617 -59.5022 -161.185 336.337 -26.9029 -18.3443 2.83524 166.808 PRESSAVG: 48531000 -10.4691 -84.8931 -42.5125 -84.8931 1.12806 11.2577 -42.5125 11.2577 -4.51929 GPRESSAVG: 48531000 -8.7952 -84.4996 -42.2691 -87.3118 -1.95409 12.74 -41.8099 12.35 -2.88916 TIMING: 48531000 CPU: 91270.2, 0.00929322/step Wall: 91270.2, 0.00929322/step, 3.79215 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48531000 1856.9789 10566.7746 6883.6759 83.1515 -81850.0694 775.6054 0.0000 0.0000 24174.3012 -37509.5819 307.2102 -61683.8830 -37331.8085 309.2362 221.2571 238.2431 349954.9230 -4.6201 -4.5462 PRESSURE: 48531500 113.169 71.9941 76.0853 71.9941 -68.971 122.892 76.0853 122.892 401.4 GPRESSURE: 48531500 -0.302191 179.918 -74.1957 70.2678 -78.7584 157.084 68.8479 83.6095 530.372 PRESSAVG: 48531500 -51.7315 -33.8188 -24.2248 -33.8188 36.699 70.2373 -24.2248 70.2373 -5.69929 GPRESSAVG: 48531500 -53.4381 -36.1702 -24.4071 -34.7388 38.2072 69.9452 -22.8998 72.8067 -6.62389 TIMING: 48531500 CPU: 91274.9, 0.00928683/step Wall: 91274.9, 0.00928683/step, 3.78825 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48531500 1911.4039 10524.9983 6904.6982 85.8781 -81641.5824 651.7788 0.0000 0.0000 24159.9974 -37402.8277 307.0284 -61562.8251 -37226.7543 308.6878 148.5327 150.4372 349678.4265 -6.9106 -7.2849 PRESSURE: 48532000 95.2754 176.735 305.668 176.735 -45.2372 -165.749 305.668 -165.749 -361.672 GPRESSURE: 48532000 201.31 62.3168 313.506 73.095 -151.391 -83.939 283.215 -241.923 -254.57 PRESSAVG: 48532000 -23.1558 -0.825477 -1.16338 -0.825477 8.87327 5.33682 -1.16338 5.33682 25.9448 GPRESSAVG: 48532000 -21.9623 -0.31951 -0.383591 -0.806 9.24792 4.79509 -3.64103 5.48301 26.6076 TIMING: 48532000 CPU: 91279.5, 0.00922958/step Wall: 91279.5, 0.00922958/step, 3.76362 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48532000 1905.8334 10413.4889 6923.9107 87.6702 -81343.6789 335.1838 0.0000 0.0000 24351.5755 -37326.0164 309.4630 -61677.5919 -37139.6105 309.3840 -103.8778 -68.2170 349375.1509 3.8874 4.6311 LDB: ============= START OF LOAD BALANCING ============== 91282.9 LDB: ============== END OF LOAD BALANCING =============== 91282.9 LDB: =============== DONE WITH MIGRATION ================ 91282.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91283.3 LDB: Largest compute 3084 load 0.047069 is 14.3% of average load 0.329598 LDB: Average compute 0.011261 is 3.4% of average load 0.329598 LDB: TIME 91283.3 LOAD: AVG 0.329598 MAX 0.354438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91283.3 LOAD: AVG 0.329598 MAX 0.354438 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91283.3 LOAD: AVG 0.329598 MAX 0.347394 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91283.3 LDB: =============== DONE WITH MIGRATION ================ 91283.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48532500 233.431 -1.23248 -30.0174 -1.23248 175.578 74.9972 -30.0174 74.9972 -241.531 GPRESSURE: 48532500 153.605 183.635 147.966 -128.131 219.837 153.987 -84.6262 43.2779 -168.125 PRESSAVG: 48532500 -51.4713 -46.4181 9.07456 -46.4181 -25.9759 36.9523 9.07456 36.9523 -21.5153 GPRESSAVG: 48532500 -50.1584 -46.5501 8.0917 -46.1386 -24.6482 37.7092 11.8003 36.9242 -20.0147 TIMING: 48532500 CPU: 91284.1, 0.00929581/step Wall: 91284.1, 0.00929582/step, 3.78934 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48532500 1879.1759 10461.8333 6952.2203 88.9140 -81616.2634 607.7257 0.0000 0.0000 24373.6759 -37252.7182 309.7438 -61626.3942 -37074.1430 309.2796 55.8259 68.4391 347647.3087 -32.9875 -31.6071 PRESSURE: 48533000 -41.1318 -307.106 190.507 -307.106 400.678 344.833 190.507 344.833 -76.3726 GPRESSURE: 48533000 -71.5078 -268.537 287.519 -257.762 439.592 213.253 84.0627 345.995 7.15021 PRESSAVG: 48533000 -12.7298 0.684396 -8.81495 0.684396 30.7894 8.62231 -8.81495 8.62231 -7.78123 GPRESSAVG: 48533000 -11.4323 -1.26473 -9.02521 -0.513597 31.3425 7.39801 -10.7279 7.26844 -8.9831 TIMING: 48533000 CPU: 91288.7, 0.0091935/step Wall: 91288.7, 0.0091935/step, 3.74635 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48533000 1869.4709 10448.5804 6876.8414 82.8231 -81441.5242 564.8455 0.0000 0.0000 24343.0249 -37255.9380 309.3543 -61598.9628 -37075.4953 310.1468 94.3912 125.0781 349862.7375 3.4261 3.6424 PRESSURE: 48533500 493.36 -146.653 107.126 -146.653 -231.767 119.959 107.126 119.959 617.412 GPRESSURE: 48533500 480.747 13.002 176.123 -233.994 -131.49 43.3962 87.9246 226.564 637.621 PRESSAVG: 48533500 24.7928 -37.4786 30.9465 -37.4786 -40.5566 27.4373 30.9465 27.4373 3.05341 GPRESSAVG: 48533500 25.7694 -39.7876 31.1695 -35.4098 -40.4737 28.2673 31.3095 26.1199 2.18471 TIMING: 48533500 CPU: 91293.4, 0.00923369/step Wall: 91293.4, 0.00923369/step, 3.76144 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48533500 1881.9382 10421.5501 6801.5545 90.1623 -81335.1551 510.8800 0.0000 0.0000 24210.0108 -37419.0592 307.6640 -61629.0700 -37243.1802 309.3464 293.0014 328.9593 349051.2832 -4.2368 -4.1732 LDB: ============= START OF LOAD BALANCING ============== 91297.7 LDB: ============== END OF LOAD BALANCING =============== 91297.7 LDB: =============== DONE WITH MIGRATION ================ 91297.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91298.1 LDB: Largest compute 3083 load 0.044761 is 13.6% of average load 0.329537 LDB: Average compute 0.011243 is 3.4% of average load 0.329537 LDB: TIME 91298.1 LOAD: AVG 0.329537 MAX 0.357845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91298.1 LOAD: AVG 0.329537 MAX 0.357845 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91298.1 LOAD: AVG 0.329537 MAX 0.346993 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91298.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91298.1 PRESSURE: 48534000 -44.8429 -70.611 58.8036 -70.611 -525.24 -59.0458 58.8036 -59.0458 -1070.82 GPRESSURE: 48534000 -117.165 -118.12 28.7276 -113.87 -538.477 -162.614 54.5797 47.0044 -920.264 PRESSAVG: 48534000 18.1187 1.24276 -34.4337 1.24276 -31.6274 53.2416 -34.4337 53.2416 -4.8311 GPRESSAVG: 48534000 15.9887 2.96269 -32.619 0.129465 -30.247 53.4505 -32.6866 52.9753 -5.40435 TIMING: 48534000 CPU: 91298, 0.00928702/step Wall: 91298, 0.00928702/step, 3.78188 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48534000 1922.2596 10521.4692 6900.0030 101.1963 -81249.3618 330.5098 0.0000 0.0000 24394.2540 -37079.6699 310.0054 -61473.9239 -36910.5788 309.1611 -546.9674 -525.3021 350553.9818 -6.1133 -6.5542 PRESSURE: 48534500 -414.461 70.0122 -633.364 70.0122 -283.042 -31.8043 -633.364 -31.8043 -242.773 GPRESSURE: 48534500 -296.615 126.202 -500.73 12.0804 -251.21 -124.625 -569.424 106.559 -316.714 PRESSAVG: 48534500 26.8507 -23.886 2.08759 -23.886 5.39729 57.1862 2.08759 57.1862 -18.5075 GPRESSAVG: 48534500 26.7767 -23.4019 3.06348 -23.59 6.063 56.3805 0.779778 57.2478 -20.9873 TIMING: 48534500 CPU: 91302.6, 0.00917508/step Wall: 91302.6, 0.00917508/step, 3.73502 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48534500 1881.0763 10450.7061 6931.2860 94.9240 -81646.5742 695.8413 0.0000 0.0000 24386.9493 -37205.7912 309.9125 -61592.7404 -37026.9788 309.8988 -313.4254 -288.1796 350373.1687 4.5802 3.9508 PRESSURE: 48535000 -149.473 74.451 48.1529 74.451 11.0275 12.3049 48.1529 12.3049 277.918 GPRESSURE: 48535000 -261.192 143.58 39.5042 129.922 33.194 -69.9482 -49.2022 42.5629 353.819 PRESSAVG: 48535000 31.6655 19.5567 -31.5617 19.5567 16.8003 55.5032 -31.5617 55.5032 -18.1047 GPRESSAVG: 48535000 33.2816 19.0563 -30.5231 19.0805 14.901 55.306 -30.3829 57.195 -18.0633 TIMING: 48535000 CPU: 91307.2, 0.00923642/step Wall: 91307.2, 0.00923642/step, 3.75871 hours remaining, 3950.980469 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: 48535000 1867.9018 10423.1391 6923.1164 87.3901 -81519.7429 600.7031 0.0000 0.0000 24409.4870 -37208.0053 310.1989 -61617.4924 -37033.4598 309.5769 46.4909 41.9402 350152.6283 10.1204 10.0398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48535000 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 LDB: ============= START OF LOAD BALANCING ============== 91312.5 LDB: ============== END OF LOAD BALANCING =============== 91312.5 LDB: =============== DONE WITH MIGRATION ================ 91312.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91312.9 LDB: Largest compute 3083 load 0.044499 is 13.5% of average load 0.329399 LDB: Average compute 0.011235 is 3.4% of average load 0.329399 LDB: TIME 91312.9 LOAD: AVG 0.329399 MAX 0.355562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91312.9 LOAD: AVG 0.329399 MAX 0.355562 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91312.9 LOAD: AVG 0.329399 MAX 0.346545 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91312.9 LDB: =============== DONE WITH MIGRATION ================ 91312.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48535500 -574.564 170.395 95.2573 170.395 -447.165 -195.632 95.2573 -195.632 -393.454 GPRESSURE: 48535500 -532.855 114.195 -13.023 55.5233 -508.439 91.3499 -22.939 -210.48 -358.921 PRESSAVG: 48535500 -20.7154 -33.5094 -27.2938 -33.5094 37.33 61.4646 -27.2938 61.4646 12.4051 GPRESSAVG: 48535500 -22.7636 -32.9065 -29.5146 -33.6102 35.2469 59.997 -29.7481 62.9516 13.4581 TIMING: 48535500 CPU: 91311.9, 0.00933423/step Wall: 91311.9, 0.00933423/step, 3.79722 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48535500 1962.6772 10467.4492 6891.3456 101.3329 -81620.3289 612.8655 0.0000 0.0000 24399.8642 -37184.7944 310.0766 -61584.6586 -37008.5441 309.8794 -471.7274 -466.7383 350281.3003 9.6732 8.6471 PRESSURE: 48536000 -15.6689 216.127 212.985 216.127 146.31 -123.897 212.985 -123.897 26.1808 GPRESSURE: 48536000 -74.8001 5.79963 222.786 62.8415 161.392 -182.671 61.0753 -78.1654 44.8414 PRESSAVG: 48536000 -22.3464 -34.9146 -114.613 -34.9146 -36.2148 38.772 -114.613 38.772 28.3226 GPRESSAVG: 48536000 -23.1685 -36.2176 -116.931 -33.0838 -37.177 38.0548 -115.069 36.8954 27.221 TIMING: 48536000 CPU: 91316.5, 0.0092719/step Wall: 91316.5, 0.0092719/step, 3.77057 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48536000 1889.9210 10705.1996 6924.0441 87.3330 -81617.5758 560.7603 0.0000 0.0000 24326.6057 -37123.7121 309.1457 -61450.3178 -36952.5150 310.6840 52.2738 43.8111 348709.6415 -10.0795 -11.0415 PRESSURE: 48536500 122.546 82.5621 -288.801 82.5621 288.932 -123.102 -288.801 -123.102 -45.0029 GPRESSURE: 48536500 195.792 128.606 -322.981 112.148 328.676 -262.418 -231.701 74.1789 -90.4218 PRESSAVG: 48536500 -34.9909 16.623 -67.882 16.623 55.1907 -95.4141 -67.882 -95.4141 -2.906 GPRESSAVG: 48536500 -33.7945 17.7372 -66.4115 16.2728 55.7486 -96.0428 -68.0158 -94.6756 -4.27924 TIMING: 48536500 CPU: 91321.1, 0.00922029/step Wall: 91321.1, 0.00922029/step, 3.7483 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48536500 1885.9796 10506.8790 6888.0996 99.5133 -81393.8121 573.6359 0.0000 0.0000 24339.6406 -37100.0640 309.3113 -61439.7046 -36924.4744 310.5209 122.1583 144.6821 350564.7969 5.7646 5.8916 LDB: ============= START OF LOAD BALANCING ============== 91327.3 LDB: ============== END OF LOAD BALANCING =============== 91327.3 LDB: =============== DONE WITH MIGRATION ================ 91327.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91327.7 LDB: Largest compute 1084 load 0.045002 is 13.7% of average load 0.327718 LDB: Average compute 0.011181 is 3.4% of average load 0.327718 LDB: TIME 91327.7 LOAD: AVG 0.327718 MAX 0.359787 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91327.7 LOAD: AVG 0.327718 MAX 0.359787 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91327.7 LOAD: AVG 0.327718 MAX 0.344774 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91327.7 LDB: =============== DONE WITH MIGRATION ================ 91327.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48537000 -443.302 202.096 -315.995 202.096 536.017 36.8551 -315.995 36.8551 -675.69 GPRESSURE: 48537000 -387.458 55.4993 -370.568 170.302 451.107 16.6327 -71.8981 202.581 -581.039 PRESSAVG: 48537000 -2.18164 -27.7393 7.03546 -27.7393 -30.1416 -53.6464 7.03546 -53.6464 25.8673 GPRESSAVG: 48537000 -1.79535 -27.6263 5.60068 -26.9324 -30.2782 -51.7221 10.8553 -57.9889 26.668 TIMING: 48537000 CPU: 91325.8, 0.00927619/step Wall: 91325.8, 0.00927619/step, 3.76974 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48537000 1903.8937 10348.3886 6889.9184 83.8947 -81545.2333 799.9460 0.0000 0.0000 24269.3666 -37249.8254 308.4183 -61519.1920 -37074.9182 309.4515 -194.3251 -172.4632 351009.2122 -2.1520 -1.8019 PRESSURE: 48537500 -296.225 -119.276 -352.611 -119.276 -284.937 470.217 -352.611 470.217 -114.762 GPRESSURE: 48537500 -285.745 -46.417 -277.87 -114.874 -283.862 389.263 -135.665 538.183 -44.9107 PRESSAVG: 48537500 9.69383 -0.754471 42.3409 -0.754471 53.6568 16.0597 42.3409 16.0597 12.2585 GPRESSAVG: 48537500 11.2997 -0.294407 45.3456 -0.341684 55.4044 16.5313 41.1531 14.9347 11.3699 TIMING: 48537500 CPU: 91330.4, 0.00919565/step Wall: 91330.4, 0.00919565/step, 3.73573 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48537500 1939.4659 10466.1357 6947.1552 85.1233 -81733.0268 615.7023 0.0000 0.0000 24452.9433 -37226.5011 310.7512 -61679.4443 -37049.7986 309.6980 -231.9748 -204.8390 349629.9930 25.2031 26.0247 PRESSURE: 48538000 42.0208 -168.79 -24.2712 -168.79 -559.451 327.563 -24.2712 327.563 -468.918 GPRESSURE: 48538000 -45.0997 -100.223 46.4977 -21.2252 -478.331 340.653 -43.7986 288.777 -430.193 PRESSAVG: 48538000 -49.5908 23.7172 47.5321 23.7172 37.8863 43.4832 47.5321 43.4832 0.0325849 GPRESSAVG: 48538000 -49.6881 22.0863 47.4992 21.8302 38.6771 41.7219 48.8586 44.4524 1.00259 TIMING: 48538000 CPU: 91335, 0.00924719/step Wall: 91335, 0.00924719/step, 3.75539 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48538000 1908.3776 10535.7436 6930.5192 87.1263 -81335.1506 565.1815 0.0000 0.0000 24227.2658 -37080.9367 307.8832 -61308.2025 -36914.1646 309.0824 -328.7828 -317.8745 350748.2011 -3.8907 -3.3361 PRESSURE: 48538500 -95.6949 -223.475 64.2365 -223.475 251.905 111.822 64.2365 111.822 -100.607 GPRESSURE: 48538500 39.2188 -451.058 90.1578 -214.224 185.024 18.1068 -38.944 -21.5976 -118.945 PRESSAVG: 48538500 -11.3143 25.7934 18.2458 25.7934 16.5985 -31.004 18.2458 -31.004 36.1097 GPRESSAVG: 48538500 -11.6736 26.0214 18.34 26.4589 18.2851 -30.4668 18.715 -33.8317 35.197 TIMING: 48538500 CPU: 91339.6, 0.00928051/step Wall: 91339.6, 0.00928051/step, 3.76763 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48538500 1897.8364 10434.7374 6992.4628 98.0601 -81491.0206 601.0088 0.0000 0.0000 24465.9443 -37000.9707 310.9164 -61466.9151 -36829.2568 309.9953 18.5344 35.0994 349642.9841 13.7979 13.9362 LDB: ============= START OF LOAD BALANCING ============== 91342.1 LDB: ============== END OF LOAD BALANCING =============== 91342.1 LDB: =============== DONE WITH MIGRATION ================ 91342.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91342.5 LDB: Largest compute 3084 load 0.042445 is 12.9% of average load 0.329718 LDB: Average compute 0.011260 is 3.4% of average load 0.329718 LDB: TIME 91342.5 LOAD: AVG 0.329718 MAX 0.354683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91342.5 LOAD: AVG 0.329718 MAX 0.354683 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91342.5 LOAD: AVG 0.329718 MAX 0.347452 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91342.5 LDB: =============== DONE WITH MIGRATION ================ 91342.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48539000 600.123 94.9784 205.385 94.9784 58.1058 -182.155 205.385 -182.155 -308.661 GPRESSURE: 48539000 555.677 -40.4775 104.001 -125.152 57.6281 -204.56 260.302 -60.0215 -237.86 PRESSAVG: 48539000 68.41 14.3913 5.68842 14.3913 4.86508 23.329 5.68842 23.329 20.5463 GPRESSAVG: 48539000 68.9353 13.8398 5.37836 12.8587 7.35451 21.7546 4.7137 23.8674 20.412 TIMING: 48539000 CPU: 91344.3, 0.00931603/step Wall: 91344.3, 0.00931603/step, 3.78075 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48539000 1901.3801 10539.6552 7002.3776 95.8422 -81271.4359 600.1927 0.0000 0.0000 24218.9261 -36913.0619 307.7773 -61131.9880 -36733.5507 310.1919 116.5229 125.1484 349892.3228 31.2738 32.2339 PRESSURE: 48539500 646.931 153.075 -158.114 153.075 -338.412 -167.335 -158.114 -167.335 143.341 GPRESSURE: 48539500 472.681 466.864 -110.238 152.538 -171.556 -172.36 -166.09 -186.856 210.172 PRESSAVG: 48539500 19.683 -16.3345 9.36091 -16.3345 -40.0805 45.2199 9.36091 45.2199 -17.3357 GPRESSAVG: 48539500 19.9806 -15.2912 11.2262 -17.2328 -41.9159 45.6121 7.54926 46.4242 -16.2544 TIMING: 48539500 CPU: 91348.9, 0.00925912/step Wall: 91348.9, 0.00925912/step, 3.75637 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48539500 1931.7806 10415.5429 6946.8085 93.6621 -81254.0943 621.5436 0.0000 0.0000 24481.1551 -36763.6016 311.1097 -61244.7567 -36581.5721 310.9064 150.6199 170.4322 349980.8588 -12.5777 -12.7299 WRITING COORDINATES TO DCD FILE AT STEP 48540000 WRITING COORDINATES TO RESTART FILE AT STEP 48540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48540000 260.694 -165.089 -77.8407 -165.089 -377.68 102.603 -77.8407 102.603 1.41311 GPRESSURE: 48540000 251.955 -106.384 140.425 -174.576 -305.639 88.7068 185.059 -127.115 -29.2874 PRESSAVG: 48540000 28.8798 -41.0097 9.40527 -41.0097 -19.8848 38.8762 9.40527 38.8762 -1.42371 GPRESSAVG: 48540000 29.3512 -39.1437 8.76757 -39.5177 -19.6302 38.7687 12.2721 38.3643 -2.1061 TIMING: 48540000 CPU: 91353.5, 0.00925741/step Wall: 91353.5, 0.00925741/step, 3.75439 hours remaining, 3950.980469 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: 48540000 1933.9966 10320.8588 6944.8630 107.6430 -81315.9971 677.6547 0.0000 0.0000 24484.3572 -36846.6238 311.1504 -61330.9810 -36672.2599 311.0134 -38.5241 -27.6571 349808.1851 2.5237 2.5383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48540000 LDB: ============= START OF LOAD BALANCING ============== 91356.9 LDB: ============== END OF LOAD BALANCING =============== 91356.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91356.9 LDB: ============= START OF LOAD BALANCING ============== 91357.3 LDB: Largest compute 1084 load 0.045298 is 13.8% of average load 0.328814 LDB: Average compute 0.011230 is 3.4% of average load 0.328814 LDB: TIME 91357.3 LOAD: AVG 0.328814 MAX 0.353071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91357.3 LOAD: AVG 0.328814 MAX 0.353071 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91357.3 LOAD: AVG 0.328814 MAX 0.346082 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91357.3 LDB: =============== DONE WITH MIGRATION ================ 91357.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48540500 -4.63304 -49.0615 625.333 -49.0615 277.012 -284.056 625.333 -284.056 -66.6138 GPRESSURE: 48540500 -3.69097 -203.819 452.232 169.778 289.79 -310.123 455.977 -268.472 -3.71076 PRESSAVG: 48540500 17.2973 24.6043 10.153 24.6043 -49.0089 38.3265 10.153 38.3265 -2.91593 GPRESSAVG: 48540500 16.4626 23.5087 10.1875 25.6823 -49.8335 38.7168 7.12004 37.3115 -2.94995 TIMING: 48540500 CPU: 91358.2, 0.00927708/step Wall: 91358.2, 0.00927708/step, 3.76108 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48540500 1937.9204 10332.5917 6887.3932 89.0763 -81622.5081 701.0135 0.0000 0.0000 24461.6789 -37212.8341 310.8622 -61674.5130 -37028.0481 311.1891 68.5883 94.1293 348658.5710 -11.5425 -12.1070 PRESSURE: 48541000 -182.361 62.1162 544.946 62.1162 120.376 197.755 544.946 197.755 -330.999 GPRESSURE: 48541000 -19.6232 52.3886 356.166 132.975 45.8479 194.187 498.017 136.992 -268.59 PRESSAVG: 48541000 15.2662 -15.5765 35.0482 -15.5765 -52.4465 -50.0011 35.0482 -50.0011 -15.5493 GPRESSAVG: 48541000 14.6229 -15.7524 36.3367 -16.0041 -51.5662 -50.0064 36.7179 -52.0829 -16.762 TIMING: 48541000 CPU: 91362.8, 0.00925642/step Wall: 91362.8, 0.00925642/step, 3.75142 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48541000 1917.6124 10493.8900 6950.0456 83.8884 -81676.4730 739.7625 0.0000 0.0000 24336.5290 -37154.7451 309.2718 -61491.2741 -36988.4587 309.6695 -130.9949 -80.7884 350135.1786 -17.5765 -17.9018 PRESSURE: 48541500 -337.972 66.141 216.881 66.141 -433.79 66.4976 216.881 66.4976 192.261 GPRESSURE: 48541500 -322.398 -14.3666 120.819 88.2746 -368.512 7.1795 261.495 239.835 208.841 PRESSAVG: 48541500 47.3125 -14.795 -14.397 -14.795 -45.7199 -6.16152 -14.397 -6.16152 -30.2848 GPRESSAVG: 48541500 46.9266 -14.9512 -14.4194 -10.2645 -44.7136 -5.44363 -14.5436 -5.35042 -29.5409 TIMING: 48541500 CPU: 91367.4, 0.00924545/step Wall: 91367.4, 0.00924545/step, 3.74569 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48541500 1923.4492 10609.4379 6940.4903 93.9608 -81539.6720 513.1158 0.0000 0.0000 24267.2165 -37192.0016 308.3909 -61459.2181 -37021.1588 309.2620 -193.1670 -160.6897 349602.6542 -9.5641 -9.1093 LDB: ============= START OF LOAD BALANCING ============== 91371.7 LDB: ============== END OF LOAD BALANCING =============== 91371.7 LDB: =============== DONE WITH MIGRATION ================ 91371.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91372.1 LDB: Largest compute 798 load 0.044926 is 13.6% of average load 0.330114 LDB: Average compute 0.011245 is 3.4% of average load 0.330114 LDB: TIME 91372.1 LOAD: AVG 0.330114 MAX 0.356256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91372.1 LOAD: AVG 0.330114 MAX 0.356256 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91372.1 LOAD: AVG 0.330114 MAX 0.347626 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91372.1 LDB: =============== DONE WITH MIGRATION ================ 91372.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48542000 30.0764 -67.3396 -7.23874 -67.3396 375.194 -16.9917 -7.23874 -16.9917 285.878 GPRESSURE: 48542000 87.4567 -125.018 187.708 93.9386 432.709 20.1431 -182.381 1.72989 222.569 PRESSAVG: 48542000 53.6903 16.6858 -8.84978 16.6858 -11.3849 3.65554 -8.84978 3.65554 17.8326 GPRESSAVG: 48542000 53.6891 17.0524 -8.55209 16.6466 -10.421 2.14676 -10.0176 2.88502 16.2624 TIMING: 48542000 CPU: 91372.1, 0.00926103/step Wall: 91372.1, 0.00926103/step, 3.75072 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48542000 1948.7781 10459.7151 6943.9257 98.0051 -81687.3917 731.5301 0.0000 0.0000 24327.7245 -37177.7131 309.1599 -61505.4376 -36997.6493 310.5025 230.3830 247.5781 348535.1624 20.0460 19.8435 PRESSURE: 48542500 268.546 307.959 -184.802 307.959 1.86744 -269.368 -184.802 -269.368 -282.69 GPRESSURE: 48542500 416.666 299.419 -333.426 151.828 14.2685 -301.808 -145.173 -297.812 -350.431 PRESSAVG: 48542500 -0.0327185 -35.6518 -39.2244 -35.6518 2.33467 26.081 -39.2244 26.081 -16.5326 GPRESSAVG: 48542500 1.49554 -33.5651 -40.1835 -36.6096 0.930442 25.7848 -38.3381 27.2653 -16.4501 TIMING: 48542500 CPU: 91376.7, 0.00926197/step Wall: 91376.7, 0.00926197/step, 3.74981 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48542500 1959.3216 10346.8727 6957.9892 100.9570 -81558.2626 689.5246 0.0000 0.0000 24324.7407 -37178.8569 309.1220 -61503.5976 -36994.6363 309.6037 -4.0924 26.8343 347841.7282 -4.7436 -4.6747 PRESSURE: 48543000 -658.125 31.5131 59.1281 31.5131 -597.751 -250.49 59.1281 -250.49 -407.203 GPRESSURE: 48543000 -561.887 -2.78373 -20.5479 153.495 -638.135 -74.4688 -200.917 -296.906 -366.511 PRESSAVG: 48543000 54.6386 -44.2019 -1.65834 -44.2019 -22.7958 -22.6663 -1.65834 -22.6663 -2.88095 GPRESSAVG: 48543000 54.5598 -44.9525 -1.33638 -43.2463 -23.2106 -22.563 0.222364 -23.7961 -2.09769 TIMING: 48543000 CPU: 91381.3, 0.00924332/step Wall: 91381.3, 0.00924332/step, 3.74098 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48543000 1895.9916 10456.7445 6941.6250 89.2482 -81320.2541 485.5813 0.0000 0.0000 24492.2718 -36958.7916 311.2510 -61451.0635 -36774.2247 310.1591 -554.3596 -522.1778 351300.5888 9.6540 9.7505 LDB: ============= START OF LOAD BALANCING ============== 91386.5 LDB: ============== END OF LOAD BALANCING =============== 91386.5 LDB: =============== DONE WITH MIGRATION ================ 91386.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91386.9 LDB: Largest compute 454 load 0.043987 is 13.4% of average load 0.328349 LDB: Average compute 0.011197 is 3.4% of average load 0.328349 LDB: TIME 91386.9 LOAD: AVG 0.328349 MAX 0.356103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91386.9 LOAD: AVG 0.328349 MAX 0.356103 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91386.9 LOAD: AVG 0.328349 MAX 0.345737 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91386.9 LDB: =============== DONE WITH MIGRATION ================ 91386.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48543500 309.483 302.751 390.887 302.751 -18.4305 -72.2578 390.887 -72.2578 248.204 GPRESSURE: 48543500 355.126 234.514 343.835 322.216 94.1639 110.9 350.717 -17.4673 202.911 PRESSAVG: 48543500 11.2732 -41.9444 25.6942 -41.9444 -2.53831 -15.6287 25.6942 -15.6287 -0.222062 GPRESSAVG: 48543500 10.2654 -42.4619 24.2495 -41.8751 -3.64752 -14.8606 22.8355 -16.0728 0.819552 TIMING: 48543500 CPU: 91385.9, 0.00921767/step Wall: 91385.9, 0.00921767/step, 3.72931 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48543500 1874.6430 10388.9124 6924.6307 90.6390 -81347.3344 617.5437 0.0000 0.0000 24452.4468 -36998.5189 310.7449 -61450.9656 -36818.3035 310.3775 179.7522 217.4004 348719.8590 2.8376 2.4791 PRESSURE: 48544000 -472.627 252.721 40.8679 252.721 -470.311 127.704 40.8679 127.704 -257.878 GPRESSURE: 48544000 -509.18 470.256 82.6422 427.226 -385.9 83.3708 97.6852 74.9173 -234.07 PRESSAVG: 48544000 -7.98534 34.5036 30.6423 34.5036 -8.3647 -82.2543 30.6423 -82.2543 2.55989 GPRESSAVG: 48544000 -8.98038 37.5029 29.9748 32.4176 -9.17231 -81.4148 30.6076 -83.1785 3.09694 TIMING: 48544000 CPU: 91390.5, 0.00923767/step Wall: 91390.5, 0.00923767/step, 3.73612 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48544000 1941.7998 10685.1343 6914.8615 84.9628 -81150.4644 359.3504 0.0000 0.0000 24197.8169 -36966.5387 307.5090 -61164.3556 -36794.1016 310.2030 -400.2719 -376.3836 349618.0459 -4.5967 -5.0186 PRESSURE: 48544500 -158.899 21.187 -223.559 21.187 -280.303 -1.53121 -223.559 -1.53121 -101.239 GPRESSURE: 48544500 -66.8384 66.1157 -313.466 -84.7939 -305.024 -118.793 -218.954 28.3723 -157.91 PRESSAVG: 48544500 -37.8142 34.4327 -31.4331 34.4327 20.0584 -19.9654 -31.4331 -19.9654 24.0567 GPRESSAVG: 48544500 -38.4863 34.2238 -32.3438 33.1667 19.0927 -21.5823 -31.6856 -19.1116 22.8007 TIMING: 48544500 CPU: 91395.2, 0.00925188/step Wall: 91395.2, 0.00925188/step, 3.74058 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48544500 1857.0385 10541.1200 6882.3105 84.1730 -81456.7163 734.0247 0.0000 0.0000 24288.5181 -37069.5315 308.6616 -61358.0496 -36886.3876 310.4838 -180.1473 -176.5907 350511.0967 2.1003 1.1357 LDB: ============= START OF LOAD BALANCING ============== 91401.3 LDB: ============== END OF LOAD BALANCING =============== 91401.3 LDB: =============== DONE WITH MIGRATION ================ 91401.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91401.7 LDB: Largest compute 1084 load 0.043532 is 13.2% of average load 0.328558 LDB: Average compute 0.011228 is 3.4% of average load 0.328558 LDB: TIME 91401.7 LOAD: AVG 0.328558 MAX 0.354592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91401.7 LOAD: AVG 0.328558 MAX 0.354592 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91401.7 LOAD: AVG 0.328558 MAX 0.346056 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91401.7 LDB: =============== DONE WITH MIGRATION ================ 91401.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48545000 -490.168 -52.439 -214.086 -52.439 -304.014 -29.6686 -214.086 -29.6686 -257.324 GPRESSURE: 48545000 -482.314 -218.392 -343.819 -5.63201 -240.87 10.0644 -241.711 21.949 -260.059 PRESSAVG: 48545000 56.5449 44.0414 -15.6983 44.0414 -62.0401 51.3046 -15.6983 51.3046 -15.7962 GPRESSAVG: 48545000 57.1425 40.6099 -14.4852 46.3585 -63.4068 53.0761 -16.6853 49.96 -15.2948 TIMING: 48545000 CPU: 91399.8, 0.00928194/step Wall: 91399.8, 0.00928194/step, 3.75145 hours remaining, 3950.980469 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: 48545000 1906.8032 10484.6031 6962.4778 82.7888 -81492.0816 575.1554 0.0000 0.0000 24105.1918 -37375.0616 306.3319 -61480.2533 -37192.2621 308.6473 -350.5023 -327.7476 350594.1070 -7.0971 -7.1864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48545000 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: 48545500 548.142 2.16553 42.8834 2.16553 241.381 248.973 42.8834 248.973 225.112 GPRESSURE: 48545500 494.876 -191.477 -120.519 157.198 264.657 345.519 49.2326 103.149 310.526 PRESSAVG: 48545500 8.86817 9.61545 26.0144 9.61545 -36.0129 -2.83304 26.0144 -2.83304 4.28109 GPRESSAVG: 48545500 6.68295 10.5068 27.1867 10.8881 -34.5508 -3.54781 27.5618 -0.50897 4.82139 TIMING: 48545500 CPU: 91404.5, 0.00932621/step Wall: 91404.5, 0.00932621/step, 3.76805 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48545500 1923.6807 10457.6929 6893.0428 86.1270 -81994.7398 814.2656 0.0000 0.0000 24544.2318 -37275.6989 311.9113 -61819.9307 -37103.4413 308.7405 338.2117 356.6860 348459.8542 -7.6212 -7.6822 PRESSURE: 48546000 364.667 258.935 -99.0349 258.935 658.482 -33.8137 -99.0349 -33.8137 139.106 GPRESSURE: 48546000 437.496 255.769 -177.583 433.172 619.58 109.525 -171.446 -35.8826 172.845 PRESSAVG: 48546000 5.68611 -5.74052 79.7556 -5.74052 35.3005 -12.7279 79.7556 -12.7279 23.847 GPRESSAVG: 48546000 7.12284 -4.95275 79.5552 -8.61993 33.7711 -8.78102 77.9914 -14.5306 25.4949 TIMING: 48546000 CPU: 91409.1, 0.00933312/step Wall: 91409.1, 0.00933312/step, 3.76954 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48546000 1918.3053 10444.8982 6887.0381 95.5064 -81624.6667 757.5952 0.0000 0.0000 24454.1111 -37067.2123 310.7660 -61521.3235 -36889.3278 309.5117 387.4184 409.9734 349470.7599 21.6112 22.1296 PRESSURE: 48546500 -8.89922 16.985 228.265 16.985 409.087 176.339 228.265 176.339 335.497 GPRESSURE: 48546500 47.4761 187.146 269.271 -36.6457 466.445 150.571 268.711 122.259 238.395 PRESSAVG: 48546500 75.6018 57.656 37.4975 57.656 8.4327 -4.64216 37.4975 -4.64216 -21.5287 GPRESSAVG: 48546500 73.9564 58.8152 37.4492 57.2028 10.2636 -3.92983 39.2754 -5.74476 -21.008 TIMING: 48546500 CPU: 91413.8, 0.00935449/step Wall: 91413.8, 0.00935449/step, 3.77687 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48546500 1892.5314 10395.8150 6920.7323 90.0917 -81610.3176 773.5360 0.0000 0.0000 24513.9770 -37023.6342 311.5268 -61537.6111 -36837.6806 310.4114 245.2282 250.7720 349372.8745 20.8353 21.0707 LDB: ============= START OF LOAD BALANCING ============== 91416.3 LDB: ============== END OF LOAD BALANCING =============== 91416.3 LDB: =============== DONE WITH MIGRATION ================ 91416.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91416.7 LDB: Largest compute 732 load 0.044244 is 13.5% of average load 0.327703 LDB: Average compute 0.011228 is 3.4% of average load 0.327703 LDB: TIME 91416.7 LOAD: AVG 0.327703 MAX 0.357555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91416.7 LOAD: AVG 0.327703 MAX 0.357555 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91416.7 LOAD: AVG 0.327703 MAX 0.345192 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91416.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91416.7 PRESSURE: 48547000 30.7483 240.6 225.65 240.6 146.211 231.374 225.65 231.374 532.319 GPRESSURE: 48547000 128.793 161.584 282.24 116.494 182.471 321.882 452.671 97.0063 458.914 PRESSAVG: 48547000 -31.7918 4.33356 39.8128 4.33356 -9.67345 19.7532 39.8128 19.7532 -1.78367 GPRESSAVG: 48547000 -29.9591 5.33798 38.5368 4.52068 -6.77025 18.252 42.3663 23.2532 -3.95775 TIMING: 48547000 CPU: 91418.5, 0.00927233/step Wall: 91418.5, 0.00927233/step, 3.74241 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48547000 1913.8577 10451.8440 6988.1304 80.8247 -81532.6518 696.8275 0.0000 0.0000 24326.2807 -37074.8868 309.1415 -61401.1674 -36897.5080 310.3647 236.4262 256.7257 350376.9680 -14.4163 -13.5624 PRESSURE: 48547500 -422.082 41.2985 -75.2692 41.2985 153.017 -140.728 -75.2692 -140.728 278.15 GPRESSURE: 48547500 -247.311 19.231 93.5472 58.447 145.99 -192.644 8.93101 -152.979 180.886 PRESSAVG: 48547500 20.0985 -34.4768 62.8332 -34.4768 60.9347 -3.69012 62.8332 -3.69012 20.8676 GPRESSAVG: 48547500 19.9298 -35.7587 63.5187 -33.3251 59.1814 -3.02895 63.9226 -2.55093 20.9938 TIMING: 48547500 CPU: 91423.1, 0.0092115/step Wall: 91423.1, 0.0092115/step, 3.71659 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48547500 1871.7590 10523.3417 6902.4453 87.0830 -81550.3829 643.0089 0.0000 0.0000 24468.5711 -37054.1739 310.9498 -61522.7450 -36875.7388 310.2785 3.0283 26.5214 349467.2805 33.9669 33.3683 PRESSURE: 48548000 -65.976 -227.905 198.623 -227.905 147.526 190.621 198.623 190.621 528.722 GPRESSURE: 48548000 -20.7849 -83.6694 275.834 -220.491 236.559 266.477 195.845 150.462 418.039 PRESSAVG: 48548000 22.784 -16.7963 5.49225 -16.7963 38.6731 50.6281 5.49225 50.6281 8.90256 GPRESSAVG: 48548000 20.7421 -14.5886 5.39483 -16.5349 40.2412 51.06 6.08104 50.4125 10.3766 TIMING: 48548000 CPU: 91427.7, 0.0092738/step Wall: 91427.7, 0.0092738/step, 3.74043 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48548000 1848.6482 10578.3847 6907.0918 85.5658 -81266.8553 630.2783 0.0000 0.0000 24126.1525 -37090.7340 306.5983 -61216.8865 -36922.1046 310.1327 203.4240 211.2710 350265.9699 23.4532 23.7866 LDB: ============= START OF LOAD BALANCING ============== 91431.1 LDB: ============== END OF LOAD BALANCING =============== 91431.1 LDB: =============== DONE WITH MIGRATION ================ 91431.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91431.5 LDB: Largest compute 3084 load 0.045774 is 14.0% of average load 0.327979 LDB: Average compute 0.011192 is 3.4% of average load 0.327979 LDB: TIME 91431.5 LOAD: AVG 0.327979 MAX 0.354243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91431.5 LOAD: AVG 0.327979 MAX 0.354243 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91431.5 LOAD: AVG 0.327979 MAX 0.345546 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91431.5 LDB: =============== DONE WITH MIGRATION ================ 91431.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48548500 792.528 247.724 55.138 247.724 524.608 -252.899 55.138 -252.899 297.093 GPRESSURE: 48548500 779.974 273.562 -218.883 204.687 565.46 -171.867 22.9094 -349.078 326.188 PRESSAVG: 48548500 37.174 24.9375 -26.5815 24.9375 -64.7389 -27.964 -26.5815 -27.964 5.21812 GPRESSAVG: 48548500 38.0061 25.1324 -27.433 24.1171 -63.5399 -27.4059 -27.0594 -28.0312 3.31667 TIMING: 48548500 CPU: 91432.3, 0.0092472/step Wall: 91432.3, 0.0092472/step, 3.72842 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48548500 1835.5049 10466.5428 6928.4249 84.2484 -81660.2613 685.9675 0.0000 0.0000 24281.4109 -37378.1619 308.5713 -61659.5728 -37199.3635 309.0262 538.0766 557.2074 350040.3402 -7.4489 -7.4057 PRESSURE: 48549000 -498.879 129.457 -36.2043 129.457 65.2524 -400.231 -36.2043 -400.231 -139.046 GPRESSURE: 48549000 -418.042 138.537 -139.279 -75.8737 44.659 -285.032 -149.503 -356.035 -142.197 PRESSAVG: 48549000 46.419 7.93702 30.9176 7.93702 -74.1905 -49.6208 30.9176 -49.6208 30.0561 GPRESSAVG: 48549000 47.3258 8.33963 30.5928 7.88464 -74.5002 -49.0782 32.8471 -48.6524 31.2799 TIMING: 48549000 CPU: 91437, 0.00932534/step Wall: 91437, 0.00932534/step, 3.75863 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48549000 1880.8314 10468.3284 6921.2853 89.1824 -81507.2790 568.9997 0.0000 0.0000 24327.1572 -37251.4945 309.1527 -61578.6517 -37078.9060 308.0357 -190.8911 -171.8602 349696.7545 0.7615 1.3685 PRESSURE: 48549500 -107.103 -267.699 265.787 -267.699 -202.976 170.48 265.787 170.48 15.6647 GPRESSURE: 48549500 -88.126 -34.3965 354.647 -425.857 -92.2022 122.817 129.083 -160.851 -26.8274 PRESSAVG: 48549500 30.2128 -40.1655 -20.5554 -40.1655 -75.1032 10.9272 -20.5554 10.9272 2.94266 GPRESSAVG: 48549500 31.4004 -40.0523 -21.1357 -39.5831 -75.9735 11.5394 -22.4816 7.53373 3.64639 TIMING: 48549500 CPU: 91441.6, 0.00927101/step Wall: 91441.6, 0.00927101/step, 3.73544 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48549500 1858.1772 10308.1469 6961.7271 84.0800 -81345.2775 414.4904 0.0000 0.0000 24168.0011 -37550.6548 307.1301 -61718.6559 -37370.7470 308.5631 -98.1382 -69.0519 348978.6248 -13.9826 -13.6422 LDB: ============= START OF LOAD BALANCING ============== 91445.9 LDB: ============== END OF LOAD BALANCING =============== 91445.9 LDB: =============== DONE WITH MIGRATION ================ 91445.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91446.3 LDB: Largest compute 732 load 0.044186 is 13.5% of average load 0.327742 LDB: Average compute 0.011223 is 3.4% of average load 0.327742 LDB: TIME 91446.3 LOAD: AVG 0.327742 MAX 0.359683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91446.3 LOAD: AVG 0.327742 MAX 0.359683 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91446.3 LOAD: AVG 0.327742 MAX 0.344542 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91446.3 LDB: =============== DONE WITH MIGRATION ================ 91446.3 Info: useSync: 1 useProxySync: 0 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 -619.3 -89.1083 197.275 -89.1083 -88.3781 221.509 197.275 221.509 47.3624 GPRESSURE: 48550000 -585.326 -64.8924 231.509 59.7653 -86.3614 305.531 112.839 298.661 78.4919 PRESSAVG: 48550000 9.62686 11.7066 -50.2864 11.7066 -38.0912 61.0873 -50.2864 61.0873 28.0194 GPRESSAVG: 48550000 9.90161 11.5749 -50.7345 13.1749 -38.5928 62.7794 -49.6336 63.1399 27.5849 TIMING: 48550000 CPU: 91446.3, 0.00927878/step Wall: 91446.3, 0.00927878/step, 3.73729 hours remaining, 3950.980469 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: 48550000 1882.2697 10432.7228 6920.3152 73.9909 -80967.1386 314.0882 0.0000 0.0000 24077.8439 -37265.9079 305.9844 -61343.7518 -37090.4165 308.2461 -220.1053 -197.7318 351852.7852 -0.1483 -0.3687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48550000 PRESSURE: 48550500 584.767 186.591 40.0756 186.591 -218.781 580.802 40.0756 580.802 -8.01889 GPRESSURE: 48550500 487.233 430.114 -40.7182 180.597 -267.28 470.66 136.037 541.499 180.226 PRESSAVG: 48550500 7.96986 10.4372 -54.9262 10.4372 -12.4367 27.987 -54.9262 27.987 8.91531 GPRESSAVG: 48550500 7.92721 11.0772 -54.1162 9.95217 -12.3668 27.4621 -55.3434 28.9185 10.6722 TIMING: 48550500 CPU: 91450.9, 0.00923944/step Wall: 91450.9, 0.00923944/step, 3.72016 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48550500 1882.3042 10414.6966 6888.8037 82.2168 -81752.1064 743.4936 0.0000 0.0000 24484.9376 -37255.6539 311.1578 -61740.5915 -37074.4746 308.7008 119.3222 133.3933 349094.4320 1.4828 2.0775 PRESSURE: 48551000 -162.613 155.696 47.4872 155.696 -345.966 -58.1832 47.4872 -58.1832 173.274 GPRESSURE: 48551000 -48.9632 136.907 -75.0566 290.869 -415.765 54.0912 -64.5097 26.4516 158.593 PRESSAVG: 48551000 66.1361 7.41423 -29.8834 7.41423 -55.2492 31.2685 -29.8834 31.2685 2.25297 GPRESSAVG: 48551000 66.3156 5.7906 -29.2974 8.13045 -56.2848 30.3548 -31.9582 31.413 2.87078 TIMING: 48551000 CPU: 91455.5, 0.00919654/step Wall: 91455.5, 0.00919654/step, 3.70161 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48551000 1941.1312 10366.0679 6885.9929 103.6840 -81520.5415 592.6386 0.0000 0.0000 24424.3310 -37206.6960 310.3876 -61631.0270 -37036.1555 308.9405 -111.7683 -102.0451 350603.0890 4.3800 4.3005 LDB: ============= START OF LOAD BALANCING ============== 91460.7 LDB: ============== END OF LOAD BALANCING =============== 91460.7 LDB: =============== DONE WITH MIGRATION ================ 91460.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91461.1 LDB: Largest compute 3084 load 0.044299 is 13.4% of average load 0.329454 LDB: Average compute 0.011214 is 3.4% of average load 0.329454 LDB: TIME 91461.1 LOAD: AVG 0.329454 MAX 0.351075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91461.1 LOAD: AVG 0.329454 MAX 0.351075 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91461.1 LOAD: AVG 0.329454 MAX 0.347361 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91461.1 LDB: =============== DONE WITH MIGRATION ================ 91461.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48551500 116.646 -462.768 -78.3138 -462.768 284.431 -190.961 -78.3138 -190.961 307.85 GPRESSURE: 48551500 181.64 -308.801 81.3344 -316.084 264.325 -34.5576 26.4236 -362.659 375.945 PRESSAVG: 48551500 -55.5808 -34.7693 -6.35225 -34.7693 19.9759 4.738 -6.35225 4.738 -7.67242 GPRESSAVG: 48551500 -55.5292 -33.7006 -6.9099 -34.4003 18.5039 5.68969 -5.32223 3.88086 -8.00071 TIMING: 48551500 CPU: 91460.1, 0.00920452/step Wall: 91460.1, 0.00920452/step, 3.70354 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48551500 1961.1925 10471.6953 6940.1577 74.9267 -81433.7569 706.2290 0.0000 0.0000 24144.2879 -37135.2678 306.8288 -61279.5558 -36970.5115 308.9616 236.3088 273.9698 350785.8852 -14.4258 -15.0087 PRESSURE: 48552000 844.004 -124.937 -318.502 -124.937 162.823 23.5399 -318.502 23.5399 406.516 GPRESSURE: 48552000 802.667 -227.65 -295.261 -89.7493 186.621 46.7719 -274.927 16.8015 518.194 PRESSAVG: 48552000 -0.548953 37.9524 -15.9579 37.9524 62.7913 45.4981 -15.9579 45.4981 -2.15304 GPRESSAVG: 48552000 0.760161 36.7949 -15.1718 40.7995 60.3943 45.0166 -19.7023 46.2058 -1.66538 TIMING: 48552000 CPU: 91464.7, 0.00923967/step Wall: 91464.7, 0.00923967/step, 3.7164 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48552000 1892.7246 10345.5395 6885.5899 98.2294 -81664.7137 623.5796 0.0000 0.0000 24697.8821 -37121.1685 313.8639 -61819.0506 -36929.2145 310.1769 471.1142 502.4938 349046.6939 20.0298 19.8297 PRESSURE: 48552500 286.169 -114.035 96.2396 -114.035 417.902 -203.353 96.2396 -203.353 333.998 GPRESSURE: 48552500 361.004 -82.7264 188.757 -221.448 491.609 -114.229 204.038 -95.1635 160.643 PRESSAVG: 48552500 26.521 9.97185 -13.1195 9.97185 -45.4075 36.5097 -13.1195 36.5097 -19.6389 GPRESSAVG: 48552500 26.79 8.74257 -12.1557 8.34821 -45.6073 35.3788 -11.7715 37.4614 -20.9646 TIMING: 48552500 CPU: 91469.3, 0.00926451/step Wall: 91469.3, 0.00926451/step, 3.7251 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48552500 1849.4198 10422.0926 6908.8550 85.5891 -81365.5296 642.3195 0.0000 0.0000 24403.6420 -37053.6116 310.1247 -61457.2535 -36877.1295 308.7398 346.0227 337.7520 350218.8568 -12.8418 -13.2606 LDB: ============= START OF LOAD BALANCING ============== 91475.5 LDB: ============== END OF LOAD BALANCING =============== 91475.5 LDB: =============== DONE WITH MIGRATION ================ 91475.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91475.9 LDB: Largest compute 3084 load 0.047265 is 14.4% of average load 0.328917 LDB: Average compute 0.011206 is 3.4% of average load 0.328917 LDB: TIME 91475.9 LOAD: AVG 0.328917 MAX 0.359791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91475.9 LOAD: AVG 0.328917 MAX 0.359791 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91475.9 LOAD: AVG 0.328917 MAX 0.346387 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91475.9 LDB: =============== DONE WITH MIGRATION ================ 91475.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48553000 173.253 -64.2702 471.032 -64.2702 -400.081 -7.89614 471.032 -7.89614 -156.631 GPRESSURE: 48553000 181.442 -113.13 517.469 -126.69 -386.569 -74.1121 279.959 62.7492 -107.781 PRESSAVG: 48553000 45.8926 -25.3553 -6.45632 -25.3553 -25.8336 -20.0998 -6.45632 -20.0998 -8.77411 GPRESSAVG: 48553000 45.3821 -25.9032 -6.30157 -22.8975 -26.4249 -18.361 -8.31065 -20.9132 -9.48729 TIMING: 48553000 CPU: 91474, 0.00930241/step Wall: 91474, 0.00930241/step, 3.73905 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48553000 1888.2243 10340.9990 6926.3299 80.8534 -81386.3637 568.7806 0.0000 0.0000 24386.4722 -37194.7042 309.9065 -61581.1764 -37015.7099 309.1675 -127.8197 -104.3029 350163.9198 3.7616 3.1566 PRESSURE: 48553500 -400.084 341.126 -240.533 341.126 -57.627 45.038 -240.533 45.038 95.3925 GPRESSURE: 48553500 -322.647 212.27 -369.036 272.306 -33.4069 77.0437 -295.176 -8.85652 -32.1945 PRESSAVG: 48553500 60.0604 -23.9758 37.6575 -23.9758 -77.39 -57.094 37.6575 -57.094 15.9052 GPRESSAVG: 48553500 59.7063 -22.9601 38.0528 -26.6625 -77.9204 -57.0635 37.8238 -57.1504 15.4859 TIMING: 48553500 CPU: 91478.6, 0.0091718/step Wall: 91478.6, 0.0091718/step, 3.68528 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48553500 1981.6252 10286.7756 6983.0373 83.5231 -81697.1278 767.5422 0.0000 0.0000 24415.8117 -37178.8127 310.2793 -61594.6244 -37005.4182 309.3913 -120.7728 -129.4162 349008.6938 -0.4748 -0.9094 PRESSURE: 48554000 -20.4543 133.684 10.6865 133.684 115.555 -174.514 10.6865 -174.514 -66.009 GPRESSURE: 48554000 -150.008 -62.9074 39.6936 108.655 213.38 -148.872 87.4732 -52.3731 -61.3536 PRESSAVG: 48554000 -31.1402 -5.76105 -32.2897 -5.76105 -42.5532 -66.9999 -32.2897 -66.9999 5.91598 GPRESSAVG: 48554000 -31.9215 -5.4383 -32.6453 -4.61497 -40.9617 -68.3437 -30.539 -66.6446 6.50839 TIMING: 48554000 CPU: 91483.2, 0.00924086/step Wall: 91483.2, 0.00924086/step, 3.71175 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48554000 1926.0245 10374.8544 6967.0583 91.8009 -81782.8641 734.7282 0.0000 0.0000 24438.8028 -37249.5950 310.5715 -61688.3978 -37067.6058 309.7738 9.6974 0.6728 350449.1318 -22.5925 -22.1250 PRESSURE: 48554500 148.557 142.423 -140.668 142.423 243.104 7.71718 -140.668 7.71718 206.325 GPRESSURE: 48554500 157.787 227.318 -51.5216 121.36 465.815 58.6835 -44.9362 -73.0127 38.08 PRESSAVG: 48554500 8.53887 27.0847 -17.4074 27.0847 42.1289 -59.8649 -17.4074 -59.8649 1.69654 GPRESSAVG: 48554500 10.6368 29.5534 -18.0079 26.3072 42.0298 -58.4682 -17.3141 -60.6074 1.43539 TIMING: 48554500 CPU: 91487.8, 0.00924372/step Wall: 91487.8, 0.00924372/step, 3.71161 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48554500 1887.1640 10469.6027 6972.2137 83.6191 -81558.0935 655.1945 0.0000 0.0000 24470.8942 -37019.4053 310.9793 -61490.2995 -36827.2410 310.4688 199.3286 220.5607 349470.0333 17.4548 18.0340 LDB: ============= START OF LOAD BALANCING ============== 91490.3 LDB: ============== END OF LOAD BALANCING =============== 91490.3 LDB: =============== DONE WITH MIGRATION ================ 91490.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91490.6 LDB: Largest compute 3083 load 0.043877 is 13.4% of average load 0.328648 LDB: Average compute 0.011232 is 3.4% of average load 0.328648 LDB: TIME 91490.6 LOAD: AVG 0.328648 MAX 0.348764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91490.6 LOAD: AVG 0.328648 MAX 0.348764 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91490.6 LOAD: AVG 0.328648 MAX 0.346462 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91490.6 LDB: =============== DONE WITH MIGRATION ================ 91490.6 Info: useSync: 1 useProxySync: 0 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 133.884 -498.215 -112.97 -498.215 185.401 -175.694 -112.97 -175.694 184.754 GPRESSURE: 48555000 316.006 -366.252 30.4164 -468.008 139.615 -167.862 -115.879 -189.786 99.8311 PRESSAVG: 48555000 -23.794 20.2259 -34.8934 20.2259 15.9713 19.1267 -34.8934 19.1267 12.5606 GPRESSAVG: 48555000 -26.207 19.0203 -34.968 18.665 16.6105 20.1453 -36.8629 17.5556 11.8712 TIMING: 48555000 CPU: 91492.4, 0.00926913/step Wall: 91492.4, 0.00926912/step, 3.72052 hours remaining, 3950.980469 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: 48555000 1908.5485 10444.2051 6950.1885 94.2829 -81503.3478 693.7647 0.0000 0.0000 24530.1061 -36882.2521 311.7318 -61412.3582 -36708.0184 310.5619 168.0133 185.1507 351415.5373 1.5793 0.7583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48555000 PRESSURE: 48555500 -315.204 54.0463 -175.516 54.0463 17.0742 -253.403 -175.516 -253.403 -226.818 GPRESSURE: 48555500 -166.423 32.1434 -260.336 148.966 -84.4081 -65.8565 -146.836 -232.76 -288.808 PRESSAVG: 48555500 -32.4426 -22.0847 -107.746 -22.0847 -37.9088 1.29167 -107.746 1.29167 6.30721 GPRESSAVG: 48555500 -31.2515 -21.8231 -107.835 -20.9126 -38.9187 1.75808 -105.335 3.70859 6.27117 TIMING: 48555500 CPU: 91497.1, 0.0092434/step Wall: 91497.1, 0.0092434/step, 3.70892 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48555500 1885.8881 10420.3937 6949.8416 83.7405 -81315.2640 567.3445 0.0000 0.0000 24194.2628 -37213.7929 307.4638 -61408.0557 -37046.1628 309.7214 -174.9826 -179.8797 351597.7483 -21.3481 -21.2997 PRESSURE: 48556000 -32.7637 -181.862 -72.1272 -181.862 404.043 -307.968 -72.1272 -307.968 68.5068 GPRESSURE: 48556000 -44.4813 -373.297 -168.705 -77.1869 495.21 -309.165 -51.2626 -97.0212 64.4076 PRESSAVG: 48556000 1.64291 -1.88686 -44.827 -1.88686 -43.2002 17.4988 -44.827 17.4988 25.3848 GPRESSAVG: 48556000 0.995431 -2.98878 -46.7082 -1.74164 -42.3448 18.6941 -45.7125 18.5944 24.5774 TIMING: 48556000 CPU: 91501.7, 0.00928991/step Wall: 91501.7, 0.00928991/step, 3.72628 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48556000 1923.9738 10557.6035 6957.4305 95.5392 -81672.9626 657.3216 0.0000 0.0000 24362.8622 -37118.2317 309.6064 -61481.0939 -36947.4326 309.6286 146.5953 171.7120 349395.5236 -5.3908 -5.5907 LDB: ============= START OF LOAD BALANCING ============== 91505.1 LDB: ============== END OF LOAD BALANCING =============== 91505.1 LDB: =============== DONE WITH MIGRATION ================ 91505.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91505.5 LDB: Largest compute 798 load 0.043157 is 13.1% of average load 0.328938 LDB: Average compute 0.011210 is 3.4% of average load 0.328938 LDB: TIME 91505.5 LOAD: AVG 0.328938 MAX 0.358078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91505.5 LOAD: AVG 0.328938 MAX 0.358078 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91505.5 LOAD: AVG 0.328938 MAX 0.346775 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91505.5 LDB: =============== DONE WITH MIGRATION ================ 91505.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48556500 -293.658 132.915 137.22 132.915 -80.4551 91.6973 137.22 91.6973 184.409 GPRESSURE: 48556500 -261.032 -1.44285 1.38304 137.721 -47.2096 33.0689 181.618 -13.9198 177.994 PRESSAVG: 48556500 38.6727 -10.348 2.5861 -10.348 1.44192 -77.9589 2.5861 -77.9589 18.7438 GPRESSAVG: 48556500 40.9041 -9.93133 6.40288 -11.4766 1.95685 -77.9918 0.470669 -78.966 19.7466 TIMING: 48556500 CPU: 91506.3, 0.00926868/step Wall: 91506.3, 0.00926868/step, 3.71648 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48556500 1857.8301 10570.3338 6912.1312 89.6811 -81565.3944 596.8144 0.0000 0.0000 24520.6452 -37017.9585 311.6115 -61538.6037 -36834.8319 310.4557 -63.2347 -43.4160 350386.6559 19.6195 20.8692 PRESSURE: 48557000 -185.775 -67.4257 -81.3841 -67.4257 -200.203 -7.37881 -81.3841 -7.3788 481.755 GPRESSURE: 48557000 -73.9396 60.4644 -304.45 132.907 -14.0393 58.4211 -34.294 -0.102347 279.879 PRESSAVG: 48557000 30.7112 -6.76552 -18.4711 -6.76552 -24.6 -42.7466 -18.4711 -42.7466 2.52847 GPRESSAVG: 48557000 32.1546 -5.36343 -20.8125 -4.90061 -24.784 -43.0397 -18.4268 -42.4479 2.91109 TIMING: 48557000 CPU: 91511, 0.00924407/step Wall: 91511, 0.00924407/step, 3.70533 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48557000 1922.2377 10373.7328 6951.2172 97.6600 -81964.1700 869.9740 0.0000 0.0000 24377.7456 -37371.6028 309.7956 -61749.3483 -37188.8947 310.0876 31.9256 63.9668 348912.1423 2.8799 3.4272 PRESSURE: 48557500 -181.47 19.6622 338.749 19.6622 -96.3694 -185.536 338.749 -185.536 -73.7298 GPRESSURE: 48557500 67.3529 -46.7523 342.464 129.346 -126.856 -370.351 418.851 5.87886 -199.098 PRESSAVG: 48557500 12.1587 29.9186 -24.9813 29.9186 -67.809 2.64823 -24.9813 2.64823 53.9265 GPRESSAVG: 48557500 12.8636 30.971 -23.1149 28.0531 -67.7605 2.0958 -23.7647 4.04706 52.9321 TIMING: 48557500 CPU: 91515.6, 0.00923952/step Wall: 91515.6, 0.00923952/step, 3.70223 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48557500 1948.7652 10500.2638 6930.3469 102.7660 -81415.3531 509.9808 0.0000 0.0000 24304.0661 -37119.1644 308.8592 -61423.2305 -36940.0451 309.6091 -117.1898 -86.2001 350486.2043 -0.5746 -0.6550 LDB: ============= START OF LOAD BALANCING ============== 91519.9 LDB: ============== END OF LOAD BALANCING =============== 91519.9 LDB: =============== DONE WITH MIGRATION ================ 91519.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91520.3 LDB: Largest compute 454 load 0.043048 is 13.1% of average load 0.328259 LDB: Average compute 0.011230 is 3.4% of average load 0.328259 LDB: TIME 91520.3 LOAD: AVG 0.328259 MAX 0.353821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91520.3 LOAD: AVG 0.328259 MAX 0.353821 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91520.3 LOAD: AVG 0.328259 MAX 0.345958 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91520.3 LDB: =============== DONE WITH MIGRATION ================ 91520.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48558000 287.85 -126.97 10.5078 -126.97 -89.1612 -184.098 10.5078 -184.098 61.7851 GPRESSURE: 48558000 232.693 -50.2492 47.969 38.0125 5.49158 -303.31 235.052 -294.477 49.3003 PRESSAVG: 48558000 9.44252 -18.591 -15.7107 -18.591 -36.1486 -43.2038 -15.7107 -43.2038 -30.295 GPRESSAVG: 48558000 8.26982 -19.0947 -14.7784 -19.9039 -37.5858 -45.3476 -16.7533 -44.1302 -28.7985 TIMING: 48558000 CPU: 91520.2, 0.00926914/step Wall: 91520.2, 0.00926914/step, 3.71281 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48558000 1911.3923 10391.8269 6965.3733 86.7219 -81807.6746 683.8438 0.0000 0.0000 24256.5209 -37511.9955 308.2550 -61768.5164 -37334.4478 309.9610 86.8247 95.8283 350063.5313 -19.0004 -19.3715 PRESSURE: 48558500 427.174 96.2056 -39.0965 96.2056 408.579 -37.4344 -39.0965 -37.4344 29.1823 GPRESSURE: 48558500 326.077 -122.635 -161.131 124.339 503.503 15.6656 44.2049 -132.77 42.8274 PRESSAVG: 48558500 17.0898 7.34251 -10.2858 7.34251 -10.4659 -23.4373 -10.2858 -23.4373 10.4246 GPRESSAVG: 48558500 16.9128 7.5203 -9.74853 7.77883 -9.97444 -24.4243 -12.0534 -24.321 9.57372 TIMING: 48558500 CPU: 91524.8, 0.00921203/step Wall: 91524.8, 0.00921203/step, 3.68865 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48558500 1896.0306 10436.8808 6906.3147 78.5721 -81525.6961 717.7381 0.0000 0.0000 24539.8356 -36950.3244 311.8554 -61490.1600 -36776.0497 309.9610 288.3116 290.8022 348921.0313 5.6828 5.5040 PRESSURE: 48559000 -66.2943 312.145 91.6119 312.145 166.985 410.058 91.6119 410.058 307.36 GPRESSURE: 48559000 -151.893 227.161 1.90385 315.385 306.511 311.289 55.3879 457.053 303.21 PRESSAVG: 48559000 11.471 -20.0961 22.849 -20.0961 -28.3292 -14.1914 22.849 -14.1914 -17.086 GPRESSAVG: 48559000 11.8287 -19.1159 22.7929 -19.8107 -27.9406 -13.6311 20.7681 -14.108 -16.9912 TIMING: 48559000 CPU: 91529.4, 0.00920039/step Wall: 91529.4, 0.00920039/step, 3.68271 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48559000 1880.4984 10522.5724 6901.3444 95.6035 -81646.8079 799.1995 0.0000 0.0000 24434.5799 -37013.0098 310.5178 -61447.5897 -36833.6467 310.9534 136.0170 152.6090 349425.0335 -11.3147 -11.0343 LDB: ============= START OF LOAD BALANCING ============== 91534.7 LDB: ============== END OF LOAD BALANCING =============== 91534.7 LDB: =============== DONE WITH MIGRATION ================ 91534.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91535 LDB: Largest compute 3083 load 0.044335 is 13.5% of average load 0.329240 LDB: Average compute 0.011231 is 3.4% of average load 0.329240 LDB: TIME 91535 LOAD: AVG 0.32924 MAX 0.356093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91535 LOAD: AVG 0.32924 MAX 0.356093 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91535 LOAD: AVG 0.32924 MAX 0.346578 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91535 LDB: =============== DONE WITH MIGRATION ================ 91535 Info: useSync: 1 useProxySync: 0 PRESSURE: 48559500 -138.32 326.772 45.3576 326.772 329.216 133.875 45.3576 133.875 131.188 GPRESSURE: 48559500 -34.9385 263.487 46.7575 318.555 370.016 152.088 -140.222 61.2292 37.0706 PRESSAVG: 48559500 -68.8863 -32.9742 -1.32313 -32.9742 53.6604 39.2438 -1.32313 39.2438 -7.84419 GPRESSAVG: 48559500 -67.6136 -34.9372 -1.50597 -34.5127 51.853 37.5186 -0.449736 38.796 -8.16526 TIMING: 48559500 CPU: 91534, 0.00923967/step Wall: 91534, 0.00923967/step, 3.69715 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48559500 1936.2976 10421.5411 6959.9287 80.6078 -81669.6434 844.7835 0.0000 0.0000 24193.9629 -37232.5218 307.4600 -61426.4847 -37052.7671 310.1525 107.3611 124.0495 350257.6572 -7.6900 -7.9753 PRESSURE: 48560000 -167.469 187.342 47.916 187.342 -33.7221 -362.611 47.916 -362.611 635.155 GPRESSURE: 48560000 -12.2897 142.839 -79.7434 346.768 -74.1662 -295.73 -20.8371 -211.283 530.738 PRESSAVG: 48560000 6.45852 -20.7517 -8.20734 -20.7517 29.6258 2.46119 -8.20734 2.46119 -12.4187 GPRESSAVG: 48560000 7.00814 -18.645 -7.41548 -21.7277 29.7276 3.95185 -8.68384 1.04453 -10.6933 TIMING: 48560000 CPU: 91538.7, 0.00922143/step Wall: 91538.7, 0.00922143/step, 3.68857 hours remaining, 3950.980469 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: 48560000 1898.1004 10474.4321 6918.1451 78.5556 -81805.5133 874.8585 0.0000 0.0000 24466.9400 -37094.4816 310.9291 -61561.4216 -36919.6537 310.1846 144.6544 148.0942 350698.8738 7.8885 8.6808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48560000 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: 48560500 -56.4677 480.058 50.4799 480.058 -410.068 87.5081 50.4799 87.5081 25.193 GPRESSURE: 48560500 87.1791 394.606 -60.3258 275.507 -411.509 7.56533 34.5009 129.31 -22.3236 PRESSAVG: 48560500 27.4263 -5.17693 51.2308 -5.17693 -40.0786 36.962 51.2308 36.962 -30.6485 GPRESSAVG: 48560500 28.7786 -5.62125 51.2995 -4.37624 -40.4766 37.416 48.6804 37.3513 -30.5559 TIMING: 48560500 CPU: 91543.3, 0.00921276/step Wall: 91543.3, 0.00921276/step, 3.68382 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48560500 1900.2219 10309.7238 6827.0930 71.6984 -81589.0364 840.8639 0.0000 0.0000 24366.2180 -37273.2175 309.6491 -61639.4354 -37102.1236 309.2783 -147.1144 -115.5512 352098.3543 -14.4336 -14.0847 LDB: ============= START OF LOAD BALANCING ============== 91549.4 LDB: ============== END OF LOAD BALANCING =============== 91549.4 LDB: =============== DONE WITH MIGRATION ================ 91549.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91549.8 LDB: Largest compute 798 load 0.046410 is 14.1% of average load 0.328294 LDB: Average compute 0.011209 is 3.4% of average load 0.328294 LDB: TIME 91549.8 LOAD: AVG 0.328294 MAX 0.351523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91549.8 LOAD: AVG 0.328294 MAX 0.351523 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91549.8 LOAD: AVG 0.328294 MAX 0.346148 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91549.8 LDB: =============== DONE WITH MIGRATION ================ 91549.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48561000 -26.6711 -193.543 -252.947 -193.543 -780.341 245.161 -252.947 245.161 -552.463 GPRESSURE: 48561000 150.563 -169.041 -325.838 -91.4985 -974.044 303.988 -63.9805 269.337 -562.855 PRESSAVG: 48561000 41.6047 -41.8515 45.8731 -41.8515 -101.233 26.1672 45.8731 26.1672 -6.19412 GPRESSAVG: 48561000 41.6177 -45.0907 44.4735 -41.3842 -101.746 26.1659 45.8615 26.5222 -5.78193 TIMING: 48561000 CPU: 91547.9, 0.00924419/step Wall: 91547.9, 0.00924419/step, 3.69511 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48561000 1887.6950 10510.7272 6936.9194 86.9095 -81550.9726 711.3611 0.0000 0.0000 24369.4323 -37047.9280 309.6899 -61417.3603 -36873.7275 308.7156 -453.1583 -462.1122 351375.2887 -21.9408 -21.9699 PRESSURE: 48561500 -216.829 -113.445 -115.031 -113.445 -163.844 181.417 -115.031 181.417 -444.028 GPRESSURE: 48561500 -128.352 -41.4894 -156.87 -88.5919 -263.437 222.972 126.845 181.124 -313.411 PRESSAVG: 48561500 82.6173 49.9574 -27.6617 49.9574 -27.0696 28.2755 -27.6617 28.2755 4.01507 GPRESSAVG: 48561500 80.9395 50.9486 -26.0336 48.6784 -26.439 27.9168 -27.1744 29.6128 3.62571 TIMING: 48561500 CPU: 91552.5, 0.00918839/step Wall: 91552.5, 0.00918839/step, 3.67153 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48561500 1930.0296 10594.2046 6866.6116 79.3316 -81662.6033 704.8151 0.0000 0.0000 24200.7753 -37286.8355 307.5466 -61487.6108 -37110.2136 310.2053 -274.9004 -235.0670 351377.9344 19.8542 19.3754 PRESSURE: 48562000 -101.755 -238.086 -583.372 -238.086 -897.264 -351.385 -583.372 -351.385 222.798 GPRESSURE: 48562000 -6.67882 -375.922 -472.898 -330.761 -745.961 -252.385 -303.364 -358.888 132.158 PRESSAVG: 48562000 37.5073 11.0126 -30.8558 11.0126 -53.7761 15.0798 -30.8558 15.0798 16.5712 GPRESSAVG: 48562000 38.3418 10.2743 -31.7231 10.1578 -54.8522 15.2679 -31.221 12.552 17.0991 TIMING: 48562000 CPU: 91557.1, 0.00922369/step Wall: 91557.1, 0.00922369/step, 3.68435 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48562000 1857.8883 10529.1460 6944.9811 86.5495 -81425.6953 590.2835 0.0000 0.0000 24333.4007 -37083.4461 309.2320 -61416.8468 -36903.5266 309.9066 -258.7405 -206.8271 351424.3585 0.1008 0.1962 PRESSURE: 48562500 -112.728 187.047 -226.777 187.047 -618.65 130.504 -226.777 130.504 -458.721 GPRESSURE: 48562500 -160.028 100.662 -229.277 136.829 -433.019 56.1196 -192.354 189.545 -543.588 PRESSAVG: 48562500 88.8543 -22.8554 8.23906 -22.8554 -44.2108 4.05822 8.23906 4.05822 -21.2163 GPRESSAVG: 48562500 87.8083 -25.0999 8.94672 -21.7878 -44.5632 4.00175 7.87926 2.87235 -22.2755 TIMING: 48562500 CPU: 91561.7, 0.00917283/step Wall: 91561.7, 0.00917283/step, 3.66276 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48562500 1917.0242 10479.0569 6901.9841 94.6553 -81442.9217 663.8474 0.0000 0.0000 24220.8132 -37165.5406 307.8012 -61386.3538 -36984.0832 310.1145 -396.6994 -378.8781 351222.7664 7.8091 6.9898 LDB: ============= START OF LOAD BALANCING ============== 91564.1 LDB: ============== END OF LOAD BALANCING =============== 91564.1 LDB: =============== DONE WITH MIGRATION ================ 91564.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91564.5 LDB: Largest compute 3083 load 0.045270 is 13.8% of average load 0.328643 LDB: Average compute 0.011197 is 3.4% of average load 0.328643 LDB: TIME 91564.5 LOAD: AVG 0.328643 MAX 0.352276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91564.5 LOAD: AVG 0.328643 MAX 0.352276 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91564.5 LOAD: AVG 0.328643 MAX 0.344285 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91564.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91564.5 PRESSURE: 48563000 207.71 72.5157 356.634 72.5157 -288.41 28.3647 356.634 28.3647 -354.237 GPRESSURE: 48563000 389.459 100.426 182.304 -37.5181 -276.033 -1.95843 374.235 94.45 -541.742 PRESSAVG: 48563000 56.9808 9.83022 -2.3726 9.83022 -25.4133 -41.762 -2.3726 -41.762 -7.34331 GPRESSAVG: 48563000 58.0914 9.97425 -2.66133 9.92331 -25.567 -41.2608 -2.65837 -43.3134 -7.36962 TIMING: 48563000 CPU: 91566.3, 0.00919955/step Wall: 91566.3, 0.00919955/step, 3.67215 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48563000 1948.8968 10494.8669 6911.0758 100.8910 -81459.3336 577.7942 0.0000 0.0000 24406.6751 -37019.1338 310.1632 -61425.8089 -36831.9478 309.7984 -144.9791 -142.7718 349941.6241 8.0747 8.3850 PRESSURE: 48563500 519.55 -253.036 342.296 -253.036 -208.345 191.648 342.296 191.648 125.49 GPRESSURE: 48563500 578.134 -335.596 326.094 -222.858 -151.324 118.595 94.7677 193.281 50.4534 PRESSAVG: 48563500 36.8597 -12.5972 58.8426 -12.5972 -52.1277 -27.6071 58.8426 -27.6071 9.3085 GPRESSAVG: 48563500 36.1295 -14.0819 56.3546 -12.7821 -50.8587 -29.2151 57.9054 -25.5041 8.88544 TIMING: 48563500 CPU: 91570.9, 0.00917984/step Wall: 91570.9, 0.00917984/step, 3.66301 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48563500 1908.6912 10445.6532 6896.6508 93.8149 -81537.3078 863.6253 0.0000 0.0000 24615.3144 -36713.5581 312.8146 -61328.8725 -36538.3068 310.6666 145.5650 159.0876 351418.0418 -1.9865 -1.9479 PRESSURE: 48564000 191.68 -36.6972 -36.1568 -36.6972 456.85 184.16 -36.1568 184.16 494.99 GPRESSURE: 48564000 273.279 -126.89 -95.9385 -24.6543 552.138 186.565 -102.96 192.342 378.75 PRESSAVG: 48564000 -21.3516 -33.1936 3.09012 -33.1936 4.37972 -18.0508 3.09012 -18.0508 -7.84378 GPRESSAVG: 48564000 -20.3176 -33.3102 3.01167 -33.9303 2.23935 -17.7248 3.8357 -19.3634 -7.69388 TIMING: 48564000 CPU: 91575.5, 0.00920143/step Wall: 91575.5, 0.00920143/step, 3.67035 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48564000 1940.5498 10449.3172 6925.6453 81.8300 -81438.7129 667.8566 0.0000 0.0000 24546.0423 -36827.4718 311.9343 -61373.5141 -36645.9898 310.5389 381.1734 401.3889 348730.3997 -8.2719 -8.5907 LDB: ============= START OF LOAD BALANCING ============== 91578.8 LDB: ============== END OF LOAD BALANCING =============== 91578.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91578.8 LDB: ============= START OF LOAD BALANCING ============== 91579.2 LDB: Largest compute 798 load 0.046258 is 14.1% of average load 0.328168 LDB: Average compute 0.011233 is 3.4% of average load 0.328168 LDB: TIME 91579.2 LOAD: AVG 0.328168 MAX 0.357738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91579.2 LOAD: AVG 0.328168 MAX 0.357738 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91579.2 LOAD: AVG 0.328168 MAX 0.345603 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91579.2 LDB: =============== DONE WITH MIGRATION ================ 91579.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48564500 -322.908 163.557 227.285 163.557 8.62782 98.4961 227.285 98.4961 -61.0137 GPRESSURE: 48564500 -222.332 305.417 216.121 129.108 51.7724 -37.6288 128.749 -99.2701 -219.625 PRESSAVG: 48564500 -48.3125 -73.3219 42.3619 -73.3219 46.2549 -52.6452 42.3619 -52.6452 -62.4827 GPRESSAVG: 48564500 -49.5215 -71.8244 40.2846 -72.8672 47.3433 -53.6146 39.5021 -52.9681 -60.5348 TIMING: 48564500 CPU: 91580.1, 0.00923832/step Wall: 91580.1, 0.00923832/step, 3.68378 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48564500 1916.3134 10564.7670 6914.0690 86.2623 -81073.5336 399.3130 0.0000 0.0000 24653.8338 -36538.9751 313.3041 -61192.8089 -36369.1502 311.6523 -125.0980 -130.0617 350339.9582 -21.5134 -20.9043 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 299.691 -389.066 -4.78134 -389.066 -453.016 93.4815 -4.78134 93.4815 443.749 GPRESSURE: 48565000 365.696 -359.618 -157.981 -353.852 -346.654 81.9328 89.6177 135.763 340.042 PRESSAVG: 48565000 22.6666 -33.4259 62.5719 -33.4259 -7.86571 -13.9972 62.5719 -13.9972 13.5814 GPRESSAVG: 48565000 22.8176 -33.8087 62.3728 -33.6393 -6.24697 -12.9837 65.9675 -14.6097 14.9449 TIMING: 48565000 CPU: 91584.7, 0.00925685/step Wall: 91584.7, 0.00925685/step, 3.68988 hours remaining, 3950.980469 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: 48565000 1915.5772 10617.1733 6901.3810 94.7966 -81730.7662 864.0411 0.0000 0.0000 24457.3578 -36880.4392 310.8073 -61337.7970 -36699.0316 312.2022 96.8079 119.6944 350509.5253 9.4608 10.5052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48565000 PRESSURE: 48565500 305.582 488.218 15.9828 488.218 618.797 215.296 15.9828 215.296 215.476 GPRESSURE: 48565500 288.813 290.472 -55.9348 564.682 663.275 310.509 -87.7025 69.063 271.568 PRESSAVG: 48565500 -18.5439 61.4506 64.3465 61.4506 -37.3347 28.1321 64.3465 28.1321 9.59494 GPRESSAVG: 48565500 -17.5482 61.6682 65.0419 62.3316 -36.8485 27.4253 64.0366 27.584 8.78935 TIMING: 48565500 CPU: 91589.3, 0.00925691/step Wall: 91589.3, 0.00925691/step, 3.68862 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48565500 1919.5562 10395.9909 6968.6007 92.4730 -81499.2244 774.5655 0.0000 0.0000 24458.0679 -36889.9702 310.8163 -61348.0381 -36707.7434 310.7081 379.9515 407.8851 349467.7020 -15.4279 -15.2025 LDB: ============= START OF LOAD BALANCING ============== 91593.6 LDB: ============== END OF LOAD BALANCING =============== 91593.6 LDB: =============== DONE WITH MIGRATION ================ 91593.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91594 LDB: Largest compute 798 load 0.044741 is 13.6% of average load 0.330089 LDB: Average compute 0.011239 is 3.4% of average load 0.330089 LDB: TIME 91594 LOAD: AVG 0.330089 MAX 0.352077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91594 LOAD: AVG 0.330089 MAX 0.352077 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91594 LOAD: AVG 0.330089 MAX 0.347669 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91594 LDB: =============== DONE WITH MIGRATION ================ 91594 Info: useSync: 1 useProxySync: 0 PRESSURE: 48566000 -393.362 -25.4352 161.267 -25.4352 190.807 292.981 161.267 292.981 -425.114 GPRESSURE: 48566000 -345.77 -119.399 57.4675 -82.3835 82.3896 176.354 123.604 217.783 -340.675 PRESSAVG: 48566000 19.3793 23.5928 83.1363 23.5928 3.65385 1.66655 83.1363 1.66655 -15.3572 GPRESSAVG: 48566000 19.8017 23.7087 84.9994 21.6443 2.88815 2.1821 81.7823 1.46555 -15.7472 TIMING: 48566000 CPU: 91594, 0.00925957/step Wall: 91594, 0.00925957/step, 3.68839 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48566000 1926.9431 10474.7170 6884.0955 86.7248 -81458.9346 614.0919 0.0000 0.0000 24466.8932 -37005.4691 310.9285 -61472.3623 -36824.2331 310.6697 -209.2229 -201.3517 350840.6669 2.5587 2.3142 PRESSURE: 48566500 122.988 73.1074 -5.36845 73.1074 277.415 -143.319 -5.36845 -143.319 -47.1512 GPRESSURE: 48566500 156.107 51.3853 -44.2398 -120.035 282.027 53.3562 25.109 -186.573 -3.03617 PRESSAVG: 48566500 -12.4177 -49.4283 20.0519 -49.4283 -5.24564 26.8856 20.0519 26.8856 4.73192 GPRESSAVG: 48566500 -13.1501 -49.3865 18.5495 -49.0736 -4.70222 25.5906 21.5378 27.8334 6.22497 TIMING: 48566500 CPU: 91598.6, 0.00931576/step Wall: 91598.6, 0.00931576/step, 3.70948 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48566500 1907.1523 10419.4223 6859.7256 100.0361 -81546.9785 683.8162 0.0000 0.0000 24467.2100 -37109.6159 310.9325 -61576.8259 -36924.6095 310.7282 117.7506 145.0325 349996.8945 -4.3105 -3.8758 PRESSURE: 48567000 -146.618 299.044 87.0167 299.044 -115.668 -112.443 87.0167 -112.443 27.8983 GPRESSURE: 48567000 -16.2393 281.016 350.05 266.56 -169.703 -74.0029 93.6485 -252.213 21.4565 PRESSAVG: 48567000 -26.5982 -28.6277 13.7854 -28.6277 37.0745 35.7399 13.7854 35.7399 -30.0294 GPRESSAVG: 48567000 -26.8322 -28.3311 13.713 -27.3961 38.6876 35.6775 14.7821 36.3786 -31.096 TIMING: 48567000 CPU: 91603.3, 0.00927183/step Wall: 91603.3, 0.00927183/step, 3.6907 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48567000 1856.3150 10532.1405 6882.3760 77.9808 -81533.5163 765.3649 0.0000 0.0000 24475.0884 -36944.2508 311.0326 -61419.3392 -36768.0673 309.9742 -78.1292 -54.8287 350191.9305 -6.5177 -6.4135 LDB: ============= START OF LOAD BALANCING ============== 91608.5 LDB: ============== END OF LOAD BALANCING =============== 91608.5 LDB: =============== DONE WITH MIGRATION ================ 91608.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91608.9 LDB: Largest compute 454 load 0.044421 is 13.5% of average load 0.328141 LDB: Average compute 0.011211 is 3.4% of average load 0.328141 LDB: TIME 91608.9 LOAD: AVG 0.328141 MAX 0.354864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91608.9 LOAD: AVG 0.328141 MAX 0.354864 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91608.9 LOAD: AVG 0.328141 MAX 0.345285 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91608.9 LDB: =============== DONE WITH MIGRATION ================ 91608.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48567500 -326.169 140.252 10.5824 140.252 -393.974 203.355 10.5824 203.355 -74.1637 GPRESSURE: 48567500 -340.643 244.964 93.1184 28.1243 -460.159 212.336 27.0002 239.26 62.3545 PRESSAVG: 48567500 12.0437 11.944 57.7589 11.944 -61.5693 52.0269 57.7589 52.0269 35.5399 GPRESSAVG: 48567500 12.0596 12.218 58.9137 12.7708 -61.4821 52.0549 57.7404 51.2806 35.8572 TIMING: 48567500 CPU: 91607.9, 0.00929989/step Wall: 91607.9, 0.00929989/step, 3.70058 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48567500 1885.4347 10403.6346 6893.0048 88.5853 -81125.1437 523.9867 0.0000 0.0000 24299.4893 -37031.0083 308.8011 -61330.4976 -36853.2836 309.5871 -264.7688 -246.1493 350547.9718 -4.6619 -4.5218 PRESSURE: 48568000 130.375 -78.2657 133.248 -78.2657 553.712 -32.2284 133.248 -32.2284 -408.078 GPRESSURE: 48568000 95.2899 23.2885 162.426 -16.3301 542.343 -21.1357 160.939 127.01 -336.903 PRESSAVG: 48568000 -21.2691 40.8114 23.7461 40.8114 -10.0843 9.65381 23.7461 9.65381 -2.9067 GPRESSAVG: 48568000 -21.7375 42.2 22.9169 41.9851 -10.9823 10.7605 26.2581 10.2124 -3.89778 TIMING: 48568000 CPU: 91612.5, 0.00926307/step Wall: 91612.5, 0.00926307/step, 3.68464 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48568000 1956.8421 10318.8996 6911.1487 103.1337 -81452.0371 810.8150 0.0000 0.0000 24249.5631 -37101.6349 308.1666 -61351.1980 -36923.3223 309.5609 92.0028 100.2435 350180.5741 -11.4201 -12.2059 PRESSURE: 48568500 -174.353 107.928 25.6587 107.928 72.5075 247.833 25.6587 247.833 -491.331 GPRESSURE: 48568500 -180.94 -7.93243 -112.88 356.658 66.7342 223.88 150.235 291.7 -406.624 PRESSAVG: 48568500 -15.7933 -2.4773 84.9591 -2.4773 -2.0007 43.3066 84.9591 43.3066 -19.1747 GPRESSAVG: 48568500 -15.5444 -5.92014 86.2032 -1.37719 -2.33234 43.5699 81.1428 42.0123 -19.0921 TIMING: 48568500 CPU: 91617.2, 0.00921663/step Wall: 91617.2, 0.00921663/step, 3.66489 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48568500 1919.1045 10465.0928 6968.9035 91.1102 -81416.5283 842.9709 0.0000 0.0000 24404.8044 -36724.5421 310.1394 -61129.3465 -36551.2653 309.6597 -197.7254 -173.6098 350251.4736 -12.3229 -12.3230 LDB: ============= START OF LOAD BALANCING ============== 91623.3 LDB: ============== END OF LOAD BALANCING =============== 91623.3 LDB: =============== DONE WITH MIGRATION ================ 91623.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91623.7 LDB: Largest compute 798 load 0.045506 is 13.9% of average load 0.327706 LDB: Average compute 0.011204 is 3.4% of average load 0.327706 LDB: TIME 91623.7 LOAD: AVG 0.327706 MAX 0.352365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91623.7 LOAD: AVG 0.327706 MAX 0.352365 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91623.7 LOAD: AVG 0.327706 MAX 0.345531 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91623.7 LDB: =============== DONE WITH MIGRATION ================ 91623.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48569000 -181.052 9.05562 16.6366 9.05562 335.993 -16.2888 16.6366 -16.2888 -271.869 GPRESSURE: 48569000 -261.568 -13.1149 28.7526 208.614 468.76 83.6178 187.551 39.9824 -243.051 PRESSAVG: 48569000 -26.4177 20.7174 69.4675 20.7174 12.9591 86.0645 69.4675 86.0645 -18.3025 GPRESSAVG: 48569000 -25.0395 19.6471 70.2576 18.1076 12.3503 87.355 70.2982 86.7465 -20.4126 TIMING: 48569000 CPU: 91621.8, 0.0092761/step Wall: 91621.8, 0.0092761/step, 3.68725 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48569000 1915.5679 10417.4099 6905.5742 75.6303 -81508.2991 819.8617 0.0000 0.0000 24559.2832 -36814.9718 312.1026 -61374.2550 -36625.8837 310.5721 -38.9757 -11.9530 349881.1585 -10.5870 -11.0339 PRESSURE: 48569500 69.9439 -137.994 30.924 -137.994 214.193 173.197 30.924 173.197 -395.554 GPRESSURE: 48569500 96.8176 -169.277 -123.67 -114.098 164.032 130.911 88.0092 128.468 -304.681 PRESSAVG: 48569500 35.1426 -44.7507 -45.8808 -44.7507 -18.9564 39.1304 -45.8808 39.1304 -6.34908 GPRESSAVG: 48569500 35.6995 -43.2756 -49.0913 -45.4387 -21.3778 39.183 -45.905 39.7241 -7.14395 TIMING: 48569500 CPU: 91626.4, 0.00928685/step Wall: 91626.4, 0.00928685/step, 3.69023 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48569500 1986.9717 10537.5808 6909.1199 89.7187 -81504.5775 711.4013 0.0000 0.0000 24486.8853 -36782.8998 311.1825 -61269.7851 -36615.8911 310.5132 -37.1389 -14.6102 348328.2187 3.2790 2.3926 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 299.831 -145.524 -385.766 -145.524 -2.33264 76.7072 -385.766 76.7072 -384.844 GPRESSURE: 48570000 393.106 -326.023 -347.784 37.394 -82.202 119.361 -455.686 99.8271 -351.111 PRESSAVG: 48570000 54.8382 -10.2342 -23.5323 -10.2342 27.1666 13.9396 -23.5323 13.9396 7.13799 GPRESSAVG: 48570000 55.0193 -9.35456 -24.1395 -12.7641 25.6735 15.803 -25.5879 11.7035 6.98587 TIMING: 48570000 CPU: 91631.1, 0.00931932/step Wall: 91631.1, 0.00931932/step, 3.70184 hours remaining, 3950.980469 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: 48570000 1925.9750 10469.6791 6913.7973 90.7609 -81518.0888 592.0563 0.0000 0.0000 24664.4200 -36861.4003 313.4387 -61525.8203 -36682.2002 311.9744 -29.1153 -13.4024 349021.0379 29.7143 29.2262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48570000 PRESSURE: 48570500 178.09 -489.871 -234.601 -489.871 -339.555 -224.751 -234.601 -224.751 262.697 GPRESSURE: 48570500 145.219 -511.923 -285.204 -441.081 -293.052 25.3267 -140.736 -280.005 230.596 PRESSAVG: 48570500 43.3277 -60.0334 19.2913 -60.0334 35.8264 -19.5748 19.2913 -19.5748 -41.6228 GPRESSAVG: 48570500 42.6085 -58.8487 19.6449 -60.0786 36.595 -19.0351 19.5157 -19.0156 -40.2012 TIMING: 48570500 CPU: 91635.8, 0.00932357/step Wall: 91635.8, 0.00932357/step, 3.70223 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48570500 1877.8324 10553.9508 6892.5009 96.4279 -81480.6847 695.3146 0.0000 0.0000 24133.3763 -37231.2818 306.6901 -61364.6581 -37062.8130 310.5041 33.7441 27.5878 349986.6668 12.5104 13.0008 LDB: ============= START OF LOAD BALANCING ============== 91638.2 LDB: ============== END OF LOAD BALANCING =============== 91638.2 LDB: =============== DONE WITH MIGRATION ================ 91638.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91638.6 LDB: Largest compute 1084 load 0.044207 is 13.5% of average load 0.328541 LDB: Average compute 0.011221 is 3.4% of average load 0.328541 LDB: TIME 91638.6 LOAD: AVG 0.328541 MAX 0.353374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91638.6 LOAD: AVG 0.328541 MAX 0.353374 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91638.6 LOAD: AVG 0.328541 MAX 0.345237 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91638.6 LDB: =============== DONE WITH MIGRATION ================ 91638.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48571000 217.013 -209.275 -4.78699 -209.275 303.178 270.371 -4.78699 270.371 371.464 GPRESSURE: 48571000 263.474 -272.915 -65.7536 -297.421 485.51 276.031 -97.6255 -5.67082 178.284 PRESSAVG: 48571000 10.177 -24.9761 14.9431 -24.9761 30.591 26.9071 14.9431 26.9071 8.27505 GPRESSAVG: 48571000 10.9205 -26.0584 14.6339 -23.1821 28.612 25.2752 15.485 25.2224 8.51671 TIMING: 48571000 CPU: 91640.4, 0.0093489/step Wall: 91640.4, 0.0093489/step, 3.71099 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48571000 1903.1461 10506.2510 6895.3732 78.4989 -81455.6754 787.6304 0.0000 0.0000 24149.5339 -37135.2419 306.8954 -61284.7758 -36969.6941 308.5730 297.2184 309.0894 351433.8735 16.3477 16.0164 PRESSURE: 48571500 159.722 -214.868 90.3689 -214.868 58.2451 -328.375 90.3689 -328.375 19.0455 GPRESSURE: 48571500 224.824 -110.297 139.046 -264.923 32.7388 -594.221 60.2246 -172.881 7.16554 PRESSAVG: 48571500 -3.12735 -0.650522 51.4069 -0.650522 -40.2529 -62.2147 51.4069 -62.2147 -20.2236 GPRESSAVG: 48571500 -4.03276 -0.959352 50.3083 0.21336 -40.1973 -62.1765 51.5916 -62.3133 -20.3708 TIMING: 48571500 CPU: 91645.1, 0.00938742/step Wall: 91645.1, 0.00938742/step, 3.72498 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48571500 1952.6973 10517.4708 6910.1478 86.2390 -81655.9067 737.8098 0.0000 0.0000 24470.6887 -36980.8535 310.9767 -61451.5421 -36812.2622 309.5446 79.0041 88.2427 347725.8896 -21.2013 -21.5336 PRESSURE: 48572000 658.914 -86.1505 445.468 -86.1505 -258.867 66.9059 445.468 66.9059 -522.318 GPRESSURE: 48572000 569.214 -155.063 477.616 -127.127 -222.886 163.655 387.963 106.582 -409.162 PRESSAVG: 48572000 41.4273 -51.2087 18.9316 -51.2087 -57.2811 27.5406 18.9316 27.5406 -0.600933 GPRESSAVG: 48572000 40.907 -50.5875 19.2483 -51.4975 -57.211 27.1648 18.7925 26.9528 -1.16578 TIMING: 48572000 CPU: 91649.8, 0.00933953/step Wall: 91649.8, 0.00933953/step, 3.70468 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48572000 1908.4013 10570.0701 6902.5367 82.5970 -81573.3895 757.5294 0.0000 0.0000 24197.2132 -37155.0419 307.5013 -61352.2551 -36977.6365 311.2118 -40.7569 -20.9444 349194.4974 -5.4849 -5.8233 LDB: ============= START OF LOAD BALANCING ============== 91653.2 LDB: ============== END OF LOAD BALANCING =============== 91653.2 LDB: =============== DONE WITH MIGRATION ================ 91653.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91653.6 LDB: Largest compute 1084 load 0.043400 is 13.2% of average load 0.328097 LDB: Average compute 0.011205 is 3.4% of average load 0.328097 LDB: TIME 91653.6 LOAD: AVG 0.328097 MAX 0.351253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91653.6 LOAD: AVG 0.328097 MAX 0.351253 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91653.6 LOAD: AVG 0.328097 MAX 0.345628 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91653.6 LDB: =============== DONE WITH MIGRATION ================ 91653.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48572500 339.292 404.663 -234.267 404.663 -89.078 -340.951 -234.267 -340.951 257.281 GPRESSURE: 48572500 250.841 86.1364 -309.511 269.534 -66.5904 -307.103 -124.702 -413.539 362.788 PRESSAVG: 48572500 -42.2789 -11.8097 -16.1378 -11.8097 29.5828 -47.9367 -16.1378 -47.9367 -0.666167 GPRESSAVG: 48572500 -42.6247 -13.6366 -18.3415 -13.4593 29.0862 -47.8698 -15.1258 -47.9599 0.462995 TIMING: 48572500 CPU: 91654.4, 0.00929821/step Wall: 91654.4, 0.00929821/step, 3.687 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48572500 1948.7823 10539.9152 6855.3092 83.9066 -81332.4993 487.8541 0.0000 0.0000 24363.7320 -37052.9999 309.6175 -61416.7319 -36888.9771 309.8987 169.1649 182.3462 350128.7991 -4.4541 -4.3585 PRESSURE: 48573000 87.8471 -432.133 120.205 -432.133 363.292 -113.612 120.205 -113.612 394.637 GPRESSURE: 48573000 186.688 -403.447 31.4414 -239.054 419.262 -86.7818 169.402 -250.71 275.608 PRESSAVG: 48573000 -8.61871 -73.287 -12.2327 -73.287 48.0299 -2.07707 -12.2327 -2.07707 -0.0207442 GPRESSAVG: 48573000 -7.27653 -72.9049 -13.2241 -72.1926 46.7032 -2.66809 -13.1878 -1.03424 0.3862 TIMING: 48573000 CPU: 91659.1, 0.00921048/step Wall: 91659.1, 0.00921048/step, 3.65093 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48573000 1906.1647 10412.7464 6904.9806 78.3632 -81761.1313 845.1581 0.0000 0.0000 24413.4126 -37200.3057 310.2488 -61613.7183 -37018.5969 308.8847 281.9253 293.8527 349594.2581 13.1302 13.2710 PRESSURE: 48573500 195.737 36.9376 214.751 36.9376 -32.7826 234.933 214.751 234.933 106.847 GPRESSURE: 48573500 199.703 -5.84325 76.7242 48.2399 1.25889 371.935 334.382 148.89 167.576 PRESSAVG: 48573500 5.74983 -43.6099 28.7537 -43.6099 -36.0584 -39.942 28.7537 -39.942 -6.84191 GPRESSAVG: 48573500 7.5601 -43.2931 29.2617 -43.1937 -35.8628 -40.5347 29.8687 -41.6003 -7.54489 TIMING: 48573500 CPU: 91663.7, 0.00923715/step Wall: 91663.7, 0.00923715/step, 3.66022 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48573500 1939.2053 10410.3355 6913.6861 101.9890 -81621.0702 869.4868 0.0000 0.0000 24459.1958 -36927.1716 310.8306 -61386.3675 -36751.8231 309.8791 89.9338 122.8458 350780.0556 -12.3835 -11.9492 LDB: ============= START OF LOAD BALANCING ============== 91668 LDB: ============== END OF LOAD BALANCING =============== 91668 LDB: =============== DONE WITH MIGRATION ================ 91668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91668.3 LDB: Largest compute 3084 load 0.045778 is 13.9% of average load 0.328367 LDB: Average compute 0.011171 is 3.4% of average load 0.328367 LDB: TIME 91668.3 LOAD: AVG 0.328367 MAX 0.349581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91668.3 LOAD: AVG 0.328367 MAX 0.349581 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91668.3 LOAD: AVG 0.328367 MAX 0.345648 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91668.4 LDB: =============== DONE WITH MIGRATION ================ 91668.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48574000 -60.9143 27.0298 -166.266 27.0298 -49.9525 88.9568 -166.266 88.9568 363.709 GPRESSURE: 48574000 -2.29871 80.6678 -247.489 -40.1177 110.965 34.5379 -362.253 93.6185 134.253 PRESSAVG: 48574000 -1.38434 11.7103 3.63807 11.7103 37.8986 27.9816 3.63807 27.9816 4.88606 GPRESSAVG: 48574000 -1.97436 11.0016 3.6717 12.2204 38.0263 30.0583 3.3038 28.3574 3.54493 TIMING: 48574000 CPU: 91668.3, 0.00923599/step Wall: 91668.3, 0.00923599/step, 3.65848 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48574000 1919.9014 10537.7805 6940.2294 101.9875 -81404.6006 725.5082 0.0000 0.0000 24170.4781 -37008.7156 307.1616 -61179.1937 -36831.9450 310.2619 84.2809 80.9730 351812.5732 13.8001 13.1990 PRESSURE: 48574500 358.322 290.851 152.188 290.851 336.422 -37.0093 152.188 -37.0093 -73.1824 GPRESSURE: 48574500 293.444 242.892 220.081 381.578 422.677 -80.5211 -33.4135 130.228 -42.8388 PRESSAVG: 48574500 43.3686 -23.7959 -23.4001 -23.7959 -33.3454 1.00894 -23.4001 1.00894 -6.82618 GPRESSAVG: 48574500 43.8969 -23.034 -23.176 -24.0017 -33.4063 0.616087 -23.243 1.23335 -4.15313 TIMING: 48574500 CPU: 91672.9, 0.00922385/step Wall: 91672.9, 0.00922385/step, 3.65239 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48574500 1847.2418 10400.5413 6889.7378 89.8334 -81780.2364 847.9781 0.0000 0.0000 24341.5195 -37363.3844 309.3352 -61704.9039 -37187.9753 310.2803 207.1874 224.4273 350465.0565 1.0657 2.1125 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 -178.141 -307.565 -228.344 -307.565 -444.436 176.256 -228.344 176.256 -159.367 GPRESSURE: 48575000 -316.865 -17.2938 -205.706 -457.14 -248.407 272.301 -313.743 235.101 -138.467 PRESSAVG: 48575000 36.8294 -29.5846 1.73206 -29.5846 -12.8956 21.4232 1.73206 21.4232 -5.33991 GPRESSAVG: 48575000 37.7747 -30.0491 0.140678 -29.666 -11.614 21.9013 2.69094 20.8321 -6.02422 TIMING: 48575000 CPU: 91677.5, 0.00919757/step Wall: 91677.5, 0.00919757/step, 3.64071 hours remaining, 3950.980469 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: 48575000 1880.4174 10419.6757 6900.9655 80.8834 -81555.2098 632.8066 0.0000 0.0000 24330.7909 -37309.6704 309.1989 -61640.4613 -37133.0754 307.7837 -260.6478 -234.5799 349989.8343 6.1980 6.7121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48575000 LDB: ============= START OF LOAD BALANCING ============== 91682.7 LDB: ============== END OF LOAD BALANCING =============== 91682.7 LDB: =============== DONE WITH MIGRATION ================ 91682.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91683.1 LDB: Largest compute 1084 load 0.045168 is 13.7% of average load 0.329377 LDB: Average compute 0.011245 is 3.4% of average load 0.329377 LDB: TIME 91683.1 LOAD: AVG 0.329377 MAX 0.354064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91683.1 LOAD: AVG 0.329377 MAX 0.354064 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91683.1 LOAD: AVG 0.329377 MAX 0.347156 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91683.1 LDB: =============== DONE WITH MIGRATION ================ 91683.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48575500 -12.8229 -3.9033 157.439 -3.9033 145.395 -101.956 157.439 -101.956 58.5215 GPRESSURE: 48575500 66.1575 98.1399 121.646 -8.32554 120.21 46.8998 271.066 10.2201 84.8098 PRESSAVG: 48575500 34.4556 -5.11153 -21.2627 -5.11153 16.4742 -29.7428 -21.2627 -29.7428 6.18062 GPRESSAVG: 48575500 35.655 -5.44431 -21.6096 -6.35799 14.6664 -30.8083 -19.9755 -30.1969 6.31527 TIMING: 48575500 CPU: 91682.1, 0.00928566/step Wall: 91682.1, 0.00928566/step, 3.67428 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48575500 1941.5735 10386.2430 6832.7928 86.0297 -81668.6691 538.8045 0.0000 0.0000 24212.0153 -37671.2103 307.6894 -61883.2255 -37492.6009 307.4567 63.6980 90.3923 349688.0906 19.0368 18.8789 PRESSURE: 48576000 -310.398 -410.661 -96.821 -410.661 -259.891 -209.606 -96.821 -209.606 -382.82 GPRESSURE: 48576000 -366.39 -178.811 -204.35 -228.146 -252.369 -46.6201 130.72 -286.453 -332.739 PRESSAVG: 48576000 32.2652 -63.7281 -26.2379 -63.7281 -21.567 46.1436 -26.2379 46.1436 -3.7335 GPRESSAVG: 48576000 31.0276 -62.406 -24.9951 -64.0733 -21.6062 46.1705 -29.4017 46.3952 -4.29574 TIMING: 48576000 CPU: 91686.8, 0.00924958/step Wall: 91686.8, 0.00924958/step, 3.65872 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48576000 1886.9199 10480.8843 6914.6481 94.0306 -81629.9969 836.5171 0.0000 0.0000 24287.2246 -37129.7723 308.6452 -61416.9969 -36951.0774 309.3193 -317.7033 -317.1662 349767.2342 2.3216 1.7086 PRESSURE: 48576500 -187.519 -178.197 8.11632 -178.197 -540.241 491.567 8.11632 491.567 439.648 GPRESSURE: 48576500 -147.22 -246.228 29.3941 -164.474 -486.643 365.508 104.793 544.293 368.704 PRESSAVG: 48576500 23.5265 -34.7554 -19.087 -34.7554 -40.856 -1.13838 -19.087 -1.13838 10.6854 GPRESSAVG: 48576500 23.857 -38.4608 -18.868 -32.1783 -39.4463 -4.12944 -18.704 -2.54997 9.65729 TIMING: 48576500 CPU: 91691.4, 0.00926271/step Wall: 91691.4, 0.00926271/step, 3.66263 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48576500 1943.4870 10404.9974 6870.0392 83.5865 -81369.6684 685.3518 0.0000 0.0000 24487.2689 -36894.9376 311.1874 -61382.2065 -36714.4661 310.8864 -96.0374 -88.3866 352470.0147 -2.2147 -1.9773 LDB: ============= START OF LOAD BALANCING ============== 91697.6 LDB: ============== END OF LOAD BALANCING =============== 91697.6 LDB: =============== DONE WITH MIGRATION ================ 91697.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91697.9 LDB: Largest compute 3083 load 0.048308 is 14.7% of average load 0.328698 LDB: Average compute 0.011201 is 3.4% of average load 0.328698 LDB: TIME 91697.9 LOAD: AVG 0.328698 MAX 0.355421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91697.9 LOAD: AVG 0.328698 MAX 0.355421 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91697.9 LOAD: AVG 0.328698 MAX 0.34646 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91697.9 LDB: =============== DONE WITH MIGRATION ================ 91697.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48577000 648.442 36.4287 -186.707 36.4287 87.5243 213.771 -186.707 213.771 256.021 GPRESSURE: 48577000 604.425 255.788 -232.268 -4.85876 103.966 328.896 -192.606 105.059 289.197 PRESSAVG: 48577000 126.754 20.3212 -8.4871 20.3212 -33.59 42.4137 -8.4871 42.4137 5.49703 GPRESSAVG: 48577000 127.746 21.1475 -7.89886 19.1998 -32.1478 42.024 -8.88893 43.8693 4.72032 TIMING: 48577000 CPU: 91696, 0.00930201/step Wall: 91696, 0.00930201/step, 3.67688 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48577000 1890.1240 10492.2976 6884.2226 81.9398 -81108.2847 524.1389 0.0000 0.0000 24495.5122 -36740.0497 311.2922 -61235.5618 -36562.5822 312.3879 330.6625 332.5291 350425.5174 32.8869 33.4394 PRESSURE: 48577500 -71.9576 239.487 -237.991 239.487 -80.0203 248.945 -237.991 248.945 197.106 GPRESSURE: 48577500 -72.4557 193.41 -388.054 246.268 6.46034 225.227 -260.141 74.3917 121.135 PRESSAVG: 48577500 33.8252 -39.4362 -56.0387 -39.4362 18.1333 -24.3362 -56.0387 -24.3362 -21.4115 GPRESSAVG: 48577500 37.2159 -39.7331 -57.244 -38.4514 16.786 -24.8847 -56.0846 -25.0571 -20.6785 TIMING: 48577500 CPU: 91700.7, 0.00926622/step Wall: 91700.7, 0.00926622/step, 3.66144 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48577500 1944.9960 10440.6724 6881.0143 87.2959 -81219.1072 540.0746 0.0000 0.0000 24335.6562 -36989.3977 309.2607 -61325.0539 -36814.3912 311.9729 15.0426 18.3798 350654.1269 10.1824 11.1078 PRESSURE: 48578000 -89.7725 -249.277 14.0691 -249.277 447.568 108.221 14.0691 108.221 -59.9524 GPRESSURE: 48578000 -219.556 -102.25 -137.042 -220.119 442.635 77.6219 103.482 -165.119 111.409 PRESSAVG: 48578000 12.2732 86.8554 18.5708 86.8554 -13.8917 7.91879 18.5708 7.91879 16.3915 GPRESSAVG: 48578000 11.2923 87.0861 18.375 89.3534 -13.9166 8.11086 17.3829 9.05463 15.6377 TIMING: 48578000 CPU: 91705.3, 0.00918893/step Wall: 91705.3, 0.00918893/step, 3.62963 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48578000 1909.9478 10486.3075 6895.7798 88.3408 -81257.5432 746.0715 0.0000 0.0000 24507.9653 -36623.1304 311.4504 -61131.0958 -36450.2905 311.4184 99.2809 111.4961 350934.8736 4.9243 4.3378 PRESSURE: 48578500 -236.637 -379.266 -70.6921 -379.266 -437.691 -175.844 -70.6921 -175.844 -111.21 GPRESSURE: 48578500 -87.9867 -334.235 -184.443 -431.344 -506.825 -158.215 113.965 -40.867 -118.602 PRESSAVG: 48578500 -33.1207 -1.53453 18.3323 -1.53453 48.2169 -17.3946 18.3323 -17.3946 -3.04432 GPRESSAVG: 48578500 -33.1837 0.364777 19.6824 -2.02322 48.1881 -16.1565 19.7697 -16.1846 -4.76699 TIMING: 48578500 CPU: 91709.9, 0.00917716/step Wall: 91709.9, 0.00917716/step, 3.6237 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48578500 1886.1042 10558.3415 6887.9797 91.2567 -81225.1196 712.3493 0.0000 0.0000 24561.4388 -36527.6493 312.1300 -61089.0881 -36344.1335 312.1020 -261.8459 -237.8049 351023.4899 4.0173 3.4125 LDB: ============= START OF LOAD BALANCING ============== 91712.3 LDB: ============== END OF LOAD BALANCING =============== 91712.3 LDB: =============== DONE WITH MIGRATION ================ 91712.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91712.7 LDB: Largest compute 454 load 0.046736 is 14.3% of average load 0.326810 LDB: Average compute 0.011182 is 3.4% of average load 0.326810 LDB: TIME 91712.7 LOAD: AVG 0.32681 MAX 0.347262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91712.7 LOAD: AVG 0.32681 MAX 0.347262 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91712.7 LOAD: AVG 0.32681 MAX 0.344204 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91712.7 LDB: =============== DONE WITH MIGRATION ================ 91712.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48579000 596.273 402.602 240.813 402.602 -100.724 -181.029 240.813 -181.029 352.819 GPRESSURE: 48579000 476.57 360.837 265.976 255.162 -38.8162 -194.642 336.233 -197.566 460.083 PRESSAVG: 48579000 -97.4214 -17.2358 41.3431 -17.2358 73.9887 -49.3349 41.3431 -49.3349 13.37 GPRESSAVG: 48579000 -97.5802 -17.4924 40.7062 -17.2978 74.3779 -50.7129 39.633 -50.6422 12.8495 TIMING: 48579000 CPU: 91714.5, 0.009268/step Wall: 91714.5, 0.009268/step, 3.65828 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48579000 1874.6313 10347.5825 6917.4309 82.9772 -81066.1522 672.4034 0.0000 0.0000 24623.2919 -36547.8350 312.9160 -61171.1269 -36359.3213 312.6070 282.7895 299.2790 350471.6826 -3.3542 -3.4509 PRESSURE: 48579500 -44.0343 -252.895 137.775 -252.895 -337.212 6.5866 137.775 6.5866 -228.424 GPRESSURE: 48579500 -55.4332 -237.001 224.431 -151.643 -312.352 -72.8925 -8.77553 142.959 -185.874 PRESSAVG: 48579500 9.59434 12.7356 13.4058 12.7356 21.7618 16.2572 13.4058 16.2572 20.5704 GPRESSAVG: 48579500 8.93706 11.9819 15.1106 12.285 20.3442 16.1829 13.997 17.7974 19.0432 TIMING: 48579500 CPU: 91719.2, 0.00932584/step Wall: 91719.2, 0.00932584/step, 3.67982 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48579500 1914.6944 10487.0658 6918.1959 87.5013 -81181.2955 509.6419 0.0000 0.0000 24424.3647 -36839.8316 310.3880 -61264.1963 -36651.8492 311.2977 -203.2236 -184.5530 350341.9046 17.3088 16.1081 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 228.125 -2.55157 330.099 -2.55157 -220.612 106.445 330.099 106.445 -93.1552 GPRESSURE: 48580000 147.717 140.185 510.657 -103.324 -154.111 142.887 289.218 -35.6995 -118.297 PRESSAVG: 48580000 -24.8575 -24.0044 20.1337 -24.0044 29.5251 -18.2573 20.1337 -18.2573 -11.1213 GPRESSAVG: 48580000 -24.3074 -24.6827 18.0972 -23.4185 29.7332 -19.6117 21.1176 -19.7453 -11.3304 TIMING: 48580000 CPU: 91723.8, 0.00932712/step Wall: 91723.8, 0.00932712/step, 3.67903 hours remaining, 3950.980469 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: 48580000 1858.7716 10468.4473 6890.0750 89.6785 -81122.1402 507.6198 0.0000 0.0000 24496.7841 -36810.7640 311.3083 -61307.5480 -36621.6286 310.5465 -28.5476 -41.5638 350124.6651 -2.1512 -1.9682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48580000 LDB: ============= START OF LOAD BALANCING ============== 91727.2 LDB: ============== END OF LOAD BALANCING =============== 91727.2 LDB: =============== DONE WITH MIGRATION ================ 91727.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91727.6 LDB: Largest compute 3083 load 0.043695 is 13.3% of average load 0.327805 LDB: Average compute 0.011183 is 3.4% of average load 0.327805 LDB: TIME 91727.6 LOAD: AVG 0.327805 MAX 0.350252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91727.6 LOAD: AVG 0.327805 MAX 0.350252 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91727.6 LOAD: AVG 0.327805 MAX 0.345416 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91727.6 LDB: =============== DONE WITH MIGRATION ================ 91727.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48580500 -429.275 -77.8638 116.544 -77.8638 -49.525 -75.5991 116.544 -75.5991 -316.453 GPRESSURE: 48580500 -399.507 -35.8537 84.9251 -36.0053 -102.432 111.348 119.86 -71.0193 -206.175 PRESSAVG: 48580500 -64.1658 24.8346 49.2345 24.8346 80.5781 2.67689 49.2345 2.67689 -1.75268 GPRESSAVG: 48580500 -62.8081 25.5144 50.5368 25.6209 81.6241 1.90645 45.6393 3.58145 -2.47434 TIMING: 48580500 CPU: 91728.5, 0.00930751/step Wall: 91728.5, 0.00930751/step, 3.67 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48580500 1875.6453 10363.2499 6946.6779 95.0717 -81357.9637 674.0751 0.0000 0.0000 24336.4588 -37066.7851 309.2709 -61403.2439 -36888.1881 310.5733 -265.0843 -236.0379 353448.9492 4.8865 5.4472 PRESSURE: 48581000 -21.1039 31.4394 28.1757 31.4394 198.131 -63.105 28.1757 -63.105 32.1944 GPRESSURE: 48581000 41.2221 31.4441 164.727 -52.6232 150.805 102.657 -23.4636 73.6754 116.669 PRESSAVG: 48581000 -98.5729 -6.833 46.0587 -6.833 69.0546 18.7642 46.0587 18.7642 -8.34792 GPRESSAVG: 48581000 -97.6382 -6.87869 45.3082 -7.34557 68.1151 21.377 47.2253 18.4153 -7.67985 TIMING: 48581000 CPU: 91733.1, 0.00928743/step Wall: 91733.1, 0.00928743/step, 3.6608 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48581000 1906.4501 10589.3302 6917.7048 94.2764 -81320.5033 576.5395 0.0000 0.0000 24336.0879 -36900.1143 309.2662 -61236.2022 -36721.9173 310.6187 69.7405 102.8989 350794.7540 -12.6220 -12.4010 PRESSURE: 48581500 -140.228 -219.41 -263.308 -219.41 -112.033 32.9483 -263.308 32.9483 -101.39 GPRESSURE: 48581500 -192.374 -176.122 -180.465 -323.064 -3.97101 8.41313 -409.565 -24.82 -111.173 PRESSAVG: 48581500 -15.3622 37.3567 -17.3642 37.3567 9.47534 31.1405 -17.3642 31.1405 -6.54397 GPRESSAVG: 48581500 -14.8355 36.2046 -17.1088 37.3014 9.57439 31.8999 -16.4891 30.9568 -6.00466 TIMING: 48581500 CPU: 91737.8, 0.00926433/step Wall: 91737.8, 0.00926433/step, 3.6504 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48581500 1926.4587 10452.2497 6871.1980 82.1669 -81388.9462 769.7903 0.0000 0.0000 24191.0473 -37096.0354 307.4230 -61287.0827 -36920.3201 310.9522 -117.8838 -102.5060 350607.6392 -4.1436 -3.7553 LDB: ============= START OF LOAD BALANCING ============== 91742.1 LDB: ============== END OF LOAD BALANCING =============== 91742.1 LDB: =============== DONE WITH MIGRATION ================ 91742.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91742.4 LDB: Largest compute 454 load 0.043841 is 13.3% of average load 0.328975 LDB: Average compute 0.011206 is 3.4% of average load 0.328975 LDB: TIME 91742.4 LOAD: AVG 0.328975 MAX 0.354219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91742.4 LOAD: AVG 0.328975 MAX 0.354219 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91742.4 LOAD: AVG 0.328975 MAX 0.346475 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91742.4 LDB: =============== DONE WITH MIGRATION ================ 91742.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48582000 -67.8536 70.8908 66.7855 70.8908 -51.0403 -136.136 66.7855 -136.136 1.51569 GPRESSURE: 48582000 -10.4654 87.2756 -52.6763 -21.2046 44.9171 -157.415 180.933 -216.136 -83.5246 PRESSAVG: 48582000 5.68931 -18.5882 12.446 -18.5882 39.8072 -33.0354 12.446 -33.0354 1.63867 GPRESSAVG: 48582000 6.51865 -20.6327 12.4313 -20.494 39.5079 -33.6473 12.1176 -33.9125 2.24151 TIMING: 48582000 CPU: 91742.4, 0.00926597/step Wall: 91742.4, 0.00926597/step, 3.64976 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48582000 1876.0031 10407.7000 6901.6503 85.9754 -81203.7573 611.7001 0.0000 0.0000 24479.0140 -36841.7144 311.0825 -61320.7284 -36662.9096 310.8273 -39.1260 -16.3576 350952.6149 15.7117 16.0893 PRESSURE: 48582500 200.244 38.1546 532.497 38.1546 -169.822 -314.005 532.497 -314.005 73.4077 GPRESSURE: 48582500 179.3 119.785 377.742 165.738 33.1928 -304.071 267.044 -270.89 2.49833 PRESSAVG: 48582500 -84.8014 23.7675 6.46356 23.7675 30.1969 -47.8173 6.46356 -47.8173 32.1245 GPRESSAVG: 48582500 -86.4664 22.8733 7.41118 23.8028 31.5292 -50.0612 6.7626 -46.8941 31.2885 TIMING: 48582500 CPU: 91747, 0.00927177/step Wall: 91747, 0.00927177/step, 3.65076 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48582500 1875.5736 10423.9272 6883.1342 86.4371 -81456.3344 763.9909 0.0000 0.0000 24460.3638 -36962.9077 310.8455 -61423.2715 -36781.8788 310.9277 34.6101 71.6636 350003.2874 -7.4933 -7.8829 PRESSURE: 48583000 23.1706 438.376 -199.575 438.376 -478.585 183.422 -199.575 183.422 -241.955 GPRESSURE: 48583000 -50.1926 434.962 -292.839 299.854 -369.105 208.987 -178.157 285.616 -226.605 PRESSAVG: 48583000 -8.767 7.45295 57.6629 7.45295 59.0253 -38.716 57.6629 -38.716 22.1151 GPRESSAVG: 48583000 -9.27293 7.731 58.0135 7.75392 59.597 -38.4168 56.7807 -38.669 22.6371 TIMING: 48583000 CPU: 91751.6, 0.00918719/step Wall: 91751.6, 0.00918719/step, 3.61618 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48583000 1967.4684 10495.6952 6934.1699 96.0451 -81578.3091 665.8073 0.0000 0.0000 24443.6532 -36975.4701 310.6331 -61419.1232 -36800.5535 310.7745 -232.4565 -215.3010 350033.6889 24.1245 24.3204 LDB: ============= START OF LOAD BALANCING ============== 91756.8 LDB: ============== END OF LOAD BALANCING =============== 91756.8 LDB: =============== DONE WITH MIGRATION ================ 91756.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91757.2 LDB: Largest compute 454 load 0.045054 is 13.7% of average load 0.328334 LDB: Average compute 0.011198 is 3.4% of average load 0.328334 LDB: TIME 91757.2 LOAD: AVG 0.328334 MAX 0.354702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91757.2 LOAD: AVG 0.328334 MAX 0.354702 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91757.2 LOAD: AVG 0.328334 MAX 0.345384 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91757.2 LDB: =============== DONE WITH MIGRATION ================ 91757.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48583500 -73.153 217.628 -185.722 217.628 360.532 -201.383 -185.722 -201.383 229.243 GPRESSURE: 48583500 46.0531 186.174 -159.493 301.622 352.828 -294.479 -93.2784 -223.53 295.613 PRESSAVG: 48583500 -37.339 1.99421 -22.9985 1.99421 100.451 -10.1344 -22.9985 -10.1344 18.2368 GPRESSAVG: 48583500 -37.3458 0.897189 -23.8345 3.81074 99.7356 -10.8296 -21.1178 -7.77098 17.8776 TIMING: 48583500 CPU: 91756.2, 0.00921727/step Wall: 91756.2, 0.00921727/step, 3.62674 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48583500 1853.0652 10469.6962 6911.4131 97.5660 -81421.3346 714.9939 0.0000 0.0000 24310.7017 -37063.8985 308.9436 -61374.6003 -36889.7263 309.9776 172.2073 231.4982 351501.5870 27.1163 26.7558 PRESSURE: 48584000 -418.798 19.1326 170.791 19.1326 70.8302 121.116 170.791 121.116 -541.895 GPRESSURE: 48584000 -349.256 -189.453 164.081 83.4025 4.45751 32.1607 163.605 144.709 -462.741 PRESSAVG: 48584000 -39.6357 57.6967 32.4301 57.6967 3.87838 9.16401 32.4301 9.16401 -5.67559 GPRESSAVG: 48584000 -39.8143 57.8309 30.4826 56.9443 4.26908 9.81059 31.8481 9.12216 -5.48535 TIMING: 48584000 CPU: 91760.8, 0.00919915/step Wall: 91760.8, 0.00919915/step, 3.61833 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48584000 1871.5791 10577.0403 6893.4660 91.6320 -81395.7034 566.3213 0.0000 0.0000 24494.0328 -36901.6320 311.2734 -61395.6648 -36723.0161 310.7440 -296.6210 -269.1798 351483.7829 -13.8110 -13.6768 PRESSURE: 48584500 227.063 -284.019 -284.515 -284.019 -48.849 -274.905 -284.515 -274.905 -70.5942 GPRESSURE: 48584500 257.644 -139.927 -232.976 -408.85 60.5694 -317.818 -238.508 -274.1 -128.618 PRESSAVG: 48584500 -15.2154 38.4729 82.95 38.4729 28.2636 -33.5001 82.95 -33.5001 18.0581 GPRESSAVG: 48584500 -16.7377 36.7574 85.3881 38.1736 27.6345 -33.4952 82.6209 -31.7024 18.6562 TIMING: 48584500 CPU: 91765.4, 0.00919673/step Wall: 91765.4, 0.00919674/step, 3.61611 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48584500 1851.3784 10395.7640 6862.9652 84.8340 -81244.7379 690.2600 0.0000 0.0000 24408.3791 -36951.1573 310.1849 -61359.5364 -36768.8832 310.2731 35.8733 63.1986 351216.6800 10.3688 9.8510 LDB: ============= START OF LOAD BALANCING ============== 91771.6 LDB: ============== END OF LOAD BALANCING =============== 91771.6 LDB: =============== DONE WITH MIGRATION ================ 91771.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91771.9 LDB: Largest compute 798 load 0.042158 is 12.8% of average load 0.328144 LDB: Average compute 0.011202 is 3.4% of average load 0.328144 LDB: TIME 91771.9 LOAD: AVG 0.328144 MAX 0.348655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91771.9 LOAD: AVG 0.328144 MAX 0.348655 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91771.9 LOAD: AVG 0.328144 MAX 0.345741 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91771.9 LDB: =============== DONE WITH MIGRATION ================ 91771.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48585000 WRITING COORDINATES TO RESTART FILE AT STEP 48585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48585000 367.057 200.744 269.993 200.744 332.214 -23.6533 269.993 -23.6533 88.6232 GPRESSURE: 48585000 383.878 112.68 234.827 233.393 325.737 -43.8309 287.99 -25.7114 184.398 PRESSAVG: 48585000 -8.40719 -9.91201 -22.7208 -9.91201 64.1099 -16.788 -22.7208 -16.788 5.75979 GPRESSAVG: 48585000 -8.78684 -11.53 -23.2027 -11.122 64.1408 -17.4709 -21.1547 -15.9488 7.48451 TIMING: 48585000 CPU: 91770.1, 0.00926174/step Wall: 91770.1, 0.00926174/step, 3.64038 hours remaining, 3950.980469 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: 48585000 1940.4293 10454.8949 6906.5448 76.8919 -81284.4253 628.5643 0.0000 0.0000 24386.5306 -36890.5695 309.9072 -61277.1001 -36713.7806 309.8602 262.6315 298.0044 349652.7003 20.4875 20.9462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48585000 PRESSURE: 48585500 -426.851 -141.446 564.257 -141.446 -272.713 -84.2806 564.257 -84.2806 655.656 GPRESSURE: 48585500 -422.795 88.9489 539.899 -183.496 -148.427 -53.5408 558.505 -16.5987 598.91 PRESSAVG: 48585500 32.0926 1.70287 21.7515 1.70287 17.517 40.9324 21.7515 40.9324 -7.75221 GPRESSAVG: 48585500 31.6361 1.72306 24.3412 2.67136 18.5462 42.4284 20.4179 40.2564 -9.1917 TIMING: 48585500 CPU: 91774.7, 0.00937566/step Wall: 91774.7, 0.00937566/step, 3.68385 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48585500 1878.8819 10381.9458 6864.7620 94.2367 -81266.7118 500.1924 0.0000 0.0000 24438.0245 -37108.6685 310.5616 -61546.6930 -36916.5352 309.9471 -14.6358 9.2292 351505.5353 13.9525 13.6635 PRESSURE: 48586000 497.588 136.31 -415.975 136.31 336.893 132.376 -415.975 132.376 -468.927 GPRESSURE: 48586000 481.695 -61.4181 -397.493 233.532 351.794 244.815 -232.69 92.9966 -428.467 PRESSAVG: 48586000 -19.0349 51.8229 8.22028 51.8229 -32.8554 31.5746 8.22028 31.5746 -33.4284 GPRESSAVG: 48586000 -18.9954 50.1936 7.52674 52.4813 -34.8054 30.4914 5.7938 33.8423 -32.9695 TIMING: 48586000 CPU: 91779.4, 0.00927326/step Wall: 91779.4, 0.00927326/step, 3.64233 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48586000 1916.4877 10375.3526 6936.8054 94.3255 -81655.7959 811.0929 0.0000 0.0000 24369.7769 -37151.9549 309.6943 -61521.7317 -36966.9875 309.4384 121.8514 135.0076 350960.7281 -28.4395 -28.9234 PRESSURE: 48586500 -33.1172 -48.5483 -217.551 -48.5483 -440.373 -247.614 -217.551 -247.614 24.6102 GPRESSURE: 48586500 -69.1294 -100.166 -47.2159 -138.263 -378.247 -244.87 -252.449 -199.049 75.7879 PRESSAVG: 48586500 24.2972 -28.7117 13.56 -28.7117 -62.5249 19.4766 13.56 19.4766 -14.1021 GPRESSAVG: 48586500 23.8152 -27.1889 14.0546 -28.5708 -62.6224 22.0828 13.0951 20.3446 -14.7857 TIMING: 48586500 CPU: 91784, 0.00926489/step Wall: 91784, 0.00926489/step, 3.63776 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48586500 1932.1742 10355.1151 6870.8394 85.9605 -81598.7304 641.3871 0.0000 0.0000 24319.7474 -37393.5066 309.0585 -61713.2540 -37212.7448 308.5043 -149.6267 -123.8628 350513.0114 -17.4433 -17.8643 LDB: ============= START OF LOAD BALANCING ============== 91786.5 LDB: ============== END OF LOAD BALANCING =============== 91786.5 LDB: =============== DONE WITH MIGRATION ================ 91786.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91786.8 LDB: Largest compute 454 load 0.043939 is 13.4% of average load 0.329059 LDB: Average compute 0.011231 is 3.4% of average load 0.329059 LDB: TIME 91786.8 LOAD: AVG 0.329059 MAX 0.352538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91786.9 LOAD: AVG 0.329059 MAX 0.352538 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91786.9 LOAD: AVG 0.329059 MAX 0.346652 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91786.9 LDB: =============== DONE WITH MIGRATION ================ 91786.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48587000 -521.721 -256.235 -46.904 -256.235 -123.338 1.58472 -46.904 1.58472 -158.59 GPRESSURE: 48587000 -391.122 -311.087 -179.632 -162.993 -102.719 -122.086 61.9223 11.6492 -250.801 PRESSAVG: 48587000 -12.55 -39.8705 4.12663 -39.8705 43.8268 7.57551 4.12663 7.57551 9.70247 GPRESSAVG: 48587000 -13.1393 -40.0054 4.51117 -39.6937 45.2985 4.50196 4.29902 9.25664 9.41695 TIMING: 48587000 CPU: 91788.7, 0.00928884/step Wall: 91788.7, 0.00928884/step, 3.64587 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48587000 1919.0156 10406.6340 6897.5363 69.3030 -81331.1367 573.9025 0.0000 0.0000 24279.3222 -37185.4231 308.5448 -61464.7453 -37000.4633 308.2597 -267.8831 -248.2140 353112.6047 13.6598 13.8587 PRESSURE: 48587500 283.931 -326.612 -322.409 -326.612 -52.8331 -266.284 -322.409 -266.284 -204.216 GPRESSURE: 48587500 263.448 -160.389 -217.673 -328.981 32.8563 -243.856 -33.6956 -235.583 -145.325 PRESSAVG: 48587500 -21.6209 -7.20345 10.3057 -7.20345 22.8147 8.70795 10.3057 8.70795 -7.61389 GPRESSAVG: 48587500 -22.6459 -5.2899 9.72966 -6.90774 22.3117 10.2791 12.766 4.9918 -6.61405 TIMING: 48587500 CPU: 91793.3, 0.00920093/step Wall: 91793.3, 0.00920093/step, 3.61009 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48587500 1955.4323 10448.7798 6958.7928 95.9880 -81524.1546 753.3837 0.0000 0.0000 24301.4616 -37010.3163 308.8261 -61311.7780 -36835.9791 309.5985 8.9606 50.3264 351435.8614 -2.1400 -2.3161 PRESSURE: 48588000 296.392 -119.401 114.074 -119.401 -159.913 -135.177 114.074 -135.177 -21.7982 GPRESSURE: 48588000 198 -73.3953 109.481 -57.4458 -61.8807 -312.171 159.713 6.95892 19.6038 PRESSAVG: 48588000 -0.957292 -32.3156 -16.4049 -32.3156 20.7806 -10.9142 -16.4049 -10.9142 -3.57077 GPRESSAVG: 48588000 -1.5962 -32.3956 -14.6633 -31.8942 22.022 -11.4219 -17.7016 -11.9156 -4.08292 TIMING: 48588000 CPU: 91797.9, 0.00921725/step Wall: 91797.9, 0.00921725/step, 3.61521 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48588000 1882.6631 10409.3301 6953.8498 86.2497 -81359.5140 574.6565 0.0000 0.0000 24619.1934 -36833.5714 312.8639 -61452.7648 -36657.4380 310.8736 38.2270 51.9077 349824.7677 5.4175 5.4476 LDB: ============= START OF LOAD BALANCING ============== 91801.2 LDB: ============== END OF LOAD BALANCING =============== 91801.2 LDB: =============== DONE WITH MIGRATION ================ 91801.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91801.6 LDB: Largest compute 454 load 0.045120 is 13.7% of average load 0.329595 LDB: Average compute 0.011242 is 3.4% of average load 0.329595 LDB: TIME 91801.6 LOAD: AVG 0.329595 MAX 0.355624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91801.6 LOAD: AVG 0.329595 MAX 0.355624 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91801.6 LOAD: AVG 0.329595 MAX 0.347242 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91801.6 LDB: =============== DONE WITH MIGRATION ================ 91801.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48588500 -640.162 -122.059 -128.114 -122.059 -252.927 286.228 -128.114 286.228 127.419 GPRESSURE: 48588500 -612.63 -144.231 -33.8261 -260.547 -122.201 401.177 -70.7685 49.5993 -1.10136 PRESSAVG: 48588500 31.4571 -2.61831 38.9621 -2.61831 23.2108 -12.3623 38.9621 -12.3623 0.64827 GPRESSAVG: 48588500 31.1307 -3.12782 39.79 -3.63529 21.5709 -10.8568 37.9803 -13.7092 2.27897 TIMING: 48588500 CPU: 91802.5, 0.00923408/step Wall: 91802.5, 0.00923408/step, 3.62053 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48588500 1960.1927 10606.5475 6976.7597 100.3150 -81199.2363 595.3009 0.0000 0.0000 24525.5129 -36434.6076 311.6734 -60960.1205 -36256.7781 312.4479 -255.2234 -245.3108 350231.0282 18.4387 18.3268 PRESSURE: 48589000 -211.166 112.918 191.869 112.918 -40.566 209.362 191.869 209.362 -452.359 GPRESSURE: 48589000 -300.577 37.2092 314.599 78.3001 -12.4578 242.148 74.789 352.9 -372.888 PRESSAVG: 48589000 -21.3609 -90.5908 7.25269 -90.5908 -2.7297 0.936828 7.25269 0.936828 -30.5639 GPRESSAVG: 48589000 -21.596 -90.9909 6.10561 -89.9613 -1.05474 -0.216876 7.614 3.53459 -32.469 TIMING: 48589000 CPU: 91807.1, 0.00928806/step Wall: 91807.1, 0.00928807/step, 3.64041 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48589000 1925.0989 10473.9939 6988.2414 88.9585 -81168.9973 565.4754 0.0000 0.0000 24428.5819 -36698.6474 310.4416 -61127.2293 -36518.3371 311.9974 -234.6970 -228.6409 351148.8852 -18.2182 -18.3733 PRESSURE: 48589500 -121.427 164.191 -141.47 164.191 -316.969 85.8421 -141.47 85.8421 -95.6383 GPRESSURE: 48589500 -116.349 86.0699 -233.562 277.171 -306.961 34.6389 -167.142 243.715 -0.662633 PRESSAVG: 48589500 -15.9126 -10.0874 -20.6082 -10.0874 42.6411 -35.7654 -20.6082 -35.7654 4.14915 GPRESSAVG: 48589500 -16.381 -11.2644 -21.7911 -9.38425 42.2541 -33.1097 -21.2851 -36.8541 5.1266 TIMING: 48589500 CPU: 91811.8, 0.00927416/step Wall: 91811.8, 0.00927416/step, 3.63367 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48589500 1860.7567 10390.9054 6910.0223 90.4453 -81266.6069 518.5616 0.0000 0.0000 24390.7522 -37105.1634 309.9609 -61495.9156 -36929.8170 310.0705 -178.0116 -141.3242 349478.2471 10.2926 10.3332 LDB: ============= START OF LOAD BALANCING ============== 91816.1 LDB: ============== END OF LOAD BALANCING =============== 91816.1 LDB: =============== DONE WITH MIGRATION ================ 91816.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91816.4 LDB: Largest compute 1084 load 0.041452 is 12.6% of average load 0.327695 LDB: Average compute 0.011178 is 3.4% of average load 0.327695 LDB: TIME 91816.4 LOAD: AVG 0.327695 MAX 0.34863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91816.4 LOAD: AVG 0.327695 MAX 0.34863 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91816.4 LOAD: AVG 0.327695 MAX 0.344785 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91816.4 LDB: =============== DONE WITH MIGRATION ================ 91816.4 Info: useSync: 1 useProxySync: 0 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 -306.417 160.007 -245.609 160.007 -250.927 38.2976 -245.609 38.2976 184.784 GPRESSURE: 48590000 -202.647 -81.7516 -63.1398 122.008 -241.386 -14.046 -286.783 5.24798 141.375 PRESSAVG: 48590000 -29.2022 -29.55 -20.8396 -29.55 7.11962 9.88701 -20.8396 9.88701 16.7145 GPRESSAVG: 48590000 -29.3137 -29.4576 -19.5355 -30.0825 7.86746 9.09403 -22.3585 9.86648 16.2581 TIMING: 48590000 CPU: 91816.4, 0.0092402/step Wall: 91816.4, 0.0092402/step, 3.61908 hours remaining, 3950.980469 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: 48590000 1916.0455 10441.3191 6898.6964 91.8702 -81497.2873 752.6043 0.0000 0.0000 24460.8843 -36935.8675 310.8521 -61396.7518 -36753.0501 309.9237 -124.1868 -100.8857 350244.1745 -1.7894 -1.7294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48590000 PRESSURE: 48590500 -387.259 -141.943 -34.3612 -141.943 -422.735 -112.617 -34.3612 -112.617 -202.377 GPRESSURE: 48590500 -338.091 -74.2535 107.866 -288.74 -381.076 -163.202 -15.15 49.9746 -211.072 PRESSAVG: 48590500 14.7071 8.36641 19.9266 8.36641 -33.913 35.2981 19.9266 35.2981 16.0982 GPRESSAVG: 48590500 16.564 7.52757 19.921 8.65371 -33.2421 32.8937 21.0108 36.8049 15.8331 TIMING: 48590500 CPU: 91821, 0.00923412/step Wall: 91821, 0.00923412/step, 3.61542 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48590500 1866.5157 10556.0548 6939.0642 94.5683 -81320.0277 477.0020 0.0000 0.0000 24499.9624 -36886.8603 311.3487 -61386.8227 -36707.6662 310.6129 -337.4570 -310.0797 350669.2518 -1.0359 -0.2817 PRESSURE: 48591000 -284.026 80.2708 -11.3364 80.2708 -214.992 -107.824 -11.3364 -107.824 -466.827 GPRESSURE: 48591000 -233.947 98.5083 -139.289 153.762 -162.655 -214.601 -264.815 -51.9222 -539.349 PRESSAVG: 48591000 68.8646 -52.5646 17.5853 -52.5646 -28.8161 -6.94715 17.5853 -6.94715 -1.40317 GPRESSAVG: 48591000 68.3191 -53.6762 15.5226 -53.4137 -29.3394 -6.72185 16.0302 -8.57067 -2.65424 TIMING: 48591000 CPU: 91825.6, 0.00921752/step Wall: 91825.6, 0.00921752/step, 3.60763 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48591000 1932.7465 10632.7894 6935.3077 90.1870 -81351.3879 548.2498 0.0000 0.0000 24520.8614 -36691.2462 311.6143 -61212.1075 -36525.4240 310.8548 -321.9485 -311.9835 350018.4993 12.8818 12.1085 LDB: ============= START OF LOAD BALANCING ============== 91830.8 LDB: ============== END OF LOAD BALANCING =============== 91830.8 LDB: =============== DONE WITH MIGRATION ================ 91830.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91831.2 LDB: Largest compute 1084 load 0.042770 is 13.0% of average load 0.329365 LDB: Average compute 0.011213 is 3.4% of average load 0.329365 LDB: TIME 91831.2 LOAD: AVG 0.329365 MAX 0.348993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91831.2 LOAD: AVG 0.329365 MAX 0.348993 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91831.2 LOAD: AVG 0.329365 MAX 0.346865 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91831.2 LDB: =============== DONE WITH MIGRATION ================ 91831.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48591500 425.985 -302.356 -54.8375 -302.356 -82.8442 531.978 -54.8375 531.978 316.784 GPRESSURE: 48591500 454.764 -312.236 -193.684 -369.539 111.262 480.647 -86.3277 603.064 302.491 PRESSAVG: 48591500 35.4909 35.8115 64.3091 35.8115 -33.6134 12.6973 64.3091 12.6973 9.49709 GPRESSAVG: 48591500 35.1278 36.1607 63.0386 37.729 -32.5413 14.254 65.29 13.0453 10.6038 TIMING: 48591500 CPU: 91830.2, 0.00925851/step Wall: 91830.2, 0.00925851/step, 3.62239 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48591500 1883.2674 10514.6197 6887.9957 91.7960 -81373.9560 751.3190 0.0000 0.0000 24325.7853 -36919.1729 309.1352 -61244.9582 -36739.7410 310.8179 219.9750 289.5057 349719.2369 3.7915 4.3968 PRESSURE: 48592000 -63.4175 27.8222 157.286 27.8222 -360.846 370.283 157.286 370.283 -214.323 GPRESSURE: 48592000 -119.299 53.7499 -27.2163 65.816 -325.291 507.988 129.83 288.472 -58.1992 PRESSAVG: 48592000 -1.4811 64.7292 43.8859 64.7292 -2.82649 43.6986 43.8859 43.6986 -21.7123 GPRESSAVG: 48592000 -2.62764 64.2089 44.0846 65.9748 -3.13563 43.7363 41.8014 43.8791 -21.6101 TIMING: 48592000 CPU: 91834.9, 0.00930116/step Wall: 91834.9, 0.00930115/step, 3.63778 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48592000 1930.4807 10583.7875 6896.4829 107.0823 -81314.0298 609.0099 0.0000 0.0000 24304.1658 -36883.0207 308.8605 -61187.1865 -36703.9467 309.8978 -212.8624 -167.5964 350726.0761 -8.6733 -9.1245 PRESSURE: 48592500 443.33 202.957 4.73806 202.957 348.709 46.2922 4.73806 46.2922 263.558 GPRESSURE: 48592500 458.318 165.664 -31.944 96.1708 238.093 -84.6025 -65.9252 160.413 306.311 PRESSAVG: 48592500 -25.9732 9.18675 17.1182 9.18675 -22.7621 74.8363 17.1182 74.8363 -4.828 GPRESSAVG: 48592500 -24.911 10.0679 17.6967 7.07757 -23.4688 76.5008 14.4304 74.0099 -5.54113 TIMING: 48592500 CPU: 91839.5, 0.00926095/step Wall: 91839.5, 0.00926096/step, 3.62078 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48592500 1909.8330 10521.9261 6908.2813 96.1030 -81641.6515 737.9320 0.0000 0.0000 24624.8712 -36842.7048 312.9361 -61467.5760 -36654.2412 311.1267 351.8657 334.2408 349708.2294 -17.8544 -17.9736 LDB: ============= START OF LOAD BALANCING ============== 91845.7 LDB: ============== END OF LOAD BALANCING =============== 91845.7 LDB: =============== DONE WITH MIGRATION ================ 91845.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91846 LDB: Largest compute 3084 load 0.044394 is 13.5% of average load 0.329385 LDB: Average compute 0.011240 is 3.4% of average load 0.329385 LDB: TIME 91846 LOAD: AVG 0.329385 MAX 0.352395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91846.1 LOAD: AVG 0.329385 MAX 0.352395 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91846.1 LOAD: AVG 0.329385 MAX 0.346977 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91846.1 LDB: =============== DONE WITH MIGRATION ================ 91846.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48593000 -172.277 0.656969 235.399 0.656969 -651.749 -73.2812 235.399 -73.2812 -10.0076 GPRESSURE: 48593000 -146.149 135.833 158.093 -302.464 -701.466 -94.8164 175.958 -23.1036 74.1577 PRESSAVG: 48593000 122.699 -0.727678 6.56452 -0.727678 -59.9683 -17.0954 6.56452 -17.0954 53.8049 GPRESSAVG: 48593000 121.907 -0.323107 6.42499 -1.39155 -59.9187 -17.5229 7.79514 -16.4991 55.2415 TIMING: 48593000 CPU: 91844.1, 0.00925744/step Wall: 91844.1, 0.00925744/step, 3.61811 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48593000 1897.5555 10643.0869 7021.2716 96.8235 -81311.9311 506.3365 0.0000 0.0000 24360.4222 -36786.4349 309.5754 -61146.8571 -36614.3448 311.8702 -278.0111 -257.8191 349787.3292 38.8452 39.0767 PRESSURE: 48593500 -291.227 236.439 -47.6891 236.439 -45.8797 -127.628 -47.6891 -127.628 -216.974 GPRESSURE: 48593500 -310.497 194.926 -182.983 105.744 -29.6748 -197.586 65.8497 -231.923 -155.256 PRESSAVG: 48593500 31.7615 -44.4326 -5.42362 -44.4326 -29.3428 6.21373 -5.42362 6.21373 9.29978 GPRESSAVG: 48593500 30.1404 -43.7007 -5.22088 -45.3705 -28.0176 6.21132 -4.15653 7.5295 10.4819 TIMING: 48593500 CPU: 91848.8, 0.00925838/step Wall: 91848.8, 0.00925838/step, 3.6172 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48593500 1914.0560 10497.0041 6965.3510 89.5105 -81800.8316 763.4800 0.0000 0.0000 24371.7411 -37199.6889 309.7193 -61571.4300 -37020.0519 310.5931 -184.6937 -165.1427 349656.0515 3.9062 4.2016 PRESSURE: 48594000 141.579 163.492 -146.437 163.492 -201.514 65.3105 -146.437 65.3105 34.2264 GPRESSURE: 48594000 161.031 144.236 -164.339 61.0199 -240.987 78.2303 -164.294 232.567 119.751 PRESSAVG: 48594000 30.0515 22.1899 -0.0733825 22.1899 -20.0406 -36.8899 -0.0733825 -36.8899 10.3184 GPRESSAVG: 48594000 31.1197 22.731 0.155408 22.9985 -22.126 -37.0257 -0.105776 -36.1036 9.55665 TIMING: 48594000 CPU: 91853.4, 0.00931938/step Wall: 91853.4, 0.00931939/step, 3.63974 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48594000 1937.7482 10548.8139 6968.7591 79.9923 -81483.0240 494.1155 0.0000 0.0000 24402.4672 -37051.1279 310.1097 -61453.5951 -36869.2943 309.7960 -8.5696 13.2652 349951.3418 6.7765 6.1834 PRESSURE: 48594500 -6.88571 -76.1619 -49.4514 -76.1619 -169.548 456.055 -49.4514 456.055 -125.347 GPRESSURE: 48594500 -20.0476 -23.0899 5.59059 -200.947 -43.9775 388.801 136.714 298.575 -177.356 PRESSAVG: 48594500 -36.8046 54.3381 -1.93778 54.3381 25.8142 18.0358 -1.93778 18.0358 -24.1928 GPRESSAVG: 48594500 -37.4011 53.2422 -1.76122 55.6969 25.7339 18.9532 -2.64846 16.2458 -23.8234 TIMING: 48594500 CPU: 91858.1, 0.00932964/step Wall: 91858.1, 0.00932964/step, 3.64245 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48594500 1975.8664 10528.1451 6895.3761 89.6796 -81603.2136 799.4608 0.0000 0.0000 24454.7592 -36859.9264 310.7743 -61314.6856 -36680.6302 310.9582 -100.5936 -80.4603 349581.2884 -11.7277 -11.8302 LDB: ============= START OF LOAD BALANCING ============== 91860.6 LDB: ============== END OF LOAD BALANCING =============== 91860.6 LDB: =============== DONE WITH MIGRATION ================ 91860.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91860.9 LDB: Largest compute 1884 load 0.043010 is 13.1% of average load 0.329338 LDB: Average compute 0.011253 is 3.4% of average load 0.329338 LDB: TIME 91861 LOAD: AVG 0.329338 MAX 0.355199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91861 LOAD: AVG 0.329338 MAX 0.355199 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91861 LOAD: AVG 0.329338 MAX 0.347073 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91861 LDB: =============== DONE WITH MIGRATION ================ 91861 Info: useSync: 1 useProxySync: 0 PRESSURE: 48595000 -115.48 134.723 108.877 134.723 300.393 -267.79 108.877 -267.79 254.27 GPRESSURE: 48595000 -106.49 140.421 10.7025 199.469 374.858 -291.437 147.908 -187.73 202.561 PRESSAVG: 48595000 48.7945 -9.36853 14.0817 -9.36853 -36.4259 -0.308928 14.0817 -0.308928 14.2036 GPRESSAVG: 48595000 46.2546 -8.99703 13.2368 -9.64537 -36.7599 2.01007 14.3338 1.39005 13.6145 TIMING: 48595000 CPU: 91862.8, 0.00931174/step Wall: 91862.8, 0.00931174/step, 3.63417 hours remaining, 3950.980469 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: 48595000 1979.0027 10596.0767 6882.0892 100.6278 -81606.8382 741.6131 0.0000 0.0000 24477.6585 -36829.7703 311.0653 -61307.4287 -36646.7740 310.8954 146.3941 156.9763 349850.0698 8.8574 7.7030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48595000 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: 48595500 107.375 178.836 -152.641 178.836 518.353 -50.8867 -152.641 -50.8867 15.2254 GPRESSURE: 48595500 222.475 156.24 -289.542 130.637 477.174 78.4752 -81.5385 -221.989 0.449087 PRESSAVG: 48595500 -57.8378 30.6458 6.49279 30.6458 57.1791 28.1899 6.49279 28.1899 -6.92222 GPRESSAVG: 48595500 -57.521 30.2788 5.81778 31.8766 57.9062 29.6187 7.02191 27.8014 -6.1901 TIMING: 48595500 CPU: 91867.4, 0.00928297/step Wall: 91867.4, 0.00928297/step, 3.62165 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48595500 1859.6946 10532.0082 6995.5466 76.0722 -81320.1023 600.5180 0.0000 0.0000 24353.9809 -36902.2818 309.4936 -61256.2627 -36729.3714 311.3208 213.6512 233.3662 350262.6092 -2.5270 -1.9350 PRESSURE: 48596000 -484.189 -136.288 -168.703 -136.288 119.646 46.3168 -168.703 46.3168 385.476 GPRESSURE: 48596000 -317.233 -128.827 -52.6259 -199.04 107.148 162.817 -79.7565 52.3609 276.01 PRESSAVG: 48596000 -26.6813 37.4549 -67.7088 37.4549 17.3412 -37.066 -67.7088 -37.066 14.2548 GPRESSAVG: 48596000 -26.8187 38.7071 -67.5865 38.263 16.7559 -38.315 -68.4397 -36.8451 14.3293 TIMING: 48596000 CPU: 91872, 0.00924537/step Wall: 91872, 0.00924537/step, 3.60569 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48596000 1892.5295 10420.2809 6920.2814 97.8731 -81403.8505 630.6035 0.0000 0.0000 24459.0874 -36983.1947 310.8293 -61442.2821 -36801.1488 310.1976 6.9779 21.9753 350011.2560 1.6382 1.4222 LDB: ============= START OF LOAD BALANCING ============== 91875.4 LDB: ============== END OF LOAD BALANCING =============== 91875.4 LDB: =============== DONE WITH MIGRATION ================ 91875.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91875.8 LDB: Largest compute 3084 load 0.045973 is 14.0% of average load 0.327764 LDB: Average compute 0.011213 is 3.4% of average load 0.327764 LDB: TIME 91875.8 LOAD: AVG 0.327764 MAX 0.350442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91875.8 LOAD: AVG 0.327764 MAX 0.350442 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91875.8 LOAD: AVG 0.327764 MAX 0.34526 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91875.8 LDB: =============== DONE WITH MIGRATION ================ 91875.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48596500 -81.7918 -167.449 55.5285 -167.449 -319.326 -309.269 55.5285 -309.269 10.2132 GPRESSURE: 48596500 -78.8346 -202.207 -33.9758 -302.534 -276.292 -304.46 177.878 -204.338 19.8199 PRESSAVG: 48596500 -0.1814 -80.1641 -29.3949 -80.1641 -14.6234 6.31599 -29.3949 6.31599 -10.1764 GPRESSAVG: 48596500 0.37586 -79.1297 -29.7851 -78.3856 -12.9543 6.35916 -28.2605 8.1166 -9.68058 TIMING: 48596500 CPU: 91876.7, 0.0092769/step Wall: 91876.7, 0.0092769/step, 3.6167 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48596500 1891.9610 10393.5342 6893.6645 79.6211 -81505.1914 727.0349 0.0000 0.0000 24482.3952 -37036.9805 311.1255 -61519.3757 -36867.2507 310.6087 -130.3014 -111.7690 351355.0862 -8.3271 -7.4197 PRESSURE: 48597000 12.4045 -571.889 -45.208 -571.889 -14.8813 -116.638 -45.208 -116.638 81.0955 GPRESSURE: 48597000 -32.3029 -435.587 3.25888 -563.915 3.49185 -253.313 -135.793 -59.2762 93.4405 PRESSAVG: 48597000 -17.7574 -18.4623 -3.35121 -18.4623 56.1964 13.9784 -3.35121 13.9784 -3.3223 GPRESSAVG: 48597000 -17.4326 -21.639 -2.05407 -16.9731 57.079 14.8804 -5.26552 12.6307 -2.11314 TIMING: 48597000 CPU: 91881.3, 0.00929392/step Wall: 91881.3, 0.00929392/step, 3.62205 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48597000 1924.5150 10474.3025 6937.1945 101.7619 -81500.9566 547.1207 0.0000 0.0000 24261.0930 -37254.9691 308.3131 -61516.0621 -37086.1755 309.2356 26.2062 21.5431 349900.2597 11.7056 12.5111 PRESSURE: 48597500 141.194 261.815 6.4845 261.815 -46.825 -240.933 6.4845 -240.933 -85.6085 GPRESSURE: 48597500 28.3395 163.045 169.032 352.532 10.1192 -211.647 66.1214 -155.833 -11.2869 PRESSAVG: 48597500 -32.8564 -17.9812 9.96284 -17.9812 28.6886 21.1812 9.96284 21.1812 -10.2756 GPRESSAVG: 48597500 -32.1105 -18.1883 7.59147 -19.4352 30.9313 21.6714 12.4271 21.6026 -12.4428 TIMING: 48597500 CPU: 91885.9, 0.009278/step Wall: 91885.9, 0.009278/step, 3.61456 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48597500 1894.5781 10435.5335 6950.1371 97.7681 -81554.2923 675.8581 0.0000 0.0000 24377.8442 -37122.5732 309.7968 -61500.4174 -36939.7943 309.9068 2.9201 9.0573 350927.0523 -4.8145 -4.5406 LDB: ============= START OF LOAD BALANCING ============== 91890.3 LDB: ============== END OF LOAD BALANCING =============== 91890.3 LDB: =============== DONE WITH MIGRATION ================ 91890.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91890.7 LDB: Largest compute 3083 load 0.048075 is 14.7% of average load 0.327619 LDB: Average compute 0.011193 is 3.4% of average load 0.327619 LDB: TIME 91890.7 LOAD: AVG 0.327619 MAX 0.356227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91890.7 LOAD: AVG 0.327619 MAX 0.356227 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91890.7 LOAD: AVG 0.327619 MAX 0.344864 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91890.7 LDB: =============== DONE WITH MIGRATION ================ 91890.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48598000 133.015 100.077 61.3695 100.077 -372.739 -178.16 61.3695 -178.16 -16.3314 GPRESSURE: 48598000 -2.28326 23.238 204.106 108.633 -375.636 -203.801 133.585 -141.793 174.166 PRESSAVG: 48598000 -3.57804 17.1707 54.0473 17.1707 22.2068 -0.683901 54.0473 -0.683901 -12.0444 GPRESSAVG: 48598000 -3.22205 17.8949 54.4997 18.103 21.0768 0.34959 52.0931 0.877341 -11.473 TIMING: 48598000 CPU: 91890.6, 0.00928712/step Wall: 91890.6, 0.00928712/step, 3.61682 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48598000 1978.7625 10485.4033 6904.8171 90.8407 -81656.4119 835.9736 0.0000 0.0000 24373.5641 -36987.0505 309.7424 -61360.6146 -36810.9504 310.2963 -85.3518 -67.9176 350926.3244 2.1948 2.1272 PRESSURE: 48598500 222.427 12.123 -66.6857 12.123 660.951 389.982 -66.6857 389.982 440.893 GPRESSURE: 48598500 341.454 -45.566 -27.3168 -87.8951 525.483 339.237 -91.6072 238.161 437.309 PRESSAVG: 48598500 -3.19893 -12.3519 -7.59897 -12.3519 -9.59884 13.4251 -7.59897 13.4251 12.634 GPRESSAVG: 48598500 -2.7773 -13.0481 -8.74327 -11.9902 -10.2546 14.0781 -6.5436 13.8705 12.2431 TIMING: 48598500 CPU: 91895.2, 0.00921386/step Wall: 91895.2, 0.00921386/step, 3.58701 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48598500 1850.8341 10452.2840 6922.0519 88.5167 -81480.8693 765.9220 0.0000 0.0000 24583.9073 -36817.3532 312.4155 -61401.2605 -36629.3427 310.5793 441.4234 434.7491 350378.7260 -0.0546 -0.2629 PRESSURE: 48599000 133.335 243.517 354.215 243.517 470.468 -55.5111 354.215 -55.5111 322.314 GPRESSURE: 48599000 249.124 282.819 404.256 289.004 460.585 -14.0555 137.606 -201.772 289.31 PRESSAVG: 48599000 -20.628 41.4114 23.142 41.4114 54.6365 21.1833 23.142 21.1833 -9.63845 GPRESSAVG: 48599000 -20.5262 42.2523 22.0958 40.4328 53.7718 20.0845 21.6142 19.2979 -7.96666 TIMING: 48599000 CPU: 91899.8, 0.0092656/step Wall: 91899.8, 0.0092656/step, 3.60586 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48599000 1813.7652 10483.8406 6907.8916 92.1021 -81299.3619 576.8376 0.0000 0.0000 24307.9686 -37116.9561 308.9088 -61424.9246 -36947.4154 309.6378 308.7056 333.0063 350330.4393 8.1233 8.4263 LDB: ============= START OF LOAD BALANCING ============== 91905.1 LDB: ============== END OF LOAD BALANCING =============== 91905.1 LDB: =============== DONE WITH MIGRATION ================ 91905.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91905.4 LDB: Largest compute 1084 load 0.043673 is 13.3% of average load 0.328407 LDB: Average compute 0.011213 is 3.4% of average load 0.328407 LDB: TIME 91905.4 LOAD: AVG 0.328407 MAX 0.355401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91905.4 LOAD: AVG 0.328407 MAX 0.355401 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91905.4 LOAD: AVG 0.328407 MAX 0.346224 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91905.4 LDB: =============== DONE WITH MIGRATION ================ 91905.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48599500 59.747 151.101 369.684 151.101 108.99 252.686 369.684 252.686 -87.6104 GPRESSURE: 48599500 192.163 59.5528 320.485 -34.8157 23.3779 274.06 344.576 244.447 -72.0098 PRESSAVG: 48599500 14.2458 -13.8005 26.8843 -13.8005 30.8207 22.637 26.8843 22.637 -24.7524 GPRESSAVG: 48599500 14.1379 -14.2355 25.7313 -14.2626 31.1163 24.3239 27.6546 24.0266 -24.9333 TIMING: 48599500 CPU: 91904.5, 0.00928229/step Wall: 91904.5, 0.00928229/step, 3.61107 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48599500 1894.4138 10410.8391 6867.7650 98.7402 -81498.6184 798.2873 0.0000 0.0000 24587.4520 -36841.1210 312.4605 -61428.5730 -36667.0676 309.3131 27.0422 47.8437 351166.1571 6.7713 6.7736 PRESSURE: 48600000 -255.633 -92.9449 58.7075 -92.9449 -636.127 112.314 58.7075 112.314 124.978 GPRESSURE: 48600000 -143.845 -95.8001 77.4769 -74.0783 -617.905 182.175 74.0117 -105.074 119.09 PRESSAVG: 48600000 43.3474 15.4391 28.9967 15.4391 -6.60497 59.8578 28.9967 59.8578 -24.4403 GPRESSAVG: 48600000 44.1287 14.2344 29.368 15.9609 -7.35446 59.8692 29.8815 59.7959 -23.1223 TIMING: 48600000 CPU: 91909.1, 0.00922339/step Wall: 91909.1, 0.0092234/step, 3.58688 hours remaining, 3950.980469 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: 48600000 1902.9078 10544.4702 6872.9942 86.8249 -80896.7133 408.4637 0.0000 0.0000 24399.0637 -36681.9888 310.0665 -61081.0525 -36502.1516 310.2652 -255.5940 -214.2201 352082.0840 4.1007 4.5506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48600000 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: 48600500 -82.191 -63.2666 -33.226 -63.2666 389.149 137.412 -33.226 137.412 -271.501 GPRESSURE: 48600500 64.3782 -120.223 -56.1245 -118.016 281.166 -31.7813 -146.384 126.6 -253.182 PRESSAVG: 48600500 40.7918 -19.1864 13.8078 -19.1864 -49.223 -39.2368 13.8078 -39.2368 -4.07819 GPRESSAVG: 48600500 42.2132 -19.6925 13.5003 -19.5344 -49.4297 -41.0683 13.0094 -38.2591 -3.1874 TIMING: 48600500 CPU: 91913.7, 0.00926256/step Wall: 91913.7, 0.00926256/step, 3.60082 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48600500 1905.9304 10335.2085 6908.5012 91.2535 -81361.1238 684.4282 0.0000 0.0000 24332.6208 -37103.1812 309.2221 -61435.8020 -36931.9794 309.3854 11.8190 30.7873 349912.8553 -4.1698 -3.4680 LDB: ============= START OF LOAD BALANCING ============== 91919.9 LDB: ============== END OF LOAD BALANCING =============== 91919.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91919.9 LDB: ============= START OF LOAD BALANCING ============== 91920.2 LDB: Largest compute 3084 load 0.049688 is 15.2% of average load 0.327895 LDB: Average compute 0.011184 is 3.4% of average load 0.327895 LDB: TIME 91920.2 LOAD: AVG 0.327895 MAX 0.351832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91920.2 LOAD: AVG 0.327895 MAX 0.351832 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91920.2 LOAD: AVG 0.327895 MAX 0.345676 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91920.2 LDB: =============== DONE WITH MIGRATION ================ 91920.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48601000 347.352 207.85 22.0438 207.85 -299.761 -145.864 22.0438 -145.864 -139.88 GPRESSURE: 48601000 306.475 303.242 -27.5509 357.821 -237.489 -110.973 234.521 -146.517 -67.1022 PRESSAVG: 48601000 -0.0451957 47.0964 -3.13547 47.0964 6.42901 -10.2826 -3.13547 -10.2826 11.4876 GPRESSAVG: 48601000 -0.320333 46.8926 -1.04114 46.2366 4.54343 -10.6969 -1.99384 -8.74556 10.5454 TIMING: 48601000 CPU: 91918.3, 0.00925243/step Wall: 91918.3, 0.00925243/step, 3.5956 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48601000 1947.0749 10323.8562 6907.3410 95.4073 -81476.6637 881.2511 0.0000 0.0000 24269.7190 -37052.0142 308.4227 -61321.7332 -36873.8976 309.0883 -30.7634 0.6277 350905.3966 5.9571 4.9228 PRESSURE: 48601500 28.0398 203.102 83.1312 203.102 217.587 -235.826 83.1312 -235.826 -495.694 GPRESSURE: 48601500 84.6758 182.644 11.4569 334.021 90.8425 -286.42 -19.1698 -167.728 -385.666 PRESSAVG: 48601500 20.7519 -0.912199 -27.0856 -0.912199 18.6528 -55.4366 -27.0856 -55.4366 -7.03437 GPRESSAVG: 48601500 21.9519 -1.57807 -26.457 2.22078 18.4235 -52.4055 -27.7756 -56.2951 -6.44786 TIMING: 48601500 CPU: 91923, 0.00923961/step Wall: 91923, 0.00923961/step, 3.58933 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48601500 1900.6141 10352.3449 6912.8475 91.9164 -81536.1815 574.3365 0.0000 0.0000 24700.4998 -37003.6222 313.8972 -61704.1220 -36824.5670 309.5608 -83.3559 -70.0492 349588.3989 10.7901 11.3092 PRESSURE: 48602000 -211.925 69.9734 329.56 69.9734 397.49 -306.259 329.56 -306.259 40.3886 GPRESSURE: 48602000 -219.496 150.52 365.111 -14.6702 442.5 -281.349 171.187 -212.111 14.715 PRESSAVG: 48602000 -34.4037 58.4624 33.2933 58.4624 62.2717 -59.3729 33.2933 -59.3729 5.94921 GPRESSAVG: 48602000 -35.5378 60.4847 31.6995 57.2473 63.1053 -59.5506 33.1759 -58.4169 7.32635 TIMING: 48602000 CPU: 91927.6, 0.00928026/step Wall: 91927.6, 0.00928026/step, 3.60383 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48602000 1865.8502 10474.8622 6934.6320 90.2439 -81686.3013 848.8339 0.0000 0.0000 24448.0476 -37023.8316 310.6890 -61471.8791 -36846.0928 309.4030 75.3181 79.2399 349722.6987 11.2724 11.6313 PRESSURE: 48602500 -319.831 319.833 -105.869 319.833 29.8452 246.891 -105.869 246.891 -323.383 GPRESSURE: 48602500 -51.6281 231.394 -165.113 287.207 -177.017 105.248 -27.2465 165.026 -369.674 PRESSAVG: 48602500 16.3968 43.4715 5.74516 43.4715 31.3722 46.6439 5.74516 46.6439 -2.44126 GPRESSAVG: 48602500 18.6774 44.9599 4.57314 40.0804 29.4277 45.2588 8.49587 46.5723 -2.55078 TIMING: 48602500 CPU: 91932.2, 0.00926233/step Wall: 91932.2, 0.00926233/step, 3.59559 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48602500 1900.4738 10562.3861 6914.4414 81.7540 -81365.1655 580.3879 0.0000 0.0000 24530.3838 -36795.3386 311.7353 -61325.7224 -36612.6874 310.8044 -204.4564 -199.4397 351444.1332 15.1093 15.1848 LDB: ============= START OF LOAD BALANCING ============== 91934.7 LDB: ============== END OF LOAD BALANCING =============== 91934.7 LDB: =============== DONE WITH MIGRATION ================ 91934.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91935.1 LDB: Largest compute 3084 load 0.045693 is 14.0% of average load 0.327352 LDB: Average compute 0.011200 is 3.4% of average load 0.327352 LDB: TIME 91935.1 LOAD: AVG 0.327352 MAX 0.357384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91935.1 LOAD: AVG 0.327352 MAX 0.357384 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91935.1 LOAD: AVG 0.327352 MAX 0.345031 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91935.1 LDB: =============== DONE WITH MIGRATION ================ 91935.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48603000 147.718 -343.653 -145.567 -343.653 -722.892 89.8992 -145.567 89.8992 344.602 GPRESSURE: 48603000 -5.44998 -62.216 -177.991 -259.429 -507.03 169.775 -378.678 -78.3501 334.46 PRESSAVG: 48603000 13.2253 16.0144 -54.3882 16.0144 -13.6873 -25.5086 -54.3882 -25.5086 -14.7125 GPRESSAVG: 48603000 10.9524 18.7992 -55.6674 15.5035 -12.4664 -24.813 -56.4331 -24.296 -14.5661 TIMING: 48603000 CPU: 91936.9, 0.00925208/step Wall: 91936.9, 0.00925208/step, 3.59032 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48603000 1852.9745 10418.2707 6906.7428 92.8792 -81183.8014 511.1312 0.0000 0.0000 24455.6222 -36946.1809 310.7852 -61401.8031 -36766.0720 310.4143 -76.8573 -59.3401 349929.2574 -5.0581 -5.3600 PRESSURE: 48603500 -311.468 92.0027 -47.5798 92.0027 -130.705 -322.679 -47.5798 -322.679 146.965 GPRESSURE: 48603500 -329.173 97.234 -0.999917 -20.2307 -94.7343 -323.623 -53.3913 -182.144 231.295 PRESSAVG: 48603500 -15.4555 5.75519 -44.5948 5.75519 17.505 2.42031 -44.5948 2.42031 8.2352 GPRESSAVG: 48603500 -15.7695 1.10963 -45.3402 8.66965 16.3847 1.17908 -44.0559 3.65071 8.76006 TIMING: 48603500 CPU: 91941.5, 0.00921852/step Wall: 91941.5, 0.00921852/step, 3.57602 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48603500 1892.3154 10427.7965 6940.4171 96.0548 -81428.6651 756.8415 0.0000 0.0000 24341.5042 -36973.7355 309.3350 -61315.2397 -36796.3367 310.3490 -98.4027 -64.2041 349891.1078 3.4282 3.1251 PRESSURE: 48604000 401.325 -62.0297 27.6939 -62.0297 359.234 -195.131 27.6939 -195.131 -122.055 GPRESSURE: 48604000 381.721 -36.6893 48.9884 -30.6969 360.456 -223.15 -168.551 -197.311 -73.4455 PRESSAVG: 48604000 37.6698 -21.5035 -22.932 -21.5035 -5.08 -37.7702 -22.932 -37.7702 5.41927 GPRESSAVG: 48604000 36.4919 -18.6207 -23.2702 -22.8041 -4.88222 -38.4736 -22.3525 -39.1212 5.5489 TIMING: 48604000 CPU: 91946.1, 0.0092407/step Wall: 91946.1, 0.00924069/step, 3.58334 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48604000 1854.9741 10392.6561 6907.4814 87.3984 -81640.4774 800.7947 0.0000 0.0000 24641.6361 -36955.5366 313.1491 -61597.1728 -36767.3033 310.2615 212.8346 222.9104 351256.6713 12.6697 12.3862 LDB: ============= START OF LOAD BALANCING ============== 91949.5 LDB: ============== END OF LOAD BALANCING =============== 91949.5 LDB: =============== DONE WITH MIGRATION ================ 91949.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91949.8 LDB: Largest compute 454 load 0.046005 is 14.0% of average load 0.329425 LDB: Average compute 0.011260 is 3.4% of average load 0.329425 LDB: TIME 91949.8 LOAD: AVG 0.329425 MAX 0.356576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91949.8 LOAD: AVG 0.329425 MAX 0.356576 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91949.8 LOAD: AVG 0.329425 MAX 0.347293 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91949.8 LDB: =============== DONE WITH MIGRATION ================ 91949.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48604500 -66.0927 -238.265 -182.297 -238.265 242.307 -102.237 -182.297 -102.237 198.934 GPRESSURE: 48604500 27.8945 -221.614 -132.459 -195.971 179.728 -133.747 -185.72 8.93462 167.101 PRESSAVG: 48604500 49.5436 -4.68981 -28.3132 -4.68981 -81.0664 2.57075 -28.3132 2.57075 9.93228 GPRESSAVG: 48604500 49.0289 -3.60244 -28.0675 -2.30486 -82.961 3.08488 -27.4035 2.93461 9.39312 TIMING: 48604500 CPU: 91950.7, 0.00924126/step Wall: 91950.7, 0.00924126/step, 3.58227 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48604500 1871.1525 10541.5164 6882.7329 97.6693 -81364.8699 767.0993 0.0000 0.0000 24230.5833 -36974.1162 307.9254 -61204.6995 -36783.0051 310.3385 125.0494 124.9080 351041.4733 -7.1968 -8.1797 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 277.948 -331.789 127.211 -331.789 -151.519 199.654 127.211 199.654 188.021 GPRESSURE: 48605000 213.32 -292.406 117.244 -249.392 34.866 149.887 84.5896 243.761 85.2028 PRESSAVG: 48605000 99.3261 -15.2388 13.5342 -15.2388 -81.7146 -34.8387 13.5342 -34.8387 -12.2654 GPRESSAVG: 48605000 100.497 -14.7996 13.0154 -15.4096 -82.699 -34.6327 12.3683 -37.0682 -12.9564 TIMING: 48605000 CPU: 91955.3, 0.00926691/step Wall: 91955.3, 0.00926691/step, 3.59093 hours remaining, 3950.980469 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: 48605000 1898.5580 10433.4656 6932.9494 108.0288 -81247.2114 621.5698 0.0000 0.0000 24427.6100 -36825.0298 310.4292 -61252.6398 -36645.4802 310.2954 104.8164 111.1297 350218.1700 1.7820 1.6138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48605000 PRESSURE: 48605500 -45.999 -358.308 235.775 -358.308 506.889 -295.597 235.775 -295.597 173.67 GPRESSURE: 48605500 -116.064 -186.462 258.709 -458.812 506.985 -315.499 -93.5556 -162.761 280.894 PRESSAVG: 48605500 -2.45347 -36.2198 -8.68056 -36.2198 -22.1147 -34.9789 -8.68056 -34.9789 19.4218 GPRESSAVG: 48605500 -1.96872 -36.3921 -6.99816 -35.0159 -22.1596 -35.2493 -7.53618 -35.1736 17.9507 TIMING: 48605500 CPU: 91960, 0.00926496/step Wall: 91960, 0.00926496/step, 3.58888 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48605500 1898.3782 10466.5819 6908.1963 91.3370 -81424.0692 774.9793 0.0000 0.0000 24314.7050 -36969.8915 308.9944 -61284.5965 -36788.4911 311.0052 211.5202 223.9386 351298.3672 -1.7155 -2.0592 LDB: ============= START OF LOAD BALANCING ============== 91964.3 LDB: ============== END OF LOAD BALANCING =============== 91964.3 LDB: =============== DONE WITH MIGRATION ================ 91964.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91964.7 LDB: Largest compute 3084 load 0.046670 is 14.2% of average load 0.329128 LDB: Average compute 0.011227 is 3.4% of average load 0.329128 LDB: TIME 91964.7 LOAD: AVG 0.329128 MAX 0.356149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91964.7 LOAD: AVG 0.329128 MAX 0.356149 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91964.7 LOAD: AVG 0.329128 MAX 0.34665 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91964.7 LDB: =============== DONE WITH MIGRATION ================ 91964.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48606000 -523.686 94.1643 88.3599 94.1643 -332.794 -162.775 88.3599 -162.775 -364.449 GPRESSURE: 48606000 -355.836 44.2317 91.2586 113.243 -444.882 -291.343 -73.3008 -81.4164 -328.304 PRESSAVG: 48606000 17.0838 -25.722 -28.0657 -25.722 -23.7463 -37.7979 -28.0657 -37.7979 -19.0108 GPRESSAVG: 48606000 17.103 -26.7085 -31.1481 -24.3954 -23.986 -38.6378 -26.7902 -37.4458 -18.3873 TIMING: 48606000 CPU: 91964.6, 0.0092783/step Wall: 91964.6, 0.0092783/step, 3.59276 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48606000 1942.3704 10634.5798 6892.2932 89.1162 -81137.0739 530.8241 0.0000 0.0000 24233.0990 -36814.7912 307.9574 -61047.8902 -36643.5455 309.9851 -406.9764 -376.3407 350920.9373 -8.5578 -8.4234 PRESSURE: 48606500 -366.267 141.475 -39.9013 141.475 -173.819 101.007 -39.9013 101.007 -503.156 GPRESSURE: 48606500 -467.14 130.551 0.106115 216.418 -120.65 132.785 -290.369 5.15387 -426.285 PRESSAVG: 48606500 43.1214 -9.21003 43.3268 -9.21003 -22.3605 -45.8857 43.3268 -45.8857 5.42112 GPRESSAVG: 48606500 42.808 -10.9898 42.564 -10.8853 -20.1463 -47.284 40.8635 -47.4105 5.14087 TIMING: 48606500 CPU: 91969.3, 0.00929329/step Wall: 91969.3, 0.00929329/step, 3.59728 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48606500 1977.9066 10567.0813 6905.4081 93.1746 -81442.8116 602.5782 0.0000 0.0000 24462.3194 -36834.3435 310.8703 -61296.6629 -36655.9994 310.7567 -347.7472 -338.0251 350719.2831 8.7273 9.2675 PRESSURE: 48607000 2.82941 -21.857 24.6575 -21.857 -74.002 -173.588 24.6575 -173.588 -29.1706 GPRESSURE: 48607000 -28.9441 -29.3384 151.387 -72.4449 66.3748 -174.906 -52.1404 -120.728 -42.3893 PRESSAVG: 48607000 31.4361 -1.05445 -31.6876 -1.05445 -72.7309 7.77158 -31.6876 7.77157 -29.4061 GPRESSAVG: 48607000 32.934 -0.398361 -30.7302 -0.110133 -72.8249 7.09936 -30.5283 5.95509 -29.9713 TIMING: 48607000 CPU: 91973.9, 0.0093127/step Wall: 91973.9, 0.0093127/step, 3.6035 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48607000 1892.5693 10472.6770 6923.6135 81.2595 -81611.5652 743.5462 0.0000 0.0000 24542.6251 -36955.2745 311.8909 -61497.8997 -36779.2317 311.0136 -33.4477 -1.6529 350316.0483 -23.5669 -23.2874 LDB: ============= START OF LOAD BALANCING ============== 91979.2 LDB: ============== END OF LOAD BALANCING =============== 91979.2 LDB: =============== DONE WITH MIGRATION ================ 91979.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91979.5 LDB: Largest compute 3083 load 0.043600 is 13.2% of average load 0.329307 LDB: Average compute 0.011217 is 3.4% of average load 0.329307 LDB: TIME 91979.5 LOAD: AVG 0.329307 MAX 0.351963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91979.5 LOAD: AVG 0.329307 MAX 0.351963 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91979.5 LOAD: AVG 0.329307 MAX 0.347099 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91979.5 LDB: =============== DONE WITH MIGRATION ================ 91979.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48607500 513.617 82.3199 -177.173 82.3199 305.97 225.469 -177.173 225.469 419.901 GPRESSURE: 48607500 412.297 39.5545 -124.303 -82.6738 344.295 185.12 -84.1533 199.096 536.248 PRESSAVG: 48607500 15.8118 23.2464 -64.9704 23.2464 -46.0849 4.39417 -64.9704 4.39417 8.15678 GPRESSAVG: 48607500 15.4842 24.9469 -66.1147 24.5055 -45.5761 0.737424 -65.6949 6.36634 9.74433 TIMING: 48607500 CPU: 91978.6, 0.00928815/step Wall: 91978.6, 0.00928815/step, 3.59271 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48607500 1910.1682 10436.0612 6891.5708 95.5376 -81759.2609 843.6086 0.0000 0.0000 24269.1165 -37313.1982 308.4151 -61582.3146 -37142.3486 309.4379 413.1627 430.9466 349292.0145 -7.3721 -6.7825 PRESSURE: 48608000 481.8 -55.3783 -439.592 -55.3783 19.5349 -210.091 -439.592 -210.091 -106.051 GPRESSURE: 48608000 524.758 -106.913 -431.357 -117.899 155.289 -253.172 -459.245 -99.3883 -230.408 PRESSAVG: 48608000 22.113 27.2324 -43.7356 27.2324 -2.22272 18.4926 -43.7356 18.4926 8.93739 GPRESSAVG: 48608000 22.6583 25.7657 -44.725 29.017 -3.09619 20.8472 -41.8175 19.4066 8.76006 TIMING: 48608000 CPU: 91983.2, 0.00929029/step Wall: 91983.2, 0.00929029/step, 3.59224 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48608000 1895.7267 10475.6544 6870.8147 92.1969 -81456.4083 692.3435 0.0000 0.0000 24457.0674 -36972.6048 310.8036 -61429.6721 -36799.9777 310.1424 131.7615 149.8794 350801.1002 9.6092 9.4407 PRESSURE: 48608500 -465.089 77.3009 -178.467 77.3009 275.42 -75.1287 -178.467 -75.1287 -242.472 GPRESSURE: 48608500 -284.158 147.625 -239.684 7.75375 131.767 -39.5949 -16.4812 -32.8577 -199.304 PRESSAVG: 48608500 12.0404 -10.8135 -30.6042 -10.8135 1.01157 17.4548 -30.6042 17.4548 -13.767 GPRESSAVG: 48608500 11.0157 -7.74401 -30.5806 -11.8766 0.596451 17.3995 -30.1546 17.6907 -12.9212 TIMING: 48608500 CPU: 91987.9, 0.00929466/step Wall: 91987.9, 0.00929466/step, 3.59264 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48608500 1918.1137 10411.8085 6919.2107 94.3027 -81348.5690 429.4443 0.0000 0.0000 24492.7488 -37082.9403 311.2570 -61575.6891 -36918.1437 310.0661 -144.0473 -117.2318 349882.9734 -0.2383 -0.4363 LDB: ============= START OF LOAD BALANCING ============== 91994 LDB: ============== END OF LOAD BALANCING =============== 91994 LDB: =============== DONE WITH MIGRATION ================ 91994 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91994.4 LDB: Largest compute 3083 load 0.043707 is 13.3% of average load 0.328527 LDB: Average compute 0.011212 is 3.4% of average load 0.328527 LDB: TIME 91994.4 LOAD: AVG 0.328527 MAX 0.359413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 91994.4 LOAD: AVG 0.328527 MAX 0.359413 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 91994.4 LOAD: AVG 0.328527 MAX 0.345274 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 91994.4 LDB: =============== DONE WITH MIGRATION ================ 91994.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48609000 904.082 -234.045 -3.19362 -234.045 203.577 266.065 -3.19362 266.065 506.691 GPRESSURE: 48609000 856.853 -137.087 127.932 -332.146 283.725 259.845 88.2764 307.656 501.566 PRESSAVG: 48609000 5.02856 73.1579 15.7842 73.1579 -7.61718 50.484 15.7842 50.484 41.4545 GPRESSAVG: 48609000 2.67987 71.5679 14.7597 74.6791 -6.58677 51.089 13.5128 49.2198 42.179 TIMING: 48609000 CPU: 91992.5, 0.00933652/step Wall: 91992.5, 0.00933652/step, 3.60753 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48609000 1865.6066 10362.9348 6953.1146 89.6482 -81679.4239 903.2800 0.0000 0.0000 24358.9961 -37145.8436 309.5573 -61504.8396 -36971.7425 309.7371 538.1169 547.3814 349988.9571 12.9553 12.7574 PRESSURE: 48609500 -790.686 161.386 376.565 161.386 50.3402 59.8869 376.565 59.8869 -231.52 GPRESSURE: 48609500 -708.248 360.007 373.057 194.214 145.867 -165.029 386.284 188.737 -266.893 PRESSAVG: 48609500 -0.585224 38.8754 8.83696 38.8754 7.55168 39.8195 8.83696 39.8195 13.2035 GPRESSAVG: 48609500 -0.372847 39.4817 8.08759 40.0291 6.77973 39.1656 9.77776 39.3376 11.4628 TIMING: 48609500 CPU: 91997.1, 0.00922747/step Wall: 91997.1, 0.00922747/step, 3.56411 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48609500 1861.0384 10476.6746 6902.7387 82.2175 -81736.5235 673.6490 0.0000 0.0000 24361.8508 -37378.3545 309.5936 -61740.2053 -37214.5423 308.8190 -323.9553 -276.4248 349223.4320 6.7233 5.9566 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 414.282 107.129 -154.256 107.129 329.73 -6.73392 -154.256 -6.73392 186.354 GPRESSURE: 48610000 417.814 123.396 -215.231 227.069 420.184 -158.977 -139.637 -50.4208 154.404 PRESSAVG: 48610000 7.02906 24.6718 31.4224 24.6718 -9.73686 27.3274 31.4224 27.3274 0.102717 GPRESSAVG: 48610000 5.97391 23.5558 29.4283 24.0063 -10.4296 26.8849 30.2457 27.2158 2.1047 TIMING: 48610000 CPU: 92001.8, 0.00936264/step Wall: 92001.8, 0.00936264/step, 3.61502 hours remaining, 3950.980469 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: 48610000 1852.3298 10462.3774 6905.5335 88.7575 -81696.5084 703.3640 0.0000 0.0000 24352.6526 -37331.4936 309.4767 -61684.1462 -37149.6420 308.6079 310.1220 330.8005 350283.5937 -0.8684 -0.7837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48610000 PRESSURE: 48610500 -12.848 19.6869 -451.263 19.6869 622.606 -126.676 -451.263 -126.676 194.252 GPRESSURE: 48610500 -89.748 82.271 -197.413 60.27 712.482 -196.821 -408.992 10.9807 237.358 PRESSAVG: 48610500 1.11844 51.929 -53.2165 51.929 -13.8151 44.0997 -53.2165 44.0997 3.57737 GPRESSAVG: 48610500 1.47772 52.9842 -53.1538 51.7623 -13.3202 46.3637 -52.0923 41.9045 4.9022 TIMING: 48610500 CPU: 92006.4, 0.00924812/step Wall: 92006.4, 0.00924812/step, 3.56952 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48610500 1875.4012 10509.0014 6805.5236 89.0286 -81416.8336 611.6826 0.0000 0.0000 24299.3150 -37226.8811 308.7989 -61526.1961 -37055.0740 308.6241 268.0035 286.6975 351058.7321 -3.0398 -2.3134 LDB: ============= START OF LOAD BALANCING ============== 92008.9 LDB: ============== END OF LOAD BALANCING =============== 92008.9 LDB: =============== DONE WITH MIGRATION ================ 92008.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92009.3 LDB: Largest compute 3083 load 0.046026 is 14.0% of average load 0.329008 LDB: Average compute 0.011218 is 3.4% of average load 0.329008 LDB: TIME 92009.3 LOAD: AVG 0.329008 MAX 0.355045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92009.3 LOAD: AVG 0.329008 MAX 0.355045 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92009.3 LOAD: AVG 0.329008 MAX 0.346697 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92009.3 LDB: =============== DONE WITH MIGRATION ================ 92009.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48611000 -270.766 93.9155 303.255 93.9155 -80.6096 -571.253 303.255 -571.253 148.219 GPRESSURE: 48611000 -146.566 204.569 175.471 217.031 -98.8473 -484.073 144.396 -444.809 151.779 PRESSAVG: 48611000 5.84494 37.6872 -8.05446 37.6872 33.1263 14.3982 -8.05446 14.3982 -6.63774 GPRESSAVG: 48611000 4.39211 38.8312 -8.08581 39.0272 33.7083 12.8717 -6.11709 14.0285 -6.97479 TIMING: 48611000 CPU: 92011.1, 0.00926239/step Wall: 92011.1, 0.00926239/step, 3.57374 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48611000 1891.2743 10501.5330 6826.7247 89.4481 -81641.9098 748.1779 0.0000 0.0000 24364.3645 -37220.3874 309.6255 -61584.7519 -37046.4798 309.9479 -67.7189 -31.2116 350524.0898 10.7778 10.3752 PRESSURE: 48611500 -117.56 -304.443 80.2508 -304.443 2.48984 288.449 80.2508 288.449 331.877 GPRESSURE: 48611500 -146.78 -215.821 142.001 -135.165 49.7909 162.757 32.7744 182.435 353.065 PRESSAVG: 48611500 23.5776 45.7408 -56.9638 45.7408 -14.5164 31.0334 -56.9638 31.0334 -18.1426 GPRESSAVG: 48611500 24.6353 47.0106 -56.7432 46.1402 -13.4385 30.8058 -54.4264 32.1091 -17.8305 TIMING: 48611500 CPU: 92015.7, 0.00924249/step Wall: 92015.7, 0.00924249/step, 3.56478 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48611500 1937.6582 10504.4586 6900.3779 97.9898 -81571.9592 700.0264 0.0000 0.0000 24476.1614 -36955.2869 311.0462 -61431.4484 -36776.7778 310.5642 72.2689 85.3588 350046.2941 -3.0272 -2.2112 PRESSURE: 48612000 -286.502 36.0108 -313.436 36.0108 -604.237 147.084 -313.436 147.084 -164.634 GPRESSURE: 48612000 -305.597 89.3704 -224.606 -46.7105 -532.503 125.745 -201.443 139.793 -148.882 PRESSAVG: 48612000 -55.3029 78.5418 -15.3578 78.5418 10.3221 -3.00689 -15.3578 -3.00689 -4.80051 GPRESSAVG: 48612000 -55.1615 76.2184 -14.5564 78.2489 10.7938 -2.39165 -14.8341 -2.69182 -4.67918 TIMING: 48612000 CPU: 92020.3, 0.00925252/step Wall: 92020.3, 0.00925252/step, 3.56736 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48612000 1901.8696 10450.6544 6916.2174 86.7301 -81410.0309 686.9302 0.0000 0.0000 24387.4797 -36980.1495 309.9193 -61367.6293 -36808.1150 310.3719 -351.7908 -328.9942 351037.0396 -16.5938 -16.3489 LDB: ============= START OF LOAD BALANCING ============== 92023.7 LDB: ============== END OF LOAD BALANCING =============== 92023.7 LDB: =============== DONE WITH MIGRATION ================ 92023.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92024.1 LDB: Largest compute 1272 load 0.042414 is 12.9% of average load 0.328076 LDB: Average compute 0.011194 is 3.4% of average load 0.328076 LDB: TIME 92024.1 LOAD: AVG 0.328076 MAX 0.35938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92024.1 LOAD: AVG 0.328076 MAX 0.35938 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92024.1 LOAD: AVG 0.328076 MAX 0.34586 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92024.1 LDB: =============== DONE WITH MIGRATION ================ 92024.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48612500 -234.481 -14.974 -253.177 -14.974 -135.812 380.298 -253.177 380.298 -236.616 GPRESSURE: 48612500 -234.417 115.468 -111.324 -98.9518 -164.826 338.284 -205.137 309.601 -138.334 PRESSAVG: 48612500 7.70386 45.7178 -5.17154 45.7178 -19.9062 -25.3015 -5.17154 -25.3015 -45.4802 GPRESSAVG: 48612500 8.17789 46.517 -4.4489 43.7898 -21.3882 -24.7194 -5.84614 -25.6121 -45.826 TIMING: 48612500 CPU: 92025, 0.0092886/step Wall: 92025, 0.0092886/step, 3.57998 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48612500 1940.1941 10400.8823 6903.6283 91.9054 -81345.4151 667.5655 0.0000 0.0000 24309.8292 -37031.4103 308.9325 -61341.2395 -36851.8907 310.0885 -202.3030 -179.1924 351647.3844 -19.2275 -19.6788 PRESSURE: 48613000 -295.914 -247.308 -27.0702 -247.308 -498.143 5.23508 -27.0702 5.23508 343.43 GPRESSURE: 48613000 -260.136 -225.052 -3.86556 -115.384 -474.887 110.849 -151.476 -174.966 392.462 PRESSAVG: 48613000 23.3516 -6.63795 -53.5172 -6.63795 -11.3794 -16.9134 -53.5172 -16.9134 24.0778 GPRESSAVG: 48613000 22.8039 -7.80678 -53.156 -5.30147 -10.643 -18.4889 -53.9513 -16.1004 23.2133 TIMING: 48613000 CPU: 92029.6, 0.00928428/step Wall: 92029.6, 0.00928428/step, 3.57703 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48613000 1895.8916 10478.8400 6879.9662 83.1515 -81316.3781 563.7964 0.0000 0.0000 24244.6978 -37170.0345 308.1048 -61414.7323 -36995.9711 309.7293 -150.2087 -114.1868 351118.0809 12.0166 11.7914 PRESSURE: 48613500 302.525 507.815 269.905 507.815 53.6885 -23.6311 269.905 -23.6311 -18.2513 GPRESSURE: 48613500 370.502 439.123 206.51 441.696 47.2805 -132.933 248.762 16.2657 -98.7415 PRESSAVG: 48613500 18.7021 30.2386 58.4572 30.2386 -37.8228 -38.3398 58.4572 -38.3398 -0.132596 GPRESSAVG: 48613500 19.0193 29.1023 58.75 28.5923 -37.971 -37.2084 58.6737 -37.874 -0.669812 TIMING: 48613500 CPU: 92034.2, 0.00928422/step Wall: 92034.2, 0.00928422/step, 3.57571 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48613500 1872.8101 10552.0632 6902.9185 93.2868 -81322.7807 728.4198 0.0000 0.0000 24356.2422 -36817.0400 309.5223 -61173.2822 -36631.5854 310.2954 112.6539 106.3470 350534.5771 -6.4178 -6.5405 LDB: ============= START OF LOAD BALANCING ============== 92038.6 LDB: ============== END OF LOAD BALANCING =============== 92038.6 LDB: =============== DONE WITH MIGRATION ================ 92038.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92039 LDB: Largest compute 216 load 0.043091 is 13.2% of average load 0.327569 LDB: Average compute 0.011203 is 3.4% of average load 0.327569 LDB: TIME 92039 LOAD: AVG 0.327569 MAX 0.353884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92039 LOAD: AVG 0.327569 MAX 0.353884 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92039 LOAD: AVG 0.327569 MAX 0.345335 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92039 LDB: =============== DONE WITH MIGRATION ================ 92039 Info: useSync: 1 useProxySync: 0 PRESSURE: 48614000 -159.985 -58.5953 23.6392 -58.5953 -430.248 93.059 23.6392 93.059 127.402 GPRESSURE: 48614000 -124.583 125.853 -157.399 -108.076 -378.761 -133.876 37.8617 73.5601 152.197 PRESSAVG: 48614000 26.7476 48.5763 19.2407 48.5763 -49.3524 -8.87406 19.2407 -8.87406 7.04072 GPRESSAVG: 48614000 26.1074 49.726 19.6612 48.2386 -50.5918 -7.66983 16.6289 -7.95805 8.5531 TIMING: 48614000 CPU: 92038.9, 0.00937293/step Wall: 92038.9, 0.00937293/step, 3.60858 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48614000 1861.1114 10501.3382 6894.5204 84.4353 -81100.6517 563.2489 0.0000 0.0000 24431.3897 -36764.6078 310.4773 -61195.9975 -36578.4596 311.4075 -154.2770 -117.0489 350826.6972 -5.1880 -5.3104 PRESSURE: 48614500 -170.876 16.1901 -188.658 16.1901 -291.421 58.2049 -188.658 58.2049 178.415 GPRESSURE: 48614500 -87.2245 64.8064 -213.411 60.8904 -304.616 26.7508 -189.783 -118.625 149.785 PRESSAVG: 48614500 24.1358 38.3314 -25.6352 38.3314 -17.6576 18.0389 -25.6352 18.0389 21.7213 GPRESSAVG: 48614500 24.3886 37.8841 -24.5376 40.7993 -17.9092 18.1997 -25.5925 18.5508 19.7278 TIMING: 48614500 CPU: 92043.6, 0.00925579/step Wall: 92043.6, 0.00925579/step, 3.56219 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48614500 1902.5276 10436.0257 6938.8752 88.3664 -81445.2279 626.2216 0.0000 0.0000 24408.9790 -37044.2323 310.1925 -61453.2113 -36866.8594 310.8575 -94.6274 -80.6851 351626.0469 9.3998 8.7357 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 -280.874 23.3632 203.837 23.3632 -494.577 -327.506 203.837 -327.506 -358.825 GPRESSURE: 48615000 -288.938 143.723 266.751 22.3185 -326.245 -185.172 182.831 -165.23 -413.522 PRESSAVG: 48615000 -23.6953 57.5288 -24.1816 57.5288 16.876 -38.3572 -24.1816 -38.3572 8.01163 GPRESSAVG: 48615000 -24.0128 55.6345 -25.2511 55.4304 15.3227 -38.8893 -24.1446 -39.5491 7.39353 TIMING: 48615000 CPU: 92048.2, 0.00924848/step Wall: 92048.2, 0.00924848/step, 3.55809 hours remaining, 3950.980469 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: 48615000 1952.9263 10276.1004 6939.1612 98.0824 -81567.6163 793.0559 0.0000 0.0000 24417.6700 -37090.6202 310.3029 -61508.2902 -36919.3802 309.9524 -378.0920 -342.9015 351122.4844 0.3974 -0.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48615000 LDB: ============= START OF LOAD BALANCING ============== 92053.4 LDB: ============== END OF LOAD BALANCING =============== 92053.4 LDB: =============== DONE WITH MIGRATION ================ 92053.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92053.8 LDB: Largest compute 3084 load 0.042396 is 12.9% of average load 0.329196 LDB: Average compute 0.011218 is 3.4% of average load 0.329196 LDB: TIME 92053.8 LOAD: AVG 0.329196 MAX 0.356565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92053.8 LOAD: AVG 0.329196 MAX 0.356565 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92053.8 LOAD: AVG 0.329196 MAX 0.346975 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92053.8 LDB: =============== DONE WITH MIGRATION ================ 92053.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48615500 -182.685 -42.6656 240.9 -42.6656 -71.2606 47.9684 240.9 47.9684 -271.997 GPRESSURE: 48615500 -87.7159 -37.4506 140.264 -68.7453 -0.756674 242.292 53.3537 -73.8167 -319.992 PRESSAVG: 48615500 2.04229 27.3965 13.8315 27.3965 -26.8067 7.17819 13.8315 7.17819 22.5094 GPRESSAVG: 48615500 1.15285 27.3456 11.9246 26.6657 -25.9636 7.93625 13.524 6.90098 21.9959 TIMING: 48615500 CPU: 92052.8, 0.00926116/step Wall: 92052.8, 0.00926116/step, 3.56169 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48615500 1919.6488 10526.3407 6919.8349 88.8601 -81269.7973 495.8283 0.0000 0.0000 24268.0240 -37051.2604 308.4012 -61319.2845 -36871.0225 309.3587 -175.3141 -136.1548 350797.6773 -0.7517 -0.9383 PRESSURE: 48616000 -102.629 48.3565 -90.8278 48.3565 311.679 -231.021 -90.8278 -231.021 -224.835 GPRESSURE: 48616000 -115.246 154.745 -190.966 -70.9261 299.851 -275.847 -256.384 -251.266 -129.239 PRESSAVG: 48616000 4.07476 -33.1802 12.0091 -33.1802 1.00316 -41.8066 12.0091 -41.8066 7.43802 GPRESSAVG: 48616000 3.52796 -32.6824 12.5946 -34.642 0.774598 -43.3384 10.8717 -42.3501 8.75147 TIMING: 48616000 CPU: 92057.5, 0.00928036/step Wall: 92057.5, 0.00928036/step, 3.56778 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48616000 1919.3827 10653.3566 6850.5867 100.0438 -81660.7520 771.1195 0.0000 0.0000 24516.5218 -36849.7410 311.5591 -61366.2628 -36676.5496 309.5942 -5.2617 18.4556 350111.9838 4.1720 4.3513 PRESSURE: 48616500 322.329 -231.854 44.2592 -231.854 130.108 582.642 44.2592 582.642 152.387 GPRESSURE: 48616500 331.487 -158.815 -11.1858 -264.305 147.81 367.463 -11.0631 342.213 172.514 PRESSAVG: 48616500 -11.8368 91.1185 -15.9364 91.1185 59.9341 6.39523 -15.9364 6.39523 9.57415 GPRESSAVG: 48616500 -11.6785 91.3899 -16.425 89.8453 60.6297 7.20381 -16.7808 4.38114 9.19881 TIMING: 48616500 CPU: 92062.1, 0.00933586/step Wall: 92062.1, 0.00933586/step, 3.58782 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48616500 1897.1810 10503.5648 6934.2993 83.7963 -81614.0654 883.3441 0.0000 0.0000 24215.6749 -37096.2051 307.7359 -61311.8800 -36918.2515 310.2966 201.6080 217.2704 349425.8682 19.2238 19.3834 LDB: ============= START OF LOAD BALANCING ============== 92068.3 LDB: ============== END OF LOAD BALANCING =============== 92068.3 LDB: =============== DONE WITH MIGRATION ================ 92068.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92068.7 LDB: Largest compute 454 load 0.043838 is 13.3% of average load 0.328834 LDB: Average compute 0.011267 is 3.4% of average load 0.328834 LDB: TIME 92068.7 LOAD: AVG 0.328834 MAX 0.353604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92068.7 LOAD: AVG 0.328834 MAX 0.353604 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92068.7 LOAD: AVG 0.328834 MAX 0.346337 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92068.7 LDB: =============== DONE WITH MIGRATION ================ 92068.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48617000 22.5352 7.30475 -255.429 7.30475 25.213 367.396 -255.429 367.396 66.8597 GPRESSURE: 48617000 85.909 -108.663 -322.375 -117.911 69.6001 324.361 -296.364 283.009 68.3494 PRESSAVG: 48617000 -22.3092 74.4846 -62.1777 74.4846 -27.3876 31.9843 -62.1777 31.9843 -13.719 GPRESSAVG: 48617000 -21.7815 75.0417 -60.6487 75.9401 -26.1493 32.4089 -63.464 31.9294 -12.186 TIMING: 48617000 CPU: 92066.8, 0.00931664/step Wall: 92066.8, 0.00931664/step, 3.57914 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48617000 1931.2213 10329.6689 6874.0231 90.8152 -81265.7074 444.1711 0.0000 0.0000 24254.6462 -37341.1615 308.2312 -61595.8078 -37162.9009 308.9635 38.2026 74.6195 350050.9300 -21.1386 -20.0390 PRESSURE: 48617500 447.798 47.0156 -320.181 47.0156 349.643 97.6586 -320.181 97.6586 -174.275 GPRESSURE: 48617500 606.799 91.1083 -485.969 -68.5814 264.772 137.53 -272.001 190.421 -126.641 PRESSAVG: 48617500 38.8093 33.9799 -27.9187 33.9799 -4.29661 -20.3398 -27.9187 -20.3398 -8.32383 GPRESSAVG: 48617500 38.9675 34.4566 -29.0793 34.5682 -4.23633 -20.6929 -26.4276 -19.1833 -8.27381 TIMING: 48617500 CPU: 92071.4, 0.00929512/step Wall: 92071.4, 0.00929512/step, 3.56958 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48617500 1934.8722 10467.5638 6880.5408 90.8156 -82119.8281 980.0445 0.0000 0.0000 24331.0917 -37434.8996 309.2027 -61765.9913 -37253.9353 308.2828 207.7218 248.3100 350119.5073 8.7296 8.8191 PRESSURE: 48618000 -114.055 224.697 125.32 224.697 -427.433 -80.3939 125.32 -80.3939 -123.128 GPRESSURE: 48618000 30.8204 346.359 -51.338 188.864 -505.12 -104.633 164.864 -18.632 -136.211 PRESSAVG: 48618000 7.19326 6.37425 16.7672 6.37425 21.6198 -20.3116 16.7672 -20.3116 0.227321 GPRESSAVG: 48618000 7.78936 5.21698 17.9374 5.07462 20.232 -20.1668 17.9646 -20.02 1.01433 TIMING: 48618000 CPU: 92076.1, 0.00930077/step Wall: 92076.1, 0.00930078/step, 3.57046 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48618000 1861.6503 10410.3462 6903.5016 86.1671 -81328.8804 642.0348 0.0000 0.0000 24348.5795 -37076.6008 309.4249 -61425.1803 -36892.2555 308.5888 -221.5384 -203.5034 350990.9826 9.6801 9.6785 PRESSURE: 48618500 43.4546 83.1173 371.577 83.1173 -114.112 236.671 371.577 236.671 404.879 GPRESSURE: 48618500 35.6607 133.176 485.337 66.5761 -146.049 122.057 324.952 263.114 443.65 PRESSAVG: 48618500 -4.90369 40.0626 72.2086 40.0626 -43.4094 23.9875 72.2086 23.9875 2.50039 GPRESSAVG: 48618500 -4.70116 41.0158 70.5076 39.7057 -40.4851 22.0203 72.939 24.249 2.13735 TIMING: 48618500 CPU: 92080.7, 0.00924211/step Wall: 92080.7, 0.00924211/step, 3.54666 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48618500 1902.4208 10391.1869 6943.0962 105.9240 -81526.1061 813.1128 0.0000 0.0000 24516.7255 -36853.6400 311.5617 -61370.3654 -36663.2850 309.7763 111.4075 111.0873 349688.9079 -15.2709 -14.3497 LDB: ============= START OF LOAD BALANCING ============== 92083.2 LDB: ============== END OF LOAD BALANCING =============== 92083.2 LDB: =============== DONE WITH MIGRATION ================ 92083.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92083.5 LDB: Largest compute 3084 load 0.041373 is 12.6% of average load 0.328689 LDB: Average compute 0.011213 is 3.4% of average load 0.328689 LDB: TIME 92083.5 LOAD: AVG 0.328689 MAX 0.355646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92083.5 LOAD: AVG 0.328689 MAX 0.355646 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92083.5 LOAD: AVG 0.328689 MAX 0.345855 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92083.6 LDB: =============== DONE WITH MIGRATION ================ 92083.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48619000 27.7596 195.399 -139.021 195.399 386.462 -204.107 -139.021 -204.107 435.489 GPRESSURE: 48619000 114.652 54.288 -66.8727 223.843 341.032 -104.073 68.5142 -87.1577 438.186 PRESSAVG: 48619000 17.4684 8.07342 20.3991 8.07342 -14.0582 -23.5977 20.3991 -23.5977 12.5166 GPRESSAVG: 48619000 17.7356 6.32278 19.1591 6.08596 -13.1188 -22.6561 21.3221 -25.2891 11.8718 TIMING: 48619000 CPU: 92085.3, 0.00922824/step Wall: 92085.3, 0.00922824/step, 3.54006 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48619000 1888.9890 10434.8408 6898.5507 88.1358 -81686.8224 1047.9266 0.0000 0.0000 24465.1787 -36863.2009 310.9067 -61328.3795 -36681.2393 311.3285 283.2370 297.9566 349885.6825 5.3089 5.4962 PRESSURE: 48619500 -446.602 -374.77 -117.122 -374.77 305.323 176.005 -117.122 176.005 80.1549 GPRESSURE: 48619500 -281.243 -338.712 -59.9167 -337.347 230.734 228.149 116.439 172.589 44.4817 PRESSAVG: 48619500 16.2785 20.0437 39.4797 20.0437 -4.76642 -13.5566 39.4797 -13.5566 -3.32957 GPRESSAVG: 48619500 18.7031 22.7947 40.0322 20.1843 -4.03981 -12.7607 39.4776 -12.8502 -4.26064 TIMING: 48619500 CPU: 92089.9, 0.00923273/step Wall: 92089.9, 0.00923273/step, 3.5405 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48619500 1867.1219 10399.1484 6865.7685 96.7227 -81296.4246 679.7526 0.0000 0.0000 24244.2771 -37143.6334 308.0994 -61387.9105 -36962.7257 310.3254 -20.3747 -2.0094 351342.6964 2.7275 3.4676 PRESSURE: 48620000 8.95369 -209.802 -179.574 -209.802 294.94 -59.1314 -179.574 -59.1314 234.234 GPRESSURE: 48620000 180.841 -92.9393 -35.1953 -94.0247 265.74 0.119066 -95.0767 -150.606 175.553 PRESSAVG: 48620000 28.6387 5.87016 -34.7528 5.87016 -8.52269 20.785 -34.7528 20.785 -15.8704 GPRESSAVG: 48620000 27.6498 6.14467 -36.2493 4.80902 -8.61662 20.7441 -31.3838 20.0738 -16.0022 TIMING: 48620000 CPU: 92094.5, 0.00922975/step Wall: 92094.5, 0.00922975/step, 3.53807 hours remaining, 3950.980469 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: 48620000 1854.3998 10358.8863 6880.9692 85.9890 -81279.0919 514.0294 0.0000 0.0000 24402.1415 -37182.6767 310.1056 -61584.8182 -37001.4960 308.8914 179.3759 207.3780 350704.4694 1.4152 1.0103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48620000 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 LDB: ============= START OF LOAD BALANCING ============== 92097.9 LDB: ============== END OF LOAD BALANCING =============== 92097.9 LDB: =============== DONE WITH MIGRATION ================ 92097.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92098.3 LDB: Largest compute 3083 load 0.043844 is 13.4% of average load 0.327777 LDB: Average compute 0.011178 is 3.4% of average load 0.327777 LDB: TIME 92098.3 LOAD: AVG 0.327777 MAX 0.352686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92098.3 LOAD: AVG 0.327777 MAX 0.352686 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92098.3 LOAD: AVG 0.327777 MAX 0.345499 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92098.3 LDB: =============== DONE WITH MIGRATION ================ 92098.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48620500 -424.399 222.755 238.051 222.755 -38.6703 116.435 238.051 116.435 349.747 GPRESSURE: 48620500 -373.746 251.492 138.344 133.602 -75.1633 -135.244 209.316 226.288 393.738 PRESSAVG: 48620500 24.0386 17.54 -6.682 17.54 -19.5239 20.1251 -6.682 20.1251 8.35502 GPRESSAVG: 48620500 25.2729 15.5363 -6.60478 19.3702 -19.1785 20.5655 -8.14334 18.3052 7.53053 TIMING: 48620500 CPU: 92099.2, 0.00931706/step Wall: 92099.2, 0.00931706/step, 3.57024 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48620500 1836.7087 10496.6171 6860.6424 99.4654 -81746.0116 911.3921 0.0000 0.0000 24358.9849 -37182.2010 309.5571 -61541.1859 -37007.8823 309.5934 -37.7743 -18.3904 350406.4361 4.2899 4.5417 PRESSURE: 48621000 -228.191 -217.305 45.2551 -217.305 148.187 -39.4019 45.2551 -39.4019 -359.109 GPRESSURE: 48621000 -261.779 -90.9884 -76.2977 -176.444 213.476 -78.4516 -13.0864 124.777 -293.318 PRESSAVG: 48621000 35.8772 25.4868 -23.6167 25.4868 0.519279 22.0446 -23.6167 22.0446 10.7214 GPRESSAVG: 48621000 36.1251 24.4938 -24.2081 24.1099 1.22913 22.5642 -23.0888 21.999 11.3515 TIMING: 48621000 CPU: 92103.9, 0.00929634/step Wall: 92103.9, 0.00929634/step, 3.56101 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48621000 1926.7250 10505.5148 6886.9230 77.9080 -81376.0834 689.1629 0.0000 0.0000 24461.9997 -36827.8499 310.8663 -61289.8496 -36652.0697 309.9494 -146.3712 -113.8738 351864.6732 15.7060 16.2352 PRESSURE: 48621500 316.134 -79.455 119.121 -79.455 -257.466 210.504 119.121 210.504 -136.015 GPRESSURE: 48621500 330.519 -59.3689 122.01 24.4905 -127.843 110.302 24.0259 144.848 -190.677 PRESSAVG: 48621500 45.1707 -23.7668 4.5167 -23.7668 7.3921 5.23103 4.5167 5.23103 -14.5104 GPRESSAVG: 48621500 45.4093 -21.4042 4.44575 -24.7931 6.34235 6.16906 4.35054 4.74261 -14.5353 TIMING: 48621500 CPU: 92108.5, 0.00932893/step Wall: 92108.5, 0.00932893/step, 3.5722 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48621500 1968.9804 10360.5003 6890.6004 88.2861 -81283.7469 741.6946 0.0000 0.0000 24464.5012 -36769.1840 310.8981 -61233.6851 -36591.4794 310.0387 -25.7825 3.9998 350906.3303 12.6841 12.4054 LDB: ============= START OF LOAD BALANCING ============== 92112.8 LDB: ============== END OF LOAD BALANCING =============== 92112.8 LDB: =============== DONE WITH MIGRATION ================ 92112.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92113.2 LDB: Largest compute 454 load 0.043531 is 13.2% of average load 0.328554 LDB: Average compute 0.011214 is 3.4% of average load 0.328554 LDB: TIME 92113.2 LOAD: AVG 0.328554 MAX 0.349234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92113.2 LOAD: AVG 0.328554 MAX 0.349234 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92113.2 LOAD: AVG 0.328554 MAX 0.346196 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92113.2 LDB: =============== DONE WITH MIGRATION ================ 92113.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48622000 -322.153 -60.4279 -53.8579 -60.4279 386.269 -203.326 -53.8579 -203.326 446.757 GPRESSURE: 48622000 -220.011 35.7414 16.6829 -25.8386 342.494 -142.52 -130.549 -307.715 465.735 PRESSAVG: 48622000 35.6587 -0.525391 16.0173 -0.525391 -21.4694 43.359 16.0173 43.359 12.6904 GPRESSAVG: 48622000 35.7867 -0.707732 13.1243 0.9456 -19.7659 45.6434 15.3586 43.9107 13.1597 TIMING: 48622000 CPU: 92113.2, 0.00928433/step Wall: 92113.2, 0.00928433/step, 3.55384 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48622000 1904.3890 10548.0827 6865.8581 93.0444 -81096.0313 862.2708 0.0000 0.0000 24391.4864 -36430.8999 309.9702 -60822.3863 -36265.9240 312.5864 170.2908 196.0728 351440.5095 8.9599 9.7268 PRESSURE: 48622500 274.448 -209.129 -349.055 -209.129 400.31 110.895 -349.055 110.895 -65.2132 GPRESSURE: 48622500 376.14 -89.4543 -399.235 -20.6432 389.879 -8.54497 -268.379 182.221 -127.905 PRESSAVG: 48622500 54.469 18.5595 -93.327 18.5595 -39.4049 7.9038 -93.327 7.9038 29.3726 GPRESSAVG: 48622500 55.6044 18.5298 -92.4239 18.3599 -40.0428 6.40389 -93.019 8.95757 31.4433 TIMING: 48622500 CPU: 92117.8, 0.00924078/step Wall: 92117.8, 0.00924078/step, 3.53588 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48622500 1928.7894 10430.1676 6832.8684 85.1346 -81197.0578 659.0685 0.0000 0.0000 24420.2864 -36840.7429 310.3362 -61261.0293 -36663.2165 311.2393 203.1818 212.7043 350421.4863 14.8123 15.6683 PRESSURE: 48623000 569.55 -106.499 112.335 -106.499 87.5061 62.796 112.335 62.796 -249.32 GPRESSURE: 48623000 528.335 -46.5511 27.4027 37.1739 105.571 48.7965 111.092 0.591817 -180.916 PRESSAVG: 48623000 13.4455 53.3374 -27.0191 53.3374 36.0111 22.5275 -27.0191 22.5275 -8.71172 GPRESSAVG: 48623000 12.6052 52.6868 -26.9649 54.4664 35.6931 23.8762 -27.2194 21.5382 -9.23022 TIMING: 48623000 CPU: 92122.4, 0.00925925/step Wall: 92122.4, 0.00925925/step, 3.54166 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48623000 1910.9336 10547.2530 6894.5652 85.0572 -81230.2775 754.8946 0.0000 0.0000 24252.6957 -36784.8781 308.2064 -61037.5739 -36611.4586 310.0331 135.9123 150.9968 350937.2325 13.5816 13.0227 LDB: ============= START OF LOAD BALANCING ============== 92127.6 LDB: ============== END OF LOAD BALANCING =============== 92127.6 LDB: =============== DONE WITH MIGRATION ================ 92127.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92128 LDB: Largest compute 3083 load 0.045483 is 13.8% of average load 0.328568 LDB: Average compute 0.011221 is 3.4% of average load 0.328568 LDB: TIME 92128 LOAD: AVG 0.328568 MAX 0.354582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92128 LOAD: AVG 0.328568 MAX 0.354582 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92128 LOAD: AVG 0.328568 MAX 0.345326 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92128 LDB: =============== DONE WITH MIGRATION ================ 92128 Info: useSync: 1 useProxySync: 0 PRESSURE: 48623500 6.00751 -6.68874 -168.007 -6.68874 -279.811 345.114 -168.007 345.114 -78.8944 GPRESSURE: 48623500 153.047 -6.06818 -88.3963 20.9937 -392.662 448.154 -187.879 390.164 -47.7591 PRESSAVG: 48623500 -8.05637 29.478 35.6312 29.478 0.21174 30.6511 35.6312 30.6511 25.0721 GPRESSAVG: 48623500 -10.4264 28.0955 35.4056 29.3291 -1.02438 31.3981 34.1795 32.1487 24.7436 TIMING: 48623500 CPU: 92127, 0.00922556/step Wall: 92127, 0.00922556/step, 3.52749 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48623500 1920.5643 10415.3931 6853.8271 85.7376 -81021.3176 566.5872 0.0000 0.0000 24455.8396 -36723.3689 310.7880 -61179.2085 -36544.0998 310.3039 -117.5660 -95.7914 351490.1507 5.7425 4.4309 PRESSURE: 48624000 388.028 176.523 -283.298 176.523 477.768 27.0188 -283.298 27.0188 -233.738 GPRESSURE: 48624000 348.68 209.705 -51.3604 100.908 430.59 135.188 -102.22 102.426 -100.343 PRESSAVG: 48624000 -2.84945 60.8074 38.389 60.8074 50.4198 42.6878 38.389 42.6878 27.0017 GPRESSAVG: 48624000 -2.9678 61.8959 38.8291 61.5815 50.9602 43.1323 38.8119 41.6349 27.6356 TIMING: 48624000 CPU: 92131.7, 0.00926273/step Wall: 92131.7, 0.00926273/step, 3.54042 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48624000 1880.4404 10347.8230 6884.0788 90.9196 -81366.1086 772.0692 0.0000 0.0000 24531.0189 -36859.7586 311.7434 -61390.7776 -36686.4086 310.5501 210.6858 226.3091 349826.5808 24.8573 25.2093 PRESSURE: 48624500 -222.122 18.8672 128.562 18.8672 -554.973 18.5972 128.562 18.5972 -443.597 GPRESSURE: 48624500 -353.525 264.985 168.781 65.8704 -353.743 110.925 127.094 12.3872 -441.501 PRESSAVG: 48624500 23.2672 93.2442 42.1866 93.2442 -24.0195 34.7062 42.1866 34.7062 0.514877 GPRESSAVG: 48624500 20.8731 92.7568 40.0258 93.6631 -24.7478 37.9983 44.0142 32.7785 1.26205 TIMING: 48624500 CPU: 92136.2, 0.00918266/step Wall: 92136.2, 0.00918266/step, 3.50854 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48624500 1939.9753 10357.0781 6903.7644 96.0070 -81188.1772 583.3789 0.0000 0.0000 24518.5100 -36789.4633 311.5844 -61307.9734 -36621.8444 310.6938 -406.8973 -382.9233 350601.6957 -0.0791 -0.8709 LDB: ============= START OF LOAD BALANCING ============== 92142.4 LDB: ============== END OF LOAD BALANCING =============== 92142.4 LDB: =============== DONE WITH MIGRATION ================ 92142.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92142.7 LDB: Largest compute 1084 load 0.045662 is 13.9% of average load 0.328689 LDB: Average compute 0.011185 is 3.4% of average load 0.328689 LDB: TIME 92142.7 LOAD: AVG 0.328689 MAX 0.351612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92142.7 LOAD: AVG 0.328689 MAX 0.351612 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92142.7 LOAD: AVG 0.328689 MAX 0.346526 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92142.8 LDB: =============== DONE WITH MIGRATION ================ 92142.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48625000 -499.165 13.2473 228.375 13.2473 77.9261 292.678 228.375 292.678 522.86 GPRESSURE: 48625000 -264.993 40.5731 243.16 25.2628 -57.8424 150.163 270.538 66.1749 533.41 PRESSAVG: 48625000 -9.71978 18.5163 6.98284 18.5163 -43.2293 4.85822 6.98284 4.85822 -6.9335 GPRESSAVG: 48625000 -7.82088 19.7793 7.43681 18.3322 -43.8309 2.98642 6.96082 5.88745 -8.32968 TIMING: 48625000 CPU: 92140.9, 0.00921968/step Wall: 92140.9, 0.00921968/step, 3.5214 hours remaining, 3950.980469 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: 48625000 1899.6527 10463.9593 6944.0746 82.6418 -81361.6346 593.5643 0.0000 0.0000 24540.4600 -36837.2819 311.8634 -61377.7419 -36661.0263 310.1812 33.8736 70.1913 352120.0870 -19.9609 -19.9938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48625000 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: 48625500 -211.289 -108.677 63.1006 -108.677 -639.854 -57.8495 63.1006 -57.8495 -563.985 GPRESSURE: 48625500 -209.307 -117.804 172.042 -21.5925 -666.646 -49.8787 -47.6406 47.1337 -490.064 PRESSAVG: 48625500 2.08768 12.8697 4.02776 12.8697 -29.5677 23.8463 4.02776 23.8463 39.2016 GPRESSAVG: 48625500 1.46531 15.2863 4.57017 12.695 -29.7124 24.0854 4.75326 24.1905 41.6856 TIMING: 48625500 CPU: 92145.5, 0.00928901/step Wall: 92145.5, 0.00928901/step, 3.5466 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48625500 1918.5399 10503.2031 6907.8233 88.1230 -81439.7168 720.1928 0.0000 0.0000 24451.6742 -36850.1605 310.7351 -61301.8348 -36675.2490 310.1325 -471.7097 -455.3391 350918.4283 3.9072 4.4795 PRESSURE: 48626000 129.062 -601.794 344.316 -601.794 -249.455 -85.6353 344.316 -85.6353 -108.641 GPRESSURE: 48626000 94.9832 -568.612 336.511 -563.762 -198.365 -112.966 260.173 119.946 -9.26733 PRESSAVG: 48626000 31.9067 -10.0595 -34.7507 -10.0595 -38.7557 10.4004 -34.7507 10.4004 16.9799 GPRESSAVG: 48626000 31.6697 -12.0604 -33.5407 -9.34973 -36.96 11.1923 -33.7684 12.9072 15.1921 TIMING: 48626000 CPU: 92150.1, 0.00925561/step Wall: 92150.1, 0.00925561/step, 3.53256 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48626000 1920.2081 10602.2918 6891.5717 91.8539 -81744.2373 866.0365 0.0000 0.0000 24396.8406 -36975.4347 310.0382 -61372.2753 -36802.5570 310.8389 -76.3444 -37.5496 349710.7937 3.3770 3.3006 PRESSURE: 48626500 -212.062 -232.947 -105.241 -232.947 -282.944 -2.96298 -105.241 -2.96298 -215.287 GPRESSURE: 48626500 -180.55 -200.156 -215.043 -180.393 -276.332 -13.5543 -68.0012 -96.2694 -178.814 PRESSAVG: 48626500 49.1278 29.2603 26.3088 29.2603 12.9022 0.687275 26.3088 0.687275 13.3214 GPRESSAVG: 48626500 47.9214 31.2356 24.8443 28.2319 13.8738 -1.06703 26.6915 0.829261 12.8585 TIMING: 48626500 CPU: 92154.7, 0.00922288/step Wall: 92154.7, 0.00922288/step, 3.51879 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48626500 1891.7611 10453.9075 6953.5659 93.1324 -81536.8136 682.0594 0.0000 0.0000 24155.1788 -37307.2086 306.9672 -61462.3874 -37127.4112 308.8613 -236.7644 -211.8984 350264.1885 25.1172 24.8846 LDB: ============= START OF LOAD BALANCING ============== 92157.2 LDB: ============== END OF LOAD BALANCING =============== 92157.2 LDB: =============== DONE WITH MIGRATION ================ 92157.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92157.6 LDB: Largest compute 3083 load 0.044681 is 13.5% of average load 0.329944 LDB: Average compute 0.011231 is 3.4% of average load 0.329944 LDB: TIME 92157.6 LOAD: AVG 0.329944 MAX 0.351888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92157.6 LOAD: AVG 0.329944 MAX 0.351888 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92157.6 LOAD: AVG 0.329944 MAX 0.347636 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92157.6 LDB: =============== DONE WITH MIGRATION ================ 92157.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48627000 649.814 367.562 141.279 367.562 -96.7248 12.6553 141.279 12.6553 452.221 GPRESSURE: 48627000 627.04 199.38 296.378 355.176 28.1176 -74.8658 83.9157 186.087 413.076 PRESSAVG: 48627000 -24.6356 4.61097 -18.8836 4.61097 25.9244 28.719 -18.8836 28.719 -6.29289 GPRESSAVG: 48627000 -24.9045 4.51146 -17.9644 4.17359 28.603 29.9336 -17.606 28.375 -7.40075 TIMING: 48627000 CPU: 92159.4, 0.00930959/step Wall: 92159.4, 0.00930959/step, 3.55057 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48627000 1927.7017 10400.6301 6889.5677 83.4379 -81670.6733 867.6233 0.0000 0.0000 24381.9594 -37119.7533 309.8491 -61501.7126 -36947.1160 309.1400 335.1033 356.0778 350104.6950 -1.6680 -1.2341 PRESSURE: 48627500 50.0295 -3.21003 -36.3279 -3.21003 28.9342 494.815 -36.3279 494.815 -152.922 GPRESSURE: 48627500 92.3228 -136.929 -85.9836 61.5949 -29.2084 361.465 98.1048 345.63 -86.9277 PRESSAVG: 48627500 33.0622 -2.48381 68.3559 -2.48381 -37.8789 -23.4936 68.3559 -23.4936 14.739 GPRESSAVG: 48627500 34.1506 -2.74824 70.3025 -2.17611 -40.4534 -24.754 68.3994 -24.1123 15.6612 TIMING: 48627500 CPU: 92164.1, 0.00932728/step Wall: 92164.1, 0.00932728/step, 3.55603 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48627500 1911.9628 10521.6678 6920.5365 101.3253 -81356.6576 566.5003 0.0000 0.0000 24298.7358 -37035.9291 308.7915 -61334.6649 -36860.7283 309.5088 -24.6528 -7.9378 350702.8509 3.3074 3.1194 PRESSURE: 48628000 -203.919 -97.4876 315.695 -97.4876 219.042 -0.918447 315.695 -0.918447 -466.521 GPRESSURE: 48628000 -160.689 -38.5904 277.121 -207.273 137.419 -46.4519 172.054 113.945 -377.775 PRESSAVG: 48628000 88.3809 20.1614 74.6714 20.1614 -36.747 67.3437 74.6714 67.3437 17.5657 GPRESSAVG: 48628000 87.725 20.8864 73.8641 17.589 -37.3056 68.7728 74.8922 67.1653 17.9292 TIMING: 48628000 CPU: 92168.7, 0.00928318/step Wall: 92168.7, 0.00928318/step, 3.53792 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48628000 1891.1947 10353.6428 6950.3258 87.6833 -81228.6283 385.5572 0.0000 0.0000 24222.4667 -37337.7578 307.8223 -61560.2245 -37161.7546 308.8242 -150.4658 -133.6816 348884.9240 23.0665 22.7829 LDB: ============= START OF LOAD BALANCING ============== 92172.1 LDB: ============== END OF LOAD BALANCING =============== 92172.1 LDB: =============== DONE WITH MIGRATION ================ 92172.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92172.5 LDB: Largest compute 1084 load 0.043111 is 13.1% of average load 0.328621 LDB: Average compute 0.011242 is 3.4% of average load 0.328621 LDB: TIME 92172.5 LOAD: AVG 0.328621 MAX 0.35465 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92172.5 LOAD: AVG 0.328621 MAX 0.35465 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92172.5 LOAD: AVG 0.328621 MAX 0.346481 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92172.5 LDB: =============== DONE WITH MIGRATION ================ 92172.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48628500 559.333 -82.1637 29.6369 -82.1637 25.5414 183.988 29.6369 183.988 240.997 GPRESSURE: 48628500 507.856 -127.672 -169.752 -121.628 112.511 95.3134 84.9291 89.649 310.198 PRESSAVG: 48628500 -6.15801 3.58625 44.8126 3.58625 -1.44664 -17.1233 44.8126 -17.1233 5.11352 GPRESSAVG: 48628500 -6.17335 2.87774 43.9456 1.63802 -2.1759 -17.1114 43.3556 -16.8033 4.39957 TIMING: 48628500 CPU: 92173.3, 0.00929318/step Wall: 92173.3, 0.00929318/step, 3.54044 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48628500 1840.1639 10313.0987 6848.5588 82.5537 -81254.9121 546.9353 0.0000 0.0000 24453.0053 -37170.5963 310.7520 -61623.6016 -36985.1847 308.8539 275.2903 310.1884 349677.5842 -0.8304 -1.3166 PRESSURE: 48629000 -36.7301 53.7447 -27.7074 53.7447 -159.994 168.14 -27.7074 168.14 228.103 GPRESSURE: 48629000 78.696 111.49 -134.204 173.518 30.665 47.1128 -78.7832 118.646 51.0108 PRESSAVG: 48629000 75.6659 17.3903 -2.12782 17.3903 -72.095 -35.4805 -2.12782 -35.4805 8.04843 GPRESSAVG: 48629000 76.2619 17.2824 -1.41571 17.1828 -70.6167 -34.6262 -1.20546 -34.835 7.86403 TIMING: 48629000 CPU: 92178, 0.0093533/step Wall: 92178, 0.0093533/step, 3.56205 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48629000 1877.5460 10438.6676 6890.8532 78.6894 -81332.1222 559.7496 0.0000 0.0000 24309.4502 -37177.1662 308.9277 -61486.6164 -37001.4977 309.2732 10.4598 53.4573 350245.2875 3.8731 4.5031 PRESSURE: 48629500 230.391 207.791 49.4852 207.791 543.442 -233.836 49.4852 -233.836 227.342 GPRESSURE: 48629500 290.603 11.5017 62.4091 351.882 399.21 -223.016 -91.0621 -179.139 429.289 PRESSAVG: 48629500 41.2465 30.2382 -45.8697 30.2382 -60.7609 -30.2546 -45.8697 -30.2546 -17.5998 GPRESSAVG: 48629500 41.4434 29.8258 -43.215 29.5857 -62.4963 -30.485 -45.4003 -28.1748 -16.7906 TIMING: 48629500 CPU: 92182.7, 0.00932542/step Wall: 92182.7, 0.00932542/step, 3.55014 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48629500 1912.8886 10438.5832 6915.3165 92.4614 -81568.0154 853.5685 0.0000 0.0000 24215.9095 -37139.2876 307.7389 -61355.1971 -36956.6282 309.1447 333.7251 373.0340 349872.0499 -12.3714 -12.6145 LDB: ============= START OF LOAD BALANCING ============== 92187 LDB: ============== END OF LOAD BALANCING =============== 92187 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92187 LDB: ============= START OF LOAD BALANCING ============== 92187.4 LDB: Largest compute 666 load 0.043681 is 13.2% of average load 0.330926 LDB: Average compute 0.011272 is 3.4% of average load 0.330926 LDB: TIME 92187.4 LOAD: AVG 0.330926 MAX 0.355772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92187.4 LOAD: AVG 0.330926 MAX 0.355772 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92187.4 LOAD: AVG 0.330926 MAX 0.348665 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92187.4 LDB: =============== DONE WITH MIGRATION ================ 92187.4 Info: useSync: 1 useProxySync: 0 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 322.491 -322.384 -30.7481 -322.384 -67.9765 -248.37 -30.7481 -248.37 18.5131 GPRESSURE: 48630000 394.098 -203.331 184.196 -136.863 -155.316 -259.636 -106.998 -160.455 170.199 PRESSAVG: 48630000 -29.8135 13.3003 -44.6571 13.3003 27.7731 -13.7014 -44.6571 -13.7014 19.8324 GPRESSAVG: 48630000 -29.9709 13.978 -45.6193 14.1818 27.7724 -12.1731 -44.0614 -13.0768 20.0035 TIMING: 48630000 CPU: 92187.4, 0.00943602/step Wall: 92187.4, 0.00943602/step, 3.59093 hours remaining, 3950.980469 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: 48630000 1930.9203 10389.6395 6859.3845 76.4032 -81174.9972 431.3229 0.0000 0.0000 24376.2637 -37111.0631 309.7767 -61487.3268 -36927.9686 309.7444 91.0093 136.3273 348391.4464 5.9307 5.9350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48630000 PRESSURE: 48630500 -493.317 -272.069 446.832 -272.069 263.931 275.006 446.832 275.006 -396.257 GPRESSURE: 48630500 -434.466 -289.103 306.442 -213.479 311.124 92.1531 337.637 131.071 -379.923 PRESSAVG: 48630500 26.8102 -33.4366 6.35847 -33.4366 13.8173 -47.9801 6.35847 -47.9801 8.98677 GPRESSAVG: 48630500 26.0059 -33.6757 7.23519 -32.8779 13.0547 -47.8773 7.7233 -48.0822 9.44732 TIMING: 48630500 CPU: 92192.1, 0.0093577/step Wall: 92192.1, 0.0093577/step, 3.55982 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48630500 1905.0855 10390.0734 6865.9766 87.5488 -81442.9430 641.9109 0.0000 0.0000 24441.3405 -37111.0073 310.6037 -61552.3479 -36935.8300 310.5186 -208.5478 -167.7551 350050.8796 16.5381 16.1693 PRESSURE: 48631000 -5.41116 -104.522 -158.793 -104.522 -52.9815 91.9995 -158.793 91.9995 -367.499 GPRESSURE: 48631000 -149.1 -12.5117 -32.7629 -94.2881 -36.4695 51.9707 -179.175 97.9684 -116.202 PRESSAVG: 48631000 -9.52471 32.0655 22.604 32.0655 -15.3364 57.011 22.604 57.011 -9.64492 GPRESSAVG: 48631000 -8.83074 34.4779 22.5757 33.6684 -14.0805 56.0223 21.38 56.964 -10.8507 TIMING: 48631000 CPU: 92196.7, 0.00931362/step Wall: 92196.7, 0.00931362/step, 3.54176 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48631000 1908.2198 10341.3084 6890.2362 80.4791 -81223.2069 536.5914 0.0000 0.0000 24624.5951 -36841.7768 312.9326 -61466.3719 -36661.0975 310.3762 -141.9639 -100.5906 350223.7435 -11.5020 -11.2540 LDB: ============= START OF LOAD BALANCING ============== 92202 LDB: ============== END OF LOAD BALANCING =============== 92202 LDB: =============== DONE WITH MIGRATION ================ 92202 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92202.4 LDB: Largest compute 3084 load 0.042583 is 13.0% of average load 0.328573 LDB: Average compute 0.011226 is 3.4% of average load 0.328573 LDB: TIME 92202.4 LOAD: AVG 0.328573 MAX 0.365558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92202.4 LOAD: AVG 0.328573 MAX 0.365558 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92202.4 LOAD: AVG 0.328573 MAX 0.34638 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92202.4 LDB: =============== DONE WITH MIGRATION ================ 92202.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48631500 -558.967 220.315 -166.31 220.315 -392.766 -59.8385 -166.31 -59.8385 -394.629 GPRESSURE: 48631500 -495.15 108.97 -193.893 273.181 -453.543 -157.224 -140.154 -68.4818 -304.398 PRESSAVG: 48631500 5.23037 -10.9954 4.77812 -10.9954 7.63683 44.0514 4.77812 44.0514 3.50997 GPRESSAVG: 48631500 3.5755 -10.8265 4.46431 -11.2152 7.99277 45.0915 4.15176 41.3685 2.67154 TIMING: 48631500 CPU: 92201.4, 0.00931747/step Wall: 92201.4, 0.00931747/step, 3.54193 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48631500 1912.4204 10446.4516 6909.5225 93.0653 -81231.1760 497.6307 0.0000 0.0000 24296.5966 -37075.4888 308.7643 -61372.0854 -36893.6308 310.5296 -448.7872 -417.6971 351265.9254 5.4591 4.7466 PRESSURE: 48632000 75.7443 -48.6116 200.241 -48.6116 -242.014 -61.9639 200.241 -61.9639 -4.32215 GPRESSURE: 48632000 80.7779 -81.8909 6.02451 -72.795 -193.391 32.8567 179.984 -201.876 18.5641 PRESSAVG: 48632000 -2.51143 12.3197 -0.316101 12.3197 -34.1677 10.3413 -0.316101 10.3413 31.2487 GPRESSAVG: 48632000 -2.68861 12.2105 0.256167 10.7897 -33.6665 8.5362 -0.907402 9.01769 31.2405 TIMING: 48632000 CPU: 92206, 0.00926151/step Wall: 92206, 0.00926151/step, 3.51937 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48632000 1923.6131 10365.7430 6871.7372 93.4762 -81236.7656 706.8285 0.0000 0.0000 24562.9769 -36712.3906 312.1495 -61275.3675 -36525.6342 310.8641 -56.8640 -31.3498 351469.6750 -1.8101 -1.7048 PRESSURE: 48632500 664.255 201.307 -180.091 201.307 -410.984 265.135 -180.091 265.135 -238.843 GPRESSURE: 48632500 492.871 155.344 -127.213 114.892 -105.052 189.917 -111.434 60.9336 -307.722 PRESSAVG: 48632500 12.5724 15.347 -65.089 15.347 11.3556 -37.5282 -65.089 -37.5282 -1.99517 GPRESSAVG: 48632500 13.8016 15.7623 -64.1903 14.8675 10.8961 -38.508 -63.3711 -36.5284 -2.89138 TIMING: 48632500 CPU: 92210.6, 0.00920351/step Wall: 92210.6, 0.00920351/step, 3.49605 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48632500 1944.4540 10383.8486 6920.8087 92.8415 -81461.0769 841.6948 0.0000 0.0000 24389.3692 -36888.0601 309.9433 -61277.4293 -36715.1543 310.6442 4.8092 26.6987 350124.5887 7.3109 7.2688 LDB: ============= START OF LOAD BALANCING ============== 92216.8 LDB: ============== END OF LOAD BALANCING =============== 92216.8 LDB: =============== DONE WITH MIGRATION ================ 92216.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92217.2 LDB: Largest compute 3084 load 0.044581 is 13.5% of average load 0.329506 LDB: Average compute 0.011234 is 3.4% of average load 0.329506 LDB: TIME 92217.2 LOAD: AVG 0.329506 MAX 0.355287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92217.2 LOAD: AVG 0.329506 MAX 0.355287 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92217.2 LOAD: AVG 0.329506 MAX 0.34742 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92217.2 LDB: =============== DONE WITH MIGRATION ================ 92217.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48633000 -47.6204 -320.32 397.268 -320.32 -202.601 -266.681 397.268 -266.681 -203.598 GPRESSURE: 48633000 -36.2114 -191.146 477.98 -193.719 -243.651 -212.583 426.976 -231.407 -84.7558 PRESSAVG: 48633000 52.6281 -10.0369 45.8536 -10.0369 -12.7315 31.3375 45.8536 31.3375 -4.23762 GPRESSAVG: 48633000 54.456 -9.4563 46.5022 -9.38225 -13.1143 32.935 46.6192 30.6817 -3.82565 TIMING: 48633000 CPU: 92215.3, 0.00927373/step Wall: 92215.3, 0.00927373/step, 3.52144 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48633000 1908.7260 10402.5371 6941.2050 95.9427 -81461.6476 719.3838 0.0000 0.0000 24222.5714 -37171.2816 307.8236 -61393.8530 -36997.4054 309.0835 -151.2730 -121.5394 350267.0948 11.8863 12.5054 PRESSURE: 48633500 -95.0187 61.3844 128.255 61.3844 -201.525 175.286 128.255 175.286 43.8469 GPRESSURE: 48633500 36.9217 -51.1133 72.5573 290.5 -191.377 164.969 111.265 442.283 -29.2572 PRESSAVG: 48633500 55.7864 -6.18917 27.6054 -6.18918 -56.4986 -20.3691 27.6054 -20.3691 1.1298 GPRESSAVG: 48633500 54.6229 -8.89162 28.6051 -6.40414 -55.5707 -22.6703 25.581 -21.3492 1.80145 TIMING: 48633500 CPU: 92219.9, 0.00923832/step Wall: 92219.9, 0.00923832/step, 3.50671 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48633500 1945.2400 10340.3224 6916.2585 98.3401 -81792.8453 847.1313 0.0000 0.0000 24372.3108 -37273.2421 309.7265 -61645.5529 -37101.1730 309.2054 -84.2322 -61.2375 349136.0976 0.1392 0.2845 PRESSURE: 48634000 0.969288 28.4836 35.6228 28.4836 -221.501 -294.847 35.6228 -294.847 152.204 GPRESSURE: 48634000 -119.995 -55.3273 85.2714 48.5352 -169.579 -258.42 90.2564 -137.82 215.034 PRESSAVG: 48634000 47.234 -68.4204 9.47221 -68.4204 -37.9037 -32.7239 9.47221 -32.7239 8.32752 GPRESSAVG: 48634000 46.4387 -66.8433 9.58821 -66.1136 -38.5139 -31.1337 9.9657 -33.1289 8.60751 TIMING: 48634000 CPU: 92224.5, 0.00925616/step Wall: 92224.5, 0.00925617/step, 3.5122 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48634000 1899.3461 10408.7861 6885.6318 89.8703 -81483.8106 679.1462 0.0000 0.0000 24362.0597 -37158.9705 309.5962 -61521.0302 -36980.5835 308.6337 -22.7761 -24.8466 351395.5336 5.8860 5.5108 PRESSURE: 48634500 -48.8711 -251.179 235.023 -251.179 -291.214 64.2044 235.023 64.2044 86.1571 GPRESSURE: 48634500 -60.2077 -259.656 43.9749 -340.33 -205.997 207.966 397.466 122.94 91.2634 PRESSAVG: 48634500 46.0134 -15.4238 1.27993 -15.4238 -55.7657 -48.2464 1.27993 -48.2464 27.7673 GPRESSAVG: 48634500 48.0068 -15.95 -0.143018 -14.8534 -54.2211 -50.6704 4.10334 -48.6963 27.3316 TIMING: 48634500 CPU: 92229.2, 0.00928183/step Wall: 92229.2, 0.00928183/step, 3.52065 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48634500 1910.3286 10476.2833 6836.7719 104.2401 -81021.1590 382.7419 0.0000 0.0000 24224.3307 -37086.4625 307.8459 -61310.7932 -36907.1750 310.6190 -84.6426 -58.3137 352253.6465 6.0050 7.0391 LDB: ============= START OF LOAD BALANCING ============== 92231.6 LDB: ============== END OF LOAD BALANCING =============== 92231.6 LDB: =============== DONE WITH MIGRATION ================ 92231.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92232 LDB: Largest compute 1084 load 0.046548 is 14.2% of average load 0.327904 LDB: Average compute 0.011181 is 3.4% of average load 0.327904 LDB: TIME 92232 LOAD: AVG 0.327904 MAX 0.353572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92232 LOAD: AVG 0.327904 MAX 0.353572 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92232 LOAD: AVG 0.327904 MAX 0.345602 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92232 LDB: =============== DONE WITH MIGRATION ================ 92232 Info: useSync: 1 useProxySync: 0 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 411.504 2.14376 -151.881 2.14376 477.624 77.4811 -151.881 77.4811 525.928 GPRESSURE: 48635000 306.586 -44.3703 -92.9215 81.2004 481.799 -77.4053 -80.435 160.064 653.225 PRESSAVG: 48635000 1.5087 -12.3783 -60.1489 -12.3783 -21.697 46.2176 -60.1489 46.2176 -15.3661 GPRESSAVG: 48635000 1.94988 -13.2569 -57.4283 -12.6386 -21.8844 44.5872 -59.9893 46.6994 -15.6361 TIMING: 48635000 CPU: 92233.8, 0.00925495/step Wall: 92233.8, 0.00925495/step, 3.50917 hours remaining, 3950.980469 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: 48635000 1871.3065 10499.9230 6900.8228 83.6850 -81188.0191 583.9933 0.0000 0.0000 24342.2659 -36906.0227 309.3447 -61248.2886 -36725.1857 309.5491 471.6854 480.5368 351594.0281 -11.8515 -11.8569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48635000 PRESSURE: 48635500 756.951 470.038 399.844 470.038 152.671 -48.4496 399.844 -48.4496 193.618 GPRESSURE: 48635500 810.627 321.888 386.922 461.325 279.698 -70.9257 370.314 19.9256 114.997 PRESSAVG: 48635500 31.385 32.3964 -77.5012 32.3964 -19.2913 -1.75334 -77.5012 -1.75334 21.9001 GPRESSAVG: 48635500 31.8073 31.6931 -78.2425 33.5039 -18.9474 -1.58727 -79.4742 -2.94094 22.5145 TIMING: 48635500 CPU: 92238.4, 0.00928922/step Wall: 92238.4, 0.00928922/step, 3.52087 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48635500 1820.2489 10271.4175 6936.9759 92.8780 -81635.9049 1036.9774 0.0000 0.0000 24649.0176 -36828.3897 313.2429 -61477.4072 -36649.8943 310.5916 367.7467 401.7739 351145.9135 11.3313 11.7915 PRESSURE: 48636000 308.613 -109.636 -86.3144 -109.636 -312.956 68.33 -86.3144 68.33 -36.4436 GPRESSURE: 48636000 153.865 -116.607 -90.1563 -111.946 -204.512 -25.1809 -34.6717 74.2078 43.8157 PRESSAVG: 48636000 18.8778 19.3707 28.3628 19.3707 19.8251 21.7558 28.3628 21.7558 -25.8349 GPRESSAVG: 48636000 19.4141 19.6477 27.6005 17.8215 17.2254 23.7291 26.3876 20.6777 -26.3802 TIMING: 48636000 CPU: 92243.1, 0.00924581/step Wall: 92243.1, 0.00924581/step, 3.50314 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48636000 1930.3818 10552.2143 6864.4921 76.6683 -81030.5712 609.8257 0.0000 0.0000 24492.5622 -36504.4267 311.2547 -60996.9889 -36326.2625 311.4367 -13.5958 -2.2769 351357.0062 4.2894 3.4198 LDB: ============= START OF LOAD BALANCING ============== 92246.4 LDB: ============== END OF LOAD BALANCING =============== 92246.4 LDB: =============== DONE WITH MIGRATION ================ 92246.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92246.8 LDB: Largest compute 454 load 0.042140 is 12.8% of average load 0.328226 LDB: Average compute 0.011169 is 3.4% of average load 0.328226 LDB: TIME 92246.8 LOAD: AVG 0.328226 MAX 0.352737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92246.8 LOAD: AVG 0.328226 MAX 0.352737 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92246.8 LOAD: AVG 0.328226 MAX 0.345373 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92246.8 LDB: =============== DONE WITH MIGRATION ================ 92246.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48636500 -444.586 132.118 373.752 132.118 -215.454 127.64 373.752 127.64 -84.463 GPRESSURE: 48636500 -454.009 33.544 432.142 214.949 -183.624 152.597 419.227 344.436 -76.0252 PRESSAVG: 48636500 47.7985 -1.75731 51.2894 -1.75731 -39.0009 84.5712 51.2894 84.5712 16.1977 GPRESSAVG: 48636500 49.5664 -1.42395 50.5484 -2.47349 -38.2601 86.1663 53.1402 84.9443 14.5245 TIMING: 48636500 CPU: 92247.7, 0.00933514/step Wall: 92247.7, 0.00933514/step, 3.53568 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48636500 1920.2573 10344.5240 6892.6436 84.3363 -81318.6475 712.2032 0.0000 0.0000 24551.6033 -36813.0798 312.0050 -61364.6831 -36619.3646 311.6870 -248.1677 -237.8860 351452.9653 8.3318 8.6103 PRESSURE: 48637000 -428.15 205.313 -56.8563 205.313 -183.594 -279.953 -56.8563 -279.953 226.523 GPRESSURE: 48637000 -357.817 17.7827 -105.991 88.7839 -99.533 -39.8074 6.14218 -210.491 109.697 PRESSAVG: 48637000 76.9631 77.3435 28.8734 77.3435 -70.3311 -54.5421 28.8734 -54.5421 11.0412 GPRESSAVG: 48637000 77.5782 77.1176 27.9261 75.9537 -71.4947 -54.3659 30.3223 -53.6647 10.5945 TIMING: 48637000 CPU: 92252.4, 0.00938212/step Wall: 92252.4, 0.00938212/step, 3.55218 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48637000 1911.7415 10451.7208 6902.0891 86.4571 -81463.8061 542.1275 0.0000 0.0000 24641.1484 -36928.5217 313.1429 -61569.6701 -36752.1380 310.2982 -128.4070 -115.8841 349736.3085 5.8911 5.5593 PRESSURE: 48637500 3.73492 -137.098 -16.1815 -137.098 -13.1808 332.784 -16.1815 332.784 35.0146 GPRESSURE: 48637500 -60.5998 -72.0641 -56.1915 -144.294 -52.8311 214.483 -45.1915 321.971 164.29 PRESSAVG: 48637500 7.05531 52.1442 -37.6754 52.1442 -22.7121 -7.98388 -37.6754 -7.98388 -2.32545 GPRESSAVG: 48637500 7.29984 52.4278 -37.4179 50.9609 -22.0059 -9.99296 -39.8382 -7.07923 -2.33899 TIMING: 48637500 CPU: 92257, 0.00925668/step Wall: 92257, 0.00925668/step, 3.50339 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48637500 1894.5130 10476.1451 6911.8477 81.1861 -81241.0600 758.2064 0.0000 0.0000 24457.4917 -36661.6700 310.8090 -61119.1617 -36483.5308 311.0396 8.5229 16.9530 351102.7764 -5.9941 -5.6817 LDB: ============= START OF LOAD BALANCING ============== 92261.4 LDB: ============== END OF LOAD BALANCING =============== 92261.4 LDB: =============== DONE WITH MIGRATION ================ 92261.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92261.7 LDB: Largest compute 454 load 0.041700 is 12.7% of average load 0.328453 LDB: Average compute 0.011235 is 3.4% of average load 0.328453 LDB: TIME 92261.7 LOAD: AVG 0.328453 MAX 0.35264 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92261.7 LOAD: AVG 0.328453 MAX 0.35264 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92261.7 LOAD: AVG 0.328453 MAX 0.346302 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92261.7 LDB: =============== DONE WITH MIGRATION ================ 92261.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48638000 -306.96 161.616 -3.99806 161.616 344.455 345.94 -3.99806 345.94 443.79 GPRESSURE: 48638000 -194.765 345.492 -107.951 108.89 362.783 358.898 355.16 353.081 381.067 PRESSAVG: 48638000 27.9127 -40.387 -60.3903 -40.387 3.4591 -15.8424 -60.3903 -15.8424 6.09623 GPRESSAVG: 48638000 28.9586 -39.9274 -59.505 -40.6171 4.63802 -12.5563 -56.5913 -16.6333 6.43776 TIMING: 48638000 CPU: 92261.7, 0.00929407/step Wall: 92261.7, 0.00929407/step, 3.51625 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48638000 1911.3590 10329.6997 6896.1958 86.4604 -81401.8342 507.1286 0.0000 0.0000 24704.3453 -36966.6454 313.9460 -61670.9907 -36787.4708 310.5135 160.4281 183.0283 350331.7593 12.4894 13.3448 PRESSURE: 48638500 637.609 54.0629 271.379 54.0629 236.276 -225 271.379 -225 466.011 GPRESSURE: 48638500 586.413 -44.1477 299.325 -94.8865 432.216 -148.642 119.866 -121.374 389.623 PRESSAVG: 48638500 11.0736 10.9964 10.8936 10.9964 3.38072 21.7752 10.8936 21.7752 -14.3992 GPRESSAVG: 48638500 9.30418 9.92983 9.9931 12.3648 1.83292 23.1306 10.763 21.6303 -13.6123 TIMING: 48638500 CPU: 92266.3, 0.00921419/step Wall: 92266.3, 0.00921419/step, 3.48476 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48638500 1895.6274 10514.1579 6870.5141 89.8662 -81374.4323 669.0912 0.0000 0.0000 24344.6689 -36990.5065 309.3752 -61335.1754 -36802.7394 310.0871 446.6319 469.4177 350180.1403 0.0184 -0.8251 PRESSURE: 48639000 -256.641 234.514 -204.072 234.514 -652.084 213.249 -204.072 213.249 -227.884 GPRESSURE: 48639000 -212.199 340.309 -125.391 217.1 -615.387 182.635 -193.405 96.2362 -260.857 PRESSAVG: 48639000 -27.1973 -23.5208 29.3852 -23.5208 -17.0858 -43.0846 29.3852 -43.0846 32.9009 GPRESSAVG: 48639000 -25.0673 -23.0619 29.5349 -23.8556 -16.0763 -42.228 29.3291 -44.8969 32.1545 TIMING: 48639000 CPU: 92271, 0.00932591/step Wall: 92271, 0.00932591/step, 3.52571 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48639000 1930.1691 10496.4216 6880.8418 87.4267 -81287.8476 556.9235 0.0000 0.0000 24498.2612 -36837.8037 311.3271 -61336.0649 -36661.9212 309.7024 -378.8696 -362.8145 351554.3800 -3.7941 -2.9964 LDB: ============= START OF LOAD BALANCING ============== 92276.2 LDB: ============== END OF LOAD BALANCING =============== 92276.2 LDB: =============== DONE WITH MIGRATION ================ 92276.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92276.6 LDB: Largest compute 3083 load 0.043926 is 13.4% of average load 0.328014 LDB: Average compute 0.011186 is 3.4% of average load 0.328014 LDB: TIME 92276.6 LOAD: AVG 0.328014 MAX 0.354659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92276.6 LOAD: AVG 0.328014 MAX 0.354659 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92276.6 LOAD: AVG 0.328014 MAX 0.345764 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92276.6 LDB: =============== DONE WITH MIGRATION ================ 92276.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48639500 -625.52 -305.957 -165.171 -305.957 -702.878 -0.519489 -165.171 -0.519489 62.4504 GPRESSURE: 48639500 -586.506 -303.263 -26.9777 -137.563 -575.75 -89.1543 124.121 218.418 -9.17546 PRESSAVG: 48639500 50.6016 -13.7878 63.3962 -13.7878 -84.5936 -21.3097 63.3962 -21.3097 -22.0761 GPRESSAVG: 48639500 51.053 -14.0785 63.631 -12.8476 -85.8464 -21.2359 64.1139 -23.05 -20.1652 TIMING: 48639500 CPU: 92275.6, 0.00927297/step Wall: 92275.6, 0.00927297/step, 3.50441 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48639500 1908.0572 10457.1460 6918.1351 83.4674 -81005.7608 540.7207 0.0000 0.0000 24480.2881 -36617.9463 311.0987 -61098.2344 -36436.3136 310.4952 -421.9826 -390.4773 352218.5656 -18.6894 -18.3195 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 381.561 -27.582 9.50914 -27.582 -58.4587 -208.398 9.50914 -208.398 -25.182 GPRESSURE: 48640000 347.722 -144.626 89.8033 -61.2762 144.927 -238 -41.0613 -437.154 -129.206 PRESSAVG: 48640000 26.181 -31.1098 -46.168 -31.1098 3.41047 -10.8429 -46.168 -10.8429 18.3024 GPRESSAVG: 48640000 26.2382 -31.7768 -46.9591 -31.0435 4.49616 -10.2316 -46.6934 -12.2963 19.2568 TIMING: 48640000 CPU: 92280.3, 0.00938802/step Wall: 92280.3, 0.00938802/step, 3.54659 hours remaining, 3950.980469 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: 48640000 1876.4423 10440.8037 6895.7537 85.4621 -81506.0691 668.9349 0.0000 0.0000 24238.0896 -37300.5828 308.0208 -61538.6724 -37125.6862 309.9893 99.3069 121.1474 351497.9774 15.9646 16.6637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48640000 PRESSURE: 48640500 318.918 -530.762 346.888 -530.762 -196.514 -16.611 346.888 -16.611 292.516 GPRESSURE: 48640500 397.812 -562.422 429.203 -495.107 -226.238 -58.4354 239.596 -41.2464 284.477 PRESSAVG: 48640500 21.7965 43.6056 6.4091 43.6056 -25.0516 -7.89536 6.4091 -7.89536 33.7187 GPRESSAVG: 48640500 23.0329 45.7333 8.30286 43.3296 -25.192 -6.48475 5.22496 -7.88593 33.3771 TIMING: 48640500 CPU: 92284.9, 0.00924307/step Wall: 92284.9, 0.00924307/step, 3.49054 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48640500 1892.2901 10375.9605 6810.9992 96.1020 -81360.9820 577.7760 0.0000 0.0000 24262.9858 -37344.8686 308.3372 -61607.8543 -37172.0345 308.5045 138.3069 152.0169 350450.1391 10.1545 10.4060 LDB: ============= START OF LOAD BALANCING ============== 92291.1 LDB: ============== END OF LOAD BALANCING =============== 92291.1 LDB: =============== DONE WITH MIGRATION ================ 92291.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92291.4 LDB: Largest compute 454 load 0.045877 is 14.0% of average load 0.327504 LDB: Average compute 0.011194 is 3.4% of average load 0.327504 LDB: TIME 92291.4 LOAD: AVG 0.327504 MAX 0.35332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92291.4 LOAD: AVG 0.327504 MAX 0.35332 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92291.4 LOAD: AVG 0.327504 MAX 0.344334 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92291.4 LDB: =============== DONE WITH MIGRATION ================ 92291.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48641000 -133.535 -345.257 467.84 -345.257 609.352 122.761 467.84 122.761 -239.628 GPRESSURE: 48641000 -135.198 -237.58 320.38 -319.208 667.105 190.652 323.687 -30.672 -216.881 PRESSAVG: 48641000 -15.5491 13.5039 25.7874 13.5039 15.8805 -17.9479 25.7874 -17.9479 -39.7304 GPRESSAVG: 48641000 -15.3671 10.1882 26.9909 13.4221 15.8541 -19.5018 27.6026 -18.369 -40.0255 TIMING: 48641000 CPU: 92289.5, 0.00925196/step Wall: 92289.5, 0.00925196/step, 3.49261 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48641000 1881.3184 10411.2915 6842.6988 84.7133 -81401.1576 524.3991 0.0000 0.0000 24436.5395 -37220.1970 310.5427 -61656.7365 -37042.8666 308.9261 78.7295 105.0087 350323.1872 -13.1330 -13.1795 PRESSURE: 48641500 257.442 -109.922 246.747 -109.922 172.692 31.4511 246.747 31.4511 74.6499 GPRESSURE: 48641500 330.069 -195.753 72.0592 -64.9957 -4.54804 91.7901 376.096 -34.3332 241.307 PRESSAVG: 48641500 -22.9872 -34.8109 -0.47379 -34.8109 9.06896 -58.9878 -0.47379 -58.9878 -9.6572 GPRESSAVG: 48641500 -23.1262 -33.2023 0.931829 -37.1087 10.6221 -57.8314 -1.44079 -59.2629 -8.62781 TIMING: 48641500 CPU: 92294.2, 0.00927938/step Wall: 92294.2, 0.00927938/step, 3.50168 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48641500 1929.7133 10579.6703 6864.2281 106.9489 -81556.4398 618.5467 0.0000 0.0000 24362.9340 -37094.3987 309.6073 -61457.3326 -36932.2300 309.3866 168.2611 188.9426 349656.3936 -7.8585 -7.0440 PRESSURE: 48642000 -245.989 226.304 57.0982 226.304 -77.0511 76.721 57.0982 76.721 -69.1912 GPRESSURE: 48642000 -237.803 215.795 159.891 119.172 -86.1299 4.67403 -77.8258 -98.9546 -73.4328 PRESSAVG: 48642000 -3.43436 -18.5761 -4.63826 -18.5761 7.91957 -30.0088 -4.63826 -30.0088 1.00993 GPRESSAVG: 48642000 -2.57667 -16.4803 -6.32097 -21.129 7.55084 -29.1076 -5.1914 -29.717 1.84131 TIMING: 48642000 CPU: 92298.8, 0.00927962/step Wall: 92298.8, 0.00927961/step, 3.50048 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48642000 1971.8938 10462.1687 6816.8843 90.5993 -81510.4636 824.7583 0.0000 0.0000 24282.1710 -37061.9881 308.5810 -61344.1591 -36879.2648 309.8884 -130.7439 -132.4553 350310.3662 1.8317 2.2718 PRESSURE: 48642500 -34.6695 43.1195 -266.744 43.1195 5.73431 -26.4724 -266.744 -26.4724 -637.523 GPRESSURE: 48642500 -124.292 -168.521 -219.656 -77.6283 -1.01582 -40.0133 -211.391 -117.562 -474.708 PRESSAVG: 48642500 -2.80069 -48.3251 0.171531 -48.3251 -0.198876 -17.0685 0.171531 -17.0685 18.9625 GPRESSAVG: 48642500 -2.44034 -50.295 -2.28232 -46.641 2.18452 -16.9818 3.07299 -17.1301 20.0545 TIMING: 48642500 CPU: 92303.5, 0.00929028/step Wall: 92303.5, 0.00929028/step, 3.50321 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48642500 1959.3515 10422.6364 6857.7361 87.0849 -81245.5859 631.1722 0.0000 0.0000 24380.5049 -36907.0998 309.8306 -61287.6048 -36740.6978 310.7212 -222.1527 -200.0052 351121.7700 5.3210 6.5996 LDB: ============= START OF LOAD BALANCING ============== 92305.9 LDB: ============== END OF LOAD BALANCING =============== 92305.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92305.9 LDB: ============= START OF LOAD BALANCING ============== 92306.3 LDB: Largest compute 3084 load 0.043537 is 13.3% of average load 0.328200 LDB: Average compute 0.011226 is 3.4% of average load 0.328200 LDB: TIME 92306.3 LOAD: AVG 0.3282 MAX 0.355074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92306.3 LOAD: AVG 0.3282 MAX 0.355074 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92306.3 LOAD: AVG 0.3282 MAX 0.345957 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92306.3 LDB: =============== DONE WITH MIGRATION ================ 92306.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48643000 -398.682 -11.6969 -129.878 -11.6969 -335.877 173.641 -129.878 173.641 -142.223 GPRESSURE: 48643000 -315.404 -13.5583 -33.4005 326.414 -220.566 168.75 116.964 110.823 -233.235 PRESSAVG: 48643000 11.7394 -15.1414 -31.7142 -15.1414 23.3194 -16.1994 -31.7142 -16.1994 -10.2041 GPRESSAVG: 48643000 12.3123 -14.0079 -32.607 -14.0583 23.0458 -17.0426 -32.3034 -14.9265 -9.34191 TIMING: 48643000 CPU: 92308.1, 0.00929396/step Wall: 92308.1, 0.00929396/step, 3.50331 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48643000 1912.1156 10439.7761 6856.2951 91.9436 -81160.2071 596.4822 0.0000 0.0000 24250.2965 -37013.2980 308.1759 -61263.5945 -36838.6391 310.4856 -292.2610 -256.4015 350659.3958 8.2849 8.6721 PRESSURE: 48643500 49.781 229.578 383.82 229.578 481.71 -22.4825 383.82 -22.4825 -51.4221 GPRESSURE: 48643500 230.689 246.687 293.111 193.242 404.674 -99.0484 271.057 -263.143 -127.928 PRESSAVG: 48643500 -26.9043 14.6035 14.2332 14.6035 62.9749 -4.59925 14.2332 -4.59925 24.7661 GPRESSAVG: 48643500 -26.6692 14.0494 16.0584 12.7229 61.2899 -3.80124 12.5899 -4.20551 24.8119 TIMING: 48643500 CPU: 92312.7, 0.00925578/step Wall: 92312.7, 0.00925578/step, 3.48763 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48643500 1920.7480 10552.7603 6876.0829 91.0303 -81490.8096 740.7959 0.0000 0.0000 24268.1185 -37041.2737 308.4024 -61309.3922 -36868.8025 310.2368 160.0230 169.1447 350506.2394 20.2789 19.8109 PRESSURE: 48644000 -262.746 -229.81 -0.618552 -229.81 -246.915 -364.143 -0.618552 -364.143 -91.9072 GPRESSURE: 48644000 -277.454 -118.742 -89.5054 -237.834 -50.7578 -302.896 -170.78 -258.598 -158.878 PRESSAVG: 48644000 52.1508 -24.4901 -15.4102 -24.4901 -33.4404 -60.0799 -15.4102 -60.0799 10.0213 GPRESSAVG: 48644000 52.6223 -23.4242 -15.3308 -26.3065 -33.6476 -61.174 -15.8566 -57.8948 10.117 TIMING: 48644000 CPU: 92317.4, 0.00925792/step Wall: 92317.4, 0.00925792/step, 3.48715 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48644000 1862.4701 10500.6342 6887.9950 75.8717 -81122.4987 484.9787 0.0000 0.0000 24252.8347 -37057.7142 308.2082 -61310.5490 -36891.0787 310.1462 -200.5226 -162.3632 350574.8873 9.5772 9.6972 LDB: ============= START OF LOAD BALANCING ============== 92320.7 LDB: ============== END OF LOAD BALANCING =============== 92320.7 LDB: =============== DONE WITH MIGRATION ================ 92320.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92321.1 LDB: Largest compute 216 load 0.042449 is 12.9% of average load 0.328821 LDB: Average compute 0.011223 is 3.4% of average load 0.328821 LDB: TIME 92321.1 LOAD: AVG 0.328821 MAX 0.355336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92321.1 LOAD: AVG 0.328821 MAX 0.355336 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92321.1 LOAD: AVG 0.328821 MAX 0.34571 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92321.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92321.1 PRESSURE: 48644500 -499.462 -187.761 -106.008 -187.761 -291.777 -393.269 -106.008 -393.269 -485.004 GPRESSURE: 48644500 -363.169 -173.222 -199.455 -312.845 -367.487 -437.494 -310.663 -216.502 -499.46 PRESSAVG: 48644500 43.7077 -41.4248 -44.0763 -41.4248 -24.7973 -5.45825 -44.0763 -5.45825 3.00477 GPRESSAVG: 48644500 44.7787 -41.179 -44.2195 -40.809 -24.1288 -5.13808 -44.5252 -6.4661 3.2913 TIMING: 48644500 CPU: 92322, 0.0092473/step Wall: 92322, 0.0092473/step, 3.48186 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48644500 1849.7583 10422.4740 6896.3018 91.7913 -81371.9683 619.0969 0.0000 0.0000 24580.5229 -36912.0231 312.3725 -61492.5460 -36735.7949 310.1311 -425.4142 -410.0387 350440.2390 7.3051 7.9804 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 -253.888 -111.581 -144.649 -111.581 439.299 -315.196 -144.649 -315.196 -333.135 GPRESSURE: 48645000 -215.421 9.4192 -302.161 -108.2 311.898 -161.179 -97.7451 -195.253 -213.92 PRESSAVG: 48645000 -21.407 -23.0393 -64.083 -23.0393 11.8922 -22.8675 -64.083 -22.8675 -11.7682 GPRESSAVG: 48645000 -21.282 -22.644 -63.8751 -22.4137 12.8652 -21.9968 -64.3014 -21.0784 -11.183 TIMING: 48645000 CPU: 92326.6, 0.00931081/step Wall: 92326.6, 0.00931081/step, 3.50449 hours remaining, 3950.980469 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: 48645000 1902.9357 10284.7767 6916.5385 83.8555 -81467.2625 705.2175 0.0000 0.0000 24545.4049 -37028.5338 311.9262 -61573.9387 -36842.1997 310.7455 -49.2413 -39.1478 350043.5035 -7.0943 -6.5333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48645000 PRESSURE: 48645500 906.866 -188.091 -213.886 -188.091 352.797 331.59 -213.886 331.59 -230.068 GPRESSURE: 48645500 892.3 -32.6966 -308.924 -144.583 346.344 210.349 -124.041 41.6763 -86.8261 PRESSAVG: 48645500 -8.40008 32.1027 21.7996 32.1027 -14.1045 4.14848 21.7996 4.14848 -27.723 GPRESSAVG: 48645500 -8.2934 32.7101 21.6547 31.447 -13.4147 4.48414 24.0931 4.44758 -27.58 TIMING: 48645500 CPU: 92331.3, 0.00928657/step Wall: 92331.3, 0.00928657/step, 3.49407 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48645500 1921.5570 10403.7685 6848.9154 93.3709 -81580.0404 917.3651 0.0000 0.0000 24436.8517 -36958.2117 310.5467 -61395.0635 -36784.0746 310.2341 343.1983 383.9391 350341.5563 -16.7425 -16.4294 LDB: ============= START OF LOAD BALANCING ============== 92335.6 LDB: ============== END OF LOAD BALANCING =============== 92335.6 LDB: =============== DONE WITH MIGRATION ================ 92335.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92336 LDB: Largest compute 3084 load 0.045186 is 13.8% of average load 0.327562 LDB: Average compute 0.011200 is 3.4% of average load 0.327562 LDB: TIME 92336 LOAD: AVG 0.327562 MAX 0.352654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92336 LOAD: AVG 0.327562 MAX 0.352654 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92336 LOAD: AVG 0.327562 MAX 0.345234 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92336 LDB: =============== DONE WITH MIGRATION ================ 92336 Info: useSync: 1 useProxySync: 0 PRESSURE: 48646000 -632.236 266.126 -58.4801 266.126 287.763 121.644 -58.4801 121.644 250.402 GPRESSURE: 48646000 -468.962 274.224 23.0427 105.569 267.048 100.064 -72.7768 240.878 222.885 PRESSAVG: 48646000 -7.28327 33.2605 -53.2178 33.2605 0.709949 -10.9903 -53.2178 -10.9903 13.8707 GPRESSAVG: 48646000 -7.2337 35.2858 -51.9012 32.7874 1.79586 -12.4829 -54.0902 -9.35314 15.2118 TIMING: 48646000 CPU: 92335.9, 0.00931885/step Wall: 92335.9, 0.00931885/step, 3.50492 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48646000 1878.6396 10498.5872 6866.7982 91.3347 -81072.2321 551.0383 0.0000 0.0000 24352.8766 -36832.9576 309.4795 -61185.8342 -36663.7251 310.4181 -31.3570 6.9902 350817.4810 2.4324 3.2580 PRESSURE: 48646500 -615.427 103.744 307.884 103.744 -271.384 -279.303 307.884 -279.303 34.7414 GPRESSURE: 48646500 -590.33 23.2116 283.708 77.5685 -327.108 -170.658 304.399 -278.412 97.7476 PRESSAVG: 48646500 -11.9594 -9.94475 1.58032 -9.94475 36.3008 -67.5205 1.58032 -67.5205 44.1507 GPRESSAVG: 48646500 -12.3914 -9.77856 -0.423753 -9.56532 36.3658 -65.7145 3.65275 -67.1619 44.3287 TIMING: 48646500 CPU: 92340.5, 0.00919419/step Wall: 92340.5, 0.00919419/step, 3.45676 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48646500 1917.8108 10502.5387 6890.2147 83.3850 -81264.5583 616.6699 0.0000 0.0000 24562.2823 -36691.6569 312.1407 -61253.9392 -36515.3481 310.7343 -284.0234 -273.2299 351646.2119 22.8307 22.7677 PRESSURE: 48647000 190.195 193.508 107.574 193.508 -83.1148 -28.4272 107.574 -28.4272 -254.21 GPRESSURE: 48647000 192.424 61.3778 240.123 110.04 -74.1382 80.7615 -38.2999 60.3666 -160.536 PRESSAVG: 48647000 -49.6688 -12.2455 -8.65743 -12.2455 9.48697 -39.0808 -8.65743 -39.0808 -12.0836 GPRESSAVG: 48647000 -47.945 -12.7731 -5.28942 -9.26003 8.51286 -36.5739 -10.2867 -37.0119 -13.3332 TIMING: 48647000 CPU: 92345.2, 0.00926631/step Wall: 92345.2, 0.00926632/step, 3.48259 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48647000 1984.0356 10512.2010 6941.5894 73.4722 -81189.4804 728.5739 0.0000 0.0000 24440.9613 -36508.6469 310.5989 -60949.6082 -36327.2086 311.9469 -49.0432 -14.0833 351314.8002 -17.4218 -17.5884 LDB: ============= START OF LOAD BALANCING ============== 92350.4 LDB: ============== END OF LOAD BALANCING =============== 92350.4 LDB: =============== DONE WITH MIGRATION ================ 92350.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92350.8 LDB: Largest compute 1084 load 0.045397 is 13.8% of average load 0.328788 LDB: Average compute 0.011226 is 3.4% of average load 0.328788 LDB: TIME 92350.8 LOAD: AVG 0.328788 MAX 0.349974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92350.8 LOAD: AVG 0.328788 MAX 0.349974 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92350.8 LOAD: AVG 0.328788 MAX 0.346209 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92350.8 LDB: =============== DONE WITH MIGRATION ================ 92350.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48647500 -486.333 57.8696 78.8079 57.8696 -476.789 40.8615 78.8079 40.8615 -139.355 GPRESSURE: 48647500 -599.087 157.986 21.4191 61.2513 -369.03 20.9324 -68.0998 -34.9051 -151.417 PRESSAVG: 48647500 52.7939 -23.9645 7.0257 -23.9645 45.4982 -24.7976 7.0257 -24.7976 -11.154 GPRESSAVG: 48647500 52.3976 -23.1684 8.55532 -25.0751 44.4577 -24.1058 6.51546 -24.9406 -12.0304 TIMING: 48647500 CPU: 92349.8, 0.00929578/step Wall: 92349.8, 0.00929578/step, 3.49237 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48647500 1977.9283 10475.1140 6831.0064 92.9970 -81389.5978 628.9570 0.0000 0.0000 24477.7301 -36905.8650 311.0662 -61383.5950 -36719.9967 312.0828 -367.4923 -373.1780 350606.0433 29.0460 28.2749 PRESSURE: 48648000 -479.277 -7.00006 -141.681 -7.00006 56.3898 3.93887 -141.681 3.93887 114.629 GPRESSURE: 48648000 -331.423 42.5033 -279.227 115.311 -60.4052 54.0563 -40.4272 47.7759 64.3982 PRESSAVG: 48648000 -15.3125 -28.4063 -24.5165 -28.4063 24.1812 -57.772 -24.5165 -57.772 -9.51201 GPRESSAVG: 48648000 -14.8027 -28.1958 -25.1377 -29.7579 23.1517 -58.6964 -24.6896 -58.0357 -8.54207 TIMING: 48648000 CPU: 92354.4, 0.00921584/step Wall: 92354.4, 0.00921584/step, 3.46106 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48648000 1870.5834 10426.3694 6882.2177 77.1659 -81379.3859 443.5543 0.0000 0.0000 24404.9073 -37274.5878 310.1407 -61679.4951 -37091.8558 310.1265 -102.7529 -109.1433 348474.2373 -0.2145 -0.0643 PRESSURE: 48648500 -484.239 17.9591 180.078 17.9591 -348.974 -188.577 180.078 -188.577 -628.628 GPRESSURE: 48648500 -455.972 -38.8145 204.133 -54.4356 -293.635 -78.8992 259.958 -140.566 -645.233 PRESSAVG: 48648500 43.7872 30.4074 18.4204 30.4074 -71.7699 -61.7338 18.4204 -61.7338 -11.6726 GPRESSAVG: 48648500 41.5 29.6407 19.5986 30.1591 -73.1333 -60.8883 18.5517 -60.3537 -12.2533 TIMING: 48648500 CPU: 92359, 0.00923916/step Wall: 92359, 0.00923916/step, 3.46854 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48648500 1891.6135 10420.1312 6927.4844 93.0080 -80971.7916 281.0986 0.0000 0.0000 24218.7449 -37139.7109 307.7750 -61358.4559 -36956.2550 309.5193 -487.2802 -464.9469 349196.3732 -13.2184 -14.6289 LDB: ============= START OF LOAD BALANCING ============== 92365.3 LDB: ============== END OF LOAD BALANCING =============== 92365.3 LDB: =============== DONE WITH MIGRATION ================ 92365.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92365.6 LDB: Largest compute 454 load 0.042283 is 12.8% of average load 0.329386 LDB: Average compute 0.011270 is 3.4% of average load 0.329386 LDB: TIME 92365.6 LOAD: AVG 0.329386 MAX 0.358918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92365.6 LOAD: AVG 0.329386 MAX 0.358918 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92365.6 LOAD: AVG 0.329386 MAX 0.347112 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92365.6 LDB: =============== DONE WITH MIGRATION ================ 92365.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48649000 -145.674 232.954 -423.128 232.954 471.256 289.032 -423.128 289.032 226.927 GPRESSURE: 48649000 -133.734 -4.23425 -386.868 180.839 217.871 290.683 -218.048 309.401 467.487 PRESSAVG: 48649000 41.092 13.6503 11.5619 13.6503 -22.744 -23.6385 11.5619 -23.6385 14.5477 GPRESSAVG: 48649000 40.3262 12.2571 12.5352 14.6496 -23.1113 -24.6259 11.1202 -24.8841 12.798 TIMING: 48649000 CPU: 92363.7, 0.00938349/step Wall: 92363.7, 0.00938349/step, 3.52142 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48649000 1918.4370 10513.9319 6863.5181 98.1400 -81537.9508 659.1143 0.0000 0.0000 24367.9628 -37116.8468 309.6712 -61484.8096 -36932.7524 309.5477 184.1695 183.8748 349881.2091 10.9652 10.0043 PRESSURE: 48649500 -34.3467 -25.5725 12.0975 -25.5725 -39.8131 -181.112 12.0975 -181.112 257.332 GPRESSURE: 48649500 18.8966 -65.7491 -10.0434 -150.613 -93.3853 -231.869 134.009 -68.8123 303.836 PRESSAVG: 48649500 -9.01256 -0.20496 -37.9434 -0.20496 -30.1305 -33.549 -37.9434 -33.549 -9.94541 GPRESSAVG: 48649500 -9.82533 -1.44199 -38.9099 -1.84121 -31.424 -33.2538 -38.8504 -32.9833 -9.32721 TIMING: 48649500 CPU: 92368.4, 0.00927747/step Wall: 92368.4, 0.00927747/step, 3.48034 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48649500 1930.5325 10484.2336 6913.6957 97.8743 -81116.1397 541.0951 0.0000 0.0000 24600.7078 -36548.0008 312.6290 -61148.7085 -36358.2830 310.9234 61.0573 76.4490 352205.7983 -16.3628 -16.8588 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 -231.201 67.6508 -73.0425 67.6508 -723.207 37.1935 -73.0425 37.1935 95.4901 GPRESSURE: 48650000 -205.047 198.884 -215.559 221.555 -636.636 -50.5822 25.5759 -89.1872 0.108291 PRESSAVG: 48650000 5.76127 0.583038 90.0142 0.583038 -1.08263 50.2507 90.0142 50.2507 10.8559 GPRESSAVG: 48650000 5.7254 2.80193 88.7468 1.16589 -1.96404 49.8256 90.0056 50.3032 9.90396 TIMING: 48650000 CPU: 92373, 0.00933888/step Wall: 92373, 0.00933888/step, 3.50208 hours remaining, 3950.980469 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: 48650000 1929.9810 10500.0744 6931.5894 91.7894 -81224.9088 529.2643 0.0000 0.0000 24441.4141 -36800.7962 310.6047 -61242.2103 -36624.1620 311.5000 -286.3061 -280.5250 350137.9455 5.1782 4.5551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48650000 PRESSURE: 48650500 -22.5444 -224.217 235.312 -224.217 -93.5976 -155.155 235.312 -155.155 197.186 GPRESSURE: 48650500 -47.61 -307.988 129.299 -281.321 4.94501 -270.074 94.8782 -189.258 113.807 PRESSAVG: 48650500 -57.4594 36.7606 8.93157 36.7606 3.42135 6.62271 8.93157 6.62271 -20.6248 GPRESSAVG: 48650500 -58.3952 36.7085 8.06569 36.4598 4.11013 6.53342 9.83427 6.05491 -21.537 TIMING: 48650500 CPU: 92377.7, 0.00928774/step Wall: 92377.7, 0.00928774/step, 3.48161 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48650500 1929.6643 10474.9051 6858.8873 87.2325 -81410.8418 765.5776 0.0000 0.0000 24734.2910 -36560.2840 314.3266 -61294.5751 -36370.5508 311.5753 27.0146 23.7141 351178.2631 -24.8876 -25.2740 LDB: ============= START OF LOAD BALANCING ============== 92380.2 LDB: ============== END OF LOAD BALANCING =============== 92380.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92380.2 LDB: ============= START OF LOAD BALANCING ============== 92380.5 LDB: Largest compute 3084 load 0.042858 is 13.1% of average load 0.327483 LDB: Average compute 0.011168 is 3.4% of average load 0.327483 LDB: TIME 92380.5 LOAD: AVG 0.327483 MAX 0.351481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92380.5 LOAD: AVG 0.327483 MAX 0.351481 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92380.5 LOAD: AVG 0.327483 MAX 0.345227 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92380.5 LDB: =============== DONE WITH MIGRATION ================ 92380.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48651000 -148.695 -25.7099 -187.846 -25.7099 -333.074 -27.2833 -187.846 -27.2833 -199.028 GPRESSURE: 48651000 -118.333 -67.0431 -221.596 -91.3258 -266.844 -36.6399 -295.322 16.507 -225.832 PRESSAVG: 48651000 14.782 19.5588 -6.1933 19.5588 -22.7849 6.20052 -6.1933 6.20052 12.8126 GPRESSAVG: 48651000 14.9644 20.2578 -5.94298 18.9856 -23.0143 4.66362 -6.31529 9.15323 11.4813 TIMING: 48651000 CPU: 92382.4, 0.0093411/step Wall: 92382.4, 0.0093411/step, 3.50032 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48651000 1941.6862 10574.4160 6927.8719 77.2072 -81243.7629 523.6206 0.0000 0.0000 24593.6195 -36605.3415 312.5389 -61198.9610 -36424.0245 312.9010 -226.9321 -203.6694 349580.5286 1.6033 1.1438 PRESSURE: 48651500 -62.8273 -183.105 27.2675 -183.105 34.6382 293.783 27.2675 293.783 594.58 GPRESSURE: 48651500 -104.035 129.385 -1.06492 -12.4504 107.91 371.459 130.123 133.263 544.425 PRESSAVG: 48651500 -24.6651 7.74334 1.23712 7.74334 59.6092 -7.54737 1.23712 -7.54737 2.67798 GPRESSAVG: 48651500 -26.4832 8.02519 -0.468811 10.9566 57.5644 -6.48316 2.6241 -7.8791 4.4433 TIMING: 48651500 CPU: 92387, 0.00937416/step Wall: 92387, 0.00937416/step, 3.5114 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48651500 1887.7103 10444.2875 6848.7907 96.0493 -81126.0518 537.0010 0.0000 0.0000 24796.3479 -36515.8650 315.1152 -61312.2130 -36338.3079 311.8510 188.7971 182.7666 351025.6087 12.5407 11.8415 PRESSURE: 48652000 -30.5331 3.27114 80.0779 3.27114 270.222 -79.9857 80.0779 -79.9857 -476.806 GPRESSURE: 48652000 -24.1345 -42.891 51.649 -1.37048 192.161 -135.075 186.121 -364.024 -310.95 PRESSAVG: 48652000 28.8231 28.2049 -11.4516 28.2049 0.96235 7.29363 -11.4516 7.29363 -6.7539 GPRESSAVG: 48652000 27.7641 28.353 -13.1338 28.9514 -0.599712 5.97926 -8.88549 7.2551 -6.01348 TIMING: 48652000 CPU: 92391.7, 0.00931428/step Wall: 92391.7, 0.00931428/step, 3.48768 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48652000 1954.3587 10491.4425 6901.4744 94.6155 -81796.8572 943.2885 0.0000 0.0000 24399.6664 -37012.0112 310.0741 -61411.6777 -36836.2555 311.4975 -79.0391 -47.6412 349886.7628 7.6772 7.0503 LDB: ============= START OF LOAD BALANCING ============== 92395.1 LDB: ============== END OF LOAD BALANCING =============== 92395.1 LDB: =============== DONE WITH MIGRATION ================ 92395.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92395.5 LDB: Largest compute 3084 load 0.046316 is 14.1% of average load 0.327482 LDB: Average compute 0.011206 is 3.4% of average load 0.327482 LDB: TIME 92395.5 LOAD: AVG 0.327482 MAX 0.367762 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92395.5 LOAD: AVG 0.327482 MAX 0.367762 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92395.5 LOAD: AVG 0.327482 MAX 0.344672 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92395.5 LDB: =============== DONE WITH MIGRATION ================ 92395.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48652500 283.333 17.2793 21.3465 17.2793 -72.4071 -61.5144 21.3465 -61.5144 425.612 GPRESSURE: 48652500 196.221 -10.0444 -73.5041 72.7888 9.23957 -82.1808 -157.44 -41.378 461.92 PRESSAVG: 48652500 -27.2651 -7.62123 -44.1071 -7.62123 62.2054 23.8602 -44.1071 23.8602 -6.0289 GPRESSAVG: 48652500 -27.5038 -6.39179 -44.0021 -8.68042 62.5388 23.442 -43.5394 22.9808 -4.88382 TIMING: 48652500 CPU: 92396.3, 0.00926307/step Wall: 92396.3, 0.00926307/step, 3.46722 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48652500 1862.0092 10378.9802 6897.4948 73.7612 -81178.5053 555.8095 0.0000 0.0000 24574.9717 -36835.4787 312.3019 -61410.4504 -36651.4468 309.8021 212.1794 222.4600 351786.2467 9.6372 10.0504 PRESSURE: 48653000 -140.869 -22.189 54.1309 -22.189 73.36 -16.8844 54.1309 -16.8844 -39.0749 GPRESSURE: 48653000 -199.598 -55.819 75.5781 -95.2743 90.1582 -70.3769 298.501 -33.3144 -23.0103 PRESSAVG: 48653000 -5.37065 -11.4781 -21.2735 -11.4781 31.4135 14.3754 -21.2735 14.3754 20.4037 GPRESSAVG: 48653000 -3.97684 -11.9461 -20.5391 -13.7349 31.5629 13.712 -22.7174 14.5728 20.4531 TIMING: 48653000 CPU: 92401, 0.00927283/step Wall: 92401, 0.00927283/step, 3.46959 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48653000 1895.4540 10543.2258 6862.2292 91.7487 -81055.1981 341.2196 0.0000 0.0000 24411.8961 -36909.4247 310.2296 -61321.3208 -36727.0813 309.8301 -35.5279 -44.1501 350912.1752 15.4822 16.0130 PRESSURE: 48653500 113.918 109.036 243.983 109.036 244.134 3.07972 243.983 3.07972 -103.077 GPRESSURE: 48653500 210.845 75.5417 291.944 288.06 99.7799 -46.1244 54.257 31.2947 -55.9953 PRESSAVG: 48653500 19.5213 31.4668 15.5642 31.4668 -3.94443 15.0161 15.5642 15.0161 -11.2335 GPRESSAVG: 48653500 19.8666 32.2077 15.2479 32.5871 -4.87675 16.2809 13.6116 14.483 -12.0867 TIMING: 48653500 CPU: 92405.6, 0.00926266/step Wall: 92405.6, 0.00926266/step, 3.46449 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48653500 1876.0620 10441.3555 6887.9491 98.7373 -81591.5182 647.3963 0.0000 0.0000 24534.9533 -37105.0647 311.7934 -61640.0180 -36926.7727 309.8216 84.9916 84.8764 349119.4987 1.4478 0.9677 LDB: ============= START OF LOAD BALANCING ============== 92409.9 LDB: ============== END OF LOAD BALANCING =============== 92409.9 LDB: =============== DONE WITH MIGRATION ================ 92409.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92410.3 LDB: Largest compute 3084 load 0.043822 is 13.3% of average load 0.329014 LDB: Average compute 0.011257 is 3.4% of average load 0.329014 LDB: TIME 92410.3 LOAD: AVG 0.329014 MAX 0.349109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92410.3 LOAD: AVG 0.329014 MAX 0.349109 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92410.3 LOAD: AVG 0.329014 MAX 0.346669 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92410.3 LDB: =============== DONE WITH MIGRATION ================ 92410.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48654000 -49.2214 446.556 -59.1714 446.556 106.094 -99.1758 -59.1714 -99.1758 -38.5071 GPRESSURE: 48654000 -90.6665 163.765 -93.2329 581.635 63.2512 111.004 -93.1845 -152.441 70.0218 PRESSAVG: 48654000 55.1556 37.8036 -1.91842 37.8036 -61.4237 38.3948 -1.91842 38.3948 4.1945 GPRESSAVG: 48654000 55.8284 38.2082 -2.58593 36.6209 -59.1906 38.4389 -2.62904 37.6417 2.99143 TIMING: 48654000 CPU: 92410.2, 0.00927937/step Wall: 92410.2, 0.00927937/step, 3.46945 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48654000 1892.8192 10417.8358 6935.7353 95.4127 -80896.9532 316.0341 0.0000 0.0000 24342.6887 -36896.4274 309.3501 -61239.1161 -36716.3174 310.1144 6.1220 14.2022 351361.3656 -0.6912 -0.1236 PRESSURE: 48654500 -448.413 -36.0066 -207.831 -36.0066 -388.489 -308.807 -207.831 -308.807 -123.709 GPRESSURE: 48654500 -486.035 -114.017 -264.629 -113.226 -373.56 -409.995 -134.681 -253.482 -76.4237 PRESSAVG: 48654500 22.6057 -6.53931 -16.9899 -6.53931 -36.291 8.56702 -16.9899 8.56702 -18.1574 GPRESSAVG: 48654500 23.3911 -7.0656 -16.7502 -5.2599 -36.6877 6.38961 -16.7573 7.97824 -17.956 TIMING: 48654500 CPU: 92414.8, 0.00920313/step Wall: 92414.8, 0.00920313/step, 3.43967 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48654500 1951.7180 10380.5987 6928.1056 98.5441 -80828.8994 301.7705 0.0000 0.0000 24180.3965 -36987.7661 307.2876 -61168.1626 -36809.6562 311.1765 -320.2036 -312.0062 351616.2336 -10.6142 -10.4175 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 54.6179 64.0925 192.31 64.0925 -429.989 38.6552 192.31 38.6552 -270.448 GPRESSURE: 48655000 59.4213 -76.7134 154.772 -110.584 -379.003 96.6549 121.611 133.602 -301.102 PRESSAVG: 48655000 38.8791 -4.98693 29.2708 -4.98693 -59.3864 22.3955 29.2708 22.3955 -10.7027 GPRESSAVG: 48655000 37.6457 -6.3582 31.5579 -5.5982 -59.1594 21.3671 28.2492 23.5652 -11.123 TIMING: 48655000 CPU: 92419.5, 0.00928266/step Wall: 92419.5, 0.00928266/step, 3.4681 hours remaining, 3950.980469 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: 48655000 1949.4889 10483.7238 6946.6219 103.5833 -81603.1534 668.2273 0.0000 0.0000 24376.6815 -37074.8268 309.7820 -61451.5083 -36893.5878 310.4744 -215.2731 -206.8945 350721.2291 -10.4033 -10.8789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48655000 LDB: ============= START OF LOAD BALANCING ============== 92424.7 LDB: ============== END OF LOAD BALANCING =============== 92424.7 LDB: =============== DONE WITH MIGRATION ================ 92424.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92425.1 LDB: Largest compute 1084 load 0.043699 is 13.3% of average load 0.327953 LDB: Average compute 0.011190 is 3.4% of average load 0.327953 LDB: TIME 92425.1 LOAD: AVG 0.327953 MAX 0.351279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92425.1 LOAD: AVG 0.327953 MAX 0.351279 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92425.1 LOAD: AVG 0.327953 MAX 0.345725 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92425.1 LDB: =============== DONE WITH MIGRATION ================ 92425.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48655500 -89.1081 -59.8633 -65.3492 -59.8633 -409.499 -124.063 -65.3492 -124.063 -315.781 GPRESSURE: 48655500 -205.653 -21.766 60.7894 22.3919 -342.963 114.501 -19.4974 -115.281 -244.659 PRESSAVG: 48655500 -24.2093 -3.23142 -35.4568 -3.23142 -38.56 60.1404 -35.4568 60.1404 27.4716 GPRESSAVG: 48655500 -23.4503 -4.5083 -34.4074 -2.11272 -40.7902 60.221 -36.4935 58.5177 28.3002 TIMING: 48655500 CPU: 92424.1, 0.00925078/step Wall: 92424.1, 0.00925078/step, 3.45491 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48655500 1900.0523 10655.6264 6957.8910 91.4495 -81397.5646 603.7487 0.0000 0.0000 24396.4034 -36792.3935 310.0327 -61188.7968 -36602.3905 310.4717 -271.4627 -264.4250 351303.4298 -11.7659 -11.9801 PRESSURE: 48656000 -6.07607 -9.26257 -208.841 -9.26257 -215.741 316.131 -208.841 316.131 -796.038 GPRESSURE: 48656000 90.5264 287.968 -97.6319 -205.622 -253.373 235.611 -286.607 216.324 -802.838 PRESSAVG: 48656000 71.559 29.3539 -40.51 29.3539 -18.2857 28.4343 -40.51 28.4343 34.3505 GPRESSAVG: 48656000 70.0762 31.0312 -39.9077 29.8941 -17.3623 26.873 -39.9031 28.0472 34.6211 TIMING: 48656000 CPU: 92428.7, 0.00923713/step Wall: 92428.7, 0.00923713/step, 3.44853 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48656000 1895.6512 10527.3569 6882.9241 99.4447 -81287.7036 554.2699 0.0000 0.0000 24406.4652 -36921.5916 310.1605 -61328.0568 -36740.1496 310.5385 -339.2852 -321.8950 349307.1654 29.2079 29.1117 PRESSURE: 48656500 -137.367 -93.1985 -32.0245 -93.1985 -189.876 75.2042 -32.0245 75.2042 531.91 GPRESSURE: 48656500 10.4438 -28.2993 -82.5854 135.576 -81.8888 101.996 -185.912 4.51889 357.891 PRESSAVG: 48656500 -51.3325 85.5594 -67.4283 85.5594 12.8463 -31.5052 -67.4283 -31.5052 -12.0284 GPRESSAVG: 48656500 -50.439 84.8094 -67.7407 86.604 10.8391 -31.2977 -69.8071 -32.8428 -12.7962 TIMING: 48656500 CPU: 92433.4, 0.00934379/step Wall: 92433.4, 0.00934378/step, 3.48705 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48656500 1912.5428 10417.9044 6864.5962 89.2140 -81220.8102 560.4401 0.0000 0.0000 24363.6594 -37012.4533 309.6166 -61376.1127 -36830.0967 309.9868 68.2222 95.4818 351452.9378 -16.8382 -17.4654 LDB: ============= START OF LOAD BALANCING ============== 92439.6 LDB: ============== END OF LOAD BALANCING =============== 92439.6 LDB: =============== DONE WITH MIGRATION ================ 92439.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92440 LDB: Largest compute 3084 load 0.044974 is 13.7% of average load 0.327281 LDB: Average compute 0.011199 is 3.4% of average load 0.327281 LDB: TIME 92440 LOAD: AVG 0.327281 MAX 0.352631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92440 LOAD: AVG 0.327281 MAX 0.352631 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92440 LOAD: AVG 0.327281 MAX 0.345069 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92440 LDB: =============== DONE WITH MIGRATION ================ 92440 Info: useSync: 1 useProxySync: 0 PRESSURE: 48657000 -474.085 39.1596 -371.554 39.1596 -234.73 -142.31 -371.554 -142.31 -461.972 GPRESSURE: 48657000 -540.959 -107.813 -389.403 30.068 -177.196 -139.984 -424.948 -20.9747 -368.261 PRESSAVG: 48657000 -26.713 26.1464 -33.713 26.1464 62.4783 20.7993 -33.713 20.7993 3.49212 GPRESSAVG: 48657000 -26.8523 25.4191 -33.117 25.79 60.9876 21.7088 -32.576 20.141 2.5458 TIMING: 48657000 CPU: 92438.1, 0.0093614/step Wall: 92438.1, 0.0093614/step, 3.49232 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48657000 1928.4204 10479.3930 6885.1536 79.2716 -81173.7284 732.8050 0.0000 0.0000 24327.3178 -36741.3668 309.1547 -61068.6846 -36557.9392 310.8308 -390.2626 -362.1386 351043.0407 13.0858 12.2270 PRESSURE: 48657500 -277.099 -229.365 152.285 -229.365 398.831 -9.60226 152.285 -9.60226 79.5447 GPRESSURE: 48657500 -310.821 -332.868 194.362 -168.686 331.856 -33.1533 65.7902 26.702 202.912 PRESSAVG: 48657500 -27.9357 22.0044 52.1618 22.0044 26.1111 51.1615 52.1618 51.1615 9.06215 GPRESSAVG: 48657500 -27.6056 21.4203 51.7512 22.5068 25.0279 48.2961 51.1532 51.2851 9.99905 TIMING: 48657500 CPU: 92442.7, 0.00922443/step Wall: 92442.7, 0.00922443/step, 3.43995 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48657500 1924.1826 10484.5182 6893.4101 90.1292 -81057.5109 567.3713 0.0000 0.0000 24516.0640 -36581.8353 311.5533 -61097.8994 -36403.0026 311.2530 67.0923 74.6491 350394.5410 2.4125 2.4738 PRESSURE: 48658000 -41.767 73.7595 -12.2176 73.7595 68.3276 17.7451 -12.2176 17.7451 -320.737 GPRESSURE: 48658000 77.5664 -20.4786 -13.3324 35.8963 82.9883 103.485 -112.384 167.318 -368.371 PRESSAVG: 48658000 -66.1926 45.075 36.7032 45.075 12.5747 41.8638 36.7032 41.8638 1.77311 GPRESSAVG: 48658000 -65.5972 47.677 35.0393 45.1926 11.2566 41.7231 36.6617 41.1693 0.0179285 TIMING: 48658000 CPU: 92447.3, 0.0092691/step Wall: 92447.3, 0.0092691/step, 3.45531 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48658000 1940.4879 10490.2125 6912.8167 83.4385 -80957.8930 485.6407 0.0000 0.0000 24503.1791 -36542.1176 311.3896 -61045.2967 -36355.7482 311.8999 -98.0588 -69.2720 351029.2844 -17.2816 -18.1076 PRESSURE: 48658500 35.6854 61.4468 52.4682 61.4468 12.0595 118.93 52.4682 118.93 6.49152 GPRESSURE: 48658500 42.7327 -7.38605 224.414 -26.1229 27.5752 154.121 76.9155 116.112 39.0107 PRESSAVG: 48658500 30.0776 24.2701 -10.0038 24.2701 -24.4843 8.407 -10.0038 8.407 -10.4148 GPRESSAVG: 48658500 30.2361 24.5283 -9.38895 24.5393 -25.2906 10.9827 -10.1054 6.77163 -9.5841 TIMING: 48658500 CPU: 92452, 0.00928211/step Wall: 92452, 0.00928211/step, 3.45888 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48658500 1884.6314 10491.7605 6930.0528 90.4768 -81224.1766 613.7297 0.0000 0.0000 24617.5419 -36595.9835 312.8429 -61213.5254 -36419.7823 311.7039 18.0788 36.4395 350984.5951 -1.6071 -1.5462 LDB: ============= START OF LOAD BALANCING ============== 92454.4 LDB: ============== END OF LOAD BALANCING =============== 92454.4 LDB: =============== DONE WITH MIGRATION ================ 92454.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92454.8 LDB: Largest compute 3083 load 0.046118 is 14.0% of average load 0.328883 LDB: Average compute 0.011217 is 3.4% of average load 0.328883 LDB: TIME 92454.8 LOAD: AVG 0.328883 MAX 0.349622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92454.8 LOAD: AVG 0.328883 MAX 0.349622 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92454.8 LOAD: AVG 0.328883 MAX 0.346039 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92454.8 LDB: =============== DONE WITH MIGRATION ================ 92454.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48659000 185.58 15.7967 -11.7702 15.7967 456.927 155.101 -11.7702 155.101 162.779 GPRESSURE: 48659000 138.573 97.3178 79.1425 64.6745 551.089 126.726 -40.0192 42.2927 200.341 PRESSAVG: 48659000 76.9998 0.692924 -52.456 0.692924 -27.127 -51.9319 -52.456 -51.9319 7.71738 GPRESSAVG: 48659000 78.4793 0.91747 -51.3335 0.694115 -27.9201 -52.7223 -52.4995 -52.7956 7.57653 TIMING: 48659000 CPU: 92456.6, 0.00927362/step Wall: 92456.6, 0.00927362/step, 3.45442 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48659000 1964.9326 10367.1095 6862.7838 92.1788 -81182.2275 626.4075 0.0000 0.0000 24187.2472 -37081.5679 307.3747 -61268.8152 -36900.8036 311.8105 268.4287 296.6678 350109.9288 19.1967 19.3786 PRESSURE: 48659500 -265.605 -289.888 55.3097 -289.888 -62.2317 -4.97662 55.3097 -4.97662 203.144 GPRESSURE: 48659500 -362.684 -211.09 94.3434 -153.639 -31.2971 -47.1443 -187.021 100.905 286.436 PRESSAVG: 48659500 33.1423 34.9564 -37.3063 34.9564 -30.7091 39.5041 -37.3063 39.5041 -7.82256 GPRESSAVG: 48659500 32.9859 35.1924 -38.4344 34.5859 -32.0328 39.8882 -36.7555 38.0284 -8.96216 TIMING: 48659500 CPU: 92461.2, 0.00919968/step Wall: 92461.2, 0.00919968/step, 3.4256 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48659500 1894.4649 10486.8758 6866.7740 85.8495 -81619.5060 825.9934 0.0000 0.0000 24271.0864 -37188.4619 308.4401 -61459.5483 -37010.1250 308.4281 -41.5643 -35.8483 350047.2963 -1.7964 -2.6697 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 -292.42 -96.2361 -169.421 -96.2361 -72.3676 169.22 -169.421 169.22 -227.036 GPRESSURE: 48660000 -223.904 -139.549 -274.013 -190.969 -65.6462 157.197 -96.2818 294.155 -243.273 PRESSAVG: 48660000 13.6957 47.8128 -36.4481 47.8128 14.0313 12.5509 -36.4481 12.5509 8.23985 GPRESSAVG: 48660000 14.7729 48.6431 -37.0676 49.1664 13.2756 14.7822 -37.3121 14.6369 8.47885 TIMING: 48660000 CPU: 92465.8, 0.00926591/step Wall: 92465.8, 0.00926592/step, 3.44898 hours remaining, 3950.980469 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: 48660000 1953.7778 10471.6216 6911.3585 94.5767 -81244.0256 515.6520 0.0000 0.0000 24369.1240 -36927.9151 309.6860 -61297.0391 -36752.1216 309.6293 -197.2745 -177.6077 349147.8717 11.9890 12.1758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48660000 LDB: ============= START OF LOAD BALANCING ============== 92469.2 LDB: ============== END OF LOAD BALANCING =============== 92469.2 LDB: =============== DONE WITH MIGRATION ================ 92469.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92469.6 LDB: Largest compute 238 load 0.042576 is 12.9% of average load 0.329509 LDB: Average compute 0.011266 is 3.4% of average load 0.329509 LDB: TIME 92469.6 LOAD: AVG 0.329509 MAX 0.356804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92469.6 LOAD: AVG 0.329509 MAX 0.356804 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92469.6 LOAD: AVG 0.329509 MAX 0.347419 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92469.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92469.6 PRESSURE: 48660500 700.868 -133.697 103.437 -133.697 664.995 313.629 103.437 313.629 -146.174 GPRESSURE: 48660500 632.096 -131.279 179.137 -200.882 642.493 207.198 -7.1987 331.067 -12.9592 PRESSAVG: 48660500 36.5645 39.8299 -36.9268 39.8299 31.7181 14.2151 -36.9268 14.2151 -19.653 GPRESSAVG: 48660500 34.1451 41.0293 -37.096 38.0838 31.8344 14.0701 -36.5349 12.0047 -19.7492 TIMING: 48660500 CPU: 92470.5, 0.00933218/step Wall: 92470.5, 0.00933218/step, 3.47235 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48660500 1885.1514 10527.3283 6882.6575 94.4279 -81404.9513 615.4915 0.0000 0.0000 24597.1276 -36802.7671 312.5835 -61399.8946 -36628.1671 310.9809 406.5629 420.5435 348142.2493 16.2099 15.4101 PRESSURE: 48661000 -326.984 170.069 -30.3291 170.069 -128.308 -248.454 -30.3291 -248.454 -159.489 GPRESSURE: 48661000 -212.981 273.759 -105.326 250.125 -106.824 -154.565 -153.216 -356.767 -148.502 PRESSAVG: 48661000 20.9529 19.304 -39.5018 19.304 4.93828 15.6144 -39.5018 15.6144 -9.9657 GPRESSAVG: 48661000 22.761 19.7583 -40.1723 21.1669 4.5669 16.1145 -38.9027 15.5436 -10.5034 TIMING: 48661000 CPU: 92475.2, 0.00928675/step Wall: 92475.2, 0.00928675/step, 3.45415 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48661000 1902.7722 10438.3625 6959.1061 104.5108 -81267.1718 577.8293 0.0000 0.0000 24566.5391 -36718.0518 312.1948 -61284.5909 -36538.8554 311.6916 -204.9270 -156.1025 349220.7866 5.3085 5.6082 PRESSURE: 48661500 -575.292 -80.7957 -10.0655 -80.7957 62.6303 -152.778 -10.0655 -152.778 -159.165 GPRESSURE: 48661500 -423.822 -37.3611 -97.6018 -74.0714 -116.185 -300.355 -102.265 -61.552 -13.5436 PRESSAVG: 48661500 53.7727 42.4346 -4.322 42.4346 17.2452 -0.830899 -4.322 -0.830899 -4.75105 GPRESSAVG: 48661500 52.7051 40.8245 -3.50221 41.8277 17.5884 -0.17311 -4.16553 -2.50668 -3.2649 TIMING: 48661500 CPU: 92479.8, 0.00926029/step Wall: 92479.8, 0.00926029/step, 3.44303 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48661500 1911.5737 10438.7753 6873.0950 85.7628 -81094.6392 490.0338 0.0000 0.0000 24513.4166 -36781.9820 311.5197 -61295.3986 -36603.5812 312.3295 -223.9423 -184.5169 349602.6787 22.0890 22.3428 LDB: ============= START OF LOAD BALANCING ============== 92484.1 LDB: ============== END OF LOAD BALANCING =============== 92484.1 LDB: =============== DONE WITH MIGRATION ================ 92484.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92484.5 LDB: Largest compute 3083 load 0.041871 is 12.7% of average load 0.329406 LDB: Average compute 0.011222 is 3.4% of average load 0.329406 LDB: TIME 92484.5 LOAD: AVG 0.329406 MAX 0.357645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92484.5 LOAD: AVG 0.329406 MAX 0.357645 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92484.5 LOAD: AVG 0.329406 MAX 0.347228 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92484.5 LDB: =============== DONE WITH MIGRATION ================ 92484.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48662000 -304.169 124.09 522.204 124.09 -171.792 117.562 522.204 117.562 363.438 GPRESSURE: 48662000 -235.525 10.5479 459.273 183.685 -163.302 -98.3593 265.799 114.942 325.069 PRESSAVG: 48662000 18.5969 63.2405 -21.6851 63.2405 13.5465 -13.4778 -21.6851 -13.4778 -15.3538 GPRESSAVG: 48662000 19.4193 63.6615 -21.0713 63.1811 12.2505 -12.0465 -18.7649 -13.4915 -14.4155 TIMING: 48662000 CPU: 92484.4, 0.00928493/step Wall: 92484.4, 0.00928493/step, 3.4509 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48662000 1947.9514 10430.6480 6929.5825 92.0703 -81331.4860 627.7760 0.0000 0.0000 24607.0156 -36696.4424 312.7092 -61303.4580 -36516.7628 311.5400 -37.5075 -24.5861 350281.0805 5.5965 5.7514 PRESSURE: 48662500 475.95 -29.1876 170.881 -29.1876 9.37177 118.989 170.881 118.989 -406.347 GPRESSURE: 48662500 467.346 -80.0649 121.609 24.8129 57.1834 212.522 165.468 132.037 -396.082 PRESSAVG: 48662500 1.36139 15.3965 -26.6734 15.3965 6.45379 -20.9238 -26.6734 -20.9238 7.61887 GPRESSAVG: 48662500 -0.206155 13.5799 -26.0966 17.5966 7.01337 -22.2959 -28.7798 -19.1242 5.42622 TIMING: 48662500 CPU: 92489.1, 0.0093299/step Wall: 92489.1, 0.0093299/step, 3.46632 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48662500 1931.5972 10312.9544 6871.9883 87.9566 -81108.6666 514.6725 0.0000 0.0000 24589.6181 -36799.8794 312.4881 -61389.4975 -36615.7102 311.4105 26.3249 42.8156 349674.3101 5.1447 4.0778 PRESSURE: 48663000 -476.723 -37.8718 135.963 -37.8718 118.332 -250.326 135.963 -250.326 -51.6208 GPRESSURE: 48663000 -373.249 25.8448 145.879 99.1183 95.5708 -404.986 166.135 -90.0931 -56.7026 PRESSAVG: 48663000 46.5831 -46.1754 -4.5187 -46.1754 0.109422 -10.3549 -4.5187 -10.3549 -2.79486 GPRESSAVG: 48663000 48.2138 -44.4498 -4.09472 -48.392 -1.31989 -10.7921 -5.84436 -10.8695 -1.52747 TIMING: 48663000 CPU: 92493.8, 0.00934563/step Wall: 92493.8, 0.00934563/step, 3.47086 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48663000 1861.4987 10424.8282 6892.7209 88.4089 -81411.1887 682.5164 0.0000 0.0000 24470.0600 -36991.1556 310.9687 -61461.2156 -36814.9290 311.7253 -136.6705 -111.4604 350778.0940 14.6326 15.1221 LDB: ============= START OF LOAD BALANCING ============== 92499 LDB: ============== END OF LOAD BALANCING =============== 92499 LDB: =============== DONE WITH MIGRATION ================ 92499 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92499.4 LDB: Largest compute 1744 load 0.042673 is 13.0% of average load 0.328645 LDB: Average compute 0.011197 is 3.4% of average load 0.328645 LDB: TIME 92499.4 LOAD: AVG 0.328645 MAX 0.354597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92499.4 LOAD: AVG 0.328645 MAX 0.354597 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92499.4 LOAD: AVG 0.328645 MAX 0.346232 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92499.4 LDB: =============== DONE WITH MIGRATION ================ 92499.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48663500 -184.134 -302.805 -127.594 -302.805 -377.759 -76.995 -127.594 -76.995 -446.444 GPRESSURE: 48663500 -51.51 -271.004 -26.1745 -263.246 -304.009 -189.205 -42.7932 -130.039 -500.294 PRESSAVG: 48663500 -22.9632 27.7702 -19.2276 27.7702 0.294351 22.6067 -19.2276 22.6067 9.72349 GPRESSAVG: 48663500 -24.441 25.3201 -18.0936 28.6152 1.69311 20.214 -18.0492 20.198 7.29111 TIMING: 48663500 CPU: 92498.4, 0.00935864/step Wall: 92498.4, 0.00935864/step, 3.47439 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48663500 1947.1053 10464.9694 6876.8002 74.1568 -81159.5489 739.6808 0.0000 0.0000 24127.6312 -36929.2053 306.6171 -61056.8365 -36756.6796 310.4249 -336.1122 -285.2710 352193.5263 -4.3151 -5.1523 PRESSURE: 48664000 -146.698 -223.274 -1.16673 -223.274 371.043 -28.6309 -1.16673 -28.6309 -21.3971 GPRESSURE: 48664000 -34.8869 -166.179 -31.3004 -175.079 266.44 98.6874 -55.8596 116.463 40.3252 PRESSAVG: 48664000 -2.04379 47.575 -3.81803 47.575 1.89315 -31.0992 -3.81803 -31.0992 15.4003 GPRESSAVG: 48664000 -0.770118 48.3696 -4.47684 47.0351 2.1272 -30.7342 -5.06353 -30.8863 15.0395 TIMING: 48664000 CPU: 92503.1, 0.0092891/step Wall: 92503.1, 0.0092891/step, 3.44729 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48664000 1858.4498 10368.8840 6889.9772 90.3327 -81333.0588 608.3481 0.0000 0.0000 24492.2064 -37024.8605 311.2501 -61517.0669 -36842.6716 310.6564 67.6494 90.6260 350547.1038 5.0832 5.4655 PRESSURE: 48664500 239.354 -37.7708 -193.902 -37.7708 -296.639 177.855 -193.902 177.855 -447.092 GPRESSURE: 48664500 140.871 6.85784 -189.876 -59.6499 -334.156 62.4289 -151.466 122.611 -318.77 PRESSAVG: 48664500 -23.2286 5.13399 -31.9232 5.13399 26.0245 -24.4497 -31.9232 -24.4497 -32.0807 GPRESSAVG: 48664500 -23.5245 4.6484 -32.2249 5.88893 24.98 -27.1826 -32.8495 -23.9459 -31.4621 TIMING: 48664500 CPU: 92507.7, 0.00929293/step Wall: 92507.7, 0.00929293/step, 3.44742 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48664500 1886.1236 10575.2567 6933.3174 93.0411 -81505.5807 868.9229 0.0000 0.0000 24294.7695 -36854.1495 308.7411 -61148.9190 -36691.5670 310.6562 -168.1253 -170.6851 352013.6078 -9.7616 -10.0022 LDB: ============= START OF LOAD BALANCING ============== 92513.9 LDB: ============== END OF LOAD BALANCING =============== 92513.9 LDB: =============== DONE WITH MIGRATION ================ 92513.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92514.3 LDB: Largest compute 3084 load 0.045357 is 13.8% of average load 0.328230 LDB: Average compute 0.011200 is 3.4% of average load 0.328230 LDB: TIME 92514.3 LOAD: AVG 0.32823 MAX 0.358985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92514.3 LOAD: AVG 0.32823 MAX 0.358985 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92514.3 LOAD: AVG 0.32823 MAX 0.34529 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92514.3 LDB: =============== DONE WITH MIGRATION ================ 92514.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48665000 WRITING COORDINATES TO RESTART FILE AT STEP 48665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48665000 49.8977 109.962 50.3238 109.962 26.3931 -26.483 50.3238 -26.483 -458.076 GPRESSURE: 48665000 22.0182 91.5896 127.914 -24.1532 -31.7193 63.7023 -125.601 -26.8973 -312.282 PRESSAVG: 48665000 18.5965 21.7694 -38.1089 21.7694 31.8789 26.6385 -38.1089 26.6385 -29.1419 GPRESSAVG: 48665000 19.3617 19.8288 -38.5076 21.8328 29.475 27.7217 -38.0958 27.0661 -28.813 TIMING: 48665000 CPU: 92512.4, 0.00935868/step Wall: 92512.4, 0.00935869/step, 3.47051 hours remaining, 3950.980469 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: 48665000 1878.9910 10343.1324 6903.3025 84.1591 -81256.2215 544.8703 0.0000 0.0000 24667.6222 -36834.1440 313.4794 -61501.7662 -36659.4615 310.3053 -127.2616 -107.3278 349574.8486 7.1112 6.6745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48665000 PRESSURE: 48665500 232.908 -11.3296 -30.4684 -11.3296 222.063 -285.206 -30.4684 -285.206 342.95 GPRESSURE: 48665500 280.255 -204.399 -186.192 116.683 222.752 -227.449 -191.061 -222.194 325.714 PRESSAVG: 48665500 -22.4865 40.785 -28.5903 40.785 42.926 56.0703 -28.5903 56.0703 10.9023 GPRESSAVG: 48665500 -23.6335 42.2208 -28.6866 42.691 43.4536 55.0291 -30.0934 56.9554 9.31408 TIMING: 48665500 CPU: 92517, 0.00922094/step Wall: 92517, 0.00922094/step, 3.41815 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48665500 1916.7888 10532.7466 6956.4260 83.3555 -81311.1049 622.2040 0.0000 0.0000 24518.5759 -36681.0081 311.5853 -61199.5840 -36508.1608 311.2964 265.9735 276.2403 349992.8740 10.4473 9.7114 PRESSURE: 48666000 -92.9466 -98.231 8.57016 -98.231 54.3512 -68.9166 8.57016 -68.9166 -168.307 GPRESSURE: 48666000 -43.5715 -83.2264 1.29825 -16.6434 72.4256 -88.8864 -94.9962 -15.5059 -198.916 PRESSAVG: 48666000 37.673 45.6825 -20.4152 45.6825 -11.491 -52.3221 -20.4152 -52.3221 10.2099 GPRESSAVG: 48666000 38.2886 45.6591 -21.0085 45.4368 -11.6728 -52.2309 -20.3599 -52.5743 9.38189 TIMING: 48666000 CPU: 92521.6, 0.00924778/step Wall: 92521.6, 0.00924778/step, 3.42682 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48666000 1913.2338 10507.0055 6869.0426 85.1085 -81546.1357 870.0544 0.0000 0.0000 24545.9718 -36755.7191 311.9334 -61301.6909 -36572.2769 311.8835 -68.9676 -56.6873 350595.3448 12.1306 11.9992 PRESSURE: 48666500 -151.54 -251.824 116.952 -251.824 -217.152 214.315 116.952 214.315 96.7044 GPRESSURE: 48666500 -16.9898 -21.4889 146.947 -251.169 -261.033 157.552 72.5518 329.227 118.702 PRESSAVG: 48666500 19.1718 11.4943 47.6719 11.4943 -17.9368 -22.6281 47.6719 -22.6281 5.91987 GPRESSAVG: 48666500 19.1849 10.5692 46.8871 13.9366 -16.4238 -22.1438 48.5569 -21.4405 4.13424 TIMING: 48666500 CPU: 92526.3, 0.00921653/step Wall: 92526.3, 0.00921652/step, 3.41395 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48666500 1926.9564 10453.5051 6829.7529 82.6162 -81046.6510 698.7628 0.0000 0.0000 24470.4501 -36584.6075 310.9737 -61055.0576 -36418.2245 311.6474 -90.6624 -53.1068 353076.3954 2.3850 2.2985 LDB: ============= START OF LOAD BALANCING ============== 92528.7 LDB: ============== END OF LOAD BALANCING =============== 92528.7 LDB: =============== DONE WITH MIGRATION ================ 92528.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92529.1 LDB: Largest compute 3084 load 0.043104 is 13.2% of average load 0.326921 LDB: Average compute 0.011138 is 3.4% of average load 0.326921 LDB: TIME 92529.1 LOAD: AVG 0.326921 MAX 0.353027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92529.1 LOAD: AVG 0.326921 MAX 0.353027 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92529.1 LOAD: AVG 0.326921 MAX 0.344511 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92529.1 LDB: =============== DONE WITH MIGRATION ================ 92529.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48667000 -89.7885 366.157 292.373 366.157 -255.544 141.79 292.373 141.79 -781.07 GPRESSURE: 48667000 -53.1632 102.793 306.373 205.777 -235.085 123.226 152.221 38.1198 -838.667 PRESSAVG: 48667000 25.0555 0.847881 -9.08839 0.847881 46.9532 -8.78074 -9.08839 -8.78074 19.5717 GPRESSAVG: 48667000 23.2275 -0.618538 -9.30235 0.979899 48.4439 -10.6212 -11.3607 -9.56931 19.3406 TIMING: 48667000 CPU: 92530.9, 0.00920259/step Wall: 92530.9, 0.00920259/step, 3.40751 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48667000 1970.6500 10604.7821 6934.3328 90.3041 -81063.3561 626.0437 0.0000 0.0000 24689.1985 -36148.0450 313.7535 -60837.2435 -35983.2414 312.4901 -375.4677 -375.6386 351167.0600 30.5268 30.3374 PRESSURE: 48667500 92.4492 -149.217 145.02 -149.217 257.088 -247.359 145.02 -247.359 -49.2235 GPRESSURE: 48667500 116.43 -275.017 71.255 -30.4013 216.561 -221.659 280.152 -192.388 -15.0589 PRESSAVG: 48667500 -43.9614 7.40476 -10.637 7.40476 38.9332 -21.1836 -10.637 -21.1836 -8.45094 GPRESSAVG: 48667500 -45.6947 7.76163 -11.285 7.9399 38.5314 -21.9925 -6.78493 -21.066 -9.35357 TIMING: 48667500 CPU: 92535.5, 0.00919218/step Wall: 92535.5, 0.00919218/step, 3.40238 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48667500 1971.3161 10565.7456 6915.2859 86.7763 -81158.4933 588.0169 0.0000 0.0000 24548.6130 -36482.7395 311.9670 -61031.3525 -36309.8125 312.9739 100.1046 105.9776 351274.6844 -4.4930 -5.5056 PRESSURE: 48668000 -540.934 -142.203 283.026 -142.203 53.9764 118.394 283.026 118.394 579.689 GPRESSURE: 48668000 -596.764 -237.616 372.794 150.636 159.365 167.34 46.2969 136.674 654.14 PRESSAVG: 48668000 -19.2866 24.1333 -5.49178 24.1333 -7.94493 47.1558 -5.49178 47.1558 10.0449 GPRESSAVG: 48668000 -17.4354 23.6146 -3.64439 24.8491 -8.70444 47.1187 -6.88807 46.6332 8.22256 TIMING: 48668000 CPU: 92540.1, 0.00923433/step Wall: 92540.1, 0.00923433/step, 3.4167 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48668000 1937.9743 10446.7014 6843.4738 77.6999 -81037.8595 485.0277 0.0000 0.0000 24239.7981 -37007.1843 308.0425 -61246.9824 -36836.6109 310.7539 30.9105 72.2472 350892.9689 -5.7289 -5.9724 LDB: ============= START OF LOAD BALANCING ============== 92543.4 LDB: ============== END OF LOAD BALANCING =============== 92543.4 LDB: =============== DONE WITH MIGRATION ================ 92543.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92543.8 LDB: Largest compute 3084 load 0.046507 is 14.2% of average load 0.327883 LDB: Average compute 0.011157 is 3.4% of average load 0.327883 LDB: TIME 92543.8 LOAD: AVG 0.327883 MAX 0.351333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92543.8 LOAD: AVG 0.327883 MAX 0.351333 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92543.8 LOAD: AVG 0.327883 MAX 0.345475 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92543.8 LDB: =============== DONE WITH MIGRATION ================ 92543.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48668500 64.7087 211.405 29.1648 211.405 -142.121 -75.3623 29.1648 -75.3623 377.366 GPRESSURE: 48668500 -15.8156 209.698 88.5415 113.989 -188.751 -20.7329 85.8954 -111.842 559.763 PRESSAVG: 48668500 -104.354 22.8202 95.1243 22.8202 68.0153 30.7671 95.1243 30.7671 -9.98498 GPRESSAVG: 48668500 -105.697 22.974 95.4583 21.7335 68.2084 30.3349 96.0303 28.441 -11.1333 TIMING: 48668500 CPU: 92544.7, 0.00920475/step Wall: 92544.7, 0.00920475/step, 3.40448 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48668500 1876.2730 10447.6605 6883.6529 82.3791 -81523.0052 684.1455 0.0000 0.0000 24449.1117 -37099.7825 310.7025 -61548.8941 -36923.1448 309.7841 99.9847 118.3987 350870.0818 -15.4412 -16.2072 PRESSURE: 48669000 33.8564 149.718 68.7864 149.718 -406.717 168.135 68.7864 168.135 -369.798 GPRESSURE: 48669000 -22.3169 -2.34158 100.965 96.5565 -323.44 276.457 -99.2821 0.234704 -373.146 PRESSAVG: 48669000 16.0869 -11.2695 27.3221 -11.2695 19.1065 -37.3023 27.3221 -37.3023 8.56426 GPRESSAVG: 48669000 17.3174 -13.2218 26.0761 -11.2879 17.1428 -36.8389 27.2509 -36.9694 7.02218 TIMING: 48669000 CPU: 92549.3, 0.0092101/step Wall: 92549.3, 0.0092101/step, 3.40518 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48669000 1896.5981 10285.3987 6973.6589 83.3805 -81106.7512 441.3996 0.0000 0.0000 24383.3563 -37042.9590 309.8669 -61426.3154 -36857.1074 309.8138 -247.5527 -239.6344 352394.6522 14.5859 13.8275 PRESSURE: 48669500 -411.56 -132.187 50.8436 -132.187 395.712 -24.5682 50.8436 -24.5682 -385.367 GPRESSURE: 48669500 -184.472 9.0717 -11.8154 -160.506 382.034 43.9532 140.295 3.23476 -509.77 PRESSAVG: 48669500 -15.5241 0.868404 19.1853 0.868404 -3.57916 -24.8297 19.1853 -24.8297 -10.3461 GPRESSAVG: 48669500 -15.0678 1.16864 18.877 1.50769 -3.93768 -26.2613 17.5964 -26.1458 -11.8351 TIMING: 48669500 CPU: 92553.9, 0.00914999/step Wall: 92553.9, 0.00914999/step, 3.38168 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48669500 1897.3867 10380.4990 6936.3128 85.8165 -81361.1479 639.7765 0.0000 0.0000 24308.5085 -37112.8480 308.9157 -61421.3564 -36928.5141 309.9746 -133.7381 -104.0695 352184.4070 -9.8164 -10.2802 LDB: ============= START OF LOAD BALANCING ============== 92558.2 LDB: ============== END OF LOAD BALANCING =============== 92558.2 LDB: =============== DONE WITH MIGRATION ================ 92558.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92558.5 LDB: Largest compute 3084 load 0.044438 is 13.6% of average load 0.327882 LDB: Average compute 0.011186 is 3.4% of average load 0.327882 LDB: TIME 92558.5 LOAD: AVG 0.327882 MAX 0.348366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92558.5 LOAD: AVG 0.327882 MAX 0.348366 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92558.5 LOAD: AVG 0.327882 MAX 0.344378 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92558.5 LDB: =============== DONE WITH MIGRATION ================ 92558.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48670000 61.9541 186.761 110.463 186.761 -74.757 -89.4323 110.463 -89.4323 348.993 GPRESSURE: 48670000 110.012 202.518 62.532 63.4527 -125.729 -123.882 99.0687 -129.957 419.126 PRESSAVG: 48670000 -16.166 54.507 -37.5957 54.507 5.99123 -29.9948 -37.5957 -29.9948 1.63381 GPRESSAVG: 48670000 -18.6147 55.1902 -35.9833 54.9859 6.28906 -29.3122 -36.3714 -30.0329 1.01925 TIMING: 48670000 CPU: 92558.5, 0.00925579/step Wall: 92558.5, 0.00925579/step, 3.4195 hours remaining, 3950.980469 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: 48670000 1937.3860 10466.4813 6918.7773 92.3534 -81535.3991 868.3029 0.0000 0.0000 24395.5068 -36856.5915 310.0213 -61252.0983 -36681.8551 309.6586 112.0634 134.4698 350734.6057 -2.8470 -3.7688 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 PRESSURE: 48670500 -319.186 147.626 105.582 147.626 -164.561 -34.2953 105.582 -34.2953 -291.3 GPRESSURE: 48670500 -239.665 365.98 67.6342 180.049 -186.9 -219.126 18.7011 29.9711 -355.324 PRESSAVG: 48670500 -6.47148 21.1292 20.5714 21.1292 19.4301 15.3998 20.5714 15.3998 3.62173 GPRESSAVG: 48670500 -6.44551 21.4385 21.7262 21.3373 20.3212 14.0457 21.2978 15.361 3.17137 TIMING: 48670500 CPU: 92563.1, 0.00924345/step Wall: 92563.1, 0.00924345/step, 3.41366 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48670500 1891.9629 10400.2004 6862.7709 82.3273 -81194.7949 453.0711 0.0000 0.0000 24369.7676 -37134.6947 309.6942 -61504.4624 -36950.1673 310.5861 -258.3492 -260.6297 350371.7639 5.5268 5.6824 PRESSURE: 48671000 -643.158 483.003 -51.6629 483.003 37.7165 165.198 -51.6629 165.198 138.036 GPRESSURE: 48671000 -751.192 471.921 20.8459 198.937 281.037 147.987 81.9632 -10.0708 19.3789 PRESSAVG: 48671000 14.4109 8.74758 -46.1482 8.74758 29.155 -41.0426 -46.1482 -41.0426 13.1223 GPRESSAVG: 48671000 15.9499 6.77258 -47.2201 8.17858 31.1449 -39.7159 -45.4385 -39.7212 12.6139 TIMING: 48671000 CPU: 92567.7, 0.00927332/step Wall: 92567.7, 0.00927332/step, 3.4234 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48671000 1838.8410 10495.1959 6909.5682 88.7843 -81337.1174 574.5782 0.0000 0.0000 24691.5532 -36738.5966 313.7835 -61430.1498 -36555.8066 309.9863 -155.8021 -150.2588 350512.8959 18.8961 19.9029 LDB: ============= START OF LOAD BALANCING ============== 92573 LDB: ============== END OF LOAD BALANCING =============== 92573 LDB: =============== DONE WITH MIGRATION ================ 92573 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92573.4 LDB: Largest compute 3084 load 0.045010 is 13.7% of average load 0.329511 LDB: Average compute 0.011249 is 3.4% of average load 0.329511 LDB: TIME 92573.4 LOAD: AVG 0.329511 MAX 0.353498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92573.4 LOAD: AVG 0.329511 MAX 0.353498 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92573.4 LOAD: AVG 0.329511 MAX 0.34742 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92573.4 LDB: =============== DONE WITH MIGRATION ================ 92573.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48671500 -224.124 -91.745 -123.122 -91.745 81.3287 -4.64932 -123.122 -4.64932 65.6252 GPRESSURE: 48671500 -247.211 -117.127 27.4413 -105.857 -66.7464 -12.7159 -136.231 -140.786 254.377 PRESSAVG: 48671500 24.423 54.0669 -8.6293 54.0669 -41.3118 0.738013 -8.6293 0.738013 7.88071 GPRESSAVG: 48671500 23.0298 55.0421 -9.57405 54.2108 -41.4452 1.49416 -8.87634 -0.846229 7.91224 TIMING: 48671500 CPU: 92572.4, 0.00930472/step Wall: 92572.4, 0.00930472/step, 3.4337 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48671500 1859.9892 10496.4873 6944.6003 81.2573 -81175.7424 472.9005 0.0000 0.0000 24460.7115 -36859.7964 310.8499 -61320.5079 -36674.8186 310.5003 -25.7235 -19.8599 351351.8621 -3.0027 -3.5010 PRESSURE: 48672000 75.3183 -33.6774 76.0245 -33.6774 176.086 101.644 76.0245 101.644 58.2947 GPRESSURE: 48672000 77.9814 -126.728 105.504 10.3288 311.134 210.91 279.854 29.086 7.05214 PRESSAVG: 48672000 -14.7165 -20.6162 -42.0619 -20.6162 19.9383 -23.1116 -42.0619 -23.1116 -17.2646 GPRESSAVG: 48672000 -15.2374 -19.9922 -43.4025 -19.1873 20.3777 -22.9967 -42.4479 -22.1372 -18.2321 TIMING: 48672000 CPU: 92577, 0.00924991/step Wall: 92577, 0.00924991/step, 3.41219 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48672000 1913.5159 10346.1086 6884.0313 86.3429 -81370.7439 645.8961 0.0000 0.0000 24611.9293 -36882.9199 312.7716 -61494.8492 -36697.9440 311.1462 103.2332 132.0558 350294.4147 -4.0143 -4.3639 PRESSURE: 48672500 -158.843 -226.671 216.021 -226.671 -22.0606 94.9888 216.021 94.9888 -40.702 GPRESSURE: 48672500 -304.646 -316.008 38.1351 -178.981 97.0823 124.279 211.964 122.309 -4.35528 PRESSAVG: 48672500 -4.83575 -0.605594 33.4345 -0.605594 19.1793 -12.1136 33.4345 -12.1136 -8.23904 GPRESSAVG: 48672500 -4.32147 0.120044 33.598 -2.28773 19.1288 -11.2776 35.4219 -12.4456 -6.39564 TIMING: 48672500 CPU: 92581.6, 0.00918785/step Wall: 92581.6, 0.00918785/step, 3.38802 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48672500 1903.8259 10409.4620 6940.5585 77.0416 -80860.8706 327.5663 0.0000 0.0000 24393.6383 -36808.7781 309.9975 -61202.4164 -36634.6957 310.1897 -73.8685 -70.6397 349870.9018 2.0349 2.8039 LDB: ============= START OF LOAD BALANCING ============== 92587.8 LDB: ============== END OF LOAD BALANCING =============== 92587.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92587.8 LDB: ============= START OF LOAD BALANCING ============== 92588.1 LDB: Largest compute 1084 load 0.043501 is 13.2% of average load 0.329488 LDB: Average compute 0.011255 is 3.4% of average load 0.329488 LDB: TIME 92588.1 LOAD: AVG 0.329488 MAX 0.35096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92588.2 LOAD: AVG 0.329488 MAX 0.35096 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92588.2 LOAD: AVG 0.329488 MAX 0.347351 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92588.2 LDB: =============== DONE WITH MIGRATION ================ 92588.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48673000 -97.5875 -400.786 -197.116 -400.786 -772.522 -199.409 -197.116 -199.409 134.946 GPRESSURE: 48673000 -31.8781 -343.143 -78.2065 -399.358 -805.264 -228.258 -103.586 -146.379 153.841 PRESSAVG: 48673000 39.3943 -13.9087 -66.8767 -13.9087 -31.0929 -16.3671 -66.8767 -16.3671 19.5549 GPRESSAVG: 48673000 40.9009 -15.5251 -64.922 -12.9366 -30.9519 -18.6886 -66.226 -15.0967 19.0403 TIMING: 48673000 CPU: 92586.3, 0.00929311/step Wall: 92586.3, 0.00929311/step, 3.42554 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48673000 1908.0779 10391.1996 6942.0631 94.3624 -81322.9263 666.1796 0.0000 0.0000 24444.2852 -36876.7585 310.6412 -61321.0436 -36703.8451 312.0540 -245.0546 -227.7671 349732.8305 9.2854 9.6631 PRESSURE: 48673500 389.079 -230.644 -43.4787 -230.644 119.526 -143.795 -43.4787 -143.795 256.756 GPRESSURE: 48673500 459.429 -177.711 34.7928 -352.257 203.67 -236.13 -54.8548 -132.649 118.644 PRESSAVG: 48673500 55.1548 -13.1968 -21.157 -13.1968 -48.9797 -21.4087 -21.157 -21.4087 35.2242 GPRESSAVG: 48673500 55.5384 -10.5843 -21.5536 -12.967 -47.5906 -22.1201 -22.7195 -21.5724 35.0878 TIMING: 48673500 CPU: 92590.9, 0.00928167/step Wall: 92590.9, 0.00928167/step, 3.42004 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48673500 1883.6666 10387.1962 6937.6999 98.3009 -81329.7272 687.3958 0.0000 0.0000 24653.4110 -36682.0569 313.2988 -61335.4679 -36497.6304 310.9079 255.1203 260.5810 350579.2198 13.7998 14.3452 PRESSURE: 48674000 462.654 -308.248 157.608 -308.248 372.046 319.523 157.608 319.523 -96.1864 GPRESSURE: 48674000 506.475 -194.173 280.177 -383.137 410.614 88.7471 -46.5712 211.772 -80.6702 PRESSAVG: 48674000 31.606 74.7338 -1.54783 74.7338 -16.2868 19.896 -1.54783 19.896 -24.6029 GPRESSAVG: 48674000 31.4523 72.0999 -0.4832 73.4881 -14.6297 19.6157 -1.00357 19.8034 -23.704 TIMING: 48674000 CPU: 92595.5, 0.00921651/step Wall: 92595.5, 0.00921651/step, 3.39475 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48674000 1941.0244 10433.3349 6912.9896 82.2786 -81291.8533 585.7083 0.0000 0.0000 24309.4389 -37027.0786 308.9275 -61336.5175 -36844.5434 311.5389 246.1710 278.8063 349574.8932 -3.0946 -2.2938 PRESSURE: 48674500 -304.89 224.708 178.3 224.708 96.5375 -79.8833 178.3 -79.8833 299.913 GPRESSURE: 48674500 -350.249 92.6316 218.548 55.7267 181.377 -122.54 40.5322 36.4803 310.229 PRESSAVG: 48674500 -1.94511 85.3273 18.4987 85.3273 -24.1143 26.9464 18.4987 26.9464 41.539 GPRESSAVG: 48674500 -1.5587 84.2138 16.7315 86.8547 -24.4576 26.2791 17.1325 26.5026 42.3528 TIMING: 48674500 CPU: 92600.1, 0.00924061/step Wall: 92600.1, 0.00924061/step, 3.40234 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48674500 1972.4929 10467.3148 6842.5291 99.6691 -81473.2682 616.0982 0.0000 0.0000 24596.1323 -36879.0317 312.5708 -61475.1640 -36700.2324 311.4058 30.5201 47.1190 349404.2380 5.1599 5.4455 LDB: ============= START OF LOAD BALANCING ============== 92602.6 LDB: ============== END OF LOAD BALANCING =============== 92602.6 LDB: =============== DONE WITH MIGRATION ================ 92602.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92603 LDB: Largest compute 1744 load 0.043343 is 13.2% of average load 0.328454 LDB: Average compute 0.011235 is 3.4% of average load 0.328454 LDB: TIME 92603 LOAD: AVG 0.328454 MAX 0.350947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92603 LOAD: AVG 0.328454 MAX 0.350947 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92603 LOAD: AVG 0.328454 MAX 0.346313 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92603 LDB: =============== DONE WITH MIGRATION ================ 92603 Info: useSync: 1 useProxySync: 0 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 140.523 81.8732 292.05 81.8732 494.073 -31.5795 292.05 -31.5795 -34.2609 GPRESSURE: 48675000 341.141 98.9529 265.246 21.5307 303.725 -202.044 270.206 -147.929 8.26283 PRESSAVG: 48675000 -20.4125 71.2572 9.73659 71.2572 62.5332 1.7711 9.73659 1.7711 -7.45651 GPRESSAVG: 48675000 -20.5209 70.0867 9.39978 69.9489 61.5111 3.87299 10.3557 1.39298 -7.0794 TIMING: 48675000 CPU: 92604.8, 0.00929665/step Wall: 92604.8, 0.00929665/step, 3.42169 hours remaining, 3950.980469 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: 48675000 1926.8622 10448.2852 6871.4662 81.8957 -81562.4955 803.3070 0.0000 0.0000 24494.2730 -36936.4061 311.2764 -61430.6791 -36755.2463 310.8026 200.1118 217.7098 350342.7695 11.5547 11.3036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48675000 PRESSURE: 48675500 232.87 154.732 -6.12656 154.732 -504.513 -176.894 -6.12655 -176.894 239.985 GPRESSURE: 48675500 155.195 134.089 9.39044 119.493 -436.901 32.0312 -168.48 -235.059 306.412 PRESSAVG: 48675500 21.2601 42.3724 4.40682 42.3724 -50.7729 -8.62129 4.40682 -8.62129 -6.51661 GPRESSAVG: 48675500 21.0228 44.8074 3.93049 40.8227 -50.4733 -8.23876 4.20427 -8.3161 -7.22308 TIMING: 48675500 CPU: 92609.4, 0.00928913/step Wall: 92609.4, 0.00928913/step, 3.41763 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48675500 1916.3734 10364.5570 6877.5563 96.2789 -81488.1042 732.2993 0.0000 0.0000 24409.3715 -37091.6678 310.1975 -61501.0393 -36908.4421 310.2067 -10.5525 8.2353 349511.9056 -12.0098 -12.2245 PRESSURE: 48676000 161.132 -298.019 -66.8677 -298.019 -268.554 -480.457 -66.8677 -480.457 13.7786 GPRESSURE: 48676000 191.014 -311.512 -124.973 -390.069 -410.242 -441.607 43.7975 -191.736 139.691 PRESSAVG: 48676000 69.5671 -37.2723 3.25021 -37.2723 -37.94 18.555 3.25021 18.555 5.68444 GPRESSAVG: 48676000 70.0251 -38.078 2.28759 -37.4053 -38.1305 19.1881 4.22666 21.9218 5.68193 TIMING: 48676000 CPU: 92614.1, 0.00928992/step Wall: 92614.1, 0.00928991/step, 3.41662 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48676000 1901.0171 10435.0252 6862.2645 84.7948 -81323.9139 648.9861 0.0000 0.0000 24439.2231 -36952.6031 310.5768 -61391.8263 -36774.0922 310.7438 -31.2146 -26.5125 350685.9256 12.4372 12.5255 LDB: ============= START OF LOAD BALANCING ============== 92617.4 LDB: ============== END OF LOAD BALANCING =============== 92617.4 LDB: =============== DONE WITH MIGRATION ================ 92617.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92617.8 LDB: Largest compute 3084 load 0.045047 is 13.8% of average load 0.327576 LDB: Average compute 0.011216 is 3.4% of average load 0.327576 LDB: TIME 92617.8 LOAD: AVG 0.327576 MAX 0.351187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92617.8 LOAD: AVG 0.327576 MAX 0.351187 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92617.8 LOAD: AVG 0.327576 MAX 0.344892 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92617.8 LDB: =============== DONE WITH MIGRATION ================ 92617.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48676500 -295.093 -157.264 -541.372 -157.264 -2.59767 11.0123 -541.372 11.0123 -267.233 GPRESSURE: 48676500 -437.745 -103.454 -484.777 -125.007 60.5465 0.348222 -310.895 48.5174 -90.2431 PRESSAVG: 48676500 25.9723 -11.5155 35.4761 -11.5155 -25.2099 -10.4195 35.4761 -10.4195 -29.8187 GPRESSAVG: 48676500 23.1328 -11.517 34.8031 -11.1539 -24.9338 -11.7431 35.6203 -11.5615 -31.3276 TIMING: 48676500 CPU: 92618.7, 0.00929572/step Wall: 92618.7, 0.00929572/step, 3.41747 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48676500 1921.6522 10464.1299 6847.2559 82.2466 -81406.0980 572.5246 0.0000 0.0000 24459.4651 -37058.8238 310.8341 -61518.2889 -36873.6616 309.6337 -188.3081 -155.8138 350070.3383 -9.6855 -11.0429 PRESSURE: 48677000 347.895 122.149 25.8715 122.149 318.12 -185.256 25.8715 -185.256 425.317 GPRESSURE: 48677000 354.492 29.9592 -29.272 -107.365 346.978 -79.2413 8.85551 -71.8027 474.344 PRESSAVG: 48677000 12.3561 4.28189 -19.6974 4.28189 -18.3704 -14.7967 -19.6974 -14.7967 25.0308 GPRESSAVG: 48677000 13.1839 4.46948 -18.4715 3.97009 -17.7106 -14.8273 -20.6913 -14.273 25.4693 TIMING: 48677000 CPU: 92623.3, 0.00925877/step Wall: 92623.3, 0.00925877/step, 3.4026 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48677000 1918.7969 10402.0760 6908.2312 77.5785 -81702.4870 776.7505 0.0000 0.0000 24357.4737 -37261.5802 309.5379 -61619.0538 -37081.8376 310.2320 363.7771 391.9381 350393.7106 6.3388 6.9809 PRESSURE: 48677500 -15.5761 -41.9745 169.579 -41.9745 4.83061 -147.794 169.579 -147.794 -700.011 GPRESSURE: 48677500 -176.344 50.6341 176.729 -59.1357 89.9235 -200.383 322.595 -143.554 -510.876 PRESSAVG: 48677500 33.7163 -16.529 -0.418936 -16.529 -12.8584 -29.8182 -0.418936 -29.8182 2.89321 GPRESSAVG: 48677500 35.3972 -16.5737 -2.57685 -15.5605 -11.9053 -29.2669 0.454357 -30.6213 2.99468 TIMING: 48677500 CPU: 92628, 0.00925974/step Wall: 92628, 0.00925974/step, 3.40167 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48677500 1949.1938 10417.9185 6891.4778 94.2265 -81498.2900 590.5866 0.0000 0.0000 24511.7278 -37043.1591 311.4982 -61554.8869 -36865.5567 309.4519 -236.9189 -199.0991 351242.8037 7.9170 8.8289 LDB: ============= START OF LOAD BALANCING ============== 92632.3 LDB: ============== END OF LOAD BALANCING =============== 92632.3 LDB: =============== DONE WITH MIGRATION ================ 92632.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92632.7 LDB: Largest compute 3084 load 0.044727 is 13.6% of average load 0.328597 LDB: Average compute 0.011222 is 3.4% of average load 0.328597 LDB: TIME 92632.7 LOAD: AVG 0.328597 MAX 0.359417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92632.7 LOAD: AVG 0.328597 MAX 0.359417 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92632.7 LOAD: AVG 0.328597 MAX 0.346374 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92632.7 LDB: =============== DONE WITH MIGRATION ================ 92632.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48678000 -297.372 -94.137 21.9462 -94.137 276.317 65.4475 21.9462 65.4475 242.833 GPRESSURE: 48678000 -327.826 -177.631 120.983 -127.353 400.244 100.985 181.303 61.3384 282.961 PRESSAVG: 48678000 -25.3513 0.723015 -28.5302 0.723015 -46.1598 -27.8607 -28.5302 -27.8607 0.243885 GPRESSAVG: 48678000 -24.3809 1.17127 -28.6286 -0.439554 -46.964 -26.8358 -26.3919 -26.6979 0.247703 TIMING: 48678000 CPU: 92632.6, 0.00931292/step Wall: 92632.6, 0.00931293/step, 3.41991 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48678000 1993.1937 10434.0149 6906.7825 87.9083 -81619.5093 666.9377 0.0000 0.0000 24403.0528 -37127.6194 310.1172 -61530.6722 -36945.4665 310.8724 73.9259 118.4596 350385.1618 -23.7557 -23.6991 PRESSURE: 48678500 141.154 91.0876 -31.9945 91.0876 289.769 -196.759 -31.9945 -196.759 432.8 GPRESSURE: 48678500 214.716 30.1142 -8.07542 82.2403 362.008 -182.692 -146.233 -174.874 367.547 PRESSAVG: 48678500 15.7135 30.9583 -29.531 30.9583 -4.26191 4.37504 -29.531 4.37504 9.67604 GPRESSAVG: 48678500 16.7574 32.1825 -29.559 29.9368 -6.39427 2.62914 -31.9041 4.32259 7.56957 TIMING: 48678500 CPU: 92637.3, 0.00928224/step Wall: 92637.3, 0.00928224/step, 3.40735 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48678500 1860.4485 10423.6006 6945.3295 100.4349 -81442.3848 744.8785 0.0000 0.0000 24352.4880 -37015.2049 309.4746 -61367.6929 -36839.0273 309.4759 287.9077 314.7572 351393.6781 7.0426 5.9776 PRESSURE: 48679000 754.595 242.237 493.025 242.237 403.368 76.7304 493.025 76.7304 478.707 GPRESSURE: 48679000 668.016 135.71 438.7 201.824 493.538 137.525 412.305 -45.4374 580.038 PRESSAVG: 48679000 -51.0376 12.1558 10.8694 12.1558 58.8913 -48.4392 10.8694 -48.4392 10.4259 GPRESSAVG: 48679000 -52.3533 10.9548 10.7652 11.2404 59.8642 -47.9946 12.5432 -49.7588 10.8686 TIMING: 48679000 CPU: 92641.9, 0.00932096/step Wall: 92641.9, 0.00932096/step, 3.42028 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48679000 1958.0188 10356.0256 6928.9274 99.2331 -81700.2042 956.5732 0.0000 0.0000 24289.1655 -37112.2608 308.6699 -61401.4262 -36937.0303 309.6753 545.5565 580.5306 349307.8910 6.0932 6.1265 LDB: ============= START OF LOAD BALANCING ============== 92647.2 LDB: ============== END OF LOAD BALANCING =============== 92647.2 LDB: =============== DONE WITH MIGRATION ================ 92647.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92647.6 LDB: Largest compute 454 load 0.042836 is 13.0% of average load 0.328523 LDB: Average compute 0.011252 is 3.4% of average load 0.328523 LDB: TIME 92647.6 LOAD: AVG 0.328523 MAX 0.356341 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92647.6 LOAD: AVG 0.328523 MAX 0.356341 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92647.6 LOAD: AVG 0.328523 MAX 0.346369 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92647.6 LDB: =============== DONE WITH MIGRATION ================ 92647.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48679500 267.212 -7.54182 4.79847 -7.54182 321.692 -75.0479 4.79847 -75.0479 707.883 GPRESSURE: 48679500 248.209 98.1798 -36.8741 -22.1336 292.606 69.3129 -68.5822 -134.88 720.103 PRESSAVG: 48679500 21.0081 -47.3928 55.9421 -47.3928 49.2289 -57.5331 55.9421 -57.5331 -20.0083 GPRESSAVG: 48679500 20.1599 -47.7695 58.0179 -47.0101 49.2102 -56.6074 55.3689 -56.1512 -19.1155 TIMING: 48679500 CPU: 92646.6, 0.00934637/step Wall: 92646.6, 0.00934637/step, 3.4283 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48679500 1917.2919 10566.4115 6872.1534 92.2896 -81354.6052 633.9061 0.0000 0.0000 24521.0692 -36751.4835 311.6169 -61272.5527 -36574.1015 310.2699 432.2623 420.3062 349407.2076 16.7429 16.7515 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 241.057 112.964 103.212 112.964 -517.248 -76.1348 103.212 -76.1348 446.665 GPRESSURE: 48680000 257.743 46.7693 52.1151 -2.92057 -368.57 -107.268 245.878 216.116 331.212 PRESSAVG: 48680000 32.3742 -5.19083 12.4894 -5.19083 23.0265 -53.6279 12.4894 -53.6279 -1.73263 GPRESSAVG: 48680000 33.5509 -3.67942 12.0096 -5.29387 22.6814 -53.8554 13.1622 -54.7575 -2.64475 TIMING: 48680000 CPU: 92651.2, 0.00925604/step Wall: 92651.2, 0.00925604/step, 3.39388 hours remaining, 3950.980469 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: 48680000 1885.3904 10514.5417 6880.5045 99.1202 -81060.9073 349.5544 0.0000 0.0000 24539.6067 -36792.1893 311.8525 -61331.7960 -36619.9829 311.6220 56.8244 73.4614 350044.0314 17.8894 17.8625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48680000 PRESSURE: 48680500 269.632 -84.0785 229.051 -84.0785 -430.548 -197.5 229.051 -197.5 -222.162 GPRESSURE: 48680500 325.447 7.12257 21.4292 -157.833 -378.416 -269.028 246.234 -131.716 -270.399 PRESSAVG: 48680500 26.4037 -4.24296 49.7096 -4.24296 -67.7418 19.0285 49.7096 19.0285 -4.33409 GPRESSAVG: 48680500 25.4932 -7.77201 49.3166 -5.0374 -69.2176 18.7724 50.6857 19.1089 -5.24317 TIMING: 48680500 CPU: 92655.9, 0.0092421/step Wall: 92655.9, 0.0092421/step, 3.38749 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48680500 1879.2180 10495.5574 6897.0215 94.4505 -81411.5503 662.5073 0.0000 0.0000 24380.8156 -37001.9801 309.8346 -61382.7957 -36818.2965 309.8896 -127.6926 -107.7894 351210.2113 -15.2241 -16.3225 LDB: ============= START OF LOAD BALANCING ============== 92662 LDB: ============== END OF LOAD BALANCING =============== 92662 LDB: =============== DONE WITH MIGRATION ================ 92662 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92662.4 LDB: Largest compute 3084 load 0.042344 is 12.9% of average load 0.328716 LDB: Average compute 0.011244 is 3.4% of average load 0.328716 LDB: TIME 92662.4 LOAD: AVG 0.328716 MAX 0.356678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92662.4 LOAD: AVG 0.328716 MAX 0.356678 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92662.4 LOAD: AVG 0.328716 MAX 0.346351 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92662.4 LDB: =============== DONE WITH MIGRATION ================ 92662.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48681000 -464.462 -34.5348 43.4053 -34.5348 -332.744 111.636 43.4053 111.636 -439.945 GPRESSURE: 48681000 -347.809 52.9546 -96.4024 -149.064 -414.762 203.075 47.8563 144.672 -362.247 PRESSAVG: 48681000 49.9201 31.2565 -15.3554 31.2565 -62.9566 -21.7485 -15.3554 -21.7485 -8.54923 GPRESSAVG: 48681000 50.8286 34.2203 -15.6011 30.8435 -63.3506 -19.019 -15.5187 -24.1033 -8.78038 TIMING: 48681000 CPU: 92660.5, 0.00932922/step Wall: 92660.5, 0.00932922/step, 3.41812 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48681000 1942.6887 10528.7717 6906.0999 91.4763 -81252.8185 515.6007 0.0000 0.0000 24433.6999 -36834.4813 310.5066 -61268.1813 -36660.8470 310.1948 -412.3837 -374.9392 350300.3818 -7.1952 -7.1008 PRESSURE: 48681500 -348.34 -246.748 -194.828 -246.748 -5.47994 -287.407 -194.828 -287.407 -128.093 GPRESSURE: 48681500 -410.652 -291.124 -265.223 -348.544 59.8369 -285.729 -204.107 -71.8739 -76.1983 PRESSAVG: 48681500 80.4574 -32.3725 26.9533 -32.3725 1.71394 -26.1401 26.9533 -26.1401 23.9017 GPRESSAVG: 48681500 79.2338 -32.5044 25.9884 -31.6108 1.94053 -28.2348 26.3739 -25.5429 24.9918 TIMING: 48681500 CPU: 92665.2, 0.00931325/step Wall: 92665.2, 0.00931325/step, 3.41098 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48681500 1889.4809 10355.8525 6914.5311 80.7994 -81693.0692 746.0833 0.0000 0.0000 24353.4231 -37352.8990 309.4865 -61706.3220 -37170.8618 309.2711 -160.6376 -142.3379 349654.9723 35.3577 35.3887 PRESSURE: 48682000 -204.612 -34.291 -104.289 -34.291 -200.503 61.3896 -104.289 61.3896 -848.91 GPRESSURE: 48682000 -8.83397 34.3984 -88.8122 108.568 -131.309 -81.3785 -95.5865 -41.6023 -1009.12 PRESSAVG: 48682000 -23.5006 -3.78524 14.6027 -3.78524 44.0162 -69.6722 14.6027 -69.6722 14.869 GPRESSAVG: 48682000 -21.5075 -6.63429 16.2072 -4.14905 43.9581 -69.5094 16.2572 -70.4837 14.8062 TIMING: 48682000 CPU: 92669.8, 0.00926284/step Wall: 92669.8, 0.00926284/step, 3.39123 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48682000 1919.4229 10430.2484 6833.6777 96.0529 -81016.8508 319.5761 0.0000 0.0000 24288.3148 -37129.5580 308.6591 -61417.8728 -36955.3931 308.7603 -418.0081 -383.0874 350558.8065 11.7949 12.4189 PRESSURE: 48682500 -470.42 -47.9007 -26.5334 -47.9007 -175.977 1.20468 -26.5334 1.20469 245.777 GPRESSURE: 48682500 -455.098 -176.395 -26.0976 -9.24531 -80.2682 -8.81735 38.8873 -114.952 199.103 PRESSAVG: 48682500 -1.72067 51.2012 1.47928 51.2012 -73.3693 -43.1631 1.47928 -43.1631 12.0415 GPRESSAVG: 48682500 -0.314141 52.5289 1.87059 50.3726 -72.9517 -42.1476 -0.425006 -44.4503 11.8384 TIMING: 48682500 CPU: 92674.4, 0.00918267/step Wall: 92674.4, 0.00918267/step, 3.3606 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48682500 1848.5476 10466.3875 6914.1330 91.5450 -81330.6179 594.5647 0.0000 0.0000 24318.0331 -37097.4070 309.0367 -61415.4401 -36922.9590 309.2108 -133.5402 -112.0878 350985.2357 -21.0162 -20.4758 LDB: ============= START OF LOAD BALANCING ============== 92676.9 LDB: ============== END OF LOAD BALANCING =============== 92676.9 LDB: =============== DONE WITH MIGRATION ================ 92676.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92677.2 LDB: Largest compute 238 load 0.042593 is 13.0% of average load 0.328632 LDB: Average compute 0.011220 is 3.4% of average load 0.328632 LDB: TIME 92677.2 LOAD: AVG 0.328632 MAX 0.35178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92677.2 LOAD: AVG 0.328632 MAX 0.35178 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92677.2 LOAD: AVG 0.328632 MAX 0.345902 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92677.2 LDB: =============== DONE WITH MIGRATION ================ 92677.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48683000 -269.496 -92.5897 -229.943 -92.5897 277.488 -341.702 -229.943 -341.702 -432.472 GPRESSURE: 48683000 -197.504 101.968 -286.585 -74.2369 282.771 -303.047 -206.303 -360.449 -460.6 PRESSAVG: 48683000 73.1203 43.5317 -23.5029 43.5317 -65.9631 -5.36634 -23.5029 -5.36634 -36.6047 GPRESSAVG: 48683000 71.5477 43.9726 -22.8159 43.2426 -64.6626 -4.5577 -22.4044 -4.90652 -35.8963 TIMING: 48683000 CPU: 92679, 0.00924632/step Wall: 92679, 0.00924632/step, 3.38261 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48683000 1914.4335 10465.3669 6905.7312 87.8276 -81542.8697 725.4518 0.0000 0.0000 24576.7284 -36867.3302 312.3243 -61444.0586 -36682.6026 310.7194 -141.4933 -125.1111 351289.7767 -9.8158 -9.6704 PRESSURE: 48683500 -20.1229 258.238 110.891 258.238 145.592 -310.54 110.891 -310.54 -92.0099 GPRESSURE: 48683500 -36.8449 468.253 -12.1275 150.21 143.034 -244.981 212.314 -229.678 -17.0137 PRESSAVG: 48683500 -26.6296 81.7417 32.8393 81.7417 36.4527 -29.4284 32.8393 -29.4284 8.01724 GPRESSAVG: 48683500 -27.7171 80.4489 31.5571 81.5279 37.7158 -30.6393 36.2583 -28.1966 6.82099 TIMING: 48683500 CPU: 92683.6, 0.00923317/step Wall: 92683.6, 0.00923317/step, 3.37652 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48683500 1927.7193 10528.6089 6911.0027 80.9563 -81366.5130 597.7405 0.0000 0.0000 24462.1017 -36858.3835 310.8676 -61320.4853 -36683.8045 311.4301 11.1529 29.7252 351733.6012 5.9468 5.6066 PRESSURE: 48684000 245.9 63.9674 -297.072 63.9674 115.09 -36.6179 -297.072 -36.6179 360.705 GPRESSURE: 48684000 246.294 -5.98524 -288.803 59.0814 96.7585 -117.594 -124.67 90.7289 450.279 PRESSAVG: 48684000 14.5909 9.95578 11.6569 9.95578 25.4858 -27.4575 11.6569 -27.4575 27.6491 GPRESSAVG: 48684000 14.3569 9.79974 13.0786 7.9367 24.6318 -27.0771 12.9028 -28.2389 28.3472 TIMING: 48684000 CPU: 92688.2, 0.00922987/step Wall: 92688.2, 0.00922987/step, 3.37403 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48684000 1874.7147 10269.3404 6897.6685 91.8290 -81185.7931 758.5061 0.0000 0.0000 24472.3790 -36821.3553 310.9982 -61293.7343 -36637.9227 310.5226 240.5650 264.4440 350407.7127 22.5752 22.4453 LDB: ============= START OF LOAD BALANCING ============== 92691.6 LDB: ============== END OF LOAD BALANCING =============== 92691.6 LDB: =============== DONE WITH MIGRATION ================ 92691.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92692 LDB: Largest compute 3083 load 0.043945 is 13.4% of average load 0.328367 LDB: Average compute 0.011196 is 3.4% of average load 0.328367 LDB: TIME 92692 LOAD: AVG 0.328367 MAX 0.351653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92692 LOAD: AVG 0.328367 MAX 0.351653 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92692 LOAD: AVG 0.328367 MAX 0.345931 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92692 LDB: =============== DONE WITH MIGRATION ================ 92692 Info: useSync: 1 useProxySync: 0 PRESSURE: 48684500 211.209 261.883 31.588 261.883 63.2993 85.7269 31.588 85.7269 -88.6636 GPRESSURE: 48684500 196.81 203.938 -108.634 262.374 168.451 36.958 23.2831 202.592 -89.2067 PRESSAVG: 48684500 -74.0355 19.9411 -11.9116 19.9411 30.7406 -33.5596 -11.9116 -33.5596 27.9621 GPRESSAVG: 48684500 -73.9772 21.3556 -11.3203 19.6106 28.8908 -33.6879 -11.3193 -34.2572 28.5917 TIMING: 48684500 CPU: 92692.9, 0.00923268/step Wall: 92692.9, 0.00923268/step, 3.37377 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48684500 1972.3409 10409.7954 6937.2083 86.6626 -80993.6035 518.9443 0.0000 0.0000 24244.8421 -36823.8099 308.1066 -61068.6520 -36644.9029 310.6833 61.9481 92.0183 351757.1577 -5.1110 -5.4982 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 271.784 163.225 -37.831 163.225 343.968 -267.426 -37.831 -267.426 -181.676 GPRESSURE: 48685000 380.496 280.543 0.467487 242.01 263.148 -321.935 39.8609 -332.16 -143.42 PRESSAVG: 48685000 22.6687 42.774 4.51236 42.774 22.6022 -6.05955 4.51236 -6.05955 2.48008 GPRESSAVG: 48685000 23.4796 42.0268 3.04727 45.5315 22.4302 -5.15536 3.87032 -6.66061 0.0116199 TIMING: 48685000 CPU: 92697.5, 0.00924039/step Wall: 92697.5, 0.00924039/step, 3.37531 hours remaining, 3950.980469 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: 48685000 1836.4210 10427.8164 6940.2962 84.3344 -80946.8242 414.1719 0.0000 0.0000 24098.3728 -37145.4116 306.2453 -61243.7843 -36967.2709 310.0724 144.6919 166.7410 350815.5386 15.9170 15.3071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48685000 PRESSURE: 48685500 -55.0703 -152.827 -11.153 -152.827 -987.272 -187.302 -11.153 -187.302 -178.391 GPRESSURE: 48685500 -92.0488 -77.516 -148.744 -215.88 -1000.14 -206.46 19.7973 -98.3886 -88.85 PRESSAVG: 48685500 -17.7128 36.9211 -46.667 36.9211 -31.8511 -18.6965 -46.667 -18.6965 8.91594 GPRESSAVG: 48685500 -18.476 36.519 -46.3557 35.8431 -30.8367 -17.263 -47.0772 -18.7696 6.88304 TIMING: 48685500 CPU: 92702.1, 0.00920338/step Wall: 92702.1, 0.00920338/step, 3.36051 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48685500 1896.3053 10478.8913 6898.2445 92.9701 -81279.9863 501.1251 0.0000 0.0000 24498.0303 -36914.4197 311.3242 -61412.4500 -36734.2510 310.2201 -406.9111 -393.6784 352372.4046 -13.5493 -14.1432 LDB: ============= START OF LOAD BALANCING ============== 92706.4 LDB: ============== END OF LOAD BALANCING =============== 92706.4 LDB: =============== DONE WITH MIGRATION ================ 92706.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92706.7 LDB: Largest compute 3084 load 0.044763 is 13.6% of average load 0.329018 LDB: Average compute 0.011247 is 3.4% of average load 0.329018 LDB: TIME 92706.8 LOAD: AVG 0.329018 MAX 0.356196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92706.8 LOAD: AVG 0.329018 MAX 0.356196 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92706.8 LOAD: AVG 0.329018 MAX 0.34661 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92706.8 LDB: =============== DONE WITH MIGRATION ================ 92706.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48686000 243.795 266.729 -73.8666 266.729 250.207 433.823 -73.8666 433.823 -473.668 GPRESSURE: 48686000 109.463 -132.381 55.3408 205.881 444.814 314.774 -178.329 177.314 -447.186 PRESSAVG: 48686000 38.8087 -22.5677 2.94301 -22.5677 -4.01604 -5.65652 2.94301 -5.65652 10.3146 GPRESSAVG: 48686000 37.4817 -21.9664 5.51324 -20.5697 -5.47625 -4.75263 2.12121 -7.10127 11.1091 TIMING: 48686000 CPU: 92706.7, 0.0092244/step Wall: 92706.7, 0.0092244/step, 3.36691 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48686000 1937.9467 10397.4395 6873.3154 78.6614 -81408.6805 532.7456 0.0000 0.0000 24358.8127 -37229.7593 309.5550 -61588.5720 -37044.2286 309.6219 6.7778 35.6969 349711.6566 15.0357 14.3715 PRESSURE: 48686500 82.8705 393.262 242.854 393.262 361.605 -197.876 242.854 -197.876 -801.065 GPRESSURE: 48686500 44.7233 230.663 157.726 446.405 368.923 -178.843 326.454 7.22722 -655.454 PRESSAVG: 48686500 8.76541 23.5908 8.60498 23.5908 -57.8883 35.9884 8.60498 35.9884 33.4611 GPRESSAVG: 48686500 8.49054 25.484 8.09981 22.0688 -57.7732 35.854 10.6395 36.5098 33.0454 TIMING: 48686500 CPU: 92711.3, 0.00924397/step Wall: 92711.3, 0.00924397/step, 3.37277 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48686500 1924.1246 10531.4535 6874.7499 109.1583 -81710.2214 769.1801 0.0000 0.0000 24255.7798 -37245.7752 308.2456 -61501.5550 -37068.4622 309.4954 -118.8633 -80.6026 350122.4458 -5.2206 -5.4124 PRESSURE: 48687000 -86.7492 57.6766 -161.031 57.6766 -59.499 -229.828 -161.031 -229.828 -139.046 GPRESSURE: 48687000 -54.0693 -136.984 10.0866 -46.1754 -36.3159 -235.446 -167.618 -375.662 -148.525 PRESSAVG: 48687000 61.5584 4.16415 -26.4982 4.16415 -52.7845 13.386 -26.4982 13.386 -0.0124433 GPRESSAVG: 48687000 62.6825 4.24346 -25.8781 5.44856 -52.7403 13.9278 -26.0594 12.7376 -0.638866 TIMING: 48687000 CPU: 92716, 0.0093032/step Wall: 92716, 0.0093032/step, 3.39308 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48687000 1912.7997 10369.0515 6955.6335 99.8863 -81475.0713 634.1510 0.0000 0.0000 24324.9353 -37178.6141 309.1244 -61503.5493 -37004.6300 309.4644 -95.0981 -79.6367 350444.8192 2.9205 3.1011 LDB: ============= START OF LOAD BALANCING ============== 92721.2 LDB: ============== END OF LOAD BALANCING =============== 92721.2 LDB: =============== DONE WITH MIGRATION ================ 92721.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92721.6 LDB: Largest compute 3083 load 0.047334 is 14.4% of average load 0.328690 LDB: Average compute 0.011189 is 3.4% of average load 0.328690 LDB: TIME 92721.6 LOAD: AVG 0.32869 MAX 0.352208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92721.6 LOAD: AVG 0.32869 MAX 0.352208 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92721.6 LOAD: AVG 0.32869 MAX 0.346009 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92721.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92721.6 PRESSURE: 48687500 748.638 16.089 -2.05575 16.089 -366.063 135.076 -2.05575 135.076 425.526 GPRESSURE: 48687500 613.322 54.1172 -96.3693 179.155 -322.072 445.852 -109.358 202.79 561.463 PRESSAVG: 48687500 53.0127 -49.592 30.9216 -49.592 -12.3109 -4.8349 30.9216 -4.8349 5.31949 GPRESSAVG: 48687500 53.1883 -49.683 28.0568 -49.2931 -11.6848 -4.79744 31.344 -4.27505 5.47818 TIMING: 48687500 CPU: 92720.6, 0.00927636/step Wall: 92720.6, 0.00927636/step, 3.38201 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48687500 1920.3888 10471.9241 6901.3984 82.6958 -81460.3413 819.8054 0.0000 0.0000 24292.7860 -36971.3429 308.7159 -61264.1289 -36799.9570 309.9273 269.3670 284.2377 350713.0441 15.3404 15.6605 PRESSURE: 48688000 392.95 224.766 -28.5233 224.766 402.272 550.968 -28.5233 550.968 132.735 GPRESSURE: 48688000 460.088 268.119 -91.9329 121.582 367.389 477.161 125.487 288.452 201.902 PRESSAVG: 48688000 9.19042 -18.8508 42.4287 -18.8508 -0.260715 27.3623 42.4287 27.3623 23.3956 GPRESSAVG: 48688000 8.58024 -21.1741 40.7717 -17.9425 -1.48391 29.1318 41.9644 24.7835 25.946 TIMING: 48688000 CPU: 92725.2, 0.00926712/step Wall: 92725.2, 0.00926712/step, 3.37735 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48688000 1902.4840 10523.6192 6907.6496 94.6041 -81728.9361 703.5177 0.0000 0.0000 24301.5540 -37295.5074 308.8273 -61597.0614 -37116.2776 309.9510 309.3190 343.1264 349242.1392 10.7751 11.0141 PRESSURE: 48688500 37.3197 -111.587 13.2476 -111.587 377.153 -234.186 13.2476 -234.186 459.223 GPRESSURE: 48688500 100.249 -36.621 -15.3251 7.22948 280.801 -232.786 0.99586 -146.076 567.048 PRESSAVG: 48688500 25.1284 3.97134 9.96138 3.97134 22.046 1.3646 9.96138 1.3646 14.4881 GPRESSAVG: 48688500 27.429 4.86773 11.642 3.13083 21.0779 -0.127386 10.5325 3.72007 15.3943 TIMING: 48688500 CPU: 92729.9, 0.00931377/step Wall: 92729.9, 0.00931377/step, 3.39306 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48688500 1907.7428 10615.8860 6880.1585 91.1427 -81388.1909 568.3304 0.0000 0.0000 24289.9323 -37034.9982 308.6796 -61324.9305 -36862.0250 309.8083 291.2321 316.0326 351580.0283 20.5542 21.3004 LDB: ============= START OF LOAD BALANCING ============== 92736.1 LDB: ============== END OF LOAD BALANCING =============== 92736.1 LDB: =============== DONE WITH MIGRATION ================ 92736.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92736.5 LDB: Largest compute 3083 load 0.047226 is 14.4% of average load 0.328400 LDB: Average compute 0.011229 is 3.4% of average load 0.328400 LDB: TIME 92736.5 LOAD: AVG 0.3284 MAX 0.366145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92736.5 LOAD: AVG 0.3284 MAX 0.366145 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92736.5 LOAD: AVG 0.3284 MAX 0.346206 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92736.5 LDB: =============== DONE WITH MIGRATION ================ 92736.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48689000 86.3435 231.574 240.511 231.574 520.572 -24.9176 240.511 -24.9176 115.47 GPRESSURE: 48689000 71.3822 71.8251 302.291 112.802 498.508 -75.7714 237.336 225.384 196.625 PRESSAVG: 48689000 8.93125 -55.3696 -16.9761 -55.3696 69.0737 7.78951 -16.9761 7.78951 -19.7336 GPRESSAVG: 48689000 8.28503 -56.0817 -16.2673 -55.0666 69.9256 7.69985 -16.6897 6.98754 -20.1764 TIMING: 48689000 CPU: 92734.6, 0.00940136/step Wall: 92734.6, 0.00940136/step, 3.42366 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48689000 1895.0370 10312.9327 6900.3861 93.0151 -81574.4208 786.4412 0.0000 0.0000 24512.6079 -37074.0006 311.5094 -61586.6085 -36900.6034 310.1669 240.7952 255.5052 349983.0421 19.4238 19.3447 PRESSURE: 48689500 543.548 -4.0054 -317.91 -4.0054 45.2095 61.5804 -317.91 61.5804 781.364 GPRESSURE: 48689500 571.233 58.6434 -193.445 222.429 100.83 88.6894 -227.756 -108.44 739.442 PRESSAVG: 48689500 64.1441 -41.437 -17.2476 -41.437 9.80995 17.4392 -17.2476 17.4392 8.49706 GPRESSAVG: 48689500 65.3964 -39.5035 -14.8949 -41.8643 7.06663 18.8277 -16.1946 18.777 8.8006 TIMING: 48689500 CPU: 92739.2, 0.00921162/step Wall: 92739.2, 0.00921162/step, 3.35329 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48689500 1870.1049 10292.3927 6903.3593 90.1917 -81299.4834 642.3258 0.0000 0.0000 24536.1548 -36964.9542 311.8086 -61501.1089 -36782.4700 310.4486 456.7073 470.5017 350384.4261 27.4837 27.0879 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 9.42234 -137.569 88.4549 -137.569 586.198 -75.1281 88.4549 -75.1281 -67.4072 GPRESSURE: 48690000 159.554 -151.026 163.711 -136.887 466.076 -83.427 53.8449 -68.7939 -26.4908 PRESSAVG: 48690000 -29.013 -19.4757 49.9746 -19.4757 -2.02306 -6.60081 49.9746 -6.60081 -3.30077 GPRESSAVG: 48690000 -27.2371 -19.4584 49.4015 -19.1021 -1.42559 -7.56798 51.4683 -5.8273 -4.01299 TIMING: 48690000 CPU: 92743.8, 0.00921277/step Wall: 92743.8, 0.00921275/step, 3.35242 hours remaining, 3950.980469 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: 48690000 1924.7973 10507.8829 6936.9490 82.6724 -80784.0184 498.8969 0.0000 0.0000 24509.0137 -36323.8061 311.4637 -60832.8198 -36148.2963 311.1133 176.0710 199.7132 352627.2742 -11.4456 -10.8919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48690000 PRESSURE: 48690500 -437.38 282.1 -11.5582 282.1 -442.949 -157.261 -11.5582 -157.261 341.264 GPRESSURE: 48690500 -452.207 273.391 -27.3064 302.792 -356.45 -54.8058 -45.0004 18.7339 304.473 PRESSAVG: 48690500 -25.4312 -16.8221 39.4275 -16.8221 9.80126 21.5293 39.4275 21.5293 -16.0793 GPRESSAVG: 48690500 -25.9317 -16.0607 39.1475 -16.5451 11.8849 22.1255 40.6147 20.528 -15.6092 TIMING: 48690500 CPU: 92748.4, 0.00917624/step Wall: 92748.4, 0.00917625/step, 3.33786 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48690500 1939.2688 10366.4576 6943.5682 86.9924 -81386.2736 703.2166 0.0000 0.0000 24417.2920 -36929.4780 310.2981 -61346.7700 -36750.2016 311.6651 -179.6883 -168.0610 351966.7151 -10.5698 -9.8853 LDB: ============= START OF LOAD BALANCING ============== 92750.9 LDB: ============== END OF LOAD BALANCING =============== 92750.9 LDB: =============== DONE WITH MIGRATION ================ 92750.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92751.2 LDB: Largest compute 238 load 0.042422 is 12.9% of average load 0.328003 LDB: Average compute 0.011175 is 3.4% of average load 0.328003 LDB: TIME 92751.2 LOAD: AVG 0.328003 MAX 0.351753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92751.2 LOAD: AVG 0.328003 MAX 0.351753 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92751.2 LOAD: AVG 0.328003 MAX 0.345331 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92751.2 LDB: =============== DONE WITH MIGRATION ================ 92751.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48691000 -105.838 -138.44 -153.752 -138.44 1.8467 -251.396 -153.752 -251.396 263.566 GPRESSURE: 48691000 -55.4923 -84.4422 -251.026 -226.011 42.515 -171.69 -115.728 -106.15 198.492 PRESSAVG: 48691000 -7.00857 -10.147 14.2755 -10.147 12.2988 -24.0225 14.2755 -24.0225 -5.69142 GPRESSAVG: 48691000 -5.84381 -10.4818 13.0189 -10.0198 11.2852 -22.9838 14.7643 -24.3618 -4.4038 TIMING: 48691000 CPU: 92753, 0.00921949/step Wall: 92753, 0.00921949/step, 3.35231 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48691000 1901.3970 10346.9840 6866.7178 82.0096 -81432.3406 792.5741 0.0000 0.0000 24429.0382 -37013.6199 310.4474 -61442.6581 -36841.7174 309.5428 53.1916 61.8382 351077.0418 -0.1337 0.3459 PRESSURE: 48691500 94.0486 -316.291 -135.357 -316.291 256.151 -214.106 -135.357 -214.106 -102.692 GPRESSURE: 48691500 214.778 -172.226 -83.7129 -344.52 256.63 -218.372 -83.2977 -236.366 -99.8196 PRESSAVG: 48691500 -3.04451 -54.7374 31.6957 -54.7374 -15.8368 -32.5673 31.6957 -32.5673 7.86802 GPRESSAVG: 48691500 -0.625808 -54.8219 32.6677 -54.0325 -17.05 -33.0685 29.5906 -30.9166 5.7997 TIMING: 48691500 CPU: 92757.6, 0.00922731/step Wall: 92757.6, 0.00922731/step, 3.35387 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48691500 1844.1359 10367.1834 6859.7450 96.2247 -81373.6965 690.7638 0.0000 0.0000 24468.6851 -37046.9586 310.9512 -61515.6437 -36862.0788 310.4253 82.5025 123.8627 350107.0881 -3.6711 -3.9587 PRESSURE: 48692000 -555.656 37.608 -235.341 37.608 -493.816 11.1809 -235.341 11.1809 3.74472 GPRESSURE: 48692000 -427.245 84.889 -162.185 54.6252 -597.398 147.074 -241.337 281.225 17.7115 PRESSAVG: 48692000 103.952 20.3344 1.7174 20.3344 27.4867 -20.3077 1.7174 -20.3077 26.9579 GPRESSAVG: 48692000 102.775 18.5702 2.14534 23.1377 30.234 -20.3443 3.55103 -21.3676 25.322 TIMING: 48692000 CPU: 92762.3, 0.00926571/step Wall: 92762.3, 0.00926571/step, 3.36654 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48692000 1877.5922 10370.5494 6922.0033 93.6228 -81641.7438 697.3395 0.0000 0.0000 24404.3410 -37276.2957 310.1335 -61680.6367 -37092.2890 309.3725 -348.5758 -335.6440 349995.8495 52.7988 52.7770 LDB: ============= START OF LOAD BALANCING ============== 92765.6 LDB: ============== END OF LOAD BALANCING =============== 92765.6 LDB: =============== DONE WITH MIGRATION ================ 92765.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92766 LDB: Largest compute 3084 load 0.043809 is 13.3% of average load 0.328439 LDB: Average compute 0.011213 is 3.4% of average load 0.328439 LDB: TIME 92766 LOAD: AVG 0.328439 MAX 0.35213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92766 LOAD: AVG 0.328439 MAX 0.35213 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92766 LOAD: AVG 0.328439 MAX 0.344655 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92766 LDB: =============== DONE WITH MIGRATION ================ 92766 Info: useSync: 1 useProxySync: 0 PRESSURE: 48692500 -134.036 15.9791 372.172 15.9791 -303.189 239.79 372.172 239.79 -91.1403 GPRESSURE: 48692500 -104.153 36.078 438.1 -158.086 -240.376 332.04 272.68 110.267 -155.283 PRESSAVG: 48692500 -2.7026 -34.6657 -53.157 -34.6657 -43.9452 -66.4497 -53.157 -66.4497 -24.842 GPRESSAVG: 48692500 -2.4523 -36.3899 -54.2114 -35.921 -43.9791 -67.5817 -53.4522 -68.5326 -25.5859 TIMING: 48692500 CPU: 92766.9, 0.00922936/step Wall: 92766.9, 0.00922936/step, 3.35205 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48692500 1896.9554 10421.3551 6905.8388 93.8174 -81547.0655 732.6088 0.0000 0.0000 24475.0976 -37021.3925 311.0327 -61496.4901 -36839.1771 309.3884 -176.1218 -166.6041 352535.1379 -23.8300 -24.0058 PRESSURE: 48693000 -407.566 243.316 135.955 243.316 0.805905 -118.607 135.955 -118.607 -133.092 GPRESSURE: 48693000 -237.535 352.793 17.3534 487.005 97.7548 -271.397 167.293 68.3037 -330.082 PRESSAVG: 48693000 26.5126 -19.1544 69.5206 -19.1544 24.883 -1.69973 69.5206 -1.69973 37.2336 GPRESSAVG: 48693000 25.441 -19.766 70.2331 -16.5606 26.5275 -1.88088 69 -0.689485 37.6792 TIMING: 48693000 CPU: 92771.5, 0.00918496/step Wall: 92771.5, 0.00918496/step, 3.33465 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48693000 1951.8211 10519.8583 6921.4511 92.3224 -81664.7517 817.6053 0.0000 0.0000 24400.6296 -36961.0640 310.0864 -61361.6936 -36783.7246 310.2720 -179.9505 -156.6208 351188.3729 29.5430 29.8826 PRESSURE: 48693500 -200.812 -345.926 -160.993 -345.926 416.473 -48.1836 -160.993 -48.1836 24.7916 GPRESSURE: 48693500 -104.92 -236.697 -123.397 -305.493 365.929 33.1866 -91.2859 59.8142 116.792 PRESSAVG: 48693500 -84.4125 8.67945 42.4154 8.67945 9.59656 40.5692 42.4154 40.5692 15.6749 GPRESSAVG: 48693500 -82.9996 8.33026 41.9592 9.00065 6.74445 42.544 42.2954 38.2066 14.0941 TIMING: 48693500 CPU: 92776, 0.00916243/step Wall: 92776, 0.00916243/step, 3.3252 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48693500 1882.3258 10418.4398 6894.0830 98.6014 -81385.2565 808.7042 0.0000 0.0000 24548.8085 -36734.2939 311.9695 -61283.1024 -36548.7719 310.2454 80.1511 125.9335 351787.2067 -19.7137 -20.7204 LDB: ============= START OF LOAD BALANCING ============== 92780.3 LDB: ============== END OF LOAD BALANCING =============== 92780.3 LDB: =============== DONE WITH MIGRATION ================ 92780.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92780.7 LDB: Largest compute 1084 load 0.044025 is 13.4% of average load 0.328792 LDB: Average compute 0.011218 is 3.4% of average load 0.328792 LDB: TIME 92780.7 LOAD: AVG 0.328792 MAX 0.352961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92780.7 LOAD: AVG 0.328792 MAX 0.352961 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92780.7 LOAD: AVG 0.328792 MAX 0.345157 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92780.7 LDB: =============== DONE WITH MIGRATION ================ 92780.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48694000 153.183 332.175 61.3008 332.175 -191.241 206.93 61.3008 206.93 583.53 GPRESSURE: 48694000 204.853 208.641 -48.6385 429.183 -127.787 54.0417 168.134 -11.9797 563.022 PRESSAVG: 48694000 11.3143 58.831 8.41885 58.831 -7.47326 -41.2161 8.41885 -41.2161 18.9092 GPRESSAVG: 48694000 9.55356 59.4949 8.27222 59.3154 -7.98337 -39.6386 9.56028 -41.9505 18.8173 TIMING: 48694000 CPU: 92780.7, 0.00922741/step Wall: 92780.7, 0.00922741/step, 3.3475 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48694000 1923.8008 10569.2890 6904.1301 105.1460 -81554.3021 723.1018 0.0000 0.0000 24577.6258 -36751.2085 312.3357 -61328.8343 -36575.7481 311.6130 181.8240 213.3626 350270.1158 7.5834 6.7958 PRESSURE: 48694500 -136.246 176.899 -35.4739 176.899 149.459 -45.103 -35.4739 -45.103 -343.733 GPRESSURE: 48694500 -82.6879 173.398 -14.9127 68.3476 -80.9716 -115.919 75.4907 -191.455 -89.1506 PRESSAVG: 48694500 27.6394 46.3738 -16.2385 46.3738 -12.7636 23.3593 -16.2385 23.3593 -12.8079 GPRESSAVG: 48694500 26.4752 44.7742 -17.4544 49.0267 -13.8095 24.1131 -14.5735 24.712 -11.8109 TIMING: 48694500 CPU: 92785.3, 0.00917798/step Wall: 92785.3, 0.00917798/step, 3.32829 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48694500 1908.6008 10485.3559 6910.4101 92.6167 -81293.7640 632.0807 0.0000 0.0000 24316.0072 -36948.6926 309.0110 -61264.6998 -36767.4007 311.5536 -110.1735 -84.2700 351573.8557 0.6893 0.2849 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 -216.707 -121.983 -85.2681 -121.983 -86.1793 -214.023 -85.2681 -214.023 413.245 GPRESSURE: 48695000 -61.588 -79.3926 3.32867 -255.479 -7.93708 -198.646 17.704 -176.172 264.011 PRESSAVG: 48695000 16.3731 36.5921 -28.6469 36.5921 -13.2581 27.7832 -28.6469 27.7832 12.1543 GPRESSAVG: 48695000 15.5596 37.3518 -28.8135 37.2898 -12.7268 28.7491 -28.6101 30.0396 10.2667 TIMING: 48695000 CPU: 92789.9, 0.00938194/step Wall: 92789.9, 0.00938193/step, 3.40095 hours remaining, 3950.980469 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: 48695000 1900.5086 10485.8939 6904.9537 90.7320 -81854.9044 896.7797 0.0000 0.0000 24516.8435 -37059.1929 311.5632 -61576.0364 -36857.8017 311.0918 36.7865 64.8286 350366.5586 5.0898 4.3665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48695000 LDB: ============= START OF LOAD BALANCING ============== 92795.2 LDB: ============== END OF LOAD BALANCING =============== 92795.2 LDB: =============== DONE WITH MIGRATION ================ 92795.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92795.5 LDB: Largest compute 454 load 0.043361 is 13.2% of average load 0.328904 LDB: Average compute 0.011211 is 3.4% of average load 0.328904 LDB: TIME 92795.5 LOAD: AVG 0.328904 MAX 0.349046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92795.5 LOAD: AVG 0.328904 MAX 0.349046 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92795.5 LOAD: AVG 0.328904 MAX 0.346525 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92795.5 LDB: =============== DONE WITH MIGRATION ================ 92795.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48695500 -86.6656 -2.32243 -41.9325 -2.32243 395.555 73.6545 -41.9325 73.6545 20.2096 GPRESSURE: 48695500 114.769 -156.258 68.9459 -118.892 352.83 -111.176 114.81 128.9 -6.70116 PRESSAVG: 48695500 0.607397 15.8473 23.9907 15.8473 27.0315 -10.0299 23.9907 -10.0299 23.9629 GPRESSAVG: 48695500 2.79122 16.3033 23.8942 14.7855 26.9113 -11.2957 24.0407 -9.43892 23.5325 TIMING: 48695500 CPU: 92794.5, 0.00919833/step Wall: 92794.5, 0.00919833/step, 3.33312 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48695500 1865.3608 10378.1936 6820.4853 101.7313 -81602.4205 956.0675 0.0000 0.0000 24377.3515 -37103.2304 309.7906 -61480.5819 -36922.1004 310.2625 109.6995 153.6328 351065.6140 17.2006 17.7450 PRESSURE: 48696000 109.696 -126.805 -144.388 -126.805 -49.2443 -115.115 -144.388 -115.115 -747.45 GPRESSURE: 48696000 155.932 -287.192 -204.492 -87.1325 -119.117 -131.311 -108.458 -2.51244 -695.737 PRESSAVG: 48696000 -22.5501 3.04918 46.9408 3.04918 -73.0953 -46.1707 46.9408 -46.1707 -18.2634 GPRESSAVG: 48696000 -21.6417 5.09968 48.6045 2.60673 -72.2492 -45.4822 47.4046 -46.2348 -18.8206 TIMING: 48696000 CPU: 92799.2, 0.00923823/step Wall: 92799.2, 0.00923823/step, 3.34629 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48696000 1954.8275 10436.6710 6928.1828 89.0534 -81252.5566 580.3264 0.0000 0.0000 24267.6395 -36995.8561 308.3963 -61263.4955 -36811.5974 309.4915 -228.9994 -219.6408 352846.8434 -37.9696 -37.5705 PRESSURE: 48696500 353.56 100.482 -210.085 100.482 110.736 -67.2913 -210.085 -67.2913 -90.7406 GPRESSURE: 48696500 310.181 192.709 -271.779 63.1546 214.433 94.5551 -8.58841 13.5388 -112.381 PRESSAVG: 48696500 55.073 -23.5008 24.5117 -23.5008 -12.5192 -32.7152 24.5117 -32.7152 -5.81125 GPRESSAVG: 48696500 53.7453 -22.6086 22.7352 -23.0903 -14.4355 -34.2959 25.9654 -31.4029 -6.0165 TIMING: 48696500 CPU: 92803.8, 0.00921621/step Wall: 92803.8, 0.00921621/step, 3.33704 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48696500 1906.7873 10463.1884 6913.9422 83.4640 -81196.8430 536.1342 0.0000 0.0000 24313.9347 -36979.3924 308.9846 -61293.3270 -36802.2202 309.9842 124.5185 137.4108 349366.1761 12.2475 11.0978 LDB: ============= START OF LOAD BALANCING ============== 92809.9 LDB: ============== END OF LOAD BALANCING =============== 92809.9 LDB: =============== DONE WITH MIGRATION ================ 92809.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92810.3 LDB: Largest compute 3083 load 0.044500 is 13.6% of average load 0.327167 LDB: Average compute 0.011180 is 3.4% of average load 0.327167 LDB: TIME 92810.3 LOAD: AVG 0.327167 MAX 0.355389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92810.3 LOAD: AVG 0.327167 MAX 0.355389 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92810.3 LOAD: AVG 0.327167 MAX 0.344883 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92810.3 LDB: =============== DONE WITH MIGRATION ================ 92810.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48697000 114.892 -282.467 220.396 -282.467 -153.536 -284.088 220.396 -284.088 -210.31 GPRESSURE: 48697000 194.441 -184.85 264.096 -356.133 -228.491 -327.843 268.628 -145.83 -176.836 PRESSAVG: 48697000 26.7734 -35.9064 12.5617 -35.9064 50.2934 9.13199 12.5617 9.13199 26.9934 GPRESSAVG: 48697000 28.1729 -35.9197 13.9725 -38.4802 48.2574 10.7799 10.4906 6.25113 26.4767 TIMING: 48697000 CPU: 92808.4, 0.00923961/step Wall: 92808.4, 0.00923961/step, 3.34423 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48697000 1928.0917 10314.8487 6951.2309 98.4926 -81602.3676 804.0563 0.0000 0.0000 24309.8873 -37195.7600 308.9332 -61505.6473 -37026.3491 309.2609 -82.9846 -70.2954 351039.8797 34.6867 34.3023 PRESSURE: 48697500 -97.8481 -12.8145 -89.3375 -12.8145 -308.614 129.978 -89.3375 129.978 306.709 GPRESSURE: 48697500 73.9729 -75.2659 -65.0202 9.99542 -335.42 103.761 -117.739 22.2693 242.045 PRESSAVG: 48697500 64.3554 40.0678 59.3435 40.0678 -13.2426 30.9591 59.3435 30.9591 24.9802 GPRESSAVG: 48697500 64.5586 40.2024 59.9253 39.0161 -13.4565 29.9458 59.6893 33.1701 25.4975 TIMING: 48697500 CPU: 92813, 0.00922153/step Wall: 92813, 0.00922153/step, 3.3364 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48697500 1908.9762 10453.2717 6911.3447 88.4499 -81825.4958 924.3776 0.0000 0.0000 24355.2764 -37183.7992 309.5100 -61539.0756 -37003.3806 309.2296 -33.2511 -6.4672 349824.7585 25.3643 25.5332 PRESSURE: 48698000 2.74027 145.374 -294.901 145.374 -427.794 -356.661 -294.901 -356.661 434.299 GPRESSURE: 48698000 127.354 195.614 -161.021 224.834 -269.394 -398.75 -358.786 -78.3204 277.74 PRESSAVG: 48698000 -35.0381 60.3139 -0.0879814 60.3139 6.7339 -29.3203 -0.0879813 -29.3203 -13.3699 GPRESSAVG: 48698000 -35.3204 60.1989 0.474154 60.524 8.47312 -29.5917 0.597467 -29.4087 -12.6351 TIMING: 48698000 CPU: 92817.6, 0.0092806/step Wall: 92817.6, 0.0092806/step, 3.35648 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48698000 1929.5817 10473.8863 6866.8174 81.3489 -81516.8904 628.8695 0.0000 0.0000 24292.4605 -37243.9262 308.7117 -61536.3867 -37055.3960 308.7786 3.0819 45.2332 349400.8824 -13.8914 -13.1608 PRESSURE: 48698500 579.658 -211.552 404.887 -211.552 -80.4201 -164.405 404.887 -164.405 778.77 GPRESSURE: 48698500 602.313 -45.5369 295.945 -282.455 21.2244 -222.384 212.796 -251.154 709.385 PRESSAVG: 48698500 19.2084 52.6477 7.95455 52.6477 -20.0283 -9.25314 7.95455 -9.25314 10.2388 GPRESSAVG: 48698500 18.8117 53.6021 7.25057 53.0069 -21.3974 -9.98088 8.17524 -8.81348 8.83849 TIMING: 48698500 CPU: 92822.3, 0.00927486/step Wall: 92822.3, 0.00927486/step, 3.35312 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48698500 1911.6744 10496.2500 6925.6033 77.7520 -81453.2801 721.8885 0.0000 0.0000 24487.0146 -36833.0973 311.1842 -61320.1119 -36638.9196 309.6488 426.0026 444.3074 351540.8641 3.1396 2.0843 LDB: ============= START OF LOAD BALANCING ============== 92824.7 LDB: ============== END OF LOAD BALANCING =============== 92824.7 LDB: =============== DONE WITH MIGRATION ================ 92824.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92825.1 LDB: Largest compute 458 load 0.043360 is 13.2% of average load 0.327483 LDB: Average compute 0.011176 is 3.4% of average load 0.327483 LDB: TIME 92825.1 LOAD: AVG 0.327483 MAX 0.354937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92825.1 LOAD: AVG 0.327483 MAX 0.354937 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92825.1 LOAD: AVG 0.327483 MAX 0.345254 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92825.1 LDB: =============== DONE WITH MIGRATION ================ 92825.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48699000 -11.8282 -174.232 69.3585 -174.232 139.545 -94.2119 69.3585 -94.2119 173.964 GPRESSURE: 48699000 108.816 -82.9624 219.86 -183.418 164.305 -84.6175 117.718 -62.4713 148.486 PRESSAVG: 48699000 -16.5523 3.08627 16.5272 3.08627 -42.9749 -32.6607 16.5272 -32.6607 9.58219 GPRESSAVG: 48699000 -16.8085 4.77799 14.7201 1.21874 -42.7162 -31.7802 16.7964 -33.1994 9.19881 TIMING: 48699000 CPU: 92826.9, 0.00929497/step Wall: 92826.9, 0.00929497/step, 3.3591 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48699000 1987.7382 10482.9918 6896.0756 85.7736 -81418.0301 738.3427 0.0000 0.0000 24444.6301 -36782.4782 310.6455 -61227.1083 -36609.2754 311.5330 100.5600 140.5356 351340.4377 -16.6484 -16.7753 PRESSURE: 48699500 62.2903 -3.59287 10.7694 -3.59287 -854.499 -120.836 10.7694 -120.836 -208.949 GPRESSURE: 48699500 72.6788 -49.395 4.61941 -25.6084 -827.72 -116.283 218.451 -46.797 -136.53 PRESSAVG: 48699500 20.4002 -55.2181 11.4517 -55.2181 -1.33646 80.6652 11.4517 80.6652 -2.45681 GPRESSAVG: 48699500 18.9838 -56.6529 13.0997 -53.8915 -3.31753 80.5998 12.2484 82.6971 -1.64083 TIMING: 48699500 CPU: 92831.5, 0.0092303/step Wall: 92831.5, 0.0092303/step, 3.33445 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48699500 1970.1277 10543.0460 6878.0280 85.3725 -81407.1318 672.1894 0.0000 0.0000 24580.0200 -36678.3481 312.3661 -61258.3681 -36495.9942 311.3444 -333.7193 -297.1905 351224.2651 5.5356 4.6751 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 -189.857 -97.0223 248.501 -97.0223 -457.802 124.345 248.501 124.345 -88.5654 GPRESSURE: 48700000 -241.628 -24.9811 230.774 -63.1303 -389.97 1.46784 224.826 148.15 5.64505 PRESSAVG: 48700000 59.8852 -21.9983 -58.5053 -21.9983 -15.3119 22.3736 -58.5053 22.3736 16.3215 GPRESSAVG: 48700000 61.6511 -22.8415 -58.8859 -20.9921 -14.4314 22.1037 -58.3813 20.7042 16.3207 TIMING: 48700000 CPU: 92836.2, 0.0092803/step Wall: 92836.2, 0.0092803/step, 3.35122 hours remaining, 3950.980469 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: 48700000 1914.4329 10448.7097 6960.2363 79.4488 -81337.4272 686.9024 0.0000 0.0000 24605.9321 -36641.7651 312.6954 -61247.6972 -36465.7424 311.8789 -245.4082 -208.6508 351098.3837 20.2982 21.1802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48700000 LDB: ============= START OF LOAD BALANCING ============== 92839.6 LDB: ============== END OF LOAD BALANCING =============== 92839.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92839.6 LDB: ============= START OF LOAD BALANCING ============== 92839.9 LDB: Largest compute 3083 load 0.045441 is 13.8% of average load 0.328169 LDB: Average compute 0.011190 is 3.4% of average load 0.328169 LDB: TIME 92839.9 LOAD: AVG 0.328169 MAX 0.35212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92839.9 LOAD: AVG 0.328169 MAX 0.35212 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92839.9 LOAD: AVG 0.328169 MAX 0.345971 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92839.9 LDB: =============== DONE WITH MIGRATION ================ 92839.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48700500 -165.959 -147.038 148.392 -147.038 -250.326 384.964 148.392 384.964 -66.8032 GPRESSURE: 48700500 -155.692 -191.538 157.808 -35.717 -199.09 332.173 5.51432 448.193 4.40748 PRESSAVG: 48700500 -58.562 -30.4567 -49.4058 -30.4567 36.957 39.3035 -49.4058 39.3035 7.01047 GPRESSAVG: 48700500 -58.7496 -28.8762 -48.5161 -28.8113 36.5776 40.4792 -51.5824 39.2489 6.52186 TIMING: 48700500 CPU: 92840.8, 0.00923569/step Wall: 92840.8, 0.00923569/step, 3.33383 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48700500 1919.9462 10421.8294 6952.4955 93.3346 -81176.5423 523.6111 0.0000 0.0000 24357.8421 -36907.4833 309.5426 -61265.3254 -36738.8674 311.0550 -161.0292 -116.7916 351587.7270 -4.8648 -5.2167 PRESSURE: 48701000 -288.885 163.83 37.4067 163.83 103.81 167.182 37.4067 167.182 279.723 GPRESSURE: 48701000 -209.548 19.5796 123.115 224.302 190.085 122.825 -43.507 225.472 231.476 PRESSAVG: 48701000 -94.5184 -92.1669 3.83419 -92.1669 74.7212 120.787 3.83419 120.787 -2.63783 GPRESSAVG: 48701000 -93.5414 -92.0789 3.07352 -92.2651 75.5038 120.217 4.95222 118.215 -3.11998 TIMING: 48701000 CPU: 92845.4, 0.00927779/step Wall: 92845.4, 0.00927779/step, 3.34774 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48701000 1875.9749 10544.9902 6903.1900 97.4576 -81587.2719 832.3066 0.0000 0.0000 24385.4887 -36947.8640 309.8940 -61333.3527 -36774.9470 310.6870 31.5490 70.6711 351438.8407 -7.4783 -7.0525 PRESSURE: 48701500 -118.674 -18.554 348.749 -18.554 -279.136 -4.47754 348.749 -4.47754 -429.802 GPRESSURE: 48701500 -164.086 -81.2792 292.38 66.1561 -272.725 -51.1217 380.576 65.3908 -362.24 PRESSAVG: 48701500 -4.45686 -33.843 -6.46783 -33.843 -14.606 18.6528 -6.46783 18.6528 2.98394 GPRESSAVG: 48701500 -3.9898 -34.3489 -5.47975 -32.9155 -12.3548 20.2171 -5.82379 19.2521 2.09932 TIMING: 48701500 CPU: 92850.1, 0.00928935/step Wall: 92850.1, 0.00928935/step, 3.35062 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48701500 1945.0954 10445.9958 6931.3664 99.4796 -81184.8476 473.0526 0.0000 0.0000 24339.1326 -36950.7251 309.3049 -61289.8577 -36775.3048 309.9438 -275.8706 -266.3502 352458.3035 -5.3596 -4.7484 LDB: ============= START OF LOAD BALANCING ============== 92854.4 LDB: ============== END OF LOAD BALANCING =============== 92854.4 LDB: =============== DONE WITH MIGRATION ================ 92854.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92854.8 LDB: Largest compute 454 load 0.045069 is 13.7% of average load 0.329087 LDB: Average compute 0.011216 is 3.4% of average load 0.329087 LDB: TIME 92854.8 LOAD: AVG 0.329087 MAX 0.363354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92854.8 LOAD: AVG 0.329087 MAX 0.363354 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92854.8 LOAD: AVG 0.329087 MAX 0.345855 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92854.8 LDB: =============== DONE WITH MIGRATION ================ 92854.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48702000 333.857 -212.328 -58.0728 -212.328 -63.7484 -1.77096 -58.0728 -1.77096 101.181 GPRESSURE: 48702000 411.754 -124.025 -185.928 -225.465 -4.13386 -93.4884 -236.896 -83.2503 12.489 PRESSAVG: 48702000 -41.1694 -59.869 -3.53821 -59.869 54.8744 36.5769 -3.53821 36.5769 0.761444 GPRESSAVG: 48702000 -40.3538 -59.1462 -4.85447 -60.2656 52.454 33.9518 -2.47601 36.5578 1.25708 TIMING: 48702000 CPU: 92854.7, 0.00931484/step Wall: 92854.7, 0.00931484/step, 3.35852 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48702000 1897.3689 10292.1863 6906.6218 91.8511 -81391.0843 597.0479 0.0000 0.0000 24444.1915 -37161.8168 310.6400 -61606.0084 -36977.1923 309.5545 123.7632 140.0363 352266.6030 4.8221 4.4524 PRESSURE: 48702500 -32.5546 -249.355 44.027 -249.355 108.103 249.489 44.027 249.489 113.154 GPRESSURE: 48702500 -31.1956 -183.036 -21.1587 -337.887 115.248 295.934 -15.4291 35.2631 108.867 PRESSAVG: 48702500 20.2438 -51.9528 14.7655 -51.9528 2.76637 9.84466 14.7655 9.84466 -3.74146 GPRESSAVG: 48702500 17.7607 -51.8113 15.4663 -50.6135 2.25973 9.19365 14.1835 12.0302 -2.62415 TIMING: 48702500 CPU: 92859.4, 0.00931111/step Wall: 92859.4, 0.00931112/step, 3.35588 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48702500 1874.0551 10301.1125 6877.7009 94.1714 -81623.6373 694.0446 0.0000 0.0000 24427.9135 -37354.6392 310.4331 -61782.5527 -37168.4759 308.5488 62.9007 64.3064 350815.3381 6.4229 5.7988 PRESSURE: 48703000 90.2215 -355.559 175.47 -355.559 -281.155 176.06 175.47 176.06 38.6494 GPRESSURE: 48703000 63.5198 -472.74 232.683 -163.221 -325.279 107.819 278.572 -4.69374 192.566 PRESSAVG: 48703000 6.33798 -50.1512 36.1644 -50.1512 -33.0921 124.864 36.1644 124.864 -19.9886 GPRESSAVG: 48703000 6.99432 -51.6209 36.571 -50.0584 -32.6996 125.46 36.4887 122.23 -16.4907 TIMING: 48703000 CPU: 92864, 0.0092598/step Wall: 92864, 0.0092598/step, 3.3361 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48703000 1913.0866 10477.0528 6850.4413 90.8651 -81631.7543 747.9700 0.0000 0.0000 24251.0744 -37301.2643 308.1858 -61552.3386 -37113.1149 308.2008 -50.7613 -23.0647 352121.2771 -15.5809 -14.0653 LDB: ============= START OF LOAD BALANCING ============== 92869.3 LDB: ============== END OF LOAD BALANCING =============== 92869.3 LDB: =============== DONE WITH MIGRATION ================ 92869.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92869.6 LDB: Largest compute 3083 load 0.042072 is 12.8% of average load 0.327500 LDB: Average compute 0.011186 is 3.4% of average load 0.327500 LDB: TIME 92869.6 LOAD: AVG 0.3275 MAX 0.347338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92869.6 LOAD: AVG 0.3275 MAX 0.347338 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92869.6 LOAD: AVG 0.3275 MAX 0.345172 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92869.6 LDB: =============== DONE WITH MIGRATION ================ 92869.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48703500 240.061 87.3559 -80.7448 87.3559 -144.784 267.123 -80.7448 267.123 14.8046 GPRESSURE: 48703500 389.072 33.0433 9.76122 -41.5781 -78.1495 87.006 -97.7959 184.936 -170.587 PRESSAVG: 48703500 -11.2915 -33.7387 -13.4696 -33.7387 48.4913 43.0932 -13.4696 43.0932 49.0047 GPRESSAVG: 48703500 -12.948 -34.208 -12.8286 -33.6667 50.1859 43.56 -13.3791 41.9385 48.3573 TIMING: 48703500 CPU: 92868.7, 0.00927782/step Wall: 92868.7, 0.00927782/step, 3.3413 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48703500 1901.4377 10460.9325 6871.6605 90.0530 -81412.3361 787.7263 0.0000 0.0000 24299.0322 -37001.4938 308.7953 -61300.5260 -36828.8124 309.1123 36.6939 46.7787 350174.5166 28.7348 28.5317 PRESSURE: 48704000 -49.5525 293.54 114.166 293.54 439.71 259.935 114.166 259.935 52.0552 GPRESSURE: 48704000 178.074 248.788 12.8065 351.88 356.496 323.277 61.1671 333.983 18.8286 PRESSAVG: 48704000 -65.8963 -20.5513 -54.8728 -20.5513 13.9852 40.8417 -54.8728 40.8417 -5.42485 GPRESSAVG: 48704000 -65.5347 -19.5974 -55.5216 -18.673 16.4728 39.3064 -53.9895 43.6922 -5.28669 TIMING: 48704000 CPU: 92873.3, 0.00918765/step Wall: 92873.3, 0.00918765/step, 3.30755 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48704000 1864.3503 10469.8842 6862.1455 78.7578 -81381.5118 762.2017 0.0000 0.0000 24554.9570 -36789.2153 312.0476 -61344.1723 -36607.7385 310.4724 147.4041 184.4663 350367.1096 -19.1120 -18.1162 PRESSURE: 48704500 942.481 80.2025 -284.677 80.2025 181.076 -15.6099 -284.677 -15.6099 -488.528 GPRESSURE: 48704500 754.039 101.073 -203.505 -99.3437 299.053 -126.124 -462.501 112.234 -354.907 PRESSAVG: 48704500 -71.7571 -40.2403 31.6751 -40.2403 22.7353 -15.0047 31.6751 -15.0047 -10.1029 GPRESSAVG: 48704500 -71.2554 -40.8872 32.1566 -39.9269 21.7094 -16.0651 31.8456 -13.9307 -9.24087 TIMING: 48704500 CPU: 92877.9, 0.00923359/step Wall: 92877.9, 0.00923359/step, 3.32281 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48704500 1905.1613 10531.5298 6867.6170 81.8345 -81674.4360 857.0627 0.0000 0.0000 24569.9227 -36861.3079 312.2378 -61431.2307 -36682.9796 310.4767 211.6762 232.7285 349925.9427 -19.7082 -19.5956 LDB: ============= START OF LOAD BALANCING ============== 92884.1 LDB: ============== END OF LOAD BALANCING =============== 92884.1 LDB: =============== DONE WITH MIGRATION ================ 92884.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92884.5 LDB: Largest compute 3319 load 0.042722 is 13.0% of average load 0.328923 LDB: Average compute 0.011224 is 3.4% of average load 0.328923 LDB: TIME 92884.5 LOAD: AVG 0.328923 MAX 0.356392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92884.5 LOAD: AVG 0.328923 MAX 0.356392 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92884.5 LOAD: AVG 0.328923 MAX 0.346606 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92884.5 LDB: =============== DONE WITH MIGRATION ================ 92884.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48705000 WRITING COORDINATES TO RESTART FILE AT STEP 48705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48705000 375.883 -23.2224 21.5845 -23.2224 201.369 -70.0274 21.5845 -70.0274 285.618 GPRESSURE: 48705000 260.801 -15.3127 -15.6327 -48.0067 222.915 -157.079 11.7604 -228.573 368.508 PRESSAVG: 48705000 -28.665 49.2293 3.14955 49.2293 110.032 21.8754 3.14955 21.8754 1.31715 GPRESSAVG: 48705000 -29.6223 50.2429 4.04433 48.1649 109.862 22.2613 3.4616 18.346 -0.193573 TIMING: 48705000 CPU: 92882.6, 0.00940063/step Wall: 92882.6, 0.00940063/step, 3.38161 hours remaining, 3950.980469 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: 48705000 1866.0615 10373.3626 6879.4907 99.8677 -81571.9049 765.3301 0.0000 0.0000 24406.0798 -37181.7125 310.1556 -61587.7923 -37005.4782 309.2872 287.6236 284.0749 349496.5040 27.5612 26.6819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48705000 PRESSURE: 48705500 -309.75 211.013 293.285 211.013 -143.269 130.275 293.285 130.275 -302.289 GPRESSURE: 48705500 -200.343 347.972 244.737 237.187 -295.101 297.213 228.399 36.6673 -144.728 PRESSAVG: 48705500 27.1527 -8.91739 -19.9705 -8.91739 39.6364 23.5063 -19.9705 23.5063 -19.6743 GPRESSAVG: 48705500 26.4494 -11.237 -19.0418 -8.52162 38.0243 24.0252 -19.6601 25.0548 -19.0664 TIMING: 48705500 CPU: 92887.2, 0.00928863/step Wall: 92887.2, 0.00928863/step, 3.34004 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48705500 1928.1817 10326.2646 6884.2082 86.8631 -81344.0039 536.8157 0.0000 0.0000 24338.3800 -37243.2906 309.2953 -61581.6706 -37056.4479 309.2226 -251.7694 -213.3905 350639.6839 15.7049 15.1358 PRESSURE: 48706000 -21.2997 76.6933 9.07734 76.6933 471.697 -107.516 9.07734 -107.516 64.6818 GPRESSURE: 48706000 -17.1879 -24.2606 -115.91 171.056 313.109 -173.724 160.332 -205.966 274.54 PRESSAVG: 48706000 7.87542 -16.6122 5.30775 -16.6122 -15.2114 84.4833 5.30775 84.4833 11.7546 GPRESSAVG: 48706000 8.42719 -17.6057 5.58915 -17.4572 -16.2753 84.0034 6.69788 84.3677 10.9901 TIMING: 48706000 CPU: 92891.9, 0.009319/step Wall: 92891.9, 0.009319/step, 3.34966 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48706000 1907.8718 10445.0530 6860.3910 108.3237 -81520.4663 794.6178 0.0000 0.0000 24347.4122 -37056.7968 309.4101 -61404.2090 -36870.4542 310.0736 171.6930 190.1538 351645.3290 1.4729 1.0473 PRESSURE: 48706500 -311.759 -161.341 73.5186 -161.341 -547.917 -429.598 73.5186 -429.598 -340.977 GPRESSURE: 48706500 -321.694 -281.884 71.6837 -127.565 -636.302 -482.014 281.431 -252.919 -215.573 PRESSAVG: 48706500 36.4777 -13.1495 20.2732 -13.1495 -86.1119 1.32979 20.2732 1.32979 0.942906 GPRESSAVG: 48706500 34.7665 -13.7666 21.1283 -11.0211 -86.6986 2.73609 20.3778 1.3753 0.874622 TIMING: 48706500 CPU: 92896.5, 0.00921484/step Wall: 92896.5, 0.00921484/step, 3.31094 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48706500 1938.1740 10409.7531 6929.0580 81.3538 -80930.3972 355.3632 0.0000 0.0000 24500.4567 -36716.2384 311.3550 -61216.6951 -36540.5524 311.4981 -400.2179 -391.1895 351408.2619 -16.2304 -17.0192 LDB: ============= START OF LOAD BALANCING ============== 92898.9 LDB: ============== END OF LOAD BALANCING =============== 92898.9 LDB: =============== DONE WITH MIGRATION ================ 92898.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92899.3 LDB: Largest compute 1338 load 0.040779 is 12.4% of average load 0.328586 LDB: Average compute 0.011208 is 3.4% of average load 0.328586 LDB: TIME 92899.3 LOAD: AVG 0.328586 MAX 0.349961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92899.3 LOAD: AVG 0.328586 MAX 0.349961 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92899.3 LOAD: AVG 0.328586 MAX 0.346173 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92899.3 LDB: =============== DONE WITH MIGRATION ================ 92899.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48707000 56.1848 -12.3687 27.7942 -12.3687 -91.2346 169.314 27.7942 169.314 409.37 GPRESSURE: 48707000 100.471 -20.59 -128.203 31.8447 5.22504 203.833 65.4429 -148.925 366.919 PRESSAVG: 48707000 -14.0449 -6.51775 -13.8466 -6.51775 -0.747952 14.3158 -13.8466 14.3158 -23.3102 GPRESSAVG: 48707000 -12.5622 -4.36393 -13.7377 -7.08293 -0.838118 13.9445 -11.2784 14.501 -22.543 TIMING: 48707000 CPU: 92901.1, 0.00930168/step Wall: 92901.1, 0.00930168/step, 3.34085 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48707000 1937.5061 10286.4069 6888.6390 94.0996 -81521.6446 884.6300 0.0000 0.0000 24633.7360 -36796.6271 313.0487 -61430.3631 -36620.0074 311.2424 124.7733 157.5385 351757.0596 -12.7010 -11.9811 PRESSURE: 48707500 -349.961 78.9337 245.759 78.9337 -226.875 -181.07 245.759 -181.07 -290.074 GPRESSURE: 48707500 -400.324 44.7359 61.0545 24.8789 -134.783 -125.049 449.155 -230.916 -220.334 PRESSAVG: 48707500 -23.3708 6.45818 84.1882 6.45818 18.8678 7.23007 84.1882 7.23007 3.47499 GPRESSAVG: 48707500 -24.5394 7.33315 85.7296 6.28828 20.295 7.63084 83.6306 5.91778 2.98862 TIMING: 48707500 CPU: 92905.7, 0.00920834/step Wall: 92905.7, 0.00920834/step, 3.30605 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48707500 1969.0458 10478.7279 6893.1682 88.7254 -81644.2694 843.7169 0.0000 0.0000 24323.2244 -37047.6609 309.1027 -61370.8852 -36871.2385 310.3364 -288.9699 -251.8139 351986.6059 -0.3427 -0.4186 PRESSURE: 48708000 -187.724 185.761 0.0969681 185.761 -187.309 169.926 0.096968 169.926 -253.262 GPRESSURE: 48708000 -113.116 196.369 -69.4785 43.0436 -235.919 271.253 73.204 137.306 -143.58 PRESSAVG: 48708000 -53.1363 39.8228 42.0669 39.8228 32.0803 5.37633 42.0669 5.37633 6.45841 GPRESSAVG: 48708000 -51.6807 37.495 42.2514 39.333 30.4305 3.80568 39.2563 6.38469 7.41376 TIMING: 48708000 CPU: 92910.4, 0.00934378/step Wall: 92910.4, 0.00934378/step, 3.35338 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48708000 1911.2028 10496.2092 6855.9876 94.7788 -81427.6696 616.3789 0.0000 0.0000 24247.8593 -37205.2531 308.1450 -61453.1124 -37031.0510 309.6028 -209.4320 -164.2051 351779.2055 -4.8659 -4.6121 LDB: ============= START OF LOAD BALANCING ============== 92913.8 LDB: ============== END OF LOAD BALANCING =============== 92913.8 LDB: =============== DONE WITH MIGRATION ================ 92913.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92914.2 LDB: Largest compute 732 load 0.041888 is 12.8% of average load 0.328426 LDB: Average compute 0.011186 is 3.4% of average load 0.328426 LDB: TIME 92914.2 LOAD: AVG 0.328426 MAX 0.345897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92914.2 LOAD: AVG 0.328426 MAX 0.345897 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92914.2 LOAD: AVG 0.328426 MAX 0.345897 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92914.2 LDB: =============== DONE WITH MIGRATION ================ 92914.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48708500 -331.722 141.524 -94.7239 141.524 -287.064 250.182 -94.7239 250.182 -555.689 GPRESSURE: 48708500 -166.936 -61.6233 14.8953 232.761 -295.109 183.159 -174.73 240.142 -602.632 PRESSAVG: 48708500 -70.4143 22.9754 44.573 22.9754 48.0043 -7.94739 44.573 -7.94739 -14.5695 GPRESSAVG: 48708500 -72.6427 22.9876 44.2644 23.6238 47.7441 -8.91134 45.6572 -7.04076 -14.943 TIMING: 48708500 CPU: 92915, 0.00923409/step Wall: 92915, 0.00923409/step, 3.31273 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48708500 1921.7441 10421.3799 6861.7846 86.4561 -81390.8366 571.6309 0.0000 0.0000 24337.6158 -37190.2251 309.2856 -61527.8408 -37005.7669 309.3344 -391.4916 -354.8924 351607.1180 -12.3265 -13.2805 PRESSURE: 48709000 180.212 -16.2859 164.437 -16.2859 125.635 -80.8417 164.437 -80.8417 475.361 GPRESSURE: 48709000 277.856 255.274 76.7244 -119.878 174.807 -13.4661 151.381 2.43257 406.951 PRESSAVG: 48709000 -54.6887 -5.45576 -1.09774 -5.45576 -9.85556 2.69245 -1.09774 2.69245 -20.8341 GPRESSAVG: 48709000 -54.1585 -2.72373 -2.03275 -6.6872 -10.1074 4.03165 -1.04536 5.23816 -20.8207 TIMING: 48709000 CPU: 92919.6, 0.00919756/step Wall: 92919.6, 0.00919756/step, 3.29835 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48709000 1892.0960 10463.7661 6837.7849 92.2235 -81306.6073 555.8531 0.0000 0.0000 24448.5830 -37016.3007 310.6958 -61464.8837 -36843.5292 309.3600 260.4027 286.5380 352025.6072 -28.4595 -28.3622 PRESSURE: 48709500 415.304 -176.721 -198.877 -176.721 401.43 29.0592 -198.877 29.0592 250.243 GPRESSURE: 48709500 561.464 -160.901 -157.165 -281.988 197.638 101.058 -234.98 160.219 335.065 PRESSAVG: 48709500 -26.707 -32.4604 -31.8367 -32.4604 13.3183 36.6261 -31.8367 36.6261 -7.8124 GPRESSAVG: 48709500 -25.1408 -33.2242 -32.2464 -30.7216 13.4631 36.2389 -30.3008 34.4228 -7.53877 TIMING: 48709500 CPU: 92924.2, 0.00923926/step Wall: 92924.2, 0.00923926/step, 3.31202 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48709500 1928.1331 10465.8533 6818.6927 102.7005 -81282.0858 776.1392 0.0000 0.0000 24545.0080 -36645.5590 311.9212 -61190.5671 -36461.6291 310.9929 355.6593 364.7222 352557.4536 -7.0670 -6.4055 LDB: ============= START OF LOAD BALANCING ============== 92928.6 LDB: ============== END OF LOAD BALANCING =============== 92928.6 LDB: =============== DONE WITH MIGRATION ================ 92928.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92928.9 LDB: Largest compute 3083 load 0.042806 is 13.1% of average load 0.327506 LDB: Average compute 0.011191 is 3.4% of average load 0.327506 LDB: TIME 92928.9 LOAD: AVG 0.327506 MAX 0.358522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92928.9 LOAD: AVG 0.327506 MAX 0.358522 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92928.9 LOAD: AVG 0.327506 MAX 0.344635 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92928.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92928.9 WRITING COORDINATES TO DCD FILE AT STEP 48710000 WRITING COORDINATES TO RESTART FILE AT STEP 48710000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48710000 -224.102 -101.466 -125.087 -101.466 181.153 19.6121 -125.087 19.6121 176.096 GPRESSURE: 48710000 -247.823 -53.8484 -228.608 157.073 143.704 -25.505 63.993 3.99453 303.523 PRESSAVG: 48710000 -38.9981 -4.87792 28.9656 -4.87792 15.6044 11.0209 28.9656 11.0209 1.71208 GPRESSAVG: 48710000 -37.8698 -5.59033 29.6931 -3.94791 14.4264 8.92063 28.8482 11.7025 1.03347 TIMING: 48710000 CPU: 92928.9, 0.00929199/step Wall: 92928.9, 0.00929199/step, 3.32963 hours remaining, 3950.980469 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: 48710000 1910.8090 10483.3161 6855.5742 94.5305 -81598.4367 794.5338 0.0000 0.0000 24336.3621 -37123.3110 309.2697 -61459.6732 -36941.8499 310.8467 44.3821 66.4677 350950.8639 -7.2272 -7.4700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48710000 WRITING VELOCITIES TO RESTART FILE AT STEP 48710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48710500 -46.7728 -44.9533 -131.317 -44.9533 38.7072 -83.4368 -131.317 -83.4368 -79.4312 GPRESSURE: 48710500 7.51604 -109.124 -218.453 252.911 78.6784 -147.452 -70.9116 -47.5137 -80.6039 PRESSAVG: 48710500 -24.5516 44.8402 25.8905 44.8402 15.448 -3.81967 25.8905 -3.81967 -8.95725 GPRESSAVG: 48710500 -24.992 45.9165 25.9012 44.3437 16.4827 -1.61559 25.0033 -3.6572 -9.21865 TIMING: 48710500 CPU: 92933.5, 0.00927717/step Wall: 92933.5, 0.00927717/step, 3.32303 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48710500 1865.3121 10513.9791 6889.4475 90.4274 -81423.1983 741.6392 0.0000 0.0000 24518.2896 -36804.1035 311.5816 -61322.3931 -36627.2632 310.4186 -29.1656 1.8635 351739.5639 -6.0203 -5.9093 PRESSURE: 48711000 247.389 -324.889 -105.108 -324.889 -536.83 200.029 -105.108 200.029 90.5386 GPRESSURE: 48711000 225.501 -241.193 -144.18 -116.219 -512.571 109.153 -260.161 174.705 139.179 PRESSAVG: 48711000 -27.0981 -44.438 25.3879 -44.438 34.6682 19.2829 25.3879 19.2829 -41.0914 GPRESSAVG: 48711000 -26.6482 -43.1396 24.0394 -46.9175 34.258 19.2622 25.3103 17.7352 -41.079 TIMING: 48711000 CPU: 92938.1, 0.00922874/step Wall: 92938.1, 0.00922874/step, 3.3044 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48711000 1884.5067 10434.5926 6934.1941 101.3774 -81206.9274 623.9963 0.0000 0.0000 24432.1975 -36796.0628 310.4875 -61228.2603 -36626.1546 310.9390 -66.3009 -49.2970 351747.2506 -11.1737 -11.1564 LDB: ============= START OF LOAD BALANCING ============== 92943.4 LDB: ============== END OF LOAD BALANCING =============== 92943.4 LDB: =============== DONE WITH MIGRATION ================ 92943.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92943.7 LDB: Largest compute 3084 load 0.045108 is 13.8% of average load 0.327912 LDB: Average compute 0.011197 is 3.4% of average load 0.327912 LDB: TIME 92943.7 LOAD: AVG 0.327912 MAX 0.349954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92943.7 LOAD: AVG 0.327912 MAX 0.349954 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92943.7 LOAD: AVG 0.327912 MAX 0.345407 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92943.7 LDB: =============== DONE WITH MIGRATION ================ 92943.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48711500 246.413 -201.999 637.08 -201.999 502.772 134.782 637.08 134.782 94.4629 GPRESSURE: 48711500 213.759 -214.981 524.746 -146.503 375.169 225.346 613.425 8.44758 226.884 PRESSAVG: 48711500 12.5761 -11.9107 40.8024 -11.9107 -35.0781 8.87589 40.8024 8.87589 -3.5656 GPRESSAVG: 48711500 12.677 -15.3653 39.3558 -11.0934 -35.077 8.29594 39.707 11.0657 -4.75589 TIMING: 48711500 CPU: 92942.8, 0.00925285/step Wall: 92942.8, 0.00925285/step, 3.31175 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48711500 1942.3870 10518.3725 6880.7206 92.0176 -81498.6515 720.3532 0.0000 0.0000 24577.5817 -36767.2188 312.3351 -61344.8005 -36588.2218 311.3326 281.2162 271.9373 350295.3353 -8.6892 -9.0520 PRESSURE: 48712000 210.883 -264.489 112.126 -264.489 -310.274 -119.189 112.126 -119.189 258.963 GPRESSURE: 48712000 95.9334 -231.806 157.617 -13.2217 -201.321 -143.81 101.563 -166.782 351.499 PRESSAVG: 48712000 -31.9471 -32.5214 90.1877 -32.5214 23.0886 -9.59161 90.1877 -9.59161 -12.1338 GPRESSAVG: 48712000 -30.8846 -32.5665 89.2439 -31.8758 21.7285 -7.12848 91.5758 -8.58932 -11.308 TIMING: 48712000 CPU: 92947.4, 0.00921262/step Wall: 92947.4, 0.00921262/step, 3.29607 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48712000 1898.0619 10579.4757 6901.6639 84.6632 -81635.8534 812.8696 0.0000 0.0000 24515.8953 -36843.2238 311.5512 -61359.1191 -36660.9819 311.6293 53.1904 82.0372 350379.2412 -6.9974 -6.8214 PRESSURE: 48712500 398.739 -193.318 -268.04 -193.318 482.476 400.81 -268.04 400.81 -812.392 GPRESSURE: 48712500 596.678 126.697 -226.33 -356.888 269.917 506.448 -380.377 241.303 -745.746 PRESSAVG: 48712500 20.0385 -3.00552 28.0951 -3.00552 -0.706796 -7.70897 28.0951 -7.70897 20.398 GPRESSAVG: 48712500 19.8548 -2.94817 27.4123 -5.43048 -1.43192 -9.92845 28.7022 -7.18781 20.1339 TIMING: 48712500 CPU: 92952, 0.00925165/step Wall: 92952, 0.00925164/step, 3.30875 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48712500 1918.5136 10440.5191 6872.6009 86.4670 -81466.5400 694.7568 0.0000 0.0000 24531.3579 -36922.3247 311.7477 -61453.6827 -36732.4296 311.4986 22.9411 40.2833 349619.9864 13.2432 12.8523 LDB: ============= START OF LOAD BALANCING ============== 92958.2 LDB: ============== END OF LOAD BALANCING =============== 92958.2 LDB: =============== DONE WITH MIGRATION ================ 92958.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92958.5 LDB: Largest compute 454 load 0.042793 is 13.0% of average load 0.329498 LDB: Average compute 0.011243 is 3.4% of average load 0.329498 LDB: TIME 92958.5 LOAD: AVG 0.329498 MAX 0.350858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92958.5 LOAD: AVG 0.329498 MAX 0.350858 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92958.5 LOAD: AVG 0.329498 MAX 0.347122 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92958.6 LDB: =============== DONE WITH MIGRATION ================ 92958.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48713000 507.322 169.984 -163.726 169.984 24.9715 -157.897 -163.726 -157.897 375.416 GPRESSURE: 48713000 616.539 192.011 -143.155 54.8394 -15.2197 -53.1278 -114.376 -165.477 314.59 PRESSAVG: 48713000 -1.36412 25.7161 48.3781 25.7161 31.2033 -37.5549 48.3781 -37.5549 -10.1502 GPRESSAVG: 48713000 -2.35822 23.9745 50.3531 25.9894 30.8941 -40.0041 49.7207 -36.7575 -10.6845 TIMING: 48713000 CPU: 92956.7, 0.00929469/step Wall: 92956.7, 0.00929469/step, 3.32285 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48713000 1911.6186 10443.3782 6836.6063 93.2201 -81431.8037 635.4543 0.0000 0.0000 24403.3226 -37108.2037 310.1206 -61511.5262 -36938.0857 310.7989 302.5695 305.3029 348843.0157 6.5630 5.9504 PRESSURE: 48713500 313.574 29.0728 -41.6711 29.0728 348.655 133.066 -41.6711 133.066 261.342 GPRESSURE: 48713500 377.663 84.5622 45.8337 -49.0371 345.221 68.7487 -82.0034 175.474 238.168 PRESSAVG: 48713500 29.8753 22.7526 42.7602 22.7526 -2.62952 15.8478 42.7602 15.8478 11.4077 GPRESSAVG: 48713500 29.2537 21.7437 43.785 23.4969 -4.38693 17.9431 41.7509 17.6328 11.3905 TIMING: 48713500 CPU: 92961.3, 0.00926848/step Wall: 92961.3, 0.00926848/step, 3.3122 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48713500 1905.8426 10467.4220 6978.9095 93.2450 -81376.4541 761.8532 0.0000 0.0000 24270.9988 -36898.1830 308.4390 -61169.1819 -36721.1540 310.0118 307.8568 320.3508 350693.1618 12.8845 12.0858 PRESSURE: 48714000 -532.405 -1.32788 -36.7589 -1.32788 55.4901 -189.496 -36.7589 -189.496 -141.579 GPRESSURE: 48714000 -505.784 63.1481 5.86291 -76.4841 -49.4939 -275.446 142.697 -168.621 -63.654 PRESSAVG: 48714000 -20.4798 -45.4176 53.4887 -45.4176 -22.058 15.9209 53.4887 15.9209 0.0107189 GPRESSAVG: 48714000 -20.7289 -46.2176 51.5364 -44.035 -21.8774 14.8832 53.8249 16.8069 1.02395 TIMING: 48714000 CPU: 92965.9, 0.00931275/step Wall: 92965.9, 0.00931275/step, 3.32672 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48714000 1937.0978 10384.0025 6865.8947 102.9395 -81447.9489 675.5061 0.0000 0.0000 24428.0248 -37054.4837 310.4345 -61482.5084 -36875.4044 310.3239 -206.1649 -206.3106 350998.3590 -14.1757 -13.8608 PRESSURE: 48714500 -34.1039 -339.113 -68.4074 -339.113 588.345 87.4372 -68.4074 87.4372 -171.856 GPRESSURE: 48714500 128.239 -214.134 -227.36 -202.87 412.599 165.533 -46.669 30.3673 -56.8715 PRESSAVG: 48714500 -15.6376 -24.3655 48.7073 -24.3655 -19.5704 -17.5937 48.7073 -17.5937 -3.26131 GPRESSAVG: 48714500 -16.2599 -23.7023 50.6939 -24.4102 -17.8524 -16.1612 49.2084 -17.4253 -4.66405 TIMING: 48714500 CPU: 92970.6, 0.00924219/step Wall: 92970.6, 0.00924219/step, 3.30023 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48714500 1931.3716 10516.9932 6928.4851 88.1845 -81536.7780 722.0581 0.0000 0.0000 24375.4460 -36974.2397 309.7663 -61349.6856 -36805.8100 310.7842 127.4619 161.3221 351088.6795 -12.8231 -12.9254 LDB: ============= START OF LOAD BALANCING ============== 92973 LDB: ============== END OF LOAD BALANCING =============== 92973 LDB: =============== DONE WITH MIGRATION ================ 92973 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92973.4 LDB: Largest compute 458 load 0.044118 is 13.4% of average load 0.328450 LDB: Average compute 0.011206 is 3.4% of average load 0.328450 LDB: TIME 92973.4 LOAD: AVG 0.32845 MAX 0.349863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92973.4 LOAD: AVG 0.32845 MAX 0.349863 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92973.4 LOAD: AVG 0.32845 MAX 0.346295 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92973.4 LDB: =============== DONE WITH MIGRATION ================ 92973.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48715000 287.651 -58.2249 224.708 -58.2249 53.9444 -58.366 224.708 -58.366 -96.9854 GPRESSURE: 48715000 225.224 -20.877 372.361 -16.5144 212.354 -70.7532 203.205 -217.818 -88.0223 PRESSAVG: 48715000 -17.9273 -16.9161 -17.1609 -16.9161 16.6438 -39.2184 -17.1609 -39.2184 10.3892 GPRESSAVG: 48715000 -18.5263 -17.0022 -15.2843 -17.5197 16.4443 -40.0389 -19.3816 -38.9259 10.4005 TIMING: 48715000 CPU: 92975.2, 0.00925555/step Wall: 92975.2, 0.00925555/step, 3.30372 hours remaining, 3950.980469 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: 48715000 1887.8168 10400.7577 6931.8513 73.6457 -81357.5931 546.9903 0.0000 0.0000 24345.9454 -37170.5860 309.3914 -61516.5314 -36990.5429 310.5099 81.5366 116.5186 350659.0193 3.0352 2.7728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48715000 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: 48715500 -354.004 -50.7706 -38.698 -50.7706 -359.899 -197.413 -38.698 -197.413 -226.578 GPRESSURE: 48715500 -306.854 -78.7231 -53.493 -29.9494 -336.975 -383.375 -1.04358 -189.66 -278.771 PRESSAVG: 48715500 -20.5976 -2.92732 21.9572 -2.92732 -8.01311 24.0032 21.9572 24.0032 -24.8343 GPRESSAVG: 48715500 -20.1718 -3.62291 22.1602 -0.908148 -10.106 22.2391 23.6529 24.3034 -23.4428 TIMING: 48715500 CPU: 92979.8, 0.00931117/step Wall: 92979.8, 0.00931116/step, 3.32228 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48715500 1906.0911 10488.7582 6824.3739 86.9558 -81545.9123 726.5084 0.0000 0.0000 24286.2350 -37226.9899 308.6326 -61513.2249 -37060.4399 309.5063 -313.4936 -307.5334 351604.5921 -17.8150 -17.9069 PRESSURE: 48716000 -18.0212 153.363 -184.583 153.363 158.843 -95.5863 -184.583 -95.5863 -63.2001 GPRESSURE: 48716000 58.1175 35.6044 18.5955 52.4292 58.6464 -5.42549 -234.75 -270.92 -8.9998 PRESSAVG: 48716000 52.4898 -40.7018 -20.5497 -40.7018 -23.0894 12.8487 -20.5497 12.8487 -6.3373 GPRESSAVG: 48716000 50.4239 -40.6955 -21.128 -38.8367 -23.3621 14.6293 -19.7865 13.4038 -6.07061 TIMING: 48716000 CPU: 92984.5, 0.00923547/step Wall: 92984.5, 0.00923547/step, 3.29398 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48716000 1861.9913 10413.9905 6895.6034 69.3385 -81621.6495 624.7414 0.0000 0.0000 24349.2377 -37406.7466 309.4333 -61755.9843 -37224.6010 309.2884 25.8739 35.9214 350267.0924 7.6877 6.9971 LDB: ============= START OF LOAD BALANCING ============== 92987.9 LDB: ============== END OF LOAD BALANCING =============== 92987.9 LDB: =============== DONE WITH MIGRATION ================ 92987.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92988.2 LDB: Largest compute 454 load 0.044054 is 13.3% of average load 0.330312 LDB: Average compute 0.011255 is 3.4% of average load 0.330312 LDB: TIME 92988.2 LOAD: AVG 0.330312 MAX 0.357421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 92988.2 LOAD: AVG 0.330312 MAX 0.357421 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 92988.2 LOAD: AVG 0.330312 MAX 0.348178 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 92988.2 LDB: =============== DONE WITH MIGRATION ================ 92988.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48716500 190.236 127.468 -103.315 127.468 -459.687 -100.346 -103.315 -100.346 54.4833 GPRESSURE: 48716500 149.751 46.6669 -340.705 112.738 -262.357 6.17595 -70.8443 -100.896 -71.3345 PRESSAVG: 48716500 6.50916 -44.2612 38.8714 -44.2612 -3.70938 18.8292 38.8714 18.8292 17.5619 GPRESSAVG: 48716500 6.80935 -44.305 39.2515 -45.7906 -4.02133 20.2138 40.0118 18.4518 17.6547 TIMING: 48716500 CPU: 92989.1, 0.00931878/step Wall: 92989.1, 0.00931878/step, 3.3224 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48716500 1923.7659 10388.3107 6857.5999 94.5730 -81540.8322 874.0764 0.0000 0.0000 24282.7647 -37119.7416 308.5885 -61402.5064 -36938.8452 310.1900 -71.6560 -61.3134 350824.1657 6.7872 6.8142 PRESSURE: 48717000 262.972 -37.1991 136.842 -37.1991 -203.437 92.4693 136.842 92.4693 202.817 GPRESSURE: 48717000 156.429 24.4826 183.816 47.5097 1.47056 95.6562 159.775 137.158 238.55 PRESSAVG: 48717000 -11.9103 8.93371 15.6369 8.93371 26.8555 -24.3248 15.6369 -24.3248 -16.0931 GPRESSAVG: 48717000 -12.8855 9.60923 14.524 9.74794 25.8942 -25.5426 16.408 -22.9564 -17.0258 TIMING: 48717000 CPU: 92993.8, 0.00932384/step Wall: 92993.8, 0.00932384/step, 3.32291 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48717000 1907.8409 10527.2228 6903.7732 92.9331 -81517.7241 665.8454 0.0000 0.0000 24261.3883 -37158.7203 308.3169 -61420.1086 -36993.9464 309.8937 87.4508 132.1498 350815.0867 -0.3826 -1.3390 PRESSURE: 48717500 -94.5818 18.1092 326.896 18.1092 187.956 -42.9988 326.896 -42.9988 -280.065 GPRESSURE: 48717500 22.8294 93.3311 339.071 -126.22 216.818 40.4771 292.579 -72.3376 -350.284 PRESSAVG: 48717500 -29.2798 -5.29002 52.912 -5.29002 42.1129 -16.8147 52.912 -16.8147 1.71036 GPRESSAVG: 48717500 -29.864 -5.82978 53.7871 -6.30627 42.2017 -16.8695 53.9441 -16.6985 1.41578 TIMING: 48717500 CPU: 92998.5, 0.00933655/step Wall: 92998.5, 0.00933655/step, 3.32614 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48717500 1956.6343 10454.6210 6850.4924 92.2046 -81750.0766 653.3155 0.0000 0.0000 24569.2764 -37173.5324 312.2296 -61742.8088 -36996.7740 309.9969 -62.2305 -36.8789 349254.7939 4.8478 4.5845 LDB: ============= START OF LOAD BALANCING ============== 93002.8 LDB: ============== END OF LOAD BALANCING =============== 93002.8 LDB: =============== DONE WITH MIGRATION ================ 93002.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93003.1 LDB: Largest compute 3084 load 0.043464 is 13.2% of average load 0.329270 LDB: Average compute 0.011212 is 3.4% of average load 0.329270 LDB: TIME 93003.2 LOAD: AVG 0.32927 MAX 0.353053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93003.2 LOAD: AVG 0.32927 MAX 0.353053 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93003.2 LOAD: AVG 0.32927 MAX 0.347171 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93003.2 LDB: =============== DONE WITH MIGRATION ================ 93003.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48718000 -234.11 -290.594 219.085 -290.594 -367.071 -44.8632 219.085 -44.8632 -532.461 GPRESSURE: 48718000 -211.519 -408.837 184.894 -342.353 -424.891 -70.0712 356.658 136.892 -463.827 PRESSAVG: 48718000 -22.4364 -45.1845 78.9431 -45.1845 17.2347 3.8056 78.9431 3.8056 -2.88367 GPRESSAVG: 48718000 -20.7714 -45.8706 78.2745 -45.0669 17.4219 1.38093 78.2904 4.17033 -2.32872 TIMING: 48718000 CPU: 93003.1, 0.00930397/step Wall: 93003.1, 0.00930397/step, 3.31325 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48718000 1956.2065 10377.5337 6873.1586 77.3395 -81621.3921 564.9533 0.0000 0.0000 24500.3049 -37271.8955 311.3531 -61772.2004 -37088.0266 310.2224 -377.8807 -366.7457 349596.1790 -2.6951 -1.8928 PRESSURE: 48718500 -267.01 -120.081 270.169 -120.081 -181.433 425.724 270.169 425.724 -56.829 GPRESSURE: 48718500 -334.541 -104.199 268.925 -110.253 -87.0732 367.517 309.839 471.845 9.73275 PRESSAVG: 48718500 -18.793 -13.5893 62.4656 -13.5893 39.1349 49.1435 62.4656 49.1435 30.911 GPRESSAVG: 48718500 -17.7335 -12.6299 63.031 -13.2056 38.072 51.2411 63.5262 47.1088 32.3582 TIMING: 48718500 CPU: 93007.7, 0.00926224/step Wall: 93007.7, 0.00926224/step, 3.2971 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48718500 1918.2464 10441.7908 6878.1449 87.4413 -81410.0120 572.4130 0.0000 0.0000 24352.0240 -37159.9517 309.4687 -61511.9756 -36979.7221 310.7258 -168.4237 -137.2938 351697.0939 17.0843 17.5656 PRESSURE: 48719000 -431.205 -93.6988 -165.881 -93.6988 302.133 -251.151 -165.881 -251.151 88.4433 GPRESSURE: 48719000 -247.651 -193.425 -206.603 -155.264 289.061 -204.349 -37.4331 -229.311 66.2512 PRESSAVG: 48719000 -40.866 23.3665 55.4361 23.3665 18.5596 34.0516 55.4361 34.0516 -7.02078 GPRESSAVG: 48719000 -39.9385 22.2076 55.3635 23.6812 18.0935 34.6788 56.1957 33.4769 -7.27307 TIMING: 48719000 CPU: 93012.4, 0.00928215/step Wall: 93012.4, 0.00928216/step, 3.3029 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48719000 1920.9207 10436.2299 6860.3733 105.8929 -81825.9368 732.1633 0.0000 0.0000 24571.4377 -37198.9189 312.2570 -61770.3566 -37015.4503 311.1106 -13.5428 35.8872 349967.5247 -9.7757 -9.7060 LDB: ============= START OF LOAD BALANCING ============== 93017.6 LDB: ============== END OF LOAD BALANCING =============== 93017.6 LDB: =============== DONE WITH MIGRATION ================ 93017.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93018 LDB: Largest compute 3084 load 0.045544 is 13.8% of average load 0.330017 LDB: Average compute 0.011237 is 3.4% of average load 0.330017 LDB: TIME 93018 LOAD: AVG 0.330017 MAX 0.356702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93018 LOAD: AVG 0.330017 MAX 0.356702 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93018 LOAD: AVG 0.330017 MAX 0.347635 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93018 LDB: =============== DONE WITH MIGRATION ================ 93018 Info: useSync: 1 useProxySync: 0 PRESSURE: 48719500 426.887 -189.529 60.4753 -189.529 149.84 -145.461 60.4753 -145.461 519.87 GPRESSURE: 48719500 516.732 -67.7426 22.6296 -267.963 194.741 -142.139 149.469 -56.1879 448.144 PRESSAVG: 48719500 2.7731 -5.01258 11.4324 -5.01258 -8.2799 46.066 11.4324 46.066 -10.6074 GPRESSAVG: 48719500 2.82568 -4.55163 11.5538 -4.04709 -9.38938 44.5469 13.3185 49.5646 -9.73545 TIMING: 48719500 CPU: 93017, 0.00928219/step Wall: 93017, 0.00928219/step, 3.30162 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48719500 1909.7660 10494.3608 6890.4331 97.9765 -81863.6724 931.1228 0.0000 0.0000 24588.9674 -36951.0458 312.4798 -61540.0132 -36775.8007 310.0960 365.5322 386.5391 349845.6545 -5.3714 -5.4330 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 132.504 -535.14 -39.682 -535.14 -178.013 -121.708 -39.682 -121.708 148.894 GPRESSURE: 48720000 -63.3161 -589.188 45.6377 -278.76 100.237 -224.431 -89.9076 6.29453 127.754 PRESSAVG: 48720000 25.9061 -60.9678 10.7105 -60.9678 -1.08228 -56.4315 10.7105 -56.4315 -31.1957 GPRESSAVG: 48720000 23.8192 -59.493 10.9605 -62.0787 -0.0130504 -54.52 9.53571 -55.9774 -30.7235 TIMING: 48720000 CPU: 93021.7, 0.0093155/step Wall: 93021.7, 0.0093155/step, 3.31218 hours remaining, 3950.980469 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: 48720000 1908.4297 10478.0796 6948.7417 92.0370 -81936.6826 758.1243 0.0000 0.0000 24523.9092 -37227.3611 311.6530 -61751.2703 -37045.8593 309.6979 34.4616 54.8915 349277.5249 -2.1239 -2.3058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48720000 PRESSURE: 48720500 107.983 -73.4086 25.0281 -73.4086 -108.454 -79.0862 25.0281 -79.0862 8.51693 GPRESSURE: 48720500 145.657 -75.4151 -26.2923 -28.0719 -134.57 146.341 36.5325 -208.084 10.1471 PRESSAVG: 48720500 -96.627 -62.5608 77.6448 -62.5608 20.5183 -16.3531 77.6448 -16.3531 -40.2606 GPRESSAVG: 48720500 -95.7127 -65.2316 77.9152 -61.2531 19.3424 -15.5403 77.1957 -16.039 -39.2638 TIMING: 48720500 CPU: 93026.3, 0.00930898/step Wall: 93026.3, 0.00930898/step, 3.30857 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48720500 1929.1008 10399.0017 6934.6176 91.5622 -81483.8655 638.7276 0.0000 0.0000 24455.9377 -37034.9178 310.7892 -61490.8555 -36856.4731 310.2017 2.6820 7.0780 350622.3438 -38.7898 -38.5447 LDB: ============= START OF LOAD BALANCING ============== 93032.5 LDB: ============== END OF LOAD BALANCING =============== 93032.5 LDB: =============== DONE WITH MIGRATION ================ 93032.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93032.9 LDB: Largest compute 3084 load 0.044963 is 13.6% of average load 0.330084 LDB: Average compute 0.011220 is 3.4% of average load 0.330084 LDB: TIME 93032.9 LOAD: AVG 0.330084 MAX 0.364023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93032.9 LOAD: AVG 0.330084 MAX 0.364023 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93032.9 LOAD: AVG 0.330084 MAX 0.347924 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93032.9 LDB: =============== DONE WITH MIGRATION ================ 93032.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48721000 184.385 447.584 26.3819 447.584 -43.642 -242.931 26.3819 -242.931 80.1631 GPRESSURE: 48721000 232.55 292.025 -30.9128 273.823 43.5959 -243.562 241.068 -224.677 62.2157 PRESSAVG: 48721000 14.9408 -33.6569 58.0658 -33.6569 -47.3046 -30.4515 58.0658 -30.4515 13.5049 GPRESSAVG: 48721000 16.8258 -33.4887 57.5263 -34.4594 -45.0627 -31.5749 56.8545 -29.0061 13.1591 TIMING: 48721000 CPU: 93031, 0.00931367/step Wall: 93031, 0.00931367/step, 3.30894 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48721000 1916.0203 10415.3661 6875.6616 78.9929 -81402.1267 708.7595 0.0000 0.0000 24260.2900 -37147.0365 308.3029 -61407.3264 -36973.1402 309.4689 73.6352 112.7871 348801.4944 -6.2863 -5.0260 PRESSURE: 48721500 -497.855 -58.8304 -371.458 -58.8304 -275.059 210.31 -371.458 210.31 -172.924 GPRESSURE: 48721500 -506.186 -10.2335 -389.267 -194.479 -266.805 234.036 -25.8313 163.243 -117.025 PRESSAVG: 48721500 -33.3149 14.8568 86.8169 14.8568 106.187 9.68561 86.8169 9.68561 25.3824 GPRESSAVG: 48721500 -33.7094 17.1329 87.9746 14.9772 107.413 8.8811 87.6603 9.21569 25.4994 TIMING: 48721500 CPU: 93035.6, 0.0093029/step Wall: 93035.6, 0.0093029/step, 3.30382 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48721500 1989.8616 10395.0766 6909.4593 89.1174 -81333.9704 450.7730 0.0000 0.0000 24306.9165 -37192.7660 308.8955 -61499.6825 -37028.9558 310.3208 -315.2796 -296.6718 351177.0461 32.7514 33.0676 PRESSURE: 48722000 -145.054 347.687 24.6363 347.687 -5.08557 -209.901 24.6363 -209.901 -289.822 GPRESSURE: 48722000 -135.341 302.269 -22.8107 347.408 15.6818 -104.569 271.38 -149.776 -342.187 PRESSAVG: 48722000 -125.279 -6.14895 14.5964 -6.14895 118.326 -17.523 14.5964 -17.523 1.74342 GPRESSAVG: 48722000 -124.991 -8.02977 12.8065 -5.0313 120.379 -16.9162 14.8267 -18.0311 0.427639 TIMING: 48722000 CPU: 93040.3, 0.00925169/step Wall: 93040.3, 0.00925169/step, 3.28435 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48722000 1953.5526 10406.3175 6945.6745 106.2802 -81477.4581 614.7716 0.0000 0.0000 24310.0579 -37140.8038 308.9354 -61450.8617 -36967.7522 310.6690 -146.6537 -153.9488 350941.4651 -1.7366 -1.3948 PRESSURE: 48722500 248.938 52.952 83.9657 52.952 -307.071 -354.129 83.9657 -354.129 -3.64908 GPRESSURE: 48722500 249.045 146.403 99.1438 27.3614 -279.647 -174.036 -22.0656 -307.179 -60.2835 PRESSAVG: 48722500 12.6484 -45.695 41.7119 -45.695 -24.4092 7.35879 41.7119 7.35879 -30.1121 GPRESSAVG: 48722500 12.8324 -45.5417 41.6201 -45.0594 -26.5276 6.75522 40.7436 8.48245 -29.4422 TIMING: 48722500 CPU: 93044.9, 0.00927492/step Wall: 93044.9, 0.00927492/step, 3.29131 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48722500 1899.8687 10619.5439 6863.8786 81.4845 -81599.6844 738.7152 0.0000 0.0000 24317.2180 -37078.9757 309.0264 -61396.1937 -36897.4149 309.0353 -20.5941 -30.2953 350919.7772 -13.9576 -14.3791 LDB: ============= START OF LOAD BALANCING ============== 93047.4 LDB: ============== END OF LOAD BALANCING =============== 93047.4 LDB: =============== DONE WITH MIGRATION ================ 93047.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93047.7 LDB: Largest compute 3084 load 0.044349 is 13.5% of average load 0.329270 LDB: Average compute 0.011217 is 3.4% of average load 0.329270 LDB: TIME 93047.7 LOAD: AVG 0.32927 MAX 0.349734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93047.7 LOAD: AVG 0.32927 MAX 0.349734 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93047.7 LOAD: AVG 0.32927 MAX 0.347156 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93047.7 LDB: =============== DONE WITH MIGRATION ================ 93047.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48723000 137.818 -340.393 -130.167 -340.393 458.893 -4.99794 -130.167 -4.99794 -6.3383 GPRESSURE: 48723000 52.061 -356.364 -54.9117 -260.086 537.81 64.8693 -115.524 -2.15755 -24.5519 PRESSAVG: 48723000 -58.6807 -66.8743 27.2826 -66.8743 23.0827 53.0769 27.2826 53.0769 -0.64166 GPRESSAVG: 48723000 -59.7756 -67.4149 25.6945 -64.3175 24.1337 54.4817 28.3275 53.3937 -1.47839 TIMING: 48723000 CPU: 93049.6, 0.00933094/step Wall: 93049.6, 0.00933093/step, 3.30989 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48723000 1909.7944 10361.8136 6866.9997 91.2441 -81897.2528 788.8914 0.0000 0.0000 24422.1871 -37456.3225 310.3603 -61878.5096 -37266.0355 309.3641 196.7911 188.4397 349849.7547 -12.0799 -12.3734 PRESSURE: 48723500 91.2848 -146.572 126.209 -146.572 -251.185 11.4501 126.209 11.4501 230.035 GPRESSURE: 48723500 127.368 2.19173 188.977 -172.55 -178.293 104.725 -12.1822 40.1134 186.186 PRESSAVG: 48723500 -12.8709 -113.872 22.7901 -113.872 30.6787 46.8102 22.7901 46.8102 5.09975 GPRESSAVG: 48723500 -11.8063 -113.999 24.9548 -115.696 30.1476 46.2724 21.3104 46.7387 6.16562 TIMING: 48723500 CPU: 93054.3, 0.00940379/step Wall: 93054.3, 0.0094038/step, 3.33443 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48723500 1903.8272 10350.7953 6889.0879 75.4203 -81638.0284 706.5480 0.0000 0.0000 24441.0815 -37271.2683 310.6004 -61712.3498 -37089.4876 308.5775 23.3784 45.0870 349228.0955 7.6359 8.1690 PRESSURE: 48724000 -2.83106 314.618 59.3572 314.618 167.765 -21.9322 59.3572 -21.9322 7.55094 GPRESSURE: 48724000 -59.7647 292.886 12.3922 227.507 190.712 -172.239 146.36 245.414 86.2123 PRESSAVG: 48724000 21.9075 -57.9986 31.3338 -57.9986 1.95965 -12.338 31.3338 -12.338 3.90664 GPRESSAVG: 48724000 21.5791 -58.3233 32.9829 -57.0942 3.92816 -11.3418 29.9883 -10.7049 4.59623 TIMING: 48724000 CPU: 93058.9, 0.0092408/step Wall: 93058.9, 0.0092408/step, 3.27535 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48724000 1875.4688 10450.9895 6910.2043 84.5951 -81413.4208 641.8397 0.0000 0.0000 24352.8237 -37097.4996 309.4789 -61450.3234 -36918.9547 308.9275 57.4948 72.3866 349985.5485 9.2579 10.0345 LDB: ============= START OF LOAD BALANCING ============== 93062.3 LDB: ============== END OF LOAD BALANCING =============== 93062.3 LDB: =============== DONE WITH MIGRATION ================ 93062.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93062.6 LDB: Largest compute 3084 load 0.047072 is 14.3% of average load 0.329438 LDB: Average compute 0.011229 is 3.4% of average load 0.329438 LDB: TIME 93062.7 LOAD: AVG 0.329438 MAX 0.354874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93062.7 LOAD: AVG 0.329438 MAX 0.354874 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93062.7 LOAD: AVG 0.329438 MAX 0.347259 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93062.7 LDB: =============== DONE WITH MIGRATION ================ 93062.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48724500 162.051 12.5669 -142.594 12.5669 -17.5975 96.1267 -142.594 96.1267 77.6182 GPRESSURE: 48724500 94.4475 -83.8239 -86.463 22.0351 78.6079 -84.2628 -127.851 156.497 72.8341 PRESSAVG: 48724500 9.37785 -15.1225 -27.6818 -15.1225 -10.4942 -0.465416 -27.6818 -0.465416 20.442 GPRESSAVG: 48724500 11.5095 -12.7872 -29.1118 -17.1589 -11.1871 -0.596899 -25.4617 0.138637 19.6714 TIMING: 48724500 CPU: 93063.6, 0.00932264/step Wall: 93063.6, 0.00932264/step, 3.30306 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48724500 1969.5368 10257.2683 6898.4432 91.6016 -81016.7128 567.2647 0.0000 0.0000 24325.0477 -36907.5505 309.1259 -61232.5982 -36736.1716 309.9678 74.0238 81.9631 350974.8135 6.4419 6.6646 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 -373.74 -252.601 94.1549 -252.601 273.291 24.7199 94.1549 24.7199 754.938 GPRESSURE: 48725000 -115.32 -221.83 97.9956 -226.92 76.6036 -46.5546 -14.9288 17.6464 693.924 PRESSAVG: 48725000 28.1484 -67.884 23.4326 -67.884 20.6761 38.0687 23.4326 38.0687 5.42859 GPRESSAVG: 48725000 28.3581 -65.48 22.7114 -66.5056 21.3476 40.0828 23.0582 36.8742 4.18185 TIMING: 48725000 CPU: 93068.2, 0.00926712/step Wall: 93068.2, 0.00926712/step, 3.2821 hours remaining, 3950.980469 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: 48725000 1860.0249 10430.8390 6883.6267 75.9367 -81544.8917 704.8443 0.0000 0.0000 24531.4087 -37058.2113 311.7483 -61589.6200 -36871.0144 310.9503 218.1630 218.4026 349138.5318 18.0844 17.9625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48725000 PRESSURE: 48725500 -170.934 -89.4243 -55.9849 -89.4243 -54.9569 -147.521 -55.9849 -147.521 -498.532 GPRESSURE: 48725500 -242.232 -100.808 -38.134 8.07521 39.1288 -52.7409 -188.968 -185.527 -466.704 PRESSAVG: 48725500 -64.6116 -98.2238 42.8515 -98.2238 49.1426 -3.1112 42.8515 -3.1112 -15.4906 GPRESSAVG: 48725500 -63.7443 -99.2435 40.9831 -100.178 49.8539 -4.79877 39.9061 -1.9234 -16.1944 TIMING: 48725500 CPU: 93072.8, 0.00924067/step Wall: 93072.8, 0.00924067/step, 3.27145 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48725500 1910.4243 10581.9106 6962.4974 91.8670 -81425.5043 392.0932 0.0000 0.0000 24361.6483 -37125.0636 309.5910 -61486.7119 -36952.6613 310.0243 -241.4741 -223.2689 350342.0367 -10.3199 -10.0283 LDB: ============= START OF LOAD BALANCING ============== 93077.1 LDB: ============== END OF LOAD BALANCING =============== 93077.1 LDB: =============== DONE WITH MIGRATION ================ 93077.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93077.5 LDB: Largest compute 3084 load 0.045061 is 13.7% of average load 0.329211 LDB: Average compute 0.011223 is 3.4% of average load 0.329211 LDB: TIME 93077.5 LOAD: AVG 0.329211 MAX 0.354533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93077.5 LOAD: AVG 0.329211 MAX 0.354533 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93077.5 LOAD: AVG 0.329211 MAX 0.346955 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93077.5 LDB: =============== DONE WITH MIGRATION ================ 93077.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48726000 -380.556 -43.6558 -142.972 -43.6558 249.107 69.3096 -142.972 69.3096 261.03 GPRESSURE: 48726000 -243.582 -143.386 23.1243 123.251 223.831 71.1344 -106.073 -10.9638 230.56 PRESSAVG: 48726000 -38.1375 -45.9425 40.9658 -45.9425 18.8711 21.8977 40.9658 21.8977 15.4717 GPRESSAVG: 48726000 -38.2841 -43.604 39.5846 -45.8114 19.3459 23.748 41.534 20.3481 15.4827 TIMING: 48726000 CPU: 93077.4, 0.00927639/step Wall: 93077.4, 0.00927639/step, 3.28281 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48726000 1887.2091 10479.4703 6881.9587 103.1971 -81236.0740 650.7021 0.0000 0.0000 24207.5496 -37025.9872 307.6327 -61233.5368 -36851.9494 309.4546 43.1934 70.2694 349741.1908 -1.2649 -1.1518 PRESSURE: 48726500 -164.283 146.957 -30.4522 146.957 -347.01 -114.325 -30.4522 -114.325 -415.519 GPRESSURE: 48726500 -40.5511 147.015 21.8431 173.711 -411.783 -192.531 14.4458 -235.268 -444.362 PRESSAVG: 48726500 -9.94052 -6.55211 -6.97632 -6.55211 31.1252 26.8364 -6.97632 26.8364 15.3899 GPRESSAVG: 48726500 -9.33825 -8.07517 -7.17365 -6.54232 30.3517 27.3313 -7.83062 26.6802 16.144 TIMING: 48726500 CPU: 93082.1, 0.00922123/step Wall: 93082.1, 0.00922123/step, 3.26201 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48726500 1939.2628 10350.2743 6923.5622 78.0232 -81250.8709 544.0326 0.0000 0.0000 24420.1105 -36995.6053 310.3339 -61415.7159 -36814.0167 310.1644 -308.9372 -298.8986 350223.0623 12.1915 12.3858 PRESSURE: 48727000 -60.9909 18.8298 53.7156 18.8298 285.579 317.833 53.7156 317.833 273.009 GPRESSURE: 48727000 204.497 75.1237 -136.76 -50.134 115.76 324.263 77.0221 306.289 224.295 PRESSAVG: 48727000 52.9089 -56.0134 -6.68584 -56.0134 6.46099 38.5585 -6.68584 38.5585 35.0937 GPRESSAVG: 48727000 51.9181 -56.7447 -8.13502 -55.8034 5.90191 38.0606 -5.60996 38.7696 34.7571 TIMING: 48727000 CPU: 93086.7, 0.00922739/step Wall: 93086.7, 0.00922739/step, 3.26291 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48727000 1903.8598 10434.8098 6865.2954 81.1066 -81394.4696 696.4163 0.0000 0.0000 24407.3440 -37005.6379 310.1717 -61412.9819 -36822.0193 309.6008 165.8658 181.5175 349768.2510 31.4879 30.8590 LDB: ============= START OF LOAD BALANCING ============== 93091.9 LDB: ============== END OF LOAD BALANCING =============== 93091.9 LDB: =============== DONE WITH MIGRATION ================ 93091.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93092.3 LDB: Largest compute 798 load 0.042841 is 13.0% of average load 0.329220 LDB: Average compute 0.011229 is 3.4% of average load 0.329220 LDB: TIME 93092.3 LOAD: AVG 0.32922 MAX 0.366572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93092.3 LOAD: AVG 0.32922 MAX 0.366572 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93092.3 LOAD: AVG 0.32922 MAX 0.346036 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93092.3 LDB: =============== DONE WITH MIGRATION ================ 93092.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48727500 -193.919 -50.1562 213.778 -50.1562 -456.551 168.28 213.778 168.28 -700.839 GPRESSURE: 48727500 -198.62 -83.696 113.529 -81.6277 -424.53 214.53 208.096 27.1179 -654.764 PRESSAVG: 48727500 67.8258 -51.1545 24.6358 -51.1545 -59.0578 114.669 24.6358 114.669 3.69462 GPRESSAVG: 48727500 67.4702 -53.2979 24.4222 -49.6349 -60.3201 114.714 25.7397 115.878 2.32486 TIMING: 48727500 CPU: 93091.3, 0.00928322/step Wall: 93091.3, 0.00928322/step, 3.28136 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48727500 1922.5555 10396.3797 6938.5012 83.3680 -81450.2649 599.6251 0.0000 0.0000 24262.1673 -37247.6681 308.3268 -61509.8354 -37068.4906 309.2641 -450.4363 -425.9713 350446.8073 4.1542 3.1583 PRESSURE: 48728000 -45.3534 -161.149 61.864 -161.149 -357.349 -29.0115 61.864 -29.0115 -103.492 GPRESSURE: 48728000 7.37934 -230.127 -14.6457 -109.344 -317.944 -12.8543 -63.4733 -76.7623 -163.175 PRESSAVG: 48728000 -1.4114 -9.17098 27.6232 -9.17098 -47.3981 60.8148 27.6232 60.8148 12.4517 GPRESSAVG: 48728000 0.596656 -10.5963 26.957 -8.44885 -45.9221 62.1061 26.0388 60.8385 13.144 TIMING: 48728000 CPU: 93095.9, 0.00920861/step Wall: 93095.9, 0.00920861/step, 3.25371 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48728000 1983.3830 10446.0247 6849.4248 99.0307 -81705.5567 850.7313 0.0000 0.0000 24571.1695 -36905.7927 312.2536 -61476.9622 -36732.0943 309.7779 -168.7314 -157.9134 351393.7973 -12.1193 -10.7271 PRESSURE: 48728500 -544.081 -289.989 -304.184 -289.989 253.572 -94.5174 -304.184 -94.5174 -64.7275 GPRESSURE: 48728500 -355.424 -46.2904 -198.85 -218.164 74.2567 86.699 -33.3207 -148.482 2.47042 PRESSAVG: 48728500 5.58256 -41.5199 15.7479 -41.5199 18.2681 9.18487 15.7479 9.18487 20.9437 GPRESSAVG: 48728500 5.41602 -39.9971 14.9404 -44.0684 16.8344 9.2309 15.643 10.5745 21.964 TIMING: 48728500 CPU: 93100.5, 0.00923403/step Wall: 93100.5, 0.00923403/step, 3.26141 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48728500 1929.5125 10666.4160 6837.7054 80.4403 -81175.0272 507.1138 0.0000 0.0000 24432.5090 -36721.3302 310.4915 -61153.8392 -36545.2822 312.8952 -118.4122 -92.8991 349135.2226 14.9315 14.7381 LDB: ============= START OF LOAD BALANCING ============== 93106.7 LDB: ============== END OF LOAD BALANCING =============== 93106.7 LDB: =============== DONE WITH MIGRATION ================ 93106.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93107.1 LDB: Largest compute 666 load 0.044327 is 13.4% of average load 0.329781 LDB: Average compute 0.011219 is 3.4% of average load 0.329781 LDB: TIME 93107.1 LOAD: AVG 0.329781 MAX 0.358632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93107.1 LOAD: AVG 0.329781 MAX 0.358632 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93107.1 LOAD: AVG 0.329781 MAX 0.347606 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93107.1 LDB: =============== DONE WITH MIGRATION ================ 93107.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48729000 -367.064 -133.019 216.562 -133.019 -98.1324 73.9334 216.562 73.9334 5.43361 GPRESSURE: 48729000 -287.678 -202.216 168.876 -72.8112 -169.063 82.6957 171.894 142.551 53.6581 PRESSAVG: 48729000 13.8384 -47.4784 20.9446 -47.4784 29.1752 0.0291228 20.9446 0.0291228 15.1857 GPRESSAVG: 48729000 12.4022 -48.0719 21.7354 -48.2635 29.9387 -0.532374 20.2489 0.946042 14.4084 TIMING: 48729000 CPU: 93105.2, 0.00930627/step Wall: 93105.2, 0.00930627/step, 3.28563 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48729000 1900.5299 10478.0234 6934.4177 93.2948 -81519.5929 673.6149 0.0000 0.0000 24356.6084 -37083.1038 309.5269 -61439.7122 -36908.5887 311.1600 -153.2544 -134.3610 350218.0494 19.3998 18.9164 PRESSURE: 48729500 -277.446 106.785 46.2985 106.785 -45.8327 -276.649 46.2985 -276.649 -902.085 GPRESSURE: 48729500 -276.271 144.091 147.875 92.0241 -66.9189 -281.542 -34.0101 -226.26 -840.095 PRESSAVG: 48729500 -35.017 -59.9051 -28.916 -59.9051 -4.0967 -13.5509 -28.916 -13.5509 -32.5544 GPRESSAVG: 48729500 -35.8648 -57.9717 -28.9091 -60.4794 -3.62213 -13.5178 -30.3465 -14.4572 -32.3905 TIMING: 48729500 CPU: 93109.8, 0.00923679/step Wall: 93109.8, 0.00923679/step, 3.25982 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48729500 1935.8681 10466.7997 6862.0755 93.1612 -81352.5004 465.9170 0.0000 0.0000 24331.5227 -37197.1563 309.2082 -61528.6790 -37031.5123 309.3894 -408.4544 -394.4282 351369.5651 -23.8894 -23.9591 PRESSURE: 48730000 53.4327 328.043 167.592 328.043 467.244 -233.687 167.592 -233.687 451.973 GPRESSURE: 48730000 79.739 240.051 248.321 350.847 564.493 -188.454 218.844 -364.053 364.715 PRESSAVG: 48730000 -38.4597 -21.6076 27.7401 -21.6076 -2.66626 20.4838 27.7401 20.4838 -6.68794 GPRESSAVG: 48730000 -39.228 -22.5226 28.0773 -22.3004 -1.61442 21.5427 27.1528 18.4143 -7.58876 TIMING: 48730000 CPU: 93114.4, 0.00923904/step Wall: 93114.4, 0.00923904/step, 3.25933 hours remaining, 3950.980469 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: 48730000 1913.0049 10400.0524 6922.3862 100.5681 -81757.4214 793.8785 0.0000 0.0000 24412.6030 -37214.9284 310.2385 -61627.5314 -37037.8832 309.8384 324.2167 336.3158 349691.1433 -15.9380 -16.1437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48730000 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: 48730500 477.554 57.6579 105.964 57.6579 3.62143 -394.649 105.964 -394.649 110.891 GPRESSURE: 48730500 385.892 5.52055 59.2069 -100.995 109.405 -305.094 44.6262 -245.347 197.567 PRESSAVG: 48730500 -43.3126 -14.6858 -41.5872 -14.6858 33.3171 -41.1136 -41.5872 -41.1136 10.7369 GPRESSAVG: 48730500 -44.2836 -14.8664 -43.4734 -13.8578 32.1732 -40.25 -41.7331 -42.4203 10.3141 TIMING: 48730500 CPU: 93119.1, 0.00927796/step Wall: 93119.1, 0.00927796/step, 3.27177 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48730500 1871.4190 10368.6986 6873.0346 101.3445 -81639.9128 718.2241 0.0000 0.0000 24494.8464 -37212.3456 311.2837 -61707.1920 -37028.5832 309.8239 197.3555 230.9551 348945.5573 0.2472 -0.5988 LDB: ============= START OF LOAD BALANCING ============== 93121.5 LDB: ============== END OF LOAD BALANCING =============== 93121.5 LDB: =============== DONE WITH MIGRATION ================ 93121.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93121.9 LDB: Largest compute 798 load 0.044555 is 13.5% of average load 0.329473 LDB: Average compute 0.011255 is 3.4% of average load 0.329473 LDB: TIME 93121.9 LOAD: AVG 0.329473 MAX 0.348818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93121.9 LOAD: AVG 0.329473 MAX 0.348818 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93121.9 LOAD: AVG 0.329473 MAX 0.346855 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93121.9 LDB: =============== DONE WITH MIGRATION ================ 93121.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48731000 62.6587 158.006 10.2276 158.006 -268.074 -89.6712 10.2276 -89.6712 279.708 GPRESSURE: 48731000 65.09 167.55 4.37409 315.14 -103.334 123.427 -6.74099 4.38833 240.621 PRESSAVG: 48731000 -46.1574 -53.6414 26.6054 -53.6414 34.8121 -57.9511 26.6054 -57.9511 -12.9524 GPRESSAVG: 48731000 -44.6785 -52.2785 29.0971 -54.9018 35.9989 -58.3416 24.6354 -58.7842 -15.6504 TIMING: 48731000 CPU: 93123.7, 0.00926718/step Wall: 93123.7, 0.00926718/step, 3.26668 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48731000 1862.6269 10400.3697 6926.0324 92.3629 -81518.4632 453.3732 0.0000 0.0000 24786.6651 -36997.0331 314.9922 -61783.6982 -36811.8691 310.1799 24.7642 67.4590 350053.4772 -8.0993 -8.1100 PRESSURE: 48731500 -352.003 -369.419 23.9213 -369.419 -709.182 -290.844 23.9213 -290.844 -37.0101 GPRESSURE: 48731500 -282.758 -499.026 63.3558 -395.523 -710.905 -465.855 -240.039 -200.408 -69.4517 PRESSAVG: 48731500 -2.50438 -56.4367 116.338 -56.4367 12.3302 -19.1133 116.338 -19.1133 38.6552 GPRESSAVG: 48731500 -3.8277 -57.3147 113.958 -55.2394 13.3707 -20.1541 117.819 -21.4937 38.4211 TIMING: 48731500 CPU: 93128.3, 0.0092154/step Wall: 93128.3, 0.0092154/step, 3.24715 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48731500 1953.1957 10463.9920 6928.7544 96.2461 -81668.6767 812.6303 0.0000 0.0000 24383.3303 -37030.5278 309.8665 -61413.8581 -36846.5388 310.8270 -366.0653 -354.3715 352483.9820 16.1604 15.9880 PRESSURE: 48732000 -34.7772 -10.1387 86.6448 -10.1387 427.7 260.431 86.6448 260.431 130.061 GPRESSURE: 48732000 -77.4292 144.02 152.422 -2.22069 496.439 206.483 63.3807 254.322 110.108 PRESSAVG: 48732000 -45.4312 -55.6522 58.3041 -55.6522 -1.52017 35.1439 58.3041 35.1439 -12.452 GPRESSAVG: 48732000 -46.3926 -55.5424 59.1675 -54.1008 -0.78488 35.0964 58.7504 34.7317 -12.6473 TIMING: 48732000 CPU: 93132.9, 0.00920684/step Wall: 93132.9, 0.00920684/step, 3.24286 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48732000 1948.8335 10456.3593 6940.1504 83.6149 -81748.7053 896.6640 0.0000 0.0000 24392.7614 -37030.3218 309.9864 -61423.0833 -36851.6760 310.8052 174.3278 176.3727 352004.9482 -19.8011 -19.9416 LDB: ============= START OF LOAD BALANCING ============== 93136.3 LDB: ============== END OF LOAD BALANCING =============== 93136.3 LDB: =============== DONE WITH MIGRATION ================ 93136.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93136.7 LDB: Largest compute 3084 load 0.046770 is 14.3% of average load 0.328057 LDB: Average compute 0.011171 is 3.4% of average load 0.328057 LDB: TIME 93136.7 LOAD: AVG 0.328057 MAX 0.348526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93136.7 LOAD: AVG 0.328057 MAX 0.348526 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93136.7 LOAD: AVG 0.328057 MAX 0.34559 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93136.7 LDB: =============== DONE WITH MIGRATION ================ 93136.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48732500 398.921 34.8355 107.573 34.8355 461.613 84.7943 107.573 84.7943 -60.7893 GPRESSURE: 48732500 422.789 -47.8326 -79.5947 279.268 586.199 106.389 143.526 -40.4933 -46.1025 PRESSAVG: 48732500 -50.1964 -81.108 29.3412 -81.108 19.5498 50.0679 29.3412 50.0679 -6.94094 GPRESSAVG: 48732500 -49.2948 -82.0044 28.5946 -82.1444 19.4056 51.8225 27.8054 48.8107 -6.78704 TIMING: 48732500 CPU: 93137.5, 0.00923398/step Wall: 93137.5, 0.00923398/step, 3.25113 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48732500 1895.1896 10472.1834 6880.6153 104.1772 -81973.7521 902.1328 0.0000 0.0000 24228.4951 -37490.9588 307.8989 -61719.4538 -37302.3574 309.2733 266.5816 320.9617 349746.4914 -12.5292 -12.2254 PRESSURE: 48733000 -135.446 118.991 -153.224 118.991 -168.777 271.147 -153.224 271.147 238.548 GPRESSURE: 48733000 -125.11 148.72 -127.742 131.377 -168.43 317.426 -264.104 251.755 334.944 PRESSAVG: 48733000 -54.7389 -51.8705 -4.75027 -51.8705 23.4515 4.80886 -4.75027 4.80886 -9.76927 GPRESSAVG: 48733000 -52.9985 -52.3581 -5.33486 -54.0783 21.9205 3.69878 -2.6276 4.23532 -10.3201 TIMING: 48733000 CPU: 93142.1, 0.00925016/step Wall: 93142.1, 0.00925017/step, 3.25554 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48733000 1935.8524 10297.9263 6922.7430 84.7054 -81592.3388 649.3790 0.0000 0.0000 24333.3955 -37368.3372 309.2320 -61701.7327 -37192.1838 308.9698 -21.8916 13.8013 351028.7673 -13.6855 -13.7993 PRESSURE: 48733500 -185.463 -67.0094 -62.3707 -67.0094 -583.569 -278.144 -62.3707 -278.144 295.811 GPRESSURE: 48733500 -278.703 -24.6475 14.818 72.6178 -381.617 -391.098 -19.0357 -61.4271 241.467 PRESSAVG: 48733500 6.54822 -50.1964 6.09716 -50.1964 49.3018 -14.0912 6.09716 -14.0912 -5.03355 GPRESSAVG: 48733500 6.34011 -50.6507 7.66475 -49.9885 48.6904 -13.6943 5.44506 -16.4219 -5.50238 TIMING: 48733500 CPU: 93146.8, 0.00934251/step Wall: 93146.8, 0.00934251/step, 3.28675 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48733500 1921.6480 10466.0341 6906.9332 91.8126 -81533.2309 750.8332 0.0000 0.0000 24410.2665 -36985.7033 310.2088 -61395.9698 -36806.5809 309.5900 -157.7402 -139.6178 351313.0035 16.9388 16.5094 LDB: ============= START OF LOAD BALANCING ============== 93151.1 LDB: ============== END OF LOAD BALANCING =============== 93151.1 LDB: =============== DONE WITH MIGRATION ================ 93151.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93151.5 LDB: Largest compute 3084 load 0.043507 is 13.2% of average load 0.329212 LDB: Average compute 0.011230 is 3.4% of average load 0.329212 LDB: TIME 93151.5 LOAD: AVG 0.329212 MAX 0.354951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93151.5 LOAD: AVG 0.329212 MAX 0.354951 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93151.5 LOAD: AVG 0.329212 MAX 0.346868 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93151.5 LDB: =============== DONE WITH MIGRATION ================ 93151.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48734000 -1091.1 -13.7007 -37.7258 -13.7007 -123.845 347.685 -37.7258 347.685 -441.762 GPRESSURE: 48734000 -928.819 63.3101 29.7831 -55.6446 -316.278 209.83 15.0851 253.801 -317.711 PRESSAVG: 48734000 22.9441 -13.8894 60.0503 -13.8894 68.1548 -37.9502 60.0503 -37.9502 -9.52183 GPRESSAVG: 48734000 23.3888 -13.6256 59.7053 -13.542 66.2361 -39.3467 60.3745 -39.6474 -9.51879 TIMING: 48734000 CPU: 93151.5, 0.00930621/step Wall: 93151.5, 0.00930621/step, 3.27268 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48734000 1980.9230 10523.8921 6898.3620 96.9363 -81531.4140 708.6360 0.0000 0.0000 24331.7358 -36990.9288 309.2109 -61322.6646 -36818.3580 310.9224 -552.2352 -520.9361 349906.2531 27.1924 26.7020 PRESSURE: 48734500 -0.810848 5.39739 0.695883 5.39739 207.485 40.2108 0.695883 40.2108 -222.239 GPRESSURE: 48734500 207.078 45.3642 -231.39 220.538 109.703 24.4156 -3.66933 81.0797 -230.385 PRESSAVG: 48734500 -42.7318 -44.8197 18.2114 -44.8197 -17.4287 -37.5979 18.2114 -37.5979 -1.02086 GPRESSAVG: 48734500 -41.6146 -45.4262 17.6843 -41.8857 -17.3422 -37.6485 18.8619 -35.4066 -0.988287 TIMING: 48734500 CPU: 93156.1, 0.00924747/step Wall: 93156.1, 0.00924747/step, 3.25074 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48734500 1860.6033 10459.9216 6897.9234 82.4514 -81620.6284 600.1405 0.0000 0.0000 24568.5341 -37151.0542 312.2201 -61719.5883 -36971.3461 310.4443 -5.1882 28.7984 349146.5814 -20.3938 -19.9817 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 -497.21 -245.587 -743.276 -245.587 -552.094 47.0725 -743.276 47.0725 17.7192 GPRESSURE: 48735000 -467.904 -384.547 -658.104 -250.539 -427.758 -47.097 -607.714 194.387 -62.9895 PRESSAVG: 48735000 12.4515 -28.6373 37.8998 -28.6373 12.9923 -19.3532 37.8998 -19.3532 8.70264 GPRESSAVG: 48735000 11.4038 -29.963 39.6437 -28.1456 14.9141 -19.1451 37.7995 -17.4735 7.9628 TIMING: 48735000 CPU: 93160.7, 0.00925745/step Wall: 93160.7, 0.00925745/step, 3.25296 hours remaining, 3950.980469 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: 48735000 1918.5379 10446.3670 6900.1119 95.6402 -81504.4162 497.9206 0.0000 0.0000 24455.7372 -37190.1014 310.7867 -61645.8386 -36997.0978 310.2965 -343.8616 -319.5506 350398.8795 11.3821 11.4269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48735000 LDB: ============= START OF LOAD BALANCING ============== 93166 LDB: ============== END OF LOAD BALANCING =============== 93166 LDB: =============== DONE WITH MIGRATION ================ 93166 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93166.3 LDB: Largest compute 458 load 0.042733 is 13.0% of average load 0.328820 LDB: Average compute 0.011223 is 3.4% of average load 0.328820 LDB: TIME 93166.3 LOAD: AVG 0.32882 MAX 0.358662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93166.3 LOAD: AVG 0.32882 MAX 0.358662 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93166.3 LOAD: AVG 0.32882 MAX 0.346386 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93166.3 LDB: =============== DONE WITH MIGRATION ================ 93166.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48735500 -311.755 17.0591 -181.411 17.0591 -475.263 92.2395 -181.411 92.2395 -143.233 GPRESSURE: 48735500 -242.691 -62.5315 -195.751 129.405 -496.393 88.1386 -204.278 129.01 -73.5 PRESSAVG: 48735500 -34.1307 22.4353 25.2178 22.4353 -41.3628 -14.9013 25.2178 -14.9013 -12.8217 GPRESSAVG: 48735500 -33.45 18.4386 27.3413 23.8989 -40.661 -14.4626 26.613 -15.2333 -13.9054 TIMING: 48735500 CPU: 93165.3, 0.00923021/step Wall: 93165.3, 0.00923021/step, 3.24211 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48735500 1949.5726 10324.8705 6887.9086 90.1485 -81599.7456 533.9011 0.0000 0.0000 24393.1741 -37420.1701 309.9916 -61813.3442 -37246.7547 308.9148 -310.0834 -270.8611 351254.7653 -29.4384 -29.3388 PRESSURE: 48736000 -209.779 53.4869 587.972 53.4869 -272.314 423.499 587.972 423.499 408.719 GPRESSURE: 48736000 -295.286 250.295 597.117 -33.4203 -202.056 407.753 478.455 350.405 442.865 PRESSAVG: 48736000 0.83956 -13.186 27.9324 -13.186 36.4503 19.5823 27.9324 19.5823 3.89553 GPRESSAVG: 48736000 1.04472 -12.3658 27.2033 -14.1616 37.4256 17.63 27.9206 20.9676 4.11204 TIMING: 48736000 CPU: 93169.9, 0.00917457/step Wall: 93169.9, 0.00917457/step, 3.22129 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48736000 1899.5811 10418.7151 6844.5362 100.5794 -81444.7961 611.4561 0.0000 0.0000 24197.2976 -37372.6306 307.5024 -61569.9282 -37195.7669 308.7960 -24.4581 -18.1589 351181.0061 13.7285 14.1941 PRESSURE: 48736500 -341.726 271.868 131.063 271.868 -187.805 -39.8607 131.063 -39.8607 327.271 GPRESSURE: 48736500 -313.11 232.847 88.5972 36.8997 -283.396 86.1199 100.997 -34.8909 371.336 PRESSAVG: 48736500 -64.9409 -51.275 -4.94199 -51.275 52.4938 9.88508 -4.94199 9.88508 -0.716275 GPRESSAVG: 48736500 -65.0566 -51.7689 -4.31851 -52.1093 52.7806 10.1212 -7.20571 8.88259 -0.532199 TIMING: 48736500 CPU: 93174.5, 0.00921465/step Wall: 93174.5, 0.00921465/step, 3.23409 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48736500 1932.6611 10461.0878 6895.9009 97.4859 -81407.4365 582.5671 0.0000 0.0000 24477.2067 -36960.5271 311.0595 -61437.7338 -36778.4279 309.3488 -67.4202 -75.0567 351519.0434 -4.3878 -4.2694 LDB: ============= START OF LOAD BALANCING ============== 93180.7 LDB: ============== END OF LOAD BALANCING =============== 93180.7 LDB: =============== DONE WITH MIGRATION ================ 93180.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93181.1 LDB: Largest compute 3084 load 0.044914 is 13.7% of average load 0.327141 LDB: Average compute 0.011141 is 3.4% of average load 0.327141 LDB: TIME 93181.1 LOAD: AVG 0.327141 MAX 0.364035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93181.1 LOAD: AVG 0.327141 MAX 0.364035 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93181.1 LOAD: AVG 0.327141 MAX 0.344789 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93181.1 LDB: =============== DONE WITH MIGRATION ================ 93181.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48737000 -502.104 -258.223 -242.867 -258.223 77.0206 373.057 -242.867 373.057 -394.839 GPRESSURE: 48737000 -615.128 -107.282 -284.793 -320.004 157.884 152.023 -210.076 415.205 -300.154 PRESSAVG: 48737000 -54.616 30.2013 -17.9008 30.2013 17.8618 4.4148 -17.9008 4.4148 4.63563 GPRESSAVG: 48737000 -54.0356 28.8425 -17.0922 28.1572 17.6126 4.91959 -18.4601 2.43916 3.81794 TIMING: 48737000 CPU: 93179.2, 0.00934362/step Wall: 93179.2, 0.00934362/step, 3.27805 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48737000 1907.0444 10525.7771 6846.3204 102.9271 -81530.6696 802.2210 0.0000 0.0000 24469.6639 -36876.7157 310.9637 -61346.3795 -36693.1937 310.4997 -273.3076 -252.4659 351288.8280 -10.7062 -10.8684 PRESSURE: 48737500 242.915 149.504 8.82841 149.504 111.203 113.273 8.82841 113.273 450.664 GPRESSURE: 48737500 244.705 86.8295 15.5101 239.246 127.116 84.8979 -20.9642 -3.55794 424.38 PRESSAVG: 48737500 -60.5611 5.27326 -7.05207 5.27326 53.7991 55.5872 -7.05207 55.5872 6.79842 GPRESSAVG: 48737500 -61.1367 5.56745 -6.70049 3.93603 54.0324 56.6123 -8.08913 56.8894 6.17653 TIMING: 48737500 CPU: 93183.8, 0.00923155/step Wall: 93183.8, 0.00923155/step, 3.23745 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48737500 1875.8000 10344.4841 6853.1887 103.9059 -81282.8500 581.0228 0.0000 0.0000 24397.9789 -37126.4697 310.0527 -61524.4485 -36953.6475 309.6888 268.2607 265.4003 349808.4192 0.0121 -0.3093 PRESSURE: 48738000 524.992 -71.1948 -187.19 -71.1948 -118.516 162.63 -187.19 162.63 209.693 GPRESSURE: 48738000 437.033 37.2309 -126.9 -12.3975 -11.2563 114.662 -45.4609 92.1746 257.306 PRESSAVG: 48738000 -57.12 31.1964 51.2125 31.1964 33.7621 30.9656 51.2125 30.9656 21.2803 GPRESSAVG: 48738000 -56.753 32.6629 52.2199 31.695 33.9613 30.6947 52.6981 30.8955 19.8002 TIMING: 48738000 CPU: 93188.4, 0.00922587/step Wall: 93188.4, 0.00922587/step, 3.23418 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48738000 1883.6830 10392.0675 6845.6927 81.1651 -81609.0156 797.4344 0.0000 0.0000 24502.6505 -37106.3223 311.3829 -61608.9729 -36922.4616 310.0724 205.3899 227.6943 350542.0615 -0.6925 -0.9972 PRESSURE: 48738500 -49.8541 -13.7672 6.18324 -13.7672 -195.269 -274.737 6.18324 -274.737 -299.616 GPRESSURE: 48738500 -2.20783 -22.3799 135.245 40.8047 -189.157 -326.574 -106.898 -125.296 -294.741 PRESSAVG: 48738500 -2.11203 54.8071 24.9838 54.8071 12.4357 0.817264 24.9838 0.817264 23.5342 GPRESSAVG: 48738500 -2.12698 54.456 27.0422 51.4681 11.6112 -0.209065 23.6655 2.84698 23.0789 TIMING: 48738500 CPU: 93193.1, 0.00930355/step Wall: 93193.1, 0.00930355/step, 3.26012 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48738500 1908.7763 10521.2117 6809.5808 92.5646 -81213.2938 524.3511 0.0000 0.0000 24364.4340 -36992.3754 309.6264 -61356.8094 -36808.8392 310.3468 -181.5800 -162.0355 351784.4918 11.2860 10.8544 LDB: ============= START OF LOAD BALANCING ============== 93195.5 LDB: ============== END OF LOAD BALANCING =============== 93195.5 LDB: =============== DONE WITH MIGRATION ================ 93195.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93195.9 LDB: Largest compute 732 load 0.042094 is 12.9% of average load 0.327247 LDB: Average compute 0.011175 is 3.4% of average load 0.327247 LDB: TIME 93195.9 LOAD: AVG 0.327247 MAX 0.350903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93195.9 LOAD: AVG 0.327247 MAX 0.350903 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93195.9 LOAD: AVG 0.327247 MAX 0.34461 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93195.9 LDB: =============== DONE WITH MIGRATION ================ 93195.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48739000 -1067.59 3.45681 -415.933 3.45681 -1128.02 444.588 -415.933 444.588 -644.409 GPRESSURE: 48739000 -1077.93 -63.9887 -384.66 -51.9357 -994.018 241.997 -376.597 452.494 -675.128 PRESSAVG: 48739000 -58.1201 31.6396 -18.6421 31.6396 -6.00104 50.4126 -18.6421 50.4126 -19.0611 GPRESSAVG: 48739000 -58.2139 32.2823 -17.2939 32.1231 -4.68966 50.6637 -19.2782 48.8723 -18.6571 TIMING: 48739000 CPU: 93197.7, 0.00924339/step Wall: 93197.7, 0.00924339/step, 3.23775 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48739000 1959.3227 10511.4978 6821.9193 85.9255 -81010.4075 427.6262 0.0000 0.0000 24293.0549 -36911.0610 308.7193 -61204.1159 -36744.8415 310.0159 -946.6732 -915.6920 352592.2742 -27.7274 -27.1869 PRESSURE: 48739500 276.623 -111.72 -82.5693 -111.72 -389.64 97.704 -82.5693 97.704 -612.707 GPRESSURE: 48739500 276.02 -129.723 -126.179 -258.281 -178.912 80.7698 116.844 -12.0721 -743.118 PRESSAVG: 48739500 -32.1059 8.60324 12.2566 8.60324 35.3497 52.6528 12.2566 52.6528 2.80883 GPRESSAVG: 48739500 -30.9735 6.93143 12.6934 10.0861 34.7956 51.01 11.1222 51.0892 1.58327 TIMING: 48739500 CPU: 93202.3, 0.00926651/step Wall: 93202.3, 0.00926651/step, 3.24457 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48739500 1892.9758 10348.1675 6829.3778 92.2337 -81188.9942 619.5459 0.0000 0.0000 24535.4176 -36871.2759 311.7993 -61406.6935 -36698.3658 310.5383 -241.9076 -215.3369 352722.3547 2.0176 1.8018 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 87.904 -203.843 190.829 -203.843 -69.0655 92.7604 190.829 92.7604 -107.175 GPRESSURE: 48740000 22.2653 -240.468 197.836 -81.3483 -11.0187 -63.178 193.136 208.86 -55.7674 PRESSAVG: 48740000 -97.8906 31.9225 -31.0001 31.9225 55.7411 51.4167 -31.0001 51.4167 3.56785 GPRESSAVG: 48740000 -96.2722 32.0985 -31.5247 32.8742 54.7303 51.0024 -31.7075 50.0088 3.55465 TIMING: 48740000 CPU: 93207, 0.00927126/step Wall: 93207, 0.00927126/step, 3.24494 hours remaining, 3950.980469 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: 48740000 1874.0974 10468.0867 6832.5866 101.3274 -81025.5420 646.5434 0.0000 0.0000 24453.3317 -36649.5687 310.7561 -61102.9004 -36479.4563 310.9324 -29.4456 -14.8403 352970.2224 -12.8605 -12.6624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48740000 LDB: ============= START OF LOAD BALANCING ============== 93210.4 LDB: ============== END OF LOAD BALANCING =============== 93210.4 LDB: =============== DONE WITH MIGRATION ================ 93210.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93210.7 LDB: Largest compute 666 load 0.046476 is 14.2% of average load 0.328429 LDB: Average compute 0.011175 is 3.4% of average load 0.328429 LDB: TIME 93210.7 LOAD: AVG 0.328429 MAX 0.351453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93210.7 LOAD: AVG 0.328429 MAX 0.351453 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93210.7 LOAD: AVG 0.328429 MAX 0.346051 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93210.7 LDB: =============== DONE WITH MIGRATION ================ 93210.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48740500 -649.75 117.05 -102.554 117.05 191.083 -55.2983 -102.554 -55.2983 -372.321 GPRESSURE: 48740500 -640.354 234.968 -88.7638 119.673 236.779 -23.7033 -221.878 -110.432 -342.783 PRESSAVG: 48740500 -31.6062 44.8135 43.8711 44.8135 58.6118 34.0941 43.8711 34.0941 7.70405 GPRESSAVG: 48740500 -31.1135 44.8419 41.8631 43.6903 58.8338 35.511 45.585 33.6561 8.32772 TIMING: 48740500 CPU: 93211.6, 0.00928716/step Wall: 93211.6, 0.00928716/step, 3.24922 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48740500 1910.2745 10444.1581 6830.5782 91.0230 -81055.0323 443.2733 0.0000 0.0000 24439.6234 -36896.1019 310.5819 -61335.7254 -36717.2700 311.4159 -276.9961 -248.7861 351745.8620 11.5699 12.0160 PRESSURE: 48741000 -3.32058 -99.5744 99.3085 -99.5744 -312.533 -24.5053 99.3085 -24.5053 -22.1553 GPRESSURE: 48741000 21.9434 -83.3673 58.6337 -163.818 -177.271 -33.0245 156.815 -100.339 -94.5588 PRESSAVG: 48741000 -40.4707 51.4045 -7.20092 51.4045 1.42567 4.16769 -7.20092 4.16769 23.3346 GPRESSAVG: 48741000 -38.5577 50.8684 -7.28787 51.4053 1.8657 2.79834 -7.0031 2.17404 23.5525 TIMING: 48741000 CPU: 93216.3, 0.00929421/step Wall: 93216.3, 0.00929421/step, 3.25039 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48741000 1878.9462 10396.2712 6885.4279 104.1041 -81138.6873 531.3149 0.0000 0.0000 24522.4431 -36820.1799 311.6344 -61342.6230 -36634.9929 310.6751 -112.6696 -83.2953 352154.3838 -5.2368 -4.3798 PRESSURE: 48741500 474.725 -0.91312 -415.067 -0.913121 400.506 -102.927 -415.067 -102.927 -110.774 GPRESSURE: 48741500 505.724 73.1882 -538.584 -29.3849 440.208 -121.466 -346.077 -120.58 -32.8632 PRESSAVG: 48741500 8.0834 9.58337 -35.8096 9.58337 -0.160239 -8.94524 -35.8096 -8.94524 -20.4809 GPRESSAVG: 48741500 8.99728 11.122 -36.1858 8.84628 -0.00705025 -8.88663 -34.3474 -9.01896 -19.7085 TIMING: 48741500 CPU: 93220.9, 0.00928288/step Wall: 93220.9, 0.00928288/step, 3.24514 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48741500 1885.9470 10444.9783 6866.3444 91.8576 -81478.1087 661.6127 0.0000 0.0000 24425.3328 -37102.0359 310.4003 -61527.3687 -36919.8877 310.1974 254.8191 304.3563 349894.1324 -4.1859 -3.5728 LDB: ============= START OF LOAD BALANCING ============== 93225.2 LDB: ============== END OF LOAD BALANCING =============== 93225.2 LDB: =============== DONE WITH MIGRATION ================ 93225.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93225.6 LDB: Largest compute 3084 load 0.043428 is 13.2% of average load 0.329005 LDB: Average compute 0.011193 is 3.4% of average load 0.329005 LDB: TIME 93225.6 LOAD: AVG 0.329005 MAX 0.354574 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93225.6 LOAD: AVG 0.329005 MAX 0.354574 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93225.6 LOAD: AVG 0.329005 MAX 0.345872 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93225.6 LDB: =============== DONE WITH MIGRATION ================ 93225.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48742000 -335.048 6.74376 -350.602 6.74376 -18.7344 -66.128 -350.602 -66.128 -601.805 GPRESSURE: 48742000 -286.251 155.256 -568.153 -99.2072 -48.188 -39.3417 -107.307 -93.7625 -624.803 PRESSAVG: 48742000 3.39821 19.3298 13.9097 19.3298 -23.3691 -1.80379 13.9097 -1.80379 21.4765 GPRESSAVG: 48742000 6.85216 18.9543 13.947 20.1307 -23.2714 -0.535797 11.9799 -1.0003 20.954 TIMING: 48742000 CPU: 93225.6, 0.00930956/step Wall: 93225.6, 0.00930956/step, 3.25317 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48742000 1894.6671 10432.4832 6886.2930 83.9324 -81440.7264 675.1834 0.0000 0.0000 24203.3953 -37264.7720 307.5799 -61468.1673 -37087.2503 310.1988 -318.5292 -319.7472 350602.4271 0.5019 1.5116 PRESSURE: 48742500 -73.3874 -41.3386 149.136 -41.3386 351.891 -379.667 149.136 -379.667 -516.201 GPRESSURE: 48742500 30.8373 96.7275 75.9817 -24.9749 295.337 -358.501 68.3993 -373.658 -429.268 PRESSAVG: 48742500 21.9184 32.925 -61.4525 32.925 -6.60985 1.58095 -61.4525 1.58095 9.10592 GPRESSAVG: 48742500 21.9453 32.5982 -62.8125 35.5447 -5.79275 2.39422 -59.9808 1.91037 9.77664 TIMING: 48742500 CPU: 93230.2, 0.00921408/step Wall: 93230.2, 0.00921408/step, 3.21853 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48742500 1910.2794 10446.9363 6868.6003 101.6653 -81401.8813 655.2395 0.0000 0.0000 24414.7384 -37004.4221 310.2657 -61419.1605 -36829.2708 310.1961 -79.2324 -34.3643 351198.4712 8.1381 8.6431 PRESSURE: 48743000 -15.771 -280.938 365.898 -280.938 -263.891 97.4736 365.898 97.4736 -317.608 GPRESSURE: 48743000 136.895 -243.784 365.857 -337.449 -322.818 185.364 203.715 111.69 -318.681 PRESSAVG: 48743000 -23.4008 22.9166 0.0480679 22.9166 -51.7203 64.5838 0.0480679 64.5838 18.2961 GPRESSAVG: 48743000 -22.8354 23.65 0.843617 20.8219 -51.0259 65.8184 -0.00928302 62.2684 18.7242 TIMING: 48743000 CPU: 93234.8, 0.00921512/step Wall: 93234.8, 0.00921512/step, 3.21761 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48743000 1937.6770 10385.4992 6849.9685 90.0248 -81060.4347 480.4396 0.0000 0.0000 24562.5397 -36754.2860 312.1440 -61316.8257 -36565.4408 310.8685 -199.0899 -168.2012 351436.2477 -18.9416 -18.3790 LDB: ============= START OF LOAD BALANCING ============== 93240 LDB: ============== END OF LOAD BALANCING =============== 93240 LDB: =============== DONE WITH MIGRATION ================ 93240 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93240.4 LDB: Largest compute 3084 load 0.044027 is 13.4% of average load 0.329186 LDB: Average compute 0.011194 is 3.4% of average load 0.329186 LDB: TIME 93240.4 LOAD: AVG 0.329186 MAX 0.349268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93240.4 LOAD: AVG 0.329186 MAX 0.349268 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93240.4 LOAD: AVG 0.329186 MAX 0.347055 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93240.4 LDB: =============== DONE WITH MIGRATION ================ 93240.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48743500 -129.523 126.687 -139.126 126.687 224.56 383.878 -139.126 383.878 -235.676 GPRESSURE: 48743500 -106.078 348.95 -32.2534 58.1414 275.17 455.577 -96.2955 376.758 -297.252 PRESSAVG: 48743500 -26.2495 -47.2836 24.1611 -47.2836 -27.1652 -19.6527 24.1611 -19.6527 3.96616 GPRESSAVG: 48743500 -26.5678 -47.9049 23.7289 -45.6802 -25.6487 -19.3291 23.2255 -20.57 4.98431 TIMING: 48743500 CPU: 93239.4, 0.00930565/step Wall: 93239.4, 0.00930565/step, 3.24793 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48743500 1929.9204 10232.7919 6841.1008 89.6713 -81394.6951 539.3279 0.0000 0.0000 24607.2273 -37154.6555 312.7118 -61761.8828 -36964.7674 311.3926 -46.8795 -42.7202 349933.3388 -16.4828 -15.7441 PRESSURE: 48744000 -598.339 84.6946 120.279 84.6946 -201.433 -118.309 120.279 -118.309 -298.626 GPRESSURE: 48744000 -470.328 16.7887 90.0581 78.217 -234.803 -94.2484 23.7388 18.0831 -363.561 PRESSAVG: 48744000 -51.1267 -14.4769 -28.8489 -14.4769 75.4774 27.6673 -28.8489 27.6673 -16.1976 GPRESSAVG: 48744000 -49.9775 -16.2172 -29.6793 -15.4212 73.5424 26.8662 -29.7515 28.2249 -16.928 TIMING: 48744000 CPU: 93244.1, 0.00930101/step Wall: 93244.1, 0.00930101/step, 3.24502 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48744000 1886.5920 10445.1004 6876.3893 89.5289 -81390.7682 637.1953 0.0000 0.0000 24298.3025 -37157.6599 308.7860 -61455.9624 -36976.8925 308.6573 -366.1327 -356.2306 351077.8752 2.7177 2.2123 PRESSURE: 48744500 -172.926 -136.434 217.711 -136.434 323.179 349.795 217.711 349.795 -162.405 GPRESSURE: 48744500 16.0413 -168.762 365.54 -119.074 310.29 347.739 232.478 419.764 -219.731 PRESSAVG: 48744500 -22.2182 20.8184 13.5295 20.8184 39.889 7.73862 13.5295 7.73862 10.8938 GPRESSAVG: 48744500 -24.5601 20.7224 12.6564 19.3611 37.8341 7.18758 15.7944 7.74608 11.0968 TIMING: 48744500 CPU: 93248.7, 0.00924379/step Wall: 93248.7, 0.00924379/step, 3.22377 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48744500 1934.1519 10474.4600 6801.5030 101.2312 -81683.0993 770.2159 0.0000 0.0000 24523.5943 -37077.9430 311.6490 -61601.5373 -36902.7012 309.3015 -4.0507 35.5336 350290.4274 9.5215 8.1236 LDB: ============= START OF LOAD BALANCING ============== 93254.9 LDB: ============== END OF LOAD BALANCING =============== 93254.9 LDB: =============== DONE WITH MIGRATION ================ 93254.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93255.3 LDB: Largest compute 3084 load 0.041696 is 12.7% of average load 0.328398 LDB: Average compute 0.011173 is 3.4% of average load 0.328398 LDB: TIME 93255.3 LOAD: AVG 0.328398 MAX 0.352419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93255.3 LOAD: AVG 0.328398 MAX 0.352419 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93255.3 LOAD: AVG 0.328398 MAX 0.34505 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93255.3 LDB: =============== DONE WITH MIGRATION ================ 93255.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48745000 185.964 100.7 -78.4093 100.7 164.83 71.9808 -78.4093 71.9808 557.025 GPRESSURE: 48745000 210.719 103.088 -10.142 39.3068 189.734 100.809 -205.667 59.5056 556.849 PRESSAVG: 48745000 32.5103 19.7632 5.20906 19.7632 -34.824 -0.834452 5.20906 -0.834452 -9.75829 GPRESSAVG: 48745000 32.563 19.9068 5.38355 19.1115 -33.0363 2.01313 2.19288 -2.88348 -10.2096 TIMING: 48745000 CPU: 93253.4, 0.00931266/step Wall: 93253.4, 0.00931266/step, 3.2465 hours remaining, 3950.980469 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: 48745000 1867.4715 10425.2489 6822.4442 83.1674 -81314.2343 693.3342 0.0000 0.0000 24273.8927 -37148.6756 308.4758 -61422.5683 -36970.3228 310.2186 302.6065 319.1008 350845.7854 -4.0240 -3.5610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48745000 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: 48745500 -11.6202 57.8065 -303.006 57.8065 691.712 312.832 -303.006 312.832 42.2059 GPRESSURE: 48745500 -28.9979 158.059 -252.328 19.0037 749.956 363.964 -28.5708 286.994 44.1356 PRESSAVG: 48745500 -23.0648 13.4286 13.4391 13.4286 18.4076 42.1481 13.4391 42.1481 -59.598 GPRESSAVG: 48745500 -22.9854 14.5228 10.251 12.9631 17.7438 40.9234 13.4595 42.5193 -60.0804 TIMING: 48745500 CPU: 93258, 0.00929048/step Wall: 93258, 0.00929049/step, 3.23748 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48745500 1870.8623 10349.0988 6859.3483 90.5664 -81538.5336 720.2792 0.0000 0.0000 24274.2244 -37374.1542 308.4800 -61648.3786 -37204.2518 308.7021 240.7660 255.0313 351054.1736 -21.4184 -21.7740 PRESSURE: 48746000 -550.208 -147.155 232.366 -147.155 -190.838 123.551 232.366 123.551 -291.981 GPRESSURE: 48746000 -522.86 -266.169 283.21 -94.5858 -156.909 66.4744 304.787 237.786 -283.034 PRESSAVG: 48746000 -54.3333 47.3817 -64.0127 47.3817 38.9864 23.4903 -64.0127 23.4903 9.33488 GPRESSAVG: 48746000 -55.5823 45.8305 -62.1268 48.8078 38.5538 23.6686 -64.2162 22.9798 10.0885 TIMING: 48746000 CPU: 93262.6, 0.00926492/step Wall: 93262.6, 0.00926492/step, 3.22728 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48746000 1975.6395 10476.3688 6777.2640 77.8882 -81347.3454 688.8521 0.0000 0.0000 24289.8482 -37061.4845 308.6786 -61351.3327 -36881.7786 308.9934 -344.3424 -320.9347 351313.0746 -2.0040 -2.3134 PRESSURE: 48746500 440.301 -33.056 130.805 -33.056 442.53 -113.236 130.805 -113.236 662.888 GPRESSURE: 48746500 435.763 -231.645 -17.7636 -14.1795 447.273 -12.139 360.151 -53.6059 699.801 PRESSAVG: 48746500 -32.0169 -33.1311 -32.3365 -33.1311 -10.7446 32.7766 -32.3365 32.7766 14.9738 GPRESSAVG: 48746500 -33.2564 -33.4081 -32.066 -32.7245 -9.43618 32.1005 -32.4552 32.9745 16.8392 TIMING: 48746500 CPU: 93267.3, 0.00927401/step Wall: 93267.3, 0.00927401/step, 3.22916 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48746500 1888.3657 10335.1459 6857.0053 90.9676 -81408.8582 640.4293 0.0000 0.0000 24464.2427 -37132.7017 310.8948 -61596.9445 -36962.8122 309.3257 515.2398 527.6126 349863.2245 -9.2625 -8.6178 LDB: ============= START OF LOAD BALANCING ============== 93269.7 LDB: ============== END OF LOAD BALANCING =============== 93269.7 LDB: =============== DONE WITH MIGRATION ================ 93269.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93270.1 LDB: Largest compute 3083 load 0.042780 is 12.9% of average load 0.330782 LDB: Average compute 0.011243 is 3.4% of average load 0.330782 LDB: TIME 93270.1 LOAD: AVG 0.330782 MAX 0.355743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93270.1 LOAD: AVG 0.330782 MAX 0.355743 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93270.1 LOAD: AVG 0.330782 MAX 0.348721 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93270.1 LDB: =============== DONE WITH MIGRATION ================ 93270.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48747000 550.942 -34.1679 -148.783 -34.1679 352.127 39.4025 -148.783 39.4025 316.432 GPRESSURE: 48747000 597.054 -121.59 -47.7495 -170.042 406.264 -137.214 -155.904 76.897 278.058 PRESSAVG: 48747000 -34.542 -38.3122 33.8562 -38.3122 31.2051 -11.5141 33.8562 -11.5141 -14.7805 GPRESSAVG: 48747000 -36.0504 -39.3049 32.9346 -38.1172 30.4325 -11.7064 33.2927 -11.4247 -15.0267 TIMING: 48747000 CPU: 93271.9, 0.00932155/step Wall: 93271.9, 0.00932155/step, 3.24442 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48747000 1881.6220 10400.0524 6853.4556 88.9934 -81595.1783 986.8078 0.0000 0.0000 24407.1705 -36977.0768 310.1695 -61384.2472 -36802.3950 309.2982 406.5003 427.1256 349525.1910 -6.0391 -6.8815 PRESSURE: 48747500 -445.146 221.586 -350.101 221.586 -573.267 441.059 -350.101 441.059 383.416 GPRESSURE: 48747500 -445.567 275.668 -304.257 320.369 -405.506 431.547 -251.241 278.936 306.037 PRESSAVG: 48747500 -58.8546 -51.8034 -24.9452 -51.8034 60.9273 29.6647 -24.9452 29.6647 22.9403 GPRESSAVG: 48747500 -57.9449 -51.3347 -22.6002 -51.7289 64.3399 29.9357 -25.2785 31.635 23.0201 TIMING: 48747500 CPU: 93276.6, 0.00927319/step Wall: 93276.6, 0.00927319/step, 3.2263 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48747500 1911.7723 10236.1984 6851.0704 101.5132 -81232.3026 698.1595 0.0000 0.0000 24506.3313 -36927.2574 311.4296 -61433.5887 -36740.3804 310.5034 -211.6654 -181.6787 350806.4355 8.3377 9.8050 PRESSURE: 48748000 -146.201 33.8451 308.081 33.8451 26.3435 53.0744 308.081 53.0744 -151.058 GPRESSURE: 48748000 8.85613 53.1818 340.155 -91.4213 12.1089 -66.236 160.159 62.7852 -150.227 PRESSAVG: 48748000 -41.7907 -2.51073 -6.36231 -2.51073 8.28952 23.9557 -6.36231 23.9557 -2.06555 GPRESSAVG: 48748000 -42.3714 -1.42926 -6.38608 -2.31721 8.50096 23.336 -7.80946 23.3339 -2.53031 TIMING: 48748000 CPU: 93281.2, 0.00927078/step Wall: 93281.2, 0.00927078/step, 3.22417 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48748000 1876.4142 10372.9372 6876.9750 93.2062 -81198.9104 545.7614 0.0000 0.0000 24455.1221 -36978.4943 310.7789 -61433.6164 -36812.0029 310.6517 -90.3052 -43.0873 349642.4069 -11.8556 -12.1336 LDB: ============= START OF LOAD BALANCING ============== 93284.6 LDB: ============== END OF LOAD BALANCING =============== 93284.6 LDB: =============== DONE WITH MIGRATION ================ 93284.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93285 LDB: Largest compute 3083 load 0.045202 is 13.7% of average load 0.329356 LDB: Average compute 0.011210 is 3.4% of average load 0.329356 LDB: TIME 93285 LOAD: AVG 0.329356 MAX 0.357477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93285 LOAD: AVG 0.329356 MAX 0.357477 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93285 LOAD: AVG 0.329356 MAX 0.34701 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93285 LDB: =============== DONE WITH MIGRATION ================ 93285 Info: useSync: 1 useProxySync: 0 PRESSURE: 48748500 66.7163 -68.2623 -221.756 -68.2623 301.54 -103.73 -221.756 -103.73 -436.321 GPRESSURE: 48748500 171.618 40.8142 -255.529 34.482 264.508 -64.4927 -310.19 -117.934 -446.52 PRESSAVG: 48748500 -63.8934 23.5217 -15.7084 23.5217 36.9065 45.5561 -15.7084 45.5561 -8.59209 GPRESSAVG: 48748500 -65.2138 24.1448 -16.2247 22.1785 35.5099 45.6927 -14.2106 45.2141 -8.21214 TIMING: 48748500 CPU: 93285.9, 0.00934704/step Wall: 93285.9, 0.00934704/step, 3.24939 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48748500 1956.4348 10357.8588 6873.9828 108.7903 -81481.5546 683.4681 0.0000 0.0000 24524.7287 -36976.2911 311.6634 -61501.0198 -36796.4478 310.5839 -22.6881 -3.4646 349406.3741 -11.8597 -12.6387 PRESSURE: 48749000 373.478 143.998 118.053 143.998 364.537 17.9163 118.053 17.9163 104.827 GPRESSURE: 48749000 414.644 142.111 -52.9973 215.414 377.365 64.6891 20.1018 68.6812 144.898 PRESSAVG: 48749000 -21.855 69.4546 -62.7641 69.4546 49.9549 -30.2674 -62.7641 -30.2674 33.9514 GPRESSAVG: 48749000 -24.3708 68.2124 -64.6429 67.9624 50.5185 -30.3435 -61.4923 -31.1868 34.8648 TIMING: 48749000 CPU: 93290.6, 0.00933835/step Wall: 93290.6, 0.00933835/step, 3.24508 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48749000 1963.9002 10449.2812 6795.2170 88.1429 -81617.7190 886.7784 0.0000 0.0000 24677.2397 -36757.1595 313.6016 -61434.3993 -36582.9872 311.6442 280.9472 312.3022 350005.8879 20.6838 20.3375 PRESSURE: 48749500 -627.613 -184.747 -77.8265 -184.747 -446.354 361.567 -77.8265 361.567 -50.3188 GPRESSURE: 48749500 -556.125 -265.295 -68.4955 -23.532 -305.644 330.124 -229.182 417.385 -223.903 PRESSAVG: 48749500 -22.21 20.5053 11.8348 20.5053 -9.9527 -23.0697 11.8348 -23.0697 -12.7881 GPRESSAVG: 48749500 -21.1811 22.5344 11.1484 19.5812 -11.0508 -22.6835 9.83089 -22.878 -12.8686 TIMING: 48749500 CPU: 93295.2, 0.00927348/step Wall: 93295.2, 0.00927348/step, 3.22125 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48749500 1900.5972 10498.0113 6931.9720 103.3970 -81070.9752 399.0659 0.0000 0.0000 24356.0273 -36881.9045 309.5196 -61237.9318 -36706.1614 311.4473 -374.7621 -361.8907 350681.3322 -14.9836 -15.0335 LDB: ============= START OF LOAD BALANCING ============== 93299.5 LDB: ============== END OF LOAD BALANCING =============== 93299.5 LDB: =============== DONE WITH MIGRATION ================ 93299.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93299.9 LDB: Largest compute 3083 load 0.044056 is 13.4% of average load 0.328883 LDB: Average compute 0.011229 is 3.4% of average load 0.328883 LDB: TIME 93299.9 LOAD: AVG 0.328883 MAX 0.354117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93299.9 LOAD: AVG 0.328883 MAX 0.354117 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93299.9 LOAD: AVG 0.328883 MAX 0.346706 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93299.9 LDB: =============== DONE WITH MIGRATION ================ 93299.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48750000 5.0798 -46.0218 96.4777 -46.0218 -31.6381 -186.036 96.4777 -186.036 -58.8499 GPRESSURE: 48750000 35.382 -11.6851 -4.60224 -98.5397 -3.51364 -281.866 -20.7282 -58.3686 -80.9698 PRESSAVG: 48750000 -1.67541 -26.4881 -63.8155 -26.4881 -23.0162 -46.8285 -63.8155 -46.8285 18.9542 GPRESSAVG: 48750000 -2.53773 -27.9612 -62.9019 -24.8048 -23.8207 -49.3959 -65.7092 -45.4262 17.3906 TIMING: 48750000 CPU: 93299.9, 0.00933446/step Wall: 93299.9, 0.00933446/step, 3.24113 hours remaining, 3950.980469 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: 48750000 1930.9527 10430.6447 6837.8674 91.6125 -81492.8895 677.2139 0.0000 0.0000 24313.6252 -37210.9730 308.9807 -61524.5982 -37034.1364 309.9349 -28.4694 -16.3671 349671.8672 -1.9125 -2.9893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48750000 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: 48750500 34.0237 -43.4724 -137.011 -43.4724 95.3182 226.607 -137.011 226.607 -179.025 GPRESSURE: 48750500 156.379 -22.3619 -235.672 -116.816 80.906 131.836 107.048 50.6974 -182.154 PRESSAVG: 48750500 -6.39231 40.4165 -99.1575 40.4165 42.4911 -14.7531 -99.1575 -14.7531 28.971 GPRESSAVG: 48750500 -7.3658 41.4924 -100.366 39.871 42.2108 -14.2878 -99.2301 -15.5056 28.4702 TIMING: 48750500 CPU: 93304.6, 0.00944176/step Wall: 93304.6, 0.00944176/step, 3.27708 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48750500 1922.2421 10433.4790 6857.6599 92.8228 -81638.6486 767.1641 0.0000 0.0000 24397.9625 -37167.3181 310.0525 -61565.2806 -37009.0548 310.1363 -16.5609 18.3768 350356.7770 21.6899 21.1051 PRESSURE: 48751000 129.352 -71.8955 385.17 -71.8955 -413.271 63.4932 385.17 63.4932 -224.69 GPRESSURE: 48751000 101.095 -166.328 360.083 -105.846 -407.52 7.50854 240.059 80.5637 -99.9971 PRESSAVG: 48751000 -62.7451 50.6233 61.677 50.6233 49.5527 -34.6725 61.677 -34.6725 -20.7512 GPRESSAVG: 48751000 -64.0074 50.9079 63.1377 51.4902 48.2518 -35.8718 63.2101 -33.8465 -20.71 TIMING: 48751000 CPU: 93309.2, 0.00926823/step Wall: 93309.2, 0.00926823/step, 3.21556 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48751000 1922.8070 10434.4971 6881.2871 101.2489 -81651.5857 764.6808 0.0000 0.0000 24304.8079 -37242.2570 308.8687 -61547.0648 -37070.1823 309.4356 -169.5365 -135.4740 351566.9976 -11.3145 -12.1552 LDB: ============= START OF LOAD BALANCING ============== 93314.5 LDB: ============== END OF LOAD BALANCING =============== 93314.5 LDB: =============== DONE WITH MIGRATION ================ 93314.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93314.8 LDB: Largest compute 502 load 0.043752 is 13.3% of average load 0.327743 LDB: Average compute 0.011184 is 3.4% of average load 0.327743 LDB: TIME 93314.8 LOAD: AVG 0.327743 MAX 0.36101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93314.8 LOAD: AVG 0.327743 MAX 0.36101 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93314.8 LOAD: AVG 0.327743 MAX 0.345054 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93314.8 LDB: =============== DONE WITH MIGRATION ================ 93314.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48751500 -96.2012 -98.8264 165.388 -98.8264 294.165 -49.1388 165.388 -49.1388 -82.0499 GPRESSURE: 48751500 55.1958 -85.7834 166.489 -157.036 147.18 -41.2773 163.808 -2.47579 -7.60085 PRESSAVG: 48751500 -30.3072 46.235 19.7492 46.235 15.91 -1.51338 19.7492 -1.51338 -14.2083 GPRESSAVG: 48751500 -31.1059 44.9187 17.4222 47.2587 15.02 0.142 18.1338 -0.399812 -15.285 TIMING: 48751500 CPU: 93313.9, 0.00930157/step Wall: 93313.9, 0.00930157/step, 3.22584 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48751500 1999.5561 10528.6094 6906.6616 95.0560 -81492.7999 789.8354 0.0000 0.0000 24368.9794 -36804.1019 309.6842 -61173.0814 -36626.9471 310.8368 38.6379 64.9250 351398.2460 -9.5351 -10.4570 PRESSURE: 48752000 -490.255 -108.147 104.897 -108.147 -370.475 192.609 104.897 192.609 236.326 GPRESSURE: 48752000 -449.825 -208.304 125.218 -89.374 -309.343 199.258 93.1222 85.37 205.78 PRESSAVG: 48752000 20.5854 66.7401 3.0825 66.7401 -23.816 -25.947 3.0825 -25.947 7.56704 GPRESSAVG: 48752000 19.905 68.0868 4.64853 65.7863 -22.4431 -26.5766 5.17639 -26.1538 8.4573 TIMING: 48752000 CPU: 93318.5, 0.00928682/step Wall: 93318.5, 0.00928682/step, 3.21943 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48752000 1947.9726 10408.2806 6881.0064 90.1054 -81467.5519 708.4347 0.0000 0.0000 24342.6904 -37089.0617 309.3501 -61431.7522 -36911.1869 309.8488 -208.1349 -184.4628 351901.4517 1.4455 1.9731 PRESSURE: 48752500 350.887 121.321 122.712 121.321 -677.586 -337.144 122.712 -337.144 -252.089 GPRESSURE: 48752500 376.611 83.7366 160.222 17.9893 -613.697 -310.179 88.7684 -251.841 -256.399 PRESSAVG: 48752500 33.7915 -20.9233 7.10786 -20.9233 -59.1107 22.761 7.10786 22.761 8.20428 GPRESSAVG: 48752500 32.6744 -20.5922 6.31953 -22.4504 -59.266 21.3724 8.01699 23.0035 9.88287 TIMING: 48752500 CPU: 93323.1, 0.00922453/step Wall: 93323.1, 0.00922453/step, 3.19655 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48752500 1937.9270 10544.4227 6841.0571 91.0481 -81245.8781 568.6713 0.0000 0.0000 24291.1151 -36971.6368 308.6947 -61262.7519 -36798.6374 310.5134 -192.9292 -164.4949 352057.4362 -5.7050 -5.5696 LDB: ============= START OF LOAD BALANCING ============== 93329.3 LDB: ============== END OF LOAD BALANCING =============== 93329.3 LDB: =============== DONE WITH MIGRATION ================ 93329.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93329.6 LDB: Largest compute 3083 load 0.046833 is 14.2% of average load 0.329326 LDB: Average compute 0.011236 is 3.4% of average load 0.329326 LDB: TIME 93329.6 LOAD: AVG 0.329326 MAX 0.353072 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93329.6 LOAD: AVG 0.329326 MAX 0.353072 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93329.6 LOAD: AVG 0.329326 MAX 0.346883 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93329.6 LDB: =============== DONE WITH MIGRATION ================ 93329.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48753000 -132.154 197.06 -34.9778 197.06 214.814 -263.311 -34.9778 -263.311 68.1986 GPRESSURE: 48753000 -95.1499 360.965 33.7803 74.352 201.884 -234.777 -19.282 -245.728 88.619 PRESSAVG: 48753000 48.2623 11.1492 44.2708 11.1492 4.3205 -38.78 44.2708 -38.78 -44.4753 GPRESSAVG: 48753000 49.3032 10.9821 41.8897 10.6983 4.95862 -38.1947 47.2289 -37.6904 -45.0508 TIMING: 48753000 CPU: 93327.7, 0.00926046/step Wall: 93327.7, 0.00926046/step, 3.20772 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48753000 1867.5208 10450.2308 6877.6994 92.3337 -81231.1527 585.4479 0.0000 0.0000 24300.1031 -37057.8169 308.8089 -61357.9200 -36879.3270 310.2143 50.2863 65.1178 351153.4808 2.7025 3.0703 PRESSURE: 48753500 -151.095 130.786 -99.91 130.786 -618.069 25.8379 -99.91 25.8379 149.694 GPRESSURE: 48753500 -290.599 96.05 -182.105 91.5863 -577.534 4.59277 -92.5121 86.781 320.883 PRESSAVG: 48753500 -29.0459 -10.8935 9.01279 -10.8935 22.8595 -23.9724 9.01279 -23.9724 18.3359 GPRESSAVG: 48753500 -28.5915 -11.0167 12.0993 -10.8679 23.8646 -26.208 8.38874 -24.1517 19.6981 TIMING: 48753500 CPU: 93332.4, 0.00921445/step Wall: 93332.4, 0.00921445/step, 3.1905 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48753500 1843.5951 10505.2239 6816.1171 97.3765 -81437.2152 566.0793 0.0000 0.0000 24411.4852 -37197.3381 310.2243 -61608.8233 -37028.5673 310.0358 -206.4900 -182.4167 351322.6416 4.0498 4.9904 PRESSURE: 48754000 -528.009 192.901 433.403 192.901 -329.377 -382.927 433.403 -382.927 -11.9106 GPRESSURE: 48754000 -321.282 111.215 434.974 79.1758 -354.944 -402.597 295.438 -603.343 -47.057 PRESSAVG: 48754000 -8.55503 -4.87462 -16.1717 -4.87462 34.9198 22.6473 -16.1717 22.6473 -30.632 GPRESSAVG: 48754000 -7.78626 -3.3878 -16.6077 -4.34142 36.1235 23.783 -18.4436 21.5883 -31.7959 TIMING: 48754000 CPU: 93337, 0.00927053/step Wall: 93337, 0.00927053/step, 3.20863 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48754000 1890.1867 10420.4488 6839.5079 95.4672 -81335.3738 536.9557 0.0000 0.0000 24353.4917 -37199.3158 309.4873 -61552.8075 -37001.1671 309.2426 -289.7656 -241.0942 349458.0613 -1.4224 -1.1529 PRESSURE: 48754500 280.876 334.099 -336.231 334.099 -459.83 424.156 -336.231 424.156 161.371 GPRESSURE: 48754500 143.435 470.533 -313.696 329.935 -319.389 441.175 -178.485 622.447 218.52 PRESSAVG: 48754500 -44.8504 29.0394 -7.49626 29.0394 5.18397 11.7419 -7.49626 11.7419 -29.4281 GPRESSAVG: 48754500 -44.1434 28.3656 -5.49951 30.4782 4.87419 12.8126 -8.08311 12.7856 -31.0138 TIMING: 48754500 CPU: 93341.6, 0.00925948/step Wall: 93341.6, 0.00925948/step, 3.20352 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48754500 1901.2881 10527.7457 6826.9734 87.2132 -81539.2595 813.1560 0.0000 0.0000 24454.2496 -36928.6334 310.7678 -61382.8831 -36751.6555 310.3576 -5.8608 14.1885 350257.5595 -23.0315 -23.4277 LDB: ============= START OF LOAD BALANCING ============== 93344.1 LDB: ============== END OF LOAD BALANCING =============== 93344.1 LDB: =============== DONE WITH MIGRATION ================ 93344.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93344.5 LDB: Largest compute 3084 load 0.044843 is 13.7% of average load 0.327954 LDB: Average compute 0.011198 is 3.4% of average load 0.327954 LDB: TIME 93344.5 LOAD: AVG 0.327954 MAX 0.354096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93344.5 LOAD: AVG 0.327954 MAX 0.354096 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93344.5 LOAD: AVG 0.327954 MAX 0.345172 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93344.5 LDB: =============== DONE WITH MIGRATION ================ 93344.5 Info: useSync: 1 useProxySync: 0 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 73.1368 234.396 -284.719 234.396 -282.703 141.807 -284.719 141.807 -292.179 GPRESSURE: 48755000 36.3234 168.332 -291.669 249.69 -234.055 132.083 -171.531 192.909 -229.3 PRESSAVG: 48755000 -81.4306 95.3903 25.6659 95.3903 37.3618 68.9494 25.6659 68.9494 -48.42 GPRESSAVG: 48755000 -81.9403 94.7786 24.7745 94.804 36.7802 67.4375 27.3375 67.6715 -48.1235 TIMING: 48755000 CPU: 93346.3, 0.00934749/step Wall: 93346.3, 0.00934749/step, 3.23267 hours remaining, 3950.980469 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: 48755000 1893.7361 10284.0743 6908.3685 81.6749 -81227.2507 466.2364 0.0000 0.0000 24522.2030 -37070.9576 311.6313 -61593.1606 -36898.2640 310.4394 -167.2482 -142.3439 349894.4800 -30.8296 -31.0945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48755000 PRESSURE: 48755500 360.305 107.285 406.511 107.285 231.438 361.531 406.511 361.531 213.255 GPRESSURE: 48755500 337.88 91.2344 309.629 72.3404 265.51 299.214 478.049 233.003 226.021 PRESSAVG: 48755500 -31.6786 32.505 -49.8258 32.505 36.7267 -17.2495 -49.8258 -17.2495 4.17265 GPRESSAVG: 48755500 -32.47 33.6645 -50.6171 33.1501 36.712 -14.8897 -50.2618 -21.0792 5.06876 TIMING: 48755500 CPU: 93350.9, 0.00927283/step Wall: 93350.9, 0.00927283/step, 3.20557 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48755500 1939.0901 10505.6401 6862.1056 104.4747 -81724.7848 787.2569 0.0000 0.0000 24379.9895 -37146.2278 309.8241 -61526.2173 -36979.0840 310.1791 268.3325 276.4702 349865.5424 3.0736 3.1036 PRESSURE: 48756000 102.336 86.4858 -76.5169 86.4858 -116.91 -27.0494 -76.5169 -27.0494 -444.526 GPRESSURE: 48756000 42.8549 19.9943 -157.936 139.618 -74.325 -29.15 -139.723 -193.667 -349.421 PRESSAVG: 48756000 7.19457 10.7656 -18.3328 10.7656 45.1868 20.2898 -18.3328 20.2898 -11.4905 GPRESSAVG: 48756000 8.85884 11.3417 -17.5156 8.17018 43.4302 19.6469 -21.2707 23.8963 -10.8869 TIMING: 48756000 CPU: 93355.6, 0.00934984/step Wall: 93355.6, 0.00934984/step, 3.23089 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48756000 1979.9809 10484.0663 6822.6826 78.9280 -81531.5702 712.7890 0.0000 0.0000 24219.8941 -37233.2293 307.7896 -61453.1235 -37056.7902 309.9911 -153.0333 -126.9636 350165.1529 13.6303 13.8007 LDB: ============= START OF LOAD BALANCING ============== 93359 LDB: ============== END OF LOAD BALANCING =============== 93359 LDB: =============== DONE WITH MIGRATION ================ 93359 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93359.4 LDB: Largest compute 3084 load 0.044638 is 13.6% of average load 0.328621 LDB: Average compute 0.011224 is 3.4% of average load 0.328621 LDB: TIME 93359.4 LOAD: AVG 0.328621 MAX 0.351604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93359.4 LOAD: AVG 0.328621 MAX 0.351604 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93359.4 LOAD: AVG 0.328621 MAX 0.34571 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93359.4 LDB: =============== DONE WITH MIGRATION ================ 93359.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48756500 10.8068 26.9013 -121.85 26.9013 16.9492 -144.852 -121.85 -144.852 -240.079 GPRESSURE: 48756500 -49.9093 -29.5473 -152.803 69.8527 50.1033 -33.4199 -223.845 -232.84 -176.211 PRESSAVG: 48756500 -18.2886 27.8573 5.90048 27.8573 18.0932 42.1051 5.90048 42.1051 12.177 GPRESSAVG: 48756500 -19.1453 27.9929 6.29901 27.2695 18.5726 44.6018 6.10204 42.228 12.6629 TIMING: 48756500 CPU: 93360.3, 0.00931077/step Wall: 93360.3, 0.00931077/step, 3.2161 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48756500 1917.7274 10628.5083 6822.3313 96.8081 -81438.1297 612.5915 0.0000 0.0000 24183.7927 -37176.3704 307.3308 -61360.1631 -37011.3095 309.7986 -70.7743 -58.6722 351053.6607 3.9939 4.0300 PRESSURE: 48757000 32.408 126.212 156.203 126.212 -193.515 141.038 156.203 141.038 -295.665 GPRESSURE: 48757000 -45.6635 220.852 171.624 224.137 -61.0967 176.826 52.1346 208.353 -263.802 PRESSAVG: 48757000 -70.0389 41.1446 -15.854 41.1446 85.7665 17.2065 -15.854 17.2065 1.07114 GPRESSAVG: 48757000 -71.5674 41.0895 -18.4958 43.2174 86.3153 17.9976 -14.7514 20.0252 -0.0970108 TIMING: 48757000 CPU: 93364.9, 0.00923774/step Wall: 93364.9, 0.00923774/step, 3.18959 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48757000 1903.2425 10518.6138 6825.3097 88.2458 -81077.1186 453.8346 0.0000 0.0000 24471.3310 -36816.5412 310.9849 -61287.8722 -36634.0072 310.7854 -152.2573 -123.5208 350262.8397 5.5996 4.8836 PRESSURE: 48757500 -371.199 -68.4376 -119.354 -68.4376 490.82 -200.864 -119.354 -200.864 -72.6642 GPRESSURE: 48757500 -223.17 92.2528 -87.1381 -161.378 357.488 -369.778 -345.392 -118.676 -73.7039 PRESSAVG: 48757500 -35.5043 38.6585 -48.8297 38.6585 17.6411 -45.3947 -48.8297 -45.3947 0.71783 GPRESSAVG: 48757500 -35.9321 40.8385 -49.0823 35.1159 17.8329 -45.6326 -46.556 -46.1294 1.53403 TIMING: 48757500 CPU: 93369.5, 0.00926136/step Wall: 93369.5, 0.00926135/step, 3.19645 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48757500 1882.0143 10504.9707 6851.1303 98.7292 -81186.6011 637.8641 0.0000 0.0000 24340.0406 -36871.8518 309.3164 -61211.8924 -36688.5964 311.1693 15.6521 20.2047 351818.2782 -5.7151 -5.5217 LDB: ============= START OF LOAD BALANCING ============== 93373.8 LDB: ============== END OF LOAD BALANCING =============== 93373.8 LDB: =============== DONE WITH MIGRATION ================ 93373.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93374.2 LDB: Largest compute 392 load 0.045208 is 13.8% of average load 0.328107 LDB: Average compute 0.011203 is 3.4% of average load 0.328107 LDB: TIME 93374.2 LOAD: AVG 0.328107 MAX 0.355489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93374.2 LOAD: AVG 0.328107 MAX 0.355489 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93374.2 LOAD: AVG 0.328107 MAX 0.345278 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93374.2 LDB: =============== DONE WITH MIGRATION ================ 93374.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48758000 242.485 -6.74478 -83.8077 -6.74478 -346.46 -237.075 -83.8077 -237.075 -47.1858 GPRESSURE: 48758000 144.533 -31.5939 -120.116 24.9719 -331.898 -285.441 7.7891 -129.71 48.1434 PRESSAVG: 48758000 -28.968 37.7039 22.4978 37.7039 34.7839 20.4277 22.4978 20.4277 15.0039 GPRESSAVG: 48758000 -29.7891 38.7678 25.2581 39.3422 35.8888 17.9163 23.1854 22.385 15.1005 TIMING: 48758000 CPU: 93374.1, 0.00925128/step Wall: 93374.1, 0.00925129/step, 3.19169 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48758000 1917.5339 10415.6189 6858.3195 94.1467 -81225.3619 629.4034 0.0000 0.0000 24363.9645 -36946.3749 309.6204 -61310.3394 -36770.0892 310.5856 -50.3869 -46.4069 351520.2227 6.9399 7.0667 PRESSURE: 48758500 542.272 125.789 -238.269 125.789 368.64 101.585 -238.269 101.585 153.873 GPRESSURE: 48758500 558.504 33.491 -146.793 167.789 366.836 183.165 -211.98 102.418 152.018 PRESSAVG: 48758500 10.6581 48.0078 -8.09486 48.0078 30.7162 6.20331 -8.09486 6.20331 -15.1907 GPRESSAVG: 48758500 12.485 46.7518 -9.11754 48.3006 30.0429 6.4294 -7.8842 6.18649 -14.3518 TIMING: 48758500 CPU: 93378.8, 0.00926828/step Wall: 93378.8, 0.00926828/step, 3.19627 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48758500 1855.2172 10474.3526 6811.0852 92.1715 -81694.1129 747.2376 0.0000 0.0000 24465.1075 -37248.9412 310.9058 -61714.0487 -37077.0753 310.1626 354.9285 359.1195 349551.7540 8.7279 9.3920 PRESSURE: 48759000 -693.442 313.373 5.14766 313.373 -374.308 -226.057 5.14766 -226.057 462.742 GPRESSURE: 48759000 -608.24 344.307 -37.7806 140.227 -370.146 -179.423 -133.236 -148.674 442.849 PRESSAVG: 48759000 -15.193 33.232 17.392 33.232 -13.3634 -6.07346 17.392 -6.07346 -17.9103 GPRESSAVG: 48759000 -15.2626 33.7852 16.2271 33.1284 -13.1393 -7.39026 16.3078 -5.26996 -19.2401 TIMING: 48759000 CPU: 93383.4, 0.00924345/step Wall: 93383.4, 0.00924345/step, 3.18642 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48759000 1924.6452 10328.5622 6882.0696 100.3524 -81326.8279 511.4097 0.0000 0.0000 24323.2096 -37256.5792 309.1025 -61579.7888 -37077.9954 308.8761 -201.6694 -178.5122 350373.7859 -15.4889 -15.8807 LDB: ============= START OF LOAD BALANCING ============== 93388.6 LDB: ============== END OF LOAD BALANCING =============== 93388.6 LDB: =============== DONE WITH MIGRATION ================ 93388.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93389 LDB: Largest compute 3083 load 0.046933 is 14.3% of average load 0.329321 LDB: Average compute 0.011211 is 3.4% of average load 0.329321 LDB: TIME 93389 LOAD: AVG 0.329321 MAX 0.352472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93389 LOAD: AVG 0.329321 MAX 0.352472 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93389 LOAD: AVG 0.329321 MAX 0.34715 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93389 LDB: =============== DONE WITH MIGRATION ================ 93389 Info: useSync: 1 useProxySync: 0 PRESSURE: 48759500 -1011.46 -18.797 -330.075 -18.797 -948.812 1.78761 -330.075 1.78761 225.225 GPRESSURE: 48759500 -942.456 -123.567 -235.808 -94.643 -811.506 17.6199 -262.926 29.2288 85.1171 PRESSAVG: 48759500 -14.4557 55.6763 -31.8375 55.6763 -12.8054 -72.8554 -31.8375 -72.8554 -11.9137 GPRESSAVG: 48759500 -12.5431 54.4399 -30.3632 56.0409 -14.4061 -72.9412 -32.885 -72.9051 -13.4825 TIMING: 48759500 CPU: 93388, 0.00930892/step Wall: 93388, 0.00930892/step, 3.2077 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48759500 1907.3963 10363.9288 6857.5440 82.1663 -81414.6582 604.2332 0.0000 0.0000 24166.1022 -37433.2873 307.1060 -61599.3895 -37252.6906 308.4701 -578.3486 -556.2816 351161.4406 -13.0583 -13.4772 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 -319.717 -3.82366 -154.522 -3.82366 377.259 -32.8604 -154.522 -32.8604 -72.6432 GPRESSURE: 48760000 -166.945 113.31 -198.982 -135.461 346.421 -81.1781 -220.342 121.179 -113.898 PRESSAVG: 48760000 -31.8543 -16.9173 -41.9281 -16.9173 77.5256 -61.9935 -41.9281 -61.9935 -0.29196 GPRESSAVG: 48760000 -31.8958 -14.63 -41.1539 -19.6662 78.6689 -62.5354 -41.1802 -62.768 1.38577 TIMING: 48760000 CPU: 93392.7, 0.00938447/step Wall: 93392.7, 0.00938447/step, 3.23243 hours remaining, 3950.980469 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: 48760000 1888.5083 10473.3156 6867.7182 95.1402 -81446.7468 651.5187 0.0000 0.0000 24311.5022 -37159.0436 308.9537 -61470.5459 -36974.6263 309.1066 -5.0336 21.8592 349788.5834 15.1264 16.0529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48760000 PRESSURE: 48760500 -113.136 -77.6324 -111.192 -77.6324 179.124 64.2763 -111.192 64.2763 -284.021 GPRESSURE: 48760500 -20.7176 -137.468 2.25336 -20.5445 197.567 91.1467 -175.533 -69.5715 -361.665 PRESSAVG: 48760500 -43.1675 70.8568 -29.2494 70.8568 90.2667 -51.6424 -29.2494 -51.6424 3.51862 GPRESSAVG: 48760500 -43.6553 69.6412 -27.7648 73.692 89.0041 -50.1196 -30.294 -53.4221 4.43694 TIMING: 48760500 CPU: 93397.4, 0.00940375/step Wall: 93397.4, 0.00940375/step, 3.23776 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48760500 1955.2008 10403.4616 6863.1055 98.2389 -81336.5802 555.9266 0.0000 0.0000 24448.6607 -37011.9860 310.6968 -61460.6467 -36826.4839 309.6507 -72.6778 -61.6055 351195.9701 16.8726 16.5952 LDB: ============= START OF LOAD BALANCING ============== 93403.6 LDB: ============== END OF LOAD BALANCING =============== 93403.6 LDB: =============== DONE WITH MIGRATION ================ 93403.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93404 LDB: Largest compute 3083 load 0.046299 is 14.1% of average load 0.328639 LDB: Average compute 0.011214 is 3.4% of average load 0.328639 LDB: TIME 93404 LOAD: AVG 0.328639 MAX 0.35392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93404 LOAD: AVG 0.328639 MAX 0.35392 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93404 LOAD: AVG 0.328639 MAX 0.345988 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93404 LDB: =============== DONE WITH MIGRATION ================ 93404 Info: useSync: 1 useProxySync: 0 PRESSURE: 48761000 -174.678 202.198 -33.0781 202.198 352.384 -117.198 -33.0781 -117.198 -228.59 GPRESSURE: 48761000 -283.695 184.962 35.341 386.075 432.821 -66.4584 -11.1893 -24.2868 -149.933 PRESSAVG: 48761000 -58.7803 61.1789 -36.7441 61.1789 51.2299 -10.8418 -36.7441 -10.8418 -26.5553 GPRESSAVG: 48761000 -58.7048 61.2932 -37.656 61.675 52.7368 -11.0128 -34.7342 -11.2877 -29.3642 TIMING: 48761000 CPU: 93402.1, 0.00931997/step Wall: 93402.1, 0.00931997/step, 3.20762 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48761000 1893.8664 10566.8253 6853.4132 98.5778 -81716.7582 732.5999 0.0000 0.0000 24601.7836 -36969.6921 312.6427 -61571.4757 -36790.2942 311.0751 -16.9612 -0.2689 350312.2973 -11.3685 -11.7774 PRESSURE: 48761500 -87.9559 199.126 -85.7898 199.126 -107.467 165.403 -85.7898 165.403 -108.914 GPRESSURE: 48761500 33.3206 264.51 -187.581 133.472 -47.7941 133.795 -18.5559 197.812 -267.23 PRESSAVG: 48761500 -20.6874 -13.6697 7.03925 -13.6697 48.8122 -8.69612 7.03925 -8.69612 11.0076 GPRESSAVG: 48761500 -21.5486 -12.3037 8.23603 -15.6631 48.6319 -11.1865 6.21915 -8.38201 10.4091 TIMING: 48761500 CPU: 93406.7, 0.00927947/step Wall: 93406.7, 0.00927947/step, 3.19239 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48761500 1979.6676 10361.8250 6814.2094 109.8656 -81694.8303 862.9160 0.0000 0.0000 24249.4846 -37316.8621 308.1656 -61566.3467 -37135.2086 310.5256 -101.4455 -93.9010 350168.0512 13.0442 12.4975 PRESSURE: 48762000 39.3045 21.4167 -143.823 21.4167 -336.123 -62.3368 -143.823 -62.3368 135.042 GPRESSURE: 48762000 -3.70386 204.653 20.0098 16.3253 -269.682 -84.5546 -40.7134 105.415 163.102 PRESSAVG: 48762000 -27.5593 58.1731 43.47 58.1731 53.8235 -36.5151 43.47 -36.5151 13.0717 GPRESSAVG: 48762000 -27.302 58.4621 44.7316 59.0497 53.8886 -33.9851 45.8146 -35.1635 13.023 TIMING: 48762000 CPU: 93411.3, 0.00918757/step Wall: 93411.3, 0.00918757/step, 3.1595 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48762000 1917.6670 10310.6560 6868.6529 92.2583 -81494.5292 569.4833 0.0000 0.0000 24647.9546 -37087.8571 313.2294 -61735.8117 -36901.3844 309.7591 -53.9255 -36.7615 350351.6736 13.1120 13.2032 PRESSURE: 48762500 -57.0209 -65.8834 45.0404 -65.8834 -120.796 -127.206 45.0404 -127.206 195.806 GPRESSURE: 48762500 -34.2178 56.3802 66.6716 -226.53 -162.138 -112.89 37.5767 -15.9222 222.105 PRESSAVG: 48762500 -3.69448 85.5073 -23.309 85.5073 -6.78498 52.8992 -23.309 52.8992 9.76521 GPRESSAVG: 48762500 -3.81201 85.1627 -24.0155 85.6975 -5.0156 53.0412 -24.174 54.3617 9.20958 TIMING: 48762500 CPU: 93416, 0.00926102/step Wall: 93416, 0.00926102/step, 3.18347 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48762500 1914.1005 10495.1192 6899.9103 93.8456 -81255.3626 640.5589 0.0000 0.0000 24364.0274 -36847.8007 309.6212 -61211.8281 -36668.1146 311.1188 5.9963 8.5830 350123.1772 -0.2381 0.1273 LDB: ============= START OF LOAD BALANCING ============== 93418.4 LDB: ============== END OF LOAD BALANCING =============== 93418.4 LDB: =============== DONE WITH MIGRATION ================ 93418.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93418.8 LDB: Largest compute 3083 load 0.042627 is 13.0% of average load 0.327886 LDB: Average compute 0.011213 is 3.4% of average load 0.327886 LDB: TIME 93418.8 LOAD: AVG 0.327886 MAX 0.353097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93418.8 LOAD: AVG 0.327886 MAX 0.353097 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93418.8 LOAD: AVG 0.327886 MAX 0.345213 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93418.8 LDB: =============== DONE WITH MIGRATION ================ 93418.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48763000 6.75204 -144.87 -586.736 -144.87 228.266 -70.7581 -586.736 -70.7581 -236.931 GPRESSURE: 48763000 89.5454 -36.7472 -511.845 -204.256 204.475 -145.493 -444.729 -118.121 -178.326 PRESSAVG: 48763000 2.03445 -7.77059 -31.8955 -7.77059 4.86744 37.2615 -31.8955 37.2615 14.8278 GPRESSAVG: 48763000 2.94444 -8.59495 -30.2227 -9.15837 3.97959 36.6033 -32.1436 37.0434 12.7352 TIMING: 48763000 CPU: 93420.6, 0.00923116/step Wall: 93420.6, 0.00923116/step, 3.17193 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48763000 1906.9578 10422.4511 6871.9076 79.1752 -81142.7169 490.3549 0.0000 0.0000 24267.7336 -37104.1368 308.3975 -61371.8704 -36928.6695 309.9236 -0.6379 38.5650 351104.5758 7.2432 6.5531 PRESSURE: 48763500 -89.4013 157.753 84.2169 157.753 -2.08481 106.742 84.2169 106.742 -0.0176902 GPRESSURE: 48763500 -16.451 126.609 -56.9759 49.2915 12.1441 -137.056 207.196 168.844 -27.8918 PRESSAVG: 48763500 -40.6016 -24.5785 -36.3575 -24.5785 56.0724 -11.6751 -36.3575 -11.6751 -14.4827 GPRESSAVG: 48763500 -41.907 -24.2631 -36.6015 -24.367 56.6422 -12.5987 -37.2736 -10.5699 -15.5752 TIMING: 48763500 CPU: 93425.2, 0.00920817/step Wall: 93425.2, 0.00920817/step, 3.16275 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48763500 1856.3745 10409.7777 6866.2627 84.5660 -81288.4635 690.1630 0.0000 0.0000 24436.7077 -36944.6119 310.5449 -61381.3195 -36756.4161 310.0155 -30.5013 -10.7329 350776.6106 0.3293 -0.2800 PRESSURE: 48764000 -116.411 -217.733 263.616 -217.733 222.15 56.8332 263.616 56.8332 514.507 GPRESSURE: 48764000 -2.70977 -361.543 194.871 -194.827 174.636 -43.3273 264.597 109.735 497.971 PRESSAVG: 48764000 6.30044 -4.8179 -21.9738 -4.8179 17.8334 -26.6704 -21.9738 -26.6704 -21.9574 GPRESSAVG: 48764000 6.32015 -4.98921 -20.9022 -3.50759 19.2362 -26.8932 -21.2307 -27.82 -22.6515 TIMING: 48764000 CPU: 93429.8, 0.00920446/step Wall: 93429.8, 0.00920446/step, 3.1602 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48764000 1921.2788 10483.4354 6915.6006 88.0171 -81724.8616 846.7971 0.0000 0.0000 24690.0575 -36779.6751 313.7645 -61469.7326 -36611.2766 310.5024 206.7489 223.2989 350135.6547 0.7255 0.9683 LDB: ============= START OF LOAD BALANCING ============== 93433.2 LDB: ============== END OF LOAD BALANCING =============== 93433.2 LDB: =============== DONE WITH MIGRATION ================ 93433.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93433.5 LDB: Largest compute 3084 load 0.045442 is 13.9% of average load 0.327345 LDB: Average compute 0.011203 is 3.4% of average load 0.327345 LDB: TIME 93433.5 LOAD: AVG 0.327345 MAX 0.356014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93433.5 LOAD: AVG 0.327345 MAX 0.356014 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93433.5 LOAD: AVG 0.327345 MAX 0.345048 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93433.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93433.6 PRESSURE: 48764500 -264.835 189.644 -129.619 189.644 358.873 -173.422 -129.619 -173.422 -219.154 GPRESSURE: 48764500 -218.062 130.359 32.0175 276.724 318.843 -143.312 -230.779 -21.7865 -165.694 PRESSAVG: 48764500 -4.25476 8.28358 21.7788 8.28358 -13.3904 -62.609 21.7788 -62.609 -7.11507 GPRESSAVG: 48764500 -3.90178 6.28658 21.8469 8.57421 -14.4386 -61.2375 21.5061 -60.3433 -5.96299 TIMING: 48764500 CPU: 93434.4, 0.00925222/step Wall: 93434.4, 0.00925222/step, 3.17531 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48764500 1911.5194 10477.1756 6844.2961 82.2222 -81454.5682 699.1679 0.0000 0.0000 24460.9049 -36979.2821 310.8524 -61440.1871 -36790.1355 310.9729 -41.7052 -21.6377 350765.9097 -8.2534 -8.1011 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 -634.671 25.6668 -202.138 25.6668 318.104 110.175 -202.138 110.175 -629.208 GPRESSURE: 48765000 -421.615 249.023 -112.784 -173.969 119.849 75.9107 -216.335 26.2395 -576.132 PRESSAVG: 48765000 6.7905 2.834 -35.2976 2.834 57.4341 -33.9874 -35.2976 -33.9874 -13.8058 GPRESSAVG: 48765000 3.45639 2.71924 -33.9676 2.58562 57.5747 -33.442 -35.245 -33.9129 -13.8714 TIMING: 48765000 CPU: 93439.1, 0.00929297/step Wall: 93439.1, 0.00929297/step, 3.188 hours remaining, 3950.980469 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: 48765000 1975.1808 10413.0317 6915.7892 100.7489 -81402.3657 622.1899 0.0000 0.0000 24440.0293 -36935.3960 310.5871 -61375.4253 -36756.1958 309.8940 -315.2580 -292.6330 350203.1141 16.8063 15.7199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48765000 PRESSURE: 48765500 198.128 -167.422 -144.64 -167.422 -181.906 27.5203 -144.64 27.5203 -220.216 GPRESSURE: 48765500 240.811 -126.387 -118.718 -180.585 -158.371 -17.1427 -130.317 241.034 -221.976 PRESSAVG: 48765500 18.8468 -30.2355 -80.4291 -30.2355 37.8415 -22.6284 -80.4291 -22.6284 5.00393 GPRESSAVG: 48765500 19.8692 -30.2688 -77.5767 -28.6519 36.8827 -21.823 -83.9441 -22.2997 5.24048 TIMING: 48765500 CPU: 93443.7, 0.00924939/step Wall: 93443.7, 0.00924939/step, 3.17177 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48765500 1862.7462 10450.7668 6898.0026 88.4596 -81163.9986 500.2404 0.0000 0.0000 24453.7332 -36910.0497 310.7612 -61363.7830 -36721.8898 310.9404 -67.9979 -46.5119 352054.3529 20.5641 20.6641 LDB: ============= START OF LOAD BALANCING ============== 93448 LDB: ============== END OF LOAD BALANCING =============== 93448 LDB: =============== DONE WITH MIGRATION ================ 93448 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93448.4 LDB: Largest compute 3084 load 0.045746 is 13.9% of average load 0.329022 LDB: Average compute 0.011217 is 3.4% of average load 0.329022 LDB: TIME 93448.4 LOAD: AVG 0.329022 MAX 0.351516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93448.4 LOAD: AVG 0.329022 MAX 0.351516 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93448.4 LOAD: AVG 0.329022 MAX 0.345546 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93448.4 LDB: =============== DONE WITH MIGRATION ================ 93448.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48766000 -517.22 -106.862 109.039 -106.862 -139.488 -40.8168 109.039 -40.8168 -381.144 GPRESSURE: 48766000 -487.367 -20.1995 45.9711 -208.186 -52.7072 -150.873 7.15824 -125.286 -414.944 PRESSAVG: 48766000 3.58714 -25.1767 -10.6137 -25.1767 -10.0024 -56.2968 -10.6137 -56.2968 5.92765 GPRESSAVG: 48766000 5.1135 -25.3026 -10.8359 -25.7586 -10.2951 -55.9402 -10.9218 -57.0099 4.81248 TIMING: 48766000 CPU: 93448.3, 0.00925126/step Wall: 93448.3, 0.00925126/step, 3.17113 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48766000 1975.3897 10454.3905 6914.1196 89.7153 -81150.1469 383.5609 0.0000 0.0000 24463.1069 -36869.8640 310.8803 -61332.9708 -36697.7440 310.1586 -345.9505 -318.3394 350105.6478 -0.1625 -0.1230 PRESSURE: 48766500 -106.242 241.39 138.931 241.39 -159.828 655.844 138.931 655.844 -360.296 GPRESSURE: 48766500 -74.6369 267.064 150.485 -5.0385 -158.049 682.296 67.2851 551.209 -382.096 PRESSAVG: 48766500 -51.571 -14.0909 -51.5905 -14.0909 77.889 57.2732 -51.5905 57.2732 -19.6535 GPRESSAVG: 48766500 -50.1479 -14.2091 -52.2496 -12.714 78.7218 56.4907 -50.6099 56.6675 -19.6823 TIMING: 48766500 CPU: 93452.9, 0.00922849/step Wall: 93452.9, 0.00922849/step, 3.16204 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48766500 1938.0063 10417.9207 6892.5657 93.7330 -81182.7674 517.4109 0.0000 0.0000 24407.5031 -36915.6277 310.1737 -61323.1308 -36739.1781 310.4450 -208.7886 -204.9270 351370.1994 2.2215 2.9639 PRESSURE: 48767000 113.037 -52.6176 -227.848 -52.6176 95.7041 -164.87 -227.848 -164.87 689.298 GPRESSURE: 48767000 116.586 -51.5144 -320.75 -17.597 120.147 -237.703 -237.506 -294.606 696.15 PRESSAVG: 48767000 71.4792 -17.9991 -14.6595 -17.9991 -31.2952 54.0864 -14.6595 54.0864 3.42537 GPRESSAVG: 48767000 70.1246 -19.2771 -13.3096 -17.5035 -29.8745 55.8559 -13.6514 55.4344 3.82078 TIMING: 48767000 CPU: 93457.5, 0.00922888/step Wall: 93457.5, 0.00922888/step, 3.16089 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48767000 1879.9610 10379.7270 6868.8616 98.7559 -81351.3675 674.1956 0.0000 0.0000 24477.7891 -36972.0774 311.0669 -61449.8665 -36785.8007 310.3165 299.3465 310.9611 350301.6916 14.5364 14.6903 LDB: ============= START OF LOAD BALANCING ============== 93462.7 LDB: ============== END OF LOAD BALANCING =============== 93462.7 LDB: =============== DONE WITH MIGRATION ================ 93462.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93463.1 LDB: Largest compute 3084 load 0.043537 is 13.2% of average load 0.330431 LDB: Average compute 0.011245 is 3.4% of average load 0.330431 LDB: TIME 93463.1 LOAD: AVG 0.330431 MAX 0.354064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93463.1 LOAD: AVG 0.330431 MAX 0.354064 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93463.1 LOAD: AVG 0.330431 MAX 0.34835 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93463.1 LDB: =============== DONE WITH MIGRATION ================ 93463.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48767500 -216.132 71.5676 -176.186 71.5676 105.464 207.169 -176.186 207.169 0.699252 GPRESSURE: 48767500 -239.505 -99.071 -66.7894 -79.1122 88.236 237.547 132.678 189.792 48.3704 PRESSAVG: 48767500 54.435 40.9133 -37.2517 40.9133 -66.2486 30.4895 -37.2517 30.4895 27.4363 GPRESSAVG: 48767500 56.6638 42.6028 -36.3499 37.8144 -67.8709 31.1523 -36.781 30.375 26.4578 TIMING: 48767500 CPU: 93462.1, 0.00921638/step Wall: 93462.1, 0.00921638/step, 3.15533 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48767500 1910.3156 10431.4912 6897.0461 90.9018 -81087.6757 505.7317 0.0000 0.0000 24327.7168 -36924.4725 309.1598 -61252.1893 -36739.7600 309.7473 -36.6563 -34.2995 350551.5507 5.2076 5.0836 PRESSURE: 48768000 600.573 32.5293 -97.8053 32.5293 6.73456 -108.613 -97.8053 -108.613 -20.2587 GPRESSURE: 48768000 516.084 -204.555 -97.2416 70.1917 -17.0584 -217.675 104.985 -181.138 171.47 PRESSAVG: 48768000 21.9757 -66.3169 74.3183 -66.3169 -43.3256 -14.268 74.3183 -14.268 6.54072 GPRESSAVG: 48768000 21.2561 -67.8084 76.9457 -65.3409 -43.1659 -12.6015 74.5953 -13.9052 7.93947 TIMING: 48768000 CPU: 93466.8, 0.00922781/step Wall: 93466.8, 0.00922781/step, 3.15796 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48768000 1909.1406 10300.1957 6852.6046 83.8187 -81277.3114 671.4787 0.0000 0.0000 24503.7529 -36956.3201 311.3969 -61460.0730 -36774.1394 310.5647 195.6828 223.4983 351825.6126 -4.9364 -4.6568 PRESSURE: 48768500 19.7324 -39.5357 90.7666 -39.5357 -287.277 206.604 90.7666 206.604 -162.797 GPRESSURE: 48768500 -18.2775 -11.7102 -1.33523 -202.934 -167.135 90.5132 341.037 95.2954 -200.833 PRESSAVG: 48768500 -2.17618 -25.0619 6.67837 -25.0619 -47.7248 -15.3108 6.67837 -15.3108 -16.03 GPRESSAVG: 48768500 -1.36944 -24.6887 5.34087 -24.5804 -48.2172 -16.5308 6.52088 -14.758 -16.1521 TIMING: 48768500 CPU: 93471.4, 0.00921552/step Wall: 93471.4, 0.00921552/step, 3.15248 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48768500 1929.2215 10588.0884 6840.2047 87.7247 -81074.4767 298.8952 0.0000 0.0000 24417.4204 -36912.9217 310.2998 -61330.3421 -36736.4923 310.2973 -143.4471 -128.7485 350145.3972 -21.9770 -21.9129 LDB: ============= START OF LOAD BALANCING ============== 93477.5 LDB: ============== END OF LOAD BALANCING =============== 93477.5 LDB: =============== DONE WITH MIGRATION ================ 93477.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93477.9 LDB: Largest compute 3083 load 0.046403 is 14.1% of average load 0.329124 LDB: Average compute 0.011248 is 3.4% of average load 0.329124 LDB: TIME 93477.9 LOAD: AVG 0.329124 MAX 0.347822 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93477.9 LOAD: AVG 0.329124 MAX 0.347822 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93477.9 LOAD: AVG 0.329124 MAX 0.346186 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93477.9 LDB: =============== DONE WITH MIGRATION ================ 93477.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48769000 0.192281 -140.256 363.217 -140.256 352.522 -56.7718 363.217 -56.7718 206.905 GPRESSURE: 48769000 95.6379 -147.717 352.761 -286.963 227.78 174.782 363.424 6.16217 162.667 PRESSAVG: 48769000 -24.5973 -40.2108 0.368886 -40.2108 60.8793 -53.6238 0.368886 -53.6238 5.86952 GPRESSAVG: 48769000 -26.1387 -41.8857 -0.249995 -39.3312 59.631 -52.2316 0.118296 -53.0482 5.04989 TIMING: 48769000 CPU: 93476, 0.00923985/step Wall: 93476, 0.00923985/step, 3.15952 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48769000 1915.7595 10389.0893 6887.8056 93.8921 -81601.9044 820.0812 0.0000 0.0000 24494.4307 -37000.8458 311.2784 -61495.2765 -36823.4584 311.2656 186.5397 162.0282 350489.6625 14.0505 12.8474 PRESSURE: 48769500 439.062 207.797 167.571 207.797 -221.8 -294.375 167.571 -294.375 -144.366 GPRESSURE: 48769500 194.891 118.114 213.764 144.713 -174.087 -300.194 156.917 -321.149 88.6471 PRESSAVG: 48769500 -20.1095 13.7753 -43.8007 13.7753 32.5155 -48.1925 -43.8007 -48.1925 -3.41066 GPRESSAVG: 48769500 -17.9178 15.3184 -43.237 11.9685 33.3194 -49.8695 -41.9456 -50.2802 -1.43349 TIMING: 48769500 CPU: 93480.6, 0.00923868/step Wall: 93480.6, 0.00923868/step, 3.15783 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48769500 1907.0968 10442.3622 6849.3071 95.2794 -81290.7018 593.7582 0.0000 0.0000 24376.7187 -37026.1794 309.7825 -61402.8981 -36853.8336 310.5460 24.2987 36.4837 350089.3078 2.9985 4.6560 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 -75.5319 -285.808 68.0178 -285.808 -464.666 236.442 68.0178 236.442 -514.527 GPRESSURE: 48770000 -85.2717 -191.684 -0.552543 -152.386 -400.706 222.587 -135.83 69.0589 -494.325 PRESSAVG: 48770000 -20.4908 -13.8541 44.4888 -13.8541 22.9482 -62.1075 44.4888 -62.1075 -2.0295 GPRESSAVG: 48770000 -18.9143 -15.4419 45.2632 -11.5074 22.5606 -61.7851 42.964 -61.8305 -2.44666 TIMING: 48770000 CPU: 93485.3, 0.00930289/step Wall: 93485.3, 0.00930289/step, 3.17849 hours remaining, 3950.980469 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: 48770000 1922.6479 10384.0925 6890.8888 93.1392 -81330.4097 578.9120 0.0000 0.0000 24521.2518 -36939.4775 311.6193 -61460.7293 -36753.9862 310.8308 -351.5747 -326.7673 350420.5262 0.1426 0.3999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48770000 PRESSURE: 48770500 -234.946 65.4685 300.953 65.4685 -382.566 68.0988 300.953 68.0988 -373.978 GPRESSURE: 48770500 -241.501 148.657 346.603 19.2792 -337.714 0.650819 123.151 -78.2776 -366.542 PRESSAVG: 48770500 56.6093 -49.8066 8.21084 -49.8066 -14.1868 -44.0774 8.21084 -44.0774 2.80168 GPRESSAVG: 48770500 57.1909 -51.566 8.16794 -50.5886 -13.8147 -42.735 9.74169 -44.5473 3.0671 TIMING: 48770500 CPU: 93489.9, 0.00930973/step Wall: 93489.9, 0.00930973/step, 3.17953 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48770500 1939.0624 10456.9789 6827.0187 94.0356 -81351.9177 435.1242 0.0000 0.0000 24291.6420 -37308.0560 308.7013 -61599.6980 -37127.7778 310.3596 -330.4963 -315.2524 349247.5684 15.0747 15.4811 LDB: ============= START OF LOAD BALANCING ============== 93492.4 LDB: ============== END OF LOAD BALANCING =============== 93492.4 LDB: =============== DONE WITH MIGRATION ================ 93492.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93492.7 LDB: Largest compute 3084 load 0.048014 is 14.6% of average load 0.329778 LDB: Average compute 0.011243 is 3.4% of average load 0.329778 LDB: TIME 93492.7 LOAD: AVG 0.329778 MAX 0.352547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93492.8 LOAD: AVG 0.329778 MAX 0.352547 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93492.8 LOAD: AVG 0.329778 MAX 0.347596 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93492.8 LDB: =============== DONE WITH MIGRATION ================ 93492.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48771000 -592.363 328.683 -167.693 328.683 -499.327 2.0501 -167.693 2.0501 75.6215 GPRESSURE: 48771000 -533.073 288.987 -215.167 282.588 -552.578 -28.6362 -233.428 79.452 132.197 PRESSAVG: 48771000 -4.62246 -43.7459 79.3411 -43.7459 23.3158 -5.59733 79.3411 -5.59733 -2.74785 GPRESSAVG: 48771000 -3.63269 -42.76 78.4672 -44.5987 22.8682 -6.75722 79.7071 -4.51036 -3.20681 TIMING: 48771000 CPU: 93494.5, 0.00926168/step Wall: 93494.5, 0.00926168/step, 3.16183 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48771000 1883.6771 10417.1640 6840.3404 97.5709 -81160.7418 386.3095 0.0000 0.0000 24143.0334 -37392.6465 306.8128 -61535.6800 -37227.1748 308.8362 -338.6893 -317.8184 351351.3626 5.3152 5.3429 PRESSURE: 48771500 -164.545 -34.3715 -51.2985 -34.3715 347.634 -239.841 -51.2985 -239.841 219.446 GPRESSURE: 48771500 -84.5395 -212.831 -119.467 112.066 290.6 -101.207 70.6846 -6.28664 163.697 PRESSAVG: 48771500 -7.0368 -4.20058 -36.8521 -4.20058 37.5713 -10.8354 -36.8521 -10.8354 -18.7272 GPRESSAVG: 48771500 -6.99748 -6.42688 -35.7545 -5.29251 38.0632 -10.1821 -38.6841 -11.6571 -19.5089 TIMING: 48771500 CPU: 93499.2, 0.00935042/step Wall: 93499.2, 0.00935042/step, 3.19083 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48771500 1936.0994 10415.1853 6865.5863 98.5467 -81432.3328 653.9485 0.0000 0.0000 24471.5835 -36991.3830 310.9881 -61462.9665 -36813.5749 309.5736 134.1786 123.2523 350145.3101 3.9358 3.8523 PRESSURE: 48772000 143.663 -17.0118 -208.999 -17.0118 -466.876 -359.535 -208.999 -359.535 159.009 GPRESSURE: 48772000 53.829 44.847 -167.963 52.7863 -219.793 -303.488 -52.1509 -250.38 135.429 PRESSAVG: 48772000 -64.5566 -22.7664 16.3382 -22.7664 53.0912 -12.3019 16.3382 -12.3019 -12.0358 GPRESSAVG: 48772000 -61.3834 -22.4581 15.7178 -22.8823 54.048 -13.5122 17.6319 -12.0315 -13.1347 TIMING: 48772000 CPU: 93503.8, 0.00922718/step Wall: 93503.8, 0.00922718/step, 3.14749 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48772000 1914.6005 10421.1564 6846.0833 90.2670 -81518.2739 690.1848 0.0000 0.0000 24487.5424 -37068.4395 311.1909 -61555.9820 -36889.0623 311.6480 -54.7347 -10.1784 350691.5532 -7.8337 -6.8234 LDB: ============= START OF LOAD BALANCING ============== 93507.2 LDB: ============== END OF LOAD BALANCING =============== 93507.2 LDB: =============== DONE WITH MIGRATION ================ 93507.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93507.6 LDB: Largest compute 3083 load 0.044216 is 13.4% of average load 0.329195 LDB: Average compute 0.011241 is 3.4% of average load 0.329195 LDB: TIME 93507.6 LOAD: AVG 0.329195 MAX 0.353109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93507.6 LOAD: AVG 0.329195 MAX 0.353109 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93507.6 LOAD: AVG 0.329195 MAX 0.34675 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93507.6 LDB: =============== DONE WITH MIGRATION ================ 93507.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48772500 -120.181 -143.025 -358.674 -143.025 4.1536 -368.793 -358.674 -368.793 -66.5094 GPRESSURE: 48772500 -13.4871 135.999 -382.495 -257.634 63.0707 -180.732 -595.967 -408.186 -217.077 PRESSAVG: 48772500 -33.0653 -19.0618 -12.2096 -19.0618 39.9067 -7.28975 -12.2096 -7.28975 -0.726101 GPRESSAVG: 48772500 -33.3281 -17.7614 -9.74201 -17.8322 41.0696 -6.39388 -13.4197 -7.62382 -0.506214 TIMING: 48772500 CPU: 93508.4, 0.00922533/step Wall: 93508.4, 0.00922533/step, 3.14558 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48772500 1960.7131 10527.3940 6872.0847 88.2815 -81671.9297 770.0843 0.0000 0.0000 24450.0498 -37003.3223 310.7144 -61453.3721 -36820.6295 311.0228 -60.8457 -55.8311 350609.8801 2.0384 2.4118 PRESSURE: 48773000 -12.912 172.165 67.4272 172.165 61.7859 -93.2229 67.4272 -93.2229 -506.975 GPRESSURE: 48773000 -91.8531 208.298 93.9 265.127 75.9063 -50.5373 127.583 -88.0401 -388.557 PRESSAVG: 48773000 -8.87047 61.8972 -69.783 61.8972 18.438 20.8364 -69.783 20.8364 -10.6871 GPRESSAVG: 48773000 -9.84191 61.1731 -69.8888 59.3554 19.868 18.9762 -70.4087 18.9323 -10.8198 TIMING: 48773000 CPU: 93513.1, 0.00924239/step Wall: 93513.1, 0.00924239/step, 3.15011 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48773000 1906.5889 10338.3943 6840.9094 97.5175 -81590.9392 618.9055 0.0000 0.0000 24414.4976 -37374.1259 310.2626 -61788.6235 -37186.1393 310.2176 -152.7004 -134.8346 348671.6608 -0.3732 -0.2646 PRESSURE: 48773500 274.353 -141.751 -8.98792 -141.751 530.094 206.477 -8.98792 206.477 178.165 GPRESSURE: 48773500 380.592 -94.8784 -97.0961 -208.604 608.578 236.184 -36.9199 247.452 66.4701 PRESSAVG: 48773500 -16.8958 24.8449 22.0849 24.8449 22.1719 6.01451 22.0849 6.01451 16.4623 GPRESSAVG: 48773500 -15.9861 26.3845 22.1621 24.4185 23.246 5.07007 22.6578 9.59905 16.8279 TIMING: 48773500 CPU: 93517.7, 0.00934706/step Wall: 93517.7, 0.00934706/step, 3.18449 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48773500 1887.6139 10363.2829 6910.1117 106.3941 -81763.1815 822.3970 0.0000 0.0000 24315.4072 -37357.9747 309.0034 -61673.3819 -37177.7398 308.8571 327.5373 351.8799 348862.1539 7.2461 8.0293 LDB: ============= START OF LOAD BALANCING ============== 93522.1 LDB: ============== END OF LOAD BALANCING =============== 93522.1 LDB: =============== DONE WITH MIGRATION ================ 93522.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93522.4 LDB: Largest compute 454 load 0.041462 is 12.6% of average load 0.329629 LDB: Average compute 0.011259 is 3.4% of average load 0.329629 LDB: TIME 93522.5 LOAD: AVG 0.329629 MAX 0.354033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93522.5 LOAD: AVG 0.329629 MAX 0.354033 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93522.5 LOAD: AVG 0.329629 MAX 0.347484 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93522.5 LDB: =============== DONE WITH MIGRATION ================ 93522.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48774000 734.795 -336.202 385.663 -336.202 -296.061 84.7923 385.663 84.7923 286.362 GPRESSURE: 48774000 849.515 -350.335 359.46 -204.858 -303.037 289.293 324.449 171.958 255.029 PRESSAVG: 48774000 -17.2631 45.9563 -57.4336 45.9563 15.7965 -31.5349 -57.4336 -31.5349 37.7542 GPRESSAVG: 48774000 -18.1475 44.7627 -59.131 46.281 17.2521 -30.2929 -58.6322 -33.622 37.8128 TIMING: 48774000 CPU: 93522.4, 0.00935456/step Wall: 93522.4, 0.00935456/step, 3.18575 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48774000 1896.6122 10498.5340 6890.9822 84.4893 -81593.4196 723.7520 0.0000 0.0000 24593.0514 -36905.9984 312.5317 -61499.0499 -36735.0077 310.2416 241.6988 267.1691 349311.7076 12.0959 12.3058 PRESSURE: 48774500 314.904 228.637 44.8501 228.637 67.0074 32.465 44.8501 32.465 235.763 GPRESSURE: 48774500 172.055 227.196 81.37 313.916 222.777 117.483 106.392 -15.6371 244.237 PRESSAVG: 48774500 16.4469 21.0242 -16.2555 21.0242 -40.908 33.4395 -16.2555 33.4395 -19.8314 GPRESSAVG: 48774500 16.4348 22.8359 -16.2918 17.9417 -39.6468 32.4135 -15.7408 34.3502 -19.301 TIMING: 48774500 CPU: 93527.1, 0.00934801/step Wall: 93527.1, 0.00934801/step, 3.18222 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48774500 1891.5439 10404.6612 6932.7373 86.9579 -81363.4829 728.2928 0.0000 0.0000 24260.3265 -37058.9633 308.3034 -61319.2898 -36878.5220 310.4128 205.8918 213.0228 350975.6257 -14.7642 -14.1710 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 493.496 233.69 -291.617 233.69 170.409 26.9926 -291.617 26.9926 -419.286 GPRESSURE: 48775000 439.7 125.566 -176.908 106.89 223.689 -51.5915 -426.285 -52.2736 -373.781 PRESSAVG: 48775000 -76.0149 -30.1527 -20.9754 -30.1527 51.2064 6.75468 -20.9754 6.75468 -6.35086 GPRESSAVG: 48775000 -76.3296 -31.9225 -18.47 -29.6236 51.3228 5.32833 -20.4772 6.8555 -8.8768 TIMING: 48775000 CPU: 93531.7, 0.00925521/step Wall: 93531.7, 0.00925521/step, 3.14934 hours remaining, 3950.980469 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: 48775000 1874.9067 10475.7512 6842.9970 93.1914 -81697.2504 766.5220 0.0000 0.0000 24254.9996 -37388.8824 308.2357 -61643.8820 -37217.9353 308.8296 81.5397 96.5361 349970.4242 -10.3865 -11.2945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48775000 LDB: ============= START OF LOAD BALANCING ============== 93536.9 LDB: ============== END OF LOAD BALANCING =============== 93536.9 LDB: =============== DONE WITH MIGRATION ================ 93536.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93537.3 LDB: Largest compute 3084 load 0.044721 is 13.6% of average load 0.327767 LDB: Average compute 0.011216 is 3.4% of average load 0.327767 LDB: TIME 93537.3 LOAD: AVG 0.327767 MAX 0.350481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93537.3 LOAD: AVG 0.327767 MAX 0.350481 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93537.3 LOAD: AVG 0.327767 MAX 0.345509 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93537.3 LDB: =============== DONE WITH MIGRATION ================ 93537.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48775500 -421.016 28.5227 -229.242 28.5227 307.443 226.688 -229.242 226.688 137.454 GPRESSURE: 48775500 -321.127 43.0445 53.4095 -23.7909 338.899 125.943 -322.947 -19.4318 144.396 PRESSAVG: 48775500 -15.9595 46.7944 -11.9871 46.7944 3.29926 7.81575 -11.9871 7.81575 4.33085 GPRESSAVG: 48775500 -16.1598 47.6335 -14.0541 46.551 1.51774 8.77097 -9.60464 8.52688 4.72697 TIMING: 48775500 CPU: 93536.4, 0.00928278/step Wall: 93536.4, 0.00928278/step, 3.15744 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48775500 1933.3283 10478.3987 6874.6867 93.4383 -81508.7014 644.1407 0.0000 0.0000 24459.2353 -37025.4733 310.8311 -61484.7086 -36848.2440 309.3737 7.9601 54.0562 349797.0024 -2.7765 -3.3050 PRESSURE: 48776000 265.405 -97.9426 36.7219 -97.9426 -125.904 177.492 36.7219 177.492 417.257 GPRESSURE: 48776000 225.421 48.9206 40.0979 -60.7339 -36.472 86.6873 6.02005 193.653 409.592 PRESSAVG: 48776000 -121.561 66.889 8.04395 66.889 81.8129 -7.66237 8.04395 -7.66237 -18.4368 GPRESSAVG: 48776000 -121.34 67.3513 8.34791 66.9103 81.5008 -7.01727 4.87308 -7.18719 -21.8426 TIMING: 48776000 CPU: 93541, 0.00930481/step Wall: 93541, 0.00930481/step, 3.16364 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48776000 1898.4709 10372.4705 6919.6662 86.5401 -81285.4063 647.7655 0.0000 0.0000 24227.5298 -37132.9633 307.8866 -61360.4931 -36954.8335 309.5405 185.5860 199.5139 350256.2553 -19.3948 -20.5606 PRESSURE: 48776500 311.73 -238.698 170.389 -238.698 -674.661 -396.462 170.389 -396.462 -452.514 GPRESSURE: 48776500 204.239 -285.45 264.367 -203.268 -512.291 -323.751 133.836 -362.515 -424.173 PRESSAVG: 48776500 34.3476 75.1407 37.806 75.1407 47.1054 -7.18731 37.806 -7.18731 5.57456 GPRESSAVG: 48776500 32.9032 75.4519 38.2122 74.6874 45.9861 -7.21293 38.3842 -5.70497 6.6697 TIMING: 48776500 CPU: 93545.7, 0.00935683/step Wall: 93545.7, 0.00935683/step, 3.18002 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48776500 1925.9246 10482.3645 6863.1960 85.4594 -81320.5785 504.6624 0.0000 0.0000 24211.3354 -37247.6364 307.6808 -61458.9718 -37074.9426 309.4770 -271.8149 -244.0749 348847.1728 29.0092 28.5197 LDB: ============= START OF LOAD BALANCING ============== 93551.9 LDB: ============== END OF LOAD BALANCING =============== 93551.9 LDB: =============== DONE WITH MIGRATION ================ 93551.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93552.2 LDB: Largest compute 3084 load 0.045879 is 13.9% of average load 0.330221 LDB: Average compute 0.011237 is 3.4% of average load 0.330221 LDB: TIME 93552.2 LOAD: AVG 0.330221 MAX 0.354395 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93552.3 LOAD: AVG 0.330221 MAX 0.354395 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93552.3 LOAD: AVG 0.330221 MAX 0.347978 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93552.3 LDB: =============== DONE WITH MIGRATION ================ 93552.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48777000 534.648 -23.7107 -372.09 -23.7107 415.534 -32.3058 -372.09 -32.3058 967.689 GPRESSURE: 48777000 533.728 -176.378 -483.718 -91.1431 528.117 -78.4303 -214.008 21.4961 864.798 PRESSAVG: 48777000 -47.8346 -14.5207 19.9317 -14.5207 -1.18774 -65.175 19.9317 -65.175 19.2153 GPRESSAVG: 48777000 -46.7527 -15.5417 19.8 -12.1272 -1.52003 -64.9526 18.6974 -65.3273 18.8579 TIMING: 48777000 CPU: 93550.4, 0.00933171/step Wall: 93550.4, 0.00933171/step, 3.17019 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48777000 1870.1639 10351.4364 6893.7700 93.2617 -81630.6917 706.3152 0.0000 0.0000 24355.6117 -37360.1329 309.5143 -61715.7446 -37187.8739 308.2712 639.2902 642.2144 348203.6483 -9.9357 -9.8049 PRESSURE: 48777500 -498.37 75.1569 80.7667 75.1569 -492.622 -129.092 80.7667 -129.092 169.955 GPRESSURE: 48777500 -349.864 197.751 143.065 170.913 -397.885 -38.3561 1.6761 -61.0822 20.6517 PRESSAVG: 48777500 -33.1411 57.9158 -10.232 57.9158 -26.3601 -26.5694 -10.232 -26.5694 -30.6564 GPRESSAVG: 48777500 -33.1037 57.7883 -11.7242 58.9329 -28.3731 -25.8771 -8.46257 -27.5317 -31.9639 TIMING: 48777500 CPU: 93555, 0.00928749/step Wall: 93555, 0.00928749/step, 3.15388 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48777500 1894.5274 10523.4429 6873.6346 101.0673 -81356.4269 518.1702 0.0000 0.0000 24563.6671 -36881.9175 312.1583 -61445.5845 -36699.4021 309.7629 -273.6791 -242.3658 350142.4193 -30.0525 -31.1469 PRESSURE: 48778000 295.727 148.106 -379.054 148.106 28.4816 -128.122 -379.054 -128.122 -108.727 GPRESSURE: 48778000 198.329 112.406 -262.282 -13.4823 77.2851 -12.3392 -310.897 -101.387 -1.51615 PRESSAVG: 48778000 13.8448 -80.312 3.3559 -80.312 -20.3315 17.114 3.3559 17.114 4.7945 GPRESSAVG: 48778000 16.1118 -80.2172 2.42853 -79.7885 -22.6727 19.0805 2.78553 18.5065 5.85908 TIMING: 48778000 CPU: 93559.6, 0.00926094/step Wall: 93559.6, 0.00926094/step, 3.14357 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48778000 1886.8229 10487.7027 6869.2283 90.4233 -81340.0569 700.9412 0.0000 0.0000 24388.3675 -36916.5711 309.9305 -61304.9385 -36740.2926 309.9126 71.8271 91.3660 351750.4009 -0.5641 -0.2339 PRESSURE: 48778500 -241.512 -309.218 -22.0194 -309.218 -477.504 79.8891 -22.0194 79.8891 20.4619 GPRESSURE: 48778500 -147.613 -442.647 -129.116 -407.373 -361.042 59.8832 -61.9097 145.001 -86.7258 PRESSAVG: 48778500 50.759 -20.3436 -54.4585 -20.3436 -41.0057 28.396 -54.4585 28.396 9.79512 GPRESSAVG: 48778500 52.1011 -18.8778 -52.891 -21.6615 -39.9167 28.7489 -53.5368 27.1859 9.21732 TIMING: 48778500 CPU: 93564.3, 0.00927971/step Wall: 93564.3, 0.00927971/step, 3.14866 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48778500 1922.9747 10424.0940 6940.1984 93.2475 -81207.4431 531.5012 0.0000 0.0000 24600.0503 -36695.3770 312.6206 -61295.4273 -36522.0206 311.3648 -232.8514 -198.4604 351276.1427 6.5161 7.1339 LDB: ============= START OF LOAD BALANCING ============== 93566.7 LDB: ============== END OF LOAD BALANCING =============== 93566.7 LDB: =============== DONE WITH MIGRATION ================ 93566.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93567.1 LDB: Largest compute 3084 load 0.043783 is 13.3% of average load 0.328902 LDB: Average compute 0.011197 is 3.4% of average load 0.328902 LDB: TIME 93567.1 LOAD: AVG 0.328902 MAX 0.355843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93567.1 LOAD: AVG 0.328902 MAX 0.355843 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93567.1 LOAD: AVG 0.328902 MAX 0.346622 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93567.1 LDB: =============== DONE WITH MIGRATION ================ 93567.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48779000 -362.629 153.276 -17.179 153.276 584.778 236.187 -17.179 236.187 -853.354 GPRESSURE: 48779000 -293.502 290.395 -2.66573 -5.98504 571.581 131.915 -124.846 258.028 -811.772 PRESSAVG: 48779000 5.54805 1.34049 -9.19319 1.34049 -28.1259 -39.7472 -9.19319 -39.7472 -25.2429 GPRESSAVG: 48779000 5.72327 1.02176 -9.33777 2.95053 -28.7325 -40.7751 -9.58467 -40.0647 -25.1146 TIMING: 48779000 CPU: 93568.9, 0.00931691/step Wall: 93568.9, 0.0093169/step, 3.15998 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48779000 1943.7217 10469.3354 6843.2716 84.3069 -81348.6708 634.8058 0.0000 0.0000 24477.0593 -36896.1701 311.0577 -61373.2294 -36725.0149 310.8653 -210.4017 -177.8974 350446.0789 -15.9403 -16.0413 PRESSURE: 48779500 287.761 -89.5831 -146.505 -89.5831 635.226 -70.965 -146.505 -70.965 701.484 GPRESSURE: 48779500 487.536 -133.357 -120.531 -139.223 448.389 2.67948 -220.802 129.362 766.941 PRESSAVG: 48779500 49.2234 47.0231 -42.4669 47.0231 -35.6163 11.2194 -42.4669 11.2194 -16.5935 GPRESSAVG: 48779500 50.1426 45.9047 -40.9277 48.4821 -35.2171 13.3837 -42.5296 11.7005 -16.0885 TIMING: 48779500 CPU: 93573.6, 0.00927537/step Wall: 93573.6, 0.00927537/step, 3.14461 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48779500 1945.4427 10320.4369 6852.7443 92.1527 -81591.2132 939.7690 0.0000 0.0000 24595.6832 -36844.9844 312.5651 -61440.6677 -36664.4206 310.2244 541.4902 567.6218 350413.7115 -0.9955 -0.3877 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 -322.253 -319.901 -53.5386 -319.901 -3.6181 -137.938 -53.5386 -137.938 349.53 GPRESSURE: 48780000 -213.743 -190.754 43.6563 -290.914 -68.2667 -199.177 -30.5024 -14.9754 317.068 PRESSAVG: 48780000 -33.9694 33.669 -3.5096 33.669 -32.9677 11.0194 -3.5096 11.0194 8.2102 GPRESSAVG: 48780000 -33.7685 33.9027 -4.31558 34.6149 -31.5587 12.0875 -2.91547 11.901 6.41413 TIMING: 48780000 CPU: 93578.2, 0.00935666/step Wall: 93578.2, 0.00935666/step, 3.17087 hours remaining, 3950.980469 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: 48780000 1903.5661 10363.4735 6883.6650 91.2780 -81168.7857 533.6690 0.0000 0.0000 24544.1243 -36849.0099 311.9099 -61393.1341 -36653.4481 311.4941 7.8866 11.6860 351665.3327 -19.5756 -19.6377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48780000 LDB: ============= START OF LOAD BALANCING ============== 93581.7 LDB: ============== END OF LOAD BALANCING =============== 93581.7 LDB: =============== DONE WITH MIGRATION ================ 93581.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93582 LDB: Largest compute 1084 load 0.043300 is 13.2% of average load 0.329095 LDB: Average compute 0.011232 is 3.4% of average load 0.329095 LDB: TIME 93582 LOAD: AVG 0.329095 MAX 0.358517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93582 LOAD: AVG 0.329095 MAX 0.358517 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93582 LOAD: AVG 0.329095 MAX 0.346603 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93582 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93582 PRESSURE: 48780500 -269.348 -183.64 210.226 -183.64 -254.237 156.015 210.226 156.015 -308.89 GPRESSURE: 48780500 -225.998 53.0201 70.3939 29.2916 -132.217 -64.2479 164.26 249.295 -347.659 PRESSAVG: 48780500 39.5023 27.7989 19.1683 27.7989 -34.3536 25.9843 19.1683 25.9843 33.6912 GPRESSAVG: 48780500 37.2794 28.4037 16.5709 27.5063 -33.5057 26.3839 18.3004 24.3902 32.4529 TIMING: 48780500 CPU: 93582.9, 0.0093761/step Wall: 93582.9, 0.0093761/step, 3.17615 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48780500 1907.0190 10479.0649 6912.1185 93.5449 -81517.8969 632.7724 0.0000 0.0000 24460.6789 -37032.6984 310.8495 -61493.3773 -36846.9835 310.3636 -277.4914 -235.2914 349995.6785 12.9466 12.0755 PRESSURE: 48781000 -188.936 121.655 -238.971 121.655 155.842 -95.7496 -238.971 -95.7496 402.673 GPRESSURE: 48781000 -191.404 -45.5889 -305.829 65.8801 263.435 -74.9921 -137.27 188.848 367.651 PRESSAVG: 48781000 10.0263 15.1437 -30.8277 15.1437 -44.2062 -20.4238 -30.8277 -20.4238 -3.82687 GPRESSAVG: 48781000 12.4056 15.8318 -30.9942 15.0561 -43.8557 -21.0383 -28.9758 -18.6165 -2.97978 TIMING: 48781000 CPU: 93587.6, 0.00926718/step Wall: 93587.6, 0.00926718/step, 3.13797 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48781000 1892.7523 10508.8438 6830.4015 96.1459 -81461.7922 599.0540 0.0000 0.0000 24333.1934 -37201.4014 309.2294 -61534.5948 -37030.7576 310.0987 123.1929 146.5607 349468.5129 -12.6689 -11.4766 PRESSURE: 48781500 -277.009 -176.51 61.5959 -176.51 -217.035 362.538 61.5959 362.538 -45.2373 GPRESSURE: 48781500 -158.216 -190.103 -67.9752 -161.073 -128.513 282.048 -94.2061 394.326 -200.186 PRESSAVG: 48781500 -5.16941 52.6275 4.1723 52.6275 42.2359 -9.37968 4.1723 -9.37968 8.57059 GPRESSAVG: 48781500 -5.86432 52.7089 4.21018 54.845 41.4687 -8.56723 4.57906 -10.331 7.48997 TIMING: 48781500 CPU: 93592.2, 0.00925742/step Wall: 93592.2, 0.00925742/step, 3.13338 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48781500 1930.5167 10409.0204 6868.7945 86.6449 -80990.2581 197.5008 0.0000 0.0000 24254.0022 -37243.7787 308.2230 -61497.7809 -37062.8291 308.7261 -179.7605 -162.3052 348551.9612 15.2124 14.3648 LDB: ============= START OF LOAD BALANCING ============== 93596.5 LDB: ============== END OF LOAD BALANCING =============== 93596.5 LDB: =============== DONE WITH MIGRATION ================ 93596.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93596.9 LDB: Largest compute 454 load 0.042346 is 12.8% of average load 0.329736 LDB: Average compute 0.011263 is 3.4% of average load 0.329736 LDB: TIME 93596.9 LOAD: AVG 0.329736 MAX 0.355366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93596.9 LOAD: AVG 0.329736 MAX 0.355366 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93596.9 LOAD: AVG 0.329736 MAX 0.347461 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93596.9 LDB: =============== DONE WITH MIGRATION ================ 93596.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48782000 63.0346 -197.174 176.573 -197.174 28.1045 99.893 176.573 99.893 133.454 GPRESSURE: 48782000 198.033 -11.1338 180.915 -79.274 -76.8096 78.1137 345.599 109.666 161.954 PRESSAVG: 48782000 -10.1349 -4.87049 23.6638 -4.87049 21.3716 27.7538 23.6638 27.7538 2.58223 GPRESSAVG: 48782000 -10.3418 -5.49778 22.5867 -6.92981 20.7395 27.4308 21.0391 27.0806 5.16418 TIMING: 48782000 CPU: 93596.8, 0.00928483/step Wall: 93596.8, 0.00928483/step, 3.14137 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48782000 1882.7193 10430.9517 6882.4054 89.9187 -81564.5243 573.1884 0.0000 0.0000 24420.5493 -37284.7915 310.3395 -61705.3408 -37101.9463 309.4930 74.8642 94.3923 349180.7229 4.6063 5.1873 PRESSURE: 48782500 407.898 -109.744 179.071 -109.744 132.545 -62.9547 179.071 -62.9547 333.876 GPRESSURE: 48782500 430.787 -22.928 66.5981 -313.82 107.214 -44.8277 238.021 83.3542 434.36 PRESSAVG: 48782500 16.3467 -24.005 37.9388 -24.005 24.8559 26.6679 37.9388 26.6679 11.3663 GPRESSAVG: 48782500 17.2644 -23.0746 36.7887 -24.3596 25.2998 25.7648 38.2463 29.7269 11.0147 TIMING: 48782500 CPU: 93601.5, 0.00923257/step Wall: 93601.5, 0.00923257/step, 3.1224 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48782500 1925.9465 10342.7275 6875.5121 94.3968 -81496.1916 673.3931 0.0000 0.0000 24263.3209 -37320.8948 308.3414 -61584.2156 -37144.9176 308.9802 291.4396 324.1205 349574.1084 17.5230 17.8596 PRESSURE: 48783000 -343.494 -81.5207 363.348 -81.5207 -167.695 110.334 363.348 110.334 -346.762 GPRESSURE: 48783000 -393.487 -56.9979 358.555 -19.2157 -251.739 198.69 395.732 93.4477 -139.473 PRESSAVG: 48783000 41.3332 29.0736 23.8204 29.0736 12.9793 26.472 23.8204 26.472 -10.238 GPRESSAVG: 48783000 41.84 26.0453 25.4803 30.157 13.2779 25.4085 22.7892 24.5555 -9.78237 TIMING: 48783000 CPU: 93606.1, 0.00925451/step Wall: 93606.1, 0.00925451/step, 3.12854 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48783000 1837.7245 10419.3931 6798.6372 88.4010 -81169.1234 319.0265 0.0000 0.0000 24232.3576 -37473.5834 307.9480 -61705.9410 -37301.8244 308.7067 -285.9840 -261.5665 350361.5435 14.6915 15.1118 LDB: ============= START OF LOAD BALANCING ============== 93611.3 LDB: ============== END OF LOAD BALANCING =============== 93611.3 LDB: =============== DONE WITH MIGRATION ================ 93611.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93611.7 LDB: Largest compute 3083 load 0.045443 is 13.8% of average load 0.329162 LDB: Average compute 0.011228 is 3.4% of average load 0.329162 LDB: TIME 93611.7 LOAD: AVG 0.329162 MAX 0.353245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93611.7 LOAD: AVG 0.329162 MAX 0.353245 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93611.7 LOAD: AVG 0.329162 MAX 0.346741 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93611.7 LDB: =============== DONE WITH MIGRATION ================ 93611.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48783500 460.13 -4.3686 -102.144 -4.3686 -153.155 270.8 -102.144 270.8 192.175 GPRESSURE: 48783500 319.375 -147.36 -157.71 86.8618 1.97427 216.617 -94.9327 489.318 258.442 PRESSAVG: 48783500 53.5457 -41.6815 13.4946 -41.6815 -1.17402 32.2462 13.4946 32.2462 27.6878 GPRESSAVG: 48783500 52.4598 -40.6983 12.314 -42.1517 0.446627 31.3945 12.6955 29.5912 27.5275 TIMING: 48783500 CPU: 93610.7, 0.00927919/step Wall: 93610.7, 0.00927919/step, 3.13559 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48783500 1899.1475 10351.8339 6909.1324 99.6122 -81269.0479 720.1597 0.0000 0.0000 24253.1875 -37035.9746 308.2127 -61289.1621 -36858.2220 309.3257 166.3833 193.2636 351441.6725 26.6865 26.8113 PRESSURE: 48784000 -192.408 -2.68188 -190.029 -2.68188 -92.4463 240.938 -190.029 240.938 483.015 GPRESSURE: 48784000 2.46561 -92.3177 -152.682 -50.8189 -133.334 368.116 -51.9376 275.993 340.265 PRESSAVG: 48784000 8.31231 6.12304 17.4281 6.12304 -2.42956 28.2475 17.4281 28.2475 -1.14932 GPRESSAVG: 48784000 8.04273 7.02957 18.3846 5.48714 -1.60666 29.6625 17.6546 28.6957 -3.33383 TIMING: 48784000 CPU: 93615.3, 0.00923984/step Wall: 93615.3, 0.00923984/step, 3.12101 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48784000 1909.8763 10456.5709 6850.9169 91.6309 -81346.5080 613.6073 0.0000 0.0000 24350.6562 -37073.2496 309.4513 -61423.9058 -36892.6379 311.2651 66.0535 69.7990 349730.1975 1.5778 1.0341 PRESSURE: 48784500 20.2964 322.603 144.399 322.603 352.208 -165.805 144.399 -165.805 183.283 GPRESSURE: 48784500 100.601 304.052 253.871 389.832 270.438 -63.6353 26.9013 -324.923 293.049 PRESSAVG: 48784500 -16.9739 14.2634 28.4761 14.2634 7.87492 20.3097 28.4761 20.3097 14.4549 GPRESSAVG: 48784500 -16.3013 15.5719 29.3118 13.9526 5.44643 20.6001 29.1601 21.6128 15.6848 TIMING: 48784500 CPU: 93620, 0.00923529/step Wall: 93620, 0.00923529/step, 3.11819 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48784500 1928.2467 10533.5440 6854.4098 94.1902 -81390.1487 514.5150 0.0000 0.0000 24478.3933 -36986.8497 311.0746 -61465.2431 -36805.6933 309.9267 185.2624 221.3628 349867.4625 1.7853 1.6100 LDB: ============= START OF LOAD BALANCING ============== 93626.1 LDB: ============== END OF LOAD BALANCING =============== 93626.1 LDB: =============== DONE WITH MIGRATION ================ 93626.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93626.5 LDB: Largest compute 3084 load 0.045905 is 13.9% of average load 0.329857 LDB: Average compute 0.011242 is 3.4% of average load 0.329857 LDB: TIME 93626.5 LOAD: AVG 0.329857 MAX 0.360338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93626.5 LOAD: AVG 0.329857 MAX 0.360338 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93626.5 LOAD: AVG 0.329857 MAX 0.347522 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93626.5 LDB: =============== DONE WITH MIGRATION ================ 93626.5 Info: useSync: 1 useProxySync: 0 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 -461.013 281.757 233.603 281.757 82.7607 253.868 233.603 253.868 -624.215 GPRESSURE: 48785000 -462.932 266.788 77.0419 415.341 55.1724 361.659 166.897 280.934 -580.648 PRESSAVG: 48785000 -24.1334 -6.09696 53.8865 -6.09696 59.2589 25.8147 53.8865 25.8147 14.0282 GPRESSAVG: 48785000 -24.6763 -7.09117 53.6494 -4.33138 59.0389 24.9821 53.2087 27.4853 12.7726 TIMING: 48785000 CPU: 93624.6, 0.00928684/step Wall: 93624.6, 0.00928684/step, 3.13431 hours remaining, 3950.980469 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: 48785000 1934.0306 10335.9836 6855.2286 77.4359 -81366.6301 481.4177 0.0000 0.0000 24508.9133 -37173.6203 311.4625 -61682.5337 -36995.5918 310.1403 -334.1558 -329.4692 349928.8543 16.3846 15.7118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48785000 PRESSURE: 48785500 -157.169 -358.048 388.575 -358.048 -30.5397 -55.9282 388.575 -55.9282 173.714 GPRESSURE: 48785500 -161.811 -221.878 367.505 -198.248 31.9822 -29.5541 276.826 39.6574 240.188 PRESSAVG: 48785500 -33.4657 -35.3604 -0.805299 -35.3604 53.989 73.14 -0.805299 73.14 10.1822 GPRESSAVG: 48785500 -31.4384 -34.3529 -1.9171 -35.912 54.4105 72.5719 -1.85031 75.2618 9.31079 TIMING: 48785500 CPU: 93629.3, 0.0093322/step Wall: 93629.3, 0.0093322/step, 3.14832 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48785500 1907.5822 10514.9362 6857.2552 73.0933 -81401.9943 644.0048 0.0000 0.0000 24503.4316 -36901.6911 311.3928 -61405.1227 -36732.2314 311.1192 -4.6647 36.7866 349273.8721 10.2352 10.7610 PRESSURE: 48786000 307.716 -420.047 -152.288 -420.047 220.111 -100.664 -152.288 -100.664 2.11629 GPRESSURE: 48786000 427.946 -335.865 -168.585 -220.567 281.088 48.3446 118.463 -79.2358 -100.689 PRESSAVG: 48786000 17.5855 -72.7508 31.2138 -72.7508 13.8481 24.3948 31.2138 24.3948 -14.6685 GPRESSAVG: 48786000 18.2531 -72.8158 29.7503 -70.7115 13.1994 25.6463 33.5687 24.1383 -14.1077 TIMING: 48786000 CPU: 93633.9, 0.00932833/step Wall: 93633.9, 0.00932833/step, 3.14572 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48786000 1954.0469 10442.4461 6842.7905 92.6118 -81416.4856 566.5267 0.0000 0.0000 24493.3313 -37024.7324 311.2644 -61518.0637 -36851.6913 310.9778 176.6476 202.7818 349744.2343 5.5883 5.7816 PRESSURE: 48786500 217.923 256.984 122.617 256.984 441.996 -479.383 122.617 -479.383 -399.912 GPRESSURE: 48786500 165.288 128.932 277.954 310.505 390.58 -473.796 77.6415 -206.363 -286.273 PRESSAVG: 48786500 -33.673 -10.8888 39.7086 -10.8888 24.6119 16.8265 39.7086 16.8265 5.78868 GPRESSAVG: 48786500 -35.2318 -10.48 41.6724 -12.4563 25.4632 16.4558 37.3156 17.9923 6.0532 TIMING: 48786500 CPU: 93638.6, 0.00935757/step Wall: 93638.6, 0.00935757/step, 3.15428 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48786500 1950.7966 10542.1128 6850.9260 93.5863 -81487.0266 648.0027 0.0000 0.0000 24359.3952 -37042.2070 309.5624 -61401.6022 -36871.9790 310.3654 86.6693 89.8650 349994.6856 -1.0908 -1.2384 LDB: ============= START OF LOAD BALANCING ============== 93641.1 LDB: ============== END OF LOAD BALANCING =============== 93641.1 LDB: =============== DONE WITH MIGRATION ================ 93641.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93641.4 LDB: Largest compute 3083 load 0.041763 is 12.7% of average load 0.329143 LDB: Average compute 0.011227 is 3.4% of average load 0.329143 LDB: TIME 93641.4 LOAD: AVG 0.329143 MAX 0.349647 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93641.4 LOAD: AVG 0.329143 MAX 0.349647 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93641.5 LOAD: AVG 0.329143 MAX 0.346729 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93641.5 LDB: =============== DONE WITH MIGRATION ================ 93641.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48787000 -109.716 -41.5075 -408.871 -41.5075 -511.476 -74.0965 -408.871 -74.0965 87.506 GPRESSURE: 48787000 -280.668 181.125 -420.362 -83.9105 -366.805 -120.146 -413.934 -44.4581 96.3343 PRESSAVG: 48787000 -63.1701 13.21 13.1018 13.21 81.2607 54.0249 13.1018 54.0249 23.2733 GPRESSAVG: 48787000 -63.7983 11.9006 11.5109 11.0335 79.5869 52.9303 14.3412 53.4774 23.0818 TIMING: 48787000 CPU: 93643.3, 0.00930234/step Wall: 93643.3, 0.00930234/step, 3.13437 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48787000 1918.3342 10466.3851 6902.4095 94.9551 -81107.6170 488.0414 0.0000 0.0000 24382.0354 -36855.4563 309.8501 -61237.4917 -36678.2999 310.5759 -177.8954 -183.7130 350407.6927 13.7880 12.9568 PRESSURE: 48787500 436.994 373.086 193.848 373.086 333.783 -174.956 193.848 -174.956 -320.325 GPRESSURE: 48787500 373.115 261.719 238.906 247.151 332.013 -229.94 163.943 -186.606 -177.68 PRESSAVG: 48787500 -67.6136 -0.578747 1.92525 -0.578747 87.107 11.3578 1.92525 11.3578 -0.416345 GPRESSAVG: 48787500 -65.8707 0.684949 0.944474 0.608252 86.5315 12.9133 1.12147 11.1845 -1.47801 TIMING: 48787500 CPU: 93647.9, 0.00926342/step Wall: 93647.9, 0.00926342/step, 3.11997 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48787500 1976.5157 10435.2719 6939.9968 84.3145 -81551.5078 837.3910 0.0000 0.0000 24554.3850 -36723.6329 312.0403 -61278.0179 -36540.6414 311.7216 150.1506 175.8162 348791.2825 6.3590 6.3943 PRESSURE: 48788000 -352.166 -71.6479 -42.0128 -71.6479 -579.661 315.249 -42.0128 315.249 -105.475 GPRESSURE: 48788000 -337.467 -140.586 -4.08285 17.6133 -579.442 291.487 131.333 83.1841 -21.7108 PRESSAVG: 48788000 -8.10246 -22.9431 36.1744 -22.9431 19.8552 -4.80069 36.1744 -4.80069 -8.48632 GPRESSAVG: 48788000 -8.1008 -23.1177 33.4666 -21.9336 19.9423 -3.2128 37.4554 -4.35991 -9.48653 TIMING: 48788000 CPU: 93652.5, 0.00927862/step Wall: 93652.5, 0.00927862/step, 3.1238 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48788000 1940.0010 10513.9301 6870.3511 82.9286 -81498.1308 591.0832 0.0000 0.0000 24397.4371 -37102.3998 310.0458 -61499.8369 -36931.2794 310.3045 -345.7675 -312.8733 350539.4645 1.0888 0.7850 LDB: ============= START OF LOAD BALANCING ============== 93655.9 LDB: ============== END OF LOAD BALANCING =============== 93655.9 LDB: =============== DONE WITH MIGRATION ================ 93655.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93656.3 LDB: Largest compute 3084 load 0.043160 is 13.1% of average load 0.330083 LDB: Average compute 0.011242 is 3.4% of average load 0.330083 LDB: TIME 93656.3 LOAD: AVG 0.330083 MAX 0.357235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93656.3 LOAD: AVG 0.330083 MAX 0.357235 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93656.3 LOAD: AVG 0.330083 MAX 0.347503 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93656.3 LDB: =============== DONE WITH MIGRATION ================ 93656.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48788500 -45.2296 -95.4 46.0935 -95.4 -276.139 -98.0737 46.0935 -98.0737 12.0864 GPRESSURE: 48788500 94.6662 -169.08 22.0761 196.809 -453.325 -191.448 31.8076 -260.033 61.7703 PRESSAVG: 48788500 -21.711 68.671 -29.4138 68.671 0.196913 -18.952 -29.4138 -18.952 -1.25704 GPRESSAVG: 48788500 -21.9992 68.5941 -29.5052 66.8872 0.810017 -18.9784 -29.8128 -18.9913 -1.66729 TIMING: 48788500 CPU: 93657.2, 0.00927744/step Wall: 93657.2, 0.00927743/step, 3.12211 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48788500 1961.1795 10346.1288 6846.2556 90.5924 -81641.8602 717.4580 0.0000 0.0000 24553.7980 -37126.4478 312.0329 -61680.2459 -36948.0066 309.8818 -103.0940 -98.9627 350236.7984 -7.5904 -7.6188 PRESSURE: 48789000 97.9503 123.159 26.4669 123.159 235.663 -135.11 26.4669 -135.11 539.348 GPRESSURE: 48789000 12.1357 79.3269 -36.1293 143.236 400.717 -274.301 -31.1311 -206.817 550.274 PRESSAVG: 48789000 -61.2022 -44.4621 18.1453 -44.4621 43.8769 -1.89442 18.1453 -1.89442 -4.01737 GPRESSAVG: 48789000 -62.7907 -44.8425 18.423 -43.4267 46.6861 -0.643514 16.5195 -1.64261 -4.80659 TIMING: 48789000 CPU: 93661.8, 0.00922201/step Wall: 93661.8, 0.00922202/step, 3.10218 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48789000 2012.4950 10453.5225 6932.6013 99.9066 -81528.5672 775.4929 0.0000 0.0000 24350.5864 -36903.9625 309.4504 -61254.5490 -36720.5598 310.3466 290.9872 321.0420 350030.9412 -7.1142 -6.9704 PRESSURE: 48789500 308.332 204.744 -224.142 204.744 -484.966 116.301 -224.142 116.301 -481.003 GPRESSURE: 48789500 79.3545 138.437 -293.613 38.7435 -370.466 159.996 -475.939 227.912 -371.032 PRESSAVG: 48789500 -2.1469 -36.018 -30.3582 -36.018 39.6039 24.2661 -30.3582 24.2661 24.5685 GPRESSAVG: 48789500 -2.16727 -35.6372 -30.8593 -36.0761 39.8007 26.1634 -30.9212 24.3231 24.0791 TIMING: 48789500 CPU: 93666.4, 0.00922838/step Wall: 93666.4, 0.00922838/step, 3.10304 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48789500 1910.3226 10418.6510 6920.4583 82.5697 -81324.1200 543.5824 0.0000 0.0000 24598.6908 -36849.8452 312.6034 -61448.5360 -36670.0034 310.2735 -219.2119 -220.7144 349621.2537 20.6752 20.5708 LDB: ============= START OF LOAD BALANCING ============== 93670.7 LDB: ============== END OF LOAD BALANCING =============== 93670.7 LDB: =============== DONE WITH MIGRATION ================ 93670.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93671.1 LDB: Largest compute 3084 load 0.041677 is 12.7% of average load 0.328019 LDB: Average compute 0.011205 is 3.4% of average load 0.328019 LDB: TIME 93671.1 LOAD: AVG 0.328019 MAX 0.352735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93671.1 LOAD: AVG 0.328019 MAX 0.352735 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93671.1 LOAD: AVG 0.328019 MAX 0.345624 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93671.1 LDB: =============== DONE WITH MIGRATION ================ 93671.1 Info: useSync: 1 useProxySync: 0 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 216.332 160.588 128.066 160.588 -238.971 -12.9852 128.066 -12.9852 32.3668 GPRESSURE: 48790000 383.172 224.239 148.974 75.8212 -295.279 -70.6301 -69.3439 3.45638 30.6489 PRESSAVG: 48790000 -11.0779 25.5322 -20.2699 25.5322 -32.503 -10.9281 -20.2699 -10.9281 -4.2163 GPRESSAVG: 48790000 -9.60908 26.9431 -20.9029 27.5758 -33.4375 -11.988 -18.6003 -8.51576 -5.3087 TIMING: 48790000 CPU: 93671, 0.0092652/step Wall: 93671, 0.0092652/step, 3.11414 hours remaining, 3950.980469 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: 48790000 1952.3624 10482.1842 6895.7403 89.5666 -81172.3820 679.0465 0.0000 0.0000 24467.0096 -36606.4723 310.9299 -61073.4819 -36449.0045 311.2567 3.2426 39.5140 350963.2351 -15.9324 -16.1184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48790000 PRESSURE: 48790500 -135.921 321.289 486.069 321.289 707.474 258.1 486.069 258.1 634.609 GPRESSURE: 48790500 -117.468 264.197 301.396 264.279 698.964 104.822 275.931 262.074 585.884 PRESSAVG: 48790500 12.7832 44.9035 -16.3562 44.9035 -15.9084 -11.5569 -16.3562 -11.5569 -40.8313 GPRESSAVG: 48790500 13.9226 44.0582 -18.3185 45.8219 -13.9967 -13.2294 -18.1768 -11.876 -42.0054 TIMING: 48790500 CPU: 93675.7, 0.00927022/step Wall: 93675.7, 0.00927022/step, 3.11454 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48790500 1919.0526 10381.7425 6932.4702 92.1258 -81301.4176 571.0361 0.0000 0.0000 24554.7754 -36850.2150 312.0453 -61404.9904 -36673.2044 311.7309 402.0538 389.1269 349975.0934 -14.6521 -14.0265 PRESSURE: 48791000 -895.806 263.414 43.0314 263.414 -0.109636 281.861 43.0314 281.861 -471.605 GPRESSURE: 48791000 -808.918 63.0491 267.136 265.085 37.2728 160.016 -134.446 36.8891 -458.729 PRESSAVG: 48791000 39.0063 79.193 1.1478 79.193 -29.0248 -20.9849 1.1478 -20.9849 8.3752 GPRESSAVG: 48791000 38.5402 81.4484 1.61894 76.404 -31.2996 -20.0269 1.18532 -21.9715 10.0767 TIMING: 48791000 CPU: 93680.3, 0.0092274/step Wall: 93680.3, 0.0092274/step, 3.09887 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48791000 1907.9540 10446.7080 6899.6619 87.2642 -81127.5341 502.9103 0.0000 0.0000 24492.3514 -36790.6843 311.2520 -61283.0357 -36599.4991 311.3081 -455.8402 -410.1249 351755.7675 6.1189 5.7724 LDB: ============= START OF LOAD BALANCING ============== 93685.5 LDB: ============== END OF LOAD BALANCING =============== 93685.5 LDB: =============== DONE WITH MIGRATION ================ 93685.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93685.9 LDB: Largest compute 216 load 0.042387 is 12.9% of average load 0.329253 LDB: Average compute 0.011233 is 3.4% of average load 0.329253 LDB: TIME 93685.9 LOAD: AVG 0.329253 MAX 0.355342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93685.9 LOAD: AVG 0.329253 MAX 0.355342 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93685.9 LOAD: AVG 0.329253 MAX 0.346631 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93685.9 LDB: =============== DONE WITH MIGRATION ================ 93685.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48791500 -610.813 269.807 11.6558 269.807 171.802 472.558 11.6558 472.558 91.5856 GPRESSURE: 48791500 -495.873 257.708 -94.0374 205.777 228.859 236.438 42.8499 502.021 43.9071 PRESSAVG: 48791500 -1.84328 112.893 -27.9245 112.893 15.7811 16.699 -27.9245 16.699 -4.18025 GPRESSAVG: 48791500 -0.284241 112.594 -28.3126 112.65 17.2049 16.4652 -29.6064 16.3473 -3.85845 TIMING: 48791500 CPU: 93684.9, 0.00929306/step Wall: 93684.9, 0.00929306/step, 3.11963 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48791500 1866.7140 10469.3054 6833.0701 80.6995 -81489.9586 685.9732 0.0000 0.0000 24607.0879 -36947.1084 312.7101 -61554.1963 -36772.8288 310.9689 -115.8086 -74.3692 350613.1569 3.2525 4.3541 PRESSURE: 48792000 278.93 6.29165 -51.8466 6.29165 -132.921 195.738 -51.8466 195.738 185.798 GPRESSURE: 48792000 343.901 -52.4421 -30.4705 192.342 -94.5716 15.8526 -43.3683 253.393 120.672 PRESSAVG: 48792000 -44.9625 44.2804 -11.6466 44.2804 63.5295 -11.1469 -11.6466 -11.1469 6.3208 GPRESSAVG: 48792000 -45.848 43.6138 -11.8456 43.5423 62.6982 -10.9407 -11.9026 -11.8868 6.32622 TIMING: 48792000 CPU: 93689.6, 0.0092751/step Wall: 93689.6, 0.0092751/step, 3.11231 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48792000 1914.8565 10431.3778 6942.9364 97.2104 -81867.3762 768.3943 0.0000 0.0000 24373.6724 -37338.9283 309.7438 -61712.6007 -37163.3789 309.8303 110.6022 123.3336 349151.8506 8.2959 7.7255 PRESSURE: 48792500 619.711 -182.438 -15.8662 -182.438 -363.998 -282.053 -15.8662 -282.053 395.164 GPRESSURE: 48792500 501.409 -181.562 79.9569 6.63597 -177.156 -400.203 148.37 -201.188 414.964 PRESSAVG: 48792500 -19.2108 40.7958 14.8778 40.7958 49.1957 -22.6591 14.8778 -22.6591 -7.28191 GPRESSAVG: 48792500 -19.2974 40.1516 14.2542 39.9931 50.044 -22.7096 12.9876 -21.9823 -6.22843 TIMING: 48792500 CPU: 93694.2, 0.00927792/step Wall: 93694.2, 0.00927792/step, 3.11197 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48792500 1873.8320 10439.1026 6948.9062 93.5833 -81860.4532 808.3699 0.0000 0.0000 24395.4693 -37301.1898 310.0208 -61696.6592 -37119.9154 309.5402 216.9589 246.4055 349599.0640 7.5677 8.1727 LDB: ============= START OF LOAD BALANCING ============== 93700.4 LDB: ============== END OF LOAD BALANCING =============== 93700.4 LDB: =============== DONE WITH MIGRATION ================ 93700.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93700.7 LDB: Largest compute 3084 load 0.044011 is 13.3% of average load 0.330474 LDB: Average compute 0.011301 is 3.4% of average load 0.330474 LDB: TIME 93700.7 LOAD: AVG 0.330474 MAX 0.352015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93700.7 LOAD: AVG 0.330474 MAX 0.352015 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93700.7 LOAD: AVG 0.330474 MAX 0.348439 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93700.7 LDB: =============== DONE WITH MIGRATION ================ 93700.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48793000 -52.2842 -15.5621 -108.637 -15.5621 -360.761 -509.904 -108.637 -509.904 394.392 GPRESSURE: 48793000 3.94147 89.9048 6.50561 -66.899 -514.736 -392.952 -305.359 -391.122 481.267 PRESSAVG: 48793000 -159.741 13.8129 -24.1281 13.8129 136.261 -40.5539 -24.1281 -40.5539 -8.41469 GPRESSAVG: 48793000 -159.304 12.979 -24.3609 13.9635 135.983 -40.4194 -22.8916 -40.7938 -8.30924 TIMING: 48793000 CPU: 93698.8, 0.00928112/step Wall: 93698.8, 0.00928112/step, 3.11175 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48793000 1925.5978 10528.0196 6983.1597 91.0575 -81231.8588 335.2008 0.0000 0.0000 24396.2105 -36972.6128 310.0302 -61368.8233 -36796.6638 309.3546 -6.2176 -9.8425 349296.4625 -10.6315 -10.5434 PRESSURE: 48793500 -422.417 243.477 313.552 243.477 -108.606 354.928 313.552 354.928 454.856 GPRESSURE: 48793500 -445.629 95.7533 334.769 64.8038 -159.486 176.979 206.284 222.056 614.129 PRESSAVG: 48793500 1.56194 20.4629 -30.4712 20.4629 60.4809 -27.7111 -30.4712 -27.7111 -4.00225 GPRESSAVG: 48793500 1.0606 21.7439 -32.5044 18.0554 58.3767 -27.6567 -29.9245 -27.6218 -3.90476 TIMING: 48793500 CPU: 93703.5, 0.00925954/step Wall: 93703.5, 0.00925954/step, 3.10323 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48793500 1931.1356 10458.7295 6896.0070 83.6959 -81176.8590 454.6704 0.0000 0.0000 24361.5758 -36991.0448 309.5901 -61352.6205 -36810.0506 310.4606 -25.3891 3.0047 349744.9885 19.3469 18.5108 PRESSURE: 48794000 -100.054 -333.628 52.6888 -333.628 -29.8588 -106.005 52.6888 -106.005 -607.487 GPRESSURE: 48794000 -108.686 -7.75595 105.549 -296.102 -107.369 -96.31 -168.174 -128.603 -524.373 PRESSAVG: 48794000 -46.4581 5.76509 -21.4024 5.76509 60.8006 19.2216 -21.4024 19.2216 4.49526 GPRESSAVG: 48794000 -46.9941 5.74642 -21.8561 9.2721 62.4127 20.5815 -20.3955 20.53 4.66396 TIMING: 48794000 CPU: 93708.1, 0.00932889/step Wall: 93708.1, 0.00932889/step, 3.12518 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48794000 1957.5321 10392.1539 6899.2284 83.0192 -81574.6279 600.8717 0.0000 0.0000 24557.6724 -37084.1503 312.0821 -61641.8227 -36894.6973 310.3338 -245.8000 -246.8094 348429.1538 6.2792 6.6942 PRESSURE: 48794500 485.937 -215.224 95.6707 -215.224 -495.093 611.458 95.6707 611.458 23.9635 GPRESSURE: 48794500 473.331 -140.713 -42.5163 -206.64 -389.231 535.847 264.276 549.214 -10.7507 PRESSAVG: 48794500 15.8116 11.6493 -30.4663 11.6493 -47.3438 -26.1633 -30.4663 -26.1633 0.643293 GPRESSAVG: 48794500 14.9073 11.7541 -30.3239 11.8903 -46.8891 -25.8963 -30.6782 -27.4096 -0.626251 TIMING: 48794500 CPU: 93712.8, 0.00929823/step Wall: 93712.8, 0.00929823/step, 3.11361 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48794500 1915.2170 10474.5561 6912.6498 86.8133 -81586.8296 633.0357 0.0000 0.0000 24356.1839 -37208.3739 309.5216 -61564.5578 -37036.8151 309.8216 4.9359 24.4495 347700.7205 -10.2963 -10.8693 LDB: ============= START OF LOAD BALANCING ============== 93715.2 LDB: ============== END OF LOAD BALANCING =============== 93715.2 LDB: =============== DONE WITH MIGRATION ================ 93715.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93715.6 LDB: Largest compute 1404 load 0.042522 is 12.9% of average load 0.330479 LDB: Average compute 0.011264 is 3.4% of average load 0.330479 LDB: TIME 93715.6 LOAD: AVG 0.330479 MAX 0.357944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93715.6 LOAD: AVG 0.330479 MAX 0.357944 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93715.6 LOAD: AVG 0.330479 MAX 0.348444 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93715.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93715.6 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 -36.3336 -0.491651 -244.867 -0.491651 43.4279 132.507 -244.867 132.507 474.795 GPRESSURE: 48795000 42.8106 -106.337 -201.677 -54.3251 7.07087 225.683 -85.5248 245.885 470.733 PRESSAVG: 48795000 -29.7461 3.73792 36.8933 3.73792 17.1941 74.4786 36.8933 74.4786 -29.1434 GPRESSAVG: 48795000 -30.4905 1.7797 35.2674 2.63362 16.9792 73.3905 36.2989 75.4884 -28.8327 TIMING: 48795000 CPU: 93717.4, 0.00932771/step Wall: 93717.4, 0.00932771/step, 3.12219 hours remaining, 3950.980469 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: 48795000 1852.3754 10454.5046 6907.9361 99.2668 -81539.5740 625.1441 0.0000 0.0000 24339.1845 -37261.1625 309.3055 -61600.3469 -37072.2013 309.7595 160.6298 173.5382 350074.5761 -13.8985 -14.1146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48795000 PRESSURE: 48795500 -360.329 -228.59 157.494 -228.59 -179.303 277.854 157.494 277.854 -136.004 GPRESSURE: 48795500 -311.552 -123.051 200.401 -257.46 -202.2 274.306 131.527 187.395 -120.588 PRESSAVG: 48795500 -11.568 10.102 10.3169 10.102 24.1779 21.4054 10.3169 21.4054 20.6576 GPRESSAVG: 48795500 -10.8378 12.2101 11.3124 12.6152 24.6012 21.912 11.3368 20.1243 21.2738 TIMING: 48795500 CPU: 93722.1, 0.00923204/step Wall: 93722.1, 0.00923203/step, 3.08888 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48795500 1877.6989 10372.8279 6898.3354 84.3425 -81478.3278 599.8195 0.0000 0.0000 24282.8557 -37362.4479 308.5897 -61645.3036 -37185.7782 309.0201 -225.2118 -211.4470 350045.3053 11.0891 11.6790 PRESSURE: 48796000 -104.479 81.494 -58.3835 81.494 -109.06 20.0626 -58.3835 20.0626 -217.031 GPRESSURE: 48796000 74.3657 62.6873 -105.659 21.0818 -208.187 29.9749 -295.447 83.5981 -298.867 PRESSAVG: 48796000 41.4291 -18.6332 87.4568 -18.6332 -55.8079 -9.82524 87.4568 -9.82524 -4.04951 GPRESSAVG: 48796000 42.3604 -18.8815 88.3509 -20.9191 -54.8764 -10.6058 84.5611 -9.65648 -4.82262 TIMING: 48796000 CPU: 93726.7, 0.00926864/step Wall: 93726.7, 0.00926864/step, 3.09985 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48796000 1913.5716 10448.9160 6884.1857 86.4702 -81562.0226 617.2085 0.0000 0.0000 24479.2661 -37132.4045 311.0857 -61611.6706 -36944.8024 309.7870 -143.5235 -144.2295 349120.5062 -6.1428 -5.7795 LDB: ============= START OF LOAD BALANCING ============== 93730.1 LDB: ============== END OF LOAD BALANCING =============== 93730.1 LDB: =============== DONE WITH MIGRATION ================ 93730.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93730.5 LDB: Largest compute 732 load 0.043004 is 13.0% of average load 0.330385 LDB: Average compute 0.011245 is 3.4% of average load 0.330385 LDB: TIME 93730.5 LOAD: AVG 0.330385 MAX 0.352723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93730.5 LOAD: AVG 0.330385 MAX 0.352723 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93730.5 LOAD: AVG 0.330385 MAX 0.348137 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93730.5 LDB: =============== DONE WITH MIGRATION ================ 93730.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48796500 466.346 43.5243 -363.243 43.5243 -4.02011 49.174 -363.243 49.174 323.672 GPRESSURE: 48796500 384.12 78.9407 -457.145 191.091 173.513 -121.932 -63.0575 102.016 295.368 PRESSAVG: 48796500 5.8161 -31.2161 -2.27414 -31.2161 -38.1539 -66.6327 -2.27414 -66.6327 29.6883 GPRESSAVG: 48796500 6.9839 -31.683 -2.42854 -31.1987 -37.1307 -65.7948 0.0552287 -69.0283 29.7608 TIMING: 48796500 CPU: 93731.3, 0.0092658/step Wall: 93731.3, 0.0092658/step, 3.09761 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48796500 1893.5348 10470.2488 6938.5263 86.5541 -81086.5954 429.5565 0.0000 0.0000 24342.5690 -36925.6059 309.3485 -61268.1748 -36756.9472 310.7389 261.9991 284.3338 350413.7320 -0.8832 -0.1287 PRESSURE: 48797000 40.3256 86.4781 24.7252 86.4781 -387.574 251.385 24.7252 251.385 842.712 GPRESSURE: 48797000 44.1034 54.4557 -85.8731 228.796 -232.101 139.101 -79.1783 300.858 761.276 PRESSAVG: 48797000 -9.82244 -9.26239 62.4574 -9.26239 3.64153 24.1244 62.4574 24.1244 -11.1474 GPRESSAVG: 48797000 -9.72197 -10.4465 63.8203 -8.17992 3.62152 21.7166 62.1877 27.7148 -11.4868 TIMING: 48797000 CPU: 93736, 0.00927852/step Wall: 93736, 0.00927852/step, 3.10057 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48797000 1877.5903 10452.9166 6892.1574 103.7687 -81385.2340 693.1208 0.0000 0.0000 24482.0472 -36883.6330 311.1210 -61365.6802 -36708.2174 310.6893 165.1545 191.0929 349715.3552 -5.7761 -5.8624 PRESSURE: 48797500 -382.125 3.00218 -168.494 3.00218 -274.67 -11.8789 -168.494 -11.8789 85.5743 GPRESSURE: 48797500 -410.013 64.5996 -130.287 -50.783 -102.907 -64.737 -201.601 -160.334 8.8422 PRESSAVG: 48797500 -28.4168 -14.081 29.8718 -14.081 39.6817 18.9678 29.8718 18.9678 -0.0609208 GPRESSAVG: 48797500 -28.983 -13.5223 28.676 -15.0585 38.9823 20.3758 29.4143 17.8415 -0.428117 TIMING: 48797500 CPU: 93740.6, 0.00931859/step Wall: 93740.6, 0.00931859/step, 3.11267 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48797500 1907.9606 10560.4053 6940.5647 92.4506 -81150.1244 399.9093 0.0000 0.0000 24311.6470 -36937.1869 308.9556 -61248.8339 -36761.4432 310.1820 -190.4072 -168.0258 350141.5530 3.7347 3.1904 LDB: ============= START OF LOAD BALANCING ============== 93744.9 LDB: ============== END OF LOAD BALANCING =============== 93744.9 LDB: =============== DONE WITH MIGRATION ================ 93744.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93745.3 LDB: Largest compute 3084 load 0.044495 is 13.5% of average load 0.329484 LDB: Average compute 0.011252 is 3.4% of average load 0.329484 LDB: TIME 93745.3 LOAD: AVG 0.329484 MAX 0.353665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93745.3 LOAD: AVG 0.329484 MAX 0.353665 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93745.3 LOAD: AVG 0.329484 MAX 0.347179 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93745.3 LDB: =============== DONE WITH MIGRATION ================ 93745.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48798000 -254.535 37.0184 -40.5786 37.0184 -203.198 43.8987 -40.5786 43.8987 -539.191 GPRESSURE: 48798000 -138.448 18.3317 -74.4885 18.966 -248.431 2.13297 148.622 -69.7101 -608.934 PRESSAVG: 48798000 -18.3439 -6.8882 -3.34958 -6.8882 37.3386 -13.5242 -3.34958 -13.5242 -2.27789 GPRESSAVG: 48798000 -16.181 -5.57379 -2.68114 -7.44927 37.4874 -13.6264 -3.02778 -13.0356 -1.62097 TIMING: 48798000 CPU: 93745.3, 0.00930203/step Wall: 93745.3, 0.00930203/step, 3.10584 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48798000 1835.1042 10458.9089 6912.0313 88.2114 -81315.9654 359.8493 0.0000 0.0000 24469.8695 -37191.9908 310.9663 -61661.8603 -37002.5286 310.5381 -332.3080 -331.9381 350040.3692 5.5723 6.5618 PRESSURE: 48798500 -128.492 -328.286 15.0275 -328.286 24.1712 27.0961 15.0275 27.0961 75.0595 GPRESSURE: 48798500 -257.615 -158.668 75.7448 -220.76 261.894 -50.7361 -52.2539 137.194 16.9128 PRESSAVG: 48798500 30.8819 -17.3176 11.2496 -17.3176 15.8439 21.2947 11.2496 21.2947 4.95044 GPRESSAVG: 48798500 31.8107 -15.6314 11.04 -20.4712 16.6973 21.9845 9.58284 22.2431 4.91687 TIMING: 48798500 CPU: 93749.9, 0.00924867/step Wall: 93749.9, 0.00924867/step, 3.08674 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48798500 1885.4550 10361.1427 6932.3028 100.0959 -81442.9329 624.8820 0.0000 0.0000 24341.1286 -37197.9259 309.3302 -61539.0545 -37014.6524 310.8724 -9.7537 7.0641 349717.2684 17.2254 17.8083 PRESSURE: 48799000 -119.006 -181.1 83.5078 -181.1 110.039 294.469 83.5078 294.469 220.761 GPRESSURE: 48799000 -150.598 -122.114 174.614 -199.821 166.744 239.386 173.897 309.813 217.471 PRESSAVG: 48799000 51.8452 -18.4399 24.1409 -18.4399 -14.1194 -17.9137 24.1409 -17.9137 39.6929 GPRESSAVG: 48799000 52.6231 -19.3872 25.9318 -16.6925 -14.3208 -18.833 24.2149 -17.7321 40.4222 TIMING: 48799000 CPU: 93754.6, 0.0093079/step Wall: 93754.6, 0.0093079/step, 3.10522 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48799000 1924.0726 10380.1608 6933.9115 90.7600 -81356.7985 604.5805 0.0000 0.0000 24252.7231 -37170.5901 308.2068 -61423.3132 -36995.0103 308.6540 70.5981 77.8721 349022.7258 25.8062 26.2415 LDB: ============= START OF LOAD BALANCING ============== 93759.8 LDB: ============== END OF LOAD BALANCING =============== 93759.8 LDB: =============== DONE WITH MIGRATION ================ 93759.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93760.2 LDB: Largest compute 3084 load 0.042870 is 13.0% of average load 0.328737 LDB: Average compute 0.011229 is 3.4% of average load 0.328737 LDB: TIME 93760.2 LOAD: AVG 0.328737 MAX 0.350051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93760.2 LOAD: AVG 0.328737 MAX 0.350051 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93760.2 LOAD: AVG 0.328737 MAX 0.345569 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93760.2 LDB: =============== DONE WITH MIGRATION ================ 93760.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48799500 -280.407 265.356 294.605 265.356 -216.552 98.8166 294.605 98.8166 117.928 GPRESSURE: 48799500 -29.7647 200.16 258.152 36.6461 -237.826 71.3262 110.867 87.5129 -31.9138 PRESSAVG: 48799500 -23.5669 -5.53956 35.6002 -5.53956 5.85773 10.7294 35.6002 10.7294 -8.97183 GPRESSAVG: 48799500 -23.7989 -1.79304 35.2659 -6.69887 5.0225 13.4893 34.0158 8.90016 -9.55046 TIMING: 48799500 CPU: 93759.2, 0.00932328/step Wall: 93759.2, 0.00932328/step, 3.10906 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48799500 1877.4816 10435.0848 6998.6048 86.3566 -81313.5815 575.4055 0.0000 0.0000 24462.6957 -36877.9526 310.8751 -61340.6483 -36698.6065 310.0051 -126.3436 -99.8350 350420.5651 -8.8937 -9.4423 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 -376.145 180.074 203.622 180.074 -179.987 -149.934 203.622 -149.934 62.077 GPRESSURE: 48800000 -362.273 290.957 116.565 208.566 -123.405 -182.242 172.751 -34.103 75.1997 PRESSAVG: 48800000 17.7416 64.3011 26.5271 64.3011 -40.5423 -27.0768 26.5271 -27.0768 -28.7319 GPRESSAVG: 48800000 18.683 61.8026 26.7037 68.0153 -41.5569 -28.1999 26.5279 -27.8176 -28.921 TIMING: 48800000 CPU: 93763.9, 0.00932003/step Wall: 93763.9, 0.00932003/step, 3.10668 hours remaining, 3950.980469 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: 48800000 1932.7245 10563.1564 6912.2669 99.6285 -81076.5565 485.6143 0.0000 0.0000 24142.9900 -36940.1759 306.8123 -61083.1659 -36766.8476 310.0551 -164.6852 -136.8262 351748.3119 -17.1775 -17.2650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48800000 PRESSURE: 48800500 179.837 53.0426 111.866 53.0426 248.609 70.6936 111.866 70.6936 -365.258 GPRESSURE: 48800500 85.465 -19.8523 -0.771341 258.312 241.004 112.795 160.744 32.1055 -169.917 PRESSAVG: 48800500 -17.9775 62.3459 71.0218 62.3459 56.1062 -23.3263 71.0218 -23.3263 -4.37757 GPRESSAVG: 48800500 -17.9782 64.5012 70.0076 58.0386 56.0346 -23.1053 72.1454 -23.981 -4.17082 TIMING: 48800500 CPU: 93768.5, 0.00927806/step Wall: 93768.5, 0.00927806/step, 3.0914 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48800500 1878.9766 10518.0936 6898.0074 86.4254 -81054.4789 315.6015 0.0000 0.0000 24500.9114 -36856.4629 311.3608 -61357.3743 -36680.7449 311.2246 21.0628 52.1838 349999.9231 11.2504 11.2952 LDB: ============= START OF LOAD BALANCING ============== 93774.7 LDB: ============== END OF LOAD BALANCING =============== 93774.7 LDB: =============== DONE WITH MIGRATION ================ 93774.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93775.1 LDB: Largest compute 3084 load 0.046240 is 14.0% of average load 0.330666 LDB: Average compute 0.011263 is 3.4% of average load 0.330666 LDB: TIME 93775.1 LOAD: AVG 0.330666 MAX 0.35651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93775.1 LOAD: AVG 0.330666 MAX 0.35651 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93775.1 LOAD: AVG 0.330666 MAX 0.348259 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93775.1 LDB: =============== DONE WITH MIGRATION ================ 93775.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48801000 -145.686 123.021 199.925 123.021 -291.559 64.7869 199.925 64.7869 313.475 GPRESSURE: 48801000 -202.886 49.1066 350.209 353.107 -130.891 23.3199 57.8596 -96.6489 239.977 PRESSAVG: 48801000 -31.9059 11.9876 15.2118 11.9876 5.30612 -27.5267 15.2118 -27.5267 -24.8966 GPRESSAVG: 48801000 -31.2878 10.6764 17.0177 10.4158 5.77233 -28.7291 14.4795 -27.5836 -24.8253 TIMING: 48801000 CPU: 93773.2, 0.00930219/step Wall: 93773.2, 0.00930219/step, 3.09815 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48801000 1914.3275 10511.2690 6937.3815 89.4769 -81505.0436 805.1608 0.0000 0.0000 24349.9030 -36897.5248 309.4417 -61247.4279 -36723.3135 310.3287 -41.2566 -31.2666 349925.8423 -17.1655 -16.7803 PRESSURE: 48801500 -130.559 -163.038 68.6613 -163.038 -19.0793 512.251 68.6613 512.251 200.976 GPRESSURE: 48801500 -52.1923 1.02896 4.12711 -210.358 79.869 481.228 139.947 575.753 121.268 PRESSAVG: 48801500 2.64861 32.0623 10.4335 32.0623 -18.753 26.6021 10.4335 26.6021 -2.33001 GPRESSAVG: 48801500 1.78096 30.3306 9.52944 32.5453 -19.0012 26.7426 10.6122 27.0111 -0.345401 TIMING: 48801500 CPU: 93777.8, 0.00923979/step Wall: 93777.8, 0.00923979/step, 3.07608 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48801500 1907.6515 10505.2632 6985.1996 82.9737 -81704.6340 813.4015 0.0000 0.0000 24346.9751 -37063.1694 309.4045 -61410.1444 -36883.4872 310.0045 17.1127 49.6482 349578.9150 -6.1448 -5.8552 PRESSURE: 48802000 -444.23 -89.1035 135.467 -89.1035 -481.214 35.8112 135.467 35.8112 -193.547 GPRESSURE: 48802000 -294.715 -99.9817 79.8859 151.612 -565.431 -74.2824 123.404 -111.761 -144.633 PRESSAVG: 48802000 -9.12632 -18.606 57.3027 -18.606 -11.3042 -54.2911 57.3027 -54.2911 -36.714 GPRESSAVG: 48802000 -9.8032 -18.4209 56.5684 -18.2849 -9.59272 -53.6942 55.28 -53.9232 -35.0015 TIMING: 48802000 CPU: 93782.4, 0.00929629/step Wall: 93782.4, 0.0092963/step, 3.0936 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48802000 1939.2949 10441.0875 6926.4478 82.8521 -81376.4767 594.3260 0.0000 0.0000 24460.5775 -36931.8909 310.8482 -61392.4684 -36763.4668 310.2304 -372.9969 -334.9264 351883.7057 -19.0482 -18.1325 PRESSURE: 48802500 -644.189 -117.138 90.4307 -117.138 -822.325 206.282 90.4307 206.282 -317.358 GPRESSURE: 48802500 -647.305 -257.184 63.3853 -73.2582 -772.442 168.56 59.5686 178.026 -397.644 PRESSAVG: 48802500 16.8617 4.42834 -23.6701 4.42834 20.7427 31.9041 -23.6701 31.9041 35.8079 GPRESSAVG: 48802500 15.5301 2.14306 -22.3281 4.28558 22.281 31.3043 -25.042 30.0489 36.7371 TIMING: 48802500 CPU: 93787.1, 0.00922503/step Wall: 93787.1, 0.00922503/step, 3.0686 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48802500 1924.2754 10404.9681 6956.8143 88.7266 -81208.5834 377.4366 0.0000 0.0000 24343.1425 -37113.2200 309.3558 -61456.3624 -36944.1311 310.8861 -594.6238 -605.7971 350699.5679 24.4708 24.8494 LDB: ============= START OF LOAD BALANCING ============== 93789.5 LDB: ============== END OF LOAD BALANCING =============== 93789.5 LDB: =============== DONE WITH MIGRATION ================ 93789.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93789.9 LDB: Largest compute 1084 load 0.043583 is 13.3% of average load 0.328373 LDB: Average compute 0.011217 is 3.4% of average load 0.328373 LDB: TIME 93789.9 LOAD: AVG 0.328373 MAX 0.356314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93789.9 LOAD: AVG 0.328373 MAX 0.356314 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93789.9 LOAD: AVG 0.328373 MAX 0.346229 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93789.9 LDB: =============== DONE WITH MIGRATION ================ 93789.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48803000 -681.168 95.8341 -328.007 95.8341 -110.929 -214.493 -328.007 -214.493 488.744 GPRESSURE: 48803000 -530.097 55.0576 -261.49 50.2792 -75.8191 -246 -235.264 -22.036 372.731 PRESSAVG: 48803000 -9.40874 10.7371 -33.651 10.7371 -14.4919 -11.6804 -33.651 -11.6804 6.62385 GPRESSAVG: 48803000 -11.3328 12.1661 -32.5968 8.80331 -14.7427 -11.636 -33.8769 -8.46622 6.77075 TIMING: 48803000 CPU: 93791.7, 0.00927915/step Wall: 93791.7, 0.00927915/step, 3.08532 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48803000 1959.9812 10507.9681 6909.9992 86.0575 -81612.6883 608.4787 0.0000 0.0000 24474.5545 -37065.6490 311.0258 -61540.2035 -36889.8538 309.7227 -101.1177 -77.7286 350212.6832 -5.7589 -6.4349 PRESSURE: 48803500 -724.474 30.7573 -216.602 30.7573 151.709 442.755 -216.602 442.755 333.074 GPRESSURE: 48803500 -395.491 -32.9219 -365.46 25.1554 -21.3015 435.449 -69.1429 327.937 203.688 PRESSAVG: 48803500 -14.9792 -20.6677 -16.3165 -20.6677 -53.7513 12.7876 -16.3165 12.7876 10.2261 GPRESSAVG: 48803500 -12.8395 -20.8398 -17.8511 -21.2051 -54.8613 11.9325 -16.5173 10.1769 8.6161 TIMING: 48803500 CPU: 93796.3, 0.0092121/step Wall: 93796.3, 0.0092121/step, 3.06174 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48803500 1911.0578 10424.0761 6914.6255 79.8919 -81181.5943 539.3075 0.0000 0.0000 24633.0522 -36679.5833 313.0400 -61312.6355 -36487.2363 310.4909 -79.8971 -71.0350 350443.7971 -19.5014 -19.6949 PRESSURE: 48804000 168.217 245.494 50.1228 245.494 -267.339 -230.853 50.1228 -230.853 35.9248 GPRESSURE: 48804000 -20.0578 308.417 65.2418 199.331 -158.692 -112.922 -3.10782 -253.109 138.696 PRESSAVG: 48804000 -18.2822 -2.55663 59.6702 -2.55663 30.4229 19.9334 59.6702 19.9334 17.2095 GPRESSAVG: 48804000 -17.6442 -3.72275 58.4534 -1.33234 29.6296 19.1329 60.0415 18.0725 18.788 TIMING: 48804000 CPU: 93800.9, 0.00925781/step Wall: 93800.9, 0.00925781/step, 3.07565 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48804000 1882.3019 10594.6635 6923.9054 94.7302 -81233.5947 436.8938 0.0000 0.0000 24606.5470 -36694.5529 312.7032 -61301.0999 -36513.4792 311.7273 -21.0657 -13.3513 349001.0061 9.7834 10.2578 LDB: ============= START OF LOAD BALANCING ============== 93804.3 LDB: ============== END OF LOAD BALANCING =============== 93804.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93804.3 LDB: ============= START OF LOAD BALANCING ============== 93804.7 LDB: Largest compute 1084 load 0.044087 is 13.4% of average load 0.329983 LDB: Average compute 0.011236 is 3.4% of average load 0.329983 LDB: TIME 93804.7 LOAD: AVG 0.329983 MAX 0.357421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93804.7 LOAD: AVG 0.329983 MAX 0.357421 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93804.7 LOAD: AVG 0.329983 MAX 0.347723 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93804.7 LDB: =============== DONE WITH MIGRATION ================ 93804.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48804500 -437.503 112.553 99.3908 112.553 401.391 -73.2668 99.3908 -73.2668 -104.499 GPRESSURE: 48804500 -207.688 27.7373 119.324 201.979 294.73 -0.176663 136.823 -2.27677 -154.09 PRESSAVG: 48804500 -28.3531 -24.5716 22.5237 -24.5716 3.01654 19.0107 22.5237 19.0107 -8.69327 GPRESSAVG: 48804500 -26.3489 -25.0921 22.187 -24.6873 1.99209 19.5517 21.2897 17.7113 -9.58773 TIMING: 48804500 CPU: 93805.6, 0.00932318/step Wall: 93805.6, 0.00932318/step, 3.09607 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48804500 1888.7094 10452.0017 6873.1822 93.7877 -81480.0492 630.7696 0.0000 0.0000 24634.0260 -36907.5726 313.0524 -61541.5985 -36728.5700 311.5216 -46.8706 -22.3492 348975.5940 -11.3433 -11.3149 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 -140.365 -527.698 106.564 -527.698 -223.494 -380.435 106.564 -380.435 -339.327 GPRESSURE: 48805000 -233.364 -416.178 137.611 -384.915 -158.098 -446.602 65.2222 -34.7957 -257.154 PRESSAVG: 48805000 -29.5547 -8.16263 30.157 -8.16263 14.7243 2.44771 30.157 2.44771 17.7538 GPRESSAVG: 48805000 -30.8884 -5.42113 30.5844 -7.04412 16.0733 1.78076 30.1281 2.17307 17.0233 TIMING: 48805000 CPU: 93810.2, 0.00931325/step Wall: 93810.2, 0.00931325/step, 3.09148 hours remaining, 3950.980469 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: 48805000 1946.5330 10422.8309 6923.7955 95.6433 -81147.4458 479.2499 0.0000 0.0000 24440.4476 -36838.9455 310.5924 -61279.3931 -36661.4954 311.5442 -234.3950 -216.2053 349692.0485 0.9745 0.7361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48805000 PRESSURE: 48805500 -362.289 -229.704 -70.0212 -229.704 -98.6731 -20.1123 -70.0212 -20.1123 142.215 GPRESSURE: 48805500 -289.636 -279.523 52.4311 -76.7624 -98.0853 1.35245 72.2399 -87.2871 146.851 PRESSAVG: 48805500 73.1762 -12.8264 3.11475 -12.8264 -47.0764 -0.738495 3.11475 -0.738495 12.8307 GPRESSAVG: 48805500 71.925 -13.143 3.9884 -12.1825 -46.4662 2.38631 3.01204 -0.647264 13.3439 TIMING: 48805500 CPU: 93814.9, 0.00935767/step Wall: 93814.9, 0.00935767/step, 3.10493 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48805500 1902.9186 10503.7318 6946.0601 91.5720 -81322.9587 398.6868 0.0000 0.0000 24314.2179 -37165.7716 308.9882 -61479.9895 -36986.1279 310.2910 -106.2490 -80.2900 349138.4378 12.9768 12.9342 LDB: ============= START OF LOAD BALANCING ============== 93819.3 LDB: ============== END OF LOAD BALANCING =============== 93819.3 LDB: =============== DONE WITH MIGRATION ================ 93819.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93819.6 LDB: Largest compute 3083 load 0.045000 is 13.6% of average load 0.330199 LDB: Average compute 0.011257 is 3.4% of average load 0.330199 LDB: TIME 93819.6 LOAD: AVG 0.330199 MAX 0.351261 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93819.6 LOAD: AVG 0.330199 MAX 0.351261 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93819.6 LOAD: AVG 0.330199 MAX 0.347721 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93819.7 LDB: =============== DONE WITH MIGRATION ================ 93819.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48806000 585.987 -107.462 -158.103 -107.462 458.28 29.9734 -158.103 29.9734 293.185 GPRESSURE: 48806000 511.657 -111.398 9.87693 77.8983 497.241 -132.748 122.132 71.1327 333.213 PRESSAVG: 48806000 74.5945 -24.9619 -2.15066 -24.9619 -35.7124 28.7352 -2.15066 28.7352 -19.643 GPRESSAVG: 48806000 72.3326 -27.1025 -1.3239 -25.6623 -36.5254 28.4521 -0.114924 28.6093 -19.4063 TIMING: 48806000 CPU: 93819.6, 0.00935449/step Wall: 93819.6, 0.00935449/step, 3.10257 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48806000 1933.0325 10424.8629 6894.9952 91.7636 -81552.3205 795.3043 0.0000 0.0000 24376.8493 -37035.5127 309.7842 -61412.3620 -36845.1370 309.6650 445.8174 447.3699 350149.5325 6.4131 5.4670 PRESSURE: 48806500 422.516 -40.0012 317.679 -40.0012 -56.6951 -211.589 317.679 -211.589 420.483 GPRESSURE: 48806500 336.314 -35.4115 189.824 -128.978 112.982 -131.401 304.008 -184.083 354.921 PRESSAVG: 48806500 43.7239 12.4717 -19.7056 12.4717 -20.3743 0.32336 -19.7056 0.32336 7.39841 GPRESSAVG: 48806500 43.4413 13.949 -19.5282 13.2132 -20.7667 2.08086 -22.5801 1.09219 6.53653 TIMING: 48806500 CPU: 93824.2, 0.00929657/step Wall: 93824.2, 0.00929657/step, 3.08207 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48806500 1935.2114 10467.0868 6923.6288 83.6743 -81812.8349 819.5209 0.0000 0.0000 24369.0527 -37214.6602 309.6851 -61583.7128 -37035.9504 309.0350 262.1013 268.0725 349045.3298 10.2493 9.7371 PRESSURE: 48807000 815.426 138.223 -267.677 138.223 67.8215 -228.189 -267.677 -228.189 -285.216 GPRESSURE: 48807000 679.341 12.0755 -98.0051 116.527 174.443 -131.344 -200.364 -17.3825 -163.37 PRESSAVG: 48807000 -20.9728 26.6562 -16.6808 26.6562 17.1824 22.7581 -16.6808 22.7581 15.0102 GPRESSAVG: 48807000 -20.4038 25.8533 -15.9262 26.1856 17.0928 22.8284 -15.0227 23.5543 15.7469 TIMING: 48807000 CPU: 93828.9, 0.00928422/step Wall: 93828.9, 0.00928422/step, 3.07669 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48807000 1892.7218 10330.4108 6962.6289 100.9579 -81627.1436 788.2152 0.0000 0.0000 24393.9418 -37158.2672 310.0014 -61552.2090 -36987.5991 310.0230 199.3436 230.1380 348930.4351 3.7399 4.1453 LDB: ============= START OF LOAD BALANCING ============== 93834.1 LDB: ============== END OF LOAD BALANCING =============== 93834.1 LDB: =============== DONE WITH MIGRATION ================ 93834.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93834.5 LDB: Largest compute 3084 load 0.049538 is 15.1% of average load 0.328740 LDB: Average compute 0.011235 is 3.4% of average load 0.328740 LDB: TIME 93834.5 LOAD: AVG 0.32874 MAX 0.35363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93834.5 LOAD: AVG 0.32874 MAX 0.35363 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93834.5 LOAD: AVG 0.32874 MAX 0.346112 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93834.5 LDB: =============== DONE WITH MIGRATION ================ 93834.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48807500 -224.816 120.654 232.411 120.654 370.335 -251.09 232.411 -251.09 502.425 GPRESSURE: 48807500 -285.966 254.274 338.144 237.627 512.701 -244.572 230.46 -298.991 495.236 PRESSAVG: 48807500 -43.7931 10.6972 39.1132 10.6972 69.6356 -39.1395 39.1132 -39.1395 32.839 GPRESSAVG: 48807500 -42.6431 10.7543 38.5895 12.0426 68.3447 -38.0496 38.583 -38.5321 31.6196 TIMING: 48807500 CPU: 93833.5, 0.00919466/step Wall: 93833.5, 0.00919466/step, 3.04573 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48807500 1869.8450 10568.6245 6958.5409 83.2218 -81676.1565 850.7906 0.0000 0.0000 24401.4991 -36943.6348 310.0974 -61345.1338 -36765.7931 310.3550 215.9813 240.6569 351015.8019 19.5605 19.1070 PRESSURE: 48808000 24.3326 67.4599 268.425 67.4599 22.2089 124.291 268.425 124.291 -442.102 GPRESSURE: 48808000 66.6108 113.153 105.573 -7.44043 -25.4901 49.6562 303.86 10.819 -381.769 PRESSAVG: 48808000 -46.7939 13.636 3.99397 13.636 18.9863 -10.9811 3.99397 -10.9811 -5.80418 GPRESSAVG: 48808000 -47.7293 11.455 3.86718 12.2036 20.0289 -10.2948 4.4767 -10.6954 -3.02987 TIMING: 48808000 CPU: 93838.1, 0.00920756/step Wall: 93838.1, 0.00920756/step, 3.04873 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48808000 1880.4893 10454.5133 6884.1457 94.6758 -81541.6973 609.3391 0.0000 0.0000 24330.6844 -37287.8496 309.1975 -61618.5340 -37117.5932 309.2713 -131.8536 -113.5495 348929.1633 -11.2039 -10.2434 PRESSURE: 48808500 228.486 -232.5 -72.5523 -232.5 -168.661 -24.5841 -72.5523 -24.5841 -301.394 GPRESSURE: 48808500 138.81 -211.419 111.06 -216.29 -43.9182 84.1117 -15.5998 -105.559 -285.354 PRESSAVG: 48808500 -87.0038 -28.3607 22.1752 -28.3607 121.912 37.7804 22.1752 37.7804 9.57793 GPRESSAVG: 48808500 -84.6926 -31.4735 22.6323 -26.2001 122.439 39.8787 23.6996 34.7194 8.60532 TIMING: 48808500 CPU: 93842.7, 0.00925941/step Wall: 93842.7, 0.00925941/step, 3.06461 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48808500 1887.1908 10502.0161 6945.0409 85.9283 -81159.4411 479.4127 0.0000 0.0000 24504.7992 -36755.0532 311.4102 -61259.8523 -36569.9234 309.9455 -80.5227 -63.4873 349848.3021 14.8286 15.4504 LDB: ============= START OF LOAD BALANCING ============== 93848.9 LDB: ============== END OF LOAD BALANCING =============== 93848.9 LDB: =============== DONE WITH MIGRATION ================ 93848.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93849.3 LDB: Largest compute 732 load 0.044878 is 13.6% of average load 0.328987 LDB: Average compute 0.011222 is 3.4% of average load 0.328987 LDB: TIME 93849.3 LOAD: AVG 0.328987 MAX 0.355248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93849.3 LOAD: AVG 0.328987 MAX 0.355248 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93849.3 LOAD: AVG 0.328987 MAX 0.346167 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93849.3 LDB: =============== DONE WITH MIGRATION ================ 93849.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48809000 156.196 -51.8468 88.7767 -51.8468 17.0332 -163.799 88.7767 -163.799 218.898 GPRESSURE: 48809000 -18.7745 -138.035 -73.8999 -298.438 282.627 -252.586 -0.246257 -41.2126 190.224 PRESSAVG: 48809000 -63.271 -31.1275 30.2959 -31.1275 64.2667 16.4799 30.2959 16.4799 -4.95176 GPRESSAVG: 48809000 -64.0572 -30.3447 30.6411 -33.5915 64.2467 17.0958 31.199 15.3018 -4.93052 TIMING: 48809000 CPU: 93847.4, 0.00927957/step Wall: 93847.4, 0.00927957/step, 3.06999 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48809000 1905.6881 10534.5753 6915.8764 77.0736 -81568.3509 702.3054 0.0000 0.0000 24469.8400 -36962.9920 310.9659 -61432.8320 -36780.1836 311.1747 130.7088 151.3588 349856.7401 -1.3187 -1.5803 PRESSURE: 48809500 -463.402 -191.077 -370.315 -191.077 -93.9525 9.41154 -370.315 9.41154 -9.63015 GPRESSURE: 48809500 -334.644 -401.022 -396.466 -324.539 -140.974 -60.4331 -408.182 44.8286 -80.5648 PRESSAVG: 48809500 -34.6245 5.83174 15.9254 5.83174 91.6933 16.0332 15.9254 16.0332 -29.9732 GPRESSAVG: 48809500 -34.0318 5.25681 13.615 5.49482 90.8215 14.4031 13.7359 14.5913 -29.8724 TIMING: 48809500 CPU: 93852, 0.00924946/step Wall: 93852, 0.00924946/step, 3.05874 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48809500 1899.0771 10477.5264 6859.8091 86.2712 -81332.8608 345.3828 0.0000 0.0000 24311.5295 -37353.2647 308.9541 -61664.7942 -37179.2222 309.5362 -188.9949 -185.3942 349317.9143 9.0319 8.9725 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 366.797 -76.0929 119.741 -76.0929 265.902 219.267 119.741 219.267 450.931 GPRESSURE: 48810000 331.479 12.4736 105.27 -150.232 371.09 157.345 169.321 175.483 422.701 PRESSAVG: 48810000 -50.1129 10.3773 39.6367 10.3773 106.033 -4.8584 39.6367 -4.8584 16.5015 GPRESSAVG: 48810000 -52.1736 9.41948 41.0241 8.4356 107.654 -6.13593 39.939 -4.0832 16.8711 TIMING: 48810000 CPU: 93856.6, 0.00926248/step Wall: 93856.6, 0.00926248/step, 3.06176 hours remaining, 3950.980469 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: 48810000 1947.2728 10492.2080 6934.0831 86.2468 -81728.5546 840.4843 0.0000 0.0000 24489.4209 -36938.8387 311.2147 -61428.2596 -36761.4085 310.0664 361.2100 375.0900 349300.9808 24.1406 24.1173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48810000 PRESSURE: 48810500 226.17 156.424 -16.1511 156.424 334.819 -160.807 -16.1511 -160.807 192.544 GPRESSURE: 48810500 256.355 172.856 64.475 220.225 291.695 -176.342 -83.6903 -221.175 187.875 PRESSAVG: 48810500 3.55757 -22.7371 31.5697 -22.7371 43.5552 -41.4084 31.5697 -41.4084 -14.1551 GPRESSAVG: 48810500 4.59609 -22.3366 28.9504 -21.7197 41.6447 -41.0035 31.7209 -41.2543 -13.8114 TIMING: 48810500 CPU: 93861.3, 0.00928149/step Wall: 93861.3, 0.00928149/step, 3.06676 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48810500 1910.2249 10496.3771 6909.0991 89.0853 -81649.5648 762.7322 0.0000 0.0000 24272.0389 -37210.0071 308.4522 -61482.0461 -37035.1833 309.7486 251.1776 245.3081 348714.2442 10.9859 10.8098 LDB: ============= START OF LOAD BALANCING ============== 93863.7 LDB: ============== END OF LOAD BALANCING =============== 93863.7 LDB: =============== DONE WITH MIGRATION ================ 93863.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93864.1 LDB: Largest compute 3084 load 0.044885 is 13.6% of average load 0.329787 LDB: Average compute 0.011226 is 3.4% of average load 0.329787 LDB: TIME 93864.1 LOAD: AVG 0.329787 MAX 0.354944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93864.1 LOAD: AVG 0.329787 MAX 0.354944 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93864.1 LOAD: AVG 0.329787 MAX 0.345877 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93864.1 LDB: =============== DONE WITH MIGRATION ================ 93864.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48811000 587.075 -128.616 -375.113 -128.616 -395.417 97.3044 -375.113 97.3044 29.2057 GPRESSURE: 48811000 495.461 -157.271 -338.774 -67.0865 -220.532 -6.98674 -115.059 191.506 43.4498 PRESSAVG: 48811000 -18.8096 9.74052 83.1193 9.74052 30.7178 -36.7213 83.1193 -36.7213 7.48256 GPRESSAVG: 48811000 -19.168 8.69717 81.1538 8.14382 30.2333 -34.9057 82.8784 -37.0844 7.70726 TIMING: 48811000 CPU: 93865.9, 0.00926964/step Wall: 93865.9, 0.00926964/step, 3.06156 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48811000 1913.6889 10456.5294 6912.9909 86.9567 -81248.1443 505.6458 0.0000 0.0000 24247.1151 -37125.2175 308.1355 -61372.3326 -36951.8905 310.0264 73.6213 106.1261 349190.0424 6.4636 6.2575 PRESSURE: 48811500 -184.532 -104.613 -319.127 -104.613 -403.787 -187.104 -319.127 -187.104 -757.941 GPRESSURE: 48811500 -137.498 -243.653 -288.537 -96.4447 -360.195 -148.063 -225.427 -222.312 -756.794 PRESSAVG: 48811500 -42.9929 -19.7606 30.5871 -19.7606 -8.4818 -34.8984 30.5871 -34.8984 7.40522 GPRESSAVG: 48811500 -41.7704 -20.8683 31.0257 -19.0482 -7.85972 -33.698 29.093 -33.5681 6.74194 TIMING: 48811500 CPU: 93870.5, 0.00928171/step Wall: 93870.5, 0.00928171/step, 3.06425 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48811500 1966.6287 10477.7225 6891.8463 105.5288 -81831.4005 746.9539 0.0000 0.0000 24457.8501 -37184.8703 310.8135 -61642.7204 -37014.3821 310.1986 -448.7534 -418.1625 350462.7595 -14.6898 -14.2961 PRESSURE: 48812000 -814.892 -101.086 -182.952 -101.086 -221.773 -38.9635 -182.952 -38.9635 444.394 GPRESSURE: 48812000 -773.493 -114.983 60.3824 -0.795226 -142.221 3.00189 -160.812 13.0978 378.366 PRESSAVG: 48812000 14.813 -20.3102 -26.4668 -20.3102 27.9482 10.2064 -26.4668 10.2064 14.2523 GPRESSAVG: 48812000 13.7407 -22.012 -25.7925 -20.9531 27.2776 9.22818 -26.2473 11.3624 14.0402 TIMING: 48812000 CPU: 93875.2, 0.00933339/step Wall: 93875.2, 0.00933339/step, 3.08002 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48812000 1889.0000 10452.6643 6994.2187 101.8018 -81495.3222 521.6702 0.0000 0.0000 24507.7316 -37028.2357 311.4474 -61535.9673 -36848.5081 310.6565 -197.4234 -179.1161 349917.1663 19.0045 18.3528 LDB: ============= START OF LOAD BALANCING ============== 93878.6 LDB: ============== END OF LOAD BALANCING =============== 93878.6 LDB: =============== DONE WITH MIGRATION ================ 93878.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93879 LDB: Largest compute 3083 load 0.044656 is 13.5% of average load 0.329665 LDB: Average compute 0.011249 is 3.4% of average load 0.329665 LDB: TIME 93879 LOAD: AVG 0.329665 MAX 0.357253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93879 LOAD: AVG 0.329665 MAX 0.357253 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93879 LOAD: AVG 0.329665 MAX 0.347352 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93879 LDB: =============== DONE WITH MIGRATION ================ 93879 Info: useSync: 1 useProxySync: 0 PRESSURE: 48812500 361.456 131.59 -210.7 131.59 -219.868 -60.4241 -210.7 -60.4241 102.147 GPRESSURE: 48812500 479.136 143.087 -285.168 293.078 -224.447 -168.388 -415.026 -87.4666 99.4082 PRESSAVG: 48812500 -41.6975 25.6581 -51.1483 25.6581 38.9773 13.5548 -51.1483 13.5548 5.75057 GPRESSAVG: 48812500 -41.7037 27.9122 -51.1098 26.2233 38.5802 12.9931 -50.4746 11.9268 6.85622 TIMING: 48812500 CPU: 93879.8, 0.00928991/step Wall: 93879.8, 0.00928991/step, 3.06438 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48812500 1923.2588 10392.7514 6893.7988 91.9640 -81632.6348 784.5741 0.0000 0.0000 24642.4824 -36903.8053 313.1599 -61546.2877 -36729.5541 310.6059 81.2449 118.0325 349932.1151 1.0101 1.2443 PRESSURE: 48813000 -36.7907 -192.264 -201.189 -192.264 -146.653 106.755 -201.189 106.755 263.35 GPRESSURE: 48813000 2.63047 -190.851 -72.2162 -129.431 -45.309 35.9414 -239.724 103.21 138.413 PRESSAVG: 48813000 -16.3653 -15.5122 -0.751976 -15.5122 1.35781 45.2777 -0.751977 45.2777 32.8379 GPRESSAVG: 48813000 -16.247 -17.2772 1.47343 -16.4297 2.87609 46.2724 -0.574843 45.2293 32.9575 TIMING: 48813000 CPU: 93884.5, 0.00925903/step Wall: 93884.5, 0.00925903/step, 3.05291 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48813000 1893.0530 10335.7388 6961.5460 90.5826 -81358.1391 682.5768 0.0000 0.0000 24293.4414 -37101.2004 308.7242 -61394.6418 -36925.2954 310.2480 26.6356 31.9117 350324.5095 5.9435 6.5288 PRESSURE: 48813500 678.589 -28.9786 -176.16 -28.9786 -78.8514 -77.777 -176.16 -77.777 -182.286 GPRESSURE: 48813500 630.512 77.1166 -163.474 -35.9533 37.2794 -51.0093 -357.957 -60.4834 -179.49 PRESSAVG: 48813500 1.73191 23.8917 6.95688 23.8917 -13.7014 5.50553 6.95688 5.50553 -16.462 GPRESSAVG: 48813500 0.69871 23.5858 4.72428 25.7959 -13.8882 5.43416 6.98833 7.07723 -16.5951 TIMING: 48813500 CPU: 93889.1, 0.00920791/step Wall: 93889.1, 0.00920791/step, 3.03477 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48813500 1870.8166 10426.8026 6898.2827 92.8733 -81342.8593 634.3632 0.0000 0.0000 24284.9942 -37134.7265 308.6169 -61419.7207 -36958.6177 310.3466 139.1507 162.7672 349538.3219 -9.4772 -9.9282 LDB: ============= START OF LOAD BALANCING ============== 93893.4 LDB: ============== END OF LOAD BALANCING =============== 93893.4 LDB: =============== DONE WITH MIGRATION ================ 93893.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93893.8 LDB: Largest compute 3083 load 0.047190 is 14.3% of average load 0.329449 LDB: Average compute 0.011231 is 3.4% of average load 0.329449 LDB: TIME 93893.8 LOAD: AVG 0.329449 MAX 0.353215 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93893.8 LOAD: AVG 0.329449 MAX 0.353215 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93893.8 LOAD: AVG 0.329449 MAX 0.346591 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93893.8 LDB: =============== DONE WITH MIGRATION ================ 93893.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48814000 -528.333 283.088 80.9965 283.088 -393.267 9.79211 80.9965 9.79211 430.431 GPRESSURE: 48814000 -453.561 208.355 -68.2266 350.039 -321.842 112.341 81.6306 14.8479 326.973 PRESSAVG: 48814000 -34.168 56.679 -5.489 56.679 14.9245 65.1359 -5.489 65.1359 1.38979 GPRESSAVG: 48814000 -33.9007 56.6738 -6.6963 56.1792 14.9125 65.8616 -8.98324 64.9409 1.86645 TIMING: 48814000 CPU: 93893.7, 0.00930666/step Wall: 93893.7, 0.00930666/step, 3.06603 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48814000 1903.6028 10414.6426 6889.5131 105.7255 -81544.6576 664.9631 0.0000 0.0000 24522.8137 -37043.3968 311.6391 -61566.2105 -36868.1901 309.7212 -163.7231 -149.4768 350377.9027 -5.9512 -5.7072 PRESSURE: 48814500 -3.8776 -16.7109 202.95 -16.7109 225.569 226.367 202.95 226.367 100.195 GPRESSURE: 48814500 141.542 84.7929 34.6134 -29.6203 80.1584 160.116 188.008 324.401 120.687 PRESSAVG: 48814500 -41.8902 -56.9343 26.0728 -56.9343 14.1098 34.5446 26.0728 34.5446 -19.2063 GPRESSAVG: 48814500 -42.3378 -56.7183 26.1772 -57.2938 14.0558 33.5394 26.3511 34.6017 -18.3308 TIMING: 48814500 CPU: 93898.4, 0.00930214/step Wall: 93898.4, 0.00930215/step, 3.06325 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48814500 1872.5893 10504.1049 6901.0498 100.5273 -81417.0840 584.2736 0.0000 0.0000 24350.9979 -37103.5411 309.4557 -61454.5390 -36926.7747 310.1501 107.2955 114.1292 348530.8249 -15.6622 -15.5376 PRESSURE: 48815000 -445.894 213.875 -370.638 213.875 416.408 -312.647 -370.638 -312.647 763.436 GPRESSURE: 48815000 -338.216 226.021 -261.736 87.8984 364.796 -304.926 -439.893 -226.062 753.134 PRESSAVG: 48815000 -49.6809 31.3488 8.40993 31.3488 26.447 -14.9133 8.40993 -14.9133 21.2131 GPRESSAVG: 48815000 -49.7082 34.5996 7.91353 30.3837 26.0359 -14.1446 9.60858 -14.2526 22.104 TIMING: 48815000 CPU: 93903.1, 0.00939208/step Wall: 93903.1, 0.00939208/step, 3.09156 hours remaining, 3950.980469 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: 48815000 1850.8687 10481.6141 6931.1090 91.7029 -81392.9470 634.2560 0.0000 0.0000 24479.7296 -36923.6667 311.0916 -61403.3963 -36743.0611 310.9614 244.6500 259.9050 349554.6665 -0.6736 -0.5228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48815000 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 LDB: ============= START OF LOAD BALANCING ============== 93908.4 LDB: ============== END OF LOAD BALANCING =============== 93908.4 LDB: =============== DONE WITH MIGRATION ================ 93908.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93908.7 LDB: Largest compute 3083 load 0.043206 is 13.1% of average load 0.329139 LDB: Average compute 0.011241 is 3.4% of average load 0.329139 LDB: TIME 93908.7 LOAD: AVG 0.329139 MAX 0.354048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93908.7 LOAD: AVG 0.329139 MAX 0.354048 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93908.7 LOAD: AVG 0.329139 MAX 0.345809 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93908.7 LDB: =============== DONE WITH MIGRATION ================ 93908.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48815500 472.035 343.467 230.812 343.467 149.177 12.8341 230.812 12.8341 -70.1101 GPRESSURE: 48815500 368.568 380.014 191.698 353.801 213.712 -3.78596 83.0855 43.9791 36.5205 PRESSAVG: 48815500 -65.1332 24.8558 -26.0122 24.8558 97.2326 -12.3177 -26.0122 -12.3177 24.3069 GPRESSAVG: 48815500 -64.8479 24.5023 -24.1992 24.8152 99.4074 -12.6543 -25.2597 -12.6788 24.3396 TIMING: 48815500 CPU: 93907.8, 0.00935092/step Wall: 93907.8, 0.00935092/step, 3.07671 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48815500 1865.8708 10485.5489 6980.9315 89.6569 -81097.2369 513.1213 0.0000 0.0000 24589.7192 -36572.3884 312.4894 -61162.1076 -36392.0210 311.4894 183.7007 206.2670 350517.1936 18.8021 19.6330 PRESSURE: 48816000 -87.4604 122.876 192.138 122.876 -22.9673 233.194 192.138 233.194 -367.05 GPRESSURE: 48816000 -104.295 189.04 60.3768 144.657 66.4903 356.938 419.048 105.171 -321.808 PRESSAVG: 48816000 29.7746 3.76785 11.3683 3.76785 28.1776 -2.89856 11.3683 -2.89856 -20.7332 GPRESSAVG: 48816000 27.5908 0.579788 13.1658 1.93937 26.1189 -2.49862 9.54789 -2.75381 -18.8454 TIMING: 48816000 CPU: 93912.4, 0.00934806/step Wall: 93912.4, 0.00934806/step, 3.07447 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48816000 1939.5110 10465.1812 6958.9959 98.3925 -81250.6127 495.2085 0.0000 0.0000 24465.5406 -36827.7830 310.9113 -61293.3235 -36646.2684 312.2134 -159.1593 -119.8708 349760.1170 12.4063 11.6214 PRESSURE: 48816500 -703.66 124.605 -368.021 124.605 -428.306 -282.08 -368.021 -282.08 -61.6726 GPRESSURE: 48816500 -648.521 77.475 -265.144 91.7863 -394.333 -488.241 -305.555 -376.451 -97.7783 PRESSAVG: 48816500 -28.7646 -10.1276 7.88117 -10.1276 47.8271 25.1301 7.88117 25.1301 9.09011 GPRESSAVG: 48816500 -29.1067 -11.7772 7.42192 -7.09684 49.2017 25.86 6.84036 24.682 7.12432 TIMING: 48816500 CPU: 93917.1, 0.00926457/step Wall: 93917.1, 0.00926457/step, 3.04573 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48816500 1939.9385 10451.3340 6951.4501 83.4916 -81331.2940 509.4603 0.0000 0.0000 24506.3515 -36889.2681 311.4299 -61395.6196 -36705.4298 311.7825 -397.8795 -380.2107 350547.1990 9.3842 9.0731 LDB: ============= START OF LOAD BALANCING ============== 93923.2 LDB: ============== END OF LOAD BALANCING =============== 93923.2 LDB: =============== DONE WITH MIGRATION ================ 93923.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93923.6 LDB: Largest compute 798 load 0.041960 is 12.7% of average load 0.329612 LDB: Average compute 0.011255 is 3.4% of average load 0.329612 LDB: TIME 93923.6 LOAD: AVG 0.329612 MAX 0.361073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93923.6 LOAD: AVG 0.329612 MAX 0.361073 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93923.6 LOAD: AVG 0.329612 MAX 0.346555 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93923.6 LDB: =============== DONE WITH MIGRATION ================ 93923.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48817000 -37.6765 20.3375 162.063 20.3375 -158.226 -15.0454 162.063 -15.0454 -29.6107 GPRESSURE: 48817000 -51.8331 -34.0983 51.2074 -19.6151 -97.2883 -48.2703 101.986 -19.9006 -67.075 PRESSAVG: 48817000 -1.68682 8.82594 -31.2589 8.82594 48.36 -5.86374 -31.2589 -5.86374 -8.52791 GPRESSAVG: 48817000 -1.08011 7.67892 -31.5622 9.09522 47.597 -3.72613 -31.8729 -6.85036 -9.22032 TIMING: 48817000 CPU: 93921.7, 0.00933664/step Wall: 93921.7, 0.00933664/step, 3.06812 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48817000 1903.2693 10393.6240 6918.2959 104.8816 -80875.9022 326.7563 0.0000 0.0000 24458.6895 -36770.3856 310.8242 -61229.0751 -36594.8688 311.0579 -75.1710 -72.0655 350938.4423 12.7151 12.4322 PRESSURE: 48817500 101.509 -138.474 215.289 -138.474 -286.565 228.972 215.289 228.972 -303.948 GPRESSURE: 48817500 84.5012 -57.0445 16.9055 -126.246 -246.512 249.552 13.4309 58.5066 -263.205 PRESSAVG: 48817500 -19.4625 8.56615 -6.19568 8.56615 16.4046 -16.4886 -6.19568 -16.4886 19.7425 GPRESSAVG: 48817500 -18.8743 8.48505 -6.18774 8.61526 17.6317 -16.9346 -6.07516 -14.0916 19.0992 TIMING: 48817500 CPU: 93926.4, 0.00925259/step Wall: 93926.4, 0.00925259/step, 3.03922 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48817500 1942.4730 10472.7471 6988.9735 96.8581 -81444.4413 498.6752 0.0000 0.0000 24252.7463 -37191.9681 308.2071 -61444.7144 -37014.5509 311.0161 -163.0015 -141.7387 350110.4369 5.5615 5.9522 PRESSURE: 48818000 568.553 -116.936 95.816 -116.936 315.426 236.706 95.816 236.706 133.806 GPRESSURE: 48818000 497.819 -200.746 81.9541 -296.495 346.698 274.708 -56.1164 166.63 146.712 PRESSAVG: 48818000 14.7164 23.1115 17.3137 23.1115 -29.3748 -44.3355 17.3137 -44.3355 7.86124 GPRESSAVG: 48818000 12.5762 25.6699 17.8658 24.62 -28.9 -46.7428 18.4383 -44.2195 6.90144 TIMING: 48818000 CPU: 93931, 0.00927582/step Wall: 93931, 0.00927582/step, 3.04556 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48818000 1933.5955 10531.1536 6924.2146 77.2144 -81609.0324 685.9601 0.0000 0.0000 24566.5881 -36890.3061 312.1954 -61456.8942 -36711.2767 310.1383 339.2615 330.4097 348830.3190 -2.2657 -3.1408 PRESSURE: 48818500 -417.086 -148.724 -25.9414 -148.724 -86.1831 16.8093 -25.9414 16.8093 -574.544 GPRESSURE: 48818500 -373.594 -167.676 -43.5041 -83.87 -80.1819 81.9982 3.41891 -63.9687 -557.848 PRESSAVG: 48818500 -84.3239 -10.4573 22.0806 -10.4573 71.7569 -10.3733 22.0806 -10.3733 -3.44414 GPRESSAVG: 48818500 -82.8465 -11.4727 20.4748 -11.7368 70.172 -10.371 19.359 -12.3868 -2.20887 TIMING: 48818500 CPU: 93935.6, 0.00928754/step Wall: 93935.6, 0.00928754/step, 3.04812 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48818500 1928.3967 10543.0704 6900.4197 91.0054 -81608.1411 626.5058 0.0000 0.0000 24582.6478 -36936.0954 312.3995 -61518.7432 -36754.9909 311.5594 -359.2711 -337.2082 349638.0316 -5.3371 -4.9611 LDB: ============= START OF LOAD BALANCING ============== 93938.1 LDB: ============== END OF LOAD BALANCING =============== 93938.1 LDB: =============== DONE WITH MIGRATION ================ 93938.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93938.5 LDB: Largest compute 3084 load 0.044823 is 13.6% of average load 0.329373 LDB: Average compute 0.011265 is 3.4% of average load 0.329373 LDB: TIME 93938.5 LOAD: AVG 0.329373 MAX 0.355023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93938.5 LOAD: AVG 0.329373 MAX 0.355023 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93938.5 LOAD: AVG 0.329373 MAX 0.347149 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93938.5 LDB: =============== DONE WITH MIGRATION ================ 93938.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48819000 -87.826 161.877 92.7519 161.877 -399.14 -279.437 92.7519 -279.437 -222.145 GPRESSURE: 48819000 -111.248 153.604 221.288 92.4137 -297.293 -370.028 215.586 -124.379 -251.649 PRESSAVG: 48819000 -21.4658 -17.9289 54.8355 -17.9289 36.2021 -41.0282 54.8355 -41.0282 10.5942 GPRESSAVG: 48819000 -22.0354 -16.5304 52.8412 -20.2905 38.1067 -39.9127 55.1792 -41.8282 10.7575 TIMING: 48819000 CPU: 93940.3, 0.00930141/step Wall: 93940.3, 0.00930141/step, 3.05138 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48819000 1896.7387 10505.7645 6964.7834 99.1389 -81629.5619 633.9137 0.0000 0.0000 24577.1847 -36952.0380 312.3301 -61529.2227 -36768.8997 311.4702 -236.3703 -220.0637 348358.8933 8.4435 8.9429 PRESSURE: 48819500 261.777 -39.6112 -57.3322 -39.6112 13.5758 192.057 -57.3322 192.057 -340.08 GPRESSURE: 48819500 265.033 -148.153 -145.111 215.822 20.8686 115.152 39.9809 193.318 -258.376 PRESSAVG: 48819500 -63.1935 -10.3228 62.0881 -10.3228 51.4265 -98.6135 62.0881 -98.6135 6.47418 GPRESSAVG: 48819500 -62.1222 -12.6724 63.1273 -7.85778 52.7173 -98.4112 61.712 -99.0169 5.98798 TIMING: 48819500 CPU: 93944.9, 0.00923225/step Wall: 93944.9, 0.00923225/step, 3.02741 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48819500 1910.2537 10433.2918 6946.8094 102.6196 -81489.2574 562.4604 0.0000 0.0000 24435.3613 -37098.4613 310.5278 -61533.8226 -36909.9054 311.0517 -21.5757 9.1750 350286.2574 -1.7642 -1.1390 WRITING COORDINATES TO DCD FILE AT STEP 48820000 WRITING COORDINATES TO RESTART FILE AT STEP 48820000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48820000 -125.55 -85.229 142.247 -85.229 1.28703 -62.5698 142.247 -62.5698 452.704 GPRESSURE: 48820000 -62.3384 -187.219 125.326 26.6239 -18.4721 -7.31477 55.7101 -61.1795 395.041 PRESSAVG: 48820000 -90.6454 11.5786 26.8134 11.5786 9.66037 -29.3201 26.8134 -29.3201 -45.5309 GPRESSAVG: 48820000 -91.4174 13.9448 26.6536 9.28953 10.3106 -31.1329 27.0555 -27.8523 -46.4365 TIMING: 48820000 CPU: 93949.5, 0.00925203/step Wall: 93949.5, 0.00925203/step, 3.03261 hours remaining, 3950.980469 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: 48820000 1847.9622 10499.3888 6942.0406 95.1647 -81301.7668 463.1564 0.0000 0.0000 24480.6007 -36973.4535 311.1027 -61454.0542 -36803.4418 310.7776 109.4804 104.7434 349494.9705 -42.1720 -42.5144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48820000 WRITING VELOCITIES TO RESTART FILE AT STEP 48820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 93952.9 LDB: ============== END OF LOAD BALANCING =============== 93952.9 LDB: =============== DONE WITH MIGRATION ================ 93952.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93953.3 LDB: Largest compute 3083 load 0.044044 is 13.4% of average load 0.329607 LDB: Average compute 0.011274 is 3.4% of average load 0.329607 LDB: TIME 93953.3 LOAD: AVG 0.329607 MAX 0.353238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93953.3 LOAD: AVG 0.329607 MAX 0.353238 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93953.3 LOAD: AVG 0.329607 MAX 0.346753 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93953.3 LDB: =============== DONE WITH MIGRATION ================ 93953.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48820500 425.516 -315.014 293.733 -315.014 142.46 246.243 293.733 246.243 638.368 GPRESSURE: 48820500 384 -363.597 342.475 -129.88 255.861 218.627 212.585 344.742 653.67 PRESSAVG: 48820500 -16.0729 13.9722 -27.9231 13.9722 24.6095 -52.4718 -27.9231 -52.4718 1.77982 GPRESSAVG: 48820500 -14.9831 16.0295 -30.0368 12.5193 25.3002 -52.8983 -27.8783 -51.4144 2.52658 TIMING: 48820500 CPU: 93954.2, 0.00928528/step Wall: 93954.2, 0.00928528/step, 3.04222 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48820500 1905.2857 10462.2092 6962.9790 108.4475 -81641.7749 690.0879 0.0000 0.0000 24543.0151 -36969.7506 311.8958 -61512.7657 -36786.4928 311.5742 402.1147 431.1770 347943.0705 3.4388 4.2812 PRESSURE: 48821000 -139.436 8.88929 82.283 8.88929 -36.5248 -111.528 82.283 -111.528 186.885 GPRESSURE: 48821000 -89.1161 -74.3233 -129.601 -41.9213 -42.3988 -131.502 -46.3341 -44.9061 169.694 PRESSAVG: 48821000 24.8294 -27.0546 -38.2608 -27.0546 55.5737 44.088 -38.2608 44.088 3.13971 GPRESSAVG: 48821000 23.5609 -28.0181 -37.0433 -28.0854 52.4781 42.9085 -38.8687 42.9603 5.21862 TIMING: 48821000 CPU: 93958.8, 0.00927041/step Wall: 93958.8, 0.00927041/step, 3.03606 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48821000 1867.3725 10398.4722 6903.1227 70.7146 -81124.0645 348.0243 0.0000 0.0000 24511.0805 -37025.2776 311.4900 -61536.3581 -36846.5816 310.5132 3.6414 12.7264 349139.6254 27.8476 27.0859 PRESSURE: 48821500 -303.381 272.297 16.0035 272.297 -249.423 -119.087 16.0035 -119.087 -99.2048 GPRESSURE: 48821500 -259.49 295.874 -88.4765 182.173 -91.7611 -147.171 304.364 -129.364 -206.827 PRESSAVG: 48821500 -89.1462 51.4115 -80.4474 51.4115 21.9725 2.07646 -80.4474 2.07646 6.65657 GPRESSAVG: 48821500 -88.5253 50.7078 -80.3461 51.2301 22.899 3.29527 -80.9657 -0.0852557 6.14686 TIMING: 48821500 CPU: 93963.4, 0.00924933/step Wall: 93963.4, 0.00924933/step, 3.02787 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48821500 1924.1662 10286.6560 6920.5082 96.3873 -81158.7059 466.2474 0.0000 0.0000 24551.6626 -36913.0781 312.0057 -61464.7408 -36735.6642 310.5691 -217.3363 -186.0260 351013.3875 -20.1724 -19.8265 LDB: ============= START OF LOAD BALANCING ============== 93967.7 LDB: ============== END OF LOAD BALANCING =============== 93967.7 LDB: =============== DONE WITH MIGRATION ================ 93967.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93968.1 LDB: Largest compute 454 load 0.044655 is 13.6% of average load 0.327949 LDB: Average compute 0.011199 is 3.4% of average load 0.327949 LDB: TIME 93968.1 LOAD: AVG 0.327949 MAX 0.350949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93968.1 LOAD: AVG 0.327949 MAX 0.350949 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93968.1 LOAD: AVG 0.327949 MAX 0.345587 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93968.1 LDB: =============== DONE WITH MIGRATION ================ 93968.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48822000 -326.883 -78.5377 -46.3581 -78.5377 -168.321 -211.899 -46.3581 -211.899 -226.667 GPRESSURE: 48822000 -382.159 16.335 74.6969 -22.1546 -203.683 -198.96 85.8136 -136.27 -94.7174 PRESSAVG: 48822000 -47.7483 2.61698 -40.4499 2.61698 22.708 -85.1071 -40.4499 -85.1071 -27.3008 GPRESSAVG: 48822000 -48.6372 0.310348 -40.1316 2.06356 23.0949 -83.4093 -39.5306 -85.797 -26.5827 TIMING: 48822000 CPU: 93968.1, 0.00928061/step Wall: 93968.1, 0.00928061/step, 3.03682 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48822000 1941.3657 10526.5164 6951.7379 91.5214 -81250.3453 426.8415 0.0000 0.0000 24251.8037 -37060.5587 308.1951 -61312.3625 -36889.4771 310.2599 -240.6235 -226.8531 349510.7666 -17.4470 -17.3750 PRESSURE: 48822500 -17.47 -273.447 193.865 -273.447 431.832 170.115 193.865 170.115 330.499 GPRESSURE: 48822500 175.993 -344.411 67.3348 -148.734 286.767 210.77 155.419 293.142 254.398 PRESSAVG: 48822500 -38.8127 13.2891 25.9901 13.2891 34.5095 24.6187 25.9901 24.6187 -24.4012 GPRESSAVG: 48822500 -39.3436 15.8795 24.9853 12.6504 36.233 22.4994 24.7095 26.205 -25.957 TIMING: 48822500 CPU: 93972.7, 0.00925669/step Wall: 93972.7, 0.00925669/step, 3.02771 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48822500 1925.4358 10427.3145 6983.4729 89.3456 -81189.4226 649.2282 0.0000 0.0000 24251.2882 -36863.3374 308.1885 -61114.6256 -36694.2925 311.0585 248.2869 239.0525 350002.9400 -9.5681 -9.6892 PRESSURE: 48823000 381.916 107.09 -94.6881 107.09 221.518 -106.486 -94.6881 -106.486 287.478 GPRESSURE: 48823000 299.001 278.447 84.5479 100.914 276.672 -81.4096 15.6479 -126.222 363.166 PRESSAVG: 48823000 -64.9083 -14.6645 43.2935 -14.6645 33.8243 1.49638 43.2935 1.49638 -19.44 GPRESSAVG: 48823000 -64.5674 -13.9634 43.8599 -14.7555 34.134 1.79836 40.9995 0.921053 -20.0041 TIMING: 48823000 CPU: 93977.3, 0.00926025/step Wall: 93977.3, 0.00926024/step, 3.02759 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48823000 1905.4013 10350.0703 6952.3899 83.9509 -81266.6269 683.2419 0.0000 0.0000 24512.2226 -36779.3501 311.5045 -61291.5726 -36603.7931 311.0288 296.9707 312.9464 350147.9553 -16.8413 -16.8125 LDB: ============= START OF LOAD BALANCING ============== 93982.6 LDB: ============== END OF LOAD BALANCING =============== 93982.6 LDB: =============== DONE WITH MIGRATION ================ 93982.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93982.9 LDB: Largest compute 454 load 0.044003 is 13.3% of average load 0.330504 LDB: Average compute 0.011280 is 3.4% of average load 0.330504 LDB: TIME 93982.9 LOAD: AVG 0.330504 MAX 0.350504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93982.9 LOAD: AVG 0.330504 MAX 0.350504 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93982.9 LOAD: AVG 0.330504 MAX 0.3478 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93982.9 LDB: =============== DONE WITH MIGRATION ================ 93982.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48823500 -255.756 110.083 -103.821 110.083 -259.346 -35.377 -103.821 -35.377 -63.2501 GPRESSURE: 48823500 -257.599 -71.252 -162.396 106.119 -154.098 -70.9202 80.6972 -66.1745 -103.531 PRESSAVG: 48823500 -100.078 10.1574 -16.9734 10.1574 103.637 -29.5474 -16.9734 -29.5474 -23.4606 GPRESSAVG: 48823500 -98.153 8.24492 -16.9661 9.36393 101.826 -28.6652 -17.9367 -29.7167 -25.0025 TIMING: 48823500 CPU: 93982, 0.0092856/step Wall: 93982, 0.00928561/step, 3.03459 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48823500 1854.6456 10448.3042 7026.6805 84.4072 -81343.6678 584.7209 0.0000 0.0000 24412.5851 -36932.3243 310.2383 -61344.9094 -36752.4746 311.7149 -192.7841 -171.7429 350244.0670 -6.6338 -7.1098 PRESSURE: 48824000 -58.3984 126.129 -209.495 126.129 -589.194 149.508 -209.495 149.508 -325.239 GPRESSURE: 48824000 -112.922 -38.8455 -112.371 148.142 -491.618 63.6223 -159.592 225.74 -327.19 PRESSAVG: 48824000 -9.2511 -27.0038 -39.6465 -27.0038 43.7115 6.26002 -39.6465 6.26002 -8.90797 GPRESSAVG: 48824000 -10.2823 -28.9788 -38.7749 -26.4587 44.6703 4.16489 -40.8454 7.96122 -8.23105 TIMING: 48824000 CPU: 93986.6, 0.00928206/step Wall: 93986.6, 0.00928206/step, 3.03214 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48824000 1895.2141 10422.4674 6957.5505 84.9267 -81315.5768 561.9294 0.0000 0.0000 24562.1433 -36831.3455 312.1389 -61393.4887 -36651.2277 310.7600 -324.2769 -310.5767 348600.8758 8.5175 8.7190 PRESSURE: 48824500 -300.068 298.678 268.621 298.678 -426.466 -33.0879 268.621 -33.0879 -179.718 GPRESSURE: 48824500 -316.372 462.606 285.721 30.9277 -375.377 118.025 291.517 -39.8598 -137.005 PRESSAVG: 48824500 10.5614 -30.2477 10.1829 -30.2477 -15.6918 5.51868 10.1829 5.51868 7.60289 GPRESSAVG: 48824500 11.5096 -29.9272 9.38717 -32.5152 -15.9552 5.5592 9.6869 5.1833 6.6434 TIMING: 48824500 CPU: 93991.3, 0.00927437/step Wall: 93991.3, 0.00927437/step, 3.02834 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48824500 1870.4978 10420.4091 6971.1998 88.9689 -81192.7668 352.6165 0.0000 0.0000 24654.4055 -36834.6693 313.3114 -61489.0748 -36647.9323 311.2607 -302.0844 -276.2512 349214.4251 0.8242 0.7326 LDB: ============= START OF LOAD BALANCING ============== 93997.4 LDB: ============== END OF LOAD BALANCING =============== 93997.4 LDB: =============== DONE WITH MIGRATION ================ 93997.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93997.8 LDB: Largest compute 454 load 0.046111 is 14.0% of average load 0.329673 LDB: Average compute 0.011260 is 3.4% of average load 0.329673 LDB: TIME 93997.8 LOAD: AVG 0.329673 MAX 0.368079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 93997.8 LOAD: AVG 0.329673 MAX 0.368079 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 93997.8 LOAD: AVG 0.329673 MAX 0.34752 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 93997.8 LDB: =============== DONE WITH MIGRATION ================ 93997.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48825000 -147.005 -41.6551 -113.52 -41.6551 150.389 78.18 -113.52 78.18 -488.413 GPRESSURE: 48825000 -108.64 -180.712 -153.404 -87.3332 12.5581 -22.0364 -158.114 -32.5161 -323.242 PRESSAVG: 48825000 -19.5044 -30.5234 -37.1016 -30.5234 35.9911 23.116 -37.1016 23.116 9.31452 GPRESSAVG: 48825000 -16.2163 -32.3694 -36.8302 -29.5296 35.6239 22.0534 -35.3137 24.0464 11.1916 TIMING: 48825000 CPU: 93995.9, 0.0093377/step Wall: 93995.9, 0.0093377/step, 3.04772 hours remaining, 3950.980469 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: 48825000 1916.2770 10299.2473 6921.5304 80.4106 -81552.8194 691.5160 0.0000 0.0000 24490.3579 -37153.4802 311.2267 -61643.8381 -36981.9791 310.9385 -161.6767 -139.7746 349037.7658 8.6004 10.1997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48825000 WRITING COORDINATES TO DCD FILE AT STEP 48825000 WRITING COORDINATES TO RESTART FILE AT STEP 48825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48825500 67.8246 36.306 -77.8443 36.306 477.588 -2.18925 -77.8443 -2.18925 -538.065 GPRESSURE: 48825500 58.0304 -56.362 -43.0895 11.5914 495.624 115.408 -87.676 -145.635 -400.505 PRESSAVG: 48825500 -21.5237 -39.2266 61.6224 -39.2266 57.1035 48.1737 61.6224 48.1737 -1.54459 GPRESSAVG: 48825500 -20.849 -39.622 61.7291 -40.8741 58.2898 47.9336 59.4019 45.5985 -3.19544 TIMING: 48825500 CPU: 94000.5, 0.00922611/step Wall: 94000.5, 0.00922611/step, 3.01002 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48825500 1870.5729 10507.9990 6927.4250 86.1081 -81427.0687 577.1309 0.0000 0.0000 24430.7390 -37027.0939 310.4690 -61457.8329 -36857.8857 310.2105 2.4493 51.0497 349274.3734 11.3451 11.4151 PRESSURE: 48826000 -651.622 215.189 169.733 215.189 -453.696 -93.351 169.733 -93.351 -283.454 GPRESSURE: 48826000 -562.554 205.685 114.144 183.447 -390.684 66.4051 211.841 -167.427 -285.376 PRESSAVG: 48826000 -60.5395 -0.281583 25.2467 -0.281583 43.1686 19.9129 25.2467 19.9129 -2.2221 GPRESSAVG: 48826000 -60.9304 0.393995 24.6734 -0.554342 42.756 20.5624 26.6341 21.6144 -1.32017 TIMING: 48826000 CPU: 94005.2, 0.00923649/step Wall: 94005.2, 0.00923649/step, 3.01212 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48826000 1911.2864 10440.4883 6959.8777 88.2191 -81356.0083 393.8559 0.0000 0.0000 24327.5779 -37234.7030 309.1580 -61562.2809 -37057.5529 310.2156 -462.9241 -412.8714 348170.2733 -6.5310 -6.4982 PRESSURE: 48826500 521.022 -1.69472 -23.9314 -1.69472 -349.561 434.708 -23.9314 434.708 264.243 GPRESSURE: 48826500 486.155 80.6608 119.379 -135.656 -227.018 492.511 112.165 361.336 206.362 PRESSAVG: 48826500 42.8594 -14.2449 -11.9948 -14.2449 32.7746 42.6776 -11.9948 42.6776 29.026 GPRESSAVG: 48826500 39.6203 -14.9353 -11.6491 -13.7488 34.0345 43.8429 -12.5948 41.9384 28.4836 TIMING: 48826500 CPU: 94009.8, 0.00925678/step Wall: 94009.8, 0.00925678/step, 3.01745 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48826500 1918.1943 10361.4013 6980.6749 93.4669 -81763.9675 662.5630 0.0000 0.0000 24484.2838 -37263.3832 311.1495 -61747.6671 -37082.9132 310.3026 145.2346 155.1664 349782.3595 34.8867 34.0461 LDB: ============= START OF LOAD BALANCING ============== 94012.2 LDB: ============== END OF LOAD BALANCING =============== 94012.2 LDB: =============== DONE WITH MIGRATION ================ 94012.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94012.6 LDB: Largest compute 3083 load 0.048357 is 14.7% of average load 0.328440 LDB: Average compute 0.011238 is 3.4% of average load 0.328440 LDB: TIME 94012.6 LOAD: AVG 0.32844 MAX 0.354828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94012.6 LOAD: AVG 0.32844 MAX 0.354828 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94012.6 LOAD: AVG 0.32844 MAX 0.346106 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94012.6 LDB: =============== DONE WITH MIGRATION ================ 94012.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48827000 -142.575 -81.3286 -201.17 -81.3286 197.724 -19.7472 -201.17 -19.7472 411.29 GPRESSURE: 48827000 -135.361 99.2666 -121.949 73.0769 304.569 10.3522 -158.901 -25.8053 381.448 PRESSAVG: 48827000 9.71172 -51.1779 -2.33633 -51.1779 21.161 31.4333 -2.33633 31.4333 -8.98432 GPRESSAVG: 48827000 9.97726 -49.5913 -1.68478 -51.8584 20.8171 30.6356 -3.5542 31.0081 -8.31194 TIMING: 48827000 CPU: 94014.4, 0.00930887/step Wall: 94014.4, 0.00930887/step, 3.03314 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48827000 1966.9142 10389.3581 6903.2644 92.7982 -81585.3093 646.3934 0.0000 0.0000 24188.5422 -37398.0390 307.3911 -61586.5811 -37229.4841 309.7844 155.4799 183.5520 349308.3527 7.2961 7.4942 PRESSURE: 48827500 -211.192 -16.7556 -269.891 -16.7556 -138.598 -89.5625 -269.891 -89.5625 -36.7426 GPRESSURE: 48827500 -59.4528 -118.807 -215.013 147.979 -236.804 -87.9699 -144.043 -112.665 24.0954 PRESSAVG: 48827500 39.5904 -13.4269 16.0901 -13.4269 37.1896 11.9745 16.0901 11.9745 12.0209 GPRESSAVG: 48827500 40.2795 -13.4186 17.921 -14.0575 37.4017 13.4015 15.4095 13.02 10.5415 TIMING: 48827500 CPU: 94019.1, 0.00927301/step Wall: 94019.1, 0.00927302/step, 3.02017 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48827500 1881.0206 10396.5464 6911.7560 96.5103 -81524.7399 448.1968 0.0000 0.0000 24432.0653 -37358.6445 310.4859 -61790.7098 -37183.1498 308.7772 -128.8441 -90.7205 348844.9690 29.6003 29.4075 PRESSURE: 48828000 -442.376 4.88271 -87.8041 4.88271 344.408 33.0053 -87.8041 33.0053 267.645 GPRESSURE: 48828000 -450.596 201.386 -168.075 33.164 410.043 -86.893 57.0046 269.905 254.953 PRESSAVG: 48828000 -19.8819 7.76361 2.33536 7.76361 -10.8213 -10.8319 2.33536 -10.8319 -13.2701 GPRESSAVG: 48828000 -20.8005 7.76756 1.56327 7.7039 -9.49536 -13.3036 4.00154 -12.1018 -13.3761 TIMING: 48828000 CPU: 94023.7, 0.00930537/step Wall: 94023.7, 0.00930537/step, 3.02941 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48828000 1886.9203 10414.1546 6971.4167 100.2509 -81622.8298 565.0886 0.0000 0.0000 24416.1874 -37268.8113 310.2841 -61684.9987 -37094.7580 309.4389 56.5591 71.4668 347789.1244 -14.6578 -14.5573 LDB: ============= START OF LOAD BALANCING ============== 94027.1 LDB: ============== END OF LOAD BALANCING =============== 94027.1 LDB: =============== DONE WITH MIGRATION ================ 94027.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94027.5 LDB: Largest compute 3083 load 0.046705 is 14.2% of average load 0.329727 LDB: Average compute 0.011237 is 3.4% of average load 0.329727 LDB: TIME 94027.5 LOAD: AVG 0.329727 MAX 0.352323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94027.5 LOAD: AVG 0.329727 MAX 0.352323 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94027.5 LOAD: AVG 0.329727 MAX 0.347485 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94027.5 LDB: =============== DONE WITH MIGRATION ================ 94027.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48828500 -596.97 -377.205 6.13263 -377.205 7.66282 -175.898 6.13263 -175.898 220.394 GPRESSURE: 48828500 -467.831 -165.009 179.579 -337.641 23.7732 -270.373 -169.269 -177.61 125.959 PRESSAVG: 48828500 -25.1667 -40.816 -23.2372 -40.816 23.8609 -63.9854 -23.2372 -63.9854 1.64843 GPRESSAVG: 48828500 -24.6452 -39.5216 -23.7671 -39.9051 22.8948 -61.7235 -25.1009 -64.3873 1.85112 TIMING: 48828500 CPU: 94028.4, 0.00928195/step Wall: 94028.4, 0.00928195/step, 3.0205 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48828500 1890.3354 10478.5307 6931.6743 86.3721 -81178.5383 322.4724 0.0000 0.0000 24249.0634 -37220.0901 308.1603 -61469.1534 -37049.3980 309.0789 -122.9712 -106.0329 349729.2405 0.1142 0.0336 PRESSURE: 48829000 -589.961 91.753 9.56809 91.753 -727.14 -49.3879 9.56809 -49.3879 -236.773 GPRESSURE: 48829000 -646.512 54.2749 89.1877 -8.49109 -574.338 -34.7414 98.0336 -3.7206 -218.073 PRESSAVG: 48829000 -12.4744 19.1363 2.73422 19.1363 44.4932 -54.2487 2.73422 -54.2487 -7.53014 GPRESSAVG: 48829000 -12.8115 18.8854 1.4032 19.8437 43.7128 -53.9236 1.56434 -55.3444 -8.22851 TIMING: 48829000 CPU: 94033, 0.00929494/step Wall: 94033, 0.00929494/step, 3.02344 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48829000 1945.1272 10388.1973 6970.3354 104.2194 -81143.4715 192.3936 0.0000 0.0000 24424.2377 -37118.9609 310.3864 -61543.1986 -36945.4656 310.2596 -517.9580 -479.6412 349950.5612 8.1629 7.5576 PRESSURE: 48829500 -400.048 222.958 -113.477 222.958 -404.026 -287.931 -113.477 -287.931 -167.039 GPRESSURE: 48829500 -367.896 97.0189 -28.9453 227.795 -344.36 -224.636 -180.338 -182.235 -198.297 PRESSAVG: 48829500 -23.1269 16.1531 -49.1601 16.1531 19.4311 -8.74958 -49.1601 -8.74958 7.2692 GPRESSAVG: 48829500 -23.5754 16.4599 -47.9538 13.4031 19.908 -9.87905 -47.4512 -7.43183 6.06296 TIMING: 48829500 CPU: 94037.7, 0.00934007/step Wall: 94037.7, 0.00934007/step, 3.03682 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48829500 1949.0896 10447.7936 6931.6284 89.4040 -81338.0698 475.4396 0.0000 0.0000 24393.5936 -37051.1209 309.9970 -61444.7145 -36876.9808 309.8409 -323.7045 -303.5178 350576.3655 1.1911 0.7985 LDB: ============= START OF LOAD BALANCING ============== 94042 LDB: ============== END OF LOAD BALANCING =============== 94042 LDB: =============== DONE WITH MIGRATION ================ 94042 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94042.4 LDB: Largest compute 798 load 0.043699 is 13.2% of average load 0.329804 LDB: Average compute 0.011261 is 3.4% of average load 0.329804 LDB: TIME 94042.4 LOAD: AVG 0.329804 MAX 0.360568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94042.4 LOAD: AVG 0.329804 MAX 0.360568 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94042.4 LOAD: AVG 0.329804 MAX 0.347694 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94042.4 LDB: =============== DONE WITH MIGRATION ================ 94042.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48830000 234.011 214.202 78.0555 214.202 149.226 85.3199 78.0555 85.3199 62.6034 GPRESSURE: 48830000 185.96 12.7605 109.316 101.631 33.6684 -19.9375 260.974 56.4397 229.535 PRESSAVG: 48830000 -31.8388 70.2276 3.75531 70.2276 34.8662 -83.7511 3.75531 -83.7511 18.9445 GPRESSAVG: 48830000 -31.226 70.1194 3.24674 70.6838 34.8631 -84.342 2.70805 -83.7561 18.5235 TIMING: 48830000 CPU: 94042.3, 0.00931886/step Wall: 94042.3, 0.00931886/step, 3.02863 hours remaining, 3950.980469 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: 48830000 1884.1301 10458.5584 6927.2637 79.8546 -81580.6017 856.9750 0.0000 0.0000 24273.8529 -37099.9671 308.4753 -61373.8199 -36925.5889 310.2693 148.6134 149.7213 350006.4508 7.3240 7.3869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48830000 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: 48830500 137.009 -120.211 285.83 -120.211 -313.922 -318.646 285.83 -318.646 -285.773 GPRESSURE: 48830500 228.817 -206.734 346.597 -153.515 -468.812 -296.157 76.7706 -125.088 -186.591 PRESSAVG: 48830500 10.648 10.9263 -61.9176 10.9263 19.2035 -3.79932 -61.9176 -3.79932 23.0561 GPRESSAVG: 48830500 11.5265 10.6431 -62.5354 10.7729 18.3938 -1.91646 -61.5362 -3.39329 20.7675 TIMING: 48830500 CPU: 94047, 0.00929642/step Wall: 94047, 0.00929642/step, 3.02005 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48830500 1877.2706 10315.1278 6991.4225 88.4380 -81707.9960 770.8849 0.0000 0.0000 24378.8517 -37286.0006 309.8096 -61664.8523 -37119.1144 309.1427 -154.2284 -142.1954 349485.7626 17.6358 16.8959 PRESSURE: 48831000 36.1634 107.003 -438.206 107.003 -10.1767 -35.481 -438.206 -35.481 139.196 GPRESSURE: 48831000 -6.40466 182.365 -415.303 111.539 -15.0896 59.5063 -496.098 -139.678 242.182 PRESSAVG: 48831000 -14.1942 40.9662 -20.6729 40.9662 18.441 -17.4845 -20.6729 -17.4845 10.3139 GPRESSAVG: 48831000 -15.9188 40.3995 -19.9997 41.8892 18.8296 -18.5753 -19.9055 -17.1024 9.384 TIMING: 48831000 CPU: 94051.6, 0.00930748/step Wall: 94051.6, 0.00930748/step, 3.02234 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48831000 1900.4865 10474.5345 6957.0390 91.7787 -81393.3952 541.4893 0.0000 0.0000 24441.4177 -36986.6494 310.6047 -61428.0671 -36810.3284 310.0226 55.0610 73.5627 349818.3582 4.8536 4.0983 LDB: ============= START OF LOAD BALANCING ============== 94056.9 LDB: ============== END OF LOAD BALANCING =============== 94056.9 LDB: =============== DONE WITH MIGRATION ================ 94056.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94057.2 LDB: Largest compute 798 load 0.047012 is 14.3% of average load 0.329028 LDB: Average compute 0.011201 is 3.4% of average load 0.329028 LDB: TIME 94057.2 LOAD: AVG 0.329028 MAX 0.352448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94057.2 LOAD: AVG 0.329028 MAX 0.352448 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94057.2 LOAD: AVG 0.329028 MAX 0.346885 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94057.2 LDB: =============== DONE WITH MIGRATION ================ 94057.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48831500 -662.63 155.597 -306.031 155.597 -481.829 -248.287 -306.031 -248.287 -33.5047 GPRESSURE: 48831500 -730.004 229.072 -315.178 107.088 -430.496 -453.924 -140.611 -135.243 11.2155 PRESSAVG: 48831500 -40.3433 16.3167 -10.4147 16.3167 33.6055 25.3867 -10.4147 25.3867 -8.94545 GPRESSAVG: 48831500 -40.783 18.712 -10.7841 16.3808 35.3328 27.2699 -11.1517 27.4289 -8.63884 TIMING: 48831500 CPU: 94056.3, 0.00925326/step Wall: 94056.3, 0.00925326/step, 3.00345 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48831500 1918.1435 10535.5263 6967.3656 104.6449 -81458.5051 632.7445 0.0000 0.0000 24403.0056 -36897.0747 310.1166 -61300.0803 -36727.2456 310.2945 -392.6546 -383.0949 351040.3316 -5.2278 -4.6963 PRESSURE: 48832000 -699.44 254.648 -185.611 254.648 -789.979 -42.1123 -185.611 -42.1123 -552.89 GPRESSURE: 48832000 -754.124 333.825 -172.066 162.342 -710.318 79.6957 -258.484 -152.177 -488.129 PRESSAVG: 48832000 4.24097 -12.6029 -18.5584 -12.6029 -34.6132 -22.9602 -18.5584 -22.9602 21.4962 GPRESSAVG: 48832000 7.20514 -13.0163 -17.8411 -11.7912 -34.0665 -21.2062 -19.3017 -23.3065 20.8972 TIMING: 48832000 CPU: 94060.9, 0.0092462/step Wall: 94060.9, 0.0092462/step, 2.99988 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48832000 1951.5642 10539.7781 6936.1942 94.7811 -81134.0254 264.0032 0.0000 0.0000 24280.7905 -37066.9141 308.5634 -61347.7045 -36901.7974 310.5715 -680.7698 -650.8570 349717.9218 -2.9587 -1.9880 PRESSURE: 48832500 74.3358 212.01 45.6936 212.01 -66.4176 304.969 45.6936 304.969 195.516 GPRESSURE: 48832500 122.891 398.474 200.033 283.637 -29.4734 216.457 -65.5026 203.369 144.227 PRESSAVG: 48832500 -34.9906 43.1366 -88.1857 43.1366 44.7883 7.76909 -88.1857 7.76909 22.064 GPRESSAVG: 48832500 -34.0763 45.0698 -87.3918 42.2264 43.7344 7.3552 -89.0734 7.4612 23.4392 TIMING: 48832500 CPU: 94065.5, 0.00926697/step Wall: 94065.5, 0.00926697/step, 3.00533 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48832500 1939.9020 10432.0425 6971.5102 77.7286 -81733.8503 590.4761 0.0000 0.0000 24362.3408 -37359.8502 309.5998 -61722.1910 -37185.7323 308.8971 67.8114 79.2148 348876.2438 10.6205 11.0324 LDB: ============= START OF LOAD BALANCING ============== 94071.7 LDB: ============== END OF LOAD BALANCING =============== 94071.7 LDB: =============== DONE WITH MIGRATION ================ 94071.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94072.1 LDB: Largest compute 454 load 0.042824 is 13.0% of average load 0.329274 LDB: Average compute 0.011247 is 3.4% of average load 0.329274 LDB: TIME 94072.1 LOAD: AVG 0.329274 MAX 0.354008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94072.1 LOAD: AVG 0.329274 MAX 0.354008 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94072.1 LOAD: AVG 0.329274 MAX 0.346704 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94072.1 LDB: =============== DONE WITH MIGRATION ================ 94072.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48833000 -185.689 1.89717 198.7 1.89717 -452.821 189.998 198.7 189.998 428.553 GPRESSURE: 48833000 -136.417 -81.2707 81.514 16.4246 -323.416 83.2616 188.397 271.982 315.553 PRESSAVG: 48833000 -34.9433 33.1091 26.7365 33.1091 15.3239 25.7023 26.7365 25.7023 2.63069 GPRESSAVG: 48833000 -35.4676 33.3951 26.1375 33.3269 15.4208 23.8451 26.4931 29.2227 1.60106 TIMING: 48833000 CPU: 94070.2, 0.00931749/step Wall: 94070.2, 0.00931748/step, 3.02042 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48833000 1909.0314 10658.7364 6967.1236 104.3926 -81716.2537 668.6474 0.0000 0.0000 24355.0773 -37053.2451 309.5075 -61408.3224 -36877.8802 309.6798 -69.9856 -48.0935 350467.6987 -5.6629 -6.1486 PRESSURE: 48833500 -307.687 42.7379 309.199 42.7379 -71.0291 373.668 309.199 373.668 -26.5964 GPRESSURE: 48833500 -157.251 -38.7116 259.354 259.263 -121.92 473.965 339.149 304.291 -35.4648 PRESSAVG: 48833500 -74.1758 -23.9808 11.3272 -23.9808 28.0064 -10.399 11.3272 -10.399 15.2875 GPRESSAVG: 48833500 -72.1543 -24.0131 10.8913 -25.4937 28.3182 -8.7489 12.6107 -8.43451 15.6843 TIMING: 48833500 CPU: 94074.8, 0.00925684/step Wall: 94074.8, 0.00925684/step, 2.99947 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48833500 1911.2463 10396.6883 6938.6108 92.3650 -81437.4631 605.2663 0.0000 0.0000 24643.6429 -36849.6435 313.1746 -61493.2864 -36678.8713 310.8327 -135.1042 -104.8788 349160.2188 -10.2940 -9.3840 PRESSURE: 48834000 -687.867 -53.6548 370.51 -53.6548 -260.238 -322.496 370.51 -322.496 -501.033 GPRESSURE: 48834000 -712.587 -40.1601 432.052 -104.19 -71.2586 -493.846 261.142 -388.344 -557.453 PRESSAVG: 48834000 -64.6426 -19.3116 10.5157 -19.3116 92.6541 69.9805 10.5157 69.9805 -22.7902 GPRESSAVG: 48834000 -63.5604 -19.5344 9.72486 -20.977 94.7184 68.7694 9.8297 69.3412 -22.1177 TIMING: 48834000 CPU: 94079.5, 0.00929455/step Wall: 94079.5, 0.00929454/step, 3.0104 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48834000 1908.7936 10361.8743 6890.5057 76.2750 -81208.7496 422.6004 0.0000 0.0000 24273.5054 -37275.1952 308.4709 -61548.7006 -37098.4432 310.6192 -483.0459 -447.0997 350101.2169 1.7404 3.0134 PRESSURE: 48834500 694.059 230.694 156.341 230.694 -282.024 86.1427 156.341 86.1427 520.747 GPRESSURE: 48834500 568.443 232.612 254.407 98.3903 -111.334 32.6783 119.596 189.511 527.722 PRESSAVG: 48834500 -41.4524 15.5821 1.78198 15.5821 -24.7834 -39.7297 1.78198 -39.7297 18.0148 GPRESSAVG: 48834500 -41.2115 14.4454 3.08649 16.6242 -25.3043 -39.5739 3.76517 -39.4038 17.7171 TIMING: 48834500 CPU: 94084.1, 0.00925924/step Wall: 94084.1, 0.00925924/step, 2.99768 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48834500 1922.0549 10398.8925 6869.8125 84.4623 -81245.2182 668.3162 0.0000 0.0000 24260.8255 -37040.8542 308.3097 -61301.6797 -36863.7887 308.7480 310.9272 328.2770 350082.8748 -16.0737 -16.2662 LDB: ============= START OF LOAD BALANCING ============== 94086.6 LDB: ============== END OF LOAD BALANCING =============== 94086.6 LDB: =============== DONE WITH MIGRATION ================ 94086.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94086.9 LDB: Largest compute 798 load 0.043789 is 13.3% of average load 0.328414 LDB: Average compute 0.011203 is 3.4% of average load 0.328414 LDB: TIME 94086.9 LOAD: AVG 0.328414 MAX 0.354905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94086.9 LOAD: AVG 0.328414 MAX 0.354905 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94086.9 LOAD: AVG 0.328414 MAX 0.345968 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94086.9 LDB: =============== DONE WITH MIGRATION ================ 94086.9 Info: useSync: 1 useProxySync: 0 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 -180.048 -157.365 -87.9292 -157.365 -208.441 104.234 -87.9292 104.234 -349.09 GPRESSURE: 48835000 -140.221 -55.0984 -12.4112 -88.3819 -248.446 -110.725 46.7216 7.45702 -250.995 PRESSAVG: 48835000 51.3776 8.804 31.9027 8.804 -15.7264 -29.8439 31.9027 -29.8439 11.1056 GPRESSAVG: 48835000 53.0979 9.66463 31.4995 8.59375 -15.347 -29.6377 31.9298 -28.4 11.0179 TIMING: 48835000 CPU: 94088.7, 0.00928633/step Wall: 94088.7, 0.00928633/step, 3.00516 hours remaining, 3950.980469 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: 48835000 1958.3461 10548.8579 6924.7959 100.0476 -81153.6315 481.1270 0.0000 0.0000 24324.9571 -36815.4998 309.1247 -61140.4569 -36650.3542 310.0230 -245.8593 -213.2209 349427.3639 15.5856 16.2563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48835000 PRESSURE: 48835500 -677.736 146.145 -171 146.145 -7.8296 253.87 -171 253.87 106.411 GPRESSURE: 48835500 -586.917 138.08 -61.9942 55.4487 30.8564 293.857 -241.405 423.29 66.329 PRESSAVG: 48835500 33.9 8.99592 -35.6125 8.99592 18.7822 75.2076 -35.6125 75.2076 -15.5318 GPRESSAVG: 48835500 33.1557 9.15645 -34.4564 8.05257 17.4193 76.0726 -34.742 75.5197 -15.4909 TIMING: 48835500 CPU: 94093.4, 0.00923186/step Wall: 94093.4, 0.00923186/step, 2.98625 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48835500 1885.3265 10483.2869 6936.8173 90.3339 -81261.1520 592.0884 0.0000 0.0000 24283.7690 -36989.5299 308.6013 -61273.2989 -36811.8546 310.8455 -193.0513 -163.2439 350682.6130 12.3835 11.6947 PRESSURE: 48836000 273.077 241.961 70.8861 241.961 308.49 228.476 70.8861 228.476 -259.242 GPRESSURE: 48836000 303.594 173.841 56.2641 244.678 362.1 77.3639 204.892 93.0288 -326.553 PRESSAVG: 48836000 -31.4337 -8.59605 63.7603 -8.59605 75.394 56.403 63.7603 56.403 20.3763 GPRESSAVG: 48836000 -31.0544 -9.99882 62.8999 -8.79305 74.6895 55.2261 63.9533 55.0962 22.1782 TIMING: 48836000 CPU: 94098, 0.00929448/step Wall: 94098, 0.00929448/step, 3.00522 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48836000 1890.4599 10505.7609 6907.2035 89.5409 -81680.7954 792.9525 0.0000 0.0000 24250.6326 -37244.2451 308.1802 -61494.8777 -37070.1299 309.8779 107.4416 113.0468 349449.1026 21.4455 21.9378 LDB: ============= START OF LOAD BALANCING ============== 94101.4 LDB: ============== END OF LOAD BALANCING =============== 94101.4 LDB: =============== DONE WITH MIGRATION ================ 94101.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94101.8 LDB: Largest compute 3084 load 0.042474 is 12.9% of average load 0.328941 LDB: Average compute 0.011247 is 3.4% of average load 0.328941 LDB: TIME 94101.8 LOAD: AVG 0.328941 MAX 0.353419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94101.8 LOAD: AVG 0.328941 MAX 0.353419 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94101.8 LOAD: AVG 0.328941 MAX 0.345623 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94101.8 LDB: =============== DONE WITH MIGRATION ================ 94101.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48836500 -616.535 53.6436 21.3265 53.6436 -575.714 -123.647 21.3265 -123.647 -126.123 GPRESSURE: 48836500 -536.8 -6.72301 -78.3488 6.61421 -547.43 -137.568 153.634 -237.339 -201.241 PRESSAVG: 48836500 12.9135 -1.69431 19.7192 -1.69431 17.2306 -23.6114 19.7192 -23.6114 13.0413 GPRESSAVG: 48836500 11.9293 -0.425617 19.4567 0.833604 16.5997 -24.2397 18.4492 -20.9747 13.9892 TIMING: 48836500 CPU: 94102.7, 0.00931192/step Wall: 94102.7, 0.00931192/step, 3.00956 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48836500 1937.3963 10498.3007 6946.8835 92.3635 -81511.0855 644.1189 0.0000 0.0000 24387.4523 -37004.5703 309.9189 -61392.0227 -36828.1801 310.3588 -439.4573 -428.4906 349295.7201 14.3951 14.1728 PRESSURE: 48837000 -114.73 88.078 1.09964 88.078 -1259.25 -52.8782 1.09964 -52.8782 -303.441 GPRESSURE: 48837000 -183.091 19.8624 -86.1043 164.612 -1253.21 -23.1243 342.471 -211.168 -204.744 PRESSAVG: 48837000 -28.5051 14.1154 8.14684 14.1154 -6.06003 29.7655 8.14684 29.7655 -10.4185 GPRESSAVG: 48837000 -27.4471 13.3363 8.19813 16.3699 -5.00137 29.0354 10.3239 29.4061 -10.7933 TIMING: 48837000 CPU: 94107.3, 0.0093447/step Wall: 94107.3, 0.0093447/step, 3.01886 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48837000 1892.5390 10549.9437 6942.9841 90.1837 -81343.4425 402.5626 0.0000 0.0000 24515.8217 -36949.4076 311.5503 -61465.2293 -36771.7464 311.2127 -559.1392 -547.0144 349935.5920 -14.9946 -14.4139 PRESSURE: 48837500 -371.982 -102.554 92.6695 -102.554 117.265 233.984 92.6695 233.984 -402.312 GPRESSURE: 48837500 -357.398 149.617 168.703 169.055 137.464 191.185 -187.026 314.25 -347.113 PRESSAVG: 48837500 3.7485 6.61107 13.1659 6.61107 -38.9591 -17.3281 13.1659 -17.3281 25.878 GPRESSAVG: 48837500 4.31578 5.38467 13.8949 6.34904 -40.3007 -18.8844 10.7447 -15.5366 25.951 TIMING: 48837500 CPU: 94112, 0.00927668/step Wall: 94112, 0.00927668/step, 2.99559 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48837500 1948.8500 10484.6112 6936.7799 90.6536 -81287.7438 489.5639 0.0000 0.0000 24483.1969 -36854.0884 311.1357 -61337.2853 -36679.2766 310.5746 -219.0098 -189.0153 349495.2152 -3.1108 -3.3446 LDB: ============= START OF LOAD BALANCING ============== 94116.3 LDB: ============== END OF LOAD BALANCING =============== 94116.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94116.3 LDB: ============= START OF LOAD BALANCING ============== 94116.7 LDB: Largest compute 798 load 0.043563 is 13.2% of average load 0.330238 LDB: Average compute 0.011250 is 3.4% of average load 0.330238 LDB: TIME 94116.7 LOAD: AVG 0.330238 MAX 0.352334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94116.7 LOAD: AVG 0.330238 MAX 0.352334 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94116.7 LOAD: AVG 0.330238 MAX 0.347457 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94116.7 LDB: =============== DONE WITH MIGRATION ================ 94116.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48838000 -169.501 -0.840336 -99.8725 -0.840335 -729.456 -294.963 -99.8725 -294.963 -804.492 GPRESSURE: 48838000 -43.7243 -75.0707 -157.284 142.553 -730.286 -294.633 -159.864 -299.827 -866.076 PRESSAVG: 48838000 -26.4805 -36.7001 53.9756 -36.7001 -9.53482 20.803 53.9756 20.803 35.9174 GPRESSAVG: 48838000 -27.1165 -36.0309 56.0352 -36.7442 -8.86419 22.8192 53.0616 19.604 35.8223 TIMING: 48838000 CPU: 94116.6, 0.00933279/step Wall: 94116.6, 0.00933279/step, 3.01242 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48838000 1868.4138 10433.3141 6981.5397 93.5166 -81199.0957 244.4953 0.0000 0.0000 24386.0870 -37191.7293 309.9016 -61577.8162 -37009.1304 310.8090 -567.8165 -546.6955 350808.9171 -0.0326 -0.0528 PRESSURE: 48838500 380.8 -8.40349 254.852 -8.40349 124.604 -48.9202 254.852 -48.9202 -77.4991 GPRESSURE: 48838500 481.111 102.364 199.52 63.0839 279.149 -195.902 235.515 36.5975 -224.029 PRESSAVG: 48838500 -50.8583 -4.62679 -46.6585 -4.62679 32.5894 -16.919 -46.6585 -16.919 -2.23307 GPRESSAVG: 48838500 -49.8733 -2.37705 -45.6866 -5.83386 33.1046 -14.8439 -45.8414 -16.8932 -2.73538 TIMING: 48838500 CPU: 94121.2, 0.00923331/step Wall: 94121.2, 0.00923331/step, 2.97902 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48838500 1941.7033 10464.0895 6983.6789 95.8475 -81646.8399 672.1210 0.0000 0.0000 24363.0027 -37126.3970 309.6082 -61489.3997 -36954.2807 309.5850 142.6350 178.7436 350222.0254 -6.8340 -6.5014 PRESSURE: 48839000 11.1079 284.894 -273.611 284.894 25.198 -157.15 -273.611 -157.15 445.385 GPRESSURE: 48839000 7.03409 282.546 -200.74 123.036 193.74 -78.7064 33.4611 -101.55 328.382 PRESSAVG: 48839000 19.5347 -23.7671 9.93751 -23.7671 9.63937 9.69455 9.93751 9.69455 -15.1742 GPRESSAVG: 48839000 20.1004 -27.5665 9.81223 -21.3437 10.5951 8.89632 9.21283 9.75964 -14.304 TIMING: 48839000 CPU: 94125.9, 0.00924798/step Wall: 94125.9, 0.00924798/step, 2.98247 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48839000 1838.6530 10544.9829 6950.5304 77.7819 -81391.1752 613.9890 0.0000 0.0000 24314.0898 -37051.1483 308.9866 -61365.2381 -36873.5140 309.8286 160.5637 176.3854 351147.2214 4.6666 5.4639 LDB: ============= START OF LOAD BALANCING ============== 94131.1 LDB: ============== END OF LOAD BALANCING =============== 94131.1 LDB: =============== DONE WITH MIGRATION ================ 94131.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94131.5 LDB: Largest compute 3083 load 0.046789 is 14.2% of average load 0.328669 LDB: Average compute 0.011260 is 3.4% of average load 0.328669 LDB: TIME 94131.5 LOAD: AVG 0.328669 MAX 0.351537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94131.5 LOAD: AVG 0.328669 MAX 0.351537 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94131.5 LOAD: AVG 0.328669 MAX 0.346009 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94131.5 LDB: =============== DONE WITH MIGRATION ================ 94131.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48839500 193.067 -153.554 44.5624 -153.554 -101.91 -36.6131 44.5624 -36.6131 -515.706 GPRESSURE: 48839500 311.454 -217.414 118.454 -12.2984 -273.51 -108.523 -71.576 38.2869 -400.966 PRESSAVG: 48839500 -16.2422 18.0728 11.6457 18.0728 8.58687 -2.07586 11.6457 -2.07586 34.7648 GPRESSAVG: 48839500 -16.083 18.0663 12.9592 16.918 9.17452 -2.15838 12.6677 -0.11714 35.9923 TIMING: 48839500 CPU: 94130.5, 0.00926993/step Wall: 94130.5, 0.00926993/step, 2.98827 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48839500 1911.1781 10407.3988 6900.8092 94.7820 -81583.6863 646.0161 0.0000 0.0000 24582.4286 -37041.0736 312.3967 -61623.5021 -36854.4395 309.6550 -141.5163 -121.0074 348659.9483 9.0365 9.6946 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 277.383 -66.3673 -85.1404 -66.3673 -341.694 86.101 -85.1404 86.101 214.03 GPRESSURE: 48840000 254.803 -12.9601 -164.072 -3.99794 -267.479 -85.0029 -213.26 129.029 184.743 PRESSAVG: 48840000 -63.1462 50.8146 12.0452 50.8146 63.7773 46.9932 12.0452 46.9932 14.0151 GPRESSAVG: 48840000 -63.2334 51.1869 13.4814 51.5705 63.8437 48.6711 11.9722 46.9432 13.822 TIMING: 48840000 CPU: 94135.1, 0.00927439/step Wall: 94135.1, 0.00927438/step, 2.98841 hours remaining, 3950.980469 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: 48840000 1879.6423 10472.7468 6916.1054 94.2142 -81496.9891 637.5317 0.0000 0.0000 24351.1491 -37145.5997 309.4576 -61496.7488 -36973.1108 309.6884 49.9066 57.3555 350469.9778 4.8821 4.8108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48840000 PRESSURE: 48840500 -253.725 -125.192 206.52 -125.192 -372.562 -34.0542 206.52 -34.0542 -274.912 GPRESSURE: 48840500 -405.269 -114.289 359.63 83.2677 -331.485 92.986 165.03 -207.05 -100.257 PRESSAVG: 48840500 -46.8006 20.7941 83.4327 20.7941 46.5725 78.3984 83.4327 78.3984 7.43548 GPRESSAVG: 48840500 -47.134 20.0173 85.6785 19.7259 46.1499 78.098 83.2286 77.0923 6.08135 TIMING: 48840500 CPU: 94139.7, 0.00918971/step Wall: 94139.7, 0.00918972/step, 2.95985 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48840500 1897.8904 10532.5201 6949.1441 89.9988 -81413.5248 512.5571 0.0000 0.0000 24301.0266 -37130.3877 308.8206 -61431.4143 -36947.0200 309.1018 -300.3994 -279.0037 350392.7151 2.4025 1.6991 LDB: ============= START OF LOAD BALANCING ============== 94145.9 LDB: ============== END OF LOAD BALANCING =============== 94145.9 LDB: =============== DONE WITH MIGRATION ================ 94145.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94146.3 LDB: Largest compute 666 load 0.044253 is 13.5% of average load 0.328184 LDB: Average compute 0.011209 is 3.4% of average load 0.328184 LDB: TIME 94146.3 LOAD: AVG 0.328184 MAX 0.354606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94146.3 LOAD: AVG 0.328184 MAX 0.354606 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94146.3 LOAD: AVG 0.328184 MAX 0.345867 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94146.3 LDB: =============== DONE WITH MIGRATION ================ 94146.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48841000 -727.203 -35.0804 336.024 -35.0804 -141.257 -129.435 336.024 -129.435 172.164 GPRESSURE: 48841000 -692.307 -10.1395 303.899 -78.922 -140.029 -117.418 189.52 -119.384 106.339 PRESSAVG: 48841000 -27.0271 -23.0322 45.7586 -23.0322 6.39237 45.9376 45.7586 45.9376 9.66084 GPRESSAVG: 48841000 -24.8633 -22.3544 46.7579 -23.1093 3.67759 46.34 44.3921 47.1918 10.2576 TIMING: 48841000 CPU: 94144.4, 0.00924332/step Wall: 94144.4, 0.00924332/step, 2.97583 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48841000 1922.7663 10464.6590 6898.0418 83.2304 -81267.0360 710.8111 0.0000 0.0000 24461.2185 -36726.3088 310.8563 -61187.5273 -36553.6117 310.1546 -232.0988 -241.9991 350454.3782 -3.6580 -3.6427 PRESSURE: 48841500 37.6017 108.131 40.1293 108.131 210.036 127.274 40.1293 127.274 -724.923 GPRESSURE: 48841500 5.33418 310.039 16.2648 44.3879 232.496 49.381 160.993 20.534 -644.815 PRESSAVG: 48841500 -34.6551 58.1573 0.776292 58.1573 19.2123 -17.5594 0.776292 -17.5594 -23.9964 GPRESSAVG: 48841500 -36.2606 58.5273 -0.712035 55.8658 19.6924 -17.3075 -0.00907626 -17.1453 -25.0122 TIMING: 48841500 CPU: 94149, 0.00919444/step Wall: 94149, 0.00919444/step, 2.95882 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48841500 1857.8720 10331.1559 6869.0285 95.1120 -81458.8341 642.5151 0.0000 0.0000 24439.7301 -37223.4205 310.5833 -61663.1506 -37048.4132 309.5784 -159.0951 -135.6618 349792.1259 -13.1464 -13.8602 PRESSURE: 48842000 -173.248 48.5113 95.7917 48.5113 257.312 -241.308 95.7917 -241.308 168.331 GPRESSURE: 48842000 -86.7049 95.67 81.7875 47.8423 168.994 -324.481 132.794 -249.571 226.075 PRESSAVG: 48842000 -77.5788 39.9375 74.7169 39.9375 88.3586 42.9211 74.7169 42.9211 -0.597978 GPRESSAVG: 48842000 -76.9864 39.9309 74.4403 41.6604 88.4275 43.4681 74.1264 42.532 -1.00112 TIMING: 48842000 CPU: 94153.6, 0.00920678/step Wall: 94153.6, 0.00920678/step, 2.96152 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48842000 1875.9951 10430.2179 6858.7682 91.3410 -81661.8342 719.3850 0.0000 0.0000 24386.4880 -37299.6391 309.9067 -61686.1271 -37126.4542 309.4584 84.1319 102.7882 350993.5968 3.3939 3.4800 PRESSURE: 48842500 323.08 -91.7377 255.73 -91.7377 43.0622 11.7802 255.73 11.7802 -19.7925 GPRESSURE: 48842500 244.55 -226.131 248.515 -171.967 95.2765 -21.4788 226.113 -144.96 75.7951 PRESSAVG: 48842500 -94.5843 -57.4495 30.5513 -57.4495 34.2664 7.2743 30.5513 7.2743 1.83775 GPRESSAVG: 48842500 -94.4965 -57.0759 27.6904 -57.6458 35.4818 7.79908 30.4452 7.64722 1.80444 TIMING: 48842500 CPU: 94158.2, 0.0092288/step Wall: 94158.2, 0.00922879/step, 2.96731 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48842500 1878.0930 10366.8275 7009.3615 99.8062 -81365.2847 622.8646 0.0000 0.0000 24248.4782 -37139.8538 308.1528 -61388.3320 -36966.1609 309.1807 115.4497 138.5405 350675.7577 -19.4934 -19.0701 LDB: ============= START OF LOAD BALANCING ============== 94160.6 LDB: ============== END OF LOAD BALANCING =============== 94160.6 LDB: =============== DONE WITH MIGRATION ================ 94160.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94161 LDB: Largest compute 666 load 0.043906 is 13.4% of average load 0.328662 LDB: Average compute 0.011232 is 3.4% of average load 0.328662 LDB: TIME 94161 LOAD: AVG 0.328662 MAX 0.348795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94161 LOAD: AVG 0.328662 MAX 0.348795 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94161 LOAD: AVG 0.328662 MAX 0.346528 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94161 LDB: =============== DONE WITH MIGRATION ================ 94161 Info: useSync: 1 useProxySync: 0 PRESSURE: 48843000 -515.67 -35.0801 72.593 -35.0801 -109.707 182.732 72.593 182.732 -486.002 GPRESSURE: 48843000 -322.867 -223.307 150.716 -57.8126 -258.126 10.065 -130.469 320.685 -483.391 PRESSAVG: 48843000 -23.5509 -22.1598 -32.3528 -22.1598 99.4372 -54.3564 -32.3528 -54.3564 1.13022 GPRESSAVG: 48843000 -24.8051 -22.2109 -30.767 -23.7599 99.2568 -54.6058 -32.6956 -51.2279 1.31467 TIMING: 48843000 CPU: 94162.8, 0.00925269/step Wall: 94162.8, 0.00925269/step, 2.97371 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48843000 1870.3760 10484.6837 6945.3012 87.7905 -81395.0597 551.4069 0.0000 0.0000 24421.4042 -37034.0972 310.3504 -61455.5014 -36855.6780 309.2931 -370.4594 -354.7948 350435.7515 25.6722 25.2554 PRESSURE: 48843500 5.22197 -202.219 -72.916 -202.219 135.541 -96.1816 -72.916 -96.1816 249.556 GPRESSURE: 48843500 62.5813 -297.185 -158.18 -273.917 69.9087 -110.324 -213.231 17.8843 298.371 PRESSAVG: 48843500 -88.8682 -39.5142 -62.5441 -39.5142 8.40249 28.8429 -62.5441 28.8429 12.4666 GPRESSAVG: 48843500 -88.6222 -40.4523 -62.7523 -38.2487 8.17726 30.0802 -60.8132 27.0747 11.4399 TIMING: 48843500 CPU: 94167.4, 0.00921098/step Wall: 94167.4, 0.00921098/step, 2.95903 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48843500 1864.7847 10487.8602 6960.6893 89.2695 -81326.2452 525.7614 0.0000 0.0000 24448.9012 -36948.9789 310.6998 -61397.8801 -36766.1354 310.6847 130.1061 143.6202 349891.6112 -22.6664 -23.0017 PRESSURE: 48844000 130.354 39.5963 216.463 39.5963 -309.913 380.614 216.463 380.614 -199.191 GPRESSURE: 48844000 196.805 68.1634 242.975 2.47009 -275.093 285.904 196.668 331.558 -203.606 PRESSAVG: 48844000 -72.3002 -25.3876 -40.3786 -25.3876 71.2865 -31.5041 -40.3786 -31.5041 3.64031 GPRESSAVG: 48844000 -73.9394 -24.0151 -39.4891 -26.35 70.9937 -32.174 -40.7355 -30.5488 4.61628 TIMING: 48844000 CPU: 94172, 0.00926112/step Wall: 94172, 0.00926112/step, 2.97385 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48844000 1935.3044 10525.5695 6921.7692 91.7088 -81248.1800 530.9235 0.0000 0.0000 24541.6200 -36701.2847 311.8781 -61242.9047 -36522.4216 311.4348 -126.2501 -93.9647 350568.6103 0.8756 0.5569 LDB: ============= START OF LOAD BALANCING ============== 94175.4 LDB: ============== END OF LOAD BALANCING =============== 94175.4 LDB: =============== DONE WITH MIGRATION ================ 94175.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94175.8 LDB: Largest compute 666 load 0.044351 is 13.5% of average load 0.328615 LDB: Average compute 0.011230 is 3.4% of average load 0.328615 LDB: TIME 94175.8 LOAD: AVG 0.328615 MAX 0.352271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94175.8 LOAD: AVG 0.328615 MAX 0.352271 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94175.8 LOAD: AVG 0.328615 MAX 0.345617 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94175.8 LDB: =============== DONE WITH MIGRATION ================ 94175.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48844500 -181.287 -79.6066 -110.462 -79.6066 -43.4343 -62.6943 -110.462 -62.6943 -413.519 GPRESSURE: 48844500 -330.548 -28.9536 -57.5024 7.84961 64.3686 -161.122 -130.04 -26.6512 -286.06 PRESSAVG: 48844500 -25.3435 -19.9419 -34.9147 -19.9419 8.98881 -58.1357 -34.9147 -58.1357 8.82805 GPRESSAVG: 48844500 -24.9824 -19.7919 -34.9388 -21.3626 8.05534 -59.5124 -35.3237 -57.8807 8.67001 TIMING: 48844500 CPU: 94176.7, 0.00928772/step Wall: 94176.7, 0.00928771/step, 2.9811 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48844500 1905.5901 10594.6297 6954.4820 91.9299 -81632.8985 839.4813 0.0000 0.0000 24403.7597 -36843.0258 310.1262 -61246.7854 -36672.1751 311.1563 -212.7467 -184.0798 350585.1194 -2.5089 -2.7523 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 -558.932 -13.4416 -202.539 -13.4416 -672.898 136.166 -202.539 136.166 326.005 GPRESSURE: 48845000 -508.867 -88.0478 -109.259 8.46497 -592.294 235.801 22.2377 5.85342 252.356 PRESSAVG: 48845000 -37.8814 -47.5313 -80.0082 -47.5313 45.5844 -97.6884 -80.0082 -97.6884 2.05204 GPRESSAVG: 48845000 -38.5639 -47.7356 -78.6929 -49.8979 48.2691 -98.1818 -79.8563 -98.1205 0.622855 TIMING: 48845000 CPU: 94181.3, 0.00925866/step Wall: 94181.3, 0.00925866/step, 2.97049 hours remaining, 3950.980469 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: 48845000 1848.5590 10550.6212 6965.6938 89.8976 -81253.3197 566.4143 0.0000 0.0000 24433.0243 -36799.1096 310.4981 -61232.1340 -36625.8546 311.2228 -301.9416 -282.9352 351273.5942 3.2517 3.4427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48845000 PRESSURE: 48845500 -491.863 -161.892 54.201 -161.892 -256.956 122.154 54.201 122.154 -246.534 GPRESSURE: 48845500 -513.177 -117.735 49.5463 -49.2531 -121.704 138.575 53.487 11.5411 -378.046 PRESSAVG: 48845500 -105.328 -64.9144 -47.2426 -64.9144 12.1336 -5.07935 -47.2426 -5.07935 16.9397 GPRESSAVG: 48845500 -104.133 -66.6836 -47.0555 -63.5732 12.647 -4.38824 -47.7383 -5.44897 18.1105 TIMING: 48845500 CPU: 94185.9, 0.00924369/step Wall: 94185.9, 0.00924369/step, 2.9644 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48845500 1945.1482 10572.9594 6893.0632 100.2174 -81461.8251 677.9811 0.0000 0.0000 24434.8118 -36837.6440 310.5208 -61272.4558 -36659.7849 310.3631 -331.7844 -337.6424 351248.8077 -25.4181 -24.4585 LDB: ============= START OF LOAD BALANCING ============== 94190.2 LDB: ============== END OF LOAD BALANCING =============== 94190.2 LDB: =============== DONE WITH MIGRATION ================ 94190.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94190.6 LDB: Largest compute 238 load 0.042704 is 13.0% of average load 0.328825 LDB: Average compute 0.011203 is 3.4% of average load 0.328825 LDB: TIME 94190.6 LOAD: AVG 0.328825 MAX 0.351469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94190.6 LOAD: AVG 0.328825 MAX 0.351469 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94190.6 LOAD: AVG 0.328825 MAX 0.346393 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94190.6 LDB: =============== DONE WITH MIGRATION ================ 94190.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48846000 -30.9462 180.516 -264.254 180.516 -99.3678 263.643 -264.254 263.643 -416.794 GPRESSURE: 48846000 -42.8242 73.7943 -230.107 202.47 -15.0963 381.691 -133.669 233.972 -425.463 PRESSAVG: 48846000 14.8283 33.4024 8.41683 33.4024 5.64277 -34.8809 8.41683 -34.8809 6.3746 GPRESSAVG: 48846000 15.8087 34.6095 7.73568 31.5194 5.13603 -33.9692 7.62314 -35.5107 4.83368 TIMING: 48846000 CPU: 94190.6, 0.00927263/step Wall: 94190.6, 0.00927263/step, 2.97239 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48846000 1892.8767 10407.0270 6912.6386 85.0647 -81298.4780 565.7511 0.0000 0.0000 24363.8711 -37071.2487 309.6192 -61435.1199 -36889.4940 311.3653 -182.3693 -161.1279 350385.4632 8.9486 8.5928 PRESSURE: 48846500 -293.662 -149.091 -53.0421 -149.091 -464.761 -172.464 -53.0421 -172.464 435.63 GPRESSURE: 48846500 -255.179 -158.542 -102.568 -203.301 -357.309 -58.4746 -54.8411 -164.662 387.542 PRESSAVG: 48846500 -30.7957 26.8171 -35.7817 26.8171 58.2193 -34.2415 -35.7817 -34.2415 2.77965 GPRESSAVG: 48846500 -30.3503 27.6379 -36.5539 28.5323 59.5051 -33.9143 -35.6858 -34.8693 5.3618 TIMING: 48846500 CPU: 94195.2, 0.00922512/step Wall: 94195.2, 0.00922512/step, 2.95588 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48846500 1983.3044 10411.4514 6891.5426 85.1370 -81355.9451 535.3040 0.0000 0.0000 24311.4121 -37137.7937 308.9526 -61449.2058 -36965.2289 310.0744 -107.5980 -74.9820 350650.1288 10.0678 11.5055 PRESSURE: 48847000 -450.602 -86.2878 -281.095 -86.2878 -402.169 -17.4853 -281.095 -17.4853 262.172 GPRESSURE: 48847000 -398.033 -121.865 -231.627 -55.401 -366.527 45.6305 -185.591 19.855 276.918 PRESSAVG: 48847000 -31.3845 -51.4207 -5.41667 -51.4207 19.7997 -53.483 -5.41667 -53.483 -1.9516 GPRESSAVG: 48847000 -30.9172 -48.7718 -3.66868 -49.3096 19.8508 -52.5799 -5.61279 -53.7364 -0.932178 TIMING: 48847000 CPU: 94199.9, 0.00939628/step Wall: 94199.9, 0.00939628/step, 3.00942 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48847000 1927.2332 10435.2764 6960.0916 91.6049 -81245.0866 444.4080 0.0000 0.0000 24298.3103 -37088.1623 308.7861 -61386.4726 -36910.6790 309.3610 -196.8666 -162.5472 350285.9674 -4.5121 -3.9995 LDB: ============= START OF LOAD BALANCING ============== 94205.1 LDB: ============== END OF LOAD BALANCING =============== 94205.1 LDB: =============== DONE WITH MIGRATION ================ 94205.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94205.5 LDB: Largest compute 798 load 0.046972 is 14.3% of average load 0.328280 LDB: Average compute 0.011199 is 3.4% of average load 0.328280 LDB: TIME 94205.5 LOAD: AVG 0.32828 MAX 0.362942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94205.5 LOAD: AVG 0.32828 MAX 0.362942 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94205.5 LOAD: AVG 0.32828 MAX 0.346019 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94205.5 LDB: =============== DONE WITH MIGRATION ================ 94205.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48847500 -131.539 -328.693 -15.5791 -328.693 822.905 312.894 -15.5791 312.894 101.347 GPRESSURE: 48847500 -30.6675 -175.393 -36.644 -316.927 788.853 390.164 -88.4894 264.076 127.372 PRESSAVG: 48847500 -71.3063 14.6133 6.9549 14.6133 42.0647 17.2204 6.9549 17.2204 -7.33957 GPRESSAVG: 48847500 -71.1402 14.3633 6.58868 12.1735 40.8344 16.1267 5.40603 18.9564 -9.29335 TIMING: 48847500 CPU: 94204.5, 0.00933538/step Wall: 94204.5, 0.00933538/step, 2.98862 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48847500 1901.0834 10313.5750 6910.9097 90.8750 -81292.4108 578.5621 0.0000 0.0000 24337.2478 -37160.1578 309.2809 -61497.4056 -36968.9747 309.6467 264.2377 295.1858 348771.3866 -12.1937 -13.1997 PRESSURE: 48848000 -138.11 199.276 589.808 199.276 -213.647 204.104 589.808 204.104 32.9591 GPRESSURE: 48848000 -77.3889 40.285 615.764 421.34 -292.325 -20.1824 556.018 59.057 100.641 PRESSAVG: 48848000 -40.7934 34.4213 -16.369 34.4213 30.5571 -3.87971 -16.369 -3.87971 20.7969 GPRESSAVG: 48848000 -39.8522 34.2386 -16.0176 34.8175 30.0236 -5.34987 -16.6038 -4.66127 19.7638 TIMING: 48848000 CPU: 94209.2, 0.00928096/step Wall: 94209.2, 0.00928096/step, 2.96991 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48848000 1847.1258 10437.3702 6933.0748 94.5871 -81449.4162 746.8393 0.0000 0.0000 24495.9466 -36894.4723 311.2977 -61390.4190 -36717.5442 310.1777 -106.2658 -89.6909 350949.1980 3.5202 3.3117 PRESSURE: 48848500 -265.838 -328.609 128.191 -328.609 -506.244 -20.135 128.191 -20.135 -280.544 GPRESSURE: 48848500 -379.849 -217.667 100.056 -312.2 -346.732 -110.574 -22.2252 -66.8805 -227.436 PRESSAVG: 48848500 35.5505 -19.4216 -94.703 -19.4216 -20.5548 7.22495 -94.703 7.22495 10.5223 GPRESSAVG: 48848500 34.3958 -19.5629 -95.7424 -18.5411 -19.6922 8.65327 -90.7542 5.64892 10.4517 TIMING: 48848500 CPU: 94213.8, 0.00925274/step Wall: 94213.8, 0.00925274/step, 2.95959 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48848500 1946.9856 10360.0726 6900.7810 91.4967 -81329.5601 582.7676 0.0000 0.0000 24447.8234 -36999.6333 310.6861 -61447.4567 -36818.1157 311.1198 -350.8755 -318.0056 351585.7981 8.5060 8.3851 LDB: ============= START OF LOAD BALANCING ============== 94220 LDB: ============== END OF LOAD BALANCING =============== 94220 LDB: =============== DONE WITH MIGRATION ================ 94220 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94220.4 LDB: Largest compute 798 load 0.042753 is 13.0% of average load 0.328220 LDB: Average compute 0.011211 is 3.4% of average load 0.328220 LDB: TIME 94220.4 LOAD: AVG 0.32822 MAX 0.357451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94220.4 LOAD: AVG 0.32822 MAX 0.357451 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94220.4 LOAD: AVG 0.32822 MAX 0.345897 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94220.4 LDB: =============== DONE WITH MIGRATION ================ 94220.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48849000 452.571 -232.141 128.763 -232.141 495.36 -29.64 128.763 -29.64 -0.112393 GPRESSURE: 48849000 507.462 -21.829 65.4259 -197.355 428.814 36.7752 81.7671 -40.0382 28.9426 PRESSAVG: 48849000 -16.5286 -51.7253 -43.4805 -51.7253 44.7762 3.01486 -43.4805 3.01486 12.7894 GPRESSAVG: 48849000 -16.2922 -51.4962 -43.929 -51.5399 46.2056 4.03212 -45.9094 2.53374 10.5647 TIMING: 48849000 CPU: 94218.5, 0.00936058/step Wall: 94218.5, 0.00936058/step, 2.99279 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48849000 1944.5061 10519.7570 6939.5410 84.2736 -81508.0427 643.8500 0.0000 0.0000 24415.3095 -36960.8055 310.2729 -61376.1150 -36783.6007 309.7025 315.9395 321.7396 349696.9665 13.6790 13.4927 PRESSURE: 48849500 387.373 -7.86518 354.233 -7.86518 208.326 -44.8109 354.233 -44.8109 -256.72 GPRESSURE: 48849500 487.679 38.8121 181.317 100.527 248.371 20.269 468.798 194.775 -373.482 PRESSAVG: 48849500 25.1912 38.5204 -97.8572 38.5204 -8.01592 13.8026 -97.8572 13.8026 41.5086 GPRESSAVG: 48849500 24.9791 37.7225 -98.0113 39.6529 -9.06861 15.3737 -97.9442 14.1383 41.03 TIMING: 48849500 CPU: 94223.1, 0.00927327/step Wall: 94223.1, 0.00927327/step, 2.96358 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48849500 1941.2313 10578.3840 6965.3559 89.9312 -81670.2270 700.2209 0.0000 0.0000 24479.7709 -36915.3329 311.0921 -61395.1038 -36734.9498 310.8958 112.9931 120.8563 349329.6085 19.5613 18.9802 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 -620.198 70.971 118.867 70.971 -3.90519 -3.49446 118.867 -3.49446 -407.468 GPRESSURE: 48850000 -552.057 -43.8773 120.433 30.3879 66.5943 -75.5933 231.255 -42.5697 -515.436 PRESSAVG: 48850000 53.6407 -25.6749 -21.4588 -25.6749 -7.51783 27.7711 -21.4588 27.7711 11.8257 GPRESSAVG: 48850000 54.7884 -25.5885 -23.378 -26.5368 -7.13636 27.9273 -23.2618 27.4376 11.3123 TIMING: 48850000 CPU: 94227.8, 0.00935582/step Wall: 94227.8, 0.00935582/step, 2.98866 hours remaining, 3950.980469 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: 48850000 1899.1327 10422.1185 6943.7486 88.7890 -81722.0885 810.5611 0.0000 0.0000 24346.9681 -37210.7705 309.4044 -61557.7386 -37036.0990 309.9926 -343.8571 -333.6329 350708.1601 19.3162 19.6548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48850000 PRESSURE: 48850500 338.448 24.6537 102.114 24.6537 160.3 -84.5637 102.114 -84.5637 -150.757 GPRESSURE: 48850500 249.071 73.1282 119.122 -181.19 415.12 -64.8639 181.119 -107.107 -270.118 PRESSAVG: 48850500 -36.8916 -50.6211 -87.9643 -50.6211 16.4197 60.3725 -87.9643 60.3725 -10.6746 GPRESSAVG: 48850500 -37.1088 -50.2737 -87.9895 -50.8717 16.7756 61.7887 -87.4034 60.8917 -10.9185 TIMING: 48850500 CPU: 94232.5, 0.00932683/step Wall: 94232.5, 0.00932683/step, 2.97811 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48850500 1940.5969 10464.8920 6933.2197 101.7188 -81601.8971 855.5592 0.0000 0.0000 24464.7325 -36841.1781 310.9010 -61305.9106 -36657.7060 309.7499 115.9971 131.3578 350377.2225 -10.3822 -10.4172 LDB: ============= START OF LOAD BALANCING ============== 94234.9 LDB: ============== END OF LOAD BALANCING =============== 94234.9 LDB: =============== DONE WITH MIGRATION ================ 94234.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94235.3 LDB: Largest compute 798 load 0.046257 is 14.1% of average load 0.328592 LDB: Average compute 0.011224 is 3.4% of average load 0.328592 LDB: TIME 94235.3 LOAD: AVG 0.328592 MAX 0.361255 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94235.3 LOAD: AVG 0.328592 MAX 0.361255 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94235.3 LOAD: AVG 0.328592 MAX 0.34624 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94235.3 LDB: =============== DONE WITH MIGRATION ================ 94235.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48851000 -162.528 -61.3268 50.9716 -61.3268 -324.548 -34.0351 50.9716 -34.0351 -635.602 GPRESSURE: 48851000 -168.186 -2.63697 57.8815 36.0742 -326.24 16.4868 -1.20995 173.333 -580.81 PRESSAVG: 48851000 -5.37337 -37.0931 27.1663 -37.0931 12.9391 6.84592 27.1663 6.84592 13.5338 GPRESSAVG: 48851000 -5.02429 -36.4379 28.5899 -36.2228 14.4646 7.61621 25.2469 6.05617 13.356 TIMING: 48851000 CPU: 94237.1, 0.00922816/step Wall: 94237.1, 0.00922816/step, 2.94532 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48851000 1904.2078 10367.6866 6954.7956 88.1695 -81508.1528 569.9786 0.0000 0.0000 24278.7473 -37344.5675 308.5375 -61623.3148 -37164.6481 310.1425 -374.2262 -358.4118 351324.0831 7.0332 7.5988 PRESSURE: 48851500 -131.232 -199.582 270.142 -199.582 413.274 -33.2336 270.142 -33.2336 363.178 GPRESSURE: 48851500 -143.023 -3.568 288.519 -349.716 450.838 -160.297 211.797 -18.55 382.563 PRESSAVG: 48851500 -50.0738 6.48622 -54.5853 6.48622 30.2549 29.5271 -54.5853 29.5271 6.99014 GPRESSAVG: 48851500 -50.134 5.83821 -55.3842 7.75144 28.6379 29.811 -53.7891 27.5014 5.3443 TIMING: 48851500 CPU: 94241.7, 0.00925061/step Wall: 94241.7, 0.0092506/step, 2.9512 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48851500 1922.1788 10384.0669 6908.1389 102.8726 -81537.4949 703.8612 0.0000 0.0000 24365.7334 -37150.6431 309.6429 -61516.3764 -36986.6309 308.9253 215.0732 230.1259 350008.0818 -4.2762 -5.3839 PRESSURE: 48852000 -5.18272 -50.1841 232.601 -50.1841 448.643 319.574 232.601 319.574 116.115 GPRESSURE: 48852000 -97.011 110.59 144.348 133.47 417.39 242.302 161.125 145.547 224.833 PRESSAVG: 48852000 -64.577 -38.4336 0.63812 -38.4336 8.68026 -8.97027 0.63812 -8.97027 13.1861 GPRESSAVG: 48852000 -64.654 -38.0342 -0.372535 -39.6761 8.68805 -9.68119 -1.02948 -8.23167 12.3025 TIMING: 48852000 CPU: 94246.3, 0.00915908/step Wall: 94246.3, 0.00915908/step, 2.92073 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48852000 1942.1174 10498.4999 6897.3019 87.6800 -81317.5082 741.1992 0.0000 0.0000 24267.5619 -36883.1480 308.3953 -61150.7099 -36699.0707 310.4154 186.5252 181.7375 350633.4405 -14.2369 -14.5545 LDB: ============= START OF LOAD BALANCING ============== 94249.7 LDB: ============== END OF LOAD BALANCING =============== 94249.7 LDB: =============== DONE WITH MIGRATION ================ 94249.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94250 LDB: Largest compute 798 load 0.043249 is 13.2% of average load 0.328484 LDB: Average compute 0.011198 is 3.4% of average load 0.328484 LDB: TIME 94250.1 LOAD: AVG 0.328484 MAX 0.35313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94250.1 LOAD: AVG 0.328484 MAX 0.35313 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94250.1 LOAD: AVG 0.328484 MAX 0.346297 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94250.1 LDB: =============== DONE WITH MIGRATION ================ 94250.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48852500 457.987 -49.053 -245.896 -49.053 -376.916 249.511 -245.896 249.511 92.4165 GPRESSURE: 48852500 546.614 46.093 -170.031 53.5393 -226.899 214.865 -74.9688 216.489 -108.092 PRESSAVG: 48852500 -28.7208 4.96942 7.11361 4.96942 18.614 -5.75144 7.11361 -5.75144 -2.53402 GPRESSAVG: 48852500 -28.4192 4.3308 8.98308 4.18718 17.6721 -4.53792 8.74392 -2.19708 -2.37522 TIMING: 48852500 CPU: 94250.9, 0.00923429/step Wall: 94250.9, 0.00923429/step, 2.94343 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48852500 1915.5046 10370.4195 6940.0233 88.4168 -81459.7830 611.0220 0.0000 0.0000 24520.3905 -37014.0063 311.6083 -61534.3968 -36830.7159 309.9113 57.8292 70.5413 351758.4660 -4.2136 -4.3741 PRESSURE: 48853000 298.843 134.705 69.2144 134.705 -504.252 261.866 69.2144 261.866 561.482 GPRESSURE: 48853000 216.62 98.4618 103.041 284.551 -305.074 341.629 178.649 324.488 546.218 PRESSAVG: 48853000 19.8928 -32.0209 -1.1615 -32.0209 -38.1704 -6.29614 -1.1615 -6.29614 7.62172 GPRESSAVG: 48853000 21.2657 -32.7491 -0.965198 -32.2879 -38.0354 -5.64985 -0.10784 -8.20804 8.54717 TIMING: 48853000 CPU: 94255.5, 0.00922311/step Wall: 94255.5, 0.00922311/step, 2.93858 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48853000 1859.9203 10460.4998 6876.6295 90.5985 -81375.9363 659.2358 0.0000 0.0000 24374.4814 -37054.5710 309.7541 -61429.0524 -36875.4892 310.7534 118.6910 152.5878 350288.9007 -3.5519 -2.7409 PRESSURE: 48853500 393.166 33.2792 -214.693 33.2792 566.261 27.7937 -214.693 27.7937 -171.036 GPRESSURE: 48853500 313.676 -106.098 -359.175 2.89468 514.414 41.2349 -178.313 14.0122 -47.8514 PRESSAVG: 48853500 46.4986 -75.0204 -10.3125 -75.0204 -72.8921 -3.84297 -10.3125 -3.84297 4.5204 GPRESSAVG: 48853500 46.957 -77.8622 -11.3011 -74.7405 -73.4404 -5.0909 -11.1193 -3.32394 2.72605 TIMING: 48853500 CPU: 94260.2, 0.00926419/step Wall: 94260.2, 0.00926419/step, 2.95039 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48853500 1888.0651 10651.4185 6864.2211 91.5588 -81405.3895 599.9180 0.0000 0.0000 24503.9784 -36806.2297 311.3997 -61310.2081 -36627.7022 310.2146 262.7971 260.0792 350579.9992 -7.2910 -7.9191 LDB: ============= START OF LOAD BALANCING ============== 94264.5 LDB: ============== END OF LOAD BALANCING =============== 94264.5 LDB: =============== DONE WITH MIGRATION ================ 94264.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94264.8 LDB: Largest compute 798 load 0.043990 is 13.4% of average load 0.327509 LDB: Average compute 0.011210 is 3.4% of average load 0.327509 LDB: TIME 94264.8 LOAD: AVG 0.327509 MAX 0.353539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94264.8 LOAD: AVG 0.327509 MAX 0.353539 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94264.8 LOAD: AVG 0.327509 MAX 0.344981 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94264.8 LDB: =============== DONE WITH MIGRATION ================ 94264.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48854000 601.735 -42.0988 -474.452 -42.0988 51.8774 -126.854 -474.452 -126.854 269.271 GPRESSURE: 48854000 422.332 -281.755 -419.539 -57.5864 88.4561 -55.486 -434.5 -194.497 460.222 PRESSAVG: 48854000 20.3897 -71.5718 -54.8398 -71.5718 -34.547 -2.09967 -54.8398 -2.09967 11.0125 GPRESSAVG: 48854000 20.5277 -72.0884 -53.3181 -70.3978 -33.4636 -2.00468 -52.6684 -1.38388 12.2554 TIMING: 48854000 CPU: 94264.8, 0.00927782/step Wall: 94264.8, 0.00927782/step, 2.95344 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48854000 1889.2659 10499.0057 6922.7513 91.7336 -81372.2690 580.6466 0.0000 0.0000 24292.2472 -37096.6186 308.7090 -61388.8659 -36922.4373 311.0447 307.6276 323.6699 350546.5856 -1.0483 -0.2268 PRESSURE: 48854500 97.8536 -511.398 -164.524 -511.398 -272.316 219.71 -164.524 219.71 206.685 GPRESSURE: 48854500 25.347 -450.301 -122.272 -366.769 -134.188 78.5525 -112.361 109.583 232.99 PRESSAVG: 48854500 27.033 7.21964 -19.0063 7.21964 18.8993 -0.0349356 -19.0063 -0.0349355 -1.12074 GPRESSAVG: 48854500 26.7068 7.35685 -18.7544 8.62664 19.1108 -0.454832 -18.9222 -0.840893 -1.11494 TIMING: 48854500 CPU: 94269.5, 0.00933677/step Wall: 94269.5, 0.00933676/step, 2.97091 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48854500 1948.0351 10363.1962 6938.3980 81.2599 -81705.5778 690.3340 0.0000 0.0000 24472.6849 -37211.6697 311.0021 -61684.3546 -37029.3005 310.3516 10.7406 41.3830 350194.8592 14.9372 14.9009 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 0.650839 -19.4875 136.986 -19.4875 -248.434 -58.7645 136.986 -58.7645 70.2896 GPRESSURE: 48855000 -63.8126 -112.351 -49.0835 98.8023 -77.2735 223.867 113.111 -356.877 18.255 PRESSAVG: 48855000 -31.1894 -41.2081 -38.8671 -41.2081 10.2963 15.0075 -38.8671 15.0075 -9.17495 GPRESSAVG: 48855000 -31.5185 -41.0264 -38.0493 -42.0298 9.28713 14.7945 -38.7002 15.9308 -8.59116 TIMING: 48855000 CPU: 94274.1, 0.00932665/step Wall: 94274.1, 0.00932666/step, 2.96639 hours remaining, 3950.980469 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: 48855000 1892.7080 10422.1312 6831.2104 87.6481 -81515.7461 650.5294 0.0000 0.0000 24201.5376 -37429.9813 307.5563 -61631.5189 -37260.6133 308.0053 -59.1646 -40.9437 350478.7923 -10.0227 -10.2742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48855000 LDB: ============= START OF LOAD BALANCING ============== 94279.4 LDB: ============== END OF LOAD BALANCING =============== 94279.4 LDB: =============== DONE WITH MIGRATION ================ 94279.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94279.7 LDB: Largest compute 3083 load 0.042382 is 12.9% of average load 0.329189 LDB: Average compute 0.011215 is 3.4% of average load 0.329189 LDB: TIME 94279.7 LOAD: AVG 0.329189 MAX 0.355498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94279.8 LOAD: AVG 0.329189 MAX 0.355498 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94279.8 LOAD: AVG 0.329189 MAX 0.346836 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94279.8 LDB: =============== DONE WITH MIGRATION ================ 94279.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48855500 -299.614 18.3685 89.8533 18.3685 -311.089 -253.918 89.8533 -253.918 -189.543 GPRESSURE: 48855500 -135.108 -32.8671 38.4091 74.2747 -427.193 -412.48 -35.2618 -121.127 -166.776 PRESSAVG: 48855500 -20.7972 -86.9569 -28.08 -86.9569 -50.4547 -19.591 -28.08 -19.591 2.43045 GPRESSAVG: 48855500 -19.7956 -87.8846 -28.7296 -87.4897 -51.1565 -21.0676 -28.0879 -18.2313 2.48562 TIMING: 48855500 CPU: 94278.8, 0.00932274/step Wall: 94278.8, 0.00932274/step, 2.96385 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48855500 1904.1521 10342.1180 6890.6221 83.8383 -81571.1211 700.1279 0.0000 0.0000 24272.9327 -37377.3299 308.4636 -61650.2627 -37197.1903 307.2672 -266.7491 -243.0256 351056.4058 -22.9405 -22.8222 PRESSURE: 48856000 79.232 343.109 -40.754 343.109 -89.8833 -92.9493 -40.754 -92.9493 -82.2436 GPRESSURE: 48856000 -21.6815 254.621 -1.04636 491.726 58.9411 -145.913 -14.4023 -192.437 -53.7201 PRESSAVG: 48856000 -14.4161 -12.2356 -26.8497 -12.2356 36.727 3.62201 -26.8497 3.62201 12.2652 GPRESSAVG: 48856000 -14.1747 -13.2102 -27.1031 -10.2813 38.1162 3.80552 -25.661 3.30546 12.9755 TIMING: 48856000 CPU: 94283.4, 0.0092966/step Wall: 94283.4, 0.0092966/step, 2.95425 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48856000 1926.0353 10483.6351 6912.9456 92.0752 -81743.7588 629.0410 0.0000 0.0000 24349.5082 -37350.5184 309.4367 -61700.0266 -37174.8939 308.9524 -30.9650 -5.4868 348356.3099 11.5254 12.3057 PRESSURE: 48856500 88.8323 154.714 34.6271 154.714 -114.155 32.9763 34.6271 32.9763 209.377 GPRESSURE: 48856500 157.821 129.829 -3.83465 112.535 -111.568 -80.1295 -174.226 4.44828 197.642 PRESSAVG: 48856500 15.7764 41.5792 51.4473 41.5792 15.2867 8.51391 51.4473 8.51391 -17.7245 GPRESSAVG: 48856500 16.5518 42.3199 54.7737 41.1098 14.0647 7.67391 51.3361 6.48288 -15.7554 TIMING: 48856500 CPU: 94288.1, 0.00932907/step Wall: 94288.1, 0.00932907/step, 2.96328 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48856500 1881.4318 10359.1903 6878.5051 91.6058 -81450.9467 840.8070 0.0000 0.0000 24203.5077 -37195.8990 307.5813 -61399.4066 -37003.9836 309.1508 61.3517 81.2980 349448.3963 4.4462 4.9537 LDB: ============= START OF LOAD BALANCING ============== 94294.3 LDB: ============== END OF LOAD BALANCING =============== 94294.3 LDB: =============== DONE WITH MIGRATION ================ 94294.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94294.7 LDB: Largest compute 666 load 0.041854 is 12.7% of average load 0.328836 LDB: Average compute 0.011242 is 3.4% of average load 0.328836 LDB: TIME 94294.7 LOAD: AVG 0.328836 MAX 0.352184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94294.7 LOAD: AVG 0.328836 MAX 0.352184 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94294.7 LOAD: AVG 0.328836 MAX 0.345734 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94294.7 LDB: =============== DONE WITH MIGRATION ================ 94294.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48857000 -289.437 -3.08688 -83.124 -3.08688 -505.901 -154.013 -83.124 -154.013 -138.842 GPRESSURE: 48857000 -274.184 -93.4446 -124.474 -20.02 -552.672 -45.5216 218.603 -243.467 -28.1142 PRESSAVG: 48857000 -19.2112 -17.027 -14.7756 -17.027 -10.0675 49.329 -14.7756 49.329 14.5431 GPRESSAVG: 48857000 -20.1803 -17.2442 -12.2853 -16.123 -9.48892 50.6565 -14.6452 49.2834 15.1149 TIMING: 48857000 CPU: 94292.8, 0.00936688/step Wall: 94292.8, 0.00936688/step, 2.97398 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48857000 1906.7713 10436.5524 6887.6835 80.4214 -81216.2681 474.8528 0.0000 0.0000 24501.7449 -36928.2418 311.3714 -61429.9868 -36757.0463 310.1019 -311.3934 -284.9903 349797.8817 -4.9119 -4.8514 PRESSURE: 48857500 -44.5848 -107.111 -23.5625 -107.111 414.524 -19.616 -23.5625 -19.616 137.364 GPRESSURE: 48857500 -106.564 -62.0465 -72.5256 -67.0763 570.517 -70.556 80.5826 -2.61813 87.9597 PRESSAVG: 48857500 2.93395 2.55122 5.50983 2.55122 18.443 34.9792 5.50983 34.9792 -9.3008 GPRESSAVG: 48857500 2.55704 2.86355 4.27367 3.88455 19.0717 33.008 5.71088 35.5283 -9.7435 TIMING: 48857500 CPU: 94297.5, 0.0093394/step Wall: 94297.5, 0.0093394/step, 2.96396 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48857500 1962.7708 10537.1658 6932.3239 93.7262 -81712.9056 794.5939 0.0000 0.0000 24591.2212 -36801.1037 312.5084 -61392.3249 -36630.2765 311.2629 169.1010 183.9712 347571.6701 4.0254 3.9617 PRESSURE: 48858000 108.22 284.097 -85.5173 284.097 470.206 -323.061 -85.5173 -323.061 316.139 GPRESSURE: 48858000 120.77 341.12 12.3815 350.931 557.925 -145.753 -144.177 -262.873 286.992 PRESSAVG: 48858000 -27.9315 59.8788 26.1985 59.8788 -24.7978 30.4284 26.1985 30.4284 -1.65879 GPRESSAVG: 48858000 -28.8638 59.7652 26.8682 60.2462 -25.0472 32.0812 27.1679 29.7848 -2.71578 TIMING: 48858000 CPU: 94302.1, 0.00931493/step Wall: 94302.1, 0.00931493/step, 2.9549 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48858000 1944.7226 10519.2096 6979.5769 98.3322 -81315.2195 654.6853 0.0000 0.0000 24513.8486 -36604.8444 311.5252 -61118.6930 -36431.6639 311.1286 298.1882 321.8958 348236.2005 -18.1294 -18.8756 PRESSURE: 48858500 -582.207 -352.639 58.9022 -352.639 623.242 -264.219 58.9022 -264.219 -350.159 GPRESSURE: 48858500 -512.764 -366.99 35.5556 -259.174 531.848 -247.836 16.816 -184.598 -305.122 PRESSAVG: 48858500 3.86416 -22.0931 29.8498 -22.0931 28.8428 30.8744 29.8498 30.8744 -3.08788 GPRESSAVG: 48858500 6.1317 -22.3321 29.432 -23.1692 26.1462 30.5903 30.6439 31.713 -2.82137 TIMING: 48858500 CPU: 94306.7, 0.0092388/step Wall: 94306.7, 0.0092388/step, 2.92947 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48858500 1908.2547 10466.8776 6987.3962 82.8652 -80993.4536 374.7254 0.0000 0.0000 24433.7655 -36739.5692 310.5075 -61173.3347 -36564.8286 311.1696 -103.0411 -95.3458 350562.7077 9.8730 9.8188 LDB: ============= START OF LOAD BALANCING ============== 94309.2 LDB: ============== END OF LOAD BALANCING =============== 94309.2 LDB: =============== DONE WITH MIGRATION ================ 94309.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94309.6 LDB: Largest compute 798 load 0.044427 is 13.5% of average load 0.329333 LDB: Average compute 0.011225 is 3.4% of average load 0.329333 LDB: TIME 94309.6 LOAD: AVG 0.329333 MAX 0.357409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94309.6 LOAD: AVG 0.329333 MAX 0.357409 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94309.6 LOAD: AVG 0.329333 MAX 0.347233 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94309.6 LDB: =============== DONE WITH MIGRATION ================ 94309.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48859000 210.672 61.5808 -302.217 61.5808 -90.1398 -6.17075 -302.217 -6.17075 -90.6259 GPRESSURE: 48859000 241.769 -30.9514 -140.245 120.345 -86.7346 -127.505 -178.289 -39.5272 -39.9 PRESSAVG: 48859000 -85.5096 -9.01482 9.38235 -9.01482 39.5993 60.3765 9.38235 60.3765 14.1119 GPRESSAVG: 48859000 -84.4071 -9.16052 11.3991 -9.76951 39.1105 57.6863 8.99435 62.1945 12.1697 TIMING: 48859000 CPU: 94311.4, 0.00930436/step Wall: 94311.4, 0.00930436/step, 2.94897 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48859000 1880.3057 10436.0230 6926.3759 83.8010 -81261.3237 529.9926 0.0000 0.0000 24726.0583 -36678.7673 314.2220 -61404.8256 -36488.1116 311.2418 9.9687 38.3780 349806.9790 -10.5995 -11.0423 PRESSURE: 48859500 310.231 37.5002 15.7178 37.5002 -257.307 354.724 15.7178 354.724 14.7425 GPRESSURE: 48859500 348.418 -102.572 -17.1541 40.3691 -266.725 481.957 77.9456 181.888 72.9536 PRESSAVG: 48859500 -3.63674 -7.12994 28.2638 -7.12994 31.8587 52.8135 28.2638 52.8135 -10.9297 GPRESSAVG: 48859500 -4.13693 -4.22807 28.2724 -6.75061 32.4894 52.839 28.6928 52.8091 -11.1283 TIMING: 48859500 CPU: 94316, 0.0092414/step Wall: 94316, 0.0092414/step, 2.92773 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48859500 1894.5712 10280.3086 6974.9964 99.2729 -81327.3136 816.5201 0.0000 0.0000 24471.4359 -36790.2084 310.9862 -61261.6443 -36613.7293 311.7337 22.5553 51.5490 350078.3683 5.7641 5.7414 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 -85.0246 -203.073 -21.3893 -203.073 98.2114 78.05 -21.3893 78.05 341.092 GPRESSURE: 48860000 -28.8487 -215.96 -104.871 -257.513 -131.181 192.757 -119.478 170.945 593.881 PRESSAVG: 48860000 -19.8263 20.2046 -5.86662 20.2046 -2.76513 2.26647 -5.86662 2.26647 4.14994 GPRESSAVG: 48860000 -19.8315 20.0813 -6.85138 21.3649 -1.34006 2.8329 -5.31885 2.10519 3.87536 TIMING: 48860000 CPU: 94320.7, 0.0093462/step Wall: 94320.7, 0.0093462/step, 2.95963 hours remaining, 3950.980469 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: 48860000 1906.3402 10326.7827 7021.7588 84.9267 -81079.7157 573.9679 0.0000 0.0000 24317.1662 -36848.7731 309.0257 -61165.9393 -36669.8413 311.0214 118.0928 144.6172 349668.7250 -6.1472 -5.7654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48860000 LDB: ============= START OF LOAD BALANCING ============== 94324.1 LDB: ============== END OF LOAD BALANCING =============== 94324.1 LDB: =============== DONE WITH MIGRATION ================ 94324.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94324.4 LDB: Largest compute 1084 load 0.043526 is 13.3% of average load 0.327823 LDB: Average compute 0.011185 is 3.4% of average load 0.327823 LDB: TIME 94324.4 LOAD: AVG 0.327823 MAX 0.356159 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94324.4 LOAD: AVG 0.327823 MAX 0.356159 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94324.4 LOAD: AVG 0.327823 MAX 0.345272 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94324.4 LDB: =============== DONE WITH MIGRATION ================ 94324.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48860500 240.12 -106.953 -96.7486 -106.953 -173.056 338.002 -96.7486 338.002 -449.558 GPRESSURE: 48860500 161.62 -38.2047 186.741 -187.858 -97.6526 290.425 102.93 322.274 -391.377 PRESSAVG: 48860500 -70.9743 -0.829741 -40.5102 -0.829741 61.4301 -12.6347 -40.5102 -12.6347 25.1226 GPRESSAVG: 48860500 -72.4936 0.985924 -39.9903 -1.16736 60.9472 -13.1068 -39.5432 -12.7413 25.07 TIMING: 48860500 CPU: 94325.3, 0.00927638/step Wall: 94325.3, 0.00927638/step, 2.93623 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48860500 1876.7644 10278.5400 6979.6906 93.7887 -81102.3058 499.9670 0.0000 0.0000 24257.1535 -37116.4016 308.2631 -61373.5551 -36937.0200 310.7819 -127.4980 -109.1363 351415.9298 5.1928 4.5079 PRESSURE: 48861000 -125.359 -89.0567 127.09 -89.0567 623.52 -73.5292 127.09 -73.5292 -1020.71 GPRESSURE: 48861000 -23.3216 -133.087 -149.008 -26.0955 484.633 -70.0368 265.642 -234.243 -923.258 PRESSAVG: 48861000 -18.1242 -30.1362 -36.0508 -30.1362 -16.4738 12.3129 -36.0508 12.3129 -28.4548 GPRESSAVG: 48861000 -16.4707 -32.068 -37.9723 -29.749 -17.79 11.3986 -36.2451 12.9161 -28.8944 TIMING: 48861000 CPU: 94330, 0.00931846/step Wall: 94330, 0.00931846/step, 2.94826 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48861000 1866.4756 10288.3545 6986.8497 93.9320 -81646.8024 752.1158 0.0000 0.0000 24350.9283 -37308.1465 309.4548 -61659.0748 -37131.7592 308.8950 -174.1844 -153.9822 350379.2916 -21.0176 -21.0517 PRESSURE: 48861500 -327.947 206.946 -115.228 206.946 267.039 -107.07 -115.228 -107.07 -675.243 GPRESSURE: 48861500 -331.324 158.528 -188.783 95.9653 278.4 29.7024 17.9883 80.1738 -656.042 PRESSAVG: 48861500 -15.7121 -5.58909 18.3957 -5.58909 75.2938 -13.6625 18.3957 -13.6625 -23.6879 GPRESSAVG: 48861500 -14.1408 -4.83844 16.9353 -5.60151 77.2283 -14.0052 19.1403 -12.61 -22.9515 TIMING: 48861500 CPU: 94334.7, 0.00941252/step Wall: 94334.7, 0.00941252/step, 2.97671 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48861500 1862.0017 10402.0276 6909.9956 85.8718 -81430.4783 548.1189 0.0000 0.0000 24292.6465 -37329.8161 308.7141 -61622.4626 -37144.9568 308.3521 -245.3838 -236.3217 350329.0515 11.9646 13.3787 LDB: ============= START OF LOAD BALANCING ============== 94339 LDB: ============== END OF LOAD BALANCING =============== 94339 LDB: =============== DONE WITH MIGRATION ================ 94339 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94339.4 LDB: Largest compute 1788 load 0.043204 is 13.1% of average load 0.329291 LDB: Average compute 0.011241 is 3.4% of average load 0.329291 LDB: TIME 94339.4 LOAD: AVG 0.329291 MAX 0.360169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94339.4 LOAD: AVG 0.329291 MAX 0.360169 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94339.4 LOAD: AVG 0.329291 MAX 0.347162 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94339.4 LDB: =============== DONE WITH MIGRATION ================ 94339.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48862000 98.8271 -17.6667 -106.019 -17.6667 85.554 140.909 -106.019 140.909 153.131 GPRESSURE: 48862000 133.327 -144.418 -90.106 4.93816 115.37 96.229 -89.6173 266.48 171.602 PRESSAVG: 48862000 -2.64439 14.6549 15.2957 14.6549 11.2911 54.0461 15.2957 54.0461 3.222 GPRESSAVG: 48862000 -2.83019 13.4795 14.8221 14.7135 10.3552 55.692 14.9081 53.6589 3.14119 TIMING: 48862000 CPU: 94339.3, 0.0093321/step Wall: 94339.3, 0.0093321/step, 2.94998 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48862000 1947.5570 10442.1530 6948.1714 104.2922 -81658.9265 806.6746 0.0000 0.0000 24194.3471 -37215.7313 307.4649 -61410.0783 -37033.5732 309.2829 112.5041 140.0999 348916.2120 3.9562 3.5554 PRESSURE: 48862500 -96.2465 161.884 204.465 161.884 23.2224 256.685 204.465 256.685 130.674 GPRESSURE: 48862500 -128.191 139.312 145.881 74.0573 164.315 123.508 67.4821 225.161 91.7165 PRESSAVG: 48862500 3.00166 -1.77808 -19.1076 -1.77808 -17.1971 12.6771 -19.1076 12.6771 -4.2223 GPRESSAVG: 48862500 2.54563 -2.66836 -20.0496 -0.906653 -17.7286 14.0237 -19.5125 9.65903 -5.13887 TIMING: 48862500 CPU: 94344, 0.0092149/step Wall: 94344, 0.0092149/step, 2.91165 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48862500 1926.2908 10277.4272 6907.8257 81.4951 -81443.3170 566.6099 0.0000 0.0000 24478.7600 -37204.9083 311.0793 -61683.6683 -37026.0776 309.3379 19.2167 42.6132 350182.9236 -6.1393 -6.7740 PRESSURE: 48863000 8.57506 -207.985 185.1 -207.985 144.953 330.754 185.1 330.754 475.888 GPRESSURE: 48863000 98.2952 -224.542 378.561 -249.545 112.189 484.787 223.824 177.34 478.879 PRESSAVG: 48863000 41.8209 0.185111 -10.003 0.185111 12.6495 15.989 -10.003 15.989 20.092 GPRESSAVG: 48863000 44.1742 1.04109 -9.77138 -0.452678 11.6078 13.506 -11.2794 17.3628 19.8927 TIMING: 48863000 CPU: 94348.6, 0.00927527/step Wall: 94348.6, 0.00927527/step, 2.92944 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48863000 1922.1740 10275.9227 6955.5710 98.7002 -81091.9719 500.6829 0.0000 0.0000 24290.3767 -37048.5444 308.6853 -61338.9211 -36883.7540 309.4000 209.8055 229.7878 350113.8640 24.8541 25.2249 LDB: ============= START OF LOAD BALANCING ============== 94353.9 LDB: ============== END OF LOAD BALANCING =============== 94353.9 LDB: =============== DONE WITH MIGRATION ================ 94353.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94354.2 LDB: Largest compute 3084 load 0.042877 is 13.0% of average load 0.329985 LDB: Average compute 0.011258 is 3.4% of average load 0.329985 LDB: TIME 94354.2 LOAD: AVG 0.329985 MAX 0.352923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94354.2 LOAD: AVG 0.329985 MAX 0.352923 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94354.2 LOAD: AVG 0.329985 MAX 0.347903 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94354.2 LDB: =============== DONE WITH MIGRATION ================ 94354.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48863500 316.079 147.291 -103.391 147.291 -167.752 -138.552 -103.391 -138.552 -245.044 GPRESSURE: 48863500 307.373 258.129 -223.995 231.68 -174.145 -67.5042 -39.0535 -162.403 -199.979 PRESSAVG: 48863500 84.7921 -4.6894 -1.27423 -4.6894 -62.4537 19.4907 -1.27423 19.4907 -1.69472 GPRESSAVG: 48863500 83.6896 -4.52436 -1.42573 -4.9865 -62.8747 19.5969 -0.562743 19.3501 -0.687946 TIMING: 48863500 CPU: 94353.3, 0.00934673/step Wall: 94353.3, 0.00934673/step, 2.95071 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48863500 1914.7668 10509.7799 6915.3267 83.8458 -81475.3013 489.9497 0.0000 0.0000 24393.6558 -37167.9768 309.9978 -61561.6325 -36981.5885 310.1806 -32.2389 -22.2501 348736.5030 6.8812 6.7090 PRESSURE: 48864000 528.167 -383.279 218.008 -383.279 145.085 -33.3865 218.008 -33.3865 440.716 GPRESSURE: 48864000 467.696 -461.648 138.968 -291.054 240.098 -46.0754 402.651 -100.298 480.11 PRESSAVG: 48864000 40.5669 -10.4459 23.6103 -10.4459 -31.7001 49.4853 23.6103 49.4853 17.4907 GPRESSAVG: 48864000 41.3484 -10.7873 21.1194 -11.0143 -31.9943 48.9871 24.6439 47.9194 17.4891 TIMING: 48864000 CPU: 94357.9, 0.00922921/step Wall: 94357.9, 0.00922921/step, 2.91233 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48864000 1949.8237 10413.7200 6922.1794 90.4693 -81557.1837 772.2835 0.0000 0.0000 24398.8703 -37009.8376 310.0640 -61408.7079 -36828.3132 309.7858 371.3227 395.9678 349113.9066 8.7858 8.9477 PRESSURE: 48864500 -267.842 24.8374 91.0622 24.8374 26.3243 196.489 91.0622 196.489 -22.032 GPRESSURE: 48864500 -174.258 -100.399 288.416 112.068 -113.412 215.611 -25.8836 13.5445 116.997 PRESSAVG: 48864500 24.0041 60.2451 -29.1078 60.2451 -73.476 72.3641 -29.1078 72.3641 15.681 GPRESSAVG: 48864500 24.5138 61.339 -28.0572 60.8182 -73.4592 73.2909 -31.4886 72.1811 14.6145 TIMING: 48864500 CPU: 94362.5, 0.00932642/step Wall: 94362.5, 0.00932642/step, 2.94171 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48864500 1872.1835 10309.1666 6915.3880 85.1139 -80889.2121 388.7491 0.0000 0.0000 24500.3744 -36818.2365 311.3539 -61318.6109 -36634.3734 310.5066 -87.8500 -56.8909 350841.1519 -11.2636 -11.4436 LDB: ============= START OF LOAD BALANCING ============== 94368.7 LDB: ============== END OF LOAD BALANCING =============== 94368.7 LDB: =============== DONE WITH MIGRATION ================ 94368.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94369.1 LDB: Largest compute 798 load 0.043498 is 13.3% of average load 0.328235 LDB: Average compute 0.011215 is 3.4% of average load 0.328235 LDB: TIME 94369.1 LOAD: AVG 0.328235 MAX 0.351475 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94369.1 LOAD: AVG 0.328235 MAX 0.351475 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94369.1 LOAD: AVG 0.328235 MAX 0.346077 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94369.1 LDB: =============== DONE WITH MIGRATION ================ 94369.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48865000 WRITING COORDINATES TO RESTART FILE AT STEP 48865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48865000 -156.609 -90.3413 182.162 -90.3413 53.2649 75.2359 182.162 75.2359 -94.8285 GPRESSURE: 48865000 -154.654 -224.292 100.976 160.446 102.171 264.403 212.697 56.0197 -91.1999 PRESSAVG: 48865000 -23.4977 5.38745 13.1055 5.38745 16.6122 10.9879 13.1055 10.9879 -3.7058 GPRESSAVG: 48865000 -21.7738 5.79845 11.292 4.65061 16.4753 10.6099 13.5357 10.1644 -1.77849 TIMING: 48865000 CPU: 94367.2, 0.00929278/step Wall: 94367.2, 0.00929278/step, 2.92981 hours remaining, 3950.980469 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: 48865000 1878.7785 10358.6994 6942.1889 93.1974 -81359.3059 780.2439 0.0000 0.0000 24389.4223 -36916.7755 309.9440 -61306.1978 -36741.4545 310.4902 -66.0576 -47.8943 349697.3837 -3.5304 -2.3590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48865000 PRESSURE: 48865500 201.106 -3.92294 -251.423 -3.92294 -354.287 319.567 -251.423 319.567 72.4079 GPRESSURE: 48865500 244.003 26.6437 -211.225 28.8032 -329.122 317.96 -309.755 179.891 80.0521 PRESSAVG: 48865500 27.3786 -20.3065 -6.21716 -20.3065 -7.65854 32.686 -6.21716 32.686 16.5757 GPRESSAVG: 48865500 26.3286 -19.9634 -5.74703 -18.3215 -8.71397 30.352 -7.08871 31.9748 17.0405 TIMING: 48865500 CPU: 94371.8, 0.0093097/step Wall: 94371.8, 0.0093097/step, 2.93385 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48865500 1848.7058 10202.1400 6953.3972 87.3343 -81246.0569 551.4611 0.0000 0.0000 24454.2031 -37148.8154 310.7672 -61603.0184 -36954.9687 309.7859 -26.9243 -1.6889 350415.5500 12.0986 11.5517 PRESSURE: 48866000 -208.169 -151.639 -264.662 -151.639 -51.155 -258.256 -264.662 -258.256 109.946 GPRESSURE: 48866000 -265.472 -172.886 -373.867 -199.67 75.2442 -353.052 -68.5065 -72.6364 40.1116 PRESSAVG: 48866000 36.2129 -7.07543 -33.4759 -7.07543 -27.9151 5.71783 -33.4759 5.71783 -25.0776 GPRESSAVG: 48866000 34.6128 -9.08949 -33.7941 -6.91958 -26.0273 5.00875 -33.2269 7.73203 -23.5034 TIMING: 48866000 CPU: 94376.5, 0.00924664/step Wall: 94376.5, 0.00924664/step, 2.91269 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48866000 1918.1381 10383.8715 6919.9920 107.5946 -80923.9609 398.4793 0.0000 0.0000 24433.8355 -36762.0498 310.5084 -61195.8853 -36589.1563 309.7547 -49.7925 -50.0388 351241.6100 -5.5933 -4.9726 PRESSURE: 48866500 384.253 139.218 -78.8048 139.218 -128.69 -612.009 -78.8048 -612.009 145.877 GPRESSURE: 48866500 371.054 157.609 98.4662 -35.461 12.7079 -536.727 -156.809 -441.264 104.936 PRESSAVG: 48866500 -56.1567 20.5736 -11.217 20.5736 20.6888 -7.23392 -11.217 -7.23392 -34.8678 GPRESSAVG: 48866500 -55.0684 20.2931 -11.3488 19.5492 23.4336 -6.48004 -12.3818 -4.92503 -36.5293 TIMING: 48866500 CPU: 94381.1, 0.00919762/step Wall: 94381.1, 0.00919761/step, 2.89597 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48866500 1973.1737 10384.9209 6988.2973 104.7234 -81399.8031 609.9594 0.0000 0.0000 24469.8293 -36868.8991 310.9658 -61338.7284 -36694.7369 310.8797 133.8134 162.8992 349993.6669 -23.4452 -22.7214 LDB: ============= START OF LOAD BALANCING ============== 94383.5 LDB: ============== END OF LOAD BALANCING =============== 94383.5 LDB: =============== DONE WITH MIGRATION ================ 94383.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94383.9 LDB: Largest compute 1084 load 0.043883 is 13.4% of average load 0.328317 LDB: Average compute 0.011222 is 3.4% of average load 0.328317 LDB: TIME 94383.9 LOAD: AVG 0.328317 MAX 0.353164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94383.9 LOAD: AVG 0.328317 MAX 0.353164 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94383.9 LOAD: AVG 0.328317 MAX 0.345853 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94383.9 LDB: =============== DONE WITH MIGRATION ================ 94383.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48867000 -381.62 -82.2828 260.562 -82.2828 228.984 140.066 260.562 140.066 -621.527 GPRESSURE: 48867000 -294.484 -22.0433 297.854 -24.6228 92.6606 298.657 64.493 48.3191 -464.935 PRESSAVG: 48867000 -6.68657 35.7231 -18.0125 35.7231 -40.5692 -57.8078 -18.0125 -57.8078 -3.86348 GPRESSAVG: 48867000 -6.87588 36.1752 -19.7819 35.9912 -42.0003 -59.9586 -18.6621 -57.624 -3.46999 TIMING: 48867000 CPU: 94385.7, 0.00922722/step Wall: 94385.7, 0.00922722/step, 2.90401 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48867000 1905.0662 10424.6225 7003.0736 101.9438 -81038.2017 590.4567 0.0000 0.0000 24143.3617 -36869.6772 306.8170 -61013.0389 -36704.4634 309.7520 -258.0540 -222.2527 350540.7265 -17.0398 -17.4487 PRESSURE: 48867500 -401.524 129.1 -92.549 129.1 188.516 -45.9467 -92.549 -45.9467 293.244 GPRESSURE: 48867500 -451.677 149.661 -136.634 168.403 160.75 -11.3268 -50.4734 -92.2919 466.185 PRESSAVG: 48867500 21.2007 22.7761 35.0554 22.7761 -43.3913 4.51579 35.0554 4.51579 9.68041 GPRESSAVG: 48867500 21.3912 23.1338 34.0901 22.0058 -42.9964 3.06552 35.6199 5.97435 9.68758 TIMING: 48867500 CPU: 94390.3, 0.00920039/step Wall: 94390.3, 0.00920039/step, 2.89429 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48867500 1926.1486 10447.7280 6944.3716 94.4004 -81332.2917 668.7212 0.0000 0.0000 24517.9321 -36732.9896 311.5771 -61250.9218 -36559.4240 310.8159 26.7456 58.4192 350459.4652 -4.1701 -3.9725 PRESSURE: 48868000 -262.611 48.9951 294.848 48.9951 287.366 111.377 294.848 111.377 -53.0133 GPRESSURE: 48868000 -126.987 43.8313 239.385 96.9031 240.713 112.318 219.76 67.8956 -11.0882 PRESSAVG: 48868000 -59.5505 -31.8607 30.904 -31.8607 86.0525 -24.2107 30.904 -24.2107 -13.259 GPRESSAVG: 48868000 -58.5781 -33.8265 29.6704 -32.1037 85.9747 -22.3982 31.5653 -22.9136 -15.3866 TIMING: 48868000 CPU: 94394.9, 0.00921714/step Wall: 94394.9, 0.00921714/step, 2.89828 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48868000 1906.0905 10464.3996 6948.9523 80.2128 -81278.9500 703.2049 0.0000 0.0000 24646.0749 -36530.0151 313.2055 -61176.0899 -36348.3481 311.8689 -9.4196 34.2125 351274.7694 4.4143 4.0033 LDB: ============= START OF LOAD BALANCING ============== 94398.3 LDB: ============== END OF LOAD BALANCING =============== 94398.3 LDB: =============== DONE WITH MIGRATION ================ 94398.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94398.6 LDB: Largest compute 1744 load 0.043664 is 13.3% of average load 0.327932 LDB: Average compute 0.011189 is 3.4% of average load 0.327932 LDB: TIME 94398.6 LOAD: AVG 0.327932 MAX 0.353369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94398.6 LOAD: AVG 0.327932 MAX 0.353369 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94398.6 LOAD: AVG 0.327932 MAX 0.344965 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94398.6 LDB: =============== DONE WITH MIGRATION ================ 94398.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48868500 -272.782 254.489 102.772 254.489 -39.4896 161.471 102.772 161.471 -283.914 GPRESSURE: 48868500 -182.345 235.075 59.4049 295.843 -174.141 225.965 -160.053 53.4071 -221.834 PRESSAVG: 48868500 29.803 11.6055 59.4906 11.6055 21.1859 57.8552 59.4906 57.8552 5.96909 GPRESSAVG: 48868500 28.1029 12.0031 59.8794 11.2886 20.0025 57.1262 58.9142 54.9161 6.0717 TIMING: 48868500 CPU: 94399.5, 0.00921037/step Wall: 94399.5, 0.00921037/step, 2.89487 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48868500 1999.8562 10533.0548 6958.5589 88.0821 -81202.2025 635.5692 0.0000 0.0000 24401.8765 -36585.2049 310.1022 -60987.0814 -36400.9707 311.7459 -198.7286 -192.7734 351547.4130 18.9860 18.0590 PRESSURE: 48869000 -219.715 90.7968 168.674 90.7968 352.917 78.0267 168.674 78.0267 -326.736 GPRESSURE: 48869000 -222.412 107.25 3.19444 98.0813 297.608 -28.1252 -11.9867 97.5237 -201.003 PRESSAVG: 48869000 -26.2638 -9.56785 43.001 -9.56785 -35.4457 39.5271 43.001 39.5271 -12.8991 GPRESSAVG: 48869000 -25.4665 -7.70437 43.1002 -9.61169 -35.6556 39.3947 43.6337 39.1166 -13.035 TIMING: 48869000 CPU: 94404.1, 0.00917018/step Wall: 94404.1, 0.00917018/step, 2.88096 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48869000 1999.7299 10446.0767 6924.5981 94.0978 -81036.2421 583.5235 0.0000 0.0000 24529.6431 -36458.5729 311.7259 -60988.2161 -36280.6802 311.9930 -64.5116 -41.9357 351052.5048 -24.8695 -24.7190 PRESSURE: 48869500 163.077 290.448 362.246 290.448 -300.254 -239.394 362.246 -239.394 -62.6985 GPRESSURE: 48869500 236.854 -4.96329 210.702 279.035 -288.388 -314.897 324.94 -409.096 -51.0367 PRESSAVG: 48869500 81.9 10.6424 23.0258 10.6424 -132.228 63.8776 23.0258 63.8776 8.66552 GPRESSAVG: 48869500 79.9738 8.34441 23.9841 10.9241 -131.777 64.6833 22.6721 65.2997 7.66761 TIMING: 48869500 CPU: 94408.7, 0.00922443/step Wall: 94408.7, 0.00922443/step, 2.89673 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48869500 1965.6898 10583.3101 6929.2169 85.5874 -81285.2721 766.0013 0.0000 0.0000 24520.3566 -36435.1099 311.6079 -60955.4665 -36253.5995 312.9600 -66.6252 -34.1902 350719.0007 -13.8876 -14.7118 LDB: ============= START OF LOAD BALANCING ============== 94413 LDB: ============== END OF LOAD BALANCING =============== 94413 LDB: =============== DONE WITH MIGRATION ================ 94413 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94413.4 LDB: Largest compute 798 load 0.043773 is 13.3% of average load 0.328076 LDB: Average compute 0.011201 is 3.4% of average load 0.328076 LDB: TIME 94413.4 LOAD: AVG 0.328076 MAX 0.358889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94413.4 LOAD: AVG 0.328076 MAX 0.358889 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94413.4 LOAD: AVG 0.328076 MAX 0.345699 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94413.4 LDB: =============== DONE WITH MIGRATION ================ 94413.4 Info: useSync: 1 useProxySync: 0 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 330.247 -14.8415 -2.35472 -14.8415 -194.869 -46.8572 -2.35472 -46.8572 683.064 GPRESSURE: 48870000 385.369 -20.8829 -127.842 91.889 -126.715 110.676 48.0812 19.6292 599.55 PRESSAVG: 48870000 23.3254 45.2468 19.6149 45.2468 -40.1826 15.0326 19.6149 15.0326 -0.572294 GPRESSAVG: 48870000 21.3133 46.2502 18.4723 46.0564 -39.6937 13.8031 20.4572 16.7478 0.0440643 TIMING: 48870000 CPU: 94413.3, 0.00928731/step Wall: 94413.3, 0.00928731/step, 2.91518 hours remaining, 3950.980469 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: 48870000 1945.1196 10492.9912 6903.6036 83.3811 -81126.9397 622.9221 0.0000 0.0000 24672.6558 -36406.2662 313.5433 -61078.9220 -36235.3318 312.8184 272.8142 286.0680 350196.9680 -5.8098 -6.1121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48870000 PRESSURE: 48870500 -64.0652 104.159 -75.3506 104.159 49.3124 -112.613 -75.3506 -112.613 -192.43 GPRESSURE: 48870500 -8.57438 -35.479 -55.7726 127.187 83.9707 -81.5682 -26.9916 34.7806 -227.999 PRESSAVG: 48870500 90.7317 -0.376641 3.81209 -0.376641 -65.2398 13.1509 3.81209 13.1509 24.2221 GPRESSAVG: 48870500 91.53 -0.554536 3.29153 0.0405517 -66.0548 12.9841 4.08258 12.4595 26.0722 TIMING: 48870500 CPU: 94417.9, 0.00917879/step Wall: 94417.9, 0.00917879/step, 2.87985 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48870500 1883.8555 10453.0000 6894.5668 90.7620 -81174.8548 431.6773 0.0000 0.0000 24614.4876 -36806.5056 312.8041 -61420.9931 -36637.3625 312.6265 -69.0608 -50.8677 350259.0970 16.5713 17.1825 PRESSURE: 48871000 -79.0838 -55.1683 43.207 -55.1683 -183.269 -11.1583 43.207 -11.1583 322.914 GPRESSURE: 48871000 -36.0871 -70.8113 139.55 -105.093 -72.2588 -159.509 117.103 -58.8521 177.216 PRESSAVG: 48871000 49.2905 20.9921 -6.27471 20.9921 -49.0409 28.1403 -6.27471 28.1403 21.1622 GPRESSAVG: 48871000 49.6815 21.5792 -6.40133 20.4997 -47.4956 29.4048 -6.03624 27.516 20.8972 TIMING: 48871000 CPU: 94422.6, 0.00928097/step Wall: 94422.6, 0.00928097/step, 2.91062 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48871000 1950.4318 10363.6076 6999.9607 96.4263 -81477.2469 705.8730 0.0000 0.0000 24490.4013 -36870.5463 311.2272 -61360.9476 -36695.0649 311.3821 20.1871 22.9568 349598.4373 7.1373 7.6944 LDB: ============= START OF LOAD BALANCING ============== 94427.8 LDB: ============== END OF LOAD BALANCING =============== 94427.8 LDB: =============== DONE WITH MIGRATION ================ 94427.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94428.2 LDB: Largest compute 458 load 0.043160 is 13.1% of average load 0.329946 LDB: Average compute 0.011242 is 3.4% of average load 0.329946 LDB: TIME 94428.2 LOAD: AVG 0.329946 MAX 0.360157 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94428.2 LOAD: AVG 0.329946 MAX 0.360157 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94428.2 LOAD: AVG 0.329946 MAX 0.347652 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94428.2 LDB: =============== DONE WITH MIGRATION ================ 94428.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48871500 -5.27921 -215.773 29.7105 -215.773 368.039 -101.141 29.7105 -101.141 -6.04054 GPRESSURE: 48871500 68.7477 -124.674 67.7576 -150.702 376.87 -100.66 -89.9084 -212.027 -20.4664 PRESSAVG: 48871500 17.9009 -56.1644 35.4101 -56.1644 -53.3557 -28.452 35.4101 -28.452 19.3835 GPRESSAVG: 48871500 18.156 -55.2984 35.0464 -55.0714 -53.7932 -30.3354 36.335 -25.0604 18.5403 TIMING: 48871500 CPU: 94427.2, 0.00925557/step Wall: 94427.2, 0.00925557/step, 2.90136 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48871500 1913.9544 10575.4655 6935.9573 90.1459 -81343.0259 733.7554 0.0000 0.0000 24175.5333 -36918.2142 307.2258 -61093.7474 -36750.9333 311.2182 118.9066 141.7172 350486.8800 -5.3571 -5.6990 PRESSURE: 48872000 -396.27 151.321 78.3005 151.321 -263.572 211.512 78.3005 211.512 82.8982 GPRESSURE: 48872000 -345.022 55.8755 74.4591 235.425 -279.613 107.264 -40.4606 44.6597 129.467 PRESSAVG: 48872000 21.5952 -9.90035 2.28146 -9.90035 3.8198 26.8686 2.28146 26.8686 4.50999 GPRESSAVG: 48872000 21.199 -10.2747 1.17911 -11.0833 4.31466 28.7722 4.37511 25.4339 5.74645 TIMING: 48872000 CPU: 94431.8, 0.00924942/step Wall: 94431.8, 0.00924942/step, 2.89815 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48872000 1913.0849 10401.1663 6922.3882 88.0490 -81593.2408 682.3820 0.0000 0.0000 24423.6516 -37162.5188 310.3789 -61586.1703 -36991.0339 310.2604 -192.3145 -165.0561 349963.2238 9.9750 10.4200 PRESSURE: 48872500 -189.17 264.896 -149.121 264.896 -283.675 269.999 -149.121 269.999 347.277 GPRESSURE: 48872500 -42.8893 205.934 -151.407 140.988 -283.737 308.791 -332.304 560.019 276.034 PRESSAVG: 48872500 12.7677 9.12311 -19.6611 9.12311 -47.7538 37.8024 -19.6611 37.8024 1.47488 GPRESSAVG: 48872500 13.6598 7.96562 -19.6731 9.35658 -47.8796 36.5094 -18.3057 39.0744 2.232 TIMING: 48872500 CPU: 94436.5, 0.00927976/step Wall: 94436.5, 0.00927977/step, 2.90637 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48872500 1909.1043 10366.3226 6897.5306 85.5082 -81490.7118 693.4266 0.0000 0.0000 24452.1430 -37086.6764 310.7410 -61538.8195 -36913.8491 309.4953 -41.8558 -16.8643 351192.0037 -11.1704 -10.6626 LDB: ============= START OF LOAD BALANCING ============== 94442.6 LDB: ============== END OF LOAD BALANCING =============== 94442.6 LDB: =============== DONE WITH MIGRATION ================ 94442.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94443 LDB: Largest compute 3083 load 0.041485 is 12.6% of average load 0.328383 LDB: Average compute 0.011223 is 3.4% of average load 0.328383 LDB: TIME 94443 LOAD: AVG 0.328383 MAX 0.354505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94443 LOAD: AVG 0.328383 MAX 0.354505 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94443 LOAD: AVG 0.328383 MAX 0.345464 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94443 LDB: =============== DONE WITH MIGRATION ================ 94443 Info: useSync: 1 useProxySync: 0 PRESSURE: 48873000 182.297 252.036 -157.883 252.036 309.779 30.4327 -157.883 30.4327 274.962 GPRESSURE: 48873000 175.424 123.218 -111.503 232.629 318.509 -74.4229 8.66084 4.86221 331.719 PRESSAVG: 48873000 5.89872 -25.1446 -32.2457 -25.1446 0.854995 70.4077 -32.2457 70.4077 -22.8656 GPRESSAVG: 48873000 6.42077 -26.0526 -31.3078 -25.7045 -0.922203 71.1165 -32.2034 69.0522 -22.5024 TIMING: 48873000 CPU: 94441.1, 0.00925338/step Wall: 94441.1, 0.00925338/step, 2.89682 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48873000 1959.3166 10391.2971 6943.4930 91.9569 -81492.0366 880.9904 0.0000 0.0000 24267.1079 -36957.8747 308.3896 -61224.9826 -36793.4773 310.6522 255.6794 275.2173 349397.5034 -5.3706 -5.6679 PRESSURE: 48873500 264.104 335.735 -97.4052 335.735 168.745 -92.7086 -97.4052 -92.7086 -0.155272 GPRESSURE: 48873500 372.913 192.285 -64.4371 532.956 108.404 -134.511 60.7506 -175.412 21.8967 PRESSAVG: 48873500 22.032 53.2239 -14.918 53.2239 4.86229 -11.4989 -14.918 -11.4989 21.1502 GPRESSAVG: 48873500 21.9287 51.4435 -14.3598 54.0394 6.59267 -12.2419 -15.4794 -10.9526 22.2163 TIMING: 48873500 CPU: 94445.7, 0.00918695/step Wall: 94445.7, 0.00918695/step, 2.87475 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48873500 1845.7025 10374.7154 6898.7694 94.8128 -81386.3205 695.0336 0.0000 0.0000 24415.9101 -37061.3768 310.2806 -61477.2869 -36877.8740 310.1452 144.2314 167.7377 349951.0954 16.0148 16.9125 PRESSURE: 48874000 -80.9828 -213.738 324.113 -213.738 -267.515 212.586 324.113 212.586 75.0003 GPRESSURE: 48874000 -82.9864 -299.652 216.664 -138.605 -148.676 193.434 189.845 300.409 62.0732 PRESSAVG: 48874000 41.3706 44.084 19.4227 44.084 -20.6962 31.1252 19.4227 31.1252 -4.98587 GPRESSAVG: 48874000 40.3182 44.3436 17.6124 44.6062 -21.6967 31.2832 20.5461 33.1757 -5.58525 TIMING: 48874000 CPU: 94450.3, 0.00921446/step Wall: 94450.3, 0.00921446/step, 2.88208 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48874000 1930.8364 10372.4395 6896.2276 86.7696 -81294.8412 539.5816 0.0000 0.0000 24439.8407 -37029.1460 310.5847 -61468.9866 -36851.1706 310.3865 -91.1659 -56.5298 350319.2640 5.2295 4.3454 PRESSURE: 48874500 -37.5272 -291.556 239.767 -291.556 -431.236 278.293 239.767 278.293 679.261 GPRESSURE: 48874500 -66.95 -233.047 272.116 -384.762 -230.272 355.101 25.9872 302.969 606.494 PRESSAVG: 48874500 33.8047 -28.0825 -42.7079 -28.0825 -30.3511 72.8475 -42.7079 72.8475 -40.1953 GPRESSAVG: 48874500 32.7533 -29.0721 -42.2539 -28.5908 -31.5287 72.407 -42.394 72.3401 -38.7193 TIMING: 48874500 CPU: 94454.9, 0.0093308/step Wall: 94454.9, 0.0093308/step, 2.91717 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48874500 1943.1266 10358.0736 6965.2364 104.3775 -81526.7286 806.1267 0.0000 0.0000 24378.8077 -36970.9800 309.8091 -61349.7877 -36796.2831 309.6808 70.1659 103.0908 350603.5328 -12.2472 -12.4982 LDB: ============= START OF LOAD BALANCING ============== 94457.4 LDB: ============== END OF LOAD BALANCING =============== 94457.4 LDB: =============== DONE WITH MIGRATION ================ 94457.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94457.8 LDB: Largest compute 238 load 0.043094 is 13.1% of average load 0.328463 LDB: Average compute 0.011225 is 3.4% of average load 0.328463 LDB: TIME 94457.8 LOAD: AVG 0.328463 MAX 0.357358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94457.8 LOAD: AVG 0.328463 MAX 0.357358 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94457.8 LOAD: AVG 0.328463 MAX 0.345781 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94457.8 LDB: =============== DONE WITH MIGRATION ================ 94457.8 Info: useSync: 1 useProxySync: 0 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 -269.273 -225.64 -192.257 -225.64 -321.574 -176.946 -192.257 -176.946 61.2366 GPRESSURE: 48875000 -95.1943 -203.816 -207.334 -185.322 -313.46 -310.174 -34.4982 -21.4222 4.00436 PRESSAVG: 48875000 17.9066 -32.7526 -50.7886 -32.7526 -25.6533 25.8484 -50.7886 25.8484 -19.3973 GPRESSAVG: 48875000 15.7707 -31.6922 -51.9216 -32.7454 -25.1916 24.8531 -50.1903 27.1171 -18.6799 TIMING: 48875000 CPU: 94459.6, 0.00940058/step Wall: 94459.6, 0.00940058/step, 2.93768 hours remaining, 3950.980469 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: 48875000 1908.8538 10580.6863 6932.9079 98.5269 -81185.7761 547.8050 0.0000 0.0000 24624.3921 -36492.6040 312.9300 -61116.9961 -36310.6556 311.5735 -176.5369 -134.8833 350277.0712 -9.0480 -9.3669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48875000 PRESSURE: 48875500 -499.167 -16.0397 182.038 -16.0397 -553.047 -152.724 182.038 -152.724 101.203 GPRESSURE: 48875500 -507.368 -43.4896 180.729 -8.28436 -312.825 -173.329 254.151 -87.3555 -20.9054 PRESSAVG: 48875500 -4.41595 -81.5102 -95.5405 -81.5102 -53.7981 63.7313 -95.5405 63.7313 -7.33738 GPRESSAVG: 48875500 -4.9493 -81.8184 -93.9544 -82.2944 -53.4996 62.612 -94.4994 67.1352 -7.73837 TIMING: 48875500 CPU: 94464.4, 0.00944033/step Wall: 94464.4, 0.00944033/step, 2.94879 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48875500 1841.0715 10437.3459 6867.5370 83.0025 -81335.4476 414.4545 0.0000 0.0000 24539.6365 -37152.3997 311.8529 -61692.0362 -36968.2001 311.2710 -317.0035 -280.3661 351458.7861 -21.8505 -22.0624 PRESSURE: 48876000 -63.5357 -355.87 19.5833 -355.87 -120.662 -362.512 19.5833 -362.512 104.323 GPRESSURE: 48876000 25.9745 -292.123 116.413 -102.569 -160.169 -125.264 50.2555 -341.716 147.574 PRESSAVG: 48876000 -23.2164 -15.7793 -3.26083 -15.7793 17.4854 -30.1225 -3.26083 -30.1225 -7.27872 GPRESSAVG: 48876000 -25.2012 -13.525 -2.71037 -15.4056 16.4823 -27.8082 -2.96345 -32.0506 -6.96692 TIMING: 48876000 CPU: 94469.1, 0.00940361/step Wall: 94469.1, 0.00940361/step, 2.93602 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48876000 1859.4731 10452.5092 6878.9312 93.4121 -81427.7711 751.6214 0.0000 0.0000 24349.0713 -37042.7529 309.4312 -61391.8242 -36862.7047 309.7518 -26.6251 4.4599 349666.6699 -4.3366 -5.2286 LDB: ============= START OF LOAD BALANCING ============== 94472.5 LDB: ============== END OF LOAD BALANCING =============== 94472.5 LDB: =============== DONE WITH MIGRATION ================ 94472.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94472.9 LDB: Largest compute 1084 load 0.043614 is 13.2% of average load 0.329214 LDB: Average compute 0.011228 is 3.4% of average load 0.329214 LDB: TIME 94472.9 LOAD: AVG 0.329214 MAX 0.367098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94472.9 LOAD: AVG 0.329214 MAX 0.367098 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94472.9 LOAD: AVG 0.329214 MAX 0.346318 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94472.9 LDB: =============== DONE WITH MIGRATION ================ 94472.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48876500 -224.772 -61.7628 38.4771 -61.7628 -329.564 18.9636 38.4771 18.9636 0.98863 GPRESSURE: 48876500 -149.261 24.1557 89.6889 -209.306 -384.128 -19.1842 10.4131 -137.951 17.4745 PRESSAVG: 48876500 -66.8955 -47.8471 -61.1923 -47.8471 42.0429 -21.5462 -61.1923 -21.5462 18.9305 GPRESSAVG: 48876500 -65.4112 -48.6037 -61.0645 -46.2455 41.7579 -21.789 -57.3514 -20.6914 19.4431 TIMING: 48876500 CPU: 94473.7, 0.0092548/step Wall: 94473.7, 0.0092548/step, 2.88827 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48876500 1937.1627 10245.8160 6921.3194 93.6456 -81257.3352 611.8853 0.0000 0.0000 24354.8912 -37092.6150 309.5051 -61447.5062 -36919.1650 310.0753 -184.4493 -171.9716 350340.2078 -1.9741 -1.4034 PRESSURE: 48877000 -525.997 2.88154 -329.368 2.88154 129.409 -182.471 -329.368 -182.471 601.888 GPRESSURE: 48877000 -421.09 -104.074 -324.701 -27.6234 90.7639 -177.08 -385.927 -150.28 578.305 PRESSAVG: 48877000 -17.6808 0.28525 -63.7982 0.28525 1.0443 -26.5212 -63.7982 -26.5212 23.2912 GPRESSAVG: 48877000 -18.1919 -1.63633 -64.8283 -0.718712 -0.269872 -25.4663 -66.3906 -27.7293 22.8436 TIMING: 48877000 CPU: 94478.3, 0.00921797/step Wall: 94478.3, 0.00921797/step, 2.8755 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48877000 1925.8357 10392.9767 6987.1172 104.9394 -81253.0079 634.1505 0.0000 0.0000 24634.8253 -36573.1631 313.0626 -61207.9884 -36384.9573 310.0889 68.4332 82.6596 350188.4032 2.2182 1.4606 PRESSURE: 48877500 -93.02 -190.254 104.308 -190.254 140.402 -116.931 104.308 -116.931 -676.492 GPRESSURE: 48877500 -47.7884 13.4257 40.9776 -137.774 131.592 -219.753 10.1103 -141.183 -637.972 PRESSAVG: 48877500 20.2763 -10.2702 -38.6691 -10.2702 -26.4599 -29.608 -38.6691 -29.608 30.3222 GPRESSAVG: 48877500 19.5461 -11.0596 -38.0085 -9.87676 -27.251 -29.5459 -37.1037 -32.7853 30.6802 TIMING: 48877500 CPU: 94482.9, 0.00925478/step Wall: 94482.9, 0.00925478/step, 2.88569 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48877500 1912.1875 10421.2835 6929.0253 84.6585 -81193.1688 488.6165 0.0000 0.0000 24598.3679 -36759.0295 312.5993 -61357.3975 -36579.0125 311.5995 -209.7033 -184.7226 349870.4529 8.0462 7.6584 LDB: ============= START OF LOAD BALANCING ============== 94487.2 LDB: ============== END OF LOAD BALANCING =============== 94487.2 LDB: =============== DONE WITH MIGRATION ================ 94487.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94487.6 LDB: Largest compute 1084 load 0.043236 is 13.1% of average load 0.329444 LDB: Average compute 0.011221 is 3.4% of average load 0.329444 LDB: TIME 94487.6 LOAD: AVG 0.329444 MAX 0.360443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94487.6 LOAD: AVG 0.329444 MAX 0.360443 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94487.6 LOAD: AVG 0.329444 MAX 0.346918 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94487.6 LDB: =============== DONE WITH MIGRATION ================ 94487.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48878000 -365.477 64.9498 -97.5648 64.9498 -795.746 87.5649 -97.5648 87.5649 688.824 GPRESSURE: 48878000 -360.755 280.4 -105.862 -51.4314 -615.398 173.718 -177.697 80.9225 609.685 PRESSAVG: 48878000 19.5756 33.5203 -47.6366 33.5203 0.534796 -10.3663 -47.6366 -10.3663 10.2352 GPRESSAVG: 48878000 19.4507 34.9986 -45.4644 33.7148 0.0869367 -10.0576 -48.7204 -10.1169 9.50711 TIMING: 48878000 CPU: 94487.6, 0.00928882/step Wall: 94487.6, 0.00928882/step, 2.89502 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48878000 1878.3117 10476.3461 6876.5191 102.8961 -81632.9309 750.8800 0.0000 0.0000 24436.2161 -37111.7618 310.5386 -61547.9779 -36927.1428 310.7871 -157.4665 -122.1560 350638.1277 10.1152 9.6816 PRESSURE: 48878500 -112.527 -71.7236 111.196 -71.7236 -258.617 118.786 111.196 118.786 791.915 GPRESSURE: 48878500 -164.98 -11.2644 -40.3873 87.9036 -153.669 122.095 353.002 51.9659 807.545 PRESSAVG: 48878500 43.1122 4.03289 29.6128 4.03289 -77.0643 -8.35267 29.6128 -8.35267 -18.457 GPRESSAVG: 48878500 44.377 4.69795 26.8524 4.71895 -79.1846 -9.96005 32.7002 -7.66561 -17.9321 TIMING: 48878500 CPU: 94492.2, 0.00921148/step Wall: 94492.2, 0.00921148/step, 2.86963 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48878500 1830.5659 10397.5611 6923.9379 104.2372 -81264.5801 650.2768 0.0000 0.0000 24517.8760 -36840.1251 311.5764 -61358.0011 -36652.9488 310.5787 140.2568 162.9653 349847.2208 -17.4697 -17.5799 PRESSURE: 48879000 481.608 -202.365 341.203 -202.365 -244.173 47.2411 341.203 47.2411 481.042 GPRESSURE: 48879000 406.507 -50.0863 351.247 -237.392 -38.739 -1.04505 250.681 86.8129 377.196 PRESSAVG: 48879000 109.41 -13.3989 69.532 -13.3989 -49.9972 -37.6832 69.532 -37.6832 8.48509 GPRESSAVG: 48879000 108.906 -16.05 70.7163 -14.1458 -50.2539 -33.845 68.0563 -36.8449 8.47143 TIMING: 48879000 CPU: 94496.8, 0.00922726/step Wall: 94496.8, 0.00922726/step, 2.87326 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48879000 1886.8705 10493.5434 6883.0711 92.1230 -81471.5787 863.0251 0.0000 0.0000 24372.0411 -36880.9045 309.7231 -61252.9455 -36698.6828 310.8959 239.4924 248.3212 349460.4303 22.6326 22.3745 LDB: ============= START OF LOAD BALANCING ============== 94502 LDB: ============== END OF LOAD BALANCING =============== 94502 LDB: =============== DONE WITH MIGRATION ================ 94502 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94502.4 LDB: Largest compute 3083 load 0.043559 is 13.2% of average load 0.329601 LDB: Average compute 0.011242 is 3.4% of average load 0.329601 LDB: TIME 94502.4 LOAD: AVG 0.329601 MAX 0.3632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94502.4 LOAD: AVG 0.329601 MAX 0.3632 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94502.4 LOAD: AVG 0.329601 MAX 0.347473 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94502.4 LDB: =============== DONE WITH MIGRATION ================ 94502.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48879500 -791.419 -143.549 196.792 -143.549 -79.7463 29.727 196.792 29.727 -462.644 GPRESSURE: 48879500 -779.775 -35.5122 18.5753 -41.0986 -80.2736 -41.6412 158.644 31.5345 -479.149 PRESSAVG: 48879500 47.929 5.96602 21.601 5.96602 -18.3045 31.599 21.601 31.599 -7.11322 GPRESSAVG: 48879500 48.9137 4.98198 23.7355 6.48923 -19.8344 29.9734 22.0143 34.3541 -8.63955 TIMING: 48879500 CPU: 94501.5, 0.00931001/step Wall: 94501.5, 0.00931001/step, 2.89774 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48879500 1939.3703 10431.4186 6922.7590 78.1322 -81173.4905 579.0959 0.0000 0.0000 24516.2322 -36706.4824 311.5555 -61222.7146 -36521.1947 310.9200 -444.6029 -446.3992 351162.1172 7.5038 6.8133 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 -438.7 434.172 -229.16 434.172 252.74 430.795 -229.16 430.795 -175.498 GPRESSURE: 48880000 -308.354 369.06 -149.425 427.009 295.748 280.718 -249.572 424.896 -280.609 PRESSAVG: 48880000 30.1713 -21.7791 -69.1846 -21.7791 -17.8071 -6.3955 -69.1846 -6.3955 -1.77793 GPRESSAVG: 48880000 28.9665 -20.3267 -68.3372 -22.9911 -15.5712 -7.23384 -68.3872 -5.27365 -3.40888 TIMING: 48880000 CPU: 94506.1, 0.00929547/step Wall: 94506.1, 0.00929547/step, 2.89192 hours remaining, 3950.980469 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: 48880000 1871.6593 10349.8719 6916.3304 88.6228 -81673.1467 805.6341 0.0000 0.0000 24536.7486 -37104.2797 311.8162 -61641.0283 -36929.0750 310.5950 -120.4860 -97.7385 350078.4641 3.5288 3.3288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48880000 PRESSURE: 48880500 -2.4242 -72.0417 -101.332 -72.0417 -427.677 -110.948 -101.332 -110.948 506.192 GPRESSURE: 48880500 -36.5187 -145.706 -93.7492 -134.128 -277.592 -209.013 -215.084 -157.439 482.64 PRESSAVG: 48880500 -16.8598 -37.4032 58.5981 -37.4032 29.8968 -43.7758 58.5981 -43.7758 14.7529 GPRESSAVG: 48880500 -15.1495 -38.9769 57.6936 -37.6276 31.9083 -40.3368 58.3459 -43.8767 13.7153 TIMING: 48880500 CPU: 94510.7, 0.0092028/step Wall: 94510.7, 0.0092028/step, 2.86181 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48880500 1897.9352 10408.1697 6923.0551 94.0385 -81623.3766 857.8784 0.0000 0.0000 24419.2315 -37023.0684 310.3228 -61442.2998 -36843.6727 310.0860 25.3636 56.1763 349352.7022 9.2633 10.1580 LDB: ============= START OF LOAD BALANCING ============== 94516.8 LDB: ============== END OF LOAD BALANCING =============== 94516.8 LDB: =============== DONE WITH MIGRATION ================ 94516.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94517.2 LDB: Largest compute 1084 load 0.041639 is 12.7% of average load 0.328258 LDB: Average compute 0.011233 is 3.4% of average load 0.328258 LDB: TIME 94517.2 LOAD: AVG 0.328258 MAX 0.352144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94517.2 LOAD: AVG 0.328258 MAX 0.352144 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94517.2 LOAD: AVG 0.328258 MAX 0.346045 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94517.2 LDB: =============== DONE WITH MIGRATION ================ 94517.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48881000 -375.31 -201.328 28.3054 -201.328 -33.8434 36.5081 28.3054 36.5081 -197.311 GPRESSURE: 48881000 -231.679 -267.02 13.796 -21.54 -162.599 42.1307 34.6503 41.5094 -118.645 PRESSAVG: 48881000 -2.81059 -45.9002 19.9362 -45.9002 -1.18676 -68.8623 19.9362 -68.8623 -2.25432 GPRESSAVG: 48881000 -4.10968 -44.3071 21.025 -46.4046 -0.414913 -68.8298 19.6403 -69.6949 -1.70209 TIMING: 48881000 CPU: 94515.3, 0.00921767/step Wall: 94515.3, 0.00921768/step, 2.86516 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48881000 1881.4246 10387.4101 6870.5620 86.2558 -81136.6171 461.6026 0.0000 0.0000 24547.0328 -36902.3292 311.9469 -61449.3619 -36729.9389 310.3197 -202.1547 -170.9744 350038.0398 -2.0839 -2.0756 PRESSURE: 48881500 44.5167 4.22497 356.407 4.22497 -522.633 89.9217 356.407 89.9217 -692.331 GPRESSURE: 48881500 120.091 63.7661 215.755 -115.464 -585.678 73.306 250.159 121.619 -613.828 PRESSAVG: 48881500 33.2588 18.8785 -36.2545 18.8785 -60.6406 -30.9487 -36.2545 -30.9487 10.7091 GPRESSAVG: 48881500 31.1143 19.3711 -37.6507 16.2225 -59.8328 -31.0606 -36.8116 -29.8469 11.2919 TIMING: 48881500 CPU: 94519.9, 0.00924515/step Wall: 94519.9, 0.00924515/step, 2.87242 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48881500 1918.8982 10386.2450 6929.7467 87.9004 -81068.8108 361.6138 0.0000 0.0000 24621.2477 -36763.1590 312.8900 -61384.4067 -36582.5843 310.3738 -390.1491 -359.8049 349029.8321 -5.5576 -5.8089 PRESSURE: 48882000 -127.171 55.5616 39.1059 55.5616 181.119 314.703 39.1059 314.703 85.2568 GPRESSURE: 48882000 -74.1561 103.308 -98.0508 61.235 278.276 213.539 28.0604 427.837 41.589 PRESSAVG: 48882000 -29.0961 -31.3447 -68.5046 -31.3447 14.0519 5.45302 -68.5046 5.45302 5.21827 GPRESSAVG: 48882000 -27.5353 -31.5112 -68.5169 -28.8836 16.1051 5.98879 -67.1685 4.73249 3.82262 TIMING: 48882000 CPU: 94524.6, 0.00932046/step Wall: 94524.6, 0.00932046/step, 2.89452 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48882000 1895.1702 10381.4444 6904.6017 80.2833 -81181.4703 583.2978 0.0000 0.0000 24410.1917 -36926.4812 310.2079 -61336.6729 -36745.6514 311.8362 46.4015 81.9032 350402.7820 -3.2753 -2.5359 PRESSURE: 48882500 -343.961 -145.871 -116.656 -145.871 -242.871 176.67 -116.656 176.67 -344.989 GPRESSURE: 48882500 -245.728 -296.667 -108.111 -114.071 -279.343 214.532 33.9822 217.132 -327.405 PRESSAVG: 48882500 -22.4523 -26.0291 13.9859 -26.0291 9.76901 68.9809 13.9859 68.9809 -1.97944 GPRESSAVG: 48882500 -22.6689 -26.9057 13.1197 -26.5523 10.0175 70.6098 16.1858 69.0299 -1.02709 TIMING: 48882500 CPU: 94529.2, 0.00926397/step Wall: 94529.2, 0.00926397/step, 2.87569 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48882500 1878.8132 10365.7432 6895.9575 107.2476 -81200.4136 567.7608 0.0000 0.0000 24487.5924 -36897.2990 311.1915 -61384.8914 -36717.7619 311.0288 -310.6068 -284.1585 351149.0937 -4.8876 -4.5595 LDB: ============= START OF LOAD BALANCING ============== 94531.7 LDB: ============== END OF LOAD BALANCING =============== 94531.7 LDB: =============== DONE WITH MIGRATION ================ 94531.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94532.1 LDB: Largest compute 1084 load 0.042282 is 12.9% of average load 0.328262 LDB: Average compute 0.011207 is 3.4% of average load 0.328262 LDB: TIME 94532.1 LOAD: AVG 0.328262 MAX 0.351513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94532.1 LOAD: AVG 0.328262 MAX 0.351513 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94532.1 LOAD: AVG 0.328262 MAX 0.34594 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94532.1 LDB: =============== DONE WITH MIGRATION ================ 94532.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48883000 76.4085 -511.579 450.62 -511.579 -251.317 132.04 450.62 132.04 151.027 GPRESSURE: 48883000 187.992 -469.111 384.5 -366.706 -189.166 197.931 462.948 137.844 78.712 PRESSAVG: 48883000 54.9692 -52.5083 -29.3603 -52.5083 -48.1949 68.0925 -29.3603 68.0925 -1.84574 GPRESSAVG: 48883000 54.8998 -50.7986 -30.3117 -51.2972 -49.2219 68.3472 -30.7138 67.6348 -1.77484 TIMING: 48883000 CPU: 94533.9, 0.00931558/step Wall: 94533.9, 0.00931558/step, 2.89042 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48883000 1874.2901 10457.4620 6932.9197 94.3489 -81476.4940 651.4447 0.0000 0.0000 24293.3985 -37172.6300 308.7237 -61466.0285 -36994.7702 310.4576 -7.9608 25.8460 349234.8570 1.6429 1.3010 PRESSURE: 48883500 -116.667 157.01 -114.519 157.01 -131.277 30.251 -114.519 30.251 -503.518 GPRESSURE: 48883500 -156.774 248.674 -102.332 180.318 -61.8181 27.2357 -7.06156 -65.2981 -501.54 PRESSAVG: 48883500 51.3113 -9.73853 8.57755 -9.73853 -12.0267 82.976 8.57755 82.976 -6.07833 GPRESSAVG: 48883500 51.7222 -8.95614 9.60026 -9.96155 -12.1914 81.7461 9.32671 84.013 -6.53038 TIMING: 48883500 CPU: 94538.5, 0.0092805/step Wall: 94538.5, 0.0092805/step, 2.87824 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48883500 2025.4116 10448.5587 6962.5144 88.6375 -81501.2273 575.3653 0.0000 0.0000 24513.1471 -36887.5927 311.5163 -61400.7398 -36705.0203 309.8815 -250.4874 -240.0441 349643.8838 11.0687 11.0001 PRESSURE: 48884000 -182.331 163.131 260.211 163.131 -74.7495 29.2693 260.211 29.2693 -748.312 GPRESSURE: 48884000 -63.4161 7.85025 191.546 142.967 -130.009 78.4613 87.0593 121.246 -747.333 PRESSAVG: 48884000 -36.9782 9.18868 58.571 9.18868 0.650347 22.3229 58.571 22.3229 21.5417 GPRESSAVG: 48884000 -36.1542 10.6185 56.1779 9.22621 -0.647619 22.5714 59.2372 20.2577 20.6359 TIMING: 48884000 CPU: 94543.2, 0.00927063/step Wall: 94543.2, 0.00927063/step, 2.87389 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48884000 1934.4884 10438.5402 6942.9564 86.0268 -81092.3154 329.7569 0.0000 0.0000 24351.6037 -37008.9430 309.4633 -61360.5468 -36840.6026 311.0864 -335.1309 -313.5859 349080.7097 -4.9287 -5.3887 LDB: ============= START OF LOAD BALANCING ============== 94546.6 LDB: ============== END OF LOAD BALANCING =============== 94546.6 LDB: =============== DONE WITH MIGRATION ================ 94546.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94546.9 LDB: Largest compute 392 load 0.042328 is 12.9% of average load 0.328828 LDB: Average compute 0.011235 is 3.4% of average load 0.328828 LDB: TIME 94546.9 LOAD: AVG 0.328828 MAX 0.351361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94546.9 LOAD: AVG 0.328828 MAX 0.351361 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94546.9 LOAD: AVG 0.328828 MAX 0.346498 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94546.9 LDB: =============== DONE WITH MIGRATION ================ 94546.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48884500 -153.995 -346.027 -437.594 -346.027 92.6281 -225.811 -437.594 -225.811 141.723 GPRESSURE: 48884500 52.849 -328.478 -508.079 -296.069 -29.0847 -155.863 -263.093 -118.358 98.2999 PRESSAVG: 48884500 9.61633 -30.9955 26.2846 -30.9955 6.86287 -37.7551 26.2846 -37.7551 50.0482 GPRESSAVG: 48884500 10.4636 -31.0942 28.6041 -32.9867 6.524 -37.522 25.7483 -39.893 50.1075 TIMING: 48884500 CPU: 94547.8, 0.00934085/step Wall: 94547.8, 0.00934085/step, 2.89436 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48884500 1892.4893 10456.1370 6868.4475 83.1502 -81474.7018 648.7947 0.0000 0.0000 24476.9402 -37048.7429 311.0561 -61525.6831 -36876.3721 310.2249 26.7855 40.6881 349515.7369 22.1758 22.3650 PRESSURE: 48885000 130.728 21.2395 -53.9493 21.2395 -241.989 -73.0167 -53.9493 -73.0167 200.593 GPRESSURE: 48885000 161.043 57.96 46.3267 54.568 -138.362 67.598 -125.841 2.16124 114.315 PRESSAVG: 48885000 49.3368 70.3068 -0.654584 70.3068 -59.7488 5.50941 -0.654584 5.50941 13.8783 GPRESSAVG: 48885000 50.5348 72.0633 0.144425 68.8458 -59.3154 2.71563 -1.30298 3.96938 16.2181 TIMING: 48885000 CPU: 94552.5, 0.00931368/step Wall: 94552.5, 0.00931368/step, 2.88465 hours remaining, 3950.980469 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: 48885000 1902.7508 10316.7669 6911.7070 93.0184 -81771.9848 828.3942 0.0000 0.0000 24210.4898 -37508.8577 307.6701 -61719.3476 -37331.7594 309.4054 29.7773 45.6654 349144.1417 1.1554 2.4792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48885000 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: 48885500 -300.938 28.3283 492.23 28.3283 -129.963 184.377 492.23 184.377 -234.493 GPRESSURE: 48885500 -196.73 208.835 351.422 -20.8092 -51.5007 187.986 329.283 168.734 -290.123 PRESSAVG: 48885500 34.5198 21.7129 35.0918 21.7129 -11.161 51.0708 35.0918 51.0708 -1.35786 GPRESSAVG: 48885500 32.4584 21.8155 35.3263 21.4964 -9.19785 50.6136 36.7394 51.1648 -2.38584 TIMING: 48885500 CPU: 94557.1, 0.00930767/step Wall: 94557.1, 0.00930767/step, 2.8815 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48885500 1883.3506 10482.2264 6922.3831 97.2987 -81345.7840 483.4572 0.0000 0.0000 24474.4150 -37002.6529 311.0241 -61477.0679 -36833.2932 309.4640 -221.7977 -179.4513 350636.7063 7.3336 6.9582 LDB: ============= START OF LOAD BALANCING ============== 94561.5 LDB: ============== END OF LOAD BALANCING =============== 94561.5 LDB: =============== DONE WITH MIGRATION ================ 94561.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94561.8 LDB: Largest compute 3084 load 0.044722 is 13.6% of average load 0.328379 LDB: Average compute 0.011191 is 3.4% of average load 0.328379 LDB: TIME 94561.8 LOAD: AVG 0.328379 MAX 0.358693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94561.8 LOAD: AVG 0.328379 MAX 0.358693 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94561.8 LOAD: AVG 0.328379 MAX 0.345029 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94561.8 LDB: =============== DONE WITH MIGRATION ================ 94561.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48886000 -135.624 -57.44 216.851 -57.44 144.965 97.6448 216.851 97.6448 -235.812 GPRESSURE: 48886000 20.3891 -4.90502 -64.5062 -42.1451 -43.2425 -37.4414 134.203 217.401 -156.565 PRESSAVG: 48886000 0.206092 -27.9347 44.5438 -27.9347 -15.9144 -9.81252 44.5438 -9.81252 -16.2433 GPRESSAVG: 48886000 -0.629559 -32.0363 45.25 -26.9121 -16.7846 -10.3075 40.9749 -10.5567 -14.9084 TIMING: 48886000 CPU: 94561.8, 0.00928085/step Wall: 94561.8, 0.00928085/step, 2.87191 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48886000 1908.7038 10362.7909 6854.3979 89.4451 -81542.7594 534.1114 0.0000 0.0000 24407.4507 -37385.8597 310.1731 -61793.3104 -37199.4315 309.6953 -75.4903 -59.8061 349895.5048 -10.6505 -10.7742 PRESSURE: 48886500 -522.461 169.947 236.837 169.947 -73.895 553.059 236.837 553.059 -257.548 GPRESSURE: 48886500 -494.959 -3.01708 197.96 388.119 8.06448 396.563 229.66 593.771 -255.582 PRESSAVG: 48886500 -109.693 15.941 -29.7288 15.941 12.3604 -62.8225 -29.7288 -62.8225 -26.0527 GPRESSAVG: 48886500 -109.791 17.0609 -33.1566 16.6248 11.1108 -62.2801 -29.1018 -64.446 -26.2922 TIMING: 48886500 CPU: 94566.4, 0.00928104/step Wall: 94566.4, 0.00928104/step, 2.87068 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48886500 1927.8947 10454.0431 6893.1086 93.6908 -81620.4392 493.6923 0.0000 0.0000 24183.8584 -37574.1514 307.3316 -61758.0097 -37395.6258 307.8025 -284.6348 -247.4923 349176.4953 -41.1283 -41.6574 PRESSURE: 48887000 -223.183 -22.8651 91.2498 -22.8651 332.056 47.7576 91.2498 47.7576 -318.015 GPRESSURE: 48887000 -227.093 144.56 40.3856 85.422 347.839 0.492174 73.8582 83.5263 -295.768 PRESSAVG: 48887000 49.1091 22.5858 -33.7443 22.5858 -17.4544 -26.2307 -33.7443 -26.2307 9.74949 GPRESSAVG: 48887000 47.5975 22.4587 -35.0307 24.3597 -16.0318 -26.6299 -33.6514 -22.4481 8.64056 TIMING: 48887000 CPU: 94571, 0.0092203/step Wall: 94571, 0.0092203/step, 2.85061 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48887000 1937.3102 10404.7400 6937.6147 86.9605 -81549.7103 598.6168 0.0000 0.0000 24347.3764 -37237.0917 309.4096 -61584.4681 -37059.3873 307.7240 -69.7138 -58.3404 350140.8063 13.8014 13.4021 LDB: ============= START OF LOAD BALANCING ============== 94576.3 LDB: ============== END OF LOAD BALANCING =============== 94576.3 LDB: =============== DONE WITH MIGRATION ================ 94576.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94576.6 LDB: Largest compute 3083 load 0.041188 is 12.5% of average load 0.330300 LDB: Average compute 0.011256 is 3.4% of average load 0.330300 LDB: TIME 94576.6 LOAD: AVG 0.3303 MAX 0.358629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94576.6 LOAD: AVG 0.3303 MAX 0.358629 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94576.6 LOAD: AVG 0.3303 MAX 0.3482 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94576.6 LDB: =============== DONE WITH MIGRATION ================ 94576.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48887500 118.398 109.401 236.244 109.401 287.871 15.0344 236.244 15.0344 103.304 GPRESSURE: 48887500 349.122 242.723 218.027 -28.2674 289.176 -16.0284 144.364 -190.87 -22.1255 PRESSAVG: 48887500 3.36897 -54.5396 -26.0279 -54.5396 -1.24649 -7.29071 -26.0279 -7.29071 4.11212 GPRESSAVG: 48887500 2.6123 -52.7556 -26.9647 -55.5032 -3.03038 -5.72173 -26.3896 -7.26272 5.24701 TIMING: 48887500 CPU: 94575.7, 0.00926505/step Wall: 94575.7, 0.00926505/step, 2.86316 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48887500 1878.6442 10325.7979 6949.7894 88.6390 -81629.2863 680.5733 0.0000 0.0000 24123.9376 -37581.9048 306.5701 -61705.8424 -37405.7364 307.6337 169.8577 205.3911 349624.8432 2.0782 1.6096 PRESSURE: 48888000 190.689 121.833 309.654 121.833 218.279 301.226 309.654 301.226 -239.113 GPRESSURE: 48888000 46.6967 209.88 352.163 105.433 236.424 300.037 228.129 365.077 -112.631 PRESSAVG: 48888000 21.8033 53.5224 -3.16541 53.5224 50.5352 44.9087 -3.16541 44.9087 -9.24782 GPRESSAVG: 48888000 22.7678 53.5303 -2.24917 51.2467 49.8567 46.1422 -3.74171 43.679 -10.0397 TIMING: 48888000 CPU: 94580.3, 0.00926279/step Wall: 94580.3, 0.00926279/step, 2.86117 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48888000 1872.8321 10318.1038 6913.6213 93.5336 -81539.8608 657.1031 0.0000 0.0000 24223.8801 -37460.7868 307.8402 -61684.6669 -37289.5587 307.6345 56.6184 56.8298 350507.4951 21.0302 20.8616 PRESSURE: 48888500 -448.593 23.592 -150.337 23.592 -403.141 -24.2924 -150.337 -24.2924 490.298 GPRESSURE: 48888500 -480.465 -49.4496 -217.746 157.908 -243.196 63.2085 -45.958 -101.291 434.68 PRESSAVG: 48888500 14.3108 15.06 45.3016 15.06 -20.9709 2.71823 45.3016 2.71823 -21.1796 GPRESSAVG: 48888500 15.652 14.374 43.8946 15.7443 -19.3636 2.65585 45.1691 2.25666 -20.7848 TIMING: 48888500 CPU: 94585, 0.00931976/step Wall: 94585, 0.00931976/step, 2.87748 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48888500 1882.2860 10432.8308 6918.3943 87.8453 -81405.5451 531.6062 0.0000 0.0000 24416.8689 -37135.7137 310.2927 -61552.5826 -36956.6806 308.9638 -120.4786 -96.3268 349578.0405 -9.2799 -8.1654 LDB: ============= START OF LOAD BALANCING ============== 94591.1 LDB: ============== END OF LOAD BALANCING =============== 94591.1 LDB: =============== DONE WITH MIGRATION ================ 94591.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94591.5 LDB: Largest compute 3083 load 0.044867 is 13.6% of average load 0.330029 LDB: Average compute 0.011264 is 3.4% of average load 0.330029 LDB: TIME 94591.5 LOAD: AVG 0.330029 MAX 0.35442 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94591.5 LOAD: AVG 0.330029 MAX 0.35442 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94591.5 LOAD: AVG 0.330029 MAX 0.347587 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94591.5 LDB: =============== DONE WITH MIGRATION ================ 94591.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48889000 155.943 93.1832 -52.1282 93.1832 -95.0334 3.78263 -52.1282 3.78263 -315.606 GPRESSURE: 48889000 216.589 125.018 -210.206 65.7003 -33.7014 -39.475 -22.5335 1.48034 -369.876 PRESSAVG: 48889000 30.5393 13.6273 -49.7908 13.6273 -17.5648 28.7799 -49.7908 28.7799 -19.0401 GPRESSAVG: 48889000 29.5932 14.539 -50.98 14.5737 -18.8661 28.5586 -50.3797 28.8081 -17.5056 TIMING: 48889000 CPU: 94589.6, 0.00930856/step Wall: 94589.6, 0.00930856/step, 2.87273 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48889000 1911.7225 10281.2861 6900.5113 87.6981 -81439.6314 571.0270 0.0000 0.0000 24336.9615 -37350.4250 309.2773 -61687.3864 -37168.4496 309.8425 -84.8986 -62.3295 349970.5399 -2.0218 -2.2595 PRESSURE: 48889500 155.414 186.085 293.479 186.085 92.9375 121.713 293.479 121.713 351.257 GPRESSURE: 48889500 305.766 196.41 309.191 299.048 103.05 51.7833 523.598 160.258 230.243 PRESSAVG: 48889500 -56.8413 40.7335 -15.2156 40.7335 23.4313 -46.6527 -15.2156 -46.6527 17.1639 GPRESSAVG: 48889500 -54.8881 40.7872 -16.1299 40.5896 22.5423 -46.5789 -13.3765 -44.6086 15.3034 TIMING: 48889500 CPU: 94594.2, 0.00919992/step Wall: 94594.2, 0.00919992/step, 2.83792 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48889500 1924.5414 10408.8432 6914.3818 83.5672 -81564.9360 786.9136 0.0000 0.0000 24409.3007 -37037.3880 310.1966 -61446.6887 -36843.0054 310.2130 199.8694 213.0196 349515.6583 -5.4154 -5.6808 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 364.829 118.094 294.089 118.094 664.458 90.082 294.089 90.082 347.408 GPRESSURE: 48890000 347.523 -37.8735 362.564 63.2682 729.635 168.654 194.839 177.777 346.194 PRESSAVG: 48890000 -62.5561 28.7686 -23.9661 28.7686 100.666 -35.3431 -23.9661 -35.3431 -10.9061 GPRESSAVG: 48890000 -61.9111 30.4815 -23.8084 28.5678 101.159 -37.0313 -23.8408 -34.3455 -10.2968 TIMING: 48890000 CPU: 94598.8, 0.0092346/step Wall: 94598.8, 0.0092346/step, 2.84734 hours remaining, 3950.980469 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: 48890000 1875.9970 10393.8134 6902.3889 91.2668 -81553.0746 879.4548 0.0000 0.0000 24548.3141 -36861.8396 311.9632 -61410.1537 -36680.1592 311.2949 458.8982 474.4507 349262.9384 9.0679 9.6503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48890000 PRESSURE: 48890500 -729.399 -137.145 146.548 -137.145 -209.208 158.691 146.548 158.691 -824.889 GPRESSURE: 48890500 -523.958 -9.79503 76.9005 -116.811 -168.455 58.0829 304.521 238.119 -975.489 PRESSAVG: 48890500 -57.3566 13.879 -49.0849 13.879 51.6969 -16.7453 -49.0849 -16.7453 -16.5386 GPRESSAVG: 48890500 -56.0061 12.6596 -48.7472 13.7862 49.88 -15.9085 -50.8529 -17.9266 -18.3621 TIMING: 48890500 CPU: 94603.4, 0.00917339/step Wall: 94603.4, 0.00917339/step, 2.82719 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48890500 1942.1466 10373.5663 6899.2514 89.1342 -81100.9881 487.9731 0.0000 0.0000 24498.1093 -36810.8071 311.3252 -61308.9164 -36635.3107 311.5560 -587.8323 -555.9672 351418.1935 -7.3994 -8.1627 LDB: ============= START OF LOAD BALANCING ============== 94605.9 LDB: ============== END OF LOAD BALANCING =============== 94605.9 LDB: =============== DONE WITH MIGRATION ================ 94605.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94606.2 LDB: Largest compute 3083 load 0.046779 is 14.2% of average load 0.329325 LDB: Average compute 0.011210 is 3.4% of average load 0.329325 LDB: TIME 94606.2 LOAD: AVG 0.329325 MAX 0.360531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94606.2 LOAD: AVG 0.329325 MAX 0.360531 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94606.2 LOAD: AVG 0.329325 MAX 0.347169 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94606.2 LDB: =============== DONE WITH MIGRATION ================ 94606.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48891000 -834.522 -191.55 185.033 -191.55 -411.414 -164.39 185.033 -164.39 -553.581 GPRESSURE: 48891000 -784.159 -196.565 228.189 -218.506 -321.571 -124.078 211.225 -155.965 -652.478 PRESSAVG: 48891000 -45.4503 -30.8666 22.6537 -30.8666 47.1064 -36.2231 22.6537 -36.2231 -13.108 GPRESSAVG: 48891000 -45.6391 -29.2384 22.7827 -29.3208 46.298 -37.8315 22.8163 -36.2097 -11.5678 TIMING: 48891000 CPU: 94608, 0.0092688/step Wall: 94608, 0.0092688/step, 2.8553 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48891000 1973.8515 10490.7917 6906.2904 76.2574 -81184.4915 446.8018 0.0000 0.0000 24418.6277 -36871.8710 310.3151 -61290.4987 -36693.3686 310.7849 -599.8390 -586.0694 350527.0499 -3.8173 -3.6363 PRESSURE: 48891500 919.001 -79.8218 273.088 -79.8218 369.005 -206.865 273.088 -206.865 -597.51 GPRESSURE: 48891500 798.555 -175.146 392.472 10.9874 439.465 -241.274 248.93 -142.844 -460.59 PRESSAVG: 48891500 -16.3753 -10.374 8.2246 -10.374 77.0002 5.82936 8.2246 5.82936 9.22951 GPRESSAVG: 48891500 -16.2861 -9.36062 10.862 -10.8821 76.8332 7.64397 7.03373 4.63403 9.87925 TIMING: 48891500 CPU: 94612.7, 0.00923669/step Wall: 94612.7, 0.00923669/step, 2.84413 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48891500 1928.4708 10493.5461 6925.7162 100.2546 -81564.4130 679.2060 0.0000 0.0000 24579.8186 -36857.4007 312.3635 -61437.2193 -36680.7640 311.2765 230.1653 259.1436 349722.4246 23.2848 23.4754 PRESSURE: 48892000 -277.19 -114.793 -219.159 -114.793 122.636 -174.873 -219.159 -174.873 -132.044 GPRESSURE: 48892000 -258.305 -116.766 -356.282 -144.022 52.8461 -212.241 -243.893 -340.164 -86.4795 PRESSAVG: 48892000 15.7213 -24.1385 46.9242 -24.1385 -19.3083 -39.0544 46.9242 -39.0544 18.4527 GPRESSAVG: 48892000 14.314 -26.1799 46.3898 -22.9349 -18.9412 -40.3285 49.1105 -38.7173 19.3895 TIMING: 48892000 CPU: 94617.3, 0.00933969/step Wall: 94617.3, 0.00933969/step, 2.87455 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48892000 1920.7035 10379.2439 6936.9087 96.1888 -81279.7258 548.1049 0.0000 0.0000 24150.4575 -37248.1184 306.9072 -61398.5759 -37066.7535 310.1827 -95.5325 -97.3129 350280.4247 4.9552 4.9208 LDB: ============= START OF LOAD BALANCING ============== 94620.7 LDB: ============== END OF LOAD BALANCING =============== 94620.7 LDB: =============== DONE WITH MIGRATION ================ 94620.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94621.1 LDB: Largest compute 3083 load 0.047273 is 14.4% of average load 0.328999 LDB: Average compute 0.011258 is 3.4% of average load 0.328999 LDB: TIME 94621.1 LOAD: AVG 0.328999 MAX 0.361224 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94621.1 LOAD: AVG 0.328999 MAX 0.361224 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94621.1 LOAD: AVG 0.328999 MAX 0.34684 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94621.1 LDB: =============== DONE WITH MIGRATION ================ 94621.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48892500 -127.574 -294.535 5.05429 -294.535 -55.7745 -8.14365 5.05429 -8.14365 284.187 GPRESSURE: 48892500 -110.318 -88.13 -20.4401 -164.766 36.3673 -21.6085 8.44021 44.9297 196.38 PRESSAVG: 48892500 32.9866 8.05176 0.358166 8.05176 -38.0752 -47.8202 0.358166 -47.8202 11.449 GPRESSAVG: 48892500 30.3775 8.18784 -1.63286 7.09169 -36.2931 -47.9612 2.75835 -46.574 13.2292 TIMING: 48892500 CPU: 94622, 0.00929722/step Wall: 94622, 0.00929722/step, 2.86019 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48892500 1890.5220 10531.3182 6929.1596 87.3717 -81916.5587 791.7739 0.0000 0.0000 24303.4287 -37382.9846 308.8511 -61686.4133 -37208.2976 309.4243 33.6127 40.8096 349267.7061 2.1201 2.4379 PRESSURE: 48893000 -335.031 40.3171 79.5746 40.3171 -216.951 -15.6493 79.5746 -15.6493 96.9469 GPRESSURE: 48893000 -257.829 -77.1832 77.0663 220.842 -174.407 52.9542 46.0489 -83.6846 45.483 PRESSAVG: 48893000 48.5853 -5.53476 -20.8526 -5.53476 39.7593 23.619 -20.8526 23.619 -12.8799 GPRESSAVG: 48893000 49.4392 -4.89632 -20.1786 -3.07919 38.8631 23.7814 -22.6166 21.4389 -13.1801 TIMING: 48893000 CPU: 94626.6, 0.00926202/step Wall: 94626.6, 0.00926202/step, 2.84807 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48893000 1890.9482 10438.1889 6879.2446 91.0437 -81353.1422 609.2119 0.0000 0.0000 24333.7771 -37110.7278 309.2368 -61444.5049 -36932.5641 309.8607 -151.6786 -128.9177 351007.4726 25.1549 25.0407 PRESSURE: 48893500 -246.118 -147.733 49.5203 -147.733 -601.827 324.804 49.5203 324.804 -696.648 GPRESSURE: 48893500 -345.703 -85.8166 137.504 -104.557 -491.704 260.293 -120.08 151.062 -668.425 PRESSAVG: 48893500 -56.5492 -25.131 -9.61989 -25.131 32.1008 -7.93405 -9.61989 -7.93405 -4.02371 GPRESSAVG: 48893500 -54.9632 -23.9615 -9.74914 -26.2625 32.2994 -8.83105 -10.125 -5.97627 -4.86 TIMING: 48893500 CPU: 94631.2, 0.00921063/step Wall: 94631.2, 0.00921063/step, 2.83099 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48893500 1910.4427 10348.7091 6940.0273 94.6077 -81450.7533 595.6160 0.0000 0.0000 24410.3803 -37150.9703 310.2103 -61561.3506 -36972.3777 309.7700 -514.8641 -501.9439 351757.3180 -9.4907 -9.1746 LDB: ============= START OF LOAD BALANCING ============== 94635.5 LDB: ============== END OF LOAD BALANCING =============== 94635.5 LDB: =============== DONE WITH MIGRATION ================ 94635.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94635.9 LDB: Largest compute 3083 load 0.043671 is 13.3% of average load 0.328221 LDB: Average compute 0.011191 is 3.4% of average load 0.328221 LDB: TIME 94635.9 LOAD: AVG 0.328221 MAX 0.35239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94635.9 LOAD: AVG 0.328221 MAX 0.35239 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94635.9 LOAD: AVG 0.328221 MAX 0.345788 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94635.9 LDB: =============== DONE WITH MIGRATION ================ 94635.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48894000 433.17 -210.828 -176.896 -210.828 -60.953 -569.541 -176.896 -569.541 -77.0867 GPRESSURE: 48894000 306.067 -188.937 -157.087 -149.043 -68.1803 -431.691 -155.34 -630.58 171.819 PRESSAVG: 48894000 -25.7574 30.3677 -19.814 30.3677 42.1259 -42.1111 -19.814 -42.1111 16.6927 GPRESSAVG: 48894000 -27.8059 29.0116 -18.9485 29.055 42.0244 -40.7868 -18.4212 -46.0535 16.9924 TIMING: 48894000 CPU: 94635.8, 0.00921763/step Wall: 94635.8, 0.00921763/step, 2.83186 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48894000 1890.3269 10457.9735 6937.3946 83.0977 -81603.1261 794.4750 0.0000 0.0000 24553.3462 -36886.5122 312.0271 -61439.8583 -36707.0130 310.0638 98.3769 136.5684 349605.1476 11.0204 10.4036 PRESSURE: 48894500 -182.234 271.388 -35.4723 271.388 -202.134 184.026 -35.4723 184.026 -468.098 GPRESSURE: 48894500 -103.01 298.237 20.7531 280.821 -216.98 362.135 90.0294 216.913 -516.548 PRESSAVG: 48894500 -29.4226 -70.0525 30.151 -70.0525 22.3268 44.0249 30.151 44.0249 -6.4684 GPRESSAVG: 48894500 -27.763 -71.7384 32.4215 -69.3652 21.4526 43.0996 28.8552 43.4735 -6.13441 TIMING: 48894500 CPU: 94640.4, 0.00917509/step Wall: 94640.4, 0.00917509/step, 2.81752 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48894500 1924.1557 10307.6479 6884.1753 97.7838 -81283.1899 488.8399 0.0000 0.0000 24584.0646 -36996.5226 312.4175 -61580.5873 -36821.7002 310.2107 -284.1556 -278.8458 349955.6532 -4.5214 -4.1483 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 -25.7223 18.2154 -196.117 18.2154 -211.003 26.4794 -196.117 26.4794 -63.9001 GPRESSURE: 48895000 -9.39005 -169.778 -224.957 -9.64867 -186.696 39.3734 -161.822 -14.1312 -23.0148 PRESSAVG: 48895000 -28.0749 8.65228 -17.6319 8.65228 -9.02773 64.487 -17.6319 64.487 2.46515 GPRESSAVG: 48895000 -27.7206 8.64248 -18.3828 5.83096 -7.42185 64.7554 -17.6259 64.685 1.44275 TIMING: 48895000 CPU: 94645, 0.00923357/step Wall: 94645, 0.00923357/step, 2.83419 hours remaining, 3950.980469 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: 48895000 1842.0299 10457.8303 6919.4752 95.0115 -81593.8225 577.4779 0.0000 0.0000 24360.6401 -37341.3577 309.5782 -61701.9977 -37161.2385 309.0892 -100.2085 -73.0337 350071.2248 -11.5458 -11.2332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48895000 LDB: ============= START OF LOAD BALANCING ============== 94650.3 LDB: ============== END OF LOAD BALANCING =============== 94650.3 LDB: =============== DONE WITH MIGRATION ================ 94650.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94650.6 LDB: Largest compute 454 load 0.043980 is 13.4% of average load 0.328801 LDB: Average compute 0.011249 is 3.4% of average load 0.328801 LDB: TIME 94650.6 LOAD: AVG 0.328801 MAX 0.351219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94650.6 LOAD: AVG 0.328801 MAX 0.351219 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94650.6 LOAD: AVG 0.328801 MAX 0.346533 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94650.6 LDB: =============== DONE WITH MIGRATION ================ 94650.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48895500 63.0971 -57.6471 -293.112 -57.6471 -510.328 -192.996 -293.112 -192.996 -601.874 GPRESSURE: 48895500 17.5082 -54.5461 -338.771 -27.7375 -440.442 -363.451 -237.742 -212.791 -583.157 PRESSAVG: 48895500 34.8337 -2.10604 36.7818 -2.10604 -38.3883 23.0073 36.7818 23.0073 11.8605 GPRESSAVG: 48895500 33.7683 -3.43169 36.246 -2.59803 -37.9404 21.2676 38.7625 22.284 11.5578 TIMING: 48895500 CPU: 94649.7, 0.00924895/step Wall: 94649.7, 0.00924895/step, 2.83763 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48895500 1882.3640 10367.5832 6899.8417 89.3667 -81685.3863 714.9735 0.0000 0.0000 24441.4353 -37289.8218 310.6049 -61731.2571 -37105.2277 309.0709 -349.7018 -335.3637 350551.8315 2.7686 2.4619 PRESSURE: 48896000 -276.988 173.971 -261.556 173.971 -602.477 -292.185 -261.556 -292.185 44.2478 GPRESSURE: 48896000 -251.693 100.492 -356.787 115.817 -586.912 -362.39 -121.773 -156.715 34.5689 PRESSAVG: 48896000 32.1214 45.4026 28.7986 45.4026 14.5881 -101.327 28.7986 -101.327 -10.9624 GPRESSAVG: 48896000 32.3456 46.564 30.4443 46.1796 14.7285 -101.201 28.8271 -99.7371 -10.9395 TIMING: 48896000 CPU: 94654.3, 0.00922097/step Wall: 94654.3, 0.00922097/step, 2.82776 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48896000 1876.9800 10485.0892 6929.3739 96.7757 -81439.8635 506.3307 0.0000 0.0000 24332.7181 -37212.5958 309.2233 -61545.3139 -37021.9312 310.4911 -278.4057 -268.0122 350963.0508 11.9157 12.0449 PRESSURE: 48896500 -121.268 196.719 -323.275 196.719 -363.854 -561.611 -323.275 -561.611 -931.206 GPRESSURE: 48896500 -156.465 130.753 -135.413 56.9056 -274.145 -515.502 -351.076 -352.951 -899.607 PRESSAVG: 48896500 -16.2067 43.4044 -5.18096 43.4044 -27.6218 -53.5365 -5.18096 -53.5365 -13.3981 GPRESSAVG: 48896500 -16.9954 44.7099 -5.26054 44.819 -29.0158 -53.2 -6.77893 -55.9079 -13.1982 TIMING: 48896500 CPU: 94658.9, 0.00919495/step Wall: 94658.9, 0.00919495/step, 2.81851 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48896500 1893.9770 10532.7973 6909.5958 72.0776 -81743.7905 752.6852 0.0000 0.0000 24337.2432 -37245.4145 309.2809 -61582.6577 -37069.6264 310.0776 -472.1092 -443.4059 352038.4910 -19.0755 -19.7365 LDB: ============= START OF LOAD BALANCING ============== 94665 LDB: ============== END OF LOAD BALANCING =============== 94665 LDB: =============== DONE WITH MIGRATION ================ 94665 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94665.4 LDB: Largest compute 798 load 0.045418 is 13.8% of average load 0.328853 LDB: Average compute 0.011209 is 3.4% of average load 0.328853 LDB: TIME 94665.4 LOAD: AVG 0.328853 MAX 0.359653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94665.4 LOAD: AVG 0.328853 MAX 0.359653 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94665.4 LOAD: AVG 0.328853 MAX 0.346716 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94665.4 LDB: =============== DONE WITH MIGRATION ================ 94665.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48897000 354.764 -248.3 -155.06 -248.3 -355.764 376.039 -155.06 376.039 -168.196 GPRESSURE: 48897000 358.722 -275.567 -243.224 -96.7086 -333.046 391.59 -325.236 392.17 -150.211 PRESSAVG: 48897000 5.60079 24.5199 -13.5299 24.5199 13.5178 -36.8132 -13.5299 -36.8132 -1.86259 GPRESSAVG: 48897000 5.7352 24.181 -14.2083 23.6748 12.5813 -38.2311 -12.5828 -37.9703 -2.54976 TIMING: 48897000 CPU: 94663.5, 0.00932917/step Wall: 94663.5, 0.00932917/step, 2.85835 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48897000 1914.2836 10446.4768 6849.1030 85.8125 -81460.8113 715.0865 0.0000 0.0000 24318.5188 -37131.5303 309.0429 -61450.0491 -36961.1327 309.5978 -56.3987 -41.5118 351044.3583 5.7520 5.2556 PRESSURE: 48897500 384.613 273.657 -179.058 273.657 423.27 251.569 -179.058 251.569 47.4439 GPRESSURE: 48897500 206.979 335.165 -272.203 294.83 532.524 277.797 -155.553 18.5524 200.249 PRESSAVG: 48897500 -46.2601 49.322 21.6992 49.322 -12.26 -40.4856 21.6992 -40.4856 -12.4585 GPRESSAVG: 48897500 -47.1018 50.9643 21.3034 50.6142 -13.1656 -40.6624 21.4517 -40.351 -10.7016 TIMING: 48897500 CPU: 94668.2, 0.00924887/step Wall: 94668.2, 0.00924887/step, 2.83247 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48897500 1894.7823 10336.5635 6860.0631 87.3404 -81451.3367 665.9413 0.0000 0.0000 24309.7252 -37296.9210 308.9312 -61606.6462 -37128.8124 309.8540 285.1088 313.2507 349690.2231 -23.6595 -23.6564 PRESSURE: 48898000 -207.869 118.956 200.088 118.956 -354.108 97.2745 200.088 97.2745 460.121 GPRESSURE: 48898000 -200.889 106.281 108.594 -20.1376 -272.083 172.142 160.62 296.604 424.391 PRESSAVG: 48898000 0.0157974 10.6954 -9.15167 10.6954 12.0637 26.5571 -9.15167 26.5571 24.271 GPRESSAVG: 48898000 0.366008 9.72766 -10.4352 10.4899 13.368 25.896 -9.92997 28.3286 24.0099 TIMING: 48898000 CPU: 94672.8, 0.009249/step Wall: 94672.8, 0.009249/step, 2.83122 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48898000 1886.5531 10252.3668 6905.2919 93.8276 -81215.0654 659.0824 0.0000 0.0000 24631.9004 -36786.0433 313.0254 -61417.9437 -36597.2259 310.3184 -33.9518 -16.1936 350357.4113 12.1168 12.5813 PRESSURE: 48898500 -360.106 -103.225 35.8826 -103.225 169.063 -160.555 35.8826 -160.555 111.855 GPRESSURE: 48898500 -261.74 -165.491 178.586 -3.51766 138.759 -208.153 132.7 -328.104 78.61 PRESSAVG: 48898500 6.56054 -5.88091 76.7112 -5.88091 57.8168 53.0427 76.7112 53.0427 17.3666 GPRESSAVG: 48898500 7.05376 -4.65052 76.9604 -6.5837 56.5921 52.6064 78.0028 53.7393 16.8659 TIMING: 48898500 CPU: 94677.4, 0.00921398/step Wall: 94677.4, 0.00921398/step, 2.81922 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48898500 1925.9658 10500.7359 6883.6160 86.1130 -81428.9411 780.6761 0.0000 0.0000 24507.3914 -36744.4429 311.4431 -61251.8343 -36576.8095 311.1635 -26.3957 -14.7903 350594.4652 27.2480 26.8372 LDB: ============= START OF LOAD BALANCING ============== 94679.8 LDB: ============== END OF LOAD BALANCING =============== 94679.8 LDB: =============== DONE WITH MIGRATION ================ 94679.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94680.2 LDB: Largest compute 3084 load 0.047078 is 14.4% of average load 0.327274 LDB: Average compute 0.011180 is 3.4% of average load 0.327274 LDB: TIME 94680.2 LOAD: AVG 0.327274 MAX 0.352496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94680.2 LOAD: AVG 0.327274 MAX 0.352496 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94680.2 LOAD: AVG 0.327274 MAX 0.345033 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94680.2 LDB: =============== DONE WITH MIGRATION ================ 94680.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48899000 -272.483 -301.196 9.71058 -301.196 341.666 315.512 9.71058 315.512 -680.337 GPRESSURE: 48899000 -267.723 -68.6744 -23.6652 -263.192 300.232 335.096 14.0719 301.653 -513.135 PRESSAVG: 48899000 20.8788 -62.5657 38.604 -62.5657 -2.00348 -24.0444 38.604 -24.0444 0.0593999 GPRESSAVG: 48899000 19.7995 -60.9836 38.1809 -63.4338 -1.99823 -22.5632 36.0504 -23.8427 0.787355 TIMING: 48899000 CPU: 94682, 0.00921536/step Wall: 94682, 0.00921536/step, 2.81836 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48899000 1905.7408 10468.4218 6927.0555 93.6319 -81471.8568 607.0219 0.0000 0.0000 24465.0045 -37004.9803 310.9045 -61469.9849 -36813.8241 311.6607 -203.7178 -160.2086 349761.3917 6.3116 6.1962 PRESSURE: 48899500 -12.561 409.597 77.7818 409.597 -461.917 27.8336 77.7818 27.8336 -572.871 GPRESSURE: 48899500 -40.2249 429.618 9.39827 304.37 -393.873 120.811 83.8033 -45.052 -527.734 PRESSAVG: 48899500 30.2396 -22.3279 -7.64325 -22.3279 -14.9384 -15.0126 -7.64325 -15.0126 -3.46621 GPRESSAVG: 48899500 30.7685 -23.1432 -6.53793 -21.0423 -14.7072 -15.4928 -8.33409 -15.3542 -4.35563 TIMING: 48899500 CPU: 94686.6, 0.00922267/step Wall: 94686.6, 0.00922267/step, 2.81932 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48899500 1961.8056 10443.4507 6914.4310 96.3691 -81356.5020 479.2148 0.0000 0.0000 24328.5479 -37132.6830 309.1704 -61461.2309 -36959.7420 310.5802 -349.1162 -320.6108 349921.9819 3.9450 3.9019 WRITING COORDINATES TO DCD FILE AT STEP 48900000 WRITING COORDINATES TO RESTART FILE AT STEP 48900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48900000 -81.6744 -115.055 129.201 -115.055 237.052 -181.972 129.201 -181.972 98.7685 GPRESSURE: 48900000 -163.08 -209.505 -10.3172 111.344 265.87 -193.037 91.4942 -78.51 234.96 PRESSAVG: 48900000 9.60985 -25.4268 41.4121 -25.4268 -10.9362 51.877 41.4121 51.877 -24.0733 GPRESSAVG: 48900000 11.5257 -24.4531 39.668 -24.6954 -9.70818 51.9154 41.3713 50.6334 -25.6578 TIMING: 48900000 CPU: 94691.3, 0.00935246/step Wall: 94691.3, 0.00935246/step, 2.8577 hours remaining, 3950.980469 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: 48900000 1892.1227 10471.5895 6805.2453 84.9751 -81663.4248 716.9556 0.0000 0.0000 24252.9074 -37439.6293 308.2091 -61692.5367 -37267.2329 309.4193 84.7154 112.5832 351226.6303 -8.4666 -7.9467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48900000 LDB: ============= START OF LOAD BALANCING ============== 94694.7 LDB: ============== END OF LOAD BALANCING =============== 94694.7 LDB: =============== DONE WITH MIGRATION ================ 94694.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94695 LDB: Largest compute 3084 load 0.045193 is 13.8% of average load 0.328121 LDB: Average compute 0.011225 is 3.4% of average load 0.328121 LDB: TIME 94695 LOAD: AVG 0.328121 MAX 0.364469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94695 LOAD: AVG 0.328121 MAX 0.364469 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94695 LOAD: AVG 0.328121 MAX 0.345352 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94695.1 LDB: =============== DONE WITH MIGRATION ================ 94695.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48900500 345.969 167.894 163.637 167.894 -96.4874 312.674 163.637 312.674 150.222 GPRESSURE: 48900500 349.389 -50.1967 211.001 37.8359 -52.498 276.422 180.29 219.949 164.702 PRESSAVG: 48900500 51.3703 -24.9456 17.0298 -24.9456 -72.6366 17.1237 17.0298 17.1237 -27.0577 GPRESSAVG: 48900500 49.6893 -23.6437 18.0672 -25.3651 -71.9212 16.3392 16.0729 15.0272 -25.9664 TIMING: 48900500 CPU: 94695.9, 0.00929104/step Wall: 94695.9, 0.00929104/step, 2.83764 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48900500 1929.0408 10403.2339 6885.1060 80.7482 -81487.2288 571.5886 0.0000 0.0000 24369.7406 -37247.7708 309.6938 -61617.5114 -37073.0228 309.0280 133.2345 153.8642 349784.0518 -16.1080 -16.0661 PRESSURE: 48901000 -541.601 161.727 334.506 161.727 -401.391 -345.289 334.506 -345.289 -473.227 GPRESSURE: 48901000 -647.637 167.947 363.756 67.9669 -247.732 -387.484 385.385 -172.532 -457.226 PRESSAVG: 48901000 24.8216 -39.676 76.8496 -39.676 -27.7027 58.8896 76.8496 58.8896 -18.5461 GPRESSAVG: 48901000 26.0079 -40.8892 73.4008 -38.2014 -27.568 58.161 76.6305 61.7464 -18.1315 TIMING: 48901000 CPU: 94700.6, 0.00927604/step Wall: 94700.6, 0.00927604/step, 2.83177 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48901000 1988.4859 10373.2205 6910.6369 86.7936 -81535.0488 565.9984 0.0000 0.0000 24293.5805 -37316.3331 308.7260 -61609.9136 -37141.4716 309.2365 -472.0730 -450.8649 349306.3346 -7.1424 -6.5639 PRESSURE: 48901500 -1043.97 114.615 173.024 114.615 -646.624 105.071 173.024 105.071 -487.528 GPRESSURE: 48901500 -1054.04 283.755 211.58 -20.1749 -620.139 -111.047 211.681 47.2295 -472.664 PRESSAVG: 48901500 44.7098 -2.30723 32.0854 -2.30723 -56.0565 -49.5454 32.0854 -49.5454 -3.45744 GPRESSAVG: 48901500 43.6561 -1.36368 33.4191 -4.81173 -56.6839 -48.4185 29.6709 -50.6473 -3.32296 TIMING: 48901500 CPU: 94705.2, 0.00931413/step Wall: 94705.2, 0.00931413/step, 2.8421 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48901500 1974.9271 10537.4626 6894.5992 89.4091 -81424.4354 414.7956 0.0000 0.0000 24382.4477 -37130.7941 309.8553 -61513.2418 -36958.2554 310.0866 -726.0416 -715.6126 349695.1652 -4.9347 -5.4502 LDB: ============= START OF LOAD BALANCING ============== 94709.5 LDB: ============== END OF LOAD BALANCING =============== 94709.5 LDB: =============== DONE WITH MIGRATION ================ 94709.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94709.9 LDB: Largest compute 3084 load 0.047857 is 14.5% of average load 0.329033 LDB: Average compute 0.011261 is 3.4% of average load 0.329033 LDB: TIME 94709.9 LOAD: AVG 0.329033 MAX 0.351684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94709.9 LOAD: AVG 0.329033 MAX 0.351684 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94709.9 LOAD: AVG 0.329033 MAX 0.346684 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94709.9 LDB: =============== DONE WITH MIGRATION ================ 94709.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48902000 493.172 -0.303635 71.4909 -0.303635 73.4633 138.686 71.4909 138.686 -222.713 GPRESSURE: 48902000 483.829 55.8124 26.0511 -195.585 25.6538 223.398 -58.5848 72.9451 -124.667 PRESSAVG: 48902000 78.5003 -20.426 -12.3241 -20.426 -74.9785 35.1721 -12.3241 35.1721 7.79283 GPRESSAVG: 48902000 79.3165 -20.851 -12.5655 -19.891 -76.3422 32.8654 -15.1824 35.6944 7.71986 TIMING: 48902000 CPU: 94709.9, 0.00930244/step Wall: 94709.9, 0.00930244/step, 2.83724 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48902000 1889.7494 10341.9974 6869.1270 83.7789 -81433.7981 571.9311 0.0000 0.0000 24580.0719 -37097.1424 312.3668 -61677.2143 -36916.7806 310.6332 114.6408 128.2722 350510.5343 3.7715 3.5647 PRESSURE: 48902500 175.793 -245.823 290.862 -245.823 405.898 -234.434 290.862 -234.434 -206.151 GPRESSURE: 48902500 192.005 -40.8785 341.841 -386.481 584.892 -272.32 164.56 -99.3155 -356.192 PRESSAVG: 48902500 43.5614 -32.0689 -14.1589 -32.0689 -46.0778 -24.7454 -14.1589 -24.7454 -4.19396 GPRESSAVG: 48902500 43.7517 -30.5901 -15.421 -32.809 -45.2949 -23.4882 -11.2384 -28.3762 -3.36056 TIMING: 48902500 CPU: 94714.5, 0.00934825/step Wall: 94714.5, 0.00934825/step, 2.84992 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48902500 1866.3729 10318.6465 6839.0546 87.0865 -81370.4507 538.1425 0.0000 0.0000 24355.8193 -37365.3283 309.5169 -61721.1476 -37179.7105 309.9051 125.1800 140.2351 349545.6449 -2.2368 -1.6346 PRESSURE: 48903000 -502.014 -461.688 -16.9764 -461.688 -680.623 231.556 -16.9764 231.556 -70.8298 GPRESSURE: 48903000 -514.852 -451.808 -40.0014 -264.203 -691.712 225.008 76.1727 247.016 -0.983324 PRESSAVG: 48903000 -5.22958 -18.82 22.6356 -18.82 10.5703 -12.4461 22.6356 -12.4461 -8.78573 GPRESSAVG: 48903000 -4.57187 -18.7313 23.5129 -18.7072 11.0003 -10.4675 21.0512 -11.8238 -8.19352 TIMING: 48903000 CPU: 94719.2, 0.00933522/step Wall: 94719.2, 0.00933522/step, 2.84465 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48903000 1897.1854 10288.8567 6880.9456 87.7137 -81492.4779 574.2648 0.0000 0.0000 24553.2726 -37210.2391 312.0262 -61763.5117 -37024.1056 309.4448 -417.8222 -402.5158 351155.2982 -1.1483 -0.5884 LDB: ============= START OF LOAD BALANCING ============== 94724.5 LDB: ============== END OF LOAD BALANCING =============== 94724.5 LDB: =============== DONE WITH MIGRATION ================ 94724.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94724.9 LDB: Largest compute 3084 load 0.043403 is 13.2% of average load 0.328505 LDB: Average compute 0.011211 is 3.4% of average load 0.328505 LDB: TIME 94724.9 LOAD: AVG 0.328505 MAX 0.362654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94724.9 LOAD: AVG 0.328505 MAX 0.362654 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94724.9 LOAD: AVG 0.328505 MAX 0.346153 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94724.9 LDB: =============== DONE WITH MIGRATION ================ 94724.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48903500 88.959 249.962 -271.084 249.962 235.499 34.4637 -271.084 34.4637 548.667 GPRESSURE: 48903500 208.504 166.936 -78.7617 154.639 165.954 -57.0073 -101.068 11.0236 536.24 PRESSAVG: 48903500 16.1002 -2.98547 23.4754 -2.98547 -12.1162 2.20268 23.4754 2.20268 -11.6472 GPRESSAVG: 48903500 17.1428 -1.81337 22.9461 -3.04762 -12.2575 -1.19168 22.7975 2.05556 -11.2002 TIMING: 48903500 CPU: 94723.9, 0.00938895/step Wall: 94723.9, 0.00938895/step, 2.85972 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48903500 1884.8578 10372.9341 6927.3041 93.8246 -81405.0121 582.0850 0.0000 0.0000 24618.0232 -36925.9833 312.8490 -61544.0065 -36742.4329 310.6011 291.0415 303.5661 350742.5222 -2.5544 -2.1050 PRESSURE: 48904000 81.9408 -309.174 322.843 -309.174 84.1055 85.9455 322.843 85.9455 -613.545 GPRESSURE: 48904000 75.3809 -171.446 384.239 -230.316 -29.5806 131.038 393.428 -104.779 -467.122 PRESSAVG: 48904000 36.9181 -66.6803 13.6158 -66.6803 31.32 2.16527 13.6158 2.16527 0.171168 GPRESSAVG: 48904000 36.7527 -67.3755 12.4769 -66.9087 31.744 1.9113 12.7881 1.37284 -0.0611876 TIMING: 48904000 CPU: 94728.5, 0.00926509/step Wall: 94728.5, 0.00926509/step, 2.8207 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48904000 1922.0729 10532.1987 6938.8233 91.0366 -81458.8195 622.1945 0.0000 0.0000 24220.9714 -37131.5220 307.8033 -61352.4934 -36947.3928 309.7936 -149.1662 -140.4404 351191.7996 22.8031 22.8118 PRESSURE: 48904500 208.806 -205.118 232.329 -205.118 -127.821 -113.8 232.329 -113.8 606.316 GPRESSURE: 48904500 117.477 -90.3415 139.475 -67.9644 -40.9891 -176.666 108.83 -102.856 656.349 PRESSAVG: 48904500 6.65727 -72.989 50.7909 -72.989 -11.5572 -15.5216 50.7909 -15.5216 -11.2766 GPRESSAVG: 48904500 5.22732 -75.0998 49.8422 -73.4482 -10.6147 -14.8666 50.0258 -16.2504 -11.9536 TIMING: 48904500 CPU: 94733.2, 0.00924008/step Wall: 94733.2, 0.00924008/step, 2.81181 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48904500 1909.2671 10464.5136 6922.2040 81.9119 -81599.7134 705.9660 0.0000 0.0000 24396.4631 -37119.3876 310.0334 -61515.8507 -36942.7291 310.0328 229.1004 244.2791 349906.9897 -5.3922 -5.7803 LDB: ============= START OF LOAD BALANCING ============== 94739.3 LDB: ============== END OF LOAD BALANCING =============== 94739.3 LDB: =============== DONE WITH MIGRATION ================ 94739.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94739.7 LDB: Largest compute 3084 load 0.044992 is 13.6% of average load 0.329629 LDB: Average compute 0.011262 is 3.4% of average load 0.329629 LDB: TIME 94739.7 LOAD: AVG 0.329629 MAX 0.353595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94739.7 LOAD: AVG 0.329629 MAX 0.353595 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94739.7 LOAD: AVG 0.329629 MAX 0.347496 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94739.7 LDB: =============== DONE WITH MIGRATION ================ 94739.7 Info: useSync: 1 useProxySync: 0 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 -761.812 -93.3529 312.619 -93.3529 -781.536 19.215 312.619 19.215 21.7738 GPRESSURE: 48905000 -670.421 -42.6427 268.921 -86.4646 -740.43 71.9689 367.934 55.5862 20.0371 PRESSAVG: 48905000 28.8877 9.0936 -38.1875 9.0936 34.1576 -4.70232 -38.1875 -4.70232 -4.67003 GPRESSAVG: 48905000 29.232 10.7227 -37.5817 7.83556 33.2961 -7.39873 -39.3239 -4.28537 -5.21821 TIMING: 48905000 CPU: 94737.8, 0.00934921/step Wall: 94737.8, 0.00934921/step, 2.84372 hours remaining, 3950.980469 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: 48905000 1875.6030 10368.2799 6892.9042 81.2862 -81249.4220 465.4587 0.0000 0.0000 24157.1358 -37408.7543 306.9920 -61565.8900 -37237.6600 309.8584 -507.1912 -463.6046 350994.8539 19.4584 19.1033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48905000 PRESSURE: 48905500 139.638 106.777 -478.076 106.777 384.471 -27.7256 -478.076 -27.7256 667.379 GPRESSURE: 48905500 249.353 22.3089 -451.575 129.964 377.265 -96.9118 -347.758 30.7329 626.11 PRESSAVG: 48905500 15.5955 -5.01263 -11.8025 -5.01263 24.2082 -7.1408 -11.8025 -7.14079 8.50361 GPRESSAVG: 48905500 15.3875 -5.09831 -11.1948 -5.09857 22.0711 -7.83133 -12.2307 -6.00325 8.64896 TIMING: 48905500 CPU: 94742.5, 0.00924003/step Wall: 94742.5, 0.00924004/step, 2.80923 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48905500 1900.6110 10399.9878 6825.7781 86.1013 -81897.6265 858.9683 0.0000 0.0000 24352.7453 -37473.4347 309.4779 -61826.1800 -37292.8617 308.0189 397.1623 417.5759 350276.8170 16.1024 15.3692 PRESSURE: 48906000 -190.275 258.648 59.9544 258.648 292.535 -71.2094 59.9544 -71.2094 -12.3665 GPRESSURE: 48906000 -156.724 332.259 83.4954 281.798 303.612 -25.9909 -115.323 -192.841 -15.3117 PRESSAVG: 48906000 -1.32809 -18.547 -58.9311 -18.547 20.6014 -30.7878 -58.9311 -30.7878 23.9005 GPRESSAVG: 48906000 -1.48125 -18.9511 -59.767 -19.5308 23.4524 -29.4053 -56.8739 -29.048 25.7555 TIMING: 48906000 CPU: 94747.1, 0.00923897/step Wall: 94747.1, 0.00923897/step, 2.80762 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48906000 1862.3600 10458.0977 6864.9900 90.2289 -81658.4405 629.1125 0.0000 0.0000 24638.0539 -37115.5976 313.1036 -61753.6515 -36931.6469 309.2759 29.9646 43.8588 351358.3585 14.3913 15.9089 PRESSURE: 48906500 -546.379 237.117 -133.123 237.117 99.0836 62.7866 -133.123 62.7866 171.485 GPRESSURE: 48906500 -503.272 68.5327 -49.4315 77.2463 69.38 197.452 -236.596 86.7757 278.841 PRESSAVG: 48906500 31.6177 10.85 3.06764 10.85 -53.807 -58.5427 3.06764 -58.5427 22.4191 GPRESSAVG: 48906500 34.6533 10.9381 4.1729 12.7173 -53.942 -58.2664 3.605 -57.102 21.4124 TIMING: 48906500 CPU: 94751.7, 0.00926425/step Wall: 94751.7, 0.00926425/step, 2.81402 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48906500 1902.1139 10464.6390 6918.2403 99.7253 -81872.3092 793.9166 0.0000 0.0000 24516.2491 -37177.4249 311.5557 -61693.6740 -36998.9478 310.1722 -91.9369 -51.6837 350233.6466 0.0766 0.7079 LDB: ============= START OF LOAD BALANCING ============== 94754.2 LDB: ============== END OF LOAD BALANCING =============== 94754.2 LDB: =============== DONE WITH MIGRATION ================ 94754.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94754.6 LDB: Largest compute 1084 load 0.043156 is 13.1% of average load 0.329295 LDB: Average compute 0.011235 is 3.4% of average load 0.329295 LDB: TIME 94754.6 LOAD: AVG 0.329295 MAX 0.358662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94754.6 LOAD: AVG 0.329295 MAX 0.358662 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94754.6 LOAD: AVG 0.329295 MAX 0.34711 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94754.6 LDB: =============== DONE WITH MIGRATION ================ 94754.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48907000 -56.6226 -258.557 96.5221 -258.557 -334.009 283.152 96.5221 283.152 -125.933 GPRESSURE: 48907000 -163.299 -428.37 157.044 -234.674 -282.239 281.703 18.4278 132.68 -27.9711 PRESSAVG: 48907000 -47.8013 -19.2248 -44.1598 -19.2248 57.9708 -21.4326 -44.1598 -21.4326 18.4368 GPRESSAVG: 48907000 -48.1233 -18.0269 -44.0859 -18.2265 58.8162 -21.5669 -42.8372 -22.7468 17.1518 TIMING: 48907000 CPU: 94756.4, 0.00934318/step Wall: 94756.4, 0.00934318/step, 2.83669 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48907000 1905.3656 10469.8474 6931.9154 81.7410 -81395.1303 595.3248 0.0000 0.0000 24367.2419 -37043.6941 309.6621 -61410.9360 -36861.8039 309.9365 -172.1880 -157.8363 350712.1920 9.5355 9.2816 PRESSURE: 48907500 -2.7649 238.413 80.8411 238.413 648.855 252.068 80.8411 252.068 -1.66558 GPRESSURE: 48907500 72.6356 207.659 133.465 5.0455 553.376 240.363 24.1342 88.2936 62.7838 PRESSAVG: 48907500 -41.3817 -57.2884 -49.2922 -57.2884 -1.15578 -30.4135 -49.2922 -30.4135 -18.6924 GPRESSAVG: 48907500 -40.1922 -58.0755 -49.8825 -55.2801 -1.96104 -30.7307 -49.8644 -30.251 -19.5513 TIMING: 48907500 CPU: 94761, 0.00932639/step Wall: 94761, 0.00932639/step, 2.8303 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48907500 1872.2677 10415.8311 6946.2228 90.9106 -81939.0509 741.7815 0.0000 0.0000 24541.7359 -37330.3013 311.8796 -61872.0372 -37142.7206 309.1652 214.8083 229.5985 349888.1695 -20.4100 -20.5682 PRESSURE: 48908000 -74.8376 -438.138 -422.543 -438.138 -144.652 -164.966 -422.543 -164.966 344.811 GPRESSURE: 48908000 -135.728 -366.461 -402.843 -471.842 -50.9032 -128.719 -348.957 -110.437 315.756 PRESSAVG: 48908000 -53.4388 -54.2604 17.8676 -54.2604 34.774 -26.6335 17.8676 -26.6335 28.5142 GPRESSAVG: 48908000 -52.4403 -54.5669 18.1526 -53.754 34.2335 -25.8043 16.6601 -28.6376 28.0995 TIMING: 48908000 CPU: 94765.7, 0.00926221/step Wall: 94765.7, 0.00926221/step, 2.80954 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48908000 1910.6737 10329.8118 6891.3106 87.5472 -81513.4160 677.5905 0.0000 0.0000 24401.8134 -37214.6688 310.1014 -61616.4822 -37039.0059 309.5966 41.7739 43.0414 349673.9331 3.2832 3.2976 LDB: ============= START OF LOAD BALANCING ============== 94769.1 LDB: ============== END OF LOAD BALANCING =============== 94769.1 LDB: =============== DONE WITH MIGRATION ================ 94769.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94769.4 LDB: Largest compute 454 load 0.046203 is 14.0% of average load 0.328905 LDB: Average compute 0.011250 is 3.4% of average load 0.328905 LDB: TIME 94769.4 LOAD: AVG 0.328905 MAX 0.355702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94769.4 LOAD: AVG 0.328905 MAX 0.355702 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94769.4 LOAD: AVG 0.328905 MAX 0.346766 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94769.4 LDB: =============== DONE WITH MIGRATION ================ 94769.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48908500 -472.284 132.162 -347.453 132.162 -321.149 88.5868 -347.453 88.5868 -453.905 GPRESSURE: 48908500 -302.672 125.563 -310.959 326.627 -386.37 88.8716 -287.051 38.3267 -465.144 PRESSAVG: 48908500 18.3597 17.3723 -21.4025 17.3723 2.02877 15.4031 -21.4025 15.4031 -34.3472 GPRESSAVG: 48908500 19.497 15.9206 -21.6104 17.6081 2.06371 15.9122 -22.9003 14.133 -33.9844 TIMING: 48908500 CPU: 94770.3, 0.00932255/step Wall: 94770.3, 0.00932255/step, 2.82655 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48908500 1910.1538 10444.6041 6860.1920 83.4220 -81415.9617 420.5150 0.0000 0.0000 24266.0860 -37430.9887 308.3766 -61697.0747 -37258.1623 308.5139 -415.7795 -384.7288 349742.1271 -4.6529 -4.1413 PRESSURE: 48909000 -61.8347 -170.551 21.7867 -170.551 8.01755 29.9285 21.7867 29.9285 884.666 GPRESSURE: 48909000 207.252 -161.942 -28.1238 -247.546 7.54969 90.4994 92.7107 63.2373 693.191 PRESSAVG: 48909000 58.392 -0.875204 -11.3717 -0.875204 -4.70297 -48.1115 -11.3717 -48.1115 -3.18095 GPRESSAVG: 48909000 57.7422 -0.114466 -11.2894 0.61518 -5.37089 -49.2625 -12.1994 -49.5352 -3.83647 TIMING: 48909000 CPU: 94775, 0.00932209/step Wall: 94775, 0.00932209/step, 2.82511 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48909000 1880.7435 10268.7693 6954.0432 84.1711 -81301.5215 418.7319 0.0000 0.0000 24361.6620 -37333.4004 309.5912 -61695.0624 -37170.5465 308.9152 276.9497 302.6642 348875.8208 16.8360 16.1783 PRESSURE: 48909500 -535.812 51.7026 -57.6735 51.7026 140.146 -239.283 -57.6735 -239.283 -367.736 GPRESSURE: 48909500 -494.686 80.1369 -46.6809 72.6281 -4.11646 -234.34 -63.7327 -166.875 -210.764 PRESSAVG: 48909500 12.1987 12.2385 -4.90649 12.2385 67.8398 12.2901 -4.90649 12.2901 31.9638 GPRESSAVG: 48909500 15.3338 11.1578 -3.04041 11.3699 67.005 12.1802 -4.50795 13.977 33.1829 TIMING: 48909500 CPU: 94779.6, 0.0092652/step Wall: 94779.6, 0.0092652/step, 2.80658 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48909500 1904.5171 10356.2403 6872.8104 91.7276 -81480.6864 560.0463 0.0000 0.0000 24336.2265 -37359.1182 309.2679 -61695.3447 -37183.9359 309.2626 -254.4674 -236.5220 349817.9048 37.3341 38.5072 LDB: ============= START OF LOAD BALANCING ============== 94784 LDB: ============== END OF LOAD BALANCING =============== 94784 LDB: =============== DONE WITH MIGRATION ================ 94784 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94784.3 LDB: Largest compute 590 load 0.041698 is 12.7% of average load 0.328840 LDB: Average compute 0.011253 is 3.4% of average load 0.328840 LDB: TIME 94784.3 LOAD: AVG 0.32884 MAX 0.355304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94784.3 LOAD: AVG 0.32884 MAX 0.355304 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94784.3 LOAD: AVG 0.32884 MAX 0.34664 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94784.3 LDB: =============== DONE WITH MIGRATION ================ 94784.3 Info: useSync: 1 useProxySync: 0 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 306.061 106.179 58.1103 106.179 -51.9109 -63.4082 58.1103 -63.4082 -76.5588 GPRESSURE: 48910000 274.02 254.93 146.56 -92.4448 95.2241 -74.0507 42.3543 -66.0525 -135.438 PRESSAVG: 48910000 3.18259 -55.1937 25.3549 -55.1937 21.8064 -64.405 25.3549 -64.405 9.83229 GPRESSAVG: 48910000 3.03609 -54.6807 23.8527 -53.6649 22.6421 -64.7054 25.376 -63.7853 8.89703 TIMING: 48910000 CPU: 94784.3, 0.00935446/step Wall: 94784.3, 0.00935447/step, 2.83232 hours remaining, 3950.980469 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: 48910000 1870.6992 10282.0044 6925.8121 78.6820 -81741.4456 643.2539 0.0000 0.0000 24479.2981 -37461.6959 311.0861 -61940.9940 -37287.1692 308.9081 59.1970 77.9354 347821.9575 11.6071 11.5251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48910000 PRESSURE: 48910500 -541.143 -83.8512 195.385 -83.8512 -353.283 176.375 195.385 176.375 799.056 GPRESSURE: 48910500 -301.608 101.112 304.399 26.5234 -337.413 295.063 350.353 21.7747 631.012 PRESSAVG: 48910500 89.6302 -85.3335 -15.6965 -85.3335 -26.9658 -68.1858 -15.6965 -68.1858 9.42598 GPRESSAVG: 48910500 90.7485 -85.1437 -16.8526 -85.6775 -26.8107 -68.1073 -15.8754 -68.3227 10.3854 TIMING: 48910500 CPU: 94789, 0.00934262/step Wall: 94789, 0.00934262/step, 2.82744 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48910500 1876.0034 10446.1790 6955.0916 92.4943 -81483.2047 636.8588 0.0000 0.0000 24198.5746 -37278.0030 307.5186 -61476.5777 -37106.5648 308.4892 -31.7900 -2.6695 349793.9752 24.0301 24.7744 PRESSURE: 48911000 259.66 -120.789 205.535 -120.789 -198.261 98.3976 205.535 98.3976 302.006 GPRESSURE: 48911000 167.1 -2.93904 229.534 -178.026 -168.527 67.6219 255 107.41 433.931 PRESSAVG: 48911000 8.80624 -30.7462 -41.1253 -30.7462 24.6147 -52.6098 -41.1253 -52.6098 0.831083 GPRESSAVG: 48911000 9.03255 -30.6659 -41.1617 -30.44 22.327 -52.4295 -40.3704 -51.1914 0.138619 TIMING: 48911000 CPU: 94793.6, 0.00928501/step Wall: 94793.6, 0.00928501/step, 2.80872 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48911000 1844.1858 10283.7083 6959.3861 97.0934 -81691.8850 681.6270 0.0000 0.0000 24423.4602 -37402.4243 310.3765 -61825.8844 -37220.6482 309.3830 121.1350 144.1678 349385.6336 11.4174 10.4994 LDB: ============= START OF LOAD BALANCING ============== 94798.9 LDB: ============== END OF LOAD BALANCING =============== 94798.9 LDB: =============== DONE WITH MIGRATION ================ 94798.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94799.2 LDB: Largest compute 3084 load 0.042548 is 12.9% of average load 0.329747 LDB: Average compute 0.011230 is 3.4% of average load 0.329747 LDB: TIME 94799.2 LOAD: AVG 0.329747 MAX 0.357347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94799.2 LOAD: AVG 0.329747 MAX 0.357347 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94799.2 LOAD: AVG 0.329747 MAX 0.347574 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94799.2 LDB: =============== DONE WITH MIGRATION ================ 94799.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48911500 -144.381 -226.569 175.128 -226.569 -128.249 -205.49 175.128 -205.49 228.68 GPRESSURE: 48911500 -71.4289 -263.702 214.168 -377.532 -4.58857 -196.543 146.461 -362.937 164.967 PRESSAVG: 48911500 -44.0415 -74.968 25.5422 -74.968 -1.83867 -34.7887 25.5422 -34.7887 29.0829 GPRESSAVG: 48911500 -43.3709 -73.7104 24.1 -77.3222 -2.5728 -35.176 25.8132 -33.9 26.824 TIMING: 48911500 CPU: 94798.3, 0.00927936/step Wall: 94798.3, 0.00927936/step, 2.80572 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48911500 1836.5867 10371.4925 6951.2477 86.8900 -81474.9642 629.1266 0.0000 0.0000 24473.3207 -37126.3000 311.0101 -61599.6207 -36947.3269 309.0431 -14.6500 29.6499 351134.7952 -5.5991 -6.3732 PRESSURE: 48912000 11.4055 54.2856 263.489 54.2856 86.8403 -30.2211 263.489 -30.2211 -410.665 GPRESSURE: 48912000 -79.6136 -33.7035 299.431 -24.6021 57.4613 -13.5152 210.887 61.6608 -277.636 PRESSAVG: 48912000 -32.7075 -68.4847 3.99604 -68.4847 7.67798 -45.8267 3.99604 -45.8267 -5.89238 GPRESSAVG: 48912000 -31.9182 -68.0792 5.1175 -67.59 7.15169 -44.8287 3.0445 -46.4513 -7.7404 TIMING: 48912000 CPU: 94802.9, 0.00925729/step Wall: 94802.9, 0.00925729/step, 2.79776 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48912000 1951.7737 10486.7781 6916.7096 98.7600 -81645.4285 786.9355 0.0000 0.0000 24383.9200 -37020.5516 309.8740 -61404.4716 -36847.9455 310.0542 -104.1398 -99.9295 351227.1084 -10.3073 -10.8356 PRESSURE: 48912500 172.939 31.9347 396.21 31.9347 597.303 -135.137 396.21 -135.137 351.684 GPRESSURE: 48912500 149.782 -5.15873 186.487 84.0151 675.948 -164.829 259.677 -72.6309 369.781 PRESSAVG: 48912500 -0.987652 -31.7573 15.0374 -31.7573 -4.14223 -36.8396 15.0374 -36.8396 -19.1126 GPRESSAVG: 48912500 -1.81153 -29.0955 14.9977 -32.6683 -3.76313 -36.0848 14.3477 -36.3197 -19.1684 TIMING: 48912500 CPU: 94807.5, 0.00924634/step Wall: 94807.5, 0.00924634/step, 2.79316 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48912500 1853.6610 10444.0380 6921.4292 94.2046 -81412.4809 806.4601 0.0000 0.0000 24413.1481 -36879.5399 310.2455 -61292.6880 -36705.6239 310.1749 373.9752 398.5037 351526.7971 -8.0808 -8.2477 LDB: ============= START OF LOAD BALANCING ============== 94813.7 LDB: ============== END OF LOAD BALANCING =============== 94813.7 LDB: =============== DONE WITH MIGRATION ================ 94813.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94814.1 LDB: Largest compute 454 load 0.043694 is 13.3% of average load 0.328424 LDB: Average compute 0.011174 is 3.4% of average load 0.328424 LDB: TIME 94814.1 LOAD: AVG 0.328424 MAX 0.349961 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94814.1 LOAD: AVG 0.328424 MAX 0.349961 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94814.1 LOAD: AVG 0.328424 MAX 0.345926 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94814.1 LDB: =============== DONE WITH MIGRATION ================ 94814.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48913000 -235.541 284.947 197.144 284.947 127.964 -246.033 197.144 -246.033 489.491 GPRESSURE: 48913000 -92.814 271.108 126.004 190.993 178.485 -274.822 77.3663 -312.703 332.959 PRESSAVG: 48913000 29.147 0.39893 -6.30117 0.39893 -9.04085 -15.4496 -6.30117 -15.4496 5.47411 GPRESSAVG: 48913000 29.8489 0.788649 -6.92894 1.68024 -7.79157 -14.3969 -6.58501 -14.2165 4.854 TIMING: 48913000 CPU: 94812.2, 0.00929571/step Wall: 94812.2, 0.00929571/step, 2.80679 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48913000 1845.5319 10389.9128 6943.1931 98.2192 -81176.0869 558.3243 0.0000 0.0000 24354.5548 -36986.3509 309.5009 -61340.9057 -36808.9717 309.4206 127.3048 139.5432 351897.7502 8.5268 8.9704 PRESSURE: 48913500 846.869 -147.685 -64.5534 -147.685 1096.92 14.228 -64.5534 14.228 993.717 GPRESSURE: 48913500 925.94 -70.6104 16.4353 -365.565 1140.7 -33.1939 -64.9381 54.382 938.882 PRESSAVG: 48913500 -10.3562 -37.3906 -45.8686 -37.3906 9.70657 41.4573 -45.8686 41.4573 1.7976 GPRESSAVG: 48913500 -10.8589 -37.8696 -46.7823 -38.5517 8.84046 43.4679 -46.5971 40.0133 1.43582 TIMING: 48913500 CPU: 94816.8, 0.00926171/step Wall: 94816.8, 0.00926171/step, 2.79523 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48913500 1929.6633 10374.6574 6931.9648 84.8842 -81781.0907 913.8527 0.0000 0.0000 24520.6418 -37025.4265 311.6115 -61546.0683 -36853.0950 310.4641 979.1695 1001.8408 349357.1532 0.3826 -0.1942 PRESSURE: 48914000 168.231 -2.64746 -100.354 -2.64746 -115.25 39.4197 -100.354 39.4197 -73.8934 GPRESSURE: 48914000 155.432 1.88979 -119.842 168.889 -60.0518 59.0726 -51.0566 -56.8304 -99.1133 PRESSAVG: 48914000 -47.4537 -26.6582 -38.5125 -26.6582 11.4582 39.2225 -38.5125 39.2225 0.414856 GPRESSAVG: 48914000 -48.6222 -24.4854 -38.1108 -24.5716 9.29973 38.3261 -36.6448 40.7379 0.939204 TIMING: 48914000 CPU: 94821.4, 0.00924561/step Wall: 94821.4, 0.00924561/step, 2.78909 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48914000 1882.4629 10445.5356 6880.8722 86.0959 -81488.3526 532.0303 0.0000 0.0000 24639.5307 -37021.8251 313.1224 -61661.3558 -36835.6515 310.4454 -6.9709 -1.2445 350952.2087 -11.8602 -12.7944 PRESSURE: 48914500 229.416 203.247 -343.171 203.247 372.497 37.3837 -343.171 37.3837 -54.6631 GPRESSURE: 48914500 189.925 169.742 -214.276 198.764 415.435 79.3113 -295.203 -86.3181 42.7726 PRESSAVG: 48914500 -68.2294 6.8994 1.3829 6.8994 65.2431 -27.6798 1.3829 -27.6798 -18.857 GPRESSAVG: 48914500 -68.7991 7.55321 1.77967 6.63031 66.1512 -29.9714 -0.846595 -27.7636 -18.6863 TIMING: 48914500 CPU: 94826, 0.00927422/step Wall: 94826, 0.00927422/step, 2.79644 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48914500 1924.1777 10385.5165 6959.8301 85.8352 -81713.9506 826.0677 0.0000 0.0000 24359.3836 -37173.1397 309.5622 -61532.5234 -36990.3597 310.3097 182.4165 216.0441 350161.0667 -7.2811 -7.1114 LDB: ============= START OF LOAD BALANCING ============== 94828.5 LDB: ============== END OF LOAD BALANCING =============== 94828.5 LDB: =============== DONE WITH MIGRATION ================ 94828.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94828.9 LDB: Largest compute 454 load 0.046647 is 14.2% of average load 0.328503 LDB: Average compute 0.011221 is 3.4% of average load 0.328503 LDB: TIME 94828.9 LOAD: AVG 0.328503 MAX 0.354098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94828.9 LOAD: AVG 0.328503 MAX 0.354098 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94828.9 LOAD: AVG 0.328503 MAX 0.346149 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94828.9 LDB: =============== DONE WITH MIGRATION ================ 94828.9 Info: useSync: 1 useProxySync: 0 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 -175.74 273.422 -101.893 273.422 -129.212 -73.8312 -101.893 -73.8312 136.318 GPRESSURE: 48915000 -149.425 -40.7702 -75.4957 227.209 -74.6236 18.7185 -269.209 -271.963 182.868 PRESSAVG: 48915000 -31.2823 -17.879 -18.6262 -17.879 55.1511 -34.3802 -18.6262 -34.3802 -0.84548 GPRESSAVG: 48915000 -30.9671 -17.9298 -17.45 -17.3727 53.9989 -34.8968 -18.2537 -33.2639 -0.223921 TIMING: 48915000 CPU: 94830.7, 0.00935008/step Wall: 94830.7, 0.00935008/step, 2.81801 hours remaining, 3950.980469 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: 48915000 1893.7442 10458.8918 6877.1507 97.1912 -81390.9763 498.6335 0.0000 0.0000 24363.2736 -37202.0914 309.6117 -61565.3649 -37027.5712 309.1008 -56.2113 -13.7266 349987.6353 7.6744 7.6026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48915000 PRESSURE: 48915500 265.427 -2.97673 -261.193 -2.97673 607.634 -189.099 -261.193 -189.099 480.653 GPRESSURE: 48915500 297.153 31.5001 -310.887 43.4722 689.977 -56.2013 -366.338 -165.265 438.857 PRESSAVG: 48915500 -26.1316 -14.3196 62.7249 -14.3196 -15.1796 0.53146 62.7249 0.53146 21.0289 GPRESSAVG: 48915500 -26.2218 -14.0628 61.715 -15.2871 -14.7873 0.565072 62.6818 1.04667 21.9023 TIMING: 48915500 CPU: 94835.4, 0.00926893/step Wall: 94835.4, 0.00926893/step, 2.79227 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48915500 1871.1175 10451.6008 6941.6182 90.9840 -81412.6059 727.9705 0.0000 0.0000 24473.6210 -36855.6939 311.0140 -61329.3149 -36687.5813 309.1374 451.2382 475.3288 352258.2860 -6.7608 -6.3690 PRESSURE: 48916000 10.5542 108.891 -120.231 108.891 97.6861 106.593 -120.231 106.593 -572.27 GPRESSURE: 48916000 -37.9039 100.983 -107.473 78.5047 115.792 47.2832 -31.3947 37.9691 -545.52 PRESSAVG: 48916000 -46.6912 -14.7266 -19.8152 -14.7266 38.792 -48.2735 -19.8152 -48.2735 0.305504 GPRESSAVG: 48916000 -46.853 -17.6352 -20.3659 -15.3366 38.1262 -49.0526 -21.6406 -50.9827 0.6814 TIMING: 48916000 CPU: 94840, 0.00927612/step Wall: 94840, 0.00927613/step, 2.79314 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48916000 1882.1955 10466.2311 6896.5669 96.7749 -81316.3731 549.1300 0.0000 0.0000 24438.0524 -36987.4223 310.5620 -61425.4747 -36806.8768 310.3767 -154.6765 -155.8773 351140.0022 -2.5312 -2.6818 LDB: ============= START OF LOAD BALANCING ============== 94843.4 LDB: ============== END OF LOAD BALANCING =============== 94843.4 LDB: =============== DONE WITH MIGRATION ================ 94843.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94843.8 LDB: Largest compute 238 load 0.044469 is 13.6% of average load 0.327440 LDB: Average compute 0.011188 is 3.4% of average load 0.327440 LDB: TIME 94843.8 LOAD: AVG 0.32744 MAX 0.355344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94843.8 LOAD: AVG 0.32744 MAX 0.355344 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94843.8 LOAD: AVG 0.32744 MAX 0.345074 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94843.8 LDB: =============== DONE WITH MIGRATION ================ 94843.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48916500 166.678 -7.29669 81.7575 -7.29669 -551.179 314.492 81.7575 314.492 208.382 GPRESSURE: 48916500 61.0625 81.0829 171.35 -32.5936 -446.868 246.833 -41.5846 84.8345 232.097 PRESSAVG: 48916500 -17.8136 10.3836 83.0544 10.3836 26.2265 -2.51757 83.0544 -2.51757 4.85459 GPRESSAVG: 48916500 -18.7865 13.0776 83.4948 10.1274 24.1283 -5.09588 84.3431 -3.01898 4.34134 TIMING: 48916500 CPU: 94844.6, 0.00928076/step Wall: 94844.6, 0.00928076/step, 2.79325 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48916500 1894.0862 10520.5783 6852.9863 94.6670 -81393.1222 674.5739 0.0000 0.0000 24411.8825 -36944.3480 310.2294 -61356.2305 -36767.5121 310.2508 -58.7063 -51.2362 349687.7652 4.4225 3.2277 PRESSURE: 48917000 -38.2616 -115.069 -81.6112 -115.069 -878.861 -172.888 -81.6112 -172.888 420.13 GPRESSURE: 48917000 -13.793 -41.6404 -57.5401 -159.376 -832.816 -128.29 -203.586 -112.627 373.343 PRESSAVG: 48917000 -27.3391 34.6345 -27.6842 34.6345 -16.7753 5.706 -27.6842 5.706 0.218745 GPRESSAVG: 48917000 -28.9599 32.0385 -26.3921 37.2025 -15.3768 5.10222 -26.8521 4.92864 -0.245258 TIMING: 48917000 CPU: 94849.2, 0.00921486/step Wall: 94849.2, 0.00921486/step, 2.77214 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48917000 1910.8070 10353.2432 6889.6862 92.2324 -81145.7657 489.0658 0.0000 0.0000 24568.9751 -36841.7560 312.2257 -61410.7311 -36665.5210 310.6419 -165.6641 -157.7554 349637.0663 -14.6319 -14.8606 PRESSURE: 48917500 -428.521 -3.87807 299.372 -3.87807 59.8486 65.7815 299.372 65.7815 -144.033 GPRESSURE: 48917500 -394.794 34.0806 127.531 119.429 129.15 123.443 354.796 -148.752 -151.619 PRESSAVG: 48917500 -1.9157 -23.2174 68.9144 -23.2174 -99.4093 -28.2612 68.9144 -28.2612 -4.91955 GPRESSAVG: 48917500 -3.47567 -22.2399 67.5082 -24.4889 -98.87 -27.4165 69.3108 -29.3826 -4.78805 TIMING: 48917500 CPU: 94853.9, 0.00929527/step Wall: 94853.9, 0.00929527/step, 2.79504 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48917500 1877.0790 10487.6497 6908.8572 90.2900 -81541.0875 673.8219 0.0000 0.0000 24761.7982 -36741.5915 314.6762 -61503.3897 -36554.0400 311.1422 -170.9018 -139.0877 349601.1273 -35.4148 -35.7112 LDB: ============= START OF LOAD BALANCING ============== 94858.2 LDB: ============== END OF LOAD BALANCING =============== 94858.2 LDB: =============== DONE WITH MIGRATION ================ 94858.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94858.6 LDB: Largest compute 3084 load 0.042867 is 13.0% of average load 0.328727 LDB: Average compute 0.011233 is 3.4% of average load 0.328727 LDB: TIME 94858.6 LOAD: AVG 0.328727 MAX 0.35545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94858.6 LOAD: AVG 0.328727 MAX 0.35545 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94858.6 LOAD: AVG 0.328727 MAX 0.346557 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94858.6 LDB: =============== DONE WITH MIGRATION ================ 94858.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48918000 -378.806 267.062 167.764 267.062 -674.189 -33.5692 167.764 -33.5692 -371.849 GPRESSURE: 48918000 -299.576 261.693 271.419 53.2618 -542.997 173.101 176.07 -20.4512 -504.162 PRESSAVG: 48918000 -69.1226 -74.3878 75.4607 -74.3878 59.0313 -28.0175 75.4607 -28.0175 8.43238 GPRESSAVG: 48918000 -67.7817 -76.165 75.312 -75.3228 58.6706 -26.2289 76.246 -24.8007 9.52054 TIMING: 48918000 CPU: 94858.5, 0.00928076/step Wall: 94858.5, 0.00928077/step, 2.78939 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48918000 1942.3003 10607.1451 6905.3114 95.5206 -81281.6369 340.4126 0.0000 0.0000 24351.7647 -37039.1821 309.4654 -61390.9468 -36873.4128 311.7952 -474.9479 -448.9116 350606.4556 -0.5530 0.1365 PRESSURE: 48918500 -156.908 -405 426.301 -405 131.188 52.5327 426.301 52.5327 -266.207 GPRESSURE: 48918500 -169.404 -294.167 157.181 -364.201 169.876 134.46 428.972 132.173 -174.333 PRESSAVG: 48918500 -47.6751 -69.0363 51.4722 -69.0363 48.5293 -11.49 51.4722 -11.49 6.56404 GPRESSAVG: 48918500 -49.1493 -66.9783 51.616 -68.1878 48.5076 -13.942 52.6558 -11.1788 8.0068 TIMING: 48918500 CPU: 94863.2, 0.00929075/step Wall: 94863.2, 0.00929075/step, 2.7911 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48918500 1935.4370 10251.6108 6897.1761 98.8789 -81519.1502 629.0979 0.0000 0.0000 24454.9252 -37252.0243 310.7764 -61706.9495 -37068.4833 310.6807 -97.3086 -57.9540 351032.2916 2.4727 2.4550 PRESSURE: 48919000 127.91 -55.4453 319.773 -55.4453 148.921 76.1728 319.773 76.1728 246.349 GPRESSURE: 48919000 177.699 -47.9202 274.316 65.685 202.333 88.0419 243.903 126.489 106.721 PRESSAVG: 48919000 -2.4085 -60.3573 42.3231 -60.3573 43.5097 -39.9191 42.3231 -39.9191 31.9456 GPRESSAVG: 48919000 -4.94063 -59.4628 42.7556 -60.0943 44.9775 -42.5186 42.8922 -40.1449 31.2134 TIMING: 48919000 CPU: 94867.8, 0.0092855/step Wall: 94867.8, 0.0092855/step, 2.78823 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48919000 1851.9046 10398.1054 6833.3934 105.4350 -81460.6178 605.2394 0.0000 0.0000 24529.0550 -37137.4851 311.7184 -61666.5400 -36960.3022 310.0081 174.3932 162.2512 351003.2045 24.3490 23.7501 LDB: ============= START OF LOAD BALANCING ============== 94873.1 LDB: ============== END OF LOAD BALANCING =============== 94873.1 LDB: =============== DONE WITH MIGRATION ================ 94873.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94873.5 LDB: Largest compute 590 load 0.043462 is 13.2% of average load 0.329216 LDB: Average compute 0.011208 is 3.4% of average load 0.329216 LDB: TIME 94873.5 LOAD: AVG 0.329216 MAX 0.364608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94873.5 LOAD: AVG 0.329216 MAX 0.364608 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94873.5 LOAD: AVG 0.329216 MAX 0.346987 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94873.5 LDB: =============== DONE WITH MIGRATION ================ 94873.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48919500 -880.397 31.22 318.992 31.22 -173.81 397.176 318.992 397.176 115.601 GPRESSURE: 48919500 -955.254 99.4958 332.886 -34.572 -106.635 425.457 199.029 282.225 215.475 PRESSAVG: 48919500 -21.733 66.4344 24.9155 66.4344 -16.3983 5.50933 24.9155 5.50933 8.22936 GPRESSAVG: 48919500 -21.9382 66.9786 24.9461 64.6529 -18.3473 5.21698 24.2464 4.81575 8.65717 TIMING: 48919500 CPU: 94872.5, 0.00936441/step Wall: 94872.5, 0.00936441/step, 2.81062 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48919500 1880.4888 10460.3010 6943.5573 94.0662 -81075.6510 457.4099 0.0000 0.0000 24324.9583 -36914.8696 309.1247 -61239.8279 -36744.3860 310.3284 -312.8685 -282.1377 351341.6080 -9.9673 -10.5428 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 -30.7611 84.7093 -38.6652 84.7093 91.6896 150.683 -38.6652 150.683 268.737 GPRESSURE: 48920000 15.8357 292.278 -158.285 -100.071 45.7914 -38.6535 -205.115 259.463 322.73 PRESSAVG: 48920000 -24.3582 -34.9382 35.7501 -34.9382 -4.07212 -0.966772 35.7501 -0.966772 -20.1045 GPRESSAVG: 48920000 -25.0159 -36.2559 34.658 -34.5287 -3.98781 -1.98298 34.2438 -0.682938 -20.8234 TIMING: 48920000 CPU: 94877.1, 0.00921332/step Wall: 94877.1, 0.00921332/step, 2.764 hours remaining, 3950.980469 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: 48920000 1891.0790 10358.2206 6917.4508 93.4204 -81449.3677 849.4494 0.0000 0.0000 24443.0165 -36896.7310 310.6250 -61339.7475 -36727.1150 310.1208 109.8884 128.1192 351764.9930 -16.1783 -16.6090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48920000 PRESSURE: 48920500 329.615 194.058 -137.773 194.058 16.266 -24.384 -137.773 -24.384 155.517 GPRESSURE: 48920500 309.851 113.2 -12.4398 141.889 95.9986 -76.9606 -121.041 100.61 184.151 PRESSAVG: 48920500 37.3473 -15.072 51.9717 -15.072 31.0047 27.8684 51.9717 27.8684 10.8826 GPRESSAVG: 48920500 36.6542 -15.5869 54.111 -13.7553 29.1704 28.3694 52.5679 28.4345 10.9853 TIMING: 48920500 CPU: 94881.7, 0.00921563/step Wall: 94881.7, 0.00921563/step, 2.76341 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48920500 1951.7232 10340.3026 6878.4345 96.5313 -81695.4471 957.5795 0.0000 0.0000 24467.5755 -37003.3004 310.9371 -61470.8759 -36824.8942 311.1386 167.1328 196.6669 350238.2953 26.4115 25.6033 LDB: ============= START OF LOAD BALANCING ============== 94887.9 LDB: ============== END OF LOAD BALANCING =============== 94887.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94887.9 LDB: ============= START OF LOAD BALANCING ============== 94888.2 LDB: Largest compute 3084 load 0.042887 is 13.0% of average load 0.329434 LDB: Average compute 0.011239 is 3.4% of average load 0.329434 LDB: TIME 94888.2 LOAD: AVG 0.329434 MAX 0.354544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94888.2 LOAD: AVG 0.329434 MAX 0.354544 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94888.2 LOAD: AVG 0.329434 MAX 0.346983 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94888.2 LDB: =============== DONE WITH MIGRATION ================ 94888.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48921000 637.384 -226.045 -73.0265 -226.045 710.336 162.743 -73.0265 162.743 127.34 GPRESSURE: 48921000 703.62 -337.141 -29.7544 -32.4732 716.727 197.885 25.3304 42.8384 159.874 PRESSAVG: 48921000 27.0206 65.8569 18.9263 65.8569 -23.9569 -49.9625 18.9263 -49.9625 17.8264 GPRESSAVG: 48921000 23.9086 66.9046 18.7603 66.7305 -23.3496 -49.9875 19.0506 -50.3823 18.907 TIMING: 48921000 CPU: 94886.3, 0.00924587/step Wall: 94886.3, 0.00924587/step, 2.77119 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48921000 1930.0083 10374.7157 6849.1705 105.3428 -81106.2100 503.8959 0.0000 0.0000 24487.2662 -36855.8107 311.1874 -61343.0769 -36677.9700 310.9039 491.6868 526.7400 350779.0735 6.9634 6.4887 PRESSURE: 48921500 681.886 -315.917 -322.192 -315.917 625.192 -9.78494 -322.192 -9.78494 167.578 GPRESSURE: 48921500 697.818 -369.702 -449.183 -118.415 569.206 21.1858 -363.41 29.5807 295.892 PRESSAVG: 48921500 -19.6784 -33.5689 -0.453844 -33.5689 -12.4381 2.18107 -0.453844 2.18107 16.5064 GPRESSAVG: 48921500 -19.2899 -33.3104 0.214289 -34.2087 -12.1153 3.09083 -0.388348 1.18311 15.1371 TIMING: 48921500 CPU: 94891, 0.00925828/step Wall: 94891, 0.00925828/step, 2.77363 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48921500 1940.1403 10318.6160 6920.7476 66.6784 -81236.4997 690.5785 0.0000 0.0000 24562.4561 -36737.2828 312.1429 -61299.7389 -36559.3378 311.2891 491.5522 520.9718 349808.9254 -5.2034 -5.4227 PRESSURE: 48922000 24.0812 98.2091 -154.353 98.2091 268.25 -6.27649 -154.353 -6.27649 -354.261 GPRESSURE: 48922000 81.8219 -115.121 -199.04 64.9949 350.768 -73.6189 -148.364 46.6106 -463.802 PRESSAVG: 48922000 -1.77514 -28.7595 -50.7777 -28.7595 -33.636 47.5501 -50.7777 47.5501 -24.2679 GPRESSAVG: 48922000 -3.12842 -29.9651 -50.6863 -28.425 -32.9242 46.4227 -50.9316 45.8714 -26.1366 TIMING: 48922000 CPU: 94895.6, 0.00924318/step Wall: 94895.6, 0.00924318/step, 2.76782 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48922000 1921.3430 10543.8095 6890.7635 84.7732 -81197.8649 578.4304 0.0000 0.0000 24376.7396 -36802.0057 309.7828 -61178.7453 -36632.1853 311.8788 -20.6431 -10.4037 349605.6489 -19.8930 -20.7298 PRESSURE: 48922500 611.523 222.168 64.24 222.168 51.1181 112.859 64.24 112.859 469.582 GPRESSURE: 48922500 700.118 378.374 129.075 302.402 -34.1001 96.7573 33.8492 96.4005 508.644 PRESSAVG: 48922500 -6.48986 -13.8143 7.62044 -13.8143 -4.71527 -55.4211 7.62044 -55.4211 -10.8483 GPRESSAVG: 48922500 -6.59578 -13.8749 9.37176 -12.9416 -6.00313 -55.2774 8.11764 -56.0457 -9.61248 TIMING: 48922500 CPU: 94900.2, 0.00921394/step Wall: 94900.2, 0.00921394/step, 2.75778 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48922500 1873.3179 10393.7740 6864.6425 92.2646 -81402.7155 715.1266 0.0000 0.0000 24469.9243 -36993.6656 310.9670 -61463.5899 -36817.4000 310.4581 377.4077 391.5539 349955.8080 -7.3511 -7.4038 LDB: ============= START OF LOAD BALANCING ============== 94902.7 LDB: ============== END OF LOAD BALANCING =============== 94902.7 LDB: =============== DONE WITH MIGRATION ================ 94902.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94903 LDB: Largest compute 590 load 0.045087 is 13.8% of average load 0.327607 LDB: Average compute 0.011212 is 3.4% of average load 0.327607 LDB: TIME 94903 LOAD: AVG 0.327607 MAX 0.351321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94903 LOAD: AVG 0.327607 MAX 0.351321 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94903 LOAD: AVG 0.327607 MAX 0.345188 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94903 LDB: =============== DONE WITH MIGRATION ================ 94903 Info: useSync: 1 useProxySync: 0 PRESSURE: 48923000 -356.069 81.7892 93.0863 81.7892 -257.162 -53.4051 93.0863 -53.4051 -843.702 GPRESSURE: 48923000 -278.273 98.1141 69.0694 97.0211 -309.637 -51.3208 56.1748 -53.2364 -834.221 PRESSAVG: 48923000 4.14655 -31.5834 -8.45928 -31.5834 41.7654 -65.7899 -8.45928 -65.7899 -13.7729 GPRESSAVG: 48923000 4.22955 -31.4944 -9.00351 -30.5699 42.1292 -66.7314 -7.3552 -66.9099 -13.6746 TIMING: 48923000 CPU: 94904.8, 0.00929962/step Wall: 94904.8, 0.00929962/step, 2.78214 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48923000 1894.2588 10509.9450 6877.4964 102.3633 -81385.8962 635.4889 0.0000 0.0000 24402.3674 -36963.9764 310.1085 -61366.3438 -36788.3959 309.8363 -485.6444 -474.0438 350363.5786 10.7130 10.8947 PRESSURE: 48923500 -383.959 -170.196 143.799 -170.196 -352.897 -24.6262 143.799 -24.6262 -378.896 GPRESSURE: 48923500 -321.137 -362.971 108.984 -125.124 -343.637 -97.9022 91.7921 -108.224 -429.954 PRESSAVG: 48923500 -38.0887 -54.9001 -6.17568 -54.9001 87.2539 -41.4023 -6.17568 -41.4023 1.27449 GPRESSAVG: 48923500 -37.0469 -54.436 -8.15839 -55.4008 87.5245 -42.2537 -5.64558 -39.6655 1.6678 TIMING: 48923500 CPU: 94909.5, 0.0093197/step Wall: 94909.5, 0.00931969/step, 2.78685 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48923500 1927.3345 10457.1259 6900.3663 95.4799 -81307.1793 485.6801 0.0000 0.0000 24299.7041 -37141.4886 308.8038 -61441.1927 -36964.4839 309.8443 -371.9176 -364.9094 351479.0982 16.8132 17.3818 PRESSURE: 48924000 231.886 -394.879 -144.679 -394.879 272.046 -251.01 -144.679 -251.01 -200.072 GPRESSURE: 48924000 169.631 -294.555 15.2703 -308.335 306.774 -253.408 -196.692 -102.699 -123.43 PRESSAVG: 48924000 -13.2483 -58.9894 -46.785 -58.9894 -5.00629 -67.3154 -46.785 -67.3154 -18.5094 GPRESSAVG: 48924000 -13.2865 -58.0279 -44.3332 -59.7086 -4.80252 -66.0923 -47.3461 -67.0682 -18.2246 TIMING: 48924000 CPU: 94914.1, 0.00924864/step Wall: 94914.1, 0.00924865/step, 2.76432 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48924000 1884.3328 10452.7178 6874.1330 96.8748 -81682.8034 878.4119 0.0000 0.0000 24282.7287 -37213.6044 308.5881 -61496.3331 -37045.8560 309.3148 101.2864 117.6582 351624.8700 -12.2546 -12.1045 LDB: ============= START OF LOAD BALANCING ============== 94917.5 LDB: ============== END OF LOAD BALANCING =============== 94917.5 LDB: =============== DONE WITH MIGRATION ================ 94917.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94917.9 LDB: Largest compute 3083 load 0.044620 is 13.6% of average load 0.328154 LDB: Average compute 0.011223 is 3.4% of average load 0.328154 LDB: TIME 94917.9 LOAD: AVG 0.328154 MAX 0.357403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94917.9 LOAD: AVG 0.328154 MAX 0.357403 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94917.9 LOAD: AVG 0.328154 MAX 0.345835 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94917.9 LDB: =============== DONE WITH MIGRATION ================ 94917.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48924500 500.683 -278.525 -19.0165 -278.525 338.157 -114.884 -19.0165 -114.884 -135.031 GPRESSURE: 48924500 513.827 -150.841 50.8551 -176.312 320.748 -188.753 24.5559 -154.248 -45.5884 PRESSAVG: 48924500 -10.5491 -6.11352 3.34716 -6.11352 -16.9763 -31.9838 3.34716 -31.9838 15.3711 GPRESSAVG: 48924500 -9.17267 -7.33891 4.72762 -6.448 -16.8584 -31.527 2.6115 -32.3939 14.4215 TIMING: 48924500 CPU: 94918.8, 0.00924366/step Wall: 94918.8, 0.00924366/step, 2.76154 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48924500 1896.4163 10464.3582 6825.1164 97.2968 -81488.3857 692.3735 0.0000 0.0000 24244.1634 -37268.6611 308.0980 -61512.8245 -37093.4797 308.1809 234.6028 262.9954 350645.4134 -4.0514 -3.8699 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 -87.5745 -194.471 148.083 -194.471 184.704 -30.5856 148.083 -30.5856 513.01 GPRESSURE: 48925000 29.8739 -382.227 197.308 -143.081 223.836 -0.191032 302.127 -129.325 419.282 PRESSAVG: 48925000 -21.2404 -28.455 -2.75216 -28.455 52.8052 -50.5274 -2.75216 -50.5274 -4.95057 GPRESSAVG: 48925000 -21.4239 -30.0111 -2.63521 -27.427 51.9147 -51.0602 -5.29659 -50.6245 -5.22817 TIMING: 48925000 CPU: 94923.4, 0.00922871/step Wall: 94923.4, 0.00922871/step, 2.7558 hours remaining, 3950.980469 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: 48925000 1883.3988 10385.6699 6883.0983 94.5106 -81293.4035 581.5600 0.0000 0.0000 24451.2191 -37013.9467 310.7293 -61465.1658 -36831.7799 309.2878 203.3799 224.3308 350596.0093 8.8714 8.4209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48925000 PRESSURE: 48925500 -424.076 -115.574 172.94 -115.574 173.142 -213.528 172.94 -213.528 -242.678 GPRESSURE: 48925500 -232.611 -138.074 198.265 36.2594 46.0384 -365.727 35.947 -101.869 -236.2 PRESSAVG: 48925500 7.29075 -25.9763 20.0334 -25.9763 3.40523 -21.4393 20.0334 -21.4393 -22.4331 GPRESSAVG: 48925500 5.22839 -28.0816 18.1488 -26.3054 2.8266 -21.8202 18.6348 -20.9124 -21.7303 TIMING: 48925500 CPU: 94928, 0.00926759/step Wall: 94928, 0.00926759/step, 2.76612 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48925500 1954.9852 10495.4206 6928.3661 88.7276 -81380.6348 526.6203 0.0000 0.0000 24289.0126 -37097.5023 308.6679 -61386.5150 -36918.6047 310.5349 -164.5375 -140.9241 351454.2160 -3.9124 -4.5584 LDB: ============= START OF LOAD BALANCING ============== 94932.3 LDB: ============== END OF LOAD BALANCING =============== 94932.3 LDB: =============== DONE WITH MIGRATION ================ 94932.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94932.7 LDB: Largest compute 454 load 0.044798 is 13.7% of average load 0.327314 LDB: Average compute 0.011211 is 3.4% of average load 0.327314 LDB: TIME 94932.7 LOAD: AVG 0.327314 MAX 0.35448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94932.7 LOAD: AVG 0.327314 MAX 0.35448 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94932.7 LOAD: AVG 0.327314 MAX 0.344965 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94932.7 LDB: =============== DONE WITH MIGRATION ================ 94932.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48926000 24.3073 329.889 -42.1988 329.889 -546.377 93.9383 -42.1988 93.9383 259.723 GPRESSURE: 48926000 125.9 444.799 102.334 515.594 -577.747 203.067 66.2148 112.67 246.572 PRESSAVG: 48926000 31.7664 -39.0013 17.2313 -39.0013 -29.2674 30.2912 17.2313 30.2912 -2.99265 GPRESSAVG: 48926000 30.8308 -35.629 16.4919 -36.7526 -28.8827 30.1454 19.1284 29.7576 -4.35571 TIMING: 48926000 CPU: 94932.6, 0.00927805/step Wall: 94932.6, 0.00927805/step, 2.76795 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48926000 1931.3006 10465.9758 6836.8665 81.2521 -81690.3022 838.0852 0.0000 0.0000 24293.0029 -37243.8188 308.7186 -61536.8218 -37065.2730 309.9273 -87.4489 -68.4252 350283.2656 -0.1645 -0.8025 PRESSURE: 48926500 -326.697 -122.523 59.0204 -122.523 437.779 548.249 59.0204 548.249 -467.301 GPRESSURE: 48926500 -212.924 2.4282 70.605 -210.036 326.349 437.41 33.1285 614.072 -430.573 PRESSAVG: 48926500 2.14538 15.0077 -23.0636 15.0077 -30.4559 49.0332 -23.0636 49.0332 12.5827 GPRESSAVG: 48926500 0.717607 12.7406 -24.8304 14.7379 -29.7921 48.6903 -24.581 48.4575 14.1348 TIMING: 48926500 CPU: 94937.3, 0.00923554/step Wall: 94937.3, 0.00923554/step, 2.75399 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48926500 1863.1052 10429.3553 6831.4467 83.6294 -81340.9284 725.1648 0.0000 0.0000 24284.9192 -37123.3078 308.6159 -61408.2270 -36947.8684 309.6853 -118.7396 -105.7161 351947.1205 -5.2426 -4.9799 PRESSURE: 48927000 -547.577 54.7251 111.364 54.7251 -92.3406 -9.59541 111.364 -9.59541 -101.724 GPRESSURE: 48927000 -688.773 -90.13 172.391 45.2431 10.8355 -118.014 142.4 2.0326 -45.1841 PRESSAVG: 48927000 -24.818 33.3134 24.075 33.3134 47.7958 21.7194 24.075 21.7194 24.2598 GPRESSAVG: 48927000 -26.0141 33.4594 25.6088 35.3798 48.3597 21.8333 25.456 23.2876 24.1723 TIMING: 48927000 CPU: 94941.9, 0.00927466/step Wall: 94941.9, 0.00927466/step, 2.76436 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48927000 1931.8771 10436.6085 6860.4356 88.9104 -81295.7676 607.6281 0.0000 0.0000 24597.2789 -36773.0290 312.5854 -61370.3079 -36594.4435 310.8688 -247.2139 -241.0405 351416.7758 15.7459 15.5060 LDB: ============= START OF LOAD BALANCING ============== 94947.1 LDB: ============== END OF LOAD BALANCING =============== 94947.1 LDB: =============== DONE WITH MIGRATION ================ 94947.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94947.5 LDB: Largest compute 454 load 0.043513 is 13.2% of average load 0.329521 LDB: Average compute 0.011224 is 3.4% of average load 0.329521 LDB: TIME 94947.5 LOAD: AVG 0.329521 MAX 0.357346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94947.5 LOAD: AVG 0.329521 MAX 0.357346 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94947.5 LOAD: AVG 0.329521 MAX 0.346523 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94947.5 LDB: =============== DONE WITH MIGRATION ================ 94947.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48927500 166.1 222.864 30.3996 222.864 339.381 -59.9972 30.3996 -59.9972 -341.832 GPRESSURE: 48927500 172.226 71.6987 -77.1641 35.4878 373.969 -115.947 -8.02521 -210.618 -345.131 PRESSAVG: 48927500 64.9063 -38.164 34.8559 -38.164 -18.8029 -23.3388 34.8559 -23.3388 7.22418 GPRESSAVG: 48927500 66.3267 -37.256 34.2922 -38.167 -17.3878 -27.5777 35.9401 -25.4199 5.8675 TIMING: 48927500 CPU: 94946.5, 0.00929061/step Wall: 94946.5, 0.00929061/step, 2.76783 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48927500 1954.7667 10353.2668 6888.6373 93.0970 -81571.6240 745.2082 0.0000 0.0000 24346.8997 -37189.7485 309.4036 -61536.6482 -37021.9815 310.4048 54.5496 67.0209 350121.6395 17.7759 18.2688 PRESSURE: 48928000 -245.26 15.3133 -517.125 15.3133 307.87 -124.655 -517.125 -124.655 28.8649 GPRESSURE: 48928000 -156.555 -119.292 -331.641 -101.007 344.189 -189.446 -378.976 -323.083 8.0586 PRESSAVG: 48928000 -15.7974 -11.2951 32.3816 -11.2951 6.39146 -42.3375 32.3816 -42.3375 -10.0475 GPRESSAVG: 48928000 -15.8503 -10.1047 33.2384 -11.9915 5.71202 -40.8704 32.1823 -41.4182 -10.9074 TIMING: 48928000 CPU: 94951.2, 0.00924418/step Wall: 94951.2, 0.00924418/step, 2.75271 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48928000 1878.3390 10372.3911 6860.1609 101.9819 -81807.5879 1030.8510 0.0000 0.0000 24343.2042 -37220.6598 309.3566 -61563.8640 -37039.5896 309.3451 30.4915 65.2307 351801.8897 -6.4845 -7.0152 PRESSURE: 48928500 44.4203 41.3505 -179.923 41.3505 -304.622 -14.7014 -179.923 -14.7014 -306.784 GPRESSURE: 48928500 22.7209 31.2321 -44.8581 177.628 -273.237 109.233 -212.087 31.7387 -282.243 PRESSAVG: 48928500 31.8371 26.8252 81.9951 26.8252 58.329 -4.55181 81.9951 -4.55181 14.7164 GPRESSAVG: 48928500 32.5029 24.3216 81.256 26.9666 59.3532 -4.69158 83.3661 -4.12067 13.5925 TIMING: 48928500 CPU: 94955.8, 0.00926411/step Wall: 94955.8, 0.00926411/step, 2.75736 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48928500 1911.3231 10355.9231 6841.6204 85.9382 -81313.2735 686.5587 0.0000 0.0000 24095.2325 -37336.6775 306.2054 -61431.9100 -37163.5539 308.1778 -188.9952 -177.5865 352709.3200 34.9608 35.1495 LDB: ============= START OF LOAD BALANCING ============== 94961.9 LDB: ============== END OF LOAD BALANCING =============== 94961.9 LDB: =============== DONE WITH MIGRATION ================ 94961.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94962.3 LDB: Largest compute 3084 load 0.044660 is 13.6% of average load 0.328773 LDB: Average compute 0.011208 is 3.4% of average load 0.328773 LDB: TIME 94962.3 LOAD: AVG 0.328773 MAX 0.349146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94962.3 LOAD: AVG 0.328773 MAX 0.349146 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94962.3 LOAD: AVG 0.328773 MAX 0.346321 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94962.3 LDB: =============== DONE WITH MIGRATION ================ 94962.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48929000 80.7603 394.308 7.91123 394.308 -569.487 33.7067 7.91123 33.7067 286.758 GPRESSURE: 48929000 163.902 418.361 131.321 434.122 -573.05 27.4441 -78.2363 -47.43 269.189 PRESSAVG: 48929000 26.0389 59.9937 47.3263 59.9937 18.0459 54.8244 47.3263 54.8244 -4.34384 GPRESSAVG: 48929000 24.9219 61.2591 48.2245 59.0537 18.9457 54.0385 47.0674 52.6352 -4.02492 TIMING: 48929000 CPU: 94960.4, 0.00925118/step Wall: 94960.4, 0.00925118/step, 2.75223 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48929000 1968.8205 10341.9419 6882.1529 94.0705 -81675.6575 846.7396 0.0000 0.0000 24522.8740 -37019.0581 311.6399 -61541.9321 -36827.3986 309.6165 -67.3230 -46.6528 349996.1476 13.2470 13.2809 PRESSURE: 48929500 216.707 -243.089 61.4485 -243.089 45.5079 -449.537 61.4485 -449.537 381.703 GPRESSURE: 48929500 223.728 -384.379 -34.8735 -359.808 157.041 -579.54 -50.9054 -213.147 327.245 PRESSAVG: 48929500 13.623 -18.5323 17.1915 -18.5323 -42.7783 3.22997 17.1915 3.22997 -23.4424 GPRESSAVG: 48929500 15.6948 -20.117 16.8281 -19.289 -43.877 4.55115 16.7061 3.17193 -24.4329 TIMING: 48929500 CPU: 94965, 0.00922177/step Wall: 94965, 0.00922177/step, 2.7422 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48929500 1914.1613 10504.3143 6872.3486 82.8164 -81463.9715 705.8820 0.0000 0.0000 24369.7890 -37014.6598 309.6945 -61384.4488 -36825.6984 310.0114 214.6391 236.0047 350697.8077 -17.5326 -17.5384 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 -330.722 -239.35 244.419 -239.35 -138.595 -138.697 244.419 -138.697 170.349 GPRESSURE: 48930000 -269.362 -275.781 35.8266 -248.884 -65.0745 -257.803 274.032 1.80846 60.3196 PRESSAVG: 48930000 7.11551 19.4779 -3.78463 19.4779 -32.6859 -20.6091 -3.78463 -20.6091 18.6567 GPRESSAVG: 48930000 8.29345 17.7537 -4.09571 19.3181 -30.8484 -19.9027 -2.80938 -21.9086 16.4189 TIMING: 48930000 CPU: 94969.7, 0.00927188/step Wall: 94969.7, 0.00927189/step, 2.75581 hours remaining, 3950.980469 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: 48930000 1954.6509 10423.9128 6855.1235 89.7135 -81203.3277 635.5615 0.0000 0.0000 24462.8605 -36781.5050 310.8772 -61244.3655 -36602.9568 311.0129 -99.6560 -91.3723 351309.0085 -2.3046 -2.0453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48930000 PRESSURE: 48930500 48.534 158.8 120.159 158.8 -51.0764 149.898 120.159 149.898 237.77 GPRESSURE: 48930500 50.1854 66.9871 159.686 153.482 -15.8629 185.341 195.97 176.637 251.417 PRESSAVG: 48930500 -33.7395 -3.2587 8.28516 -3.2587 34.1641 -1.76964 8.28516 -1.76964 6.6302 GPRESSAVG: 48930500 -33.249 -2.55757 9.42612 -3.91204 33.7813 -1.59317 8.4766 -1.41267 6.7693 TIMING: 48930500 CPU: 94974.3, 0.00925619/step Wall: 94974.3, 0.00925619/step, 2.74986 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48930500 1927.5778 10536.8433 6884.8002 84.1997 -81498.4612 717.6309 0.0000 0.0000 24601.6688 -36745.7406 312.6412 -61347.4094 -36569.0437 312.1327 78.4093 95.2464 349460.3493 2.3516 2.4339 LDB: ============= START OF LOAD BALANCING ============== 94976.8 LDB: ============== END OF LOAD BALANCING =============== 94976.8 LDB: =============== DONE WITH MIGRATION ================ 94976.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94977.1 LDB: Largest compute 3084 load 0.042600 is 13.0% of average load 0.328137 LDB: Average compute 0.011220 is 3.4% of average load 0.328137 LDB: TIME 94977.1 LOAD: AVG 0.328137 MAX 0.351038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94977.1 LOAD: AVG 0.328137 MAX 0.351038 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94977.1 LOAD: AVG 0.328137 MAX 0.344911 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94977.1 LDB: =============== DONE WITH MIGRATION ================ 94977.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48931000 -189.038 -182.041 265.199 -182.041 -118.111 369.457 265.199 369.457 295.132 GPRESSURE: 48931000 -173.975 -293.318 116.323 -103.637 -111.092 300.363 134.845 379.452 280.728 PRESSAVG: 48931000 -38.2362 21.7187 22.993 21.7187 65.6139 3.9229 22.993 3.9229 3.24293 GPRESSAVG: 48931000 -37.635 23.8243 22.5756 22.5003 63.8966 3.77652 24.5255 4.74694 3.78855 TIMING: 48931000 CPU: 94978.9, 0.00921101/step Wall: 94978.9, 0.00921101/step, 2.73516 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48931000 1886.5421 10381.5962 6880.3421 97.7350 -81580.5977 766.0878 0.0000 0.0000 24322.0178 -37246.2765 309.0874 -61568.2943 -37067.9578 310.8946 -4.0057 -1.4463 349832.2617 10.2069 10.0167 PRESSURE: 48931500 402.535 98.7335 -99.3129 98.7335 37.1083 -90.9588 -99.3129 -90.9588 -125.595 GPRESSURE: 48931500 435.679 109.432 35.1203 171.322 48.3934 94.3629 -48.367 107.498 -133.888 PRESSAVG: 48931500 -4.54759 40.9949 -51.9113 40.9949 -20.4574 74.5392 -51.9113 74.5392 13.3233 GPRESSAVG: 48931500 -5.04074 41.2641 -52.5308 42.1442 -17.8509 74.2672 -49.2557 74.3448 13.6608 TIMING: 48931500 CPU: 94983.5, 0.00927306/step Wall: 94983.5, 0.00927306/step, 2.7523 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48931500 1902.7442 10450.2443 6815.2456 84.1923 -81398.4018 689.6286 0.0000 0.0000 24300.6873 -37155.6593 308.8163 -61456.3467 -36978.4653 309.2271 104.6830 116.7280 350243.7205 -3.8939 -3.0769 PRESSURE: 48932000 118.415 346.159 -132.25 346.159 54.3753 -200.902 -132.25 -200.902 20.884 GPRESSURE: 48932000 179.004 353.923 -242.166 336.283 79.8478 -231.849 -97.0352 -74.0114 40.1733 PRESSAVG: 48932000 -1.18843 71.8051 -7.70555 71.8051 23.3011 -8.15803 -7.70555 -8.15803 5.24238 GPRESSAVG: 48932000 0.36397 71.2696 -7.6268 70.8181 22.7005 -8.78217 -6.21948 -8.52069 3.18831 TIMING: 48932000 CPU: 94988.2, 0.00931306/step Wall: 94988.2, 0.00931306/step, 2.76288 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48932000 1933.6739 10295.2250 6811.1730 91.4028 -81176.5931 556.2961 0.0000 0.0000 24411.5383 -37077.2840 310.2250 -61488.8222 -36896.8853 309.3036 64.5580 99.6750 350415.4542 9.1183 8.7509 LDB: ============= START OF LOAD BALANCING ============== 94991.6 LDB: ============== END OF LOAD BALANCING =============== 94991.6 LDB: =============== DONE WITH MIGRATION ================ 94991.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94992 LDB: Largest compute 454 load 0.043631 is 13.3% of average load 0.327908 LDB: Average compute 0.011225 is 3.4% of average load 0.327908 LDB: TIME 94992 LOAD: AVG 0.327908 MAX 0.350412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 94992 LOAD: AVG 0.327908 MAX 0.350412 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 94992 LOAD: AVG 0.327908 MAX 0.345538 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 94992 LDB: =============== DONE WITH MIGRATION ================ 94992 Info: useSync: 1 useProxySync: 0 PRESSURE: 48932500 -460.487 194.575 503.547 194.575 162.768 -78.6748 503.547 -78.6748 27.434 GPRESSURE: 48932500 -407.443 298.206 505.216 185.282 53.6921 -43.6278 252.751 -1.52585 132.604 PRESSAVG: 48932500 -20.0395 68.7421 0.927538 68.7421 -14.6268 30.5125 0.927538 30.5125 -7.39051 GPRESSAVG: 48932500 -21.472 68.9584 1.67082 69.2743 -13.9051 31.4897 -0.979437 30.4494 -6.35388 TIMING: 48932500 CPU: 94992.8, 0.00929509/step Wall: 94992.8, 0.00929509/step, 2.75625 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48932500 1873.2322 10428.9707 6889.4163 82.0713 -81073.3879 422.6887 0.0000 0.0000 24506.8433 -36870.1654 311.4362 -61377.0087 -36683.2517 309.6844 -90.0948 -73.7157 350739.4720 -14.0189 -13.9103 PRESSURE: 48933000 41.962 203.935 -272.114 203.935 -46.0876 54.8183 -272.114 54.8183 202.302 GPRESSURE: 48933000 94.4914 167.936 -144.689 10.6948 -71.9037 11.8755 -168.165 48.8152 132.238 PRESSAVG: 48933000 22.1197 64.9763 13.436 64.9763 -18 -22.0303 13.436 -22.0303 -0.772439 GPRESSAVG: 48933000 21.0162 65.153 13.2502 65.2173 -18.3531 -20.7469 12.6281 -25.3264 0.663524 TIMING: 48933000 CPU: 94997.5, 0.0093053/step Wall: 94997.5, 0.0093053/step, 2.75799 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48933000 1839.6089 10553.1728 6865.5286 92.5360 -81283.1825 741.3867 0.0000 0.0000 24368.4882 -36822.4614 309.6779 -61190.9496 -36638.1384 311.5428 66.0587 51.6084 351672.1250 1.1157 1.1089 PRESSURE: 48933500 -0.270814 -85.7645 -212.873 -85.7645 -476.774 329.475 -212.873 329.475 211.365 GPRESSURE: 48933500 -17.6227 -25.512 -191.652 -1.15389 -363.619 290.472 -240.584 388.015 183.342 PRESSAVG: 48933500 -18.7478 18.3674 -93.5389 18.3674 12.4185 38.3402 -93.5389 38.3402 24.5022 GPRESSAVG: 48933500 -17.9963 18.7805 -93.6638 19.2601 12.3297 37.7099 -93.7852 39.8041 23.8698 TIMING: 48933500 CPU: 95002.1, 0.00929535/step Wall: 95002.1, 0.00929535/step, 2.75375 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48933500 1846.2167 10572.3166 6902.9865 84.6378 -81329.0701 656.2432 0.0000 0.0000 24376.5521 -36890.1171 309.7804 -61266.6693 -36713.4449 310.4773 -88.5602 -65.9665 351512.1782 6.0576 6.0678 LDB: ============= START OF LOAD BALANCING ============== 95006.5 LDB: ============== END OF LOAD BALANCING =============== 95006.5 LDB: =============== DONE WITH MIGRATION ================ 95006.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95006.8 LDB: Largest compute 3083 load 0.044727 is 13.7% of average load 0.327225 LDB: Average compute 0.011166 is 3.4% of average load 0.327225 LDB: TIME 95006.8 LOAD: AVG 0.327225 MAX 0.352835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95006.8 LOAD: AVG 0.327225 MAX 0.352835 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95006.9 LOAD: AVG 0.327225 MAX 0.344995 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95006.9 LDB: =============== DONE WITH MIGRATION ================ 95006.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48934000 171.341 -153.514 -280.471 -153.514 -218.872 -199.555 -280.471 -199.555 640.006 GPRESSURE: 48934000 255.394 -158.391 -280.42 -319.312 -177.447 116.349 -176.11 -171.723 484.601 PRESSAVG: 48934000 42.6912 38.1965 -26.9367 38.1965 10.0228 77.3998 -26.9367 77.3998 2.98903 GPRESSAVG: 48934000 42.7485 39.1621 -28.1115 35.8076 10.3636 77.239 -25.8536 76.0992 4.11962 TIMING: 48934000 CPU: 95006.8, 0.00932112/step Wall: 95006.8, 0.00932112/step, 2.76009 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48934000 1868.0789 10462.5393 6828.4984 87.6900 -81424.4812 684.7970 0.0000 0.0000 24480.2945 -37012.5832 311.0988 -61492.8776 -36835.3429 310.9441 197.4918 187.5159 351231.5402 18.5677 19.0772 PRESSURE: 48934500 -9.08803 -402.436 75.1269 -402.436 329.244 162.773 75.1269 162.773 144.943 GPRESSURE: 48934500 70.2781 -299.161 -69.0981 -304.269 291.589 143.455 239.881 153.991 189.993 PRESSAVG: 48934500 -17.8838 1.55172 -0.369895 1.55173 21.8331 108.937 -0.369895 108.937 -28.4641 GPRESSAVG: 48934500 -17.9977 1.82764 -1.06774 1.61468 21.3547 107.402 1.18092 111.68 -28.1929 TIMING: 48934500 CPU: 95011.4, 0.00921916/step Wall: 95011.4, 0.00921916/step, 2.72862 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48934500 1898.9815 10343.8676 6872.7508 84.9150 -81763.1509 832.9160 0.0000 0.0000 24589.6335 -37140.0866 312.4883 -61729.7201 -36956.8083 310.6183 155.0331 183.9535 350433.8801 -8.1716 -8.2787 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 -188.264 88.0981 -213.313 88.0981 320.099 395.468 -213.313 395.468 -276.951 GPRESSURE: 48935000 -71.0094 107.325 -104.755 90.3374 246.184 310.214 0.0131632 415.638 -276.725 PRESSAVG: 48935000 -50.4331 17.7253 -23.8238 17.7253 39.761 56.7089 -23.8238 56.7089 51.9496 GPRESSAVG: 48935000 -48.6586 19.737 -21.9965 18.08 38.5749 56.7059 -27.4474 55.7015 51.0063 TIMING: 48935000 CPU: 95016, 0.00925266/step Wall: 95016, 0.00925266/step, 2.73725 hours remaining, 3950.980469 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: 48935000 1889.0187 10513.5713 6881.8022 94.9409 -81583.8779 783.9262 0.0000 0.0000 24439.3900 -36981.2286 310.5789 -61420.6187 -36802.7072 309.7051 -48.3719 -33.8504 351104.0683 13.7592 13.6409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48935000 LDB: ============= START OF LOAD BALANCING ============== 95021.3 LDB: ============== END OF LOAD BALANCING =============== 95021.3 LDB: =============== DONE WITH MIGRATION ================ 95021.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95021.7 LDB: Largest compute 798 load 0.042251 is 12.8% of average load 0.329218 LDB: Average compute 0.011255 is 3.4% of average load 0.329218 LDB: TIME 95021.7 LOAD: AVG 0.329218 MAX 0.355807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95021.7 LOAD: AVG 0.329218 MAX 0.355807 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95021.7 LOAD: AVG 0.329218 MAX 0.346418 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95021.7 LDB: =============== DONE WITH MIGRATION ================ 95021.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48935500 -154.021 -30.05 199.089 -30.05 -590.495 -232.133 199.089 -232.133 -334.366 GPRESSURE: 48935500 -44.9998 76.8626 -34.7673 -8.38816 -537.958 -130.746 129.575 -147.57 -453.201 PRESSAVG: 48935500 7.50871 -18.5554 -16.2079 -18.5554 -52.0776 36.3754 -16.2079 36.3754 0.345465 GPRESSAVG: 48935500 5.54687 -20.2352 -15.4432 -18.7224 -49.2773 37.2279 -17.3176 37.2188 0.0167333 TIMING: 48935500 CPU: 95020.7, 0.00934374/step Wall: 95020.7, 0.00934374/step, 2.76289 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48935500 1978.7408 10519.2354 6863.1644 92.8146 -81517.0048 633.1223 0.0000 0.0000 24559.2687 -36870.6586 312.1024 -61429.9273 -36684.8951 310.4757 -359.6272 -345.3864 349497.9218 -14.7411 -14.5712 PRESSURE: 48936000 153.416 252.277 227.429 252.277 326.012 -270.03 227.429 -270.03 -359.577 GPRESSURE: 48936000 114.01 42.205 141.379 86.2494 332.87 -209.551 15.0269 -219.415 -255.195 PRESSAVG: 48936000 1.79977 4.69633 -11.5614 4.69633 20.3702 50.2718 -11.5614 50.2718 -16.2192 GPRESSAVG: 48936000 3.28587 5.49103 -11.5099 2.25503 20.059 51.6319 -9.87213 48.9187 -16.9076 TIMING: 48936000 CPU: 95025.4, 0.00929716/step Wall: 95025.4, 0.00929716/step, 2.74783 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48936000 1911.1055 10508.0415 6852.7044 71.7126 -81274.9713 452.4756 0.0000 0.0000 24526.1692 -36952.7624 311.6818 -61478.9316 -36771.0356 310.7290 39.9504 63.8949 350766.8787 1.9836 2.1458 PRESSURE: 48936500 -22.9197 -203.502 93.4206 -203.502 31.4 282.156 93.4206 282.156 163.993 GPRESSURE: 48936500 93.213 -274.418 138.75 -37.4126 -46.1427 258.85 51.8037 179.012 219.948 PRESSAVG: 48936500 -52.811 7.59011 2.46185 7.59012 27.3787 26.1387 2.46185 26.1387 -10.9006 GPRESSAVG: 48936500 -52.7935 7.24292 3.06814 11.0877 27.1608 25.1261 1.82579 26.414 -10.3338 TIMING: 48936500 CPU: 95030, 0.00935459/step Wall: 95030, 0.00935459/step, 2.7635 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48936500 1966.3952 10473.8267 6856.9700 91.6204 -81524.9081 668.6934 0.0000 0.0000 24649.4429 -36817.9594 313.2483 -61467.4023 -36635.9795 310.7430 57.4910 89.0059 350326.9118 -12.1110 -11.9889 LDB: ============= START OF LOAD BALANCING ============== 95036.2 LDB: ============== END OF LOAD BALANCING =============== 95036.2 LDB: =============== DONE WITH MIGRATION ================ 95036.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95036.6 LDB: Largest compute 590 load 0.045624 is 13.9% of average load 0.329221 LDB: Average compute 0.011268 is 3.4% of average load 0.329221 LDB: TIME 95036.6 LOAD: AVG 0.329221 MAX 0.354704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95036.6 LOAD: AVG 0.329221 MAX 0.354704 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95036.6 LOAD: AVG 0.329221 MAX 0.346961 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95036.6 LDB: =============== DONE WITH MIGRATION ================ 95036.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48937000 94.3994 58.5952 -200.701 58.5952 -53.2362 154.066 -200.701 154.066 -113.304 GPRESSURE: 48937000 128.137 345.244 -194.408 -31.1516 -9.27053 152.647 -149.58 54.9371 -87.8021 PRESSAVG: 48937000 2.66619 -40.7864 37.8932 -40.7864 12.5878 16.0242 37.8932 16.0242 -16.4658 GPRESSAVG: 48937000 0.858307 -41.6986 38.6973 -38.9272 12.0159 16.1275 39.7406 17.6064 -16.4412 TIMING: 48937000 CPU: 95034.7, 0.00939453/step Wall: 95034.7, 0.00939453/step, 2.77399 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48937000 1909.8929 10522.7689 6934.7332 94.7243 -81610.8186 813.2620 0.0000 0.0000 24386.1506 -36949.2867 309.9024 -61335.4373 -36776.3705 310.7935 -24.0470 10.3548 348734.1655 -0.4039 -1.1890 PRESSURE: 48937500 -342.806 160.693 -147.274 160.693 -85.7365 99.5641 -147.274 99.5641 291.136 GPRESSURE: 48937500 -319.666 157.436 -241.725 202.275 -97.423 48.1311 -3.75857 91.6254 239.25 PRESSAVG: 48937500 -64.0466 13.7353 -36.3166 13.7353 5.00927 31.1171 -36.3166 31.1171 3.44001 GPRESSAVG: 48937500 -64.6391 13.5737 -36.0711 12.7995 4.60745 31.4863 -36.2675 29.7159 3.73063 TIMING: 48937500 CPU: 95039.4, 0.00927515/step Wall: 95039.4, 0.00927514/step, 2.73746 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48937500 1891.9453 10461.8318 6859.4937 79.6675 -81386.6775 691.9200 0.0000 0.0000 24353.9669 -37047.8523 309.4934 -61401.8192 -36881.2988 310.2565 -45.8022 -59.2795 349496.3734 -18.5324 -18.7670 PRESSURE: 48938000 -207.177 -32.7582 95.9415 -32.7582 482.026 -300.68 95.9415 -300.68 181.961 GPRESSURE: 48938000 -73.3528 -61.3306 234.694 12.4287 372.839 -40.5532 -84.5208 -387.56 240.841 PRESSAVG: 48938000 -13.4962 -38.41 12.5485 -38.41 24.2605 8.56426 12.5485 8.56426 18.523 GPRESSAVG: 48938000 -13.9867 -40.2565 12.986 -38.8321 23.731 9.70587 12.7693 7.94723 17.1839 TIMING: 48938000 CPU: 95044, 0.00921595/step Wall: 95044, 0.00921595/step, 2.71871 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48938000 1871.3125 10461.2858 6799.5900 86.4073 -81352.8550 567.4936 0.0000 0.0000 24387.1832 -37179.5826 309.9155 -61566.7658 -36994.9783 310.2926 152.2700 180.1092 349918.5184 9.7624 8.9761 PRESSURE: 48938500 -75.511 -217.145 315.517 -217.145 11.0528 -129.212 315.517 -129.212 156.795 GPRESSURE: 48938500 -46.5526 118.14 327.126 57.6773 54.6217 -182.213 257.631 21.1074 126.197 PRESSAVG: 48938500 -34.0825 45.4678 12.103 45.4678 61.3645 -9.11031 12.103 -9.11031 9.32339 GPRESSAVG: 48938500 -31.6457 48.6831 12.6543 46.548 61.9606 -8.72404 11.9958 -8.43073 10.2901 TIMING: 48938500 CPU: 95048.6, 0.00918028/step Wall: 95048.6, 0.00918028/step, 2.70691 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48938500 1961.0165 10397.5218 6902.4952 104.3298 -81523.3727 622.1327 0.0000 0.0000 24460.4897 -37075.3870 310.8471 -61535.8767 -36896.2438 310.3342 30.7790 44.7553 350434.2235 12.2018 13.5350 LDB: ============= START OF LOAD BALANCING ============== 95051 LDB: ============== END OF LOAD BALANCING =============== 95051 LDB: =============== DONE WITH MIGRATION ================ 95051 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95051.4 LDB: Largest compute 798 load 0.044148 is 13.4% of average load 0.328560 LDB: Average compute 0.011201 is 3.4% of average load 0.328560 LDB: TIME 95051.4 LOAD: AVG 0.32856 MAX 0.350063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95051.4 LOAD: AVG 0.32856 MAX 0.350063 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95051.4 LOAD: AVG 0.32856 MAX 0.345428 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95051.4 LDB: =============== DONE WITH MIGRATION ================ 95051.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48939000 206.944 -279.986 25.2339 -279.986 86.8503 -130.563 25.2339 -130.563 -507.838 GPRESSURE: 48939000 239.284 -201.718 217.459 -347.024 90.8226 -102.977 123.091 16.5154 -479.513 PRESSAVG: 48939000 54.1832 -9.03648 3.09062 -9.03648 20.2325 -10.8167 3.09062 -10.8167 -4.78103 GPRESSAVG: 48939000 51.265 -10.0827 3.2786 -8.78471 20.1529 -9.6135 3.82126 -10.492 -4.25901 TIMING: 48939000 CPU: 95053.2, 0.00924483/step Wall: 95053.2, 0.00924484/step, 2.72466 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48939000 1935.9428 10451.6979 6953.3797 94.3384 -81099.7950 507.1440 0.0000 0.0000 24164.6556 -36992.6366 307.0876 -61157.2922 -36831.0151 309.1863 -71.3478 -49.8020 349361.2922 23.2116 22.3863 PRESSURE: 48939500 444.042 270.946 -106.355 270.946 398.2 -174.718 -106.355 -174.718 -125.473 GPRESSURE: 48939500 492.856 283.024 -257.891 163.933 329.717 -119.461 45.015 -136.448 -54.5869 PRESSAVG: 48939500 57.6567 -7.95226 58.8361 -7.95226 -46.0758 76.2102 58.8361 76.2102 -7.37018 GPRESSAVG: 48939500 55.7341 -7.7187 60.041 -8.86494 -46.8734 75.8193 58.7181 74.9517 -6.40212 TIMING: 48939500 CPU: 95057.8, 0.00922976/step Wall: 95057.8, 0.00922976/step, 2.71893 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48939500 1907.7689 10565.4989 6897.4276 77.9147 -81461.1981 581.5058 0.0000 0.0000 24217.1763 -37213.9059 307.7550 -61431.0822 -37041.1901 309.3783 238.9232 255.9954 348627.3229 1.4036 0.8195 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 442.731 -63.8573 46.6187 -63.8573 49.8312 -347.825 46.6187 -347.825 -358.724 GPRESSURE: 48940000 265.619 29.3673 81.4981 -43.3343 177.781 -378.918 225.183 -209.627 -256.014 PRESSAVG: 48940000 19.9277 70.1585 32.4234 70.1585 -6.4495 -26.6815 32.4234 -26.6815 16.5544 GPRESSAVG: 48940000 18.8328 67.6275 33.5512 70.1236 -4.8423 -27.4435 32.4141 -27.1105 15.5467 TIMING: 48940000 CPU: 95062.6, 0.0094997/step Wall: 95062.6, 0.0094997/step, 2.79713 hours remaining, 3950.980469 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: 48940000 1914.5488 10475.3533 6895.8823 99.8550 -81314.9209 573.5939 0.0000 0.0000 24363.3526 -36992.3350 309.6127 -61355.6876 -36807.6770 310.2196 44.6128 62.4619 349941.2294 10.0109 9.8457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48940000 LDB: ============= START OF LOAD BALANCING ============== 95065.9 LDB: ============== END OF LOAD BALANCING =============== 95065.9 LDB: =============== DONE WITH MIGRATION ================ 95065.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95066.3 LDB: Largest compute 454 load 0.047943 is 14.6% of average load 0.329261 LDB: Average compute 0.011254 is 3.4% of average load 0.329261 LDB: TIME 95066.3 LOAD: AVG 0.329261 MAX 0.360334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95066.3 LOAD: AVG 0.329261 MAX 0.360334 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95066.3 LOAD: AVG 0.329261 MAX 0.347075 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95066.3 LDB: =============== DONE WITH MIGRATION ================ 95066.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48940500 52.1688 -2.01371 -112.325 -2.01371 303.068 -94.1705 -112.325 -94.1705 396.441 GPRESSURE: 48940500 -58.7618 -7.31507 7.01212 59.7067 615.057 -76.1721 -132.899 -54.9262 282.332 PRESSAVG: 48940500 -17.262 41.257 -13.272 41.257 5.46887 -61.7543 -13.272 -61.7543 -23.9355 GPRESSAVG: 48940500 -16.0694 39.8589 -12.0773 39.7969 5.17856 -60.44 -13.4835 -60.7958 -22.9211 TIMING: 48940500 CPU: 95067.2, 0.00927015/step Wall: 95067.2, 0.00927015/step, 2.72826 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48940500 1913.6186 10498.6344 6847.0080 96.4118 -81435.0791 677.8236 0.0000 0.0000 24125.3940 -37276.1888 306.5886 -61401.5828 -37100.9452 309.4349 250.5591 279.5422 348949.7734 -11.9095 -11.2706 PRESSURE: 48941000 -808.991 -48.4648 -351.036 -48.4648 -496.352 -264.519 -351.036 -264.519 -861.12 GPRESSURE: 48941000 -642.406 -95.4179 -374.323 55.7594 -516.938 -168.059 -442.136 -533.287 -925.55 PRESSAVG: 48941000 -12.9141 41.7415 13.7228 41.7415 -23.8317 -15.5698 13.7228 -15.5698 4.96283 GPRESSAVG: 48941000 -12.4454 41.0321 12.5559 39.9714 -26.0373 -17.161 12.7858 -16.0902 4.65458 TIMING: 48941000 CPU: 95071.8, 0.00923468/step Wall: 95071.8, 0.00923467/step, 2.71653 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48941000 1950.0016 10381.4307 6873.9057 89.4450 -81165.0082 394.1942 0.0000 0.0000 24268.8331 -37207.1980 308.4115 -61476.0311 -37038.2186 309.0219 -722.1545 -694.9647 351820.2584 -10.5943 -11.2760 PRESSURE: 48941500 -183.228 228.252 -124.884 228.252 292.47 225.031 -124.884 225.031 222.194 GPRESSURE: 48941500 -76.6795 160.553 81.5743 153.829 251.237 228.311 54.8345 340.633 255.046 PRESSAVG: 48941500 22.7686 10.6449 38.2373 10.6449 13.0563 18.0262 38.2373 18.0262 12.7332 GPRESSAVG: 48941500 22.9874 11.3421 39.3228 11.2539 13.0911 19.1197 37.1345 19.6018 11.2832 TIMING: 48941500 CPU: 95076.4, 0.0092416/step Wall: 95076.4, 0.00924161/step, 2.71729 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48941500 1895.3598 10276.5852 6848.3475 78.0247 -81409.8743 665.7803 0.0000 0.0000 24251.4358 -37394.3411 308.1904 -61645.7769 -37217.8137 308.2694 110.4788 143.2011 349018.2676 16.1860 15.7872 LDB: ============= START OF LOAD BALANCING ============== 95080.8 LDB: ============== END OF LOAD BALANCING =============== 95080.8 LDB: =============== DONE WITH MIGRATION ================ 95080.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95081.1 LDB: Largest compute 3083 load 0.042704 is 13.0% of average load 0.328995 LDB: Average compute 0.011247 is 3.4% of average load 0.328995 LDB: TIME 95081.1 LOAD: AVG 0.328995 MAX 0.355287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95081.1 LOAD: AVG 0.328995 MAX 0.355287 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95081.1 LOAD: AVG 0.328995 MAX 0.346641 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95081.1 LDB: =============== DONE WITH MIGRATION ================ 95081.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48942000 100.933 -143.94 -368.825 -143.94 -195.841 525.853 -368.825 525.853 87.1922 GPRESSURE: 48942000 107.894 -112.675 -263.647 -151.056 -220.43 510.911 -334.999 268.026 179.812 PRESSAVG: 48942000 52.5789 36.0775 35.7227 36.0775 -28.5514 19.813 35.7227 19.813 -2.63781 GPRESSAVG: 48942000 53.0425 35.3359 35.5746 34.9043 -28.2108 21.4502 35.4709 19.7064 -1.56708 TIMING: 48942000 CPU: 95081.1, 0.00931794/step Wall: 95081.1, 0.00931794/step, 2.73844 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48942000 1912.6926 10608.1731 6930.5868 103.1651 -81452.5083 604.0640 0.0000 0.0000 24194.7817 -37099.0449 307.4704 -61293.8265 -36926.4409 309.3968 -2.5717 22.4253 348396.9432 7.1299 7.7549 PRESSURE: 48942500 -305.799 -0.136983 380.849 -0.136983 -18.1785 -392.915 380.849 -392.915 286.941 GPRESSURE: 48942500 -185.789 -70.8881 174.891 -104.761 73.4406 -460.119 333.003 -397.836 209.226 PRESSAVG: 48942500 40.4538 -18.4347 2.77584 -18.4347 -8.34028 39.0097 2.77584 39.0097 1.60329 GPRESSAVG: 48942500 40.7288 -18.6618 1.86265 -16.2411 -8.64904 38.3641 2.11474 41.0455 0.819996 TIMING: 48942500 CPU: 95085.7, 0.00925164/step Wall: 95085.7, 0.00925164/step, 2.71767 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48942500 1944.1475 10403.1710 6888.5241 91.5341 -81570.0708 560.5330 0.0000 0.0000 24327.9385 -37354.2226 309.1626 -61682.1611 -37181.6488 310.1382 -12.3453 32.2924 349465.1055 11.2389 10.9666 PRESSURE: 48943000 -5.46914 261.505 -109.597 261.505 -407.619 -87.1306 -109.597 -87.1306 -38.1896 GPRESSURE: 48943000 20.7327 198.453 -343.1 361.073 -204.221 -267.428 8.30508 -115.701 -136.268 PRESSAVG: 48943000 -49.4867 34.5604 -5.45757 34.5604 -4.83091 -43.2651 -5.45757 -43.2651 18.6429 GPRESSAVG: 48943000 -48.779 34.8735 -7.56348 32.2003 -3.54196 -40.8936 -5.33677 -44.5967 19.1021 TIMING: 48943000 CPU: 95090.4, 0.00931327/step Wall: 95090.4, 0.00931327/step, 2.73448 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48943000 1883.4251 10411.8804 6861.5970 95.7771 -81672.0000 682.4518 0.0000 0.0000 24452.9545 -37283.9141 310.7513 -61736.8686 -37110.1976 309.2760 -150.4261 -106.5853 348448.6730 -11.8916 -11.0730 LDB: ============= START OF LOAD BALANCING ============== 95095.6 LDB: ============== END OF LOAD BALANCING =============== 95095.6 LDB: =============== DONE WITH MIGRATION ================ 95095.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95096 LDB: Largest compute 454 load 0.046601 is 14.1% of average load 0.330388 LDB: Average compute 0.011286 is 3.4% of average load 0.330388 LDB: TIME 95096 LOAD: AVG 0.330388 MAX 0.358379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95096 LOAD: AVG 0.330388 MAX 0.358379 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95096 LOAD: AVG 0.330388 MAX 0.347936 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95096 LDB: =============== DONE WITH MIGRATION ================ 95096 Info: useSync: 1 useProxySync: 0 PRESSURE: 48943500 227.345 165.127 129.671 165.127 446.799 -90.927 129.671 -90.927 225.235 GPRESSURE: 48943500 140.659 9.51513 188.414 152.346 587.368 -184.927 270.977 -102.439 266.627 PRESSAVG: 48943500 30.0432 14.7247 -14.4209 14.7247 -50.177 15.8429 -14.4209 15.8429 -12.4636 GPRESSAVG: 48943500 29.6083 14.9301 -13.3184 15.4653 -49.4466 15.2041 -14.4267 16.5579 -12.098 TIMING: 48943500 CPU: 95095, 0.00934309/step Wall: 95095, 0.00934309/step, 2.74194 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48943500 1893.4713 10360.4431 6892.4626 97.2879 -81791.9891 690.6647 0.0000 0.0000 24308.6546 -37549.0049 308.9175 -61857.6595 -37378.7238 308.4661 299.7929 331.5512 348500.0521 -10.8658 -10.6454 PRESSURE: 48944000 -228.955 230.753 -84.9333 230.753 432.114 -85.9419 -84.9333 -85.9419 66.7894 GPRESSURE: 48944000 -295.021 332.146 -95.7349 164.417 433.792 -130.754 -154.475 -74.7176 157.548 PRESSAVG: 48944000 56.2819 3.38243 -65.4385 3.38243 -49.8724 21.8299 -65.4385 21.8299 0.217738 GPRESSAVG: 48944000 59.3232 2.91462 -64.2434 3.90213 -49.887 19.4414 -66.6372 24.0648 0.709102 TIMING: 48944000 CPU: 95099.7, 0.00922956/step Wall: 95099.7, 0.00922956/step, 2.70734 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48944000 1944.2242 10398.1338 6865.4592 95.6682 -81834.0853 657.5351 0.0000 0.0000 24283.0647 -37590.0002 308.5923 -61873.0649 -37407.6336 308.1672 89.9827 98.7728 348400.6419 2.2091 3.3818 PRESSURE: 48944500 454.632 -321.266 26.0635 -321.266 -175.349 -365.742 26.0635 -365.742 -284.966 GPRESSURE: 48944500 412.866 -147.967 -88.6112 -264.602 -170.156 -337.211 123.331 -241.941 -175.252 PRESSAVG: 48944500 36.3946 39.3632 -10.9664 39.3632 -61.8225 21.6644 -10.9664 21.6644 -6.14328 GPRESSAVG: 48944500 36.6204 39.2852 -11.8759 40.2841 -61.091 22.6052 -9.43345 18.3411 -7.5323 TIMING: 48944500 CPU: 95104.3, 0.00924491/step Wall: 95104.3, 0.00924491/step, 2.71056 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48944500 1964.7579 10323.8785 6848.4600 85.2450 -81636.0072 561.1937 0.0000 0.0000 24263.3551 -37589.1169 308.3419 -61852.4721 -37415.8790 309.1757 -1.8945 22.4859 348931.7571 -10.5237 -10.6677 LDB: ============= START OF LOAD BALANCING ============== 95110.4 LDB: ============== END OF LOAD BALANCING =============== 95110.4 LDB: =============== DONE WITH MIGRATION ================ 95110.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95110.8 LDB: Largest compute 3083 load 0.043554 is 13.2% of average load 0.330086 LDB: Average compute 0.011262 is 3.4% of average load 0.330086 LDB: TIME 95110.8 LOAD: AVG 0.330086 MAX 0.353374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95110.8 LOAD: AVG 0.330086 MAX 0.353374 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95110.8 LOAD: AVG 0.330086 MAX 0.347704 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95110.8 LDB: =============== DONE WITH MIGRATION ================ 95110.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48945000 WRITING COORDINATES TO RESTART FILE AT STEP 48945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48945000 285.185 82.2764 -85.3631 82.2764 -861.004 -349.004 -85.3631 -349.004 -350.405 GPRESSURE: 48945000 266.439 77.2501 -141.034 133.492 -735.637 -369.514 11.4228 -320.581 -334.993 PRESSAVG: 48945000 53.5984 42.7281 -9.80716 42.7281 -42.7529 -61.6166 -9.80716 -61.6167 -12.8573 GPRESSAVG: 48945000 54.2317 42.5262 -9.05482 42.1248 -42.4469 -62.4883 -12.0671 -58.9439 -13.5417 TIMING: 48945000 CPU: 95108.9, 0.00927443/step Wall: 95108.9, 0.00927443/step, 2.71792 hours remaining, 3950.980469 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: 48945000 1886.9917 10423.1197 6893.6702 94.0143 -81397.1881 461.5996 0.0000 0.0000 24241.7817 -37396.0109 308.0677 -61637.7926 -37213.8392 309.2285 -308.7412 -268.0638 348815.9871 -0.6706 -0.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48945000 PRESSURE: 48945500 -55.488 120.28 130.864 120.28 458.823 135.536 130.864 135.536 1314.31 GPRESSURE: 48945500 10.8564 148.515 157.857 253.528 404.882 45.6821 180.896 31.2062 1327.66 PRESSAVG: 48945500 16.7957 43.0871 0.447326 43.0871 -28.6174 -61.4208 0.447326 -61.4208 46.1896 GPRESSAVG: 48945500 18.1722 40.7512 3.74123 42.1992 -28.6991 -61.6035 1.82844 -62.8909 44.3731 TIMING: 48945500 CPU: 95113.5, 0.00923831/step Wall: 95113.5, 0.00923831/step, 2.70605 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48945500 1893.2800 10340.4635 6898.1324 83.8750 -81540.3374 747.7542 0.0000 0.0000 24639.9269 -36936.9053 313.1274 -61576.8322 -36755.0753 309.8970 572.5480 581.1326 348613.5180 11.4560 11.2821 PRESSURE: 48946000 -440.509 66.077 12.4553 66.077 -594.336 371.938 12.4553 371.938 580.73 GPRESSURE: 48946000 -294.812 -3.69025 106.508 4.34061 -708.077 442.174 43.6638 277.109 621.387 PRESSAVG: 48946000 53.5155 7.55866 -54.1016 7.55866 -71.1176 -34.8608 -54.1016 -34.8608 -6.54452 GPRESSAVG: 48946000 54.3629 7.39986 -54.2181 6.06973 -70.5201 -34.8481 -53.5146 -35.7245 -4.9179 TIMING: 48946000 CPU: 95118.2, 0.00926278/step Wall: 95118.2, 0.00926278/step, 2.71194 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48946000 1904.3255 10461.1660 6901.5568 87.7575 -81260.4293 445.5623 0.0000 0.0000 24206.5066 -37253.5547 307.6194 -61460.0613 -37072.5748 310.1460 -151.3719 -127.1673 347690.2778 -8.0489 -7.0250 PRESSURE: 48946500 -52.103 -148.99 97.6223 -148.99 -50.7162 314.124 97.6223 314.124 250.5 GPRESSURE: 48946500 128.275 35.2265 135.238 -54.1279 -203.505 262.157 121.911 450.697 258.875 PRESSAVG: 48946500 58.1117 54.6753 52.2603 54.6753 -50.7261 2.83718 52.2603 2.83718 -6.36674 GPRESSAVG: 48946500 59.1626 56.0443 53.5029 55.6711 -51.9911 3.69404 54.6759 5.4144 -6.05148 TIMING: 48946500 CPU: 95122.8, 0.00924095/step Wall: 95122.8, 0.00924095/step, 2.70426 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48946500 1919.2726 10390.3799 6882.0707 87.5399 -81291.3390 615.3063 0.0000 0.0000 24434.9606 -36961.8091 310.5227 -61396.7697 -36783.0524 310.1218 49.2270 61.2149 349011.4254 0.3396 0.3733 LDB: ============= START OF LOAD BALANCING ============== 95125.2 LDB: ============== END OF LOAD BALANCING =============== 95125.2 LDB: =============== DONE WITH MIGRATION ================ 95125.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95125.6 LDB: Largest compute 3083 load 0.043613 is 13.2% of average load 0.329598 LDB: Average compute 0.011268 is 3.4% of average load 0.329598 LDB: TIME 95125.6 LOAD: AVG 0.329598 MAX 0.358783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95125.6 LOAD: AVG 0.329598 MAX 0.358783 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95125.6 LOAD: AVG 0.329598 MAX 0.347314 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95125.6 LDB: =============== DONE WITH MIGRATION ================ 95125.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48947000 -25.0363 5.87101 119.36 5.87101 -175.947 -11.4722 119.36 -11.4722 -142.577 GPRESSURE: 48947000 -71.235 -29.1576 154.084 -58.45 -39.6945 65.4486 60.4233 -0.303435 -120.814 PRESSAVG: 48947000 87.8989 -22.787 28.1115 -22.787 -44.7132 -10.2947 28.1115 -10.2947 16.7288 GPRESSAVG: 48947000 87.5233 -24.0625 28.875 -24.2267 -45.1933 -10.0334 25.8894 -13.1577 15.7689 TIMING: 48947000 CPU: 95127.4, 0.00926793/step Wall: 95127.4, 0.00926793/step, 2.71087 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48947000 1912.3588 10431.4296 6909.8172 88.1598 -81344.5861 547.8244 0.0000 0.0000 24305.3352 -37149.6610 308.8754 -61454.9963 -36976.5615 310.3471 -114.5203 -77.2477 349477.5703 19.9715 19.3663 PRESSURE: 48947500 -509.684 141.952 -53.7154 141.952 -509.494 -64.696 -53.7154 -64.696 -528.506 GPRESSURE: 48947500 -451.82 -97.3098 -110.988 165.168 -518.692 39.9828 -227.628 -186.14 -542.713 PRESSAVG: 48947500 28.2619 -30.937 -10.6712 -30.937 -55.4203 -0.0863338 -10.6712 -0.0863337 6.62128 GPRESSAVG: 48947500 28.9572 -26.4928 -11.4445 -31.6916 -56.5192 0.511335 -11.4305 -0.854995 6.45171 TIMING: 48947500 CPU: 95132.1, 0.00927649/step Wall: 95132.1, 0.00927649/step, 2.71208 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48947500 1907.5148 10350.0219 6851.6102 96.4831 -81431.4451 502.2972 0.0000 0.0000 24541.0655 -37182.4525 311.8711 -61723.5179 -36994.3960 309.9648 -515.8945 -504.4083 350361.5205 -6.8457 -7.0368 PRESSURE: 48948000 -306.121 -129.301 -43.0144 -129.301 -874.204 -131.02 -43.0144 -131.02 -335.311 GPRESSURE: 48948000 -432.201 -79.0901 -31.1397 -185.87 -732.792 -73.3813 160.95 -28.4534 -305.939 PRESSAVG: 48948000 14.0673 14.4949 -9.69869 14.4949 6.58645 -62.8793 -9.69869 -62.8793 0.425256 GPRESSAVG: 48948000 14.6806 15.5221 -9.66434 14.336 7.00182 -62.6797 -9.06748 -61.953 1.32022 TIMING: 48948000 CPU: 95136.7, 0.00927447/step Wall: 95136.7, 0.00927447/step, 2.71021 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48948000 1919.3015 10498.5805 6860.8882 86.7795 -81316.1477 385.7136 0.0000 0.0000 24398.0253 -37166.8591 310.0533 -61564.8844 -36990.4110 310.0710 -505.2116 -490.3106 350435.5441 7.0263 7.6675 LDB: ============= START OF LOAD BALANCING ============== 95140.1 LDB: ============== END OF LOAD BALANCING =============== 95140.1 LDB: =============== DONE WITH MIGRATION ================ 95140.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95140.5 LDB: Largest compute 3083 load 0.046428 is 14.1% of average load 0.328144 LDB: Average compute 0.011220 is 3.4% of average load 0.328144 LDB: TIME 95140.5 LOAD: AVG 0.328144 MAX 0.348036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95140.5 LOAD: AVG 0.328144 MAX 0.348036 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95140.5 LOAD: AVG 0.328144 MAX 0.345936 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95140.5 LDB: =============== DONE WITH MIGRATION ================ 95140.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48948500 204.085 436.037 -262.509 436.037 142.991 -205.054 -262.509 -205.054 546.741 GPRESSURE: 48948500 219.986 334.458 -268.977 452.337 117.944 -306.21 -75.7486 -84.7438 578.614 PRESSAVG: 48948500 42.7525 2.8721 20.2272 2.8721 -29.6124 7.41804 20.2272 7.41804 9.72237 GPRESSAVG: 48948500 44.2307 2.51981 18.4644 3.05671 -30.8575 7.3555 20.8586 7.68665 9.77529 TIMING: 48948500 CPU: 95141.3, 0.00924838/step Wall: 95141.3, 0.00924838/step, 2.7013 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48948500 1833.9873 10366.8623 6868.4887 93.1803 -81610.4991 629.4702 0.0000 0.0000 24411.1221 -37407.3883 310.2197 -61818.5104 -37231.0221 308.6388 297.9388 305.5148 350275.9363 7.6208 7.7162 PRESSURE: 48949000 332.314 -100.297 12.5742 -100.297 207.059 -170.6 12.5742 -170.6 760.718 GPRESSURE: 48949000 420.885 103.6 118.282 -7.23425 256.549 -192.548 -18.916 -172.87 692.276 PRESSAVG: 48949000 42.0085 41.6331 -16.1519 41.6331 -53.9691 8.79045 -16.1519 8.79045 -25.1162 GPRESSAVG: 48949000 41.7142 42.1948 -16.685 42.5205 -54.0118 7.56016 -15.5545 6.91897 -23.7148 TIMING: 48949000 CPU: 95146, 0.00927423/step Wall: 95146, 0.00927423/step, 2.70756 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48949000 1900.6011 10386.4596 6888.1699 85.9543 -81517.8546 786.7815 0.0000 0.0000 24403.1779 -37066.7103 310.1188 -61469.8883 -36886.7493 309.3993 433.3635 456.5701 348700.2101 -12.3589 -12.0041 PRESSURE: 48949500 -369.24 -126.43 -326.45 -126.43 -610.514 -225.077 -326.45 -225.077 -80.3251 GPRESSURE: 48949500 -286.633 0.671701 -195.42 -162.199 -482.608 -153.522 -62.1961 -87.8186 -268.344 PRESSAVG: 48949500 34.5806 -11.3978 70.6047 -11.3978 -15.784 8.07361 70.6047 8.07361 4.11733 GPRESSAVG: 48949500 33.5763 -10.7322 69.2876 -11.6188 -13.3719 9.03828 69.0682 7.43003 5.58271 TIMING: 48949500 CPU: 95150.6, 0.00928522/step Wall: 95150.6, 0.00928522/step, 2.70948 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48949500 1908.6694 10428.8691 6907.5076 84.8221 -81066.3515 277.2896 0.0000 0.0000 24511.2346 -36947.9590 311.4920 -61459.1936 -36768.8625 310.6563 -353.3598 -345.8618 349990.0666 7.6380 8.5957 LDB: ============= START OF LOAD BALANCING ============== 95154.9 LDB: ============== END OF LOAD BALANCING =============== 95154.9 LDB: =============== DONE WITH MIGRATION ================ 95154.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95155.3 LDB: Largest compute 3083 load 0.045493 is 13.8% of average load 0.329145 LDB: Average compute 0.011244 is 3.4% of average load 0.329145 LDB: TIME 95155.3 LOAD: AVG 0.329145 MAX 0.357728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95155.3 LOAD: AVG 0.329145 MAX 0.357728 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95155.3 LOAD: AVG 0.329145 MAX 0.346953 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95155.3 LDB: =============== DONE WITH MIGRATION ================ 95155.3 Info: useSync: 1 useProxySync: 0 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 -329.06 65.1233 -50.4266 65.1233 -302.048 27.2732 -50.4266 27.2732 -367.188 GPRESSURE: 48950000 -360.196 89.7777 2.38225 -69.4603 -264.25 -200.599 -271.099 -33.205 -390.585 PRESSAVG: 48950000 58.162 13.5717 51.8262 13.5717 -96.2788 1.83202 51.8262 1.83202 -32.962 GPRESSAVG: 48950000 57.7868 10.2058 51.3813 14.91 -95.5397 1.53987 49.8119 -0.424257 -31.8985 TIMING: 48950000 CPU: 95155.3, 0.00935061/step Wall: 95155.3, 0.00935061/step, 2.72726 hours remaining, 3950.980469 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: 48950000 1915.2892 10450.9926 6913.0101 91.1058 -81430.1554 498.0460 0.0000 0.0000 24541.5453 -37020.1663 311.8772 -61561.7117 -36845.4865 310.1403 -332.7653 -338.3437 349604.5412 -23.6929 -23.2171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48950000 PRESSURE: 48950500 343.212 -265.464 -147.168 -265.464 -254.991 -225.463 -147.168 -225.463 438.822 GPRESSURE: 48950500 319.942 -224.212 -89.2563 -642.745 -107.659 -319.274 -47.0522 -218.744 385.68 PRESSAVG: 48950500 31.5275 28.1684 47.5464 28.1684 9.86384 10.1378 47.5464 10.1378 4.82213 GPRESSAVG: 48950500 32.5316 27.6632 46.7285 30.2779 8.1309 10.4521 48.9584 10.4186 3.95847 TIMING: 48950500 CPU: 95159.9, 0.00926512/step Wall: 95159.9, 0.00926512/step, 2.70104 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48950500 1877.6322 10428.3357 6915.1285 100.0053 -81583.9223 569.3595 0.0000 0.0000 24503.6663 -37189.7947 311.3958 -61693.4610 -37003.4819 310.2036 175.6811 199.3212 348690.3821 15.4045 14.8737 PRESSURE: 48951000 -559.265 -164.44 314.006 -164.44 -71.3849 22.0621 314.006 22.0621 -29.634 GPRESSURE: 48951000 -457.776 -290.8 176.431 -303.884 -152.516 80.4978 322.308 -101.035 -2.03335 PRESSAVG: 48951000 27.2667 4.14401 21.9161 4.14401 -55.6313 53.7282 21.9161 53.7282 -24.3018 GPRESSAVG: 48951000 26.9581 3.89242 20.7759 4.46223 -55.4812 54.5458 23.6603 52.9885 -23.8415 TIMING: 48951000 CPU: 95164.5, 0.00924721/step Wall: 95164.5, 0.00924721/step, 2.69453 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48951000 1852.1298 10355.9326 6887.5339 92.4916 -81436.6289 406.4801 0.0000 0.0000 24478.5446 -37363.5164 311.0765 -61842.0610 -37187.4087 309.1831 -220.0946 -204.1083 349796.5653 -17.5555 -17.4549 LDB: ============= START OF LOAD BALANCING ============== 95169.8 LDB: ============== END OF LOAD BALANCING =============== 95169.8 LDB: =============== DONE WITH MIGRATION ================ 95169.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95170.1 LDB: Largest compute 3083 load 0.044082 is 13.4% of average load 0.329026 LDB: Average compute 0.011243 is 3.4% of average load 0.329026 LDB: TIME 95170.1 LOAD: AVG 0.329026 MAX 0.351219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95170.1 LOAD: AVG 0.329026 MAX 0.351219 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95170.1 LOAD: AVG 0.329026 MAX 0.346712 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95170.2 LDB: =============== DONE WITH MIGRATION ================ 95170.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48951500 0.530956 154.485 -50.4571 154.485 344.527 12.7607 -50.4571 12.7607 355.245 GPRESSURE: 48951500 58.0558 68.7579 109.185 440.535 421.211 148.882 -156.883 -31.7297 370.011 PRESSAVG: 48951500 -15.1088 -68.5914 24.1475 -68.5914 25.8126 -6.98207 24.1475 -6.98207 -5.27247 GPRESSAVG: 48951500 -16.4061 -69.6182 24.3847 -68.245 27.07 -7.79385 22.7264 -6.55737 -6.23058 TIMING: 48951500 CPU: 95169.2, 0.0092699/step Wall: 95169.2, 0.0092699/step, 2.69986 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48951500 1927.8082 10490.7482 6884.6851 90.1847 -81680.2535 737.1962 0.0000 0.0000 24565.1417 -36984.4895 312.1770 -61549.6312 -36804.3753 309.6407 233.4341 283.0924 348048.4810 1.8104 1.4778 PRESSURE: 48952000 159.364 -23.7852 36.991 -23.7852 384.676 -309.147 36.991 -309.147 97.5863 GPRESSURE: 48952000 304.453 -17.2284 -77.5554 -96.3043 396.094 -276.9 -67.5212 -111.137 -66.8456 PRESSAVG: 48952000 65.4423 41.8465 -11.1654 41.8465 -19.333 -13.9154 -11.1654 -13.9154 1.89986 GPRESSAVG: 48952000 65.4623 42.3155 -9.88905 39.9277 -19.984 -15.0477 -10.8414 -12.646 0.698076 TIMING: 48952000 CPU: 95173.8, 0.00926405/step Wall: 95173.8, 0.00926405/step, 2.69687 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48952000 1892.4600 10527.4143 6872.2643 67.6425 -81765.1893 877.8787 0.0000 0.0000 24398.8612 -37128.6684 310.0639 -61527.5296 -36960.0690 310.7897 213.8752 211.2338 348696.5407 16.0030 15.3921 PRESSURE: 48952500 221.578 -9.40682 190.586 -9.40682 67.0488 33.6985 190.586 33.6985 -498.333 GPRESSURE: 48952500 166.602 20.3083 162.769 20.4153 113.594 100.638 85.6043 -72.3037 -340.721 PRESSAVG: 48952500 53.892 -40.1383 -16.3382 -40.1383 -10.6713 -43.0083 -16.3382 -43.0083 -3.05771 GPRESSAVG: 48952500 54.0385 -41.2223 -16.9149 -41.0273 -11.5713 -43.2064 -16.0375 -44.2103 -0.211915 TIMING: 48952500 CPU: 95178.4, 0.00922578/step Wall: 95178.4, 0.00922578/step, 2.68445 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48952500 1907.7183 10389.3910 6895.4733 93.0576 -81461.6127 690.7623 0.0000 0.0000 24250.7075 -37234.5027 308.1811 -61485.2102 -37059.4921 309.3774 -69.9021 -20.1751 349438.2795 13.3877 14.0851 LDB: ============= START OF LOAD BALANCING ============== 95184.6 LDB: ============== END OF LOAD BALANCING =============== 95184.6 LDB: =============== DONE WITH MIGRATION ================ 95184.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95184.9 LDB: Largest compute 3083 load 0.047280 is 14.4% of average load 0.328738 LDB: Average compute 0.011248 is 3.4% of average load 0.328738 LDB: TIME 95184.9 LOAD: AVG 0.328738 MAX 0.348464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95185 LOAD: AVG 0.328738 MAX 0.348464 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95185 LOAD: AVG 0.328738 MAX 0.346553 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95185 LDB: =============== DONE WITH MIGRATION ================ 95185 Info: useSync: 1 useProxySync: 0 PRESSURE: 48953000 -345.957 -144.886 -225.165 -144.886 119.712 -15.3648 -225.165 -15.3648 302.73 GPRESSURE: 48953000 -275.146 -153.647 -129.375 -284.257 86.1391 13.258 -224.516 27.6522 397.969 PRESSAVG: 48953000 -18.5682 -42.8788 -9.1919 -42.8788 -10.621 26.312 -9.1919 26.312 2.59396 GPRESSAVG: 48953000 -16.8007 -43.5524 -7.58533 -42.7156 -10.8535 26.7601 -6.47685 26.8817 2.80827 TIMING: 48953000 CPU: 95183.1, 0.0092788/step Wall: 95183.1, 0.0092788/step, 2.69858 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48953000 1903.7143 10322.2555 6832.1238 100.2046 -81107.1406 498.1464 0.0000 0.0000 24282.0857 -37168.6103 308.5799 -61450.6960 -36993.2659 308.5290 25.4950 69.6540 349806.2049 -8.8651 -8.2820 PRESSURE: 48953500 -341.361 66.2317 -332.804 66.2317 -611.222 -131.965 -332.804 -131.965 -428.118 GPRESSURE: 48953500 -152.529 -11.7992 -340.379 23.5219 -587.427 -261.647 -327.665 -103.649 -547.117 PRESSAVG: 48953500 -24.1631 -9.63801 -39.0692 -9.63801 23.1112 24.5503 -39.0692 24.5503 -31.7161 GPRESSAVG: 48953500 -25.6849 -9.88995 -38.0927 -12.034 22.7267 25.8766 -40.7644 27.1832 -31.9547 TIMING: 48953500 CPU: 95187.7, 0.0092115/step Wall: 95187.7, 0.0092115/step, 2.67773 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48953500 1944.6705 10503.4478 6939.6894 79.4794 -80903.1265 393.8408 0.0000 0.0000 24311.1922 -36730.8063 308.9498 -61041.9985 -36557.0545 310.3222 -460.2337 -429.0242 351573.6929 -10.9227 -11.6376 PRESSURE: 48954000 534.447 108.105 -220.98 108.105 -15.8564 -287.375 -220.98 -287.375 -281.606 GPRESSURE: 48954000 440.034 60.4205 -118.359 210.913 145.96 -303.743 -123.693 -500.241 -254.501 PRESSAVG: 48954000 -16.8776 0.351206 -13.0661 0.351206 -23.6996 7.40797 -13.0661 7.40797 -12.7529 GPRESSAVG: 48954000 -15.9906 -0.563802 -12.0135 2.65723 -22.9533 7.29491 -12.0866 9.28935 -12.6161 TIMING: 48954000 CPU: 95192.3, 0.00918913/step Wall: 95192.3, 0.00918913/step, 2.66995 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48954000 1904.2841 10630.1266 6927.1291 86.7294 -81185.7957 564.4013 0.0000 0.0000 24491.2944 -36581.8309 311.2386 -61073.1252 -36407.9316 312.0722 78.9947 110.4978 350763.3504 -17.7767 -17.1866 PRESSURE: 48954500 -590.163 -108.752 11.8498 -108.752 -176.308 -363.346 11.8498 -363.346 -387.221 GPRESSURE: 48954500 -632.621 -117.765 50.4014 -16.8862 46.2299 -487.001 18.1663 -238.404 -473.905 PRESSAVG: 48954500 -13.295 -29.9033 35.2496 -29.9033 -17.1698 -13.0926 35.2496 -13.0926 10.4065 GPRESSAVG: 48954500 -12.8458 -28.5868 33.2007 -30.5992 -16.0119 -14.594 35.6739 -11.5501 8.66156 TIMING: 48954500 CPU: 95196.8, 0.0091923/step Wall: 95196.8, 0.0091923/step, 2.6696 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48954500 1930.9803 10405.1588 6893.6140 79.4497 -81391.8846 608.1517 0.0000 0.0000 24426.6153 -37047.9148 310.4166 -61474.5301 -36865.5920 311.3843 -384.5638 -353.4319 351243.5144 -6.6861 -6.7321 LDB: ============= START OF LOAD BALANCING ============== 95199.3 LDB: ============== END OF LOAD BALANCING =============== 95199.3 LDB: =============== DONE WITH MIGRATION ================ 95199.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95199.7 LDB: Largest compute 3084 load 0.041689 is 12.7% of average load 0.328707 LDB: Average compute 0.011203 is 3.4% of average load 0.328707 LDB: TIME 95199.7 LOAD: AVG 0.328707 MAX 0.350457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95199.7 LOAD: AVG 0.328707 MAX 0.350457 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95199.7 LOAD: AVG 0.328707 MAX 0.346409 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95199.7 LDB: =============== DONE WITH MIGRATION ================ 95199.7 Info: useSync: 1 useProxySync: 0 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 -504.787 40.3214 322.007 40.3214 -55.3611 161.036 322.007 161.036 -589.081 GPRESSURE: 48955000 -480.925 -42.7733 313.277 23.3676 19.016 271 74.483 191.907 -568.121 PRESSAVG: 48955000 -43.2567 -53.9822 26.5272 -53.9822 3.09613 44.7157 26.5272 44.7157 1.75492 GPRESSAVG: 48955000 -42.2075 -54.3731 25.0944 -52.8867 3.38011 43.7161 28.8362 43.5861 2.63065 TIMING: 48955000 CPU: 95201.5, 0.00926478/step Wall: 95201.5, 0.00926478/step, 2.68936 hours remaining, 3950.980469 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: 48955000 1923.3058 10489.5877 6908.5606 98.4367 -81363.9811 445.4109 0.0000 0.0000 24530.6000 -36968.0794 311.7381 -61498.6794 -36800.5823 310.4017 -383.0763 -343.3434 350589.2341 -12.8019 -12.0656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48955000 PRESSURE: 48955500 -524.058 -241.945 -238.101 -241.945 -335.784 -71.6113 -238.101 -71.6113 -688.237 GPRESSURE: 48955500 -477.552 -232.242 -146.37 -387.506 -260.346 48.0569 -192.781 -117.973 -671.6 PRESSAVG: 48955500 -45.9539 32.0122 57.4841 32.0122 102.027 30.1684 57.4841 30.1684 -11.3742 GPRESSAVG: 48955500 -46.718 32.231 58.0457 29.7068 101.423 31.1396 57.6655 30.4533 -11.7087 TIMING: 48955500 CPU: 95206.1, 0.00927462/step Wall: 95206.1, 0.00927462/step, 2.69093 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48955500 1904.9466 10392.9224 6879.3853 86.8317 -81193.3071 421.2275 0.0000 0.0000 24279.5520 -37228.4416 308.5477 -61507.9936 -37042.8539 310.0783 -516.0263 -469.8327 351180.0172 14.8998 14.3320 PRESSURE: 48956000 413.594 -319.52 -125.234 -319.52 374.144 12.277 -125.234 12.277 88.2955 GPRESSURE: 48956000 460.463 -355.656 -176.802 -201.371 485.999 -30.1222 -86.4504 13.6684 69.2228 PRESSAVG: 48956000 -39.0854 32.045 20.9669 32.045 38.1609 -30.5364 20.9669 -30.5364 5.15508 GPRESSAVG: 48956000 -41.2935 31.5511 20.8905 34.0684 38.665 -33.9647 20.2573 -30.6773 6.32245 TIMING: 48956000 CPU: 95210.7, 0.00922681/step Wall: 95210.7, 0.00922681/step, 2.67578 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48956000 1945.0206 10322.9147 6923.1033 93.3707 -81548.8995 786.1570 0.0000 0.0000 24308.5693 -37169.7640 308.9165 -61478.3333 -37001.7174 309.6030 292.0112 338.5614 349165.7078 1.4102 1.2313 LDB: ============= START OF LOAD BALANCING ============== 95214.1 LDB: ============== END OF LOAD BALANCING =============== 95214.1 LDB: =============== DONE WITH MIGRATION ================ 95214.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95214.5 LDB: Largest compute 454 load 0.043911 is 13.3% of average load 0.330068 LDB: Average compute 0.011249 is 3.4% of average load 0.330068 LDB: TIME 95214.5 LOAD: AVG 0.330068 MAX 0.35975 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95214.5 LOAD: AVG 0.330068 MAX 0.35975 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95214.5 LOAD: AVG 0.330068 MAX 0.347526 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95214.5 LDB: =============== DONE WITH MIGRATION ================ 95214.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48956500 86.4712 415.94 67.1852 415.94 56.2492 -26.4844 67.1852 -26.4844 328.763 GPRESSURE: 48956500 168.008 240.511 143.589 152.92 168.414 -87.4808 135.856 32.3814 212.883 PRESSAVG: 48956500 23.0427 8.59537 -5.78832 8.59537 -46.8144 48.979 -5.78832 48.979 12.3711 GPRESSAVG: 48956500 23.2959 8.13254 -6.5033 7.29183 -49.3509 49.8566 -5.54508 48.9527 12.7444 TIMING: 48956500 CPU: 95215.4, 0.00924428/step Wall: 95215.4, 0.00924427/step, 2.67956 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48956500 1890.6976 10324.5102 6878.8027 86.7633 -81415.2892 629.2358 0.0000 0.0000 24392.4329 -37212.8467 309.9822 -61605.2797 -37030.1880 309.3866 157.1613 183.1016 348625.1088 -3.8002 -4.4369 PRESSURE: 48957000 115.478 -387.822 81.0819 -387.822 86.0868 40.7468 81.0819 40.7468 -22.6995 GPRESSURE: 48957000 173.692 -307.288 69.257 -145.759 80.7608 -157.171 0.984568 137.926 -69.7515 PRESSAVG: 48957000 -41.4038 -19.6359 -12.8919 -19.6359 67.0671 36.6506 -12.8919 36.6506 -6.78427 GPRESSAVG: 48957000 -41.7494 -18.682 -15.3311 -19.3786 67.1015 36.8622 -15.2335 36.7037 -7.7958 TIMING: 48957000 CPU: 95220, 0.00921383/step Wall: 95220, 0.00921383/step, 2.66945 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48957000 1898.9566 10493.4091 6892.4653 96.9928 -81285.4321 644.8102 0.0000 0.0000 24447.9929 -36810.8052 310.6883 -61258.7981 -36640.2332 309.8631 59.6218 61.5670 349547.9967 6.2930 5.8521 PRESSURE: 48957500 -384.183 41.7788 115.446 41.7788 -637.911 47.2178 115.446 47.2178 443.622 GPRESSURE: 48957500 -389.013 150.603 34.0737 3.58029 -625.506 92.2402 219.572 163.306 535.568 PRESSAVG: 48957500 -75.3042 -50.1253 -27.8201 -50.1253 31.2303 -30.3835 -27.8201 -30.3835 -24.8484 GPRESSAVG: 48957500 -75.6726 -48.3123 -27.2664 -50.2261 30.7778 -30.3748 -28.0075 -29.213 -25.3056 TIMING: 48957500 CPU: 95224.6, 0.00925575/step Wall: 95224.6, 0.00925575/step, 2.68031 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48957500 1912.1121 10475.0331 6922.0845 90.2046 -81239.6016 494.1413 0.0000 0.0000 24482.9817 -36863.0444 311.1329 -61346.0261 -36687.9999 311.1923 -192.8243 -159.6503 350704.4538 -22.9741 -23.4001 LDB: ============= START OF LOAD BALANCING ============== 95228.9 LDB: ============== END OF LOAD BALANCING =============== 95228.9 LDB: =============== DONE WITH MIGRATION ================ 95228.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95229.3 LDB: Largest compute 458 load 0.043038 is 13.1% of average load 0.327824 LDB: Average compute 0.011228 is 3.4% of average load 0.327824 LDB: TIME 95229.3 LOAD: AVG 0.327824 MAX 0.351529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95229.3 LOAD: AVG 0.327824 MAX 0.351529 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95229.3 LOAD: AVG 0.327824 MAX 0.344574 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95229.3 LDB: =============== DONE WITH MIGRATION ================ 95229.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48958000 -229.678 -282.52 -187.189 -282.52 -3.80075 -25.0005 -187.189 -25.0005 -100.145 GPRESSURE: 48958000 -196.075 -145.201 -261.733 -152.737 -35.251 -63.6396 -224.861 -65.5032 -71.1642 PRESSAVG: 48958000 -40.7955 -23.0112 12.4131 -23.0112 65.4182 3.84425 12.4131 3.84425 21.645 GPRESSAVG: 48958000 -40.382 -22.8396 12.9429 -23.5399 62.5153 3.5064 11.1835 2.67272 21.1824 TIMING: 48958000 CPU: 95229.2, 0.00922926/step Wall: 95229.2, 0.00922926/step, 2.67136 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48958000 1938.8119 10470.9035 6903.3305 87.4881 -81242.2777 747.6260 0.0000 0.0000 24266.1638 -36827.9540 308.3776 -61094.1178 -36657.9935 311.3929 -111.2082 -100.8300 352595.7835 15.4226 14.4386 PRESSURE: 48958500 157.32 174.94 110.149 174.94 723.569 -69.6673 110.149 -69.6673 727.143 GPRESSURE: 48958500 274.126 428.063 40.4205 93.2118 655.758 69.1625 296.384 1.07986 700.833 PRESSAVG: 48958500 -12.393 -2.74102 37.2321 -2.74102 -11.9697 55.8079 37.2321 55.8079 44.7422 GPRESSAVG: 48958500 -13.2381 -2.01176 36.8835 -2.7755 -12.2899 56.1235 37.4282 56.7101 45.3318 TIMING: 48958500 CPU: 95233.8, 0.0092035/step Wall: 95233.8, 0.0092035/step, 2.66262 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48958500 1864.5049 10425.9595 6863.8743 80.7627 -81489.5873 699.6564 0.0000 0.0000 24481.3767 -37073.4528 311.1125 -61554.8295 -36896.7605 310.3606 536.0109 543.5724 350435.7483 6.7932 6.6013 PRESSURE: 48959000 481.7 -172.171 244.198 -172.171 160.771 -102.954 244.198 -102.954 -432.67 GPRESSURE: 48959000 423.956 -325.693 189.045 -172.805 58.3178 -175.922 65.8983 -76.929 -185.619 PRESSAVG: 48959000 13.9067 25.8849 61.44 25.8849 3.03729 16.9197 61.44 16.9197 -14.6321 GPRESSAVG: 48959000 13.7386 26.2489 60.4016 23.1542 3.60444 16.2251 57.9141 16.4597 -14.0893 TIMING: 48959000 CPU: 95238.4, 0.00919667/step Wall: 95238.4, 0.00919667/step, 2.65937 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48959000 1898.0462 10450.6782 6932.0046 93.1689 -81198.0989 581.0715 0.0000 0.0000 24442.1906 -36800.9390 310.6145 -61243.1296 -36627.6950 310.7795 69.9336 98.8849 351403.1149 0.7706 1.0846 LDB: ============= START OF LOAD BALANCING ============== 95243.6 LDB: ============== END OF LOAD BALANCING =============== 95243.6 LDB: =============== DONE WITH MIGRATION ================ 95243.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95244 LDB: Largest compute 454 load 0.045084 is 13.7% of average load 0.328666 LDB: Average compute 0.011215 is 3.4% of average load 0.328666 LDB: TIME 95244 LOAD: AVG 0.328666 MAX 0.352217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95244 LOAD: AVG 0.328666 MAX 0.352217 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95244 LOAD: AVG 0.328666 MAX 0.345973 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95244 LDB: =============== DONE WITH MIGRATION ================ 95244 Info: useSync: 1 useProxySync: 0 PRESSURE: 48959500 68.2473 -314.29 204.19 -314.29 -373.484 183.619 204.19 183.619 -298.42 GPRESSURE: 48959500 -36.3333 -508.57 169.959 -170.747 -394.845 192.737 251.185 14.4326 -146.738 PRESSAVG: 48959500 10.0457 -44.2166 -32.2051 -44.2166 -13.4954 27.5948 -32.2051 27.5948 -2.79833 GPRESSAVG: 48959500 9.76788 -44.2079 -32.1064 -46.1882 -12.1116 29.1378 -32.006 25.7979 -3.05974 TIMING: 48959500 CPU: 95243, 0.00928975/step Wall: 95243, 0.00928975/step, 2.68499 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48959500 1954.0527 10525.0787 6919.8487 83.5267 -81028.2781 303.0496 0.0000 0.0000 24372.7323 -36869.9894 309.7319 -61242.7217 -36698.8549 311.5266 -201.2190 -192.6388 350282.6058 -2.0827 -1.8011 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 -185.358 -111.519 -191.421 -111.519 -543.622 57.0598 -191.421 57.0598 -195.66 GPRESSURE: 48960000 -144.996 -21.589 -38.0684 -268.942 -380.89 181.114 -469.904 -76.6562 -344.483 PRESSAVG: 48960000 20.6835 27.1888 -22.7221 27.1888 -15.278 1.60408 -22.7221 1.60408 -44.6967 GPRESSAVG: 48960000 21.3527 26.7508 -22.8074 26.7439 -13.8172 1.55654 -23.1717 2.86698 -44.8527 TIMING: 48960000 CPU: 95247.7, 0.00933734/step Wall: 95247.7, 0.00933734/step, 2.69745 hours remaining, 3950.980469 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: 48960000 1919.3821 10487.2505 6945.1764 94.0789 -81337.9866 633.0235 0.0000 0.0000 24353.3770 -36905.6983 309.4859 -61259.0753 -36737.1506 310.2587 -308.2135 -290.1230 350172.8982 -13.0971 -12.4391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48960000 PRESSURE: 48960500 327.307 88.9531 104.875 88.9531 366.919 356.98 104.875 356.98 -52.2867 GPRESSURE: 48960500 345.214 37.9986 -9.56223 17.5137 441.29 429.968 140.085 365.365 -21.4914 PRESSAVG: 48960500 40.4268 12.477 -47.1007 12.477 -57.5771 8.23898 -47.1007 8.23899 -6.0689 GPRESSAVG: 48960500 41.7648 13.9261 -48.084 13.3922 -57.9705 8.58342 -47.7993 7.23159 -7.90046 TIMING: 48960500 CPU: 95252.3, 0.00923339/step Wall: 95252.3, 0.00923339/step, 2.66614 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48960500 1818.2768 10495.9292 6916.4967 90.6940 -81320.1109 682.5812 0.0000 0.0000 24562.2088 -36753.9242 312.1397 -61316.1330 -36567.4113 310.9307 213.9798 255.0042 350757.1272 -7.7397 -8.0354 LDB: ============= START OF LOAD BALANCING ============== 95258.5 LDB: ============== END OF LOAD BALANCING =============== 95258.5 LDB: =============== DONE WITH MIGRATION ================ 95258.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95258.9 LDB: Largest compute 454 load 0.044912 is 13.7% of average load 0.328678 LDB: Average compute 0.011187 is 3.4% of average load 0.328678 LDB: TIME 95258.9 LOAD: AVG 0.328678 MAX 0.359406 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95258.9 LOAD: AVG 0.328678 MAX 0.359406 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95258.9 LOAD: AVG 0.328678 MAX 0.346495 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95258.9 LDB: =============== DONE WITH MIGRATION ================ 95258.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48961000 -589.239 -325.454 290.295 -325.454 157.802 233.605 290.295 233.605 77.5357 GPRESSURE: 48961000 -422.532 -292.416 324.183 -213.62 178.983 59.6441 319.856 208.151 -34.3735 PRESSAVG: 48961000 -6.71053 -6.85552 -20.5474 -6.85552 -37.7268 40.5618 -20.5474 40.5618 15.1097 GPRESSAVG: 48961000 -8.48736 -7.38567 -22.6184 -7.84008 -37.274 37.7623 -19.7699 40.9017 13.7951 TIMING: 48961000 CPU: 95257, 0.00936729/step Wall: 95257, 0.00936729/step, 2.70351 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48961000 1823.0324 10430.8358 6902.2292 88.9374 -81556.4192 825.3331 0.0000 0.0000 24469.5307 -37016.5206 310.9620 -61486.0513 -36845.3087 310.2238 -117.9671 -92.6407 349744.9096 -9.7759 -10.6554 PRESSURE: 48961500 -248.6 99.089 -91.5729 99.089 -238.655 -45.4267 -91.5729 -45.4267 -433.168 GPRESSURE: 48961500 -249.963 -98.6504 -120.124 95.3036 -149.777 -77.3481 -17.5371 -259.952 -455.518 PRESSAVG: 48961500 18.7734 -18.6919 0.180452 -18.6919 -35.0151 68.6664 0.180452 68.6664 -15.8681 GPRESSAVG: 48961500 19.5078 -19.7437 -0.460382 -17.5581 -35.7865 70.3329 1.52393 70.5603 -17.77 TIMING: 48961500 CPU: 95261.7, 0.00929987/step Wall: 95261.7, 0.00929987/step, 2.68275 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48961500 1909.4466 10348.1633 6970.6776 82.8722 -81053.4778 442.5471 0.0000 0.0000 24138.5607 -37161.2103 306.7560 -61299.7710 -36990.6441 309.3685 -306.8074 -285.0860 350907.1927 -10.7032 -11.3495 PRESSURE: 48962000 278.371 186.325 -410.644 186.325 278.375 -80.4483 -410.644 -80.4483 426.759 GPRESSURE: 48962000 306.017 321.564 -372.671 -105.391 444.867 -5.05908 -202.743 64.3366 333.738 PRESSAVG: 48962000 -39.6068 44.3722 -8.90043 44.3722 16.0371 70.2133 -8.90043 70.2133 4.02121 GPRESSAVG: 48962000 -38.9889 44.9248 -7.87033 44.0753 15.4082 71.4694 -6.57849 71.8615 4.67722 TIMING: 48962000 CPU: 95266.3, 0.00922534/step Wall: 95266.3, 0.00922534/step, 2.65997 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48962000 1903.7517 10321.5019 6845.4946 93.0679 -81564.8511 740.6770 0.0000 0.0000 24469.3833 -37190.9746 310.9601 -61660.3580 -37028.9013 309.5654 327.8349 361.5408 349334.0432 -6.5162 -6.3011 PRESSURE: 48962500 -499.078 -452.362 -143.072 -452.362 254.698 324.371 -143.072 324.371 -422.748 GPRESSURE: 48962500 -557.165 -571.156 -9.01544 -379.2 319.219 227.83 84.341 259.455 -372.245 PRESSAVG: 48962500 -24.4413 48.3806 7.108 48.3806 -18.9467 -16.2221 7.108 -16.2221 -8.16718 GPRESSAVG: 48962500 -23.3923 47.9695 8.61321 48.9623 -19.0813 -15.7379 4.8174 -16.8259 -7.83882 TIMING: 48962500 CPU: 95270.9, 0.00927146/step Wall: 95270.9, 0.00927146/step, 2.67198 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48962500 1900.9650 10385.3270 6906.1868 101.8032 -81290.8196 429.7766 0.0000 0.0000 24438.8541 -37127.9071 310.5721 -61566.7612 -36945.1199 310.5854 -222.3761 -203.3971 349812.6018 -17.1850 -16.7708 LDB: ============= START OF LOAD BALANCING ============== 95273.4 LDB: ============== END OF LOAD BALANCING =============== 95273.4 LDB: =============== DONE WITH MIGRATION ================ 95273.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95273.7 LDB: Largest compute 3083 load 0.047558 is 14.4% of average load 0.329783 LDB: Average compute 0.011244 is 3.4% of average load 0.329783 LDB: TIME 95273.8 LOAD: AVG 0.329783 MAX 0.352846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95273.8 LOAD: AVG 0.329783 MAX 0.352846 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95273.8 LOAD: AVG 0.329783 MAX 0.347295 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95273.8 LDB: =============== DONE WITH MIGRATION ================ 95273.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48963000 -406.13 44.7426 252.885 44.7426 389.759 -22.5939 252.885 -22.5939 213.858 GPRESSURE: 48963000 -277.544 141.948 322.076 132.966 381.18 -75.4981 179.419 -133.576 178.233 PRESSAVG: 48963000 -29.7781 -9.62376 62.6572 -9.62376 6.06867 -20.8854 62.6572 -20.8854 2.44528 GPRESSAVG: 48963000 -29.355 -9.44722 62.5853 -11.5174 4.53844 -22.8531 62.4784 -19.7316 1.27771 TIMING: 48963000 CPU: 95275.5, 0.00924683/step Wall: 95275.5, 0.00924683/step, 2.6636 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48963000 1903.1232 10374.0193 6918.8134 107.4829 -81464.6300 568.3342 0.0000 0.0000 24219.4513 -37373.4057 307.7839 -61592.8569 -37192.0040 308.5661 65.8291 93.9567 349481.7562 -7.0880 -7.8463 PRESSURE: 48963500 315.24 114.846 -104.331 114.846 72.1505 432.685 -104.331 432.685 350.472 GPRESSURE: 48963500 318.409 143.974 -180.869 17.3991 183.656 396.417 -113.521 350.27 297.354 PRESSAVG: 48963500 -19.3087 10.3153 -17.1158 10.3153 36.3607 -66.055 -17.1158 -66.055 57.3204 GPRESSAVG: 48963500 -20.0217 13.2901 -16.7438 7.6256 37.1082 -63.7985 -17.2999 -65.8745 57.1507 TIMING: 48963500 CPU: 95280.2, 0.00927244/step Wall: 95280.2, 0.00927244/step, 2.66969 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48963500 1890.5180 10423.2091 6931.4329 92.7241 -81508.8891 637.1918 0.0000 0.0000 24240.8160 -37292.9973 308.0554 -61533.8133 -37121.6795 308.5103 245.9541 266.4731 349513.0980 24.7908 24.7457 PRESSURE: 48964000 142.79 49.7855 -190.035 49.7855 264.903 169.916 -190.035 169.916 182.323 GPRESSURE: 48964000 211.605 19.4029 -250.044 -96.6428 227.873 154.93 32.8584 100.246 211.751 PRESSAVG: 48964000 5.76023 -20.3069 30.1713 -20.3069 -4.24487 -36.2159 30.1713 -36.2159 -1.77805 GPRESSAVG: 48964000 5.8153 -21.8894 30.4149 -20.5668 -3.41545 -35.3529 31.6627 -38.0712 -0.94813 TIMING: 48964000 CPU: 95284.8, 0.00926085/step Wall: 95284.8, 0.00926085/step, 2.66507 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48964000 1901.2493 10432.5975 6922.2998 99.8803 -81523.5696 519.6177 0.0000 0.0000 24189.4585 -37458.4665 307.4028 -61647.9249 -37286.3449 308.8398 196.6718 217.0765 350036.0856 -0.0876 0.4839 LDB: ============= START OF LOAD BALANCING ============== 95288.2 LDB: ============== END OF LOAD BALANCING =============== 95288.2 LDB: =============== DONE WITH MIGRATION ================ 95288.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95288.6 LDB: Largest compute 454 load 0.045434 is 13.9% of average load 0.327645 LDB: Average compute 0.011210 is 3.4% of average load 0.327645 LDB: TIME 95288.6 LOAD: AVG 0.327645 MAX 0.349486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95288.6 LOAD: AVG 0.327645 MAX 0.349486 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95288.6 LOAD: AVG 0.327645 MAX 0.345092 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95288.6 LDB: =============== DONE WITH MIGRATION ================ 95288.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48964500 241.991 -60.1027 -220.061 -60.1027 18.3143 -67.9757 -220.061 -67.9757 312.894 GPRESSURE: 48964500 200.103 110.527 -200.808 14.9475 106.229 6.33071 -192.386 6.66598 309.865 PRESSAVG: 48964500 24.1366 -40.9707 21.0301 -40.9707 -61.7789 16.9455 21.0301 16.9455 1.74125 GPRESSAVG: 48964500 24.0238 -42.0152 21.3621 -40.835 -61.706 18.3183 20.7162 17.6902 1.4847 TIMING: 48964500 CPU: 95289.4, 0.00924387/step Wall: 95289.4, 0.00924387/step, 2.6589 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48964500 1877.2062 10397.1401 6935.8571 85.4597 -81597.9228 749.3438 0.0000 0.0000 24163.8791 -37389.0367 307.0777 -61552.9158 -37212.2851 308.5176 191.0665 205.3988 349879.6801 -11.9670 -12.0658 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 444.149 -314.345 364.827 -314.345 -440.804 -371.761 364.827 -371.761 81.9909 GPRESSURE: 48965000 355.149 -237.121 411.767 -450.115 -401.206 -207.239 382.929 -384.728 244.221 PRESSAVG: 48965000 62.7628 -38.3827 73.8282 -38.3827 -24.3789 14.6469 73.8282 14.6469 -28.0321 GPRESSAVG: 48965000 65.13 -38.4313 74.6564 -36.9966 -25.2189 13.4581 73.6989 15.1365 -26.3763 TIMING: 48965000 CPU: 95294, 0.00924354/step Wall: 95294, 0.00924354/step, 2.65752 hours remaining, 3950.980469 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: 48965000 1882.7647 10434.9002 6900.6781 92.7979 -81461.5131 626.1215 0.0000 0.0000 24212.0363 -37312.2145 307.6897 -61524.2509 -37137.0123 309.1030 28.4451 66.0549 350437.6512 3.4506 4.5116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48965000 PRESSURE: 48965500 271.122 54.5978 -638.591 54.5978 -153.019 -13.8269 -638.591 -13.8269 671.207 GPRESSURE: 48965500 331.666 42.4985 -480.194 -61.7958 -113.168 -38.5426 -584.077 -108.134 686.632 PRESSAVG: 48965500 47.1873 -31.3508 35.368 -31.3508 -106.782 -29.367 35.368 -29.367 11.1896 GPRESSAVG: 48965500 46.762 -30.9129 36.2102 -29.9324 -103.152 -29.9086 37.6579 -27.8129 12.2821 TIMING: 48965500 CPU: 95298.7, 0.00924301/step Wall: 95298.7, 0.00924301/step, 2.65608 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48965500 1947.1894 10480.7587 6844.6876 93.3631 -81658.3424 799.4863 0.0000 0.0000 24182.9325 -37309.9248 307.3199 -61492.8573 -37139.2397 308.0103 263.1033 301.7099 350769.0626 -16.1349 -14.7026 LDB: ============= START OF LOAD BALANCING ============== 95303 LDB: ============== END OF LOAD BALANCING =============== 95303 LDB: =============== DONE WITH MIGRATION ================ 95303 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95303.4 LDB: Largest compute 454 load 0.043524 is 13.3% of average load 0.328088 LDB: Average compute 0.011199 is 3.4% of average load 0.328088 LDB: TIME 95303.4 LOAD: AVG 0.328088 MAX 0.364803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95303.4 LOAD: AVG 0.328088 MAX 0.364803 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95303.4 LOAD: AVG 0.328088 MAX 0.3455 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95303.4 LDB: =============== DONE WITH MIGRATION ================ 95303.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48966000 -58.7983 199.434 96.7015 199.434 303.782 -308.766 96.7015 -308.766 94.4806 GPRESSURE: 48966000 32.1798 265.358 166.126 188.21 356.033 -360.977 148.07 -120.631 3.34602 PRESSAVG: 48966000 41.0042 -41.7445 70.769 -41.7445 21.5988 -16.1828 70.769 -16.1828 27.2823 GPRESSAVG: 48966000 39.6415 -40.5682 73.9073 -41.8831 21.3268 -14.6164 68.7076 -17.487 26.8344 TIMING: 48966000 CPU: 95303.3, 0.00927938/step Wall: 95303.3, 0.00927938/step, 2.66525 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48966000 1909.9186 10468.1308 6924.1251 99.7851 -81742.6504 722.8072 0.0000 0.0000 24446.0317 -37171.8518 310.6634 -61617.8835 -36996.0970 308.8763 113.1547 130.5197 349197.5430 29.9618 29.2676 PRESSURE: 48966500 -107.314 -84.7571 -242.428 -84.7571 -361.498 200.099 -242.428 200.099 293.861 GPRESSURE: 48966500 -157.959 26.8634 -198.479 -27.3812 -52.496 192.237 -355.055 55.0533 160.997 PRESSAVG: 48966500 -53.493 2.92002 7.58107 2.92002 71.022 -32.6741 7.58107 -32.6741 -1.8381 GPRESSAVG: 48966500 -52.8426 1.18555 7.03956 4.17899 70.0116 -32.7208 9.00081 -32.3249 -1.43681 TIMING: 48966500 CPU: 95307.9, 0.00923251/step Wall: 95307.9, 0.00923251/step, 2.6505 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48966500 1832.8390 10376.0796 6871.2807 94.0676 -81268.2976 571.5215 0.0000 0.0000 24498.6003 -37023.9089 311.3314 -61522.5092 -36843.4652 310.1217 -58.3170 -16.4857 350506.7025 5.2303 5.2441 PRESSURE: 48967000 -710.219 365.437 -422.862 365.437 -192.059 380.593 -422.862 380.593 140.724 GPRESSURE: 48967000 -655.295 284.287 -267.611 223.841 -198.187 452.133 -266.424 208.582 69.6596 PRESSAVG: 48967000 -59.6081 20.7865 41.4705 20.7865 8.70443 106.68 41.4705 106.68 -20.4147 GPRESSAVG: 48967000 -59.0951 20.347 41.2482 19.7725 9.05082 106.843 41.9506 107.243 -20.3658 TIMING: 48967000 CPU: 95312.6, 0.00925247/step Wall: 95312.6, 0.00925247/step, 2.65494 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48967000 1871.0310 10468.0137 6853.5510 89.5118 -81219.4993 531.1496 0.0000 0.0000 24359.2402 -37047.0020 309.5604 -61406.2422 -36864.2083 309.3836 -253.8515 -261.2739 350718.0767 -23.7728 -23.4700 LDB: ============= START OF LOAD BALANCING ============== 95317.8 LDB: ============== END OF LOAD BALANCING =============== 95317.8 LDB: =============== DONE WITH MIGRATION ================ 95317.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95318.2 LDB: Largest compute 454 load 0.042541 is 12.9% of average load 0.328527 LDB: Average compute 0.011219 is 3.4% of average load 0.328527 LDB: TIME 95318.2 LOAD: AVG 0.328527 MAX 0.348004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95318.2 LOAD: AVG 0.328527 MAX 0.348004 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95318.2 LOAD: AVG 0.328527 MAX 0.34629 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95318.2 LDB: =============== DONE WITH MIGRATION ================ 95318.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48967500 841.679 -200.944 -49.1594 -200.944 408.153 -368.684 -49.1594 -368.684 181.448 GPRESSURE: 48967500 703.129 -28.1286 211.219 -220.609 480.182 -416.754 -119.242 -301.084 298.784 PRESSAVG: 48967500 10.3099 -15.6886 2.51644 -15.6886 1.62752 6.7917 2.51644 6.7917 -1.71397 GPRESSAVG: 48967500 10.1892 -16.6107 1.09961 -15.6251 0.150765 5.80492 3.28248 6.31403 -1.30399 TIMING: 48967500 CPU: 95317.2, 0.0092565/step Wall: 95317.2, 0.0092565/step, 2.65481 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48967500 1892.1034 10366.6226 6916.0774 96.5545 -81589.0522 885.5241 0.0000 0.0000 24387.2679 -37044.9023 309.9166 -61432.1702 -36859.8214 310.4445 477.0931 494.0318 350776.6028 3.4078 3.0120 PRESSURE: 48968000 -47.763 -69.964 -70.1728 -69.964 385.405 68.9322 -70.1728 68.9322 104.784 GPRESSURE: 48968000 66.4223 54.386 -101.95 -68.4522 296.035 -70.9702 -111.314 119.352 127.654 PRESSAVG: 48968000 40.4893 48.434 -28.5909 48.434 -21.1652 35.4248 -28.5909 35.4248 -13.5994 GPRESSAVG: 48968000 39.5611 49.5742 -29.2537 49.9768 -20.7687 36.0716 -28.9184 36.1557 -14.4816 TIMING: 48968000 CPU: 95321.8, 0.00922446/step Wall: 95321.8, 0.00922446/step, 2.64434 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48968000 1942.7504 10341.6606 6858.7677 86.7790 -81788.9553 843.8442 0.0000 0.0000 24308.8105 -37406.3429 308.9195 -61715.1534 -37232.4167 309.6219 147.4754 163.3703 349946.6991 1.9082 1.4369 PRESSURE: 48968500 180.099 246.516 481.197 246.516 58.6338 222.815 481.197 222.815 -90.7775 GPRESSURE: 48968500 207.426 208.322 617.869 177.086 -36.2139 419.146 504.803 236.681 -42.3541 PRESSAVG: 48968500 20.0685 5.02818 88.9679 5.02818 2.7054 26.3751 88.9679 26.3751 -9.24561 GPRESSAVG: 48968500 20.7295 4.50731 89.3748 2.59431 1.79986 25.7109 88.5196 26.153 -8.87552 TIMING: 48968500 CPU: 95326.4, 0.00930191/step Wall: 95326.4, 0.00930191/step, 2.66526 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48968500 1880.9835 10387.3247 6850.1996 89.4973 -81521.0609 593.1196 0.0000 0.0000 24445.3324 -37274.6037 310.6545 -61719.9361 -37097.5026 309.0481 49.3184 42.9527 348359.7601 4.5094 4.5513 LDB: ============= START OF LOAD BALANCING ============== 95332.6 LDB: ============== END OF LOAD BALANCING =============== 95332.6 LDB: =============== DONE WITH MIGRATION ================ 95332.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95333 LDB: Largest compute 454 load 0.046196 is 14.1% of average load 0.327673 LDB: Average compute 0.011234 is 3.4% of average load 0.327673 LDB: TIME 95333 LOAD: AVG 0.327673 MAX 0.357555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95333 LOAD: AVG 0.327673 MAX 0.357555 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95333 LOAD: AVG 0.327673 MAX 0.345154 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95333 LDB: =============== DONE WITH MIGRATION ================ 95333 Info: useSync: 1 useProxySync: 0 PRESSURE: 48969000 5.95034 -108.251 42.4581 -108.251 -469.816 -80.9612 42.4581 -80.9612 -490.505 GPRESSURE: 48969000 42.3985 -137.904 -65.1558 -51.3959 -537.811 -192.505 111.188 115.34 -396.365 PRESSAVG: 48969000 -5.70121 14.3678 -18.3174 14.3678 3.76262 -64.5456 -18.3174 -64.5456 3.81888 GPRESSAVG: 48969000 -7.19837 14.9249 -18.3301 15.6721 4.30345 -64.8072 -19.4738 -64.1625 4.08012 TIMING: 48969000 CPU: 95331.1, 0.00929896/step Wall: 95331.1, 0.00929896/step, 2.66312 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48969000 1929.5945 10399.4281 6920.3875 97.3302 -81321.8201 560.2659 0.0000 0.0000 24391.7949 -37023.0190 309.9741 -61414.8140 -36842.3476 309.3847 -318.1235 -297.2595 351405.0803 0.6268 0.3951 PRESSURE: 48969500 -477.574 254.798 -121.984 254.798 -358.552 -470.627 -121.984 -470.627 37.5751 GPRESSURE: 48969500 -324.733 260.827 -45.1025 231.321 -424.06 -358.991 -125.79 -625.802 26.454 PRESSAVG: 48969500 -11.4013 -22.7639 -25.1942 -22.7639 -28.2194 12.7876 -25.1942 12.7876 7.77959 GPRESSAVG: 48969500 -11.865 -23.4314 -25.0508 -21.1869 -30.1906 13.4746 -25.2978 14.4559 7.47455 TIMING: 48969500 CPU: 95335.7, 0.00925355/step Wall: 95335.7, 0.00925355/step, 2.64883 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48969500 1935.2600 10438.4041 6814.9187 78.6070 -81042.2294 408.4398 0.0000 0.0000 24527.2678 -36839.3319 311.6957 -61366.5997 -36660.7479 310.5212 -266.1837 -240.7797 350815.0959 -10.6137 -11.5270 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 -330.895 244.865 -123.609 244.865 -167.712 163.119 -123.609 163.119 -442.735 GPRESSURE: 48970000 -371.701 173.255 0.785886 96.6518 -180.591 202.863 44.9534 259.018 -350.154 PRESSAVG: 48970000 16.8877 -26.0346 -66.3829 -26.0346 27.7131 0.813365 -66.3829 0.813365 9.09933 GPRESSAVG: 48970000 17.9404 -24.8349 -66.9889 -25.6158 27.799 1.19746 -65.8683 -0.872442 10.7789 TIMING: 48970000 CPU: 95340.4, 0.00928859/step Wall: 95340.4, 0.00928859/step, 2.65757 hours remaining, 3950.980469 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: 48970000 1921.6200 10398.0465 6891.9290 98.1768 -80949.7420 342.5719 0.0000 0.0000 24219.8002 -37077.5976 307.7884 -61297.3978 -36907.8288 310.0536 -313.7808 -300.8153 351773.1033 17.9001 18.8394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48970000 PRESSURE: 48970500 -128.087 -38.5788 95.7684 -38.5788 -414.607 -69.8764 95.7684 -69.8764 49.6132 GPRESSURE: 48970500 34.1797 -112.989 164.375 -240.412 -521.703 -74.2586 84.8988 -137.024 21.3879 PRESSAVG: 48970500 -60.6017 -56.2785 38.7247 -56.2785 -5.18919 -42.2058 38.7247 -42.2058 -17.574 GPRESSAVG: 48970500 -60.639 -56.0005 38.1263 -55.0462 -6.05881 -43.9088 39.5322 -42.2686 -18.7106 TIMING: 48970500 CPU: 95345, 0.00925047/step Wall: 95345, 0.00925047/step, 2.64538 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48970500 1955.0825 10502.1774 6901.2994 86.0991 -81190.6260 460.2903 0.0000 0.0000 24382.8380 -36902.8393 309.8603 -61285.6773 -36728.3321 309.1804 -164.3604 -155.3785 351112.1335 -27.7883 -28.4695 LDB: ============= START OF LOAD BALANCING ============== 95347.5 LDB: ============== END OF LOAD BALANCING =============== 95347.5 LDB: =============== DONE WITH MIGRATION ================ 95347.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95347.8 LDB: Largest compute 3084 load 0.043119 is 13.1% of average load 0.329328 LDB: Average compute 0.011252 is 3.4% of average load 0.329328 LDB: TIME 95347.8 LOAD: AVG 0.329328 MAX 0.353568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95347.8 LOAD: AVG 0.329328 MAX 0.353568 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95347.8 LOAD: AVG 0.329328 MAX 0.346927 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95347.8 LDB: =============== DONE WITH MIGRATION ================ 95347.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48971000 -155.783 -54.3812 -166.259 -54.3812 -198.745 -596.779 -166.259 -596.779 218.221 GPRESSURE: 48971000 -196.257 67.859 -231.363 24.3519 -224.562 -665.143 53.2127 -537.678 315.95 PRESSAVG: 48971000 9.11514 -1.02726 40.652 -1.02726 -19.7538 33.7602 40.652 33.7602 -21.6139 GPRESSAVG: 48971000 8.59974 -1.87881 40.4823 0.359028 -20.1813 32.3083 40.0117 33.6348 -20.8426 TIMING: 48971000 CPU: 95349.7, 0.00938341/step Wall: 95349.7, 0.00938341/step, 2.68209 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48971000 1908.3768 10337.4387 6901.1077 81.3286 -81538.7327 716.6577 0.0000 0.0000 24341.4093 -37252.4139 309.3338 -61593.8232 -37067.6299 309.8941 -45.4357 -34.9565 349504.1767 -10.7509 -10.8080 PRESSURE: 48971500 230.632 -53.2471 -23.4239 -53.2471 -118.835 -366.373 -23.4239 -366.373 -172.13 GPRESSURE: 48971500 254.594 -325.929 0.884573 -168.138 -8.19728 -261.27 0.481377 -482.849 -241.074 PRESSAVG: 48971500 -7.85363 -18.4418 -47.2517 -18.4418 -20.8081 -68.9265 -47.2517 -68.9265 -4.17203 GPRESSAVG: 48971500 -6.93039 -18.6277 -47.176 -19.5848 -20.1286 -67.2825 -48.7602 -69.7973 -3.65422 TIMING: 48971500 CPU: 95354.3, 0.00929151/step Wall: 95354.3, 0.00929151/step, 2.65453 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48971500 1884.6220 10494.2929 6904.0074 88.0627 -81282.4920 509.9506 0.0000 0.0000 24443.4602 -36958.0960 310.6307 -61401.5563 -36777.8924 309.3998 -20.1111 1.7743 349573.6319 -10.9446 -10.2377 PRESSURE: 48972000 -469.283 62.2833 -279.925 62.2833 80.4631 43.4725 -279.925 43.4725 -418.818 GPRESSURE: 48972000 -495.088 125.731 -48.6055 0.510873 65.9152 22.1695 -297.301 7.71252 -453.059 PRESSAVG: 48972000 20.5763 0.276173 29.2605 0.276173 -48.4316 19.3637 29.2605 19.3637 -29.9062 GPRESSAVG: 48972000 20.7183 0.971164 28.9821 2.25321 -48.6752 19.2112 30.5059 20.6737 -30.6225 TIMING: 48972000 CPU: 95359, 0.00930664/step Wall: 95359, 0.00930664/step, 2.65756 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48972000 1900.9153 10441.4962 6880.1898 117.8441 -81325.5329 435.2689 0.0000 0.0000 24620.5587 -36929.2599 312.8813 -61549.8186 -36748.3571 311.0177 -269.2126 -294.0772 350044.0598 -19.2538 -19.5265 LDB: ============= START OF LOAD BALANCING ============== 95362.4 LDB: ============== END OF LOAD BALANCING =============== 95362.4 LDB: =============== DONE WITH MIGRATION ================ 95362.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95362.7 LDB: Largest compute 798 load 0.043119 is 13.1% of average load 0.329138 LDB: Average compute 0.011232 is 3.4% of average load 0.329138 LDB: TIME 95362.7 LOAD: AVG 0.329138 MAX 0.349983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95362.7 LOAD: AVG 0.329138 MAX 0.349983 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95362.7 LOAD: AVG 0.329138 MAX 0.346778 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95362.7 LDB: =============== DONE WITH MIGRATION ================ 95362.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48972500 112.948 500.334 -127.018 500.334 359.401 -422.114 -127.018 -422.114 -690.607 GPRESSURE: 48972500 2.39809 388.74 -106.955 280.912 411.247 -572.776 -100.598 -449.453 -576.582 PRESSAVG: 48972500 1.00386 -51.3535 8.98716 -51.3535 -16.5033 3.34059 8.98716 3.34059 0.673627 GPRESSAVG: 48972500 1.89323 -52.9884 8.84267 -51.1038 -15.9807 5.57131 9.48935 2.84043 0.25886 TIMING: 48972500 CPU: 95363.6, 0.00929378/step Wall: 95363.6, 0.00929378/step, 2.6526 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48972500 1956.4266 10383.6090 6878.1322 84.0130 -81089.5144 482.7517 0.0000 0.0000 24354.5916 -36949.9903 309.5013 -61304.5818 -36773.9265 310.8841 -72.7525 -54.3123 350414.5008 -4.9419 -4.6095 PRESSURE: 48973000 10.4917 -598.308 -2.74634 -598.308 701.614 -23.6503 -2.74634 -23.6503 116.12 GPRESSURE: 48973000 153.362 -580.57 45.8205 -304.182 574.061 29.7767 76.9155 -144.689 135.227 PRESSAVG: 48973000 41.0004 -2.00573 6.36116 -2.00573 7.05797 -61.6389 6.36116 -61.6389 15.7656 GPRESSAVG: 48973000 41.981 -1.47344 6.10583 -1.30027 8.13723 -62.8229 5.87613 -60.8453 15.3274 TIMING: 48973000 CPU: 95368.3, 0.00932935/step Wall: 95368.3, 0.00932935/step, 2.66146 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48973000 1910.1300 10366.4919 6903.7862 82.7384 -81782.0256 786.3230 0.0000 0.0000 24327.0428 -37405.5134 309.1512 -61732.5562 -37234.4835 309.6558 276.0751 287.5500 349514.3360 21.2746 21.8152 PRESSURE: 48973500 -348.487 -402.268 -170.575 -402.268 557.883 -16.8818 -170.575 -16.8818 605.127 GPRESSURE: 48973500 -282.226 -299.698 -43.7901 -167.547 606.519 -73.8197 -236.273 42.9251 501.325 PRESSAVG: 48973500 -72.4088 -34.3221 -50.9975 -34.3221 54.0532 -68.3866 -50.9975 -68.3866 -3.03259 GPRESSAVG: 48973500 -75.8859 -34.7235 -50.1471 -33.2777 55.067 -67.904 -50.2596 -67.9352 -2.5775 TIMING: 48973500 CPU: 95373, 0.0093749/step Wall: 95373, 0.0093749/step, 2.67315 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48973500 1927.7987 10409.8722 6875.8033 82.2213 -81528.3560 474.2327 0.0000 0.0000 24300.5604 -37457.8676 308.8147 -61758.4279 -37284.7519 308.1848 271.5080 275.2060 349431.3556 -7.1294 -7.7988 LDB: ============= START OF LOAD BALANCING ============== 95377.3 LDB: ============== END OF LOAD BALANCING =============== 95377.3 LDB: =============== DONE WITH MIGRATION ================ 95377.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95377.7 LDB: Largest compute 798 load 0.043105 is 13.1% of average load 0.328972 LDB: Average compute 0.011247 is 3.4% of average load 0.328972 LDB: TIME 95377.7 LOAD: AVG 0.328972 MAX 0.352329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95377.7 LOAD: AVG 0.328972 MAX 0.352329 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95377.7 LOAD: AVG 0.328972 MAX 0.346741 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95377.7 LDB: =============== DONE WITH MIGRATION ================ 95377.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48974000 215.448 210.966 316.255 210.966 -27.2495 -92.0257 316.255 -92.0257 -91.4417 GPRESSURE: 48974000 109.967 106.184 258.587 263.417 -3.48275 -93.9735 383.291 -118.044 89.1252 PRESSAVG: 48974000 3.1285 -14.757 -41.1161 -14.757 13.342 -44.3242 -41.1161 -44.3242 20.0294 GPRESSAVG: 48974000 3.82112 -15.2199 -41.6474 -16.0556 12.9789 -43.2292 -41.5859 -43.7057 18.5646 TIMING: 48974000 CPU: 95377.6, 0.0093129/step Wall: 95377.6, 0.0093129/step, 2.65418 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48974000 1886.0868 10387.2363 6887.7039 86.4051 -81354.2056 428.0440 0.0000 0.0000 24360.6116 -37318.1180 309.5778 -61678.7296 -37134.9082 308.1286 32.2522 65.2031 349598.0581 12.1666 11.7882 PRESSURE: 48974500 108.881 113.148 164.427 113.148 -480.266 223.582 164.427 223.582 140.531 GPRESSURE: 48974500 18.2132 153.469 84.8094 24.6499 -409.275 277.282 104.334 36.154 196.456 PRESSAVG: 48974500 4.04975 50.488 -39.3954 50.488 37.8894 19.2487 -39.3954 19.2487 17.2628 GPRESSAVG: 48974500 3.88503 52.0539 -39.3907 49.5125 37.3583 19.6539 -40.0629 20.471 16.8953 TIMING: 48974500 CPU: 95382.3, 0.00924024/step Wall: 95382.3, 0.00924024/step, 2.63219 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48974500 1918.3438 10395.2604 6874.9999 88.3859 -81703.2062 595.5803 0.0000 0.0000 24207.6302 -37623.0058 307.6337 -61830.6360 -37452.0760 308.1646 -76.9513 -64.8686 349221.4068 19.7340 19.3795 WRITING COORDINATES TO DCD FILE AT STEP 48975000 WRITING COORDINATES TO RESTART FILE AT STEP 48975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48975000 -95.0027 -20.2069 -148.588 -20.2069 -247.252 228.809 -148.588 228.809 -529.263 GPRESSURE: 48975000 -68.3021 -98.0201 -384.165 -41.2798 -145.758 369.256 -144.403 66.0567 -557.198 PRESSAVG: 48975000 -75.6986 36.4446 -39.3882 36.4446 17.7868 -29.849 -39.3882 -29.849 -14.4473 GPRESSAVG: 48975000 -76.6811 36.1234 -40.0694 34.6746 19.8531 -31.0632 -37.8962 -30.5917 -13.4891 TIMING: 48975000 CPU: 95387, 0.00956384/step Wall: 95387, 0.00956384/step, 2.72304 hours remaining, 3950.980469 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: 48975000 1923.5318 10391.8832 6894.4593 85.6206 -81751.1905 766.7210 0.0000 0.0000 24358.4249 -37330.5499 309.5500 -61688.9747 -37171.4849 308.4345 -290.5061 -257.0858 349918.8231 -24.1197 -23.4390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48975000 LDB: ============= START OF LOAD BALANCING ============== 95392.3 LDB: ============== END OF LOAD BALANCING =============== 95392.3 LDB: =============== DONE WITH MIGRATION ================ 95392.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95392.7 LDB: Largest compute 3084 load 0.042702 is 13.0% of average load 0.329695 LDB: Average compute 0.011236 is 3.4% of average load 0.329695 LDB: TIME 95392.7 LOAD: AVG 0.329695 MAX 0.351221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95392.7 LOAD: AVG 0.329695 MAX 0.351221 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95392.7 LOAD: AVG 0.329695 MAX 0.347519 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95392.7 LDB: =============== DONE WITH MIGRATION ================ 95392.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48975500 -308.498 162.748 71.593 162.748 49.4776 203.821 71.593 203.821 -20.8751 GPRESSURE: 48975500 -313.605 72.2694 21.5232 117.838 41.4662 57.1999 26.8392 173.698 28.7375 PRESSAVG: 48975500 35.7934 35.4802 -44.8594 35.4802 13.7914 8.56588 -44.8594 8.56588 1.87707 GPRESSAVG: 48975500 36.2878 35.336 -45.1522 36.3998 11.3262 8.33811 -46.3164 10.483 3.0556 TIMING: 48975500 CPU: 95391.7, 0.00933979/step Wall: 95391.7, 0.00933979/step, 2.65795 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48975500 1924.2647 10366.3922 6906.1362 81.1226 -81716.2842 745.7604 0.0000 0.0000 24547.6982 -37144.9099 311.9553 -61692.6081 -36962.6304 309.2187 -93.2984 -81.1339 350293.0481 17.1539 16.8899 PRESSURE: 48976000 -594.957 53.096 -594.152 53.096 -521.641 56.1905 -594.152 56.1905 -999.97 GPRESSURE: 48976000 -633.908 107.265 -604.115 221.725 -522.459 -41.7239 -611.154 -147.329 -884.399 PRESSAVG: 48976000 3.44873 65.5963 -33.7566 65.5963 20.262 10.7768 -33.7566 10.7768 16.5078 GPRESSAVG: 48976000 4.42209 65.1626 -33.3123 66.1545 20.5997 11.0281 -31.491 11.0231 15.2818 TIMING: 48976000 CPU: 95396.3, 0.00925755/step Wall: 95396.3, 0.00925755/step, 2.63326 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48976000 1921.4978 10417.7791 6878.6825 92.3450 -81334.3387 300.1815 0.0000 0.0000 24271.2805 -37452.5723 308.4426 -61723.8528 -37275.1432 309.4653 -705.5226 -680.2554 349879.6392 13.4062 13.4345 PRESSURE: 48976500 -130.287 341.273 -101.815 341.273 391.96 171.085 -101.815 171.085 -417.304 GPRESSURE: 48976500 -163.851 320.788 -32.0079 438.897 296.852 -96.7846 -0.310186 140.886 -214.554 PRESSAVG: 48976500 -7.57794 24.367 -34.9065 24.367 -8.81313 -52.9002 -34.9065 -52.9002 -14.0408 GPRESSAVG: 48976500 -8.66617 24.3629 -33.6272 26.0471 -8.85633 -53.946 -37.1699 -50.8823 -12.7624 TIMING: 48976500 CPU: 95401, 0.00925788/step Wall: 95401, 0.00925788/step, 2.63207 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48976500 1893.6381 10355.3327 6924.9981 89.6843 -81512.6508 683.9978 0.0000 0.0000 24376.1536 -37188.8462 309.7753 -61564.9997 -37008.1903 309.4591 -51.8769 -27.1842 349641.1539 -10.1440 -10.0950 LDB: ============= START OF LOAD BALANCING ============== 95407.2 LDB: ============== END OF LOAD BALANCING =============== 95407.2 LDB: =============== DONE WITH MIGRATION ================ 95407.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95407.5 LDB: Largest compute 454 load 0.041991 is 12.8% of average load 0.327679 LDB: Average compute 0.011225 is 3.4% of average load 0.327679 LDB: TIME 95407.5 LOAD: AVG 0.327679 MAX 0.349364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95407.5 LOAD: AVG 0.327679 MAX 0.349364 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95407.5 LOAD: AVG 0.327679 MAX 0.345022 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95407.5 LDB: =============== DONE WITH MIGRATION ================ 95407.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48977000 -268.7 -74.8649 -24.7837 -74.8649 487.536 95.0276 -24.7837 95.0276 478.762 GPRESSURE: 48977000 -236.337 34.2586 20.2647 -123.921 562.116 275.963 59.0984 -55.6803 465.446 PRESSAVG: 48977000 -53.8346 54.1785 -68.3435 54.1785 2.54707 -44.6025 -68.3435 -44.6025 14.3404 GPRESSAVG: 48977000 -55.0419 56.436 -69.7154 55.172 1.80665 -44.7097 -67.8187 -45.9034 13.8243 TIMING: 48977000 CPU: 95405.6, 0.00932855/step Wall: 95405.6, 0.00932854/step, 2.65086 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48977000 1902.5236 10351.1620 6877.4006 95.8611 -81675.3338 819.2930 0.0000 0.0000 24446.8392 -37182.2543 310.6736 -61629.0936 -37010.4583 309.9854 232.5324 263.7418 350054.9195 -12.3157 -13.1370 PRESSURE: 48977500 48.5351 -94.3749 219.895 -94.3749 -103.629 -9.76724 219.895 -9.76724 13.3527 GPRESSURE: 48977500 134.576 -88.5646 328.874 -100.355 -70.9084 63.007 205.389 -45.5575 -1.94445 PRESSAVG: 48977500 -32.09 62.353 -12.4889 62.353 46.5292 56.2215 -12.4889 56.2215 13.0348 GPRESSAVG: 48977500 -32.8684 60.8302 -11.8144 62.7426 44.971 56.4931 -13.3181 56.2189 13.5534 TIMING: 48977500 CPU: 95410.2, 0.00923601/step Wall: 95410.2, 0.00923601/step, 2.62328 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48977500 1918.3368 10389.6455 6891.5397 80.8186 -81530.5699 634.2212 0.0000 0.0000 24386.8093 -37229.1988 309.9107 -61616.0081 -37049.1317 310.0223 -13.9138 20.5745 350199.2812 9.1580 8.5520 PRESSURE: 48978000 -99.177 -398.279 -238.968 -398.279 -117.579 268.153 -238.968 268.153 -51.6134 GPRESSURE: 48978000 16.0704 -381.062 -148.797 -399.999 -154.819 190.926 -236.369 171.191 25.6861 PRESSAVG: 48978000 29.8212 3.09371 96.9906 3.09371 0.138946 -23.9977 96.9906 -23.9977 -1.55399 GPRESSAVG: 48978000 29.3039 0.629867 97.0996 1.66066 1.059 -23.0869 98.0535 -21.097 -1.94877 TIMING: 48978000 CPU: 95414.9, 0.00923038/step Wall: 95414.9, 0.00923038/step, 2.6204 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48978000 1933.8331 10472.3477 6903.4093 88.2294 -81208.2141 614.6340 0.0000 0.0000 24567.5916 -36628.1691 312.2082 -61195.7606 -36451.7387 310.5004 -89.4565 -37.6876 349773.2705 9.4687 9.4714 PRESSURE: 48978500 -521.429 462.355 -135.985 462.355 -471.669 -302.859 -135.985 -302.859 186.22 GPRESSURE: 48978500 -425.011 329.37 -316.242 347.172 -371.298 -301.964 -27.0554 -291.599 36.3179 PRESSAVG: 48978500 4.50641 45.3683 51.4526 45.3683 16.0189 14.4027 51.4526 14.4027 8.9682 GPRESSAVG: 48978500 6.38671 46.8596 51.161 45.6418 16.0012 13.4912 52.863 14.4567 8.45368 TIMING: 48978500 CPU: 95419.5, 0.00924941/step Wall: 95419.5, 0.00924941/step, 2.62452 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48978500 1926.9269 10451.7027 6888.7137 79.9455 -81218.4624 552.5913 0.0000 0.0000 24619.1014 -36699.4809 312.8627 -61318.5823 -36518.5481 311.8756 -268.9594 -253.3305 351397.8585 9.8312 10.2805 LDB: ============= START OF LOAD BALANCING ============== 95421.9 LDB: ============== END OF LOAD BALANCING =============== 95421.9 LDB: =============== DONE WITH MIGRATION ================ 95421.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95422.3 LDB: Largest compute 798 load 0.042562 is 13.0% of average load 0.328481 LDB: Average compute 0.011200 is 3.4% of average load 0.328481 LDB: TIME 95422.3 LOAD: AVG 0.328481 MAX 0.361286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95422.3 LOAD: AVG 0.328481 MAX 0.361286 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95422.3 LOAD: AVG 0.328481 MAX 0.345294 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95422.3 LDB: =============== DONE WITH MIGRATION ================ 95422.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48979000 76.9886 333.984 2.08998 333.984 -205.92 116.334 2.08998 116.334 -210.89 GPRESSURE: 48979000 228.455 246.468 -68.0817 276.378 -357.609 125.206 71.1138 143.831 -173.727 PRESSAVG: 48979000 2.2546 46.6734 15.1111 46.6734 -2.04906 -28.5029 15.1111 -28.5029 -28.0384 GPRESSAVG: 48979000 3.24707 46.2701 15.333 46.6924 -0.617011 -27.8084 13.835 -29.2539 -27.9059 TIMING: 48979000 CPU: 95424.1, 0.00921464/step Wall: 95424.1, 0.00921464/step, 2.61337 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48979000 1905.2652 10510.0186 6878.5376 85.0759 -81361.6443 518.1177 0.0000 0.0000 24387.3547 -37077.2746 309.9177 -61464.6293 -36895.2879 311.4127 -113.2739 -100.9603 350617.7568 -9.2776 -8.4253 PRESSURE: 48979500 -456.101 161.71 124.701 161.71 -86.0142 -22.0068 124.701 -22.0068 135.304 GPRESSURE: 48979500 -361.848 270.951 28.2031 139.787 25.0618 -6.51042 -81.0122 144.101 19.0364 PRESSAVG: 48979500 2.69069 12.0142 -46.9437 12.0142 6.20365 -33.6346 -46.9437 -33.6346 -2.95849 GPRESSAVG: 48979500 2.92036 13.0854 -47.2389 11.3425 8.05401 -34.031 -45.9745 -34.8373 -4.22386 TIMING: 48979500 CPU: 95428.7, 0.00925631/step Wall: 95428.7, 0.00925631/step, 2.62391 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48979500 1928.4257 10449.2046 6927.1558 105.0034 -81242.6371 510.4922 0.0000 0.0000 24456.5135 -36865.8419 310.7966 -61322.3554 -36689.5456 310.4271 -135.6039 -105.9166 351160.5005 1.9786 2.2502 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 13.6341 -58.6188 -95.5102 -58.6188 80.1202 381.714 -95.5102 381.714 -486.517 GPRESSURE: 48980000 76.8685 -184.368 -122.785 128.049 76.7852 295.388 103.977 261.595 -482.617 PRESSAVG: 48980000 -31.7206 16.8174 34.4118 16.8174 -31.7026 15.9769 34.4118 15.9769 -17.7952 GPRESSAVG: 48980000 -30.2523 16.7088 35.2736 15.2581 -30.9739 15.5969 35.0549 15.0596 -18.5334 TIMING: 48980000 CPU: 95433.4, 0.00926384/step Wall: 95433.4, 0.00926384/step, 2.62475 hours remaining, 3950.980469 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: 48980000 1897.9888 10427.8516 6854.7967 85.1174 -81562.6861 782.5481 0.0000 0.0000 24564.0446 -36950.3389 312.1631 -61514.3835 -36767.7485 311.3732 -130.9210 -109.6546 350388.0121 -27.0728 -26.5865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48980000 LDB: ============= START OF LOAD BALANCING ============== 95436.7 LDB: ============== END OF LOAD BALANCING =============== 95436.7 LDB: =============== DONE WITH MIGRATION ================ 95436.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95437.1 LDB: Largest compute 3084 load 0.044076 is 13.4% of average load 0.329048 LDB: Average compute 0.011230 is 3.4% of average load 0.329048 LDB: TIME 95437.1 LOAD: AVG 0.329048 MAX 0.352182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95437.1 LOAD: AVG 0.329048 MAX 0.352182 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95437.1 LOAD: AVG 0.329048 MAX 0.346656 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95437.1 LDB: =============== DONE WITH MIGRATION ================ 95437.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48980500 297.403 -172.276 -273.319 -172.276 -81.1563 -100.689 -273.319 -100.689 158.77 GPRESSURE: 48980500 229.441 -277.248 -100.336 -118.394 -3.01156 -288.527 -157.881 -59.8615 173.8 PRESSAVG: 48980500 -10.6351 15.5058 49.2475 15.5058 51.7109 -31.7442 49.2475 -31.7442 7.85509 GPRESSAVG: 48980500 -10.8612 15.2121 51.3862 15.8106 50.9052 -31.1187 50.2204 -30.3963 7.1554 TIMING: 48980500 CPU: 95438, 0.00924581/step Wall: 95438, 0.0092458/step, 2.61836 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48980500 1907.0774 10331.2841 6911.0920 79.8624 -81527.3939 772.8764 0.0000 0.0000 24228.4661 -37296.7355 307.8985 -61525.2016 -37128.4769 309.3830 125.0057 133.4100 349944.1926 16.3103 15.7331 PRESSURE: 48981000 -626.585 67.955 164.223 67.955 -462.989 197.961 164.223 197.961 53.2443 GPRESSURE: 48981000 -571.386 -33.2707 109.109 69.4508 -380.239 201.175 244.959 286.824 -23.7694 PRESSAVG: 48981000 -37.6461 2.09049 44.2872 2.09049 21.2858 22.275 44.2872 22.275 3.80121 GPRESSAVG: 48981000 -36.0013 2.71878 43.9083 1.68172 21.5617 22.9427 42.4128 23.7324 4.46329 TIMING: 48981000 CPU: 95442.6, 0.00922052/step Wall: 95442.6, 0.00922053/step, 2.60992 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48981000 1919.2124 10232.0841 6911.0567 88.8794 -80717.0931 151.5927 0.0000 0.0000 24284.5148 -37129.7529 308.6108 -61414.2677 -36957.9896 309.3672 -345.4432 -325.1317 351841.4853 -4.1864 -3.3254 PRESSURE: 48981500 467.37 249.759 -306.736 249.759 175.758 -51.1805 -306.736 -51.1805 -191.103 GPRESSURE: 48981500 372.152 358.076 -211.515 104.14 171.464 -20.3869 -235.575 -188.837 37.2568 PRESSAVG: 48981500 9.2542 15.7968 33.5744 15.7968 54.4109 -17.0891 33.5744 -17.0891 -20.963 GPRESSAVG: 48981500 8.37399 14.6129 33.2393 15.525 54.6872 -16.251 33.1018 -18.2285 -21.0713 TIMING: 48981500 CPU: 95447.2, 0.00928623/step Wall: 95447.2, 0.00928623/step, 2.62723 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48981500 1895.6737 10376.1866 6926.8764 93.2886 -81298.1763 717.0540 0.0000 0.0000 24326.0036 -36963.0935 309.1380 -61289.0972 -36787.5179 310.4846 150.6752 193.6244 351506.8766 14.2340 13.9966 LDB: ============= START OF LOAD BALANCING ============== 95451.5 LDB: ============== END OF LOAD BALANCING =============== 95451.5 LDB: =============== DONE WITH MIGRATION ================ 95451.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95451.9 LDB: Largest compute 3083 load 0.043004 is 13.1% of average load 0.329088 LDB: Average compute 0.011248 is 3.4% of average load 0.329088 LDB: TIME 95451.9 LOAD: AVG 0.329088 MAX 0.3536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95451.9 LOAD: AVG 0.329088 MAX 0.3536 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95451.9 LOAD: AVG 0.329088 MAX 0.346925 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95451.9 LDB: =============== DONE WITH MIGRATION ================ 95451.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48982000 -559.073 -114.235 183.69 -114.235 -167.332 197.755 183.69 197.755 311.212 GPRESSURE: 48982000 -518.584 -108.434 185.036 -132.18 -151.18 272.413 45.2043 213.054 281.677 PRESSAVG: 48982000 -12.0346 17.5523 -31.016 17.5523 13.2159 21.6554 -31.016 21.6554 -2.65564 GPRESSAVG: 48982000 -12.9793 17.446 -32.4958 17.2733 12.4218 23.6377 -31.0398 21.748 -1.47252 TIMING: 48982000 CPU: 95451.9, 0.00924586/step Wall: 95451.9, 0.00924586/step, 2.61452 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48982000 1918.3279 10488.0918 6874.5519 86.9565 -81469.3256 765.0743 0.0000 0.0000 24596.3522 -36739.9711 312.5736 -61336.3233 -36569.1962 310.5743 -138.3978 -129.3623 351109.5388 -0.4914 -0.6767 PRESSURE: 48982500 -134.154 -185.05 16.6071 -185.05 -172.774 396.211 16.6071 396.211 263.474 GPRESSURE: 48982500 -32.4328 -68.2019 -78.8526 17.4136 -182.87 458.442 -13.0719 346.818 311.724 PRESSAVG: 48982500 -36.1215 28.2129 -13.5964 28.2129 16.8407 57.806 -13.5964 57.806 -4.20265 GPRESSAVG: 48982500 -36.8387 28.6156 -15.3092 29.3387 17.67 58.1098 -13.7976 59.636 -4.01676 TIMING: 48982500 CPU: 95456.5, 0.00921175/step Wall: 95456.5, 0.00921175/step, 2.6036 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48982500 1923.4925 10508.7994 6894.8814 94.6136 -81284.2052 579.5197 0.0000 0.0000 24354.3025 -36928.5961 309.4976 -61282.8986 -36754.3341 310.9276 -14.4848 32.1403 351273.5179 -7.8278 -7.7285 PRESSURE: 48983000 -393.794 -125.942 -255.723 -125.942 380.753 -143.671 -255.723 -143.671 -301.172 GPRESSURE: 48983000 -358.537 -34.6838 -69.9353 -86.097 440.179 -20.6877 -295.744 -114.858 -327.859 PRESSAVG: 48983000 -35.9187 -14.1202 -15.2557 -14.1202 0.731291 54.9568 -15.2557 54.9568 -3.92196 GPRESSAVG: 48983000 -35.7425 -14.2967 -13.317 -15.9501 2.14828 55.0078 -15.6385 53.4133 -2.87154 TIMING: 48983000 CPU: 95461.1, 0.00923211/step Wall: 95461.1, 0.00923211/step, 2.60807 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48983000 1910.8739 10485.3462 6878.1543 92.5366 -81012.7850 508.4057 0.0000 0.0000 24456.8806 -36680.5876 310.8012 -61137.4683 -36494.1084 311.4948 -104.7377 -82.0725 352681.9224 -13.0365 -12.1552 LDB: ============= START OF LOAD BALANCING ============== 95466.3 LDB: ============== END OF LOAD BALANCING =============== 95466.3 LDB: =============== DONE WITH MIGRATION ================ 95466.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95466.7 LDB: Largest compute 454 load 0.042327 is 12.9% of average load 0.327769 LDB: Average compute 0.011194 is 3.4% of average load 0.327769 LDB: TIME 95466.7 LOAD: AVG 0.327769 MAX 0.354164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95466.7 LOAD: AVG 0.327769 MAX 0.354164 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95466.7 LOAD: AVG 0.327769 MAX 0.345057 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95466.7 LDB: =============== DONE WITH MIGRATION ================ 95466.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48983500 13.748 -274.335 122.284 -274.335 682.457 -159.144 122.284 -159.144 108.606 GPRESSURE: 48983500 68.4903 -181.207 190.972 -240.938 512.174 -250.393 112.282 -147.33 271.217 PRESSAVG: 48983500 -52.4704 4.62653 -5.69896 4.62653 50.6507 30.6206 -5.69896 30.6206 -0.926062 GPRESSAVG: 48983500 -51.8992 4.50931 -8.71003 6.98939 48.674 30.5746 -4.76518 32.623 -1.90799 TIMING: 48983500 CPU: 95465.7, 0.00920698/step Wall: 95465.7, 0.00920698/step, 2.59969 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48983500 1883.5037 10478.6495 6880.7468 82.4499 -81461.5298 744.0958 0.0000 0.0000 24411.1081 -36980.9760 310.2195 -61392.0841 -36800.6828 312.0663 268.2703 283.9604 351278.7351 -0.9153 -1.7110 PRESSURE: 48984000 55.7603 -269.702 -97.0277 -269.702 173.464 -182.9 -97.0277 -182.9 -233.161 GPRESSURE: 48984000 -34.3039 -364.305 -178.141 -230.171 236.385 -112.638 -252.157 -224.893 -157.711 PRESSAVG: 48984000 -12.0183 3.43778 19.8162 3.43778 8.33409 -28.7249 19.8162 -28.7249 -8.38803 GPRESSAVG: 48984000 -12.4812 3.20015 21.0156 3.25736 7.76467 -27.582 21.1076 -27.7254 -10.0025 TIMING: 48984000 CPU: 95470.3, 0.00918994/step Wall: 95470.3, 0.00918994/step, 2.59361 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48984000 1926.1114 10462.5903 6898.2592 91.9982 -81152.2967 530.6405 0.0000 0.0000 24370.0819 -36872.6152 309.6982 -61242.6971 -36697.4219 311.0866 -1.3122 14.7903 350030.7041 -4.0241 -4.9063 PRESSURE: 48984500 -580.498 97.0874 -407.501 97.0874 46.1282 71.0247 -407.501 71.0247 -374.71 GPRESSURE: 48984500 -561.32 88.0382 -276.785 45.1466 77.3334 47.4864 -473.441 178.412 -305.635 PRESSAVG: 48984500 37.9687 -7.07276 -21.0339 -7.07276 -32.5525 51.7061 -21.0339 51.7061 25.0571 GPRESSAVG: 48984500 37.0804 -8.77119 -18.7161 -8.00524 -30.986 50.9515 -22.0122 50.9402 25.8179 TIMING: 48984500 CPU: 95474.9, 0.00922727/step Wall: 95474.9, 0.00922727/step, 2.60286 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48984500 1886.2159 10449.7482 6880.7480 83.1210 -81107.4496 468.2125 0.0000 0.0000 24356.1638 -36983.2402 309.5213 -61339.4040 -36806.3439 311.0326 -303.0266 -263.2075 350941.8513 10.1578 10.6374 LDB: ============= START OF LOAD BALANCING ============== 95481 LDB: ============== END OF LOAD BALANCING =============== 95481 LDB: =============== DONE WITH MIGRATION ================ 95481 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95481.4 LDB: Largest compute 454 load 0.044564 is 13.5% of average load 0.328904 LDB: Average compute 0.011207 is 3.4% of average load 0.328904 LDB: TIME 95481.4 LOAD: AVG 0.328904 MAX 0.354964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95481.4 LOAD: AVG 0.328904 MAX 0.354964 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95481.4 LOAD: AVG 0.328904 MAX 0.346587 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95481.4 LDB: =============== DONE WITH MIGRATION ================ 95481.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48985000 WRITING COORDINATES TO RESTART FILE AT STEP 48985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48985000 -24.4611 364.516 195.835 364.516 103.618 -393.878 195.835 -393.878 750.014 GPRESSURE: 48985000 37.1429 400.68 71.0263 130.619 205.407 -263.851 335.32 -359.163 685.356 PRESSAVG: 48985000 25.4722 42.4636 -27.5122 42.4636 40.7805 33.8743 -27.5122 33.8743 -25.0627 GPRESSAVG: 48985000 25.2816 41.9871 -25.2944 43.6225 41.7714 34.3865 -26.5178 32.06 -24.5497 TIMING: 48985000 CPU: 95479.5, 0.00928523/step Wall: 95479.5, 0.00928523/step, 2.61792 hours remaining, 3950.980469 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: 48985000 1876.1018 10420.5663 6871.3468 100.9016 -81155.0600 560.4548 0.0000 0.0000 24351.1471 -36974.5414 309.4575 -61325.6885 -36792.6396 309.7363 276.3902 309.3021 350829.6155 13.7300 14.1678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48985000 PRESSURE: 48985500 223.626 424.766 32.8718 424.766 183.308 -150.297 32.8718 -150.297 46.9824 GPRESSURE: 48985500 289.668 391.41 -9.39827 394.374 76.5947 -134.81 43.8008 -130.99 178.129 PRESSAVG: 48985500 -37.9955 39.3587 -25.1148 39.3587 7.48349 -14.4185 -25.1148 -14.4185 8.99689 GPRESSAVG: 48985500 -37.6989 37.6492 -23.7102 39.8193 7.49728 -15.946 -26.1458 -12.1236 10.0744 TIMING: 48985500 CPU: 95484.1, 0.00918663/step Wall: 95484.1, 0.00918663/step, 2.58884 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48985500 1940.4639 10420.8514 6863.1092 87.4931 -81452.6333 713.6392 0.0000 0.0000 24592.2626 -36834.8139 312.5217 -61427.0765 -36662.8183 310.1776 151.3053 181.4637 351459.8977 -7.1717 -6.7091 PRESSURE: 48986000 52.5375 47.5837 -228.514 47.5837 1024.27 22.8597 -228.514 22.8597 170.866 GPRESSURE: 48986000 139.465 156.51 -373.364 -59.8306 884.472 177.826 -179.545 -29.231 281.06 PRESSAVG: 48986000 -45.6488 33.0554 -6.03896 33.0554 2.9748 6.99786 -6.03896 6.99786 1.20478 GPRESSAVG: 48986000 -45.5131 32.2546 -5.25021 34.3672 3.55335 5.87864 -6.16689 5.97434 0.853991 TIMING: 48986000 CPU: 95488.7, 0.00922172/step Wall: 95488.7, 0.00922172/step, 2.59745 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48986000 1887.8331 10398.5130 6892.2609 86.8925 -81732.7557 976.0086 0.0000 0.0000 24673.0172 -36818.2304 313.5479 -61491.2475 -36632.7969 311.1718 415.8905 434.9986 350567.5492 -13.8231 -13.7019 PRESSURE: 48986500 -552.913 -54.7205 -179.845 -54.7205 -489.267 445.785 -179.845 445.785 -464.913 GPRESSURE: 48986500 -441.708 13.1013 -219.515 -96.9303 -517.181 390.678 -326.636 463.854 -437.063 PRESSAVG: 48986500 32.3016 62.0719 -0.603152 62.0719 27.7143 44.909 -0.603152 44.909 16.1048 GPRESSAVG: 48986500 30.3295 60.8031 -0.866052 61.9188 27.1073 46.2483 -0.753774 47.4273 15.5597 TIMING: 48986500 CPU: 95493.4, 0.00924149/step Wall: 95493.4, 0.00924149/step, 2.60174 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48986500 1940.5220 10496.6799 6872.7809 80.4381 -81029.8983 462.0217 0.0000 0.0000 24414.3030 -36763.1527 310.2601 -61177.4557 -36590.0954 311.7541 -502.3644 -465.3171 350025.3073 25.3736 24.3322 LDB: ============= START OF LOAD BALANCING ============== 95495.8 LDB: ============== END OF LOAD BALANCING =============== 95495.8 LDB: =============== DONE WITH MIGRATION ================ 95495.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95496.2 LDB: Largest compute 3084 load 0.043245 is 13.1% of average load 0.330099 LDB: Average compute 0.011263 is 3.4% of average load 0.330099 LDB: TIME 95496.2 LOAD: AVG 0.330099 MAX 0.359724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95496.2 LOAD: AVG 0.330099 MAX 0.359724 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95496.2 LOAD: AVG 0.330099 MAX 0.347024 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95496.2 LDB: =============== DONE WITH MIGRATION ================ 95496.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48987000 -194.01 123.024 -349.878 123.024 170.662 395.449 -349.878 395.449 -5.84177 GPRESSURE: 48987000 -81.4344 72.9642 -173.978 199.776 158.55 236.237 -332.929 466.1 -100.46 PRESSAVG: 48987000 23.785 -7.30466 -44.8449 -7.30466 -41.738 24.3171 -44.8449 24.3171 -2.52734 GPRESSAVG: 48987000 22.7754 -7.55168 -43.9048 -9.61606 -40.1513 24.1329 -45.105 22.2902 -2.71577 TIMING: 48987000 CPU: 95498, 0.009228/step Wall: 95498, 0.009228/step, 2.59666 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48987000 1915.2608 10410.2911 6914.9896 92.5336 -81358.8494 605.1532 0.0000 0.0000 24185.3752 -37235.2460 307.3509 -61420.6211 -37054.9315 309.7446 -9.7301 -7.7812 352255.6712 -6.8268 -6.6972 PRESSURE: 48987500 -1.96458 -21.5212 -421.675 -21.5212 270.824 72.9179 -421.675 72.9179 234.881 GPRESSURE: 48987500 -71.9084 -142.195 -359.666 180.345 273.694 79.5465 -206.376 -60.8928 367.614 PRESSAVG: 48987500 -80.877 33.2562 -31.6953 33.2562 72.5693 48.7222 -31.6953 48.7222 7.5779 GPRESSAVG: 48987500 -79.5948 32.6118 -33.7089 33.4016 73.2261 51.0244 -27.9813 48.6562 7.39405 TIMING: 48987500 CPU: 95502.6, 0.00925943/step Wall: 95502.6, 0.00925943/step, 2.60421 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48987500 1956.2946 10494.7237 6936.7364 94.3550 -81555.3110 725.8110 0.0000 0.0000 24338.1414 -37009.2489 309.2923 -61347.3902 -36838.2409 309.4202 167.9136 189.8000 351004.9468 -0.2432 0.3418 PRESSURE: 48988000 343.462 -261.667 -356.94 -261.667 152.447 373.978 -356.94 373.978 416.397 GPRESSURE: 48988000 255.407 -353.68 -305.656 -189.12 328.668 440.725 -357.291 171.877 376.566 PRESSAVG: 48988000 53.5674 -9.91376 -33.2163 -9.91376 -3.76963 77.8215 -33.2163 77.8215 8.81779 GPRESSAVG: 48988000 52.1131 -12.0923 -33.1602 -11.2647 -4.3585 76.6018 -35.4317 79.1872 8.8696 TIMING: 48988000 CPU: 95507.2, 0.00922625/step Wall: 95507.2, 0.00922625/step, 2.5936 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48988000 1920.3577 10372.5139 6935.7557 105.9565 -81497.2182 780.5185 0.0000 0.0000 24202.9146 -37179.2014 307.5738 -61382.1160 -37000.8722 308.9648 304.1020 320.2135 350774.4323 19.5385 18.8747 LDB: ============= START OF LOAD BALANCING ============== 95510.6 LDB: ============== END OF LOAD BALANCING =============== 95510.6 LDB: =============== DONE WITH MIGRATION ================ 95510.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95511 LDB: Largest compute 3084 load 0.044027 is 13.5% of average load 0.327133 LDB: Average compute 0.011163 is 3.4% of average load 0.327133 LDB: TIME 95511 LOAD: AVG 0.327133 MAX 0.350291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95511 LOAD: AVG 0.327133 MAX 0.350291 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95511 LOAD: AVG 0.327133 MAX 0.344869 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95511 LDB: =============== DONE WITH MIGRATION ================ 95511 Info: useSync: 1 useProxySync: 0 PRESSURE: 48988500 313.213 4.47527 -97.3141 4.47527 -174.524 135.199 -97.3141 135.199 -104.792 GPRESSURE: 48988500 352.607 23.2582 80.4958 190.527 -208.544 140.26 -154.577 4.8022 -7.64517 PRESSAVG: 48988500 -9.52066 -86.0193 5.89539 -86.0193 29.6259 20.5784 5.89539 20.5784 -7.57825 GPRESSAVG: 48988500 -8.59533 -84.7068 7.14154 -83.5321 31.531 19.1357 4.3048 20.7301 -7.92791 TIMING: 48988500 CPU: 95511.8, 0.00924462/step Wall: 95511.8, 0.00924462/step, 2.59748 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48988500 1944.3256 10416.6181 6873.9413 85.9038 -81434.4543 743.3549 0.0000 0.0000 24494.4208 -36875.8898 311.2783 -61370.3107 -36692.2040 309.6860 11.2990 45.4726 351640.8503 4.1757 5.0026 PRESSURE: 48989000 -406.302 283.332 32.2916 283.332 -230.015 -58.93 32.2916 -58.93 -29.2731 GPRESSURE: 48989000 -447.019 89.0211 129.084 70.1318 -204.982 -111.516 -50.1306 -32.3792 35.2566 PRESSAVG: 48989000 11.3722 46.3982 38.7828 46.3982 19.8939 -14.5707 38.7828 -14.5707 8.48805 GPRESSAVG: 48989000 10.7741 44.3953 40.0643 44.2674 19.2723 -14.8612 39.3587 -14.7259 8.254 TIMING: 48989000 CPU: 95516.4, 0.00918904/step Wall: 95516.4, 0.00918904/step, 2.58059 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48989000 1904.7706 10487.0939 6882.6034 90.8306 -81075.3260 501.7189 0.0000 0.0000 24231.3784 -36976.9302 307.9355 -61208.3086 -36806.1300 310.0623 -221.8635 -205.5813 350583.7709 13.2514 12.7668 PRESSURE: 48989500 -141.119 -121.515 192.785 -121.515 -439.944 -256.422 192.785 -256.422 540.033 GPRESSURE: 48989500 -198.305 -92.8313 313.462 -81.5102 -138.763 -224.554 158.9 -263.572 346.058 PRESSAVG: 48989500 26.3115 71.5215 -32.7978 71.5215 -22.8659 0.969052 -32.7978 0.969052 -2.85587 GPRESSAVG: 48989500 25.5669 70.6506 -32.788 71.4132 -22.5747 2.89402 -33.0656 1.37236 -2.08635 TIMING: 48989500 CPU: 95521.1, 0.00924481/step Wall: 95521.1, 0.00924481/step, 2.59497 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48989500 1887.1512 10413.7775 6891.3426 82.8351 -81234.4953 556.9826 0.0000 0.0000 24442.8467 -36959.5596 310.6229 -61402.4063 -36772.5511 309.6714 -13.6770 2.9965 351138.5676 0.1966 0.3019 LDB: ============= START OF LOAD BALANCING ============== 95525.4 LDB: ============== END OF LOAD BALANCING =============== 95525.4 LDB: =============== DONE WITH MIGRATION ================ 95525.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95525.7 LDB: Largest compute 3084 load 0.044002 is 13.4% of average load 0.328540 LDB: Average compute 0.011206 is 3.4% of average load 0.328540 LDB: TIME 95525.7 LOAD: AVG 0.32854 MAX 0.349477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95525.7 LOAD: AVG 0.32854 MAX 0.349477 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95525.7 LOAD: AVG 0.32854 MAX 0.346332 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95525.7 LDB: =============== DONE WITH MIGRATION ================ 95525.7 Info: useSync: 1 useProxySync: 0 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 -437.195 105.559 -339.199 105.559 -24.1581 212.088 -339.199 212.088 -357.974 GPRESSURE: 48990000 -413.117 164.922 -405.94 185.147 -36.1637 183.869 -195.39 89.073 -373.414 PRESSAVG: 48990000 60.6051 13.7663 14.7865 13.7663 -61.0794 -36.2589 14.7865 -36.2589 41.6663 GPRESSAVG: 48990000 60.5874 12.652 15.849 15.8285 -59.9498 -35.9353 14.7914 -36.2242 41.9124 TIMING: 48990000 CPU: 95525.7, 0.00930081/step Wall: 95525.7, 0.00930081/step, 2.6094 hours remaining, 3950.980469 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: 48990000 1953.2327 10486.7698 6856.5740 77.6666 -81397.6665 566.9053 0.0000 0.0000 24427.1559 -37029.3624 310.4235 -61456.5182 -36844.7412 310.8716 -273.1089 -274.2318 352393.8052 13.7307 14.1834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48990000 PRESSURE: 48990500 -72.0398 -18.23 -105.013 -18.23 -178.35 -264.817 -105.013 -264.817 108.266 GPRESSURE: 48990500 37.4417 -210.276 -117.387 87.4069 -58.8993 -124.692 -112.948 -426.095 -29.338 PRESSAVG: 48990500 43.7518 -11.3418 -13.7167 -11.3418 -68.839 33.8861 -13.7167 33.8861 17.0975 GPRESSAVG: 48990500 42.9865 -11.4518 -14.856 -12.4182 -68.8569 34.7965 -14.3723 34.1392 17.2774 TIMING: 48990500 CPU: 95530.3, 0.00920068/step Wall: 95530.3, 0.00920068/step, 2.58002 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48990500 1887.1663 10482.0853 6876.1941 92.4310 -81402.6799 672.8573 0.0000 0.0000 24515.5774 -36876.3687 311.5471 -61391.9460 -36687.6383 310.3595 -47.3746 -16.9318 351148.7817 -2.6633 -2.8643 PRESSURE: 48991000 412.24 276.126 108.38 276.126 343.321 58.9322 108.38 58.9322 -102.919 GPRESSURE: 48991000 498.467 130.396 -122.871 326.344 244.963 35.3843 161.185 -141.841 -6.86034 PRESSAVG: 48991000 -31.5748 15.4935 -13.2128 15.4935 10.3952 46.8507 -13.2128 46.8507 -0.628112 GPRESSAVG: 48991000 -31.9039 14.7573 -12.8825 15.9173 11.0678 45.7595 -13.9574 47.184 -1.00415 TIMING: 48991000 CPU: 95534.9, 0.00919412/step Wall: 95534.9, 0.00919412/step, 2.57691 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48991000 1944.0786 10324.7898 6868.9411 84.7010 -81574.6736 883.3067 0.0000 0.0000 24407.7113 -37061.1451 310.1764 -61468.8564 -36880.2523 310.3577 217.5473 245.5232 350635.5355 -7.2692 -7.2801 LDB: ============= START OF LOAD BALANCING ============== 95540.1 LDB: ============== END OF LOAD BALANCING =============== 95540.1 LDB: =============== DONE WITH MIGRATION ================ 95540.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95540.5 LDB: Largest compute 3084 load 0.044264 is 13.5% of average load 0.328407 LDB: Average compute 0.011192 is 3.4% of average load 0.328407 LDB: TIME 95540.5 LOAD: AVG 0.328407 MAX 0.351162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95540.5 LOAD: AVG 0.328407 MAX 0.351162 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95540.5 LOAD: AVG 0.328407 MAX 0.346059 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95540.5 LDB: =============== DONE WITH MIGRATION ================ 95540.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48991500 -204.423 467.812 94.1211 467.812 -371.822 182.04 94.1211 182.04 -112.037 GPRESSURE: 48991500 -250.687 414.352 131.062 389.328 -286.917 190.52 115.114 67.4881 -66.9128 PRESSAVG: 48991500 -8.85898 96.4396 -21.271 96.4396 3.59081 -7.97907 -21.271 -7.97907 -5.28492 GPRESSAVG: 48991500 -9.86472 98.6503 -20.8442 95.9359 3.93971 -8.54942 -21.51 -6.76368 -4.6352 TIMING: 48991500 CPU: 95539.5, 0.00926507/step Wall: 95539.5, 0.00926507/step, 2.59551 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48991500 1890.5061 10390.8756 6882.7946 83.6697 -81383.8139 595.3048 0.0000 0.0000 24356.7959 -37183.8672 309.5293 -61540.6631 -36997.7759 309.5972 -229.4274 -201.5056 350822.6432 -3.5177 -3.5201 PRESSURE: 48992000 539.346 249.505 -159.075 249.505 372.09 -350.976 -159.075 -350.976 -247.191 GPRESSURE: 48992000 541.51 326.505 -217.632 111.049 294.279 -466.683 -204.857 -359.915 -87.3799 PRESSAVG: 48992000 -35.8956 18.3448 -13.5839 18.3448 37.5877 27.2518 -13.5839 27.2518 48.0418 GPRESSAVG: 48992000 -36.1417 18.9778 -13.9064 16.2475 36.8231 28.0145 -14.9657 27.7227 48.6256 TIMING: 48992000 CPU: 95544.2, 0.00924274/step Wall: 95544.2, 0.00924274/step, 2.58797 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48992000 1920.0438 10578.4528 6909.6568 103.0094 -81554.2280 708.9062 0.0000 0.0000 24309.8181 -37024.3410 308.9323 -61334.1591 -36855.9699 310.1007 221.4150 249.4697 350191.7587 16.5780 16.4357 PRESSURE: 48992500 329.81 375.568 -176.38 375.568 -113.449 155.512 -176.38 155.512 51.8561 GPRESSURE: 48992500 421.283 366.021 -267.87 230.367 -155.39 203.004 -208.602 133.95 91.3173 PRESSAVG: 48992500 -41.907 0.69161 -19.7244 0.69161 -3.10624 54.3683 -19.7244 54.3683 -28.0935 GPRESSAVG: 48992500 -41.4562 1.72846 -21.0106 1.0908 -1.60272 53.6448 -20.7207 54.202 -31.5743 TIMING: 48992500 CPU: 95548.7, 0.00918363/step Wall: 95548.7, 0.00918363/step, 2.57014 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48992500 1936.3838 10516.2471 6889.2315 83.1636 -81266.6601 556.4293 0.0000 0.0000 24344.6822 -36940.5228 309.3754 -61285.2049 -36765.1013 311.3236 89.4058 119.0699 350741.7731 -24.3689 -24.8777 LDB: ============= START OF LOAD BALANCING ============== 95554.9 LDB: ============== END OF LOAD BALANCING =============== 95554.9 LDB: =============== DONE WITH MIGRATION ================ 95554.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95555.3 LDB: Largest compute 3084 load 0.044688 is 13.6% of average load 0.328594 LDB: Average compute 0.011221 is 3.4% of average load 0.328594 LDB: TIME 95555.3 LOAD: AVG 0.328594 MAX 0.350883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95555.3 LOAD: AVG 0.328594 MAX 0.350883 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95555.3 LOAD: AVG 0.328594 MAX 0.345744 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95555.3 LDB: =============== DONE WITH MIGRATION ================ 95555.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48993000 -156.358 -212.253 152.696 -212.253 520.814 -18.0974 152.696 -18.0974 197.148 GPRESSURE: 48993000 -20.9311 -32.8252 137.102 -132.028 350.975 -104.957 19.3857 -214.735 267.761 PRESSAVG: 48993000 -19.1049 47.7826 -20.8443 47.7826 5.5596 70.3393 -20.8443 70.3393 3.34675 GPRESSAVG: 48993000 -20.6932 48.0647 -19.7256 47.8737 3.97034 69.2969 -22.0509 69.9748 5.65 TIMING: 48993000 CPU: 95553.4, 0.00927813/step Wall: 95553.4, 0.00927812/step, 2.5953 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48993000 1914.9533 10407.9207 6867.4224 92.2192 -81249.6840 627.2206 0.0000 0.0000 24498.4487 -36841.4990 311.3295 -61339.9477 -36673.0800 310.7006 187.2009 199.2681 351610.1407 -3.3995 -3.6910 PRESSURE: 48993500 -293.352 -59.6323 -32.0298 -59.6323 -188.856 147.694 -32.0298 147.694 193.462 GPRESSURE: 48993500 -380.038 -72.6026 4.07908 87.8372 -163.836 106.284 32.6934 72.7351 253.581 PRESSAVG: 48993500 63.857 7.03311 -34.6285 7.03311 -2.56768 38.4912 -34.6285 38.4912 4.30426 GPRESSAVG: 48993500 63.0887 8.00775 -34.4454 9.30056 -1.05853 38.6444 -31.9022 38.9505 4.03209 TIMING: 48993500 CPU: 95558, 0.00923766/step Wall: 95558, 0.00923766/step, 2.5827 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48993500 1906.1828 10455.3684 6917.3209 75.0134 -81481.9346 587.0097 0.0000 0.0000 24337.4736 -37203.5659 309.2838 -61541.0395 -37023.3299 309.6198 -96.2485 -96.7645 350829.4864 21.8645 22.0208 PRESSURE: 48994000 226.146 -250.303 290.961 -250.303 -527.002 303.084 290.961 303.084 -812.204 GPRESSURE: 48994000 152.439 -229.139 234.239 -310.721 -506.467 216.596 385.889 169.361 -738.124 PRESSAVG: 48994000 -22.2668 20.1759 5.13536 20.1759 -20.6519 -55.713 5.13536 -55.713 -18.1164 GPRESSAVG: 48994000 -20.3665 22.2446 5.12792 20.7585 -21.3694 -56.8277 4.96251 -56.5279 -20.21 TIMING: 48994000 CPU: 95562.6, 0.00925665/step Wall: 95562.6, 0.00925665/step, 2.58672 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48994000 1987.0233 10461.9512 6871.8440 94.4501 -81604.4415 762.4286 0.0000 0.0000 24456.3613 -36970.3830 310.7946 -61426.7443 -36785.7023 310.1651 -371.0199 -364.0506 351869.0351 -20.3450 -20.6486 PRESSURE: 48994500 74.8462 -81.4344 -253.389 -81.4344 265.942 -6.17651 -253.389 -6.17651 -274.603 GPRESSURE: 48994500 169.153 -25.1559 -256.134 -117.068 225.614 108.692 -85.0965 -83.9063 -231.386 PRESSAVG: 48994500 11.3591 -17.3156 47.7154 -17.3156 -33.0227 -35.0988 47.7154 -35.0988 16.9469 GPRESSAVG: 48994500 11.7319 -17.8969 47.8251 -17.2079 -33.1748 -35.8833 48.6812 -34.6283 18.3135 TIMING: 48994500 CPU: 95567.3, 0.00926278/step Wall: 95567.3, 0.00926278/step, 2.58714 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48994500 1959.0907 10365.5950 6856.2083 84.7544 -81675.1290 870.2292 0.0000 0.0000 24595.2652 -36943.9862 312.5598 -61539.2514 -36759.7665 310.5089 22.0619 54.4604 350687.5460 -1.5722 -1.0432 LDB: ============= START OF LOAD BALANCING ============== 95569.7 LDB: ============== END OF LOAD BALANCING =============== 95569.7 LDB: =============== DONE WITH MIGRATION ================ 95569.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95570.1 LDB: Largest compute 3084 load 0.041472 is 12.6% of average load 0.329351 LDB: Average compute 0.011212 is 3.4% of average load 0.329351 LDB: TIME 95570.1 LOAD: AVG 0.329351 MAX 0.355114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95570.1 LOAD: AVG 0.329351 MAX 0.355114 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95570.1 LOAD: AVG 0.329351 MAX 0.347177 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95570.1 LDB: =============== DONE WITH MIGRATION ================ 95570.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48995000 WRITING COORDINATES TO RESTART FILE AT STEP 48995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48995000 -508.438 -170.453 -298.102 -170.453 -187.514 -36.9764 -298.102 -36.9764 17.7928 GPRESSURE: 48995000 -491.508 -274.9 -412.797 -43.1636 -89.0148 -85.2359 -114.157 -236.574 -96.132 PRESSAVG: 48995000 30.6332 -12.145 -8.93283 -12.145 12.0129 23.7235 -8.93283 23.7235 12.9226 GPRESSAVG: 48995000 28.6336 -11.1322 -8.82015 -12.6036 10.1432 22.5359 -9.18963 23.0727 13.6075 TIMING: 48995000 CPU: 95572, 0.0093971/step Wall: 95572, 0.00939711/step, 2.62336 hours remaining, 3950.980469 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: 48995000 1932.7810 10522.7805 6888.0822 99.5268 -81350.0442 623.1957 0.0000 0.0000 24397.8498 -36885.8282 310.0510 -61283.6780 -36704.6016 311.4123 -226.0530 -225.5517 349950.7911 18.5229 17.4614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48995000 PRESSURE: 48995500 450.468 -138.824 4.46209 -138.824 473.923 -213.129 4.46209 -213.129 538.082 GPRESSURE: 48995500 515.659 -213.044 66.2183 36.6169 497.62 -33.2304 101.49 -317.208 478.673 PRESSAVG: 48995500 66.1276 13.036 10.2915 13.036 -12.0804 -44.3696 10.2915 -44.3696 12.2259 GPRESSAVG: 48995500 66.9706 13.33 9.95972 12.8227 -12.0523 -43.5255 8.33919 -44.5476 13.1492 TIMING: 48995500 CPU: 95576.6, 0.00923044/step Wall: 95576.6, 0.00923044/step, 2.57555 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48995500 1907.9196 10488.6947 6891.4374 78.4089 -81486.4194 864.1439 0.0000 0.0000 24335.9723 -36919.8425 309.2647 -61255.8148 -36750.7273 310.5442 487.4907 497.3174 350095.1871 22.0910 22.6892 PRESSURE: 48996000 631.916 -175.209 617.188 -175.209 -73.4306 31.8776 617.188 31.8776 -164.681 GPRESSURE: 48996000 704.132 -151.058 428.546 -287.261 -61.5008 -39.9597 592.903 -138.738 -186.515 PRESSAVG: 48996000 30.2615 2.50893 52.2215 2.50893 -25.7788 -7.14816 52.2215 -7.14816 21.825 GPRESSAVG: 48996000 29.5792 0.0571675 52.3826 1.64992 -27.3561 -6.35901 52.4266 -8.81002 21.7093 TIMING: 48996000 CPU: 95581.2, 0.00918007/step Wall: 95581.2, 0.00918007/step, 2.56022 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48996000 1920.8922 10382.5143 6893.4462 92.2197 -81583.3435 799.3852 0.0000 0.0000 24438.7537 -37056.1322 310.5709 -61494.8858 -36877.0386 310.0597 131.2681 152.0387 351284.6606 8.7693 7.9774 LDB: ============= START OF LOAD BALANCING ============== 95584.5 LDB: ============== END OF LOAD BALANCING =============== 95584.5 LDB: =============== DONE WITH MIGRATION ================ 95584.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95584.9 LDB: Largest compute 3084 load 0.044234 is 13.4% of average load 0.329078 LDB: Average compute 0.011214 is 3.4% of average load 0.329078 LDB: TIME 95584.9 LOAD: AVG 0.329078 MAX 0.355091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95584.9 LOAD: AVG 0.329078 MAX 0.355091 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95584.9 LOAD: AVG 0.329078 MAX 0.346937 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95584.9 LDB: =============== DONE WITH MIGRATION ================ 95584.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48996500 -301.945 223.632 -253.185 223.632 -205.83 -85.6731 -253.185 -85.6731 -540.712 GPRESSURE: 48996500 -446.67 310.396 -374.972 148.961 -132.778 -105.431 -44.1885 70.6127 -419.138 PRESSAVG: 48996500 32.9001 25.8268 -9.45476 25.8268 -18.9846 -44.2221 -9.45476 -44.2221 -5.98441 GPRESSAVG: 48996500 33.2275 28.9664 -9.40718 27.2813 -19.6694 -43.8907 -10.8027 -42.7995 -5.75114 TIMING: 48996500 CPU: 95585.8, 0.0092298/step Wall: 95585.8, 0.0092298/step, 2.57281 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48996500 1908.3761 10489.1317 6873.2962 100.5401 -81502.4139 577.9768 0.0000 0.0000 24281.3066 -37271.7864 308.5700 -61553.0930 -37092.3325 308.9148 -349.4956 -332.8618 350303.2974 2.6437 2.6023 PRESSURE: 48997000 -449.451 -86.6246 233.858 -86.6246 -211.87 69.2822 233.858 69.2822 373.435 GPRESSURE: 48997000 -485.633 -100.283 179.823 88.0042 -99.2647 232.318 179.726 19.288 311.6 PRESSAVG: 48997000 -17.0555 -59.8367 39.6887 -59.8367 -30.6622 25.8165 39.6887 25.8165 11.6513 GPRESSAVG: 48997000 -14.4573 -59.5528 39.2202 -60.4098 -29.8683 26.1485 40.674 27.0831 10.2215 TIMING: 48997000 CPU: 95590.4, 0.00922272/step Wall: 95590.4, 0.00922272/step, 2.56955 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48997000 1942.8250 10418.2691 6880.0221 93.7359 -81557.1099 742.1578 0.0000 0.0000 24270.2619 -37209.8380 308.4296 -61480.1000 -37035.0887 309.7259 -95.9622 -91.0994 349798.4149 -12.0221 -11.3681 PRESSURE: 48997500 -72.1355 -0.56952 99.5616 -0.56952 -365.423 126.082 99.5616 126.082 -327.983 GPRESSURE: 48997500 -138.033 23.0262 95.8064 -33.1132 -215.206 94.6786 259.008 -13.0815 -359.583 PRESSAVG: 48997500 -33.6629 -11.1937 28.7257 -11.1937 -28.0008 43.7822 28.7257 43.7822 -12.0207 GPRESSAVG: 48997500 -33.7478 -11.3519 27.9086 -12.5632 -26.9697 44.5104 28.2265 41.5078 -12.8639 TIMING: 48997500 CPU: 95595, 0.00916311/step Wall: 95595, 0.00916311/step, 2.55167 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48997500 1902.6719 10294.0240 6887.9614 99.7910 -81366.6720 513.9736 0.0000 0.0000 24488.1533 -37180.0968 311.1986 -61668.2501 -37004.9687 308.9923 -255.1804 -237.6073 351136.7155 -24.5615 -24.5271 LDB: ============= START OF LOAD BALANCING ============== 95599.3 LDB: ============== END OF LOAD BALANCING =============== 95599.3 LDB: =============== DONE WITH MIGRATION ================ 95599.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95599.6 LDB: Largest compute 3084 load 0.046604 is 14.1% of average load 0.329880 LDB: Average compute 0.011256 is 3.4% of average load 0.329880 LDB: TIME 95599.6 LOAD: AVG 0.32988 MAX 0.352883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95599.6 LOAD: AVG 0.32988 MAX 0.352883 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95599.6 LOAD: AVG 0.32988 MAX 0.347437 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95599.6 LDB: =============== DONE WITH MIGRATION ================ 95599.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48998000 69.3825 -407.298 -128.421 -407.298 -372.311 -214.98 -128.421 -214.98 -555.277 GPRESSURE: 48998000 96.061 -205.691 -153.927 -362.065 -335.164 -243.139 37.8684 -117.81 -569.892 PRESSAVG: 48998000 -5.67642 27.5079 15.7767 27.5079 52.8029 1.0951 15.7767 1.0951 4.54367 GPRESSAVG: 48998000 -6.03403 27.5225 16.6924 29.4509 53.063 0.843411 16.9745 -0.393634 4.43038 TIMING: 48998000 CPU: 95599.6, 0.00921171/step Wall: 95599.6, 0.00921171/step, 2.56393 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48998000 1894.4028 10432.9875 6842.0925 87.2662 -81077.2188 376.1797 0.0000 0.0000 24685.0983 -36759.1917 313.7014 -61444.2900 -36571.9146 311.2343 -286.0684 -269.6650 349841.6402 17.2234 17.1531 PRESSURE: 48998500 -298.612 -90.8083 496.362 -90.8083 39.4386 258.484 496.362 258.484 394.711 GPRESSURE: 48998500 -303.279 -127.144 258.481 37.8297 101.098 352.952 611.741 163.875 359.631 PRESSAVG: 48998500 -64.4944 -3.44947 2.1414 -3.44947 -36.7522 28.0453 2.1414 28.0453 20.724 GPRESSAVG: 48998500 -62.3136 -5.14176 3.49454 -5.5425 -36.0411 28.6008 0.717205 28.4534 20.4999 TIMING: 48998500 CPU: 95604.2, 0.00921944/step Wall: 95604.2, 0.00921944/step, 2.5648 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48998500 1870.1956 10423.5727 6848.7309 93.3612 -81543.7681 720.9443 0.0000 0.0000 24499.8985 -37087.0650 311.3479 -61586.9635 -36905.1505 310.5406 45.1793 52.4836 351310.1565 -26.8409 -25.9516 PRESSURE: 48999000 546.256 -380.751 -302.485 -380.751 337.749 173.542 -302.485 173.542 327.282 GPRESSURE: 48999000 552.509 -345.982 -450.799 -310.415 452.377 65.7141 -112.506 65.7942 270.396 PRESSAVG: 48999000 11.9931 23.9376 -22.5287 23.9376 -14.1431 -5.65977 -22.5287 -5.65977 10.6935 GPRESSAVG: 48999000 11.2506 24.1165 -24.0726 25.0366 -13.1008 -9.19122 -21.0627 -5.27958 13.0191 TIMING: 48999000 CPU: 95608.8, 0.00916484/step Wall: 95608.8, 0.00916484/step, 2.54834 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48999000 1868.9007 10472.9199 6910.3542 82.4262 -81448.6763 755.6073 0.0000 0.0000 24339.9570 -37018.5111 309.3153 -61358.4681 -36849.7822 310.6118 403.7625 425.0942 351602.1254 2.8478 3.7230 LDB: ============= START OF LOAD BALANCING ============== 95614 LDB: ============== END OF LOAD BALANCING =============== 95614 LDB: =============== DONE WITH MIGRATION ================ 95614 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95614.4 LDB: Largest compute 3083 load 0.042824 is 13.0% of average load 0.329188 LDB: Average compute 0.011208 is 3.4% of average load 0.329188 LDB: TIME 95614.4 LOAD: AVG 0.329188 MAX 0.351582 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95614.4 LOAD: AVG 0.329188 MAX 0.351582 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95614.4 LOAD: AVG 0.329188 MAX 0.346928 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95614.4 LDB: =============== DONE WITH MIGRATION ================ 95614.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48999500 118.571 -7.39915 55.1901 -7.39915 304.887 449.475 55.1901 449.475 116.221 GPRESSURE: 48999500 105.198 45.6765 115.669 -53.1521 297.357 445.312 124.626 299.199 168.954 PRESSAVG: 48999500 -29.152 8.59704 20.9201 8.59704 17.5909 -4.72553 20.9201 -4.72553 10.6479 GPRESSAVG: 48999500 -26.5788 8.6189 20.1083 7.72432 16.9287 -5.16549 19.35 -2.87994 10.4225 TIMING: 48999500 CPU: 95613.4, 0.00924291/step Wall: 95613.4, 0.0092429/step, 2.56876 hours remaining, 3950.980469 MB of memory in use. ENERGY: 48999500 1884.0469 10351.1922 6921.2301 88.2116 -81678.5548 704.1020 0.0000 0.0000 24656.9116 -37072.8603 313.3432 -61729.7719 -36897.9684 310.1964 179.8931 190.5026 351129.7426 -0.3044 0.2575 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 -401.229 157.293 -112.433 157.293 18.6826 -299.122 -112.433 -299.122 -69.8292 GPRESSURE: 49000000 -367.926 25.3915 -106.022 219.337 54.3596 -292.794 -88.8616 -135.375 -124.161 PRESSAVG: 49000000 -24.0533 1.57675 -4.71461 1.57675 53.0028 2.09843 -4.71461 2.09843 21.051 GPRESSAVG: 49000000 -24.2982 3.13453 -5.29235 1.23311 52.023 2.64013 -5.49283 1.90885 20.1811 TIMING: 49000000 CPU: 95618, 0.00921985/step Wall: 95618, 0.00921985/step, 2.56107 hours remaining, 3950.980469 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: 49000000 1872.1824 10294.4727 6935.6921 91.6008 -81609.4756 753.3044 0.0000 0.0000 24319.7688 -37342.4545 309.0588 -61662.2233 -37169.4129 309.7452 -150.7919 -145.9093 350806.8253 16.6668 15.9686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000000 PRESSURE: 49000500 -562.353 -87.9487 239.896 -87.9487 125.245 362.907 239.896 362.907 -812.763 GPRESSURE: 49000500 -505.96 -93.3734 228.637 -77.5939 -14.6953 281.008 189.391 234.171 -784.577 PRESSAVG: 49000500 -50.2001 16.6338 49.1566 16.6338 15.1032 -3.00869 49.1566 -3.00869 -15.559 GPRESSAVG: 49000500 -49.8289 14.5546 50.7134 17.0813 16.4913 -3.45844 49.138 -2.70432 -15.4501 TIMING: 49000500 CPU: 95622.6, 0.00924053/step Wall: 95622.6, 0.00924053/step, 2.56553 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49000500 1924.8953 10418.3041 6885.4799 82.6439 -81405.1614 463.3990 0.0000 0.0000 24260.4885 -37369.9508 308.3054 -61630.4392 -37193.5567 308.7405 -416.6240 -435.0774 348653.1479 -16.8853 -16.2625 LDB: ============= START OF LOAD BALANCING ============== 95628.8 LDB: ============== END OF LOAD BALANCING =============== 95628.8 LDB: =============== DONE WITH MIGRATION ================ 95628.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95629.2 LDB: Largest compute 3084 load 0.046251 is 14.0% of average load 0.329320 LDB: Average compute 0.011240 is 3.4% of average load 0.329320 LDB: TIME 95629.2 LOAD: AVG 0.32932 MAX 0.354728 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95629.2 LOAD: AVG 0.32932 MAX 0.354728 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95629.2 LOAD: AVG 0.32932 MAX 0.346157 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95629.2 LDB: =============== DONE WITH MIGRATION ================ 95629.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49001000 -644.687 -75.8442 -59.7204 -75.8442 29.2233 -60.367 -59.7204 -60.367 -609.44 GPRESSURE: 49001000 -510.152 -64.0751 -15.8657 -119.997 -22.8256 -198.793 -122.906 -236.382 -582.916 PRESSAVG: 49001000 49.5073 33.118 -10.8825 33.118 21.7926 2.76889 -10.8825 2.76889 32.1574 GPRESSAVG: 49001000 48.4794 34.9992 -13.5092 33.6094 21.7476 4.01526 -10.7813 1.40818 33.6065 TIMING: 49001000 CPU: 95627.3, 0.00925907/step Wall: 95627.3, 0.00925907/step, 2.56939 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49001000 1928.5909 10372.0077 6863.1299 86.7090 -81504.3089 676.3797 0.0000 0.0000 24426.3695 -37151.1222 310.4135 -61577.4918 -36976.8469 308.7899 -408.3012 -371.9645 350229.7916 34.4858 34.6111 PRESSURE: 49001500 -251.958 -96.6226 -30.2462 -96.6226 218.358 -106.39 -30.2462 -106.39 118.955 GPRESSURE: 49001500 -186.598 -158.16 143.475 67.1725 247.741 -66.4237 24.5354 14.4596 123.14 PRESSAVG: 49001500 -26.7991 -23.8512 -45.6299 -23.8512 33.3745 47.4792 -45.6299 47.4792 0.681233 GPRESSAVG: 49001500 -26.4962 -24.2162 -44.4164 -21.5985 34.3087 49.2271 -45.1245 47.469 1.85921 TIMING: 49001500 CPU: 95631.8, 0.00917323/step Wall: 95631.8, 0.00917323/step, 2.5443 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49001500 1885.5352 10410.9668 6956.1100 88.2196 -81508.1756 693.7112 0.0000 0.0000 24365.6917 -37107.9410 309.6424 -61473.6328 -36920.3296 309.3394 28.4515 61.4274 349742.1033 2.4189 3.2239 PRESSURE: 49002000 53.3952 -17.3417 43.4 -17.3417 -33.6068 130.426 43.4 130.426 -350.062 GPRESSURE: 49002000 25.762 -114.806 28.8821 52.8529 -100.892 46.5238 108.492 4.70451 -277.085 PRESSAVG: 49002000 9.77646 -7.17819 23.1408 -7.17819 -21.1406 -20.9982 23.1408 -20.9982 15.9905 GPRESSAVG: 49002000 8.71699 -7.13736 23.2322 -8.33257 -20.1435 -20.3689 24.6353 -22.4654 16.8977 TIMING: 49002000 CPU: 95636.5, 0.00921736/step Wall: 95636.5, 0.00921736/step, 2.55526 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49002000 1912.3126 10366.9707 6935.0706 102.5878 -81096.8484 482.6874 0.0000 0.0000 24307.5152 -36989.7041 308.9031 -61297.2193 -36816.1630 310.3584 -110.0913 -117.4050 351283.1816 1.5421 1.8237 PRESSURE: 49002500 -140.763 145.612 -156.395 145.612 -191.548 -127.296 -156.395 -127.296 188.392 GPRESSURE: 49002500 -105.76 -183.779 111.076 199.16 -143.528 -102.438 -140.84 -137.597 199.218 PRESSAVG: 49002500 -11.8327 -29.3402 -12.186 -29.3402 7.23779 -13.2138 -12.186 -13.2138 -11.4787 GPRESSAVG: 49002500 -12.5897 -28.4203 -9.12264 -28.8935 7.96595 -13.0045 -9.01534 -12.1257 -10.7432 TIMING: 49002500 CPU: 95641.1, 0.00922942/step Wall: 95641.1, 0.00922942/step, 2.55732 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49002500 1933.3031 10436.6354 6906.1832 79.7276 -81436.2366 586.0029 0.0000 0.0000 24346.2117 -37148.1727 309.3948 -61494.3844 -36959.6632 310.3897 -47.9730 -16.6900 348896.0706 -5.3579 -5.1223 LDB: ============= START OF LOAD BALANCING ============== 95643.5 LDB: ============== END OF LOAD BALANCING =============== 95643.5 LDB: =============== DONE WITH MIGRATION ================ 95643.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95643.9 LDB: Largest compute 3084 load 0.044622 is 13.5% of average load 0.330226 LDB: Average compute 0.011285 is 3.4% of average load 0.330226 LDB: TIME 95643.9 LOAD: AVG 0.330226 MAX 0.352336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95643.9 LOAD: AVG 0.330226 MAX 0.352336 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95643.9 LOAD: AVG 0.330226 MAX 0.348001 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95643.9 LDB: =============== DONE WITH MIGRATION ================ 95643.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49003000 -58.4119 207.484 168.254 207.484 -223.792 -203.774 168.254 -203.774 384.763 GPRESSURE: 49003000 -112.211 207.85 84.6926 299.742 -131.373 -208.349 193.47 -194.514 449.161 PRESSAVG: 49003000 -2.46516 7.22115 -33.8703 7.22115 3.19064 -54.0863 -33.8703 -54.0863 28.4153 GPRESSAVG: 49003000 -2.02232 6.22389 -35.7496 8.96077 3.6376 -51.7711 -33.9355 -54.3859 28.0454 TIMING: 49003000 CPU: 95645.7, 0.00927949/step Wall: 95645.7, 0.00927949/step, 2.5699 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49003000 1916.6911 10473.0048 6941.0117 87.7966 -81661.7648 717.7969 0.0000 0.0000 24275.1441 -37250.3197 308.4917 -61525.4638 -37066.5251 309.3075 34.1863 68.5258 350069.1229 9.7136 9.8869 PRESSURE: 49003500 -561.989 54.6962 164.481 54.6962 529.196 76.739 164.481 76.739 -740.294 GPRESSURE: 49003500 -285.575 -21.4435 170.855 201.444 364.867 170.114 49.1357 88.6375 -814.328 PRESSAVG: 49003500 2.24082 34.9628 -62.5925 34.9628 12.4213 -26.3461 -62.5925 -26.3461 -1.76209 GPRESSAVG: 49003500 3.94458 35.8416 -62.4707 35.7379 11.5748 -27.5333 -63.0921 -29.4263 -0.959029 TIMING: 49003500 CPU: 95650.3, 0.00923533/step Wall: 95650.3, 0.00923533/step, 2.55639 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49003500 1892.1459 10547.9465 6943.9179 87.7944 -81547.1261 562.9597 0.0000 0.0000 24248.9838 -37263.3780 308.1592 -61512.3618 -37081.2373 309.4266 -257.6953 -245.0119 350453.9956 4.3000 4.8534 PRESSURE: 49004000 -458.803 -281.219 -51.7324 -281.219 -104.64 74.7641 -51.7324 74.7641 -219.959 GPRESSURE: 49004000 -361.11 -218.752 -170.051 -157.338 -109.228 30.2986 143.307 -13.3125 -203.142 PRESSAVG: 49004000 -2.71597 -20.5435 -37.4143 -20.5435 8.86879 10.5045 -37.4143 10.5045 2.11596 GPRESSAVG: 49004000 -2.96857 -20.5405 -37.5748 -19.1749 9.99546 10.3658 -38.2661 11.5542 1.35486 TIMING: 49004000 CPU: 95654.9, 0.00924201/step Wall: 95654.9, 0.00924201/step, 2.55696 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49004000 1878.2859 10422.6165 6907.7112 98.5208 -81449.5834 632.8819 0.0000 0.0000 24386.7115 -37122.8557 309.9095 -61509.5672 -36946.0104 310.2469 -261.1340 -224.4934 349383.2165 2.7563 2.7939 LDB: ============= START OF LOAD BALANCING ============== 95658.3 LDB: ============== END OF LOAD BALANCING =============== 95658.3 LDB: =============== DONE WITH MIGRATION ================ 95658.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95658.7 LDB: Largest compute 3084 load 0.043236 is 13.1% of average load 0.330987 LDB: Average compute 0.011283 is 3.4% of average load 0.330987 LDB: TIME 95658.7 LOAD: AVG 0.330987 MAX 0.352629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95658.7 LOAD: AVG 0.330987 MAX 0.352629 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95658.7 LOAD: AVG 0.330987 MAX 0.348152 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95658.7 LDB: =============== DONE WITH MIGRATION ================ 95658.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49004500 -439.104 52.0385 -5.13231 52.0385 -782.146 -115.115 -5.13231 -115.115 152.06 GPRESSURE: 49004500 -518.03 1.30769 15.8061 113.151 -638.417 73.4031 -188.133 -15.8156 78.8304 PRESSAVG: 49004500 26.3651 -16.5772 -15.5905 -16.5772 -43.3491 -37.3756 -15.5905 -37.3756 -25.2607 GPRESSAVG: 49004500 26.429 -16.0419 -15.9119 -17.9513 -44.0941 -35.6281 -12.9941 -36.5162 -24.6536 TIMING: 49004500 CPU: 95659.6, 0.00931174/step Wall: 95659.6, 0.00931174/step, 2.57495 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49004500 1854.1530 10496.2044 6984.4963 91.1171 -81588.5300 584.8703 0.0000 0.0000 24497.0484 -37080.6406 311.3117 -61577.6890 -36908.0291 310.0358 -356.3970 -359.2053 350679.1252 -14.0816 -14.1062 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 -418.588 174.538 305.811 174.538 182.505 -77.8156 305.811 -77.8156 -524.602 GPRESSURE: 49005000 -388.48 310.849 120.796 83.5542 204.466 -152.964 284.767 5.83439 -523.672 PRESSAVG: 49005000 20.8986 36.7493 -19.6941 36.7493 -37.4027 -56.2766 -19.6941 -56.2766 12.113 GPRESSAVG: 49005000 20.6645 35.1629 -21.7027 37.0664 -37.0865 -57.1011 -19.659 -55.639 10.5154 TIMING: 49005000 CPU: 95664.3, 0.00934069/step Wall: 95664.3, 0.00934069/step, 2.58166 hours remaining, 3950.980469 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: 49005000 1949.3472 10344.1046 6927.1033 91.9727 -81568.5460 741.9823 0.0000 0.0000 24376.5068 -37137.5291 309.7798 -61514.0359 -36963.6362 309.9177 -253.5619 -235.8952 350441.9477 -1.4637 -1.9689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49005000 PRESSURE: 49005500 62.4835 -214.695 184.47 -214.695 282.708 55.1715 184.47 55.1715 -45.7868 GPRESSURE: 49005500 -47.8164 -89.2084 194.875 -161.988 292.985 96.0587 -37.7059 -138.675 152.702 PRESSAVG: 49005500 76.9774 22.7015 52.8943 22.7015 -37.8843 -17.2413 52.8943 -17.2413 -25.4069 GPRESSAVG: 49005500 76.7033 21.7142 54.4653 21.4762 -41.1635 -16.327 55.9045 -16.902 -23.3338 TIMING: 49005500 CPU: 95668.9, 0.00924676/step Wall: 95668.9, 0.00924676/step, 2.55442 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49005500 1874.5505 10461.9491 6889.2227 88.2986 -81649.5783 741.9872 0.0000 0.0000 24212.8741 -37380.6960 307.7004 -61593.5702 -37209.0609 309.6889 99.8017 132.6233 348930.7277 4.5621 4.0687 LDB: ============= START OF LOAD BALANCING ============== 95673.2 LDB: ============== END OF LOAD BALANCING =============== 95673.2 LDB: =============== DONE WITH MIGRATION ================ 95673.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95673.6 LDB: Largest compute 3083 load 0.046155 is 14.0% of average load 0.328557 LDB: Average compute 0.011206 is 3.4% of average load 0.328557 LDB: TIME 95673.6 LOAD: AVG 0.328557 MAX 0.348096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95673.6 LOAD: AVG 0.328557 MAX 0.348096 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95673.6 LOAD: AVG 0.328557 MAX 0.345818 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95673.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95673.6 PRESSURE: 49006000 -309.011 -84.7254 160.305 -84.7254 493.24 -202.887 160.305 -202.887 -371.464 GPRESSURE: 49006000 -285.902 92.4706 115.2 -212.583 501.915 -371.17 230.532 -298.984 -368.923 PRESSAVG: 49006000 12.0172 -15.8133 24.0573 -15.8133 -14.2725 3.77322 24.0573 3.77322 -9.49241 GPRESSAVG: 49006000 12.5223 -14.6796 23.1298 -13.5409 -13.8092 3.11659 21.8363 0.859801 -9.67529 TIMING: 49006000 CPU: 95673.5, 0.00921462/step Wall: 95673.5, 0.00921462/step, 2.54426 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49006000 1930.1703 10443.4132 6913.2873 77.0764 -81537.0587 647.9040 0.0000 0.0000 24294.3295 -37230.8780 308.7355 -61525.2075 -37058.6499 308.9351 -62.4115 -50.9701 350969.8727 -3.9159 -3.6541 PRESSURE: 49006500 -201.711 356.671 -417.012 356.671 -64.4559 -77.7697 -417.012 -77.7697 -365.299 GPRESSURE: 49006500 -199.883 283.15 -231.354 294.658 -92.352 -144.664 4.58797 -183.213 -279.424 PRESSAVG: 49006500 22.1461 48.5748 14.0346 48.5748 -27.4737 -8.14828 14.0346 -8.14828 15.7921 GPRESSAVG: 49006500 21.6365 47.6038 14.8029 46.8643 -28.3805 -7.44039 16.6798 -7.23945 15.9381 TIMING: 49006500 CPU: 95678.1, 0.00924763/step Wall: 95678.1, 0.00924763/step, 2.55209 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49006500 1934.0732 10349.7354 6902.2295 95.8129 -81402.3775 625.4266 0.0000 0.0000 24389.8761 -37105.2238 309.9497 -61495.0999 -36931.4907 310.1930 -210.4889 -190.5531 350683.3411 3.4882 3.0647 PRESSURE: 49007000 -606.158 -429.866 -0.035884 -429.866 -238.614 127.445 -0.0358838 127.445 -581.365 GPRESSURE: 49007000 -530.262 -270.655 85.4471 -245.83 -179.438 252.093 -238.507 67.0275 -608.712 PRESSAVG: 49007000 -18.7538 -10.3659 -13.5307 -10.3659 -14.8415 -2.95763 -13.5307 -2.95763 -6.13496 GPRESSAVG: 49007000 -18.4579 -11.3131 -16.3608 -8.80164 -14.3603 -1.70105 -15.2427 -2.39637 -5.04206 TIMING: 49007000 CPU: 95682.8, 0.00927026/step Wall: 95682.8, 0.00927026/step, 2.55705 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49007000 1990.6670 10378.9726 6912.7366 88.6224 -81286.6924 438.3219 0.0000 0.0000 24273.9913 -37203.3805 308.4770 -61477.3718 -37020.8650 309.8791 -475.3792 -439.4706 349406.1245 -13.2434 -12.6201 LDB: ============= START OF LOAD BALANCING ============== 95688 LDB: ============== END OF LOAD BALANCING =============== 95688 LDB: =============== DONE WITH MIGRATION ================ 95688 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95688.4 LDB: Largest compute 3084 load 0.043979 is 13.4% of average load 0.329173 LDB: Average compute 0.011262 is 3.4% of average load 0.329173 LDB: TIME 95688.4 LOAD: AVG 0.329173 MAX 0.361048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95688.4 LOAD: AVG 0.329173 MAX 0.361048 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95688.4 LOAD: AVG 0.329173 MAX 0.346835 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95688.4 LDB: =============== DONE WITH MIGRATION ================ 95688.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49007500 -271.851 -427.593 218.693 -427.593 -475.161 282.364 218.693 282.364 -124.924 GPRESSURE: 49007500 -358.383 -376.918 122.28 -320.747 -444.673 199.539 -93.1065 -16.4984 -116.983 PRESSAVG: 49007500 2.75062 63.3231 -4.48536 63.3231 12.2339 -1.38004 -4.48536 -1.38004 0.661519 GPRESSAVG: 49007500 2.30358 62.7509 -6.7119 66.6921 12.6224 -1.59899 -4.24598 -2.87525 -0.799443 TIMING: 49007500 CPU: 95687.4, 0.00929707/step Wall: 95687.4, 0.00929707/step, 2.56315 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49007500 1970.2169 10452.8711 6901.3295 85.7856 -80945.6261 196.7832 0.0000 0.0000 24184.7911 -37153.8488 307.3435 -61338.6398 -36972.4132 310.6494 -290.6454 -306.6797 349506.0675 5.2153 4.7089 PRESSURE: 49008000 -70.1573 3.31528 295.586 3.31528 -502.462 558.047 295.586 558.047 327.445 GPRESSURE: 49008000 -20.6017 135.436 260.402 -68.7663 -459.329 576.434 229.216 245.124 281.355 PRESSAVG: 49008000 32.144 47.8388 4.39509 47.8388 -47.298 15.368 4.39509 15.368 -9.5218 GPRESSAVG: 49008000 31.6367 46.4602 5.02615 46.1767 -46.4667 16.1401 5.48342 16.2198 -10.8922 TIMING: 49008000 CPU: 95692, 0.00925111/step Wall: 95692, 0.00925111/step, 2.54919 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49008000 1851.4324 10461.5936 6915.5874 90.6363 -81313.4065 509.6116 0.0000 0.0000 24604.4559 -36880.0892 312.6766 -61484.5451 -36704.9068 310.2700 -81.7247 -66.1917 350411.4134 -8.2253 -8.5741 PRESSURE: 49008500 113.733 -80.5328 25.5991 -80.5328 -156.663 -334.264 25.5991 -334.264 248.846 GPRESSURE: 49008500 125.857 -55.9423 -166.179 -79.3238 9.2776 -515.84 109.802 -278.991 168.702 PRESSAVG: 49008500 25.69 -10.2051 19.8999 -10.2051 -33.1405 22.6379 19.8999 22.6379 4.83276 GPRESSAVG: 49008500 24.3955 -10.9427 20.1807 -9.61753 -35.3167 19.4752 19.1759 24.2216 5.34669 TIMING: 49008500 CPU: 95696.7, 0.00929489/step Wall: 95696.7, 0.00929489/step, 2.55997 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49008500 1901.5178 10346.2575 6919.1035 95.0085 -81384.1859 637.9665 0.0000 0.0000 24401.7703 -37082.5618 310.1009 -61484.3321 -36907.6450 310.6678 68.6388 101.2790 350807.9344 -0.8726 -1.8581 LDB: ============= START OF LOAD BALANCING ============== 95702.8 LDB: ============== END OF LOAD BALANCING =============== 95702.8 LDB: =============== DONE WITH MIGRATION ================ 95702.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95703.2 LDB: Largest compute 238 load 0.044293 is 13.5% of average load 0.328569 LDB: Average compute 0.011222 is 3.4% of average load 0.328569 LDB: TIME 95703.2 LOAD: AVG 0.328569 MAX 0.354659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95703.2 LOAD: AVG 0.328569 MAX 0.354659 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95703.2 LOAD: AVG 0.328569 MAX 0.345767 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95703.2 LDB: =============== DONE WITH MIGRATION ================ 95703.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49009000 270.892 -206.615 -333.578 -206.615 -122.704 -251.547 -333.578 -251.547 -259.294 GPRESSURE: 49009000 338.251 -143.452 -373.353 -211.184 -160.851 -270.933 -235.085 -173.809 -197.478 PRESSAVG: 49009000 51.0122 18.5677 12.5633 18.5677 -65.2782 20.1197 12.5633 20.1197 12.5374 GPRESSAVG: 49009000 52.3888 18.2714 13.324 18.893 -64.9222 21.1521 12.217 19.3895 13.1129 TIMING: 49009000 CPU: 95701.3, 0.00925634/step Wall: 95701.3, 0.00925634/step, 2.54806 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49009000 1957.2521 10347.4736 6921.4665 86.6683 -81384.4413 629.0161 0.0000 0.0000 24601.1768 -36841.3878 312.6350 -61442.5646 -36663.1138 310.1576 -37.0354 -6.6925 350560.3070 -0.5762 0.1932 PRESSURE: 49009500 -697.112 -1.37431 305.505 -1.37431 -468.787 -293.918 305.505 -293.918 -63.2534 GPRESSURE: 49009500 -736.035 -148.217 360.625 214.702 -437.024 -271.597 400.776 -261.564 -7.46134 PRESSAVG: 49009500 -0.0990991 -0.590118 65.934 -0.590118 52.3442 -5.51292 65.934 -5.51292 16.7111 GPRESSAVG: 49009500 0.526384 -0.386464 65.4222 -0.441552 51.2931 -8.11329 66.508 -6.17549 15.1214 TIMING: 49009500 CPU: 95705.9, 0.00927057/step Wall: 95705.9, 0.00927057/step, 2.55069 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49009500 1949.4697 10504.6804 6890.2873 90.6065 -81314.2458 492.9486 0.0000 0.0000 24445.7076 -36940.5457 310.6592 -61386.2533 -36774.1904 310.6199 -409.7174 -393.5070 350775.1868 22.9854 22.3136 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 -129.17 249.761 -116.822 249.761 307.572 -26.9962 -116.822 -26.9962 -162.148 GPRESSURE: 49010000 -180.039 291.75 -191.969 338.292 385.5 65.5626 -178.299 -46.0705 -163.09 PRESSAVG: 49010000 -27.8456 -21.462 23.7025 -21.462 -0.0815687 14.7818 23.7025 14.7818 13.3687 GPRESSAVG: 49010000 -27.4221 -20.794 23.2956 -20.5128 0.443889 13.8011 23.8891 14.9745 13.3759 TIMING: 49010000 CPU: 95710.6, 0.00931452/step Wall: 95710.6, 0.00931452/step, 2.56149 hours remaining, 3950.980469 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: 49010000 1936.3670 10377.5483 6894.7074 91.6121 -81433.8202 660.1269 0.0000 0.0000 24312.8697 -37160.5887 308.9711 -61473.4584 -36979.9703 309.8660 5.4179 14.1238 349894.8069 -4.8528 -4.5341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49010000 PRESSURE: 49010500 -301.711 -227.44 192.742 -227.44 -22.445 78.2038 192.742 78.2038 -25.7349 GPRESSURE: 49010500 -151.729 -83.7301 145.029 -394.003 -131.059 187.682 120.921 -22.5042 8.38587 PRESSAVG: 49010500 23.819 -41.45 -37.2457 -41.45 -60.8882 0.0978418 -37.2457 0.0978419 -4.66532 GPRESSAVG: 49010500 25.1959 -40.7375 -35.046 -41.9836 -60.6737 0.956043 -40.9875 -1.28149 -6.12136 TIMING: 49010500 CPU: 95715.2, 0.00924453/step Wall: 95715.2, 0.00924453/step, 2.54096 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49010500 1918.4519 10475.1991 6905.1678 84.7357 -81611.7241 679.6923 0.0000 0.0000 24566.6149 -36981.8624 312.1957 -61548.4774 -36799.2251 309.5892 -116.6304 -91.4674 349566.4386 -13.9115 -13.8664 LDB: ============= START OF LOAD BALANCING ============== 95717.7 LDB: ============== END OF LOAD BALANCING =============== 95717.7 LDB: =============== DONE WITH MIGRATION ================ 95717.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95718.1 LDB: Largest compute 798 load 0.044522 is 13.6% of average load 0.327669 LDB: Average compute 0.011229 is 3.4% of average load 0.327669 LDB: TIME 95718.1 LOAD: AVG 0.327669 MAX 0.355539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95718.1 LOAD: AVG 0.327669 MAX 0.355539 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95718.1 LOAD: AVG 0.327669 MAX 0.345294 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95718.1 LDB: =============== DONE WITH MIGRATION ================ 95718.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49011000 44.8321 -178.296 -55.4222 -178.296 120.21 60.7215 -55.4222 60.7215 -226.334 GPRESSURE: 49011000 -27.1073 -94.8035 -122.487 -397.112 246.189 142.121 -20.503 50.8146 -174.543 PRESSAVG: 49011000 8.16524 5.00014 -32.0302 5.00014 4.00139 87.5871 -32.0302 87.5871 33.1672 GPRESSAVG: 49011000 6.83744 3.38491 -33.5748 8.15883 3.82192 87.1094 -29.2263 89.0592 33.155 TIMING: 49011000 CPU: 95719.8, 0.00922357/step Wall: 95719.8, 0.00922357/step, 2.53392 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49011000 1873.8197 10430.7181 6873.7489 83.4352 -81326.3708 718.6461 0.0000 0.0000 24464.7815 -36881.2213 310.9016 -61346.0028 -36699.2826 310.8762 -20.4308 14.8462 350644.7731 15.1113 14.6048 PRESSURE: 49011500 -302.116 395.029 81.708 395.029 118.629 -195.179 81.708 -195.179 -73.6325 GPRESSURE: 49011500 -256.736 133.6 53.221 285.806 257.551 -34.3522 -10.2119 -280.963 -199.082 PRESSAVG: 49011500 -47.7064 -10.2667 1.59357 -10.2667 30.8069 -15.1099 1.59357 -15.1099 -4.12564 GPRESSAVG: 49011500 -48.0036 -10.8803 2.11307 -11.4055 31.7616 -12.4232 -0.258773 -16.8048 -4.81161 TIMING: 49011500 CPU: 95724.4, 0.00919746/step Wall: 95724.4, 0.00919746/step, 2.52547 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49011500 1918.8182 10427.1192 6965.8136 91.6822 -81140.9973 435.2951 0.0000 0.0000 24311.6659 -36990.6032 308.9558 -61302.2691 -36807.6811 310.6192 -85.7065 -66.0891 350176.6503 -7.0084 -7.0179 PRESSURE: 49012000 -34.8992 -262.17 65.4818 -262.17 -543.364 236.963 65.4818 236.963 170.887 GPRESSURE: 49012000 -12.7902 -408.297 15.1799 -86.3365 -522.42 259.497 27.6333 317.173 191.03 PRESSAVG: 49012000 15.5045 -14.744 -92.9256 -14.744 -4.31782 -20.7051 -92.9256 -20.7051 -9.84856 GPRESSAVG: 49012000 15.1163 -14.8678 -91.566 -16.3548 -5.29838 -22.3623 -93.8652 -20.177 -9.5382 TIMING: 49012000 CPU: 95729, 0.00918256/step Wall: 95729, 0.00918256/step, 2.5201 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49012000 1882.2532 10489.1869 6927.7817 87.0796 -81138.3364 380.9252 0.0000 0.0000 24310.1643 -37060.9454 308.9367 -61371.1097 -36875.3887 309.9736 -135.7919 -114.7268 351387.0064 0.4461 0.0932 LDB: ============= START OF LOAD BALANCING ============== 95732.4 LDB: ============== END OF LOAD BALANCING =============== 95732.4 LDB: =============== DONE WITH MIGRATION ================ 95732.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95732.8 LDB: Largest compute 732 load 0.043376 is 13.2% of average load 0.328787 LDB: Average compute 0.011239 is 3.4% of average load 0.328787 LDB: TIME 95732.8 LOAD: AVG 0.328787 MAX 0.35076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95732.8 LOAD: AVG 0.328787 MAX 0.35076 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95732.8 LOAD: AVG 0.328787 MAX 0.345893 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95732.8 LDB: =============== DONE WITH MIGRATION ================ 95732.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49012500 -99.6361 206.134 -89.195 206.134 -66.7102 399.091 -89.195 399.091 -530.64 GPRESSURE: 49012500 -120.689 38.8089 -166.88 105.455 28.6461 456.953 -242.967 193.77 -472.218 PRESSAVG: 49012500 7.25939 26.7052 -83.5745 26.7052 41.9286 57.4927 -83.5745 57.4927 -17.1053 GPRESSAVG: 49012500 9.04011 27.6064 -85.4204 26.4882 42.0264 57.3069 -81.132 56.6768 -20.2011 TIMING: 49012500 CPU: 95733.7, 0.00925328/step Wall: 95733.7, 0.00925328/step, 2.53823 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49012500 1936.1743 10389.4544 6917.4502 78.7452 -81120.0046 677.8137 0.0000 0.0000 24491.2804 -36629.0863 311.2384 -61120.3667 -36457.8800 310.8973 -232.3289 -188.0869 351548.0328 10.6942 10.2885 PRESSURE: 49013000 399.637 -18.0671 34.7923 -18.0671 -175.143 23.8347 34.7923 23.8347 126.131 GPRESSURE: 49013000 376.058 195.684 110.101 45.8508 -185.731 -17.7864 -211.921 -43.9148 293.674 PRESSAVG: 49013000 -2.69987 -19.1341 -10.6706 -19.1341 -11.2375 53.4675 -10.6706 53.4675 -21.3601 GPRESSAVG: 49013000 -3.5286 -19.0116 -6.70617 -17.5887 -13.1227 53.5977 -12.2054 54.4744 -20.2643 TIMING: 49013000 CPU: 95738.3, 0.00925014/step Wall: 95738.3, 0.00925014/step, 2.53608 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49013000 1868.0388 10384.9548 6880.2392 98.6935 -81195.5611 520.1489 0.0000 0.0000 24387.0206 -37056.4655 309.9134 -61443.4860 -36893.0863 310.6569 116.8748 161.3338 351037.7338 -11.7658 -12.3052 PRESSURE: 49013500 -269.108 97.3617 -249.602 97.3617 -125.147 34.3595 -249.602 34.3595 110.333 GPRESSURE: 49013500 -302.137 40.1829 -270.331 63.7633 -29.0143 95.4112 -173.226 88.8925 137.508 PRESSAVG: 49013500 -36.9327 -75.7694 -69.1847 -75.7694 -0.230454 -22.3793 -69.1847 -22.3793 -8.51507 GPRESSAVG: 49013500 -35.5778 -78.829 -68.9547 -77.0941 -0.733539 -19.8492 -67.7288 -22.9135 -7.29662 TIMING: 49013500 CPU: 95742.9, 0.00919913/step Wall: 95742.9, 0.00919913/step, 2.52082 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49013500 1911.0105 10287.1707 6907.8751 89.6810 -81414.9494 666.1019 0.0000 0.0000 24526.2788 -37026.8314 311.6831 -61553.1102 -36844.4977 309.6090 -94.6408 -64.5478 350317.5155 -15.2261 -14.5360 LDB: ============= START OF LOAD BALANCING ============== 95747.2 LDB: ============== END OF LOAD BALANCING =============== 95747.2 LDB: =============== DONE WITH MIGRATION ================ 95747.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95747.5 LDB: Largest compute 454 load 0.044403 is 13.5% of average load 0.328727 LDB: Average compute 0.011211 is 3.4% of average load 0.328727 LDB: TIME 95747.5 LOAD: AVG 0.328727 MAX 0.354342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95747.5 LOAD: AVG 0.328727 MAX 0.354342 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95747.5 LOAD: AVG 0.328727 MAX 0.346565 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95747.5 LDB: =============== DONE WITH MIGRATION ================ 95747.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49014000 -12.2089 226.431 300.856 226.431 -189.166 61.9767 300.856 61.9767 252.071 GPRESSURE: 49014000 30.8487 153.926 391.141 129.357 -219.946 24.4191 203.679 -79.0859 293.5 PRESSAVG: 49014000 12.618 -4.02145 9.53707 -4.02145 -15.8951 40.9306 9.53707 40.9306 34.1365 GPRESSAVG: 49014000 12.2053 -3.85922 9.41308 -2.75624 -16.2719 43.1062 7.93924 39.8761 33.7037 TIMING: 49014000 CPU: 95747.5, 0.00924099/step Wall: 95747.5, 0.00924099/step, 2.531 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49014000 1903.7899 10280.4376 6983.2125 94.8472 -81559.6061 704.8287 0.0000 0.0000 24484.5171 -37107.9731 311.1524 -61592.4902 -36934.2455 309.9048 16.8987 34.8009 349933.3093 10.2865 9.8790 PRESSURE: 49014500 -274.311 139.88 -406.585 139.88 457.528 427.245 -406.585 427.245 -94.4015 GPRESSURE: 49014500 -203.621 2.93384 -435.981 97.8149 584.191 336.613 -477.448 428.421 -184.018 PRESSAVG: 49014500 -24.661 -19.312 -1.34483 -19.312 16.0709 10.6955 -1.34483 10.6955 8.25728 GPRESSAVG: 49014500 -27.0472 -18.4035 -0.912611 -20.1931 16.3811 10.2579 -1.08134 10.5747 8.60852 TIMING: 49014500 CPU: 95752.1, 0.00916528/step Wall: 95752.1, 0.00916528/step, 2.509 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49014500 1941.6585 10470.6826 6882.7132 87.5225 -81629.1840 581.4487 0.0000 0.0000 24516.7473 -37148.4111 311.5620 -61665.1583 -36968.0556 310.1943 29.6055 65.5173 350755.5058 -0.1109 -0.6859 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 -208.33 173.046 509.2 173.046 -87.5338 356.37 509.2 356.37 322.519 GPRESSURE: 49015000 -180.361 138.957 456.886 310.438 -124.677 318.729 420.501 457.828 340.745 PRESSAVG: 49015000 40.6649 7.69583 -15.402 7.69583 -19.9398 49.6232 -15.402 49.6232 19.377 GPRESSAVG: 49015000 39.9963 6.72787 -17.4967 9.46582 -18.544 48.4203 -14.335 48.7547 18.604 TIMING: 49015000 CPU: 95756.7, 0.00922673/step Wall: 95756.7, 0.00922673/step, 2.52454 hours remaining, 3950.980469 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: 49015000 1937.2146 10373.3184 6964.2671 94.4449 -81459.2434 565.4336 0.0000 0.0000 24330.0804 -37194.4843 309.1898 -61524.5647 -37019.4279 309.9348 8.8852 11.9023 350339.8905 13.3674 13.3521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49015000 LDB: ============= START OF LOAD BALANCING ============== 95761.9 LDB: ============== END OF LOAD BALANCING =============== 95761.9 LDB: =============== DONE WITH MIGRATION ================ 95761.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95762.3 LDB: Largest compute 3083 load 0.044187 is 13.5% of average load 0.327686 LDB: Average compute 0.011235 is 3.4% of average load 0.327686 LDB: TIME 95762.3 LOAD: AVG 0.327686 MAX 0.350957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95762.3 LOAD: AVG 0.327686 MAX 0.350957 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95762.3 LOAD: AVG 0.327686 MAX 0.344969 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95762.3 LDB: =============== DONE WITH MIGRATION ================ 95762.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49015500 -1.67336 -401.816 168.771 -401.816 -108.388 -189.976 168.771 -189.976 419.673 GPRESSURE: 49015500 -51.2413 -382.679 169.314 -261.347 40.6148 -55.5993 -30.6368 -11.0065 379.127 PRESSAVG: 49015500 -37.0318 23.6879 6.65296 23.6879 19.2134 22.6727 6.65296 22.6727 10.6233 GPRESSAVG: 49015500 -35.5729 21.5591 7.03786 22.8723 19.1503 22.3486 6.31437 23.181 10.7227 TIMING: 49015500 CPU: 95761.3, 0.00927134/step Wall: 95761.3, 0.00927133/step, 2.53545 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49015500 1888.6770 10600.1673 6919.0275 82.9728 -81411.1489 534.6219 0.0000 0.0000 24268.0922 -37117.5901 308.4021 -61385.6823 -36953.9165 309.8230 103.2037 122.8335 348759.9697 -2.3984 -1.9000 PRESSURE: 49016000 -389.125 227.268 -127.332 227.268 -575.859 103.038 -127.332 103.038 344.382 GPRESSURE: 49016000 -380.127 184.336 -23.9876 227.294 -509.221 57.8556 -210.017 -72.5843 297.194 PRESSAVG: 49016000 -77.2916 26.6806 -25.5603 26.6806 -2.05664 -18.5694 -25.5603 -18.5694 -15.9494 GPRESSAVG: 49016000 -78.6261 27.6734 -24.8965 25.3969 -0.982719 -18.9677 -25.8077 -16.0908 -14.8139 TIMING: 49016000 CPU: 95765.9, 0.0092204/step Wall: 95765.9, 0.00922041/step, 2.52024 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49016000 1857.0857 10477.2096 6933.9874 98.9977 -81523.7121 603.2025 0.0000 0.0000 24456.4895 -37096.7396 310.7963 -61553.2291 -36914.4340 309.5832 -206.8673 -197.3848 351205.0826 -31.7659 -31.4742 PRESSURE: 49016500 385.926 -112.504 -194.913 -112.504 199.899 40.7097 -194.913 40.7097 -235.958 GPRESSURE: 49016500 391.372 -13.5334 -255.437 -62.5314 217.072 120.618 10.7203 110.696 -180.033 PRESSAVG: 49016500 -29.3343 6.80492 -30.9371 6.80492 38.0676 -24.601 -30.9371 -24.601 0.846374 GPRESSAVG: 49016500 -28.5442 7.67217 -30.1117 4.71198 37.8524 -25.995 -32.0232 -24.9621 -0.257711 TIMING: 49016500 CPU: 95770.6, 0.0092784/step Wall: 95770.6, 0.0092784/step, 2.53481 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49016500 1975.1520 10335.9576 6953.5168 90.2075 -81475.4586 602.4850 0.0000 0.0000 24279.6149 -37238.5248 308.5485 -61518.1397 -37057.3275 309.6660 116.6222 142.8035 349707.3064 3.1932 3.0168 LDB: ============= START OF LOAD BALANCING ============== 95776.7 LDB: ============== END OF LOAD BALANCING =============== 95776.7 LDB: =============== DONE WITH MIGRATION ================ 95776.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95777.1 LDB: Largest compute 3084 load 0.044887 is 13.7% of average load 0.328182 LDB: Average compute 0.011238 is 3.4% of average load 0.328182 LDB: TIME 95777.1 LOAD: AVG 0.328182 MAX 0.351731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95777.1 LOAD: AVG 0.328182 MAX 0.351731 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95777.1 LOAD: AVG 0.328182 MAX 0.34563 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95777.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95777.1 PRESSURE: 49017000 58.4183 179.795 295.267 179.795 -51.612 162.105 295.267 162.105 -184.121 GPRESSURE: 49017000 115.573 149.774 347.172 184.077 55.3655 235.655 269.201 209.338 -247.006 PRESSAVG: 49017000 44.7033 19.3202 -6.87758 19.3202 32.617 -88.0734 -6.87758 -88.0734 -30.7949 GPRESSAVG: 49017000 43.5686 19.4152 -6.53869 21.8737 32.3271 -88.849 -5.24696 -84.4265 -29.5241 TIMING: 49017000 CPU: 95775.2, 0.00923844/step Wall: 95775.2, 0.00923844/step, 2.52261 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49017000 1905.1390 10334.4683 6931.4569 81.4110 -81419.2331 612.3187 0.0000 0.0000 24307.9804 -37246.4587 308.9090 -61554.4391 -37070.2054 309.2403 -59.1050 -25.3558 349481.2488 15.5085 15.4572 PRESSURE: 49017500 -67.0931 -68.6808 -228.806 -68.6808 -188.683 -192.533 -228.806 -192.533 -162.276 GPRESSURE: 49017500 -161.223 16.2761 -336.59 -43.7472 -133.866 -187.292 -153.017 -85.968 -78.8577 PRESSAVG: 49017500 -18.2234 -2.47565 35.4888 -2.47565 47.8084 -67.0887 35.4888 -67.0887 6.61814 GPRESSAVG: 49017500 -16.8649 0.0535324 34.5568 -2.59919 46.9382 -67.0715 32.8054 -68.1387 8.60443 TIMING: 49017500 CPU: 95779.8, 0.00918131/step Wall: 95779.8, 0.00918131/step, 2.50573 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49017500 1920.6545 10478.0745 6928.9157 84.2895 -81391.2611 441.4501 0.0000 0.0000 24414.9032 -37122.9735 310.2678 -61537.8767 -36938.5040 310.4256 -139.3507 -124.6491 350305.3860 12.0677 12.8926 PRESSURE: 49018000 -26.5701 348.425 -222.636 348.425 -95.1015 34.731 -222.636 34.731 417.435 GPRESSURE: 49018000 43.5473 401.27 -214.255 267.381 -177.881 41.7155 -362.213 141.192 453.069 PRESSAVG: 49018000 91.6925 -0.56858 -15.6348 -0.56858 -38.9959 63.4326 -15.6348 63.4326 -12.1483 GPRESSAVG: 49018000 92.2619 -1.80916 -14.7818 1.42446 -37.85 61.8837 -13.3361 60.9076 -9.73165 TIMING: 49018000 CPU: 95784.4, 0.00924643/step Wall: 95784.4, 0.00924643/step, 2.52222 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49018000 1886.6459 10361.4599 6927.6600 82.9069 -81490.2323 722.0182 0.0000 0.0000 24312.0710 -37197.4704 308.9610 -61509.5414 -37010.2887 309.4050 98.5877 106.2452 349577.7825 13.5161 14.8934 PRESSURE: 49018500 -73.4308 537.973 -185.155 537.973 130.351 128.462 -185.155 128.462 131.8 GPRESSURE: 49018500 -89.5779 527.599 -270.081 430.981 -29.3857 181.016 -56.2187 48.0233 340.279 PRESSAVG: 49018500 45.057 13.0526 9.88002 13.0526 -46.53 10.9735 9.88002 10.9735 43.1526 GPRESSAVG: 49018500 45.5956 12.8342 10.1804 13.3359 -47.0126 11.3588 9.54397 12.9448 42.6357 TIMING: 49018500 CPU: 95789, 0.00923114/step Wall: 95789, 0.00923114/step, 2.51677 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49018500 1877.8584 10515.3862 6889.1346 95.4079 -81260.4118 610.7073 0.0000 0.0000 24524.8225 -36747.0950 311.6646 -61271.9175 -36568.3237 311.1293 62.9067 73.7720 349633.8591 13.8932 13.7396 LDB: ============= START OF LOAD BALANCING ============== 95791.5 LDB: ============== END OF LOAD BALANCING =============== 95791.5 LDB: =============== DONE WITH MIGRATION ================ 95791.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95791.9 LDB: Largest compute 3084 load 0.050865 is 15.4% of average load 0.329956 LDB: Average compute 0.011235 is 3.4% of average load 0.329956 LDB: TIME 95791.9 LOAD: AVG 0.329956 MAX 0.35638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95791.9 LOAD: AVG 0.329956 MAX 0.35638 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95791.9 LOAD: AVG 0.329956 MAX 0.347269 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95791.9 LDB: =============== DONE WITH MIGRATION ================ 95791.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49019000 -174.422 264.458 -233.532 264.458 121.705 -168.824 -233.532 -168.824 246.572 GPRESSURE: 49019000 -33.7632 235.817 -295.211 375.942 50.6641 -21.734 -152.641 -222.428 236.362 PRESSAVG: 49019000 34.1682 24.0048 61.3828 24.0048 -53.1274 62.1145 61.3828 62.1145 15.7919 GPRESSAVG: 49019000 34.5335 25.6486 64.3906 21.3026 -53.4456 60.8772 60.7632 62.0005 14.9561 TIMING: 49019000 CPU: 95793.7, 0.00928731/step Wall: 95793.7, 0.00928731/step, 2.53079 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49019000 1895.1315 10411.6530 6973.8711 86.1692 -81428.0042 556.4060 0.0000 0.0000 24397.6995 -37107.0739 310.0491 -61504.7734 -36923.6596 311.5726 64.6182 84.4210 350095.8363 -1.0558 -1.3187 PRESSURE: 49019500 78.7695 -291.514 105.785 -291.514 -118.822 111.983 105.785 111.983 148.808 GPRESSURE: 49019500 236.649 -193.318 34.7315 -227.234 -127.651 37.199 191.491 126.329 158.379 PRESSAVG: 49019500 -21.8663 11.8777 11.8215 11.8777 23.7909 49.1021 11.8215 49.1021 -6.5386 GPRESSAVG: 49019500 -21.9865 12.1223 11.2291 12.0959 23.1166 50.2469 10.0988 47.8759 -4.65549 TIMING: 49019500 CPU: 95798.3, 0.00929582/step Wall: 95798.3, 0.00929582/step, 2.53182 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49019500 1914.2035 10539.6986 6846.2122 92.4838 -81759.8080 775.1660 0.0000 0.0000 24263.9278 -37328.1160 308.3492 -61592.0438 -37155.2990 309.6078 36.2520 89.1259 349862.7404 -1.5380 -1.1751 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 -32.9908 52.5457 -151.941 52.5457 155.708 222.729 -151.941 222.729 426.237 GPRESSURE: 49020000 -11.2936 60.6239 -390.929 15.4665 279.743 253.44 -256.838 217.781 327.624 PRESSAVG: 49020000 -31.6074 -10.3913 23.8367 -10.3913 -8.63398 37.7157 23.8367 37.7157 2.85139 GPRESSAVG: 49020000 -33.208 -9.90067 22.8183 -11.1529 -8.08334 37.7283 22.7668 38.4817 2.81661 TIMING: 49020000 CPU: 95803, 0.00928981/step Wall: 95803, 0.00928981/step, 2.52889 hours remaining, 3950.980469 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: 49020000 1940.7042 10438.0681 6916.5616 84.5169 -81558.3329 728.7566 0.0000 0.0000 24449.2926 -37000.4330 310.7048 -61449.7255 -36828.8616 309.8026 182.9848 198.6912 350463.3930 -12.4633 -12.8249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49020000 LDB: ============= START OF LOAD BALANCING ============== 95806.4 LDB: ============== END OF LOAD BALANCING =============== 95806.4 LDB: =============== DONE WITH MIGRATION ================ 95806.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95806.7 LDB: Largest compute 3084 load 0.044820 is 13.6% of average load 0.328620 LDB: Average compute 0.011236 is 3.4% of average load 0.328620 LDB: TIME 95806.7 LOAD: AVG 0.32862 MAX 0.358333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95806.8 LOAD: AVG 0.32862 MAX 0.358333 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95806.8 LOAD: AVG 0.32862 MAX 0.346164 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95806.8 LDB: =============== DONE WITH MIGRATION ================ 95806.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49020500 63.3515 411.386 -524.804 411.386 -320.37 -9.44323 -524.804 -9.44323 -119.231 GPRESSURE: 49020500 237.425 285.082 -579.571 472.922 -167.863 39.5407 -415.446 -53.3152 -330.64 PRESSAVG: 49020500 -46.3499 25.0078 -9.21228 25.0078 4.2076 7.60359 -9.21228 7.60359 -19.1096 GPRESSAVG: 49020500 -44.0138 24.7503 -10.1565 23.7414 4.46568 7.72341 -8.89946 7.26966 -19.1411 TIMING: 49020500 CPU: 95807.6, 0.00930967/step Wall: 95807.6, 0.00930966/step, 2.533 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49020500 1922.9181 10312.3641 6921.6206 90.0689 -81240.2408 612.4702 0.0000 0.0000 24453.4884 -36927.3106 310.7581 -61380.7990 -36745.4609 310.4315 -125.4165 -87.0264 350220.2949 -20.4173 -19.5630 PRESSURE: 49021000 466.113 244.402 -161.402 244.402 -164.173 -202.655 -161.402 -202.655 19.6771 GPRESSURE: 49021000 349.062 10.3331 -309.819 104.479 -70.6734 -245.862 -146.685 -91.1821 140.586 PRESSAVG: 49021000 -28.3938 50.3145 18.1172 50.3145 21.511 2.21638 18.1172 2.21638 -1.14797 GPRESSAVG: 49021000 -29.5963 49.5093 18.466 50.5464 20.7794 1.28149 19.5739 1.24599 -1.4112 TIMING: 49021000 CPU: 95812.2, 0.0092317/step Wall: 95812.2, 0.0092317/step, 2.51051 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49021000 1870.2272 10391.4686 6837.6809 92.2839 -81541.8139 741.7381 0.0000 0.0000 24429.3471 -37179.0682 310.4513 -61608.4153 -37006.2602 309.9245 107.2055 139.6581 350613.1901 -2.6769 -3.4093 PRESSURE: 49021500 -40.1417 -157.075 169.363 -157.075 -320.984 14.8097 169.363 14.8097 -175.419 GPRESSURE: 49021500 118.884 -141.691 30.5742 52.0564 -292.157 150.906 43.3049 -40.1464 -272.811 PRESSAVG: 49021500 -41.857 8.45542 14.8162 8.45542 31.9546 12.772 14.8162 12.772 10.8828 GPRESSAVG: 49021500 -43.5519 8.43118 14.9948 7.92855 32.5541 15.1996 14.3105 12.3636 10.8408 TIMING: 49021500 CPU: 95816.8, 0.00919067/step Wall: 95816.8, 0.00919067/step, 2.49808 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49021500 1881.8319 10422.8247 6912.7723 87.3998 -81232.9164 468.3241 0.0000 0.0000 24219.5780 -37240.1856 307.7855 -61459.7636 -37072.8747 309.4214 -178.8482 -148.6947 351681.8552 0.3268 -0.0523 LDB: ============= START OF LOAD BALANCING ============== 95821.1 LDB: ============== END OF LOAD BALANCING =============== 95821.1 LDB: =============== DONE WITH MIGRATION ================ 95821.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95821.5 LDB: Largest compute 3083 load 0.042866 is 13.1% of average load 0.328416 LDB: Average compute 0.011195 is 3.4% of average load 0.328416 LDB: TIME 95821.5 LOAD: AVG 0.328416 MAX 0.357619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95821.5 LOAD: AVG 0.328416 MAX 0.357619 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95821.5 LOAD: AVG 0.328416 MAX 0.346067 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95821.5 LDB: =============== DONE WITH MIGRATION ================ 95821.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49022000 -218.995 10.0251 -157.617 10.0251 -233.935 -20.7538 -157.617 -20.7538 -79.3651 GPRESSURE: 49022000 -302.872 -8.01008 -375.872 -30.2092 -43.9011 -47.5016 4.19279 22.2957 -95.0134 PRESSAVG: 49022000 -67.2517 15.3984 -49.8679 15.3984 -10.45 42.9548 -49.8679 42.9548 7.52266 GPRESSAVG: 49022000 -67.6843 12.5913 -48.8713 15.4415 -11.2508 41.654 -48.7829 42.4372 7.92371 TIMING: 49022000 CPU: 95821.4, 0.00920445/step Wall: 95821.4, 0.00920445/step, 2.50054 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49022000 1903.4982 10414.3780 6911.3576 82.2082 -82039.1719 882.1511 0.0000 0.0000 24308.0960 -37537.4827 308.9104 -61845.5787 -37360.8254 308.9122 -177.4317 -147.2623 350264.7636 -23.3930 -23.6705 PRESSURE: 49022500 -197.724 208.19 -201.551 208.19 -543.766 -274.28 -201.551 -274.28 -421.858 GPRESSURE: 49022500 -279.327 207.781 -157.422 106.001 -386.49 -205.75 -249.392 -160.302 -416.043 PRESSAVG: 49022500 -10.2095 10.5728 -14.7754 10.5728 -68.9605 -10.7672 -14.7754 -10.7672 -36.8115 GPRESSAVG: 49022500 -9.41608 10.4857 -15.7951 10.6992 -68.2805 -10.8065 -14.7887 -11.1857 -38.1416 TIMING: 49022500 CPU: 95826, 0.00919259/step Wall: 95826, 0.00919259/step, 2.49604 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49022500 1924.7802 10537.4360 6867.0778 102.3721 -82073.3971 758.4272 0.0000 0.0000 24285.5668 -37597.7369 308.6241 -61883.3037 -37426.0872 308.3742 -387.7830 -360.6202 349017.2446 -38.6605 -38.6127 PRESSURE: 49023000 -94.6227 -48.4398 -164.65 -48.4398 -117.42 -12.3761 -164.65 -12.3761 -666.312 GPRESSURE: 49023000 -122.015 -66.1255 -13.2708 104.811 -105.606 -17.0671 -240.767 -189.136 -595.4 PRESSAVG: 49023000 -27.2728 33.081 36.4423 33.081 64.1616 -33.8361 36.4423 -33.8361 -0.358651 GPRESSAVG: 49023000 -25.9938 29.4619 37.137 32.515 65.045 -32.4995 36.6449 -34.5165 0.40446 TIMING: 49023000 CPU: 95830.7, 0.00924588/step Wall: 95830.7, 0.00924588/step, 2.50923 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49023000 1916.8782 10406.7266 6843.2943 90.4053 -81677.7088 625.6167 0.0000 0.0000 24353.1357 -37441.6519 309.4828 -61794.7876 -37262.1618 307.8610 -292.7850 -274.3402 351209.4052 12.1767 13.1519 LDB: ============= START OF LOAD BALANCING ============== 95835.9 LDB: ============== END OF LOAD BALANCING =============== 95835.9 LDB: =============== DONE WITH MIGRATION ================ 95835.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95836.3 LDB: Largest compute 1898 load 0.040495 is 12.3% of average load 0.328233 LDB: Average compute 0.011182 is 3.4% of average load 0.328233 LDB: TIME 95836.3 LOAD: AVG 0.328233 MAX 0.350982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95836.3 LOAD: AVG 0.328233 MAX 0.350982 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95836.3 LOAD: AVG 0.328233 MAX 0.345897 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95836.3 LDB: =============== DONE WITH MIGRATION ================ 95836.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49023500 431.736 -64.5721 -120.914 -64.5721 238.216 -420.054 -120.914 -420.054 210.363 GPRESSURE: 49023500 295.852 15.2834 14.0807 122.597 381.225 -287.835 -114.887 -357.442 283.256 PRESSAVG: 49023500 -62.1086 9.31097 78.102 9.31097 -19.0295 31.9785 78.102 31.9785 13.6476 GPRESSAVG: 49023500 -63.4077 9.1134 78.9118 10.0523 -19.4578 32.3732 79.4404 34.6844 14.5458 TIMING: 49023500 CPU: 95835.3, 0.00925773/step Wall: 95835.3, 0.00925773/step, 2.51116 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49023500 1867.4566 10504.1161 6875.3853 79.9643 -81527.9539 779.4234 0.0000 0.0000 24321.3611 -37100.2472 309.0790 -61421.6083 -36923.5120 309.1554 293.4383 320.1109 350433.9292 -22.4969 -22.7732 PRESSURE: 49024000 47.421 277.363 109.073 277.363 43.2696 521.104 109.073 521.104 66.5062 GPRESSURE: 49024000 194.668 452.643 80.349 247.973 -24.846 404.491 164.623 432.582 66.6257 PRESSAVG: 49024000 -81.4753 36.2367 56.4488 36.2367 10.6357 -0.455144 56.4488 -0.455144 -5.43813 GPRESSAVG: 49024000 -82.8773 34.3852 57.3016 38.0257 8.22753 0.217673 56.8588 -1.032 -5.7813 TIMING: 49024000 CPU: 95839.9, 0.00925076/step Wall: 95839.9, 0.00925076/step, 2.50798 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49024000 1949.5091 10388.5254 6883.7522 106.8745 -81464.0511 609.8350 0.0000 0.0000 24354.2852 -37171.2696 309.4974 -61525.5548 -36995.6128 310.0792 52.3989 78.8160 350202.2160 -25.4259 -26.8104 PRESSURE: 49024500 -173.916 176.647 -131.793 176.647 -81.6554 -114.863 -131.793 -114.863 -298.633 GPRESSURE: 49024500 -220.387 232.282 43.0593 14.9364 3.39817 -164.884 -40.3463 -32.7772 -221.244 PRESSAVG: 49024500 36.4667 30.7635 49.7497 30.7635 31.3577 -11.9966 49.7497 -11.9966 26.5705 GPRESSAVG: 49024500 36.128 32.938 50.5006 31.268 32.8828 -11.1726 48.517 -11.3408 25.2217 TIMING: 49024500 CPU: 95844.6, 0.00931212/step Wall: 95844.6, 0.00931212/step, 2.52333 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49024500 1945.9534 10418.7381 6890.8379 93.2627 -81489.5492 601.9629 0.0000 0.0000 24271.5840 -37267.2102 308.4464 -61538.7942 -37091.6471 309.3861 -184.7347 -146.0775 350951.2643 31.4650 31.4108 LDB: ============= START OF LOAD BALANCING ============== 95850.7 LDB: ============== END OF LOAD BALANCING =============== 95850.7 LDB: =============== DONE WITH MIGRATION ================ 95850.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95851.1 LDB: Largest compute 458 load 0.042891 is 13.0% of average load 0.329499 LDB: Average compute 0.011223 is 3.4% of average load 0.329499 LDB: TIME 95851.1 LOAD: AVG 0.329499 MAX 0.355598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95851.1 LOAD: AVG 0.329499 MAX 0.355598 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95851.1 LOAD: AVG 0.329499 MAX 0.347353 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95851.1 LDB: =============== DONE WITH MIGRATION ================ 95851.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49025000 423.176 205.169 59.7879 205.169 176.601 368.099 59.7879 368.099 711.259 GPRESSURE: 49025000 489.517 85.0167 207.612 357.829 345.373 248.94 140.387 397.782 578.73 PRESSAVG: 49025000 -10.1534 31.9193 7.19327 31.9193 -17.755 6.46242 7.19327 6.46242 -41.8501 GPRESSAVG: 49025000 -10.8787 32.9932 7.63725 31.2031 -18.887 8.55473 9.94457 4.24034 -40.595 TIMING: 49025000 CPU: 95849.2, 0.0092584/step Wall: 95849.2, 0.0092584/step, 2.50748 hours remaining, 3950.980469 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: 49025000 1865.2366 10390.0631 6888.3448 96.1045 -81555.4845 662.6925 0.0000 0.0000 24595.3999 -37057.6430 312.5615 -61653.0429 -36870.4018 309.0283 437.0118 471.2065 350446.4995 -23.2528 -23.4536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49025000 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: 49025500 -375.382 194.271 292.635 194.271 -288.842 -452.343 292.635 -452.343 228.772 GPRESSURE: 49025500 -257.025 215.542 305.985 199.635 -348.478 -428.479 5.52393 -528.133 222.439 PRESSAVG: 49025500 -44.3774 -14.2294 -25.5335 -14.2294 -9.59116 -45.7916 -25.5335 -45.7916 -9.40668 GPRESSAVG: 49025500 -42.1666 -13.9864 -26.1263 -15.0113 -10.1521 -45.4554 -26.8158 -44.3159 -9.31487 TIMING: 49025500 CPU: 95853.8, 0.00919364/step Wall: 95853.8, 0.00919364/step, 2.48867 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49025500 1910.3750 10355.0660 6892.3840 88.4820 -81384.1637 607.0637 0.0000 0.0000 24359.9377 -37170.8553 309.5693 -61530.7930 -36988.9119 310.0597 -145.1508 -127.6878 351835.3078 -21.1251 -20.5445 PRESSURE: 49026000 -174.257 209.329 -30.7734 209.329 93.3404 329.495 -30.7734 329.495 -678.511 GPRESSURE: 49026000 -270.834 256.907 34.321 121.745 204.705 364.775 -99.8339 469.765 -646.57 PRESSAVG: 49026000 6.03106 14.2404 -32.191 14.2404 16.6543 -9.78861 -32.191 -9.78861 9.99627 GPRESSAVG: 49026000 5.80271 13.1751 -33.1639 15.0477 15.4302 -10.4692 -29.0156 -8.13649 9.56184 TIMING: 49026000 CPU: 95858.4, 0.00925367/step Wall: 95858.4, 0.00925368/step, 2.50363 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49026000 1865.7533 10406.4430 6916.7921 85.5311 -81336.0571 614.4105 0.0000 0.0000 24269.7721 -37177.3549 308.4234 -61447.1270 -36999.1432 309.3760 -253.1425 -237.5662 351513.5323 10.8939 10.2649 PRESSURE: 49026500 693.787 -593.665 -431.564 -593.665 701.455 158.431 -431.564 158.431 -10.5498 GPRESSURE: 49026500 666.043 -508.635 -400.626 -519.422 915.933 82.7937 -225.169 -27.2795 -81.0624 PRESSAVG: 49026500 -1.69346 -17.4996 -19.4257 -17.4996 25.62 35.3882 -19.4257 35.3882 3.38145 GPRESSAVG: 49026500 -1.3157 -15.9018 -19.9355 -16.5833 25.9536 36.0249 -18.6395 35.3247 2.40108 TIMING: 49026500 CPU: 95863, 0.009264/step Wall: 95863, 0.00926399/step, 2.50514 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49026500 1891.7543 10495.4889 6895.6379 91.7427 -81502.9950 676.0981 0.0000 0.0000 24232.4216 -37219.8514 307.9488 -61452.2730 -37042.0513 308.6872 461.5639 500.3046 351919.1729 9.1027 9.0130 LDB: ============= START OF LOAD BALANCING ============== 95865.5 LDB: ============== END OF LOAD BALANCING =============== 95865.5 LDB: =============== DONE WITH MIGRATION ================ 95865.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95865.9 LDB: Largest compute 3084 load 0.044471 is 13.6% of average load 0.327171 LDB: Average compute 0.011181 is 3.4% of average load 0.327171 LDB: TIME 95865.9 LOAD: AVG 0.327171 MAX 0.355626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95865.9 LOAD: AVG 0.327171 MAX 0.355626 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95865.9 LOAD: AVG 0.327171 MAX 0.344767 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95865.9 LDB: =============== DONE WITH MIGRATION ================ 95865.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49027000 554.905 118.637 -59.7219 118.637 297.913 -161.485 -59.7219 -161.485 -235.63 GPRESSURE: 49027000 509.944 90.1178 15.2186 223.399 276.655 -131.968 -109.559 -219.856 -44.4665 PRESSAVG: 49027000 7.22762 3.38214 -61.1911 3.38214 -33.4598 6.75518 -61.1911 6.75518 -17.0924 GPRESSAVG: 49027000 7.86684 2.83867 -61.5259 3.27387 -34.1105 6.63884 -62.0483 7.24303 -17.434 TIMING: 49027000 CPU: 95867.7, 0.00933779/step Wall: 95867.7, 0.00933779/step, 2.5238 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49027000 1918.6143 10340.7573 6839.6941 95.5059 -81631.1052 885.0963 0.0000 0.0000 24215.5115 -37335.9258 307.7339 -61551.4373 -37162.5344 309.3775 205.7293 247.3776 350730.8219 -14.4415 -14.5592 PRESSURE: 49027500 116.557 241.676 -194.94 241.676 -86.4927 156.959 -194.94 156.959 289.632 GPRESSURE: 49027500 59.8879 235.476 -162.955 151.04 69.3343 179.639 -221.075 221.934 154.849 PRESSAVG: 49027500 -21.8954 60.6321 -28.1147 60.6321 28.352 45.161 -28.1147 45.161 7.54655 GPRESSAVG: 49027500 -23.0518 60.4038 -29.3946 59.8876 28.3283 45.5654 -27.6449 45.4034 7.80081 TIMING: 49027500 CPU: 95872.3, 0.00926568/step Wall: 95872.3, 0.00926568/step, 2.50302 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49027500 1835.8971 10246.4466 6912.2985 104.6942 -81463.5070 772.4501 0.0000 0.0000 24242.2006 -37349.5199 308.0730 -61591.7205 -37171.7643 307.9030 106.5654 94.6903 351880.6591 4.6677 4.3591 PRESSURE: 49028000 -706.425 432.855 118.213 432.855 -822.232 -98.6723 118.213 -98.6723 -435.283 GPRESSURE: 49028000 -553.537 244.781 -27.1563 386.015 -753.338 -101.082 171.635 -5.37267 -646.615 PRESSAVG: 49028000 56.3934 34.567 9.19796 34.567 -23.6758 18.2983 9.19796 18.2983 -10.8067 GPRESSAVG: 49028000 58.4525 34.9967 8.75024 34.3315 -24.7445 19.6082 8.9906 18.1364 -11.3046 TIMING: 49028000 CPU: 95876.9, 0.0091848/step Wall: 95876.9, 0.0091848/step, 2.4799 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49028000 1905.4547 10331.1077 6885.5920 98.3617 -80940.8293 295.1063 0.0000 0.0000 24477.5012 -36947.7057 311.0633 -61425.2069 -36761.7618 309.7533 -654.6464 -651.1633 352025.0636 7.3036 7.4678 LDB: ============= START OF LOAD BALANCING ============== 95880.3 LDB: ============== END OF LOAD BALANCING =============== 95880.3 LDB: =============== DONE WITH MIGRATION ================ 95880.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95880.7 LDB: Largest compute 3084 load 0.042999 is 13.1% of average load 0.327930 LDB: Average compute 0.011196 is 3.4% of average load 0.327930 LDB: TIME 95880.7 LOAD: AVG 0.32793 MAX 0.355751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95880.7 LOAD: AVG 0.32793 MAX 0.355751 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95880.7 LOAD: AVG 0.32793 MAX 0.345189 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95880.7 LDB: =============== DONE WITH MIGRATION ================ 95880.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49028500 -605.589 129.429 -161.246 129.429 -231.828 81.8263 -161.246 81.8263 -694.652 GPRESSURE: 49028500 -596.13 92.8672 -76.9909 321.107 -231.805 177.582 -149.507 -34.0453 -720.984 PRESSAVG: 49028500 49.7369 -43.7016 17.5825 -43.7016 -36.9152 2.08411 17.5825 2.08411 -3.59897 GPRESSAVG: 49028500 49.0064 -40.1186 16.3685 -44.3986 -37.0773 3.22063 15.7444 2.44533 -3.7943 TIMING: 49028500 CPU: 95881.6, 0.00924891/step Wall: 95881.6, 0.00924891/step, 2.49592 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49028500 1899.9412 10551.1371 6895.4065 83.9589 -81193.8561 443.1150 0.0000 0.0000 24245.2929 -37075.0045 308.1123 -61320.2974 -36904.6103 309.2296 -510.6899 -516.3063 352041.9506 3.0743 2.7116 PRESSURE: 49029000 -30.0837 -214.708 73.0777 -214.708 366.753 -94.7488 73.0777 -94.7488 -79.2038 GPRESSURE: 49029000 129.136 -172.313 77.8138 -168.317 364.99 -165.617 22.3675 -158.01 -175.195 PRESSAVG: 49029000 -58.4971 -97.2721 -1.49132 -97.2721 36.6765 67.6291 -1.49132 67.6291 40.0741 GPRESSAVG: 49029000 -55.9466 -98.0989 -2.83361 -97.7171 38.1562 68.5924 -2.00715 68.2552 39.5432 TIMING: 49029000 CPU: 95886.2, 0.0092004/step Wall: 95886.2, 0.0092004/step, 2.48155 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49029000 1946.4405 10590.0049 6866.0493 88.3844 -81706.0749 906.0421 0.0000 0.0000 24496.9693 -36812.1843 311.3107 -61309.1536 -36638.7335 310.9180 85.8217 106.3100 350328.1415 6.0845 7.2509 PRESSURE: 49029500 45.3831 103.054 -264.764 103.054 -403.654 -72.6071 -264.764 -72.6071 533.26 GPRESSURE: 49029500 -40.9374 -89.6492 -276.841 -131.465 -312.098 -241.672 -310.121 -23.7925 545.948 PRESSAVG: 49029500 8.65598 -22.6887 -56.8154 -22.6887 22.0156 -0.722624 -56.8154 -0.722624 14.8094 GPRESSAVG: 49029500 9.44629 -22.2186 -56.8868 -22.0257 20.5357 -3.11524 -57.0308 -0.918889 14.9828 TIMING: 49029500 CPU: 95890.8, 0.00924026/step Wall: 95890.8, 0.00924026/step, 2.49102 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49029500 1900.4443 10560.5836 6891.6142 85.9527 -81700.0451 903.4797 0.0000 0.0000 24345.9693 -37012.0012 309.3917 -61357.9705 -36838.8758 310.6653 58.3298 64.3042 351645.1372 15.1603 14.9883 LDB: ============= START OF LOAD BALANCING ============== 95895.1 LDB: ============== END OF LOAD BALANCING =============== 95895.1 LDB: =============== DONE WITH MIGRATION ================ 95895.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95895.5 LDB: Largest compute 1766 load 0.043158 is 13.1% of average load 0.328409 LDB: Average compute 0.011207 is 3.4% of average load 0.328409 LDB: TIME 95895.5 LOAD: AVG 0.328409 MAX 0.351614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95895.5 LOAD: AVG 0.328409 MAX 0.351614 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95895.5 LOAD: AVG 0.328409 MAX 0.345585 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95895.5 LDB: =============== DONE WITH MIGRATION ================ 95895.5 Info: useSync: 1 useProxySync: 0 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 430.73 113.579 207.497 113.579 166.187 -77.5656 207.497 -77.5656 320.302 GPRESSURE: 49030000 440.98 195.786 206.617 -124.101 276.899 30.3749 163.26 7.02066 258.107 PRESSAVG: 49030000 16.4418 1.35034 -48.0232 1.35034 -36.3419 6.40305 -48.0232 6.40305 -9.74478 GPRESSAVG: 49030000 17.2982 2.14014 -46.5796 -0.283578 -36.4971 6.36173 -49.7217 5.28556 -8.18228 TIMING: 49030000 CPU: 95895.5, 0.00936512/step Wall: 95895.5, 0.00936512/step, 2.52338 hours remaining, 3950.980469 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: 49030000 1927.1332 10477.2907 6865.9157 88.3377 -81565.6457 660.3669 0.0000 0.0000 24539.6314 -37006.9700 311.8528 -61546.6015 -36829.0671 309.8364 305.7398 325.3286 350143.2370 -9.8816 -9.1271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49030000 PRESSURE: 49030500 14.2217 -134.277 336.594 -134.277 -54.2162 -146.9 336.594 -146.9 -60.3103 GPRESSURE: 49030500 -50.2851 -129.84 128.479 -129.758 44.0165 -135.324 275.989 -101.794 -114.622 PRESSAVG: 49030500 -1.7878 -17.0428 12.3254 -17.0428 14.9347 -2.40214 12.3254 -2.40214 11.3473 GPRESSAVG: 49030500 0.0533517 -16.4932 12.1845 -17.9742 13.3885 -0.60329 12.4388 -2.42733 12.4349 TIMING: 49030500 CPU: 95900.1, 0.00930153/step Wall: 95900.1, 0.00930153/step, 2.50495 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49030500 1913.1440 10523.5310 6873.2976 89.7044 -81602.4208 720.9255 0.0000 0.0000 24295.0170 -37186.8014 308.7442 -61481.8184 -37018.9902 310.1569 -33.4349 -40.2968 350525.6848 8.1647 8.6256 PRESSURE: 49031000 -236.079 52.7842 -76.6005 52.7842 88.7382 -219.248 -76.6005 -219.248 -308.046 GPRESSURE: 49031000 -219.584 43.7966 22.3866 133.154 86.0808 -178.087 58.6696 -154.988 -258.155 PRESSAVG: 49031000 -48.0134 18.5777 23.2045 18.5777 28.0949 -2.45945 23.2045 -2.45945 17.3355 GPRESSAVG: 49031000 -48.979 19.2776 24.9147 17.5052 26.7545 0.482452 21.6337 -4.55677 18.0197 TIMING: 49031000 CPU: 95904.7, 0.00924061/step Wall: 95904.7, 0.00924061/step, 2.48726 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49031000 1879.0157 10557.7358 6946.3974 98.4109 -81264.8765 556.2383 0.0000 0.0000 24353.5202 -36873.5582 309.4877 -61227.0784 -36707.0989 311.1499 -151.7957 -130.5525 350859.0045 -0.8610 -1.4016 LDB: ============= START OF LOAD BALANCING ============== 95910 LDB: ============== END OF LOAD BALANCING =============== 95910 LDB: =============== DONE WITH MIGRATION ================ 95910 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95910.4 LDB: Largest compute 1118 load 0.042476 is 13.0% of average load 0.327612 LDB: Average compute 0.011191 is 3.4% of average load 0.327612 LDB: TIME 95910.4 LOAD: AVG 0.327612 MAX 0.356947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95910.4 LOAD: AVG 0.327612 MAX 0.356947 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95910.4 LOAD: AVG 0.327612 MAX 0.345225 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95910.4 LDB: =============== DONE WITH MIGRATION ================ 95910.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49031500 210.506 141.576 86.0093 141.576 19.978 101.17 86.0093 101.17 194.578 GPRESSURE: 49031500 205.695 271.572 198.035 119.345 133.705 -78.2856 12.6998 49.3526 102.188 PRESSAVG: 49031500 -13.9329 -18.4127 -7.09682 -18.4127 -8.39465 -13.3269 -7.09682 -13.3269 11.9082 GPRESSAVG: 49031500 -14.5505 -17.6961 -8.86443 -18.2918 -6.17326 -12.1171 -7.48338 -14.6422 11.7417 TIMING: 49031500 CPU: 95909.4, 0.00929542/step Wall: 95909.4, 0.00929542/step, 2.50073 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49031500 1902.0192 10385.2737 6896.9683 92.5359 -81343.0462 848.4845 0.0000 0.0000 24545.0810 -36672.6836 311.9221 -61217.7646 -36493.8287 311.2491 141.6875 147.1961 351869.4626 -3.4731 -2.9940 PRESSURE: 49032000 -322.272 194.114 -35.4174 194.114 -1190.39 -339.47 -35.4174 -339.47 -276.035 GPRESSURE: 49032000 -287.452 208.451 -67.5777 151.607 -1115.76 -403.549 -170.006 -246.708 -446.562 PRESSAVG: 49032000 10.3635 -0.151056 14.8614 -0.151056 49.7313 25.0525 14.8614 25.0525 -36.8853 GPRESSAVG: 49032000 8.98257 1.04153 14.7522 -1.12436 49.0716 25.7842 13.643 26.5928 -36.5207 TIMING: 49032000 CPU: 95914, 0.00927174/step Wall: 95914, 0.00927174/step, 2.49307 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49032000 1965.4416 10511.0468 6904.5937 95.1051 -81365.9751 508.6119 0.0000 0.0000 24307.1186 -37074.0574 308.8980 -61381.1760 -36896.3545 311.8435 -596.2321 -616.5917 350246.4088 7.7365 7.1778 PRESSURE: 49032500 9.35013 -104.326 101.026 -104.326 117.11 -155.871 101.026 -155.871 22.1084 GPRESSURE: 49032500 34.8263 -109.67 269.197 -122.707 97.0334 -86.0221 137.973 -263.768 41.975 PRESSAVG: 49032500 9.75716 -2.1807 24.4896 -2.1807 37.5066 43.4975 24.4896 43.4975 22.1401 GPRESSAVG: 49032500 10.7607 -5.08771 23.4258 -3.63649 38.3008 42.5783 27.544 43.4549 23.8364 TIMING: 49032500 CPU: 95918.6, 0.00924435/step Wall: 95918.6, 0.00924435/step, 2.48442 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49032500 1983.0278 10429.7818 6876.5352 79.8905 -81945.0306 839.5653 0.0000 0.0000 24455.0926 -37281.1373 310.7785 -61736.2299 -37101.0497 310.1620 49.5228 57.9449 350600.2418 23.1346 24.2993 LDB: ============= START OF LOAD BALANCING ============== 95924.8 LDB: ============== END OF LOAD BALANCING =============== 95924.8 LDB: =============== DONE WITH MIGRATION ================ 95924.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95925.2 LDB: Largest compute 3084 load 0.043236 is 13.1% of average load 0.328840 LDB: Average compute 0.011240 is 3.4% of average load 0.328840 LDB: TIME 95925.2 LOAD: AVG 0.32884 MAX 0.351782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95925.2 LOAD: AVG 0.32884 MAX 0.351782 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95925.2 LOAD: AVG 0.32884 MAX 0.346097 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95925.2 LDB: =============== DONE WITH MIGRATION ================ 95925.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49033000 299.051 -114.828 -148.395 -114.828 -481.92 129.216 -148.395 129.216 371.162 GPRESSURE: 49033000 275.966 -35.0397 -340.054 -172.641 -549.051 166.025 -0.182263 0.241704 477.884 PRESSAVG: 49033000 -23.8887 -11.8962 -17.755 -11.8962 53.8496 23.57 -17.755 23.57 12.9863 GPRESSAVG: 49033000 -23.0795 -9.37612 -19.4116 -10.1596 51.1819 22.4762 -14.989 23.9003 12.8978 TIMING: 49033000 CPU: 95923.3, 0.00929215/step Wall: 95923.3, 0.00929215/step, 2.49597 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49033000 1878.8564 10423.6717 6869.3867 95.5314 -81727.1459 590.5032 0.0000 0.0000 24376.6805 -37492.5161 309.7820 -61869.1966 -37311.8969 308.9641 62.7644 68.2664 349384.9362 14.3157 13.6667 PRESSURE: 49033500 -391.658 14.4302 210.201 14.4302 309.516 -83.9311 210.201 -83.9311 -348.786 GPRESSURE: 49033500 -299.644 123.246 366.551 -11.0485 242.042 -50.7406 127.827 -140.512 -313.653 PRESSAVG: 49033500 12.853 36.1787 35.7529 36.1787 -33.7573 -48.463 35.7529 -48.463 -2.73234 GPRESSAVG: 49033500 14.4391 34.1628 36.4831 36.0077 -35.2588 -48.7897 31.3112 -46.4875 -2.93884 TIMING: 49033500 CPU: 95927.9, 0.00928737/step Wall: 95927.9, 0.00928738/step, 2.4934 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49033500 1890.4425 10478.0582 6820.5991 85.2383 -81533.9037 608.5889 0.0000 0.0000 24332.4234 -37318.5534 309.2196 -61650.9768 -37134.6172 308.5383 -143.6428 -123.7520 350504.6506 -7.8789 -7.9195 PRESSURE: 49034000 171.908 -17.9296 -227.136 -17.9296 -4.17132 -181.59 -227.136 -181.59 -533.196 GPRESSURE: 49034000 176.158 4.6128 -258.343 170.299 -104.809 -231.397 -12.3889 -198.394 -431.332 PRESSAVG: 49034000 82.8666 -6.77402 38.1105 -6.77402 -31.0813 -46.0587 38.1105 -46.0587 13.5215 GPRESSAVG: 49034000 82.4921 -6.93732 37.604 -6.58167 -30.467 -46.6675 38.344 -46.0422 13.6417 TIMING: 49034000 CPU: 95932.5, 0.00923043/step Wall: 95932.5, 0.00923043/step, 2.47683 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49034000 1918.3737 10540.1932 6912.5348 92.9567 -81752.4083 722.1343 0.0000 0.0000 24394.3821 -37171.8334 310.0070 -61566.2155 -36985.0898 309.4399 -121.8197 -119.9945 350310.3435 21.7689 21.8889 PRESSURE: 49034500 330.461 138.969 -7.00018 138.969 -537.169 71.8914 -7.00018 71.8914 -110.89 GPRESSURE: 49034500 447.433 129.755 -74.9864 170.897 -646.808 107.659 94.6373 -256.174 -7.44469 PRESSAVG: 49034500 67.8878 76.1238 15.3589 76.1238 -11.4511 -75.8907 15.3589 -75.8907 -26.2337 GPRESSAVG: 49034500 70.8795 76.6602 16.4861 75.9811 -12.7916 -74.9715 16.3221 -78.6435 -27.4027 TIMING: 49034500 CPU: 95937.2, 0.00921682/step Wall: 95937.2, 0.00921682/step, 2.4719 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49034500 1837.9467 10449.9496 6907.4838 95.5865 -81408.5560 543.5677 0.0000 0.0000 24235.6308 -37338.3908 307.9896 -61574.0217 -37160.2043 309.8279 -105.8661 -68.9398 349165.6881 10.0677 10.2284 LDB: ============= START OF LOAD BALANCING ============== 95939.6 LDB: ============== END OF LOAD BALANCING =============== 95939.6 LDB: =============== DONE WITH MIGRATION ================ 95939.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95940 LDB: Largest compute 3084 load 0.045373 is 13.8% of average load 0.329583 LDB: Average compute 0.011241 is 3.4% of average load 0.329583 LDB: TIME 95940 LOAD: AVG 0.329583 MAX 0.365505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95940 LOAD: AVG 0.329583 MAX 0.365505 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95940 LOAD: AVG 0.329583 MAX 0.347411 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95940 LDB: =============== DONE WITH MIGRATION ================ 95940 Info: useSync: 1 useProxySync: 0 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 250.862 -154.784 -161.455 -154.784 -112.41 -72.8395 -161.455 -72.8395 -123.577 GPRESSURE: 49035000 336.694 -221.421 -97.6405 -142.278 -99.7833 71.825 26.6394 -54.4508 -120.839 PRESSAVG: 49035000 -9.60385 22.8406 -31.0163 22.8406 -33.6477 35.2973 -31.0163 35.2973 2.87332 GPRESSAVG: 49035000 -9.93729 24.3394 -30.0649 24.4239 -33.1222 35.3591 -30.56 35.1935 3.95044 TIMING: 49035000 CPU: 95941.8, 0.0092765/step Wall: 95941.8, 0.0092765/step, 2.48662 hours remaining, 3950.980469 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: 49035000 1906.6427 10349.1063 6880.5599 86.1209 -81260.2976 491.7669 0.0000 0.0000 24258.7683 -37287.3326 308.2836 -61546.1009 -37106.8698 308.9652 4.9583 38.6906 350718.3115 -13.4594 -13.0364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49035000 PRESSURE: 49035500 -14.613 -43.2223 -140.784 -43.2223 -76.5832 -96.4941 -140.784 -96.4941 547.698 GPRESSURE: 49035500 -94.1148 -117.203 -9.24773 -165.794 155.509 -140.744 -281.448 -208.07 428.108 PRESSAVG: 49035500 -56.1645 7.02331 -22.0945 7.02331 -8.00512 -9.65165 -22.0945 -9.65165 -37.6231 GPRESSAVG: 49035500 -54.0008 7.4416 -23.8197 7.10769 -7.14602 -9.60502 -21.8022 -7.94157 -36.7226 TIMING: 49035500 CPU: 95946.4, 0.00929497/step Wall: 95946.4, 0.00929497/step, 2.49028 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49035500 1919.6991 10244.9191 6834.7194 94.5653 -81551.0339 673.1026 0.0000 0.0000 24400.3631 -37383.6654 310.0830 -61784.0285 -37208.8925 308.8107 152.1673 163.1675 349518.0629 -33.9309 -32.6232 PRESSURE: 49036000 98.6857 -111.251 -220.259 -111.251 -122.829 367.953 -220.259 367.953 467.76 GPRESSURE: 49036000 38.9645 -263.56 -215.797 -100.227 44.0726 403.464 -356.143 181.08 461.628 PRESSAVG: 49036000 -48.87 -38.5485 -52.6367 -38.5485 49.8429 19.6919 -52.6367 19.6919 30.9311 GPRESSAVG: 49036000 -47.5051 -39.3949 -52.7383 -37.929 49.9309 18.4576 -52.681 21.4957 30.4842 TIMING: 49036000 CPU: 95951.1, 0.00925532/step Wall: 95951.1, 0.00925532/step, 2.47837 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49036000 1949.3746 10415.6114 6855.3021 85.3066 -81369.7180 687.1422 0.0000 0.0000 24250.7945 -37126.1865 308.1823 -61376.9811 -36955.2808 309.3209 147.8723 181.5552 350215.4403 10.6346 10.9700 LDB: ============= START OF LOAD BALANCING ============== 95954.5 LDB: ============== END OF LOAD BALANCING =============== 95954.5 LDB: =============== DONE WITH MIGRATION ================ 95954.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95954.8 LDB: Largest compute 3084 load 0.044911 is 13.6% of average load 0.329937 LDB: Average compute 0.011243 is 3.4% of average load 0.329937 LDB: TIME 95954.8 LOAD: AVG 0.329937 MAX 0.358611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95954.8 LOAD: AVG 0.329937 MAX 0.358611 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95954.8 LOAD: AVG 0.329937 MAX 0.347343 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95954.8 LDB: =============== DONE WITH MIGRATION ================ 95954.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49036500 232.453 99.3483 114.451 99.3483 283.322 30.8376 114.451 30.8376 -193.175 GPRESSURE: 49036500 258.299 56.0036 50.9615 -105.288 319.771 104.409 185.605 -21.0187 -167.269 PRESSAVG: 49036500 -3.86566 -30.647 -26.7631 -30.647 19.0883 15.7593 -26.7631 15.7593 17.0864 GPRESSAVG: 49036500 -3.51883 -28.6063 -26.0296 -32.3878 19.9171 17.9435 -27.2758 16.0409 16.7124 TIMING: 49036500 CPU: 95955.7, 0.0093077/step Wall: 95955.7, 0.0093077/step, 2.4911 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49036500 1899.8637 10366.8320 6913.7471 97.8130 -81375.9407 562.0613 0.0000 0.0000 24319.7621 -37215.8615 309.0587 -61535.6236 -37035.8691 310.2336 107.5333 136.9339 349097.9372 10.7697 11.0369 PRESSURE: 49037000 37.0662 -284.209 -58.6212 -284.209 -364.052 116.593 -58.6212 116.593 665.417 GPRESSURE: 49037000 164.061 -137.397 -39.835 -129.609 -336.413 226.108 -209.266 146.664 484.737 PRESSAVG: 49037000 39.4979 60.5527 -19.3568 60.5527 -33.1582 36.3858 -19.3568 36.3858 -24.0857 GPRESSAVG: 49037000 39.5844 59.9335 -19.344 61.5553 -32.3867 35.8221 -19.8438 35.9642 -25.7936 TIMING: 49037000 CPU: 95960.4, 0.00925915/step Wall: 95960.4, 0.00925915/step, 2.47682 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49037000 1884.4318 10557.0341 6875.3547 94.1642 -81420.5938 664.0434 0.0000 0.0000 24394.8394 -36950.7263 310.0128 -61345.5657 -36773.6739 309.7866 112.8105 104.1282 348853.3661 -5.9153 -6.1986 PRESSURE: 49037500 -1011.89 -327.149 128.542 -327.149 761.945 273.966 128.542 273.966 -98.1101 GPRESSURE: 49037500 -885.466 -249.963 -45.4489 -279.477 587.506 210.155 237.82 235.414 43.3081 PRESSAVG: 49037500 5.86186 15.131 -7.95482 15.131 15.9902 55.337 -7.95482 55.337 -13.448 GPRESSAVG: 49037500 5.60146 15.0737 -10.282 14.5381 14.572 54.2972 -7.48959 53.2116 -13.078 TIMING: 49037500 CPU: 95965, 0.00924455/step Wall: 95965, 0.00924455/step, 2.47163 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49037500 1920.3196 10470.1167 6852.4867 91.8475 -81210.4317 520.6495 0.0000 0.0000 24573.9355 -36781.0762 312.2888 -61355.0117 -36604.3656 310.8561 -116.0185 -84.8840 351179.9155 2.8014 2.3652 LDB: ============= START OF LOAD BALANCING ============== 95969.3 LDB: ============== END OF LOAD BALANCING =============== 95969.3 LDB: =============== DONE WITH MIGRATION ================ 95969.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95969.7 LDB: Largest compute 3083 load 0.047854 is 14.6% of average load 0.328518 LDB: Average compute 0.011211 is 3.4% of average load 0.328518 LDB: TIME 95969.7 LOAD: AVG 0.328518 MAX 0.36243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95969.7 LOAD: AVG 0.328518 MAX 0.36243 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95969.7 LOAD: AVG 0.328518 MAX 0.346171 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95969.7 LDB: =============== DONE WITH MIGRATION ================ 95969.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49038000 -46.4147 33.0296 -79.4689 33.0296 -653.658 -182.147 -79.4689 -182.147 229.24 GPRESSURE: 49038000 -90.6143 -47.6518 -108.412 144.101 -575.811 -246.671 -177.29 -388.096 277.601 PRESSAVG: 49038000 -6.59365 82.4171 14.3117 82.4171 -22.0202 22.6455 14.3117 22.6455 -8.95512 GPRESSAVG: 49038000 -7.764 81.4076 14.6385 81.3612 -21.5682 21.4757 14.2776 25.2978 -9.07424 TIMING: 49038000 CPU: 95969.6, 0.00926998/step Wall: 95969.6, 0.00926998/step, 2.47715 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49038000 1888.9072 10450.4625 6873.5607 93.1066 -81090.8394 451.8220 0.0000 0.0000 24517.9183 -36815.0620 311.5769 -61332.9803 -36642.6912 311.9113 -156.9440 -129.6079 351212.6191 -12.5230 -12.8021 PRESSURE: 49038500 -113.556 -32.6872 -105.663 -32.6872 285.264 60.5316 -105.663 60.5316 -660.556 GPRESSURE: 49038500 -260.956 50.6553 -181.422 9.30856 271.424 -144.153 -131.619 149.64 -394.979 PRESSAVG: 49038500 39.4744 24.1369 -14.729 24.1369 -19.955 -2.35157 -14.729 -2.35157 -31.7532 GPRESSAVG: 49038500 38.1483 22.1479 -14.0998 24.8306 -19.9552 -1.99194 -14.6104 -2.16209 -31.0008 TIMING: 49038500 CPU: 95974.2, 0.00926604/step Wall: 95974.2, 0.00926604/step, 2.47481 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49038500 1885.0908 10569.0894 6834.7658 90.2339 -81359.8306 612.8027 0.0000 0.0000 24457.7794 -36910.0687 310.8126 -61367.8481 -36731.0811 311.2538 -162.9491 -128.1703 350462.2621 -4.0779 -4.2693 PRESSURE: 49039000 -291.505 -436.145 -250.537 -436.145 -291.145 -411.581 -250.537 -411.581 -499.633 GPRESSURE: 49039000 -399.126 -433.253 81.0755 -236.404 -232.616 -237.119 -165.913 -545.001 -343.002 PRESSAVG: 49039000 11.1412 4.68058 -68.3309 4.68058 12.5208 -22.0494 -68.3309 -22.0494 0.392005 GPRESSAVG: 49039000 11.8811 4.55104 -68.1245 5.07555 11.3706 -22.3471 -70.5888 -21.8541 0.446544 TIMING: 49039000 CPU: 95978.8, 0.00920213/step Wall: 95978.8, 0.00920213/step, 2.45646 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49039000 1958.0184 10593.7000 6861.8163 81.0774 -81053.0524 350.0884 0.0000 0.0000 24417.7334 -36790.6184 310.3037 -61208.3519 -36627.5499 310.7352 -360.7609 -324.9146 350440.7319 8.0180 7.8994 LDB: ============= START OF LOAD BALANCING ============== 95984.1 LDB: ============== END OF LOAD BALANCING =============== 95984.1 LDB: =============== DONE WITH MIGRATION ================ 95984.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95984.5 LDB: Largest compute 798 load 0.043888 is 13.4% of average load 0.327933 LDB: Average compute 0.011231 is 3.4% of average load 0.327933 LDB: TIME 95984.5 LOAD: AVG 0.327933 MAX 0.35126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95984.5 LOAD: AVG 0.327933 MAX 0.35126 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95984.5 LOAD: AVG 0.327933 MAX 0.34551 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95984.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95984.5 PRESSURE: 49039500 -273.376 50.9558 -17.6235 50.9558 -167.356 -137.222 -17.6235 -137.222 -212.98 GPRESSURE: 49039500 -199.916 209.479 -66.7514 -158.53 -173.535 -326.013 99.582 -207.376 -276.162 PRESSAVG: 49039500 2.52874 33.8556 -12.9226 33.8556 19.0829 -12.8087 -12.9226 -12.8087 9.53103 GPRESSAVG: 49039500 3.05979 34.3136 -13.5834 32.2528 20.7995 -13.2696 -11.3543 -14.3086 9.9764 TIMING: 49039500 CPU: 95983.5, 0.0093118/step Wall: 95983.5, 0.0093118/step, 2.48444 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49039500 1965.4623 10509.9189 6870.8918 93.0220 -81197.3109 515.5225 0.0000 0.0000 24416.2351 -36826.2584 310.2847 -61242.4934 -36649.7019 312.3217 -217.9037 -216.5376 349236.9118 10.3809 11.2786 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 -85.2407 -60.7763 -268.228 -60.7763 -240.63 143.504 -268.228 143.504 252.003 GPRESSURE: 49040000 -140.34 -64.9188 -379.826 -220.554 -97.5653 126.559 -44.683 176.473 239.223 PRESSAVG: 49040000 83.8713 23.1175 -7.91534 23.1175 -36.095 -33.4124 -7.91534 -33.4124 -1.7799 GPRESSAVG: 49040000 82.8703 22.1349 -8.04815 24.2452 -33.8149 -33.7184 -7.00645 -33.077 0.330145 TIMING: 49040000 CPU: 95988.1, 0.00928421/step Wall: 95988.1, 0.00928421/step, 2.47579 hours remaining, 3950.980469 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: 49040000 1916.5723 10505.3494 6868.9687 94.2448 -81649.4473 817.8746 0.0000 0.0000 24451.2325 -36995.2050 310.7294 -61446.4375 -36821.6869 311.3629 -24.6227 0.4390 351274.2211 15.3321 16.4619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49040000 PRESSURE: 49040500 -575.579 299.011 -26.5804 299.011 -2.21328 133.05 -26.5804 133.05 2.7845 GPRESSURE: 49040500 -539.144 313.999 -87.4041 205.892 -13.7414 198.921 -32.2017 -66.6898 46.6939 PRESSAVG: 49040500 -11.8365 11.6411 -18.6027 11.6411 -19.9666 -60.7182 -18.6027 -60.7182 -12.2965 GPRESSAVG: 49040500 -11.6224 11.7139 -18.1023 11.5207 -19.9261 -60.0318 -19.5949 -62.0615 -12.8907 TIMING: 49040500 CPU: 95992.8, 0.00925353/step Wall: 95992.8, 0.00925353/step, 2.46632 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49040500 1919.1968 10477.7001 6897.6977 90.2796 -81802.0132 776.4876 0.0000 0.0000 24533.7472 -37106.9042 311.7781 -61640.6514 -36931.2028 310.4147 -191.6692 -168.7306 350750.1372 -14.6999 -14.8131 LDB: ============= START OF LOAD BALANCING ============== 95998.9 LDB: ============== END OF LOAD BALANCING =============== 95998.9 LDB: =============== DONE WITH MIGRATION ================ 95998.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95999.3 LDB: Largest compute 3084 load 0.045377 is 13.8% of average load 0.329929 LDB: Average compute 0.011246 is 3.4% of average load 0.329929 LDB: TIME 95999.3 LOAD: AVG 0.329929 MAX 0.35603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 95999.3 LOAD: AVG 0.329929 MAX 0.35603 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 95999.3 LOAD: AVG 0.329929 MAX 0.347855 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 95999.3 LDB: =============== DONE WITH MIGRATION ================ 95999.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49041000 34.312 213.237 105.778 213.237 214.402 18.1886 105.778 18.1886 11.3962 GPRESSURE: 49041000 2.7791 378.246 250.698 299.037 280.234 236.94 0.0071661 71.2639 66.7719 PRESSAVG: 49041000 -66.6056 106.465 14.4239 106.465 65.8568 -52.3659 14.4239 -52.3659 15.0258 GPRESSAVG: 49041000 -68.1645 107.089 15.0874 106.374 66.4439 -53.3312 14.1354 -50.898 16.3651 TIMING: 49041000 CPU: 95997.4, 0.00929091/step Wall: 95997.4, 0.00929091/step, 2.475 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49041000 1885.5738 10491.5811 6890.8121 82.9018 -81663.1281 775.0497 0.0000 0.0000 24202.9258 -37334.2838 307.5739 -61537.2096 -37154.7700 309.3385 86.7036 116.5949 350297.2786 4.7590 4.8815 PRESSURE: 49041500 -428.348 491.563 -146.095 491.563 90.2254 -18.2046 -146.095 -18.2046 -103.522 GPRESSURE: 49041500 -332.471 304.582 -67.3094 393.546 124.205 83.0731 -116.398 -26.3832 -199.716 PRESSAVG: 49041500 -2.12454 31.1345 58.6711 31.1345 6.2505 17.5351 58.6711 17.5351 -10.5652 GPRESSAVG: 49041500 -0.592009 30.4249 58.4436 28.8156 5.38066 17.9974 59.4395 14.8905 -12.3976 TIMING: 49041500 CPU: 96002, 0.00924103/step Wall: 96002, 0.00924103/step, 2.46042 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49041500 1900.7580 10460.4345 6884.2010 94.1098 -81395.9670 488.1831 0.0000 0.0000 24301.4231 -37266.8575 308.8256 -61568.2805 -37086.6168 309.1609 -147.2149 -135.9938 351832.5098 -2.1464 -2.5363 PRESSURE: 49042000 -0.512797 342.718 -70.5529 342.718 232.313 -169.783 -70.5529 -169.783 91.4765 GPRESSURE: 49042000 25.7748 325.874 -171.034 292.932 151.325 -56.7678 -213.818 -181.558 240.931 PRESSAVG: 49042000 8.92862 16.5687 3.2326 16.5687 -16.8914 -7.96868 3.2326 -7.96868 38.4257 GPRESSAVG: 49042000 9.10351 16.5419 2.92151 16.4169 -16.773 -8.61643 4.02184 -5.00823 39.4753 TIMING: 49042000 CPU: 96006.7, 0.00927271/step Wall: 96006.7, 0.00927271/step, 2.46757 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49042000 1861.1938 10306.8279 6902.8982 100.0169 -81763.5631 898.0064 0.0000 0.0000 24356.1254 -37338.4946 309.5208 -61694.6200 -37156.6555 309.7455 107.7588 139.3436 351115.3566 10.1543 10.6019 PRESSURE: 49042500 -67.9117 91.4494 15.29 91.4494 150.725 -9.98934 15.29 -9.98934 64.4862 GPRESSURE: 49042500 -44.4306 37.8984 -83.5795 161.527 78.8173 22.9212 132.687 -54.5392 122.069 PRESSAVG: 49042500 -58.057 23.1193 23.4668 23.1193 28.3458 -13.6861 23.4668 -13.6861 11.8935 GPRESSAVG: 49042500 -58.0775 23.2485 22.7546 24.6232 26.6184 -14.1498 23.9802 -14.1749 11.9728 TIMING: 49042500 CPU: 96011.3, 0.00928065/step Wall: 96011.3, 0.00928065/step, 2.4684 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49042500 1885.4881 10349.7727 6935.0603 84.7227 -81824.0013 773.7700 0.0000 0.0000 24338.3209 -37456.8667 309.2945 -61795.1875 -37279.2562 308.9720 49.1000 52.1518 350438.5662 -5.9392 -6.4954 LDB: ============= START OF LOAD BALANCING ============== 96013.8 LDB: ============== END OF LOAD BALANCING =============== 96013.8 LDB: =============== DONE WITH MIGRATION ================ 96013.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96014.2 LDB: Largest compute 3084 load 0.045402 is 13.8% of average load 0.327836 LDB: Average compute 0.011188 is 3.4% of average load 0.327836 LDB: TIME 96014.2 LOAD: AVG 0.327836 MAX 0.36347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96014.2 LOAD: AVG 0.327836 MAX 0.36347 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96014.2 LOAD: AVG 0.327836 MAX 0.344008 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96014.2 LDB: =============== DONE WITH MIGRATION ================ 96014.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49043000 320.414 93.0108 263.589 93.0108 -24.5777 -336.13 263.589 -336.13 -376.708 GPRESSURE: 49043000 377.505 114.507 365.613 117.115 11.3143 -196.098 277.412 -141.275 -368.781 PRESSAVG: 49043000 -16.2444 73.8333 27.2766 73.8333 -1.63324 7.42329 27.2766 7.42329 4.26366 GPRESSAVG: 49043000 -16.5576 73.973 27.6302 73.4232 -0.27533 8.50699 28.3155 7.31621 3.68781 TIMING: 49043000 CPU: 96015.9, 0.00924988/step Wall: 96015.9, 0.00924988/step, 2.45893 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49043000 1856.6164 10296.9942 6889.8848 86.3178 -81743.3090 795.6790 0.0000 0.0000 24328.7582 -37489.0586 309.1730 -61817.8168 -37305.3120 308.3433 -26.9573 6.6794 350408.6315 -4.5380 -4.3817 PRESSURE: 49043500 19.2189 45.671 -37.5527 45.671 -146.168 92.9047 -37.5527 92.9047 -114.483 GPRESSURE: 49043500 41.7024 138.887 100.385 -48.2915 -223.154 58.1897 -24.6844 64.9899 -116.326 PRESSAVG: 49043500 -3.32392 45.7895 -4.73528 45.7895 -1.01795 12.3164 -4.73528 12.3164 1.11687 GPRESSAVG: 49043500 -4.03352 47.2634 -3.31859 46.6396 -1.82629 12.4052 -5.42243 10.7148 2.48718 TIMING: 49043500 CPU: 96020.6, 0.00926109/step Wall: 96020.6, 0.00926109/step, 2.46062 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49043500 1860.7755 10376.0414 6888.9114 103.2141 -81422.2636 457.6510 0.0000 0.0000 24163.6069 -37572.0633 307.0743 -61735.6702 -37397.8823 307.6094 -80.4772 -99.2594 349996.4187 -1.0750 -1.1242 PRESSURE: 49044000 -66.369 -77.5201 139.797 -77.5201 14.7855 -17.4239 139.797 -17.4239 -10.0342 GPRESSURE: 49044000 -44.8834 -167.95 202.028 -139.713 97.7055 100.438 181.656 4.12063 -32.7388 PRESSAVG: 49044000 -32.8991 50.7058 -34.5651 50.7058 77.2176 -10.0912 -34.5651 -10.0912 3.79652 GPRESSAVG: 49044000 -33.388 52.5124 -35.6994 50.8504 76.0014 -9.5468 -35.226 -9.74785 3.12805 TIMING: 49044000 CPU: 96025.2, 0.00924879/step Wall: 96025.2, 0.00924879/step, 2.45607 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49044000 1875.4661 10390.1380 6926.5873 101.1869 -81395.5526 577.7107 0.0000 0.0000 24318.4371 -37206.0265 309.0419 -61524.4636 -37029.2282 309.2617 -20.5392 6.6944 348860.6224 16.0383 15.2471 LDB: ============= START OF LOAD BALANCING ============== 96028.6 LDB: ============== END OF LOAD BALANCING =============== 96028.6 LDB: =============== DONE WITH MIGRATION ================ 96028.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96028.9 LDB: Largest compute 3084 load 0.044478 is 13.5% of average load 0.328979 LDB: Average compute 0.011253 is 3.4% of average load 0.328979 LDB: TIME 96028.9 LOAD: AVG 0.328979 MAX 0.351115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96029 LOAD: AVG 0.328979 MAX 0.351115 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96029 LOAD: AVG 0.328979 MAX 0.346708 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96029 LDB: =============== DONE WITH MIGRATION ================ 96029 Info: useSync: 1 useProxySync: 0 PRESSURE: 49044500 494.72 -13.7049 109.506 -13.7049 41.2608 -90.644 109.506 -90.644 49.1162 GPRESSURE: 49044500 534.893 -64.1352 7.91169 -36.64 6.88736 -16.2047 69.3569 -135.254 125.951 PRESSAVG: 49044500 41.2532 0.634766 21.9821 0.634766 -14.8608 39.1801 21.9821 39.1801 15.6334 GPRESSAVG: 49044500 41.9923 1.11685 23.341 -0.473999 -16.1117 38.5357 23.3554 39.0296 16.4326 TIMING: 49044500 CPU: 96029.8, 0.00925314/step Wall: 96029.8, 0.00925314/step, 2.45594 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49044500 1892.2057 10426.9956 6933.2052 87.5609 -81727.9004 691.2403 0.0000 0.0000 24144.5869 -37552.1058 306.8326 -61696.6927 -37371.2213 308.3750 195.0323 222.5772 349217.7186 14.0086 14.1044 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 -164.263 27.8811 -74.0658 27.8811 67.854 282.806 -74.0658 282.806 -360.952 GPRESSURE: 49045000 -267.768 184.705 -162.882 -22.8126 -28.1872 339.373 -8.15832 275.917 -164.98 PRESSAVG: 49045000 -61.7799 9.22888 45.0845 9.22888 36.1982 38.689 45.0845 38.689 -3.64401 GPRESSAVG: 49045000 -61.0883 10.7679 46.7876 8.09994 37.3617 37.0512 45.9393 36.2873 -0.994647 TIMING: 49045000 CPU: 96034.5, 0.00928937/step Wall: 96034.5, 0.00928937/step, 2.46426 hours remaining, 3950.980469 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: 49045000 1914.9425 10439.9784 6878.3595 89.4371 -81257.4900 512.3247 0.0000 0.0000 24200.9406 -37221.5072 307.5487 -61422.4478 -37047.5461 308.0243 -152.4538 -153.6454 352136.0485 -9.7419 -8.2404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49045000 PRESSURE: 49045500 286.484 201.962 -451.11 201.962 447.457 -69.5793 -451.11 -69.5793 198.262 GPRESSURE: 49045500 345.981 -5.95248 -491.059 288.884 507.205 -86.8938 -250.045 -72.9489 159.519 PRESSAVG: 49045500 -10.4206 9.1523 0.652985 9.1523 5.84956 44.6046 0.652985 44.6046 11.0957 GPRESSAVG: 49045500 -11.1853 9.58676 2.12341 8.89742 8.28237 45.1644 1.10867 45.5536 11.3537 TIMING: 49045500 CPU: 96039.1, 0.00922164/step Wall: 96039.1, 0.00922164/step, 2.44501 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49045500 1935.6807 10384.0849 6901.0257 103.4459 -81629.5131 758.8076 0.0000 0.0000 24512.9587 -37033.5096 311.5139 -61546.4683 -36855.4351 310.3714 310.7342 337.5684 349862.0721 2.1749 2.8169 LDB: ============= START OF LOAD BALANCING ============== 96043.4 LDB: ============== END OF LOAD BALANCING =============== 96043.4 LDB: =============== DONE WITH MIGRATION ================ 96043.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96043.8 LDB: Largest compute 3084 load 0.044234 is 13.5% of average load 0.328446 LDB: Average compute 0.011207 is 3.4% of average load 0.328446 LDB: TIME 96043.8 LOAD: AVG 0.328446 MAX 0.352154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96043.8 LOAD: AVG 0.328446 MAX 0.352154 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96043.8 LOAD: AVG 0.328446 MAX 0.3462 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96043.8 LDB: =============== DONE WITH MIGRATION ================ 96043.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49046000 234.998 -155.777 -100.046 -155.777 -130.612 481.569 -100.046 481.569 741.025 GPRESSURE: 49046000 297.464 -36.0045 11.2055 -103.983 -114.196 466.257 -146.312 453.169 673.352 PRESSAVG: 49046000 55.6441 36.3521 -45.2597 36.3521 -21.0968 16.6863 -45.2597 16.6863 10.7538 GPRESSAVG: 49046000 54.571 36.2264 -44.4037 35.9318 -20.0159 17.765 -43.8504 17.5032 11.7046 TIMING: 49046000 CPU: 96043.7, 0.00926244/step Wall: 96043.7, 0.00926244/step, 2.45455 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49046000 1874.6598 10500.6808 6915.0134 86.3136 -81394.0518 648.3175 0.0000 0.0000 24100.8479 -37268.2187 306.2767 -61369.0666 -37092.5961 309.5353 281.8037 285.5398 349017.0755 15.1004 15.4199 PRESSURE: 49046500 291.321 160.116 59.8058 160.116 745.459 -187.459 59.8058 -187.459 857.724 GPRESSURE: 49046500 444.938 164.474 -8.85226 142.709 717.481 -130.114 230.039 36.7874 762.251 PRESSAVG: 49046500 -37.7131 74.3228 16.3633 74.3228 7.01584 67.8296 16.3633 67.8296 -4.50356 GPRESSAVG: 49046500 -36.4635 73.0497 17.5311 73.5046 8.29736 68.1894 16.7412 66.8644 -6.25518 TIMING: 49046500 CPU: 96048.4, 0.009292/step Wall: 96048.4, 0.009292/step, 2.46109 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49046500 1829.1565 10468.9766 6878.2717 84.4091 -81616.0171 808.4776 0.0000 0.0000 24458.4435 -37088.2821 310.8211 -61546.7256 -36909.8405 309.6049 631.5016 641.5568 349135.8561 -11.7336 -11.4738 PRESSURE: 49047000 192.504 251.764 168.238 251.764 309.412 -219.166 168.238 -219.166 -144.466 GPRESSURE: 49047000 370.772 242.29 186.781 275.117 405.389 -293.131 136.584 -204.532 -338.517 PRESSAVG: 49047000 -6.76724 106.407 14.3629 106.407 -50.5085 74.6975 14.3629 74.6975 -20.4148 GPRESSAVG: 49047000 -8.94317 105.003 13.2308 105.983 -48.0213 71.2904 15.1185 74.8291 -20.8718 TIMING: 49047000 CPU: 96053, 0.00929231/step Wall: 96053, 0.00929231/step, 2.45988 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49047000 1856.5074 10371.2569 6892.1772 96.7923 -81441.3351 603.6602 0.0000 0.0000 24373.4712 -37247.4700 309.7412 -61620.9411 -37063.1471 309.6711 119.1499 145.8815 349094.1126 -25.8969 -25.9454 LDB: ============= START OF LOAD BALANCING ============== 96058.2 LDB: ============== END OF LOAD BALANCING =============== 96058.2 LDB: =============== DONE WITH MIGRATION ================ 96058.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96058.6 LDB: Largest compute 3084 load 0.044816 is 13.6% of average load 0.329516 LDB: Average compute 0.011230 is 3.4% of average load 0.329516 LDB: TIME 96058.6 LOAD: AVG 0.329516 MAX 0.354812 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96058.6 LOAD: AVG 0.329516 MAX 0.354812 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96058.6 LOAD: AVG 0.329516 MAX 0.346383 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96058.6 LDB: =============== DONE WITH MIGRATION ================ 96058.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49047500 214.787 84.2592 317.167 84.2592 -489.426 -233.091 317.167 -233.091 -268.306 GPRESSURE: 49047500 231.168 369.466 313.719 46.6441 -375.403 -31.3716 360.815 -239.694 -348.811 PRESSAVG: 49047500 21.4467 79.9891 15.977 79.9891 32.6533 43.6324 15.977 43.6324 -5.48218 GPRESSAVG: 49047500 22.0865 80.3075 15.4868 81.2507 31.8154 45.3472 11.2388 42.7318 -8.44108 TIMING: 49047500 CPU: 96057.7, 0.0093123/step Wall: 96057.7, 0.0093123/step, 2.46388 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49047500 1918.7655 10530.4771 6971.5404 97.0198 -81275.6052 536.1986 0.0000 0.0000 24325.1249 -36896.4789 309.1269 -61221.6038 -36720.3277 310.5787 -180.9817 -164.3487 350567.0499 16.2059 15.1536 PRESSURE: 49048000 -191.752 -58.304 -67.3635 -58.304 -690.547 -276.48 -67.3635 -276.48 211.538 GPRESSURE: 49048000 -301.94 -179.708 -63.6628 -160.662 -529.298 -179.024 24.611 -331.978 211.131 PRESSAVG: 49048000 9.1335 55.983 16.8458 55.983 -62.4155 13.9955 16.8458 13.9955 -4.09042 GPRESSAVG: 49048000 9.38941 57.3718 15.4572 55.5433 -62.3223 12.1326 16.7586 15.5353 -3.31945 TIMING: 49048000 CPU: 96062.3, 0.00923986/step Wall: 96062.3, 0.00923986/step, 2.44343 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49048000 1913.9205 10486.5015 6854.8106 85.5703 -81470.9120 602.4238 0.0000 0.0000 24416.0378 -37111.6475 310.2822 -61527.6853 -36931.9598 310.2698 -223.5870 -206.7024 349889.0062 -19.1241 -18.7508 PRESSURE: 49048500 -120.979 -188.594 142.046 -188.594 -540.091 -15.3851 142.046 -15.3851 -212.883 GPRESSURE: 49048500 -189.377 -164.457 21.2668 -286.712 -544.805 -69.3082 188.74 -205.88 -156.634 PRESSAVG: 49048500 26.1619 23.4458 54.8114 23.4458 14.732 53.5044 54.8114 53.5044 -9.56993 GPRESSAVG: 49048500 26.2183 23.5475 56.062 23.2768 14.3427 53.7608 54.2912 54.067 -8.6026 TIMING: 49048500 CPU: 96066.9, 0.00916786/step Wall: 96066.9, 0.00916786/step, 2.42312 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49048500 1887.6412 10341.1656 6879.6643 95.3859 -81255.6383 412.1505 0.0000 0.0000 24255.4733 -37384.1575 308.2417 -61639.6308 -37199.1786 308.9791 -291.3178 -296.9386 350335.4872 10.4413 10.6528 LDB: ============= START OF LOAD BALANCING ============== 96073 LDB: ============== END OF LOAD BALANCING =============== 96073 LDB: =============== DONE WITH MIGRATION ================ 96073 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96073.4 LDB: Largest compute 3084 load 0.046713 is 14.2% of average load 0.328929 LDB: Average compute 0.011230 is 3.4% of average load 0.328929 LDB: TIME 96073.4 LOAD: AVG 0.328929 MAX 0.356619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96073.4 LOAD: AVG 0.328929 MAX 0.356619 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96073.4 LOAD: AVG 0.328929 MAX 0.346198 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96073.4 LDB: =============== DONE WITH MIGRATION ================ 96073.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49049000 234.54 93.5425 317.887 93.5425 -16.1538 6.79754 317.887 6.79754 560.613 GPRESSURE: 49049000 242.905 170.691 287.09 171.387 150.739 95.5871 179.922 56.6587 436.881 PRESSAVG: 49049000 19.749 57.7481 19.8954 57.7481 0.856313 -27.8095 19.8954 -27.8095 20.8697 GPRESSAVG: 49049000 20.9126 56.5633 20.3005 59.3941 -1.16364 -29.1542 18.2162 -26.8669 19.1659 TIMING: 49049000 CPU: 96071.5, 0.00927442/step Wall: 96071.5, 0.00927442/step, 2.44999 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49049000 1889.3837 10291.0225 6924.1215 81.3500 -81734.8456 849.9268 0.0000 0.0000 24381.9399 -37317.1012 309.8489 -61699.0411 -37133.2804 308.2581 259.6663 276.8417 349317.7981 13.8250 12.9716 PRESSURE: 49049500 -316.591 -7.61365 -141.251 -7.61365 170.01 483.437 -141.251 483.437 630.565 GPRESSURE: 49049500 -301.727 -69.1765 -73.6971 184.261 220.449 500.397 -127.402 345.533 629.457 PRESSAVG: 49049500 -9.66511 76.102 11.2542 76.102 32.6472 23.2581 11.2542 23.2581 5.71473 GPRESSAVG: 49049500 -11.2727 74.7567 10.167 75.1173 33.5803 25.6972 12.3933 22.9338 6.50039 TIMING: 49049500 CPU: 96076.1, 0.00924092/step Wall: 96076.1, 0.00924092/step, 2.43986 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49049500 1892.4989 10353.5631 6887.3210 95.9763 -81365.2963 612.6737 0.0000 0.0000 24224.8079 -37298.4555 307.8520 -61523.2634 -37124.1476 308.9239 161.3281 182.7265 350712.2675 9.5656 9.6027 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 -116.478 -125.788 -188.731 -125.788 -799.613 -179.525 -188.731 -179.525 -208.957 GPRESSURE: 49050000 -14.8132 -7.8715 -193.324 -78.0143 -706.943 -53.7855 -250.016 -29.7006 -320.951 PRESSAVG: 49050000 -25.4124 69.4509 3.32116 69.4509 3.28189 -18.1011 3.32116 -18.1011 26.8891 GPRESSAVG: 49050000 -24.345 67.0038 4.83062 70.2089 5.33431 -19.1001 2.94427 -17.8601 26.5862 TIMING: 49050000 CPU: 96080.8, 0.00928877/step Wall: 96080.8, 0.00928877/step, 2.4512 hours remaining, 3950.980469 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: 49050000 1923.0635 10533.1995 6889.2244 88.5772 -81209.5036 461.6878 0.0000 0.0000 24307.0366 -37006.7147 308.8970 -61313.7513 -36835.9982 309.9884 -375.0163 -347.5692 352548.2523 1.5862 2.5252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49050000 PRESSURE: 49050500 241.633 -85.3053 -263.218 -85.3053 196.488 411.068 -263.218 411.068 -252.852 GPRESSURE: 49050500 322.819 -142.931 -265.196 132.276 191.614 457.487 -366.737 346.313 -248.755 PRESSAVG: 49050500 -102.263 27.6426 32.3651 27.6426 9.66659 1.081 32.3651 1.081 -28.9366 GPRESSAVG: 49050500 -101.427 28.7924 31.9653 26.3486 8.41454 3.2341 31.0194 -0.522731 -30.0319 TIMING: 49050500 CPU: 96085.4, 0.00923726/step Wall: 96085.4, 0.00923726/step, 2.43633 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49050500 1921.9869 10451.4749 6910.1268 87.2866 -81416.8852 492.8800 0.0000 0.0000 24419.4924 -37133.6376 310.3261 -61553.1300 -36957.0749 309.7360 61.7563 88.5597 351125.4851 -40.5109 -41.0149 LDB: ============= START OF LOAD BALANCING ============== 96087.8 LDB: ============== END OF LOAD BALANCING =============== 96087.8 LDB: =============== DONE WITH MIGRATION ================ 96087.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96088.2 LDB: Largest compute 3083 load 0.045106 is 13.7% of average load 0.329156 LDB: Average compute 0.011231 is 3.4% of average load 0.329156 LDB: TIME 96088.2 LOAD: AVG 0.329156 MAX 0.35233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96088.2 LOAD: AVG 0.329156 MAX 0.35233 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96088.2 LOAD: AVG 0.329156 MAX 0.345936 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96088.2 LDB: =============== DONE WITH MIGRATION ================ 96088.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49051000 -87.8211 -181.449 171.537 -181.449 -640.686 -193.098 171.537 -193.098 -209.307 GPRESSURE: 49051000 -236.913 -132.72 291.41 -203.466 -555.348 -202.05 123.181 -284.411 -126.563 PRESSAVG: 49051000 -35.4821 19.2084 -57.2315 19.2084 85.2833 -2.38238 -57.2315 -2.38238 -15.1497 GPRESSAVG: 49051000 -36.4125 18.2513 -58.795 20.4748 84.4836 -2.39082 -55.9232 -0.999602 -12.794 TIMING: 49051000 CPU: 96090, 0.00923606/step Wall: 96090, 0.00923606/step, 2.43473 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49051000 1964.5478 10507.6421 6885.9914 81.7067 -81303.4331 423.8483 0.0000 0.0000 24362.9363 -37076.7605 309.6074 -61439.6968 -36903.5054 310.6001 -312.6048 -306.2744 350414.8723 11.5505 11.7590 PRESSURE: 49051500 132.329 -24.1737 -119.726 -24.1737 154.817 38.8304 -119.726 38.8304 84.6608 GPRESSURE: 49051500 166.359 -23.445 -98.9083 -187.523 176.092 14.0529 -2.68349 95.7938 167.488 PRESSAVG: 49051500 11.2511 81.4957 -44.5008 81.4957 31.0586 11.7073 -44.5008 11.7073 -18.307 GPRESSAVG: 49051500 11.926 80.6782 -42.4645 81.5905 30.8276 11.4601 -46.2245 12.6452 -18.6068 TIMING: 49051500 CPU: 96094.6, 0.00929817/step Wall: 96094.6, 0.00929817/step, 2.44981 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49051500 1876.3384 10424.2313 6811.8596 102.3616 -81266.0308 566.5829 0.0000 0.0000 24373.4557 -37111.2013 309.7410 -61484.6570 -36934.3696 310.7434 123.9355 169.9795 350853.7970 8.0009 8.0489 PRESSURE: 49052000 -555.787 82.3224 -333.715 82.3224 171.305 -252.321 -333.715 -252.321 -93.9435 GPRESSURE: 49052000 -376.01 -99.8468 -174.692 -19.0857 49.3723 -120.992 -328.674 -298.807 -153.156 PRESSAVG: 49052000 59.5961 10.0255 11.7197 10.0255 -12.5136 11.8568 11.7197 11.8568 0.871948 GPRESSAVG: 49052000 60.1349 9.12537 10.4816 7.72141 -12.9936 13.2502 14.2177 10.3387 0.826525 TIMING: 49052000 CPU: 96099.3, 0.00922304/step Wall: 96099.3, 0.00922304/step, 2.42873 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49052000 1895.6935 10618.7313 6940.9073 92.9959 -81404.1583 591.9891 0.0000 0.0000 24612.0028 -36651.8385 312.7725 -61263.8413 -36469.5985 311.6225 -159.4751 -159.9312 351616.7038 15.9848 15.9893 LDB: ============= START OF LOAD BALANCING ============== 96102.6 LDB: ============== END OF LOAD BALANCING =============== 96102.6 LDB: =============== DONE WITH MIGRATION ================ 96102.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96103 LDB: Largest compute 3084 load 0.043712 is 13.3% of average load 0.328823 LDB: Average compute 0.011201 is 3.4% of average load 0.328823 LDB: TIME 96103 LOAD: AVG 0.328823 MAX 0.34809 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96103 LOAD: AVG 0.328823 MAX 0.34809 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96103 LOAD: AVG 0.328823 MAX 0.346129 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96103 LDB: =============== DONE WITH MIGRATION ================ 96103 Info: useSync: 1 useProxySync: 0 PRESSURE: 49052500 -202.724 -8.83311 185.404 -8.83311 -486.595 200.709 185.404 200.709 5.32549 GPRESSURE: 49052500 -266.923 -48.4631 12.6934 79.1924 -404.663 220.426 161.865 128.696 62.7771 PRESSAVG: 49052500 -58.2652 -25.2503 2.46801 -25.2503 13.6729 -12.9577 2.46801 -12.9577 19.7921 GPRESSAVG: 49052500 -58.8978 -24.5698 1.09153 -24.6373 13.0329 -17.4867 2.31803 -12.298 17.9826 TIMING: 49052500 CPU: 96103.9, 0.00922167/step Wall: 96103.9, 0.00922168/step, 2.42709 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49052500 1947.2795 10442.5811 6874.5133 83.9593 -80860.8970 405.9053 0.0000 0.0000 24772.6186 -36334.0400 314.8137 -61106.6586 -36162.4801 312.3149 -227.9976 -202.9366 351604.3032 -8.2667 -9.2941 PRESSURE: 49053000 -225.507 184.29 -118.837 184.29 -686.174 225.165 -118.837 225.165 -69.9847 GPRESSURE: 49053000 -251.252 54.0162 -85.6932 249.767 -579.957 76.0176 -165.155 224.058 -67.7913 PRESSAVG: 49053000 30.3716 -32.5752 9.02398 -32.5752 -36.5316 -15.495 9.02398 -15.495 -49.0764 GPRESSAVG: 49053000 28.4591 -33.3255 9.82531 -32.5948 -36.4834 -14.7015 8.9459 -16.0872 -48.8037 TIMING: 49053000 CPU: 96108.5, 0.00919606/step Wall: 96108.5, 0.00919606/step, 2.41907 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49053000 1915.3389 10376.2112 6820.6795 92.4480 -80969.5254 317.0759 0.0000 0.0000 24441.8300 -37005.9420 310.6100 -61447.7720 -36825.0416 311.9471 -327.2220 -299.6666 350288.1762 -18.4121 -18.9426 PRESSURE: 49053500 110.006 -151.139 -58.7332 -151.139 -16.4918 21.2979 -58.7332 21.2979 -238.217 GPRESSURE: 49053500 17.0296 -175.339 -77.0287 -228.882 13.0643 -29.5246 -8.20982 196.511 -101.729 PRESSAVG: 49053500 -59.7336 32.398 -39.2189 32.398 43.7972 -11.6747 -39.2189 -11.6747 26.4396 GPRESSAVG: 49053500 -60.31 32.7829 -40.4194 30.4551 42.8223 -11.0312 -39.1187 -12.9034 25.5968 TIMING: 49053500 CPU: 96113.1, 0.00922758/step Wall: 96113.1, 0.00922758/step, 2.42608 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49053500 1925.0693 10412.3249 6884.9011 90.8447 -81672.8957 706.6331 0.0000 0.0000 24327.4632 -37325.6593 309.1566 -61653.1225 -37164.0657 309.9008 -48.2342 -23.8785 350282.7894 3.5011 2.7030 LDB: ============= START OF LOAD BALANCING ============== 96117.4 LDB: ============== END OF LOAD BALANCING =============== 96117.4 LDB: =============== DONE WITH MIGRATION ================ 96117.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96117.7 LDB: Largest compute 3084 load 0.048812 is 14.8% of average load 0.329352 LDB: Average compute 0.011247 is 3.4% of average load 0.329352 LDB: TIME 96117.8 LOAD: AVG 0.329352 MAX 0.352447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96117.8 LOAD: AVG 0.329352 MAX 0.352447 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96117.8 LOAD: AVG 0.329352 MAX 0.347213 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96117.8 LDB: =============== DONE WITH MIGRATION ================ 96117.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49054000 -301.394 138.773 -94.9619 138.773 -77.9561 -39.6919 -94.9619 -39.6919 -198.824 GPRESSURE: 49054000 -190.552 126.748 -17.1945 175.727 -97.0421 -76.0845 -43.1954 50.6473 -254.291 PRESSAVG: 49054000 -78.6618 45.0842 -29.1844 45.0842 88.4908 -5.3978 -29.1844 -5.3978 -5.46965 GPRESSAVG: 49054000 -77.8286 44.7432 -29.8445 46.6575 89.324 -5.25774 -30.9925 -3.55407 -4.21015 TIMING: 49054000 CPU: 96117.7, 0.00925181/step Wall: 96117.7, 0.00925181/step, 2.43117 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49054000 1958.3680 10443.4756 6827.6720 77.7233 -81251.5938 585.4968 0.0000 0.0000 24446.9995 -36911.8586 310.6757 -61358.8581 -36739.7122 310.2158 -192.7248 -180.6286 351891.6468 1.4531 2.4284 PRESSURE: 49054500 345.908 -285.173 -220.062 -285.173 93.5805 210.503 -220.062 210.503 12.8131 GPRESSURE: 49054500 159.618 -259.565 -277.524 -235.882 262.305 359.182 -138.46 251.914 100.964 PRESSAVG: 49054500 -8.73212 40.6505 -7.03019 40.6505 23.016 10.4402 -7.03019 10.4402 -16.4584 GPRESSAVG: 49054500 -8.53205 40.272 -6.41483 41.0658 22.4821 13.5042 -7.70767 9.73023 -16.1394 TIMING: 49054500 CPU: 96122.3, 0.00921525/step Wall: 96122.3, 0.00921525/step, 2.42028 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49054500 1859.9205 10355.4485 6929.4951 87.5331 -81306.1483 574.7660 0.0000 0.0000 24471.4338 -37027.5511 310.9862 -61498.9850 -36842.1466 310.3393 150.7673 174.2957 351963.9104 -0.7248 -0.7298 WRITING COORDINATES TO DCD FILE AT STEP 49055000 WRITING COORDINATES TO RESTART FILE AT STEP 49055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49055000 -91.4782 172.571 152.456 172.571 609.318 215.634 152.456 215.634 454.392 GPRESSURE: 49055000 -87.2831 295.687 143.169 264.241 719.576 251.769 120.301 11.6705 419.274 PRESSAVG: 49055000 12.4144 66.8275 45.281 66.8275 -0.286118 16.3716 45.281 16.3716 10.5489 GPRESSAVG: 49055000 12.4574 66.6106 45.0279 67.0593 1.08305 15.3583 42.9379 17.2956 10.3276 TIMING: 49055000 CPU: 96126.9, 0.00921863/step Wall: 96126.9, 0.00921863/step, 2.41989 hours remaining, 3950.980469 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: 49055000 1895.5437 10548.6036 6894.6423 88.4349 -81555.5330 698.8045 0.0000 0.0000 24483.8195 -36945.6846 311.1436 -61429.5040 -36760.8475 310.1871 324.0773 350.5224 350505.4558 7.5590 7.9560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49055000 LDB: ============= START OF LOAD BALANCING ============== 96132.2 LDB: ============== END OF LOAD BALANCING =============== 96132.2 LDB: =============== DONE WITH MIGRATION ================ 96132.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96132.5 LDB: Largest compute 3083 load 0.045483 is 13.8% of average load 0.329303 LDB: Average compute 0.011233 is 3.4% of average load 0.329303 LDB: TIME 96132.5 LOAD: AVG 0.329303 MAX 0.361932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96132.5 LOAD: AVG 0.329303 MAX 0.361932 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96132.5 LOAD: AVG 0.329303 MAX 0.346064 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96132.5 LDB: =============== DONE WITH MIGRATION ================ 96132.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49055500 325.472 -40.3412 64.556 -40.3412 95.1324 8.02197 64.556 8.02197 496.214 GPRESSURE: 49055500 294.007 -18.495 59.6542 130.366 168.611 -12.8452 -140.841 -5.35882 459.721 PRESSAVG: 49055500 -46.1563 36.7474 7.13705 36.7474 21.8364 -17.3278 7.13705 -17.3278 11.8983 GPRESSAVG: 49055500 -46.189 35.4258 6.48152 34.6537 21.6195 -18.1292 9.29488 -17.5052 13.2699 TIMING: 49055500 CPU: 96131.6, 0.00931746/step Wall: 96131.6, 0.00931746/step, 2.44454 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49055500 1934.5221 10309.9962 6929.7910 103.7855 -81672.8248 729.0221 0.0000 0.0000 24340.3485 -37325.3593 309.3203 -61665.7078 -37138.7562 309.9936 305.6061 307.4464 349677.0227 -4.1405 -3.7665 PRESSURE: 49056000 690.435 65.7619 -86.4277 65.7619 166.119 -214.977 -86.4277 -214.977 327.569 GPRESSURE: 49056000 507.896 46.9195 -225.585 2.73127 341.915 -277.281 -280.302 -216.302 317.407 PRESSAVG: 49056000 33.9 -18.1147 9.54144 -18.1147 -8.78945 51.2976 9.54144 51.2976 17.078 GPRESSAVG: 49056000 33.1778 -17.0486 8.03139 -19.4343 -7.57247 52.4806 9.4115 50.3543 16.2741 TIMING: 49056000 CPU: 96136.2, 0.00928209/step Wall: 96136.2, 0.00928209/step, 2.43397 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49056000 1876.2034 10366.2831 6861.6450 81.8111 -81793.5335 800.1692 0.0000 0.0000 24375.7052 -37431.7164 309.7696 -61807.4216 -37254.6344 308.8459 394.7078 389.0726 349604.5989 14.0628 13.9598 PRESSURE: 49056500 276.934 39.4835 52.5107 39.4835 -392.192 165.038 52.5107 165.038 815.057 GPRESSURE: 49056500 264.403 -83.5319 -23.2258 -99.5927 -237.622 241.353 11.939 192.451 679.936 PRESSAVG: 49056500 70.7939 5.73588 -6.60783 5.73588 -72.0399 -31.486 -6.60783 -31.486 6.3439 GPRESSAVG: 49056500 71.0219 6.41324 -7.19707 6.2499 -72.2892 -29.1184 -7.16238 -33.0162 7.73941 TIMING: 49056500 CPU: 96140.8, 0.0092141/step Wall: 96140.8, 0.0092141/step, 2.41486 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49056500 1883.2175 10337.2056 6858.3415 78.0192 -81394.0126 831.1494 0.0000 0.0000 24188.1269 -37217.9524 307.3859 -61406.0793 -37046.9216 308.9624 233.2664 235.5725 351211.2821 1.6993 2.1574 LDB: ============= START OF LOAD BALANCING ============== 96147 LDB: ============== END OF LOAD BALANCING =============== 96147 LDB: =============== DONE WITH MIGRATION ================ 96147 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96147.3 LDB: Largest compute 3084 load 0.044398 is 13.5% of average load 0.328040 LDB: Average compute 0.011199 is 3.4% of average load 0.328040 LDB: TIME 96147.3 LOAD: AVG 0.32804 MAX 0.355125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96147.3 LOAD: AVG 0.32804 MAX 0.355125 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96147.3 LOAD: AVG 0.32804 MAX 0.345788 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96147.3 LDB: =============== DONE WITH MIGRATION ================ 96147.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49057000 47.0066 111.925 152.989 111.925 -52.7065 227.272 152.989 227.272 873.154 GPRESSURE: 49057000 113.559 226.073 188.775 40.74 -2.34515 444.458 175.45 -12.0336 860.373 PRESSAVG: 49057000 21.0046 -37.6946 -33.4239 -37.6946 -48.3212 3.63674 -33.4239 3.63674 -14.0818 GPRESSAVG: 49057000 20.8022 -36.3944 -34.3126 -37.8426 -47.9054 2.85596 -32.7941 2.14538 -13.5984 TIMING: 49057000 CPU: 96145.4, 0.00923018/step Wall: 96145.4, 0.00923018/step, 2.41779 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49057000 1934.6234 10518.8049 6871.2018 83.8321 -81590.2089 833.8212 0.0000 0.0000 24583.1682 -36764.7572 312.4061 -61347.9254 -36590.6032 309.8096 289.1515 323.8622 351502.5856 -13.7995 -13.5672 PRESSURE: 49057500 -361 -11.1988 371.681 -11.1988 -464.258 -221.876 371.681 -221.876 -20.4881 GPRESSURE: 49057500 -272.904 48.9657 222.574 68.5944 -438.104 -314.802 154.455 -115.269 -48.0299 PRESSAVG: 49057500 -53.826 19.2876 -5.68162 19.2876 -25.0733 30.2135 -5.68162 30.2135 -1.36047 GPRESSAVG: 49057500 -52.7325 19.3599 -5.75019 18.0492 -25.1077 28.36 -8.63029 31.1313 -1.43892 TIMING: 49057500 CPU: 96150.1, 0.00928827/step Wall: 96150.1, 0.00928827/step, 2.43172 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49057500 1895.9597 10523.4878 6880.3563 94.4173 -81030.3212 451.3448 0.0000 0.0000 24571.5520 -36613.2033 312.2585 -61184.7553 -36440.9221 311.1355 -281.9153 -253.0125 351602.1477 -26.7533 -26.4264 PRESSURE: 49058000 183.189 -162.867 97.3942 -162.867 -507.546 210.108 97.3942 210.108 -1.04027 GPRESSURE: 49058000 -12.6388 -222.939 55.3049 -287.803 -398.917 161.734 93.4958 35.5375 84.8642 PRESSAVG: 49058000 -23.2287 50.9175 -2.09695 50.9175 -12.36 2.35109 -2.09695 2.35109 -18.3998 GPRESSAVG: 49058000 -24.3063 49.1892 -3.22884 52.8938 -10.7587 1.86231 2.35726 2.53083 -18.0329 TIMING: 49058000 CPU: 96154.7, 0.00922896/step Wall: 96154.7, 0.00922896/step, 2.41491 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49058000 1948.5527 10544.4632 6890.1342 93.5073 -81079.1097 507.8239 0.0000 0.0000 24597.8954 -36496.7328 312.5933 -61094.6283 -36318.4631 312.6815 -108.4656 -108.8973 352452.2541 -17.9961 -17.6993 PRESSURE: 49058500 276.77 -373.72 43.8869 -373.72 595.193 150.839 43.8869 150.839 191.74 GPRESSURE: 49058500 370.606 -341.871 64.8813 -469.849 594.789 206.313 118.361 224.318 149.721 PRESSAVG: 49058500 5.87262 33.6109 25.5329 33.6109 -3.08905 -6.1125 25.5329 -6.1125 -8.69952 GPRESSAVG: 49058500 7.64512 34.0993 25.9691 34.4273 -2.48738 -7.96182 25.0482 -5.25141 -8.36552 TIMING: 49058500 CPU: 96159.3, 0.00922772/step Wall: 96159.3, 0.00922772/step, 2.4133 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49058500 1923.5411 10630.8629 6948.4226 94.6848 -81609.2515 908.1134 0.0000 0.0000 24564.0228 -36539.6038 312.1628 -61103.6267 -36356.0581 312.6510 354.5678 371.7052 351153.1337 -1.9720 -1.0693 LDB: ============= START OF LOAD BALANCING ============== 96161.8 LDB: ============== END OF LOAD BALANCING =============== 96161.8 LDB: =============== DONE WITH MIGRATION ================ 96161.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96162.2 LDB: Largest compute 3083 load 0.042432 is 12.9% of average load 0.329035 LDB: Average compute 0.011199 is 3.4% of average load 0.329035 LDB: TIME 96162.2 LOAD: AVG 0.329035 MAX 0.35284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96162.2 LOAD: AVG 0.329035 MAX 0.35284 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96162.2 LOAD: AVG 0.329035 MAX 0.34586 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96162.2 LDB: =============== DONE WITH MIGRATION ================ 96162.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49059000 -225.905 241.773 -139.559 241.773 -453.613 -278.642 -139.559 -278.642 -141.693 GPRESSURE: 49059000 -211.228 416.873 -164.922 197.013 -379.894 -343.328 -100.317 -221.816 -203.573 PRESSAVG: 49059000 -37.3581 18.4785 28.548 18.4785 22.249 14.9271 28.548 14.9271 5.3504 GPRESSAVG: 49059000 -37.1566 19.353 27.1409 20.3395 21.3095 14.3901 29.8547 13.876 6.36775 TIMING: 49059000 CPU: 96163.9, 0.00920816/step Wall: 96163.9, 0.00920816/step, 2.40691 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49059000 1915.6215 10585.5228 6905.4927 96.0412 -81229.9808 486.8985 0.0000 0.0000 24460.2458 -36780.1582 310.8440 -61240.4040 -36611.3557 311.2679 -273.7371 -264.8982 351644.2193 -3.2529 -3.1598 PRESSURE: 49059500 -184.701 151.455 -157.34 151.455 -67.215 54.3429 -157.34 54.3429 522.337 GPRESSURE: 49059500 -91.6381 110.264 -121.249 -47.8733 -83.4445 74.3406 -337.195 -18.2231 546.062 PRESSAVG: 49059500 -20.5809 89.88 -91.0738 89.88 -19.85 20.4415 -91.0738 20.4415 -14.0699 GPRESSAVG: 49059500 -21.1627 88.2279 -90.3918 86.1303 -19.9527 22.503 -91.2509 21.6919 -15.6348 TIMING: 49059500 CPU: 96168.5, 0.00920265/step Wall: 96168.5, 0.00920265/step, 2.40419 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49059500 1900.4198 10380.2099 6889.7440 90.1309 -81371.8976 687.4558 0.0000 0.0000 24460.4321 -36963.5049 310.8464 -61423.9371 -36786.5856 311.0340 90.1403 123.6597 349623.6127 -18.1669 -18.9167 PRESSURE: 49060000 75.1657 170.621 18.6993 170.621 -120.611 -337.099 18.6993 -337.099 -409.353 GPRESSURE: 49060000 -113.551 236.728 -32.4229 130.785 61.7903 -210.382 96.6792 -383.743 -417.453 PRESSAVG: 49060000 3.60482 48.369 -9.15009 48.369 58.4369 -4.61048 -9.15009 -4.61048 4.20228 GPRESSAVG: 49060000 3.12639 46.3768 -9.27245 48.7275 59.8292 -5.7726 -11.1643 -5.51338 4.02543 TIMING: 49060000 CPU: 96173.1, 0.00919943/step Wall: 96173.1, 0.00919943/step, 2.40207 hours remaining, 3950.980469 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: 49060000 1976.5901 10519.8107 6828.6557 88.5402 -81325.9374 470.9043 0.0000 0.0000 24591.8206 -36849.6158 312.5161 -61441.4364 -36670.6211 311.2790 -151.5995 -156.4045 350278.0694 22.0813 22.3270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49060000 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 LDB: ============= START OF LOAD BALANCING ============== 96176.5 LDB: ============== END OF LOAD BALANCING =============== 96176.5 LDB: =============== DONE WITH MIGRATION ================ 96176.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96176.9 LDB: Largest compute 3083 load 0.041671 is 12.7% of average load 0.328591 LDB: Average compute 0.011210 is 3.4% of average load 0.328591 LDB: TIME 96176.9 LOAD: AVG 0.328591 MAX 0.355611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96176.9 LOAD: AVG 0.328591 MAX 0.355611 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96176.9 LOAD: AVG 0.328591 MAX 0.346363 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96176.9 LDB: =============== DONE WITH MIGRATION ================ 96176.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49060500 -44.0078 242.597 -96.6376 242.597 -168.935 1.05946 -96.6376 1.05946 9.83426 GPRESSURE: 49060500 -125.145 192.999 -175.457 199.552 -72.5031 -55.0274 225.705 106.867 41.7379 PRESSAVG: 49060500 -79.136 32.8198 58.2128 32.8198 110.268 -6.96375 58.2128 -6.96375 -3.00392 GPRESSAVG: 49060500 -78.8273 32.5545 58.8644 33.4812 108.396 -5.64085 59.3957 -7.13725 -3.31549 TIMING: 49060500 CPU: 96177.8, 0.00928098/step Wall: 96177.8, 0.00928098/step, 2.42208 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49060500 1884.2288 10593.9493 6898.8552 88.6017 -81360.8853 660.7041 0.0000 0.0000 24394.7879 -36839.7583 310.0121 -61234.5462 -36663.2132 310.1760 -67.7030 -51.9701 351694.8113 9.3760 8.7510 PRESSURE: 49061000 33.613 41.3138 159.415 41.3138 8.94018 189.836 159.415 189.836 459.016 GPRESSURE: 49061000 34.254 101.917 74.8894 -65.4329 22.8533 257.237 179.483 126.491 505.508 PRESSAVG: 49061000 -18.8524 138.45 -18.5235 138.45 41.5492 90.4939 -18.5235 90.4939 -14.8776 GPRESSAVG: 49061000 -17.1386 140.925 -18.8888 136.379 41.9928 89.133 -15.7939 92.0389 -12.7951 TIMING: 49061000 CPU: 96182.4, 0.00925523/step Wall: 96182.4, 0.00925523/step, 2.41407 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49061000 1882.4582 10473.3214 6883.0820 94.2863 -81423.5266 753.9368 0.0000 0.0000 24478.9786 -36857.4634 311.0820 -61336.4420 -36672.5107 310.3769 167.1896 187.5384 351302.0075 2.6064 4.0197 PRESSURE: 49061500 -178.901 178.34 150.519 178.34 -139.972 115.165 150.519 115.165 -10.5958 GPRESSURE: 49061500 -140.174 118.185 38.6044 153.53 -142.138 2.57216 243.651 131.072 -37.1048 PRESSAVG: 49061500 36.4825 55.8568 54.3216 55.8568 -0.105279 -4.42102 54.3216 -4.42102 24.8467 GPRESSAVG: 49061500 37.8776 55.7759 54.1393 54.1501 -0.0053289 -4.51139 52.522 -5.21066 23.3646 TIMING: 49061500 CPU: 96187, 0.00929867/step Wall: 96187, 0.00929867/step, 2.42411 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49061500 1949.5449 10584.7668 6905.3817 91.9760 -81213.4829 454.3693 0.0000 0.0000 24316.8047 -36910.6394 309.0211 -61227.4441 -36732.5528 311.1657 -109.8231 -106.4723 350111.2821 20.4080 20.4123 LDB: ============= START OF LOAD BALANCING ============== 96191.4 LDB: ============== END OF LOAD BALANCING =============== 96191.4 LDB: =============== DONE WITH MIGRATION ================ 96191.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96191.7 LDB: Largest compute 454 load 0.045761 is 13.9% of average load 0.329096 LDB: Average compute 0.011198 is 3.4% of average load 0.329096 LDB: TIME 96191.7 LOAD: AVG 0.329096 MAX 0.355022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96191.7 LOAD: AVG 0.329096 MAX 0.355022 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96191.7 LOAD: AVG 0.329096 MAX 0.346507 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96191.7 LDB: =============== DONE WITH MIGRATION ================ 96191.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49062000 -298.389 201.105 -57.2314 201.105 78.0965 41.3277 -57.2314 41.3277 -427.687 GPRESSURE: 49062000 -272.714 162.812 1.73314 230.484 181.838 25.6667 -209.117 97.1816 -475.557 PRESSAVG: 49062000 -7.88682 39.3475 35.3329 39.3475 -16.2997 14.9725 35.3329 14.9725 24.6271 GPRESSAVG: 49062000 -9.87904 39.3142 32.9778 42.4422 -15.8942 15.4875 34.5466 18.8344 24.6472 TIMING: 49062000 CPU: 96191.7, 0.00926538/step Wall: 96191.7, 0.00926538/step, 2.41415 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49062000 1902.8001 10464.8863 6858.4982 91.6382 -81529.8946 884.9798 0.0000 0.0000 24457.6704 -36869.4215 310.8113 -61327.0918 -36694.2288 311.0322 -215.9934 -188.8111 351405.7626 0.1469 -0.3753 PRESSURE: 49062500 -48.2152 304.842 -76.0485 304.842 221.909 20.6195 -76.0485 20.6195 -440.871 GPRESSURE: 49062500 -26.439 72.0627 -65.948 220.46 92.2949 -6.23743 -116.586 89.124 -290.271 PRESSAVG: 49062500 -20.0646 46.238 -3.47 46.238 53.2338 -47.626 -3.47 -47.626 -20.9827 GPRESSAVG: 49062500 -19.2475 46.9364 -4.50888 44.6667 51.9378 -45.2653 -3.59996 -50.2501 -20.4751 TIMING: 49062500 CPU: 96196.3, 0.00920029/step Wall: 96196.3, 0.00920029/step, 2.39591 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49062500 1971.2485 10587.6890 6902.9824 91.7882 -81571.9586 602.6239 0.0000 0.0000 24334.4043 -37081.2223 309.2448 -61415.6266 -36902.9337 310.3588 -89.0593 -74.8050 349791.1680 4.0621 4.0717 PRESSURE: 49063000 -5.16698 -187.307 -277.665 -187.307 336.765 2.52301 -277.665 2.52301 -100.713 GPRESSURE: 49063000 -55.1281 -363.239 -318.179 -50.8644 429.518 19.7955 -162.312 29.446 -50.6568 PRESSAVG: 49063000 18.0721 -49.5277 -1.58664 -49.5277 21.8442 -35.1724 -1.58664 -35.1724 -1.19328 GPRESSAVG: 49063000 17.0645 -50.8231 -0.459791 -48.7857 21.422 -36.6848 -0.591684 -33.5525 -0.813354 TIMING: 49063000 CPU: 96200.9, 0.00922687/step Wall: 96200.9, 0.00922687/step, 2.40155 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49063000 1932.1347 10469.9655 6841.4622 85.9263 -81505.2187 678.7111 0.0000 0.0000 24455.7277 -37041.2913 310.7866 -61497.0190 -36868.4370 310.1255 76.9616 107.9110 349679.9079 12.9077 12.5577 LDB: ============= START OF LOAD BALANCING ============== 96206.1 LDB: ============== END OF LOAD BALANCING =============== 96206.1 LDB: =============== DONE WITH MIGRATION ================ 96206.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96206.5 LDB: Largest compute 3083 load 0.043619 is 13.2% of average load 0.329877 LDB: Average compute 0.011225 is 3.4% of average load 0.329877 LDB: TIME 96206.5 LOAD: AVG 0.329877 MAX 0.351233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96206.5 LOAD: AVG 0.329877 MAX 0.351233 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96206.5 LOAD: AVG 0.329877 MAX 0.34757 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96206.5 LDB: =============== DONE WITH MIGRATION ================ 96206.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49063500 218.911 194.36 183.769 194.36 -178.569 365.676 183.769 365.676 -274.26 GPRESSURE: 49063500 135.488 11.9344 241.396 257.024 -104.576 430.139 78.8655 561.583 -127.581 PRESSAVG: 49063500 56.1924 5.35367 2.27064 5.35367 -8.00919 24.7286 2.27064 24.7286 20.9345 GPRESSAVG: 49063500 56.9343 4.4334 2.01208 6.30958 -6.73528 24.9993 0.215352 25.9454 21.142 TIMING: 49063500 CPU: 96205.5, 0.00929471/step Wall: 96205.5, 0.00929471/step, 2.41792 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49063500 1920.3630 10505.7850 6944.1037 81.9033 -81346.4832 498.8754 0.0000 0.0000 24412.7152 -36982.7378 310.2400 -61395.4530 -36803.1320 310.9133 -77.9728 -32.2228 349779.0948 23.0393 23.7803 PRESSURE: 49064000 159.549 156.988 -168.415 156.988 -240.314 130.89 -168.415 130.89 740.063 GPRESSURE: 49064000 245.726 143.938 -83.4399 231.476 -282.405 164.358 -183.488 48.5309 733.931 PRESSAVG: 49064000 -16.8693 -23.7542 14.755 -23.7542 10.2221 24.7276 14.755 24.7276 9.56157 GPRESSAVG: 49064000 -17.0613 -24.4379 14.5466 -22.9026 8.81489 24.3671 15.9044 25.394 9.40875 TIMING: 49064000 CPU: 96210.2, 0.00925458/step Wall: 96210.2, 0.00925458/step, 2.40619 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49064000 1923.0705 10390.6723 6892.2322 98.8071 -81581.9628 718.2535 0.0000 0.0000 24580.5357 -36978.3914 312.3726 -61558.9271 -36795.6891 310.2685 219.7660 232.4173 351240.1545 0.9715 0.3874 PRESSURE: 49064500 -454.767 104.38 -163.688 104.38 -111.056 75.795 -163.688 75.795 273.43 GPRESSURE: 49064500 -415.76 212.992 -265.59 62.4966 -9.94122 24.3565 -33.9209 71.8922 160.22 PRESSAVG: 49064500 13.1667 28.0425 -10.1731 28.0425 -4.78934 11.7235 -10.1731 11.7235 10.3051 GPRESSAVG: 49064500 11.1275 27.4595 -11.7363 27.9369 -5.34206 9.51242 -11.7029 12.7455 10.54 TIMING: 49064500 CPU: 96214.8, 0.00924491/step Wall: 96214.8, 0.00924491/step, 2.40239 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49064500 1956.7228 10578.8985 6874.3197 95.4523 -81282.0416 606.3729 0.0000 0.0000 24472.5109 -36697.7645 310.9999 -61170.2754 -36527.2965 311.2618 -97.4647 -88.4937 351086.2966 6.2275 5.4418 LDB: ============= START OF LOAD BALANCING ============== 96221 LDB: ============== END OF LOAD BALANCING =============== 96221 LDB: =============== DONE WITH MIGRATION ================ 96221 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96221.3 LDB: Largest compute 454 load 0.046432 is 14.1% of average load 0.329329 LDB: Average compute 0.011245 is 3.4% of average load 0.329329 LDB: TIME 96221.4 LOAD: AVG 0.329329 MAX 0.355371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96221.4 LOAD: AVG 0.329329 MAX 0.355371 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96221.4 LOAD: AVG 0.329329 MAX 0.347033 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96221.4 LDB: =============== DONE WITH MIGRATION ================ 96221.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49065000 406.108 166.594 -153.116 166.594 168.39 88.5614 -153.116 88.5614 -247.673 GPRESSURE: 49065000 383.435 229.797 -156.553 -19.7647 281.173 9.33355 -109.569 234.323 -242.996 PRESSAVG: 49065000 -31.7655 6.00552 -29.8229 6.00552 17.0015 9.61067 -29.8229 9.61067 -16.6356 GPRESSAVG: 49065000 -32.7916 5.84549 -28.7926 5.97845 15.9691 10.7532 -31.1256 8.84453 -16.8958 TIMING: 49065000 CPU: 96219.5, 0.00935556/step Wall: 96219.5, 0.00935556/step, 2.42985 hours remaining, 3950.980469 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: 49065000 1907.9164 10395.7135 6935.7150 99.2736 -81473.4418 800.7736 0.0000 0.0000 24388.9417 -36945.1080 309.9378 -61334.0496 -36766.1885 311.2373 108.9416 140.5370 349928.6069 -10.4666 -11.2394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49065000 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: 49065500 62.85 88.6152 -320.898 88.6152 -57.4642 -164.933 -320.898 -164.933 -353.993 GPRESSURE: 49065500 -92.1617 147.434 -234.892 75.5057 105.465 -327.694 -251.782 -206.542 -318.594 PRESSAVG: 49065500 -60.8011 22.1765 8.80146 22.1765 16.7384 -13.7337 8.80146 -13.7337 -12.7664 GPRESSAVG: 49065500 -61.7962 22.3455 7.65268 21.1206 17.773 -13.6783 8.95119 -14.3027 -13.6413 TIMING: 49065500 CPU: 96224.1, 0.00934558/step Wall: 96224.1, 0.00934558/step, 2.42596 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49065500 1869.9998 10558.7676 6878.9931 86.5632 -81338.1524 532.7810 0.0000 0.0000 24226.0979 -37184.9499 307.8684 -61411.0478 -37013.8355 309.3853 -116.2022 -101.7638 350583.4434 -18.9431 -19.2215 PRESSURE: 49066000 154.55 -17.3432 151.619 -17.3432 -489.766 -63.6375 151.619 -63.6375 113.43 GPRESSURE: 49066000 259.662 46.8793 249.553 -45.7187 -496.389 127.064 4.93982 -199.704 68.1262 PRESSAVG: 49066000 26.1453 -27.9274 -46.524 -27.9274 38.1751 -33.1918 -46.524 -33.1918 -2.7704 GPRESSAVG: 49066000 25.4023 -28.0774 -45.7138 -26.7222 38.875 -33.5218 -49.2404 -30.1706 -3.85297 TIMING: 49066000 CPU: 96228.8, 0.00926105/step Wall: 96228.8, 0.00926105/step, 2.40273 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49066000 1960.8417 10363.6473 6929.5548 85.8153 -81395.8637 709.4073 0.0000 0.0000 24331.7554 -37014.8419 309.2111 -61346.5973 -36844.2884 310.0750 -73.9289 -56.2003 350535.1843 20.5166 20.1414 PRESSURE: 49066500 97.3816 364.572 -120.185 364.572 35.2711 183.407 -120.185 183.407 290.271 GPRESSURE: 49066500 102.446 280.433 -64.654 450.536 193.834 170.178 -169.972 -65.3856 207.57 PRESSAVG: 49066500 57.7792 -29.0331 -35.4999 -29.0331 -69.3158 -4.24115 -35.4999 -4.24115 -8.30236 GPRESSAVG: 49066500 58.1024 -28.8705 -36.6885 -28.534 -69.7359 -3.51017 -33.6308 -5.14692 -6.53418 TIMING: 49066500 CPU: 96233.4, 0.00925985/step Wall: 96233.4, 0.00925985/step, 2.40113 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49066500 1861.2266 10484.0381 6796.4341 92.6159 -81482.7649 723.3826 0.0000 0.0000 24459.7871 -37065.2805 310.8382 -61525.0676 -36890.7648 310.4177 140.9745 167.9498 350378.7475 -6.6130 -6.0559 LDB: ============= START OF LOAD BALANCING ============== 96235.9 LDB: ============== END OF LOAD BALANCING =============== 96235.9 LDB: =============== DONE WITH MIGRATION ================ 96235.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96236.2 LDB: Largest compute 3083 load 0.045771 is 13.9% of average load 0.328574 LDB: Average compute 0.011207 is 3.4% of average load 0.328574 LDB: TIME 96236.2 LOAD: AVG 0.328574 MAX 0.354076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96236.2 LOAD: AVG 0.328574 MAX 0.354076 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96236.2 LOAD: AVG 0.328574 MAX 0.345878 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96236.2 LDB: =============== DONE WITH MIGRATION ================ 96236.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49067000 -276.536 400.882 105.54 400.882 899.4 93.9694 105.54 93.9694 524.097 GPRESSURE: 49067000 -184.643 508.413 148.314 334.522 861.312 -109.545 76.5196 108.11 520.456 PRESSAVG: 49067000 -24.5326 -38.2386 -16.5452 -38.2386 -17.1443 -14.2324 -16.5452 -14.2324 -18.1289 GPRESSAVG: 49067000 -23.316 -38.027 -16.2782 -38.6007 -16.9118 -12.6333 -17.526 -15.6274 -17.9374 TIMING: 49067000 CPU: 96238, 0.0092764/step Wall: 96238, 0.0092764/step, 2.40413 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49067000 1881.3659 10547.1345 6849.3824 91.0224 -81649.8927 880.0432 0.0000 0.0000 24282.2076 -37118.7366 308.5815 -61400.9442 -36947.5240 310.2918 382.3203 399.0414 350722.5508 -19.9353 -19.3884 PRESSURE: 49067500 -9.31256 -188.276 410.937 -188.276 -214.75 108.283 410.937 108.283 703.288 GPRESSURE: 49067500 73.034 -229.268 292.584 -68.4117 -170.865 225.453 297.09 144.941 635.416 PRESSAVG: 49067500 27.1332 7.08431 -24.6382 7.08431 -60.834 20.6107 -24.6382 20.6107 21.4937 GPRESSAVG: 49067500 29.8387 6.5368 -25.398 7.07116 -60.1857 20.0034 -22.8787 19.3127 20.5631 TIMING: 49067500 CPU: 96242.7, 0.00927095/step Wall: 96242.7, 0.00927095/step, 2.40143 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49067500 1894.4535 10443.5155 6868.8888 85.9297 -81572.6317 716.6922 0.0000 0.0000 24379.3072 -37183.8450 309.8154 -61563.1521 -37004.1987 309.8443 159.7418 179.1950 350771.7970 -4.0690 -3.2613 PRESSURE: 49068000 28.2317 -247.679 -424.752 -247.679 -82.4138 -231.977 -424.752 -231.977 734.595 GPRESSURE: 49068000 51.5066 -137.489 -459.659 -195.368 -22.1382 -305.709 -75.177 -446.713 739.84 PRESSAVG: 49068000 48.7078 -11.4637 -54.7133 -11.4637 -23.0712 -39.8022 -54.7133 -39.8022 -31.6501 GPRESSAVG: 49068000 49.7708 -10.2529 -53.8879 -11.64 -22.5861 -38.588 -55.2944 -37.9382 -30.9918 TIMING: 49068000 CPU: 96247.3, 0.00924249/step Wall: 96247.3, 0.00924249/step, 2.39278 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49068000 1868.8862 10467.5982 6841.3560 84.3909 -81550.3950 812.8757 0.0000 0.0000 24491.0578 -36984.2304 311.2355 -61475.2881 -36802.4288 310.6706 226.8045 256.4029 350293.4390 -2.0045 -1.2690 LDB: ============= START OF LOAD BALANCING ============== 96250.7 LDB: ============== END OF LOAD BALANCING =============== 96250.7 LDB: =============== DONE WITH MIGRATION ================ 96250.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96251.1 LDB: Largest compute 1084 load 0.042283 is 12.9% of average load 0.329011 LDB: Average compute 0.011238 is 3.4% of average load 0.329011 LDB: TIME 96251.1 LOAD: AVG 0.329011 MAX 0.359504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96251.1 LOAD: AVG 0.329011 MAX 0.359504 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96251.1 LOAD: AVG 0.329011 MAX 0.346317 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96251.1 LDB: =============== DONE WITH MIGRATION ================ 96251.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49068500 -24.7251 -25.2427 -56.0578 -25.2427 455.985 134.588 -56.0578 134.588 -161.783 GPRESSURE: 49068500 246.885 -88.5733 -86.0879 168.489 243.813 189.862 -246.523 178.717 -195.758 PRESSAVG: 49068500 -80.7262 23.3237 -1.66993 23.3237 20.9373 39.4597 -1.66993 39.4597 18.0767 GPRESSAVG: 49068500 -80.2023 23.5654 -2.58756 24.6484 18.6456 38.6523 -1.57546 37.3808 18.8207 TIMING: 49068500 CPU: 96252, 0.00932157/step Wall: 96252, 0.00932157/step, 2.41196 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49068500 1930.1409 10494.1590 6875.9966 88.5478 -81629.7142 781.2176 0.0000 0.0000 24466.3365 -36993.3158 310.9214 -61459.6523 -36814.1618 310.9530 89.8258 98.3132 350314.0265 -13.9041 -14.2453 PRESSURE: 49069000 -272.079 69.6341 -450.948 69.6341 540.848 88.5085 -450.948 88.5085 -543.303 GPRESSURE: 49069000 -264.283 -6.59503 -293.344 143.541 451.05 42.0139 -342.622 -113.36 -471.967 PRESSAVG: 49069000 -28.1957 29.106 -73.35 29.106 53.7268 6.6098 -73.35 6.6098 24.1104 GPRESSAVG: 49069000 -27.402 28.7158 -73.6584 29.3593 52.7592 4.94353 -73.9838 7.05567 23.384 TIMING: 49069000 CPU: 96256.6, 0.00928778/step Wall: 96256.6, 0.00928778/step, 2.40192 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49069000 1903.9938 10475.0792 6851.8201 95.2160 -81583.9309 702.4859 0.0000 0.0000 24542.8193 -37012.5164 311.8933 -61555.3358 -36822.8670 309.9510 -91.5114 -95.0667 350752.7009 16.5471 16.2471 PRESSURE: 49069500 259.591 114.098 -214.349 114.098 -77.3809 -168.632 -214.349 -168.632 343.823 GPRESSURE: 49069500 196.143 44.0502 -143.78 76.6386 2.69044 -26.5406 -158.397 -79.2504 399.794 PRESSAVG: 49069500 26.8003 -14.5423 -16.281 -14.5423 -62.7382 4.56033 -16.281 4.56033 -30.2993 GPRESSAVG: 49069500 25.3413 -13.1755 -17.1806 -14.7332 -62.2578 6.85527 -18.3455 2.91568 -30.0245 TIMING: 49069500 CPU: 96261.2, 0.0092619/step Wall: 96261.2, 0.0092619/step, 2.39394 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49069500 1886.0405 10545.9537 6803.4985 79.2066 -81359.7616 670.0724 0.0000 0.0000 24318.1547 -37056.8352 309.0383 -61374.9898 -36885.2858 310.0656 175.3443 199.5426 350456.2799 -22.0791 -22.3137 LDB: ============= START OF LOAD BALANCING ============== 96265.5 LDB: ============== END OF LOAD BALANCING =============== 96265.5 LDB: =============== DONE WITH MIGRATION ================ 96265.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96265.9 LDB: Largest compute 3084 load 0.041872 is 12.8% of average load 0.328340 LDB: Average compute 0.011232 is 3.4% of average load 0.328340 LDB: TIME 96265.9 LOAD: AVG 0.32834 MAX 0.360027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96265.9 LOAD: AVG 0.32834 MAX 0.360027 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96265.9 LOAD: AVG 0.32834 MAX 0.345664 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96265.9 LDB: =============== DONE WITH MIGRATION ================ 96265.9 Info: useSync: 1 useProxySync: 0 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 71.0969 -83.2116 380.15 -83.2116 -232.383 53.5801 380.15 53.5801 158.744 GPRESSURE: 49070000 44.5338 -103.683 376.077 -63.7981 -168.786 16.3803 305.517 -85.7112 143.163 PRESSAVG: 49070000 2.43396 -6.71888 -42.724 -6.71888 -50.429 14.6675 -42.724 14.6675 -10.9725 GPRESSAVG: 49070000 2.28724 -8.37116 -42.6344 -6.71233 -48.7606 15.4385 -41.2994 15.3574 -11.6921 TIMING: 49070000 CPU: 96265.9, 0.00934299/step Wall: 96265.9, 0.00934299/step, 2.41361 hours remaining, 3950.980469 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: 49070000 1895.1673 10376.7645 6917.6342 88.6467 -81516.4567 623.4379 0.0000 0.0000 24239.7285 -37375.0776 308.0416 -61614.8061 -37197.0893 309.1652 -0.8474 6.3035 350666.6428 -19.6558 -19.3885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49070000 PRESSURE: 49070500 9.94122 55.1288 343.228 55.1288 -454.352 30.8688 343.228 30.8688 435.857 GPRESSURE: 49070500 -32.1369 179.274 483.095 99.5792 -326.58 74.9838 403.569 55.6282 462.661 PRESSAVG: 49070500 -36.0925 -39.7651 -32.642 -39.7651 36.5272 -5.60967 -32.642 -5.60967 4.75719 GPRESSAVG: 49070500 -35.2336 -39.8488 -31.3272 -40.5715 34.9306 -6.73471 -34.1941 -5.65658 4.2246 TIMING: 49070500 CPU: 96270.5, 0.00924596/step Wall: 96270.5, 0.00924596/step, 2.38725 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49070500 1860.5041 10342.6724 6893.8138 88.8882 -81511.3216 556.1627 0.0000 0.0000 24357.5626 -37411.7177 309.5391 -61769.2803 -37230.7932 309.3618 -2.8512 34.6481 348949.0012 1.7306 1.3072 PRESSURE: 49071000 81.5746 488.99 -20.0486 488.99 -487.023 -40.1913 -20.0486 -40.1913 168.93 GPRESSURE: 49071000 58.4338 417.146 1.15588 311.406 -422.028 12.504 -62.5804 -76.9486 160.477 PRESSAVG: 49071000 6.63917 -24.4894 29.7568 -24.4894 -12.7358 22.712 29.7568 22.712 22.7798 GPRESSAVG: 49071000 6.93543 -24.1065 31.0678 -24.05 -13.7099 22.912 30.3325 23.5556 23.0351 TIMING: 49071000 CPU: 96275.2, 0.00928666/step Wall: 96275.2, 0.00928666/step, 2.39647 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49071000 1851.3845 10309.0272 6903.5008 105.2346 -81540.9904 570.5757 0.0000 0.0000 24372.8126 -37428.4552 309.7329 -61801.2677 -37255.5896 308.6714 -78.8395 -67.7059 350309.9531 5.5611 5.4202 LDB: ============= START OF LOAD BALANCING ============== 96280.4 LDB: ============== END OF LOAD BALANCING =============== 96280.4 LDB: =============== DONE WITH MIGRATION ================ 96280.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96280.8 LDB: Largest compute 454 load 0.043791 is 13.3% of average load 0.328308 LDB: Average compute 0.011214 is 3.4% of average load 0.328308 LDB: TIME 96280.8 LOAD: AVG 0.328308 MAX 0.353256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96280.8 LOAD: AVG 0.328308 MAX 0.353256 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96280.8 LOAD: AVG 0.328308 MAX 0.345688 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96280.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 96280.8 PRESSURE: 49071500 -176.088 -112.508 110.936 -112.508 -374.451 -219.072 110.936 -219.072 -262.374 GPRESSURE: 49071500 -291.618 -125.811 164.252 42.1416 -96.1767 -277.924 140.982 -113.967 -330.091 PRESSAVG: 49071500 -10.428 -55.317 -74.9318 -55.317 19.2679 14.9742 -74.9318 14.9742 -12.8732 GPRESSAVG: 49071500 -10.1979 -54.1626 -73.8058 -55.9299 20.1348 14.5162 -74.0688 14.2658 -14.1272 TIMING: 49071500 CPU: 96279.8, 0.00928137/step Wall: 96279.8, 0.00928136/step, 2.39382 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49071500 1888.1107 10282.9864 6873.1411 82.1294 -81471.4105 757.8955 0.0000 0.0000 24148.3118 -37438.8355 306.8799 -61587.1473 -37260.2840 307.1351 -270.9709 -239.2953 352413.5720 -1.3444 -1.3968 PRESSURE: 49072000 288.684 -42.4014 257.111 -42.4014 105.461 -90.4852 257.111 -90.4852 362.271 GPRESSURE: 49072000 334.809 -41.4028 147.358 -42.3423 95.0882 -130.781 111.443 -90.1606 402.019 PRESSAVG: 49072000 50.1632 -25.4085 -21.1892 -25.4085 -8.14236 0.177691 -21.1892 0.177691 20.709 GPRESSAVG: 49072000 49.1803 -25.3189 -22.912 -26.6174 -9.18926 1.50735 -21.2709 -1.94525 22.2141 TIMING: 49072000 CPU: 96284.4, 0.00923954/step Wall: 96284.4, 0.00923954/step, 2.38175 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49072000 1841.5793 10418.6361 6904.6588 99.0443 -81710.8537 860.3050 0.0000 0.0000 24461.7958 -37124.8345 310.8637 -61586.6303 -36946.6938 309.0751 252.1384 277.3054 350546.8515 20.9099 20.7351 PRESSURE: 49072500 2.28759 85.0576 62.2355 85.0576 56.7747 -51.6884 62.2355 -51.6884 894.375 GPRESSURE: 49072500 95.0343 81.5555 69.3745 88.8995 28.6093 0.803554 -31.3643 -36.5623 930.411 PRESSAVG: 49072500 27.2012 4.32111 -6.31618 4.32111 -35.4472 -4.71394 -6.31618 -4.71394 2.85721 GPRESSAVG: 49072500 26.6572 3.26652 -7.30485 5.82889 -34.3855 -6.46548 -4.22575 -4.13086 2.81139 TIMING: 49072500 CPU: 96289.1, 0.00932525/step Wall: 96289.1, 0.00932525/step, 2.40255 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49072500 1937.8116 10510.8546 6921.9995 91.3862 -81321.2562 680.4959 0.0000 0.0000 24284.0333 -36894.6751 308.6047 -61178.7084 -36720.7726 309.7759 317.8125 351.3514 349695.2126 -1.7963 -1.6390 LDB: ============= START OF LOAD BALANCING ============== 96295.2 LDB: ============== END OF LOAD BALANCING =============== 96295.2 LDB: =============== DONE WITH MIGRATION ================ 96295.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96295.6 LDB: Largest compute 454 load 0.042916 is 13.0% of average load 0.329882 LDB: Average compute 0.011252 is 3.4% of average load 0.329882 LDB: TIME 96295.6 LOAD: AVG 0.329882 MAX 0.354032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96295.6 LOAD: AVG 0.329882 MAX 0.354032 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96295.6 LOAD: AVG 0.329882 MAX 0.347583 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96295.6 LDB: =============== DONE WITH MIGRATION ================ 96295.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49073000 -734.286 327.132 -169.886 327.132 -82.3641 -34.7061 -169.886 -34.7061 -71.3886 GPRESSURE: 49073000 -594.421 239.755 -178.392 305.191 -120.509 -144.766 20.9495 -37.8667 -124.042 PRESSAVG: 49073000 28.7627 65.743 -8.36956 65.743 -18.9746 -1.77208 -8.36956 -1.77208 2.70599 GPRESSAVG: 49073000 27.5811 65.4316 -7.97533 65.875 -18.2827 0.212989 -10.3265 -5.18153 2.79922 TIMING: 49073000 CPU: 96293.7, 0.0092784/step Wall: 96293.7, 0.0092784/step, 2.38919 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49073000 1897.5045 10395.6101 6879.6256 87.3150 -81133.5278 525.2895 0.0000 0.0000 24550.4882 -36797.6947 311.9908 -61348.1830 -36615.0210 312.1660 -296.0127 -279.6575 349936.9979 4.1647 4.0325 PRESSURE: 49073500 399.015 -147.711 -260.547 -147.711 -247.809 -37.5809 -260.547 -37.5809 222.239 GPRESSURE: 49073500 448.993 -308.853 18.2482 57.2043 -181.784 -31.4892 -123.248 -90.6417 155.994 PRESSAVG: 49073500 -19.9571 26.9153 -17.9459 26.9153 60.9643 -15.4149 -17.9459 -15.4149 29.1817 GPRESSAVG: 49073500 -19.4283 26.2011 -18.8918 27.5051 60.7879 -16.1758 -17.8199 -15.7085 29.8077 TIMING: 49073500 CPU: 96298.4, 0.00925788/step Wall: 96298.4, 0.00925788/step, 2.38262 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49073500 1920.7167 10394.6934 6904.0424 85.6224 -81431.8525 799.7156 0.0000 0.0000 24252.7545 -37074.3076 308.2072 -61327.0621 -36892.0885 311.2556 124.4818 141.0675 350561.3000 23.3963 23.7224 PRESSURE: 49074000 -63.8246 240.39 10.4536 240.39 344.017 -121.42 10.4536 -121.42 45.3514 GPRESSURE: 49074000 57.3055 276.133 52.5125 73.4941 239.056 -193.946 95.4677 -60.4246 40.9488 PRESSAVG: 49074000 -37.5269 -25.6917 0.332178 -25.6917 6.94602 -44.7543 0.332178 -44.7543 -7.4264 GPRESSAVG: 49074000 -36.6055 -24.9075 2.69717 -24.6304 6.53162 -45.5477 1.20429 -44.2999 -5.62082 TIMING: 49074000 CPU: 96303, 0.00922583/step Wall: 96303, 0.00922583/step, 2.37309 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49074000 1891.4908 10433.4386 6882.6036 90.5056 -81342.1916 570.0883 0.0000 0.0000 24613.6731 -36860.3916 312.7938 -61474.0647 -36687.9006 310.2752 108.5147 112.4367 350569.0300 -12.6691 -11.8982 PRESSURE: 49074500 -181.327 166.444 -67.7753 166.444 -114.085 -470.755 -67.7753 -470.755 121.723 GPRESSURE: 49074500 -76.9202 60.9021 -243.829 105.589 -125.014 -458.189 26.7604 -236.398 73.6197 PRESSAVG: 49074500 -10.0754 -20.3694 21.7184 -20.3694 30.4153 23.0427 21.7184 23.0427 23.5138 GPRESSAVG: 49074500 -8.48126 -20.7701 22.9578 -19.6257 29.1223 22.1679 19.0023 22.9099 23.6985 TIMING: 49074500 CPU: 96307.6, 0.00922185/step Wall: 96307.6, 0.00922185/step, 2.37078 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49074500 1955.6113 10446.8597 6901.3144 85.2437 -81407.8698 635.9997 0.0000 0.0000 24305.3858 -37077.4552 308.8760 -61382.8410 -36904.4861 310.8468 -57.8963 -42.7714 350872.1009 14.6179 14.7799 LDB: ============= START OF LOAD BALANCING ============== 96310 LDB: ============== END OF LOAD BALANCING =============== 96310 LDB: =============== DONE WITH MIGRATION ================ 96310 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96310.4 LDB: Largest compute 732 load 0.044540 is 13.6% of average load 0.328689 LDB: Average compute 0.011180 is 3.4% of average load 0.328689 LDB: TIME 96310.4 LOAD: AVG 0.328689 MAX 0.355772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96310.4 LOAD: AVG 0.328689 MAX 0.355772 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96310.4 LOAD: AVG 0.328689 MAX 0.346537 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96310.4 LDB: =============== DONE WITH MIGRATION ================ 96310.4 Info: useSync: 1 useProxySync: 0 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 489.058 -593.583 -30.3155 -593.583 -66.2267 -383.396 -30.3155 -383.396 63.6284 GPRESSURE: 49075000 372.566 -449.171 -49.5127 -511.224 -12.5611 -163.954 145.809 -357.417 160.225 PRESSAVG: 49075000 28.6311 21.5804 2.28024 21.5804 5.29664 -8.39761 2.28024 -8.39761 5.48131 GPRESSAVG: 49075000 29.6861 19.902 2.84355 23.3551 4.13544 -7.21957 1.7984 -6.98308 6.29025 TIMING: 49075000 CPU: 96312.3, 0.00937199/step Wall: 96312.3, 0.00937199/step, 2.40808 hours remaining, 3950.980469 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: 49075000 1884.1985 10409.8403 6899.8624 96.4772 -81601.6396 803.3564 0.0000 0.0000 24244.2217 -37263.6832 308.0987 -61507.9049 -37089.1917 309.7694 162.1531 173.4097 351342.5073 13.1363 13.3706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49075000 PRESSURE: 49075500 -811.26 193.945 -10.0086 193.945 -489.242 238.69 -10.0086 238.69 -437.252 GPRESSURE: 49075500 -776.807 176.625 -45.2774 192.285 -419.854 388.364 -33.9838 -12.7463 -456.222 PRESSAVG: 49075500 -32.6261 18.4278 -1.74247 18.4278 18.1691 44.795 -1.74247 44.795 4.53286 GPRESSAVG: 49075500 -30.6692 19.0033 -1.95876 16.3764 18.4565 45.1757 -2.29089 43.5183 2.97991 TIMING: 49075500 CPU: 96316.9, 0.0093001/step Wall: 96316.9, 0.0093001/step, 2.38832 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49075500 1958.6480 10384.6543 6841.7056 82.6998 -81115.4452 329.1044 0.0000 0.0000 24410.7185 -37107.9147 310.2146 -61518.6331 -36938.1017 309.7521 -579.2514 -550.9610 351728.2181 -3.3080 -3.0776 PRESSURE: 49076000 671.112 -107.966 10.4548 -107.966 -4.0733 -113.384 10.4548 -113.384 29.8436 GPRESSURE: 49076000 732.695 -111.841 37.7712 -28.6229 116.117 -57.4737 -28.8908 -211.978 -115.605 PRESSAVG: 49076000 -69.9387 34.2248 -37.7831 34.2248 2.09268 26.9815 -37.7831 26.9815 -49.1173 GPRESSAVG: 49076000 -69.8629 35.1772 -36.5306 34.4504 3.05107 27.4772 -37.331 28.4019 -50.3972 TIMING: 49076000 CPU: 96321.5, 0.00921978/step Wall: 96321.5, 0.00921979/step, 2.36641 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49076000 1907.7855 10465.1984 6865.2800 78.1122 -81487.2087 955.1007 0.0000 0.0000 24308.9608 -36906.7710 308.9214 -61215.7318 -36726.4876 310.0006 232.2941 244.4021 351223.2501 -38.9878 -39.0697 LDB: ============= START OF LOAD BALANCING ============== 96324.9 LDB: ============== END OF LOAD BALANCING =============== 96324.9 LDB: =============== DONE WITH MIGRATION ================ 96324.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96325.3 LDB: Largest compute 454 load 0.045695 is 13.9% of average load 0.329283 LDB: Average compute 0.011202 is 3.4% of average load 0.329283 LDB: TIME 96325.3 LOAD: AVG 0.329283 MAX 0.351638 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96325.3 LOAD: AVG 0.329283 MAX 0.351638 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96325.3 LOAD: AVG 0.329283 MAX 0.347025 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96325.3 LDB: =============== DONE WITH MIGRATION ================ 96325.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49076500 -162.761 -73.3493 12.1513 -73.3493 -326.561 -6.80854 12.1513 -6.80854 67.6081 GPRESSURE: 49076500 -23.9913 16.6673 -49.2885 -258.703 -92.8089 6.12166 17.6847 -25.4254 -264.405 PRESSAVG: 49076500 11.6403 64.2213 -12.618 64.2213 -17.731 -2.94709 -12.618 -2.94709 -27.811 GPRESSAVG: 49076500 13.0851 62.2887 -12.8679 65.0453 -17.4093 -2.63451 -12.5374 -0.813641 -29.0445 TIMING: 49076500 CPU: 96326.2, 0.0092827/step Wall: 96326.2, 0.0092827/step, 2.38127 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49076500 1936.2580 10430.7293 6897.6788 91.8625 -81587.1027 783.7973 0.0000 0.0000 24491.3969 -36955.3799 311.2399 -61446.7768 -36788.5927 310.6398 -140.5713 -127.0683 349441.4177 -11.3006 -11.1229 PRESSURE: 49077000 5.55419 -198.876 -423.139 -198.876 564.942 261.397 -423.139 261.397 882.032 GPRESSURE: 49077000 156.097 -100.965 -369.061 -113.513 650.558 94.2243 -306.919 65.8906 683.992 PRESSAVG: 49077000 -34.0613 -38.2351 -32.7157 -38.2351 -5.13786 -23.1587 -32.7157 -23.1587 -9.93669 GPRESSAVG: 49077000 -31.9691 -39.5115 -32.1597 -37.3592 -7.63041 -23.6753 -32.6055 -21.666 -9.75378 TIMING: 49077000 CPU: 96330.8, 0.00929004/step Wall: 96330.8, 0.00929004/step, 2.38186 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49077000 1912.9099 10454.3182 6913.3283 93.2676 -81546.4617 591.2794 0.0000 0.0000 24324.0264 -37257.3319 309.1129 -61581.3583 -37082.5487 310.1281 484.1761 496.8826 349005.1275 -16.3786 -16.4511 PRESSURE: 49077500 -469.739 -65.4971 -300.966 -65.4971 374.02 134.113 -300.966 134.113 -573.458 GPRESSURE: 49077500 -352.695 32.5199 -184.147 -83.2339 205.771 -42.7816 -341.083 129.402 -492.624 PRESSAVG: 49077500 -33.8321 -5.46012 10.6375 -5.46012 -3.44112 11.198 10.6375 11.198 -14.2459 GPRESSAVG: 49077500 -34.1559 -6.00052 12.0595 -6.30888 -3.03924 11.8537 8.41064 9.06523 -12.6688 TIMING: 49077500 CPU: 96335.5, 0.00929596/step Wall: 96335.5, 0.00929596/step, 2.38209 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49077500 1889.0909 10531.1235 6885.0450 90.0013 -81353.3769 451.6061 0.0000 0.0000 24437.6180 -37068.8921 310.5564 -61506.5101 -36891.3322 309.6881 -223.0587 -213.1828 349555.3342 -17.1731 -16.6213 LDB: ============= START OF LOAD BALANCING ============== 96339.8 LDB: ============== END OF LOAD BALANCING =============== 96339.8 LDB: =============== DONE WITH MIGRATION ================ 96339.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96340.2 LDB: Largest compute 3084 load 0.043382 is 13.2% of average load 0.329194 LDB: Average compute 0.011251 is 3.4% of average load 0.329194 LDB: TIME 96340.2 LOAD: AVG 0.329194 MAX 0.362653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96340.2 LOAD: AVG 0.329194 MAX 0.362653 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96340.2 LOAD: AVG 0.329194 MAX 0.346434 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96340.2 LDB: =============== DONE WITH MIGRATION ================ 96340.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49078000 243.403 86.0817 -58.7385 86.0817 -128.445 44.7665 -58.7385 44.7665 439.694 GPRESSURE: 49078000 166.203 75.1977 37.366 122.55 -56.6903 20.3061 42.9102 62.7764 491.411 PRESSAVG: 49078000 -39.3123 -23.2301 -15.3095 -23.2301 5.8055 59.1713 -15.3095 59.1713 -2.44913 GPRESSAVG: 49078000 -40.119 -24.019 -14.744 -21.594 8.38195 59.8238 -15.3195 57.481 -3.88638 TIMING: 49078000 CPU: 96340.1, 0.0093261/step Wall: 96340.1, 0.0093261/step, 2.38852 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49078000 1884.1263 10569.4849 6868.2185 94.1870 -81307.7981 688.2508 0.0000 0.0000 24401.6514 -36801.8791 310.0994 -61203.5305 -36623.0659 310.9935 184.8838 200.3078 350803.3787 -11.9853 -11.8745 PRESSURE: 49078500 -114.656 -384.113 -20.1449 -384.113 -494.51 333.566 -20.1449 333.566 -607.474 GPRESSURE: 49078500 -213.142 -244.664 -35.8672 -385.767 -325.112 100.552 -8.96284 376.784 -603.877 PRESSAVG: 49078500 23.8635 -13.7947 -15.9701 -13.7947 -23.0502 32.4177 -15.9701 32.4177 24.9792 GPRESSAVG: 49078500 23.9002 -14.4799 -14.7863 -14.9031 -24.7548 32.1009 -16.0229 32.3546 23.7568 TIMING: 49078500 CPU: 96344.8, 0.00927402/step Wall: 96344.8, 0.00927402/step, 2.37389 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49078500 1966.6663 10487.8537 6848.3085 88.4263 -81525.1311 530.2988 0.0000 0.0000 24563.8220 -37039.7554 312.1602 -61603.5774 -36861.6335 311.1475 -405.5463 -380.7103 349026.5683 8.5975 7.6341 PRESSURE: 49079000 488.158 -8.83916 -461.067 -8.83916 117.5 96.5502 -461.067 96.5502 146.794 GPRESSURE: 49079000 444.076 112.978 -382.154 -141.425 131.781 121.768 -359.319 69.1474 197.712 PRESSAVG: 49079000 8.4641 21.5484 15.3008 21.5484 17.9909 -7.70522 15.3008 -7.70522 -16.499 GPRESSAVG: 49079000 7.4437 19.8826 13.67 22.2482 16.5115 -9.28388 16.8852 -5.73355 -16.4962 TIMING: 49079000 CPU: 96349.4, 0.00926088/step Wall: 96349.4, 0.00926088/step, 2.36924 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49079000 1896.2809 10528.4593 6856.8768 89.2015 -81283.7581 555.3424 0.0000 0.0000 24330.7689 -37026.8283 309.1986 -61357.5972 -36854.9257 311.2943 250.8173 257.8562 350120.7821 3.3187 2.4864 LDB: ============= START OF LOAD BALANCING ============== 96354.6 LDB: ============== END OF LOAD BALANCING =============== 96354.6 LDB: =============== DONE WITH MIGRATION ================ 96354.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96355 LDB: Largest compute 454 load 0.044071 is 13.4% of average load 0.328317 LDB: Average compute 0.011234 is 3.4% of average load 0.328317 LDB: TIME 96355 LOAD: AVG 0.328317 MAX 0.35697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96355 LOAD: AVG 0.328317 MAX 0.35697 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96355 LOAD: AVG 0.328317 MAX 0.34592 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96355 LDB: =============== DONE WITH MIGRATION ================ 96355 Info: useSync: 1 useProxySync: 0 PRESSURE: 49079500 -324.376 -326.245 90.6463 -326.245 563.997 7.20701 90.6463 7.20701 256.852 GPRESSURE: 49079500 -341.131 -460.843 -7.15871 -118.483 594.201 -91.284 87.8506 -115.081 339.369 PRESSAVG: 49079500 -46.995 -19.2968 -24.2267 -19.2968 34.5414 55.1774 -24.2267 55.1774 -28.0958 GPRESSAVG: 49079500 -47.0531 -18.5099 -23.2465 -21.7216 34.8255 55.0092 -24.1005 53.3784 -29.9282 TIMING: 49079500 CPU: 96354, 0.00929629/step Wall: 96354, 0.00929629/step, 2.37701 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49079500 1956.0750 10479.0081 6827.9095 89.2433 -81673.0502 805.5770 0.0000 0.0000 24305.1734 -37210.0640 308.8733 -61515.2374 -37037.0340 310.8406 165.4909 197.4796 349891.9132 -13.5165 -14.0519 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 -182.635 215.233 -422.881 215.233 -35.5674 122.053 -422.881 122.053 -697.102 GPRESSURE: 49080000 -81.9791 132.007 -212.74 19.1915 -28.2091 189.413 -394.184 176.72 -670.347 PRESSAVG: 49080000 -90.1707 -41.042 17.5499 -41.042 40.408 -45.2133 17.5499 -45.2133 -21.1299 GPRESSAVG: 49080000 -89.4783 -43.5985 17.9161 -41.276 39.6525 -46.2117 16.0533 -43.6077 -19.371 TIMING: 49080000 CPU: 96358.7, 0.00932395/step Wall: 96358.7, 0.00932395/step, 2.38279 hours remaining, 3950.980469 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: 49080000 1926.1792 10272.2250 6856.5650 81.6985 -81494.4192 456.3903 0.0000 0.0000 24852.9898 -37048.3716 315.8350 -61901.3613 -36864.4908 310.3536 -305.1017 -260.1783 349239.8706 -23.6309 -23.0656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49080000 PRESSURE: 49080500 -387.242 -238.021 -84.8094 -238.021 -291.022 -89.7944 -84.8094 -89.7944 -334.481 GPRESSURE: 49080500 -303.757 -305.166 -29.3855 -286.346 -298.428 -147.414 34.0664 -48.4293 -295.641 PRESSAVG: 49080500 20.4162 -1.6786 31.379 -1.6786 -11.4941 -65.8225 31.379 -65.8225 28.9483 GPRESSAVG: 49080500 20.2402 -1.22458 32.0696 -2.2046 -11.0673 -64.7315 29.461 -64.9517 27.3698 TIMING: 49080500 CPU: 96363.4, 0.00932258/step Wall: 96363.4, 0.00932258/step, 2.38114 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49080500 1947.2051 10478.2845 6876.2515 90.5688 -81526.1860 655.8405 0.0000 0.0000 24580.8881 -36897.1475 312.3771 -61478.0355 -36717.4632 310.4112 -337.5817 -299.2751 351819.1895 12.6234 12.1809 LDB: ============= START OF LOAD BALANCING ============== 96369.5 LDB: ============== END OF LOAD BALANCING =============== 96369.5 LDB: =============== DONE WITH MIGRATION ================ 96369.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96369.9 LDB: Largest compute 454 load 0.042777 is 13.0% of average load 0.328640 LDB: Average compute 0.011182 is 3.4% of average load 0.328640 LDB: TIME 96369.9 LOAD: AVG 0.32864 MAX 0.352382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96369.9 LOAD: AVG 0.32864 MAX 0.352382 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96369.9 LOAD: AVG 0.32864 MAX 0.346411 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96369.9 LDB: =============== DONE WITH MIGRATION ================ 96369.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49081000 -236.727 -113.996 262.176 -113.996 -475.95 440.433 262.176 440.433 -277.535 GPRESSURE: 49081000 -149.519 -297.164 108.966 46.2701 -523.266 483.106 212.545 294.919 -300.517 PRESSAVG: 49081000 -22.6746 0.0364477 75.0145 0.0364477 -3.29607 -40.2829 75.0145 -40.2829 -3.76123 GPRESSAVG: 49081000 -22.8113 1.09138 72.5996 -1.52588 -1.6069 -40.1026 74.3372 -40.7993 -6.5598 TIMING: 49081000 CPU: 96368, 0.00929512/step Wall: 96368, 0.00929512/step, 2.37284 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49081000 1878.5288 10540.0515 6949.3579 106.2920 -81373.9574 683.6785 0.0000 0.0000 24318.8011 -36897.2475 309.0465 -61216.0486 -36713.5990 311.0642 -330.0704 -324.4338 351836.5293 -9.9106 -10.3260 PRESSURE: 49081500 -264.142 -76.3519 23.0525 -76.3519 -229.195 -233.498 23.0525 -233.498 30.5563 GPRESSURE: 49081500 -348.979 -94.4898 -21.9285 -84.0879 -149.303 -126.68 39.0606 -224.608 125.223 PRESSAVG: 49081500 -48.0176 -15.5796 43.7534 -15.5796 43.8815 -49.192 43.7534 -49.192 -15.6221 GPRESSAVG: 49081500 -50.028 -13.5533 45.1935 -14.1482 43.4547 -48.8422 43.5019 -48.0496 -15.1423 TIMING: 49081500 CPU: 96372.6, 0.00923483/step Wall: 96372.6, 0.00923483/step, 2.35616 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49081500 1970.6327 10431.6746 6940.9045 83.2013 -81568.5078 797.9171 0.0000 0.0000 24556.4198 -36787.7578 312.0662 -61344.1776 -36606.8884 310.8191 -154.2603 -124.3529 351043.2517 -6.5861 -7.2385 PRESSURE: 49082000 69.235 142.181 6.56794 142.181 -165.674 62.6317 6.56794 62.6317 -879.816 GPRESSURE: 49082000 80.5574 278.839 -78.5849 108.155 -243.536 278.792 63.1626 53.6377 -791.628 PRESSAVG: 49082000 -13.7955 -11.6129 38.0428 -11.6129 51.1293 13.3093 38.0428 13.3093 11.0838 GPRESSAVG: 49082000 -13.7501 -11.725 38.5637 -14.4248 49.6645 14.5092 37.1156 12.8932 11.853 TIMING: 49082000 CPU: 96377.3, 0.00926723/step Wall: 96377.3, 0.00926723/step, 2.36314 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49082000 1957.8161 10496.7486 6889.1053 85.4760 -81581.9554 726.7902 0.0000 0.0000 24492.6046 -36933.4146 311.2552 -61426.0192 -36759.2282 310.6931 -325.4183 -318.2022 350982.1846 16.1392 15.9225 PRESSURE: 49082500 128.683 16.2198 66.3179 16.2198 -317.533 204.511 66.3179 204.511 275.076 GPRESSURE: 49082500 164.33 118.481 -13.0002 123.962 -219.37 146.299 -122.674 430.516 148.033 PRESSAVG: 49082500 20.8112 -41.1654 41.4902 -41.1654 -74.3038 8.26452 41.4902 8.26452 -31.8502 GPRESSAVG: 49082500 21.8196 -44.116 41.9475 -40.6552 -75.0802 9.59527 41.2641 7.55332 -31.4438 TIMING: 49082500 CPU: 96381.9, 0.00925977/step Wall: 96381.9, 0.00925977/step, 2.35995 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49082500 1957.6524 10491.1546 6881.2231 98.3257 -81622.9979 727.9999 0.0000 0.0000 24603.7057 -36862.9364 312.6671 -61466.6421 -36688.5073 311.2851 28.7419 30.9975 349281.0726 -28.4476 -28.2348 LDB: ============= START OF LOAD BALANCING ============== 96384.4 LDB: ============== END OF LOAD BALANCING =============== 96384.4 LDB: =============== DONE WITH MIGRATION ================ 96384.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96384.7 LDB: Largest compute 454 load 0.043732 is 13.3% of average load 0.328725 LDB: Average compute 0.011241 is 3.4% of average load 0.328725 LDB: TIME 96384.7 LOAD: AVG 0.328725 MAX 0.358106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96384.7 LOAD: AVG 0.328725 MAX 0.358106 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96384.7 LOAD: AVG 0.328725 MAX 0.346189 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96384.7 LDB: =============== DONE WITH MIGRATION ================ 96384.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49083000 -35.1797 85.9181 37.0122 85.9181 241.106 -440.273 37.0122 -440.273 -278.268 GPRESSURE: 49083000 56.1713 82.4024 283.009 23.034 206.692 -424.166 90.8831 -213.433 -279.411 PRESSAVG: 49083000 22.946 4.22904 34.8878 4.22904 22.1582 -28.755 34.8878 -28.755 16.0236 GPRESSAVG: 49083000 22.3136 4.34535 35.9623 1.90308 23.5279 -28.731 32.9264 -30.1119 14.4702 TIMING: 49083000 CPU: 96386.5, 0.00926294/step Wall: 96386.5, 0.00926294/step, 2.35948 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49083000 1916.8895 10457.5417 6899.2507 97.5092 -81499.4502 696.2261 0.0000 0.0000 24464.6853 -36967.3477 310.9004 -61432.0330 -36791.2835 310.6111 -24.1140 -5.5161 351133.6659 20.3759 20.1039 PRESSURE: 49083500 -333.754 186.532 80.0191 186.532 0.422674 -48.3763 80.0191 -48.3763 -454.349 GPRESSURE: 49083500 -329.793 303.719 168.472 214.475 113.027 52.2417 101.381 44.109 -548.227 PRESSAVG: 49083500 33.6863 -4.32341 67.9919 -4.32341 -2.89897 31.8362 67.9919 31.8362 -8.0488 GPRESSAVG: 49083500 34.7546 -5.0084 68.3321 -4.86195 -5.16497 33.5352 69.7822 31.6285 -6.48617 TIMING: 49083500 CPU: 96391.2, 0.00926381/step Wall: 96391.2, 0.00926381/step, 2.35841 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49083500 1926.5564 10509.1107 6942.4008 89.2157 -81219.9891 574.2936 0.0000 0.0000 24222.6931 -36955.7187 307.8251 -61178.4118 -36787.7301 309.7098 -262.5601 -254.9980 351646.6142 7.5795 7.7012 PRESSURE: 49084000 -258.765 598.463 -161.874 598.463 193.998 -177.473 -161.874 -177.473 -477.901 GPRESSURE: 49084000 -283.466 553.952 -97.804 491.663 266.602 -207.065 -47.8691 -218.258 -402.824 PRESSAVG: 49084000 -14.5493 -9.86329 -22.6081 -9.86329 15.1637 7.59458 -22.6081 7.59458 6.81564 GPRESSAVG: 49084000 -14.375 -10.379 -21.6794 -8.82012 14.2111 9.19935 -23.2611 6.27652 7.17692 TIMING: 49084000 CPU: 96395.8, 0.0092277/step Wall: 96395.8, 0.0092277/step, 2.34794 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49084000 1905.9604 10428.0217 6891.7837 89.3932 -81754.1972 738.2280 0.0000 0.0000 24581.1819 -37119.6283 312.3809 -61700.8102 -36934.9906 310.0507 -180.8893 -139.8957 350738.9024 2.4767 2.3377 LDB: ============= START OF LOAD BALANCING ============== 96399.1 LDB: ============== END OF LOAD BALANCING =============== 96399.1 LDB: =============== DONE WITH MIGRATION ================ 96399.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96399.5 LDB: Largest compute 454 load 0.046386 is 14.1% of average load 0.328246 LDB: Average compute 0.011224 is 3.4% of average load 0.328246 LDB: TIME 96399.5 LOAD: AVG 0.328246 MAX 0.351854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96399.5 LOAD: AVG 0.328246 MAX 0.351854 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96399.5 LOAD: AVG 0.328246 MAX 0.345599 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96399.5 LDB: =============== DONE WITH MIGRATION ================ 96399.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49084500 -419.997 62.825 -129.158 62.825 -319.509 -86.0928 -129.158 -86.0928 -780.273 GPRESSURE: 49084500 -357.181 14.5507 -182.47 -22.3414 -347.476 -114.824 -214.737 -119.363 -786.747 PRESSAVG: 49084500 -20.4311 2.19415 -24.5098 2.19415 21.7747 2.36693 -24.5098 2.36693 26.8805 GPRESSAVG: 49084500 -21.2666 1.5142 -24.7691 3.39242 21.5612 3.9602 -23.1484 1.91028 28.125 TIMING: 49084500 CPU: 96400.4, 0.00929228/step Wall: 96400.4, 0.00929228/step, 2.36308 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49084500 1902.2448 10461.7158 6917.0839 110.1101 -81194.1454 436.5900 0.0000 0.0000 24464.7927 -36901.6081 310.9018 -61366.4008 -36714.7495 311.0177 -506.5930 -497.1344 351844.5557 9.4080 9.4732 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 327.071 8.85471 123.979 8.85471 -85.694 -78.3819 123.979 -78.3819 -163.352 GPRESSURE: 49085000 238.674 90.5686 -6.84754 -38.5019 78.1554 -16.4725 -12.3016 80.317 -154.336 PRESSAVG: 49085000 -36.979 5.94299 3.5613 5.94299 8.71117 42.8876 3.5613 42.8876 -6.74743 GPRESSAVG: 49085000 -37.7217 5.35282 1.68647 7.98122 11.0786 40.8612 2.09695 46.9765 -5.11748 TIMING: 49085000 CPU: 96405.1, 0.00929671/step Wall: 96405.1, 0.00929671/step, 2.36291 hours remaining, 3950.980469 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: 49085000 1913.6048 10340.9215 6874.1343 96.6314 -81062.1646 567.6777 0.0000 0.0000 24195.1638 -37074.0311 307.4753 -61269.1949 -36896.9378 309.5190 26.0082 54.1645 352358.0384 -11.6717 -10.5869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49085000 PRESSURE: 49085500 192.84 395.92 -52.2179 395.92 162.768 -241.311 -52.2179 -241.311 -28.9387 GPRESSURE: 49085500 180.488 540.473 -79.0379 163.966 62.4537 -178.508 -25.5041 -292.521 153.523 PRESSAVG: 49085500 -31.1057 -12.4896 21.2908 -12.4896 -31.9882 63.5093 21.2908 63.5093 -1.24208 GPRESSAVG: 49085500 -31.5589 -13.2685 20.4452 -13.741 -33.1234 62.8248 23.7157 64.9273 -0.986824 TIMING: 49085500 CPU: 96409.7, 0.00927506/step Wall: 96409.7, 0.00927506/step, 2.35612 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49085500 1864.4282 10543.2934 6899.0986 102.8272 -81798.3812 916.3684 0.0000 0.0000 24241.5369 -37230.8284 308.0646 -61472.3653 -37061.7608 308.9319 108.8897 132.1548 351355.9253 -21.4453 -21.8897 LDB: ============= START OF LOAD BALANCING ============== 96414 LDB: ============== END OF LOAD BALANCING =============== 96414 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 96414 LDB: ============= START OF LOAD BALANCING ============== 96414.4 LDB: Largest compute 3084 load 0.043232 is 13.2% of average load 0.327752 LDB: Average compute 0.011181 is 3.4% of average load 0.327752 LDB: TIME 96414.4 LOAD: AVG 0.327752 MAX 0.3595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96414.4 LOAD: AVG 0.327752 MAX 0.3595 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96414.4 LOAD: AVG 0.327752 MAX 0.345216 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96414.4 LDB: =============== DONE WITH MIGRATION ================ 96414.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49086000 -157.636 208.16 -331.494 208.16 293.483 234.451 -331.494 234.451 -37.6259 GPRESSURE: 49086000 -138.582 14.9722 -288.592 211.706 306.242 145.281 -214.342 175.44 27.0045 PRESSAVG: 49086000 -5.70043 -10.9923 -16.8285 -10.9923 35.1857 5.53781 -16.8285 5.53781 -12.0757 GPRESSAVG: 49086000 -6.69735 -13.8094 -18.265 -9.51895 36.169 5.07937 -16.0932 4.24471 -11.5244 TIMING: 49086000 CPU: 96414.3, 0.00927713/step Wall: 96414.3, 0.00927713/step, 2.35536 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49086000 1914.8132 10470.9076 6906.2431 78.0343 -81625.9892 874.9846 0.0000 0.0000 24269.9866 -37111.0199 308.4261 -61381.0065 -36925.8401 309.1780 32.7404 64.8882 350764.8084 5.8032 5.9824 PRESSURE: 49086500 103.513 -258.598 -18.3961 -258.598 246.136 48.5101 -18.3961 48.5101 105.355 GPRESSURE: 49086500 79.2049 -358.423 155.222 -127.092 319.693 -67.4105 -183.268 289.998 129.438 PRESSAVG: 49086500 -10.6246 -14.8352 -27.4686 -14.8352 -59.1557 33.2029 -27.4686 33.2029 -30.9099 GPRESSAVG: 49086500 -12.0601 -15.7028 -24.796 -16.5382 -60.301 33.2745 -30.0681 34.6466 -32.2634 TIMING: 49086500 CPU: 96419, 0.00926116/step Wall: 96419, 0.00926116/step, 2.35002 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49086500 1898.5875 10336.9716 6911.6501 87.0898 -81552.8424 825.3831 0.0000 0.0000 24246.3420 -37246.8183 308.1257 -61493.1602 -37068.6495 309.5408 151.6680 176.1122 350663.9006 -33.5634 -34.8748 PRESSURE: 49087000 135.942 -151.093 -278.613 -151.093 -146.667 68.3308 -278.613 68.3308 -126.584 GPRESSURE: 49087000 89.8643 -155.259 -67.9794 -136.303 -46.1987 105.531 -133.328 52.0649 -54.3857 PRESSAVG: 49087000 -24.1185 19.5514 -12.2325 19.5514 17.2987 37.6219 -12.2325 37.6219 17.313 GPRESSAVG: 49087000 -26.0773 20.3067 -13.4915 20.8946 17.3063 38.5768 -11.161 37.4796 17.9911 TIMING: 49087000 CPU: 96423.6, 0.00928215/step Wall: 96423.6, 0.00928215/step, 2.35406 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49087000 1994.8861 10482.9423 6959.1037 104.7854 -81574.3728 893.3226 0.0000 0.0000 24284.2016 -36855.1310 308.6068 -61139.3326 -36678.0830 309.9066 -45.7694 -3.5734 350508.8796 3.4978 3.0734 LDB: ============= START OF LOAD BALANCING ============== 96428.9 LDB: ============== END OF LOAD BALANCING =============== 96428.9 LDB: =============== DONE WITH MIGRATION ================ 96428.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96429.2 LDB: Largest compute 216 load 0.044243 is 13.5% of average load 0.327174 LDB: Average compute 0.011194 is 3.4% of average load 0.327174 LDB: TIME 96429.2 LOAD: AVG 0.327174 MAX 0.353241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96429.2 LOAD: AVG 0.327174 MAX 0.353241 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96429.2 LOAD: AVG 0.327174 MAX 0.344822 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96429.2 LDB: =============== DONE WITH MIGRATION ================ 96429.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49087500 -177.821 8.91767 -181.499 8.91767 96.2056 0.814694 -181.499 0.814694 -166.339 GPRESSURE: 49087500 -179.957 -42.9995 -150.414 -14.0756 -21.5423 60.4029 -201.753 -53.8905 -44.6335 PRESSAVG: 49087500 9.62426 -1.15749 -11.0312 -1.15749 -8.68764 79.706 -11.0312 79.706 9.34536 GPRESSAVG: 49087500 10.7886 -1.49462 -13.8588 -4.2555 -8.29955 79.976 -12.1903 78.1408 9.22828 TIMING: 49087500 CPU: 96428.3, 0.00931575/step Wall: 96428.3, 0.00931575/step, 2.36128 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49087500 1931.2751 10585.4606 6933.5419 101.5280 -81601.7505 879.7710 0.0000 0.0000 24475.7993 -36694.3746 311.0416 -61170.1738 -36519.9295 310.6592 -82.6514 -82.0441 350723.8187 3.4273 3.9058 PRESSURE: 49088000 439.5 -149.131 41.3943 -149.131 -56.7081 130.941 41.3943 130.941 -177.588 GPRESSURE: 49088000 296.816 -70.0518 61.0266 -84.8849 -4.95186 195.073 -38.8875 145.592 -63.5228 PRESSAVG: 49088000 -20.6378 -30.349 8.57177 -30.349 44.3284 -20.3073 8.57177 -20.3073 1.52428 GPRESSAVG: 49088000 -20.7472 -27.306 8.57445 -28.4422 46.0801 -22.0934 8.4339 -20.7763 1.16406 TIMING: 49088000 CPU: 96432.9, 0.00920177/step Wall: 96432.9, 0.00920177/step, 2.33112 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49088000 1899.5385 10533.9494 6891.6643 85.7073 -81366.6390 768.2910 0.0000 0.0000 24319.5706 -36867.9179 309.0563 -61187.4885 -36698.8094 310.6237 68.4016 76.1139 349897.1723 8.4050 8.8323 PRESSURE: 49088500 -19.3614 -175.653 212.2 -175.653 -114.219 -179.26 212.2 -179.26 163.708 GPRESSURE: 49088500 68.7965 -151.338 205.361 -108.497 59.1132 -153.941 256.3 -129.359 63.7094 PRESSAVG: 49088500 34.8714 -52.9438 23.7564 -52.9438 23.3592 -12.7088 23.7564 -12.7088 10.4392 GPRESSAVG: 49088500 34.5454 -54.7357 24.3263 -52.535 22.1515 -15.1886 23.1186 -10.6551 11.2767 TIMING: 49088500 CPU: 96437.5, 0.0092453/step Wall: 96437.5, 0.0092453/step, 2.34086 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49088500 1891.2381 10404.6121 6878.8204 94.1772 -81670.7637 875.2159 0.0000 0.0000 24419.2604 -37107.4397 310.3231 -61526.7000 -36921.5165 310.6998 10.0424 63.8730 351350.3796 22.8899 22.6579 LDB: ============= START OF LOAD BALANCING ============== 96443.7 LDB: ============== END OF LOAD BALANCING =============== 96443.7 LDB: =============== DONE WITH MIGRATION ================ 96443.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96444 LDB: Largest compute 3084 load 0.046949 is 14.3% of average load 0.327687 LDB: Average compute 0.011199 is 3.4% of average load 0.327687 LDB: TIME 96444 LOAD: AVG 0.327687 MAX 0.36491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96444 LOAD: AVG 0.327687 MAX 0.36491 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96444 LOAD: AVG 0.327687 MAX 0.345462 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96444 LDB: =============== DONE WITH MIGRATION ================ 96444 Info: useSync: 1 useProxySync: 0 PRESSURE: 49089000 -153.943 -1.58332 28.8092 -1.58332 -221.822 164.589 28.8092 164.589 -572.137 GPRESSURE: 49089000 -60.0608 24.0739 -21.9251 95.2205 -240.803 23.8634 -88.197 86.4364 -595.581 PRESSAVG: 49089000 18.9487 -19.3016 -8.99007 -19.3016 -64.6253 80.1406 -8.99007 80.1406 14.0394 GPRESSAVG: 49089000 20.8661 -17.9653 -8.57083 -19.8998 -63.9543 80.6332 -8.5272 80.8279 13.8129 TIMING: 49089000 CPU: 96442.1, 0.00930549/step Wall: 96442.1, 0.00930549/step, 2.35481 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49089000 1887.6323 10595.1996 6901.1907 91.0732 -81554.0514 612.2964 0.0000 0.0000 24309.7374 -37156.9218 308.9313 -61466.6593 -36987.5985 309.1526 -315.9671 -298.8149 350485.6234 -10.5457 -9.7584 PRESSURE: 49089500 -61.4643 124.585 -164.808 124.585 -739.712 85.5762 -164.808 85.5762 -348.462 GPRESSURE: 49089500 -174.878 154.241 -147.924 290.09 -528.342 -52.0171 -18.2867 119.557 -283.619 PRESSAVG: 49089500 27.4405 -25.8413 29.4644 -25.8413 -60.4508 39.2938 29.4644 39.2938 44.1076 GPRESSAVG: 49089500 27.5076 -26.4234 28.6962 -24.9623 -59.051 38.6075 30.853 37.067 45.0971 TIMING: 49089500 CPU: 96446.7, 0.00914437/step Wall: 96446.7, 0.00914437/step, 2.31276 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49089500 1929.1890 10435.2167 6890.9490 106.3612 -81705.7548 789.8240 0.0000 0.0000 24348.7379 -37205.4771 309.4269 -61554.2150 -37019.6225 309.7872 -383.2127 -328.9461 350416.5294 3.6991 4.5179 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 232.696 3.27557 159.045 3.27557 609.441 -45.7451 159.045 -45.7451 296.301 GPRESSURE: 49090000 255.909 -164.265 157.029 -144.452 606.942 -47.5229 52.5199 22.3573 284.833 PRESSAVG: 49090000 33.9668 15.2275 2.52028 15.2275 1.55772 -24.4673 2.52028 -24.4673 4.71502 GPRESSAVG: 49090000 34.0367 15.4813 1.7165 14.8469 0.417855 -25.3342 2.65134 -21.546 5.73367 TIMING: 49090000 CPU: 96451.3, 0.00919459/step Wall: 96451.3, 0.00919459/step, 2.32419 hours remaining, 3950.980469 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: 49090000 1874.0350 10557.3497 6871.0081 86.4036 -81681.8402 838.3964 0.0000 0.0000 24241.5786 -37213.0687 308.0651 -61454.6473 -37040.3229 308.9697 379.4795 382.5615 349641.5597 13.4132 13.3961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49090000 PRESSURE: 49090500 -366.796 -63.5515 67.4094 -63.5515 76.411 101.213 67.4094 101.213 588.864 GPRESSURE: 49090500 -265.552 -96.6458 183.622 -79.2977 71.2227 121.072 151.735 272.345 558.456 PRESSAVG: 49090500 8.01472 -62.2267 -4.74759 -62.2267 31.5053 94.861 -4.74759 94.861 1.49254 GPRESSAVG: 49090500 8.09568 -62.1242 -5.59914 -62.7412 33.6372 97.1964 -5.29442 94.4241 -0.240679 TIMING: 49090500 CPU: 96455.9, 0.00924925/step Wall: 96455.9, 0.00924925/step, 2.33672 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49090500 1919.5425 10491.2573 6881.4587 95.5518 -81319.4364 536.4669 0.0000 0.0000 24295.0077 -37100.1515 308.7441 -61395.1592 -36925.7681 309.9244 99.4929 121.3756 349835.7745 13.6709 13.8307 LDB: ============= START OF LOAD BALANCING ============== 96458.4 LDB: ============== END OF LOAD BALANCING =============== 96458.4 LDB: =============== DONE WITH MIGRATION ================ 96458.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96458.8 LDB: Largest compute 666 load 0.043303 is 13.2% of average load 0.328703 LDB: Average compute 0.011228 is 3.4% of average load 0.328703 LDB: TIME 96458.8 LOAD: AVG 0.328703 MAX 0.352166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96458.8 LOAD: AVG 0.328703 MAX 0.352166 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96458.8 LOAD: AVG 0.328703 MAX 0.346091 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96458.8 LDB: =============== DONE WITH MIGRATION ================ 96458.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49091000 13.5362 287.026 105.169 287.026 -160.504 -152.167 105.169 -152.167 404.028 GPRESSURE: 49091000 80.0169 505.375 157.714 316.268 -184.548 -72.5017 -48.5488 -223.267 397.449 PRESSAVG: 49091000 39.18 -53.5933 -13.5721 -53.5933 -9.08166 -32.0782 -13.5721 -32.0782 13.0801 GPRESSAVG: 49091000 39.7241 -53.7402 -12.6475 -54.2075 -10.5946 -31.4808 -14.1263 -32.2289 12.4964 TIMING: 49091000 CPU: 96460.6, 0.00923433/step Wall: 96460.6, 0.00923433/step, 2.33167 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49091000 1924.7917 10451.7685 6865.5997 90.6027 -81435.3740 567.0854 0.0000 0.0000 24551.6494 -36983.8765 312.0056 -61535.5259 -36815.1154 309.8560 85.6868 97.6393 349700.3445 14.3928 13.8753 PRESSURE: 49091500 492.111 90.9978 132.749 90.9978 190.42 219.898 132.749 219.898 180.733 GPRESSURE: 49091500 655.119 127.222 216.967 88.2975 176.579 223.23 136.772 207.583 110.957 PRESSAVG: 49091500 87.4344 10.2676 22.6543 10.2676 -51.1967 -48.3724 22.6543 -48.3724 3.02291 GPRESSAVG: 49091500 86.8428 11.8573 19.6476 10.7307 -50.7145 -49.2659 23.8366 -48.8239 3.64356 TIMING: 49091500 CPU: 96465.2, 0.0092224/step Wall: 96465.2, 0.0092224/step, 2.32737 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49091500 1926.2491 10533.6398 6921.4485 79.8418 -81408.6461 583.2819 0.0000 0.0000 24359.4391 -37004.7459 309.5629 -61364.1850 -36837.7517 309.6439 287.7550 314.2182 349360.0966 13.0869 13.2573 PRESSURE: 49092000 -686.948 27.6226 199.038 27.6226 -602.627 -132.517 199.038 -132.517 -414.83 GPRESSURE: 49092000 -569.937 37.6004 236.086 151.751 -622.068 -157.874 114.538 -92.4092 -491.068 PRESSAVG: 49092000 41.4147 -11.9538 15.6147 -11.9538 -33.7569 -3.62298 15.6147 -3.62298 4.00189 GPRESSAVG: 49092000 40.2615 -10.9671 16.6139 -13.1544 -33.0771 -3.81596 16.4921 -3.14439 3.83342 TIMING: 49092000 CPU: 96469.8, 0.00923466/step Wall: 96469.8, 0.00923466/step, 2.32919 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49092000 1948.7321 10355.6189 6868.5939 101.7577 -81591.4599 633.5442 0.0000 0.0000 24596.5691 -37086.6441 312.5764 -61683.2132 -36904.6660 309.3998 -568.1350 -561.0242 350940.5201 3.8866 3.6726 LDB: ============= START OF LOAD BALANCING ============== 96473.2 LDB: ============== END OF LOAD BALANCING =============== 96473.2 LDB: =============== DONE WITH MIGRATION ================ 96473.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96473.5 LDB: Largest compute 3084 load 0.046255 is 14.1% of average load 0.328138 LDB: Average compute 0.011207 is 3.4% of average load 0.328138 LDB: TIME 96473.5 LOAD: AVG 0.328138 MAX 0.355669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96473.5 LOAD: AVG 0.328138 MAX 0.355669 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96473.5 LOAD: AVG 0.328138 MAX 0.345092 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96473.6 LDB: =============== DONE WITH MIGRATION ================ 96473.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49092500 214.587 28.5375 37.4193 28.5375 -158.85 -172.019 37.4193 -172.019 233.909 GPRESSURE: 49092500 228.499 -165.003 242.598 -39.3006 -28.9349 -249.85 -128.467 -160.839 118.688 PRESSAVG: 49092500 74.429 -37.1105 -21.7321 -37.1105 -23.0301 53.2867 -21.7321 53.2867 1.05045 GPRESSAVG: 49092500 76.159 -39.6443 -21.7577 -37.9279 -22.5042 52.7676 -22.063 53.7769 1.07585 TIMING: 49092500 CPU: 96474.4, 0.00925797/step Wall: 96474.4, 0.00925797/step, 2.33378 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49092500 1935.8379 10509.5625 6930.1679 91.5302 -81546.2742 683.9563 0.0000 0.0000 24250.0542 -37145.1653 308.1728 -61395.2195 -36953.6332 310.0768 96.5484 106.0842 349978.5636 17.4831 18.2435 PRESSURE: 49093000 137.296 -223.639 -423.982 -223.639 29.4887 232.88 -423.982 232.88 -338.741 GPRESSURE: 49093000 68.1327 -168.142 -327.522 -221.932 225.765 111.985 -335.638 402.983 -397.602 PRESSAVG: 49093000 23.2467 -45.4665 5.94492 -45.4665 20.7399 29.473 5.94492 29.473 5.08803 GPRESSAVG: 49093000 23.0353 -44.4535 5.73133 -47.9881 21.7547 31.6476 8.49926 27.2644 5.45592 TIMING: 49093000 CPU: 96479, 0.00925776/step Wall: 96479, 0.00925776/step, 2.33244 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49093000 1893.7444 10433.2085 6858.9494 83.9441 -81737.0693 702.1438 0.0000 0.0000 24357.5051 -37407.5741 309.5383 -61765.0792 -37232.6058 309.1394 -57.3189 -34.5680 350335.2435 16.3582 16.7487 PRESSURE: 49093500 98.466 -32.3186 4.42003 -32.3186 -31.3721 51.3017 4.42003 51.3017 -196.734 GPRESSURE: 49093500 134.771 -22.9232 -27.469 22.5852 48.9499 -13.8478 13.8874 231.039 -226.878 PRESSAVG: 49093500 43.6081 18.9575 35.3342 18.9575 -77.8948 10.593 35.3342 10.593 1.5383 GPRESSAVG: 49093500 43.1504 19.3766 35.8462 17.1175 -78.4881 10.9226 33.2405 11.4474 1.62344 TIMING: 49093500 CPU: 96483.7, 0.00924299/step Wall: 96483.7, 0.00924299/step, 2.32744 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49093500 1898.9088 10326.1913 6899.8222 84.0112 -81697.8494 653.5466 0.0000 0.0000 24520.2063 -37315.1630 311.6060 -61835.3693 -37139.5521 309.2113 -43.2134 -14.3856 350202.7574 -10.9161 -11.2381 LDB: ============= START OF LOAD BALANCING ============== 96488 LDB: ============== END OF LOAD BALANCING =============== 96488 LDB: =============== DONE WITH MIGRATION ================ 96488 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96488.4 LDB: Largest compute 3084 load 0.044271 is 13.5% of average load 0.328528 LDB: Average compute 0.011192 is 3.4% of average load 0.328528 LDB: TIME 96488.4 LOAD: AVG 0.328528 MAX 0.356331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96488.4 LOAD: AVG 0.328528 MAX 0.356331 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96488.4 LOAD: AVG 0.328528 MAX 0.346295 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96488.4 LDB: =============== DONE WITH MIGRATION ================ 96488.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49094000 93.1328 204.315 -67.9423 204.315 -103.619 -238.431 -67.9423 -238.431 289.272 GPRESSURE: 49094000 161.171 197.43 -6.45332 172.867 96.0408 -273.733 -69.2726 -119.423 155.315 PRESSAVG: 49094000 33.8172 -36.8676 -0.515128 -36.8676 -61.2639 9.8002 -0.515128 9.8002 16.8426 GPRESSAVG: 49094000 34.3923 -37.5661 0.321644 -33.1536 -60.7993 9.89218 -0.756506 10.2077 17.3327 TIMING: 49094000 CPU: 96488.3, 0.00927565/step Wall: 96488.3, 0.00927565/step, 2.33437 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49094000 1884.6799 10552.6210 6888.4271 88.0957 -81650.4338 711.9525 0.0000 0.0000 24551.2135 -36973.4441 312.0000 -61524.6577 -36799.1851 310.4589 92.9287 137.5088 350345.7682 -3.5347 -3.0247 PRESSURE: 49094500 -232.782 21.1348 -140.477 21.1348 -234.978 -201.632 -140.477 -201.632 -427.488 GPRESSURE: 49094500 -173.586 245.935 -160.665 18.3335 -180.736 -129.582 -56.2915 -139.936 -487.399 PRESSAVG: 49094500 76.6432 2.47639 -2.05742 2.47639 -25.2219 39.4839 -2.05742 39.4839 0.693577 GPRESSAVG: 49094500 76.7186 2.78756 -1.81207 -0.197571 -25.4603 40.2022 -3.80657 37.2187 -0.359867 TIMING: 49094500 CPU: 96492.9, 0.009235/step Wall: 96492.9, 0.009235/step, 2.32286 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49094500 1888.5646 10456.7343 6872.4832 84.7924 -81434.8908 629.3449 0.0000 0.0000 24515.3763 -36987.5951 311.5446 -61502.9714 -36815.3201 311.5490 -298.4157 -280.5739 350932.8834 17.3716 16.9661 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 -173.664 -91.7474 -11.4675 -91.7474 -420.489 25.4398 -11.4675 25.4398 -99.8237 GPRESSURE: 49095000 -263.39 -63.1457 -175.548 -133.588 -358.532 41.1641 -47.6089 218.495 -43.4088 PRESSAVG: 49095000 37.712 61.6168 -79.5949 61.6168 -55.8349 -26.142 -79.5949 -26.142 3.4695 GPRESSAVG: 49095000 34.7042 60.2487 -79.1354 63.9516 -55.5134 -27.0009 -78.3657 -23.3795 4.03052 TIMING: 49095000 CPU: 96497.5, 0.00926356/step Wall: 96497.5, 0.00926356/step, 2.32876 hours remaining, 3950.980469 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: 49095000 1848.9873 10534.6481 6888.7356 87.9862 -81305.1891 492.7965 0.0000 0.0000 24682.3201 -36769.7154 313.6661 -61452.0354 -36589.4877 310.8273 -231.3257 -221.7771 351169.9972 -4.8845 -5.5929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49095000 LDB: ============= START OF LOAD BALANCING ============== 96502.8 LDB: ============== END OF LOAD BALANCING =============== 96502.8 LDB: =============== DONE WITH MIGRATION ================ 96502.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96503.1 LDB: Largest compute 3083 load 0.046255 is 14.1% of average load 0.327416 LDB: Average compute 0.011179 is 3.4% of average load 0.327416 LDB: TIME 96503.1 LOAD: AVG 0.327416 MAX 0.353109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96503.1 LOAD: AVG 0.327416 MAX 0.353109 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96503.1 LOAD: AVG 0.327416 MAX 0.345124 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96503.2 LDB: =============== DONE WITH MIGRATION ================ 96503.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49095500 -174.743 -47.2046 54.2002 -47.2046 225.552 327.005 54.2002 327.005 39.4875 GPRESSURE: 49095500 -165.643 96.0924 39.5778 -59.4276 393.184 344.11 -183.848 469.607 -102.313 PRESSAVG: 49095500 98.0043 -9.54724 -4.80668 -9.54724 -18.0392 6.18609 -4.80668 6.18609 25.9364 GPRESSAVG: 49095500 99.8765 -9.14507 -3.92405 -8.81549 -18.8111 6.41352 -7.24028 5.42122 23.9378 TIMING: 49095500 CPU: 96502.2, 0.00924535/step Wall: 96502.2, 0.00924535/step, 2.32289 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49095500 1891.7852 10526.8671 6913.3239 97.0543 -81384.5355 723.6296 0.0000 0.0000 24400.7022 -36831.1732 310.0873 -61231.8754 -36656.4832 311.9013 30.0988 41.7427 352095.9705 35.3005 35.0011 PRESSURE: 49096000 -183.541 54.4529 -132.794 54.4529 117.789 -291.083 -132.794 -291.083 318.671 GPRESSURE: 49096000 -180.84 234.096 -164.191 96.3294 69.0493 -223.309 -129.976 -231.001 402.527 PRESSAVG: 49096000 -41.0247 36.3291 10.4455 36.3291 -15.8392 -19.3427 10.4455 -19.3427 2.01095 GPRESSAVG: 49096000 -42.0752 38.4331 10.0474 36.2099 -14.5976 -19.8288 11.2114 -19.1865 3.85226 TIMING: 49096000 CPU: 96506.8, 0.00924054/step Wall: 96506.8, 0.00924054/step, 2.3204 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49096000 1890.0967 10444.5009 6943.2884 93.1328 -81255.2696 702.7175 0.0000 0.0000 24467.4622 -36714.0711 310.9357 -61181.5333 -36534.4092 311.9078 84.3060 96.9121 352399.3387 -18.2843 -17.6068 PRESSURE: 49096500 427.999 33.7592 -154.941 33.7592 20.5838 -136.625 -154.941 -136.625 928.667 GPRESSURE: 49096500 462.037 23.9162 -154.642 181.401 275.358 -68.4962 -119.68 -202.508 716.565 PRESSAVG: 49096500 0.432091 24.6454 4.98205 24.6454 -23.0391 -51.3315 4.98205 -51.3315 40.2915 GPRESSAVG: 49096500 2.46058 23.7967 4.01269 25.6506 -23.4967 -49.1677 6.40319 -51.9199 38.8627 TIMING: 49096500 CPU: 96511.4, 0.00921559/step Wall: 96511.4, 0.00921559/step, 2.31286 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49096500 1837.4562 10449.4431 6910.8782 77.1706 -81460.7725 804.8405 0.0000 0.0000 24515.7610 -36865.2228 311.5495 -61380.9838 -36682.0603 310.7044 459.0832 484.6534 351242.3070 5.8948 5.9422 LDB: ============= START OF LOAD BALANCING ============== 96517.6 LDB: ============== END OF LOAD BALANCING =============== 96517.6 LDB: =============== DONE WITH MIGRATION ================ 96517.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96517.9 LDB: Largest compute 3084 load 0.042021 is 12.8% of average load 0.328721 LDB: Average compute 0.011192 is 3.4% of average load 0.328721 LDB: TIME 96517.9 LOAD: AVG 0.328721 MAX 0.355921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96517.9 LOAD: AVG 0.328721 MAX 0.355921 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96517.9 LOAD: AVG 0.328721 MAX 0.346501 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96517.9 LDB: =============== DONE WITH MIGRATION ================ 96517.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49097000 -176.48 -201.585 131.515 -201.585 -58.7376 -134.292 131.515 -134.292 649.343 GPRESSURE: 49097000 -205.802 -204.69 -14.3413 -305.814 -19.4839 -143.161 174.999 -34.1808 710.679 PRESSAVG: 49097000 46.7371 -0.0143614 -42.1988 -0.0143614 5.02291 -36.5282 -42.1988 -36.5282 28.5047 GPRESSAVG: 49097000 46.1881 -1.06265 -44.0455 -0.665575 3.27861 -36.9128 -42.1454 -37.1925 28.561 TIMING: 49097000 CPU: 96516, 0.0092725/step Wall: 96516, 0.0092725/step, 2.32585 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49097000 1865.4091 10474.9858 6893.2196 81.6573 -81348.7713 725.6563 0.0000 0.0000 24410.8948 -36896.9484 310.2168 -61307.8432 -36724.7633 310.8179 138.0416 161.7976 350734.3035 26.7549 26.0092 PRESSURE: 49097500 59.0181 16.598 66.4847 16.598 -305.171 65.1562 66.4847 65.1562 -13.4264 GPRESSURE: 49097500 99.7504 -2.34567 114.802 65.8259 -174.077 53.0579 -29.237 -121.351 -149.493 PRESSAVG: 49097500 -15.3507 2.78024 -4.02963 2.78024 -10.5546 -8.01718 -4.02963 -8.01718 2.70915 GPRESSAVG: 49097500 -15.3848 3.04907 -4.37726 2.7817 -10.2963 -8.21964 -2.64707 -7.96469 3.09101 TIMING: 49097500 CPU: 96520.6, 0.00922752/step Wall: 96520.6, 0.00922752/step, 2.31329 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49097500 1915.7305 10420.5564 6861.5685 92.0431 -81511.0633 825.0211 0.0000 0.0000 24280.5193 -37115.6243 308.5600 -61396.1436 -36937.2548 310.8632 -86.5265 -74.6064 351912.1699 -7.7320 -7.5301 PRESSURE: 49098000 -471.181 -229.682 -451.368 -229.682 -38.6094 88.3428 -451.368 88.3428 94.4701 GPRESSURE: 49098000 -401.757 -105.829 -514.752 -157.042 -56.996 36.0907 -322.652 217.439 155.618 PRESSAVG: 49098000 -43.4634 -0.480599 -20.129 -0.480599 59.6909 10.0023 -20.129 10.0023 10.974 GPRESSAVG: 49098000 -40.48 -0.0296705 -21.3981 -1.05622 58.3526 9.12883 -19.2814 10.3695 11.6244 TIMING: 49098000 CPU: 96525.3, 0.00923042/step Wall: 96525.3, 0.00923042/step, 2.31273 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49098000 1893.4222 10413.9445 6864.0804 93.7603 -81111.4461 453.2340 0.0000 0.0000 24182.5662 -37210.4386 307.3152 -61393.0047 -37025.2239 309.7420 -138.4401 -101.0450 352207.6080 9.0672 9.8324 PRESSURE: 49098500 -187.214 130.674 19.9855 130.674 100.01 -62.9836 19.9855 -62.9836 -217.047 GPRESSURE: 49098500 -70.1231 -172.194 -70.1612 111.085 151.025 35.3992 -162.886 -208.898 -287.025 PRESSAVG: 49098500 -40.4029 39.8661 3.15443 39.8661 -10.4699 -104.779 3.15443 -104.779 -21.1041 GPRESSAVG: 49098500 -41.736 38.5726 3.69109 38.515 -10.1349 -104.628 2.89755 -104.537 -19.3543 TIMING: 49098500 CPU: 96529.9, 0.00919235/step Wall: 96529.9, 0.00919234/step, 2.30192 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49098500 1967.5775 10477.0754 6804.5107 102.8004 -81684.7989 807.0267 0.0000 0.0000 24657.9318 -36867.8764 313.3562 -61525.8082 -36678.5694 310.2190 -101.4173 -68.7076 351308.0903 -23.9923 -23.7418 LDB: ============= START OF LOAD BALANCING ============== 96532.3 LDB: ============== END OF LOAD BALANCING =============== 96532.3 LDB: =============== DONE WITH MIGRATION ================ 96532.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96532.7 LDB: Largest compute 3084 load 0.042665 is 13.0% of average load 0.328759 LDB: Average compute 0.011220 is 3.4% of average load 0.328759 LDB: TIME 96532.7 LOAD: AVG 0.328759 MAX 0.351317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96532.7 LOAD: AVG 0.328759 MAX 0.351317 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96532.7 LOAD: AVG 0.328759 MAX 0.346601 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96532.7 LDB: =============== DONE WITH MIGRATION ================ 96532.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49099000 -297.745 96.3288 223.731 96.3288 -515.583 -258.243 223.731 -258.243 272.159 GPRESSURE: 49099000 -234.345 245.743 231.171 231.004 -472.443 -156.296 291.944 -287.873 199.933 PRESSAVG: 49099000 19.6022 28.8938 -18.4855 28.8938 1.18622 -42.7175 -18.4855 -42.7175 -9.9692 GPRESSAVG: 49099000 19.0579 28.4037 -19.9157 29.9201 0.322323 -41.6341 -19.3029 -44.4876 -10.6287 TIMING: 49099000 CPU: 96534.5, 0.00930008/step Wall: 96534.5, 0.00930008/step, 2.3276 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49099000 1944.9556 10469.5266 6864.0783 95.6511 -81472.5519 728.2270 0.0000 0.0000 24418.9935 -36951.1199 310.3197 -61370.1134 -36783.4422 311.6117 -180.3896 -168.9514 350255.5106 3.6064 2.9172 PRESSURE: 49099500 20.81 -312.632 -290.326 -312.632 54.3817 171.53 -290.326 171.53 451.288 GPRESSURE: 49099500 104.228 -209.812 -353.62 -193.659 44.9141 162.837 -70.5266 178.887 404.852 PRESSAVG: 49099500 -0.983063 0.928803 17.0431 0.928803 21.7015 -50.9807 17.0431 -50.9807 3.64886 GPRESSAVG: 49099500 -1.05517 1.72209 14.8857 -0.833072 21.0825 -51.4945 17.8521 -48.2779 3.58208 TIMING: 49099500 CPU: 96539.1, 0.00920011/step Wall: 96539.1, 0.00920011/step, 2.30131 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49099500 1887.3928 10434.8068 6894.8378 94.8686 -81563.4514 822.6712 0.0000 0.0000 24493.6469 -36935.2274 311.2685 -61428.8742 -36758.8289 310.2730 175.4932 184.6646 351912.4554 8.1224 7.8698 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 -212.541 -74.4209 414.96 -74.4209 16.6421 347.103 414.96 347.103 -315.74 GPRESSURE: 49100000 -172.871 -71.2069 699.503 -136.425 61.5706 235.835 278.062 250.036 -340.795 PRESSAVG: 49100000 -68.2517 3.32851 23.55 3.32851 -31.1883 -11.7938 23.55 -11.7938 1.16606 GPRESSAVG: 49100000 -67.5309 2.46113 23.2545 2.5016 -30.601 -12.7125 23.5528 -13.2667 0.97009 TIMING: 49100000 CPU: 96543.7, 0.00921614/step Wall: 96543.7, 0.00921614/step, 2.30404 hours remaining, 3950.980469 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: 49100000 1933.8057 10521.1624 6883.9760 90.4925 -81471.8523 626.4394 0.0000 0.0000 24358.3795 -37057.5967 309.5495 -61415.9762 -36885.5709 310.9742 -170.5463 -150.6984 350649.3242 -32.7580 -32.3873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49100000 LDB: ============= START OF LOAD BALANCING ============== 96547.1 LDB: ============== END OF LOAD BALANCING =============== 96547.1 LDB: =============== DONE WITH MIGRATION ================ 96547.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96547.5 LDB: Largest compute 3083 load 0.045140 is 13.7% of average load 0.328770 LDB: Average compute 0.011214 is 3.4% of average load 0.328770 LDB: TIME 96547.5 LOAD: AVG 0.32877 MAX 0.356388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96547.5 LOAD: AVG 0.32877 MAX 0.356388 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96547.5 LOAD: AVG 0.32877 MAX 0.346599 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96547.5 LDB: =============== DONE WITH MIGRATION ================ 96547.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49100500 -181.992 -32.4858 135.832 -32.4858 -36.2306 261.879 135.832 261.879 391.551 GPRESSURE: 49100500 -172.251 164.179 121.393 40.3072 76.7795 2.89128 333.716 242.156 319.414 PRESSAVG: 49100500 -64.5419 12.1388 -14.1117 12.1388 91.8471 -46.1323 -14.1117 -46.1323 20.4352 GPRESSAVG: 49100500 -63.1042 12.4878 -15.0715 10.8934 94.3374 -46.8494 -15.7231 -42.7213 22.336 TIMING: 49100500 CPU: 96548.3, 0.0092361/step Wall: 96548.3, 0.0092361/step, 2.30774 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49100500 1860.0466 10369.0957 6830.3866 85.8123 -81399.1963 655.0445 0.0000 0.0000 24427.2508 -37171.5596 310.4247 -61598.8105 -36993.5347 310.6464 57.7760 74.6476 351757.2743 15.9134 17.8564 PRESSURE: 49101000 214.843 -108.614 231.562 -108.614 230.638 368.928 231.562 368.928 24.165 GPRESSURE: 49101000 240.835 -69.0031 291.163 -144.318 335.075 153.379 135.172 266.847 -48.7565 PRESSAVG: 49101000 -65.1917 34.4189 -44.854 34.4189 25.6004 -23.5241 -44.854 -23.5241 0.00884543 GPRESSAVG: 49101000 -66.5566 33.4915 -44.6482 34.3296 26.6495 -25.3473 -44.4445 -22.8194 -1.29688 TIMING: 49101000 CPU: 96552.9, 0.0091845/step Wall: 96552.9, 0.0091845/step, 2.29357 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49101000 1869.0786 10430.3786 6896.1825 95.7090 -81298.9629 465.3527 0.0000 0.0000 24624.8572 -36917.4043 312.9359 -61542.2615 -36741.9514 309.8912 156.5487 175.7178 349742.3064 -13.1941 -13.7346 PRESSURE: 49101500 44.6599 -78.3761 -166.632 -78.3761 438.98 158.775 -166.632 158.775 654.549 GPRESSURE: 49101500 145.857 21.8157 -213.174 -62.8501 365.338 88.8688 -267.239 164.066 610.706 PRESSAVG: 49101500 -80.8374 35.2435 -88.6496 35.2435 99.8319 37.8607 -88.6496 37.8607 4.21413 GPRESSAVG: 49101500 -78.9663 36.155 -89.3101 32.9746 98.2192 38.7515 -89.9538 35.5612 3.64404 TIMING: 49101500 CPU: 96557.6, 0.00924174/step Wall: 96557.6, 0.00924174/step, 2.30659 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49101500 1892.2741 10556.0921 6922.9039 90.7219 -81578.7998 743.5942 0.0000 0.0000 24456.4752 -36916.7384 310.7961 -61373.2136 -36737.7081 310.9883 379.3965 373.9672 349980.6773 7.7362 7.6323 LDB: ============= START OF LOAD BALANCING ============== 96561.9 LDB: ============== END OF LOAD BALANCING =============== 96561.9 LDB: =============== DONE WITH MIGRATION ================ 96561.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96562.2 LDB: Largest compute 454 load 0.048136 is 14.6% of average load 0.329102 LDB: Average compute 0.011249 is 3.4% of average load 0.329102 LDB: TIME 96562.2 LOAD: AVG 0.329102 MAX 0.35431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96562.2 LOAD: AVG 0.329102 MAX 0.35431 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96562.2 LOAD: AVG 0.329102 MAX 0.346976 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96562.2 LDB: =============== DONE WITH MIGRATION ================ 96562.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49102000 -443.614 151.888 127.777 151.888 -49.3752 -190.565 127.777 -190.565 250.782 GPRESSURE: 49102000 -428.982 58.1654 176.522 159.78 -75.2436 -233.049 73.046 -177.753 303.633 PRESSAVG: 49102000 -66.6574 43.4883 35.539 43.4883 13.9506 -25.5512 35.539 -25.5512 14.5317 GPRESSAVG: 49102000 -66.5188 41.3904 36.0616 43.4326 14.7247 -27.2012 35.0021 -24.9967 14.5387 TIMING: 49102000 CPU: 96562.2, 0.00931473/step Wall: 96562.2, 0.00931473/step, 2.32351 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49102000 1878.4245 10305.8445 6871.1519 111.7245 -81347.7840 533.8588 0.0000 0.0000 24469.0585 -37177.7213 310.9560 -61646.7798 -37003.7548 310.1766 -80.7358 -66.8644 349504.5985 -12.7250 -12.4185 PRESSURE: 49102500 -189.354 221.727 -12.2224 221.727 -418.786 -3.8978 -12.2224 -3.8978 221.125 GPRESSURE: 49102500 -219.09 134.701 -31.7811 227.181 -298.81 -111.997 -48.0335 90.7892 198.454 PRESSAVG: 49102500 -83.1196 54.174 -16.5286 54.174 19.0865 58.6779 -16.5286 58.6779 -21.8827 GPRESSAVG: 49102500 -81.5933 55.4766 -14.8647 54.3188 19.7649 59.1056 -16.6586 58.395 -22.8534 TIMING: 49102500 CPU: 96566.8, 0.00924844/step Wall: 96566.8, 0.00924844/step, 2.30569 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49102500 1919.5132 10410.6521 6867.1016 83.9768 -81348.6163 559.0266 0.0000 0.0000 24315.0764 -37193.2696 308.9992 -61508.3460 -37017.6148 309.6504 -129.0050 -106.4818 350753.7383 -28.6386 -28.2272 PRESSURE: 49103000 528.508 122.298 -136.422 122.298 -504.096 -133.877 -136.422 -133.877 172.607 GPRESSURE: 49103000 572.423 126.018 8.13495 42.1023 -367.175 -192.784 -20.1519 15.5666 65.6333 PRESSAVG: 49103000 -7.57461 68.5059 16.1633 68.5059 -0.289019 17.5852 16.1633 17.5852 -0.0154951 GPRESSAVG: 49103000 -7.60186 68.5298 14.6245 68.1711 -1.59958 18.412 13.9579 15.6556 1.52703 TIMING: 49103000 CPU: 96571.5, 0.00923817/step Wall: 96571.5, 0.00923817/step, 2.30184 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49103000 1900.2103 10570.4831 6895.7775 83.9479 -81647.2239 778.0111 0.0000 0.0000 24434.1136 -36984.6806 310.5119 -61418.7942 -36814.3058 309.3789 65.6729 90.2937 350596.9489 -2.6264 -2.5581 LDB: ============= START OF LOAD BALANCING ============== 96576.7 LDB: ============== END OF LOAD BALANCING =============== 96576.7 LDB: =============== DONE WITH MIGRATION ================ 96576.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96577.1 LDB: Largest compute 3083 load 0.045260 is 13.8% of average load 0.329073 LDB: Average compute 0.011249 is 3.4% of average load 0.329073 LDB: TIME 96577.1 LOAD: AVG 0.329073 MAX 0.351988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96577.1 LOAD: AVG 0.329073 MAX 0.351988 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96577.1 LOAD: AVG 0.329073 MAX 0.344842 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96577.1 LDB: =============== DONE WITH MIGRATION ================ 96577.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49103500 -34.8268 339.328 74.3676 339.328 43.9319 -152.473 74.3676 -152.473 262.685 GPRESSURE: 49103500 121.093 373.512 155.889 359.813 38.912 -90.8324 114.846 44.2158 180.799 PRESSAVG: 49103500 18.792 96.4464 96.5664 96.4464 6.46138 57.7171 96.5664 57.7171 -10.9317 GPRESSAVG: 49103500 20.9517 94.8543 96.293 96.1306 8.42863 58.5154 97.1958 58.5726 -13.3678 TIMING: 49103500 CPU: 96576.1, 0.00929226/step Wall: 96576.1, 0.00929226/step, 2.31403 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49103500 1950.1230 10380.2443 6855.1910 94.5009 -81565.6358 718.0736 0.0000 0.0000 24360.9562 -37206.5469 309.5822 -61567.5031 -37037.2281 310.5719 90.5966 113.6014 349334.7781 4.7739 5.3375 PRESSURE: 49104000 -13.9055 -23.5763 -153.78 -23.5763 -305.677 68.9705 -153.78 68.9705 -183.04 GPRESSURE: 49104000 -64.4502 36.3662 -140.37 -58.8443 -371.102 12.6882 -113.302 194.112 -54.0126 PRESSAVG: 49104000 35.5322 59.422 58.049 59.422 8.05435 61.7853 58.049 61.7853 35.7967 GPRESSAVG: 49104000 34.1877 59.4586 56.7588 60.863 10.1015 63.5591 59.2807 61.975 35.8779 TIMING: 49104000 CPU: 96580.8, 0.00932111/step Wall: 96580.8, 0.00932111/step, 2.31992 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49104000 1956.2139 10604.7232 6821.1867 91.3932 -81507.1704 722.4144 0.0000 0.0000 24476.3458 -36834.8933 311.0486 -61311.2391 -36651.3985 310.8822 -167.5407 -163.1882 350573.6100 26.4611 26.7224 PRESSURE: 49104500 -11.0522 -171.917 60.3871 -171.917 227.164 66.0053 60.3871 66.0053 176.521 GPRESSURE: 49104500 172.034 -206.347 111.156 -351.178 127.538 188.955 180.024 150.652 116.869 PRESSAVG: 49104500 65.3318 50.0334 53.2346 50.0334 -44.1647 58.2944 53.2346 58.2944 13.0017 GPRESSAVG: 49104500 67.9851 50.2844 53.1479 48.8584 -48.1838 58.3264 50.4707 55.867 14.9049 TIMING: 49104500 CPU: 96585.4, 0.00933104/step Wall: 96585.4, 0.00933104/step, 2.3211 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49104500 1921.0238 10439.8111 6867.7201 82.8160 -81365.4977 572.8470 0.0000 0.0000 24443.5464 -37037.7333 310.6318 -61481.2797 -36863.5186 310.7907 130.8776 138.8137 349805.3746 11.3896 11.5687 LDB: ============= START OF LOAD BALANCING ============== 96591.6 LDB: ============== END OF LOAD BALANCING =============== 96591.6 LDB: =============== DONE WITH MIGRATION ================ 96591.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96592 LDB: Largest compute 3084 load 0.044219 is 13.4% of average load 0.329788 LDB: Average compute 0.011255 is 3.4% of average load 0.329788 LDB: TIME 96592 LOAD: AVG 0.329788 MAX 0.352431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96592 LOAD: AVG 0.329788 MAX 0.352431 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96592 LOAD: AVG 0.329788 MAX 0.347199 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96592 LDB: =============== DONE WITH MIGRATION ================ 96592 Info: useSync: 1 useProxySync: 0 PRESSURE: 49105000 -49.1878 -102.771 3.67519 -102.771 -125.345 -109.959 3.67519 -109.959 -718.188 GPRESSURE: 49105000 -29.0199 -126.836 13.4673 -278.334 -12.3413 -137.926 -160.77 84.8197 -776.594 PRESSAVG: 49105000 -5.37115 40.8602 -17.7365 40.8602 63.6255 -20.0027 -17.7365 -20.0027 -32.3126 GPRESSAVG: 49105000 -6.19523 40.7698 -14.9391 41.6878 63.5585 -18.3634 -18.8478 -18.7021 -31.3117 TIMING: 49105000 CPU: 96590.1, 0.00934071/step Wall: 96590.1, 0.00934071/step, 2.3222 hours remaining, 3950.980469 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: 49105000 1977.7807 10386.8365 6874.6186 86.1480 -81360.1525 515.8147 0.0000 0.0000 24670.1897 -36848.7643 313.5120 -61518.9540 -36664.3862 310.6711 -297.5737 -272.6516 349985.5036 8.6472 8.6839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49105000 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: 49105500 -44.5198 57.2201 -141.208 57.2201 -271.308 -420.866 -141.208 -420.866 184.231 GPRESSURE: 49105500 117.136 139.381 -78.4009 32.2832 -159.464 -326.273 -51.4932 -492.248 -2.37133 PRESSAVG: 49105500 20.9451 -12.9544 3.77974 -12.9544 -55.6099 3.56942 3.77974 3.56942 15.0619 GPRESSAVG: 49105500 22.433 -12.2665 3.35156 -13.9018 -55.6232 1.9019 2.20637 2.47562 15.5371 TIMING: 49105500 CPU: 96594.7, 0.00927288/step Wall: 96594.7, 0.00927288/step, 2.30405 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49105500 1910.4627 10414.1736 6885.5037 91.0242 -81545.0143 600.7723 0.0000 0.0000 24561.8240 -37081.2540 312.1349 -61643.0780 -36904.1554 310.6357 -43.8657 -14.8998 351011.1361 -6.5343 -5.8844 PRESSURE: 49106000 72.1996 -64.402 77.7108 -64.402 -510.267 -102.856 77.7108 -102.856 -36.5365 GPRESSURE: 49106000 181.635 122.691 102.639 23.6719 -294.676 113.04 346.388 -289.977 -276.312 PRESSAVG: 49106000 42.4888 20.1304 -13.1071 20.1304 -11.3923 -3.06411 -13.1071 -3.06411 30.277 GPRESSAVG: 49106000 40.5144 20.8239 -12.5168 21.8396 -13.5786 -3.81948 -11.0308 -2.73889 30.7356 TIMING: 49106000 CPU: 96599.4, 0.00924621/step Wall: 96599.4, 0.00924621/step, 2.29614 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49106000 1912.1507 10441.9100 6774.3848 96.3902 -81163.8988 489.0700 0.0000 0.0000 24571.1884 -36878.8047 312.2539 -61449.9931 -36699.1182 311.1085 -158.2013 -129.7844 351235.5784 20.4578 19.2238 PRESSURE: 49106500 -45.6476 -95.4323 -100.687 -95.4323 13.7751 -51.619 -100.687 -51.619 -51.8221 GPRESSURE: 49106500 -7.33172 -0.0561419 -125.096 -35.9327 85.5626 -76.5572 160.51 141.83 -53.8631 PRESSAVG: 49106500 32.8814 18.7683 3.38287 18.7683 -22.9954 -42.6478 3.38287 -42.6478 -16.0655 GPRESSAVG: 49106500 33.6065 20.6323 4.16284 15.7899 -22.9124 -43.0717 3.19874 -44.0521 -15.3899 TIMING: 49106500 CPU: 96604, 0.00925724/step Wall: 96604, 0.00925724/step, 2.2976 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49106500 1906.7813 10504.5876 6903.0115 91.7950 -81122.0880 383.7306 0.0000 0.0000 24374.8649 -36957.3170 309.7590 -61332.1819 -36786.2964 311.0310 -27.8982 8.1226 351118.9623 -2.0598 -1.5653 LDB: ============= START OF LOAD BALANCING ============== 96606.4 LDB: ============== END OF LOAD BALANCING =============== 96606.4 LDB: =============== DONE WITH MIGRATION ================ 96606.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96606.8 LDB: Largest compute 3083 load 0.045681 is 13.9% of average load 0.329130 LDB: Average compute 0.011225 is 3.4% of average load 0.329130 LDB: TIME 96606.8 LOAD: AVG 0.32913 MAX 0.354136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96606.8 LOAD: AVG 0.32913 MAX 0.354136 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96606.8 LOAD: AVG 0.32913 MAX 0.347024 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96606.8 LDB: =============== DONE WITH MIGRATION ================ 96606.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49107000 189.223 -234.983 -108.802 -234.983 -127.113 -20.7192 -108.802 -20.7192 169.178 GPRESSURE: 49107000 185.899 -191.793 18.8299 -4.9993 -15.7526 -115.27 -157.912 30.8548 117.247 PRESSAVG: 49107000 -88.3717 -7.90347 25.7304 -7.90347 0.318878 25.5321 25.7304 25.5321 5.68827 GPRESSAVG: 49107000 -88.0733 -8.33978 25.8758 -6.52577 2.22872 25.4702 27.7222 24.7779 5.40558 TIMING: 49107000 CPU: 96608.7, 0.00934907/step Wall: 96608.7, 0.00934907/step, 2.31909 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49107000 1911.8696 10521.5756 6854.6202 89.0785 -81272.4815 470.4995 0.0000 0.0000 24489.3948 -36935.4434 311.2144 -61424.8381 -36760.8590 310.3444 77.0963 95.7978 349879.2388 -27.4548 -26.8130 PRESSURE: 49107500 182.062 55.7723 50.3748 55.7723 -170.489 -26.4646 50.3748 -26.4646 -744.088 GPRESSURE: 49107500 338.596 59.7804 67.6156 130.286 -336.828 19.0851 67.0309 64.0465 -716.795 PRESSAVG: 49107500 25.215 3.66103 5.9509 3.66103 -22.4121 30.6448 5.9509 30.6448 -18.4007 GPRESSAVG: 49107500 24.1681 5.5645 4.19847 3.32583 -21.7169 31.6723 5.06833 32.23 -18.1831 TIMING: 49107500 CPU: 96613.3, 0.00928839/step Wall: 96613.3, 0.00928839/step, 2.30275 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49107500 1965.8805 10424.0104 6860.1580 99.4924 -81520.5041 704.7268 0.0000 0.0000 24473.5860 -36992.6501 311.0135 -61466.2360 -36806.3689 310.5811 -244.1717 -238.3426 349430.9087 -5.1993 -5.2440 PRESSURE: 49108000 128.87 -116.92 165.959 -116.92 61.6302 -277.483 165.959 -277.483 674.118 GPRESSURE: 49108000 158.376 -57.1405 5.74191 -137.975 21.8004 -419.441 37.2572 -115.678 775.01 PRESSAVG: 49108000 62.4115 0.451845 -65.117 0.451845 11.4439 51.0579 -65.117 51.0579 13.4493 GPRESSAVG: 49108000 60.3251 -0.591294 -64.6016 0.569717 11.7663 51.2984 -63.961 52.0995 14.3281 TIMING: 49108000 CPU: 96617.9, 0.00928075/step Wall: 96617.9, 0.00928075/step, 2.29956 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49108000 1866.0593 10337.5749 6882.1740 90.9887 -81395.5833 807.6076 0.0000 0.0000 24525.7186 -36885.4601 311.6760 -61411.1787 -36712.4927 310.5009 288.2061 318.3957 350447.6977 29.1015 28.8065 LDB: ============= START OF LOAD BALANCING ============== 96621.3 LDB: ============== END OF LOAD BALANCING =============== 96621.3 LDB: =============== DONE WITH MIGRATION ================ 96621.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96621.7 LDB: Largest compute 3084 load 0.042187 is 12.8% of average load 0.328918 LDB: Average compute 0.011216 is 3.4% of average load 0.328918 LDB: TIME 96621.7 LOAD: AVG 0.328918 MAX 0.355943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96621.7 LOAD: AVG 0.328918 MAX 0.355943 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96621.7 LOAD: AVG 0.328918 MAX 0.346187 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96621.7 LDB: =============== DONE WITH MIGRATION ================ 96621.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49108500 -66.3034 52.83 -12.3321 52.83 -86.3625 401.076 -12.3321 401.076 -201.332 GPRESSURE: 49108500 25.5212 247.684 62.5805 158.315 -99.8198 157.016 73.7189 254.462 -297.478 PRESSAVG: 49108500 13.0691 -49.6358 1.65743 -49.6358 1.24861 -44.6357 1.65743 -44.6357 -1.89916 GPRESSAVG: 49108500 12.91 -49.5236 3.03265 -49.2026 1.48035 -42.5355 -0.14249 -45.2544 -4.19673 TIMING: 49108500 CPU: 96622.6, 0.00930606/step Wall: 96622.6, 0.00930606/step, 2.30454 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49108500 1943.3990 10426.0242 6830.9174 81.4864 -81347.5537 563.0512 0.0000 0.0000 24601.7644 -36900.9111 312.6424 -61502.6755 -36721.4310 310.2828 -117.9994 -123.9255 351137.4887 4.1395 3.3979 PRESSURE: 49109000 -41.0645 357.414 -504.301 357.414 -187.582 30.5703 -504.301 30.5703 261.558 GPRESSURE: 49109000 63.0593 379.77 -402.476 321.299 -155.375 67.4434 -335.569 -158.616 193.679 PRESSAVG: 49109000 71.4926 -9.35955 -6.66892 -9.35955 -88.7821 3.20193 -6.66892 3.20193 13.7391 GPRESSAVG: 49109000 70.6963 -9.63544 -5.53361 -7.2698 -89.0324 5.02345 -4.41887 2.71239 13.8191 TIMING: 49109000 CPU: 96627.3, 0.00938462/step Wall: 96627.3, 0.00938462/step, 2.32269 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49109000 1921.3477 10476.5382 6861.3479 83.3337 -81455.5270 703.6093 0.0000 0.0000 24466.5896 -36942.7606 310.9246 -61409.3502 -36778.6765 310.6815 10.9704 33.7878 350052.1207 -1.1834 -1.5057 PRESSURE: 49109500 -391.268 -117.886 195.036 -117.886 -195.707 -135.159 195.036 -135.159 -60.0708 GPRESSURE: 49109500 -329.458 -110.148 162.931 13.9732 -135.319 -46.6187 142.267 -216.319 -131.876 PRESSAVG: 49109500 -3.14363 15.5289 37.9829 15.5289 36.9283 63.5081 37.9829 63.5081 -3.07595 GPRESSAVG: 49109500 -2.69724 16.1673 39.1369 16.4918 38.3433 63.0088 38.1845 64.9536 -3.29482 TIMING: 49109500 CPU: 96632, 0.00936506/step Wall: 96632, 0.00936506/step, 2.31655 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49109500 1909.0001 10404.6093 6889.0647 88.3168 -81622.4414 856.0058 0.0000 0.0000 24290.1251 -37185.3195 308.6821 -61475.4446 -37001.5906 309.3956 -215.6820 -198.8841 350806.7489 10.2362 10.7838 LDB: ============= START OF LOAD BALANCING ============== 96636.3 LDB: ============== END OF LOAD BALANCING =============== 96636.3 LDB: =============== DONE WITH MIGRATION ================ 96636.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96636.7 LDB: Largest compute 3084 load 0.042976 is 13.0% of average load 0.329647 LDB: Average compute 0.011216 is 3.4% of average load 0.329647 LDB: TIME 96636.7 LOAD: AVG 0.329647 MAX 0.366318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96636.7 LOAD: AVG 0.329647 MAX 0.366318 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96636.7 LOAD: AVG 0.329647 MAX 0.347218 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96636.7 LDB: =============== DONE WITH MIGRATION ================ 96636.7 Info: useSync: 1 useProxySync: 0 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 253.631 40.0432 138.089 40.0432 74.1987 222.364 138.089 222.364 -279.799 GPRESSURE: 49110000 289.906 97.4055 211.403 60.2324 -5.02762 363.75 184.865 166.981 -187.59 PRESSAVG: 49110000 4.44205 35.9183 9.638 35.9183 -4.48628 4.63247 9.638 4.63247 18.7737 GPRESSAVG: 49110000 4.75406 36.1266 9.5901 36.3673 -5.35996 5.16693 9.24847 5.30822 20.0848 TIMING: 49110000 CPU: 96636.7, 0.00943358/step Wall: 96636.7, 0.00943358/step, 2.33219 hours remaining, 3950.980469 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: 49110000 1886.4280 10603.7609 6854.5779 78.6011 -81393.2858 517.2270 0.0000 0.0000 24436.0486 -37016.6423 310.5365 -61452.6909 -36844.7969 309.9375 16.0102 32.4293 348694.4181 6.2432 6.4930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49110000 PRESSURE: 49110500 465.048 184.892 -173.254 184.892 -7.93158 191.959 -173.254 191.959 335.608 GPRESSURE: 49110500 436.801 53.3107 -162.126 124.838 72.1215 27.5077 -247.549 173.868 355.459 PRESSAVG: 49110500 6.76961 43.4174 -3.46497 43.4174 33.4213 -24.9988 -3.46497 -24.9988 2.18915 GPRESSAVG: 49110500 5.62476 45.4378 -2.43879 43.2759 35.9167 -28.9576 -2.69284 -24.6255 1.76516 TIMING: 49110500 CPU: 96641.3, 0.00927754/step Wall: 96641.3, 0.00927754/step, 2.29233 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49110500 1943.3116 10427.8981 6882.4499 89.3859 -81304.8121 714.2216 0.0000 0.0000 24529.3054 -36718.2396 311.7216 -61247.5449 -36540.2311 311.0843 264.2413 288.1273 351206.0311 14.1267 14.4355 PRESSURE: 49111000 -196.329 -51.8144 -128.791 -51.8144 52.778 -183.869 -128.791 -183.869 243.253 GPRESSURE: 49111000 -163.931 -60.5315 -166.706 -152.675 194.434 -275.29 -132.986 -233.853 167.49 PRESSAVG: 49111000 -76.8798 -33.0739 26.2391 -33.0739 13.3512 -22.1215 26.2391 -22.1215 6.06228 GPRESSAVG: 49111000 -74.3455 -31.6272 25.421 -31.7504 13.9339 -21.0225 26.5912 -21.8823 6.27612 TIMING: 49111000 CPU: 96645.9, 0.00923284/step Wall: 96645.9, 0.00923284/step, 2.28 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49111000 1919.4945 10411.0577 6900.9701 94.9258 -81353.2613 734.3702 0.0000 0.0000 24445.0063 -36847.4366 310.6503 -61292.4430 -36675.3196 310.9606 33.2342 65.9976 350887.7902 -19.1555 -18.0452 LDB: ============= START OF LOAD BALANCING ============== 96651.2 LDB: ============== END OF LOAD BALANCING =============== 96651.2 LDB: =============== DONE WITH MIGRATION ================ 96651.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96651.5 LDB: Largest compute 454 load 0.042966 is 13.1% of average load 0.328699 LDB: Average compute 0.011213 is 3.4% of average load 0.328699 LDB: TIME 96651.5 LOAD: AVG 0.328699 MAX 0.357757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96651.5 LOAD: AVG 0.328699 MAX 0.357757 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96651.5 LOAD: AVG 0.328699 MAX 0.346081 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96651.5 LDB: =============== DONE WITH MIGRATION ================ 96651.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49111500 -237.121 -177.185 104.726 -177.185 -16.3151 61.3262 104.726 61.3262 -236.026 GPRESSURE: 49111500 -238.43 -252.432 133.737 -175.209 46.5194 49.9229 6.22726 117.889 -242.943 PRESSAVG: 49111500 -3.58835 -40.2311 37.3077 -40.2311 19.3176 1.33359 37.3077 1.33359 5.8893 GPRESSAVG: 49111500 -4.09294 -40.6716 36.7045 -41.2365 20.4493 3.03722 37.3811 1.4964 6.86354 TIMING: 49111500 CPU: 96650.6, 0.0092451/step Wall: 96650.6, 0.0092451/step, 2.28174 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49111500 1906.1669 10540.0402 6831.0355 92.6017 -81356.8639 512.2638 0.0000 0.0000 24480.8654 -36993.8904 311.1060 -61474.7558 -36810.7253 310.8176 -163.1543 -144.9511 351515.8130 7.2062 7.7400 PRESSURE: 49112000 -44.5022 237.663 -121.085 237.663 -132.996 -145.248 -121.085 -145.248 -96.8108 GPRESSURE: 49112000 -49.2188 82.8955 -106.444 265.287 -8.52246 -75.6551 -161.186 -128.473 -160.681 PRESSAVG: 49112000 41.0064 -23.1956 59.4036 -23.1956 49.1266 11.6625 59.4036 11.6625 22.8556 GPRESSAVG: 49112000 41.4907 -22.1018 58.8383 -22.0359 49.6409 11.0694 60.9088 10.8174 23.5085 TIMING: 49112000 CPU: 96655.2, 0.0092478/step Wall: 96655.2, 0.0092478/step, 2.28112 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49112000 1987.0332 10564.7020 6884.6170 83.0326 -81498.3052 671.4853 0.0000 0.0000 24281.9495 -37025.4856 308.5782 -61307.4352 -36849.1419 310.8245 -91.4363 -72.8075 350534.7906 37.6629 38.2133 PRESSURE: 49112500 -12.4522 -305.918 155.459 -305.918 237.811 -354.207 155.459 -354.207 140.59 GPRESSURE: 49112500 -109.683 -262.344 186.996 -178.357 305.994 -339.594 277.09 -280.887 181.323 PRESSAVG: 49112500 -68.9265 42.1885 46.255 42.1885 47.8612 -13.7157 46.255 -13.7157 -19.4378 GPRESSAVG: 49112500 -68.4523 43.3907 49.7097 42.0836 48.6199 -14.8891 45.3716 -11.7158 -18.8143 TIMING: 49112500 CPU: 96659.8, 0.00919481/step Wall: 96659.8, 0.00919481/step, 2.26678 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49112500 1914.4145 10520.2761 6909.5455 82.8227 -81310.8077 557.7423 0.0000 0.0000 24507.0323 -36818.9743 311.4386 -61326.0066 -36642.1570 310.8898 121.9829 125.8779 349647.5076 -13.5010 -12.8822 LDB: ============= START OF LOAD BALANCING ============== 96665.9 LDB: ============== END OF LOAD BALANCING =============== 96665.9 LDB: =============== DONE WITH MIGRATION ================ 96665.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96666.3 LDB: Largest compute 238 load 0.042336 is 12.9% of average load 0.329027 LDB: Average compute 0.011249 is 3.4% of average load 0.329027 LDB: TIME 96666.3 LOAD: AVG 0.329027 MAX 0.348677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96666.3 LOAD: AVG 0.329027 MAX 0.348677 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96666.3 LOAD: AVG 0.329027 MAX 0.345745 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96666.3 LDB: =============== DONE WITH MIGRATION ================ 96666.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49113000 30.8137 356.8 -131.366 356.8 189.792 437.319 -131.366 437.319 213.115 GPRESSURE: 49113000 -68.8372 149.856 -169.135 453.185 421.64 383.917 -198.958 121.503 185.047 PRESSAVG: 49113000 1.14652 6.4819 60.3079 6.4819 63.4544 4.90459 60.3079 4.90459 4.44106 GPRESSAVG: 49113000 -1.46746 4.56743 60.1376 5.38978 66.1309 5.90476 60.0427 4.81154 6.47155 TIMING: 49113000 CPU: 96664.4, 0.00925255/step Wall: 96664.4, 0.00925255/step, 2.27972 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49113000 1931.3872 10439.0133 6905.6809 98.3911 -81376.3079 674.6536 0.0000 0.0000 24379.9592 -36947.2226 309.8237 -61327.1818 -36774.5757 311.3322 144.5735 179.2831 350379.4341 23.0140 23.7117 PRESSURE: 49113500 -321.185 -291.857 177.37 -291.857 102.223 292.327 177.37 292.327 149.952 GPRESSURE: 49113500 -261.578 -163.845 167.467 -198.032 85.6717 219.001 197.031 107.352 159.753 PRESSAVG: 49113500 -20.4883 37.8916 40.3697 37.8916 -7.75984 -48.5379 40.3697 -48.5379 -22.8939 GPRESSAVG: 49113500 -20.362 41.1374 41.7494 38.0564 -9.93091 -49.4944 40.5945 -46.8412 -24.1678 TIMING: 49113500 CPU: 96669, 0.0091845/step Wall: 96669, 0.0091845/step, 2.26168 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49113500 1987.0705 10421.1360 6884.2823 92.9873 -81565.4716 615.5561 0.0000 0.0000 24305.6635 -37258.7759 308.8795 -61564.4394 -37071.9996 309.8225 -23.0031 -5.3844 351669.7315 -17.0473 -18.1535 PRESSURE: 49114000 -43.9534 10.7523 -220.824 10.7523 551.446 -94.8481 -220.824 -94.8481 459.488 GPRESSURE: 49114000 168.037 -60.0085 -274.022 126.304 367.742 25.5738 -286.358 -67.5216 466.316 PRESSAVG: 49114000 -14.2106 58.1902 -16.0759 58.1902 46.0536 -14.5832 -16.0759 -14.5832 9.43458 GPRESSAVG: 49114000 -15.6038 58.0178 -15.1181 57.5345 45.8928 -16.5839 -17.1937 -16.277 10.174 TIMING: 49114000 CPU: 96673.6, 0.00924744/step Wall: 96673.6, 0.00924744/step, 2.2759 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49114000 1836.4311 10417.1268 6870.7920 98.2185 -81499.4298 723.6927 0.0000 0.0000 24095.1578 -37458.0110 306.2044 -61553.1687 -37284.0182 309.4955 322.3266 334.0318 349679.9974 13.7592 13.4877 PRESSURE: 49114500 -145.241 341.292 43.6044 341.292 -167.266 -161.862 43.6044 -161.862 211.668 GPRESSURE: 49114500 -33.3932 262.562 90.4998 163.558 -87.6186 -193.452 289.481 -181.901 103.129 PRESSAVG: 49114500 1.11196 46.3923 38.5459 46.3923 -12.4027 33.8016 38.5459 33.8016 9.3136 GPRESSAVG: 49114500 2.59188 46.3383 38.4919 47.3467 -12.8912 35.9663 37.6997 35.8481 10.5593 TIMING: 49114500 CPU: 96678.2, 0.00921526/step Wall: 96678.2, 0.00921526/step, 2.2667 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49114500 1895.9207 10486.9513 6878.2040 79.9375 -81203.1079 571.0891 0.0000 0.0000 24222.4932 -37068.5122 307.8226 -61291.0053 -36906.7973 309.0107 -33.6132 -5.9608 350240.0001 -0.6590 0.0867 LDB: ============= START OF LOAD BALANCING ============== 96680.7 LDB: ============== END OF LOAD BALANCING =============== 96680.7 LDB: =============== DONE WITH MIGRATION ================ 96680.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96681.1 LDB: Largest compute 454 load 0.041951 is 12.8% of average load 0.328785 LDB: Average compute 0.011238 is 3.4% of average load 0.328785 LDB: TIME 96681.1 LOAD: AVG 0.328785 MAX 0.357202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96681.1 LOAD: AVG 0.328785 MAX 0.357202 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96681.1 LOAD: AVG 0.328785 MAX 0.345958 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96681.1 LDB: =============== DONE WITH MIGRATION ================ 96681.1 Info: useSync: 1 useProxySync: 0 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 -372.494 -21.2022 202.899 -21.2022 180.259 40.8224 202.899 40.8224 -368.516 GPRESSURE: 49115000 -381.709 -276.67 146.262 -288.016 103.48 104.907 244.396 61.804 -226.145 PRESSAVG: 49115000 -75.9563 15.8304 -50.2957 15.8304 40.6851 -34.9482 -50.2957 -34.9482 23.0066 GPRESSAVG: 49115000 -74.8027 15.4254 -52.0022 14.7029 39.0589 -35.8034 -49.3558 -36.9799 21.6769 TIMING: 49115000 CPU: 96682.9, 0.0092996/step Wall: 96682.9, 0.00929961/step, 2.28615 hours remaining, 3950.980469 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: 49115000 1894.6177 10400.8521 6909.1834 99.5268 -81195.0152 642.7116 0.0000 0.0000 24420.4301 -36827.6936 310.3380 -61248.1237 -36651.2216 310.6347 -186.9168 -168.1245 351917.4743 -4.0882 -4.6889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49115000 PRESSURE: 49115500 2.5792 209.194 -263.738 209.194 410.717 -265.322 -263.738 -265.322 -35.0501 GPRESSURE: 49115500 -29.3555 299.504 -108.261 122.109 499.722 -177.251 -301.402 -346.75 13.4339 PRESSAVG: 49115500 -10.1769 -27.3108 -26.287 -27.3108 -10.7457 22.4164 -26.287 22.4164 -14.9189 GPRESSAVG: 49115500 -11.4345 -25.1922 -26.4139 -25.0236 -13.0127 23.9097 -27.4709 22.7371 -12.1381 TIMING: 49115500 CPU: 96687.5, 0.0092281/step Wall: 96687.5, 0.0092281/step, 2.26729 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49115500 1888.0653 10294.1583 6862.1242 88.5587 -81382.7490 778.4446 0.0000 0.0000 24358.9463 -37112.4516 309.5567 -61471.3979 -36926.6159 311.2539 126.0820 161.2669 350124.6089 -11.9471 -12.1951 PRESSURE: 49116000 459.71 298.691 -175.253 298.691 508.752 -311.697 -175.253 -311.697 407.466 GPRESSURE: 49116000 494.798 218.202 -287.925 126.387 624.5 -301.168 43.4887 -260.942 339.686 PRESSAVG: 49116000 83.2938 -18.2953 -63.1696 -18.2953 -5.32239 -13.1315 -63.1696 -13.1315 -2.07361 GPRESSAVG: 49116000 83.7939 -17.794 -63.302 -18.1216 -4.55809 -11.2625 -62.2592 -11.0703 -1.61561 TIMING: 49116000 CPU: 96692.1, 0.0092837/step Wall: 96692.1, 0.0092837/step, 2.27966 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49116000 1833.7301 10546.0874 6852.6983 81.3313 -81675.4228 868.6928 0.0000 0.0000 24562.7686 -36930.1143 312.1469 -61492.8830 -36745.3551 309.8477 458.6428 486.3282 349154.1699 25.2993 25.8734 LDB: ============= START OF LOAD BALANCING ============== 96695.5 LDB: ============== END OF LOAD BALANCING =============== 96695.5 LDB: =============== DONE WITH MIGRATION ================ 96695.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96695.9 LDB: Largest compute 3084 load 0.043453 is 13.2% of average load 0.329679 LDB: Average compute 0.011249 is 3.4% of average load 0.329679 LDB: TIME 96695.9 LOAD: AVG 0.329679 MAX 0.35693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96695.9 LOAD: AVG 0.329679 MAX 0.35693 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96695.9 LOAD: AVG 0.329679 MAX 0.347068 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96695.9 LDB: =============== DONE WITH MIGRATION ================ 96695.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49116500 -172.398 137.474 -45.442 137.474 442.017 23.0133 -45.442 23.0133 -391.537 GPRESSURE: 49116500 -110.28 212.388 -32.8885 95.0699 453.193 -83.9329 -310.25 51.4332 -504.232 PRESSAVG: 49116500 19.1018 3.32645 8.72788 3.32645 -55.4081 5.7697 8.72788 5.7697 -38.2083 GPRESSAVG: 49116500 19.6899 2.86754 7.09952 2.78662 -55.5986 4.9525 9.51758 3.10436 -37.4699 TIMING: 49116500 CPU: 96696.8, 0.00928022/step Wall: 96696.8, 0.00928022/step, 2.27752 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49116500 1901.9980 10547.5953 6885.4778 95.5556 -81358.1574 605.9564 0.0000 0.0000 24481.4159 -36840.1584 311.1130 -61321.5743 -36664.6882 311.2239 -40.6395 -53.7731 350272.9019 -24.8382 -24.4596 PRESSURE: 49117000 -283.754 -83.9977 -184.835 -83.9977 -483.821 14.7226 -184.835 14.7226 -533.792 GPRESSURE: 49117000 -338.987 -52.503 -24.8612 84.4083 -430.52 -14.6066 -294.626 -130.567 -524.532 PRESSAVG: 49117000 -15.9618 45.142 4.20834 45.142 33.2875 49.2764 4.20834 49.2764 -33.1371 GPRESSAVG: 49117000 -15.9411 44.9736 3.4602 44.3016 33.2179 48.4058 3.65247 50.1738 -34.2901 TIMING: 49117000 CPU: 96701.4, 0.00922871/step Wall: 96701.4, 0.00922871/step, 2.2636 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49117000 1879.9799 10498.6907 6966.7054 90.9129 -81016.3257 305.0505 0.0000 0.0000 24467.7049 -36807.2814 310.9388 -61274.9863 -36629.4164 311.5459 -433.7888 -431.3465 350453.5056 -5.2705 -5.6711 PRESSURE: 49117500 313.102 -60.3288 -8.11783 -60.3288 -213.131 17.7284 -8.11783 17.7284 -283.685 GPRESSURE: 49117500 264.221 -274.968 -4.05571 -213.653 -41.077 -56.9695 -150.071 66.8266 -335.463 PRESSAVG: 49117500 -18.7604 -46.7221 -11.8365 -46.7221 0.99669 -34.5787 -11.8365 -34.5787 -6.52693 GPRESSAVG: 49117500 -18.6371 -47.1704 -11.7089 -46.9466 0.894886 -34.5779 -12.3449 -34.8654 -7.46341 TIMING: 49117500 CPU: 96706, 0.00929838/step Wall: 96706, 0.00929838/step, 2.27939 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49117500 1902.1358 10434.9213 6918.6134 78.9753 -81267.0263 566.3797 0.0000 0.0000 24424.3461 -36941.6547 310.3878 -61366.0008 -36760.6129 310.7664 -61.2382 -37.4395 349642.6170 -8.0969 -8.4019 LDB: ============= START OF LOAD BALANCING ============== 96710.4 LDB: ============== END OF LOAD BALANCING =============== 96710.4 LDB: =============== DONE WITH MIGRATION ================ 96710.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96710.7 LDB: Largest compute 3084 load 0.043422 is 13.2% of average load 0.328346 LDB: Average compute 0.011238 is 3.4% of average load 0.328346 LDB: TIME 96710.7 LOAD: AVG 0.328346 MAX 0.352367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96710.7 LOAD: AVG 0.328346 MAX 0.352367 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96710.7 LOAD: AVG 0.328346 MAX 0.345969 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96710.8 LDB: =============== DONE WITH MIGRATION ================ 96710.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49118000 259.113 125.225 175.96 125.225 539.449 67.6943 175.96 67.6943 323.698 GPRESSURE: 49118000 384.431 231.435 178.99 153.525 398.888 68.9493 196.751 130.312 350.247 PRESSAVG: 49118000 -32.4545 -24.9032 55.3545 -24.9032 32.4304 33.4094 55.3545 33.4094 12.8856 GPRESSAVG: 49118000 -32.2349 -23.7872 54.2032 -23.5744 32.2273 32.5854 55.2375 34.1912 11.5671 TIMING: 49118000 CPU: 96710.7, 0.00932511/step Wall: 96710.7, 0.00932511/step, 2.28465 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49118000 1867.8902 10448.1636 6923.4800 88.2965 -81294.8431 656.3843 0.0000 0.0000 24475.2587 -36835.3697 311.0348 -61310.6285 -36660.5557 310.6015 374.0867 377.8554 350413.5472 4.2872 3.8532 PRESSURE: 49118500 -110.673 49.0987 -69.3072 49.0987 -24.3051 48.4612 -69.3072 48.4612 -12.7493 GPRESSURE: 49118500 -35.5906 -41.7183 -180.971 159.89 -55.1823 -100.985 167.888 96.9259 -49.0771 PRESSAVG: 49118500 17.9721 -38.3175 9.45746 -38.3175 16.4028 18.8922 9.45746 18.8922 24.3394 GPRESSAVG: 49118500 17.5079 -39.1096 10.7801 -38.3518 14.6121 18.6059 9.2477 21.5571 24.6965 TIMING: 49118500 CPU: 96715.3, 0.00921599/step Wall: 96715.3, 0.00921599/step, 2.25664 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49118500 1944.1176 10392.5734 6919.6384 92.2981 -81136.5598 419.5813 0.0000 0.0000 24125.9848 -37242.3662 306.5962 -61368.3510 -37075.9466 310.6879 -49.2424 -46.6167 349549.4584 19.5714 18.9388 PRESSURE: 49119000 172.503 -43.3163 210.484 -43.3163 554.861 -64.5807 210.484 -64.5807 393.802 GPRESSURE: 49119000 138.72 166.015 298.856 -73.618 642.137 -146.235 258.67 -312.088 336.366 PRESSAVG: 49119000 11.4094 44.1609 30.4561 44.1609 -21.5884 -8.2948 30.4561 -8.2948 26.0658 GPRESSAVG: 49119000 11.7851 45.8462 31.2991 44.9233 -22.3727 -8.18733 29.0494 -7.69288 25.186 TIMING: 49119000 CPU: 96720, 0.00927973/step Wall: 96720, 0.00927973/step, 2.27096 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49119000 1971.9679 10386.7263 6898.2316 92.2446 -81699.0375 711.8158 0.0000 0.0000 24396.7687 -37241.2827 310.0373 -61638.0513 -37060.9699 309.4516 373.7220 372.4074 350616.1642 5.2956 4.8661 LDB: ============= START OF LOAD BALANCING ============== 96725.2 LDB: ============== END OF LOAD BALANCING =============== 96725.2 LDB: =============== DONE WITH MIGRATION ================ 96725.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96725.6 LDB: Largest compute 3083 load 0.045578 is 13.9% of average load 0.327864 LDB: Average compute 0.011227 is 3.4% of average load 0.327864 LDB: TIME 96725.6 LOAD: AVG 0.327864 MAX 0.352084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96725.6 LOAD: AVG 0.327864 MAX 0.352084 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96725.6 LOAD: AVG 0.327864 MAX 0.345454 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96725.6 LDB: =============== DONE WITH MIGRATION ================ 96725.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49119500 -233.033 96.0984 -160.773 96.0984 -275.063 47.7348 -160.773 47.7348 453.382 GPRESSURE: 49119500 -90.5666 74.5159 72.7827 -80.019 -304.139 -35.9962 -46.531 50.8308 406.268 PRESSAVG: 49119500 8.71722 -15.6475 14.1737 -15.6475 -30.201 26.2669 14.1737 26.2669 4.33821 GPRESSAVG: 49119500 8.50816 -14.8175 13.1184 -16.9621 -29.7558 26.5146 13.8597 25.858 3.74908 TIMING: 49119500 CPU: 96724.6, 0.00928135/step Wall: 96724.6, 0.00928135/step, 2.27006 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49119500 1939.8957 10347.0965 6957.1619 89.2652 -81639.4641 741.8114 0.0000 0.0000 24420.5545 -37143.6788 310.3396 -61564.2333 -36970.2704 308.9910 -18.2380 3.8541 349325.1790 -5.7152 -5.8329 WRITING COORDINATES TO DCD FILE AT STEP 49120000 WRITING COORDINATES TO RESTART FILE AT STEP 49120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49120000 -568.703 -39.4591 261.472 -39.4591 -576.669 -219.556 261.472 -219.556 -81.2215 GPRESSURE: 49120000 -461.905 77.35 198.297 -15.6944 -740.988 -219.559 211.58 -210.677 40.8823 PRESSAVG: 49120000 54.1433 -17.1774 13.9886 -17.1774 -28.5583 45.2721 13.9886 45.2721 17.6262 GPRESSAVG: 49120000 54.4232 -17.7971 13.8734 -16.8234 -28.2378 44.2893 11.8026 48.274 15.8625 TIMING: 49120000 CPU: 96729.2, 0.00925731/step Wall: 96729.2, 0.00925731/step, 2.2629 hours remaining, 3950.980469 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: 49120000 1966.7669 10402.1259 6940.9693 85.5144 -81556.5330 599.2529 0.0000 0.0000 24344.5558 -37217.3479 309.3738 -61561.9036 -37045.2902 309.9364 -408.8648 -387.3368 350451.4840 14.4037 14.0160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49120000 PRESSURE: 49120500 -387.282 -198.692 205.3 -198.692 -124.452 -75.0157 205.3 -75.0157 364.307 GPRESSURE: 49120500 -118.353 -330.177 142.704 -188.265 -150.615 -120.51 237.172 93.3661 251.386 PRESSAVG: 49120500 36.4068 -26.3843 73.9548 -26.3843 -40.384 7.69998 73.9548 7.69998 -10.0168 GPRESSAVG: 49120500 34.8577 -24.6174 72.5377 -24.6652 -40.1358 7.93149 74.0757 8.11396 -8.2389 TIMING: 49120500 CPU: 96733.9, 0.00927674/step Wall: 96733.9, 0.00927674/step, 2.26636 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49120500 1914.9025 10413.3629 6900.5403 80.0215 -81696.8167 776.3954 0.0000 0.0000 24359.2831 -37252.3109 309.5609 -61611.5940 -37069.7458 310.3364 -49.1425 -5.8608 349961.6149 -4.6647 -4.5057 LDB: ============= START OF LOAD BALANCING ============== 96740 LDB: ============== END OF LOAD BALANCING =============== 96740 LDB: =============== DONE WITH MIGRATION ================ 96740 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96740.4 LDB: Largest compute 1766 load 0.043290 is 13.2% of average load 0.328389 LDB: Average compute 0.011216 is 3.4% of average load 0.328389 LDB: TIME 96740.4 LOAD: AVG 0.328389 MAX 0.350742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96740.4 LOAD: AVG 0.328389 MAX 0.350742 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96740.4 LOAD: AVG 0.328389 MAX 0.346246 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96740.4 LDB: =============== DONE WITH MIGRATION ================ 96740.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49121000 -694.353 -213.967 -520.676 -213.967 -226.716 -138.413 -520.676 -138.413 -34.2708 GPRESSURE: 49121000 -723.405 -154.675 -433.963 -264.951 -140.997 -190.558 -358.862 -155.462 82.2873 PRESSAVG: 49121000 63.815 -35.2709 -7.19519 -35.2709 -95.2204 -2.83918 -7.19519 -2.83918 21.0319 GPRESSAVG: 49121000 64.2308 -36.076 -6.43025 -34.585 -93.3116 -1.82134 -5.4017 -3.94382 21.4673 TIMING: 49121000 CPU: 96738.5, 0.00932003/step Wall: 96738.5, 0.00932003/step, 2.27564 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49121000 1953.8352 10347.6577 6909.8887 102.4388 -81146.0512 625.7592 0.0000 0.0000 24222.2970 -36984.1746 307.8201 -61206.4716 -36809.8399 309.6350 -318.4465 -260.7049 351081.4293 -3.4578 -2.5379 PRESSURE: 49121500 -319.472 -162.672 115.955 -162.672 -195.235 87.0952 115.955 87.0952 -293.759 GPRESSURE: 49121500 -318.347 -194.203 167.527 -248.132 -198.449 175.774 -35.9516 213.745 -204.226 PRESSAVG: 49121500 59.1043 -47.0123 -16.4812 -47.0123 28.085 52.9192 -16.4812 52.9192 11.1802 GPRESSAVG: 49121500 59.7991 -47.1537 -13.9289 -46.6662 27.2022 52.9686 -16.5631 53.0728 11.622 TIMING: 49121500 CPU: 96743.2, 0.00928412/step Wall: 96743.2, 0.00928412/step, 2.26558 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49121500 1876.3770 10397.7233 6908.6849 93.2305 -81460.6912 676.2148 0.0000 0.0000 24551.5175 -36956.9431 312.0039 -61508.4606 -36782.2663 310.3206 -269.4884 -240.3408 351217.0693 32.7898 32.8744 PRESSURE: 49122000 -381.533 -88.4754 -105.278 -88.4754 -5.93547 -227.761 -105.278 -227.761 -629.808 GPRESSURE: 49122000 -348.825 -156.831 -88.4149 -247.286 -46.0022 -247.702 -110.502 -67.7899 -546.32 PRESSAVG: 49122000 -37.4764 -26.3345 -2.88494 -26.3345 18.2872 -38.4632 -2.88494 -38.4632 2.42566 GPRESSAVG: 49122000 -38.0637 -26.7057 -5.71007 -26.0045 18.5876 -38.8116 -1.94982 -39.5949 1.1706 TIMING: 49122000 CPU: 96747.8, 0.00928843/step Wall: 96747.8, 0.00928843/step, 2.26534 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49122000 1949.1076 10359.6132 6869.9253 102.1932 -81113.7761 649.5781 0.0000 0.0000 24368.8918 -36814.4669 309.6830 -61183.3587 -36635.2341 310.5556 -339.0921 -313.7158 351936.0993 -5.5878 -6.1018 PRESSURE: 49122500 -367.532 44.6045 202.071 44.6045 76.233 -170.653 202.071 -170.653 -128.758 GPRESSURE: 49122500 -403.047 50.4456 148.859 53.1523 85.2177 -154.021 237.708 -136.383 -15.7794 PRESSAVG: 49122500 -20.346 12.394 -10.3984 12.394 -19.9499 25.3775 -10.3984 25.3775 -3.90143 GPRESSAVG: 49122500 -21.1905 13.5428 -10.707 13.6598 -18.1697 28.1065 -6.94248 25.0015 -3.39681 TIMING: 49122500 CPU: 96752.4, 0.00923722/step Wall: 96752.4, 0.00923722/step, 2.25157 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49122500 1889.6653 10488.5612 6934.5363 83.0624 -81229.4797 472.8910 0.0000 0.0000 24571.2515 -36789.5122 312.2547 -61360.7637 -36614.1617 310.3448 -140.0190 -111.2028 352064.2090 -14.7325 -14.2523 LDB: ============= START OF LOAD BALANCING ============== 96754.9 LDB: ============== END OF LOAD BALANCING =============== 96754.9 LDB: =============== DONE WITH MIGRATION ================ 96754.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96755.3 LDB: Largest compute 3084 load 0.043979 is 13.4% of average load 0.328647 LDB: Average compute 0.011199 is 3.4% of average load 0.328647 LDB: TIME 96755.3 LOAD: AVG 0.328647 MAX 0.354901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96755.3 LOAD: AVG 0.328647 MAX 0.354901 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96755.3 LOAD: AVG 0.328647 MAX 0.346196 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96755.3 LDB: =============== DONE WITH MIGRATION ================ 96755.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49123000 479.523 221.965 269.057 221.965 346.483 335.621 269.057 335.621 -389.392 GPRESSURE: 49123000 552.582 212.738 178.608 -38.9973 190.574 360.164 138.571 289.358 -207.451 PRESSAVG: 49123000 -8.0077 49.11 15.2963 49.11 -15.3428 60.091 15.2963 60.091 -10.6515 GPRESSAVG: 49123000 -8.02555 48.9911 16.0494 50.0155 -15.5955 61.0109 12.9062 59.924 -10.3932 TIMING: 49123000 CPU: 96757, 0.00924055/step Wall: 96757, 0.00924056/step, 2.2511 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49123000 1944.8925 10503.4978 6865.3127 74.2637 -81425.5286 806.1464 0.0000 0.0000 24657.5742 -36573.8413 313.3517 -61231.4155 -36392.5954 311.0243 145.5379 178.5683 351497.9928 -11.3340 -11.3381 PRESSURE: 49123500 -101.132 39.5825 -410.493 39.5825 -355.877 180.768 -410.493 180.768 -200.483 GPRESSURE: 49123500 -144.528 68.7651 -374.934 97.3962 -318.91 104.668 -405.486 138.908 -182.273 PRESSAVG: 49123500 -0.820698 33.4832 41.4025 33.4832 -14.0224 63.1246 41.4025 63.1246 -16.2275 GPRESSAVG: 49123500 -1.19085 32.417 40.4832 35.1782 -15.216 63.489 40.6381 61.8332 -17.3302 TIMING: 49123500 CPU: 96761.7, 0.0092615/step Wall: 96761.7, 0.00926149/step, 2.25492 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49123500 1857.7038 10522.5186 6964.4274 88.6408 -81294.9811 659.9630 0.0000 0.0000 24368.7683 -36832.9593 309.6815 -61201.7276 -36656.2409 310.8076 -219.1640 -215.2368 352575.0168 -10.3569 -11.2457 PRESSURE: 49124000 -71.1773 -94.2475 -184.311 -94.2475 433.003 2.64694 -184.311 2.64694 16.6877 GPRESSURE: 49124000 -65.1417 -82.2352 -141.258 -80.3056 498.438 -47.7004 -139.651 159.434 -9.12033 PRESSAVG: 49124000 -7.43914 41.2437 -26.8378 41.2437 31.3406 26.4833 -26.8378 26.4833 -17.5479 GPRESSAVG: 49124000 -6.62763 39.6385 -25.8191 41.7193 32.0031 26.3895 -23.9947 26.2493 -18.1283 TIMING: 49124000 CPU: 96766.3, 0.00929013/step Wall: 96766.3, 0.00929013/step, 2.2606 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49124000 1949.8550 10479.0846 6991.3856 83.3936 -81371.2634 576.0863 0.0000 0.0000 24391.0588 -36900.3994 309.9647 -61291.4582 -36719.1507 310.8233 126.1711 141.3921 349757.2659 2.1178 2.4157 LDB: ============= START OF LOAD BALANCING ============== 96769.7 LDB: ============== END OF LOAD BALANCING =============== 96769.7 LDB: =============== DONE WITH MIGRATION ================ 96769.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96770.1 LDB: Largest compute 3083 load 0.043313 is 13.2% of average load 0.328187 LDB: Average compute 0.011242 is 3.4% of average load 0.328187 LDB: TIME 96770.1 LOAD: AVG 0.328187 MAX 0.357658 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96770.1 LOAD: AVG 0.328187 MAX 0.357658 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96770.1 LOAD: AVG 0.328187 MAX 0.345711 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96770.1 LDB: =============== DONE WITH MIGRATION ================ 96770.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49124500 232.389 145.29 -89.6857 145.29 -217.145 -205.98 -89.6857 -205.98 179.703 GPRESSURE: 49124500 262.182 165.578 16.9937 184.625 -217.085 -170.475 -31.7818 -151.968 198.121 PRESSAVG: 49124500 -52.2258 -4.39463 -5.25874 -4.39463 1.65399 -3.27249 -5.25874 -3.27249 -16.4097 GPRESSAVG: 49124500 -52.8277 -3.61142 -5.4064 -5.24476 1.4208 -2.3584 -5.78691 -3.56445 -17.7888 TIMING: 49124500 CPU: 96771, 0.00927669/step Wall: 96771, 0.00927669/step, 2.25604 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49124500 1907.5090 10477.0396 6847.2125 82.4024 -81391.9694 695.0266 0.0000 0.0000 24381.7128 -37001.0663 309.8460 -61382.7792 -36814.9367 310.4010 64.9821 81.0726 350417.2664 -22.3272 -23.0652 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 258.579 -113.611 -288.012 -113.611 -158.235 -197.82 -288.012 -197.82 1135.28 GPRESSURE: 49125000 273.689 -13.7432 -241.269 -0.000732911 100.006 -134.319 -324.38 -238.567 939.748 PRESSAVG: 49125000 -27.5003 35.679 4.64622 35.679 34.4223 -34.8274 4.64622 -34.8274 -27.4989 GPRESSAVG: 49125000 -28.0003 37.4803 5.99545 35.377 35.1437 -33.323 5.2818 -34.5129 -26.9575 TIMING: 49125000 CPU: 96775.6, 0.00927156/step Wall: 96775.6, 0.00927156/step, 2.2535 hours remaining, 3950.980469 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: 49125000 1876.1725 10418.4641 6922.6381 98.4533 -81612.3240 802.7977 0.0000 0.0000 24437.5769 -37056.2214 310.5559 -61493.7983 -36880.7699 309.2409 411.8759 437.8146 351134.7592 -6.8590 -6.6047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49125000 PRESSURE: 49125500 46.9287 -81.2302 -36.0538 -81.2302 442.376 -362.635 -36.0538 -362.635 152.991 GPRESSURE: 49125500 168.251 -134.148 -68.429 -116.236 456.109 -321.758 -37.4177 -166.009 42.7777 PRESSAVG: 49125500 68.4627 -13.5438 -28.6244 -13.5438 -27.5005 -44.7858 -28.6244 -44.7858 9.01903 GPRESSAVG: 49125500 67.9259 -14.8456 -27.4641 -13.464 -26.6701 -45.0661 -27.8702 -46.1067 8.7443 TIMING: 49125500 CPU: 96780.2, 0.00927416/step Wall: 96780.2, 0.00927416/step, 2.25285 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49125500 1915.2981 10360.9627 6871.7561 86.1752 -81413.1467 677.6171 0.0000 0.0000 24593.1990 -36908.1385 312.5336 -61501.3375 -36735.9366 310.4415 214.0985 222.3792 350812.9581 16.6604 16.6667 LDB: ============= START OF LOAD BALANCING ============== 96784.5 LDB: ============== END OF LOAD BALANCING =============== 96784.5 LDB: =============== DONE WITH MIGRATION ================ 96784.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96784.9 LDB: Largest compute 3083 load 0.042118 is 12.8% of average load 0.328298 LDB: Average compute 0.011198 is 3.4% of average load 0.328298 LDB: TIME 96784.9 LOAD: AVG 0.328298 MAX 0.353429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96784.9 LOAD: AVG 0.328298 MAX 0.353429 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96784.9 LOAD: AVG 0.328298 MAX 0.345744 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96784.9 LDB: =============== DONE WITH MIGRATION ================ 96784.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49126000 183.457 -185.749 447.732 -185.749 293.765 -472.415 447.732 -472.415 281.382 GPRESSURE: 49126000 305.748 -201.765 322.221 -37.4768 169.721 -414.655 235.828 -135.273 311.045 PRESSAVG: 49126000 24.5797 -1.69865 55.2725 -1.69865 -33.6821 -5.59371 55.2725 -5.59371 -5.34807 GPRESSAVG: 49126000 25.3771 -0.627698 56.928 -2.82388 -33.802 -6.46873 55.2631 -7.05223 -7.11896 TIMING: 49126000 CPU: 96784.9, 0.00926949/step Wall: 96784.9, 0.00926949/step, 2.25043 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49126000 1912.1186 10414.3400 6927.7314 95.9334 -81815.5200 1013.4134 0.0000 0.0000 24349.9772 -37102.0060 309.4427 -61451.9832 -36930.7647 311.0740 252.8679 262.1715 350730.1312 -4.8168 -5.1813 PRESSURE: 49126500 300.246 248.512 184.799 248.512 -190.83 311.899 184.799 311.899 8.33029 GPRESSURE: 49126500 177.035 200.351 197.232 261.555 -161.755 272.076 210.113 262.983 103.324 PRESSAVG: 49126500 21.9322 27.3984 7.30966 27.3984 -34.002 50.024 7.30966 50.024 20.803 GPRESSAVG: 49126500 23.8029 27.3411 6.90822 27.9832 -34.1209 51.1028 6.63064 50.6077 22.3152 TIMING: 49126500 CPU: 96789.5, 0.00924758/step Wall: 96789.5, 0.00924758/step, 2.24382 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49126500 1949.3315 10499.6659 6956.8545 86.6005 -81585.5650 587.6350 0.0000 0.0000 24500.7166 -37004.7609 311.3583 -61505.4775 -36825.4109 309.7012 39.2487 39.5349 349524.9770 2.9111 3.9991 PRESSURE: 49127000 -387.913 90.064 -403.043 90.064 -167.705 -14.6353 -403.043 -14.6353 94.2711 GPRESSURE: 49127000 -429.309 84.0755 -402.235 135.485 -30.0547 8.43605 -232.394 27.063 36.4875 PRESSAVG: 49127000 62.9004 -10.0579 -5.39247 -10.0579 14.4026 29.1727 -5.39247 29.1727 -1.62532 GPRESSAVG: 49127000 62.1 -10.4251 -6.2453 -9.40401 14.0181 27.9703 -3.36237 30.0457 -1.06331 TIMING: 49127000 CPU: 96794.1, 0.00926143/step Wall: 96794.1, 0.00926143/step, 2.2459 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49127000 1909.7369 10502.1322 6892.2152 86.5334 -81627.3186 734.8573 0.0000 0.0000 24390.3045 -37111.5392 309.9552 -61501.8436 -36935.7860 309.9517 -153.7822 -140.9588 349756.5103 25.2259 25.0182 LDB: ============= START OF LOAD BALANCING ============== 96799.4 LDB: ============== END OF LOAD BALANCING =============== 96799.4 LDB: =============== DONE WITH MIGRATION ================ 96799.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96799.8 LDB: Largest compute 3083 load 0.045884 is 14.0% of average load 0.328627 LDB: Average compute 0.011226 is 3.4% of average load 0.328627 LDB: TIME 96799.8 LOAD: AVG 0.328627 MAX 0.355403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96799.8 LOAD: AVG 0.328627 MAX 0.355403 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96799.8 LOAD: AVG 0.328627 MAX 0.346405 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96799.8 LDB: =============== DONE WITH MIGRATION ================ 96799.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49127500 -232.923 27.0629 -126.602 27.0629 -382.127 -58.8631 -126.602 -58.8631 -178.206 GPRESSURE: 49127500 -26.2287 88.5375 -88.2944 58.7437 -406.056 -30.4809 81.1142 37.4115 -282.87 PRESSAVG: 49127500 12.9758 -13.1693 15.002 -13.1693 7.42062 49.9306 15.002 49.9306 -4.39148 GPRESSAVG: 49127500 14.2372 -12.9049 15.324 -15.171 8.28822 51.5534 16.2149 50.9939 -3.52365 TIMING: 49127500 CPU: 96798.8, 0.00933538/step Wall: 96798.8, 0.00933538/step, 2.26253 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49127500 1904.3743 10431.3846 6842.3662 97.6904 -81837.3657 886.1151 0.0000 0.0000 24300.0271 -37375.4080 308.8079 -61675.4351 -37192.4196 309.1542 -264.4183 -238.3849 351344.8742 5.3350 6.3339 PRESSURE: 49128000 89.8698 84.4582 304.579 84.4582 -147.163 -104.101 304.579 -104.101 -332.436 GPRESSURE: 49128000 191.141 261.814 404.747 222.569 -171.671 -27.4596 178.653 89.7315 -350.219 PRESSAVG: 49128000 35.4447 16.8895 -8.56256 16.8895 -40.4562 44.0777 -8.56256 44.0777 10.4444 GPRESSAVG: 49128000 34.9787 15.6523 -8.56613 19.5561 -39.8141 43.6309 -9.68569 42.7852 9.42066 TIMING: 49128000 CPU: 96803.4, 0.00919365/step Wall: 96803.4, 0.00919365/step, 2.22691 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49128000 1879.8811 10406.0498 6923.6693 103.5235 -81524.7330 721.7822 0.0000 0.0000 24444.0841 -37045.7429 310.6386 -61489.8270 -36871.7548 309.1773 -129.9097 -110.2497 351158.2886 1.8110 1.5284 PRESSURE: 49128500 52.1145 -135.679 104.101 -135.679 -592.904 -2.59692 104.101 -2.59692 -321.342 GPRESSURE: 49128500 151.661 -93.1815 -64.9155 -74.9504 -531.21 58.6782 170.961 117.952 -422.762 PRESSAVG: 49128500 67.428 17.3888 61.1415 17.3888 -55.3434 18.2034 61.1415 18.2034 -2.58008 GPRESSAVG: 49128500 66.502 18.6568 61.8016 16.9418 -55.1006 18.7164 61.4946 17.7602 -0.178162 TIMING: 49128500 CPU: 96808, 0.0091971/step Wall: 96808, 0.0091971/step, 2.22647 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49128500 1882.3831 10467.2350 6880.0146 84.6580 -81333.1294 720.2025 0.0000 0.0000 24449.6575 -36848.9786 310.7094 -61298.6362 -36667.0748 310.4609 -287.3773 -267.4372 352212.2706 3.1682 3.7411 LDB: ============= START OF LOAD BALANCING ============== 96814.1 LDB: ============== END OF LOAD BALANCING =============== 96814.1 LDB: =============== DONE WITH MIGRATION ================ 96814.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96814.5 LDB: Largest compute 454 load 0.043718 is 13.3% of average load 0.329899 LDB: Average compute 0.011275 is 3.4% of average load 0.329899 LDB: TIME 96814.5 LOAD: AVG 0.329899 MAX 0.353462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96814.5 LOAD: AVG 0.329899 MAX 0.353462 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96814.5 LOAD: AVG 0.329899 MAX 0.347818 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96814.5 LDB: =============== DONE WITH MIGRATION ================ 96814.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49129000 -26.3614 -37.7693 -78.4084 -37.7693 429.428 -56.697 -78.4084 -56.697 -107.688 GPRESSURE: 49129000 -24.1435 96.4652 -108.75 -75.2974 402.44 -0.0269532 -134.823 -210.78 9.49264 PRESSAVG: 49129000 53.7171 -11.3973 1.52739 -11.3973 -38.384 -5.65147 1.52739 -5.65147 30.9988 GPRESSAVG: 49129000 54.1132 -13.5328 1.84938 -11.8929 -38.6778 -6.90768 1.19238 -4.39246 29.6093 TIMING: 49129000 CPU: 96812.6, 0.00926354/step Wall: 96812.6, 0.00926354/step, 2.24126 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49129000 1941.0971 10457.9761 6892.7024 100.3927 -81895.7164 943.1424 0.0000 0.0000 24389.5768 -37170.8287 309.9459 -61560.4056 -36993.0102 310.7939 98.4594 129.2632 349124.5801 15.4440 15.0149 PRESSURE: 49129500 -121.424 -82.0089 -90.7005 -82.0089 204.765 259.161 -90.7005 259.161 465.207 GPRESSURE: 49129500 -114.689 41.3046 -41.9764 -258.942 346.557 226.271 -42.252 92.9285 395.899 PRESSAVG: 49129500 -14.6762 -72.2278 34.0708 -72.2278 -7.13329 -12.8511 34.0708 -12.8511 -2.57786 GPRESSAVG: 49129500 -15.697 -69.8706 33.8399 -73.2609 -7.2723 -13.4314 32.3475 -14.9219 -3.34598 TIMING: 49129500 CPU: 96817.2, 0.00923117/step Wall: 96817.2, 0.00923117/step, 2.23215 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49129500 1925.5438 10456.3711 6855.3764 93.5675 -81522.5834 760.7202 0.0000 0.0000 24493.3372 -36937.6673 311.2645 -61431.0044 -36756.6989 309.6143 182.8493 209.2557 350604.2331 -8.1291 -8.7718 WRITING COORDINATES TO DCD FILE AT STEP 49130000 WRITING COORDINATES TO RESTART FILE AT STEP 49130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49130000 -515.21 -369.324 -211.398 -369.324 -793.962 203.094 -211.398 203.094 152.177 GPRESSURE: 49130000 -423.641 -263.917 -137.183 -389.004 -624.3 243.922 -289.504 211.905 -33.9175 PRESSAVG: 49130000 -7.86054 -18.8577 2.23338 -18.8577 38.7824 -26.657 2.23338 -26.657 -25.594 GPRESSAVG: 49130000 -6.38743 -22.7769 1.82451 -18.1545 37.6669 -26.7606 3.70378 -25.6188 -24.9091 TIMING: 49130000 CPU: 96821.8, 0.00922042/step Wall: 96821.8, 0.00922042/step, 2.22827 hours remaining, 3950.980469 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: 49130000 1904.2969 10444.1383 6835.0237 107.7465 -81373.9513 665.7619 0.0000 0.0000 24559.1059 -36857.8780 312.1003 -61416.9840 -36690.1773 311.0343 -385.6651 -360.6195 350323.6200 1.7760 2.1235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49130000 PRESSURE: 49130500 -181.153 -265.036 98.3731 -265.036 -18.2587 273.331 98.3731 273.331 340.027 GPRESSURE: 49130500 -186.758 -247.299 8.70318 -197.003 70.6953 350.91 285.115 362.6 378.465 PRESSAVG: 49130500 58.0844 -0.746283 -5.65569 -0.746283 -61.0315 -10.6267 -5.65569 -10.6267 19.789 GPRESSAVG: 49130500 58.1224 -1.26774 -5.11319 -2.08587 -61.844 -9.74675 -5.62343 -10.7721 19.4151 TIMING: 49130500 CPU: 96826.5, 0.009226/step Wall: 96826.5, 0.009226/step, 2.22834 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49130500 1974.1176 10331.7301 6810.9471 101.9594 -81558.5450 767.0064 0.0000 0.0000 24424.4074 -37148.3770 310.3885 -61572.7844 -36969.8169 309.9340 46.8717 87.4673 351221.1412 5.6140 5.2312 LDB: ============= START OF LOAD BALANCING ============== 96828.9 LDB: ============== END OF LOAD BALANCING =============== 96828.9 LDB: =============== DONE WITH MIGRATION ================ 96828.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96829.3 LDB: Largest compute 798 load 0.043188 is 13.2% of average load 0.327624 LDB: Average compute 0.011209 is 3.4% of average load 0.327624 LDB: TIME 96829.3 LOAD: AVG 0.327624 MAX 0.355359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96829.3 LOAD: AVG 0.327624 MAX 0.355359 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96829.3 LOAD: AVG 0.327624 MAX 0.344129 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96829.3 LDB: =============== DONE WITH MIGRATION ================ 96829.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49131000 89.7672 113.093 -343.634 113.093 260.565 -21.5469 -343.634 -21.5469 415.166 GPRESSURE: 49131000 133.229 138.261 -367.029 -31.4715 344.69 -88.4649 -461.189 81.7804 357.598 PRESSAVG: 49131000 54.3326 45.941 -17.1428 45.941 -36.8779 -6.67857 -17.1428 -6.67857 -15.7358 GPRESSAVG: 49131000 54.4065 45.9676 -16.8954 43.7749 -37.8948 -8.45504 -14.8134 -8.30315 -17.4806 TIMING: 49131000 CPU: 96831.1, 0.00924562/step Wall: 96831.1, 0.00924562/step, 2.23179 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49131000 1900.5395 10425.3931 6901.0409 103.6193 -81294.7475 639.4762 0.0000 0.0000 24622.0626 -36702.6158 312.9004 -61324.6784 -36523.9070 310.3302 255.1660 278.5055 350334.2416 0.5730 -0.3229 PRESSURE: 49131500 20.1757 21.9404 91.1794 21.9404 -459.136 440.258 91.1794 440.258 239.876 GPRESSURE: 49131500 -28.423 134.396 45.4763 -189.14 -288.399 398.89 -15.7951 498.467 216.699 PRESSAVG: 49131500 49.5452 -7.57435 2.66054 -7.57435 -62.0703 34.6598 2.66055 34.6598 -5.84821 GPRESSAVG: 49131500 48.2315 -7.44906 3.72581 -7.82127 -62.1256 37.404 1.48956 34.8441 -5.63366 TIMING: 49131500 CPU: 96835.7, 0.00921382/step Wall: 96835.7, 0.00921382/step, 2.22283 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49131500 1884.5329 10492.5568 6888.9599 101.3650 -81268.7175 672.3877 0.0000 0.0000 24343.5314 -36885.3839 309.3608 -61228.9153 -36711.0219 311.3633 -66.3617 -33.3743 351985.3078 -6.1244 -6.5093 PRESSURE: 49132000 232.751 118.346 147.224 118.346 377.738 -104.108 147.224 -104.108 -491.175 GPRESSURE: 49132000 233 177.301 215.672 151.753 414.25 20.4015 153.862 -21.723 -403.643 PRESSAVG: 49132000 37.1953 42.6254 31.0271 42.6254 -59.0285 20.9718 31.0271 20.9718 -4.19948 GPRESSAVG: 49132000 36.7728 42.7524 33.4659 42.8114 -59.7376 20.556 32.2273 22.5844 -4.81233 TIMING: 49132000 CPU: 96840.3, 0.00922323/step Wall: 96840.3, 0.00922323/step, 2.22382 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49132000 1911.5481 10439.2153 6876.9651 82.1679 -81586.6030 948.9391 0.0000 0.0000 24500.1782 -36827.5892 311.3515 -61327.7674 -36662.3870 310.5524 39.7712 81.2022 351577.9981 -8.6776 -9.2591 LDB: ============= START OF LOAD BALANCING ============== 96843.7 LDB: ============== END OF LOAD BALANCING =============== 96843.7 LDB: =============== DONE WITH MIGRATION ================ 96843.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96844.1 LDB: Largest compute 454 load 0.043178 is 13.1% of average load 0.328796 LDB: Average compute 0.011191 is 3.4% of average load 0.328796 LDB: TIME 96844.1 LOAD: AVG 0.328796 MAX 0.352371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96844.1 LOAD: AVG 0.328796 MAX 0.352371 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96844.1 LOAD: AVG 0.328796 MAX 0.346379 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96844.1 LDB: =============== DONE WITH MIGRATION ================ 96844.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49132500 296.385 -245.685 81.7135 -245.685 398.571 -246.395 81.7135 -246.395 -370.136 GPRESSURE: 49132500 177.059 -160.058 69.3143 -150.277 358.981 -244.682 373.057 -327.256 -188.097 PRESSAVG: 49132500 -6.53021 45.5985 30.657 45.5985 -13.5716 70.4869 30.657 70.4869 -10.038 GPRESSAVG: 49132500 -5.26296 45.5041 30.3163 46.1253 -12.6957 70.758 32.4097 69.9416 -11.1678 TIMING: 49132500 CPU: 96844.9, 0.00924188/step Wall: 96844.9, 0.00924188/step, 2.22704 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49132500 1894.2760 10443.4867 6869.9152 90.6279 -81395.1817 693.2951 0.0000 0.0000 24454.6365 -36948.9443 310.7727 -61403.5807 -36768.8368 310.4530 108.2737 115.9812 351544.0350 -10.0466 -9.7088 PRESSURE: 49133000 11.9871 222.41 -96.9128 222.41 4.3137 262.53 -96.9128 262.53 244.543 GPRESSURE: 49133000 4.98203 162.015 -65.719 302.997 65.0428 279.004 -16.5003 288.675 269.49 PRESSAVG: 49133000 18.0199 -50.5579 8.48771 -50.5579 -4.21889 -5.85934 8.48771 -5.85934 6.49059 GPRESSAVG: 49133000 19.7217 -52.1305 7.1163 -50.268 -4.257 -5.11484 8.77036 -5.59558 6.44094 TIMING: 49133000 CPU: 96849.5, 0.00923781/step Wall: 96849.5, 0.00923781/step, 2.22477 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49133000 1894.4349 10508.7080 6919.2554 91.9278 -81540.9768 806.2431 0.0000 0.0000 24499.4086 -36820.9988 311.3417 -61320.4074 -36650.1241 311.4030 86.9481 113.1715 351082.5213 6.7639 7.3019 PRESSURE: 49133500 477.34 237.308 97.7447 237.308 -5.3525 41.4534 97.7447 41.4534 604.009 GPRESSURE: 49133500 527.579 178.722 -206.438 225.971 56.7167 165.361 249.194 -82.019 563.495 PRESSAVG: 49133500 44.155 -3.37055 7.25868 -3.37055 1.46031 -10.0803 7.25868 -10.0803 28.298 GPRESSAVG: 49133500 43.3805 -3.56843 7.07974 -2.58753 2.0846 -11.4511 6.99837 -9.00539 27.6697 TIMING: 49133500 CPU: 96854.2, 0.00932839/step Wall: 96854.2, 0.00932839/step, 2.24529 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49133500 1894.6746 10484.7447 6904.7061 93.8443 -81409.3124 791.6524 0.0000 0.0000 24262.0403 -36977.6500 308.3252 -61239.6903 -36801.8990 310.8856 358.6655 382.5970 351507.0130 24.6378 24.3783 LDB: ============= START OF LOAD BALANCING ============== 96858.5 LDB: ============== END OF LOAD BALANCING =============== 96858.5 LDB: =============== DONE WITH MIGRATION ================ 96858.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96858.9 LDB: Largest compute 454 load 0.043696 is 13.3% of average load 0.327763 LDB: Average compute 0.011188 is 3.4% of average load 0.327763 LDB: TIME 96858.9 LOAD: AVG 0.327763 MAX 0.355114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96858.9 LOAD: AVG 0.327763 MAX 0.355114 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96858.9 LOAD: AVG 0.327763 MAX 0.345012 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96858.9 LDB: =============== DONE WITH MIGRATION ================ 96858.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49134000 131.95 54.8496 -79.0294 54.8496 -181.206 -125.88 -79.0294 -125.88 123.032 GPRESSURE: 49134000 135.955 -23.4826 66.9565 -61.8413 -142.681 -22.6179 -107.962 -57.6054 112.606 PRESSAVG: 49134000 55.1799 28.1723 13.7701 28.1723 -115.534 -20.5219 13.7701 -20.5219 -21.8718 GPRESSAVG: 49134000 56.931 29.1927 14.1875 29.5546 -116.308 -18.7496 14.4205 -21.0543 -19.5296 TIMING: 49134000 CPU: 96858.8, 0.0092909/step Wall: 96858.8, 0.0092909/step, 2.23498 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49134000 1888.3690 10372.6173 6842.1090 97.2533 -81432.9441 632.7662 0.0000 0.0000 24249.2842 -37350.5450 308.1631 -61599.8292 -37160.4241 309.0236 24.5919 35.2937 350412.7726 -27.4086 -26.3020 PRESSURE: 49134500 -28.778 -310.607 -32.6098 -310.607 -117.726 71.4831 -32.6098 71.4831 705.686 GPRESSURE: 49134500 53.462 -175.151 -12.2482 -169.957 -106.598 120.732 -16.5977 58.3122 719.279 PRESSAVG: 49134500 33.5785 0.602122 17.946 0.602122 -6.22778 5.44591 17.946 5.44591 -10.3291 GPRESSAVG: 49134500 33.1859 3.06001 14.8295 3.5587 -5.4781 6.04262 20.3724 4.86087 -9.81186 TIMING: 49134500 CPU: 96863.6, 0.00945211/step Wall: 96863.6, 0.00945211/step, 2.27244 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49134500 1872.7653 10273.2843 6918.9167 81.5770 -81551.5448 562.5719 0.0000 0.0000 24269.6943 -37572.7353 308.4224 -61842.4297 -37392.3509 308.0609 186.3940 222.0477 349584.0384 5.6739 5.9653 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 -125.473 -42.6707 56.7103 -42.6707 210.177 -37.9326 56.7103 -37.9326 186.882 GPRESSURE: 49135000 -64.584 86.1238 -100.894 110.566 226.914 -33.7592 39.3446 115.658 168.203 PRESSAVG: 49135000 8.63112 -10.355 12.1308 -10.355 28.7056 13.8289 12.1308 13.8289 43.3861 GPRESSAVG: 49135000 8.11836 -10.5463 12.7053 -11.4617 29.3247 14.2676 11.7711 12.803 43.8581 TIMING: 49135000 CPU: 96868.3, 0.00936295/step Wall: 96868.3, 0.00936295/step, 2.24971 hours remaining, 3950.980469 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: 49135000 1888.5432 10319.9761 6930.8754 98.6946 -81622.2185 700.7932 0.0000 0.0000 24318.2770 -37365.0591 309.0398 -61683.3360 -37178.1817 308.3860 90.5284 110.1776 349499.2650 26.9076 27.1004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49135000 LDB: ============= START OF LOAD BALANCING ============== 96873.5 LDB: ============== END OF LOAD BALANCING =============== 96873.5 LDB: =============== DONE WITH MIGRATION ================ 96873.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96873.9 LDB: Largest compute 454 load 0.042613 is 12.9% of average load 0.329143 LDB: Average compute 0.011251 is 3.4% of average load 0.329143 LDB: TIME 96873.9 LOAD: AVG 0.329143 MAX 0.355995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96873.9 LOAD: AVG 0.329143 MAX 0.355995 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96873.9 LOAD: AVG 0.329143 MAX 0.346393 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96873.9 LDB: =============== DONE WITH MIGRATION ================ 96873.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49135500 -278.453 -125.618 -220.1 -125.618 -34.6002 46.5301 -220.1 46.5301 41.5233 GPRESSURE: 49135500 -206.555 -108.343 -383.443 23.6033 -187.86 33.8327 -126.593 184.522 167.405 PRESSAVG: 49135500 -12.9999 -0.936633 32.2611 -0.936633 60.9232 -0.203491 32.2611 -0.203491 -42.1593 GPRESSAVG: 49135500 -13.7741 -0.959195 33.0624 -0.427075 60.9749 -1.5428 33.4144 1.6682 -41.4328 TIMING: 49135500 CPU: 96872.9, 0.00929676/step Wall: 96872.9, 0.00929676/step, 2.23251 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49135500 1946.2764 10424.0708 6905.2761 90.0829 -81054.1812 406.5919 0.0000 0.0000 24503.6199 -36778.2632 311.3952 -61281.8831 -36597.1923 309.9587 -90.5100 -75.6698 349585.2461 1.9214 1.9227 PRESSURE: 49136000 -514.394 277.99 -136.682 277.99 -201.588 17.6346 -136.682 17.6346 169.751 GPRESSURE: 49136000 -460.349 264.173 -117.794 197.303 -238.729 37.9885 -124.453 144.981 190.91 PRESSAVG: 49136000 -37.2606 5.76737 30.1884 5.76737 -4.06673 -25.417 30.1884 -25.417 8.53821 GPRESSAVG: 49136000 -36.5238 5.42783 28.7609 6.10419 -3.22679 -25.8591 30.1796 -25.9477 6.74939 TIMING: 49136000 CPU: 96877.5, 0.00921768/step Wall: 96877.5, 0.00921768/step, 2.21224 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49136000 1947.7936 10552.1850 6871.0668 85.1678 -81123.9796 594.4909 0.0000 0.0000 24525.2046 -36548.0710 311.6695 -61073.2755 -36369.0330 312.2356 -182.0773 -169.3893 351104.6760 -10.9297 -11.0004 PRESSURE: 49136500 453.652 -321.807 -292.748 -321.807 57.6018 -13.042 -292.748 -13.042 44.4142 GPRESSURE: 49136500 346.772 -210.513 -32.2931 -295.991 293.639 -77.5687 -196.244 -15.8221 30.1164 PRESSAVG: 49136500 37.3352 20.8514 -13.4703 20.8514 0.0457887 17.9067 -13.4703 17.9067 -8.41595 GPRESSAVG: 49136500 37.4433 20.4132 -12.1408 19.2533 0.110585 15.7733 -13.038 17.0637 -9.96104 TIMING: 49136500 CPU: 96882.1, 0.00920825/step Wall: 96882.1, 0.00920825/step, 2.2087 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49136500 1853.3757 10528.2344 6874.6655 94.6295 -81424.2813 567.6571 0.0000 0.0000 24549.4057 -36956.3134 311.9770 -61505.7191 -36780.6959 311.4721 185.2228 223.5089 351569.4444 9.6550 9.1976 LDB: ============= START OF LOAD BALANCING ============== 96888.3 LDB: ============== END OF LOAD BALANCING =============== 96888.3 LDB: =============== DONE WITH MIGRATION ================ 96888.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96888.6 LDB: Largest compute 3084 load 0.044313 is 13.5% of average load 0.328125 LDB: Average compute 0.011234 is 3.4% of average load 0.328125 LDB: TIME 96888.6 LOAD: AVG 0.328125 MAX 0.355852 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96888.6 LOAD: AVG 0.328125 MAX 0.355852 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96888.6 LOAD: AVG 0.328125 MAX 0.344335 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96888.6 LDB: =============== DONE WITH MIGRATION ================ 96888.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49137000 472.13 -387.839 -368.295 -387.839 -177.696 -241.016 -368.295 -241.016 -40.1166 GPRESSURE: 49137000 353.118 -490.441 -497.538 -384.814 -10.219 -210.049 -350.39 -260.36 -32.465 PRESSAVG: 49137000 -12.5255 -20.8038 -91.0788 -20.8038 -22.0207 45.2496 -91.0788 45.2496 -3.77231 GPRESSAVG: 49137000 -13.1961 -22.4752 -91.1929 -21.7046 -22.647 45.6071 -88.843 44.5958 -3.50768 TIMING: 49137000 CPU: 96886.7, 0.00923317/step Wall: 96886.7, 0.00923317/step, 2.2134 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49137000 1888.2662 10553.0858 6881.1530 92.9103 -81474.8481 697.9727 0.0000 0.0000 24256.5582 -37104.9019 308.2555 -61361.4601 -36931.7577 309.8176 84.7724 103.4780 349785.9028 -12.7728 -13.1170 PRESSURE: 49137500 574.728 -26.0104 -35.5916 -26.0104 -417.076 -93.141 -35.5916 -93.141 -236.295 GPRESSURE: 49137500 521.418 -189.285 86.1572 21.1916 -304.748 -43.1133 -124.581 -22.1837 -275.376 PRESSAVG: 49137500 5.91306 7.73315 -45.2099 7.73315 -27.3602 -0.562038 -45.2099 -0.562038 12.7205 GPRESSAVG: 49137500 6.72985 8.35662 -46.9516 8.52767 -28.9816 -0.706452 -43.9536 0.799793 13.2191 TIMING: 49137500 CPU: 96891.3, 0.00921755/step Wall: 96891.3, 0.00921755/step, 2.20837 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49137500 1906.7487 10446.6487 6893.3167 87.4606 -81006.1265 307.3536 0.0000 0.0000 24365.3433 -36999.2548 309.6380 -61364.5981 -36822.1158 310.1900 -26.2144 -19.5688 350461.1429 -2.9089 -3.0109 PRESSURE: 49138000 167.672 46.062 307.252 46.062 -32.8096 92.0023 307.252 92.0023 -99.3196 GPRESSURE: 49138000 242.842 35.3269 470.264 -225.608 28.1018 21.5075 225.318 211.144 -176.585 PRESSAVG: 49138000 29.4308 -0.716904 -23.8157 -0.716904 -19.619 -9.10193 -23.8157 -9.10193 -0.357708 GPRESSAVG: 49138000 29.0318 0.924056 -21.2447 -2.1362 -18.632 -9.94631 -27.1935 -8.83606 -0.558867 TIMING: 49138000 CPU: 96896, 0.00923616/step Wall: 96896, 0.00923616/step, 2.21155 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49138000 1892.1862 10334.1951 6893.4786 94.0833 -81141.0199 575.6463 0.0000 0.0000 24233.3579 -37118.0724 307.9607 -61351.4303 -36940.5578 308.8521 11.8477 31.4528 350579.1590 3.1514 3.2803 PRESSURE: 49138500 -119.586 69.6702 164.084 69.6702 -138.04 -9.47957 164.084 -9.47957 -127.175 GPRESSURE: 49138500 -66.1164 68.2025 229.483 -97.857 -29.5412 26.6093 80.8381 29.3591 -250.362 PRESSAVG: 49138500 33.0233 1.74183 -11.1793 1.74183 28.7547 -78.3497 -11.1793 -78.3497 14.289 GPRESSAVG: 49138500 34.663 1.75089 -11.9037 2.84076 27.9212 -77.4373 -12.0651 -76.6579 15.1764 TIMING: 49138500 CPU: 96900.6, 0.00925268/step Wall: 96900.6, 0.00925268/step, 2.21422 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49138500 1895.3668 10489.3402 6912.8426 90.0712 -81462.6017 639.1825 0.0000 0.0000 24390.2801 -37045.5183 309.9549 -61435.7984 -36868.8021 309.6810 -128.2670 -115.3397 350014.4822 25.3556 25.9202 LDB: ============= START OF LOAD BALANCING ============== 96903 LDB: ============== END OF LOAD BALANCING =============== 96903 LDB: =============== DONE WITH MIGRATION ================ 96903 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96903.4 LDB: Largest compute 3084 load 0.041887 is 12.8% of average load 0.328118 LDB: Average compute 0.011215 is 3.4% of average load 0.328118 LDB: TIME 96903.4 LOAD: AVG 0.328118 MAX 0.349659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96903.4 LOAD: AVG 0.328118 MAX 0.349659 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96903.4 LOAD: AVG 0.328118 MAX 0.345828 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96903.4 LDB: =============== DONE WITH MIGRATION ================ 96903.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49139000 298.614 24.9284 31.0597 24.9284 428.913 -281.461 31.0597 -281.461 193.959 GPRESSURE: 49139000 483.315 -8.14102 47.7704 102.98 382.562 -386.584 7.4082 -375.504 177.777 PRESSAVG: 49139000 37.9457 -0.95313 -6.14482 -0.95313 7.31329 -10.8895 -6.14482 -10.8895 8.69989 GPRESSAVG: 49139000 37.6045 -2.69307 -6.52131 -1.36344 8.98251 -10.3363 -7.45743 -13.0146 6.79403 TIMING: 49139000 CPU: 96905.2, 0.00931096/step Wall: 96905.2, 0.00931095/step, 2.22687 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49139000 1863.0610 10356.7623 6940.3872 96.3789 -81697.2220 816.4023 0.0000 0.0000 24450.4338 -37173.7965 310.7193 -61624.2303 -37002.9868 310.0718 307.1620 347.8846 349155.3490 17.9863 17.7937 PRESSURE: 49139500 -422.539 -3.58827 -50.4782 -3.58827 -515.137 -162.199 -50.4782 -162.199 -1325.3 GPRESSURE: 49139500 -493.791 -133.777 -146.607 -11.5374 -458.728 -223.863 -17.0109 -106.185 -1197.21 PRESSAVG: 49139500 -13.6337 -0.841753 26.8419 -0.841753 43.8285 25.4397 26.8419 25.4397 6.81844 GPRESSAVG: 49139500 -11.6772 0.328931 25.1739 -0.192339 43.3239 25.5038 29.3093 27.2361 6.23084 TIMING: 49139500 CPU: 96909.9, 0.00928174/step Wall: 96909.9, 0.00928174/step, 2.21859 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49139500 1897.8275 10437.7866 6863.8933 94.0627 -81008.7232 326.5300 0.0000 0.0000 24690.3667 -36698.2564 313.7684 -61388.6231 -36515.4172 310.1647 -754.3251 -716.5780 350632.3694 12.3378 12.6259 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 -122.713 -19.0886 -372.073 -19.0886 337.655 -37.4043 -372.073 -37.4043 -119.573 GPRESSURE: 49140000 -219.726 41.8382 -360.883 133.755 432.366 -31.9668 -134.392 -28.7998 -92.6927 PRESSAVG: 49140000 -88.3418 21.02 23.5143 21.02 50.3537 -9.08619 23.5143 -9.08619 0.855903 GPRESSAVG: 49140000 -90.1851 22.9263 23.9443 20.76 50.6381 -8.75348 21.525 -9.4639 2.10729 TIMING: 49140000 CPU: 96914.5, 0.00928011/step Wall: 96914.5, 0.00928011/step, 2.21691 hours remaining, 3950.980469 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: 49140000 1861.4650 10421.6326 6916.3917 86.4473 -81474.2712 536.4611 0.0000 0.0000 24644.4590 -37007.4144 313.1850 -61651.8734 -36820.7007 310.4185 31.7897 39.9826 350118.1377 -12.3774 -12.4799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49140000 LDB: ============= START OF LOAD BALANCING ============== 96917.9 LDB: ============== END OF LOAD BALANCING =============== 96917.9 LDB: =============== DONE WITH MIGRATION ================ 96917.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96918.3 LDB: Largest compute 238 load 0.041433 is 12.6% of average load 0.328228 LDB: Average compute 0.011241 is 3.4% of average load 0.328228 LDB: TIME 96918.3 LOAD: AVG 0.328228 MAX 0.355877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96918.3 LOAD: AVG 0.328228 MAX 0.355877 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96918.3 LOAD: AVG 0.328228 MAX 0.345575 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96918.3 LDB: =============== DONE WITH MIGRATION ================ 96918.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49140500 -269.006 -154.356 -53.904 -154.356 84.4247 -161.294 -53.904 -161.294 282.926 GPRESSURE: 49140500 -129.461 -43.976 101.654 -114.577 65.6288 -80.8436 -25.3892 -215.243 253.975 PRESSAVG: 49140500 -30.8665 -4.16811 -10.9827 -4.16811 -1.4348 82.1729 -10.9827 82.1729 17.8837 GPRESSAVG: 49140500 -28.4565 -4.83429 -11.3352 -3.39368 -0.909879 83.296 -12.2196 80.2799 18.5236 TIMING: 49140500 CPU: 96919.2, 0.00927352/step Wall: 96919.2, 0.00927352/step, 2.21405 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49140500 1858.9162 10480.9050 6922.9265 88.0151 -81419.1054 575.0841 0.0000 0.0000 24244.1906 -37249.0680 308.0983 -61493.2586 -37074.3681 309.6766 32.7817 63.3810 350190.6933 -4.8059 -3.6143 PRESSURE: 49141000 -101.044 378.887 95.9517 378.887 15.2279 263.863 95.9517 263.863 -156.243 GPRESSURE: 49141000 87.2936 227.828 60.709 413.164 -65.5836 278.644 124.299 284.579 -267.451 PRESSAVG: 49141000 27.3868 -49.4759 6.39148 -49.4759 56.6598 -35.3227 6.39148 -35.3227 -5.10608 GPRESSAVG: 49141000 27.0327 -49.9057 6.16168 -49.0733 56.7809 -34.4594 5.93297 -33.42 -6.44429 TIMING: 49141000 CPU: 96923.8, 0.00925193/step Wall: 96923.8, 0.00925193/step, 2.20761 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49141000 1936.5997 10443.2374 6934.6707 94.7208 -81516.8423 626.0319 0.0000 0.0000 24414.0582 -37067.5236 310.2570 -61481.5818 -36884.3245 310.6297 -80.6862 -81.9137 349704.1839 26.3135 25.7898 PRESSURE: 49141500 -657.376 -318.574 178.571 -318.574 -1064.8 -204.617 178.571 -204.617 -153.156 GPRESSURE: 49141500 -734.315 -327.607 175.124 -227.506 -897.612 -261.826 -29.7984 -207.732 -259.219 PRESSAVG: 49141500 8.6423 -27.3845 17.9818 -27.3845 8.7776 2.96795 17.9818 2.96795 17.9721 GPRESSAVG: 49141500 8.73681 -26.4129 17.5164 -26.793 7.82144 1.95924 16.1036 4.04437 17.285 TIMING: 49141500 CPU: 96928.4, 0.00922724/step Wall: 96928.4, 0.00922724/step, 2.20044 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49141500 1908.3289 10486.4395 6916.0772 101.0564 -81286.6024 404.2309 0.0000 0.0000 24133.9014 -37336.5682 306.6968 -61470.4696 -37159.6718 309.0339 -625.1112 -630.3819 351709.1667 11.7973 11.2811 LDB: ============= START OF LOAD BALANCING ============== 96932.7 LDB: ============== END OF LOAD BALANCING =============== 96932.7 LDB: =============== DONE WITH MIGRATION ================ 96932.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96933.1 LDB: Largest compute 454 load 0.042068 is 12.8% of average load 0.328553 LDB: Average compute 0.011237 is 3.4% of average load 0.328553 LDB: TIME 96933.1 LOAD: AVG 0.328553 MAX 0.354578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96933.1 LOAD: AVG 0.328553 MAX 0.354578 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96933.1 LOAD: AVG 0.328553 MAX 0.345777 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96933.1 LDB: =============== DONE WITH MIGRATION ================ 96933.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49142000 -129.08 -62.961 69.5205 -62.961 95.2197 -62.9829 69.5205 -62.9829 156.213 GPRESSURE: 49142000 -222.72 282.219 77.8357 -18.5718 262.7 -49.3176 53.9226 -135.227 91.7862 PRESSAVG: 49142000 14.2186 -35.0376 -15.3705 -35.0376 -37.7119 4.26669 -15.3705 4.26669 -7.53177 GPRESSAVG: 49142000 14.8981 -37.0704 -16.7767 -34.4994 -36.2483 4.60302 -15.7161 3.42864 -6.42104 TIMING: 49142000 CPU: 96933, 0.0092715/step Wall: 96933, 0.0092715/step, 2.20971 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49142000 1929.9060 10469.1150 6912.0449 82.7047 -81692.4406 660.4503 0.0000 0.0000 24312.4677 -37325.7518 308.9660 -61638.2195 -37152.0130 308.4974 40.7845 43.9224 350958.8692 -10.3417 -9.2571 PRESSURE: 49142500 -136.452 168.952 -22.7433 168.952 -470.364 -78.941 -22.7433 -78.941 -169.073 GPRESSURE: 49142500 -80.4454 36.0713 30.5911 94.5856 -539.942 -153.793 25.5116 -173.157 -60.6079 PRESSAVG: 49142500 -68.2339 16.7711 15.2586 16.7711 51.3383 25.2878 15.2586 25.2878 -41.1429 GPRESSAVG: 49142500 -67.4118 16.69 13.2887 16.2678 49.7682 22.5305 13.1005 22.9914 -40.6562 TIMING: 49142500 CPU: 96937.7, 0.00934845/step Wall: 96937.7, 0.00934845/step, 2.22675 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49142500 1952.9422 10505.0219 6879.9325 86.5817 -81190.1271 422.7442 0.0000 0.0000 24339.3402 -37003.5644 309.3075 -61342.9046 -36829.0419 308.9295 -258.6296 -226.9985 351126.2622 -19.3461 -19.4333 PRESSURE: 49143000 204.621 44.4817 258.287 44.4817 -306.41 50.3044 258.287 50.3044 -185.783 GPRESSURE: 49143000 89.9399 -75.054 379.763 36.5245 -187.082 239.237 193.275 20.58 -180.968 PRESSAVG: 49143000 22.2376 9.56956 19.2148 9.56956 13.3609 -0.0873125 19.2148 -0.0873126 18.6787 GPRESSAVG: 49143000 19.4689 9.83519 18.8386 11.156 13.2735 2.08693 17.75 -1.25811 18.102 TIMING: 49143000 CPU: 96942.4, 0.0092885/step Wall: 96942.4, 0.0092885/step, 2.21118 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49143000 1931.2748 10451.4071 6924.7937 82.9472 -81333.1516 572.0163 0.0000 0.0000 24643.7167 -36726.9958 313.1756 -61370.7124 -36557.6857 311.0114 -95.8573 -92.7033 350120.9110 18.0924 16.9481 LDB: ============= START OF LOAD BALANCING ============== 96947.6 LDB: ============== END OF LOAD BALANCING =============== 96947.6 LDB: =============== DONE WITH MIGRATION ================ 96947.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96948 LDB: Largest compute 732 load 0.040612 is 12.4% of average load 0.328421 LDB: Average compute 0.011220 is 3.4% of average load 0.328421 LDB: TIME 96948 LOAD: AVG 0.328421 MAX 0.351754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96948 LOAD: AVG 0.328421 MAX 0.351754 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96948 LOAD: AVG 0.328421 MAX 0.346177 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96948 LDB: =============== DONE WITH MIGRATION ================ 96948 Info: useSync: 1 useProxySync: 0 PRESSURE: 49143500 196.534 -208.095 -48.2642 -208.095 213.28 462.071 -48.2642 462.071 119.518 GPRESSURE: 49143500 214.792 -308.386 -50.6341 -7.56882 168.914 401.057 -175.283 363.141 220.899 PRESSAVG: 49143500 -4.87647 -11.6343 18.5357 -11.6343 0.35991 39.6772 18.5357 39.6772 38.057 GPRESSAVG: 49143500 -3.31603 -12.241 17.9391 -10.6369 0.853523 40.4931 18.6207 40.308 37.8072 TIMING: 49143500 CPU: 96947, 0.00936801/step Wall: 96947, 0.00936801/step, 2.22881 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49143500 1935.9098 10471.2583 6872.5360 85.8709 -81467.2386 710.5288 0.0000 0.0000 24467.4930 -36923.6418 310.9361 -61391.1348 -36740.0145 311.4449 176.4441 201.5352 350247.3905 11.1802 11.7816 PRESSURE: 49144000 327.723 -123.339 -63.4767 -123.339 -437.18 -400.563 -63.4767 -400.563 494.938 GPRESSURE: 49144000 322.781 -187.462 -124.94 -150.531 -363.01 -335.394 -62.0332 -317.577 449.858 PRESSAVG: 49144000 52.039 6.03078 -15.2954 6.03078 -58.2963 24.0542 -15.2954 24.0542 -13.7463 GPRESSAVG: 49144000 54.6411 6.82233 -14.018 3.94244 -56.5099 24.131 -12.9127 25.8977 -13.6816 TIMING: 49144000 CPU: 96951.7, 0.00926701/step Wall: 96951.7, 0.009267/step, 2.20349 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49144000 1876.8631 10464.7083 6848.0530 92.2386 -81369.0509 553.6166 0.0000 0.0000 24177.9508 -37355.6204 307.2565 -61533.5712 -37178.3507 309.2021 128.4938 136.5432 351143.8791 -6.6678 -5.1835 PRESSURE: 49144500 385.407 404.926 -259.854 404.926 201.207 164.962 -259.854 164.962 -451.198 GPRESSURE: 49144500 326.008 384.997 -291.014 238.118 171.002 -7.73418 -223.071 166.038 -319.344 PRESSAVG: 49144500 -3.91798 9.87135 -9.82151 9.87135 24.8584 -11.7575 -9.82151 -11.7575 33.3921 GPRESSAVG: 49144500 -6.42955 7.94894 -7.81387 9.48884 25.8268 -11.2538 -11.6703 -11.1175 35.136 TIMING: 49144500 CPU: 96956.3, 0.00929173/step Wall: 96956.3, 0.00929173/step, 2.20808 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49144500 1907.1999 10493.5691 6918.8908 84.2292 -81551.0831 583.5474 0.0000 0.0000 24489.4495 -37074.1972 311.2151 -61563.6467 -36906.3561 309.5065 45.1386 59.2218 350001.2810 18.1108 18.1778 LDB: ============= START OF LOAD BALANCING ============== 96962.5 LDB: ============== END OF LOAD BALANCING =============== 96962.5 LDB: =============== DONE WITH MIGRATION ================ 96962.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96962.8 LDB: Largest compute 454 load 0.046110 is 14.0% of average load 0.328274 LDB: Average compute 0.011216 is 3.4% of average load 0.328274 LDB: TIME 96962.9 LOAD: AVG 0.328274 MAX 0.353104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96962.9 LOAD: AVG 0.328274 MAX 0.353104 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96962.9 LOAD: AVG 0.328274 MAX 0.345887 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96962.9 LDB: =============== DONE WITH MIGRATION ================ 96962.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49145000 WRITING COORDINATES TO RESTART FILE AT STEP 49145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49145000 -129.72 367.886 -272.945 367.886 11.4495 248.481 -272.945 248.481 36.3955 GPRESSURE: 49145000 -3.41469 453.447 -237.542 248.787 -83.919 307.733 -289.347 252.208 14.968 PRESSAVG: 49145000 16.2281 12.3232 25.6247 12.3232 2.25794 -25.9637 25.6247 -25.9637 -7.80603 GPRESSAVG: 49145000 16.6478 10.8742 26.5058 10.0629 2.99028 -24.1385 24.8567 -25.7799 -8.30416 TIMING: 49145000 CPU: 96961, 0.009304/step Wall: 96961, 0.009304/step, 2.2097 hours remaining, 3950.980469 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: 49145000 1901.0006 10346.9309 6921.7517 78.1838 -81654.2347 732.1932 0.0000 0.0000 24432.7260 -37241.4485 310.4943 -61674.1744 -37055.2189 310.3845 -27.2916 -24.1219 350824.3911 3.5600 3.7780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49145000 PRESSURE: 49145500 399.569 120.719 44.9469 120.719 12.9136 -92.0998 44.9469 -92.0998 -150.784 GPRESSURE: 49145500 291.884 3.57998 -45.6235 -109.325 158.528 39.12 110.393 -97.0921 -127.629 PRESSAVG: 49145500 -16.4291 11.6315 -6.62958 11.6315 -8.96615 -58.2474 -6.62958 -58.2474 -17.0872 GPRESSAVG: 49145500 -16.3412 10.2657 -7.76399 13.5966 -8.09855 -58.2265 -6.1409 -57.594 -16.7803 TIMING: 49145500 CPU: 96965.6, 0.0092688/step Wall: 96965.6, 0.0092688/step, 2.20005 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49145500 1923.0773 10551.1765 6900.7135 97.4004 -81339.4357 559.8186 0.0000 0.0000 24341.8522 -36965.3973 309.3394 -61307.2495 -36795.9316 309.4354 87.2329 107.5942 350258.1373 -14.1608 -13.7400 PRESSURE: 49146000 40.3775 -291.233 92.8259 -291.233 12.0397 116.403 92.8259 116.403 -75.7314 GPRESSURE: 49146000 79.6719 -193.089 58.7106 -273.245 -18.9137 239.905 -43.6485 -60.1977 22.4498 PRESSAVG: 49146000 -30.395 26.8928 -8.03631 26.8928 0.246662 36.8409 -8.03631 36.8409 -5.25882 GPRESSAVG: 49146000 -30.4684 27.7396 -7.55736 26.824 0.205306 36.4075 -8.90197 37.6647 -4.26259 TIMING: 49146000 CPU: 96970.2, 0.00923698/step Wall: 96970.2, 0.00923698/step, 2.19122 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49146000 1908.5715 10370.8346 6926.6285 88.7769 -81168.0021 472.6157 0.0000 0.0000 24263.5403 -37137.0346 308.3442 -61400.5749 -36960.5223 310.1620 -7.7714 27.7360 350880.3042 -11.8024 -11.5086 PRESSURE: 49146500 -333.764 221.042 -16.8252 221.042 -103.082 185.483 -16.8252 185.483 18.1668 GPRESSURE: 49146500 -239.28 197.214 -120.331 187.916 -100.142 157.154 131.082 99.7346 8.83292 PRESSAVG: 49146500 -7.76408 20.0219 -38.8997 20.0219 -1.88333 -6.82355 -38.8997 -6.82355 3.27243 GPRESSAVG: 49146500 -7.61085 16.7757 -40.4665 21.3618 -1.71025 -7.52063 -37.0881 -7.60912 2.23289 TIMING: 49146500 CPU: 96974.8, 0.00923685/step Wall: 96974.8, 0.00923685/step, 2.1899 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49146500 1945.1288 10315.9214 6856.5879 93.9614 -81377.0012 455.3965 0.0000 0.0000 24269.1500 -37440.8552 308.4155 -61710.0053 -37262.7808 308.4185 -139.5597 -110.1963 350930.6522 -2.1250 -2.3627 LDB: ============= START OF LOAD BALANCING ============== 96977.3 LDB: ============== END OF LOAD BALANCING =============== 96977.3 LDB: =============== DONE WITH MIGRATION ================ 96977.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96977.7 LDB: Largest compute 3084 load 0.044401 is 13.5% of average load 0.328864 LDB: Average compute 0.011228 is 3.4% of average load 0.328864 LDB: TIME 96977.7 LOAD: AVG 0.328864 MAX 0.354661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96977.7 LOAD: AVG 0.328864 MAX 0.354661 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96977.7 LOAD: AVG 0.328864 MAX 0.346733 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96977.7 LDB: =============== DONE WITH MIGRATION ================ 96977.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49147000 -53.7578 122.886 -147.747 122.886 225.117 69.7288 -147.747 69.7288 -523.986 GPRESSURE: 49147000 5.4071 163.642 -193.354 152.725 233.548 78.8518 -252.16 -51.387 -499.818 PRESSAVG: 49147000 -117.349 3.08868 -17.3252 3.08868 89.7316 23.8213 -17.3252 23.8213 12.2983 GPRESSAVG: 49147000 -117.644 4.98509 -17.4945 2.52297 89.1351 24.654 -19.474 24.441 14.0543 TIMING: 49147000 CPU: 96979.5, 0.00927222/step Wall: 96979.5, 0.00927222/step, 2.197 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49147000 1903.3225 10399.5708 6857.0755 80.9616 -81499.8149 648.3172 0.0000 0.0000 24536.3380 -37074.2293 311.8110 -61610.5673 -36890.9363 309.2864 -117.5423 -86.9543 350899.2584 -5.1065 -4.8183 PRESSURE: 49147500 -821.335 -196.798 617.639 -196.798 -133.589 -62.5212 617.639 -62.5212 -806.433 GPRESSURE: 49147500 -836.733 -100.64 521.641 -118.488 -219.862 -100.672 584.983 -208.355 -661.382 PRESSAVG: 49147500 -13.3556 -14.6166 9.33246 -14.6166 33.8146 32.2501 9.33246 32.2501 -20.5022 GPRESSAVG: 49147500 -13.6581 -12.0284 8.44804 -13.1799 34.3164 33.539 9.62029 32.4899 -21.123 TIMING: 49147500 CPU: 96984.1, 0.0092406/step Wall: 96984.1, 0.0092406/step, 2.18822 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49147500 1914.8690 10362.0240 6965.2888 97.6518 -81057.9370 342.7945 0.0000 0.0000 24265.9602 -37109.3486 308.3750 -61375.3088 -36931.9588 310.0425 -587.1187 -572.6592 352386.0216 -0.0144 -0.1549 PRESSURE: 49148000 -238.254 294.964 405.443 294.964 784.287 -193.776 405.443 -193.776 53.8174 GPRESSURE: 49148000 -208.009 365.477 396.75 230.067 747.912 -264.493 476.844 -55.8498 103.468 PRESSAVG: 49148000 -34.3776 31.475 -12.0798 31.475 35.8211 100.159 -12.0798 100.159 -27.1432 GPRESSAVG: 49148000 -33.3963 34.2744 -11.2967 31.8076 37.1382 98.8768 -10.9594 99.1269 -27.2996 TIMING: 49148000 CPU: 96988.7, 0.00924356/step Wall: 96988.7, 0.00924356/step, 2.18764 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49148000 1887.7458 10429.9641 6895.8607 95.4949 -81273.7034 465.3103 0.0000 0.0000 24384.0315 -37115.2961 309.8754 -61499.3276 -36931.6954 309.7100 199.9500 214.4569 351062.7463 -8.5665 -7.8526 LDB: ============= START OF LOAD BALANCING ============== 96992.1 LDB: ============== END OF LOAD BALANCING =============== 96992.1 LDB: =============== DONE WITH MIGRATION ================ 96992.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96992.5 LDB: Largest compute 3083 load 0.043818 is 13.3% of average load 0.329563 LDB: Average compute 0.011223 is 3.4% of average load 0.329563 LDB: TIME 96992.5 LOAD: AVG 0.329563 MAX 0.354149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 96992.5 LOAD: AVG 0.329563 MAX 0.354149 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 96992.5 LOAD: AVG 0.329563 MAX 0.347419 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 96992.5 LDB: =============== DONE WITH MIGRATION ================ 96992.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49148500 161.129 -133.791 251.669 -133.791 -372.617 -204.962 251.669 -204.962 197.147 GPRESSURE: 49148500 251.247 -67.1879 159.667 -149.686 -350.821 -168.733 217.397 -394.796 160.138 PRESSAVG: 49148500 -58.7776 54.5447 40.6426 54.5447 63.7525 -0.691187 40.6426 -0.691187 -6.66114 GPRESSAVG: 49148500 -57.6437 52.9704 39.1263 55.4633 63.9457 -1.43396 39.946 -0.217876 -5.77934 TIMING: 49148500 CPU: 96993.3, 0.00921524/step Wall: 96993.3, 0.00921524/step, 2.17966 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49148500 1877.8329 10393.0491 6940.3967 90.3743 -81410.2556 624.3030 0.0000 0.0000 24315.3514 -37168.9482 309.0026 -61484.2995 -36984.1984 309.5662 -4.7805 20.1882 351003.6759 -0.5621 0.1742 PRESSURE: 49149000 -471.304 -166.127 -243.322 -166.127 414.369 -267.466 -243.322 -267.466 271.498 GPRESSURE: 49149000 -315.609 -81.0447 -185.602 -311.088 304.152 -267.258 -105.215 -350.43 242.616 PRESSAVG: 49149000 -43.0469 20.8092 -11.6856 20.8092 63.4285 -23.0716 -11.6856 -23.0716 14.826 GPRESSAVG: 49149000 -42.5273 22.194 -10.6849 20.8949 65.3964 -22.3115 -10.6955 -22.4969 14.7852 TIMING: 49149000 CPU: 96997.9, 0.00924227/step Wall: 96997.9, 0.00924227/step, 2.18477 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49149000 1835.8985 10366.6103 6907.5777 92.2041 -81870.1700 858.8220 0.0000 0.0000 24320.3440 -37488.7134 309.0661 -61809.0574 -37305.4531 308.9142 71.5210 77.0531 349786.5221 11.7359 12.5514 PRESSURE: 49149500 -268.348 102.862 132.04 102.862 250.995 307.906 132.04 307.906 -609.067 GPRESSURE: 49149500 -230.662 150.635 14.2311 10.5263 205.914 236.493 88.7939 23.8875 -580.545 PRESSAVG: 49149500 -22.7508 -27.2555 -11.3141 -27.2555 -28.1394 77.2393 -11.3141 77.2393 23.7568 GPRESSAVG: 49149500 -24.2905 -30.6999 -12.0426 -27.0885 -27.5778 76.9253 -11.3317 74.603 25.4763 TIMING: 49149500 CPU: 97002.6, 0.00926814/step Wall: 97002.6, 0.00926814/step, 2.1896 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49149500 1899.9924 10496.6594 6900.9653 96.2995 -81514.6795 522.3450 0.0000 0.0000 24462.1624 -37136.2555 310.8683 -61598.4180 -36959.6659 308.4168 -208.8065 -201.7644 350842.0640 -9.0445 -8.7973 LDB: ============= START OF LOAD BALANCING ============== 97006.9 LDB: ============== END OF LOAD BALANCING =============== 97006.9 LDB: =============== DONE WITH MIGRATION ================ 97006.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97007.3 LDB: Largest compute 3084 load 0.043570 is 13.3% of average load 0.328196 LDB: Average compute 0.011215 is 3.4% of average load 0.328196 LDB: TIME 97007.3 LOAD: AVG 0.328196 MAX 0.358799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97007.3 LOAD: AVG 0.328196 MAX 0.358799 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97007.3 LOAD: AVG 0.328196 MAX 0.344648 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97007.3 LDB: =============== DONE WITH MIGRATION ================ 97007.3 Info: useSync: 1 useProxySync: 0 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 -35.8708 -204.421 263.606 -204.421 -200.373 146.262 263.606 146.262 71.4059 GPRESSURE: 49150000 11.5261 -105.507 205.455 -156.085 -220.962 -38.7764 368.092 181.404 111.315 PRESSAVG: 49150000 40.9177 -63.0505 11.1662 -63.0505 15.6666 22.0046 11.1662 22.0046 -28.9808 GPRESSAVG: 49150000 39.5392 -59.3562 10.6948 -64.2396 13.4245 21.595 12.8044 23.5627 -27.7475 TIMING: 49150000 CPU: 97007.3, 0.00948128/step Wall: 97007.3, 0.00948128/step, 2.23864 hours remaining, 3950.980469 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: 49150000 1885.2809 10487.9520 6916.3384 92.7551 -81268.9701 499.2202 0.0000 0.0000 24277.9104 -37109.5131 308.5268 -61387.4234 -36928.1694 309.7563 -54.9459 -32.7067 349104.8995 9.2012 8.4054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49150000 PRESSURE: 49150500 -391.461 70.9725 -120.139 70.9725 -59.7161 -181.61 -120.139 -181.61 -638.342 GPRESSURE: 49150500 -321.551 -57.5243 -95.4209 -106.783 61.8826 -163.761 -73.767 -158.537 -723.168 PRESSAVG: 49150500 26.6707 47.4274 55.0234 47.4274 -1.74519 41.2602 55.0234 41.2602 -17.5147 GPRESSAVG: 49150500 27.5229 46.6641 55.4614 47.316 -1.77445 43.6062 57.3731 42.3542 -17.8763 TIMING: 49150500 CPU: 97011.9, 0.0092251/step Wall: 97011.9, 0.0092251/step, 2.17687 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49150500 1935.6407 10475.6607 6941.9725 97.8439 -81290.8014 549.7239 0.0000 0.0000 24317.0876 -36972.8720 309.0247 -61289.9596 -36803.1103 310.4051 -363.1729 -327.6122 352077.8382 2.4703 2.6241 PRESSURE: 49151000 -333.528 242.688 37.9403 242.688 21.0443 -516.136 37.9403 -516.136 27.4951 GPRESSURE: 49151000 -145.941 305.409 14.1835 227.117 50.448 -465.8 262.358 -477.554 -115.412 PRESSAVG: 49151000 -20.2142 20.164 -26.4175 20.164 38.8058 2.63293 -26.4175 2.63293 3.54746 GPRESSAVG: 49151000 -18.4082 20.5771 -27.5372 19.6583 38.7405 3.7258 -24.6026 2.4092 3.65932 TIMING: 49151000 CPU: 97016.5, 0.00920909/step Wall: 97016.5, 0.00920909/step, 2.17181 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49151000 1882.1370 10542.5053 6873.5926 101.0674 -81380.2652 487.1659 0.0000 0.0000 24436.2904 -37057.5065 310.5396 -61493.7969 -36877.2704 310.1210 -94.9963 -70.3016 350940.9001 7.3797 7.9972 LDB: ============= START OF LOAD BALANCING ============== 97021.8 LDB: ============== END OF LOAD BALANCING =============== 97021.8 LDB: =============== DONE WITH MIGRATION ================ 97021.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97022.2 LDB: Largest compute 3084 load 0.044675 is 13.5% of average load 0.329924 LDB: Average compute 0.011240 is 3.4% of average load 0.329924 LDB: TIME 97022.2 LOAD: AVG 0.329924 MAX 0.363199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97022.2 LOAD: AVG 0.329924 MAX 0.363199 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97022.2 LOAD: AVG 0.329924 MAX 0.347825 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97022.2 LDB: =============== DONE WITH MIGRATION ================ 97022.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49151500 57.2115 -13.7127 348.551 -13.7127 54.2626 -68.5821 348.551 -68.5821 -723.089 GPRESSURE: 49151500 20.9034 -47.5605 378.223 -173.863 36.7677 12.2559 380.422 23.1625 -630.533 PRESSAVG: 49151500 4.46552 23.3682 15.3469 23.3682 -16.4616 -32.4883 15.3469 -32.4883 16.9191 GPRESSAVG: 49151500 3.79834 24.3526 15.493 22.9356 -16.1235 -31.092 13.1241 -32.9324 16.7788 TIMING: 49151500 CPU: 97021.2, 0.00928895/step Wall: 97021.2, 0.00928895/step, 2.18935 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49151500 1872.6536 10402.2422 6869.4843 81.6012 -81248.3129 609.1158 0.0000 0.0000 24405.8310 -37007.3847 310.1525 -61413.2158 -36827.7346 310.3643 -203.8716 -190.9540 351399.3529 1.6410 1.4846 PRESSURE: 49152000 217.947 -186.524 12.2776 -186.524 -178.18 107.451 12.2776 107.451 37.2453 GPRESSURE: 49152000 155.474 -109.094 182.949 -109.57 -45.3176 68.0449 -70.9109 11.2839 49.8027 PRESSAVG: 49152000 -43.2722 5.4023 70.4215 5.4023 26.9593 -20.8712 70.4215 -20.8712 -0.400037 GPRESSAVG: 49152000 -42.1292 3.95275 71.7104 5.51632 27.5022 -21.5816 69.5295 -21.6445 -0.602588 TIMING: 49152000 CPU: 97025.8, 0.00922296/step Wall: 97025.8, 0.00922297/step, 2.17252 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49152000 1911.8052 10532.6708 6924.0333 89.1142 -81093.8465 531.8328 0.0000 0.0000 24473.6056 -36630.7846 311.0138 -61104.3902 -36459.0016 311.4017 25.6710 53.3197 351492.3201 -5.5710 -5.0765 PRESSURE: 49152500 -51.4625 103.627 -302.551 103.627 -10.6404 100.952 -302.551 100.952 -23.7316 GPRESSURE: 49152500 -44.0226 128.587 -290.425 231.292 -41.3408 26.1547 30.2542 171.896 60.9789 PRESSAVG: 49152500 -88.2585 26.6893 28.3761 26.6893 14.7984 -38.4485 28.3761 -38.4485 -42.7387 GPRESSAVG: 49152500 -87.239 27.6885 28.1815 25.286 15.3182 -37.2681 27.5489 -36.0556 -43.5007 TIMING: 49152500 CPU: 97030.4, 0.00920208/step Wall: 97030.4, 0.00920208/step, 2.16632 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49152500 1925.9369 10540.1333 6872.2640 73.4583 -81078.1114 590.0067 0.0000 0.0000 24597.3262 -36478.9861 312.5860 -61076.3122 -36295.5188 311.5323 -28.6115 -8.1282 351845.1465 -38.7330 -38.4739 LDB: ============= START OF LOAD BALANCING ============== 97036.6 LDB: ============== END OF LOAD BALANCING =============== 97036.6 LDB: =============== DONE WITH MIGRATION ================ 97036.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97036.9 LDB: Largest compute 3084 load 0.043644 is 13.3% of average load 0.327959 LDB: Average compute 0.011204 is 3.4% of average load 0.327959 LDB: TIME 97036.9 LOAD: AVG 0.327959 MAX 0.354764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97036.9 LOAD: AVG 0.327959 MAX 0.354764 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97036.9 LOAD: AVG 0.327959 MAX 0.344936 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97036.9 LDB: =============== DONE WITH MIGRATION ================ 97037 Info: useSync: 1 useProxySync: 0 PRESSURE: 49153000 193.323 -172.331 119.842 -172.331 212.888 -87.8798 119.842 -87.8798 -210.729 GPRESSURE: 49153000 89.0969 -97.5065 108.495 -150.209 223.51 -39.694 30.9398 -30.864 -39.0233 PRESSAVG: 49153000 17.6423 21.6929 -22.4395 21.6929 -8.37902 -21.7289 -22.4395 -21.7289 14.513 GPRESSAVG: 49153000 17.3019 21.464 -21.7416 21.86 -8.67662 -20.7834 -25.0097 -21.7242 14.1419 TIMING: 49153000 CPU: 97035, 0.00929853/step Wall: 97035, 0.00929853/step, 2.18774 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49153000 1914.1832 10282.5271 6860.5567 93.8033 -81289.3544 734.5969 0.0000 0.0000 24399.4631 -37004.2240 310.0716 -61403.6871 -36831.0140 310.3905 65.1608 91.1945 351557.4396 7.9255 7.5891 PRESSURE: 49153500 74.9852 -121.192 -73.0343 -121.192 276.378 -256.957 -73.0343 -256.957 -58.1174 GPRESSURE: 49153500 39.5758 -163.563 40.0889 -148.869 375.926 -407.382 -119.103 -150.645 -116.134 PRESSAVG: 49153500 -48.0918 10.6145 -64.2111 10.6145 111.056 37.8686 -64.2111 37.8686 10.6135 GPRESSAVG: 49153500 -47.7447 10.8097 -63.1846 10.7785 111.269 38.1498 -61.4942 35.1239 10.3513 TIMING: 49153500 CPU: 97039.7, 0.00925414/step Wall: 97039.7, 0.00925414/step, 2.17601 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49153500 1917.5005 10571.2178 6912.4140 88.9604 -81123.4040 300.7506 0.0000 0.0000 24454.0074 -36878.5533 310.7647 -61332.5607 -36704.2089 311.0716 97.7487 99.7891 349918.7252 24.5259 24.6254 PRESSURE: 49154000 -234.687 -1.79562 348.421 -1.79562 -401.134 47.001 348.421 47.001 -133.363 GPRESSURE: 49154000 -115.675 64.2554 292.197 124.942 -435.161 99.3503 100.08 38.0842 -173.082 PRESSAVG: 49154000 28.2646 26.6872 -27.5298 26.6872 -2.59495 40.6614 -27.5298 40.6614 -33.2183 GPRESSAVG: 49154000 28.5908 25.2693 -26.217 27.871 -1.57755 40.3231 -28.5766 41.3189 -33.3341 TIMING: 49154000 CPU: 97044.3, 0.00923568/step Wall: 97044.3, 0.00923568/step, 2.17039 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49154000 1913.0864 10460.5500 6899.0415 93.7036 -81094.3322 412.7408 0.0000 0.0000 24262.7770 -37052.4330 308.3345 -61315.2100 -36875.5286 311.3789 -256.3945 -241.3062 350876.8072 -2.5162 -2.1070 PRESSURE: 49154500 -198.032 -144.655 235.457 -144.655 -24.9313 531.609 235.457 531.609 -432.862 GPRESSURE: 49154500 -180.144 -52.653 206.482 -63.9046 -12.5131 399.613 74.5928 448.337 -387.111 PRESSAVG: 49154500 -11.4916 46.4901 -55.9147 46.4901 0.335594 5.42281 -55.9147 5.42281 -5.62905 GPRESSAVG: 49154500 -13.0669 48.8942 -56.6141 44.7278 1.69178 7.54457 -56.0233 3.3745 -7.67151 TIMING: 49154500 CPU: 97048.9, 0.00922688/step Wall: 97048.9, 0.00922688/step, 2.16703 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49154500 1913.3490 10478.5934 6934.2281 83.9606 -81313.8919 394.4571 0.0000 0.0000 24584.6508 -36924.6530 312.4249 -61509.3038 -36751.8514 311.4745 -218.6083 -193.2560 350473.8535 -5.5950 -6.3489 LDB: ============= START OF LOAD BALANCING ============== 97051.4 LDB: ============== END OF LOAD BALANCING =============== 97051.4 LDB: =============== DONE WITH MIGRATION ================ 97051.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97051.7 LDB: Largest compute 3084 load 0.046227 is 14.0% of average load 0.329845 LDB: Average compute 0.011264 is 3.4% of average load 0.329845 LDB: TIME 97051.7 LOAD: AVG 0.329845 MAX 0.362841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97051.7 LOAD: AVG 0.329845 MAX 0.362841 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97051.7 LOAD: AVG 0.329845 MAX 0.347546 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97051.8 LDB: =============== DONE WITH MIGRATION ================ 97051.8 Info: useSync: 1 useProxySync: 0 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 -351.234 -190.58 337.108 -190.58 -411.969 76.0744 337.108 76.0744 -444.345 GPRESSURE: 49155000 -236.53 -89.7307 379.53 -185.081 -407.363 141.848 106.385 -157.766 -407.876 PRESSAVG: 49155000 -44.1054 71.5336 32.0115 71.5336 19.7865 79.6238 32.0115 79.6238 -5.17521 GPRESSAVG: 49155000 -42.1567 73.0724 31.3713 72.8845 19.6536 79.7886 30.3428 80.4006 -3.51308 TIMING: 49155000 CPU: 97053.6, 0.0093292/step Wall: 97053.6, 0.0093292/step, 2.18977 hours remaining, 3950.980469 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: 49155000 1908.2497 10488.3660 6916.0455 91.5861 -81403.2965 641.0269 0.0000 0.0000 24567.4938 -36790.5285 312.2069 -61358.0223 -36615.3919 311.9201 -402.5163 -350.5896 349909.5717 -9.8314 -8.6721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49155000 PRESSURE: 49155500 346.803 -233.45 12.5384 -233.45 7.35473 -101.384 12.5384 -101.384 -36.4461 GPRESSURE: 49155500 405.087 -91.9714 74.5656 -240.701 16.8103 -94.2668 7.0441 8.93042 -128.493 PRESSAVG: 49155500 -14.8375 60.5186 -23.6108 60.5186 -13.7045 27.3476 -23.6108 27.3476 -2.83665 GPRESSAVG: 49155500 -14.6066 61.3298 -24.2761 59.6353 -13.1609 27.972 -23.6102 28.6158 -3.91989 TIMING: 49155500 CPU: 97058.2, 0.0092561/step Wall: 97058.2, 0.0092561/step, 2.17133 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49155500 1901.6715 10387.7587 6840.9057 89.2570 -81537.2443 761.1102 0.0000 0.0000 24678.1194 -36878.4217 313.6128 -61556.5412 -36697.4922 311.0398 105.9039 97.8015 350672.3947 -10.4595 -10.5625 PRESSURE: 49156000 -251.931 -5.5895 -310.894 -5.5895 300.565 166.063 -310.894 166.063 46.0869 GPRESSURE: 49156000 -139.275 81.2523 -366.928 -13.6721 299.433 247.633 -237.547 248.646 -25.1102 PRESSAVG: 49156000 -99.3506 -29.1434 27.4257 -29.1434 67.3959 15.7161 27.4257 15.7161 22.6988 GPRESSAVG: 49156000 -98.3989 -30.7191 27.371 -28.3333 67.1455 17.4615 26.5215 14.2031 22.6436 TIMING: 49156000 CPU: 97062.9, 0.00933689/step Wall: 97062.9, 0.00933689/step, 2.18898 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49156000 1966.0920 10545.7305 6822.6037 92.5240 -81575.6841 820.7421 0.0000 0.0000 24519.4822 -36808.5095 311.5968 -61327.9917 -36642.5231 310.2962 31.5738 45.0157 348576.8842 -3.0853 -2.8699 LDB: ============= START OF LOAD BALANCING ============== 97066.3 LDB: ============== END OF LOAD BALANCING =============== 97066.3 LDB: =============== DONE WITH MIGRATION ================ 97066.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97066.6 LDB: Largest compute 454 load 0.043824 is 13.3% of average load 0.328533 LDB: Average compute 0.011211 is 3.4% of average load 0.328533 LDB: TIME 97066.6 LOAD: AVG 0.328533 MAX 0.35806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97066.6 LOAD: AVG 0.328533 MAX 0.35806 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97066.6 LOAD: AVG 0.328533 MAX 0.346364 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97066.6 LDB: =============== DONE WITH MIGRATION ================ 97066.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49156500 -276.093 75.8953 -195.225 75.8953 -401.606 38.1275 -195.225 38.1275 -375.884 GPRESSURE: 49156500 -267.102 162.543 -15.4095 208.622 -208.166 -83.8634 -304.842 188.68 -507.915 PRESSAVG: 49156500 -91.3477 35.2418 -34.1231 35.2418 94.4596 -56.6256 -34.1231 -56.6256 -7.17852 GPRESSAVG: 49156500 -93.4639 35.0353 -33.1725 32.5319 94.1201 -57.8119 -33.9214 -56.3807 -7.29619 TIMING: 49156500 CPU: 97067.5, 0.00930189/step Wall: 97067.5, 0.0093019/step, 2.17949 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49156500 1933.1189 10483.3636 6881.2845 91.3231 -81435.8277 555.5060 0.0000 0.0000 24290.2535 -37200.9781 308.6837 -61491.2316 -37026.5260 310.2263 -351.1946 -327.7278 349297.3805 -1.3555 -2.2133 PRESSURE: 49157000 153.188 -129.079 -327.098 -129.079 584.038 84.91 -327.098 84.91 238.728 GPRESSURE: 49157000 157.593 -207.663 -414.999 -130.528 587.044 -39.0683 -367.133 165.817 303.521 PRESSAVG: 49157000 -101.812 0.614682 -30.776 0.614682 81.6813 3.74059 -30.776 3.74059 -8.39585 GPRESSAVG: 49157000 -101.994 1.15466 -31.2296 0.851462 80.1454 3.15223 -28.2075 4.67889 -7.73123 TIMING: 49157000 CPU: 97072.2, 0.00932224/step Wall: 97072.2, 0.00932224/step, 2.18296 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49157000 1926.2599 10431.9899 6890.5563 103.2379 -81678.6276 755.3518 0.0000 0.0000 24530.6446 -37040.5872 311.7386 -61571.2318 -36865.7139 310.0544 325.3180 349.3860 348598.2559 -9.5089 -9.8601 PRESSURE: 49157500 279.322 -156.511 -188.872 -156.511 424.357 239.342 -188.872 239.342 18.3555 GPRESSURE: 49157500 243.509 -278.834 -193.094 -199.877 446.68 167.282 -422.084 134.677 -7.48519 PRESSAVG: 49157500 -125.993 -21.8136 -41.1687 -21.8136 124.259 0.873194 -41.1687 0.873194 -19.7564 GPRESSAVG: 49157500 -126.689 -21.4438 -41.0144 -21.6261 124.002 0.224566 -43.2908 1.54513 -20.275 TIMING: 49157500 CPU: 97076.8, 0.00926801/step Wall: 97076.8, 0.00926801/step, 2.16897 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49157500 1961.7344 10715.4263 6920.7545 87.2616 -81385.2004 495.7122 0.0000 0.0000 24261.9257 -36942.3858 308.3237 -61204.3114 -36769.9698 310.9815 240.6779 227.5678 349912.8639 -7.1637 -7.6538 LDB: ============= START OF LOAD BALANCING ============== 97081.1 LDB: ============== END OF LOAD BALANCING =============== 97081.1 LDB: =============== DONE WITH MIGRATION ================ 97081.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97081.5 LDB: Largest compute 3083 load 0.042329 is 12.9% of average load 0.329193 LDB: Average compute 0.011246 is 3.4% of average load 0.329193 LDB: TIME 97081.5 LOAD: AVG 0.329193 MAX 0.353583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97081.5 LOAD: AVG 0.329193 MAX 0.353583 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97081.5 LOAD: AVG 0.329193 MAX 0.346911 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97081.5 LDB: =============== DONE WITH MIGRATION ================ 97081.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49158000 -82.4591 9.10075 -177.253 9.10075 -78.8379 301.425 -177.253 301.425 -261.893 GPRESSURE: 49158000 30.7557 -121.731 44.7365 -229.125 -75.6916 268.244 -111.274 217.975 -353.32 PRESSAVG: 49158000 -73.1217 30.0945 -66.7007 30.0945 51.3715 -2.17345 -66.7007 -2.17345 17.6191 GPRESSAVG: 49158000 -72.6431 31.2457 -66.1301 29.6516 53.6931 -4.12768 -67.2204 0.200717 17.4434 TIMING: 49158000 CPU: 97081.5, 0.00927883/step Wall: 97081.5, 0.00927883/step, 2.17022 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49158000 1907.8535 10513.8106 6914.4448 83.8265 -81084.5460 466.7813 0.0000 0.0000 24751.3265 -36446.5027 314.5431 -61197.8293 -36259.0961 312.6971 -141.0634 -132.7520 351234.6918 -1.3770 -0.5022 PRESSURE: 49158500 169.097 264.506 36.992 264.506 199.882 -198.179 36.992 -198.179 -182.145 GPRESSURE: 49158500 156.837 344.05 -161.67 371.959 215.747 -236.265 -37.8088 -133.727 -162.241 PRESSAVG: 49158500 7.24528 72.3309 -7.4385 72.3309 -5.53959 -15.1962 -7.4385 -15.1962 -13.9461 GPRESSAVG: 49158500 5.28247 74.505 -5.60975 70.397 -4.50337 -16.3442 -7.7882 -14.8586 -14.4784 TIMING: 49158500 CPU: 97086.2, 0.00943363/step Wall: 97086.2, 0.00943363/step, 2.20511 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49158500 1893.6766 10525.7602 6864.1425 81.7059 -81110.9161 567.2563 0.0000 0.0000 24408.6474 -36769.7271 310.1883 -61178.3745 -36594.5276 312.1642 62.2781 70.1143 350716.4445 -4.0802 -4.5664 PRESSURE: 49159000 48.4592 -44.9817 112.169 -44.9817 323.835 221.811 112.169 221.811 61.6175 GPRESSURE: 49159000 243.005 11.5732 49.6896 51.3547 196.079 287.26 63.3761 247.52 61.2848 PRESSAVG: 49159000 -1.91837 16.4697 -29.5699 16.4697 20.333 5.14042 -29.5699 5.14042 -17.3248 GPRESSAVG: 49159000 -2.9719 15.8335 -30.0153 14.2487 18.7781 7.61526 -28.0365 4.67968 -15.712 TIMING: 49159000 CPU: 97090.9, 0.00943758/step Wall: 97090.9, 0.00943758/step, 2.20472 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49159000 1920.9622 10417.6314 6884.0826 92.4274 -81682.8874 754.8351 0.0000 0.0000 24570.4215 -37042.5271 312.2441 -61612.9486 -36874.6546 311.4024 144.6374 166.7895 350134.9994 0.3633 0.0314 LDB: ============= START OF LOAD BALANCING ============== 97096.1 LDB: ============== END OF LOAD BALANCING =============== 97096.1 LDB: =============== DONE WITH MIGRATION ================ 97096.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97096.5 LDB: Largest compute 3083 load 0.042498 is 12.9% of average load 0.329119 LDB: Average compute 0.011256 is 3.4% of average load 0.329119 LDB: TIME 97096.5 LOAD: AVG 0.329119 MAX 0.358365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97096.5 LOAD: AVG 0.329119 MAX 0.358365 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97096.5 LOAD: AVG 0.329119 MAX 0.347002 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97096.5 LDB: =============== DONE WITH MIGRATION ================ 97096.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49159500 154.709 -356.953 53.4677 -356.953 266.995 -195.832 53.4677 -195.832 519.366 GPRESSURE: 49159500 322.199 -368.506 100.711 -310.546 272.431 -75.3178 184.52 -159.534 370.836 PRESSAVG: 49159500 -93.786 15.4391 -45.2567 15.4391 47.9734 50.4866 -45.2567 50.4866 8.7212 GPRESSAVG: 49159500 -94.1334 13.7736 -41.9649 15.7664 48.9804 48.9408 -46.4965 50.0192 10.0884 TIMING: 49159500 CPU: 97095.6, 0.00934942/step Wall: 97095.6, 0.00934942/step, 2.18283 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49159500 1916.1394 10471.1631 6911.0730 100.8853 -81749.9543 832.0658 0.0000 0.0000 24328.3592 -37190.2685 309.1680 -61518.6277 -37015.8336 310.2462 313.6898 321.8219 350252.6348 -12.3638 -11.6882 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 406.875 -345.069 -62.5805 -345.069 -381.16 192.055 -62.5805 192.055 -21.9627 GPRESSURE: 49160000 428.001 -248.542 -161.319 -282.364 -448.293 248.641 -47.3509 386.233 73.1883 PRESSAVG: 49160000 -28.48 -1.68432 -41.8218 -1.68432 43.2038 93.2595 -41.8218 93.2595 29.326 GPRESSAVG: 49160000 -29.5232 -0.342121 -45.2141 -1.30789 43.7656 93.9919 -41.2176 90.9902 29.8391 TIMING: 49160000 CPU: 97100.2, 0.00937668/step Wall: 97100.2, 0.00937668/step, 2.18789 hours remaining, 3950.980469 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: 49160000 1887.2606 10484.4177 6903.8234 75.9085 -81413.7541 551.9985 0.0000 0.0000 24386.5672 -37123.7782 309.9077 -61510.3454 -36941.8073 310.4547 1.2507 17.6322 350901.4341 14.6833 14.6938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49160000 PRESSURE: 49160500 239.331 -74.324 258.425 -74.324 -180.041 51.6688 258.425 51.6688 393.617 GPRESSURE: 49160500 199.049 -131.099 208.98 -26.5522 -82.4029 45.9828 223.252 6.81015 385.293 PRESSAVG: 49160500 -3.5926 34.2001 -43.3442 34.2001 40.191 70.0927 -43.3442 70.0927 -43.1126 GPRESSAVG: 49160500 -3.48456 32.7587 -43.1845 35.2278 41.1214 71.7532 -44.2445 69.9299 -41.6952 TIMING: 49160500 CPU: 97105, 0.00942725/step Wall: 97105, 0.00942725/step, 2.19838 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49160500 1880.5242 10479.9865 6891.0123 80.9195 -81406.3086 585.7935 0.0000 0.0000 24484.6237 -37003.4490 311.1538 -61488.0727 -36824.0155 309.7766 150.9694 167.3132 349984.8542 -2.1714 -1.3528 LDB: ============= START OF LOAD BALANCING ============== 97111.2 LDB: ============== END OF LOAD BALANCING =============== 97111.2 LDB: =============== DONE WITH MIGRATION ================ 97111.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97111.6 LDB: Largest compute 732 load 0.044423 is 13.5% of average load 0.328517 LDB: Average compute 0.011219 is 3.4% of average load 0.328517 LDB: TIME 97111.6 LOAD: AVG 0.328517 MAX 0.361303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97111.6 LOAD: AVG 0.328517 MAX 0.361303 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97111.6 LOAD: AVG 0.328517 MAX 0.346087 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97111.6 LDB: =============== DONE WITH MIGRATION ================ 97111.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49161000 -262.546 504.802 -225.154 504.802 -1014.16 68.5731 -225.154 68.5731 -323.292 GPRESSURE: 49161000 -252.339 370.474 -102.496 301.61 -902.884 117.116 -160.602 246.206 -469.382 PRESSAVG: 49161000 8.28177 28.8085 2.61674 28.8085 -9.42065 -60.91 2.61674 -60.91 2.29916 GPRESSAVG: 49161000 7.66577 28.3242 1.21768 27.2751 -7.60021 -61.88 0.811701 -59.9214 3.55062 TIMING: 49161000 CPU: 97109.7, 0.00942554/step Wall: 97109.7, 0.00942554/step, 2.19667 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49161000 1973.9598 10527.1204 6874.6772 86.8595 -81260.5165 411.0931 0.0000 0.0000 24549.9340 -36836.8724 311.9838 -61386.8064 -36654.2489 311.3390 -533.3336 -541.5352 352040.0417 0.3868 1.2054 PRESSURE: 49161500 -541.685 -132.365 139.667 -132.365 11.7375 -153.245 139.667 -153.245 -522.784 GPRESSURE: 49161500 -503.805 -159.447 157.532 -214.701 5.69329 -46.5518 -75.8401 -322.377 -591.246 PRESSAVG: 49161500 -40.7835 32.3396 21.7916 32.3396 44.9339 29.8345 21.7916 29.8345 6.9919 GPRESSAVG: 49161500 -38.7509 32.7627 22.7905 33.459 46.2061 30.219 20.4828 28.7779 6.39487 TIMING: 49161500 CPU: 97114.3, 0.00918222/step Wall: 97114.3, 0.00918222/step, 2.13869 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49161500 1887.9853 10520.5815 6925.0620 98.5172 -81285.0755 403.9047 0.0000 0.0000 24448.6911 -37000.3336 310.6971 -61449.0248 -36823.1598 311.3630 -350.9107 -363.1194 350404.3677 3.7141 4.6167 PRESSURE: 49162000 145.74 112.088 -79.3712 112.088 378.654 -92.7555 -79.3712 -92.7555 212.16 GPRESSURE: 49162000 283.888 139.303 -99.6227 62.8141 407.02 -1.85484 -164.877 -248.439 99.1996 PRESSAVG: 49162000 61.9046 -14.1008 -90.9491 -14.1008 15.6277 -46.3931 -90.9491 -46.3931 41.7633 GPRESSAVG: 49162000 62.0364 -14.457 -92.6003 -15.2154 15.6353 -45.7345 -91.1541 -43.2186 42.27 TIMING: 49162000 CPU: 97118.9, 0.00917557/step Wall: 97118.9, 0.00917557/step, 2.13587 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49162000 1931.5032 10337.2232 6885.7500 80.7257 -81483.3271 558.6583 0.0000 0.0000 24465.2379 -37224.2287 310.9074 -61689.4666 -37056.6608 310.9504 245.5181 263.3692 348703.3894 39.7652 39.9806 PRESSURE: 49162500 127.754 -226.391 138.411 -226.391 -285.437 -85.6537 138.411 -85.6537 -115.606 GPRESSURE: 49162500 176.032 -304.084 213.519 -384.691 -256.519 18.2108 281.489 -250.143 -135.666 PRESSAVG: 49162500 18.3564 6.53411 7.5983 6.53411 40.2927 39.6325 7.5983 39.6325 5.30424 GPRESSAVG: 49162500 19.1639 3.83822 8.993 5.72837 40.3756 40.5096 7.02716 40.4761 6.59384 TIMING: 49162500 CPU: 97123.5, 0.00926115/step Wall: 97123.5, 0.00926115/step, 2.1545 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49162500 1913.2212 10421.7610 6866.1030 81.7419 -81442.6579 719.4172 0.0000 0.0000 24415.2272 -37025.1863 310.2719 -61440.4135 -36851.9053 309.5032 -91.0962 -72.0512 351147.7408 21.3178 22.0444 LDB: ============= START OF LOAD BALANCING ============== 97125.9 LDB: ============== END OF LOAD BALANCING =============== 97125.9 LDB: =============== DONE WITH MIGRATION ================ 97125.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97126.3 LDB: Largest compute 732 load 0.043059 is 13.1% of average load 0.329188 LDB: Average compute 0.011212 is 3.4% of average load 0.329188 LDB: TIME 97126.3 LOAD: AVG 0.329188 MAX 0.35097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97126.3 LOAD: AVG 0.329188 MAX 0.35097 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97126.3 LOAD: AVG 0.329188 MAX 0.346687 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97126.3 LDB: =============== DONE WITH MIGRATION ================ 97126.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49163000 322.192 99.3576 101.741 99.3576 163.103 36.3412 101.741 36.3412 245.269 GPRESSURE: 49163000 192.986 -54.2259 197.857 59.4525 368.18 -2.17407 38.2963 -64.1203 218.979 PRESSAVG: 49163000 28.9527 22.0058 74.7773 22.0058 3.30937 17.5525 74.7773 17.5525 10.3158 GPRESSAVG: 49163000 26.5021 23.3839 75.2739 23.1994 3.87546 17.0372 74.4144 18.6961 8.9264 TIMING: 49163000 CPU: 97128.1, 0.00927563/step Wall: 97128.1, 0.00927563/step, 2.15658 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49163000 1896.0258 10470.9113 6911.8253 99.8685 -81260.2240 497.1621 0.0000 0.0000 24359.2922 -37025.1388 309.5611 -61384.4310 -36849.8644 310.5178 243.5211 260.0482 349470.7928 14.1926 13.1013 PRESSURE: 49163500 -243.654 136.955 40.9406 136.955 -139.804 516.062 40.9406 516.062 817.178 GPRESSURE: 49163500 -66.5022 142.693 -26.5549 74.5953 -163.292 368.407 86.728 493.252 739.029 PRESSAVG: 49163500 79.1882 -16.0225 47.6842 -16.0225 -77.0287 -23.7222 47.6842 -23.7222 -19.9827 GPRESSAVG: 49163500 79.2822 -17.3412 47.0341 -14.145 -75.6498 -21.0449 50.4249 -25.6239 -20.963 TIMING: 49163500 CPU: 97132.8, 0.00925812/step Wall: 97132.8, 0.00925811/step, 2.15123 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49163500 1918.8128 10543.8151 6883.2010 83.3188 -81280.3579 606.4685 0.0000 0.0000 24505.4656 -36739.2761 311.4186 -61244.7417 -36565.9653 310.3452 144.5734 169.7447 351223.3341 -5.9411 -5.7769 PRESSURE: 49164000 269.999 -281.686 -291.642 -281.686 467.123 -367.958 -291.642 -367.958 114.526 GPRESSURE: 49164000 202.816 -324.784 -247.836 -396.543 452.514 -344.748 -354.805 -409.264 231.208 PRESSAVG: 49164000 9.49699 -14.4778 -13.4902 -14.4778 -47.2476 27.1033 -13.4902 27.1033 8.59536 GPRESSAVG: 49164000 7.01435 -14.4583 -14.0229 -16.3576 -47.8339 26.1817 -15.7644 29.9012 9.70548 TIMING: 49164000 CPU: 97137.4, 0.00925273/step Wall: 97137.4, 0.00925274/step, 2.14869 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49164000 1895.7884 10568.3044 6868.7851 90.3689 -81310.9509 747.8706 0.0000 0.0000 24437.5868 -36702.2468 310.5560 -61139.8336 -36528.1794 311.2716 283.8829 295.5125 350719.0119 -9.7184 -10.3713 LDB: ============= START OF LOAD BALANCING ============== 97140.8 LDB: ============== END OF LOAD BALANCING =============== 97140.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 97140.8 LDB: ============= START OF LOAD BALANCING ============== 97141.1 LDB: Largest compute 454 load 0.044615 is 13.5% of average load 0.329408 LDB: Average compute 0.011249 is 3.4% of average load 0.329408 LDB: TIME 97141.1 LOAD: AVG 0.329408 MAX 0.350559 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97141.1 LOAD: AVG 0.329408 MAX 0.350559 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97141.1 LOAD: AVG 0.329408 MAX 0.346944 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97141.1 LDB: =============== DONE WITH MIGRATION ================ 97141.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49164500 -202.589 -145.86 -12.5917 -145.86 428.732 -136.51 -12.5917 -136.51 181.946 GPRESSURE: 49164500 -153.328 -117.913 6.48897 -22.6878 397.956 -167.176 -76.8313 -100.909 189.48 PRESSAVG: 49164500 -17.1221 -34.7187 -42.5245 -34.7187 34.2147 25.1898 -42.5245 25.1898 20.5725 GPRESSAVG: 49164500 -16.4389 -33.9425 -42.7098 -33.7347 35.2567 25.3129 -40.9781 25.087 19.1084 TIMING: 49164500 CPU: 97142, 0.0092404/step Wall: 97142, 0.0092404/step, 2.14454 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49164500 1868.3431 10490.8161 6897.5755 95.2165 -81491.2168 747.8282 0.0000 0.0000 24772.4533 -36618.9842 314.8116 -61391.4374 -36452.7312 311.9362 136.0297 144.7025 350449.5056 12.5550 12.6421 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 -53.3286 243.406 -196.86 243.406 -596.483 262.976 -196.86 262.976 -291.398 GPRESSURE: 49165000 -33.049 321.984 -14.0151 513.702 -489.647 202.757 -74.2726 81.1253 -354.675 PRESSAVG: 49165000 25.7923 -17.5164 27.878 -17.5164 -29.0054 15.2935 27.878 15.2935 -6.11906 GPRESSAVG: 49165000 27.5237 -20.0297 26.3118 -18.8781 -29.9222 13.6955 26.9138 16.7728 -5.46479 TIMING: 49165000 CPU: 97146.6, 0.00926736/step Wall: 97146.6, 0.00926736/step, 2.14951 hours remaining, 3950.980469 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: 49165000 1906.9177 10346.6303 6928.8003 97.6341 -81219.1630 384.0096 0.0000 0.0000 24786.3299 -36768.8412 314.9879 -61555.1711 -36576.2725 311.9967 -313.7368 -292.4568 349591.3046 -3.1107 -2.6211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49165000 PRESSURE: 49165500 -140.749 -148.906 -158.763 -148.906 -438.947 289.7 -158.763 289.7 -252.893 GPRESSURE: 49165500 -54.4956 -309.537 43.7975 17.859 -404.63 363.296 -86.3686 138.01 -330.921 PRESSAVG: 49165500 59.7309 9.89669 -1.07023 9.89669 -60.3593 59.325 -1.07023 59.325 22.2239 GPRESSAVG: 49165500 58.5124 10.0725 0.573944 11.3844 -60.2523 60.5304 -0.054436 58.0004 21.5367 TIMING: 49165500 CPU: 97151.3, 0.00925497/step Wall: 97151.3, 0.00925497/step, 2.14535 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49165500 1933.3894 10567.1394 6898.8395 93.9441 -81196.6471 544.1316 0.0000 0.0000 24458.0996 -36701.1034 310.8167 -61159.2031 -36512.8764 312.6757 -277.5298 -263.3491 350832.6651 7.1985 6.5989 LDB: ============= START OF LOAD BALANCING ============== 97155.6 LDB: ============== END OF LOAD BALANCING =============== 97155.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 97155.6 LDB: ============= START OF LOAD BALANCING ============== 97155.9 LDB: Largest compute 216 load 0.042732 is 13.0% of average load 0.328067 LDB: Average compute 0.011195 is 3.4% of average load 0.328067 LDB: TIME 97155.9 LOAD: AVG 0.328067 MAX 0.355738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97155.9 LOAD: AVG 0.328067 MAX 0.355738 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97155.9 LOAD: AVG 0.328067 MAX 0.345702 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97155.9 LDB: =============== DONE WITH MIGRATION ================ 97155.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49166000 261.067 -11.6927 -273.435 -11.6927 424.047 -228.558 -273.435 -228.558 -21.1038 GPRESSURE: 49166000 122.413 -56.345 -129.275 245.091 421.411 -196.969 -172.349 -101.955 142.048 PRESSAVG: 49166000 6.60181 37.801 22.5739 37.801 -7.42017 82.8386 22.5739 82.8386 -42.0972 GPRESSAVG: 49166000 5.17277 37.3567 22.6932 38.0591 -7.28215 82.8199 23.7075 83.5571 -41.4988 TIMING: 49166000 CPU: 97155.9, 0.00920522/step Wall: 97155.9, 0.00920522/step, 2.13254 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49166000 1894.7786 10457.2348 6900.7505 88.2721 -81427.6780 659.4883 0.0000 0.0000 24577.9944 -36849.1593 312.3404 -61427.1537 -36674.0235 311.1793 221.3366 228.6243 351024.5976 -14.3052 -14.5361 PRESSURE: 49166500 -190.48 199.327 -17.109 199.327 187.835 207.275 -17.109 207.275 40.356 GPRESSURE: 49166500 16.4954 271.327 -138.17 99.2883 133.189 392.754 85.3522 285.548 -94.4895 PRESSAVG: 49166500 -19.2224 -1.13903 -12.8809 -1.13903 11.5642 46.2855 -12.8809 46.2855 -2.17401 GPRESSAVG: 49166500 -18.3241 -0.228825 -14.0415 -3.30944 10.9734 46.4269 -12.6375 46.1915 -0.472118 TIMING: 49166500 CPU: 97160.5, 0.00920286/step Wall: 97160.5, 0.00920286/step, 2.13072 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49166500 1886.2543 10506.4511 6835.8764 88.0683 -81382.0228 534.5394 0.0000 0.0000 24554.0060 -36976.8272 312.0355 -61530.8332 -36797.6056 311.4939 12.5703 18.3982 350919.0490 -3.2774 -2.6076 PRESSURE: 49167000 321.064 -359.19 66.4904 -359.19 7.09029 -4.56573 66.4904 -4.56573 103.558 GPRESSURE: 49167000 340.596 -400.668 -81.0832 -139.091 76.5997 -23.7762 -164.901 32.8438 72.8949 PRESSAVG: 49167000 54.0635 -32.7107 1.20191 -32.7107 -38.12 58.1362 1.20191 58.1362 -8.98358 GPRESSAVG: 49167000 52.4954 -34.0047 1.67321 -32.8442 -38.1429 58.9614 0.0843947 57.5133 -8.80165 TIMING: 49167000 CPU: 97165.1, 0.0092194/step Wall: 97165.1, 0.0092194/step, 2.13327 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49167000 1923.3177 10332.5390 6933.2406 94.9292 -81568.9444 630.4554 0.0000 0.0000 24426.1854 -37228.2771 310.4111 -61654.4625 -37048.6650 309.9160 143.9041 163.3634 349678.5744 2.3200 1.8503 LDB: ============= START OF LOAD BALANCING ============== 97170.3 LDB: ============== END OF LOAD BALANCING =============== 97170.3 LDB: =============== DONE WITH MIGRATION ================ 97170.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97170.7 LDB: Largest compute 3083 load 0.042963 is 13.0% of average load 0.329416 LDB: Average compute 0.011238 is 3.4% of average load 0.329416 LDB: TIME 97170.7 LOAD: AVG 0.329416 MAX 0.363664 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97170.7 LOAD: AVG 0.329416 MAX 0.363664 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97170.7 LOAD: AVG 0.329416 MAX 0.346676 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97170.7 LDB: =============== DONE WITH MIGRATION ================ 97170.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49167500 359.976 -271.722 -76.7376 -271.722 -690.009 -13.1615 -76.7376 -13.1615 95.9367 GPRESSURE: 49167500 349.962 -335.592 146.446 -248.59 -528.536 -115.792 112.718 101.939 83.6714 PRESSAVG: 49167500 23.8897 -33.3241 26.9482 -33.3241 51.5684 -26.4698 26.9482 -26.4698 23.5853 GPRESSAVG: 49167500 22.8385 -33.4482 27.0989 -33.3271 51.5694 -26.8921 26.8537 -26.2409 23.3731 TIMING: 49167500 CPU: 97169.7, 0.00925918/step Wall: 97169.7, 0.00925918/step, 2.14119 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49167500 1888.6392 10476.6784 6908.4732 93.7209 -81422.2743 582.4843 0.0000 0.0000 24360.6974 -37111.5809 309.5789 -61472.2783 -36932.4346 309.6237 -78.0322 -31.6342 349832.4778 33.0145 32.5937 PRESSURE: 49168000 187.337 152.828 194.055 152.828 -130.935 0.667176 194.055 0.667177 -385.836 GPRESSURE: 49168000 87.737 350.734 252.504 5.97188 -42.0414 47.3271 -54.453 -189.002 -278.958 PRESSAVG: 49168000 2.2362 65.8377 12.0371 65.8377 -11.3622 45.8747 12.0371 45.8747 -3.01619 GPRESSAVG: 49168000 2.67193 65.6109 12.3546 66.0834 -13.2151 44.8696 12.9698 45.0148 -3.53866 TIMING: 49168000 CPU: 97174.3, 0.00925726/step Wall: 97174.3, 0.00925726/step, 2.13946 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49168000 1866.4805 10457.7907 6880.6384 91.2676 -81537.3692 641.6260 0.0000 0.0000 24395.7547 -37203.8114 310.0244 -61599.5661 -37030.4287 310.1179 -109.8114 -77.7540 350316.5572 -4.0474 -4.6940 PRESSURE: 49168500 65.9716 -48.9813 156.166 -48.9813 110.251 -95.3112 156.166 -95.3112 239.696 GPRESSURE: 49168500 29.1375 -68.3677 58.8858 -6.82443 282.574 -56.0693 20.9777 -48.9962 186.879 PRESSAVG: 49168500 41.7167 15.0741 7.9909 15.0741 -47.4182 24.7483 7.9909 24.7483 -13.5332 GPRESSAVG: 49168500 43.0805 15.8049 9.50032 14.3189 -47.1523 23.6934 6.04667 23.1915 -13.6998 TIMING: 49168500 CPU: 97179, 0.00925262/step Wall: 97179, 0.00925262/step, 2.1371 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49168500 1894.2787 10376.2312 6824.7653 86.7996 -81575.7599 762.4436 0.0000 0.0000 24440.7959 -37190.4455 310.5968 -61631.2414 -37014.6808 309.2268 138.6395 166.1971 350173.1887 -6.4116 -5.9238 LDB: ============= START OF LOAD BALANCING ============== 97185.1 LDB: ============== END OF LOAD BALANCING =============== 97185.1 LDB: =============== DONE WITH MIGRATION ================ 97185.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97185.5 LDB: Largest compute 3083 load 0.045037 is 13.6% of average load 0.330033 LDB: Average compute 0.011289 is 3.4% of average load 0.330033 LDB: TIME 97185.5 LOAD: AVG 0.330033 MAX 0.355259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97185.5 LOAD: AVG 0.330033 MAX 0.355259 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97185.5 LOAD: AVG 0.330033 MAX 0.346841 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97185.5 LDB: =============== DONE WITH MIGRATION ================ 97185.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49169000 -133.718 -87.8559 82.934 -87.8559 997.211 153.101 82.934 153.101 693.306 GPRESSURE: 49169000 18.4634 -99.9863 -32.4344 66.3796 1008.5 200.387 40.6306 43.2937 563.235 PRESSAVG: 49169000 1.27387 7.43891 6.08752 7.43891 38.0851 0.383961 6.08752 0.383961 15.7878 GPRESSAVG: 49169000 0.637397 9.04309 7.79103 8.53983 36.8379 0.823514 6.23133 1.93769 16.5488 TIMING: 49169000 CPU: 97183.6, 0.00926703/step Wall: 97183.6, 0.00926703/step, 2.13914 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49169000 1845.3283 10452.1533 6874.7989 103.7124 -81293.3932 482.8790 0.0000 0.0000 24259.2564 -37275.2649 308.2898 -61534.5213 -37092.7006 309.5204 518.9329 530.0671 349378.1638 18.3823 18.0080 PRESSURE: 49169500 170.785 62.7201 46.6288 62.7201 -234.68 374.2 46.6288 374.2 -583.189 GPRESSURE: 49169500 107.304 -131.051 73.2917 10.69 -200.051 366.325 127.313 204.075 -491.424 PRESSAVG: 49169500 84.5843 -26.358 -35.0121 -26.358 -62.3956 24.6461 -35.0121 24.6461 8.51119 GPRESSAVG: 49169500 84.9037 -29.5251 -34.781 -26.5278 -62.9352 24.3842 -34.6142 22.9284 8.11982 TIMING: 49169500 CPU: 97188.2, 0.00921138/step Wall: 97188.2, 0.00921138/step, 2.12501 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49169500 1896.0820 10498.0047 6836.8902 91.6562 -81556.0295 677.7050 0.0000 0.0000 24198.5722 -37357.1191 307.5186 -61555.6913 -37178.5760 309.8974 -215.6949 -194.7235 350122.7343 10.2333 10.0295 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 656.601 194.735 -648.813 194.735 -11.2817 -10.3152 -648.813 -10.3152 -14.7028 GPRESSURE: 49170000 646.889 173.455 -706.532 14.9246 118.634 -79.7544 -676.558 -156.777 -33.709 PRESSAVG: 49170000 8.71727 -5.1363 37.1994 -5.1363 -29.3339 65.0913 37.1994 65.0913 49.4241 GPRESSAVG: 49170000 7.40508 -4.50617 38.6998 -2.99597 -28.0764 65.636 34.1838 64.1062 49.3352 TIMING: 49170000 CPU: 97192.8, 0.00926496/step Wall: 97192.8, 0.00926496/step, 2.13609 hours remaining, 3950.980469 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: 49170000 1894.0227 10316.4759 6854.8605 80.0635 -81548.7887 577.4286 0.0000 0.0000 24426.2077 -37399.7298 310.4114 -61825.9375 -37215.6193 309.2328 210.2055 243.9380 349744.3991 9.6025 9.5546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49170000 PRESSURE: 49170500 133.273 71.802 -19.8715 71.802 367.484 -428.923 -19.8715 -428.923 605.495 GPRESSURE: 49170500 234.142 66.6873 -33.6387 -77.3402 292.329 -175.503 -178.608 -486.221 572.497 PRESSAVG: 49170500 -31.6852 10.1433 -1.66214 10.1433 30.0909 -33.0186 -1.66214 -33.0186 -0.370436 GPRESSAVG: 49170500 -29.6544 10.4923 -1.88722 6.50831 30.1115 -32.8615 -1.32206 -34.6209 -1.37192 TIMING: 49170500 CPU: 97197.4, 0.00923344/step Wall: 97197.4, 0.00923344/step, 2.12754 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49170500 1867.6705 10365.4544 6850.7165 86.2509 -81735.3330 923.2268 0.0000 0.0000 24386.2880 -37255.7259 309.9041 -61642.0139 -37075.5411 309.4818 368.7508 366.3226 349858.1601 -0.6549 -0.3049 LDB: ============= START OF LOAD BALANCING ============== 97199.9 LDB: ============== END OF LOAD BALANCING =============== 97199.9 LDB: =============== DONE WITH MIGRATION ================ 97199.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97200.3 LDB: Largest compute 454 load 0.045434 is 13.8% of average load 0.328799 LDB: Average compute 0.011241 is 3.4% of average load 0.328799 LDB: TIME 97200.3 LOAD: AVG 0.328799 MAX 0.353663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97200.3 LOAD: AVG 0.328799 MAX 0.353663 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97200.3 LOAD: AVG 0.328799 MAX 0.34646 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97200.3 LDB: =============== DONE WITH MIGRATION ================ 97200.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49171000 10.5473 453.815 -37.284 453.815 145.493 -58.4014 -37.284 -58.4014 -540.368 GPRESSURE: 49171000 5.28794 224.92 -63.5534 377.091 96.0854 -206.37 10.7579 149.376 -428.35 PRESSAVG: 49171000 -50.1658 22.1389 20.0008 22.1389 27.9087 -32.1578 20.0008 -32.1578 14.0464 GPRESSAVG: 49171000 -50.637 21.9302 19.2615 22.54 28.2234 -32.7236 18.8493 -29.8565 12.3594 TIMING: 49171000 CPU: 97202.1, 0.00931658/step Wall: 97202.1, 0.00931658/step, 2.1454 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49171000 1934.7129 10574.2763 6886.1142 85.1304 -81548.3789 623.8934 0.0000 0.0000 24288.7765 -37155.4753 308.6649 -61444.2517 -36982.1269 309.2441 -128.1092 -108.9923 350190.1628 -2.7369 -3.3514 PRESSURE: 49171500 -397.257 -6.59157 -249.001 -6.59157 -126.144 218.996 -249.001 218.996 -679.416 GPRESSURE: 49171500 -292.022 -20.7983 -87.7996 -21.1591 -137.346 347.247 -210.013 53.0587 -712.365 PRESSAVG: 49171500 40.2486 41.2594 -10.0079 41.2594 -61.3395 -2.88719 -10.0079 -2.88719 -3.82173 GPRESSAVG: 49171500 39.616 38.7271 -8.93511 42.7821 -62.681 -3.11918 -11.3819 -3.8334 -4.65314 TIMING: 49171500 CPU: 97206.7, 0.0092524/step Wall: 97206.7, 0.0092524/step, 2.12934 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49171500 1890.0582 10352.3704 6884.3942 93.4024 -81220.2881 579.6724 0.0000 0.0000 24470.2833 -36950.1072 310.9715 -61420.3906 -36766.8410 311.3143 -400.9388 -380.5778 350078.5179 -8.3042 -9.2394 PRESSURE: 49172000 317.42 21.2795 -84.788 21.2795 194.777 84.0613 -84.788 84.0613 415.697 GPRESSURE: 49172000 179.487 -163.155 -165.758 -261.091 303.748 50.5504 -211.484 252.127 477.276 PRESSAVG: 49172000 36.703 27.3399 -11.5031 27.3399 -48.1204 -11.844 -11.5031 -11.844 -6.33306 GPRESSAVG: 49172000 36.7295 28.0676 -11.5947 27.4297 -48.2048 -12.2674 -10.8571 -10.8967 -5.92793 TIMING: 49172000 CPU: 97211.4, 0.00925922/step Wall: 97211.4, 0.00925922/step, 2.12962 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49172000 1873.7166 10257.3289 6888.8550 88.7953 -81353.8690 720.2290 0.0000 0.0000 24644.2941 -36880.6502 313.1829 -61524.9443 -36692.7588 310.5019 309.2980 320.1704 349251.6246 -5.9168 -5.8011 LDB: ============= START OF LOAD BALANCING ============== 97214.7 LDB: ============== END OF LOAD BALANCING =============== 97214.7 LDB: =============== DONE WITH MIGRATION ================ 97214.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97215.1 LDB: Largest compute 3084 load 0.041767 is 12.7% of average load 0.329894 LDB: Average compute 0.011258 is 3.4% of average load 0.329894 LDB: TIME 97215.1 LOAD: AVG 0.329894 MAX 0.353866 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97215.1 LOAD: AVG 0.329894 MAX 0.353866 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97215.1 LOAD: AVG 0.329894 MAX 0.347676 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97215.1 LDB: =============== DONE WITH MIGRATION ================ 97215.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49172500 108.413 -283.922 49.7744 -283.922 -424.99 -111.19 49.7744 -111.19 -251.786 GPRESSURE: 49172500 113.858 -97.0696 97.8278 -298.147 -294.382 86.3364 -49.4509 30.7122 -319.013 PRESSAVG: 49172500 0.36247 -3.95583 -32.1659 -3.95583 61.8922 3.92376 -32.1659 3.92376 30.1266 GPRESSAVG: 49172500 0.469223 -2.17549 -32.9275 -4.83585 62.0866 4.08316 -31.4093 3.76943 29.426 TIMING: 49172500 CPU: 97216, 0.00923359/step Wall: 97216, 0.00923359/step, 2.12244 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49172500 1961.2801 10368.3745 6898.8140 95.5845 -81278.5801 604.8477 0.0000 0.0000 24316.6034 -37033.0759 309.0186 -61349.6793 -36864.5957 310.9466 -189.4542 -166.5124 350245.4029 30.7937 30.6606 PRESSURE: 49173000 94.2195 121.24 -105.563 121.24 -41.0921 -81.4949 -105.563 -81.4949 655.465 GPRESSURE: 49173000 91.7639 120.561 -116.904 194.247 22.1163 -133.637 -152.665 -88.5792 556.354 PRESSAVG: 49173000 28.9317 43.2181 -78.77 43.2181 -6.7504 27.0577 -78.77 27.0577 -4.66006 GPRESSAVG: 49173000 29.9978 42.9834 -78.1698 42.4303 -8.14076 26.9993 -78.0834 27.8355 -5.75446 TIMING: 49173000 CPU: 97220.6, 0.00918386/step Wall: 97220.6, 0.00918386/step, 2.10974 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49173000 1886.9306 10364.4888 6920.6156 92.6717 -81527.0125 594.9275 0.0000 0.0000 24452.0120 -37215.3663 310.7394 -61667.3783 -37047.2759 309.8880 236.1975 223.4113 349745.3032 5.8404 5.3675 PRESSURE: 49173500 145.629 211.526 88.8367 211.526 88.6113 28.0828 88.8367 28.0828 542.799 GPRESSURE: 49173500 304.029 139.942 25.4508 361.493 161.241 -6.6479 315.966 -3.93166 285.775 PRESSAVG: 49173500 -7.14052 36.7529 23.8506 36.7529 -24.841 -24.6865 23.8506 -24.6865 -7.70578 GPRESSAVG: 49173500 -6.13977 34.9822 22.9106 38.8725 -24.6236 -25.0608 24.369 -25.884 -8.74788 TIMING: 49173500 CPU: 97225.2, 0.00920022/step Wall: 97225.2, 0.00920022/step, 2.11222 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49173500 1857.2804 10436.2200 6871.2612 96.0657 -81387.0682 521.5337 0.0000 0.0000 24355.9385 -37248.7687 309.5184 -61604.7072 -37073.5848 308.7226 259.0129 250.3483 349309.2067 -13.2291 -13.1704 LDB: ============= START OF LOAD BALANCING ============== 97229.5 LDB: ============== END OF LOAD BALANCING =============== 97229.5 LDB: =============== DONE WITH MIGRATION ================ 97229.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97229.9 LDB: Largest compute 454 load 0.045572 is 13.9% of average load 0.329026 LDB: Average compute 0.011261 is 3.4% of average load 0.329026 LDB: TIME 97229.9 LOAD: AVG 0.329026 MAX 0.358017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97229.9 LOAD: AVG 0.329026 MAX 0.358017 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97229.9 LOAD: AVG 0.329026 MAX 0.346888 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97229.9 LDB: =============== DONE WITH MIGRATION ================ 97229.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49174000 -185.776 105.777 -216.773 105.777 -850.155 -210.25 -216.773 -210.25 -234.309 GPRESSURE: 49174000 -296.85 141.627 -261.345 -4.55759 -647.388 -189.179 -255.05 -244.943 -280.066 PRESSAVG: 49174000 -1.79751 47.1675 -23.5897 47.1675 1.26727 2.4927 -23.5897 2.4927 -0.140346 GPRESSAVG: 49174000 -1.09706 47.3941 -22.1255 46.6125 2.52267 3.25379 -21.4323 2.43535 0.171805 TIMING: 49174000 CPU: 97229.8, 0.00926632/step Wall: 97229.8, 0.00926632/step, 2.12611 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49174000 1963.1626 10558.4313 6850.1790 99.2515 -81132.9186 429.0006 0.0000 0.0000 24480.9952 -36751.8986 311.1077 -61232.8937 -36573.4452 311.1296 -423.4133 -408.1012 349614.6972 -0.2235 0.5325 PRESSURE: 49174500 -90.1554 -124.541 -355.808 -124.541 -139.142 -409.579 -355.808 -409.579 -409.164 GPRESSURE: 49174500 -131.799 -397.612 -297.798 -148.069 -41.5576 -381.894 -527.893 -348.915 -403.979 PRESSAVG: 49174500 -20.5953 69.9892 -71.1887 69.9892 27.1978 -40.2207 -71.1887 -40.2207 16.0166 GPRESSAVG: 49174500 -18.7974 71.4415 -69.8929 70.3021 27.032 -40.1292 -72.3427 -40.6293 16.1524 TIMING: 49174500 CPU: 97234.5, 0.00930915/step Wall: 97234.5, 0.00930915/step, 2.13464 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49174500 1985.0756 10462.0442 6908.2487 88.1021 -81368.0708 415.2899 0.0000 0.0000 24490.8441 -37018.4663 311.2328 -61509.3104 -36846.5120 311.6918 -212.8204 -192.4452 349488.0013 7.5397 8.1290 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 -453.819 -331.37 87.6792 -331.37 414.899 -47.5964 87.6792 -47.5964 -201.28 GPRESSURE: 49175000 -320.608 -323.368 23.7476 -262.309 365.1 88.0695 53.7425 -218.067 -213.964 PRESSAVG: 49175000 -63.5357 28.1103 -83.5315 28.1103 43.1285 10.0049 -83.5315 10.0049 28.6781 GPRESSAVG: 49175000 -62.9395 30.4778 -85.391 28.2235 40.9982 9.38082 -84.7283 10.8431 29.596 TIMING: 49175000 CPU: 97239.1, 0.00936084/step Wall: 97239.1, 0.00936084/step, 2.14519 hours remaining, 3950.980469 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: 49175000 1916.1292 10405.9831 6850.5985 95.7530 -81614.1880 672.4190 0.0000 0.0000 24500.2508 -37173.0544 311.3524 -61673.3052 -36995.7344 310.0252 -80.0666 -56.4906 350596.2215 2.7569 2.5515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49175000 LDB: ============= START OF LOAD BALANCING ============== 97244.4 LDB: ============== END OF LOAD BALANCING =============== 97244.4 LDB: =============== DONE WITH MIGRATION ================ 97244.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97244.8 LDB: Largest compute 3084 load 0.048831 is 14.9% of average load 0.327844 LDB: Average compute 0.011228 is 3.4% of average load 0.327844 LDB: TIME 97244.8 LOAD: AVG 0.327844 MAX 0.351453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97244.8 LOAD: AVG 0.327844 MAX 0.351453 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97244.8 LOAD: AVG 0.327844 MAX 0.345598 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97244.8 LDB: =============== DONE WITH MIGRATION ================ 97244.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49175500 -513.993 -668.532 93.3977 -668.532 -693.459 85.5518 93.3977 85.5518 -414.025 GPRESSURE: 49175500 -535.881 -589.401 217.332 -702.904 -650.902 40.4146 -143.224 82.6598 -388.416 PRESSAVG: 49175500 -28.482 12.6798 -39.9277 12.6798 3.3531 -8.45826 -39.9277 -8.45826 1.80333 GPRESSAVG: 49175500 -28.9703 14.976 -38.5622 13.0341 3.0071 -7.1435 -38.8324 -7.96608 1.62084 TIMING: 49175500 CPU: 97243.8, 0.00928432/step Wall: 97243.8, 0.00928432/step, 2.12637 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49175500 1927.7788 10364.1144 6899.1116 95.8557 -81062.7321 369.7111 0.0000 0.0000 24332.4430 -37073.7175 309.2199 -61406.1604 -36896.7303 309.7279 -540.4926 -525.0665 351509.8049 -7.7752 -8.1141 PRESSURE: 49176000 -185.711 -140.448 94.6974 -140.448 -297.74 -204.801 94.6974 -204.801 -104.395 GPRESSURE: 49176000 -243.518 -62.7255 15.9471 12.9324 -78.7099 -241.346 107.222 -230.461 -196.289 PRESSAVG: 49176000 10.9031 -39.0041 -17.3536 -39.0041 -8.73432 51.1152 -17.3536 51.1152 11.5264 GPRESSAVG: 49176000 11.5035 -39.2388 -18.5037 -36.7095 -6.65759 50.3756 -19.5452 49.8461 10.5842 TIMING: 49176000 CPU: 97248.4, 0.00924956/step Wall: 97248.4, 0.00924956/step, 2.11712 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49176000 1955.5517 10465.4511 6896.5692 97.1770 -81641.7652 714.1861 0.0000 0.0000 24528.7877 -36984.0424 311.7150 -61512.8302 -36811.8465 309.9833 -195.9488 -172.8389 350391.0945 4.5651 5.1434 PRESSURE: 49176500 107.748 336.258 213.427 336.258 -178.039 -83.0154 213.427 -83.0154 -329.992 GPRESSURE: 49176500 53.7862 190.666 183.85 93.9198 -156.045 -190.962 -16.1813 -29.8989 -210.615 PRESSAVG: 49176500 31.8794 -6.92592 -10.158 -6.92592 6.83402 4.39463 -10.158 4.39463 8.86083 GPRESSAVG: 49176500 32.1465 -6.56822 -10.1374 -7.48211 7.58139 0.398092 -9.99927 6.33128 8.12633 TIMING: 49176500 CPU: 97253, 0.00927244/step Wall: 97253, 0.00927243/step, 2.12107 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49176500 1966.2461 10404.1174 6889.2021 86.0764 -81427.9131 635.8598 0.0000 0.0000 24550.0389 -36896.3722 311.9851 -61446.4112 -36711.5460 310.7753 -133.4279 -104.2913 347549.5801 15.8581 15.9514 LDB: ============= START OF LOAD BALANCING ============== 97259.2 LDB: ============== END OF LOAD BALANCING =============== 97259.2 LDB: =============== DONE WITH MIGRATION ================ 97259.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97259.6 LDB: Largest compute 3084 load 0.043084 is 13.1% of average load 0.328434 LDB: Average compute 0.011235 is 3.4% of average load 0.328434 LDB: TIME 97259.6 LOAD: AVG 0.328434 MAX 0.34829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97259.6 LOAD: AVG 0.328434 MAX 0.34829 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97259.6 LOAD: AVG 0.328434 MAX 0.346137 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97259.6 LDB: =============== DONE WITH MIGRATION ================ 97259.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49177000 324.688 -9.22024 -204.911 -9.22024 -280.727 -125.727 -204.911 -125.727 375.484 GPRESSURE: 49177000 216.59 -58.2632 -77.2389 195.333 -210.894 -8.00045 -76.9307 -43.0259 418.75 PRESSAVG: 49177000 7.94026 4.95509 5.56653 4.95509 2.02506 -18.0005 5.56653 -18.0005 6.41533 GPRESSAVG: 49177000 9.64717 4.43056 5.29382 4.91735 1.73072 -17.224 5.10667 -17.9384 8.55309 TIMING: 49177000 CPU: 97257.7, 0.00932616/step Wall: 97257.7, 0.00932616/step, 2.13206 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49177000 1881.5225 10546.5468 6891.5593 87.7267 -81380.8106 550.1876 0.0000 0.0000 24472.0671 -36951.2006 310.9942 -61423.2678 -36768.6995 310.7037 139.8150 141.4818 349405.9929 5.4602 6.6437 PRESSURE: 49177500 -742.565 352.409 201.515 352.409 -393.131 49.5844 201.515 49.5844 -451.427 GPRESSURE: 49177500 -585.693 104.143 218.229 183.282 -476.611 23.8402 6.41177 79.9557 -459.963 PRESSAVG: 49177500 29.9227 21.1803 9.9124 21.1803 -37.4685 72.8226 9.9124 72.8226 21.2906 GPRESSAVG: 49177500 29.4985 20.7883 9.23455 22.2251 -37.5548 71.4665 9.27573 75.4445 22.7677 TIMING: 49177500 CPU: 97262.3, 0.00927283/step Wall: 97262.3, 0.00927283/step, 2.11858 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49177500 1928.6043 10567.0686 6882.1399 86.2830 -80973.9741 447.8885 0.0000 0.0000 24329.0120 -36732.9778 309.1763 -61061.9899 -36558.6543 311.0380 -529.0409 -507.4224 352625.9702 4.5816 4.9038 PRESSURE: 49178000 144.381 358.354 -191.866 358.354 -332.181 191.352 -191.866 191.352 -125.445 GPRESSURE: 49178000 3.6441 537.416 -49.3063 323.891 -166.121 56.7681 -100.096 346.641 -94.1898 PRESSAVG: 49178000 -11.3735 35.6175 32.6066 35.6175 -8.16808 -7.87942 32.6066 -7.87942 -1.48625 GPRESSAVG: 49178000 -12.2451 37.1712 33.3016 35.5616 -6.96001 -7.06662 33.9232 -9.21446 -0.431857 TIMING: 49178000 CPU: 97267, 0.00927237/step Wall: 97267, 0.00927237/step, 2.11719 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49178000 1875.7668 10447.8255 6829.9529 89.0462 -81322.7038 511.2094 0.0000 0.0000 24493.4594 -37075.4436 311.2661 -61568.9030 -36902.1932 311.3042 -104.4149 -85.5557 350871.6509 -7.0093 -6.5457 PRESSURE: 49178500 128.606 -68.9963 19.2624 -68.9963 -325.17 347.967 19.2624 347.967 -76.7871 GPRESSURE: 49178500 108.579 -66.5596 -77.1597 -142.426 -262.606 346.235 -197.372 421.098 -76.7209 PRESSAVG: 49178500 37.3117 10.8346 -5.81009 10.8346 20.9321 50.3566 -5.81009 50.3566 7.3915 GPRESSAVG: 49178500 35.5279 7.69934 -7.48023 12.3858 20.399 49.7591 -4.0654 50.3477 6.99875 TIMING: 49178500 CPU: 97271.6, 0.00928219/step Wall: 97271.6, 0.00928219/step, 2.11814 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49178500 1914.7690 10468.4249 6895.4215 78.9103 -81265.9272 450.1690 0.0000 0.0000 24279.0596 -37179.1729 308.5414 -61458.2325 -37002.5320 310.4737 -91.1170 -76.9162 349841.8771 21.8784 20.9752 LDB: ============= START OF LOAD BALANCING ============== 97274.1 LDB: ============== END OF LOAD BALANCING =============== 97274.1 LDB: =============== DONE WITH MIGRATION ================ 97274.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97274.5 LDB: Largest compute 3083 load 0.045653 is 13.9% of average load 0.329078 LDB: Average compute 0.011262 is 3.4% of average load 0.329078 LDB: TIME 97274.5 LOAD: AVG 0.329078 MAX 0.352304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97274.5 LOAD: AVG 0.329078 MAX 0.352304 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97274.5 LOAD: AVG 0.329078 MAX 0.346489 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97274.5 LDB: =============== DONE WITH MIGRATION ================ 97274.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49179000 134.59 -103.023 84.9574 -103.023 -390.443 -342.213 84.9574 -342.213 164.025 GPRESSURE: 49179000 170.208 -209.867 -60.3745 -88.1048 -255.685 -413.451 109.162 -261.005 42.6269 PRESSAVG: 49179000 19.4538 31.6438 -32.4773 31.6438 -18.3051 79.3202 -32.4773 79.3202 0.236606 GPRESSAVG: 49179000 20.8892 34.376 -33.5423 30.7169 -18.5037 80.4849 -34.2863 79.8276 -0.493031 TIMING: 49179000 CPU: 97276.3, 0.00933177/step Wall: 97276.3, 0.00933177/step, 2.12816 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49179000 1909.3445 10443.6477 6876.8918 91.4949 -81538.4975 574.4069 0.0000 0.0000 24563.2868 -37079.4248 312.1534 -61642.7116 -36893.4519 310.3160 -30.6094 -14.2836 348986.0889 0.4618 0.6308 PRESSURE: 49179500 -236.714 -191.402 2.24815 -191.402 -426.55 264.501 2.24815 264.501 -192.004 GPRESSURE: 49179500 -255.876 -412.916 -52.0423 88.6023 -385.574 320.769 100.596 191.128 -145.752 PRESSAVG: 49179500 26.5102 5.54485 -62.5028 5.54485 -21.6938 18.7167 -62.5028 18.7167 -38.8777 GPRESSAVG: 49179500 28.3244 3.17661 -64.3748 7.80539 -22.3472 17.6522 -61.9566 18.5286 -38.845 TIMING: 49179500 CPU: 97280.9, 0.00928954/step Wall: 97280.9, 0.00928954/step, 2.11724 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49179500 1891.2537 10480.8196 6835.3700 84.8477 -81473.1981 381.6179 0.0000 0.0000 24360.7882 -37438.5011 309.5801 -61799.2893 -37254.1397 309.7087 -285.0894 -262.4006 350030.8236 -11.3538 -10.9559 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 238.286 -321.971 -45.0233 -321.971 -351.232 268.242 -45.0233 268.242 -25.8999 GPRESSURE: 49180000 220.113 -272.356 -46.5077 -368.916 -406.315 310.521 141.31 188.465 49.9538 PRESSAVG: 49180000 141.941 63.6178 16.3246 63.6178 -87.8542 54.6099 16.3246 54.6099 3.41064 GPRESSAVG: 49180000 140.172 64.2272 14.5283 64.5728 -88.1413 54.8384 16.9926 54.3201 2.7624 TIMING: 49180000 CPU: 97285.6, 0.00932993/step Wall: 97285.6, 0.00932992/step, 2.12515 hours remaining, 3950.980469 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: 49180000 1870.2355 10313.3697 6930.7083 90.1425 -81670.8789 808.0590 0.0000 0.0000 24350.4202 -37307.9437 309.4483 -61658.3639 -37122.1966 309.1982 -46.2818 -45.4161 349884.0738 19.1657 18.2644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49180000 LDB: ============= START OF LOAD BALANCING ============== 97289 LDB: ============== END OF LOAD BALANCING =============== 97289 LDB: =============== DONE WITH MIGRATION ================ 97289 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97289.4 LDB: Largest compute 3084 load 0.045505 is 13.9% of average load 0.328219 LDB: Average compute 0.011229 is 3.4% of average load 0.328219 LDB: TIME 97289.4 LOAD: AVG 0.328219 MAX 0.35529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97289.4 LOAD: AVG 0.328219 MAX 0.35529 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97289.4 LOAD: AVG 0.328219 MAX 0.345695 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97289.4 LDB: =============== DONE WITH MIGRATION ================ 97289.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49180500 42.2903 219.219 -300.147 219.219 -81.4634 367.419 -300.147 367.419 -605.973 GPRESSURE: 49180500 -63.4699 291.621 -308.609 170.665 43.5777 320.561 -178.267 264.508 -604.561 PRESSAVG: 49180500 42.7232 45.6847 8.42872 45.6847 -59.4599 38.7621 8.42872 38.7621 13.3134 GPRESSAVG: 49180500 42.932 42.5923 10.1946 46.201 -61.7712 37.7839 10.0244 40.1565 14.1643 TIMING: 49180500 CPU: 97290.2, 0.00928861/step Wall: 97290.2, 0.00928861/step, 2.11445 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49180500 1877.1122 10546.9793 6923.8429 80.1573 -81346.5432 394.1371 0.0000 0.0000 24559.3899 -36964.9244 312.1039 -61524.3142 -36790.1964 310.1962 -215.0488 -208.1511 349881.6765 -1.1411 -1.5583 PRESSURE: 49181000 -399.91 103.867 -132.461 103.867 -44.0891 -110.202 -132.461 -110.202 293.429 GPRESSURE: 49181000 -261.011 66.4027 -103.495 227.894 -24.6155 -182.992 22.6641 -10.6034 178.223 PRESSAVG: 49181000 -18.0136 0.12669 -57.4209 0.12669 -48.999 49.7664 -57.4209 49.7664 -23.6919 GPRESSAVG: 49181000 -16.0357 0.034939 -56.9185 0.270203 -50.3632 49.9022 -55.957 48.772 -23.7995 TIMING: 49181000 CPU: 97294.9, 0.00925165/step Wall: 97294.9, 0.00925165/step, 2.10475 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49181000 1911.1231 10439.1251 6890.7558 78.1039 -81504.2991 599.2069 0.0000 0.0000 24540.5671 -37045.4173 311.8647 -61585.9844 -36862.4925 310.1467 -50.1901 -35.8012 349818.9620 -30.2348 -30.0661 PRESSURE: 49181500 -138.892 78.7557 26.1704 78.7557 306.345 125.579 26.1704 125.579 -152.758 GPRESSURE: 49181500 -53.2041 159.055 -18.5079 104.237 309.594 171.661 2.61315 64.0631 -129.965 PRESSAVG: 49181500 -17.1163 0.247126 7.86669 0.247126 7.21549 -8.32797 7.86669 -8.32797 11.3425 GPRESSAVG: 49181500 -17.1092 0.315453 5.38938 2.47237 8.25233 -7.32821 8.60637 -8.2767 11.9477 TIMING: 49181500 CPU: 97299.5, 0.00924124/step Wall: 97299.5, 0.00924124/step, 2.1011 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49181500 1847.3190 10494.4592 6899.4654 99.4274 -81440.4710 611.5257 0.0000 0.0000 24361.8735 -37126.4009 309.5939 -61488.2743 -36948.0886 310.0150 4.8983 42.1417 349410.4120 0.4806 1.0303 LDB: ============= START OF LOAD BALANCING ============== 97303.8 LDB: ============== END OF LOAD BALANCING =============== 97303.8 LDB: =============== DONE WITH MIGRATION ================ 97303.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97304.2 LDB: Largest compute 3083 load 0.042992 is 13.1% of average load 0.329372 LDB: Average compute 0.011254 is 3.4% of average load 0.329372 LDB: TIME 97304.2 LOAD: AVG 0.329372 MAX 0.353437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97304.2 LOAD: AVG 0.329372 MAX 0.353437 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97304.2 LOAD: AVG 0.329372 MAX 0.347062 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97304.2 LDB: =============== DONE WITH MIGRATION ================ 97304.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49182000 70.4705 -362.078 42.2921 -362.078 -218.581 -56.5745 42.2921 -56.5745 101.68 GPRESSURE: 49182000 49.4467 -278.101 154.277 -262.055 -80.1958 -21.4862 68.1552 -50.7786 56.0708 PRESSAVG: 49182000 64.2178 38.6233 -13.5872 38.6233 -56.0114 81.0792 -13.5872 81.0792 -11.8161 GPRESSAVG: 49182000 67.2894 38.3963 -13.5516 39.0152 -56.8157 81.193 -15.6404 82.4239 -12.6472 TIMING: 49182000 CPU: 97304.1, 0.00926608/step Wall: 97304.1, 0.00926608/step, 2.10546 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49182000 1930.1664 10540.9717 6881.2353 86.9516 -81290.4239 545.6375 0.0000 0.0000 24581.6478 -36723.8136 312.3868 -61305.4614 -36545.3469 310.8875 -15.4767 8.4406 349693.6654 -1.2032 -0.7245 PRESSURE: 49182500 515.41 -84.3224 -123.256 -84.3224 129.762 71.9721 -123.256 71.9721 456.598 GPRESSURE: 49182500 553.457 -49.0736 -123.625 -53.5238 207.648 73.6603 -184.101 107.543 387.197 PRESSAVG: 49182500 -10.5965 -3.7259 10.7849 -3.7259 -11.7537 -51.7362 10.7849 -51.7362 -16.173 GPRESSAVG: 49182500 -10.4507 -2.73673 10.0658 -3.41952 -11.9667 -50.4597 11.0161 -52.964 -15.4137 TIMING: 49182500 CPU: 97308.8, 0.00930033/step Wall: 97308.8, 0.00930033/step, 2.11195 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49182500 1874.4154 10445.1248 6946.0198 95.1765 -81723.7103 774.3184 0.0000 0.0000 24633.5724 -36955.0830 313.0466 -61588.6554 -36776.0111 311.6538 367.2562 382.7674 349986.9484 -12.8411 -12.6104 PRESSURE: 49183000 269.35 -244.198 -146.214 -244.198 240.989 102.988 -146.214 102.988 95.0903 GPRESSURE: 49183000 317.892 -307.308 -66.0951 -340.29 207.74 81.6997 -168.565 126.374 155.658 PRESSAVG: 49183000 51.7309 13.9176 -48.7076 13.9176 -59.3589 -28.937 -48.7076 -28.937 15.8446 GPRESSAVG: 49183000 49.2756 14.3305 -50.0669 15.375 -58.1152 -27.9594 -46.4627 -28.6407 16.0014 TIMING: 49183000 CPU: 97313.4, 0.0092821/step Wall: 97313.4, 0.0092821/step, 2.10652 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49183000 1903.5494 10490.5247 6915.6985 94.3685 -81451.7297 865.2015 0.0000 0.0000 24503.6863 -36678.7009 311.3960 -61182.3872 -36503.1635 310.9018 201.8098 227.0969 350757.8527 2.7389 2.3873 LDB: ============= START OF LOAD BALANCING ============== 97318.7 LDB: ============== END OF LOAD BALANCING =============== 97318.7 LDB: =============== DONE WITH MIGRATION ================ 97318.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97319 LDB: Largest compute 3084 load 0.044369 is 13.5% of average load 0.328808 LDB: Average compute 0.011223 is 3.4% of average load 0.328808 LDB: TIME 97319 LOAD: AVG 0.328808 MAX 0.359422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97319 LOAD: AVG 0.328808 MAX 0.359422 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97319 LOAD: AVG 0.328808 MAX 0.34628 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97319 LDB: =============== DONE WITH MIGRATION ================ 97319 Info: useSync: 1 useProxySync: 0 PRESSURE: 49183500 -159.444 163.155 -112.913 163.155 -907.399 225.992 -112.913 225.992 -453.139 GPRESSURE: 49183500 -181.648 182.319 -205.217 256.164 -806.568 272.95 45.9694 29.2147 -460.902 PRESSAVG: 49183500 19.7317 38.4331 79.6231 38.4331 -83.0737 -34.6211 79.6231 -34.6211 -12.8512 GPRESSAVG: 49183500 20.2716 36.3979 77.5497 39.1773 -81.0772 -35.5608 81.0853 -34.1212 -13.1617 TIMING: 49183500 CPU: 97318.1, 0.00932323/step Wall: 97318.1, 0.00932323/step, 2.11456 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49183500 1857.9108 10431.6024 6888.5270 83.6790 -80882.3098 502.9680 0.0000 0.0000 24518.4484 -36599.1742 311.5836 -61117.6226 -36418.2560 311.8159 -506.6603 -483.0395 352735.2071 -25.3978 -24.6558 PRESSURE: 49184000 5.48901 -301.985 -176.18 -301.985 -141.172 -4.68638 -176.18 -4.68638 -239.862 GPRESSURE: 49184000 -101.881 -220.973 -201.034 -248.793 -25.7918 -16.5657 -151.383 -327.881 -202.179 PRESSAVG: 49184000 19.2366 12.3386 6.65793 12.3386 -76.8702 -10.9032 6.65793 -10.9032 14.566 GPRESSAVG: 49184000 17.9486 10.4423 7.60045 12.1559 -78.0582 -8.9406 6.31977 -12.2884 16.2065 TIMING: 49184000 CPU: 97322.7, 0.00922472/step Wall: 97322.7, 0.00922471/step, 2.09094 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49184000 1900.8045 10529.5229 6913.6816 97.4336 -80940.4992 393.5366 0.0000 0.0000 24393.8536 -36711.6663 310.0003 -61105.5200 -36537.9433 311.6437 -125.1816 -109.9504 350836.3238 -14.3558 -14.6344 PRESSURE: 49184500 114.227 123.416 -211.891 123.416 -157.372 212.465 -211.891 212.465 -108.581 GPRESSURE: 49184500 215.99 -51.4315 -323.588 139.274 -151.442 172.742 -320.813 202.523 -161.05 PRESSAVG: 49184500 51.5438 31.3678 35.1554 31.3678 -42.5192 -47.0744 35.1554 -47.0744 2.69161 GPRESSAVG: 49184500 50.9765 31.7935 37.0386 30.0688 -42.785 -49.5366 36.5576 -45.5202 1.30304 TIMING: 49184500 CPU: 97327.3, 0.00928316/step Wall: 97327.3, 0.00928316/step, 2.10289 hours remaining, 3950.980469 MB of memory in use. ENERGY: 49184500 1882.5324 10408.0649 6964.1311 90.5652 -81367.9587 533.0260 0.0000 0.0000 24499.7723 -36989.8669 311.3463 -61489.6391 -36809.4507 310.7014 -50.5752 -32.1670 349642.0425 3.9054 3.1648 LDB: ============= START OF LOAD BALANCING ============== 97333.5 LDB: ============== END OF LOAD BALANCING =============== 97333.5 LDB: =============== DONE WITH MIGRATION ================ 97333.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97333.9 LDB: Largest compute 3084 load 0.046599 is 14.1% of average load 0.330608 LDB: Average compute 0.011265 is 3.4% of average load 0.330608 LDB: TIME 97333.9 LOAD: AVG 0.330608 MAX 0.354009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3950.98 MB LDB: TIME 97333.9 LOAD: AVG 0.330608 MAX 0.354009 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: TIME 97333.9 LOAD: AVG 0.330608 MAX 0.348409 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3950.98 MB LDB: ============== END OF LOAD BALANCING =============== 97333.9 LDB: =============== DONE WITH MIGRATION ================ 97333.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49185000 WRITING COORDINATES TO RESTART FILE AT STEP 49185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49185000 -46.7352 33.2031 260.729 33.2031 -0.153401 197.791 260.729 197.791 -324.252 GPRESSURE: 49185000 -58.0874 -58.1657 360.088 185.127 90.1468 177.351 237.124 189.54 -360.653 PRESSAVG: 49185000 -44.4269 18.7155 -18.7782 18.7155 8.41889 5.09358 -18.7782 5.09358 25.9084 GPRESSAVG: 49185000 -43.5806 19.7732 -18.0113 20.0017 7.99516 7.494 -21.4226 4.84999 27.7883 TIMING: 49185000 CPU: 97332.1, 0.00946819/step Wall: 97332.1, 0.00946819/step, 2.14349 hours remaining, 3951.109375 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: 49185000 1905.2973 10505.5041 6900.0890 90.0970 -81353.1690 643.7100 0.0000 0.0000 24555.3769 -36753.0946 312.0529 -61308.4715 -36575.3100 311.1855 -123.7135 -109.5313 349635.7517 -3.3666 -2.5990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49185000 PRESSURE: 49185500 226.128 -68.01 248.288 -68.01 -264.121 333.187 248.288 333.187 283.456 GPRESSURE: 49185500 247.875 -72.9298 304.841 -46.8958 -252.441 489.039 244.013 202.746 280.324 PRESSAVG: 49185500 32.3525 18.5605 -0.38193 18.5605 2.95703 -6.60419 -0.38193 -6.60419 20.1795 GPRESSAVG: 49185500 33.4268 20.078 -1.27475 14.5827 1.84821 -6.47539 -0.627145 -7.19107 19.9219 TIMING: 49185500 CPU: 97336.7, 0.00932745/step Wall: 97336.7, 0.00932745/step, 2.11034 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49185500 1815.9327 10480.0104 6912.9905 90.7706 -81633.9916 747.2834 0.0000 0.0000 24688.9122 -36898.0919 313.7499 -61587.0041 -36707.1002 311.1287 81.8208 91.9195 349523.5844 18.4964 18.3990 PRESSURE: 49186000 -162.711 350.04 118.215 350.04 -94.4503 -258.304 118.215 -258.304 173.416 GPRESSURE: 49186000 -133.71 312.758 161.81 393.699 -93.4455 -312.201 76.6258 -276.572 198.086 PRESSAVG: 49186000 6.66625 0.284078 36.2069 0.284078 8.268 -24.0866 36.2069 -24.0866 3.7089 GPRESSAVG: 49186000 6.66335 -1.51485 34.9957 1.29619 9.59935 -23.7313 35.8292 -24.7072 4.66674 TIMING: 49186000 CPU: 97341.4, 0.00926303/step Wall: 97341.4, 0.00926303/step, 2.09447 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49186000 1906.8876 10415.6145 6911.2996 82.6883 -81152.1493 501.0538 0.0000 0.0000 24541.5891 -36793.0163 311.8777 -61334.6054 -36607.7797 311.4951 -27.9152 -9.6899 351740.1055 6.2144 6.9765 PRESSURE: 49186500 -232.383 34.046 234.128 34.046 -208.697 -67.1562 234.128 -67.1562 216.966 GPRESSURE: 49186500 -169.851 125.862 256.217 -78.5628 -152.987 -368.695 102.957 40.1066 103.231 PRESSAVG: 49186500 45.8683 14.4523 56.2588 14.4523 -15.8054 3.39857 56.2588 3.39857 -2.65388 GPRESSAVG: 49186500 45.9964 15.0139 56.3466 13.7205 -15.6192 2.55175 53.8813 4.44085 -3.22371 TIMING: 49186500 CPU: 97345.9, 0.00918926/step Wall: 97345.9, 0.00918926/step, 2.07652 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49186500 1886.6922 10409.3721 6840.9477 94.8260 -81435.8082 774.5763 0.0000 0.0000 24529.6293 -36899.7647 311.7257 -61429.3940 -36723.4789 311.7707 -74.7048 -73.2027 351515.8427 9.1363 9.0512 LDB: ============= START OF LOAD BALANCING ============== 97348.4 LDB: ============== END OF LOAD BALANCING =============== 97348.4 LDB: =============== DONE WITH MIGRATION ================ 97348.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97348.8 LDB: Largest compute 732 load 0.042326 is 12.9% of average load 0.328786 LDB: Average compute 0.011174 is 3.4% of average load 0.328786 LDB: TIME 97348.8 LOAD: AVG 0.328786 MAX 0.351901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97348.8 LOAD: AVG 0.328786 MAX 0.351901 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97348.8 LOAD: AVG 0.328786 MAX 0.346643 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97348.8 LDB: =============== DONE WITH MIGRATION ================ 97348.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49187000 -157.991 246.888 -117.806 246.888 -176.277 -395.659 -117.806 -395.659 -533.926 GPRESSURE: 49187000 -154.518 358.509 -245.404 116.594 -110.554 -442.079 -8.10042 -249.972 -529.291 PRESSAVG: 49187000 -44.3301 -1.72014 -6.07843 -1.72014 -9.80843 -15.9259 -6.07843 -15.9259 -0.864614 GPRESSAVG: 49187000 -44.4311 -2.55526 -6.70895 -2.80409 -10.4281 -15.1306 -4.275 -14.7125 -1.49668 TIMING: 49187000 CPU: 97350.6, 0.00925636/step Wall: 97350.6, 0.00925636/step, 2.09039 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49187000 1921.5040 10487.1548 6820.2792 94.9999 -81362.0234 556.4761 0.0000 0.0000 24314.2559 -37167.3534 308.9887 -61481.6093 -36993.2938 311.4177 -289.3977 -264.7877 352037.2476 -18.3344 -18.7853 PRESSURE: 49187500 -77.928 -177.869 134.172 -177.869 143.557 67.9413 134.172 67.9413 -251.363 GPRESSURE: 49187500 -59.6877 -268.988 107.196 18.7298 151.222 77.6189 -96.8665 148.457 -133.604 PRESSAVG: 49187500 38.6055 -71.207 25.9771 -71.207 -10.517 49.4622 25.9771 49.4622 9.20899 GPRESSAVG: 49187500 39.1728 -70.6961 25.9419 -70.4773 -11.3718 50.7927 25.2861 51.0591 7.85 TIMING: 49187500 CPU: 97355.2, 0.0092237/step Wall: 97355.2, 0.0092237/step, 2.08174 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49187500 1882.5345 10510.4397 6843.0206 97.0554 -81562.3344 641.7907 0.0000 0.0000 24539.0455 -37048.4480 311.8454 -61587.4935 -36869.8462 310.7247 -61.9113 -14.0232 350187.4942 12.4325 11.8837 PRESSURE: 49188000 -190.592 133.886 29.7851 133.886 504.964 -18.3566 29.7851 -18.3566 4.55835 GPRESSURE: 49188000 -20.6714 125.761 -121.994 150.331 462.128 -135.331 17.5817 67.8838 -60.7283 PRESSAVG: 49188000 18.1601 -62.0591 -27.5114 -62.0591 -47.3085 21.32 -27.5114 21.32 13.4776 GPRESSAVG: 49188000 17.121 -60.667 -27.1282 -63.057 -45.0952 23.2562 -26.1147 20.3797 13.533 TIMING: 49188000 CPU: 97359.8, 0.00929222/step Wall: 97359.8, 0.00929222/step, 2.09591 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49188000 1869.2758 10548.4354 6852.4493 98.3906 -81581.5210 548.2209 0.0000 0.0000 24472.9843 -37191.7647 311.0059 -61664.7490 -37020.2948 310.4426 106.3101 126.9095 349579.1017 -5.2236 -4.8137 LDB: ============= START OF LOAD BALANCING ============== 97363.2 LDB: ============== END OF LOAD BALANCING =============== 97363.2 LDB: =============== DONE WITH MIGRATION ================ 97363.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97363.6 LDB: Largest compute 3084 load 0.044192 is 13.4% of average load 0.330700 LDB: Average compute 0.011293 is 3.4% of average load 0.330700 LDB: TIME 97363.6 LOAD: AVG 0.3307 MAX 0.352817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97363.6 LOAD: AVG 0.3307 MAX 0.352817 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97363.6 LOAD: AVG 0.3307 MAX 0.348657 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97363.6 LDB: =============== DONE WITH MIGRATION ================ 97363.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49188500 -238.639 -18.061 -260.863 -18.061 -948.896 432.431 -260.863 432.431 -17.3681 GPRESSURE: 49188500 -92.2118 -55.2154 -270.99 -64.0242 -824.403 436.21 -154.425 200.518 -199.529 PRESSAVG: 49188500 32.7165 -42.7953 46.1669 -42.7953 -14.9972 41.3898 46.1669 41.3898 -6.81325 GPRESSAVG: 49188500 32.4199 -41.8978 46.9826 -43.8258 -15.653 40.7504 44.6148 40.9558 -6.54205 TIMING: 49188500 CPU: 97364.5, 0.00927936/step Wall: 97364.5, 0.00927936/step, 2.09172 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49188500 1953.6710 10486.4766 6888.3389 95.3251 -81192.1041 387.5974 0.0000 0.0000 24346.5309 -37034.1642 309.3989 -61380.6951 -36856.4718 310.0745 -401.6341 -372.0478 349875.5914 3.6353 3.4083 PRESSURE: 49189000 153.198 -109.933 -270.129 -109.933 142.651 82.5937 -270.129 82.5937 -137.373 GPRESSURE: 49189000 305.137 -51.2484 -133.258 -42.9243 157.941 121.466 -237.044 197.264 -225.482 PRESSAVG: 49189000 5.22273 -2.95241 -12.8658 -2.95241 42.3444 -17.7575 -12.8658 -17.7575 33.5669 GPRESSAVG: 49189000 4.08436 -4.1534 -11.4302 -4.74284 42.1034 -18.755 -11.6699 -16.8095 33.5204 TIMING: 49189000 CPU: 97369.1, 0.00931241/step Wall: 97369.1, 0.00931241/step, 2.09788 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49189000 1873.2230 10401.6384 6868.1984 95.0979 -81641.1804 838.1838 0.0000 0.0000 24502.0561 -37062.7828 311.3753 -61564.8389 -36881.8178 310.0158 52.8251 79.1986 351443.6102 27.0447 26.5694 PRESSURE: 49189500 -224.812 -28.0203 283.866 -28.0203 -276.312 -177.883 283.866 -177.883 105.734 GPRESSURE: 49189500 -191.815 110.362 351.637 -180.165 -238.133 -124.756 256.062 -478.276 -7.57042 PRESSAVG: 49189500 -102.581 -38.1576 49.6579 -38.1576 24.092 -29.6162 49.6579 -29.6162 17.5494 GPRESSAVG: 49189500 -105.228 -38.2888 50.8499 -39.2208 24.3133 -27.6686 48.8389 -28.3153 17.3097 TIMING: 49189500 CPU: 97373.8, 0.0094402/step Wall: 97373.8, 0.0094402/step, 2.12536 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49189500 1924.1824 10510.9201 6896.6363 88.0762 -81852.7273 788.4998 0.0000 0.0000 24392.8739 -37251.5386 309.9878 -61644.4125 -37085.1065 309.9846 -131.7968 -145.8395 349797.2717 -20.3133 -21.2016 LDB: ============= START OF LOAD BALANCING ============== 97378.2 LDB: ============== END OF LOAD BALANCING =============== 97378.2 LDB: =============== DONE WITH MIGRATION ================ 97378.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97378.6 LDB: Largest compute 216 load 0.045034 is 13.7% of average load 0.329281 LDB: Average compute 0.011237 is 3.4% of average load 0.329281 LDB: TIME 97378.6 LOAD: AVG 0.329281 MAX 0.366771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97378.6 LOAD: AVG 0.329281 MAX 0.366771 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97378.6 LOAD: AVG 0.329281 MAX 0.346828 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97378.6 LDB: =============== DONE WITH MIGRATION ================ 97378.6 Info: useSync: 1 useProxySync: 0 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 89.1201 -281.325 253.506 -281.325 -156.917 -217.005 253.506 -217.005 367.669 GPRESSURE: 49190000 128.085 -241.907 246.738 -314.372 -185.315 -262.363 289.096 -365.339 347.399 PRESSAVG: 49190000 -5.82655 25.6661 42.9545 25.6661 39.6735 -6.20002 42.9545 -6.20002 0.733366 GPRESSAVG: 49190000 -5.14335 25.4693 42.3607 24.3114 38.9506 -7.03783 42.548 -5.00164 -0.383417 TIMING: 49190000 CPU: 97378.6, 0.00957258/step Wall: 97378.6, 0.00957258/step, 2.15383 hours remaining, 3951.109375 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: 49190000 1932.4218 10504.7788 6826.0357 83.4700 -81280.9856 542.1592 0.0000 0.0000 24232.4248 -37159.6954 307.9488 -61392.1202 -36978.6901 309.7538 99.9575 96.7230 351775.2462 11.5268 11.1413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49190000 PRESSURE: 49190500 -330.44 -10.6665 -74.0517 -10.6665 -340.951 -27.343 -74.0517 -27.343 -718.772 GPRESSURE: 49190500 -247.686 15.5972 -131.939 -31.7246 -279.601 -115.715 -88.8518 -8.17873 -793.738 PRESSAVG: 49190500 20.4086 -21.8115 16.048 -21.8115 13.0679 38.2676 16.048 38.2676 -17.5441 GPRESSAVG: 49190500 20.7563 -20.4813 16.0555 -22.1485 13.5563 37.2714 14.9376 39.8626 -19.1626 TIMING: 49190500 CPU: 97383.3, 0.00932834/step Wall: 97383.3, 0.00932834/step, 2.09758 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49190500 1950.3408 10476.0796 6774.4907 90.8742 -81306.6982 496.7542 0.0000 0.0000 24423.0541 -37095.1047 310.3713 -61518.1587 -36921.5503 309.7361 -463.3875 -440.3418 350975.4667 5.3108 5.0500 PRESSURE: 49191000 31.1012 -44.3035 146.561 -44.3035 4.49688 0.540705 146.561 0.540705 -285.185 GPRESSURE: 49191000 -97.0316 6.34908 201.093 8.73295 170.519 -84.7472 43.2419 -35.7167 -201.644 PRESSAVG: 49191000 -19.9681 27.5353 -15.446 27.5353 48.2489 50.0874 -15.446 50.0874 -15.2094 GPRESSAVG: 49191000 -21.0855 27.2065 -14.4739 29.417 47.1453 50.882 -15.7882 51.4913 -14.5468 TIMING: 49191000 CPU: 97388, 0.00938313/step Wall: 97388, 0.00938313/step, 2.1086 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49191000 1985.2470 10530.4236 6900.8715 83.7367 -81437.8754 722.6038 0.0000 0.0000 24291.2503 -36923.7425 308.6964 -61214.9929 -36748.9389 310.7565 -83.1957 -42.7188 351523.1061 4.3571 3.8377 LDB: ============= START OF LOAD BALANCING ============== 97393.3 LDB: ============== END OF LOAD BALANCING =============== 97393.3 LDB: =============== DONE WITH MIGRATION ================ 97393.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97393.6 LDB: Largest compute 3084 load 0.045248 is 13.8% of average load 0.327826 LDB: Average compute 0.011244 is 3.4% of average load 0.327826 LDB: TIME 97393.6 LOAD: AVG 0.327826 MAX 0.351233 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97393.6 LOAD: AVG 0.327826 MAX 0.351233 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97393.6 LOAD: AVG 0.327826 MAX 0.345375 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97393.6 LDB: =============== DONE WITH MIGRATION ================ 97393.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49191500 -447.459 19.7848 -37.5148 19.7848 -532.624 193.677 -37.5148 193.677 -330.987 GPRESSURE: 49191500 -447.403 145.038 -14.6859 -129.711 -523.705 194.339 8.8497 150.936 -261.02 PRESSAVG: 49191500 -11.078 -1.58685 91.4034 -1.58685 -0.858704 19.8527 91.4034 19.8527 -2.13494 GPRESSAVG: 49191500 -10.2322 -1.51099 92.4991 -4.77092 -2.01968 20.5051 90.0159 20.5454 -2.56221 TIMING: 49191500 CPU: 97392.7, 0.0093695/step Wall: 97392.7, 0.0093695/step, 2.10423 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49191500 1899.3785 10432.3773 6936.2825 98.1852 -81354.7269 536.7630 0.0000 0.0000 24490.5477 -36961.1927 311.2291 -61451.7404 -36772.1823 311.2358 -437.0232 -410.7092 350353.5256 -4.6905 -4.9380 PRESSURE: 49192000 -191.007 246.73 39.9056 246.73 -438.803 87.7886 39.9056 87.7886 -431.804 GPRESSURE: 49192000 -92.4862 171.858 68.9137 298.344 -523.571 -17.2866 4.88515 59.8648 -369.4 PRESSAVG: 49192000 33.9391 4.90925 66.5665 4.90925 -5.10173 -60.0035 66.5665 -60.0035 -0.457959 GPRESSAVG: 49192000 33.6887 4.24416 66.6773 7.25242 -8.20166 -59.6189 66.0804 -60.7184 0.037551 TIMING: 49192000 CPU: 97397.3, 0.00932311/step Wall: 97397.3, 0.00932311/step, 2.09252 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49192000 1918.6886 10453.4744 6904.3428 88.3242 -81527.5032 604.5572 0.0000 0.0000 24481.0019 -37077.1141 311.1078 -61558.1161 -36902.4729 310.7803 -353.8714 -328.4857 349930.0941 9.4598 8.5082 PRESSURE: 49192500 -346.143 336.823 -367.215 336.823 -33.5788 32.5639 -367.215 32.5639 -294.6 GPRESSURE: 49192500 -385.736 417.601 -342.71 515.321 82.5571 76.2215 -354.07 45.7125 -263.694 PRESSAVG: 49192500 -12.0798 -27.086 -38.076 -27.086 -11.3499 11.3714 -38.076 11.3714 -1.07234 GPRESSAVG: 49192500 -12.4425 -27.1024 -38.9985 -26.6605 -12.3154 9.6799 -35.7862 11.5755 -0.969442 TIMING: 49192500 CPU: 97402, 0.00928401/step Wall: 97402, 0.00928402/step, 2.08246 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49192500 1894.1902 10402.8313 6890.0093 81.2664 -81306.5223 477.1568 0.0000 0.0000 24310.1318 -37250.9364 308.9363 -61561.0682 -37073.9630 309.4220 -224.7737 -188.9576 350014.9036 -8.1673 -8.5758 LDB: ============= START OF LOAD BALANCING ============== 97408.2 LDB: ============== END OF LOAD BALANCING =============== 97408.2 LDB: =============== DONE WITH MIGRATION ================ 97408.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97408.5 LDB: Largest compute 3083 load 0.046484 is 14.2% of average load 0.327717 LDB: Average compute 0.011202 is 3.4% of average load 0.327717 LDB: TIME 97408.5 LOAD: AVG 0.327717 MAX 0.357018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97408.5 LOAD: AVG 0.327717 MAX 0.357018 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97408.5 LOAD: AVG 0.327717 MAX 0.344253 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97408.5 LDB: =============== DONE WITH MIGRATION ================ 97408.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49193000 -553.413 -126.546 242.849 -126.546 -473.65 -330.474 242.849 -330.474 -122.819 GPRESSURE: 49193000 -534.236 152.434 314.862 -16.3362 -405.654 -296.054 341.456 -272.328 -142.573 PRESSAVG: 49193000 -32.5292 -22.1773 -18.2049 -22.1773 18.7254 -27.1813 -18.2049 -27.1813 3.8562 GPRESSAVG: 49193000 -32.1971 -21.5677 -17.832 -24.0081 19.3132 -27.6374 -18.2493 -27.9005 3.62754 TIMING: 49193000 CPU: 97406.6, 0.009318/step Wall: 97406.6, 0.009318/step, 2.08879 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49193000 1912.8855 10405.5280 6832.6526 99.3915 -81281.4952 555.7466 0.0000 0.0000 24441.5730 -37033.7182 310.6067 -61475.2912 -36851.3265 310.1927 -383.2937 -360.8208 351012.3395 -3.3159 -3.0855 PRESSURE: 49193500 -453.643 -41.5877 101.653 -41.5877 -162.2 180.284 101.653 180.284 -340.725 GPRESSURE: 49193500 -301.951 116.52 77.9184 -38.4226 -180.599 177.198 46.1785 66.2538 -441.571 PRESSAVG: 49193500 -35.9097 10.4821 -46.3148 10.4821 -24.3671 -25.3362 -46.3148 -25.3362 -8.44426 GPRESSAVG: 49193500 -34.5893 12.0252 -45.6678 11.477 -23.7122 -25.9869 -45.2658 -23.8874 -10.5997 TIMING: 49193500 CPU: 97411.3, 0.00922943/step Wall: 97411.3, 0.00922943/step, 2.06765 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49193500 1939.1683 10414.8689 6937.9529 91.9988 -81532.4219 690.9252 0.0000 0.0000 24697.5902 -36759.9175 313.8602 -61457.5077 -36587.7722 310.6197 -318.8557 -308.0402 350712.9599 -22.9070 -22.9671 PRESSURE: 49194000 369.07 -493.047 -477.23 -493.047 560.559 150.101 -477.23 150.101 399.424 GPRESSURE: 49194000 412.465 -499.375 -408.922 -473.744 701.433 79.2857 -414.384 153.953 291.61 PRESSAVG: 49194000 8.06997 44.2557 -16.0669 44.2557 28.499 -58.2075 -16.0669 -58.2075 -3.26321 GPRESSAVG: 49194000 8.68983 43.5574 -17.8023 45.3955 27.8457 -57.9297 -15.8614 -56.2716 -4.90207 TIMING: 49194000 CPU: 97415.9, 0.00924401/step Wall: 97415.9, 0.009244/step, 2.06963 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49194000 1921.1668 10349.3546 6941.8743 87.3900 -81651.5598 938.9877 0.0000 0.0000 24338.6470 -37074.1394 309.2987 -61412.7864 -36898.0407 310.8647 443.0178 468.5029 350651.3250 11.1019 10.5445 PRESSURE: 49194500 -201.79 100.572 119.671 100.572 -216.715 232.323 119.671 232.323 631.818 GPRESSURE: 49194500 -204.137 32.7291 30.0186 108.708 -61.6986 305.755 145.288 224.379 534.217 PRESSAVG: 49194500 47.7986 -11.6242 11.4763 -11.6242 -34.838 -14.685 11.4763 -14.685 6.27061 GPRESSAVG: 49194500 47.7142 -13.5289 11.8376 -10.3376 -36.0795 -14.4069 12.8626 -16.2633 7.2962 TIMING: 49194500 CPU: 97420.5, 0.00928123/step Wall: 97420.5, 0.00928124/step, 2.07668 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49194500 1885.8522 10372.3022 6941.8215 93.0697 -81293.8312 694.8189 0.0000 0.0000 24245.9570 -37060.0096 308.1208 -61305.9666 -36883.6074 310.0115 71.1042 89.4605 350529.7844 6.4104 6.3103 LDB: ============= START OF LOAD BALANCING ============== 97423 LDB: ============== END OF LOAD BALANCING =============== 97423 LDB: =============== DONE WITH MIGRATION ================ 97423 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97423.4 LDB: Largest compute 3083 load 0.049857 is 15.1% of average load 0.329269 LDB: Average compute 0.011238 is 3.4% of average load 0.329269 LDB: TIME 97423.4 LOAD: AVG 0.329269 MAX 0.356094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97423.4 LOAD: AVG 0.329269 MAX 0.356094 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97423.4 LOAD: AVG 0.329269 MAX 0.346538 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97423.4 LDB: =============== DONE WITH MIGRATION ================ 97423.4 Info: useSync: 1 useProxySync: 0 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 -138.73 89.9706 -43.3336 89.9706 64.41 125.787 -43.3336 125.787 -81.8083 GPRESSURE: 49195000 -64.6717 -65.9335 -5.10041 177.116 204.702 118.576 -23.7539 26.4613 -147.05 PRESSAVG: 49195000 -45.5171 30.8766 -42.366 30.8766 34.7678 -11.3591 -42.366 -11.3591 13.3426 GPRESSAVG: 49195000 -46.1104 29.5997 -42.4066 31.0429 33.6641 -9.6486 -42.089 -12.228 13.9623 TIMING: 49195000 CPU: 97425.2, 0.00928993/step Wall: 97425.2, 0.00928993/step, 2.07733 hours remaining, 3951.109375 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: 49195000 1912.6145 10295.8868 6915.8360 92.1663 -81387.0631 711.8449 0.0000 0.0000 24308.8711 -37149.8435 308.9203 -61458.7146 -36979.3418 309.6737 -52.0428 -2.3398 350371.9491 0.8644 0.5053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49195000 PRESSURE: 49195500 -194.908 13.4764 57.0327 13.4764 -157.516 -195.418 57.0327 -195.418 -607.576 GPRESSURE: 49195500 -257.944 154.566 39.5704 53.2891 -156.554 -157.997 -27.9966 -147.633 -479.923 PRESSAVG: 49195500 18.5412 48.3014 -27.256 48.3014 -7.92192 -54.5365 -27.256 -54.5365 16.4629 GPRESSAVG: 49195500 20.0771 49.8995 -25.4972 46.4138 -6.61288 -56.1122 -26.9986 -54.2564 15.469 TIMING: 49195500 CPU: 97429.8, 0.00925361/step Wall: 97429.8, 0.00925361/step, 2.06792 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49195500 1933.7256 10377.7879 6895.8766 101.9375 -81492.6285 681.6199 0.0000 0.0000 24415.0101 -37086.6708 310.2691 -61501.6810 -36902.5127 310.2150 -320.0000 -298.1405 350520.2412 9.0274 9.6444 PRESSURE: 49196000 -131.536 234.888 282.507 234.888 -212.77 43.2326 282.507 43.2326 110.18 GPRESSURE: 49196000 -122.636 224.419 285.281 262.242 22.0531 269.925 215.226 19.5138 -33.2008 PRESSAVG: 49196000 50.6449 69.1992 -40.5992 69.1992 -3.14063 -7.51473 -40.5992 -7.51473 -4.58724 GPRESSAVG: 49196000 49.0936 68.6563 -39.4094 70.8371 -5.04306 -8.28172 -42.9421 -9.62847 -3.96363 TIMING: 49196000 CPU: 97434.4, 0.00922662/step Wall: 97434.4, 0.00922663/step, 2.06061 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49196000 1908.7360 10368.8793 6907.6599 91.3623 -81368.4392 607.0286 0.0000 0.0000 24442.0870 -37042.6861 310.6132 -61484.7731 -36860.9162 309.2796 -78.0419 -44.5946 351074.1298 14.3057 13.3623 LDB: ============= START OF LOAD BALANCING ============== 97437.8 LDB: ============== END OF LOAD BALANCING =============== 97437.8 LDB: =============== DONE WITH MIGRATION ================ 97437.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97438.2 LDB: Largest compute 454 load 0.045326 is 13.8% of average load 0.328444 LDB: Average compute 0.011221 is 3.4% of average load 0.328444 LDB: TIME 97438.2 LOAD: AVG 0.328444 MAX 0.355889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97438.2 LOAD: AVG 0.328444 MAX 0.355889 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97438.2 LOAD: AVG 0.328444 MAX 0.345834 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97438.2 LDB: =============== DONE WITH MIGRATION ================ 97438.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49196500 270.634 -18.8296 181.219 -18.8296 -250.033 -168.871 181.219 -168.871 124.462 GPRESSURE: 49196500 328.774 65.5772 225.118 178.684 -272.564 -212.801 66.3717 -233.324 81.7044 PRESSAVG: 49196500 -18.8274 65.6774 15.0997 65.6774 62.136 -64.3963 15.0997 -64.3963 -3.143 GPRESSAVG: 49196500 -19.6516 66.5057 15.2715 67.2154 60.7816 -67.7483 15.6299 -63.7258 -2.70623 TIMING: 49196500 CPU: 97439, 0.00924796/step Wall: 97439, 0.00924796/step, 2.06409 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49196500 1857.2286 10472.2822 6900.6272 84.9396 -81405.8114 551.8719 0.0000 0.0000 24197.4659 -37341.3959 307.5045 -61538.8618 -37170.0321 309.3908 48.3543 45.9717 351411.8633 13.3885 12.8079 PRESSURE: 49197000 268.079 228.389 113.763 228.389 710.899 209.661 113.763 209.661 72.9801 GPRESSURE: 49197000 365.722 147.35 162.089 197.643 785.432 133.709 94.7497 76.6569 -28.9745 PRESSAVG: 49197000 -40.8146 51.2152 50.7121 51.2152 23.2433 -59.6737 50.7121 -59.6737 -19.2852 GPRESSAVG: 49197000 -42.1805 50.2335 50.4511 51.4673 23.2054 -59.7159 51.4881 -58.9825 -19.7435 TIMING: 49197000 CPU: 97443.7, 0.00927602/step Wall: 97443.7, 0.00927602/step, 2.06907 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49197000 1875.4174 10598.1154 6879.4363 87.4567 -81393.8508 662.6556 0.0000 0.0000 24214.6809 -37076.0886 307.7233 -61290.7695 -36909.3383 309.0522 350.6526 374.0600 349374.9939 -12.2855 -12.9062 PRESSURE: 49197500 192.047 -2.58832 208.302 -2.58832 15.8801 47.518 208.302 47.518 523.085 GPRESSURE: 49197500 323.952 -51.4152 9.54522 200.658 -44.8304 195.675 50.48 -226.307 519.826 PRESSAVG: 49197500 -41.3568 -26.9401 -31.6881 -26.9401 36.2104 -35.8069 -31.6881 -35.8069 10.4867 GPRESSAVG: 49197500 -41.065 -26.6942 -31.8016 -27.7289 35.9639 -34.2433 -32.0125 -34.9235 9.55991 TIMING: 49197500 CPU: 97448.3, 0.00930086/step Wall: 97448.3, 0.00930086/step, 2.07332 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49197500 1896.1303 10505.8758 6902.8426 80.0565 -81190.9431 584.0413 0.0000 0.0000 24297.5885 -36924.4081 308.7769 -61221.9966 -36752.4411 310.7166 243.6706 266.3159 351127.1290 1.7801 1.4863 LDB: ============= START OF LOAD BALANCING ============== 97452.7 LDB: ============== END OF LOAD BALANCING =============== 97452.7 LDB: =============== DONE WITH MIGRATION ================ 97452.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97453 LDB: Largest compute 3084 load 0.048207 is 14.6% of average load 0.329253 LDB: Average compute 0.011242 is 3.4% of average load 0.329253 LDB: TIME 97453 LOAD: AVG 0.329253 MAX 0.359176 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97453 LOAD: AVG 0.329253 MAX 0.359176 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97453 LOAD: AVG 0.329253 MAX 0.347001 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97453 LDB: =============== DONE WITH MIGRATION ================ 97453 Info: useSync: 1 useProxySync: 0 PRESSURE: 49198000 -193.826 77.852 90.6828 77.852 -253.022 -206.824 90.6828 -206.824 -546.236 GPRESSURE: 49198000 -127.308 212.02 159.562 65.6221 -369.681 -332.296 60.1806 -273.826 -479.443 PRESSAVG: 49198000 32.1325 35.1412 -18.1531 35.1412 1.69921 29.8394 -18.1531 29.8394 0.544643 GPRESSAVG: 49198000 31.058 36.613 -18.0854 34.7054 -0.0299527 29.0879 -17.2784 29.8017 -0.507031 TIMING: 49198000 CPU: 97453, 0.00932337/step Wall: 97453, 0.00932336/step, 2.07704 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49198000 1966.3065 10470.2805 6910.9953 87.3421 -81185.5237 561.4280 0.0000 0.0000 24275.9737 -36913.1977 308.5022 -61189.1714 -36737.2913 311.0180 -331.0279 -325.4773 351095.1952 11.4588 10.1737 PRESSURE: 49198500 359.15 -46.6714 119.548 -46.6714 550.675 9.23714 119.548 9.23714 -109.6 GPRESSURE: 49198500 501.098 83.3997 151.28 21.5722 565.25 166.453 188.896 60.5566 -154.848 PRESSAVG: 49198500 59.9395 -5.17212 -5.08025 -5.17212 -54.9166 34.511 -5.08025 34.511 -14.0445 GPRESSAVG: 49198500 59.7515 -6.97136 -5.40399 -3.29445 -55.3315 34.7553 -4.96342 34.4363 -14.5832 TIMING: 49198500 CPU: 97457.6, 0.00921575/step Wall: 97457.6, 0.00921575/step, 2.05178 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49198500 1992.7370 10505.2008 6884.5295 98.2644 -81123.5862 478.0614 0.0000 0.0000 24425.1865 -36739.6065 310.3984 -61164.7930 -36567.1567 311.6348 266.7417 303.8333 350300.8669 -3.0072 -3.3877 PRESSURE: 49199000 161.88 -119.46 42.2547 -119.46 125.896 -9.0464 42.2547 -9.0464 216.797 GPRESSURE: 49199000 301.378 -18.82 -31.6368 -270.318 89.7742 -32.478 -54.0284 178.628 195.196 PRESSAVG: 49199000 95.5976 38.6952 14.5776 38.6952 17.9774 43.1807 14.5776 43.1807 18.1998 GPRESSAVG: 49199000 94.8007 39.3995 15.2055 41.4739 18.0224 43.0905 13.0605 42.7615 19.6504 TIMING: 49199000 CPU: 97462.2, 0.00921781/step Wall: 97462.2, 0.00921781/step, 2.05096 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49199000 1868.8071 10323.8335 6914.0854 110.6164 -81495.7470 655.1383 0.0000 0.0000 24377.7475 -37245.5188 309.7956 -61623.2663 -37068.3209 311.4989 168.1910 195.4493 349264.0207 43.9249 44.1578 LDB: ============= START OF LOAD BALANCING ============== 97467.4 LDB: ============== END OF LOAD BALANCING =============== 97467.4 LDB: =============== DONE WITH MIGRATION ================ 97467.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97467.8 LDB: Largest compute 3083 load 0.041946 is 12.7% of average load 0.329115 LDB: Average compute 0.011251 is 3.4% of average load 0.329115 LDB: TIME 97467.8 LOAD: AVG 0.329115 MAX 0.360583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97467.8 LOAD: AVG 0.329115 MAX 0.360583 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97467.8 LOAD: AVG 0.329115 MAX 0.346721 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97467.8 LDB: =============== DONE WITH MIGRATION ================ 97467.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49199500 -232.778 127.368 363.16 127.368 -359.226 -212.259 363.16 -212.259 335.29 GPRESSURE: 49199500 -341.196 197.646 325.76 44.464 -290.358 -313.896 280.217 -53.1319 405.343 PRESSAVG: 49199500 8.98272 -2.08284 -61.9089 -2.08284 -29.8832 10.0191 -61.9089 10.0191 35.1566 GPRESSAVG: 49199500 10.8453 0.225677 -62.0102 -3.94264 -29.6084 10.8225 -62.018 12.3734 35.9771 TIMING: 49199500 CPU: 97466.8, 0.00922011/step Wall: 97466.8, 0.00922011/step, 2.05019 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49199500 1919.4958 10428.6412 6895.1842 75.8512 -81250.8411 522.1449 0.0000 0.0000 24252.9157 -37156.6081 308.2092 -61409.5238 -36974.9970 310.2121 -85.5713 -75.4034 350675.8636 4.7520 5.7380 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 56.0334 72.8315 -26.8077 72.8315 -270.257 121.507 -26.8077 121.507 257.171 GPRESSURE: 49200000 161.209 197.12 22.0716 158.282 -206.21 45.2785 91.8755 33.2267 169.965 PRESSAVG: 49200000 54.8494 -12.8172 -50.1167 -12.8172 -84.7747 42.3514 -50.1167 42.3514 -9.6474 GPRESSAVG: 49200000 55.798 -13.4338 -49.8559 -12.5363 -84.3493 42.4305 -48.7082 39.6847 -8.91525 TIMING: 49200000 CPU: 97471.5, 0.0093661/step Wall: 97471.5, 0.0093661/step, 2.08136 hours remaining, 3951.109375 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: 49200000 1869.5271 10520.8189 6885.0686 91.9470 -81390.7511 566.6502 0.0000 0.0000 24400.8330 -37055.9063 310.0890 -61456.7392 -36881.2503 309.7004 14.3156 41.6543 349786.0375 -13.1909 -12.4888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49200000 PRESSURE: 49200500 181.533 -212.129 157.609 -212.129 -180.756 -17.8163 157.609 -17.8163 -194.777 GPRESSURE: 49200500 245.002 -176.387 104.068 -82.9294 -77.2162 -16.9928 194.69 -262.394 -412.723 PRESSAVG: 49200500 41.519 0.673713 -9.7108 0.673713 -23.6583 -19.2433 -9.7108 -19.2433 -0.188894 GPRESSAVG: 49200500 40.1912 -0.337035 -9.61056 -1.45526 -24.4197 -18.1632 -10.5676 -18.7036 -1.29313 TIMING: 49200500 CPU: 97476.2, 0.00937434/step Wall: 97476.2, 0.00937434/step, 2.08188 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49200500 1897.9356 10265.5282 6896.3020 94.3964 -81453.4746 598.0899 0.0000 0.0000 24405.6093 -37295.6132 310.1497 -61701.2225 -37107.1155 310.0088 -64.6667 -81.6457 349798.0150 5.8906 4.8261 LDB: ============= START OF LOAD BALANCING ============== 97482.3 LDB: ============== END OF LOAD BALANCING =============== 97482.3 LDB: =============== DONE WITH MIGRATION ================ 97482.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97482.7 LDB: Largest compute 3084 load 0.043623 is 13.3% of average load 0.328322 LDB: Average compute 0.011243 is 3.4% of average load 0.328322 LDB: TIME 97482.7 LOAD: AVG 0.328322 MAX 0.355569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97482.7 LOAD: AVG 0.328322 MAX 0.355569 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97482.7 LOAD: AVG 0.328322 MAX 0.346165 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97482.7 LDB: =============== DONE WITH MIGRATION ================ 97482.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49201000 -240.98 300.428 -243.052 300.428 -309.815 124.599 -243.052 124.599 -333.491 GPRESSURE: 49201000 -145.21 182.39 -230.052 407.373 -279.1 51.8113 -344.232 30.2173 -375.389 PRESSAVG: 49201000 7.39243 8.56904 -79.6631 8.56904 -91.2692 -8.58659 -79.6631 -8.58659 -29.8688 GPRESSAVG: 49201000 7.08803 9.2993 -75.7165 8.56224 -91.2188 -7.07646 -78.7265 -8.27824 -29.2187 TIMING: 49201000 CPU: 97480.8, 0.00929434/step Wall: 97480.8, 0.00929435/step, 2.06283 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49201000 1962.7775 10363.6340 6881.3812 88.0319 -81371.8264 670.2300 0.0000 0.0000 24394.6992 -37011.0726 310.0110 -61405.7717 -36828.7663 309.6968 -294.7620 -266.5663 350204.9605 -37.9152 -37.7832 PRESSURE: 49201500 -249.717 59.5666 171.658 59.5666 128.708 109.004 171.658 109.004 406.37 GPRESSURE: 49201500 -96.3866 120.769 155.526 167.406 -7.52812 82.2755 116.07 -60.9839 354.86 PRESSAVG: 49201500 48.1562 -8.91768 11.9883 -8.91768 -26.5777 54.4414 11.9883 54.4414 15.9981 GPRESSAVG: 49201500 46.9984 -9.78141 10.478 -9.13023 -27.417 51.9188 13.5492 52.6243 18.0676 TIMING: 49201500 CPU: 97485.4, 0.00925327/step Wall: 97485.4, 0.00925327/step, 2.05243 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49201500 1913.4390 10489.2044 6889.3857 83.6578 -81283.4097 540.0998 0.0000 0.0000 24287.2838 -37080.3393 308.6460 -61367.6231 -36903.1782 309.5923 95.1203 83.6486 351121.9522 12.5256 12.5497 PRESSURE: 49202000 220.615 123.491 -164.19 123.491 -647.793 315.497 -164.19 315.497 48.438 GPRESSURE: 49202000 186.816 126.675 -247.323 -37.5985 -466.844 243.65 -206.591 164.061 -74.3772 PRESSAVG: 49202000 56.7156 2.93266 2.31093 2.93266 -56.6367 20.5569 2.31093 20.5569 -7.94653 GPRESSAVG: 49202000 55.3449 3.26253 2.23296 3.65466 -56.442 21.028 1.87645 20.4549 -7.12975 TIMING: 49202000 CPU: 97490.1, 0.00927682/step Wall: 97490.1, 0.00927682/step, 2.05636 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49202000 1871.6130 10522.6854 6949.2055 93.7563 -81820.0022 704.1120 0.0000 0.0000 24259.2331 -37419.3968 308.2895 -61678.6299 -37248.3232 308.9856 -126.2467 -118.1350 348446.4122 -2.6225 -2.7423 PRESSURE: 49202500 -150.962 223.452 537.168 223.452 -61.4671 -57.1876 537.168 -57.1876 149.042 GPRESSURE: 49202500 -172.628 205.344 508.202 161.164 52.12 -63.8017 371.691 -9.97679 82.5287 PRESSAVG: 49202500 15.182 -24.4622 12.8166 -24.4622 -10.4693 1.99417 12.8166 1.99417 13.0932 GPRESSAVG: 49202500 16.7654 -24.3352 14.0853 -22.7288 -9.79284 0.771785 13.6213 3.14284 11.4588 TIMING: 49202500 CPU: 97494.7, 0.00927656/step Wall: 97494.7, 0.00927656/step, 2.05502 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49202500 1887.5113 10357.5297 6911.5935 82.8828 -81399.2416 533.9124 0.0000 0.0000 24266.8952 -37358.9166 308.3869 -61625.8119 -37179.1861 309.0477 -21.1290 -12.6596 349476.6485 5.9353 6.1438 LDB: ============= START OF LOAD BALANCING ============== 97497.2 LDB: ============== END OF LOAD BALANCING =============== 97497.2 LDB: =============== DONE WITH MIGRATION ================ 97497.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97497.6 LDB: Largest compute 732 load 0.045271 is 13.7% of average load 0.329336 LDB: Average compute 0.011250 is 3.4% of average load 0.329336 LDB: TIME 97497.6 LOAD: AVG 0.329336 MAX 0.354298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97497.6 LOAD: AVG 0.329336 MAX 0.354298 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97497.6 LOAD: AVG 0.329336 MAX 0.346728 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97497.6 LDB: =============== DONE WITH MIGRATION ================ 97497.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49203000 415.925 -8.91004 -141.386 -8.91004 386.854 12.7011 -141.386 12.7011 44.5472 GPRESSURE: 49203000 330.48 -42.7048 -70.6453 56.8185 442.729 -82.1254 -143.739 134.627 149.251 PRESSAVG: 49203000 25.0464 -3.20348 -37.6437 -3.20348 -6.08712 26.7516 -37.6437 26.7516 -16.2456 GPRESSAVG: 49203000 25.2446 -3.24007 -37.6944 -1.63201 -6.35321 26.6713 -35.6535 23.6403 -12.9183 TIMING: 49203000 CPU: 97499.4, 0.00929405/step Wall: 97499.4, 0.00929405/step, 2.0576 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49203000 1880.9983 10374.9071 6897.7679 95.0399 -81351.4285 653.4358 0.0000 0.0000 24206.9088 -37242.3707 307.6245 -61449.2795 -37067.4674 309.6892 282.4420 307.4867 348923.6118 0.9045 1.9910 PRESSURE: 49203500 -375.33 133.894 26.2456 133.894 51.5654 -51.6669 26.2456 -51.6669 -480.777 GPRESSURE: 49203500 -258.636 49.6716 -148.356 193.237 -110.593 7.53772 -119.713 -92.6664 -365.674 PRESSAVG: 49203500 -10.9352 -2.54858 -26.9954 -2.54858 -26.1879 -16.4579 -26.9954 -16.4579 -27.227 GPRESSAVG: 49203500 -11.8223 -1.13492 -26.2904 -2.90971 -24.6292 -16.0758 -26.2779 -16.8095 -29.0662 TIMING: 49203500 CPU: 97504, 0.00928605/step Wall: 97504, 0.00928605/step, 2.05454 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49203500 1910.1195 10413.4390 6851.8690 97.1726 -81358.0963 601.7199 0.0000 0.0000 24340.7301 -37143.0461 309.3252 -61483.7762 -36960.5387 309.6378 -268.1805 -244.9676 349923.5079 -21.4500 -21.8392 PRESSURE: 49204000 -527.285 -136.892 -420.797 -136.892 -796.508 187.574 -420.797 187.574 -703.182 GPRESSURE: 49204000 -348.932 -90.8111 -359.992 -41.5779 -879.744 152.321 -406.185 366.749 -740.922 PRESSAVG: 49204000 -22.4658 17.6224 -33.529 17.6224 -11.8873 -45.8299 -33.529 -45.8299 -21.332 GPRESSAVG: 49204000 -20.3552 16.447 -33.9505 19.0336 -12.8823 -46.6998 -34.0052 -45.1706 -20.7926 TIMING: 49204000 CPU: 97508.6, 0.00927466/step Wall: 97508.6, 0.00927466/step, 2.05073 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49204000 1927.7706 10441.6494 6858.4797 86.1642 -81163.6237 355.9342 0.0000 0.0000 24471.8273 -37021.7984 310.9912 -61493.6257 -36843.6294 309.6850 -675.6582 -656.5325 349845.3472 -18.5617 -18.0100 LDB: ============= START OF LOAD BALANCING ============== 97512 LDB: ============== END OF LOAD BALANCING =============== 97512 LDB: =============== DONE WITH MIGRATION ================ 97512 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97512.4 LDB: Largest compute 3084 load 0.047756 is 14.5% of average load 0.328976 LDB: Average compute 0.011252 is 3.4% of average load 0.328976 LDB: TIME 97512.4 LOAD: AVG 0.328976 MAX 0.353349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97512.4 LOAD: AVG 0.328976 MAX 0.353349 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97512.4 LOAD: AVG 0.328976 MAX 0.346097 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97512.4 LDB: =============== DONE WITH MIGRATION ================ 97512.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49204500 131.089 -133.082 52.8107 -133.082 147.541 160.872 52.8107 160.872 -174.629 GPRESSURE: 49204500 118.998 -25.1745 76.2212 -37.121 163.097 119.406 166.768 -26.255 -128.811 PRESSAVG: 49204500 16.2561 43.1272 -48.6183 43.1272 -34.4737 -23.6264 -48.6183 -23.6264 4.6057 GPRESSAVG: 49204500 17.0328 43.9051 -49.5647 43.7252 -33.0372 -23.5732 -47.0387 -23.9877 3.96296 TIMING: 49204500 CPU: 97513.3, 0.00927625/step Wall: 97513.3, 0.00927625/step, 2.04979 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49204500 1902.7671 10432.1467 6885.7750 85.1242 -81526.8664 598.0325 0.0000 0.0000 24421.5393 -37201.4815 310.3521 -61623.0209 -37027.1108 310.9727 34.6669 51.0946 348890.6604 -4.5373 -4.0138 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 -87.7948 194.637 -197.806 194.637 -193.341 469.993 -197.806 469.993 210.821 GPRESSURE: 49205000 -124.948 173.878 -72.3331 99.7975 -84.1672 420.563 -71.0076 443.002 234.062 PRESSAVG: 49205000 5.65854 -10.7389 -44.2601 -10.7389 -24.6032 24.8508 -44.2601 24.8508 -13.2666 GPRESSAVG: 49205000 6.60231 -10.1952 -43.5132 -11.1785 -24.5687 23.9142 -45.7352 25.7159 -14.3128 TIMING: 49205000 CPU: 97517.9, 0.00931063/step Wall: 97517.9, 0.00931063/step, 2.0561 hours remaining, 3951.109375 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: 49205000 1888.9959 10387.7685 6915.8073 96.3467 -81226.8599 505.4271 0.0000 0.0000 24542.3832 -36890.1313 311.8878 -61432.5145 -36698.5603 310.6646 -23.4385 8.3155 350558.0003 -10.7371 -10.7597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49205000 PRESSURE: 49205500 166.491 82.318 -29.6515 82.318 421.088 157.178 -29.6515 157.178 231.935 GPRESSURE: 49205500 57.6481 85.7102 115.796 -26.2968 411.95 195.832 61.3762 158.119 317.672 PRESSAVG: 49205500 -19.923 -34.8848 -26.0024 -34.8848 61.9115 70.2435 -26.0024 70.2435 13.7216 GPRESSAVG: 49205500 -21.1104 -32.8824 -26.0524 -35.3688 62.222 72.9149 -22.1738 70.758 12.3557 TIMING: 49205500 CPU: 97522.6, 0.00925776/step Wall: 97522.6, 0.00925776/step, 2.04314 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49205500 1880.8848 10532.2841 6868.3142 73.8158 -81437.9492 714.2530 0.0000 0.0000 24508.2069 -36860.1903 311.4535 -61368.3972 -36680.4680 311.4255 273.1713 262.4235 349478.1096 18.5700 17.8225 LDB: ============= START OF LOAD BALANCING ============== 97526.9 LDB: ============== END OF LOAD BALANCING =============== 97526.9 LDB: =============== DONE WITH MIGRATION ================ 97526.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97527.3 LDB: Largest compute 454 load 0.045594 is 13.8% of average load 0.329688 LDB: Average compute 0.011239 is 3.4% of average load 0.329688 LDB: TIME 97527.3 LOAD: AVG 0.329688 MAX 0.356168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97527.3 LOAD: AVG 0.329688 MAX 0.356168 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97527.3 LOAD: AVG 0.329688 MAX 0.347168 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97527.3 LDB: =============== DONE WITH MIGRATION ================ 97527.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49206000 676.733 -170.191 190.335 -170.191 249.911 125.451 190.335 125.451 -228.337 GPRESSURE: 49206000 647.401 -222.724 130.885 -113.143 323.688 51.5254 139.251 77.3561 -196.491 PRESSAVG: 49206000 3.58724 -47.936 51.1642 -47.936 -26.2638 1.25682 51.1642 1.25682 -16.3978 GPRESSAVG: 49206000 6.41566 -47.5111 52.6331 -46.1844 -27.1074 0.856478 49.6669 1.60938 -15.2658 TIMING: 49206000 CPU: 97527.2, 0.00928579/step Wall: 97527.2, 0.00928579/step, 2.04803 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49206000 1858.2185 10399.5055 6890.7466 107.6999 -81105.4443 585.7001 0.0000 0.0000 24454.1454 -36809.4285 310.7665 -61263.5738 -36627.1197 310.1916 232.7691 258.1993 350168.1585 -13.0248 -11.9858 PRESSURE: 49206500 93.5699 356.834 242.226 356.834 -520.175 289.6 242.226 289.6 -107.13 GPRESSURE: 49206500 -9.95923 433.565 160.609 176.342 -226.256 231.61 -43.0278 278.042 -209.529 PRESSAVG: 49206500 -19.8489 0.179768 41.5256 0.179768 37.0619 26.7224 41.5256 26.7224 -1.69105 GPRESSAVG: 49206500 -19.8759 2.9962 40.3134 -1.11069 37.1016 26.3589 41.7221 27.1207 -1.32746 TIMING: 49206500 CPU: 97531.9, 0.00927179/step Wall: 97531.9, 0.00927179/step, 2.04366 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49206500 1957.9522 10594.2586 6842.1478 89.1436 -81464.5059 683.3494 0.0000 0.0000 24420.1063 -36877.5481 310.3339 -61297.6544 -36696.4780 311.8910 -177.9115 -148.5814 349997.9514 5.1740 5.2994 PRESSURE: 49207000 270.352 -285.332 -187.059 -285.332 -27.0351 -144.413 -187.059 -144.413 173.065 GPRESSURE: 49207000 408.006 -282.466 -138.496 -171.458 -68.6349 -5.03066 -158.519 -159.926 64.0014 PRESSAVG: 49207000 -29.9915 19.1113 20.7113 19.1113 -38.9547 -4.89141 20.7113 -4.89141 -16.3185 GPRESSAVG: 49207000 -28.5531 18.6395 18.9799 20.2578 -38.7784 -5.71859 20.226 -6.8106 -15.6491 TIMING: 49207000 CPU: 97536.5, 0.00923342/step Wall: 97536.5, 0.00923342/step, 2.03392 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49207000 1882.7844 10311.7102 6909.4702 86.2206 -80999.5093 566.4578 0.0000 0.0000 24423.7239 -36819.1422 310.3799 -61242.8661 -36641.2928 311.8041 138.7939 134.4574 351775.3053 -28.4216 -27.6602 LDB: ============= START OF LOAD BALANCING ============== 97541.7 LDB: ============== END OF LOAD BALANCING =============== 97541.7 LDB: =============== DONE WITH MIGRATION ================ 97541.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97542.1 LDB: Largest compute 3083 load 0.042828 is 13.0% of average load 0.330549 LDB: Average compute 0.011243 is 3.4% of average load 0.330549 LDB: TIME 97542.1 LOAD: AVG 0.330549 MAX 0.357914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97542.1 LOAD: AVG 0.330549 MAX 0.357914 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97542.1 LOAD: AVG 0.330549 MAX 0.348468 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97542.1 LDB: =============== DONE WITH MIGRATION ================ 97542.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49207500 -226.529 -19.7713 -177.266 -19.7713 629.15 -127.516 -177.266 -127.516 490.278 GPRESSURE: 49207500 -85.7513 -82.5878 -51.0073 40.985 556.543 -144.547 -242.089 -117.209 441.021 PRESSAVG: 49207500 -46.4215 16.8152 12.5903 16.8152 5.76492 18.8092 12.5903 18.8092 10.3078 GPRESSAVG: 49207500 -47.2117 16.2435 14.3998 16.8186 6.51388 17.9121 13.3777 18.1858 11.7761 TIMING: 49207500 CPU: 97541.1, 0.00923658/step Wall: 97541.1, 0.00923657/step, 2.03333 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49207500 1908.3866 10434.6083 6837.1679 96.9799 -81283.2977 669.6709 0.0000 0.0000 24350.7521 -36985.7321 309.4525 -61336.4842 -36811.1526 310.5694 297.6329 303.9373 351315.4781 -10.1163 -9.6406 PRESSURE: 49208000 249.771 659.949 53.2143 659.949 252.387 -129.658 53.2143 -129.658 221.323 GPRESSURE: 49208000 376.122 429.582 38.8965 642.881 169.594 -106.192 -40.9321 -68.9992 202.408 PRESSAVG: 49208000 -28.8215 10.7313 0.746978 10.7313 11.1513 -22.9914 0.746978 -22.9914 6.38321 GPRESSAVG: 49208000 -27.7098 9.67396 1.12943 9.8554 8.99859 -24.5975 1.8706 -21.8324 5.29757 TIMING: 49208000 CPU: 97545.7, 0.00922146/step Wall: 97545.7, 0.00922146/step, 2.02872 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49208000 1943.7368 10342.7367 6865.0568 98.3496 -81253.5939 652.2525 0.0000 0.0000 24353.1836 -36998.2779 309.4834 -61351.4615 -36830.7083 310.7429 241.1601 249.3746 349208.3922 -3.7623 -4.4712 PRESSURE: 49208500 310.473 15.1566 31.8388 15.1566 -29.9874 -222.85 31.8388 -222.85 -240.858 GPRESSURE: 49208500 352.603 277.86 92.8538 -97.9834 -15.8452 -27.6946 19.6052 -272.353 -253.343 PRESSAVG: 49208500 2.06381 14.2227 43.4302 14.2227 16.6992 35.6617 43.4302 35.6617 3.42876 GPRESSAVG: 49208500 0.610901 14.4316 45.8217 11.814 16.1296 36.8268 42.3913 36.2291 4.62212 TIMING: 49208500 CPU: 97550.3, 0.00920481/step Wall: 97550.3, 0.00920481/step, 2.02378 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49208500 1921.8610 10369.2486 6831.4841 78.4096 -81270.9452 640.9412 0.0000 0.0000 24282.6124 -37146.3883 308.5866 -61429.0007 -36961.9925 310.0893 13.2093 27.8051 350714.2792 7.3973 7.1209 LDB: ============= START OF LOAD BALANCING ============== 97556.5 LDB: ============== END OF LOAD BALANCING =============== 97556.5 LDB: =============== DONE WITH MIGRATION ================ 97556.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97556.8 LDB: Largest compute 3083 load 0.043888 is 13.4% of average load 0.328534 LDB: Average compute 0.011248 is 3.4% of average load 0.328534 LDB: TIME 97556.8 LOAD: AVG 0.328534 MAX 0.355971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97556.8 LOAD: AVG 0.328534 MAX 0.355971 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97556.8 LOAD: AVG 0.328534 MAX 0.34578 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97556.8 LDB: =============== DONE WITH MIGRATION ================ 97556.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49209000 -300.622 -352.087 274.677 -352.087 -428.777 19.1196 274.677 19.1196 -721.797 GPRESSURE: 49209000 -336.942 -144.839 361.275 -323.291 -208.771 157.458 159.685 312.677 -867.94 PRESSAVG: 49209000 -4.23344 -14.0328 -8.47822 -14.0328 4.75519 2.49832 -8.47822 2.49832 -19.732 GPRESSAVG: 49209000 -3.95 -14.2883 -7.12985 -14.0083 4.99106 1.59753 -7.41419 1.83569 -19.3476 TIMING: 49209000 CPU: 97554.9, 0.00928597/step Wall: 97554.9, 0.00928597/step, 2.04033 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49209000 1876.3368 10459.2364 6822.4759 69.3580 -80717.9821 161.7997 0.0000 0.0000 24447.8596 -36880.9158 310.6866 -61328.7754 -36703.2312 310.3144 -483.7318 -471.2178 351719.7540 -6.4034 -6.1022 PRESSURE: 49209500 -43.3138 -35.1099 -368.548 -35.1099 -369.3 -416.261 -368.548 -416.261 -363.629 GPRESSURE: 49209500 -197.648 -36.0718 -340.681 -90.9755 -342.045 -484.429 -335.375 -202.519 -210.914 PRESSAVG: 49209500 -24.6077 -38.7038 41.3726 -38.7038 60.13 -32.4202 41.3726 -32.4202 6.6132 GPRESSAVG: 49209500 -24.956 -39.7396 40.4889 -38.1077 59.9223 -32.0045 42.0753 -32.9045 6.21503 TIMING: 49209500 CPU: 97559.6, 0.0092704/step Wall: 97559.6, 0.0092704/step, 2.03563 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49209500 1903.3282 10447.0127 6870.8429 90.2524 -81100.3073 510.2919 0.0000 0.0000 24515.8895 -36762.6898 311.5511 -61278.5793 -36574.1399 310.5564 -258.7476 -250.2024 351384.8677 14.0452 13.7271 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 191.607 -79.2596 235.319 -79.2596 33.9334 -94.3923 235.319 -94.3923 168.222 GPRESSURE: 49210000 63.0603 -0.806235 102.939 -77.4425 124.949 49.3448 111.978 -8.90048 249.886 PRESSAVG: 49210000 -57.7007 -16.2214 36.4599 -16.2214 47.1532 -13.8261 36.4599 -13.8261 13.9233 GPRESSAVG: 49210000 -57.5154 -15.169 36.1837 -17.5034 47.3663 -13.0488 37.294 -15.2616 15.3624 TIMING: 49210000 CPU: 97564.3, 0.00947363/step Wall: 97564.3, 0.00947363/step, 2.07894 hours remaining, 3951.109375 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: 49210000 1957.2350 10452.6638 6855.9289 104.0421 -81062.8283 569.1754 0.0000 0.0000 24458.6268 -36665.1562 310.8234 -61123.7830 -36491.7795 312.0601 131.2539 145.9653 350013.5155 1.1253 1.7378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49210000 PRESSURE: 49210500 -421.817 -288.331 -150.181 -288.331 83.3512 -239.944 -150.181 -239.944 -450.687 GPRESSURE: 49210500 -314.188 -159.514 -102.932 -271.271 -44.1006 -299.602 -65.2763 -267.272 -441.611 PRESSAVG: 49210500 -30.5567 -12.3201 28.2514 -12.3201 8.7539 -26.0665 28.2514 -26.0665 8.19192 GPRESSAVG: 49210500 -29.0765 -8.88098 28.8364 -12.859 10.1046 -26.0171 27.4184 -26.7244 8.19879 TIMING: 49210500 CPU: 97569, 0.009276/step Wall: 97569, 0.009276/step, 2.03428 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49210500 1940.8317 10401.8439 6823.7940 95.5400 -81021.9010 511.1053 0.0000 0.0000 24400.0616 -36848.7245 310.0792 -61248.7861 -36672.2845 311.5407 -263.0509 -266.6329 351810.7013 -4.5370 -3.5910 LDB: ============= START OF LOAD BALANCING ============== 97571.4 LDB: ============== END OF LOAD BALANCING =============== 97571.4 LDB: =============== DONE WITH MIGRATION ================ 97571.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97571.8 LDB: Largest compute 3083 load 0.043187 is 13.2% of average load 0.328310 LDB: Average compute 0.011208 is 3.4% of average load 0.328310 LDB: TIME 97571.8 LOAD: AVG 0.32831 MAX 0.356422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97571.8 LOAD: AVG 0.32831 MAX 0.356422 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97571.8 LOAD: AVG 0.32831 MAX 0.346005 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97571.8 LDB: =============== DONE WITH MIGRATION ================ 97571.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49211000 -6.82777 -203.116 -43.6366 -203.116 115.581 482.351 -43.6366 482.351 -413.052 GPRESSURE: 49211000 46.1569 -153.716 -39.6789 -152.782 165.814 437.181 -62.5606 591.607 -399.782 PRESSAVG: 49211000 -37.5627 -24.9318 -11.897 -24.9318 21.0155 -0.00421039 -11.897 -0.00421034 17.334 GPRESSAVG: 49211000 -37.9409 -27.5615 -12.2898 -25.3996 21.2486 -1.3752 -11.4838 2.71575 17.7944 TIMING: 49211000 CPU: 97573.6, 0.0092814/step Wall: 97573.6, 0.0092814/step, 2.03417 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49211000 1938.5905 10369.8596 6879.1657 86.3450 -81466.8990 680.9987 0.0000 0.0000 24683.3731 -36828.5663 313.6795 -61511.9394 -36644.6719 312.1876 -101.4328 -62.6038 351730.8790 0.2623 0.3674 PRESSURE: 49211500 -126.489 -172.818 217.719 -172.818 115.177 50.9928 217.719 50.9928 -548.697 GPRESSURE: 49211500 -120.127 -149.824 175.065 -78.169 44.1012 -118.883 212.453 38.0705 -357.262 PRESSAVG: 49211500 11.7634 -13.8128 -38.1952 -13.8128 19.701 11.6934 -38.1952 11.6934 0.903693 GPRESSAVG: 49211500 10.0616 -14.8238 -39.4917 -16.6278 19.7907 12.4534 -39.904 10.9018 2.71176 TIMING: 49211500 CPU: 97578.2, 0.00929428/step Wall: 97578.2, 0.00929428/step, 2.03571 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49211500 1926.4247 10437.7618 6821.0223 86.3345 -81139.5083 388.8732 0.0000 0.0000 24516.0635 -36963.0283 311.5533 -61479.0919 -36785.1682 310.8952 -186.6696 -144.4291 350510.4651 10.7894 10.8547 PRESSURE: 49212000 -104.868 -50.2878 383.726 -50.2878 -49.9785 201.606 383.726 201.606 -552.593 GPRESSURE: 49212000 27.4449 145.442 308.489 27.2741 -109.753 203.908 178.081 128.318 -541.487 PRESSAVG: 49212000 -113.752 4.36222 7.36861 4.36222 93.9546 -32.8883 7.36861 -32.8883 -18.2796 GPRESSAVG: 49212000 -113.473 4.74375 8.35565 3.4739 94.0617 -31.9061 8.3047 -30.7586 -17.7478 TIMING: 49212000 CPU: 97582.9, 0.0093039/step Wall: 97582.9, 0.0093039/step, 2.03652 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49212000 1869.9000 10376.8859 6863.8132 101.0066 -81305.7173 665.3276 0.0000 0.0000 24324.3809 -37104.4032 309.1174 -61428.7841 -36924.9129 310.2662 -235.8131 -207.9317 352477.0784 -12.6924 -12.3863 LDB: ============= START OF LOAD BALANCING ============== 97586.3 LDB: ============== END OF LOAD BALANCING =============== 97586.3 LDB: =============== DONE WITH MIGRATION ================ 97586.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97586.6 LDB: Largest compute 3084 load 0.047840 is 14.5% of average load 0.329227 LDB: Average compute 0.011239 is 3.4% of average load 0.329227 LDB: TIME 97586.6 LOAD: AVG 0.329227 MAX 0.353521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97586.7 LOAD: AVG 0.329227 MAX 0.353521 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97586.7 LOAD: AVG 0.329227 MAX 0.347074 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97586.7 LDB: =============== DONE WITH MIGRATION ================ 97586.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49212500 -419.309 99.8004 -30.9169 99.8004 206.533 -169.588 -30.9169 -169.588 200.678 GPRESSURE: 49212500 -224.998 117.241 -58.4475 136.82 132.73 -212.351 7.40395 -48.8889 156.596 PRESSAVG: 49212500 -22.5855 -2.20784 -57.9353 -2.20784 52.0802 56.0977 -57.9353 56.0977 -14.6284 GPRESSAVG: 49212500 -21.1309 -1.27324 -59.2829 -1.56345 51.4413 56.5919 -57.2611 53.5899 -15.5803 TIMING: 49212500 CPU: 97587.5, 0.00928505/step Wall: 97587.5, 0.00928505/step, 2.0311 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49212500 1945.7035 10394.6769 6835.2557 100.3211 -81325.9559 519.4995 0.0000 0.0000 24481.4317 -37049.0675 311.1132 -61530.4992 -36871.4114 310.3065 -4.0326 21.4424 350461.2752 4.9554 4.9100 PRESSURE: 49213000 203.285 -166.688 55.5053 -166.688 85.4897 -379.442 55.5053 -379.442 467.367 GPRESSURE: 49213000 356.75 -64.9929 153.962 -218.71 39.9294 -278.177 44.2999 -337.67 429.685 PRESSAVG: 49213000 -44.7181 -51.5354 51.657 -51.5354 27.5141 -9.88445 51.657 -9.88445 56.2789 GPRESSAVG: 49213000 -43.6723 -52.4036 52.8718 -50.6573 28.3605 -9.42653 48.4976 -8.53824 56.8731 TIMING: 49213000 CPU: 97592.2, 0.00928818/step Wall: 97592.2, 0.00928818/step, 2.0305 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49213000 1956.5084 10398.3644 6900.2435 92.7236 -81180.2245 528.4525 0.0000 0.0000 24524.6368 -36779.2952 311.6623 -61303.9320 -36598.0643 310.9902 252.0469 275.4548 349816.5756 13.0250 13.8538 PRESSURE: 49213500 -417.167 -384.155 2.13901 -384.155 86.8954 -107.366 2.13901 -107.366 126.863 GPRESSURE: 49213500 -252.549 -422.221 239.047 -573.311 29.9138 -221.069 -62.5024 33.4169 67.3427 PRESSAVG: 49213500 -18.639 20.6445 16.6875 20.6445 -9.01715 -30.6554 16.6875 -30.6554 -12.0162 GPRESSAVG: 49213500 -19.4703 20.005 17.5756 18.6881 -8.83078 -29.7671 17.4791 -30.1929 -12.5202 TIMING: 49213500 CPU: 97596.8, 0.00928875/step Wall: 97596.8, 0.00928875/step, 2.02933 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49213500 1839.5793 10275.2729 6884.9228 90.7900 -81121.3357 466.9645 0.0000 0.0000 24373.5472 -37190.2590 309.7422 -61563.8063 -37005.7120 309.8534 -67.8031 -51.7642 350675.7970 -13.2241 -13.6071 LDB: ============= START OF LOAD BALANCING ============== 97601.1 LDB: ============== END OF LOAD BALANCING =============== 97601.1 LDB: =============== DONE WITH MIGRATION ================ 97601.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97601.5 LDB: Largest compute 3084 load 0.044447 is 13.5% of average load 0.328543 LDB: Average compute 0.011224 is 3.4% of average load 0.328543 LDB: TIME 97601.5 LOAD: AVG 0.328543 MAX 0.353844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97601.5 LOAD: AVG 0.328543 MAX 0.353844 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97601.5 LOAD: AVG 0.328543 MAX 0.346103 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97601.5 LDB: =============== DONE WITH MIGRATION ================ 97601.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49214000 -110.32 -281.944 -331.949 -281.944 -227.561 132.812 -331.949 132.812 -8.25011 GPRESSURE: 49214000 -218.684 -394.641 -341.238 -228.074 -74.6645 99.4638 -101.699 211.287 25.0165 PRESSAVG: 49214000 -14.7372 -18.2179 15.0478 -18.2179 73.7199 -47.8713 15.0478 -47.8713 22.9967 GPRESSAVG: 49214000 -15.0007 -18.3902 14.0767 -16.6361 72.498 -47.86 16.1658 -47.9366 24.886 TIMING: 49214000 CPU: 97601.5, 0.00930221/step Wall: 97601.5, 0.00930221/step, 2.03098 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49214000 1836.4287 10363.8628 6857.1332 84.6125 -81287.2381 555.4171 0.0000 0.0000 24496.2937 -37093.4901 311.3021 -61589.7838 -36921.9676 309.7773 -115.3770 -89.4439 351676.3671 27.3265 27.4611 PRESSURE: 49214500 288.818 86.8472 -5.92698 86.8472 391.027 340.188 -5.92698 340.188 -358.785 GPRESSURE: 49214500 377.404 181.81 -192.198 -19.7077 273.262 197.817 128.688 256.76 -269.757 PRESSAVG: 49214500 -30.3248 12.3536 -18.8797 12.3536 1.92097 45.2574 -18.8797 45.2574 -16.3152 GPRESSAVG: 49214500 -29.9354 14.108 -16.5735 10.023 3.70502 47.5303 -19.1843 44.602 -15.6397 TIMING: 49214500 CPU: 97606.1, 0.00927215/step Wall: 97606.1, 0.00927215/step, 2.02313 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49214500 1889.7555 10280.1787 6875.5195 82.8417 -81350.1270 687.2939 0.0000 0.0000 24397.5392 -37136.9987 310.0471 -61534.5379 -36958.2439 309.7544 107.0201 126.9699 350462.9759 -14.9064 -13.9567 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 -70.4013 -164.409 -146.225 -164.409 161.149 -6.12401 -146.225 -6.12401 -266.076 GPRESSURE: 49215000 -55.9828 -142.142 -132.557 -236.213 191.922 7.07089 -135.385 13.8668 -235.772 PRESSAVG: 49215000 -16.8648 34.0451 22.4756 34.0451 59.7028 16.0819 22.4756 16.0819 -7.40976 GPRESSAVG: 49215000 -17.8342 32.0577 25.2748 34.2452 59.8739 15.379 22.3438 16.9525 -6.29033 TIMING: 49215000 CPU: 97610.8, 0.00933514/step Wall: 97610.8, 0.00933514/step, 2.03558 hours remaining, 3951.109375 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: 49215000 1935.6457 10438.9591 6854.3460 89.5229 -81713.7620 793.2971 0.0000 0.0000 24649.7642 -36952.2268 313.2524 -61601.9910 -36777.7070 309.9181 -58.4427 -33.2774 349908.2072 11.8094 11.9165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49215000 LDB: ============= START OF LOAD BALANCING ============== 97616 LDB: ============== END OF LOAD BALANCING =============== 97616 LDB: =============== DONE WITH MIGRATION ================ 97616 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97616.4 LDB: Largest compute 392 load 0.045641 is 13.9% of average load 0.327731 LDB: Average compute 0.011223 is 3.4% of average load 0.327731 LDB: TIME 97616.4 LOAD: AVG 0.327731 MAX 0.352413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97616.4 LOAD: AVG 0.327731 MAX 0.352413 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97616.4 LOAD: AVG 0.327731 MAX 0.345034 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97616.4 LDB: =============== DONE WITH MIGRATION ================ 97616.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49215500 1.61677 -207.3 -89.9245 -207.3 156.187 192.562 -89.9245 192.562 193.193 GPRESSURE: 49215500 83.7462 -163.879 -71.6975 -248.788 18.0248 314.402 -211.515 29.9587 307.083 PRESSAVG: 49215500 -58.6359 -5.27623 -4.48232 -5.27623 39.5878 43.4662 -4.48232 43.4662 -6.73911 GPRESSAVG: 49215500 -57.7892 -4.97077 -5.26206 -5.9237 38.6489 43.7968 -5.29805 44.1909 -7.51062 TIMING: 49215500 CPU: 97615.4, 0.00929563/step Wall: 97615.4, 0.00929563/step, 2.02567 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49215500 1865.3452 10374.8328 6911.5692 83.9771 -81217.1126 505.5849 0.0000 0.0000 24399.3914 -37076.4119 310.0706 -61475.8034 -36897.2466 309.2779 116.9990 136.2848 350161.6634 -8.5958 -8.8836 PRESSURE: 49216000 343.524 5.99708 -176.432 5.99708 155.286 -175.569 -176.432 -175.569 434.713 GPRESSURE: 49216000 329.228 3.71053 -169.368 81.366 177.805 -251.171 -232.692 -136.787 525.005 PRESSAVG: 49216000 -99.3829 -47.0192 3.21676 -47.0192 88.5302 -39.4679 3.21676 -39.4679 1.95883 GPRESSAVG: 49216000 -99.7051 -48.5943 3.94295 -46.1893 89.1304 -38.1658 5.09858 -40.3239 1.76855 TIMING: 49216000 CPU: 97620.1, 0.00929698/step Wall: 97620.1, 0.00929698/step, 2.02468 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49216000 1896.7141 10431.6793 6912.3279 86.5633 -81614.3738 794.6053 0.0000 0.0000 24270.1244 -37222.3594 308.4279 -61492.4838 -37051.4379 308.9701 311.1743 344.0128 350627.9816 -2.9646 -2.9354 PRESSURE: 49216500 45.0364 321.497 -78.4146 321.497 -722.504 410.628 -78.4146 410.628 -362.111 GPRESSURE: 49216500 37.7444 229.605 -82.5021 320.118 -648.318 371.999 107.23 435.115 -386.229 PRESSAVG: 49216500 -43.9107 -26.2347 -26.1905 -26.2347 99.261 6.72082 -26.1905 6.72082 -15.9623 GPRESSAVG: 49216500 -44.4705 -26.6882 -25.2172 -27.6986 99.0909 5.98298 -24.465 7.11222 -13.2097 TIMING: 49216500 CPU: 97624.7, 0.00923006/step Wall: 97624.7, 0.00923006/step, 2.00882 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49216500 1878.3971 10467.9131 6856.4666 85.5455 -81061.3606 283.1074 0.0000 0.0000 24484.7038 -37005.2271 311.1548 -61489.9309 -36824.4498 309.8307 -346.5261 -332.2676 350535.9589 13.1293 13.8035 LDB: ============= START OF LOAD BALANCING ============== 97630.8 LDB: ============== END OF LOAD BALANCING =============== 97630.8 LDB: =============== DONE WITH MIGRATION ================ 97630.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97631.2 LDB: Largest compute 3084 load 0.046840 is 14.2% of average load 0.329508 LDB: Average compute 0.011232 is 3.4% of average load 0.329508 LDB: TIME 97631.2 LOAD: AVG 0.329508 MAX 0.354241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97631.2 LOAD: AVG 0.329508 MAX 0.354241 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97631.2 LOAD: AVG 0.329508 MAX 0.347118 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97631.2 LDB: =============== DONE WITH MIGRATION ================ 97631.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49217000 -173.848 65.1114 -169.231 65.1114 27.3806 75.4416 -169.231 75.4416 -214.509 GPRESSURE: 49217000 -157.62 -9.15522 -167.614 145.099 48.4935 111.643 -60.6015 -13.699 -229.251 PRESSAVG: 49217000 -78.5905 25.7281 48.4564 25.7281 57.6039 44.286 48.4564 44.286 -5.60536 GPRESSAVG: 49217000 -76.5547 24.1202 48.8776 25.1345 56.5658 44.5194 49.4919 44.5284 -6.09717 TIMING: 49217000 CPU: 97629.3, 0.0092314/step Wall: 97629.3, 0.0092314/step, 2.00783 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49217000 1908.7307 10504.9313 6862.4734 90.6348 -81237.1095 638.9138 0.0000 0.0000 24471.6048 -36759.8208 310.9883 -61231.4256 -36568.1733 311.2800 -120.3256 -112.7924 349393.3268 -8.8640 -8.6954 PRESSURE: 49217500 -374.567 -194.053 -8.02092 -194.053 168.126 -217.697 -8.02092 -217.697 179.287 GPRESSURE: 49217500 -346.488 -399.615 10.7023 -131.217 255.263 -22.318 -97.2726 -130.428 115.065 PRESSAVG: 49217500 -64.0388 35.2038 -25.3499 35.2038 152.559 10.0505 -25.3499 10.0505 -26.6289 GPRESSAVG: 49217500 -64.0867 34.9516 -26.304 36.2385 152.965 11.5825 -24.3903 11.4141 -26.3047 TIMING: 49217500 CPU: 97634, 0.00930111/step Wall: 97634, 0.00930111/step, 2.0217 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49217500 1881.8583 10388.7759 6881.0744 92.3687 -81146.8921 466.4203 0.0000 0.0000 24715.4992 -36720.8952 314.0878 -61436.3945 -36540.3223 311.7963 -9.0514 7.9465 350066.7775 20.6304 20.8578 PRESSURE: 49218000 -494.667 -26.5778 -278.889 -26.5778 232.233 -70.701 -278.889 -70.701 -139.154 GPRESSURE: 49218000 -411.293 7.85268 -232.757 -67.9658 158.259 -185.513 -267.946 -26.6135 -77.9755 PRESSAVG: 49218000 -20.7192 -13.9351 -15.3905 -13.9351 87.3489 -16.8523 -15.3905 -16.8523 -4.18772 GPRESSAVG: 49218000 -18.2891 -14.0758 -15.2677 -15.2027 87.3038 -15.396 -16.8182 -15.7677 -6.48649 TIMING: 49218000 CPU: 97638.6, 0.00924061/step Wall: 97638.6, 0.00924061/step, 2.00727 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49218000 1970.8696 10522.3312 6884.6717 98.1072 -81359.4670 547.8303 0.0000 0.0000 24478.7455 -36856.9114 311.0791 -61335.6569 -36682.3634 311.7233 -133.8626 -110.3365 350410.7378 20.8140 20.8427 PRESSURE: 49218500 -493.64 -82.162 358.91 -82.162 -41.9744 -45.5389 358.91 -45.5389 -293.142 GPRESSURE: 49218500 -474.621 -281.53 240.912 -193.842 58.4136 -242.55 236.175 -178.839 -356.182 PRESSAVG: 49218500 -31.1357 11.3533 -6.54298 11.3533 28.5242 -4.14421 -6.54298 -4.14421 -14.7599 GPRESSAVG: 49218500 -30.4571 10.5373 -7.40234 10.844 29.1759 -5.09896 -2.50915 -2.76635 -14.4026 TIMING: 49218500 CPU: 97643.2, 0.00922745/step Wall: 97643.2, 0.00922745/step, 2.00313 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49218500 1980.1855 10415.5663 6832.9246 90.3295 -80904.1022 309.6150 0.0000 0.0000 24437.4015 -36838.0798 310.5537 -61275.4814 -36662.5515 312.1822 -276.2522 -257.4633 350875.4472 -5.7904 -5.2279 LDB: ============= START OF LOAD BALANCING ============== 97645.7 LDB: ============== END OF LOAD BALANCING =============== 97645.7 LDB: =============== DONE WITH MIGRATION ================ 97645.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97646 LDB: Largest compute 3083 load 0.045696 is 13.9% of average load 0.328620 LDB: Average compute 0.011221 is 3.4% of average load 0.328620 LDB: TIME 97646 LOAD: AVG 0.32862 MAX 0.354545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97646 LOAD: AVG 0.32862 MAX 0.354545 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97646 LOAD: AVG 0.32862 MAX 0.346441 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97646 LDB: =============== DONE WITH MIGRATION ================ 97646 Info: useSync: 1 useProxySync: 0 PRESSURE: 49219000 -52.6944 -103.41 91.6959 -103.41 213.277 -162.513 91.6959 -162.513 411.239 GPRESSURE: 49219000 -146.803 -9.91823 79.1281 -184.359 340.717 -120.632 -26.5049 -256.901 528.84 PRESSAVG: 49219000 -26.2951 -26.7046 -62.6619 -26.7046 11.1387 -26.7389 -62.6619 -26.7389 -11.7191 GPRESSAVG: 49219000 -27.8615 -25.7488 -62.225 -27.2904 11.438 -23.8562 -63.2981 -27.5015 -10.8621 TIMING: 49219000 CPU: 97647.8, 0.00920865/step Wall: 97647.8, 0.00920865/step, 1.99776 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49219000 1906.7259 10509.2355 6786.8443 90.1514 -81347.5691 628.8730 0.0000 0.0000 24618.3717 -36807.3674 312.8535 -61425.7391 -36624.9287 311.9376 190.6073 240.9179 349833.9562 -8.9585 -9.0952 PRESSURE: 49219500 289.119 -134.034 8.06731 -134.034 -534.481 282.253 8.06731 282.253 -606.542 GPRESSURE: 49219500 152.878 -147.818 98.7385 -213.822 -441.349 329.141 -256.995 304.646 -497.798 PRESSAVG: 49219500 13.7783 -22.3229 27.8548 -22.3229 14.7853 1.36607 27.8548 1.36607 -3.09769 GPRESSAVG: 49219500 12.5705 -23.8491 26.7504 -19.7975 14.9635 -0.262591 27.7988 1.7088 -5.31697 TIMING: 49219500 CPU: 97652.4, 0.0092378/step Wall: 97652.4, 0.0092378/step, 2.00281 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49219500 1905.4959 10510.0602 6879.1940 85.2473 -80882.5780 247.8978 0.0000 0.0000 24445.3225 -36809.3604 310.6543 -61254.6829 -36637.7204 311.5437 -283.9681 -262.0895 351023.2836 8.4886 7.4057 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 34.7698 0.268936 286.922 0.268936 498.248 -39.235 286.922 -39.235 474.62 GPRESSURE: 49220000 -51.3412 61.0835 67.2575 30.269 493.031 -188.132 113.795 -334.755 610.404 PRESSAVG: 49220000 19.7474 -15.9104 -53.7075 -15.9104 -13.5707 -39.7289 -53.7075 -39.7289 9.04906 GPRESSAVG: 49220000 18.6444 -18.0306 -53.1324 -17.4346 -14.1212 -38.092 -53.0994 -38.758 7.91468 TIMING: 49220000 CPU: 97657, 0.00927219/step Wall: 97657, 0.00927219/step, 2.00897 hours remaining, 3951.109375 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: 49220000 1885.1054 10459.7897 6796.6142 96.8809 -81251.8901 586.0598 0.0000 0.0000 24329.5079 -37097.9322 309.1826 -61427.4402 -36929.5311 310.6693 335.8793 350.6981 348419.7560 5.0753 4.1460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49220000 LDB: ============= START OF LOAD BALANCING ============== 97660.4 LDB: ============== END OF LOAD BALANCING =============== 97660.4 LDB: =============== DONE WITH MIGRATION ================ 97660.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97660.8 LDB: Largest compute 3083 load 0.047755 is 14.5% of average load 0.328831 LDB: Average compute 0.011268 is 3.4% of average load 0.328831 LDB: TIME 97660.8 LOAD: AVG 0.328831 MAX 0.35243 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97660.8 LOAD: AVG 0.328831 MAX 0.35243 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97660.8 LOAD: AVG 0.328831 MAX 0.346673 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97660.8 LDB: =============== DONE WITH MIGRATION ================ 97660.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49220500 317.809 124.346 17.6988 124.346 128.978 79.9976 17.6988 79.9976 220.243 GPRESSURE: 49220500 335.946 -27.5926 10.6918 234.525 186.658 -69.9468 -87.7592 -52.6047 257.505 PRESSAVG: 49220500 0.0705534 11.3467 5.23718 11.3467 6.08645 -17.4961 5.23718 -17.4961 12.5453 GPRESSAVG: 49220500 -0.5777 10.9467 5.44446 14.366 5.86282 -19.3271 5.43683 -16.5502 13.7907 TIMING: 49220500 CPU: 97661.7, 0.00927926/step Wall: 97661.7, 0.00927926/step, 2.00922 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49220500 1878.0097 10390.5980 6839.3427 85.9411 -81394.8798 556.6858 0.0000 0.0000 24553.7807 -37090.5219 312.0326 -61644.3026 -36902.4670 310.1474 222.3434 260.0363 349504.7362 6.2341 6.3586 PRESSURE: 49221000 125.981 -197.546 45.1505 -197.546 164.478 115.715 45.1505 115.715 64.7771 GPRESSURE: 49221000 89.1663 -263.124 53.6953 -322.584 82.1741 142.467 16.731 106.811 207.196 PRESSAVG: 49221000 4.45764 4.62472 -29.7158 4.62472 -14.8432 22.4353 -29.7158 22.4353 -7.21482 GPRESSAVG: 49221000 4.53656 2.86233 -29.736 4.39862 -15.7146 22.3873 -29.9388 20.0569 -5.67899 TIMING: 49221000 CPU: 97666.3, 0.0092922/step Wall: 97666.3, 0.0092922/step, 2.01073 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49221000 1870.4283 10429.3651 6867.4199 86.8069 -81660.0905 858.3572 0.0000 0.0000 24233.9922 -37313.7209 307.9687 -61547.7130 -37149.5645 310.2116 118.4119 126.1788 349860.7164 -5.8668 -5.6190 PRESSURE: 49221500 -320.692 -155.669 258.546 -155.669 -401.687 416.006 258.546 416.006 -276.092 GPRESSURE: 49221500 -274.521 -119.088 295.555 -107.851 -351.225 419.15 290.195 91.9542 -318.289 PRESSAVG: 49221500 -46.5089 -8.35364 -44.9579 -8.35364 53.1552 37.2506 -44.9579 37.2506 13.4754 GPRESSAVG: 49221500 -46.0964 -8.54834 -44.2066 -7.99646 54.3783 38.3661 -42.2772 37.0546 13.8177 TIMING: 49221500 CPU: 97671, 0.00923258/step Wall: 97671, 0.00923258/step, 1.99655 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49221500 1945.5491 10492.5748 6871.9424 87.2806 -80920.4119 380.8132 0.0000 0.0000 24151.2208 -36991.0310 306.9169 -61142.2518 -36805.3452 310.1517 -332.8238 -314.6784 351171.0100 6.7072 7.3665 LDB: ============= START OF LOAD BALANCING ============== 97675.3 LDB: ============== END OF LOAD BALANCING =============== 97675.3 LDB: =============== DONE WITH MIGRATION ================ 97675.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97675.6 LDB: Largest compute 3083 load 0.043189 is 13.0% of average load 0.331017 LDB: Average compute 0.011263 is 3.4% of average load 0.331017 LDB: TIME 97675.6 LOAD: AVG 0.331017 MAX 0.362087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97675.6 LOAD: AVG 0.331017 MAX 0.362087 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97675.6 LOAD: AVG 0.331017 MAX 0.348323 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97675.6 LDB: =============== DONE WITH MIGRATION ================ 97675.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49222000 -48.452 197.359 -290.144 197.359 13.7954 -355.165 -290.144 -355.165 -173.641 GPRESSURE: 49222000 119.216 42.0114 -249.349 181.596 -147.326 -290.726 -13.3531 -228.387 -179.026 PRESSAVG: 49222000 -43.3057 -17.5358 -84.5155 -17.5358 63.5746 3.36604 -84.5155 3.36604 -19.1951 GPRESSAVG: 49222000 -43.7146 -20.8557 -86.6824 -17.8847 62.4637 3.53061 -84.5903 6.42216 -20.3864 TIMING: 49222000 CPU: 97675.6, 0.00927325/step Wall: 97675.6, 0.00927325/step, 2.00405 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49222000 1969.8231 10495.4967 6868.3247 84.2030 -81473.8530 591.8665 0.0000 0.0000 24504.5067 -36959.6324 311.4065 -61464.1390 -36777.6425 309.8177 -69.4327 -69.0451 350107.4925 0.3579 -0.5458 PRESSURE: 49222500 -554.745 -243.167 381.998 -243.167 84.252 82.9274 381.998 82.9274 45.5527 GPRESSURE: 49222500 -600.4 82.0723 361.328 -328.166 94.3583 118.306 153.906 58.3736 130.833 PRESSAVG: 49222500 5.96886 -62.5959 -43.4186 -62.5959 62.4825 13.2715 -43.4186 13.2715 18.8627 GPRESSAVG: 49222500 6.51801 -60.1334 -42.6266 -62.4808 61.9752 10.4009 -42.8384 11.7725 20.069 TIMING: 49222500 CPU: 97680.2, 0.00928045/step Wall: 97680.2, 0.00928045/step, 2.00432 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49222500 1870.1569 10458.8208 6847.5807 101.3157 -81434.8606 659.3474 0.0000 0.0000 24482.8949 -37014.7441 311.1318 -61497.6390 -36839.4849 310.8265 -141.6469 -125.0693 349812.5060 29.1047 29.5207 PRESSURE: 49223000 445.633 15.9841 57.968 15.9841 -248.821 -152.984 57.968 -152.984 106.234 GPRESSURE: 49223000 329.763 51.0817 94.8915 10.8881 -231.443 -161.164 32.8065 -173.113 201.372 PRESSAVG: 49223000 -45.5675 34.8477 -21.3348 34.8477 40.635 -11.5599 -21.3348 -11.5599 26.1701 GPRESSAVG: 49223000 -45.3299 34.841 -21.1639 36.1907 39.7831 -9.30816 -22.0932 -12.1258 25.2794 TIMING: 49223000 CPU: 97684.9, 0.00929396/step Wall: 97684.9, 0.00929396/step, 2.00595 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49223000 1907.9581 10608.1662 6861.6951 85.3023 -81409.9717 474.1653 0.0000 0.0000 24415.6117 -37057.0730 310.2768 -61472.6847 -36881.8551 310.5862 101.0153 99.8974 349036.2022 7.0792 6.5776 LDB: ============= START OF LOAD BALANCING ============== 97690.1 LDB: ============== END OF LOAD BALANCING =============== 97690.1 LDB: =============== DONE WITH MIGRATION ================ 97690.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97690.5 LDB: Largest compute 3083 load 0.048865 is 14.8% of average load 0.330241 LDB: Average compute 0.011279 is 3.4% of average load 0.330241 LDB: TIME 97690.5 LOAD: AVG 0.330241 MAX 0.362549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97690.5 LOAD: AVG 0.330241 MAX 0.362549 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97690.5 LOAD: AVG 0.330241 MAX 0.347991 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97690.5 LDB: =============== DONE WITH MIGRATION ================ 97690.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49223500 -45.2216 134.575 128.965 134.575 897.749 25.4259 128.965 25.4259 598.394 GPRESSURE: 49223500 189.584 85.4139 156.275 186.437 804.109 -19.7714 15.5511 -1.54292 468.248 PRESSAVG: 49223500 1.61798 -8.69511 -7.36966 -8.69511 4.09976 29.9138 -7.36966 29.9138 -5.06461 GPRESSAVG: 49223500 2.92739 -10.9997 -6.2236 -7.15229 2.52853 32.239 -6.52624 29.6038 -5.90291 TIMING: 49223500 CPU: 97689.5, 0.0093074/step Wall: 97689.5, 0.00930739/step, 2.00755 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49223500 1835.8337 10443.0863 6843.3251 91.6164 -81717.8962 680.1738 0.0000 0.0000 24343.6002 -37480.2608 309.3616 -61823.8610 -37310.8207 309.8518 483.6406 487.3135 348575.7035 0.2177 -0.1490 PRESSURE: 49224000 230.11 -60.3038 4.54909 -60.3038 101.887 -103.676 4.54909 -103.676 -42.3391 GPRESSURE: 49224000 255.08 -119.5 -2.07049 -166.506 41.3997 10.5545 51.8213 -130.999 49.2804 PRESSAVG: 49224000 -61.2436 18.1424 -33.7347 18.1424 46.9438 16.9327 -33.7347 16.9327 17.4287 GPRESSAVG: 49224000 -61.6394 18.2098 -33.8961 18.2874 46.1436 17.7211 -32.2676 18.0377 15.9177 TIMING: 49224000 CPU: 97694.2, 0.00925735/step Wall: 97694.2, 0.00925735/step, 1.99547 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49224000 1871.6675 10555.4856 6859.2378 95.9639 -81913.8869 927.8593 0.0000 0.0000 24184.3972 -37419.2757 307.3385 -61603.6729 -37246.7813 308.8727 96.5525 115.2533 349280.1170 1.0429 0.1406 PRESSURE: 49224500 -35.949 -32.5293 -35.9151 -32.5293 297.7 200.921 -35.9151 200.921 -27.1843 GPRESSURE: 49224500 -38.1418 -88.2858 -63.5932 172.718 331.135 121.888 -207.172 199.971 -9.47206 PRESSAVG: 49224500 -20.6505 25.2077 -51.3726 25.2077 14.1982 2.57412 -51.3726 2.57412 -18.2502 GPRESSAVG: 49224500 -21.6748 25.7552 -51.5825 23.5792 16.0212 2.15703 -53.2364 3.32905 -18.2081 TIMING: 49224500 CPU: 97698.8, 0.00928012/step Wall: 97698.8, 0.00928012/step, 1.99909 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49224500 1837.9282 10429.3578 6906.5272 102.3437 -81197.6142 489.9505 0.0000 0.0000 24410.8751 -37020.6317 310.2166 -61431.5069 -36839.4136 309.3408 78.1890 94.5070 350453.3012 -8.2342 -7.9539 LDB: ============= START OF LOAD BALANCING ============== 97704.9 LDB: ============== END OF LOAD BALANCING =============== 97704.9 LDB: =============== DONE WITH MIGRATION ================ 97704.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97705.3 LDB: Largest compute 3083 load 0.046609 is 14.2% of average load 0.328530 LDB: Average compute 0.011207 is 3.4% of average load 0.328530 LDB: TIME 97705.3 LOAD: AVG 0.32853 MAX 0.351814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97705.3 LOAD: AVG 0.32853 MAX 0.351814 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97705.3 LOAD: AVG 0.32853 MAX 0.346386 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97705.3 LDB: =============== DONE WITH MIGRATION ================ 97705.3 Info: useSync: 1 useProxySync: 0 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 -40.3981 -313.24 170.55 -313.24 86.206 -198.761 170.55 -198.761 -121.212 GPRESSURE: 49225000 88.8944 -267.693 156.155 -345.893 7.97841 -110.79 179.342 -290.661 -102.374 PRESSAVG: 49225000 -27.7868 -40.6364 13.7902 -40.6364 4.57676 62.585 13.7902 62.585 25.9234 GPRESSAVG: 49225000 -28.2821 -41.4987 15.476 -39.0779 5.32081 61.7385 14.3178 63.8784 25.2692 TIMING: 49225000 CPU: 97703.4, 0.00926827/step Wall: 97703.4, 0.00926827/step, 1.99525 hours remaining, 3951.109375 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: 49225000 1939.7067 10460.0408 6862.2275 74.6471 -81741.5143 896.6390 0.0000 0.0000 24307.3288 -37200.9244 308.9007 -61508.2532 -37023.4075 309.9463 -25.1348 -1.8338 350864.7787 0.9045 0.7693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49225000 PRESSURE: 49225500 1.03057 -122.745 -127.367 -122.745 -362.56 -389.876 -127.367 -389.876 -618.987 GPRESSURE: 49225500 -72.3721 -166.833 -150.313 40.4705 -394.975 -466.824 -129.456 -389.028 -524.342 PRESSAVG: 49225500 38.6733 11.5889 30.0936 11.5889 1.87665 -16.7412 30.0936 -16.7412 1.34845 GPRESSAVG: 49225500 38.0796 10.018 29.7457 13.3214 2.9258 -17.2433 32.2703 -13.7351 0.525403 TIMING: 49225500 CPU: 97708.1, 0.00926657/step Wall: 97708.1, 0.00926657/step, 1.9936 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49225500 1902.5750 10410.6584 6946.0741 96.3505 -81023.4149 343.5748 0.0000 0.0000 24384.4566 -36939.7255 309.8808 -61324.1821 -36782.1624 309.8284 -326.8389 -330.5632 349921.5991 13.9661 13.8436 PRESSURE: 49226000 795.761 75.3662 -368.564 75.3662 262.05 -121.705 -368.564 -121.705 -133.21 GPRESSURE: 49226000 766.771 83.1722 -263.995 52.8614 284.706 -53.7245 -315.711 -209.937 -40.2939 PRESSAVG: 49226000 -5.40919 44.0094 -12.2661 44.0094 4.99185 -27.2604 -12.2661 -27.2604 7.55312 GPRESSAVG: 49226000 -3.9322 44.5075 -11.5755 45.2099 3.40788 -27.4685 -13.7928 -28.1609 8.31169 TIMING: 49226000 CPU: 97712.7, 0.00927473/step Wall: 97712.7, 0.00927473/step, 1.99407 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49226000 1873.2019 10438.2325 6921.6558 81.8051 -81559.6839 776.3389 0.0000 0.0000 24460.0826 -37008.3671 310.8419 -61468.4497 -36825.6867 310.9184 308.2001 337.0613 350603.8471 2.3786 2.5958 PRESSURE: 49226500 236.88 -327.294 -91.4077 -327.294 -132.432 119.035 -91.4077 119.035 694.18 GPRESSURE: 49226500 204.034 -223.352 4.44245 -430.068 16.1502 114.729 -1.22061 119.189 627.448 PRESSAVG: 49226500 -34.6631 -12.3573 -0.787203 -12.3573 2.53915 21.2262 -0.787203 21.2262 28.2814 GPRESSAVG: 49226500 -34.2771 -10.0846 -0.242465 -13.0956 4.10731 21.5796 -0.227952 21.18 28.0895 TIMING: 49226500 CPU: 97717.3, 0.00922447/step Wall: 97717.3, 0.00922447/step, 1.98198 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49226500 1922.0055 10455.6259 6870.0265 90.1269 -81541.6026 749.2033 0.0000 0.0000 24215.2962 -37239.3183 307.7311 -61454.6145 -37069.0428 310.1373 266.2094 282.5440 350104.0070 -1.2809 -0.6934 LDB: ============= START OF LOAD BALANCING ============== 97719.8 LDB: ============== END OF LOAD BALANCING =============== 97719.8 LDB: =============== DONE WITH MIGRATION ================ 97719.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97720.1 LDB: Largest compute 3083 load 0.044358 is 13.5% of average load 0.328713 LDB: Average compute 0.011239 is 3.4% of average load 0.328713 LDB: TIME 97720.1 LOAD: AVG 0.328713 MAX 0.354725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97720.2 LOAD: AVG 0.328713 MAX 0.354725 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97720.2 LOAD: AVG 0.328713 MAX 0.346337 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97720.2 LDB: =============== DONE WITH MIGRATION ================ 97720.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49227000 -483.915 -114.232 22.8951 -114.232 -700.023 -54.0639 22.8951 -54.0639 -409.165 GPRESSURE: 49227000 -571.192 92.4949 30.388 -228.903 -535.763 -154.875 -139.843 -0.637972 -388.423 PRESSAVG: 49227000 21.0267 11.6746 90.3577 11.6746 32.2941 76.076 90.3577 76.076 -6.54905 GPRESSAVG: 49227000 20.5229 12.2866 91.261 10.1952 31.8991 74.6552 88.5577 77.0616 -6.5374 TIMING: 49227000 CPU: 97721.9, 0.00924392/step Wall: 97721.9, 0.00924392/step, 1.98488 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49227000 1887.0962 10378.2082 6837.2660 88.7029 -81241.8220 470.8907 0.0000 0.0000 24442.7825 -37136.8756 310.6221 -61579.6581 -36966.3137 309.4420 -531.0346 -498.4597 350760.2311 15.5906 15.2949 PRESSURE: 49227500 18.0993 149.419 -21.9968 149.419 98.7445 679.685 -21.9968 679.685 166.103 GPRESSURE: 49227500 55.4242 166.877 -65.5902 -44.8729 21.5988 568.983 89.6139 536.429 265 PRESSAVG: 49227500 -2.80713 4.6705 30.7714 4.6705 19.3144 55.4875 30.7714 55.4875 8.9268 GPRESSAVG: 49227500 -3.33464 2.05752 29.349 2.9251 17.9626 55.4653 30.6379 56.0808 9.54137 TIMING: 49227500 CPU: 97726.6, 0.00924448/step Wall: 97726.6, 0.00924448/step, 1.98371 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49227500 1872.5853 10421.4616 6899.9734 91.3682 -81454.7033 643.7217 0.0000 0.0000 24335.1894 -37190.4036 309.2548 -61525.5930 -37005.6717 309.7648 94.3156 114.0078 350525.6607 8.4780 8.0564 PRESSURE: 49228000 -265.486 -94.7142 -143.712 -94.7142 -13.3996 49.4407 -143.712 49.4407 187.945 GPRESSURE: 49228000 -121.443 7.55027 -134.857 -80.776 131.887 37.0457 -224.823 -58.988 13.6268 PRESSAVG: 49228000 -25.3655 42.3588 -25.3062 42.3588 20.3441 26.0691 -25.3062 26.0691 -7.56377 GPRESSAVG: 49228000 -25.7528 45.0138 -25.267 44.4332 21.7808 25.0348 -25.1022 25.6497 -7.01482 TIMING: 49228000 CPU: 97731.2, 0.00924147/step Wall: 97731.2, 0.00924146/step, 1.98178 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49228000 1902.3985 10498.2407 6833.1037 86.9895 -81448.7881 848.1290 0.0000 0.0000 24549.7541 -36730.1727 311.9815 -61279.9268 -36551.3068 310.0492 -30.3135 8.0234 352255.8465 -4.1951 -3.6623 LDB: ============= START OF LOAD BALANCING ============== 97734.6 LDB: ============== END OF LOAD BALANCING =============== 97734.6 LDB: =============== DONE WITH MIGRATION ================ 97734.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97734.9 LDB: Largest compute 666 load 0.041701 is 12.7% of average load 0.327512 LDB: Average compute 0.011182 is 3.4% of average load 0.327512 LDB: TIME 97734.9 LOAD: AVG 0.327512 MAX 0.355097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97734.9 LOAD: AVG 0.327512 MAX 0.355097 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97734.9 LOAD: AVG 0.327512 MAX 0.345305 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97734.9 LDB: =============== DONE WITH MIGRATION ================ 97735 Info: useSync: 1 useProxySync: 0 PRESSURE: 49228500 29.3831 -54.3996 -7.08364 -54.3996 39.6382 340.061 -7.08364 340.061 -53.6943 GPRESSURE: 49228500 -16.0402 -171.002 95.8253 -258.376 90.9743 383.693 -104.223 154.499 -71.3514 PRESSAVG: 49228500 -34.2332 31.6426 -32.6405 31.6426 1.74961 12.2706 -32.6405 12.2706 -17.2054 GPRESSAVG: 49228500 -36.4 31.8129 -33.2523 32.4756 1.95666 13.7744 -30.9265 12.3744 -16.1548 TIMING: 49228500 CPU: 97735.8, 0.00930595/step Wall: 97735.8, 0.00930595/step, 1.99432 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49228500 1962.4029 10315.5833 6908.6809 81.4618 -81323.0850 656.8049 0.0000 0.0000 24356.2819 -37041.8694 309.5228 -61398.1513 -36859.1085 310.5691 5.1090 1.1942 350170.4034 -16.5630 -16.8660 PRESSURE: 49229000 317.797 -404.504 -159.385 -404.504 296.459 39.6895 -159.385 39.6895 808.825 GPRESSURE: 49229000 335.631 -405.017 -336.249 -238.089 335.241 122.584 -234.572 -64.6813 750.943 PRESSAVG: 49229000 -26.4349 7.21467 24.4633 7.21467 2.00047 24.0342 24.4633 24.0342 27.8204 GPRESSAVG: 49229000 -26.6671 8.12147 23.7722 8.49642 2.73259 23.4053 23.866 22.4629 27.2235 TIMING: 49229000 CPU: 97740.5, 0.00926956/step Wall: 97740.5, 0.00926956/step, 1.98523 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49229000 1910.0782 10436.2075 6855.7182 97.8799 -81390.7011 739.4743 0.0000 0.0000 24332.2668 -37019.0763 309.2176 -61351.3430 -36846.7502 309.9724 474.3600 473.9381 350059.9000 1.1286 1.0963 PRESSURE: 49229500 257.175 -18.4056 -129.725 -18.4056 769.701 -21.0371 -129.725 -21.0371 52.9026 GPRESSURE: 49229500 306.613 -26.4175 -60.5102 -48.286 662.788 29.78 -61.5328 -187.541 171.113 PRESSAVG: 49229500 -61.8613 -96.2616 76.0367 -96.2616 66.7815 26.8326 76.0367 26.8326 25.3128 GPRESSAVG: 49229500 -63.5752 -96.9474 74.0352 -96.2959 69.1179 29.3232 75.506 25.6141 27.3836 TIMING: 49229500 CPU: 97745.1, 0.00924034/step Wall: 97745.1, 0.00924034/step, 1.97769 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49229500 1916.4339 10610.7637 6864.2532 88.2369 -81533.4207 634.3773 0.0000 0.0000 24475.4707 -36943.8850 311.0375 -61419.3557 -36771.8081 309.6499 359.9263 380.1712 349588.3450 10.0777 10.9754 LDB: ============= START OF LOAD BALANCING ============== 97749.4 LDB: ============== END OF LOAD BALANCING =============== 97749.4 LDB: =============== DONE WITH MIGRATION ================ 97749.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97749.8 LDB: Largest compute 3083 load 0.043925 is 13.3% of average load 0.329274 LDB: Average compute 0.011243 is 3.4% of average load 0.329274 LDB: TIME 97749.8 LOAD: AVG 0.329274 MAX 0.352007 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97749.8 LOAD: AVG 0.329274 MAX 0.352007 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97749.8 LOAD: AVG 0.329274 MAX 0.347101 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97749.8 LDB: =============== DONE WITH MIGRATION ================ 97749.8 Info: useSync: 1 useProxySync: 0 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 144.047 -177.172 -101.429 -177.172 -203.615 -92.5519 -101.429 -92.5519 206.105 GPRESSURE: 49230000 139.889 -42.7804 -148.045 -244.969 -279.199 49.829 -162.073 -176.663 279.623 PRESSAVG: 49230000 -30.7773 -74.3681 11.7777 -74.3681 11.0164 -29.0745 11.7777 -29.0745 4.19868 GPRESSAVG: 49230000 -30.4994 -75.5702 12.1762 -74.9058 9.88385 -29.62 11.4074 -27.1994 4.12481 TIMING: 49230000 CPU: 97749.7, 0.00926817/step Wall: 97749.7, 0.00926817/step, 1.98236 hours remaining, 3951.109375 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: 49230000 1940.7951 10507.1025 6849.2744 94.0339 -81480.1253 577.5832 0.0000 0.0000 24490.8824 -37020.4537 311.2333 -61511.3362 -36840.6459 309.8605 48.8456 46.7711 350115.1694 -5.1874 -5.4969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49230000 PRESSURE: 49230500 145.18 262.753 62.912 262.753 154.002 -113.544 62.912 -113.544 -197.314 GPRESSURE: 49230500 332.679 80.4889 15.7849 346.924 140.833 -135.257 4.51894 22.3582 -256.075 PRESSAVG: 49230500 14.6738 -30.3341 -0.0851327 -30.3341 -27.03 3.73556 -0.0851327 3.73556 -33.5992 GPRESSAVG: 49230500 16.2164 -30.1156 1.89491 -29.8752 -26.4378 4.60105 -0.256216 3.10368 -33.0832 TIMING: 49230500 CPU: 97754.3, 0.00918857/step Wall: 97754.3, 0.00918857/step, 1.96406 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49230500 1928.1997 10477.3904 6861.8402 95.5034 -81550.2551 699.7509 0.0000 0.0000 24525.5386 -36962.0320 311.6737 -61487.5706 -36796.2952 311.1444 33.9558 72.4788 350470.3004 -15.3185 -14.4349 PRESSURE: 49231000 -339.477 52.4821 205.109 52.4821 -359.286 -115.038 205.109 -115.038 -173.232 GPRESSURE: 49231000 -276.969 122.656 210.72 53.0398 -331.972 -35.3252 141.758 -30.3861 -245.023 PRESSAVG: 49231000 28.7762 -3.66914 18.5274 -3.66914 -33.1018 5.27912 18.5274 5.27912 5.98637 GPRESSAVG: 49231000 27.1649 -4.31768 16.1203 -1.93515 -33.9926 5.47759 19.5948 5.50575 6.02181 TIMING: 49231000 CPU: 97758.9, 0.00925919/step Wall: 97758.9, 0.00925919/step, 1.97787 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49231000 1960.2211 10548.0249 6839.7430 93.3025 -81115.9007 537.1586 0.0000 0.0000 24448.2035 -36689.2471 310.6910 -61137.4507 -36515.6186 310.9959 -290.6651 -284.6547 350567.4427 0.5536 -0.2686 LDB: ============= START OF LOAD BALANCING ============== 97764.2 LDB: ============== END OF LOAD BALANCING =============== 97764.2 LDB: =============== DONE WITH MIGRATION ================ 97764.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97764.5 LDB: Largest compute 3083 load 0.043196 is 13.1% of average load 0.328522 LDB: Average compute 0.011199 is 3.4% of average load 0.328522 LDB: TIME 97764.5 LOAD: AVG 0.328522 MAX 0.352594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97764.5 LOAD: AVG 0.328522 MAX 0.352594 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97764.5 LOAD: AVG 0.328522 MAX 0.346309 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97764.5 LDB: =============== DONE WITH MIGRATION ================ 97764.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49231500 -198.813 -90.3838 -131.704 -90.3838 -788.032 -82.4458 -131.704 -82.4458 222.565 GPRESSURE: 49231500 -175.508 -136.655 -201.28 -141.461 -561.432 -58.5705 -5.20514 -108.471 46.6064 PRESSAVG: 49231500 10.8304 10.2559 10.6309 10.2559 -2.28507 20.2521 10.6309 20.2521 2.83896 GPRESSAVG: 49231500 8.30787 9.09616 13.2788 10.669 -1.98632 20.9361 9.59261 19.0792 3.7165 TIMING: 49231500 CPU: 97763.6, 0.00925268/step Wall: 97763.6, 0.00925268/step, 1.97519 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49231500 1979.0938 10358.2418 6819.1673 85.9919 -80965.8634 515.7528 0.0000 0.0000 24281.2799 -36926.3359 308.5697 -61207.6158 -36754.6759 309.8160 -254.7601 -230.1111 351140.9466 3.7948 3.3460 PRESSURE: 49232000 -293.366 214.809 0.724902 214.809 532.761 278.506 0.724902 278.506 369.669 GPRESSURE: 49232000 -143.445 270.834 -1.85272 136.09 428.405 240.643 -33.6669 390.998 410.086 PRESSAVG: 49232000 16.2424 -29.6942 -73.8322 -29.6942 -37.3838 79.4107 -73.8322 79.4107 -1.87483 GPRESSAVG: 49232000 16.6549 -31.137 -73.0178 -31.2782 -36.8429 79.2464 -74.3476 79.3822 -1.38359 TIMING: 49232000 CPU: 97768.2, 0.00922005/step Wall: 97768.2, 0.00922005/step, 1.96694 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49232000 1920.6187 10440.8087 6843.5061 79.7485 -81397.2219 701.3288 0.0000 0.0000 24420.3632 -36990.8479 310.3372 -61411.2111 -36810.6347 309.4800 203.0214 231.6819 349415.0651 -7.6721 -7.1905 PRESSURE: 49232500 -697.098 -17.7191 99.3889 -17.7191 5.8357 -327.745 99.3889 -327.745 126.653 GPRESSURE: 49232500 -473.706 -9.39085 35.2202 7.3197 -101.003 -250.476 109.705 -233.055 85.6651 PRESSAVG: 49232500 -16.6292 -16.5215 -16.0782 -16.5215 24.0939 -5.54916 -16.0782 -5.54916 15.8815 GPRESSAVG: 49232500 -18.0086 -15.4398 -15.5255 -15.9696 24.7271 -3.80428 -15.7404 -5.30923 15.0983 TIMING: 49232500 CPU: 97772.8, 0.00927492/step Wall: 97772.8, 0.00927492/step, 1.97736 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49232500 1916.4565 10447.1293 6813.3241 96.6414 -80792.6330 314.5505 0.0000 0.0000 24596.7229 -36607.8082 312.5784 -61204.5311 -36426.5278 310.9467 -188.2029 -163.0146 350906.2783 7.7821 7.2723 LDB: ============= START OF LOAD BALANCING ============== 97779 LDB: ============== END OF LOAD BALANCING =============== 97779 LDB: =============== DONE WITH MIGRATION ================ 97779 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97779.4 LDB: Largest compute 3084 load 0.044576 is 13.6% of average load 0.328750 LDB: Average compute 0.011219 is 3.4% of average load 0.328750 LDB: TIME 97779.4 LOAD: AVG 0.32875 MAX 0.360183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97779.4 LOAD: AVG 0.32875 MAX 0.360183 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97779.4 LOAD: AVG 0.32875 MAX 0.34637 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97779.4 LDB: =============== DONE WITH MIGRATION ================ 97779.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49233000 -194.326 -34.076 -113.062 -34.076 27.9319 -227.774 -113.062 -227.774 -693.129 GPRESSURE: 49233000 -161.36 68.4768 -92.073 114.105 7.32633 -118.574 -119.89 -71.6221 -642.459 PRESSAVG: 49233000 46.7433 9.95382 -9.59961 9.95382 4.30714 -6.07778 -9.59961 -6.07778 -18.9744 GPRESSAVG: 49233000 46.4406 9.98989 -11.3389 11.1488 4.87433 -9.7016 -9.72666 -4.02302 -20.2344 TIMING: 49233000 CPU: 97777.5, 0.00930065/step Wall: 97777.5, 0.00930065/step, 1.98155 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49233000 1924.7756 10379.1030 6890.3013 86.0700 -81198.0093 506.8029 0.0000 0.0000 24512.5472 -36898.4093 311.5086 -61410.9565 -36721.4466 311.7950 -286.5077 -265.4979 350668.0020 10.6920 10.3602 PRESSURE: 49233500 192.9 -185.997 -15.9386 -185.997 3.97977 181.318 -15.9386 181.318 53.0459 GPRESSURE: 49233500 164.896 -146.93 -15.6739 -134.937 40.5322 242.763 -94.1234 184.232 135.99 PRESSAVG: 49233500 15.7366 4.61124 32.3432 4.61124 -7.77529 25.4109 32.3432 25.4109 25.7 GPRESSAVG: 49233500 16.4447 5.773 29.697 2.9037 -6.2973 27.5849 31.9637 24.9501 23.7785 TIMING: 49233500 CPU: 97782.1, 0.00924162/step Wall: 97782.1, 0.00924162/step, 1.9677 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49233500 1885.2661 10518.9924 6909.7355 94.1711 -81377.5442 654.1512 0.0000 0.0000 24299.8373 -37015.3905 308.8055 -61315.2279 -36835.5781 310.5221 83.3086 113.8061 351023.0498 11.2204 11.3086 PRESSURE: 49234000 -269.467 293.201 184.423 293.201 -277.485 -342.916 184.423 -342.916 214.548 GPRESSURE: 49234000 -131.394 246.356 39.982 196.299 -164.224 -35.8183 -9.63386 -386.719 90.0924 PRESSAVG: 49234000 -16.363 -23.4942 -71.3742 -23.4942 23.7305 -48.4131 -71.3742 -48.4131 3.86863 GPRESSAVG: 49234000 -16.9674 -25.473 -70.7743 -22.7265 23.7036 -46.9304 -70.4706 -48.695 5.21628 TIMING: 49234000 CPU: 97786.7, 0.00928591/step Wall: 97786.7, 0.00928591/step, 1.97583 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49234000 1928.4214 10523.1316 6816.2773 97.8352 -81468.4269 816.6739 0.0000 0.0000 24467.5935 -36818.4939 310.9374 -61286.0874 -36640.6013 310.8121 -110.8014 -68.5084 350145.7336 3.7454 3.9841 PRESSURE: 49234500 -650.554 -118.5 422.478 -118.5 154.921 54.7067 422.478 54.7067 -351.63 GPRESSURE: 49234500 -499.312 -42.9974 503.949 83.6454 59.2459 -76.032 491.846 45.8877 -334.676 PRESSAVG: 49234500 -14.7222 -6.56327 32.2245 -6.56327 34.4728 -26.9092 32.2245 -26.9092 -5.77339 GPRESSAVG: 49234500 -12.9431 -5.3778 32.769 -7.03277 35.2125 -27.076 31.9035 -27.4364 -6.00756 TIMING: 49234500 CPU: 97791.4, 0.00935294/step Wall: 97791.4, 0.00935294/step, 1.9888 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49234500 1933.6501 10614.1832 6868.2078 96.7502 -81742.9751 612.1401 0.0000 0.0000 24395.8917 -37222.1519 310.0262 -61618.0437 -37060.2806 310.4872 -282.4208 -258.2472 350823.1798 4.6591 5.4206 LDB: ============= START OF LOAD BALANCING ============== 97793.9 LDB: ============== END OF LOAD BALANCING =============== 97793.9 LDB: =============== DONE WITH MIGRATION ================ 97793.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97794.3 LDB: Largest compute 454 load 0.044795 is 13.6% of average load 0.328288 LDB: Average compute 0.011222 is 3.4% of average load 0.328288 LDB: TIME 97794.3 LOAD: AVG 0.328288 MAX 0.370117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97794.3 LOAD: AVG 0.328288 MAX 0.370117 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97794.3 LOAD: AVG 0.328288 MAX 0.345849 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97794.3 LDB: =============== DONE WITH MIGRATION ================ 97794.3 Info: useSync: 1 useProxySync: 0 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 -673.243 -304.991 -156.243 -304.991 -658.37 22.336 -156.243 22.336 -314.012 GPRESSURE: 49235000 -623.778 -264.609 -62.1136 -329.974 -521.607 4.01464 -89.6754 -173.007 -418.645 PRESSAVG: 49235000 -10.7523 16.4299 -80.8889 16.4299 -8.01031 -26.4299 -80.8889 -26.4299 31.3817 GPRESSAVG: 49235000 -10.6764 16.8853 -80.5895 16.7882 -8.52574 -23.4981 -81.7777 -25.8129 32.1298 TIMING: 49235000 CPU: 97796.1, 0.00929307/step Wall: 97796.1, 0.00929307/step, 1.97478 hours remaining, 3951.109375 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: 49235000 1902.5477 10457.8295 6838.6299 92.7433 -81335.3959 360.9136 0.0000 0.0000 24267.7400 -37414.9918 308.3976 -61682.7318 -37236.8153 309.2860 -548.5417 -521.3432 351012.9299 4.2064 4.3092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49235000 PRESSURE: 49235500 -482.367 230.41 -197.582 230.41 60.3486 -147.673 -197.582 -147.673 379.523 GPRESSURE: 49235500 -451.184 148.934 -96.8803 -14.6695 126.357 -174.841 -195.779 -99.4759 396.196 PRESSAVG: 49235500 -88.1353 -18.8111 -53.3641 -18.8111 53.4389 -39.5982 -53.3641 -39.5982 -17.3683 GPRESSAVG: 49235500 -88.5104 -20.108 -53.099 -20.4675 53.7272 -41.5847 -53.4033 -38.4048 -16.2678 TIMING: 49235500 CPU: 97800.7, 0.00922598/step Wall: 97800.7, 0.00922598/step, 1.95924 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49235500 1891.9977 10402.1219 6861.0975 90.6114 -81634.3225 708.8821 0.0000 0.0000 24542.2009 -37137.4111 311.8855 -61679.6119 -36954.5698 309.1783 -14.1651 23.7897 350600.8956 -17.3549 -17.0170 PRESSURE: 49236000 218.899 253.605 -141.399 253.605 -52.101 36.2314 -141.399 36.2314 628.899 GPRESSURE: 49236000 212.149 193.167 -100.151 205.575 81.4347 74.1102 -52.6252 -110.91 576.853 PRESSAVG: 49236000 -31.9192 -7.35718 -13.373 -7.35718 -32.992 -25.6295 -13.373 -25.6295 5.34451 GPRESSAVG: 49236000 -30.4727 -6.16965 -13.6192 -6.28939 -32.9885 -24.3499 -13.115 -26.8527 6.68586 TIMING: 49236000 CPU: 97805.3, 0.00927932/step Wall: 97805.3, 0.00927932/step, 1.96928 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49236000 1886.7682 10384.5375 6847.2800 102.1614 -81619.0747 737.5834 0.0000 0.0000 24342.6003 -37318.1439 309.3489 -61660.7441 -37144.7699 309.5228 265.2321 290.1456 349191.9474 -19.8556 -18.9251 LDB: ============= START OF LOAD BALANCING ============== 97808.7 LDB: ============== END OF LOAD BALANCING =============== 97808.7 LDB: =============== DONE WITH MIGRATION ================ 97808.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97809.1 LDB: Largest compute 454 load 0.046175 is 14.0% of average load 0.329981 LDB: Average compute 0.011261 is 3.4% of average load 0.329981 LDB: TIME 97809.1 LOAD: AVG 0.329981 MAX 0.356188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97809.1 LOAD: AVG 0.329981 MAX 0.356188 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97809.1 LOAD: AVG 0.329981 MAX 0.347902 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97809.1 LDB: =============== DONE WITH MIGRATION ================ 97809.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49236500 -1107.32 363.603 -289.924 363.603 27.8148 -28.1935 -289.924 -28.1935 -52.3809 GPRESSURE: 49236500 -936.575 163.249 -147.562 122.917 67.9655 -0.651352 -197.963 -79.6998 -113.948 PRESSAVG: 49236500 8.58325 -10.9279 48.2196 -10.9279 14.419 -8.51367 48.2196 -8.51367 15.2727 GPRESSAVG: 49236500 8.00682 -10.4463 48.7047 -11.7476 14.8229 -9.2089 44.6711 -6.52321 14.0132 TIMING: 49236500 CPU: 97810, 0.00929527/step Wall: 97810, 0.00929527/step, 1.97137 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49236500 1877.8189 10486.0341 6900.1223 100.0149 -81293.3000 456.9743 0.0000 0.0000 24379.1234 -37093.2122 309.8131 -61472.3355 -36910.6119 309.6136 -377.2964 -327.5190 350687.5651 12.7583 12.2810 PRESSURE: 49237000 327.975 -154.287 70.6405 -154.287 168.782 82.0996 70.6405 82.0996 246.215 GPRESSURE: 49237000 343.98 -8.71484 -195.283 -81.6563 146.868 -56.7675 48.4846 144.699 318.521 PRESSAVG: 49237000 20.4898 -6.90302 -44.3846 -6.90302 0.448182 -19.0474 -44.3846 -19.0474 -1.1333 GPRESSAVG: 49237000 20.4124 -6.4385 -44.3769 -7.40624 -1.25483 -18.7281 -44.2136 -20.5371 -1.74704 TIMING: 49237000 CPU: 97814.6, 0.00931071/step Wall: 97814.6, 0.00931071/step, 1.97335 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49237000 1895.8310 10471.2643 6915.4726 83.3576 -81270.2210 464.3348 0.0000 0.0000 24414.0676 -37025.8931 310.2571 -61439.9607 -36840.0901 309.5537 247.6574 269.7894 350163.1604 6.6016 5.8035 PRESSURE: 49237500 -589.246 -320.178 155.876 -320.178 -436.494 -172.967 155.876 -172.967 -36.4038 GPRESSURE: 49237500 -567.201 -357.306 183.292 -421.839 -442.485 -223.735 110.662 -126.485 9.66757 PRESSAVG: 49237500 42.5382 -6.26385 -70.418 -6.26385 27.1977 28.5613 -70.418 28.5613 -2.04809 GPRESSAVG: 49237500 44.199 -4.31498 -70.481 -7.18368 25.4049 29.807 -68.5753 26.5169 -1.51087 TIMING: 49237500 CPU: 97819.3, 0.00929593/step Wall: 97819.3, 0.00929593/step, 1.96893 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49237500 1929.6430 10492.7926 6947.2477 81.4780 -81425.0589 644.3635 0.0000 0.0000 24396.3057 -36933.2285 310.0314 -61329.5342 -36756.4211 310.2894 -354.0479 -333.3393 349912.0142 22.5626 22.6977 LDB: ============= START OF LOAD BALANCING ============== 97823.6 LDB: ============== END OF LOAD BALANCING =============== 97823.6 LDB: =============== DONE WITH MIGRATION ================ 97823.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97824 LDB: Largest compute 454 load 0.044297 is 13.4% of average load 0.329517 LDB: Average compute 0.011233 is 3.4% of average load 0.329517 LDB: TIME 97824 LOAD: AVG 0.329517 MAX 0.358064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97824 LOAD: AVG 0.329517 MAX 0.358064 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97824 LOAD: AVG 0.329517 MAX 0.347191 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97824 LDB: =============== DONE WITH MIGRATION ================ 97824 Info: useSync: 1 useProxySync: 0 PRESSURE: 49238000 -342.31 102.704 -261.426 102.704 -178.925 -114.625 -261.426 -114.625 391.214 GPRESSURE: 49238000 -263.744 200.409 -237.519 46.4241 -253.049 -79.2141 -288.51 -45.955 424.739 PRESSAVG: 49238000 -32.0528 18.0782 -13.5413 18.0782 57.2997 -21.1014 -13.5413 -21.1014 1.53704 GPRESSAVG: 49238000 -32.7551 20.1766 -13.8502 17.5351 56.9364 -21.9873 -13.8345 -19.7312 2.1275 TIMING: 49238000 CPU: 97823.9, 0.00933839/step Wall: 97823.9, 0.00933838/step, 1.97662 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49238000 1902.5364 10414.9523 6911.2755 87.3757 -81163.0501 494.1558 0.0000 0.0000 24510.2629 -36842.4915 311.4796 -61352.7544 -36666.0600 310.2214 -43.3404 -30.6846 352469.1096 8.9280 8.7696 PRESSURE: 49238500 455.846 -536.726 -43.0873 -536.726 441.277 282.428 -43.0873 282.428 563.675 GPRESSURE: 49238500 487.94 -484.434 -25.9645 -496.658 575.399 169.665 -225.05 276.816 532.556 PRESSAVG: 49238500 -32.6539 34.0155 -2.16437 34.0155 -9.61751 -30.433 -2.16437 -30.433 42.7941 GPRESSAVG: 49238500 -34.0264 33.127 -4.91062 36.2542 -9.57783 -30.1947 -3.57987 -30.5315 42.9945 TIMING: 49238500 CPU: 97828.6, 0.0093214/step Wall: 97828.6, 0.0093214/step, 1.97173 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49238500 1969.7438 10253.1759 6945.3404 93.5030 -81722.1425 882.6082 0.0000 0.0000 24483.8483 -37093.9229 311.1439 -61577.7712 -36914.4786 310.0214 486.9326 531.9653 350612.8861 0.1742 -0.2032 PRESSURE: 49239000 178.629 -217.364 -26.5119 -217.364 -202.802 -146.417 -26.5119 -146.417 329.537 GPRESSURE: 49239000 181.373 -257.938 -108.943 -196.364 4.18134 -307.555 -81.9415 -121.622 178.606 PRESSAVG: 49239000 12.6349 -8.03543 -5.20629 -8.03543 -30.8094 7.05257 -5.20629 7.05257 -7.93466 GPRESSAVG: 49239000 13.8546 -7.13062 -4.93376 -10.6037 -31.3125 8.26297 -4.16876 5.53564 -9.03763 TIMING: 49239000 CPU: 97833.3, 0.00938334/step Wall: 97833.3, 0.00938334/step, 1.98353 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49239000 1895.5937 10462.6580 6877.1824 97.7436 -81341.9327 638.1284 0.0000 0.0000 24381.8088 -36988.8180 309.8472 -61370.6268 -36807.7402 310.4687 101.7881 121.3866 350489.1226 -8.7030 -8.8319 LDB: ============= START OF LOAD BALANCING ============== 97838.5 LDB: ============== END OF LOAD BALANCING =============== 97838.5 LDB: =============== DONE WITH MIGRATION ================ 97838.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97838.9 LDB: Largest compute 454 load 0.044837 is 13.6% of average load 0.329030 LDB: Average compute 0.011260 is 3.4% of average load 0.329030 LDB: TIME 97838.9 LOAD: AVG 0.32903 MAX 0.354833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97838.9 LOAD: AVG 0.32903 MAX 0.354833 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97838.9 LOAD: AVG 0.32903 MAX 0.346631 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97838.9 LDB: =============== DONE WITH MIGRATION ================ 97838.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49239500 197.372 -16.689 -251.338 -16.689 415.86 -122.535 -251.338 -122.535 406.42 GPRESSURE: 49239500 310.309 78.6814 -190.05 -16.041 450.413 -300.3 -269.432 -129.277 346.966 PRESSAVG: 49239500 71.6813 -16.4434 -1.45529 -16.4434 10.1622 -5.79202 -1.45529 -5.79202 -19.3356 GPRESSAVG: 49239500 72.4767 -16.8515 -1.72711 -13.1417 8.64196 -7.53859 -1.39143 -4.42854 -20.8539 TIMING: 49239500 CPU: 97838, 0.00935352/step Wall: 97838, 0.00935352/step, 1.97593 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49239500 1887.6581 10293.9384 6861.7559 84.9710 -81618.5150 720.0460 0.0000 0.0000 24493.8858 -37276.2598 311.2715 -61770.1456 -37100.6780 310.2879 339.8844 369.2295 349079.9695 20.8360 20.0882 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 -181.68 -32.9192 130.597 -32.9192 143.412 -306.139 130.597 -306.139 -78.4803 GPRESSURE: 49240000 -99.2509 -90.3202 -66.3047 142.491 46.3837 -276.475 181.946 -239.979 -27.1805 PRESSAVG: 49240000 41.8506 -7.43848 2.24515 -7.43848 -2.28435 -3.42488 2.24515 -3.42488 -19.7369 GPRESSAVG: 49240000 41.4167 -7.44582 2.31265 -8.63453 -2.94452 -3.67931 3.8967 -2.89402 -20.0961 TIMING: 49240000 CPU: 97842.6, 0.00927935/step Wall: 97842.6, 0.00927935/step, 1.95897 hours remaining, 3951.109375 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: 49240000 1909.4027 10352.0939 6840.2253 87.5580 -81615.1288 622.5317 0.0000 0.0000 24431.3235 -37371.9936 310.4764 -61803.3171 -37189.5110 310.2768 -38.9161 -26.6826 350986.1261 6.6098 6.1254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49240000 PRESSURE: 49240500 -16.029 134.039 -27.5875 134.039 103.168 93.4805 -27.5875 93.4805 477.712 GPRESSURE: 49240500 86.1686 239.927 67.8865 148.011 50.7605 185.512 60.7403 131.969 510.794 PRESSAVG: 49240500 -32.9099 22.014 4.84987 22.014 42.8776 -12.6484 4.84987 -12.6484 12.1238 GPRESSAVG: 49240500 -31.8525 23.8601 3.99223 19.1893 44.3032 -12.1564 3.49401 -11.9786 9.9999 TIMING: 49240500 CPU: 97847.3, 0.0093173/step Wall: 97847.3, 0.0093173/step, 1.96569 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49240500 1877.6639 10441.9561 6953.6851 83.7277 -81805.2204 729.1792 0.0000 0.0000 24315.1658 -37403.8426 309.0003 -61719.0084 -37225.8155 308.8070 188.2835 215.9077 349804.1514 7.3639 7.4836 LDB: ============= START OF LOAD BALANCING ============== 97853.5 LDB: ============== END OF LOAD BALANCING =============== 97853.5 LDB: =============== DONE WITH MIGRATION ================ 97853.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97853.8 LDB: Largest compute 454 load 0.044282 is 13.4% of average load 0.329779 LDB: Average compute 0.011247 is 3.4% of average load 0.329779 LDB: TIME 97853.8 LOAD: AVG 0.329779 MAX 0.355884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97853.8 LOAD: AVG 0.329779 MAX 0.355884 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97853.8 LOAD: AVG 0.329779 MAX 0.346973 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97853.8 LDB: =============== DONE WITH MIGRATION ================ 97853.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49241000 -406.298 248.815 -123.514 248.815 299.405 -46.2523 -123.514 -46.2523 -54.3974 GPRESSURE: 49241000 -109.244 335.65 -69.7164 70.4417 180.055 -0.218267 -376.667 35.864 -222.188 PRESSAVG: 49241000 -34.9744 20.8085 -20.8431 20.8085 63.2642 -66.8895 -20.8431 -66.8895 -0.888115 GPRESSAVG: 49241000 -33.4378 21.1643 -21.3728 21.5259 62.6645 -68.467 -21.0788 -66.3543 -2.49368 TIMING: 49241000 CPU: 97851.9, 0.00934637/step Wall: 97851.9, 0.00934637/step, 1.97053 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49241000 1966.0812 10424.7324 6876.3768 93.2608 -81662.0997 776.5664 0.0000 0.0000 24313.2734 -37211.8088 308.9762 -61525.0822 -37045.4625 308.4641 -53.7636 -50.4587 349328.4044 9.1339 8.9110 PRESSURE: 49241500 -307.614 82.8828 -5.10974 82.8828 6.78694 -443.087 -5.10974 -443.087 5.81759 GPRESSURE: 49241500 -299.837 96.5701 -141.518 138.358 -54.8137 -438.972 110.569 -243.713 75.899 PRESSAVG: 49241500 -9.96232 -4.26112 -16.6488 -4.26112 44.8221 -15.8655 -16.6488 -15.8655 3.7645 GPRESSAVG: 49241500 -11.7618 -6.70207 -18.2316 -4.40304 44.9153 -16.5551 -15.7171 -15.9106 4.26769 TIMING: 49241500 CPU: 97856.6, 0.00924635/step Wall: 97856.6, 0.00924635/step, 1.94816 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49241500 1891.9217 10446.9812 6869.7487 93.3539 -81353.4010 641.8361 0.0000 0.0000 24431.2122 -36978.3473 310.4750 -61409.5594 -36805.0798 309.6965 -98.3366 -92.9173 350504.4023 12.8748 12.4737 PRESSURE: 49242000 -396.957 -213.437 -67.2272 -213.437 207.21 -13.9873 -67.2272 -13.9873 -124.294 GPRESSURE: 49242000 -340.066 -200.974 -25.0845 -197.81 335 11.2841 -38.8405 60.0358 -268.999 PRESSAVG: 49242000 -18.8144 -11.3409 -18.6818 -11.3409 -3.09457 -61.8943 -18.6818 -61.8943 -2.78272 GPRESSAVG: 49242000 -17.4709 -13.1628 -19.6033 -12.3063 -3.22596 -60.5338 -18.783 -61.3877 -2.91931 TIMING: 49242000 CPU: 97861.2, 0.00923535/step Wall: 97861.2, 0.00923535/step, 1.94455 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49242000 1851.3113 10424.5990 6927.5777 76.1262 -81243.4357 510.6352 0.0000 0.0000 24453.4224 -36999.7638 310.7573 -61453.1863 -36817.6659 310.8665 -104.6803 -91.3550 350920.7478 -8.2306 -7.8721 PRESSURE: 49242500 728.858 51.6129 -123.737 51.6129 742.231 -160.512 -123.737 -160.512 179.576 GPRESSURE: 49242500 746.823 30.6276 -24.5756 141.741 733.516 -285.071 -247.124 92.7393 187.13 PRESSAVG: 49242500 -26.1219 -46.8385 -8.5255 -46.8385 69.0797 22.459 -8.5255 22.459 9.41221 GPRESSAVG: 49242500 -25.7214 -49.3265 -9.12501 -46.4113 67.9168 20.0326 -9.37523 22.1499 9.41401 TIMING: 49242500 CPU: 97865.8, 0.00922479/step Wall: 97865.8, 0.00922478/step, 1.94105 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49242500 1917.9774 10461.3354 6858.3487 94.8121 -81881.3074 995.9829 0.0000 0.0000 24487.0180 -37065.8330 311.1842 -61552.8509 -36893.8537 309.9534 550.2217 555.8230 351050.0667 17.4567 17.2031 LDB: ============= START OF LOAD BALANCING ============== 97868.2 LDB: ============== END OF LOAD BALANCING =============== 97868.2 LDB: =============== DONE WITH MIGRATION ================ 97868.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97868.6 LDB: Largest compute 3083 load 0.045740 is 13.9% of average load 0.328479 LDB: Average compute 0.011204 is 3.4% of average load 0.328479 LDB: TIME 97868.6 LOAD: AVG 0.328479 MAX 0.354028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97868.6 LOAD: AVG 0.328479 MAX 0.354028 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97868.6 LOAD: AVG 0.328479 MAX 0.345847 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97868.6 LDB: =============== DONE WITH MIGRATION ================ 97868.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49243000 -280.054 -151.342 16.8139 -151.342 -111.529 128.008 16.8139 128.008 -78.389 GPRESSURE: 49243000 -280.165 -184.441 -68.3395 -107.705 -48.8593 238.395 14.913 113.441 -52.6936 PRESSAVG: 49243000 19.1391 -19.9769 18.1552 -19.9769 14.9681 -11.0965 18.1552 -11.0965 7.40984 GPRESSAVG: 49243000 18.6729 -19.0776 19.0335 -20.7618 15.0939 -10.9825 17.3459 -10.9698 7.23873 TIMING: 49243000 CPU: 97870.4, 0.00924349/step Wall: 97870.4, 0.00924349/step, 1.9437 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49243000 1940.3423 10378.8683 6907.6158 85.1820 -81760.6170 720.3563 0.0000 0.0000 24240.5376 -37487.7146 308.0519 -61728.2522 -37309.1807 309.4281 -156.6575 -127.2394 350373.8726 13.8390 13.6685 PRESSURE: 49243500 457.143 -47.3762 154.093 -47.3762 86.6612 -174.701 154.093 -174.701 857.988 GPRESSURE: 49243500 515.743 8.89665 124.043 74.8957 72.1285 -233.597 -34.5579 -94.6296 843.843 PRESSAVG: 49243500 32.6276 12.0172 35.3639 12.0172 -9.25255 9.21422 35.3639 9.21422 11.2028 GPRESSAVG: 49243500 31.1076 12.4167 35.1086 10.7003 -8.93486 9.81716 36.7984 9.1665 10.7165 TIMING: 49243500 CPU: 97875, 0.00925309/step Wall: 97875, 0.00925309/step, 1.94443 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49243500 1852.7022 10409.6353 6884.6612 80.2350 -81416.5880 671.7822 0.0000 0.0000 24438.3064 -37079.2657 310.5652 -61517.5721 -36896.4899 309.6112 467.2641 477.2381 350508.0725 11.5259 10.9631 PRESSURE: 49244000 -276.286 155.918 -101.193 155.918 -25.1038 140.289 -101.193 140.289 -206.012 GPRESSURE: 49244000 -150.244 252.479 -47.5205 14.8117 -113.733 205.01 -19.4219 33.7247 -146.623 PRESSAVG: 49244000 16.7733 10.8906 33.1182 10.8906 -43.4231 62.4549 33.1182 62.4549 25.0008 GPRESSAVG: 49244000 17.9088 11.3264 31.8378 8.17924 -43.2972 61.6619 33.4243 63.0211 25.6524 TIMING: 49244000 CPU: 97879.7, 0.0092446/step Wall: 97879.7, 0.00924459/step, 1.94136 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49244000 1904.0363 10484.7484 6898.2565 88.8915 -81321.1709 578.7183 0.0000 0.0000 24194.1081 -37172.4118 307.4619 -61366.5199 -36992.1295 309.2570 -169.1338 -136.8668 350484.2264 -0.5497 0.0880 LDB: ============= START OF LOAD BALANCING ============== 97883 LDB: ============== END OF LOAD BALANCING =============== 97883 LDB: =============== DONE WITH MIGRATION ================ 97883 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97883.4 LDB: Largest compute 3084 load 0.048847 is 14.8% of average load 0.330078 LDB: Average compute 0.011240 is 3.4% of average load 0.330078 LDB: TIME 97883.4 LOAD: AVG 0.330078 MAX 0.349696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97883.4 LOAD: AVG 0.330078 MAX 0.349696 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97883.4 LOAD: AVG 0.330078 MAX 0.347152 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97883.4 LDB: =============== DONE WITH MIGRATION ================ 97883.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49244500 102.694 -96.6202 210.029 -96.6202 -650.839 314.089 210.029 314.089 51.1518 GPRESSURE: 49244500 58.9671 10.3548 77.7857 -131.22 -596.563 284.05 265.416 137.04 99.4093 PRESSAVG: 49244500 104.131 87.9435 -60.2031 87.9435 -95.1962 -1.35883 -60.2031 -1.35883 18.8192 GPRESSAVG: 49244500 102.019 88.601 -60.765 88.6915 -94.9174 -0.953456 -60.5481 -1.03134 19.2247 TIMING: 49244500 CPU: 97884.3, 0.00927217/step Wall: 97884.3, 0.00927217/step, 1.94587 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49244500 1913.9677 10338.1790 6867.8302 81.9720 -81240.4958 433.1886 0.0000 0.0000 24538.1578 -37067.2004 311.8341 -61605.3582 -36901.3482 310.2108 -165.6645 -146.0621 349676.4849 9.2513 8.7756 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 106.787 -473.76 174.814 -473.76 366.874 38.1551 174.814 38.1551 -150.238 GPRESSURE: 49245000 138.908 -471.095 151.301 -339.489 335.826 -47.331 -45.0672 -144.302 -141.93 PRESSAVG: 49245000 28.2166 41.3784 6.17801 41.3784 -57.6816 -23.1167 6.17801 -23.1167 5.0451 GPRESSAVG: 49245000 28.4191 41.6592 6.3835 40.6756 -55.9693 -23.5111 8.2729 -24.4063 4.82342 TIMING: 49245000 CPU: 97888.9, 0.00929313/step Wall: 97888.9, 0.00929313/step, 1.94897 hours remaining, 3951.109375 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: 49245000 1923.4387 10439.0630 6893.1571 95.6839 -81082.7171 467.1395 0.0000 0.0000 24416.3373 -36847.8975 310.2860 -61264.2348 -36672.3525 311.1553 107.8077 110.9346 349323.1243 -8.1400 -7.5756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49245000 PRESSURE: 49245500 -400.198 224.023 29.0328 224.023 2.69989 -181.415 29.0328 -181.415 -545.454 GPRESSURE: 49245500 -324.874 209.407 17.4311 228.829 4.94921 -130.086 116.653 -350.675 -596.665 PRESSAVG: 49245500 98.4148 52.3446 79.6247 52.3446 -10.799 -49.4328 79.6247 -49.4328 -23.8485 GPRESSAVG: 49245500 97.8514 53.7688 79.6613 51.691 -11.2925 -49.6499 79.5183 -47.1041 -23.7555 TIMING: 49245500 CPU: 97893.6, 0.00924018/step Wall: 97893.6, 0.00924017/step, 1.93659 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49245500 1942.7357 10473.5517 6852.6259 99.8359 -81293.0842 654.1956 0.0000 0.0000 24403.7852 -36866.3541 310.1265 -61270.1393 -36678.3699 311.5781 -314.3177 -305.5299 351198.1175 21.2558 20.9345 LDB: ============= START OF LOAD BALANCING ============== 97897.9 LDB: ============== END OF LOAD BALANCING =============== 97897.9 LDB: =============== DONE WITH MIGRATION ================ 97897.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97898.2 LDB: Largest compute 3083 load 0.043816 is 13.3% of average load 0.330223 LDB: Average compute 0.011239 is 3.4% of average load 0.330223 LDB: TIME 97898.2 LOAD: AVG 0.330223 MAX 0.353668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97898.2 LOAD: AVG 0.330223 MAX 0.353668 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97898.2 LOAD: AVG 0.330223 MAX 0.347466 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97898.2 LDB: =============== DONE WITH MIGRATION ================ 97898.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49246000 -281.275 -216.089 -192.082 -216.089 384.504 -312.991 -192.082 -312.991 2.00555 GPRESSURE: 49246000 -143.557 -131.785 -128.819 -155.848 322.181 -275.012 -125.17 -118.489 -17.8308 PRESSAVG: 49246000 -3.2541 -58.4726 3.33132 -58.4726 13.112 -82.8802 3.33132 -82.8802 1.12518 GPRESSAVG: 49246000 -4.60262 -59.4521 3.06862 -58.9218 12.6956 -81.9223 2.63999 -83.3931 0.632072 TIMING: 49246000 CPU: 97898.2, 0.00922718/step Wall: 97898.2, 0.00922718/step, 1.93258 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49246000 1942.7978 10420.9433 6846.4434 95.6054 -81345.5825 681.4032 0.0000 0.0000 24561.2096 -36797.1798 312.1270 -61358.3894 -36617.5964 311.4278 35.0781 53.5980 350959.9111 3.6610 2.9084 PRESSURE: 49246500 -15.2003 334.253 -10.1567 334.253 -451.929 -269.9 -10.1567 -269.9 1.04112 GPRESSURE: 49246500 -55.7786 264.934 -79.3095 173.281 -424.34 -246.218 132.091 -76.2381 32.1505 PRESSAVG: 49246500 -5.69377 9.57524 -7.93158 9.57524 17.4797 -36.8966 -7.93158 -36.8966 1.58535 GPRESSAVG: 49246500 -6.37647 8.63117 -7.31464 10.4153 19.581 -36.6313 -7.95491 -37.1086 -0.13222 TIMING: 49246500 CPU: 97902.8, 0.00918291/step Wall: 97902.8, 0.00918291/step, 1.92203 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49246500 1912.6921 10476.8106 6800.1397 76.1007 -81360.3993 667.4259 0.0000 0.0000 24350.6000 -37076.6303 309.4506 -61427.2304 -36906.1474 310.6510 -155.3626 -149.3228 349816.4445 4.4571 4.3574 PRESSURE: 49247000 -164.64 118.447 74.6709 118.447 -346.044 -101.579 74.6709 -101.579 125.437 GPRESSURE: 49247000 -255.436 125.236 134.661 169.236 -232.499 -71.7688 34.0938 83.7779 235.913 PRESSAVG: 49247000 -43.3248 28.9127 -26.357 28.9127 39.8486 -93.5059 -26.357 -93.5059 24.2471 GPRESSAVG: 49247000 -42.7754 28.2773 -25.6625 28.5093 39.4333 -93.7089 -26.4055 -92.6458 24.6482 TIMING: 49247000 CPU: 97907.4, 0.00925613/step Wall: 97907.4, 0.00925613/step, 1.93607 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49247000 1867.7674 10398.0857 6870.4361 87.5204 -81544.8055 611.1744 0.0000 0.0000 24747.1578 -36962.6637 314.4901 -61709.8215 -36777.9504 310.2532 -128.4158 -84.0070 349396.2157 6.9237 7.1021 LDB: ============= START OF LOAD BALANCING ============== 97912.6 LDB: ============== END OF LOAD BALANCING =============== 97912.6 LDB: =============== DONE WITH MIGRATION ================ 97912.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97913 LDB: Largest compute 3084 load 0.042648 is 12.9% of average load 0.330156 LDB: Average compute 0.011280 is 3.4% of average load 0.330156 LDB: TIME 97913 LOAD: AVG 0.330156 MAX 0.354635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97913 LOAD: AVG 0.330156 MAX 0.354635 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97913 LOAD: AVG 0.330156 MAX 0.347817 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97913 LDB: =============== DONE WITH MIGRATION ================ 97913 Info: useSync: 1 useProxySync: 0 PRESSURE: 49247500 58.3041 103.271 158.577 103.271 -324.985 99.7818 158.577 99.7818 268.424 GPRESSURE: 49247500 86.8291 -78.5595 250.126 163.473 -220.65 132.019 317.487 15.8297 188.01 PRESSAVG: 49247500 -22.4031 11.6342 -2.60943 11.6342 69.3993 -56.2155 -2.60943 -56.2155 20.9193 GPRESSAVG: 49247500 -20.7556 9.107 -0.453872 11.2643 71.0613 -55.7961 -4.75191 -57.5816 21.7328 TIMING: 49247500 CPU: 97912, 0.00931895/step Wall: 97912, 0.00931895/step, 1.94792 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49247500 1915.0143 10493.7709 6838.0809 96.1119 -81209.6457 498.5714 0.0000 0.0000 24513.2899 -36854.8064 311.5181 -61368.0963 -36676.8151 310.8418 0.5809 18.0629 350857.1748 22.6385 24.0128 PRESSURE: 49248000 -372.374 -96.241 14.1914 -96.241 273.435 -250.793 14.1914 -250.793 -433.003 GPRESSURE: 49248000 -277.774 -146.212 -18.2862 7.61973 201.198 -77.552 148.087 -71.6443 -430.585 PRESSAVG: 49248000 56.8962 -10.7663 -28.5401 -10.7663 22.7609 22.6851 -28.5401 22.6851 0.599554 GPRESSAVG: 49248000 56.2555 -11.1586 -29.7604 -10.7379 22.5769 22.1709 -27.4085 24.2254 0.234279 TIMING: 49248000 CPU: 97916.7, 0.0092344/step Wall: 97916.7, 0.0092344/step, 1.92896 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49248000 1874.8081 10400.9779 6849.0807 93.1293 -81673.7332 827.0270 0.0000 0.0000 24440.2482 -37188.4620 310.5899 -61628.7102 -37001.4301 310.7770 -177.3139 -169.0540 350361.6757 26.7522 26.3555 PRESSURE: 49248500 -554.611 -38.6921 -139.215 -38.6921 -61.6626 207.68 -139.215 207.68 -11.9472 GPRESSURE: 49248500 -350.976 102.788 -14.3303 -53.6457 -84.1216 108.629 -202.577 378.919 -164.368 PRESSAVG: 49248500 -25.8865 9.34165 25.5814 9.34165 -0.121003 -70.5353 25.5814 -70.5353 -23.9553 GPRESSAVG: 49248500 -25.7587 8.23789 24.5746 10.5211 0.545945 -69.7854 24.9651 -71.2954 -23.264 TIMING: 49248500 CPU: 97921.3, 0.00917479/step Wall: 97921.3, 0.00917479/step, 1.91524 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49248500 1921.8194 10293.2898 6872.0543 87.2551 -81415.0054 563.0777 0.0000 0.0000 24457.5640 -37219.9452 310.8099 -61677.5092 -37035.3644 310.0825 -209.4068 -199.8221 350277.1120 -16.6543 -16.1589 LDB: ============= START OF LOAD BALANCING ============== 97927.4 LDB: ============== END OF LOAD BALANCING =============== 97927.4 LDB: =============== DONE WITH MIGRATION ================ 97927.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97927.8 LDB: Largest compute 3084 load 0.046088 is 14.0% of average load 0.328257 LDB: Average compute 0.011227 is 3.4% of average load 0.328257 LDB: TIME 97927.8 LOAD: AVG 0.328257 MAX 0.357357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97927.8 LOAD: AVG 0.328257 MAX 0.357357 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97927.8 LOAD: AVG 0.328257 MAX 0.345709 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97927.8 LDB: =============== DONE WITH MIGRATION ================ 97927.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49249000 -324.999 -79.1277 121.359 -79.1277 -490.486 -255.898 121.359 -255.898 505.081 GPRESSURE: 49249000 -359.271 -13.5147 66.1281 -211.555 -383.484 -237.895 -33.6993 -66.6011 468.546 PRESSAVG: 49249000 -7.85073 66.7261 5.03638 66.7261 -6.30567 -20.0695 5.03638 -20.0695 3.44858 GPRESSAVG: 49249000 -8.0368 66.5588 4.80184 65.8015 -7.72795 -21.1594 2.78967 -20.1387 3.11177 TIMING: 49249000 CPU: 97925.9, 0.00924256/step Wall: 97925.9, 0.00924256/step, 1.9281 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49249000 1901.5942 10305.4985 6797.6831 87.5152 -81524.1587 569.5006 0.0000 0.0000 24497.3909 -37364.9762 311.3160 -61862.3670 -37188.5892 309.4123 -103.4680 -91.4030 349709.9222 -3.5693 -4.2177 PRESSURE: 49249500 5.89559 -261.379 -359.967 -261.379 109.081 -189.353 -359.967 -189.353 402.803 GPRESSURE: 49249500 64.3762 -384.115 -436.966 -327.679 98.4594 -228.716 -259.854 -103.195 359.143 PRESSAVG: 49249500 -38.8163 22.6844 9.52476 22.6844 49.0097 -59.1614 9.52476 -59.1614 47.3618 GPRESSAVG: 49249500 -40.0247 23.5047 11.7781 23.309 50.3491 -59.2648 10.7027 -59.2284 44.894 TIMING: 49249500 CPU: 97930.5, 0.00924053/step Wall: 97930.5, 0.00924053/step, 1.92639 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49249500 1918.0615 10433.6796 6869.3680 90.5019 -81505.8122 510.4106 0.0000 0.0000 24441.1456 -37242.6450 310.6013 -61683.7906 -37071.1517 309.8004 172.5932 173.9930 349743.4908 19.1851 18.4061 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 -886.905 -43.8622 63.9433 -43.8622 -303.087 -145.484 63.9433 -145.484 -278.556 GPRESSURE: 49250000 -908.331 -201.375 2.94999 -83.668 -252.487 -93.558 69.9403 -211.451 -333.334 PRESSAVG: 49250000 36.6588 -51.7829 -8.70275 -51.7829 24.7981 62.3277 -8.70275 62.3277 -10.219 GPRESSAVG: 49250000 38.7314 -52.2908 -10.4789 -51.8084 21.884 61.3993 -10.8672 61.2349 -9.44185 TIMING: 49250000 CPU: 97935.1, 0.00924148/step Wall: 97935.1, 0.00924148/step, 1.92531 hours remaining, 3951.109375 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: 49250000 1965.6112 10400.4891 6862.4307 85.2158 -81445.6176 594.0983 0.0000 0.0000 24399.2730 -37138.4995 310.0691 -61537.7725 -36954.8204 309.7509 -489.5161 -498.0507 350902.8927 17.0793 17.0579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49250000 PRESSURE: 49250500 -443.429 -96.4936 -244.116 -96.4936 472.205 8.59645 -244.116 8.59645 225.579 GPRESSURE: 49250500 -474.012 -188.952 -278.673 -150.639 625.659 122.597 -114.114 -19.1795 138.195 PRESSAVG: 49250500 24.554 -36.1888 16.5958 -36.1888 -27.4032 22.8638 16.5958 22.8638 3.95567 GPRESSAVG: 49250500 23.7932 -37.5827 17.927 -36.9784 -24.5605 23.0694 14.9031 20.8951 2.63203 TIMING: 49250500 CPU: 97939.7, 0.0092373/step Wall: 97939.7, 0.00923729/step, 1.92315 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49250500 1898.5107 10519.0160 6952.4978 88.0905 -81778.0847 746.7662 0.0000 0.0000 24345.3453 -37227.8582 309.3838 -61573.2034 -37043.3446 310.2916 84.7848 96.6140 350216.0568 0.3688 0.6216 LDB: ============= START OF LOAD BALANCING ============== 97942.2 LDB: ============== END OF LOAD BALANCING =============== 97942.2 LDB: =============== DONE WITH MIGRATION ================ 97942.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97942.6 LDB: Largest compute 3084 load 0.050627 is 15.3% of average load 0.330286 LDB: Average compute 0.011278 is 3.4% of average load 0.330286 LDB: TIME 97942.6 LOAD: AVG 0.330286 MAX 0.349651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97942.6 LOAD: AVG 0.330286 MAX 0.349651 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97942.6 LOAD: AVG 0.330286 MAX 0.347435 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97942.6 LDB: =============== DONE WITH MIGRATION ================ 97942.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49251000 -340.42 177.016 -47.8855 177.016 -340.084 40.8173 -47.8855 40.8173 108.554 GPRESSURE: 49251000 -417.33 140.718 40.6699 20.0944 -176.198 36.983 -114.539 29.4766 68.4512 PRESSAVG: 49251000 10.7771 -6.62199 -19.5063 -6.62199 85.0181 -36.7964 -19.5063 -36.7964 17.49 GPRESSAVG: 49251000 10.5547 -5.2927 -20.7189 -5.91756 86.3116 -36.4954 -17.4643 -36.0221 17.7325 TIMING: 49251000 CPU: 97944.4, 0.00925336/step Wall: 97944.4, 0.00925336/step, 1.92521 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49251000 1896.1550 10555.6122 6840.7138 88.4727 -81245.9500 563.0321 0.0000 0.0000 24187.1446 -37114.8195 307.3734 -61301.9642 -36936.1669 310.4787 -190.6501 -175.0256 350418.7552 37.7617 38.1996 PRESSURE: 49251500 -401.832 399.242 -155.722 399.242 -269.432 377.506 -155.722 377.506 255.562 GPRESSURE: 49251500 -212.157 247.088 -152.007 427.637 -251.287 330.455 -172.61 260.552 179.6 PRESSAVG: 49251500 16.6925 -26.1246 -58.4766 -26.1246 7.85256 -19.0529 -58.4766 -19.0529 -16.6028 GPRESSAVG: 49251500 18.0904 -24.6106 -58.7774 -26.4304 7.66034 -18.8006 -57.1892 -19.1221 -17.272 TIMING: 49251500 CPU: 97949, 0.00924185/step Wall: 97949, 0.00924185/step, 1.92153 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49251500 1926.4935 10437.6235 6824.8236 86.2674 -81596.4902 629.2027 0.0000 0.0000 24457.1415 -37234.9382 310.8045 -61692.0796 -37064.4613 310.1961 -138.5672 -94.6147 348964.1460 2.6474 2.8262 PRESSURE: 49252000 -729.613 -216.867 221.92 -216.867 -203.354 104.998 221.92 104.998 -386.152 GPRESSURE: 49252000 -655.927 27.1559 158.55 -251.616 -239.598 180.899 267.14 6.70214 -414.687 PRESSAVG: 49252000 46.0209 -2.39037 -9.45264 -2.39037 -9.68014 15.3641 -9.45264 15.3641 -2.71246 GPRESSAVG: 49252000 45.4404 -2.42272 -11.348 -1.65736 -11.1495 15.5464 -10.2119 15.1126 -2.49328 TIMING: 49252000 CPU: 97953.6, 0.0092407/step Wall: 97953.6, 0.0092407/step, 1.92001 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49252000 1934.6753 10419.2997 6851.8976 105.1084 -81536.5839 566.4791 0.0000 0.0000 24478.0454 -37181.0783 311.0702 -61659.1237 -37001.6824 309.6872 -439.7062 -436.7373 348683.7772 11.2094 10.5992 LDB: ============= START OF LOAD BALANCING ============== 97957 LDB: ============== END OF LOAD BALANCING =============== 97957 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 97957 LDB: ============= START OF LOAD BALANCING ============== 97957.4 LDB: Largest compute 3083 load 0.045252 is 13.7% of average load 0.329816 LDB: Average compute 0.011258 is 3.4% of average load 0.329816 LDB: TIME 97957.4 LOAD: AVG 0.329816 MAX 0.355399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97957.4 LOAD: AVG 0.329816 MAX 0.355399 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97957.4 LOAD: AVG 0.329816 MAX 0.347251 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97957.4 LDB: =============== DONE WITH MIGRATION ================ 97957.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49252500 -207.983 26.7535 77.5288 26.7535 -226.68 -546.216 77.5288 -546.216 13.8652 GPRESSURE: 49252500 -162.709 -142.586 -8.62534 -75.5639 -240.459 -617.368 104.464 -462.664 14.756 PRESSAVG: 49252500 -14.0364 -6.26315 13.8022 -6.26315 -1.66192 -9.60172 13.8022 -9.60172 7.72039 GPRESSAVG: 49252500 -13.5916 -5.61751 13.105 -5.97824 -2.48256 -9.9139 14.3831 -9.52229 7.27223 TIMING: 49252500 CPU: 97958.2, 0.00926765/step Wall: 97958.2, 0.00926765/step, 1.92432 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49252500 1937.8430 10442.8214 6861.9277 79.6016 -81372.6749 389.1575 0.0000 0.0000 24342.2840 -37319.0398 309.3449 -61661.3239 -37140.3214 309.6812 -140.2661 -129.4704 349512.9064 -2.6593 -2.9340 PRESSURE: 49253000 853.234 59.6647 -96.2934 59.6647 441.25 96.9989 -96.2934 96.9989 497.21 GPRESSURE: 49253000 846.518 92.1706 -91.6269 142.235 354.244 -55.2007 -12.0049 271.632 675.169 PRESSAVG: 49253000 -70.652 -29.9673 35.4915 -29.9673 -7.68717 -18.4645 35.4915 -18.4645 7.55752 GPRESSAVG: 49253000 -71.3233 -29.2818 36.7059 -31.7781 -5.6341 -18.9519 36.2712 -20.2989 8.35874 TIMING: 49253000 CPU: 97962.9, 0.00927433/step Wall: 97962.9, 0.00927433/step, 1.92442 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49253000 1903.3103 10299.9555 6871.2058 98.4188 -81867.3461 989.5475 0.0000 0.0000 24477.0844 -37227.8239 311.0580 -61704.9082 -37046.4599 309.1320 597.2314 625.3102 350301.5216 -23.5939 -22.8662 PRESSURE: 49253500 -486.852 230.793 268.394 230.793 -315.859 -144.647 268.394 -144.647 -1083.06 GPRESSURE: 49253500 -470.018 180.052 91.3313 229.487 -273.021 -158.751 1.09378 -8.93026 -983.028 PRESSAVG: 49253500 20.3409 -43.1511 15.2605 -43.1511 -1.59881 -39.3464 15.2605 -39.3464 37.1152 GPRESSAVG: 49253500 23.0745 -44.1086 14.1024 -42.3538 -1.15319 -39.9054 14.3263 -39.5705 36.7486 TIMING: 49253500 CPU: 97967.5, 0.00926574/step Wall: 97967.5, 0.00926574/step, 1.92135 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49253500 1966.2276 10446.8653 6889.4891 89.3755 -81219.5406 518.9500 0.0000 0.0000 24282.2106 -37026.4225 308.5815 -61308.6331 -36850.6735 310.4836 -628.5894 -575.3557 350533.0167 18.6191 19.5566 LDB: ============= START OF LOAD BALANCING ============== 97971.8 LDB: ============== END OF LOAD BALANCING =============== 97971.8 LDB: =============== DONE WITH MIGRATION ================ 97971.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97972.2 LDB: Largest compute 3084 load 0.043724 is 13.2% of average load 0.330008 LDB: Average compute 0.011274 is 3.4% of average load 0.330008 LDB: TIME 97972.2 LOAD: AVG 0.330008 MAX 0.353089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97972.2 LOAD: AVG 0.330008 MAX 0.353089 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97972.2 LOAD: AVG 0.330008 MAX 0.34771 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97972.2 LDB: =============== DONE WITH MIGRATION ================ 97972.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49254000 351.994 -234.081 21.0287 -234.081 430.928 -44.3835 21.0287 -44.3835 -157.358 GPRESSURE: 49254000 383.987 -204.004 150.354 -54.2301 410.63 -231.718 53.2788 -7.37861 -130.087 PRESSAVG: 49254000 -18.4868 -57.7192 -37.1097 -57.7192 7.86066 14.0754 -37.1097 14.0754 6.04185 GPRESSAVG: 49254000 -19.0571 -59.6245 -37.4201 -58.3593 7.15658 12.5061 -36.4996 14.8833 6.17745 TIMING: 49254000 CPU: 97972.2, 0.00929024/step Wall: 97972.2, 0.00929024/step, 1.92514 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49254000 1893.8368 10476.7956 6808.0332 86.7667 -81147.2939 612.9011 0.0000 0.0000 24239.5853 -37029.3752 308.0398 -61268.9606 -36867.4491 310.4973 208.5212 221.5100 349985.4080 -1.5281 -1.9077 PRESSURE: 49254500 46.3913 -78.322 191.61 -78.322 -66.6429 33.0466 191.61 33.0466 12.0399 GPRESSURE: 49254500 109.798 18.4197 243.033 47.1919 -21.784 140.026 -22.0969 47.9975 -4.04722 PRESSAVG: 49254500 8.60114 -62.3888 -23.6989 -62.3888 52.1475 -2.22064 -23.6989 -2.22064 -12.9603 GPRESSAVG: 49254500 7.07016 -61.9776 -24.2806 -62.9534 52.3516 -2.46506 -24.9069 -2.27314 -12.8294 TIMING: 49254500 CPU: 97976.8, 0.00928329/step Wall: 97976.8, 0.00928329/step, 1.92242 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49254500 1886.2892 10344.5215 6878.8558 82.9275 -81057.6096 488.7114 0.0000 0.0000 24328.8919 -37047.4122 309.1747 -61376.3042 -36869.0311 309.1509 -2.7372 27.9889 351941.4660 15.9294 15.5308 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 -301.799 -236.141 -329.18 -236.141 -328.15 48.8665 -329.18 48.8665 -626.175 GPRESSURE: 49255000 -287.449 -272.153 -417.512 -227.499 -227.606 -2.74027 -170.758 -131.035 -675.758 PRESSAVG: 49255000 19.0248 29.4439 -47.343 29.4439 38.8265 -55.7064 -47.343 -55.7064 19.0548 GPRESSAVG: 49255000 20.7049 26.9492 -48.7556 30.3278 39.6416 -55.757 -45.6603 -56.7648 18.6559 TIMING: 49255000 CPU: 97981.5, 0.00937313/step Wall: 97981.5, 0.00937313/step, 1.93972 hours remaining, 3951.109375 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: 49255000 1947.3264 10464.5802 6817.4583 95.1803 -81302.1380 482.3927 0.0000 0.0000 24499.5819 -36995.6182 311.3439 -61495.2001 -36811.2609 310.2082 -418.7080 -396.9377 349961.1200 25.6354 26.3342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49255000 LDB: ============= START OF LOAD BALANCING ============== 97986.7 LDB: ============== END OF LOAD BALANCING =============== 97986.7 LDB: =============== DONE WITH MIGRATION ================ 97986.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97987.1 LDB: Largest compute 3083 load 0.044813 is 13.6% of average load 0.329927 LDB: Average compute 0.011274 is 3.4% of average load 0.329927 LDB: TIME 97987.1 LOAD: AVG 0.329927 MAX 0.358387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 97987.1 LOAD: AVG 0.329927 MAX 0.358387 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 97987.1 LOAD: AVG 0.329927 MAX 0.34785 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 97987.1 LDB: =============== DONE WITH MIGRATION ================ 97987.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49255500 -225.051 -92.1494 195.731 -92.1494 -297.333 -399.947 195.731 -399.947 -116.179 GPRESSURE: 49255500 -221.701 -216.328 162.05 -45.5233 -189.157 -507.112 145.247 -510.241 -192.286 PRESSAVG: 49255500 3.59913 32.4079 22.0423 32.4079 13.679 -43.4061 22.0423 -43.4061 -1.23219 GPRESSAVG: 49255500 2.49325 34.2872 21.5604 32.7306 13.1282 -44.9236 21.2689 -43.9524 -1.35291 TIMING: 49255500 CPU: 97986.1, 0.0092975/step Wall: 97986.1, 0.0092975/step, 1.92278 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49255500 1920.5291 10375.9559 6900.9924 91.0071 -81266.5191 494.7082 0.0000 0.0000 24213.1024 -37270.2239 307.7033 -61483.3263 -37091.8843 309.4963 -212.8542 -201.0479 349285.0081 5.3487 4.7562 PRESSURE: 49256000 205.067 -382.59 -234.791 -382.59 -25.7452 -5.20976 -234.791 -5.20976 678.05 GPRESSURE: 49256000 178.2 -155.509 -190.617 -383.898 50.11 123.259 -200.458 -81.3843 644.935 PRESSAVG: 49256000 37.2272 40.5344 -52.6036 40.5344 -57.1952 -58.9963 -52.6036 -58.9963 17.9991 GPRESSAVG: 49256000 37.25 42.9115 -52.4574 38.7801 -56.8712 -59.7899 -52.8954 -59.3858 16.6937 TIMING: 49256000 CPU: 97990.8, 0.00931162/step Wall: 97990.8, 0.00931162/step, 1.9244 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49256000 1846.5991 10376.7689 6866.8387 90.5626 -81523.0342 516.7028 0.0000 0.0000 24611.9081 -37213.6539 312.7713 -61825.5620 -37034.1090 309.0408 285.7904 291.0819 350271.9111 -0.6563 -0.9758 PRESSURE: 49256500 -129.577 -78.249 -2.19083 -78.249 -29.7369 166.384 -2.19083 166.384 46.3814 GPRESSURE: 49256500 -179.786 -115.819 88.6719 -195.117 117.879 167.158 -15.4046 -133.843 33.0074 PRESSAVG: 49256500 -13.8158 -25.155 -21.6115 -25.155 -56.1927 31.3187 -21.6115 31.3187 -34.4513 GPRESSAVG: 49256500 -13.827 -24.9754 -21.748 -25.6914 -55.978 30.3475 -20.3399 31.5269 -35.0015 TIMING: 49256500 CPU: 97995.4, 0.0092398/step Wall: 97995.4, 0.0092398/step, 1.90828 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49256500 1901.1946 10389.5739 6816.0691 79.2511 -81565.3871 760.0115 0.0000 0.0000 24212.5701 -37406.7168 307.6965 -61619.2868 -37233.3887 308.9675 -37.6443 -9.6333 350816.2384 -34.8199 -34.9355 LDB: ============= START OF LOAD BALANCING ============== 98001.6 LDB: ============== END OF LOAD BALANCING =============== 98001.6 LDB: =============== DONE WITH MIGRATION ================ 98001.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98001.9 LDB: Largest compute 454 load 0.046506 is 14.1% of average load 0.329204 LDB: Average compute 0.011236 is 3.4% of average load 0.329204 LDB: TIME 98001.9 LOAD: AVG 0.329204 MAX 0.353856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98001.9 LOAD: AVG 0.329204 MAX 0.353856 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98001.9 LOAD: AVG 0.329204 MAX 0.347071 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98001.9 LDB: =============== DONE WITH MIGRATION ================ 98002 Info: useSync: 1 useProxySync: 0 PRESSURE: 49257000 408.327 -272.744 -242.146 -272.744 249.244 106.443 -242.146 106.443 -8.31274 GPRESSURE: 49257000 443.39 -495.113 -294.483 -284.109 278.136 55.5322 -309.754 188.404 -51.3038 PRESSAVG: 49257000 -19.8207 -8.19646 3.50516 -8.19646 -23.76 7.54583 3.50516 7.54583 -5.15779 GPRESSAVG: 49257000 -22.1832 -7.17876 2.49371 -8.1518 -22.6893 8.08619 4.47428 6.44173 -4.42818 TIMING: 49257000 CPU: 98000, 0.0092845/step Wall: 98000, 0.0092845/step, 1.91622 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49257000 1874.9228 10299.9065 6827.7407 77.9036 -81135.7387 583.6307 0.0000 0.0000 24319.2842 -37152.3502 309.0526 -61471.6345 -36971.2578 309.0939 216.4192 223.4075 350618.6178 -16.2462 -16.4336 PRESSURE: 49257500 398.728 -241.463 -170.532 -241.463 -55.8686 156.706 -170.532 156.706 -351.867 GPRESSURE: 49257500 385.808 -263.183 -141.889 -229.812 -128.76 147.807 -123.744 -215.168 -198.669 PRESSAVG: 49257500 5.87623 -29.8731 -6.28492 -29.8731 16.2512 25.1534 -6.28492 25.1534 -5.28061 GPRESSAVG: 49257500 6.39411 -28.8633 -5.22977 -31.1451 17.0867 25.6803 -4.97933 22.5616 -6.90012 TIMING: 49257500 CPU: 98004.7, 0.00924917/step Wall: 98004.7, 0.00924917/step, 1.90764 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49257500 1937.1870 10273.4626 6880.3269 90.0327 -81106.8841 522.4074 0.0000 0.0000 24204.6238 -37198.8438 307.5955 -61403.4676 -37031.2586 309.6854 -3.0025 19.4599 352176.1142 5.6156 5.5269 PRESSURE: 49258000 -77.9273 244.079 -21.0835 244.079 -190.001 -254.294 -21.0835 -254.294 79.3339 GPRESSURE: 49258000 -94.7193 234.868 -115.728 241.813 -121.991 -176.351 159.059 -218.087 52.362 PRESSAVG: 49258000 -1.52156 -7.87795 -1.09038 -7.87795 -2.82367 -19.6595 -1.09038 -19.6595 15.0858 GPRESSAVG: 49258000 -2.65369 -7.68984 -0.415422 -8.65625 -3.29562 -20.4418 -3.10561 -19.0201 15.7417 TIMING: 49258000 CPU: 98009.3, 0.00921289/step Wall: 98009.3, 0.00921289/step, 1.89888 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49258000 1913.2359 10505.5528 6849.3183 85.8327 -81162.1175 490.3771 0.0000 0.0000 24519.6283 -36798.1723 311.5986 -61317.8006 -36618.4358 310.5664 -62.8646 -54.7828 350788.0492 3.5802 3.2641 PRESSURE: 49258500 167.426 -78.6404 126.39 -78.6404 93.395 26.0786 126.39 26.0786 380.624 GPRESSURE: 49258500 314.936 -202.302 211.834 -106.812 65.282 149.144 269.767 -105.648 317.51 PRESSAVG: 49258500 -5.86091 -10.8957 13.1978 -10.8957 12.3743 -30.9204 13.1978 -30.9204 10.5606 GPRESSAVG: 49258500 -4.88442 -6.06781 11.5652 -11.2933 10.5705 -29.2269 13.2844 -31.9497 12.748 TIMING: 49258500 CPU: 98013.9, 0.00924944/step Wall: 98013.9, 0.00924944/step, 1.90513 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49258500 1909.0059 10510.2667 6850.7282 85.3791 -81515.8784 814.9877 0.0000 0.0000 24302.1386 -37043.3722 308.8347 -61345.5108 -36882.2964 310.7268 213.8150 232.5761 349554.1609 5.6913 6.1447 LDB: ============= START OF LOAD BALANCING ============== 98016.4 LDB: ============== END OF LOAD BALANCING =============== 98016.4 LDB: =============== DONE WITH MIGRATION ================ 98016.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98016.7 LDB: Largest compute 3084 load 0.052824 is 16.1% of average load 0.329021 LDB: Average compute 0.011231 is 3.4% of average load 0.329021 LDB: TIME 98016.7 LOAD: AVG 0.329021 MAX 0.359691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98016.7 LOAD: AVG 0.329021 MAX 0.359691 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98016.7 LOAD: AVG 0.329021 MAX 0.345875 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98016.7 LDB: =============== DONE WITH MIGRATION ================ 98016.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49259000 -462.948 -275.118 357.868 -275.118 -84.3575 -283.184 357.868 -283.184 153.848 GPRESSURE: 49259000 -331.569 -310.93 310.979 -118.873 -59.1109 -251.929 240.883 -342.315 66.4548 PRESSAVG: 49259000 16.7387 -37.3967 -30.1566 -37.3967 22.0205 -60.54 -30.1566 -60.54 15.8013 GPRESSAVG: 49259000 16.8629 -37.5652 -28.3361 -37.7339 20.63 -61.9645 -31.5006 -59.4953 15.2612 TIMING: 49259000 CPU: 98018.5, 0.00925757/step Wall: 98018.5, 0.00925756/step, 1.90552 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49259000 1811.8083 10546.1782 6860.9185 99.2414 -81294.0574 575.5446 0.0000 0.0000 24383.5634 -37016.8031 309.8695 -61400.3665 -36837.7698 310.2282 -131.1525 -108.0752 351936.9429 18.1868 17.5847 PRESSURE: 49259500 272.916 18.8132 188.745 18.8132 379.245 155.06 188.745 155.06 -66.3179 GPRESSURE: 49259500 234.049 -72.9187 222.293 -33.7392 335.748 190.785 250.827 -32.0842 14.1298 PRESSAVG: 49259500 -34.9457 -63.7522 44.2084 -63.7522 56.3639 -64.8199 44.2084 -64.8199 -9.1618 GPRESSAVG: 49259500 -33.7963 -64.807 43.529 -64.4408 56.9762 -66.9619 45.3875 -64.0513 -8.98671 TIMING: 49259500 CPU: 98023.1, 0.00920785/step Wall: 98023.1, 0.00920785/step, 1.894 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49259500 1962.7916 10637.7474 6815.8398 76.0356 -81365.4197 689.2553 0.0000 0.0000 24320.6554 -36863.0947 309.0701 -61183.7501 -36698.7406 310.1861 195.2810 194.6424 351532.3945 4.0855 4.7311 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 137.167 206.107 -304.139 206.107 13.9121 -145.953 -304.139 -145.953 -163.533 GPRESSURE: 49260000 196.169 309.798 -358.474 279.68 54.555 -185.262 -161.469 -188.614 -156.37 PRESSAVG: 49260000 -8.91978 -56.0517 77.7941 -56.0517 23.3789 -19.5363 77.7941 -19.5363 2.01817 GPRESSAVG: 49260000 -9.64654 -55.4435 77.7673 -56.0739 21.0161 -17.7958 77.7541 -17.9292 1.61857 TIMING: 49260000 CPU: 98027.7, 0.009219/step Wall: 98027.7, 0.009219/step, 1.89502 hours remaining, 3951.109375 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: 49260000 1893.7525 10410.7370 6903.2280 95.6756 -81028.4031 465.5643 0.0000 0.0000 24593.2285 -36666.2172 312.5339 -61259.4457 -36487.2256 310.5371 -4.1512 31.4515 350150.0323 5.4924 4.3294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49260000 LDB: ============= START OF LOAD BALANCING ============== 98031.1 LDB: ============== END OF LOAD BALANCING =============== 98031.1 LDB: =============== DONE WITH MIGRATION ================ 98031.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98031.5 LDB: Largest compute 3083 load 0.046587 is 14.2% of average load 0.328325 LDB: Average compute 0.011250 is 3.4% of average load 0.328325 LDB: TIME 98031.5 LOAD: AVG 0.328325 MAX 0.351673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98031.5 LOAD: AVG 0.328325 MAX 0.351673 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98031.5 LOAD: AVG 0.328325 MAX 0.346152 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98031.5 LDB: =============== DONE WITH MIGRATION ================ 98031.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49260500 -341.26 -220.764 -98.4858 -220.764 166.388 9.59152 -98.4858 9.59152 368.256 GPRESSURE: 49260500 -143.332 -226.034 -149.696 -77.882 39.1857 170.144 -66.2187 -96.165 352.599 PRESSAVG: 49260500 47.1801 -9.45266 17.8574 -9.45266 -14.9805 -3.38065 17.8574 -3.38065 3.54917 GPRESSAVG: 49260500 47.4776 -10.4034 18.4047 -9.05814 -15.9888 -2.8257 17.7789 -4.71759 3.98091 TIMING: 49260500 CPU: 98032.4, 0.00925011/step Wall: 98032.4, 0.00925011/step, 1.90013 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49260500 1879.9778 10489.6321 6868.6513 89.0775 -80741.6869 388.3877 0.0000 0.0000 24228.5353 -36797.4253 307.8994 -61025.9606 -36616.0357 310.8440 64.4612 82.8175 350706.1186 11.9163 11.8232 PRESSURE: 49261000 -255.692 191.748 -190.424 191.748 -92.4681 -17.6161 -190.424 -17.6161 217.187 GPRESSURE: 49261000 -102.773 49.0401 -147.67 194.241 -133.222 70.476 -113.525 173.979 243.052 PRESSAVG: 49261000 55.0053 -14.681 62.0661 -14.681 -69.5179 -9.54785 62.0661 -9.54785 -6.02193 GPRESSAVG: 49261000 54.7833 -14.9475 61.6367 -13.0884 -68.4694 -9.43064 61.0974 -9.30376 -6.13349 TIMING: 49261000 CPU: 98037, 0.00923604/step Wall: 98037, 0.00923605/step, 1.89596 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49261000 1890.0175 10337.9939 6880.8072 92.2073 -81282.8686 697.1361 0.0000 0.0000 24480.5464 -36904.1603 311.1020 -61384.7067 -36724.8284 310.0030 -43.6576 2.3521 349386.7429 -6.8448 -6.6066 PRESSURE: 49261500 -45.964 172.723 -306.931 172.723 96.4137 147.112 -306.931 147.112 124.88 GPRESSURE: 49261500 10.5359 75.6158 -276.73 219.853 194.655 298.074 -243.462 122.018 -10.4467 PRESSAVG: 49261500 -36.0638 -5.50179 75.6818 -5.50179 45.8241 -85.8637 75.6818 -85.8637 7.83507 GPRESSAVG: 49261500 -36.6135 -7.44534 73.5876 -5.19434 47.4076 -85.5592 76.6516 -85.0362 6.38685 TIMING: 49261500 CPU: 98041.6, 0.00924677/step Wall: 98041.6, 0.00924677/step, 1.89687 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49261500 1879.2409 10393.4179 6927.0917 90.5293 -81221.6295 630.0552 0.0000 0.0000 24390.8508 -36910.4437 309.9621 -61301.2945 -36727.1509 311.3622 58.4432 64.9146 350995.7298 5.8651 5.7270 LDB: ============= START OF LOAD BALANCING ============== 98045.9 LDB: ============== END OF LOAD BALANCING =============== 98045.9 LDB: =============== DONE WITH MIGRATION ================ 98045.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98046.3 LDB: Largest compute 216 load 0.046513 is 14.1% of average load 0.329178 LDB: Average compute 0.011234 is 3.4% of average load 0.329178 LDB: TIME 98046.3 LOAD: AVG 0.329178 MAX 0.36463 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98046.3 LOAD: AVG 0.329178 MAX 0.36463 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98046.3 LOAD: AVG 0.329178 MAX 0.346649 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98046.3 LDB: =============== DONE WITH MIGRATION ================ 98046.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49262000 48.439 -275.481 327.116 -275.481 -557.181 -321.037 327.116 -321.037 -124.298 GPRESSURE: 49262000 51.0618 -2.52055 333.139 -149.451 -505.47 -345.439 459.722 -328.396 -92.8899 PRESSAVG: 49262000 7.4573 -14.8881 7.69868 -14.8881 26.4652 -26.9028 7.69868 -26.9028 1.64103 GPRESSAVG: 49262000 7.36569 -14.6352 7.55253 -17.3913 26.0926 -27.7678 7.27155 -27.1232 1.71856 TIMING: 49262000 CPU: 98046.3, 0.0093457/step Wall: 98046.3, 0.0093457/step, 1.91587 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49262000 1965.5543 10520.4964 6883.5539 71.8150 -81520.2490 661.5706 0.0000 0.0000 24534.0267 -36883.2321 311.7816 -61417.2588 -36697.8882 311.1219 -211.0134 -182.4326 351132.0875 11.8545 11.7256 PRESSURE: 49262500 -1199.86 -109.731 85.9246 -109.731 -663.539 135.793 85.9246 135.793 -328.512 GPRESSURE: 49262500 -1154.44 81.4104 77.8523 86.852 -576.105 107.259 162.212 71.9161 -387.902 PRESSAVG: 49262500 8.11195 -15.5742 47.8777 -15.5742 -71.5807 -5.83938 47.8777 -5.83938 14.5941 GPRESSAVG: 49262500 8.39225 -14.5552 44.8528 -16.1801 -71.4365 -6.18306 46.4601 -6.14315 12.9647 TIMING: 49262500 CPU: 98050.9, 0.00931511/step Wall: 98050.9, 0.00931511/step, 1.9083 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49262500 1912.6636 10343.4717 6887.6846 105.5970 -81283.0294 518.9169 0.0000 0.0000 24290.1710 -37224.5246 308.6827 -61514.6956 -37046.1018 309.4609 -730.6363 -706.1504 349897.1043 -16.2916 -16.6932 PRESSURE: 49263000 -143.993 236.077 275.977 236.077 -333.317 -193.715 275.977 -193.715 -13.7002 GPRESSURE: 49263000 -57.9184 188.145 117.662 239.504 -288.466 -185.652 300.727 -101.129 -109.39 PRESSAVG: 49263000 53.364 -6.33485 -11.4151 -6.33485 -48.6139 -43.129 -11.4151 -43.129 7.48627 GPRESSAVG: 49263000 53.765 -5.3157 -11.1917 -5.18159 -48.1757 -43.369 -13.6105 -43.0198 7.91378 TIMING: 49263000 CPU: 98055.6, 0.00926891/step Wall: 98055.6, 0.00926891/step, 1.89755 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49263000 1920.2758 10320.1051 6857.3468 88.9980 -81310.9818 545.2810 0.0000 0.0000 24375.9281 -37203.0471 309.7725 -61578.9751 -37025.4099 308.5930 -163.6700 -151.9247 349939.5747 4.0788 4.5010 LDB: ============= START OF LOAD BALANCING ============== 98060.8 LDB: ============== END OF LOAD BALANCING =============== 98060.8 LDB: =============== DONE WITH MIGRATION ================ 98060.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98061.2 LDB: Largest compute 216 load 0.043617 is 13.3% of average load 0.328017 LDB: Average compute 0.011223 is 3.4% of average load 0.328017 LDB: TIME 98061.2 LOAD: AVG 0.328017 MAX 0.352209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98061.2 LOAD: AVG 0.328017 MAX 0.352209 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98061.2 LOAD: AVG 0.328017 MAX 0.345686 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98061.2 LDB: =============== DONE WITH MIGRATION ================ 98061.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49263500 -141.21 -28.7353 -236.981 -28.7353 42.3736 155.242 -236.981 155.242 -243.757 GPRESSURE: 49263500 -95.6089 -63.577 -104.917 138.231 33.1498 266.351 -122.202 88.2051 -266.634 PRESSAVG: 49263500 27.2288 -16.4002 -39.235 -16.4002 -33.8403 -1.78689 -39.235 -1.78689 -6.17078 GPRESSAVG: 49263500 27.885 -18.166 -38.8112 -16.5438 -35.8442 -0.447999 -39.4494 -2.93472 -7.70412 TIMING: 49263500 CPU: 98060.2, 0.00926298/step Wall: 98060.2, 0.00926298/step, 1.89505 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49263500 1936.7588 10466.3202 6882.1241 96.1697 -81639.1597 647.1875 0.0000 0.0000 24342.7050 -37267.8943 309.3503 -61610.5993 -37095.9435 308.9138 -114.1979 -109.6978 350059.8759 -4.2607 -5.2211 PRESSURE: 49264000 123.871 -1.29648 285.271 -1.29648 315.751 -206.991 285.271 -206.991 -28.672 GPRESSURE: 49264000 398.385 -4.94855 180.021 -72.3348 163.038 -40.9563 96.6422 -68.4536 -82.3079 PRESSAVG: 49264000 26.2054 -25.2256 -39.1358 -25.2256 -11.5705 5.24999 -39.1358 5.24999 19.6702 GPRESSAVG: 49264000 24.7655 -25.6363 -38.6847 -23.6744 -11.3024 4.24733 -39.7429 6.74033 19.3357 TIMING: 49264000 CPU: 98064.8, 0.00928545/step Wall: 98064.8, 0.00928545/step, 1.89836 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49264000 1868.6515 10338.5366 6946.7265 92.4220 -81385.0753 626.7621 0.0000 0.0000 24331.9283 -37180.0484 309.2133 -61511.9768 -37001.6992 308.6853 136.9833 159.7051 349968.4592 11.4350 10.9329 PRESSURE: 49264500 -283.547 -105.569 -132.414 -105.569 -42.5596 64.6051 -132.414 64.6051 -59.8463 GPRESSURE: 49264500 -243.606 -191.015 -117.824 -56.066 -87.1156 24.7681 -273.658 -109.755 -2.25464 PRESSAVG: 49264500 -20.2128 -6.05568 -10.3629 -6.05568 64.1343 14.8671 -10.3629 14.8671 -14.6585 GPRESSAVG: 49264500 -20.7576 -5.04467 -12.3913 -7.51852 63.9263 15.8663 -11.0288 15.4948 -14.0102 TIMING: 49264500 CPU: 98069.5, 0.00927598/step Wall: 98069.5, 0.00927598/step, 1.89513 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49264500 1902.1144 10474.4744 6897.0171 86.0819 -81416.4511 580.6229 0.0000 0.0000 24352.0232 -37124.1172 309.4687 -61476.1404 -36941.2724 309.7688 -128.6509 -110.9922 351892.9545 9.7543 9.7195 LDB: ============= START OF LOAD BALANCING ============== 98075.7 LDB: ============== END OF LOAD BALANCING =============== 98075.7 LDB: =============== DONE WITH MIGRATION ================ 98075.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98076 LDB: Largest compute 3084 load 0.045876 is 13.9% of average load 0.329340 LDB: Average compute 0.011238 is 3.4% of average load 0.329340 LDB: TIME 98076 LOAD: AVG 0.32934 MAX 0.361253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98076 LOAD: AVG 0.32934 MAX 0.361253 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98076 LOAD: AVG 0.32934 MAX 0.346979 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98076 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98076 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 121.584 -206.719 371.225 -206.719 160.722 -269.649 371.225 -269.649 10.4051 GPRESSURE: 49265000 175.672 51.2533 334.821 -122.95 -23.4232 -184.322 317.296 -213.247 112.494 PRESSAVG: 49265000 22.6548 -71.2719 -23.8614 -71.2719 19.5561 -23.3529 -23.8614 -23.3529 7.99151 GPRESSAVG: 49265000 22.1672 -70.5641 -24.8001 -69.8136 18.5213 -23.6567 -23.876 -22.7572 7.60005 TIMING: 49265000 CPU: 98074.1, 0.00931951/step Wall: 98074.1, 0.00931951/step, 1.90273 hours remaining, 3951.109375 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: 49265000 1912.1453 10401.0302 6893.9729 91.7691 -81669.4500 821.0089 0.0000 0.0000 24624.1741 -36925.3495 312.9272 -61549.5235 -36742.3095 310.6553 97.5706 88.2478 349673.3922 16.7341 16.0962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49265000 PRESSURE: 49265500 -254.994 -248.455 293.608 -248.455 58.2031 626.484 293.608 626.484 5.46359 GPRESSURE: 49265500 -329.728 -131.402 303.677 -317.1 158.217 681.765 221.511 312.811 -19.0421 PRESSAVG: 49265500 81.9209 -13.8729 49.6598 -13.8729 -46.7175 40.658 49.6598 40.658 -11.8971 GPRESSAVG: 49265500 82.1707 -12.7602 52.4425 -14.7327 -47.6842 40.6823 51.7152 40.2732 -12.2762 TIMING: 49265500 CPU: 98078.8, 0.00928391/step Wall: 98078.8, 0.00928391/step, 1.89417 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49265500 1868.3311 10496.9245 6907.7021 83.0732 -81232.3633 510.8515 0.0000 0.0000 24112.8968 -37252.5843 306.4298 -61365.4811 -37080.0208 309.6093 -63.7758 -63.5179 349508.5697 7.7688 7.4034 PRESSURE: 49266000 -282.682 -254.281 -131.449 -254.281 -58.1407 107.322 -131.449 107.322 -203.308 GPRESSURE: 49266000 -262.114 -206.559 -145.579 -46.2579 -98.3644 93.4917 -58.3779 -108.05 -123.358 PRESSAVG: 49266000 11.5446 56.879 45.0619 56.879 -63.4704 8.53626 45.0619 8.53626 -17.4091 GPRESSAVG: 49266000 11.734 56.9156 44.2147 57.8387 -62.5117 5.57625 47.8083 12.468 -15.9852 TIMING: 49266000 CPU: 98083.5, 0.00938867/step Wall: 98083.5, 0.00938867/step, 1.91424 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49266000 1913.2794 10478.9473 6866.4913 90.4457 -81414.6635 563.3667 0.0000 0.0000 24292.6891 -37209.4441 308.7147 -61502.1332 -37028.0715 309.7463 -181.3767 -161.2787 352076.3920 -23.1116 -22.2543 PRESSURE: 49266500 -612.321 75.2992 -61.5059 75.2992 -588.469 207.609 -61.5059 207.609 -140.599 GPRESSURE: 49266500 -541.288 121.244 -25.3373 89.0012 -554.257 262.398 54.7659 288.058 -225.346 PRESSAVG: 49266500 60.9096 -4.17117 25.3201 -4.17117 1.49521 -2.08652 25.3201 -2.08652 9.29452 GPRESSAVG: 49266500 63.6717 -4.53609 26.0477 -1.67919 1.31886 -0.496132 25.4382 -3.85049 10.1558 TIMING: 49266500 CPU: 98088.2, 0.00934302/step Wall: 98088.2, 0.00934302/step, 1.90364 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49266500 1968.2212 10522.4506 6887.8592 88.7266 -81541.2017 536.1966 0.0000 0.0000 24194.4240 -37343.3235 307.4659 -61537.7475 -37177.7165 309.1929 -447.1299 -440.2969 349888.0718 23.8998 25.0488 LDB: ============= START OF LOAD BALANCING ============== 98090.6 LDB: ============== END OF LOAD BALANCING =============== 98090.6 LDB: =============== DONE WITH MIGRATION ================ 98090.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98091 LDB: Largest compute 304 load 0.043762 is 13.2% of average load 0.330928 LDB: Average compute 0.011253 is 3.4% of average load 0.330928 LDB: TIME 98091 LOAD: AVG 0.330928 MAX 0.35622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98091 LOAD: AVG 0.330928 MAX 0.35622 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98091 LOAD: AVG 0.330928 MAX 0.348894 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98091 LDB: =============== DONE WITH MIGRATION ================ 98091 Info: useSync: 1 useProxySync: 0 PRESSURE: 49267000 -80.0606 -311.533 -95.8333 -311.533 469.41 -130.453 -95.8333 -130.453 110.733 GPRESSURE: 49267000 -35.6394 -246.371 -69.6311 -371.118 423.423 -237.084 -72.8271 -248.17 163.289 PRESSAVG: 49267000 86.0593 -0.614468 -44.4055 -0.614468 -50.0524 28.4371 -44.4055 28.4371 -5.61529 GPRESSAVG: 49267000 85.724 -1.18397 -44.4177 -0.666435 -50.348 28.6648 -45.2843 28.352 -7.36395 TIMING: 49267000 CPU: 98092.9, 0.00940088/step Wall: 98092.9, 0.00940088/step, 1.91412 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49267000 1922.0443 10475.2861 6891.4914 88.2848 -81687.4801 692.5788 0.0000 0.0000 24344.7798 -37273.0149 309.3766 -61617.7947 -37094.7903 309.1570 166.6939 183.6908 349239.2529 10.1306 9.3373 PRESSURE: 49267500 244.985 -311.714 36.9672 -311.714 289.999 -190.992 36.9672 -190.992 97.9398 GPRESSURE: 49267500 313.055 -298.945 174.171 -346.432 227.535 -280.999 4.59012 -80.394 84.4547 PRESSAVG: 49267500 -18.9917 -5.58413 1.50775 -5.58413 -42.1973 -28.8566 1.50775 -28.8566 24.4677 GPRESSAVG: 49267500 -20.8145 -1.98474 1.32812 -6.22283 -41.0595 -27.5524 3.23432 -27.6414 23.9287 TIMING: 49267500 CPU: 98097.5, 0.00934065/step Wall: 98097.5, 0.00934064/step, 1.90056 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49267500 1938.2475 10492.5892 6893.1021 87.6197 -81830.7155 936.3076 0.0000 0.0000 24211.4255 -37271.4240 307.6819 -61482.8494 -37100.1893 309.6352 210.9745 208.3485 350295.2109 -12.2404 -12.6484 PRESSURE: 49268000 -199.737 -112.153 -317.208 -112.153 -9.06506 -163.029 -317.208 -163.029 131.592 GPRESSURE: 49268000 -13.2381 -106.873 -366.185 -89.5092 33.4645 -201.255 -218.221 -119.048 -15.8871 PRESSAVG: 49268000 111.297 -28.2419 29.6249 -28.2419 -46.723 -50.5389 29.6249 -50.5389 10.5291 GPRESSAVG: 49268000 111.385 -29.446 28.1517 -28.8731 -46.5711 -49.3962 29.587 -51.2419 9.17452 TIMING: 49268000 CPU: 98102.2, 0.0093373/step Wall: 98102.2, 0.0093373/step, 1.89858 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49268000 1902.1636 10455.7972 6858.0716 95.0402 -81510.6190 639.8205 0.0000 0.0000 24735.6834 -36824.0425 314.3443 -61559.7259 -36636.0251 310.0214 -25.7365 1.4464 350601.9127 25.0343 24.6630 LDB: ============= START OF LOAD BALANCING ============== 98105.6 LDB: ============== END OF LOAD BALANCING =============== 98105.6 LDB: =============== DONE WITH MIGRATION ================ 98105.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98106 LDB: Largest compute 216 load 0.045404 is 13.8% of average load 0.328844 LDB: Average compute 0.011224 is 3.4% of average load 0.328844 LDB: TIME 98106 LOAD: AVG 0.328844 MAX 0.358219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98106 LOAD: AVG 0.328844 MAX 0.358219 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98106 LOAD: AVG 0.328844 MAX 0.346696 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98106 LDB: =============== DONE WITH MIGRATION ================ 98106 Info: useSync: 1 useProxySync: 0 PRESSURE: 49268500 -141.568 -157.609 255.466 -157.609 -10.1412 -267.348 255.466 -267.348 -159.766 GPRESSURE: 49268500 -34.7889 -88.2803 371.478 -93.8428 -50.97 -321.876 159.334 -227.554 -149.064 PRESSAVG: 49268500 6.13896 19.8957 66.8625 19.8957 9.51244 -17.4686 66.8625 -17.4686 12.2025 GPRESSAVG: 49268500 6.04934 16.8749 68.8344 17.7898 8.4006 -18.4115 65.5445 -17.9238 12.4062 TIMING: 49268500 CPU: 98106.9, 0.00932347/step Wall: 98106.9, 0.00932346/step, 1.89448 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49268500 1873.6755 10423.1171 6893.5364 99.3983 -81327.3206 541.8710 0.0000 0.0000 24116.4034 -37379.3190 306.4744 -61495.7224 -37205.1480 310.4493 -103.8248 -78.2741 349653.7189 9.2846 8.9520 PRESSURE: 49269000 -385.158 -12.9424 306.836 -12.9424 86.9206 321.506 306.836 321.506 22.6796 GPRESSURE: 49269000 -388.856 -42.2096 332.871 -84.8676 91.9663 174.262 395.156 240.046 47.0081 PRESSAVG: 49269000 28.1938 6.60722 17.5161 6.60722 -53.7374 -17.1314 17.5161 -17.1314 -1.97868 GPRESSAVG: 49269000 27.504 6.54705 18.6524 8.29699 -53.764 -15.9896 15.3965 -17.4266 -0.119037 TIMING: 49269000 CPU: 98111.5, 0.00928102/step Wall: 98111.5, 0.00928102/step, 1.88456 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49269000 1882.2190 10500.0901 6884.7014 88.9921 -81555.2614 494.0933 0.0000 0.0000 24366.3321 -37338.8333 309.6505 -61705.1654 -37161.4920 308.8728 -91.8527 -83.2938 349316.7355 -9.1741 -8.7930 PRESSURE: 49269500 174.407 110.072 287.653 110.072 -467.456 -197.888 287.653 -197.888 -337.058 GPRESSURE: 49269500 111.53 117.462 239.34 255.451 -339.189 -238.841 234.892 -229.019 -393.887 PRESSAVG: 49269500 25.5865 3.20439 -19.5793 3.20439 -69.4292 34.4972 -19.5793 34.4972 24.5189 GPRESSAVG: 49269500 29.016 4.23334 -19.8802 2.90166 -68.249 32.1603 -17.1389 33.2327 23.2572 TIMING: 49269500 CPU: 98116.1, 0.00926767/step Wall: 98116.1, 0.00926767/step, 1.88057 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49269500 1906.0674 10460.1269 6920.8801 92.0702 -81478.3910 605.0949 0.0000 0.0000 24350.7141 -37143.4374 309.4520 -61494.1515 -36978.4076 309.5598 -210.0358 -207.1820 350893.3694 -6.4413 -5.3253 LDB: ============= START OF LOAD BALANCING ============== 98120.4 LDB: ============== END OF LOAD BALANCING =============== 98120.4 LDB: =============== DONE WITH MIGRATION ================ 98120.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98120.8 LDB: Largest compute 3084 load 0.045271 is 13.7% of average load 0.329285 LDB: Average compute 0.011244 is 3.4% of average load 0.329285 LDB: TIME 98120.8 LOAD: AVG 0.329285 MAX 0.356554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98120.8 LOAD: AVG 0.329285 MAX 0.356554 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98120.8 LOAD: AVG 0.329285 MAX 0.346399 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98120.8 LDB: =============== DONE WITH MIGRATION ================ 98120.8 Info: useSync: 1 useProxySync: 0 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 237.155 -164.611 -302.833 -164.611 -124.999 -548.759 -302.833 -548.759 -264.518 GPRESSURE: 49270000 79.5011 -124.726 -164.017 -454.062 14.1123 -504.985 -364.512 -657.109 -122.512 PRESSAVG: 49270000 -47.7307 17.8803 -48.9874 17.8803 30.2756 -13.5638 -48.9874 -13.5638 -5.63974 GPRESSAVG: 49270000 -49.3231 17.6737 -47.6758 17.344 31.7886 -13.7586 -50.7969 -12.3845 -7.10441 TIMING: 49270000 CPU: 98120.8, 0.00928619/step Wall: 98120.8, 0.00928619/step, 1.88303 hours remaining, 3951.109375 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: 49270000 1900.3119 10416.6111 6896.2298 87.6297 -81676.0180 836.5531 0.0000 0.0000 24506.1319 -37032.5506 311.4271 -61538.6825 -36854.1046 309.9568 -50.7874 -9.6327 350476.1990 -7.6983 -8.2130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49270000 PRESSURE: 49270500 -31.7614 81.7545 115.242 81.7545 -125.957 -452.446 115.242 -452.446 -312.848 GPRESSURE: 49270500 -14.4155 29.1687 63.5887 81.06 -103.763 -337.885 49.4399 -543.747 -267.449 PRESSAVG: 49270500 0.536667 -13.4506 -19.9821 -13.4506 -34.8809 -115.179 -19.9821 -115.179 3.26128 GPRESSAVG: 49270500 1.23872 -12.8694 -19.9845 -14.277 -34.4046 -116.138 -18.8575 -114.043 4.42164 TIMING: 49270500 CPU: 98125.4, 0.0092885/step Wall: 98125.4, 0.0092885/step, 1.88221 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49270500 1924.5251 10417.0736 6882.6291 81.7852 -81552.5622 760.7447 0.0000 0.0000 24556.4420 -36929.3625 312.0665 -61485.8045 -36745.8617 310.9495 -156.8554 -128.5423 351380.0540 -10.3610 -9.5814 PRESSURE: 49271000 106.577 -197.924 88.4486 -197.924 -116.779 305.006 88.4486 305.006 -458.497 GPRESSURE: 49271000 216.44 -201.135 -78.0438 -291.046 -96.946 263.24 24.1319 224.027 -516.34 PRESSAVG: 49271000 -15.5774 -16.2263 -21.9553 -16.2263 30.0498 -63.0291 -21.9553 -63.0291 24.3945 GPRESSAVG: 49271000 -14.097 -16.3329 -20.9109 -15.9978 29.0707 -62.4921 -22.7085 -62.6471 22.966 TIMING: 49271000 CPU: 98130.1, 0.0092805/step Wall: 98130.1, 0.0092805/step, 1.8793 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49271000 1927.0154 10375.5095 6877.6376 88.8499 -81057.2228 419.4886 0.0000 0.0000 24517.2810 -36851.4409 311.5688 -61368.7219 -36656.0189 311.0024 -156.2329 -132.2820 350483.7352 12.9556 12.6466 LDB: ============= START OF LOAD BALANCING ============== 98135.3 LDB: ============== END OF LOAD BALANCING =============== 98135.3 LDB: =============== DONE WITH MIGRATION ================ 98135.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98135.7 LDB: Largest compute 3084 load 0.043399 is 13.2% of average load 0.328945 LDB: Average compute 0.011255 is 3.4% of average load 0.328945 LDB: TIME 98135.7 LOAD: AVG 0.328945 MAX 0.356775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98135.7 LOAD: AVG 0.328945 MAX 0.356775 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98135.7 LOAD: AVG 0.328945 MAX 0.346646 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98135.7 LDB: =============== DONE WITH MIGRATION ================ 98135.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49271500 365.711 125.782 -49.3724 125.782 147.628 136.746 -49.3724 136.746 537.06 GPRESSURE: 49271500 464.371 -13.86 -31.3679 108.337 141.413 -0.86117 2.13895 39.6741 451.991 PRESSAVG: 49271500 -76.3141 -31.796 -36.4721 -31.796 -19.458 -68.0385 -36.4721 -68.0385 23.6038 GPRESSAVG: 49271500 -75.0903 -33.0983 -36.8987 -28.7979 -18.6611 -69.3775 -34.8058 -69.7352 23.8712 TIMING: 49271500 CPU: 98134.7, 0.00929874/step Wall: 98134.7, 0.00929874/step, 1.8817 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49271500 1916.9747 10532.0136 6836.6080 88.7502 -81749.8175 836.3199 0.0000 0.0000 24657.9508 -36881.2004 313.3564 -61539.1511 -36697.6169 311.1197 350.1331 352.5921 349518.5396 -24.0561 -23.2934 PRESSURE: 49272000 454.645 290.982 -296.392 290.982 414.796 392.903 -296.392 392.903 791.435 GPRESSURE: 49272000 449.94 133.611 -217.842 101.67 604.155 469.949 -7.25206 272.042 664.718 PRESSAVG: 49272000 4.55141 30.9758 -29.8719 30.9758 26.2369 1.71793 -29.8719 1.71793 27.1112 GPRESSAVG: 49272000 4.96204 33.9598 -31.1084 31.7474 27.4836 1.71199 -29.1556 3.92513 27.6824 TIMING: 49272000 CPU: 98139.4, 0.00930134/step Wall: 98139.4, 0.00930134/step, 1.88094 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49272000 1911.2086 10514.0915 6882.8014 95.4894 -81504.5126 714.7625 0.0000 0.0000 24352.7408 -37033.4185 309.4778 -61386.1592 -36861.5009 310.8053 553.6253 572.9378 348926.8421 19.2998 20.0427 PRESSURE: 49272500 339.06 -131.723 144.25 -131.723 207.741 184.649 144.25 184.649 -536.95 GPRESSURE: 49272500 299.465 5.36272 81.6583 -53.4188 220.212 190.505 16.5824 262.17 -456.824 PRESSAVG: 49272500 34.2136 13.6889 32.9517 13.6889 -92.0455 6.18975 32.9517 6.18975 9.55817 GPRESSAVG: 49272500 34.3741 13.2036 35.3161 13.8043 -91.7013 5.95219 28.9053 6.96471 8.81364 TIMING: 49272500 CPU: 98144, 0.00929333/step Wall: 98144, 0.00929333/step, 1.87803 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49272500 1842.0097 10450.0189 6895.0859 84.4759 -81574.4660 669.5130 0.0000 0.0000 24473.4817 -37159.8807 311.0122 -61633.3624 -36979.6655 309.7983 3.2838 20.9512 350732.1620 -16.0912 -16.1712 LDB: ============= START OF LOAD BALANCING ============== 98150.2 LDB: ============== END OF LOAD BALANCING =============== 98150.2 LDB: =============== DONE WITH MIGRATION ================ 98150.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98150.6 LDB: Largest compute 3083 load 0.047024 is 14.3% of average load 0.328633 LDB: Average compute 0.011229 is 3.4% of average load 0.328633 LDB: TIME 98150.6 LOAD: AVG 0.328633 MAX 0.361839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98150.6 LOAD: AVG 0.328633 MAX 0.361839 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98150.6 LOAD: AVG 0.328633 MAX 0.346255 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98150.6 LDB: =============== DONE WITH MIGRATION ================ 98150.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49273000 -186.852 -91.222 -407.292 -91.222 360.697 80.0338 -407.292 80.0338 156.119 GPRESSURE: 49273000 -136.124 76.1243 -451.035 2.4861 432.999 -24.8666 -385.261 8.33561 74.7128 PRESSAVG: 49273000 -38.6864 47.3666 -66.0657 47.3666 102.542 -55.1383 -66.0657 -55.1383 -6.12924 GPRESSAVG: 49273000 -38.1138 49.7401 -66.5143 47.9092 102.933 -53.2097 -64.0883 -55.9843 -6.56956 TIMING: 49273000 CPU: 98148.7, 0.00943939/step Wall: 98148.7, 0.00943939/step, 1.90623 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49273000 1903.1955 10434.2912 6852.8089 87.1756 -81587.0101 753.3278 0.0000 0.0000 24452.3512 -37103.8599 310.7437 -61556.2111 -36926.5428 310.4664 109.9883 123.8626 350727.8907 19.2420 19.4167 PRESSURE: 49273500 514.258 -104.079 -41.8314 -104.079 -437.449 -123.322 -41.8314 -123.322 137.449 GPRESSURE: 49273500 659.24 -276.299 -151.056 -113.381 -396.584 -127.321 102.124 -31.9255 70.2365 PRESSAVG: 49273500 65.5658 -6.49141 -88.2548 -6.49141 -51.4241 -50.4574 -88.2548 -50.4574 -26.6063 GPRESSAVG: 49273500 64.4325 -7.23944 -88.6389 -7.88983 -53.2502 -51.737 -88.862 -49.9819 -26.385 TIMING: 49273500 CPU: 98153.4, 0.00929411/step Wall: 98153.4, 0.0092941/step, 1.8756 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49273500 1960.1500 10502.0035 6888.0478 99.6429 -81323.9696 595.2300 0.0000 0.0000 24303.1610 -36975.7345 308.8477 -61278.8955 -36809.2662 310.3588 71.4191 110.9643 351146.8908 -4.1548 -5.0676 PRESSURE: 49274000 391.267 -266.782 -198.239 -266.782 117.505 243.022 -198.239 243.022 351.221 GPRESSURE: 49274000 436.009 -95.2403 -160.975 -209.071 162.063 71.1499 -26.0515 346.428 273.862 PRESSAVG: 49274000 30.078 10.0874 3.49447 10.0874 40.5411 -25.7141 3.49447 -25.7141 -3.38194 GPRESSAVG: 49274000 30.5721 10.5931 4.69451 10.8125 39.3082 -25.1101 2.05932 -24.5 -2.62229 TIMING: 49274000 CPU: 98158, 0.00928967/step Wall: 98158, 0.00928968/step, 1.87342 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49274000 1951.6228 10516.6250 6881.1659 94.4979 -81742.8971 779.5660 0.0000 0.0000 24431.7572 -37087.6623 310.4819 -61519.4195 -36920.3836 310.6406 286.6639 290.6445 350426.9866 22.4124 22.4193 PRESSURE: 49274500 300.827 -46.2684 152.761 -46.2684 205.78 -82.4716 152.761 -82.4716 68.3953 GPRESSURE: 49274500 362.344 92.0706 156.69 64.0504 236.249 -133.397 29.5068 40.9657 55.7023 PRESSAVG: 49274500 18.484 34.2732 3.39355 34.2732 -61.7171 36.403 3.39355 36.403 18.9145 GPRESSAVG: 49274500 18.3791 36.6194 2.96167 32.5119 -60.6455 35.8326 2.6924 38.8053 18.7362 TIMING: 49274500 CPU: 98162.7, 0.00929891/step Wall: 98162.7, 0.00929891/step, 1.87399 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49274500 1886.2091 10510.6004 6882.8876 85.1993 -81594.8160 738.7791 0.0000 0.0000 24488.3824 -37002.7582 311.2015 -61491.1405 -36837.2829 309.3452 191.6676 218.0986 350708.9051 -8.1062 -7.8434 LDB: ============= START OF LOAD BALANCING ============== 98165.1 LDB: ============== END OF LOAD BALANCING =============== 98165.1 LDB: =============== DONE WITH MIGRATION ================ 98165.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98165.5 LDB: Largest compute 3084 load 0.046594 is 14.2% of average load 0.328552 LDB: Average compute 0.011222 is 3.4% of average load 0.328552 LDB: TIME 98165.5 LOAD: AVG 0.328552 MAX 0.360334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98165.5 LOAD: AVG 0.328552 MAX 0.360334 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98165.5 LOAD: AVG 0.328552 MAX 0.346363 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98165.5 LDB: =============== DONE WITH MIGRATION ================ 98165.5 Info: useSync: 1 useProxySync: 0 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 356.555 -9.79182 52.3409 -9.79182 81.408 -71.4168 52.3409 -71.4168 110.19 GPRESSURE: 49275000 350.88 11.3723 171.405 -118.654 127.532 -150.932 -64.9382 -33.8589 161.974 PRESSAVG: 49275000 -9.35772 -12.6584 -9.7886 -12.6584 -8.51047 22.6223 -9.7886 22.6223 9.19927 GPRESSAVG: 49275000 -7.28023 -12.515 -9.78221 -11.8485 -7.18104 24.8655 -10.1683 19.8287 6.82114 TIMING: 49275000 CPU: 98167.3, 0.00929448/step Wall: 98167.3, 0.00929448/step, 1.8718 hours remaining, 3951.109375 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: 49275000 1893.0455 10459.6717 6853.6894 88.6440 -81716.7663 726.2606 0.0000 0.0000 24389.8333 -37305.6217 309.9492 -61695.4550 -37125.9820 309.3421 182.7175 213.4622 350428.5243 -2.8896 -2.5467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49275000 PRESSURE: 49275500 -349.152 -104.545 373.937 -104.545 -1.47733 20.7108 373.937 20.7108 -546.246 GPRESSURE: 49275500 -266.509 -43.4126 389.069 -130.095 129.425 78.3824 366.567 64.576 -739.099 PRESSAVG: 49275500 -17.4044 51.7999 41.1264 51.7999 -25.3517 12.5066 41.1264 12.5066 -18.8097 GPRESSAVG: 49275500 -16.2859 50.3595 40.4148 52.6971 -25.9951 12.5118 42.5367 14.9177 -19.8605 TIMING: 49275500 CPU: 98172, 0.0092786/step Wall: 98172, 0.00927861/step, 1.86732 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49275500 1907.1137 10399.4998 6880.9838 85.0687 -81290.5556 547.6518 0.0000 0.0000 24111.8792 -37358.3587 306.4169 -61470.2379 -37175.8750 308.5940 -298.9584 -292.0607 349741.9062 -20.5220 -20.7138 PRESSURE: 49276000 -627.727 -204.572 -153.628 -204.572 -398.162 -239.126 -153.628 -239.126 1.96984 GPRESSURE: 49276000 -588.545 -138.167 -85.2007 -300.044 -249.186 -138.864 -173.978 -225.889 -68.4306 PRESSAVG: 49276000 33.0726 59.9827 45.0161 59.9827 -1.64316 21.0746 45.0161 21.0746 -18.4682 GPRESSAVG: 49276000 33.4822 60.1446 45.7092 62.288 -0.879995 23.7695 44.1542 20.3796 -17.2527 TIMING: 49276000 CPU: 98176.6, 0.00926145/step Wall: 98176.6, 0.00926144/step, 1.86258 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49276000 1927.4935 10367.6160 6859.5479 94.2308 -81550.8275 623.6751 0.0000 0.0000 24422.0714 -37256.1928 310.3589 -61678.2642 -37076.0867 308.8198 -341.3064 -302.0537 349770.7592 4.3204 5.1165 LDB: ============= START OF LOAD BALANCING ============== 98180 LDB: ============== END OF LOAD BALANCING =============== 98180 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98180 LDB: ============= START OF LOAD BALANCING ============== 98180.3 LDB: Largest compute 3083 load 0.045635 is 13.8% of average load 0.330640 LDB: Average compute 0.011242 is 3.4% of average load 0.330640 LDB: TIME 98180.3 LOAD: AVG 0.33064 MAX 0.358174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98180.3 LOAD: AVG 0.33064 MAX 0.358174 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98180.3 LOAD: AVG 0.33064 MAX 0.34797 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98180.4 LDB: =============== DONE WITH MIGRATION ================ 98180.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49276500 -546.576 448.639 275.729 448.639 -537.961 56.0697 275.729 56.0697 -72.9318 GPRESSURE: 49276500 -501.275 338.702 222.07 350.906 -482.682 144.916 188.014 -178.931 -146.073 PRESSAVG: 49276500 42.3902 96.7573 9.49174 96.7573 -0.40381 15.196 9.49174 15.196 -7.7797 GPRESSAVG: 49276500 41.1165 97.1693 11.1661 96.0275 0.645125 15.676 8.51655 14.9115 -7.9007 TIMING: 49276500 CPU: 98181.2, 0.0092883/step Wall: 98181.2, 0.0092883/step, 1.86669 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49276500 1884.2759 10509.3522 6858.7924 99.6264 -81536.3814 691.1825 0.0000 0.0000 24227.6674 -37265.4846 307.8883 -61493.1520 -37084.2469 308.3817 -385.8227 -376.6765 350526.5161 11.4022 11.2870 PRESSURE: 49277000 203.778 341.984 469.827 341.984 53.9687 -70.6652 469.827 -70.6652 81.1878 GPRESSURE: 49277000 207.222 164.942 538.113 242.813 163.068 26.3007 463.527 -144.798 27.4727 PRESSAVG: 49277000 13.615 46.6211 12.0189 46.6211 19.4561 25.9284 12.0189 25.9284 -3.33277 GPRESSAVG: 49277000 14.242 46.1405 12.7766 46.4308 18.4284 26.8018 11.8779 26.5349 -3.50757 TIMING: 49277000 CPU: 98185.9, 0.00930465/step Wall: 98185.9, 0.00930465/step, 1.86868 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49277000 1910.1422 10487.4296 6934.2169 97.9046 -81465.2711 791.9016 0.0000 0.0000 24398.2305 -36845.4457 310.0559 -61243.6762 -36674.2055 309.7370 112.9780 132.5873 350473.4702 9.9128 9.7209 PRESSURE: 49277500 58.3746 309.756 11.5946 309.756 132.152 308.607 11.5946 308.607 119.635 GPRESSURE: 49277500 293.031 360.716 86.6035 325.831 -14.6137 414.465 45.7048 91.797 169.529 PRESSAVG: 49277500 12.1725 55.1523 -1.44257 55.1523 -22.0512 1.49557 -1.44257 1.49557 1.82679 GPRESSAVG: 49277500 12.2332 55.8902 -3.00235 56.2672 -19.8376 1.21579 -3.05626 1.431 2.20741 TIMING: 49277500 CPU: 98190.5, 0.00932765/step Wall: 98190.5, 0.00932765/step, 1.87201 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49277500 2030.1766 10430.6613 6854.8766 105.2818 -81386.1169 614.7786 0.0000 0.0000 24488.0424 -36862.2995 311.1972 -61350.3419 -36677.2929 311.1967 103.3873 149.3155 350259.5887 -2.6840 -1.7990 LDB: ============= START OF LOAD BALANCING ============== 98194.9 LDB: ============== END OF LOAD BALANCING =============== 98194.9 LDB: =============== DONE WITH MIGRATION ================ 98194.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98195.2 LDB: Largest compute 3083 load 0.045341 is 13.8% of average load 0.329668 LDB: Average compute 0.011241 is 3.4% of average load 0.329668 LDB: TIME 98195.2 LOAD: AVG 0.329668 MAX 0.36169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98195.3 LOAD: AVG 0.329668 MAX 0.36169 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98195.3 LOAD: AVG 0.329668 MAX 0.347304 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98195.3 LDB: =============== DONE WITH MIGRATION ================ 98195.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49278000 -59.2327 -588.469 -72.1586 -588.469 601.443 88.4056 -72.1586 88.4056 929.084 GPRESSURE: 49278000 -67.7177 -420.304 -146.774 -283.164 698.445 134.924 -116.927 154.066 904.423 PRESSAVG: 49278000 -19.1248 7.46077 17.6235 7.46077 43.6727 16.2466 17.6235 16.2466 40.5553 GPRESSAVG: 49278000 -20.6316 11.1562 16.7836 7.21182 43.666 14.1942 19.0229 17.7275 41.0774 TIMING: 49278000 CPU: 98195.2, 0.0093125/step Wall: 98195.2, 0.0093125/step, 1.86767 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49278000 1934.0557 10480.0168 6886.2315 87.6918 -82001.1247 1051.9390 0.0000 0.0000 24579.8503 -36981.3396 312.3639 -61561.1899 -36795.8605 311.5773 490.4313 511.7168 348808.9653 21.7011 21.3706 PRESSURE: 49278500 -316.851 306.55 -52.8743 306.55 272.53 -89.3539 -52.8743 -89.3539 -389.46 GPRESSURE: 49278500 -317.941 221.616 -58.0734 242.482 236.725 -113.694 -60.2466 -45.8451 -287.996 PRESSAVG: 49278500 -70.4072 1.12452 -46.9364 1.12452 69.3171 37.6655 -46.9364 37.6655 -14.9556 GPRESSAVG: 49278500 -70.3323 1.84629 -47.1592 0.471264 69.6292 38.0688 -47.0514 39.5087 -14.2311 TIMING: 49278500 CPU: 98199.8, 0.00924739/step Wall: 98199.8, 0.00924739/step, 1.85333 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49278500 1924.5654 10607.3008 6912.6844 91.8507 -81533.1753 545.8345 0.0000 0.0000 24413.6142 -37037.3252 310.2514 -61450.9394 -36854.9062 311.3794 -144.5935 -123.0708 349627.2761 -5.3486 -4.9781 PRESSURE: 49279000 506.261 353.7 81.6496 353.7 -472.499 260.995 81.6496 260.995 112.863 GPRESSURE: 49279000 608.644 389.625 101.985 197.061 -358.805 110.498 123.982 220.66 -37.4341 PRESSAVG: 49279000 60.7482 -6.25754 -49.0995 -6.25754 -11.1316 -7.6541 -49.0995 -7.6541 -3.26722 GPRESSAVG: 49279000 62.1317 -8.26349 -48.3658 -6.71554 -10.0712 -6.69009 -49.1976 -10.1927 -3.51003 TIMING: 49279000 CPU: 98204.5, 0.00926914/step Wall: 98204.5, 0.00926914/step, 1.8564 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49279000 1905.0945 10568.1091 6937.1018 75.9593 -81999.4873 858.4144 0.0000 0.0000 24445.5958 -37209.2124 310.6578 -61654.8082 -37020.5701 310.4903 48.8749 70.8015 349560.2177 15.4498 16.1835 LDB: ============= START OF LOAD BALANCING ============== 98209.7 LDB: ============== END OF LOAD BALANCING =============== 98209.7 LDB: =============== DONE WITH MIGRATION ================ 98209.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98210.1 LDB: Largest compute 3084 load 0.052696 is 16.0% of average load 0.329932 LDB: Average compute 0.011258 is 3.4% of average load 0.329932 LDB: TIME 98210.1 LOAD: AVG 0.329932 MAX 0.357166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98210.1 LOAD: AVG 0.329932 MAX 0.357166 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98210.1 LOAD: AVG 0.329932 MAX 0.347562 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98210.1 LDB: =============== DONE WITH MIGRATION ================ 98210.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49279500 492.782 419.985 -46.3285 419.985 306.943 92.3218 -46.3285 92.3218 169.666 GPRESSURE: 49279500 466.526 282.564 -78.8323 447.93 332.949 55.1817 -68.1116 46.5821 244.842 PRESSAVG: 49279500 15.046 15.073 -23.4747 15.073 -14.0675 -21.4495 -23.4747 -21.4495 3.99696 GPRESSAVG: 49279500 14.8536 14.8292 -22.0229 16.7437 -13.4314 -22.5246 -24.1179 -22.6319 5.16388 TIMING: 49279500 CPU: 98209.1, 0.00931239/step Wall: 98209.1, 0.00931239/step, 1.86377 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49279500 1900.6385 10598.7814 6843.8351 95.1219 -81881.2648 829.8591 0.0000 0.0000 24240.9002 -37372.1285 308.0565 -61613.0287 -37199.5179 310.0635 323.1302 348.1056 348160.6123 1.6585 2.1954 PRESSURE: 49280000 -51.8404 204.352 301.18 204.352 -32.9488 -493.048 301.18 -493.048 260.838 GPRESSURE: 49280000 -77.3381 289.224 236.298 81.7642 -37.0889 -371.471 316.653 -696.749 360.948 PRESSAVG: 49280000 51.1394 59.6699 -11.8091 59.6699 -55.4578 -56.9993 -11.8091 -56.9993 19.5218 GPRESSAVG: 49280000 50.9198 59.4797 -12.0203 56.1233 -57.7781 -56.933 -13.9877 -55.4862 20.5127 TIMING: 49280000 CPU: 98213.8, 0.00927412/step Wall: 98213.8, 0.00927412/step, 1.85482 hours remaining, 3951.109375 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: 49280000 1834.3666 10373.9077 6846.1237 101.9352 -81621.7751 735.2001 0.0000 0.0000 24438.9347 -37291.3071 310.5732 -61730.2418 -37117.3310 309.2311 58.6828 82.1738 349401.3152 5.0678 4.5515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49280000 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: 49280500 850.848 185.381 158.792 185.381 257.297 -74.3348 158.792 -74.3348 163.845 GPRESSURE: 49280500 793.33 145.556 186.396 16.981 303.254 0.276314 265.027 -0.606169 191.764 PRESSAVG: 49280500 31.1672 15.1914 8.21292 15.1914 -11.3795 -83.5578 8.21292 -83.5578 22.8385 GPRESSAVG: 49280500 30.5021 16.1186 8.25865 16.6674 -11.1377 -82.9761 9.79663 -85.5104 22.8659 TIMING: 49280500 CPU: 98218.4, 0.00927955/step Wall: 98218.4, 0.00927955/step, 1.85462 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49280500 1882.9768 10314.2701 6885.5637 107.1588 -81277.8589 491.8638 0.0000 0.0000 24295.4308 -37300.5949 308.7495 -61596.0257 -37121.1837 309.0642 423.9971 429.4493 349399.5686 14.2088 14.0767 LDB: ============= START OF LOAD BALANCING ============== 98224.6 LDB: ============== END OF LOAD BALANCING =============== 98224.6 LDB: =============== DONE WITH MIGRATION ================ 98224.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98224.9 LDB: Largest compute 3084 load 0.046665 is 14.2% of average load 0.328822 LDB: Average compute 0.011233 is 3.4% of average load 0.328822 LDB: TIME 98224.9 LOAD: AVG 0.328822 MAX 0.357693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98224.9 LOAD: AVG 0.328822 MAX 0.357693 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98224.9 LOAD: AVG 0.328822 MAX 0.346318 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98224.9 LDB: =============== DONE WITH MIGRATION ================ 98225 Info: useSync: 1 useProxySync: 0 PRESSURE: 49281000 148.211 349.947 -130.577 349.947 266.036 7.1952 -130.577 7.1952 237.563 GPRESSURE: 49281000 135.752 492.287 -236.878 168.263 292.372 -10.1028 -87.3983 82.3849 263.824 PRESSAVG: 49281000 10.8397 0.797195 -30.1814 0.797195 -5.49665 -57.5856 -30.1814 -57.5856 22.0611 GPRESSAVG: 49281000 9.55148 0.759892 -30.9566 -0.249518 -6.11004 -59.1407 -31.5278 -57.574 23.013 TIMING: 49281000 CPU: 98223, 0.00931705/step Wall: 98223, 0.00931705/step, 1.86082 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49281000 1888.9126 10441.3858 6878.3482 78.7438 -81853.8806 791.7574 0.0000 0.0000 24473.5588 -37301.1739 311.0132 -61774.7327 -37124.5769 308.3557 217.2698 230.6493 349274.0644 9.1347 8.8182 PRESSURE: 49281500 -254.209 -24.851 313.185 -24.851 -193.662 -155.693 313.185 -155.693 -856.229 GPRESSURE: 49281500 -289.151 -211.944 291.262 84.4137 -184.307 -132.59 162.952 -268.042 -755.387 PRESSAVG: 49281500 -7.15723 8.28996 0.556728 8.28996 13.7611 -46.4302 0.556728 -46.4302 -20.6655 GPRESSAVG: 49281500 -7.27255 8.16491 2.29283 9.96478 13.9551 -44.3883 1.10939 -46.7582 -20.0308 TIMING: 49281500 CPU: 98227.7, 0.00925057/step Wall: 98227.7, 0.00925057/step, 1.84626 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49281500 1915.8656 10449.9659 6892.8050 94.8811 -81212.4173 392.2571 0.0000 0.0000 24534.1467 -36932.4959 311.7831 -61466.6426 -36745.6542 309.3134 -434.6999 -409.6154 351066.3903 -4.6872 -4.4494 PRESSURE: 49282000 648.647 12.6809 198.868 12.6809 335.3 10.4656 198.868 10.4656 700.1 GPRESSURE: 49282000 635.602 -61.7136 146.163 46.8282 413.323 -69.2603 59.7089 -12.8095 725.974 PRESSAVG: 49282000 6.25409 13.4052 -4.81454 13.4052 -6.27287 -46.7682 -4.81454 -46.7682 -40.2811 GPRESSAVG: 49282000 6.8468 11.9907 -4.07448 14.3418 -5.19831 -47.2067 -3.47497 -48.2172 -42.3856 TIMING: 49282000 CPU: 98232.3, 0.00922995/step Wall: 98232.3, 0.00922995/step, 1.84086 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49282000 1864.6343 10583.1769 6884.2324 92.0137 -81330.3033 629.7497 0.0000 0.0000 24514.0615 -36762.4348 311.5279 -61276.4964 -36578.8194 311.5270 561.3489 591.6331 349390.9781 -13.4333 -13.5790 PRESSURE: 49282500 -144.309 320.297 116.085 320.297 -188.879 292.536 116.085 292.536 140.626 GPRESSURE: 49282500 12.0743 257.796 76.3612 135.619 -232.968 193.703 136.326 172.72 122.057 PRESSAVG: 49282500 67.4035 -46.7922 44.7763 -46.7922 6.23103 -48.6898 44.7763 -48.6898 -7.68495 GPRESSAVG: 49282500 66.7785 -48.036 45.2279 -46.6916 5.74611 -48.6871 45.8332 -48.0643 -6.28751 TIMING: 49282500 CPU: 98237, 0.00935289/step Wall: 98237, 0.00935289/step, 1.86408 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49282500 1953.1219 10541.3580 6880.7134 93.2597 -81314.4768 478.7569 0.0000 0.0000 24506.5468 -36860.7202 311.4324 -61367.2670 -36677.1883 311.5711 -64.1871 -32.9456 350840.1606 21.9832 22.0790 LDB: ============= START OF LOAD BALANCING ============== 98239.4 LDB: ============== END OF LOAD BALANCING =============== 98239.4 LDB: =============== DONE WITH MIGRATION ================ 98239.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98239.8 LDB: Largest compute 3083 load 0.043998 is 13.4% of average load 0.328600 LDB: Average compute 0.011238 is 3.4% of average load 0.328600 LDB: TIME 98239.8 LOAD: AVG 0.3286 MAX 0.350564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98239.8 LOAD: AVG 0.3286 MAX 0.350564 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98239.8 LOAD: AVG 0.3286 MAX 0.346373 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98239.8 LDB: =============== DONE WITH MIGRATION ================ 98239.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49283000 162.205 -144.21 -56.803 -144.21 463.069 -93.0406 -56.803 -93.0406 -140.698 GPRESSURE: 49283000 227.196 -289.485 -115.738 -189.255 393.603 -208.844 -80.4582 -109.252 -137.037 PRESSAVG: 49283000 -37.6267 -39.628 5.63652 -39.628 -35.2526 -55.9594 5.63652 -55.9594 -12.1929 GPRESSAVG: 49283000 -36.8688 -39.4844 5.52488 -37.173 -36.8981 -58.7653 6.53931 -55.0533 -10.9675 TIMING: 49283000 CPU: 98241.6, 0.00928822/step Wall: 98241.6, 0.00928822/step, 1.8499 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49283000 1954.3720 10470.9960 6873.8280 94.0102 -81639.3286 812.7384 0.0000 0.0000 24423.1458 -37010.2381 310.3725 -61433.3840 -36836.4398 310.2699 161.5253 161.2540 348728.5727 -28.3574 -28.2448 PRESSURE: 49283500 -190.43 13.1354 36.5297 13.1354 -312.092 19.7439 36.5297 19.7439 -277.99 GPRESSURE: 49283500 -87.2182 -44.5293 -142.093 -194.308 -396.886 44.5526 51.9607 85.5635 -143.534 PRESSAVG: 49283500 13.4659 -42.8086 -24.0444 -42.8086 64.1742 -4.00919 -24.0444 -4.00919 11.2273 GPRESSAVG: 49283500 13.5824 -41.1752 -23.4286 -44.0067 66.2214 -2.75865 -22.668 -5.36792 8.99354 TIMING: 49283500 CPU: 98246.2, 0.00925274/step Wall: 98246.2, 0.00925274/step, 1.84155 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49283500 1892.3069 10527.6339 6866.2264 92.5227 -81068.9864 412.3299 0.0000 0.0000 24248.0298 -37029.9368 308.1471 -61277.9666 -36863.7264 310.4045 -260.1708 -209.2126 351252.3226 29.6225 29.5991 PRESSURE: 49284000 -165.333 64.8343 -53.2634 64.8343 444.93 275.814 -53.2634 275.814 -484.888 GPRESSURE: 49284000 -112.263 41.8913 158.361 -62.0511 278.681 355.393 -232.291 258.455 -300.806 PRESSAVG: 49284000 8.30552 -23.6464 -48.4349 -23.6464 19.8546 10.1269 -48.4349 10.1269 -15.1895 GPRESSAVG: 49284000 7.80941 -24.6288 -46.2105 -23.046 19.5722 8.92114 -51.3142 9.42408 -14.9252 TIMING: 49284000 CPU: 98250.9, 0.00924642/step Wall: 98250.9, 0.00924642/step, 1.83901 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49284000 1923.5583 10430.8125 6878.3383 96.5387 -81375.7906 755.6931 0.0000 0.0000 24451.9741 -36838.8757 310.7389 -61290.8498 -36657.8818 310.5518 -68.4303 -44.7960 351409.4860 4.3236 4.1521 LDB: ============= START OF LOAD BALANCING ============== 98254.2 LDB: ============== END OF LOAD BALANCING =============== 98254.2 LDB: =============== DONE WITH MIGRATION ================ 98254.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98254.6 LDB: Largest compute 3083 load 0.048366 is 14.7% of average load 0.329089 LDB: Average compute 0.011231 is 3.4% of average load 0.329089 LDB: TIME 98254.6 LOAD: AVG 0.329089 MAX 0.357947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98254.6 LOAD: AVG 0.329089 MAX 0.357947 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98254.6 LOAD: AVG 0.329089 MAX 0.346786 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98254.6 LDB: =============== DONE WITH MIGRATION ================ 98254.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49284500 670.713 -42.1412 -323.442 -42.1412 -132.02 -239.149 -323.442 -239.149 -92.3279 GPRESSURE: 49284500 751.723 -240.161 -217.007 -116.045 -211.531 -289.396 -262.915 -162.002 15.2297 PRESSAVG: 49284500 4.60825 -6.86936 -60.447 -6.86936 -33.7609 9.77074 -60.447 9.77074 -2.62571 GPRESSAVG: 49284500 4.73932 -8.4819 -60.6678 -5.54385 -33.4813 10.0629 -61.3648 9.2472 -1.35671 TIMING: 49284500 CPU: 98255.5, 0.00928183/step Wall: 98255.5, 0.00928183/step, 1.84476 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49284500 1954.5224 10465.9725 6945.7665 83.9153 -81534.1339 850.1130 0.0000 0.0000 24465.7913 -36768.0529 310.9145 -61233.8441 -36587.6230 311.3883 148.7884 185.1404 351776.1155 -10.5928 -10.0329 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 99.2648 200.054 -163.177 200.054 142.293 -306.158 -163.177 -306.158 778.222 GPRESSURE: 49285000 113.72 193.797 -15.3012 35.1135 136.938 -306.943 -131.466 -376.662 760.665 PRESSAVG: 49285000 51.79 -39.0101 3.64874 -39.0101 -26.9359 19.2072 3.64874 19.2072 7.4512 GPRESSAVG: 49285000 51.9681 -35.3349 2.38876 -39.0538 -24.2831 18.8004 3.24082 17.4491 5.605 TIMING: 49285000 CPU: 98260.2, 0.00932546/step Wall: 98260.2, 0.00932546/step, 1.85214 hours remaining, 3951.109375 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: 49285000 1883.1213 10491.2966 7002.9948 95.9869 -81341.3903 639.9537 0.0000 0.0000 24591.2438 -36636.7931 312.5087 -61228.0370 -36454.5964 310.9092 339.9266 337.1076 351543.8756 10.7684 11.0967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49285000 PRESSURE: 49285500 -364.348 -106.336 -79.5821 -106.336 46.4258 40.5665 -79.5821 40.5665 -347.221 GPRESSURE: 49285500 -287.528 -69.5922 -32.1841 -175.365 11.8699 206.035 -277.648 56.6848 -297.406 PRESSAVG: 49285500 6.02081 20.666 -37.01 20.666 -40.4548 22.9595 -37.01 22.9595 -11.1206 GPRESSAVG: 49285500 7.23979 19.4159 -35.235 21.7177 -41.3655 23.5468 -36.4557 24.0936 -11.5261 TIMING: 49285500 CPU: 98264.8, 0.00925424/step Wall: 98264.8, 0.00925424/step, 1.83671 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49285500 1930.0973 10548.9623 6886.5930 93.4951 -81004.7206 394.4514 0.0000 0.0000 24749.2485 -36401.8729 314.5167 -61151.1214 -36218.4932 312.4251 -221.7147 -191.0212 352444.3432 -15.1849 -15.2173 LDB: ============= START OF LOAD BALANCING ============== 98269.1 LDB: ============== END OF LOAD BALANCING =============== 98269.1 LDB: =============== DONE WITH MIGRATION ================ 98269.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98269.5 LDB: Largest compute 3083 load 0.046813 is 14.4% of average load 0.326092 LDB: Average compute 0.011149 is 3.4% of average load 0.326092 LDB: TIME 98269.5 LOAD: AVG 0.326092 MAX 0.351335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98269.5 LOAD: AVG 0.326092 MAX 0.351335 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98269.5 LOAD: AVG 0.326092 MAX 0.343806 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98269.5 LDB: =============== DONE WITH MIGRATION ================ 98269.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49286000 200.349 140.18 -6.5948 140.18 471.465 -300.262 -6.59481 -300.262 425.543 GPRESSURE: 49286000 181.362 55.9468 32.7091 146.085 496.858 -425.307 -53.387 -144.709 444.937 PRESSAVG: 49286000 -22.5813 6.19122 -61.2947 6.19122 6.95988 -1.07948 -61.2947 -1.07948 8.0059 GPRESSAVG: 49286000 -22.4555 5.50621 -60.8474 5.15668 7.28598 -1.20579 -61.8669 -0.0936911 7.89277 TIMING: 49286000 CPU: 98269.4, 0.00925915/step Wall: 98269.4, 0.00925915/step, 1.8364 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49286000 1883.9370 10415.7341 6894.9945 85.9067 -81212.2232 799.5566 0.0000 0.0000 24644.1344 -36487.9599 313.1809 -61132.0944 -36296.1632 312.2364 365.7856 374.3855 352015.2618 -2.5385 -2.4256 PRESSURE: 49286500 389.902 47.7787 -109.286 47.7787 384.925 189.863 -109.286 189.863 725.439 GPRESSURE: 49286500 518.468 -15.7534 -251.219 -164.879 523.845 88.4593 -74.7564 -49.5415 571.658 PRESSAVG: 49286500 -23.0748 10.9326 -29.8051 10.9326 23.3513 -31.7583 -29.8051 -31.7583 -15.3474 GPRESSAVG: 49286500 -23.3841 12.9941 -29.851 11.0758 23.3627 -31.6541 -28.1987 -35.1914 -16.6146 TIMING: 49286500 CPU: 98274, 0.00920287/step Wall: 98274, 0.00920287/step, 1.82396 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49286500 1918.6621 10347.0071 6925.4584 81.6552 -81392.7372 765.0760 0.0000 0.0000 24399.7115 -36955.1669 310.0747 -61354.8784 -36766.2565 311.2925 500.0890 537.9903 350470.7854 -5.0236 -5.5453 PRESSURE: 49287000 -65.7539 275.64 0.826666 275.64 -174.048 -224.411 0.826666 -224.411 -263.395 GPRESSURE: 49287000 -4.26871 196.827 14.0689 299.223 -189.223 -69.2776 -32.3782 -61.4627 -248.841 PRESSAVG: 49287000 -66.9533 8.12753 -43.1016 8.12753 4.34652 -36.7754 -43.1016 -36.7754 -3.21482 GPRESSAVG: 49287000 -66.1085 5.43461 -43.06 8.94296 4.0198 -37.0193 -44.2751 -37.4429 -2.20042 TIMING: 49287000 CPU: 98278.7, 0.00930573/step Wall: 98278.7, 0.00930573/step, 1.84305 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49287000 1903.5759 10501.8953 6840.8972 94.8509 -81408.7602 605.4019 0.0000 0.0000 24395.0250 -37067.1140 310.0152 -61462.1390 -36882.8350 310.3417 -167.7323 -147.4443 351675.9369 -21.9405 -21.4297 LDB: ============= START OF LOAD BALANCING ============== 98283.9 LDB: ============== END OF LOAD BALANCING =============== 98283.9 LDB: =============== DONE WITH MIGRATION ================ 98283.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98284.3 LDB: Largest compute 3083 load 0.049082 is 14.9% of average load 0.329470 LDB: Average compute 0.011235 is 3.4% of average load 0.329470 LDB: TIME 98284.3 LOAD: AVG 0.32947 MAX 0.352249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98284.3 LOAD: AVG 0.32947 MAX 0.352249 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98284.3 LOAD: AVG 0.32947 MAX 0.34693 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98284.3 LDB: =============== DONE WITH MIGRATION ================ 98284.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49287500 214.535 -15.845 -194.998 -15.845 602.716 119.237 -194.998 119.237 110.752 GPRESSURE: 49287500 243.829 -4.25426 -61.4774 56.3354 505.905 124.359 -376.402 23.5423 258.233 PRESSAVG: 49287500 -10.578 12.4428 -37.6083 12.4428 0.591994 5.05078 -37.6083 5.05078 1.38026 GPRESSAVG: 49287500 -8.59921 14.8029 -36.7693 11.2909 -0.297687 4.56072 -38.7186 7.04518 -0.95453 TIMING: 49287500 CPU: 98283.4, 0.00936206/step Wall: 98283.4, 0.00936207/step, 1.85291 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49287500 1847.7049 10580.8759 6877.5600 97.4351 -81587.7814 646.7754 0.0000 0.0000 24472.9059 -37064.5243 311.0049 -61537.4302 -36887.2621 310.2626 309.3344 335.9890 348998.5424 -2.8686 -3.2838 PRESSURE: 49288000 539.869 280.143 -44.9599 280.143 624.873 -44.8144 -44.9599 -44.8144 34.1838 GPRESSURE: 49288000 589.593 159.62 -259.549 80.0397 649.722 -51.7749 -86.9145 40.2632 16.7523 PRESSAVG: 49288000 -25.7553 -8.04904 -38.5826 -8.04904 23.2579 -7.98372 -38.5826 -7.98372 -1.15068 GPRESSAVG: 49288000 -25.905 -8.13255 -40.5774 -7.71882 23.9836 -6.38475 -37.3368 -6.51792 -0.237649 TIMING: 49288000 CPU: 98288, 0.00926695/step Wall: 98288, 0.00926695/step, 1.8328 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49288000 1936.9586 10590.0559 6801.0155 85.2874 -81500.6365 751.5834 0.0000 0.0000 24325.1980 -37010.5377 309.1278 -61335.7357 -36830.4140 310.1857 399.6422 418.6893 350659.6783 -1.2160 -0.7197 PRESSURE: 49288500 -378.207 -196.683 171.734 -196.683 -139.865 -59.0556 171.734 -59.0556 -115.887 GPRESSURE: 49288500 -358.858 -341.127 -16.2439 41.4972 -228.649 51.9131 145.334 -96.6361 -6.45252 PRESSAVG: 49288500 -9.08809 -46.9489 -18.0138 -46.9489 48.3606 -41.379 -18.0138 -41.379 32.2328 GPRESSAVG: 49288500 -9.35279 -48.0564 -19.1079 -45.1385 48.3097 -40.4566 -18.697 -41.4867 32.3629 TIMING: 49288500 CPU: 98292.6, 0.00930524/step Wall: 98292.6, 0.00930524/step, 1.83908 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49288500 1957.1546 10385.0034 6863.1184 101.0885 -81449.6527 723.3582 0.0000 0.0000 24184.7826 -37235.1471 307.3434 -61419.9296 -37054.6264 309.7648 -211.3198 -197.9865 351991.7475 23.8351 23.7733 LDB: ============= START OF LOAD BALANCING ============== 98298.8 LDB: ============== END OF LOAD BALANCING =============== 98298.8 LDB: =============== DONE WITH MIGRATION ================ 98298.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98299.2 LDB: Largest compute 732 load 0.044111 is 13.4% of average load 0.328811 LDB: Average compute 0.011237 is 3.4% of average load 0.328811 LDB: TIME 98299.2 LOAD: AVG 0.328811 MAX 0.353347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98299.2 LOAD: AVG 0.328811 MAX 0.353347 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98299.2 LOAD: AVG 0.328811 MAX 0.346598 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98299.2 LDB: =============== DONE WITH MIGRATION ================ 98299.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49289000 2.615 -66.5214 -333.785 -66.5214 -60.1425 -203.469 -333.785 -203.469 -93.2514 GPRESSURE: 49289000 -64.434 -3.7652 -334.123 -190.484 100.02 -54.1239 -312.556 -54.8955 -119.567 PRESSAVG: 49289000 -39.6373 -40.6664 -12.7457 -40.6664 -29.4522 -18.47 -12.7457 -18.47 29.6216 GPRESSAVG: 49289000 -39.1131 -39.8541 -12.9647 -42.1142 -28.0259 -17.4814 -12.9866 -17.876 28.495 TIMING: 49289000 CPU: 98297.3, 0.0093021/step Wall: 98297.3, 0.0093021/step, 1.83717 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49289000 1897.3357 10373.6844 6884.3292 83.5072 -81548.5801 714.2399 0.0000 0.0000 24516.8604 -37078.6233 311.5635 -61595.4837 -36895.5274 309.9417 -50.2596 -27.9936 349712.8212 -13.1560 -12.8813 PRESSURE: 49289500 227.473 -145.843 291.938 -145.843 353.617 139.285 291.938 139.285 462.585 GPRESSURE: 49289500 164.986 -94.9978 95.7149 -141.629 315.101 269.991 417.932 125.499 531.87 PRESSAVG: 49289500 -8.13139 13.3517 -28.5282 13.3517 -30.5527 -2.44992 -28.5282 -2.44992 18.6315 GPRESSAVG: 49289500 -7.59875 14.7856 -27.8389 16.6875 -29.1399 -1.92361 -28.7902 -0.816086 17.6083 TIMING: 49289500 CPU: 98301.9, 0.00926101/step Wall: 98301.9, 0.00926101/step, 1.82776 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49289500 1912.7686 10395.8014 6882.0095 87.6073 -81549.7552 739.9840 0.0000 0.0000 24214.3214 -37317.2630 307.7187 -61531.5844 -37150.9080 309.5735 347.8915 337.3189 350115.1974 -6.6842 -6.3768 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 604.23 -155.029 97.8936 -155.029 143.749 30.459 97.8936 30.459 557.817 GPRESSURE: 49290000 680.22 -332.661 -18.4635 -37.9376 189.754 188.902 196.51 93.9034 487.232 PRESSAVG: 49290000 5.72623 15.6895 -46.144 15.6895 -37.2624 -0.841463 -46.144 -0.841463 -8.54004 GPRESSAVG: 49290000 7.1047 14.9893 -45.7247 16.1693 -39.5878 -1.2868 -47.9865 0.159545 -8.59341 TIMING: 49290000 CPU: 98306.6, 0.00933328/step Wall: 98306.6, 0.00933328/step, 1.84073 hours remaining, 3951.109375 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: 49290000 1924.7413 10370.8995 6888.2686 95.8299 -81674.2301 813.3547 0.0000 0.0000 24234.8619 -37346.2742 307.9798 -61581.1361 -37169.4065 308.7755 435.2652 452.4020 350435.2212 -13.3587 -13.6922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49290000 PRESSURE: 49290500 -517.598 -171.561 259.675 -171.561 -468.976 -150.174 259.675 -150.174 -434.187 GPRESSURE: 49290500 -592.47 -167.679 277.274 -127.323 -480.363 -54.6165 206.707 -147.109 -315.987 PRESSAVG: 49290500 27.2735 -50.2834 -8.48536 -50.2834 -9.94116 -78.492 -8.48536 -78.492 0.338201 GPRESSAVG: 49290500 28.6636 -51.2419 -8.64609 -50.2442 -9.31183 -78.789 -8.6969 -78.3477 0.631723 TIMING: 49290500 CPU: 98311.3, 0.0093491/step Wall: 98311.3, 0.0093491/step, 1.84255 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49290500 1937.3326 10463.7254 6914.1739 87.6405 -81304.8110 367.6590 0.0000 0.0000 24367.6820 -37166.5976 309.6677 -61534.2796 -36993.7066 310.3841 -473.5874 -462.9399 349953.6514 5.8902 6.6612 LDB: ============= START OF LOAD BALANCING ============== 98313.7 LDB: ============== END OF LOAD BALANCING =============== 98313.7 LDB: =============== DONE WITH MIGRATION ================ 98313.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98314.1 LDB: Largest compute 3083 load 0.047065 is 14.3% of average load 0.328855 LDB: Average compute 0.011266 is 3.4% of average load 0.328855 LDB: TIME 98314.1 LOAD: AVG 0.328855 MAX 0.35066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98314.1 LOAD: AVG 0.328855 MAX 0.35066 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98314.1 LOAD: AVG 0.328855 MAX 0.346283 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98314.1 LDB: =============== DONE WITH MIGRATION ================ 98314.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49291000 -715.235 152.093 -222.51 152.093 -148.415 -400.13 -222.51 -400.13 -12.0524 GPRESSURE: 49291000 -484.01 111.492 -368.524 68.7729 -214.616 -389.839 -31.7846 -222.559 -103.217 PRESSAVG: 49291000 -39.7526 -29.6625 -2.0696 -29.6625 52.7676 -93.8184 -2.0696 -93.8184 0.583743 GPRESSAVG: 49291000 -40.6694 -28.0798 -1.42509 -30.0107 53.3371 -94.1713 -1.3012 -93.3792 0.486233 TIMING: 49291000 CPU: 98315.9, 0.00930151/step Wall: 98315.9, 0.00930151/step, 1.83188 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49291000 1918.9774 10518.5843 6857.6115 87.0238 -81498.0371 577.4062 0.0000 0.0000 24387.4662 -37150.9677 309.9191 -61538.4339 -36978.1330 309.8674 -291.9010 -267.2810 350717.3682 4.5329 4.3846 PRESSURE: 49291500 219.69 -96.2405 186.376 -96.2405 235.675 -238.209 186.376 -238.209 274.45 GPRESSURE: 49291500 204.795 -159.627 278.167 -7.61823 296.496 -163.96 -8.80505 -77.7464 345.267 PRESSAVG: 49291500 3.2328 29.4971 -44.2059 29.4971 9.2387 -113.848 -44.2059 -113.848 12.4508 GPRESSAVG: 49291500 3.14013 28.6789 -43.7031 29.3626 9.3823 -112.016 -44.2465 -114.525 11.6514 TIMING: 49291500 CPU: 98320.5, 0.00920914/step Wall: 98320.5, 0.00920914/step, 1.81241 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49291500 1899.2123 10325.4735 6911.8607 80.7121 -81449.7764 848.4607 0.0000 0.0000 24302.9218 -37081.1352 308.8447 -61384.0571 -36906.7445 309.5105 243.2714 282.1859 349352.4613 8.3074 8.0580 PRESSURE: 49292000 -336.439 22.6023 -138.271 22.6023 197.423 -80.7761 -138.271 -80.7761 498.083 GPRESSURE: 49292000 -238.189 -198.133 -108.972 -18.5535 259.743 131.233 22.9162 -132.514 448.114 PRESSAVG: 49292000 28.506 23.9362 -20.5806 23.9362 10.4618 -3.51182 -20.5806 -3.51182 38.3106 GPRESSAVG: 49292000 27.6664 21.7161 -22.2885 21.8208 9.66425 -6.24719 -19.8776 -1.69575 38.412 TIMING: 49292000 CPU: 98325.2, 0.0092638/step Wall: 98325.2, 0.0092638/step, 1.82188 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49292000 1921.5959 10476.0574 6876.7406 95.4981 -81499.2979 619.6283 0.0000 0.0000 24436.4513 -37073.3263 310.5416 -61509.7776 -36895.8472 310.5182 119.6888 156.5561 348874.4295 25.7595 25.2475 LDB: ============= START OF LOAD BALANCING ============== 98328.5 LDB: ============== END OF LOAD BALANCING =============== 98328.5 LDB: =============== DONE WITH MIGRATION ================ 98328.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98328.9 LDB: Largest compute 3083 load 0.044808 is 13.6% of average load 0.329908 LDB: Average compute 0.011272 is 3.4% of average load 0.329908 LDB: TIME 98328.9 LOAD: AVG 0.329908 MAX 0.351305 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98328.9 LOAD: AVG 0.329908 MAX 0.351305 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98328.9 LOAD: AVG 0.329908 MAX 0.347741 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98328.9 LDB: =============== DONE WITH MIGRATION ================ 98328.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49292500 78.4638 90.0369 21.2182 90.0369 -303.815 -146.682 21.2182 -146.682 24.0966 GPRESSURE: 49292500 176.511 -11.0846 -153.402 197.091 -248.147 -11.0587 206.624 -46.6562 -12.0525 PRESSAVG: 49292500 -15.552 2.57792 -17.1567 2.57792 3.86851 13.3939 -17.1567 13.3939 3.3349 GPRESSAVG: 49292500 -17.1199 3.03991 -16.6638 2.32349 2.69574 13.0869 -15.439 11.6654 3.00645 TIMING: 49292500 CPU: 98329.8, 0.00928165/step Wall: 98329.8, 0.00928165/step, 1.8241 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49292500 1898.2535 10408.1477 6852.9200 77.9080 -81221.7621 555.6790 0.0000 0.0000 24619.4935 -36809.3604 312.8677 -61428.8539 -36625.1013 311.4763 -67.0847 -27.8962 351142.1905 -2.7829 -3.8059 PRESSURE: 49293000 -287.921 30.1502 -8.17724 30.1502 564.754 -257.515 -8.17724 -257.515 -584.574 GPRESSURE: 49293000 -212.229 -136.567 82.5042 -74.3442 500.511 -256.47 -153.068 -133.872 -469.381 PRESSAVG: 49293000 1.42335 11.6557 -0.972981 11.6557 -2.01604 -41.4715 -0.972981 -41.4715 36.4882 GPRESSAVG: 49293000 1.30427 12.7925 0.416577 11.1926 -1.51728 -41.4094 -1.08313 -39.6088 37.1003 TIMING: 49293000 CPU: 98334.4, 0.00928232/step Wall: 98334.4, 0.00928232/step, 1.82294 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49293000 1889.4530 10452.2836 6872.8187 88.5586 -81445.4472 613.3164 0.0000 0.0000 24404.5209 -37124.4960 310.1358 -61529.0170 -36942.6329 310.7382 -102.5803 -60.3664 350654.6944 11.9652 12.2958 PRESSURE: 49293500 -418.099 -81.1795 -1.12889 -81.1795 124.271 35.092 -1.12889 35.092 -32.6295 GPRESSURE: 49293500 -426.896 -69.438 55.0941 -119.504 52.1115 -158.967 102.151 202.281 61.2822 PRESSAVG: 49293500 78.9735 25.3857 -24.9548 25.3857 -60.2513 13.1959 -24.9548 13.1959 31.2238 GPRESSAVG: 49293500 79.2454 25.0634 -22.2196 25.1404 -62.2034 14.1717 -26.0994 13.6407 31.361 TIMING: 49293500 CPU: 98339.1, 0.0093108/step Wall: 98339.1, 0.00931081/step, 1.82725 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49293500 1909.8089 10518.4306 6803.2342 79.6218 -81504.9210 580.2995 0.0000 0.0000 24522.0176 -37091.5084 311.6290 -61613.5260 -36905.5665 310.5059 -108.8190 -104.5009 350283.2968 16.6487 16.1343 LDB: ============= START OF LOAD BALANCING ============== 98343.4 LDB: ============== END OF LOAD BALANCING =============== 98343.4 LDB: =============== DONE WITH MIGRATION ================ 98343.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98343.8 LDB: Largest compute 3084 load 0.043947 is 13.4% of average load 0.329166 LDB: Average compute 0.011255 is 3.4% of average load 0.329166 LDB: TIME 98343.8 LOAD: AVG 0.329166 MAX 0.353487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98343.8 LOAD: AVG 0.329166 MAX 0.353487 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98343.8 LOAD: AVG 0.329166 MAX 0.346241 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98343.8 LDB: =============== DONE WITH MIGRATION ================ 98343.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49294000 -259.565 89.9885 -167.728 89.9885 267.388 -48.502 -167.728 -48.502 469.386 GPRESSURE: 49294000 -233.943 66.9912 -122.656 70.0472 211.732 -234.813 -50.6342 -17.1065 522.439 PRESSAVG: 49294000 -16.9657 64.9995 65.142 64.9995 -14.8055 -4.85595 65.142 -4.85595 6.56258 GPRESSAVG: 49294000 -14.0403 66.5246 64.4453 64.6263 -15.7698 -5.17325 65.9092 -4.17855 6.14448 TIMING: 49294000 CPU: 98343.7, 0.0092869/step Wall: 98343.7, 0.0092869/step, 1.82126 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49294000 1885.5741 10437.1749 6805.8223 75.5606 -81309.9200 535.9616 0.0000 0.0000 24441.6196 -37128.2069 310.6073 -61569.8265 -36944.1948 310.3793 159.0696 166.7427 350278.6698 -8.4029 -7.8885 PRESSURE: 49294500 688.212 50.2806 202.101 50.2806 106.691 294.054 202.101 294.054 -249.666 GPRESSURE: 49294500 803.672 137.718 127.518 57.0852 -50.4925 54.5031 337.404 -18.6967 -159.514 PRESSAVG: 49294500 -6.47993 20.6721 47.1621 20.6721 -21.1815 2.64838 47.1621 2.64838 8.67778 GPRESSAVG: 49294500 -3.39619 20.6353 45.4954 20.2273 -20.5335 3.84775 46.3583 2.74016 7.16402 TIMING: 49294500 CPU: 98348.4, 0.00925135/step Wall: 98348.4, 0.00925135/step, 1.81301 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49294500 1874.1332 10416.9587 6841.5964 85.2103 -81417.4003 731.3461 0.0000 0.0000 24456.9205 -37011.2351 310.8017 -61468.1556 -36828.5334 310.2289 181.7456 197.8883 349996.3861 -6.3279 -5.5886 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 45.0456 32.5972 -1.79951 32.5972 69.3471 -3.11451 -1.79951 -3.11451 280.146 GPRESSURE: 49295000 33.6518 30.2506 0.50476 -115.615 92.7439 -71.8271 -137.341 193.952 284.777 PRESSAVG: 49295000 20.4979 83.1684 -14.282 83.1684 2.42718 -2.14169 -14.282 -2.14169 11.4621 GPRESSAVG: 49295000 20.1388 83.6668 -13.1312 82.2487 2.85307 -3.01638 -13.6957 -1.11376 8.73547 TIMING: 49295000 CPU: 98353, 0.00934343/step Wall: 98353, 0.00934343/step, 1.82976 hours remaining, 3951.109375 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: 49295000 1886.7924 10343.7013 6900.3405 87.2639 -81075.1429 336.3843 0.0000 0.0000 24481.6523 -37039.0082 311.1160 -61520.6605 -36855.4231 310.6860 131.5129 137.0575 350610.0443 11.4624 10.5758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49295000 LDB: ============= START OF LOAD BALANCING ============== 98358.3 LDB: ============== END OF LOAD BALANCING =============== 98358.3 LDB: =============== DONE WITH MIGRATION ================ 98358.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98358.6 LDB: Largest compute 3084 load 0.048750 is 14.8% of average load 0.329209 LDB: Average compute 0.011235 is 3.4% of average load 0.329209 LDB: TIME 98358.6 LOAD: AVG 0.329209 MAX 0.357795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98358.6 LOAD: AVG 0.329209 MAX 0.357795 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98358.6 LOAD: AVG 0.329209 MAX 0.346711 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98358.6 LDB: =============== DONE WITH MIGRATION ================ 98358.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49295500 -662.454 136.917 268.271 136.917 -284.702 6.82184 268.271 6.82184 197.192 GPRESSURE: 49295500 -574.494 180.238 319.572 -94.6518 -183.508 -109.261 232.557 -117.173 16.3959 PRESSAVG: 49295500 22.0135 36.5738 42.8158 36.5738 -24.7091 -74.9776 42.8158 -74.9776 3.84272 GPRESSAVG: 49295500 23.2095 37.82 42.7209 38.2585 -25.5036 -74.5266 41.8525 -75.218 3.33425 TIMING: 49295500 CPU: 98357.7, 0.00929161/step Wall: 98357.7, 0.00929161/step, 1.81832 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49295500 1948.2719 10523.9510 6788.1122 79.4610 -81360.0085 401.0096 0.0000 0.0000 24618.8410 -37000.3617 312.8594 -61619.2027 -36820.3841 310.7522 -249.9881 -247.2021 350357.2727 0.3824 0.3467 PRESSURE: 49296000 348.888 143.101 -115.625 143.101 285.116 -252.713 -115.625 -252.713 1.50038 GPRESSURE: 49296000 422.691 173.7 27.0297 109.073 381.394 -223.766 91.9793 -377.15 -118.634 PRESSAVG: 49296000 4.29797 7.59317 6.86044 7.59317 21.9194 -83.3254 6.86044 -83.3254 1.38218 GPRESSAVG: 49296000 3.47304 7.90945 6.47221 7.99924 22.8162 -85.443 6.70556 -82.4328 1.33501 TIMING: 49296000 CPU: 98362.3, 0.00925821/step Wall: 98362.3, 0.00925821/step, 1.81049 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49296000 1932.9087 10672.9999 6800.8849 96.5192 -81656.6673 668.3881 0.0000 0.0000 24487.7168 -36997.2496 311.1931 -61484.9664 -36826.9636 310.4988 211.8347 228.4840 350365.5655 9.1998 9.2081 PRESSURE: 49296500 -342.389 159.98 67.4436 159.98 54.5057 121.409 67.4436 121.409 -101.412 GPRESSURE: 49296500 -291.798 56.1153 215.308 71.246 24.9275 93.2309 234.561 45.664 -74.4632 PRESSAVG: 49296500 94.6932 45.0796 13.6029 45.0796 1.91645 -2.86923 13.6029 -2.86923 -6.13859 GPRESSAVG: 49296500 94.4961 43.97 11.5537 43.3317 1.21472 -4.37516 12.4013 -2.96069 -6.62307 TIMING: 49296500 CPU: 98366.9, 0.00924349/step Wall: 98366.9, 0.00924349/step, 1.80633 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49296500 1952.0482 10518.4767 6866.7338 86.1166 -81185.2855 509.5991 0.0000 0.0000 24431.9993 -36820.3118 310.4850 -61252.3111 -36645.6037 310.7774 -129.7652 -113.7779 349679.3360 30.1570 29.6959 LDB: ============= START OF LOAD BALANCING ============== 98373.1 LDB: ============== END OF LOAD BALANCING =============== 98373.1 LDB: =============== DONE WITH MIGRATION ================ 98373.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98373.5 LDB: Largest compute 3084 load 0.046152 is 14.1% of average load 0.327808 LDB: Average compute 0.011199 is 3.4% of average load 0.327808 LDB: TIME 98373.5 LOAD: AVG 0.327808 MAX 0.352422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98373.5 LOAD: AVG 0.327808 MAX 0.352422 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98373.5 LOAD: AVG 0.327808 MAX 0.345408 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98373.5 LDB: =============== DONE WITH MIGRATION ================ 98373.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49297000 402.176 107.878 -251.41 107.878 343.968 109.91 -251.41 109.91 93.6519 GPRESSURE: 49297000 455.354 82.5441 -219.72 135.007 386.536 177.61 -151.558 -160.773 124.64 PRESSAVG: 49297000 3.72703 32.6486 19.0862 32.6486 25.8892 10.3836 19.0862 10.3836 2.34552 GPRESSAVG: 49297000 4.01434 34.357 19.0013 30.6663 25.8149 9.39744 19.3805 10.4657 3.00486 TIMING: 49297000 CPU: 98371.6, 0.00926281/step Wall: 98371.6, 0.00926281/step, 1.80882 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49297000 1917.5433 10401.1016 6892.6324 90.4237 -81424.3986 723.5776 0.0000 0.0000 24542.8028 -36856.3172 311.8931 -61399.1200 -36672.9196 311.7918 279.9320 322.1766 350339.5837 10.6539 10.9447 PRESSURE: 49297500 -495.282 543.756 214.755 543.756 430.415 163.337 214.755 163.337 544.383 GPRESSURE: 49297500 -355.769 348.232 262.703 582.493 408.912 232.062 237.286 25.0197 461.428 PRESSAVG: 49297500 -34.0181 56.8621 27.6905 56.8621 51.2311 41.0978 27.6905 41.0978 5.50497 GPRESSAVG: 49297500 -33.319 56.6247 26.5455 56.9084 50.1382 40.8314 30.0876 41.3663 4.56102 TIMING: 49297500 CPU: 98376.2, 0.0092141/step Wall: 98376.2, 0.0092141/step, 1.79803 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49297500 1876.2932 10468.3380 6912.9822 84.8222 -81133.9860 491.9381 0.0000 0.0000 24231.1143 -37068.4980 307.9322 -61299.6123 -36890.5259 310.2553 159.8387 171.5235 349331.8573 7.5727 7.1267 PRESSURE: 49298000 148.368 197.89 -419.453 197.89 87.8872 -89.7275 -419.453 -89.7275 -274.24 GPRESSURE: 49298000 101.767 303.655 -247.974 43.7014 156.46 -4.23575 -368.304 -12.8519 -284.24 PRESSAVG: 49298000 48.9177 28.2057 48.048 28.2057 -26.4441 41.5472 48.048 41.5472 -1.80798 GPRESSAVG: 49298000 49.3353 26.9867 47.5409 28.2271 -26.6333 40.8247 47.1074 40.4948 -2.40056 TIMING: 49298000 CPU: 98380.8, 0.00923763/step Wall: 98380.8, 0.00923764/step, 1.80134 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49298000 1943.1311 10556.0611 6919.1501 87.0911 -81511.2633 452.5908 0.0000 0.0000 24246.6591 -37306.5800 308.1297 -61553.2392 -37140.2840 309.9001 -12.6618 -8.6710 348438.7609 6.8886 6.7672 PRESSURE: 49298500 55.1986 -56.0503 -213.054 -56.0503 501.77 102.499 -213.054 102.499 -339.896 GPRESSURE: 49298500 231.35 -134.799 -320.515 26.1761 355.722 151.402 -125.642 41.552 -382.095 PRESSAVG: 49298500 11.852 7.14258 23.5756 7.14258 -7.50603 -30.2732 23.5756 -30.2732 6.96081 GPRESSAVG: 49298500 12.1749 5.50295 24.3237 8.61332 -9.08815 -30.1458 23.8116 -31.9642 7.22563 TIMING: 49298500 CPU: 98385.4, 0.00926696/step Wall: 98385.4, 0.00926696/step, 1.80577 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49298500 1941.6367 10509.9623 6898.7607 85.0077 -81542.8850 571.7309 0.0000 0.0000 24313.6768 -37222.1099 308.9814 -61535.7868 -37057.4080 309.4858 72.3575 68.3256 349543.7193 3.7689 3.4375 LDB: ============= START OF LOAD BALANCING ============== 98387.9 LDB: ============== END OF LOAD BALANCING =============== 98387.9 LDB: =============== DONE WITH MIGRATION ================ 98387.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98388.3 LDB: Largest compute 3084 load 0.047956 is 14.6% of average load 0.329034 LDB: Average compute 0.011252 is 3.4% of average load 0.329034 LDB: TIME 98388.3 LOAD: AVG 0.329034 MAX 0.354026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98388.3 LOAD: AVG 0.329034 MAX 0.354026 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98388.3 LOAD: AVG 0.329034 MAX 0.346441 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98388.3 LDB: =============== DONE WITH MIGRATION ================ 98388.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49299000 -167.786 145.093 -73.9297 145.093 340.178 203.432 -73.9297 203.432 152.118 GPRESSURE: 49299000 -65.0695 211.249 15.6831 -49.0044 337.049 298.212 -43.1865 117.444 148.328 PRESSAVG: 49299000 29.5189 -16.1899 -2.91489 -16.1899 35.5095 -28.0975 -2.91489 -28.0975 -31.9938 GPRESSAVG: 49299000 27.9483 -14.6591 -1.42874 -18.7964 35.8492 -27.0257 -1.04173 -27.8707 -32.4941 TIMING: 49299000 CPU: 98390.1, 0.00930211/step Wall: 98390.1, 0.00930211/step, 1.81133 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49299000 1872.3698 10506.0151 6895.0786 97.8459 -81313.7254 352.1911 0.0000 0.0000 24526.3784 -37063.8465 311.6844 -61590.2249 -36885.5134 310.5869 108.1698 140.1025 349224.4895 11.0115 10.4345 PRESSURE: 49299500 105.716 125.263 -206.304 125.263 -236.944 135.748 -206.304 135.748 25.9241 GPRESSURE: 49299500 175.958 196.497 -102.192 37.5 -188.804 47.967 -77.9047 -186.78 -19.761 PRESSAVG: 49299500 55.7771 56.3557 -0.767287 56.3557 -44.9336 5.17823 -0.767287 5.17823 15.3165 GPRESSAVG: 49299500 55.4352 58.6672 -1.41854 57.5447 -44.6457 4.98405 1.7983 5.52985 14.2176 TIMING: 49299500 CPU: 98394.7, 0.0092386/step Wall: 98394.7, 0.0092386/step, 1.79768 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49299500 1891.7628 10434.4146 6877.4945 95.8398 -81562.2216 682.8697 0.0000 0.0000 24291.4818 -37288.3586 308.6993 -61579.8404 -37111.3531 309.5281 -35.1016 -10.8689 349453.6687 8.7200 8.3357 WRITING COORDINATES TO DCD FILE AT STEP 49300000 WRITING COORDINATES TO RESTART FILE AT STEP 49300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49300000 -29.5056 314.978 -166.378 314.978 23.5177 -52.2025 -166.378 -52.2025 -225.588 GPRESSURE: 49300000 -4.00222 154.156 -176.608 304.461 114.793 -82.953 -175.152 -186.651 -253.542 PRESSAVG: 49300000 50.2221 3.93677 46.9958 3.93677 5.27189 26.9836 46.9958 26.9836 -17.3561 GPRESSAVG: 49300000 49.1925 3.97987 47.1719 4.47795 5.88419 26.2831 45.062 26.1137 -17.8726 TIMING: 49300000 CPU: 98399.3, 0.00930724/step Wall: 98399.3, 0.00930724/step, 1.80974 hours remaining, 3951.109375 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: 49300000 1886.7170 10415.6895 6885.8753 99.8367 -81349.6585 503.6622 0.0000 0.0000 24253.8290 -37304.0488 308.2208 -61557.8778 -37132.7790 309.8162 -77.1919 -47.5839 350147.7396 12.7126 12.4014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49300000 LDB: ============= START OF LOAD BALANCING ============== 98402.7 LDB: ============== END OF LOAD BALANCING =============== 98402.7 LDB: =============== DONE WITH MIGRATION ================ 98402.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98403.1 LDB: Largest compute 3084 load 0.044625 is 13.5% of average load 0.330286 LDB: Average compute 0.011254 is 3.4% of average load 0.330286 LDB: TIME 98403.1 LOAD: AVG 0.330286 MAX 0.349733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98403.1 LOAD: AVG 0.330286 MAX 0.349733 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98403.1 LOAD: AVG 0.330286 MAX 0.348128 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98403.1 LDB: =============== DONE WITH MIGRATION ================ 98403.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49300500 -18.9426 -46.7531 -253.566 -46.7531 100.536 -5.65669 -253.566 -5.65669 -665.631 GPRESSURE: 49300500 -42.9241 -47.5896 -261.828 53.246 156.295 19.1018 -74.0411 -197.117 -649.831 PRESSAVG: 49300500 -40.2009 61.41 15.6751 61.41 -3.39798 -3.10888 15.6751 -3.10888 -15.6053 GPRESSAVG: 49300500 -39.6524 64.5532 15.5049 62.396 -4.79985 0.00730075 18.3234 -4.80336 -14.7843 TIMING: 49300500 CPU: 98404, 0.00927426/step Wall: 98404, 0.00927426/step, 1.80204 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49300500 1862.7173 10438.4914 6869.2051 100.6680 -81673.8800 641.5030 0.0000 0.0000 24248.3407 -37512.9545 308.1511 -61761.2952 -37332.4086 308.1881 -194.6794 -178.8200 349743.1445 -19.7348 -19.7455 PRESSURE: 49301000 407.832 -53.7746 -61.3569 -53.7746 457.093 157.371 -61.3569 157.371 -62.7827 GPRESSURE: 49301000 366.868 -73.4262 -96.9167 126.611 453.13 131.164 -146.293 -48.4499 20.559 PRESSAVG: 49301000 9.53066 6.08687 31.9762 6.08687 56.1452 50.9706 31.9762 50.9706 -19.3488 GPRESSAVG: 49301000 9.89722 5.44948 32.6291 4.74654 57.1144 50.608 30.7007 49.9796 -18.8858 TIMING: 49301000 CPU: 98408.6, 0.00922341/step Wall: 98408.6, 0.00922341/step, 1.79088 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49301000 1888.0820 10502.7370 6866.0014 89.5915 -81571.5400 670.0684 0.0000 0.0000 24409.1958 -37145.8638 310.1952 -61555.0596 -36967.2195 309.1047 267.3808 280.1854 350061.5966 15.4423 16.0419 PRESSURE: 49301500 240.643 -72.6343 -130.728 -72.6343 -6.05997 -204.603 -130.728 -204.603 -0.0993302 GPRESSURE: 49301500 93.813 -247.616 -130.621 -161.187 115.821 -210.779 -125.711 -239.127 38.3189 PRESSAVG: 49301500 -18.277 -26.9326 -22.8199 -26.9326 54.0858 -0.142724 -22.8199 -0.142724 -29.6428 GPRESSAVG: 49301500 -17.7558 -29.9869 -23.2944 -25.107 53.6669 -2.32048 -21.7591 1.28146 -31.751 TIMING: 49301500 CPU: 98413.3, 0.00935298/step Wall: 98413.3, 0.00935298/step, 1.81474 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49301500 1910.4272 10527.7971 6900.8245 88.4775 -81256.4288 536.3574 0.0000 0.0000 24526.2686 -36766.2764 311.6830 -61292.5450 -36588.6427 310.5011 78.1612 82.6510 349924.8118 2.0553 1.3867 LDB: ============= START OF LOAD BALANCING ============== 98417.6 LDB: ============== END OF LOAD BALANCING =============== 98417.6 LDB: =============== DONE WITH MIGRATION ================ 98417.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98417.9 LDB: Largest compute 3084 load 0.046407 is 14.0% of average load 0.332062 LDB: Average compute 0.011319 is 3.4% of average load 0.332062 LDB: TIME 98417.9 LOAD: AVG 0.332062 MAX 0.355649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98418 LOAD: AVG 0.332062 MAX 0.355649 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98418 LOAD: AVG 0.332062 MAX 0.35002 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98418 LDB: =============== DONE WITH MIGRATION ================ 98418 Info: useSync: 1 useProxySync: 0 PRESSURE: 49302000 -274.441 23.0349 53.6373 23.0349 141.18 29.1128 53.6373 29.1128 -476.828 GPRESSURE: 49302000 -417.726 -31.5621 -52.2705 209.761 226.958 53.4075 -37.1691 37.7374 -346.221 PRESSAVG: 49302000 -18.2981 -27.07 3.46683 -27.07 15.159 -14.5181 3.46683 -14.5181 -2.61403 GPRESSAVG: 49302000 -17.5923 -27.5548 1.84538 -25.8289 15.3594 -11.7624 2.1108 -16.1142 -2.82052 TIMING: 49302000 CPU: 98417.9, 0.00927049/step Wall: 98417.9, 0.00927048/step, 1.79744 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49302000 1961.4973 10393.5753 6893.9354 93.4775 -81210.5538 513.6945 0.0000 0.0000 24358.4567 -36995.9171 309.5504 -61354.3738 -36816.1648 310.3458 -203.3626 -178.9965 350432.7421 -1.9177 -1.6845 PRESSURE: 49302500 592.651 -273.962 -159.218 -273.962 328.906 25.9187 -159.218 25.9187 179.989 GPRESSURE: 49302500 669.695 -263.884 -138.693 -20.9893 318.333 232.716 -137.383 6.3061 209.557 PRESSAVG: 49302500 -18.2326 41.4952 -34.3439 41.4952 82.823 -15.521 -34.3439 -15.521 -3.37398 GPRESSAVG: 49302500 -17.4701 40.7626 -33.1033 41.4007 84.3798 -13.995 -36.4999 -14.5255 -4.06987 TIMING: 49302500 CPU: 98422.5, 0.00927403/step Wall: 98422.5, 0.00927403/step, 1.79684 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49302500 1921.4241 10511.7329 6903.2106 95.9286 -81344.9493 703.3744 0.0000 0.0000 24517.4239 -36691.8548 311.5706 -61209.2787 -36521.4204 311.3045 367.1818 399.1951 350241.4106 20.4055 20.9466 PRESSURE: 49303000 -64.2079 207.221 -90.9443 207.221 -228.677 29.815 -90.9443 29.815 -140.541 GPRESSURE: 49303000 -84.0909 173.915 76.398 130.347 -143.573 -75.4228 -49.2243 169.945 -166.196 PRESSAVG: 49303000 29.5624 -34.747 -70.9728 -34.747 11.3342 14.9069 -70.9728 14.9069 6.88562 GPRESSAVG: 49303000 32.0369 -33.4451 -70.4529 -33.6447 9.28899 13.3589 -73.1975 14.9984 6.95557 TIMING: 49303000 CPU: 98427.2, 0.00931137/step Wall: 98427.2, 0.00931137/step, 1.80279 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49303000 1886.1860 10597.6493 6872.1581 82.9782 -80998.3782 407.0158 0.0000 0.0000 24475.7963 -36676.5945 311.0416 -61152.3908 -36497.1267 312.2499 -144.4755 -131.2865 350691.5035 15.9274 16.0938 LDB: ============= START OF LOAD BALANCING ============== 98432.5 LDB: ============== END OF LOAD BALANCING =============== 98432.5 LDB: =============== DONE WITH MIGRATION ================ 98432.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98432.8 LDB: Largest compute 3084 load 0.043539 is 13.2% of average load 0.330398 LDB: Average compute 0.011290 is 3.4% of average load 0.330398 LDB: TIME 98432.8 LOAD: AVG 0.330398 MAX 0.358358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98432.8 LOAD: AVG 0.330398 MAX 0.358358 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98432.8 LOAD: AVG 0.330398 MAX 0.347885 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98432.8 LDB: =============== DONE WITH MIGRATION ================ 98432.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49303500 -1.85913 327.165 84.3136 327.165 -289.162 93.9217 84.3136 93.9217 -21.5197 GPRESSURE: 49303500 18.4759 123.364 38.5 182.048 -105.863 64.887 -2.54786 140.533 -196.234 PRESSAVG: 49303500 1.78313 -2.44803 -48.3087 -2.44803 -50.7758 54.136 -48.3087 54.136 1.7798 GPRESSAVG: 49303500 2.66056 -4.93797 -49.378 -2.66395 -49.6996 56.2788 -49.4853 55.6883 2.62714 TIMING: 49303500 CPU: 98431.9, 0.00932192/step Wall: 98431.9, 0.00932192/step, 1.80353 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49303500 1890.8604 10490.1784 6828.3824 92.5365 -81314.0902 457.6144 0.0000 0.0000 24606.3017 -36948.2164 312.7001 -61554.5181 -36766.4291 312.0831 -104.1802 -94.5403 349639.0210 -15.7376 -14.8040 PRESSURE: 49304000 673.437 40.2247 314.899 40.2247 94.7905 -97.6268 314.899 -97.6268 718.814 GPRESSURE: 49304000 628.515 -146.706 466.661 337.587 21.9354 -15.9046 431.011 -58.4586 802.132 PRESSAVG: 49304000 -6.84629 -45.0799 -60.7051 -45.0799 29.1016 12.6664 -60.7051 12.6664 15.2884 GPRESSAVG: 49304000 -5.5381 -46.7549 -59.3674 -44.8421 28.1221 14.6882 -61.5545 11.4249 14.1962 TIMING: 49304000 CPU: 98436.5, 0.0092214/step Wall: 98436.5, 0.0092214/step, 1.7828 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49304000 1876.4744 10604.0880 6851.5151 89.8340 -81713.1439 792.6406 0.0000 0.0000 24276.8730 -37221.7188 308.5137 -61498.5918 -37043.9123 309.9595 495.6806 484.1943 350312.5468 12.5146 12.2601 PRESSURE: 49304500 125.947 -251.232 314.454 -251.232 -226.766 16.6552 314.454 16.6552 -252.025 GPRESSURE: 49304500 174.924 -318.217 347 -335.852 -313.33 -92.2394 256.126 300.679 -177.011 PRESSAVG: 49304500 41.9248 -53.013 18.8993 -53.013 -14.2225 37.5143 18.8993 37.5143 -11.0992 GPRESSAVG: 49304500 41.008 -51.5222 17.9494 -52.7017 -15.213 36.2028 18.71 38.9201 -11.2022 TIMING: 49304500 CPU: 98441.1, 0.00928262/step Wall: 98441.1, 0.00928261/step, 1.79335 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49304500 1930.1178 10585.5060 6893.5086 100.8818 -81449.7726 569.6196 0.0000 0.0000 24291.1798 -37078.9590 308.6955 -61370.1388 -36917.5095 309.7576 -117.6145 -105.1390 350118.1498 5.5344 4.8642 LDB: ============= START OF LOAD BALANCING ============== 98447.3 LDB: ============== END OF LOAD BALANCING =============== 98447.3 LDB: =============== DONE WITH MIGRATION ================ 98447.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98447.7 LDB: Largest compute 3084 load 0.044869 is 13.6% of average load 0.329183 LDB: Average compute 0.011219 is 3.4% of average load 0.329183 LDB: TIME 98447.7 LOAD: AVG 0.329183 MAX 0.357696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98447.7 LOAD: AVG 0.329183 MAX 0.357696 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98447.7 LOAD: AVG 0.329183 MAX 0.34703 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98447.7 LDB: =============== DONE WITH MIGRATION ================ 98447.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49305000 WRITING COORDINATES TO RESTART FILE AT STEP 49305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49305000 259.861 -249.933 -79.4102 -249.933 9.28006 -437.015 -79.4102 -437.015 -111.073 GPRESSURE: 49305000 152.662 -121.939 -46.3374 -269.562 193.91 -336.33 -223.551 -345.893 -195.645 PRESSAVG: 49305000 63.7863 -22.0594 -71.365 -22.0594 -32.9272 10.4293 -71.365 10.4293 -14.2885 GPRESSAVG: 49305000 62.012 -22.9175 -70.8187 -21.7381 -32.8907 10.223 -70.3817 11.2306 -15.2917 TIMING: 49305000 CPU: 98445.8, 0.00935985/step Wall: 98445.8, 0.00935985/step, 1.80697 hours remaining, 3951.109375 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: 49305000 1886.8667 10454.9012 6900.5764 82.7262 -81394.3880 662.2817 0.0000 0.0000 24169.8416 -37237.1942 307.1535 -61407.0358 -37073.4859 309.1100 52.6893 50.3090 351789.4138 5.5235 4.6099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49305000 PRESSURE: 49305500 -89.0682 512.623 -109.75 512.623 50.9531 -85.5325 -109.75 -85.5325 443.791 GPRESSURE: 49305500 -35.7912 381.681 -144.697 417.226 58.3923 -135.2 -138.022 -49.8737 428.314 PRESSAVG: 49305500 29.8518 -1.3294 6.4941 -1.3294 -19.9476 47.0693 6.4941 47.0693 23.9277 GPRESSAVG: 49305500 29.7417 -3.20673 5.33544 -1.61408 -18.2704 46.826 6.07286 48.7931 23.0942 TIMING: 49305500 CPU: 98450.4, 0.00925341/step Wall: 98450.4, 0.00925341/step, 1.78514 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49305500 1892.1444 10338.7659 6926.8857 92.3695 -81571.8080 714.3506 0.0000 0.0000 24366.5003 -37240.7916 309.6527 -61607.2920 -37060.1027 308.5868 135.2251 150.3051 350393.2339 11.2773 11.5218 PRESSURE: 49306000 78.1787 94.4914 -386.695 94.4914 86.7006 137.953 -386.695 137.953 675.112 GPRESSURE: 49306000 -17.1395 286.269 -477.098 -99.8737 159.503 0.255183 -132.636 131.674 739.017 PRESSAVG: 49306000 19.9517 31.2012 40.0185 31.2012 -14.1029 -25.8757 40.0185 -25.8757 2.77381 GPRESSAVG: 49306000 21.0868 31.7121 40.6297 32.5483 -15.8797 -25.8964 39.5114 -26.4321 4.55053 TIMING: 49306000 CPU: 98455, 0.00923255/step Wall: 98455, 0.00923254/step, 1.77983 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49306000 1826.9535 10349.3029 6937.8207 84.5514 -81370.8773 647.0134 0.0000 0.0000 24339.6009 -37185.6344 309.3108 -61525.2353 -36998.2913 309.5050 279.9973 293.7936 352145.1935 2.8742 3.2525 PRESSURE: 49306500 591.078 -185.009 112.751 -185.009 -287.972 429.495 112.751 429.495 30.3955 GPRESSURE: 49306500 483.965 -130.28 270.939 -245.309 -68.0734 406.169 0.148292 379.049 31.6074 PRESSAVG: 49306500 35.2967 12.6808 -15.1319 12.6808 -47.5297 15.5519 -15.1319 15.5519 -21.0705 GPRESSAVG: 49306500 34.3781 12.2365 -14.5747 12.7886 -47.2714 14.5375 -15.5267 16.1212 -20.7599 TIMING: 49306500 CPU: 98459.7, 0.00925793/step Wall: 98459.7, 0.00925794/step, 1.78344 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49306500 1972.5999 10604.2270 6874.0565 83.3304 -81422.7497 510.6725 0.0000 0.0000 24489.2432 -36888.6203 311.2125 -61377.8635 -36709.7434 310.3397 111.1673 149.1662 351305.0799 -11.1012 -11.2177 LDB: ============= START OF LOAD BALANCING ============== 98462.1 LDB: ============== END OF LOAD BALANCING =============== 98462.1 LDB: =============== DONE WITH MIGRATION ================ 98462.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98462.5 LDB: Largest compute 304 load 0.045139 is 13.7% of average load 0.328486 LDB: Average compute 0.011248 is 3.4% of average load 0.328486 LDB: TIME 98462.5 LOAD: AVG 0.328486 MAX 0.353815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98462.5 LOAD: AVG 0.328486 MAX 0.353815 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98462.5 LOAD: AVG 0.328486 MAX 0.346311 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98462.5 LDB: =============== DONE WITH MIGRATION ================ 98462.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49307000 417.375 214.874 100.106 214.874 -184.769 108.994 100.106 108.994 -472.137 GPRESSURE: 49307000 286.357 284.16 257.962 103.672 -40.6177 37.9454 54.0711 169.463 -477.016 PRESSAVG: 49307000 67.4021 106.443 -32.5625 106.443 -17.0508 48.0201 -32.5625 48.0201 39.8912 GPRESSAVG: 49307000 65.9565 105.182 -32.1227 106.119 -15.2034 48.0229 -34.5278 48.834 40.8968 TIMING: 49307000 CPU: 98464.3, 0.00925003/step Wall: 98464.3, 0.00925003/step, 1.78063 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49307000 1857.3892 10492.8541 6846.4517 96.3204 -81367.3938 535.9432 0.0000 0.0000 24362.5210 -37175.9140 309.6021 -61538.4350 -37000.3235 310.3805 -79.8437 -77.0922 351138.4620 30.0808 30.5500 PRESSURE: 49307500 639.218 144.422 269.476 144.422 295.963 99.0502 269.476 99.0502 -98.1205 GPRESSURE: 49307500 743.799 89.2734 162.917 8.2205 165.934 -37.5102 140.599 -30.2365 6.46583 PRESSAVG: 49307500 -29.6739 -0.95495 -6.82891 -0.95495 44.8659 50.4403 -6.82891 50.4403 -23.549 GPRESSAVG: 49307500 -28.4918 -0.575921 -6.0235 -2.69991 44.7701 49.2868 -7.08826 51.2522 -24.1486 TIMING: 49307500 CPU: 98468.9, 0.00918706/step Wall: 98468.9, 0.00918706/step, 1.76723 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49307500 1909.0289 10369.3621 6860.1045 87.4141 -81277.9503 811.1078 0.0000 0.0000 24276.9341 -36963.9987 308.5144 -61240.9329 -36794.5252 309.9871 279.0203 305.3995 352957.9521 -2.7857 -2.6235 PRESSURE: 49308000 5.38474 137.06 -361.977 137.06 -410.157 110.99 -361.977 110.99 -93.8354 GPRESSURE: 49308000 35.8612 36.6158 -270.736 168.627 -265.794 37.4325 -322.72 186.391 -237.915 PRESSAVG: 49308000 12.7005 -14.3425 19.4954 -14.3425 -0.864198 -16.9037 19.4954 -16.9037 -3.62852 GPRESSAVG: 49308000 11.957 -13.5844 17.8817 -13.412 -1.90416 -14.4685 19.3291 -17.3686 -3.7238 TIMING: 49308000 CPU: 98473.5, 0.00921767/step Wall: 98473.5, 0.00921767/step, 1.77184 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49308000 1902.9375 10358.6432 6950.7577 89.0216 -80980.5334 427.4225 0.0000 0.0000 24449.7086 -36802.0424 310.7101 -61251.7510 -36613.3907 309.7234 -166.2027 -155.9490 350871.6221 2.7359 2.1097 LDB: ============= START OF LOAD BALANCING ============== 98476.9 LDB: ============== END OF LOAD BALANCING =============== 98476.9 LDB: =============== DONE WITH MIGRATION ================ 98476.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98477.3 LDB: Largest compute 3084 load 0.049608 is 15.0% of average load 0.330215 LDB: Average compute 0.011267 is 3.4% of average load 0.330215 LDB: TIME 98477.3 LOAD: AVG 0.330215 MAX 0.351434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98477.3 LOAD: AVG 0.330215 MAX 0.351434 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98477.3 LOAD: AVG 0.330215 MAX 0.347954 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98477.3 LDB: =============== DONE WITH MIGRATION ================ 98477.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49308500 101.438 335.025 -235.386 335.025 477.287 -287.461 -235.386 -287.461 -175.571 GPRESSURE: 49308500 226.476 136.346 -426.084 276.908 432.776 -206.785 -159.838 -77.9529 -141.703 PRESSAVG: 49308500 49.5186 -33.4506 -40.8758 -33.4506 -1.52342 -35.4448 -40.8758 -35.4448 14.0967 GPRESSAVG: 49308500 50.8716 -32.3113 -39.8868 -33.9759 -1.55544 -37.4081 -41.8185 -34.9591 14.474 TIMING: 49308500 CPU: 98478.1, 0.0093009/step Wall: 98478.1, 0.0093009/step, 1.78655 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49308500 1887.6971 10373.4972 6877.2791 86.9537 -81827.9922 750.6788 0.0000 0.0000 24633.5155 -37218.3707 313.0459 -61851.8862 -37037.9414 310.2489 134.3849 172.5164 349981.7039 20.6973 21.2634 PRESSURE: 49309000 231.101 194.264 217.393 194.264 38.1299 -240.797 217.393 -240.797 350.422 GPRESSURE: 49309000 207.765 162.458 176.449 115.046 132.841 -119.61 230.527 -178.653 294.612 PRESSAVG: 49309000 -6.80746 -56.1955 22.2701 -56.1955 24.6519 -8.70731 22.2701 -8.70731 -8.1683 GPRESSAVG: 49309000 -6.99074 -54.6431 22.2398 -55.839 24.6897 -8.88204 24.333 -7.90439 -7.80069 TIMING: 49309000 CPU: 98482.7, 0.00920092/step Wall: 98482.7, 0.00920092/step, 1.76607 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49309000 1832.3598 10609.4694 6890.1970 106.7067 -81438.3653 717.0098 0.0000 0.0000 24370.0248 -36912.5978 309.6974 -61282.6226 -36738.9482 309.7230 206.5510 211.7393 351757.3997 3.2254 3.2994 PRESSURE: 49309500 -462.065 -88.2548 -7.08435 -88.2548 -124.401 93.6432 -7.08435 93.6432 -10.6826 GPRESSURE: 49309500 -332.868 -10.0925 -11.8205 -32.7687 -263.495 82.7555 61.9567 114.238 128.47 PRESSAVG: 49309500 37.806 -17.3225 0.551144 -17.3225 -34.1449 6.03715 0.551144 6.03715 -9.72957 GPRESSAVG: 49309500 37.7743 -19.8599 0.349427 -16.7138 -33.5545 6.48476 0.503563 6.59255 -10.5278 TIMING: 49309500 CPU: 98487.3, 0.00921672/step Wall: 98487.3, 0.00921672/step, 1.76782 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49309500 1882.7672 10576.7098 6940.6375 95.5527 -81195.3152 435.5587 0.0000 0.0000 24494.1745 -36769.9149 311.2752 -61264.0894 -36589.7600 311.4260 -199.0494 -155.9641 351060.8199 -2.0229 -2.1027 LDB: ============= START OF LOAD BALANCING ============== 98491.6 LDB: ============== END OF LOAD BALANCING =============== 98491.6 LDB: =============== DONE WITH MIGRATION ================ 98491.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98492 LDB: Largest compute 3084 load 0.043677 is 13.3% of average load 0.329411 LDB: Average compute 0.011252 is 3.4% of average load 0.329411 LDB: TIME 98492 LOAD: AVG 0.329411 MAX 0.352304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98492 LOAD: AVG 0.329411 MAX 0.352304 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98492 LOAD: AVG 0.329411 MAX 0.347226 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98492 LDB: =============== DONE WITH MIGRATION ================ 98492 Info: useSync: 1 useProxySync: 0 PRESSURE: 49310000 472.089 3.80639 100.295 3.80639 98.513 268.737 100.295 268.737 342.712 GPRESSURE: 49310000 347.39 116.139 78.2915 45.7161 249.808 226.604 194.192 170.226 430.738 PRESSAVG: 49310000 57.0922 -41.9826 -12.0128 -41.9826 22.0407 -24.102 -12.0128 -24.102 -10.8257 GPRESSAVG: 49310000 57.7837 -41.2996 -12.6671 -42.8619 22.2364 -24.6631 -11.2442 -24.5479 -11.1635 TIMING: 49310000 CPU: 98492, 0.00926799/step Wall: 98492, 0.00926798/step, 1.77636 hours remaining, 3951.109375 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: 49310000 1913.2521 10589.0426 6863.3184 95.1986 -81481.3866 658.7884 0.0000 0.0000 24425.7644 -36936.0222 310.4058 -61361.7866 -36766.5335 311.3555 304.4379 342.6452 350352.5730 22.7690 22.9522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49310000 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: 49310500 -177.643 52.4564 -196.719 52.4564 327.673 206.32 -196.719 206.32 -426.477 GPRESSURE: 49310500 -82.279 -160.039 75.8338 39.4389 181.982 178.217 -208.748 356.949 -290.431 PRESSAVG: 49310500 10.4879 -1.82303 -6.60584 -1.82303 -31.7781 17.8686 -6.60584 17.8686 -37.5733 GPRESSAVG: 49310500 10.495 -2.61611 -5.93993 -2.34831 -32.3326 15.6466 -7.13512 20.6293 -35.1631 TIMING: 49310500 CPU: 98496.6, 0.00930029/step Wall: 98496.6, 0.00930029/step, 1.78126 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49310500 1876.5519 10442.2965 6891.0638 89.9219 -81353.0140 664.7718 0.0000 0.0000 24712.4594 -36675.9488 314.0491 -61388.4081 -36486.7834 311.3572 -92.1489 -63.5762 351781.3114 -19.6211 -19.0002 PRESSURE: 49311000 581.963 507.554 -131.958 507.554 27.515 -148.414 -131.958 -148.414 393.551 GPRESSURE: 49311000 598.715 383.175 -138.408 506.463 141.086 -147.646 -41.6449 -90.6922 325.588 PRESSAVG: 49311000 20.804 29.3175 34.666 29.3175 -20.5229 13.13 34.666 13.13 8.32456 GPRESSAVG: 49311000 20.9832 30.3269 35.5391 28.9432 -19.1279 14.2495 33.5635 12.3745 7.67105 TIMING: 49311000 CPU: 98501.3, 0.0092772/step Wall: 98501.3, 0.0092772/step, 1.77555 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49311000 1928.4543 10449.2744 6961.5601 88.0102 -81352.1831 648.5585 0.0000 0.0000 24462.3907 -36813.9348 310.8712 -61276.3255 -36639.6844 311.6572 334.3430 355.1297 351038.6948 2.8685 3.1754 LDB: ============= START OF LOAD BALANCING ============== 98506.5 LDB: ============== END OF LOAD BALANCING =============== 98506.5 LDB: =============== DONE WITH MIGRATION ================ 98506.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98506.9 LDB: Largest compute 3084 load 0.046055 is 13.9% of average load 0.330637 LDB: Average compute 0.011245 is 3.4% of average load 0.330637 LDB: TIME 98506.9 LOAD: AVG 0.330637 MAX 0.351513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98506.9 LOAD: AVG 0.330637 MAX 0.351513 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98506.9 LOAD: AVG 0.330637 MAX 0.348437 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98506.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98506.9 PRESSURE: 49311500 -659.626 -127.633 149.176 -127.633 -114.507 -139.489 149.176 -139.489 -184.468 GPRESSURE: 49311500 -515.65 -81.1684 283.652 -55.8643 -21.5689 91.1683 222.969 -180.417 -275.617 PRESSAVG: 49311500 -27.8015 4.05265 -0.603138 4.05265 12.6032 -31.4494 -0.603138 -31.4494 1.3848 GPRESSAVG: 49311500 -27.2358 3.83713 0.824349 5.42285 10.6298 -31.3144 -2.48538 -30.4166 1.15864 TIMING: 49311500 CPU: 98505.9, 0.00927506/step Wall: 98505.9, 0.00927506/step, 1.77385 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49311500 1919.3173 10414.2793 6872.1603 80.9277 -81212.7905 453.3799 0.0000 0.0000 24326.9983 -37145.7277 309.1507 -61472.7260 -36968.8732 310.8677 -319.5335 -270.9451 350819.0773 -4.6045 -5.1491 PRESSURE: 49312000 -206.933 -27.8409 -339.094 -27.8409 -316.476 199.478 -339.094 199.478 -193.669 GPRESSURE: 49312000 -182.584 -44.8108 -389.044 -222.107 -213.219 248.78 -332.056 -78.3607 -216.89 PRESSAVG: 49312000 24.9377 49.3547 15.5651 49.3547 8.37404 -54.4526 15.5651 -54.4526 -7.0378 GPRESSAVG: 49312000 26.5738 49.4675 14.6877 49.1945 6.97601 -54.627 16.0642 -54.7248 -7.56678 TIMING: 49312000 CPU: 98510.5, 0.00921785/step Wall: 98510.5, 0.00921785/step, 1.76163 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49312000 1873.8211 10477.4742 6887.5284 97.4910 -81353.9994 554.1724 0.0000 0.0000 24497.4435 -36966.0689 311.3167 -61463.5123 -36785.3750 309.7977 -239.0259 -204.2311 351435.2280 8.7580 8.6610 PRESSURE: 49312500 -383.265 -145.446 84.4908 -145.446 157.16 4.97743 84.4908 4.97743 -500.62 GPRESSURE: 49312500 -294.238 -159.035 147.837 131.854 -5.49842 25.7044 97.0652 154.855 -328.179 PRESSAVG: 49312500 -32.2767 23.9148 4.78142 23.9148 -11.9119 -20.783 4.78142 -20.783 -11.7151 GPRESSAVG: 49312500 -33.7883 23.8622 3.87412 25.0028 -11.2756 -20.6056 2.43231 -21.1651 -10.4273 TIMING: 49312500 CPU: 98515.1, 0.00924112/step Wall: 98515.1, 0.00924112/step, 1.7648 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49312500 1926.3893 10445.9450 6856.4523 87.1935 -81302.4662 414.4152 0.0000 0.0000 24617.7785 -36954.2924 312.8459 -61572.0709 -36771.2701 310.6836 -242.2417 -209.3050 349421.3200 -18.6346 -18.4971 LDB: ============= START OF LOAD BALANCING ============== 98521.3 LDB: ============== END OF LOAD BALANCING =============== 98521.3 LDB: =============== DONE WITH MIGRATION ================ 98521.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98521.7 LDB: Largest compute 3084 load 0.044595 is 13.6% of average load 0.328417 LDB: Average compute 0.011237 is 3.4% of average load 0.328417 LDB: TIME 98521.7 LOAD: AVG 0.328417 MAX 0.354104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98521.7 LOAD: AVG 0.328417 MAX 0.354104 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98521.7 LOAD: AVG 0.328417 MAX 0.345884 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98521.7 LDB: =============== DONE WITH MIGRATION ================ 98521.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49313000 43.2826 -215.097 97.3645 -215.097 -221.688 -57.9134 97.3645 -57.9134 -23.0018 GPRESSURE: 49313000 -0.103554 -2.64263 201.493 -111.496 -6.24601 -186.851 -6.15607 6.41649 -125.664 PRESSAVG: 49313000 -11.8666 21.4812 18.9565 21.4812 6.26568 -32.3864 18.9565 -32.3864 11.8048 GPRESSAVG: 49313000 -10.6476 22.4374 19.781 22.2957 5.85927 -33.8284 19.7256 -33.6236 12.6968 TIMING: 49313000 CPU: 98519.8, 0.00927765/step Wall: 98519.8, 0.00927765/step, 1.77048 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49313000 1917.8032 10549.4614 6880.5367 86.8749 -81473.2553 690.9038 0.0000 0.0000 24252.8751 -37094.8003 308.2087 -61347.6754 -36908.1329 310.2958 -67.1358 -44.0044 350912.9039 2.0680 2.6361 PRESSURE: 49313500 -589.024 -130.018 153.399 -130.018 -299.15 435.039 153.399 435.039 192.898 GPRESSURE: 49313500 -531.294 -93.4686 139.604 -56.9845 -375.733 313.147 132.261 388.783 266.535 PRESSAVG: 49313500 2.28593 14.5403 19.8976 14.5403 0.601183 -29.3448 19.8976 -29.3448 2.23262 GPRESSAVG: 49313500 3.09978 15.1436 19.6576 15.0719 -1.46484 -29.4189 19.4552 -29.3407 2.153 TIMING: 49313500 CPU: 98524.4, 0.00926573/step Wall: 98524.4, 0.00926573/step, 1.76692 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49313500 1964.0099 10472.6249 6886.9985 86.4383 -81344.8257 662.2634 0.0000 0.0000 24332.1451 -36940.3457 309.2161 -61272.4907 -36756.3294 309.9187 -231.7587 -213.4974 351497.6630 1.7066 1.2626 PRESSURE: 49314000 89.154 -130.783 -67.1783 -130.783 -238.115 108.123 -67.1783 108.123 -690.243 GPRESSURE: 49314000 146.588 -198.446 -38.1048 -16.0803 -372.496 -46.7045 -148.621 221.199 -525.756 PRESSAVG: 49314000 33.3899 6.634 17.9704 6.634 4.24424 72.6701 17.9704 72.6701 -10.2274 GPRESSAVG: 49314000 31.8146 5.40653 18.2095 5.97265 3.49709 73.9872 19.3737 69.8918 -10.3179 TIMING: 49314000 CPU: 98529, 0.00923471/step Wall: 98529, 0.00923471/step, 1.75972 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49314000 1933.8258 10470.7968 6827.8103 91.2915 -81421.2066 486.0413 0.0000 0.0000 24475.6056 -37135.8354 311.0392 -61611.4410 -36964.2409 310.3524 -279.7346 -250.5546 351505.9110 9.1356 8.3313 PRESSURE: 49314500 579.253 68.6931 96.4173 68.6931 689.343 -78.5098 96.4173 -78.5098 -5.32378 GPRESSURE: 49314500 508.47 66.3033 -120.32 -56.3122 710.802 -49.6838 258.355 46.3583 43.4169 PRESSAVG: 49314500 -29.2421 -22.0568 -8.40643 -22.0568 21.4676 -11.7442 -8.40643 -11.7442 12.9793 GPRESSAVG: 49314500 -28.0463 -21.0096 -9.29459 -22.74 21.3774 -13.4927 -8.22794 -10.2259 12.2075 TIMING: 49314500 CPU: 98533.6, 0.00922735/step Wall: 98533.6, 0.00922735/step, 1.75704 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49314500 1889.9627 10388.5342 6892.4889 91.7280 -81554.3250 556.5156 0.0000 0.0000 24145.8156 -37589.2800 306.8482 -61735.0956 -37414.9824 308.8531 421.0906 420.8961 351048.0844 1.7350 1.8462 LDB: ============= START OF LOAD BALANCING ============== 98536.1 LDB: ============== END OF LOAD BALANCING =============== 98536.1 LDB: =============== DONE WITH MIGRATION ================ 98536.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98536.5 LDB: Largest compute 454 load 0.044106 is 13.4% of average load 0.328617 LDB: Average compute 0.011217 is 3.4% of average load 0.328617 LDB: TIME 98536.5 LOAD: AVG 0.328617 MAX 0.349467 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98536.5 LOAD: AVG 0.328617 MAX 0.349467 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98536.5 LOAD: AVG 0.328617 MAX 0.345942 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98536.5 LDB: =============== DONE WITH MIGRATION ================ 98536.5 Info: useSync: 1 useProxySync: 0 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 -76.0621 300.098 181.302 300.098 -39.6198 -176.51 181.302 -176.51 -223.557 GPRESSURE: 49315000 -14.7562 309.656 117.411 312.581 75.2537 -81.4182 -43.5734 -179.772 -327.036 PRESSAVG: 49315000 -10.7163 -52.4562 -7.32854 -52.4562 34.4123 -16.6246 -7.32854 -16.6246 3.42684 GPRESSAVG: 49315000 -10.0264 -52.9566 -7.0058 -53.2165 35.6023 -15.4952 -6.94095 -15.9955 3.76553 TIMING: 49315000 CPU: 98538.3, 0.00924082/step Wall: 98538.3, 0.00924082/step, 1.75832 hours remaining, 3951.109375 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: 49315000 1888.5153 10344.9723 6845.9463 91.7279 -81189.7071 480.0079 0.0000 0.0000 24310.1368 -37228.4008 308.9364 -61538.5375 -37045.9422 308.6134 -113.0795 -88.8462 350242.3219 9.0410 9.7805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49315000 PRESSURE: 49315500 -135.056 109.391 -265.914 109.391 -21.159 83.3529 -265.914 83.3529 -225.125 GPRESSURE: 49315500 -54.3256 334.102 -233.848 55.0375 0.735369 36.5181 -243.889 154.889 -231.182 PRESSAVG: 49315500 -29.855 -39.6092 -20.1027 -39.6092 34.8745 5.11631 -20.1027 5.11631 21.2923 GPRESSAVG: 49315500 -31.4462 -40.3999 -19.6477 -40.3579 37.0012 4.54136 -20.7808 5.08351 23.2799 TIMING: 49315500 CPU: 98542.9, 0.00925507/step Wall: 98542.9, 0.00925507/step, 1.75975 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49315500 1892.1602 10322.5202 6865.9419 100.2244 -81562.9305 627.7685 0.0000 0.0000 24424.0888 -37330.2264 310.3845 -61754.3152 -37158.8750 309.2539 -127.1134 -94.9240 350679.1297 8.7706 9.6116 PRESSURE: 49316000 -224.753 -0.0833909 -250.091 -0.0833909 -42.0555 32.4568 -250.091 32.4568 -621.828 GPRESSURE: 49316000 -119.298 70.4854 -273.81 22.958 7.19558 29.998 -152.935 58.7635 -741.394 PRESSAVG: 49316000 -37.4889 -16.0558 -16.8052 -16.0558 85.491 22.1734 -16.8052 22.1734 -18.6817 GPRESSAVG: 49316000 -37.3588 -15.2882 -17.2057 -16.594 83.7596 23.7485 -18.4899 24.8224 -17.8571 TIMING: 49316000 CPU: 98547.5, 0.00927948/step Wall: 98547.5, 0.00927948/step, 1.7631 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49316000 1888.3583 10528.3030 6854.0028 83.2130 -81130.9330 432.2703 0.0000 0.0000 24327.9099 -37016.8757 309.1622 -61344.7856 -36845.4009 309.8041 -296.2124 -284.4986 350794.9255 9.7735 9.5146 LDB: ============= START OF LOAD BALANCING ============== 98550.9 LDB: ============== END OF LOAD BALANCING =============== 98550.9 LDB: =============== DONE WITH MIGRATION ================ 98550.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98551.3 LDB: Largest compute 3083 load 0.048215 is 14.6% of average load 0.329881 LDB: Average compute 0.011251 is 3.4% of average load 0.329881 LDB: TIME 98551.3 LOAD: AVG 0.329881 MAX 0.356807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98551.3 LOAD: AVG 0.329881 MAX 0.356807 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98551.3 LOAD: AVG 0.329881 MAX 0.347607 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98551.3 LDB: =============== DONE WITH MIGRATION ================ 98551.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49316500 365.664 -209.52 -214.701 -209.52 323.544 -10.6591 -214.701 -10.6591 290.049 GPRESSURE: 49316500 537.765 -64.6642 -297.452 -108.878 341.919 58.6336 70.6493 -94.4448 216.46 PRESSAVG: 49316500 69.6199 25.0305 -16.1502 25.0305 -87.701 14.4931 -16.1502 14.4931 -9.41847 GPRESSAVG: 49316500 68.6138 25.7864 -14.9063 24.5384 -88.9189 15.5962 -15.3004 12.4712 -11.1241 TIMING: 49316500 CPU: 98552.2, 0.00929325/step Wall: 98552.2, 0.00929325/step, 1.76443 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49316500 1878.2904 10407.7331 6889.6774 91.1051 -81784.9687 890.2203 0.0000 0.0000 24374.9547 -37252.9876 309.7601 -61627.9424 -37071.9951 309.8158 326.4188 365.3814 348645.9763 -9.1665 -10.4764 PRESSURE: 49317000 433.997 -257.625 173.672 -257.625 109.742 -119.222 173.672 -119.222 353.236 GPRESSURE: 49317000 443.758 -206.482 215.038 -239.479 231.583 -103.851 134.081 -82.5199 360.364 PRESSAVG: 49317000 66.259 22.4019 -13.5532 22.4019 -41.3245 22.6292 -13.5532 22.6292 -31.2261 GPRESSAVG: 49317000 65.4687 23.6711 -13.278 21.7764 -40.542 22.8007 -14.6295 21.9744 -31.7047 TIMING: 49317000 CPU: 98556.8, 0.00929233/step Wall: 98556.8, 0.00929233/step, 1.76296 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49317000 1924.8170 10381.3304 6879.0794 85.4406 -81431.9234 556.9308 0.0000 0.0000 24427.2120 -37177.1133 310.4242 -61604.3253 -36996.2934 309.5820 298.9916 345.2349 348926.5519 -2.0972 -2.2593 PRESSURE: 49317500 271.439 104.263 -203.33 104.263 563.55 49.4781 -203.33 49.4781 199.979 GPRESSURE: 49317500 273.942 126.196 -152.287 151.953 634.454 13.5228 -118.837 26.1501 205.866 PRESSAVG: 49317500 -5.9374 86.6941 6.52691 86.6941 51.2146 -9.04503 6.52691 -9.04503 -15.0913 GPRESSAVG: 49317500 -6.09944 87.8043 6.80256 86.6553 49.6177 -9.42866 6.79522 -8.08383 -15.5071 TIMING: 49317500 CPU: 98561.4, 0.00925802/step Wall: 98561.4, 0.00925802/step, 1.75517 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49317500 1898.9944 10353.6738 6911.6311 98.1529 -81577.2140 701.9137 0.0000 0.0000 24473.4411 -37139.4070 311.0117 -61612.8481 -36959.7587 309.9545 344.9894 371.4208 350241.3381 10.0620 9.3370 LDB: ============= START OF LOAD BALANCING ============== 98565.8 LDB: ============== END OF LOAD BALANCING =============== 98565.8 LDB: =============== DONE WITH MIGRATION ================ 98565.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98566.1 LDB: Largest compute 3084 load 0.045042 is 13.6% of average load 0.330946 LDB: Average compute 0.011278 is 3.4% of average load 0.330946 LDB: TIME 98566.1 LOAD: AVG 0.330946 MAX 0.349498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98566.1 LOAD: AVG 0.330946 MAX 0.349498 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98566.1 LOAD: AVG 0.330946 MAX 0.348931 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98566.1 LDB: =============== DONE WITH MIGRATION ================ 98566.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49318000 377.677 -455.904 118.518 -455.904 268.364 131.291 118.518 131.291 729.525 GPRESSURE: 49318000 430.957 -429.804 137.895 -461.908 339.329 140.088 122.264 117.417 663.107 PRESSAVG: 49318000 -17.5486 39.6099 -39.0204 39.6099 20.4055 -41.3355 -39.0204 -41.3355 -4.10501 GPRESSAVG: 49318000 -16.8069 39.061 -40.1808 40.478 17.84 -41.572 -39.1425 -42.4062 -4.38368 TIMING: 49318000 CPU: 98566.1, 0.00928545/step Wall: 98566.1, 0.00928545/step, 1.75908 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49318000 1850.2522 10421.4932 6914.6559 79.4791 -81565.6562 764.3741 0.0000 0.0000 24399.2197 -37136.1819 310.0685 -61535.4016 -36959.3203 310.3603 458.5220 477.7975 350122.0673 -0.4160 -1.1169 PRESSURE: 49318500 236.67 93.5155 -209.299 93.5155 -439.817 -154.451 -209.299 -154.451 194.912 GPRESSURE: 49318500 321.451 55.2797 -117.504 232.012 -355.775 -41.6056 -265.434 -115.82 105.248 PRESSAVG: 49318500 4.40093 -11.0394 8.33201 -11.0394 -6.64684 -32.6423 8.33201 -32.6423 7.98365 GPRESSAVG: 49318500 4.86967 -12.278 7.90779 -10.3075 -7.88631 -31.4212 7.56642 -34.4895 7.1304 TIMING: 49318500 CPU: 98570.7, 0.00926543/step Wall: 98570.7, 0.00926543/step, 1.754 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49318500 1863.6675 10431.6929 6930.5827 93.4834 -81854.2028 891.0988 0.0000 0.0000 24410.8421 -37232.8354 310.2162 -61643.6776 -37052.9327 309.7810 -2.7452 23.6411 350475.2933 1.9126 1.3713 PRESSURE: 49319000 -310.49 53.0983 40.7772 53.0983 -370.346 -212.627 40.7772 -212.627 -150.767 GPRESSURE: 49319000 -215.642 154.027 118.968 73.133 -395.861 -176.084 -155.706 7.57382 -125.09 PRESSAVG: 49319000 -0.847139 13.4166 13.7423 13.4166 18.2061 -41.1574 13.7423 -41.1574 13.7539 GPRESSAVG: 49319000 -1.61475 16.0191 13.4607 11.5969 17.9982 -41.3269 11.3635 -40.3052 14.2557 TIMING: 49319000 CPU: 98575.4, 0.00928532/step Wall: 98575.4, 0.00928532/step, 1.75647 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49319000 1975.9322 10525.2459 6914.9715 89.4809 -81503.9453 692.0952 0.0000 0.0000 24454.9587 -36851.2607 310.7768 -61306.2195 -36673.6016 311.7638 -277.2008 -245.5309 349489.4854 10.3710 10.2131 LDB: ============= START OF LOAD BALANCING ============== 98580.6 LDB: ============== END OF LOAD BALANCING =============== 98580.6 LDB: =============== DONE WITH MIGRATION ================ 98580.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98581 LDB: Largest compute 3083 load 0.046020 is 13.9% of average load 0.330246 LDB: Average compute 0.011253 is 3.4% of average load 0.330246 LDB: TIME 98581 LOAD: AVG 0.330246 MAX 0.356885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98581 LOAD: AVG 0.330246 MAX 0.356885 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98581 LOAD: AVG 0.330246 MAX 0.347519 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98581 LDB: =============== DONE WITH MIGRATION ================ 98581 Info: useSync: 1 useProxySync: 0 PRESSURE: 49319500 210.672 -205.197 -65.4144 -205.197 -295.812 -49.7349 -65.4144 -49.7349 -402.156 GPRESSURE: 49319500 103.242 -56.5027 29.0786 -172.643 -221.634 19.1077 -84.7098 203.555 -265.368 PRESSAVG: 49319500 -44.5638 8.44809 -72.5339 8.44809 43.8531 -49.7784 -72.5339 -49.7784 16.0025 GPRESSAVG: 49319500 -45.1707 5.99682 -74.0945 8.0287 44.0607 -50.4375 -70.5501 -50.5462 16.7937 TIMING: 49319500 CPU: 98580, 0.00931543/step Wall: 98580, 0.00931543/step, 1.76087 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49319500 1906.6081 10485.3316 6929.7530 94.4393 -81312.5237 518.6255 0.0000 0.0000 24462.4285 -36915.3377 310.8717 -61377.7662 -36732.6560 311.1954 -162.4319 -127.9199 351595.9488 5.0973 5.2279 WRITING COORDINATES TO DCD FILE AT STEP 49320000 WRITING COORDINATES TO RESTART FILE AT STEP 49320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49320000 -6.18254 233.938 -412.484 233.938 -181.041 -234.031 -412.484 -234.031 -306.861 GPRESSURE: 49320000 60.524 125.217 -406.774 224.717 -180.277 -110.481 -152.102 -198.091 -286.87 PRESSAVG: 49320000 -91.6774 6.68549 40.1704 6.68549 65.4455 -61.785 40.1704 -61.785 19.926 GPRESSAVG: 49320000 -91.7784 5.59903 40.5225 6.88301 65.3533 -61.4196 40.3743 -61.3287 19.2648 TIMING: 49320000 CPU: 98584.7, 0.00929939/step Wall: 98584.7, 0.00929939/step, 1.75655 hours remaining, 3951.109375 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: 49320000 1885.1693 10407.4315 6923.2973 94.3937 -81317.1641 600.9239 0.0000 0.0000 24559.4174 -36846.5310 312.1043 -61405.9484 -36654.3648 311.6717 -164.6949 -135.5409 351708.0792 -2.1020 -2.3868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49320000 PRESSURE: 49320500 -218.253 22.846 78.6283 22.846 -185.028 -33.6312 78.6283 -33.6312 -187.706 GPRESSURE: 49320500 -251.617 114.305 172.344 -35.5082 -189.915 -62.6798 77.5825 -43.2217 -84.2287 PRESSAVG: 49320500 -34.3138 25.6674 -36.9547 25.6674 2.95444 9.74576 -36.9547 9.74576 26.0991 GPRESSAVG: 49320500 -32.6914 27.1889 -36.5674 26.1621 2.04328 8.38889 -37.5394 10.9825 26.6459 TIMING: 49320500 CPU: 98589.3, 0.00928569/step Wall: 98589.3, 0.00928569/step, 1.75267 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49320500 1932.1810 10350.4315 6940.0364 99.4473 -81567.5042 623.4240 0.0000 0.0000 24436.0868 -37185.8972 310.5370 -61621.9840 -37012.2423 310.3643 -196.9954 -175.2535 350105.7887 -1.7534 -1.3341 LDB: ============= START OF LOAD BALANCING ============== 98595.5 LDB: ============== END OF LOAD BALANCING =============== 98595.5 LDB: =============== DONE WITH MIGRATION ================ 98595.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98595.8 LDB: Largest compute 3083 load 0.047621 is 14.5% of average load 0.329305 LDB: Average compute 0.011274 is 3.4% of average load 0.329305 LDB: TIME 98595.8 LOAD: AVG 0.329305 MAX 0.354409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98595.8 LOAD: AVG 0.329305 MAX 0.354409 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98595.8 LOAD: AVG 0.329305 MAX 0.34654 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98595.8 LDB: =============== DONE WITH MIGRATION ================ 98595.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49321000 267.617 26.3642 -281.978 26.3642 16.7781 -282.609 -281.978 -282.609 708.418 GPRESSURE: 49321000 268.296 -55.6582 -225.78 -223.99 118.665 -260.672 -171.351 -103.146 613.92 PRESSAVG: 49321000 -44.0852 31.5459 -30.3594 31.5459 -0.900687 -41.7253 -30.3594 -41.7253 -1.89361 GPRESSAVG: 49321000 -42.4414 32.4294 -31.1654 31.3833 0.257354 -40.644 -28.2532 -42.7462 -1.6067 TIMING: 49321000 CPU: 98593.9, 0.00924184/step Wall: 98593.9, 0.00924184/step, 1.74311 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49321000 1948.8964 10489.0658 6867.7210 87.4724 -81871.4102 749.9717 0.0000 0.0000 24476.1602 -37252.1227 311.0462 -61728.2829 -37068.8400 309.2073 330.9379 333.6271 349235.1238 -15.6265 -14.5969 PRESSURE: 49321500 721.676 -108.467 155.333 -108.467 127.951 97.1498 155.333 97.1498 294.447 GPRESSURE: 49321500 641.302 -166.194 248.036 -140.232 312.724 -31.622 20.4939 194.88 262.153 PRESSAVG: 49321500 -56.3856 9.65104 -35.2036 9.65104 22.2633 8.12091 -35.2036 8.12091 -1.88342 GPRESSAVG: 49321500 -56.5405 10.9074 -34.7255 9.23451 22.8523 7.09295 -37.9419 8.03259 -1.12473 TIMING: 49321500 CPU: 98598.5, 0.00921926/step Wall: 98598.5, 0.00921926/step, 1.73757 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49321500 1881.6633 10378.4401 6886.0027 95.2797 -81430.7437 631.2706 0.0000 0.0000 24421.9209 -37136.1663 310.3569 -61558.0872 -36963.6130 309.5329 381.3581 405.3931 349836.6994 -12.0019 -11.6043 PRESSURE: 49322000 -84.7622 -56.7192 -168.19 -56.7192 -216.071 -279.771 -168.19 -279.771 61.6798 GPRESSURE: 49322000 -155.908 35.795 -106.623 -78.0055 -228.802 -278.017 -232.902 -276.81 168.905 PRESSAVG: 49322000 -28.7895 22.4009 -3.47081 22.4009 -15.3725 -54.6483 -3.47081 -54.6483 -20.3158 GPRESSAVG: 49322000 -29.7231 21.9182 -3.33934 22.4903 -16.8366 -56.1698 -2.73034 -54.6062 -20.4578 TIMING: 49322000 CPU: 98603.2, 0.00925345/step Wall: 98603.2, 0.00925345/step, 1.74273 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49322000 1944.2197 10499.7636 6900.4164 89.6514 -81250.5168 452.4333 0.0000 0.0000 24283.5423 -37080.4900 308.5984 -61364.0323 -36914.9704 309.8791 -79.7180 -71.9350 351318.4141 -21.4926 -22.3392 PRESSURE: 49322500 588.394 9.65927 -137.377 9.65927 -188.095 99.7778 -137.377 99.7778 -248.773 GPRESSURE: 49322500 568.757 36.8788 -274.562 169.068 -128.275 112.092 -127.528 132.504 -262.94 PRESSAVG: 49322500 35.1138 8.19381 -19.0101 8.19381 -15.3817 14.5011 -19.0101 14.5011 7.08816 GPRESSAVG: 49322500 34.4621 7.21502 -18.5601 9.57084 -16.5268 15.9682 -20.2056 11.77 6.6991 TIMING: 49322500 CPU: 98607.8, 0.00929568/step Wall: 98607.8, 0.00929568/step, 1.7494 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49322500 1980.9616 10542.6844 6936.1459 90.0750 -81775.2305 723.4694 0.0000 0.0000 24281.8267 -37220.0675 308.5766 -61501.8942 -37049.3996 309.7013 50.5085 59.1807 349769.6977 8.9401 8.2115 LDB: ============= START OF LOAD BALANCING ============== 98610.3 LDB: ============== END OF LOAD BALANCING =============== 98610.3 LDB: =============== DONE WITH MIGRATION ================ 98610.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98610.7 LDB: Largest compute 3084 load 0.052370 is 15.9% of average load 0.329531 LDB: Average compute 0.011219 is 3.4% of average load 0.329531 LDB: TIME 98610.7 LOAD: AVG 0.329531 MAX 0.35909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98610.7 LOAD: AVG 0.329531 MAX 0.35909 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98610.7 LOAD: AVG 0.329531 MAX 0.347396 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98610.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98610.7 PRESSURE: 49323000 -217.669 -185.52 -334.356 -185.52 292.571 -305.859 -334.356 -305.859 24.574 GPRESSURE: 49323000 -103.294 -47.9018 -453.121 -342.119 141.272 -223.93 -236.142 -271.327 91.4345 PRESSAVG: 49323000 -12.5809 -46.4423 -34.3094 -46.4423 13.6718 -32.7825 -34.3094 -32.7825 15.4764 GPRESSAVG: 49323000 -11.7372 -46.8191 -34.603 -45.3467 14.068 -33.2342 -33.1395 -31.2781 16.2921 TIMING: 49323000 CPU: 98612.5, 0.00933725/step Wall: 98612.5, 0.00933725/step, 1.75592 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49323000 1865.1820 10519.6208 6848.7088 104.6365 -81402.7663 440.6704 0.0000 0.0000 24320.3251 -37303.6227 309.0659 -61623.9477 -37121.2476 309.4017 33.1587 43.1375 349973.6802 5.5224 6.2076 PRESSURE: 49323500 -242.912 300.181 -49.2642 300.181 -537.946 -117.962 -49.2642 -117.962 136.957 GPRESSURE: 49323500 -196.663 263.246 1.21027 131.172 -550.97 -82.95 108.185 -193.589 193.09 PRESSAVG: 49323500 -53.2371 -50.0482 -15.3586 -50.0482 3.37833 -25.5329 -15.3586 -25.5329 -14.1867 GPRESSAVG: 49323500 -54.156 -48.117 -16.5676 -49.433 2.70146 -25.6767 -16.4636 -25.6352 -15.1028 TIMING: 49323500 CPU: 98617.1, 0.00930982/step Wall: 98617.1, 0.00930982/step, 1.74947 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49323500 1968.2890 10495.4416 6867.9743 89.0950 -81703.4568 699.3787 0.0000 0.0000 24315.1344 -37268.1439 308.9999 -61583.2784 -37090.1793 309.8105 -214.6336 -184.8477 352341.6763 -21.3485 -22.1858 PRESSURE: 49324000 345.388 -47.0967 196.336 -47.0967 618.779 -73.9447 196.336 -73.9447 254.237 GPRESSURE: 49324000 360.231 64.2586 144.124 33.1058 594.614 -182.388 322.583 -47.0149 310.433 PRESSAVG: 49324000 -57.9908 -10.862 -45.3861 -10.862 -0.30276 16.5727 -45.3861 16.5727 -23.9188 GPRESSAVG: 49324000 -60.2921 -9.73166 -46.3808 -9.58981 -0.0925736 15.1549 -45.0574 17.1635 -23.7932 TIMING: 49324000 CPU: 98621.8, 0.00929655/step Wall: 98621.8, 0.00929655/step, 1.74569 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49324000 1948.9070 10382.6123 6858.8042 92.5337 -81590.2991 802.9433 0.0000 0.0000 24411.7177 -37092.7810 310.2273 -61504.4987 -36909.0462 309.2216 406.1350 421.7593 351026.9946 -27.4041 -28.0593 LDB: ============= START OF LOAD BALANCING ============== 98625.2 LDB: ============== END OF LOAD BALANCING =============== 98625.2 LDB: =============== DONE WITH MIGRATION ================ 98625.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98625.5 LDB: Largest compute 3083 load 0.043954 is 13.4% of average load 0.328784 LDB: Average compute 0.011216 is 3.4% of average load 0.328784 LDB: TIME 98625.5 LOAD: AVG 0.328784 MAX 0.348654 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98625.6 LOAD: AVG 0.328784 MAX 0.348654 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98625.6 LOAD: AVG 0.328784 MAX 0.345693 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98625.6 LDB: =============== DONE WITH MIGRATION ================ 98625.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49324500 204.605 -308.762 142.864 -308.762 319.98 182.009 142.864 182.009 109.328 GPRESSURE: 49324500 306.568 -113.376 97.0687 -181.311 189.243 184.584 105.948 -39.2056 242.682 PRESSAVG: 49324500 45.5248 5.29369 -43.1724 5.29369 -28.3889 -47.9953 -43.1724 -47.9953 -5.58737 GPRESSAVG: 49324500 45.8448 6.80703 -42.0848 4.89966 -29.6966 -46.571 -43.4332 -49.7115 -4.77157 TIMING: 49324500 CPU: 98626.4, 0.00922982/step Wall: 98626.4, 0.00922982/step, 1.73187 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49324500 1932.4882 10358.3877 6861.5164 89.0067 -81727.5730 632.1745 0.0000 0.0000 24260.4089 -37593.5905 308.3044 -61853.9995 -37419.1469 309.7115 211.3045 246.1643 350491.0186 3.8495 3.7922 PRESSURE: 49325000 326.367 -67.598 -93.4133 -67.598 57.4112 150.809 -93.4133 150.809 -0.858042 GPRESSURE: 49325000 384.736 37.1916 -56.7506 -0.0735634 160.761 165.05 -350.786 151.176 -126.041 PRESSAVG: 49325000 12.5241 -25.6805 -4.88218 -25.6805 -39.042 16.2325 -4.88218 16.2325 -2.77096 GPRESSAVG: 49325000 10.7684 -25.2284 -5.78257 -25.3166 -39.743 18.0235 -2.44185 17.4051 -1.81958 TIMING: 49325000 CPU: 98631, 0.00923738/step Wall: 98631, 0.00923738/step, 1.73201 hours remaining, 3951.109375 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: 49325000 1902.9040 10310.6648 6837.2740 81.2986 -81418.8321 608.3473 0.0000 0.0000 24267.1723 -37411.1710 308.3904 -61678.3433 -37232.4119 308.4216 127.6401 139.8184 351981.5826 -9.7630 -10.2647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49325000 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: 49325500 -358.86 -18.3166 -212.428 -18.3166 -357.68 93.4938 -212.428 93.4938 -182.918 GPRESSURE: 49325500 -333.545 79.4858 -49.5294 -41.5662 -409.261 138.75 -102.721 -20.717 -103.033 PRESSAVG: 49325500 43.1582 -31.0127 -74.4655 -31.0127 -60.8729 -39.1403 -74.4655 -39.1403 -9.8983 GPRESSAVG: 49325500 44.6459 -32.7148 -74.249 -30.3181 -61.0528 -39.4123 -74.0346 -39.5275 -9.56791 TIMING: 49325500 CPU: 98635.7, 0.00926942/step Wall: 98635.7, 0.00926942/step, 1.73673 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49325500 1873.0883 10363.2647 6858.2189 75.9724 -81412.6090 589.5513 0.0000 0.0000 24499.1544 -37153.3591 311.3384 -61652.5134 -36961.2380 308.7633 -299.8192 -281.9464 352266.4871 -9.2043 -8.6583 LDB: ============= START OF LOAD BALANCING ============== 98640 LDB: ============== END OF LOAD BALANCING =============== 98640 LDB: =============== DONE WITH MIGRATION ================ 98640 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98640.3 LDB: Largest compute 3084 load 0.046273 is 14.0% of average load 0.329448 LDB: Average compute 0.011231 is 3.4% of average load 0.329448 LDB: TIME 98640.3 LOAD: AVG 0.329448 MAX 0.351972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98640.3 LOAD: AVG 0.329448 MAX 0.351972 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98640.3 LOAD: AVG 0.329448 MAX 0.346912 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98640.3 LDB: =============== DONE WITH MIGRATION ================ 98640.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49326000 108.722 -133.031 -114.614 -133.031 50.5469 -371.381 -114.614 -371.381 1.70256 GPRESSURE: 49326000 178.384 -140.104 -120.126 20.8662 127.785 -268.501 -102.331 -260.072 -36.4475 PRESSAVG: 49326000 23.4374 84.066 -25.7137 84.066 -42.3646 21.468 -25.7137 21.468 -18.0613 GPRESSAVG: 49326000 23.6655 85.1223 -27.1478 82.8188 -43.3016 21.3908 -26.4376 21.4142 -17.8275 TIMING: 49326000 CPU: 98640.3, 0.00925394/step Wall: 98640.3, 0.00925394/step, 1.73254 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49326000 1868.2283 10372.5130 6861.7155 89.0540 -81483.8684 768.3172 0.0000 0.0000 24450.3017 -37073.7387 310.7176 -61524.0404 -36894.3389 309.7766 53.6573 89.9071 350989.1689 -12.3295 -12.4879 PRESSURE: 49326500 27.6803 80.0331 9.01999 80.0331 -275.093 1.68371 9.01999 1.68371 -242.185 GPRESSURE: 49326500 140.14 163.924 -213.843 80.2109 -197.25 -102.287 69.2262 18.333 -371.921 PRESSAVG: 49326500 43.2838 23.7739 42.544 23.7739 -15.2186 55.2221 42.544 55.2221 -7.17657 GPRESSAVG: 49326500 45.9829 25.4304 42.1697 24.8097 -17.4317 55.4373 43.1587 54.9735 -8.27218 TIMING: 49326500 CPU: 98644.9, 0.00925376/step Wall: 98644.9, 0.00925376/step, 1.73122 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49326500 1907.0879 10421.4425 6892.1479 90.3089 -81638.9468 870.4734 0.0000 0.0000 24621.6346 -36835.8516 312.8949 -61457.4862 -36650.6942 310.1828 -163.1992 -143.0105 351073.4326 6.9629 6.7597 PRESSURE: 49327000 -353.133 -143.545 127.262 -143.545 -696.876 -244.818 127.262 -244.818 -20.927 GPRESSURE: 49327000 -415.319 -36.9371 -4.82424 -144.085 -516.636 -212.946 353.725 -318.847 -32.4362 PRESSAVG: 49327000 -18.7092 44.2282 -15.9659 44.2282 17.0905 -26.9114 -15.9659 -26.9114 -27.3185 GPRESSAVG: 49327000 -18.7522 42.4221 -16.3219 43.8101 16.867 -27.4189 -15.4894 -27.8053 -27.9202 TIMING: 49327000 CPU: 98649.5, 0.00922876/step Wall: 98649.5, 0.00922876/step, 1.72527 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49327000 1935.9616 10574.7094 6897.7252 102.7086 -81094.6792 520.3649 0.0000 0.0000 24378.9483 -36684.2612 309.8108 -61063.2094 -36504.1425 311.3335 -356.9787 -321.4640 351755.7553 -9.6458 -9.9351 LDB: ============= START OF LOAD BALANCING ============== 98654.7 LDB: ============== END OF LOAD BALANCING =============== 98654.7 LDB: =============== DONE WITH MIGRATION ================ 98654.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98655.1 LDB: Largest compute 3084 load 0.044008 is 13.4% of average load 0.328788 LDB: Average compute 0.011213 is 3.4% of average load 0.328788 LDB: TIME 98655.1 LOAD: AVG 0.328788 MAX 0.349706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98655.1 LOAD: AVG 0.328788 MAX 0.349706 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98655.1 LOAD: AVG 0.328788 MAX 0.345847 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98655.1 LDB: =============== DONE WITH MIGRATION ================ 98655.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49327500 -249.507 -37.7367 -219.728 -37.7367 -84.1043 76.0012 -219.728 76.0012 274.963 GPRESSURE: 49327500 -200.652 -15.6987 -326.556 -106.367 -113.278 -114.937 -132.984 -65.9709 313.69 PRESSAVG: 49327500 -13.1879 -6.87872 -57.908 -6.87872 20.1014 11.7148 -57.908 11.7148 24.4272 GPRESSAVG: 49327500 -13.3183 -7.45118 -56.9974 -9.52011 18.2802 11.5725 -57.5114 13.6911 22.8379 TIMING: 49327500 CPU: 98654.2, 0.00924789/step Wall: 98654.2, 0.00924789/step, 1.72756 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49327500 1952.0724 10529.8733 6878.5360 85.1008 -81197.7031 567.9416 0.0000 0.0000 24474.2543 -36709.9248 311.0220 -61184.1791 -36538.9580 312.0311 -19.5495 -0.0800 351206.9441 10.4469 9.2666 PRESSURE: 49328000 246.398 -66.4685 -54.7014 -66.4685 637.522 -201.509 -54.7014 -201.509 -243.462 GPRESSURE: 49328000 245.315 -90.6185 -19.615 9.14163 591.715 -191.645 -55.4503 -319.203 -176.792 PRESSAVG: 49328000 10.3314 47.5792 -40.0178 47.5792 -41.3455 25.4072 -40.0178 25.4072 -5.98174 GPRESSAVG: 49328000 10.8916 45.9529 -42.5255 49.4829 -42.6697 27.4461 -39.5588 26.689 -7.24104 TIMING: 49328000 CPU: 98658.8, 0.00920918/step Wall: 98658.8, 0.00920918/step, 1.71905 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49328000 1925.6612 10361.2864 6912.0665 87.6306 -81081.3592 594.5986 0.0000 0.0000 24452.7086 -36747.4073 310.7482 -61200.1159 -36568.8640 312.1242 213.4860 220.0794 352490.4967 -12.3320 -13.0064 PRESSURE: 49328500 799.935 105.214 150.4 105.214 698.578 282.82 150.4 282.82 287.323 GPRESSURE: 49328500 860.279 125.387 83.2434 -28.0673 629.394 140.874 81.6703 81.6521 423.823 PRESSAVG: 49328500 -3.51402 34.5777 -14.1924 34.5777 25.2964 11.5682 -14.1924 11.5682 8.15758 GPRESSAVG: 49328500 -6.1309 34.4635 -12.9028 33.6256 25.0804 10.6789 -14.4111 11.9699 7.8575 TIMING: 49328500 CPU: 98663.4, 0.00927229/step Wall: 98663.4, 0.00927229/step, 1.72954 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49328500 1875.5140 10355.0686 6891.6716 94.2348 -81719.8123 861.6287 0.0000 0.0000 24361.2075 -37280.4871 309.5854 -61641.6946 -37103.2719 311.0074 595.2790 637.8319 349854.3166 9.9800 8.9357 LDB: ============= START OF LOAD BALANCING ============== 98669.6 LDB: ============== END OF LOAD BALANCING =============== 98669.6 LDB: =============== DONE WITH MIGRATION ================ 98669.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98670 LDB: Largest compute 3084 load 0.047764 is 14.5% of average load 0.328591 LDB: Average compute 0.011216 is 3.4% of average load 0.328591 LDB: TIME 98670 LOAD: AVG 0.328591 MAX 0.356756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98670 LOAD: AVG 0.328591 MAX 0.356756 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98670 LOAD: AVG 0.328591 MAX 0.34634 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98670 LDB: =============== DONE WITH MIGRATION ================ 98670 Info: useSync: 1 useProxySync: 0 PRESSURE: 49329000 -31.9472 228.288 -197.058 228.288 150.236 -127.705 -197.058 -127.705 353.412 GPRESSURE: 49329000 74.8223 329.322 -367.63 -27.729 38.5681 -175.44 -177.307 31.5531 362.118 PRESSAVG: 49329000 3.19193 22.3795 -4.22311 22.3795 -30.0913 6.47207 -4.22311 6.47207 -15.3427 GPRESSAVG: 49329000 4.04761 23.6538 -5.78099 22.3428 -30.9303 7.84163 -3.54375 6.37631 -14.8917 TIMING: 49329000 CPU: 98668.1, 0.00933941/step Wall: 98668.1, 0.00933941/step, 1.74076 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49329000 1918.6520 10463.7849 6900.0038 78.6442 -81789.8725 808.5817 0.0000 0.0000 24406.6201 -37213.5859 310.1625 -61620.2060 -37031.6323 308.8158 157.2335 158.5029 350545.9653 -14.0807 -13.9248 PRESSURE: 49329500 188.068 247.613 -284 247.613 307.571 -192.271 -284 -192.271 654.606 GPRESSURE: 49329500 211.141 174.753 -160.199 329.538 252.424 -124.589 -374.802 -3.10994 743.848 PRESSAVG: 49329500 -29.5295 17.03 -60.4474 17.03 19.0553 -20.0659 -60.4474 -20.0659 20.622 GPRESSAVG: 49329500 -29.6465 15.1886 -59.0544 15.4695 20.2828 -20.3434 -63.5096 -21.4086 20.2608 TIMING: 49329500 CPU: 98672.7, 0.0092474/step Wall: 98672.7, 0.0092474/step, 1.72233 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49329500 1926.3252 10417.8527 6911.2595 89.7299 -81576.1190 712.9323 0.0000 0.0000 24371.9082 -37146.1112 309.7214 -61518.0194 -36956.2766 310.4472 383.4149 402.4711 350039.6999 3.3826 3.6324 PRESSURE: 49330000 -260.114 331.078 80.9981 331.078 -35.5178 7.7146 80.9981 7.7146 478.087 GPRESSURE: 49330000 -232.227 430.001 56.2851 377.177 106.75 103.062 72.2655 -43.1823 369.722 PRESSAVG: 49330000 -6.8686 49.0636 -52.7151 49.0636 60.221 15.3002 -52.7151 15.3002 9.54915 GPRESSAVG: 49330000 -7.82864 49.6379 -56.2494 51.2489 60.6313 16.1802 -52.7309 15.3812 9.0397 TIMING: 49330000 CPU: 98677.3, 0.00923902/step Wall: 98677.3, 0.00923902/step, 1.71948 hours remaining, 3951.109375 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: 49330000 1960.0617 10514.6355 6885.8877 81.3759 -81329.4658 466.2811 0.0000 0.0000 24238.5446 -37182.6794 308.0266 -61421.2240 -37011.7827 309.9975 60.8182 81.4151 350536.6708 20.9672 20.6141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49330000 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: 49330500 -310.628 -293.998 -34.7545 -293.998 -704.7 13.8123 -34.7545 13.8123 131.134 GPRESSURE: 49330500 -333.349 -141.55 -64.1775 -248.855 -627.445 88.0911 -100.365 57.3002 62.7087 PRESSAVG: 49330500 44.3491 32.5177 -36.275 32.5177 -4.67224 27.4606 -36.275 27.4606 2.95531 GPRESSAVG: 49330500 46.4249 32.6282 -34.8226 30.8376 -5.74753 27.445 -37.8918 27.4448 2.83984 TIMING: 49330500 CPU: 98681.9, 0.00924739/step Wall: 98681.9, 0.00924739/step, 1.71976 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49330500 1910.8874 10451.1351 6815.7182 92.7078 -81706.7735 550.3132 0.0000 0.0000 24365.9368 -37520.0749 309.6455 -61886.0117 -37338.1499 309.4431 -294.7312 -299.3619 351458.6433 14.2107 14.5057 LDB: ============= START OF LOAD BALANCING ============== 98684.4 LDB: ============== END OF LOAD BALANCING =============== 98684.4 LDB: =============== DONE WITH MIGRATION ================ 98684.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98684.8 LDB: Largest compute 3083 load 0.045971 is 14.0% of average load 0.327826 LDB: Average compute 0.011211 is 3.4% of average load 0.327826 LDB: TIME 98684.8 LOAD: AVG 0.327826 MAX 0.36089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98684.8 LOAD: AVG 0.327826 MAX 0.36089 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98684.8 LOAD: AVG 0.327826 MAX 0.345202 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98684.8 LDB: =============== DONE WITH MIGRATION ================ 98684.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49331000 181.45 126.71 111.29 126.71 -100.544 -212.706 111.29 -212.706 43.9867 GPRESSURE: 49331000 256.152 194.242 48.6722 -110.588 -186.155 -248.149 201.342 -13.47 148.582 PRESSAVG: 49331000 44.2065 8.56462 -4.3257 8.56462 -92.5106 19.1506 -4.3257 19.1506 8.02685 GPRESSAVG: 49331000 44.0964 9.303 -5.27783 8.11209 -92.1738 17.9181 -6.29 19.1012 8.02659 TIMING: 49331000 CPU: 98686.5, 0.00922711/step Wall: 98686.5, 0.00922711/step, 1.7147 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49331000 1978.4537 10469.3288 6842.8155 80.5960 -81180.3683 418.1436 0.0000 0.0000 24286.3174 -37104.7133 308.6337 -61391.0308 -36924.7850 310.3169 41.6310 72.8597 350456.4273 -13.4258 -13.3503 PRESSURE: 49331500 233.163 163.042 1.72536 163.042 400.898 -51.669 1.72536 -51.669 213.973 GPRESSURE: 49331500 300.977 102.787 -110.215 166.727 368.051 -41.8633 -23.2778 -81.9793 216.148 PRESSAVG: 49331500 -7.61859 21.2772 54.1395 21.2772 -42.5775 41.2305 54.1395 41.2305 37.9403 GPRESSAVG: 49331500 -8.31683 21.1463 53.7193 21.1034 -43.1489 43.7203 53.4842 40.8537 36.6843 TIMING: 49331500 CPU: 98691.2, 0.00929398/step Wall: 98691.2, 0.00929398/step, 1.72584 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49331500 1906.1291 10467.5348 6827.5075 95.9726 -81629.3530 610.6502 0.0000 0.0000 24520.6782 -37200.8806 311.6120 -61721.5588 -37012.7010 310.3523 282.6777 295.0588 349929.9679 -4.0853 -4.9271 PRESSURE: 49332000 212.789 31.0794 134.137 31.0794 -42.4134 64.6824 134.137 64.6824 290.41 GPRESSURE: 49332000 303.052 49.0539 210.909 53.033 50.0881 19.4654 101.607 3.57582 187.577 PRESSAVG: 49332000 47.0308 47.5124 24.0924 47.5124 -24.1702 28.1695 24.0924 28.1695 7.18957 GPRESSAVG: 49332000 46.3336 46.2199 23.4604 47.3366 -24.2447 28.3847 24.2965 30.7523 7.44704 TIMING: 49332000 CPU: 98695.8, 0.00925381/step Wall: 98695.8, 0.00925381/step, 1.7171 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49332000 1917.4353 10492.4786 6831.5363 91.0994 -81560.2450 741.2092 0.0000 0.0000 24675.3170 -36811.1691 313.5771 -61486.4861 -36631.9084 310.6011 153.5951 180.2389 350655.2523 10.0167 9.8453 LDB: ============= START OF LOAD BALANCING ============== 98699.2 LDB: ============== END OF LOAD BALANCING =============== 98699.2 LDB: =============== DONE WITH MIGRATION ================ 98699.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98699.6 LDB: Largest compute 3083 load 0.047295 is 14.3% of average load 0.330101 LDB: Average compute 0.011250 is 3.4% of average load 0.330101 LDB: TIME 98699.6 LOAD: AVG 0.330101 MAX 0.353521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98699.6 LOAD: AVG 0.330101 MAX 0.353521 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98699.6 LOAD: AVG 0.330101 MAX 0.347712 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98699.6 LDB: =============== DONE WITH MIGRATION ================ 98699.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49332500 360.739 175.353 -142.983 175.353 67.0214 73.532 -142.983 73.532 -82.3467 GPRESSURE: 49332500 212.101 236.501 -31.3158 257.011 114.993 92.6589 -107.267 149.696 143.77 PRESSAVG: 49332500 18.1416 17.4853 18.169 17.4853 15.9999 -3.7484 18.169 -3.7484 -4.14769 GPRESSAVG: 49332500 17.9669 16.3534 18.261 17.7555 16.5145 -3.55805 19.4122 -4.97983 -3.38745 TIMING: 49332500 CPU: 98700.5, 0.00936566/step Wall: 98700.5, 0.00936566/step, 1.73655 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49332500 1906.2448 10424.4528 6820.8036 88.7495 -81231.3173 481.7656 0.0000 0.0000 24653.0946 -36856.2063 313.2947 -61509.3009 -36676.1481 312.1442 115.1380 156.9548 351321.0577 9.9979 10.3647 PRESSURE: 49333000 -235.576 308.333 95.5555 308.333 -256.543 368.738 95.5555 368.738 -250.24 GPRESSURE: 49333000 -365.122 207.963 -22.8871 192.609 -231.52 277.546 89.5779 354.089 -129.561 PRESSAVG: 49333000 6.94006 54.6371 55.2787 54.6371 -13.8954 9.59452 55.2787 9.59452 -4.5953 GPRESSAVG: 49333000 6.70661 55.2568 57.1032 54.4453 -12.8619 9.5017 53.1003 9.19978 -5.75806 TIMING: 49333000 CPU: 98705.2, 0.0093099/step Wall: 98705.2, 0.0093099/step, 1.72492 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49333000 1877.9717 10412.5900 6899.1471 106.6488 -81240.2129 475.1212 0.0000 0.0000 24549.6989 -36919.0353 311.9808 -61468.7342 -36742.2566 311.5657 -247.4533 -242.0676 351263.3860 -3.8502 -3.9711 PRESSURE: 49333500 370.803 -97.9765 -103.201 -97.9765 -141.991 122.39 -103.201 122.39 -579.054 GPRESSURE: 49333500 243.335 -35.9523 -121.321 -102.252 -181.374 324.932 -46.2988 10.1284 -360.099 PRESSAVG: 49333500 -14.1035 61.006 35.1138 61.006 -16.0271 -2.21354 35.1138 -2.21354 26.2122 GPRESSAVG: 49333500 -15.4761 58.6581 36.8046 62.1466 -15.9778 -2.59073 36.0642 -2.64989 27.7004 TIMING: 49333500 CPU: 98709.8, 0.00932106/step Wall: 98709.8, 0.00932106/step, 1.72569 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49333500 1887.7995 10417.5545 6890.3979 90.1074 -81534.1247 642.9472 0.0000 0.0000 24595.6043 -37009.7140 312.5641 -61605.3183 -36826.5893 310.8286 -116.7474 -99.3795 350311.7363 -1.3061 -1.2512 LDB: ============= START OF LOAD BALANCING ============== 98714.1 LDB: ============== END OF LOAD BALANCING =============== 98714.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98714.1 LDB: ============= START OF LOAD BALANCING ============== 98714.5 LDB: Largest compute 3084 load 0.044832 is 13.6% of average load 0.328779 LDB: Average compute 0.011227 is 3.4% of average load 0.328779 LDB: TIME 98714.5 LOAD: AVG 0.328779 MAX 0.360538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98714.5 LOAD: AVG 0.328779 MAX 0.360538 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98714.5 LOAD: AVG 0.328779 MAX 0.346164 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98714.5 LDB: =============== DONE WITH MIGRATION ================ 98714.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49334000 -288.952 114.773 22.6399 114.773 -153.154 76.0331 22.6399 76.0331 -290.204 GPRESSURE: 49334000 -288.211 -29.9779 -90.7056 170.86 -98.1227 109.284 -97.8495 13.5251 -237.005 PRESSAVG: 49334000 -22.2672 46.1022 25.7894 46.1022 19.9149 6.93049 25.7894 6.93049 8.70192 GPRESSAVG: 49334000 -21.9086 44.9182 24.2166 47.5967 19.8502 8.13957 24.508 5.91272 9.09609 TIMING: 49334000 CPU: 98714.5, 0.0093007/step Wall: 98714.5, 0.0093007/step, 1.72063 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49334000 1858.0085 10493.6446 6974.8380 92.6974 -81301.2599 445.2150 0.0000 0.0000 24349.6036 -37087.2527 309.4379 -61436.8564 -36898.6789 310.6737 -244.1033 -207.7797 350675.0450 2.1165 2.3459 PRESSURE: 49334500 256.488 -69.9946 -392.074 -69.9946 -225.496 -184.259 -392.074 -184.259 314.952 GPRESSURE: 49334500 169.109 -91.5765 -282.516 -219.175 -218.305 -73.8721 -328.241 -39.7528 394.302 PRESSAVG: 49334500 44.5649 -20.8803 -14.3313 -20.8803 30.2368 -15.9511 -14.3313 -15.9511 -8.99865 GPRESSAVG: 49334500 45.7435 -19.0554 -13.8546 -22.0526 30.043 -15.6134 -12.5453 -17.1991 -10.8725 TIMING: 49334500 CPU: 98719.1, 0.00925916/step Wall: 98719.1, 0.00925916/step, 1.71166 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49334500 1853.7787 10419.4748 6953.0332 82.7837 -81042.8132 366.3420 0.0000 0.0000 24356.1695 -37011.2314 309.5214 -61367.4009 -36825.0951 310.0851 115.3147 115.0353 352109.8070 21.9343 21.6380 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 24.2898 -251.942 -208.884 -251.942 -221.081 -56.1376 -208.884 -56.1376 -464.224 GPRESSURE: 49335000 -1.22547 -80.726 -226.107 -318.463 -96.7858 22.897 -201.298 -34.5263 -498.1 PRESSAVG: 49335000 -2.00504 -44.2497 -28.9103 -44.2497 -50.3795 7.65776 -28.9103 7.65776 -7.82286 GPRESSAVG: 49335000 -1.50419 -44.1703 -26.7529 -44.7449 -50.4806 5.54179 -31.3303 7.99655 -8.19818 TIMING: 49335000 CPU: 98723.8, 0.00931772/step Wall: 98723.8, 0.00931772/step, 1.72119 hours remaining, 3951.109375 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: 49335000 1885.0965 10556.5274 6865.0119 86.2453 -81117.4472 302.4280 0.0000 0.0000 24376.2620 -37045.8762 309.7767 -61422.1382 -36872.2558 309.8215 -220.3385 -198.7037 350329.8113 -20.0691 -20.0610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49335000 LDB: ============= START OF LOAD BALANCING ============== 98729 LDB: ============== END OF LOAD BALANCING =============== 98729 LDB: =============== DONE WITH MIGRATION ================ 98729 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98729.4 LDB: Largest compute 3083 load 0.044608 is 13.6% of average load 0.328407 LDB: Average compute 0.011228 is 3.4% of average load 0.328407 LDB: TIME 98729.4 LOAD: AVG 0.328407 MAX 0.355408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98729.4 LOAD: AVG 0.328407 MAX 0.355408 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98729.4 LOAD: AVG 0.328407 MAX 0.345948 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98729.4 LDB: =============== DONE WITH MIGRATION ================ 98729.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49335500 -531.998 -536.705 32.6728 -536.705 102.749 63.4321 32.6728 63.4321 -716.601 GPRESSURE: 49335500 -417.43 -522.897 110.04 -608.506 83.1937 15.1559 -106.78 47.9875 -765.949 PRESSAVG: 49335500 11.9338 -32.1208 6.3551 -32.1208 -1.45946 45.6313 6.3551 45.6313 9.36835 GPRESSAVG: 49335500 13.0855 -34.5575 3.11866 -30.0823 -4.34012 45.3479 6.57679 46.0135 8.9367 TIMING: 49335500 CPU: 98728.4, 0.00932048/step Wall: 98728.4, 0.00932048/step, 1.72041 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49335500 1944.7603 10610.1284 6848.6847 92.0419 -81104.4504 466.2827 0.0000 0.0000 24281.6409 -36860.9114 308.5743 -61142.5523 -36687.5324 310.4879 -381.9503 -366.7283 352152.7727 6.6142 5.8940 PRESSURE: 49336000 -0.843021 -219.694 259.091 -219.694 -176.551 131.05 259.091 131.05 175.701 GPRESSURE: 49336000 83.51 -223.167 311.462 -159.849 -180.458 108.15 110.509 253.563 269.963 PRESSAVG: 49336000 -38.0842 -80.4862 33.2826 -80.4862 3.79038 29.6975 33.2826 29.6975 -21.1352 GPRESSAVG: 49336000 -38.6071 -80.2475 33.4516 -81.5271 3.01368 30.0237 33.3238 28.0571 -21.1076 TIMING: 49336000 CPU: 98733, 0.00925986/step Wall: 98733, 0.00925986/step, 1.70793 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49336000 1857.7871 10499.2594 6907.9397 99.0205 -81598.7841 758.9234 0.0000 0.0000 24482.1942 -36993.6599 311.1229 -61475.8540 -36815.4759 311.5963 -0.5644 57.6719 351052.1716 -18.4763 -18.9003 PRESSURE: 49336500 -242.366 396.511 305.681 396.511 -320.243 -542.349 305.681 -542.349 -164.587 GPRESSURE: 49336500 -296.952 413.209 141.516 478.291 -227.097 -358.408 172.695 -495.44 -196.239 PRESSAVG: 49336500 61.5418 15.1233 55.1595 15.1233 -13.6215 2.77588 55.1595 2.77588 10.1311 GPRESSAVG: 49336500 63.2483 14.28 56.232 17.8619 -14.2717 1.60675 56.248 5.37783 9.1453 TIMING: 49336500 CPU: 98737.7, 0.00929665/step Wall: 98737.7, 0.00929665/step, 1.71342 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49336500 1929.6123 10421.1851 6937.5145 85.1541 -81469.0613 629.5916 0.0000 0.0000 24321.2205 -37144.7832 309.0772 -61466.0038 -36971.9967 310.3115 -242.3991 -240.0960 352121.3183 19.3504 19.3740 LDB: ============= START OF LOAD BALANCING ============== 98743.8 LDB: ============== END OF LOAD BALANCING =============== 98743.8 LDB: =============== DONE WITH MIGRATION ================ 98743.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98744.2 LDB: Largest compute 3083 load 0.044669 is 13.6% of average load 0.327437 LDB: Average compute 0.011171 is 3.4% of average load 0.327437 LDB: TIME 98744.2 LOAD: AVG 0.327437 MAX 0.352912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98744.2 LOAD: AVG 0.327437 MAX 0.352912 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98744.2 LOAD: AVG 0.327437 MAX 0.344482 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98744.2 LDB: =============== DONE WITH MIGRATION ================ 98744.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49337000 -0.744603 -39.4494 -349.422 -39.4494 -80.5885 -117.691 -349.422 -117.691 606.734 GPRESSURE: 49337000 120.531 -264.399 -245.122 59.6034 -60.537 -175.472 -325.346 88.3837 451.005 PRESSAVG: 49337000 -55.9774 13.7015 -7.28544 13.7015 45.1331 10.3361 -7.28544 10.3361 -25.8682 GPRESSAVG: 49337000 -56.4099 12.8392 -7.20211 15.0803 47.2165 10.7019 -6.75602 10.1989 -25.4456 TIMING: 49337000 CPU: 98742.3, 0.00927944/step Wall: 98742.3, 0.00927944/step, 1.70896 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49337000 1926.2073 10521.3334 6905.8156 93.6497 -81687.3148 772.5700 0.0000 0.0000 24491.9690 -36975.7699 311.2471 -61467.7389 -36799.4067 309.6951 175.1337 170.3329 350877.7789 -12.2375 -11.5463 PRESSURE: 49337500 -199.011 200.641 210.172 200.641 46.9863 -155.924 210.172 -155.924 280.259 GPRESSURE: 49337500 -71.591 132.401 166.51 43.2253 202.726 -129.169 183.725 -106.054 58.2343 PRESSAVG: 49337500 -63.293 47.2254 -30.1993 47.2254 43.9063 9.46814 -30.1993 9.46814 21.3095 GPRESSAVG: 49337500 -63.0403 45.855 -30.1088 46.3655 43.2488 9.44013 -29.0958 10.0812 18.9781 TIMING: 49337500 CPU: 98747, 0.00932078/step Wall: 98747, 0.00932078/step, 1.71528 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49337500 1936.3975 10635.4900 6910.1130 102.2850 -81448.6366 634.7765 0.0000 0.0000 24386.0545 -36843.5201 309.9012 -61229.5747 -36669.2052 310.9671 42.7448 63.1229 349680.1362 0.6409 -0.2711 PRESSURE: 49338000 -453.312 290.221 -98.8831 290.221 149.751 329.475 -98.8831 329.475 -806.617 GPRESSURE: 49338000 -301.707 411.289 -65.9048 280.139 77.0585 273.91 -270.06 313.714 -759.969 PRESSAVG: 49338000 -39.1204 27.7776 6.17184 27.7776 23.9169 -49.9725 6.17184 -49.9725 -14.4703 GPRESSAVG: 49338000 -41.4871 28.1172 5.20438 28.2634 25.1813 -48.8097 6.58202 -49.2213 -12.3029 TIMING: 49338000 CPU: 98751.6, 0.00930168/step Wall: 98751.6, 0.00930169/step, 1.71048 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49338000 1915.4536 10454.2122 6852.0889 87.6964 -81177.1050 508.7618 0.0000 0.0000 24456.6864 -36902.2057 310.7988 -61358.8921 -36741.6753 311.3391 -370.0595 -328.2060 352124.6436 -9.8913 -9.5362 PRESSURE: 49338500 233.119 -389.943 198.48 -389.943 -494.389 -495.391 198.48 -495.391 -435.764 GPRESSURE: 49338500 125.566 -356.358 88.9477 -239.698 -284.024 -229.83 32.3213 -386.656 -467.889 PRESSAVG: 49338500 6.40231 8.37868 17.919 8.37868 18.4079 -3.27759 17.919 -3.27759 6.72935 GPRESSAVG: 49338500 5.97015 9.57787 18.5767 8.46774 16.7165 -3.03612 17.8814 -2.59844 9.30398 TIMING: 49338500 CPU: 98756.3, 0.00930516/step Wall: 98756.3, 0.00930516/step, 1.70982 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49338500 1911.9013 10310.2638 6916.6188 95.6959 -81279.9159 622.0769 0.0000 0.0000 24225.9782 -37197.3810 307.8669 -61423.3592 -37018.1839 309.3128 -232.3447 -208.7823 351049.6402 10.5132 10.6635 LDB: ============= START OF LOAD BALANCING ============== 98758.8 LDB: ============== END OF LOAD BALANCING =============== 98758.8 LDB: =============== DONE WITH MIGRATION ================ 98758.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98759.1 LDB: Largest compute 3083 load 0.049354 is 15.0% of average load 0.329310 LDB: Average compute 0.011224 is 3.4% of average load 0.329310 LDB: TIME 98759.1 LOAD: AVG 0.32931 MAX 0.352653 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98759.1 LOAD: AVG 0.32931 MAX 0.352653 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98759.1 LOAD: AVG 0.32931 MAX 0.347078 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98759.1 LDB: =============== DONE WITH MIGRATION ================ 98759.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49339000 -623.468 78.2212 -30.7703 78.2212 -541.893 65.6865 -30.7703 65.6865 -608.669 GPRESSURE: 49339000 -662.626 -136.456 73.2662 154.929 -460.286 -45.3868 -31.7233 100.025 -597.857 PRESSAVG: 49339000 -18.2642 -1.00703 61.8395 -1.00703 15.1075 6.77231 61.8395 6.77231 13.478 GPRESSAVG: 49339000 -18.0758 0.315358 60.1039 -2.62034 15.1595 5.91613 63.3597 7.39273 13.7894 TIMING: 49339000 CPU: 98761, 0.00931114/step Wall: 98761, 0.00931114/step, 1.70963 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49339000 1884.2402 10465.3314 6913.1879 94.2989 -81393.4802 642.2125 0.0000 0.0000 24262.7867 -37131.4226 308.3347 -61394.2093 -36956.9538 309.1800 -591.3435 -573.5898 352550.9230 3.4404 3.6243 PRESSURE: 49339500 -512.642 -120.207 -109.297 -120.207 81.8548 -63.6429 -109.297 -63.6429 88.2691 GPRESSURE: 49339500 -446.491 73.2595 -62.4466 -21.8587 53.2427 -100.87 -173.358 41.8992 96.039 PRESSAVG: 49339500 46.3613 -57.0507 -26.2444 -57.0507 -9.5022 14.5331 -26.2444 14.5331 2.72307 GPRESSAVG: 49339500 46.6379 -56.6053 -25.6981 -57.5791 -10.2667 15.6318 -24.7677 14.775 3.11332 TIMING: 49339500 CPU: 98765.6, 0.00932824/step Wall: 98765.6, 0.00932824/step, 1.71147 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49339500 1942.9205 10575.8552 6873.0559 95.3409 -81421.2569 619.5380 0.0000 0.0000 24316.9347 -36997.6117 309.0228 -61314.5464 -36815.9315 309.5669 -114.1727 -99.0697 351809.7386 13.1940 13.1615 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 321.448 -32.1371 253.527 -32.1371 177.973 35.6048 253.527 35.6048 20.8005 GPRESSURE: 49340000 197.483 5.04746 329.693 -15.2904 145.972 29.5393 126.134 -26.5482 258.52 PRESSAVG: 49340000 19.2388 -22.8181 31.9642 -22.8181 16.2426 -26.6538 31.9642 -26.6538 -18.5352 GPRESSAVG: 49340000 19.2601 -22.7896 32.1057 -21.6228 16.674 -25.574 31.1642 -26.2039 -17.5254 TIMING: 49340000 CPU: 98770.3, 0.00934872/step Wall: 98770.3, 0.00934872/step, 1.71393 hours remaining, 3951.109375 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: 49340000 1877.0186 10498.5572 6915.1291 93.5673 -81549.2732 843.9113 0.0000 0.0000 24359.9012 -36961.1885 309.5688 -61321.0897 -36780.9195 311.0666 173.4072 200.6583 351159.2342 5.6487 6.1363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49340000 LDB: ============= START OF LOAD BALANCING ============== 98773.7 LDB: ============== END OF LOAD BALANCING =============== 98773.7 LDB: =============== DONE WITH MIGRATION ================ 98773.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98774.1 LDB: Largest compute 732 load 0.043955 is 13.4% of average load 0.329144 LDB: Average compute 0.011212 is 3.4% of average load 0.329144 LDB: TIME 98774.1 LOAD: AVG 0.329144 MAX 0.357609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98774.1 LOAD: AVG 0.329144 MAX 0.357609 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98774.1 LOAD: AVG 0.329144 MAX 0.346637 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98774.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98774.1 PRESSURE: 49340500 122.827 -130.747 183.746 -130.747 315.047 -121.675 183.746 -121.675 182.01 GPRESSURE: 49340500 40.4988 -235.573 151.755 -111.463 369.347 -143.612 201.436 -93.3131 285.328 PRESSAVG: 49340500 2.10719 -15.6217 40.4019 -15.6217 -23.373 22.1708 40.4019 22.1708 -23.9586 GPRESSAVG: 49340500 2.35898 -15.3037 39.6934 -16.0353 -23.5313 20.5422 40.9559 21.5848 -24.5294 TIMING: 49340500 CPU: 98774.9, 0.00924831/step Wall: 98774.9, 0.00924831/step, 1.69424 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49340500 1911.7282 10547.3146 6939.5996 90.3148 -81699.8466 703.1783 0.0000 0.0000 24491.9740 -37015.7371 311.2472 -61507.7111 -36839.8389 309.6404 206.6280 231.7247 350182.7176 -15.0748 -15.2339 PRESSURE: 49341000 74.0931 -249.707 65.4286 -249.707 135.592 -115.749 65.4286 -115.749 118.574 GPRESSURE: 49341000 12.7834 -244.132 73.0652 -125.076 171.497 -155.527 168.528 -40.3347 217.392 PRESSAVG: 49341000 -30.6564 8.63331 -22.5682 8.63331 38.8725 39.4126 -22.5682 39.4126 23.0428 GPRESSAVG: 49341000 -30.8618 8.47985 -24.3047 9.21205 39.5043 38.6385 -21.9588 36.6378 24.1717 TIMING: 49341000 CPU: 98779.5, 0.00923656/step Wall: 98779.5, 0.00923656/step, 1.6908 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49341000 1858.9578 10533.7750 6868.5746 100.0770 -81544.7602 653.0097 0.0000 0.0000 24487.0045 -37043.3616 311.1840 -61530.3661 -36873.3464 310.5737 109.4196 133.8906 349990.2204 10.4196 10.9381 PRESSURE: 49341500 18.2603 65.7819 -82.4967 65.7819 532.043 24.3573 -82.4967 24.3573 149.807 GPRESSURE: 49341500 98.6868 -1.41139 -186.895 110.672 505.444 -61.8762 -36.9879 105 56.1334 PRESSAVG: 49341500 5.11499 -5.45706 17.6964 -5.45706 -1.36698 19.544 17.6964 19.544 -0.0929328 GPRESSAVG: 49341500 5.08424 -4.85179 19.045 -3.65088 -1.35294 18.9552 16.4804 20.1455 -0.110998 TIMING: 49341500 CPU: 98784.2, 0.00929605/step Wall: 98784.2, 0.00929605/step, 1.7004 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49341500 1856.7025 10496.0942 6917.6570 97.4180 -81535.9204 654.2866 0.0000 0.0000 24563.0343 -36950.7277 312.1502 -61513.7620 -36770.5863 311.2910 233.3699 220.0881 350593.3268 1.2184 1.2068 LDB: ============= START OF LOAD BALANCING ============== 98788.5 LDB: ============== END OF LOAD BALANCING =============== 98788.5 LDB: =============== DONE WITH MIGRATION ================ 98788.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98788.9 LDB: Largest compute 732 load 0.044245 is 13.5% of average load 0.328125 LDB: Average compute 0.011177 is 3.4% of average load 0.328125 LDB: TIME 98788.9 LOAD: AVG 0.328125 MAX 0.358748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98788.9 LOAD: AVG 0.328125 MAX 0.358748 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98788.9 LOAD: AVG 0.328125 MAX 0.345787 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98788.9 LDB: =============== DONE WITH MIGRATION ================ 98788.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49342000 339.084 440.588 -231.508 440.588 583.081 176.965 -231.508 176.965 584.559 GPRESSURE: 49342000 350.813 363.709 -181.941 432.826 599.886 58.7807 -234.443 127.701 629.649 PRESSAVG: 49342000 -10.3613 11.6281 36.2524 11.6281 29.0453 79.2361 36.2524 79.2361 -6.30756 GPRESSAVG: 49342000 -9.11411 12.1655 37.0831 12.7335 28.4354 80.727 37.7468 76.0312 -6.16501 TIMING: 49342000 CPU: 98788.8, 0.00923458/step Wall: 98788.8, 0.00923458/step, 1.68788 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49342000 1883.3476 10311.6924 6889.0923 91.0440 -81669.4224 901.8434 0.0000 0.0000 24257.5001 -37334.9026 308.2675 -61592.4027 -37158.9612 310.0108 502.2414 526.7825 351278.5703 4.1255 4.3854 PRESSURE: 49342500 -883.896 27.874 232.61 27.874 -241.563 -85.9039 232.61 -85.9039 -457.992 GPRESSURE: 49342500 -733.829 46.3745 240.969 21.292 -283.66 -133.97 79.1226 -225.759 -541.755 PRESSAVG: 49342500 -23.0995 40.9159 12.1027 40.9159 -2.50337 9.91203 12.1027 9.91203 -3.1456 GPRESSAVG: 49342500 -23.7548 41.2398 11.1112 41.252 -4.25395 9.76077 10.0777 10.3958 -3.33558 TIMING: 49342500 CPU: 98793.4, 0.00924572/step Wall: 98793.4, 0.00924572/step, 1.68863 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49342500 1960.3761 10465.7319 6898.4288 101.5437 -81100.7199 353.5344 0.0000 0.0000 24458.6168 -36862.4881 310.8233 -61321.1050 -36688.0990 309.4391 -527.8169 -519.7479 351666.2366 -9.5828 -10.4481 PRESSURE: 49343000 82.0335 51.9434 98.878 51.9434 167.937 15.4092 98.878 15.4092 182.552 GPRESSURE: 49343000 228.737 60.1568 69.4839 -79.7167 125.109 -19.4912 119.77 55.3442 150.589 PRESSAVG: 49343000 -21.5438 7.65069 56.7651 7.65069 -18.7935 3.40597 56.7651 3.40597 8.32342 GPRESSAVG: 49343000 -21.7454 6.07413 56.3756 7.21444 -17.0746 2.66418 57.8948 5.65648 7.24446 TIMING: 49343000 CPU: 98798, 0.00924757/step Wall: 98798, 0.00924757/step, 1.68768 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49343000 1866.4867 10465.3632 6873.0335 83.8688 -81342.6799 719.0714 0.0000 0.0000 24434.8287 -36900.0277 310.5210 -61334.8563 -36711.1465 311.2796 144.1740 168.1449 351981.0383 -10.6713 -10.5252 LDB: ============= START OF LOAD BALANCING ============== 98803.3 LDB: ============== END OF LOAD BALANCING =============== 98803.3 LDB: =============== DONE WITH MIGRATION ================ 98803.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98803.7 LDB: Largest compute 3084 load 0.048415 is 14.7% of average load 0.329030 LDB: Average compute 0.011228 is 3.4% of average load 0.329030 LDB: TIME 98803.7 LOAD: AVG 0.32903 MAX 0.357104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98803.7 LOAD: AVG 0.32903 MAX 0.357104 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98803.7 LOAD: AVG 0.32903 MAX 0.346587 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98803.7 LDB: =============== DONE WITH MIGRATION ================ 98803.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49343500 120.44 465.2 -437.274 465.2 -161.03 -262.24 -437.274 -262.24 461.075 GPRESSURE: 49343500 95.0438 449.297 -333.88 363.994 -49.8133 -412.852 -376.536 -288.92 440.267 PRESSAVG: 49343500 23.9125 -8.74214 -18.1115 -8.74214 -28.9801 46.5781 -18.1115 46.5781 28.1912 GPRESSAVG: 49343500 25.3585 -9.17772 -15.9396 -8.33873 -28.7157 46.2586 -20.4534 47.3318 29.0859 TIMING: 49343500 CPU: 98802.7, 0.00930662/step Wall: 98802.7, 0.00930662/step, 1.69716 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49343500 1898.4855 10489.2458 6887.4053 83.2433 -81868.1073 891.8876 0.0000 0.0000 24423.0844 -37194.7555 310.3717 -61617.8399 -37013.7506 310.4101 140.1617 161.8325 349384.0970 7.7079 8.5762 PRESSURE: 49344000 258.323 52.5625 -152.193 52.5625 -212.052 139.734 -152.193 139.734 312.299 GPRESSURE: 49344000 272.917 29.5321 -123.338 82.5728 17.495 212.285 -59.3113 51.3667 80.2516 PRESSAVG: 49344000 -14.6664 53.5885 56.0392 53.5885 -20.061 37.8664 56.0392 37.8664 9.51911 GPRESSAVG: 49344000 -14.3102 53.8747 54.9185 54.4993 -19.552 37.1126 57.2378 38.8427 9.74147 TIMING: 49344000 CPU: 98807.3, 0.0092475/step Wall: 98807.3, 0.0092475/step, 1.6851 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49344000 1873.9759 10395.4182 6840.3742 91.9071 -81412.3233 618.7943 0.0000 0.0000 24489.3493 -37102.5043 311.2138 -61591.8535 -36917.7552 309.4629 119.5236 123.5545 350890.0765 -8.4028 -8.0403 PRESSURE: 49344500 -249.804 -132.861 -220.925 -132.861 -172.288 79.0535 -220.925 79.0535 -356.689 GPRESSURE: 49344500 -251.314 4.30035 -271.88 -136.739 -229.371 -91.2471 -163.044 121.361 -247.679 PRESSAVG: 49344500 9.00715 0.0660819 27.2609 0.0660819 0.706429 8.89473 27.2609 8.89473 34.8875 GPRESSAVG: 49344500 10.8785 1.78089 26.9424 1.46773 0.252485 8.0846 26.0011 8.20184 35.2985 TIMING: 49344500 CPU: 98812, 0.00927947/step Wall: 98812, 0.00927947/step, 1.68964 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49344500 1923.0941 10383.3777 6862.2590 97.2994 -81416.9220 691.9006 0.0000 0.0000 24496.8619 -36962.1293 311.3093 -61458.9912 -36788.8741 309.8001 -259.5936 -242.7884 349974.3643 14.8670 15.4765 LDB: ============= START OF LOAD BALANCING ============== 98818.1 LDB: ============== END OF LOAD BALANCING =============== 98818.1 LDB: =============== DONE WITH MIGRATION ================ 98818.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98818.5 LDB: Largest compute 3084 load 0.043684 is 13.3% of average load 0.327735 LDB: Average compute 0.011188 is 3.4% of average load 0.327735 LDB: TIME 98818.5 LOAD: AVG 0.327735 MAX 0.355127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98818.5 LOAD: AVG 0.327735 MAX 0.355127 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98818.5 LOAD: AVG 0.327735 MAX 0.34548 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98818.5 LDB: =============== DONE WITH MIGRATION ================ 98818.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49345000 WRITING COORDINATES TO RESTART FILE AT STEP 49345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49345000 -230.448 102.982 69.4584 102.982 -95.8601 346.84 69.4584 346.84 197.147 GPRESSURE: 49345000 -139.228 130.908 76.3064 190.544 -151.418 224.14 -23.96 362.733 200.153 PRESSAVG: 49345000 35.7986 -23.9019 -12.0118 -23.9019 -26.0725 47.2682 -12.0118 47.2682 -6.98722 GPRESSAVG: 49345000 35.3009 -24.1418 -11.37 -22.8528 -24.5167 47.1254 -14.6505 48.2144 -6.74892 TIMING: 49345000 CPU: 98816.6, 0.00926702/step Wall: 98816.6, 0.00926702/step, 1.68608 hours remaining, 3951.109375 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: 49345000 1890.9242 10433.8650 6920.6245 96.9051 -81520.6499 604.9544 0.0000 0.0000 24528.6364 -37044.7402 311.7131 -61573.3765 -36870.6168 310.2004 -43.0536 -30.1641 350869.4165 0.9130 1.3451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49345000 PRESSURE: 49345500 125.048 -347.412 -411.01 -347.412 21.3602 132.111 -411.01 132.111 -344.502 GPRESSURE: 49345500 246.521 -283.133 -317.192 -226.807 62.1703 236.411 -392.482 38.3384 -439.341 PRESSAVG: 49345500 9.08796 -47.8189 -44.6746 -47.8189 -53.4032 10.3334 -44.6746 10.3334 -6.48683 GPRESSAVG: 49345500 9.4732 -48.2746 -43.9782 -46.2948 -53.1797 11.7117 -45.2381 10.7742 -6.64317 TIMING: 49345500 CPU: 98821.2, 0.0092515/step Wall: 98821.2, 0.0092515/step, 1.68197 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49345500 1966.8541 10423.1612 6906.3150 113.1435 -81602.5842 778.5963 0.0000 0.0000 24315.5262 -37098.9877 309.0049 -61414.5140 -36924.6636 309.7328 -66.0312 -43.5498 351521.4051 -16.9340 -16.7832 PRESSURE: 49346000 -505.016 -113.821 32.0686 -113.821 70.0256 154.941 32.0686 154.941 386.554 GPRESSURE: 49346000 -473.034 -196.984 -20.1671 14.759 128.453 261.181 -29.2262 239.806 440.221 PRESSAVG: 49346000 -46.235 -42.006 -31.1615 -42.006 -2.48513 40.2929 -31.1615 40.2929 -9.78364 GPRESSAVG: 49346000 -47.3933 -43.4007 -30.849 -41.6239 -2.14919 41.0736 -32.4427 41.972 -11.4982 TIMING: 49346000 CPU: 98825.8, 0.00923814/step Wall: 98825.8, 0.00923814/step, 1.67826 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49346000 1929.5392 10471.8277 6933.0319 95.4571 -81684.5641 540.5374 0.0000 0.0000 24131.6629 -37582.5079 306.6683 -61714.1708 -37410.3862 309.5751 -16.1455 31.8799 349697.7934 -19.5013 -20.3469 PRESSURE: 49346500 -603.083 -279.78 -8.16163 -279.78 -208.834 -256.455 -8.16163 -256.455 730.139 GPRESSURE: 49346500 -447.381 -167.103 135.884 -305.009 -174.991 -176.172 175.502 -219.972 513.768 PRESSAVG: 49346500 15.8574 -54.0482 31.2506 -54.0482 4.25643 5.83761 31.2506 5.83762 1.86424 GPRESSAVG: 49346500 16.6646 -53.3053 30.635 -56.0246 4.85208 6.50001 34.9675 4.39734 1.25926 TIMING: 49346500 CPU: 98830.5, 0.00925047/step Wall: 98830.5, 0.00925047/step, 1.67922 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49346500 1888.9219 10477.0571 6944.0119 93.1448 -81495.5277 545.6182 0.0000 0.0000 24527.2840 -37019.4899 311.6959 -61546.7739 -36838.5904 308.6758 -27.2596 -36.2013 349813.7004 7.3260 7.5920 LDB: ============= START OF LOAD BALANCING ============== 98832.9 LDB: ============== END OF LOAD BALANCING =============== 98832.9 LDB: =============== DONE WITH MIGRATION ================ 98832.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98833.3 LDB: Largest compute 1766 load 0.044977 is 13.6% of average load 0.329524 LDB: Average compute 0.011271 is 3.4% of average load 0.329524 LDB: TIME 98833.3 LOAD: AVG 0.329524 MAX 0.357158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98833.3 LOAD: AVG 0.329524 MAX 0.357158 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98833.3 LOAD: AVG 0.329524 MAX 0.346972 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98833.3 LDB: =============== DONE WITH MIGRATION ================ 98833.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49347000 230.622 40.6201 -446.434 40.6201 351.353 -341.681 -446.434 -341.681 185.387 GPRESSURE: 49347000 228.615 -81.6903 -434.678 196.422 398.9 -316.804 -278.338 -203.238 201.962 PRESSAVG: 49347000 -35.8627 -52.1585 25.1679 -52.1585 6.86672 43.3 25.1679 43.3 0.446054 GPRESSAVG: 49347000 -36.9057 -52.5595 23.9486 -49.1138 8.07053 44.5939 23.6218 41.8401 1.92151 TIMING: 49347000 CPU: 98835.1, 0.00926031/step Wall: 98835.1, 0.00926031/step, 1.67972 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49347000 1893.5140 10578.5561 6906.2938 88.0402 -81522.8041 742.5461 0.0000 0.0000 24456.1118 -36857.7420 310.7915 -61313.8538 -36684.6267 309.9009 255.7871 276.4922 350253.3650 -9.5166 -8.9712 PRESSURE: 49347500 -133.612 -152.435 -342.661 -152.435 -38.8581 -62.9929 -342.661 -62.9929 -217.95 GPRESSURE: 49347500 -112.942 -38.3782 -311.447 20.5501 -147.888 -174.169 -517.524 -64.0008 -106.66 PRESSAVG: 49347500 -24.4742 -37.8498 -59.0332 -37.8498 72.2018 -29.573 -59.0332 -29.573 1.25258 GPRESSAVG: 49347500 -26.2358 -36.2309 -57.7659 -40.8809 71.5361 -30.0942 -57.8476 -30.4684 2.68141 TIMING: 49347500 CPU: 98839.7, 0.00928792/step Wall: 98839.7, 0.00928791/step, 1.68343 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49347500 1908.6951 10405.3339 6888.7172 95.8406 -81485.5510 601.9710 0.0000 0.0000 24429.9145 -37155.0787 310.4585 -61584.9932 -36966.1309 309.9167 -130.1400 -122.4967 350277.4113 16.3267 15.9939 PRESSURE: 49348000 87.0576 2.49279 -32.5565 2.49279 -88.4396 -657.564 -32.5565 -657.564 315.343 GPRESSURE: 49348000 127.194 107.432 -67.9652 -204.32 -123.206 -654.741 6.75784 -274.137 348.663 PRESSAVG: 49348000 -14.2352 -32.8123 -29.2803 -32.8123 16.1565 3.26196 -29.2803 3.26196 28.5277 GPRESSAVG: 49348000 -12.4757 -33.7314 -28.8309 -32.722 16.3966 1.36861 -32.4787 5.51704 27.2223 TIMING: 49348000 CPU: 98844.4, 0.00925513/step Wall: 98844.4, 0.00925514/step, 1.67621 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49348000 1920.7508 10479.0044 6926.0663 94.7505 -81025.6107 439.8523 0.0000 0.0000 24284.4227 -36880.7637 308.6096 -61165.1864 -36695.4602 309.8155 104.6535 117.5501 351513.1581 10.1497 10.3811 LDB: ============= START OF LOAD BALANCING ============== 98847.8 LDB: ============== END OF LOAD BALANCING =============== 98847.8 LDB: =============== DONE WITH MIGRATION ================ 98847.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98848.1 LDB: Largest compute 3083 load 0.042741 is 13.1% of average load 0.326421 LDB: Average compute 0.011168 is 3.4% of average load 0.326421 LDB: TIME 98848.1 LOAD: AVG 0.326421 MAX 0.354872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98848.1 LOAD: AVG 0.326421 MAX 0.354872 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98848.1 LOAD: AVG 0.326421 MAX 0.34382 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98848.1 LDB: =============== DONE WITH MIGRATION ================ 98848.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49348500 -15.4467 -568.742 -39.5875 -568.742 195.191 135.571 -39.5875 135.571 -39.9048 GPRESSURE: 49348500 -48.9196 -390.743 33.3984 -412.245 277.908 157.463 77.8049 221.155 -17.4291 PRESSAVG: 49348500 -7.07223 -13.405 55.4721 -13.405 23.4029 -39.0465 55.4721 -39.0465 5.72117 GPRESSAVG: 49348500 -9.13585 -14.0375 56.7824 -9.5108 22.2444 -38.293 55.6228 -40.1184 5.11996 TIMING: 49348500 CPU: 98849, 0.00930663/step Wall: 98849, 0.00930663/step, 1.68424 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49348500 1923.5788 10363.9940 6888.3625 85.8785 -81563.9745 857.4190 0.0000 0.0000 24387.6310 -37057.1106 309.9212 -61444.7416 -36885.6289 309.9268 46.6130 70.5199 353011.2165 7.3506 6.0762 PRESSURE: 49349000 -177.42 -497.427 -97.3539 -497.427 256.98 -245.7 -97.3539 -245.7 665.021 GPRESSURE: 49349000 -98.4442 -530.001 -237.592 -409.374 385.157 -234.856 -189.228 -173.52 530.523 PRESSAVG: 49349000 29.3516 5.48568 10.4909 5.48568 17.7992 10.9338 10.4909 10.9338 1.76279 GPRESSAVG: 49349000 27.9179 6.17429 10.5364 5.53142 19.0306 11.8885 10.2997 9.8472 1.3435 TIMING: 49349000 CPU: 98853.7, 0.00927983/step Wall: 98853.7, 0.00927983/step, 1.6781 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49349000 1911.1886 10481.8770 6943.3063 92.0816 -81319.1868 578.0961 0.0000 0.0000 24476.7732 -36835.8640 311.0540 -61312.6372 -36658.2621 309.8789 248.1938 272.4120 350148.7886 16.3045 16.0973 PRESSURE: 49349500 -118.052 -112.25 570.18 -112.25 -408.668 -306.713 570.18 -306.713 178.365 GPRESSURE: 49349500 -107.1 51.5143 472.22 -272.065 -164.007 -259.653 467.478 -274.655 7.74982 PRESSAVG: 49349500 60.1985 9.57198 35.1789 9.57198 21.5195 -66.1233 35.1789 -66.1233 5.01743 GPRESSAVG: 49349500 61.4087 9.76786 37.5747 8.98047 21.3214 -65.9017 35.42 -65.7782 5.14749 TIMING: 49349500 CPU: 98858.4, 0.00940972/step Wall: 98858.4, 0.00940973/step, 1.70029 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49349500 1853.3378 10444.9455 6951.5867 106.0094 -81222.5569 381.0491 0.0000 0.0000 24465.7935 -37019.8348 310.9145 -61485.6283 -36842.6290 310.2777 -116.1187 -87.7857 351398.0179 28.9118 29.2925 LDB: ============= START OF LOAD BALANCING ============== 98862.7 LDB: ============== END OF LOAD BALANCING =============== 98862.7 LDB: =============== DONE WITH MIGRATION ================ 98862.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98863.1 LDB: Largest compute 3084 load 0.044351 is 13.5% of average load 0.329030 LDB: Average compute 0.011231 is 3.4% of average load 0.329030 LDB: TIME 98863.1 LOAD: AVG 0.32903 MAX 0.362724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98863.1 LOAD: AVG 0.32903 MAX 0.362724 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98863.1 LOAD: AVG 0.32903 MAX 0.346893 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98863.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98863.1 PRESSURE: 49350000 420.761 160.834 -200.055 160.834 -912.905 -383.557 -200.055 -383.557 1.21738 GPRESSURE: 49350000 348.948 153.809 -101.166 100.938 -758.273 -318.399 -156.961 -219.247 -24.7909 PRESSAVG: 49350000 4.11933 -36.8551 6.44052 -36.8551 -30.061 -12.2094 6.44052 -12.2094 -1.13643 GPRESSAVG: 49350000 4.38984 -36.2558 5.24422 -35.5766 -30.3801 -13.671 5.87997 -11.4946 -0.987438 TIMING: 49350000 CPU: 98863, 0.00935607/step Wall: 98863, 0.00935607/step, 1.68929 hours remaining, 3951.109375 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: 49350000 1897.5111 10618.2637 6919.9236 85.2125 -81208.6673 371.2449 0.0000 0.0000 24368.7044 -36947.8071 309.6807 -61316.5116 -36770.6301 309.8671 -163.6421 -144.7055 350450.5094 -9.0260 -8.9925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49350000 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: 49350500 278.943 64.7008 -218.16 64.7008 -676.359 -19.4622 -218.16 -19.4622 -58.3979 GPRESSURE: 49350500 255.757 2.09717 -359.715 95.6017 -619.873 127.123 -319.594 -132.48 -116.614 PRESSAVG: 49350500 44.3731 8.20146 7.01368 8.20146 18.7635 8.39198 7.01368 8.39198 -9.90438 GPRESSAVG: 49350500 42.8561 8.45159 8.93783 9.65022 19.399 10.3596 7.10443 8.62513 -11.6561 TIMING: 49350500 CPU: 98867.7, 0.00938231/step Wall: 98867.7, 0.00938231/step, 1.69273 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49350500 1888.0332 10446.5995 6920.5432 101.2422 -81307.8164 477.8486 0.0000 0.0000 24522.9113 -36950.6384 311.6403 -61473.5497 -36775.8697 310.5639 -151.9382 -160.2433 351153.3631 17.7440 16.8663 PRESSURE: 49351000 323.94 15.1222 21.6935 15.1222 220.515 -35.4349 21.6935 -35.4349 -59.6159 GPRESSURE: 49351000 318.028 -115.237 129.022 -11.0452 132.059 -64.4426 -28.9354 12.5832 77.932 PRESSAVG: 49351000 45.696 -26.6845 -11.2711 -26.6845 -49.7126 13.4812 -11.2711 13.4812 -17.351 GPRESSAVG: 49351000 45.0186 -25.2552 -12.7479 -27.1107 -49.6754 14.0899 -12.2488 14.6915 -16.9294 TIMING: 49351000 CPU: 98872.4, 0.00926401/step Wall: 98872.4, 0.00926401/step, 1.6701 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49351000 1819.9238 10380.1922 6950.2880 95.6023 -81226.7924 733.7885 0.0000 0.0000 24389.4049 -36857.5926 309.9437 -61246.9975 -36667.9292 311.0576 161.6128 176.0064 350554.9650 -7.1225 -7.1954 LDB: ============= START OF LOAD BALANCING ============== 98877.6 LDB: ============== END OF LOAD BALANCING =============== 98877.6 LDB: =============== DONE WITH MIGRATION ================ 98877.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98878 LDB: Largest compute 216 load 0.043576 is 13.2% of average load 0.328930 LDB: Average compute 0.011196 is 3.4% of average load 0.328930 LDB: TIME 98878 LOAD: AVG 0.32893 MAX 0.352405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98878 LOAD: AVG 0.32893 MAX 0.352405 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98878 LOAD: AVG 0.32893 MAX 0.346596 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98878 LDB: =============== DONE WITH MIGRATION ================ 98878 Info: useSync: 1 useProxySync: 0 PRESSURE: 49351500 982.272 297.851 -245.758 297.851 -3.34056 -6.33843 -245.758 -6.33843 -27.3739 GPRESSURE: 49351500 860.69 207.146 -109.14 268.723 47.2541 79.0104 -1.25095 -115.515 107.847 PRESSAVG: 49351500 27.1852 4.15249 -8.50492 4.15249 -57.0548 10.7711 -8.50492 10.7711 -19.7285 GPRESSAVG: 49351500 26.2122 4.8443 -6.56294 2.05584 -56.4673 12.2665 -7.55435 11.6919 -21.5707 TIMING: 49351500 CPU: 98877, 0.00926715/step Wall: 98877, 0.00926715/step, 1.66937 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49351500 1930.5746 10466.1670 6912.8158 93.8388 -81410.1660 823.5913 0.0000 0.0000 24532.5642 -36650.6142 311.7630 -61183.1785 -36478.6762 311.3058 317.1857 338.5971 351156.7353 -16.5327 -17.2753 PRESSURE: 49352000 -314.972 11.374 246.302 11.374 -351.423 404.155 246.302 404.155 561.852 GPRESSURE: 49352000 -379.588 130.281 175.725 72.3183 -164.555 235.062 416.338 374.056 587.556 PRESSAVG: 49352000 -8.55327 56.1031 -30.4757 56.1031 -29.7802 12.5585 -30.4757 12.5585 10.6585 GPRESSAVG: 49352000 -8.21012 55.7731 -32.5359 56.0746 -27.0229 12.389 -30.249 11.9702 11.8042 TIMING: 49352000 CPU: 98881.6, 0.00922917/step Wall: 98881.6, 0.00922917/step, 1.66125 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49352000 1894.8197 10431.1807 6944.7535 94.8206 -81119.3888 576.7264 0.0000 0.0000 24558.5353 -36618.5526 312.0931 -61177.0879 -36435.8205 311.8352 -34.8477 14.4710 351157.1084 -9.2250 -7.8096 PRESSURE: 49352500 -179.495 -39.0282 48.369 -39.0282 95.6422 93.315 48.369 93.315 111.389 GPRESSURE: 49352500 -42.9426 -10.5846 169.887 -206.894 80.0755 102.681 -53.7788 186.935 83.5019 PRESSAVG: 49352500 16.0004 67.2469 -2.66352 67.2469 -10.8793 -44.9771 -2.66352 -44.9771 17.6025 GPRESSAVG: 49352500 17.4275 65.1242 -4.16164 66.0193 -11.3802 -45.2592 -2.4374 -44.5648 16.2305 TIMING: 49352500 CPU: 98886.2, 0.00924575/step Wall: 98886.2, 0.00924575/step, 1.66295 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49352500 1900.4952 10569.4436 6930.5765 84.7524 -80949.5748 464.7549 0.0000 0.0000 24289.8114 -36709.7408 308.6781 -60999.5522 -36526.4263 311.8216 9.1788 40.2116 350401.6938 7.5745 7.4259 LDB: ============= START OF LOAD BALANCING ============== 98892.4 LDB: ============== END OF LOAD BALANCING =============== 98892.4 LDB: =============== DONE WITH MIGRATION ================ 98892.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98892.8 LDB: Largest compute 1040 load 0.045659 is 13.8% of average load 0.330545 LDB: Average compute 0.011257 is 3.4% of average load 0.330545 LDB: TIME 98892.8 LOAD: AVG 0.330545 MAX 0.355688 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98892.8 LOAD: AVG 0.330545 MAX 0.355688 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98892.8 LOAD: AVG 0.330545 MAX 0.34828 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98892.8 LDB: =============== DONE WITH MIGRATION ================ 98892.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49353000 380.509 110.525 -132.995 110.525 -266.41 -70.561 -132.995 -70.561 285.963 GPRESSURE: 49353000 354.072 -80.9581 -102.594 41.976 -137.644 165.497 -20.1473 -92.6647 310.57 PRESSAVG: 49353000 4.82373 14.9801 -3.68261 14.9801 57.2418 -1.9031 -3.68261 -1.9031 -10.9638 GPRESSAVG: 49353000 3.76792 16.725 -1.53888 14.5811 57.9243 -2.31684 -4.87086 -1.25627 -10.34 TIMING: 49353000 CPU: 98890.9, 0.00930736/step Wall: 98890.9, 0.00930736/step, 1.67274 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49353000 1947.6884 10303.3616 6872.5234 93.4233 -81490.1759 506.8893 0.0000 0.0000 24357.9774 -37408.3123 309.5443 -61766.2897 -37225.0766 309.9255 133.3540 175.6657 348684.7951 17.0339 17.1174 PRESSURE: 49353500 -293.379 96.1603 53.1537 96.1603 83.2064 -130.489 53.1537 -130.489 -190.144 GPRESSURE: 49353500 -288.145 126.444 -37.8143 119.085 104.087 -246.331 68.7984 -159.755 -175.461 PRESSAVG: 49353500 -3.03299 1.59646 15.7063 1.59646 23.1034 9.23663 15.7063 9.23663 -14.1922 GPRESSAVG: 49353500 -3.21777 1.1417 14.4062 2.04142 23.2121 7.87382 17.2493 9.2099 -13.5077 TIMING: 49353500 CPU: 98895.5, 0.00925625/step Wall: 98895.5, 0.00925625/step, 1.66227 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49353500 1916.3530 10393.6341 6860.2830 78.7861 -81627.8859 549.6581 0.0000 0.0000 24486.5891 -37342.5824 311.1788 -61829.1716 -37152.5966 309.6583 -133.4389 -119.8396 349655.7945 1.9594 2.1622 PRESSURE: 49354000 -548.683 -48.9254 167.112 -48.9254 209.91 25.8168 167.112 25.8168 -149.177 GPRESSURE: 49354000 -574.029 -123.592 141.379 -82.7228 251.562 43.252 316.514 -4.4931 -126.869 PRESSAVG: 49354000 -39.7306 46.8067 9.63089 46.8067 32.4381 -4.73687 9.63089 -4.73687 -18.6736 GPRESSAVG: 49354000 -38.5413 45.5622 8.55796 47.2607 32.7056 -5.19465 9.27711 -5.67461 -17.3858 TIMING: 49354000 CPU: 98900.2, 0.00929525/step Wall: 98900.2, 0.00929525/step, 1.66798 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49354000 1873.8799 10488.2796 6870.3305 94.2792 -81454.3388 541.7188 0.0000 0.0000 24542.3293 -37043.5215 311.8871 -61585.8508 -36865.5019 308.9548 -162.6498 -149.7784 350556.5416 -8.6554 -7.7405 PRESSURE: 49354500 430.2 -173.736 168.961 -173.736 -240.026 266.498 168.961 266.498 142.168 GPRESSURE: 49354500 422.561 -1.71304 102.942 -108.003 -209.152 238.926 242.326 340.604 129.292 PRESSAVG: 49354500 -37.5611 9.90051 59.4989 9.90051 -4.24108 77.9832 59.4989 77.9832 3.86899 GPRESSAVG: 49354500 -37.3299 11.4182 59.211 10.4502 -3.48517 77.8253 60.7495 81.0996 4.08951 TIMING: 49354500 CPU: 98904.8, 0.00933114/step Wall: 98904.8, 0.00933114/step, 1.67313 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49354500 1882.7040 10456.3943 6862.5939 95.5014 -81058.4600 492.1466 0.0000 0.0000 24344.7980 -36924.3218 309.3769 -61269.1198 -36747.0672 310.4727 110.7807 114.2337 350512.9009 -12.6444 -12.2419 LDB: ============= START OF LOAD BALANCING ============== 98907.3 LDB: ============== END OF LOAD BALANCING =============== 98907.3 LDB: =============== DONE WITH MIGRATION ================ 98907.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98907.7 LDB: Largest compute 1040 load 0.042846 is 13.1% of average load 0.327848 LDB: Average compute 0.011226 is 3.4% of average load 0.327848 LDB: TIME 98907.7 LOAD: AVG 0.327848 MAX 0.347744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98907.7 LOAD: AVG 0.327848 MAX 0.347744 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98907.7 LOAD: AVG 0.327848 MAX 0.345416 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98907.7 LDB: =============== DONE WITH MIGRATION ================ 98907.7 Info: useSync: 1 useProxySync: 0 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 -60.5055 8.7655 -255.431 8.7655 -55.5415 -101.189 -255.431 -101.189 -478.563 GPRESSURE: 49355000 -114.835 -34.9952 -250.76 -177.242 -13.0421 -352.581 -191.306 -30.7446 -458.402 PRESSAVG: 49355000 -9.89017 12.7039 40.1606 12.7039 -11.3179 37.9496 40.1606 37.9496 -9.21268 GPRESSAVG: 49355000 -9.84395 12.431 39.4292 13.9494 -9.7952 38.6812 40.0797 36.8968 -7.86322 TIMING: 49355000 CPU: 98909.5, 0.00931067/step Wall: 98909.5, 0.00931067/step, 1.66816 hours remaining, 3951.109375 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: 49355000 1867.7534 10474.1202 6887.9422 107.3812 -81232.1592 509.2775 0.0000 0.0000 24494.7183 -36890.9665 311.2821 -61385.6847 -36706.6474 310.8267 -198.2032 -195.4261 351052.6917 -10.1403 -9.1675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49355000 PRESSURE: 49355500 759.533 126.505 231.619 126.505 131.587 -28.7008 231.619 -28.7008 457.183 GPRESSURE: 49355500 858.864 132.839 159.788 -51.0903 82.1731 -59.4075 102.457 -68.4672 412.981 PRESSAVG: 49355500 0.141826 9.54649 20.3933 9.54649 22.7132 20.6202 20.3933 20.6202 24.3084 GPRESSAVG: 49355500 0.213077 8.53312 21.825 7.66355 22.293 22.4113 20.8812 18.3436 23.553 TIMING: 49355500 CPU: 98914.1, 0.00928667/step Wall: 98914.1, 0.00928666/step, 1.66257 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49355500 1987.2945 10466.4225 6896.4919 97.4588 -81641.3793 814.7787 0.0000 0.0000 24228.2909 -37150.6420 307.8963 -61378.9329 -36987.7640 310.2980 449.4340 451.3393 350739.9578 15.7211 15.3530 PRESSURE: 49356000 154.663 -30.6801 5.11675 -30.6801 217.392 60.9597 5.11675 60.9597 84.721 GPRESSURE: 49356000 168.254 142.301 124.032 100.043 247.363 123.303 7.09735 105.991 17.1024 PRESSAVG: 49356000 -78.4263 9.82546 49.6158 9.82546 45.7857 -24.5524 49.6158 -24.5524 0.750866 GPRESSAVG: 49356000 -77.8434 9.49263 50.1672 9.82969 44.9856 -25.1577 48.9707 -27.3 0.751723 TIMING: 49356000 CPU: 98918.8, 0.00932086/step Wall: 98918.8, 0.00932087/step, 1.6674 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49356000 1887.0024 10541.7947 6853.6299 86.8923 -81656.8837 792.5188 0.0000 0.0000 24494.2571 -37000.7884 311.2762 -61495.0455 -36825.8844 309.9924 152.2585 144.2398 350968.6998 -10.6299 -10.7020 LDB: ============= START OF LOAD BALANCING ============== 98922.2 LDB: ============== END OF LOAD BALANCING =============== 98922.2 LDB: =============== DONE WITH MIGRATION ================ 98922.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98922.6 LDB: Largest compute 3083 load 0.044946 is 13.7% of average load 0.327796 LDB: Average compute 0.011205 is 3.4% of average load 0.327796 LDB: TIME 98922.6 LOAD: AVG 0.327796 MAX 0.356544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98922.6 LOAD: AVG 0.327796 MAX 0.356544 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98922.6 LOAD: AVG 0.327796 MAX 0.345356 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98922.6 LDB: =============== DONE WITH MIGRATION ================ 98922.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49356500 97.0933 230.402 -173.268 230.402 256.764 97.3436 -173.268 97.3436 891.119 GPRESSURE: 49356500 203.901 107.103 -112.369 156.499 261.221 67.5373 -136.922 121.911 772.561 PRESSAVG: 49356500 -68.1959 -3.72569 59.7135 -3.72569 98.5515 43.8404 59.7135 43.8404 1.04634 GPRESSAVG: 49356500 -68.4528 -2.22552 59.2612 -4.1312 97.3575 43.1183 60.3168 43.883 1.88975 TIMING: 49356500 CPU: 98923.5, 0.00934066/step Wall: 98923.5, 0.00934066/step, 1.66964 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49356500 1898.1614 10472.5839 6921.2108 94.6477 -81761.7106 967.5813 0.0000 0.0000 24619.1991 -36788.3264 312.8640 -61407.5255 -36613.0248 310.1395 414.9918 412.5608 348276.0898 10.4673 10.2648 PRESSURE: 49357000 -498.913 448.509 131.909 448.509 321.58 337.321 131.909 337.321 72.4166 GPRESSURE: 49357000 -444.202 322.521 17.5687 179.349 286.048 384.804 55.1871 185.567 98.9386 PRESSAVG: 49357000 -89.8607 -2.5567 22.5345 -2.5567 97.7386 26.0144 22.5345 26.0144 9.63505 GPRESSAVG: 49357000 -90.9326 -1.83103 21.1502 -3.49366 95.5925 25.3159 21.4872 25.0813 10.6386 TIMING: 49357000 CPU: 98928.1, 0.00930606/step Wall: 98928.1, 0.00930606/step, 1.66217 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49357000 1947.9199 10353.2406 6941.2628 83.0050 -81134.0775 609.9133 0.0000 0.0000 24437.6614 -36761.0746 310.5570 -61198.7360 -36584.1244 310.9075 -34.9723 -19.7386 351564.2883 5.8376 5.0995 PRESSURE: 49357500 -118.787 -111.596 281.143 -111.596 -286.538 129.314 281.143 129.314 146.96 GPRESSURE: 49357500 -54.473 -126.385 244.588 -268.264 -267.551 55.3262 186.302 91.1316 101.412 PRESSAVG: 49357500 -56.2918 5.20407 -30.249 5.20407 23.0783 -0.953258 -30.249 -0.953258 30.8415 GPRESSAVG: 49357500 -54.0804 7.06383 -28.3282 6.65567 24.0465 -2.22555 -31.4518 -3.17113 29.5479 TIMING: 49357500 CPU: 98932.8, 0.00937404/step Wall: 98932.8, 0.00937404/step, 1.67301 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49357500 1922.7881 10388.8749 6907.8866 97.6721 -81438.3284 519.3558 0.0000 0.0000 24468.9164 -37132.8344 310.9542 -61601.7508 -36955.9556 310.6525 -86.1215 -73.5373 350098.6749 -0.7906 -0.1620 LDB: ============= START OF LOAD BALANCING ============== 98937.1 LDB: ============== END OF LOAD BALANCING =============== 98937.1 LDB: =============== DONE WITH MIGRATION ================ 98937.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98937.5 LDB: Largest compute 3084 load 0.042681 is 12.9% of average load 0.330161 LDB: Average compute 0.011252 is 3.4% of average load 0.330161 LDB: TIME 98937.5 LOAD: AVG 0.330161 MAX 0.358607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98937.5 LOAD: AVG 0.330161 MAX 0.358607 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98937.5 LOAD: AVG 0.330161 MAX 0.348112 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98937.5 LDB: =============== DONE WITH MIGRATION ================ 98937.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49358000 -298.45 48.464 57.728 48.464 424.729 242.102 57.728 242.102 108.121 GPRESSURE: 49358000 -130.393 -3.08885 211.606 64.2172 262.045 177.159 61.3302 161.064 196.968 PRESSAVG: 49358000 -56.9303 22.1664 -12.6915 22.1664 115.207 -7.11466 -12.6915 -7.11466 -3.63226 GPRESSAVG: 49358000 -58.0564 22.6364 -14.8638 21.5983 114.559 -5.9479 -13.5489 -5.17749 -4.06219 TIMING: 49358000 CPU: 98937.5, 0.00931155/step Wall: 98937.5, 0.00931155/step, 1.66056 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49358000 1893.2163 10453.7479 6886.1459 86.1868 -81466.5026 695.4594 0.0000 0.0000 24406.9642 -37044.7821 310.1669 -61451.7463 -36862.7246 310.2273 78.1335 109.5402 350072.9953 18.2150 17.4801 PRESSURE: 49358500 -465.759 82.8486 351.442 82.8486 237.704 168.823 351.442 168.823 -183.497 GPRESSURE: 49358500 -388.108 51.4983 338.645 96.8834 268.937 45.7482 358.09 94.3285 -222.5 PRESSAVG: 49358500 -26.3353 -5.7661 25.1357 -5.7661 16.9324 86.31 25.1357 86.31 24.2833 GPRESSAVG: 49358500 -25.4462 -6.67852 25.9502 -5.01389 16.3758 85.1809 24.8387 86.2781 26.5685 TIMING: 49358500 CPU: 98942.1, 0.00929895/step Wall: 98942.1, 0.00929895/step, 1.65702 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49358500 1913.0366 10599.3473 6929.9450 82.3514 -81410.0112 512.9783 0.0000 0.0000 24228.9391 -37143.4136 307.9045 -61372.3527 -36973.0054 309.5668 -137.1840 -113.8901 349877.3675 4.9602 5.8327 PRESSURE: 49359000 707.03 -60.5983 -188.425 -60.5983 124.604 4.81222 -188.425 4.81222 116.879 GPRESSURE: 49359000 540.905 124.012 -135.592 41.3337 295.021 61.3487 -173.021 -40.2527 207.226 PRESSAVG: 49359000 31.8037 14.0688 33.1761 14.0688 -35.2681 68.2146 33.1761 68.2146 -0.110049 GPRESSAVG: 49359000 31.1918 13.7212 31.3308 15.3841 -35.5652 67.8395 34.4839 71.23 -1.88674 TIMING: 49359000 CPU: 98946.8, 0.00928904/step Wall: 98946.8, 0.00928904/step, 1.65397 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49359000 1894.0308 10424.6145 6872.8132 90.1118 -81516.9688 637.7272 0.0000 0.0000 24222.6711 -37375.0002 307.8249 -61597.6713 -37192.0169 308.1971 316.1711 347.7173 349805.1483 -1.1915 -2.0867 LDB: ============= START OF LOAD BALANCING ============== 98952 LDB: ============== END OF LOAD BALANCING =============== 98952 LDB: =============== DONE WITH MIGRATION ================ 98952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98952.4 LDB: Largest compute 3083 load 0.046978 is 14.3% of average load 0.327976 LDB: Average compute 0.011173 is 3.4% of average load 0.327976 LDB: TIME 98952.4 LOAD: AVG 0.327976 MAX 0.351019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98952.4 LOAD: AVG 0.327976 MAX 0.351019 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98952.4 LOAD: AVG 0.327976 MAX 0.345193 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98952.4 LDB: =============== DONE WITH MIGRATION ================ 98952.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49359500 -606.811 -265.413 29.4091 -265.413 -237.27 33.0613 29.4091 33.0613 -136.433 GPRESSURE: 49359500 -615.854 -146.775 48.3301 -140.97 -245.109 -33.6321 102.038 -19.7332 -67.4123 PRESSAVG: 49359500 -18.2638 20.6896 13.7973 20.6896 12.4101 66.1717 13.7973 66.1717 -8.96975 GPRESSAVG: 49359500 -16.1793 23.8724 14.673 18.1139 10.8521 66.0796 12.1002 64.203 -8.81334 TIMING: 49359500 CPU: 98951.4, 0.00933096/step Wall: 98951.4, 0.00933096/step, 1.66013 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49359500 1902.0418 10333.4927 6849.0281 90.3692 -81342.0618 562.1798 0.0000 0.0000 24327.3901 -37277.5600 309.1556 -61604.9501 -37102.0458 309.0960 -326.8383 -309.4583 351199.7235 -4.9411 -4.7135 PRESSURE: 49360000 -126.279 130.177 -294.126 130.177 -315.782 110.518 -294.126 110.518 -798.822 GPRESSURE: 49360000 -200.087 22.5424 -224.147 134.509 -190.677 22.197 -174.293 -9.79292 -750.127 PRESSAVG: 49360000 -14.4877 14.8894 -14.6737 14.8894 4.18954 21.3288 -14.6737 21.3288 7.79258 GPRESSAVG: 49360000 -15.9035 12.6758 -12.9821 14.6572 6.12223 20.0811 -15.1893 21.7134 5.99359 TIMING: 49360000 CPU: 98956.1, 0.00927562/step Wall: 98956.1, 0.00927562/step, 1.649 hours remaining, 3951.109375 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: 49360000 1850.8038 10408.9293 6858.2685 89.9557 -81212.8815 487.5604 0.0000 0.0000 24315.5414 -37201.8225 309.0051 -61517.3639 -37028.1382 308.7152 -413.6277 -380.2970 352021.8327 -0.8352 -1.2626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49360000 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: 49360500 -211.565 376.976 41.0824 376.976 101.596 -276.947 41.0824 -276.947 146.013 GPRESSURE: 49360500 -103.843 373.168 95.9389 271.628 39.1881 -234.633 -9.7668 -392.313 247.234 PRESSAVG: 49360500 -38.382 19.923 43.5023 19.923 13.2058 -47.4213 43.5023 -47.4213 7.18367 GPRESSAVG: 49360500 -37.8873 20.1956 43.8046 19.7951 14.6487 -46.4293 41.8873 -46.5496 7.78887 TIMING: 49360500 CPU: 98960.7, 0.00930887/step Wall: 98960.7, 0.00930887/step, 1.65362 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49360500 1867.8292 10355.5721 6905.8266 87.5182 -81521.0570 615.7298 0.0000 0.0000 24469.7832 -37218.7980 310.9652 -61688.5812 -37037.9452 309.3211 12.0148 60.8597 350713.9539 -5.9975 -5.1499 LDB: ============= START OF LOAD BALANCING ============== 98966.9 LDB: ============== END OF LOAD BALANCING =============== 98966.9 LDB: =============== DONE WITH MIGRATION ================ 98966.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98967.3 LDB: Largest compute 3083 load 0.042234 is 12.8% of average load 0.329538 LDB: Average compute 0.011262 is 3.4% of average load 0.329538 LDB: TIME 98967.3 LOAD: AVG 0.329538 MAX 0.353348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98967.3 LOAD: AVG 0.329538 MAX 0.353348 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98967.3 LOAD: AVG 0.329538 MAX 0.347447 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98967.3 LDB: =============== DONE WITH MIGRATION ================ 98967.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49361000 114.115 125.527 -281.083 125.527 -361.379 217.71 -281.083 217.71 -110.92 GPRESSURE: 49361000 237.272 -150.968 -465.393 67.0576 -410.804 122.874 11.1136 122.427 -127.001 PRESSAVG: 49361000 19.2388 46.6253 22.4556 46.6253 45.2593 0.341747 22.4556 0.341747 41.7309 GPRESSAVG: 49361000 21.2193 46.6166 20.8374 48.4325 45.4768 1.33763 22.6913 1.16685 41.3763 TIMING: 49361000 CPU: 98965.4, 0.00933091/step Wall: 98965.4, 0.00933092/step, 1.65624 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49361000 1941.3756 10407.3456 6863.3422 80.5694 -81746.7290 698.1996 0.0000 0.0000 24371.3767 -37384.5201 309.7146 -61755.8967 -37212.0320 309.1081 -119.3946 -100.1777 349281.2249 35.4097 36.0241 PRESSURE: 49361500 164.199 -38.2965 -145.947 -38.2965 143.295 12.3247 -145.947 12.3247 -87.582 GPRESSURE: 49361500 104.453 86.6156 -20.5272 85.1925 165.214 -50.1558 -350.144 148.665 24.8521 PRESSAVG: 49361500 -70.0551 3.48135 -23.5948 3.48135 35.0927 24.8683 -23.5948 24.8683 -1.29339 GPRESSAVG: 49361500 -69.3537 4.5327 -23.0685 3.27778 35.21 24.4728 -23.051 26.6426 -0.999394 TIMING: 49361500 CPU: 98970, 0.00925528/step Wall: 98970, 0.00925528/step, 1.64153 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49361500 1888.9263 10428.1949 6851.0923 93.2225 -81555.9314 726.6092 0.0000 0.0000 24520.1088 -37047.7774 311.6047 -61567.8861 -36866.1911 309.3485 73.3042 98.1729 350497.0582 -12.0853 -11.7144 PRESSURE: 49362000 -326.001 -273.527 -57.6464 -273.527 199.595 -94.0076 -57.6464 -94.0076 323.387 GPRESSURE: 49362000 -207.659 -234.08 -80.179 -135.529 151.709 -82.2246 -164.987 -30.0187 287.966 PRESSAVG: 49362000 -18.2245 -19.6769 22.4709 -19.6769 26.4292 12.3005 22.4709 12.3005 -14.0096 GPRESSAVG: 49362000 -18.1428 -19.2649 22.4111 -19.6267 26.7911 12.3717 22.6274 11.7382 -13.6036 TIMING: 49362000 CPU: 98974.6, 0.0092305/step Wall: 98974.6, 0.00923049/step, 1.63585 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49362000 1931.7054 10434.7581 6940.9891 97.7685 -81396.3775 641.2748 0.0000 0.0000 24500.3747 -36849.5068 311.3539 -61349.8815 -36668.0076 310.6395 65.6606 77.3388 350590.9305 -1.9350 -1.6518 PRESSURE: 49362500 -32.2778 -283.86 -134.147 -283.86 -233.144 -43.5386 -134.147 -43.5386 -357.4 GPRESSURE: 49362500 12.6827 -262.019 -116.273 -127.474 -250.719 -48.1415 -255.232 73.2038 -288.191 PRESSAVG: 49362500 -32.2242 22.3437 -62.1573 22.3437 38.8031 -27.6031 -62.1573 -27.6031 12.2585 GPRESSAVG: 49362500 -32.128 24.1558 -61.7205 19.3759 38.268 -26.4155 -63.5177 -25.5685 12.2145 TIMING: 49362500 CPU: 98979.2, 0.00919189/step Wall: 98979.2, 0.00919189/step, 1.62773 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49362500 1895.7940 10423.6532 6882.0629 97.0351 -81234.0469 539.0053 0.0000 0.0000 24282.6407 -37113.8558 308.5870 -61396.4965 -36937.4042 311.0553 -207.6073 -175.4093 351533.1061 6.2791 6.1181 LDB: ============= START OF LOAD BALANCING ============== 98981.7 LDB: ============== END OF LOAD BALANCING =============== 98981.7 LDB: =============== DONE WITH MIGRATION ================ 98981.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98982 LDB: Largest compute 454 load 0.041398 is 12.6% of average load 0.327313 LDB: Average compute 0.011187 is 3.4% of average load 0.327313 LDB: TIME 98982 LOAD: AVG 0.327313 MAX 0.354158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98982 LOAD: AVG 0.327313 MAX 0.354158 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98982.1 LOAD: AVG 0.327313 MAX 0.344768 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98982.1 LDB: =============== DONE WITH MIGRATION ================ 98982.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49363000 -275.949 274.246 58.6901 274.246 -36.835 -275.634 58.6901 -275.634 524.107 GPRESSURE: 49363000 -144.731 54.362 -2.44633 218.88 30.3959 -426.297 157.421 -179.54 418.539 PRESSAVG: 49363000 -1.63283 25.6861 18.1403 25.6861 -8.14321 -43.9729 18.1403 -43.9729 1.24663 GPRESSAVG: 49363000 -0.715562 26.5382 18.3141 27.0522 -7.60613 -44.8055 17.6933 -43.2613 -0.658854 TIMING: 49363000 CPU: 98983.8, 0.00917895/step Wall: 98983.8, 0.00917895/step, 1.62416 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49363000 1884.6280 10398.9635 6866.6013 91.3412 -81557.4062 787.5214 0.0000 0.0000 24528.1744 -37000.1763 311.7072 -61528.3507 -36814.3713 310.2549 70.4411 101.4013 351138.1237 -2.8431 -2.9935 PRESSURE: 49363500 -129.226 421.343 357.858 421.343 -363.428 -165.17 357.858 -165.17 3.70833 GPRESSURE: 49363500 -22.5148 413.509 326.099 461.804 -377.435 -296.587 195.667 26.8045 -40.8516 PRESSAVG: 49363500 -14.6772 60.8179 -30.6258 60.8179 -44.1922 -21.3353 -30.6258 -21.3353 -5.91318 GPRESSAVG: 49363500 -14.4944 59.6448 -30.7757 60.5194 -45.1336 -20.8546 -29.6864 -20.1263 -6.39878 TIMING: 49363500 CPU: 98988.4, 0.00923088/step Wall: 98988.4, 0.00923088/step, 1.63207 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49363500 1924.6579 10420.8609 6904.7365 94.5547 -81707.8790 849.1900 0.0000 0.0000 24432.3523 -37081.5267 310.4895 -61513.8790 -36908.3874 310.1937 -162.9819 -146.9337 351054.5295 -21.5942 -22.0089 PRESSURE: 49364000 283.798 20.0833 -12.9837 20.0833 174.038 -154.612 -12.9837 -154.612 -1.18213 GPRESSURE: 49364000 367.179 -99.0471 19.0622 -250.163 288.652 41.4538 33.6977 -98.6739 -108.789 PRESSAVG: 49364000 -12.6624 61.6737 23.1488 61.6737 1.89448 9.75984 23.1488 9.75984 39.2541 GPRESSAVG: 49364000 -12.8125 62.0018 22.4924 62.6104 1.69396 9.89358 23.4563 7.64088 38.3836 TIMING: 49364000 CPU: 98993, 0.00920372/step Wall: 98993, 0.00920372/step, 1.62599 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49364000 1983.5531 10361.7772 6958.3142 89.7982 -81797.1790 872.8005 0.0000 0.0000 24357.5166 -37173.4191 309.5385 -61530.9358 -36999.0032 309.8466 152.2178 182.3474 350196.7672 9.4954 9.0884 LDB: ============= START OF LOAD BALANCING ============== 98996.4 LDB: ============== END OF LOAD BALANCING =============== 98996.4 LDB: =============== DONE WITH MIGRATION ================ 98996.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98996.8 LDB: Largest compute 590 load 0.042760 is 13.0% of average load 0.328349 LDB: Average compute 0.011203 is 3.4% of average load 0.328349 LDB: TIME 98996.8 LOAD: AVG 0.328349 MAX 0.359448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 98996.8 LOAD: AVG 0.328349 MAX 0.359448 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 98996.8 LOAD: AVG 0.328349 MAX 0.346102 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 98996.8 LDB: =============== DONE WITH MIGRATION ================ 98996.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49364500 -33.2793 -88.5234 367.192 -88.5234 276.689 -414.16 367.192 -414.16 159.35 GPRESSURE: 49364500 46.0117 -79.775 201.663 -163.907 271.777 -527.22 360.216 -304.419 124.112 PRESSAVG: 49364500 -4.49669 59.4856 25.2927 59.4856 20.5642 -2.22029 25.2927 -2.22029 -0.64989 GPRESSAVG: 49364500 -4.76873 57.8003 24.3499 59.0307 21.5238 -3.81581 26.5885 -2.61275 0.721481 TIMING: 49364500 CPU: 98997.6, 0.00925545/step Wall: 98997.6, 0.00925545/step, 1.63384 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49364500 1885.2805 10461.0185 6903.1391 85.0817 -81442.8571 799.4331 0.0000 0.0000 24224.2957 -37084.6086 307.8455 -61308.9043 -36902.6358 309.2369 134.2533 147.3004 351329.6480 5.1392 5.8255 PRESSURE: 49365000 -33.8786 215.741 152.02 215.741 -114.529 -210.887 152.02 -210.887 -308.137 GPRESSURE: 49365000 48.0131 84.5343 154.158 237.493 -221.453 -213.019 -98.9062 -185.195 -239.053 PRESSAVG: 49365000 -6.30221 2.77783 -7.29649 2.77783 2.24821 -8.3328 -7.29649 -8.3328 -51.3437 GPRESSAVG: 49365000 -5.4199 3.31366 -7.83218 4.09419 2.87073 -8.42698 -6.7052 -6.35001 -49.7171 TIMING: 49365000 CPU: 99002.2, 0.00918514/step Wall: 99002.2, 0.00918514/step, 1.62016 hours remaining, 3951.109375 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: 49365000 1910.9349 10522.8256 6856.8519 89.5973 -81672.4388 806.8606 0.0000 0.0000 24457.7518 -37027.6167 310.8123 -61485.3685 -36846.8522 310.2745 -152.1818 -137.4975 351724.1475 -18.4659 -17.4221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49365000 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: 49365500 -371.215 -11.9375 77.0499 -11.9375 849.688 -247.84 77.0499 -247.84 142.475 GPRESSURE: 49365500 -280.574 66.4776 77.7394 -101.165 752.04 -251.442 -138.378 -35.8723 139.749 PRESSAVG: 49365500 -59.6004 56.1421 0.354971 56.1421 28.4966 31.6466 0.354971 31.6466 -22.7861 GPRESSAVG: 49365500 -59.439 54.044 2.74045 54.6242 29.389 31.7664 -0.611778 30.5153 -22.9832 TIMING: 49365500 CPU: 99006.9, 0.00924835/step Wall: 99006.9, 0.00924835/step, 1.63002 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49365500 1864.2718 10572.6249 6882.2467 97.0954 -81609.1332 912.4381 0.0000 0.0000 24304.1064 -36976.3499 308.8597 -61280.4563 -36795.1668 310.6741 206.9827 203.7384 350026.4542 -17.9633 -17.6777 LDB: ============= START OF LOAD BALANCING ============== 99011.2 LDB: ============== END OF LOAD BALANCING =============== 99011.2 LDB: =============== DONE WITH MIGRATION ================ 99011.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99011.5 LDB: Largest compute 3084 load 0.046973 is 14.3% of average load 0.328995 LDB: Average compute 0.011216 is 3.4% of average load 0.328995 LDB: TIME 99011.5 LOAD: AVG 0.328995 MAX 0.354933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99011.5 LOAD: AVG 0.328995 MAX 0.354933 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99011.5 LOAD: AVG 0.328995 MAX 0.345742 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99011.5 LDB: =============== DONE WITH MIGRATION ================ 99011.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49366000 118.358 -258.393 -404.785 -258.393 -5.89086 265.349 -404.785 265.349 107.691 GPRESSURE: 49366000 94.3691 16.4737 -280.909 -318.358 139.362 254.927 -165.054 442.821 2.30355 PRESSAVG: 49366000 -8.29668 20.9649 -28.3492 20.9649 25.9451 30.7143 -28.3492 30.7143 31.6244 GPRESSAVG: 49366000 -9.1863 24.8366 -28.7585 21.3261 24.5774 32.3996 -28.3244 29.2228 30.8499 TIMING: 49366000 CPU: 99011.5, 0.00923259/step Wall: 99011.5, 0.00923259/step, 1.62596 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49366000 1914.0344 10414.6208 6820.3292 92.0913 -80986.8704 392.5094 0.0000 0.0000 24412.5368 -36940.7485 310.2377 -61353.2853 -36756.9055 311.2872 73.3861 78.6784 351771.9146 16.4243 15.4137 PRESSURE: 49366500 364.214 -295.697 -73.0271 -295.697 102.601 244.782 -73.0271 244.782 306.006 GPRESSURE: 49366500 364.507 -344.483 -86.7641 -212.665 342.709 278.119 8.80262 245.899 245.394 PRESSAVG: 49366500 23.4659 -24.8402 1.26806 -24.8402 31.5955 30.7264 1.26806 30.7264 -29.8086 GPRESSAVG: 49366500 24.6831 -25.1293 1.11037 -24.2861 32.4033 29.4832 2.26114 29.4619 -30.3029 TIMING: 49366500 CPU: 99016.1, 0.0092917/step Wall: 99016.1, 0.0092917/step, 1.63508 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49366500 1933.0939 10328.7414 6860.0970 90.5682 -81386.6879 689.2051 0.0000 0.0000 24436.5043 -37048.4780 310.5423 -61484.9823 -36882.0307 310.5344 257.6068 317.5368 350464.6580 8.4176 8.9278 PRESSURE: 49367000 -39.0521 64.3272 -66.0278 64.3272 27.6369 -52.0313 -66.0278 -52.0313 -304.704 GPRESSURE: 49367000 9.67153 9.71389 -85.6548 61.9737 123.944 -7.791 -182.325 13.3556 -341.724 PRESSAVG: 49367000 -31.61 10.7036 -2.78244 10.7036 22.3655 23.2957 -2.78244 23.2957 -18.542 GPRESSAVG: 49367000 -33.0963 12.969 -3.13901 10.0796 22.3227 23.7332 -2.23993 23.4805 -17.2743 TIMING: 49367000 CPU: 99020.7, 0.00922889/step Wall: 99020.7, 0.00922889/step, 1.62275 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49367000 1886.9884 10358.7595 6854.7436 91.6518 -81431.6754 599.4739 0.0000 0.0000 24349.1648 -37290.8934 309.4324 -61640.0582 -37110.7916 310.4258 -105.3730 -69.3692 351579.5374 -9.2621 -9.3493 LDB: ============= START OF LOAD BALANCING ============== 99026 LDB: ============== END OF LOAD BALANCING =============== 99026 LDB: =============== DONE WITH MIGRATION ================ 99026 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99026.3 LDB: Largest compute 3084 load 0.043752 is 13.3% of average load 0.327881 LDB: Average compute 0.011212 is 3.4% of average load 0.327881 LDB: TIME 99026.3 LOAD: AVG 0.327881 MAX 0.355546 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99026.3 LOAD: AVG 0.327881 MAX 0.355546 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99026.3 LOAD: AVG 0.327881 MAX 0.34553 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99026.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99026.3 PRESSURE: 49367500 -404.395 148.999 601.858 148.999 -73.3403 -17.054 601.858 -17.054 -92.5845 GPRESSURE: 49367500 -282.223 82.299 545.026 -2.27639 -95.8971 -24.4463 615.701 -143.217 -115.148 PRESSAVG: 49367500 -57.4055 31.7396 -14.5714 31.7396 1.4885 45.0852 -14.5714 45.0852 -6.88054 GPRESSAVG: 49367500 -58.3044 28.7068 -16.8988 33.4169 2.59128 44.5273 -12.2053 44.4015 -4.42646 TIMING: 49367500 CPU: 99025.4, 0.00923998/step Wall: 99025.4, 0.00923997/step, 1.62341 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49367500 1914.5723 10387.1887 6900.1174 88.7388 -81731.5441 885.3131 0.0000 0.0000 24144.4303 -37411.1835 306.8306 -61555.6138 -37227.1057 308.7837 -190.1068 -164.4227 351479.0718 -20.9325 -20.0465 PRESSURE: 49368000 -11.4934 101.621 30.3846 101.621 -407.384 86.6695 30.3846 86.6695 -32.0271 GPRESSURE: 49368000 74.7725 172.411 -123.86 -30.2321 -349.043 209.828 70.149 15.3967 -107.958 PRESSAVG: 49368000 -99.3572 17.9266 -65.0574 17.9266 82.2292 -5.6997 -65.0574 -5.6997 23.8189 GPRESSAVG: 49368000 -97.139 20.1396 -63.5928 16.2597 82.6968 -5.94358 -65.5688 -6.64744 22.0461 TIMING: 49368000 CPU: 99030, 0.00924566/step Wall: 99030, 0.00924566/step, 1.62313 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49368000 1869.5000 10429.4061 6862.2623 92.2167 -81474.8480 542.3542 0.0000 0.0000 24319.2725 -37359.8361 309.0525 -61679.1086 -37177.3245 308.3395 -150.3015 -127.4096 350218.3216 2.2303 2.5347 PRESSURE: 49368500 -59.6874 -87.2775 -181.846 -87.2775 -498.419 2.70099 -181.846 2.70099 -490.766 GPRESSURE: 49368500 -176.163 -81.0395 -68.0642 34.0765 -417.626 96.3966 -433.06 7.23156 -406.343 PRESSAVG: 49368500 -71.3364 56.3656 26.9544 56.3656 79.1727 44.6436 26.9544 44.6436 -2.76066 GPRESSAVG: 49368500 -71.3137 56.392 27.2818 58.2446 80.2387 45.6427 28.6565 44.0322 -2.18356 TIMING: 49368500 CPU: 99034.6, 0.00927003/step Wall: 99034.6, 0.00927003/step, 1.62612 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49368500 1962.6295 10487.5926 6849.7600 76.4525 -81309.2526 516.3835 0.0000 0.0000 24331.9029 -37084.5316 309.2130 -61416.4345 -36907.5911 309.4436 -349.6242 -333.3771 350071.9391 1.6919 2.2471 LDB: ============= START OF LOAD BALANCING ============== 99040.8 LDB: ============== END OF LOAD BALANCING =============== 99040.8 LDB: =============== DONE WITH MIGRATION ================ 99040.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99041.1 LDB: Largest compute 3084 load 0.047264 is 14.3% of average load 0.329616 LDB: Average compute 0.011228 is 3.4% of average load 0.329616 LDB: TIME 99041.1 LOAD: AVG 0.329616 MAX 0.351399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99041.1 LOAD: AVG 0.329616 MAX 0.351399 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99041.1 LOAD: AVG 0.329616 MAX 0.347401 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99041.1 LDB: =============== DONE WITH MIGRATION ================ 99041.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49369000 96.8873 -26.3808 158.398 -26.3808 -107.22 -272.231 158.398 -272.231 510.905 GPRESSURE: 49369000 52.3234 -104.437 115.22 -19.6845 18.0758 -231.175 -66.6455 -149.237 427.931 PRESSAVG: 49369000 -31.0301 30.9527 4.34618 30.9527 50.9944 3.67061 4.34618 3.67061 -4.98305 GPRESSAVG: 49369000 -31.1301 30.8217 0.924159 30.1084 52.5992 3.26646 3.93136 2.3277 -4.19682 TIMING: 49369000 CPU: 99039.2, 0.00924678/step Wall: 99039.2, 0.00924678/step, 1.62076 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49369000 1981.9594 10584.5387 6877.9629 99.0505 -81694.5982 708.3937 0.0000 0.0000 24232.6310 -37210.0620 307.9514 -61442.6929 -37040.1353 309.5749 166.8574 166.1101 350560.6810 4.9938 5.7574 PRESSURE: 49369500 -88.9796 172.883 13.8467 172.883 84.1763 85.2015 13.8467 85.2015 -97.1005 GPRESSURE: 49369500 15.5166 235.574 85.5099 72.4009 133.032 182.847 -26.5265 261.589 -232.36 PRESSAVG: 49369500 -14.5932 -2.77823 88.9127 -2.77823 -10.7147 33.158 88.9127 33.158 16.3155 GPRESSAVG: 49369500 -14.2001 -2.64487 89.7292 -1.78445 -11.0865 35.5155 87.5378 31.9793 16.7384 TIMING: 49369500 CPU: 99043.9, 0.00926604/step Wall: 99043.9, 0.00926604/step, 1.62284 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49369500 1921.4162 10448.1329 6898.5653 97.1940 -81566.8669 901.5554 0.0000 0.0000 24499.3456 -36800.6573 311.3409 -61300.0029 -36628.6500 310.9968 -33.9679 -27.9372 350491.1833 -2.9975 -2.8494 PRESSURE: 49370000 62.4333 149.695 274.599 149.695 -134.131 -141.156 274.599 -141.156 -131.79 GPRESSURE: 49370000 38.1355 25.8862 290.222 131.055 -151.539 -103.494 204.301 -30.5896 -22.0341 PRESSAVG: 49370000 41.5501 -6.42246 42.2009 -6.42246 -3.58545 40.8523 42.2009 40.8523 -8.51468 GPRESSAVG: 49370000 39.3851 -7.65183 41.1962 -4.5174 -3.11219 42.2415 43.9826 39.3054 -8.18852 TIMING: 49370000 CPU: 99048.5, 0.00927008/step Wall: 99048.5, 0.00927008/step, 1.62226 hours remaining, 3951.109375 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: 49370000 1906.4328 10353.1341 6858.2508 88.2969 -81483.5408 696.7609 0.0000 0.0000 24305.4595 -37275.2059 308.8769 -61580.6653 -37096.5798 309.8031 -67.8293 -45.1458 350243.8031 9.8166 9.3615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49370000 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: 49370500 -49.1658 255.502 103.696 255.502 13.6681 372.986 103.696 372.986 279.321 GPRESSURE: 49370500 -163.043 202.035 31.2379 277.448 -46.097 491.874 140.759 330.149 406.011 PRESSAVG: 49370500 -65.6112 34.4305 49.0261 34.4305 53.446 -9.76182 49.0261 -9.76182 17.656 GPRESSAVG: 49370500 -65.1732 33.2144 48.4764 35.3837 53.2428 -11.8001 48.8211 -8.45119 16.0373 TIMING: 49370500 CPU: 99053.2, 0.00929648/step Wall: 99053.2, 0.00929648/step, 1.62559 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49370500 1901.5282 10348.8204 6856.3124 94.5778 -81434.3680 572.6036 0.0000 0.0000 24280.3030 -37380.2225 308.5573 -61660.5255 -37207.7674 308.8623 81.2743 65.6236 350780.3643 1.8303 1.3689 LDB: ============= START OF LOAD BALANCING ============== 99055.6 LDB: ============== END OF LOAD BALANCING =============== 99055.6 LDB: =============== DONE WITH MIGRATION ================ 99055.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99056 LDB: Largest compute 3084 load 0.044761 is 13.6% of average load 0.330143 LDB: Average compute 0.011240 is 3.4% of average load 0.330143 LDB: TIME 99056 LOAD: AVG 0.330143 MAX 0.357857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99056 LOAD: AVG 0.330143 MAX 0.357857 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99056 LOAD: AVG 0.330143 MAX 0.347933 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99056 LDB: =============== DONE WITH MIGRATION ================ 99056 Info: useSync: 1 useProxySync: 0 PRESSURE: 49371000 -249.465 198.86 115.028 198.86 -445.007 134.731 115.028 134.731 -321.838 GPRESSURE: 49371000 -321.595 349.899 122.496 233.248 -282.834 119.669 -10.2613 -153.313 -342.548 PRESSAVG: 49371000 -0.575565 38.4961 37.2434 38.4961 -26.009 -8.31187 37.2434 -8.31187 38.4994 GPRESSAVG: 49371000 -1.56889 38.4547 38.8513 39.5384 -27.4794 -5.9842 38.4648 -8.22709 39.2927 TIMING: 49371000 CPU: 99057.8, 0.00929603/step Wall: 99057.8, 0.00929603/step, 1.62422 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49371000 1831.3960 10498.1550 6852.3527 91.0802 -81201.2302 415.9902 0.0000 0.0000 24376.3767 -37135.8795 309.7782 -61512.2562 -36956.1868 308.8078 -338.7700 -315.6589 351184.3574 3.9716 3.4148 PRESSURE: 49371500 -288.36 -130.841 103.252 -130.841 -324.67 -74.7453 103.252 -74.7453 58.8935 GPRESSURE: 49371500 -129.873 -221.303 129.267 -136.657 -498.505 54.5126 51.9354 54.852 147.355 PRESSAVG: 49371500 7.45305 13.3386 -21.0874 13.3386 -4.25681 -60.3987 -21.0874 -60.3987 23.2607 GPRESSAVG: 49371500 8.72704 13.3663 -21.0472 14.6321 -2.41376 -60.2457 -20.5648 -60.919 21.1794 TIMING: 49371500 CPU: 99062.5, 0.00928745/step Wall: 99062.5, 0.00928745/step, 1.62143 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49371500 1904.3997 10477.6113 6861.5228 89.3163 -81260.0128 543.7126 0.0000 0.0000 24496.4328 -36887.0172 311.3039 -61383.4500 -36710.3068 310.5148 -184.7122 -160.3408 349206.7492 8.8190 9.1642 PRESSURE: 49372000 -190.217 -139.668 -166.797 -139.668 101.914 88.4058 -166.797 88.4058 -510.918 GPRESSURE: 49372000 -138.027 -195.164 -3.04619 -117.45 0.12893 34.0601 -234.062 -35.6745 -375.377 PRESSAVG: 49372000 41.047 42.7542 -54.8534 42.7542 -26.4994 -6.49344 -54.8534 -6.49344 -9.40589 GPRESSAVG: 49372000 41.2674 42.7893 -53.7285 41.2403 -28.0064 -8.02003 -53.8268 -7.68682 -8.62654 TIMING: 49372000 CPU: 99067.1, 0.00929322/step Wall: 99067.1, 0.00929322/step, 1.62115 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49372000 1930.2398 10486.9633 6892.1182 97.4615 -81211.2289 581.4715 0.0000 0.0000 24500.5513 -36722.4233 311.3562 -61222.9746 -36544.3381 311.0251 -199.7401 -171.0916 349281.2452 1.7139 1.5448 LDB: ============= START OF LOAD BALANCING ============== 99070.5 LDB: ============== END OF LOAD BALANCING =============== 99070.5 LDB: =============== DONE WITH MIGRATION ================ 99070.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99070.9 LDB: Largest compute 3084 load 0.044660 is 13.6% of average load 0.328736 LDB: Average compute 0.011246 is 3.4% of average load 0.328736 LDB: TIME 99070.9 LOAD: AVG 0.328736 MAX 0.356226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99070.9 LOAD: AVG 0.328736 MAX 0.356226 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99070.9 LOAD: AVG 0.328736 MAX 0.346494 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99070.9 LDB: =============== DONE WITH MIGRATION ================ 99070.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49372500 -142.317 452.88 85.8999 452.88 248.917 18.9189 85.8999 18.9189 -470.602 GPRESSURE: 49372500 -128.493 431.426 165.327 257.325 259.826 59.3014 100.691 -99.1369 -477.824 PRESSAVG: 49372500 29.9136 66.0206 -30.474 66.0206 -50.6019 -24.8264 -30.474 -24.8264 -9.03279 GPRESSAVG: 49372500 28.0554 64.4209 -30.3173 65.8924 -51.35 -25.9075 -32.2687 -24.1683 -9.51787 TIMING: 49372500 CPU: 99071.7, 0.00928855/step Wall: 99071.7, 0.00928855/step, 1.61905 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49372500 1906.9191 10522.4268 6918.2010 98.2921 -81411.3061 571.7786 0.0000 0.0000 24447.2588 -36946.4297 310.6789 -61393.6885 -36760.3313 311.8809 -121.3338 -115.4970 350586.3469 -9.9070 -10.9375 PRESSURE: 49373000 -502.066 21.5815 63.9242 21.5815 -405.817 -37.147 63.9242 -37.147 -137.176 GPRESSURE: 49373000 -505.019 55.4626 113.577 71.9692 -317.503 -86.4432 172.635 12.0225 -179.757 PRESSAVG: 49373000 18.7685 23.3605 -37.0942 23.3605 -17.7864 -85.7553 -37.0942 -85.7553 -8.99748 GPRESSAVG: 49373000 18.5372 23.1024 -37.2184 23.5373 -16.4474 -84.6827 -36.299 -84.4662 -9.57662 TIMING: 49373000 CPU: 99076.4, 0.00923206/step Wall: 99076.4, 0.00923206/step, 1.60792 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49373000 1903.8196 10548.4355 6852.8244 88.2542 -81609.9533 632.7669 0.0000 0.0000 24438.8670 -37144.9856 310.5723 -61583.8526 -36967.0594 309.7568 -348.3529 -334.0931 349904.7114 -2.6718 -2.4956 PRESSURE: 49373500 205.896 219.78 -31.9661 219.78 -116.659 78.3936 -31.9661 78.3936 784.424 GPRESSURE: 49373500 171.245 103.873 -120.337 208.447 -75.0725 79.5507 44.2781 -13.2344 817.276 PRESSAVG: 49373500 27.5589 45.4332 -55.8653 45.4332 -74.5151 -21.4369 -55.8653 -21.4369 -7.08442 GPRESSAVG: 49373500 27.7146 43.2878 -57.2778 44.2467 -75.9575 -23.4778 -53.307 -21.761 -6.90192 TIMING: 49373500 CPU: 99081, 0.00931771/step Wall: 99081, 0.00931771/step, 1.62154 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49373500 1953.0245 10466.7910 6790.4289 85.2035 -81212.5413 529.9465 0.0000 0.0000 24475.3546 -36911.7922 311.0360 -61387.1468 -36733.5033 310.6648 291.2205 304.4826 348715.1683 -18.0136 -18.3816 LDB: ============= START OF LOAD BALANCING ============== 99085.3 LDB: ============== END OF LOAD BALANCING =============== 99085.3 LDB: =============== DONE WITH MIGRATION ================ 99085.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99085.7 LDB: Largest compute 3084 load 0.046115 is 13.9% of average load 0.330874 LDB: Average compute 0.011259 is 3.4% of average load 0.330874 LDB: TIME 99085.7 LOAD: AVG 0.330874 MAX 0.356834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99085.7 LOAD: AVG 0.330874 MAX 0.356834 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99085.7 LOAD: AVG 0.330874 MAX 0.347996 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99085.7 LDB: =============== DONE WITH MIGRATION ================ 99085.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49374000 -114.093 -11.4418 -110.087 -11.4418 -579.989 -130.917 -110.087 -130.917 86.6257 GPRESSURE: 49374000 -103.756 -12.4474 7.10023 -51.3317 -565.939 -337.971 -128.55 -227.164 50.6735 PRESSAVG: 49374000 53.3489 4.73261 40.5242 4.73261 22.8416 -28.2812 40.5242 -28.2812 20.588 GPRESSAVG: 49374000 51.7898 5.9129 41.1958 4.50281 22.3414 -26.7585 38.4789 -27.9264 22.3976 TIMING: 49374000 CPU: 99085.7, 0.00936434/step Wall: 99085.7, 0.00936434/step, 1.62835 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49374000 1912.0221 10564.9679 6895.5262 86.6261 -81324.3789 491.3406 0.0000 0.0000 24302.9324 -37070.9636 308.8448 -61373.8960 -36884.1371 311.0294 -202.4854 -206.3405 349474.4747 32.2595 32.1763 PRESSURE: 49374500 -298.722 83.3852 216.32 83.3852 -277.527 -274.547 216.32 -274.547 328.764 GPRESSURE: 49374500 -211.704 68.7001 172.072 -85.8106 -210.17 -279.209 215.042 -215.747 213.086 PRESSAVG: 49374500 87.0897 -0.028285 90.58 -0.028285 -75.4132 3.05064 90.58 3.05064 11.3327 GPRESSAVG: 49374500 85.8205 -1.62701 89.3275 0.164171 -74.3647 3.82261 92.0186 2.18811 10.4963 TIMING: 49374500 CPU: 99090.4, 0.00932529/step Wall: 99090.4, 0.00932529/step, 1.62027 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49374500 1920.3592 10523.8888 6875.2624 89.8888 -81403.6465 590.1187 0.0000 0.0000 24479.2741 -36924.8544 311.0858 -61404.1285 -36742.2270 310.8091 -82.4953 -69.5958 349344.2253 7.6697 7.3174 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 662.145 -287.309 -28.4439 -287.309 -430.226 15.2707 -28.4439 15.2707 -702.606 GPRESSURE: 49375000 549.467 -316.026 81.235 -291.099 -420.409 301.424 -20.9336 -167.522 -609.12 PRESSAVG: 49375000 65.2183 -3.52007 29.4064 -3.52007 -61.6917 -57.0566 29.4064 -57.0566 14.4831 GPRESSAVG: 49375000 63.5965 -1.43428 28.9729 -4.25991 -62.0323 -56.8755 32.7033 -56.3605 14.4852 TIMING: 49375000 CPU: 99095.1, 0.00937748/step Wall: 99095.1, 0.00937748/step, 1.62804 hours remaining, 3951.109375 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: 49375000 1890.3093 10486.5061 6885.4382 84.8563 -81309.7540 590.1449 0.0000 0.0000 24275.5627 -37096.9365 308.4970 -61372.4992 -36911.7689 310.8870 -156.8957 -160.0208 350387.6807 6.0032 5.3498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49375000 LDB: ============= START OF LOAD BALANCING ============== 99100.3 LDB: ============== END OF LOAD BALANCING =============== 99100.3 LDB: =============== DONE WITH MIGRATION ================ 99100.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99100.7 LDB: Largest compute 216 load 0.044055 is 13.3% of average load 0.330035 LDB: Average compute 0.011244 is 3.4% of average load 0.330035 LDB: TIME 99100.7 LOAD: AVG 0.330035 MAX 0.357067 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99100.7 LOAD: AVG 0.330035 MAX 0.357067 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99100.7 LOAD: AVG 0.330035 MAX 0.347545 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99100.7 LDB: =============== DONE WITH MIGRATION ================ 99100.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49375500 482.52 -120.313 -18.9404 -120.313 -54.927 -191.296 -18.9404 -191.296 -293.886 GPRESSURE: 49375500 357.899 -202.303 -77.2139 -250.158 -4.36556 -67.466 -100.871 -158.261 -166.364 PRESSAVG: 49375500 30.9571 1.85506 -2.00811 1.85506 -0.358704 -38.2119 -2.00811 -38.2119 17.0366 GPRESSAVG: 49375500 32.8074 0.750453 0.295435 2.2733 -0.359671 -40.3631 -0.796816 -36.8246 16.3123 TIMING: 49375500 CPU: 99099.7, 0.00934369/step Wall: 99099.7, 0.00934368/step, 1.62087 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49375500 1942.7581 10484.8815 6821.3403 83.9641 -81366.1566 503.0697 0.0000 0.0000 24391.0451 -37139.0979 309.9646 -61530.1429 -36957.2310 310.2808 44.5691 62.3897 350389.1799 15.8783 16.2533 PRESSURE: 49376000 -101.355 130.697 -27.9176 130.697 -187.664 57.9546 -27.9176 57.9546 258.248 GPRESSURE: 49376000 -63.92 102.211 -24.4171 210.528 -87.0935 85.8995 -25.5038 102.005 238.79 PRESSAVG: 49376000 -4.65774 -9.70406 -0.863049 -9.70406 -16.3035 0.613844 -0.863049 0.613844 -0.764944 GPRESSAVG: 49376000 -4.34653 -9.68356 -1.61797 -8.52841 -15.4404 0.388358 -1.19481 1.1321 -0.182285 TIMING: 49376000 CPU: 99104.4, 0.00926415/step Wall: 99104.4, 0.00926415/step, 1.60579 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49376000 1905.9609 10391.5920 6839.2274 96.1713 -81736.2903 768.3734 0.0000 0.0000 24339.1195 -37395.8458 309.3047 -61734.9652 -37218.1422 309.3677 -10.2570 29.2588 350415.9902 -7.2420 -6.6564 PRESSURE: 49376500 -170.748 344.507 -33.8614 344.507 -198.873 -216.035 -33.8614 -216.035 268.237 GPRESSURE: 49376500 -41.7921 306.561 -65.2721 325.784 -325.219 -149.785 -70.3923 -77.8613 323.775 PRESSAVG: 49376500 -7.39848 -22.6993 -12.0916 -22.6993 5.96066 -5.88257 -12.0916 -5.88257 25.5507 GPRESSAVG: 49376500 -7.40346 -22.0267 -12.0723 -23.1521 6.14583 -5.54142 -11.9318 -4.44338 25.8952 TIMING: 49376500 CPU: 99109, 0.00931036/step Wall: 99109, 0.00931036/step, 1.6125 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49376500 1904.3093 10466.1414 6886.8263 91.7489 -81534.8181 675.7015 0.0000 0.0000 24198.6855 -37311.4053 307.5200 -61510.0907 -37118.7598 309.0075 -33.7949 -14.4121 350342.7314 8.0376 8.2125 LDB: ============= START OF LOAD BALANCING ============== 99115.2 LDB: ============== END OF LOAD BALANCING =============== 99115.2 LDB: =============== DONE WITH MIGRATION ================ 99115.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99115.5 LDB: Largest compute 3083 load 0.043018 is 13.1% of average load 0.327899 LDB: Average compute 0.011191 is 3.4% of average load 0.327899 LDB: TIME 99115.5 LOAD: AVG 0.327899 MAX 0.35153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99115.5 LOAD: AVG 0.327899 MAX 0.35153 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99115.5 LOAD: AVG 0.327899 MAX 0.344973 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99115.5 LDB: =============== DONE WITH MIGRATION ================ 99115.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49377000 -18.327 226.192 -24.1403 226.192 44.6724 84.7361 -24.1403 84.7361 374.619 GPRESSURE: 49377000 -22.8281 83.4779 18.2378 101.831 31.9644 85.0021 -127.323 -4.68147 406.011 PRESSAVG: 49377000 -9.51013 -5.22822 -3.10842 -5.22822 -37.7944 68.8325 -3.10842 68.8325 10.5162 GPRESSAVG: 49377000 -10.757 -4.81269 -2.63657 -6.27942 -35.0887 69.6952 -2.61249 67.6771 11.2772 TIMING: 49377000 CPU: 99113.6, 0.00926531/step Wall: 99113.6, 0.00926531/step, 1.60341 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49377000 1902.0745 10485.8734 6845.6504 90.6586 -81765.4849 849.3433 0.0000 0.0000 24100.9926 -37490.8923 306.2786 -61591.8849 -37320.6513 308.5555 133.6548 138.3826 350667.2762 -12.2628 -11.5228 PRESSURE: 49377500 -25.7239 262.477 -449.812 262.477 -574.158 474.476 -449.812 474.476 -451.932 GPRESSURE: 49377500 -128.52 148.693 -453.632 307.479 -531.199 426.852 -418.786 216.264 -296.485 PRESSAVG: 49377500 -30.7369 -11.636 -35.4921 -11.636 20.7256 -33.8968 -35.4921 -33.8968 -7.30895 GPRESSAVG: 49377500 -29.0033 -13.326 -34.997 -10.893 20.2865 -33.2709 -34.2794 -31.7988 -7.90598 TIMING: 49377500 CPU: 99118.3, 0.00925503/step Wall: 99118.3, 0.00925503/step, 1.60035 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49377500 1876.2536 10419.6434 6856.9415 83.8516 -81712.2745 675.7121 0.0000 0.0000 24239.6898 -37560.1825 308.0411 -61799.8724 -37371.8064 307.8473 -350.6047 -318.7346 350444.7996 -5.7734 -5.5409 PRESSURE: 49378000 -500.164 -53.4159 148.336 -53.4159 259.27 93.673 148.336 93.673 152.122 GPRESSURE: 49378000 -512.51 45.3286 200.179 -14.5016 340.717 151.659 230.022 180.588 188.193 PRESSAVG: 49378000 18.7177 3.84129 -20.0656 3.84129 31.4451 -32.0093 -20.0656 -32.0093 8.91189 GPRESSAVG: 49378000 19.0293 4.40154 -20.3549 2.60689 31.5057 -31.8108 -19.9677 -32.8572 8.18889 TIMING: 49378000 CPU: 99122.9, 0.00922887/step Wall: 99122.9, 0.00922888/step, 1.59454 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49378000 1866.8694 10547.2256 6873.7841 101.2214 -81663.7825 713.1480 0.0000 0.0000 24471.9127 -37089.6212 310.9923 -61561.5340 -36913.8561 310.5403 -29.5910 5.4664 350390.3795 19.6916 19.5746 PRESSURE: 49378500 18.4433 -126.546 84.9297 -126.546 -124.087 108.116 84.9297 108.116 -178.346 GPRESSURE: 49378500 -25.4006 -245.699 99.3656 -256.245 -46.6259 58.7181 -130.133 309.339 -214.689 PRESSAVG: 49378500 -11.5728 -85.6391 -2.93424 -85.6391 -6.11204 1.4473 -2.93424 1.4473 -13.2593 GPRESSAVG: 49378500 -11.9515 -85.1106 -2.91686 -85.2326 -6.25847 1.24842 -0.295814 -0.858469 -14.5287 TIMING: 49378500 CPU: 99127.5, 0.00931811/step Wall: 99127.5, 0.00931811/step, 1.60867 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49378500 1966.5902 10501.9547 6896.3550 85.8127 -81634.6344 652.2109 0.0000 0.0000 24462.1379 -37069.5729 310.8680 -61531.7108 -36898.3805 310.9340 -94.6632 -95.5720 349082.7052 -10.3147 -10.9129 LDB: ============= START OF LOAD BALANCING ============== 99130 LDB: ============== END OF LOAD BALANCING =============== 99130 LDB: =============== DONE WITH MIGRATION ================ 99130 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99130.4 LDB: Largest compute 732 load 0.045557 is 13.8% of average load 0.330366 LDB: Average compute 0.011254 is 3.4% of average load 0.330366 LDB: TIME 99130.4 LOAD: AVG 0.330366 MAX 0.365388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99130.4 LOAD: AVG 0.330366 MAX 0.365388 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99130.4 LOAD: AVG 0.330366 MAX 0.348296 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99130.4 LDB: =============== DONE WITH MIGRATION ================ 99130.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49379000 22.0844 -303.003 198.178 -303.003 -484.09 222.546 198.178 222.546 -145.816 GPRESSURE: 49379000 -129.033 -394.072 201.07 -217.636 -387.457 178.854 168.611 278.456 -33.2047 PRESSAVG: 49379000 -13.3054 -60.8476 5.60615 -60.8476 -54.1587 -2.29241 5.60615 -2.29241 -18.842 GPRESSAVG: 49379000 -13.0756 -60.2348 7.27416 -61.3351 -55.4874 -1.30736 6.24063 -0.0507035 -18.8666 TIMING: 49379000 CPU: 99132.2, 0.00927684/step Wall: 99132.2, 0.00927684/step, 1.60025 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49379000 1902.3636 10421.4781 6877.0860 99.2168 -81689.3710 746.5301 0.0000 0.0000 24337.1907 -37305.5058 309.2802 -61642.6964 -37117.6973 309.4652 -202.6072 -183.2316 351352.6958 -28.7687 -29.1432 PRESSURE: 49379500 5.60047 -175.372 48.7807 -175.372 -305.528 260.423 48.7807 260.423 -518.155 GPRESSURE: 49379500 -95.2741 -44.1774 -43.076 -63.3703 -202.994 236.131 167.696 136.154 -501.585 PRESSAVG: 49379500 -55.8472 -21.563 -6.96573 -21.563 -3.3251 35.435 -6.96573 35.435 -21.8474 GPRESSAVG: 49379500 -57.1295 -21.9007 -6.44743 -22.0499 -2.23633 35.4085 -6.35902 32.4978 -22.7489 TIMING: 49379500 CPU: 99136.8, 0.00932259/step Wall: 99136.8, 0.00932259/step, 1.60685 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49379500 1936.0876 10566.5611 6809.2395 78.1275 -81377.9375 448.9922 0.0000 0.0000 24311.2967 -37227.6330 308.9511 -61538.9297 -37059.7384 310.1377 -272.6941 -266.6177 350317.2794 -27.0066 -27.3716 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 425.303 -110.145 -373.478 -110.145 -325.126 -33.4116 -373.478 -33.4116 -190.348 GPRESSURE: 49380000 335.085 -140.46 -285.698 -226.941 -324.194 -180.484 -270.932 86.2481 -26.7815 PRESSAVG: 49380000 -11.3303 37.7644 -28.6857 37.7644 -25.0456 -28.1037 -28.6857 -28.1037 -25.0139 GPRESSAVG: 49380000 -12.1298 38.7431 -30.4 38.1845 -23.173 -27.7427 -28.2347 -27.7125 -24.8345 TIMING: 49380000 CPU: 99141.5, 0.00940275/step Wall: 99141.5, 0.00940275/step, 1.61936 hours remaining, 3951.109375 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: 49380000 1921.8987 10415.9355 6842.0855 94.6475 -81410.1243 574.1543 0.0000 0.0000 24443.1947 -37118.2080 310.6273 -61561.4027 -36943.2216 309.5690 -30.0571 -5.2970 351206.5959 -20.4633 -20.0458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49380000 LDB: ============= START OF LOAD BALANCING ============== 99144.9 LDB: ============== END OF LOAD BALANCING =============== 99144.9 LDB: =============== DONE WITH MIGRATION ================ 99144.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99145.3 LDB: Largest compute 3084 load 0.042413 is 12.9% of average load 0.329450 LDB: Average compute 0.011219 is 3.4% of average load 0.329450 LDB: TIME 99145.3 LOAD: AVG 0.32945 MAX 0.355057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99145.3 LOAD: AVG 0.32945 MAX 0.355057 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99145.3 LOAD: AVG 0.32945 MAX 0.34672 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99145.3 LDB: =============== DONE WITH MIGRATION ================ 99145.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49380500 -132.441 244.921 182.996 244.921 -748.622 -295.304 182.996 -295.304 -514.73 GPRESSURE: 49380500 -172.86 281.508 327.376 271.242 -841.881 -426.078 82.1502 -301.028 -394.431 PRESSAVG: 49380500 45.619 59.2709 -1.58131 59.2709 10.5716 -12.5451 -1.58131 -12.5451 12.3397 GPRESSAVG: 49380500 46.0407 60.4378 -1.40283 60.1731 7.92278 -14.9302 -2.5084 -13.725 15.2744 TIMING: 49380500 CPU: 99146.2, 0.00930382/step Wall: 99146.2, 0.00930382/step, 1.60103 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49380500 1940.7735 10409.6920 6848.1561 96.4642 -81126.6001 457.4078 0.0000 0.0000 24216.8004 -37157.3060 307.7503 -61374.1064 -36975.8893 310.0368 -465.2643 -469.7239 350465.3789 22.8434 23.0793 PRESSURE: 49381000 149.631 38.2784 413.241 38.2784 134.639 52.4038 413.241 52.4038 103.999 GPRESSURE: 49381000 227.065 20.323 333.266 -8.32484 129.697 27.3164 485.288 0.715489 49.6831 PRESSAVG: 49381000 23.1915 54.1454 4.79884 54.1454 33.7036 -0.0404886 4.79884 -0.0404886 -1.87715 GPRESSAVG: 49381000 22.5492 53.301 6.68219 56.1323 32.7563 1.7592 4.2783 1.44482 -1.21053 TIMING: 49381000 CPU: 99150.9, 0.00931575/step Wall: 99150.9, 0.00931575/step, 1.60179 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49381000 1909.0242 10355.5742 6775.1731 94.1707 -81569.9446 638.6740 0.0000 0.0000 24289.0324 -37508.2958 308.6682 -61797.3283 -37329.7398 308.8028 129.4229 135.4817 349484.7714 18.3393 18.0316 PRESSURE: 49381500 -19.7393 332.336 -130.504 332.336 -423.431 256.218 -130.504 256.218 201.152 GPRESSURE: 49381500 105.215 238.901 -127.767 292.276 -350.121 140.247 -215.643 324.879 40.4547 PRESSAVG: 49381500 56.4747 53.977 14.3092 53.977 7.90172 9.21467 14.3092 9.21467 4.90477 GPRESSAVG: 49381500 56.2269 54.1699 13.2434 54.364 8.85749 9.43052 15.9129 7.27851 4.14299 TIMING: 49381500 CPU: 99155.5, 0.00933186/step Wall: 99155.5, 0.00933186/step, 1.60327 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49381500 1948.8024 10377.2489 6902.9404 100.4583 -81967.7979 862.4725 0.0000 0.0000 24436.4183 -37339.4570 310.5412 -61775.8753 -37161.5037 308.6576 -80.6727 -68.1505 348947.9670 23.0937 23.0758 LDB: ============= START OF LOAD BALANCING ============== 99159.8 LDB: ============== END OF LOAD BALANCING =============== 99159.8 LDB: =============== DONE WITH MIGRATION ================ 99159.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99160.2 LDB: Largest compute 3083 load 0.046896 is 14.3% of average load 0.327580 LDB: Average compute 0.011206 is 3.4% of average load 0.327580 LDB: TIME 99160.2 LOAD: AVG 0.32758 MAX 0.357004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99160.2 LOAD: AVG 0.32758 MAX 0.357004 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99160.2 LOAD: AVG 0.32758 MAX 0.345352 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99160.2 LDB: =============== DONE WITH MIGRATION ================ 99160.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49382000 -162.686 35.2679 102.71 35.2679 749.757 94.1559 102.71 94.1559 -105.455 GPRESSURE: 49382000 -272.882 -79.4676 -109.458 -145.984 716.059 146.636 290.632 69.5215 47.4445 PRESSAVG: 49382000 16.2149 43.5857 -14.7944 43.5857 -5.86298 10.0337 -14.7944 10.0337 10.5 GPRESSAVG: 49382000 16.057 43.4042 -15.6438 42.1214 -5.95838 8.22218 -13.7859 11.0041 11.2476 TIMING: 49382000 CPU: 99160.2, 0.00929967/step Wall: 99160.2, 0.00929967/step, 1.59644 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49382000 1914.2664 10370.7203 6818.1573 91.9729 -81550.6645 778.4438 0.0000 0.0000 24442.7774 -37134.3264 310.6220 -61577.1038 -36969.3677 309.9229 160.5387 163.5405 349496.2488 6.9506 7.1154 PRESSURE: 49382500 597.587 178.1 131.009 178.1 363.59 -92.4686 131.009 -92.4686 -73.7623 GPRESSURE: 49382500 549.543 209.398 76.9453 42.7244 254.234 -63.418 151.728 65.2496 29.3606 PRESSAVG: 49382500 24.7283 23.0226 47.9755 23.0226 38.6047 -16.8266 47.9755 -16.8266 3.52735 GPRESSAVG: 49382500 23.9154 23.4327 48.2008 21.6923 37.3204 -18.5367 46.454 -14.5341 3.34967 TIMING: 49382500 CPU: 99164.8, 0.00926802/step Wall: 99164.8, 0.00926801/step, 1.58972 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49382500 1915.4499 10602.4419 6864.4010 85.6960 -81760.8341 837.8922 0.0000 0.0000 24300.2011 -37154.7519 308.8101 -61454.9530 -36981.3073 309.5137 295.8049 277.7126 350591.1988 22.2868 21.5285 PRESSURE: 49383000 -234.609 -134.305 -131.243 -134.305 -320.338 -34.7191 -131.243 -34.7191 -92.3969 GPRESSURE: 49383000 -188.691 -111.211 -172.038 -143.525 -337.097 11.4259 -146.988 42.9986 -124.121 PRESSAVG: 49383000 13.3917 19.1557 -3.19167 19.1557 2.69751 -52.982 -3.19167 -52.982 19.0405 GPRESSAVG: 49383000 13.223 19.1313 -3.1832 19.281 3.59981 -52.0504 -2.20334 -54.3925 20.0057 TIMING: 49383000 CPU: 99169.4, 0.00921912/step Wall: 99169.4, 0.00921912/step, 1.58006 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49383000 1949.6285 10606.1043 6882.3531 93.0024 -81482.0957 572.3159 0.0000 0.0000 24480.6996 -36897.9920 311.1039 -61378.6915 -36714.8763 310.1182 -215.7811 -216.6366 352625.4888 11.7099 12.2762 LDB: ============= START OF LOAD BALANCING ============== 99174.6 LDB: ============== END OF LOAD BALANCING =============== 99174.6 LDB: =============== DONE WITH MIGRATION ================ 99174.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99175 LDB: Largest compute 454 load 0.043309 is 13.1% of average load 0.329772 LDB: Average compute 0.011230 is 3.4% of average load 0.329772 LDB: TIME 99175 LOAD: AVG 0.329772 MAX 0.353613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99175 LOAD: AVG 0.329772 MAX 0.353613 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99175 LOAD: AVG 0.329772 MAX 0.347663 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99175 LDB: =============== DONE WITH MIGRATION ================ 99175 Info: useSync: 1 useProxySync: 0 PRESSURE: 49383500 134.159 7.45448 281.375 7.45448 -78.1449 -27.4733 281.375 -27.4733 231.45 GPRESSURE: 49383500 191.194 69.9632 220.2 32.9238 3.68798 -16.6257 167.256 13.7772 143.674 PRESSAVG: 49383500 -13.1691 -3.8797 18.7073 -3.8797 -13.8106 -34.432 18.7073 -34.432 0.826463 GPRESSAVG: 49383500 -13.3283 -2.77539 18.334 -2.68294 -12.4172 -34.7076 22.0108 -34.7441 0.332337 TIMING: 49383500 CPU: 99174.1, 0.00929986/step Wall: 99174.1, 0.00929986/step, 1.5926 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49383500 1934.6205 10493.4089 6793.5439 90.2698 -81522.8632 752.9621 0.0000 0.0000 24266.8363 -37191.2217 308.3861 -61458.0580 -37017.5118 309.8309 95.8215 112.8519 350199.4835 -8.7177 -8.4711 PRESSURE: 49384000 555.984 -90.3416 67.1764 -90.3416 571.994 -64.4994 67.1764 -64.4994 344.486 GPRESSURE: 49384000 541.416 -165.996 -7.91814 -22.7516 630.062 -96.3437 130.539 -133.169 363.232 PRESSAVG: 49384000 -38.7291 19.1478 16.747 19.1478 65.1921 -4.23784 16.747 -4.23784 26.0435 GPRESSAVG: 49384000 -39.5295 18.1035 17.5635 20.7798 64.598 -2.05821 16.894 -4.43419 25.9999 TIMING: 49384000 CPU: 99178.7, 0.00925288/step Wall: 99178.7, 0.00925288/step, 1.58327 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49384000 1877.9892 10310.1939 6805.1435 93.8903 -81682.5249 767.9112 0.0000 0.0000 24302.1905 -37525.2063 308.8354 -61827.3968 -37355.8656 308.0856 490.8213 511.5701 349896.3490 17.5022 17.0228 PRESSURE: 49384500 -14.6563 -1.8314 268.536 -1.8314 186.678 208.332 268.536 208.332 321.832 GPRESSURE: 49384500 88.4639 36.9477 141.069 84.0504 172.361 249.441 381.886 95.6126 328.11 PRESSAVG: 49384500 35.3918 10.7054 6.8066 10.7054 -16.9263 20.4474 6.8066 20.4474 -17.8686 GPRESSAVG: 49384500 34.4684 13.5294 7.26087 11.9919 -15.3454 21.4906 6.10811 19.615 -17.3695 TIMING: 49384500 CPU: 99183.3, 0.00930979/step Wall: 99183.3, 0.00930979/step, 1.59172 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49384500 1951.8594 10482.2670 6845.7173 103.0406 -81752.0883 721.5105 0.0000 0.0000 24596.2225 -37051.4710 312.5720 -61647.6935 -36879.2303 308.2135 164.6177 196.3114 351060.6038 0.1990 0.5845 LDB: ============= START OF LOAD BALANCING ============== 99189.5 LDB: ============== END OF LOAD BALANCING =============== 99189.5 LDB: =============== DONE WITH MIGRATION ================ 99189.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99189.9 LDB: Largest compute 3083 load 0.044776 is 13.6% of average load 0.328759 LDB: Average compute 0.011237 is 3.4% of average load 0.328759 LDB: TIME 99189.9 LOAD: AVG 0.328759 MAX 0.352346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99189.9 LOAD: AVG 0.328759 MAX 0.352346 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99189.9 LOAD: AVG 0.328759 MAX 0.346226 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99189.9 LDB: =============== DONE WITH MIGRATION ================ 99189.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49385000 WRITING COORDINATES TO RESTART FILE AT STEP 49385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49385000 -69.4827 -133.149 88.545 -133.149 -748.875 -108.737 88.545 -108.737 -233.06 GPRESSURE: 49385000 -98.42 -225.197 15.4985 -123.304 -674.039 -131.724 126.384 117.197 -203.41 PRESSAVG: 49385000 3.74729 -31.6893 26.905 -31.6893 2.7633 3.777 26.905 3.777 -18.5878 GPRESSAVG: 49385000 4.70456 -33.6305 28.0249 -32.961 1.91339 3.9784 26.2611 3.22924 -18.7512 TIMING: 49385000 CPU: 99188, 0.00928523/step Wall: 99188, 0.00928523/step, 1.58623 hours remaining, 3951.109375 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: 49385000 1905.6426 10346.0821 6842.0280 83.6638 -81374.3930 566.5156 0.0000 0.0000 24417.8889 -37212.5719 310.3057 -61630.4608 -37030.4019 309.3980 -350.4725 -325.2897 351161.2118 -4.0258 -4.0444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49385000 PRESSURE: 49385500 -99.9908 -10.0544 -14.45 -10.0544 394.061 -93.2742 -14.45 -93.2742 575.732 GPRESSURE: 49385500 11.7578 -204.801 63.992 -6.91989 330.731 -89.5775 -77.1861 -245.938 578.738 PRESSAVG: 49385500 28.9719 -18.9718 -5.94889 -18.9718 -7.57846 14.4941 -5.94889 14.4941 -3.59551 GPRESSAVG: 49385500 28.7611 -17.5589 -3.91308 -17.9468 -8.76242 15.1317 -5.69092 14.7837 -2.95335 TIMING: 49385500 CPU: 99192.6, 0.00926088/step Wall: 99192.6, 0.00926088/step, 1.58078 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49385500 1890.6477 10374.3696 6841.0705 102.3824 -81570.7276 926.3111 0.0000 0.0000 24417.3106 -37018.6357 310.2984 -61435.9463 -36839.3239 309.9769 289.9339 307.0757 350896.1252 5.9326 5.6818 PRESSURE: 49386000 103.475 121.06 -100.97 121.06 323.365 -22.3005 -100.97 -22.3005 350.133 GPRESSURE: 49386000 137.76 -114.795 32.9721 23.5351 287.613 -99.0959 -162.371 61.6497 417.444 PRESSAVG: 49386000 -47.2747 -68.3184 3.70682 -68.3184 45.3089 20.3736 3.70682 20.3736 -14.1238 GPRESSAVG: 49386000 -46.4576 -67.6062 4.76536 -67.7068 47.0202 18.9332 2.10365 21.7471 -14.5288 TIMING: 49386000 CPU: 99197.3, 0.00927703/step Wall: 99197.3, 0.00927703/step, 1.58225 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49386000 1882.1498 10440.4446 6830.2788 77.1572 -81123.0517 630.6923 0.0000 0.0000 24450.4841 -36811.8449 310.7199 -61262.3290 -36635.0705 311.3259 258.9914 280.9390 350504.6254 -5.3632 -4.6554 PRESSURE: 49386500 -106.434 42.2019 -588.272 42.2019 526.649 124.989 -588.272 124.989 355.482 GPRESSURE: 49386500 106.789 -89.2962 -498.204 307.78 326.553 41.9771 -515.097 84.4858 326.431 PRESSAVG: 49386500 50.3158 -35.3154 -18.7514 -35.3154 -39.8811 -22.0002 -18.7514 -22.0002 29.5014 GPRESSAVG: 49386500 50.831 -35.486 -19.8616 -33.3524 -40.0508 -23.6857 -17.502 -22.3545 29.2853 TIMING: 49386500 CPU: 99201.9, 0.00921752/step Wall: 99201.9, 0.00921752/step, 1.57082 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49386500 1901.4630 10496.9684 6908.5091 82.3485 -81470.8796 667.4646 0.0000 0.0000 24505.2719 -36908.8541 311.4162 -61414.1259 -36732.7726 311.1140 258.5654 253.2576 348390.5394 13.3120 13.3552 LDB: ============= START OF LOAD BALANCING ============== 99204.3 LDB: ============== END OF LOAD BALANCING =============== 99204.3 LDB: =============== DONE WITH MIGRATION ================ 99204.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99204.7 LDB: Largest compute 454 load 0.043328 is 13.1% of average load 0.329986 LDB: Average compute 0.011270 is 3.4% of average load 0.329986 LDB: TIME 99204.7 LOAD: AVG 0.329986 MAX 0.353438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99204.7 LOAD: AVG 0.329986 MAX 0.353438 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99204.7 LOAD: AVG 0.329986 MAX 0.347789 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99204.7 LDB: =============== DONE WITH MIGRATION ================ 99204.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49387000 187.608 291.503 98.6898 291.503 -38.4032 -78.8137 98.6898 -78.8137 -1054.39 GPRESSURE: 49387000 193.605 309.585 20.4496 168.03 -80.0498 -128.114 -53.1123 -142.964 -985.819 PRESSAVG: 49387000 -3.21166 37.176 0.277645 37.176 23.5551 -27.9496 0.277645 -27.9496 8.07027 GPRESSAVG: 49387000 -5.13769 37.2395 0.37537 36.1303 23.5968 -27.6267 -1.75844 -29.4142 5.86139 TIMING: 49387000 CPU: 99206.5, 0.0092077/step Wall: 99206.5, 0.0092077/step, 1.56787 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49387000 1902.3965 10646.4967 6872.4433 88.1595 -81488.8429 510.0441 0.0000 0.0000 24408.9179 -37060.3847 310.1917 -61469.3027 -36876.0898 311.9801 -301.7271 -290.7545 349409.3481 9.4712 8.1068 PRESSURE: 49387500 191.475 214.266 -339.383 214.266 231.478 -60.0254 -339.383 -60.0254 209.465 GPRESSURE: 49387500 250.441 174.582 -439.213 -8.22742 297.666 -41.714 -102.661 -156.024 110.46 PRESSAVG: 49387500 -7.70469 33.3286 -25.3766 33.3286 11.0132 14.4318 -25.3766 14.4318 -2.9696 GPRESSAVG: 49387500 -9.04031 35.1401 -23.6013 31.466 11.7862 15.1604 -23.6967 14.4409 -3.78641 TIMING: 49387500 CPU: 99211.1, 0.00927546/step Wall: 99211.1, 0.00927546/step, 1.57812 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49387500 1963.4467 10534.4718 6819.5036 94.8879 -81339.5782 516.5358 0.0000 0.0000 24526.1470 -36884.5853 311.6815 -61410.7323 -36703.8895 312.4366 210.8061 219.5222 348669.0386 0.1130 -0.3468 PRESSURE: 49388000 -405.562 166.973 299.007 166.973 25.8995 -212.533 299.007 -212.533 -246.922 GPRESSURE: 49388000 -280.156 77.2554 226.453 349.716 28.5752 -117.773 378.536 73.4493 -316.03 PRESSAVG: 49388000 -87.1872 25.2408 -64.2525 25.2408 38.732 27.6931 -64.2525 27.6931 5.38384 GPRESSAVG: 49388000 -85.3199 24.2769 -64.3858 27.6762 36.0898 26.3522 -65.2281 26.4709 4.20704 TIMING: 49388000 CPU: 99215.8, 0.00935111/step Wall: 99215.8, 0.00935111/step, 1.58969 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49388000 1887.3228 10412.1357 6886.7174 96.6971 -81155.2452 513.7431 0.0000 0.0000 24576.3140 -36782.3150 312.3190 -61358.6290 -36604.3512 311.0700 -208.8615 -189.2037 350994.6902 -14.3571 -15.0077 LDB: ============= START OF LOAD BALANCING ============== 99219.2 LDB: ============== END OF LOAD BALANCING =============== 99219.2 LDB: =============== DONE WITH MIGRATION ================ 99219.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99219.5 LDB: Largest compute 3083 load 0.045089 is 13.7% of average load 0.328390 LDB: Average compute 0.011188 is 3.4% of average load 0.328390 LDB: TIME 99219.5 LOAD: AVG 0.32839 MAX 0.351291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99219.5 LOAD: AVG 0.32839 MAX 0.351291 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99219.5 LOAD: AVG 0.32839 MAX 0.346138 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99219.5 LDB: =============== DONE WITH MIGRATION ================ 99219.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49388500 -663.176 -184.662 -91.7659 -184.662 -95.099 398.922 -91.7659 398.922 -772.793 GPRESSURE: 49388500 -702.049 -244.306 -17.9676 -103.443 -0.246992 318.679 109.432 212.769 -758.024 PRESSAVG: 49388500 45.6369 58.541 13.3969 58.541 -26.5331 54.3742 13.3969 54.3742 -13.1501 GPRESSAVG: 49388500 45.2713 57.3852 12.5939 58.5418 -25.9639 55.221 12.6362 53.506 -11.3861 TIMING: 49388500 CPU: 99220.4, 0.00926094/step Wall: 99220.4, 0.00926094/step, 1.57307 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49388500 1918.7165 10422.7820 6878.7262 89.2236 -81239.2017 457.9176 0.0000 0.0000 24293.2781 -37178.5577 308.7221 -61471.8359 -36999.4141 311.3967 -510.3559 -486.7733 350716.3954 1.9846 2.6404 PRESSURE: 49389000 99.2684 -82.7825 125.609 -82.7825 439.665 16.0669 125.609 16.0669 157.356 GPRESSURE: 49389000 101.917 29.0067 125.146 -59.761 488.496 41.1008 204.621 21.4455 169.307 PRESSAVG: 49389000 -50.0372 5.41702 -15.6569 5.41702 68.187 -13.2976 -15.6569 -13.2976 -2.14384 GPRESSAVG: 49389000 -50.9275 7.61092 -13.8944 6.24772 69.0475 -12.1111 -15.6682 -10.8082 -3.81004 TIMING: 49389000 CPU: 99225, 0.00923809/step Wall: 99225, 0.00923809/step, 1.56791 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49389000 1901.5460 10430.1869 6860.8956 94.8313 -81589.8576 805.8302 0.0000 0.0000 24259.3776 -37237.1900 308.2913 -61496.5676 -37063.8084 309.1737 232.0965 253.2400 351428.3820 5.3353 4.7700 PRESSURE: 49389500 -386.473 -35.7494 -210.873 -35.7494 -124.495 128.563 -210.873 128.563 -73.3712 GPRESSURE: 49389500 -239.057 -48.0599 -232.024 87.7687 -20.1427 102.116 -102.992 15.6703 -181.491 PRESSAVG: 49389500 -2.16711 -8.29275 -3.13845 -8.29275 15.8923 8.53852 -3.13845 8.53852 28.6463 GPRESSAVG: 49389500 -2.57557 -8.86896 -4.94917 -7.89886 17.4939 7.14623 -2.89483 6.45453 29.507 TIMING: 49389500 CPU: 99229.7, 0.00929344/step Wall: 99229.7, 0.00929344/step, 1.57601 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49389500 1907.8934 10384.4996 6889.6946 96.9603 -81412.8706 452.0477 0.0000 0.0000 24457.3008 -37224.4741 310.8066 -61681.7749 -37049.6864 308.8085 -194.7795 -146.8970 352153.2687 14.1238 14.8084 LDB: ============= START OF LOAD BALANCING ============== 99234 LDB: ============== END OF LOAD BALANCING =============== 99234 LDB: =============== DONE WITH MIGRATION ================ 99234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99234.4 LDB: Largest compute 732 load 0.042034 is 12.8% of average load 0.327705 LDB: Average compute 0.011178 is 3.4% of average load 0.327705 LDB: TIME 99234.4 LOAD: AVG 0.327705 MAX 0.370971 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99234.4 LOAD: AVG 0.327705 MAX 0.370971 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99234.4 LOAD: AVG 0.327705 MAX 0.344887 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99234.4 LDB: =============== DONE WITH MIGRATION ================ 99234.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49390000 -70.5814 -82.2181 318.392 -82.2181 -147.868 419.959 318.392 419.959 -476.682 GPRESSURE: 49390000 -20.5875 -101.529 463.501 -215.787 -170.885 137.853 120.918 469.447 -431.598 PRESSAVG: 49390000 -41.7035 4.3655 -5.08699 4.3655 1.42312 -13.8227 -5.08699 -13.8227 -37.3156 GPRESSAVG: 49390000 -41.3816 4.11558 -4.88254 5.6052 0.219416 -13.1256 -5.95685 -15.938 -37.8482 TIMING: 49390000 CPU: 99234.4, 0.0093698/step Wall: 99234.4, 0.0093698/step, 1.58766 hours remaining, 3951.109375 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: 49390000 1919.2460 10434.8791 6841.7995 89.4643 -81044.9160 483.8648 0.0000 0.0000 24265.7382 -37009.9241 308.3722 -61275.6623 -36833.2212 309.5345 -231.7104 -207.6900 350682.0406 -25.8653 -26.3368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49390000 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: 49390500 542.404 -30.2079 -174.661 -30.2079 173.516 254.87 -174.661 254.87 -246.131 GPRESSURE: 49390500 605.9 -36.4006 -260.583 -50.746 138.319 168.164 -324.301 166.476 -152.93 PRESSAVG: 49390500 -1.51173 -38.3781 -9.82218 -38.3781 -22.4082 19.8586 -9.82218 19.8586 -11.632 GPRESSAVG: 49390500 -0.783623 -35.9835 -9.71336 -38.6051 -21.7699 18.8848 -8.11087 19.4567 -12.0095 TIMING: 49390500 CPU: 99239, 0.00932123/step Wall: 99239, 0.00932123/step, 1.57814 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49390500 1959.0526 10515.3187 6855.0917 102.0890 -81291.3369 637.2174 0.0000 0.0000 24588.6211 -36633.9463 312.4754 -61222.5674 -36463.9848 310.9390 156.5962 197.0962 351067.9605 -11.8506 -11.5210 PRESSURE: 49391000 107.378 -402.686 293.294 -402.686 200.622 -39.901 293.294 -39.901 133.121 GPRESSURE: 49391000 103.022 -352.803 213.712 -178.448 68.7729 -73.8055 259.453 -0.268137 355.333 PRESSAVG: 49391000 -15.9609 7.38553 -37.9799 7.38553 54.868 1.53504 -37.9799 1.53504 -8.57322 GPRESSAVG: 49391000 -16.2332 8.87747 -37.2661 5.52609 56.0491 2.61367 -41.146 2.72327 -8.02055 TIMING: 49391000 CPU: 99243.7, 0.00931384/step Wall: 99243.7, 0.00931385/step, 1.57559 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49391000 1913.0419 10561.9935 6859.1600 96.8269 -81406.5408 729.9829 0.0000 0.0000 24281.0317 -36964.5038 308.5665 -61245.5355 -36785.8207 311.8665 147.0405 175.7092 351494.5603 10.1113 10.5985 LDB: ============= START OF LOAD BALANCING ============== 99248.9 LDB: ============== END OF LOAD BALANCING =============== 99248.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99248.9 LDB: ============= START OF LOAD BALANCING ============== 99249.3 LDB: Largest compute 732 load 0.042845 is 13.0% of average load 0.328590 LDB: Average compute 0.011235 is 3.4% of average load 0.328590 LDB: TIME 99249.3 LOAD: AVG 0.32859 MAX 0.355436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99249.3 LOAD: AVG 0.32859 MAX 0.355436 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99249.3 LOAD: AVG 0.32859 MAX 0.345429 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99249.3 LDB: =============== DONE WITH MIGRATION ================ 99249.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49391500 78.9614 -179.275 75.0275 -179.275 -601.351 -55.2851 75.0275 -55.2851 323.677 GPRESSURE: 49391500 34.0913 -140.902 76.2553 -262.624 -419.201 -69.4978 110.537 1.63214 263.217 PRESSAVG: 49391500 -17.5641 -2.91374 -4.02865 -2.91374 20.6449 59.3202 -4.02865 59.3202 -8.00044 GPRESSAVG: 49391500 -18.4576 -6.33776 -4.31983 -2.76659 21.8236 57.6955 -5.19356 61.7656 -8.83043 TIMING: 49391500 CPU: 99248.3, 0.00929688/step Wall: 99248.3, 0.00929688/step, 1.57143 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49391500 1898.0051 10463.6742 6817.1803 78.0873 -81245.0934 493.4525 0.0000 0.0000 24293.8413 -37200.8527 308.7293 -61494.6940 -37021.3026 309.7941 -66.2378 -40.6312 349648.3223 -1.6399 -1.8215 PRESSURE: 49392000 -116.748 393.983 -234.272 393.983 -287.7 125.058 -234.272 125.058 -609.376 GPRESSURE: 49392000 -68.6196 163.664 -141.685 203.352 -346.763 186.799 -86.0852 105.283 -538.643 PRESSAVG: 49392000 -29.2768 -15.7591 -31.148 -15.7591 11.7674 31.5675 -31.148 31.5675 -1.08866 GPRESSAVG: 49392000 -30.6683 -15.0225 -31.502 -16.2467 11.5038 32.1923 -32.522 30.8773 0.938333 TIMING: 49392000 CPU: 99253, 0.00930999/step Wall: 99253, 0.00930999/step, 1.57235 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49392000 1917.3606 10400.1958 6858.8072 92.0123 -81632.9134 606.3711 0.0000 0.0000 24509.1021 -37249.0642 311.4649 -61758.1663 -37070.7150 309.3710 -337.9410 -318.0084 350415.2048 -6.1993 -6.0754 PRESSURE: 49392500 -83.7152 228.469 234.981 228.469 423.095 267.963 234.981 267.963 80.6847 GPRESSURE: 49392500 -21.5238 183.29 360.446 25.3637 452.593 309.532 123.308 246.492 78.2658 PRESSAVG: 49392500 -32.2876 0.891528 -45.8511 0.891528 -5.04294 20.0739 -45.8511 20.0739 -18.0378 GPRESSAVG: 49392500 -32.6557 0.824443 -45.9148 2.14998 -4.23124 20.1776 -44.8636 21.031 -17.1881 TIMING: 49392500 CPU: 99257.7, 0.00935165/step Wall: 99257.7, 0.00935165/step, 1.57809 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49392500 1960.7191 10325.0368 6852.1491 103.8793 -81812.3029 871.1570 0.0000 0.0000 24361.7785 -37337.5831 309.5927 -61699.3616 -37157.4809 309.7759 140.0215 169.7782 349615.8960 -18.4561 -18.0250 LDB: ============= START OF LOAD BALANCING ============== 99263.8 LDB: ============== END OF LOAD BALANCING =============== 99263.8 LDB: =============== DONE WITH MIGRATION ================ 99263.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99264.2 LDB: Largest compute 3380 load 0.042439 is 12.9% of average load 0.329760 LDB: Average compute 0.011284 is 3.4% of average load 0.329760 LDB: TIME 99264.2 LOAD: AVG 0.32976 MAX 0.359944 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99264.2 LOAD: AVG 0.32976 MAX 0.359944 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99264.2 LOAD: AVG 0.32976 MAX 0.347634 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99264.2 LDB: =============== DONE WITH MIGRATION ================ 99264.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49393000 82.4555 -222.604 -311.495 -222.604 400.368 -4.20314 -311.495 -4.20314 66.4348 GPRESSURE: 49393000 89.1993 -243.359 -313.285 -155.734 483.813 76.7609 -237.462 -185.779 50.7038 PRESSAVG: 49393000 -52.6209 15.7815 -22.4662 15.7815 57.1355 56.7809 -22.4662 56.7809 -8.16297 GPRESSAVG: 49393000 -53.7844 17.5773 -20.1016 14.6318 57.0779 57.3618 -22.0821 56.9052 -10.5557 TIMING: 49393000 CPU: 99262.3, 0.00933049/step Wall: 99262.3, 0.00933049/step, 1.57322 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49393000 1881.8483 10520.7535 6865.6058 82.7251 -81694.1015 635.1089 0.0000 0.0000 24366.2035 -37341.8565 309.6489 -61708.0599 -37167.8438 309.8982 183.0862 207.9053 347800.4068 -1.2161 -2.4207 PRESSURE: 49393500 -337.193 -23.0583 -76.626 -23.0583 328.524 -163.895 -76.626 -163.895 -74.2194 GPRESSURE: 49393500 -271.022 49.7932 -77.2512 243.47 393.634 -125.612 62.6301 -182.176 -124.853 PRESSAVG: 49393500 -28.8143 85.1937 -49.6972 85.1937 69.2308 55.0061 -49.6972 55.0061 11.485 GPRESSAVG: 49393500 -29.2921 85.4989 -49.4723 85.5545 68.6034 56.0083 -50.174 55.6038 11.7753 TIMING: 49393500 CPU: 99267, 0.00930265/step Wall: 99267, 0.00930265/step, 1.56724 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49393500 1943.9350 10517.4475 6923.7466 108.3333 -81733.1022 675.9216 0.0000 0.0000 24184.6278 -37379.0905 307.3414 -61563.7184 -37207.6043 309.0349 -27.6294 -0.7467 350304.8581 17.3005 17.0289 PRESSURE: 49394000 -223.944 -78.6123 -383.668 -78.6123 17.7125 87.9059 -383.668 87.9059 400.182 GPRESSURE: 49394000 -233.283 -111.549 -171.238 -55.3664 190.414 -57.7427 -238.429 59.1414 303.005 PRESSAVG: 49394000 -43.613 0.841738 -8.94085 0.841737 81.9474 -16.9725 -8.94085 -16.9725 7.72596 GPRESSAVG: 49394000 -43.2412 0.041221 -9.28617 0.962205 81.7087 -17.8311 -7.53021 -17.0654 7.70533 TIMING: 49394000 CPU: 99271.6, 0.00931715/step Wall: 99271.6, 0.00931715/step, 1.56839 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49394000 1895.9535 10580.3292 6875.1188 94.3014 -81478.8414 536.1373 0.0000 0.0000 24453.5933 -37043.4080 310.7594 -61497.0013 -36866.5711 309.6673 64.6502 86.7121 349937.0968 15.3534 15.3910 PRESSURE: 49394500 142.263 303.241 -380.819 303.241 -625.827 364.718 -380.819 364.718 -40.0884 GPRESSURE: 49394500 223.574 114.052 -525.569 144.198 -658.485 264.198 -111.282 412.484 88.903 PRESSAVG: 49394500 30.7659 -27.8449 -18.5317 -27.8449 -50.5486 9.10385 -18.5317 9.10385 34.4634 GPRESSAVG: 49394500 31.02 -26.5621 -17.5642 -28.8898 -50.751 10.3517 -19.9604 7.89337 33.382 TIMING: 49394500 CPU: 99276.3, 0.00926119/step Wall: 99276.3, 0.00926119/step, 1.55768 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49394500 1858.2093 10554.7599 6913.6996 89.8509 -81563.1323 719.8253 0.0000 0.0000 24397.3344 -37029.4528 310.0445 -61426.7873 -36858.9654 310.7387 -174.5506 -115.3359 350963.3427 4.8936 4.5503 LDB: ============= START OF LOAD BALANCING ============== 99278.7 LDB: ============== END OF LOAD BALANCING =============== 99278.7 LDB: =============== DONE WITH MIGRATION ================ 99278.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99279.1 LDB: Largest compute 732 load 0.047076 is 14.3% of average load 0.328977 LDB: Average compute 0.011227 is 3.4% of average load 0.328977 LDB: TIME 99279.1 LOAD: AVG 0.328977 MAX 0.361645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99279.1 LOAD: AVG 0.328977 MAX 0.361645 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99279.1 LOAD: AVG 0.328977 MAX 0.346758 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99279.1 LDB: =============== DONE WITH MIGRATION ================ 99279.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49395000 WRITING COORDINATES TO RESTART FILE AT STEP 49395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49395000 -136.697 14.3625 228.448 14.3625 54.0625 186.178 228.448 186.178 -69.4836 GPRESSURE: 49395000 -69.9393 214.195 131.111 -48.4561 -80.7016 3.42979 110.572 -18.9256 -33.8291 PRESSAVG: 49395000 38.9312 7.2405 -36.717 7.24049 -28.1126 46.6614 -36.717 46.6614 10.4063 GPRESSAVG: 49395000 38.6081 3.383 -37.1356 5.39812 -27.7637 47.2081 -36.1148 44.852 9.79809 TIMING: 49395000 CPU: 99281, 0.00941142/step Wall: 99281, 0.00941142/step, 1.58164 hours remaining, 3951.109375 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: 49395000 1926.0501 10611.0183 6809.9365 78.4129 -81422.8721 670.5883 0.0000 0.0000 24398.2422 -36928.6239 310.0560 -61326.8661 -36761.7767 309.9884 -50.7061 -61.4900 350940.9682 7.0750 6.8808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49395000 PRESSURE: 49395500 97.7217 50.208 146.417 50.208 95.4864 177.412 146.417 177.412 -388.149 GPRESSURE: 49395500 263.26 168.086 59.1185 119.382 74.9097 245.904 -48.8361 -143.337 -432.907 PRESSAVG: 49395500 12.8951 45.2219 -31.7803 45.2219 48.7523 28.7382 -31.7803 28.7382 33.6406 GPRESSAVG: 49395500 12.701 45.5148 -35.1817 45.7099 50.4078 29.0074 -29.9125 28.0643 33.4038 TIMING: 49395500 CPU: 99285.6, 0.0092842/step Wall: 99285.6, 0.0092842/step, 1.55897 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49395500 1954.8999 10519.3087 6841.3702 90.1701 -81466.2841 670.5586 0.0000 0.0000 24316.3036 -37073.6731 309.0148 -61389.9767 -36898.7474 310.7386 -64.9804 -31.5790 350019.6231 31.7627 32.1709 PRESSURE: 49396000 40.5125 57.9161 -35.2191 57.9161 193.015 103.802 -35.2191 103.802 235.842 GPRESSURE: 49396000 38.777 36.467 135.139 48.757 216.293 172.761 -92.6638 34.8332 240.966 PRESSAVG: 49396000 -41.9739 26.8937 -14.3381 26.8937 37.4137 78.0682 -14.3381 78.0682 15.7136 GPRESSAVG: 49396000 -41.7466 26.5386 -12.433 27.6114 37.9449 78.3735 -16.6955 76.1548 14.3922 TIMING: 49396000 CPU: 99290.3, 0.00928378/step Wall: 99290.3, 0.00928378/step, 1.55761 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49396000 1847.7872 10461.5010 6842.7913 96.0464 -81252.4111 584.6145 0.0000 0.0000 24619.1824 -36800.4882 312.8638 -61419.6706 -36622.8086 310.6065 156.4565 165.3454 350026.2098 3.7178 3.5302 LDB: ============= START OF LOAD BALANCING ============== 99293.7 LDB: ============== END OF LOAD BALANCING =============== 99293.7 LDB: =============== DONE WITH MIGRATION ================ 99293.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99294 LDB: Largest compute 3084 load 0.043836 is 13.3% of average load 0.329814 LDB: Average compute 0.011215 is 3.4% of average load 0.329814 LDB: TIME 99294 LOAD: AVG 0.329814 MAX 0.353082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99294 LOAD: AVG 0.329814 MAX 0.353082 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99294 LOAD: AVG 0.329814 MAX 0.347711 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99294 LDB: =============== DONE WITH MIGRATION ================ 99294 Info: useSync: 1 useProxySync: 0 PRESSURE: 49396500 30.9657 110.952 -464.957 110.952 -37.9852 -211.057 -464.957 -211.057 -679.364 GPRESSURE: 49396500 40.0757 37.3666 -420.756 233.55 -28.7276 -262.745 -438.108 -337.41 -618.237 PRESSAVG: 49396500 16.9303 -28.686 -61.9799 -28.686 -4.05716 -21.3345 -61.9799 -21.3345 9.42596 GPRESSAVG: 49396500 16.2225 -26.9889 -62.6157 -28.5119 -5.29168 -20.6379 -63.0778 -20.5771 10.59 TIMING: 49396500 CPU: 99294.9, 0.00930211/step Wall: 99294.9, 0.00930211/step, 1.55939 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49396500 1885.0916 10395.3433 6879.7525 81.4777 -81170.3268 531.6742 0.0000 0.0000 24380.4324 -37016.5551 309.8297 -61396.9874 -36834.7529 311.7000 -228.7945 -202.2964 351441.8663 7.4330 7.1736 PRESSURE: 49397000 -434.539 -23.1085 -97.6029 -23.1085 33.2864 39.8902 -97.6029 39.8902 -206.97 GPRESSURE: 49397000 -545.55 98.4445 -66.0916 -77.0963 167.073 -6.05939 -90.45 7.23863 -165.867 PRESSAVG: 49397000 -13.0271 -13.8561 -23.5287 -13.8561 3.93608 1.50957 -23.5287 1.50957 11.2159 GPRESSAVG: 49397000 -13.3574 -11.9922 -22.4568 -16.118 3.53229 -0.588987 -21.6462 1.1913 11.2882 TIMING: 49397000 CPU: 99299.5, 0.00925548/step Wall: 99299.5, 0.00925548/step, 1.55029 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49397000 1954.9025 10524.8656 6905.8721 85.3661 -81504.5079 586.8834 0.0000 0.0000 24568.1812 -36878.4369 312.2156 -61446.6182 -36699.7028 310.7161 -202.7408 -181.4481 350941.5659 0.7083 0.4877 PRESSURE: 49397500 716.959 -202.766 167.229 -202.766 718.684 28.1886 167.229 28.1886 -63.7868 GPRESSURE: 49397500 730.189 -236.745 172.762 -120.466 686.459 173.444 143.43 -64.4192 31.7536 PRESSAVG: 49397500 -27.6768 -33.4867 40.3752 -33.4867 29.4384 -18.1693 40.3752 -18.1693 -1.74594 GPRESSAVG: 49397500 -25.324 -33.4567 42.6613 -32.0754 28.658 -15.9727 40.0969 -18.8907 -2.13355 TIMING: 49397500 CPU: 99304.2, 0.00930443/step Wall: 99304.2, 0.00930443/step, 1.5572 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49397500 1889.5242 10527.6258 6892.4573 80.4215 -81604.4258 786.4123 0.0000 0.0000 24480.1581 -36947.8266 311.0970 -61427.9848 -36762.9491 311.3206 457.2856 482.8006 349173.1271 0.0052 0.4002 LDB: ============= START OF LOAD BALANCING ============== 99308.5 LDB: ============== END OF LOAD BALANCING =============== 99308.5 LDB: =============== DONE WITH MIGRATION ================ 99308.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99308.9 LDB: Largest compute 454 load 0.044569 is 13.6% of average load 0.328542 LDB: Average compute 0.011222 is 3.4% of average load 0.328542 LDB: TIME 99308.9 LOAD: AVG 0.328542 MAX 0.353895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99308.9 LOAD: AVG 0.328542 MAX 0.353895 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99308.9 LOAD: AVG 0.328542 MAX 0.346217 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99308.9 LDB: =============== DONE WITH MIGRATION ================ 99308.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49398000 -451.299 165.24 111.928 165.24 -206.597 -45.2119 111.928 -45.2119 380.003 GPRESSURE: 49398000 -320.786 102.549 -81.7918 -100.345 -90.935 -111.565 132.931 -182.753 202.136 PRESSAVG: 49398000 -3.10074 -27.603 -26.4158 -27.603 -19.4756 -37.7511 -26.4158 -37.7511 29.1923 GPRESSAVG: 49398000 -3.82755 -27.4166 -26.6854 -27.6767 -18.5845 -36.6983 -25.222 -35.3178 27.4422 TIMING: 49398000 CPU: 99308.8, 0.00931242/step Wall: 99308.8, 0.00931242/step, 1.55724 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49398000 1877.8110 10384.3910 6889.1762 97.0570 -81282.2089 393.2589 0.0000 0.0000 24440.2029 -37200.3119 310.5893 -61640.5148 -37015.3602 310.1978 -92.6311 -69.8619 349981.2133 2.2053 1.6767 PRESSURE: 49398500 -538.757 68.9991 -298.102 68.9991 -523.234 -401.844 -298.102 -401.844 -385.826 GPRESSURE: 49398500 -447.12 -52.9528 -195.3 -25.7499 -612.423 -465.512 -371.998 -440.34 -340.59 PRESSAVG: 49398500 17.5179 -2.81579 36.9735 -2.81579 -3.54954 -41.5045 36.9735 -41.5045 11.8716 GPRESSAVG: 49398500 18.7541 -3.79387 39.1272 -3.94943 -2.53905 -42.1689 36.3285 -42.6944 12.4294 TIMING: 49398500 CPU: 99313.5, 0.00929258/step Wall: 99313.5, 0.00929258/step, 1.55264 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49398500 1920.6844 10430.2354 6814.9090 95.2063 -81392.5898 611.3199 0.0000 0.0000 24495.8113 -37024.4236 311.2960 -61520.2349 -36842.1906 310.1286 -482.6054 -466.7111 350813.0936 8.6133 9.5482 PRESSURE: 49399000 521.347 -109.103 -71.4694 -109.103 -211.633 141.049 -71.4694 141.049 204.908 GPRESSURE: 49399000 539.316 60.3569 16.5753 -42.2388 -160.147 104.569 159.366 250.62 222.355 PRESSAVG: 49399000 21.0566 2.21859 70.1962 2.21859 0.280574 -40.7762 70.1962 -40.7762 23.1954 GPRESSAVG: 49399000 21.649 3.78163 67.7864 1.8801 1.37562 -43.7557 70.3175 -40.1243 23.5522 TIMING: 49399000 CPU: 99318.2, 0.00933226/step Wall: 99318.2, 0.00933226/step, 1.55797 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49399000 1900.8749 10502.6933 6911.0350 99.7714 -81601.3438 714.1797 0.0000 0.0000 24560.8759 -36911.9136 312.1228 -61472.7895 -36731.6044 310.5318 171.5406 200.5083 350191.5409 14.8442 15.5256 LDB: ============= START OF LOAD BALANCING ============== 99323.4 LDB: ============== END OF LOAD BALANCING =============== 99323.4 LDB: =============== DONE WITH MIGRATION ================ 99323.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99323.8 LDB: Largest compute 3084 load 0.046772 is 14.2% of average load 0.329442 LDB: Average compute 0.011247 is 3.4% of average load 0.329442 LDB: TIME 99323.8 LOAD: AVG 0.329442 MAX 0.357878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99323.8 LOAD: AVG 0.329442 MAX 0.357878 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99323.8 LOAD: AVG 0.329442 MAX 0.346845 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99323.8 LDB: =============== DONE WITH MIGRATION ================ 99323.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49399500 -129.929 203.198 321.962 203.198 -106.891 325.208 321.962 325.208 -339.503 GPRESSURE: 49399500 -86.7626 125.388 443.844 165.221 -64.7345 210.196 353.659 160.487 -237.733 PRESSAVG: 49399500 -60.0105 2.88171 -1.82153 2.88171 31.3822 5.83142 -1.82153 5.83142 -9.65584 GPRESSAVG: 49399500 -59.8636 0.954239 1.00365 4.9529 29.6804 4.94707 -1.73596 4.9632 -8.66314 TIMING: 49399500 CPU: 99322.8, 0.0092886/step Wall: 99322.8, 0.0092886/step, 1.54939 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49399500 1933.1692 10464.1271 6884.9953 98.9798 -81097.8829 494.5820 0.0000 0.0000 24310.5767 -36911.4528 308.9420 -61222.0295 -36735.9646 311.7363 -192.1075 -129.7434 350736.6726 -12.7614 -12.9488 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 193.663 -51.3239 -324.981 -51.3239 -20.0709 431.986 -324.981 431.986 188.596 GPRESSURE: 49400000 136.961 59.9118 -240.657 -6.8224 3.81697 316.111 -304.273 454.332 197.529 PRESSAVG: 49400000 19.2345 54.3204 -13.3854 54.3204 39.3054 40 -13.3854 40 25.3533 GPRESSAVG: 49400000 17.4813 56.232 -14.676 54.466 38.9589 39.5519 -14.8354 41.228 24.8351 TIMING: 49400000 CPU: 99327.5, 0.00936367/step Wall: 99327.5, 0.00936367/step, 1.56061 hours remaining, 3951.109375 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: 49400000 1932.5881 10383.9799 6900.2062 92.6265 -81565.7597 796.7053 0.0000 0.0000 24500.7520 -36958.9016 311.3587 -61459.6537 -36776.7719 311.0602 120.7292 112.7692 350245.7197 27.9644 27.0918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49400000 PRESSURE: 49400500 -525.932 -5.31101 284.975 -5.31101 -365.367 -7.90632 284.975 -7.90632 -109.48 GPRESSURE: 49400500 -527.677 34.0497 314.733 -47.0136 -281.977 -18.3235 293.743 -24.5773 -136.604 PRESSAVG: 49400500 25.6955 76.8151 -11.8312 76.8151 57.5092 -38.4187 -11.8312 -38.4187 6.7629 GPRESSAVG: 49400500 24.8444 74.8025 -12.4118 78.1655 57.5631 -36.141 -13.6788 -37.0742 8.37397 TIMING: 49400500 CPU: 99332.1, 0.00927444/step Wall: 99332.1, 0.00927444/step, 1.54445 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49400500 1901.8283 10335.0296 6873.9409 90.9717 -81178.0208 394.5078 0.0000 0.0000 24674.3558 -36907.3867 313.5649 -61581.7426 -36718.1293 310.8079 -333.5931 -315.4191 350381.7375 29.9892 30.2605 LDB: ============= START OF LOAD BALANCING ============== 99338.3 LDB: ============== END OF LOAD BALANCING =============== 99338.3 LDB: =============== DONE WITH MIGRATION ================ 99338.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99338.7 LDB: Largest compute 454 load 0.043859 is 13.3% of average load 0.328658 LDB: Average compute 0.011234 is 3.4% of average load 0.328658 LDB: TIME 99338.7 LOAD: AVG 0.328658 MAX 0.351772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99338.7 LOAD: AVG 0.328658 MAX 0.351772 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99338.7 LOAD: AVG 0.328658 MAX 0.345889 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99338.7 LDB: =============== DONE WITH MIGRATION ================ 99338.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49401000 341.26 -62.6749 -107.829 -62.6749 -5.56248 69.3451 -107.829 69.3451 338.295 GPRESSURE: 49401000 236.437 157.34 62.0901 -167.316 45.2468 55.2951 -109.213 -19.2971 344.236 PRESSAVG: 49401000 -44.658 0.225104 -46.9101 0.225104 -23.2382 -32.2253 -46.9101 -32.2253 27.7264 GPRESSAVG: 49401000 -44.6777 2.21265 -48.066 -1.23119 -24.971 -33.3166 -45.5061 -32.2815 27.6482 TIMING: 49401000 CPU: 99336.8, 0.00927856/step Wall: 99336.8, 0.00927856/step, 1.54385 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49401000 1962.1433 10613.3914 6904.2852 86.4514 -81587.3291 722.9335 0.0000 0.0000 24288.0442 -37010.0800 308.6556 -61298.1242 -36839.4806 310.9483 224.6640 208.6398 350510.4251 -13.3899 -14.0001 PRESSURE: 49401500 -81.1833 86.6881 -132.789 86.6881 -429.292 85.2157 -132.789 85.2157 -42.7973 GPRESSURE: 49401500 12.0803 118.25 -46.1253 24.2219 -355.266 -51.4806 -222.694 76.9391 -197.604 PRESSAVG: 49401500 -20.6256 40.79 22.9895 40.79 34.1611 -21.8604 22.9895 -21.8604 4.17428 GPRESSAVG: 49401500 -20.857 39.1685 25.9411 40.7089 34.4498 -20.3193 20.9636 -22.1204 2.95035 TIMING: 49401500 CPU: 99341.4, 0.00924201/step Wall: 99341.4, 0.00924202/step, 1.53649 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49401500 1925.3289 10473.6081 6843.8149 95.6848 -81414.2621 497.3555 0.0000 0.0000 24421.6385 -37156.8315 310.3534 -61578.4699 -36974.4885 310.5853 -184.4241 -180.2632 350327.5793 5.9033 5.5144 PRESSURE: 49402000 190.496 -452.317 -112.259 -452.317 -290.96 250.776 -112.259 250.776 -148.605 GPRESSURE: 49402000 8.54122 -362.766 -114.46 -305.644 -107.019 187.334 -124.524 316.665 -9.46373 PRESSAVG: 49402000 -21.3014 6.88498 -39.3428 6.88498 14.1136 -6.15769 -39.3428 -6.15769 22.6931 GPRESSAVG: 49402000 -21.1546 8.24398 -42.2937 8.33772 13.9497 -6.34352 -38.9538 -5.37563 23.0127 TIMING: 49402000 CPU: 99346, 0.00926456/step Wall: 99346, 0.00926456/step, 1.53895 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49402000 1912.2224 10508.4930 6877.5248 110.2856 -81271.2600 434.3927 0.0000 0.0000 24325.6122 -37102.7293 309.1330 -61428.3415 -36928.3139 310.7544 -83.0231 -35.9806 350506.6713 5.1684 5.2693 PRESSURE: 49402500 -343.812 -170.679 92.9531 -170.679 -162.07 90.4284 92.9531 90.4284 -275.946 GPRESSURE: 49402500 -315.978 -183.01 35.4262 -181.081 -149.377 35.2624 71.7737 214.408 -272.87 PRESSAVG: 49402500 31.4298 -21.2145 19.0591 -21.2145 -7.6353 24.891 19.0591 24.891 6.63732 GPRESSAVG: 49402500 32.758 -22.9982 19.4517 -20.9707 -8.03623 23.8683 19.7423 23.4003 8.12586 TIMING: 49402500 CPU: 99350.6, 0.0092706/step Wall: 99350.6, 0.00927059/step, 1.53866 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49402500 1946.7072 10476.4848 6905.6258 84.6070 -81309.7382 552.1248 0.0000 0.0000 24460.6480 -36883.5406 310.8491 -61344.1886 -36709.4125 311.3844 -260.6094 -246.0751 350788.5468 10.1439 10.9492 LDB: ============= START OF LOAD BALANCING ============== 99353.1 LDB: ============== END OF LOAD BALANCING =============== 99353.1 LDB: =============== DONE WITH MIGRATION ================ 99353.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99353.5 LDB: Largest compute 3084 load 0.045221 is 13.7% of average load 0.329026 LDB: Average compute 0.011218 is 3.4% of average load 0.329026 LDB: TIME 99353.5 LOAD: AVG 0.329026 MAX 0.361513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99353.5 LOAD: AVG 0.329026 MAX 0.361513 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99353.5 LOAD: AVG 0.329026 MAX 0.346899 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99353.5 LDB: =============== DONE WITH MIGRATION ================ 99353.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49403000 -273.73 -397.528 60.9167 -397.528 -290.122 -66.2535 60.9167 -66.2535 254.097 GPRESSURE: 49403000 -275.533 -274.72 66.0275 -304.895 -102.391 -139.509 121.066 -123.563 103.297 PRESSAVG: 49403000 18.455 10.5321 -28.3299 10.5321 30.6386 -15.016 -28.3299 -15.016 1.93978 GPRESSAVG: 49403000 16.9854 10.7273 -25.599 11.2028 30.8823 -15.1195 -26.8049 -15.2585 3.39063 TIMING: 49403000 CPU: 99355.3, 0.00926172/step Wall: 99355.3, 0.00926172/step, 1.5359 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49403000 1899.9669 10296.7716 6872.4760 90.7603 -81315.1783 560.3061 0.0000 0.0000 24340.1818 -37254.7156 309.3182 -61594.8974 -37076.4928 310.4823 -103.2515 -91.5424 348850.5732 17.0111 17.0861 PRESSURE: 49403500 -302.688 114.234 -146.972 114.234 1.73563 -42.6979 -146.972 -42.6979 25.8565 GPRESSURE: 49403500 -211.065 273.631 -251.34 86.7751 -13.3865 124.653 148.939 -166.784 33.2159 PRESSAVG: 49403500 -41.2284 -31.7924 -13.5261 -31.7924 24.9263 50.085 -13.5261 50.085 9.22262 GPRESSAVG: 49403500 -42.1813 -32.7188 -12.1936 -32.5736 25.1576 49.8782 -11.5125 47.9792 8.73007 TIMING: 49403500 CPU: 99360, 0.00934542/step Wall: 99360, 0.00934542/step, 1.54848 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49403500 1889.9765 10415.1018 6858.5440 100.1696 -81322.0016 544.6227 0.0000 0.0000 24389.7265 -37123.8607 309.9478 -61513.5871 -36941.0703 309.0773 -91.6985 -63.7452 349443.5350 -2.3598 -2.7646 PRESSURE: 49404000 604.646 -40.3617 -19.7448 -40.3617 431.106 -231.013 -19.7448 -231.013 274.144 GPRESSURE: 49404000 626.09 -108.975 34.7826 -17.6571 456.734 -64.6326 -40.8801 -326.851 252.825 PRESSAVG: 49404000 -22.4848 -10.5437 -41.5096 -10.5437 18.8114 1.05083 -41.5096 1.05083 -19.9503 GPRESSAVG: 49404000 -22.4893 -9.66995 -41.9404 -11.2828 19.1375 1.84231 -41.3654 -1.42165 -20.723 TIMING: 49404000 CPU: 99364.6, 0.00929511/step Wall: 99364.6, 0.00929511/step, 1.53886 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49404000 1954.0117 10419.6682 6907.8812 87.6431 -81453.6533 479.2127 0.0000 0.0000 24439.0102 -37166.2263 310.5741 -61605.2365 -36988.4568 309.5859 436.6322 445.2163 350573.5282 -7.8746 -8.0249 LDB: ============= START OF LOAD BALANCING ============== 99368 LDB: ============== END OF LOAD BALANCING =============== 99368 LDB: =============== DONE WITH MIGRATION ================ 99368 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99368.4 LDB: Largest compute 3083 load 0.045687 is 13.9% of average load 0.329671 LDB: Average compute 0.011250 is 3.4% of average load 0.329671 LDB: TIME 99368.4 LOAD: AVG 0.329671 MAX 0.355861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99368.4 LOAD: AVG 0.329671 MAX 0.355861 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99368.4 LOAD: AVG 0.329671 MAX 0.347435 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99368.4 LDB: =============== DONE WITH MIGRATION ================ 99368.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49404500 126.649 -126.428 59.5907 -126.428 212.009 222.337 59.5907 222.337 -97.5176 GPRESSURE: 49404500 166.444 -105.009 213.269 -144.145 141.63 154.186 252.139 137.978 -12.4573 PRESSAVG: 49404500 -4.08002 -47.0075 1.78899 -47.0075 5.12251 1.83884 1.789 1.83884 18.0245 GPRESSAVG: 49404500 -6.09035 -48.0371 2.85159 -48.2562 5.69139 0.490652 1.28569 2.18933 19.7509 TIMING: 49404500 CPU: 99369.2, 0.00928977/step Wall: 99369.2, 0.00928977/step, 1.53668 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49404500 1874.7354 10384.7310 6914.9878 95.8794 -81656.9213 692.1316 0.0000 0.0000 24510.2122 -37184.2439 311.4790 -61694.4561 -37008.5279 310.1691 80.3801 98.5390 348298.9929 6.3557 6.4506 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 283.325 166.18 22.6899 166.18 354.917 -339.797 22.6899 -339.797 39.9919 GPRESSURE: 49405000 309.958 51.6506 -57.1821 69.7179 349.053 -181.432 71.2718 -370.769 45.6331 PRESSAVG: 49405000 78.0077 -10.228 34.6599 -10.228 -28.099 41.407 34.6599 41.407 -5.98911 GPRESSAVG: 49405000 77.1527 -12.0019 33.6965 -8.61266 -30.3815 42.4067 36.4741 40.9211 -5.94611 TIMING: 49405000 CPU: 99373.9, 0.00932024/step Wall: 99373.9, 0.00932024/step, 1.54043 hours remaining, 3951.109375 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: 49405000 1847.7186 10508.9556 6933.7088 100.2674 -81564.5055 560.4103 0.0000 0.0000 24306.1115 -37307.3334 308.8852 -61613.4449 -37137.6495 310.0427 226.0779 234.8813 350131.9888 14.6399 13.6083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49405000 PRESSURE: 49405500 172.339 183.858 103.057 183.858 154.132 -103.725 103.057 -103.725 210.873 GPRESSURE: 49405500 301.988 107.335 96.5674 140.451 125.599 -238.407 -132.28 -70.0861 179.795 PRESSAVG: 49405500 11.5954 -11.4533 -71.0907 -11.4533 -54.5091 29.7542 -71.0907 29.7542 4.02281 GPRESSAVG: 49405500 12.021 -12.1822 -72.2477 -12.723 -53.2667 29.2958 -70.6251 31.746 3.28989 TIMING: 49405500 CPU: 99378.6, 0.00930691/step Wall: 99378.6, 0.00930691/step, 1.53693 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49405500 1874.2387 10350.4933 6909.0099 92.8455 -81412.9962 663.6642 0.0000 0.0000 24387.3811 -37135.3636 309.9180 -61522.7446 -36948.3531 309.3838 179.1147 202.4609 350292.7060 -12.9636 -12.6519 LDB: ============= START OF LOAD BALANCING ============== 99382.9 LDB: ============== END OF LOAD BALANCING =============== 99382.9 LDB: =============== DONE WITH MIGRATION ================ 99382.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99383.3 LDB: Largest compute 3084 load 0.046315 is 14.1% of average load 0.328347 LDB: Average compute 0.011201 is 3.4% of average load 0.328347 LDB: TIME 99383.3 LOAD: AVG 0.328347 MAX 0.355367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99383.3 LOAD: AVG 0.328347 MAX 0.355367 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99383.3 LOAD: AVG 0.328347 MAX 0.34581 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99383.3 LDB: =============== DONE WITH MIGRATION ================ 99383.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49406000 213.851 -259.381 276.17 -259.381 188.459 -57.5348 276.17 -57.5348 148.448 GPRESSURE: 49406000 403.24 -262.967 355.37 -176.34 125.596 -127.842 19.3483 17.2564 78.8202 PRESSAVG: 49406000 11.7132 21.9046 8.64905 21.9046 36.8408 49.7996 8.64905 49.7996 -13.0108 GPRESSAVG: 49406000 11.9501 22.1833 10.2121 23.3044 38.2257 49.4398 6.65143 50.2647 -13.4599 TIMING: 49406000 CPU: 99383.2, 0.00931832/step Wall: 99383.2, 0.00931832/step, 1.53752 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49406000 1909.5217 10444.2130 6863.5428 88.9130 -81482.5937 707.1010 0.0000 0.0000 24474.0276 -36995.2745 311.0191 -61469.3021 -36815.9943 310.6143 183.5863 202.5521 350362.5992 11.8478 12.2387 PRESSURE: 49406500 6.11674 -314.077 153.496 -314.077 508.321 -146.247 153.496 -146.247 419.757 GPRESSURE: 49406500 196.884 -300.875 77.5498 -255.811 383.867 -77.7777 296.813 -355.289 380.104 PRESSAVG: 49406500 44.4137 -5.7537 -16.1126 -5.7537 -32.3018 17.6479 -16.1126 17.6479 -21.5095 GPRESSAVG: 49406500 44.5837 -6.64202 -16.8442 -3.75482 -32.3728 16.8985 -15.7129 16.6914 -22.3036 TIMING: 49406500 CPU: 99387.9, 0.00927236/step Wall: 99387.9, 0.00927236/step, 1.52865 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49406500 1849.0945 10362.2102 6856.1440 93.2546 -81135.7279 446.3442 0.0000 0.0000 24365.6340 -37163.0464 309.6416 -61528.6804 -36985.7348 310.1764 311.3982 320.2849 351088.0041 -3.1325 -3.3642 PRESSURE: 49407000 -261.795 271.453 -33.7224 271.453 -125.55 -87.067 -33.7224 -87.067 460.49 GPRESSURE: 49407000 -103.692 376.98 -23.5899 148.549 -199.114 -99.3935 94.7941 41.5782 372.264 PRESSAVG: 49407000 7.15649 25.2534 -0.847385 25.2534 -20.4928 -41.0557 -0.847385 -41.0557 0.388634 GPRESSAVG: 49407000 7.41287 25.9455 -1.6492 23.9879 -19.8354 -41.8953 0.483649 -39.2863 -0.657678 TIMING: 49407000 CPU: 99392.5, 0.00921965/step Wall: 99392.5, 0.00921965/step, 1.51868 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49407000 1872.8981 10436.4289 6853.1073 91.6077 -81330.6596 568.4182 0.0000 0.0000 24370.8143 -37137.3852 309.7075 -61508.1995 -36965.5862 309.7124 24.3816 23.1525 348922.6969 -4.3159 -4.3601 LDB: ============= START OF LOAD BALANCING ============== 99397.7 LDB: ============== END OF LOAD BALANCING =============== 99397.7 LDB: =============== DONE WITH MIGRATION ================ 99397.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99398.1 LDB: Largest compute 454 load 0.045123 is 13.6% of average load 0.330795 LDB: Average compute 0.011264 is 3.4% of average load 0.330795 LDB: TIME 99398.1 LOAD: AVG 0.330795 MAX 0.355814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99398.1 LOAD: AVG 0.330795 MAX 0.355814 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99398.1 LOAD: AVG 0.330795 MAX 0.348789 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99398.1 LDB: =============== DONE WITH MIGRATION ================ 99398.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49407500 189.281 124.27 -84.7523 124.27 117.746 -547.903 -84.7523 -547.903 136.585 GPRESSURE: 49407500 248.005 66.8396 -170.979 124.446 92.0274 -446.921 -111.205 -666.786 175.32 PRESSAVG: 49407500 44.1416 16.1965 -3.94977 16.1965 -8.55082 -1.20366 -3.94977 -1.20366 -13.0721 GPRESSAVG: 49407500 44.8106 12.9954 -5.34246 17.6161 -7.25678 -0.760285 -6.7254 -2.73217 -12.6625 TIMING: 49407500 CPU: 99397.1, 0.00930746/step Wall: 99397.1, 0.00930746/step, 1.53185 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49407500 1889.7999 10318.4669 6906.4981 93.2568 -81467.3901 728.3690 0.0000 0.0000 24253.0257 -37277.9737 308.2106 -61530.9994 -37102.2433 309.5925 147.8707 171.7841 348452.6578 7.5062 8.2971 PRESSURE: 49408000 -345.942 -89.0728 -6.37241 -89.0728 -654.945 80.619 -6.37241 80.619 200.463 GPRESSURE: 49408000 -528.692 -2.68969 -43.0565 17.245 -448.18 -24.6284 229.838 13.5157 229.227 PRESSAVG: 49408000 -71.1167 -12.2217 -49.0039 -12.2217 -50.1602 -39.4933 -49.0039 -39.4933 -26.094 GPRESSAVG: 49408000 -70.1613 -11.1108 -47.3313 -12.3046 -49.9447 -39.6269 -46.8076 -38.1676 -25.8572 TIMING: 49408000 CPU: 99401.7, 0.00926386/step Wall: 99401.7, 0.00926386/step, 1.52339 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49408000 1888.4091 10420.9169 6824.4383 84.6769 -81175.6951 329.7916 0.0000 0.0000 24390.5315 -37236.9308 309.9580 -61627.4623 -37057.0283 309.8638 -266.8077 -249.2150 350682.4031 -49.1236 -48.6544 PRESSURE: 49408500 270.085 -112.634 173.198 -112.634 -15.1895 66.9714 173.198 66.9714 -612.611 GPRESSURE: 49408500 269.747 120.891 -15.4341 -264.844 42.8173 -5.45925 17.7512 228.041 -557.204 PRESSAVG: 49408500 0.81531 35.5445 -17.1092 35.5445 18.9488 -60.2827 -17.1092 -60.2827 21.5925 GPRESSAVG: 49408500 1.5122 36.9026 -19.702 34.2085 17.2598 -60.1098 -18.0063 -59.6366 22.7576 TIMING: 49408500 CPU: 99406.4, 0.00925531/step Wall: 99406.4, 0.00925531/step, 1.5207 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49408500 1886.9295 10444.2288 6879.7796 91.2435 -81348.2330 580.3077 0.0000 0.0000 24490.3041 -36975.4398 311.2260 -61465.7439 -36802.0700 310.2434 -119.2387 -81.5468 350188.7866 13.7855 13.8432 LDB: ============= START OF LOAD BALANCING ============== 99412.5 LDB: ============== END OF LOAD BALANCING =============== 99412.5 LDB: =============== DONE WITH MIGRATION ================ 99412.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99412.9 LDB: Largest compute 3083 load 0.043996 is 13.3% of average load 0.329566 LDB: Average compute 0.011210 is 3.4% of average load 0.329566 LDB: TIME 99412.9 LOAD: AVG 0.329566 MAX 0.353303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99412.9 LOAD: AVG 0.329566 MAX 0.353303 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99412.9 LOAD: AVG 0.329566 MAX 0.347423 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99412.9 LDB: =============== DONE WITH MIGRATION ================ 99412.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49409000 -131.202 -225.999 -210.655 -225.999 -171.772 -160.53 -210.655 -160.53 299.271 GPRESSURE: 49409000 -39.6368 -185.724 -184.528 -225.384 -232.382 -380.558 -242.165 -43.0738 254.349 PRESSAVG: 49409000 -13.6985 43.3997 -83.3546 43.3997 -35.522 -19.4482 -83.3546 -19.4482 17.452 GPRESSAVG: 49409000 -13.8431 43.9846 -82.3082 43.2643 -36.497 -18.3903 -82.8582 -20.0494 16.7403 TIMING: 49409000 CPU: 99411, 0.00927761/step Wall: 99411, 0.00927761/step, 1.52307 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49409000 1960.6396 10429.2368 6904.0611 91.2992 -81577.8462 691.4347 0.0000 0.0000 24433.2727 -37067.9021 310.5012 -61501.1748 -36889.0729 310.9760 -1.2342 -5.8898 350094.2980 -10.5895 -11.1999 PRESSURE: 49409500 -591.461 -55.6292 20.6232 -55.6292 -447.248 -118.702 20.6232 -118.702 -256.81 GPRESSURE: 49409500 -525.956 -32.448 7.7476 -136.838 -481.377 -128.917 97.355 -91.0302 -276.2 PRESSAVG: 49409500 -32.4725 69.5239 -56.9969 69.5239 28.4416 39.0649 -56.9969 39.0649 26.3158 GPRESSAVG: 49409500 -33.6368 68.6846 -60.1637 71.0139 27.2205 38.7522 -56.4163 36.2557 27.8528 TIMING: 49409500 CPU: 99415.6, 0.00921739/step Wall: 99415.6, 0.00921739/step, 1.51191 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49409500 1970.5543 10374.5469 6888.7352 94.8551 -81481.0785 508.1299 0.0000 0.0000 24210.3046 -37433.9525 307.6677 -61644.2571 -37262.1826 309.4975 -431.8397 -427.8442 349570.0334 7.4283 7.1455 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 239.892 -5.29359 -182.981 -5.29359 218.474 -281.728 -182.981 -281.728 769.537 GPRESSURE: 49410000 233.579 -184.772 -257.021 136.217 257.742 -253.026 -140.866 -129.798 807.414 PRESSAVG: 49410000 -25.0568 15.4737 5.2591 15.4737 9.71438 23.8614 5.2591 23.8614 12.1599 GPRESSAVG: 49410000 -25.0931 14.1177 6.04377 15.4025 9.96727 23.0308 4.85259 23.166 11.5307 TIMING: 49410000 CPU: 99420.2, 0.00925445/step Wall: 99420.2, 0.00925445/step, 1.5167 hours remaining, 3951.109375 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: 49410000 1877.5477 10315.5166 6885.1383 94.1066 -81912.5497 965.1376 0.0000 0.0000 24543.1037 -37231.9993 311.8970 -61775.1030 -37040.9687 308.4513 409.3011 432.9118 349227.3259 -1.0608 -1.1984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49410000 PRESSURE: 49410500 -354.98 -181.303 -101.618 -181.303 -215.803 110.095 -101.618 110.095 263.776 GPRESSURE: 49410500 -396.497 -145.668 -89.0666 -66.6239 34.8769 -1.76894 -51.3848 57.0617 135.221 PRESSAVG: 49410500 -20.7727 26.3678 -52.071 26.3678 22.6107 -38.7254 -52.071 -38.7254 -17.2568 GPRESSAVG: 49410500 -21.6393 27.2857 -53.9854 25.8784 20.3192 -38.648 -48.9884 -36.3404 -18.165 TIMING: 49410500 CPU: 99424.9, 0.00926998/step Wall: 99424.9, 0.00926998/step, 1.51796 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49410500 1905.2898 10386.7116 6855.4593 97.4877 -81304.5896 557.1242 0.0000 0.0000 24519.1736 -36983.3434 311.5928 -61502.5171 -36797.0820 311.0827 -102.3356 -75.4661 349729.5339 -5.1396 -6.4951 LDB: ============= START OF LOAD BALANCING ============== 99427.3 LDB: ============== END OF LOAD BALANCING =============== 99427.3 LDB: =============== DONE WITH MIGRATION ================ 99427.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99427.7 LDB: Largest compute 3084 load 0.045165 is 13.8% of average load 0.327944 LDB: Average compute 0.011243 is 3.4% of average load 0.327944 LDB: TIME 99427.7 LOAD: AVG 0.327944 MAX 0.354847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99427.7 LOAD: AVG 0.327944 MAX 0.354847 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99427.7 LOAD: AVG 0.327944 MAX 0.345686 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99427.7 LDB: =============== DONE WITH MIGRATION ================ 99427.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49411000 426.794 159.214 -282.578 159.214 467.395 -292.279 -282.578 -292.279 -74.9076 GPRESSURE: 49411000 628.09 184.6 -182.551 169.636 366.447 -352.001 -210.886 -253.625 -125.193 PRESSAVG: 49411000 -56.6886 47.5448 -26.6597 47.5448 24.6619 26.017 -26.6597 26.017 13.7739 GPRESSAVG: 49411000 -56.2583 47.6384 -26.436 47.2801 22.9473 25.8155 -26.3002 25.9254 12.6119 TIMING: 49411000 CPU: 99429.5, 0.00921249/step Wall: 99429.5, 0.00921249/step, 1.50727 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49411000 1890.6077 10334.1966 6878.8877 83.6721 -82080.7268 1105.5609 0.0000 0.0000 24636.8345 -37150.9673 313.0881 -61787.8018 -36969.7128 309.6882 273.0940 289.7814 350072.1783 -6.0843 -6.8997 PRESSURE: 49411500 -466.025 -62.002 42.1795 -62.002 -580.409 -76.3061 42.1795 -76.3061 -199.557 GPRESSURE: 49411500 -403.956 -172.111 151.933 -179.282 -496.332 -139.476 263.825 -182.245 -266.353 PRESSAVG: 49411500 -43.6322 46.761 -1.8288 46.761 23.0011 -25.134 -1.8288 -25.134 -4.11929 GPRESSAVG: 49411500 -43.4671 46.4188 -3.63231 47.0402 22.5883 -25.6318 -0.916743 -25.4999 -2.91646 TIMING: 49411500 CPU: 99434.1, 0.00922775/step Wall: 99434.1, 0.00922775/step, 1.50848 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49411500 1952.3166 10351.4198 6857.1164 117.3881 -81580.6381 621.2420 0.0000 0.0000 24465.4973 -37215.6580 310.9107 -61681.1553 -37041.3079 309.5376 -415.3304 -388.8806 352113.9120 -8.2501 -7.9318 PRESSURE: 49412000 -228.419 -54.1376 327.004 -54.1376 352.085 54.1769 327.004 54.1769 -44.3137 GPRESSURE: 49412000 -68.754 -25.6171 364.621 -231.748 348.961 -18.4389 -43.428 -66.3386 -71.3637 PRESSAVG: 49412000 -3.60985 -23.3862 -6.92223 -23.3862 17.0057 -48.9785 -6.92223 -48.9785 28.8944 GPRESSAVG: 49412000 -4.10579 -24.7202 -7.00143 -24.5129 17.678 -49.9064 -6.37817 -48.7138 27.9218 TIMING: 49412000 CPU: 99438.7, 0.00922405/step Wall: 99438.7, 0.00922405/step, 1.50659 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49412000 1901.4378 10317.8774 6884.5065 99.4407 -81830.1232 747.8842 0.0000 0.0000 24386.7802 -37492.1962 309.9104 -61878.9764 -37321.0184 308.7812 26.4505 69.6145 347945.8737 14.0968 13.8313 LDB: ============= START OF LOAD BALANCING ============== 99442.1 LDB: ============== END OF LOAD BALANCING =============== 99442.1 LDB: =============== DONE WITH MIGRATION ================ 99442.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99442.5 LDB: Largest compute 454 load 0.047225 is 14.3% of average load 0.329674 LDB: Average compute 0.011255 is 3.4% of average load 0.329674 LDB: TIME 99442.5 LOAD: AVG 0.329674 MAX 0.36145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99442.5 LOAD: AVG 0.329674 MAX 0.36145 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99442.5 LOAD: AVG 0.329674 MAX 0.347549 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99442.5 LDB: =============== DONE WITH MIGRATION ================ 99442.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49412500 497.493 62.6851 118.627 62.6851 504.528 -215.019 118.627 -215.019 578.269 GPRESSURE: 49412500 531.391 58.1635 133.542 0.203308 447.557 -328.524 -34.2299 -188.141 572.868 PRESSAVG: 49412500 -21.3408 -4.48371 19.9222 -4.48371 -20.5581 -27.2283 19.9222 -27.2283 -22.7181 GPRESSAVG: 49412500 -21.275 -6.65482 21.587 -5.7832 -21.3183 -26.281 21.6688 -26.7124 -22.9337 TIMING: 49412500 CPU: 99443.4, 0.00930199/step Wall: 99443.4, 0.00930199/step, 1.51803 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49412500 1845.5171 10425.1977 6849.7229 79.7936 -81769.3646 791.1918 0.0000 0.0000 24341.1654 -37436.7761 309.3307 -61777.9415 -37257.4916 309.0672 526.7631 517.2721 349400.9183 -21.5390 -21.8424 PRESSURE: 49413000 -201.476 -79.955 78.5336 -79.955 -329.448 288.516 78.5336 288.516 -186.157 GPRESSURE: 49413000 -129.477 -110.535 29.1915 -61.5769 -369.484 56.4349 -10.1633 384.697 -250.39 PRESSAVG: 49413000 -61.9974 28.2116 35.8939 28.2116 30.0211 7.06309 35.8939 7.06309 12.1819 GPRESSAVG: 49413000 -62.0062 30.5742 34.1583 26.7021 29.7034 6.59001 35.2999 9.11669 12.9195 TIMING: 49413000 CPU: 99448, 0.00925602/step Wall: 99448, 0.00925602/step, 1.50925 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49413000 1933.7244 10501.5579 6887.5250 87.0182 -81802.6420 755.1067 0.0000 0.0000 24412.2947 -37225.4152 310.2346 -61637.7099 -37033.1799 309.8796 -239.0268 -249.7835 351169.7552 -6.5981 -6.4611 PRESSURE: 49413500 -261.432 -76.8387 286.05 -76.8387 -364.85 279.123 286.05 279.123 -311.111 GPRESSURE: 49413500 -248.305 -45.6128 320.904 32.8651 -194.42 259.97 170.703 121.874 -444.897 PRESSAVG: 49413500 -27.4176 17.1672 64.874 17.1672 44.3096 25.3938 64.874 25.3938 -22.0569 GPRESSAVG: 49413500 -26.0533 16.2685 63.3268 17.6315 43.6985 27.1433 64.0609 22.2217 -22.7485 TIMING: 49413500 CPU: 99452.6, 0.00923196/step Wall: 99452.6, 0.00923196/step, 1.50404 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49413500 1942.9975 10355.0771 6781.1382 84.0589 -81727.2535 807.6589 0.0000 0.0000 24341.5555 -37414.7674 309.3357 -61756.3229 -37236.1208 308.5442 -312.4643 -295.8741 349240.0986 -1.7216 -1.7011 LDB: ============= START OF LOAD BALANCING ============== 99456.9 LDB: ============== END OF LOAD BALANCING =============== 99456.9 LDB: =============== DONE WITH MIGRATION ================ 99456.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99457.3 LDB: Largest compute 3084 load 0.043166 is 13.2% of average load 0.327867 LDB: Average compute 0.011232 is 3.4% of average load 0.327867 LDB: TIME 99457.3 LOAD: AVG 0.327867 MAX 0.354514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99457.3 LOAD: AVG 0.327867 MAX 0.354514 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99457.3 LOAD: AVG 0.327867 MAX 0.345575 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99457.3 LDB: =============== DONE WITH MIGRATION ================ 99457.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49414000 173.158 47.0524 2.02971 47.0524 -155.004 -307.598 2.02971 -307.598 -460.288 GPRESSURE: 49414000 98.7464 115.894 -11.1712 -82.0765 -69.0439 -310.953 -227.671 -332.267 -397.554 PRESSAVG: 49414000 2.87362 4.48947 83.6186 4.48947 13.8542 11.7226 83.6186 11.7226 8.95601 GPRESSAVG: 49414000 3.83324 2.85474 84.0461 5.52177 12.5404 10.5879 84.9782 13.562 8.39021 TIMING: 49414000 CPU: 99457.3, 0.00929138/step Wall: 99457.3, 0.00929138/step, 1.51243 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49414000 1844.1677 10405.0019 6842.5445 95.8894 -81333.6716 446.7105 0.0000 0.0000 24533.9666 -37165.3910 311.7808 -61699.3576 -36987.0742 309.9980 -147.3779 -122.6171 350428.2213 8.5613 8.2546 PRESSURE: 49414500 278.635 -156.24 148.636 -156.24 457.286 50.1635 148.636 50.1635 113.857 GPRESSURE: 49414500 262.329 -269.644 196.159 -31.0875 349.239 152.308 181.878 52.1718 153.587 PRESSAVG: 49414500 -2.78806 60.273 34.947 60.273 1.33184 -21.302 34.947 -21.302 -28.6765 GPRESSAVG: 49414500 -5.47473 60.4436 35.0697 60.8403 1.43059 -23.4507 34.606 -19.8571 -28.5154 TIMING: 49414500 CPU: 99461.9, 0.00919941/step Wall: 99461.9, 0.00919941/step, 1.49618 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49414500 1906.2545 10486.8976 6863.5112 87.0150 -81568.5790 590.6821 0.0000 0.0000 24301.8379 -37332.3807 308.8309 -61634.2186 -37159.7708 309.6227 283.2594 255.0517 347622.1113 -10.0442 -10.8532 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 424.557 -138.468 -202.051 -138.468 -135.488 -56.7551 -202.051 -56.7551 -393.785 GPRESSURE: 49415000 270.376 -3.46345 -473.359 55.8636 -53.2759 -71.4705 -218.69 25.0855 -300.779 PRESSAVG: 49415000 104.153 -11.6012 39.6081 -11.6012 -47.6211 27.4638 39.6081 27.4638 4.52872 GPRESSAVG: 49415000 105.229 -11.5191 39.4642 -13.2674 -46.6002 28.509 39.2549 26.2779 3.61049 TIMING: 49415000 CPU: 99466.6, 0.00939547/step Wall: 99466.6, 0.00939547/step, 1.52676 hours remaining, 3951.109375 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: 49415000 1911.4811 10445.8609 6850.0644 90.3798 -81356.7794 684.5154 0.0000 0.0000 24482.6331 -36891.8446 311.1285 -61374.4777 -36718.5191 310.8031 -34.9055 -27.8929 349510.8118 20.3536 20.7465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49415000 LDB: ============= START OF LOAD BALANCING ============== 99471.8 LDB: ============== END OF LOAD BALANCING =============== 99471.8 LDB: =============== DONE WITH MIGRATION ================ 99471.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99472.2 LDB: Largest compute 3083 load 0.044020 is 13.4% of average load 0.329154 LDB: Average compute 0.011261 is 3.4% of average load 0.329154 LDB: TIME 99472.2 LOAD: AVG 0.329154 MAX 0.353909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99472.2 LOAD: AVG 0.329154 MAX 0.353909 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99472.2 LOAD: AVG 0.329154 MAX 0.346922 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99472.2 LDB: =============== DONE WITH MIGRATION ================ 99472.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49415500 134.17 79.8854 -190.072 79.8854 323.065 27.9157 -190.072 27.9157 263.067 GPRESSURE: 49415500 226.19 -17.1475 -213.257 136.249 379.401 62.3503 -121.637 53.1163 147.715 PRESSAVG: 49415500 -4.5292 -17.4438 -26.2235 -17.4438 18.7279 43.4399 -26.2235 43.4399 5.91335 GPRESSAVG: 49415500 -4.02287 -17.9201 -25.7777 -17.3965 17.3478 43.1456 -25.7549 40.7698 6.94139 TIMING: 49415500 CPU: 99471.2, 0.00928093/step Wall: 99471.2, 0.00928093/step, 1.50686 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49415500 1907.1495 10382.6183 6865.5213 104.5688 -81165.1990 612.2901 0.0000 0.0000 24228.4274 -37064.6238 307.8980 -61293.0511 -36892.1690 311.5154 240.1008 251.1019 349607.0624 6.7040 6.7554 PRESSURE: 49416000 339.36 -345.543 78.8694 -345.543 268.425 29.0689 78.8694 29.0689 -42.8489 GPRESSURE: 49416000 287.173 -198.764 98.8659 -330.174 176.405 -60.9128 -23.086 -38.3588 127.609 PRESSAVG: 49416000 -38.1506 -23.5544 -20.0267 -23.5544 73.6188 52.068 -20.0267 52.068 -4.9406 GPRESSAVG: 49416000 -39.08 -21.9708 -19.9879 -26.5251 74.8936 53.1562 -18.9696 52.5862 -3.68868 TIMING: 49416000 CPU: 99475.8, 0.00923349/step Wall: 99475.8, 0.00923349/step, 1.49788 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49416000 1870.7408 10361.2093 6789.7133 82.6169 -81298.2634 695.7180 0.0000 0.0000 24322.9682 -37175.2970 309.0994 -61498.2651 -36994.3571 309.8161 188.3120 197.0624 350512.3093 10.1759 10.7083 PRESSURE: 49416500 -502.502 65.3703 1.87346 65.3703 -307.448 -143.973 1.87346 -143.973 269.194 GPRESSURE: 49416500 -467.951 128.793 149.475 56.3894 -222.785 -216.155 -114.96 -131.334 201.626 PRESSAVG: 49416500 -1.43731 -33.2878 41.6208 -33.2878 5.37503 39.3267 41.6208 39.3267 3.46069 GPRESSAVG: 49416500 -2.78673 -35.5931 41.8915 -34.0637 4.21502 40.1518 41.5466 39.0432 3.25091 TIMING: 49416500 CPU: 99480.4, 0.00925763/step Wall: 99480.4, 0.00925762/step, 1.50051 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49416500 1911.4499 10448.1373 6849.4491 89.5335 -81115.0647 543.8129 0.0000 0.0000 24501.3605 -36771.3214 311.3665 -61272.6819 -36600.9112 311.1512 -180.2521 -163.0367 351165.7939 2.4661 1.5597 LDB: ============= START OF LOAD BALANCING ============== 99486.6 LDB: ============== END OF LOAD BALANCING =============== 99486.6 LDB: =============== DONE WITH MIGRATION ================ 99486.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99487 LDB: Largest compute 732 load 0.047141 is 14.3% of average load 0.329409 LDB: Average compute 0.011245 is 3.4% of average load 0.329409 LDB: TIME 99487 LOAD: AVG 0.329409 MAX 0.357655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99487 LOAD: AVG 0.329409 MAX 0.357655 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99487 LOAD: AVG 0.329409 MAX 0.346389 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99487 LDB: =============== DONE WITH MIGRATION ================ 99487 Info: useSync: 1 useProxySync: 0 PRESSURE: 49417000 -175.334 -125.702 -84.9616 -125.702 -218.302 -16.3906 -84.9616 -16.3906 -339.026 GPRESSURE: 49417000 -113.675 -252.385 -35.7368 117.829 -257.134 -23.3958 -161.076 75.085 -303.099 PRESSAVG: 49417000 46.6451 19.2268 7.16984 19.2268 9.45313 29.2514 7.16984 29.2514 -2.65098 GPRESSAVG: 49417000 47.4195 19.6619 8.77385 21.0764 8.40652 29.7228 5.38311 28.9462 -1.44518 TIMING: 49417000 CPU: 99485.1, 0.00924993/step Wall: 99485.1, 0.00924993/step, 1.49797 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49417000 1875.3753 10395.1778 6875.8827 89.3596 -81336.0608 655.2403 0.0000 0.0000 24305.8670 -37139.1581 308.8821 -61445.0251 -36968.3164 310.0721 -244.2206 -224.6358 350500.7950 17.8158 18.1269 PRESSURE: 49417500 -285.426 297.505 -19.4966 297.505 57.1186 -324.311 -19.4966 -324.311 281.314 GPRESSURE: 49417500 -184.402 201.238 -22.4532 412.322 7.23892 -314.81 30.2933 -315.356 237.447 PRESSAVG: 49417500 20.9082 -29.6966 -32.0477 -29.6966 49.2004 48.9417 -32.0477 48.9417 23.8877 GPRESSAVG: 49417500 20.4264 -31.3374 -32.2405 -30.0285 46.3365 50.0247 -30.9122 49.1291 24.1552 TIMING: 49417500 CPU: 99489.7, 0.00926634/step Wall: 99489.7, 0.00926634/step, 1.49935 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49417500 1905.1602 10511.9387 6890.2266 89.2082 -81219.1360 484.0675 0.0000 0.0000 24458.9050 -36879.6297 310.8269 -61338.5348 -36702.4611 310.8296 17.6687 20.0947 349272.6831 31.3321 30.3061 PRESSURE: 49418000 151.548 -218.18 -92.2318 -218.18 -131.268 -165.168 -92.2318 -165.168 -362.121 GPRESSURE: 49418000 194.256 -231.119 -311.879 -124.184 -163.142 -213.628 -260.626 -136.319 -326.978 PRESSAVG: 49418000 -14.2617 22.3523 29.7966 22.3523 2.87498 3.9908 29.7966 3.9908 7.5503 GPRESSAVG: 49418000 -13.549 22.3281 31.1093 23.3802 3.94579 5.46386 28.4632 3.6634 7.80522 TIMING: 49418000 CPU: 99494.3, 0.00928381/step Wall: 99494.3, 0.00928381/step, 1.50088 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49418000 1912.6683 10513.6356 6906.2600 91.7452 -81221.6833 701.2251 0.0000 0.0000 24428.2150 -36667.9339 310.4369 -61096.1489 -36480.9915 311.6691 -113.9469 -98.6215 350930.8239 -1.2788 -0.5993 PRESSURE: 49418500 553.948 -186.099 222.169 -186.099 481.52 -143.388 222.169 -143.388 3.66342 GPRESSURE: 49418500 593.191 -64.9722 208.823 -122.385 425.967 -155.108 165.053 -95.1905 56.0257 PRESSAVG: 49418500 -88.5369 -46.0371 -6.36216 -46.0371 64.394 13.7255 -6.36216 13.7255 -5.57209 GPRESSAVG: 49418500 -87.7787 -45.1014 -6.5452 -46.4038 66.4097 13.5957 -5.98197 14.8098 -6.01806 TIMING: 49418500 CPU: 99499, 0.00931193/step Wall: 99499, 0.00931193/step, 1.50414 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49418500 1911.7660 10487.6408 6844.3592 92.7784 -81442.6216 566.9487 0.0000 0.0000 24404.5322 -37134.5962 310.1360 -61539.1284 -36958.8794 311.4658 346.3768 358.3947 349557.4913 -9.9050 -9.1290 LDB: ============= START OF LOAD BALANCING ============== 99501.5 LDB: ============== END OF LOAD BALANCING =============== 99501.5 LDB: =============== DONE WITH MIGRATION ================ 99501.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99501.8 LDB: Largest compute 3083 load 0.045665 is 13.8% of average load 0.329819 LDB: Average compute 0.011239 is 3.4% of average load 0.329819 LDB: TIME 99501.8 LOAD: AVG 0.329819 MAX 0.358604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99501.8 LOAD: AVG 0.329819 MAX 0.358604 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99501.8 LOAD: AVG 0.329819 MAX 0.347446 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99501.8 LDB: =============== DONE WITH MIGRATION ================ 99501.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49419000 -65.5919 212.323 1.19049 212.323 -311.406 -68.3198 1.19049 -68.3198 94.8533 GPRESSURE: 49419000 12.1722 174.65 82.7952 119.39 -364.164 -250.324 -107.612 187.296 129.124 PRESSAVG: 49419000 -51.3124 1.57251 -25.5247 1.57251 48.4228 40.42 -25.5247 40.42 -1.60772 GPRESSAVG: 49419000 -50.4317 1.44765 -26.6152 2.85763 47.8734 40.5372 -22.538 39.1296 -1.35828 TIMING: 49419000 CPU: 99503.6, 0.00929023/step Wall: 99503.6, 0.00929023/step, 1.49934 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49419000 1908.3172 10527.2856 6858.3713 115.4658 -81393.1071 604.8794 0.0000 0.0000 24343.8884 -37034.8995 309.3653 -61378.7878 -36856.0693 309.9459 -94.0481 -74.2893 350304.4274 -1.4991 -1.3055 PRESSURE: 49419500 94.5954 -146.17 73.183 -146.17 -200.177 186.98 73.183 186.98 143.89 GPRESSURE: 49419500 -20.2094 -208.618 125.141 -136.298 83.0735 148.128 -55.7782 199.421 67.7216 PRESSAVG: 49419500 -29.6753 35.3944 15.8647 35.3944 75.2547 26.3515 15.8647 26.3515 -10.922 GPRESSAVG: 49419500 -28.8532 33.4345 17.3054 34.7115 77.8317 26.6817 16.1296 25.0534 -10.3668 TIMING: 49419500 CPU: 99508.3, 0.00926438/step Wall: 99508.3, 0.00926438/step, 1.49388 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49419500 1908.7399 10435.3200 6877.3135 97.9994 -81534.4878 787.7551 0.0000 0.0000 24424.1528 -37003.2071 310.3853 -61427.3599 -36826.2486 310.8411 12.7693 43.5286 350432.2141 11.5525 12.8706 WRITING COORDINATES TO DCD FILE AT STEP 49420000 WRITING COORDINATES TO RESTART FILE AT STEP 49420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49420000 -169.599 201.968 177.923 201.968 121.014 170.861 177.923 170.861 -220.321 GPRESSURE: 49420000 -166.103 330.108 121.579 170.087 101.398 182.967 41.2228 370.09 -188.22 PRESSAVG: 49420000 -64.2302 -35.4659 28.1747 -35.4659 29.4038 56.0392 28.1747 56.0392 10.7904 GPRESSAVG: 49420000 -64.7553 -31.9668 26.3492 -35.7675 26.8655 55.949 26.7904 58.0446 11.3943 TIMING: 49420000 CPU: 99512.9, 0.00927939/step Wall: 99512.9, 0.00927939/step, 1.49501 hours remaining, 3951.109375 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: 49420000 1826.8328 10330.5352 6945.0540 97.3243 -81440.6440 530.2497 0.0000 0.0000 24505.3167 -37205.3314 311.4168 -61710.6481 -37018.8172 310.2556 -89.6354 -84.3082 350486.4105 -8.0120 -8.8318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49420000 LDB: ============= START OF LOAD BALANCING ============== 99516.3 LDB: ============== END OF LOAD BALANCING =============== 99516.3 LDB: =============== DONE WITH MIGRATION ================ 99516.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99516.7 LDB: Largest compute 3083 load 0.044072 is 13.4% of average load 0.328210 LDB: Average compute 0.011186 is 3.4% of average load 0.328210 LDB: TIME 99516.7 LOAD: AVG 0.32821 MAX 0.356279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99516.7 LOAD: AVG 0.32821 MAX 0.356279 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99516.7 LOAD: AVG 0.32821 MAX 0.345751 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99516.7 LDB: =============== DONE WITH MIGRATION ================ 99516.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49420500 -56.5632 -109.55 -417.716 -109.55 -82.0123 315.857 -417.716 315.857 161.436 GPRESSURE: 49420500 63.7939 -36.8757 -234.428 31.655 -186.406 276.309 -312.473 224.303 162.033 PRESSAVG: 49420500 -37.8891 26.6874 -78.7658 26.6874 41.9204 54.3187 -78.7658 54.3187 -2.03934 GPRESSAVG: 49420500 -39.0748 25.4888 -78.8523 27.2851 42.0216 53.7575 -76.8842 52.215 -2.59553 TIMING: 49420500 CPU: 99517.6, 0.00929819/step Wall: 99517.6, 0.00929819/step, 1.49675 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49420500 1889.7117 10306.5802 6868.4629 87.5634 -81458.0437 545.1501 0.0000 0.0000 24559.3294 -37201.2459 312.1032 -61760.5753 -37017.0909 309.4163 7.6201 13.1403 349372.6390 0.6640 0.1171 PRESSURE: 49421000 -9.73173 246.868 137.219 246.868 -180.287 55.5577 137.219 55.5577 -216.941 GPRESSURE: 49421000 6.46806 146.458 237.562 218.768 -202.552 147.625 296.424 124.931 -160.27 PRESSAVG: 49421000 -3.90451 22.9998 -66.7151 22.9998 -12.4 66.2214 -66.7151 66.2214 13.3095 GPRESSAVG: 49421000 -1.98531 22.8977 -65.9441 21.1832 -12.7494 66.4592 -66.9013 68.4396 14.474 TIMING: 49421000 CPU: 99522.2, 0.0092106/step Wall: 99522.2, 0.00921061/step, 1.48137 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49421000 1907.4674 10345.4811 6858.7607 83.5782 -81416.0341 575.4421 0.0000 0.0000 24150.5998 -37494.7047 306.9090 -61645.3045 -37321.5220 309.1634 -135.6530 -118.7846 350353.2568 -0.9984 -0.0869 PRESSURE: 49421500 -79.4295 42.5935 -125.655 42.5935 100.895 -92.9197 -125.655 -92.9197 103.214 GPRESSURE: 49421500 51.5603 10.5821 -66.4234 -41.9334 67.7269 -110.229 -203.973 -14.5037 150.141 PRESSAVG: 49421500 49.2369 11.8314 -88.9277 11.8314 -86.2439 2.37377 -88.9277 2.37377 27.1793 GPRESSAVG: 49421500 50.0174 12.7614 -92.1115 11.3705 -85.6315 4.1464 -87.0655 2.88357 27.5412 TIMING: 49421500 CPU: 99526.8, 0.00921718/step Wall: 99526.8, 0.00921718/step, 1.48115 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49421500 1906.8801 10418.6372 6822.1675 94.0758 -81752.1118 845.8797 0.0000 0.0000 24385.2958 -37279.1755 309.8915 -61664.4713 -37107.1281 308.7676 41.5599 89.8094 349932.7351 -3.2759 -2.6910 LDB: ============= START OF LOAD BALANCING ============== 99531.1 LDB: ============== END OF LOAD BALANCING =============== 99531.1 LDB: =============== DONE WITH MIGRATION ================ 99531.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99531.4 LDB: Largest compute 3084 load 0.044590 is 13.6% of average load 0.328352 LDB: Average compute 0.011220 is 3.4% of average load 0.328352 LDB: TIME 99531.5 LOAD: AVG 0.328352 MAX 0.3502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99531.5 LOAD: AVG 0.328352 MAX 0.3502 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99531.5 LOAD: AVG 0.328352 MAX 0.345975 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99531.5 LDB: =============== DONE WITH MIGRATION ================ 99531.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49422000 -76.9046 -349.73 -54.5383 -349.73 -422.462 42.6804 -54.5383 42.6804 -159.545 GPRESSURE: 49422000 -238.688 -467.793 40.3238 -248.015 -342.446 -60.624 -57.7016 -55.5737 -86.9819 PRESSAVG: 49422000 52.7465 -16.3973 -53.2848 -16.3973 -4.85797 6.9005 -53.2848 6.9005 0.693436 GPRESSAVG: 49422000 51.2387 -14.8832 -52.563 -16.4047 -4.69504 5.4029 -52.9953 5.05797 -0.375169 TIMING: 49422000 CPU: 99531.4, 0.00926474/step Wall: 99531.4, 0.00926474/step, 1.4875 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49422000 1964.0306 10427.0007 6927.8371 91.8635 -81206.0732 366.4797 0.0000 0.0000 24350.1788 -37078.6828 309.4452 -61428.8616 -36903.9085 310.0069 -219.6374 -222.7052 351464.8325 16.1940 15.3895 PRESSURE: 49422500 -584.547 44.1699 -231.144 44.1699 143.994 153.528 -231.144 153.528 357.094 GPRESSURE: 49422500 -449.204 77.9119 -138.202 110.709 111.284 274.394 -105.721 185.679 352.224 PRESSAVG: 49422500 48.2045 -67.1128 -4.9211 -67.1128 -79.9128 7.62766 -4.9211 7.62766 12.4049 GPRESSAVG: 49422500 46.5245 -69.0643 -3.64547 -67.0616 -77.1338 8.15483 -4.65754 7.67555 12.2308 TIMING: 49422500 CPU: 99536, 0.00923505/step Wall: 99536, 0.00923505/step, 1.48146 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49422500 1924.9860 10554.1490 6867.3917 101.1262 -81325.5159 556.2642 0.0000 0.0000 24515.0061 -36806.5928 311.5399 -61321.5989 -36633.9466 310.5920 -27.8196 4.7682 352955.0755 -6.4345 -6.1262 PRESSURE: 49423000 159.816 341.156 -74.6471 341.156 97.052 -259.276 -74.6471 -259.276 -175.478 GPRESSURE: 49423000 92.6048 265.416 0.820337 330.809 197.653 -199.318 -19.346 -240.378 -113.132 PRESSAVG: 49423000 -12.2347 -16.7084 -31.1212 -16.7084 -46.4278 40.1229 -31.1212 40.1229 23.4633 GPRESSAVG: 49423000 -13.666 -17.6648 -30.6175 -17.2582 -45.305 38.2563 -31.8482 41.5296 22.7816 TIMING: 49423000 CPU: 99540.7, 0.00925143/step Wall: 99540.7, 0.00925143/step, 1.4828 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49423000 1919.2407 10567.6894 6836.2148 88.8072 -81141.1998 481.7108 0.0000 0.0000 24545.3700 -36702.1667 311.9258 -61247.5367 -36518.0287 311.8510 27.1301 59.0421 350191.4710 -11.7331 -12.0632 LDB: ============= START OF LOAD BALANCING ============== 99545.9 LDB: ============== END OF LOAD BALANCING =============== 99545.9 LDB: =============== DONE WITH MIGRATION ================ 99545.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99546.3 LDB: Largest compute 732 load 0.042526 is 12.9% of average load 0.330386 LDB: Average compute 0.011213 is 3.4% of average load 0.330386 LDB: TIME 99546.3 LOAD: AVG 0.330386 MAX 0.358131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99546.3 LOAD: AVG 0.330386 MAX 0.358131 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99546.3 LOAD: AVG 0.330386 MAX 0.348149 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99546.3 LDB: =============== DONE WITH MIGRATION ================ 99546.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49423500 -262.509 79.6543 -88.268 79.6543 341.246 -291.66 -88.268 -291.66 114.64 GPRESSURE: 49423500 -263.721 168.022 -64.0837 -12.833 273.049 -298.465 47.4245 -314.294 207.421 PRESSAVG: 49423500 -36.6503 13.1088 -45.1269 13.1088 31.2893 18.5088 -45.1269 18.5088 23.2851 GPRESSAVG: 49423500 -36.5502 14.0894 -43.1689 11.5593 32.2432 18.6164 -43.1994 16.7153 24.5719 TIMING: 49423500 CPU: 99545.3, 0.00932391/step Wall: 99545.3, 0.00932391/step, 1.49312 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49423500 1922.8435 10577.9942 6902.5079 88.8476 -81326.3500 612.1562 0.0000 0.0000 24279.3970 -36942.6036 308.5457 -61222.0006 -36776.4266 311.7250 64.4587 72.2497 350485.6286 5.9747 6.7549 PRESSURE: 49424000 -223.856 106.546 -22.7938 106.546 -93.7744 122.723 -22.7938 122.723 -82.8513 GPRESSURE: 49424000 -200.647 195.286 10.1743 230.868 -62.7379 207.584 38.6238 134.849 -74.6323 PRESSAVG: 49424000 -100.327 27.6593 -21.4941 27.6593 91.0006 -29.8569 -21.4941 -29.8569 -51.9285 GPRESSAVG: 49424000 -99.2306 27.5059 -20.8431 26.5869 90.91 -29.5395 -22.9514 -29.6402 -51.2632 TIMING: 49424000 CPU: 99549.9, 0.00921779/step Wall: 99549.9, 0.00921779/step, 1.47485 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49424000 1827.4228 10441.6023 6907.6232 86.3399 -81374.2853 489.5071 0.0000 0.0000 24353.5400 -37268.2501 309.4880 -61621.7900 -37086.9109 309.8742 -133.4939 -112.6726 350282.3750 -20.4183 -19.8612 PRESSURE: 49424500 -613.893 -133.292 -88.1353 -133.292 -283.981 277.236 -88.1353 277.236 -544.227 GPRESSURE: 49424500 -629.042 -265.025 -105.693 -146.441 -190.992 219.376 -49.7666 240.513 -565.798 PRESSAVG: 49424500 -32.9269 -3.02726 -3.1826 -3.02726 59.8618 9.24749 -3.1826 9.24749 10.5618 GPRESSAVG: 49424500 -33.1172 -3.16387 -2.99329 -2.9009 59.924 7.2836 -2.10484 10.152 9.73208 TIMING: 49424500 CPU: 99554.6, 0.00927342/step Wall: 99554.6, 0.00927342/step, 1.48246 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49424500 1871.4454 10466.1509 6897.4844 106.6753 -80912.5426 282.9752 0.0000 0.0000 24543.4520 -36744.3594 311.9014 -61287.8114 -36565.3123 309.6089 -480.7003 -461.9440 349673.2061 12.4989 12.1796 LDB: ============= START OF LOAD BALANCING ============== 99560.7 LDB: ============== END OF LOAD BALANCING =============== 99560.7 LDB: =============== DONE WITH MIGRATION ================ 99560.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99561.1 LDB: Largest compute 3084 load 0.045849 is 13.9% of average load 0.329822 LDB: Average compute 0.011277 is 3.4% of average load 0.329822 LDB: TIME 99561.1 LOAD: AVG 0.329822 MAX 0.355841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99561.1 LOAD: AVG 0.329822 MAX 0.355841 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99561.1 LOAD: AVG 0.329822 MAX 0.347414 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99561.1 LDB: =============== DONE WITH MIGRATION ================ 99561.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49425000 WRITING COORDINATES TO RESTART FILE AT STEP 49425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49425000 -98.7704 -305.185 181.215 -305.185 120.274 -42.8478 181.215 -42.8478 -162.076 GPRESSURE: 49425000 52.8912 -363.142 19.4235 -224.416 14.0772 -121.661 52.5404 88.8768 -121.822 PRESSAVG: 49425000 -27.0212 13.3668 -31.9981 13.3668 7.33668 -41.2555 -31.9981 -41.2555 14.4343 GPRESSAVG: 49425000 -25.5148 12.8137 -31.5865 14.2662 7.66517 -41.9798 -29.9092 -41.2058 15.321 TIMING: 49425000 CPU: 99559.2, 0.00928904/step Wall: 99559.2, 0.00928904/step, 1.48367 hours remaining, 3951.109375 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: 49425000 1929.4507 10470.2642 6882.5763 90.4718 -81284.0689 578.7949 0.0000 0.0000 24570.6838 -36761.8272 312.2474 -61332.5110 -36579.4918 311.9689 -46.8575 -18.2847 349656.0005 -1.7501 -0.8429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49425000 PRESSURE: 49425500 -596.011 76.8367 86.1222 76.8367 -174.999 -197.685 86.1222 -197.685 -192.095 GPRESSURE: 49425500 -481.729 188.79 -4.35075 328.428 -184.718 -119.171 52.3587 -282.694 -204.22 PRESSAVG: 49425500 50.2331 27.6368 -42.1602 27.6368 9.63832 8.57952 -42.1602 8.57952 1.55496 GPRESSAVG: 49425500 49.1781 27.6929 -41.5189 28.8336 10.4345 7.50614 -42.9975 6.75172 1.67354 TIMING: 49425500 CPU: 99563.8, 0.00927677/step Wall: 99563.8, 0.00927677/step, 1.48042 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49425500 1923.9278 10526.5755 6911.9687 106.9741 -81078.6505 353.7626 0.0000 0.0000 24305.3362 -36950.1055 308.8754 -61255.4417 -36773.9151 311.2923 -321.0349 -290.2224 350963.9992 20.4755 20.4287 PRESSURE: 49426000 303.839 78.0982 -142.231 78.0982 196.563 62.585 -142.231 62.585 -424.207 GPRESSURE: 49426000 448.211 97.8886 -229.638 135.977 134.239 85.2268 -266.105 103.437 -401.772 PRESSAVG: 49426000 55.3074 -15.7443 -65.2025 -15.7443 -24.844 31.6405 -65.2025 31.6405 -13.9193 GPRESSAVG: 49426000 55.9127 -14.8396 -65.8988 -16.3926 -26.9349 34.5036 -65.1273 32.6 -13.8729 TIMING: 49426000 CPU: 99568.5, 0.00930157/step Wall: 99568.5, 0.00930157/step, 1.48308 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49426000 1906.1100 10367.4920 6894.3825 101.6423 -81176.8942 418.4849 0.0000 0.0000 24435.2053 -37053.5772 310.5258 -61488.7825 -36879.4546 310.2696 25.3981 60.2258 348948.0744 5.5147 5.0350 PRESSURE: 49426500 -174.662 160.409 -386.781 160.409 -156.28 17.2082 -386.781 17.2082 -212.445 GPRESSURE: 49426500 -289.407 160.805 -371.067 -81.3835 -33.9197 50.5046 -319.717 60.3555 -228.05 PRESSAVG: 49426500 42.9472 -1.2263 -41.0095 -1.2263 -66.5663 62.6348 -41.0095 62.6348 9.8275 GPRESSAVG: 49426500 43.8468 -1.5418 -41.8597 -2.07772 -65.9742 61.9143 -39.709 63.4691 10.9869 TIMING: 49426500 CPU: 99573.2, 0.00941761/step Wall: 99573.2, 0.00941761/step, 1.50028 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49426500 1927.1896 10286.8572 6866.2864 92.7748 -81388.1431 674.5618 0.0000 0.0000 24417.8602 -37122.6132 310.3053 -61540.4734 -36943.0957 309.9857 -181.1292 -183.7924 350763.9002 -4.5972 -3.7135 LDB: ============= START OF LOAD BALANCING ============== 99575.7 LDB: ============== END OF LOAD BALANCING =============== 99575.7 LDB: =============== DONE WITH MIGRATION ================ 99575.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99576 LDB: Largest compute 3084 load 0.043828 is 13.3% of average load 0.328366 LDB: Average compute 0.011200 is 3.4% of average load 0.328366 LDB: TIME 99576 LOAD: AVG 0.328366 MAX 0.359422 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99576 LOAD: AVG 0.328366 MAX 0.359422 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99576 LOAD: AVG 0.328366 MAX 0.345336 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99576.1 LDB: =============== DONE WITH MIGRATION ================ 99576.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49427000 66.9345 237.812 -136.242 237.812 42.865 169.498 -136.242 169.498 264.031 GPRESSURE: 49427000 131.726 183.03 43.3954 75.4112 27.6965 31.95 -7.61324 101.861 289.341 PRESSAVG: 49427000 46.3784 73.8527 -9.83695 73.8527 -51.2572 -0.626604 -9.83695 -0.626604 -33.4322 GPRESSAVG: 49427000 47.4515 75.6707 -9.14076 73.2173 -51.1496 0.00311651 -9.27312 0.413966 -33.908 TIMING: 49427000 CPU: 99577.9, 0.00930733/step Wall: 99577.9, 0.00930733/step, 1.48142 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49427000 1852.4519 10440.1753 6901.0732 88.7818 -81318.6139 615.1078 0.0000 0.0000 24440.2072 -36980.8167 310.5893 -61421.0239 -36799.5123 310.3853 124.6101 149.5879 350090.9464 -12.7703 -12.5354 PRESSURE: 49427500 -716.502 65.0129 -5.85815 65.0129 -350.034 239.49 -5.85815 239.49 -839.542 GPRESSURE: 49427500 -670.487 -59.2247 27.6732 -101.818 -345.475 447.887 -41.3833 249.537 -853.623 PRESSAVG: 49427500 -20.7235 3.18936 -22.6637 3.18936 87.0418 -41.4053 -22.6637 -41.4053 -22.2311 GPRESSAVG: 49427500 -20.7073 3.58671 -23.3349 4.52926 88.0108 -41.7448 -22.5475 -41.0503 -23.5019 TIMING: 49427500 CPU: 99582.5, 0.00927221/step Wall: 99582.5, 0.00927221/step, 1.47454 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49427500 1894.5769 10475.2010 6935.9339 95.2769 -81001.4236 196.6348 0.0000 0.0000 24572.1600 -36831.6401 312.2662 -61403.8001 -36654.4404 310.7986 -635.3591 -623.1946 349610.9296 14.6957 14.6005 PRESSURE: 49428000 -130.183 184.711 -226.745 184.711 54.6176 -415.015 -226.745 -415.015 -317.997 GPRESSURE: 49428000 -87.6601 99.601 -214.75 47.1056 -80.0713 -316.971 -359.554 -258.08 -217.943 PRESSAVG: 49428000 13.5831 41.1872 47.1505 41.1872 -18.6857 -20.6585 47.1505 -20.6585 -7.35047 GPRESSAVG: 49428000 14.4356 40.5441 48.2952 41.4068 -19.8059 -22.7562 48.1017 -20.556 -5.97324 TIMING: 49428000 CPU: 99587.1, 0.00921767/step Wall: 99587.1, 0.00921767/step, 1.46459 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49428000 1896.9662 10383.9464 6896.0623 98.2745 -81133.3036 625.5548 0.0000 0.0000 24514.6105 -36717.8889 311.5349 -61232.4995 -36535.6845 311.2583 -131.1876 -128.5582 349372.4809 -4.1510 -3.7812 LDB: ============= START OF LOAD BALANCING ============== 99590.5 LDB: ============== END OF LOAD BALANCING =============== 99590.5 LDB: =============== DONE WITH MIGRATION ================ 99590.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99590.9 LDB: Largest compute 3083 load 0.047353 is 14.4% of average load 0.329877 LDB: Average compute 0.011230 is 3.4% of average load 0.329877 LDB: TIME 99590.9 LOAD: AVG 0.329877 MAX 0.357887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99590.9 LOAD: AVG 0.329877 MAX 0.357887 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99590.9 LOAD: AVG 0.329877 MAX 0.347547 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99590.9 LDB: =============== DONE WITH MIGRATION ================ 99590.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49428500 -150.137 425.112 -163.605 425.112 39.4933 -26.5306 -163.605 -26.5306 158.477 GPRESSURE: 49428500 -79.9665 262.369 -97.5425 401.694 90.9715 -59.4281 -151.751 18.3604 29.4468 PRESSAVG: 49428500 -6.863 -41.5531 -49.7358 -41.5531 -29.3802 -39.136 -49.7358 -39.136 -18.1401 GPRESSAVG: 49428500 -7.69929 -39.5925 -48.934 -41.1961 -30.8939 -39.5092 -49.7917 -40.7061 -17.2544 TIMING: 49428500 CPU: 99591.7, 0.00927671/step Wall: 99591.7, 0.00927671/step, 1.47268 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49428500 1953.7640 10427.9920 6919.6445 85.6457 -81410.2038 705.6632 0.0000 0.0000 24433.2098 -36884.2846 310.5004 -61317.4944 -36711.8414 310.4392 15.9445 13.4840 350003.5222 -18.1278 -18.6159 PRESSURE: 49429000 23.6455 -318.222 243.444 -318.222 459.504 -352.965 243.444 -352.965 424.163 GPRESSURE: 49429000 162.922 -286.481 216.426 -109.688 487.588 -206.571 203.987 -332.381 289.98 PRESSAVG: 49429000 13.3405 -9.96717 25.2827 -9.96717 25.0792 -15.0318 25.2827 -15.0318 13.1114 GPRESSAVG: 49429000 14.8074 -11.2561 23.0729 -12.8613 25.5662 -13.4633 22.2247 -13.404 11.1876 TIMING: 49429000 CPU: 99596.4, 0.00925513/step Wall: 99596.4, 0.00925512/step, 1.46797 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49429000 1863.7079 10286.9973 6900.9018 91.8580 -81283.4685 645.9642 0.0000 0.0000 24425.7447 -37068.2945 310.4055 -61494.0392 -36899.8459 310.1127 302.4374 313.4966 349594.3279 17.1771 17.1870 PRESSURE: 49429500 186.993 395.036 -95.7803 395.036 -69.1505 -374.097 -95.7803 -374.097 877.558 GPRESSURE: 49429500 359.478 304.051 64.7223 228.071 71.3477 -362.11 -74.1049 -288.806 625.044 PRESSAVG: 49429500 34.8622 -15.5675 23.524 -15.5675 -33.2925 -7.10235 23.524 -7.10235 -7.36143 GPRESSAVG: 49429500 36.374 -14.4924 24.2866 -13.9124 -34.0193 -7.8108 22.8648 -8.48718 -5.80813 TIMING: 49429500 CPU: 99601, 0.00921428/step Wall: 99601, 0.00921429/step, 1.46021 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49429500 1937.3645 10341.5621 6909.5070 96.6312 -81380.4325 662.4078 0.0000 0.0000 24565.4918 -36867.4680 312.1815 -61432.9598 -36700.1219 310.1083 331.8000 351.9567 349315.2795 -1.9306 -1.1512 LDB: ============= START OF LOAD BALANCING ============== 99605.3 LDB: ============== END OF LOAD BALANCING =============== 99605.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99605.3 LDB: ============= START OF LOAD BALANCING ============== 99605.7 LDB: Largest compute 3083 load 0.044215 is 13.4% of average load 0.330105 LDB: Average compute 0.011242 is 3.4% of average load 0.330105 LDB: TIME 99605.7 LOAD: AVG 0.330105 MAX 0.349616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99605.7 LOAD: AVG 0.330105 MAX 0.349616 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99605.7 LOAD: AVG 0.330105 MAX 0.347822 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99605.7 LDB: =============== DONE WITH MIGRATION ================ 99605.7 Info: useSync: 1 useProxySync: 0 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 19.6995 -22.1455 58.9271 -22.1455 74.1969 -94.2962 58.9271 -94.2962 227.639 GPRESSURE: 49430000 -11.8838 -46.3353 -13.4255 -122.493 159.238 -66.0527 8.16054 -147.528 225.678 PRESSAVG: 49430000 -6.82093 7.03982 46.6297 7.03982 -7.94582 48.853 46.6297 48.853 -30.4417 GPRESSAVG: 49430000 -5.73062 5.42024 44.8045 6.60403 -8.07987 47.209 46.8075 49.1674 -30.7082 TIMING: 49430000 CPU: 99605.6, 0.00934976/step Wall: 99605.6, 0.00934976/step, 1.48038 hours remaining, 3951.109375 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: 49430000 1897.8439 10420.1447 6920.1583 69.0201 -81418.6898 635.7739 0.0000 0.0000 24542.2661 -36933.4828 311.8863 -61475.7489 -36760.9023 310.6157 107.1783 124.3439 350258.5163 -15.0695 -14.8396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49430000 PRESSURE: 49430500 455.886 63.684 -131.814 63.684 507.888 145.577 -131.814 145.577 -245.602 GPRESSURE: 49430500 303.215 8.33155 -15.5016 35.6895 440.864 -74.9374 -212.712 106.165 -28.0527 PRESSAVG: 49430500 21.788 13.6489 -36.9298 13.6489 -33.2534 14.0696 -36.9298 14.0696 -28.3352 GPRESSAVG: 49430500 20.3784 17.2214 -36.9261 13.4032 -31.9511 12.6971 -39.7708 13.5886 -29.0519 TIMING: 49430500 CPU: 99610.3, 0.00925477/step Wall: 99610.3, 0.00925477/step, 1.46405 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49430500 1934.4229 10357.9600 6997.1742 90.5239 -81417.4958 573.7390 0.0000 0.0000 24411.7454 -37051.9303 310.2276 -61463.6757 -36880.4492 310.0176 239.3904 238.6755 350716.9782 -13.2669 -13.5415 PRESSURE: 49431000 118.015 195.913 622.029 195.913 228.839 -27.3937 622.029 -27.3937 50.2227 GPRESSURE: 49431000 223.318 98.4072 563.15 108.685 209.969 -15.9266 666.731 -86.9482 25.8628 PRESSAVG: 49431000 -44.191 25.4745 -26.7403 25.4745 62.412 -53.6424 -26.7403 -53.6424 -8.51123 GPRESSAVG: 49431000 -41.8699 24.7486 -26.4994 24.7798 60.4621 -53.4116 -24.7374 -55.2728 -8.34934 TIMING: 49431000 CPU: 99614.9, 0.0092688/step Wall: 99614.9, 0.0092688/step, 1.46498 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49431000 1903.9864 10515.9732 6986.5356 94.1734 -81258.0570 545.7379 0.0000 0.0000 24389.8016 -36821.8489 309.9488 -61211.6504 -36640.4364 310.5723 132.3586 153.0501 350758.4598 3.2366 3.4143 LDB: ============= START OF LOAD BALANCING ============== 99620.2 LDB: ============== END OF LOAD BALANCING =============== 99620.2 LDB: =============== DONE WITH MIGRATION ================ 99620.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99620.5 LDB: Largest compute 3083 load 0.046501 is 14.2% of average load 0.328573 LDB: Average compute 0.011241 is 3.4% of average load 0.328573 LDB: TIME 99620.5 LOAD: AVG 0.328573 MAX 0.353894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99620.5 LOAD: AVG 0.328573 MAX 0.353894 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99620.5 LOAD: AVG 0.328573 MAX 0.346289 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99620.5 LDB: =============== DONE WITH MIGRATION ================ 99620.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49431500 257.943 169.783 -333.825 169.783 195.346 -641.301 -333.825 -641.301 458.816 GPRESSURE: 49431500 294.157 172.573 -274.425 186.421 312.991 -538.553 -407.365 -605.273 381.512 PRESSAVG: 49431500 18.4756 -6.00389 51.1943 -6.00389 30.558 -69.2512 51.1943 -69.2512 1.07713 GPRESSAVG: 49431500 17.6058 -6.18913 52.7154 -6.03777 30.8832 -68.3275 52.0328 -69.2273 -0.244093 TIMING: 49431500 CPU: 99619.6, 0.00932112/step Wall: 99619.6, 0.00932112/step, 1.47196 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49431500 1896.0443 10438.5776 6920.3918 98.6381 -81768.0784 760.5578 0.0000 0.0000 24404.1773 -37249.6914 310.1315 -61653.8687 -37064.4881 310.1464 304.0349 329.5532 348816.1780 16.7036 16.0816 PRESSURE: 49432000 -223.229 20.7783 -176.266 20.7783 -461.563 -41.4693 -176.266 -41.4693 -2.17472 GPRESSURE: 49432000 -141.341 34.4212 -50.763 -51.8286 -334.133 15.9894 -154.636 -38.8862 -123.046 PRESSAVG: 49432000 -42.8717 39.6484 2.71867 39.6484 18.1131 -23.7359 2.71867 -23.7359 5.38906 GPRESSAVG: 49432000 -42.1555 38.0899 5.51931 40.5187 18.9465 -22.5388 2.33691 -23.8948 3.32982 TIMING: 49432000 CPU: 99624.2, 0.00925466/step Wall: 99624.2, 0.00925466/step, 1.46018 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49432000 1862.8029 10413.0832 6914.2626 91.6630 -81553.9399 579.8498 0.0000 0.0000 24379.3113 -37312.9672 309.8155 -61692.2784 -37132.0980 308.4395 -228.9890 -199.5065 350295.1455 -6.4565 -6.6264 PRESSURE: 49432500 -115.165 -305.515 1.55885 -305.515 -427.165 120.852 1.55885 120.852 -388.764 GPRESSURE: 49432500 -175.706 -284.85 213.625 -331.101 -426.741 -13.4718 -117.694 142.528 -183.85 PRESSAVG: 49432500 -56.7961 28.4803 9.21591 28.4803 65.6694 -16.7664 9.21591 -16.7664 17.6323 GPRESSAVG: 49432500 -55.3015 28.0943 8.31272 25.8698 64.7255 -16.7594 11.777 -15.4991 17.3514 TIMING: 49432500 CPU: 99628.9, 0.0093088/step Wall: 99628.9, 0.0093088/step, 1.46743 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49432500 1939.8527 10498.6031 6935.9930 102.6072 -81542.6444 546.8955 0.0000 0.0000 24246.0874 -37272.6055 308.1224 -61518.6929 -37105.7784 309.0065 -310.3648 -262.0990 350055.6846 8.8352 8.9251 LDB: ============= START OF LOAD BALANCING ============== 99635 LDB: ============== END OF LOAD BALANCING =============== 99635 LDB: =============== DONE WITH MIGRATION ================ 99635 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99635.4 LDB: Largest compute 454 load 0.045576 is 13.8% of average load 0.330026 LDB: Average compute 0.011246 is 3.4% of average load 0.330026 LDB: TIME 99635.4 LOAD: AVG 0.330026 MAX 0.353116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99635.4 LOAD: AVG 0.330026 MAX 0.353116 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99635.4 LOAD: AVG 0.330026 MAX 0.34796 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99635.4 LDB: =============== DONE WITH MIGRATION ================ 99635.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49433000 150.709 -106.798 81.4717 -106.798 -82.072 197.943 81.4717 197.943 25.6987 GPRESSURE: 49433000 136.539 -53.3384 122.578 -206.343 23.3552 84.8546 12.257 199.913 95.1184 PRESSAVG: 49433000 15.0495 -35.5884 72.7388 -35.5884 41.1007 1.82663 72.7388 1.82663 -15.2019 GPRESSAVG: 49433000 14.311 -35.6918 73.6467 -35.7609 41.3958 3.74769 71.9983 -0.543994 -15.8264 TIMING: 49433000 CPU: 99633.5, 0.00934456/step Wall: 99633.5, 0.00934456/step, 1.47177 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49433000 1915.7037 10335.8158 6871.6695 92.4065 -81767.0576 733.5656 0.0000 0.0000 24300.6869 -37517.2096 308.8163 -61817.8965 -37346.7497 309.4101 31.4454 85.0043 350512.0850 13.6494 13.2935 PRESSURE: 49433500 938.145 -52.9733 -172.16 -52.9733 437.649 241.094 -172.16 241.094 -239.936 GPRESSURE: 49433500 906.793 -163.247 -218.942 -50.115 396.014 348.027 115.914 258.229 -116.035 PRESSAVG: 49433500 -16.3453 16.3805 -19.5785 16.3805 44.0688 -35.8909 -19.5785 -35.8909 -13.6981 GPRESSAVG: 49433500 -17.4241 18.7601 -22.4664 14.087 42.4577 -36.4724 -17.8659 -35.8139 -13.9933 TIMING: 49433500 CPU: 99638.2, 0.00928687/step Wall: 99638.2, 0.00928687/step, 1.46139 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49433500 1904.9807 10507.9176 6922.3637 92.9627 -81540.3550 540.3516 0.0000 0.0000 24447.5774 -37124.2014 310.6830 -61571.7787 -36946.4327 309.2160 378.6192 395.5909 348141.5597 4.6751 3.6801 PRESSURE: 49434000 -402.77 110.583 118.441 110.583 663.042 512.121 118.441 512.121 211.094 GPRESSURE: 49434000 -339.737 -0.0521818 141.965 193.159 539.193 412.379 148.99 559.939 332.195 PRESSAVG: 49434000 2.89832 -1.06755 25.2215 -1.06755 23.2035 8.17482 25.2215 8.17482 -26.575 GPRESSAVG: 49434000 5.44436 -0.972035 25.6285 -1.85701 22.6925 7.83388 24.4943 6.26676 -27.2426 TIMING: 49434000 CPU: 99642.8, 0.00928429/step Wall: 99642.8, 0.00928429/step, 1.4597 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49434000 1846.2360 10449.3326 6937.4778 104.1006 -81329.5554 489.5129 0.0000 0.0000 24217.0179 -37285.8775 307.7530 -61502.8954 -37104.3681 309.5487 157.1219 177.2168 348922.9924 -0.1577 0.2981 PRESSURE: 49434500 -361.296 -282.789 -128.664 -282.789 -18.2177 -254.444 -128.664 -254.444 295.855 GPRESSURE: 49434500 -328.57 -426.25 -173.688 -333.879 113.799 -281.554 106.022 -68.7215 179.089 PRESSAVG: 49434500 -36.8927 41.337 8.87456 41.337 31.8058 35.8639 8.87456 35.8639 2.54853 GPRESSAVG: 49434500 -39.6465 38.8667 10.3343 41.7174 31.769 35.8047 7.64729 37.2738 2.44584 TIMING: 49434500 CPU: 99647.5, 0.00934012/step Wall: 99647.5, 0.00934012/step, 1.46718 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49434500 1931.1578 10475.4541 6920.3245 94.9817 -82072.4062 755.0472 0.0000 0.0000 24440.7146 -37454.7263 310.5958 -61895.4409 -37273.9499 309.9088 -27.8862 -11.8940 348958.7815 -0.8461 -1.8105 LDB: ============= START OF LOAD BALANCING ============== 99649.9 LDB: ============== END OF LOAD BALANCING =============== 99649.9 LDB: =============== DONE WITH MIGRATION ================ 99649.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99650.3 LDB: Largest compute 454 load 0.043957 is 13.4% of average load 0.328390 LDB: Average compute 0.011259 is 3.4% of average load 0.328390 LDB: TIME 99650.3 LOAD: AVG 0.32839 MAX 0.352023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99650.3 LOAD: AVG 0.32839 MAX 0.352023 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99650.3 LOAD: AVG 0.32839 MAX 0.345856 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99650.3 LDB: =============== DONE WITH MIGRATION ================ 99650.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49435000 -930.149 176.061 -122.309 176.061 -445.641 218.986 -122.309 218.986 -528.546 GPRESSURE: 49435000 -818.578 256.851 96.9218 121.601 -434.023 267.208 -283.268 262.124 -588.819 PRESSAVG: 49435000 -56.7016 -50.9946 -24.5311 -50.9946 55.9221 -2.40866 -24.5311 -2.40866 -18.4994 GPRESSAVG: 49435000 -56.3848 -48.6603 -25.6005 -49.7769 58.1089 -2.02796 -24.0286 -3.95512 -18.7571 TIMING: 49435000 CPU: 99652.1, 0.00932769/step Wall: 99652.1, 0.00932769/step, 1.46393 hours remaining, 3951.109375 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: 49435000 1953.9645 10437.6885 6925.6428 87.3993 -81584.8642 516.4008 0.0000 0.0000 24300.7487 -37363.0196 308.8171 -61663.7683 -37186.3493 309.3900 -634.7786 -613.8066 349248.9658 -6.4263 -5.6777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49435000 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: 49435500 283.045 193.354 257.693 193.354 412.617 -195.506 257.693 -195.506 -384.924 GPRESSURE: 49435500 416.614 151.738 50.3657 72.2264 338.451 -158.932 296.06 -41.3024 -365.838 PRESSAVG: 49435500 11.6056 -8.31873 5.42508 -8.31873 10.291 -11.9713 5.42508 -11.9713 -15.9129 GPRESSAVG: 49435500 9.11206 -8.34758 4.49503 -9.69556 9.64599 -11.4933 3.96484 -12.1944 -15.1269 TIMING: 49435500 CPU: 99656.8, 0.00931894/step Wall: 99656.8, 0.00931894/step, 1.46126 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49435500 1961.9460 10469.3298 6899.9625 84.8728 -81424.1593 478.8688 0.0000 0.0000 24286.2661 -37242.9133 308.6330 -61529.1794 -37066.6962 311.0328 103.5793 129.7423 348591.0845 1.9946 1.2104 PRESSURE: 49436000 -316.731 -118.512 -46.6672 -118.512 -311.903 365.731 -46.6672 365.731 -16.4441 GPRESSURE: 49436000 -285.695 -181.926 95.7762 -69.1996 -333.515 348.891 36.0183 216.543 11.512 PRESSAVG: 49436000 13.7314 13.8028 68.6744 13.8028 -20.2343 43.578 68.6744 43.578 17.6781 GPRESSAVG: 49436000 13.5712 13.8564 68.8668 13.514 -21.2815 44.6714 69.2072 43.5452 17.6023 TIMING: 49436000 CPU: 99661.5, 0.00931533/step Wall: 99661.5, 0.00931533/step, 1.4594 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49436000 1868.5036 10426.0126 6946.2585 85.4491 -81664.0774 698.7758 0.0000 0.0000 24382.7544 -37256.3233 309.8592 -61639.0777 -37073.3445 310.7070 -215.0259 -202.5661 351310.0259 3.7251 3.2973 LDB: ============= START OF LOAD BALANCING ============== 99664.9 LDB: ============== END OF LOAD BALANCING =============== 99664.9 LDB: =============== DONE WITH MIGRATION ================ 99664.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99665.2 LDB: Largest compute 3083 load 0.045643 is 13.8% of average load 0.330174 LDB: Average compute 0.011279 is 3.4% of average load 0.330174 LDB: TIME 99665.2 LOAD: AVG 0.330174 MAX 0.353169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99665.2 LOAD: AVG 0.330174 MAX 0.353169 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99665.2 LOAD: AVG 0.330174 MAX 0.348013 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99665.2 LDB: =============== DONE WITH MIGRATION ================ 99665.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49436500 22.0778 256.106 -170.879 256.106 92.9636 37.0861 -170.879 37.0861 376.873 GPRESSURE: 49436500 88.5409 198.872 -202.188 111.427 238.864 -60.1168 -19.2707 -99.3413 200.967 PRESSAVG: 49436500 7.19353 37.819 59.9911 37.819 -29.9485 -23.7582 59.9911 -23.7582 -10.08 GPRESSAVG: 49436500 8.57744 38.1013 59.6162 40.2548 -30.6965 -24.1699 59.3655 -23.698 -10.0789 TIMING: 49436500 CPU: 99666.1, 0.00934532/step Wall: 99666.1, 0.00934532/step, 1.4628 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49436500 1855.2960 10574.3673 6923.1213 91.9642 -81645.3886 743.8089 0.0000 0.0000 24439.8732 -37016.9578 310.5851 -61456.8310 -36843.0961 310.5539 163.9713 176.1241 349989.4166 -10.9450 -10.7327 PRESSURE: 49437000 395.501 228.772 52.7265 228.772 535.748 -222.746 52.7265 -222.746 -461.576 GPRESSURE: 49437000 417.735 315.6 97.2587 135.379 489.826 -37.9637 -67.5731 -56.3734 -399.56 PRESSAVG: 49437000 45.4545 36.0829 35.6271 36.0829 -4.75898 6.60103 35.6271 6.60103 0.73791 GPRESSAVG: 49437000 46.0036 35.3889 34.8682 35.3996 -2.60127 6.74476 34.9726 8.09097 -1.00809 TIMING: 49437000 CPU: 99670.8, 0.00930557/step Wall: 99670.8, 0.00930557/step, 1.45529 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49437000 1869.5557 10501.8144 6990.6909 82.2258 -81538.2485 700.8284 0.0000 0.0000 24378.1184 -37015.0150 309.8003 -61393.1333 -36829.0225 310.8630 156.5574 169.3335 349946.3638 13.8112 14.1314 PRESSURE: 49437500 19.5867 -97.2786 120.127 -97.2786 -249.799 -375.145 120.127 -375.145 -221.501 GPRESSURE: 49437500 128.723 -88.2742 233.032 -22.0519 -237.172 -320.844 51.1236 -481.829 -292.972 PRESSAVG: 49437500 -17.6903 1.59462 8.974 1.59462 75.2332 7.99964 8.974 7.99964 -16.9275 GPRESSAVG: 49437500 -17.18 2.37281 10.1311 2.03337 75.7422 9.60473 10.1143 9.85375 -16.8306 TIMING: 49437500 CPU: 99675.4, 0.00928681/step Wall: 99675.4, 0.00928681/step, 1.45106 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49437500 1972.1851 10430.1718 6914.2408 91.5553 -81621.3308 669.6029 0.0000 0.0000 24187.2500 -37356.3249 307.3747 -61543.5748 -37182.8545 310.3458 -150.5713 -133.8073 350289.4502 13.5385 13.9106 LDB: ============= START OF LOAD BALANCING ============== 99679.8 LDB: ============== END OF LOAD BALANCING =============== 99679.8 LDB: =============== DONE WITH MIGRATION ================ 99679.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99680.1 LDB: Largest compute 3083 load 0.045401 is 13.8% of average load 0.329656 LDB: Average compute 0.011242 is 3.4% of average load 0.329656 LDB: TIME 99680.1 LOAD: AVG 0.329656 MAX 0.359547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99680.1 LOAD: AVG 0.329656 MAX 0.359547 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99680.1 LOAD: AVG 0.329656 MAX 0.347355 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99680.1 LDB: =============== DONE WITH MIGRATION ================ 99680.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49438000 298.878 -46.5714 71.6498 -46.5714 187.78 -24.4731 71.6498 -24.4731 -2.04026 GPRESSURE: 49438000 293.424 -13.8262 144.783 -3.61227 168.229 46.0195 43.502 -129.578 96.0283 PRESSAVG: 49438000 -24.0419 -45.8972 45.4047 -45.8972 -41.6461 -27.6966 45.4047 -27.6966 -20.9723 GPRESSAVG: 49438000 -25.0693 -45.2042 45.0571 -43.7824 -43.5424 -26.2925 42.3218 -27.662 -22.4968 TIMING: 49438000 CPU: 99680.1, 0.00936833/step Wall: 99680.1, 0.00936833/step, 1.4625 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49438000 1898.5610 10461.4319 6867.7291 89.0696 -81491.5344 523.3607 0.0000 0.0000 24086.6008 -37564.7813 306.0957 -61651.3821 -37400.6736 307.5874 161.5394 185.8938 350159.3219 -28.8868 -30.3695 PRESSURE: 49438500 417.131 -318.882 105.028 -318.882 191.772 -277.872 105.028 -277.872 339.454 GPRESSURE: 49438500 478.558 -357.783 104.678 -381.084 162.509 -275.884 -64.7038 -249.728 387.119 PRESSAVG: 49438500 52.4667 16.2721 28.3817 16.2721 -74.8816 50.8766 28.3817 50.8766 11.2511 GPRESSAVG: 49438500 51.7697 18.7888 27.845 14.5468 -74.8379 50.577 30.4556 49.6057 12.0459 TIMING: 49438500 CPU: 99684.8, 0.00929294/step Wall: 99684.8, 0.00929294/step, 1.44944 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49438500 1858.2940 10397.3545 6929.1811 89.0002 -81592.9171 576.3948 0.0000 0.0000 24100.3012 -37642.3913 306.2698 -61742.6925 -37466.0702 306.6803 316.1188 342.7288 349144.4700 -3.7213 -3.6741 PRESSURE: 49439000 -254.785 219.633 -130.239 219.633 548.73 424.706 -130.239 424.706 395.257 GPRESSURE: 49439000 -215.688 280.043 -11.8284 82.6579 699.065 303.411 -238.921 378.029 275.109 PRESSAVG: 49439000 46.8552 -28.5555 -4.75558 -28.5555 -34.7629 14.7894 -4.75558 14.7894 0.137162 GPRESSAVG: 49439000 45.4452 -29.6067 -4.38851 -29.9156 -33.868 14.8562 -5.45146 15.2435 -0.141721 TIMING: 49439000 CPU: 99689.4, 0.00923405/step Wall: 99689.4, 0.00923405/step, 1.43897 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49439000 1869.9568 10429.9529 6870.1980 97.6692 -81728.9219 625.6170 0.0000 0.0000 24372.5309 -37462.9971 309.7293 -61835.5280 -37272.7303 308.5001 229.7341 252.8288 349448.7732 4.0765 3.8118 LDB: ============= START OF LOAD BALANCING ============== 99694.6 LDB: ============== END OF LOAD BALANCING =============== 99694.6 LDB: =============== DONE WITH MIGRATION ================ 99694.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99695 LDB: Largest compute 3084 load 0.043418 is 13.2% of average load 0.328028 LDB: Average compute 0.011216 is 3.4% of average load 0.328028 LDB: TIME 99695 LOAD: AVG 0.328028 MAX 0.352807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99695 LOAD: AVG 0.328028 MAX 0.352807 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99695 LOAD: AVG 0.328028 MAX 0.345863 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99695 LDB: =============== DONE WITH MIGRATION ================ 99695 Info: useSync: 1 useProxySync: 0 PRESSURE: 49439500 -644.584 -56.8142 -68.161 -56.8142 -140.583 148.179 -68.161 148.179 32.8697 GPRESSURE: 49439500 -458.013 42.919 71.91 -98.2574 -215.129 273.864 -120.395 206.111 -51.6662 PRESSAVG: 49439500 -48.5063 -34.963 39.8185 -34.963 -12.4506 -6.3917 39.8185 -6.3917 -28.5306 GPRESSAVG: 49439500 -50.3845 -36.0422 40.8892 -35.5229 -12.4432 -5.81543 40.9771 -6.30123 -27.3448 TIMING: 49439500 CPU: 99694, 0.00926691/step Wall: 99694, 0.00926691/step, 1.44281 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49439500 1909.0590 10426.3736 6849.0169 99.4294 -81356.4268 577.1884 0.0000 0.0000 24319.8425 -37175.5169 309.0597 -61495.3594 -37004.6116 309.2959 -250.7659 -241.6028 349646.6818 -29.8292 -30.0575 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 -222.646 30.0234 -115.158 30.0234 -177.704 -8.69015 -115.158 -8.69015 269.591 GPRESSURE: 49440000 -174.493 -24.3771 -116.506 20.9854 -131.788 91.9686 -22.1732 -146.025 161.861 PRESSAVG: 49440000 16.6673 53.7596 -5.73671 53.7596 -13.1928 13.2249 -5.73671 13.2249 11.0331 GPRESSAVG: 49440000 16.4867 55.8281 -5.65651 55.5903 -11.6963 11.9886 -7.33531 11.5432 11.1293 TIMING: 49440000 CPU: 99698.7, 0.00937602/step Wall: 99698.7, 0.00937602/step, 1.45849 hours remaining, 3951.109375 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: 49440000 1944.1757 10359.4810 6823.9327 95.1314 -81379.5099 551.9292 0.0000 0.0000 24429.3130 -37175.5468 310.4509 -61604.8598 -36996.2140 309.6304 -43.5865 -48.1399 348872.9606 4.8358 5.3066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49440000 PRESSURE: 49440500 -312.266 -120.536 -118.2 -120.536 107.255 -224.438 -118.2 -224.438 5.32285 GPRESSURE: 49440500 -317.252 30.4942 -26.6547 -143.014 62.9512 -200.605 -135.701 -231.952 48.8507 PRESSAVG: 49440500 27.7459 14.8977 27.73 14.8977 -26.5392 -13.5877 27.73 -13.5877 -4.44687 GPRESSAVG: 49440500 30.153 15.1497 27.841 15.646 -27.6585 -15.0089 30.1409 -14.6631 -3.83559 TIMING: 49440500 CPU: 99703.4, 0.00931573/step Wall: 99703.4, 0.00931573/step, 1.44782 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49440500 1949.6450 10514.0946 6901.3963 87.6280 -81239.4668 333.1185 0.0000 0.0000 24299.3391 -37154.2453 308.7992 -61453.5844 -36981.9099 309.3463 -66.5627 -68.4833 348660.3330 -1.0801 -0.4470 LDB: ============= START OF LOAD BALANCING ============== 99709.6 LDB: ============== END OF LOAD BALANCING =============== 99709.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99709.6 LDB: ============= START OF LOAD BALANCING ============== 99709.9 LDB: Largest compute 3083 load 0.043157 is 13.1% of average load 0.329750 LDB: Average compute 0.011232 is 3.4% of average load 0.329750 LDB: TIME 99709.9 LOAD: AVG 0.32975 MAX 0.358992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99709.9 LOAD: AVG 0.32975 MAX 0.358992 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99709.9 LOAD: AVG 0.32975 MAX 0.347644 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99709.9 LDB: =============== DONE WITH MIGRATION ================ 99710 Info: useSync: 1 useProxySync: 0 PRESSURE: 49441000 -164.819 -29.157 -326.295 -29.157 -165.047 494.247 -326.295 494.247 -54.9402 GPRESSURE: 49441000 -86.1979 39.1717 -245.787 -116.502 -197.155 545.979 -156.747 417.366 -68.6846 PRESSAVG: 49441000 -29.4435 -8.39829 1.07691 -8.39829 74.3003 31.6664 1.07691 31.6664 6.11648 GPRESSAVG: 49441000 -29.3325 -8.55249 0.000736545 -9.26394 75.2512 32.7599 0.559307 28.911 6.90411 TIMING: 49441000 CPU: 99708, 0.0093797/step Wall: 99708, 0.0093797/step, 1.45646 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49441000 1946.1314 10413.3687 6874.2854 83.6498 -81608.3279 753.8486 0.0000 0.0000 24226.1652 -37310.8788 307.8693 -61537.0441 -37133.3238 309.7957 -128.2686 -117.3460 350599.7229 16.9911 17.6076 PRESSURE: 49441500 211.053 -111.737 -258.789 -111.737 366.561 194.14 -258.789 194.14 -229.482 GPRESSURE: 49441500 256.24 -178.298 -240.495 -60.3947 391.852 248.994 -339.221 172.043 -270.01 PRESSAVG: 49441500 -6.11887 15.0027 -11.6012 15.0027 15.7027 44.1333 -11.6012 44.1333 -5.18693 GPRESSAVG: 49441500 -6.19678 15.8755 -11.1206 16.6126 15.6135 45.1237 -13.7812 44.6828 -4.77705 TIMING: 49441500 CPU: 99712.7, 0.00926098/step Wall: 99712.7, 0.00926098/step, 1.43674 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49441500 1934.7650 10385.7634 6879.9079 83.8832 -81471.7103 718.3210 0.0000 0.0000 24389.6009 -37079.4689 309.9462 -61469.0699 -36903.8524 309.6424 116.0442 126.0273 348956.1659 1.4656 1.5465 PRESSURE: 49442000 355.42 42.3428 -441.793 42.3428 126.976 -227.106 -441.793 -227.106 -244.781 GPRESSURE: 49442000 393.917 17.8971 -391.898 97.27 129.723 -198.21 -420.358 -217.264 -259.613 PRESSAVG: 49442000 -13.9055 -4.14727 -28.6424 -4.14727 25.6349 18.4108 -28.6424 18.4108 7.17688 GPRESSAVG: 49442000 -12.6824 -4.00145 -26.677 -3.61673 25.3507 18.898 -29.1382 18.4922 6.29987 TIMING: 49442000 CPU: 99717.3, 0.0092956/step Wall: 99717.3, 0.00929561/step, 1.44082 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49442000 1898.6617 10537.0116 6887.3261 87.0311 -81301.9494 663.5147 0.0000 0.0000 24311.0429 -36917.3613 308.9479 -61228.4042 -36730.9981 310.3721 79.2048 88.0088 350259.9390 6.3021 6.3227 PRESSURE: 49442500 20.1237 -405.633 -385.727 -405.633 1107.03 -389.234 -385.727 -389.234 -512.172 GPRESSURE: 49442500 26.187 -320.139 -473.488 -156.473 1027.29 -554.553 -222.575 -128.361 -447.393 PRESSAVG: 49442500 -3.35747 55.5186 1.26963 55.5186 57.6964 39.1645 1.26963 39.1645 38.0487 GPRESSAVG: 49442500 -4.50441 56.1477 0.516499 53.7191 59.8078 35.2672 -0.866705 39.9404 36.9681 TIMING: 49442500 CPU: 99722, 0.00932616/step Wall: 99722, 0.00932616/step, 1.44426 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49442500 1894.1254 10413.8457 6869.9376 106.3461 -81542.7733 692.7360 0.0000 0.0000 24495.6944 -37070.0880 311.2945 -61565.7824 -36884.6547 310.2361 204.9932 202.0269 349838.6301 30.7958 30.7572 LDB: ============= START OF LOAD BALANCING ============== 99724.5 LDB: ============== END OF LOAD BALANCING =============== 99724.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99724.5 LDB: ============= START OF LOAD BALANCING ============== 99724.8 LDB: Largest compute 3083 load 0.042958 is 13.1% of average load 0.328733 LDB: Average compute 0.011237 is 3.4% of average load 0.328733 LDB: TIME 99724.8 LOAD: AVG 0.328733 MAX 0.358017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99724.8 LOAD: AVG 0.328733 MAX 0.358017 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99724.8 LOAD: AVG 0.328733 MAX 0.346211 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99724.8 LDB: =============== DONE WITH MIGRATION ================ 99724.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49443000 -344.93 9.79729 -280.051 9.79729 185.069 -32.3104 -280.051 -32.3104 327.136 GPRESSURE: 49443000 -238.269 -91.4675 -195.154 -109.843 247.199 34.3718 -80.9803 -73.9767 296.085 PRESSAVG: 49443000 -60.973 38.9312 8.00328 38.9312 58.6281 6.9533 8.00328 6.9533 -8.98219 GPRESSAVG: 49443000 -62.5221 39.1907 6.79069 37.6561 60.3997 6.99285 6.61808 5.69821 -9.76733 TIMING: 49443000 CPU: 99726.6, 0.00928817/step Wall: 99726.6, 0.00928817/step, 1.43709 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49443000 1845.1618 10298.3124 6831.7123 77.6413 -81262.9482 501.4618 0.0000 0.0000 24396.3389 -37312.3197 310.0318 -61708.6586 -37128.7117 309.9878 55.7584 101.6716 351119.5209 -3.7757 -3.9632 PRESSURE: 49443500 -506.094 125.504 270.441 125.504 76.3738 153.304 270.441 153.304 -276.293 GPRESSURE: 49443500 -480.9 161.403 254.632 154.05 181.56 140.63 191.135 123.375 -297.539 PRESSAVG: 49443500 -52.8497 70.8604 -10.2455 70.8604 -7.18526 18.7479 -10.2455 18.7479 10.7097 GPRESSAVG: 49443500 -51.9453 70.9064 -11.4266 71.4735 -7.00532 19.0509 -11.2405 16.5047 9.96024 TIMING: 49443500 CPU: 99731.3, 0.00924749/step Wall: 99731.3, 0.00924749/step, 1.42951 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49443500 1917.2160 10423.9039 6838.0534 78.5404 -81527.3653 696.1297 0.0000 0.0000 24199.0150 -37374.5068 307.5242 -61573.5219 -37198.5718 308.6507 -235.3377 -198.9595 349696.0973 -16.4417 -16.3301 PRESSURE: 49444000 345.664 81.1245 260.775 81.1245 105.704 -159.079 260.775 -159.079 298.541 GPRESSURE: 49444000 272.512 63.4886 171.77 22.2404 186.004 47.4211 189.299 -160.281 342.558 PRESSAVG: 49444000 -37.9949 0.389367 35.8888 0.389367 17.6635 0.551042 35.8888 0.551042 -14.4387 GPRESSAVG: 49444000 -36.4845 -0.998871 37.0836 -0.091454 17.1019 -0.152975 32.858 1.47292 -15.0848 TIMING: 49444000 CPU: 99735.9, 0.00924923/step Wall: 99735.9, 0.00924923/step, 1.42849 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49444000 1878.3411 10372.3738 6924.6314 76.1482 -81644.7524 708.0846 0.0000 0.0000 24186.1882 -37498.9851 307.3612 -61685.1733 -37326.6249 308.5721 249.9695 267.0246 349660.9447 -11.5900 -11.4891 LDB: ============= START OF LOAD BALANCING ============== 99739.3 LDB: ============== END OF LOAD BALANCING =============== 99739.3 LDB: =============== DONE WITH MIGRATION ================ 99739.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99739.6 LDB: Largest compute 454 load 0.042988 is 13.0% of average load 0.329854 LDB: Average compute 0.011273 is 3.4% of average load 0.329854 LDB: TIME 99739.7 LOAD: AVG 0.329854 MAX 0.349892 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99739.7 LOAD: AVG 0.329854 MAX 0.349892 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99739.7 LOAD: AVG 0.329854 MAX 0.346691 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99739.7 LDB: =============== DONE WITH MIGRATION ================ 99739.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49444500 170.371 -91.2637 7.81948 -91.2637 -50.2114 112.897 7.81948 112.897 235.322 GPRESSURE: 49444500 131.241 -315.409 -4.1063 -24.5936 -12.6911 93.0294 19.4686 20.568 262.804 PRESSAVG: 49444500 -61.0895 28.5992 -31.3923 28.5992 -42.4325 -31.3147 -31.3923 -31.3147 12.9179 GPRESSAVG: 49444500 -61.432 27.6209 -32.1331 28.3946 -40.7915 -29.9784 -30.4045 -31.608 11.4859 TIMING: 49444500 CPU: 99740.5, 0.00933093/step Wall: 99740.5, 0.00933092/step, 1.43981 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49444500 1868.1840 10478.0060 6856.5338 100.7258 -81295.4542 372.4397 0.0000 0.0000 24112.5971 -37506.9679 306.4260 -61619.5650 -37338.1324 308.2352 118.4938 127.1180 350330.4515 -30.2013 -30.2459 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 180.292 -269.14 -28.2825 -269.14 391.957 -140.957 -28.2825 -140.957 699.642 GPRESSURE: 49445000 146.88 -253.16 -144.8 -364.83 426.301 -211.198 -143.236 -176.753 747.129 PRESSAVG: 49445000 -39.21 66.3317 -30.5049 66.3317 41.5026 28.6305 -30.5049 28.6305 1.94448 GPRESSAVG: 49445000 -37.9224 67.3649 -31.1912 67.4719 43.6629 27.6217 -31.1488 27.291 2.74679 TIMING: 49445000 CPU: 99745.2, 0.0093062/step Wall: 99745.2, 0.0093062/step, 1.43471 hours remaining, 3951.109375 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: 49445000 1898.0867 10430.1230 6847.1345 106.8233 -81551.2326 699.4726 0.0000 0.0000 24268.2900 -37301.3026 308.4046 -61569.5926 -37125.3203 309.1377 423.9636 440.1032 349314.2924 1.4124 2.8291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49445000 PRESSURE: 49445500 -388.477 19.5619 -70.4029 19.5619 -148.245 -34.8545 -70.4029 -34.8545 -25.1241 GPRESSURE: 49445500 -329.413 89.3017 -34.3225 121.24 -201.107 162.241 -19.2984 -175.134 97.1718 PRESSAVG: 49445500 -66.7252 26.2293 -28.3311 26.2293 43.062 -43.2054 -28.3311 -43.2054 28.4823 GPRESSAVG: 49445500 -66.3149 27.2308 -27.2928 26.9502 44.2717 -43.8745 -27.9803 -43.601 26.8776 TIMING: 49445500 CPU: 99749.8, 0.00924884/step Wall: 99749.8, 0.00924884/step, 1.42458 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49445500 1882.5092 10327.8820 6851.1171 93.6378 -81181.5723 280.8485 0.0000 0.0000 24350.3988 -37395.1788 309.4480 -61745.5776 -37218.1871 310.0688 -187.2819 -144.4496 349799.8925 1.6064 1.6115 LDB: ============= START OF LOAD BALANCING ============== 99754.1 LDB: ============== END OF LOAD BALANCING =============== 99754.1 LDB: =============== DONE WITH MIGRATION ================ 99754.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99754.5 LDB: Largest compute 454 load 0.043422 is 13.1% of average load 0.330259 LDB: Average compute 0.011271 is 3.4% of average load 0.330259 LDB: TIME 99754.5 LOAD: AVG 0.330259 MAX 0.35372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99754.5 LOAD: AVG 0.330259 MAX 0.35372 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99754.5 LOAD: AVG 0.330259 MAX 0.347953 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99754.5 LDB: =============== DONE WITH MIGRATION ================ 99754.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49446000 242.887 -18.3077 -121.002 -18.3077 380.254 -46.8418 -121.002 -46.8418 109.14 GPRESSURE: 49446000 287.96 167.759 -96.2039 79.0036 378.068 -66.4919 -42.0097 54.4312 158.331 PRESSAVG: 49446000 -90.3471 10.6427 -3.52249 10.6427 93.5043 -17.4318 -3.52249 -17.4318 18.5881 GPRESSAVG: 49446000 -88.4959 10.7125 -2.26405 7.99215 93.5917 -17.7039 -2.6733 -16.1875 17.5352 TIMING: 49446000 CPU: 99754.5, 0.00927326/step Wall: 99754.5, 0.00927326/step, 1.42705 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49446000 1931.0883 10460.2808 6917.9521 96.2955 -81453.1511 440.7529 0.0000 0.0000 24540.9270 -37065.8545 311.8693 -61606.7815 -36894.6319 309.9070 244.0937 274.7865 349072.5008 7.2484 7.5437 PRESSURE: 49446500 262.06 146.328 -82.7072 146.328 281.578 -369.247 -82.7072 -369.247 726.295 GPRESSURE: 49446500 302.484 90.5352 -289.063 51.1223 222.722 -271.095 -117.243 -83.003 791.759 PRESSAVG: 49446500 -87.7568 9.12032 29.6068 9.12032 136.439 -73.8329 29.6068 -73.8329 -3.11009 GPRESSAVG: 49446500 -88.1995 10.7774 32.4191 7.60704 136.596 -75.1825 28.2083 -72.6455 -2.07045 TIMING: 49446500 CPU: 99759.1, 0.00920502/step Wall: 99759.1, 0.00920501/step, 1.41527 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49446500 1877.1385 10513.0700 6853.5946 96.3355 -81445.5656 635.8525 0.0000 0.0000 24332.0922 -37137.4822 309.2154 -61469.5744 -36955.2435 310.8674 423.3110 438.9883 350408.3531 15.1905 15.4422 PRESSURE: 49447000 -85.9388 -132.255 105.147 -132.255 -30.2406 -420.32 105.147 -420.32 525.43 GPRESSURE: 49447000 -41.4139 -177.443 -12.7237 -278.347 -49.7262 -445.33 167.16 -397.525 564.426 PRESSAVG: 49447000 -77.1583 10.3921 -11.5531 10.3921 98.5062 2.26282 -11.5531 2.26282 1.04503 GPRESSAVG: 49447000 -75.932 9.01093 -9.17839 9.45257 98.2203 1.70104 -10.1105 -2.42852 1.30781 TIMING: 49447000 CPU: 99763.7, 0.00926105/step Wall: 99763.7, 0.00926106/step, 1.4226 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49447000 1934.7193 10500.9093 6864.2983 92.2011 -81259.2426 522.6009 0.0000 0.0000 24431.5093 -36913.0045 310.4788 -61344.5138 -36727.7606 310.4346 136.4168 157.7620 349973.6656 7.4643 7.8654 LDB: ============= START OF LOAD BALANCING ============== 99769 LDB: ============== END OF LOAD BALANCING =============== 99769 LDB: =============== DONE WITH MIGRATION ================ 99769 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99769.3 LDB: Largest compute 3084 load 0.046360 is 14.1% of average load 0.329296 LDB: Average compute 0.011227 is 3.4% of average load 0.329296 LDB: TIME 99769.3 LOAD: AVG 0.329296 MAX 0.350097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99769.3 LOAD: AVG 0.329296 MAX 0.350097 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99769.3 LOAD: AVG 0.329296 MAX 0.34718 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99769.3 LDB: =============== DONE WITH MIGRATION ================ 99769.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49447500 -183.001 -42.8946 -669.327 -42.8946 63.8496 -98.5157 -669.327 -98.5157 -141.356 GPRESSURE: 49447500 -110.445 1.42101 -488.352 -142.018 57.9664 -38.6448 -550.744 -220.66 -143.267 PRESSAVG: 49447500 -71.7642 55.0165 8.66414 55.0165 103.405 -8.29356 8.66414 -8.29356 -16.1273 GPRESSAVG: 49447500 -72.5726 53.6998 9.97293 55.3052 103.068 -8.63229 8.25425 -6.44244 -14.9585 TIMING: 49447500 CPU: 99768.4, 0.00931562/step Wall: 99768.4, 0.00931562/step, 1.42969 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49447500 1905.5743 10511.3265 6916.2265 90.7267 -81001.5776 467.0343 0.0000 0.0000 24391.9750 -36718.7143 309.9764 -61110.6894 -36549.2765 310.7556 -86.8358 -65.2487 350524.2092 5.1711 5.1789 PRESSURE: 49448000 656.038 231.074 -172.625 231.074 223.867 137.655 -172.625 137.655 449.954 GPRESSURE: 49448000 653.519 172.948 -125.453 141.691 286.325 348.481 -145.209 -73.9036 507.489 PRESSAVG: 49448000 -78.3409 51.0943 -19.8063 51.0943 73.3706 28.5754 -19.8063 28.5754 -12.5891 GPRESSAVG: 49448000 -78.7697 52.6231 -19.8763 50.1951 74.7789 28.1551 -17.9313 29.0669 -14.0041 TIMING: 49448000 CPU: 99773, 0.00924293/step Wall: 99773, 0.00924293/step, 1.41725 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49448000 1902.0562 10416.2302 6850.1810 87.8770 -81244.9608 657.4255 0.0000 0.0000 24347.7071 -36983.4837 309.4138 -61331.1908 -36804.7238 310.6111 443.2864 482.4443 350615.5356 -5.8531 -5.9983 PRESSURE: 49448500 -218.57 47.4444 131.226 47.4444 183.745 -117.699 131.226 -117.699 -26.9031 GPRESSURE: 49448500 -140.838 -46.9433 220.801 -42.5709 181.919 -170.925 -184.764 -7.38802 -47.0416 PRESSAVG: 49448500 -26.6206 17.9341 39.9923 17.9341 18.5674 13.4249 39.9923 13.4249 -10.2432 GPRESSAVG: 49448500 -29.8137 15.4973 38.8304 19.7952 18.2379 12.566 39.5579 14.0252 -10.4605 TIMING: 49448500 CPU: 99777.6, 0.00930744/step Wall: 99777.6, 0.00930744/step, 1.42585 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49448500 1878.2786 10518.0760 6863.2571 87.6185 -80977.0271 448.8534 0.0000 0.0000 24459.4655 -36721.4779 310.8341 -61180.9434 -36553.2945 310.2690 -20.5761 -1.9870 351308.7382 -6.0988 -7.3455 LDB: ============= START OF LOAD BALANCING ============== 99783.8 LDB: ============== END OF LOAD BALANCING =============== 99783.8 LDB: =============== DONE WITH MIGRATION ================ 99783.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99784.2 LDB: Largest compute 732 load 0.042412 is 12.9% of average load 0.328835 LDB: Average compute 0.011270 is 3.4% of average load 0.328835 LDB: TIME 99784.2 LOAD: AVG 0.328835 MAX 0.351362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99784.2 LOAD: AVG 0.328835 MAX 0.351362 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99784.2 LOAD: AVG 0.328835 MAX 0.346393 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99784.2 LDB: =============== DONE WITH MIGRATION ================ 99784.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49449000 351.019 171.704 58.1258 171.704 -657.815 236.966 58.1258 236.966 38.0735 GPRESSURE: 49449000 292.344 11.194 99.5621 234.04 -605.085 261.876 114.673 86.5333 65.4831 PRESSAVG: 49449000 -11.596 19.187 94.8163 19.187 38.0302 5.12752 94.8163 5.12752 -0.816126 GPRESSAVG: 49449000 -14.0056 20.1194 94.1342 17.6895 38.4309 3.98874 98.1687 5.47937 0.220546 TIMING: 49449000 CPU: 99782.3, 0.00935312/step Wall: 99782.3, 0.00935312/step, 1.43155 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49449000 1922.1968 10354.3398 6867.3354 88.9761 -81172.6710 477.7390 0.0000 0.0000 24593.1596 -36868.9242 312.5331 -61462.0839 -36692.3147 311.4946 -89.5742 -82.4195 351156.3522 8.5394 8.2153 PRESSURE: 49449500 81.9177 323.719 243.836 323.719 514.56 93.1346 243.836 93.1346 197.371 GPRESSURE: 49449500 153.257 524.128 273.595 172.967 444.409 111.556 115.288 32.8361 228.914 PRESSAVG: 49449500 -35.2977 76.1524 66.315 76.1524 -1.27655 57.3006 66.315 57.3006 17.8502 GPRESSAVG: 49449500 -34.0075 76.502 64.8965 75.1753 -1.43679 57.9255 66.695 57.2498 17.4763 TIMING: 49449500 CPU: 99786.9, 0.00925146/step Wall: 99786.9, 0.00925146/step, 1.4147 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49449500 1883.7340 10490.2649 6860.6706 89.3994 -81619.0010 768.4502 0.0000 0.0000 24542.6125 -36983.8694 311.8907 -61526.4819 -36801.4572 311.1701 264.6161 275.5267 349559.2979 -6.2414 -5.9893 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 -544.244 146.592 111.398 146.592 -43.4132 12.6139 111.398 12.6139 64.1995 GPRESSURE: 49450000 -565.06 -11.028 127.494 167.003 -151.894 165.523 159.725 185.701 194.299 PRESSAVG: 49450000 2.75448 41.5803 54.6304 41.5803 8.09584 6.68022 54.6304 6.68022 20.5855 GPRESSAVG: 49450000 -0.60939 43.2853 52.4991 40.6618 8.30951 6.48732 53.8272 7.52618 20.1767 TIMING: 49450000 CPU: 99791.6, 0.00928856/step Wall: 99791.6, 0.00928856/step, 1.41908 hours remaining, 3951.109375 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: 49450000 1915.5994 10501.1202 6828.1214 103.7327 -81136.9570 638.2603 0.0000 0.0000 24490.3117 -36659.8113 311.2261 -61150.1230 -36473.5179 311.4241 -174.4858 -174.2185 350389.4985 10.4786 9.2923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49450000 PRESSURE: 49450500 -66.9139 323.468 54.4467 323.468 -19.6124 -173.108 54.4467 -173.108 -135.96 GPRESSURE: 49450500 -153.307 175.236 51.1599 356.821 107.331 -240.764 -72.6505 -236.611 -106.443 PRESSAVG: 49450500 18.4064 31.4404 -6.38275 31.4404 -2.34853 -2.76729 -6.38275 -2.76729 -26.9045 GPRESSAVG: 49450500 18.9664 31.6991 -7.87895 30.5458 -1.30528 -3.03578 -6.36836 -1.39934 -26.0989 TIMING: 49450500 CPU: 99796.2, 0.00927076/step Wall: 99796.2, 0.00927076/step, 1.41508 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49450500 1894.8608 10445.1054 6870.6552 87.9983 -81456.6389 739.2442 0.0000 0.0000 24525.2008 -36893.5742 311.6694 -61418.7749 -36711.6158 311.6495 -74.1622 -50.8064 351619.7823 -3.6155 -2.8126 LDB: ============= START OF LOAD BALANCING ============== 99798.7 LDB: ============== END OF LOAD BALANCING =============== 99798.7 LDB: =============== DONE WITH MIGRATION ================ 99798.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99799 LDB: Largest compute 3083 load 0.045099 is 13.8% of average load 0.327603 LDB: Average compute 0.011167 is 3.4% of average load 0.327603 LDB: TIME 99799 LOAD: AVG 0.327603 MAX 0.350125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99799 LOAD: AVG 0.327603 MAX 0.350125 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99799 LOAD: AVG 0.327603 MAX 0.345315 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99799 LDB: =============== DONE WITH MIGRATION ================ 99799 Info: useSync: 1 useProxySync: 0 PRESSURE: 49451000 314.153 347.457 81.5476 347.457 260.067 -109.288 81.5476 -109.288 878.732 GPRESSURE: 49451000 408.144 305.972 108.381 343.964 284.676 -53.4446 91.8319 155.819 875.837 PRESSAVG: 49451000 -37.8239 -12.7663 -4.53467 -12.7663 -53.0871 42.1969 -4.53467 42.1969 -26.9182 GPRESSAVG: 49451000 -40.6379 -10.6324 -5.6376 -13.4729 -52.7812 42.1685 -3.33992 39.2116 -26.1887 TIMING: 49451000 CPU: 99800.8, 0.00925422/step Wall: 99800.8, 0.00925422/step, 1.41127 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49451000 1879.9307 10381.0748 6842.9953 84.8019 -81496.9261 893.9093 0.0000 0.0000 24500.9329 -36913.2811 311.3610 -61414.2141 -36723.5344 310.3443 484.3174 522.8856 352543.0534 -39.2764 -39.8693 PRESSURE: 49451500 -30.6106 227.192 268.88 227.192 122.982 246.554 268.88 246.554 140.579 GPRESSURE: 49451500 74.5626 55.8243 112.25 300.129 159.962 128.149 225.182 112.822 77.3672 PRESSAVG: 49451500 -24.0671 -22.2588 42.9357 -22.2588 71.3823 -15.2671 42.9357 -15.2671 -2.66336 GPRESSAVG: 49451500 -26.8063 -19.763 42.22 -24.0485 71.5485 -15.9024 40.9174 -14.1177 -2.36567 TIMING: 49451500 CPU: 99805.5, 0.00930887/step Wall: 99805.5, 0.00930887/step, 1.41831 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49451500 1888.5016 10263.7174 6897.7302 90.5626 -81255.3333 588.4428 0.0000 0.0000 24365.1218 -37161.2569 309.6351 -61526.3787 -36985.7298 310.3379 77.6500 103.9639 351108.4579 14.8840 14.1255 PRESSURE: 49452000 206.995 74.958 50.7159 74.958 -47.5175 -52.9276 50.7159 -52.9276 55.1948 GPRESSURE: 49452000 186.898 1.01751 10.1215 33.9101 17.9129 -59.5229 34.3916 -37.859 86.2908 PRESSAVG: 49452000 -24.2741 28.7034 4.43245 28.7034 -2.08544 20.745 4.43245 20.745 8.5277 GPRESSAVG: 49452000 -24.3633 27.6663 3.61643 30.2728 -2.89545 19.7069 3.61376 19.8434 8.18455 TIMING: 49452000 CPU: 99810.1, 0.00924388/step Wall: 99810.1, 0.00924388/step, 1.40712 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49452000 1942.8657 10445.1817 6860.6539 80.7600 -81388.6869 626.5522 0.0000 0.0000 24400.0066 -37032.6667 310.0785 -61432.6734 -36849.9137 309.5719 71.5576 97.0340 350834.1324 -5.9439 -6.3581 LDB: ============= START OF LOAD BALANCING ============== 99813.5 LDB: ============== END OF LOAD BALANCING =============== 99813.5 LDB: =============== DONE WITH MIGRATION ================ 99813.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99813.9 LDB: Largest compute 3083 load 0.041968 is 12.8% of average load 0.327332 LDB: Average compute 0.011206 is 3.4% of average load 0.327332 LDB: TIME 99813.9 LOAD: AVG 0.327332 MAX 0.356435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99813.9 LOAD: AVG 0.327332 MAX 0.356435 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99813.9 LOAD: AVG 0.327332 MAX 0.345052 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99813.9 LDB: =============== DONE WITH MIGRATION ================ 99813.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49452500 -202.523 -206.805 203.057 -206.805 116.857 -317.855 203.057 -317.855 -273.207 GPRESSURE: 49452500 -168.421 -333.739 9.22167 -64.1671 27.2897 -188.365 130.426 -375.494 -119.057 PRESSAVG: 49452500 6.84778 33.0059 1.0477 33.0059 50.4459 -97.673 1.0477 -97.673 -4.6364 GPRESSAVG: 49452500 7.6672 33.0542 -0.539648 32.1423 50.1478 -94.6344 -0.175099 -97.8811 -4.9662 TIMING: 49452500 CPU: 99814.7, 0.00926004/step Wall: 99814.7, 0.00926005/step, 1.4083 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49452500 1977.4053 10368.9208 6824.4387 89.3569 -81231.7435 590.2049 0.0000 0.0000 24276.1437 -37105.2731 308.5044 -61381.4168 -36927.8494 309.9220 -119.6244 -86.7294 352209.5649 17.5524 17.6163 PRESSURE: 49453000 323.073 135.511 24.392 135.511 1067.64 82.4794 24.392 82.4794 -415.03 GPRESSURE: 49453000 297.79 76.7937 -74.2394 -54.0454 978.147 -15.6628 -120.563 221.714 -200.821 PRESSAVG: 49453000 19.1411 38.2796 -5.3131 38.2796 5.38948 -28.9917 -5.3131 -28.9917 -3.114 GPRESSAVG: 49453000 19.4668 37.1093 -4.08154 38.1758 6.63373 -28.4538 -4.40449 -26.8188 -4.56805 TIMING: 49453000 CPU: 99819.4, 0.00923575/step Wall: 99819.4, 0.00923575/step, 1.40332 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49453000 1932.5180 10448.8988 6913.8369 96.4321 -81357.9111 651.6860 0.0000 0.0000 24637.0085 -36677.5306 313.0903 -61314.5391 -36509.0500 310.6077 325.2261 358.3722 351573.2794 7.1389 7.1775 PRESSURE: 49453500 -45.6772 319.436 221.147 319.436 -448.596 12.4809 221.147 12.4809 -172.257 GPRESSURE: 49453500 -14.5343 331.433 87.4117 98.615 -293.189 -23.7694 88.8072 270.641 -232.372 PRESSAVG: 49453500 -31.2199 60.7724 43.788 60.7724 26.5774 -16.4691 43.788 -16.4691 -23.4425 GPRESSAVG: 49453500 -31.2706 57.6836 42.9162 62.8909 27.869 -16.1969 42.7811 -15.4736 -23.5159 TIMING: 49453500 CPU: 99824, 0.00923247/step Wall: 99824, 0.00923247/step, 1.40154 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49453500 1897.8789 10390.1817 6795.3689 97.9311 -81055.7176 544.0628 0.0000 0.0000 24693.0297 -36637.2646 313.8022 -61330.2942 -36453.7852 311.1934 -222.1768 -180.0316 352467.4272 -9.3616 -8.9725 LDB: ============= START OF LOAD BALANCING ============== 99828.3 LDB: ============== END OF LOAD BALANCING =============== 99828.3 LDB: =============== DONE WITH MIGRATION ================ 99828.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99828.7 LDB: Largest compute 454 load 0.043457 is 13.3% of average load 0.327413 LDB: Average compute 0.011166 is 3.4% of average load 0.327413 LDB: TIME 99828.7 LOAD: AVG 0.327413 MAX 0.353823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99828.7 LOAD: AVG 0.327413 MAX 0.353823 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99828.7 LOAD: AVG 0.327413 MAX 0.345174 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99828.7 LDB: =============== DONE WITH MIGRATION ================ 99828.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49454000 -773.927 -166.179 419.181 -166.179 651.177 -222.732 419.181 -222.732 161.547 GPRESSURE: 49454000 -564.638 -225.393 504.682 -8.01191 533.467 -225.205 380.218 -338.192 155.356 PRESSAVG: 49454000 -29.1404 17.8391 -11.7779 17.8391 6.59975 -44.5269 -11.7779 -44.5269 -9.61898 GPRESSAVG: 49454000 -29.249 19.1217 -11.3623 19.8073 5.23513 -43.366 -12.8076 -47.4302 -10.5171 TIMING: 49454000 CPU: 99828.6, 0.00924526/step Wall: 99828.6, 0.00924526/step, 1.4022 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49454000 1942.6666 10346.4137 6881.5033 92.3614 -81222.4521 786.1787 0.0000 0.0000 24359.6165 -36813.7119 309.5652 -61173.3284 -36638.0242 311.7894 12.9322 41.3949 352123.3134 -10.7199 -11.5103 PRESSURE: 49454500 -257.746 137.806 -288.126 137.806 369.512 265.167 -288.126 265.167 56.6482 GPRESSURE: 49454500 -147.86 91.4343 -13.9561 37.9044 332.766 335.839 -165.13 302.687 69.1936 PRESSAVG: 49454500 13.9489 64.4708 -33.6432 64.4708 50.3574 -11.787 -33.6432 -11.787 3.09087 GPRESSAVG: 49454500 12.737 65.7345 -32.2117 65.2877 49.2336 -12.5225 -32.7754 -11.3242 2.42283 TIMING: 49454500 CPU: 99833.2, 0.00923473/step Wall: 99833.2, 0.00923473/step, 1.39932 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49454500 1924.6595 10259.6022 6873.7172 84.6478 -81344.6231 609.6090 0.0000 0.0000 24579.0035 -37013.3840 312.3532 -61592.3875 -36832.3375 311.0803 56.1379 84.6999 349887.3179 22.4657 21.4645 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 -145.698 185.237 -130.847 185.237 -201.826 -59.8792 -130.847 -59.8792 -619.718 GPRESSURE: 49455000 -129.597 187.334 -147.794 87.9382 -170.234 133.573 -84.6241 -118.378 -612.451 PRESSAVG: 49455000 25.422 26.5169 -23.0571 26.5169 -14.3934 19.9984 -23.0571 19.9984 -18.0139 GPRESSAVG: 49455000 24.8403 26.4617 -24.3946 24.5287 -14.5375 18.7545 -23.5077 22.108 -18.452 TIMING: 49455000 CPU: 99837.9, 0.00929397/step Wall: 99837.9, 0.00929397/step, 1.407 hours remaining, 3951.109375 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: 49455000 1896.3603 10380.1001 6890.3524 74.7982 -81463.3875 639.4390 0.0000 0.0000 24283.5075 -37298.8300 308.5980 -61582.3375 -37115.2375 309.9207 -322.4138 -304.0940 351704.9767 -2.3284 -2.7164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49455000 LDB: ============= START OF LOAD BALANCING ============== 99843.1 LDB: ============== END OF LOAD BALANCING =============== 99843.1 LDB: =============== DONE WITH MIGRATION ================ 99843.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99843.5 LDB: Largest compute 3083 load 0.044169 is 13.4% of average load 0.328627 LDB: Average compute 0.011195 is 3.4% of average load 0.328627 LDB: TIME 99843.5 LOAD: AVG 0.328627 MAX 0.356038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99843.5 LOAD: AVG 0.328627 MAX 0.356038 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99843.5 LOAD: AVG 0.328627 MAX 0.345775 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99843.5 LDB: =============== DONE WITH MIGRATION ================ 99843.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49455500 -413.526 -13.9083 -429.861 -13.9083 -459.74 138.014 -429.861 138.014 -781.225 GPRESSURE: 49455500 -333.61 12.644 -509.751 12.5837 -433.635 136.559 -351.223 -10.1008 -785.343 PRESSAVG: 49455500 27.1995 44.7526 8.01047 44.7526 -9.2515 26.7894 8.01047 26.7894 1.56659 GPRESSAVG: 49455500 27.3321 44.6431 9.13258 46.13 -7.53382 26.8449 7.12878 27.5839 1.23677 TIMING: 49455500 CPU: 99842.5, 0.00929016/step Wall: 99842.5, 0.00929016/step, 1.40514 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49455500 1902.8344 10469.1035 6882.2998 93.7183 -81448.7132 501.7988 0.0000 0.0000 24350.2906 -37248.6677 309.4467 -61598.9583 -37079.4591 308.5045 -551.4970 -517.5293 351136.0818 6.5049 7.0117 PRESSURE: 49456000 -104.902 -54.8196 -408.451 -54.8196 148.304 -93.3459 -408.451 -93.3459 147.257 GPRESSURE: 49456000 -80.9568 -2.21419 -362.297 -110.017 189.013 88.7325 -374.95 -241.33 168.732 PRESSAVG: 49456000 23.2737 59.5337 15.4271 59.5337 55.7079 -27.6803 15.4271 -27.6803 8.849 GPRESSAVG: 49456000 23.0543 58.4109 14.0264 59.7139 54.2945 -27.9805 17.5852 -27.7445 9.04615 TIMING: 49456000 CPU: 99847.1, 0.00925168/step Wall: 99847.1, 0.00925168/step, 1.39803 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49456000 1914.5875 10417.6735 6891.7622 93.7116 -81527.2782 788.9036 0.0000 0.0000 24427.9266 -36992.7131 310.4333 -61420.6397 -36827.4683 309.8925 63.5531 92.2627 349513.7573 29.2769 28.7983 PRESSURE: 49456500 -194.293 192.907 -92.8561 192.907 -533.502 -333.108 -92.8561 -333.108 -18.5138 GPRESSURE: 49456500 -264.359 100.658 228.104 173.727 -470.771 -170.228 -101.237 -420.382 -25.7262 PRESSAVG: 49456500 -9.51448 -8.70963 1.61938 -8.70963 -13.8689 -37.2843 1.61938 -37.2843 -11.6817 GPRESSAVG: 49456500 -12.3017 -9.59862 1.00612 -8.16548 -13.1659 -37.1822 0.159585 -38.0269 -11.9983 TIMING: 49456500 CPU: 99851.8, 0.00924529/step Wall: 99851.8, 0.00924529/step, 1.39578 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49456500 1925.7872 10507.4929 6846.1732 104.9338 -81236.8123 516.4309 0.0000 0.0000 24256.3850 -37079.6093 308.2533 -61335.9943 -36902.7137 310.6106 -248.7697 -253.6188 350235.7458 -11.6884 -12.4886 LDB: ============= START OF LOAD BALANCING ============== 99857.9 LDB: ============== END OF LOAD BALANCING =============== 99857.9 LDB: =============== DONE WITH MIGRATION ================ 99857.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99858.3 LDB: Largest compute 1766 load 0.043948 is 13.3% of average load 0.329461 LDB: Average compute 0.011225 is 3.4% of average load 0.329461 LDB: TIME 99858.3 LOAD: AVG 0.329461 MAX 0.354744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99858.3 LOAD: AVG 0.329461 MAX 0.354744 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99858.3 LOAD: AVG 0.329461 MAX 0.347326 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99858.3 LDB: =============== DONE WITH MIGRATION ================ 99858.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49457000 -270.249 -184.935 -136.465 -184.935 521.922 -292.654 -136.465 -292.654 373.343 GPRESSURE: 49457000 -187.357 -137.276 -225.821 -322.658 443.195 -281.228 4.23998 -240.288 497.651 PRESSAVG: 49457000 -28.4437 23.6405 -25.7057 23.6405 36.2339 9.97287 -25.7057 9.97287 -6.0537 GPRESSAVG: 49457000 -28.3724 23.5241 -27.5603 24.009 36.2269 10.3113 -23.9337 9.7747 -7.97545 TIMING: 49457000 CPU: 99856.4, 0.00933482/step Wall: 99856.4, 0.00933482/step, 1.408 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49457000 1920.0938 10427.4759 6930.4693 92.6781 -81578.8513 770.2983 0.0000 0.0000 24427.9336 -37009.9024 310.4334 -61437.8359 -36840.4822 310.6328 208.3388 251.1628 350660.9063 0.5789 -0.0403 PRESSURE: 49457500 -274.119 128.873 -169.085 128.873 -77.9109 -358.201 -169.085 -358.201 169.933 GPRESSURE: 49457500 -275.464 -9.15353 -196.637 140.735 -155.872 -239.93 -153.355 -280.41 243.358 PRESSAVG: 49457500 58.6622 23.9323 16.4739 23.9323 -46.2219 0.600122 16.4739 0.600122 11.8482 GPRESSAVG: 49457500 59.5284 24.8822 17.3005 24.1058 -46.7626 1.57983 15.2173 -1.3128 11.1925 TIMING: 49457500 CPU: 99861.1, 0.00926849/step Wall: 99861.1, 0.00926849/step, 1.39671 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49457500 1916.4295 10401.5951 6893.3535 95.2101 -81416.5619 668.7407 0.0000 0.0000 24360.2947 -37080.9383 309.5738 -61441.2330 -36898.6874 310.1957 -60.6991 -62.6592 352479.3211 8.0961 7.9861 PRESSURE: 49458000 206.864 -174.054 160.29 -174.054 -279.339 -82.4776 160.29 -82.4776 -151.724 GPRESSURE: 49458000 290.629 -397.557 -65.4689 -107.671 -229.125 -174.762 288.671 125.686 -267.076 PRESSAVG: 49458000 24.8016 5.73417 -79.32 5.73417 -15.9217 22.1605 -79.32 22.1605 -28.7075 GPRESSAVG: 49458000 25.2971 3.41896 -77.8472 7.26574 -15.9279 23.1084 -80.699 22.2996 -27.6692 TIMING: 49458000 CPU: 99865.7, 0.00924823/step Wall: 99865.7, 0.00924823/step, 1.39237 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49458000 1911.9580 10549.7434 6870.7836 99.4399 -81533.0346 555.9527 0.0000 0.0000 24455.1629 -37089.9940 310.7794 -61545.1569 -36906.8925 309.6343 -74.7329 -68.5238 350123.5265 -6.6092 -6.1000 PRESSURE: 49458500 -131.942 21.6795 144.22 21.6795 -399.323 102.324 144.22 102.324 -118.756 GPRESSURE: 49458500 -37.4156 92.249 -11.4967 -175.491 -220.628 168.652 171.322 -31.7744 -291.132 PRESSAVG: 49458500 85.856 -43.649 15.617 -43.649 -35.5375 -29.2536 15.617 -29.2536 22.1074 GPRESSAVG: 49458500 85.065 -43.3108 16.1708 -46.4552 -35.7164 -31.0989 16.0992 -27.4632 22.7421 TIMING: 49458500 CPU: 99870.3, 0.00927163/step Wall: 99870.3, 0.00927163/step, 1.39461 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49458500 1939.0759 10432.8283 6871.0908 91.4430 -81165.3744 375.2259 0.0000 0.0000 24533.1368 -36922.5737 311.7703 -61455.7105 -36738.5564 310.5820 -216.6738 -183.0583 351164.5048 24.1420 24.0302 LDB: ============= START OF LOAD BALANCING ============== 99872.8 LDB: ============== END OF LOAD BALANCING =============== 99872.8 LDB: =============== DONE WITH MIGRATION ================ 99872.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99873.2 LDB: Largest compute 454 load 0.044178 is 13.4% of average load 0.328517 LDB: Average compute 0.011222 is 3.4% of average load 0.328517 LDB: TIME 99873.2 LOAD: AVG 0.328517 MAX 0.361132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99873.2 LOAD: AVG 0.328517 MAX 0.361132 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99873.2 LOAD: AVG 0.328517 MAX 0.346363 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99873.2 LDB: =============== DONE WITH MIGRATION ================ 99873.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49459000 -257.422 -230.963 -305.922 -230.963 -87.026 -311.507 -305.922 -311.507 -100.172 GPRESSURE: 49459000 -93.4703 -305.549 -157.138 -151.246 -110.07 -241.387 -311.351 -225.746 -149.423 PRESSAVG: 49459000 78.4642 24.1444 -9.2163 24.1444 -46.2266 -28.7411 -9.2163 -28.7411 1.05649 GPRESSAVG: 49459000 78.2458 22.7252 -7.43114 24.7906 -44.6457 -29.8253 -8.97397 -29.4775 -1.60248 TIMING: 49459000 CPU: 99875, 0.00930039/step Wall: 99875, 0.00930039/step, 1.39764 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49459000 1923.7686 10415.5422 6943.7157 96.5754 -81390.5941 736.4536 0.0000 0.0000 24473.3927 -36801.1458 311.0111 -61274.5385 -36627.8898 311.2026 -148.2066 -117.6543 350828.8601 11.0980 10.6659 PRESSURE: 49459500 -236.673 147.953 -40.1061 147.953 -213.43 -312.576 -40.1061 -312.576 -14.7225 GPRESSURE: 49459500 -173.424 236.329 -66.8401 197.268 -185.973 -204.328 -222.97 -328.524 -52.401 PRESSAVG: 49459500 -26.633 16.38 -62.7082 16.38 -22.4352 -36.767 -62.7082 -36.767 -16.244 GPRESSAVG: 49459500 -26.5971 17.7892 -64.1826 15.1161 -23.462 -35.8943 -61.0105 -38.1586 -15.2438 TIMING: 49459500 CPU: 99879.6, 0.00928068/step Wall: 99879.6, 0.00928068/step, 1.39339 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49459500 1950.2710 10466.0762 6934.9125 89.6995 -81328.2229 685.8902 0.0000 0.0000 24394.4419 -36806.9315 310.0077 -61201.3734 -36633.8311 311.3375 -154.9417 -137.2660 351661.4735 -21.7707 -21.7676 PRESSURE: 49460000 -205.885 -85.9935 239.583 -85.9935 -342.527 -376.762 239.583 -376.762 -280.938 GPRESSURE: 49460000 -329.773 -188.055 291.056 -90.4234 -142.303 -350.932 -125.237 -370.602 -318.177 PRESSAVG: 49460000 -14.1737 -53.9363 -8.3395 -53.9363 -46.2199 -16.7607 -8.3395 -16.7607 3.15957 GPRESSAVG: 49460000 -12.9397 -53.9377 -9.10537 -54.2773 -45.9078 -15.9456 -9.0982 -15.966 2.4862 TIMING: 49460000 CPU: 99884.3, 0.00938271/step Wall: 99884.3, 0.00938271/step, 1.40741 hours remaining, 3951.109375 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: 49460000 1861.2741 10488.3861 6941.7903 89.6725 -81503.3386 601.3641 0.0000 0.0000 24482.6152 -37038.2365 311.1283 -61520.8516 -36859.0906 309.9793 -276.4502 -263.4178 351208.0764 -19.0780 -18.7871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49460000 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 LDB: ============= START OF LOAD BALANCING ============== 99887.7 LDB: ============== END OF LOAD BALANCING =============== 99887.7 LDB: =============== DONE WITH MIGRATION ================ 99887.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99888.1 LDB: Largest compute 3083 load 0.042241 is 12.9% of average load 0.327602 LDB: Average compute 0.011225 is 3.4% of average load 0.327602 LDB: TIME 99888.1 LOAD: AVG 0.327602 MAX 0.358872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99888.1 LOAD: AVG 0.327602 MAX 0.358872 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99888.1 LOAD: AVG 0.327602 MAX 0.345377 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99888.1 LDB: =============== DONE WITH MIGRATION ================ 99888.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49460500 -61.4459 98.5699 -147.281 98.5699 161.098 -158.132 -147.281 -158.132 -191.189 GPRESSURE: 49460500 -171.812 115.025 -17.1859 -159.274 285.352 -112.721 -159.409 -288.572 -160.81 PRESSAVG: 49460500 -8.12193 6.8829 -5.82681 6.8829 -3.19289 -24.7134 -5.82681 -24.7134 15.1337 GPRESSAVG: 49460500 -6.94816 6.37603 -6.23956 9.32485 -3.04981 -25.3594 -4.85685 -24.1588 14.1443 TIMING: 49460500 CPU: 99889, 0.00939941/step Wall: 99889, 0.00939941/step, 1.40861 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49460500 1853.7060 10508.4087 6923.5003 99.9598 -81474.4916 551.0412 0.0000 0.0000 24323.0784 -37214.7972 309.1008 -61537.8756 -37035.1796 309.9954 -30.5124 -15.7569 351692.0411 1.2730 1.3821 PRESSURE: 49461000 408.028 161.886 23.2803 161.886 48.7638 -306.245 23.2803 -306.245 -796.212 GPRESSURE: 49461000 398.618 113.472 -53.8566 123.87 124.435 -353.379 110.341 -448.363 -719.919 PRESSAVG: 49461000 12.8516 -22.3633 -70.2945 -22.3633 -50.5218 -62.2629 -70.2945 -62.2629 11.5417 GPRESSAVG: 49461000 13.4747 -22.1495 -69.2301 -23.1394 -49.7175 -59.1778 -72.017 -64.5005 13.5702 TIMING: 49461000 CPU: 99893.6, 0.00927121/step Wall: 99893.6, 0.00927121/step, 1.38811 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49461000 1854.8978 10345.5669 6891.4006 91.0248 -81562.4928 596.7925 0.0000 0.0000 24430.5566 -37352.2535 310.4667 -61782.8101 -37178.0549 307.9348 -113.1402 -65.6220 350514.1060 -8.7095 -7.5576 PRESSURE: 49461500 544.113 50.1918 236.984 50.1918 170.132 144.354 236.984 144.354 370.503 GPRESSURE: 49461500 681.668 -189.269 120.967 8.98653 148.875 262.369 399.119 228.264 314.405 PRESSAVG: 49461500 91.2411 28.413 29.9152 28.413 -80.8148 27.7842 29.9152 27.7842 4.74987 GPRESSAVG: 49461500 90.9736 30.4011 28.8503 27.872 -80.0119 27.4645 30.0544 29.4653 3.50922 TIMING: 49461500 CPU: 99898.3, 0.00932653/step Wall: 99898.3, 0.00932653/step, 1.39509 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49461500 1857.5947 10398.2576 6879.5733 87.7035 -81372.6284 712.4863 0.0000 0.0000 24390.6041 -37046.4089 309.9590 -61437.0130 -36864.9680 308.8828 361.5829 381.6494 350153.9739 5.0587 4.8236 LDB: ============= START OF LOAD BALANCING ============== 99902.6 LDB: ============== END OF LOAD BALANCING =============== 99902.6 LDB: =============== DONE WITH MIGRATION ================ 99902.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99903 LDB: Largest compute 216 load 0.045281 is 13.8% of average load 0.328406 LDB: Average compute 0.011219 is 3.4% of average load 0.328406 LDB: TIME 99903 LOAD: AVG 0.328406 MAX 0.352114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99903 LOAD: AVG 0.328406 MAX 0.352114 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99903 LOAD: AVG 0.328406 MAX 0.346023 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99903 LDB: =============== DONE WITH MIGRATION ================ 99903 Info: useSync: 1 useProxySync: 0 PRESSURE: 49462000 -62.4679 233.411 -76.9472 233.411 55.7233 390.302 -76.9472 390.302 -215.214 GPRESSURE: 49462000 -52.2503 332.641 -98.8393 389.54 180.075 292.624 -169.689 494.951 -309.639 PRESSAVG: 49462000 57.2349 43.8275 -19.8165 43.8275 -32.6787 65.6263 -19.8165 65.6263 12.5784 GPRESSAVG: 49462000 57.9013 45.7858 -19.3821 43.7405 -32.5346 64.8346 -18.7898 67.066 13.0637 TIMING: 49462000 CPU: 99903, 0.00930494/step Wall: 99903, 0.00930494/step, 1.39057 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49462000 1920.7930 10496.4134 6906.2723 81.9917 -81202.7999 518.2250 0.0000 0.0000 24414.0582 -36865.0462 310.2570 -61279.1044 -36687.2608 310.3603 -73.9863 -60.6047 351067.2014 12.3782 12.8101 PRESSURE: 49462500 325.994 85.6107 208.219 85.6107 222.154 59.7189 208.219 59.7189 709.035 GPRESSURE: 49462500 451.528 81.8828 378.942 100.829 199.523 -25.8567 88.3325 254.586 686.421 PRESSAVG: 49462500 17.3565 3.63131 -57.1601 3.63131 -7.9081 22.4571 -57.1601 22.4571 14.3852 GPRESSAVG: 49462500 16.3839 3.18641 -55.94 3.33965 -6.48493 23.4707 -56.3035 21.1793 13.5486 TIMING: 49462500 CPU: 99907.6, 0.00931109/step Wall: 99907.6, 0.00931109/step, 1.3902 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49462500 1903.8220 10408.5163 6907.3582 82.0506 -81513.2340 722.4836 0.0000 0.0000 24288.6401 -37200.3633 308.6632 -61489.0034 -37030.4914 310.3609 419.0610 445.8241 349269.9205 7.9445 7.8159 PRESSURE: 49463000 -415.888 4.72892 -105.577 4.72892 -343.065 -135.752 -105.577 -135.752 -442.281 GPRESSURE: 49463000 -259.428 -77.8784 -109.732 50.4874 -289.645 -163.702 -257.392 -290.414 -542.912 PRESSAVG: 49463000 3.15307 18.1421 8.23073 18.1421 12.4897 21.0938 8.23073 21.0938 -9.01953 GPRESSAVG: 49463000 2.96023 15.8378 8.5647 18.4909 11.6775 18.1914 9.88089 23.4287 -9.36546 TIMING: 49463000 CPU: 99912.3, 0.00931791/step Wall: 99912.3, 0.00931791/step, 1.38992 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49463000 1945.9854 10272.8386 6875.4123 79.1952 -81132.0728 451.8680 0.0000 0.0000 24503.6320 -37003.1413 311.3953 -61506.7734 -36814.1006 310.0362 -400.4115 -363.9948 350859.9785 2.2077 1.7574 LDB: ============= START OF LOAD BALANCING ============== 99917.5 LDB: ============== END OF LOAD BALANCING =============== 99917.5 LDB: =============== DONE WITH MIGRATION ================ 99917.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99917.9 LDB: Largest compute 3083 load 0.044473 is 13.5% of average load 0.329066 LDB: Average compute 0.011232 is 3.4% of average load 0.329066 LDB: TIME 99917.9 LOAD: AVG 0.329066 MAX 0.364356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99917.9 LOAD: AVG 0.329066 MAX 0.364356 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99917.9 LOAD: AVG 0.329066 MAX 0.346235 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99917.9 LDB: =============== DONE WITH MIGRATION ================ 99917.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49463500 -59.5069 -222.85 -235 -222.85 -127.141 -162.117 -235 -162.117 -565.999 GPRESSURE: 49463500 3.24448 -140.429 -209.122 -230.028 -309.35 -164.711 -47.443 -281.589 -404.614 PRESSAVG: 49463500 8.76712 37.1313 -16.1231 37.1313 46.0782 -3.95006 -16.1231 -3.95006 -6.19334 GPRESSAVG: 49463500 10.596 36.4509 -16.3731 37.4476 44.8145 -3.37069 -13.8046 -4.43455 -5.51113 TIMING: 49463500 CPU: 99916.9, 0.00927997/step Wall: 99916.9, 0.00927997/step, 1.38297 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49463500 1960.7174 10404.8094 6839.2086 81.0350 -81243.4599 594.9231 0.0000 0.0000 24221.8865 -37140.8800 307.8149 -61362.7665 -36961.3420 310.1274 -250.8826 -236.9066 351298.6016 16.2173 16.6331 PRESSURE: 49464000 118.879 -78.9498 91.2548 -78.9498 91.8391 27.4632 91.2548 27.4632 299.561 GPRESSURE: 49464000 255.481 -94.2699 62.9479 -196.542 -65.7446 87.2026 21.0929 80.8801 310.202 PRESSAVG: 49464000 3.74417 -25.7681 18.8211 -25.7681 -12.6957 7.01312 18.8211 7.01312 16.3267 GPRESSAVG: 49464000 4.24665 -26.5366 20.5219 -25.5483 -13.1966 6.49168 15.9249 6.49956 16.3754 TIMING: 49464000 CPU: 99921.5, 0.00922083/step Wall: 99921.5, 0.00922083/step, 1.37288 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49464000 1927.5713 10554.9438 6907.0245 93.3950 -81414.3911 723.8417 0.0000 0.0000 24611.4157 -36596.1991 312.7651 -61207.6148 -36424.2868 311.8552 170.0931 166.6461 350471.8275 2.4584 2.4751 PRESSURE: 49464500 164.549 12.7334 -141.576 12.7334 112.179 -197.933 -141.576 -197.933 -50.6425 GPRESSURE: 49464500 182.153 178.961 -137.435 27.5059 160.902 -242.363 -79.7216 -63.3191 10.4458 PRESSAVG: 49464500 -13.6341 5.6385 30.7278 5.6385 -0.662341 -86.2686 30.7278 -86.2686 16.5371 GPRESSAVG: 49464500 -14.9377 5.03652 29.8455 5.75062 -0.179969 -87.2656 31.0618 -83.5709 17.287 TIMING: 49464500 CPU: 99926.1, 0.00917007/step Wall: 99926.1, 0.00917007/step, 1.36405 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49464500 1887.3313 10353.5640 6885.1310 98.6786 -81252.8727 563.9129 0.0000 0.0000 24310.2748 -37153.9800 308.9381 -61464.2548 -36964.5200 310.9450 75.3619 117.8337 351105.8675 0.7469 0.7231 LDB: ============= START OF LOAD BALANCING ============== 99932.2 LDB: ============== END OF LOAD BALANCING =============== 99932.2 LDB: =============== DONE WITH MIGRATION ================ 99932.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99932.6 LDB: Largest compute 454 load 0.043533 is 13.2% of average load 0.328562 LDB: Average compute 0.011209 is 3.4% of average load 0.328562 LDB: TIME 99932.6 LOAD: AVG 0.328562 MAX 0.362428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99932.6 LOAD: AVG 0.328562 MAX 0.362428 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99932.6 LOAD: AVG 0.328562 MAX 0.346323 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99932.6 LDB: =============== DONE WITH MIGRATION ================ 99932.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49465000 WRITING COORDINATES TO RESTART FILE AT STEP 49465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49465000 -81.9319 167.598 213.352 167.598 -654.686 -56.8806 213.352 -56.8806 -32.2911 GPRESSURE: 49465000 -22.3163 331.085 186.829 75.8344 -663.74 -96.5897 278.073 -75.8032 -7.34242 PRESSAVG: 49465000 -14.3318 -21.0055 -63.1161 -21.0055 43.9624 27.6253 -63.1161 27.6253 3.15311 GPRESSAVG: 49465000 -13.7035 -20.7539 -63.5269 -20.8834 42.9856 26.1008 -64.5025 28.147 2.99883 TIMING: 49465000 CPU: 99930.8, 0.00934187/step Wall: 99930.8, 0.00934187/step, 1.38831 hours remaining, 3951.109375 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: 49465000 1935.1519 10431.4579 6870.4841 96.4785 -81245.0685 482.4035 0.0000 0.0000 24338.3385 -37090.7540 309.2948 -61429.0925 -36917.1419 310.1804 -256.3030 -231.1330 351551.5901 10.9279 10.7603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49465000 PRESSURE: 49465500 38.7365 -307.64 -206.156 -307.64 -44.5567 43.5312 -206.156 43.5312 351.496 GPRESSURE: 49465500 -8.01437 -185.579 -160.274 -61.6438 47.9969 87.4256 -248.74 -19.756 378.54 PRESSAVG: 49465500 -11.9846 -26.8744 23.8817 -26.8744 11.223 -6.03055 23.8817 -6.03055 9.27651 GPRESSAVG: 49465500 -13.3936 -26.2311 23.3357 -24.9951 12.2258 -5.91091 23.6051 -6.11798 11.5391 TIMING: 49465500 CPU: 99935.4, 0.00923394/step Wall: 99935.4, 0.00923394/step, 1.37098 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49465500 1857.7720 10437.7521 6823.0294 89.8905 -81428.5785 608.6999 0.0000 0.0000 24370.7590 -37240.6757 309.7068 -61611.4346 -37050.3824 309.4150 115.2254 139.5074 350291.9917 2.8383 3.4571 PRESSURE: 49466000 -343.088 236.334 -725.465 236.334 -634.682 73.3843 -725.465 73.3843 -684.343 GPRESSURE: 49466000 -292.915 331.546 -660.581 55.3545 -600.065 99.0032 -736.566 -218.143 -677.655 PRESSAVG: 49466000 -8.53987 70.607 -2.08407 70.607 13.0328 -43.6555 -2.08407 -43.6555 2.70829 GPRESSAVG: 49466000 -9.37575 74.3436 -1.07074 70.0622 14.113 -45.4556 -1.3466 -44.075 2.34186 TIMING: 49466000 CPU: 99940, 0.00920771/step Wall: 99940, 0.00920771/step, 1.36581 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49466000 1961.7345 10508.4594 6794.7353 100.9019 -81335.2440 476.5604 0.0000 0.0000 24638.6144 -36854.2382 313.1107 -61492.8526 -36667.0119 309.7731 -554.0377 -523.5450 351563.9412 2.4004 2.3597 PRESSURE: 49466500 -275.23 50.4243 -54.8604 50.4243 -89.642 -149.398 -54.8604 -149.398 29.3921 GPRESSURE: 49466500 -321.516 71.1721 98.6697 -23.6716 -12.8416 -247.647 -223.375 -164.261 95.352 PRESSAVG: 49466500 2.25126 -38.3376 -31.0493 -38.3376 -19.838 13.4109 -31.0493 13.4109 9.21596 GPRESSAVG: 49466500 1.1117 -37.9295 -28.2209 -40.3217 -19.3908 12.5022 -32.6106 12.4089 9.7334 TIMING: 49466500 CPU: 99944.6, 0.00919725/step Wall: 99944.6, 0.00919725/step, 1.36298 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49466500 1875.3046 10475.9983 6794.0157 94.2693 -81274.3977 532.1066 0.0000 0.0000 24537.2312 -36965.4719 311.8223 -61502.7031 -36790.8064 310.5864 -111.8268 -79.6685 350235.8066 -2.7903 -2.8486 LDB: ============= START OF LOAD BALANCING ============== 99947.1 LDB: ============== END OF LOAD BALANCING =============== 99947.1 LDB: =============== DONE WITH MIGRATION ================ 99947.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99947.4 LDB: Largest compute 3083 load 0.041169 is 12.6% of average load 0.328007 LDB: Average compute 0.011237 is 3.4% of average load 0.328007 LDB: TIME 99947.4 LOAD: AVG 0.328007 MAX 0.350182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99947.4 LOAD: AVG 0.328007 MAX 0.350182 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99947.4 LOAD: AVG 0.328007 MAX 0.345645 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99947.4 LDB: =============== DONE WITH MIGRATION ================ 99947.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49467000 61.7922 69.156 173.387 69.156 -137.576 -189.523 173.387 -189.523 360.459 GPRESSURE: 49467000 68.8378 14.4585 132.553 -30.6122 -103.355 -152.507 63.716 -120.202 367.485 PRESSAVG: 49467000 28.0266 0.843312 4.67563 0.843312 38.8212 -50.5992 4.67563 -50.5992 36.1216 GPRESSAVG: 49467000 28.3578 0.093231 5.35254 -0.241754 39.3999 -50.1544 7.51505 -49.4267 35.6207 TIMING: 49467000 CPU: 99949.2, 0.00924397/step Wall: 99949.2, 0.00924397/step, 1.36862 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49467000 1921.7292 10514.8518 6829.2675 91.0878 -81319.2033 703.2313 0.0000 0.0000 24453.7510 -36805.2847 310.7615 -61259.0358 -36630.7592 311.0800 94.8917 110.9894 350471.5454 34.3232 34.4594 PRESSURE: 49467500 -250.453 39.2165 -38.6509 39.2165 257.843 251.374 -38.6509 251.374 203.092 GPRESSURE: 49467500 -74.5426 162.136 -105.413 -176.38 226.672 147.803 -70.6247 226.232 112.938 PRESSAVG: 49467500 -27.3131 -21.9209 -14.1314 -21.9209 37.7785 -64.9845 -14.1314 -64.9845 14.7003 GPRESSAVG: 49467500 -28.794 -20.0663 -13.9252 -22.4763 36.9557 -65.3031 -15.1284 -65.5583 12.2987 TIMING: 49467500 CPU: 99953.8, 0.00926463/step Wall: 99953.8, 0.00926463/step, 1.37039 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49467500 1978.9079 10497.7209 6807.1634 95.9732 -81680.7872 806.4427 0.0000 0.0000 24676.5590 -36818.0201 313.5929 -61494.5791 -36645.7171 311.4677 70.1607 88.3558 350425.2448 8.3886 6.8202 PRESSURE: 49468000 -365.52 -9.73604 -85.061 -9.73604 -811.715 479.784 -85.061 479.784 -423.15 GPRESSURE: 49468000 -312.674 -174.626 87.5862 53.9664 -687.225 462.808 -139.123 377.244 -558.943 PRESSAVG: 49468000 19.9718 2.84362 -7.76848 2.84362 -9.69665 -4.66851 -7.76848 -4.66851 -25.2344 GPRESSAVG: 49468000 18.6194 4.57567 -6.6581 3.223 -9.3843 -3.28767 -9.48081 -7.53485 -26.7421 TIMING: 49468000 CPU: 99958.4, 0.00919494/step Wall: 99958.4, 0.00919494/step, 1.35881 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49468000 1914.7330 10500.7654 6842.0930 83.3765 -81156.9373 411.7810 0.0000 0.0000 24368.0546 -37036.1338 309.6724 -61404.1885 -36854.2236 310.7195 -533.4619 -519.6141 350807.6149 -4.9864 -5.8357 LDB: ============= START OF LOAD BALANCING ============== 99961.8 LDB: ============== END OF LOAD BALANCING =============== 99961.8 LDB: =============== DONE WITH MIGRATION ================ 99961.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99962.2 LDB: Largest compute 586 load 0.042152 is 12.7% of average load 0.331048 LDB: Average compute 0.011292 is 3.4% of average load 0.331048 LDB: TIME 99962.2 LOAD: AVG 0.331048 MAX 0.352272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99962.2 LOAD: AVG 0.331048 MAX 0.352272 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99962.2 LOAD: AVG 0.331048 MAX 0.349008 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99962.2 LDB: =============== DONE WITH MIGRATION ================ 99962.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49468500 136.058 82.8166 -83.1902 82.8166 -229.378 4.27494 -83.1902 4.27494 -851.693 GPRESSURE: 49468500 153.291 -294.931 -108.002 68.1856 -155.352 13.5301 -15.6695 -281.087 -838.276 PRESSAVG: 49468500 25.1195 -85.1936 -5.13414 -85.1936 14.4253 3.56486 -5.13414 3.56486 2.03877 GPRESSAVG: 49468500 24.8617 -83.9562 -5.89296 -83.4172 13.2815 3.53911 -5.59791 6.10876 2.12715 TIMING: 49468500 CPU: 99963.1, 0.00922035/step Wall: 99963.1, 0.00922035/step, 1.36128 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49468500 1891.9017 10445.6038 6896.5347 88.9477 -81375.7865 473.2434 0.0000 0.0000 24559.2625 -37020.2927 312.1023 -61579.5551 -36851.2967 310.6964 -315.0044 -280.1120 349187.0017 13.8612 13.4235 PRESSURE: 49469000 62.5636 23.7896 -200.638 23.7896 -221.164 -8.70894 -200.638 -8.70894 -302.19 GPRESSURE: 49469000 27.3537 25.3113 -162.64 -112.399 -39.4459 -11.5838 -303.823 -74.3162 -359.244 PRESSAVG: 49469000 28.5087 -25.2282 -54.5349 -25.2282 -8.12677 -13.166 -54.5349 -13.166 21.4218 GPRESSAVG: 49469000 28.8629 -25.6251 -55.9641 -26.1399 -9.91886 -11.8607 -55.1163 -13.6506 21.7885 TIMING: 49469000 CPU: 99967.7, 0.00921699/step Wall: 99967.7, 0.00921699/step, 1.35951 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49469000 1912.8897 10398.3005 6836.5381 92.2924 -81362.0181 667.9083 0.0000 0.0000 24300.4956 -37153.5936 308.8139 -61454.0892 -36987.6494 310.3730 -153.5968 -123.7788 351739.4648 13.9346 13.5775 PRESSURE: 49469500 -445.877 -22.3503 -162.363 -22.3503 -313.963 -68.1697 -162.363 -68.1697 56.9683 GPRESSURE: 49469500 -361.611 -60.0434 -50.5702 120.098 -368.613 122.117 -267.604 -187.623 99.6257 PRESSAVG: 49469500 3.01074 3.89371 2.73878 3.89371 -20.3456 -36.1295 2.73878 -36.1295 13.3786 GPRESSAVG: 49469500 2.97089 2.47492 3.76797 4.59859 -21.0633 -37.1841 4.69908 -36.8601 15.1123 TIMING: 49469500 CPU: 99972.3, 0.00924517/step Wall: 99972.3, 0.00924517/step, 1.36238 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49469500 1896.4405 10520.9867 6820.6850 86.1381 -81504.9318 585.7609 0.0000 0.0000 24359.2754 -37235.6452 309.5608 -61594.9207 -37051.5042 309.5504 -234.2906 -210.1996 349401.6092 -1.3187 -0.9934 LDB: ============= START OF LOAD BALANCING ============== 99976.6 LDB: ============== END OF LOAD BALANCING =============== 99976.6 LDB: =============== DONE WITH MIGRATION ================ 99976.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99977 LDB: Largest compute 3084 load 0.042762 is 13.0% of average load 0.329187 LDB: Average compute 0.011232 is 3.4% of average load 0.329187 LDB: TIME 99977 LOAD: AVG 0.329187 MAX 0.358015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99977 LOAD: AVG 0.329187 MAX 0.358015 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99977 LOAD: AVG 0.329187 MAX 0.346404 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99977 LDB: =============== DONE WITH MIGRATION ================ 99977 Info: useSync: 1 useProxySync: 0 PRESSURE: 49470000 -10.1114 -47.0115 -131.027 -47.0115 -543.052 199.391 -131.027 199.391 -213.964 GPRESSURE: 49470000 70.0217 -114.183 1.25275 75.3617 -510.093 79.3175 -361.36 78.9643 -322.643 PRESSAVG: 49470000 56.4898 -28.6004 -31.9718 -28.6004 -7.0415 16.2478 -31.9718 16.2478 -17.6145 GPRESSAVG: 49470000 55.2956 -29.1359 -33.538 -28.2278 -6.25575 17.1126 -34.3028 17.1376 -17.5548 TIMING: 49470000 CPU: 99976.9, 0.00925684/step Wall: 99976.9, 0.00925685/step, 1.36281 hours remaining, 3951.109375 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: 49470000 1902.5149 10396.3962 6851.7415 90.8655 -81422.2021 611.5104 0.0000 0.0000 24507.8074 -37061.3661 311.4484 -61569.1736 -36885.9541 308.9899 -255.7094 -254.2383 349742.1377 10.6112 10.4950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49470000 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: 49470500 221.406 -55.5776 130.94 -55.5776 307.966 -165.987 130.94 -165.987 318.622 GPRESSURE: 49470500 302.213 42.4657 241.849 -42.5188 356.931 -235.395 95.9907 -139.322 359.756 PRESSAVG: 49470500 21.2622 -67.6237 -25.2571 -67.6237 -51.4283 13.9959 -25.2571 13.9959 -19.5738 GPRESSAVG: 49470500 22.6647 -64.1849 -25.6529 -69.8113 -51.0109 13.3295 -24.6081 15.036 -18.9451 TIMING: 49470500 CPU: 99982.1, 0.0103654/step Wall: 99982.1, 0.0103654/step, 1.52458 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49470500 1895.1955 10458.0753 6824.2583 84.6689 -81288.3790 651.9110 0.0000 0.0000 24466.4619 -36907.8079 310.9230 -61374.2699 -36741.9492 310.2462 282.6650 339.6335 349991.7978 -16.5800 -15.7638 PRESSURE: 49471000 3.36804 270.952 -267.905 270.952 52.7988 278.246 -267.905 278.246 40.5699 GPRESSURE: 49471000 122.339 307.877 -289.636 317.214 10.7062 302.304 -40.1291 74.0702 60.3577 PRESSAVG: 49471000 6.17349 -14.6945 -3.37186 -14.6945 -8.55 15.6608 -3.37186 15.6608 -5.67875 GPRESSAVG: 49471000 5.76287 -16.1525 -4.23861 -12.6008 -7.69859 16.8884 -1.26874 15.0498 -5.44502 TIMING: 49471000 CPU: 99986.7, 0.00925816/step Wall: 99986.7, 0.00925816/step, 1.36044 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49471000 1891.8977 10387.8870 6830.7984 93.3124 -81517.0748 876.0349 0.0000 0.0000 24415.4804 -37021.6640 310.2751 -61437.1444 -36850.6377 310.2402 32.2456 64.4676 350577.2124 -2.6851 -2.4602 LDB: ============= START OF LOAD BALANCING ============== 99992 LDB: ============== END OF LOAD BALANCING =============== 99992 LDB: =============== DONE WITH MIGRATION ================ 99992 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99992.3 LDB: Largest compute 3084 load 0.045181 is 13.7% of average load 0.329495 LDB: Average compute 0.011229 is 3.4% of average load 0.329495 LDB: TIME 99992.3 LOAD: AVG 0.329495 MAX 0.350803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 99992.3 LOAD: AVG 0.329495 MAX 0.350803 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 99992.3 LOAD: AVG 0.329495 MAX 0.346901 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 99992.3 LDB: =============== DONE WITH MIGRATION ================ 99992.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49471500 -593.581 59.8884 -89.0328 59.8884 -382.403 -217.944 -89.0328 -217.944 -44.6826 GPRESSURE: 49471500 -568.444 221.195 -226.515 -14.9821 -292.009 -332.719 -180.67 -101.037 -123.632 PRESSAVG: 49471500 2.4711 12.6082 -32.0268 12.6082 -11.6232 37.9549 -32.0268 37.9549 19.7466 GPRESSAVG: 49471500 2.37061 12.6632 -32.0466 9.19687 -11.9528 39.9808 -31.2408 36.3398 19.1007 TIMING: 49471500 CPU: 99991.4, 0.00929282/step Wall: 99991.4, 0.00929282/step, 1.36424 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49471500 1973.1149 10361.9314 6897.7276 78.5977 -81132.9042 392.0732 0.0000 0.0000 24519.3374 -36910.1219 311.5949 -61429.4593 -36734.6813 310.1297 -340.2223 -328.0280 351733.2144 3.5315 3.1728 PRESSURE: 49472000 -229.638 -179.557 169.004 -179.557 -290.429 -99.3283 169.004 -99.3283 -134.164 GPRESSURE: 49472000 -295.317 -134.443 76.5945 -8.63729 -111.433 -76.7088 149.216 6.34151 -309.145 PRESSAVG: 49472000 1.13662 40.3513 -8.56446 40.3513 0.417065 27.0394 -8.56446 27.0394 -13.8229 GPRESSAVG: 49472000 1.02122 40.8898 -8.22166 41.7683 0.78364 26.8206 -9.19042 27.2672 -13.2935 TIMING: 49472000 CPU: 99996, 0.00923756/step Wall: 99996, 0.00923756/step, 1.35484 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49472000 1900.9195 10577.4296 6872.8508 94.7657 -81108.8506 405.2372 0.0000 0.0000 24423.1986 -36834.4492 310.3732 -61257.6478 -36657.1059 310.9462 -218.0769 -238.6316 351966.7225 -4.0897 -3.8295 PRESSURE: 49472500 38.3862 -34.4438 125.452 -34.4438 364.032 93.8982 125.452 93.8982 -26.2489 GPRESSURE: 49472500 -96.3213 55.5162 77.9743 -120.873 311.535 162.418 58.6315 -72.6274 219.956 PRESSAVG: 49472500 47.1784 -2.59333 52.6833 -2.59333 -6.55983 22.6149 52.6833 22.6149 2.28103 GPRESSAVG: 49472500 48.7646 -2.18164 54.0971 -2.17177 -9.67835 22.5886 51.1101 23.1246 2.6165 TIMING: 49472500 CPU: 100001, 0.00923415/step Wall: 100001, 0.00923415/step, 1.35306 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49472500 1904.2742 10345.9666 6878.8887 97.8123 -81518.4921 853.5436 0.0000 0.0000 24477.7446 -36960.2620 311.0664 -61438.0066 -36784.0660 311.2382 125.3897 145.0564 352331.9187 14.2999 13.9009 LDB: ============= START OF LOAD BALANCING ============== 100007 LDB: ============== END OF LOAD BALANCING =============== 100007 LDB: =============== DONE WITH MIGRATION ================ 100007 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100007 LDB: Largest compute 3083 load 0.043803 is 13.3% of average load 0.328520 LDB: Average compute 0.011200 is 3.4% of average load 0.328520 LDB: TIME 100007 LOAD: AVG 0.32852 MAX 0.351899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100007 LOAD: AVG 0.32852 MAX 0.351899 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100007 LOAD: AVG 0.32852 MAX 0.345279 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100007 LDB: =============== DONE WITH MIGRATION ================ 100007 Info: useSync: 1 useProxySync: 0 PRESSURE: 49473000 233.756 -11.908 29.2484 -11.908 -4.55307 -176.185 29.2484 -176.185 -327.85 GPRESSURE: 49473000 132.942 -167.56 -75.2478 -162.468 92.8603 -143.87 218.75 -96.1479 -223.038 PRESSAVG: 49473000 -4.87519 7.91686 -18.8451 7.91686 19.1969 -14.015 -18.8451 -14.015 32.6707 GPRESSAVG: 49473000 -6.63381 6.46089 -17.2197 9.49134 20.5741 -13.5374 -18.0196 -11.4608 32.2514 TIMING: 49473000 CPU: 100005, 0.00926688/step Wall: 100005, 0.00926688/step, 1.35657 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49473000 1855.3583 10412.9383 6895.6929 95.2724 -81480.7865 724.6631 0.0000 0.0000 24436.2496 -37060.6119 310.5390 -61496.8615 -36893.3249 310.0614 -32.8823 0.9216 351387.1547 15.6641 15.3972 PRESSURE: 49473500 11.9665 -7.77943 97.027 -7.77943 92.5949 84.4651 97.027 84.4651 445.041 GPRESSURE: 49473500 118.816 -27.8518 -7.9465 68.9577 27.6168 38.3965 61.1762 106.851 498.416 PRESSAVG: 49473500 76.403 -4.0621 5.60626 -4.0621 -59.162 -33.2103 5.60626 -33.2103 -12.9002 GPRESSAVG: 49473500 77.8023 -3.48235 5.61076 -5.48019 -58.3528 -32.8364 8.10125 -32.7741 -13.672 TIMING: 49473500 CPU: 100010, 0.00923496/step Wall: 100010, 0.00923496/step, 1.35061 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49473500 1891.8402 10408.5102 6866.2972 96.1390 -81542.5660 899.7783 0.0000 0.0000 24278.1479 -37101.8532 308.5299 -61380.0012 -36925.8591 309.9290 183.2009 214.9494 350570.0468 1.4469 1.9259 PRESSURE: 49474000 -434.807 -97.6162 99.9383 -97.6162 -337.336 19.9251 99.9383 19.9251 -391.051 GPRESSURE: 49474000 -361.054 -95.8025 27.9587 -236.856 -382.029 151.836 187.515 -70.0697 -314.668 PRESSAVG: 49474000 4.55936 4.93895 32.8757 4.93895 -15.8249 -24.5808 32.8757 -24.5808 11.5723 GPRESSAVG: 49474000 4.81868 2.86155 34.4719 4.04386 -16.2538 -23.1884 32.7883 -26.1973 12.5261 TIMING: 49474000 CPU: 100014, 0.00923859/step Wall: 100014, 0.00923859/step, 1.34986 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49474000 1872.8412 10442.9004 6867.9146 89.9739 -81427.8206 658.7342 0.0000 0.0000 24477.4965 -37017.9597 311.0632 -61495.4562 -36844.1738 310.0689 -387.7315 -352.5836 351054.1995 0.1022 0.3637 PRESSURE: 49474500 12.1237 -24.54 96.7792 -24.54 -23.5783 -105.11 96.7792 -105.11 -193.406 GPRESSURE: 49474500 -5.89858 -20.9544 145.634 69.7634 59.0839 55.0416 175.964 -103.079 -227.968 PRESSAVG: 49474500 -13.6139 -54.56 8.46281 -54.56 4.00185 9.26382 8.46281 9.26382 -11.6237 GPRESSAVG: 49474500 -13.4846 -56.3285 7.7872 -51.6141 4.42617 7.17478 7.93263 10.6529 -12.7458 TIMING: 49474500 CPU: 100019, 0.00923586/step Wall: 100019, 0.00923586/step, 1.34818 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49474500 1944.8799 10390.8394 6843.5930 94.2383 -81507.5897 838.9042 0.0000 0.0000 24050.6907 -37344.4441 305.6393 -61395.1348 -37170.2395 309.1047 -68.2868 -58.2609 352333.3142 -7.0786 -7.2681 LDB: ============= START OF LOAD BALANCING ============== 100022 LDB: ============== END OF LOAD BALANCING =============== 100022 LDB: =============== DONE WITH MIGRATION ================ 100022 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100022 LDB: Largest compute 3020 load 0.043170 is 13.1% of average load 0.328920 LDB: Average compute 0.011201 is 3.4% of average load 0.328920 LDB: TIME 100022 LOAD: AVG 0.32892 MAX 0.348622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100022 LOAD: AVG 0.32892 MAX 0.348622 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100022 LOAD: AVG 0.32892 MAX 0.346782 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100022 LDB: =============== DONE WITH MIGRATION ================ 100022 Info: useSync: 1 useProxySync: 0 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 -467.702 -308.182 -361.041 -308.182 -62.9646 149.936 -361.041 149.936 -205.756 GPRESSURE: 49475000 -405.673 -308.262 -424.068 -247.569 -154.641 199.058 -288.865 113.98 -136.81 PRESSAVG: 49475000 -17.2504 -6.03388 52.3766 -6.03388 23.7328 -5.03839 52.3766 -5.03839 -0.872352 GPRESSAVG: 49475000 -15.6716 -5.7205 51.5677 -7.7381 23.47 -5.9897 53.6111 -4.21943 0.0062101 TIMING: 49475000 CPU: 100024, 0.00924838/step Wall: 100024, 0.00924838/step, 1.34872 hours remaining, 3951.109375 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: 49475000 1882.0219 10553.3637 6835.2340 91.6810 -81255.6260 646.6403 0.0000 0.0000 24284.0356 -36962.6495 308.6047 -61246.6851 -36794.7936 310.1000 -245.4742 -232.3749 351687.1943 1.8700 2.6016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49475000 PRESSURE: 49475500 -318.519 524.34 284.953 524.34 -356.735 -77.8634 284.953 -77.8634 42.0103 GPRESSURE: 49475500 -389.67 291.784 259.746 462.515 -241.628 -99.8988 297.879 -320.94 -37.0492 PRESSAVG: 49475500 41.5699 -7.96975 -6.81214 -7.96975 -35.6403 44.5924 -6.81214 44.5924 15.0181 GPRESSAVG: 49475500 41.3818 -5.39999 -5.54734 -5.99708 -35.0458 44.8898 -6.34788 43.9024 15.1808 TIMING: 49475500 CPU: 100028, 0.00925561/step Wall: 100028, 0.00925561/step, 1.34849 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49475500 1842.5941 10361.6399 6852.3004 105.5991 -81312.6389 569.9493 0.0000 0.0000 24569.5650 -37010.9914 312.2332 -61580.5564 -36835.5957 309.8065 -211.0812 -222.7822 351105.3993 6.9826 7.1723 PRESSURE: 49476000 -67.7472 -2.3082 -94.7083 -2.3082 -274.73 -48.4129 -94.7083 -48.4129 -372.449 GPRESSURE: 49476000 -142.719 149.284 -107.367 -156.438 -151.797 -83.3151 -179.981 -63.2213 -381.315 PRESSAVG: 49476000 42.7619 -22.8994 30.1021 -22.8994 -53.7358 -1.07658 30.1021 -1.07658 11.3089 GPRESSAVG: 49476000 42.5983 -19.5784 29.352 -22.679 -54.4579 -0.305218 32.0145 -0.0562706 12.301 TIMING: 49476000 CPU: 100033, 0.00927729/step Wall: 100033, 0.00927729/step, 1.35036 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49476000 1883.7608 10366.2868 6895.3470 89.6676 -81068.4956 394.6088 0.0000 0.0000 24341.7360 -37097.0886 309.3379 -61438.8246 -36914.0861 310.3378 -238.3088 -225.2771 350698.5107 0.1117 0.1471 LDB: ============= START OF LOAD BALANCING ============== 100036 LDB: ============== END OF LOAD BALANCING =============== 100036 LDB: =============== DONE WITH MIGRATION ================ 100036 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100037 LDB: Largest compute 3083 load 0.045398 is 13.7% of average load 0.330462 LDB: Average compute 0.011227 is 3.4% of average load 0.330462 LDB: TIME 100037 LOAD: AVG 0.330462 MAX 0.357726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100037 LOAD: AVG 0.330462 MAX 0.357726 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100037 LOAD: AVG 0.330462 MAX 0.348094 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100037 LDB: =============== DONE WITH MIGRATION ================ 100037 Info: useSync: 1 useProxySync: 0 PRESSURE: 49476500 -66.9754 -155.134 -21.5698 -155.134 -167.542 250.538 -21.5698 250.538 -377.888 GPRESSURE: 49476500 -127.327 -111.927 -7.36736 -489.257 -129.672 307.397 -22.1909 265.104 -279.692 PRESSAVG: 49476500 2.32327 0.91806 14.0808 0.91806 -17.1477 -13.2353 14.0808 -13.2353 11.1938 GPRESSAVG: 49476500 2.61767 0.840814 16.7655 -1.1742 -17.6836 -12.8299 16.1736 -13.887 9.74627 TIMING: 49476500 CPU: 100038, 0.00927605/step Wall: 100038, 0.00927605/step, 1.34889 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49476500 1888.0451 10390.7355 6853.3197 72.7201 -80914.5300 429.4538 0.0000 0.0000 24296.6028 -36983.6529 308.7644 -61280.2557 -36797.8683 309.5738 -204.1349 -178.8971 351473.0275 -1.2102 -1.7732 PRESSURE: 49477000 124.77 -144.484 231.71 -144.484 801.611 -187.545 231.71 -187.545 -548.803 GPRESSURE: 49477000 205.71 -126.441 300.134 -206.743 624.003 -315.982 170.285 -127.454 -440.696 PRESSAVG: 49477000 10.9741 -19.9901 -30.9882 -19.9901 -17.2285 -30.7721 -30.9882 -30.7721 -15.3228 GPRESSAVG: 49477000 12.1717 -20.7108 -31.6607 -19.073 -16.1394 -31.7476 -32.6355 -31.816 -15.4942 TIMING: 49477000 CPU: 100042, 0.00921362/step Wall: 100042, 0.00921362/step, 1.33853 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49477000 1933.2032 10468.3969 6918.4928 81.3252 -81737.4580 750.4500 0.0000 0.0000 24357.7824 -37227.8074 309.5419 -61585.5898 -37062.4256 309.6820 125.8591 129.6721 350031.3981 -7.1924 -6.4873 PRESSURE: 49477500 312.891 112.139 -84.6525 112.139 549.845 208.048 -84.6525 208.048 279.274 GPRESSURE: 49477500 377.198 106.799 -154.939 -113.18 454.737 220.856 51.4046 82.7925 376.457 PRESSAVG: 49477500 28.0555 -14.5667 27.6022 -14.5667 2.81163 -6.07873 27.6022 -6.07873 17.8465 GPRESSAVG: 49477500 28.0353 -15.2992 28.2984 -12.2447 2.54165 -4.28028 26.7961 -5.54064 17.9116 TIMING: 49477500 CPU: 100047, 0.00919715/step Wall: 100047, 0.00919715/step, 1.33486 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49477500 1937.2219 10346.5883 6863.3283 98.9922 -81552.0142 788.4792 0.0000 0.0000 24536.3767 -36981.0275 311.8115 -61517.4043 -36802.6084 309.1104 380.6698 402.7973 350597.0543 16.2379 16.1628 LDB: ============= START OF LOAD BALANCING ============== 100051 LDB: ============== END OF LOAD BALANCING =============== 100051 LDB: =============== DONE WITH MIGRATION ================ 100051 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100051 LDB: Largest compute 1766 load 0.043909 is 13.4% of average load 0.328756 LDB: Average compute 0.011199 is 3.4% of average load 0.328756 LDB: TIME 100052 LOAD: AVG 0.328756 MAX 0.35566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100052 LOAD: AVG 0.328756 MAX 0.35566 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100052 LOAD: AVG 0.328756 MAX 0.346483 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100052 LDB: =============== DONE WITH MIGRATION ================ 100052 Info: useSync: 1 useProxySync: 0 PRESSURE: 49478000 -293.202 169.029 26.8028 169.029 -422.276 -50.8043 26.8028 -50.8043 196.005 GPRESSURE: 49478000 -202.207 165.081 -127.829 54.7476 -307.958 148.414 63.0584 178.177 51.9589 PRESSAVG: 49478000 -42.5604 28.1659 15.2336 28.1659 -8.09141 16.4134 15.2336 16.4134 38.9647 GPRESSAVG: 49478000 -41.9056 26.6532 15.063 27.718 -7.33843 14.7505 16.5866 17.1659 36.527 TIMING: 49478000 CPU: 100051, 0.00926158/step Wall: 100051, 0.00926158/step, 1.34293 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49478000 1942.3447 10390.9872 6899.3363 95.8590 -81471.7475 697.5362 0.0000 0.0000 24477.7313 -36967.9529 311.0662 -61445.6842 -36783.8869 310.7682 -173.1580 -152.7356 351142.2873 -3.8957 -4.2390 PRESSURE: 49478500 -162.232 139.664 257.842 139.664 -364.73 262.995 257.842 262.995 78.0543 GPRESSURE: 49478500 9.82175 163.092 84.5833 32.3709 -480.998 273.637 228.22 59.9018 62.5438 PRESSAVG: 49478500 8.95748 -0.547719 38.7539 -0.547719 -31.7252 36.1741 38.7539 36.1741 16.1922 GPRESSAVG: 49478500 9.25149 0.77703 37.7791 -2.29299 -34.0412 36.5232 39.1829 35.4239 15.9413 TIMING: 49478500 CPU: 100056, 0.00921333/step Wall: 100056, 0.00921333/step, 1.33465 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49478500 1965.7638 10438.4935 6898.1416 94.0189 -81370.5814 748.8795 0.0000 0.0000 24439.2558 -36786.0282 310.5772 -61225.2841 -36617.8217 311.0230 -149.6360 -136.2109 350837.6590 -2.1918 -2.9495 PRESSURE: 49479000 133.07 124.154 183.915 124.154 -55.4307 -42.2808 183.915 -42.2808 521.928 GPRESSURE: 49479000 183.06 1.20237 165.564 4.87424 -79.3443 104.984 218.388 128.425 513.836 PRESSAVG: 49479000 49.0391 -14.6431 52.1371 -14.6431 -19.0493 -68.4846 52.1371 -68.4846 31.0401 GPRESSAVG: 49479000 47.0511 -17.1406 51.6375 -14.9443 -18.3943 -67.1898 51.6549 -69.1639 31.2242 TIMING: 49479000 CPU: 100061, 0.00925115/step Wall: 100061, 0.00925115/step, 1.33885 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49479000 1889.3352 10458.3588 6935.6840 76.0191 -81727.4352 731.2404 0.0000 0.0000 24352.7636 -37284.0342 309.4781 -61636.7978 -37103.4941 310.4751 199.8556 205.8505 350191.7517 20.3433 19.9603 LDB: ============= START OF LOAD BALANCING ============== 100066 LDB: ============== END OF LOAD BALANCING =============== 100066 LDB: =============== DONE WITH MIGRATION ================ 100066 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100066 LDB: Largest compute 3084 load 0.041566 is 12.6% of average load 0.330248 LDB: Average compute 0.011205 is 3.4% of average load 0.330248 LDB: TIME 100066 LOAD: AVG 0.330248 MAX 0.359351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100066 LOAD: AVG 0.330248 MAX 0.359351 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100066 LOAD: AVG 0.330248 MAX 0.348143 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100066 LDB: =============== DONE WITH MIGRATION ================ 100066 Info: useSync: 1 useProxySync: 0 PRESSURE: 49479500 -16.7805 -88.5491 -297.585 -88.5491 307.513 265.267 -297.585 265.267 -633.078 GPRESSURE: 49479500 -102.574 -46.1722 -326.919 -110.58 379.069 178.38 -364.269 325.165 -597.97 PRESSAVG: 49479500 10.816 -64.9062 10.582 -64.9062 1.08976 -9.35362 10.582 -9.35362 -24.314 GPRESSAVG: 49479500 11.3716 -63.1574 10.4947 -66.8164 0.51657 -11.4378 9.90805 -8.99328 -25.3623 TIMING: 49479500 CPU: 100065, 0.00928085/step Wall: 100065, 0.00928085/step, 1.34186 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49479500 1892.8024 10460.3153 6872.5033 92.0792 -81205.1680 485.6025 0.0000 0.0000 24164.0996 -37237.7659 307.0805 -61401.8654 -37069.0923 309.3613 -114.1150 -107.1582 351384.3922 -4.1361 -4.4914 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 -542.136 11.9794 -32.6796 11.9794 -101.963 279.302 -32.6796 279.302 -564.727 GPRESSURE: 49480000 -422.346 144.111 -36.0164 35.5718 -115.147 226.374 -78.2131 338.182 -583.376 PRESSAVG: 49480000 28.3027 -28.6685 -12.021 -28.6685 -47.3364 -3.84896 -12.021 -3.84896 18.0346 GPRESSAVG: 49480000 28.8365 -29.6215 -9.76881 -27.9968 -48.065 -2.46116 -12.3683 -5.07027 17.3993 TIMING: 49480000 CPU: 100070, 0.00933974/step Wall: 100070, 0.00933974/step, 1.34907 hours remaining, 3951.109375 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: 49480000 1940.3972 10415.6493 6825.3510 91.6221 -81145.4287 387.8176 0.0000 0.0000 24506.6808 -36977.9108 311.4341 -61484.5916 -36798.5706 309.7617 -402.9417 -373.6233 351590.6939 -0.3330 -0.6097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49480000 PRESSURE: 49480500 -252.023 72.7601 48.928 72.7601 -87.1832 263.774 48.928 263.774 -264.078 GPRESSURE: 49480500 -286.94 99.5902 89.9252 294.587 -24.4949 267.816 -87.4277 209.335 -195.255 PRESSAVG: 49480500 -58.9897 29.4046 4.61816 29.4046 25.1538 -29.8645 4.61816 -29.8645 2.7361 GPRESSAVG: 49480500 -60.433 31.0766 4.64488 29.6397 25.7306 -32.8049 0.884796 -28.7303 2.97342 TIMING: 49480500 CPU: 100075, 0.00925716/step Wall: 100075, 0.00925716/step, 1.33586 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49480500 1957.8157 10463.2169 6851.0855 100.5103 -81128.1561 659.1524 0.0000 0.0000 24424.0451 -36672.3302 310.3839 -61096.3753 -36497.3760 311.3444 -201.0947 -168.8967 351093.0478 -10.3666 -10.5764 LDB: ============= START OF LOAD BALANCING ============== 100081 LDB: ============== END OF LOAD BALANCING =============== 100081 LDB: =============== DONE WITH MIGRATION ================ 100081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100081 LDB: Largest compute 3084 load 0.046627 is 14.2% of average load 0.329345 LDB: Average compute 0.011261 is 3.4% of average load 0.329345 LDB: TIME 100081 LOAD: AVG 0.329345 MAX 0.361246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100081 LOAD: AVG 0.329345 MAX 0.361246 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100081 LOAD: AVG 0.329345 MAX 0.347194 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100081 LDB: =============== DONE WITH MIGRATION ================ 100081 Info: useSync: 1 useProxySync: 0 PRESSURE: 49481000 203.291 19.5154 -375.25 19.5154 258.742 -302.016 -375.25 -302.016 -159.768 GPRESSURE: 49481000 287.515 135.093 -287.95 45.1417 148.316 -243.703 -329.098 -50.0239 -55.1043 PRESSAVG: 49481000 17.9826 4.17882 -6.31828 4.17882 -17.4108 -38.9843 -6.31828 -38.9843 21.8219 GPRESSAVG: 49481000 17.3202 2.08913 -4.39765 3.61308 -18.3616 -38.145 -6.81213 -39.9139 20.9713 TIMING: 49481000 CPU: 100079, 0.00932855/step Wall: 100079, 0.00932855/step, 1.34487 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49481000 1958.9535 10399.8660 6958.0016 87.9355 -81333.4810 661.1346 0.0000 0.0000 24414.6315 -36852.9583 310.2643 -61267.5898 -36667.6445 311.4181 100.7548 126.9089 349375.1699 7.4646 6.6433 PRESSURE: 49481500 -442.414 163.745 -95.9159 163.745 -307.117 43.8994 -95.9159 43.8994 -154.005 GPRESSURE: 49481500 -509.217 -46.6413 -98.0499 101.683 -286.091 12.8472 -330.37 10.2831 -87.3449 PRESSAVG: 49481500 21.705 53.9628 -55.4424 53.9628 -12.6232 16.726 -55.4424 16.726 -11.8388 GPRESSAVG: 49481500 21.316 55.9527 -58.8048 51.5716 -13.8462 17.6137 -54.3699 13.2497 -11.7422 TIMING: 49481500 CPU: 100084, 0.00929426/step Wall: 100084, 0.00929426/step, 1.33863 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49481500 1944.8866 10383.1395 6936.2783 88.7313 -81333.6002 599.8530 0.0000 0.0000 24564.7987 -36815.9129 312.1727 -61380.7116 -36633.1916 310.8781 -301.1787 -294.2177 349178.2082 -0.9190 -1.4241 PRESSURE: 49482000 -668.229 -66.8543 196.185 -66.8543 -201.22 -147.054 196.185 -147.054 263.258 GPRESSURE: 49482000 -676.52 130.393 153.115 -139.537 -124.556 -129.729 175.411 -77.1276 297.976 PRESSAVG: 49482000 21.6641 35.3066 -2.06709 35.3066 21.2867 17.5876 -2.06709 17.5876 -8.96065 GPRESSAVG: 49482000 20.0946 33.824 -3.2023 36.7819 22.3327 16.2361 -1.73001 18.6481 -7.76202 TIMING: 49482000 CPU: 100089, 0.00929111/step Wall: 100089, 0.00929111/step, 1.33689 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49482000 1918.4748 10495.3106 6925.2050 90.5842 -81517.3468 611.5239 0.0000 0.0000 24623.2375 -36853.0108 312.9153 -61476.2483 -36673.1783 310.6056 -202.0635 -167.7002 350528.0269 11.3300 11.5551 PRESSURE: 49482500 232.702 53.1735 -142.265 53.1735 229.174 53.2502 -142.265 53.2502 -49.1068 GPRESSURE: 49482500 320.1 -53.3119 -199.925 57.5976 276.962 -2.95182 -185.334 248.676 -57.2542 PRESSAVG: 49482500 -6.96128 -2.46434 41.436 -2.46434 18.2087 66.654 41.436 66.654 -27.8362 GPRESSAVG: 49482500 -7.32809 -2.2714 41.7234 -0.922149 19.936 66.0272 39.5364 65.5817 -27.49 TIMING: 49482500 CPU: 100093, 0.00932804/step Wall: 100093, 0.00932804/step, 1.34091 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49482500 1903.0951 10477.0923 6838.5671 96.3411 -81561.8865 765.3980 0.0000 0.0000 24609.7559 -36871.6371 312.7440 -61481.3930 -36687.9691 310.7806 137.5897 179.9358 349624.3801 -5.5296 -4.9607 LDB: ============= START OF LOAD BALANCING ============== 100096 LDB: ============== END OF LOAD BALANCING =============== 100096 LDB: =============== DONE WITH MIGRATION ================ 100096 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100096 LDB: Largest compute 3084 load 0.042448 is 12.9% of average load 0.329262 LDB: Average compute 0.011228 is 3.4% of average load 0.329262 LDB: TIME 100096 LOAD: AVG 0.329262 MAX 0.357118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100096 LOAD: AVG 0.329262 MAX 0.357118 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100096 LOAD: AVG 0.329262 MAX 0.347057 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100096 LDB: =============== DONE WITH MIGRATION ================ 100096 Info: useSync: 1 useProxySync: 0 PRESSURE: 49483000 -423.408 281.834 -186.526 281.834 -306.026 312.405 -186.526 312.405 -30.1635 GPRESSURE: 49483000 -398.065 273.248 -220.179 149.222 -324.474 422.634 -230.863 253.077 -49.5669 PRESSAVG: 49483000 -60.0149 24.9606 -30.0899 24.9606 -7.91044 46.8742 -30.0899 46.8742 -16.408 GPRESSAVG: 49483000 -61.0784 27.1278 -29.3324 20.0181 -8.44877 47.6283 -30.5427 45.6929 -15.6328 TIMING: 49483000 CPU: 100098, 0.00923637/step Wall: 100098, 0.00923637/step, 1.32644 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49483000 1878.4869 10606.5005 6904.2630 79.2214 -81154.4330 430.8435 0.0000 0.0000 24519.9863 -36735.1313 311.6032 -61255.1176 -36564.4847 311.6764 -253.1992 -257.3689 351267.8090 -28.1111 -28.3867 PRESSURE: 49483500 504.006 293.822 -92.6603 293.822 424.199 -410.155 -92.6603 -410.155 391.446 GPRESSURE: 49483500 603.879 23.268 -179.742 3.3856 431.22 -517.161 -156.664 -212.826 354.609 PRESSAVG: 49483500 -21.6442 0.766826 -27.789 0.766826 41.8831 13.5551 -27.789 13.5551 -20.8696 GPRESSAVG: 49483500 -21.5085 0.454938 -29.6549 1.83397 42.2269 11.7601 -27.0223 12.6836 -20.688 TIMING: 49483500 CPU: 100102, 0.00925082/step Wall: 100102, 0.00925082/step, 1.32724 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49483500 1883.4372 10463.6477 6872.1862 86.8003 -81192.9261 595.1474 0.0000 0.0000 24370.8622 -36920.8452 309.7081 -61291.7074 -36742.9837 310.4170 439.8840 463.2359 349663.6333 -0.2102 0.0102 PRESSURE: 49484000 -156.051 -21.2157 183.544 -21.2157 149.352 -599.035 183.544 -599.035 264.167 GPRESSURE: 49484000 121.948 -44.0272 170.584 190.039 28.6582 -470.685 22.8501 -476.653 193.57 PRESSAVG: 49484000 0.287037 32.7329 -81.2699 32.7329 12.2598 4.83861 -81.2699 4.83861 8.94833 GPRESSAVG: 49484000 -0.403012 34.7179 -80.3074 34.5565 10.8498 4.11411 -84.4181 4.92102 9.90223 TIMING: 49484000 CPU: 100107, 0.00922588/step Wall: 100107, 0.00922588/step, 1.32238 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49484000 1920.3763 10491.0639 6863.9547 83.4748 -81299.2218 562.5328 0.0000 0.0000 24396.2644 -36981.5549 310.0309 -61377.8193 -36796.2035 311.0936 85.8226 114.7256 350832.6401 7.1651 6.7830 LDB: ============= START OF LOAD BALANCING ============== 100111 LDB: ============== END OF LOAD BALANCING =============== 100111 LDB: =============== DONE WITH MIGRATION ================ 100111 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100111 LDB: Largest compute 216 load 0.042766 is 13.0% of average load 0.329675 LDB: Average compute 0.011251 is 3.4% of average load 0.329675 LDB: TIME 100111 LOAD: AVG 0.329675 MAX 0.356618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100111 LOAD: AVG 0.329675 MAX 0.356618 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100111 LOAD: AVG 0.329675 MAX 0.347446 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100111 LDB: =============== DONE WITH MIGRATION ================ 100111 Info: useSync: 1 useProxySync: 0 PRESSURE: 49484500 4.71751 304.41 -259.395 304.41 -199.809 219.263 -259.395 219.263 -352.558 GPRESSURE: 49484500 -61.2096 529.899 -203.005 291.913 -169.95 158.91 -180.712 118.118 -247.068 PRESSAVG: 49484500 -72.2622 32.134 34.4942 32.134 21.176 7.76087 34.4942 7.76087 -12.2656 GPRESSAVG: 49484500 -73.099 32.4569 34.714 30.9597 21.3373 10.6988 35.1474 7.57407 -14.0856 TIMING: 49484500 CPU: 100112, 0.00928488/step Wall: 100112, 0.00928488/step, 1.32954 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49484500 1976.7012 10426.4172 6887.8289 99.5911 -81358.3578 547.4328 0.0000 0.0000 24201.6934 -37218.6931 307.5583 -61420.3865 -37038.0092 309.4689 -182.5499 -159.4092 350287.8651 -21.1173 -21.9491 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 -331.425 450.112 -14.2947 450.112 -391.488 -247.097 -14.2947 -247.097 -528.104 GPRESSURE: 49485000 -237.075 441.75 -37.7881 393.342 -429.149 -212.925 193.011 -178.095 -459.112 PRESSAVG: 49485000 34.5125 26.6332 -43.4707 26.6332 16.4639 29.484 -43.4707 29.484 3.58239 GPRESSAVG: 49485000 33.3803 25.8059 -43.9738 28.1501 17.6757 29.987 -44.8875 31.1185 3.74303 TIMING: 49485000 CPU: 100116, 0.00932552/step Wall: 100116, 0.00932552/step, 1.33407 hours remaining, 3951.109375 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: 49485000 1898.0345 10517.7276 6866.3332 83.0142 -81490.6776 561.6692 0.0000 0.0000 24406.3265 -37157.5724 310.1588 -61563.8989 -36984.8193 310.0492 -417.0055 -375.1121 349969.3714 18.1862 18.2664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49485000 PRESSURE: 49485500 -72.8051 -55.3589 -202.727 -55.3589 804.074 -28.3389 -202.727 -28.3389 9.19576 GPRESSURE: 49485500 97.7135 -137.874 -216.187 -16.2252 828.74 109.591 -137.666 93.0602 -118.95 PRESSAVG: 49485500 50.5514 76.3555 1.1183 76.3555 -41.3188 39.1575 1.1183 39.1575 23.6705 GPRESSAVG: 49485500 51.4921 76.0553 1.93017 78.2759 -40.7334 39.8841 1.68266 36.8362 24.8767 TIMING: 49485500 CPU: 100121, 0.00928206/step Wall: 100121, 0.00928206/step, 1.32656 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49485500 1931.7589 10384.6991 6853.3837 92.9345 -81261.6532 700.2082 0.0000 0.0000 24410.8224 -36887.8464 310.2159 -61298.6688 -36704.4622 310.9827 246.8214 269.1678 349796.9441 10.9677 11.8785 LDB: ============= START OF LOAD BALANCING ============== 100125 LDB: ============== END OF LOAD BALANCING =============== 100125 LDB: =============== DONE WITH MIGRATION ================ 100125 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100126 LDB: Largest compute 454 load 0.043060 is 13.1% of average load 0.328254 LDB: Average compute 0.011213 is 3.4% of average load 0.328254 LDB: TIME 100126 LOAD: AVG 0.328254 MAX 0.353237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100126 LOAD: AVG 0.328254 MAX 0.353237 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100126 LOAD: AVG 0.328254 MAX 0.34557 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100126 LDB: =============== DONE WITH MIGRATION ================ 100126 Info: useSync: 1 useProxySync: 0 PRESSURE: 49486000 131.042 416.734 -124.218 416.734 427.667 103.084 -124.218 103.084 77.3495 GPRESSURE: 49486000 218.84 423.154 -91.4282 292.302 368.274 86.7502 -5.31674 -41.47 105.248 PRESSAVG: 49486000 35.6869 -11.1155 50.9149 -11.1155 -59.7015 -40.8843 50.9149 -40.8843 -23.1952 GPRESSAVG: 49486000 33.9198 -11.6327 51.7679 -11.4277 -58.5474 -40.6604 51.1932 -42.9233 -23.1808 TIMING: 49486000 CPU: 100126, 0.00922883/step Wall: 100126, 0.00922883/step, 1.31767 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49486000 1908.3909 10495.6725 6880.3752 87.8411 -81379.5063 835.7089 0.0000 0.0000 24392.4219 -36779.0956 309.9821 -61171.5175 -36600.5066 311.5739 212.0196 230.7873 350745.0899 -15.7366 -15.9362 PRESSURE: 49486500 -186.521 -12.6465 -122.65 -12.6465 -7.68147 99.4861 -122.65 99.4861 -126.237 GPRESSURE: 49486500 -118.709 9.09946 -267.341 -8.31994 -71.7352 -10.0771 -12.3598 325.934 -140.918 PRESSAVG: 49486500 -45.4758 -4.46674 -29.4553 -4.46674 23.3142 -39.1595 -29.4553 -39.1595 5.1203 GPRESSAVG: 49486500 -44.6953 -3.49316 -30.0676 -1.93359 23.8204 -38.9817 -28.4232 -38.9011 5.79236 TIMING: 49486500 CPU: 100130, 0.00922021/step Wall: 100130, 0.00922021/step, 1.31516 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49486500 1836.6936 10592.1154 6841.0776 87.3224 -81142.1522 524.3697 0.0000 0.0000 24344.0860 -36916.4874 309.3678 -61260.5734 -36750.2702 310.8262 -106.8134 -110.4540 351694.6773 -5.6804 -5.0275 PRESSURE: 49487000 -202.748 -354.778 187.545 -354.778 -344.884 -117.398 187.545 -117.398 -119.228 GPRESSURE: 49487000 -168.109 -238.589 84.0047 -279.78 -379.577 -98.5383 205.475 -174.785 -55.4869 PRESSAVG: 49487000 -11.8264 22.0564 5.79319 22.0564 -45.9145 -40.1526 5.79319 -40.1526 3.39233 GPRESSAVG: 49487000 -10.1667 21.0694 5.34722 22.2383 -44.6234 -39.5389 6.13295 -40.5755 2.44042 TIMING: 49487000 CPU: 100135, 0.00925571/step Wall: 100135, 0.00925571/step, 1.31894 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49487000 1866.5817 10529.6877 6811.3794 93.2747 -81532.8207 610.5319 0.0000 0.0000 24418.5929 -37202.7723 310.3147 -61621.3652 -37021.7773 310.5326 -222.2870 -201.0578 349866.4278 -18.1162 -17.4499 LDB: ============= START OF LOAD BALANCING ============== 100140 LDB: ============== END OF LOAD BALANCING =============== 100140 LDB: =============== DONE WITH MIGRATION ================ 100140 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100141 LDB: Largest compute 3083 load 0.045629 is 13.8% of average load 0.331704 LDB: Average compute 0.011278 is 3.4% of average load 0.331704 LDB: TIME 100141 LOAD: AVG 0.331704 MAX 0.355321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100141 LOAD: AVG 0.331704 MAX 0.355321 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100141 LOAD: AVG 0.331704 MAX 0.34931 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100141 LDB: =============== DONE WITH MIGRATION ================ 100141 Info: useSync: 1 useProxySync: 0 PRESSURE: 49487500 -236.46 184.345 -18.7247 184.345 -637.621 -3.69596 -18.7247 -3.69596 -272.645 GPRESSURE: 49487500 -257.412 110.324 -52.7211 141.802 -514.772 52.6926 12.2501 -8.32079 -343.868 PRESSAVG: 49487500 9.24851 55.7293 15.1364 55.7293 22.5031 -15.6984 15.1364 -15.6984 -8.23362 GPRESSAVG: 49487500 6.75833 55.2862 15.2164 56.027 23.6088 -14.092 14.5936 -14.6378 -7.62671 TIMING: 49487500 CPU: 100140, 0.00930049/step Wall: 100140, 0.0093005/step, 1.32403 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49487500 1892.9946 10303.4367 6825.7936 97.0828 -81520.1938 527.0411 0.0000 0.0000 24284.6102 -37589.2347 308.6120 -61873.8449 -37416.8544 308.4041 -382.2421 -372.0171 348600.4467 7.8393 7.5801 PRESSURE: 49488000 324.31 -178.567 500.533 -178.567 106.648 84.074 500.533 84.074 100.048 GPRESSURE: 49488000 415.236 -251.221 218.179 -191.784 55.4384 56.1987 578.066 26.3627 103.406 PRESSAVG: 49488000 42.2355 4.23312 -29.1175 4.23312 51.6971 -55.9465 -29.1175 -55.9465 6.69466 GPRESSAVG: 49488000 41.8055 4.8053 -30.2265 3.12526 50.9116 -57.1563 -28.9794 -57.0768 6.73109 TIMING: 49488000 CPU: 100144, 0.009209/step Wall: 100144, 0.009209/step, 1.30972 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49488000 1899.1473 10446.8291 6857.9192 82.5910 -81365.5157 610.9418 0.0000 0.0000 24406.5585 -37061.5288 310.1617 -61468.0873 -36885.3094 309.0834 177.0023 191.3603 349601.1498 33.5424 33.1494 PRESSURE: 49488500 -398.136 210.939 -330.179 210.939 -729.96 -63.0745 -330.179 -63.0745 -268.493 GPRESSURE: 49488500 -539.803 211.509 -333.583 -63.2122 -714.286 -48.8918 -251.996 -150.042 -103.489 PRESSAVG: 49488500 6.58512 48.5878 -44.3098 48.5878 -77.4743 -26.3429 -44.3098 -26.3429 19.182 GPRESSAVG: 49488500 5.72009 50.9943 -43.614 49.7388 -78.9179 -25.6322 -44.8401 -25.7526 20.1749 TIMING: 49488500 CPU: 100149, 0.00926958/step Wall: 100149, 0.00926958/step, 1.31705 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49488500 1951.6327 10369.7741 6882.3264 91.0789 -81472.5991 653.2212 0.0000 0.0000 24362.9235 -37161.6423 309.6072 -61524.5658 -36986.8702 309.9644 -465.5297 -452.5263 350204.5220 -17.2357 -17.6743 LDB: ============= START OF LOAD BALANCING ============== 100155 LDB: ============== END OF LOAD BALANCING =============== 100155 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100155 LDB: ============= START OF LOAD BALANCING ============== 100155 LDB: Largest compute 454 load 0.044904 is 13.7% of average load 0.327761 LDB: Average compute 0.011205 is 3.4% of average load 0.327761 LDB: TIME 100155 LOAD: AVG 0.327761 MAX 0.354155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100155 LOAD: AVG 0.327761 MAX 0.354155 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100155 LOAD: AVG 0.327761 MAX 0.345493 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100155 LDB: =============== DONE WITH MIGRATION ================ 100155 Info: useSync: 1 useProxySync: 0 PRESSURE: 49489000 151.589 148.241 117.548 148.241 432.475 -114.962 117.548 -114.962 -258.893 GPRESSURE: 49489000 312.891 285.759 83.7575 28.7653 233.86 -29.1222 124.876 -138.72 -149.964 PRESSAVG: 49489000 -10.6366 40.1057 -15.8656 40.1057 -40.2604 -4.66949 -15.8656 -4.66949 -4.04073 GPRESSAVG: 49489000 -10.1166 40.4464 -12.8541 38.9982 -42.4953 -4.2782 -17.841 -3.76198 -4.85671 TIMING: 49489000 CPU: 100153, 0.00927725/step Wall: 100153, 0.00927725/step, 1.31685 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49489000 1886.5913 10490.3949 6778.8351 102.0593 -80971.2484 496.5727 0.0000 0.0000 24433.7770 -36783.0180 310.5076 -61216.7950 -36614.2052 310.3354 108.3905 132.2622 351440.3957 -18.3126 -19.1562 PRESSURE: 49489500 102.974 88.5808 -126.745 88.5808 83.3926 349.593 -126.745 349.593 -176.596 GPRESSURE: 49489500 54.3251 105.973 -45.6072 91.5599 64.0577 159.911 -3.82621 184.874 -107.607 PRESSAVG: 49489500 5.43491 18.1691 14.0947 18.1691 -12.8181 -32.3621 14.0947 -32.3621 -17.6206 GPRESSAVG: 49489500 5.06353 18.1515 12.5057 20.1621 -12.673 -33.7201 13.0002 -32.4285 -17.3713 TIMING: 49489500 CPU: 100158, 0.00924372/step Wall: 100158, 0.00924371/step, 1.31081 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49489500 1896.9258 10447.1683 6844.4386 91.0106 -81016.5091 394.2858 0.0000 0.0000 24304.3146 -37038.3653 308.8624 -61342.6799 -36857.4107 310.2500 3.2570 3.5919 351005.8883 -8.3346 -8.3269 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 7.46178 243.284 -167.853 243.284 -388.927 -0.408381 -167.853 -0.408381 -202.709 GPRESSURE: 49490000 86.8896 342.631 -244.453 55.153 -385.343 29.4411 -44.8328 -160.114 -206.207 PRESSAVG: 49490000 -6.39452 -0.231107 -35.0348 -0.231107 -30.579 -5.97255 -35.0348 -5.97255 3.94573 GPRESSAVG: 49490000 -7.79915 0.345582 -33.9237 0.591341 -32.4113 -2.97954 -34.9007 -8.97277 3.59621 TIMING: 49490000 CPU: 100163, 0.0092959/step Wall: 100163, 0.0092959/step, 1.31692 hours remaining, 3951.109375 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: 49490000 1898.1646 10409.0623 6882.4394 103.9679 -81315.1468 562.5164 0.0000 0.0000 24393.7739 -37065.2223 309.9993 -61458.9962 -36878.9718 310.3723 -194.7246 -168.2202 350701.5744 -11.0093 -12.2048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49490000 PRESSURE: 49490500 677.057 33.9536 105.102 33.9536 257.412 -201.133 105.102 -201.133 206.42 GPRESSURE: 49490500 608.817 36.6679 -140.646 -153.503 261.883 -223.545 135.35 -34.2168 331.928 PRESSAVG: 49490500 18.923 0.835522 -41.0262 0.835522 -12.0119 9.1848 -41.0262 9.1848 7.39233 GPRESSAVG: 49490500 19.186 1.4827 -42.9251 -0.0726133 -12.0652 7.76587 -41.0993 10.059 7.20568 TIMING: 49490500 CPU: 100167, 0.00928186/step Wall: 100167, 0.00928186/step, 1.31364 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49490500 1861.5785 10566.7109 6873.0690 104.1779 -81497.7341 696.5518 0.0000 0.0000 24307.3494 -37088.2965 308.9010 -61395.6459 -36909.0297 309.5383 380.2963 400.8757 350202.9927 4.7678 4.7755 LDB: ============= START OF LOAD BALANCING ============== 100170 LDB: ============== END OF LOAD BALANCING =============== 100170 LDB: =============== DONE WITH MIGRATION ================ 100170 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100170 LDB: Largest compute 3083 load 0.044724 is 13.6% of average load 0.329457 LDB: Average compute 0.011244 is 3.4% of average load 0.329457 LDB: TIME 100170 LOAD: AVG 0.329457 MAX 0.355095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100170 LOAD: AVG 0.329457 MAX 0.355095 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100170 LOAD: AVG 0.329457 MAX 0.346976 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100170 LDB: =============== DONE WITH MIGRATION ================ 100170 Info: useSync: 1 useProxySync: 0 PRESSURE: 49491000 -328.746 128.107 3.32696 128.107 -76.7875 139.624 3.32696 139.624 -271.863 GPRESSURE: 49491000 -264.984 125.411 -25.4078 225.193 -185.698 224.615 -58.1614 341.843 -196.83 PRESSAVG: 49491000 -10.8257 8.05391 -4.85236 8.05391 -82.9078 -46.591 -4.85236 -46.591 20.8416 GPRESSAVG: 49491000 -10.235 8.66952 -3.58359 6.90714 -83.2172 -46.5832 -5.74537 -45.2519 21.7409 TIMING: 49491000 CPU: 100172, 0.00929333/step Wall: 100172, 0.00929333/step, 1.31397 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49491000 1890.6146 10365.6519 6859.5801 97.2850 -81566.7421 648.2495 0.0000 0.0000 24570.4067 -37134.9542 312.2439 -61705.3609 -36946.9774 310.4944 -225.7987 -215.8375 350950.7082 -24.2973 -23.9037 PRESSURE: 49491500 136.123 -339.89 -99.1176 -339.89 -62.0346 146.78 -99.1176 146.78 532.148 GPRESSURE: 49491500 280.608 -314.839 -66.9175 -439.949 136.997 166.324 -189.103 171.47 283.394 PRESSAVG: 49491500 88.7788 -22.2837 -36.4843 -22.2837 -26.9263 -0.264005 -36.4843 -0.264005 15.7597 GPRESSAVG: 49491500 88.2801 -21.2187 -35.3228 -20.9823 -26.408 -2.08195 -34.4701 -1.73303 14.3956 TIMING: 49491500 CPU: 100177, 0.00924618/step Wall: 100177, 0.00924618/step, 1.30602 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49491500 1929.4388 10535.6833 6868.9506 82.6420 -81474.2913 592.2867 0.0000 0.0000 24326.7740 -37138.5160 309.1478 -61465.2899 -36965.1525 309.9532 202.0786 233.6663 350191.4379 25.8707 25.4226 PRESSURE: 49492000 215.893 -278.416 133.993 -278.416 181.116 -65.1116 133.993 -65.1116 346.422 GPRESSURE: 49492000 189.472 -379.855 -18.818 -25.7202 191.134 -133.882 291.943 -9.49511 371.587 PRESSAVG: 49492000 34.4727 5.93583 -44.865 5.93583 -42.8447 23.8188 -44.865 23.8188 10.6667 GPRESSAVG: 49492000 33.1847 7.59582 -44.3151 9.27215 -43.826 24.7951 -44.1133 23.3132 11.179 TIMING: 49492000 CPU: 100181, 0.00929005/step Wall: 100181, 0.00929005/step, 1.31093 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49492000 1942.9397 10549.3715 6867.9147 80.6160 -81505.2743 756.9765 0.0000 0.0000 24487.2872 -36820.1688 311.1876 -61307.4560 -36641.8578 310.5009 247.8103 250.7310 349531.3088 0.7649 0.1792 LDB: ============= START OF LOAD BALANCING ============== 100185 LDB: ============== END OF LOAD BALANCING =============== 100185 LDB: =============== DONE WITH MIGRATION ================ 100185 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100185 LDB: Largest compute 454 load 0.043974 is 13.4% of average load 0.327781 LDB: Average compute 0.011199 is 3.4% of average load 0.327781 LDB: TIME 100185 LOAD: AVG 0.327781 MAX 0.355752 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100185 LOAD: AVG 0.327781 MAX 0.355752 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100185 LOAD: AVG 0.327781 MAX 0.345553 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100185 LDB: =============== DONE WITH MIGRATION ================ 100185 Info: useSync: 1 useProxySync: 0 PRESSURE: 49492500 -53.6823 -125.14 -174.285 -125.14 90.9857 -44.1899 -174.285 -44.1899 -233.167 GPRESSURE: 49492500 -148.71 -41.3245 -9.06997 -167.553 79.0802 -94.0375 -279.572 -141.545 -122.929 PRESSAVG: 49492500 5.73923 -19.9749 -17.9132 -19.9749 -19.0684 -9.805 -17.9132 -9.805 6.0265 GPRESSAVG: 49492500 5.70939 -22.0942 -16.1943 -21.2762 -19.1188 -11.8829 -19.0279 -9.4692 4.13388 TIMING: 49492500 CPU: 100186, 0.00935744/step Wall: 100186, 0.00935744/step, 1.31914 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49492500 1933.5431 10600.5279 6846.7290 102.1740 -81353.0267 691.9562 0.0000 0.0000 24465.8712 -36712.2252 310.9155 -61178.0965 -36544.8798 310.6460 -65.2878 -64.1866 349979.9114 -2.4342 -3.0918 PRESSURE: 49493000 40.3135 -59.56 17.9796 -59.56 -356.827 31.2419 17.9796 31.2419 89.5805 GPRESSURE: 49493000 113.981 -47.4542 23.5175 -24.7182 -459.532 -128.591 -103.43 10.701 158.842 PRESSAVG: 49493000 12.7559 0.227419 -9.68422 0.227419 -54.7961 60.2131 -9.68422 60.2131 12.2196 GPRESSAVG: 49493000 12.0268 -1.19075 -10.6935 -0.301765 -54.0698 60.3737 -9.29957 59.0086 11.1762 TIMING: 49493000 CPU: 100191, 0.00936949/step Wall: 100191, 0.00936949/step, 1.31954 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49493000 1927.5542 10581.6498 6830.8309 99.7571 -81210.9037 600.6490 0.0000 0.0000 24247.0549 -36923.4079 308.1347 -61170.4629 -36758.5840 311.5057 -75.6443 -62.2361 351168.7686 -9.9402 -10.2889 PRESSURE: 49493500 75.2976 -30.0051 -93.3981 -30.0051 26.3053 -80.6875 -93.3981 -80.6875 6.814 GPRESSURE: 49493500 36.0787 -162.866 -88.8874 -1.2078 35.1882 -80.9361 -110.767 197.243 60.1742 PRESSAVG: 49493500 27.3697 -87.0955 -13.4607 -87.0955 -32.7453 -53.9696 -13.4607 -53.9696 20.4726 GPRESSAVG: 49493500 27.1788 -87.5128 -13.217 -89.0038 -33.1519 -53.6451 -15.0244 -52.7561 21.2055 TIMING: 49493500 CPU: 100195, 0.00924964/step Wall: 100195, 0.00924964/step, 1.30137 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49493500 1896.0051 10319.6369 6853.1565 74.4282 -81133.6413 502.3458 0.0000 0.0000 24225.5771 -37262.4917 307.8618 -61488.0688 -37088.0269 310.2889 36.1389 43.8137 349629.1580 5.0323 5.0775 LDB: ============= START OF LOAD BALANCING ============== 100200 LDB: ============== END OF LOAD BALANCING =============== 100200 LDB: =============== DONE WITH MIGRATION ================ 100200 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100200 LDB: Largest compute 454 load 0.045033 is 13.7% of average load 0.327965 LDB: Average compute 0.011253 is 3.4% of average load 0.327965 LDB: TIME 100200 LOAD: AVG 0.327965 MAX 0.352803 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100200 LOAD: AVG 0.327965 MAX 0.352803 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100200 LOAD: AVG 0.327965 MAX 0.345482 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100200 LDB: =============== DONE WITH MIGRATION ================ 100200 Info: useSync: 1 useProxySync: 0 PRESSURE: 49494000 -340.194 83.204 232.405 83.204 -174.536 -171.62 232.405 -171.62 134.505 GPRESSURE: 49494000 -222.244 218.653 270.211 -79.9179 -274.072 -59.6452 216.406 -165.303 95.2559 PRESSAVG: 49494000 -29.1012 -46.4912 -4.51831 -46.4912 41.5143 6.71864 -4.51831 6.71864 -31.1381 GPRESSAVG: 49494000 -29.1292 -45.1207 -4.54552 -45.7663 40.6773 6.78557 -3.15671 4.89859 -30.7104 TIMING: 49494000 CPU: 100200, 0.00919923/step Wall: 100200, 0.00919922/step, 1.293 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49494000 1861.4175 10345.4864 6825.2118 100.7974 -81556.0249 592.0458 0.0000 0.0000 24252.1354 -37578.9306 308.1993 -61831.0660 -37398.5790 309.2161 -126.7415 -133.6867 350813.1765 -6.2417 -6.3874 PRESSURE: 49494500 231.266 5.38396 175.704 5.38396 458.547 133.359 175.704 133.359 599.732 GPRESSURE: 49494500 318.924 113.763 102.024 93.5806 451.204 68.0613 225.61 113.275 631.879 PRESSAVG: 49494500 -20.346 -15.0351 60.704 -15.0351 10.1062 -3.44833 60.704 -3.44833 -18.0879 GPRESSAVG: 49494500 -19.3565 -14.6823 60.4357 -16.167 11.6823 -4.13669 60.9096 -2.78864 -19.7994 TIMING: 49494500 CPU: 100204, 0.00925614/step Wall: 100204, 0.00925614/step, 1.29972 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49494500 1902.4616 10334.2004 6767.9319 85.7755 -81768.1534 783.7597 0.0000 0.0000 24362.8962 -37531.1281 309.6069 -61894.0242 -37348.4113 307.4564 429.8483 467.3357 350546.8354 -9.4426 -9.1579 WRITING COORDINATES TO DCD FILE AT STEP 49495000 WRITING COORDINATES TO RESTART FILE AT STEP 49495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49495000 -170.98 -92.8952 -236.142 -92.8952 154.362 594.608 -236.142 594.608 -384.159 GPRESSURE: 49495000 -57.1927 -184.252 -242.695 -53.1071 -9.98764 438.743 45.123 346.534 -264.97 PRESSAVG: 49495000 6.04139 -8.83158 30.7206 -8.83158 35.7021 -26.0185 30.7206 -26.0185 17.7556 GPRESSAVG: 49495000 6.74288 -12.1945 30.9556 -9.90906 33.3979 -27.2165 29.4953 -27.2065 18.8705 TIMING: 49495000 CPU: 100209, 0.00931915/step Wall: 100209, 0.00931915/step, 1.30727 hours remaining, 3951.109375 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: 49495000 1891.2000 10395.8107 6847.4647 94.7503 -81735.3529 830.5831 0.0000 0.0000 24286.0131 -37389.5310 308.6298 -61675.5441 -37202.9738 308.4351 -133.5925 -110.7168 350258.7697 19.8330 19.6704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49495000 LDB: ============= START OF LOAD BALANCING ============== 100214 LDB: ============== END OF LOAD BALANCING =============== 100214 LDB: =============== DONE WITH MIGRATION ================ 100214 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100215 LDB: Largest compute 454 load 0.043522 is 13.2% of average load 0.329380 LDB: Average compute 0.011248 is 3.4% of average load 0.329380 LDB: TIME 100215 LOAD: AVG 0.32938 MAX 0.364764 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100215 LOAD: AVG 0.32938 MAX 0.364764 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100215 LOAD: AVG 0.32938 MAX 0.346163 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100215 LDB: =============== DONE WITH MIGRATION ================ 100215 Info: useSync: 1 useProxySync: 0 PRESSURE: 49495500 -224.872 -71.3437 85.2342 -71.3437 -708.443 104.16 85.2342 104.16 216.7 GPRESSURE: 49495500 -138.028 -143.896 177.474 -135.558 -580.453 204.19 144.575 115.106 76.5189 PRESSAVG: 49495500 -33.8738 -59.5846 31.1577 -59.5846 -35.1444 -6.05447 31.1577 -6.05447 14.2802 GPRESSAVG: 49495500 -34.5619 -59.3838 32.6309 -61.9045 -33.7804 -5.95458 32.2244 -6.29136 13.5425 TIMING: 49495500 CPU: 100214, 0.0093475/step Wall: 100214, 0.0093475/step, 1.30995 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49495500 1926.3605 10426.2811 6766.0998 77.8420 -81528.5291 661.0955 0.0000 0.0000 24499.5431 -37171.3070 311.3434 -61670.8501 -36985.9390 309.5039 -238.8718 -213.9874 350953.5347 -18.2460 -18.2666 PRESSURE: 49496000 -582.805 -368.218 -383.874 -368.218 214.746 116.951 -383.874 116.951 -477.191 GPRESSURE: 49496000 -562.266 -289.364 -416.465 -354.892 163.239 29.9471 -183.727 32.4748 -373.439 PRESSAVG: 49496000 -51.5036 -20.6298 59.5378 -20.6298 -11.9971 -16.1412 59.5378 -16.1412 4.39134 GPRESSAVG: 49496000 -49.6672 -22.378 57.2156 -19.1959 -13.9318 -17.7736 59.2126 -16.6883 5.87638 TIMING: 49496000 CPU: 100218, 0.00927358/step Wall: 100218, 0.00927358/step, 1.2983 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49496000 1919.1249 10458.2616 6830.1514 96.5427 -81355.0214 620.1122 0.0000 0.0000 24149.3843 -37281.4442 306.8935 -61430.8285 -37107.1891 309.1425 -281.7502 -257.4886 350455.8806 -19.7031 -19.2409 PRESSURE: 49496500 312.617 -63.7038 52.2879 -63.7038 172.325 -104.071 52.2879 -104.071 104.687 GPRESSURE: 49496500 457.645 36.9671 -201.766 -174.226 214.106 -208.976 -144.841 11.072 5.72026 PRESSAVG: 49496500 18.4165 16.0216 63.5815 16.0216 26.7693 6.82895 63.5815 6.82895 -6.50938 GPRESSAVG: 49496500 17.9215 17.2212 65.0067 16.9659 29.9823 8.00588 63.5156 7.63843 -6.10615 TIMING: 49496500 CPU: 100223, 0.00925767/step Wall: 100223, 0.00925767/step, 1.29479 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49496500 1936.3099 10391.1788 6834.8328 85.6048 -82037.8523 875.3753 0.0000 0.0000 24393.9413 -37520.6093 310.0014 -61914.5506 -37342.0512 308.5140 196.5432 225.8236 349205.8494 12.8922 13.9326 LDB: ============= START OF LOAD BALANCING ============== 100229 LDB: ============== END OF LOAD BALANCING =============== 100229 LDB: =============== DONE WITH MIGRATION ================ 100229 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100230 LDB: Largest compute 216 load 0.042057 is 12.8% of average load 0.327711 LDB: Average compute 0.011185 is 3.4% of average load 0.327711 LDB: TIME 100230 LOAD: AVG 0.327711 MAX 0.35891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100230 LOAD: AVG 0.327711 MAX 0.35891 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100230 LOAD: AVG 0.327711 MAX 0.345443 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100230 LDB: =============== DONE WITH MIGRATION ================ 100230 Info: useSync: 1 useProxySync: 0 PRESSURE: 49497000 282.803 50.8179 -496.619 50.8179 -441.576 160.648 -496.619 160.648 -303.52 GPRESSURE: 49497000 193.106 -151.559 -439.26 24.1394 -339.937 176.677 -593.223 342.574 -254.666 PRESSAVG: 49497000 -22.0444 -51.7097 46.1979 -51.7097 -7.45223 48.0547 46.1979 48.0547 -17.3352 GPRESSAVG: 49497000 -20.8198 -52.5401 45.4817 -51.1265 -9.2494 46.2435 43.6989 46.5986 -18.2809 TIMING: 49497000 CPU: 100228, 0.00922042/step Wall: 100228, 0.00922042/step, 1.2883 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49497000 1924.2439 10584.7001 6827.2230 84.8494 -81663.5611 694.7744 0.0000 0.0000 24278.0534 -37269.7169 308.5287 -61547.7703 -37087.0499 309.4731 -154.0976 -133.8325 350755.9369 -15.6106 -16.1167 PRESSURE: 49497500 303.589 -194.909 -328.939 -194.909 22.4094 107.72 -328.939 107.72 110.205 GPRESSURE: 49497500 286.79 -64.3492 -183.506 -299.034 5.3514 48.7543 -304.333 107.529 213.615 PRESSAVG: 49497500 7.08652 -29.1185 -7.96579 -29.1185 32.426 10.0693 -7.96579 10.0693 -1.11605 GPRESSAVG: 49497500 6.45362 -26.3813 -8.66049 -29.6768 32.7528 9.73274 -6.31501 11.3051 -1.76157 TIMING: 49497500 CPU: 100232, 0.0091812/step Wall: 100232, 0.0091812/step, 1.28154 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49497500 1937.8273 10553.8426 6822.0019 83.9178 -81563.1077 628.6142 0.0000 0.0000 24312.0988 -37224.8050 308.9613 -61536.9038 -37051.5962 309.8828 145.4013 168.5853 350926.2326 12.7988 12.4816 PRESSURE: 49498000 376.765 361.651 75.8919 361.651 127.396 -144.547 75.8919 -144.547 -214.729 GPRESSURE: 49498000 365.935 262.449 -87.2536 351.814 177.169 -52.0521 133.431 -162.297 -210.978 PRESSAVG: 49498000 55.5989 -13.9482 -11.8394 -13.9482 -96.1168 16.8928 -11.8394 16.8928 -9.19407 GPRESSAVG: 49498000 56.6386 -16.0726 -12.447 -12.0248 -96.519 17.0095 -11.6101 17.2895 -9.66038 TIMING: 49498000 CPU: 100237, 0.00921243/step Wall: 100237, 0.00921243/step, 1.28462 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49498000 1885.5794 10485.0883 6855.1911 100.0467 -81991.5652 884.8346 0.0000 0.0000 24548.3464 -37232.4787 311.9636 -61780.8251 -37049.6736 309.7748 96.4773 110.7085 349243.6195 -16.5707 -16.5136 PRESSURE: 49498500 113.059 -266.715 170.767 -266.715 -87.4365 -200.606 170.767 -200.606 14.1127 GPRESSURE: 49498500 82.9517 -244.713 292.356 -506.85 -139.161 -194.023 51.496 -309.632 176.948 PRESSAVG: 49498500 4.42198 -9.48113 30.6678 -9.48113 -16.6983 22.8126 30.6678 22.8126 -20.0061 GPRESSAVG: 49498500 5.00273 -8.12446 30.601 -10.7619 -17.6809 22.3445 30.3243 22.7971 -22.5883 TIMING: 49498500 CPU: 100242, 0.0092501/step Wall: 100242, 0.0092501/step, 1.28859 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49498500 1884.7541 10387.3203 6857.3324 91.7287 -81547.7375 761.2366 0.0000 0.0000 24318.2764 -37247.0892 309.0398 -61565.3655 -37071.6642 310.2276 13.2452 40.2463 350119.5901 -10.7608 -11.7555 LDB: ============= START OF LOAD BALANCING ============== 100244 LDB: ============== END OF LOAD BALANCING =============== 100244 LDB: =============== DONE WITH MIGRATION ================ 100244 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100244 LDB: Largest compute 798 load 0.044839 is 13.6% of average load 0.328504 LDB: Average compute 0.011242 is 3.4% of average load 0.328504 LDB: TIME 100244 LOAD: AVG 0.328504 MAX 0.350567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100244 LOAD: AVG 0.328504 MAX 0.350567 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100244 LOAD: AVG 0.328504 MAX 0.346334 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100244 LDB: =============== DONE WITH MIGRATION ================ 100244 Info: useSync: 1 useProxySync: 0 PRESSURE: 49499000 -28.2732 149.174 20.8631 149.174 -90.0923 305.841 20.8631 305.841 526.841 GPRESSURE: 49499000 -128.934 8.63508 -29.0427 -29.2995 -48.6239 242.967 22.8527 358.583 618.402 PRESSAVG: 49499000 -0.0943611 -50.7438 -2.09659 -50.7438 -37.421 -16.485 -2.09659 -16.485 15.3832 GPRESSAVG: 49499000 0.531938 -52.3234 -0.791495 -52.0971 -36.0126 -16.4851 -2.78651 -16.4795 14.3046 TIMING: 49499000 CPU: 100246, 0.00927894/step Wall: 100246, 0.00927894/step, 1.29132 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49499000 1875.3254 10346.3933 6828.5882 82.2601 -81425.0840 854.3415 0.0000 0.0000 24285.0867 -37153.0888 308.6180 -61438.1755 -36983.9232 309.2975 136.1584 146.9481 351024.9113 -7.3774 -7.0587 PRESSURE: 49499500 42.1855 -405.745 121.847 -405.745 292.9 -135.482 121.847 -135.482 -333.407 GPRESSURE: 49499500 129.308 -182.806 173.021 -266.336 227.223 -41.7248 -25.2896 -179.371 -352.064 PRESSAVG: 49499500 -19.2899 -41.3749 -17.5493 -41.3749 19.7275 13.6884 -17.5493 13.6884 -15.666 GPRESSAVG: 49499500 -20.4856 -41.2889 -19.8774 -42.5534 18.6751 12.9899 -16.9885 14.3803 -15.3205 TIMING: 49499500 CPU: 100251, 0.00923068/step Wall: 100251, 0.00923068/step, 1.28332 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49499500 1896.0494 10435.8625 6798.0610 95.0950 -81636.6240 874.4074 0.0000 0.0000 24523.0646 -37014.0840 311.6423 -61537.1487 -36845.2210 310.4538 0.5594 1.4890 350656.8364 -5.0761 -5.7103 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 328.043 -302.996 82.6563 -302.996 -327.915 -146.269 82.6563 -146.269 86.2809 GPRESSURE: 49500000 306.371 -331.452 -187.176 -188.578 -165.476 -182.988 39.8283 -210.939 -24.5428 PRESSAVG: 49500000 -13.2079 15.7706 26.3608 15.7706 83.432 37.1496 26.3608 37.1496 6.99955 GPRESSAVG: 49500000 -13.0964 16.9085 26.8156 14.3946 85.8873 36.0377 25.3343 36.0491 7.87973 TIMING: 49500000 CPU: 100255, 0.00929549/step Wall: 100255, 0.00929549/step, 1.29104 hours remaining, 3951.109375 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: 49500000 1879.1707 10465.6984 6853.4535 79.7343 -81436.5988 651.6161 0.0000 0.0000 24459.1911 -37047.7346 310.8306 -61506.9258 -36866.4017 310.3750 28.8030 38.7840 350542.1222 25.7412 26.8902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500000 LDB: ============= START OF LOAD BALANCING ============== 100259 LDB: ============== END OF LOAD BALANCING =============== 100259 LDB: =============== DONE WITH MIGRATION ================ 100259 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100259 LDB: Largest compute 458 load 0.043163 is 13.2% of average load 0.328137 LDB: Average compute 0.011204 is 3.4% of average load 0.328137 LDB: TIME 100259 LOAD: AVG 0.328137 MAX 0.351557 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100259 LOAD: AVG 0.328137 MAX 0.351557 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100259 LOAD: AVG 0.328137 MAX 0.345555 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100259 LDB: =============== DONE WITH MIGRATION ================ 100259 Info: useSync: 1 useProxySync: 0 PRESSURE: 49500500 -33.0142 161.201 146.403 161.201 -782.793 -207.629 146.403 -207.629 -243.856 GPRESSURE: 49500500 -104.454 66.4643 237.824 387.041 -642.623 -205.769 61.9815 -216.741 -234.198 PRESSAVG: 49500500 -19.0439 33.9805 35.382 33.9805 1.55984 -8.04432 35.382 -8.04432 22.066 GPRESSAVG: 49500500 -20.1124 34.6559 34.6299 33.9858 1.87799 -9.10091 36.3457 -9.7692 22.6217 TIMING: 49500500 CPU: 100260, 0.00925736/step Wall: 100260, 0.00925736/step, 1.28446 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49500500 1868.9873 10406.4963 6816.3156 100.6432 -81268.6147 318.5931 0.0000 0.0000 24551.5525 -37206.0267 312.0043 -61757.5793 -37026.4404 309.9656 -353.2213 -327.0916 350392.1537 1.5273 1.4624 PRESSURE: 49501000 -594.209 21.0894 -131.908 21.0894 -397.464 -300.444 -131.908 -300.444 -881.899 GPRESSURE: 49501000 -631.542 79.7691 -222.46 102.921 -355.257 -189.391 -254.575 62.041 -803.733 PRESSAVG: 49501000 -55.2079 -0.402432 21.9178 -0.402432 71.1623 40.319 21.9178 40.319 -9.84485 GPRESSAVG: 49501000 -55.6295 -2.14846 21.2991 0.531321 72.3309 41.9884 22.8467 39.3045 -11.2761 TIMING: 49501000 CPU: 100265, 0.00921288/step Wall: 100265, 0.00921288/step, 1.27701 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49501000 1868.5998 10411.4309 6813.9104 97.4162 -81102.1536 449.2653 0.0000 0.0000 24451.9229 -37009.6080 310.7382 -61461.5310 -36825.8826 310.5798 -624.5241 -596.8441 350605.5038 2.0365 1.8084 PRESSURE: 49501500 103.395 -32.302 28.7687 -32.302 -552.412 -70.7714 28.7687 -70.7714 -450.972 GPRESSURE: 49501500 -16.7689 -88.9729 72.4165 -12.8372 -410.336 122.515 137.78 -45.7608 -383.219 PRESSAVG: 49501500 48.16 8.69206 -50.7133 8.69206 -29.6147 41.7233 -50.7133 41.7233 4.87966 GPRESSAVG: 49501500 48.9143 9.52463 -49.8589 9.74458 -29.8924 42.3201 -49.7129 40.6289 5.53165 TIMING: 49501500 CPU: 100269, 0.00919397/step Wall: 100269, 0.00919397/step, 1.27311 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49501500 1930.6379 10372.8915 6818.0405 80.9731 -81460.4422 531.1635 0.0000 0.0000 24496.3136 -37230.4221 311.3023 -61726.7357 -37058.1547 310.8373 -299.9964 -270.1081 351181.4283 7.8083 8.1845 LDB: ============= START OF LOAD BALANCING ============== 100274 LDB: ============== END OF LOAD BALANCING =============== 100274 LDB: =============== DONE WITH MIGRATION ================ 100274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100274 LDB: Largest compute 3084 load 0.043787 is 13.4% of average load 0.327117 LDB: Average compute 0.011193 is 3.4% of average load 0.327117 LDB: TIME 100274 LOAD: AVG 0.327117 MAX 0.356405 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100274 LOAD: AVG 0.327117 MAX 0.356405 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100274 LOAD: AVG 0.327117 MAX 0.344814 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100274 LDB: =============== DONE WITH MIGRATION ================ 100274 Info: useSync: 1 useProxySync: 0 PRESSURE: 49502000 -507.419 62.561 176.972 62.561 -130.116 -242.056 176.972 -242.056 -125.531 GPRESSURE: 49502000 -430.958 56.6373 258.624 223.331 -140.482 -89.2536 95.6059 -169.614 -66.0621 PRESSAVG: 49502000 -18.1391 16.6753 13.0016 16.6753 -18.4211 -11.1787 13.0016 -11.1787 7.39641 GPRESSAVG: 49502000 -17.3199 20.7923 12.9523 15.4676 -17.4153 -10.9195 12.5478 -11.6919 7.72695 TIMING: 49502000 CPU: 100274, 0.0092716/step Wall: 100274, 0.00927161/step, 1.28257 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49502000 1921.0412 10525.8896 6808.9453 88.6602 -81510.1829 478.0106 0.0000 0.0000 24267.4936 -37420.1424 308.3945 -61687.6360 -37247.5638 309.0601 -254.3555 -212.5008 349653.5393 -9.7213 -9.0027 PRESSURE: 49502500 171.73 125.561 -390.344 125.561 -3.22684 283.134 -390.344 283.134 37.1514 GPRESSURE: 49502500 169.395 349.672 -393.935 51.3162 75.6131 -26.2911 -228.562 286.801 87.7838 PRESSAVG: 49502500 27.1746 -66.4172 -32.0879 -66.4172 44.9647 28.4088 -32.0879 28.4088 -34.6679 GPRESSAVG: 49502500 26.732 -68.3191 -32.2572 -66.2462 42.3944 28.007 -29.9192 28.1065 -33.3573 TIMING: 49502500 CPU: 100279, 0.00924697/step Wall: 100279, 0.00924697/step, 1.27788 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49502500 1849.7726 10547.3362 6775.2888 91.8115 -81243.6666 487.3314 0.0000 0.0000 24137.5205 -37354.6057 306.7428 -61492.1262 -37173.2690 308.5031 68.5517 110.9305 349628.7006 12.4905 11.9231 PRESSURE: 49503000 49.2959 -180.537 152.341 -180.537 162.365 67.2618 152.341 67.2618 33.5782 GPRESSURE: 49503000 -59.0616 -183.729 41.007 -84.3853 268.64 140.373 256.294 152.183 142.018 PRESSAVG: 49503000 7.55292 -13.0493 -46.4806 -13.0493 -21.7565 84.5731 -46.4806 84.5731 7.94592 GPRESSAVG: 49503000 8.58483 -12.5071 -47.5725 -12.7571 -22.2737 86.4011 -46.8755 86.6318 7.72272 TIMING: 49503000 CPU: 100283, 0.00923265/step Wall: 100283, 0.00923265/step, 1.27462 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49503000 1918.9131 10465.8687 6855.5697 85.9729 -81514.6394 601.9729 0.0000 0.0000 24445.0631 -37141.2791 310.6510 -61586.3422 -36958.2326 309.8134 81.7464 117.1987 349765.3113 -2.0859 -1.9887 LDB: ============= START OF LOAD BALANCING ============== 100288 LDB: ============== END OF LOAD BALANCING =============== 100288 LDB: =============== DONE WITH MIGRATION ================ 100288 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100289 LDB: Largest compute 3084 load 0.046911 is 14.2% of average load 0.329591 LDB: Average compute 0.011257 is 3.4% of average load 0.329591 LDB: TIME 100289 LOAD: AVG 0.329591 MAX 0.352277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100289 LOAD: AVG 0.329591 MAX 0.352277 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100289 LOAD: AVG 0.329591 MAX 0.347057 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100289 LDB: =============== DONE WITH MIGRATION ================ 100289 Info: useSync: 1 useProxySync: 0 PRESSURE: 49503500 368.955 97.7583 307.006 97.7583 197.489 241.263 307.006 241.263 194.717 GPRESSURE: 49503500 306.149 95.033 387.199 112.334 197.472 115.205 48.7349 250.949 392.311 PRESSAVG: 49503500 7.07144 -71.7377 -31.3144 -71.7377 -22.366 31.505 -31.3144 31.505 -0.536299 GPRESSAVG: 49503500 7.74795 -70.9872 -31.6831 -73.1958 -21.8647 29.8446 -31.4766 31.724 -0.470579 TIMING: 49503500 CPU: 100288, 0.00924177/step Wall: 100288, 0.00924177/step, 1.27459 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49503500 1884.3171 10540.8813 6861.7878 90.1558 -81336.2933 767.9399 0.0000 0.0000 24419.7719 -36771.4395 310.3296 -61191.2115 -36598.8418 309.9804 253.7205 298.6441 349427.7726 -5.2769 -4.8625 PRESSURE: 49504000 -69.8206 409.573 93.901 409.573 -574.139 64.3024 93.901 64.3024 447.127 GPRESSURE: 49504000 -96.9769 375.102 195.294 378.066 -400.515 -11.3831 287.639 121.895 313.243 PRESSAVG: 49504000 -14.0798 -2.20339 45.5879 -2.20339 9.36417 11.9608 45.5879 11.9608 20.6365 GPRESSAVG: 49504000 -15.062 -0.909413 45.8481 -3.10729 8.62594 14.0305 46.9652 13.3183 21.7824 TIMING: 49504000 CPU: 100292, 0.00922295/step Wall: 100292, 0.00922295/step, 1.27072 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49504000 1888.6816 10480.3285 6788.5254 76.2441 -81078.0927 474.6050 0.0000 0.0000 24400.7689 -36968.9392 310.0881 -61369.7081 -36799.1089 310.9482 -65.6108 -61.4162 350996.0879 5.3070 5.1155 PRESSURE: 49504500 -163.674 -252.857 609.996 -252.857 -855.219 60.4849 609.996 60.4849 348.235 GPRESSURE: 49504500 -53.5908 -248.509 458.786 -309.914 -750.369 85.8925 441.172 14.2203 201.309 PRESSAVG: 49504500 81.3692 33.6725 28.1037 33.6725 -105.533 49.4501 28.1037 49.4501 -10.3378 GPRESSAVG: 49504500 81.8455 34.9892 28.3374 33.1034 -105.576 50.2037 25.3363 48.0943 -10.3063 TIMING: 49504500 CPU: 100297, 0.00920847/step Wall: 100297, 0.00920847/step, 1.26744 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49504500 1913.2502 10473.3010 6866.7002 92.6320 -81447.6416 789.6152 0.0000 0.0000 24414.9861 -36897.1569 310.2688 -61312.1430 -36715.2066 310.8483 -223.5527 -200.8835 350758.6890 -11.5006 -11.3454 LDB: ============= START OF LOAD BALANCING ============== 100303 LDB: ============== END OF LOAD BALANCING =============== 100303 LDB: =============== DONE WITH MIGRATION ================ 100303 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100303 LDB: Largest compute 1766 load 0.044637 is 13.6% of average load 0.327578 LDB: Average compute 0.011230 is 3.4% of average load 0.327578 LDB: TIME 100304 LOAD: AVG 0.327578 MAX 0.356136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100304 LOAD: AVG 0.327578 MAX 0.356136 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100304 LOAD: AVG 0.327578 MAX 0.345312 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100304 LDB: =============== DONE WITH MIGRATION ================ 100304 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49505000 WRITING COORDINATES TO RESTART FILE AT STEP 49505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49505000 -496.644 244.361 -4.29256 244.361 -559.252 -176.988 -4.29256 -176.988 -534.185 GPRESSURE: 49505000 -486.203 105.299 33.2174 341.099 -525.316 -178.91 61.2906 -257.45 -560.362 PRESSAVG: 49505000 35.447 1.24701 -4.72908 1.24701 -44.3942 2.42169 -4.72908 2.42169 -5.90052 GPRESSAVG: 49505000 35.0276 0.593863 -5.00655 -1.46667 -43.9577 2.0521 -5.97891 1.52698 -6.05493 TIMING: 49505000 CPU: 100302, 0.00932363/step Wall: 100302, 0.00932363/step, 1.282 hours remaining, 3951.109375 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: 49505000 1906.4050 10494.3590 6887.9894 79.4851 -81430.9972 498.0203 0.0000 0.0000 24548.7118 -37016.0265 311.9682 -61564.7383 -36838.3049 310.3470 -530.0272 -523.9602 351738.5694 -4.9492 -4.9950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49505000 PRESSURE: 49505500 269.935 -58.0841 167.008 -58.0841 67.1981 71.6405 167.008 71.6405 201.62 GPRESSURE: 49505500 320.148 60.3805 179.124 -59.6425 121.335 207 209.171 98.1572 159.083 PRESSAVG: 49505500 -46.7753 20.5989 3.1201 20.5989 25.2952 -30.9009 3.1201 -30.9009 -25.4668 GPRESSAVG: 49505500 -47.4452 19.6213 3.49822 21.9621 26.1877 -30.7502 4.03762 -30.6899 -25.8444 TIMING: 49505500 CPU: 100306, 0.00932295/step Wall: 100306, 0.00932295/step, 1.28061 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49505500 1858.9022 10433.3246 6817.1007 85.5556 -81166.2421 371.4228 0.0000 0.0000 24245.2542 -37354.6821 308.1118 -61599.9362 -37174.8863 310.2821 179.5842 200.1889 349377.7880 -15.6490 -15.7006 PRESSURE: 49506000 369.228 119.563 12.6131 119.563 -40.5292 25.8552 12.6131 25.8552 215.958 GPRESSURE: 49506000 364.428 152.188 -73.1919 186.392 115.808 190.165 37.9139 25.8873 80.7126 PRESSAVG: 49506000 73.4577 65.4391 2.515 65.4391 -25.9645 -4.66671 2.515 -4.66671 19.4418 GPRESSAVG: 49506000 74.3534 64.1142 1.22235 64.8888 -24.796 -5.10113 4.88001 -3.87611 21.313 TIMING: 49506000 CPU: 100311, 0.00933747/step Wall: 100311, 0.00933747/step, 1.28131 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49506000 1846.3665 10531.2888 6806.4873 89.3596 -81384.6489 566.8227 0.0000 0.0000 24353.7946 -37190.5294 309.4912 -61544.3240 -37017.8411 309.8318 181.5523 186.9829 349948.8355 22.3117 23.6235 PRESSURE: 49506500 -484.961 -80.0839 11.5602 -80.0839 -420.622 73.5867 11.5602 73.5867 21.0184 GPRESSURE: 49506500 -445.628 150.068 -28.0697 -155.711 -404.027 -8.16626 -68.9233 -85.1693 -59.3821 PRESSAVG: 49506500 -1.8748 -11.5167 -28.8526 -11.5167 2.2166 13.5361 -28.8526 13.5361 13.7905 GPRESSAVG: 49506500 -0.875663 -11.8106 -28.3639 -10.8228 4.22878 12.4329 -28.7974 13.917 12.868 TIMING: 49506500 CPU: 100316, 0.00933917/step Wall: 100316, 0.00933917/step, 1.28024 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49506500 2008.3834 10518.7774 6805.6844 87.0112 -81377.9243 550.0339 0.0000 0.0000 24513.8504 -36894.1836 311.5252 -61408.0340 -36721.9460 310.6660 -294.8549 -303.0125 350606.2981 4.7108 5.4070 LDB: ============= START OF LOAD BALANCING ============== 100318 LDB: ============== END OF LOAD BALANCING =============== 100318 LDB: =============== DONE WITH MIGRATION ================ 100318 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100318 LDB: Largest compute 3084 load 0.044346 is 13.5% of average load 0.329121 LDB: Average compute 0.011226 is 3.4% of average load 0.329121 LDB: TIME 100318 LOAD: AVG 0.329121 MAX 0.35622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100318 LOAD: AVG 0.329121 MAX 0.35622 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100318 LOAD: AVG 0.329121 MAX 0.346968 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100318 LDB: =============== DONE WITH MIGRATION ================ 100318 Info: useSync: 1 useProxySync: 0 PRESSURE: 49507000 -232.574 523.72 -174.16 523.72 -426.23 225.426 -174.16 225.426 19.7076 GPRESSURE: 49507000 -68.5586 664.953 -88.9014 307.306 -403.56 228.142 -1.74139 314.708 -51.0784 PRESSAVG: 49507000 57.241 -27.4494 20.1457 -27.4494 -96.6316 -49.4368 20.1457 -49.4368 2.7393 GPRESSAVG: 49507000 58.2333 -27.4742 22.833 -25.6619 -96.9412 -49.5095 20.8817 -49.7727 4.81682 TIMING: 49507000 CPU: 100320, 0.00934994/step Wall: 100320, 0.00934994/step, 1.28042 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49507000 1876.1530 10469.6328 6830.9688 91.3132 -81478.6681 729.3397 0.0000 0.0000 24360.8891 -37120.3714 309.5813 -61481.2605 -36945.3598 310.5573 -213.0321 -174.3989 349679.1662 -12.2171 -11.2970 PRESSURE: 49507500 -12.5655 -174.232 -421.104 -174.232 -277.519 -22.9434 -421.104 -22.9434 -286.62 GPRESSURE: 49507500 122.706 -158.828 -287.117 -266.527 -271.977 -146.257 -395.043 95.8449 -394.547 PRESSAVG: 49507500 52.0091 35.6547 -59.7699 35.6547 -73.7057 34.7958 -59.7699 34.7958 17.276 GPRESSAVG: 49507500 52.867 36.0135 -60.9982 33.8635 -73.9596 35.3175 -59.4867 34.2453 16.4654 TIMING: 49507500 CPU: 100325, 0.00932413/step Wall: 100325, 0.00932413/step, 1.27559 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49507500 1861.2932 10423.2878 6853.4935 84.6598 -81331.3818 608.9692 0.0000 0.0000 24438.9582 -37060.7201 310.5735 -61499.6783 -36877.3335 310.2279 -192.2347 -181.2726 349724.9523 -1.4736 -1.5424 PRESSURE: 49508000 53.6909 -6.04801 -188.918 -6.04801 461.317 120.594 -188.918 120.594 122.681 GPRESSURE: 49508000 -4.04666 -255.557 -17.868 -53.0817 525.067 201.17 -110.27 22.4996 123.821 PRESSAVG: 49508000 43.0803 68.7117 -54.2259 68.7117 -95.723 -55.8768 -54.2259 -55.8768 7.34472 GPRESSAVG: 49508000 42.7079 70.7061 -54.988 66.394 -95.5498 -56.074 -52.4779 -58.1688 7.51178 TIMING: 49508000 CPU: 100330, 0.00927508/step Wall: 100330, 0.00927508/step, 1.26759 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49508000 1884.0763 10395.8800 6878.2391 89.4004 -81281.5000 519.7002 0.0000 0.0000 24508.0262 -37006.1779 311.4512 -61514.2041 -36830.2739 310.6186 212.5630 214.9473 349290.9678 -15.0993 -15.1100 LDB: ============= START OF LOAD BALANCING ============== 100333 LDB: ============== END OF LOAD BALANCING =============== 100333 LDB: =============== DONE WITH MIGRATION ================ 100333 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100333 LDB: Largest compute 3084 load 0.043989 is 13.4% of average load 0.328719 LDB: Average compute 0.011233 is 3.4% of average load 0.328719 LDB: TIME 100333 LOAD: AVG 0.328719 MAX 0.35017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100333 LOAD: AVG 0.328719 MAX 0.35017 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100333 LOAD: AVG 0.328719 MAX 0.346122 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100333 LDB: =============== DONE WITH MIGRATION ================ 100333 Info: useSync: 1 useProxySync: 0 PRESSURE: 49508500 51.8568 -97.4794 -170.275 -97.4794 -93.2272 149.675 -170.275 149.675 -249.252 GPRESSURE: 49508500 4.629 71.4945 -315.582 -214.473 -139.47 433.302 -36.2758 127.774 -133.416 PRESSAVG: 49508500 -10.5624 1.00816 -12.9644 1.00816 28.8368 -40.5933 -12.9644 -40.5933 -14.2404 GPRESSAVG: 49508500 -12.0914 2.41547 -11.5867 1.58843 29.2928 -38.9198 -11.5308 -35.6633 -13.8678 TIMING: 49508500 CPU: 100334, 0.00926614/step Wall: 100334, 0.00926614/step, 1.26509 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49508500 1915.9852 10595.3428 6814.7143 87.7152 -81065.4794 647.7076 0.0000 0.0000 24320.8655 -36683.1488 309.0727 -61004.0143 -36506.8300 311.3211 -96.8741 -89.4188 351181.8986 1.3447 1.1112 PRESSURE: 49509000 161.714 250.727 -202.102 250.727 -176.752 158.841 -202.102 158.841 -466.922 GPRESSURE: 49509000 167.596 321.491 -114.567 441.717 -169.906 159.46 -60.725 32.3742 -438.925 PRESSAVG: 49509000 40.9476 28.2202 -49.8137 28.2202 -42.4676 -20.0259 -49.8137 -20.0259 4.0134 GPRESSAVG: 49509000 42.0673 27.9111 -50.2788 26.4701 -43.5284 -18.5634 -50.872 -22.8211 3.73676 TIMING: 49509000 CPU: 100339, 0.00922856/step Wall: 100339, 0.00922856/step, 1.25867 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49509000 1934.5192 10475.0053 6867.5390 84.5569 -81206.2007 447.4575 0.0000 0.0000 24466.0349 -36931.0880 310.9176 -61397.1228 -36761.6173 310.3428 -160.6534 -147.0781 350469.6282 0.8311 0.7585 PRESSURE: 49509500 -201.796 -271.982 60.8526 -271.982 -435.442 -119.853 60.8526 -119.853 -170.5 GPRESSURE: 49509500 -111.548 -293.603 11.0168 -355.41 -566.752 -86.2318 130.495 -57.6133 -112.086 PRESSAVG: 49509500 147.034 -17.917 17.429 -17.917 -58.3487 -40.0761 17.429 -40.0761 6.42009 GPRESSAVG: 49509500 147.445 -20.2172 18.1873 -17.1108 -58.301 -40.6643 15.9135 -40.2418 5.51434 TIMING: 49509500 CPU: 100344, 0.00932808/step Wall: 100344, 0.00932808/step, 1.27095 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49509500 1957.7085 10477.8295 6795.1435 91.3861 -81163.7228 360.2868 0.0000 0.0000 24420.3777 -37060.9907 310.3373 -61481.3684 -36882.6850 310.8849 -269.2460 -263.4620 350365.4024 31.7019 31.5526 LDB: ============= START OF LOAD BALANCING ============== 100348 LDB: ============== END OF LOAD BALANCING =============== 100348 LDB: =============== DONE WITH MIGRATION ================ 100348 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100348 LDB: Largest compute 3084 load 0.043809 is 13.3% of average load 0.329030 LDB: Average compute 0.011250 is 3.4% of average load 0.329030 LDB: TIME 100348 LOAD: AVG 0.32903 MAX 0.358573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100348 LOAD: AVG 0.32903 MAX 0.358573 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100348 LOAD: AVG 0.32903 MAX 0.346736 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100348 LDB: =============== DONE WITH MIGRATION ================ 100348 Info: useSync: 1 useProxySync: 0 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 201.918 106.663 252.561 106.663 -228.532 88.201 252.561 88.201 526.891 GPRESSURE: 49510000 262.133 48.8656 177.483 -20.1888 -83.6925 113.722 375.853 -11.6044 454.933 PRESSAVG: 49510000 34.9536 40.287 32.6928 40.287 -19.8488 -13.4395 32.6928 -13.4395 -36.353 GPRESSAVG: 49510000 34.6922 42.2373 32.613 40.9478 -19.9579 -11.646 31.82 -14.3488 -34.0571 TIMING: 49510000 CPU: 100348, 0.00934788/step Wall: 100348, 0.00934788/step, 1.27235 hours remaining, 3951.109375 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: 49510000 1880.5464 10383.3190 6854.4228 95.9563 -81631.4057 858.6861 0.0000 0.0000 24402.6651 -37155.8100 310.1122 -61558.4751 -36983.1796 309.5672 166.7590 211.1245 349454.5651 -7.0827 -6.4409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49510000 PRESSURE: 49510500 83.9671 44.3678 -404.679 44.3678 -94.7063 -60.0757 -404.679 -60.0757 -57.7159 GPRESSURE: 49510500 -52.6326 246.684 -377.044 18.8834 51.5895 -89.6518 -327.255 -5.68079 8.13223 PRESSAVG: 49510500 61.8901 17.1599 8.76226 17.1599 -63.7151 -78.4938 8.76226 -78.4938 15.1661 GPRESSAVG: 49510500 62.0538 16.0924 9.40328 17.7772 -62.8778 -79.0905 8.60546 -76.1164 14.0041 TIMING: 49510500 CPU: 100353, 0.00932879/step Wall: 100353, 0.00932879/step, 1.26846 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49510500 1920.2117 10371.2893 6825.9615 86.4695 -81593.0414 700.6895 0.0000 0.0000 24508.2704 -37180.1496 311.4543 -61688.4199 -37000.3631 309.6060 -22.8183 2.3630 350740.6867 4.4470 4.3934 PRESSURE: 49511000 2.84605 266.01 -166.867 266.01 -162.351 373.595 -166.867 373.595 -210.968 GPRESSURE: 49511000 -40.1213 281.992 -88.1832 262.626 -0.670499 340.612 -274.735 291.584 -196.486 PRESSAVG: 49511000 100.201 40.0299 -12.6846 40.0299 -89.9477 -14.6701 -12.6846 -14.6701 -10.9718 GPRESSAVG: 49511000 102.143 39.3238 -13.2393 39.3893 -91.1879 -14.4954 -9.8677 -13.5776 -9.43409 TIMING: 49511000 CPU: 100357, 0.00930121/step Wall: 100357, 0.00930121/step, 1.26341 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49511000 1872.4046 10466.2878 6792.0817 86.5414 -81290.9951 497.5571 0.0000 0.0000 24333.6513 -37242.4713 309.2352 -61576.1226 -37058.4244 310.0156 -123.4913 -79.0926 350402.7957 -0.2396 0.5071 LDB: ============= START OF LOAD BALANCING ============== 100363 LDB: ============== END OF LOAD BALANCING =============== 100363 LDB: =============== DONE WITH MIGRATION ================ 100363 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100363 LDB: Largest compute 3083 load 0.044139 is 13.4% of average load 0.329269 LDB: Average compute 0.011265 is 3.4% of average load 0.329269 LDB: TIME 100363 LOAD: AVG 0.329269 MAX 0.355469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100363 LOAD: AVG 0.329269 MAX 0.355469 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100363 LOAD: AVG 0.329269 MAX 0.347031 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100363 LDB: =============== DONE WITH MIGRATION ================ 100363 Info: useSync: 1 useProxySync: 0 PRESSURE: 49511500 287.734 25.041 -39.2043 25.041 288.963 -92.9097 -39.2043 -92.9097 -409.69 GPRESSURE: 49511500 145.214 131.457 -22.0174 -77.6777 375.357 -54.306 45.4489 -78.8409 -235.905 PRESSAVG: 49511500 55.7304 70.4567 -14.3971 70.4567 -75.4342 -32.2722 -14.3971 -32.2722 -16.4696 GPRESSAVG: 49511500 53.666 71.62 -13.4558 69.6668 -74.749 -31.0146 -13.6975 -32.5596 -17.2683 TIMING: 49511500 CPU: 100362, 0.0093082/step Wall: 100362, 0.0093082/step, 1.26307 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49511500 1864.7228 10382.1129 6850.2082 76.2620 -81281.3131 389.4723 0.0000 0.0000 24336.9580 -37381.5769 309.2772 -61718.5350 -37210.9663 309.3111 55.6690 94.8890 349900.0675 -12.0578 -12.7838 PRESSURE: 49512000 -148.934 254.002 -224.415 254.002 150.538 -65.7058 -224.415 -65.7058 70.8638 GPRESSURE: 49512000 -92.5105 310.894 -317.714 351.345 109.281 3.46613 -88.7557 18.1872 58.4639 PRESSAVG: 49512000 52.0094 62.2019 3.17663 62.2019 -32.5305 -8.78388 3.17663 -8.78388 -6.64161 GPRESSAVG: 49512000 55.2973 63.1639 3.10296 62.7256 -32.2179 -9.04163 1.17997 -10.5957 -7.19163 TIMING: 49512000 CPU: 100367, 0.00926389/step Wall: 100367, 0.00926388/step, 1.25577 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49512000 1928.1031 10458.9817 6867.0206 82.7782 -81165.3825 467.2975 0.0000 0.0000 24262.1221 -37099.0793 308.3262 -61361.2015 -36924.1345 309.7510 24.1559 25.0783 347736.0665 4.2791 5.2959 PRESSURE: 49512500 469.64 69.9036 -45.9099 69.9036 154.286 -139.482 -45.9099 -139.482 -446.557 GPRESSURE: 49512500 524.78 -45.6473 -75.2938 22.6633 51.9958 77.0846 -43.553 -180.42 -376.391 PRESSAVG: 49512500 -0.926004 8.6295 43.2342 8.6295 3.58261 -52.5996 43.2342 -52.5996 -32.3574 GPRESSAVG: 49512500 -2.20464 8.85984 45.7422 7.80861 3.70687 -52.3184 43.0554 -51.119 -31.3313 TIMING: 49512500 CPU: 100371, 0.00928398/step Wall: 100371, 0.00928398/step, 1.25721 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49512500 1909.1447 10428.3255 6843.2899 89.3372 -81351.5601 572.5413 0.0000 0.0000 24534.6834 -36974.2382 311.7899 -61508.9215 -36793.3012 310.0159 59.1229 66.7950 349714.8113 -9.9003 -9.9430 LDB: ============= START OF LOAD BALANCING ============== 100378 LDB: ============== END OF LOAD BALANCING =============== 100378 LDB: =============== DONE WITH MIGRATION ================ 100378 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100378 LDB: Largest compute 3084 load 0.044444 is 13.5% of average load 0.329161 LDB: Average compute 0.011275 is 3.4% of average load 0.329161 LDB: TIME 100378 LOAD: AVG 0.329161 MAX 0.358251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100378 LOAD: AVG 0.329161 MAX 0.358251 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100378 LOAD: AVG 0.329161 MAX 0.346449 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100378 LDB: =============== DONE WITH MIGRATION ================ 100378 Info: useSync: 1 useProxySync: 0 PRESSURE: 49513000 -497.813 198.492 -156.305 198.492 -422.648 89.2949 -156.305 89.2949 -189.093 GPRESSURE: 49513000 -446.273 -83.3964 -16.1471 56.6427 -520.157 116.726 -182.039 33.2116 -130.806 PRESSAVG: 49513000 -33.8939 -1.16856 16.4373 -1.16856 5.20417 -57.115 16.4373 -57.115 -0.366607 GPRESSAVG: 49513000 -34.8643 -1.18822 17.9763 1.22092 5.60811 -57.5787 16.1092 -57.4995 -2.43707 TIMING: 49513000 CPU: 100376, 0.00933087/step Wall: 100376, 0.00933088/step, 1.26226 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49513000 1927.1920 10366.4339 6869.5856 91.4077 -81337.4453 499.6525 0.0000 0.0000 24318.3132 -37264.8603 309.0403 -61583.1735 -37093.5956 310.2759 -369.8515 -365.7453 349537.0324 -9.6854 -10.5644 PRESSURE: 49513500 254.229 -37.983 -254.822 -37.983 -180.117 -26.9484 -254.822 -26.9484 334.531 GPRESSURE: 49513500 294.347 -105.672 -141.229 -42.4267 -135.286 -98.3027 -294.964 -72.3246 252.371 PRESSAVG: 49513500 32.8302 45.5303 49.3654 45.5303 28.3493 -34.8492 49.3654 -34.8492 5.72477 GPRESSAVG: 49513500 33.0013 45.5379 51.1315 45.1468 29.1569 -35.4384 50.5768 -35.0665 6.80017 TIMING: 49513500 CPU: 100381, 0.00923549/step Wall: 100381, 0.00923549/step, 1.24807 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49513500 1953.8643 10524.7843 6777.3774 95.8027 -81508.7382 547.2491 0.0000 0.0000 24377.3299 -37232.3305 309.7903 -61609.6604 -37058.2176 309.3791 136.2145 137.1437 350973.0015 22.3014 22.9861 PRESSURE: 49514000 657.595 61.1644 309.321 61.1644 281.455 11.8101 309.321 11.8101 604.733 GPRESSURE: 49514000 670.574 79.9259 218.96 113.15 334.399 18.3398 328.285 288.528 628.923 PRESSAVG: 49514000 43.8758 -3.95374 39.3314 -3.95374 -21.5085 1.25173 39.3314 1.25173 -8.01275 GPRESSAVG: 49514000 44.751 -3.1327 38.8544 -6.44442 -23.861 3.27852 36.7416 2.61966 -6.7508 TIMING: 49514000 CPU: 100385, 0.00928405/step Wall: 100385, 0.00928405/step, 1.25335 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49514000 1932.0372 10427.2400 6814.9632 78.4934 -81616.2072 736.3268 0.0000 0.0000 24498.5881 -37128.5586 311.3312 -61627.1467 -36953.0801 310.5221 514.5945 544.6320 349332.4962 4.7849 4.7131 PRESSURE: 49514500 57.0261 195.468 223.463 195.468 -350.82 -16.6923 223.463 -16.6923 -154.354 GPRESSURE: 49514500 155.107 262.17 180.469 131.565 -483.457 -70.6563 292.396 -146.98 -81.0449 PRESSAVG: 49514500 3.49124 42.3909 1.20452 42.3909 -22.1874 -86.102 1.20452 -86.102 14.1007 GPRESSAVG: 49514500 3.85901 42.4625 1.67248 42.2065 -21.7474 -86.6013 1.20478 -86.887 14.0438 TIMING: 49514500 CPU: 100390, 0.00928738/step Wall: 100390, 0.00928738/step, 1.25251 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49514500 1889.9188 10388.7983 6865.2118 101.7788 -81282.2414 523.5886 0.0000 0.0000 24403.7441 -37109.2011 310.1260 -61512.9451 -36935.2674 310.1218 -149.3827 -136.4650 351119.7589 -1.5318 -1.2815 LDB: ============= START OF LOAD BALANCING ============== 100392 LDB: ============== END OF LOAD BALANCING =============== 100392 LDB: =============== DONE WITH MIGRATION ================ 100392 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100393 LDB: Largest compute 216 load 0.042318 is 12.9% of average load 0.327319 LDB: Average compute 0.011196 is 3.4% of average load 0.327319 LDB: TIME 100393 LOAD: AVG 0.327319 MAX 0.353324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100393 LOAD: AVG 0.327319 MAX 0.353324 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100393 LOAD: AVG 0.327319 MAX 0.344995 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100393 LDB: =============== DONE WITH MIGRATION ================ 100393 Info: useSync: 1 useProxySync: 0 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 353.267 80.3304 -281.856 80.3304 -110.168 29.7282 -281.856 29.7282 52.8598 GPRESSURE: 49515000 287.06 151.134 -249.475 -118.947 -37.2146 237.873 -370.463 18.1726 80.1898 PRESSAVG: 49515000 -10.3615 36.09 -13.8385 36.09 -4.16261 5.43121 -13.8385 5.43121 10.6227 GPRESSAVG: 49515000 -10.4887 35.103 -13.3786 34.8559 -4.98358 5.40038 -14.9378 5.25541 9.7285 TIMING: 49515000 CPU: 100395, 0.00929242/step Wall: 100395, 0.00929243/step, 1.2519 hours remaining, 3951.109375 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: 49515000 1831.7837 10559.6932 6871.1037 104.4038 -81187.7919 549.9157 0.0000 0.0000 24243.5701 -37027.3217 308.0904 -61270.8918 -36847.2580 309.5735 98.6529 110.0118 349245.4846 -1.3005 -1.9146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49515000 PRESSURE: 49515500 131.503 -86.6414 91.8273 -86.6414 371.62 -9.09684 91.8273 -9.09684 -233.673 GPRESSURE: 49515500 133.943 15.183 35.6731 -185.873 514.132 190.484 43.177 -105.126 -279.536 PRESSAVG: 49515500 -20.4624 51.1477 -22.1255 51.1477 19.8537 -61.4957 -22.1255 -61.4957 -39.7969 GPRESSAVG: 49515500 -19.0848 49.3969 -21.5779 52.675 17.4923 -61.7263 -22.7086 -60.9661 -40.4848 TIMING: 49515500 CPU: 100399, 0.00927779/step Wall: 100399, 0.00927779/step, 1.24864 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49515500 1933.7891 10414.5628 6866.5892 85.7974 -81564.7193 696.2049 0.0000 0.0000 24367.7614 -37200.0146 309.6687 -61567.7760 -37025.6774 310.4793 89.8166 122.8463 349985.1415 -13.4685 -14.0258 PRESSURE: 49516000 263.021 87.2778 159.987 87.2778 -211.59 43.1767 159.987 43.1767 251.998 GPRESSURE: 49516000 393.524 2.57859 64.3381 -50.7705 -261.538 126.837 309.489 139.091 253.74 PRESSAVG: 49516000 26.5699 -18.9876 19.5071 -18.9876 -14.027 -5.89161 19.5071 -5.89161 -22.2749 GPRESSAVG: 49516000 24.5206 -17.161 19.5694 -20.4915 -13.5888 -3.88566 18.9444 -5.21949 -21.4957 TIMING: 49516000 CPU: 100404, 0.00930595/step Wall: 100404, 0.00930595/step, 1.25113 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49516000 1897.8571 10393.4365 6816.3253 76.4458 -81388.0572 732.0405 0.0000 0.0000 24249.2741 -37222.6780 308.1629 -61471.9520 -37053.2899 309.4523 101.1430 128.5752 351434.5045 -3.2440 -3.5213 LDB: ============= START OF LOAD BALANCING ============== 100407 LDB: ============== END OF LOAD BALANCING =============== 100407 LDB: =============== DONE WITH MIGRATION ================ 100407 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100408 LDB: Largest compute 3083 load 0.044087 is 13.4% of average load 0.328363 LDB: Average compute 0.011231 is 3.4% of average load 0.328363 LDB: TIME 100408 LOAD: AVG 0.328363 MAX 0.348875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100408 LOAD: AVG 0.328363 MAX 0.348875 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100408 LOAD: AVG 0.328363 MAX 0.345851 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100408 LDB: =============== DONE WITH MIGRATION ================ 100408 Info: useSync: 1 useProxySync: 0 PRESSURE: 49516500 138.546 140.076 -203.532 140.076 -263.653 200.744 -203.532 200.744 -245.568 GPRESSURE: 49516500 23.2914 247.421 -246.613 238.958 -205.601 149.753 -149.92 133.236 -140.514 PRESSAVG: 49516500 -16.4319 16.1787 -13.7266 16.1787 15.3513 6.0165 -13.7266 6.0165 -3.69685 GPRESSAVG: 49516500 -16.5578 15.6109 -12.2926 16.2189 14.0745 4.07029 -15.9186 3.65563 -6.08285 TIMING: 49516500 CPU: 100409, 0.00925053/step Wall: 100409, 0.00925053/step, 1.2424 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49516500 1932.1473 10351.2087 6877.5741 99.3203 -81298.6696 543.9453 0.0000 0.0000 24427.9974 -37066.4764 310.4342 -61494.4739 -36899.3382 309.3570 -123.5584 -107.6078 349407.7284 -1.5925 -2.8554 PRESSURE: 49517000 59.1494 184.94 427.409 184.94 -89.3125 -160.257 427.409 -160.257 -33.5215 GPRESSURE: 49517000 93.5917 -20.9578 323.842 274.826 39.5638 -198.448 433.796 -95.7136 -166.423 PRESSAVG: 49517000 66.1549 22.9406 -6.6327 22.9406 -33.1219 19.446 -6.6327 19.446 -11.388 GPRESSAVG: 49517000 68.0293 24.6691 -4.46776 19.5836 -33.4849 17.4189 -8.08855 20.2741 -11.4715 TIMING: 49517000 CPU: 100413, 0.0092226/step Wall: 100413, 0.0092226/step, 1.23737 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49517000 1907.4991 10411.0123 6842.3107 80.3611 -81309.0361 574.0014 0.0000 0.0000 24576.4360 -36917.4156 312.3205 -61493.8515 -36734.9246 310.6056 -21.2282 -11.0892 349829.0402 7.2150 7.6910 PRESSURE: 49517500 -245.085 -219.784 111 -219.784 -135.813 318.85 111 318.85 15.2445 GPRESSURE: 49517500 -296.85 -107.392 17.2498 -99.698 10.0803 505.387 161.128 138.492 -81.3151 PRESSAVG: 49517500 50.4653 9.62946 18.4214 9.62946 -4.35741 60.4242 18.4214 60.4242 4.12475 GPRESSAVG: 49517500 49.022 9.29839 16.4359 10.9495 -3.83506 63.0542 18.8078 59.8881 5.71312 TIMING: 49517500 CPU: 100418, 0.00919482/step Wall: 100418, 0.00919482/step, 1.23236 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49517500 1945.4600 10609.8148 6801.0241 82.5056 -81310.2730 528.1478 0.0000 0.0000 24403.1089 -36940.2119 310.1179 -61343.3207 -36759.5428 310.6448 -121.8844 -122.6950 350345.2914 16.7442 16.9667 LDB: ============= START OF LOAD BALANCING ============== 100422 LDB: ============== END OF LOAD BALANCING =============== 100422 LDB: =============== DONE WITH MIGRATION ================ 100422 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100422 LDB: Largest compute 3083 load 0.044279 is 13.5% of average load 0.328343 LDB: Average compute 0.011244 is 3.4% of average load 0.328343 LDB: TIME 100422 LOAD: AVG 0.328343 MAX 0.350669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100422 LOAD: AVG 0.328343 MAX 0.350669 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100422 LOAD: AVG 0.328343 MAX 0.34619 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100422 LDB: =============== DONE WITH MIGRATION ================ 100422 Info: useSync: 1 useProxySync: 0 PRESSURE: 49518000 616.222 -280.555 215.503 -280.555 318.413 -198.02 215.503 -198.02 373.228 GPRESSURE: 49518000 587.966 -33.5427 260.314 -299.298 340.554 -148.732 269.765 -191.745 417.817 PRESSAVG: 49518000 12.4073 -0.0798015 1.6447 -0.0798014 -6.49667 -51.6272 1.6447 -51.6272 27.7845 GPRESSAVG: 49518000 14.6572 0.470535 3.71351 -1.71938 -6.57133 -51.638 1.3539 -51.5633 26.8944 TIMING: 49518000 CPU: 100422, 0.00917892/step Wall: 100422, 0.00917892/step, 1.22896 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49518000 1915.0405 10507.7186 6836.3737 92.5324 -81426.3131 695.7622 0.0000 0.0000 24423.7028 -36955.1829 310.3796 -61378.8857 -36771.6876 311.6510 435.9544 448.7790 351701.1603 11.2317 11.6601 PRESSURE: 49518500 -574.524 77.4959 -162.566 77.4959 -315.192 213.611 -162.566 213.611 -544.684 GPRESSURE: 49518500 -620.963 103.293 -217.807 -117.329 -247.824 104.792 -23.0206 121.647 -510.551 PRESSAVG: 49518500 43.8614 -15.2689 64.2315 -15.2689 -4.73529 -14.4563 64.2315 -14.4563 -3.79847 GPRESSAVG: 49518500 45.0943 -16.5697 63.0498 -12.3766 -4.89657 -15.018 62.1167 -15.0254 -1.57104 TIMING: 49518500 CPU: 100427, 0.00917145/step Wall: 100427, 0.00917145/step, 1.22668 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49518500 1970.8777 10508.3688 6847.0727 103.2351 -81491.1416 578.3114 0.0000 0.0000 24484.9485 -36998.3273 311.1579 -61483.2758 -36818.1876 310.8672 -478.1333 -459.7792 350909.4760 11.7759 12.8756 PRESSURE: 49519000 104.819 129.142 -252.741 129.142 197.797 119.955 -252.741 119.955 -350.598 GPRESSURE: 49519000 329.736 24.936 -233.474 14.4999 119.755 270.037 -136.822 247.541 -376.017 PRESSAVG: 49519000 15.2208 -16.8701 54.3196 -16.8701 16.1254 7.52615 54.3196 7.52615 -21.4743 GPRESSAVG: 49519000 15.4084 -16.6606 52.4142 -19.5004 16.341 8.94323 55.3669 7.49493 -21.6734 TIMING: 49519000 CPU: 100432, 0.00919822/step Wall: 100432, 0.00919822/step, 1.22898 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49519000 1964.4423 10416.7845 6849.1428 87.8281 -81456.8226 650.0911 0.0000 0.0000 24723.2468 -36765.2871 314.1862 -61488.5339 -36588.2066 311.0178 -15.9937 24.4913 350403.3654 3.2906 3.3587 LDB: ============= START OF LOAD BALANCING ============== 100437 LDB: ============== END OF LOAD BALANCING =============== 100437 LDB: =============== DONE WITH MIGRATION ================ 100437 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100437 LDB: Largest compute 3083 load 0.042303 is 12.9% of average load 0.328372 LDB: Average compute 0.011208 is 3.4% of average load 0.328372 LDB: TIME 100437 LOAD: AVG 0.328372 MAX 0.35373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100437 LOAD: AVG 0.328372 MAX 0.35373 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100437 LOAD: AVG 0.328372 MAX 0.345994 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100437 LDB: =============== DONE WITH MIGRATION ================ 100437 Info: useSync: 1 useProxySync: 0 PRESSURE: 49519500 542.58 -74.807 19.693 -74.807 373.13 -310.112 19.693 -310.112 532.045 GPRESSURE: 49519500 600.656 -75.8472 99.0084 -204.763 347.991 -292.06 -139.305 -228.208 604.576 PRESSAVG: 49519500 -24.3679 -9.97624 23.1293 -9.97624 -4.59739 -38.623 23.1293 -38.623 23.2053 GPRESSAVG: 49519500 -22.87 -12.4689 22.4871 -9.76997 -3.38601 -39.0782 22.246 -39.3393 24.2451 TIMING: 49519500 CPU: 100436, 0.00923977/step Wall: 100436, 0.00923977/step, 1.23325 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49519500 1867.3522 10510.9393 6874.2051 81.4704 -81818.8981 987.1093 0.0000 0.0000 24576.4073 -36921.4144 312.3202 -61497.8217 -36742.6957 311.1940 482.5851 517.7412 349895.0747 -1.9200 -0.6703 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 402.237 -184.229 29.0525 -184.229 -312.551 -159.015 29.0525 -159.015 -159.76 GPRESSURE: 49520000 385.546 44.7342 15.259 -147.644 -170.828 -100.45 -70.2637 -125.188 -202.462 PRESSAVG: 49520000 50.8583 16.0054 15.2451 16.0054 -31.7052 -28.6757 15.2451 -28.6757 -1.22422 GPRESSAVG: 49520000 51.1113 15.7105 15.9522 16.1434 -32.2402 -27.0529 16.7224 -30.1608 0.358488 TIMING: 49520000 CPU: 100441, 0.00929265/step Wall: 100441, 0.00929265/step, 1.23902 hours remaining, 3951.109375 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: 49520000 1975.2343 10573.5173 6868.0040 107.3794 -81699.3648 767.3340 0.0000 0.0000 24283.8831 -37124.0126 308.6027 -61407.8957 -36947.3739 311.0262 -23.3577 4.0854 349824.7345 5.9763 6.4099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49520000 PRESSURE: 49520500 102.566 -356.316 272.435 -356.316 -28.1471 8.22781 272.435 8.22781 -67.7553 GPRESSURE: 49520500 128.312 -277.376 166.886 -153.322 -44.8463 -48.6435 310.672 -121.427 14.9412 PRESSAVG: 49520500 -1.93681 48.6395 -14.0085 48.6395 -20.685 -14.5736 -14.0085 -14.5736 5.65559 GPRESSAVG: 49520500 -2.09618 48.975 -14.9288 49.6047 -19.6031 -15.1552 -14.7913 -15.0257 4.6921 TIMING: 49520500 CPU: 100445, 0.00921752/step Wall: 100445, 0.00921752/step, 1.22772 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49520500 1975.9458 10456.4994 6846.3245 84.0718 -81618.8139 611.8394 0.0000 0.0000 24663.0493 -36981.0836 313.4212 -61644.1330 -36804.8704 311.1623 2.2213 32.8023 349716.1098 -5.6554 -5.6691 LDB: ============= START OF LOAD BALANCING ============== 100452 LDB: ============== END OF LOAD BALANCING =============== 100452 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100452 LDB: ============= START OF LOAD BALANCING ============== 100452 LDB: Largest compute 3083 load 0.045024 is 13.7% of average load 0.329190 LDB: Average compute 0.011210 is 3.4% of average load 0.329190 LDB: TIME 100452 LOAD: AVG 0.32919 MAX 0.352435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100452 LOAD: AVG 0.32919 MAX 0.352435 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100452 LOAD: AVG 0.32919 MAX 0.347067 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100452 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100452 PRESSURE: 49521000 -459.382 -144.231 -5.1907 -144.231 199.36 -208.999 -5.1907 -208.999 7.31256 GPRESSURE: 49521000 -428.147 159.544 -53.9599 -151.795 234.103 -261.695 334.995 -9.79713 2.62554 PRESSAVG: 49521000 3.18603 -5.6863 -21.4483 -5.6863 -28.3285 -20.8509 -21.4483 -20.8509 10.2726 GPRESSAVG: 49521000 2.131 -5.82763 -20.0753 -7.41342 -29.834 -21.2551 -20.2131 -19.6806 11.1406 TIMING: 49521000 CPU: 100450, 0.00925124/step Wall: 100450, 0.00925124/step, 1.23093 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49521000 1885.4565 10550.1530 6794.5062 100.5142 -81475.5761 585.8324 0.0000 0.0000 24449.2307 -37109.8831 310.7040 -61559.1138 -36939.5505 310.7387 -84.2367 -63.8062 349895.9016 -4.9566 -5.5208 PRESSURE: 49521500 -714.823 -191.376 144.81 -191.376 195.692 100.766 144.81 100.766 -493.213 GPRESSURE: 49521500 -579.093 16.4769 32.0386 9.4036 93.3012 52.82 318.148 54.4251 -433.836 PRESSAVG: 49521500 60.5731 -27.1828 -21.6885 -27.1828 -55.8205 -22.2617 -21.6885 -22.2617 -1.72631 GPRESSAVG: 49521500 62.4955 -26.4797 -21.9086 -27.369 -54.8351 -21.5402 -22.8545 -23.1739 -0.642601 TIMING: 49521500 CPU: 100455, 0.00928362/step Wall: 100455, 0.00928362/step, 1.23395 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49521500 1908.4217 10376.5941 6841.8299 99.0902 -81095.7100 398.9089 0.0000 0.0000 24406.6362 -37064.2290 310.1627 -61470.8652 -36888.6887 310.0404 -337.4481 -306.5427 351028.1636 1.0088 2.3393 PRESSURE: 49522000 1.28105 -108.765 293.541 -108.765 -740.242 -396.862 293.541 -396.862 123.339 GPRESSURE: 49522000 24.6836 -138.164 83.3158 3.90155 -615.174 -307.92 335.685 -382.191 60.5219 PRESSAVG: 49522000 37.4342 6.11915 -49.8487 6.11915 -42.6422 -55.7199 -49.8487 -55.7199 -20.2555 GPRESSAVG: 49522000 38.7496 4.45744 -49.5313 7.84414 -41.6991 -56.7601 -49.7768 -55.0719 -20.8956 TIMING: 49522000 CPU: 100459, 0.0092752/step Wall: 100459, 0.0092752/step, 1.23154 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49522000 1861.9322 10500.0816 6834.7398 70.2009 -81435.9756 637.9109 0.0000 0.0000 24402.3688 -37128.7413 310.1085 -61531.1101 -36949.1532 310.4784 -205.2073 -176.6560 350870.1532 -8.4878 -7.9484 PRESSURE: 49522500 38.8596 -215.707 152.405 -215.707 -334.106 -248.422 152.405 -248.422 -3.30893 GPRESSURE: 49522500 100.319 -117.142 129.972 -286.302 -368.836 -111.419 117.394 -286.85 25.758 PRESSAVG: 49522500 -9.95388 -48.0399 -33.8306 -48.0399 -27.8968 -49.7616 -33.8306 -49.7616 3.34218 GPRESSAVG: 49522500 -11.4479 -45.381 -34.6262 -48.4317 -28.1857 -48.3997 -34.5184 -51.1822 3.02192 TIMING: 49522500 CPU: 100464, 0.00928091/step Wall: 100464, 0.00928091/step, 1.23101 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49522500 1906.9222 10528.6218 6814.0054 80.4088 -81264.4730 503.7936 0.0000 0.0000 24342.0065 -37088.7148 309.3414 -61430.7213 -36912.8994 310.1355 -99.5186 -80.9195 349375.7232 -11.5028 -12.2039 LDB: ============= START OF LOAD BALANCING ============== 100466 LDB: ============== END OF LOAD BALANCING =============== 100466 LDB: =============== DONE WITH MIGRATION ================ 100466 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100467 LDB: Largest compute 3083 load 0.043236 is 13.2% of average load 0.327951 LDB: Average compute 0.011248 is 3.4% of average load 0.327951 LDB: TIME 100467 LOAD: AVG 0.327951 MAX 0.356598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100467 LOAD: AVG 0.327951 MAX 0.356598 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100467 LOAD: AVG 0.327951 MAX 0.345741 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100467 LDB: =============== DONE WITH MIGRATION ================ 100467 Info: useSync: 1 useProxySync: 0 PRESSURE: 49523000 -284.929 76.3437 -199.547 76.3437 -372.713 83.3755 -199.547 83.3755 -201.284 GPRESSURE: 49523000 -171.016 34.8131 -194.57 68.3556 -394.332 70.792 -183.946 134.064 -224.575 PRESSAVG: 49523000 21.8959 -42.225 -55.2674 -42.225 -30.0328 -54.5641 -55.2674 -54.5641 -17.7592 GPRESSAVG: 49523000 21.9757 -42.8896 -53.2158 -44.2007 -29.6671 -54.5807 -55.0036 -54.7288 -18.2082 TIMING: 49523000 CPU: 100469, 0.00924679/step Wall: 100469, 0.00924679/step, 1.2252 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49523000 1947.3888 10421.9936 6825.8417 98.1764 -81678.3231 747.9637 0.0000 0.0000 24590.1571 -37046.8018 312.4949 -61636.9589 -36870.8506 310.8706 -286.3089 -263.3078 350477.1756 -8.6320 -8.6332 PRESSURE: 49523500 144.159 78.0611 -218.671 78.0611 253.881 40.4534 -218.671 40.4534 -278.95 GPRESSURE: 49523500 95.169 -48.6952 -216.83 139.754 252.813 142.696 -77.2227 7.76851 -206.342 PRESSAVG: 49523500 -68.1351 -3.98244 -59.3309 -3.98244 35.5581 19.4391 -59.3309 19.4391 11.5003 GPRESSAVG: 49523500 -67.6936 -4.82284 -61.062 -3.59418 35.3203 19.6573 -60.6702 19.4155 10.8634 TIMING: 49523500 CPU: 100473, 0.00922602/step Wall: 100473, 0.00922602/step, 1.22117 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49523500 1934.7268 10376.2794 6798.4651 96.6081 -81602.4751 622.5805 0.0000 0.0000 24667.5224 -37106.2928 313.4781 -61773.8152 -36921.6958 310.2576 39.6966 47.2131 350312.2189 -7.0256 -7.1699 PRESSURE: 49524000 428.747 -199.878 -165.575 -199.878 -165.131 6.84314 -165.575 6.84314 299.095 GPRESSURE: 49524000 387.773 -251.542 -70.9508 19.4855 -113.543 -86.5551 -152.974 -136.129 312.545 PRESSAVG: 49524000 7.81651 -1.24355 54.4705 -1.24355 92.5546 50.1254 54.4705 50.1254 11.5214 GPRESSAVG: 49524000 5.78016 -1.41705 54.2179 0.424739 92.843 49.7258 53.9697 51.5329 12.0158 TIMING: 49524000 CPU: 100478, 0.00924154/step Wall: 100478, 0.00924154/step, 1.22194 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49524000 1897.0330 10541.9422 6845.2683 105.8724 -81901.8929 798.8472 0.0000 0.0000 24534.3031 -37178.6266 311.7851 -61712.9297 -37001.0235 311.0783 187.5705 195.5915 350010.4662 37.2975 36.8796 LDB: ============= START OF LOAD BALANCING ============== 100481 LDB: ============== END OF LOAD BALANCING =============== 100481 LDB: =============== DONE WITH MIGRATION ================ 100481 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100482 LDB: Largest compute 3084 load 0.043808 is 13.3% of average load 0.328191 LDB: Average compute 0.011223 is 3.4% of average load 0.328191 LDB: TIME 100482 LOAD: AVG 0.328191 MAX 0.359604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100482 LOAD: AVG 0.328191 MAX 0.359604 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100482 LOAD: AVG 0.328191 MAX 0.345884 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100482 LDB: =============== DONE WITH MIGRATION ================ 100482 Info: useSync: 1 useProxySync: 0 PRESSURE: 49524500 99.0939 -126.409 466.741 -126.409 313.622 202.752 466.741 202.752 230.467 GPRESSURE: 49524500 73.1071 58.4405 498.393 -17.8771 373.842 192.843 649.574 210.519 288.017 PRESSAVG: 49524500 38.5404 -27.9051 55.0071 -27.9051 -19.3837 14.3679 55.0071 14.3679 21.2542 GPRESSAVG: 49524500 38.0642 -26.6918 53.8997 -26.9528 -19.9256 15.127 58.2318 15.4782 19.8797 TIMING: 49524500 CPU: 100482, 0.0092846/step Wall: 100482, 0.0092846/step, 1.22634 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49524500 1886.6372 10529.7675 6862.8187 101.1189 -81635.6656 709.4537 0.0000 0.0000 24104.8752 -37440.9945 306.3279 -61545.8697 -37270.1391 309.4470 214.3944 244.9889 348179.6915 13.4703 12.6727 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 -104.082 98.9541 9.6835 98.9541 363.889 -126.671 9.6835 -126.671 499.744 GPRESSURE: 49525000 82.0489 112.94 -61.6862 107.101 240.998 -162.42 83.5655 -99.6846 397.952 PRESSAVG: 49525000 16.4695 -9.25992 30.8811 -9.25992 2.56943 0.791896 30.8811 0.791896 -1.24777 GPRESSAVG: 49525000 16.4965 -11.8163 30.7063 -9.88114 2.57165 1.89234 29.8706 3.26864 -3.65034 TIMING: 49525000 CPU: 100487, 0.00925694/step Wall: 100487, 0.00925694/step, 1.2214 hours remaining, 3951.109375 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: 49525000 1904.5446 10358.2121 6825.8927 90.4358 -81814.7261 909.7701 0.0000 0.0000 24497.9247 -37227.9462 311.3228 -61725.8709 -37041.3843 309.0365 253.1835 240.3329 350029.0274 5.9304 5.1393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49525000 PRESSURE: 49525500 -485.218 176.734 -75.8319 176.734 291.129 503.132 -75.8319 503.132 211.364 GPRESSURE: 49525500 -470.046 44.5049 -104.004 34.4158 245.914 509.657 1.72596 293.994 301.145 PRESSAVG: 49525500 -23.3492 -45.104 -15.3272 -45.104 -22.1329 7.4347 -15.3272 7.4347 3.42451 GPRESSAVG: 49525500 -21.3724 -45.408 -15.4009 -44.731 -23.3525 7.3576 -15.0726 5.68403 3.64009 TIMING: 49525500 CPU: 100492, 0.00923573/step Wall: 100492, 0.00923573/step, 1.21732 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49525500 1904.4299 10376.1596 6871.0387 89.6168 -81561.8070 682.7661 0.0000 0.0000 24468.3181 -37169.4778 310.9466 -61637.7959 -36981.0055 309.8898 5.7583 25.6710 349553.3633 -14.0192 -13.6949 LDB: ============= START OF LOAD BALANCING ============== 100496 LDB: ============== END OF LOAD BALANCING =============== 100496 LDB: =============== DONE WITH MIGRATION ================ 100496 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100496 LDB: Largest compute 3084 load 0.042720 is 13.0% of average load 0.329659 LDB: Average compute 0.011266 is 3.4% of average load 0.329659 LDB: TIME 100496 LOAD: AVG 0.329659 MAX 0.35628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100496 LOAD: AVG 0.329659 MAX 0.35628 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100496 LOAD: AVG 0.329659 MAX 0.347533 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100496 LDB: =============== DONE WITH MIGRATION ================ 100496 Info: useSync: 1 useProxySync: 0 PRESSURE: 49526000 241.927 -97.2207 84.8252 -97.2207 -132.315 78.1572 84.8252 78.1572 265.462 GPRESSURE: 49526000 137.853 86.0888 37.5662 -42.658 8.49388 65.2134 9.11572 315.751 317.732 PRESSAVG: 49526000 37.4542 2.1862 -19.643 2.1862 -49.426 -15.258 -19.643 -15.258 29.3864 GPRESSAVG: 49526000 37.3532 0.389753 -19.7214 2.33277 -48.3781 -15.9179 -19.4403 -13.5169 29.0316 TIMING: 49526000 CPU: 100496, 0.00926429/step Wall: 100496, 0.00926429/step, 1.2198 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49526000 1909.8034 10466.2318 6863.9892 76.0678 -81383.6780 598.0376 0.0000 0.0000 24275.5115 -37194.0365 308.4964 -61469.5481 -37021.6355 309.7539 125.0245 154.6931 349596.1172 5.8049 6.0022 PRESSURE: 49526500 -277.007 -36.5593 272.547 -36.5593 179.799 132.099 272.547 132.099 -148.312 GPRESSURE: 49526500 -178.699 -52.5396 207.094 6.44096 141.478 79.6349 85.9707 178.071 -148.213 PRESSAVG: 49526500 -16.1752 23.1734 -11.9981 23.1734 -13.4584 25.212 -11.9981 25.212 17.9146 GPRESSAVG: 49526500 -15.2194 23.1959 -12.3489 25.6005 -14.4169 25.9307 -12.1698 21.9636 17.3221 TIMING: 49526500 CPU: 100501, 0.00944275/step Wall: 100501, 0.00944275/step, 1.24198 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49526500 1926.2505 10471.9991 6923.0030 105.6107 -81614.0140 700.8374 0.0000 0.0000 24565.1293 -36921.1839 312.1769 -61486.3132 -36753.1614 310.2987 -81.8401 -61.8114 348987.9152 -3.9063 -4.1047 PRESSURE: 49527000 282.223 126.855 7.95724 126.855 -153.093 211.371 7.95724 211.371 -157.737 GPRESSURE: 49527000 325.773 194.194 148.311 173.742 -128.369 128.66 121.264 107.926 -149.672 PRESSAVG: 49527000 59.3505 27.248 30.2487 27.248 -4.97342 -23.9348 30.2487 -23.9348 20.4751 GPRESSAVG: 49527000 59.7369 28.921 31.2038 27.6958 -5.35598 -24.169 30.6502 -22.8491 21.7704 TIMING: 49527000 CPU: 100506, 0.00922953/step Wall: 100506, 0.00922953/step, 1.21266 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49527000 1932.6571 10608.5890 6874.8695 96.2028 -81608.1535 798.3250 0.0000 0.0000 24563.8872 -36733.6228 312.1611 -61297.5100 -36559.5307 311.6524 -9.5357 15.9106 349465.9041 24.9507 25.3838 LDB: ============= START OF LOAD BALANCING ============== 100511 LDB: ============== END OF LOAD BALANCING =============== 100511 LDB: =============== DONE WITH MIGRATION ================ 100511 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100511 LDB: Largest compute 1766 load 0.043913 is 13.3% of average load 0.329741 LDB: Average compute 0.011236 is 3.4% of average load 0.329741 LDB: TIME 100511 LOAD: AVG 0.329741 MAX 0.356304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100511 LOAD: AVG 0.329741 MAX 0.356304 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100511 LOAD: AVG 0.329741 MAX 0.347357 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100511 LDB: =============== DONE WITH MIGRATION ================ 100511 Info: useSync: 1 useProxySync: 0 PRESSURE: 49527500 71.4975 -130.236 -269.709 -130.236 153.946 -243.495 -269.709 -243.495 444.384 GPRESSURE: 49527500 42.7803 -240.179 -372.753 -262.851 109.374 -183.133 -196.183 -118.725 497.045 PRESSAVG: 49527500 42.2628 -9.52227 14.9257 -9.52227 -62.2013 3.03586 14.9257 3.03586 -4.09808 GPRESSAVG: 49527500 42.1695 -9.3141 15.0785 -8.34442 -60.3917 2.27935 14.615 3.17788 -1.52127 TIMING: 49527500 CPU: 100510, 0.00921225/step Wall: 100510, 0.00921225/step, 1.20911 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49527500 1893.0936 10444.1413 6827.1156 92.1090 -81550.4566 790.7715 0.0000 0.0000 24506.1509 -36997.0747 311.4274 -61503.2256 -36824.7859 311.8331 223.2758 216.3997 351165.9483 -8.0122 -6.5812 PRESSURE: 49528000 38.6494 286.054 -262.829 286.054 -144.163 -174.392 -262.829 -174.392 -315.913 GPRESSURE: 49528000 175.361 169.22 -131.316 305.761 -161.476 -225.61 -290.995 -140.198 -321.593 PRESSAVG: 49528000 82.6005 -18.5965 19.3732 -18.5965 -17.3782 -14.4705 19.3732 -14.4705 -21.5981 GPRESSAVG: 49528000 82.8059 -18.565 21.3118 -19.3041 -18.6096 -13.6559 18.7821 -14.6112 -21.885 TIMING: 49528000 CPU: 100515, 0.00925639/step Wall: 100515, 0.00925639/step, 1.21362 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49528000 1896.1866 10355.4010 6794.5780 80.4667 -81707.2048 760.4803 0.0000 0.0000 24349.4393 -37470.6529 309.4358 -61820.0922 -37294.1064 309.3226 -140.4755 -102.5692 350230.6353 14.5414 14.1038 PRESSURE: 49528500 -160.512 -156.175 40.8271 -156.175 295.92 -526.298 40.8271 -526.298 620.383 GPRESSURE: 49528500 -106.684 -229.894 137.455 -11.6902 410.453 -432.575 -18.2755 -422.189 548.297 PRESSAVG: 49528500 -24.0068 37.8714 -30.4908 37.8714 78.3581 -17.9102 -30.4908 -17.9102 -2.23325 GPRESSAVG: 49528500 -25.0405 38.8737 -31.417 38.9223 77.7258 -18.5463 -28.3692 -18.6097 -4.1049 TIMING: 49528500 CPU: 100520, 0.00928893/step Wall: 100520, 0.00928893/step, 1.21659 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49528500 1923.3198 10333.0203 6865.9523 102.8459 -81439.9766 613.4676 0.0000 0.0000 24408.7779 -37192.5928 310.1899 -61601.3707 -37012.1003 308.5926 251.9303 284.0222 349764.8026 17.3727 16.1935 LDB: ============= START OF LOAD BALANCING ============== 100526 LDB: ============== END OF LOAD BALANCING =============== 100526 LDB: =============== DONE WITH MIGRATION ================ 100526 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100526 LDB: Largest compute 1040 load 0.044907 is 13.7% of average load 0.328564 LDB: Average compute 0.011240 is 3.4% of average load 0.328564 LDB: TIME 100526 LOAD: AVG 0.328564 MAX 0.359904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100526 LOAD: AVG 0.328564 MAX 0.359904 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100526 LOAD: AVG 0.328564 MAX 0.346398 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100526 LDB: =============== DONE WITH MIGRATION ================ 100526 Info: useSync: 1 useProxySync: 0 PRESSURE: 49529000 -897.35 -369.885 438.582 -369.885 -315.19 240.064 438.582 240.064 220.669 GPRESSURE: 49529000 -722.997 -265.328 444.628 -343.311 -212.435 224.21 254.463 209.346 44.6953 PRESSAVG: 49529000 -82.1641 1.24769 -5.24996 1.24769 70.1432 -15.7181 -5.24996 -15.7181 -27.7228 GPRESSAVG: 49529000 -83.3043 0.676752 -6.90754 2.03595 71.0325 -16.165 -6.52055 -15.9635 -29.0093 TIMING: 49529000 CPU: 100524, 0.00938485/step Wall: 100524, 0.00938485/step, 1.22785 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49529000 1968.1312 10623.7019 6914.7078 77.3248 -81775.0920 755.3361 0.0000 0.0000 24294.8134 -37141.0768 308.7417 -61435.8902 -36957.4200 309.4285 -330.6237 -296.9121 350524.6316 -13.2479 -13.7604 PRESSURE: 49529500 316.802 372.971 434.304 372.971 32.7354 481.569 434.304 481.569 327.35 GPRESSURE: 49529500 411.141 289.524 339.358 377.702 -33.2642 462.324 449.755 299.64 379.123 PRESSAVG: 49529500 -47.775 42.4222 64.8672 42.4222 -22.8767 58.9483 64.8672 58.9483 -13.6668 GPRESSAVG: 49529500 -46.9965 43.4679 66.1744 39.6989 -21.8699 58.4187 65.7223 59.6447 -14.9548 TIMING: 49529500 CPU: 100529, 0.00923075/step Wall: 100529, 0.00923074/step, 1.20641 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49529500 1933.6875 10470.4856 6815.7361 92.5058 -81629.8776 743.2783 0.0000 0.0000 24398.9020 -37175.2825 310.0644 -61574.1845 -37008.0642 309.7675 225.6289 252.3333 349042.3707 -28.1062 -27.9404 PRESSURE: 49530000 -244.639 270.571 -92.8097 270.571 -194.833 144.34 -92.8097 144.34 87.4189 GPRESSURE: 49530000 -196.555 300.113 -23.4959 236.211 -122.807 74.2276 17.4863 -89.1837 80.4506 PRESSAVG: 49530000 -24.3305 -12.9059 -18.4366 -12.9059 13.2554 -0.300203 -18.4366 -0.300203 -1.43293 GPRESSAVG: 49530000 -25.4168 -11.3939 -18.4993 -10.6064 12.6571 -2.56848 -19.3027 0.693945 -1.67613 TIMING: 49530000 CPU: 100534, 0.00929463/step Wall: 100534, 0.00929463/step, 1.21347 hours remaining, 3951.109375 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: 49530000 1900.4141 10361.0550 6826.0040 96.4016 -81235.8636 422.4049 0.0000 0.0000 24314.4387 -37315.1453 308.9911 -61629.5840 -37131.5383 310.0494 -117.3512 -79.6372 350107.9124 -4.1693 -4.8119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49530000 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: 49530500 -4.26554 112.349 168.571 112.349 308.963 -260.12 168.571 -260.12 314.254 GPRESSURE: 49530500 76.3165 203.723 149.873 3.43489 280.997 -221.608 -8.86843 -76.6236 378.553 PRESSAVG: 49530500 33.0808 -10.9315 -8.27551 -10.9315 21.0674 -22.7304 -8.27551 -22.7304 -1.59689 GPRESSAVG: 49530500 35.7894 -13.2594 -7.86579 -11.844 18.3577 -22.804 -9.68287 -23.7517 -1.43084 TIMING: 49530500 CPU: 100538, 0.00927856/step Wall: 100538, 0.00927856/step, 1.21008 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49530500 1865.3475 10382.8386 6829.8688 89.7442 -81495.7810 730.8660 0.0000 0.0000 24283.2260 -37313.8898 308.5944 -61597.1158 -37137.9392 309.1689 206.3172 245.2890 348479.1867 17.5171 17.5721 LDB: ============= START OF LOAD BALANCING ============== 100541 LDB: ============== END OF LOAD BALANCING =============== 100541 LDB: =============== DONE WITH MIGRATION ================ 100541 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100541 LDB: Largest compute 1084 load 0.043293 is 13.2% of average load 0.329014 LDB: Average compute 0.011256 is 3.4% of average load 0.329014 LDB: TIME 100541 LOAD: AVG 0.329014 MAX 0.357093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100541 LOAD: AVG 0.329014 MAX 0.357093 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100541 LOAD: AVG 0.329014 MAX 0.346589 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100541 LDB: =============== DONE WITH MIGRATION ================ 100541 Info: useSync: 1 useProxySync: 0 PRESSURE: 49531000 332.375 221.663 153.244 221.663 44.7606 -126.821 153.244 -126.821 276.585 GPRESSURE: 49531000 303.45 236.088 117.04 89.7877 32.5835 -278.719 79.1077 23.6498 293.225 PRESSAVG: 49531000 75.2277 25.9614 52.7666 25.9614 -16.6396 13.6845 52.7666 13.6845 -0.0218833 GPRESSAVG: 49531000 73.7925 27.0465 54.1717 26.4523 -16.3043 12.4087 53.0606 14.685 0.081094 TIMING: 49531000 CPU: 100543, 0.00935883/step Wall: 100543, 0.00935883/step, 1.21925 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49531000 1893.4028 10595.6260 6840.1398 89.4621 -81728.9070 881.4064 0.0000 0.0000 24463.4199 -36965.4500 310.8843 -61428.8700 -36788.9409 310.3442 217.9069 209.7529 350183.8922 19.5221 19.1897 PRESSURE: 49531500 381.824 -286.008 70.3487 -286.008 134.86 -425.36 70.3487 -425.36 618.879 GPRESSURE: 49531500 415.536 -143.187 153.225 -213.963 227.145 -425.589 -38.3749 -368.322 589.897 PRESSAVG: 49531500 52.202 8.01867 15.042 8.01867 -22.76 11.9537 15.042 11.9537 9.21778 GPRESSAVG: 49531500 53.2325 7.68541 16.3303 11.0377 -23.729 11.419 13.9775 11.6792 9.365 TIMING: 49531500 CPU: 100547, 0.00927447/step Wall: 100547, 0.00927447/step, 1.20697 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49531500 1898.0594 10510.1568 6783.2149 85.4945 -81581.2619 654.0046 0.0000 0.0000 24390.1950 -37260.1367 309.9538 -61650.3317 -37084.3726 311.1044 378.5212 410.8595 347459.5874 12.8866 12.9562 PRESSURE: 49532000 -243.865 -132.693 -7.98064 -132.693 -757.889 -38.7923 -7.98064 -38.7923 -443.401 GPRESSURE: 49532000 -96.2963 -178.107 89.6421 -161.696 -787.169 46.7091 109.705 -72.1895 -491.934 PRESSAVG: 49532000 90.7571 17.4998 51.6249 17.4998 -17.0012 -20.934 51.6249 -20.934 -1.3605 GPRESSAVG: 49532000 90.6283 19.552 50.9393 16.4678 -16.1987 -21.019 51.4251 -19.556 -2.86239 TIMING: 49532000 CPU: 100552, 0.00931053/step Wall: 100552, 0.00931053/step, 1.21037 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49532000 1939.0770 10477.4246 6812.3808 83.8701 -81199.5223 366.2698 0.0000 0.0000 24209.3285 -37311.1714 307.6553 -61520.5000 -37132.7347 310.2345 -481.7187 -458.4664 349016.3140 24.1318 23.8557 LDB: ============= START OF LOAD BALANCING ============== 100556 LDB: ============== END OF LOAD BALANCING =============== 100556 LDB: =============== DONE WITH MIGRATION ================ 100556 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100556 LDB: Largest compute 3083 load 0.045888 is 13.9% of average load 0.329705 LDB: Average compute 0.011285 is 3.4% of average load 0.329705 LDB: TIME 100556 LOAD: AVG 0.329705 MAX 0.356512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100556 LOAD: AVG 0.329705 MAX 0.356512 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100556 LOAD: AVG 0.329705 MAX 0.3474 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100556 LDB: =============== DONE WITH MIGRATION ================ 100556 Info: useSync: 1 useProxySync: 0 PRESSURE: 49532500 -182.029 127.619 184.204 127.619 312.4 -124.174 184.204 -124.174 -20.5662 GPRESSURE: 49532500 -205.835 82.5466 92.1377 18.1946 260.404 -65.0354 121.268 -119.054 18.7114 PRESSAVG: 49532500 62.5586 7.83622 10.072 7.83622 -45.8003 1.5013 10.072 1.5013 15.628 GPRESSAVG: 49532500 63.0999 7.57389 9.69988 6.93305 -45.8966 1.71594 8.86083 0.36366 16.4952 TIMING: 49532500 CPU: 100557, 0.00928499/step Wall: 100557, 0.00928499/step, 1.20576 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49532500 1943.6991 10378.5436 6817.6133 97.9434 -81085.9472 427.7187 0.0000 0.0000 24499.4572 -36920.9719 311.3423 -61420.4291 -36740.3496 310.2549 36.6014 24.4270 349584.2562 10.7954 11.2328 PRESSURE: 49533000 -374.929 -83.7996 -267.867 -83.7996 168.793 142.994 -267.867 142.994 -275.101 GPRESSURE: 49533000 -119.147 -242.793 -230.329 -75.6916 96.8601 127.48 -268.091 177.414 -369.288 PRESSAVG: 49533000 114.931 -30.3025 4.16604 -30.3025 -52.7209 16.282 4.16604 16.282 25.962 GPRESSAVG: 49533000 115.257 -31.445 5.85251 -32.4184 -53.3927 16.2818 4.8748 15.6606 26.2627 TIMING: 49533000 CPU: 100561, 0.00921863/step Wall: 100561, 0.00921863/step, 1.19586 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49533000 1917.7514 10494.6553 6814.5374 97.5248 -81112.0333 459.1320 0.0000 0.0000 24504.5183 -36823.9140 311.4066 -61328.4323 -36657.6455 311.0448 -160.4123 -130.5252 350275.4259 29.3908 29.3755 PRESSURE: 49533500 -699.004 -103.081 125.28 -103.081 -580.379 190.443 125.28 190.443 -450.723 GPRESSURE: 49533500 -700.131 57.535 -79.0077 -78.4277 -513.098 171.018 147.506 118.127 -429.245 PRESSAVG: 49533500 22.0308 -10.0505 30.4328 -10.0505 -11.4855 -56.5423 30.4328 -56.5423 -44.7027 GPRESSAVG: 49533500 20.6837 -11.0954 28.926 -9.40544 -12.1929 -57.1294 30.8466 -56.6396 -43.5665 TIMING: 49533500 CPU: 100566, 0.00916829/step Wall: 100566, 0.00916829/step, 1.18806 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49533500 1926.5688 10467.3159 6800.7150 94.8171 -80791.8632 246.4512 0.0000 0.0000 24327.4024 -36928.5928 309.1558 -61255.9952 -36753.4039 310.4265 -576.7021 -547.4913 351594.6345 -11.3858 -11.6919 LDB: ============= START OF LOAD BALANCING ============== 100570 LDB: ============== END OF LOAD BALANCING =============== 100570 LDB: =============== DONE WITH MIGRATION ================ 100570 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100571 LDB: Largest compute 3084 load 0.043660 is 13.3% of average load 0.327934 LDB: Average compute 0.011199 is 3.4% of average load 0.327934 LDB: TIME 100571 LOAD: AVG 0.327934 MAX 0.351495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100571 LOAD: AVG 0.327934 MAX 0.351495 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100571 LOAD: AVG 0.327934 MAX 0.345595 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100571 LDB: =============== DONE WITH MIGRATION ================ 100571 Info: useSync: 1 useProxySync: 0 PRESSURE: 49534000 -291.918 -201.362 -423.22 -201.362 -54.3612 394.82 -423.22 394.82 -1.74012 GPRESSURE: 49534000 -321.224 -163.521 -358.662 -303.034 67.9294 187.611 -345.973 351.195 -88.349 PRESSAVG: 49534000 -21.66 -17.4774 3.96268 -17.4774 13.3042 22.8436 3.96268 22.8436 -9.11751 GPRESSAVG: 49534000 -21.015 -20.5212 3.71253 -19.6865 13.3942 22.2019 5.1091 20.9584 -9.03176 TIMING: 49534000 CPU: 100571, 0.00920786/step Wall: 100571, 0.00920786/step, 1.19191 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49534000 1934.6199 10299.0475 6883.1946 83.7524 -81423.7704 650.3967 0.0000 0.0000 24242.3673 -37330.3921 308.0752 -61572.7593 -37159.0544 309.9489 -116.0063 -113.8812 349785.9459 -5.8244 -5.5509 PRESSURE: 49534500 370.416 16.1944 93.103 16.1944 24.9465 240.232 93.103 240.232 -324.848 GPRESSURE: 49534500 212.732 3.85901 204.454 -123.889 84.5343 143.028 6.58735 162.57 -158.982 PRESSAVG: 49534500 3.21549 36.6187 -11.4423 36.6187 0.614869 -50.2121 -11.4423 -50.2121 3.07175 GPRESSAVG: 49534500 3.6672 36.9434 -9.89625 37.7182 1.51329 -49.7356 -13.8864 -49.7419 2.87387 TIMING: 49534500 CPU: 100575, 0.00918302/step Wall: 100575, 0.00918302/step, 1.18742 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49534500 1916.5522 10465.6481 6909.2232 88.2394 -81382.8042 599.2768 0.0000 0.0000 24417.3569 -36986.5076 310.2989 -61403.8645 -36800.8650 309.9794 23.5051 46.0950 349806.3507 2.3007 2.6848 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 635.579 -454.747 -299.282 -454.747 155.466 -129.085 -299.282 -129.085 354.995 GPRESSURE: 49535000 730.928 -332.9 -148.419 -419.239 161.252 -217.084 -241.945 149.61 239.836 PRESSAVG: 49535000 62.8843 51.0989 28.7849 51.0989 -31.4014 1.6048 28.7849 1.6048 7.33111 GPRESSAVG: 49535000 62.2952 49.7887 31.2936 49.635 -30.9305 0.496542 28.1603 1.17108 7.23091 TIMING: 49535000 CPU: 100580, 0.00952345/step Wall: 100580, 0.00952345/step, 1.23011 hours remaining, 3951.109375 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: 49535000 1943.0068 10524.9540 6791.5399 94.7337 -81365.1306 514.1632 0.0000 0.0000 24623.9342 -36872.7987 312.9242 -61496.7329 -36689.4843 311.4334 382.0132 377.3388 349719.3680 12.9380 12.8652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49535000 LDB: ============= START OF LOAD BALANCING ============== 100585 LDB: ============== END OF LOAD BALANCING =============== 100585 LDB: =============== DONE WITH MIGRATION ================ 100585 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100585 LDB: Largest compute 1766 load 0.042121 is 12.9% of average load 0.327544 LDB: Average compute 0.011227 is 3.4% of average load 0.327544 LDB: TIME 100585 LOAD: AVG 0.327544 MAX 0.355149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100586 LOAD: AVG 0.327544 MAX 0.355149 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100586 LOAD: AVG 0.327544 MAX 0.344999 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100586 LDB: =============== DONE WITH MIGRATION ================ 100586 Info: useSync: 1 useProxySync: 0 PRESSURE: 49535500 692.234 365.43 -71.5585 365.43 407.715 211.428 -71.5585 211.428 -98.177 GPRESSURE: 49535500 580.109 650.254 21.8442 149.339 390.077 351.806 -257.152 282.018 77.4702 PRESSAVG: 49535500 30.4502 43.597 -32.2473 43.597 14.4794 -5.60916 -32.2473 -5.60916 -27.2113 GPRESSAVG: 49535500 29.4852 44.8662 -33.6864 43.2652 13.9075 -4.35211 -32.8489 -5.24604 -27.1199 TIMING: 49535500 CPU: 100585, 0.00920527/step Wall: 100585, 0.00920527/step, 1.18774 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49535500 1927.6363 10520.1803 6826.6191 81.7168 -81742.7509 900.0489 0.0000 0.0000 24646.2151 -36840.3344 313.2073 -61486.5495 -36660.0733 311.5895 333.9241 349.2187 348640.9756 5.9061 5.4243 PRESSURE: 49536000 -309.305 -159.383 114.684 -159.383 432.224 100.789 114.684 100.789 150.161 GPRESSURE: 49536000 -279.179 -54.3524 91.2805 -305.15 466.187 200.459 -31.244 21.6731 221.506 PRESSAVG: 49536000 -26.1404 28.8879 8.79271 28.8879 15.9386 -8.22464 8.79271 -8.22464 -15.6492 GPRESSAVG: 49536000 -23.8613 26.2139 9.00964 29.2606 15.2929 -7.93417 8.95691 -9.85967 -14.4992 TIMING: 49536000 CPU: 100589, 0.00917316/step Wall: 100589, 0.00917316/step, 1.18232 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49536000 1912.1703 10381.5353 6893.7378 94.9226 -81460.5911 731.8055 0.0000 0.0000 24419.1771 -37027.2426 310.3221 -61446.4197 -36852.2857 310.1670 91.0267 136.1712 349349.2903 -8.6170 -7.6892 PRESSURE: 49536500 -403.636 96.8233 243.559 96.8233 -230.167 1.17403 243.559 1.17403 274.132 GPRESSURE: 49536500 -377.154 1.14042 39.631 68.7532 -278.522 -62.2449 274.919 158.061 312.621 PRESSAVG: 49536500 -11.1416 -8.84859 11.3546 -8.84859 -24.8617 -5.88117 11.3546 -5.88117 -4.66933 GPRESSAVG: 49536500 -13.3463 -9.94482 11.3241 -11.7532 -23.0284 -5.86764 12.2392 -5.20411 -4.30186 TIMING: 49536500 CPU: 100594, 0.00924346/step Wall: 100594, 0.00924346/step, 1.1901 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49536500 1984.8072 10510.7890 6833.0600 90.4138 -81445.0753 817.7168 0.0000 0.0000 24307.5600 -36900.7287 308.9036 -61208.2886 -36733.9773 310.6227 -119.8901 -114.3513 351600.6723 -13.5576 -13.5588 LDB: ============= START OF LOAD BALANCING ============== 100600 LDB: ============== END OF LOAD BALANCING =============== 100600 LDB: =============== DONE WITH MIGRATION ================ 100600 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100600 LDB: Largest compute 3084 load 0.045228 is 13.7% of average load 0.329393 LDB: Average compute 0.011273 is 3.4% of average load 0.329393 LDB: TIME 100600 LOAD: AVG 0.329393 MAX 0.353191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100600 LOAD: AVG 0.329393 MAX 0.353191 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100600 LOAD: AVG 0.329393 MAX 0.347235 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100600 LDB: =============== DONE WITH MIGRATION ================ 100600 Info: useSync: 1 useProxySync: 0 PRESSURE: 49537000 -88.1435 -251.578 99.2907 -251.578 -1.63241 178.236 99.2907 178.236 217.925 GPRESSURE: 49537000 -32.0933 -77.297 47.9498 -242.526 -99.9655 135.565 -94.8213 158.291 300.369 PRESSAVG: 49537000 -36.7138 11.4661 -24.8737 11.4661 58.1336 49.6774 -24.8737 49.6774 2.6354 GPRESSAVG: 49537000 -36.1164 10.7461 -23.9799 12.6137 59.5891 49.3239 -25.8263 49.6253 2.64325 TIMING: 49537000 CPU: 100598, 0.00923679/step Wall: 100598, 0.00923679/step, 1.18795 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49537000 1896.7008 10578.3165 6865.9719 97.5881 -80870.2283 256.7449 0.0000 0.0000 24379.3121 -36795.5939 309.8155 -61174.9060 -36616.5043 310.9297 42.7162 56.1033 349750.8425 8.0184 8.7053 PRESSURE: 49537500 692.339 143.738 -10.855 143.738 336.296 -175.526 -10.855 -175.526 1077.8 GPRESSURE: 49537500 536.959 105.51 37.7448 74.0689 454.158 -197.975 -201.208 77.2614 1156.34 PRESSAVG: 49537500 10.532 22.983 -31.5351 22.983 -23.0536 27.2938 -31.5351 27.2938 4.35603 GPRESSAVG: 49537500 8.6097 23.692 -30.8767 23.8075 -25.0486 28.0994 -31.981 27.0936 6.78115 TIMING: 49537500 CPU: 100603, 0.00919087/step Wall: 100603, 0.00919087/step, 1.18077 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49537500 1889.3908 10590.7093 6941.8739 92.9608 -82074.0065 1131.4354 0.0000 0.0000 24749.1026 -36678.5336 314.5148 -61427.6363 -36504.4127 312.2087 702.1441 715.8194 349204.0374 -2.7218 -3.2193 PRESSURE: 49538000 614.225 131.689 -80.8224 131.689 357.006 -254.211 -80.8224 -254.211 477.869 GPRESSURE: 49538000 496.915 122.187 77.8853 266.481 386.257 -238.148 -41.6071 -196.744 543.989 PRESSAVG: 49538000 16.8416 61.328 -13.9778 61.328 28.5038 -14.9603 -13.9778 -14.9603 -8.14177 GPRESSAVG: 49538000 16.3239 61.4793 -13.6214 62.9561 26.9026 -13.0464 -12.4967 -15.3115 -8.91031 TIMING: 49538000 CPU: 100608, 0.00921214/step Wall: 100608, 0.00921214/step, 1.18222 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49538000 1888.1640 10449.4996 6867.9296 93.5645 -81378.9083 635.6736 0.0000 0.0000 24412.6697 -37031.4074 310.2394 -61444.0771 -36849.3125 311.6479 483.0333 475.7201 349203.6662 12.4012 11.4387 PRESSURE: 49538500 105.089 -9.36367 -32.6671 -9.36367 226.71 295.418 -32.6671 295.418 105.503 GPRESSURE: 49538500 101.748 72.1137 -6.5128 86.8804 332.973 361.01 -123.644 258.148 64.0879 PRESSAVG: 49538500 -13.9878 30.9649 -14.8892 30.9649 5.49138 7.06941 -14.8892 7.06941 30.9384 GPRESSAVG: 49538500 -13.1058 31.3624 -17.1793 30.8268 4.34154 4.84167 -16.8579 8.94548 29.1606 TIMING: 49538500 CPU: 100612, 0.00920465/step Wall: 100612, 0.00920464/step, 1.17998 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49538500 1917.5401 10442.4274 6874.2515 92.4217 -81581.3367 686.3866 0.0000 0.0000 24331.9056 -37236.4039 309.2130 -61568.3095 -37051.9698 311.1097 145.7672 166.2696 350922.2218 7.4807 6.7988 LDB: ============= START OF LOAD BALANCING ============== 100615 LDB: ============== END OF LOAD BALANCING =============== 100615 LDB: =============== DONE WITH MIGRATION ================ 100615 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100615 LDB: Largest compute 3084 load 0.043805 is 13.3% of average load 0.328369 LDB: Average compute 0.011247 is 3.4% of average load 0.328369 LDB: TIME 100615 LOAD: AVG 0.328369 MAX 0.351407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100615 LOAD: AVG 0.328369 MAX 0.351407 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100615 LOAD: AVG 0.328369 MAX 0.345687 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100615 LDB: =============== DONE WITH MIGRATION ================ 100615 Info: useSync: 1 useProxySync: 0 PRESSURE: 49539000 -147.377 -170.674 -361.048 -170.674 -81.953 129.408 -361.048 129.408 -36.2956 GPRESSURE: 49539000 -96.3634 -226.179 -291.145 -73.5522 -32.9834 -17.1346 -176.953 222.131 -27.4574 PRESSAVG: 49539000 -3.30833 51.568 -23.5869 51.568 -2.68567 42.1773 -23.5869 42.1773 3.69146 GPRESSAVG: 49539000 -4.65786 52.3291 -21.8524 49.9719 -3.40976 42.5171 -26.4385 41.1891 5.95292 TIMING: 49539000 CPU: 100617, 0.00922085/step Wall: 100617, 0.00922086/step, 1.18078 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49539000 1856.9380 10684.0062 6899.8961 84.3308 -81434.7891 654.6102 0.0000 0.0000 24477.2230 -36777.7849 311.0597 -61255.0079 -36607.7224 310.1692 -88.5419 -52.2681 350983.0429 -0.7675 -0.7049 PRESSURE: 49539500 140.408 71.2401 152.834 71.2401 -336.733 162.176 152.834 162.176 39.8432 GPRESSURE: 49539500 211.515 25.4388 180.229 49.7103 -245.021 172.935 334.765 265.58 -30.3101 PRESSAVG: 49539500 11.008 23.74 34.8837 23.74 -21.3244 41.7761 34.8837 41.7761 -15.0524 GPRESSAVG: 49539500 12.6275 24.1183 32.4729 23.2484 -21.2446 41.6622 34.2116 40.6573 -15.7419 TIMING: 49539500 CPU: 100621, 0.00922534/step Wall: 100621, 0.00922534/step, 1.18007 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49539500 1948.6401 10441.3574 6843.3444 95.5664 -81471.0757 711.7059 0.0000 0.0000 24477.3465 -36953.1150 311.0613 -61430.4615 -36775.6152 310.8697 -52.1604 -21.2720 350864.8333 -8.4563 -8.1197 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 -274.803 -147.351 177.4 -147.351 -712.954 -154.084 177.4 -154.084 -530.628 GPRESSURE: 49540000 -256.598 -161.686 -68.9544 -88.6637 -649.166 -251.427 188.987 -87.4739 -577.33 PRESSAVG: 49540000 -44.4998 6.20665 -62.0862 6.20665 -21.1742 -0.697041 -62.0862 -0.697041 6.2604 GPRESSAVG: 49540000 -44.2137 6.43919 -62.2687 4.63518 -21.9826 0.321672 -61.6175 0.977651 6.77289 TIMING: 49540000 CPU: 100626, 0.00929079/step Wall: 100626, 0.00929079/step, 1.18716 hours remaining, 3951.109375 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: 49540000 1916.0433 10469.0391 6898.2555 79.8157 -81288.4170 285.7085 0.0000 0.0000 24415.4573 -37224.0976 310.2748 -61639.5550 -37044.8973 309.6169 -506.1284 -494.3646 350148.5149 -19.8045 -19.8078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49540000 LDB: ============= START OF LOAD BALANCING ============== 100629 LDB: ============== END OF LOAD BALANCING =============== 100629 LDB: =============== DONE WITH MIGRATION ================ 100629 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100630 LDB: Largest compute 454 load 0.045335 is 13.8% of average load 0.329382 LDB: Average compute 0.011226 is 3.4% of average load 0.329382 LDB: TIME 100630 LOAD: AVG 0.329382 MAX 0.353429 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100630 LOAD: AVG 0.329382 MAX 0.353429 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100630 LOAD: AVG 0.329382 MAX 0.346159 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100630 LDB: =============== DONE WITH MIGRATION ================ 100630 Info: useSync: 1 useProxySync: 0 PRESSURE: 49540500 -293.709 -18.6283 -271.477 -18.6283 -582.531 311.837 -271.477 311.837 -529.504 GPRESSURE: 49540500 -97.7719 -51.4768 -353.413 -6.2964 -730.224 292.043 -344.022 319.811 -539.285 PRESSAVG: 49540500 30.8585 1.53767 15.246 1.53767 -62.6383 18.6987 15.246 18.6987 10.3916 GPRESSAVG: 49540500 31.5696 1.3609 16.2142 2.01785 -63.4537 21.1006 16.2745 19.8709 10.4128 TIMING: 49540500 CPU: 100631, 0.00923911/step Wall: 100631, 0.00923911/step, 1.17927 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49540500 1932.1499 10393.4834 6916.6761 99.0493 -81464.7524 771.7301 0.0000 0.0000 24255.3193 -37096.3443 308.2398 -61351.6636 -36914.5317 310.1591 -468.5811 -455.7600 351231.4072 -7.1294 -7.1571 PRESSURE: 49541000 -6.85794 -146.614 188.352 -146.614 362.087 225.423 188.352 225.423 -88.2643 GPRESSURE: 49541000 31.1974 -214.03 201.741 -293.839 347.532 173.996 129.223 238.633 -42.1751 PRESSAVG: 49541000 -4.32517 -40.5741 -23.424 -40.5741 -8.72925 20.3151 -23.424 20.3151 1.62308 GPRESSAVG: 49541000 -5.53396 -40.8198 -22.3897 -39.0254 -8.07354 20.2193 -25.5942 19.7082 0.130424 TIMING: 49541000 CPU: 100635, 0.0091785/step Wall: 100635, 0.0091785/step, 1.17026 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49541000 1907.4800 10366.9292 6800.4854 80.1872 -81196.5838 457.5762 0.0000 0.0000 24395.4705 -37188.4553 310.0208 -61583.9258 -37012.6405 309.8156 88.9881 112.1848 349988.5482 -3.8104 -4.4924 PRESSURE: 49541500 -103.752 -111.763 85.0017 -111.763 193.41 -25.1748 85.0017 -25.1748 256.426 GPRESSURE: 49541500 16.4825 -51.8265 -13.1133 16.2955 159.919 186.133 11.3933 -27.4176 293.23 PRESSAVG: 49541500 -21.0259 7.7562 -39.1015 7.7562 72.0323 -25.9003 -39.1015 -25.9003 10.6545 GPRESSAVG: 49541500 -22.8358 10.4904 -38.4301 8.63163 71.9601 -26.9629 -37.5356 -26.2092 10.0654 TIMING: 49541500 CPU: 100640, 0.00921994/step Wall: 100640, 0.00921994/step, 1.17426 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49541500 1897.2708 10563.2476 6845.1654 77.9862 -81752.2004 657.2773 0.0000 0.0000 24550.7246 -37160.5285 311.9938 -61711.2531 -36976.8208 310.3260 115.3613 156.5438 349398.5884 20.5536 19.7299 LDB: ============= START OF LOAD BALANCING ============== 100644 LDB: ============== END OF LOAD BALANCING =============== 100644 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100644 LDB: ============= START OF LOAD BALANCING ============== 100644 LDB: Largest compute 3084 load 0.042670 is 12.9% of average load 0.329803 LDB: Average compute 0.011288 is 3.4% of average load 0.329803 LDB: TIME 100644 LOAD: AVG 0.329803 MAX 0.357925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100644 LOAD: AVG 0.329803 MAX 0.357925 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100644 LOAD: AVG 0.329803 MAX 0.347293 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100645 LDB: =============== DONE WITH MIGRATION ================ 100645 Info: useSync: 1 useProxySync: 0 PRESSURE: 49542000 78.4535 -0.572759 287.705 -0.572759 -99.3336 84.9188 287.705 84.9188 -160.743 GPRESSURE: 49542000 199.874 20.7087 336.35 -1.34242 -40.4824 -14.4503 144.696 -103.945 -340.038 PRESSAVG: 49542000 -68.3389 70.3544 11.5387 70.3544 61.788 -13.9347 11.5387 -13.9347 -2.05984 GPRESSAVG: 49542000 -68.9189 71.8545 10.5403 72.1328 61.6605 -13.2963 10.4576 -15.3991 -0.626119 TIMING: 49542000 CPU: 100644, 0.00921533/step Wall: 100644, 0.00921532/step, 1.17239 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49542000 1921.9165 10616.6403 6915.0935 89.8601 -81330.9768 319.5971 0.0000 0.0000 24286.3290 -37181.5403 308.6338 -61467.8693 -37012.2997 310.0290 -60.5412 -60.2155 347587.7277 -2.8703 -2.6282 PRESSURE: 49542500 70.4876 -392.891 -38.8397 -392.891 130.382 88.3833 -38.8397 88.3833 543.277 GPRESSURE: 49542500 38.2406 -163.254 -37.9139 -422.831 208.979 86.8561 -163.897 -101.854 539.428 PRESSAVG: 49542500 52.1819 47.5205 3.41721 47.5205 -53.4287 -18.0874 3.41721 -18.0874 -33.4238 GPRESSAVG: 49542500 50.2752 48.0528 2.55457 47.2143 -53.4059 -17.9757 2.74443 -18.1537 -32.7371 TIMING: 49542500 CPU: 100649, 0.00917922/step Wall: 100649, 0.00917922/step, 1.16653 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49542500 1841.4567 10477.7643 6911.1061 99.8198 -81726.1359 707.8288 0.0000 0.0000 24320.8969 -37367.2634 309.0731 -61688.1602 -37189.5675 309.3124 248.0490 262.2160 350719.8788 -11.5569 -11.9559 PRESSURE: 49543000 -280.261 144.285 38.8867 144.285 27.5597 -9.60435 38.8867 -9.60435 24.8567 GPRESSURE: 49543000 -284.399 168.83 -16.2004 114.06 94.2796 -160.051 67.3922 93.8664 8.5793 PRESSAVG: 49543000 20.7005 19.2296 23.5668 19.2296 -5.33382 32.4704 23.5668 32.4704 9.09992 GPRESSAVG: 49543000 21.986 21.4272 23.6833 16.6119 -4.60161 32.5193 21.9444 33.5344 9.81939 TIMING: 49543000 CPU: 100654, 0.009157/step Wall: 100654, 0.009157/step, 1.16243 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49543000 1860.6892 10466.4303 6914.4270 89.1643 -81552.4059 621.5835 0.0000 0.0000 24371.4681 -37228.6435 309.7158 -61600.1116 -37048.9374 308.0122 -75.9481 -60.5133 350086.2948 8.1555 9.0679 LDB: ============= START OF LOAD BALANCING ============== 100659 LDB: ============== END OF LOAD BALANCING =============== 100659 LDB: =============== DONE WITH MIGRATION ================ 100659 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100659 LDB: Largest compute 454 load 0.046547 is 14.2% of average load 0.328798 LDB: Average compute 0.011235 is 3.4% of average load 0.328798 LDB: TIME 100659 LOAD: AVG 0.328798 MAX 0.354675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100659 LOAD: AVG 0.328798 MAX 0.354675 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100659 LOAD: AVG 0.328798 MAX 0.346604 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100659 LDB: =============== DONE WITH MIGRATION ================ 100659 Info: useSync: 1 useProxySync: 0 PRESSURE: 49543500 93.5327 -225.494 371.308 -225.494 -400.398 -180.159 371.308 -180.159 -13.9505 GPRESSURE: 49543500 69.3715 -170.444 362.076 -113.624 -326.041 -177.868 248.285 -175.708 -0.145184 PRESSAVG: 49543500 18.8315 34.7597 15.6835 34.7597 -1.52781 10.7262 15.6835 10.7262 -5.20285 GPRESSAVG: 49543500 17.5379 33.1873 14.7254 34.3037 0.588095 9.03682 14.5645 11.0589 -7.73871 TIMING: 49543500 CPU: 100658, 0.0091974/step Wall: 100658, 0.0091974/step, 1.16628 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49543500 1894.2742 10421.4833 6916.8244 95.8159 -81553.5312 828.3639 0.0000 0.0000 24212.1425 -37184.6270 307.6911 -61396.7695 -37018.6640 309.9230 -106.9387 -85.6051 349835.4320 4.0336 3.4624 PRESSURE: 49544000 167.481 209.224 -32.2441 209.224 -361.992 134.235 -32.2441 134.235 -1124.3 GPRESSURE: 49544000 202.641 38.5218 146.673 338.3 -430.817 89.6226 -72.4059 320.133 -1055.25 PRESSAVG: 49544000 26.5932 -26.7883 98.4703 -26.7883 -55.8104 19.1002 98.4703 19.1002 30.6841 GPRESSAVG: 49544000 26.3029 -26.6444 97.4813 -23.854 -55.7732 19.0739 98.8597 20.7173 31.8056 TIMING: 49544000 CPU: 100663, 0.00921001/step Wall: 100663, 0.00921001/step, 1.1666 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49544000 1906.9190 10477.3056 6861.7409 85.1193 -81513.7567 576.3346 0.0000 0.0000 24613.5600 -36992.7774 312.7923 -61606.3374 -36802.5329 309.6447 -439.6048 -427.8097 348942.4143 0.4889 0.7784 PRESSURE: 49544500 76.1187 55.7134 342.428 55.7134 147.585 -197.106 342.428 -197.106 181.773 GPRESSURE: 49544500 15.8039 -72.1856 196.711 -203.765 134.474 -174.6 264.778 -180.78 300.433 PRESSAVG: 49544500 -26.3917 15.3687 46.659 15.3687 22.4519 60.0362 46.659 60.0362 -11.2837 GPRESSAVG: 49544500 -25.3296 14.8268 46.6754 14.9851 20.9826 61.3559 44.6116 59.7158 -10.3353 TIMING: 49544500 CPU: 100667, 0.00921194/step Wall: 100667, 0.00921193/step, 1.16557 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49544500 1904.2594 10432.8785 6930.6741 91.3593 -81454.7134 418.5791 0.0000 0.0000 24511.2168 -37165.7461 311.4917 -61676.9629 -36986.6918 311.0370 135.1590 150.2369 347514.5018 -5.0745 -4.8941 LDB: ============= START OF LOAD BALANCING ============== 100674 LDB: ============== END OF LOAD BALANCING =============== 100674 LDB: =============== DONE WITH MIGRATION ================ 100674 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100674 LDB: Largest compute 3084 load 0.046651 is 14.2% of average load 0.329682 LDB: Average compute 0.011276 is 3.4% of average load 0.329682 LDB: TIME 100674 LOAD: AVG 0.329682 MAX 0.356964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100674 LOAD: AVG 0.329682 MAX 0.356964 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100674 LOAD: AVG 0.329682 MAX 0.347313 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100674 LDB: =============== DONE WITH MIGRATION ================ 100674 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49545000 WRITING COORDINATES TO RESTART FILE AT STEP 49545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49545000 253.006 -145.862 36.4283 -145.862 -121.062 -257.855 36.4283 -257.855 434.327 GPRESSURE: 49545000 260.69 -8.66304 201.637 -34.3489 -16.3274 -158.54 126.836 -200.067 398.537 PRESSAVG: 49545000 -15.8555 38.9548 19.9125 38.9548 -7.6298 21.5903 19.9125 21.5903 20.4293 GPRESSAVG: 49545000 -15.7633 36.6769 20.7394 39.2864 -7.04419 21.5572 20.7193 21.8961 21.3407 TIMING: 49545000 CPU: 100672, 0.00934274/step Wall: 100672, 0.00934275/step, 1.18082 hours remaining, 3951.109375 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: 49545000 1861.8245 10442.0245 6951.9082 98.4005 -81472.8342 592.9504 0.0000 0.0000 24588.4090 -36937.3172 312.4727 -61525.7262 -36755.6459 311.0648 188.7571 214.2999 348649.7792 -1.0187 -0.4889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49545000 PRESSURE: 49545500 -8.01387 -129.626 -70.1091 -129.626 416.374 -6.11294 -70.1091 -6.11294 149.307 GPRESSURE: 49545500 113.191 -96.9439 -96.5126 56.5439 363.854 -60.941 -85.0325 263.653 148.01 PRESSAVG: 49545500 -50.7477 -37.7908 -19.2835 -37.7908 51.6717 48.2506 -19.2835 48.2506 -21.7983 GPRESSAVG: 49545500 -50.8263 -36.0098 -19.9578 -38.2343 50.7416 45.042 -21.2817 49.163 -21.748 TIMING: 49545500 CPU: 100677, 0.00924346/step Wall: 100677, 0.00924346/step, 1.16699 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49545500 1933.9412 10470.8491 6929.2695 90.5991 -81430.1411 584.3237 0.0000 0.0000 24292.2825 -37128.8759 308.7095 -61421.1584 -36942.4264 310.8697 185.8891 208.3515 349897.2413 -6.9581 -7.2776 PRESSURE: 49546000 -23.9732 -26.573 -31.5559 -26.573 548.207 57.7545 -31.5559 57.7545 429.04 GPRESSURE: 49546000 70.7845 -87.4606 144.675 -125.991 470.915 -14.2228 31.4054 156.797 486.136 PRESSAVG: 49546000 8.77065 28.462 5.9352 28.462 59.4424 42.854 5.9352 42.854 14.8971 GPRESSAVG: 49546000 8.62273 27.7844 5.1035 29.1522 61.7933 44.5577 7.29987 42.1024 12.5014 TIMING: 49546000 CPU: 100681, 0.0092219/step Wall: 100681, 0.0092219/step, 1.16298 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49546000 1915.8314 10400.0518 6936.5986 93.0953 -81359.6537 567.0726 0.0000 0.0000 24299.0364 -37147.9677 308.7953 -61447.0041 -36972.0437 309.7621 317.7579 342.6116 349907.4452 27.7034 27.6391 PRESSURE: 49546500 163.923 22.7426 304.677 22.7426 43.1048 279.479 304.677 279.479 -92.6086 GPRESSURE: 49546500 74.7928 141.367 237.632 -5.15385 54.3521 105.05 161.041 172.437 20.8089 PRESSAVG: 49546500 -8.95882 -19.0518 -12.6507 -19.0518 -6.97328 1.53336 -12.6507 1.53336 25.7682 GPRESSAVG: 49546500 -8.20137 -19.8948 -14.0722 -18.5442 -8.21864 0.583073 -12.7706 3.37754 25.6924 TIMING: 49546500 CPU: 100686, 0.00921234/step Wall: 100686, 0.00921234/step, 1.1605 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49546500 1865.2491 10541.7228 6880.6971 91.7261 -81358.0173 398.7771 0.0000 0.0000 24502.6545 -37077.1906 311.3829 -61579.8451 -36910.3756 310.2854 38.1397 49.9846 349760.5013 3.2787 3.0908 LDB: ============= START OF LOAD BALANCING ============== 100688 LDB: ============== END OF LOAD BALANCING =============== 100688 LDB: =============== DONE WITH MIGRATION ================ 100688 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100689 LDB: Largest compute 3084 load 0.047821 is 14.5% of average load 0.328919 LDB: Average compute 0.011235 is 3.4% of average load 0.328919 LDB: TIME 100689 LOAD: AVG 0.328919 MAX 0.351977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100689 LOAD: AVG 0.328919 MAX 0.351977 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100689 LOAD: AVG 0.328919 MAX 0.346504 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100689 LDB: =============== DONE WITH MIGRATION ================ 100689 Info: useSync: 1 useProxySync: 0 PRESSURE: 49547000 103.986 -5.7501 177.571 -5.7501 -131.872 -49.6668 177.571 -49.6668 313.099 GPRESSURE: 49547000 208.316 24.9482 168.28 -56.9732 -25.0346 -114.619 184.769 11.9492 165.317 PRESSAVG: 49547000 -6.15836 25.1241 48.4007 25.1241 38.1389 26.0852 48.4007 26.0852 -0.704026 GPRESSAVG: 49547000 -7.22575 23.4194 50.5245 25.5242 39.5775 25.5707 48.5393 25.6181 -1.25853 TIMING: 49547000 CPU: 100691, 0.00923298/step Wall: 100691, 0.00923298/step, 1.16182 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49547000 1862.2108 10440.5432 6908.4857 96.0321 -81510.5726 687.7529 0.0000 0.0000 24598.7370 -36916.8109 312.6040 -61515.5479 -36740.0733 310.1517 95.0709 116.1997 349987.5756 10.4255 10.3644 PRESSURE: 49547500 -108.071 194.238 -33.2245 194.238 22.3419 -184.953 -33.2245 -184.953 219.473 GPRESSURE: 49547500 -14.7659 260.313 113.957 234.125 0.556435 -163.627 -133.016 125.129 265.508 PRESSAVG: 49547500 -18.397 -10.0307 23.7433 -10.0307 2.75631 2.13316 23.7433 2.13316 2.8446 GPRESSAVG: 49547500 -16.6836 -9.62148 23.5819 -10.4719 2.49508 3.27054 24.3883 0.446404 3.10776 TIMING: 49547500 CPU: 100695, 0.00911301/step Wall: 100695, 0.00911301/step, 1.14545 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49547500 1913.8977 10382.4350 6930.2606 87.6081 -81390.3409 679.5708 0.0000 0.0000 24186.8925 -37209.6763 307.3702 -61396.5687 -37041.2157 310.0814 44.5815 83.7662 348994.6893 -4.2654 -3.6936 PRESSURE: 49548000 164.677 19.8244 -0.166852 19.8244 19.4058 -33.1646 -0.166852 -33.1646 189.421 GPRESSURE: 49548000 29.2933 -14.376 -175.535 -16.6248 15.2975 102.671 116.8 -151.725 338.756 PRESSAVG: 49548000 -35.9078 18.5945 -6.56288 18.5945 9.26473 -16.1098 -6.56288 -16.1098 -20.7578 GPRESSAVG: 49548000 -35.6161 19.7063 -8.23001 17.8712 11.7868 -16.3109 -8.98774 -17.6003 -20.042 TIMING: 49548000 CPU: 100700, 0.0092273/step Wall: 100700, 0.0092273/step, 1.15854 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49548000 1937.2188 10565.3495 6858.3440 88.4091 -81340.9114 554.9343 0.0000 0.0000 24317.3703 -37019.2854 309.0283 -61336.6557 -36837.0991 309.6046 124.5014 127.7823 349314.4653 -15.8003 -14.6238 LDB: ============= START OF LOAD BALANCING ============== 100703 LDB: ============== END OF LOAD BALANCING =============== 100703 LDB: =============== DONE WITH MIGRATION ================ 100703 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100703 LDB: Largest compute 454 load 0.044528 is 13.5% of average load 0.328970 LDB: Average compute 0.011239 is 3.4% of average load 0.328970 LDB: TIME 100703 LOAD: AVG 0.32897 MAX 0.360418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100703 LOAD: AVG 0.32897 MAX 0.360418 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100703 LOAD: AVG 0.32897 MAX 0.346418 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100703 LDB: =============== DONE WITH MIGRATION ================ 100703 Info: useSync: 1 useProxySync: 0 PRESSURE: 49548500 -238.018 92.9174 494.169 92.9174 -225.57 93.5106 494.169 93.5106 -286.323 GPRESSURE: 49548500 -189.804 237.704 520.644 163.245 -266.182 -28.5178 292.356 68.0363 -223.819 PRESSAVG: 49548500 -47.4554 -24.5511 53.9279 -24.5511 23.9587 26.317 53.9279 26.317 -7.2379 GPRESSAVG: 49548500 -47.138 -24.5229 53.6228 -23.4577 23.1594 26.4287 54.4257 26.1665 -6.81792 TIMING: 49548500 CPU: 100704, 0.00926613/step Wall: 100704, 0.00926613/step, 1.16213 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49548500 1952.3100 10599.5204 6904.4969 75.5744 -81704.4321 558.3963 0.0000 0.0000 24647.8861 -36966.2480 313.2285 -61614.1342 -36786.8411 310.8911 -249.9703 -226.6020 348343.7850 -10.2449 -10.2655 PRESSURE: 49549000 -160.757 -50.4977 135.146 -50.4977 111.857 29.4292 135.146 29.4292 458.438 GPRESSURE: 49549000 -64.3476 -78.3392 80.6363 -49.7841 150.816 -94.3531 82.0211 44.8317 382.522 PRESSAVG: 49549000 -49.7327 3.8603 31.4691 3.8603 -5.81959 22.806 31.4691 22.806 12.2765 GPRESSAVG: 49549000 -51.3134 2.82785 33.9957 3.22907 -6.26719 21.8567 31.1158 23.1548 11.1124 TIMING: 49549000 CPU: 100709, 0.00925986/step Wall: 100709, 0.00925986/step, 1.16005 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49549000 1874.8554 10334.3387 6859.6578 94.2659 -81335.1488 548.0495 0.0000 0.0000 24342.4842 -37281.4973 309.3475 -61623.9815 -37109.5964 309.6742 136.5125 156.3303 348897.5658 -14.4253 -15.4894 PRESSURE: 49549500 -107.061 226.195 205.679 226.195 -135.756 95.5515 205.679 95.5515 -281.431 GPRESSURE: 49549500 -232.072 283.584 177.376 131.794 -48.8647 -36.5188 -34.9271 -94.8376 -203.406 PRESSAVG: 49549500 -40.0284 -16.1869 -6.19649 -16.1869 -0.373453 11.9967 -6.19649 11.9967 29.7615 GPRESSAVG: 49549500 -41.1373 -13.5794 -7.14939 -16.3858 0.731783 12.9196 -6.76167 10.7776 29.465 TIMING: 49549500 CPU: 100714, 0.0092034/step Wall: 100714, 0.0092034/step, 1.1517 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49549500 1916.6596 10360.3567 6922.7353 88.4445 -81427.7639 417.5340 0.0000 0.0000 24625.8349 -37096.1988 312.9483 -61722.0338 -36918.7243 309.7137 -174.7492 -161.4476 349306.3454 -3.5468 -3.6468 LDB: ============= START OF LOAD BALANCING ============== 100718 LDB: ============== END OF LOAD BALANCING =============== 100718 LDB: =============== DONE WITH MIGRATION ================ 100718 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100718 LDB: Largest compute 3083 load 0.048678 is 14.8% of average load 0.328481 LDB: Average compute 0.011247 is 3.4% of average load 0.328481 LDB: TIME 100718 LOAD: AVG 0.328481 MAX 0.35161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100718 LOAD: AVG 0.328481 MAX 0.35161 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100718 LOAD: AVG 0.328481 MAX 0.346281 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100718 LDB: =============== DONE WITH MIGRATION ================ 100718 Info: useSync: 1 useProxySync: 0 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 302.32 -38.5176 -44.1474 -38.5176 77.2978 -802.088 -44.1474 -802.088 10.2241 GPRESSURE: 49550000 192.596 135.98 -84.9809 26.2405 263.874 -780.106 290.862 -704.335 57.034 PRESSAVG: 49550000 -34.8465 -23.3351 -8.88267 -23.3351 15.0459 20.781 -8.88267 20.781 -1.33944 GPRESSAVG: 49550000 -33.6154 -24.3536 -9.21251 -22.7279 15.7415 21.3974 -9.66522 20.353 -1.67222 TIMING: 49550000 CPU: 100718, 0.00929758/step Wall: 100718, 0.00929758/step, 1.1622 hours remaining, 3951.109375 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: 49550000 1912.4241 10618.2055 6892.8303 90.5486 -81433.7009 535.5291 0.0000 0.0000 24406.3978 -36977.7655 310.1597 -61384.1633 -36800.9484 310.8575 129.9473 171.1680 350660.5914 -7.0467 -6.5154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49550000 PRESSURE: 49550500 51.5951 106.21 106.56 106.21 -141.554 283.084 106.56 283.084 -266.44 GPRESSURE: 49550500 42.2165 185.54 94.8588 33.2134 -41.1134 295.803 67.3548 286.388 -288.138 PRESSAVG: 49550500 -37.3345 -16.6104 -5.81533 -16.6104 97.28 -23.0972 -5.81533 -23.0972 16.5818 GPRESSAVG: 49550500 -38.0164 -13.8693 -7.06685 -16.458 98.1253 -24.4798 -6.46163 -23.3705 15.682 TIMING: 49550500 CPU: 100723, 0.0092218/step Wall: 100723, 0.0092218/step, 1.15144 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49550500 1910.4521 10418.8621 6900.5008 86.9864 -81481.8897 561.1354 0.0000 0.0000 24299.7154 -37304.2374 308.8039 -61603.9528 -37126.4890 310.2643 -118.7996 -95.6783 349870.7089 25.5091 25.2637 PRESSURE: 49551000 -92.353 345.63 -17.5098 345.63 360.018 40.3676 -17.5098 40.3676 585.959 GPRESSURE: 49551000 73.6147 139.953 -20.8241 252.97 375.722 162.47 69.2871 -34.988 399.88 PRESSAVG: 49551000 -39.5543 47.0231 5.02953 47.0231 -23.6235 -53.1984 5.02953 -53.1984 28.2226 GPRESSAVG: 49551000 -40.0125 47.8943 4.02229 46.6346 -26.7529 -52.8896 5.25498 -54.9492 27.7227 TIMING: 49551000 CPU: 100727, 0.00921761/step Wall: 100727, 0.0092176/step, 1.14964 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49551000 1852.1007 10369.1880 6881.3719 85.3442 -81732.2528 764.9467 0.0000 0.0000 24283.6776 -37495.6236 308.6001 -61779.3013 -37317.5351 309.2523 284.5414 283.0724 349747.1926 -11.6517 -13.0142 LDB: ============= START OF LOAD BALANCING ============== 100733 LDB: ============== END OF LOAD BALANCING =============== 100733 LDB: =============== DONE WITH MIGRATION ================ 100733 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100733 LDB: Largest compute 3084 load 0.041677 is 12.7% of average load 0.328949 LDB: Average compute 0.011259 is 3.4% of average load 0.328949 LDB: TIME 100733 LOAD: AVG 0.328949 MAX 0.359419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100733 LOAD: AVG 0.328949 MAX 0.359419 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100733 LOAD: AVG 0.328949 MAX 0.346166 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100733 LDB: =============== DONE WITH MIGRATION ================ 100733 Info: useSync: 1 useProxySync: 0 PRESSURE: 49551500 -47.9224 -82.9164 266.74 -82.9164 403.927 -167.328 266.74 -167.328 502.225 GPRESSURE: 49551500 -13.1007 -45.9534 412.838 -62.8946 486.22 -155.553 191.501 -90.3764 478.14 PRESSAVG: 49551500 65.2778 34.5496 -20.0826 34.5496 -21.7195 -27.6697 -20.0826 -27.6697 -2.41812 GPRESSAVG: 49551500 63.4442 34.2696 -19.9697 34.1293 -21.845 -28.5705 -20.7962 -29.0906 -1.36905 TIMING: 49551500 CPU: 100732, 0.00923815/step Wall: 100732, 0.00923815/step, 1.15092 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49551500 1893.0804 10492.3866 6928.9062 94.3126 -81318.5617 423.4536 0.0000 0.0000 24366.9950 -37119.4274 309.6589 -61486.4224 -36948.6874 309.1923 286.0768 317.0866 348715.5041 13.7134 13.4101 PRESSURE: 49552000 92.9205 -268.828 -122.028 -268.828 -107.534 -224.585 -122.028 -224.585 -278.409 GPRESSURE: 49552000 -76.6013 26.6647 -53.385 -339.26 62.9873 -448.436 -65.3841 -258.376 -242.689 PRESSAVG: 49552000 -5.07115 -15.4071 -8.11767 -15.4071 -11.6218 -3.13229 -8.11767 -3.13229 -4.66148 GPRESSAVG: 49552000 -5.1413 -13.0615 -9.87159 -15.1388 -12.7752 -4.1326 -8.06438 -2.88366 -4.56768 TIMING: 49552000 CPU: 100737, 0.00918757/step Wall: 100737, 0.00918757/step, 1.14334 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49552000 1943.4168 10417.8427 6896.8283 93.9941 -81537.8174 693.5671 0.0000 0.0000 24327.6293 -37164.5392 309.1587 -61492.1685 -36995.1929 309.9029 -97.6739 -85.4345 350440.0883 -7.1181 -7.4947 PRESSURE: 49552500 48.9148 -238.546 -187.184 -238.546 41.0483 -200.248 -187.184 -200.248 171.922 GPRESSURE: 49552500 173.399 -173.964 -268.027 -217.627 -40.8634 -72.0553 -169.868 -202.35 184.407 PRESSAVG: 49552500 18.7274 27.4051 -17.1939 27.4051 -49.039 35.5704 -17.1939 35.5704 -23.968 GPRESSAVG: 49552500 18.118 25.0279 -14.7312 25.7927 -50.2649 35.519 -16.5857 34.0524 -23.2165 TIMING: 49552500 CPU: 100741, 0.00916979/step Wall: 100741, 0.00916979/step, 1.13986 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49552500 1904.8488 10280.0062 6854.8210 97.0083 -81710.6963 751.5943 0.0000 0.0000 24400.3986 -37422.0192 310.0834 -61822.4178 -37235.6329 308.4481 87.2951 105.6476 350097.1579 -18.0932 -18.4545 LDB: ============= START OF LOAD BALANCING ============== 100747 LDB: ============== END OF LOAD BALANCING =============== 100747 LDB: =============== DONE WITH MIGRATION ================ 100747 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100748 LDB: Largest compute 454 load 0.043324 is 13.2% of average load 0.329155 LDB: Average compute 0.011255 is 3.4% of average load 0.329155 LDB: TIME 100748 LOAD: AVG 0.329155 MAX 0.353194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100748 LOAD: AVG 0.329155 MAX 0.353194 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100748 LOAD: AVG 0.329155 MAX 0.346595 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100748 LDB: =============== DONE WITH MIGRATION ================ 100748 Info: useSync: 1 useProxySync: 0 PRESSURE: 49553000 44.8351 49.1031 -163.647 49.1031 103.354 312.047 -163.647 312.047 -243.593 GPRESSURE: 49553000 95.6893 159.001 -218.889 116.761 104.378 313.898 -195.967 286.074 -270.143 PRESSAVG: 49553000 -35.2901 -30.0331 49.0071 -30.0331 59.1381 -0.271013 49.0071 -0.271013 14.0014 GPRESSAVG: 49553000 -34.6605 -28.8176 50.4754 -29.237 59.193 0.557896 50.6699 -2.48245 13.2695 TIMING: 49553000 CPU: 100746, 0.009234/step Wall: 100746, 0.009234/step, 1.14655 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49553000 1912.5070 10434.0687 6870.1856 89.6327 -81524.6798 612.2253 0.0000 0.0000 24270.4246 -37335.6360 308.4317 -61606.0605 -37157.5960 308.9239 -31.8013 -23.3585 350605.9332 12.6165 12.6007 PRESSURE: 49553500 -288.502 -64.263 174.868 -64.263 -266.51 274.504 174.868 274.504 -500.483 GPRESSURE: 49553500 -456.947 -142.595 241.091 -101.831 -254.26 310.358 127.582 374.974 -310.518 PRESSAVG: 49553500 -14.0577 29.1177 2.53909 29.1177 -4.81925 83.1616 2.53909 83.1616 -1.37301 GPRESSAVG: 49553500 -13.0564 29.6703 2.88264 28.6202 -4.9617 83.1228 1.48158 83.9818 -0.130758 TIMING: 49553500 CPU: 100750, 0.00913003/step Wall: 100750, 0.00913003/step, 1.13238 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49553500 1958.1053 10428.0816 6858.9565 99.7497 -81471.5175 530.2139 0.0000 0.0000 24348.7219 -37247.6884 309.4267 -61596.4103 -37066.7859 309.9143 -351.8317 -340.5749 350791.1994 -6.7500 -6.0496 PRESSURE: 49554000 167.85 -25.3798 139.184 -25.3798 108.478 -96.9992 139.184 -96.9992 -329.147 GPRESSURE: 49554000 131.778 16.3235 47.9236 40.4746 2.0315 -135.236 211.563 -71.3058 -129.395 PRESSAVG: 49554000 8.55205 26.8565 13.9651 26.8565 -53.1684 31.8605 13.9651 31.8605 -2.7109 GPRESSAVG: 49554000 9.76586 26.6273 13.4016 25.791 -53.8575 31.3875 12.4764 31.2467 -3.04374 TIMING: 49554000 CPU: 100755, 0.00917693/step Wall: 100755, 0.00917693/step, 1.13692 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49554000 1897.2521 10388.7650 6831.5495 104.2297 -81486.8448 561.8874 0.0000 0.0000 24444.8029 -37258.3583 310.6477 -61703.1612 -37072.1386 309.8647 -17.6062 1.4714 349362.0661 -15.7757 -15.7118 PRESSURE: 49554500 294.475 188.598 -288.16 188.598 135.837 -136.227 -288.16 -136.227 -272.585 GPRESSURE: 49554500 291.105 215.058 -231.598 168.917 118.242 -185.895 -244.03 -60.0441 -194.652 PRESSAVG: 49554500 -21.98 23.6893 -72.5683 23.6893 49.2639 -22.6298 -72.5683 -22.6298 8.27769 GPRESSAVG: 49554500 -23.8164 24.0357 -69.7872 21.7131 50.024 -22.3927 -72.6868 -23.2052 9.39444 TIMING: 49554500 CPU: 100760, 0.00922725/step Wall: 100760, 0.00922725/step, 1.14187 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49554500 1974.0206 10370.9169 6821.3894 79.5014 -81300.0078 627.8992 0.0000 0.0000 24326.4800 -37099.8003 309.1441 -61426.2803 -36933.0456 309.5070 52.5757 71.5649 351536.8464 11.8539 11.8674 LDB: ============= START OF LOAD BALANCING ============== 100762 LDB: ============== END OF LOAD BALANCING =============== 100762 LDB: =============== DONE WITH MIGRATION ================ 100762 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100762 LDB: Largest compute 3083 load 0.041102 is 12.5% of average load 0.328076 LDB: Average compute 0.011189 is 3.4% of average load 0.328076 LDB: TIME 100762 LOAD: AVG 0.328076 MAX 0.35763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100762 LOAD: AVG 0.328076 MAX 0.35763 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100762 LOAD: AVG 0.328076 MAX 0.345263 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100762 LDB: =============== DONE WITH MIGRATION ================ 100762 Info: useSync: 1 useProxySync: 0 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 607.855 82.0046 -124.807 82.0046 -195.156 101.383 -124.807 101.383 -117.567 GPRESSURE: 49555000 537.489 67.8362 -101.457 139.646 -60.9558 160.607 -228.69 -135.799 -126.15 PRESSAVG: 49555000 -32.4138 22.6587 -27.9091 22.6587 23.0227 23.0154 -27.9091 23.0154 -3.29171 GPRESSAVG: 49555000 -31.1835 23.5672 -29.2349 24.102 22.6415 24.0854 -27.9972 23.7611 -3.79777 TIMING: 49555000 CPU: 100764, 0.00941274/step Wall: 100764, 0.00941274/step, 1.16352 hours remaining, 3951.109375 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: 49555000 1902.8287 10445.3338 6835.2163 95.8033 -81402.3869 718.1333 0.0000 0.0000 24460.7471 -36944.3244 310.8504 -61405.0714 -36757.0781 310.6547 98.3774 116.7944 351468.8994 -4.2276 -4.1133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49555000 PRESSURE: 49555500 -494.744 -71.8301 15.3085 -71.8301 414.049 -47.9563 15.3085 -47.9563 -363.062 GPRESSURE: 49555500 -394.622 -45.5371 1.8627 129.007 382.296 22.1243 67.6425 -131.581 -345.749 PRESSAVG: 49555500 25.2744 -10.9116 -76.1662 -10.9116 25.1942 -22.0349 -76.1662 -22.0349 -5.41537 GPRESSAVG: 49555500 25.4913 -9.94219 -77.6061 -11.6102 24.572 -22.5888 -75.5273 -21.9422 -4.03585 TIMING: 49555500 CPU: 100769, 0.0092469/step Wall: 100769, 0.0092469/step, 1.14174 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49555500 1916.7109 10471.7272 6827.0487 99.9908 -81241.5635 440.2312 0.0000 0.0000 24368.6955 -37117.1592 309.6806 -61485.8546 -36931.9167 310.5342 -147.9188 -119.3584 349524.7592 15.0178 15.3425 PRESSURE: 49556000 242.47 10.0358 211.175 10.0358 404.162 -159.798 211.175 -159.798 -31.6815 GPRESSURE: 49556000 383.157 28.8675 139.78 -50.9325 313.215 -219.012 276.435 -195.389 -15.0082 PRESSAVG: 49556000 -10.4933 26.6918 39.2351 26.6918 -25.992 -39.6191 39.2351 -39.6191 12.8145 GPRESSAVG: 49556000 -9.13256 27.2956 39.7514 28.11 -23.576 -40.9012 38.3251 -40.1366 10.985 TIMING: 49556000 CPU: 100774, 0.00922718/step Wall: 100774, 0.00922718/step, 1.13802 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49556000 1833.7759 10388.3775 6879.2468 88.0577 -81257.0906 584.1816 0.0000 0.0000 24427.7683 -37055.6827 310.4313 -61483.4510 -36883.4668 310.8930 204.9834 227.1213 351391.9898 -7.8903 -7.2412 LDB: ============= START OF LOAD BALANCING ============== 100777 LDB: ============== END OF LOAD BALANCING =============== 100777 LDB: =============== DONE WITH MIGRATION ================ 100777 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100777 LDB: Largest compute 3083 load 0.043202 is 13.2% of average load 0.328300 LDB: Average compute 0.011208 is 3.4% of average load 0.328300 LDB: TIME 100777 LOAD: AVG 0.3283 MAX 0.358838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100777 LOAD: AVG 0.3283 MAX 0.358838 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100777 LOAD: AVG 0.3283 MAX 0.346014 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100777 LDB: =============== DONE WITH MIGRATION ================ 100777 Info: useSync: 1 useProxySync: 0 PRESSURE: 49556500 -153.906 153.482 -327.819 153.482 -89.1866 -63.4747 -327.819 -63.4747 136.279 GPRESSURE: 49556500 -110.233 213.986 -361.188 51.4636 19.176 59.2027 -127.178 -17.8409 65.552 PRESSAVG: 49556500 26.5115 2.00104 25.9536 2.00104 -15.2592 -67.7622 25.9536 -67.7622 13.7935 GPRESSAVG: 49556500 26.2195 0.826223 25.6458 0.944536 -17.4613 -67.8861 25.7413 -68.5767 16.0388 TIMING: 49556500 CPU: 100778, 0.00931734/step Wall: 100778, 0.00931734/step, 1.14784 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49556500 1837.6485 10452.5382 6829.1689 85.6748 -81544.9485 766.3888 0.0000 0.0000 24471.0621 -37102.4671 310.9814 -61573.5291 -36930.9498 309.8030 -35.6045 -8.5016 351155.2244 8.3486 8.2657 PRESSURE: 49557000 -285.968 102.549 283.829 102.549 -355.267 312.962 283.829 312.962 -80.9454 GPRESSURE: 49557000 -163.445 107.368 142.36 52.7794 -377.539 199.594 337.742 185.345 -152.788 PRESSAVG: 49557000 41.5263 -20.1711 -35.7048 -20.1711 -8.43524 -53.7963 -35.7048 -53.7963 5.55866 GPRESSAVG: 49557000 40.6991 -19.2851 -36.3986 -20.851 -7.6208 -53.8443 -32.9785 -52.8373 6.45822 TIMING: 49557000 CPU: 100783, 0.00925551/step Wall: 100783, 0.00925551/step, 1.13894 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49557000 1886.1453 10387.1632 6860.4107 90.7084 -81172.1667 526.6378 0.0000 0.0000 24326.6458 -37094.4555 309.1462 -61421.1013 -36919.8881 309.6641 -240.7268 -231.2574 350391.3138 12.8833 13.1788 PRESSURE: 49557500 -177.771 161.268 -436.241 161.268 -373.293 -100.034 -436.241 -100.034 -710.227 GPRESSURE: 49557500 -171.883 145.09 -361.344 143.344 -312.847 -51.7454 -296.943 17.605 -733.653 PRESSAVG: 49557500 73.3582 27.2578 13.8492 27.2578 -56.135 -65.3367 13.8492 -65.3367 7.25381 GPRESSAVG: 49557500 74.8665 27.7759 15.2614 26.167 -57.8455 -64.2634 11.1103 -64.8342 5.79956 TIMING: 49557500 CPU: 100787, 0.00923373/step Wall: 100787, 0.00923373/step, 1.13498 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49557500 1903.8078 10476.6790 6887.4691 87.2322 -81323.2180 521.1539 0.0000 0.0000 24234.8858 -37211.9900 307.9801 -61446.8758 -37038.4002 308.8747 -420.4305 -406.1274 350072.6980 8.1590 7.6068 LDB: ============= START OF LOAD BALANCING ============== 100792 LDB: ============== END OF LOAD BALANCING =============== 100792 LDB: =============== DONE WITH MIGRATION ================ 100792 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100792 LDB: Largest compute 3084 load 0.045455 is 13.8% of average load 0.329793 LDB: Average compute 0.011260 is 3.4% of average load 0.329793 LDB: TIME 100792 LOAD: AVG 0.329793 MAX 0.359472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100792 LOAD: AVG 0.329793 MAX 0.359472 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100792 LOAD: AVG 0.329793 MAX 0.347708 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100792 LDB: =============== DONE WITH MIGRATION ================ 100792 Info: useSync: 1 useProxySync: 0 PRESSURE: 49558000 -1.73153 -91.5279 -110.194 -91.5279 363.865 161.809 -110.194 161.809 345.367 GPRESSURE: 49558000 19.6242 -130.861 -71.5693 -226.567 328.238 57.9768 -180.484 73.8679 405.254 PRESSAVG: 49558000 18.1013 45.6776 -21.7838 45.6776 -8.00268 -16.4736 -21.7838 -16.4736 24.7127 GPRESSAVG: 49558000 18.3974 47.7399 -21.535 44.2833 -7.7643 -16.5944 -22.2853 -16.7259 25.968 TIMING: 49558000 CPU: 100792, 0.00927645/step Wall: 100792, 0.00927645/step, 1.13894 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49558000 1888.0414 10562.1585 6918.1609 101.2524 -81354.9076 504.1417 0.0000 0.0000 24482.2734 -36898.8793 311.1239 -61381.1527 -36722.5201 310.0565 235.8335 251.0386 348870.5690 11.6038 12.2004 PRESSURE: 49558500 448.445 139.288 36.0948 139.288 -148.06 -165.805 36.0948 -165.805 -516.882 GPRESSURE: 49558500 461.95 53.9013 68.3976 -0.68478 -193.631 -253.452 -54.6064 -95.9955 -449.555 PRESSAVG: 49558500 12.9871 17.5369 -26.1167 17.5369 49.8541 14.4045 -26.1167 14.4045 -7.67935 GPRESSAVG: 49558500 13.4361 17.5125 -26.7194 17.0177 50.0043 13.914 -24.5173 14.2774 -7.13234 TIMING: 49558500 CPU: 100797, 0.00923534/step Wall: 100797, 0.00923534/step, 1.13261 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49558500 1912.6524 10396.6606 6862.9262 79.8001 -81228.6979 430.9117 0.0000 0.0000 24402.5652 -37143.1818 310.1110 -61545.7470 -36958.7784 310.5463 -72.1657 -60.4120 349787.4227 18.3873 18.7693 PRESSURE: 49559000 -254.135 40.1274 194.682 40.1274 -76.7944 192.754 194.682 192.754 15.311 GPRESSURE: 49559000 -223.945 1.50916 290.336 99.4757 -46.8229 154.311 55.3616 -34.8823 25.0555 PRESSAVG: 49559000 13.1815 -20.9116 48.626 -20.9116 -8.37306 -17.7091 48.626 -17.7091 21.298 GPRESSAVG: 49559000 13.3854 -21.0036 48.5988 -20.1168 -8.18504 -16.9132 48.8974 -16.7036 21.4211 TIMING: 49559000 CPU: 100801, 0.00925107/step Wall: 100801, 0.00925107/step, 1.13326 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49559000 1931.8438 10561.2640 6899.3549 99.1171 -81454.5125 484.3233 0.0000 0.0000 24485.2136 -36993.3960 311.1613 -61478.6095 -36821.3381 309.5040 -105.2060 -81.9043 349653.2484 8.7021 8.8738 LDB: ============= START OF LOAD BALANCING ============== 100807 LDB: ============== END OF LOAD BALANCING =============== 100807 LDB: =============== DONE WITH MIGRATION ================ 100807 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100807 LDB: Largest compute 454 load 0.045812 is 14.0% of average load 0.328014 LDB: Average compute 0.011227 is 3.4% of average load 0.328014 LDB: TIME 100807 LOAD: AVG 0.328014 MAX 0.351168 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100807 LOAD: AVG 0.328014 MAX 0.351168 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100807 LOAD: AVG 0.328014 MAX 0.344886 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100807 LDB: =============== DONE WITH MIGRATION ================ 100807 Info: useSync: 1 useProxySync: 0 PRESSURE: 49559500 -93.7408 245.302 35.8817 245.302 -46.7135 395.036 35.8817 395.036 -144.131 GPRESSURE: 49559500 -134.815 317.722 -58.8249 131.775 53.2966 318.133 -64.7149 246.968 -80.0994 PRESSAVG: 49559500 -11.4139 -31.2158 -17.3615 -31.2158 -5.24581 72.6493 -17.3615 72.6493 -6.60785 GPRESSAVG: 49559500 -11.3256 -32.7409 -15.0368 -30.7877 -5.22566 72.0862 -17.8228 73.3883 -7.01796 TIMING: 49559500 CPU: 100806, 0.0092895/step Wall: 100806, 0.0092895/step, 1.13667 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49559500 1851.7185 10341.9232 6873.1905 90.1613 -81226.3368 479.6433 0.0000 0.0000 24345.4496 -37244.2504 309.3851 -61589.7000 -37070.2803 309.9337 -94.8617 -53.8727 350450.2064 -7.7558 -7.8564 PRESSURE: 49560000 -223.781 219.651 103.505 219.651 -491.483 -354.828 103.505 -354.828 -413.744 GPRESSURE: 49560000 -193.809 190.967 142.906 201.887 -449.181 -391.711 123.736 -231.036 -435.741 PRESSAVG: 49560000 78.5934 -2.7071 -50.9683 -2.7071 -57.1735 -51.7493 -50.9683 -51.7493 8.51678 GPRESSAVG: 49560000 78.4853 -4.75018 -51.2029 -1.85984 -56.6526 -50.1886 -49.7405 -50.9855 9.82504 TIMING: 49560000 CPU: 100811, 0.00928247/step Wall: 100811, 0.00928247/step, 1.13452 hours remaining, 3951.109375 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: 49560000 1929.8716 10347.0532 6844.1592 92.2102 -81484.0352 592.7840 0.0000 0.0000 24405.6244 -37272.3327 310.1499 -61677.9571 -37098.9966 309.3192 -376.3358 -359.5771 350192.0126 9.9789 10.5526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49560000 WRITING COORDINATES TO DCD FILE AT STEP 49560000 WRITING COORDINATES TO RESTART FILE AT STEP 49560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49560500 31.8962 519.62 -175.554 519.62 175.008 252.75 -175.554 252.75 -249.379 GPRESSURE: 49560500 54.8174 471.544 -184.422 401.006 193.846 138.078 -157.67 382.905 -213.359 PRESSAVG: 49560500 -4.70323 67.1061 28.8604 67.1061 4.48936 -79.9263 28.8604 -79.9263 -7.76569 GPRESSAVG: 49560500 -2.93647 67.4916 28.2995 66.7334 3.95095 -78.8323 26.9954 -80.4521 -6.24567 TIMING: 49560500 CPU: 100815, 0.00925164/step Wall: 100815, 0.00925164/step, 1.12947 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49560500 1913.3217 10366.5623 6868.3398 95.2266 -81481.8684 764.0414 0.0000 0.0000 24266.9418 -37207.4347 308.3875 -61474.3764 -37028.1470 309.2654 -14.1582 11.7682 351368.2939 -2.6599 -1.7437 LDB: ============= START OF LOAD BALANCING ============== 100821 LDB: ============== END OF LOAD BALANCING =============== 100821 LDB: =============== DONE WITH MIGRATION ================ 100821 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100822 LDB: Largest compute 3084 load 0.046744 is 14.2% of average load 0.328497 LDB: Average compute 0.011261 is 3.4% of average load 0.328497 LDB: TIME 100822 LOAD: AVG 0.328497 MAX 0.356811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100822 LOAD: AVG 0.328497 MAX 0.356811 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100822 LOAD: AVG 0.328497 MAX 0.345924 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100822 LDB: =============== DONE WITH MIGRATION ================ 100822 Info: useSync: 1 useProxySync: 0 PRESSURE: 49561000 -278.482 -472.343 -358.933 -472.343 -842.755 236.603 -358.933 236.603 555.711 GPRESSURE: 49561000 -306.652 -402.126 -167.87 -186.398 -799.344 199.904 -475.702 332.117 607.542 PRESSAVG: 49561000 75.2183 -15.6189 25.3896 -15.6189 -67.5174 -16.7981 25.3896 -16.7981 9.28157 GPRESSAVG: 49561000 76.5697 -15.0458 25.7605 -15.426 -67.3254 -18.8522 23.6902 -16.121 9.192 TIMING: 49561000 CPU: 100820, 0.00933734/step Wall: 100820, 0.00933734/step, 1.13864 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49561000 1909.9211 10512.1136 6938.8872 90.5285 -81596.8661 625.5659 0.0000 0.0000 24401.0367 -37118.8132 310.0915 -61519.8498 -36943.1021 310.0964 -188.5086 -166.1510 349901.8281 5.6609 6.1454 PRESSURE: 49561500 -364.328 13.1291 -83.6758 13.1291 111.245 141.04 -83.6758 141.04 -97.1436 GPRESSURE: 49561500 -184.018 -24.1825 98.3195 124.169 140.455 25.9095 -286.615 0.729084 -161.924 PRESSAVG: 49561500 46.6462 -31.9066 -54.7715 -31.9066 -79.1428 2.05551 -54.7715 2.05551 -0.581399 GPRESSAVG: 49561500 46.9642 -33.1102 -55.8513 -31.8914 -79.6269 2.03537 -54.8717 1.79705 -0.754989 TIMING: 49561500 CPU: 100825, 0.00923258/step Wall: 100825, 0.00923258/step, 1.12458 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49561500 1913.2422 10569.7884 6885.2389 85.3306 -81207.7328 419.2899 0.0000 0.0000 24302.0047 -37032.8381 308.8330 -61334.8429 -36865.4162 310.3532 -116.7421 -68.4957 349774.8621 -11.0260 -11.1392 PRESSURE: 49562000 590.054 -145.469 138.073 -145.469 102.634 -60.2523 138.073 -60.2523 71.4249 GPRESSURE: 49562000 508.504 -64.1345 148.278 -78.0618 269.067 -49.3067 242.526 138.254 41.7446 PRESSAVG: 49562000 -43.5814 7.86457 5.20347 7.86457 16.3994 11.8838 5.20347 11.8838 3.09884 GPRESSAVG: 49562000 -42.9844 8.73632 4.81803 9.28985 16.5648 10.2836 7.74699 12.0716 3.22363 TIMING: 49562000 CPU: 100829, 0.00927663/step Wall: 100829, 0.00927663/step, 1.12866 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49562000 1876.7111 10394.9317 6909.5069 97.3468 -81450.0372 651.0282 0.0000 0.0000 24169.7162 -37350.7962 307.1519 -61520.5124 -37176.6559 310.1672 254.7043 273.1052 350832.6930 -8.0277 -7.7320 PRESSURE: 49562500 -26.0171 221.227 142.973 221.227 522.697 -38.3657 142.973 -38.3657 -208.917 GPRESSURE: 49562500 -79.7616 54.2635 94.1109 292.645 660.729 30.8012 135.319 -69.9318 -292.04 PRESSAVG: 49562500 5.06328 -27.9554 -21.4443 -27.9554 13.464 -21.8852 -21.4443 -21.8852 7.21016 GPRESSAVG: 49562500 3.63576 -27.3468 -20.2491 -25.4821 14.119 -20.452 -21.0481 -22.0145 7.05177 TIMING: 49562500 CPU: 100834, 0.00935745/step Wall: 100834, 0.00935745/step, 1.13719 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49562500 1914.4096 10502.3115 6890.6363 92.2948 -81649.5285 704.5198 0.0000 0.0000 24239.3928 -37305.9638 308.0374 -61545.3566 -37138.5562 309.1093 95.9208 96.3088 349528.8154 8.5792 8.2688 LDB: ============= START OF LOAD BALANCING ============== 100836 LDB: ============== END OF LOAD BALANCING =============== 100836 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100836 LDB: ============= START OF LOAD BALANCING ============== 100837 LDB: Largest compute 454 load 0.043807 is 13.3% of average load 0.328569 LDB: Average compute 0.011258 is 3.4% of average load 0.328569 LDB: TIME 100837 LOAD: AVG 0.328569 MAX 0.354022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100837 LOAD: AVG 0.328569 MAX 0.354022 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100837 LOAD: AVG 0.328569 MAX 0.345762 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100837 LDB: =============== DONE WITH MIGRATION ================ 100837 Info: useSync: 1 useProxySync: 0 PRESSURE: 49563000 146.51 -158.276 -99.9915 -158.276 134.007 -291.937 -99.9915 -291.937 235.56 GPRESSURE: 49563000 228.191 -142.643 -104.193 -80.5177 229.871 -244.838 -220.122 -112.265 105.635 PRESSAVG: 49563000 40.2152 -20.6293 -71.2495 -20.6293 -6.45799 -71.817 -71.2495 -71.817 1.24087 GPRESSAVG: 49563000 42.1936 -20.7833 -70.8646 -22.6744 -6.60902 -71.9214 -71.318 -71.5847 2.60859 TIMING: 49563000 CPU: 100839, 0.00931091/step Wall: 100839, 0.00931091/step, 1.13024 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49563000 1919.2907 10420.0626 6880.8946 74.9257 -81657.4088 779.8720 0.0000 0.0000 24259.5975 -37322.7656 308.2941 -61582.3631 -37150.7239 309.4235 172.0256 187.8990 349006.5517 11.6660 12.7310 PRESSURE: 49563500 -53.4173 65.9848 -46.4831 65.9848 -424.651 192.616 -46.4831 192.616 114.473 GPRESSURE: 49563500 -43.0114 -37.712 47.1608 234.983 -343.436 397.19 -238.055 -24.1744 61.0438 PRESSAVG: 49563500 88.5979 -55.493 -48.4856 -55.493 -59.2691 8.44851 -48.4856 8.44851 19.5751 GPRESSAVG: 49563500 88.1304 -53.5928 -49.2125 -55.6131 -58.9286 10.4468 -50.809 8.61897 19.8348 TIMING: 49563500 CPU: 100843, 0.00933187/step Wall: 100843, 0.00933187/step, 1.13149 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49563500 1853.5628 10377.2830 6839.4774 96.8140 -81305.7996 691.9241 0.0000 0.0000 24223.0128 -37223.7254 307.8292 -61446.7382 -37053.2944 309.0988 -121.1986 -108.4680 350252.9625 16.3013 16.3456 PRESSURE: 49564000 596.336 -259.416 -340.968 -259.416 -49.7188 -130.876 -340.968 -130.876 285.731 GPRESSURE: 49564000 523.495 -267.768 -298.704 -75.2601 158.114 130.127 -479.727 -148.965 199.59 PRESSAVG: 49564000 40.6052 4.21716 -16.196 4.21716 -40.9421 8.77293 -16.196 8.77293 37.4127 GPRESSAVG: 49564000 38.482 4.20856 -15.6256 5.14484 -39.5881 8.41571 -15.2595 9.02122 34.4144 TIMING: 49564000 CPU: 100848, 0.00923756/step Wall: 100848, 0.00923756/step, 1.11877 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49564000 1881.0963 10433.7660 6858.1711 88.8659 -81337.1286 528.5850 0.0000 0.0000 24668.2535 -36878.3909 313.4874 -61546.6443 -36689.1251 309.9478 277.4491 293.7330 348801.2570 12.3586 11.1028 LDB: ============= START OF LOAD BALANCING ============== 100851 LDB: ============== END OF LOAD BALANCING =============== 100851 LDB: =============== DONE WITH MIGRATION ================ 100851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100852 LDB: Largest compute 3083 load 0.042711 is 13.0% of average load 0.329626 LDB: Average compute 0.011260 is 3.4% of average load 0.329626 LDB: TIME 100852 LOAD: AVG 0.329626 MAX 0.359244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100852 LOAD: AVG 0.329626 MAX 0.359244 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100852 LOAD: AVG 0.329626 MAX 0.347466 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100852 LDB: =============== DONE WITH MIGRATION ================ 100852 Info: useSync: 1 useProxySync: 0 PRESSURE: 49564500 1101.42 -420.298 174.981 -420.298 927.284 326.221 174.981 326.221 680.679 GPRESSURE: 49564500 967.547 -517.486 53.6557 -453.501 949.982 478.555 100.722 386.668 776.885 PRESSAVG: 49564500 65.0979 -17.8869 -30.2866 -17.8869 -72.3537 14.7404 -30.2866 14.7404 -34.9371 GPRESSAVG: 49564500 65.0349 -18.1255 -30.7943 -18.5012 -74.0004 15.2712 -29.4664 15.393 -34.8897 TIMING: 49564500 CPU: 100852, 0.00923831/step Wall: 100852, 0.00923831/step, 1.11758 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49564500 1823.0465 10448.5413 6908.0883 90.6963 -81529.1017 780.7738 0.0000 0.0000 24720.9407 -36757.0147 314.1569 -61477.9554 -36575.6450 311.1683 903.1272 898.1380 348572.5245 -14.0643 -14.6184 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 154.429 194.308 -383.846 194.308 382.499 338.302 -383.846 338.302 -88.0412 GPRESSURE: 49565000 167.246 184.906 -239.688 198.681 345.079 448.528 -308.054 310.907 12.1876 PRESSAVG: 49565000 -16.2986 -28.5752 1.63267 -28.5752 -56.4278 113.313 1.63267 113.313 9.9472 GPRESSAVG: 49565000 -15.8841 -27.2906 1.57333 -29.0497 -58.1599 112.009 0.915728 112.808 10.9799 TIMING: 49565000 CPU: 100857, 0.00923487/step Wall: 100857, 0.00923487/step, 1.11588 hours remaining, 3951.109375 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: 49565000 1895.8846 10481.6197 6862.8626 90.4956 -81127.7641 357.9618 0.0000 0.0000 24640.6440 -36798.2959 313.1365 -61438.9399 -36620.9125 311.6725 149.6291 174.8373 349890.5833 -20.9264 -21.0214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49565000 PRESSURE: 49565500 -238.247 182.812 -163.2 182.812 -352.596 107.502 -163.2 107.502 -501.74 GPRESSURE: 49565500 -177.721 156.519 -165.047 196.448 -433.066 100.966 -179.995 1.36188 -385.953 PRESSAVG: 49565500 -40.1312 41.1188 22.5751 41.1188 53.8974 75.2492 22.5751 75.2492 0.993637 GPRESSAVG: 49565500 -40.1633 39.4468 21.7935 42.0056 53.0741 74.7499 23.1983 76.6395 1.25002 TIMING: 49565500 CPU: 100862, 0.00926769/step Wall: 100862, 0.00926769/step, 1.11856 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49565500 1910.2415 10330.7475 6902.2336 92.6951 -81372.2148 629.4209 0.0000 0.0000 24596.0488 -36910.8273 312.5698 -61506.8761 -36738.6776 311.4174 -364.1944 -332.2469 349879.3523 4.9199 4.7203 LDB: ============= START OF LOAD BALANCING ============== 100866 LDB: ============== END OF LOAD BALANCING =============== 100866 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100866 LDB: ============= START OF LOAD BALANCING ============== 100866 LDB: Largest compute 3084 load 0.045995 is 14.0% of average load 0.329422 LDB: Average compute 0.011241 is 3.4% of average load 0.329422 LDB: TIME 100866 LOAD: AVG 0.329422 MAX 0.357524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100866 LOAD: AVG 0.329422 MAX 0.357524 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100866 LOAD: AVG 0.329422 MAX 0.3473 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100866 LDB: =============== DONE WITH MIGRATION ================ 100866 Info: useSync: 1 useProxySync: 0 PRESSURE: 49566000 -150.174 225.658 5.39229 225.658 -160.704 -13.6707 5.39229 -13.6707 -241.209 GPRESSURE: 49566000 -173.839 169.008 127.34 100.164 -141.533 -70.7507 114.902 -194.757 -108.779 PRESSAVG: 49566000 -47.596 30.0516 -25.195 30.0516 34.3894 14.36 -25.195 14.36 -22.7696 GPRESSAVG: 49566000 -47.7999 29.146 -25.9174 29.7265 35.1352 13.9853 -24.2617 12.6494 -22.7218 TIMING: 49566000 CPU: 100866, 0.00931893/step Wall: 100866, 0.00931893/step, 1.12345 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49566000 1869.7403 10426.5837 6845.0370 83.5422 -81481.8648 617.0905 0.0000 0.0000 24605.5865 -37034.2847 312.6910 -61639.8712 -36858.2547 310.2457 -184.0290 -141.3838 348891.6687 -11.9921 -11.7955 PRESSURE: 49566500 367.736 -264.596 -263.347 -264.596 -768.839 201.671 -263.347 201.671 -34.1897 GPRESSURE: 49566500 375.487 -357.035 -231.108 -364.011 -731.87 198.172 -300.429 313.739 -12.8726 PRESSAVG: 49566500 -16.2923 33.499 22.966 33.499 10.6308 52.0722 22.966 52.0722 8.2704 GPRESSAVG: 49566500 -15.1138 33.6136 21.9578 35.7311 11.3117 53.0404 21.9572 52.9121 7.68311 TIMING: 49566500 CPU: 100871, 0.00928512/step Wall: 100871, 0.00928512/step, 1.11808 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49566500 1973.2814 10515.8179 6898.5264 90.2632 -81456.9501 471.7675 0.0000 0.0000 24229.6164 -37277.6774 307.9131 -61507.2937 -37106.1222 309.8048 -145.0977 -123.0854 347866.7580 0.8696 1.2937 PRESSURE: 49567000 82.7913 38.3783 -4.93431 38.3783 -559.651 -28.5991 -4.93431 -28.5991 -365.148 GPRESSURE: 49567000 129.795 56.1023 -32.3819 155.799 -511.244 -38.3135 78.8869 -6.28866 -380.989 PRESSAVG: 49567000 26.6203 -22.3437 -7.86894 -22.3437 9.9601 22.4089 -7.86894 22.4089 -10.8536 GPRESSAVG: 49567000 25.5854 -23.5186 -8.62887 -21.529 10.1343 22.5405 -6.55302 22.396 -10.0051 TIMING: 49567000 CPU: 100876, 0.00934124/step Wall: 100876, 0.00934124/step, 1.12354 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49567000 1881.2018 10472.9298 6865.9662 86.7039 -81516.9500 367.3110 0.0000 0.0000 24309.7686 -37533.0687 308.9317 -61842.8373 -37351.9614 309.9541 -280.6694 -254.1461 349004.9013 8.5756 8.5715 LDB: ============= START OF LOAD BALANCING ============== 100881 LDB: ============== END OF LOAD BALANCING =============== 100881 LDB: =============== DONE WITH MIGRATION ================ 100881 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100881 LDB: Largest compute 454 load 0.046426 is 14.1% of average load 0.329367 LDB: Average compute 0.011281 is 3.4% of average load 0.329367 LDB: TIME 100881 LOAD: AVG 0.329367 MAX 0.372929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100881 LOAD: AVG 0.329367 MAX 0.372929 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100881 LOAD: AVG 0.329367 MAX 0.347145 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100881 LDB: =============== DONE WITH MIGRATION ================ 100881 Info: useSync: 1 useProxySync: 0 PRESSURE: 49567500 -332.187 -57.0342 -142.464 -57.0342 -551.115 -46.9107 -142.464 -46.9107 -171.077 GPRESSURE: 49567500 -248.38 -172.959 -67.3519 31.5443 -477.348 -37.5577 -263.796 -102.196 -235.757 PRESSAVG: 49567500 39.1341 -27.2418 -6.27623 -27.2418 -70.7833 9.66511 -6.27623 9.66511 -2.84752 GPRESSAVG: 49567500 38.114 -29.1034 -7.12442 -25.4167 -69.9658 11.4902 -5.24486 10.8956 -4.32661 TIMING: 49567500 CPU: 100880, 0.00931954/step Wall: 100880, 0.00931954/step, 1.11964 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49567500 1907.3783 10364.8874 6879.0487 97.7379 -81502.3567 486.4389 0.0000 0.0000 24386.4183 -37380.4471 309.9058 -61766.8655 -37196.5743 308.5118 -351.4595 -320.4949 348104.4876 -11.4989 -12.0595 PRESSURE: 49568000 -53.2238 -85.4382 128.025 -85.4382 -35.8707 -262.894 128.025 -262.894 -78.6248 GPRESSURE: 49568000 58.862 -1.00385 136.004 -148.069 -120.634 -117.934 224.56 -374.625 -29.9317 PRESSAVG: 49568000 -16.2042 24.2036 8.89105 24.2036 5.96208 19.2053 8.89105 19.2053 -2.90591 GPRESSAVG: 49568000 -17.5791 23.5468 8.87477 25.6068 4.07329 18.9802 7.85709 16.5039 -0.698607 TIMING: 49568000 CPU: 100885, 0.00921949/step Wall: 100885, 0.00921949/step, 1.10634 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49568000 1934.0177 10451.5756 6886.8052 98.2323 -81623.7372 688.0826 0.0000 0.0000 24360.3500 -37204.6736 309.5745 -61565.0236 -37034.9238 309.6791 -55.9064 -30.5679 349886.5045 -4.3827 -4.7348 PRESSURE: 49568500 552.642 -115.979 -111.106 -115.979 429.193 157.485 -111.106 157.485 870.199 GPRESSURE: 49568500 732.63 127.456 -71.5953 -96.6877 433.575 81.9059 81.063 -14.49 690.411 PRESSAVG: 49568500 57.3097 -11.7749 6.13991 -11.7749 -8.10328 12.9891 6.13991 12.9891 -18.3331 GPRESSAVG: 49568500 57.3959 -10.887 6.54681 -14.5704 -5.71613 11.4348 2.89307 12.9391 -18.7885 TIMING: 49568500 CPU: 100890, 0.00926365/step Wall: 100890, 0.00926365/step, 1.11035 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49568500 1849.3685 10449.7459 6914.3955 91.2379 -81665.4515 701.0487 0.0000 0.0000 24362.7064 -37296.9486 309.6044 -61659.6550 -37121.7873 309.8189 617.3448 618.8722 346964.5026 10.2911 10.9638 LDB: ============= START OF LOAD BALANCING ============== 100896 LDB: ============== END OF LOAD BALANCING =============== 100896 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100896 LDB: ============= START OF LOAD BALANCING ============== 100896 LDB: Largest compute 454 load 0.046252 is 14.1% of average load 0.328285 LDB: Average compute 0.011226 is 3.4% of average load 0.328285 LDB: TIME 100896 LOAD: AVG 0.328285 MAX 0.348033 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100896 LOAD: AVG 0.328285 MAX 0.348033 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100896 LOAD: AVG 0.328285 MAX 0.345606 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100896 LDB: =============== DONE WITH MIGRATION ================ 100896 Info: useSync: 1 useProxySync: 0 PRESSURE: 49569000 -106.429 253.458 155.753 253.458 441.153 -131.23 155.753 -131.23 -48.4939 GPRESSURE: 49569000 40.3821 300.395 272.737 90.1987 339.481 12.1459 335.137 -264.733 -12.9657 PRESSAVG: 49569000 -17.0266 41.3512 25.8726 41.3512 6.62462 59.8657 25.8726 59.8657 -21.1113 GPRESSAVG: 49569000 -17.0617 40.0425 25.6265 41.8807 6.96071 61.5782 27.612 60.4295 -21.1393 TIMING: 49569000 CPU: 100894, 0.00922871/step Wall: 100894, 0.00922871/step, 1.10488 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49569000 1875.8737 10356.4793 6896.6075 102.2334 -81290.4546 511.7273 0.0000 0.0000 24561.4704 -36986.0629 312.1304 -61547.5333 -36803.4159 309.6746 95.4097 122.2991 349419.4071 -10.5044 -10.4134 PRESSURE: 49569500 -122.235 -132.259 20.3967 -132.259 706.716 -167.339 20.3967 -167.339 169.728 GPRESSURE: 49569500 -103.954 -251.648 6.29385 121.453 763.171 -241.087 22.9051 -196.778 198.332 PRESSAVG: 49569500 -21.6268 3.26993 -13.8265 3.26993 62.5971 -6.17098 -13.8265 -6.17098 6.65704 GPRESSAVG: 49569500 -20.8908 3.20276 -14.7752 3.15095 63.3224 -6.43114 -15.5284 -7.44338 7.51935 TIMING: 49569500 CPU: 100899, 0.00922216/step Wall: 100899, 0.00922216/step, 1.10282 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49569500 1935.2800 10536.2601 6888.7025 90.8283 -81473.5127 560.6121 0.0000 0.0000 24399.9736 -37061.8560 310.0780 -61461.8297 -36892.0314 310.1727 251.4032 285.8497 348603.7394 15.8758 16.6503 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 371.481 -307.538 49.4539 -307.538 184.107 -537.121 49.4539 -537.121 -283.846 GPRESSURE: 49570000 209.91 -254.307 -5.73346 -254.449 238.958 -334.618 69.7466 -355.238 -165.377 PRESSAVG: 49570000 0.669549 18.2711 -8.07818 18.2711 -19.1562 -1.13017 -8.07818 -1.13017 -0.0291863 GPRESSAVG: 49570000 1.56943 20.103 -8.44736 19.2436 -19.1127 -1.30045 -8.06396 -0.833504 1.53534 TIMING: 49570000 CPU: 100903, 0.00929255/step Wall: 100903, 0.00929255/step, 1.10994 hours remaining, 3951.109375 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: 49570000 1916.0201 10318.0877 6824.2787 85.4490 -81055.7376 431.2638 0.0000 0.0000 24537.6779 -36942.9604 311.8280 -61480.6383 -36765.1157 310.8161 90.5804 94.4972 349441.9933 -6.1719 -5.3360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49570000 PRESSURE: 49570500 284.485 -253.208 -330.28 -253.208 -118.991 -234.558 -330.28 -234.558 -352.766 GPRESSURE: 49570500 311.564 -278.849 -316.19 -240.042 -181.622 -218.874 -117.623 10.7363 -307.186 PRESSAVG: 49570500 43.1922 16.2416 17.1805 16.2416 41.0606 52.4314 17.1805 52.4314 9.03177 GPRESSAVG: 49570500 43.1534 13.6202 17.4275 15.2868 40.5385 51.1988 17.0992 54.2873 9.2627 TIMING: 49570500 CPU: 100908, 0.00924765/step Wall: 100908, 0.00924765/step, 1.1033 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49570500 1914.8924 10563.9002 6855.5528 90.6889 -81372.3427 598.9663 0.0000 0.0000 24334.5826 -37013.7595 309.2470 -61348.3421 -36842.5032 310.5280 -62.4241 -59.0816 349808.4795 31.0949 30.9849 LDB: ============= START OF LOAD BALANCING ============== 100911 LDB: ============== END OF LOAD BALANCING =============== 100911 LDB: =============== DONE WITH MIGRATION ================ 100911 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100911 LDB: Largest compute 3083 load 0.045541 is 13.9% of average load 0.327490 LDB: Average compute 0.011229 is 3.4% of average load 0.327490 LDB: TIME 100911 LOAD: AVG 0.32749 MAX 0.350963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100911 LOAD: AVG 0.32749 MAX 0.350963 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100911 LOAD: AVG 0.32749 MAX 0.344415 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100911 LDB: =============== DONE WITH MIGRATION ================ 100911 Info: useSync: 1 useProxySync: 0 PRESSURE: 49571000 8.92035 -464.117 -37.6614 -464.117 -348.374 87.8486 -37.6614 87.8486 -193.652 GPRESSURE: 49571000 -58.3175 -421.006 -104.192 -133.514 -251.958 -14.3853 35.2341 378.74 -191.601 PRESSAVG: 49571000 33.2113 -39.5733 22.5337 -39.5733 -14.3589 -8.65204 22.5337 -8.65204 -22.2826 GPRESSAVG: 49571000 32.8053 -42.168 25.4928 -39.5605 -12.1221 -6.54274 20.363 -9.33526 -22.4928 TIMING: 49571000 CPU: 100913, 0.00921258/step Wall: 100913, 0.00921258/step, 1.09783 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49571000 1897.6455 10443.4605 6871.9177 95.6993 -80968.2524 504.4813 0.0000 0.0000 24514.2080 -36640.8401 311.5297 -61155.0482 -36462.7314 311.0180 -177.7019 -167.2921 351472.7189 -1.1434 -0.6032 PRESSURE: 49571500 -217.766 -104.943 169.391 -104.943 90.8121 -125.639 169.391 -125.639 122.433 GPRESSURE: 49571500 -221.316 -60.4133 48.6523 -3.93421 100.75 -260.185 242.6 -118.887 202.549 PRESSAVG: 49571500 24.4048 -57.7581 -50.4597 -57.7581 20.9135 16.365 -50.4597 16.365 12.5932 GPRESSAVG: 49571500 24.4503 -58.1755 -50.7905 -58.8238 20.713 17.5853 -50.9322 15.9449 12.4715 TIMING: 49571500 CPU: 100917, 0.00918092/step Wall: 100917, 0.00918092/step, 1.09278 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49571500 1911.2668 10466.6897 6871.3276 95.3532 -81083.7617 498.6836 0.0000 0.0000 24502.0953 -36738.3455 311.3758 -61240.4408 -36563.4969 312.5384 -1.5070 27.3276 351014.6175 19.3038 19.2116 PRESSURE: 49572000 281.032 -210.068 -191.6 -210.068 137.751 221.895 -191.6 221.895 -78.7984 GPRESSURE: 49572000 315.319 -301.306 -66.5109 -91.1346 265.8 222.89 -238.567 147.892 -146.215 PRESSAVG: 49572000 36.5306 -53.7983 1.11209 -53.7983 -64.4322 -5.78445 1.11209 -5.78445 3.70701 GPRESSAVG: 49572000 35.2197 -53.6647 1.05684 -54.5183 -65.7603 -7.55227 0.95121 -5.71426 4.45254 TIMING: 49572000 CPU: 100922, 0.00926187/step Wall: 100922, 0.00926187/step, 1.10113 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49572000 1886.6904 10394.7781 6907.3650 90.6441 -81392.4601 626.4697 0.0000 0.0000 24475.7229 -37010.7899 311.0407 -61486.5128 -36828.6734 311.1389 113.3282 144.9680 348722.9119 -8.0649 -8.6960 LDB: ============= START OF LOAD BALANCING ============== 100925 LDB: ============== END OF LOAD BALANCING =============== 100925 LDB: =============== DONE WITH MIGRATION ================ 100925 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100926 LDB: Largest compute 3083 load 0.048676 is 14.8% of average load 0.328315 LDB: Average compute 0.011221 is 3.4% of average load 0.328315 LDB: TIME 100926 LOAD: AVG 0.328315 MAX 0.355522 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100926 LOAD: AVG 0.328315 MAX 0.355522 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100926 LOAD: AVG 0.328315 MAX 0.345907 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100926 LDB: =============== DONE WITH MIGRATION ================ 100926 Info: useSync: 1 useProxySync: 0 PRESSURE: 49572500 -247.717 -263.784 -230.648 -263.784 -417.885 156.054 -230.648 156.054 -31.1489 GPRESSURE: 49572500 -298.374 -221.664 -128.201 -187.734 -251.722 246.46 -170.029 283.801 -115.333 PRESSAVG: 49572500 68.6359 -13.6026 -23.3203 -13.6026 -23.9704 22.5916 -23.3203 22.5916 -25.0093 GPRESSAVG: 49572500 69.9654 -11.965 -24.9552 -14.8645 -23.5562 22.6486 -22.8643 24.9212 -24.9318 TIMING: 49572500 CPU: 100927, 0.00928492/step Wall: 100927, 0.00928492/step, 1.10258 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49572500 1914.3335 10477.8122 6873.3719 84.2436 -81253.7335 575.7266 0.0000 0.0000 24160.2060 -37168.0397 307.0310 -61328.2457 -36997.4077 310.0097 -232.2501 -221.8097 349780.5184 6.5521 7.1591 PRESSURE: 49573000 -334.532 -281.564 20.3541 -281.564 -39.2966 17.8216 20.3541 17.8216 -179.821 GPRESSURE: 49573000 -218.413 -191.04 7.85051 -190.957 7.97546 11.007 -15.3638 -20.1209 -282.096 PRESSAVG: 49573000 21.5313 23.7536 35.7387 23.7536 -45.7375 14.7725 35.7387 14.7725 -22.1553 GPRESSAVG: 49573000 23.6951 22.4448 35.8685 22.0409 -45.2744 12.6344 34.3149 13.185 -21.3288 TIMING: 49573000 CPU: 100931, 0.0093336/step Wall: 100931, 0.0093336/step, 1.10707 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49573000 1909.1052 10451.0881 6881.0890 94.2658 -81519.4842 583.3956 0.0000 0.0000 24515.2849 -37085.2557 311.5434 -61600.5406 -36902.5173 310.6660 -184.5496 -164.1779 349421.7504 -15.4538 -14.3027 PRESSURE: 49573500 219.025 284.66 -8.79856 284.66 340.054 -202.561 -8.79856 -202.561 576.151 GPRESSURE: 49573500 211.156 93.9657 -154.27 250.096 318.982 -199.226 -10.5185 -100.052 554.969 PRESSAVG: 49573500 -29.2327 -19.8639 -2.02864 -19.8639 45.7763 69.7009 -2.02864 69.7009 9.50185 GPRESSAVG: 49573500 -29.02 -18.0433 -4.80358 -19.7275 44.5912 69.9537 -0.748908 72.0171 9.70903 TIMING: 49573500 CPU: 100936, 0.00930491/step Wall: 100936, 0.00930491/step, 1.10237 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49573500 1864.2055 10473.8393 6793.7846 88.0046 -81599.0466 720.1851 0.0000 0.0000 24425.4216 -37233.6060 310.4014 -61659.0275 -37054.5487 310.0817 378.4100 361.7025 350173.3844 8.6818 8.4267 LDB: ============= START OF LOAD BALANCING ============== 100940 LDB: ============== END OF LOAD BALANCING =============== 100940 LDB: =============== DONE WITH MIGRATION ================ 100940 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100941 LDB: Largest compute 454 load 0.047360 is 14.4% of average load 0.329334 LDB: Average compute 0.011227 is 3.4% of average load 0.329334 LDB: TIME 100941 LOAD: AVG 0.329334 MAX 0.355547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100941 LOAD: AVG 0.329334 MAX 0.355547 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100941 LOAD: AVG 0.329334 MAX 0.347094 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100941 LDB: =============== DONE WITH MIGRATION ================ 100941 Info: useSync: 1 useProxySync: 0 PRESSURE: 49574000 468.138 44.0872 -114.722 44.0872 34.0734 186.039 -114.722 186.039 1057.69 GPRESSURE: 49574000 566.824 185.036 -144.98 63.5401 -64.5777 173.428 -92.4489 287.029 1110.07 PRESSAVG: 49574000 39.4631 7.17697 -11.4244 7.17697 3.42859 60.442 -11.4244 60.442 18.3525 GPRESSAVG: 49574000 37.7416 6.72303 -10.7032 7.95147 5.23289 59.1999 -11.7539 61.3405 17.643 TIMING: 49574000 CPU: 100940, 0.00930803/step Wall: 100940, 0.00930802/step, 1.10145 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49574000 1825.4590 10459.1276 6860.6828 87.6925 -81679.8356 782.1381 0.0000 0.0000 24530.3351 -37134.4005 311.7347 -61664.7356 -36947.9124 310.2554 519.9660 537.4387 349290.0392 20.4148 20.2058 PRESSURE: 49574500 -3.91977 -19.2632 -5.19577 -19.2632 33.9172 -179.972 -5.19577 -179.972 -304.693 GPRESSURE: 49574500 47.2985 -49.4039 69.0474 -4.9365 72.6756 -53.321 -5.60738 -43.1757 -271.486 PRESSAVG: 49574500 64.3504 -8.34987 27.5504 -8.34987 -21.9988 8.0994 27.5504 8.0994 22.0737 GPRESSAVG: 49574500 64.9122 -7.64121 28.2422 -7.04498 -22.8628 9.09773 27.1815 8.27933 21.727 TIMING: 49574500 CPU: 100945, 0.00931993/step Wall: 100945, 0.00931993/step, 1.10156 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49574500 1930.4458 10452.3945 6887.7333 80.5576 -81783.5480 570.8030 0.0000 0.0000 24360.1510 -37501.4628 309.5720 -61861.6138 -37313.9886 309.2356 -91.5652 -50.5039 347827.4528 21.4751 21.2588 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 -127.487 -4.39721 162.463 -4.39721 -938.175 347.587 162.463 347.587 -723.948 GPRESSURE: 49575000 -293.324 103.929 170.105 -4.99639 -750.506 297.362 180.93 211.768 -671.42 PRESSAVG: 49575000 69.3349 19.7128 -58.9466 19.7128 -51.6834 42.0595 -58.9466 42.0595 -20.111 GPRESSAVG: 49575000 68.4297 17.8588 -59.0077 18.2601 -52.0684 43.3668 -59.5056 40.3104 -19.5078 TIMING: 49575000 CPU: 100950, 0.0095323/step Wall: 100950, 0.0095323/step, 1.12534 hours remaining, 3951.109375 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: 49575000 1931.6262 10334.5857 6843.2829 85.4191 -81398.9113 526.3073 0.0000 0.0000 24501.2458 -37176.4444 311.3650 -61677.6902 -37006.3480 309.7224 -596.5365 -571.7498 349431.9292 -0.8198 -1.0488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49575000 LDB: ============= START OF LOAD BALANCING ============== 100955 LDB: ============== END OF LOAD BALANCING =============== 100955 LDB: =============== DONE WITH MIGRATION ================ 100955 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100956 LDB: Largest compute 732 load 0.043608 is 13.3% of average load 0.328144 LDB: Average compute 0.011209 is 3.4% of average load 0.328144 LDB: TIME 100956 LOAD: AVG 0.328144 MAX 0.354022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100956 LOAD: AVG 0.328144 MAX 0.354022 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100956 LOAD: AVG 0.328144 MAX 0.345917 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100956 LDB: =============== DONE WITH MIGRATION ================ 100956 Info: useSync: 1 useProxySync: 0 PRESSURE: 49575500 -23.6417 -74.4186 -250.084 -74.4186 201.63 -451.071 -250.084 -451.071 163.414 GPRESSURE: 49575500 -75.8371 -40.8601 -218.399 -20.0085 270.593 -467.785 -117.656 -296.973 198.821 PRESSAVG: 49575500 10.3218 41.493 34.9178 41.493 -10.2563 71.5659 34.9178 71.5659 21.5072 GPRESSAVG: 49575500 9.93282 41.2178 35.1912 41.1867 -10.192 70.2891 34.8612 71.7652 22.9854 TIMING: 49575500 CPU: 100955, 0.0093022/step Wall: 100955, 0.0093022/step, 1.09688 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49575500 1884.6700 10584.4300 6857.2222 89.1227 -81866.0759 895.1064 0.0000 0.0000 24474.2073 -37081.3175 311.0214 -61555.5247 -36902.5644 310.2274 113.8008 131.1923 350143.8816 7.1909 7.5754 PRESSURE: 49576000 -592.187 -169.852 161.12 -169.852 -316.969 -31.5989 161.12 -31.5989 -164.886 GPRESSURE: 49576000 -483.222 -105.736 135.866 -75.6894 -272.199 -66.4959 119.453 -23.7388 -204.655 PRESSAVG: 49576000 -29.6635 45.9869 46.3195 45.9869 34.9117 33.3711 46.3195 33.3711 -14.8464 GPRESSAVG: 49576000 -30.4259 45 46.1089 46.0229 35.2855 32.6256 47.0482 35.938 -13.9697 TIMING: 49576000 CPU: 100959, 0.00922372/step Wall: 100959, 0.00922372/step, 1.08635 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49576000 1978.7314 10419.1362 6861.0792 98.2625 -81437.2674 538.6584 0.0000 0.0000 24196.5241 -37344.8756 307.4926 -61541.3997 -37169.0538 309.9824 -358.0141 -320.0255 350433.3935 -3.1994 -3.0367 PRESSURE: 49576500 -61.972 90.4796 -71.9383 90.4796 133.541 -166.868 -71.9383 -166.868 -198.62 GPRESSURE: 49576500 27.5478 10.7295 0.222701 55.3435 216.798 -54.406 -29.6951 -115.797 -310.644 PRESSAVG: 49576500 20.5526 -1.04768 42.7369 -1.04768 3.6263 -16.9479 42.7369 -16.9479 20.5316 GPRESSAVG: 49576500 19.7022 -0.606027 42.5988 0.838033 5.4973 -16.3233 42.3052 -17.1765 19.9495 TIMING: 49576500 CPU: 100964, 0.00926296/step Wall: 100964, 0.00926296/step, 1.08968 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49576500 1898.3382 10524.8318 6897.5743 71.9802 -81429.2710 546.0594 0.0000 0.0000 24315.3908 -37175.0965 309.0032 -61490.4872 -37002.0786 310.3008 -42.3502 -22.0994 349376.8548 14.9035 15.0497 LDB: ============= START OF LOAD BALANCING ============== 100970 LDB: ============== END OF LOAD BALANCING =============== 100970 LDB: =============== DONE WITH MIGRATION ================ 100970 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100970 LDB: Largest compute 1040 load 0.042763 is 13.0% of average load 0.329759 LDB: Average compute 0.011255 is 3.4% of average load 0.329759 LDB: TIME 100970 LOAD: AVG 0.329759 MAX 0.361856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100970 LOAD: AVG 0.329759 MAX 0.361856 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100970 LOAD: AVG 0.329759 MAX 0.347671 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100970 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100970 PRESSURE: 49577000 166.168 -10.2578 -43.3311 -10.2578 72.9775 -60.4119 -43.3311 -60.4119 474.15 GPRESSURE: 49577000 325.05 -130.015 52.7302 -33.4451 44.025 -62.493 -43.9938 -41.1648 334.813 PRESSAVG: 49577000 19.1486 30.2617 74.1583 30.2617 -8.38317 -29.4552 74.1583 -29.4552 -21.6666 GPRESSAVG: 49577000 19.018 30.8118 73.5733 31.5534 -8.11739 -29.2842 74.668 -28.7831 -21.1421 TIMING: 49577000 CPU: 100968, 0.00932953/step Wall: 100968, 0.00932953/step, 1.09622 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49577000 1879.7836 10437.3983 6885.6409 80.5576 -81465.5665 592.0041 0.0000 0.0000 24231.6515 -37358.5307 307.9390 -61590.1822 -37173.8904 309.1202 237.7651 234.6292 349385.8714 -3.6337 -3.4138 PRESSURE: 49577500 -245.105 -235.365 -20.4101 -235.365 -481.768 355.254 -20.4101 355.254 -294.734 GPRESSURE: 49577500 -194.782 -165.961 52.2636 -226.573 -489.125 347.294 -43.8857 346.879 -256.04 PRESSAVG: 49577500 9.46698 12.9864 62.329 12.9864 30.3106 1.56621 62.329 1.56621 -27.6803 GPRESSAVG: 49577500 8.75371 12.7846 62.557 13.8446 33.1228 3.0053 61.7257 3.47987 -29.3894 TIMING: 49577500 CPU: 100973, 0.00922966/step Wall: 100973, 0.00922966/step, 1.0832 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49577500 1956.0477 10391.1953 6839.9742 94.3608 -81661.6283 472.3140 0.0000 0.0000 24203.6036 -37704.1326 307.5825 -61907.7362 -37537.8886 308.9407 -340.5356 -313.3156 348238.6871 4.0324 4.1624 PRESSURE: 49578000 -426.89 228.06 -109.918 228.06 -46.403 24.1941 -109.918 24.1941 -403.145 GPRESSURE: 49578000 -262.36 342.527 -227.597 387.18 -40.3114 84.607 -186.791 -38.8035 -530.726 PRESSAVG: 49578000 27.8832 21.6898 -23.6895 21.6898 -13.2691 5.59834 -23.6895 5.59834 -29.3354 GPRESSAVG: 49578000 28.8401 21.5847 -25.2607 23.0473 -13.1759 7.93681 -22.8158 4.89093 -29.5623 TIMING: 49578000 CPU: 100978, 0.00929639/step Wall: 100978, 0.00929639/step, 1.08974 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49578000 1961.6865 10296.6794 6885.3044 86.5206 -81540.6541 588.4658 0.0000 0.0000 24188.5900 -37533.4072 307.3917 -61721.9972 -37352.5359 308.2838 -292.1460 -277.7991 350883.2972 -4.9071 -4.6327 PRESSURE: 49578500 -160.625 -186.179 239.245 -186.179 -174.609 17.1694 239.245 17.1694 -301.348 GPRESSURE: 49578500 -131.563 -150.439 91.6607 -112.89 -254.896 -50.1734 79.9414 -47.0395 -220.23 PRESSAVG: 49578500 32.3736 43.143 -9.53702 43.143 2.75887 3.94698 -9.53702 3.94698 2.40806 GPRESSAVG: 49578500 31.3405 44.0681 -9.75498 43.1681 2.78788 2.17022 -8.26946 3.83602 3.51288 TIMING: 49578500 CPU: 100982, 0.00921559/step Wall: 100982, 0.00921559/step, 1.07899 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49578500 1937.7601 10462.5575 6892.9587 78.0975 -81848.0015 811.1885 0.0000 0.0000 24351.1538 -37314.2853 309.4576 -61665.4391 -37135.7684 308.8386 -212.1941 -202.2299 350405.5682 12.5135 12.5471 LDB: ============= START OF LOAD BALANCING ============== 100985 LDB: ============== END OF LOAD BALANCING =============== 100985 LDB: =============== DONE WITH MIGRATION ================ 100985 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100985 LDB: Largest compute 3083 load 0.048518 is 14.8% of average load 0.328893 LDB: Average compute 0.011249 is 3.4% of average load 0.328893 LDB: TIME 100985 LOAD: AVG 0.328893 MAX 0.352459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 100985 LOAD: AVG 0.328893 MAX 0.352459 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 100985 LOAD: AVG 0.328893 MAX 0.346164 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 100985 LDB: =============== DONE WITH MIGRATION ================ 100985 Info: useSync: 1 useProxySync: 0 PRESSURE: 49579000 191.959 -144.387 -256.906 -144.387 -1.80215 -240.999 -256.906 -240.999 271.479 GPRESSURE: 49579000 238.272 -120.022 -40.358 -224.252 86.4647 -128.688 -144.462 -125.216 241.07 PRESSAVG: 49579000 -7.60135 -34.127 1.18734 -34.127 -9.78863 49.5787 1.18734 49.5787 -14.8392 GPRESSAVG: 49579000 -7.12399 -31.8801 0.536695 -37.0143 -8.65235 48.2266 -1.86292 51.701 -13.9277 TIMING: 49579000 CPU: 100987, 0.00927405/step Wall: 100987, 0.00927405/step, 1.08455 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49579000 1917.2372 10424.0891 6875.5441 79.4864 -81723.2949 738.7130 0.0000 0.0000 24506.2624 -37181.9626 311.4288 -61688.2250 -37010.8527 309.1277 153.8787 188.6024 349093.1859 -10.7431 -9.9014 PRESSURE: 49579500 -1.67886 76.3032 173.955 76.3032 183.064 -79.6004 173.955 -79.6004 337.005 GPRESSURE: 49579500 120.659 -110.046 177.867 288.258 75.4142 34.7628 -86.2056 -113.668 394.673 PRESSAVG: 49579500 7.87415 -38.8936 -42.15 -38.8936 -9.10319 14.7844 -42.15 14.7844 11.7127 GPRESSAVG: 49579500 9.07869 -40.8056 -41.6099 -38.124 -8.45299 16.265 -41.8766 12.6986 10.308 TIMING: 49579500 CPU: 100992, 0.00920901/step Wall: 100992, 0.00920901/step, 1.07566 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49579500 1908.0634 10439.3784 6779.9647 81.7204 -81438.6903 648.5823 0.0000 0.0000 24355.2195 -37225.7617 309.5093 -61580.9812 -37048.3928 309.6373 172.7969 196.9156 349449.8743 3.4945 3.6446 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 -166.168 197.421 -327.46 197.421 -35.6245 149.16 -327.46 149.16 446.89 GPRESSURE: 49580000 -137.455 204.383 -362.21 328.05 -57.4211 75.4862 -403.218 163.836 488.597 PRESSAVG: 49580000 5.06705 -7.88683 5.65786 -7.88683 -13.9095 24.9593 5.65786 24.9593 14.8066 GPRESSAVG: 49580000 5.19156 -7.88245 5.24054 -9.16243 -13.0927 25.0006 7.94167 26.3414 13.7368 TIMING: 49580000 CPU: 100996, 0.00938236/step Wall: 100996, 0.00938236/step, 1.09461 hours remaining, 3951.109375 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: 49580000 1912.2203 10463.7115 6929.5121 95.7723 -81724.1375 788.4049 0.0000 0.0000 24122.8210 -37411.6954 306.5559 -61534.5164 -37243.5916 309.0545 81.6991 97.9069 349357.8097 1.9880 1.9452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49580000 LDB: ============= START OF LOAD BALANCING ============== 101000 LDB: ============== END OF LOAD BALANCING =============== 101000 LDB: =============== DONE WITH MIGRATION ================ 101000 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101000 LDB: Largest compute 3084 load 0.044675 is 13.6% of average load 0.328926 LDB: Average compute 0.011271 is 3.4% of average load 0.328926 LDB: TIME 101000 LOAD: AVG 0.328926 MAX 0.357753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101000 LOAD: AVG 0.328926 MAX 0.357753 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101000 LOAD: AVG 0.328926 MAX 0.346417 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101000 LDB: =============== DONE WITH MIGRATION ================ 101000 Info: useSync: 1 useProxySync: 0 PRESSURE: 49580500 132.274 203.53 -193.277 203.53 -252.625 -10.5023 -193.277 -10.5023 -425.95 GPRESSURE: 49580500 94.8718 251.156 -199.846 212.022 -268.458 -61.0577 -37.1743 97.9284 -331.169 PRESSAVG: 49580500 -2.75399 -6.06785 -37.4761 -6.06785 -3.83578 -26.7577 -37.4761 -26.7577 -4.96742 GPRESSAVG: 49580500 -3.4618 -6.12102 -37.9143 -5.64689 -4.249 -27.043 -36.7266 -26.9028 -4.60881 TIMING: 49580500 CPU: 101001, 0.00929622/step Wall: 101001, 0.00929622/step, 1.08327 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49580500 1938.7632 10493.0695 6851.8052 107.9544 -81184.6786 490.4562 0.0000 0.0000 24264.0744 -37038.5558 308.3510 -61302.6302 -36861.5129 310.1046 -182.1003 -168.2516 350911.5916 -3.8524 -4.1065 PRESSURE: 49581000 -478.306 -40.361 -337.846 -40.361 65.6913 -45.4428 -337.846 -45.4428 140.565 GPRESSURE: 49581000 -364.439 5.66075 -284.519 -153.891 -53.0275 -86.8585 -252.125 -141.425 294.226 PRESSAVG: 49581000 24.3291 31.0092 -21.4859 31.0092 -8.87205 -4.76309 -21.4859 -4.76309 -3.85219 GPRESSAVG: 49581000 25.0823 32.3219 -20.9744 29.8438 -9.53991 -3.86145 -21.9406 -6.27464 -3.53073 TIMING: 49581000 CPU: 101006, 0.00920943/step Wall: 101006, 0.00920943/step, 1.07188 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49581000 1939.4738 10427.7932 6871.3151 95.8079 -81794.0085 738.5537 0.0000 0.0000 24731.5620 -36989.5027 314.2919 -61721.0647 -36815.3362 311.2644 -90.6832 -41.0802 349622.8453 3.8683 4.0039 PRESSURE: 49581500 41.6712 73.6662 229.135 73.6662 200.864 -107.935 229.135 -107.935 525.487 GPRESSURE: 49581500 276.763 25.1841 132.029 279.284 124.118 -122.034 194.899 -206.856 458.477 PRESSAVG: 49581500 0.958856 57.1449 -25.1732 57.1449 32.1799 -37.3942 -25.1732 -37.3942 -0.432674 GPRESSAVG: 49581500 0.287492 56.5663 -26.0761 56.9695 30.81 -37.0773 -25.8872 -37.3711 -1.00046 TIMING: 49581500 CPU: 101010, 0.00919944/step Wall: 101010, 0.00919944/step, 1.06943 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49581500 1887.8377 10478.6812 6893.1674 92.4100 -81547.9371 576.9563 0.0000 0.0000 24694.7986 -36924.0859 313.8247 -61618.8845 -36744.3193 310.5518 256.0074 286.4526 348596.2062 10.9020 10.0323 LDB: ============= START OF LOAD BALANCING ============== 101014 LDB: ============== END OF LOAD BALANCING =============== 101014 LDB: =============== DONE WITH MIGRATION ================ 101014 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101015 LDB: Largest compute 454 load 0.045712 is 13.9% of average load 0.330006 LDB: Average compute 0.011262 is 3.4% of average load 0.330006 LDB: TIME 101015 LOAD: AVG 0.330006 MAX 0.357501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101015 LOAD: AVG 0.330006 MAX 0.357501 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101015 LOAD: AVG 0.330006 MAX 0.346918 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101015 LDB: =============== DONE WITH MIGRATION ================ 101015 Info: useSync: 1 useProxySync: 0 PRESSURE: 49582000 475.963 -315.05 -76.0556 -315.05 257.429 38.8787 -76.0556 38.8787 251.006 GPRESSURE: 49582000 553.309 -215.149 -65.5002 -227.649 74.2284 107.356 15.6066 -114.771 361.504 PRESSAVG: 49582000 10.4109 20.7253 -9.10756 20.7253 -43.307 14.0185 -9.10756 14.0185 3.3817 GPRESSAVG: 49582000 10.7096 20.7095 -8.95468 18.6507 -43.547 13.5324 -9.30685 14.802 3.36662 TIMING: 49582000 CPU: 101015, 0.00920572/step Wall: 101015, 0.00920571/step, 1.06889 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49582000 1919.9873 10441.5561 6898.5272 91.8984 -81729.5279 766.7330 0.0000 0.0000 24513.3654 -37097.4605 311.5190 -61610.8259 -36908.4685 311.4686 328.1327 329.6803 349005.6638 -9.8381 -9.8236 PRESSURE: 49582500 223.888 148.937 2.00526 148.937 456.277 -111.531 2.00526 -111.531 50.0499 GPRESSURE: 49582500 371.316 255.946 42.8627 29.6646 452.832 140.58 -56.4076 -29.2311 18.9919 PRESSAVG: 49582500 3.99519 12.2877 -16.5328 12.2877 14.3232 11.6412 -16.5328 11.6412 22.6635 GPRESSAVG: 49582500 4.01266 12.1451 -15.6847 11.8376 12.5635 11.1405 -17.1232 12.2846 22.5648 TIMING: 49582500 CPU: 101019, 0.00922732/step Wall: 101019, 0.00922733/step, 1.07011 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49582500 1905.9735 10526.2260 6878.3062 93.7131 -81562.7999 757.4188 0.0000 0.0000 24487.1078 -36914.0546 311.1854 -61401.1623 -36732.3232 309.8986 243.4050 281.0465 349499.0519 13.6606 13.0470 PRESSURE: 49583000 121.922 191.234 158.948 191.234 -89.1306 -80.3757 158.948 -80.3757 132.885 GPRESSURE: 49583000 199.771 88.6289 111.452 -86.8289 -3.72244 -153.136 254.259 -155.528 70.9737 PRESSAVG: 49583000 -5.79456 112.141 11.2853 112.141 -31.5555 22.4346 11.2853 22.4346 -41.7247 GPRESSAVG: 49583000 -6.91541 111.991 10.8279 113.046 -31.8289 21.9513 11.2113 23.6151 -41.5591 TIMING: 49583000 CPU: 101024, 0.00919687/step Wall: 101024, 0.00919687/step, 1.0653 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49583000 1919.5732 10314.4944 6893.7451 92.0863 -81463.7527 581.4930 0.0000 0.0000 24521.6096 -37140.7512 311.6238 -61662.3608 -36954.3097 310.7239 55.2255 89.0074 349462.2428 -26.3583 -26.7678 LDB: ============= START OF LOAD BALANCING ============== 101029 LDB: ============== END OF LOAD BALANCING =============== 101029 LDB: =============== DONE WITH MIGRATION ================ 101029 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101030 LDB: Largest compute 3084 load 0.044055 is 13.4% of average load 0.329061 LDB: Average compute 0.011257 is 3.4% of average load 0.329061 LDB: TIME 101030 LOAD: AVG 0.329061 MAX 0.352306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101030 LOAD: AVG 0.329061 MAX 0.352306 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101030 LOAD: AVG 0.329061 MAX 0.346692 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101030 LDB: =============== DONE WITH MIGRATION ================ 101030 Info: useSync: 1 useProxySync: 0 PRESSURE: 49583500 454.631 181.321 -598.524 181.321 138.982 -2.10854 -598.524 -2.10854 691.038 GPRESSURE: 49583500 419.517 113.762 -641.374 308.957 310.963 -17.5378 -413.674 -181.451 635.762 PRESSAVG: 49583500 93.3314 27.0626 -91.5532 27.0626 -39.6574 33.0886 -91.5532 33.0886 -0.387132 GPRESSAVG: 49583500 92.8316 28.478 -90.3659 28.2485 -40.6142 32.2201 -89.8216 34.2795 -0.842727 TIMING: 49583500 CPU: 101029, 0.00921588/step Wall: 101029, 0.00921588/step, 1.06623 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49583500 1938.8845 10479.6794 6851.3850 81.4467 -81674.9887 762.2995 0.0000 0.0000 24390.4920 -37170.8015 309.9575 -61561.2935 -36989.7161 310.9095 428.2167 455.4138 347493.2305 17.7623 17.1249 PRESSURE: 49584000 237.501 217.859 399.973 217.859 -11.5935 -11.0311 399.973 -11.0311 -454.534 GPRESSURE: 49584000 -3.30413 261.726 515.751 390.961 228.163 -49.3685 370.802 40.1777 -338.864 PRESSAVG: 49584000 -61.576 47.9567 16.6409 47.9567 14.9616 40.7811 16.6409 40.7811 19.1382 GPRESSAVG: 49584000 -62.9446 48.798 18.4885 45.0392 15.4876 41.9464 16.7608 40.883 19.9535 TIMING: 49584000 CPU: 101033, 0.00931821/step Wall: 101033, 0.00931821/step, 1.07677 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49584000 1892.5670 10475.1257 6872.1625 86.6208 -81482.3361 645.5228 0.0000 0.0000 24261.3202 -37249.0170 308.3160 -61510.3373 -37071.3195 309.7699 -76.2088 -38.0018 348905.8772 -9.1587 -9.1678 PRESSURE: 49584500 115.322 -33.6516 -209.077 -33.6516 -130.314 320.458 -209.077 320.458 -48.3617 GPRESSURE: 49584500 43.7884 -16.6335 -359.425 30.7917 -19.1168 293.4 -256.427 171.638 -51.6829 PRESSAVG: 49584500 11.1745 -6.67055 0.935426 -6.67055 -29.6179 24.1251 0.935426 24.1251 6.31826 GPRESSAVG: 49584500 11.4189 -5.47128 1.21562 -3.88672 -30.2448 23.8936 0.791742 22.1803 5.24939 TIMING: 49584500 CPU: 101038, 0.00930939/step Wall: 101038, 0.00930939/step, 1.07446 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49584500 1940.3215 10436.1240 6917.9202 85.3478 -81588.8545 750.4985 0.0000 0.0000 24419.3098 -37039.3327 310.3238 -61458.6425 -36854.7908 310.0169 -21.1180 -9.0038 350163.7048 -4.0417 -4.5255 LDB: ============= START OF LOAD BALANCING ============== 101044 LDB: ============== END OF LOAD BALANCING =============== 101044 LDB: =============== DONE WITH MIGRATION ================ 101044 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101044 LDB: Largest compute 454 load 0.045874 is 14.0% of average load 0.328780 LDB: Average compute 0.011237 is 3.4% of average load 0.328780 LDB: TIME 101044 LOAD: AVG 0.32878 MAX 0.355183 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101044 LOAD: AVG 0.32878 MAX 0.355183 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101044 LOAD: AVG 0.32878 MAX 0.345874 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101044 LDB: =============== DONE WITH MIGRATION ================ 101044 Info: useSync: 1 useProxySync: 0 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 238.47 304.923 55.4325 304.923 -194.663 159.275 55.4325 159.275 316.673 GPRESSURE: 49585000 78.9915 370.768 -12.7009 119.856 41.0105 262.388 -24.3291 200.325 335.307 PRESSAVG: 49585000 -48.8042 -15.2085 39.9906 -15.2085 9.4861 35.0059 39.9906 35.0059 -13.859 GPRESSAVG: 49585000 -48.8939 -14.5093 40.2718 -13.8688 8.20685 34.2925 38.0409 35.3648 -14.0927 TIMING: 49585000 CPU: 101043, 0.00929681/step Wall: 101043, 0.00929681/step, 1.07172 hours remaining, 3951.109375 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: 49585000 1885.4824 10454.9255 6849.9792 92.1736 -81292.8380 393.2312 0.0000 0.0000 24693.6806 -36923.3655 313.8105 -61617.0461 -36738.6320 311.4342 120.1598 151.7697 349536.7761 -17.7257 -18.2599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49585000 PRESSURE: 49585500 -375.22 -77.0881 -182.647 -77.0881 -154.631 194.383 -182.647 194.383 -562.468 GPRESSURE: 49585500 -183.626 -52.647 -259.32 -229.608 -269.326 75.9416 -185.864 222.965 -572.494 PRESSAVG: 49585500 -7.68334 10.3385 -13.6923 10.3385 32.3248 -5.35441 -13.6923 -5.35441 34.0707 GPRESSAVG: 49585500 -5.95599 10.7712 -13.5767 10.8328 32.3669 -2.73014 -11.7357 -5.13106 33.0416 TIMING: 49585500 CPU: 101047, 0.00925699/step Wall: 101047, 0.00925699/step, 1.06584 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49585500 1947.7426 10367.9027 6898.4124 73.0517 -80991.0038 297.3606 0.0000 0.0000 24427.0348 -36979.4989 310.4219 -61406.5337 -36804.7145 310.3193 -364.1063 -341.8153 349714.1917 19.5707 19.8175 PRESSURE: 49586000 -54.2477 -143.988 -233.361 -143.988 323.636 12.4256 -233.361 12.4256 423.672 GPRESSURE: 49586000 33.006 -185.478 -329.375 -9.79248 361.514 -135.568 -240.844 -239.942 426.791 PRESSAVG: 49586000 -42.6676 24.8893 -15.4961 24.8893 80.506 105.503 -15.4961 105.503 26.574 GPRESSAVG: 49586000 -45.2872 23.4346 -13.8908 25.4201 83.2745 103.385 -16.813 105.532 27.1362 TIMING: 49586000 CPU: 101052, 0.00924983/step Wall: 101052, 0.00924983/step, 1.06373 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49586000 1907.9370 10338.7066 6829.9316 87.5345 -81326.8123 643.8325 0.0000 0.0000 24196.2875 -37322.5827 307.4896 -61518.8701 -37152.7297 308.8884 231.0202 273.7704 350186.7434 21.4708 21.7078 PRESSURE: 49586500 -98.3405 -341.944 -246.435 -341.944 -118.211 -24.9694 -246.435 -24.9694 -143.893 GPRESSURE: 49586500 9.56547 -248.664 -397.79 -257.078 -115.798 -20.8248 -80.8724 -9.73369 -186.487 PRESSAVG: 49586500 -63.3322 60.4007 28.4252 60.4007 37.4428 10.6246 28.4252 10.6246 17.9798 GPRESSAVG: 49586500 -64.2902 59.7986 28.7916 60.035 38.0323 12.7986 30.2982 12.3098 16.9474 TIMING: 49586500 CPU: 101056, 0.00925331/step Wall: 101056, 0.00925331/step, 1.06285 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49586500 1872.3435 10498.6782 6866.4194 79.3605 -81320.4810 404.7726 0.0000 0.0000 24238.1184 -37360.7884 308.0212 -61598.9068 -37186.7637 309.2757 -120.1483 -97.5731 350252.9019 -2.6365 -3.1035 LDB: ============= START OF LOAD BALANCING ============== 101059 LDB: ============== END OF LOAD BALANCING =============== 101059 LDB: =============== DONE WITH MIGRATION ================ 101059 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101059 LDB: Largest compute 3083 load 0.049886 is 15.1% of average load 0.329868 LDB: Average compute 0.011259 is 3.4% of average load 0.329868 LDB: TIME 101059 LOAD: AVG 0.329868 MAX 0.357375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101059 LOAD: AVG 0.329868 MAX 0.357375 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101059 LOAD: AVG 0.329868 MAX 0.347026 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101059 LDB: =============== DONE WITH MIGRATION ================ 101059 Info: useSync: 1 useProxySync: 0 PRESSURE: 49587000 -424.038 -16.643 168.068 -16.643 -304.764 -48.6665 168.068 -48.6665 47.1145 GPRESSURE: 49587000 -377.588 129.582 -4.85322 -204.264 -275.524 41.7186 266.628 -81.9026 27.5661 PRESSAVG: 49587000 -59.9491 -51.9844 2.74294 -51.9844 67.6517 13.4643 2.74294 13.4643 -36.6648 GPRESSAVG: 49587000 -60.5425 -51.2061 1.62785 -53.6432 65.9907 12.9042 3.3822 10.9545 -35.3946 TIMING: 49587000 CPU: 101061, 0.00927818/step Wall: 101061, 0.00927818/step, 1.06441 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49587000 1924.7028 10548.3046 6851.1178 90.4018 -81494.4604 489.9119 0.0000 0.0000 24378.3117 -37211.7097 309.8028 -61590.0214 -37040.7450 309.8528 -227.2292 -208.5151 349351.1086 -9.6540 -9.9821 PRESSURE: 49587500 467.43 149.046 409.481 149.046 500.913 138.435 409.481 138.435 156.151 GPRESSURE: 49587500 413.02 17.1485 583.012 171.967 525.176 55.5177 409.18 133.427 255.676 PRESSAVG: 49587500 -8.7822 2.89251 29.3637 2.89251 11.8818 -2.81779 29.3637 -2.81779 -16.5343 GPRESSAVG: 49587500 -8.41564 3.19514 29.5849 3.64579 12.0336 -1.31269 28.1722 -1.43384 -16.7331 TIMING: 49587500 CPU: 101066, 0.00920944/step Wall: 101066, 0.00920944/step, 1.05525 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49587500 1875.9476 10463.3915 6871.4106 84.0451 -81375.1786 532.2274 0.0000 0.0000 24525.2507 -37022.9058 311.6701 -61548.1565 -36852.8299 311.0489 374.8313 397.9577 348955.5412 -4.4782 -4.3717 PRESSURE: 49588000 278.66 -53.0578 -6.26195 -53.0578 109.498 18.3842 -6.26195 18.3842 289.74 GPRESSURE: 49588000 285.99 288.202 39.8286 -68.5065 119.327 -123.818 -20.8292 8.46521 356.27 PRESSAVG: 49588000 -4.56422 25.8479 -11.5902 25.8479 35.6072 -9.93246 -11.5902 -9.93246 13.8512 GPRESSAVG: 49588000 -6.74888 25.1154 -14.3903 24.7584 34.5019 -11.3594 -11.9257 -7.58925 14.5481 TIMING: 49588000 CPU: 101070, 0.00921226/step Wall: 101070, 0.00921226/step, 1.05429 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49588000 1918.9922 10401.0008 6839.5168 93.2953 -81527.9834 669.6686 0.0000 0.0000 24458.2893 -37147.2205 310.8191 -61605.5098 -36962.0937 310.7469 225.9662 253.8626 349309.2666 14.9647 14.1004 LDB: ============= START OF LOAD BALANCING ============== 101074 LDB: ============== END OF LOAD BALANCING =============== 101074 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101074 LDB: ============= START OF LOAD BALANCING ============== 101074 LDB: Largest compute 454 load 0.046182 is 14.1% of average load 0.328539 LDB: Average compute 0.011224 is 3.4% of average load 0.328539 LDB: TIME 101074 LOAD: AVG 0.328539 MAX 0.357011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101074 LOAD: AVG 0.328539 MAX 0.357011 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101074 LOAD: AVG 0.328539 MAX 0.346096 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101074 LDB: =============== DONE WITH MIGRATION ================ 101074 Info: useSync: 1 useProxySync: 0 PRESSURE: 49588500 -347.521 -198.187 82.3599 -198.187 388.319 103.64 82.3599 103.64 226.12 GPRESSURE: 49588500 -248.533 -172.132 119.901 -162.964 311.861 84.6811 -49.0947 111.681 208.988 PRESSAVG: 49588500 -58.3895 36.8094 2.29625 36.8094 42.6899 -41.4391 2.29625 -41.4391 -7.42679 GPRESSAVG: 49588500 -57.8736 39.1452 1.87105 36.1788 42.1855 -39.9085 2.42127 -43.6081 -7.35785 TIMING: 49588500 CPU: 101075, 0.00920997/step Wall: 101075, 0.00920997/step, 1.05275 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49588500 1852.5787 10383.3077 6854.0675 89.1334 -81571.7440 693.2114 0.0000 0.0000 24318.4266 -37381.0187 309.0417 -61699.4453 -37192.2265 309.4674 88.9728 90.7722 350656.6854 -7.7088 -7.6820 PRESSURE: 49589000 -0.173774 -132.115 -309.057 -132.115 -274.217 160.377 -309.057 160.377 -326.199 GPRESSURE: 49589000 113.047 79.2836 -283.195 -169.89 -281.867 222.326 -273.945 153.102 -425.02 PRESSAVG: 49589000 -46.8959 57.7044 12.1313 57.7044 26.153 -43.8641 12.1313 -43.8641 20.9827 GPRESSAVG: 49589000 -48.7005 58.5709 10.8687 57.979 25.9527 -43.451 15.1033 -43.6698 20.5442 TIMING: 49589000 CPU: 101079, 0.00923111/step Wall: 101079, 0.00923111/step, 1.05388 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49589000 1920.1773 10465.3297 6853.2169 82.2961 -81480.3069 554.4238 0.0000 0.0000 24272.8612 -37332.0019 308.4627 -61604.8631 -37160.5969 308.2961 -200.1967 -197.9466 349290.2232 0.0799 -0.7345 PRESSURE: 49589500 121.94 85.0145 -115.602 85.0145 -8.93188 261.305 -115.602 261.305 243.577 GPRESSURE: 49589500 175.842 13.2443 -236.673 156.086 49.3804 273.244 -84.4067 30.1279 272.568 PRESSAVG: 49589500 12.6101 47.242 28.27 47.242 4.73505 14.442 28.2701 14.442 22.1442 GPRESSAVG: 49589500 12.9253 47.6004 26.9491 45.9249 5.50052 13.8715 26.9915 13.7029 22.5693 TIMING: 49589500 CPU: 101084, 0.009229/step Wall: 101084, 0.009229/step, 1.05236 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49589500 1905.4379 10550.3299 6852.6202 98.3090 -81730.7098 760.5480 0.0000 0.0000 24563.4731 -36999.9917 312.1558 -61563.4648 -36829.8916 309.9036 118.8616 165.9301 349308.1291 13.1631 13.6651 LDB: ============= START OF LOAD BALANCING ============== 101088 LDB: ============== END OF LOAD BALANCING =============== 101088 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101088 LDB: ============= START OF LOAD BALANCING ============== 101089 LDB: Largest compute 454 load 0.045651 is 13.9% of average load 0.328509 LDB: Average compute 0.011224 is 3.4% of average load 0.328509 LDB: TIME 101089 LOAD: AVG 0.328509 MAX 0.355776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101089 LOAD: AVG 0.328509 MAX 0.355776 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101089 LOAD: AVG 0.328509 MAX 0.346251 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101089 LDB: =============== DONE WITH MIGRATION ================ 101089 Info: useSync: 1 useProxySync: 0 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 -578.983 198.912 -239.275 198.912 -652.531 -131.024 -239.275 -131.024 -188.661 GPRESSURE: 49590000 -632.429 169.457 -198.297 125.548 -523.51 -326.765 -201.09 -13.9302 -198.023 PRESSAVG: 49590000 -9.66715 46.5515 40.5114 46.5515 42.9962 31.1179 40.5114 31.1179 -15.1907 GPRESSAVG: 49590000 -11.3582 47.6082 40.2507 46.6688 43.997 30.8288 40.8847 31.8254 -15.7192 TIMING: 49590000 CPU: 101089, 0.00926945/step Wall: 101089, 0.00926945/step, 1.05569 hours remaining, 3951.109375 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: 49590000 1914.9505 10491.4884 6911.0290 81.6728 -81322.9177 481.4699 0.0000 0.0000 24561.4757 -36880.8313 312.1304 -61442.3071 -36699.6575 310.9136 -473.3914 -451.3205 349183.5661 6.0461 5.6399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49590000 PRESSURE: 49590500 -183.02 230.416 215.328 230.416 52.6741 -17.9357 215.328 -17.9357 -73.1369 GPRESSURE: 49590500 -108.07 39.1645 110.626 279.523 7.04901 -70.4252 167.628 -73.1504 -63.3572 PRESSAVG: 49590500 -26.4576 87.6841 17.9487 87.6841 2.81472 9.22433 17.9487 9.22433 26.4316 GPRESSAVG: 49590500 -25.2102 89.0356 18.2802 86.7446 2.36545 10.8025 17.7774 5.58445 26.6843 TIMING: 49590500 CPU: 101093, 0.00925135/step Wall: 101093, 0.00925135/step, 1.05234 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49590500 1927.4289 10361.2964 6873.3310 100.3737 -81075.5119 485.6820 0.0000 0.0000 24478.4164 -36848.9835 311.0749 -61327.4000 -36680.9514 310.6929 -67.8276 -54.7926 350980.0470 0.9296 1.2799 PRESSURE: 49591000 205.464 -230.604 -247.033 -230.604 -48.4499 -142.398 -247.033 -142.398 43.428 GPRESSURE: 49591000 24.9041 -353.283 -88.2781 -134.668 151.444 -184.112 -391.778 -75.8877 67.4748 PRESSAVG: 49591000 43.9462 73.3059 6.59627 73.3059 -47.714 32.1401 6.59627 32.1401 16.4422 GPRESSAVG: 49591000 43.1076 73.4431 5.27864 73.2015 -49.9332 30.4754 6.1149 31.1664 15.9719 TIMING: 49591000 CPU: 101098, 0.00922933/step Wall: 101098, 0.00922933/step, 1.04855 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49591000 1953.4639 10608.2882 6860.6166 76.9432 -81462.3468 625.2736 0.0000 0.0000 24547.7865 -36789.9749 311.9565 -61337.7613 -36608.3504 312.2011 66.8139 81.2744 349690.7735 4.2248 3.0488 LDB: ============= START OF LOAD BALANCING ============== 101103 LDB: ============== END OF LOAD BALANCING =============== 101103 LDB: =============== DONE WITH MIGRATION ================ 101103 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101104 LDB: Largest compute 454 load 0.046860 is 14.3% of average load 0.328813 LDB: Average compute 0.011255 is 3.4% of average load 0.328813 LDB: TIME 101104 LOAD: AVG 0.328813 MAX 0.357263 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101104 LOAD: AVG 0.328813 MAX 0.357263 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101104 LOAD: AVG 0.328813 MAX 0.346588 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101104 LDB: =============== DONE WITH MIGRATION ================ 101104 Info: useSync: 1 useProxySync: 0 PRESSURE: 49591500 -736.139 -464.247 -134.569 -464.247 -155.751 -28.5755 -134.569 -28.5755 -449 GPRESSURE: 49591500 -705.826 -543.685 -174.614 -380.423 -152.253 54.3679 -74.0651 92.078 -412.086 PRESSAVG: 49591500 -14.8421 21.8926 4.4733 21.8926 40.7919 -16.3452 4.4733 -16.3452 3.99328 GPRESSAVG: 49591500 -15.8942 22.3883 2.89001 22.9279 40.247 -15.8823 3.68421 -15.7912 2.29956 TIMING: 49591500 CPU: 101103, 0.00925622/step Wall: 101103, 0.00925622/step, 1.05032 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49591500 1916.9616 10514.3915 6856.5454 85.5472 -81327.7601 403.5061 0.0000 0.0000 24395.4758 -37155.3325 310.0209 -61550.8082 -36974.7578 311.2286 -446.9635 -423.3884 349996.4249 9.9810 8.8841 PRESSURE: 49592000 219.45 182.836 164.481 182.836 229.454 -481.482 164.481 -481.482 138.864 GPRESSURE: 49592000 181.86 132.278 178.409 24.8081 352.018 -481.358 54.6141 -226.537 194.428 PRESSAVG: 49592000 17.2905 72.6423 18.8946 72.6423 21.3195 -0.634266 18.8946 -0.634266 15.8469 GPRESSAVG: 49592000 19.0782 75.3964 21.508 72.3118 20.8596 -0.388283 17.7417 -2.06863 15.8895 TIMING: 49592000 CPU: 101107, 0.00921755/step Wall: 101107, 0.00921755/step, 1.04466 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49592000 1877.3024 10533.4207 6874.9003 95.7548 -81657.5264 637.0523 0.0000 0.0000 24572.3682 -37066.7278 312.2689 -61639.0960 -36888.2263 310.2608 195.9226 242.7687 347581.1256 18.1523 18.6091 PRESSURE: 49592500 -97.5275 133.72 -45.3263 133.72 -278.987 261.205 -45.3263 261.205 570.463 GPRESSURE: 49592500 -164.598 222.166 34.5833 332.695 -146.878 94.7931 134.771 223.334 594.324 PRESSAVG: 49592500 19.5166 77.199 12.6527 77.199 -20.7004 7.2017 12.6527 7.2017 7.39646 GPRESSAVG: 49592500 19.7899 76.6109 11.2429 76.5367 -20.6461 7.21348 13.105 6.37138 6.96002 TIMING: 49592500 CPU: 101112, 0.00923037/step Wall: 101112, 0.00923037/step, 1.04483 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49592500 1892.5533 10407.4719 6897.1441 89.5962 -81061.6015 208.9319 0.0000 0.0000 24174.7855 -37391.1187 307.2163 -61565.9042 -37215.1341 309.4443 64.6494 94.2824 350065.7078 2.0709 2.0346 LDB: ============= START OF LOAD BALANCING ============== 101118 LDB: ============== END OF LOAD BALANCING =============== 101118 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101118 LDB: ============= START OF LOAD BALANCING ============== 101118 LDB: Largest compute 502 load 0.043372 is 13.2% of average load 0.329343 LDB: Average compute 0.011240 is 3.4% of average load 0.329343 LDB: TIME 101118 LOAD: AVG 0.329343 MAX 0.3525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101118 LOAD: AVG 0.329343 MAX 0.3525 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101118 LOAD: AVG 0.329343 MAX 0.347081 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101118 LDB: =============== DONE WITH MIGRATION ================ 101118 Info: useSync: 1 useProxySync: 0 PRESSURE: 49593000 270.165 -18.3142 -58.5202 -18.3142 536.75 -180.526 -58.5202 -180.526 450.726 GPRESSURE: 49593000 366.965 -110.56 12.8331 -158.799 464.152 -79.042 -195.619 -95.8063 461.604 PRESSAVG: 49593000 -6.2038 58.931 -40.5136 58.931 49.6828 -27.1556 -40.5136 -27.1556 7.26025 GPRESSAVG: 49593000 -4.87691 58.8798 -39.2263 59.0331 48.8889 -25.4461 -41.3895 -28.0875 8.85842 TIMING: 49593000 CPU: 101116, 0.00927111/step Wall: 101116, 0.00927111/step, 1.04815 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49593000 1859.5609 10416.4647 6826.9236 99.2096 -81624.8895 831.6756 0.0000 0.0000 24223.4311 -37367.6240 307.8345 -61591.0551 -37186.2559 310.0389 419.2136 430.9068 348966.2567 16.9131 17.6235 PRESSURE: 49593500 433.274 -95.8205 -219.807 -95.8205 -4.06169 -105.116 -219.807 -105.116 -290.772 GPRESSURE: 49593500 407.825 -83.4744 -195.022 90.8785 14.9737 -194.307 -274.873 -209.361 -175.671 PRESSAVG: 49593500 -3.28838 49.6469 67.9619 49.6469 7.27179 35.2852 67.9619 35.2852 -24.0193 GPRESSAVG: 49593500 -4.7668 49.5565 68.3155 48.3466 9.23455 32.1425 68.6282 34.7536 -25.3574 TIMING: 49593500 CPU: 101121, 0.00923857/step Wall: 101121, 0.00923857/step, 1.04319 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49593500 1874.4882 10405.9936 6857.9501 94.7321 -81510.6658 691.5692 0.0000 0.0000 24431.8668 -37154.0658 310.4833 -61585.9326 -36979.2536 308.8318 46.1467 82.3758 348126.5749 -6.6786 -6.9632 PRESSURE: 49594000 351.349 -57.2775 -33.988 -57.2775 399.858 -83.5607 -33.988 -83.5607 534.355 GPRESSURE: 49594000 344.265 51.7678 -130.353 -32.258 490.988 95.9097 26.895 -208.294 556.299 PRESSAVG: 49594000 56.2799 -11.5112 15.7691 -11.5112 -19.3306 -3.75344 15.7691 -3.75344 30.4889 GPRESSAVG: 49594000 55.3452 -9.8029 16.0656 -10.5912 -18.9254 -1.87029 16.3313 -3.95678 28.8809 TIMING: 49594000 CPU: 101126, 0.00925395/step Wall: 101126, 0.00925395/step, 1.04364 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49594000 1927.5030 10349.6839 6955.2730 90.5546 -81605.5528 720.8806 0.0000 0.0000 24355.3150 -37206.3426 309.5105 -61561.6576 -37022.8119 309.5469 428.5206 463.8509 349843.0601 22.4794 21.7669 PRESSURE: 49594500 220.284 119.051 -9.52239 119.051 -608.018 -180.362 -9.52239 -180.362 -180.056 GPRESSURE: 49594500 225.963 139.441 -71.506 116.51 -551.584 -37.8283 -44.0562 -188.778 -183.677 PRESSAVG: 49594500 54.1922 24.5676 28.6944 24.5676 -67.7552 -28.5635 28.6944 -28.5635 -3.74725 GPRESSAVG: 49594500 52.5004 24.273 30.2247 26.102 -68.5863 -27.9731 29.3618 -29.6776 -3.77345 TIMING: 49594500 CPU: 101130, 0.00920309/step Wall: 101130, 0.00920309/step, 1.03663 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49594500 1881.8648 10430.7148 6849.8467 92.8663 -81539.0699 655.1231 0.0000 0.0000 24387.7406 -37240.9135 309.9226 -61628.6542 -37063.0575 309.1421 -189.2632 -169.7659 351045.0233 -5.7701 -6.6198 LDB: ============= START OF LOAD BALANCING ============== 101133 LDB: ============== END OF LOAD BALANCING =============== 101133 LDB: =============== DONE WITH MIGRATION ================ 101133 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101133 LDB: Largest compute 3083 load 0.043964 is 13.4% of average load 0.327631 LDB: Average compute 0.011200 is 3.4% of average load 0.327631 LDB: TIME 101133 LOAD: AVG 0.327631 MAX 0.355858 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101133 LOAD: AVG 0.327631 MAX 0.355858 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101133 LOAD: AVG 0.327631 MAX 0.34504 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101133 LDB: =============== DONE WITH MIGRATION ================ 101133 Info: useSync: 1 useProxySync: 0 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 -343.967 -140.605 -114.14 -140.605 -219.369 52.9142 -114.14 52.9142 531.349 GPRESSURE: 49595000 -251.412 -43.0815 -64.6409 -282.787 -96.9469 129.708 -43.0357 155.082 379.811 PRESSAVG: 49595000 1.60765 26.8619 35.1923 26.8619 2.60655 23.4315 35.1923 23.4315 2.9145 GPRESSAVG: 49595000 1.59523 26.3607 37.7722 24.5909 1.746 22.6886 33.8877 26.6393 1.90534 TIMING: 49595000 CPU: 101135, 0.00924052/step Wall: 101135, 0.00924052/step, 1.03956 hours remaining, 3951.109375 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: 49595000 1946.3160 10478.3721 6852.8362 94.7962 -81305.9127 514.6281 0.0000 0.0000 24419.5501 -36999.4140 310.3268 -61418.9641 -36824.9687 309.4108 -10.6619 10.4840 349872.8311 2.3762 1.7489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49595000 PRESSURE: 49595500 209.166 -48.0595 18.7263 -48.0595 -7.52873 15.6667 18.7263 15.6667 41.9509 GPRESSURE: 49595500 104.579 -153.583 -33.3579 9.95046 93.3098 -1.53276 -61.2537 16.5243 90.1356 PRESSAVG: 49595500 42.3507 22.7209 -29.0139 22.7209 66.5548 19.0247 -29.0139 19.0247 -9.3421 GPRESSAVG: 49595500 39.1813 24.249 -27.8991 23.4038 65.8503 21.3886 -29.686 17.923 -6.93475 TIMING: 49595500 CPU: 101140, 0.00920196/step Wall: 101140, 0.00920196/step, 1.03394 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49595500 1957.4013 10460.3196 6809.5929 94.3472 -82020.2339 844.1911 0.0000 0.0000 24619.2494 -37235.1325 312.8646 -61854.3819 -37048.8231 309.6282 81.1959 96.0082 348102.0324 33.1878 32.6989 PRESSURE: 49596000 -261.24 -303.107 168.937 -303.107 -268.692 210.48 168.937 210.48 -7.25685 GPRESSURE: 49596000 -137.837 -166.31 119.392 -216.062 -267.225 165.621 185.616 93.7119 -61.0242 PRESSAVG: 49596000 21.564 16.1706 25.6544 16.1706 -11.3667 23.9807 25.6544 23.9807 -16.7297 GPRESSAVG: 49596000 23.5591 14.7823 25.3242 16.2073 -13.277 23.4451 26.7153 24.4121 -17.1772 TIMING: 49596000 CPU: 101144, 0.0092669/step Wall: 101144, 0.0092669/step, 1.03995 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49596000 1920.1423 10476.6270 6836.3530 81.6253 -81427.6024 524.6492 0.0000 0.0000 24532.7832 -37055.4224 311.7658 -61588.2055 -36886.0368 310.4913 -179.0630 -155.3620 350938.7477 -2.1775 -2.2984 LDB: ============= START OF LOAD BALANCING ============== 101148 LDB: ============== END OF LOAD BALANCING =============== 101148 LDB: =============== DONE WITH MIGRATION ================ 101148 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101148 LDB: Largest compute 3084 load 0.044046 is 13.4% of average load 0.328216 LDB: Average compute 0.011210 is 3.4% of average load 0.328216 LDB: TIME 101148 LOAD: AVG 0.328216 MAX 0.359789 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101148 LOAD: AVG 0.328216 MAX 0.359789 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101148 LOAD: AVG 0.328216 MAX 0.345903 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101148 LDB: =============== DONE WITH MIGRATION ================ 101148 Info: useSync: 1 useProxySync: 0 PRESSURE: 49596500 -305.857 -52.5179 -256.494 -52.5179 -194.47 188.606 -256.494 188.606 -275.97 GPRESSURE: 49596500 -241.536 -90.3458 -216.271 -61.5896 -166.188 -61.9708 -285.652 292.711 -335.372 PRESSAVG: 49596500 -13.7986 -13.0786 0.418796 -13.0786 23.8133 -75.4051 0.418796 -75.4051 -3.5031 GPRESSAVG: 49596500 -14.0297 -11.0214 -1.21664 -14.5517 24.5787 -74.6212 1.22672 -74.4901 -6.05043 TIMING: 49596500 CPU: 101149, 0.00922819/step Wall: 101149, 0.00922819/step, 1.03433 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49596500 1904.3624 10502.9283 6842.3984 106.3359 -81370.1765 517.7031 0.0000 0.0000 24485.0223 -37011.4262 311.1588 -61496.4485 -36832.5684 309.7590 -258.7656 -247.6986 349949.5128 2.1705 1.4995 PRESSURE: 49597000 -224.681 38.9039 -94.4425 38.9039 343.174 133.049 -94.4425 133.049 373.393 GPRESSURE: 49597000 -159.113 -0.974328 -233.482 105.409 433.749 100.13 160.041 175.913 309.556 PRESSAVG: 49597000 41.6146 68.5732 -30.3146 68.5732 -6.35555 60.0842 -30.3146 60.0842 28.0629 GPRESSAVG: 49597000 40.9964 69.6686 -31.2643 66.4054 -5.94001 62.7674 -29.2965 58.5849 29.2197 TIMING: 49597000 CPU: 101153, 0.00918509/step Wall: 101153, 0.00918509/step, 1.02822 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49597000 1843.3591 10484.9793 6871.3149 91.6275 -81629.8715 810.5301 0.0000 0.0000 24475.0665 -37052.9941 311.0323 -61528.0606 -36872.6668 309.7345 163.9619 194.7307 349478.4832 21.1073 21.4254 PRESSURE: 49597500 -290.1 -411.621 326.373 -411.621 -53.4665 -87.1556 326.373 -87.1556 -117.542 GPRESSURE: 49597500 -192.861 -407.87 287.32 -243.17 -133.707 25.1777 222.025 -169.076 -109.069 PRESSAVG: 49597500 30.5649 -0.347856 21.3319 -0.347856 -43.4917 26.4187 21.3319 26.4187 -8.53475 GPRESSAVG: 49597500 29.9031 -1.9252 23.4674 -0.481224 -43.7052 25.2933 20.9708 26.1331 -9.58101 TIMING: 49597500 CPU: 101158, 0.00918958/step Wall: 101158, 0.00918958/step, 1.02745 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49597500 1916.1751 10564.9696 6838.3322 84.1749 -81346.5086 640.2083 0.0000 0.0000 24361.9885 -36940.6599 309.5953 -61302.6484 -36769.9687 310.5510 -153.7031 -145.2122 349718.3221 -7.1538 -7.7944 LDB: ============= START OF LOAD BALANCING ============== 101162 LDB: ============== END OF LOAD BALANCING =============== 101162 LDB: =============== DONE WITH MIGRATION ================ 101162 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101163 LDB: Largest compute 454 load 0.043683 is 13.3% of average load 0.328486 LDB: Average compute 0.011226 is 3.4% of average load 0.328486 LDB: TIME 101163 LOAD: AVG 0.328486 MAX 0.353387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101163 LOAD: AVG 0.328486 MAX 0.353387 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101163 LOAD: AVG 0.328486 MAX 0.345518 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101163 LDB: =============== DONE WITH MIGRATION ================ 101163 Info: useSync: 1 useProxySync: 0 PRESSURE: 49598000 172.458 -175.711 28.4123 -175.711 1152.88 -182.422 28.4123 -182.422 282.58 GPRESSURE: 49598000 337.351 -333.519 0.438825 -57.4199 1066.37 -18.2654 -259.05 -151.07 183.456 PRESSAVG: 49598000 -47.547 42.617 -9.87204 42.617 27.8863 -2.32657 -9.87204 -2.32657 27.9535 GPRESSAVG: 49598000 -45.9248 40.7828 -9.50767 41.9049 28.4485 -2.52218 -12.8917 -1.93409 25.3127 TIMING: 49598000 CPU: 101163, 0.00927271/step Wall: 101163, 0.00927271/step, 1.03545 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49598000 1854.1501 10493.5917 6902.7497 104.8449 -81370.7945 672.9247 0.0000 0.0000 24644.9700 -36697.5634 313.1915 -61342.5335 -36520.5513 311.8100 535.9727 529.0587 348495.5213 2.7643 2.6122 PRESSURE: 49598500 239.451 197.065 164.648 197.065 123.713 27.816 164.648 27.816 -9.77474 GPRESSURE: 49598500 410.593 274.781 122.133 42.7305 31.4432 19.8884 78.9067 -97.5105 1.25343 PRESSAVG: 49598500 27.7442 7.68737 -44.1447 7.68737 43.0807 51.2718 -44.1447 51.2718 -21.0867 GPRESSAVG: 49598500 27.4032 8.19791 -45.7118 6.6573 43.3782 53.0075 -43.3317 50.8728 -19.0887 TIMING: 49598500 CPU: 101167, 0.00920514/step Wall: 101167, 0.00920514/step, 1.02663 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49598500 1846.5149 10396.3930 6861.8478 88.8604 -81143.3128 596.3617 0.0000 0.0000 24368.2864 -36985.0486 309.6754 -61353.3350 -36812.6502 310.9039 117.7964 147.7634 350395.0053 16.5794 17.2309 PRESSURE: 49599000 -152.139 -107.504 150.657 -107.504 -214.128 203.884 150.657 203.884 38.6789 GPRESSURE: 49599000 -11.8689 -100.408 217.353 -45.6525 -333.468 371.382 102.461 240.463 -18.4057 PRESSAVG: 49599000 0.252944 -0.838636 -4.00091 -0.838636 -18.2669 0.715206 -4.00091 0.715206 -13.5881 GPRESSAVG: 49599000 0.234033 -0.495173 -2.81589 -2.87922 -18.2872 2.38403 -6.58171 -0.44959 -12.3913 TIMING: 49599000 CPU: 101172, 0.00920099/step Wall: 101172, 0.00920099/step, 1.02489 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49599000 1881.2148 10327.4364 6888.4724 92.1220 -81338.9822 467.5424 0.0000 0.0000 24383.6302 -37298.5639 309.8703 -61682.1942 -37114.5784 310.2254 -109.1963 -121.2476 349863.9736 -10.5340 -10.1482 LDB: ============= START OF LOAD BALANCING ============== 101177 LDB: ============== END OF LOAD BALANCING =============== 101177 LDB: =============== DONE WITH MIGRATION ================ 101177 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101177 LDB: Largest compute 732 load 0.046365 is 14.1% of average load 0.328020 LDB: Average compute 0.011202 is 3.4% of average load 0.328020 LDB: TIME 101177 LOAD: AVG 0.32802 MAX 0.357126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101177 LOAD: AVG 0.32802 MAX 0.357126 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101177 LOAD: AVG 0.32802 MAX 0.345467 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101177 LDB: =============== DONE WITH MIGRATION ================ 101177 Info: useSync: 1 useProxySync: 0 PRESSURE: 49599500 3.65998 64.501 -371.523 64.501 -590.835 9.10656 -371.523 9.10656 -455.061 GPRESSURE: 49599500 102.501 9.25161 -468.011 12.3943 -607.391 -71.2934 -91.6184 144.389 -435.113 PRESSAVG: 49599500 -24.7875 34.5739 -46.7911 34.5739 28.6063 11.0456 -46.7911 11.0456 13.6141 GPRESSAVG: 49599500 -24.7591 31.8393 -48.5802 33.6391 27.1103 7.67444 -45.6758 12.2693 11.9218 TIMING: 49599500 CPU: 101176, 0.00922812/step Wall: 101176, 0.00922812/step, 1.02663 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49599500 1892.4174 10410.3598 6859.0210 87.6812 -81250.9677 504.8237 0.0000 0.0000 24333.7004 -37162.9643 309.2358 -61496.6647 -36985.0390 309.3082 -347.4119 -313.3342 350732.3011 5.8110 4.7577 PRESSURE: 49600000 -262.881 -254.94 12.7381 -254.94 -90.7946 215.573 12.7381 215.573 38.5302 GPRESSURE: 49600000 -199.658 13.1642 94.2717 -245.048 -192.031 198.916 -59.8395 400.701 142.497 PRESSAVG: 49600000 15.0006 39.7835 23.2592 39.7835 -2.22649 40.9446 23.2592 40.9446 8.32859 GPRESSAVG: 49600000 12.3074 43.4099 25.0521 40.5139 -1.30768 41.3987 20.8469 41.5839 6.8715 TIMING: 49600000 CPU: 101181, 0.00926683/step Wall: 101181, 0.00926683/step, 1.02965 hours remaining, 3951.109375 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: 49600000 1928.1986 10519.6723 6821.4114 95.6456 -81093.5916 428.6791 0.0000 0.0000 24385.2125 -36914.7722 309.8905 -61299.9847 -36738.6518 310.4450 -105.0484 -83.0638 350533.7935 7.0342 5.9571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49600000 WRITING COORDINATES TO DCD FILE AT STEP 49600000 WRITING COORDINATES TO RESTART FILE AT STEP 49600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49600500 -574.572 69.9671 -131.217 69.9671 -447.168 35.1613 -131.217 35.1613 563.181 GPRESSURE: 49600500 -561.133 -53.7671 -218.561 24.4797 -287.334 65.9795 -199.268 276.003 449.216 PRESSAVG: 49600500 27.2286 14.2489 48.025 14.2489 -38.3568 99.038 48.025 99.038 8.24251 GPRESSAVG: 49600500 29.1675 13.4899 48.7414 13.1042 -37.7186 99.3836 49.5394 98.4164 7.32732 TIMING: 49600500 CPU: 101186, 0.00922452/step Wall: 101186, 0.00922452/step, 1.02367 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49600500 1894.4177 10563.5272 6929.7467 80.3550 -80972.3371 369.9512 0.0000 0.0000 24369.2999 -36765.0394 309.6882 -61134.3393 -36592.4489 310.8762 -152.8530 -133.0835 349523.4077 -0.9619 -0.4079 LDB: ============= START OF LOAD BALANCING ============== 101192 LDB: ============== END OF LOAD BALANCING =============== 101192 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101192 LDB: ============= START OF LOAD BALANCING ============== 101192 LDB: Largest compute 732 load 0.043020 is 13.0% of average load 0.330590 LDB: Average compute 0.011290 is 3.4% of average load 0.330590 LDB: TIME 101192 LOAD: AVG 0.33059 MAX 0.350154 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101192 LOAD: AVG 0.33059 MAX 0.350154 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101192 LOAD: AVG 0.33059 MAX 0.348338 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101192 LDB: =============== DONE WITH MIGRATION ================ 101192 Info: useSync: 1 useProxySync: 0 PRESSURE: 49601000 270.696 -131.333 -124.758 -131.333 579.763 287.396 -124.758 287.396 289.382 GPRESSURE: 49601000 354.311 -132.381 -179.126 -20.1869 598.787 208.308 -199.732 285.827 287.195 PRESSAVG: 49601000 -18.8245 29.161 -7.16927 29.161 8.94152 36.5712 -7.16927 36.5712 2.07749 GPRESSAVG: 49601000 -18.3689 28.7886 -5.25148 27.5112 10.2501 35.4396 -7.34216 35.7656 1.82129 TIMING: 49601000 CPU: 101190, 0.00924622/step Wall: 101190, 0.00924622/step, 1.02479 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49601000 1917.7612 10279.0066 6913.7907 83.2902 -81160.4547 523.0437 0.0000 0.0000 24553.0616 -36890.5008 312.0235 -61443.5624 -36705.3917 310.4204 379.9467 413.4308 349972.4116 -2.6018 -2.0992 PRESSURE: 49601500 260.669 227.236 277.415 227.236 320.313 44.0466 277.415 44.0466 427.124 GPRESSURE: 49601500 314.293 158.304 319.972 128.979 288.51 20.6323 274.64 13.2698 405.396 PRESSAVG: 49601500 30.4255 1.3606 52.9908 1.3606 12.3405 9.15982 52.9908 9.15982 7.17213 GPRESSAVG: 49601500 29.0222 2.29918 51.1652 1.86723 14.1162 9.41675 52.6797 8.61919 5.86801 TIMING: 49601500 CPU: 101195, 0.00916398/step Wall: 101195, 0.00916398/step, 1.0144 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49601500 1891.5510 10487.5169 6804.3022 89.6029 -81318.8473 624.4593 0.0000 0.0000 24349.7490 -37071.6659 309.4398 -61421.4150 -36901.6890 310.5888 336.0353 336.0662 349454.4800 16.6460 16.3355 PRESSURE: 49602000 -299.567 -227.041 98.6996 -227.041 -216.547 138.04 98.6996 138.04 -332.764 GPRESSURE: 49602000 -156.629 -347.201 161.991 -358.024 -319.05 297.17 279.984 44.9835 -373.425 PRESSAVG: 49602000 47.8318 -8.47518 40.8249 -8.47518 -11.9436 24.9653 40.8249 24.9653 -16.784 GPRESSAVG: 49602000 46.6729 -7.88281 40.6797 -7.64441 -13.2489 24.296 40.1978 24.8945 -16.1376 TIMING: 49602000 CPU: 101199, 0.00923137/step Wall: 101199, 0.00923137/step, 1.02058 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49602000 1931.3298 10580.5373 6868.4980 99.3795 -81297.6914 453.9806 0.0000 0.0000 24375.0185 -36988.9477 309.7609 -61363.9662 -36806.4271 310.9608 -282.9593 -283.0349 351459.7591 6.3681 5.7621 PRESSURE: 49602500 -796.653 -216.499 -122.693 -216.499 18.5625 204.287 -122.693 204.287 323.795 GPRESSURE: 49602500 -728.539 -219.069 5.76072 -75.6773 127.729 189.782 -115.602 198.905 288.6 PRESSAVG: 49602500 57.4206 36.387 39.4926 36.387 -54.8819 38.0606 39.4926 38.0606 -15.9545 GPRESSAVG: 49602500 56.5185 36.6894 38.3956 38.9931 -52.6918 36.4405 39.1049 38.7678 -15.8835 TIMING: 49602500 CPU: 101204, 0.00923879/step Wall: 101204, 0.00923879/step, 1.02012 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49602500 1863.3565 10402.5889 6875.4249 84.3096 -80920.7652 164.3893 0.0000 0.0000 24561.5510 -36969.1450 312.1314 -61530.6959 -36785.8004 311.0706 -151.4320 -104.0700 349688.4657 -4.4719 -4.0189 LDB: ============= START OF LOAD BALANCING ============== 101207 LDB: ============== END OF LOAD BALANCING =============== 101207 LDB: =============== DONE WITH MIGRATION ================ 101207 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101207 LDB: Largest compute 454 load 0.047154 is 14.3% of average load 0.329005 LDB: Average compute 0.011263 is 3.4% of average load 0.329005 LDB: TIME 101207 LOAD: AVG 0.329005 MAX 0.35337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101207 LOAD: AVG 0.329005 MAX 0.35337 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101207 LOAD: AVG 0.329005 MAX 0.346588 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101207 LDB: =============== DONE WITH MIGRATION ================ 101207 Info: useSync: 1 useProxySync: 0 PRESSURE: 49603000 -576.853 -28.6471 -126.528 -28.6471 455.056 47.7752 -126.528 47.7752 269.967 GPRESSURE: 49603000 -652.35 -90.542 -97.6201 -28.0075 501.187 44.853 -180.146 -8.55824 313.999 PRESSAVG: 49603000 -17.4209 62.4319 17.1188 62.4319 45.4523 25.5706 17.1188 25.5706 -24.5552 GPRESSAVG: 49603000 -15.0197 61.0417 18.3347 59.652 43.1599 25.4298 17.4497 25.1908 -24.4683 TIMING: 49603000 CPU: 101209, 0.00927486/step Wall: 101209, 0.00927486/step, 1.02281 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49603000 1860.2767 10577.5778 6856.0419 82.3812 -81565.3246 601.4114 0.0000 0.0000 24433.5737 -37154.0617 310.5050 -61587.6354 -36969.7272 310.9664 49.3900 54.2786 348027.7064 1.1587 1.2240 PRESSURE: 49603500 -600.002 130.967 263.469 130.967 -58.8674 190.59 263.469 190.59 -82.7805 GPRESSURE: 49603500 -470.98 -38.3967 222.921 -3.44521 -43.0935 221.234 74.7861 4.95012 -178.748 PRESSAVG: 49603500 -26.3586 -51.2929 21.797 -51.2929 26.2512 64.8041 21.797 64.8041 9.90393 GPRESSAVG: 49603500 -26.2162 -48.0439 21.9613 -49.3983 29.1894 64.3412 20.8336 66.0642 11.0426 TIMING: 49603500 CPU: 101213, 0.00921856/step Wall: 101213, 0.00921856/step, 1.01532 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49603500 1902.0670 10376.8022 6881.8015 92.8799 -81463.8990 469.9811 0.0000 0.0000 24610.7174 -37129.6499 312.7562 -61740.3673 -36954.1011 310.1323 -247.2167 -230.9406 349724.7397 3.2655 4.6719 PRESSURE: 49604000 206.019 -187.063 -4.66456 -187.063 497.525 -222.791 -4.66456 -222.791 10.0402 GPRESSURE: 49604000 212.361 -262.583 -95.6761 -130.857 538.873 -91.9965 24.4806 -160.94 47.2996 PRESSAVG: 49604000 16.1469 -35.4717 3.05371 -35.4717 1.96844 59.7829 3.05371 59.7829 -7.29509 GPRESSAVG: 49604000 16.769 -36.3184 2.59258 -34.2767 3.1389 59.2738 3.8559 60.2251 -7.59381 TIMING: 49604000 CPU: 101218, 0.00927135/step Wall: 101218, 0.00927135/step, 1.01985 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49604000 1930.4384 10619.0945 6908.2788 93.5616 -81618.5043 782.3736 0.0000 0.0000 24508.5396 -36776.2178 311.4577 -61284.7574 -36592.7329 310.4670 237.8614 266.1777 349772.2191 3.6068 4.1047 LDB: ============= START OF LOAD BALANCING ============== 101221 LDB: ============== END OF LOAD BALANCING =============== 101221 LDB: =============== DONE WITH MIGRATION ================ 101221 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101222 LDB: Largest compute 454 load 0.046362 is 14.1% of average load 0.329157 LDB: Average compute 0.011249 is 3.4% of average load 0.329157 LDB: TIME 101222 LOAD: AVG 0.329157 MAX 0.352423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101222 LOAD: AVG 0.329157 MAX 0.352423 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101222 LOAD: AVG 0.329157 MAX 0.347059 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101222 LDB: =============== DONE WITH MIGRATION ================ 101222 Info: useSync: 1 useProxySync: 0 PRESSURE: 49604500 -53.6784 -195.22 -85.8238 -195.22 -5.31595 227.21 -85.8238 227.21 581.528 GPRESSURE: 49604500 -40.6145 -63.0869 66.1081 -80.7344 49.7608 296.252 85.1397 48.1404 560.585 PRESSAVG: 49604500 60.7841 -29.9218 -36.0424 -29.9218 -65.9794 28.7116 -36.0424 28.7116 -29.426 GPRESSAVG: 49604500 60.6917 -30.3965 -35.7884 -31.3225 -65.7363 30.7991 -36.2454 27.756 -29.1667 TIMING: 49604500 CPU: 101223, 0.00926094/step Wall: 101223, 0.00926094/step, 1.01742 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49604500 1928.9552 10434.5480 6878.8095 84.6292 -81603.0561 632.0298 0.0000 0.0000 24495.6649 -37148.4195 311.2941 -61644.0844 -36976.3385 310.8189 174.1780 189.9104 349323.9792 -11.5404 -11.4038 WRITING COORDINATES TO DCD FILE AT STEP 49605000 WRITING COORDINATES TO RESTART FILE AT STEP 49605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49605000 -251.815 386.655 0.0163633 386.655 -165.77 -158.634 0.0163633 -158.634 546.599 GPRESSURE: 49605000 -310.167 209.625 -172.379 428.928 -85.833 -130.058 57.9057 -217.616 557.406 PRESSAVG: 49605000 71.4476 16.1962 52.4398 16.1962 -72.005 25.4888 52.4398 25.4888 -24.3455 GPRESSAVG: 49605000 69.2506 17.2156 50.7057 15.6093 -72.6524 23.1953 51.88 26.7574 -25.7836 TIMING: 49605000 CPU: 101227, 0.00923103/step Wall: 101227, 0.00923103/step, 1.01285 hours remaining, 3951.109375 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: 49605000 1882.4661 10442.4572 6905.7861 97.7844 -81147.9502 488.3779 0.0000 0.0000 24388.5517 -36942.5268 309.9329 -61331.0785 -36762.7537 310.1410 43.0047 53.8018 350227.8518 -8.3010 -9.7285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49605000 PRESSURE: 49605500 -310.933 -55.1368 -16.6632 -55.1368 71.8443 136.762 -16.6632 136.762 118.095 GPRESSURE: 49605500 -129.978 -90.9478 -11.2881 82.5882 41.546 161.797 30.4535 26.7665 -13.0542 PRESSAVG: 49605500 54.98 15.1807 74.0594 15.1807 -51.0391 12.9811 74.0594 12.9811 13.1506 GPRESSAVG: 49605500 54.8331 15.5663 74.8385 13.7381 -49.9461 13.9595 74.567 12.6076 13.3547 TIMING: 49605500 CPU: 101232, 0.00919575/step Wall: 101232, 0.00919575/step, 1.0077 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49605500 1953.7108 10436.0781 6943.5132 92.5369 -81445.9515 618.3084 0.0000 0.0000 24275.7084 -37126.0957 308.4989 -61401.8041 -36954.0110 310.5340 -40.3312 -33.8288 350344.1536 5.6972 6.0806 LDB: ============= START OF LOAD BALANCING ============== 101236 LDB: ============== END OF LOAD BALANCING =============== 101236 LDB: =============== DONE WITH MIGRATION ================ 101236 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101236 LDB: Largest compute 454 load 0.044935 is 13.7% of average load 0.327764 LDB: Average compute 0.011195 is 3.4% of average load 0.327764 LDB: TIME 101236 LOAD: AVG 0.327764 MAX 0.363345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101236 LOAD: AVG 0.327764 MAX 0.363345 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101236 LOAD: AVG 0.327764 MAX 0.345273 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101237 LDB: =============== DONE WITH MIGRATION ================ 101237 Info: useSync: 1 useProxySync: 0 PRESSURE: 49606000 52.98 112.135 240.142 112.135 -7.2515 -168.83 240.142 -168.83 256.264 GPRESSURE: 49606000 79.6708 84.5076 182.542 74.702 127.182 -343.159 384.486 -52.9703 250.906 PRESSAVG: 49606000 60.3678 -0.0626296 31.487 -0.0626296 -51.1409 36.4392 31.487 36.4392 29.2134 GPRESSAVG: 49606000 60.1966 -2.5211 30.7022 0.764234 -52.3974 36.5922 32.4306 36.4926 29.0423 TIMING: 49606000 CPU: 101236, 0.00929151/step Wall: 101236, 0.00929151/step, 1.0169 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49606000 1849.0898 10385.9265 6897.2796 85.8727 -81461.4875 708.2918 0.0000 0.0000 24427.9291 -37107.0980 310.4333 -61535.0271 -36937.5248 309.9336 100.6641 152.5861 351583.2283 12.8134 12.2805 PRESSURE: 49606500 119.242 -296.192 -145.751 -296.192 -55.2187 102.398 -145.751 102.398 46.9946 GPRESSURE: 49606500 195.709 -377.225 -206.409 -306.63 -74.299 53.8559 -76.2733 89.6722 33.5932 PRESSAVG: 49606500 35.8005 -17.9204 29.8899 -17.9204 -55.9648 37.7087 29.8899 37.7087 11.3024 GPRESSAVG: 49606500 34.8113 -16.1867 31.3789 -18.278 -56.0358 36.8871 28.9918 36.7038 12.5541 TIMING: 49606500 CPU: 101241, 0.00927011/step Wall: 101241, 0.00927011/step, 1.01327 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49606500 1858.8878 10380.1260 6856.3123 85.2861 -80970.5023 328.9396 0.0000 0.0000 24253.7985 -37207.1521 308.2204 -61460.9506 -37031.4665 309.1419 37.0059 51.6676 350622.8505 -2.9540 -2.8901 PRESSURE: 49607000 -632.89 59.8908 93.3977 59.8908 -468.927 35.6845 93.3977 35.6845 -650.09 GPRESSURE: 49607000 -461.902 -101.741 -68.9122 157.879 -381.626 41.5271 82.4207 166.586 -862.588 PRESSAVG: 49607000 106.266 -49.8397 29.4464 -49.8397 -77.272 18.2576 29.4464 18.2576 -15.6318 GPRESSAVG: 49607000 105.418 -51.0206 28.4358 -51.3841 -75.1381 17.0886 30.605 19.1503 -15.1489 TIMING: 49607000 CPU: 101246, 0.00935347/step Wall: 101246, 0.00935347/step, 1.02109 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49607000 1921.9056 10347.7882 6844.7775 91.9733 -81075.7365 397.5893 0.0000 0.0000 24385.6188 -37086.0838 309.8956 -61471.7026 -36897.4698 309.2955 -583.9686 -568.7053 351695.5380 4.4541 5.0436 LDB: ============= START OF LOAD BALANCING ============== 101251 LDB: ============== END OF LOAD BALANCING =============== 101251 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101251 LDB: ============= START OF LOAD BALANCING ============== 101251 LDB: Largest compute 454 load 0.045653 is 13.9% of average load 0.328547 LDB: Average compute 0.011234 is 3.4% of average load 0.328547 LDB: TIME 101251 LOAD: AVG 0.328547 MAX 0.358084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101251 LOAD: AVG 0.328547 MAX 0.358084 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101251 LOAD: AVG 0.328547 MAX 0.346153 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101251 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101251 PRESSURE: 49607500 -75.5416 116.533 149.942 116.533 -433.842 -583.5 149.942 -583.5 141.76 GPRESSURE: 49607500 -19.3837 64.7728 85.9995 157.31 -383.459 -513.921 148.722 -559.868 41.9434 PRESSAVG: 49607500 48.5819 -17.7121 74.1574 -17.7121 -78.5206 -8.36781 74.1574 -8.36781 -17.6776 GPRESSAVG: 49607500 48.6218 -16.8403 74.4329 -20.5456 -78.314 -8.90934 70.4071 -7.35104 -17.8684 TIMING: 49607500 CPU: 101250, 0.00932501/step Wall: 101250, 0.00932501/step, 1.01669 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49607500 1906.9350 10366.1882 6873.4504 91.5324 -81439.6991 556.8580 0.0000 0.0000 24404.5323 -37240.2028 310.1360 -61644.7351 -37059.0191 309.4341 -122.5412 -120.2998 350749.0156 -15.8721 -15.8535 PRESSURE: 49608000 -77.554 39.2221 108.481 39.2221 287.993 -103.787 108.481 -103.787 329.337 GPRESSURE: 49608000 -64.0638 -7.07097 183.043 67.4788 168.41 -193.496 -22.4477 -113.481 517.821 PRESSAVG: 49608000 -56.0466 -0.670134 58.4167 -0.670134 -6.97882 29.0671 58.4167 29.0671 -13.0439 GPRESSAVG: 49608000 -56.4639 -0.234567 59.3643 -1.4435 -7.18843 28.458 59.2934 28.6202 -11.3074 TIMING: 49608000 CPU: 101255, 0.00917419/step Wall: 101255, 0.00917418/step, 0.998967 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49608000 1913.9658 10487.8246 6896.9833 90.3031 -81408.3195 680.2226 0.0000 0.0000 24422.6334 -36916.3867 310.3660 -61339.0201 -36753.0900 310.7286 179.9254 207.3892 351373.9688 -25.3564 -24.9866 PRESSURE: 49608500 313.205 218.574 506.978 218.574 -128.828 -387.739 506.978 -387.739 -210.147 GPRESSURE: 49608500 202.189 171.377 420.802 207.303 -88.4397 -286.482 257.021 -389.299 -166.975 PRESSAVG: 49608500 10.1145 -7.92265 84.0839 -7.92265 45.3719 11.9195 84.0839 11.9195 -5.96112 GPRESSAVG: 49608500 9.54428 -9.37515 83.5719 -6.36705 47.3091 11.3358 81.9329 10.7828 -5.25886 TIMING: 49608500 CPU: 101260, 0.00922/step Wall: 101260, 0.00922/step, 1.00268 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49608500 1907.4977 10574.6081 6874.6837 75.9738 -81467.9162 683.5819 0.0000 0.0000 24425.2879 -36926.2832 310.3997 -61351.5710 -36749.4013 311.1601 -8.5899 -17.7418 349519.8457 16.5084 17.1982 LDB: ============= START OF LOAD BALANCING ============== 101266 LDB: ============== END OF LOAD BALANCING =============== 101266 LDB: =============== DONE WITH MIGRATION ================ 101266 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101266 LDB: Largest compute 454 load 0.049778 is 15.1% of average load 0.329095 LDB: Average compute 0.011281 is 3.4% of average load 0.329095 LDB: TIME 101266 LOAD: AVG 0.329095 MAX 0.35804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101266 LOAD: AVG 0.329095 MAX 0.35804 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101266 LOAD: AVG 0.329095 MAX 0.346974 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101266 LDB: =============== DONE WITH MIGRATION ================ 101266 Info: useSync: 1 useProxySync: 0 PRESSURE: 49609000 289.423 159.818 316.516 159.818 -260.848 -23.8344 316.516 -23.8344 391.776 GPRESSURE: 49609000 213.68 3.66738 366.294 139.28 -19.0863 -119.544 247.022 13.2312 230.495 PRESSAVG: 49609000 66.0473 -18.1376 52.0411 -18.1376 -60.1549 -25.4521 52.0411 -25.4521 26.2934 GPRESSAVG: 49609000 67.5081 -19.3398 51.0684 -18.5383 -59.99 -24.6698 51.742 -24.5053 23.9931 TIMING: 49609000 CPU: 101264, 0.00928939/step Wall: 101264, 0.00928938/step, 1.00893 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49609000 1898.4557 10336.6940 6886.8625 85.2113 -81546.0717 594.7232 0.0000 0.0000 24465.8532 -37278.2718 310.9152 -61744.1251 -37093.0661 309.0713 140.1173 141.6962 348587.5985 10.7286 10.5037 PRESSURE: 49609500 21.1642 206.82 497.645 206.82 -394.607 -533.57 497.645 -533.57 732.251 GPRESSURE: 49609500 41.661 149.588 432.101 278 -500.916 -463.131 298.375 -454.376 752.011 PRESSAVG: 49609500 83.4684 34.007 81.5476 34.007 17.576 -20.0421 81.5476 -20.0421 27.6567 GPRESSAVG: 49609500 84.3766 34.3938 82.9779 32.7541 16.2884 -21.1885 79.2371 -21.7066 28.0571 TIMING: 49609500 CPU: 101269, 0.00929015/step Wall: 101269, 0.00929015/step, 1.00772 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49609500 1936.3363 10568.2132 6864.9425 88.4047 -81410.6481 689.5058 0.0000 0.0000 24392.1566 -36871.0890 309.9787 -61263.2457 -36696.0251 310.7634 119.6028 97.5851 350296.0584 42.9004 42.9074 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 104.458 158.867 -130.904 158.867 -568.287 23.106 -130.904 23.106 140.175 GPRESSURE: 49610000 164.668 136.666 -78.6814 137.254 -629.214 37.2013 -90.9139 -116.961 196.749 PRESSAVG: 49610000 96.2973 -33.0142 24.6624 -33.0142 -69.0145 44.6259 24.6624 44.6259 13.3571 GPRESSAVG: 49610000 98.5073 -30.6952 24.5657 -35.5406 -68.4483 43.0512 24.1186 45.028 13.4696 TIMING: 49610000 CPU: 101274, 0.00923422/step Wall: 101274, 0.00923422/step, 1.00037 hours remaining, 3951.109375 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: 49610000 1925.3527 10478.7141 6865.4078 108.5147 -81266.1959 508.8480 0.0000 0.0000 24314.2992 -37065.0592 308.9893 -61379.3585 -36885.8227 311.0877 -107.8845 -89.2658 351437.2737 13.5466 14.5095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49610000 PRESSURE: 49610500 40.2853 5.86431 -24.6008 5.86431 -411.867 123.077 -24.6008 123.077 508.292 GPRESSURE: 49610500 53.886 62.0906 -20.375 62.3737 -316.888 133.517 -11.8819 32.8678 437.217 PRESSAVG: 49610500 98.2637 15.8871 10.6075 15.8871 -51.7627 41.923 10.6075 41.923 -8.12054 GPRESSAVG: 49610500 98.2423 15.5029 12.2465 18.4291 -50.2861 43.9903 11.2737 41.1035 -6.40981 TIMING: 49610500 CPU: 101278, 0.00923326/step Wall: 101278, 0.00923326/step, 0.998987 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49610500 1873.9055 10448.6509 6840.9135 79.1942 -81484.4683 641.4105 0.0000 0.0000 24494.2338 -37106.1598 311.2759 -61600.3936 -36931.4785 310.4096 45.5698 58.0720 349269.9572 12.7935 13.8488 LDB: ============= START OF LOAD BALANCING ============== 101281 LDB: ============== END OF LOAD BALANCING =============== 101281 LDB: =============== DONE WITH MIGRATION ================ 101281 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101281 LDB: Largest compute 454 load 0.046322 is 14.1% of average load 0.329047 LDB: Average compute 0.011282 is 3.4% of average load 0.329047 LDB: TIME 101281 LOAD: AVG 0.329047 MAX 0.356402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101281 LOAD: AVG 0.329047 MAX 0.356402 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101281 LOAD: AVG 0.329047 MAX 0.346898 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101281 LDB: =============== DONE WITH MIGRATION ================ 101281 Info: useSync: 1 useProxySync: 0 PRESSURE: 49611000 -676.41 154.46 -5.89471 154.46 -368.685 -106.282 -5.89471 -106.282 -333.819 GPRESSURE: 49611000 -646.642 238.804 -45.0901 123.701 -335.191 -125.018 -108.234 15.7175 -307.183 PRESSAVG: 49611000 -44.8141 18.456 6.1141 18.456 -10.0402 57.1253 6.1141 57.1253 -18.671 GPRESSAVG: 49611000 -44.0395 18.5513 5.48574 19.4965 -10.2265 56.8676 4.39715 58.3657 -18.8536 TIMING: 49611000 CPU: 101283, 0.00922883/step Wall: 101283, 0.00922883/step, 0.997226 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49611000 1878.3188 10457.5940 6918.9798 89.0291 -81612.7266 588.9421 0.0000 0.0000 24329.1818 -37350.6811 309.1784 -61679.8628 -37167.7897 309.9924 -459.6380 -429.6719 350605.1591 -24.5084 -24.3732 PRESSURE: 49611500 -733.12 73.2659 -108.592 73.2659 -337.007 -132.182 -108.592 -132.182 -580.589 GPRESSURE: 49611500 -535.701 151.124 -137.23 157.691 -559.059 -195.379 -30.89 49.2107 -565.996 PRESSAVG: 49611500 40.3492 40.0465 65.2354 40.0465 -47.6533 -14.3546 65.2354 -14.3546 -4.3589 GPRESSAVG: 49611500 39.4938 39.6917 65.7976 40.335 -48.5641 -15.5144 66.0529 -15.0311 -3.56126 TIMING: 49611500 CPU: 101287, 0.00921699/step Wall: 101287, 0.00921699/step, 0.994667 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49611500 1915.1800 10370.2690 6890.8239 91.0667 -81603.5164 593.3312 0.0000 0.0000 24473.0038 -37269.8418 311.0061 -61742.8455 -37094.6062 309.1938 -550.2386 -553.5853 349553.9539 -3.8877 -4.2105 PRESSURE: 49612000 211.947 -244.933 25.6414 -244.933 301.352 -199.2 25.6414 -199.2 347.522 GPRESSURE: 49612000 339.21 -276.222 91.6038 -328.644 388.327 -182.945 263.828 -132.444 237.156 PRESSAVG: 49612000 13.8179 5.14616 1.61739 5.14616 9.91923 -16.4718 1.61739 -16.4718 -9.31506 GPRESSAVG: 49612000 12.3879 2.67514 1.66489 6.74392 9.18367 -14.6446 -0.621335 -15.1019 -9.38523 TIMING: 49612000 CPU: 101292, 0.00918938/step Wall: 101292, 0.00918938/step, 0.990411 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49612000 1887.7282 10309.8179 6877.7848 89.4171 -81459.8358 691.1046 0.0000 0.0000 24324.7990 -37279.1843 309.1227 -61603.9832 -37093.8016 309.1839 286.9406 321.5642 349660.2627 4.8073 4.0621 LDB: ============= START OF LOAD BALANCING ============== 101295 LDB: ============== END OF LOAD BALANCING =============== 101295 LDB: =============== DONE WITH MIGRATION ================ 101295 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101296 LDB: Largest compute 454 load 0.043970 is 13.3% of average load 0.329842 LDB: Average compute 0.011266 is 3.4% of average load 0.329842 LDB: TIME 101296 LOAD: AVG 0.329842 MAX 0.35514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101296 LOAD: AVG 0.329842 MAX 0.35514 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101296 LOAD: AVG 0.329842 MAX 0.347306 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101296 LDB: =============== DONE WITH MIGRATION ================ 101296 Info: useSync: 1 useProxySync: 0 PRESSURE: 49612500 -181.921 -72.1422 -55.9141 -72.1422 68.9887 -339.046 -55.9141 -339.046 65.9652 GPRESSURE: 49612500 -167.721 -125.702 -177.589 -29.9481 79.5043 -257.054 -78.6275 -414.011 102.226 PRESSAVG: 49612500 1.65781 -37.4468 -18.5858 -37.4468 18.6907 -36.8038 -18.5858 -36.8038 -17.8453 GPRESSAVG: 49612500 1.12875 -37.5429 -16.8551 -39.1447 19.5589 -36.9868 -18.0956 -35.9175 -16.8957 TIMING: 49612500 CPU: 101297, 0.00928699/step Wall: 101297, 0.00928699/step, 0.999641 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49612500 1874.8790 10364.9264 6877.6465 79.7831 -81611.1284 675.5731 0.0000 0.0000 24429.1560 -37309.1643 310.4489 -61738.3203 -37123.6315 309.7102 -15.6557 4.6698 350873.4036 0.8344 1.2640 PRESSURE: 49613000 76.6159 -442.176 3.46184 -442.176 -373.47 -12.0475 3.46184 -12.0475 -84.9061 GPRESSURE: 49613000 144.194 -163.46 127.26 -425.953 -450.012 -23.1627 84.0998 -114.931 -7.31701 PRESSAVG: 49613000 17.3622 -27.7827 7.65325 -27.7827 52.0555 15.3292 7.65325 15.3292 -34.1691 GPRESSAVG: 49613000 18.4716 -26.3985 5.81215 -26.1575 52.7685 16.6928 9.31247 15.4864 -34.7875 TIMING: 49613000 CPU: 101301, 0.0092377/step Wall: 101301, 0.0092377/step, 0.993052 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49613000 1907.0606 10411.4156 6902.6235 88.8171 -81140.9545 470.8303 0.0000 0.0000 24360.9025 -36999.3049 309.5815 -61360.2074 -36826.3223 310.0310 -127.2534 -104.3785 350022.2377 11.7495 12.1509 PRESSURE: 49613500 68.947 -350.3 296.14 -350.3 100.453 111.235 296.14 111.235 -258.238 GPRESSURE: 49613500 21.7999 -268.751 267.078 -313.632 130.663 112.469 70.4461 65.9347 -144.143 PRESSAVG: 49613500 35.5288 -54.4628 20.7616 -54.4628 -50.4344 -21.4144 20.7616 -21.4144 -6.53378 GPRESSAVG: 49613500 36.7839 -54.6273 21.8253 -54.0887 -49.0571 -23.6612 20.2004 -21.139 -8.39645 TIMING: 49613500 CPU: 101306, 0.00925209/step Wall: 101306, 0.00925209/step, 0.993315 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49613500 1896.3711 10488.5145 6845.2736 86.5167 -81339.3959 573.9940 0.0000 0.0000 24195.5878 -37253.1382 307.4807 -61448.7259 -37087.2821 310.0804 -29.6125 2.7734 350152.2693 -7.1465 -6.8899 LDB: ============= START OF LOAD BALANCING ============== 101310 LDB: ============== END OF LOAD BALANCING =============== 101310 LDB: =============== DONE WITH MIGRATION ================ 101310 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101311 LDB: Largest compute 454 load 0.045648 is 13.9% of average load 0.328267 LDB: Average compute 0.011250 is 3.4% of average load 0.328267 LDB: TIME 101311 LOAD: AVG 0.328267 MAX 0.350572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101311 LOAD: AVG 0.328267 MAX 0.350572 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101311 LOAD: AVG 0.328267 MAX 0.346044 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101311 LDB: =============== DONE WITH MIGRATION ================ 101311 Info: useSync: 1 useProxySync: 0 PRESSURE: 49614000 -312.327 42.0594 -2.24267 42.0594 -405.214 50.892 -2.24267 50.892 89.3059 GPRESSURE: 49614000 -218.32 -17.815 29.6137 -80.2376 -484.26 -47.1543 -66.6368 -214.216 142.632 PRESSAVG: 49614000 1.48284 -46.0731 30.1243 -46.0731 18.7583 -38.2016 30.1243 -38.2016 11.3371 GPRESSAVG: 49614000 0.580421 -45.2936 26.6781 -47.1355 17.1965 -40.1241 31.9871 -39.1311 11.9934 TIMING: 49614000 CPU: 101310, 0.00926437/step Wall: 101310, 0.00926437/step, 0.993347 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49614000 1871.4204 10496.5770 6838.9911 90.6150 -81264.8301 446.9202 0.0000 0.0000 24238.9523 -37281.3541 308.0318 -61520.3064 -37105.0754 309.7413 -209.4116 -186.6496 349632.1822 10.5261 9.9234 PRESSURE: 49614500 -174.554 -108.135 72.6757 -108.135 -336.172 113.47 72.6757 113.47 358.754 GPRESSURE: 49614500 -207.222 -238.123 3.91965 -67.4556 -306.659 -45.9922 -49.6201 120.386 425.522 PRESSAVG: 49614500 -12.1048 -39.4541 -11.3727 -39.4541 86.629 -3.28224 -11.3727 -3.28224 -37.5563 GPRESSAVG: 49614500 -11.0546 -37.9445 -12.0439 -38.5002 87.4218 -3.33097 -11.5282 -3.46242 -39.4286 TIMING: 49614500 CPU: 101315, 0.00930112/step Wall: 101315, 0.00930112/step, 0.995995 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49614500 1866.2232 10379.5731 6859.4878 95.1114 -81336.4615 524.1784 0.0000 0.0000 24297.7864 -37314.1011 308.7794 -61611.8875 -37130.7724 310.0844 -50.6573 -29.4530 348813.2600 12.3226 12.3129 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 -256.515 26.1488 228.876 26.1488 -318.028 219.689 228.876 219.689 157.624 GPRESSURE: 49615000 -213.767 40.7168 106.349 176.627 -192.952 272.969 186.175 204.9 63.361 PRESSAVG: 49615000 102.751 -15.5083 -29.0067 -15.5083 -37.724 4.27798 -29.0067 4.27798 2.08091 GPRESSAVG: 49615000 102.115 -14.8457 -26.8078 -15.2449 -36.1917 4.39956 -30.5979 3.86961 1.01664 TIMING: 49615000 CPU: 101320, 0.00924952/step Wall: 101320, 0.00924952/step, 0.989185 hours remaining, 3951.109375 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: 49615000 1927.1090 10539.1601 6875.1402 92.9860 -81362.4889 695.6826 0.0000 0.0000 24342.4660 -36889.9449 309.3472 -61232.4109 -36717.5675 309.4963 -138.9728 -114.4525 350296.1162 22.3693 22.3134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49615000 LDB: ============= START OF LOAD BALANCING ============== 101325 LDB: ============== END OF LOAD BALANCING =============== 101325 LDB: =============== DONE WITH MIGRATION ================ 101325 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101325 LDB: Largest compute 454 load 0.042706 is 13.0% of average load 0.327996 LDB: Average compute 0.011241 is 3.4% of average load 0.327996 LDB: TIME 101325 LOAD: AVG 0.327996 MAX 0.352032 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101325 LOAD: AVG 0.327996 MAX 0.352032 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101325 LOAD: AVG 0.327996 MAX 0.345762 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101325 LDB: =============== DONE WITH MIGRATION ================ 101325 Info: useSync: 1 useProxySync: 0 PRESSURE: 49615500 -271.221 -33.0464 266.285 -33.0464 320.231 -70.002 266.285 -70.002 -88.557 GPRESSURE: 49615500 -251.858 122.123 283.996 13.1464 231.966 -91.6441 303.92 -111.487 87.7304 PRESSAVG: 49615500 89.7449 28.9072 -21.5291 28.9072 -42.311 53.5275 -21.5291 53.5275 -5.39106 GPRESSAVG: 49615500 88.3984 27.2755 -21.2937 27.4365 -41.643 52.8795 -22.1408 53.5537 -3.24552 TIMING: 49615500 CPU: 101324, 0.00927219/step Wall: 101324, 0.00927219/step, 0.990321 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49615500 1893.5954 10538.8137 6883.0139 80.3261 -81222.4496 606.8733 0.0000 0.0000 24548.4982 -36671.3291 311.9655 -61219.8272 -36499.3236 312.0736 -13.1824 22.6130 350820.1460 14.0143 14.5033 PRESSURE: 49616000 33.8223 58.6065 305.502 58.6065 -14.8244 313.863 305.502 313.863 -246.734 GPRESSURE: 49616000 139.875 111.923 399.784 -113.816 -24.2784 151.017 464.065 338.498 -233.116 PRESSAVG: 49616000 9.83409 23.1132 -14.5591 23.1132 16.9257 67.3405 -14.5591 67.3405 12.0567 GPRESSAVG: 49616000 8.61692 21.2216 -14.156 22.6487 16.2754 66.665 -13.7852 67.2958 11.903 TIMING: 49616000 CPU: 101329, 0.00920692/step Wall: 101329, 0.00920692/step, 0.982071 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49616000 1943.7037 10416.9934 6845.1382 93.3531 -81574.9594 620.2266 0.0000 0.0000 24493.4930 -37162.0515 311.2665 -61655.5445 -36990.0195 311.3225 -75.9121 -39.1731 349769.4281 12.9388 12.2651 PRESSURE: 49616500 201.658 -38.3412 406.681 -38.3412 194.639 274.285 406.681 274.285 167.866 GPRESSURE: 49616500 323.416 -80.9012 411.825 -103.466 19.3595 226.545 181.256 284.756 235.043 PRESSAVG: 49616500 -16.4104 56.9665 -34.4033 56.9665 22.8579 21.206 -34.4033 21.206 -20.6959 GPRESSAVG: 49616500 -16.5674 57.9454 -33.4258 54.5069 20.0291 22.0199 -35.3155 20.3012 -20.4686 TIMING: 49616500 CPU: 101334, 0.00921449/step Wall: 101334, 0.00921449/step, 0.981599 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49616500 1854.2605 10483.5887 6823.2491 78.3016 -81533.5870 767.3681 0.0000 0.0000 24521.3431 -37005.4759 311.6204 -61526.8190 -36822.7035 310.5837 188.0547 192.6060 351098.9949 -4.7494 -5.6690 LDB: ============= START OF LOAD BALANCING ============== 101340 LDB: ============== END OF LOAD BALANCING =============== 101340 LDB: =============== DONE WITH MIGRATION ================ 101340 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101340 LDB: Largest compute 454 load 0.044398 is 13.5% of average load 0.328694 LDB: Average compute 0.011229 is 3.4% of average load 0.328694 LDB: TIME 101340 LOAD: AVG 0.328694 MAX 0.355247 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101340 LOAD: AVG 0.328694 MAX 0.355247 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101340 LOAD: AVG 0.328694 MAX 0.346394 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101340 LDB: =============== DONE WITH MIGRATION ================ 101340 Info: useSync: 1 useProxySync: 0 PRESSURE: 49617000 -510.518 11.741 53.7676 11.741 4.59278 -394.802 53.7676 -394.802 321.143 GPRESSURE: 49617000 -486.515 -160.093 82.6222 187.903 47.9278 -434.365 90.3121 -457.615 314.025 PRESSAVG: 49617000 -48.5337 53.3731 10.4241 53.3731 31.3155 14.1418 10.4241 14.1418 -0.322373 GPRESSAVG: 49617000 -48.5432 53.1822 11.9099 54.5732 30.5752 14.2452 11.6595 15.3453 -0.307562 TIMING: 49617000 CPU: 101338, 0.00921078/step Wall: 101338, 0.00921078/step, 0.979925 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49617000 1898.9041 10300.3256 6830.2724 97.2848 -81378.7333 617.9656 0.0000 0.0000 24539.7979 -37094.1831 311.8549 -61633.9810 -36911.7464 311.3589 -61.5942 -41.5209 350159.1483 -5.8469 -6.0919 PRESSURE: 49617500 -594.862 -36.9548 139.552 -36.9548 -468.482 -163.969 139.552 -163.969 -116.327 GPRESSURE: 49617500 -585.048 0.0882502 167.879 51.4693 -453.368 -164.413 28.9322 -278.787 -58.637 PRESSAVG: 49617500 -53.125 39.1765 11.1349 39.1765 66.7568 -17.7326 11.1349 -17.7326 -33.068 GPRESSAVG: 49617500 -54.1078 37.5833 9.50533 40.7901 66.3195 -19.4347 12.6874 -18.0732 -32.636 TIMING: 49617500 CPU: 101343, 0.00924659/step Wall: 101343, 0.00924659/step, 0.98245 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49617500 1849.5388 10360.4910 6932.7745 100.3387 -81270.6144 445.8583 0.0000 0.0000 24530.3493 -37051.2638 311.7349 -61581.6131 -36867.7212 310.8232 -393.2234 -365.6845 350315.8013 -6.4787 -6.8081 PRESSURE: 49618000 268.802 -39.8442 -21.8743 -39.8442 173.498 22.7989 -21.8743 22.7989 -304.649 GPRESSURE: 49618000 401.767 174.92 13.1292 -33.5083 70.4415 77.7273 38.3529 31.7645 -254.134 PRESSAVG: 49618000 -23.805 25.0319 0.778573 25.0319 44.6286 16.6093 0.778573 16.6093 -16.2009 GPRESSAVG: 49618000 -25.3098 28.1004 0.196367 26.0997 46.2465 17.4803 1.87821 16.6018 -16.4302 TIMING: 49618000 CPU: 101347, 0.00926702/step Wall: 101347, 0.00926702/step, 0.983334 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49618000 1888.6152 10435.9618 6870.4145 102.1479 -81675.8240 708.9022 0.0000 0.0000 24392.1407 -37277.6417 309.9785 -61669.7824 -37097.3966 309.6769 45.8838 72.6913 349845.8669 1.5409 1.5022 PRESSURE: 49618500 -165.829 376.523 -113.629 376.523 110.687 124.902 -113.629 124.902 11.9443 GPRESSURE: 49618500 -294.498 351.933 -61.4388 300.094 387.285 6.52113 -248.32 252.131 -32.1393 PRESSAVG: 49618500 -23.0653 3.22046 31.2235 3.22046 -41.5352 51.8702 31.2235 51.8702 8.87056 GPRESSAVG: 49618500 -24.0697 3.05554 30.5492 3.53623 -41.721 50.7973 29.0334 53.061 9.53498 TIMING: 49618500 CPU: 101352, 0.00920701/step Wall: 101352, 0.00920701/step, 0.975687 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49618500 1899.5848 10400.3252 6909.7273 92.8327 -81592.4512 726.3774 0.0000 0.0000 24384.7881 -37178.8157 309.8851 -61563.6038 -37008.6004 309.4996 -14.3992 20.2160 350442.8627 -18.5767 -18.7519 LDB: ============= START OF LOAD BALANCING ============== 101355 LDB: ============== END OF LOAD BALANCING =============== 101355 LDB: =============== DONE WITH MIGRATION ================ 101355 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101355 LDB: Largest compute 454 load 0.045742 is 14.0% of average load 0.327838 LDB: Average compute 0.011211 is 3.4% of average load 0.327838 LDB: TIME 101355 LOAD: AVG 0.327838 MAX 0.357913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101355 LOAD: AVG 0.327838 MAX 0.357913 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101355 LOAD: AVG 0.327838 MAX 0.344917 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101355 LDB: =============== DONE WITH MIGRATION ================ 101355 Info: useSync: 1 useProxySync: 0 PRESSURE: 49619000 136.703 105.691 -435.018 105.691 -45.7145 -55.242 -435.018 -55.242 -62.6897 GPRESSURE: 49619000 80.6156 85.2527 -471.68 92.6559 20.3336 -124.833 -84.8178 -147.414 13.7276 PRESSAVG: 49619000 -1.59745 49.4639 19.4959 49.4639 -3.81179 -20.754 19.4959 -20.754 -22.2938 GPRESSAVG: 49619000 -3.53112 50.8825 19.9557 49.6638 -4.07576 -20.3922 21.3058 -22.7727 -23.9287 TIMING: 49619000 CPU: 101357, 0.00923071/step Wall: 101357, 0.00923071/step, 0.976917 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49619000 1897.9318 10377.0119 6887.9233 87.3408 -81171.9577 505.6824 0.0000 0.0000 24244.9528 -37171.1146 308.1080 -61416.0675 -36999.8110 309.6063 9.4331 38.2256 351296.7019 -9.2343 -10.5119 PRESSURE: 49619500 -463.958 -379.521 37.6529 -379.521 -42.0385 155.922 37.6529 155.922 -297.013 GPRESSURE: 49619500 -508.982 -304.958 -56.9213 -104.294 14.0756 84.644 80.46 94.4238 -276.23 PRESSAVG: 49619500 -8.99582 -9.56917 63.8513 -9.56917 117.083 -13.172 63.8513 -13.172 18.1029 GPRESSAVG: 49619500 -9.5383 -9.51976 61.3541 -9.63479 118.365 -14.9917 63.7906 -13.0397 17.0919 TIMING: 49619500 CPU: 101361, 0.00927563/step Wall: 101361, 0.00927563/step, 0.980383 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49619500 1906.8474 10449.4765 6932.0960 91.7787 -81287.0821 563.1621 0.0000 0.0000 24338.5810 -37005.1403 309.2979 -61343.7214 -36832.4317 310.1454 -267.6697 -257.0454 350028.9025 42.0633 41.9727 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 38.25 -113.313 196.523 -113.313 -473.13 248.524 196.523 248.524 180.799 GPRESSURE: 49620000 64.3759 -184.409 114.106 -112.564 -413.572 320.702 430.113 155.954 106.074 PRESSAVG: 49620000 -68.3821 11.3744 17.8233 11.3744 -3.08777 -9.81126 17.8233 -9.81126 15.1946 GPRESSAVG: 49620000 -66.0982 12.2183 17.1462 10.2599 -2.8358 -8.1083 18.0124 -9.15075 16.3661 TIMING: 49620000 CPU: 101366, 0.00922155/step Wall: 101366, 0.00922155/step, 0.973386 hours remaining, 3951.109375 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: 49620000 1957.6987 10529.5090 6836.2007 85.6302 -81199.9125 518.3336 0.0000 0.0000 24360.7231 -36911.8171 309.5792 -61272.5402 -36742.7542 310.9209 -84.6936 -81.0407 352605.1454 -18.7584 -17.5226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49620000 LDB: ============= START OF LOAD BALANCING ============== 101369 LDB: ============== END OF LOAD BALANCING =============== 101369 LDB: =============== DONE WITH MIGRATION ================ 101369 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101370 LDB: Largest compute 454 load 0.046254 is 14.1% of average load 0.328268 LDB: Average compute 0.011206 is 3.4% of average load 0.328268 LDB: TIME 101370 LOAD: AVG 0.328268 MAX 0.350988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101370 LOAD: AVG 0.328268 MAX 0.350988 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101370 LOAD: AVG 0.328268 MAX 0.346116 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101370 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101370 PRESSURE: 49620500 56.3438 -247.982 184.105 -247.982 26.5165 -75.7374 184.105 -75.7374 150.026 GPRESSURE: 49620500 -83.1362 -365.064 211.486 -234.675 199.442 -41.5872 134.418 58.6132 159.258 PRESSAVG: 49620500 -62.0748 -44.2789 83.9527 -44.2789 29.3146 -31.0718 83.9527 -31.0718 -24.7021 GPRESSAVG: 49620500 -64.5379 -45.1555 86.5256 -43.6511 29.9052 -28.2109 82.3515 -31.0773 -22.481 TIMING: 49620500 CPU: 101371, 0.00928359/step Wall: 101371, 0.00928359/step, 0.978645 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49620500 1904.0885 10503.0657 6873.9322 91.2640 -81311.3277 566.4127 0.0000 0.0000 24436.0208 -36936.5438 310.5361 -61372.5646 -36747.1705 310.2025 77.6289 91.8546 351094.5926 -19.1541 -19.0379 PRESSURE: 49621000 -114.914 107.511 162.136 107.511 -238.616 182.579 162.136 182.579 -301.415 GPRESSURE: 49621000 -52.9687 103.236 109.341 87.555 -195.528 231.383 -12.4259 270.051 -311.477 PRESSAVG: 49621000 -12.9462 10.9946 5.37767 10.9946 -4.02214 13.4526 5.37767 13.4526 -1.50768 GPRESSAVG: 49621000 -12.7586 12.9813 5.56803 8.74868 -2.98011 13.2492 3.49152 14.1698 -2.05587 TIMING: 49621000 CPU: 101375, 0.00920323/step Wall: 101375, 0.00920323/step, 0.968896 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49621000 1934.6986 10351.9354 6843.3568 81.3144 -81281.1001 603.9007 0.0000 0.0000 24570.7046 -36895.1897 312.2477 -61465.8943 -36719.5520 311.6414 -218.3149 -186.6580 350747.0120 -6.1587 -5.9315 PRESSURE: 49621500 -26.6987 43.0842 -9.58649 43.0842 376.992 -273.895 -9.58649 -273.895 -138.435 GPRESSURE: 49621500 134.048 30.3604 59.5819 36.3489 254.822 -251.232 -158.272 -271.291 -156.333 PRESSAVG: 49621500 42.5003 14.6952 0.712436 14.6952 -9.33817 21.5963 0.712436 21.5963 13.4087 GPRESSAVG: 49621500 43.8329 14.4291 -0.70657 14.8272 -9.90182 19.9172 0.57143 22.6801 13.0431 TIMING: 49621500 CPU: 101380, 0.00919273/step Wall: 101380, 0.00919272/step, 0.966513 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49621500 1870.6280 10446.8794 6860.8594 106.7249 -81255.6785 588.7258 0.0000 0.0000 24397.1615 -36984.6997 310.0423 -61381.8612 -36800.4388 310.7477 70.6194 77.5126 350567.6511 15.5236 15.6581 LDB: ============= START OF LOAD BALANCING ============== 101384 LDB: ============== END OF LOAD BALANCING =============== 101384 LDB: =============== DONE WITH MIGRATION ================ 101384 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101384 LDB: Largest compute 454 load 0.048018 is 14.6% of average load 0.328234 LDB: Average compute 0.011219 is 3.4% of average load 0.328234 LDB: TIME 101384 LOAD: AVG 0.328234 MAX 0.349832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101384 LOAD: AVG 0.328234 MAX 0.349832 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101384 LOAD: AVG 0.328234 MAX 0.345566 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101384 LDB: =============== DONE WITH MIGRATION ================ 101384 Info: useSync: 1 useProxySync: 0 PRESSURE: 49622000 165.927 92.4189 -37.7911 92.4189 266.927 153.945 -37.7911 153.945 495.918 GPRESSURE: 49622000 148.685 151.781 124.265 36.3693 398.665 -8.55969 -191.457 218.076 462.917 PRESSAVG: 49622000 -36.9045 -23.1451 24.4742 -23.1451 2.01035 -16.4826 24.4742 -16.4826 10.9722 GPRESSAVG: 49622000 -36.9047 -22.6003 27.1153 -23.7426 2.22767 -15.4664 22.67 -16.7357 10.1594 TIMING: 49622000 CPU: 101384, 0.00930461/step Wall: 101384, 0.00930461/step, 0.976984 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49622000 1894.0978 10525.3348 6834.5692 95.7151 -81389.7124 687.3836 0.0000 0.0000 24499.1387 -36853.4732 311.3382 -61352.6119 -36675.5032 310.4619 309.5905 336.7557 350898.6957 -7.9740 -8.1725 PRESSURE: 49622500 299.253 -13.5019 -31.1753 -13.5019 -129.387 403.705 -31.1753 403.705 -363.378 GPRESSURE: 49622500 370.061 -47.5163 -47.8791 -43.704 -133.868 347.642 -151.486 362.131 -398.11 PRESSAVG: 49622500 2.83724 -22.8437 32.5339 -22.8437 33.3723 24.4632 32.5339 24.4632 -17.6094 GPRESSAVG: 49622500 1.80247 -22.195 32.1628 -19.7766 32.7885 23.5415 32.6968 24.56 -19.6637 TIMING: 49622500 CPU: 101389, 0.00922617/step Wall: 101389, 0.00922617/step, 0.967467 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49622500 1937.7701 10510.0054 6838.9822 82.9496 -80979.6517 341.4236 0.0000 0.0000 24560.6552 -36707.8656 312.1200 -61268.5209 -36531.5632 311.6256 -64.5042 -53.9722 349701.4269 6.2001 4.9758 PRESSURE: 49623000 141.508 -68.8791 -140.39 -68.8791 56.0832 -175.33 -140.39 -175.33 246.038 GPRESSURE: 49623000 158.604 119.579 -182.168 29.0418 107.932 -84.3892 -223.99 -104.235 275.99 PRESSAVG: 49623000 36.6844 -3.47544 -22.957 -3.47544 -64.8939 -39.3373 -22.957 -39.3373 10.7508 GPRESSAVG: 49623000 37.0099 -2.52454 -23.4828 -5.15736 -65.084 -39.7339 -21.3771 -39.8282 10.6977 TIMING: 49623000 CPU: 101394, 0.0092818/step Wall: 101394, 0.0092818/step, 0.972011 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49623000 1879.3919 10528.5474 6922.9351 88.0516 -81209.2254 554.7443 0.0000 0.0000 24541.1911 -36694.3640 311.8727 -61235.5551 -36526.7229 311.4192 147.8765 180.8416 350057.2606 -5.8196 -5.7921 LDB: ============= START OF LOAD BALANCING ============== 101399 LDB: ============== END OF LOAD BALANCING =============== 101399 LDB: =============== DONE WITH MIGRATION ================ 101399 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101399 LDB: Largest compute 3083 load 0.045269 is 13.8% of average load 0.328537 LDB: Average compute 0.011244 is 3.4% of average load 0.328537 LDB: TIME 101399 LOAD: AVG 0.328537 MAX 0.356102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101399 LOAD: AVG 0.328537 MAX 0.356102 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101399 LOAD: AVG 0.328537 MAX 0.346021 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101399 LDB: =============== DONE WITH MIGRATION ================ 101399 Info: useSync: 1 useProxySync: 0 PRESSURE: 49623500 963.457 148.812 -97.7749 148.812 -339.15 -416.053 -97.7749 -416.053 93.1333 GPRESSURE: 49623500 890.255 197.572 -162.37 69.5191 -240.492 -405.661 -148.178 -381.177 120.085 PRESSAVG: 49623500 6.4262 -67.2243 -46.9803 -67.2243 8.42104 -0.0157423 -46.9803 -0.0157423 16.2246 GPRESSAVG: 49623500 5.32967 -68.1772 -47.0335 -66.4026 7.86113 1.66818 -48.8383 -1.16217 16.0031 TIMING: 49623500 CPU: 101398, 0.00933645/step Wall: 101398, 0.00933645/step, 0.976437 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49623500 1937.8350 10429.5249 6900.5378 84.5740 -81413.8605 647.8949 0.0000 0.0000 24445.8446 -36967.6492 310.6610 -61413.4938 -36798.8648 310.8932 239.1466 256.6162 350988.8513 10.3573 9.7313 PRESSURE: 49624000 -380.446 -54.4339 159.785 -54.4339 423.348 -409.702 159.785 -409.702 354.761 GPRESSURE: 49624000 -195.999 6.30686 82.0372 -215.406 360.924 -352.817 164.347 -414.054 329.501 PRESSAVG: 49624000 15.2944 -61.4009 -7.97211 -61.4009 7.67804 -35.3313 -7.97211 -35.3313 24.0466 GPRESSAVG: 49624000 16.698 -61.3989 -9.02965 -59.0423 7.75538 -34.2691 -5.91584 -35.2149 23.6599 TIMING: 49624000 CPU: 101403, 0.00922562/step Wall: 101403, 0.00922562/step, 0.963564 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49624000 1896.4972 10555.9482 6838.5836 92.0119 -81500.4407 615.4919 0.0000 0.0000 24447.3440 -37054.5639 310.6800 -61501.9079 -36874.1292 310.6658 132.5540 164.8086 349459.8579 15.6730 16.0378 PRESSURE: 49624500 -583.631 138.65 -109.579 138.65 -142.777 204.851 -109.579 204.851 182.771 GPRESSURE: 49624500 -533.218 131.729 -112.5 135.81 -149.414 146.384 87.5867 174.709 221.655 PRESSAVG: 49624500 86.4239 10.7743 -14.4938 10.7743 -61.1963 -2.55705 -14.4938 -2.55705 7.08775 GPRESSAVG: 49624500 87.9235 10.6999 -14.9386 10.1785 -59.9019 -3.74453 -14.3158 -1.15965 7.70641 TIMING: 49624500 CPU: 101408, 0.00929444/step Wall: 101408, 0.00929444/step, 0.969462 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49624500 1907.6896 10535.2338 6836.6269 86.1073 -81192.5100 470.6163 0.0000 0.0000 24504.4527 -36851.7834 311.4058 -61356.2361 -36677.7529 311.3299 -181.2123 -153.6591 351217.3282 10.7718 11.9094 LDB: ============= START OF LOAD BALANCING ============== 101414 LDB: ============== END OF LOAD BALANCING =============== 101414 LDB: =============== DONE WITH MIGRATION ================ 101414 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101414 LDB: Largest compute 3084 load 0.049110 is 15.0% of average load 0.328096 LDB: Average compute 0.011214 is 3.4% of average load 0.328096 LDB: TIME 101414 LOAD: AVG 0.328096 MAX 0.360644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101414 LOAD: AVG 0.328096 MAX 0.360644 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101414 LOAD: AVG 0.328096 MAX 0.345659 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101414 LDB: =============== DONE WITH MIGRATION ================ 101414 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49625000 WRITING COORDINATES TO RESTART FILE AT STEP 49625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49625000 -281.257 -68.8858 443.435 -68.8858 -327.342 43.9496 443.435 43.9496 28.6435 GPRESSURE: 49625000 -162.985 -0.156476 354.22 -67.1404 -239.338 -100.519 528.513 63.1889 -46.0829 PRESSAVG: 49625000 41.594 -34.8418 58.9883 -34.8418 19.5373 -64.6112 58.9883 -64.6112 -13.4919 GPRESSAVG: 49625000 40.2902 -34.6154 58.3083 -34.1797 21.0556 -66.5721 58.5618 -65.22 -12.9903 TIMING: 49625000 CPU: 101412, 0.00935522/step Wall: 101412, 0.00935522/step, 0.974502 hours remaining, 3951.109375 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: 49625000 1887.6183 10387.1226 6841.6954 87.1905 -81312.4957 701.7076 0.0000 0.0000 24624.1775 -36782.9838 312.9273 -61407.1613 -36608.7700 312.2513 -193.3185 -149.4686 350471.6341 15.8798 16.1185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49625000 PRESSURE: 49625500 40.8873 226.434 192.545 226.434 125.906 207.995 192.545 207.995 323.934 GPRESSURE: 49625500 -2.42218 352.548 193.053 230.867 123.63 160.984 146.608 68.9367 404.133 PRESSAVG: 49625500 61.4948 -65.0806 2.07557 -65.0806 -0.854949 58.3683 2.07557 58.3683 11.6017 GPRESSAVG: 49625500 60.689 -64.7942 3.20044 -65.8587 0.275388 56.7234 1.39157 58.9871 9.71647 TIMING: 49625500 CPU: 101417, 0.00920282/step Wall: 101417, 0.00920282/step, 0.957349 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49625500 1988.8543 10474.3925 6863.8280 83.3029 -81250.2127 515.4003 0.0000 0.0000 24388.6053 -36935.8294 309.9336 -61324.4347 -36765.7942 311.1119 163.5758 175.1137 348359.8214 24.0805 23.5603 PRESSURE: 49626000 -479.158 41.6528 165.91 41.6528 17.3716 54.0757 165.91 54.0757 61.4102 GPRESSURE: 49626000 -512.392 -29.5706 248.007 -32.8756 -32.8033 -59.2979 13.8434 82.2909 122.246 PRESSAVG: 49626000 22.6491 -15.9896 50.7015 -15.9896 60.7425 0.0407938 50.7015 0.0407938 -1.59398 GPRESSAVG: 49626000 20.6295 -17.29 49.7216 -15.5795 60.2741 1.73391 49.0793 -0.395332 -1.33886 TIMING: 49626000 CPU: 101422, 0.00925367/step Wall: 101422, 0.00925366/step, 0.961353 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49626000 1860.7187 10414.1273 6836.7825 89.0813 -81455.0260 481.8901 0.0000 0.0000 24423.3214 -37349.1046 310.3747 -61772.4261 -37169.3631 310.4645 -133.4586 -140.9830 348540.3115 27.2659 26.5216 PRESSURE: 49626500 -376.902 -11.7362 201.204 -11.7362 86.4543 28.3674 201.204 28.3674 -45.9262 GPRESSURE: 49626500 -419.846 -116.313 215.488 80.437 33.5263 -16.6965 128.108 52.4895 84.4417 PRESSAVG: 49626500 -41.9778 -20.7478 -33.3398 -20.7478 30.2446 16.0279 -33.3398 16.0279 -13.7249 GPRESSAVG: 49626500 -43.8449 -20.3833 -34.1132 -17.9012 30.6574 16.3437 -32.537 15.8701 -12.8201 TIMING: 49626500 CPU: 101426, 0.00927786/step Wall: 101426, 0.00927786/step, 0.962578 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49626500 1877.4424 10592.6317 6898.7569 82.7178 -81606.1258 575.8552 0.0000 0.0000 24362.5625 -37216.1594 309.6026 -61578.7219 -37040.5064 309.6774 -112.1246 -100.6259 349683.7972 -8.4860 -8.6692 LDB: ============= START OF LOAD BALANCING ============== 101429 LDB: ============== END OF LOAD BALANCING =============== 101429 LDB: =============== DONE WITH MIGRATION ================ 101429 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101429 LDB: Largest compute 3083 load 0.047234 is 14.3% of average load 0.329264 LDB: Average compute 0.011264 is 3.4% of average load 0.329264 LDB: TIME 101429 LOAD: AVG 0.329264 MAX 0.369828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101429 LOAD: AVG 0.329264 MAX 0.369828 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101429 LOAD: AVG 0.329264 MAX 0.346993 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101429 LDB: =============== DONE WITH MIGRATION ================ 101429 Info: useSync: 1 useProxySync: 0 PRESSURE: 49627000 -350.824 11.7403 58.2318 11.7403 -570.068 -7.47291 58.2318 -7.47291 282.38 GPRESSURE: 49627000 -319.601 88.0949 58.9961 -208.057 -430.641 -93.9892 120.349 -143.078 255.867 PRESSAVG: 49627000 -45.5842 33.0268 17.5895 33.0268 75.4593 48.405 17.5895 48.405 -2.78156 GPRESSAVG: 49627000 -43.6495 34.855 15.8133 31.6496 75.8263 48.3251 19.5856 50.387 -3.86058 TIMING: 49627000 CPU: 101431, 0.00928763/step Wall: 101431, 0.00928763/step, 0.962302 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49627000 1904.8870 10569.0282 6866.5611 83.5311 -81441.1261 623.3005 0.0000 0.0000 24414.5361 -36979.2820 310.2631 -61393.8181 -36805.4264 310.7966 -212.8378 -164.7914 349281.2340 9.0312 9.4387 PRESSURE: 49627500 -306.422 -44.8092 13.0906 -44.8092 -255.305 304.123 13.0906 304.123 223.409 GPRESSURE: 49627500 -265.989 -26.3806 34.4001 -207.222 -231.65 238.152 -1.68785 245.982 237.087 PRESSAVG: 49627500 30.0584 27.8299 -5.25558 27.8299 -23.721 8.97146 -5.25558 8.97146 -13.3557 GPRESSAVG: 49627500 32.1634 26.5356 -4.52985 25.7647 -24.2905 8.26492 -3.26855 9.77693 -11.4694 TIMING: 49627500 CPU: 101435, 0.00925239/step Wall: 101435, 0.00925239/step, 0.957365 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49627500 1901.5631 10486.5474 6819.8873 104.2744 -81501.6701 538.4364 0.0000 0.0000 24298.7131 -37352.2483 308.7912 -61650.9614 -37184.2151 310.2570 -112.7727 -86.8507 350471.7457 -2.3394 -1.1988 PRESSURE: 49628000 215.098 -277.682 -115.168 -277.682 -111.36 162.09 -115.168 162.09 -286.266 GPRESSURE: 49628000 221.793 -165.873 -51.3655 -349.77 -72.2842 120.536 -0.321579 -76.0885 -317.41 PRESSAVG: 49628000 -38.0029 -16.3398 -6.29581 -16.3398 -4.21099 18.3297 -6.29581 18.3297 2.97441 GPRESSAVG: 49628000 -39.109 -17.3029 -6.48613 -15.4624 -5.39437 19.1391 -5.62089 16.9072 4.31298 TIMING: 49628000 CPU: 101440, 0.009192/step Wall: 101440, 0.009192/step, 0.94984 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49628000 1953.8383 10442.3224 6814.1725 99.0763 -81583.1446 545.8652 0.0000 0.0000 24399.7883 -37328.0816 310.0757 -61727.8699 -37151.2150 309.5277 -60.8427 -55.9671 348922.7605 -13.0798 -13.3968 LDB: ============= START OF LOAD BALANCING ============== 101443 LDB: ============== END OF LOAD BALANCING =============== 101443 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101443 LDB: ============= START OF LOAD BALANCING ============== 101444 LDB: Largest compute 454 load 0.044892 is 13.6% of average load 0.329235 LDB: Average compute 0.011269 is 3.4% of average load 0.329235 LDB: TIME 101444 LOAD: AVG 0.329235 MAX 0.355515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101444 LOAD: AVG 0.329235 MAX 0.355515 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101444 LOAD: AVG 0.329235 MAX 0.346239 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101444 LDB: =============== DONE WITH MIGRATION ================ 101444 Info: useSync: 1 useProxySync: 0 PRESSURE: 49628500 -475.469 -37.8391 122.146 -37.8391 39.0505 258.953 122.146 258.953 50.5433 GPRESSURE: 49628500 -438.982 144.855 200.5 -212.423 16.8035 144.23 114.129 161.382 133.398 PRESSAVG: 49628500 3.32515 16.4054 51.3248 16.4054 25.0319 16.4025 51.3248 16.4025 -1.37874 GPRESSAVG: 49628500 2.74254 15.7809 49.357 16.0387 24.4737 14.5246 51.0931 18.1936 -2.28518 TIMING: 49628500 CPU: 101445, 0.00926086/step Wall: 101445, 0.00926085/step, 0.955669 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49628500 1913.6867 10491.3547 6884.3628 94.7712 -81550.2691 569.5829 0.0000 0.0000 24287.3094 -37309.2015 308.6463 -61596.5108 -37138.6054 310.0789 -128.6251 -96.2601 349716.6188 8.9928 8.3104 PRESSURE: 49629000 -790.745 234.071 -59.7956 234.071 -617.926 116.566 -59.7956 116.566 -439.872 GPRESSURE: 49629000 -733.828 225.4 -191.692 216.303 -470.093 213.021 76.5431 6.16915 -569.412 PRESSAVG: 49629000 -1.2713 -9.75371 29.5347 -9.75371 31.6453 60.1168 29.5347 60.1168 -12.9205 GPRESSAVG: 49629000 -1.56284 -8.58529 30.3156 -10.9753 31.7349 60.6203 30.5512 59.418 -11.9523 TIMING: 49629000 CPU: 101449, 0.00931035/step Wall: 101449, 0.00931035/step, 0.959483 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49629000 1980.8124 10497.5182 6845.4289 86.2925 -81552.9815 575.1703 0.0000 0.0000 24418.4186 -37149.3407 310.3124 -61567.7593 -36978.9171 309.0459 -616.1807 -591.1113 351016.3658 5.8179 6.0733 PRESSURE: 49629500 791.402 -84.5422 -223.757 -84.5422 61.8343 247.922 -223.757 247.922 343.024 GPRESSURE: 49629500 712.38 122.891 -95.8965 -183.031 165.295 278.213 -28.7771 164.502 318.765 PRESSAVG: 49629500 36.6981 -12.373 2.15111 -12.373 25.496 -27.1314 2.15111 -27.1314 18.279 GPRESSAVG: 49629500 37.4726 -13.821 1.94255 -9.73445 25.5016 -24.4643 2.228 -28.6255 17.3868 TIMING: 49629500 CPU: 101454, 0.00923966/step Wall: 101454, 0.00923966/step, 0.950915 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49629500 1837.2402 10468.2314 6853.9908 87.5578 -81451.5811 609.4687 0.0000 0.0000 24326.4663 -37268.6259 309.1439 -61595.0922 -37079.1254 310.0711 398.7535 398.8131 350438.6502 26.8244 26.7870 LDB: ============= START OF LOAD BALANCING ============== 101458 LDB: ============== END OF LOAD BALANCING =============== 101458 LDB: =============== DONE WITH MIGRATION ================ 101458 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101459 LDB: Largest compute 3084 load 0.044393 is 13.5% of average load 0.329002 LDB: Average compute 0.011233 is 3.4% of average load 0.329002 LDB: TIME 101459 LOAD: AVG 0.329002 MAX 0.352607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101459 LOAD: AVG 0.329002 MAX 0.352607 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101459 LOAD: AVG 0.329002 MAX 0.346688 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101459 LDB: =============== DONE WITH MIGRATION ================ 101459 Info: useSync: 1 useProxySync: 0 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 PRESSURE: 49630000 218.507 182.941 -296.767 182.941 -128.143 -88.5096 -296.767 -88.5096 -348.402 GPRESSURE: 49630000 173.997 94.1233 -229.187 248.749 -10.1463 -73.1956 -103.747 66.7188 -370.903 PRESSAVG: 49630000 44.9398 -42.0102 -12.0318 -42.0102 -36.5911 -12.7955 -12.0318 -12.7955 6.15469 GPRESSAVG: 49630000 43.9416 -41.3241 -11.5659 -42.4039 -37.0724 -14.1975 -10.5327 -14.037 6.95481 TIMING: 49630000 CPU: 101459, 0.00932743/step Wall: 101459, 0.00932743/step, 0.958653 hours remaining, 3951.109375 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: 49630000 1936.6135 10576.5216 6800.4009 88.8999 -81408.5103 602.4995 0.0000 0.0000 24495.1760 -36908.3990 311.2879 -61403.5750 -36738.6262 309.6913 -86.0126 -69.0175 348931.0315 4.8344 4.6080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49630000 PRESSURE: 49630500 180.265 -9.19165 -52.6809 -9.19165 100.426 -40.8879 -52.6809 -40.8879 563.959 GPRESSURE: 49630500 140.558 -37.1446 -167.404 152.72 115.198 -77.985 -27.5362 -83.2136 699.914 PRESSAVG: 49630500 -28.8525 -19.3939 -9.07757 -19.3939 -0.88166 -21.4844 -9.07757 -21.4844 11.9929 GPRESSAVG: 49630500 -27.8538 -18.238 -9.5671 -20.0917 -1.30153 -21.7258 -11.5917 -20.2018 11.7977 TIMING: 49630500 CPU: 101463, 0.00933364/step Wall: 101463, 0.00933364/step, 0.957995 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49630500 1946.5248 10464.2364 6817.8593 87.6773 -81471.1093 589.5581 0.0000 0.0000 24359.9263 -37205.3269 309.5691 -61565.2533 -37043.5663 310.4073 281.5499 318.5567 349033.6344 -5.9138 -5.7859 PRESSURE: 49631000 72.7333 103.074 -191.024 103.074 68.4995 -410.156 -191.024 -410.156 328.85 GPRESSURE: 49631000 0.586152 33.4045 -300.173 144.193 245.467 -527.185 -114.854 -145.544 313.249 PRESSAVG: 49631000 -34.994 17.461 -32.5166 17.461 0.0378546 -33.8221 -32.5166 -33.8221 10.4801 GPRESSAVG: 49631000 -37.6822 17.5602 -33.5367 17.5909 2.52118 -34.1419 -34.4779 -34.1085 10.9887 TIMING: 49631000 CPU: 101468, 0.00927988/step Wall: 101468, 0.00927988/step, 0.951187 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49631000 1873.5357 10313.0127 6818.9251 102.7904 -81538.1069 724.9079 0.0000 0.0000 24171.4116 -37533.5236 307.1734 -61704.9352 -37356.6622 308.7952 156.6943 186.4341 349599.2138 -8.1587 -8.0574 LDB: ============= START OF LOAD BALANCING ============== 101473 LDB: ============== END OF LOAD BALANCING =============== 101473 LDB: =============== DONE WITH MIGRATION ================ 101473 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101474 LDB: Largest compute 3084 load 0.044636 is 13.6% of average load 0.328906 LDB: Average compute 0.011261 is 3.4% of average load 0.328906 LDB: TIME 101474 LOAD: AVG 0.328906 MAX 0.363742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101474 LOAD: AVG 0.328906 MAX 0.363742 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101474 LOAD: AVG 0.328906 MAX 0.346538 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101474 LDB: =============== DONE WITH MIGRATION ================ 101474 Info: useSync: 1 useProxySync: 0 PRESSURE: 49631500 7.18775 307.281 480.597 307.281 9.78358 -316.242 480.597 -316.242 165.082 GPRESSURE: 49631500 129.227 185.515 504.46 395.205 -20.2295 -130.692 128.285 -61.3701 167.92 PRESSAVG: 49631500 56.6736 -14.5163 16.7419 -14.5163 -57.4873 27.6211 16.7419 27.6211 -7.85791 GPRESSAVG: 49631500 56.5034 -14.8122 16.4326 -14.2866 -55.5968 28.3015 17.0855 27.3867 -7.12994 TIMING: 49631500 CPU: 101473, 0.00929499/step Wall: 101473, 0.00929499/step, 0.951446 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49631500 1913.6945 10315.2021 6857.8220 85.8037 -81543.1966 741.8806 0.0000 0.0000 24324.1992 -37304.5946 309.1151 -61628.7938 -37126.3339 308.5173 60.6844 92.3056 349642.6741 -2.8906 -2.0744 PRESSURE: 49632000 332.393 -217.577 11.8932 -217.577 -97.3193 255.665 11.8932 255.665 -451.001 GPRESSURE: 49632000 269.018 -120.034 -68.9231 -17.0517 25.3925 250.935 280.017 228.826 -517.94 PRESSAVG: 49632000 66.8223 44.3901 35.342 44.3901 -17.1857 -16.4765 35.342 -16.4765 0.34297 GPRESSAVG: 49632000 65.5858 46.2541 35.8594 45.9249 -18.0868 -16.2395 36.3477 -18.846 -0.046612 TIMING: 49632000 CPU: 101477, 0.00926327/step Wall: 101477, 0.00926327/step, 0.946912 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49632000 1886.5530 10465.8137 6851.5722 86.6359 -81471.8043 732.4810 0.0000 0.0000 24221.2609 -37227.4876 307.8069 -61448.7485 -37056.2924 309.4850 -71.9759 -74.5099 350559.7725 16.6599 15.8175 PRESSURE: 49632500 522.233 -160.854 -49.7128 -160.854 -255.939 -21.1531 -49.7128 -21.1531 211.042 GPRESSURE: 49632500 733.663 -111.606 -154.244 -90.6659 -386.798 -110.222 -62.2477 -25.3477 201.626 PRESSAVG: 49632500 37.6457 -3.96283 -3.45832 -3.96283 29.7706 -48.064 -3.45832 -48.064 -5.45763 GPRESSAVG: 49632500 38.4092 -2.86958 -3.03821 -5.17441 30.2781 -47.7477 -0.893586 -48.4148 -6.13266 TIMING: 49632500 CPU: 101482, 0.00928649/step Wall: 101482, 0.00928648/step, 0.947995 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49632500 1865.7246 10269.4076 6815.2325 86.0172 -81549.6655 776.5582 0.0000 0.0000 24536.4358 -37200.2894 311.8122 -61736.7252 -37021.6995 309.4296 159.1122 182.8303 349640.2291 20.6529 20.8516 LDB: ============= START OF LOAD BALANCING ============== 101488 LDB: ============== END OF LOAD BALANCING =============== 101488 LDB: =============== DONE WITH MIGRATION ================ 101488 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101488 LDB: Largest compute 3084 load 0.047127 is 14.4% of average load 0.327813 LDB: Average compute 0.011220 is 3.4% of average load 0.327813 LDB: TIME 101488 LOAD: AVG 0.327813 MAX 0.355896 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101488 LOAD: AVG 0.327813 MAX 0.355896 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101488 LOAD: AVG 0.327813 MAX 0.34525 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101488 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101488 PRESSURE: 49633000 -250.89 202.967 -140.003 202.967 -209.359 -47.5588 -140.003 -47.5588 -314.084 GPRESSURE: 49633000 -157.197 193.38 -73.8174 262.258 -287.38 40.3818 -7.31187 -339.2 -232.959 PRESSAVG: 49633000 -14.8483 10.2078 70.0033 10.2078 5.4433 -10.3967 70.0033 -10.3967 -9.13046 GPRESSAVG: 49633000 -14.5747 8.73148 72.0826 10.4183 5.81675 -9.75573 68.6668 -10.3307 -9.99936 TIMING: 49633000 CPU: 101486, 0.0093395/step Wall: 101486, 0.0093395/step, 0.95211 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49633000 1907.2529 10429.0177 6814.1445 86.4983 -81247.3104 536.4111 0.0000 0.0000 24281.9936 -37191.9924 308.5787 -61473.9860 -37021.3592 308.6514 -258.1112 -225.8456 350883.0347 -6.1785 -6.2524 PRESSURE: 49633500 -124.812 -311.83 -69.7957 -311.83 -59.7755 223.141 -69.7957 223.141 -287.667 GPRESSURE: 49633500 -20.6375 -297.704 -120.747 -299.202 -151.524 310.001 5.69136 292.28 -253.694 PRESSAVG: 49633500 7.12405 33.8615 28.0278 33.8615 -48.2517 40.725 28.0278 40.725 -18.382 GPRESSAVG: 49633500 3.94476 33.1219 26.3193 34.0288 -47.3013 40.4488 28.7683 40.779 -19.2771 TIMING: 49633500 CPU: 101491, 0.00926683/step Wall: 101491, 0.00926683/step, 0.943415 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49633500 1915.4247 10453.5775 6840.9153 98.8534 -81265.0986 488.0978 0.0000 0.0000 24311.7358 -37156.4941 308.9567 -61468.2299 -36982.5592 309.5524 -157.4184 -141.9519 350811.3236 -19.8365 -20.8779 PRESSURE: 49634000 -208.5 -15.3296 -33.1001 -15.3296 -531.025 48.0763 -33.1001 48.0763 -25.7311 GPRESSURE: 49634000 -74.0176 -114.553 -169.66 -69.9378 -622.606 -162.585 132.807 66.7399 6.12309 PRESSAVG: 49634000 24.7716 58.6826 -17.7984 58.6826 13.1004 25.834 -17.7984 25.834 3.64856 GPRESSAVG: 49634000 25.7096 58.4947 -17.397 57.9744 13.8942 23.4499 -16.4504 26.0503 3.21949 TIMING: 49634000 CPU: 101496, 0.00934549/step Wall: 101496, 0.0093455/step, 0.950125 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49634000 1894.6655 10436.0414 6854.8575 91.8142 -81450.7046 516.8333 0.0000 0.0000 24431.6240 -37224.8688 310.4803 -61656.4927 -37041.4967 309.6762 -255.0854 -230.1669 350304.7215 13.8402 14.2744 PRESSURE: 49634500 590.886 -85.0504 252.809 -85.0504 257.999 292.262 252.809 292.262 -122.613 GPRESSURE: 49634500 356.201 -44.1797 212.103 -194.76 404.233 207.712 143.058 220.823 -11.6436 PRESSAVG: 49634500 27.3794 33.0306 35.3952 33.0306 -41.2491 -12.2503 35.3952 -12.2503 33.2408 GPRESSAVG: 49634500 27.4126 34.3533 36.607 30.9388 -40.8228 -11.8767 32.3182 -11.587 33.4815 TIMING: 49634500 CPU: 101500, 0.00928653/step Wall: 101500, 0.00928653/step, 0.942841 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49634500 1966.4298 10499.5981 6844.8002 80.1259 -81383.5247 643.2447 0.0000 0.0000 24315.6385 -37033.6874 309.0063 -61349.3260 -36860.8862 310.2502 242.0910 249.5969 349621.2420 6.4570 6.6904 LDB: ============= START OF LOAD BALANCING ============== 101503 LDB: ============== END OF LOAD BALANCING =============== 101503 LDB: =============== DONE WITH MIGRATION ================ 101503 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101503 LDB: Largest compute 454 load 0.042954 is 13.1% of average load 0.328823 LDB: Average compute 0.011227 is 3.4% of average load 0.328823 LDB: TIME 101503 LOAD: AVG 0.328823 MAX 0.358998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101503 LOAD: AVG 0.328823 MAX 0.358998 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101503 LOAD: AVG 0.328823 MAX 0.346709 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101503 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101503 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 292.599 40.6699 -60.7572 40.6699 447.47 189.515 -60.7572 189.515 330.863 GPRESSURE: 49635000 370.744 -77.9962 17.2042 70.3163 326.787 239.516 -347.094 74.5149 329.887 PRESSAVG: 49635000 -30.8715 8.5006 42.0862 8.5006 92.6049 13.3969 42.0862 13.3969 29.6564 GPRESSAVG: 49635000 -30.1214 8.6924 41.406 8.95566 92.2824 13.4888 43.0409 15.2675 30.9193 TIMING: 49635000 CPU: 101505, 0.00949842/step Wall: 101505, 0.00949842/step, 0.963035 hours remaining, 3951.109375 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: 49635000 1866.7506 10451.2724 6849.0754 94.6103 -81210.8911 552.7487 0.0000 0.0000 24634.8982 -36761.5356 313.0635 -61396.4337 -36585.6258 311.2260 356.9773 342.4730 350348.1071 30.4633 31.0268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49635000 PRESSURE: 49635500 155.69 13.7992 -13.6019 13.7992 284.742 -34.7233 -13.6019 -34.7233 -752.389 GPRESSURE: 49635500 169.673 92.5194 -54.8758 -25.5786 393.513 -204.005 6.33629 -158.005 -775.731 PRESSAVG: 49635500 28.7224 3.07638 58.5849 3.07638 25.9895 -22.0058 58.5849 -22.0058 18.6599 GPRESSAVG: 49635500 28.4635 0.528612 58.1021 4.82903 26.4304 -20.566 58.3917 -23.2389 19.3215 TIMING: 49635500 CPU: 101510, 0.00926787/step Wall: 101510, 0.00926787/step, 0.938372 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49635500 1930.9080 10525.5363 6814.1860 93.2011 -81333.1776 572.9094 0.0000 0.0000 24502.9497 -36893.4871 311.3867 -61396.4368 -36705.7908 312.0487 -103.9858 -70.8486 350120.1708 24.4573 24.7385 PRESSURE: 49636000 601.656 128.665 11.8006 128.665 204.619 33.5503 11.8006 33.5503 -25.2063 GPRESSURE: 49636000 438.713 14.2842 20.6558 119.423 282.747 92.2106 43.0383 44.0873 102.686 PRESSAVG: 49636000 -30.4994 -0.218457 -38.9356 -0.218457 70.9116 44.9803 -38.9356 44.9803 14.4941 GPRESSAVG: 49636000 -30.9507 -2.33953 -38.1176 -0.35306 71.9983 42.9625 -36.4152 44.0719 15.5176 TIMING: 49636000 CPU: 101514, 0.00926632/step Wall: 101514, 0.00926632/step, 0.936928 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49636000 1903.1075 10396.4475 6840.1754 84.8927 -81748.1229 800.4879 0.0000 0.0000 24601.0669 -37121.9451 312.6336 -61723.0120 -36938.3730 311.2541 260.3561 274.7157 349573.2934 18.3021 18.8551 LDB: ============= START OF LOAD BALANCING ============== 101518 LDB: ============== END OF LOAD BALANCING =============== 101518 LDB: =============== DONE WITH MIGRATION ================ 101518 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101518 LDB: Largest compute 3083 load 0.044608 is 13.6% of average load 0.328799 LDB: Average compute 0.011236 is 3.4% of average load 0.328799 LDB: TIME 101518 LOAD: AVG 0.328799 MAX 0.352686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101518 LOAD: AVG 0.328799 MAX 0.352686 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101518 LOAD: AVG 0.328799 MAX 0.346373 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101518 LDB: =============== DONE WITH MIGRATION ================ 101518 Info: useSync: 1 useProxySync: 0 PRESSURE: 49636500 324.538 217.601 -286.861 217.601 -153.24 306.452 -286.861 306.452 -55.9334 GPRESSURE: 49636500 411.109 303.976 -108.647 360.576 -164.989 290.543 -195.07 195.256 -108.119 PRESSAVG: 49636500 -17.2104 -18.801 -58.7733 -18.801 28.7568 38.0924 -58.7733 38.0924 2.28437 GPRESSAVG: 49636500 -16.5232 -19.4936 -58.3441 -18.3463 27.137 36.6994 -59.2633 35.9374 1.29236 TIMING: 49636500 CPU: 101519, 0.00927991/step Wall: 101519, 0.00927991/step, 0.937013 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49636500 1922.9575 10482.9175 6822.7387 94.7432 -81551.8859 558.2158 0.0000 0.0000 24417.0107 -37253.3024 310.2945 -61670.3131 -37072.1445 309.7836 38.4551 46.0003 349121.7727 4.6102 3.9687 PRESSURE: 49637000 356.077 -164.538 -271.163 -164.538 169.825 340.448 -271.163 340.448 -488.563 GPRESSURE: 49637000 344.083 18.839 -224.355 -168.41 324.395 285.872 -199.496 268.146 -541.732 PRESSAVG: 49637000 -19.5097 41.9629 -59.6761 41.9629 6.92903 76.7462 -59.6761 76.7462 11.0422 GPRESSAVG: 49637000 -20.5687 41.3942 -58.8469 41.1834 6.96001 77.2397 -57.7804 75.9364 11.247 TIMING: 49637000 CPU: 101524, 0.00923143/step Wall: 101524, 0.00923143/step, 0.930836 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49637000 1943.0187 10333.9851 6888.9822 104.9678 -81262.5851 569.7585 0.0000 0.0000 24272.3427 -37149.5301 308.4561 -61421.8728 -36972.7063 309.9768 12.4461 42.2485 348875.9398 -0.5128 -0.7872 PRESSURE: 49637500 151.714 -110.897 91.4021 -110.897 114.497 181.231 91.4021 181.231 176.021 GPRESSURE: 49637500 207.864 52.1433 104.137 29.8177 153.467 214.835 72.6594 61.3191 107.592 PRESSAVG: 49637500 46.9707 -35.0729 -1.26111 -35.0729 34.0296 -12.719 -1.26111 -12.719 -16.4109 GPRESSAVG: 49637500 47.083 -34.4387 -0.408249 -33.9737 32.7717 -15.9474 -3.83659 -13.033 -15.9624 TIMING: 49637500 CPU: 101528, 0.00924548/step Wall: 101528, 0.00924548/step, 0.930968 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49637500 1859.6385 10447.3366 6884.8787 78.9830 -81414.1492 780.2838 0.0000 0.0000 24260.2533 -37102.7754 308.3025 -61363.0287 -36936.1896 310.0507 147.4106 156.3075 349858.8170 21.5298 21.2975 LDB: ============= START OF LOAD BALANCING ============== 101533 LDB: ============== END OF LOAD BALANCING =============== 101533 LDB: =============== DONE WITH MIGRATION ================ 101533 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101533 LDB: Largest compute 3084 load 0.047245 is 14.4% of average load 0.328629 LDB: Average compute 0.011224 is 3.4% of average load 0.328629 LDB: TIME 101533 LOAD: AVG 0.328629 MAX 0.35643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101533 LOAD: AVG 0.328629 MAX 0.35643 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101533 LOAD: AVG 0.328629 MAX 0.345886 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101533 LDB: =============== DONE WITH MIGRATION ================ 101533 Info: useSync: 1 useProxySync: 0 PRESSURE: 49638000 -709.392 -265.582 -222.483 -265.582 -22.5886 -275.385 -222.483 -275.385 -616.785 GPRESSURE: 49638000 -614.819 -229.168 -138.906 -190.552 -1.91151 -159.616 -181.606 -105.55 -636.581 PRESSAVG: 49638000 12.7012 -8.87037 31.088 -8.87037 -21.9713 49.2055 31.088 49.2055 -30.3926 GPRESSAVG: 49638000 10.6535 -7.96105 30.313 -13.5789 -19.7851 50.8456 31.1905 49.3848 -30.8178 TIMING: 49638000 CPU: 101533, 0.00924366/step Wall: 101533, 0.00924366/step, 0.929501 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49638000 1932.0787 10411.2556 6818.7144 95.0876 -81347.8356 548.7346 0.0000 0.0000 24479.2127 -37062.7520 311.0850 -61541.9647 -36880.1933 309.1642 -449.5884 -417.7702 350746.6745 -13.2209 -13.3165 PRESSURE: 49638500 -27.5175 62.9686 -436.571 62.9686 -51.4071 -112.633 -436.571 -112.633 209.125 GPRESSURE: 49638500 -39.2988 -126.318 -448.656 128.805 -15.4024 -165.63 -393.829 -110.708 216.084 PRESSAVG: 49638500 -37.7114 14.6555 38.7736 14.6555 5.23697 -15.6168 38.7736 -15.6168 -13.335 GPRESSAVG: 49638500 -37.6656 13.7361 39.421 14.354 5.93065 -14.3845 38.4894 -15.5676 -13.782 TIMING: 49638500 CPU: 101538, 0.0092031/step Wall: 101538, 0.0092031/step, 0.924144 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49638500 1895.9255 10455.9443 6907.9859 92.3133 -81006.9588 485.8317 0.0000 0.0000 24306.4060 -36862.5521 308.8890 -61168.9581 -36674.5760 311.0977 43.4001 53.7944 349490.4189 -15.2698 -15.1723 PRESSURE: 49639000 -138.144 -112.341 22.5468 -112.341 538.305 185.855 22.5468 185.855 49.0888 GPRESSURE: 49639000 76.6144 83.0924 25.2827 -59.1867 482.475 81.4408 86.4199 154.931 30.9613 PRESSAVG: 49639000 41.1288 3.3584 28.4783 3.3584 11.58 59.8091 28.4783 59.8091 -13.7927 GPRESSAVG: 49639000 41.8091 2.25427 26.651 2.57758 12.8254 58.3366 27.5412 59.4609 -12.2314 TIMING: 49639000 CPU: 101542, 0.00922953/step Wall: 101542, 0.00922953/step, 0.925516 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49639000 1911.1945 10311.2223 6840.0663 97.2257 -81324.6204 579.1533 0.0000 0.0000 24331.7090 -37254.0494 309.2105 -61585.7584 -37078.3616 310.2893 149.7498 196.6835 349065.0082 12.9720 14.1344 LDB: ============= START OF LOAD BALANCING ============== 101547 LDB: ============== END OF LOAD BALANCING =============== 101547 LDB: =============== DONE WITH MIGRATION ================ 101547 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101548 LDB: Largest compute 3083 load 0.046163 is 14.0% of average load 0.328688 LDB: Average compute 0.011262 is 3.4% of average load 0.328688 LDB: TIME 101548 LOAD: AVG 0.328688 MAX 0.359949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101548 LOAD: AVG 0.328688 MAX 0.359949 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101548 LOAD: AVG 0.328688 MAX 0.346294 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101548 LDB: =============== DONE WITH MIGRATION ================ 101548 Info: useSync: 1 useProxySync: 0 PRESSURE: 49639500 -67.8175 -206.166 -195.062 -206.166 374.403 628.784 -195.062 628.784 -371.552 GPRESSURE: 49639500 4.31593 -154.476 -302.109 -204.252 265.743 640.179 -108.133 582.566 -268.604 PRESSAVG: 49639500 8.35848 8.00559 -26.6824 8.00559 7.0938 40.8396 -26.6824 40.8396 33.1365 GPRESSAVG: 49639500 9.58074 8.00784 -25.3188 7.88033 6.07794 40.9062 -24.7487 41.3681 32.8389 TIMING: 49639500 CPU: 101547, 0.00929155/step Wall: 101547, 0.00929155/step, 0.930446 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49639500 1963.2018 10576.3364 6853.5423 94.7771 -81555.7860 653.7184 0.0000 0.0000 24208.2762 -37205.9337 307.6419 -61414.2100 -37040.8271 308.9330 -21.6555 0.4851 348951.5457 16.1963 16.1658 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 -3.7115 -278.25 -187.213 -278.25 209.655 -16.557 -187.213 -16.557 -396.275 GPRESSURE: 49640000 -111.402 -153.177 -255.496 -319.721 172.908 10.273 -233.254 120.283 -198.339 PRESSAVG: 49640000 10.7834 -22.1919 -58.022 -22.1919 -51.3548 18.8234 -58.022 18.8234 -19.1319 GPRESSAVG: 49640000 7.92359 -22.8611 -58.6715 -21.1471 -51.5065 18.2299 -57.2979 19.0227 -17.9687 TIMING: 49640000 CPU: 101551, 0.00933406/step Wall: 101551, 0.00933406/step, 0.933406 hours remaining, 3951.109375 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: 49640000 1918.1837 10459.1488 6841.9304 87.1472 -81175.3653 503.9516 0.0000 0.0000 24414.2878 -36950.7158 310.2599 -61365.0036 -36771.6195 310.5614 -63.4439 -45.6109 348341.0343 -19.9011 -20.5172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49640000 PRESSURE: 49640500 152.799 72.4009 13.0471 72.4009 89.1067 515.995 13.0471 515.995 -34.3923 GPRESSURE: 49640500 191.47 102.555 -26.0889 -9.18569 155.511 745.675 17.4461 611.867 -60.3683 PRESSAVG: 49640500 89.5517 -77.2564 36.4342 -77.2564 -33.4887 55.309 36.4342 55.309 -6.84649 GPRESSAVG: 49640500 89.8077 -77.198 35.7056 -75.997 -34.5621 55.9278 37.444 55.7316 -8.07412 TIMING: 49640500 CPU: 101556, 0.00928858/step Wall: 101556, 0.00928858/step, 0.927568 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49640500 1857.2547 10468.6893 6874.3570 78.8403 -81491.4768 695.7409 0.0000 0.0000 24592.6271 -36923.9674 312.5263 -61516.5945 -36747.5096 311.2390 69.1711 95.5374 349081.5507 16.4055 15.7239 LDB: ============= START OF LOAD BALANCING ============== 101562 LDB: ============== END OF LOAD BALANCING =============== 101562 LDB: =============== DONE WITH MIGRATION ================ 101562 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101563 LDB: Largest compute 454 load 0.043066 is 13.1% of average load 0.328822 LDB: Average compute 0.011228 is 3.4% of average load 0.328822 LDB: TIME 101563 LOAD: AVG 0.328822 MAX 0.353089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101563 LOAD: AVG 0.328822 MAX 0.353089 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101563 LOAD: AVG 0.328822 MAX 0.346537 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101563 LDB: =============== DONE WITH MIGRATION ================ 101563 Info: useSync: 1 useProxySync: 0 PRESSURE: 49641000 311.183 175.742 -253.79 175.742 -585.116 38.9782 -253.79 38.9782 -303.165 GPRESSURE: 49641000 247.338 349.788 -458.719 4.70148 -514.205 26.5541 -107.582 -123.755 -250.72 PRESSAVG: 49641000 -39.7688 9.68936 -27.1584 9.68936 -16.5413 22.9303 -27.1584 22.9303 -3.27969 GPRESSAVG: 49641000 -40.6919 11.0077 -29.2392 8.95392 -13.7183 22.5966 -29.0935 21.4929 -4.30204 TIMING: 49641000 CPU: 101561, 0.0092516/step Wall: 101561, 0.00925159/step, 0.922589 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49641000 1942.6996 10479.2406 6890.8792 98.3763 -80908.4549 447.7044 0.0000 0.0000 24319.0981 -36730.4568 309.0503 -61049.5549 -36560.3198 310.6984 -192.3662 -172.5287 350247.3705 -19.8633 -19.5707 PRESSURE: 49641500 40.3271 -5.89292 -166.05 -5.89292 -139.8 104.58 -166.05 104.58 7.14061 GPRESSURE: 49641500 35.7787 3.44036 -190.192 2.18547 -125.822 343.637 -207.16 249.225 -14.6689 PRESSAVG: 49641500 -32.0557 -29.8851 -51.3093 -29.8851 9.07201 31.8999 -51.3093 31.8999 29.8238 GPRESSAVG: 49641500 -29.9227 -30.9882 -50.9273 -31.4648 8.33037 33.7896 -50.0466 32.4483 29.688 TIMING: 49641500 CPU: 101565, 0.00919611/step Wall: 101565, 0.00919611/step, 0.915779 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49641500 1900.9249 10459.6354 6838.5207 94.9847 -81445.1310 651.3773 0.0000 0.0000 24567.4614 -36932.2265 312.2065 -61499.6878 -36756.4357 312.2041 -30.7775 -34.9042 348849.5460 2.2800 2.6986 PRESSURE: 49642000 53.5774 151.207 -120.829 151.207 274.587 135.959 -120.829 135.959 295.401 GPRESSURE: 49642000 104.964 96.2847 5.84941 110.589 153.041 104.609 58.4665 91.5117 408.505 PRESSAVG: 49642000 -21.8024 -11.2668 -22.6635 -11.2668 -13.3161 15.8157 -22.6635 15.8157 17.2759 GPRESSAVG: 49642000 -21.6032 -11.9633 -23.5905 -9.89427 -15.7242 16.7606 -21.166 14.2011 17.1793 TIMING: 49642000 CPU: 101570, 0.00922953/step Wall: 101570, 0.00922953/step, 0.917825 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49642000 1938.5816 10442.3950 6906.1466 85.7282 -81490.1729 761.3183 0.0000 0.0000 24480.3453 -36875.6578 311.0994 -61356.0032 -36699.8907 310.5896 207.8554 222.1702 349001.3718 -5.9475 -6.7160 PRESSURE: 49642500 -281.885 208.318 213.149 208.318 -439.18 159.615 213.149 159.615 184.921 GPRESSURE: 49642500 -275.368 45.7163 50.5736 210.391 -388.989 -2.61462 300.159 148.172 152.885 PRESSAVG: 49642500 30.4606 -5.08052 -2.98148 -5.08052 -8.03512 32.5816 -2.98148 32.5816 9.94948 GPRESSAVG: 49642500 29.5644 -3.12333 -4.10881 -5.05575 -9.11658 32.2219 -2.26951 31.9071 11.0023 TIMING: 49642500 CPU: 101575, 0.00918736/step Wall: 101575, 0.00918736/step, 0.912356 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49642500 1929.4801 10494.9253 6817.5167 87.0253 -81188.4833 523.4058 0.0000 0.0000 24400.0585 -36936.0716 310.0791 -61336.1301 -36766.0400 311.5727 -178.7150 -170.4905 349485.2305 10.7917 10.4834 LDB: ============= START OF LOAD BALANCING ============== 101577 LDB: ============== END OF LOAD BALANCING =============== 101577 LDB: =============== DONE WITH MIGRATION ================ 101577 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101577 LDB: Largest compute 3083 load 0.044586 is 13.5% of average load 0.330056 LDB: Average compute 0.011269 is 3.4% of average load 0.330056 LDB: TIME 101577 LOAD: AVG 0.330056 MAX 0.352741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101577 LOAD: AVG 0.330056 MAX 0.352741 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101577 LOAD: AVG 0.330056 MAX 0.347916 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101577 LDB: =============== DONE WITH MIGRATION ================ 101577 Info: useSync: 1 useProxySync: 0 PRESSURE: 49643000 462.577 119.922 62.5502 119.922 819.653 -127.652 62.5502 -127.652 134.271 GPRESSURE: 49643000 529.898 166.095 346.173 9.87349 742.858 -12.4742 -176.716 -21.2394 132.724 PRESSAVG: 49643000 -8.0762 91.7254 15.0698 91.7254 34.1754 1.77937 15.0698 1.77937 31.1239 GPRESSAVG: 49643000 -9.83394 89.8989 15.3342 94.1149 34.8621 2.88177 14.6297 1.05552 29.2567 TIMING: 49643000 CPU: 101579, 0.00926728/step Wall: 101579, 0.00926728/step, 0.919005 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49643000 1875.2951 10611.2305 6827.3270 97.1351 -81142.5103 526.2127 0.0000 0.0000 24278.6053 -36926.7047 308.5357 -61205.3099 -36753.6913 311.2457 472.1666 468.4931 349384.0520 19.0744 18.0949 PRESSURE: 49643500 -555.275 -56.6524 230.64 -56.6524 -49.7759 39.8946 230.64 39.8946 220.696 GPRESSURE: 49643500 -493.394 -22.8852 328.759 -92.805 -147.099 26.9453 16.205 -26.7172 323.454 PRESSAVG: 49643500 5.12304 54.2748 -0.068068 54.2748 2.78308 17.1503 -0.068068 17.1503 11.5844 GPRESSAVG: 49643500 5.88426 54.6846 -0.501121 51.6037 3.48342 17.5678 -1.17156 17.6542 12.1968 TIMING: 49643500 CPU: 101584, 0.00919017/step Wall: 101584, 0.00919017/step, 0.910082 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49643500 1911.8625 10422.1699 6793.4191 89.7080 -81490.8241 591.9033 0.0000 0.0000 24512.5115 -37169.2499 311.5082 -61681.7614 -36990.8251 310.2193 -128.1182 -105.6796 349813.0787 6.4968 7.1882 PRESSURE: 49644000 408.093 322.177 -84.2109 322.177 240.544 -127.704 -84.2109 -127.704 -22.3344 GPRESSURE: 49644000 377.262 113.476 -81.4535 127.885 354.798 -169.914 -110.663 -224.997 -52.4597 PRESSAVG: 49644000 -63.6199 78.0754 -22.8325 78.0754 12.0667 17.2882 -22.8325 17.2882 17.0568 GPRESSAVG: 49644000 -63.8234 79.8233 -22.0236 78.6366 12.2738 15.9975 -19.9554 17.8603 16.8934 TIMING: 49644000 CPU: 101588, 0.0092208/step Wall: 101588, 0.0092208/step, 0.911834 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49644000 1900.1572 10411.5675 6825.5431 87.1069 -81400.1473 576.3581 0.0000 0.0000 24440.1883 -37159.2262 310.5891 -61599.4145 -36977.3295 309.9162 208.7677 226.5336 350380.7340 -11.4988 -11.5521 LDB: ============= START OF LOAD BALANCING ============== 101592 LDB: ============== END OF LOAD BALANCING =============== 101592 LDB: =============== DONE WITH MIGRATION ================ 101592 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101592 LDB: Largest compute 216 load 0.042004 is 12.8% of average load 0.329345 LDB: Average compute 0.011271 is 3.4% of average load 0.329345 LDB: TIME 101592 LOAD: AVG 0.329345 MAX 0.353626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101592 LOAD: AVG 0.329345 MAX 0.353626 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101592 LOAD: AVG 0.329345 MAX 0.347252 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101592 LDB: =============== DONE WITH MIGRATION ================ 101592 Info: useSync: 1 useProxySync: 0 PRESSURE: 49644500 443.657 107.136 265.635 107.136 -366.421 287.407 265.635 287.407 -181.589 GPRESSURE: 49644500 390.699 -81.0629 438.967 74.8357 -343.467 286.176 106.198 253.768 -168.099 PRESSAVG: 49644500 12.0236 49.3893 16.8321 49.3893 19.5908 51.4007 16.8321 51.4007 5.30063 GPRESSAVG: 49644500 12.027 47.5419 17.5121 48.4393 19.6257 51.975 17.8384 50.9809 3.91729 TIMING: 49644500 CPU: 101593, 0.00927483/step Wall: 101593, 0.00927483/step, 0.91589 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49644500 1866.7492 10456.2114 6815.8166 88.3190 -81483.4928 658.8298 0.0000 0.0000 24603.8977 -36993.6691 312.6695 -61597.5668 -36822.7326 309.5400 -34.7845 -40.2891 350486.2416 12.3050 11.8567 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 -184.436 50.0659 -72.6722 50.0659 595.15 -15.4883 -72.6722 -15.4883 -71.1576 GPRESSURE: 49645000 -67.5816 -124.61 -160.919 38.1454 438.827 165.827 89.2283 -130.91 115.284 PRESSAVG: 49645000 -5.28493 9.96895 21.1467 9.96895 35.6748 17.5299 21.1467 17.5299 42.6263 GPRESSAVG: 49645000 -6.43889 11.1497 19.5158 10.2535 34.7277 16.9286 21.6608 18.4001 43.0878 TIMING: 49645000 CPU: 101598, 0.00931143/step Wall: 101598, 0.00931143/step, 0.918211 hours remaining, 3951.109375 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: 49645000 1918.0225 10563.5551 6826.5677 83.1609 -81691.2926 898.2318 0.0000 0.0000 24478.9247 -36922.8299 311.0814 -61401.7547 -36744.9297 310.7029 113.1857 162.1767 350227.0014 24.3387 23.7922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49645000 PRESSURE: 49645500 234.693 103.791 302.509 103.791 -492.066 272.218 302.509 272.218 23.8482 GPRESSURE: 49645500 258.66 158.405 372.52 -88.006 -366.623 249.394 450.676 446.309 -42.0644 PRESSAVG: 49645500 -33.561 -70.6832 7.73243 -70.6832 -22.0858 4.5652 7.73243 4.5652 -14.3741 GPRESSAVG: 49645500 -33.9926 -69.7408 9.7721 -70.973 -21.0704 3.3085 8.51949 5.75163 -14.5325 TIMING: 49645500 CPU: 101602, 0.00921199/step Wall: 101602, 0.00921199/step, 0.907125 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49645500 1928.5535 10571.6333 6920.6608 105.0303 -81346.0590 576.6835 0.0000 0.0000 24648.2235 -36595.2741 313.2328 -61243.4976 -36417.3815 311.0921 -77.8416 -50.0090 351236.5202 -23.3403 -23.1985 LDB: ============= START OF LOAD BALANCING ============== 101607 LDB: ============== END OF LOAD BALANCING =============== 101607 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101607 LDB: ============= START OF LOAD BALANCING ============== 101607 LDB: Largest compute 3083 load 0.044212 is 13.5% of average load 0.327884 LDB: Average compute 0.011225 is 3.4% of average load 0.327884 LDB: TIME 101607 LOAD: AVG 0.327884 MAX 0.355506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101607 LOAD: AVG 0.327884 MAX 0.355506 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101607 LOAD: AVG 0.327884 MAX 0.34534 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101607 LDB: =============== DONE WITH MIGRATION ================ 101607 Info: useSync: 1 useProxySync: 0 PRESSURE: 49646000 -335.143 172.967 135.43 172.967 -143.518 321.703 135.43 321.703 403.569 GPRESSURE: 49646000 -118.642 309.566 -45.0995 303.827 -140.926 243.354 -29.8031 306.986 197.328 PRESSAVG: 49646000 55.8597 4.16232 49.6684 4.16232 -65.5927 65.1168 49.6684 65.1168 21.7634 GPRESSAVG: 49646000 56.6136 5.61199 50.2189 2.98029 -64.6698 64.9714 49.6929 64.4514 22.1358 TIMING: 49646000 CPU: 101607, 0.00924065/step Wall: 101607, 0.00924065/step, 0.908664 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49646000 1928.1070 10483.6998 6854.3022 87.4821 -81279.0774 508.1554 0.0000 0.0000 24556.3001 -36861.0309 312.0647 -61417.3309 -36682.4233 311.9348 -25.0307 -20.7468 350222.3718 4.0101 4.6932 PRESSURE: 49646500 -368.113 -92.0829 181.121 -92.0829 -167.679 130.534 181.121 130.534 6.41474 GPRESSURE: 49646500 -385.117 -170.099 206.164 0.486834 -138.258 169.676 -90.2986 319.038 53.3119 PRESSAVG: 49646500 101.459 -27.341 -37.0969 -27.341 22.4242 54.8839 -37.0969 54.8839 -1.9553 GPRESSAVG: 49646500 101.111 -28.1049 -37.0098 -25.6767 23.9323 55.0175 -37.2708 53.5087 -0.501023 TIMING: 49646500 CPU: 101612, 0.00920539/step Wall: 101612, 0.00920539/step, 0.903918 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49646500 1890.0937 10436.0740 6921.5853 86.9949 -81092.3278 507.2555 0.0000 0.0000 24563.0719 -36687.2525 312.1507 -61250.3244 -36503.1674 311.2172 -176.4593 -156.6878 349705.4720 40.6427 41.5140 PRESSURE: 49647000 -112.508 313.835 53.5938 313.835 233.775 356.203 53.5938 356.203 -75.3222 GPRESSURE: 49647000 -55.5431 169.938 -18.9978 378.046 337.397 334.782 89.3876 290.419 -166.349 PRESSAVG: 49647000 5.32023 -1.17179 -66.446 -1.17179 -17.3469 -3.32724 -66.446 -3.32724 -20.9614 GPRESSAVG: 49647000 4.15768 1.2581 -68.1698 -1.83382 -17.8799 -4.53337 -66.681 -3.38148 -20.2172 TIMING: 49647000 CPU: 101616, 0.00923632/step Wall: 101616, 0.00923632/step, 0.905672 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49647000 1897.1848 10548.8884 6910.3265 99.2549 -81402.8537 670.2329 0.0000 0.0000 24451.2004 -36825.7658 310.7290 -61276.9662 -36644.3064 311.7149 15.3148 38.5015 351052.8917 -10.9960 -11.3131 LDB: ============= START OF LOAD BALANCING ============== 101621 LDB: ============== END OF LOAD BALANCING =============== 101621 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101621 LDB: ============= START OF LOAD BALANCING ============== 101622 LDB: Largest compute 3083 load 0.047416 is 14.5% of average load 0.327387 LDB: Average compute 0.011215 is 3.4% of average load 0.327387 LDB: TIME 101622 LOAD: AVG 0.327387 MAX 0.351363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101622 LOAD: AVG 0.327387 MAX 0.351363 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101622 LOAD: AVG 0.327387 MAX 0.344376 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101622 LDB: =============== DONE WITH MIGRATION ================ 101622 Info: useSync: 1 useProxySync: 0 PRESSURE: 49647500 136.958 -104.778 46.6631 -104.778 575.862 -552.913 46.6631 -552.913 466.145 GPRESSURE: 49647500 94.0109 -17.7501 112.431 -236.54 588.983 -369.58 9.54253 -700.52 582.254 PRESSAVG: 49647500 -43.5377 7.08345 -37.769 7.08345 22.8493 -35.0305 -37.769 -35.0305 15.8726 GPRESSAVG: 49647500 -43.9072 6.36389 -35.6105 5.71863 20.6793 -36.5189 -37.5995 -36.3957 16.1685 TIMING: 49647500 CPU: 101621, 0.00931011/step Wall: 101621, 0.00931011/step, 0.911615 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49647500 1900.9535 10616.3530 6881.2268 88.7332 -81265.5838 703.4365 0.0000 0.0000 24478.2504 -36596.6305 311.0728 -61074.8808 -36420.4040 312.1541 392.9887 421.7495 349850.5273 -1.6053 -2.3531 PRESSURE: 49648000 81.5876 -5.41362 544.816 -5.41362 223.438 80.857 544.816 80.857 -125.152 GPRESSURE: 49648000 142.345 -16.1696 564.067 -12.4907 133.208 101.033 389.975 112.539 -36.0787 PRESSAVG: 49648000 -48.8159 55.3289 39.3575 55.3289 -26.1443 -37.9741 39.3575 -37.9741 7.61465 GPRESSAVG: 49648000 -47.479 56.3456 39.5901 54.9907 -25.4308 -37.4735 38.8389 -38.6814 6.43431 TIMING: 49648000 CPU: 101625, 0.00926358/step Wall: 101625, 0.00926358/step, 0.905772 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49648000 1924.2189 10441.4751 6930.2557 94.4436 -81289.5919 621.1312 0.0000 0.0000 24590.5334 -36687.5339 312.4997 -61278.0673 -36505.9250 312.2289 59.9579 79.8247 351920.4508 -22.4485 -22.1585 PRESSURE: 49648500 -398.561 246.622 113.923 246.622 -11.7888 42.032 113.923 42.032 -327.506 GPRESSURE: 49648500 -349.941 283.766 56.2799 27.4329 21.7445 -150.509 86.4095 53.8944 -315.779 PRESSAVG: 49648500 -11.9676 53.1363 -6.18527 53.1363 34.7247 -43.4243 -6.18527 -43.4243 8.52309 GPRESSAVG: 49648500 -13.6649 50.7418 -6.11967 52.4051 35.0092 -42.669 -6.19855 -42.9221 6.84948 TIMING: 49648500 CPU: 101630, 0.00919356/step Wall: 101630, 0.00919356/step, 0.897649 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49648500 1966.4329 10438.6004 6908.4026 84.6341 -81023.8584 493.1316 0.0000 0.0000 24377.7987 -36754.8581 309.7962 -61132.6568 -36575.7350 311.3623 -245.9520 -214.6588 350953.7523 10.4267 9.3979 LDB: ============= START OF LOAD BALANCING ============== 101636 LDB: ============== END OF LOAD BALANCING =============== 101636 LDB: =============== DONE WITH MIGRATION ================ 101636 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101637 LDB: Largest compute 3083 load 0.046298 is 14.1% of average load 0.328572 LDB: Average compute 0.011216 is 3.4% of average load 0.328572 LDB: TIME 101637 LOAD: AVG 0.328572 MAX 0.353773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101637 LOAD: AVG 0.328572 MAX 0.353773 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101637 LOAD: AVG 0.328572 MAX 0.346368 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101637 LDB: =============== DONE WITH MIGRATION ================ 101637 Info: useSync: 1 useProxySync: 0 PRESSURE: 49649000 -93.1083 111.329 -65.7568 111.329 -598.413 182.006 -65.7568 182.006 94.5035 GPRESSURE: 49649000 -211.256 149.954 -75.1124 -87.4157 -403.122 201.389 -111.718 142.334 93.9935 PRESSAVG: 49649000 -23.1054 62.9389 38.1008 62.9389 35.4273 -10.2599 38.1008 -10.2599 -8.75241 GPRESSAVG: 49649000 -21.3583 61.3618 38.7419 64.9829 34.4008 -12.2983 39.175 -7.87796 -8.53706 TIMING: 49649000 CPU: 101635, 0.00919445/step Wall: 101635, 0.00919445/step, 0.896459 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49649000 1865.7818 10517.7533 6873.3236 97.2915 -81347.3116 715.5563 0.0000 0.0000 24317.6201 -36959.9851 309.0315 -61277.6052 -36778.4364 310.1349 -199.0058 -173.4615 351527.1635 1.1898 1.5018 PRESSURE: 49649500 -491.733 75.245 57.1377 75.245 -380.691 130.407 57.1377 130.407 140.371 GPRESSURE: 49649500 -376.143 103.449 24.7985 -61.7865 -425.804 -83.0475 294.082 71.515 115.876 PRESSAVG: 49649500 -55.3502 69.8158 26.7157 69.8158 42.5809 -17.7219 26.7157 -17.7219 -2.78358 GPRESSAVG: 49649500 -54.477 69.8632 25.1474 67.9184 39.8864 -17.6141 26.498 -16.2938 -2.6083 TIMING: 49649500 CPU: 101639, 0.00914945/step Wall: 101639, 0.00914945/step, 0.890801 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49649500 1892.8352 10466.6863 6880.6679 94.4418 -81022.4325 481.9140 0.0000 0.0000 24546.7067 -36659.1806 311.9427 -61205.8873 -36492.1623 311.5792 -244.0179 -228.6905 351018.3387 -5.1843 -5.7330 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 13.9343 241.498 -37.6275 241.498 -8.42518 422.302 -37.6275 422.302 -579.678 GPRESSURE: 49650000 120.346 45.0321 -145.186 77.1369 -43.6593 356.876 74.697 412.99 -580.442 PRESSAVG: 49650000 -36.8991 -3.30985 17.5759 -3.30985 4.53945 -4.36355 17.5759 -4.36355 -0.820887 GPRESSAVG: 49650000 -36.6252 -3.85431 17.4082 -2.4146 4.1301 -4.26984 16.1391 -7.28304 0.535498 TIMING: 49650000 CPU: 101644, 0.0093154/step Wall: 101644, 0.0093154/step, 0.905664 hours remaining, 3951.109375 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: 49650000 1947.0686 10570.0305 6852.6992 79.9365 -81317.9885 601.4511 0.0000 0.0000 24330.1967 -36936.6059 309.1913 -61266.8026 -36755.7336 312.4826 -191.3897 -167.9185 351013.2262 -11.0602 -10.6532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49650000 PRESSURE: 49650500 45.154 -21.3243 5.43655 -21.3243 -173.823 55.1397 5.43655 55.1397 -398.338 GPRESSURE: 49650500 -0.204462 -26.3802 74.8816 284.073 -103.274 21.3323 64.178 217.871 -310.081 PRESSAVG: 49650500 -66.9204 12.8998 6.22205 12.8998 54.0002 -38.249 6.22205 -38.249 -12.2457 GPRESSAVG: 49650500 -67.3376 12.7697 6.68055 13.5155 54.1833 -37.3618 7.26273 -37.2794 -12.1223 TIMING: 49650500 CPU: 101649, 0.00930494/step Wall: 101649, 0.00930494/step, 0.903355 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49650500 1911.7462 10381.9439 6841.0758 91.8184 -81374.9672 703.5173 0.0000 0.0000 24419.4843 -37025.3814 310.3260 -61444.8657 -36843.5309 311.0273 -175.6688 -137.8533 350509.0967 -8.3886 -8.4256 LDB: ============= START OF LOAD BALANCING ============== 101651 LDB: ============== END OF LOAD BALANCING =============== 101651 LDB: =============== DONE WITH MIGRATION ================ 101651 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101651 LDB: Largest compute 454 load 0.046256 is 14.1% of average load 0.327577 LDB: Average compute 0.011207 is 3.4% of average load 0.327577 LDB: TIME 101651 LOAD: AVG 0.327577 MAX 0.352091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101651 LOAD: AVG 0.327577 MAX 0.352091 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101651 LOAD: AVG 0.327577 MAX 0.345146 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101651 LDB: =============== DONE WITH MIGRATION ================ 101651 Info: useSync: 1 useProxySync: 0 PRESSURE: 49651000 -482.699 -300.296 -21.9831 -300.296 -362.334 79.6571 -21.9831 79.6571 147.033 GPRESSURE: 49651000 -522.177 -216.463 -7.47266 -230.492 -211.03 38.7848 13.3004 107.871 156.776 PRESSAVG: 49651000 -36.0064 16.7457 -2.92558 16.7457 -8.11597 -15.0717 -2.92558 -15.0717 -5.17516 GPRESSAVG: 49651000 -34.6491 16.9709 -1.85847 15.0861 -7.8675 -15.4701 -2.83385 -15.9663 -3.88995 TIMING: 49651000 CPU: 101653, 0.00921372/step Wall: 101653, 0.00921372/step, 0.893219 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49651000 2008.7272 10503.3541 6865.2119 86.7342 -81124.7782 483.3943 0.0000 0.0000 24297.3557 -36880.0009 308.7740 -61177.3566 -36708.3496 309.9079 -232.6669 -192.1437 351261.7972 -16.4325 -15.4688 PRESSURE: 49651500 364.052 260.628 -195.953 260.628 329.355 82.825 -195.953 82.825 -278.258 GPRESSURE: 49651500 385.309 169.413 -166.074 273.813 375.039 12.1979 -318.854 -17.7727 -253.057 PRESSAVG: 49651500 -19.8187 38.9217 41.9435 38.9217 23.3835 -49.5909 41.9435 -49.5909 6.0847 GPRESSAVG: 49651500 -20.1687 36.2845 40.4239 41.153 25.4969 -48.6486 42.9987 -49.7789 6.45227 TIMING: 49651500 CPU: 101658, 0.00924634/step Wall: 101658, 0.00924634/step, 0.895097 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49651500 1889.8096 10417.7513 6859.3881 103.8322 -81598.8315 763.7655 0.0000 0.0000 24471.3679 -37092.9169 310.9853 -61564.2847 -36922.5009 310.6484 138.3834 169.0973 348849.2242 3.2165 3.9268 PRESSURE: 49652000 196.395 -174.329 190.929 -174.329 235.397 51.9024 190.929 51.9024 126.7 GPRESSURE: 49652000 254.38 -129.639 290.893 -109.796 278.08 -164.669 168.065 35.2201 82.1756 PRESSAVG: 49652000 -23.8001 87.7814 -20.1163 87.7814 41.8462 -38.9688 -20.1163 -38.9688 -23.074 GPRESSAVG: 49652000 -24.2736 88.6051 -20.2094 86.6331 43.0068 -39.8096 -21.0121 -38.9082 -23.6544 TIMING: 49652000 CPU: 101662, 0.00920875/step Wall: 101662, 0.00920875/step, 0.89018 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49652000 1906.9640 10477.3287 6856.5682 90.5992 -81845.4524 881.9214 0.0000 0.0000 24268.0622 -37364.0087 308.4017 -61632.0709 -37193.6302 309.4349 186.1641 204.8784 349008.5237 -1.6760 -1.6404 LDB: ============= START OF LOAD BALANCING ============== 101666 LDB: ============== END OF LOAD BALANCING =============== 101666 LDB: =============== DONE WITH MIGRATION ================ 101666 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101666 LDB: Largest compute 3084 load 0.044480 is 13.5% of average load 0.329056 LDB: Average compute 0.011256 is 3.4% of average load 0.329056 LDB: TIME 101666 LOAD: AVG 0.329056 MAX 0.350002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101666 LOAD: AVG 0.329056 MAX 0.350002 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101666 LOAD: AVG 0.329056 MAX 0.346941 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101666 LDB: =============== DONE WITH MIGRATION ================ 101666 Info: useSync: 1 useProxySync: 0 PRESSURE: 49652500 -240.56 -286.095 -53.9542 -286.095 -740.105 63.9309 -53.9542 63.9309 -346.933 GPRESSURE: 49652500 -250.377 -181.77 33.341 -151.231 -614.767 -69.5097 5.5046 10.4122 -336.289 PRESSAVG: 49652500 64.3209 49.1991 8.82601 49.1991 -41.9816 28.4396 8.82601 28.4396 -3.47315 GPRESSAVG: 49652500 61.7024 48.4822 7.66888 49.4626 -42.6139 28.7643 7.98614 24.7126 -4.10437 TIMING: 49652500 CPU: 101667, 0.00924062/step Wall: 101667, 0.00924062/step, 0.891977 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49652500 1909.1419 10446.6985 6867.0385 87.1700 -81296.1650 652.7338 0.0000 0.0000 24365.3873 -36967.9950 309.6385 -61333.3822 -36798.6444 309.3329 -442.5327 -400.4776 350797.0337 6.2887 4.9947 PRESSURE: 49653000 -256.271 -264.478 26.7944 -264.478 237.652 -513.421 26.7944 -513.421 -383.268 GPRESSURE: 49653000 -329.011 -250.601 25.7139 -309.756 385.574 -451.605 98.9413 -294.736 -331.915 PRESSAVG: 49653000 -28.9775 45.8812 -29.8184 45.8812 -14.9867 -35.462 -29.8184 -35.462 -16.74 GPRESSAVG: 49653000 -29.0925 45.1932 -30.4883 45.2313 -15.5227 -37.0521 -31.0362 -34.8085 -16.5307 TIMING: 49653000 CPU: 101672, 0.00923824/step Wall: 101672, 0.00923824/step, 0.890463 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49653000 1884.9985 10540.5072 6865.8519 90.4832 -81425.6164 658.2549 0.0000 0.0000 24496.1147 -36889.4059 311.2998 -61385.5206 -36706.4332 311.5216 -133.9623 -91.7840 349629.4211 -20.2347 -20.3820 PRESSURE: 49653500 369.416 25.3355 63.5189 25.3355 854.299 -559.777 63.5189 -559.777 370.646 GPRESSURE: 49653500 444.947 114.484 -26.3033 35.2771 738.222 -504.475 -22.8943 -582.747 371.538 PRESSAVG: 49653500 -32.406 79.1268 -17.7892 79.1268 -25.1337 -21.8255 -17.7892 -21.8255 4.08536 GPRESSAVG: 49653500 -32.4242 82.0466 -18.3278 79.9851 -25.152 -21.6331 -19.1996 -22.6556 4.06839 TIMING: 49653500 CPU: 101676, 0.00919491/step Wall: 101676, 0.00919491/step, 0.88501 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49653500 1857.6568 10471.5748 6839.4860 99.1250 -81438.0987 614.7657 0.0000 0.0000 24430.8056 -37124.6848 310.4699 -61555.4904 -36939.9764 310.4381 531.4538 518.2359 349385.1273 -17.8181 -17.8359 LDB: ============= START OF LOAD BALANCING ============== 101680 LDB: ============== END OF LOAD BALANCING =============== 101680 LDB: =============== DONE WITH MIGRATION ================ 101680 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101681 LDB: Largest compute 3083 load 0.042838 is 13.1% of average load 0.328216 LDB: Average compute 0.011236 is 3.4% of average load 0.328216 LDB: TIME 101681 LOAD: AVG 0.328216 MAX 0.354298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101681 LOAD: AVG 0.328216 MAX 0.354298 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101681 LOAD: AVG 0.328216 MAX 0.34602 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101681 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101681 PRESSURE: 49654000 100.538 147.104 364.027 147.104 324.457 -163.145 364.027 -163.145 311.033 GPRESSURE: 49654000 331.019 200.849 188.14 156.945 303.28 -252.955 277.617 2.30745 206.326 PRESSAVG: 49654000 31.2428 107.455 -6.10238 107.455 -48.7342 7.09105 -6.10238 7.09105 10.4657 GPRESSAVG: 49654000 30.7958 106.202 -5.18621 107.775 -48.4453 5.73456 -5.86201 7.90139 10.4858 TIMING: 49654000 CPU: 101681, 0.00923438/step Wall: 101681, 0.00923438/step, 0.887526 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49654000 1819.3710 10414.3044 6834.0816 86.1652 -81246.4463 431.2213 0.0000 0.0000 24491.8094 -37169.4935 311.2451 -61661.3028 -36984.5588 310.2391 245.3427 280.2084 349070.6775 -2.3419 -2.3879 PRESSURE: 49654500 -420.858 224.212 254.151 224.212 371.6 -154.806 254.151 -154.806 -215.494 GPRESSURE: 49654500 -385.693 183.879 242.671 213.388 341.176 -11.0499 191.081 -178.928 -222.329 PRESSAVG: 49654500 -17.2806 -14.2997 -11.8633 -14.2997 8.87287 -14.2326 -11.8633 -14.2326 25.2709 GPRESSAVG: 49654500 -16.5057 -14.2046 -14.5088 -15.2838 10.7257 -12.9171 -9.76177 -15.3482 23.7837 TIMING: 49654500 CPU: 101685, 0.00933264/step Wall: 101685, 0.00933264/step, 0.895674 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49654500 1895.1071 10508.6895 6907.2116 84.8323 -81466.7017 616.9478 0.0000 0.0000 24459.5495 -36994.3638 310.8351 -61453.9133 -36816.1444 310.8581 -88.2506 -88.9487 348845.5510 5.6211 6.0012 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 215.962 -146.071 60.8234 -146.071 477.119 17.4144 60.8234 17.4144 322.917 GPRESSURE: 49655000 322.677 -105.523 6.55277 -60.5127 494.693 21.2988 -43.6212 -78.1854 300.854 PRESSAVG: 49655000 13.2914 64.4904 -16.5416 64.4904 25.2145 -22.0425 -16.5416 -22.0425 -2.76564 GPRESSAVG: 49655000 11.6497 63.4976 -16.0278 64.4068 23.9304 -23.4696 -18.6959 -20.703 -2.10544 TIMING: 49655000 CPU: 101690, 0.00933018/step Wall: 101690, 0.00933018/step, 0.894142 hours remaining, 3951.109375 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: 49655000 1920.8066 10324.8990 6869.2369 85.7621 -81519.4240 692.0959 0.0000 0.0000 24484.9128 -37141.7108 311.1575 -61626.6236 -36962.0610 310.7360 338.6658 372.7413 348400.0013 11.9134 11.1582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49655000 LDB: ============= START OF LOAD BALANCING ============== 101695 LDB: ============== END OF LOAD BALANCING =============== 101695 LDB: =============== DONE WITH MIGRATION ================ 101695 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101696 LDB: Largest compute 3084 load 0.045351 is 13.8% of average load 0.328413 LDB: Average compute 0.011249 is 3.4% of average load 0.328413 LDB: TIME 101696 LOAD: AVG 0.328413 MAX 0.356797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101696 LOAD: AVG 0.328413 MAX 0.356797 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101696 LOAD: AVG 0.328413 MAX 0.345962 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101696 LDB: =============== DONE WITH MIGRATION ================ 101696 Info: useSync: 1 useProxySync: 0 PRESSURE: 49655500 637.31 11.7253 309.342 11.7253 0.279361 -177.44 309.342 -177.44 178.726 GPRESSURE: 49655500 501.448 -218.331 353.288 -125.327 252.079 -189.975 230.848 -217.072 154.65 PRESSAVG: 49655500 42.1817 71.7744 7.27707 71.7744 63.0318 9.94124 7.27707 9.94124 -4.93539 GPRESSAVG: 49655500 43.6442 70.1807 7.5077 69.1651 64.6165 11.899 9.49913 8.80039 -5.48526 TIMING: 49655500 CPU: 101695, 0.0092481/step Wall: 101695, 0.0092481/step, 0.884992 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49655500 1929.8814 10428.1308 6920.6328 84.0214 -81429.3866 612.4283 0.0000 0.0000 24577.8925 -36876.3994 312.3391 -61454.2919 -36697.7221 311.1937 272.1052 302.7256 349705.6032 33.4260 34.2585 PRESSURE: 49656000 -15.9805 -99.493 41.4697 -99.493 -172.383 40.5833 41.4697 40.5833 -51.1618 GPRESSURE: 49656000 -57.8063 -67.0868 91.1747 -98.188 33.1331 172.517 -127.404 97.8283 -69.9554 PRESSAVG: 49656000 -22.4757 19.6889 10.1969 19.6889 -11.8436 -53.3119 10.1969 -53.3119 4.1035 GPRESSAVG: 49656000 -23.0249 20.4213 12.3257 21.2137 -12.2649 -53.6177 10.3256 -52.7714 4.29284 TIMING: 49656000 CPU: 101699, 0.00928875/step Wall: 101699, 0.00928875/step, 0.887592 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49656000 1954.2281 10468.6804 6847.8219 86.9461 -81256.9343 405.1945 0.0000 0.0000 24626.0008 -36868.0626 312.9504 -61494.0634 -36692.6124 312.0204 -79.8418 -31.5429 349021.9798 -10.0719 -10.3323 PRESSURE: 49656500 -195.394 204.946 194.449 204.946 -97.7441 37.1551 194.449 37.1551 -304.664 GPRESSURE: 49656500 -241.934 125.365 87.9101 153.021 17.3326 113.805 133.847 2.24652 -266.732 PRESSAVG: 49656500 53.8999 29.3288 -68.5087 29.3288 3.09637 -54.024 -68.5087 -54.024 -13.3179 GPRESSAVG: 49656500 52.5096 30.5273 -69.9866 27.2755 6.01497 -50.9608 -68.6867 -54.6771 -12.5726 TIMING: 49656500 CPU: 101704, 0.00930602/step Wall: 101704, 0.00930602/step, 0.88795 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49656500 1902.3806 10446.1700 6880.7704 94.8411 -80841.8169 284.6165 0.0000 0.0000 24458.2721 -36774.7663 310.8189 -61233.0384 -36600.5297 311.4575 -199.2676 -163.7779 350632.9881 14.5594 15.3173 LDB: ============= START OF LOAD BALANCING ============== 101710 LDB: ============== END OF LOAD BALANCING =============== 101710 LDB: =============== DONE WITH MIGRATION ================ 101710 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101711 LDB: Largest compute 3083 load 0.043205 is 13.2% of average load 0.327167 LDB: Average compute 0.011179 is 3.4% of average load 0.327167 LDB: TIME 101711 LOAD: AVG 0.327167 MAX 0.351825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101711 LOAD: AVG 0.327167 MAX 0.351825 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101711 LOAD: AVG 0.327167 MAX 0.344904 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101711 LDB: =============== DONE WITH MIGRATION ================ 101711 Info: useSync: 1 useProxySync: 0 PRESSURE: 49657000 -60.8553 -59.7483 90.4202 -59.7483 136.773 82.6579 90.4202 82.6579 10.7463 GPRESSURE: 49657000 -17.0262 11.1966 115.742 -114.044 115.241 90.9221 132.054 66.314 24.2794 PRESSAVG: 49657000 -20.9995 41.4385 21.8018 41.4385 -31.6336 -53.8394 21.8018 -53.8394 -0.189084 GPRESSAVG: 49657000 -19.824 44.8764 23.4295 40.7148 -32.5387 -53.2221 21.764 -55.4154 -0.738044 TIMING: 49657000 CPU: 101709, 0.00929759/step Wall: 101709, 0.00929759/step, 0.885853 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49657000 1923.2714 10520.0494 6844.5707 91.6889 -81340.1655 668.0730 0.0000 0.0000 24572.8102 -36719.7020 312.2745 -61292.5122 -36540.9165 311.4970 28.8881 40.8313 352049.7020 -17.6074 -17.7003 PRESSURE: 49657500 -429.45 -204.22 254.36 -204.22 -217.663 95.9455 254.36 95.9455 311.33 GPRESSURE: 49657500 -378.055 -344.348 273.428 -141.513 -160.582 47.1837 370.31 119.154 250.844 PRESSAVG: 49657500 11.9668 59.6337 60.5222 59.6337 -9.98263 -46.3787 60.5222 -46.3787 0.3093 GPRESSAVG: 49657500 13.7071 58.2462 60.0684 59.1652 -8.44899 -48.5851 60.9017 -43.446 -0.0952459 TIMING: 49657500 CPU: 101713, 0.00918334/step Wall: 101713, 0.00918334/step, 0.873693 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49657500 1916.7948 10501.0167 6837.5273 82.9061 -81463.0853 679.3696 0.0000 0.0000 24268.9925 -37176.4783 308.4135 -61445.4707 -37002.7499 310.0711 -111.9276 -95.9309 350929.6962 0.7645 1.7209 PRESSURE: 49658000 520.748 351.13 -89.8772 351.13 -474.741 362.986 -89.8772 362.986 83.2739 GPRESSURE: 49658000 412.385 359.916 -75.3759 426.965 -217.782 403.207 -70.0155 315.434 7.68405 PRESSAVG: 49658000 -26.143 5.32517 11.1605 5.32517 29.3097 -43.7507 11.1605 -43.7507 18.4295 GPRESSAVG: 49658000 -25.6784 6.85787 11.136 6.27429 28.366 -42.0623 11.0427 -47.0662 18.8146 TIMING: 49658000 CPU: 101718, 0.00924631/step Wall: 101718, 0.00924631/step, 0.878399 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49658000 1924.8195 10334.6406 6912.7813 94.6244 -81591.8192 717.6586 0.0000 0.0000 24348.2636 -37259.0312 309.4209 -61607.2948 -37088.2658 309.2820 43.0938 67.4289 349722.2759 7.1987 7.1674 PRESSURE: 49658500 1.17536 307.355 -314.857 307.355 409.904 133.275 -314.857 133.275 -135.052 GPRESSURE: 49658500 66.7752 345.127 -231.891 166.563 278.85 160.791 -212.4 42.1829 -18.3434 PRESSAVG: 49658500 -28.8568 22.0287 36.913 22.0287 4.56253 -37.2352 36.913 -37.2352 -13.6752 GPRESSAVG: 49658500 -29.6282 21.6143 37.0901 21.0829 4.84199 -38.1304 37.2191 -38.3842 -14.3545 TIMING: 49658500 CPU: 101723, 0.00918848/step Wall: 101723, 0.00918848/step, 0.871629 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49658500 1871.7656 10443.6932 6870.4765 94.0597 -81454.1834 719.7973 0.0000 0.0000 24523.7606 -36930.6304 311.6511 -61454.3910 -36743.8624 309.5400 92.0091 109.0941 350466.6436 -12.6565 -13.0469 LDB: ============= START OF LOAD BALANCING ============== 101725 LDB: ============== END OF LOAD BALANCING =============== 101725 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101725 LDB: ============= START OF LOAD BALANCING ============== 101725 LDB: Largest compute 454 load 0.042488 is 12.9% of average load 0.328348 LDB: Average compute 0.011227 is 3.4% of average load 0.328348 LDB: TIME 101725 LOAD: AVG 0.328348 MAX 0.353939 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101725 LOAD: AVG 0.328348 MAX 0.353939 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101725 LOAD: AVG 0.328348 MAX 0.345963 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101725 LDB: =============== DONE WITH MIGRATION ================ 101725 Info: useSync: 1 useProxySync: 0 PRESSURE: 49659000 -495.971 265.257 -212.721 265.257 135.85 -154.362 -212.721 -154.362 81.3957 GPRESSURE: 49659000 -474.119 237.081 -178.831 180.28 122.802 -81.0088 -79.4107 -4.79288 157.907 PRESSAVG: 49659000 20.2565 33.9752 -49.1557 33.9752 -52.1959 0.00999542 -49.1557 0.00999539 29.0303 GPRESSAVG: 49659000 20.0638 33.6536 -49.7155 36.4079 -49.434 2.13047 -47.7039 0.480078 28.592 TIMING: 49659000 CPU: 101727, 0.0092178/step Wall: 101727, 0.00921781/step, 0.873131 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49659000 1822.5124 10485.3931 6910.2548 82.8852 -81419.6468 423.3889 0.0000 0.0000 24347.0787 -37348.1338 309.4058 -61695.2125 -37182.8869 309.9937 -92.9084 -64.4700 349177.5948 -0.9697 -0.2594 PRESSURE: 49659500 -3.95574 -275.932 -279.472 -275.932 -191.91 -78.2309 -279.472 -78.2309 213.734 GPRESSURE: 49659500 12.8322 -181.438 -159.808 -248.808 -180.617 -41.6389 -26.4858 168.172 273.876 PRESSAVG: 49659500 25.5173 10.8554 22.3275 10.8554 -35.3359 34.9283 22.3275 34.9283 -3.33562 GPRESSAVG: 49659500 25.68 11.9094 22.9172 11.3854 -33.8979 34.6385 23.2186 36.7078 -3.69705 TIMING: 49659500 CPU: 101732, 0.00916743/step Wall: 101732, 0.00916743/step, 0.867086 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49659500 1822.6507 10548.9135 6886.7770 89.8459 -81218.1265 509.4707 0.0000 0.0000 24289.2008 -37071.2679 308.6703 -61360.4687 -36901.4084 309.1861 5.9561 35.3638 350860.1646 -4.3847 -3.9716 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 214.233 66.1701 52.717 66.1701 -78.1659 350.98 52.717 350.98 -297.036 GPRESSURE: 49660000 297.238 78.647 203.061 -126.796 -179.224 326.313 29.1759 300.096 -192.881 PRESSAVG: 49660000 -12.06 20.4492 2.49909 20.4492 -29.4672 8.79358 2.49909 8.79358 5.99274 GPRESSAVG: 49660000 -12.3509 22.2253 3.73972 18.8938 -29.0221 9.86654 3.40234 7.34302 6.27993 TIMING: 49660000 CPU: 101736, 0.00922103/step Wall: 101736, 0.00922103/step, 0.870875 hours remaining, 3951.109375 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: 49660000 1868.5859 10557.0612 6858.4509 77.2603 -81548.8689 621.3572 0.0000 0.0000 24201.9753 -37364.1782 307.5619 -61566.1535 -37190.0132 309.8750 -53.6564 -24.9557 350483.6801 -11.8448 -11.6977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49660000 LDB: ============= START OF LOAD BALANCING ============== 101740 LDB: ============== END OF LOAD BALANCING =============== 101740 LDB: =============== DONE WITH MIGRATION ================ 101740 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101740 LDB: Largest compute 3084 load 0.046130 is 14.1% of average load 0.328177 LDB: Average compute 0.011207 is 3.4% of average load 0.328177 LDB: TIME 101740 LOAD: AVG 0.328177 MAX 0.358509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101740 LOAD: AVG 0.328177 MAX 0.358509 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101740 LOAD: AVG 0.328177 MAX 0.345736 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101740 LDB: =============== DONE WITH MIGRATION ================ 101740 Info: useSync: 1 useProxySync: 0 PRESSURE: 49660500 -251.15 35.1244 -199.573 35.1244 -289.919 -255.135 -199.573 -255.135 94.2272 GPRESSURE: 49660500 -175.161 68.7349 -157.487 187.623 -277.108 -256.085 -127.077 -255.339 58.5071 PRESSAVG: 49660500 65.0128 45.6653 46.5488 45.6653 -67.0238 -21.5597 46.5488 -21.5597 -17.7989 GPRESSAVG: 49660500 65.433 44.5275 48.96 47.5432 -67.4392 -21.8994 44.8342 -20.7866 -18.4956 TIMING: 49660500 CPU: 101741, 0.00925693/step Wall: 101741, 0.00925693/step, 0.87298 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49660500 1925.0935 10400.7398 6868.6249 93.4953 -81759.6707 782.1905 0.0000 0.0000 24423.3498 -37266.1769 310.3751 -61689.5268 -37082.4495 309.2313 -148.9474 -131.2538 351420.2908 -6.6033 -6.8339 PRESSURE: 49661000 85.7203 104.167 33.6563 104.167 478.698 -29.6264 33.6563 -29.6264 34.1384 GPRESSURE: 49661000 36.8463 -9.59083 -103.352 321.516 596.263 -102.698 34.7175 -232.345 59.6497 PRESSAVG: 49661000 -32.0963 59.6628 -7.47489 59.6628 -18.0895 -20.4535 -7.47489 -20.4535 13.8536 GPRESSAVG: 49661000 -32.5766 58.5021 -7.3441 58.4541 -17.6673 -20.8489 -7.90507 -21.3876 13.9325 TIMING: 49661000 CPU: 101746, 0.00921329/step Wall: 101746, 0.00921329/step, 0.867585 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49661000 1859.6293 10408.3616 6888.3108 92.3100 -81907.0162 897.7923 0.0000 0.0000 24419.4055 -37341.2067 310.3250 -61760.6122 -37168.7841 308.3850 199.5190 230.9198 349780.1038 -12.1108 -12.1038 PRESSURE: 49661500 -325.028 477.019 155.475 477.019 241.323 -82.8279 155.475 -82.8279 -126.932 GPRESSURE: 49661500 -418.806 477.199 164.015 327.9 299.587 -128.55 158.24 -202.041 -38.6455 PRESSAVG: 49661500 -1.73722 45.8804 6.56275 45.8804 15.7954 -37.269 6.56275 -37.269 -4.98831 GPRESSAVG: 49661500 -0.527104 47.459 6.09134 48.1377 15.556 -37.0409 7.49201 -35.1971 -6.62637 TIMING: 49661500 CPU: 101750, 0.00925515/step Wall: 101750, 0.00925514/step, 0.870241 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49661500 1878.4922 10432.3245 6891.3564 85.0918 -81792.5544 727.4994 0.0000 0.0000 24326.8300 -37450.9601 309.1485 -61777.7902 -37264.1423 309.4089 -70.2123 -52.6216 350520.5756 3.0233 2.8008 LDB: ============= START OF LOAD BALANCING ============== 101755 LDB: ============== END OF LOAD BALANCING =============== 101755 LDB: =============== DONE WITH MIGRATION ================ 101755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101755 LDB: Largest compute 1184 load 0.041176 is 12.5% of average load 0.329446 LDB: Average compute 0.011261 is 3.4% of average load 0.329446 LDB: TIME 101755 LOAD: AVG 0.329446 MAX 0.355347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101755 LOAD: AVG 0.329446 MAX 0.355347 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101755 LOAD: AVG 0.329446 MAX 0.347228 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101755 LDB: =============== DONE WITH MIGRATION ================ 101755 Info: useSync: 1 useProxySync: 0 PRESSURE: 49662000 31.5971 79.2765 20.4148 79.2765 -60.0569 -163.257 20.4148 -163.257 215.191 GPRESSURE: 49662000 30.0982 -73.4064 -68.0998 2.96517 -30.9928 -107.768 -139.752 57.034 155.357 PRESSAVG: 49662000 -26.3385 -26.8623 2.73472 -26.8623 72.8514 -22.6911 2.73472 -22.6911 -1.88595 GPRESSAVG: 49662000 -25.9759 -26.6885 4.18237 -26.1604 72.1237 -22.6629 1.94772 -23.4437 -0.256032 TIMING: 49662000 CPU: 101755, 0.0092992/step Wall: 101755, 0.0092992/step, 0.873092 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49662000 1890.3001 10349.6010 6938.4895 91.9845 -81479.6517 434.9373 0.0000 0.0000 24272.1847 -37502.1545 308.4541 -61774.3393 -37324.2217 309.0203 62.2438 51.4874 350662.0030 14.8757 15.2973 PRESSURE: 49662500 -86.5741 -3.77805 321.123 -3.77805 -361.34 -5.92675 321.123 -5.92675 -63.6128 GPRESSURE: 49662500 -130.114 -30.1561 204.785 -116.85 -254.698 -106.294 269.668 129.964 -73.2111 PRESSAVG: 49662500 -38.4894 20.1773 26.0971 20.1773 29.7806 4.95498 26.0971 4.95498 -7.56817 GPRESSAVG: 49662500 -38.4754 21.508 24.4484 19.9214 30.103 5.70626 28.3404 4.15095 -7.01891 TIMING: 49662500 CPU: 101759, 0.00928234/step Wall: 101759, 0.00928234/step, 0.87022 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49662500 1885.2195 10398.7380 6939.4980 83.8988 -81641.4900 664.1583 0.0000 0.0000 24156.3561 -37513.6214 306.9821 -61669.9775 -37344.3199 308.3159 -170.5089 -152.6746 351121.8509 -5.4257 -5.1304 PRESSURE: 49663000 188.18 8.0334 -10.8123 8.0334 -91.3777 143.911 -10.8123 143.911 470.042 GPRESSURE: 49663000 180.115 50.476 -112.446 -52.6997 1.69231 108.701 98.9557 143.309 329.409 PRESSAVG: 49663000 16.6779 -7.33746 28.9239 -7.33746 -93.4299 23.3562 28.9239 23.3562 10.0496 GPRESSAVG: 49663000 17.5777 -7.5448 30.2416 -7.09313 -94.0793 22.9 30.2674 23.735 8.97934 TIMING: 49663000 CPU: 101764, 0.00922857/step Wall: 101764, 0.00922857/step, 0.863897 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49663000 1857.3931 10301.7988 6914.3498 87.9796 -81683.4794 744.8600 0.0000 0.0000 24436.8291 -37340.2689 310.5464 -61777.0980 -37163.5332 308.9476 188.9481 170.4052 349372.9578 -22.2341 -22.5074 LDB: ============= START OF LOAD BALANCING ============== 101769 LDB: ============== END OF LOAD BALANCING =============== 101769 LDB: =============== DONE WITH MIGRATION ================ 101769 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101770 LDB: Largest compute 3084 load 0.044363 is 13.4% of average load 0.330665 LDB: Average compute 0.011270 is 3.4% of average load 0.330665 LDB: TIME 101770 LOAD: AVG 0.330665 MAX 0.356356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101770 LOAD: AVG 0.330665 MAX 0.356356 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101770 LOAD: AVG 0.330665 MAX 0.348477 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101770 LDB: =============== DONE WITH MIGRATION ================ 101770 Info: useSync: 1 useProxySync: 0 PRESSURE: 49663500 -51.6607 -409.078 50.4623 -409.078 -394.485 11.9516 50.4623 11.9516 -146.908 GPRESSURE: 49663500 66.8572 -391.53 -47.3677 -271.408 -379.026 -189.095 55.0846 163.939 -153.04 PRESSAVG: 49663500 11.6174 41.2164 24.3396 41.2164 34.6384 -51.4687 24.3396 -51.4687 42.9962 GPRESSAVG: 49663500 8.92375 41.1715 22.6898 41.0621 33.2793 -52.0376 24.1681 -50.6167 42.6226 TIMING: 49663500 CPU: 101769, 0.00923765/step Wall: 101769, 0.00923765/step, 0.863464 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49663500 1911.9490 10374.6489 6887.4623 95.7323 -81551.8821 547.4949 0.0000 0.0000 24406.2964 -37328.2982 310.1584 -61734.5946 -37148.0910 308.8006 -197.6844 -155.0693 350378.7278 29.7507 28.2752 PRESSURE: 49664000 71.1894 318.038 65.3182 318.038 301.277 6.40363 65.3182 6.40363 -46.0066 GPRESSURE: 49664000 107.694 260.88 -40.3636 220.527 227.079 -17.176 212.104 -32.6403 87.2587 PRESSAVG: 49664000 54.6645 5.99161 -52.2538 5.99161 -24.8613 18.0492 -52.2538 18.0492 -11.5242 GPRESSAVG: 49664000 54.6972 8.35644 -50.8642 6.30326 -22.8108 20.8014 -53.1639 17.6579 -10.0736 TIMING: 49664000 CPU: 101773, 0.00927573/step Wall: 101773, 0.00927573/step, 0.865735 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49664000 1864.9558 10378.8701 6867.8711 81.5708 -81350.1601 620.6902 0.0000 0.0000 24390.9951 -37145.2070 309.9639 -61536.2021 -36971.6334 309.6799 108.8199 140.6770 350550.9186 6.0930 7.2710 PRESSURE: 49664500 -47.6432 235.892 221.296 235.892 -110.668 81.94 221.296 81.94 -347.435 GPRESSURE: 49664500 145.746 114.224 317.604 189.051 -111.109 -143.076 249.007 20.6555 -440.001 PRESSAVG: 49664500 27.4993 37.7036 -6.72999 37.7036 -72.1508 -34.7603 -6.72999 -34.7603 -18.2522 GPRESSAVG: 49664500 27.451 38.1597 -5.69322 38.6941 -71.5992 -36.5343 -8.31805 -34.4266 -18.8771 TIMING: 49664500 CPU: 101778, 0.00924287/step Wall: 101778, 0.00924287/step, 0.861384 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49664500 1893.0317 10422.0441 6893.2032 94.7155 -81395.8044 657.8944 0.0000 0.0000 24299.4699 -37135.4455 308.8008 -61434.9155 -36953.1992 309.9206 -168.5820 -135.1213 349280.6307 -20.9679 -21.0084 LDB: ============= START OF LOAD BALANCING ============== 101784 LDB: ============== END OF LOAD BALANCING =============== 101784 LDB: =============== DONE WITH MIGRATION ================ 101784 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101784 LDB: Largest compute 3083 load 0.045238 is 13.7% of average load 0.329815 LDB: Average compute 0.011249 is 3.4% of average load 0.329815 LDB: TIME 101784 LOAD: AVG 0.329815 MAX 0.358225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101784 LOAD: AVG 0.329815 MAX 0.358225 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101784 LOAD: AVG 0.329815 MAX 0.34681 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101784 LDB: =============== DONE WITH MIGRATION ================ 101784 Info: useSync: 1 useProxySync: 0 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 -454.703 -121.717 193.952 -121.717 15.2024 263.833 193.952 263.833 1.49922 GPRESSURE: 49665000 -373.402 -102.917 153.719 -152.115 -99.6861 164.588 132.441 301.253 61.3903 PRESSAVG: 49665000 36.119 -39.754 12.3871 -39.754 -21.2941 -12.5642 12.3871 -12.5642 -25.454 GPRESSAVG: 49665000 35.5628 -37.0045 11.1733 -43.1524 -20.6791 -12.8016 14.3745 -14.5411 -27.4807 TIMING: 49665000 CPU: 101783, 0.00926376/step Wall: 101783, 0.00926375/step, 0.862044 hours remaining, 3951.109375 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: 49665000 1926.8605 10416.7065 6927.0785 94.9595 -81468.9718 443.2721 0.0000 0.0000 24434.9483 -37225.1463 310.5225 -61660.0946 -37044.7986 310.1706 -146.0004 -137.2326 349942.9338 -3.5430 -4.1990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49665000 PRESSURE: 49665500 479.093 -11.9854 -120.696 -11.9854 296.126 51.2222 -120.696 51.2222 768.638 GPRESSURE: 49665500 617.609 1.20637 -270.26 -34.2453 269.791 227.622 -15.9023 38.4425 808.56 PRESSAVG: 49665500 54.5482 18.5792 -55.9672 18.5792 -44.5007 31.6024 -55.9672 31.6024 2.9222 GPRESSAVG: 49665500 54.0957 16.896 -55.2432 20.1605 -46.3909 30.7731 -57.1426 32.876 2.4501 TIMING: 49665500 CPU: 101787, 0.00925777/step Wall: 101787, 0.00925777/step, 0.860201 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49665500 1865.4046 10445.6573 6907.1687 84.9145 -81839.2959 760.8838 0.0000 0.0000 24543.9676 -37231.2994 311.9079 -61775.2670 -37053.0198 308.9552 514.6194 565.3200 349053.7640 4.3232 3.3850 PRESSURE: 49666000 -37.6592 -106.075 115.129 -106.075 4.28984 -161.204 115.129 -161.204 34.9452 GPRESSURE: 49666000 86.4162 1.93838 175.624 -74.5697 14.4434 -298.067 242.973 -123.721 -24.055 PRESSAVG: 49666000 9.09382 25.0761 -2.26024 25.0761 -34.5497 0.258847 -2.26024 0.258847 8.57178 GPRESSAVG: 49666000 6.94307 23.597 -0.319696 24.9227 -32.3212 -0.344673 -2.36316 -0.160324 7.94433 TIMING: 49666000 CPU: 101792, 0.00924728/step Wall: 101792, 0.00924728/step, 0.857942 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49666000 1895.5214 10363.8378 6911.9045 103.2894 -81354.0863 497.7248 0.0000 0.0000 24360.2627 -37221.5456 309.5734 -61581.8083 -37050.4794 309.2296 0.5253 25.6015 349693.1521 -5.6280 -5.8112 PRESSURE: 49666500 476.403 167.134 -256.881 167.134 62.5963 -46.4598 -256.881 -46.4598 -153.612 GPRESSURE: 49666500 476.389 43.8495 -165.544 63.6038 99.9875 -96.5302 -166.511 -2.98625 -118.979 PRESSAVG: 49666500 31.4196 24.7075 19.0447 24.7075 -59.2248 67.8862 19.0447 67.8862 34.4326 GPRESSAVG: 49666500 31.2687 25.1089 18.3904 24.2805 -61.9972 68.2133 22.0425 69.3644 34.7626 TIMING: 49666500 CPU: 101796, 0.00928042/step Wall: 101796, 0.00928042/step, 0.859728 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49666500 1922.0365 10440.8234 6851.7797 90.6161 -81794.6663 941.4568 0.0000 0.0000 24269.5032 -37278.4506 308.4200 -61547.9538 -37100.9451 308.5456 128.4625 152.4656 350984.4780 2.2091 1.3447 LDB: ============= START OF LOAD BALANCING ============== 101799 LDB: ============== END OF LOAD BALANCING =============== 101799 LDB: =============== DONE WITH MIGRATION ================ 101799 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101799 LDB: Largest compute 3084 load 0.042505 is 12.9% of average load 0.328275 LDB: Average compute 0.011201 is 3.4% of average load 0.328275 LDB: TIME 101799 LOAD: AVG 0.328275 MAX 0.359262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101799 LOAD: AVG 0.328275 MAX 0.359262 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101799 LOAD: AVG 0.328275 MAX 0.345925 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101799 LDB: =============== DONE WITH MIGRATION ================ 101799 Info: useSync: 1 useProxySync: 0 PRESSURE: 49667000 -97.4835 -0.763935 -379.405 -0.763935 -97.8564 -97.5176 -379.405 -97.5176 -329.495 GPRESSURE: 49667000 -43.4428 -4.19478 -397.796 86.3015 -104.795 -161.649 -269.858 21.9161 -270.409 PRESSAVG: 49667000 -8.1007 23.8021 -59.456 23.8021 -57.2609 9.37542 -59.456 9.37542 -20.9368 GPRESSAVG: 49667000 -8.6409 23.2231 -57.2064 23.966 -57.4428 9.62977 -60.307 8.66101 -21.4277 TIMING: 49667000 CPU: 101801, 0.00929144/step Wall: 101801, 0.00929144/step, 0.859459 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49667000 1916.5867 10444.1918 6872.2218 87.6759 -81416.1857 557.8533 0.0000 0.0000 24270.1806 -37267.4756 308.4286 -61537.6562 -37092.9206 309.1314 -174.9450 -139.5491 350111.5824 -28.7661 -29.1705 PRESSURE: 49667500 197.666 107.402 -233.101 107.402 114.616 61.1634 -233.101 61.1634 -897.359 GPRESSURE: 49667500 130.909 102.811 -122.446 116.899 150.438 39.0361 -226.813 -167.028 -838.832 PRESSAVG: 49667500 26.0649 29.8115 -7.70196 29.8115 -59.16 -12.1838 -7.70196 -12.1838 15.2522 GPRESSAVG: 49667500 27.5815 30.255 -8.27422 28.3481 -59.144 -11.9806 -5.47419 -11.2534 13.966 TIMING: 49667500 CPU: 101806, 0.0092811/step Wall: 101806, 0.0092811/step, 0.857213 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49667500 1887.3987 10442.5635 6860.5745 100.9748 -81565.2107 495.0854 0.0000 0.0000 24324.0188 -37454.5950 309.1128 -61778.6138 -37277.7597 308.8852 -195.0256 -185.8286 350526.7259 -5.9476 -5.8655 PRESSURE: 49668000 209.408 330.629 13.704 330.629 -48.3116 -142.145 13.704 -142.145 243.459 GPRESSURE: 49668000 332.239 316.444 46.9003 364.499 -82.2513 -189.262 -131.636 16.7006 142.751 PRESSAVG: 49668000 19.9173 14.9615 36.7393 14.9615 -23.2607 -24.2586 36.7393 -24.2586 -51.9023 GPRESSAVG: 49668000 19.6309 16.0142 37.1811 14.1525 -23.0156 -24.0948 35.9391 -24.5094 -50.6636 TIMING: 49668000 CPU: 101810, 0.00928165/step Wall: 101810, 0.00928165/step, 0.855974 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49668000 1916.7760 10409.5086 6854.7898 89.1256 -81386.3495 545.8660 0.0000 0.0000 24379.5068 -37190.7767 309.8179 -61570.2835 -37024.2542 308.8321 134.8519 130.9131 350579.9798 -18.4152 -18.0161 LDB: ============= START OF LOAD BALANCING ============== 101814 LDB: ============== END OF LOAD BALANCING =============== 101814 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101814 LDB: ============= START OF LOAD BALANCING ============== 101814 LDB: Largest compute 3083 load 0.043836 is 13.3% of average load 0.328908 LDB: Average compute 0.011235 is 3.4% of average load 0.328908 LDB: TIME 101814 LOAD: AVG 0.328908 MAX 0.358528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101814 LOAD: AVG 0.328908 MAX 0.358528 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101814 LOAD: AVG 0.328908 MAX 0.346644 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101814 LDB: =============== DONE WITH MIGRATION ================ 101814 Info: useSync: 1 useProxySync: 0 PRESSURE: 49668500 -247.27 -197.074 -89.4109 -197.074 -542.512 448.51 -89.4109 448.51 -28.8323 GPRESSURE: 49668500 -199.857 -234.931 -84.5657 -175.905 -342.966 450.58 42.1603 329.859 -141.739 PRESSAVG: 49668500 45.9438 -23.14 68.9777 -23.14 -17.1699 84.4447 68.9777 84.4447 -4.62327 GPRESSAVG: 49668500 44.851 -22.9011 67.762 -21.9391 -15.924 85.9213 66.6314 83.2711 -3.92962 TIMING: 49668500 CPU: 101815, 0.00926597/step Wall: 101815, 0.00926597/step, 0.853242 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49668500 1920.1094 10350.6017 6904.2175 94.0128 -81555.5482 778.8014 0.0000 0.0000 24234.1778 -37273.6277 307.9711 -61507.8054 -37097.6127 309.2747 -272.8717 -228.1871 350386.6373 8.0502 8.3324 PRESSURE: 49669000 -371.216 386.215 -169.304 386.215 -439.064 416.058 -169.304 416.058 29.3608 GPRESSURE: 49669000 -262.414 262.507 -79.7573 361.957 -373.226 289.504 75.6052 246.671 -41.5886 PRESSAVG: 49669000 44.8363 -50.3106 8.00406 -50.3106 -41.3384 -6.2885 8.00406 -6.2885 13.8993 GPRESSAVG: 49669000 45.1043 -49.3937 8.69351 -51.9714 -42.0756 -6.51629 9.33559 -7.34338 13.8533 TIMING: 49669000 CPU: 101820, 0.00923406/step Wall: 101820, 0.00923406/step, 0.849021 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49669000 1906.8661 10549.3388 6899.9381 112.0705 -81532.2164 612.1960 0.0000 0.0000 24507.6024 -36944.2047 311.4458 -61451.8070 -36771.3999 309.0475 -260.3062 -225.7429 350480.9784 5.7991 5.6273 PRESSURE: 49669500 65.2414 -5.06214 -399.654 -5.06214 369.72 272.721 -399.654 272.721 306.315 GPRESSURE: 49669500 238.172 34.3743 -271.083 -70.5069 212.618 320.541 -375.695 82.878 364.889 PRESSAVG: 49669500 76.4739 -7.18967 7.92717 -7.18967 -51.2242 -1.77142 7.92717 -1.77142 -13.3864 GPRESSAVG: 49669500 76.8043 -10.8113 7.42663 -7.43493 -50.6866 -1.22281 8.11413 -2.39496 -13.8213 TIMING: 49669500 CPU: 101824, 0.00923194/step Wall: 101824, 0.00923194/step, 0.847543 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49669500 1906.9794 10579.4108 6880.5538 89.2138 -81255.2939 690.4991 0.0000 0.0000 24317.2896 -36791.3473 309.0273 -61108.6369 -36625.1876 310.7429 247.0921 271.8927 350421.1137 3.9544 4.0988 LDB: ============= START OF LOAD BALANCING ============== 101829 LDB: ============== END OF LOAD BALANCING =============== 101829 LDB: =============== DONE WITH MIGRATION ================ 101829 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101829 LDB: Largest compute 454 load 0.043326 is 13.2% of average load 0.329210 LDB: Average compute 0.011220 is 3.4% of average load 0.329210 LDB: TIME 101829 LOAD: AVG 0.32921 MAX 0.353145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101829 LOAD: AVG 0.32921 MAX 0.353145 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101829 LOAD: AVG 0.32921 MAX 0.346394 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101829 LDB: =============== DONE WITH MIGRATION ================ 101829 Info: useSync: 1 useProxySync: 0 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 81.0825 -69.3397 351.824 -69.3397 214.089 255.256 351.824 255.256 44.8581 GPRESSURE: 49670000 91.1318 137.489 432.459 -6.64644 253.577 147.355 277.503 349.842 -31.2773 PRESSAVG: 49670000 89.959 -4.34354 -27.6507 -4.34354 -77.4242 -17.7634 -27.6507 -17.7634 -20.2305 GPRESSAVG: 49670000 87.3628 -3.52551 -26.5015 -6.21451 -78.5738 -17.8843 -26.1622 -17.1116 -20.6643 TIMING: 49670000 CPU: 101829, 0.00933878/step Wall: 101829, 0.00933878/step, 0.856054 hours remaining, 3951.109375 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: 49670000 1887.1739 10523.0273 6878.9413 92.9890 -81151.8914 467.1176 0.0000 0.0000 24324.6966 -36977.9458 309.1214 -61302.6424 -36803.1641 310.5324 113.3431 104.4772 350762.0866 -2.5652 -3.9584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49670000 PRESSURE: 49670500 99.8607 155.674 286.588 155.674 567.914 256.16 286.588 256.16 163.583 GPRESSURE: 49670500 181.016 123.422 364.323 273.019 439.893 215.029 214.519 256.586 300.612 PRESSAVG: 49670500 3.48875 26.6489 -5.57298 26.6489 36.7222 20.6207 -5.57298 20.6207 -22.4976 GPRESSAVG: 49670500 4.24077 25.5759 -5.0312 29.1073 35.0224 20.1231 -8.05929 19.2229 -23.1231 TIMING: 49670500 CPU: 101834, 0.00922405/step Wall: 101834, 0.00922405/step, 0.844257 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49670500 1886.8127 10492.8057 6894.1072 89.5083 -81611.7177 856.1337 0.0000 0.0000 24266.1537 -37126.1964 308.3774 -61392.3501 -36955.9685 309.5603 277.1192 307.1738 351368.0698 5.9045 5.3800 PRESSURE: 49671000 87.7196 -85.1789 -84.1786 -85.1789 -119.636 -0.233883 -84.1786 -0.233883 405.073 GPRESSURE: 49671000 270.676 139.623 -226.462 -41.4382 -48.8154 103.568 -75.0584 51.8673 259.344 PRESSAVG: 49671000 -11.2329 -53.0352 39.1728 -53.0352 10.3082 -38.3 39.1728 -38.3 40.9311 GPRESSAVG: 49671000 -13.553 -52.4571 40.3049 -54.6932 11.5068 -39.073 38.6922 -38.4914 40.7781 TIMING: 49671000 CPU: 101838, 0.00919822/step Wall: 101838, 0.00919822/step, 0.840615 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49671000 1931.8703 10404.1798 6878.4738 95.2863 -81567.6409 701.8822 0.0000 0.0000 24473.4736 -37082.4750 311.0121 -61555.9485 -36912.3968 309.8716 124.3854 160.4018 350771.9758 13.3354 12.9106 LDB: ============= START OF LOAD BALANCING ============== 101843 LDB: ============== END OF LOAD BALANCING =============== 101843 LDB: =============== DONE WITH MIGRATION ================ 101843 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101844 LDB: Largest compute 3084 load 0.041408 is 12.6% of average load 0.329644 LDB: Average compute 0.011230 is 3.4% of average load 0.329644 LDB: TIME 101844 LOAD: AVG 0.329644 MAX 0.350604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101844 LOAD: AVG 0.329644 MAX 0.350604 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101844 LOAD: AVG 0.329644 MAX 0.347517 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101844 LDB: =============== DONE WITH MIGRATION ================ 101844 Info: useSync: 1 useProxySync: 0 PRESSURE: 49671500 136.901 120.401 -92.8701 120.401 -57.1521 240.994 -92.8701 240.994 -170.886 GPRESSURE: 49671500 102.376 154.633 -140.297 71.7412 -4.03894 60.4406 -65.9833 256.291 -149.413 PRESSAVG: 49671500 31.8252 -7.33438 1.32904 -7.33438 -50.8964 45.5593 1.32904 45.5593 -10.2233 GPRESSAVG: 49671500 34.4154 -7.77315 1.04093 -8.30771 -52.1939 43.799 3.15496 47.1492 -11.1854 TIMING: 49671500 CPU: 101843, 0.00924635/step Wall: 101843, 0.00924635/step, 0.84373 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49671500 1926.9451 10456.2884 6901.0570 102.0078 -81483.9479 714.3701 0.0000 0.0000 24333.7625 -37049.5172 309.2366 -61383.2797 -36875.3060 310.6240 -30.3790 -17.0255 349819.0610 -9.7648 -9.6546 PRESSURE: 49672000 57.7776 123.724 240.944 123.724 -6.52898 -128.004 240.944 -128.004 405.534 GPRESSURE: 49672000 55.6361 73.6891 223.04 61.3627 36.7482 24.5497 188.322 -304.833 370.747 PRESSAVG: 49672000 22.6579 18.6098 22.3418 18.6098 -34.8482 8.38567 22.3418 8.38567 6.48195 GPRESSAVG: 49672000 22.8832 17.9963 21.5346 16.2333 -35.3029 9.37902 20.1197 6.5961 8.39808 TIMING: 49672000 CPU: 101847, 0.00926646/step Wall: 101847, 0.00926646/step, 0.844278 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49672000 1982.8596 10441.4469 6855.3919 91.0030 -81794.4751 769.2466 0.0000 0.0000 24519.9954 -37134.5316 311.6033 -61654.5270 -36970.8677 310.2019 152.2609 154.3770 349350.9901 -1.9028 -1.3405 PRESSURE: 49672500 -592.403 -232.631 -20.0969 -232.631 -619.888 -74.5893 -20.0969 -74.5893 -153.416 GPRESSURE: 49672500 -679.733 -279.114 -151.013 -292.491 -424.746 14.8739 51.0227 -134.931 -190.843 PRESSAVG: 49672500 39.9339 -26.1855 47.407 -26.1855 -33.1825 -46.0837 47.407 -46.0837 17.5423 GPRESSAVG: 49672500 39.5121 -27.6699 46.5731 -24.9039 -31.3281 -44.5314 47.253 -43.7622 18.1973 TIMING: 49672500 CPU: 101852, 0.00924261/step Wall: 101852, 0.00924261/step, 0.840821 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49672500 1901.1465 10460.8633 6860.4893 97.3952 -81432.8250 500.9003 0.0000 0.0000 24337.4105 -37274.6200 309.2830 -61612.0305 -37085.3610 310.0805 -455.2356 -431.7741 351057.3883 8.0979 8.7938 LDB: ============= START OF LOAD BALANCING ============== 101858 LDB: ============== END OF LOAD BALANCING =============== 101858 LDB: =============== DONE WITH MIGRATION ================ 101858 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101859 LDB: Largest compute 3083 load 0.042364 is 12.9% of average load 0.329358 LDB: Average compute 0.011248 is 3.4% of average load 0.329358 LDB: TIME 101859 LOAD: AVG 0.329358 MAX 0.360886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101859 LOAD: AVG 0.329358 MAX 0.360886 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101859 LOAD: AVG 0.329358 MAX 0.346748 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101859 LDB: =============== DONE WITH MIGRATION ================ 101859 Info: useSync: 1 useProxySync: 0 PRESSURE: 49673000 437.434 192.214 49.4487 192.214 762.796 -310.218 49.4487 -310.218 -259.529 GPRESSURE: 49673000 495.145 318.073 -101.111 143.964 696.95 -407.258 51.9957 -124.109 -245.598 PRESSAVG: 49673000 -29.8637 -60.946 -41.3171 -60.946 17.4464 2.52126 -41.3171 2.52126 4.03156 GPRESSAVG: 49673000 -29.9345 -61.6492 -44.5807 -60.546 18.7293 3.79983 -39.5418 2.51912 3.93377 TIMING: 49673000 CPU: 101857, 0.00921889/step Wall: 101857, 0.00921889/step, 0.837382 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49673000 1903.8372 10335.6609 6842.5522 96.9029 -81970.0141 867.3272 0.0000 0.0000 24550.4203 -37373.3134 311.9899 -61923.7336 -37195.3330 308.2503 313.5669 315.4991 349242.4364 -2.7953 -2.4238 PRESSURE: 49673500 -299.983 -120.944 226.018 -120.944 -192.001 -425.336 226.018 -425.336 184.248 GPRESSURE: 49673500 -255.982 95.293 269.309 -202.747 -266.92 -292.49 66.4688 -382.392 243.299 PRESSAVG: 49673500 -2.98075 -35.6933 56.073 -35.6933 34.9952 -45.1596 56.073 -45.1596 -6.38731 GPRESSAVG: 49673500 -2.9343 -37.8324 55.922 -36.0863 33.1525 -45.3656 56.2715 -44.9421 -6.10359 TIMING: 49673500 CPU: 101861, 0.00924162/step Wall: 101861, 0.00924162/step, 0.838163 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49673500 1874.1531 10404.9718 6858.9324 102.9714 -81513.8563 592.5514 0.0000 0.0000 24185.4447 -37494.8316 307.3518 -61680.2763 -37334.4706 308.0931 -102.5786 -93.2010 350764.0331 8.5424 8.0382 PRESSURE: 49674000 -289.315 330.497 68.0799 330.497 -179.712 -100.266 68.0799 -100.266 101.023 GPRESSURE: 49674000 -220.524 431.983 197.851 150.034 -210.086 -70.5864 202.638 -123.761 65.9424 PRESSAVG: 49674000 29.2552 11.5479 54.752 11.5479 -20.1285 9.19191 54.752 9.19191 -8.68415 GPRESSAVG: 49674000 27.1805 11.8657 54.4738 10.7943 -19.1173 9.1784 57.356 7.6798 -7.91303 TIMING: 49674000 CPU: 101866, 0.00928272/step Wall: 101866, 0.00928272/step, 0.840602 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49674000 1921.5328 10437.9369 6882.2314 80.9722 -81386.4509 445.9236 0.0000 0.0000 24419.9075 -37197.9464 310.3314 -61617.8539 -37014.5017 308.7954 -122.6680 -121.5556 348657.5967 0.1475 0.0501 PRESSURE: 49674500 -432.842 -68.5344 434.516 -68.5344 212.986 -61.8439 434.516 -61.8439 -370 GPRESSURE: 49674500 -482.014 -146.827 319.679 -80.7844 209.601 -206.623 249.778 -186.417 -320.157 PRESSAVG: 49674500 73.454 -19.4034 25.9142 -19.4034 -2.87828 -19.4148 25.9142 -19.4148 -11.1561 GPRESSAVG: 49674500 73.0757 -17.5011 25.886 -17.1067 -3.65521 -20.6694 24.5386 -20.2958 -12.7128 TIMING: 49674500 CPU: 101871, 0.00925488/step Wall: 101871, 0.00925488/step, 0.836796 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49674500 1873.4442 10497.2750 6896.3468 95.4758 -81458.9485 550.6523 0.0000 0.0000 24214.2664 -37331.4880 307.7180 -61545.7544 -37158.1143 308.6247 -196.6189 -197.5234 347442.2062 19.8065 18.9026 LDB: ============= START OF LOAD BALANCING ============== 101873 LDB: ============== END OF LOAD BALANCING =============== 101873 LDB: =============== DONE WITH MIGRATION ================ 101873 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101873 LDB: Largest compute 454 load 0.042366 is 12.8% of average load 0.330173 LDB: Average compute 0.011286 is 3.4% of average load 0.330173 LDB: TIME 101873 LOAD: AVG 0.330173 MAX 0.357288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101873 LOAD: AVG 0.330173 MAX 0.357288 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101873 LOAD: AVG 0.330173 MAX 0.348045 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101873 LDB: =============== DONE WITH MIGRATION ================ 101873 Info: useSync: 1 useProxySync: 0 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 -146.746 -79.8102 -97.5839 -79.8102 392.312 -471.908 -97.5839 -471.908 -4.17198 GPRESSURE: 49675000 -42.2081 15.5448 -185.323 -169.187 268.153 -273.244 79.3819 -459.355 86.4919 PRESSAVG: 49675000 68.1413 -42.1186 8.10218 -42.1186 -46.2804 19.5192 8.10218 19.5192 10.2568 GPRESSAVG: 49675000 68.2119 -43.5392 8.42561 -42.1532 -42.9257 18.8505 11.3482 20.6327 9.81933 TIMING: 49675000 CPU: 101875, 0.00931487/step Wall: 101875, 0.00931487/step, 0.840926 hours remaining, 3951.109375 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: 49675000 1898.5668 10535.9740 6844.4580 79.6157 -81419.1575 653.8960 0.0000 0.0000 24400.1730 -37006.4740 310.0806 -61406.6470 -36823.3013 309.7081 80.4649 104.1457 349187.4675 10.7059 11.7018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49675000 PRESSURE: 49675500 -311.442 249.604 -351.778 249.604 -289.003 64.7433 -351.778 64.7433 -828.763 GPRESSURE: 49675500 -377.413 202.837 -199.327 250.047 -308.586 149.923 -441.861 152.465 -737.944 PRESSAVG: 49675500 48.9235 -97.1515 -16.2915 -97.1515 -104.383 -33.7223 -16.2915 -33.7223 11.3641 GPRESSAVG: 49675500 48.6718 -95.0438 -16.899 -99.9925 -105.164 -34.1105 -14.9126 -33.4459 9.29719 TIMING: 49675500 CPU: 101880, 0.00924665/step Wall: 101880, 0.00924665/step, 0.833483 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49675500 1981.0184 10615.8567 6835.0863 91.9374 -81141.3345 497.6867 0.0000 0.0000 24353.5456 -36766.2035 309.4880 -61119.7491 -36604.8861 310.6919 -476.4025 -474.6478 350214.8072 -14.6986 -15.7318 PRESSURE: 49676000 94.5432 309.053 -139.231 309.053 -82.594 -162.611 -139.231 -162.611 -82.7823 GPRESSURE: 49676000 15.7572 156.451 -198.879 71.8237 60.8528 -236.859 -244.912 -166.856 -47.349 PRESSAVG: 49676000 6.01589 -57.1437 -50.0472 -57.1437 -46.4056 -25.2706 -50.0472 -25.2706 24.3071 GPRESSAVG: 49676000 5.60416 -58.4406 -47.5117 -56.6208 -45.7297 -25.1932 -52.2523 -23.5297 23.497 TIMING: 49676000 CPU: 101884, 0.00923468/step Wall: 101884, 0.00923468/step, 0.831121 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49676000 1948.0670 10468.8788 6862.9946 98.6432 -81268.5960 518.5377 0.0000 0.0000 24267.2106 -37104.2641 308.3909 -61371.4747 -36940.7427 310.4793 -23.6110 9.7536 349903.7751 -5.3609 -5.5429 LDB: ============= START OF LOAD BALANCING ============== 101888 LDB: ============== END OF LOAD BALANCING =============== 101888 LDB: =============== DONE WITH MIGRATION ================ 101888 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101888 LDB: Largest compute 454 load 0.048597 is 14.8% of average load 0.329450 LDB: Average compute 0.011220 is 3.4% of average load 0.329450 LDB: TIME 101888 LOAD: AVG 0.32945 MAX 0.351109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101888 LOAD: AVG 0.32945 MAX 0.351109 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101888 LOAD: AVG 0.32945 MAX 0.347234 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101888 LDB: =============== DONE WITH MIGRATION ================ 101888 Info: useSync: 1 useProxySync: 0 PRESSURE: 49676500 -291.456 -129.56 21.4909 -129.56 135.355 -288.596 21.4909 -288.596 -430.386 GPRESSURE: 49676500 -155.025 -65.9908 56.7766 -70.443 30.0076 -184.627 61.6045 -304.357 -445.14 PRESSAVG: 49676500 77.9172 -55.1032 -52.0103 -55.1032 -143.44 -60.9265 -52.0103 -60.9265 1.20724 GPRESSAVG: 49676500 78.6859 -55.0392 -52.3866 -54.9153 -143.369 -60.0254 -50.6795 -62.2507 0.318323 TIMING: 49676500 CPU: 101889, 0.00925995/step Wall: 101889, 0.00925995/step, 0.83211 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49676500 1929.5554 10517.0113 6813.1296 95.3815 -81269.6102 419.9931 0.0000 0.0000 24362.6187 -37131.9205 309.6033 -61494.5393 -36949.6205 309.9785 -195.4959 -190.0524 349932.1021 -21.4385 -21.4549 PRESSURE: 49677000 -105.422 -241.1 -50.2899 -241.1 -127.93 -125.818 -50.2899 -125.818 365.948 GPRESSURE: 49677000 -118.477 -329.274 67.149 -102.267 -142.216 -181.449 -99.81 -57.3048 387.585 PRESSAVG: 49677000 72.3715 -55.9022 -41.0057 -55.9022 -38.9787 -26.6619 -41.0057 -26.6619 6.8205 GPRESSAVG: 49677000 73.0246 -54.5737 -40.555 -56.0467 -39.4586 -27.0087 -41.8279 -26.5757 6.95235 TIMING: 49677000 CPU: 101894, 0.00926542/step Wall: 101894, 0.00926542/step, 0.831314 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49677000 1882.2019 10464.2245 6858.1274 84.1262 -81275.0638 497.6568 0.0000 0.0000 24449.9884 -37038.7388 310.7136 -61488.7272 -36867.8217 310.3072 44.1987 42.2974 350670.7480 13.4044 13.5061 PRESSURE: 49677500 -177.63 116.105 -17.3338 116.105 117.641 -196.864 -17.3338 -196.864 149.178 GPRESSURE: 49677500 -173.611 74.9375 124.364 68.1044 202.916 -399.735 -92.3055 -146.476 101.998 PRESSAVG: 49677500 54.6685 -32.8978 0.0628899 -32.8978 -41.2198 -37.5915 0.0628899 -37.5915 7.07197 GPRESSAVG: 49677500 55.5558 -36.3971 0.291529 -33.2721 -44.248 -38.3367 -2.22047 -36.6073 6.79085 TIMING: 49677500 CPU: 101898, 0.00931577/step Wall: 101898, 0.00931577/step, 0.834538 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49677500 1846.2742 10527.9789 6915.1738 84.4329 -81314.4548 555.4133 0.0000 0.0000 24375.4206 -37009.7612 309.7660 -61385.1818 -36830.5446 310.0982 29.7298 43.7679 349610.3386 6.8402 6.0329 LDB: ============= START OF LOAD BALANCING ============== 101903 LDB: ============== END OF LOAD BALANCING =============== 101903 LDB: =============== DONE WITH MIGRATION ================ 101903 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101903 LDB: Largest compute 3083 load 0.045754 is 13.9% of average load 0.328479 LDB: Average compute 0.011213 is 3.4% of average load 0.328479 LDB: TIME 101903 LOAD: AVG 0.328479 MAX 0.357189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101903 LOAD: AVG 0.328479 MAX 0.357189 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101903 LOAD: AVG 0.328479 MAX 0.345759 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101903 LDB: =============== DONE WITH MIGRATION ================ 101903 Info: useSync: 1 useProxySync: 0 PRESSURE: 49678000 285.379 156.045 -47.8265 156.045 430.931 51.9766 -47.8265 51.9766 228.116 GPRESSURE: 49678000 505.052 250.079 -6.93183 118.27 443.608 -71.4954 11.3903 145.848 54.5169 PRESSAVG: 49678000 40.302 -47.638 -17.4631 -47.638 -33.5033 34.5439 -17.4631 34.5439 1.7764 GPRESSAVG: 49678000 39.9646 -47.2651 -18.3158 -47.7851 -34.2744 37.205 -18.3467 34.1325 1.76561 TIMING: 49678000 CPU: 101903, 0.00935407/step Wall: 101903, 0.00935407/step, 0.83667 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49678000 1824.1586 10548.5420 6906.5645 85.7291 -81365.9485 611.4520 0.0000 0.0000 24502.6271 -36886.8753 311.3826 -61389.5023 -36706.0517 310.5356 314.8086 334.3921 350497.1356 2.8584 2.4852 PRESSURE: 49678500 469.94 55.6753 193.212 55.6753 94.6292 -89.0118 193.212 -89.0118 -8.44657 GPRESSURE: 49678500 423.282 53.1873 135.826 79.0967 147.296 -165.418 208.242 -26.8098 -42.5542 PRESSAVG: 49678500 1.01819 26.0288 -51.792 26.0288 -6.11064 -35.4869 -51.792 -35.4869 -7.96236 GPRESSAVG: 49678500 0.880207 23.3578 -51.3491 25.4055 -4.8695 -35.3901 -52.5555 -35.3117 -8.02162 TIMING: 49678500 CPU: 101908, 0.00927383/step Wall: 101908, 0.00927383/step, 0.828205 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49678500 1906.3688 10496.8533 6890.5772 91.2638 -81520.9914 772.5325 0.0000 0.0000 24402.9103 -36960.4855 310.1154 -61363.3957 -36780.7268 310.4376 185.3742 176.0079 350304.9680 -4.3516 -4.0036 PRESSURE: 49679000 -106.111 -17.9249 -136.945 -17.9249 279.333 -18.9594 -136.945 -18.9594 389.216 GPRESSURE: 49679000 -57.334 57.9139 57.2101 3.05341 347.874 19.9914 -346.495 50.1766 310.086 PRESSAVG: 49679000 13.3484 0.446862 -36.484 0.446862 -10.5097 36.7549 -36.484 36.7549 10.5693 GPRESSAVG: 49679000 13.1092 1.17115 -36.8595 0.353142 -11.2875 38.509 -35.1447 34.5639 10.1266 TIMING: 49679000 CPU: 101912, 0.00929664/step Wall: 101912, 0.00929664/step, 0.82895 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49679000 1858.0735 10390.6076 6815.0737 90.4120 -81741.0069 656.8434 0.0000 0.0000 24412.3469 -37517.6496 310.2353 -61929.9966 -37331.7112 309.2144 187.4796 200.2088 349339.0695 4.4693 3.9828 LDB: ============= START OF LOAD BALANCING ============== 101918 LDB: ============== END OF LOAD BALANCING =============== 101918 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101918 LDB: ============= START OF LOAD BALANCING ============== 101918 LDB: Largest compute 3083 load 0.049441 is 15.0% of average load 0.329156 LDB: Average compute 0.011268 is 3.4% of average load 0.329156 LDB: TIME 101918 LOAD: AVG 0.329156 MAX 0.356416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101918 LOAD: AVG 0.329156 MAX 0.356416 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101918 LOAD: AVG 0.329156 MAX 0.34706 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101918 LDB: =============== DONE WITH MIGRATION ================ 101918 Info: useSync: 1 useProxySync: 0 PRESSURE: 49679500 641.541 -206.837 447.904 -206.837 632.487 -8.54495 447.904 -8.54495 -165.209 GPRESSURE: 49679500 729.301 -154.133 403.4 -61.509 574.609 -5.67631 428.983 -66.5316 -103.359 PRESSAVG: 49679500 1.38531 38.1216 -52.2569 38.1216 -28.4456 -29.3042 -52.2569 -29.3042 30.9636 GPRESSAVG: 49679500 2.34235 37.803 -52.8621 37.9434 -30.8533 -29.2683 -51.714 -29.7886 30.2109 TIMING: 49679500 CPU: 101917, 0.00934166/step Wall: 101917, 0.00934166/step, 0.831668 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49679500 1873.3577 10347.8899 6892.6567 93.9226 -81801.4210 815.1400 0.0000 0.0000 24296.5464 -37481.9077 308.7637 -61778.4541 -37301.4097 309.2391 369.6061 400.1835 349212.5925 1.3011 0.5667 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 255.443 -330.926 154.887 -330.926 210.165 -292.469 154.887 -292.469 151.85 GPRESSURE: 49680000 207.733 -338.508 154.655 -243.787 316.097 -294.93 201.602 -271.632 140.494 PRESSAVG: 49680000 55.0547 -57.6686 -26.9748 -57.6686 -65.2755 -13.2918 -26.9748 -13.2918 -0.953352 GPRESSAVG: 49680000 55.2937 -58.0277 -23.4593 -57.2266 -63.8209 -13.8517 -25.6601 -13.6327 -1.19201 TIMING: 49680000 CPU: 101922, 0.00950444/step Wall: 101922, 0.00950444/step, 0.844839 hours remaining, 3951.109375 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: 49680000 1838.1778 10537.6425 6877.6268 102.4402 -81702.5892 805.5383 0.0000 0.0000 24091.3124 -37449.8512 306.1555 -61541.1636 -37276.4975 308.5383 205.8192 221.4410 349993.7927 -3.7247 -3.2397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49680000 PRESSURE: 49680500 136.198 -309.542 286.483 -309.542 67.8491 -58.4474 286.483 -58.4474 521.056 GPRESSURE: 49680500 178.405 -296.004 219.126 -362.575 -60.2541 -146.797 151.504 146.974 664.26 PRESSAVG: 49680500 -13.4004 -65.1505 -7.89229 -65.1505 -53.2025 -10.0406 -7.89229 -10.0406 -1.66246 GPRESSAVG: 49680500 -13.3961 -66.0365 -8.10022 -62.3207 -51.285 -10.6576 -7.56998 -10.4673 -0.117118 TIMING: 49680500 CPU: 101926, 0.0093449/step Wall: 101926, 0.0093449/step, 0.82936 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49680500 1871.3035 10417.6768 6871.6747 89.4172 -81565.5944 633.2429 0.0000 0.0000 24420.1788 -37262.1005 310.3348 -61682.2793 -37081.4392 309.4379 241.7010 260.8036 350121.3340 -22.7551 -21.5994 LDB: ============= START OF LOAD BALANCING ============== 101933 LDB: ============== END OF LOAD BALANCING =============== 101933 LDB: =============== DONE WITH MIGRATION ================ 101933 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101933 LDB: Largest compute 3084 load 0.042520 is 12.9% of average load 0.329977 LDB: Average compute 0.011259 is 3.4% of average load 0.329977 LDB: TIME 101933 LOAD: AVG 0.329977 MAX 0.356884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101933 LOAD: AVG 0.329977 MAX 0.356884 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101933 LOAD: AVG 0.329977 MAX 0.347543 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101933 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101933 PRESSURE: 49681000 -288.879 -25.7492 -304.456 -25.7492 -647.732 216.753 -304.456 216.753 -396.144 GPRESSURE: 49681000 -275.057 -100.609 -259.929 -81.9973 -509.397 186.158 -204.031 310.334 -505.4 PRESSAVG: 49681000 28.5244 -51.0159 -80.2338 -51.0159 -27.5222 42.1258 -80.2338 42.1258 12.007 GPRESSAVG: 49681000 28.5404 -49.5023 -80.4533 -52.0254 -28.1123 43.2818 -77.2635 43.8366 11.1321 TIMING: 49681000 CPU: 101931, 0.00931979/step Wall: 101931, 0.00931979/step, 0.825837 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49681000 1989.1566 10455.8666 6906.8703 98.4225 -81735.5705 671.4572 0.0000 0.0000 24417.6190 -37196.1782 310.3023 -61613.7972 -37018.5262 309.9472 -444.2515 -429.9515 349205.1918 4.3364 3.8534 PRESSURE: 49681500 139.083 -115.583 89.9604 -115.583 -214.044 196.273 89.9604 196.273 106.909 GPRESSURE: 49681500 63.9009 -169.656 78.0457 -71.9541 -162.767 190.778 92.3665 179.799 144.782 PRESSAVG: 49681500 33.9543 -43.3778 -1.57038 -43.3778 -27.1015 -14.1487 -1.57038 -14.1487 0.600441 GPRESSAVG: 49681500 35.342 -43.179 -1.20884 -45.1636 -26.8184 -14.8509 -2.90446 -15.736 -0.152171 TIMING: 49681500 CPU: 101936, 0.00927626/step Wall: 101936, 0.00927626/step, 0.820691 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49681500 1842.9338 10492.3840 6815.7653 92.3267 -81555.6256 703.6527 0.0000 0.0000 24435.6630 -37172.9002 310.5316 -61608.5631 -36995.0387 310.4445 10.6491 15.3053 349180.5131 2.4844 2.7905 PRESSURE: 49682000 -250.933 -6.43294 -78.7917 -6.43294 -418.886 -352.179 -78.7917 -352.179 1045.01 GPRESSURE: 49682000 -125.842 52.1397 -77.891 -177.145 -248.187 -346.591 -160.549 -218.157 858.333 PRESSAVG: 49682000 10.6866 -68.7116 30.4371 -68.7116 -36.4398 -45.8404 30.4371 -45.8404 -30.667 GPRESSAVG: 49682000 8.49248 -69.6956 29.7395 -70.4221 -36.1823 -45.9709 30.499 -44.9539 -27.9445 TIMING: 49682000 CPU: 101940, 0.00928679/step Wall: 101940, 0.00928679/step, 0.820333 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49682000 1939.4937 10346.0727 6790.2481 85.3852 -81754.1468 774.3341 0.0000 0.0000 24286.2527 -37532.3603 308.6329 -61818.6130 -37356.0561 308.4988 125.0648 161.4348 349697.3936 -18.8068 -18.5448 PRESSURE: 49682500 -143.968 -35.0197 -428.113 -35.0197 -527.103 -171.157 -428.113 -171.157 -154.34 GPRESSURE: 49682500 -128.953 35.5072 -251.425 12.327 -433.492 -200.224 -286.267 -28.4928 -187.907 PRESSAVG: 49682500 70.6398 -14.604 17.1335 -14.604 -25.9038 0.416256 17.1335 0.416256 -14.2013 GPRESSAVG: 49682500 71.1102 -13.3263 17.4474 -14.7217 -28.0373 -1.52713 17.8238 -0.215596 -13.299 TIMING: 49682500 CPU: 101945, 0.00925096/step Wall: 101945, 0.00925096/step, 0.815883 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49682500 1945.3076 10561.7959 6867.1642 95.7364 -81704.7675 830.3209 0.0000 0.0000 24370.4976 -37033.9450 309.7035 -61404.4426 -36861.3677 309.5778 -275.1370 -250.1170 349156.4563 10.1783 9.9246 LDB: ============= START OF LOAD BALANCING ============== 101947 LDB: ============== END OF LOAD BALANCING =============== 101947 LDB: =============== DONE WITH MIGRATION ================ 101947 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101948 LDB: Largest compute 454 load 0.041918 is 12.7% of average load 0.330021 LDB: Average compute 0.011255 is 3.4% of average load 0.330021 LDB: TIME 101948 LOAD: AVG 0.330021 MAX 0.359548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101948 LOAD: AVG 0.330021 MAX 0.359548 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101948 LOAD: AVG 0.330021 MAX 0.347686 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101948 LDB: =============== DONE WITH MIGRATION ================ 101948 Info: useSync: 1 useProxySync: 0 PRESSURE: 49683000 135.102 116.471 328.193 116.471 90.9554 -410.655 328.193 -410.655 -141.092 GPRESSURE: 49683000 89.5556 231.662 215.505 103.407 56.5193 -408.043 211.542 -466.349 51.1533 PRESSAVG: 49683000 51.4006 2.09524 -2.20694 2.09524 -23.7932 -8.48652 -2.20694 -8.48652 13.6001 GPRESSAVG: 49683000 52.5228 1.67335 -3.67233 4.18773 -21.9961 -8.52835 -2.64921 -8.53195 12.0283 TIMING: 49683000 CPU: 101950, 0.00925663/step Wall: 101950, 0.00925663/step, 0.815097 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49683000 1889.9494 10469.0369 6863.8824 102.7315 -81210.3621 472.6025 0.0000 0.0000 24372.5353 -37039.6240 309.7294 -61412.1594 -36859.1154 310.3864 28.3219 65.7427 349044.2958 13.7358 14.1850 PRESSURE: 49683500 346.279 118.897 356.058 118.897 368.049 -169.394 356.058 -169.394 203.75 GPRESSURE: 49683500 297.444 153.568 413.442 183.614 512.235 -174.41 245.07 -335.711 162.558 PRESSAVG: 49683500 -22.3229 -7.41374 -2.54404 -7.41374 -68.5427 -33.4233 -2.54404 -33.4233 -0.320828 GPRESSAVG: 49683500 -23.3472 -8.67312 -1.40331 -8.38086 -68.4701 -34.3096 -3.45767 -31.6703 -1.46801 TIMING: 49683500 CPU: 101954, 0.00926009/step Wall: 101954, 0.00926009/step, 0.814117 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49683500 1905.3621 10417.1034 6888.4224 89.4533 -81478.7344 704.6237 0.0000 0.0000 24197.6029 -37276.1666 307.5063 -61473.7695 -37100.5848 309.4609 306.0261 324.0789 349502.6320 -30.3955 -31.0951 PRESSURE: 49684000 305.085 55.2858 172.3 55.2858 236.837 -131.959 172.3 -131.959 -676.262 GPRESSURE: 49684000 316.452 70.4687 212.642 69.3764 276.855 -68.6576 126.73 -162.47 -679.298 PRESSAVG: 49684000 -3.2552 10.6427 -37.1981 10.6427 -21.5803 -45.7168 -37.1981 -45.7168 -3.35528 GPRESSAVG: 49684000 -2.60613 9.25603 -36.46 11.9211 -22.9111 -45.2073 -37.4255 -47.8674 -3.7498 TIMING: 49684000 CPU: 101959, 0.00927909/step Wall: 101959, 0.00927909/step, 0.814498 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49684000 1866.4232 10456.4644 6845.8130 96.6999 -81523.6383 446.3260 0.0000 0.0000 24265.4504 -37546.4614 308.3685 -61811.9118 -37366.8397 308.6852 -44.7801 -28.6635 349230.8402 -9.3969 -9.7557 LDB: ============= START OF LOAD BALANCING ============== 101962 LDB: ============== END OF LOAD BALANCING =============== 101962 LDB: =============== DONE WITH MIGRATION ================ 101962 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101963 LDB: Largest compute 3084 load 0.044767 is 13.6% of average load 0.330266 LDB: Average compute 0.011277 is 3.4% of average load 0.330266 LDB: TIME 101963 LOAD: AVG 0.330266 MAX 0.360225 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101963 LOAD: AVG 0.330266 MAX 0.360225 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101963 LOAD: AVG 0.330266 MAX 0.348128 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101963 LDB: =============== DONE WITH MIGRATION ================ 101963 Info: useSync: 1 useProxySync: 0 PRESSURE: 49684500 316.815 241.846 146.121 241.846 734.856 152.328 146.121 152.328 348.699 GPRESSURE: 49684500 351.188 251.167 17.5154 135.647 740.399 169.664 66.7624 187.168 380.191 PRESSAVG: 49684500 0.653297 -1.64824 12.0967 -1.64824 4.39404 -57.45 12.0967 -57.45 -21.3618 GPRESSAVG: 49684500 -0.0724911 -0.586213 10.9611 -4.65917 6.04873 -59.1433 13.2723 -56.8373 -20.5094 TIMING: 49684500 CPU: 101964, 0.00932077/step Wall: 101964, 0.00932077/step, 0.816862 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49684500 1873.8937 10475.1843 6811.8104 93.5266 -81521.0272 763.3194 0.0000 0.0000 24376.2551 -37127.0378 309.7766 -61503.2929 -36958.0544 308.0583 466.7900 490.5929 349343.9817 -5.4381 -4.8444 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 -66.2443 232.725 150.098 232.725 202.369 121.184 150.098 121.184 986.273 GPRESSURE: 49685000 36.8362 219.553 55.4602 435.432 189.599 -8.81267 115.724 192.886 937.942 PRESSAVG: 49685000 53.0971 34.7361 -16.2474 34.7361 -35.8343 -66.555 -16.2474 -66.555 8.80784 GPRESSAVG: 49685000 52.5832 34.6031 -16.2721 34.3688 -35.3251 -65.0545 -17.6808 -65.7461 7.61315 TIMING: 49685000 CPU: 101968, 0.00923401/step Wall: 101968, 0.00923401/step, 0.807976 hours remaining, 3951.109375 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: 49685000 1903.3444 10342.8808 6815.4535 93.2025 -81537.3455 665.3166 0.0000 0.0000 24194.3551 -37522.7927 307.4650 -61717.1478 -37353.8257 308.8688 374.1325 388.1256 349919.0707 8.6902 8.2904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49685000 PRESSURE: 49685500 378.509 -45.4928 -40.005 -45.4928 780.662 37.1607 -40.005 37.1607 75.9259 GPRESSURE: 49685500 520.894 -161.399 37.0016 -44.6667 618.315 21.4871 -44.9662 -108.588 126.676 PRESSAVG: 49685500 13.7758 6.65238 -0.984277 6.65238 -8.03552 -2.93063 -0.984277 -2.93063 9.52996 GPRESSAVG: 49685500 14.6479 6.54253 -1.11275 8.36754 -7.83906 -4.07354 -0.124977 -1.91926 11.1386 TIMING: 49685500 CPU: 101973, 0.00924515/step Wall: 101973, 0.00924515/step, 0.807667 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49685500 1876.0280 10504.5310 6858.8312 86.7085 -81619.4529 669.4563 0.0000 0.0000 24137.4520 -37486.4459 306.7419 -61623.8979 -37321.5095 308.8527 411.6990 421.9618 348014.9848 5.0901 5.9825 LDB: ============= START OF LOAD BALANCING ============== 101977 LDB: ============== END OF LOAD BALANCING =============== 101977 LDB: =============== DONE WITH MIGRATION ================ 101977 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101977 LDB: Largest compute 3084 load 0.043903 is 13.3% of average load 0.330447 LDB: Average compute 0.011287 is 3.4% of average load 0.330447 LDB: TIME 101977 LOAD: AVG 0.330447 MAX 0.360835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101977 LOAD: AVG 0.330447 MAX 0.360835 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101977 LOAD: AVG 0.330447 MAX 0.348161 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101977 LDB: =============== DONE WITH MIGRATION ================ 101977 Info: useSync: 1 useProxySync: 0 PRESSURE: 49686000 445.228 350.729 368.369 350.729 594.029 -0.620656 368.369 -0.620656 -171.704 GPRESSURE: 49686000 491.147 369.584 390.589 372.495 515.437 -84.0317 112.384 -164.219 -44.5531 PRESSAVG: 49686000 7.02457 -18.6575 23.8814 -18.6575 -9.97728 22.6237 23.8814 22.6237 15.1054 GPRESSAVG: 49686000 5.93842 -17.9159 22.8304 -17.4325 -8.90769 23.0049 20.6233 23.5421 15.1258 TIMING: 49686000 CPU: 101977, 0.00929828/step Wall: 101977, 0.00929828/step, 0.811016 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49686000 1896.7458 10347.1513 6848.0739 84.8661 -81723.5648 709.3874 0.0000 0.0000 24312.4022 -37524.9380 308.9652 -61837.3402 -37337.2429 307.9856 289.1844 320.6769 349792.5701 4.0509 4.0522 PRESSURE: 49686500 478.376 545.522 -122.282 545.522 186.16 -406.205 -122.282 -406.205 -451.982 GPRESSURE: 49686500 470.45 309.772 -58.2917 514.103 149.021 -393.194 -149.384 -359.26 -348.777 PRESSAVG: 49686500 3.99587 65.4092 12.7968 65.4092 30.6164 31.4005 12.7968 31.4005 5.82548 GPRESSAVG: 49686500 4.93244 64.9723 13.8197 65.9519 31.0288 32.0196 13.0514 32.1711 5.95408 TIMING: 49686500 CPU: 101982, 0.00923434/step Wall: 101982, 0.00923434/step, 0.804157 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49686500 1857.0888 10445.9565 6781.9109 88.5174 -81661.5933 665.1139 0.0000 0.0000 24394.9563 -37428.0495 310.0143 -61823.0059 -37248.0108 308.7053 70.8511 90.2314 350073.4268 13.4792 13.9718 PRESSURE: 49687000 115.309 328.46 118.306 328.46 -218.354 388.45 118.306 388.45 -1114.47 GPRESSURE: 49687000 23.0909 322.636 144.286 259.123 -116.902 226.556 27.8237 280.542 -1036.07 PRESSAVG: 49687000 -6.21728 -33.0253 -0.178957 -33.0253 12.9151 -62.6869 -0.178957 -62.6869 -3.61909 GPRESSAVG: 49687000 -6.15003 -32.3052 0.244324 -32.4493 11.7192 -62.0977 1.34482 -63.8663 -3.18068 TIMING: 49687000 CPU: 101987, 0.00924651/step Wall: 101987, 0.00924652/step, 0.803933 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49687000 1915.7970 10394.4169 6828.7686 86.1101 -81367.7424 554.8438 0.0000 0.0000 24245.8961 -37341.9099 308.1200 -61587.8061 -37169.3547 308.2047 -405.8395 -376.6263 350911.9126 1.0262 0.7962 LDB: ============= START OF LOAD BALANCING ============== 101992 LDB: ============== END OF LOAD BALANCING =============== 101992 LDB: =============== DONE WITH MIGRATION ================ 101992 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101992 LDB: Largest compute 454 load 0.045676 is 13.9% of average load 0.328259 LDB: Average compute 0.011209 is 3.4% of average load 0.328259 LDB: TIME 101992 LOAD: AVG 0.328259 MAX 0.358018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 101992 LOAD: AVG 0.328259 MAX 0.358018 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 101992 LOAD: AVG 0.328259 MAX 0.34611 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 101992 LDB: =============== DONE WITH MIGRATION ================ 101992 Info: useSync: 1 useProxySync: 0 PRESSURE: 49687500 228.956 -101.291 -85.6254 -101.291 83.7768 60.6005 -85.6254 60.6005 -274.735 GPRESSURE: 49687500 134.49 111.249 -47.8013 27.8254 182.313 97.1485 57.4308 183.078 -198.919 PRESSAVG: 49687500 1.74235 27.1147 -4.74843 27.1147 23.032 62.2629 -4.74843 62.2629 -18.0818 GPRESSAVG: 49687500 0.519565 27.3408 -4.1904 27.4245 24.288 60.5898 -3.28327 62.3249 -18.0402 TIMING: 49687500 CPU: 101991, 0.00927047/step Wall: 101991, 0.00927046/step, 0.804728 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49687500 1936.8918 10401.7201 6871.9845 89.0491 -81420.4064 713.2532 0.0000 0.0000 24433.2831 -36974.2246 310.5013 -61407.5077 -36794.9502 310.0915 12.6659 39.2943 349964.7454 2.2309 2.2558 PRESSURE: 49688000 179.049 -198.356 -347.411 -198.356 126.036 32.554 -347.411 32.554 -372.129 GPRESSURE: 49688000 156.97 -178.468 -296.627 -141.886 132.45 -35.7144 -357.614 -28.1474 -326.617 PRESSAVG: 49688000 12.62 -8.9508 14.1547 -8.9508 -20.6749 12.9082 14.1547 12.9082 29.0296 GPRESSAVG: 49688000 13.7903 -10.2108 13.3007 -10.7185 -22.2503 12.8654 14.65 13.3819 29.7577 TIMING: 49688000 CPU: 101996, 0.00922369/step Wall: 101996, 0.00922369/step, 0.799387 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49688000 1944.5795 10407.3374 6860.3731 97.8198 -81236.6335 526.6395 0.0000 0.0000 24442.2128 -36957.6714 310.6148 -61399.8842 -36771.9564 311.1687 -22.3478 -12.3990 350432.1190 6.9916 7.0992 PRESSURE: 49688500 -90.1565 -136.76 213.737 -136.76 -71.0023 370.111 213.737 370.111 112.564 GPRESSURE: 49688500 -85.923 -106.415 268.453 29.0502 39.9829 224.074 257.564 277.475 89.6682 PRESSAVG: 49688500 -14.6142 -86.6562 39.0597 -86.6562 31.1848 17.9684 39.0597 17.9684 37.4591 GPRESSAVG: 49688500 -13.7185 -84.581 37.7029 -87.3119 32.0502 19.9505 40.4277 16.7895 35.2371 TIMING: 49688500 CPU: 102001, 0.00929025/step Wall: 102001, 0.00929025/step, 0.803865 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49688500 1879.4230 10388.3173 6866.0917 95.5478 -81664.3115 702.3628 0.0000 0.0000 24516.2642 -37216.3048 311.5559 -61732.5690 -37041.1384 310.7295 -16.1982 14.5760 349545.7443 18.0099 17.8562 LDB: ============= START OF LOAD BALANCING ============== 102007 LDB: ============== END OF LOAD BALANCING =============== 102007 LDB: =============== DONE WITH MIGRATION ================ 102007 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102007 LDB: Largest compute 454 load 0.044286 is 13.4% of average load 0.330111 LDB: Average compute 0.011268 is 3.4% of average load 0.330111 LDB: TIME 102007 LOAD: AVG 0.330111 MAX 0.356019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102007 LOAD: AVG 0.330111 MAX 0.356019 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102007 LOAD: AVG 0.330111 MAX 0.347996 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102007 LDB: =============== DONE WITH MIGRATION ================ 102007 Info: useSync: 1 useProxySync: 0 PRESSURE: 49689000 -315.202 -257.054 -97.1938 -257.054 -249.558 -509.377 -97.1938 -509.377 -572.48 GPRESSURE: 49689000 -188.456 -158.26 -113.073 -129.792 -312.088 -389.86 -111.141 -461.573 -611.789 PRESSAVG: 49689000 37.9799 -10.0083 -46.2727 -10.0083 -57.7107 -12.3235 -46.2727 -12.3235 -6.79248 GPRESSAVG: 49689000 35.8053 -9.97086 -47.1802 -7.61706 -56.8093 -11.2934 -46.129 -14.1421 -7.45593 TIMING: 49689000 CPU: 102005, 0.0092773/step Wall: 102005, 0.0092773/step, 0.801456 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49689000 1900.4090 10504.2409 6822.1626 81.3920 -81154.3036 375.6657 0.0000 0.0000 24392.9470 -37077.4865 309.9887 -61470.4335 -36903.4294 310.0399 -379.0800 -370.7778 350102.8265 -8.8411 -9.4866 PRESSURE: 49689500 369.683 -133.005 32.674 -133.005 96.7101 -1.07 32.674 -1.07 33.9847 GPRESSURE: 49689500 279.565 0.977511 56.2911 -149.041 62.4582 -113.657 33.6215 -92.8774 132.975 PRESSAVG: 49689500 58.0563 -72.763 -47.3548 -72.763 -113.5 21.18 -47.3548 21.18 17.9027 GPRESSAVG: 49689500 58.271 -72.6077 -48.3151 -72.4409 -115.249 18.6568 -47.8837 21.1099 19.011 TIMING: 49689500 CPU: 102010, 0.00923397/step Wall: 102010, 0.00923397/step, 0.79643 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49689500 1898.9896 10486.3676 6852.2223 91.2945 -81456.9151 649.6074 0.0000 0.0000 24329.3205 -37149.1131 309.1802 -61478.4336 -36971.1644 309.7206 166.7926 158.3330 349848.3116 -12.5137 -12.6556 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 24.0844 374.715 -340.758 374.715 32.8263 267.399 -340.758 267.399 237.605 GPRESSURE: 49690000 182.645 331.217 -337.026 439.397 -40.2049 283.528 -327.412 281.717 190.851 PRESSAVG: 49690000 21.6935 -38.3233 -72.5053 -38.3233 -22.7633 40.6794 -72.5053 40.6794 14.6245 GPRESSAVG: 49690000 21.137 -38.6044 -71.5254 -38.6954 -20.2523 42.972 -70.6809 40.4673 15.0028 TIMING: 49690000 CPU: 102014, 0.00931229/step Wall: 102014, 0.00931228/step, 0.801891 hours remaining, 3951.109375 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: 49690000 1899.5235 10519.3099 6858.9059 84.7365 -81411.9074 663.0171 0.0000 0.0000 24285.1407 -37101.2738 308.6187 -61386.4145 -36927.4561 310.4556 98.1717 111.0971 349743.2634 4.5182 5.2958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49690000 PRESSURE: 49690500 -435.724 -47.2863 68.1984 -47.2863 -332.097 -211.377 68.1984 -211.377 -47.0569 GPRESSURE: 49690500 -363.676 -22.5214 83.5504 64.2035 -340.552 -152.333 -150.511 -134.741 -28.2035 PRESSAVG: 49690500 -3.99095 -33.6372 -59.8613 -33.6372 -48.5024 82.4705 -59.8613 82.4705 2.166 GPRESSAVG: 49690500 -3.40056 -34.0354 -59.2138 -33.9911 -47.814 82.5262 -60.9773 82.9413 3.17261 TIMING: 49690500 CPU: 102019, 0.00930151/step Wall: 102019, 0.00930151/step, 0.799672 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49690500 1885.6138 10569.8511 6832.7978 87.3342 -81740.0695 801.4230 0.0000 0.0000 24289.8956 -37273.1539 308.6792 -61563.0495 -37102.4952 309.9787 -271.6260 -244.1441 349316.2380 -16.7758 -16.0140 LDB: ============= START OF LOAD BALANCING ============== 102022 LDB: ============== END OF LOAD BALANCING =============== 102022 LDB: =============== DONE WITH MIGRATION ================ 102022 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102022 LDB: Largest compute 3083 load 0.045576 is 13.8% of average load 0.329524 LDB: Average compute 0.011255 is 3.4% of average load 0.329524 LDB: TIME 102022 LOAD: AVG 0.329524 MAX 0.35992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102022 LOAD: AVG 0.329524 MAX 0.35992 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102022 LOAD: AVG 0.329524 MAX 0.346981 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102022 LDB: =============== DONE WITH MIGRATION ================ 102022 Info: useSync: 1 useProxySync: 0 PRESSURE: 49691000 182.149 -147.012 -36.9894 -147.012 87.4957 128.961 -36.9894 128.961 399.647 GPRESSURE: 49691000 304.184 -100.914 -98.398 -68.6032 65.3261 -90.3807 -92.74 -10.8632 415.238 PRESSAVG: 49691000 86.0656 7.6559 30.7727 7.6559 -34.7634 47.0847 30.7727 47.0847 19.4719 GPRESSAVG: 49691000 87.2937 7.78027 31.1608 6.71585 -34.6394 47.7161 29.9256 46.8599 19.42 TIMING: 49691000 CPU: 102024, 0.00926255/step Wall: 102024, 0.00926255/step, 0.795036 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49691000 1931.9365 10319.0384 6856.3549 98.3092 -81506.5097 756.5327 0.0000 0.0000 24438.6005 -37105.7374 310.5689 -61544.3379 -36920.5508 309.8386 223.0973 261.5828 350340.8959 23.5914 24.0247 PRESSURE: 49691500 290.46 362.901 135.784 362.901 81.4622 65.5421 135.784 65.5421 191.2 GPRESSURE: 49691500 342.255 318.854 301.309 323.09 200.374 -152.694 98.2767 106.272 60.471 PRESSAVG: 49691500 19.6961 14.5993 -4.84682 14.5993 -15.2493 59.5818 -4.84682 59.5818 -2.04718 GPRESSAVG: 49691500 18.862 15.4966 -3.76251 14.0629 -13.682 60.7088 -5.27173 60.1203 -2.4523 TIMING: 49691500 CPU: 102028, 0.00926049/step Wall: 102028, 0.00926049/step, 0.793573 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49691500 1930.4324 10443.3878 6853.9178 92.5113 -81320.1977 617.8277 0.0000 0.0000 24329.2947 -37052.8259 309.1798 -61382.1206 -36869.6293 310.1587 187.7076 201.0334 349351.0969 0.7999 0.9092 PRESSURE: 49692000 -152.596 -152.125 -14.8385 -152.125 -297.954 380.007 -14.8385 380.007 -354.995 GPRESSURE: 49692000 -194.395 -26.2499 29.0556 -286.788 -327.77 305.325 -38.701 360.032 -251.649 PRESSAVG: 49692000 26.5947 -4.94185 -7.71627 -4.94185 -44.1412 50.0302 -7.71627 50.0302 -7.04275 GPRESSAVG: 49692000 26.1749 -5.20664 -6.62663 -4.89778 -44.8823 50.5247 -9.32661 51.7375 -6.55011 TIMING: 49692000 CPU: 102033, 0.00934461/step Wall: 102033, 0.00934461/step, 0.799483 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49692000 1885.9769 10481.6123 6920.6874 94.7366 -80937.3165 232.5877 0.0000 0.0000 24456.5190 -36865.1965 310.7966 -61321.7155 -36689.8932 310.9988 -268.5148 -257.9382 348924.0268 -8.1964 -8.4192 LDB: ============= START OF LOAD BALANCING ============== 102036 LDB: ============== END OF LOAD BALANCING =============== 102036 LDB: =============== DONE WITH MIGRATION ================ 102036 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102037 LDB: Largest compute 454 load 0.044165 is 13.4% of average load 0.330099 LDB: Average compute 0.011285 is 3.4% of average load 0.330099 LDB: TIME 102037 LOAD: AVG 0.330099 MAX 0.357641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102037 LOAD: AVG 0.330099 MAX 0.357641 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102037 LOAD: AVG 0.330099 MAX 0.348031 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102037 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102037 PRESSURE: 49692500 -324.318 -425.042 356.934 -425.042 101.818 68.2679 356.934 68.2679 440.413 GPRESSURE: 49692500 -286.918 -362.878 261.859 -418.72 126.966 49.3091 489.376 220.449 424.86 PRESSAVG: 49692500 61.46 -36.5314 7.79508 -36.5314 -37.6361 18.1532 7.79508 18.1532 26.5378 GPRESSAVG: 49692500 60.9397 -37.1215 8.42509 -36.8318 -36.7644 17.7989 8.80403 18.6535 25.5555 TIMING: 49692500 CPU: 102038, 0.00930165/step Wall: 102038, 0.00930165/step, 0.794516 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49692500 1947.0408 10354.0850 6797.5868 90.9114 -81051.0238 516.3306 0.0000 0.0000 24417.3735 -36927.6957 310.2992 -61345.0692 -36741.7947 310.8828 72.6377 88.3028 350290.7976 16.7872 16.5769 PRESSURE: 49693000 689.34 -109.114 291.39 -109.114 319.813 -334.513 291.39 -334.513 281.71 GPRESSURE: 49693000 731.093 -171.322 245.934 8.35617 268.555 -215.357 394.959 -517.903 327.502 PRESSAVG: 49693000 101.951 -86.5943 22.356 -86.5943 -5.40558 45.0113 22.356 45.0113 1.22732 GPRESSAVG: 49693000 99.237 -84.9248 22.0328 -86.5381 -4.52013 45.0153 20.8678 44.3089 0.496034 TIMING: 49693000 CPU: 102042, 0.00931089/step Wall: 102042, 0.00931089/step, 0.794012 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49693000 1911.4948 10419.2592 6880.4755 98.8183 -81297.0271 579.0945 0.0000 0.0000 24140.6417 -37267.2431 306.7824 -61407.8848 -37091.0958 310.0286 430.2878 442.3832 348390.3790 32.5909 31.7376 PRESSURE: 49693500 108.536 281.248 17.2972 281.248 -275.905 -35.488 17.2972 -35.488 572.515 GPRESSURE: 49693500 79.6016 239.549 47.9302 -82.6534 -111.846 -109.258 10.0041 -116.714 455.498 PRESSAVG: 49693500 37.1817 -75.0385 15.3252 -75.0385 -79.3858 -16.3504 15.3252 -16.3504 8.89123 GPRESSAVG: 49693500 37.4509 -75.9622 15.9176 -76.9054 -78.8983 -14.4777 12.4943 -15.6625 8.26467 TIMING: 49693500 CPU: 102047, 0.00925758/step Wall: 102047, 0.00925758/step, 0.78818 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49693500 1870.8549 10420.9103 6884.4805 92.3919 -81207.9037 530.6015 0.0000 0.0000 24453.2185 -36955.4462 310.7547 -61408.6647 -36773.5175 310.1458 135.0486 141.0847 350503.6190 -11.1043 -11.0609 LDB: ============= START OF LOAD BALANCING ============== 102051 LDB: ============== END OF LOAD BALANCING =============== 102051 LDB: =============== DONE WITH MIGRATION ================ 102051 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102052 LDB: Largest compute 3084 load 0.042809 is 13.0% of average load 0.329594 LDB: Average compute 0.011229 is 3.4% of average load 0.329594 LDB: TIME 102052 LOAD: AVG 0.329594 MAX 0.357272 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102052 LOAD: AVG 0.329594 MAX 0.357272 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102052 LOAD: AVG 0.329594 MAX 0.347297 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102052 LDB: =============== DONE WITH MIGRATION ================ 102052 Info: useSync: 1 useProxySync: 0 PRESSURE: 49694000 -56.1764 45.2476 81.838 45.2476 347.794 -314.328 81.838 -314.328 110.495 GPRESSURE: 49694000 32.9047 -35.5628 166.463 72.2437 452.327 -448.007 127.588 -240.164 -33.9919 PRESSAVG: 49694000 -26.2683 -99.3598 -5.13501 -99.3598 58.9399 -6.91589 -5.13501 -6.91589 4.2279 GPRESSAVG: 49694000 -27.4944 -99.3736 -5.56275 -99.048 58.0935 -5.38684 -6.01854 -5.19032 3.9281 TIMING: 49694000 CPU: 102052, 0.00929549/step Wall: 102052, 0.00929549/step, 0.790117 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49694000 1872.4128 10471.6708 6859.3818 93.4075 -81442.9156 568.2995 0.0000 0.0000 24289.3849 -37288.3583 308.6727 -61577.7432 -37102.6300 310.2509 134.0375 150.4132 348879.4377 12.2998 11.5091 PRESSURE: 49694500 -159.944 -134.131 38.1464 -134.131 -38.1735 128.454 38.1464 128.454 -270.982 GPRESSURE: 49694500 -138.143 10.811 -44.2869 -93.2479 -127.781 158.75 -147.183 131.495 -168.486 PRESSAVG: 49694500 11.4855 9.20407 -14.2694 9.20407 -0.508675 0.569388 -14.2694 0.569388 -3.13193 GPRESSAVG: 49694500 12.0757 11.1605 -14.4288 10.5431 -0.570904 0.259051 -12.2734 -2.27016 -2.75746 TIMING: 49694500 CPU: 102056, 0.00923395/step Wall: 102056, 0.00923395/step, 0.783603 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49694500 1885.4946 10365.6066 6893.1652 96.6128 -81755.2887 629.4487 0.0000 0.0000 24647.2426 -37237.7182 313.2204 -61884.9608 -37074.4140 310.3719 -156.3666 -144.8035 348906.3249 2.6150 2.9158 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 -74.1635 -132.913 -134.983 -132.913 -343.641 211.21 -134.983 211.21 -912.141 GPRESSURE: 49695000 -197.165 -140.922 -134.032 -108.974 -232.443 348.462 -99.044 153.841 -872.001 PRESSAVG: 49695000 -0.194764 -81.324 31.8405 -81.324 21.22 14.108 31.8405 14.108 -1.73777 GPRESSAVG: 49695000 -0.796879 -81.4636 31.9947 -80.7191 22.7158 12.3865 31.4338 15.7648 -0.406164 TIMING: 49695000 CPU: 102061, 0.00931659/step Wall: 102061, 0.00931659/step, 0.789322 hours remaining, 3951.109375 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: 49695000 1935.9988 10380.0507 6810.3303 88.0681 -81316.2939 391.3564 0.0000 0.0000 24441.6097 -37268.8800 310.6072 -61710.4897 -37086.4003 309.8917 -443.3152 -433.8697 349726.8697 6.4292 7.1709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49695000 LDB: ============= START OF LOAD BALANCING ============== 102066 LDB: ============== END OF LOAD BALANCING =============== 102066 LDB: =============== DONE WITH MIGRATION ================ 102066 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102067 LDB: Largest compute 454 load 0.043719 is 13.2% of average load 0.330431 LDB: Average compute 0.011276 is 3.4% of average load 0.330431 LDB: TIME 102067 LOAD: AVG 0.330431 MAX 0.357877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102067 LOAD: AVG 0.330431 MAX 0.357877 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102067 LOAD: AVG 0.330431 MAX 0.348344 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102067 LDB: =============== DONE WITH MIGRATION ================ 102067 Info: useSync: 1 useProxySync: 0 PRESSURE: 49695500 -338.327 -76.6797 237.74 -76.6797 341.598 -13.5198 237.74 -13.5198 -266.873 GPRESSURE: 49695500 -147.955 211.97 77.0888 -157.072 226.403 3.45433 219.512 -142.438 -234.345 PRESSAVG: 49695500 -17.7425 -67.0799 -33.9686 -67.0799 50.0328 7.78516 -33.9686 7.78516 -17.9891 GPRESSAVG: 49695500 -16.4525 -66.4956 -32.7011 -67.392 50.5631 8.7532 -33.237 6.96564 -18.3701 TIMING: 49695500 CPU: 102066, 0.009365/step Wall: 102066, 0.009365/step, 0.792123 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49695500 1888.9089 10346.9323 6882.2226 98.5604 -81394.5987 614.2268 0.0000 0.0000 24331.0444 -37232.7035 309.2021 -61563.7478 -37045.5301 309.0688 -87.8671 -51.9658 348860.1690 4.7671 5.2468 PRESSURE: 49696000 -201.087 -270.758 -192.79 -270.758 57.5554 -380.488 -192.79 -380.488 -139.65 GPRESSURE: 49696000 -107.414 -155.105 -171.573 -230.234 77.379 -499.082 -162.099 -373.024 -171.734 PRESSAVG: 49696000 -50.1999 -21.405 -34.5337 -21.405 21.3666 -46.9633 -34.5337 -46.9633 18.9524 GPRESSAVG: 49696000 -50.1316 -20.5075 -35.6018 -24.444 22.4932 -48.2942 -35.3935 -47.9222 17.136 TIMING: 49696000 CPU: 102070, 0.00930187/step Wall: 102070, 0.00930187/step, 0.785491 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49696000 1857.6244 10414.8489 6867.1808 79.3290 -81190.2493 452.5841 0.0000 0.0000 24256.0903 -37262.5918 308.2496 -61518.6821 -37094.8034 309.0518 -94.3938 -67.2563 348547.5137 -3.2936 -3.5008 PRESSURE: 49696500 -210.974 40.0889 -20.5719 40.0889 -506.074 244.436 -20.5719 244.436 -201.582 GPRESSURE: 49696500 -302.072 -15.8411 208.78 -15.1615 -361.209 129.614 -144.263 295.996 -165.649 PRESSAVG: 49696500 53.5555 -85.9254 70.4793 -85.9254 -1.02076 -116.917 70.4793 -116.917 7.77502 GPRESSAVG: 49696500 53.4722 -87.2367 70.3178 -86.0437 -2.22484 -115.669 68.6783 -117.794 7.21609 TIMING: 49696500 CPU: 102075, 0.00925626/step Wall: 102075, 0.00925626/step, 0.780354 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49696500 1929.6921 10411.1368 6835.8126 96.7400 -81199.8070 530.9751 0.0000 0.0000 24373.2334 -37022.2170 309.7382 -61395.4503 -36836.7394 309.8351 -306.2101 -276.3100 349475.6162 20.1032 19.4878 LDB: ============= START OF LOAD BALANCING ============== 102081 LDB: ============== END OF LOAD BALANCING =============== 102081 LDB: =============== DONE WITH MIGRATION ================ 102081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102081 LDB: Largest compute 454 load 0.045759 is 13.9% of average load 0.329058 LDB: Average compute 0.011266 is 3.4% of average load 0.329058 LDB: TIME 102081 LOAD: AVG 0.329058 MAX 0.358198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102081 LOAD: AVG 0.329058 MAX 0.358198 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102081 LOAD: AVG 0.329058 MAX 0.34644 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102081 LDB: =============== DONE WITH MIGRATION ================ 102081 Info: useSync: 1 useProxySync: 0 PRESSURE: 49697000 -370.324 -367.581 -69.4178 -367.581 45.1065 -154.075 -69.4178 -154.075 -264.954 GPRESSURE: 49697000 -244.759 -276.55 40.9813 -442.533 -129.117 -48.5431 -67.5712 -169.017 -276.828 PRESSAVG: 49697000 6.18822 -71.4266 -11.256 -71.4266 41.1653 32.4152 -11.256 32.4152 33.0599 GPRESSAVG: 49697000 6.49917 -73.4213 -11.1756 -70.1005 43.5456 32.032 -8.38232 32.8375 30.6204 TIMING: 49697000 CPU: 102080, 0.00932743/step Wall: 102080, 0.00932742/step, 0.785058 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49697000 1953.2787 10592.6559 6864.9117 92.3457 -81346.1770 520.7840 0.0000 0.0000 24465.7766 -36856.4244 310.9143 -61322.2010 -36681.3255 311.8087 -196.7240 -216.9010 349183.5979 26.8045 26.8884 PRESSURE: 49697500 -140.484 -48.1736 -225.867 -48.1736 393.608 -100.868 -225.867 -100.868 98.7194 GPRESSURE: 49697500 -64.7323 -206.332 -82.6457 143.437 290.373 -150.45 -286.233 6.39029 102.371 PRESSAVG: 49697500 -7.38719 -0.619741 -38.5189 -0.619741 5.80218 -18.1383 -38.5189 -18.1383 3.09147 GPRESSAVG: 49697500 -7.68225 1.97911 -37.7973 -1.53927 4.92374 -19.1599 -38.7929 -18.7567 4.42697 TIMING: 49697500 CPU: 102084, 0.009264/step Wall: 102084, 0.009264/step, 0.778433 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49697500 1878.2795 10479.5905 6886.7244 86.8207 -81294.1116 487.8182 0.0000 0.0000 24322.9898 -37151.8886 309.0997 -61474.8784 -36975.1711 310.4759 117.2811 109.3372 350364.0207 0.5022 0.5562 PRESSURE: 49698000 175.573 76.3948 -287.189 76.3948 259.22 -236.195 -287.189 -236.195 384.789 GPRESSURE: 49698000 296.597 22.6053 -303.418 205.574 207.738 -299.994 -91.9641 -52.8569 418.286 PRESSAVG: 49698000 15.5166 -1.54776 -60.7165 -1.54776 -40.4976 -34.9415 -60.7165 -34.9415 10.4703 GPRESSAVG: 49698000 13.4296 -1.92091 -57.9672 -3.09752 -41.3733 -34.7201 -60.7863 -35.8111 11.4894 TIMING: 49698000 CPU: 102089, 0.00933462/step Wall: 102089, 0.00933462/step, 0.783071 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49698000 1878.3028 10421.0949 6836.0730 81.4567 -81270.7530 544.6487 0.0000 0.0000 24253.9308 -37255.2462 308.2221 -61509.1770 -37070.6819 309.1357 273.1939 307.5402 349161.1032 -4.8369 -5.4848 PRESSURE: 49698500 -115.735 83.3895 -250.912 83.3895 249.26 -137.742 -250.912 -137.742 577.167 GPRESSURE: 49698500 -132.796 -26.3186 -278.909 226.67 350.638 -79.9928 -207.752 -333.211 554.231 PRESSAVG: 49698500 -29.9928 -7.9178 -18.669 -7.9178 10.962 -24.4621 -18.669 -24.4621 3.75482 GPRESSAVG: 49698500 -29.1174 -9.30014 -18.8465 -5.93339 10.4629 -22.9629 -18.2752 -27.3871 1.88009 TIMING: 49698500 CPU: 102093, 0.00930957/step Wall: 102093, 0.00930957/step, 0.779677 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49698500 1917.9577 10419.3278 6849.2774 97.9332 -81453.0667 735.0071 0.0000 0.0000 24422.0455 -37011.5180 310.3585 -61433.5635 -36833.7260 309.2801 236.8974 257.3575 349085.4189 -5.0920 -5.5915 LDB: ============= START OF LOAD BALANCING ============== 102096 LDB: ============== END OF LOAD BALANCING =============== 102096 LDB: =============== DONE WITH MIGRATION ================ 102096 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102096 LDB: Largest compute 3083 load 0.045540 is 13.8% of average load 0.330633 LDB: Average compute 0.011291 is 3.4% of average load 0.330633 LDB: TIME 102096 LOAD: AVG 0.330633 MAX 0.355614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102096 LOAD: AVG 0.330633 MAX 0.355614 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102096 LOAD: AVG 0.330633 MAX 0.348435 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102096 LDB: =============== DONE WITH MIGRATION ================ 102096 Info: useSync: 1 useProxySync: 0 PRESSURE: 49699000 -602.936 -199.342 69.1966 -199.342 -59.1621 -300.345 69.1966 -300.345 -257.313 GPRESSURE: 49699000 -502.384 -176.794 294.654 0.437631 -42.036 -279.979 -101.137 -169.74 -306.874 PRESSAVG: 49699000 3.20032 -12.0794 34.2135 -12.0794 28.9415 -60.9015 34.2135 -60.9015 21.0563 GPRESSAVG: 49699000 1.16954 -12.9735 32.8238 -11.7673 31.0348 -62.7486 34.9005 -58.6112 19.9097 TIMING: 49699000 CPU: 102098, 0.00931516/step Wall: 102098, 0.00931516/step, 0.778851 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49699000 1951.5945 10482.0444 6829.2847 88.4730 -81191.1223 411.0021 0.0000 0.0000 24547.1999 -36881.5238 311.9490 -61428.7236 -36700.1000 311.0011 -306.4703 -283.7648 349768.3752 17.7327 17.3714 PRESSURE: 49699500 202.934 416.944 -33.6078 416.944 431.881 -133.62 -33.6078 -133.62 22.0181 GPRESSURE: 49699500 261.917 387.731 24.1538 430.943 345.818 -276.169 -78.2329 -95.1159 51.758 PRESSAVG: 49699500 64.8266 27.0109 28.2951 27.0109 -22.8605 45.5336 28.2951 45.5336 -32.7303 GPRESSAVG: 49699500 63.3093 27.3425 28.6929 28.954 -20.8399 45.3915 26.2922 45.9658 -34.0862 TIMING: 49699500 CPU: 102103, 0.00922873/step Wall: 102103, 0.00922873/step, 0.770342 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49699500 1899.8316 10413.7510 6854.1742 92.6034 -81128.5238 472.9245 0.0000 0.0000 24483.5330 -36911.7062 311.1399 -61395.2392 -36728.2155 310.8892 218.9445 219.8310 350147.4518 3.0786 2.7944 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 -729.131 7.96575 -102.846 7.96575 5.75552 -182.586 -102.846 -182.586 -275.084 GPRESSURE: 49700000 -737.074 -28.9962 -71.3962 50.7012 -14.2566 -285.9 -8.90186 -184.962 -212.204 PRESSAVG: 49700000 -40.5 -9.63883 40.0684 -9.63883 55.446 8.39849 40.0684 8.39849 14.0403 GPRESSAVG: 49700000 -38.478 -8.28299 39.185 -11.4094 56.4824 8.36662 40.9346 7.72169 13.9765 TIMING: 49700000 CPU: 102107, 0.00925843/step Wall: 102107, 0.00925843/step, 0.771536 hours remaining, 3951.109375 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: 49700000 1924.4412 10530.0876 6802.3807 88.5376 -81283.4958 649.5498 0.0000 0.0000 24302.4524 -36986.0464 308.8387 -61288.4989 -36798.3852 310.5807 -332.8198 -321.1782 350940.2123 9.6621 10.6603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49700000 LDB: ============= START OF LOAD BALANCING ============== 102111 LDB: ============== END OF LOAD BALANCING =============== 102111 LDB: =============== DONE WITH MIGRATION ================ 102111 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102111 LDB: Largest compute 454 load 0.048546 is 14.8% of average load 0.328016 LDB: Average compute 0.011210 is 3.4% of average load 0.328016 LDB: TIME 102111 LOAD: AVG 0.328016 MAX 0.359963 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102111 LOAD: AVG 0.328016 MAX 0.359963 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102111 LOAD: AVG 0.328016 MAX 0.34482 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102111 LDB: =============== DONE WITH MIGRATION ================ 102111 Info: useSync: 1 useProxySync: 0 PRESSURE: 49700500 216.961 -39.9903 217.956 -39.9903 236.172 30.0787 217.956 30.0787 -279.766 GPRESSURE: 49700500 162.856 77.0524 63.6319 -45.7452 371.499 114.335 178.758 -81.0962 -322.756 PRESSAVG: 49700500 -39.5215 30.8304 -11.5312 30.8304 58.3493 -38.7225 -11.5312 -38.7225 -7.75536 GPRESSAVG: 49700500 -39.4981 29.0679 -12.5789 29.7165 58.8653 -37.8411 -10.3849 -37.6237 -7.41985 TIMING: 49700500 CPU: 102112, 0.00932127/step Wall: 102112, 0.00932127/step, 0.775478 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49700500 1897.0788 10410.9515 6860.7066 86.2680 -81660.7785 590.4930 0.0000 0.0000 24387.0554 -37428.2252 309.9139 -61815.2806 -37250.0035 309.7134 57.7889 70.5332 349560.8477 3.6908 3.9824 PRESSURE: 49701000 -156.348 136.162 -302.337 136.162 -338.769 -227.582 -302.337 -227.582 191.129 GPRESSURE: 49701000 -95.917 246.893 -309.758 78.6048 -154.016 -238.719 -32.5618 -241.156 58.1411 PRESSAVG: 49701000 -13.4054 30.3844 1.45869 30.3844 -37.5762 -87.1294 1.45869 -87.1294 9.93623 GPRESSAVG: 49701000 -14.6495 32.0172 1.74657 31.4985 -39.2627 -86.6619 1.90935 -87.6527 11.4327 TIMING: 49701000 CPU: 102117, 0.00927953/step Wall: 102117, 0.00927953/step, 0.770717 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49701000 1933.5338 10354.0857 6828.4548 91.4169 -81470.8316 723.2999 0.0000 0.0000 24371.8311 -37168.2094 309.7204 -61540.0405 -36997.0007 308.6226 -101.3292 -63.9308 350022.6253 -13.6818 -14.1599 PRESSURE: 49701500 -55.1912 25.8933 -164.803 25.8933 -642.015 -177.276 -164.803 -177.276 -289.332 GPRESSURE: 49701500 -83.5971 -196.604 -177.234 116.995 -577.617 45.2761 -249.286 -205.465 -266.615 PRESSAVG: 49701500 22.2904 4.57435 -15.8736 4.57435 -16.7173 -57.1645 -15.8736 -57.1645 -11.4944 GPRESSAVG: 49701500 22.2814 3.58902 -14.6948 3.941 -16.7313 -56.0838 -14.9746 -57.3291 -13.0868 TIMING: 49701500 CPU: 102121, 0.00925132/step Wall: 102121, 0.00925132/step, 0.767089 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49701500 1936.5075 10419.8685 6835.4327 94.3368 -81116.8668 396.2559 0.0000 0.0000 24352.9164 -37081.5489 309.4800 -61434.4653 -36905.9707 309.6308 -328.8463 -309.2764 350315.9002 -1.9738 -2.5122 LDB: ============= START OF LOAD BALANCING ============== 102126 LDB: ============== END OF LOAD BALANCING =============== 102126 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102126 LDB: ============= START OF LOAD BALANCING ============== 102126 LDB: Largest compute 1040 load 0.044175 is 13.4% of average load 0.329682 LDB: Average compute 0.011257 is 3.4% of average load 0.329682 LDB: TIME 102126 LOAD: AVG 0.329682 MAX 0.352828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102126 LOAD: AVG 0.329682 MAX 0.352828 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102126 LOAD: AVG 0.329682 MAX 0.347559 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102126 LDB: =============== DONE WITH MIGRATION ================ 102126 Info: useSync: 1 useProxySync: 0 PRESSURE: 49702000 107.55 -68.5529 -243.733 -68.5529 66.4186 -135.74 -243.733 -135.74 -258.178 GPRESSURE: 49702000 200.931 -85.927 -284.909 -228.349 -115.503 -109.044 -411.931 -82.2567 -183.841 PRESSAVG: 49702000 -3.2604 23.7194 -44.4151 23.7194 -1.38269 -61.8838 -44.4151 -61.8838 -9.25454 GPRESSAVG: 49702000 -2.82147 24.2215 -45.4081 24.2517 -1.78418 -64.7092 -45.923 -60.4819 -7.80546 TIMING: 49702000 CPU: 102126, 0.00930525/step Wall: 102126, 0.00930525/step, 0.770268 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49702000 1908.1776 10367.3916 6887.3285 85.4226 -81810.9241 755.3683 0.0000 0.0000 24363.0044 -37444.2313 309.6082 -61807.2356 -37264.0047 309.7705 -28.0695 -32.8045 347377.3444 -4.6325 -4.1370 PRESSURE: 49702500 -707.783 24.564 -172.637 24.564 -277.842 40.2939 -172.637 40.2939 -193.325 GPRESSURE: 49702500 -831.03 89.0181 -278.593 33.8757 -204.233 18.9337 -180.774 181.7 -38.6334 PRESSAVG: 49702500 -37.6858 -23.7645 10.7188 -23.7645 50.9174 15.1117 10.7188 15.1117 -9.66126 GPRESSAVG: 49702500 -36.9454 -22.9622 10.1654 -22.1846 49.9909 16.3367 12.2249 12.5823 -9.35998 TIMING: 49702500 CPU: 102131, 0.00934889/step Wall: 102131, 0.00934889/step, 0.772582 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49702500 1915.9468 10432.7939 6843.4185 87.4031 -81679.7357 482.2042 0.0000 0.0000 24334.4720 -37583.4973 309.2456 -61917.9692 -37410.4762 308.5911 -392.9830 -357.9655 349111.7521 1.1901 1.2285 PRESSURE: 49703000 -24.1132 100.152 394.115 100.152 -270.025 201.684 394.115 201.684 122.169 GPRESSURE: 49703000 -0.841319 170.196 344.183 30.7371 -201.461 319.887 282.196 234.349 105.953 PRESSAVG: 49703000 -73.2414 29.2526 40.0351 29.2526 14.2211 -5.09403 40.0351 -5.09403 10.3236 GPRESSAVG: 49703000 -72.4009 27.4684 39.6475 29.4196 13.7405 -4.29191 37.1857 -6.37116 8.85957 TIMING: 49703000 CPU: 102135, 0.00923896/step Wall: 102135, 0.00923896/step, 0.762215 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49703000 1891.9499 10422.1276 6888.9264 76.4346 -81484.3458 493.7975 0.0000 0.0000 24456.4097 -37254.7000 310.7952 -61711.1097 -37079.5524 308.6515 -57.3232 -32.1165 347355.7763 -16.2322 -16.6003 LDB: ============= START OF LOAD BALANCING ============== 102141 LDB: ============== END OF LOAD BALANCING =============== 102141 LDB: =============== DONE WITH MIGRATION ================ 102141 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102141 LDB: Largest compute 3083 load 0.046814 is 14.2% of average load 0.329674 LDB: Average compute 0.011262 is 3.4% of average load 0.329674 LDB: TIME 102141 LOAD: AVG 0.329674 MAX 0.352587 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102141 LOAD: AVG 0.329674 MAX 0.352587 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102141 LOAD: AVG 0.329674 MAX 0.347218 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102141 LDB: =============== DONE WITH MIGRATION ================ 102141 Info: useSync: 1 useProxySync: 0 PRESSURE: 49703500 365.73 -166.114 109.594 -166.114 138.345 183.24 109.594 183.24 -18.4825 GPRESSURE: 49703500 495.106 -189.465 29.4222 -10.4573 172.287 121.964 18.1849 240.065 -99.9159 PRESSAVG: 49703500 -13.4104 24.8872 -16.6181 24.8872 80.3635 2.00091 -16.6181 2.00091 -15.1163 GPRESSAVG: 49703500 -13.2177 23.9331 -15.0059 26.338 79.2148 1.98937 -15.9406 3.3832 -13.4868 TIMING: 49703500 CPU: 102140, 0.0092887/step Wall: 102140, 0.0092887/step, 0.765027 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49703500 1883.5820 10351.5772 6866.5758 89.3368 -81560.4075 610.6576 0.0000 0.0000 24252.5697 -37506.1084 308.2048 -61758.6781 -37328.3463 309.0871 161.8642 189.1590 350135.3967 17.2789 17.5035 PRESSURE: 49704000 -368.979 -41.3451 20.0055 -41.3451 -578.474 258.177 20.0055 258.177 -545.339 GPRESSURE: 49704000 -209.176 -82.455 10.2913 -47.9618 -616.581 364.156 -30.1066 93.2237 -620.855 PRESSAVG: 49704000 -13.5125 17.04 4.72199 17.04 26.2005 36.9372 4.72199 36.9372 1.81766 GPRESSAVG: 49704000 -15.178 14.6851 4.38427 16.8946 26.1409 37.8798 5.21472 35.1437 1.93835 TIMING: 49704000 CPU: 102145, 0.0092684/step Wall: 102145, 0.0092684/step, 0.762069 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49704000 1924.5851 10528.5258 6889.0336 96.7862 -81449.0964 463.8830 0.0000 0.0000 24230.4282 -37315.8546 307.9234 -61546.2828 -37143.4550 309.6099 -497.5973 -482.2041 349856.2038 4.8352 4.3004 PRESSURE: 49704500 -246.728 207.415 319.314 207.415 -451.347 -114.604 319.314 -114.604 166.231 GPRESSURE: 49704500 -148.944 119.159 350.129 164.122 -477.902 -221.018 250.647 -165.845 137.163 PRESSAVG: 49704500 9.37773 25.604 52.3476 25.604 37.687 2.16963 52.3476 2.16963 -16.6539 GPRESSAVG: 49704500 9.91318 26.7083 51.6537 27.2407 37.5329 2.86202 53.6728 2.61028 -16.7549 TIMING: 49704500 CPU: 102149, 0.00933862/step Wall: 102149, 0.00933862/step, 0.766545 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49704500 1860.5479 10467.5879 6866.4409 84.7799 -81026.0446 443.7427 0.0000 0.0000 24530.3861 -36772.5592 311.7353 -61302.9453 -36591.4037 310.3975 -177.2814 -163.2277 351496.3337 10.1370 10.2304 LDB: ============= START OF LOAD BALANCING ============== 102155 LDB: ============== END OF LOAD BALANCING =============== 102155 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102155 LDB: ============= START OF LOAD BALANCING ============== 102156 LDB: Largest compute 454 load 0.044101 is 13.4% of average load 0.329542 LDB: Average compute 0.011227 is 3.4% of average load 0.329542 LDB: TIME 102156 LOAD: AVG 0.329542 MAX 0.3552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102156 LOAD: AVG 0.329542 MAX 0.3552 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102156 LOAD: AVG 0.329542 MAX 0.347304 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102156 LDB: =============== DONE WITH MIGRATION ================ 102156 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49705000 WRITING COORDINATES TO RESTART FILE AT STEP 49705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49705000 -126.329 273.073 232.468 273.073 -53.7593 -7.25912 232.468 -7.25912 -83.8147 GPRESSURE: 49705000 14.4954 259.406 178.228 161.74 -54.0379 74.0919 314.333 87.0448 -152.897 PRESSAVG: 49705000 -41.1946 13.8958 -51.561 13.8958 59.5388 4.95035 -51.561 4.95035 -8.9162 GPRESSAVG: 49705000 -42.2986 15.3007 -52.387 15.1887 60.7937 5.24315 -54.4716 4.09654 -10.4047 TIMING: 49705000 CPU: 102154, 0.00934076/step Wall: 102154, 0.00934076/step, 0.765423 hours remaining, 3951.109375 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: 49705000 1895.3504 10580.9932 6966.8699 81.7567 -81268.7629 646.4288 0.0000 0.0000 24441.8855 -36655.4783 310.6107 -61097.3638 -36473.3098 312.0618 -87.9676 -64.1464 350490.4467 3.1427 2.6968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49705000 PRESSURE: 49705500 73.2554 -58.9397 93.7119 -58.9397 173.835 467.603 93.7119 467.603 -112.409 GPRESSURE: 49705500 106.055 -69.8857 98.0745 -251.14 203.114 524.542 342.888 407.32 -98.7569 PRESSAVG: 49705500 10.3727 -41.9798 -101.001 -41.9798 -3.13932 24.8269 -101.001 24.8269 -17.3123 GPRESSAVG: 49705500 13.8761 -41.8102 -100.965 -43.6117 -3.87255 23.8347 -100.762 26.6391 -16.0451 TIMING: 49705500 CPU: 102159, 0.00930606/step Wall: 102159, 0.00930606/step, 0.761288 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49705500 1915.8720 10442.4864 6860.2075 95.5054 -81659.7056 893.6985 0.0000 0.0000 24349.0868 -37102.8489 309.4314 -61451.9358 -36930.6559 310.5423 44.8937 70.1373 350051.6498 -3.3596 -2.0138 PRESSURE: 49706000 -164.427 135.895 -292.285 135.895 -496.333 -109.071 -292.285 -109.071 -595.608 GPRESSURE: 49706000 -132.119 123.601 -195.067 204.817 -482.947 -2.64285 -333.297 -92.4804 -587.495 PRESSAVG: 49706000 42.3579 -37.0681 -76.7323 -37.0681 -6.15466 -31.3851 -76.7323 -31.3851 -4.70939 GPRESSAVG: 49706000 40.7346 -35.4178 -74.6708 -36.7705 -6.03695 -31.0443 -77.5581 -32.1595 -3.45543 TIMING: 49706000 CPU: 102163, 0.00937101/step Wall: 102163, 0.00937101/step, 0.765299 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49706000 1898.8248 10543.9439 6893.7342 90.2887 -81306.3919 475.7599 0.0000 0.0000 24349.0578 -37054.7825 309.4310 -61403.8403 -36884.5710 310.1051 -418.7892 -400.8537 349782.6446 10.4980 10.4141 PRESSURE: 49706500 159.794 107.436 -99.6801 107.436 175.8 -133.924 -99.6801 -133.924 369.494 GPRESSURE: 49706500 289.237 150.937 9.34063 125.541 186.492 -81.986 -8.72506 -88.081 344.885 PRESSAVG: 49706500 -30.4895 65.1884 27.2343 65.1884 77.273 12.042 27.2343 12.042 24.1492 GPRESSAVG: 49706500 -30.6549 64.363 26.9577 66.6163 75.4793 11.1648 30.647 11.233 23.5829 TIMING: 49706500 CPU: 102168, 0.00935148/step Wall: 102168, 0.00935148/step, 0.762405 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49706500 1924.0066 10419.8209 6925.8736 72.8832 -81464.3071 694.3214 0.0000 0.0000 24579.1742 -36848.2273 312.3553 -61427.4014 -36666.0937 311.5774 235.0295 273.5380 349644.4479 23.6443 22.8024 LDB: ============= START OF LOAD BALANCING ============== 102170 LDB: ============== END OF LOAD BALANCING =============== 102170 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102170 LDB: ============= START OF LOAD BALANCING ============== 102171 LDB: Largest compute 3083 load 0.044913 is 13.6% of average load 0.330240 LDB: Average compute 0.011246 is 3.4% of average load 0.330240 LDB: TIME 102171 LOAD: AVG 0.33024 MAX 0.357613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102171 LOAD: AVG 0.33024 MAX 0.357613 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102171 LOAD: AVG 0.33024 MAX 0.348025 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102171 LDB: =============== DONE WITH MIGRATION ================ 102171 Info: useSync: 1 useProxySync: 0 PRESSURE: 49707000 169.237 150.371 380.14 150.371 -17.0045 -273.736 380.14 -273.736 416.414 GPRESSURE: 49707000 210.402 179.512 469.468 238.896 57.6286 -205.659 145.585 -294.006 355.666 PRESSAVG: 49707000 -11.2069 -44.6808 7.11436 -44.6808 31.7699 43.1806 7.11436 43.1806 -34.8543 GPRESSAVG: 49707000 -10.2153 -43.7822 7.0262 -44.8442 33.4618 41.7423 8.60783 44.5376 -35.3499 TIMING: 49707000 CPU: 102173, 0.00933563/step Wall: 102173, 0.00933563/step, 0.759817 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49707000 1931.7249 10530.3857 6820.5884 98.9480 -81153.1107 428.2749 0.0000 0.0000 24652.5745 -36690.6142 313.2881 -61343.1887 -36509.2381 311.9488 189.5490 207.8989 350754.2852 -4.7638 -4.0345 PRESSURE: 49707500 37.1283 -458.184 -22.4973 -458.184 -439.158 -465.163 -22.4973 -465.163 -438.06 GPRESSURE: 49707500 -25.6766 -280.984 0.518972 -385.741 -358.519 -486.756 173.871 -376.618 -452.285 PRESSAVG: 49707500 -4.9447 -30.0012 1.2042 -30.0012 -6.06964 -77.9796 1.2042 -77.9796 21.1239 GPRESSAVG: 49707500 -6.00309 -29.7239 0.818444 -28.7568 -5.54538 -78.5665 0.105893 -78.5508 20.4235 TIMING: 49707500 CPU: 102177, 0.00938665/step Wall: 102177, 0.00938665/step, 0.762665 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49707500 1980.5502 10430.2522 6872.8196 100.2526 -81271.7567 302.3065 0.0000 0.0000 24341.5217 -37244.0540 309.3352 -61585.5757 -37062.2234 311.4452 -280.0298 -278.8269 348454.7429 3.3699 2.9583 PRESSURE: 49708000 426.21 -64.9519 -352.145 -64.9519 -227.514 -164.148 -352.145 -164.148 113.581 GPRESSURE: 49708000 289.263 47.5527 -381.687 -123.418 -207.986 -157.744 -460.828 -278.094 235.78 PRESSAVG: 49708000 55.2844 -81.0953 -19.3659 -81.0953 -8.28011 -80.6504 -19.3659 -80.6504 41.704 GPRESSAVG: 49708000 54.4754 -81.879 -18.5423 -80.5843 -9.88201 -81.2206 -22.9396 -80.0385 40.7872 TIMING: 49708000 CPU: 102182, 0.0093768/step Wall: 102182, 0.0093768/step, 0.760563 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49708000 1902.2633 10514.8230 6841.1457 83.6324 -81143.9192 463.9658 0.0000 0.0000 24297.8245 -37040.2645 308.7799 -61338.0890 -36854.1874 310.9745 104.0926 105.6855 349782.0341 29.5694 28.4602 LDB: ============= START OF LOAD BALANCING ============== 102185 LDB: ============== END OF LOAD BALANCING =============== 102185 LDB: =============== DONE WITH MIGRATION ================ 102185 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102186 LDB: Largest compute 3084 load 0.046917 is 14.2% of average load 0.330312 LDB: Average compute 0.011284 is 3.4% of average load 0.330312 LDB: TIME 102186 LOAD: AVG 0.330312 MAX 0.353299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102186 LOAD: AVG 0.330312 MAX 0.353299 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102186 LOAD: AVG 0.330312 MAX 0.347978 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102186 LDB: =============== DONE WITH MIGRATION ================ 102186 Info: useSync: 1 useProxySync: 0 PRESSURE: 49708500 -762.246 80.3049 -135.633 80.3049 7.50382 -18.292 -135.633 -18.292 282.48 GPRESSURE: 49708500 -623.994 57.2715 -180.767 146.264 -7.465 -40.7301 -129.365 80.4603 201.633 PRESSAVG: 49708500 23.4152 -13.6369 -33.9016 -13.6369 17.2257 -39.9874 -33.9016 -39.9874 -9.22161 GPRESSAVG: 49708500 21.9399 -11.7642 -34.9215 -12.8917 17.0926 -39.9606 -34.956 -39.995 -10.4338 TIMING: 49708500 CPU: 102187, 0.00933165/step Wall: 102187, 0.00933164/step, 0.755604 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49708500 1880.5220 10425.4156 6827.9267 95.7435 -81483.9401 470.9299 0.0000 0.0000 24392.6829 -37390.7193 309.9854 -61783.4023 -37208.1569 309.7734 -157.4206 -143.2753 349990.1464 10.4731 9.5329 PRESSURE: 49709000 343.351 352.715 -179.012 352.715 551.86 45.652 -179.012 45.652 140.789 GPRESSURE: 49709000 371.661 472.502 -141.356 331.328 691.526 152.625 -145.363 25.1502 55.6886 PRESSAVG: 49709000 5.24031 -42.8279 -10.5983 -42.8279 -4.17649 0.827752 -10.5983 0.827752 9.94649 GPRESSAVG: 49709000 5.65277 -41.8906 -9.97123 -40.0974 -7.47116 0.930413 -10.8271 2.05393 9.50325 TIMING: 49709000 CPU: 102191, 0.009713/step Wall: 102191, 0.009713/step, 0.785134 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49709000 1899.6542 10545.4498 6893.7135 96.2787 -81419.5103 508.3908 0.0000 0.0000 24492.4871 -36983.5362 311.2537 -61476.0233 -36807.5087 310.4928 345.3335 372.9587 348165.5597 3.6701 2.5616 PRESSURE: 49709500 -620.939 -346.317 -131.739 -346.317 394.645 -113.761 -131.739 -113.761 -316.111 GPRESSURE: 49709500 -525.483 -432.708 -272.05 -467.26 369.473 -114.355 28.0368 31.3805 -304.443 PRESSAVG: 49709500 -14.3569 56.8721 9.75106 56.8721 11.847 -42.8491 9.75106 -42.8491 -4.46719 GPRESSAVG: 49709500 -14.5752 55.0876 9.36646 57.151 13.2921 -40.9418 12.0489 -44.2183 -2.98814 TIMING: 49709500 CPU: 102196, 0.00930181/step Wall: 102196, 0.00930181/step, 0.750604 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49709500 1951.6592 10462.6341 6918.5022 88.0867 -81578.8267 630.9705 0.0000 0.0000 24358.2475 -37168.7266 309.5478 -61526.9741 -36996.2165 310.8109 -180.8017 -153.4844 349424.1664 -2.3257 -1.4237 LDB: ============= START OF LOAD BALANCING ============== 102200 LDB: ============== END OF LOAD BALANCING =============== 102200 LDB: =============== DONE WITH MIGRATION ================ 102200 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102201 LDB: Largest compute 3084 load 0.044623 is 13.5% of average load 0.330289 LDB: Average compute 0.011277 is 3.4% of average load 0.330289 LDB: TIME 102201 LOAD: AVG 0.330289 MAX 0.350516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102201 LOAD: AVG 0.330289 MAX 0.350516 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102201 LOAD: AVG 0.330289 MAX 0.348063 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102201 LDB: =============== DONE WITH MIGRATION ================ 102201 Info: useSync: 1 useProxySync: 0 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 277.957 -65.299 509.732 -65.299 -205.281 -228.389 509.732 -228.389 -2.34122 GPRESSURE: 49710000 193.901 -151.981 640.423 34.1498 -183.284 -92.3323 478.594 -343.329 97.5637 PRESSAVG: 49710000 35.7543 -19.2877 -10.7808 -19.2877 -81.2015 -31.2418 -10.7808 -31.2418 15.0262 GPRESSAVG: 49710000 37.2437 -20.1016 -10.513 -17.133 -80.7707 -31.0712 -12.181 -30.3973 13.8269 TIMING: 49710000 CPU: 102201, 0.0094238/step Wall: 102201, 0.0094238/step, 0.759139 hours remaining, 3951.109375 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: 49710000 1936.6175 10529.6802 6862.1626 88.1353 -81500.8758 633.7094 0.0000 0.0000 24510.6564 -36939.9144 311.4846 -61450.5708 -36761.3727 311.2525 23.4450 36.0601 350193.7986 -10.1403 -9.9000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49710000 PRESSURE: 49710500 509.778 233.946 -239.28 233.946 242.485 -239.828 -239.28 -239.828 -277.294 GPRESSURE: 49710500 510.304 188.681 -319.791 134.061 222.179 -297.276 -166.387 -212.142 -202.01 PRESSAVG: 49710500 26.1405 27.4117 -44.3685 27.4117 -64.676 -15.0539 -44.3685 -15.0539 22.4184 GPRESSAVG: 49710500 25.3653 25.6214 -44.2505 27.7995 -64.2106 -15.6548 -46.3649 -15.3943 21.7833 TIMING: 49710500 CPU: 102206, 0.00935504/step Wall: 102206, 0.00935504/step, 0.752301 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49710500 1936.0294 10500.1651 6875.2144 88.6093 -81736.8155 700.5710 0.0000 0.0000 24397.7525 -37238.4737 310.0498 -61636.2262 -37061.1340 310.9009 158.3233 176.8243 348835.4757 -5.3723 -5.6873 PRESSURE: 49711000 -836.353 6.48082 17.3631 6.48082 -505.952 -206.194 17.3631 -206.194 -566.492 GPRESSURE: 49711000 -649.557 197.078 -44.5839 -88.1199 -542.435 -212.01 36.1093 -190.331 -636.908 PRESSAVG: 49711000 35.4607 -9.93606 -9.82409 -9.93606 8.12222 10.435 -9.82409 10.435 7.26124 GPRESSAVG: 49711000 35.6144 -7.68183 -9.7254 -9.2096 7.1289 10.2744 -10.234 11.2134 8.20495 TIMING: 49711000 CPU: 102210, 0.00930813/step Wall: 102210, 0.00930813/step, 0.747236 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49711000 1924.0337 10504.3207 6880.4528 79.8361 -81503.9321 465.8763 0.0000 0.0000 24557.5878 -37091.8247 312.0810 -61649.4125 -36907.0600 311.5182 -636.2654 -609.6334 350842.4002 16.9480 16.9827 LDB: ============= START OF LOAD BALANCING ============== 102215 LDB: ============== END OF LOAD BALANCING =============== 102215 LDB: =============== DONE WITH MIGRATION ================ 102215 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102216 LDB: Largest compute 3083 load 0.045709 is 13.9% of average load 0.328755 LDB: Average compute 0.011220 is 3.4% of average load 0.328755 LDB: TIME 102216 LOAD: AVG 0.328755 MAX 0.356339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102216 LOAD: AVG 0.328755 MAX 0.356339 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102216 LOAD: AVG 0.328755 MAX 0.346473 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102216 LDB: =============== DONE WITH MIGRATION ================ 102216 Info: useSync: 1 useProxySync: 0 PRESSURE: 49711500 -70.504 61.668 50.5996 61.668 70.1725 97.912 50.5996 97.912 754.706 GPRESSURE: 49711500 -42.8821 238.506 9.89686 143.963 193.559 -35.2263 104.093 165.953 643.941 PRESSAVG: 49711500 1.74319 30.1453 -38.5714 30.1453 33.3061 26.9201 -38.5714 26.9201 18.0915 GPRESSAVG: 49711500 0.770104 28.6698 -37.9102 31.039 34.4565 26.6969 -40.0813 25.2145 18.0118 TIMING: 49711500 CPU: 102215, 0.00938598/step Wall: 102215, 0.00938598/step, 0.752182 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49711500 1887.3606 10548.7460 6788.2012 101.8151 -81684.2569 715.6962 0.0000 0.0000 24350.9952 -37291.4427 309.4556 -61642.4379 -37111.0120 310.4459 251.4583 264.8727 349681.6436 17.7136 17.7461 PRESSURE: 49712000 -113.634 -49.3374 -145.101 -49.3374 -469.939 98.9767 -145.101 98.9767 195.945 GPRESSURE: 49712000 -139.443 -63.6634 -70.8156 -128.042 -324.992 53.7289 -79.0739 -66.3118 118.277 PRESSAVG: 49712000 -4.86949 -37.5608 2.57081 -37.5608 12.1399 -27.8751 2.57081 -27.8751 32.6067 GPRESSAVG: 49712000 -7.05266 -36.041 3.34846 -37.6897 12.5554 -27.6399 2.92583 -28.0902 31.8788 TIMING: 49712000 CPU: 102220, 0.00929225/step Wall: 102220, 0.00929225/step, 0.74338 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49712000 1922.6955 10485.6429 6860.6122 79.6957 -81526.0899 616.2409 0.0000 0.0000 24395.7629 -37165.4397 310.0245 -61561.2027 -36990.9372 310.2937 -129.2089 -115.3858 350569.3910 13.2924 12.4605 PRESSURE: 49712500 328.797 5.68584 -210.501 5.68584 -492.956 18.1753 -210.501 18.1753 124.5 GPRESSURE: 49712500 309.65 83.1107 -166.632 -16.9454 -425.346 53.5635 -14.3051 79.3737 174.692 PRESSAVG: 49712500 22.226 -5.25541 0.613863 -5.25541 15.4109 35.6799 0.613863 35.6799 39.0187 GPRESSAVG: 49712500 23.8913 -4.58303 0.232537 -6.3192 14.4618 35.6458 -0.705048 37.2111 40.3184 TIMING: 49712500 CPU: 102224, 0.00926553/step Wall: 102224, 0.00926553/step, 0.739955 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49712500 1900.0906 10505.9987 6863.7353 89.7118 -81710.7381 589.6201 0.0000 0.0000 24391.9302 -37369.6513 309.9758 -61761.5816 -37192.8629 308.9856 -13.2196 19.6652 349573.2387 25.5519 26.2238 LDB: ============= START OF LOAD BALANCING ============== 102230 LDB: ============== END OF LOAD BALANCING =============== 102230 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102230 LDB: ============= START OF LOAD BALANCING ============== 102231 LDB: Largest compute 454 load 0.044729 is 13.6% of average load 0.330017 LDB: Average compute 0.011276 is 3.4% of average load 0.330017 LDB: TIME 102231 LOAD: AVG 0.330017 MAX 0.354623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102231 LOAD: AVG 0.330017 MAX 0.354623 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102231 LOAD: AVG 0.330017 MAX 0.347969 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102231 LDB: =============== DONE WITH MIGRATION ================ 102231 Info: useSync: 1 useProxySync: 0 PRESSURE: 49713000 91.099 5.43286 187.15 5.43286 -202.461 -58.7358 187.15 -58.7358 -471.456 GPRESSURE: 49713000 174.829 14.6039 96.2968 56.4394 -309.663 8.58613 138.407 -330.68 -438.425 PRESSAVG: 49713000 65.6475 -3.37849 93.2418 -3.37849 -20.7565 -51.7189 93.2418 -51.7189 -29.9618 GPRESSAVG: 49713000 66.8871 -3.0295 92.8805 -3.28049 -21.8241 -52.5677 93.7329 -52.433 -30.469 TIMING: 49713000 CPU: 102229, 0.00930427/step Wall: 102229, 0.00930427/step, 0.741757 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49713000 1925.7222 10377.1026 6821.5363 84.1355 -81090.4488 184.5513 0.0000 0.0000 24355.0726 -37342.3283 309.5074 -61697.4009 -37152.8415 309.3298 -194.2727 -191.0860 349829.7784 4.9764 4.8647 PRESSURE: 49713500 126.954 -72.5099 -83.8301 -72.5099 145.53 -253.695 -83.8301 -253.695 27.361 GPRESSURE: 49713500 220.854 -108.909 -53.8024 -165.387 76.3185 -79.4605 -35.6618 -119.047 90.7255 PRESSAVG: 49713500 -6.57836 32.1839 25.9764 32.1839 10.7808 -16.7452 25.9764 -16.7452 20.909 GPRESSAVG: 49713500 -7.52947 31.4679 25.3382 30.981 11.5667 -18.6032 25.2416 -17.7334 18.8126 TIMING: 49713500 CPU: 102233, 0.00931127/step Wall: 102233, 0.00931127/step, 0.741022 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49713500 1954.6807 10512.0156 6862.4386 93.8132 -81587.0945 813.3646 0.0000 0.0000 24532.1999 -36818.5820 311.7584 -61350.7818 -36633.5757 311.1802 99.9481 129.2992 348586.2336 8.3705 7.6166 PRESSURE: 49714000 -89.1836 190.071 133.677 190.071 -14.2466 -415.091 133.677 -415.091 -155.556 GPRESSURE: 49714000 -63.1762 365.293 208.263 102.224 8.64588 -350.042 -34.7548 -373.69 -120.209 PRESSAVG: 49714000 -3.66325 -2.20475 22.8556 -2.20475 -59.521 -68.1365 22.8556 -68.1365 -10.024 GPRESSAVG: 49714000 -5.4353 -3.47667 23.0245 -1.0232 -57.2951 -66.5626 25.1681 -68.0355 -10.2452 TIMING: 49714000 CPU: 102238, 0.0092577/step Wall: 102238, 0.0092577/step, 0.735473 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49714000 1925.6686 10360.3887 6867.5850 87.9105 -81279.7748 532.3675 0.0000 0.0000 24422.0390 -37083.8155 310.3584 -61505.8545 -36910.2829 311.3764 -86.3288 -58.2463 350049.3898 -24.4027 -24.3252 PRESSURE: 49714500 -142.46 -25.7122 -130.932 -25.7122 -201.483 327.135 -130.932 327.135 52.549 GPRESSURE: 49714500 -62.4707 176.311 51.2678 -370.944 -259.791 290.841 -115.325 220.05 121 PRESSAVG: 49714500 22.3746 1.68212 51.4108 1.68212 -11.4051 2.07454 51.4108 2.07454 -3.68742 GPRESSAVG: 49714500 21.5774 2.55414 51.7633 0.0943104 -9.96898 4.07198 50.2506 1.41748 -4.41358 TIMING: 49714500 CPU: 102243, 0.00930322/step Wall: 102243, 0.00930322/step, 0.737797 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49714500 1860.8662 10397.3768 6833.0208 89.0795 -81243.4437 354.5416 0.0000 0.0000 24700.2553 -37008.3034 313.8941 -61708.5587 -36832.7605 309.7548 -97.1312 -67.0875 349083.5429 2.4274 2.3983 LDB: ============= START OF LOAD BALANCING ============== 102245 LDB: ============== END OF LOAD BALANCING =============== 102245 LDB: =============== DONE WITH MIGRATION ================ 102245 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102246 LDB: Largest compute 3083 load 0.044274 is 13.4% of average load 0.330561 LDB: Average compute 0.011298 is 3.4% of average load 0.330561 LDB: TIME 102246 LOAD: AVG 0.330561 MAX 0.361146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102246 LOAD: AVG 0.330561 MAX 0.361146 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102246 LOAD: AVG 0.330561 MAX 0.348005 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102246 LDB: =============== DONE WITH MIGRATION ================ 102246 Info: useSync: 1 useProxySync: 0 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 205.052 -50.9498 -67.9288 -50.9498 90.3284 -103.78 -67.9288 -103.78 -535.903 GPRESSURE: 49715000 87.4387 -123.196 -151.198 151.08 304.834 -254.945 -38.6588 -10.9238 -569.775 PRESSAVG: 49715000 27.6143 7.16532 -14.999 7.16532 -8.54079 18.0121 -14.999 18.0121 27.8039 GPRESSAVG: 49715000 27.0665 8.82589 -16.9119 7.62597 -7.60002 16.6372 -15.0607 18.3206 28.7183 TIMING: 49715000 CPU: 102247, 0.00933482/step Wall: 102247, 0.00933482/step, 0.739007 hours remaining, 3951.109375 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: 49715000 1907.0269 10396.2463 6844.0454 90.2168 -81451.0528 493.0653 0.0000 0.0000 24411.4733 -37308.9787 310.2242 -61720.4520 -37121.4926 310.7269 -80.1742 -59.1675 348898.0968 15.6258 16.0616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49715000 PRESSURE: 49715500 71.0071 -4.24049 1.39517 -4.24049 303.284 -435.751 1.39517 -435.751 -240.876 GPRESSURE: 49715500 236.5 -137.677 73.2142 172.18 210.142 -487.642 -62.4203 -525.469 -178.461 PRESSAVG: 49715500 -4.71602 46.8319 -10.3339 46.8319 -8.93484 -20.1644 -10.3339 -20.1644 40.3713 GPRESSAVG: 49715500 -3.60252 46.8153 -8.54865 47.006 -8.38575 -20.0923 -10.097 -18.8463 40.1193 TIMING: 49715500 CPU: 102252, 0.00922006/step Wall: 102252, 0.00922006/step, 0.728641 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49715500 1901.5048 10492.1906 6880.4998 103.3930 -81343.2777 681.2082 0.0000 0.0000 24192.6228 -37091.8585 307.4430 -61284.4813 -36920.7111 309.9046 44.4716 89.3938 349838.2478 8.9068 9.3770 PRESSURE: 49716000 -162.966 75.2013 226.178 75.2013 178.215 -202.627 226.178 -202.627 256.801 GPRESSURE: 49716000 -33.7653 162.11 268.191 214.42 148.421 -210.498 -22.237 -32.9281 221.657 PRESSAVG: 49716000 -17.4741 99.9044 -26.1239 99.9044 -13.3318 2.88195 -26.1239 2.88195 -11.2535 GPRESSAVG: 49716000 -17.3549 99.3648 -26.4165 99.4273 -12.3004 3.98937 -25.3843 3.12335 -12.6004 TIMING: 49716000 CPU: 102257, 0.00929098/step Wall: 102257, 0.00929098/step, 0.732955 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49716000 1872.3471 10508.9170 6836.8211 83.1785 -81192.3930 433.2630 0.0000 0.0000 24373.5295 -37084.3367 309.7420 -61457.8662 -36903.2654 310.3808 90.6834 112.1042 349904.0836 -14.0198 -14.0852 LDB: ============= START OF LOAD BALANCING ============== 102260 LDB: ============== END OF LOAD BALANCING =============== 102260 LDB: =============== DONE WITH MIGRATION ================ 102260 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102260 LDB: Largest compute 3083 load 0.042870 is 13.0% of average load 0.330853 LDB: Average compute 0.011286 is 3.4% of average load 0.330853 LDB: TIME 102260 LOAD: AVG 0.330853 MAX 0.368068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102260 LOAD: AVG 0.330853 MAX 0.368068 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102260 LOAD: AVG 0.330853 MAX 0.348462 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102260 LDB: =============== DONE WITH MIGRATION ================ 102260 Info: useSync: 1 useProxySync: 0 PRESSURE: 49716500 165.132 95.4962 -207.292 95.4962 765.332 -407.304 -207.292 -407.304 -61.0568 GPRESSURE: 49716500 375.978 37.4564 -199.75 97.7308 571.192 -303.579 -233.121 -386.636 10.5901 PRESSAVG: 49716500 6.85455 26.1986 -42.6547 26.1986 -5.07134 -64.2364 -42.6547 -64.2364 13.0296 GPRESSAVG: 49716500 6.47752 23.6905 -42.6253 27.5398 -4.77033 -66.1687 -41.2266 -64.4125 14.502 TIMING: 49716500 CPU: 102261, 0.00939137/step Wall: 102261, 0.00939138/step, 0.739571 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49716500 1918.3426 10405.8292 6890.8130 86.8000 -81420.3129 605.9092 0.0000 0.0000 24346.1997 -37166.4191 309.3947 -61512.6188 -36986.3930 310.0998 289.8025 319.2533 348989.9182 4.9376 5.4031 PRESSURE: 49717000 -295.994 -153.461 -73.1155 -153.461 268.729 171.981 -73.1155 171.981 467.733 GPRESSURE: 49717000 -214.923 7.04427 49.612 -100.654 281.601 179.892 88.4217 7.7781 489.541 PRESSAVG: 49717000 4.58873 106.415 37.3878 106.415 11.5039 -27.8444 37.3878 -27.8444 3.95314 GPRESSAVG: 49717000 4.72315 107.729 37.1528 107.635 11.1963 -30.5109 35.6675 -28.0932 4.97441 TIMING: 49717000 CPU: 102266, 0.00933594/step Wall: 102266, 0.00933594/step, 0.733908 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49717000 1888.0392 10407.6377 6876.8565 86.8122 -81281.4204 529.4633 0.0000 0.0000 24348.3751 -37144.2362 309.4223 -61492.6114 -36973.0027 310.2229 146.8226 185.4063 349479.8233 6.6819 6.9646 PRESSURE: 49717500 -366.858 364.596 225.602 364.596 32.8392 -169.064 225.602 -169.064 -390.724 GPRESSURE: 49717500 -327.976 442.734 389.478 361.979 -18.671 27.6334 325.662 -242.908 -358.976 PRESSAVG: 49717500 -58.0956 121.174 -8.9344 121.174 59.4686 -82.4835 -8.9344 -82.4835 -16.9512 GPRESSAVG: 49717500 -56.1036 122.403 -7.19024 119.166 60.8951 -80.4317 -7.92558 -80.3082 -17.1112 TIMING: 49717500 CPU: 102271, 0.00931437/step Wall: 102271, 0.00931437/step, 0.730919 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49717500 1903.8074 10340.1657 6810.2587 94.1747 -81427.7130 640.9571 0.0000 0.0000 24251.5468 -37386.8027 308.1918 -61638.3494 -37202.6176 308.8861 -241.5807 -235.2077 350129.5239 -5.1927 -4.1066 LDB: ============= START OF LOAD BALANCING ============== 102275 LDB: ============== END OF LOAD BALANCING =============== 102275 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102275 LDB: ============= START OF LOAD BALANCING ============== 102275 LDB: Largest compute 3083 load 0.044604 is 13.5% of average load 0.330493 LDB: Average compute 0.011275 is 3.4% of average load 0.330493 LDB: TIME 102275 LOAD: AVG 0.330493 MAX 0.362091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102275 LOAD: AVG 0.330493 MAX 0.362091 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102275 LOAD: AVG 0.330493 MAX 0.348012 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102275 LDB: =============== DONE WITH MIGRATION ================ 102275 Info: useSync: 1 useProxySync: 0 PRESSURE: 49718000 259.293 -39.8638 2.69568 -39.8638 37.1114 -137.829 2.69568 -137.829 114.893 GPRESSURE: 49718000 109.351 -131.236 -86.7367 -26.6806 26.41 -185.733 18.1996 -52.5065 342.777 PRESSAVG: 49718000 -63.2306 45.817 38.625 45.817 10.8971 -5.01822 38.625 -5.01822 -3.28958 GPRESSAVG: 49718000 -64.427 43.1813 38.5986 48.0101 11.5711 -5.57039 37.6062 -5.66247 -2.96485 TIMING: 49718000 CPU: 102275, 0.00934161/step Wall: 102275, 0.00934161/step, 0.731759 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49718000 1845.0069 10381.5923 6802.4242 90.6890 -81534.7278 636.0635 0.0000 0.0000 24371.7124 -37407.2396 309.7189 -61778.9520 -37225.9348 308.6295 137.0989 159.5126 349985.2315 -18.5410 -18.6069 PRESSURE: 49718500 -509.041 349.945 -48.3751 349.945 -483.921 -39.9509 -48.3751 -39.9509 302.354 GPRESSURE: 49718500 -408.522 109.443 -79.8237 342.747 -496.709 -26.2413 154.38 69.0658 275.814 PRESSAVG: 49718500 -42.0484 80.1439 -29.2848 80.1439 51.3042 -6.73004 -29.2848 -6.73004 19.9571 GPRESSAVG: 49718500 -41.4029 81.541 -27.5239 83.088 50.1194 -5.75086 -30.1279 -6.72405 20.3989 TIMING: 49718500 CPU: 102280, 0.00929091/step Wall: 102280, 0.00929091/step, 0.726497 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49718500 1902.0643 10405.9168 6869.0868 81.6050 -81494.3436 608.4717 0.0000 0.0000 24490.2089 -37136.9900 311.2248 -61627.1989 -36963.3107 308.8996 -230.2028 -209.8058 350397.6143 9.7377 9.7051 PRESSURE: 49719000 494.298 151.81 41.3791 151.81 -420.15 226.931 41.3791 226.931 -331.426 GPRESSURE: 49719000 555.758 48.5103 22.9114 274.705 -202.958 307.993 69.0119 340.986 -468.647 PRESSAVG: 49719000 -2.28636 58.5799 14.8058 58.5799 -19.7814 18.9942 14.8058 18.9942 20.9025 GPRESSAVG: 49719000 -0.460918 57.8743 12.5425 59.0003 -20.0528 19.8717 13.7423 17.6938 19.3133 TIMING: 49719000 CPU: 102285, 0.00940928/step Wall: 102285, 0.00940928/step, 0.734447 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49719000 1916.5983 10420.2727 6859.7779 88.7347 -81494.3853 690.6901 0.0000 0.0000 24519.1645 -36999.1472 311.5927 -61518.3117 -36821.2263 310.7854 -85.7594 -38.6153 349590.2176 -0.3884 -0.4002 LDB: ============= START OF LOAD BALANCING ============== 102290 LDB: ============== END OF LOAD BALANCING =============== 102290 LDB: =============== DONE WITH MIGRATION ================ 102290 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102290 LDB: Largest compute 1766 load 0.042589 is 12.9% of average load 0.329309 LDB: Average compute 0.011256 is 3.4% of average load 0.329309 LDB: TIME 102290 LOAD: AVG 0.329309 MAX 0.352703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102290 LOAD: AVG 0.329309 MAX 0.352703 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102290 LOAD: AVG 0.329309 MAX 0.347036 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102290 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102290 PRESSURE: 49719500 155.274 50.0711 1.58163 50.0711 1.36172 -357.766 1.58163 -357.766 -630.52 GPRESSURE: 49719500 33.1189 -44.6736 -73.3375 275.573 43.9426 -391.111 67.7386 -143.594 -485.002 PRESSAVG: 49719500 11.7965 51.8725 -30.1179 51.8725 -43.3741 -8.60692 -30.1179 -8.60692 30.7675 GPRESSAVG: 49719500 11.7629 53.3059 -31.31 51.9956 -43.7672 -9.65856 -30.893 -6.55188 32.6187 TIMING: 49719500 CPU: 102289, 0.00941148/step Wall: 102289, 0.00941147/step, 0.733311 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49719500 1888.2481 10404.2594 6865.2845 79.7068 -81489.2371 492.9699 0.0000 0.0000 24386.6641 -37372.1043 309.9089 -61758.7684 -37177.0776 310.2056 -157.9616 -135.9801 348704.2125 -0.2701 0.2048 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 -214.526 -63.3213 135.047 -63.3213 60.3542 217.341 135.047 217.341 39.9001 GPRESSURE: 49720000 -234.51 -106.122 140.332 10.8076 136.175 145.949 -6.06807 244.668 114.707 PRESSAVG: 49720000 -37.3129 102.791 8.64531 102.791 47.2057 -10.2405 8.64531 -10.2405 -26.1592 GPRESSAVG: 49720000 -37.2962 101.085 7.64927 102.192 49.1873 -8.3919 8.52523 -12.7727 -27.1534 TIMING: 49720000 CPU: 102294, 0.00933235/step Wall: 102294, 0.00933235/step, 0.725849 hours remaining, 3951.109375 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: 49720000 1826.2624 10369.9470 6828.7251 92.9695 -81532.7982 650.7049 0.0000 0.0000 24335.9954 -37428.1940 309.2650 -61764.1894 -37248.9917 308.4657 -38.0904 5.4573 349980.3557 -5.4221 -5.0874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49720000 PRESSURE: 49720500 22.5637 6.50742 58.8379 6.50742 -170.296 92.843 58.8379 92.843 705.713 GPRESSURE: 49720500 11.3136 87.6249 196.735 -8.00027 -91.2707 202.855 -27.9581 107.054 755.651 PRESSAVG: 49720500 -65.0344 99.3608 20.8159 99.3608 7.50649 -1.97083 20.8159 -1.97083 27.6608 GPRESSAVG: 49720500 -64.5108 99.9179 17.1802 98.9853 8.47779 -2.20796 21.1816 -3.64198 29.137 TIMING: 49720500 CPU: 102299, 0.00931955/step Wall: 102299, 0.00931955/step, 0.723559 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49720500 1902.7862 10405.3525 6923.1537 84.3668 -81435.6013 568.5670 0.0000 0.0000 24294.5093 -37256.8657 308.7378 -61551.3750 -37069.9993 308.5768 185.9936 225.2313 348687.5251 -9.9557 -8.9653 LDB: ============= START OF LOAD BALANCING ============== 102305 LDB: ============== END OF LOAD BALANCING =============== 102305 LDB: =============== DONE WITH MIGRATION ================ 102305 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102305 LDB: Largest compute 3083 load 0.047483 is 14.4% of average load 0.328803 LDB: Average compute 0.011242 is 3.4% of average load 0.328803 LDB: TIME 102305 LOAD: AVG 0.328803 MAX 0.355078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102305 LOAD: AVG 0.328803 MAX 0.355078 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102305 LOAD: AVG 0.328803 MAX 0.34587 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102305 LDB: =============== DONE WITH MIGRATION ================ 102305 Info: useSync: 1 useProxySync: 0 PRESSURE: 49721000 102.985 20.8377 -42.4796 20.8377 252.624 5.64607 -42.4796 5.64607 565.8 GPRESSURE: 49721000 119.776 31.8738 -69.6852 186.798 301.092 13.4537 -144.956 10.2499 553.905 PRESSAVG: 49721000 3.1765 97.1546 21.1543 97.1546 10.5741 55.3457 21.1543 55.3457 17.6605 GPRESSAVG: 49721000 0.54906 93.9192 20.5359 96.9059 10.6827 56.1955 21.6421 54.6631 17.347 TIMING: 49721000 CPU: 102303, 0.00928588/step Wall: 102303, 0.00928588/step, 0.719656 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49721000 1880.8089 10494.8191 6904.7934 95.8333 -81488.1562 677.0066 0.0000 0.0000 24422.3880 -37012.5070 310.3629 -61434.8949 -36842.1019 310.5376 307.1367 324.9246 349603.1420 10.4703 9.5263 PRESSURE: 49721500 513.854 -144.977 46.5164 -144.977 712.092 104.204 46.5164 104.204 311.469 GPRESSURE: 49721500 422.548 -102.35 116.59 -115.383 832.331 103.26 75.1617 144.739 287.07 PRESSAVG: 49721500 34.4536 100.791 72.1038 100.791 -25.1411 14.2553 72.1038 14.2553 -5.93896 GPRESSAVG: 49721500 33.0015 102.671 72.9861 98.2115 -24.1644 12.0657 72.2089 13.8676 -6.33524 TIMING: 49721500 CPU: 102308, 0.00927496/step Wall: 102308, 0.00927496/step, 0.717521 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49721500 1886.1228 10570.2223 6879.3695 105.3806 -81669.1477 727.7967 0.0000 0.0000 24395.1778 -37105.0780 310.0171 -61500.2558 -36932.6954 310.0922 512.4717 513.9830 348789.1587 1.1245 0.8339 PRESSURE: 49722000 -360.321 105.793 26.8776 105.793 -181.704 279.78 26.8776 279.78 141.301 GPRESSURE: 49722000 -293.734 32.3321 31.0916 7.68893 -218.76 197.067 114.47 101.95 168.735 PRESSAVG: 49722000 35.7869 99.2687 8.51095 99.2687 2.97347 48.2981 8.51095 48.2981 -9.37074 GPRESSAVG: 49722000 34.1473 100.196 9.47535 99.4581 1.30222 48.8018 10.0426 46.8337 -9.15554 TIMING: 49722000 CPU: 102313, 0.00931097/step Wall: 102313, 0.00931097/step, 0.719014 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49722000 1875.0304 10400.1536 6917.0843 96.0527 -81462.5198 464.4275 0.0000 0.0000 24484.5907 -37225.1807 311.1534 -61709.7714 -37053.3570 309.7911 -133.5747 -114.5863 351164.4844 9.7966 8.7647 PRESSURE: 49722500 -138.185 -62.012 -55.7867 -62.012 -264.572 237.003 -55.7867 237.003 131.634 GPRESSURE: 49722500 -218.27 -266.614 -135.484 43.7671 -54.9689 327.816 -3.15042 98.7174 77.0309 PRESSAVG: 49722500 20.1505 16.5245 53.6672 16.5245 21.3166 28.8905 53.6672 28.8905 5.39211 GPRESSAVG: 49722500 18.942 16.5632 52.6778 16.8748 21.4021 30.2461 52.3404 31.7804 4.88209 TIMING: 49722500 CPU: 102317, 0.00927565/step Wall: 102317, 0.00927565/step, 0.714998 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49722500 1861.7121 10393.0744 6891.3861 94.2341 -81328.7503 584.2939 0.0000 0.0000 24336.0411 -37168.0088 309.2656 -61504.0499 -36994.4746 308.8810 -90.3745 -65.4027 350066.1660 15.6197 15.0754 LDB: ============= START OF LOAD BALANCING ============== 102320 LDB: ============== END OF LOAD BALANCING =============== 102320 LDB: =============== DONE WITH MIGRATION ================ 102320 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102320 LDB: Largest compute 3083 load 0.044870 is 13.6% of average load 0.329589 LDB: Average compute 0.011250 is 3.4% of average load 0.329589 LDB: TIME 102320 LOAD: AVG 0.329589 MAX 0.353053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102320 LOAD: AVG 0.329589 MAX 0.353053 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102320 LOAD: AVG 0.329589 MAX 0.347183 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102320 LDB: =============== DONE WITH MIGRATION ================ 102320 Info: useSync: 1 useProxySync: 0 PRESSURE: 49723000 -149.099 48.5999 -53.0547 48.5999 394.598 121.97 -53.0547 121.97 -257.444 GPRESSURE: 49723000 -169.634 56.8499 -55.4507 71.7072 513.215 66.7884 -48.7602 204.228 -399.931 PRESSAVG: 49723000 -32.1701 127.392 -12.865 127.392 28.2431 -17.0511 -12.865 -17.0511 -10.2674 GPRESSAVG: 49723000 -31.2596 127.431 -11.6598 129.295 28.1261 -16.9614 -13.6864 -15.7256 -8.20205 TIMING: 49723000 CPU: 102322, 0.00934011/step Wall: 102322, 0.00934011/step, 0.71867 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49723000 1955.7131 10570.1600 6887.2803 82.0243 -81522.2134 714.7415 0.0000 0.0000 24530.1617 -36782.1326 311.7325 -61312.2943 -36608.4617 310.7509 -3.9814 -18.7833 351045.6542 -4.7315 -3.7785 PRESSURE: 49723500 -40.6624 87.7212 -70.826 87.7212 -93.1084 -91.1032 -70.826 -91.1032 46.0712 GPRESSURE: 49723500 42.6206 165.693 -75.5396 195.165 -97.2753 -35.3149 -168.598 -184.499 117.798 PRESSAVG: 49723500 -9.03775 86.3 12.0339 86.3 -10.0588 4.31443 12.0339 4.31443 -7.1615 GPRESSAVG: 49723500 -8.88995 85.9059 12.7382 86.8186 -8.5646 4.28456 10.0408 5.29542 -7.01387 TIMING: 49723500 CPU: 102327, 0.00933345/step Wall: 102327, 0.00933345/step, 0.716861 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49723500 1965.5753 10370.3794 6846.9491 93.5886 -81196.6140 573.8804 0.0000 0.0000 24605.3842 -36740.8570 312.6884 -61346.2413 -36561.6523 311.8506 -29.2332 21.0476 350140.9812 -8.7527 -8.1561 PRESSURE: 49724000 -641.504 241.234 -23.7745 241.234 -359.769 24.8036 -23.7745 24.8036 275.969 GPRESSURE: 49724000 -493.393 90.0682 -60.7655 276.237 -314.383 -49.3852 -116.568 114.849 147.574 PRESSAVG: 49724000 -23.2743 132.249 4.13349 132.249 -26.794 55.7621 4.13349 55.7621 -10.9155 GPRESSAVG: 49724000 -22.7107 133.289 5.17387 132.987 -26.5071 58.5553 2.60212 54.6595 -10.9916 TIMING: 49724000 CPU: 102331, 0.0093622/step Wall: 102331, 0.0093622/step, 0.717769 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49724000 1928.4502 10393.6576 6879.6183 89.5905 -81472.2110 710.5873 0.0000 0.0000 24360.5009 -37109.8061 309.5764 -61470.3071 -36926.0616 311.3739 -241.7682 -220.0673 351248.9587 -20.3279 -20.0698 LDB: ============= START OF LOAD BALANCING ============== 102335 LDB: ============== END OF LOAD BALANCING =============== 102335 LDB: =============== DONE WITH MIGRATION ================ 102335 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102335 LDB: Largest compute 3083 load 0.045372 is 13.8% of average load 0.329661 LDB: Average compute 0.011237 is 3.4% of average load 0.329661 LDB: TIME 102335 LOAD: AVG 0.329661 MAX 0.353096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102335 LOAD: AVG 0.329661 MAX 0.353096 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102335 LOAD: AVG 0.329661 MAX 0.347574 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102335 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102335 PRESSURE: 49724500 441.136 151.334 519.197 151.334 -45.2175 -67.161 519.197 -67.161 -332.39 GPRESSURE: 49724500 278.463 165.043 597.953 178.318 137.188 -111.659 422.031 -149.086 -271.725 PRESSAVG: 49724500 2.12219 58.3581 -8.7883 58.3581 -20.015 -21.2912 -8.7883 -21.2912 -13.7983 GPRESSAVG: 49724500 2.26994 57.1295 -9.6482 60.9359 -20.2832 -25.078 -8.86333 -18.5998 -11.6706 TIMING: 49724500 CPU: 102336, 0.00929012/step Wall: 102336, 0.00929012/step, 0.710953 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49724500 1879.6128 10391.0609 6904.9300 93.1477 -81242.1571 549.9172 0.0000 0.0000 24735.3444 -36688.1440 314.3400 -61423.4885 -36510.6304 310.8858 21.1760 47.9753 350713.9108 -10.5637 -9.8946 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 320.647 126.651 39.1887 126.651 -302.266 -194.475 39.1887 -194.475 -90.5076 GPRESSURE: 49725000 413.667 163.681 -11.9229 139.365 -270.522 -242.807 151.123 -226.806 -142.026 PRESSAVG: 49725000 -2.11627 63.5688 23.9231 63.5688 -46.2619 -16.8989 23.9231 -16.8989 0.976835 GPRESSAVG: 49725000 -2.65769 63.1386 26.4906 63.5078 -46.5599 -15.3446 24.6664 -17.4827 2.56162 TIMING: 49725000 CPU: 102341, 0.00927704/step Wall: 102341, 0.00927704/step, 0.708663 hours remaining, 3951.109375 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: 49725000 1914.4445 10518.0110 6869.9522 89.4654 -81329.3179 714.7742 0.0000 0.0000 24447.0725 -36775.5981 310.6766 -61222.6706 -36598.4018 311.2269 -24.0420 0.3728 351187.3299 -15.8004 -15.5520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49725000 PRESSURE: 49725500 -324.033 -47.9966 -39.0567 -47.9966 293.033 150.044 -39.0567 150.044 184.032 GPRESSURE: 49725500 -370.477 -2.138 -17.8279 -176.344 201.983 42.6629 -24.5831 -11.748 315.034 PRESSAVG: 49725500 -4.34727 24.1216 18.1721 24.1216 -10.4957 3.0572 18.1721 3.0572 -35.1469 GPRESSAVG: 49725500 -4.95838 25.7362 18.1448 24.8154 -8.95965 3.03933 19.6018 1.53822 -35.6949 TIMING: 49725500 CPU: 102345, 0.00927235/step Wall: 102345, 0.00927235/step, 0.707017 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49725500 1910.3421 10546.9660 6877.5459 96.7403 -81421.8511 550.6052 0.0000 0.0000 24516.4939 -36923.1576 311.5588 -61439.6515 -36741.2926 311.2452 51.0106 48.8468 351734.0659 -16.6633 -16.5377 LDB: ============= START OF LOAD BALANCING ============== 102350 LDB: ============== END OF LOAD BALANCING =============== 102350 LDB: =============== DONE WITH MIGRATION ================ 102350 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102350 LDB: Largest compute 1338 load 0.042555 is 12.9% of average load 0.329336 LDB: Average compute 0.011250 is 3.4% of average load 0.329336 LDB: TIME 102350 LOAD: AVG 0.329336 MAX 0.352023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102350 LOAD: AVG 0.329336 MAX 0.352023 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102350 LOAD: AVG 0.329336 MAX 0.346711 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102350 LDB: =============== DONE WITH MIGRATION ================ 102350 Info: useSync: 1 useProxySync: 0 PRESSURE: 49726000 -63.1787 -196.964 84.2349 -196.964 126.732 284.569 84.2349 284.569 249.618 GPRESSURE: 49726000 1.51196 -236.587 28.4426 -133.996 137.252 391.94 2.32195 414.595 238.58 PRESSAVG: 49726000 16.515 11.9221 20.367 11.9221 7.15644 -7.04668 20.367 -7.04668 16.2103 GPRESSAVG: 49726000 16.6095 11.1084 20.4454 11.7459 6.1101 -8.62589 20.9277 -5.05417 16.1059 TIMING: 49726000 CPU: 102350, 0.00930422/step Wall: 102350, 0.00930422/step, 0.708154 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49726000 1947.1031 10349.8710 6879.0786 100.9422 -81400.0195 673.1054 0.0000 0.0000 24424.8371 -37025.0821 310.3940 -61449.9191 -36854.7796 311.0531 104.3903 125.7813 351021.3465 13.2939 12.9419 PRESSURE: 49726500 -306.317 296.376 51.7358 296.376 223.011 -53.4616 51.7358 -53.4616 -489.997 GPRESSURE: 49726500 -404.175 207.047 -12.3546 449.984 260.837 30.798 201.123 200.404 -340.061 PRESSAVG: 49726500 -9.2836 60.854 16.9146 60.854 59.3562 36.9318 16.9146 36.9318 -0.853105 GPRESSAVG: 49726500 -12.5639 62.653 19.1933 61.7061 60.1969 36.4733 15.3674 38.1282 1.43642 TIMING: 49726500 CPU: 102355, 0.00932649/step Wall: 102355, 0.00932649/step, 0.708554 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49726500 1903.0548 10493.5891 6854.5587 93.8027 -81206.4875 514.4761 0.0000 0.0000 24264.2546 -37082.7514 308.3533 -61347.0060 -36911.1444 310.0202 -191.1010 -161.1331 350895.8649 16.4065 16.3565 PRESSURE: 49727000 -847.543 -40.5328 -252.113 -40.5328 -465.709 -76.2141 -252.113 -76.2141 -645.296 GPRESSURE: 49727000 -809.512 -286.223 -261.812 -20.3991 -302.445 -41.9855 -87.6757 -36.0618 -715.674 PRESSAVG: 49727000 -19.7897 7.45252 13.7003 7.45252 -51.7609 9.17763 13.7003 9.17763 0.512183 GPRESSAVG: 49727000 -19.0737 5.6524 14.063 7.97285 -52.6488 9.2284 14.3586 7.9831 2.30879 TIMING: 49727000 CPU: 102359, 0.00928176/step Wall: 102359, 0.00928176/step, 0.703867 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49727000 1931.8003 10411.5350 6884.4671 96.0942 -81217.5623 553.6580 0.0000 0.0000 24345.3003 -36994.7074 309.3832 -61340.0077 -36816.3124 309.8097 -652.8492 -609.2102 351305.5254 -23.6795 -23.1379 LDB: ============= START OF LOAD BALANCING ============== 102364 LDB: ============== END OF LOAD BALANCING =============== 102364 LDB: =============== DONE WITH MIGRATION ================ 102364 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102365 LDB: Largest compute 3083 load 0.043881 is 13.3% of average load 0.329201 LDB: Average compute 0.011224 is 3.4% of average load 0.329201 LDB: TIME 102365 LOAD: AVG 0.329201 MAX 0.360702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102365 LOAD: AVG 0.329201 MAX 0.360702 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102365 LOAD: AVG 0.329201 MAX 0.347001 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102365 LDB: =============== DONE WITH MIGRATION ================ 102365 Info: useSync: 1 useProxySync: 0 PRESSURE: 49727500 -585.16 -186.555 282.001 -186.555 -678.448 376.723 282.001 376.723 275.811 GPRESSURE: 49727500 -555.184 -174.414 358.549 -205.287 -673.126 291.713 456.558 355.411 279.537 PRESSAVG: 49727500 -27.4578 1.31008 -5.70876 1.31008 -8.61155 6.33264 -5.70876 6.33264 -14.1914 GPRESSAVG: 49727500 -27.6785 2.15289 -5.37195 1.52493 -8.19591 6.85836 -4.6386 6.33736 -15.5072 TIMING: 49727500 CPU: 102364, 0.00938006/step Wall: 102364, 0.00938006/step, 0.710018 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49727500 1911.1721 10427.9220 6873.3482 94.0763 -81590.8192 728.6519 0.0000 0.0000 24523.9922 -37031.6565 311.6541 -61555.6487 -36851.2724 309.8081 -329.2655 -316.2578 350984.1307 -16.7536 -17.1272 PRESSURE: 49728000 -162.488 -568.058 213.739 -568.058 133.469 -318.492 213.739 -318.492 -313.392 GPRESSURE: 49728000 -131.625 -483.02 166.915 -485.45 103.101 -67.9217 -7.95294 -202.746 -210.124 PRESSAVG: 49728000 -21.4347 -2.43655 -2.90589 -2.43655 -55.8624 -12.3975 -2.90589 -12.3975 5.7405 GPRESSAVG: 49728000 -23.4195 -1.19962 -2.60229 -3.61924 -54.3592 -10.7439 -5.45357 -10.6503 7.40723 TIMING: 49728000 CPU: 102369, 0.00929967/step Wall: 102369, 0.00929967/step, 0.702642 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49728000 1920.0530 10379.6523 6888.3495 100.7584 -81348.9553 581.0304 0.0000 0.0000 24471.2859 -37007.8259 310.9843 -61479.1118 -36824.6523 310.1910 -114.1370 -79.5495 350500.1823 -23.8522 -23.4572 PRESSURE: 49728500 255.497 71.9066 76.298 71.9066 -168.762 77.6251 76.298 77.6251 -173.973 GPRESSURE: 49728500 419.713 139.744 -60.7247 0.552368 -244.556 120.308 11.7491 -11.802 -234.145 PRESSAVG: 49728500 -18.6135 7.46151 28.3786 7.46151 26.8934 40.5613 28.3786 40.5613 13.7467 GPRESSAVG: 49728500 -18.8726 7.85854 28.6691 7.1631 25.8943 39.903 28.8926 40.4737 14.223 TIMING: 49728500 CPU: 102373, 0.00938765/step Wall: 102373, 0.00938765/step, 0.707985 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49728500 1977.8297 10512.5832 6859.7695 81.1143 -81618.6739 737.9277 0.0000 0.0000 24467.9883 -36981.4611 310.9424 -61449.4495 -36797.6981 311.5411 -29.0793 -19.6626 350307.2620 7.3422 7.0815 LDB: ============= START OF LOAD BALANCING ============== 102379 LDB: ============== END OF LOAD BALANCING =============== 102379 LDB: =============== DONE WITH MIGRATION ================ 102379 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102380 LDB: Largest compute 3083 load 0.045318 is 13.7% of average load 0.330441 LDB: Average compute 0.011265 is 3.4% of average load 0.330441 LDB: TIME 102380 LOAD: AVG 0.330441 MAX 0.357889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102380 LOAD: AVG 0.330441 MAX 0.357889 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102380 LOAD: AVG 0.330441 MAX 0.348283 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102380 LDB: =============== DONE WITH MIGRATION ================ 102380 Info: useSync: 1 useProxySync: 0 PRESSURE: 49729000 -252.502 -138.561 -129.096 -138.561 -186.255 162.679 -129.096 162.679 187.86 GPRESSURE: 49729000 -273.047 -110.019 -196.388 -240.498 -40.9969 104.85 -255.605 282.217 86.773 PRESSAVG: 49729000 -4.70275 15.0164 65.051 15.0164 -36.2311 82.3904 65.051 82.3904 -5.01343 GPRESSAVG: 49729000 -5.0633 15.7056 65.6101 14.2707 -36.2748 83.3756 65.6012 81.1939 -3.46949 TIMING: 49729000 CPU: 102378, 0.00936834/step Wall: 102378, 0.00936834/step, 0.705227 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49729000 1920.8778 10457.4541 6881.1625 88.9145 -81273.2720 503.3129 0.0000 0.0000 24551.4918 -36870.0584 312.0036 -61421.5503 -36692.9588 311.8980 -83.6323 -75.7571 348534.3622 -15.3158 -14.9359 PRESSURE: 49729500 129.846 41.1446 212.545 41.1446 71.8665 -148.717 212.545 -148.717 74.1494 GPRESSURE: 49729500 185.68 49.5822 213.956 45.1255 176.209 -174.836 235.958 -318.637 -50.8677 PRESSAVG: 49729500 -31.6242 23.3548 -18.8824 23.3548 49.2645 -10.3549 -18.8824 -10.3549 2.14029 GPRESSAVG: 49729500 -28.6099 24.5379 -18.719 23.5287 48.5782 -10.8382 -18.9513 -10.0614 2.8022 TIMING: 49729500 CPU: 102383, 0.00935288/step Wall: 102383, 0.00935288/step, 0.702765 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49729500 1934.0860 10459.0046 6879.6614 94.7227 -81553.9858 699.7509 0.0000 0.0000 24526.0459 -36960.7143 311.6802 -61486.7602 -36779.5117 312.2830 91.9541 103.6739 348904.4564 6.5935 7.5902 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 -484.398 -38.8239 114.849 -38.8239 56.0283 205.841 114.849 205.841 -227.386 GPRESSURE: 49730000 -326.43 124.468 48.7831 -199.186 -134.099 245.088 76.6761 157.842 -140.789 PRESSAVG: 49730000 -28.9169 9.62964 85.8297 9.62964 78.4096 -5.29727 85.8297 -5.29727 -5.34237 GPRESSAVG: 49730000 -27.8745 8.69999 84.2276 11.6109 76.7678 -4.86067 85.5274 -6.58345 -5.17791 TIMING: 49730000 CPU: 102387, 0.00947655/step Wall: 102387, 0.00947655/step, 0.710741 hours remaining, 3951.109375 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: 49730000 1918.6539 10448.4941 6943.3041 89.2694 -81288.8937 529.6687 0.0000 0.0000 24637.0469 -36722.4565 313.0908 -61359.5034 -36534.2718 311.8586 -218.5851 -200.4395 350176.6657 14.7168 14.5718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49730000 PRESSURE: 49730500 -372.881 258.392 -194.132 258.392 17.5903 -48.1345 -194.132 -48.1345 -126.136 GPRESSURE: 49730500 -405.723 84.1403 -226.052 326.481 72.3074 -16.4416 -310.519 -70.4512 -171.356 PRESSAVG: 49730500 4.36445 -14.5322 -25.1626 -14.5322 21.5297 -73.699 -25.1626 -73.699 -20.1308 GPRESSAVG: 49730500 5.42818 -13.8307 -24.0391 -13.6889 25.1824 -73.479 -24.5517 -75.5329 -19.0766 TIMING: 49730500 CPU: 102392, 0.00942977/step Wall: 102392, 0.00942977/step, 0.705923 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49730500 1911.8409 10458.5568 6894.2637 96.6565 -81459.5003 532.0541 0.0000 0.0000 24388.3235 -37177.8047 309.9300 -61566.1282 -37001.9533 311.3225 -160.4758 -168.2572 350776.5443 1.9211 3.8446 LDB: ============= START OF LOAD BALANCING ============== 102395 LDB: ============== END OF LOAD BALANCING =============== 102395 LDB: =============== DONE WITH MIGRATION ================ 102395 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102395 LDB: Largest compute 3084 load 0.041970 is 12.8% of average load 0.329139 LDB: Average compute 0.011236 is 3.4% of average load 0.329139 LDB: TIME 102395 LOAD: AVG 0.329139 MAX 0.368767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102395 LOAD: AVG 0.329139 MAX 0.368767 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102395 LOAD: AVG 0.329139 MAX 0.346262 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102395 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102395 PRESSURE: 49731000 318.567 46.4706 -191.522 46.4706 56.0535 -59.0533 -191.522 -59.0533 -922.675 GPRESSURE: 49731000 222.616 -65.8281 -234.213 32.1289 62.0145 0.543079 -62.7896 155.452 -823.549 PRESSAVG: 49731000 4.73144 -2.00924 -63.1138 -2.00924 -47.872 -4.01451 -63.1138 -4.01451 -18.314 GPRESSAVG: 49731000 5.02659 -2.87589 -63.6037 -2.58812 -48.0086 -4.30768 -62.0631 -1.83469 -17.7638 TIMING: 49731000 CPU: 102397, 0.00940375/step Wall: 102397, 0.00940375/step, 0.702669 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49731000 1926.4990 10374.7176 6882.9074 88.4251 -81445.9734 620.6294 0.0000 0.0000 24521.8934 -37030.9017 311.6274 -61552.7951 -36850.4445 310.2499 -182.6849 -179.6392 350131.7782 -20.4849 -20.2486 PRESSURE: 49731500 -72.2511 -75.4729 21.8458 -75.4729 538.471 -0.0506593 21.8458 -0.0506593 63.1769 GPRESSURE: 49731500 15.9155 -246.376 -52.3797 -268.067 523.018 -34.0453 -69.7981 -151.165 74.3778 PRESSAVG: 49731500 -2.81063 6.25111 -2.68816 6.25111 37.7295 -74.9656 -2.68816 -74.9656 -0.785423 GPRESSAVG: 49731500 -4.19554 4.58571 -3.56674 6.23626 38.0381 -76.0067 -2.58445 -76.6604 -1.3208 TIMING: 49731500 CPU: 102401, 0.00925216/step Wall: 102401, 0.00925216/step, 0.690057 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49731500 1961.3400 10486.9891 6963.5260 85.9410 -81714.8842 829.5302 0.0000 0.0000 24328.0812 -37059.4765 309.1644 -61387.5578 -36887.3975 310.2771 176.4658 204.4370 350250.3745 11.3778 10.8406 PRESSURE: 49732000 237.378 158.794 -77.0189 158.794 -378.093 258.023 -77.0189 258.023 409.073 GPRESSURE: 49732000 209.6 136.292 146.941 36.3615 -279.571 86.125 -221.267 296.552 363.45 PRESSAVG: 49732000 39.6519 14.1502 -28.2908 14.1502 13.8706 90.8534 -28.2908 90.8534 -25.2131 GPRESSAVG: 49732000 39.4444 13.2966 -29.3358 13.7494 14.2219 91.4247 -27.9456 90.9471 -25.0475 TIMING: 49732000 CPU: 102406, 0.00929262/step Wall: 102406, 0.00929262/step, 0.691784 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49732000 1898.9225 10398.3075 6952.3840 83.9518 -81436.9959 555.8860 0.0000 0.0000 24326.3540 -37221.1901 309.1425 -61547.5441 -37046.3987 310.0659 89.4526 97.8265 351590.0762 9.4365 9.5396 LDB: ============= START OF LOAD BALANCING ============== 102409 LDB: ============== END OF LOAD BALANCING =============== 102409 LDB: =============== DONE WITH MIGRATION ================ 102409 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102410 LDB: Largest compute 454 load 0.044585 is 13.6% of average load 0.328914 LDB: Average compute 0.011265 is 3.4% of average load 0.328914 LDB: TIME 102410 LOAD: AVG 0.328914 MAX 0.359005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102410 LOAD: AVG 0.328914 MAX 0.359005 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102410 LOAD: AVG 0.328914 MAX 0.346381 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102410 LDB: =============== DONE WITH MIGRATION ================ 102410 Info: useSync: 1 useProxySync: 0 PRESSURE: 49732500 -59.8866 86.8392 209.625 86.8392 -51.5987 141.251 209.625 141.251 90.6662 GPRESSURE: 49732500 -29.8217 107.582 237.554 164.685 -42.1821 46.7212 171.874 71.1207 122.022 PRESSAVG: 49732500 9.09032 10.3971 14.5547 10.3971 28.3906 4.09956 14.5547 4.09956 -11.9969 GPRESSAVG: 49732500 8.3536 10.9173 15.1922 8.79125 27.9938 3.99359 14.1953 5.29191 -10.9233 TIMING: 49732500 CPU: 102411, 0.00936409/step Wall: 102411, 0.00936409/step, 0.695804 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49732500 1850.6695 10388.0351 6915.0244 93.8019 -81206.9355 303.8520 0.0000 0.0000 24565.2160 -37090.3367 312.1780 -61655.5526 -36894.5466 310.0293 -6.9397 16.6728 348620.0665 8.4947 8.4747 PRESSURE: 49733000 155.44 169.61 191.566 169.61 636.556 321.699 191.566 321.699 504.183 GPRESSURE: 49733000 148.987 -51.2855 129.937 101.553 642.876 236.931 60.8439 242.268 561.63 PRESSAVG: 49733000 17.4936 -24.6343 16.5524 -24.6343 -12.2076 19.6025 16.5524 19.6025 3.86099 GPRESSAVG: 49733000 19.2693 -25.5451 16.6624 -25.6855 -11.7376 19.1956 15.7681 16.7229 4.02734 TIMING: 49733000 CPU: 102415, 0.00930604/step Wall: 102415, 0.00930604/step, 0.690198 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49733000 1918.6547 10465.2866 6894.9399 80.0139 -81438.0138 761.0938 0.0000 0.0000 24507.2808 -36810.7441 311.4417 -61318.0249 -36632.0430 311.2583 432.0594 451.1646 348942.5496 3.0490 3.8530 PRESSURE: 49733500 186.574 -304.178 -314.028 -304.178 287.902 -183 -314.028 -183 932.145 GPRESSURE: 49733500 303.294 -228.224 -327.131 -266.62 294.153 -248.226 -233.451 -166.855 863.309 PRESSAVG: 49733500 -72.9375 -14.0671 -22.5359 -14.0671 2.89503 -77.5921 -22.5359 -77.5921 -0.378398 GPRESSAVG: 49733500 -73.0845 -15.4284 -21.0402 -11.998 2.94097 -76.227 -23.0985 -76.6598 -3.82509 TIMING: 49733500 CPU: 102420, 0.00928326/step Wall: 102420, 0.00928326/step, 0.687219 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49733500 1907.4167 10381.2359 6871.0191 95.9680 -81240.6869 583.6511 0.0000 0.0000 24395.7156 -37005.6804 310.0239 -61401.3960 -36832.1447 310.9710 468.8737 486.9186 350277.6264 -23.4736 -24.6562 LDB: ============= START OF LOAD BALANCING ============== 102424 LDB: ============== END OF LOAD BALANCING =============== 102424 LDB: =============== DONE WITH MIGRATION ================ 102424 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102425 LDB: Largest compute 3083 load 0.044085 is 13.4% of average load 0.329307 LDB: Average compute 0.011252 is 3.4% of average load 0.329307 LDB: TIME 102425 LOAD: AVG 0.329307 MAX 0.353427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102425 LOAD: AVG 0.329307 MAX 0.353427 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102425 LOAD: AVG 0.329307 MAX 0.347121 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102425 LDB: =============== DONE WITH MIGRATION ================ 102425 Info: useSync: 1 useProxySync: 0 PRESSURE: 49734000 -51.2566 -436.88 113.001 -436.88 -339.901 -69.4781 113.001 -69.4781 81.7992 GPRESSURE: 49734000 2.86221 -524.179 25.8509 -314.192 -303.942 -254.07 254.941 -208.604 68.4294 PRESSAVG: 49734000 36.1297 -17.3864 -31.0271 -17.3864 -3.1743 -54.7094 -31.0271 -54.7094 2.4957 GPRESSAVG: 49734000 34.8727 -18.8628 -32.0867 -17.1633 -2.01631 -52.7003 -29.3875 -55.6934 2.65454 TIMING: 49734000 CPU: 102425, 0.00930436/step Wall: 102425, 0.00930435/step, 0.687488 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49734000 1933.8161 10480.1235 6920.9058 93.2856 -81185.4157 369.1772 0.0000 0.0000 24251.5176 -37136.5898 308.1914 -61388.1074 -36963.8610 309.2554 -103.1194 -77.5502 350135.1815 11.8170 11.8370 PRESSURE: 49734500 -490.368 -65.9722 -453.671 -65.9722 435.23 -438.319 -453.671 -438.319 -397.14 GPRESSURE: 49734500 -372.266 -204.886 -512.345 144.858 217.524 -498.834 -327.026 -386.275 -242.779 PRESSAVG: 49734500 4.64083 -41.7422 -24.0889 -41.7422 -46.1048 -13.2043 -24.0889 -13.2043 10.8743 GPRESSAVG: 49734500 3.76317 -40.6038 -23.6388 -41.8662 -46.8509 -12.9456 -24.0176 -13.6613 10.3433 TIMING: 49734500 CPU: 102429, 0.00936057/step Wall: 102429, 0.00936057/step, 0.690342 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49734500 1854.3872 10453.6670 6881.9192 83.6770 -81368.1319 450.3921 0.0000 0.0000 24489.1926 -37154.8967 311.2118 -61644.0893 -36978.2661 310.1214 -150.7595 -132.5070 349833.8698 -10.1966 -10.9148 WRITING COORDINATES TO DCD FILE AT STEP 49735000 WRITING COORDINATES TO RESTART FILE AT STEP 49735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49735000 -369.129 -97.0864 -484.98 -97.0864 17.3509 281.714 -484.98 281.714 -106.648 GPRESSURE: 49735000 -378.301 -229.455 -288.111 -239.2 45.299 376.493 -393.896 -25.3938 -46.477 PRESSAVG: 49735000 -24.8943 -9.90369 -8.78188 -9.90369 62.7816 33.033 -8.78188 33.033 -2.69629 GPRESSAVG: 49735000 -24.318 -10.1667 -9.9689 -11.3725 63.4059 32.2039 -5.7549 35.2917 -3.14249 TIMING: 49735000 CPU: 102434, 0.00933094/step Wall: 102434, 0.00933094/step, 0.686861 hours remaining, 3951.109375 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: 49735000 1903.9843 10497.7512 6861.5933 84.8458 -81280.6633 482.0032 0.0000 0.0000 24449.6221 -37000.8634 310.7090 -61450.4855 -36819.4965 310.9609 -152.8089 -126.4931 350509.6867 11.7303 11.9818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49735000 LDB: ============= START OF LOAD BALANCING ============== 102439 LDB: ============== END OF LOAD BALANCING =============== 102439 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102439 LDB: ============= START OF LOAD BALANCING ============== 102440 LDB: Largest compute 454 load 0.044669 is 13.5% of average load 0.330396 LDB: Average compute 0.011261 is 3.4% of average load 0.330396 LDB: TIME 102440 LOAD: AVG 0.330396 MAX 0.357681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102440 LOAD: AVG 0.330396 MAX 0.357681 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102440 LOAD: AVG 0.330396 MAX 0.348274 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102440 LDB: =============== DONE WITH MIGRATION ================ 102440 Info: useSync: 1 useProxySync: 0 PRESSURE: 49735500 443.176 -162.647 125.686 -162.647 -118.78 191.328 125.686 191.328 124.74 GPRESSURE: 49735500 427.756 -114.418 -31.2043 -135.607 86.1397 158.723 158.732 52.5693 53.298 PRESSAVG: 49735500 -41.0159 -5.5835 49.1159 -5.5835 19.7062 -33.9808 49.1159 -33.9808 22.4607 GPRESSAVG: 49735500 -41.6444 -6.62875 50.2401 -3.82482 19.1059 -33.0589 48.2198 -35.9525 22.1067 TIMING: 49735500 CPU: 102439, 0.00937184/step Wall: 102439, 0.00937184/step, 0.68857 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49735500 1905.4816 10467.1803 6873.1143 89.2190 -81853.3230 874.6314 0.0000 0.0000 24316.7143 -37326.9819 309.0200 -61643.6963 -37155.1154 310.5355 149.7121 189.0644 349431.8887 0.3837 -0.1439 PRESSURE: 49736000 47.4378 173.342 163.828 173.342 -134.078 30.9162 163.828 30.9162 -340.836 GPRESSURE: 49736000 33.8953 118.024 200.357 35.95 -25.5522 61.2414 170.69 12.0537 -400.138 PRESSAVG: 49736000 49.1543 4.14529 0.457934 4.14529 -3.6324 -43.7 0.457934 -43.7 12.7238 GPRESSAVG: 49736000 48.8258 4.74682 1.37916 2.44744 -2.85354 -45.0775 2.93224 -43.2083 12.7146 TIMING: 49736000 CPU: 102443, 0.00933022/step Wall: 102443, 0.00933022/step, 0.684216 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49736000 1905.5570 10404.0205 6859.1070 91.4062 -81197.5461 366.7019 0.0000 0.0000 24393.0459 -37177.7075 309.9900 -61570.7534 -36996.8726 309.3257 -142.4920 -130.5983 350198.9933 19.4152 19.5623 PRESSURE: 49736500 632.433 -201.233 -146.168 -201.233 -264.829 202.962 -146.168 202.962 -203.424 GPRESSURE: 49736500 698.846 -59.2581 68.0564 -463.735 -342.417 359.162 -257.139 80.2827 -197.376 PRESSAVG: 49736500 69.6774 -77.6686 9.51787 -77.6686 -14.363 -15.9826 9.51787 -15.9826 26.1684 GPRESSAVG: 49736500 70.3672 -75.0922 9.49278 -77.2716 -13.6771 -14.4925 7.72266 -14.9355 26.6355 TIMING: 49736500 CPU: 102448, 0.00934853/step Wall: 102448, 0.00934853/step, 0.684261 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49736500 1937.0430 10548.4304 6896.3687 90.9026 -81685.5793 729.4373 0.0000 0.0000 24488.0232 -36995.3741 311.1970 -61483.3973 -36824.0583 310.4601 54.7264 53.0180 349397.5305 27.1609 27.7752 LDB: ============= START OF LOAD BALANCING ============== 102454 LDB: ============== END OF LOAD BALANCING =============== 102454 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102454 LDB: ============= START OF LOAD BALANCING ============== 102455 LDB: Largest compute 1040 load 0.042341 is 12.8% of average load 0.330615 LDB: Average compute 0.011307 is 3.4% of average load 0.330615 LDB: TIME 102455 LOAD: AVG 0.330615 MAX 0.359549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102455 LOAD: AVG 0.330615 MAX 0.359549 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102455 LOAD: AVG 0.330615 MAX 0.348233 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102455 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102455 PRESSURE: 49737000 617.977 539.608 -236.546 539.608 507.844 -317.352 -236.546 -317.352 402.1 GPRESSURE: 49737000 656.964 562.013 -136.82 622.654 503.146 -355.818 -297.64 -147.133 434.74 PRESSAVG: 49737000 -4.62824 2.57163 42.9084 2.57163 -3.74747 6.06229 42.9084 6.06229 -1.743 GPRESSAVG: 49737000 -3.42202 1.49903 42.9772 2.19491 -4.82062 6.35742 42.8275 5.24664 -0.058456 TIMING: 49737000 CPU: 102453, 0.00930977/step Wall: 102453, 0.00930977/step, 0.68013 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49737000 1890.2348 10542.2452 6923.3295 86.4245 -81517.5073 599.1948 0.0000 0.0000 24300.9613 -37175.1172 308.8198 -61476.0786 -36989.5005 310.8076 509.3069 531.6165 348310.8387 -3.3729 -2.7670 PRESSURE: 49737500 186.15 -146.097 147.985 -146.097 603.274 -230.023 147.985 -230.023 511.551 GPRESSURE: 49737500 362.29 -55.0327 144.178 -354.869 479.486 -398.724 -4.22908 -267.911 585.29 PRESSAVG: 49737500 -16.385 -60.1334 -11.2413 -60.1334 36.9715 -59.4179 -11.2413 -59.4179 33.3953 GPRESSAVG: 49737500 -15.9377 -60.3678 -12.4222 -60.0706 36.5063 -60.6277 -13.6481 -58.9141 34.2969 TIMING: 49737500 CPU: 102457, 0.00926585/step Wall: 102457, 0.00926585/step, 0.675635 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49737500 1801.2763 10474.5123 6846.5317 100.9024 -81565.0540 560.4912 0.0000 0.0000 24503.1554 -37278.1848 311.3893 -61781.3402 -37099.0787 310.0903 433.6588 475.6885 348009.2166 17.9939 18.2885 PRESSURE: 49738000 8.7985 -1.90666 240.889 -1.90666 161.961 77.0252 240.889 77.0252 258.859 GPRESSURE: 49738000 142.319 30.9073 335.267 -135.843 161.897 23.4544 316.193 71.9297 224.44 PRESSAVG: 49738000 -22.0909 -61.7932 0.981257 -61.7932 46.5394 -46.2414 0.981257 -46.2414 -6.49272 GPRESSAVG: 49738000 -25.0555 -61.8567 1.59017 -60.4369 44.7506 -45.4787 0.668681 -47.5023 -7.64575 TIMING: 49738000 CPU: 102462, 0.00931403/step Wall: 102462, 0.00931403/step, 0.677854 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49738000 1915.3444 10477.0186 6860.5842 80.2423 -81390.3968 617.9157 0.0000 0.0000 24194.2572 -37245.0344 307.4638 -61439.2916 -37067.9011 310.1375 143.2060 176.2186 349533.6182 5.9852 4.0164 PRESSURE: 49738500 480.957 -59.1453 77.2247 -59.1453 -11.6108 -147.603 77.2247 -147.603 564 GPRESSURE: 49738500 423.054 81.4278 76.3537 -69.96 27.7535 -132.44 -108.443 -216.256 582.557 PRESSAVG: 49738500 11.8276 -5.71584 79.499 -5.71584 -1.8145 -57.7569 79.499 -57.7569 19.3803 GPRESSAVG: 49738500 10.9406 -5.18247 80.2518 -4.77939 -1.20285 -57.7857 81.9612 -60.6088 19.5635 TIMING: 49738500 CPU: 102467, 0.00933471/step Wall: 102467, 0.00933471/step, 0.678063 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49738500 1950.8999 10456.3750 6841.8485 87.8156 -81331.5566 571.4429 0.0000 0.0000 24366.3501 -37056.8246 309.6507 -61423.1747 -36890.7986 309.4944 344.4489 344.4545 349506.6321 9.7978 9.7671 LDB: ============= START OF LOAD BALANCING ============== 102469 LDB: ============== END OF LOAD BALANCING =============== 102469 LDB: =============== DONE WITH MIGRATION ================ 102469 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102469 LDB: Largest compute 3083 load 0.050147 is 15.3% of average load 0.327740 LDB: Average compute 0.011263 is 3.4% of average load 0.327740 LDB: TIME 102469 LOAD: AVG 0.32774 MAX 0.349981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.11 MB LDB: TIME 102469 LOAD: AVG 0.32774 MAX 0.349981 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: TIME 102469 LOAD: AVG 0.32774 MAX 0.344634 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.11 MB LDB: ============== END OF LOAD BALANCING =============== 102469 LDB: =============== DONE WITH MIGRATION ================ 102469 Info: useSync: 1 useProxySync: 0 PRESSURE: 49739000 -114.933 152.857 148.479 152.857 -91.5579 -89.0329 148.479 -89.0329 43.5419 GPRESSURE: 49739000 -202.514 -24.4025 14.6467 36.274 -109.368 30.017 22.8733 -137 173.766 PRESSAVG: 49739000 -2.5066 31.9028 3.11227 31.9028 47.1165 39.1848 3.11227 39.1848 22.2786 GPRESSAVG: 49739000 -1.42656 31.6869 2.31503 32.0302 46.4215 38.5505 3.73255 39.9583 23.4367 TIMING: 49739000 CPU: 102471, 0.00935932/step Wall: 102471, 0.00935932/step, 0.67855 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49739000 1890.9401 10543.3192 6833.2313 97.5472 -81039.7320 333.7284 0.0000 0.0000 24533.8157 -36807.1501 311.7789 -61340.9658 -36627.8828 310.4936 -54.3165 -46.0389 350230.3206 22.2962 22.8105 PRESSURE: 49739500 -139.49 454.831 -105.165 454.831 -0.0761436 80.7974 -105.165 80.7974 356.725 GPRESSURE: 49739500 -175.917 487.306 42.671 407.043 109.217 74.3081 -58.4259 4.79006 317.209 PRESSAVG: 49739500 -80.0366 15.9689 -29.8893 15.9689 2.62297 -36.1249 -29.8893 -36.1249 6.76237 GPRESSAVG: 49739500 -80.41 15.0489 -29.2626 18.2504 3.06527 -35.8361 -28.7683 -34.9712 7.17743 TIMING: 49739500 CPU: 102476, 0.00928966/step Wall: 102476, 0.00928966/step, 0.67221 hours remaining, 3951.109375 MB of memory in use. ENERGY: 49739500 1882.4341 10414.5677 6856.6686 89.2087 -81111.9665 436.6560 0.0000 0.0000 24475.9766 -36956.4548 311.0439 -61432.4314 -36770.9735 311.1256 72.3864 83.5030 350256.2208 -23.5504 -23.3891 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 -154.369 -113.712 61.0689 -113.712 -183.911 -257.711 61.0689 -257.711 254.876 GPRESSURE: 49740000 -251.625 33.4391 150.243 -68.9706 9.60027 -163.433 116.92 -146.851 261.671 PRESSAVG: 49740000 13.8328 12.5398 -14.7575 12.5398 53.4956 -39.1808 -14.7575 -39.1808 -13.6205 GPRESSAVG: 49740000 11.8419 12.9865 -13.8347 10.6449 53.9896 -37.4934 -16.0781 -40.8663 -11.9236 TIMING: 49740000 CPU: 102481, 0.00927468/step Wall: 102481, 0.00927468/step, 0.669838 hours remaining, 3951.238281 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: 49740000 1923.2165 10441.5721 6847.5585 85.4790 -80895.6163 426.2112 0.0000 0.0000 24580.5676 -36591.0114 312.3731 -61171.5790 -36416.6670 311.2939 -27.8017 6.5487 350411.9430 17.9026 17.9693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49740000 LDB: ============= START OF LOAD BALANCING ============== 102484 LDB: ============== END OF LOAD BALANCING =============== 102484 LDB: =============== DONE WITH MIGRATION ================ 102484 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102484 LDB: Largest compute 454 load 0.047344 is 14.4% of average load 0.328954 LDB: Average compute 0.011235 is 3.4% of average load 0.328954 LDB: TIME 102484 LOAD: AVG 0.328954 MAX 0.352631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102484 LOAD: AVG 0.328954 MAX 0.352631 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102484 LOAD: AVG 0.328954 MAX 0.346635 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102484 LDB: =============== DONE WITH MIGRATION ================ 102484 Info: useSync: 1 useProxySync: 0 PRESSURE: 49740500 467.647 58.8244 -173.74 58.8244 162.541 -175.035 -173.74 -175.035 -42.0425 GPRESSURE: 49740500 537.368 46.1818 -44.855 -47.752 139.851 -139.258 -352.49 -94.2793 -94.9908 PRESSAVG: 49740500 0.620545 -48.6082 -49.496 -48.6082 19.2716 -17.8164 -49.496 -17.8164 7.99324 GPRESSAVG: 49740500 -0.322839 -49.6686 -50.0717 -47.2051 20.2147 -19.5148 -49.4443 -17.3126 8.99579 TIMING: 49740500 CPU: 102485, 0.00926229/step Wall: 102485, 0.00926229/step, 0.667657 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49740500 1857.6034 10467.3379 6910.1756 87.7366 -81254.5161 609.3105 0.0000 0.0000 24347.0488 -36975.3032 309.4055 -61322.3520 -36782.4640 311.3589 196.0485 194.0760 348654.1661 9.2951 9.6292 PRESSURE: 49741000 -9.66045 -46.8874 19.3716 -46.8874 200.944 -240.038 19.3716 -240.038 -106.315 GPRESSURE: 49741000 -158.369 -66.6123 -36.5572 -55.203 250.078 -239.508 -28.2346 -310.454 34.2706 PRESSAVG: 49741000 68.7581 -21.3976 35.5301 -21.3976 -55.8334 21.8726 35.5301 21.8726 -9.62908 GPRESSAVG: 49741000 67.1021 -21.0243 35.288 -21.8343 -55.4511 20.7921 35.4785 22.4239 -8.06328 TIMING: 49741000 CPU: 102490, 0.00928765/step Wall: 102490, 0.00928765/step, 0.668195 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49741000 1905.2658 10386.4150 6887.0609 94.6233 -81290.9836 563.9181 0.0000 0.0000 24385.2314 -37068.4690 309.8907 -61453.7004 -36900.4396 309.6550 28.3226 41.9933 350744.1155 1.0986 1.1959 PRESSURE: 49741500 -174.926 -352.246 108.71 -352.246 578.332 -44.8695 108.71 -44.8695 0.950428 GPRESSURE: 49741500 -157.71 -249.299 175.816 -409.044 512.774 -31.1032 31.6886 -159.962 88.0611 PRESSAVG: 49741500 -11.1019 -49.7638 -24.145 -49.7638 36.9921 27.1063 -24.145 27.1063 -35.3267 GPRESSAVG: 49741500 -13.3945 -49.6267 -24.1721 -48.0465 37.9911 26.1964 -21.828 25.7576 -35.7525 TIMING: 49741500 CPU: 102494, 0.00927216/step Wall: 102494, 0.00927216/step, 0.665793 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49741500 1919.0334 10453.0109 6909.6986 93.7386 -81371.2827 688.7546 0.0000 0.0000 24453.8810 -36853.1656 310.7631 -61307.0466 -36675.0504 310.8379 134.7854 147.7086 350556.5531 -3.1455 -3.7186 LDB: ============= START OF LOAD BALANCING ============== 102499 LDB: ============== END OF LOAD BALANCING =============== 102499 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102499 LDB: ============= START OF LOAD BALANCING ============== 102499 LDB: Largest compute 3083 load 0.043530 is 13.2% of average load 0.329897 LDB: Average compute 0.011227 is 3.4% of average load 0.329897 LDB: TIME 102499 LOAD: AVG 0.329897 MAX 0.356169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102499 LOAD: AVG 0.329897 MAX 0.356169 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102499 LOAD: AVG 0.329897 MAX 0.347584 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102499 LDB: =============== DONE WITH MIGRATION ================ 102499 Info: useSync: 1 useProxySync: 0 PRESSURE: 49742000 187.819 266.567 187.257 266.567 342.893 -39.8443 187.257 -39.8443 299.778 GPRESSURE: 49742000 314.495 155.088 -38.0646 21.8888 265.766 20.1229 142.457 18.1531 280.501 PRESSAVG: 49742000 70.9016 -32.0303 50.9843 -32.0303 -45.2518 33.4527 50.9843 33.4527 -12.0897 GPRESSAVG: 49742000 71.548 -33.1958 51.5079 -33.2002 -45.8201 33.0712 48.7703 33.1122 -11.2165 TIMING: 49742000 CPU: 102499, 0.00934584/step Wall: 102499, 0.00934584/step, 0.669785 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49742000 1867.1260 10338.0367 6827.9254 79.8331 -81374.6519 639.6937 0.0000 0.0000 24372.4562 -37249.5809 309.7283 -61622.0371 -37071.1828 310.9403 276.8301 286.9204 349801.5757 4.5200 4.8371 PRESSURE: 49742500 44.3828 109.608 -219.845 109.608 -155.903 -55.814 -219.845 -55.814 -418.044 GPRESSURE: 49742500 60.5468 -35.0395 -161.674 92.4912 -188.929 102.192 18.8902 -68.2914 -348.574 PRESSAVG: 49742500 95.5063 20.3357 -0.0169199 20.3357 -56.3854 -48.6601 -0.0169199 -48.6601 -21.1647 GPRESSAVG: 49742500 95.5527 18.6396 0.0877718 21.1307 -55.1606 -47.3578 -0.197377 -50.0864 -22.4229 TIMING: 49742500 CPU: 102504, 0.00934833/step Wall: 102504, 0.00934833/step, 0.668665 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49742500 1900.0053 10379.0324 6861.8076 91.8686 -81295.8709 490.4342 0.0000 0.0000 24437.2006 -37135.5221 310.5511 -61572.7228 -36965.0355 310.4927 -176.5214 -158.9855 351215.9335 5.9854 5.9898 PRESSURE: 49743000 -126.392 27.6393 -138.322 27.6393 317.735 -153.322 -138.322 -153.322 -101.584 GPRESSURE: 49743000 -196.335 75.6712 -117.991 68.5419 371.745 -214.356 -368.923 -74.8229 -66.8615 PRESSAVG: 49743000 42.2026 28.0776 2.44383 28.0776 -31.6501 -18.6152 2.44383 -18.6152 28.5003 GPRESSAVG: 49743000 42.9724 28.5606 1.46595 30.2213 -32.2035 -20.909 3.2687 -16.5679 27.572 TIMING: 49743000 CPU: 102509, 0.00935633/step Wall: 102509, 0.00935633/step, 0.667938 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49743000 1896.3996 10443.2773 6822.0282 89.4353 -81334.1260 425.4266 0.0000 0.0000 24427.3686 -37230.1903 310.4262 -61657.5589 -37055.0269 309.4591 29.9198 36.1829 350101.9189 13.0176 12.7803 LDB: ============= START OF LOAD BALANCING ============== 102514 LDB: ============== END OF LOAD BALANCING =============== 102514 LDB: =============== DONE WITH MIGRATION ================ 102514 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102514 LDB: Largest compute 3083 load 0.042749 is 12.9% of average load 0.331647 LDB: Average compute 0.011277 is 3.4% of average load 0.331647 LDB: TIME 102514 LOAD: AVG 0.331647 MAX 0.361978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102514 LOAD: AVG 0.331647 MAX 0.361978 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102514 LOAD: AVG 0.331647 MAX 0.349638 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102514 LDB: =============== DONE WITH MIGRATION ================ 102514 Info: useSync: 1 useProxySync: 0 PRESSURE: 49743500 -142.909 -34.2334 50.9162 -34.2334 -1018.4 133.839 50.9162 133.839 -51.9891 GPRESSURE: 49743500 -233.813 -129.939 171.353 0.573667 -793.489 233.809 -215.618 158.463 -187.06 PRESSAVG: 49743500 -6.42104 -9.29632 3.27993 -9.29632 36.1754 38.3247 3.27993 38.3247 -18.8066 GPRESSAVG: 49743500 -8.35503 -7.38383 5.114 -10.8866 37.1868 38.7741 3.23267 38.6793 -17.867 TIMING: 49743500 CPU: 102513, 0.00935267/step Wall: 102513, 0.00935267/step, 0.666378 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49743500 1909.3092 10482.5097 6873.2241 87.0693 -81411.5818 502.7048 0.0000 0.0000 24259.1242 -37297.6405 308.2881 -61556.7647 -37125.4436 310.6064 -404.4324 -404.7873 349914.7290 3.6492 3.6549 PRESSURE: 49744000 -188.552 111.651 140.3 111.651 -65.1152 422.88 140.3 422.88 -452.742 GPRESSURE: 49744000 -306.918 94.1402 187.694 376.466 4.22707 492.613 -81.7793 406.371 -391.676 PRESSAVG: 49744000 -10.941 -26.6176 -79.8875 -26.6176 -35.8538 38.1587 -79.8875 38.1587 34.5241 GPRESSAVG: 49744000 -10.8588 -28.2952 -80.3013 -28.1808 -35.3526 38.2462 -79.8034 36.9013 34.4427 TIMING: 49744000 CPU: 102518, 0.00931073/step Wall: 102518, 0.00931073/step, 0.662096 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49744000 1947.8934 10385.0628 6844.5815 79.9831 -81299.0690 616.6776 0.0000 0.0000 24267.8427 -37157.0279 308.3989 -61424.8706 -36987.7554 309.8006 -235.4695 -231.4556 350608.6644 -4.0902 -3.9229 PRESSURE: 49744500 366.578 -461.594 191.484 -461.594 -221.248 301.915 191.484 301.915 156.242 GPRESSURE: 49744500 255.981 -242.947 320.445 -572.985 -94.0879 184.185 306.845 299.307 226.607 PRESSAVG: 49744500 47.7736 -10.7652 -40.1244 -10.7652 21.5743 -1.20787 -40.1244 -1.20787 -3.907 GPRESSAVG: 49744500 48.3434 -13.041 -40.8741 -11.8709 21.6371 0.410272 -38.5672 -2.15096 -5.81306 TIMING: 49744500 CPU: 102522, 0.00927272/step Wall: 102522, 0.00927272/step, 0.658105 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49744500 1931.7589 10401.6520 6901.6256 82.2692 -81286.9248 537.6801 0.0000 0.0000 24596.7007 -36835.2384 312.5781 -61431.9390 -36660.2116 309.9639 100.5241 129.4998 348908.5591 21.8136 21.3891 LDB: ============= START OF LOAD BALANCING ============== 102529 LDB: ============== END OF LOAD BALANCING =============== 102529 LDB: =============== DONE WITH MIGRATION ================ 102529 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102529 LDB: Largest compute 3083 load 0.044419 is 13.5% of average load 0.328261 LDB: Average compute 0.011206 is 3.4% of average load 0.328261 LDB: TIME 102529 LOAD: AVG 0.328261 MAX 0.355502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102529 LOAD: AVG 0.328261 MAX 0.355502 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102529 LOAD: AVG 0.328261 MAX 0.345908 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102529 LDB: =============== DONE WITH MIGRATION ================ 102529 Info: useSync: 1 useProxySync: 0 PRESSURE: 49745000 213.713 252.849 86.9054 252.849 -383.254 -265.459 86.9054 -265.459 -38.2051 GPRESSURE: 49745000 120.777 258.632 231.184 249.813 -217.006 -295.878 -182.093 -318.679 -70.3387 PRESSAVG: 49745000 19.8964 -27.0945 13.1639 -27.0945 -44.4023 24.528 13.1639 24.528 5.93407 GPRESSAVG: 49745000 19.9295 -27.7446 13.1123 -24.4874 -44.2774 23.161 8.8641 25.0343 4.88011 TIMING: 49745000 CPU: 102527, 0.00937947/step Wall: 102527, 0.00937947/step, 0.664379 hours remaining, 3951.238281 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: 49745000 1929.9420 10354.1613 6902.3816 93.8712 -81435.9853 615.8474 0.0000 0.0000 24410.5477 -37129.2341 310.2124 -61539.7818 -36958.4976 310.5711 -69.2486 -55.5225 350960.3711 -6.1906 -6.4892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49745000 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: 49745500 -253.204 231.983 -102.28 231.983 86.563 -91.2458 -102.28 -91.2458 -189.581 GPRESSURE: 49745500 -73.4819 54.5415 -251.577 150.644 47.3067 -50.2489 6.02104 -27.3731 -254.571 PRESSAVG: 49745500 35.4016 -74.0947 -16.7436 -74.0947 -21.6759 -14.176 -16.7436 -14.176 -33.7609 GPRESSAVG: 49745500 35.5835 -75.6105 -16.2857 -73.706 -22.2792 -13.8317 -13.9932 -13.7382 -33.767 TIMING: 49745500 CPU: 102532, 0.00925465/step Wall: 102532, 0.00925465/step, 0.654252 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49745500 1928.5477 10452.5501 6875.4552 97.7000 -81605.8672 738.0561 0.0000 0.0000 24272.1792 -37241.3790 308.4540 -61513.5582 -37070.5265 309.7646 -118.7409 -93.5822 350279.5410 -6.6784 -6.8209 PRESSURE: 49746000 306.104 -12.7299 58.1053 -12.7299 8.06829 45.0678 58.1053 45.0678 536.423 GPRESSURE: 49746000 292.233 -165.121 -22.3854 -21.601 67.547 -14.8729 161.849 197.68 489.69 PRESSAVG: 49746000 39.1563 -98.1277 -4.7004 -98.1277 -14.3774 13.4818 -4.7004 13.4818 -13.6808 GPRESSAVG: 49746000 41.7559 -97.5677 -5.97985 -97.3742 -13.7467 14.0767 -3.69916 10.8908 -15.5608 TIMING: 49746000 CPU: 102536, 0.00927807/step Wall: 102536, 0.00927807/step, 0.65462 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49746000 1930.6111 10513.5188 6894.3648 88.7748 -81406.0140 644.0987 0.0000 0.0000 24304.9449 -37029.7010 308.8704 -61334.6458 -36859.0602 310.6402 283.5318 283.1569 349953.6339 3.6994 4.1495 PRESSURE: 49746500 126.859 199.074 140.62 199.074 -113.576 134.274 140.62 134.274 477.801 GPRESSURE: 49746500 170.296 18.7895 81.2844 128.984 -85.7329 58.7424 142.312 52.9751 461.706 PRESSAVG: 49746500 24.256 -6.89173 -15.5309 -6.89173 -38.7217 -5.01931 -15.5309 -5.01931 0.13207 GPRESSAVG: 49746500 24.2888 -8.24118 -15.6909 -5.14199 -38.7873 -4.54877 -16.5345 -3.21334 -1.39367 TIMING: 49746500 CPU: 102541, 0.00923845/step Wall: 102541, 0.00923845/step, 0.650541 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49746500 1857.5758 10435.6444 6845.4501 102.2146 -81180.7025 489.0301 0.0000 0.0000 24422.5390 -37028.2487 310.3648 -61450.7877 -36851.9073 310.3802 163.6944 182.0895 350176.9492 -4.7779 -5.2974 LDB: ============= START OF LOAD BALANCING ============== 102544 LDB: ============== END OF LOAD BALANCING =============== 102544 LDB: =============== DONE WITH MIGRATION ================ 102544 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102544 LDB: Largest compute 3084 load 0.042196 is 12.8% of average load 0.329293 LDB: Average compute 0.011230 is 3.4% of average load 0.329293 LDB: TIME 102544 LOAD: AVG 0.329293 MAX 0.353026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102544 LOAD: AVG 0.329293 MAX 0.353026 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102544 LOAD: AVG 0.329293 MAX 0.346774 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102544 LDB: =============== DONE WITH MIGRATION ================ 102544 Info: useSync: 1 useProxySync: 0 PRESSURE: 49747000 316.147 -135.65 252.003 -135.65 -127.477 50.5595 252.003 50.5595 -4.82081 GPRESSURE: 49747000 390.289 -151.872 216.652 16.9902 -141.809 48.4347 320.34 153.405 52.9517 PRESSAVG: 49747000 31.9747 0.327631 -21.279 0.327631 -35.2118 -81.3677 -21.279 -81.3677 33.4804 GPRESSAVG: 49747000 31.5788 1.55658 -21.8451 0.0517225 -35.6933 -81.4255 -22.0893 -82.6422 33.0207 TIMING: 49747000 CPU: 102546, 0.00928935/step Wall: 102546, 0.00928935/step, 0.652835 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49747000 1902.7482 10389.2439 6890.6032 88.6714 -81576.8310 675.8652 0.0000 0.0000 24423.9137 -37205.7855 310.3823 -61629.6992 -37026.2691 309.8024 61.2831 100.4774 348658.3421 10.0811 9.6354 PRESSURE: 49747500 182.318 -227.897 189.45 -227.897 -22.6198 3.36251 189.45 3.36251 130.54 GPRESSURE: 49747500 167.646 -322.161 54.8907 -215.527 112.135 48.8249 77.9451 -33.6309 167.17 PRESSAVG: 49747500 -8.06383 -7.9294 -29.6022 -7.9294 -33.8412 -21.465 -29.6022 -21.465 -10.4298 GPRESSAVG: 49747500 -6.30283 -6.79974 -28.939 -7.57715 -33.1803 -20.5949 -29.8356 -19.9 -9.83604 TIMING: 49747500 CPU: 102550, 0.00922869/step Wall: 102550, 0.00922868/step, 0.64729 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49747500 1916.6655 10401.3478 6887.7545 77.8106 -81723.5867 772.4233 0.0000 0.0000 24312.5260 -37355.0590 308.9667 -61667.5850 -37192.2799 309.0151 96.7459 148.9837 350433.1052 -17.4449 -16.4397 PRESSURE: 49748000 -185.101 -219.356 -187.305 -219.356 370.337 -137.324 -187.305 -137.324 -37.5374 GPRESSURE: 49748000 -188.338 -153.678 -162.47 -84.7057 413.586 -175.12 -38.9964 -82.5774 46.3932 PRESSAVG: 49748000 25.9093 -54.8875 35.4119 -54.8875 36.05 38.9116 35.4119 38.9116 4.88199 GPRESSAVG: 49748000 28.4636 -55.8051 34.8774 -54.2586 34.6526 37.6965 34.8659 40.9118 3.83504 TIMING: 49748000 CPU: 102555, 0.00930559/step Wall: 102555, 0.0093056/step, 0.651392 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49748000 1854.6143 10377.0408 6870.0467 87.4621 -81526.3982 663.2180 0.0000 0.0000 24299.4000 -37374.6164 308.7999 -61674.0163 -37191.3149 308.9323 49.2328 90.5469 350850.5126 22.2804 22.3171 LDB: ============= START OF LOAD BALANCING ============== 102558 LDB: ============== END OF LOAD BALANCING =============== 102558 LDB: =============== DONE WITH MIGRATION ================ 102558 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102559 LDB: Largest compute 454 load 0.046993 is 14.3% of average load 0.329258 LDB: Average compute 0.011215 is 3.4% of average load 0.329258 LDB: TIME 102559 LOAD: AVG 0.329258 MAX 0.356626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102559 LOAD: AVG 0.329258 MAX 0.356626 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102559 LOAD: AVG 0.329258 MAX 0.347122 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102559 LDB: =============== DONE WITH MIGRATION ================ 102559 Info: useSync: 1 useProxySync: 0 PRESSURE: 49748500 -168.801 316.565 15.8993 316.565 -202.203 -163.859 15.8993 -163.859 67.3199 GPRESSURE: 49748500 -245.252 184.782 -24.0483 308.605 -139.344 -297.558 -167.879 34.2864 85.4174 PRESSAVG: 49748500 -19.4979 -63.385 21.7645 -63.385 9.03026 2.53115 21.7645 2.53115 3.92902 GPRESSAVG: 49748500 -18.1274 -63.1628 19.1084 -65.0346 9.88486 2.3843 22.1043 2.72403 4.43053 TIMING: 49748500 CPU: 102560, 0.00924541/step Wall: 102560, 0.00924541/step, 0.645894 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49748500 1938.7378 10306.4689 6942.0507 87.2939 -81753.2119 713.0801 0.0000 0.0000 24279.0796 -37486.5009 308.5417 -61765.5806 -37313.8775 308.0426 -101.2280 -99.7262 349668.4614 -2.1795 -1.2707 PRESSURE: 49749000 362.96 -126.104 64.5582 -126.104 -7.95575 108.278 64.5582 108.278 371.475 GPRESSURE: 49749000 446.79 -272.631 65.8014 -179.399 132.014 5.86963 -37.4852 87.3655 246.573 PRESSAVG: 49749000 -76.8511 -23.5749 3.55977 -23.5749 56.7469 -49.8104 3.55977 -49.8104 -24.2658 GPRESSAVG: 49749000 -76.3015 -23.8671 4.93433 -23.7035 57.9772 -49.9525 4.01404 -50.4498 -25.1573 TIMING: 49749000 CPU: 102564, 0.00919354/step Wall: 102564, 0.00919354/step, 0.640994 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49749000 1899.3827 10455.2120 6861.4635 94.0638 -81565.0528 685.1521 0.0000 0.0000 24356.3206 -37213.4581 309.5233 -61569.7787 -37045.1194 308.6531 242.1597 275.1257 349790.7343 -14.7900 -14.4938 PRESSURE: 49749500 171.354 144.574 190.936 144.574 501.844 222.681 190.936 222.681 43.7831 GPRESSURE: 49749500 79.9244 57.3934 262.967 207.775 608.016 258.988 174.273 95.0194 83.0944 PRESSAVG: 49749500 -1.3285 -42.4059 21.398 -42.4059 -6.91933 17.1422 21.398 17.1422 7.77781 GPRESSAVG: 49749500 -0.562407 -39.8711 20.098 -45.6295 -7.19016 17.635 20.7603 16.7208 8.14007 TIMING: 49749500 CPU: 102569, 0.00923631/step Wall: 102569, 0.00923631/step, 0.642694 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49749500 1921.0469 10557.3406 6836.6532 78.6451 -81435.0143 766.8172 0.0000 0.0000 24274.9093 -36999.6020 308.4887 -61274.5113 -36831.1705 309.6704 238.9939 257.0115 351555.7470 -0.1567 0.1292 LDB: ============= START OF LOAD BALANCING ============== 102573 LDB: ============== END OF LOAD BALANCING =============== 102573 LDB: =============== DONE WITH MIGRATION ================ 102573 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102573 LDB: Largest compute 3084 load 0.044385 is 13.5% of average load 0.329965 LDB: Average compute 0.011276 is 3.4% of average load 0.329965 LDB: TIME 102574 LOAD: AVG 0.329965 MAX 0.351903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102574 LOAD: AVG 0.329965 MAX 0.351903 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102574 LOAD: AVG 0.329965 MAX 0.347829 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102574 LDB: =============== DONE WITH MIGRATION ================ 102574 Info: useSync: 1 useProxySync: 0 PRESSURE: 49750000 283.179 155.991 50.6499 155.991 433.878 278.92 50.6499 278.92 -96.2996 GPRESSURE: 49750000 269.533 196.217 17.8022 172.135 384.778 328.806 69.4404 139.212 19.6312 PRESSAVG: 49750000 7.71149 -20.6342 16.5585 -20.6342 11.791 68.3591 16.5585 68.3591 9.64388 GPRESSAVG: 49750000 8.58784 -23.1822 18.5759 -18.9097 11.7886 66.988 16.4901 67.8094 8.20306 TIMING: 49750000 CPU: 102573, 0.00927877/step Wall: 102573, 0.00927877/step, 0.644359 hours remaining, 3951.238281 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: 49750000 1874.5854 10577.5041 6907.9322 100.6870 -81542.4279 725.4785 0.0000 0.0000 24514.3063 -36841.9345 311.5310 -61356.2408 -36664.4501 311.0849 206.9190 224.6473 348686.7721 9.7155 9.5265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49750000 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: 49750500 -99.534 -28.2281 -72.9429 -28.2281 -48.0356 -249.493 -72.9429 -249.493 279.581 GPRESSURE: 49750500 -54.7318 -1.03548 -76.331 -111.123 76.3716 -143.113 -78.442 -239.723 210.991 PRESSAVG: 49750500 38.8665 17.9248 -42.6691 17.9248 5.6564 61.6956 -42.6691 61.6956 2.30863 GPRESSAVG: 49750500 37.3405 19.0538 -43.3651 17.8261 4.0528 63.8296 -42.0423 62.1088 3.41656 TIMING: 49750500 CPU: 102578, 0.00929885/step Wall: 102578, 0.00929885/step, 0.644462 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49750500 1876.0016 10363.0093 6866.4405 87.6655 -81187.4342 500.1002 0.0000 0.0000 24514.3808 -36979.8360 311.5319 -61494.2169 -36799.1373 310.4877 44.0039 77.5437 350703.1142 15.6105 14.9366 PRESSURE: 49751000 709.724 -214.328 8.4127 -214.328 -317.546 147.994 8.4127 147.994 639.754 GPRESSURE: 49751000 724.978 -296.393 102.826 -86.8093 -286.013 86.243 -72.6412 130.881 637.011 PRESSAVG: 49751000 106.709 -39.1086 -31.232 -39.1086 -83.465 12.5874 -31.232 12.5874 16.5339 GPRESSAVG: 49751000 108.527 -40.7103 -30.5646 -40.9186 -83.1191 12.4318 -32.2508 13.1899 15.1335 TIMING: 49751000 CPU: 102583, 0.00928153/step Wall: 102583, 0.00928153/step, 0.641973 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49751000 1928.4939 10390.5083 6861.5673 93.0948 -81668.4821 679.1003 0.0000 0.0000 24274.0545 -37441.6628 308.4778 -61715.7173 -37265.9126 310.0636 343.9773 358.6587 349613.8650 13.2592 13.5139 LDB: ============= START OF LOAD BALANCING ============== 102588 LDB: ============== END OF LOAD BALANCING =============== 102588 LDB: =============== DONE WITH MIGRATION ================ 102588 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102588 LDB: Largest compute 3084 load 0.045731 is 13.9% of average load 0.329792 LDB: Average compute 0.011240 is 3.4% of average load 0.329792 LDB: TIME 102588 LOAD: AVG 0.329792 MAX 0.358446 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102588 LOAD: AVG 0.329792 MAX 0.358446 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102588 LOAD: AVG 0.329792 MAX 0.347337 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102588 LDB: =============== DONE WITH MIGRATION ================ 102588 Info: useSync: 1 useProxySync: 0 PRESSURE: 49751500 -193.35 78.0478 43.4525 78.0478 -542.313 -99.6894 43.4525 -99.6894 116.209 GPRESSURE: 49751500 -59.8054 25.4109 15.1492 -8.39138 -524.163 -100.783 110.492 17.8213 97.1249 PRESSAVG: 49751500 58.2896 15.844 16.7742 15.844 -6.02607 -6.31971 16.7742 -6.31971 -15.5816 GPRESSAVG: 49751500 57.7035 15.653 15.0987 13.8279 -5.8413 -4.60573 15.9226 -5.57211 -15.1446 TIMING: 49751500 CPU: 102587, 0.00928786/step Wall: 102587, 0.00928786/step, 0.64112 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49751500 1925.4523 10379.5563 6903.4362 83.0554 -81487.6466 623.2957 0.0000 0.0000 24332.2188 -37240.6319 309.2170 -61572.8506 -37067.8117 309.2376 -206.4846 -162.2813 351226.9585 12.2273 12.2392 PRESSURE: 49752000 648.01 278.278 -33.1949 278.278 158.107 250.451 -33.1949 250.451 743.062 GPRESSURE: 49752000 792.537 256.319 -66.2509 405.897 239.275 268.8 74.3299 98.341 607.517 PRESSAVG: 49752000 42.8595 5.93016 23.8049 5.93016 -52.4226 28.1209 23.8049 28.1209 14.1771 GPRESSAVG: 49752000 42.1221 3.20643 24.1362 5.28566 -52.5954 29.6513 24.8994 24.6704 12.286 TIMING: 49752000 CPU: 102592, 0.00925417/step Wall: 102592, 0.00925417/step, 0.63751 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49752000 1884.1245 10425.0595 6933.3951 82.4811 -81721.0067 898.5579 0.0000 0.0000 24336.5566 -37160.8321 309.2721 -61497.3886 -36982.2791 308.9897 516.3934 546.4429 349638.1525 1.5380 0.6042 PRESSURE: 49752500 -84.9903 57.7356 125.726 57.7356 -215.415 101.485 125.726 101.485 182.078 GPRESSURE: 49752500 -72.2559 21.1925 123.864 243.835 -192.263 33.3758 76.5109 -60.047 133.139 PRESSAVG: 49752500 109.123 -50.7953 -12.586 -50.7953 -36.4886 -30.8649 -12.586 -30.8649 -13.4337 GPRESSAVG: 49752500 109.978 -50.4123 -11.7223 -52.1008 -36.8454 -31.4468 -11.6435 -30.33 -11.1484 TIMING: 49752500 CPU: 102597, 0.00924462/step Wall: 102597, 0.00924462/step, 0.635567 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49752500 1947.2829 10423.8937 6900.4114 88.0360 -81180.5543 592.8454 0.0000 0.0000 24676.1090 -36551.9760 313.5872 -61228.0850 -36365.2966 311.2916 -39.4423 -43.7936 351719.0343 19.7336 20.6614 LDB: ============= START OF LOAD BALANCING ============== 102603 LDB: ============== END OF LOAD BALANCING =============== 102603 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102603 LDB: ============= START OF LOAD BALANCING ============== 102603 LDB: Largest compute 3084 load 0.046738 is 14.3% of average load 0.327104 LDB: Average compute 0.011165 is 3.4% of average load 0.327104 LDB: TIME 102603 LOAD: AVG 0.327104 MAX 0.349847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102603 LOAD: AVG 0.327104 MAX 0.349847 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102603 LOAD: AVG 0.327104 MAX 0.344499 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102603 LDB: =============== DONE WITH MIGRATION ================ 102603 Info: useSync: 1 useProxySync: 0 PRESSURE: 49753000 -310.059 8.77657 389.413 8.77657 68.4518 -256.551 389.413 -256.551 -227.191 GPRESSURE: 49753000 -284.447 39.8767 376.864 -55.6958 8.28054 -309.645 114.327 -99.465 -160.857 PRESSAVG: 49753000 65.3296 -29.8159 -0.81409 -29.8159 -46.5612 -26.4189 -0.81409 -26.4189 -5.59798 GPRESSAVG: 49753000 63.6418 -30.0774 -1.45274 -30.4368 -47.0418 -25.8888 0.759233 -26.5583 -6.23588 TIMING: 49753000 CPU: 102601, 0.00930106/step Wall: 102601, 0.00930106/step, 0.638156 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49753000 1970.6597 10517.6612 6927.1730 93.7580 -81375.9165 750.7166 0.0000 0.0000 24414.9092 -36701.0387 310.2678 -61115.9480 -36519.6248 312.0502 -156.2659 -145.6744 352909.3567 4.3901 3.4547 PRESSURE: 49753500 178.068 132.353 97.0974 132.353 -389.816 -292.334 97.0974 -292.334 -10.8833 GPRESSURE: 49753500 227.454 363.126 56.5239 24.721 -305.87 -324.5 -6.36462 -111.891 -43.4365 PRESSAVG: 49753500 4.43351 -15.5466 -18.2563 -15.5466 -3.13783 16.6745 -18.2563 16.6745 -3.465 GPRESSAVG: 49753500 4.86178 -13.6026 -18.517 -17.4981 -2.50886 15.7781 -18.7696 16.2371 -3.80396 TIMING: 49753500 CPU: 102606, 0.00927716/step Wall: 102606, 0.00927716/step, 0.635228 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49753500 1897.5593 10352.2822 6885.8904 95.2434 -81117.7763 541.4017 0.0000 0.0000 24367.8285 -36977.5707 309.6695 -61345.3993 -36797.3445 311.5585 -74.2104 -40.6176 351435.6503 -0.7231 -0.4837 PRESSURE: 49754000 188.082 37.0629 -260.792 37.0629 -169.514 -122.427 -260.792 -122.427 -95.2751 GPRESSURE: 49754000 151.803 -53.3401 -312.167 66.4133 -116.794 -150.37 -229.781 -131.424 -48.4565 PRESSAVG: 49754000 -27.9703 -7.99663 -52.1861 -7.99663 -8.25168 9.21251 -52.1861 9.21251 3.2717 GPRESSAVG: 49754000 -27.6058 -9.88907 -52.0327 -3.95326 -9.21517 7.8877 -51.637 9.84424 2.45602 TIMING: 49754000 CPU: 102611, 0.0092386/step Wall: 102611, 0.0092386/step, 0.631304 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49754000 1865.9846 10502.5928 6893.0345 99.2295 -81556.9240 833.0261 0.0000 0.0000 24192.6019 -37170.4544 307.4427 -61363.0564 -36995.3915 310.4426 -25.5693 -4.4826 351222.8981 -10.9834 -11.4550 PRESSURE: 49754500 -78.1642 -381.573 -347.984 -381.573 154.062 3.15 -347.984 3.15 912.757 GPRESSURE: 49754500 100.271 -386.16 -326.211 -429.408 134.347 -85.4772 -296.198 -117.859 853.815 PRESSAVG: 49754500 -25.6243 56.4822 -76.4739 56.4822 -8.81471 57.81 -76.4739 57.81 -17.1213 GPRESSAVG: 49754500 -24.5682 56.9662 -75.286 56.2514 -9.89279 57.4582 -76.0372 56.0967 -14.8802 TIMING: 49754500 CPU: 102615, 0.00925252/step Wall: 102615, 0.00925252/step, 0.630971 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49754500 1894.3740 10465.3923 6908.2338 96.3927 -81055.0416 497.8612 0.0000 0.0000 24412.9368 -36779.8508 310.2428 -61192.7876 -36603.0317 310.1875 329.5518 362.8107 350529.9847 -17.1868 -16.4471 LDB: ============= START OF LOAD BALANCING ============== 102618 LDB: ============== END OF LOAD BALANCING =============== 102618 LDB: =============== DONE WITH MIGRATION ================ 102618 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102618 LDB: Largest compute 3084 load 0.046831 is 14.2% of average load 0.329158 LDB: Average compute 0.011235 is 3.4% of average load 0.329158 LDB: TIME 102618 LOAD: AVG 0.329158 MAX 0.353613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102618 LOAD: AVG 0.329158 MAX 0.353613 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102618 LOAD: AVG 0.329158 MAX 0.346874 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102618 LDB: =============== DONE WITH MIGRATION ================ 102618 Info: useSync: 1 useProxySync: 0 PRESSURE: 49755000 -271.973 191.884 317.563 191.884 -383.984 39.9719 317.563 39.9719 251.463 GPRESSURE: 49755000 -390.971 145.904 238.66 309.564 -104.396 -22.7502 423.813 43.4251 143.353 PRESSAVG: 49755000 32.1367 11.5849 -8.06058 11.5849 -55.7034 41.8045 -8.06058 41.8045 -4.08106 GPRESSAVG: 49755000 31.7346 11.037 -6.72587 11.5489 -54.1235 42.3671 -9.7946 41.7118 -3.69814 TIMING: 49755000 CPU: 102620, 0.00933632/step Wall: 102620, 0.00933632/step, 0.635388 hours remaining, 3951.238281 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: 49755000 1906.5971 10490.9232 6908.5909 99.9351 -81403.6176 536.2797 0.0000 0.0000 24427.8979 -37033.3939 310.4329 -61461.2917 -36848.5127 310.8213 -134.8312 -117.3378 350135.4381 -9.2159 -8.6957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49755000 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: 49755500 -11.5211 -80.4043 -128.988 -80.4043 303.096 -4.4572 -128.988 -4.4572 86.3013 GPRESSURE: 49755500 127.868 -25.7791 -3.31533 87.0281 257.067 44.977 -56.1534 -214.795 63.6129 PRESSAVG: 49755500 -0.813292 -45.932 -15.9561 -45.932 -13.907 -20.0163 -15.9561 -20.0163 -13.9514 GPRESSAVG: 49755500 -0.425197 -45.7123 -16.8046 -45.6079 -14.7417 -19.1091 -15.9336 -19.3754 -14.3246 TIMING: 49755500 CPU: 102624, 0.00924413/step Wall: 102624, 0.00924413/step, 0.62783 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49755500 1887.3570 10530.1663 6887.2117 79.9738 -81641.5988 746.6634 0.0000 0.0000 24228.6477 -37281.5790 307.9008 -61510.2267 -37099.1330 310.4630 125.9589 149.5160 350438.8060 -9.5573 -9.8305 PRESSURE: 49756000 185.163 108.13 -265.569 108.13 -321.32 262.858 -265.569 262.858 -204.576 GPRESSURE: 49756000 242.138 137.331 -225.394 -12.824 -190.698 219.699 -267.528 301.907 -272.098 PRESSAVG: 49756000 19.6277 38.1378 -4.34319 38.1378 -14.8316 24.6449 -4.34319 24.6449 35.5843 GPRESSAVG: 49756000 18.6921 37.5141 -5.01585 38.4788 -16.6348 25.2165 -6.48427 21.157 33.7122 TIMING: 49756000 CPU: 102629, 0.00929913/step Wall: 102629, 0.00929913/step, 0.630274 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49756000 1885.7980 10429.9522 6931.4609 85.2733 -81425.3088 550.0758 0.0000 0.0000 24282.6000 -37260.1486 308.5864 -61542.7486 -37079.4274 309.2757 -113.5776 -73.5529 351149.5205 13.4601 11.9232 LDB: ============= START OF LOAD BALANCING ============== 102633 LDB: ============== END OF LOAD BALANCING =============== 102633 LDB: =============== DONE WITH MIGRATION ================ 102633 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102633 LDB: Largest compute 3083 load 0.045886 is 13.9% of average load 0.328986 LDB: Average compute 0.011217 is 3.4% of average load 0.328986 LDB: TIME 102633 LOAD: AVG 0.328986 MAX 0.352038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102633 LOAD: AVG 0.328986 MAX 0.352038 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102633 LOAD: AVG 0.328986 MAX 0.346739 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102633 LDB: =============== DONE WITH MIGRATION ================ 102633 Info: useSync: 1 useProxySync: 0 PRESSURE: 49756500 -315.619 -213.976 47.3149 -213.976 -360.745 7.25052 47.3149 7.25052 -99.9973 GPRESSURE: 49756500 -322.28 -271.587 145.085 -67.8939 -249.985 -32.0817 179.817 121.58 -167.691 PRESSAVG: 49756500 57.3701 -5.65806 -9.1351 -5.65806 50.5037 19.5728 -9.1351 19.5728 -2.06907 GPRESSAVG: 49756500 57.1922 -3.17078 -9.26287 -5.14563 47.6394 18.4956 -8.43014 19.9737 -1.41306 TIMING: 49756500 CPU: 102634, 0.0092314/step Wall: 102634, 0.0092314/step, 0.624402 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49756500 1940.9662 10446.7938 6921.8464 106.4301 -81342.6317 568.4368 0.0000 0.0000 24450.6269 -36907.5315 310.7217 -61358.1584 -36732.8950 310.1644 -258.7872 -246.6520 350635.6003 35.2683 34.4728 PRESSURE: 49757000 585.728 248.048 -126.714 248.048 364.415 -260.374 -126.714 -260.374 -219.746 GPRESSURE: 49757000 489.647 168.74 -45.9044 139.654 429.635 -306.671 -258.066 -301.335 -183.94 PRESSAVG: 49757000 5.95804 42.1201 -49.367 42.1201 20.3995 11.712 -49.367 11.712 2.49631 GPRESSAVG: 49757000 4.50094 41.7054 -49.47 41.8817 20.8776 12.8901 -50.037 10.4284 2.58761 TIMING: 49757000 CPU: 102638, 0.0092624/step Wall: 102638, 0.0092624/step, 0.625212 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49757000 1967.4132 10587.1247 6906.4850 88.4671 -81201.2664 580.2737 0.0000 0.0000 24332.4154 -36739.0873 309.2195 -61071.5027 -36570.9712 310.8672 243.4655 245.1142 349400.1813 9.6180 9.3221 PRESSURE: 49757500 105.467 -147.031 -14.9454 -147.031 823.224 -124.731 -14.9454 -124.731 48.9102 GPRESSURE: 49757500 234.538 -111.059 22.8834 -268.922 758.766 -46.7581 49.1006 -116.634 87.2263 PRESSAVG: 49757500 25.3695 -63.3543 -22.9551 -63.3543 9.56988 27.5622 -22.9551 27.5622 18.4572 GPRESSAVG: 49757500 24.9432 -64.3304 -22.8744 -63.0781 9.09109 26.6173 -22.4207 26.9263 18.2849 TIMING: 49757500 CPU: 102643, 0.00932655/step Wall: 102643, 0.00932656/step, 0.628247 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49757500 1928.9201 10400.1980 6922.3613 84.2215 -81304.9651 711.2503 0.0000 0.0000 24364.8043 -36893.2097 309.6311 -61258.0140 -36717.6056 310.8873 325.8671 360.1768 350042.4767 17.7988 17.4397 LDB: ============= START OF LOAD BALANCING ============== 102647 LDB: ============== END OF LOAD BALANCING =============== 102647 LDB: =============== DONE WITH MIGRATION ================ 102647 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102648 LDB: Largest compute 3083 load 0.047640 is 14.5% of average load 0.328437 LDB: Average compute 0.011218 is 3.4% of average load 0.328437 LDB: TIME 102648 LOAD: AVG 0.328437 MAX 0.357121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102648 LOAD: AVG 0.328437 MAX 0.357121 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102648 LOAD: AVG 0.328437 MAX 0.346062 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102648 LDB: =============== DONE WITH MIGRATION ================ 102648 Info: useSync: 1 useProxySync: 0 PRESSURE: 49758000 -153.954 41.2576 288.712 41.2576 -498.198 -234.134 288.712 -234.134 -305.892 GPRESSURE: 49758000 -264.6 -55.4148 342.058 -95.912 -378.638 -374.026 161.269 -298.251 -264.544 PRESSAVG: 49758000 50.5159 -2.62627 -42.7263 -2.62627 -45.3762 12.6759 -42.7263 12.6759 16.2151 GPRESSAVG: 49758000 48.4175 -2.06601 -41.7077 -3.07356 -44.3089 12.9087 -41.7664 10.5364 15.6504 TIMING: 49758000 CPU: 102648, 0.00931176/step Wall: 102648, 0.00931176/step, 0.625957 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49758000 1894.7402 10401.5741 6872.7193 94.9094 -81086.6485 473.8105 0.0000 0.0000 24458.8337 -36890.0613 310.8260 -61348.8950 -36714.8498 310.7151 -319.3481 -302.5943 351138.6099 7.1182 6.5863 PRESSURE: 49758500 122.261 23.1894 -101.403 23.1894 -201.312 220.485 -101.403 220.485 -694.399 GPRESSURE: 49758500 193.234 46.822 -235.433 49.03 -270.283 305.135 -36.1195 95.7692 -643.98 PRESSAVG: 49758500 32.3406 -10.7506 -22.3667 -10.7506 -21.6624 13.1185 -22.3667 13.1185 28.8731 GPRESSAVG: 49758500 32.8906 -11.1292 -22.4308 -9.20365 -21.9147 13.4262 -23.6421 13.4698 28.4313 TIMING: 49758500 CPU: 102652, 0.00922132/step Wall: 102652, 0.00922132/step, 0.618597 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49758500 1903.2464 10459.2564 6873.1899 92.9737 -81101.1462 347.0746 0.0000 0.0000 24577.6382 -36847.7669 312.3358 -61425.4051 -36671.3304 311.6226 -257.8167 -240.3433 349704.5854 13.1838 13.1357 PRESSURE: 49759000 14.7415 -215.732 -322.006 -215.732 -701.97 -84.0396 -322.006 -84.0396 636.175 GPRESSURE: 49759000 89.9091 -214.083 -289.16 -213.519 -697.861 -116.681 -125.874 -9.65692 553.378 PRESSAVG: 49759000 44.0471 -5.18236 -29.9428 -5.18236 -6.54818 -16.8676 -29.9428 -16.8676 -6.8364 GPRESSAVG: 49759000 44.6915 -3.02252 -30.0931 -6.59255 -6.29987 -16.9132 -31.7714 -18.6608 -6.60481 TIMING: 49759000 CPU: 102657, 0.00924395/step Wall: 102657, 0.00924395/step, 0.618831 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49759000 1952.5601 10512.1861 6859.0307 93.5149 -81366.9915 599.4827 0.0000 0.0000 24529.1922 -36821.0247 311.7202 -61350.2169 -36640.9419 311.6574 -17.0180 -18.1912 348796.8332 10.2209 10.5956 LDB: ============= START OF LOAD BALANCING ============== 102662 LDB: ============== END OF LOAD BALANCING =============== 102662 LDB: =============== DONE WITH MIGRATION ================ 102662 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102663 LDB: Largest compute 3084 load 0.043905 is 13.3% of average load 0.329709 LDB: Average compute 0.011258 is 3.4% of average load 0.329709 LDB: TIME 102663 LOAD: AVG 0.329709 MAX 0.353568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102663 LOAD: AVG 0.329709 MAX 0.353568 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102663 LOAD: AVG 0.329709 MAX 0.347603 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102663 LDB: =============== DONE WITH MIGRATION ================ 102663 Info: useSync: 1 useProxySync: 0 PRESSURE: 49759500 -12.5718 -329.169 205.888 -329.169 743.559 17.567 205.888 17.567 -339.496 GPRESSURE: 49759500 3.87406 -557.543 38.3466 -318.275 823.818 37.393 56.5815 -158.447 -395.418 PRESSAVG: 49759500 32.0186 -35.6681 19.4043 -35.6681 -37.9809 -22.7815 19.4043 -22.7815 -19.1754 GPRESSAVG: 49759500 33.5423 -37.5288 18.6181 -33.8711 -38.098 -23.5915 21.7772 -22.1545 -19.2937 TIMING: 49759500 CPU: 102662, 0.00926411/step Wall: 102662, 0.00926411/step, 0.618894 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49759500 1862.0208 10550.9956 6891.6681 87.0662 -81356.1693 500.1072 0.0000 0.0000 24606.1878 -36858.1235 312.6986 -61464.3114 -36667.3334 311.2335 130.4970 144.0915 348600.0272 -8.3792 -7.9498 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 -193.014 -83.7671 -119.997 -83.7671 -512.47 -171.038 -119.997 -171.038 69.9083 GPRESSURE: 49760000 -105.157 50.7159 -146.425 -70.0829 -531.578 -40.2897 -175.932 -127.996 71.4145 PRESSAVG: 49760000 -27.7853 -81.6406 -11.6329 -81.6406 5.67632 -42.2662 -11.6329 -42.2662 5.08476 GPRESSAVG: 49760000 -27.2462 -78.9794 -10.1005 -80.1799 6.87177 -42.1096 -10.3394 -43.3402 5.80569 TIMING: 49760000 CPU: 102666, 0.00929584/step Wall: 102666, 0.00929584/step, 0.619723 hours remaining, 3951.238281 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: 49760000 1966.9764 10442.0465 6901.1405 86.1418 -80974.9029 349.3335 0.0000 0.0000 24288.7585 -36940.5056 308.6647 -61229.2641 -36748.1625 310.9712 -211.8585 -188.4401 350132.9048 -5.6747 -4.8562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49760000 PRESSURE: 49760500 -233.519 92.9904 482.092 92.9904 71.49 -251.027 482.092 -251.027 204.06 GPRESSURE: 49760500 -207.809 41.2977 377.362 161.899 160.919 -300.459 326.536 -186.861 166.14 PRESSAVG: 49760500 -44.3125 2.99298 -3.13161 2.99298 15.473 -41.9378 -3.13161 -41.9378 -5.98705 GPRESSAVG: 49760500 -44.4001 -0.39164 -4.15377 3.17976 15.9637 -42.0442 -5.28684 -41.0163 -5.79006 TIMING: 49760500 CPU: 102671, 0.00923263/step Wall: 102671, 0.00923263/step, 0.614226 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49760500 1925.5985 10442.3506 6847.5731 92.0066 -81216.5126 609.9131 0.0000 0.0000 24378.3995 -36920.6711 309.8039 -61299.0706 -36741.4687 310.7993 14.0104 39.7499 350082.2119 -11.6088 -11.4088 LDB: ============= START OF LOAD BALANCING ============== 102677 LDB: ============== END OF LOAD BALANCING =============== 102677 LDB: =============== DONE WITH MIGRATION ================ 102677 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102677 LDB: Largest compute 3084 load 0.044293 is 13.5% of average load 0.329082 LDB: Average compute 0.011231 is 3.4% of average load 0.329082 LDB: TIME 102677 LOAD: AVG 0.329082 MAX 0.354381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102677 LOAD: AVG 0.329082 MAX 0.354381 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102677 LOAD: AVG 0.329082 MAX 0.346983 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102677 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102677 PRESSURE: 49761000 192.306 -22.9307 -312.035 -22.9307 250.28 334.847 -312.035 334.847 467.984 GPRESSURE: 49761000 384.709 7.19758 -247.241 -61.8105 206.563 446.556 -250.277 227.576 364.493 PRESSAVG: 49761000 -8.60844 44.9617 -21.8197 44.9617 -55.1141 -23.0919 -21.8197 -23.0919 -11.4223 GPRESSAVG: 49761000 -10.3208 45.1307 -19.3156 43.6728 -52.7189 -24.6053 -18.9238 -23.1093 -10.6634 TIMING: 49761000 CPU: 102675, 0.00930422/step Wall: 102675, 0.00930422/step, 0.617697 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49761000 1888.8544 10419.0004 6891.1424 96.8484 -81317.2007 648.9566 0.0000 0.0000 24261.1030 -37111.2955 308.3133 -61372.3985 -36932.9574 309.7823 303.5235 318.5881 349597.1101 -25.0483 -24.5677 PRESSURE: 49761500 123.277 46.9685 77.6474 46.9685 -66.0951 -441.393 77.6474 -441.393 -110.306 GPRESSURE: 49761500 109.61 9.09046 208.986 -106.322 1.59295 -431.725 23.5934 -441.589 -78.08 PRESSAVG: 49761500 46.4423 -26.1398 48.5373 -26.1398 -33.536 -16.1029 48.5373 -16.1029 15.5481 GPRESSAVG: 49761500 47.1782 -27.2684 49.1667 -26.8554 -33.8837 -17.5092 48.6671 -13.8728 16.8378 TIMING: 49761500 CPU: 102680, 0.00922588/step Wall: 102680, 0.00922588/step, 0.611214 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49761500 1905.0864 10519.6743 6903.7926 94.3616 -81313.6556 474.8562 0.0000 0.0000 24522.1908 -36893.6937 311.6312 -61415.8845 -36714.1070 310.7984 -17.7080 11.0410 349157.6932 9.4848 10.0441 PRESSURE: 49762000 57.1866 127.616 -184.892 127.616 -37.8709 -337.193 -184.892 -337.193 -207.365 GPRESSURE: 49762000 148.257 25.1259 -187.606 295.577 -5.54293 -368.74 -176.599 -219.325 -231.801 PRESSAVG: 49762000 19.8639 -18.3106 45.0486 -18.3106 -64.3012 43.7855 45.0486 43.7855 -21.894 GPRESSAVG: 49762000 21.2224 -16.7464 44.9549 -17.7523 -65.8075 44.2619 43.071 42.7976 -22.146 TIMING: 49762000 CPU: 102685, 0.00927196/step Wall: 102685, 0.00927196/step, 0.61298 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49762000 1963.9752 10383.9009 6821.5426 88.6359 -81344.8729 378.7183 0.0000 0.0000 24637.0192 -37071.0807 313.0904 -61708.0999 -36890.2962 311.3518 -62.6831 -29.6957 350306.6954 -22.1104 -22.2437 PRESSURE: 49762500 -186.513 0.940895 124.614 0.940895 -316.605 -32.9084 124.614 -32.9084 128.968 GPRESSURE: 49762500 -107.376 125.618 116.968 45.4049 -360.308 -69.0648 88.7572 -55.4892 88.2182 PRESSAVG: 49762500 20.0553 11.0804 14.3183 11.0804 7.18505 19.0227 14.3183 19.0227 -14.1153 GPRESSAVG: 49762500 19.1117 11.2386 14.4381 11.3724 8.00485 19.4902 16.5388 17.9972 -12.858 TIMING: 49762500 CPU: 102689, 0.00920436/step Wall: 102689, 0.00920436/step, 0.607232 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49762500 1913.6973 10323.8714 6887.2440 85.4280 -81449.1465 563.0533 0.0000 0.0000 24687.0559 -36988.7967 313.7263 -61675.8526 -36807.3418 310.4173 -124.7165 -126.4885 349875.9326 4.3750 4.7528 LDB: ============= START OF LOAD BALANCING ============== 102692 LDB: ============== END OF LOAD BALANCING =============== 102692 LDB: =============== DONE WITH MIGRATION ================ 102692 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102692 LDB: Largest compute 3083 load 0.047431 is 14.5% of average load 0.327993 LDB: Average compute 0.011242 is 3.4% of average load 0.327993 LDB: TIME 102692 LOAD: AVG 0.327993 MAX 0.349928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102692 LOAD: AVG 0.327993 MAX 0.349928 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102692 LOAD: AVG 0.327993 MAX 0.345702 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102692 LDB: =============== DONE WITH MIGRATION ================ 102692 Info: useSync: 1 useProxySync: 0 PRESSURE: 49763000 169.356 -327.431 97.6329 -327.431 -335.513 207.389 97.6329 207.389 140.052 GPRESSURE: 49763000 203.612 -203.66 11.667 -370.274 -227.84 175.189 155.423 117.677 64.2466 PRESSAVG: 49763000 35.7948 35.9738 -8.5943 35.9738 -28.1374 62.5513 -8.5943 62.5513 3.65657 GPRESSAVG: 49763000 34.9256 32.7928 -8.806 36.5382 -28.3395 64.2814 -9.00881 62.8966 2.62227 TIMING: 49763000 CPU: 102694, 0.00924657/step Wall: 102694, 0.00924657/step, 0.608732 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49763000 1887.0710 10498.6156 6896.2088 88.2351 -81445.5068 524.6249 0.0000 0.0000 24425.7045 -37125.0469 310.4050 -61550.7514 -36943.7097 310.0285 -8.7017 13.3396 349971.8589 3.7713 3.0694 PRESSURE: 49763500 173.324 576.75 -23.6578 576.75 -334.928 -256.093 -23.6578 -256.093 58.7628 GPRESSURE: 49763500 87.585 515.853 47.6658 420.028 -177.426 -258.685 33.3078 -257.02 48.7594 PRESSAVG: 49763500 8.9564 -52.4824 -26.0238 -52.4824 6.20779 54.3747 -26.0238 54.3747 -13.4044 GPRESSAVG: 49763500 10.9644 -51.5078 -25.9722 -53.8799 6.6459 53.9991 -28.7821 55.7014 -12.3742 TIMING: 49763500 CPU: 102699, 0.00923218/step Wall: 102699, 0.00923217/step, 0.606503 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49763500 1875.1895 10587.4675 6855.7023 92.5147 -81647.3580 619.0662 0.0000 0.0000 24547.0218 -37070.3961 311.9467 -61617.4180 -36897.6129 310.5871 -34.2803 -13.6940 349641.3581 0.5866 1.7454 PRESSURE: 49764000 -295.891 84.546 -192.335 84.546 -575.252 214.039 -192.335 214.039 -691.275 GPRESSURE: 49764000 -324.075 100.93 -90.468 64.3916 -415.953 47.7727 -5.04295 229.699 -779.975 PRESSAVG: 49764000 26.4019 -15.3679 -15.4221 -15.3679 -44.7084 51.2221 -15.4221 51.2221 0.471179 GPRESSAVG: 49764000 24.6658 -15.1291 -15.2173 -14.9376 -43.4735 51.1516 -15.9508 52.3134 0.105634 TIMING: 49764000 CPU: 102703, 0.00926212/step Wall: 102703, 0.00926212/step, 0.607184 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49764000 1942.1214 10447.2995 6869.5296 99.1046 -81404.6139 516.1384 0.0000 0.0000 24385.7446 -37144.6757 309.8972 -61530.4203 -36969.4891 309.9844 -520.8058 -506.6678 350047.4454 -5.9451 -6.2340 LDB: ============= START OF LOAD BALANCING ============== 102707 LDB: ============== END OF LOAD BALANCING =============== 102707 LDB: =============== DONE WITH MIGRATION ================ 102707 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102707 LDB: Largest compute 3083 load 0.044168 is 13.4% of average load 0.329242 LDB: Average compute 0.011219 is 3.4% of average load 0.329242 LDB: TIME 102707 LOAD: AVG 0.329242 MAX 0.349854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102707 LOAD: AVG 0.329242 MAX 0.349854 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102707 LOAD: AVG 0.329242 MAX 0.347144 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102707 LDB: =============== DONE WITH MIGRATION ================ 102707 Info: useSync: 1 useProxySync: 0 PRESSURE: 49764500 -398.682 514.518 229.667 514.518 504.601 248.01 229.667 248.01 -674.605 GPRESSURE: 49764500 -322.494 336.469 366.59 552.95 417.139 204.693 259.643 287.678 -568.994 PRESSAVG: 49764500 6.87105 60.2017 22.236 60.2017 47.8436 14.6943 22.236 14.6943 3.60923 GPRESSAVG: 49764500 6.11991 58.6864 22.05 60.2466 48.3592 15.4377 22.3765 13.2486 1.52111 TIMING: 49764500 CPU: 102708, 0.00931977/step Wall: 102708, 0.00931977/step, 0.609668 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49764500 1915.2568 10396.8836 6888.0043 80.3676 -81418.8447 617.5797 0.0000 0.0000 24230.0686 -37290.6840 307.9189 -61520.7526 -37111.8681 309.7663 -189.5619 -158.1165 349870.9707 19.4413 18.6668 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 -27.0222 -7.05234 154.444 -7.05234 464.24 -9.10131 154.444 -9.10131 305.786 GPRESSURE: 49765000 70.9934 -84.2407 168.321 -53.1589 408.921 3.36752 -34.3836 -80.3344 284.91 PRESSAVG: 49765000 19.6823 -31.2955 -34.0781 -31.2955 45.4925 24.7769 -34.0781 24.7769 -18.0072 GPRESSAVG: 49765000 20.2086 -31.8762 -34.5604 -30.6052 43.7073 23.8612 -33.6051 27.2419 -17.0697 TIMING: 49765000 CPU: 102713, 0.0093193/step Wall: 102713, 0.0093193/step, 0.608343 hours remaining, 3951.238281 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: 49765000 1825.8298 10374.4779 6855.6252 72.7017 -81353.0434 576.0087 0.0000 0.0000 24573.1545 -37075.2457 312.2788 -61648.4002 -36890.4183 310.1172 247.6682 254.9415 350903.3831 15.7226 15.6154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49765000 PRESSURE: 49765500 398.886 -61.0353 -26.4315 -61.0353 260.383 -147.904 -26.4315 -147.904 174.12 GPRESSURE: 49765500 449.879 129.1 -84.4546 -42.9814 257.877 -118.046 -79.8079 54.3792 191.103 PRESSAVG: 49765500 12.8889 -30.9491 -6.27519 -30.9491 -5.50954 10.3216 -6.27519 10.3216 2.28072 GPRESSAVG: 49765500 13.8697 -29.5841 -5.96465 -31.6145 -5.9496 11.1557 -5.39923 11.3861 1.74304 TIMING: 49765500 CPU: 102717, 0.00926802/step Wall: 102717, 0.00926802/step, 0.603709 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49765500 1896.1067 10373.1264 6859.4016 90.5779 -81541.5876 672.3700 0.0000 0.0000 24434.5019 -37215.5031 310.5168 -61650.0050 -37043.7992 310.6115 277.7960 299.6200 349644.5273 3.2200 3.2210 LDB: ============= START OF LOAD BALANCING ============== 102721 LDB: ============== END OF LOAD BALANCING =============== 102721 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102721 LDB: ============= START OF LOAD BALANCING ============== 102722 LDB: Largest compute 3083 load 0.046065 is 13.9% of average load 0.330700 LDB: Average compute 0.011271 is 3.4% of average load 0.330700 LDB: TIME 102722 LOAD: AVG 0.3307 MAX 0.356277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102722 LOAD: AVG 0.3307 MAX 0.356277 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102722 LOAD: AVG 0.3307 MAX 0.348565 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102722 LDB: =============== DONE WITH MIGRATION ================ 102722 Info: useSync: 1 useProxySync: 0 PRESSURE: 49766000 -346.951 146.977 -102.927 146.977 69.0478 218.927 -102.927 218.927 293.932 GPRESSURE: 49766000 -236.424 209.257 -109.985 21.798 139.659 118.009 -109.165 160.489 160.049 PRESSAVG: 49766000 3.74774 -8.6392 37.966 -8.6392 21.9095 16.1615 37.966 16.1615 -4.12343 GPRESSAVG: 49766000 4.67412 -8.26867 37.0624 -7.06207 21.4519 15.6396 39.7144 17.3388 -2.8061 TIMING: 49766000 CPU: 102722, 0.00928763/step Wall: 102722, 0.00928763/step, 0.603696 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49766000 1881.0521 10513.3596 6922.0804 86.1880 -81481.9206 460.4180 0.0000 0.0000 24409.0183 -37209.8043 310.1930 -61618.8225 -37030.1481 309.9634 5.3427 21.0946 350235.5455 7.1779 7.7733 PRESSURE: 49766500 -173.909 312.341 282.055 312.341 -5.80478 -117.426 282.055 -117.426 612.283 GPRESSURE: 49766500 -57.5888 214.29 205.509 210.611 -29.541 -36.6703 280.856 5.17913 617.426 PRESSAVG: 49766500 -11.0927 -38.5222 21.9452 -38.5222 23.0214 6.70981 21.9452 6.70981 -31.5867 GPRESSAVG: 49766500 -10.0349 -40.4897 21.7026 -38.72 23.8167 6.17089 22.8977 3.99257 -31.3889 TIMING: 49766500 CPU: 102726, 0.00919311/step Wall: 102726, 0.00919311/step, 0.596275 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49766500 1887.7508 10406.9108 6900.1807 80.8386 -81549.0585 624.4416 0.0000 0.0000 24466.4975 -37182.4385 310.9234 -61648.9360 -36999.2923 310.2713 144.1896 176.7655 349314.9278 -6.5527 -5.8690 PRESSURE: 49767000 -512.051 -308.505 335.21 -308.505 -243.554 -62.3572 335.21 -62.3572 -115.433 GPRESSURE: 49767000 -523.736 -210.061 321.863 -251.753 -197.327 -24.1612 314.076 -79.2245 -90.5782 PRESSAVG: 49767000 -55.3357 -22.5121 -1.7695 -22.5121 72.1758 24.9002 -1.7695 24.9002 4.98235 GPRESSAVG: 49767000 -52.9952 -20.1245 0.235416 -23.5155 72.3393 28.2791 -1.56502 26.5863 5.36156 TIMING: 49767000 CPU: 102731, 0.00922328/step Wall: 102731, 0.00922328/step, 0.596951 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49767000 1981.7629 10451.4625 6902.2300 100.5066 -81632.2710 480.9772 0.0000 0.0000 24397.9150 -37317.4168 310.0519 -61715.3318 -37138.0251 310.6184 -290.3460 -270.5472 349167.3695 7.2741 8.2352 LDB: ============= START OF LOAD BALANCING ============== 102736 LDB: ============== END OF LOAD BALANCING =============== 102736 LDB: =============== DONE WITH MIGRATION ================ 102736 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102737 LDB: Largest compute 3083 load 0.044462 is 13.5% of average load 0.328395 LDB: Average compute 0.011257 is 3.4% of average load 0.328395 LDB: TIME 102737 LOAD: AVG 0.328395 MAX 0.35869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102737 LOAD: AVG 0.328395 MAX 0.35869 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102737 LOAD: AVG 0.328395 MAX 0.345988 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102737 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102737 PRESSURE: 49767500 -190.225 -390.554 -92.5819 -390.554 -99.7976 -153.104 -92.5819 -153.104 -595.578 GPRESSURE: 49767500 -286.083 -413.953 -18.577 -239.738 -77.083 -167.27 -277.998 -187.923 -469.651 PRESSAVG: 49767500 -23.6457 -32.4927 -4.42951 -32.4927 12.5414 -20.7802 -4.42951 -20.7802 7.85771 GPRESSAVG: 49767500 -25.3627 -31.4542 -6.86854 -31.9836 12.92 -21.2948 -5.02221 -21.6747 7.39777 TIMING: 49767500 CPU: 102736, 0.00925471/step Wall: 102736, 0.00925471/step, 0.5977 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49767500 1901.0080 10336.3212 6903.7554 92.6904 -81698.5954 598.5789 0.0000 0.0000 24269.7569 -37596.4848 308.4232 -61866.2417 -37420.8922 308.2901 -295.2001 -277.6057 349770.3058 -1.0822 -1.6816 PRESSURE: 49768000 -379.586 -74.982 207.511 -74.982 98.6687 -46.6128 207.511 -46.6128 48.3467 GPRESSURE: 49768000 -349.98 30.4328 181.749 -149.97 174.952 -50.418 106.686 -305.303 28.299 PRESSAVG: 49768000 22.2092 -19.5494 -11.8911 -19.5494 11.4429 -35.5231 -11.8911 -35.5231 -32.4592 GPRESSAVG: 49768000 20.8749 -21.642 -13.5739 -19.5485 10.0813 -34.5961 -12.6149 -38.3926 -33.7474 TIMING: 49768000 CPU: 102740, 0.00922916/step Wall: 102740, 0.00922916/step, 0.594768 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49768000 1901.7767 10506.9906 6918.1068 87.6748 -81507.8722 506.7943 0.0000 0.0000 24295.2729 -37291.2561 308.7475 -61586.5290 -37106.2712 309.1977 -77.5236 -48.9099 350334.9052 0.3976 -0.9304 PRESSURE: 49768500 134.112 -262.55 116.413 -262.55 57.4026 350.205 116.413 350.205 399.994 GPRESSURE: 49768500 140.817 -226.096 82.9534 -221.727 121.385 410.308 45.7272 341.737 424.215 PRESSAVG: 49768500 -25.6842 -13.2268 39.857 -13.2268 60.0165 -27.2566 39.857 -27.2566 13.5608 GPRESSAVG: 49768500 -25.8789 -12.4806 39.9726 -13.1753 60.0141 -28.1057 41.3455 -25.2979 13.7257 TIMING: 49768500 CPU: 102745, 0.00922067/step Wall: 102745, 0.00922067/step, 0.59294 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49768500 1963.3728 10421.9519 6899.1631 94.7254 -81721.1612 759.0893 0.0000 0.0000 24484.4814 -37098.3773 311.1520 -61582.8587 -36927.1490 310.3873 197.1694 228.8053 349852.7619 15.9643 15.9536 LDB: ============= START OF LOAD BALANCING ============== 102751 LDB: ============== END OF LOAD BALANCING =============== 102751 LDB: =============== DONE WITH MIGRATION ================ 102751 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102751 LDB: Largest compute 1084 load 0.044427 is 13.5% of average load 0.329320 LDB: Average compute 0.011260 is 3.4% of average load 0.329320 LDB: TIME 102751 LOAD: AVG 0.32932 MAX 0.362019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102751 LOAD: AVG 0.32932 MAX 0.362019 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102751 LOAD: AVG 0.32932 MAX 0.346917 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102751 LDB: =============== DONE WITH MIGRATION ================ 102751 Info: useSync: 1 useProxySync: 0 PRESSURE: 49769000 199.691 -139.1 371.524 -139.1 303.948 -36.5153 371.524 -36.5153 15.079 GPRESSURE: 49769000 251.497 -375.515 472.367 -16.4465 378.791 -104.814 226.982 17.5623 -19.7231 PRESSAVG: 49769000 38.3159 -17.3063 -14.7585 -17.3063 -56.4906 29.3597 -14.7585 29.3597 -11.8014 GPRESSAVG: 49769000 39.161 -16.7023 -14.4939 -18.8529 -56.3962 28.1376 -15.133 27.4625 -11.6574 TIMING: 49769000 CPU: 102749, 0.00923839/step Wall: 102749, 0.00923839/step, 0.592797 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49769000 1910.9585 10457.7520 6930.8755 85.9363 -81528.8131 751.4058 0.0000 0.0000 24320.8744 -37071.0107 309.0728 -61391.8850 -36894.3843 309.9988 172.9060 203.5214 349600.5150 -9.9920 -9.6308 PRESSURE: 49769500 -395.273 181.987 -108.699 181.987 117.591 143.25 -108.699 143.25 252.18 GPRESSURE: 49769500 -332.018 254.035 23.668 158.805 87.8152 47.213 -178.543 -122.775 226.954 PRESSAVG: 49769500 6.90193 -45.8008 -8.45754 -45.8008 -45.2058 24.9214 -8.45754 24.9214 23.3999 GPRESSAVG: 49769500 7.31833 -46.5409 -9.65025 -46.9339 -44.7151 25.0889 -7.64919 26.1927 23.6721 TIMING: 49769500 CPU: 102754, 0.00922807/step Wall: 102754, 0.00922807/step, 0.590853 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49769500 1948.7521 10529.6836 6896.8335 83.9864 -81242.7522 557.3630 0.0000 0.0000 24311.1327 -36915.0010 308.9490 -61226.1337 -36737.4557 310.7028 -8.5009 -5.7497 350166.8537 -4.9680 -4.5749 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 -31.7182 -135.22 162.723 -135.22 -17.8003 43.8012 162.723 43.8012 -114.874 GPRESSURE: 49770000 -132.338 -230.468 142.761 -253.709 137.277 291.374 -4.4674 136.577 -53.4536 PRESSAVG: 49770000 17.1709 -14.37 -59.0302 -14.37 -14.1322 20.3452 -59.0302 20.3452 -6.84187 GPRESSAVG: 49770000 15.9235 -13.9801 -58.6795 -13.6397 -12.5929 20.7339 -60.1927 20.8387 -7.68511 TIMING: 49770000 CPU: 102759, 0.00931526/step Wall: 102759, 0.00931526/step, 0.595141 hours remaining, 3951.238281 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: 49770000 1964.4295 10547.4394 6884.4568 95.3051 -81379.2481 458.2375 0.0000 0.0000 24450.4541 -36978.9258 310.7196 -61429.3799 -36803.8242 311.4590 -54.7976 -16.1713 348611.6070 -1.2677 -1.4515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49770000 PRESSURE: 49770500 695.532 219.576 -92.1281 219.576 31.953 290.785 -92.1281 290.785 368.727 GPRESSURE: 49770500 635.926 32.3103 147.986 340.383 81.1403 266.648 18.113 155.644 487.237 PRESSAVG: 49770500 -29.2361 63.4964 7.13435 63.4964 1.2323 -50.4872 7.13435 -50.4872 -12.3234 GPRESSAVG: 49770500 -27.6561 64.3171 7.47995 62.3587 -1.42569 -50.0243 6.27014 -49.7013 -12.8331 TIMING: 49770500 CPU: 102763, 0.00928168/step Wall: 102763, 0.00928168/step, 0.591707 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49770500 1872.4434 10467.7833 6911.0342 94.4453 -81628.1080 616.5017 0.0000 0.0000 24541.5548 -37124.3452 311.8773 -61665.9000 -36938.4487 310.1417 365.4042 401.4345 347893.4091 -13.4424 -13.9716 LDB: ============= START OF LOAD BALANCING ============== 102766 LDB: ============== END OF LOAD BALANCING =============== 102766 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102766 LDB: ============= START OF LOAD BALANCING ============== 102766 LDB: Largest compute 3083 load 0.047832 is 14.5% of average load 0.329760 LDB: Average compute 0.011288 is 3.4% of average load 0.329760 LDB: TIME 102766 LOAD: AVG 0.32976 MAX 0.354575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102766 LOAD: AVG 0.32976 MAX 0.354575 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102766 LOAD: AVG 0.32976 MAX 0.347341 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102766 LDB: =============== DONE WITH MIGRATION ================ 102766 Info: useSync: 1 useProxySync: 0 PRESSURE: 49771000 -120.922 -77.9956 374.225 -77.9956 18.824 228.688 374.225 228.688 425.455 GPRESSURE: 49771000 39.635 -13.8623 418.775 -95.552 -24.8482 314.383 301.583 182.949 351.639 PRESSAVG: 49771000 -13.2908 -28.9795 46.4201 -28.9795 -2.46407 35.3572 46.4201 35.3572 0.08945 GPRESSAVG: 49771000 -14.803 -29.2417 46.1705 -28.8548 -1.0562 35.0617 46.4954 35.034 0.149952 TIMING: 49771000 CPU: 102768, 0.0092869/step Wall: 102768, 0.0092869/step, 0.59075 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49771000 1876.7804 10460.8260 6883.6937 94.6331 -81488.0263 552.7843 0.0000 0.0000 24391.3634 -37227.9455 309.9686 -61619.3088 -37052.8297 309.6349 107.7857 122.1420 349628.6542 -5.2218 -5.2364 PRESSURE: 49771500 -602.298 -44.5137 187.923 -44.5137 195.053 186.781 187.923 186.781 235.31 GPRESSURE: 49771500 -346.916 -34.878 27.1172 70.5478 109.522 190.199 121.832 -56.2886 149.423 PRESSAVG: 49771500 -38.393 -20.61 25.3656 -20.61 68.1863 34.7722 25.3656 34.7722 -5.79871 GPRESSAVG: 49771500 -37.1257 -21.3817 24.3623 -18.5303 66.9176 34.8865 26.0868 34.7147 -4.70795 TIMING: 49771500 CPU: 102773, 0.00920927/step Wall: 102773, 0.00920927/step, 0.584533 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49771500 1917.5618 10468.3660 6882.7616 89.7430 -81371.6864 548.5986 0.0000 0.0000 24529.5267 -36935.1286 311.7244 -61464.6553 -36746.2743 310.6513 -57.3118 -29.3237 350267.6268 7.9982 8.3613 PRESSURE: 49772000 -447.181 -27.478 17.8816 -27.478 -357.002 107.097 17.8816 107.097 -214.484 GPRESSURE: 49772000 -378.369 -138.625 -21.6873 14.9568 -323.634 143.005 11.064 -26.9483 -270.644 PRESSAVG: 49772000 -68.5481 31.9765 -2.30606 31.9765 66.6061 10.2574 -2.30606 10.2574 0.264891 GPRESSAVG: 49772000 -68.8838 31.8326 -3.43854 32.2052 67.4249 9.66159 -2.76938 8.86793 -0.16345 TIMING: 49772000 CPU: 102777, 0.00926449/step Wall: 102777, 0.00926449/step, 0.586751 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49772000 1860.1433 10491.4767 6886.9150 85.0754 -81338.7617 339.3077 0.0000 0.0000 24395.0254 -37280.8183 310.0152 -61675.8437 -37100.3030 310.7797 -339.5554 -324.2157 349016.1599 -0.5590 -0.5408 LDB: ============= START OF LOAD BALANCING ============== 102781 LDB: ============== END OF LOAD BALANCING =============== 102781 LDB: =============== DONE WITH MIGRATION ================ 102781 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102781 LDB: Largest compute 3084 load 0.047554 is 14.4% of average load 0.330611 LDB: Average compute 0.011287 is 3.4% of average load 0.330611 LDB: TIME 102781 LOAD: AVG 0.330611 MAX 0.356968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102781 LOAD: AVG 0.330611 MAX 0.356968 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102781 LOAD: AVG 0.330611 MAX 0.348508 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102781 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102781 PRESSURE: 49772500 -528.482 -111.859 -178.55 -111.859 272.525 -47.8702 -178.55 -47.8702 -861.748 GPRESSURE: 49772500 -385.73 -29.3758 -121.17 -128.823 234.902 69.8289 -272.875 35.4928 -906.941 PRESSAVG: 49772500 12.4213 -15.2438 -11.7099 -15.2438 -2.51879 6.08249 -11.7099 6.08249 8.75012 GPRESSAVG: 49772500 13.2901 -13.6033 -11.3365 -15.3203 -1.69396 4.27667 -9.95657 8.5473 10.2623 TIMING: 49772500 CPU: 102782, 0.00922471/step Wall: 102782, 0.00922471/step, 0.58295 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49772500 1935.4602 10457.1612 6905.1487 85.3744 -81279.5479 370.0153 0.0000 0.0000 24602.2927 -36924.0953 312.6491 -61526.3880 -36740.0683 310.4753 -372.5683 -352.5895 349846.1195 6.2175 7.2861 PRESSURE: 49773000 -199.02 26.4061 -437.321 26.4061 724.268 -84.7566 -437.321 -84.7566 -173.223 GPRESSURE: 49773000 -179.252 -29.937 -268.718 24.144 601.629 -189.858 -408.026 93.7144 -35.9105 PRESSAVG: 49773000 -2.40713 58.3004 -0.229196 58.3004 36.3544 10.5794 -0.229196 10.5794 27.435 GPRESSAVG: 49773000 -3.3769 58.7212 0.588711 56.3373 36.9525 11.874 -0.755975 10.4487 28.6762 TIMING: 49773000 CPU: 102786, 0.00924166/step Wall: 102786, 0.00924166/step, 0.582738 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49773000 1850.1530 10486.6767 6917.9387 91.8703 -81433.4465 711.8434 0.0000 0.0000 24675.6639 -36699.3005 313.5815 -61374.9645 -36514.1822 311.2365 117.3416 128.8222 349971.6563 20.4607 20.7506 PRESSURE: 49773500 409.39 -246.152 -258.142 -246.152 -87.5577 -398.018 -258.142 -398.018 360.722 GPRESSURE: 49773500 460.8 -197.618 -266.229 -232.491 -18.2589 -508.095 -286.168 -248 312.147 PRESSAVG: 49773500 8.67103 8.79189 9.29194 8.79189 -16.7976 10.9856 9.29194 10.9856 -6.65409 GPRESSAVG: 49773500 10.3133 9.52483 8.936 11.1412 -15.5178 10.8421 9.77229 11.0621 -7.31459 TIMING: 49773500 CPU: 102791, 0.00923372/step Wall: 102791, 0.00923372/step, 0.580955 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49773500 1874.0705 10585.6363 6895.4998 80.0945 -81224.9456 396.7871 0.0000 0.0000 24555.1237 -36837.7336 312.0497 -61392.8573 -36660.5880 311.8590 227.5178 251.5626 349022.0541 -4.9269 -4.1730 LDB: ============= START OF LOAD BALANCING ============== 102795 LDB: ============== END OF LOAD BALANCING =============== 102795 LDB: =============== DONE WITH MIGRATION ================ 102795 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102796 LDB: Largest compute 3084 load 0.045004 is 13.7% of average load 0.329396 LDB: Average compute 0.011279 is 3.4% of average load 0.329396 LDB: TIME 102796 LOAD: AVG 0.329396 MAX 0.350267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102796 LOAD: AVG 0.329396 MAX 0.350267 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102796 LOAD: AVG 0.329396 MAX 0.347031 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102796 LDB: =============== DONE WITH MIGRATION ================ 102796 Info: useSync: 1 useProxySync: 0 PRESSURE: 49774000 -190.304 -139.267 180.389 -139.267 214.221 397.358 180.389 397.358 192.967 GPRESSURE: 49774000 -251.219 -102.273 22.9231 -134.437 300.231 318.363 55.451 215.743 215.558 PRESSAVG: 49774000 15.9679 12.4723 26.8643 12.4723 -35.2609 -4.69531 26.8643 -4.69531 -25.647 GPRESSAVG: 49774000 17.1951 13.7136 25.9276 14.0444 -35.0067 -4.16037 29.0567 -7.0248 -25.803 TIMING: 49774000 CPU: 102796, 0.00925156/step Wall: 102796, 0.00925156/step, 0.580793 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49774000 1871.8176 10467.5792 6911.6128 90.2060 -81312.0136 517.9596 0.0000 0.0000 24591.3241 -36861.5143 312.5097 -61452.8383 -36683.3668 311.0542 72.2946 88.1900 349286.3666 -14.9800 -14.5382 PRESSURE: 49774500 439.744 -198.93 -165.229 -198.93 276.323 67.2669 -165.229 67.2669 503.402 GPRESSURE: 49774500 390.046 -44.6132 -95.3584 -155.174 365.839 96.7628 -174.811 48.4322 550.495 PRESSAVG: 49774500 38.8648 6.30131 60.0749 6.30131 -19.2268 -48.8382 60.0749 -48.8382 -1.5131 GPRESSAVG: 49774500 38.3856 6.20769 59.3577 5.15131 -21.4047 -49.2216 57.4733 -47.1811 -0.581664 TIMING: 49774500 CPU: 102800, 0.00925725/step Wall: 102800, 0.00925725/step, 0.579864 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49774500 1895.1386 10509.1408 6923.9596 97.1603 -81278.6311 552.1415 0.0000 0.0000 24445.1275 -36855.9629 310.6519 -61301.0904 -36684.8923 310.4343 406.4894 435.4597 349766.4565 6.0416 5.4664 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 -448.939 -232.252 51.5871 -232.252 36.3583 0.876752 51.5871 0.876752 51.398 GPRESSURE: 49775000 -318.667 -270.718 92.2348 -145.712 -63.2918 -11.9384 -22.7958 -270.65 32.0986 PRESSAVG: 49775000 27.8542 -41.2114 -10.5132 -41.2114 -38.2704 -6.08408 -10.5132 -6.08408 -4.35427 GPRESSAVG: 49775000 28.1242 -39.8099 -8.99578 -42.2406 -38.3407 -3.48751 -6.49663 -7.70836 -4.46109 TIMING: 49775000 CPU: 102805, 0.00955672/step Wall: 102805, 0.00955672/step, 0.597295 hours remaining, 3951.238281 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: 49775000 1890.8288 10425.5578 6900.9956 98.3844 -81416.1230 624.2752 0.0000 0.0000 24390.3255 -37085.7558 309.9554 -61476.0813 -36895.2098 310.7531 -120.3944 -116.6199 350816.4220 -4.9235 -4.8925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49775000 LDB: ============= START OF LOAD BALANCING ============== 102810 LDB: ============== END OF LOAD BALANCING =============== 102810 LDB: =============== DONE WITH MIGRATION ================ 102810 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102811 LDB: Largest compute 454 load 0.046761 is 14.2% of average load 0.328446 LDB: Average compute 0.011225 is 3.4% of average load 0.328446 LDB: TIME 102811 LOAD: AVG 0.328446 MAX 0.353275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102811 LOAD: AVG 0.328446 MAX 0.353275 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102811 LOAD: AVG 0.328446 MAX 0.346031 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102811 LDB: =============== DONE WITH MIGRATION ================ 102811 Info: useSync: 1 useProxySync: 0 PRESSURE: 49775500 -396.848 242.637 26.6997 242.637 -759.944 174.023 26.6997 174.023 -292.637 GPRESSURE: 49775500 -349.528 87.7137 -62.8123 200.009 -776.721 -12.8987 66.696 318.495 -235.326 PRESSAVG: 49775500 -21.6595 37.6349 -4.17893 37.6349 -36.3575 53.8059 -4.17893 53.8059 14.7303 GPRESSAVG: 49775500 -21.7249 37.7347 -3.9796 38.3729 -36.3031 51.0708 -4.87914 55.417 15.1717 TIMING: 49775500 CPU: 102810, 0.00927616/step Wall: 102810, 0.00927616/step, 0.578472 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49775500 1945.2747 10433.0661 6852.0430 86.8700 -81199.1360 499.0482 0.0000 0.0000 24310.7522 -37072.0819 308.9442 -61382.8341 -36899.5482 309.8021 -483.1429 -453.8584 351883.7364 -14.4289 -14.2854 PRESSURE: 49776000 122.771 -143.539 248.581 -143.539 -842.631 217.871 248.581 217.871 -116.194 GPRESSURE: 49776000 192.588 -413.615 198.994 39.2304 -867.336 201.025 289.913 341.336 -72.9056 PRESSAVG: 49776000 -57.9238 -23.8225 -6.97558 -23.8225 55.2948 7.93643 -6.97558 7.93643 9.53493 GPRESSAVG: 49776000 -58.2495 -23.7053 -7.47633 -23.7511 53.9883 10.2471 -8.30272 5.94035 9.51823 TIMING: 49776000 CPU: 102814, 0.0092241/step Wall: 102814, 0.0092241/step, 0.573944 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49776000 1916.7674 10562.6631 6879.2103 92.2356 -81487.0356 556.2868 0.0000 0.0000 24288.4414 -37191.4311 308.6607 -61479.8725 -37018.1268 310.5557 -278.6846 -249.2178 349409.2743 2.3020 1.7523 PRESSURE: 49776500 -445.126 82.3065 310.598 82.3065 -1000.22 344.002 310.598 344.002 -513.332 GPRESSURE: 49776500 -344.342 77.6584 190.403 -54.8573 -946.05 200.177 275.145 318.727 -646.185 PRESSAVG: 49776500 20.4974 -8.16033 23.6723 -8.16033 -28.4916 -25.5892 23.6723 -25.5892 5.67392 GPRESSAVG: 49776500 20.4839 -8.56374 22.0394 -9.13465 -27.7365 -26.5175 25.1127 -24.6611 5.75058 TIMING: 49776500 CPU: 102819, 0.00922966/step Wall: 102819, 0.00922966/step, 0.573008 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49776500 1934.0485 10431.0178 6838.8535 83.6977 -81643.1258 694.1869 0.0000 0.0000 24313.7344 -37347.5871 308.9821 -61661.3214 -37160.6920 309.7200 -652.8933 -645.5255 350384.2234 -0.7734 -0.5007 LDB: ============= START OF LOAD BALANCING ============== 102825 LDB: ============== END OF LOAD BALANCING =============== 102825 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102825 LDB: ============= START OF LOAD BALANCING ============== 102826 LDB: Largest compute 3084 load 0.044006 is 13.3% of average load 0.329746 LDB: Average compute 0.011260 is 3.4% of average load 0.329746 LDB: TIME 102826 LOAD: AVG 0.329746 MAX 0.359039 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102826 LOAD: AVG 0.329746 MAX 0.359039 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102826 LOAD: AVG 0.329746 MAX 0.347644 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102826 LDB: =============== DONE WITH MIGRATION ================ 102826 Info: useSync: 1 useProxySync: 0 PRESSURE: 49777000 -43.0636 -15.2111 20.4533 -15.2111 153.738 440.34 20.4533 440.34 478.979 GPRESSURE: 49777000 -62.7135 72.9318 -23.7696 151.076 250.582 355.076 -110.246 556.659 414.515 PRESSAVG: 49777000 -45.7819 -60.3304 56.5843 -60.3304 28.7039 3.30657 56.5843 3.30657 4.22524 GPRESSAVG: 49777000 -45.2558 -61.4058 57.6195 -59.3115 28.2579 4.35711 56.6651 3.44816 4.85131 TIMING: 49777000 CPU: 102824, 0.00926076/step Wall: 102824, 0.00926076/step, 0.573653 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49777000 1892.8221 10368.0283 6924.5585 92.8295 -81414.1500 587.5849 0.0000 0.0000 24268.6638 -37279.6629 308.4093 -61548.3267 -37098.7427 309.0690 196.5510 200.7944 349234.5614 -4.2842 -4.0489 PRESSURE: 49777500 -346.084 4.33279 192.812 4.33279 -784.591 111.082 192.812 111.082 -221.898 GPRESSURE: 49777500 -357.62 138.526 190.091 33.8638 -748.496 241.869 208.426 69.0008 -204.544 PRESSAVG: 49777500 -24.2863 9.73544 3.36457 9.73544 6.91939 -0.194493 3.36457 -0.194493 8.17833 GPRESSAVG: 49777500 -22.8431 8.97867 4.14145 7.9716 6.6706 -0.233045 2.28628 -1.9077 8.84178 TIMING: 49777500 CPU: 102828, 0.00925522/step Wall: 102828, 0.00925522/step, 0.572024 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49777500 1928.5311 10568.8310 6882.2786 95.4576 -81458.5664 523.6271 0.0000 0.0000 24091.2928 -37368.5483 306.1553 -61459.8411 -37198.3794 309.2328 -450.8575 -436.8863 351594.2835 -3.0629 -2.4436 PRESSURE: 49778000 -539.243 -277.007 243.553 -277.007 273.07 -59.5313 243.553 -59.5313 111.158 GPRESSURE: 49778000 -450.855 -313.837 182.523 -125.393 87.2391 -91.2746 179.899 1.04819 238.413 PRESSAVG: 49778000 -36.1625 -1.76676 -18.7 -1.76676 9.57212 -34.2016 -18.7 -34.2016 4.65115 GPRESSAVG: 49778000 -37.4943 -1.95648 -17.4459 -3.59935 8.74918 -36.189 -18.2358 -31.6633 3.85471 TIMING: 49778000 CPU: 102833, 0.00929016/step Wall: 102833, 0.00929016/step, 0.572893 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49778000 1944.9929 10456.5412 6921.1334 83.2427 -81535.4327 708.3834 0.0000 0.0000 24538.4580 -36882.6812 311.8379 -61421.1392 -36696.5064 309.7930 -51.6716 -41.7342 350010.9968 -7.3131 -8.2968 PRESSURE: 49778500 393.203 19.0418 -88.6684 19.0418 191.101 113.105 -88.6684 113.105 535.081 GPRESSURE: 49778500 459.623 130.301 -94.3556 15.1796 212.108 -67.68 31.4872 -3.04582 572.206 PRESSAVG: 49778500 -58.2937 46.2009 -38.2394 46.2009 14.8598 -61.5292 -38.2394 -61.5292 -10.5017 GPRESSAVG: 49778500 -57.3756 44.9094 -39.1128 48.7727 13.6106 -62.172 -38.2431 -62.2715 -10.7532 TIMING: 49778500 CPU: 102838, 0.00928/step Wall: 102838, 0.00928/step, 0.570978 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49778500 1903.7220 10459.7519 6934.9877 103.9200 -81615.3405 851.6143 0.0000 0.0000 24497.9570 -36863.3875 311.3232 -61361.3445 -36674.8352 310.9266 373.1286 414.6457 349723.7164 -17.9785 -18.1727 LDB: ============= START OF LOAD BALANCING ============== 102840 LDB: ============== END OF LOAD BALANCING =============== 102840 LDB: =============== DONE WITH MIGRATION ================ 102840 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102840 LDB: Largest compute 3020 load 0.043101 is 13.1% of average load 0.329178 LDB: Average compute 0.011224 is 3.4% of average load 0.329178 LDB: TIME 102840 LOAD: AVG 0.329178 MAX 0.360461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102840 LOAD: AVG 0.329178 MAX 0.360461 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102840 LOAD: AVG 0.329178 MAX 0.346812 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102840 LDB: =============== DONE WITH MIGRATION ================ 102840 Info: useSync: 1 useProxySync: 0 PRESSURE: 49779000 -457.386 74.0378 -188.612 74.0378 67.4731 274.593 -188.612 274.593 -25.821 GPRESSURE: 49779000 -459.326 350.284 -177.309 -92.5234 274.943 216.842 -150.927 310.92 -174.93 PRESSAVG: 49779000 3.54873 52.407 -24.4192 52.407 14.755 -56.1885 -24.4192 -56.1885 -19.968 GPRESSAVG: 49779000 4.19375 51.3288 -24.67 51.546 14.7207 -55.7616 -25.2721 -55.5374 -20.0015 TIMING: 49779000 CPU: 102842, 0.00928443/step Wall: 102842, 0.00928443/step, 0.569961 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49779000 1896.0633 10425.6167 6882.3130 94.7433 -81553.7447 554.1815 0.0000 0.0000 24499.4630 -37201.3638 311.3424 -61700.8268 -37021.5572 310.0848 -138.5778 -119.7711 349249.0044 -0.5548 -0.3624 PRESSURE: 49779500 -259.252 -46.5579 -75.5541 -46.5579 -2.68461 -100.646 -75.5541 -100.646 -117.676 GPRESSURE: 49779500 -213.934 94.4755 -79.0247 -16.9522 97.6935 -49.568 -173.142 -238.474 -264.401 PRESSAVG: 49779500 23.4755 -46.2249 10.8407 -46.2249 -23.1556 4.72597 10.8407 4.72597 -30.1993 GPRESSAVG: 49779500 22.7154 -46.5586 11.0818 -44.9143 -21.7374 4.22147 9.86618 4.09789 -30.836 TIMING: 49779500 CPU: 102847, 0.00929711/step Wall: 102847, 0.00929711/step, 0.569448 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49779500 1943.9771 10683.2337 6852.6267 77.1274 -81231.3150 388.9820 0.0000 0.0000 24240.6860 -37044.6821 308.0538 -61285.3680 -36873.9311 310.1866 -126.5376 -126.8805 348052.3476 -9.9598 -9.9527 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 3.90246 -38.9883 -282.777 -38.9883 377.742 -39.7783 -282.777 -39.7783 390.506 GPRESSURE: 49780000 149.303 100.902 -197.991 -18.9854 404.469 -67.5532 -129.218 63.3062 293.834 PRESSAVG: 49780000 -18.5222 -47.6944 -32.7218 -47.6944 33.3548 -10.415 -32.7218 -10.415 -7.487 GPRESSAVG: 49780000 -18.1442 -46.9714 -35.2391 -47.1115 31.4325 -11.6529 -31.8301 -9.4047 -7.35818 TIMING: 49780000 CPU: 102852, 0.00934693/step Wall: 102852, 0.00934693/step, 0.571202 hours remaining, 3951.238281 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: 49780000 1873.7080 10515.5018 6880.6460 93.0275 -81655.2219 618.8813 0.0000 0.0000 24442.9055 -37230.5519 310.6236 -61673.4574 -37062.0090 310.7403 257.3835 282.5354 348444.0998 2.4485 1.9767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49780000 LDB: ============= START OF LOAD BALANCING ============== 102855 LDB: ============== END OF LOAD BALANCING =============== 102855 LDB: =============== DONE WITH MIGRATION ================ 102855 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102855 LDB: Largest compute 3083 load 0.042410 is 12.9% of average load 0.329604 LDB: Average compute 0.011282 is 3.4% of average load 0.329604 LDB: TIME 102855 LOAD: AVG 0.329604 MAX 0.355458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102855 LOAD: AVG 0.329604 MAX 0.355458 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102855 LOAD: AVG 0.329604 MAX 0.347282 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102855 LDB: =============== DONE WITH MIGRATION ================ 102855 Info: useSync: 1 useProxySync: 0 PRESSURE: 49780500 -264.798 -47.538 -49.9188 -47.538 267.811 -40.3952 -49.9188 -40.3952 322.843 GPRESSURE: 49780500 -258.461 -183.454 -169.578 -236.534 245.844 -35.5552 -135.964 -6.08387 397.644 PRESSAVG: 49780500 3.56758 -38.1125 -28.5812 -38.1125 -8.56066 6.87664 -28.5812 6.87664 -11.5216 GPRESSAVG: 49780500 2.53459 -38.6494 -26.3442 -38.3284 -8.72233 7.45815 -29.3715 9.10129 -13.5809 TIMING: 49780500 CPU: 102856, 0.00933103/step Wall: 102856, 0.00933103/step, 0.568933 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49780500 1919.7040 10582.2100 6903.8035 101.6319 -81433.9764 597.8195 0.0000 0.0000 24412.0747 -36916.7328 310.2318 -61328.8075 -36749.3447 310.1818 108.6188 128.3425 350450.4318 -5.5049 -6.5895 PRESSURE: 49781000 579.914 182.77 -48.942 182.77 125.254 126.286 -48.942 126.286 358.445 GPRESSURE: 49781000 625.828 80.9427 15.4753 213.705 185.49 132.282 -177.932 171.023 337.577 PRESSAVG: 49781000 -25.6029 -35.5488 25.7621 -35.5488 6.26237 -11.9101 25.7621 -11.9101 -0.789575 GPRESSAVG: 49781000 -24.2684 -33.3113 25.9463 -35.5715 6.22321 -10.7421 24.7072 -13.9248 -0.887768 TIMING: 49781000 CPU: 102861, 0.00928878/step Wall: 102861, 0.00928878/step, 0.565067 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49781000 1873.4137 10427.9145 6852.0155 86.1165 -81619.2276 751.9132 0.0000 0.0000 24685.5711 -36942.2831 313.7074 -61627.8542 -36763.8024 311.4350 354.5378 382.9653 349109.4404 -6.7100 -6.3110 PRESSURE: 49781500 551.593 -16.5532 -292.139 -16.5532 -54.2261 120.257 -292.139 120.257 -238.046 GPRESSURE: 49781500 491.039 63.0709 -120.139 -21.4282 63.5521 -16.2078 -328.78 202.639 -255.698 PRESSAVG: 49781500 -7.31914 -74.3362 -48.396 -74.3362 -0.213046 0.976548 -48.396 0.976548 -14.6143 GPRESSAVG: 49781500 -6.72697 -71.8169 -49.1897 -77.0633 -1.31816 0.553256 -48.2963 0.923044 -13.469 TIMING: 49781500 CPU: 102865, 0.00926964/step Wall: 102865, 0.00926964/step, 0.562616 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49781500 1878.3413 10465.9133 6897.0479 98.6881 -81260.9696 508.4978 0.0000 0.0000 24464.0199 -36948.4613 310.8919 -61412.4812 -36766.2561 311.2361 86.4402 99.6311 349994.6349 -7.3821 -7.1714 LDB: ============= START OF LOAD BALANCING ============== 102870 LDB: ============== END OF LOAD BALANCING =============== 102870 LDB: =============== DONE WITH MIGRATION ================ 102870 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102870 LDB: Largest compute 3084 load 0.045397 is 13.7% of average load 0.330183 LDB: Average compute 0.011221 is 3.4% of average load 0.330183 LDB: TIME 102870 LOAD: AVG 0.330183 MAX 0.36102 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102870 LOAD: AVG 0.330183 MAX 0.36102 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102870 LOAD: AVG 0.330183 MAX 0.348121 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102870 LDB: =============== DONE WITH MIGRATION ================ 102870 Info: useSync: 1 useProxySync: 0 PRESSURE: 49782000 722.528 86.0462 388.83 86.0462 -211.728 -102.238 388.83 -102.238 94.5668 GPRESSURE: 49782000 830.451 113.464 269.02 46.5186 -129.541 -282.401 312.041 -64.3942 11.1282 PRESSAVG: 49782000 -15.1879 15.1742 -15.481 15.1742 19.5809 20.1859 -15.481 20.1859 13.9234 GPRESSAVG: 49782000 -15.0986 14.9665 -16.0702 16.4264 21.0282 21.2448 -17.3236 23.0544 13.2889 TIMING: 49782000 CPU: 102870, 0.00929936/step Wall: 102870, 0.00929936/step, 0.563128 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49782000 1929.9776 10364.0362 6858.3969 96.8264 -81695.2267 902.2021 0.0000 0.0000 24262.0145 -37281.7729 308.3248 -61543.7874 -37109.7375 309.9764 201.7888 237.3460 350900.9838 6.1055 6.4062 PRESSURE: 49782500 -203.851 -15.261 96.335 -15.261 -444.364 167.322 96.335 167.322 -65.5993 GPRESSURE: 49782500 -176.862 97.2092 164.879 -42.4324 -507.47 57.403 89.8207 105.288 45.3684 PRESSAVG: 49782500 9.15938 -0.859581 -13.2917 -0.859581 56.0689 -21.474 -13.2917 -21.474 15.5909 GPRESSAVG: 49782500 8.34845 -2.41591 -14.2264 -1.03868 56.2064 -22.5041 -12.7229 -21.8155 16.4648 TIMING: 49782500 CPU: 102875, 0.00934339/step Wall: 102875, 0.00934339/step, 0.564497 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49782500 1942.7145 10643.1018 6864.5309 99.6188 -81383.1817 471.5144 0.0000 0.0000 24180.2756 -37181.4257 307.2861 -61361.7013 -37006.5641 309.8343 -237.9383 -212.9878 350275.8138 26.9397 27.0065 PRESSURE: 49783000 -173.867 73.9542 -133.44 73.9542 53.0498 195.006 -133.44 195.006 -598.77 GPRESSURE: 49783000 -188.466 63.3669 -44.3128 -53.0158 105.91 321.855 -228.734 217.21 -590.699 PRESSAVG: 49783000 0.517269 -53.0494 10.4819 -53.0494 5.05759 -4.51785 10.4819 -4.51785 -4.70044 GPRESSAVG: 49783000 1.74243 -53.0186 10.7648 -53.0088 5.23188 -3.16526 9.658 -5.62432 -5.8223 TIMING: 49783000 CPU: 102879, 0.0093648/step Wall: 102879, 0.0093648/step, 0.564489 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49783000 1977.4711 10737.8377 6908.7181 90.2051 -81302.1272 506.5398 0.0000 0.0000 24274.2649 -36807.0905 308.4805 -61081.3554 -36636.4917 311.2331 -239.8624 -224.4186 349536.0455 0.2915 0.3840 LDB: ============= START OF LOAD BALANCING ============== 102885 LDB: ============== END OF LOAD BALANCING =============== 102885 LDB: =============== DONE WITH MIGRATION ================ 102885 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102885 LDB: Largest compute 3083 load 0.044375 is 13.5% of average load 0.328788 LDB: Average compute 0.011241 is 3.4% of average load 0.328788 LDB: TIME 102885 LOAD: AVG 0.328788 MAX 0.358608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102885 LOAD: AVG 0.328788 MAX 0.358608 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102885 LOAD: AVG 0.328788 MAX 0.346281 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102885 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102885 PRESSURE: 49783500 -462.288 -194.798 32.3015 -194.798 -114.214 257.767 32.3015 257.767 -25.0723 GPRESSURE: 49783500 -491.483 -307.156 41.2753 -290.187 -86.5882 322.364 51.0245 347.089 -95.8189 PRESSAVG: 49783500 44.8263 -89.017 23.258 -89.017 -58.2975 2.52672 23.258 2.52672 -6.13601 GPRESSAVG: 49783500 41.9397 -88.0581 22.7468 -89.8443 -57.5153 0.726444 24.807 4.2834 -4.8333 TIMING: 49783500 CPU: 102884, 0.00924371/step Wall: 102884, 0.00924371/step, 0.555907 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49783500 1922.3984 10456.6661 6872.8425 81.2272 -81296.3234 438.6024 0.0000 0.0000 24542.5744 -36982.0124 311.8902 -61524.5868 -36798.6869 311.7015 -200.5247 -224.6300 349470.4696 -6.5358 -6.8030 PRESSURE: 49784000 240.048 -137.887 -9.87891 -137.887 -180.878 72.5391 -9.87891 72.5391 -55.8907 GPRESSURE: 49784000 480.291 -11.334 38.6238 -104.452 -417.704 155.487 -21.8169 -75.4065 -77.1329 PRESSAVG: 49784000 38.315 -61.5994 12.728 -61.5994 -34.1461 -25.2861 12.728 -25.2861 24.5564 GPRESSAVG: 49784000 37.404 -61.8962 13.8427 -62.2235 -35.1327 -23.713 10.574 -26.7981 23.7999 TIMING: 49784000 CPU: 102889, 0.00924008/step Wall: 102889, 0.00924008/step, 0.554405 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49784000 1899.3128 10478.9714 6846.3576 94.1659 -81476.2640 485.3519 0.0000 0.0000 24433.4078 -37238.6967 310.5029 -61672.1045 -37062.4377 310.3963 1.0930 -4.8486 349438.5720 9.5751 8.6904 PRESSURE: 49784500 -625.35 61.1192 -332.391 61.1192 -90.6594 40.0367 -332.391 40.0367 261.889 GPRESSURE: 49784500 -429.484 135.314 -316.326 -52.1268 -161.484 141.215 -268.202 47.4713 178.419 PRESSAVG: 49784500 59.099 -6.3803 -80.1526 -6.3803 -72.6981 -22.3159 -80.1526 -22.3159 24.3583 GPRESSAVG: 49784500 58.9224 -5.47759 -81.788 -7.23798 -70.6577 -23.3379 -80.685 -22.3821 24.5887 TIMING: 49784500 CPU: 102893, 0.00925081/step Wall: 102893, 0.00925081/step, 0.553764 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49784500 1941.0621 10581.1159 6874.9103 93.6581 -81567.7924 584.5420 0.0000 0.0000 24488.7262 -37003.7777 311.2059 -61492.5039 -36828.2121 311.1140 -151.3733 -137.5164 349937.1517 3.5864 4.2845 LDB: ============= START OF LOAD BALANCING ============== 102899 LDB: ============== END OF LOAD BALANCING =============== 102899 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102899 LDB: ============= START OF LOAD BALANCING ============== 102900 LDB: Largest compute 3083 load 0.045107 is 13.7% of average load 0.330012 LDB: Average compute 0.011251 is 3.4% of average load 0.330012 LDB: TIME 102900 LOAD: AVG 0.330012 MAX 0.359558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102900 LOAD: AVG 0.330012 MAX 0.359558 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102900 LOAD: AVG 0.330012 MAX 0.347126 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102900 LDB: =============== DONE WITH MIGRATION ================ 102900 Info: useSync: 1 useProxySync: 0 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 -365.408 -148.704 -262.872 -148.704 -116.345 154.704 -262.872 154.704 152.57 GPRESSURE: 49785000 -476.788 -150.69 -224.347 -222.477 -109.008 134.953 -230.892 150.55 238.532 PRESSAVG: 49785000 -48.5217 26.2257 -16.9172 26.2257 6.10034 9.54952 -16.9172 9.54952 34.1544 GPRESSAVG: 49785000 -49.31 27.1106 -18.0584 25.167 6.97454 9.66734 -16.1324 11.8176 33.4019 TIMING: 49785000 CPU: 102898, 0.00930154/step Wall: 102898, 0.00930154/step, 0.555509 hours remaining, 3951.238281 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: 49785000 1905.7360 10429.2127 6854.9792 100.2381 -81205.7001 284.0857 0.0000 0.0000 24462.8729 -37168.5756 310.8774 -61631.4485 -36986.7525 310.5415 -109.7278 -115.7545 350286.0267 -2.7557 -2.9779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49785000 PRESSURE: 49785500 -755.542 -59.4007 -91.1801 -59.4007 -403.916 -94.8646 -91.1801 -94.8646 36.1744 GPRESSURE: 49785500 -734.59 -110.614 -63.5523 -16.8495 -364.018 -50.9748 -22.2205 -118.241 53.4408 PRESSAVG: 49785500 -16.7129 -8.77389 6.77529 -8.77389 31.0602 7.91388 6.77529 7.91388 14.0699 GPRESSAVG: 49785500 -16.5872 -9.72629 8.19422 -6.38042 33.4687 7.50913 7.18007 6.34952 13.5684 TIMING: 49785500 CPU: 102903, 0.00931265/step Wall: 102903, 0.00931265/step, 0.554878 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49785500 1903.1369 10372.9814 6860.4914 98.2780 -81239.3188 427.5356 0.0000 0.0000 24388.5192 -37188.3764 309.9325 -61576.8956 -37008.1411 309.4544 -374.4278 -348.3892 349129.4240 9.4724 10.1500 PRESSURE: 49786000 -24.1638 -496.401 261.191 -496.401 265.29 -104.599 261.191 -104.599 31.336 GPRESSURE: 49786000 -141.722 -287.137 184.279 -646.67 464.45 94.8035 130.02 -110.169 30.508 PRESSAVG: 49786000 -88.9928 5.71835 -42.2294 5.71835 61.3911 31.9965 -42.2294 31.9965 -6.41749 GPRESSAVG: 49786000 -88.9509 5.67996 -41.8081 4.35457 62.2603 33.7189 -41.6932 30.9014 -7.46793 TIMING: 49786000 CPU: 102907, 0.00933542/step Wall: 102907, 0.00933542/step, 0.554939 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49786000 1948.0745 10453.2721 6861.6403 93.2895 -81634.2489 679.2559 0.0000 0.0000 24500.3952 -37098.3214 311.3542 -61598.7166 -36912.8011 310.2232 90.8208 117.7452 348660.6489 -11.3397 -11.3862 PRESSURE: 49786500 -250.532 205.972 -128.607 205.972 431.21 47.5452 -128.607 47.5452 6.51221 GPRESSURE: 49786500 -151.762 134.733 -31.7489 271.931 460.008 15.0834 -35.5566 -16.9234 -9.96819 PRESSAVG: 49786500 -66.9962 -32.6062 -50.2912 -32.6062 40.4268 -14.8722 -50.2912 -14.8722 4.35395 GPRESSAVG: 49786500 -65.8673 -33.1152 -50.5195 -30.8946 41.8695 -18.5294 -49.2519 -15.4975 3.88228 TIMING: 49786500 CPU: 102912, 0.00920803/step Wall: 102912, 0.00920803/step, 0.546087 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49786500 1912.0839 10504.7055 6833.6837 90.6914 -81400.8784 695.0743 0.0000 0.0000 24381.0901 -36983.5496 309.8381 -61364.6397 -36812.1018 310.2284 62.3967 99.4259 349882.3111 -7.4051 -6.7052 LDB: ============= START OF LOAD BALANCING ============== 102914 LDB: ============== END OF LOAD BALANCING =============== 102914 LDB: =============== DONE WITH MIGRATION ================ 102914 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102915 LDB: Largest compute 454 load 0.045857 is 14.0% of average load 0.328715 LDB: Average compute 0.011246 is 3.4% of average load 0.328715 LDB: TIME 102915 LOAD: AVG 0.328715 MAX 0.350941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102915 LOAD: AVG 0.328715 MAX 0.350941 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102915 LOAD: AVG 0.328715 MAX 0.346564 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102915 LDB: =============== DONE WITH MIGRATION ================ 102915 Info: useSync: 1 useProxySync: 0 PRESSURE: 49787000 -135.713 16.6407 -303.024 16.6407 -526.475 157.271 -303.024 157.271 -398.335 GPRESSURE: 49787000 -122.062 -103.82 -372.584 -11.1837 -494.244 170.367 -135.757 69.2383 -354.955 PRESSAVG: 49787000 53.761 3.4419 -52.6898 3.4419 -34.6976 2.69875 -52.6898 2.69875 -11.4603 GPRESSAVG: 49787000 52.1276 2.72959 -54.6079 2.2205 -35.7504 2.5653 -52.7497 4.08664 -11.3454 TIMING: 49787000 CPU: 102917, 0.00927298/step Wall: 102917, 0.00927298/step, 0.548651 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49787000 1944.7764 10421.9422 6817.0530 84.6816 -81042.0293 354.1428 0.0000 0.0000 24400.1953 -37019.2381 310.0809 -61419.4334 -36847.0230 310.1777 -353.5076 -323.7535 349778.3184 2.5344 1.6773 PRESSURE: 49787500 444.832 -17.3341 27.322 -17.3341 -51.8587 75.6451 27.322 75.6451 -84.4785 GPRESSURE: 49787500 494.237 111.663 117.354 -13.6358 -19.4674 128.938 172.533 242.236 -123.219 PRESSAVG: 49787500 36.6924 -13.2562 37.2776 -13.2562 9.84574 -9.87071 37.2776 -9.87071 14.9821 GPRESSAVG: 49787500 35.5107 -11.1347 34.8915 -12.1537 10.8954 -9.87715 38.3227 -8.84828 14.4366 TIMING: 49787500 CPU: 102921, 0.00923917/step Wall: 102921, 0.00923917/step, 0.545368 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49787500 1956.7749 10572.8108 6906.3278 83.4307 -81581.2561 747.4140 0.0000 0.0000 24366.9268 -36947.5712 309.6581 -61314.4980 -36776.6691 310.7919 102.8317 117.1837 349207.1534 20.5067 20.2809 PRESSURE: 49788000 -178.813 126.46 -240.259 126.46 177.69 -170.687 -240.259 -170.687 -551.425 GPRESSURE: 49788000 -37.9095 121.84 -137.407 72.9252 87.9496 -218.728 -132.659 -124.263 -514.408 PRESSAVG: 49788000 -10.14 14.2193 33.6261 14.2193 -32.8364 -28.414 33.6261 -28.414 -13.4941 GPRESSAVG: 49788000 -12.4669 14.7356 34.4157 15.7918 -32.6938 -27.3831 34.2034 -28.8583 -13.7234 TIMING: 49788000 CPU: 102926, 0.00931156/step Wall: 102926, 0.00931156/step, 0.548347 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49788000 1909.4651 10342.9509 6833.2514 89.1038 -81173.4164 399.2615 0.0000 0.0000 24396.6287 -37202.7550 310.0355 -61599.3838 -37018.8460 309.6447 -184.1826 -154.7892 349508.3681 -18.8235 -19.6280 LDB: ============= START OF LOAD BALANCING ============== 102929 LDB: ============== END OF LOAD BALANCING =============== 102929 LDB: =============== DONE WITH MIGRATION ================ 102929 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102930 LDB: Largest compute 1084 load 0.044879 is 13.6% of average load 0.329465 LDB: Average compute 0.011228 is 3.4% of average load 0.329465 LDB: TIME 102930 LOAD: AVG 0.329465 MAX 0.354104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102930 LOAD: AVG 0.329465 MAX 0.354104 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102930 LOAD: AVG 0.329465 MAX 0.346936 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102930 LDB: =============== DONE WITH MIGRATION ================ 102930 Info: useSync: 1 useProxySync: 0 PRESSURE: 49788500 -95.3592 -99.5232 235.865 -99.5232 -39.7644 171.56 235.865 171.56 216.823 GPRESSURE: 49788500 -18.4885 -9.01164 404.115 -226.391 -76.9588 34.6132 32.9162 136.576 252.315 PRESSAVG: 49788500 -3.27483 -30.9312 -15.2908 -30.9312 -56.6948 -10.1687 -15.2908 -10.1687 -10.3047 GPRESSAVG: 49788500 -4.39993 -32.0316 -16.0221 -29.7928 -56.0383 -9.55521 -16.2638 -10.1819 -9.18339 TIMING: 49788500 CPU: 102930, 0.00934316/step Wall: 102930, 0.00934316/step, 0.548911 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49788500 1899.3048 10324.4470 6901.6825 83.1406 -81527.4207 691.3819 0.0000 0.0000 24582.5757 -37044.8881 312.3986 -61627.4637 -36866.5139 309.8852 27.2331 52.2893 350171.1443 -23.4248 -23.2072 PRESSURE: 49789000 130.366 85.0963 -306.309 85.0963 134.03 -449.008 -306.309 -449.008 -606.413 GPRESSURE: 49789000 153.878 77.4998 -255.405 72.7072 156.285 -487.48 -521.522 -284.445 -636.174 PRESSAVG: 49789000 39.0884 -10.8619 -8.7375 -10.8619 -14.3646 59.8561 -8.7375 59.8561 16.2002 GPRESSAVG: 49789000 38.4944 -11.0512 -9.23808 -10.623 -12.2122 61.3968 -10.3754 59.4307 16.9949 TIMING: 49789000 CPU: 102935, 0.00927632/step Wall: 102935, 0.00927632/step, 0.543696 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49789000 1896.3095 10397.8054 6931.1015 87.5796 -81246.0842 435.5522 0.0000 0.0000 24428.8701 -37068.8660 310.4453 -61497.7361 -36896.3752 310.7645 -114.0060 -108.6706 349314.1877 13.6413 14.4257 PRESSURE: 49789500 -265.044 -162.642 -130.888 -162.642 38.0367 -526.98 -130.888 -526.98 -301.309 GPRESSURE: 49789500 -163.426 -75.7993 11.4849 -450.637 36.5651 -535.335 -33.1422 -378.815 -354.338 PRESSAVG: 49789500 49.1761 -6.52932 -11.1272 -6.52932 -45.7392 -72.1783 -11.1272 -72.1783 -31.6968 GPRESSAVG: 49789500 48.1383 -6.85606 -11.6915 -7.32765 -45.8108 -69.4088 -8.58316 -73.3784 -31.6438 TIMING: 49789500 CPU: 102940, 0.00928484/step Wall: 102940, 0.00928484/step, 0.542905 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49789500 1975.1250 10494.8687 6870.0320 103.5927 -81362.4398 493.5562 0.0000 0.0000 24416.6336 -37008.6316 310.2898 -61425.2652 -36829.8303 310.1833 -176.1055 -160.3993 350489.7647 -9.4199 -9.7721 LDB: ============= START OF LOAD BALANCING ============== 102944 LDB: ============== END OF LOAD BALANCING =============== 102944 LDB: =============== DONE WITH MIGRATION ================ 102944 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102944 LDB: Largest compute 454 load 0.047735 is 14.5% of average load 0.330227 LDB: Average compute 0.011289 is 3.4% of average load 0.330227 LDB: TIME 102944 LOAD: AVG 0.330227 MAX 0.359145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102944 LOAD: AVG 0.330227 MAX 0.359145 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102944 LOAD: AVG 0.330227 MAX 0.348031 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102944 LDB: =============== DONE WITH MIGRATION ================ 102944 Info: useSync: 1 useProxySync: 0 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 -294.846 107.682 75.1742 107.682 -23.8753 -119.326 75.1742 -119.326 -46.9834 GPRESSURE: 49790000 -268.87 -2.04053 65.4487 214.304 5.66541 -279.969 -147.17 101.359 27.7684 PRESSAVG: 49790000 13.0801 3.84745 13.3427 3.84745 -55.7017 -36.2776 13.3427 -36.2776 -31.7902 GPRESSAVG: 49790000 14.0699 4.7961 12.7555 1.25243 -54.5847 -38.0282 14.559 -35.6525 -33.2526 TIMING: 49790000 CPU: 102944, 0.00935802/step Wall: 102944, 0.00935802/step, 0.545884 hours remaining, 3951.238281 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: 49790000 1933.0746 10392.6798 6846.9110 82.8545 -81109.8122 338.2514 0.0000 0.0000 24233.3393 -37282.7016 307.9604 -61516.0409 -37105.8472 310.4009 -121.9014 -78.4786 349296.0423 -24.8040 -24.5892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49790000 PRESSURE: 49790500 207.553 242.09 76.5428 242.09 -113.745 -220.474 76.5428 -220.474 -414.763 GPRESSURE: 49790500 180.17 195.165 130.48 324.11 -132.616 -323.612 11.5995 -163.167 -261 PRESSAVG: 49790500 -3.52362 -2.1825 -8.20362 -2.1825 -7.46451 -24.3469 -8.20362 -24.3469 7.05995 GPRESSAVG: 49790500 -2.66929 -2.00491 -6.46262 -5.04876 -7.91948 -22.795 -8.98852 -25.1256 7.14972 TIMING: 49790500 CPU: 102949, 0.00930531/step Wall: 102949, 0.00930531/step, 0.541517 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49790500 1914.6982 10548.9891 6871.0697 95.9788 -80916.6355 284.8666 0.0000 0.0000 24621.0161 -36580.0170 312.8871 -61201.0331 -36398.5278 311.6716 -106.9849 -71.1487 350328.3414 -1.3094 -1.1463 PRESSURE: 49791000 -5.06321 19.7977 -524.227 19.7977 66.5752 191.839 -524.227 191.839 195.589 GPRESSURE: 49791000 86.2028 38.7385 -553.933 -36.2022 127.734 199.952 -539.633 55.8164 77.956 PRESSAVG: 49791000 51.8136 -10.2555 -4.30128 -10.2555 -62.1243 -5.17165 -4.30128 -5.17165 7.60858 GPRESSAVG: 49791000 53.7669 -8.65675 -5.0191 -11.1914 -61.9895 -5.18688 -3.66481 -5.32183 7.42546 TIMING: 49791000 CPU: 102954, 0.00931801/step Wall: 102954, 0.00931801/step, 0.540962 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49791000 1889.3830 10535.2664 6919.9270 94.0074 -81199.1264 447.6769 0.0000 0.0000 24711.9543 -36600.9114 314.0427 -61312.8656 -36421.7871 312.2551 85.7004 97.2976 349837.3577 -0.9007 -0.2657 LDB: ============= START OF LOAD BALANCING ============== 102959 LDB: ============== END OF LOAD BALANCING =============== 102959 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102959 LDB: ============= START OF LOAD BALANCING ============== 102959 LDB: Largest compute 3084 load 0.043989 is 13.4% of average load 0.329375 LDB: Average compute 0.011239 is 3.4% of average load 0.329375 LDB: TIME 102959 LOAD: AVG 0.329375 MAX 0.359724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102959 LOAD: AVG 0.329375 MAX 0.359724 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102959 LOAD: AVG 0.329375 MAX 0.347004 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102959 LDB: =============== DONE WITH MIGRATION ================ 102959 Info: useSync: 1 useProxySync: 0 PRESSURE: 49791500 -288.926 5.11625 -157.847 5.11625 -296.441 -242.606 -157.847 -242.606 239.576 GPRESSURE: 49791500 -341.061 13.7625 -132.727 131.5 -141.447 -10.8304 -99.3757 -152.132 170.777 PRESSAVG: 49791500 -8.95425 -41.9242 -49.3918 -41.9242 -28.9284 -30.2308 -49.3918 -30.2308 36.005 GPRESSAVG: 49791500 -9.50196 -44.715 -50.0241 -41.9959 -28.2118 -30.2905 -49.244 -30.7919 36.9157 TIMING: 49791500 CPU: 102958, 0.00934398/step Wall: 102958, 0.00934398/step, 0.541172 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49791500 1927.5779 10480.6267 6886.4310 107.3867 -81281.7554 573.2198 0.0000 0.0000 24522.8893 -36783.6241 311.6401 -61306.5134 -36611.9369 312.0387 -115.2636 -103.9103 350499.4042 -0.6259 -0.2660 PRESSURE: 49792000 332.119 17.8695 98.1511 17.8695 401.468 -84.1424 98.1511 -84.1424 547.617 GPRESSURE: 49792000 314.767 70.2375 -26.893 29.458 438.431 72.0347 97.2411 -12.9088 535.629 PRESSAVG: 49792000 30.1203 37.8303 -50.8483 37.8303 -63.0671 26.1983 -50.8483 26.1983 26.2845 GPRESSAVG: 49792000 31.6117 35.4992 -53.3155 37.6939 -61.2422 27.7542 -51.3366 25.9391 24.882 TIMING: 49792000 CPU: 102963, 0.00926178/step Wall: 102963, 0.00926178/step, 0.535125 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49792000 1824.0333 10550.7469 6842.6523 88.4529 -81068.3210 342.9345 0.0000 0.0000 24462.1510 -36957.3500 310.8682 -61419.5010 -36784.6050 311.1759 427.0682 429.6090 350041.6541 -2.2208 -1.5828 PRESSURE: 49792500 -76.7044 210.27 -78.8874 210.27 -271.519 -85.7352 -78.8874 -85.7352 96.8787 GPRESSURE: 49792500 95.4594 46.5606 -52.7301 151.835 -214.982 148.373 -150.454 -75.9398 -62.6517 PRESSAVG: 49792500 42.2829 -62.2748 -93.6182 -62.2748 -86.2813 12.6835 -93.6182 12.6835 -27.0285 GPRESSAVG: 49792500 42.4065 -63.7295 -93.5467 -63.5076 -86.6491 11.503 -90.822 13.0115 -26.7652 TIMING: 49792500 CPU: 102968, 0.00926996/step Wall: 102968, 0.00926996/step, 0.53431 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49792500 1919.7576 10337.4304 6885.2009 102.8690 -81171.3667 529.9309 0.0000 0.0000 24492.8654 -36903.3124 311.2585 -61396.1779 -36723.1576 310.5439 -83.7816 -60.7247 349197.7941 -23.6756 -23.6693 LDB: ============= START OF LOAD BALANCING ============== 102974 LDB: ============== END OF LOAD BALANCING =============== 102974 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102974 LDB: ============= START OF LOAD BALANCING ============== 102974 LDB: Largest compute 3083 load 0.046685 is 14.2% of average load 0.328203 LDB: Average compute 0.011232 is 3.4% of average load 0.328203 LDB: TIME 102974 LOAD: AVG 0.328203 MAX 0.358531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102974 LOAD: AVG 0.328203 MAX 0.358531 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102974 LOAD: AVG 0.328203 MAX 0.34597 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102974 LDB: =============== DONE WITH MIGRATION ================ 102974 Info: useSync: 1 useProxySync: 0 PRESSURE: 49793000 -125.709 -199.37 21.7918 -199.37 70.0072 115.809 21.7918 115.809 -456.898 GPRESSURE: 49793000 -267.669 -200.879 198.616 -34.8484 98.737 304.652 -118.564 -57.608 -296.123 PRESSAVG: 49793000 70.8039 -64.2375 -49.1462 -64.2375 -105.974 30.6812 -49.1462 30.6812 4.78725 GPRESSAVG: 49793000 69.2556 -66.8457 -49.6893 -62.021 -104.721 31.737 -49.6827 29.3037 4.8708 TIMING: 49793000 CPU: 102972, 0.00945454/step Wall: 102972, 0.00945455/step, 0.543636 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49793000 1946.1352 10448.5797 6878.1047 103.1048 -81215.2054 524.4771 0.0000 0.0000 24461.8959 -36852.9080 310.8650 -61314.8039 -36670.9256 310.5773 -170.8668 -155.0184 350173.2184 -10.1275 -10.1980 PRESSURE: 49793500 -69.2094 180.853 -360.42 180.853 254.162 12.56 -360.42 12.56 -234.196 GPRESSURE: 49793500 -15.3332 65.7186 -258.897 269.748 201.872 73.2945 -244.388 -21.5351 -170.512 PRESSAVG: 49793500 0.589407 -25.6679 -35.991 -25.6679 -54.2915 27.4808 -35.991 27.4808 14.8971 GPRESSAVG: 49793500 0.646446 -26.8287 -33.5013 -26.2413 -51.6606 28.5197 -37.5988 28.6119 13.2943 TIMING: 49793500 CPU: 102977, 0.00924936/step Wall: 102977, 0.00924936/step, 0.530553 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49793500 1925.9060 10417.3544 6828.0887 84.8059 -81093.9656 373.2098 0.0000 0.0000 24233.7498 -37230.8511 307.9656 -61464.6009 -37059.7762 309.9845 -16.4146 5.3424 350142.8358 -12.9350 -12.5733 PRESSURE: 49794000 229.876 209.115 301.635 209.115 221.447 98.5929 301.635 98.5929 300.745 GPRESSURE: 49794000 166.38 159.853 399.399 110.793 224.428 178.253 180.096 -28.7753 393.764 PRESSAVG: 49794000 0.843172 12.2997 20.7864 12.2997 -24.9634 14.0665 20.7864 14.0665 -0.90072 GPRESSAVG: 49794000 1.55311 14.0443 21.8149 12.3078 -26.537 13.2564 20.4375 13.5246 -0.096537 TIMING: 49794000 CPU: 102982, 0.00930356/step Wall: 102982, 0.00930356/step, 0.53237 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49794000 1859.2503 10458.9116 6873.4599 86.6135 -81821.9016 705.2427 0.0000 0.0000 24324.4970 -37513.9266 309.1189 -61838.4235 -37340.0436 308.8330 250.6896 261.5238 348239.2092 -8.3403 -8.3602 PRESSURE: 49794500 297.152 -109.9 -5.48925 -109.9 -245.691 -116.555 -5.48925 -116.555 -385.406 GPRESSURE: 49794500 271.729 12.3501 -45.1582 79.7638 -233.295 -109.852 -19.8626 69.4948 -394.071 PRESSAVG: 49794500 61.4034 -15.6781 -14.4337 -15.6781 18.7763 43.0567 -14.4337 43.0567 -18.5723 GPRESSAVG: 49794500 60.9666 -14.5822 -14.4626 -17.8955 18.3598 44.5432 -11.6207 44.7968 -18.3515 TIMING: 49794500 CPU: 102986, 0.00927119/step Wall: 102986, 0.00927119/step, 0.52923 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49794500 1918.1068 10584.3894 6904.6832 103.5001 -81624.6980 582.2473 0.0000 0.0000 24342.3041 -37189.4671 309.3452 -61531.7712 -37013.1443 309.7180 -111.3150 -118.5458 347800.1427 20.5358 20.3250 LDB: ============= START OF LOAD BALANCING ============== 102989 LDB: ============== END OF LOAD BALANCING =============== 102989 LDB: =============== DONE WITH MIGRATION ================ 102989 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102989 LDB: Largest compute 3083 load 0.046140 is 14.0% of average load 0.330025 LDB: Average compute 0.011270 is 3.4% of average load 0.330025 LDB: TIME 102989 LOAD: AVG 0.330025 MAX 0.356679 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 102989 LOAD: AVG 0.330025 MAX 0.356679 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 102989 LOAD: AVG 0.330025 MAX 0.34794 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 102989 LDB: =============== DONE WITH MIGRATION ================ 102989 Info: useSync: 1 useProxySync: 0 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 -2.4033 -234.88 133.102 -234.88 -174.207 -303.176 133.102 -303.176 13.0334 GPRESSURE: 49795000 -58.8029 -20.6048 16.7504 -330.975 -44.0069 -205.823 285.121 -279.298 32.2438 PRESSAVG: 49795000 -60.152 -14.3872 -0.812993 -14.3872 28.2448 -47.3429 -0.812993 -47.3429 31.823 GPRESSAVG: 49795000 -63.3112 -13.7168 -1.91471 -16.5941 27.9133 -48.4696 0.813845 -48.3543 32.5261 TIMING: 49795000 CPU: 102991, 0.00949027/step Wall: 102991, 0.00949027/step, 0.540418 hours remaining, 3951.238281 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: 49795000 1943.7269 10500.9407 6908.8824 87.2738 -81138.9484 386.1557 0.0000 0.0000 24422.9378 -36889.0312 310.3699 -61311.9690 -36713.3756 311.1147 -54.5257 -23.5220 350275.9085 -0.0281 -0.9573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49795000 PRESSURE: 49795500 421.549 -114.024 122.449 -114.024 58.9287 88.1347 122.449 88.1347 -71.9679 GPRESSURE: 49795500 460.943 -90.3361 188.003 20.0958 149.95 70.7625 -50.8861 136.05 -68.6118 PRESSAVG: 49795500 -29.8881 -24.8554 -70.0511 -24.8554 -13.9495 23.3445 -70.0511 23.3445 -0.572878 GPRESSAVG: 49795500 -29.7159 -25.2446 -70.9386 -23.2394 -13.9318 25.2589 -71.3191 22.7051 0.578938 TIMING: 49795500 CPU: 102996, 0.00934904/step Wall: 102996, 0.00934904/step, 0.531077 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49795500 1864.4510 10555.4638 6887.7832 93.1955 -81497.9068 747.7511 0.0000 0.0000 24409.9378 -36939.3244 310.2047 -61349.2622 -36770.6991 311.0269 136.1701 180.7602 350330.1973 -14.8035 -14.3562 PRESSURE: 49796000 478.506 -161.846 -85.8869 -161.846 46.6978 136.684 -85.8869 136.684 -243.758 GPRESSURE: 49796000 432.686 -56.1832 -295.866 -83.7525 150.833 100.917 -6.31588 123.727 -228.386 PRESSAVG: 49796000 -0.805978 -107.537 -12.7005 -107.537 14.4277 4.62705 -12.7005 4.62705 -13.1477 GPRESSAVG: 49796000 -0.488644 -107.091 -14.4689 -111.241 13.6942 2.92917 -13.3399 6.82037 -14.3939 TIMING: 49796000 CPU: 103000, 0.0092892/step Wall: 103000, 0.0092892/step, 0.526388 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49796000 1927.4968 10515.2454 6934.8465 81.9089 -81508.9600 745.0832 0.0000 0.0000 24617.9599 -36686.4193 312.8482 -61304.3792 -36505.0359 311.5528 93.8155 118.3776 350085.3868 0.1580 -0.3961 LDB: ============= START OF LOAD BALANCING ============== 103004 LDB: ============== END OF LOAD BALANCING =============== 103004 LDB: =============== DONE WITH MIGRATION ================ 103004 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103004 LDB: Largest compute 1382 load 0.044377 is 13.4% of average load 0.330357 LDB: Average compute 0.011265 is 3.4% of average load 0.330357 LDB: TIME 103004 LOAD: AVG 0.330357 MAX 0.357458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103004 LOAD: AVG 0.330357 MAX 0.357458 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103004 LOAD: AVG 0.330357 MAX 0.347793 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103004 LDB: =============== DONE WITH MIGRATION ================ 103004 Info: useSync: 1 useProxySync: 0 PRESSURE: 49796500 -228.285 201.807 171.101 201.807 129.491 28.4606 171.101 28.4606 -296.681 GPRESSURE: 49796500 -126.159 75.7816 111.964 247.776 192.72 284.862 206.031 -36.3334 -438.416 PRESSAVG: 49796500 -8.37403 -49.7415 14.8569 -49.7415 -21.5489 46.18 14.8569 46.18 -15.6638 GPRESSAVG: 49796500 -7.61583 -49.8786 16.9594 -48.8647 -22.7474 46.8196 14.6792 44.4984 -15.3507 TIMING: 49796500 CPU: 103005, 0.00927204/step Wall: 103005, 0.00927204/step, 0.524128 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49796500 1923.5323 10530.9444 6880.1369 94.0347 -81466.4253 669.5206 0.0000 0.0000 24548.1058 -36820.1506 311.9605 -61368.2565 -36642.2421 311.7291 -131.8250 -123.9515 348901.7546 -15.1956 -15.2380 PRESSURE: 49797000 -215.162 87.809 -250.42 87.809 63.4162 -334.496 -250.42 -334.496 174.681 GPRESSURE: 49797000 -121.177 129.146 -285.625 62.2468 39.7321 -140.898 -9.82337 -169.602 147.176 PRESSAVG: 49797000 -54.8779 10.1667 3.29005 10.1667 62.1995 -28.589 3.29005 -28.589 -20.24 GPRESSAVG: 49797000 -55.3655 11.322 4.98927 9.4081 62.3688 -26.4643 3.5014 -29.2745 -20.5321 TIMING: 49797000 CPU: 103010, 0.00927506/step Wall: 103010, 0.00927506/step, 0.52301 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49797000 1923.5923 10472.7875 6849.9866 90.0493 -81143.0678 580.8496 0.0000 0.0000 24509.3609 -36716.4415 311.4681 -61225.8024 -36539.5878 311.1027 7.6448 21.9102 350145.7961 -4.3061 -4.5096 PRESSURE: 49797500 -67.2158 17.9785 -210.38 17.9785 144.167 283.225 -210.38 283.225 -79.8101 GPRESSURE: 49797500 0.487614 -106.683 -201.819 210.614 156.99 207.845 -119.622 356.274 -89.3669 PRESSAVG: 49797500 -48.9631 31.2272 -39.7936 31.2272 33.5105 14.0821 -39.7936 14.0821 19.2746 GPRESSAVG: 49797500 -48.8715 30.3837 -40.1823 32.9014 32.233 14.8453 -39.4021 13.0681 18.3368 TIMING: 49797500 CPU: 103014, 0.00921291/step Wall: 103014, 0.00921291/step, 0.518226 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49797500 1965.7905 10612.2291 6793.4751 103.0440 -81363.5442 624.3617 0.0000 0.0000 24397.3780 -36867.2659 310.0451 -61264.6439 -36686.4570 310.2011 -0.9530 22.7037 350917.4395 1.2740 0.5661 LDB: ============= START OF LOAD BALANCING ============== 103019 LDB: ============== END OF LOAD BALANCING =============== 103019 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103019 LDB: ============= START OF LOAD BALANCING ============== 103019 LDB: Largest compute 3084 load 0.048314 is 14.8% of average load 0.327449 LDB: Average compute 0.011236 is 3.4% of average load 0.327449 LDB: TIME 103019 LOAD: AVG 0.327449 MAX 0.353271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103019 LOAD: AVG 0.327449 MAX 0.353271 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103019 LOAD: AVG 0.327449 MAX 0.344732 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103019 LDB: =============== DONE WITH MIGRATION ================ 103019 Info: useSync: 1 useProxySync: 0 PRESSURE: 49798000 352.104 -129.939 -115.705 -129.939 212.501 30.5589 -115.705 30.5589 163.856 GPRESSURE: 49798000 242.472 -182.353 -70.2621 55.9501 262.504 39.0734 -227.583 120.957 286.959 PRESSAVG: 49798000 -66.7665 -4.23544 -50.1063 -4.23544 14.3159 82.5357 -50.1063 82.5357 2.55955 GPRESSAVG: 49798000 -68.28 -4.95559 -50.1437 -6.91255 13.0202 81.5096 -49.6808 82.3685 2.89121 TIMING: 49798000 CPU: 103019, 0.00926201/step Wall: 103019, 0.00926201/step, 0.519702 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49798000 1867.4280 10539.2217 6837.0340 87.8702 -80840.4007 205.8867 0.0000 0.0000 24466.0857 -36836.8744 310.9182 -61302.9602 -36661.7980 310.4197 242.8203 263.9785 350173.7412 -16.6303 -17.4562 PRESSURE: 49798500 446.189 70.4066 56.3396 70.4066 -368.737 192.775 56.3396 192.775 -411.305 GPRESSURE: 49798500 241.995 180.53 176.587 122.911 -122.043 -72.5783 -5.22754 261.798 -418.307 PRESSAVG: 49798500 -18.995 6.23486 -9.52699 6.23486 51.1101 22.0026 -9.52699 22.0026 -41.431 GPRESSAVG: 49798500 -21.1042 6.09762 -8.11899 4.7344 53.6756 23.2329 -11.2462 23.2624 -40.3414 TIMING: 49798500 CPU: 103024, 0.00921291/step Wall: 103024, 0.00921291/step, 0.515667 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49798500 1887.5573 10429.2329 6928.8270 73.9978 -81017.6748 371.3979 0.0000 0.0000 24327.1661 -36999.4958 309.1528 -61326.6619 -36824.7272 310.7056 -111.2841 -99.4517 349828.4040 -3.1053 -2.5900 PRESSURE: 49799000 197.359 315.834 40.2482 315.834 -8.32615 -311.583 40.2482 -311.583 -119.042 GPRESSURE: 49799000 290.159 418.638 122.069 35.76 18.3257 -386.374 -72.6171 -176.479 -190.061 PRESSAVG: 49799000 5.43283 -16.2698 -29.4582 -16.2698 30.0319 -44.0836 -29.4582 -44.0836 0.172304 GPRESSAVG: 49799000 4.96946 -17.2544 -31.7923 -15.8039 29.6798 -44.539 -27.6152 -44.8398 -0.948816 TIMING: 49799000 CPU: 103028, 0.00922013/step Wall: 103028, 0.00922013/step, 0.514791 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49799000 1949.3750 10349.7804 6859.5192 88.8527 -81271.2686 542.1123 0.0000 0.0000 24373.6249 -37108.0041 309.7432 -61481.6290 -36936.9298 309.7241 23.3302 39.4745 349069.7363 11.8790 11.2335 LDB: ============= START OF LOAD BALANCING ============== 103033 LDB: ============== END OF LOAD BALANCING =============== 103033 LDB: =============== DONE WITH MIGRATION ================ 103033 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103034 LDB: Largest compute 3083 load 0.043731 is 13.2% of average load 0.330369 LDB: Average compute 0.011264 is 3.4% of average load 0.330369 LDB: TIME 103034 LOAD: AVG 0.330369 MAX 0.367281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103034 LOAD: AVG 0.330369 MAX 0.367281 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103034 LOAD: AVG 0.330369 MAX 0.348318 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103034 LDB: =============== DONE WITH MIGRATION ================ 103034 Info: useSync: 1 useProxySync: 0 PRESSURE: 49799500 144.592 199.459 -382.531 199.459 385.988 189.238 -382.531 189.238 78.4747 GPRESSURE: 49799500 120.912 155.197 -314.043 187.691 359.218 243.885 -252.553 291.219 191.937 PRESSAVG: 49799500 5.42203 -41.6105 -42.9227 -41.6105 -1.90063 -38.0758 -42.9227 -38.0758 2.39537 GPRESSAVG: 49799500 4.21577 -42.0614 -42.7123 -39.6006 -0.0180421 -38.7439 -43.581 -36.6009 2.20593 TIMING: 49799500 CPU: 103033, 0.00931343/step Wall: 103033, 0.00931343/step, 0.518706 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49799500 1872.9104 10350.0184 6828.5096 86.5927 -81350.6004 661.7173 0.0000 0.0000 24409.4840 -37141.3681 310.1989 -61550.8521 -36966.4289 309.6194 203.0180 224.0222 349927.6039 1.9723 2.1346 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 -259.915 -93.4354 -501.307 -93.4354 89.4256 99.8903 -501.307 99.8903 -283.436 GPRESSURE: 49800000 -297.94 -100.017 -386.486 -71.6884 181.485 83.1169 -365.399 -228.028 -274.905 PRESSAVG: 49800000 -22.5999 3.36673 -10.6061 3.36673 -11.6247 1.4433 -10.6061 1.4433 7.00461 GPRESSAVG: 49800000 -22.811 3.31856 -8.79322 3.38059 -12.9941 0.721917 -10.216 3.59014 7.7238 TIMING: 49800000 CPU: 103037, 0.00927294/step Wall: 103037, 0.00927294/step, 0.515163 hours remaining, 3951.238281 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: 49800000 1930.9421 10576.7267 6905.0861 84.8444 -80986.2134 404.8511 0.0000 0.0000 24288.1057 -36795.6574 308.6564 -61083.7630 -36627.7747 310.4795 -151.3086 -130.4537 351242.8396 -9.0733 -9.3604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49800000 PRESSURE: 49800500 -310.715 -91.8612 -110.537 -91.8612 -142.465 106.429 -110.537 106.429 -72.2428 GPRESSURE: 49800500 -275.276 -197.14 -259.291 -104.555 -108.867 80.8216 -126.079 96.6644 -101.767 PRESSAVG: 49800500 -85.3853 -60.2334 -21.314 -60.2334 30.4808 -26.8593 -21.314 -26.8593 -5.30949 GPRESSAVG: 49800500 -85.7491 -61.1246 -22.6881 -59.7928 29.4644 -27.1601 -20.6903 -25.1286 -3.857 TIMING: 49800500 CPU: 103042, 0.00925745/step Wall: 103042, 0.00925745/step, 0.513017 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49800500 1894.6447 10497.6313 6894.1836 91.3232 -81133.7805 623.1419 0.0000 0.0000 24553.9285 -36578.9274 312.0345 -61132.8559 -36401.0636 311.1244 -175.1409 -161.9701 350633.0537 -20.0713 -20.0472 LDB: ============= START OF LOAD BALANCING ============== 103048 LDB: ============== END OF LOAD BALANCING =============== 103048 LDB: =============== DONE WITH MIGRATION ================ 103048 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103049 LDB: Largest compute 3083 load 0.041928 is 12.7% of average load 0.329349 LDB: Average compute 0.011248 is 3.4% of average load 0.329349 LDB: TIME 103049 LOAD: AVG 0.329349 MAX 0.348087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103049 LOAD: AVG 0.329349 MAX 0.348087 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103049 LOAD: AVG 0.329349 MAX 0.346977 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103049 LDB: =============== DONE WITH MIGRATION ================ 103049 Info: useSync: 1 useProxySync: 0 PRESSURE: 49801000 328.969 5.02695 -298.166 5.02695 -150.032 142.3 -298.166 142.3 273.694 GPRESSURE: 49801000 332.994 4.29109 -223.192 -74.4625 -324.929 28.0078 -171.369 58.4669 516.626 PRESSAVG: 49801000 28.4166 -69.6397 11.0635 -69.6397 19.3992 1.46538 11.0635 1.46538 -10.9453 GPRESSAVG: 49801000 29.1151 -67.9649 12.0855 -71.2555 17.8138 1.47051 9.22746 -0.653121 -9.8208 TIMING: 49801000 CPU: 103047, 0.00931965/step Wall: 103047, 0.00931965/step, 0.51517 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49801000 1904.0901 10445.1046 6902.0336 89.0741 -81183.9964 555.5773 0.0000 0.0000 24551.1762 -36736.9404 311.9995 -61288.1167 -36551.8204 311.3651 150.8769 174.8971 348894.4831 12.2902 12.3693 PRESSURE: 49801500 440.626 212.634 -130.339 212.634 155.236 -183.782 -130.339 -183.782 -450.526 GPRESSURE: 49801500 467.313 241.241 -23.7266 149.596 177.658 -51.0481 -122.653 -45.4419 -453.42 PRESSAVG: 49801500 10.0009 -38.2272 -34.9961 -38.2272 -9.23051 -26.7116 -34.9961 -26.7116 0.72456 GPRESSAVG: 49801500 9.75092 -39.357 -36.8098 -35.3379 -8.17172 -27.2912 -34.3662 -26.0881 1.82701 TIMING: 49801500 CPU: 103051, 0.00931415/step Wall: 103051, 0.00931415/step, 0.513572 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49801500 1935.8228 10418.5963 6882.0782 83.4935 -81549.7943 690.0305 0.0000 0.0000 24392.9514 -37146.8216 309.9888 -61539.7730 -36975.0017 311.0375 48.4456 63.8505 349227.2537 0.4983 1.1354 PRESSURE: 49802000 489.062 34.993 -188.481 34.993 -481.748 -6.59457 -188.481 -6.59457 162.132 GPRESSURE: 49802000 341.273 -32.0658 -277.176 107.258 -250.148 -70.0612 -39.8373 148.423 176.096 PRESSAVG: 49802000 54.5256 -1.67878 -50.0963 -1.67878 -25.4767 -27.547 -50.0963 -27.547 23.1625 GPRESSAVG: 49802000 55.5224 0.153505 -49.5064 -3.27928 -25.9083 -28.028 -47.9454 -27.5716 23.7227 TIMING: 49802000 CPU: 103056, 0.00930791/step Wall: 103056, 0.00930791/step, 0.511935 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49802000 1879.2284 10386.3919 6915.1814 80.2003 -81372.6364 714.8764 0.0000 0.0000 24370.6852 -37026.0729 309.7058 -61396.7581 -36848.0488 309.0141 56.4821 89.0740 349867.1617 17.4038 17.7789 PRESSURE: 49802500 -217.562 -606.806 -2.1786 -606.806 -73.0715 211.56 -2.1786 211.56 -4.3776 GPRESSURE: 49802500 -117.419 -459.834 168.212 -493.08 23.7191 218.701 -77.1353 445.675 -116.076 PRESSAVG: 49802500 -30.935 -41.8815 -39.7256 -41.8815 -13.0331 -12.0687 -39.7256 -12.0687 15.6451 GPRESSAVG: 49802500 -31.6581 -42.5833 -39.2132 -42.0203 -13.3508 -9.73265 -41.0018 -12.0183 16.3423 TIMING: 49802500 CPU: 103061, 0.00928446/step Wall: 103061, 0.00928446/step, 0.509356 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49802500 1905.1516 10463.5666 6854.4041 95.6440 -81394.6275 662.6656 0.0000 0.0000 24390.5633 -37022.6324 309.9585 -61413.1956 -36854.9721 310.0949 -98.3370 -69.9253 349919.1815 -9.4410 -9.5555 LDB: ============= START OF LOAD BALANCING ============== 103063 LDB: ============== END OF LOAD BALANCING =============== 103063 LDB: =============== DONE WITH MIGRATION ================ 103063 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103063 LDB: Largest compute 1084 load 0.044007 is 13.4% of average load 0.328624 LDB: Average compute 0.011256 is 3.4% of average load 0.328624 LDB: TIME 103063 LOAD: AVG 0.328624 MAX 0.354371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103063 LOAD: AVG 0.328624 MAX 0.354371 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103063 LOAD: AVG 0.328624 MAX 0.34638 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103064 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103064 PRESSURE: 49803000 367.001 -19.2989 188.133 -19.2989 -170.583 -184.374 188.133 -184.374 337.978 GPRESSURE: 49803000 358.837 12.1012 151.191 -85.0092 -142.707 -57.4587 4.70834 -221.803 346.501 PRESSAVG: 49803000 -33.5695 -38.9174 3.65584 -38.9174 50.6569 -50.4615 3.65584 -50.4615 6.53908 GPRESSAVG: 49803000 -31.8955 -38.7072 1.64938 -38.6857 48.4944 -50.8366 2.99058 -52.894 6.94755 TIMING: 49803000 CPU: 103065, 0.00930373/step Wall: 103065, 0.00930373/step, 0.509121 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49803000 1892.5903 10420.4874 6884.2836 80.4960 -81491.0428 769.1825 0.0000 0.0000 24388.3738 -37055.6293 309.9306 -61444.0030 -36878.9019 310.2397 178.1319 187.5436 350358.1296 7.8755 7.8488 PRESSURE: 49803500 -582.536 -317.788 -175.375 -317.788 -628.68 163.284 -175.375 163.284 109.794 GPRESSURE: 49803500 -600.394 -187.81 -107.223 -194.391 -435.533 195.476 -329.819 179.412 34.9662 PRESSAVG: 49803500 -61.1666 23.6761 0.666361 23.6761 4.00816 -14.8592 0.666361 -14.8592 -19.2292 GPRESSAVG: 49803500 -61.9378 22.1048 1.96228 22.2132 5.23191 -15.2944 -0.310605 -14.2065 -19.1368 TIMING: 49803500 CPU: 103070, 0.00923168/step Wall: 103070, 0.00923168/step, 0.503896 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49803500 1950.2930 10394.4958 6856.4188 93.5550 -81381.1883 616.2901 0.0000 0.0000 24383.2915 -37086.8441 309.8660 -61470.1356 -36907.2336 309.2381 -367.1409 -333.6536 351226.3053 -25.4626 -25.2809 PRESSURE: 49804000 -35.1908 -66.0764 -37.8859 -66.0764 11.9509 229.409 -37.8859 229.409 -113.706 GPRESSURE: 49804000 -108.047 -184.729 -46.1128 -9.23729 72.7161 260.483 -56.836 262.757 -85.976 PRESSAVG: 49804000 -55.5922 -15.3565 -47.0041 -15.3565 71.3868 3.88213 -47.0041 3.88213 -6.51917 GPRESSAVG: 49804000 -57.2429 -16.7269 -47.9121 -15.5649 73.0038 5.25217 -48.4523 4.71096 -7.38264 TIMING: 49804000 CPU: 103075, 0.00922014/step Wall: 103075, 0.00922014/step, 0.501985 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49804000 1917.7995 10537.7982 6866.4014 98.2887 -81280.7754 686.1484 0.0000 0.0000 24460.8865 -36713.4528 310.8521 -61174.3392 -36534.6181 311.0748 -45.6485 -40.4358 350652.5002 3.0918 2.7928 LDB: ============= START OF LOAD BALANCING ============== 103078 LDB: ============== END OF LOAD BALANCING =============== 103078 LDB: =============== DONE WITH MIGRATION ================ 103078 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103078 LDB: Largest compute 3084 load 0.044854 is 13.7% of average load 0.328453 LDB: Average compute 0.011206 is 3.4% of average load 0.328453 LDB: TIME 103078 LOAD: AVG 0.328453 MAX 0.348088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103078 LOAD: AVG 0.328453 MAX 0.348088 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103078 LOAD: AVG 0.328453 MAX 0.346139 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103078 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103078 PRESSURE: 49804500 204.346 41.6676 -47.5606 41.6676 -99.4437 227.653 -47.5606 227.653 62.7366 GPRESSURE: 49804500 222.242 138.62 19.4 141.352 -107.804 125.877 -140.469 142.88 141.549 PRESSAVG: 49804500 -21.552 -94.003 19.4615 -94.003 55.1334 28.6993 19.4615 28.6993 -7.35976 GPRESSAVG: 49804500 -19.2553 -93.5185 18.6036 -93.5803 53.6176 26.6214 20.6592 29.3067 -6.72592 TIMING: 49804500 CPU: 103079, 0.00930941/step Wall: 103079, 0.00930941/step, 0.505553 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49804500 1935.5663 10381.6424 6879.6284 87.7732 -81590.4403 852.4683 0.0000 0.0000 24490.0684 -36963.2933 311.2230 -61453.3617 -36787.8618 311.3421 55.8797 85.3288 350106.0128 8.7405 9.2121 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 14.3053 -77.8143 -1.8474 -77.8143 -178.316 92.4841 -1.8474 92.4841 -434.34 GPRESSURE: 49805000 28.7567 139.328 -30.9864 -56.6134 -277.736 -71.7441 -17.3674 126.024 -286.064 PRESSAVG: 49805000 33.8851 2.70818 -50.5199 2.70818 9.76311 -39.454 -50.5199 -39.454 -10.3521 GPRESSAVG: 49805000 34.9214 2.70104 -52.864 2.36565 10.4912 -37.6621 -51.0377 -40.5539 -12.1664 TIMING: 49805000 CPU: 103084, 0.00937215/step Wall: 103084, 0.00937215/step, 0.507658 hours remaining, 3951.238281 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: 49805000 1883.1905 10412.6007 6855.0431 95.4993 -81213.6386 584.9420 0.0000 0.0000 24415.6420 -36966.7209 310.2772 -61382.3629 -36787.8586 310.7920 -199.4503 -178.3479 351222.8925 11.0987 11.0821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49805000 PRESSURE: 49805500 180.646 -245.88 59.4597 -245.88 639.603 -51.1055 59.4597 -51.1055 33.6994 GPRESSURE: 49805500 128.282 -327.325 23.4325 -32.1892 548.069 -144.695 111.317 -198.949 202.828 PRESSAVG: 49805500 -72.0642 -23.7982 -47.5142 -23.7982 18.4274 3.95245 -47.5142 3.95245 -34.1259 GPRESSAVG: 49805500 -72.0801 -21.9482 -47.2772 -23.5531 18.9034 2.47002 -48.9257 2.52657 -34.1404 TIMING: 49805500 CPU: 103089, 0.00924462/step Wall: 103089, 0.00924462/step, 0.499466 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49805500 1855.0300 10497.3153 6845.9860 113.6214 -81511.5160 743.3517 0.0000 0.0000 24461.3311 -36994.8806 310.8578 -61456.2117 -36810.0084 309.8357 284.6495 293.0595 351332.7643 -29.2542 -29.1057 LDB: ============= START OF LOAD BALANCING ============== 103093 LDB: ============== END OF LOAD BALANCING =============== 103093 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103093 LDB: ============= START OF LOAD BALANCING ============== 103093 LDB: Largest compute 3083 load 0.042572 is 12.9% of average load 0.329141 LDB: Average compute 0.011232 is 3.4% of average load 0.329141 LDB: TIME 103093 LOAD: AVG 0.329141 MAX 0.355493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103093 LOAD: AVG 0.329141 MAX 0.355493 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103093 LOAD: AVG 0.329141 MAX 0.346496 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103093 LDB: =============== DONE WITH MIGRATION ================ 103093 Info: useSync: 1 useProxySync: 0 PRESSURE: 49806000 181.108 -95.5907 69.3688 -95.5907 -163.021 114.953 69.3688 114.953 -63.1485 GPRESSURE: 49806000 157.121 -102.423 274.262 -38.9602 -136.958 -12.1566 -106.872 290.591 -60.0246 PRESSAVG: 49806000 -6.67014 1.5447 -30.5094 1.5447 111.635 7.14865 -30.5094 7.14865 8.67398 GPRESSAVG: 49806000 -6.66098 2.32639 -32.3562 -0.955636 110.382 8.4555 -29.6327 7.29256 7.57959 TIMING: 49806000 CPU: 103093, 0.00930942/step Wall: 103093, 0.00930942/step, 0.501675 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49806000 1882.5992 10435.2180 6893.7893 101.0425 -81294.5862 498.7875 0.0000 0.0000 24374.3654 -37108.7842 309.7526 -61483.1496 -36929.8733 309.8903 -15.0204 -13.2871 349835.4932 37.8798 37.1002 PRESSURE: 49806500 -561.439 80.7522 -157.348 80.7522 -484.732 116.11 -157.348 116.11 -225.062 GPRESSURE: 49806500 -436.478 15.9259 -158.722 110.457 -528.272 87.2934 -42.5782 288.836 -203.257 PRESSAVG: 49806500 -58.5889 -20.9034 -35.4111 -20.9034 35.7231 -32.3474 -35.4111 -32.3474 24.3546 GPRESSAVG: 49806500 -57.2338 -23.8135 -34.6394 -21.2814 35.098 -32.0605 -33.4729 -31.7251 23.9638 TIMING: 49806500 CPU: 103098, 0.00922127/step Wall: 103098, 0.00922127/step, 0.495643 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49806500 1875.4326 10375.2676 6897.3235 86.3042 -81247.5844 556.7285 0.0000 0.0000 24164.9795 -37291.5485 307.0917 -61456.5280 -37119.6961 308.8430 -423.7445 -389.3357 352068.6074 0.4963 0.6094 PRESSURE: 49807000 92.2067 182.828 -220.455 182.828 -196.364 -144.944 -220.455 -144.944 -50.6616 GPRESSURE: 49807000 112.899 128.516 -269.295 129.855 -132.562 -89.939 -208.23 -118.951 -103.464 PRESSAVG: 49807000 -13.6898 -1.97922 8.03775 -1.97922 14.4265 12.9026 8.03775 12.9026 -13.7968 GPRESSAVG: 49807000 -14.0176 -1.09319 8.18508 -2.27292 15.403 13.3041 5.60817 11.7094 -12.9693 TIMING: 49807000 CPU: 103102, 0.00921032/step Wall: 103102, 0.00921033/step, 0.493776 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49807000 1928.1730 10442.9567 6826.5407 84.8795 -81375.4644 627.4280 0.0000 0.0000 24159.2687 -37306.2176 307.0191 -61465.4864 -37129.0393 308.7091 -51.6064 -41.0422 350313.9592 -4.3534 -3.8613 LDB: ============= START OF LOAD BALANCING ============== 103108 LDB: ============== END OF LOAD BALANCING =============== 103108 LDB: =============== DONE WITH MIGRATION ================ 103108 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103108 LDB: Largest compute 3083 load 0.043729 is 13.3% of average load 0.328603 LDB: Average compute 0.011255 is 3.4% of average load 0.328603 LDB: TIME 103108 LOAD: AVG 0.328603 MAX 0.355044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103108 LOAD: AVG 0.328603 MAX 0.355044 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103108 LOAD: AVG 0.328603 MAX 0.345766 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103108 LDB: =============== DONE WITH MIGRATION ================ 103108 Info: useSync: 1 useProxySync: 0 PRESSURE: 49807500 -22.4496 -76.0876 -60.6916 -76.0876 137.362 -124.66 -60.6916 -124.66 428.686 GPRESSURE: 49807500 239.07 -21.5189 -140.282 -88.1255 -24.2749 45.1302 7.77689 -214.672 381.7 PRESSAVG: 49807500 0.84643 38.4416 39.6911 38.4416 74.7438 -14.0243 39.6911 -14.0243 19.4936 GPRESSAVG: 49807500 0.0855334 37.0784 37.8547 40.7755 75.064 -14.3085 41.2451 -12.8524 18.3742 TIMING: 49807500 CPU: 103107, 0.00925851/step Wall: 103107, 0.00925851/step, 0.495073 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49807500 1934.4756 10402.4831 6825.9379 91.4869 -81484.0119 601.3843 0.0000 0.0000 24431.2652 -37196.9789 310.4757 -61628.2441 -37027.2076 309.7579 181.1994 198.8318 349697.8978 31.6946 31.1746 PRESSURE: 49808000 341.243 -75.9966 -113.177 -75.9966 630.452 87.4058 -113.177 87.4058 377.271 GPRESSURE: 49808000 550.601 -56.0374 63.6206 -53.2258 512.813 258.598 -314.439 88.0712 327.025 PRESSAVG: 49808000 -25.8508 -3.30168 6.85195 -3.30168 4.17222 8.83136 6.85195 8.83136 -7.58536 GPRESSAVG: 49808000 -26.5001 -4.21904 6.3739 -3.30763 3.7138 9.02742 7.65945 8.31777 -6.38436 TIMING: 49808000 CPU: 103112, 0.00924517/step Wall: 103112, 0.00924517/step, 0.493076 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49808000 1875.3163 10512.7804 6924.7974 94.3854 -81232.2836 590.9303 0.0000 0.0000 24234.9004 -36999.1734 307.9803 -61234.0738 -36820.5184 309.7821 449.6553 463.4795 347626.6089 -9.7546 -9.7235 PRESSURE: 49808500 50.8625 279.009 530.683 279.009 -8.01841 177.998 530.683 177.998 339.428 GPRESSURE: 49808500 96.7135 203.587 564.421 175.804 199.649 204.756 365.972 171.54 183.765 PRESSAVG: 49808500 -4.6443 -40.6538 -12.2132 -40.6538 -11.8669 -18.9133 -12.2132 -18.9133 21.0009 GPRESSAVG: 49808500 -5.18451 -37.4053 -10.7167 -44.0726 -10.3052 -19.8946 -13.5754 -17.2258 21.5241 TIMING: 49808500 CPU: 103116, 0.0093046/step Wall: 103116, 0.0093046/step, 0.494953 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49808500 1952.6538 10468.9267 6897.8601 89.8932 -81523.7070 680.7463 0.0000 0.0000 24437.5235 -36996.1034 310.5552 -61433.6269 -36817.7692 311.3261 127.4241 160.0427 349578.8205 1.4966 2.0114 LDB: ============= START OF LOAD BALANCING ============== 103122 LDB: ============== END OF LOAD BALANCING =============== 103122 LDB: =============== DONE WITH MIGRATION ================ 103122 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103123 LDB: Largest compute 454 load 0.044335 is 13.4% of average load 0.330256 LDB: Average compute 0.011294 is 3.4% of average load 0.330256 LDB: TIME 103123 LOAD: AVG 0.330256 MAX 0.362635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103123 LOAD: AVG 0.330256 MAX 0.362635 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103123 LOAD: AVG 0.330256 MAX 0.348078 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103123 LDB: =============== DONE WITH MIGRATION ================ 103123 Info: useSync: 1 useProxySync: 0 PRESSURE: 49809000 303.375 291.14 425.928 291.14 157.337 -168.901 425.928 -168.901 -72.1297 GPRESSURE: 49809000 416.002 148.846 438.381 130.086 22.082 -30.8052 527.288 -276.388 -24.8155 PRESSAVG: 49809000 -12.5337 -1.54548 -21.1228 -1.54548 -8.31613 5.59468 -21.1228 5.59468 12.239 GPRESSAVG: 49809000 -11.6582 -2.4546 -21.8297 0.870192 -8.35225 3.42489 -19.4639 4.20637 10.4762 TIMING: 49809000 CPU: 103121, 0.0093283/step Wall: 103121, 0.0093283/step, 0.494918 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49809000 1938.7705 10424.1515 6904.9116 74.9773 -81308.1030 421.2925 0.0000 0.0000 24507.6998 -37036.2998 311.4470 -61543.9997 -36855.8785 310.6701 129.5275 137.7562 347519.1525 -2.8703 -3.1781 PRESSURE: 49809500 -176.823 29.4845 58.6988 29.4845 -51.0045 296.229 58.6988 296.229 448.763 GPRESSURE: 49809500 -80.2182 194.166 73.0509 -123.156 11.8004 255.54 -38.3588 293.11 369.107 PRESSAVG: 49809500 11.5009 11.1587 -25.4863 11.1587 18.879 -10.6528 -25.4863 -10.6528 -23.2907 GPRESSAVG: 49809500 9.39016 12.554 -26.1024 9.38545 20.172 -9.66337 -26.6241 -11.2907 -22.1783 TIMING: 49809500 CPU: 103126, 0.00929178/step Wall: 103126, 0.00929178/step, 0.49169 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49809500 1867.1676 10422.5354 6847.4973 91.7723 -81015.5870 342.1897 0.0000 0.0000 24289.2692 -37155.1553 308.6712 -61444.4245 -36975.4304 310.0384 73.6453 100.2296 349000.0652 2.3630 2.4613 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 303.901 -377.564 -131.719 -377.564 49.2631 59.2532 -131.719 59.2532 101.99 GPRESSURE: 49810000 340.824 -325.172 -18.8941 -401.138 112.156 147.656 83.5772 88.3702 72.4449 PRESSAVG: 49810000 -33.7631 18.2883 -20.9063 18.2883 22.6464 -31.3681 -20.9063 -31.3681 16.8122 GPRESSAVG: 49810000 -31.2491 16.1608 -19.7071 19.2403 23.1092 -30.6049 -20.0472 -30.4389 18.1274 TIMING: 49810000 CPU: 103130, 0.00926849/step Wall: 103130, 0.00926849/step, 0.48917 hours remaining, 3951.238281 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: 49810000 1874.7263 10565.8236 6828.0346 78.7518 -81413.7370 526.6540 0.0000 0.0000 24471.2091 -37068.5375 310.9833 -61539.7466 -36894.9194 310.5263 151.7181 175.1419 349402.3559 1.8985 3.3292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49810000 PRESSURE: 49810500 292.707 345.495 -92.1734 345.495 -107.017 -366.231 -92.1734 -366.231 -90.7347 GPRESSURE: 49810500 275.718 396.68 -87.4138 194.924 -57.3357 -274.35 -19.1406 -316.322 -74.9445 PRESSAVG: 49810500 -61.2204 3.61453 -26.0646 3.61453 64.8815 -14.4769 -26.0646 -14.4769 19.1099 GPRESSAVG: 49810500 -59.7459 4.93087 -27.6905 4.07402 63.9115 -12.6675 -25.8055 -13.1972 17.9978 TIMING: 49810500 CPU: 103135, 0.00930551/step Wall: 103135, 0.00930551/step, 0.489832 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49810500 1934.4386 10395.2673 6883.5602 91.3842 -81414.8217 491.5933 0.0000 0.0000 24300.8529 -37317.7253 308.8184 -61618.5782 -37134.0476 309.9222 31.6517 47.8125 348413.4143 7.5903 7.3878 LDB: ============= START OF LOAD BALANCING ============== 103137 LDB: ============== END OF LOAD BALANCING =============== 103137 LDB: =============== DONE WITH MIGRATION ================ 103137 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103138 LDB: Largest compute 216 load 0.043736 is 13.3% of average load 0.329506 LDB: Average compute 0.011279 is 3.4% of average load 0.329506 LDB: TIME 103138 LOAD: AVG 0.329506 MAX 0.35313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103138 LOAD: AVG 0.329506 MAX 0.35313 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103138 LOAD: AVG 0.329506 MAX 0.347422 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103138 LDB: =============== DONE WITH MIGRATION ================ 103138 Info: useSync: 1 useProxySync: 0 PRESSURE: 49811000 218.846 238.47 9.07011 238.47 626.529 36.599 9.07011 36.599 154.64 GPRESSURE: 49811000 119.313 211.76 -69.756 173.653 583.225 -0.847052 24.3496 -52.078 238.38 PRESSAVG: 49811000 -47.9081 3.1271 29.0769 3.1271 42.725 19.669 29.0769 19.669 29.1055 GPRESSAVG: 49811000 -47.3767 3.44636 30.197 1.5021 42.9756 21.142 27.6665 17.6871 29.7739 TIMING: 49811000 CPU: 103140, 0.00927366/step Wall: 103140, 0.00927366/step, 0.486867 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49811000 1920.3963 10551.6572 6880.8306 88.0006 -81422.5771 590.8006 0.0000 0.0000 24296.4332 -37094.4587 308.7622 -61390.8919 -36928.2916 309.8961 333.3384 313.6393 348696.8542 7.9742 8.4576 PRESSURE: 49811500 -340.535 -54.7565 -62.3376 -54.7565 -110.82 -101.73 -62.3376 -101.73 -349.656 GPRESSURE: 49811500 -411.319 -54.1435 -168.907 111.574 11.1506 -256.797 -73.6526 -190.76 -374.035 PRESSAVG: 49811500 -6.70152 -15.7719 -36.1836 -15.7719 71.7326 -66.0105 -36.1836 -66.0105 -38.9975 GPRESSAVG: 49811500 -8.10995 -14.5696 -36.6749 -16.1951 71.884 -67.8217 -36.4315 -66.6043 -39.52 TIMING: 49811500 CPU: 103144, 0.00926756/step Wall: 103144, 0.00926756/step, 0.48526 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49811500 1956.2648 10571.9498 6931.2223 91.4839 -81251.4503 454.8170 0.0000 0.0000 24270.4368 -36975.2755 308.4319 -61245.7123 -36795.3273 310.8008 -267.0037 -258.0677 349802.9073 8.6779 8.0847 PRESSURE: 49812000 -152.853 -9.03611 -330.624 -9.03611 350.957 194.859 -330.624 194.859 425.096 GPRESSURE: 49812000 -75.9913 -68.1361 -354.245 143.858 385.604 230.801 -247.62 104.936 422.736 PRESSAVG: 49812000 -32.5198 -22.6224 47.6307 -22.6224 31.2529 -44.6539 47.6307 -44.6539 -9.61406 GPRESSAVG: 49812000 -30.6861 -22.8913 46.4923 -22.3435 30.3606 -43.1124 48.6344 -43.48 -10.0859 TIMING: 49812000 CPU: 103149, 0.00931621/step Wall: 103149, 0.00931621/step, 0.486513 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49812000 1966.7924 10459.5580 6868.1417 84.0473 -81382.9777 438.7106 0.0000 0.0000 24323.1529 -37242.5747 309.1018 -61565.7276 -37072.0165 309.7431 207.7333 244.1162 349582.5575 -3.6270 -3.4705 LDB: ============= START OF LOAD BALANCING ============== 103152 LDB: ============== END OF LOAD BALANCING =============== 103152 LDB: =============== DONE WITH MIGRATION ================ 103152 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103153 LDB: Largest compute 3083 load 0.042718 is 13.0% of average load 0.328971 LDB: Average compute 0.011253 is 3.4% of average load 0.328971 LDB: TIME 103153 LOAD: AVG 0.328971 MAX 0.359327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103153 LOAD: AVG 0.328971 MAX 0.359327 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103153 LOAD: AVG 0.328971 MAX 0.346665 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103153 LDB: =============== DONE WITH MIGRATION ================ 103153 Info: useSync: 1 useProxySync: 0 PRESSURE: 49812500 130.849 -209.949 191.165 -209.949 120.915 5.97944 191.165 5.97944 -27.779 GPRESSURE: 49812500 112.028 -211.295 59.4904 -116.065 120.932 206.307 70.5628 13.5371 64.3384 PRESSAVG: 49812500 41.5765 -53.5696 23.9016 -53.5696 21.0347 38.3327 23.9016 38.3327 5.7027 GPRESSAVG: 49812500 41.8308 -53.4201 21.9337 -53.743 20.545 37.3119 26.2356 39.8112 7.05403 TIMING: 49812500 CPU: 103153, 0.00930657/step Wall: 103153, 0.00930657/step, 0.484717 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49812500 1912.8135 10339.1744 6859.8640 87.5598 -81396.6311 611.3778 0.0000 0.0000 24449.3983 -37136.4433 310.7061 -61585.8417 -36963.6214 309.6995 74.6619 99.0994 350622.2441 22.7713 23.1433 PRESSURE: 49813000 419.533 130.095 -123.091 130.095 854.583 -160.308 -123.091 -160.308 495.722 GPRESSURE: 49813000 358.416 227.692 -195.653 110.702 902.432 -177.098 -275.906 -25.0158 534.038 PRESSAVG: 49813000 -4.73262 -5.83442 19.2384 -5.83442 -54.2766 -10.2777 19.2384 -10.2777 27.2127 GPRESSAVG: 49813000 -5.88888 -5.00205 19.6042 -5.8537 -53.9817 -9.6524 18.7512 -7.46562 26.7941 TIMING: 49813000 CPU: 103158, 0.00923946/step Wall: 103158, 0.00923946/step, 0.479939 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49813000 1861.4092 10449.6620 6856.0405 81.5905 -81785.5328 920.7217 0.0000 0.0000 24289.8661 -37326.2428 308.6788 -61616.1090 -37145.6884 308.7452 589.9458 598.2956 348682.9677 -10.5989 -11.0255 PRESSURE: 49813500 -205.227 191.589 -134.735 191.589 138.033 334.012 -134.735 334.012 -39.449 GPRESSURE: 49813500 -19.7429 269.84 -185.883 169.8 171.627 383.258 -116.264 360.628 -208.517 PRESSAVG: 49813500 -4.34635 -10.5197 -50.1547 -10.5197 -9.49106 75.6085 -50.1547 75.6085 -6.34576 GPRESSAVG: 49813500 -3.28401 -10.7722 -48.0083 -12.1381 -9.62431 76.6513 -45.0219 75.5475 -7.24383 TIMING: 49813500 CPU: 103163, 0.00931377/step Wall: 103163, 0.00931377/step, 0.482505 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49813500 1871.8614 10460.8485 6873.8599 91.4308 -81559.3100 541.7931 0.0000 0.0000 24490.8668 -37228.6494 311.2331 -61719.5161 -37058.5961 309.4414 -35.5474 -18.8777 350032.0485 -6.7277 -6.7174 LDB: ============= START OF LOAD BALANCING ============== 103167 LDB: ============== END OF LOAD BALANCING =============== 103167 LDB: =============== DONE WITH MIGRATION ================ 103167 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103167 LDB: Largest compute 3083 load 0.045620 is 13.8% of average load 0.329676 LDB: Average compute 0.011252 is 3.4% of average load 0.329676 LDB: TIME 103167 LOAD: AVG 0.329676 MAX 0.357457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103167 LOAD: AVG 0.329676 MAX 0.357457 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103167 LOAD: AVG 0.329676 MAX 0.34748 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103167 LDB: =============== DONE WITH MIGRATION ================ 103167 Info: useSync: 1 useProxySync: 0 PRESSURE: 49814000 150.466 -30.1255 -130.859 -30.1255 26.4346 118.993 -130.859 118.993 -360.16 GPRESSURE: 49814000 108.078 76.0802 -98.3156 -56.2518 38.0632 14.0761 54.3539 30.4322 -246.085 PRESSAVG: 49814000 27.4444 -29.256 -13.1741 -29.256 -13.2429 0.416208 -13.1741 0.416208 -1.66501 GPRESSAVG: 49814000 27.0436 -29.3041 -13.1323 -28.6386 -14.6297 1.87602 -11.69 2.61074 -0.533935 TIMING: 49814000 CPU: 103167, 0.00933695/step Wall: 103167, 0.00933695/step, 0.482409 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49814000 1873.5490 10488.2726 6810.4607 89.2428 -81738.7921 688.5051 0.0000 0.0000 24308.0912 -37480.6707 308.9104 -61788.7619 -37309.0972 309.1632 -61.0864 -33.3144 350785.8638 4.1788 3.9600 PRESSURE: 49814500 -13.1503 94.3571 23.3176 94.3571 156.207 -100.866 23.3176 -100.866 250.249 GPRESSURE: 49814500 69.9896 86.7752 -6.93841 -103.245 214.016 -105.163 18.0031 -74.1762 119.84 PRESSAVG: 49814500 17.4021 10.6375 -23.1185 10.6375 -48.7235 -21.1223 -23.1185 -21.1223 15.6869 GPRESSAVG: 49814500 17.3253 9.39462 -22.8581 9.40223 -48.6851 -20.7926 -24.9563 -21.7216 14.5053 TIMING: 49814500 CPU: 103172, 0.00918728/step Wall: 103172, 0.00918728/step, 0.4734 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49814500 1893.0810 10403.5288 6876.5570 91.6389 -81497.5945 667.1535 0.0000 0.0000 24374.4562 -37191.1792 309.7538 -61565.6354 -37016.3893 308.8063 131.1020 134.6154 349938.3384 -5.2115 -5.6182 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 352.482 1.93475 262.159 1.93475 494.662 -358.497 262.159 -358.497 257.948 GPRESSURE: 49815000 356.287 -41.8171 158.526 5.2341 471.011 -316.922 591.537 -341.117 355.658 PRESSAVG: 49815000 -30.487 -9.71842 -27.882 -9.71842 26.9186 -27.0748 -27.882 -27.0748 -37.1685 GPRESSAVG: 49815000 -30.8572 -8.07818 -27.3773 -10.7906 24.9016 -28.4757 -27.2918 -26.4911 -35.7799 TIMING: 49815000 CPU: 103177, 0.00929185/step Wall: 103177, 0.00929185/step, 0.477498 hours remaining, 3951.238281 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: 49815000 1855.9155 10468.3201 6887.8906 98.8729 -81684.4711 687.0815 0.0000 0.0000 24267.6792 -37418.7113 308.3968 -61686.3905 -37240.7927 308.8404 368.3639 394.3187 349645.2422 -13.5790 -13.9118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49815000 LDB: ============= START OF LOAD BALANCING ============== 103182 LDB: ============== END OF LOAD BALANCING =============== 103182 LDB: =============== DONE WITH MIGRATION ================ 103182 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103182 LDB: Largest compute 3083 load 0.044810 is 13.6% of average load 0.328341 LDB: Average compute 0.011255 is 3.4% of average load 0.328341 LDB: TIME 103182 LOAD: AVG 0.328341 MAX 0.354619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103182 LOAD: AVG 0.328341 MAX 0.354619 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103182 LOAD: AVG 0.328341 MAX 0.345704 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103182 LDB: =============== DONE WITH MIGRATION ================ 103182 Info: useSync: 1 useProxySync: 0 PRESSURE: 49815500 14.4628 -356.886 -223.387 -356.886 7.98516 262.148 -223.387 262.148 -128.693 GPRESSURE: 49815500 -154.488 -333.998 -218.202 -246.838 267.196 190.43 -274.172 161.527 -90.9009 PRESSAVG: 49815500 21.1143 50.0723 50.5353 50.0723 -16.5765 -22.6421 50.5353 -22.6421 11.2674 GPRESSAVG: 49815500 18.6326 49.4443 50.9245 51.5389 -16.2543 -22.5163 51.1127 -23.0375 10.0116 TIMING: 49815500 CPU: 103181, 0.00933045/step Wall: 103181, 0.00933045/step, 0.478185 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49815500 1889.3798 10497.0991 6909.3687 97.6529 -81468.8852 602.2321 0.0000 0.0000 24140.3230 -37332.8296 306.7784 -61473.1526 -37162.4270 308.9088 -35.4151 7.2691 349100.4260 5.2684 4.1300 PRESSURE: 49816000 -209.513 34.9936 281.414 34.9936 -396.651 41.6174 281.414 41.6174 -151.671 GPRESSURE: 49816000 -208.716 107.887 47.0807 -9.19128 -326.525 -118.467 299.066 -33.6416 -194.812 PRESSAVG: 49816000 -3.92948 -44.8024 16.454 -44.8024 -32.3009 -10.8937 16.454 -10.8937 -16.8566 GPRESSAVG: 49816000 -2.39845 -43.3918 15.2096 -45.6726 -33.9872 -12.4081 16.7462 -11.6533 -16.5937 TIMING: 49816000 CPU: 103186, 0.00922218/step Wall: 103186, 0.00922218/step, 0.471356 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49816000 1887.2030 10509.4720 6874.8306 107.9505 -81507.5856 618.0440 0.0000 0.0000 24447.4033 -37062.6823 310.6808 -61510.0856 -36878.3635 309.5335 -252.6117 -243.3508 350800.4061 -17.6957 -17.6598 PRESSURE: 49816500 -388.624 93.6398 40.5432 93.6398 -233.283 210.25 40.5432 210.25 -336.352 GPRESSURE: 49816500 -280.453 -149.202 87.1152 125.269 -129.478 227.433 -79.4392 66.2905 -491.277 PRESSAVG: 49816500 30.5708 19.9604 -0.0227783 19.9604 24.4404 -23.9751 -0.0227783 -23.9751 21.2642 GPRESSAVG: 49816500 29.3103 17.9672 -0.443456 19.9137 23.5148 -25.1548 -1.37561 -25.142 20.4343 TIMING: 49816500 CPU: 103191, 0.00923097/step Wall: 103191, 0.00923097/step, 0.470523 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49816500 1949.8694 10376.3406 6896.4529 102.6980 -81374.7932 550.8497 0.0000 0.0000 24347.2091 -37151.3735 309.4075 -61498.5826 -36975.8849 309.3371 -319.4198 -300.4027 351076.6635 25.4251 24.4198 LDB: ============= START OF LOAD BALANCING ============== 103197 LDB: ============== END OF LOAD BALANCING =============== 103197 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103197 LDB: ============= START OF LOAD BALANCING ============== 103197 LDB: Largest compute 216 load 0.045357 is 13.7% of average load 0.330030 LDB: Average compute 0.011277 is 3.4% of average load 0.330030 LDB: TIME 103197 LOAD: AVG 0.33003 MAX 0.35957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103197 LOAD: AVG 0.33003 MAX 0.35957 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103197 LOAD: AVG 0.33003 MAX 0.347652 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103197 LDB: =============== DONE WITH MIGRATION ================ 103197 Info: useSync: 1 useProxySync: 0 PRESSURE: 49817000 156.707 32.6058 -348.303 32.6058 -301.111 -295.841 -348.303 -295.841 -228.826 GPRESSURE: 49817000 108.481 89.9696 -317.625 -143.914 -313.623 -324.188 -429.617 -22.9736 -171.056 PRESSAVG: 49817000 49.336 10.8507 -28.0024 10.8507 -31.0397 35.318 -28.0024 35.318 -13.3205 GPRESSAVG: 49817000 49.5957 11.3759 -26.4284 9.91486 -31.5001 36.1543 -27.6227 37.1042 -13.7699 TIMING: 49817000 CPU: 103195, 0.00926304/step Wall: 103195, 0.00926304/step, 0.470871 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49817000 1909.3840 10512.3776 6944.8375 100.4896 -81074.4938 240.1744 0.0000 0.0000 24463.9691 -36903.2616 310.8913 -61367.2307 -36732.8842 310.3310 -124.4100 -125.3992 348874.6474 1.6586 1.4419 PRESSURE: 49817500 -282.627 66.6934 129.718 66.6934 -491.455 55.1387 129.718 55.1387 -42.917 GPRESSURE: 49817500 -330.102 37.6317 159.015 121.172 -279.662 272.662 134.625 -40.0313 -94.8387 PRESSAVG: 49817500 63.1926 9.30956 40.0768 9.30956 -4.63688 41.2726 40.0768 41.2726 19.6891 GPRESSAVG: 49817500 61.8961 7.16723 41.5167 7.8476 -3.54035 43.9712 41.4769 39.0597 19.025 TIMING: 49817500 CPU: 103200, 0.0092838/step Wall: 103200, 0.0092838/step, 0.470637 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49817500 1939.2126 10419.0237 6854.3193 98.2596 -81566.6420 569.4439 0.0000 0.0000 24530.6110 -37155.7717 311.7382 -61686.3828 -36980.2024 310.9236 -272.3329 -234.8675 349467.4509 26.0816 25.7936 PRESSURE: 49818000 -353.959 -233.178 417.844 -233.178 -289.324 56.4781 417.844 56.4781 -130.587 GPRESSURE: 49818000 -374.179 -330.445 269.708 -185.717 -219.861 5.03381 222.193 77.8208 -211.34 PRESSAVG: 49818000 67.3252 -26.0758 42.9597 -26.0758 -14.3981 -3.1808 42.9597 -3.1808 27.4836 GPRESSAVG: 49818000 66.2675 -27.1172 41.5181 -25.5555 -13.2214 -3.79975 43.863 -1.90612 27.6702 TIMING: 49818000 CPU: 103204, 0.00926142/step Wall: 103204, 0.00926141/step, 0.468216 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49818000 1919.8003 10547.5326 6940.9551 92.3650 -81415.7346 504.6722 0.0000 0.0000 24250.5143 -37159.8951 308.1787 -61410.4094 -36983.6781 311.3221 -257.9567 -268.4602 351333.2112 26.8036 26.9054 PRESSURE: 49818500 -327.597 377.428 -18.9249 377.428 -507.411 -254.381 -18.9249 -254.381 581.8 GPRESSURE: 49818500 -160.86 181.487 -20.5079 372.052 -449.826 -366.973 158.72 2.71919 435.013 PRESSAVG: 49818500 43.7676 -25.2022 -1.34382 -25.2022 -20.329 -21.5266 -1.34382 -21.5266 10.3809 GPRESSAVG: 49818500 42.3484 -25.2081 -0.24506 -24.7111 -18.5923 -22.1281 -3.12527 -20.4732 9.40627 TIMING: 49818500 CPU: 103209, 0.00927235/step Wall: 103209, 0.00927235/step, 0.467481 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49818500 1901.5224 10485.5690 6910.4987 93.9180 -81262.5838 446.7734 0.0000 0.0000 24464.9289 -36959.3733 310.9035 -61424.3022 -36792.0623 310.2701 -84.4027 -58.5578 349797.0259 11.2732 11.0541 LDB: ============= START OF LOAD BALANCING ============== 103212 LDB: ============== END OF LOAD BALANCING =============== 103212 LDB: =============== DONE WITH MIGRATION ================ 103212 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103212 LDB: Largest compute 3083 load 0.047538 is 14.5% of average load 0.327626 LDB: Average compute 0.011231 is 3.4% of average load 0.327626 LDB: TIME 103212 LOAD: AVG 0.327626 MAX 0.348353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103212 LOAD: AVG 0.327626 MAX 0.348353 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103212 LOAD: AVG 0.327626 MAX 0.345255 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103212 LDB: =============== DONE WITH MIGRATION ================ 103212 Info: useSync: 1 useProxySync: 0 PRESSURE: 49819000 223.004 118.642 402.237 118.642 -403.804 -62.7311 402.237 -62.7311 5.51447 GPRESSURE: 49819000 275.225 7.11752 270.668 159.541 -403.115 -138.234 432.062 167.347 -22.4963 PRESSAVG: 49819000 -0.635704 55.6307 11.6112 55.6307 -32.9401 -33.6198 11.6112 -33.6198 25.2882 GPRESSAVG: 49819000 -0.912631 57.0274 11.3191 58.1976 -31.5638 -33.4456 11.1639 -32.4604 26.3562 TIMING: 49819000 CPU: 103214, 0.00924243/step Wall: 103214, 0.00924243/step, 0.464689 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49819000 1921.1791 10430.3956 6874.9641 76.6815 -81218.4355 479.7679 0.0000 0.0000 24571.0595 -36864.3877 312.2522 -61435.4473 -36684.2455 311.0906 -58.4286 -50.1288 349908.6962 -2.7625 -2.0401 PRESSURE: 49819500 -242.062 -358.614 -191.891 -358.614 -497.358 -312.618 -191.891 -312.618 -739.861 GPRESSURE: 49819500 -219.048 -221.432 -264.614 -210.627 -389.852 -282.257 -180.512 -210.607 -812.775 PRESSAVG: 49819500 7.10658 -10.0182 -38.1857 -10.0182 12.448 54.5352 -38.1857 54.5352 -21.9022 GPRESSAVG: 49819500 5.75219 -10.5124 -38.3888 -10.3474 12.2975 54.5353 -39.2452 53.6453 -21.7244 TIMING: 49819500 CPU: 103218, 0.00920884/step Wall: 103218, 0.00920884/step, 0.461721 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49819500 1959.3061 10565.4670 6883.0024 85.9352 -81290.6551 446.5796 0.0000 0.0000 24388.5377 -36961.8272 309.9327 -61350.3649 -36784.3674 310.6401 -493.0934 -473.8914 351215.5835 -0.7826 -1.2249 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 9.22143 141.627 -370.131 141.627 137.953 107.299 -370.131 107.299 -411.657 GPRESSURE: 49820000 92.5653 -2.74576 -260.39 -112.102 208.709 106.247 -208.011 75.8441 -493.52 PRESSAVG: 49820000 3.30315 -27.8123 31.1612 -27.8123 -22.1479 -4.48999 31.1612 -4.48999 10.6831 GPRESSAVG: 49820000 1.47836 -27.0081 32.6088 -27.2478 -21.5803 -5.27218 31.0036 -5.76804 10.9021 TIMING: 49820000 CPU: 103223, 0.00922712/step Wall: 103223, 0.00922712/step, 0.461356 hours remaining, 3951.238281 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: 49820000 1927.1767 10415.6191 6887.3120 92.1182 -81222.3906 651.3897 0.0000 0.0000 24491.6021 -36757.1729 311.2425 -61248.7750 -36575.0166 311.0491 -88.1609 -64.0817 349864.8868 -2.7206 -3.0666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49820000 LDB: ============= START OF LOAD BALANCING ============== 103226 LDB: ============== END OF LOAD BALANCING =============== 103226 LDB: =============== DONE WITH MIGRATION ================ 103226 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103227 LDB: Largest compute 3083 load 0.043659 is 13.3% of average load 0.327950 LDB: Average compute 0.011216 is 3.4% of average load 0.327950 LDB: TIME 103227 LOAD: AVG 0.32795 MAX 0.354235 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103227 LOAD: AVG 0.32795 MAX 0.354235 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103227 LOAD: AVG 0.32795 MAX 0.345397 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103227 LDB: =============== DONE WITH MIGRATION ================ 103227 Info: useSync: 1 useProxySync: 0 PRESSURE: 49820500 -522.107 -79.0894 -211.999 -79.0894 -854.067 -5.19448 -211.999 -5.19448 306.643 GPRESSURE: 49820500 -378.156 -113.507 -90.5894 65.5833 -766.986 41.7446 -184.309 30.3579 83.8668 PRESSAVG: 49820500 55.3353 59.2347 -36.5605 59.2347 -29.9535 -11.45 -36.5605 -11.45 -1.29869 GPRESSAVG: 49820500 57.0196 54.9814 -35.0594 58.3609 -28.137 -11.018 -36.89 -10.5185 -3.34761 TIMING: 49820500 CPU: 103228, 0.00930631/step Wall: 103228, 0.00930631/step, 0.464023 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49820500 1996.2448 10396.9763 6913.4296 87.9788 -81388.4121 494.2961 0.0000 0.0000 24596.3926 -36903.0938 312.5742 -61499.4865 -36731.5601 312.4434 -356.5104 -353.7582 349882.5670 8.0277 8.5117 PRESSURE: 49821000 -274.652 176.893 143.943 176.893 685.64 168.628 143.943 168.628 -186.178 GPRESSURE: 49821000 -244.125 184.95 140.656 335.222 599.994 62.0813 117.367 136.049 -85.0378 PRESSAVG: 49821000 31.8959 -13.9087 35.9237 -13.9087 -25.7435 -37.2983 35.9237 -37.2983 22.8327 GPRESSAVG: 49821000 31.6517 -12.6888 37.5682 -14.7134 -25.8706 -37.2656 34.0656 -37.929 22.255 TIMING: 49821000 CPU: 103232, 0.00925162/step Wall: 103232, 0.00925162/step, 0.460011 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49821000 1916.5481 10386.1677 6871.8385 94.8286 -81547.4465 838.8916 0.0000 0.0000 24387.7787 -37051.3933 309.9231 -61439.1720 -36873.3018 310.8487 74.9366 90.2771 351226.7223 9.6617 9.3454 PRESSURE: 49821500 -192.919 140.267 24.4156 140.267 -231.373 -360.453 24.4156 -360.453 -225.34 GPRESSURE: 49821500 -67.0661 271.942 -4.91793 -73.8111 -257.235 -415.758 60.0227 -285.729 -255.387 PRESSAVG: 49821500 38.2892 22.8039 13.9809 22.8039 -20.3557 29.9525 13.9809 29.9525 -36.9428 GPRESSAVG: 49821500 39.3411 22.1793 14.6841 22.2942 -19.3478 31.7796 13.7267 30.3504 -35.6412 TIMING: 49821500 CPU: 103237, 0.00925113/step Wall: 103237, 0.00925113/step, 0.458702 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49821500 1895.0083 10368.6089 6883.1275 92.4026 -81336.6378 684.3845 0.0000 0.0000 24431.1266 -36981.9793 310.4739 -61413.1060 -36801.3506 309.7269 -216.5439 -193.2295 350906.3433 -6.3364 -5.2160 LDB: ============= START OF LOAD BALANCING ============== 103241 LDB: ============== END OF LOAD BALANCING =============== 103241 LDB: =============== DONE WITH MIGRATION ================ 103241 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103241 LDB: Largest compute 3083 load 0.044659 is 13.6% of average load 0.328447 LDB: Average compute 0.011246 is 3.4% of average load 0.328447 LDB: TIME 103241 LOAD: AVG 0.328447 MAX 0.352001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103241 LOAD: AVG 0.328447 MAX 0.352001 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103241 LOAD: AVG 0.328447 MAX 0.345964 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103241 LDB: =============== DONE WITH MIGRATION ================ 103242 Info: useSync: 1 useProxySync: 0 PRESSURE: 49822000 134.878 110.66 -169.089 110.66 -200.585 608.775 -169.089 608.775 -408.404 GPRESSURE: 49822000 183.06 94.6977 -60.5301 160.831 -120.2 692.97 -143.079 351.873 -473.32 PRESSAVG: 49822000 69.0568 11.7791 4.27725 11.7791 -36.4666 39.9559 4.27725 39.9559 -4.61367 GPRESSAVG: 49822000 70.1763 12.4894 4.56582 11.0581 -35.9842 39.1322 4.20435 40.2046 -3.50913 TIMING: 49822000 CPU: 103241, 0.00924762/step Wall: 103241, 0.00924762/step, 0.457244 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49822000 1888.4436 10410.6776 6887.4705 85.3572 -81520.9172 657.9970 0.0000 0.0000 24479.9776 -37110.9938 311.0947 -61590.9713 -36927.0834 310.7027 -158.0370 -136.8202 350204.0487 9.3255 10.2277 PRESSURE: 49822500 -489.223 -327.734 -220.487 -327.734 -263.527 -63.7915 -220.487 -63.7915 145.385 GPRESSURE: 49822500 -442.56 -276.473 -273.956 -206.112 -266.348 -75.2329 -355.851 -83.5423 127.737 PRESSAVG: 49822500 20.326 -30.5091 12.4099 -30.5091 -53.6118 -21.1462 12.4099 -21.1462 17.9945 GPRESSAVG: 49822500 20.4931 -29.7999 13.589 -31.9591 -53.8153 -19.2302 13.2214 -19.5198 18.886 TIMING: 49822500 CPU: 103246, 0.00924796/step Wall: 103246, 0.00924796/step, 0.455976 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49822500 1972.1671 10426.9436 6924.6083 83.7639 -81284.2625 526.8718 0.0000 0.0000 24449.2094 -36900.6983 310.7037 -61349.9077 -36715.6487 310.8933 -202.4548 -193.7238 349800.9890 -5.0971 -4.8120 PRESSURE: 49823000 156.083 249.872 17.9503 249.872 305.454 -122.948 17.9503 -122.948 427.299 GPRESSURE: 49823000 269.89 255.26 47.303 -1.82782 424.866 -130.296 -1.17952 -298.504 265.054 PRESSAVG: 49823000 25.0112 -33.4529 -81.8286 -33.4529 -84.3856 -2.16892 -81.8286 -2.16892 4.52379 GPRESSAVG: 49823000 23.7872 -31.6712 -81.8571 -34.7091 -83.2995 -2.89701 -80.9784 -2.76345 5.77191 TIMING: 49823000 CPU: 103251, 0.00923252/step Wall: 103251, 0.00923251/step, 0.453932 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49823000 1883.6556 10525.8117 6914.4199 95.4154 -81663.9978 722.6797 0.0000 0.0000 24462.9355 -37059.0799 310.8782 -61522.0155 -36883.2222 311.4274 296.2788 319.9368 348362.1853 -18.2835 -17.9135 LDB: ============= START OF LOAD BALANCING ============== 103256 LDB: ============== END OF LOAD BALANCING =============== 103256 LDB: =============== DONE WITH MIGRATION ================ 103256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103256 LDB: Largest compute 3083 load 0.043749 is 13.2% of average load 0.330333 LDB: Average compute 0.011291 is 3.4% of average load 0.330333 LDB: TIME 103256 LOAD: AVG 0.330333 MAX 0.359504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103256 LOAD: AVG 0.330333 MAX 0.359504 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103256 LOAD: AVG 0.330333 MAX 0.34817 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103256 LDB: =============== DONE WITH MIGRATION ================ 103256 Info: useSync: 1 useProxySync: 0 PRESSURE: 49823500 -36.2913 31.4633 -84.0556 31.4633 150.887 -86.2269 -84.0556 -86.2269 -607.93 GPRESSURE: 49823500 23.4065 8.86975 -3.48224 91.276 138.095 -11.7777 -117.501 -39.6935 -550.927 PRESSAVG: 49823500 -17.5463 44.091 44.6665 44.091 -7.58456 15.6479 44.6665 15.6479 -16.8363 GPRESSAVG: 49823500 -17.0242 40.9701 43.921 43.3987 -6.03894 16.6709 44.1707 17.1317 -16.9356 TIMING: 49823500 CPU: 103255, 0.00928831/step Wall: 103255, 0.00928831/step, 0.455385 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49823500 1923.9841 10353.8606 6960.6902 84.6435 -81265.6112 508.3379 0.0000 0.0000 24327.2785 -37106.8165 309.1542 -61434.0950 -36935.4503 310.2092 -164.4446 -129.8085 350123.7292 -13.9891 -13.3329 PRESSURE: 49824000 42.4573 -67.6097 79.662 -67.6097 -415.637 -260.13 79.662 -260.13 -93.7879 GPRESSURE: 49824000 28.3193 -37.7885 102.981 100.543 -355.299 -271.892 -33.799 -179.703 -68.056 PRESSAVG: 49824000 3.39261 -3.92881 -5.66405 -3.92881 -29.0115 -27.0067 -5.66405 -27.0067 -15.4957 GPRESSAVG: 49824000 2.99762 -2.549 -8.39635 -1.72314 -27.6933 -28.4011 -4.62613 -28.7984 -15.491 TIMING: 49824000 CPU: 103260, 0.00924358/step Wall: 103260, 0.00924359/step, 0.451909 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49824000 1927.8349 10456.4243 6924.3354 84.3183 -81461.1501 518.9669 0.0000 0.0000 24378.8860 -37170.3843 309.8101 -61549.2703 -36979.2166 310.3455 -155.6560 -131.6784 349688.8945 -13.7048 -13.3956 PRESSURE: 49824500 -325.586 -267.66 160.34 -267.66 69.0525 32.1927 160.34 32.1927 -516.284 GPRESSURE: 49824500 -282.177 -165.59 48.4907 -97.9791 -83.679 148.595 68.8942 -17.5715 -350.626 PRESSAVG: 49824500 18.5261 2.27045 -30.8014 2.27045 -8.96708 2.249 -30.8014 2.249 -11.3702 GPRESSAVG: 49824500 18.7368 2.41449 -30.2439 -1.12153 -9.96391 1.45207 -30.1753 1.22604 -11.1718 TIMING: 49824500 CPU: 103265, 0.00936333/step Wall: 103265, 0.00936333/step, 0.456462 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49824500 1902.8121 10611.4414 6874.3236 96.4882 -81817.7665 776.8349 0.0000 0.0000 24269.4372 -37286.4291 308.4192 -61555.8663 -37109.8547 310.2776 -257.6056 -238.8273 350639.0940 -0.6037 -0.7996 LDB: ============= START OF LOAD BALANCING ============== 103271 LDB: ============== END OF LOAD BALANCING =============== 103271 LDB: =============== DONE WITH MIGRATION ================ 103271 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103271 LDB: Largest compute 454 load 0.045301 is 13.7% of average load 0.330186 LDB: Average compute 0.011282 is 3.4% of average load 0.330186 LDB: TIME 103271 LOAD: AVG 0.330186 MAX 0.356473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103271 LOAD: AVG 0.330186 MAX 0.356473 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103271 LOAD: AVG 0.330186 MAX 0.347385 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103271 LDB: =============== DONE WITH MIGRATION ================ 103271 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49825000 WRITING COORDINATES TO RESTART FILE AT STEP 49825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49825000 212.788 38.6762 -181.287 38.6762 271.04 -167.293 -181.287 -167.293 41.1937 GPRESSURE: 49825000 220.071 58.6747 -129.776 22.624 276.922 -132.769 -120.026 -32.4194 45.097 PRESSAVG: 49825000 -30.6583 18.8578 55.3014 18.8578 68.1656 -11.5178 55.3014 -11.5178 18.9623 GPRESSAVG: 49825000 -29.9508 17.1585 54.1403 20.3296 68.3298 -12.5598 56.7422 -10.1289 18.9996 TIMING: 49825000 CPU: 103269, 0.00941146/step Wall: 103269, 0.00941146/step, 0.457502 hours remaining, 3951.238281 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: 49825000 1858.8300 10409.0528 6892.4260 74.1061 -81233.8450 407.3833 0.0000 0.0000 24458.4121 -37133.6348 310.8207 -61592.0469 -36948.5023 308.9273 175.0074 180.6967 349958.3735 18.8232 19.1262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49825000 PRESSURE: 49825500 -34.7575 -93.0446 294.126 -93.0446 -398.592 -65.1054 294.126 -65.1054 -185.032 GPRESSURE: 49825500 -67.5219 102.254 353.388 -147.252 -187.108 -96.577 171.147 96.2936 -308.815 PRESSAVG: 49825500 19.103 -10.122 14.0657 -10.122 -18.4655 -3.20529 14.0657 -3.20529 30.7002 GPRESSAVG: 49825500 19.1977 -10.7267 11.7158 -11.5203 -18.9873 -5.4032 13.7512 -0.991808 29.5124 TIMING: 49825500 CPU: 103274, 0.00924464/step Wall: 103274, 0.00924464/step, 0.448108 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49825500 1916.0838 10443.3520 6910.3180 93.8108 -81711.2728 784.1125 0.0000 0.0000 24258.7246 -37304.8711 308.2830 -61563.5958 -37132.3910 309.7868 -206.1271 -187.8150 350700.3131 10.4459 9.9076 PRESSURE: 49826000 -14.6334 95.9882 271.147 95.9882 49.1216 6.52794 271.147 6.52794 454.336 GPRESSURE: 49826000 54.2776 -6.64131 260.907 181.941 65.1791 20.5085 320.573 74.3548 384.036 PRESSAVG: 49826000 -3.99564 51.9168 -19.7731 51.9168 -16.1679 -43.6615 -19.7731 -43.6615 -5.58385 GPRESSAVG: 49826000 -5.3787 54.0618 -16.1148 52.7353 -15.2094 -42.1034 -21.1094 -48.1686 -6.04619 TIMING: 49826000 CPU: 103279, 0.00925871/step Wall: 103279, 0.00925871/step, 0.447504 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49826000 1901.2008 10509.3237 6858.6081 77.5781 -81233.6801 528.8923 0.0000 0.0000 24292.7371 -37065.3400 308.7153 -61358.0772 -36886.8460 309.4966 162.9415 167.8310 350918.4411 -8.5825 -8.8781 PRESSURE: 49826500 151.307 150.511 -29.0619 150.511 468.055 7.58781 -29.0619 7.58781 -62.6882 GPRESSURE: 49826500 256.243 7.08202 -78.7796 319.822 510.777 87.5992 -54.5344 28.8553 -146.438 PRESSAVG: 49826500 18.1045 13.231 41.6313 13.231 -61.0878 -19.0233 41.6313 -19.0233 6.65263 GPRESSAVG: 49826500 18.2522 10.5846 42.1 13.8905 -59.6491 -19.2028 39.2465 -18.5687 4.54286 TIMING: 49826500 CPU: 103283, 0.00922214/step Wall: 103283, 0.00922214/step, 0.444456 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49826500 1862.2604 10412.6657 6937.4953 91.8788 -81081.3408 488.3170 0.0000 0.0000 24391.9896 -36896.7338 309.9766 -61288.7234 -36728.2303 310.6390 185.5580 206.8610 350918.4659 -12.1102 -12.2847 LDB: ============= START OF LOAD BALANCING ============== 103286 LDB: ============== END OF LOAD BALANCING =============== 103286 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103286 LDB: ============= START OF LOAD BALANCING ============== 103286 LDB: Largest compute 3084 load 0.044152 is 13.4% of average load 0.328778 LDB: Average compute 0.011263 is 3.4% of average load 0.328778 LDB: TIME 103286 LOAD: AVG 0.328778 MAX 0.359552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103286 LOAD: AVG 0.328778 MAX 0.359552 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103286 LOAD: AVG 0.328778 MAX 0.346551 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103286 LDB: =============== DONE WITH MIGRATION ================ 103286 Info: useSync: 1 useProxySync: 0 PRESSURE: 49827000 -18.1851 258.656 426.881 258.656 551.582 -45.5751 426.881 -45.5751 752.867 GPRESSURE: 49827000 122.679 379.779 426.569 120.077 540.494 -61.8235 224.97 -139.906 733.701 PRESSAVG: 49827000 -19.9823 2.87662 36.2814 2.87662 -37.8882 -27.2675 36.2814 -27.2675 -20.4367 GPRESSAVG: 49827000 -20.8393 5.17755 33.7961 1.77029 -39.8367 -27.1061 36.4703 -27.5714 -17.6462 TIMING: 49827000 CPU: 103288, 0.00923568/step Wall: 103288, 0.00923568/step, 0.443826 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49827000 1932.3442 10413.2582 6907.4500 91.8095 -81139.9309 593.9353 0.0000 0.0000 24209.4763 -36991.6575 307.6572 -61201.1338 -36820.5792 309.7425 428.7545 465.6246 350564.9164 -26.1024 -26.1074 PRESSURE: 49827500 -16.4031 -16.6113 70.9451 -16.6113 -311.673 -257.524 70.9451 -257.524 14.1253 GPRESSURE: 49827500 80.8208 42.3788 -40.513 -110.151 -348.444 67.3308 -18.4713 -247.848 -32.1464 PRESSAVG: 49827500 26.7302 -2.97881 28.9862 -2.97881 9.9418 -32.959 28.9862 -32.959 -20.057 GPRESSAVG: 49827500 24.3332 -3.79793 29.9864 -1.87485 10.667 -34.334 29.3386 -32.5403 -20.7731 TIMING: 49827500 CPU: 103292, 0.00921728/step Wall: 103292, 0.00921728/step, 0.441661 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49827500 1849.5018 10423.3051 6920.1496 75.3919 -81532.7564 423.7761 0.0000 0.0000 24430.3039 -37410.3280 310.4635 -61840.6319 -37234.6594 308.7228 -104.6504 -99.9233 350855.5449 5.5384 4.7424 PRESSURE: 49828000 867.772 186.101 111.186 186.101 483.508 2.60836 111.186 2.60836 331.095 GPRESSURE: 49828000 893.317 238.326 171.076 154.966 473.179 -133.537 114.063 227.705 348.502 PRESSAVG: 49828000 -1.853 -51.6322 -18.845 -51.6322 20.5805 -15.4793 -18.845 -15.4793 5.35782 GPRESSAVG: 49828000 -2.48314 -48.918 -17.9828 -49.6927 20.5028 -13.8438 -18.4456 -13.8284 3.5237 TIMING: 49828000 CPU: 103297, 0.00923526/step Wall: 103297, 0.00923526/step, 0.44124 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49828000 1891.2350 10432.6366 6924.5906 96.2495 -81771.1795 862.8564 0.0000 0.0000 24390.3754 -37173.2359 309.9561 -61563.6113 -36995.4839 309.0454 560.7918 571.6660 348269.9172 8.0284 7.1811 LDB: ============= START OF LOAD BALANCING ============== 103300 LDB: ============== END OF LOAD BALANCING =============== 103300 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103300 LDB: ============= START OF LOAD BALANCING ============== 103301 LDB: Largest compute 216 load 0.042949 is 13.0% of average load 0.330335 LDB: Average compute 0.011264 is 3.4% of average load 0.330335 LDB: TIME 103301 LOAD: AVG 0.330335 MAX 0.359599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103301 LOAD: AVG 0.330335 MAX 0.359599 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103301 LOAD: AVG 0.330335 MAX 0.34748 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103301 LDB: =============== DONE WITH MIGRATION ================ 103301 Info: useSync: 1 useProxySync: 0 PRESSURE: 49828500 312.786 -554 272.461 -554 470.289 311.545 272.461 311.545 572.533 GPRESSURE: 49828500 314.414 -457.462 193.926 -686.716 492.38 479.425 294.257 303.62 612.91 PRESSAVG: 49828500 -21.2217 -45.731 35.0533 -45.731 66.3283 -30.8912 35.0533 -30.8912 10.5046 GPRESSAVG: 49828500 -21.5073 -46.0156 35.0692 -47.1375 65.0223 -29.0726 34.1913 -30.7539 11.6361 TIMING: 49828500 CPU: 103302, 0.00921691/step Wall: 103302, 0.00921692/step, 0.439084 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49828500 1907.1977 10418.6445 6910.3432 80.4971 -81883.2653 789.3619 0.0000 0.0000 24444.2449 -37332.9760 310.6406 -61777.2209 -37156.9897 310.4280 451.8692 473.2346 348543.1347 18.5370 18.3837 PRESSURE: 49829000 -347.778 165.804 -49.1169 165.804 -595.733 240.527 -49.1169 240.527 -1220.36 GPRESSURE: 49829000 -385.063 121.787 7.25615 35.6815 -575.264 294.331 -7.39468 252.553 -1178.76 PRESSAVG: 49829000 2.03859 -47.8203 23.4614 -47.8203 -15.1341 7.98277 23.4614 7.98277 25.7821 GPRESSAVG: 49829000 2.60017 -47.3293 23.256 -47.586 -14.5943 7.82697 22.1777 8.66024 25.4584 TIMING: 49829000 CPU: 103306, 0.00927485/step Wall: 103306, 0.00927485/step, 0.440555 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49829000 1976.2272 10398.8603 6886.9177 96.7059 -81465.8705 543.6345 0.0000 0.0000 24402.4949 -37161.0301 310.1101 -61563.5250 -36981.4567 310.5134 -721.2912 -713.0297 349113.7355 4.2289 4.4881 PRESSURE: 49829500 438.884 -77.5124 90.8952 -77.5124 -53.2026 262.679 90.8952 262.679 206.862 GPRESSURE: 49829500 383.62 -212.378 215.68 -142.077 16.412 183.512 249.746 202.425 267.796 PRESSAVG: 49829500 -46.2433 -43.7106 6.56909 -43.7106 -0.530215 4.96998 6.56909 4.96998 12.6154 GPRESSAVG: 49829500 -47.5947 -41.3303 7.47264 -43.9866 2.47027 5.46337 7.6432 4.7577 13.1786 TIMING: 49829500 CPU: 103311, 0.00924584/step Wall: 103311, 0.00924584/step, 0.437893 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49829500 1915.7471 10443.5433 6902.5578 89.5259 -81497.5496 521.1095 0.0000 0.0000 24433.1961 -37191.8699 310.5002 -61625.0660 -37018.6648 309.9222 197.5147 222.6095 349143.7620 -11.3860 -10.6486 LDB: ============= START OF LOAD BALANCING ============== 103315 LDB: ============== END OF LOAD BALANCING =============== 103315 LDB: =============== DONE WITH MIGRATION ================ 103315 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103316 LDB: Largest compute 3083 load 0.042639 is 12.9% of average load 0.329680 LDB: Average compute 0.011235 is 3.4% of average load 0.329680 LDB: TIME 103316 LOAD: AVG 0.32968 MAX 0.356976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103316 LOAD: AVG 0.32968 MAX 0.356976 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103316 LOAD: AVG 0.32968 MAX 0.345549 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103316 LDB: =============== DONE WITH MIGRATION ================ 103316 Info: useSync: 1 useProxySync: 0 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 -95.6502 -332.724 -178.68 -332.724 -271.852 -446.842 -178.68 -446.842 -244.599 GPRESSURE: 49830000 -189.601 -273.267 -189.275 -387.563 -138.941 -274.561 -110.63 -515.984 -266.743 PRESSAVG: 49830000 -7.29245 10.3227 6.56836 10.3227 -34.481 36.7897 6.56836 36.7897 -1.19801 GPRESSAVG: 49830000 -4.98029 7.40096 7.85402 10.1164 -36.0409 35.4239 6.72911 34.4585 -0.296189 TIMING: 49830000 CPU: 103316, 0.00926922/step Wall: 103316, 0.00926921/step, 0.437713 hours remaining, 3951.238281 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: 49830000 1899.1241 10408.9669 6944.4829 102.7789 -81661.1747 761.2400 0.0000 0.0000 24441.2273 -37103.3546 310.6023 -61544.5818 -36930.5869 310.2827 -204.0337 -198.4285 350302.0933 -14.3238 -13.7725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49830000 PRESSURE: 49830500 -39.398 195.032 348.854 195.032 341.947 -43.1601 348.854 -43.1601 -324.089 GPRESSURE: 49830500 -14.1725 215.325 415.479 189.311 323.244 -11.0997 180.302 -55.1242 -277.43 PRESSAVG: 49830500 -28.5819 6.2858 66.7792 6.2858 37.6307 20.8533 66.7792 20.8533 5.67622 GPRESSAVG: 49830500 -30.8004 5.7567 65.0779 5.37668 38.2572 20.8784 66.5152 22.982 5.6525 TIMING: 49830500 CPU: 103320, 0.00934391/step Wall: 103320, 0.00934391/step, 0.439943 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49830500 1934.6410 10495.4849 6924.2519 84.1968 -81607.5968 678.5336 0.0000 0.0000 24354.6226 -37135.8659 309.5017 -61490.4885 -36965.2120 310.0708 -7.1801 10.5470 349833.7622 4.9084 4.3698 PRESSURE: 49831000 -738.56 143.026 228.13 143.026 331.755 41.1239 228.13 41.1239 271.389 GPRESSURE: 49831000 -578.713 136.45 148.837 26.3146 368.585 7.77872 458.093 167.707 72.3626 PRESSAVG: 49831000 39.7266 -3.60688 84.7508 -3.60688 -62.2243 17.1119 84.7508 17.1119 -1.32725 GPRESSAVG: 49831000 41.0272 -4.209 84.3478 -1.91881 -62.1993 18.2214 85.2691 16.0746 -0.37114 TIMING: 49831000 CPU: 103325, 0.00920893/step Wall: 103325, 0.00920893/step, 0.432308 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49831000 1968.5693 10542.9543 6919.6683 105.4859 -81362.7212 500.8004 0.0000 0.0000 24412.1428 -36913.1001 310.2327 -61325.2429 -36735.5071 310.3660 -45.1390 -45.9218 350226.9264 -7.9416 -7.1811 LDB: ============= START OF LOAD BALANCING ============== 103330 LDB: ============== END OF LOAD BALANCING =============== 103330 LDB: =============== DONE WITH MIGRATION ================ 103330 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103330 LDB: Largest compute 3084 load 0.043404 is 13.2% of average load 0.328629 LDB: Average compute 0.011262 is 3.4% of average load 0.328629 LDB: TIME 103330 LOAD: AVG 0.328629 MAX 0.351324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103330 LOAD: AVG 0.328629 MAX 0.351324 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103330 LOAD: AVG 0.328629 MAX 0.346282 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103330 LDB: =============== DONE WITH MIGRATION ================ 103330 Info: useSync: 1 useProxySync: 0 PRESSURE: 49831500 -58.7927 -391.94 163.396 -391.94 -376.578 44.3443 163.396 44.3443 127.931 GPRESSURE: 49831500 142.946 -373.904 128.859 -399.523 -433.924 105.645 280.559 174.815 79.9672 PRESSAVG: 49831500 -21.1085 12.1181 54.3027 12.1181 48.0123 -49.8332 54.3027 -49.8332 -11.764 GPRESSAVG: 49831500 -21.2072 11.8304 53.7999 12.3509 48.3809 -48.5943 53.3093 -50.3358 -10.2191 TIMING: 49831500 CPU: 103329, 0.00921645/step Wall: 103329, 0.00921645/step, 0.431381 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49831500 1868.2752 10514.5889 6898.3857 97.9079 -81576.9590 609.7690 0.0000 0.0000 24394.2653 -37193.7671 310.0055 -61588.0324 -37013.4055 310.6078 -102.4800 -70.3370 350315.6192 5.0466 5.6515 PRESSURE: 49832000 725.09 -295.252 338.122 -295.252 192.978 -178.062 338.122 -178.062 -29.8538 GPRESSURE: 49832000 765.734 -339.351 332.693 -151.232 225.712 -114.853 328.108 -78.8515 -13.0413 PRESSAVG: 49832000 -53.5869 -31.3761 -2.45345 -31.3761 69.0298 -37.9472 -2.45345 -37.9472 17.4262 GPRESSAVG: 49832000 -53.226 -33.0411 -0.965535 -29.6961 70.1169 -39.8424 -1.84575 -35.8104 18.5044 TIMING: 49832000 CPU: 103334, 0.00922613/step Wall: 103334, 0.00922613/step, 0.430553 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49832000 1910.8916 10520.9068 6887.0164 85.5025 -81457.4054 610.1463 0.0000 0.0000 24291.7723 -37151.1696 308.7030 -61442.9418 -36972.8051 310.7216 296.0715 326.1349 349581.1052 10.9563 11.7984 PRESSURE: 49832500 -171.805 154.036 245.922 154.036 -312.157 5.19728 245.922 5.19728 -102.994 GPRESSURE: 49832500 -134.131 125.894 358.175 168.792 -338.953 -182.763 184.074 121.399 -106.666 PRESSAVG: 49832500 2.11113 -29.4986 0.445441 -29.4986 4.26266 33.0236 0.445441 33.0236 -25.9207 GPRESSAVG: 49832500 1.78432 -29.5634 0.460882 -29.8526 3.9527 33.7773 1.68327 33.2065 -24.8699 TIMING: 49832500 CPU: 103339, 0.00924178/step Wall: 103339, 0.00924178/step, 0.43 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49832500 1890.7949 10504.7736 6986.3934 89.8143 -81415.3495 496.9451 0.0000 0.0000 24321.8470 -37124.7811 309.0852 -61446.6281 -36949.6472 309.9097 -195.6518 -193.2503 350394.1522 -6.5156 -6.3776 LDB: ============= START OF LOAD BALANCING ============== 103345 LDB: ============== END OF LOAD BALANCING =============== 103345 LDB: =============== DONE WITH MIGRATION ================ 103345 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103345 LDB: Largest compute 3084 load 0.045322 is 13.8% of average load 0.327927 LDB: Average compute 0.011201 is 3.4% of average load 0.327927 LDB: TIME 103345 LOAD: AVG 0.327927 MAX 0.361689 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103345 LOAD: AVG 0.327927 MAX 0.361689 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103345 LOAD: AVG 0.327927 MAX 0.344925 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103345 LDB: =============== DONE WITH MIGRATION ================ 103345 Info: useSync: 1 useProxySync: 0 PRESSURE: 49833000 -238.108 -50.0887 -16.0483 -50.0887 73.4313 113.499 -16.0483 113.499 -457.148 GPRESSURE: 49833000 -188.869 81.2791 -20.3968 116.889 65.8155 131.781 44.2672 237.006 -487.718 PRESSAVG: 49833000 4.96453 -1.87926 28.8161 -1.87926 13.6444 31.0281 28.8161 31.0281 2.24006 GPRESSAVG: 49833000 4.53088 -0.920025 28.2596 -0.767498 14.7598 31.2765 29.4043 31.8973 0.595837 TIMING: 49833000 CPU: 103343, 0.00936144/step Wall: 103343, 0.00936144/step, 0.434267 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49833000 1923.8340 10486.4796 6917.1730 88.5919 -81573.9402 613.5351 0.0000 0.0000 24392.7809 -37151.5458 309.9866 -61544.3267 -36984.0993 310.0976 -207.2747 -203.5907 351324.1359 6.9497 6.6288 PRESSURE: 49833500 547.267 -319.452 -163.36 -319.452 231.764 -62.0573 -163.36 -62.0573 243.222 GPRESSURE: 49833500 672.273 -301.188 -75.017 -400.37 162.887 -17.8422 -141.694 -7.33063 233.531 PRESSAVG: 49833500 3.66807 -19.7536 33.165 -19.7536 6.46409 0.491395 33.165 0.491395 -11.5324 GPRESSAVG: 49833500 2.99294 -17.828 33.6711 -18.5648 7.50417 3.25368 31.8109 -2.76583 -10.3057 TIMING: 49833500 CPU: 103348, 0.00923414/step Wall: 103348, 0.00923414/step, 0.427079 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49833500 1882.6504 10499.7827 6924.2293 86.3628 -81326.8008 597.6998 0.0000 0.0000 24671.5858 -36664.4899 313.5297 -61336.0757 -36482.2084 311.5226 340.7509 356.2305 351797.1744 -0.4668 0.0638 PRESSURE: 49834000 -164.783 -195.99 336.719 -195.99 -336.006 69.762 336.719 69.762 245.337 GPRESSURE: 49834000 -102.971 -164.323 431.856 -143.86 -246.717 139.644 124.062 226.309 192.236 PRESSAVG: 49834000 13.527 -20.9379 10.6146 -20.9379 -34.6289 -6.83247 10.6146 -6.83247 12.5589 GPRESSAVG: 49834000 14.1952 -19.657 13.2807 -19.4268 -37.5042 -7.82081 11.1701 -6.85897 12.2552 TIMING: 49834000 CPU: 103353, 0.00920701/step Wall: 103353, 0.00920701/step, 0.424545 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49834000 1862.1378 10413.8687 6951.8229 85.8375 -81246.1912 544.9030 0.0000 0.0000 24500.5270 -36887.0942 311.3559 -61387.6213 -36699.8391 311.7016 -85.1502 -52.4841 352102.9330 -2.8477 -3.6846 PRESSURE: 49834500 -307.198 79.1296 -49.5033 79.1296 -808.734 -313.221 -49.5033 -313.221 -289.934 GPRESSURE: 49834500 -206.271 -41.9496 84.546 80.4646 -877.142 -395.27 92.8185 -237.596 -277.617 PRESSAVG: 49834500 39.9551 0.163747 -10.0938 0.163747 -55.1223 24.8599 -10.0938 24.8599 27.5085 GPRESSAVG: 49834500 40.5634 0.900561 -12.7543 -0.859187 -55.2476 23.519 -8.8706 25.4714 26.9231 TIMING: 49834500 CPU: 103357, 0.00925603/step Wall: 103357, 0.00925603/step, 0.42552 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49834500 1931.6019 10502.6867 6904.2828 85.1856 -81021.0900 248.7412 0.0000 0.0000 24567.4056 -36781.1861 312.2058 -61348.5917 -36604.8025 311.6601 -468.6220 -453.6766 350950.9787 4.1137 4.0796 LDB: ============= START OF LOAD BALANCING ============== 103360 LDB: ============== END OF LOAD BALANCING =============== 103360 LDB: =============== DONE WITH MIGRATION ================ 103360 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103360 LDB: Largest compute 216 load 0.042210 is 12.8% of average load 0.328582 LDB: Average compute 0.011229 is 3.4% of average load 0.328582 LDB: TIME 103360 LOAD: AVG 0.328582 MAX 0.350457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103360 LOAD: AVG 0.328582 MAX 0.350457 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103360 LOAD: AVG 0.328582 MAX 0.34609 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103360 LDB: =============== DONE WITH MIGRATION ================ 103360 Info: useSync: 1 useProxySync: 0 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 264.122 268.921 -64.934 268.921 -56.2058 185.112 -64.934 185.112 -308.808 GPRESSURE: 49835000 254.201 363.251 66.9339 131.549 -78.1743 91.4947 -88.095 53.7348 -198.356 PRESSAVG: 49835000 3.35455 -8.18333 -15.3186 -8.18333 21.6423 22.8303 -15.3186 22.8303 -19.2802 GPRESSAVG: 49835000 1.02495 -6.71923 -15.2939 -9.5742 22.6246 22.6119 -12.9888 22.5289 -18.9113 TIMING: 49835000 CPU: 103362, 0.00933163/step Wall: 103362, 0.00933163/step, 0.4277 hours remaining, 3951.238281 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: 49835000 1935.2600 10363.7223 6921.0761 83.9235 -81186.0309 421.2049 0.0000 0.0000 24306.6070 -37154.2372 308.8915 -61460.8442 -36982.0705 311.5432 -33.6307 -7.4430 348718.3725 1.9056 1.5794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49835000 PRESSURE: 49835500 -49.2098 175.674 -13.6744 175.674 240.413 11.1713 -13.6744 11.1713 600.651 GPRESSURE: 49835500 102.969 267.162 98.3096 64.9241 340.465 122.258 -57.5191 40.1826 424.793 PRESSAVG: 49835500 7.36439 37.2362 51.6078 37.2362 -7.42937 -21.3264 51.6078 -21.3264 27.1521 GPRESSAVG: 49835500 6.97687 38.5457 51.07 36.897 -6.51917 -20.706 50.6473 -22.6187 25.586 TIMING: 49835500 CPU: 103366, 0.00927473/step Wall: 103366, 0.00927473/step, 0.423803 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49835500 1900.0365 10425.5342 6871.1821 77.3113 -81338.0268 496.4385 0.0000 0.0000 24531.1298 -37036.3943 311.7448 -61567.5241 -36855.3610 309.5490 263.9513 289.4091 349682.6031 9.0290 8.6812 PRESSURE: 49836000 394.446 -120.108 34.2918 -120.108 382.807 35.8243 34.2918 35.8243 -216.106 GPRESSURE: 49836000 443.201 -79.1742 38.4837 -9.36303 363.239 218.065 20.8952 106.573 -195.739 PRESSAVG: 49836000 24.4591 -17.3041 -82.8625 -17.3041 -2.08296 -41.205 -82.8625 -41.205 -37.4739 GPRESSAVG: 49836000 23.9639 -17.4275 -84.6325 -16.3612 -3.29545 -43.4704 -84.181 -38.5882 -37.4971 TIMING: 49836000 CPU: 103371, 0.00932073/step Wall: 103371, 0.00932074/step, 0.424611 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49836000 1903.7332 10320.3600 6917.4157 87.8002 -81411.6756 715.0711 0.0000 0.0000 24488.9982 -36978.2972 311.2094 -61467.2954 -36805.9181 310.8532 187.0492 203.5671 350083.6730 -5.0326 -5.6095 LDB: ============= START OF LOAD BALANCING ============== 103375 LDB: ============== END OF LOAD BALANCING =============== 103375 LDB: =============== DONE WITH MIGRATION ================ 103375 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103375 LDB: Largest compute 3083 load 0.044342 is 13.5% of average load 0.329066 LDB: Average compute 0.011233 is 3.4% of average load 0.329066 LDB: TIME 103375 LOAD: AVG 0.329066 MAX 0.352295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103375 LOAD: AVG 0.329066 MAX 0.352295 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103375 LOAD: AVG 0.329066 MAX 0.346545 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103375 LDB: =============== DONE WITH MIGRATION ================ 103375 Info: useSync: 1 useProxySync: 0 PRESSURE: 49836500 -228.75 -94.2521 15.3157 -94.2521 -335.081 -26.1644 15.3157 -26.1644 100.591 GPRESSURE: 49836500 -275.73 -34.0542 56.5897 -205.691 -253.422 -150.032 -172.689 4.5803 89.144 PRESSAVG: 49836500 -7.84643 -24.438 -5.34087 -24.438 8.97241 -40.3755 -5.34087 -40.3755 -10.7966 GPRESSAVG: 49836500 -7.48729 -25.114 -5.19356 -24.3682 7.13748 -39.6808 -3.96274 -42.7439 -10.0134 TIMING: 49836500 CPU: 103376, 0.00932007/step Wall: 103376, 0.00932007/step, 0.423286 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49836500 1900.1447 10478.6182 6985.4690 89.4892 -81255.6893 407.4563 0.0000 0.0000 24438.9583 -36955.5536 310.5735 -61394.5119 -36762.0739 311.1485 -154.4132 -146.6691 350370.9399 -3.2235 -3.4544 PRESSURE: 49837000 -125.118 155.424 193.891 155.424 -41.5517 154.43 193.891 154.43 -317.266 GPRESSURE: 49837000 -71.603 175.783 97.919 94.9479 -14.7291 80.4966 -4.66941 187.105 -300.865 PRESSAVG: 49837000 7.63924 -22.135 37.2374 -22.135 -28.9577 12.8902 37.2374 12.8902 37.4967 GPRESSAVG: 49837000 7.29518 -21.4793 36.8348 -23.1166 -28.6549 11.7462 38.2627 13.661 36.9311 TIMING: 49837000 CPU: 103380, 0.00932438/step Wall: 103380, 0.00932438/step, 0.422187 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49837000 1942.1617 10466.3733 6902.3216 86.9359 -81595.4573 651.3766 0.0000 0.0000 24556.3842 -36989.9040 312.0657 -61546.2882 -36812.5067 310.1895 -161.3120 -129.0659 349780.0517 5.3928 5.1905 PRESSURE: 49837500 -273.805 -83.4875 121.205 -83.4875 57.0058 -85.7284 121.205 -85.7284 -439.462 GPRESSURE: 49837500 -236.037 -177.226 125.785 -38.961 26.9239 -83.9603 259.097 -28.9282 -357.976 PRESSAVG: 49837500 19.8427 25.2122 3.67393 25.2122 -12.2769 -48.7425 3.67393 -48.7425 -23.1579 GPRESSAVG: 49837500 17.3164 23.6892 4.60513 26.3555 -12.2011 -47.8189 5.01411 -49.3758 -22.9721 TIMING: 49837500 CPU: 103385, 0.00927501/step Wall: 103385, 0.00927501/step, 0.418664 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49837500 1961.9670 10431.7963 6897.9731 86.3306 -81543.0034 603.3197 0.0000 0.0000 24333.4666 -37228.1501 309.2329 -61561.6167 -37044.1429 310.0371 -218.7537 -189.0297 350692.4475 -5.1974 -5.9523 LDB: ============= START OF LOAD BALANCING ============== 103389 LDB: ============== END OF LOAD BALANCING =============== 103389 LDB: =============== DONE WITH MIGRATION ================ 103389 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103390 LDB: Largest compute 216 load 0.042728 is 12.9% of average load 0.330008 LDB: Average compute 0.011250 is 3.4% of average load 0.330008 LDB: TIME 103390 LOAD: AVG 0.330008 MAX 0.356478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103390 LOAD: AVG 0.330008 MAX 0.356478 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103390 LOAD: AVG 0.330008 MAX 0.347407 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103390 LDB: =============== DONE WITH MIGRATION ================ 103390 Info: useSync: 1 useProxySync: 0 PRESSURE: 49838000 447.159 -376.876 -414.466 -376.876 -263.333 112.05 -414.466 112.05 -177.663 GPRESSURE: 49838000 367.316 -401.653 -205.878 -219.949 -199.232 -49.6836 -217.141 169.102 -145.946 PRESSAVG: 49838000 12.6151 -34.6998 -10.7511 -34.6998 -23.2977 -17.4726 -10.7511 -17.4726 5.84596 GPRESSAVG: 49838000 10.8824 -34.5261 -10.9851 -35.3096 -23.8059 -19.2296 -11.14 -16.134 6.15765 TIMING: 49838000 CPU: 103390, 0.00933123/step Wall: 103390, 0.00933123/step, 0.419905 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49838000 1892.2158 10534.7753 6878.1793 93.2268 -81644.0346 641.8517 0.0000 0.0000 24405.3674 -37198.4183 310.1466 -61603.7857 -37019.7659 310.0369 2.0545 7.3796 351376.1341 -1.6122 -2.2553 PRESSURE: 49838500 -1.70712 -71.2877 -183.069 -71.2877 -133.59 -85.3718 -183.069 -85.3718 -350.135 GPRESSURE: 49838500 -70.8714 70.0236 -234.46 41.0554 -22.4022 -12.4727 -151.011 -108.462 -374.225 PRESSAVG: 49838500 19.3216 27.0325 26.8938 27.0325 13.9825 -32.7415 26.8938 -32.7415 8.51959 GPRESSAVG: 49838500 18.3948 26.7325 25.6001 28.7101 14.186 -31.2335 26.0745 -34.0343 8.53569 TIMING: 49838500 CPU: 103394, 0.00929685/step Wall: 103394, 0.00929685/step, 0.417067 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49838500 1937.1344 10492.9521 6961.3954 80.4066 -81332.0257 435.8944 0.0000 0.0000 24228.9883 -37195.2545 307.9051 -61424.2428 -37023.7800 309.8434 -161.8106 -155.8328 350572.7949 13.9412 13.7055 PRESSURE: 49839000 -315.994 171.321 -68.533 171.321 16.0509 -365.449 -68.533 -365.449 103.351 GPRESSURE: 49839000 -287.398 119.892 -68.6689 288.595 140.604 -294.038 -202.087 -305.507 70.5788 PRESSAVG: 49839000 1.2933 28.342 40.4547 28.342 46.7909 -37.9401 40.4547 -37.9401 16.5691 GPRESSAVG: 49839000 2.23367 27.9661 40.0441 27.0337 48.5962 -38.7724 41.3005 -37.1734 16.345 TIMING: 49839000 CPU: 103399, 0.00929781/step Wall: 103399, 0.00929781/step, 0.415819 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49839000 1902.6431 10336.4687 6872.4237 82.5336 -81263.7935 448.1609 0.0000 0.0000 24557.7582 -37063.8052 312.0832 -61621.5634 -36875.7976 309.7668 -65.5308 -25.4052 349507.5986 21.5511 22.3916 LDB: ============= START OF LOAD BALANCING ============== 103404 LDB: ============== END OF LOAD BALANCING =============== 103404 LDB: =============== DONE WITH MIGRATION ================ 103404 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103405 LDB: Largest compute 3084 load 0.045676 is 13.9% of average load 0.328583 LDB: Average compute 0.011260 is 3.4% of average load 0.328583 LDB: TIME 103405 LOAD: AVG 0.328583 MAX 0.351561 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103405 LOAD: AVG 0.328583 MAX 0.351561 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103405 LOAD: AVG 0.328583 MAX 0.346409 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103405 LDB: =============== DONE WITH MIGRATION ================ 103405 Info: useSync: 1 useProxySync: 0 PRESSURE: 49839500 -198.505 252.23 -43.6019 252.23 -30.3397 -245.688 -43.6019 -245.688 -732.104 GPRESSURE: 49839500 -69.2081 217.9 121.676 329.544 -63.0967 -248.55 61.9767 -113.55 -706.05 PRESSAVG: 49839500 8.83479 20.1609 -52.4067 20.1609 -23.1521 -49.1234 -52.4067 -49.1234 1.68556 GPRESSAVG: 49839500 10.3111 20.1769 -52.9495 19.7842 -21.0995 -46.4715 -52.8132 -50.2993 2.05086 TIMING: 49839500 CPU: 103404, 0.00926339/step Wall: 103404, 0.00926339/step, 0.412993 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49839500 1998.5206 10335.7881 6876.7357 92.4876 -81510.6110 715.5599 0.0000 0.0000 24522.4893 -36969.0299 311.6350 -61491.5191 -36794.8043 310.2326 -320.3162 -279.4516 349391.6575 -4.2106 -2.9125 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 -183.647 387.505 183.226 387.505 309.481 111.105 183.226 111.105 164.542 GPRESSURE: 49840000 -274.626 228.108 238.552 435.527 422.34 -7.82475 160.057 66.7011 162.969 PRESSAVG: 49840000 33.336 18.338 50.2025 18.338 19.3063 -3.21633 50.2025 -3.21633 4.76316 GPRESSAVG: 49840000 32.3142 17.0239 48.6729 16.7891 21.2755 -3.52051 50.9279 -2.1581 3.42922 TIMING: 49840000 CPU: 103408, 0.00937397/step Wall: 103408, 0.00937396/step, 0.416621 hours remaining, 3951.238281 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: 49840000 1888.1426 10576.1888 6960.8016 92.1107 -81150.7666 521.6903 0.0000 0.0000 24510.0331 -36601.7997 311.4767 -61111.8327 -36427.1258 312.3256 96.7919 103.5612 350179.6262 19.1352 19.0063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49840000 PRESSURE: 49840500 -237.76 -278.127 197.327 -278.127 295.161 -239.103 197.327 -239.103 -163.129 GPRESSURE: 49840500 -225.177 -304.924 337.436 -132.073 220.579 -220.194 1.08655 -117.878 -58.5443 PRESSAVG: 49840500 18.1874 -18.736 41.0898 -18.736 46.1056 -20.0635 41.0898 -20.0635 -5.08376 GPRESSAVG: 49840500 18.9589 -18.2354 41.0715 -16.4429 43.9161 -19.2595 39.3793 -20.6913 -5.5817 TIMING: 49840500 CPU: 103413, 0.00933039/step Wall: 103413, 0.0093304/step, 0.413388 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49840500 1900.2568 10527.1288 6875.3210 89.3706 -81414.3492 739.1341 0.0000 0.0000 24688.2666 -36594.8713 313.7417 -61283.1379 -36414.2445 312.5580 -35.2429 -21.0477 350258.4430 19.7364 19.0978 LDB: ============= START OF LOAD BALANCING ============== 103419 LDB: ============== END OF LOAD BALANCING =============== 103419 LDB: =============== DONE WITH MIGRATION ================ 103419 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103420 LDB: Largest compute 282 load 0.045445 is 13.8% of average load 0.328160 LDB: Average compute 0.011214 is 3.4% of average load 0.328160 LDB: TIME 103420 LOAD: AVG 0.32816 MAX 0.356198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103420 LOAD: AVG 0.32816 MAX 0.356198 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103420 LOAD: AVG 0.32816 MAX 0.345375 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103420 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103420 PRESSURE: 49841000 -619.871 165.953 -118.93 165.953 -6.11758 76.7304 -118.93 76.7304 -188.736 GPRESSURE: 49841000 -759.331 65.2355 -298.387 86.1437 138.337 -60.8082 -152.943 182.123 -106.546 PRESSAVG: 49841000 41.1667 13.5707 16.5671 13.5707 20.3117 10.0971 16.5671 10.0971 -4.35741 GPRESSAVG: 49841000 39.8781 15.8202 16.9998 9.97987 21.4104 10.9039 14.9935 10.9521 -3.87716 TIMING: 49841000 CPU: 103418, 0.00937322/step Wall: 103418, 0.00937322/step, 0.413984 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49841000 1855.5718 10512.3360 6912.1096 76.6215 -81003.6738 505.9286 0.0000 0.0000 24336.1107 -36804.9956 309.2665 -61141.1063 -36624.9547 311.6820 -271.5748 -242.5132 350974.5726 19.0403 19.1371 PRESSURE: 49841500 -171.019 -137.411 48.2547 -137.411 380.898 -86.8688 48.2547 -86.8688 -335.92 GPRESSURE: 49841500 -95.5898 -176.357 75.9331 -205.077 327.155 -111.868 135.574 -34.0807 -298.464 PRESSAVG: 49841500 35.7174 38.1866 -16.315 38.1866 -58.3687 53.5004 -16.315 53.5004 45.2795 GPRESSAVG: 49841500 36.0081 40.3505 -14.596 39.1862 -59.1077 53.2866 -16.9762 54.9485 44.2867 TIMING: 49841500 CPU: 103422, 0.00927869/step Wall: 103422, 0.00927869/step, 0.40852 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49841500 1934.7630 10516.7296 6847.3136 82.3031 -81406.8837 387.6611 0.0000 0.0000 24617.2243 -37020.8889 312.8389 -61638.1132 -36842.2793 311.4001 -42.0138 -22.2998 347987.5536 7.5428 7.0624 PRESSURE: 49842000 376.193 5.59431 69.1287 5.59431 181.355 -455.751 69.1287 -455.751 72.3982 GPRESSURE: 49842000 447.139 69.1249 71.7804 64.2166 239.464 -465.683 194.436 -287.521 0.690687 PRESSAVG: 49842000 25.7313 -51.8665 25.0462 -51.8665 1.3173 40.5332 25.0462 40.5332 37.4597 GPRESSAVG: 49842000 24.1852 -51.6932 24.3205 -51.8977 1.29752 40.3385 27.3226 39.4905 37.8248 TIMING: 49842000 CPU: 103427, 0.00932126/step Wall: 103427, 0.00932126/step, 0.4091 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49842000 1914.0663 10353.3685 6920.8659 80.8919 -81482.9385 617.9898 0.0000 0.0000 24575.9226 -37019.8335 312.3140 -61595.7561 -36835.0996 311.2088 209.9819 229.0979 349310.4490 21.5028 21.1025 PRESSURE: 49842500 -267.343 150.417 131.584 150.417 -379.045 419.334 131.584 419.334 308.35 GPRESSURE: 49842500 -218.756 111.314 185.157 139.713 -264.114 540.958 162.232 552.412 211.792 PRESSAVG: 49842500 44.3003 3.2889 -15.4855 3.2889 20.7846 -3.67281 -15.4855 -3.67281 5.97643 GPRESSAVG: 49842500 45.5152 1.02151 -14.3157 3.31879 19.5974 -2.51834 -16.0026 -2.59144 6.18602 TIMING: 49842500 CPU: 103432, 0.00928995/step Wall: 103432, 0.00928995/step, 0.406435 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49842500 1904.9092 10415.3111 6945.3794 101.2580 -81541.3156 684.8389 0.0000 0.0000 24569.1020 -36920.5168 312.2273 -61489.6189 -36736.8802 310.7270 -112.6794 -90.3593 350111.0308 23.6871 23.7662 LDB: ============= START OF LOAD BALANCING ============== 103434 LDB: ============== END OF LOAD BALANCING =============== 103434 LDB: =============== DONE WITH MIGRATION ================ 103434 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103435 LDB: Largest compute 3084 load 0.043214 is 13.1% of average load 0.329100 LDB: Average compute 0.011253 is 3.4% of average load 0.329100 LDB: TIME 103435 LOAD: AVG 0.3291 MAX 0.353276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103435 LOAD: AVG 0.3291 MAX 0.353276 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103435 LOAD: AVG 0.3291 MAX 0.34689 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103435 LDB: =============== DONE WITH MIGRATION ================ 103435 Info: useSync: 1 useProxySync: 0 PRESSURE: 49843000 806.807 86.7614 -10.1036 86.7614 527.855 226.228 -10.1036 226.228 654.6 GPRESSURE: 49843000 857.085 84.3201 -36.3597 282.312 525.88 220.371 224.056 334.577 633.377 PRESSAVG: 49843000 10.9447 -36.7757 9.34923 -36.7757 -12.9267 39.6477 9.34923 39.6477 5.32457 GPRESSAVG: 49843000 9.53271 -35.1857 10.412 -36.9337 -11.5971 38.7421 6.40596 40.0827 5.96329 TIMING: 49843000 CPU: 103436, 0.00932501/step Wall: 103436, 0.00932501/step, 0.406674 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49843000 1861.8328 10513.7478 6954.8560 91.7394 -81534.8329 826.0554 0.0000 0.0000 24340.8217 -36945.7797 309.3263 -61286.6014 -36778.1741 310.9934 663.0873 672.1142 351038.0801 1.1142 1.2996 PRESSURE: 49843500 -181.209 98.1692 215.003 98.1692 -407.684 385.25 215.003 385.25 364.661 GPRESSURE: 49843500 -207.102 81.2158 141.257 30.5141 -431.975 653.178 91.7931 251.036 512.563 PRESSAVG: 49843500 -11.3131 28.5566 -12.981 28.5566 37.9463 4.46536 -12.981 4.46536 -17.0433 GPRESSAVG: 49843500 -10.4208 26.2917 -14.925 27.5848 36.4245 3.14184 -12.0248 3.86012 -17.3238 TIMING: 49843500 CPU: 103441, 0.00928765/step Wall: 103441, 0.00928765/step, 0.403755 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49843500 1914.6752 10438.5244 6950.5419 96.6350 -81240.6730 348.4603 0.0000 0.0000 24497.1806 -36994.6556 311.3134 -61491.8362 -36814.7254 311.4665 -74.7443 -42.1712 350554.5936 3.1966 2.8933 PRESSURE: 49844000 440.512 -96.0515 230.207 -96.0515 202.369 199.159 230.207 199.159 361.725 GPRESSURE: 49844000 470.469 -348.746 153.586 -34.4059 101.976 149.391 278.444 296.903 508.663 PRESSAVG: 49844000 -44.8197 -70.2958 -34.5276 -70.2958 -2.20945 26.6512 -34.5276 26.6512 -35.1071 GPRESSAVG: 49844000 -44.7158 -69.5119 -32.4907 -70.3397 -1.29747 26.8582 -34.814 26.6563 -35.8678 TIMING: 49844000 CPU: 103446, 0.00924605/step Wall: 103446, 0.00924605/step, 0.400662 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49844000 1864.8041 10390.2269 6952.1949 84.0468 -81313.1370 447.2223 0.0000 0.0000 24393.2419 -37181.4000 309.9925 -61574.6419 -36998.5796 310.3202 334.8686 360.3693 350942.6373 -27.3788 -27.2937 LDB: ============= START OF LOAD BALANCING ============== 103449 LDB: ============== END OF LOAD BALANCING =============== 103449 LDB: =============== DONE WITH MIGRATION ================ 103449 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103449 LDB: Largest compute 3084 load 0.051486 is 15.7% of average load 0.328936 LDB: Average compute 0.011240 is 3.4% of average load 0.328936 LDB: TIME 103449 LOAD: AVG 0.328936 MAX 0.357138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103449 LOAD: AVG 0.328936 MAX 0.357138 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103449 LOAD: AVG 0.328936 MAX 0.346675 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103449 LDB: =============== DONE WITH MIGRATION ================ 103449 Info: useSync: 1 useProxySync: 0 PRESSURE: 49844500 -246.764 -40.2245 30.4356 -40.2245 -820.5 67.6251 30.4356 67.6251 36.8977 GPRESSURE: 49844500 -371.523 -108.75 -11.2182 -181.666 -674.033 187.175 72.3024 51.8144 91.5678 PRESSAVG: 49844500 50.9119 -14.2649 45.5717 -14.2649 -67.2539 0.118505 45.5717 0.118505 3.69928 GPRESSAVG: 49844500 50.0575 -14.6734 46.9169 -13.7829 -65.895 0.646976 47.0278 -0.230807 3.8076 TIMING: 49844500 CPU: 103450, 0.00930666/step Wall: 103450, 0.00930666/step, 0.401996 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49844500 1896.4250 10402.7524 6928.3948 91.3679 -81044.7302 323.7371 0.0000 0.0000 24220.8086 -37181.2444 307.8012 -61402.0529 -37002.6049 309.5068 -343.4553 -317.9960 350112.5226 -4.2142 -4.0099 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 136.391 95.2448 141.554 95.2448 -255.567 91.7475 141.554 91.7475 350.276 GPRESSURE: 49845000 211.614 188.713 106.844 -40.7177 -252.122 185.254 -1.94363 15.4447 344 PRESSAVG: 49845000 19.3569 -41.8354 -41.1184 -41.8354 -59.1741 23.8511 -41.1184 23.8511 5.63209 GPRESSAVG: 49845000 19.3498 -42.9035 -41.9726 -40.9874 -60.18 24.2664 -42.6315 23.3918 6.14697 TIMING: 49845000 CPU: 103455, 0.00923759/step Wall: 103455, 0.00923759/step, 0.397729 hours remaining, 3951.238281 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: 49845000 1890.9177 10371.3450 6905.6203 93.6171 -81264.3329 432.7240 0.0000 0.0000 24356.0638 -37214.0450 309.5200 -61570.1088 -37037.0001 310.0157 77.0332 101.1643 349465.2144 -11.3950 -11.5611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49845000 PRESSURE: 49845500 -283.524 -41.9772 -199.157 -41.9772 57.0967 297.481 -199.157 297.481 156.796 GPRESSURE: 49845500 -394.386 -82.1205 -226.236 52.4191 101.163 231.618 -191.124 314.298 301.52 PRESSAVG: 49845500 7.25086 -34.032 54.6597 -34.032 -86.1453 7.29914 54.6597 7.29914 16.8949 GPRESSAVG: 49845500 6.92421 -35.6198 52.3722 -33.141 -86.2877 7.98398 58.3985 7.18182 16.5665 TIMING: 49845500 CPU: 103460, 0.00923417/step Wall: 103460, 0.00923417/step, 0.3963 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49845500 1909.0894 10393.3019 6858.3143 94.9646 -81424.3399 580.5444 0.0000 0.0000 24306.0459 -37282.0795 308.8844 -61588.1254 -37113.3636 309.4971 -23.2104 2.7659 351012.1079 -20.6665 -20.9323 LDB: ============= START OF LOAD BALANCING ============== 103464 LDB: ============== END OF LOAD BALANCING =============== 103464 LDB: =============== DONE WITH MIGRATION ================ 103464 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103464 LDB: Largest compute 3084 load 0.046202 is 14.1% of average load 0.328277 LDB: Average compute 0.011228 is 3.4% of average load 0.328277 LDB: TIME 103464 LOAD: AVG 0.328277 MAX 0.350116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103464 LOAD: AVG 0.328277 MAX 0.350116 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103464 LOAD: AVG 0.328277 MAX 0.345623 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103464 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103464 PRESSURE: 49846000 344.843 -579.145 234.837 -579.145 -213.141 -7.25381 234.837 -7.25381 906.566 GPRESSURE: 49846000 398.4 -517.847 183.112 -487.711 -116.229 -36.9487 207.891 -27.7052 750.418 PRESSAVG: 49846000 20.922 -45.1662 -47.9066 -45.1662 -19.1917 80.078 -47.9066 80.078 2.35743 GPRESSAVG: 49846000 21.6478 -43.8845 -47.9541 -46.2457 -18.1731 80.0221 -50.6213 79.072 0.994283 TIMING: 49846000 CPU: 103464, 0.00924166/step Wall: 103464, 0.00924166/step, 0.395338 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49846000 1867.5233 10433.1370 6880.5984 80.4702 -81598.6812 595.7295 0.0000 0.0000 24262.5222 -37478.7005 308.3313 -61741.2227 -37302.0581 309.9239 346.0892 344.1960 349570.2883 1.3626 1.4896 PRESSURE: 49846500 -52.1243 137.864 -200.139 137.864 164.471 -18.277 -200.139 -18.277 -78.12 GPRESSURE: 49846500 -119.575 1.12593 -93.6234 67.7669 205.285 24.2361 -133.018 68.8393 33.5702 PRESSAVG: 49846500 3.87191 -49.1099 -18.8717 -49.1099 35.7355 -6.13653 -18.8717 -6.13653 10.5079 GPRESSAVG: 49846500 4.13932 -49.1922 -18.4931 -48.4042 35.1313 -5.89752 -18.6546 -5.28983 10.3606 TIMING: 49846500 CPU: 103469, 0.00925688/step Wall: 103469, 0.00925688/step, 0.394703 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49846500 1963.3730 10549.0422 6933.4733 80.8078 -81626.5486 630.0079 0.0000 0.0000 24523.2271 -36946.6172 311.6444 -61469.8444 -36770.6366 309.9156 11.4089 39.7601 348889.6403 16.7051 16.5437 PRESSURE: 49847000 201.318 78.1834 44.3193 78.1834 -12.4444 424.571 44.3193 424.571 58.9846 GPRESSURE: 49847000 24.8868 129.43 -1.83152 -121.352 132.735 548.027 89.1941 472.056 130.527 PRESSAVG: 49847000 7.01276 -56.4247 3.62869 -56.4247 12.8701 74.6183 3.62869 74.6183 -26.1886 GPRESSAVG: 49847000 5.17409 -56.3445 2.74569 -55.8767 14.16 73.6808 2.9157 70.9191 -28.1734 TIMING: 49847000 CPU: 103473, 0.00928862/step Wall: 103473, 0.00928862/step, 0.394767 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49847000 1906.4239 10474.1751 6920.2900 78.5910 -81546.2908 591.7152 0.0000 0.0000 24397.6660 -37177.4297 310.0487 -61575.0957 -36987.1302 311.3410 82.6195 96.0495 349321.4596 -2.1019 -2.9464 LDB: ============= START OF LOAD BALANCING ============== 103479 LDB: ============== END OF LOAD BALANCING =============== 103479 LDB: =============== DONE WITH MIGRATION ================ 103479 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103479 LDB: Largest compute 3084 load 0.044760 is 13.5% of average load 0.330440 LDB: Average compute 0.011278 is 3.4% of average load 0.330440 LDB: TIME 103479 LOAD: AVG 0.33044 MAX 0.356374 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103479 LOAD: AVG 0.33044 MAX 0.356374 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103479 LOAD: AVG 0.33044 MAX 0.34839 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103479 LDB: =============== DONE WITH MIGRATION ================ 103479 Info: useSync: 1 useProxySync: 0 PRESSURE: 49847500 -226.18 48.3284 207.053 48.3284 -447.654 134.295 207.053 134.295 219.667 GPRESSURE: 49847500 -232.403 144.879 92.9973 49.8935 -522.078 141.981 143.933 155.449 267.831 PRESSAVG: 49847500 -29.5397 -60.6637 8.62811 -60.6637 25.3933 13.3907 8.62811 13.3907 16.9021 GPRESSAVG: 49847500 -28.3509 -60.7583 8.58554 -60.6011 24.0063 13.0772 9.1978 15.0619 18.2551 TIMING: 49847500 CPU: 103478, 0.0093047/step Wall: 103478, 0.0093047/step, 0.394157 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49847500 1865.1134 10455.8966 6925.8678 77.2916 -81324.7255 499.5313 0.0000 0.0000 24345.3565 -37155.6683 309.3840 -61501.0248 -36972.6804 310.2499 -151.3888 -162.2166 350451.8982 4.2519 4.6368 PRESSURE: 49848000 651.142 -15.5036 -126.321 -15.5036 -142.333 -249.607 -126.321 -249.607 -109.345 GPRESSURE: 49848000 572.039 -144.86 -124.7 122.204 -21.9795 -94.7181 -118.518 -314.013 -103.766 PRESSAVG: 49848000 55.6857 -27.7261 46.5028 -27.7261 -52.291 -7.21792 46.5028 -7.21792 -8.46102 GPRESSAVG: 49848000 55.7229 -27.986 45.0193 -28.385 -52.603 -6.67004 45.1553 -8.60411 -9.7508 TIMING: 49848000 CPU: 103483, 0.00931358/step Wall: 103483, 0.00931358/step, 0.39324 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49848000 1919.4464 10417.5594 6951.7593 90.3310 -81344.8653 452.8960 0.0000 0.0000 24400.1305 -37112.7426 310.0800 -61512.8731 -36941.9752 309.8256 133.1545 148.7643 350430.0515 -1.6888 -2.2103 PRESSURE: 49848500 284.898 -102.514 591.3 -102.514 -202.42 -90.3946 591.3 -90.3946 168.06 GPRESSURE: 49848500 207.552 -7.13263 670.429 -167.038 -94.885 135.711 525.408 -157.494 197.537 PRESSAVG: 49848500 -35.9944 -9.95914 10.7297 -9.95914 -49.691 -28.63 10.7297 -28.63 -11.2974 GPRESSAVG: 49848500 -36.7343 -10.7172 13.5793 -8.4916 -49.55 -27.5967 11.8733 -27.6996 -11.0092 TIMING: 49848500 CPU: 103487, 0.00923221/step Wall: 103487, 0.00923221/step, 0.388522 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49848500 1933.8334 10461.1993 6884.9207 100.9386 -82006.4402 754.0005 0.0000 0.0000 24454.3430 -37417.2047 310.7690 -61871.5476 -37234.3521 309.2377 83.5126 103.4012 349952.3196 -32.3276 -32.4311 LDB: ============= START OF LOAD BALANCING ============== 103493 LDB: ============== END OF LOAD BALANCING =============== 103493 LDB: =============== DONE WITH MIGRATION ================ 103493 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103494 LDB: Largest compute 392 load 0.043986 is 13.3% of average load 0.330829 LDB: Average compute 0.011261 is 3.4% of average load 0.330829 LDB: TIME 103494 LOAD: AVG 0.330829 MAX 0.359058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103494 LOAD: AVG 0.330829 MAX 0.359058 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103494 LOAD: AVG 0.330829 MAX 0.348768 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103494 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103494 PRESSURE: 49849000 -12.236 -388.933 270.477 -388.933 -351.553 167.134 270.477 167.134 -1007.22 GPRESSURE: 49849000 131.125 -293.898 332.873 -210.856 -467.959 173.936 298.139 30.9075 -991.637 PRESSAVG: 49849000 5.94608 38.0033 38.2454 38.0033 30.6766 30.6566 38.2454 30.6566 -19.6312 GPRESSAVG: 49849000 6.28666 36.8958 37.715 38.9776 30.9265 29.5426 37.5347 29.419 -20.192 TIMING: 49849000 CPU: 103492, 0.00925311/step Wall: 103492, 0.00925311/step, 0.388117 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49849000 1957.6715 10448.4770 6906.1806 77.5324 -81382.6618 345.4529 0.0000 0.0000 24492.5684 -37154.7790 311.2547 -61647.3474 -36976.4182 309.1656 -457.0022 -442.8236 350112.6026 5.6638 5.6737 PRESSURE: 49849500 -21.615 299.073 24.8569 299.073 264.629 -336.109 24.8569 -336.109 -344.628 GPRESSURE: 49849500 -65.1375 238.735 90.1316 70.686 407.885 -231.682 61.6372 -340.54 -353.805 PRESSAVG: 49849500 36.3138 -19.3377 -0.512793 -19.3377 -25.6753 -7.6424 -0.512793 -7.6424 16.0298 GPRESSAVG: 49849500 36.1824 -16.801 1.2828 -20.3189 -25.9313 -5.30699 0.998624 -6.40837 15.2314 TIMING: 49849500 CPU: 103497, 0.00927425/step Wall: 103497, 0.00927426/step, 0.387715 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49849500 1897.6600 10564.7916 6902.0427 88.5512 -81409.1389 592.0660 0.0000 0.0000 24579.0493 -36784.9779 312.3538 -61364.0273 -36595.2659 311.4198 -33.8711 -3.6858 349664.4087 8.8894 8.4942 PRESSURE: 49850000 -450.751 -67.2586 -31.1808 -67.2586 -115.853 -129.212 -31.1808 -129.212 43.8237 GPRESSURE: 49850000 -341.311 -24.5719 -28.9176 -255.889 -141.261 -84.139 -99.1693 8.88425 -6.37069 PRESSAVG: 49850000 16.9479 -23.5286 -14.3693 -23.5286 -45.3386 -79.4588 -14.3693 -79.4588 7.61498 GPRESSAVG: 49850000 19.1661 -23.3921 -14.9051 -21.4528 -44.3334 -80.25 -12.754 -76.8943 7.27983 TIMING: 49850000 CPU: 103501, 0.00927546/step Wall: 103501, 0.00927546/step, 0.386478 hours remaining, 3951.238281 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: 49850000 1888.4729 10504.0178 6968.9453 84.8344 -81568.9045 616.7645 0.0000 0.0000 24483.0684 -37022.8013 311.1340 -61505.8696 -36839.3034 311.5998 -174.2602 -162.9810 350138.0045 -6.9252 -5.9625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49850000 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: 49850500 671.462 -233.46 53.7254 -233.46 -366.977 -244.632 53.7254 -244.632 -202.538 GPRESSURE: 49850500 600.547 -101.725 107.307 -378.343 -409.071 -192.641 104.579 -144.289 -37.6673 PRESSAVG: 49850500 -14.1322 -69.8342 5.96938 -69.8342 -5.87581 -9.88553 5.96938 -9.88553 3.0906 GPRESSAVG: 49850500 -13.8162 -71.0679 7.10074 -71.8585 -5.88079 -9.04222 6.50055 -9.86059 4.20012 TIMING: 49850500 CPU: 103506, 0.00928274/step Wall: 103506, 0.00928274/step, 0.385491 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49850500 1895.7830 10368.3204 6893.3782 78.1085 -81592.2516 651.7363 0.0000 0.0000 24535.1350 -37169.7901 311.7957 -61704.9251 -36985.8460 310.1666 33.9824 51.2695 350275.8255 -5.6391 -5.1656 LDB: ============= START OF LOAD BALANCING ============== 103508 LDB: ============== END OF LOAD BALANCING =============== 103508 LDB: =============== DONE WITH MIGRATION ================ 103508 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103509 LDB: Largest compute 3084 load 0.049206 is 14.9% of average load 0.329764 LDB: Average compute 0.011251 is 3.4% of average load 0.329764 LDB: TIME 103509 LOAD: AVG 0.329764 MAX 0.360216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103509 LOAD: AVG 0.329764 MAX 0.360216 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103509 LOAD: AVG 0.329764 MAX 0.347383 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103509 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103509 PRESSURE: 49851000 -18.9945 -299.375 -261.333 -299.375 149.794 73.5984 -261.333 73.5984 9.18082 GPRESSURE: 49851000 84.7364 -95.9867 -274.514 -196.177 9.32642 41.145 -89.5598 85.6172 105.16 PRESSAVG: 49851000 37.3477 -5.07209 -64.4637 -5.07209 -32.8197 27.5955 -64.4637 27.5955 -1.42494 GPRESSAVG: 49851000 38.8994 -4.16442 -64.7427 -6.24841 -31.2146 28.4827 -64.3524 28.1833 -1.378 TIMING: 49851000 CPU: 103511, 0.00930836/step Wall: 103511, 0.00930836/step, 0.385263 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49851000 1911.3848 10561.2465 6913.1892 93.6864 -81651.1164 663.0576 0.0000 0.0000 24347.3510 -37161.2009 309.4093 -61508.5519 -36997.8855 309.7080 46.6600 66.4075 349845.9293 1.0343 2.1023 PRESSURE: 49851500 -538.939 132.384 169.667 132.384 -340.829 133.731 169.667 133.731 -153.916 GPRESSURE: 49851500 -545.885 326.388 158.498 95.9822 -145.319 103.159 108.947 -81.2287 -230.072 PRESSAVG: 49851500 -48.948 -19.3723 -16.5908 -19.3723 43.5604 28.571 -16.5908 28.571 -10.3686 GPRESSAVG: 49851500 -47.6191 -18.3836 -15.5378 -19.1741 43.4788 30.8437 -16.5458 26.2135 -10.6864 TIMING: 49851500 CPU: 103515, 0.00926839/step Wall: 103515, 0.00926839/step, 0.382321 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49851500 1857.6976 10439.0074 6944.0665 101.5532 -80791.1952 251.3064 0.0000 0.0000 24431.0028 -36766.5613 310.4724 -61197.5640 -36577.0296 311.2176 -344.5613 -307.0919 351758.5627 -5.2520 -4.9422 PRESSURE: 49852000 -488.882 -282.353 37.2327 -282.353 12.847 -353.431 37.2327 -353.431 -182.988 GPRESSURE: 49852000 -416.161 -390.258 81.125 -312.509 89.0584 -397.777 147.854 -389.619 -264.944 PRESSAVG: 49852000 20.197 -2.78787 -21.81 -2.78787 -19.522 -7.75834 -21.81 -7.75834 2.06828 GPRESSAVG: 49852000 19.7708 -3.32416 -21.612 -1.00583 -19.5429 -8.80126 -20.1269 -7.63159 1.59334 TIMING: 49852000 CPU: 103520, 0.00933807/step Wall: 103520, 0.00933807/step, 0.383898 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49852000 1896.2117 10392.7278 6955.1683 96.9201 -81475.8651 690.3610 0.0000 0.0000 24300.6231 -37143.8533 308.8155 -61444.4764 -36967.2366 310.7915 -219.6745 -197.3488 351752.8727 0.9144 0.6071 LDB: ============= START OF LOAD BALANCING ============== 103523 LDB: ============== END OF LOAD BALANCING =============== 103523 LDB: =============== DONE WITH MIGRATION ================ 103523 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103524 LDB: Largest compute 3084 load 0.043465 is 13.2% of average load 0.328590 LDB: Average compute 0.011267 is 3.4% of average load 0.328590 LDB: TIME 103524 LOAD: AVG 0.32859 MAX 0.35933 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103524 LOAD: AVG 0.32859 MAX 0.35933 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103524 LOAD: AVG 0.32859 MAX 0.345556 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103524 LDB: =============== DONE WITH MIGRATION ================ 103524 Info: useSync: 1 useProxySync: 0 PRESSURE: 49852500 -258.138 -85.7582 -126.421 -85.7582 -181.768 -59.6981 -126.421 -59.6981 339.973 GPRESSURE: 49852500 -308.18 6.15627 -151.546 30.0716 -131.039 19.1217 -57.0719 -7.54302 395.729 PRESSAVG: 49852500 -9.96957 -24.43 34.5559 -24.43 5.4946 9.78389 34.5559 9.78389 14.2728 GPRESSAVG: 49852500 -11.7837 -24.7242 32.7898 -25.4634 3.45844 11.1335 32.4396 8.71713 15.1652 TIMING: 49852500 CPU: 103524, 0.00931767/step Wall: 103524, 0.00931767/step, 0.381766 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49852500 1896.0381 10598.9196 6940.4567 83.3777 -81321.9218 465.4824 0.0000 0.0000 24373.3792 -36964.2680 309.7401 -61337.6473 -36787.2603 310.7784 -33.3109 -14.4966 350153.1450 3.2659 2.2800 PRESSURE: 49853000 352.479 -41.1693 73.0496 -41.1693 -63.4417 96.7422 73.0496 96.7422 -302.029 GPRESSURE: 49853000 255.835 -195.423 214.825 -124.999 21.075 42.5459 105.782 -95.4192 -239.388 PRESSAVG: 49853000 -16.4958 20.0178 -44.4304 20.0178 16.504 -7.0767 -44.4304 -7.0767 18.6697 GPRESSAVG: 49853000 -15.6016 19.9109 -43.1888 17.6686 17.1989 -5.83785 -46.1079 -7.68734 19.3855 TIMING: 49853000 CPU: 103529, 0.00927809/step Wall: 103529, 0.00927809/step, 0.378855 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49853000 1884.9584 10473.3450 6871.8666 91.2502 -81503.3590 544.9629 0.0000 0.0000 24474.7943 -37162.1816 311.0289 -61636.9759 -36983.7425 310.7535 -4.3307 12.5073 348392.7408 6.2260 6.9943 PRESSURE: 49853500 12.4757 108.898 42.033 108.898 -86.0837 60.2563 42.033 60.2563 531.099 GPRESSURE: 49853500 3.68084 -30.1356 -37.6896 165.149 -134.232 103.424 4.73853 44.9168 617.524 PRESSAVG: 49853500 -47.493 1.72784 11.0291 1.72784 14.7794 -26.1576 11.0291 -26.1576 18.1755 GPRESSAVG: 49853500 -47.0874 -1.18648 10.8287 3.06986 16.8111 -25.9491 10.3962 -26.5522 16.7725 TIMING: 49853500 CPU: 103534, 0.0092394/step Wall: 103534, 0.0092394/step, 0.375992 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49853500 1890.0337 10447.4436 6861.5811 94.5211 -81478.7961 605.4891 0.0000 0.0000 24412.6487 -37167.0788 310.2391 -61579.7275 -36993.9112 309.9709 152.4971 162.3244 349040.1576 -4.8460 -4.5013 LDB: ============= START OF LOAD BALANCING ============== 103538 LDB: ============== END OF LOAD BALANCING =============== 103538 LDB: =============== DONE WITH MIGRATION ================ 103538 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103538 LDB: Largest compute 3084 load 0.044889 is 13.7% of average load 0.328373 LDB: Average compute 0.011247 is 3.4% of average load 0.328373 LDB: TIME 103538 LOAD: AVG 0.328373 MAX 0.358727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103538 LOAD: AVG 0.328373 MAX 0.358727 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103538 LOAD: AVG 0.328373 MAX 0.346008 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103538 LDB: =============== DONE WITH MIGRATION ================ 103538 Info: useSync: 1 useProxySync: 0 PRESSURE: 49854000 23.7459 -350.898 -122.109 -350.898 -408.043 -41.0919 -122.109 -41.092 599.487 GPRESSURE: 49854000 -46.566 -498.395 93.3327 -371.895 -312.306 -48.2729 -22.54 -16.882 665.729 PRESSAVG: 49854000 50.1249 -17.2606 45.4619 -17.2606 -44.4572 14.3447 45.4619 14.3447 -0.0354588 GPRESSAVG: 49854000 50.1222 -18.1687 46.8754 -18.8722 -43.8818 15.0383 45.1331 13.8665 0.255157 TIMING: 49854000 CPU: 103538, 0.00926844/step Wall: 103538, 0.00926844/step, 0.375887 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49854000 1875.4054 10355.9016 6914.5853 89.4978 -81417.1591 554.8599 0.0000 0.0000 24346.3421 -37280.5671 309.3965 -61626.9092 -37110.9919 309.1354 71.7299 102.2856 349091.9738 1.8774 2.1652 PRESSURE: 49854500 -244.237 175.863 -164.481 175.863 431.303 145.391 -164.481 145.391 -151.699 GPRESSURE: 49854500 -146.778 70.9709 -209.265 191.909 430.582 178.665 8.28937 185.103 -167.896 PRESSAVG: 49854500 20.6914 10.1342 -20.6856 10.1342 25.9752 -37.8555 -20.6856 -37.8555 -30.1925 GPRESSAVG: 49854500 19.6454 11.4898 -22.8243 9.97263 24.3563 -37.9058 -20.6087 -39.6396 -28.6051 TIMING: 49854500 CPU: 103543, 0.00924756/step Wall: 103543, 0.00924756/step, 0.373756 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49854500 1908.7381 10228.5170 6928.1787 88.9907 -81381.9623 503.5421 0.0000 0.0000 24579.3539 -37144.6418 312.3576 -61723.9957 -36960.0584 310.1749 11.7888 38.6360 349354.6932 5.4914 5.1322 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 326.495 257.563 47.2041 257.563 1001.83 25.743 47.2041 25.743 87.9702 GPRESSURE: 49855000 346.534 269.795 -7.83004 242.127 1027.16 126.069 176.515 -14.5921 64.7787 PRESSAVG: 49855000 7.31364 27.0898 15.9872 27.0898 21.2389 4.28704 15.9872 4.28704 22.5502 GPRESSAVG: 49855000 7.81767 25.9141 17.332 26.0692 22.4479 2.21724 15.8625 2.58276 22.8102 TIMING: 49855000 CPU: 103548, 0.00930433/step Wall: 103548, 0.00930433/step, 0.374758 hours remaining, 3951.238281 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: 49855000 1862.7897 10490.7648 6922.1528 90.5253 -81349.5882 504.5733 0.0000 0.0000 24368.3428 -37110.4394 309.6761 -61478.7822 -36943.9545 310.0245 472.0989 479.4908 348685.7560 17.0343 17.6919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49855000 LDB: ============= START OF LOAD BALANCING ============== 103553 LDB: ============== END OF LOAD BALANCING =============== 103553 LDB: =============== DONE WITH MIGRATION ================ 103553 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103553 LDB: Largest compute 3083 load 0.046724 is 14.1% of average load 0.330221 LDB: Average compute 0.011234 is 3.4% of average load 0.330221 LDB: TIME 103553 LOAD: AVG 0.330221 MAX 0.358541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103553 LOAD: AVG 0.330221 MAX 0.358541 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103553 LOAD: AVG 0.330221 MAX 0.347654 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103553 LDB: =============== DONE WITH MIGRATION ================ 103553 Info: useSync: 1 useProxySync: 0 PRESSURE: 49855500 -279.999 87.4425 -137.679 87.4425 -311.883 -148.429 -137.679 -148.429 138.276 GPRESSURE: 49855500 -284.424 75.8425 -161.145 207.637 -209.456 -128.978 -32.9275 -250.988 77.474 PRESSAVG: 49855500 -30.1293 -10.7633 -1.39598 -10.7633 -2.2275 10.7426 -1.39598 10.7426 -4.2934 GPRESSAVG: 49855500 -28.8612 -10.3691 -4.10421 -9.22979 -2.85649 13.055 3.0819 10.8006 -4.50006 TIMING: 49855500 CPU: 103552, 0.0092878/step Wall: 103552, 0.0092878/step, 0.372802 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49855500 1822.6210 10350.6903 6954.9736 86.8781 -81412.5453 639.8867 0.0000 0.0000 24480.5166 -37076.9791 311.1016 -61557.4956 -36906.6833 310.3337 -151.2018 -138.8019 350535.9142 -12.2167 -12.0726 PRESSURE: 49856000 471.34 -251.34 -314.772 -251.34 9.93513 146.198 -314.772 146.198 -341.958 GPRESSURE: 49856000 461.857 -111.145 -415.569 -101.885 -23.5767 231.056 -296.767 -70.7561 -229.649 PRESSAVG: 49856000 -53.9325 -23.2371 -82.9419 -23.2371 46.3136 72.291 -82.9419 72.2911 8.68016 GPRESSAVG: 49856000 -54.4359 -22.4679 -85.231 -23.6729 46.5033 71.6601 -82.089 74.8743 9.1372 TIMING: 49856000 CPU: 103557, 0.00920047/step Wall: 103557, 0.00920047/step, 0.368019 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49856000 1879.4373 10400.6994 6951.2324 88.5221 -81207.7172 469.6868 0.0000 0.0000 24519.6166 -36898.5226 311.5985 -61418.1392 -36700.9819 310.0205 46.4391 69.5439 348854.3695 0.3538 0.4016 PRESSURE: 49856500 30.5408 -83.2001 -77.3414 -83.2001 523.482 -25.6809 -77.3414 -25.6809 28.2598 GPRESSURE: 49856500 31.6117 -158.694 -271.442 -136.325 743.146 9.81236 -26.4188 -75.6432 -110.64 PRESSAVG: 49856500 -85.1614 -34.035 -21.683 -34.035 52.4761 21.0566 -21.683 21.0566 -7.0362 GPRESSAVG: 49856500 -85.6092 -35.6829 -18.8198 -34.6438 53.399 19.2893 -21.8126 19.56 -8.34223 TIMING: 49856500 CPU: 103562, 0.00924422/step Wall: 103562, 0.00924422/step, 0.368485 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49856500 1946.7324 10541.6815 6858.2434 79.9321 -81358.7233 623.9906 0.0000 0.0000 24422.2719 -36885.8714 310.3614 -61308.1433 -36713.2198 310.6404 194.0942 221.3726 349663.3222 -13.2405 -13.5175 LDB: ============= START OF LOAD BALANCING ============== 103568 LDB: ============== END OF LOAD BALANCING =============== 103568 LDB: =============== DONE WITH MIGRATION ================ 103568 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103568 LDB: Largest compute 3084 load 0.048399 is 14.7% of average load 0.328502 LDB: Average compute 0.011224 is 3.4% of average load 0.328502 LDB: TIME 103568 LOAD: AVG 0.328502 MAX 0.353529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103568 LOAD: AVG 0.328502 MAX 0.353529 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103568 LOAD: AVG 0.328502 MAX 0.346124 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103568 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103568 PRESSURE: 49857000 -148.298 -192.913 -92.2401 -192.913 -282.922 -105.654 -92.2401 -105.654 107.545 GPRESSURE: 49857000 -152.078 -189.241 110.196 -202.227 -282.892 -95.8324 -51.2426 -205.612 173.411 PRESSAVG: 49857000 16.7038 -47.4353 -10.6489 -47.4353 54.5242 -26.6145 -10.6489 -26.6145 -8.54277 GPRESSAVG: 49857000 17.3621 -45.8962 -9.65036 -49.2969 54.9455 -26.9002 -10.4405 -26.8615 -9.5722 TIMING: 49857000 CPU: 103566, 0.00924933/step Wall: 103566, 0.00924933/step, 0.367404 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49857000 1948.4843 10505.0014 6874.3655 93.0933 -81501.4733 564.8528 0.0000 0.0000 24543.1046 -36972.5713 311.8970 -61515.6759 -36802.0569 310.4962 -107.8916 -87.1866 350537.8087 20.8950 20.9118 PRESSURE: 49857500 -128.155 -61.8331 -396.403 -61.8331 312.927 63.3072 -396.403 63.3072 384.838 GPRESSURE: 49857500 -52.1857 42.7328 -228.782 -54.975 358.796 114.323 -245.2 -29.6812 348.525 PRESSAVG: 49857500 -17.8345 -31.8501 -17.0522 -31.8501 0.481086 48.9639 -17.0522 48.9639 -9.15315 GPRESSAVG: 49857500 -17.0337 -31.0362 -16.7892 -32.7547 1.39665 49.2404 -19.06 45.9514 -10.35 TIMING: 49857500 CPU: 103571, 0.00921647/step Wall: 103571, 0.00921647/step, 0.364819 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49857500 1889.9269 10467.5480 7000.6482 87.5539 -81381.3722 528.0680 0.0000 0.0000 24314.4099 -37093.2174 308.9907 -61407.6273 -36915.9703 310.4761 189.8701 218.3786 351259.6388 -8.8355 -8.6624 PRESSURE: 49858000 526.938 261.771 442.504 261.771 770.458 133.53 442.504 133.53 81.8324 GPRESSURE: 49858000 619.302 411.485 294.429 311.654 824.4 -64.2199 273.699 -7.6745 -7.04508 PRESSAVG: 49858000 -4.42678 -4.42902 -31.7632 -4.42902 28.9632 -12.1917 -31.7632 -12.1917 -9.80635 GPRESSAVG: 49858000 -6.32042 -3.56032 -32.0968 -6.41571 29.8961 -11.8124 -34.5299 -12.1431 -9.62906 TIMING: 49858000 CPU: 103575, 0.00924377/step Wall: 103575, 0.00924377/step, 0.364615 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49858000 1855.6778 10503.8391 6938.6577 98.3817 -81552.7287 701.8164 0.0000 0.0000 24435.4300 -37018.9259 310.5286 -61454.3559 -36847.9513 310.2814 459.7427 478.8856 350232.2370 4.9100 4.6489 PRESSURE: 49858500 -299.652 89.7278 82.0019 89.7278 -306.104 -15.5234 82.0019 -15.5234 15.8564 GPRESSURE: 49858500 -322.884 224.384 -6.87383 129.837 -156.337 -9.74119 87.2805 9.46631 -13.0585 PRESSAVG: 49858500 -23.1438 -65.8282 14.4784 -65.8282 29.267 -4.00912 14.4784 -4.00912 -12.7093 GPRESSAVG: 49858500 -21.3616 -69.067 14.6769 -64.5987 30.052 -4.74262 15.8572 -3.14857 -12.8698 TIMING: 49858500 CPU: 103580, 0.00926353/step Wall: 103580, 0.00926353/step, 0.364108 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49858500 1920.1808 10436.0515 6919.7586 93.7816 -81344.2233 433.4860 0.0000 0.0000 24196.6952 -37344.2695 307.4948 -61540.9648 -37166.4624 309.4525 -196.6331 -164.0933 349476.6571 -2.1954 -1.3931 LDB: ============= START OF LOAD BALANCING ============== 103582 LDB: ============== END OF LOAD BALANCING =============== 103582 LDB: =============== DONE WITH MIGRATION ================ 103582 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103583 LDB: Largest compute 3083 load 0.043971 is 13.4% of average load 0.329198 LDB: Average compute 0.011276 is 3.4% of average load 0.329198 LDB: TIME 103583 LOAD: AVG 0.329198 MAX 0.356498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103583 LOAD: AVG 0.329198 MAX 0.356498 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103583 LOAD: AVG 0.329198 MAX 0.346851 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103583 LDB: =============== DONE WITH MIGRATION ================ 103583 Info: useSync: 1 useProxySync: 0 PRESSURE: 49859000 224.603 -228.103 234.496 -228.103 194.369 -69.1492 234.496 -69.1492 555.012 GPRESSURE: 49859000 239.572 -244.312 119.791 -103.838 263.222 101.227 47.4142 -163.677 527.068 PRESSAVG: 49859000 -24.5817 -9.86899 26.2975 -9.86899 31.4607 27.8633 26.2975 27.8633 2.74737 GPRESSAVG: 49859000 -26.1794 -6.52756 26.0911 -10.5491 31.5523 27.0508 24.2871 28.208 2.40135 TIMING: 49859000 CPU: 103585, 0.00927872/step Wall: 103585, 0.00927872/step, 0.363416 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49859000 1898.3465 10386.4145 6980.0076 79.1594 -81576.4961 692.1283 0.0000 0.0000 24355.4458 -37184.9940 309.5122 -61540.4398 -37011.2725 309.2785 324.6613 343.2873 349464.7302 3.2088 2.5914 PRESSURE: 49859500 -74.1273 -561.376 269.905 -561.376 -441.191 481.672 269.905 481.672 231.5 GPRESSURE: 49859500 -156.138 -565.74 255.447 -652.618 -224.747 365.674 139.286 234.773 165.108 PRESSAVG: 49859500 29.1682 15.4243 -32.066 15.4243 0.382377 9.97285 -32.066 9.97285 -5.7534 GPRESSAVG: 49859500 27.9866 15.6557 -32.5025 15.216 -1.63643 11.7948 -30.6054 9.61156 -4.31149 TIMING: 49859500 CPU: 103589, 0.00924466/step Wall: 103589, 0.00924467/step, 0.360799 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49859500 1894.8999 10466.9021 6951.5334 98.7885 -81307.6933 390.2063 0.0000 0.0000 24443.1654 -37062.1977 310.6269 -61505.3631 -36889.8295 309.9858 -94.6061 -71.9258 349493.6067 7.9324 7.3462 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 -372.118 -79.5499 116.186 -79.5499 -348.057 -88.4275 116.186 -88.4275 -142.604 GPRESSURE: 49860000 -234.062 -246.972 211.541 -45.9907 -457.405 -169.216 118.339 13.4427 -115.957 PRESSAVG: 49860000 26.6077 17.0715 -86.8287 17.0715 -27.953 -23.3246 -86.8287 -23.3246 -15.1574 GPRESSAVG: 49860000 26.8128 18.6538 -86.9835 16.9904 -27.3287 -24.6308 -85.2885 -22.9251 -15.9454 TIMING: 49860000 CPU: 103594, 0.00929348/step Wall: 103594, 0.00929348/step, 0.361413 hours remaining, 3951.238281 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: 49860000 1973.6423 10436.4072 6959.0836 84.6803 -81516.4296 540.2210 0.0000 0.0000 24376.2849 -37146.1103 309.7770 -61522.3952 -36979.1726 310.3344 -287.5927 -269.1415 350084.5768 -5.5009 -5.4871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49860000 LDB: ============= START OF LOAD BALANCING ============== 103597 LDB: ============== END OF LOAD BALANCING =============== 103597 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103597 LDB: ============= START OF LOAD BALANCING ============== 103598 LDB: Largest compute 3084 load 0.042548 is 12.9% of average load 0.329262 LDB: Average compute 0.011245 is 3.4% of average load 0.329262 LDB: TIME 103598 LOAD: AVG 0.329262 MAX 0.352245 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103598 LOAD: AVG 0.329262 MAX 0.352245 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103598 LOAD: AVG 0.329262 MAX 0.346767 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103598 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103598 PRESSURE: 49860500 -317.449 -216.937 265.85 -216.937 -579.571 -192.677 265.85 -192.677 357.835 GPRESSURE: 49860500 -224.893 -299.243 175.069 -102.435 -426.322 -268.119 159.542 -109.253 239.327 PRESSAVG: 49860500 74.9585 33.206 27.7898 33.206 -64.6012 35.7565 27.7898 35.7565 4.26001 GPRESSAVG: 49860500 75.6268 33.4018 25.7654 32.7049 -63.3459 37.5101 29.4017 35.1257 5.31079 TIMING: 49860500 CPU: 103599, 0.00925457/step Wall: 103599, 0.00925457/step, 0.358614 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49860500 1930.1227 10362.7531 6963.9027 92.0675 -81456.1582 579.4848 0.0000 0.0000 24572.1377 -36955.6898 312.2659 -61527.8275 -36769.4316 310.8487 -179.7283 -137.2962 350780.1124 4.8724 5.8639 PRESSURE: 49861000 -451.09 -55.5404 534.367 -55.5404 -471.912 -149.864 534.367 -149.864 -720.585 GPRESSURE: 49861000 -305.843 -96.0226 437.769 -104.889 -374.298 14.7494 498.674 -125.202 -855.786 PRESSAVG: 49861000 -17.236 24.18 24.6691 24.18 47.473 -87.2378 24.6691 -87.2378 -17.7849 GPRESSAVG: 49861000 -17.4958 23.6553 24.8922 23.5394 47.1998 -88.3861 24.901 -88.6515 -16.1275 TIMING: 49861000 CPU: 103603, 0.00929455/step Wall: 103603, 0.00929455/step, 0.358873 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49861000 1916.6101 10418.0771 6902.3980 104.3517 -80635.9238 -43.4338 0.0000 0.0000 24422.0827 -36915.8381 310.3590 -61337.9208 -36742.9622 311.0043 -547.8623 -511.9755 351135.2984 4.1507 4.5255 PRESSURE: 49861500 -376.242 208.139 -318.841 208.139 27.0991 246.27 -318.841 246.27 -343.801 GPRESSURE: 49861500 -153.037 212.971 -366.814 152.999 58.5691 248.677 -453.506 113.587 -469.532 PRESSAVG: 49861500 -7.53996 31.5598 17.6466 31.5598 -39.9355 -36.6519 17.6466 -36.6519 31.3707 GPRESSAVG: 49861500 -8.90055 32.5064 18.8927 31.7094 -39.6087 -36.7645 17.7687 -35.4099 29.1499 TIMING: 49861500 CPU: 103608, 0.00921355/step Wall: 103608, 0.00921354/step, 0.354466 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49861500 1900.5025 10431.4619 6951.4524 95.9893 -81250.5341 487.4465 0.0000 0.0000 24528.7764 -36854.9051 311.7149 -61383.6815 -36671.5832 310.9831 -230.9812 -187.9999 350722.0642 -5.3683 -6.4531 LDB: ============= START OF LOAD BALANCING ============== 103612 LDB: ============== END OF LOAD BALANCING =============== 103612 LDB: =============== DONE WITH MIGRATION ================ 103612 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103612 LDB: Largest compute 3083 load 0.046080 is 14.0% of average load 0.328263 LDB: Average compute 0.011214 is 3.4% of average load 0.328263 LDB: TIME 103612 LOAD: AVG 0.328263 MAX 0.358196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103612 LOAD: AVG 0.328263 MAX 0.358196 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103612 LOAD: AVG 0.328263 MAX 0.345772 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103612 LDB: =============== DONE WITH MIGRATION ================ 103612 Info: useSync: 1 useProxySync: 0 PRESSURE: 49862000 408.222 107.029 85.8595 107.029 -188.103 -363.546 85.8595 -363.546 303.511 GPRESSURE: 49862000 426.942 6.00036 -87.7889 161.264 -178.162 -281.065 135.837 -340.188 316.11 PRESSAVG: 49862000 -14.064 53.7803 26.5608 53.7803 18.0822 -37.5436 26.5608 -37.5436 1.53788 GPRESSAVG: 49862000 -14.1535 53.2608 24.1535 52.728 16.9542 -36.8372 27.4163 -37.6208 1.78898 TIMING: 49862000 CPU: 103612, 0.00929088/step Wall: 103612, 0.00929088/step, 0.35615 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49862000 1924.6760 10518.6681 6917.3285 85.8274 -81300.4346 610.7668 0.0000 0.0000 24373.5693 -36869.5985 309.7425 -61243.1678 -36685.2484 311.0155 174.5433 188.2964 350063.7912 1.8520 1.5299 PRESSURE: 49862500 -393.527 157.269 -233.841 157.269 -466.088 1.82693 -233.841 1.82693 385.683 GPRESSURE: 49862500 -337.545 56.7391 -249.826 38.7223 -571.126 -7.01189 -86.27 -0.748045 473.46 PRESSAVG: 49862500 43.2872 19.4016 42.6151 19.4016 -53.5986 -0.234563 42.6151 -0.234563 -42.6118 GPRESSAVG: 49862500 43.9288 18.8684 43.9189 17.8453 -52.5793 -1.5233 42.6323 -0.405416 -43.0934 TIMING: 49862500 CPU: 103617, 0.00922076/step Wall: 103617, 0.00922076/step, 0.352182 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49862500 1879.8613 10570.5395 6904.2187 86.2501 -81163.1905 432.9283 0.0000 0.0000 24449.4203 -36839.9722 310.7064 -61289.3925 -36662.3362 311.0651 -157.9772 -145.0706 350646.5935 -17.6411 -17.2480 PRESSURE: 49863000 17.4331 169.64 165.854 169.64 323.348 -136.139 165.854 -136.139 219.266 GPRESSURE: 49863000 -98.753 182.226 172.693 255.757 387.077 -139.187 181.095 -123.244 338.503 PRESSAVG: 49863000 -6.87479 1.8611 34.9419 1.8611 -6.63403 -33.9163 34.9419 -33.9163 14.435 GPRESSAVG: 49863000 -7.45091 2.21331 33.6593 3.89133 -6.46744 -32.1761 33.239 -34.0809 14.7864 TIMING: 49863000 CPU: 103622, 0.00923894/step Wall: 103622, 0.00923894/step, 0.351593 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49863000 1934.0305 10441.9675 6930.8820 87.3890 -81354.0372 592.5322 0.0000 0.0000 24457.1112 -36910.1247 310.8042 -61367.2359 -36735.9224 310.6955 186.6825 208.9424 349766.8175 0.3087 0.2893 LDB: ============= START OF LOAD BALANCING ============== 103627 LDB: ============== END OF LOAD BALANCING =============== 103627 LDB: =============== DONE WITH MIGRATION ================ 103627 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103627 LDB: Largest compute 454 load 0.045202 is 13.8% of average load 0.328216 LDB: Average compute 0.011241 is 3.4% of average load 0.328216 LDB: TIME 103627 LOAD: AVG 0.328216 MAX 0.353783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103627 LOAD: AVG 0.328216 MAX 0.353783 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103627 LOAD: AVG 0.328216 MAX 0.345155 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103627 LDB: =============== DONE WITH MIGRATION ================ 103627 Info: useSync: 1 useProxySync: 0 PRESSURE: 49863500 12.2531 -25.9124 231.721 -25.9124 -171.164 1.59566 231.721 1.59566 -199.945 GPRESSURE: 49863500 190.472 -154.874 38.414 148.704 -318.528 83.2793 197.738 -180.562 -98.763 PRESSAVG: 49863500 9.16988 -11.109 -5.37329 -11.109 -2.02722 81.6472 -5.37329 81.6472 -41.6532 GPRESSAVG: 49863500 10.8582 -13.8589 -3.94304 -12.1759 -3.89949 81.5801 -5.30264 82.1258 -42.2473 TIMING: 49863500 CPU: 103626, 0.00927726/step Wall: 103626, 0.00927726/step, 0.351763 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49863500 1880.5523 10536.0290 6908.0097 90.0770 -81243.1637 500.2602 0.0000 0.0000 24266.0400 -37062.1954 308.3760 -61328.2354 -36887.9712 310.0157 -119.6185 -75.6061 349967.4410 -11.5035 -11.7629 PRESSURE: 49864000 430.005 -87.9996 -35.5473 -87.9996 154.654 -65.8591 -35.5473 -65.8591 42.4143 GPRESSURE: 49864000 410.7 -0.403176 22.3112 88.9815 296.792 -64.0422 -198.943 7.51133 -19.8536 PRESSAVG: 49864000 46.7153 -33.7828 -13.3339 -33.7828 -21.5964 -41.5253 -13.3339 -41.5253 5.00178 GPRESSAVG: 49864000 47.8251 -31.9577 -14.1081 -34.2735 -21.8049 -41.889 -13.9962 -40.9947 5.79964 TIMING: 49864000 CPU: 103631, 0.00928424/step Wall: 103631, 0.00928424/step, 0.350738 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49864000 1851.5560 10389.7679 6901.9730 95.4779 -81227.6134 500.6377 0.0000 0.0000 24454.0411 -37034.1598 310.7651 -61488.2009 -36853.9252 310.4045 209.0246 229.2128 349779.5904 10.0402 10.6066 PRESSURE: 49864500 114.606 308.752 268.076 308.752 -580.568 195.11 268.076 195.11 -405.998 GPRESSURE: 49864500 -13.6489 13.811 195.159 316.416 -338.467 63.7694 356.273 59.2636 -382.002 PRESSAVG: 49864500 82.1499 -45.1158 -24.7293 -45.1158 -52.8963 25.8169 -24.7293 25.8169 -22.7663 GPRESSAVG: 49864500 82.0941 -45.9258 -23.6144 -45.2725 -53.319 23.7751 -23.8326 27.2073 -22.2358 TIMING: 49864500 CPU: 103636, 0.00924151/step Wall: 103636, 0.00924151/step, 0.34784 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49864500 1897.8779 10424.7694 6894.7496 93.6794 -80963.3456 301.5080 0.0000 0.0000 24350.1998 -37000.5615 309.4455 -61350.7613 -36821.6044 310.5026 -290.6531 -244.7061 349744.8685 2.1624 2.1798 LDB: ============= START OF LOAD BALANCING ============== 103642 LDB: ============== END OF LOAD BALANCING =============== 103642 LDB: =============== DONE WITH MIGRATION ================ 103642 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103642 LDB: Largest compute 454 load 0.048562 is 14.8% of average load 0.327839 LDB: Average compute 0.011213 is 3.4% of average load 0.327839 LDB: TIME 103642 LOAD: AVG 0.327839 MAX 0.353165 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103642 LOAD: AVG 0.327839 MAX 0.353165 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103642 LOAD: AVG 0.327839 MAX 0.34462 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103642 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103642 PRESSURE: 49865000 431.371 -271.516 -178.535 -271.516 265.228 120.94 -178.535 120.94 208.489 GPRESSURE: 49865000 393.229 -413.968 -135.276 -119.861 379.828 265.499 -165.332 138.403 152.118 PRESSAVG: 49865000 46.1538 -17.1232 -46.5873 -17.1232 -23.2952 39.0595 -46.5873 39.0595 1.79526 GPRESSAVG: 49865000 47.1722 -15.3907 -45.5491 -16.5754 -24.5788 39.4884 -47.1209 39.637 1.57685 TIMING: 49865000 CPU: 103640, 0.00925229/step Wall: 103640, 0.00925229/step, 0.346961 hours remaining, 3951.238281 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: 49865000 1865.1850 10404.9108 6985.7599 104.7732 -81506.7575 776.8184 0.0000 0.0000 24562.0339 -36807.2762 312.1375 -61369.3101 -36627.9154 310.7681 301.6960 308.3916 351358.6926 8.2179 8.0567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49865000 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: 49865500 -621.39 138.292 -72.7543 138.292 -601.092 26.5742 -72.7543 26.5742 -493.347 GPRESSURE: 49865500 -588.808 186.972 -84.1181 293.907 -588.328 125.264 87.2775 -35.2116 -467.378 PRESSAVG: 49865500 -13.2019 21.0264 -13.9041 21.0264 -58.2068 37.1833 -13.9041 37.1833 -58.0146 GPRESSAVG: 49865500 -12.0789 18.7669 -13.6354 21.1162 -58.762 35.8726 -12.8374 36.3163 -59.0457 TIMING: 49865500 CPU: 103645, 0.0091939/step Wall: 103645, 0.0091939/step, 0.343494 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49865500 1927.6971 10507.1568 6859.7670 93.2432 -81495.4131 547.5317 0.0000 0.0000 24359.2393 -37200.7779 309.5604 -61560.0173 -37026.0817 310.5190 -571.9428 -548.1713 351287.5356 -43.1411 -43.2955 PRESSURE: 49866000 491.677 -40.5644 -442.351 -40.5644 268.928 49.0012 -442.351 49.0012 -35.1406 GPRESSURE: 49866000 511.916 33.146 -447.993 -164.864 327.459 -50.8722 -310.793 -172.908 -60.2355 PRESSAVG: 49866000 72.2963 -59.9424 -22.4809 -59.9424 -10.9673 -4.48699 -22.4809 -4.48699 -1.3943 GPRESSAVG: 49866000 72.5901 -57.3513 -24.0122 -60.815 -10.5756 -4.08782 -23.0073 -3.77888 -1.55988 TIMING: 49866000 CPU: 103649, 0.00923191/step Wall: 103649, 0.00923191/step, 0.343632 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49866000 1935.8853 10395.7266 6909.8850 86.0881 -81790.1088 754.8832 0.0000 0.0000 24312.2788 -37395.3617 308.9636 -61707.6405 -37222.0588 309.2000 241.8215 259.7130 349198.3590 19.9782 20.1516 PRESSURE: 49866500 51.0525 404.292 -278.96 404.292 434.079 -129.356 -278.96 -129.356 299.717 GPRESSURE: 49866500 101.262 381.222 -332.411 165.987 521.232 101.31 -160.394 -158.565 254.179 PRESSAVG: 49866500 30.0005 8.4428 -44.7754 8.4428 10.6514 19.9277 -44.7754 19.9277 0.191844 GPRESSAVG: 49866500 30.1968 7.47132 -46.1968 11.3278 11.4426 20.3559 -46.913 20.6922 -1.48154 TIMING: 49866500 CPU: 103654, 0.00916801/step Wall: 103654, 0.00916801/step, 0.33998 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49866500 1816.5337 10440.4167 6964.4774 89.9226 -81488.4552 515.1737 0.0000 0.0000 24385.4992 -37276.4320 309.8941 -61661.9312 -37093.4435 308.8072 261.6164 292.2245 347523.5521 13.6146 13.3859 LDB: ============= START OF LOAD BALANCING ============== 103656 LDB: ============== END OF LOAD BALANCING =============== 103656 LDB: =============== DONE WITH MIGRATION ================ 103656 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103657 LDB: Largest compute 454 load 0.046381 is 14.0% of average load 0.330633 LDB: Average compute 0.011313 is 3.4% of average load 0.330633 LDB: TIME 103657 LOAD: AVG 0.330633 MAX 0.361077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103657 LOAD: AVG 0.330633 MAX 0.361077 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103657 LOAD: AVG 0.330633 MAX 0.34842 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103657 LDB: =============== DONE WITH MIGRATION ================ 103657 Info: useSync: 1 useProxySync: 0 PRESSURE: 49867000 167.184 275.879 34.5818 275.879 -624.883 -21.1524 34.5818 -21.1524 -72.1888 GPRESSURE: 49867000 211.444 438.827 -38.0857 261.615 -500.388 66.8765 140.334 3.27899 -161.01 PRESSAVG: 49867000 104.07 -16.9227 -47.9235 -16.9227 -83.1643 49.2604 -47.9235 49.2604 23.9557 GPRESSAVG: 49867000 102.855 -17.4112 -47.8869 -19.1484 -84.1382 47.9732 -47.5927 49.5618 24.6639 TIMING: 49867000 CPU: 103659, 0.00925371/step Wall: 103659, 0.00925371/step, 0.341873 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49867000 1908.0182 10504.1240 6910.4694 92.5627 -81446.3526 458.6011 0.0000 0.0000 24250.9672 -37321.6099 308.1844 -61572.5771 -37137.2013 309.2508 -176.6294 -149.9848 348933.4194 14.9538 14.4601 PRESSURE: 49867500 727.096 380.17 380.167 380.17 165.768 -217.12 380.167 -217.12 -210.929 GPRESSURE: 49867500 531.211 348.173 298.653 298.179 337.965 -367.677 375.474 -59.6368 -108.444 PRESSAVG: 49867500 21.7374 -18.2356 30.3854 -18.2356 -29.7777 -4.74181 30.3854 -4.74181 25.3926 GPRESSAVG: 49867500 22.4578 -17.3436 30.757 -19.2288 -29.75 -4.48584 31.017 -1.41496 23.5506 TIMING: 49867500 CPU: 103663, 0.00922271/step Wall: 103663, 0.00922271/step, 0.339447 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49867500 1918.3236 10459.3762 6863.9953 85.7125 -81480.2763 423.2242 0.0000 0.0000 24309.0136 -37420.6308 308.9221 -61729.6444 -37240.3707 308.9811 227.3115 253.5774 347623.6101 5.7841 5.4195 PRESSURE: 49868000 -375.366 -319.31 146.373 -319.31 -696.898 79.2797 146.373 79.2797 59.1005 GPRESSURE: 49868000 -368.553 -405.816 -113.268 -370.066 -599.666 111.08 134.053 -119.427 50.0558 PRESSAVG: 49868000 10.0189 -87.3295 6.08952 -87.3295 -11.9044 -9.84986 6.08952 -9.84986 -15.0987 GPRESSAVG: 49868000 9.08452 -86.0557 5.75741 -86.0548 -13.867 -9.07413 5.2782 -10.9661 -13.212 TIMING: 49868000 CPU: 103668, 0.0092224/step Wall: 103668, 0.0092224/step, 0.338155 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49868000 1911.1470 10467.2784 6836.8176 96.6790 -81529.6471 598.0769 0.0000 0.0000 24421.6200 -37198.0281 310.3531 -61619.6481 -37017.2508 309.2276 -337.7212 -306.0545 350657.8581 -5.6614 -5.9981 LDB: ============= START OF LOAD BALANCING ============== 103671 LDB: ============== END OF LOAD BALANCING =============== 103671 LDB: =============== DONE WITH MIGRATION ================ 103671 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103672 LDB: Largest compute 3084 load 0.048084 is 14.6% of average load 0.330093 LDB: Average compute 0.011244 is 3.4% of average load 0.330093 LDB: TIME 103672 LOAD: AVG 0.330093 MAX 0.355008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103672 LOAD: AVG 0.330093 MAX 0.355008 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103672 LOAD: AVG 0.330093 MAX 0.347917 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103672 LDB: =============== DONE WITH MIGRATION ================ 103672 Info: useSync: 1 useProxySync: 0 PRESSURE: 49868500 -110.857 -64.5873 -46.5516 -64.5873 -180.005 177.62 -46.5516 177.62 -373.104 GPRESSURE: 49868500 -33.613 -181.073 -21.4137 -57.535 -253.633 208.621 -71.476 102.028 -289.836 PRESSAVG: 49868500 50.5957 -100.759 -22.7262 -100.759 -72.7729 -25.8367 -22.7262 -25.8367 1.65165 GPRESSAVG: 49868500 50.2102 -102.113 -22.6107 -101.714 -70.05 -25.3157 -23.598 -25.5513 1.2788 TIMING: 49868500 CPU: 103672, 0.00919498/step Wall: 103672, 0.00919498/step, 0.335872 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49868500 1894.0444 10490.2462 6871.0285 91.5870 -81053.2809 253.0121 0.0000 0.0000 24398.6915 -37054.6712 310.0617 -61453.3627 -36881.3730 309.4451 -221.3219 -192.3605 349606.7744 -6.8418 -6.1870 PRESSURE: 49869000 -280.505 210.344 -268.633 210.344 176.234 -80.5483 -268.633 -80.5483 -23.1967 GPRESSURE: 49869000 -197.906 191.878 -356.12 154.78 267.559 29.54 -297.991 -22.7676 -76.3062 PRESSAVG: 49869000 74.8634 -95.9246 23.6173 -95.9246 -145.077 27.2888 23.6173 27.2888 -8.25795 GPRESSAVG: 49869000 73.7687 -94.3194 22.9103 -94.8496 -145.978 28.3727 24.8379 28.6896 -7.41965 TIMING: 49869000 CPU: 103677, 0.00920916/step Wall: 103677, 0.00920916/step, 0.335111 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49869000 1860.1446 10336.4942 6856.1629 93.4791 -81276.6883 418.2480 0.0000 0.0000 24684.4328 -37027.7268 313.6930 -61712.1596 -36833.5669 310.1114 -42.4894 -2.2178 350916.1872 -26.1572 -26.5431 PRESSURE: 49869500 578.747 96.6089 82.7565 96.6089 -365.58 118.092 82.7565 118.092 -443.501 GPRESSURE: 49869500 410.964 -19.4068 16.5215 -52.3389 -228.231 81.1505 141.752 30.2669 -365.807 PRESSAVG: 49869500 25.6097 -10.4835 32.4131 -10.4835 -64.476 27.296 32.4131 27.296 -7.00355 GPRESSAVG: 49869500 26.2385 -12.4025 32.3887 -10.4357 -65.5772 24.2505 32.6717 25.6836 -7.47838 TIMING: 49869500 CPU: 103682, 0.00920793/step Wall: 103682, 0.00920793/step, 0.333788 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49869500 1965.8862 10499.7594 6890.9622 89.3393 -81322.2607 488.0506 0.0000 0.0000 24265.8181 -37122.4449 308.3732 -61388.2630 -36955.4889 310.2536 -76.7781 -61.0246 349952.1633 -15.2899 -15.6057 LDB: ============= START OF LOAD BALANCING ============== 103686 LDB: ============== END OF LOAD BALANCING =============== 103686 LDB: =============== DONE WITH MIGRATION ================ 103686 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103686 LDB: Largest compute 3083 load 0.045613 is 13.8% of average load 0.330759 LDB: Average compute 0.011265 is 3.4% of average load 0.330759 LDB: TIME 103686 LOAD: AVG 0.330759 MAX 0.359343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103686 LOAD: AVG 0.330759 MAX 0.359343 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103686 LOAD: AVG 0.330759 MAX 0.348532 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103686 LDB: =============== DONE WITH MIGRATION ================ 103686 Info: useSync: 1 useProxySync: 0 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 -42.7548 2.50672 -13.0687 2.50672 -11.1455 -132.34 -13.0687 -132.34 -270.147 GPRESSURE: 49870000 -2.38736 30.3758 -40.388 109.42 -151.322 -69.8555 -12.883 -93.1303 -147.985 PRESSAVG: 49870000 21.5162 18.4451 -8.73327 18.4451 -43.747 -1.95151 -8.73327 -1.95151 -27.6084 GPRESSAVG: 49870000 21.499 19.286 -9.96973 18.2193 -43.1657 -1.9744 -10.0224 -2.04585 -27.8394 TIMING: 49870000 CPU: 103686, 0.00931954/step Wall: 103686, 0.00931954/step, 0.336539 hours remaining, 3951.238281 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: 49870000 1946.3194 10526.0909 6928.2590 90.9613 -81409.4066 543.8528 0.0000 0.0000 24408.3802 -36965.5431 310.1849 -61373.9233 -36785.0119 309.9171 -108.0158 -100.5648 349978.5714 -16.6131 -16.5020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49870000 PRESSURE: 49870500 236.794 -44.193 -419.961 -44.193 -80.0345 106.307 -419.961 106.307 -623.799 GPRESSURE: 49870500 165.021 50.8634 -358.081 -138.63 66.5203 199.248 -315.581 -170.133 -636.147 PRESSAVG: 49870500 21.9835 -4.91506 -23.7853 -4.91506 -60.6227 20.9899 -23.7853 20.9899 11.8747 GPRESSAVG: 49870500 22.75 -7.73711 -23.2938 -5.92282 -61.3121 21.275 -24.413 21.1757 11.1917 TIMING: 49870500 CPU: 103691, 0.00933199/step Wall: 103691, 0.00933199/step, 0.335692 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49870500 1896.7293 10412.4638 6897.6684 91.2142 -80959.1656 105.6307 0.0000 0.0000 24079.9612 -37475.4980 306.0113 -61555.4592 -37282.1332 310.1678 -155.6798 -134.8686 349769.5620 -8.9215 -9.1235 PRESSURE: 49871000 110.078 49.416 -323.385 49.416 327.762 -33.0746 -323.385 -33.0746 213.246 GPRESSURE: 49871000 109.964 -25.1564 -344.165 -117.358 306.342 15.7192 -104.562 -58.9653 323.884 PRESSAVG: 49871000 70.5119 -46.4745 -2.4993 -46.4745 -57.7579 -26.5319 -2.4993 -26.5319 -1.70578 GPRESSAVG: 49871000 69.1755 -49.0619 -2.55298 -45.6205 -56.4357 -24.9654 -1.50333 -26.4869 -0.945577 TIMING: 49871000 CPU: 103696, 0.00924497/step Wall: 103696, 0.00924497/step, 0.331278 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49871000 1895.8332 10548.9883 6924.2702 99.7619 -81402.3066 670.8818 0.0000 0.0000 24422.2397 -36840.3316 310.3610 -61262.5713 -36670.3029 310.6710 217.0286 246.7301 350010.8984 3.6827 3.9314 LDB: ============= START OF LOAD BALANCING ============== 103701 LDB: ============== END OF LOAD BALANCING =============== 103701 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103701 LDB: ============= START OF LOAD BALANCING ============== 103701 LDB: Largest compute 3083 load 0.043822 is 13.3% of average load 0.328983 LDB: Average compute 0.011234 is 3.4% of average load 0.328983 LDB: TIME 103701 LOAD: AVG 0.328983 MAX 0.355718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103701 LOAD: AVG 0.328983 MAX 0.355718 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103701 LOAD: AVG 0.328983 MAX 0.346642 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103701 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103701 PRESSURE: 49871500 382.57 -148.085 -205.103 -148.085 66.7061 -109.65 -205.103 -109.65 610.382 GPRESSURE: 49871500 478.917 -69.8534 -216.701 -42.4737 222.335 44.7358 -153.973 -112.697 454.896 PRESSAVG: 49871500 40.8691 -37.5288 -11.7265 -37.5288 -43.7482 91.1725 -11.7265 91.1725 -8.28865 GPRESSAVG: 49871500 41.8867 -37.4996 -9.54095 -37.5341 -45.4359 92.128 -11.4985 92.7737 -8.35018 TIMING: 49871500 CPU: 103700, 0.00933402/step Wall: 103700, 0.00933402/step, 0.333173 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49871500 1907.6041 10392.0586 6871.8844 88.8249 -81312.0883 602.9139 0.0000 0.0000 24551.1906 -36897.6120 311.9997 -61448.8025 -36723.6471 311.6062 353.2195 385.3827 349684.1652 -3.7226 -3.9664 PRESSURE: 49872000 237.331 158.347 -317.613 158.347 -263.041 178.464 -317.613 178.464 200.026 GPRESSURE: 49872000 275.855 302.518 -224.145 193.264 -267.618 388.91 -57.4644 174.007 153.404 PRESSAVG: 49872000 98.0056 2.57163 27.3909 2.57163 -33.3396 22.8517 27.3909 22.8517 -0.5896 GPRESSAVG: 49872000 99.9324 0.343492 28.4948 2.48271 -33.4755 21.5734 27.0829 22.9867 -0.033816 TIMING: 49872000 CPU: 103705, 0.00927983/step Wall: 103705, 0.00927983/step, 0.32995 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49872000 1892.6971 10444.7089 6925.4758 88.2034 -81491.1281 765.7156 0.0000 0.0000 24261.4511 -37112.8762 308.3177 -61374.3273 -36944.0646 311.1087 58.1052 53.8803 350359.9063 21.3588 22.1410 PRESSURE: 49872500 240.866 -355.591 164.717 -355.591 263.938 -410.972 164.717 -410.972 149.131 GPRESSURE: 49872500 185.789 -310.304 238.299 -208.871 265.964 -544.61 33.8263 -213.234 317.904 PRESSAVG: 49872500 30.6971 -18.1496 -28.3398 -18.1496 -84.7177 43.7623 -28.3398 43.7623 -0.82522 GPRESSAVG: 49872500 30.108 -17.0498 -27.7586 -18.8296 -85.6353 42.7893 -30.4458 44.2864 -0.22664 TIMING: 49872500 CPU: 103710, 0.00923822/step Wall: 103710, 0.00923822/step, 0.327187 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49872500 1913.2209 10464.7439 6875.9177 90.8725 -81323.7590 490.5515 0.0000 0.0000 24365.3395 -37123.1130 309.6379 -61488.4525 -36954.2631 309.6967 217.9781 256.5524 349795.1553 -18.2819 -18.5846 LDB: ============= START OF LOAD BALANCING ============== 103716 LDB: ============== END OF LOAD BALANCING =============== 103716 LDB: =============== DONE WITH MIGRATION ================ 103716 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103716 LDB: Largest compute 3083 load 0.045584 is 13.9% of average load 0.329055 LDB: Average compute 0.011234 is 3.4% of average load 0.329055 LDB: TIME 103716 LOAD: AVG 0.329055 MAX 0.359029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103716 LOAD: AVG 0.329055 MAX 0.359029 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103716 LOAD: AVG 0.329055 MAX 0.346932 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103716 LDB: =============== DONE WITH MIGRATION ================ 103716 Info: useSync: 1 useProxySync: 0 PRESSURE: 49873000 271.309 -162.843 -163.101 -162.843 349.954 140.055 -163.101 140.055 476.741 GPRESSURE: 49873000 339.852 -73.4071 -186.974 -189.6 436.33 72.8892 -354.746 116.615 431.05 PRESSAVG: 49873000 86.9197 -24.4817 0.520725 -24.4817 -88.3828 -72.8049 0.520725 -72.8049 -35.7328 GPRESSAVG: 49873000 87.3108 -23.538 -1.62862 -25.1935 -87.6068 -71.8561 0.484414 -75.2554 -35.0946 TIMING: 49873000 CPU: 103714, 0.0092623/step Wall: 103714, 0.0092623/step, 0.326753 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49873000 1818.8006 10358.2607 6939.3312 94.9039 -81420.1967 596.6451 0.0000 0.0000 24285.0823 -37327.1729 308.6180 -61612.2552 -37145.2812 308.5282 366.0015 402.4107 351110.9614 -12.3986 -11.7969 PRESSURE: 49873500 -664.816 65.4762 82.4911 65.4762 -277.944 -68.8717 82.4911 -68.8717 308.916 GPRESSURE: 49873500 -579.383 90.812 -6.25815 164.017 -426.197 -90.5349 98.7874 13.1244 409.673 PRESSAVG: 49873500 93.5924 -20.243 -5.97566 -20.243 -101.84 27.955 -5.97566 27.955 12.1079 GPRESSAVG: 49873500 93.5508 -19.2633 -4.87519 -19.3697 -104.183 26.3229 -5.30086 29.4931 12.9382 TIMING: 49873500 CPU: 103719, 0.00929668/step Wall: 103719, 0.00929668/step, 0.326675 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49873500 1831.3270 10361.9935 6967.6974 92.7511 -81257.9183 471.7934 0.0000 0.0000 24597.6825 -36934.6736 312.5905 -61532.3560 -36756.4185 309.3706 -211.2814 -198.6358 351171.7521 1.2869 0.7687 PRESSURE: 49874000 164.627 406.985 257.689 406.985 -223.192 -34.9522 257.689 -34.9522 -151.036 GPRESSURE: 49874000 166.299 195.193 266.803 430.024 -285.85 -5.98723 208.671 -11.2706 -104.792 PRESSAVG: 49874000 -19.2152 14.807 24.3193 14.807 -29.9818 -63.5058 24.3193 -63.5058 16.5124 GPRESSAVG: 49874000 -20.2731 11.9527 25.3333 14.3276 -28.4099 -62.6249 25.0581 -63.5939 15.4324 TIMING: 49874000 CPU: 103723, 0.0093543/step Wall: 103723, 0.0093543/step, 0.3274 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49874000 1951.5065 10395.6503 6875.1289 95.7364 -81418.4438 572.9318 0.0000 0.0000 24289.3941 -37238.0958 308.6728 -61527.4899 -37062.1898 310.0419 -69.8671 -74.7811 349718.3790 -10.8949 -11.0835 PRESSURE: 49874500 169.292 -197.474 267.339 -197.474 -250.48 200.13 267.339 200.13 -57.0683 GPRESSURE: 49874500 76.6157 -235.716 205.748 -140.775 -89.6114 272.215 283.633 296.113 -36.0953 PRESSAVG: 49874500 34.4843 -5.95125 14.4205 -5.95125 -26.3051 25.9377 14.4205 25.9377 -5.36585 GPRESSAVG: 49874500 35.0314 -4.72054 16.0385 -3.57939 -26.843 27.5651 13.0101 26.341 -4.54613 TIMING: 49874500 CPU: 103728, 0.00929665/step Wall: 103728, 0.00929665/step, 0.324091 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49874500 1870.9827 10569.2146 6851.5474 88.9915 -81316.6128 567.3320 0.0000 0.0000 24437.7778 -36930.7666 310.5585 -61368.5444 -36763.6267 311.0746 -46.0855 -16.3637 349244.0340 0.9378 1.2141 LDB: ============= START OF LOAD BALANCING ============== 103731 LDB: ============== END OF LOAD BALANCING =============== 103731 LDB: =============== DONE WITH MIGRATION ================ 103731 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103731 LDB: Largest compute 454 load 0.042115 is 12.8% of average load 0.330185 LDB: Average compute 0.011273 is 3.4% of average load 0.330185 LDB: TIME 103731 LOAD: AVG 0.330185 MAX 0.357364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103731 LOAD: AVG 0.330185 MAX 0.357364 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103731 LOAD: AVG 0.330185 MAX 0.347765 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103731 LDB: =============== DONE WITH MIGRATION ================ 103731 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49875000 WRITING COORDINATES TO RESTART FILE AT STEP 49875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49875000 399.207 -444.213 -200.044 -444.213 583.912 -79.8697 -200.044 -79.8697 204.666 GPRESSURE: 49875000 391.186 -271.712 -161.247 -371.392 740.139 2.33835 -58.591 44.3546 144.228 PRESSAVG: 49875000 39.7036 -7.24762 -13.6086 -7.24762 -59.6413 16.325 -13.6086 16.325 26.2161 GPRESSAVG: 49875000 40.8481 -5.78699 -15.1197 -9.10507 -58.1318 14.7328 -15.5041 17.866 24.438 TIMING: 49875000 CPU: 103733, 0.0093131/step Wall: 103733, 0.0093131/step, 0.323371 hours remaining, 3951.238281 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: 49875000 1936.1523 10369.0811 6893.7081 77.0824 -81573.2164 685.9660 0.0000 0.0000 24484.6832 -37126.5433 311.1545 -61611.2265 -36947.7437 310.9327 395.9282 425.1843 349584.7570 2.0928 2.3847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49875000 PRESSURE: 49875500 -15.13 -236.51 -320.14 -236.51 14.7039 -198.895 -320.14 -198.895 -104.046 GPRESSURE: 49875500 -17.1376 -151.14 -196.829 -199.346 -43.6756 35.8231 -315.765 -94.1823 -3.52386 PRESSAVG: 49875500 46.1839 -17.8634 -74.0068 -17.8634 -28.4499 5.03924 -74.0068 5.03924 13.4873 GPRESSAVG: 49875500 47.8466 -17.3022 -71.2104 -18.7078 -28.3799 5.07288 -73.5022 5.16567 13.5774 TIMING: 49875500 CPU: 103737, 0.00925524/step Wall: 103737, 0.00925524/step, 0.320077 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49875500 1907.5131 10448.4200 6909.5638 98.8349 -81086.7603 396.2582 0.0000 0.0000 24343.4842 -36982.6861 309.3602 -61326.1703 -36810.5389 310.7139 -34.8239 -21.4457 350672.1311 10.4071 11.0147 PRESSURE: 49876000 200.807 89.1437 -116.065 89.1437 437.824 277.497 -116.065 277.497 340.947 GPRESSURE: 49876000 112.529 176.528 -70.0061 -71.3421 485.353 348.584 -108.439 180.201 447.488 PRESSAVG: 49876000 5.03903 -16.3512 -12.114 -16.3512 1.52206 -35.8864 -12.114 -35.8864 7.3248 GPRESSAVG: 49876000 2.28835 -17.4096 -13.4047 -17.1294 -0.0323306 -35.2652 -11.6118 -36.5848 6.60069 TIMING: 49876000 CPU: 103742, 0.00927821/step Wall: 103742, 0.00927821/step, 0.319583 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49876000 1929.3502 10415.9990 6882.3617 89.6209 -81483.1842 856.2822 0.0000 0.0000 24338.6608 -36970.9094 309.2989 -61309.5702 -36804.8763 309.9736 326.5257 348.4566 350247.2598 4.6286 2.9522 LDB: ============= START OF LOAD BALANCING ============== 103745 LDB: ============== END OF LOAD BALANCING =============== 103745 LDB: =============== DONE WITH MIGRATION ================ 103745 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103746 LDB: Largest compute 454 load 0.043143 is 13.2% of average load 0.327317 LDB: Average compute 0.011203 is 3.4% of average load 0.327317 LDB: TIME 103746 LOAD: AVG 0.327317 MAX 0.351577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103746 LOAD: AVG 0.327317 MAX 0.351577 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103746 LOAD: AVG 0.327317 MAX 0.344608 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103746 LDB: =============== DONE WITH MIGRATION ================ 103746 Info: useSync: 1 useProxySync: 0 PRESSURE: 49876500 -40.6779 -93.9577 10.0568 -93.9577 -712.69 258.569 10.0568 258.569 -24.2848 GPRESSURE: 49876500 -27.0265 -257.555 88.6385 -110.407 -603.307 122.98 -32.0122 119.908 -59.4445 PRESSAVG: 49876500 62.5704 -4.604 33.5933 -4.604 -90.8169 -2.37925 33.5933 -2.37925 17.9102 GPRESSAVG: 49876500 64.293 -5.85861 35.8142 -6.29175 -91.0221 -3.485 31.5969 -2.373 17.1107 TIMING: 49876500 CPU: 103747, 0.00922952/step Wall: 103747, 0.00922952/step, 0.316624 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49876500 1908.0368 10363.4404 6903.0588 102.6205 -81233.9202 514.7451 0.0000 0.0000 24541.1166 -36900.9020 311.8717 -61442.0186 -36725.5005 309.9473 -259.2175 -229.9261 351867.0843 -3.4454 -3.2061 PRESSURE: 49877000 -551.697 62.9842 -435.085 62.9842 -318.797 44.3903 -435.085 44.3903 -204.164 GPRESSURE: 49877000 -373.719 220.5 -401.048 -17.7504 -325.847 -10.0491 -456.021 -25.4433 -244.395 PRESSAVG: 49877000 91.7623 -33.5167 -8.04873 -33.5167 -53.24 16.4247 -8.04873 16.4247 0.205831 GPRESSAVG: 49877000 90.8319 -33.7783 -8.01096 -32.173 -53.0629 16.6706 -6.70062 17.7084 0.473399 TIMING: 49877000 CPU: 103751, 0.00925619/step Wall: 103751, 0.00925619/step, 0.316253 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49877000 1910.8202 10527.9619 6881.8090 99.2011 -81197.2533 387.2157 0.0000 0.0000 24316.7068 -37073.5385 309.0199 -61390.2453 -36903.1444 310.7756 -358.2194 -314.6534 350909.5341 12.9094 12.7474 PRESSURE: 49877500 -350.172 -66.8471 -317.851 -66.8471 100.047 -181.251 -317.851 -181.251 92.235 GPRESSURE: 49877500 -234.986 47.969 -325.527 -128.688 98.7945 -85.0405 -177.061 -76.1683 99.8771 PRESSAVG: 49877500 21.022 22.551 50.5561 22.551 -27.6155 -68.5154 50.5561 -68.5154 -4.65933 GPRESSAVG: 49877500 21.9941 22.3059 50.5984 21.6557 -28.3847 -67.4993 50.1039 -68.069 -5.41517 TIMING: 49877500 CPU: 103756, 0.00928247/step Wall: 103756, 0.00928247/step, 0.315862 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49877500 1852.1940 10497.1633 6898.4701 100.8316 -81399.3746 580.9841 0.0000 0.0000 24376.7228 -37093.0087 309.7826 -61469.7314 -36904.3149 310.3051 -52.6301 -12.1049 349640.1797 -3.7509 -3.9353 LDB: ============= START OF LOAD BALANCING ============== 103760 LDB: ============== END OF LOAD BALANCING =============== 103760 LDB: =============== DONE WITH MIGRATION ================ 103760 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103761 LDB: Largest compute 282 load 0.041693 is 12.6% of average load 0.330371 LDB: Average compute 0.011259 is 3.4% of average load 0.330371 LDB: TIME 103761 LOAD: AVG 0.330371 MAX 0.36189 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103761 LOAD: AVG 0.330371 MAX 0.36189 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103761 LOAD: AVG 0.330371 MAX 0.34813 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103761 LDB: =============== DONE WITH MIGRATION ================ 103761 Info: useSync: 1 useProxySync: 0 PRESSURE: 49878000 419.137 -83.2388 -101.666 -83.2388 -276.093 -274.201 -101.666 -274.201 287.39 GPRESSURE: 49878000 377.946 -121.729 -91.0601 -136.468 -159.545 -105.094 3.3248 -294.015 323.829 PRESSAVG: 49878000 51.9291 -48.9267 16.6023 -48.9267 10.4282 -63.8859 16.6023 -63.8859 12.3952 GPRESSAVG: 49878000 51.0225 -46.5079 17.5138 -50.7097 10.9216 -64.3419 14.7934 -63.0535 12.63 TIMING: 49878000 CPU: 103761, 0.00932784/step Wall: 103761, 0.00932784/step, 0.31611 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49878000 1896.4079 10434.8957 6891.9594 103.1900 -81350.7803 637.1250 0.0000 0.0000 24390.3921 -36996.8101 309.9563 -61387.2022 -36817.2752 310.5542 143.4778 180.7434 350536.0441 24.9175 24.8580 PRESSURE: 49878500 -93.4463 77.8695 -179.262 77.8695 -67.1089 130.229 -179.262 130.229 385.468 GPRESSURE: 49878500 -50.6774 -81.7055 -84.5979 46.13 -63.9602 141.85 -143.583 211.026 314.359 PRESSAVG: 49878500 60.6832 4.97541 15.4947 4.97541 -70.1791 50.5894 15.4947 50.5894 16.9576 GPRESSAVG: 49878500 62.7516 4.98838 16.1895 3.13913 -70.2583 49.4882 14.3724 50.6973 17.2831 TIMING: 49878500 CPU: 103765, 0.00927624/step Wall: 103765, 0.00927624/step, 0.313073 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49878500 1930.3079 10472.4055 6865.3456 109.9798 -81115.4180 406.0837 0.0000 0.0000 24508.3489 -36822.9467 311.4553 -61331.2956 -36637.3073 310.6824 74.9710 66.5737 350736.8874 2.4873 3.2588 PRESSURE: 49879000 258.186 -186.727 146.133 -186.727 -326.107 54.4444 146.133 54.4444 -189.652 GPRESSURE: 49879000 116.869 -122.616 179.513 -126.188 -388.396 146.612 -87.4243 -201.75 55.05 PRESSAVG: 49879000 -0.456785 -19.455 -18.2579 -19.455 -17.9929 -58.091 -18.2579 -58.091 -9.30586 GPRESSAVG: 49879000 -0.204379 -21.0464 -19.4273 -17.9344 -18.5656 -57.4873 -15.9407 -57.6511 -9.15061 TIMING: 49879000 CPU: 103770, 0.00927917/step Wall: 103770, 0.00927917/step, 0.311883 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49879000 1923.2304 10477.2839 6890.8044 94.1859 -81620.5485 662.7699 0.0000 0.0000 24523.6385 -37048.6354 311.6496 -61572.2740 -36874.1313 310.6873 -85.8576 -72.1593 349274.4883 -9.2518 -9.3069 LDB: ============= START OF LOAD BALANCING ============== 103775 LDB: ============== END OF LOAD BALANCING =============== 103775 LDB: =============== DONE WITH MIGRATION ================ 103775 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103776 LDB: Largest compute 216 load 0.043274 is 13.1% of average load 0.330629 LDB: Average compute 0.011312 is 3.4% of average load 0.330629 LDB: TIME 103776 LOAD: AVG 0.330629 MAX 0.36144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103776 LOAD: AVG 0.330629 MAX 0.36144 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103776 LOAD: AVG 0.330629 MAX 0.348309 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103776 LDB: =============== DONE WITH MIGRATION ================ 103776 Info: useSync: 1 useProxySync: 0 PRESSURE: 49879500 -495.078 -45.9459 395.521 -45.9459 -405.464 -94.3155 395.521 -94.3155 -179.273 GPRESSURE: 49879500 -512.846 10.831 262.604 55.6944 -315.418 -83.7017 452.005 92.3465 -212.617 PRESSAVG: 49879500 0.574384 -22.1848 -20.433 -22.1848 46.7053 6.32619 -20.433 6.32619 -48.3901 GPRESSAVG: 49879500 0.726464 -23.2983 -21.0739 -20.9813 47.9318 5.32915 -19.5224 7.91169 -47.5682 TIMING: 49879500 CPU: 103775, 0.0093082/step Wall: 103775, 0.0093082/step, 0.311566 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49879500 1953.9948 10444.8125 6938.0511 93.3002 -81330.6605 334.7909 0.0000 0.0000 24323.8460 -37241.8652 309.1106 -61565.7112 -37061.2140 309.8589 -359.9381 -346.9602 348950.0585 -0.3701 0.3634 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 564.172 -16.0491 -505.24 -16.0491 -566.935 -213.916 -505.24 -213.916 349.393 GPRESSURE: 49880000 568.457 133.504 -379.114 -190.19 -531.768 -20.5462 -318.644 -124.121 318.676 PRESSAVG: 49880000 2.98547 -80.5826 18.9116 -80.5826 -6.90342 9.55556 18.9116 9.55556 13.2684 GPRESSAVG: 49880000 3.75359 -78.7097 19.8055 -81.2483 -8.96548 10.94 21.3273 9.23377 13.7432 TIMING: 49880000 CPU: 103779, 0.0093311/step Wall: 103779, 0.0093311/step, 0.311037 hours remaining, 3951.238281 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: 49880000 1906.6722 10492.9563 6876.4169 94.0488 -81463.8011 535.3333 0.0000 0.0000 24434.3866 -37123.9869 310.5154 -61558.3734 -36952.3559 309.7048 115.5434 118.4549 348909.2669 3.1168 2.8438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49880000 PRESSURE: 49880500 231.18 252.481 -326.741 252.481 61.1788 -168.864 -326.741 -168.864 297.297 GPRESSURE: 49880500 362.262 194.601 -368.262 80.0466 99.0851 -284.395 -329.62 -99.8566 167.255 PRESSAVG: 49880500 58.5051 -17.6719 -31.2597 -17.6719 -82.2579 53.5229 -31.2597 53.5229 -0.447779 GPRESSAVG: 49880500 57.6465 -18.5869 -30.1584 -18.6786 -82.0011 53.5675 -33.3042 53.5923 -1.28382 TIMING: 49880500 CPU: 103784, 0.00934313/step Wall: 103784, 0.00934313/step, 0.31014 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49880500 1934.2086 10552.5297 6873.5362 87.9242 -81521.0294 652.2031 0.0000 0.0000 24414.8029 -37005.8247 310.2665 -61420.6276 -36827.5804 310.5432 196.5520 209.5343 349463.4281 -8.0668 -8.5461 LDB: ============= START OF LOAD BALANCING ============== 103790 LDB: ============== END OF LOAD BALANCING =============== 103790 LDB: =============== DONE WITH MIGRATION ================ 103790 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103790 LDB: Largest compute 3083 load 0.045374 is 13.8% of average load 0.329703 LDB: Average compute 0.011274 is 3.4% of average load 0.329703 LDB: TIME 103790 LOAD: AVG 0.329703 MAX 0.362002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103790 LOAD: AVG 0.329703 MAX 0.362002 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103790 LOAD: AVG 0.329703 MAX 0.347136 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103790 LDB: =============== DONE WITH MIGRATION ================ 103790 Info: useSync: 1 useProxySync: 0 PRESSURE: 49881000 -556.405 69.0567 396.504 69.0567 -780.886 370.556 396.504 370.556 -113.595 GPRESSURE: 49881000 -515.824 48.2555 257.853 35.091 -644.364 201.554 359.664 555.494 -184.565 PRESSAVG: 49881000 38.2926 8.9357 71.5339 8.9357 -83.209 -0.97286 71.5339 -0.97286 -1.38515 GPRESSAVG: 49881000 38.8405 9.5649 70.9699 8.43393 -83.9683 0.786188 71.7728 -5.46369 -0.813579 TIMING: 49881000 CPU: 103789, 0.00942958/step Wall: 103789, 0.00942958/step, 0.3117 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49881000 1980.7297 10425.3435 6925.3036 101.3965 -81409.5980 571.2281 0.0000 0.0000 24511.5944 -36894.0023 311.4965 -61405.5966 -36715.3576 310.8916 -483.6288 -448.2510 350098.7304 -15.4338 -15.3138 PRESSURE: 49881500 -581.591 143.684 67.3621 143.684 -675.491 -261.773 67.3621 -261.773 -104.318 GPRESSURE: 49881500 -518.413 181.485 216.214 79.5568 -574.204 -258.642 -32.9998 -226.679 -207.601 PRESSAVG: 49881500 28.7315 12.1061 53.8003 12.1061 -7.37757 8.77213 53.8003 8.77213 -4.52823 GPRESSAVG: 49881500 27.7456 11.3564 55.5105 12.3506 -7.99628 9.46275 52.2296 8.87658 -3.4706 TIMING: 49881500 CPU: 103793, 0.00926882/step Wall: 103793, 0.00926882/step, 0.305099 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49881500 1921.6249 10542.2350 6884.7914 97.7271 -81530.2457 616.8039 0.0000 0.0000 24565.0786 -36901.9848 312.1762 -61467.0634 -36726.0231 311.1545 -453.8000 -433.4064 348867.9060 5.6086 5.4262 PRESSURE: 49882000 640.185 -517.344 -141.109 -517.344 -222.739 224.266 -141.109 224.266 -350.486 GPRESSURE: 49882000 583.597 -340.821 -146.773 -547.519 -173.223 324.202 -328.846 264.214 -300.927 PRESSAVG: 49882000 35.764 -25.8386 5.59263 -25.8386 -22.7302 13.2725 5.59263 13.2725 -16.2327 GPRESSAVG: 49882000 37.0573 -24.0578 5.03981 -27.3898 -21.0248 13.7564 6.33973 14.1474 -15.6949 TIMING: 49882000 CPU: 103798, 0.00921703/step Wall: 103798, 0.00921703/step, 0.302114 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49882000 1886.0577 10439.3549 6888.7732 92.4134 -81493.1106 667.0734 0.0000 0.0000 24640.7540 -36878.6839 313.1379 -61519.4380 -36694.1146 311.2640 22.3201 36.4822 350082.9055 -1.0663 0.1125 PRESSURE: 49882500 -316.697 -254.105 13.2835 -254.105 179.779 77.0941 13.2835 77.0941 -534.617 GPRESSURE: 49882500 -245.91 -99.9981 13.3139 -311.089 147.739 -57.2393 32.9068 -10.0177 -432.536 PRESSAVG: 49882500 -7.0386 -19.4603 19.4165 -19.4603 -25.1937 23.6795 19.4165 23.6795 -0.657141 GPRESSAVG: 49882500 -5.9581 -20.3545 19.8021 -18.9166 -24.6813 25.946 18.8593 22.8251 -0.813473 TIMING: 49882500 CPU: 103802, 0.0092946/step Wall: 103802, 0.0092946/step, 0.303366 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49882500 1890.6151 10440.3938 6880.7137 91.4822 -81554.4040 712.5232 0.0000 0.0000 24375.9888 -37162.6872 309.7732 -61538.6760 -36991.9764 310.9756 -223.8449 -176.9020 349558.0045 -10.9631 -10.4843 LDB: ============= START OF LOAD BALANCING ============== 103805 LDB: ============== END OF LOAD BALANCING =============== 103805 LDB: =============== DONE WITH MIGRATION ================ 103805 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103805 LDB: Largest compute 454 load 0.045742 is 13.9% of average load 0.330177 LDB: Average compute 0.011254 is 3.4% of average load 0.330177 LDB: TIME 103805 LOAD: AVG 0.330177 MAX 0.355376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103805 LOAD: AVG 0.330177 MAX 0.355376 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103805 LOAD: AVG 0.330177 MAX 0.347754 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103805 LDB: =============== DONE WITH MIGRATION ================ 103805 Info: useSync: 1 useProxySync: 0 PRESSURE: 49883000 312.074 453.881 281.78 453.881 420.711 -273.928 281.78 -273.928 -483.064 GPRESSURE: 49883000 263.51 236.04 223.752 558.906 350.009 -343.923 -122.949 -263.472 -312.307 PRESSAVG: 49883000 -31.667 -4.38804 14.0906 -4.38804 -2.19619 23.4374 14.0906 23.4374 -40.8613 GPRESSAVG: 49883000 -34.3026 -6.01042 14.5297 -3.04321 0.33581 24.094 12.4845 23.157 -40.209 TIMING: 49883000 CPU: 103807, 0.00930777/step Wall: 103807, 0.00930777/step, 0.302502 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49883000 1921.1236 10389.4557 6895.2624 78.1774 -81400.7912 637.4239 0.0000 0.0000 24198.7692 -37280.5791 307.5211 -61479.3483 -37106.2089 309.6182 83.2404 100.4038 350313.3506 -24.9082 -24.7253 PRESSURE: 49883500 -634.818 233.846 -310.409 233.846 -769.113 255.498 -310.409 255.498 -436.172 GPRESSURE: 49883500 -667.782 227.409 -294.816 141.014 -624.067 149.798 -136.854 204.691 -506.478 PRESSAVG: 49883500 -34.0915 19.294 -31.3346 19.294 -6.55288 53.6966 -31.3346 53.6966 -13.5431 GPRESSAVG: 49883500 -34.2561 19.5391 -32.4968 18.3081 -6.3055 54.1149 -31.0646 53.8966 -15.4221 TIMING: 49883500 CPU: 103812, 0.00925605/step Wall: 103812, 0.00925605/step, 0.299536 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49883500 1957.2122 10423.1005 6934.1078 89.9095 -81249.3131 303.1870 0.0000 0.0000 24404.2426 -37137.5534 310.1323 -61541.7960 -36958.2551 309.4806 -613.3676 -599.4425 350369.8546 -18.0625 -18.6612 PRESSURE: 49884000 -212.846 -16.8768 -384.341 -16.8768 -233.631 37.3373 -384.341 37.3373 -15.341 GPRESSURE: 49884000 -109.065 -101.892 -190.26 -110.506 -105.913 -77.4665 -438.338 113.748 -193.201 PRESSAVG: 49884000 -36.6271 30.9503 -50.6241 30.9503 23.0495 -39.1588 -50.6241 -39.1588 2.16462 GPRESSAVG: 49884000 -35.9562 30.8456 -51.4526 29.2473 20.7219 -36.5615 -51.9372 -38.6481 2.07091 TIMING: 49884000 CPU: 103816, 0.00925088/step Wall: 103816, 0.00925088/step, 0.298084 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49884000 1888.4884 10510.6352 6945.9775 91.0451 -81604.2570 641.2598 0.0000 0.0000 24196.2286 -37330.6225 307.4888 -61526.8510 -37154.4288 309.5276 -153.9393 -136.0600 349425.1663 -3.8043 -4.3878 LDB: ============= START OF LOAD BALANCING ============== 103820 LDB: ============== END OF LOAD BALANCING =============== 103820 LDB: =============== DONE WITH MIGRATION ================ 103820 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103820 LDB: Largest compute 3084 load 0.043350 is 13.2% of average load 0.329035 LDB: Average compute 0.011301 is 3.4% of average load 0.329035 LDB: TIME 103820 LOAD: AVG 0.329035 MAX 0.356494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103820 LOAD: AVG 0.329035 MAX 0.356494 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103820 LOAD: AVG 0.329035 MAX 0.346778 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103820 LDB: =============== DONE WITH MIGRATION ================ 103820 Info: useSync: 1 useProxySync: 0 PRESSURE: 49884500 586.336 5.70964 62.7528 5.70964 137.83 -237.257 62.7528 -237.257 -175.153 GPRESSURE: 49884500 580.426 131.925 121.341 59.693 197.422 -92.9085 189.098 -177.063 -147.438 PRESSAVG: 49884500 8.49837 35.9437 7.97271 35.9437 -15.3042 12.1669 7.97271 12.1669 3.94452 GPRESSAVG: 49884500 7.23206 34.8146 8.97023 36.004 -14.5845 11.6506 7.82106 11.521 2.5481 TIMING: 49884500 CPU: 103821, 0.00927637/step Wall: 103821, 0.00927637/step, 0.297617 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49884500 1868.5977 10477.1816 6861.1253 93.5364 -81645.8167 676.7145 0.0000 0.0000 24244.2683 -37424.3929 308.0993 -61668.6612 -37248.6209 308.7001 183.0043 210.1365 348986.9326 -0.9538 -1.6014 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 -215.681 427.935 61.1378 427.935 -102.065 -80.5174 61.1378 -80.5174 638.809 GPRESSURE: 49885000 -190.608 181.797 59.1442 232.689 -7.0776 73.1442 -2.38655 -48.318 597.744 PRESSAVG: 49885000 -12.3017 19.0751 24.4054 19.0751 -11.3034 -25.6071 24.4054 -25.6071 11.312 GPRESSAVG: 49885000 -12.2554 19.2078 22.3104 17.683 -10.5709 -26.8779 25.8362 -24.8887 11.6593 TIMING: 49885000 CPU: 103826, 0.00929696/step Wall: 103826, 0.00929696/step, 0.296986 hours remaining, 3951.238281 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: 49885000 1850.0057 10271.4301 6871.2231 88.0405 -81332.2645 492.0030 0.0000 0.0000 24345.8067 -37413.7555 309.3897 -61759.5622 -37237.9785 309.6056 107.0209 133.3526 349671.7873 -4.0977 -3.7223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49885000 PRESSURE: 49885500 26.0784 -93.6944 -96.9127 -93.6944 -9.28599 45.0416 -96.9127 45.0416 71.2845 GPRESSURE: 49885500 66.0441 59.8617 -130.428 -148.306 105.262 -18.316 18.4706 -67.4683 66.1638 PRESSAVG: 49885500 43.0492 22.3366 -18.0583 22.3366 -89.3548 1.14921 -18.0583 1.14921 -12.6261 GPRESSAVG: 49885500 42.9808 21.8043 -17.1698 22.1719 -90.2035 0.561178 -18.8594 2.20072 -11.4429 TIMING: 49885500 CPU: 103830, 0.00924893/step Wall: 103830, 0.00924893/step, 0.294167 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49885500 1885.9809 10331.8424 6823.6624 87.6149 -81650.7104 822.1219 0.0000 0.0000 24338.1753 -37361.3125 309.2927 -61699.4879 -37192.8048 308.4632 29.3590 79.1566 349783.0396 -19.6439 -19.5552 LDB: ============= START OF LOAD BALANCING ============== 103835 LDB: ============== END OF LOAD BALANCING =============== 103835 LDB: =============== DONE WITH MIGRATION ================ 103835 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103835 LDB: Largest compute 454 load 0.045066 is 13.6% of average load 0.330422 LDB: Average compute 0.011286 is 3.4% of average load 0.330422 LDB: TIME 103835 LOAD: AVG 0.330422 MAX 0.359968 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103835 LOAD: AVG 0.330422 MAX 0.359968 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103835 LOAD: AVG 0.330422 MAX 0.348221 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103835 LDB: =============== DONE WITH MIGRATION ================ 103835 Info: useSync: 1 useProxySync: 0 PRESSURE: 49886000 -322.452 102.48 239.957 102.48 380.333 -54.7466 239.957 -54.7466 -254.955 GPRESSURE: 49886000 -216.442 72.6806 131.47 60.0271 250.505 -25.0081 -60.4633 29.3665 -119.548 PRESSAVG: 49886000 -26.3676 33.0254 -5.10361 33.0254 21.1469 34.6136 -5.10361 34.6136 12.4958 GPRESSAVG: 49886000 -25.9651 32.0477 -4.03871 33.559 20.0231 35.8431 -5.91928 33.7643 13.5302 TIMING: 49886000 CPU: 103835, 0.0092941/step Wall: 103835, 0.0092941/step, 0.294313 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49886000 1911.3595 10479.3208 6851.6145 94.2117 -81102.2624 455.2912 0.0000 0.0000 24417.6222 -36892.8424 310.3023 -61310.4647 -36720.0616 309.9090 -65.6915 -28.4948 350527.6575 2.4250 2.5294 PRESSURE: 49886500 -214.969 56.5783 83.1827 56.5783 -609.214 -61.4357 83.1827 -61.4357 -278.964 GPRESSURE: 49886500 -289.902 108.975 119.2 210.032 -515.472 -108.192 76.8959 9.83776 -212 PRESSAVG: 49886500 -67.7572 24.1929 16.8963 24.1929 73.4817 14.1583 16.8963 14.1583 6.10021 GPRESSAVG: 49886500 -68.3951 24.1298 16.4272 24.052 75.9329 13.8409 16.6645 15.1623 7.17274 TIMING: 49886500 CPU: 103840, 0.00922819/step Wall: 103840, 0.00922819/step, 0.290944 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49886500 1961.7374 10418.9351 6937.1719 101.3973 -81480.3635 453.9437 0.0000 0.0000 24577.5133 -37029.6648 312.3342 -61607.1781 -36849.8592 310.1829 -367.7159 -339.1243 349800.7749 3.9416 4.9035 PRESSURE: 49887000 93.1928 -12.3949 106.043 -12.3949 490.823 65.8999 106.043 65.8999 115.616 GPRESSURE: 49887000 301.768 -34.349 -26.0266 -229.541 412.658 230.644 -78.1248 42.5587 87.0713 PRESSAVG: 49887000 -16.7153 -8.24688 3.49167 -8.24688 -31.9045 -5.95141 3.49167 -5.95141 -3.77086 GPRESSAVG: 49887000 -16.9444 -7.3508 2.80739 -7.07742 -33.625 -6.02574 2.72608 -5.88402 -2.26026 TIMING: 49887000 CPU: 103844, 0.00924649/step Wall: 103844, 0.00924649/step, 0.290237 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49887000 1998.6394 10483.3757 6927.0229 94.7558 -81333.8516 421.5651 0.0000 0.0000 24504.6168 -36903.8759 311.4079 -61408.4927 -36731.1490 311.0074 233.2104 267.1657 349521.8273 -17.4636 -17.6099 LDB: ============= START OF LOAD BALANCING ============== 103849 LDB: ============== END OF LOAD BALANCING =============== 103849 LDB: =============== DONE WITH MIGRATION ================ 103849 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103850 LDB: Largest compute 454 load 0.044469 is 13.6% of average load 0.327796 LDB: Average compute 0.011236 is 3.4% of average load 0.327796 LDB: TIME 103850 LOAD: AVG 0.327796 MAX 0.351642 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103850 LOAD: AVG 0.327796 MAX 0.351642 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103850 LOAD: AVG 0.327796 MAX 0.345086 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103850 LDB: =============== DONE WITH MIGRATION ================ 103850 Info: useSync: 1 useProxySync: 0 PRESSURE: 49887500 169.749 345.412 -51.7454 345.412 -729.616 -135.225 -51.7454 -135.225 161.376 GPRESSURE: 49887500 320.026 300.053 -41.219 177.991 -702.675 -106.579 88.727 -89.9072 54.6142 PRESSAVG: 49887500 -17.6309 22.0384 -16.9061 22.0384 13.6592 12.4405 -16.9061 12.4405 -15.4381 GPRESSAVG: 49887500 -20.0634 22.5461 -15.3982 19.1156 12.6272 14.7231 -16.951 12.6922 -15.4064 TIMING: 49887500 CPU: 103849, 0.00928596/step Wall: 103849, 0.00928596/step, 0.290186 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49887500 1874.3751 10479.3137 6850.3322 86.6414 -81294.1042 500.6542 0.0000 0.0000 24390.7969 -37111.9908 309.9614 -61502.7876 -36935.2241 310.4057 -132.8303 -109.3452 350326.5157 -6.4699 -7.6142 PRESSURE: 49888000 321.451 53.0358 14.5486 53.0358 -54.6107 -346.777 14.5486 -346.777 -22.6592 GPRESSURE: 49888000 392.65 67.2423 -43.1668 111.563 -103.402 -363.594 155.566 -145.326 -4.54308 PRESSAVG: 49888000 26.706 -32.2809 -24.4908 -32.2809 6.66036 -0.840329 -24.4908 -0.840329 -6.39217 GPRESSAVG: 49888000 26.6029 -31.8882 -27.1501 -31.8096 5.77964 -0.586165 -25.7969 0.653976 -8.32746 TIMING: 49888000 CPU: 103853, 0.0092337/step Wall: 103853, 0.0092337/step, 0.287271 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49888000 1807.2989 10436.5029 6850.7128 87.0408 -81151.3339 452.1589 0.0000 0.0000 24410.9845 -37106.6351 310.2180 -61517.6196 -36923.4208 310.0304 81.3939 94.9013 350164.7363 8.9914 8.0184 PRESSURE: 49888500 -300.893 228.358 -0.12001 228.358 21.6235 327.22 -0.12001 327.22 -199.935 GPRESSURE: 49888500 -213.064 184.177 81.2789 184.214 158.931 398.957 -37.8002 192.025 -360.072 PRESSAVG: 49888500 60.8142 93.3753 -34.6685 93.3753 -22.8923 -24.2727 -34.6685 -24.2727 -21.2411 GPRESSAVG: 49888500 58.9517 94.256 -31.7858 93.2774 -22.0184 -23.5868 -35.6802 -25.1743 -20.0563 TIMING: 49888500 CPU: 103858, 0.00924165/step Wall: 103858, 0.00924165/step, 0.286234 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49888500 1935.3706 10472.1153 6855.9906 75.8353 -81202.8332 410.6084 0.0000 0.0000 24308.2745 -37144.6384 308.9127 -61452.9130 -36973.0456 310.1795 -159.7346 -138.0686 349910.0893 5.5603 5.6257 LDB: ============= START OF LOAD BALANCING ============== 103864 LDB: ============== END OF LOAD BALANCING =============== 103864 LDB: =============== DONE WITH MIGRATION ================ 103864 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103865 LDB: Largest compute 238 load 0.042625 is 12.9% of average load 0.330064 LDB: Average compute 0.011281 is 3.4% of average load 0.330064 LDB: TIME 103865 LOAD: AVG 0.330064 MAX 0.360573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103865 LOAD: AVG 0.330064 MAX 0.360573 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103865 LOAD: AVG 0.330064 MAX 0.347753 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103865 LDB: =============== DONE WITH MIGRATION ================ 103865 Info: useSync: 1 useProxySync: 0 PRESSURE: 49889000 120.017 -153.11 206.454 -153.11 236.372 26.0811 206.454 26.0811 446.267 GPRESSURE: 49889000 242.3 -175.306 15.6445 -119.213 338.436 -61.6691 -16.4495 112.565 296.552 PRESSAVG: 49889000 -23.6286 -11.2237 58.5117 -11.2237 12.444 -28.3391 58.5117 -28.3391 13.5777 GPRESSAVG: 49889000 -23.6639 -12.2611 57.3405 -8.31678 14.0566 -26.6234 57.3276 -28.803 14.5189 TIMING: 49889000 CPU: 103863, 0.00928274/step Wall: 103863, 0.00928274/step, 0.286218 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49889000 1884.1147 10316.4989 6771.8138 90.5780 -81324.7492 502.3344 0.0000 0.0000 24505.6125 -37253.7968 311.4205 -61759.4094 -37065.4826 309.6066 267.5517 292.4295 348795.8525 0.7977 1.6372 PRESSURE: 49889500 -30.5643 -35.9829 -466.575 -35.9829 133.31 341.021 -466.575 341.021 -133.349 GPRESSURE: 49889500 -6.85743 -102.737 -362.244 177.739 146.666 350.418 -579.907 346.076 -150.168 PRESSAVG: 49889500 -13.2561 -21.028 15.9171 -21.028 -22.7342 -25.8806 15.9171 -25.8806 23.5589 GPRESSAVG: 49889500 -10.1448 -19.2392 16.3177 -23.0839 -23.1886 -25.4168 15.8968 -26.9581 23.4871 TIMING: 49889500 CPU: 103867, 0.00930734/step Wall: 103867, 0.00930733/step, 0.285683 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49889500 1915.7109 10377.0702 6864.0550 73.7552 -81166.9967 453.1094 0.0000 0.0000 24347.7714 -37135.5246 309.4146 -61483.2961 -36951.1414 308.5344 -10.2013 -3.4528 349595.8208 -4.1438 -3.2821 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 -143.82 -103.171 125.836 -103.171 171.645 154.29 125.836 154.29 327.91 GPRESSURE: 49890000 -184.943 -112.633 56.9784 28.8165 302.258 149.406 14.6985 162.219 262.371 PRESSAVG: 49890000 -18.7981 64.3535 -19.3699 64.3535 -37.9911 -16.1196 -19.3699 -16.1196 -3.26589 GPRESSAVG: 49890000 -15.958 64.2892 -18.4853 66.2166 -36.3152 -16.4924 -20.6746 -14.9646 -5.30631 TIMING: 49890000 CPU: 103872, 0.00931212/step Wall: 103872, 0.00931212/step, 0.284537 hours remaining, 3951.238281 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: 49890000 1883.1163 10401.8605 6896.2852 94.1514 -81198.4458 494.6650 0.0000 0.0000 24487.1468 -36941.2205 311.1858 -61428.3672 -36763.9483 310.0723 118.5784 126.5618 350632.7166 -20.0184 -19.1932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49890000 PRESSURE: 49890500 321.301 52.7979 -134.821 52.7979 428.028 3.46728 -134.821 3.46728 221.184 GPRESSURE: 49890500 338.095 -0.0775129 -30.8602 -4.6761 424.104 14.9643 -134.602 83.3758 266.383 PRESSAVG: 49890500 -19.6505 74.8443 64.318 74.8443 20.8695 -36.4155 64.318 -36.4155 0.936362 GPRESSAVG: 49890500 -20.6667 73.2969 64.4235 73.5081 21.6184 -35.9451 61.8088 -39.1031 -1.03016 TIMING: 49890500 CPU: 103877, 0.00933385/step Wall: 103877, 0.00933385/step, 0.283905 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49890500 1957.3654 10475.8240 6869.2941 92.3418 -81551.4766 706.8922 0.0000 0.0000 24436.2444 -37013.5147 310.5390 -61449.7592 -36834.8906 311.0592 323.5043 342.8606 348901.2319 0.7184 -0.0261 LDB: ============= START OF LOAD BALANCING ============== 103879 LDB: ============== END OF LOAD BALANCING =============== 103879 LDB: =============== DONE WITH MIGRATION ================ 103879 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103880 LDB: Largest compute 3084 load 0.045227 is 13.7% of average load 0.329310 LDB: Average compute 0.011250 is 3.4% of average load 0.329310 LDB: TIME 103880 LOAD: AVG 0.32931 MAX 0.356526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103880 LOAD: AVG 0.32931 MAX 0.356526 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103880 LOAD: AVG 0.32931 MAX 0.347221 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103880 LDB: =============== DONE WITH MIGRATION ================ 103880 Info: useSync: 1 useProxySync: 0 PRESSURE: 49891000 -348.001 292.455 203.46 292.455 -234.785 -84.4129 203.46 -84.4129 -174.206 GPRESSURE: 49891000 -230.172 275.717 210.715 186.285 -370.153 -1.70312 44.4878 -28.1808 -122.866 PRESSAVG: 49891000 -44.0674 77.8011 43.8353 77.8011 6.01647 35.0486 43.8353 35.0486 -7.25654 GPRESSAVG: 49891000 -45.8546 77.1188 43.1525 79.9135 5.23342 36.0227 44.3114 35.6918 -6.20821 TIMING: 49891000 CPU: 103881, 0.00937157/step Wall: 103881, 0.00937157/step, 0.28375 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49891000 1925.5393 10501.0903 6871.3068 86.1673 -81384.8847 335.8032 0.0000 0.0000 24443.4421 -37221.5358 310.6304 -61664.9779 -37042.5695 309.8831 -252.3304 -241.0640 348661.1487 -15.1025 -15.6098 PRESSURE: 49891500 85.1294 -267.532 -8.15794 -267.532 -61.7015 12.746 -8.15794 12.746 -369.504 GPRESSURE: 49891500 79.6516 -226.85 32.5809 -47.9911 -91.7833 177.513 7.13786 38.5672 -346.347 PRESSAVG: 49891500 44.7281 51.6282 -13.2014 51.6282 -1.6135 4.40537 -13.2014 4.40537 -25.7798 GPRESSAVG: 49891500 43.758 53.7404 -13.3602 51.1171 -0.206564 4.30034 -13.7769 4.66991 -26.1888 TIMING: 49891500 CPU: 103886, 0.00936074/step Wall: 103886, 0.00936074/step, 0.282122 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49891500 1930.7468 10424.0691 6870.6535 97.0953 -81258.9973 348.8372 0.0000 0.0000 24377.9866 -37209.6089 309.7986 -61587.5955 -37026.2732 309.8576 -115.3588 -119.4929 349207.3385 5.7783 5.7875 PRESSURE: 49892000 -237.558 73.1613 266.435 73.1613 -642.063 -226.631 266.435 -226.631 80.6228 GPRESSURE: 49892000 -183.643 27.9215 435.187 24.4466 -603.673 -62.5279 200.771 89.4483 58.7242 PRESSAVG: 49892000 19.3913 73.4585 48.9892 73.4585 -20.3194 -17.4249 48.9892 -17.4249 25.9424 GPRESSAVG: 49892000 18.1977 74.0108 49.1255 74.8757 -21.5718 -18.4952 48.581 -18.1036 25.5733 TIMING: 49892000 CPU: 103891, 0.00930394/step Wall: 103891, 0.00930394/step, 0.279118 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49892000 1952.1847 10402.1420 6824.6624 84.4600 -81643.6188 636.5965 0.0000 0.0000 24330.6792 -37412.8939 309.1974 -61743.5731 -37226.8766 309.7181 -266.3325 -242.8640 348046.1771 8.3381 7.3997 LDB: ============= START OF LOAD BALANCING ============== 103894 LDB: ============== END OF LOAD BALANCING =============== 103894 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103894 LDB: ============= START OF LOAD BALANCING ============== 103894 LDB: Largest compute 238 load 0.043360 is 13.1% of average load 0.331284 LDB: Average compute 0.011344 is 3.4% of average load 0.331284 LDB: TIME 103894 LOAD: AVG 0.331284 MAX 0.35714 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103894 LOAD: AVG 0.331284 MAX 0.35714 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103894 LOAD: AVG 0.331284 MAX 0.349108 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103894 LDB: =============== DONE WITH MIGRATION ================ 103894 Info: useSync: 1 useProxySync: 0 PRESSURE: 49892500 29.9702 113.972 -327.27 113.972 204.854 -307.308 -327.27 -307.308 -38.7059 GPRESSURE: 49892500 112.428 154.518 -254.991 59.5643 253.452 -270.285 -277.518 -240.002 -67.816 PRESSAVG: 49892500 -14.8724 2.19896 1.10879 2.19896 7.88109 7.87506 1.10879 7.87506 6.85366 GPRESSAVG: 49892500 -13.5569 2.60124 1.26703 1.08874 8.46033 9.50985 0.294543 5.28977 7.64254 TIMING: 49892500 CPU: 103895, 0.00932485/step Wall: 103895, 0.00932485/step, 0.27845 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49892500 1874.0497 10440.0419 6868.7620 88.7263 -81739.6628 658.3014 0.0000 0.0000 24197.0030 -37612.7786 307.4987 -61809.7816 -37442.6218 307.9803 65.3729 99.3547 348678.3053 -0.0459 0.8487 PRESSURE: 49893000 366.434 -1.89401 171.386 -1.89401 154.393 255.298 171.386 255.298 -134.187 GPRESSURE: 49893000 395.821 18.8146 72.7637 -167.452 225.037 301.908 135.665 303.851 -144.487 PRESSAVG: 49893000 51.9414 -43.4012 -27.0044 -43.4012 35.7355 19.8486 -27.0044 19.8486 16.5039 GPRESSAVG: 49893000 51.506 -44.5704 -28.0868 -43.5671 34.9246 19.4059 -25.1507 17.9122 16.1279 TIMING: 49893000 CPU: 103900, 0.00942254/step Wall: 103900, 0.00942254/step, 0.280059 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49893000 1891.1876 10312.2581 6866.0268 92.7573 -81300.9298 498.3749 0.0000 0.0000 24446.0865 -37194.2386 310.6640 -61640.3251 -37015.9820 309.3551 128.8802 158.7902 348292.8711 34.7269 34.1862 PRESSURE: 49893500 366.828 238.171 -20.8518 238.171 -95.2325 -160.851 -20.8518 -160.851 70.621 GPRESSURE: 49893500 394.677 239.906 -134.204 101.031 -124.488 -258.245 56.3978 -125.901 96.1032 PRESSAVG: 49893500 51.1273 79.9687 11.2196 79.9687 -36.339 -15.7472 11.2196 -15.7472 -1.53525 GPRESSAVG: 49893500 50.3144 79.6161 11.3931 81.5802 -36.0583 -15.8156 8.52945 -15.7672 -1.21755 TIMING: 49893500 CPU: 103905, 0.00935682/step Wall: 103905, 0.00935682/step, 0.276806 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49893500 1868.7085 10405.4979 6877.0453 94.1828 -81647.1180 617.9109 0.0000 0.0000 24281.2330 -37502.5396 308.5691 -61783.7726 -37335.2413 308.8218 114.0721 122.0976 348929.1552 4.4177 4.3462 LDB: ============= START OF LOAD BALANCING ============== 103909 LDB: ============== END OF LOAD BALANCING =============== 103909 LDB: =============== DONE WITH MIGRATION ================ 103909 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103909 LDB: Largest compute 3084 load 0.048190 is 14.7% of average load 0.328466 LDB: Average compute 0.011261 is 3.4% of average load 0.328466 LDB: TIME 103909 LOAD: AVG 0.328466 MAX 0.360239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103909 LOAD: AVG 0.328466 MAX 0.360239 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103909 LOAD: AVG 0.328466 MAX 0.346257 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103909 LDB: =============== DONE WITH MIGRATION ================ 103909 Info: useSync: 1 useProxySync: 0 PRESSURE: 49894000 -308.292 114.225 -181.608 114.225 -438.706 -125.414 -181.608 -125.414 -731.092 GPRESSURE: 49894000 -269.141 112.812 -200.327 127.074 -377.864 -185.811 -129.794 -99.0487 -767.786 PRESSAVG: 49894000 1.28239 22.1706 -14.8707 22.1706 -14.6824 -52.2254 -14.8707 -52.2254 -35.2368 GPRESSAVG: 49894000 0.318881 22.7144 -15.4539 23.2233 -14.8958 -53.3776 -14.8889 -49.9472 -33.4817 TIMING: 49894000 CPU: 103909, 0.00933922/step Wall: 103909, 0.00933922/step, 0.274988 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49894000 1886.6264 10491.9590 6932.6166 80.0275 -81175.2866 372.3097 0.0000 0.0000 24369.8262 -37041.9211 309.6949 -61411.7473 -36865.4450 309.2004 -492.6966 -471.5972 350260.2443 -16.2123 -16.0195 PRESSURE: 49894500 820.862 170.601 12.8309 170.601 -173.619 -23.1677 12.8309 -23.1677 391.523 GPRESSURE: 49894500 789.202 156.422 -92.1426 383.413 -19.7843 -12.8926 -51.7214 -74.1534 239.788 PRESSAVG: 49894500 29.8411 49.5881 16.2315 49.5881 -56.9144 -39.5612 16.2315 -39.5612 -10.5033 GPRESSAVG: 49894500 29.6452 50.7427 16.6157 48.6709 -56.8026 -38.9063 15.51 -38.923 -11.7989 TIMING: 49894500 CPU: 103914, 0.0093068/step Wall: 103914, 0.0093068/step, 0.272741 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49894500 1883.7544 10215.4626 6937.2813 97.3996 -81346.5261 551.0136 0.0000 0.0000 24680.4021 -36981.2127 313.6418 -61661.6148 -36802.1920 310.6056 346.2551 336.4017 348789.7242 -12.5255 -12.9854 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 0.157576 212.923 -1.13126 212.923 306.829 -185.5 -1.13126 -185.5 -128.668 GPRESSURE: 49895000 116.156 219.567 -91.7697 308.602 154.081 -271.172 124.915 -308.706 -49.6431 PRESSAVG: 49895000 51.4333 20.6688 -24.7689 20.6688 -18.0592 -36.1791 -24.7689 -36.1791 -7.07562 GPRESSAVG: 49895000 51.1141 21.139 -25.1705 18.7761 -18.5867 -35.0705 -24.8108 -34.1565 -4.7435 TIMING: 49895000 CPU: 103919, 0.00938614/step Wall: 103919, 0.00938614/step, 0.273762 hours remaining, 3951.238281 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: 49895000 1890.9088 10539.3077 6843.9098 96.4112 -81116.6055 498.8187 0.0000 0.0000 24168.2318 -37079.0174 307.1330 -61247.2493 -36900.7672 310.4608 59.4397 73.5313 350665.1468 8.7662 9.2613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49895000 LDB: ============= START OF LOAD BALANCING ============== 103924 LDB: ============== END OF LOAD BALANCING =============== 103924 LDB: =============== DONE WITH MIGRATION ================ 103924 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103924 LDB: Largest compute 3083 load 0.048001 is 14.5% of average load 0.330597 LDB: Average compute 0.011263 is 3.4% of average load 0.330597 LDB: TIME 103924 LOAD: AVG 0.330597 MAX 0.358873 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103924 LOAD: AVG 0.330597 MAX 0.358873 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103924 LOAD: AVG 0.330597 MAX 0.348176 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103924 LDB: =============== DONE WITH MIGRATION ================ 103924 Info: useSync: 1 useProxySync: 0 PRESSURE: 49895500 241.04 180.336 -281.457 180.336 36.3823 -169.484 -281.457 -169.484 82.5649 GPRESSURE: 49895500 210.086 169.599 -152.473 269.409 137.92 -315.615 -118.103 -94.2819 75.2836 PRESSAVG: 49895500 -17.7612 25.0666 -4.51003 25.0666 -1.77569 -56.1582 -4.51003 -56.1582 16.4845 GPRESSAVG: 49895500 -18.1785 23.3386 -5.31213 25.2942 0.302815 -58.246 -3.61256 -56.9631 14.6536 TIMING: 49895500 CPU: 103924, 0.00946806/step Wall: 103924, 0.00946806/step, 0.274837 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49895500 1843.6138 10426.3943 6960.4945 91.9714 -81249.9987 584.5804 0.0000 0.0000 24310.0979 -37032.8464 308.9359 -61342.9443 -36857.9198 309.1630 119.9957 141.0965 350395.7934 -1.0175 -1.0740 PRESSURE: 49896000 11.5292 45.7182 391.177 45.7182 123.452 -76.5602 391.177 -76.5602 -196.748 GPRESSURE: 49896000 -166.046 87.3681 404.186 98.8735 241.483 -122.773 290.164 -77.0772 -51.0234 PRESSAVG: 49896000 -60.7411 32.701 -7.01939 32.701 48.0579 29.6512 -7.01939 29.6512 -14.517 GPRESSAVG: 49896000 -62.3888 31.5372 -6.86563 33.4322 46.759 31.0883 -6.8814 31.6678 -14.4187 TIMING: 49896000 CPU: 103928, 0.00927507/step Wall: 103928, 0.00927507/step, 0.267947 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49896000 1896.6649 10481.8297 6886.7450 89.2125 -81488.5541 652.9770 0.0000 0.0000 24396.2499 -37084.8752 310.0307 -61481.1250 -36913.2762 310.7847 -20.5892 8.1377 348667.2946 -9.0668 -10.0162 PRESSURE: 49896500 -281.877 -295.974 -152.472 -295.974 531.908 241.966 -152.472 241.966 -266.515 GPRESSURE: 49896500 -255.201 -255.926 -156.126 -380.779 501.687 216.717 79.8816 262.633 -159.858 PRESSAVG: 49896500 -28.9274 -19.1298 -26.7408 -19.1298 52.908 -38.8769 -26.7408 -38.8769 45.8379 GPRESSAVG: 49896500 -30.1883 -18.1513 -26.379 -19.7586 54.1845 -39.569 -23.9903 -37.0409 47.09 TIMING: 49896500 CPU: 103933, 0.0092678/step Wall: 103933, 0.0092678/step, 0.266449 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49896500 1891.6740 10541.9234 6836.6534 92.7239 -81400.0283 512.1177 0.0000 0.0000 24394.2727 -37130.6632 310.0056 -61524.9359 -36963.5789 310.4297 -5.4946 28.8757 349804.0888 23.2728 23.6954 LDB: ============= START OF LOAD BALANCING ============== 103939 LDB: ============== END OF LOAD BALANCING =============== 103939 LDB: =============== DONE WITH MIGRATION ================ 103939 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103939 LDB: Largest compute 3083 load 0.047850 is 14.6% of average load 0.328587 LDB: Average compute 0.011225 is 3.4% of average load 0.328587 LDB: TIME 103939 LOAD: AVG 0.328587 MAX 0.354148 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103939 LOAD: AVG 0.328587 MAX 0.354148 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103939 LOAD: AVG 0.328587 MAX 0.345677 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103939 LDB: =============== DONE WITH MIGRATION ================ 103939 Info: useSync: 1 useProxySync: 0 PRESSURE: 49897000 63.5046 -48.0459 252.008 -48.0459 64.3916 49.5624 252.008 49.5624 -697.55 GPRESSURE: 49897000 -24.0015 -78.1418 162.222 -61.0062 129.506 -18.3051 43.2814 22.205 -656.994 PRESSAVG: 49897000 -47.5232 39.5166 10.3758 39.5166 29.9456 -26.5382 10.3758 -26.5382 22.137 GPRESSAVG: 49897000 -47.687 38.6458 10.6772 40.3844 30.7705 -26.6885 8.42374 -26.4319 22.7122 TIMING: 49897000 CPU: 103937, 0.00934764/step Wall: 103937, 0.00934764/step, 0.267446 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49897000 2004.2970 10552.9333 6846.9791 92.6591 -81813.4221 718.0820 0.0000 0.0000 24410.9175 -37187.5541 310.2171 -61598.4716 -37015.7373 309.8518 -189.8845 -183.8297 350633.6492 1.5198 1.9319 PRESSURE: 49897500 -63.1357 109.62 27.5379 109.62 -157.741 190.194 27.5379 190.194 -394.83 GPRESSURE: 49897500 -194.057 74.5353 130.955 63.1413 31.4493 144.676 -141.175 108.782 -394.71 PRESSAVG: 49897500 -10.437 20.6696 -62.6538 20.6696 -22.5345 63.4687 -62.6538 63.4687 -22.6808 GPRESSAVG: 49897500 -9.91972 21.1539 -63.7047 21.1102 -21.2303 63.3618 -61.8134 60.8609 -23.0931 TIMING: 49897500 CPU: 103942, 0.00927808/step Wall: 103942, 0.00927809/step, 0.264168 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49897500 1933.2237 10453.5031 6889.8483 91.6232 -81502.4136 556.1213 0.0000 0.0000 24492.1386 -37085.9554 311.2493 -61578.0940 -36901.1603 310.4288 -205.2354 -185.7724 349194.0203 -18.5508 -18.0810 PRESSURE: 49898000 159.878 -405.587 -247.419 -405.587 -221.378 201.032 -247.419 201.032 -85.5326 GPRESSURE: 49898000 226.219 -286.84 -155.276 -353.56 -184.374 239.665 -109.941 -40.7598 -52.3382 PRESSAVG: 49898000 -12.34 42.5077 -24.4919 42.5077 -32.9931 -34.0625 -24.4919 -34.0625 -27.4346 GPRESSAVG: 49898000 -10.9496 43.6523 -22.6874 42.3779 -30.7782 -33.5814 -26.5237 -34.6123 -26.9625 TIMING: 49898000 CPU: 103947, 0.00928612/step Wall: 103947, 0.00928612/step, 0.263107 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49898000 1951.9596 10415.9976 6858.6647 88.7753 -81348.8406 477.8571 0.0000 0.0000 24283.8081 -37271.7781 308.6018 -61555.5862 -37100.2499 310.3199 -49.0109 -3.4978 349685.2904 -24.2559 -22.8967 PRESSURE: 49898500 291.329 101.192 -220.37 101.192 -75.7495 -80.6771 -220.37 -80.6771 -323.254 GPRESSURE: 49898500 250.555 -158.27 -247.309 -182.519 -86.0216 -203.012 154.489 -217.481 -194.611 PRESSAVG: 49898500 -84.2723 2.07264 -52.5382 2.07264 20.7518 -42.2448 -52.5382 -42.2448 -6.10944 GPRESSAVG: 49898500 -83.9851 2.50963 -51.6126 0.963347 18.0008 -42.1829 -52.7841 -42.3189 -5.57016 TIMING: 49898500 CPU: 103951, 0.00926317/step Wall: 103951, 0.00926317/step, 0.26117 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49898500 1902.7528 10452.6496 6834.3283 88.2122 -81146.7731 356.5128 0.0000 0.0000 24357.3199 -37154.9974 309.5360 -61512.3173 -36982.8983 309.7331 -35.8914 -10.0259 350425.8023 -23.2100 -23.8515 LDB: ============= START OF LOAD BALANCING ============== 103954 LDB: ============== END OF LOAD BALANCING =============== 103954 LDB: =============== DONE WITH MIGRATION ================ 103954 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103954 LDB: Largest compute 454 load 0.043541 is 13.2% of average load 0.330510 LDB: Average compute 0.011272 is 3.4% of average load 0.330510 LDB: TIME 103954 LOAD: AVG 0.33051 MAX 0.358713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103954 LOAD: AVG 0.33051 MAX 0.358713 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103954 LOAD: AVG 0.33051 MAX 0.348404 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103954 LDB: =============== DONE WITH MIGRATION ================ 103954 Info: useSync: 1 useProxySync: 0 PRESSURE: 49899000 148.546 -425.957 217.868 -425.957 -380.304 239.785 217.868 239.785 -454.44 GPRESSURE: 49899000 136.859 -334.369 152.614 -356.118 -392.034 192.992 141.678 259.623 -473.193 PRESSAVG: 49899000 28.444 33.6623 -7.94058 33.6623 -9.05239 22.3273 -7.94058 22.3273 27.8967 GPRESSAVG: 49899000 28.4593 34.3816 -9.08979 35.5446 -9.19266 20.7206 -9.3208 22.3509 28.6551 TIMING: 49899000 CPU: 103956, 0.00933669/step Wall: 103956, 0.00933669/step, 0.261946 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49899000 1885.9786 10408.7961 6867.7721 85.4984 -81249.2913 409.2674 0.0000 0.0000 24241.2493 -37350.7294 308.0610 -61591.9788 -37176.1471 309.5976 -228.7327 -242.7892 350043.9769 15.7628 15.9739 PRESSURE: 49899500 -325.58 164.973 -32.6363 164.973 -109.694 207.382 -32.6363 207.382 -298.443 GPRESSURE: 49899500 -264.478 192.509 -11.6216 -76.4737 -50.0907 63.221 -2.27965 84.5151 -391.072 PRESSAVG: 49899500 -41.2744 35.5649 -9.81668 35.5649 2.46121 -21.3172 -9.81668 -21.3172 -12.2018 GPRESSAVG: 49899500 -41.4897 36.6191 -10.3468 31.7658 2.83466 -20.7299 -10.5149 -19.3909 -11.9739 TIMING: 49899500 CPU: 103961, 0.00930706/step Wall: 103961, 0.00930706/step, 0.259822 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49899500 1968.7381 10427.9926 6855.9644 102.9707 -80934.1419 186.1264 0.0000 0.0000 24364.8187 -37027.5310 309.6313 -61392.3497 -36850.7289 309.0832 -244.5722 -235.2137 349578.0685 -17.0050 -16.8763 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 -34.3961 245.935 -256.236 245.935 203.379 -88.5555 -256.236 -88.5555 593.678 GPRESSURE: 49900000 -82.3219 234.412 -214.48 215.691 200.405 -40.5478 -343.37 -260.127 726.805 PRESSAVG: 49900000 58.1856 27.7614 -27.5651 27.7614 -64.4339 -23.4414 -27.5651 -23.4414 -29.7557 GPRESSAVG: 49900000 60.1957 27.5308 -26.4016 28.0511 -67.2362 -25.0552 -27.4163 -22.2173 -29.5901 TIMING: 49900000 CPU: 103965, 0.00927534/step Wall: 103965, 0.00927534/step, 0.257648 hours remaining, 3951.238281 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: 49900000 1922.7519 10464.5006 6857.7549 84.0871 -81118.7975 368.3410 0.0000 0.0000 24206.0995 -37215.2626 307.6143 -61421.3622 -37041.6586 309.7646 254.2203 281.6293 350352.6006 -12.0013 -12.2102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49900000 LDB: ============= START OF LOAD BALANCING ============== 103969 LDB: ============== END OF LOAD BALANCING =============== 103969 LDB: =============== DONE WITH MIGRATION ================ 103969 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103969 LDB: Largest compute 238 load 0.042058 is 12.7% of average load 0.330667 LDB: Average compute 0.011299 is 3.4% of average load 0.330667 LDB: TIME 103969 LOAD: AVG 0.330667 MAX 0.354443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103969 LOAD: AVG 0.330667 MAX 0.354443 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103969 LOAD: AVG 0.330667 MAX 0.348091 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103969 LDB: =============== DONE WITH MIGRATION ================ 103969 Info: useSync: 1 useProxySync: 0 PRESSURE: 49900500 -1.52493 -201.819 18.2153 -201.819 -159.725 -114.164 18.2153 -114.164 102.339 GPRESSURE: 49900500 16.083 -100.899 98.6267 -62.6102 -67.5588 -47.7765 15.6074 -79.0535 57.4431 PRESSAVG: 49900500 61.29 13.7128 -10.8937 13.7128 -65.0134 16.8206 -10.8937 16.8206 23.5626 GPRESSAVG: 49900500 62.6445 12.0602 -10.2279 15.0638 -65.7023 19.0409 -11.3775 17.0714 22.8932 TIMING: 49900500 CPU: 103970, 0.00932373/step Wall: 103970, 0.00932373/step, 0.257698 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49900500 1981.6941 10575.0541 6839.9105 86.6192 -81119.8321 418.3178 0.0000 0.0000 24281.3947 -36936.8416 308.5711 -61218.2364 -36763.7490 310.8214 -19.6368 1.9891 348806.1208 6.6131 6.6118 PRESSURE: 49901000 394.263 329.51 -140.595 329.51 -328.514 11.5996 -140.595 11.5996 162.065 GPRESSURE: 49901000 363.676 231.737 -75.7935 92.4013 -207.065 -9.46587 -169.802 -32.9846 152.969 PRESSAVG: 49901000 49.3567 35.9287 12.4389 35.9287 -36.3452 -0.273248 12.4389 -0.273248 17.8961 GPRESSAVG: 49901000 50.049 37.5095 9.66372 34.5907 -35.4836 1.3605 12.2274 0.187377 19.2506 TIMING: 49901000 CPU: 103975, 0.00935166/step Wall: 103975, 0.00935166/step, 0.257171 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49901000 1973.1741 10427.9594 6907.1920 91.3265 -81727.2255 440.5541 0.0000 0.0000 24593.2280 -37293.7913 312.5339 -61887.0193 -37112.9294 310.4162 75.9378 103.1936 349052.7135 10.3025 11.2720 PRESSURE: 49901500 -453.812 -4.69924 -377.917 -4.69924 -358.189 -12.1047 -377.917 -12.1047 -791.997 GPRESSURE: 49901500 -371.006 -126.161 -420.094 -105.94 -364.512 -146.597 -319.029 97.7024 -747.748 PRESSAVG: 49901500 55.665 -1.36689 64.3198 -1.36689 -29.764 -36.8972 64.3198 -36.8972 -5.34271 GPRESSAVG: 49901500 54.3871 -1.511 63.4907 -0.883862 -30.5095 -38.0977 66.7448 -35.5475 -6.06539 TIMING: 49901500 CPU: 103979, 0.00927802/step Wall: 103979, 0.00927802/step, 0.253857 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49901500 1924.8666 10439.2380 6848.7932 91.9009 -81738.5957 526.1514 0.0000 0.0000 24503.1882 -37404.4575 311.3897 -61907.6456 -37220.4986 310.0125 -534.6660 -494.4222 349819.1387 6.8527 5.9374 LDB: ============= START OF LOAD BALANCING ============== 103984 LDB: ============== END OF LOAD BALANCING =============== 103984 LDB: =============== DONE WITH MIGRATION ================ 103984 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103984 LDB: Largest compute 216 load 0.044214 is 13.4% of average load 0.329953 LDB: Average compute 0.011242 is 3.4% of average load 0.329953 LDB: TIME 103984 LOAD: AVG 0.329953 MAX 0.355734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103984 LOAD: AVG 0.329953 MAX 0.355734 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103984 LOAD: AVG 0.329953 MAX 0.347428 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103984 LDB: =============== DONE WITH MIGRATION ================ 103984 Info: useSync: 1 useProxySync: 0 PRESSURE: 49902000 241.149 196.523 -56.3842 196.523 161.139 -105.997 -56.3842 -105.997 -90.3653 GPRESSURE: 49902000 304.145 133.655 -73.2506 180.562 137.523 -210.505 21.6203 -118.259 -36.4459 PRESSAVG: 49902000 45.6514 -14.4592 -55.5439 -14.4592 -75.5453 -21.3671 -55.5439 -21.3671 4.12418 GPRESSAVG: 49902000 44.8591 -14.185 -54.786 -14.0853 -76.4428 -22.4168 -56.4894 -22.0801 2.61368 TIMING: 49902000 CPU: 103984, 0.00929239/step Wall: 103984, 0.00929239/step, 0.25296 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49902000 1938.4850 10469.9707 6898.3964 79.8869 -81647.4256 598.3084 0.0000 0.0000 24585.1757 -37077.2025 312.4316 -61662.3782 -36907.8819 310.0530 103.9742 135.0741 348812.6904 -8.5899 -9.6567 PRESSURE: 49902500 524.697 -96.8358 88.556 -96.8358 327.983 -220.428 88.556 -220.428 -56.6335 GPRESSURE: 49902500 645.469 -160.829 263.123 -256.612 274.431 -121.515 36.7103 -107.881 -67.4132 PRESSAVG: 49902500 20.9313 23.2656 -15.3202 23.2656 -8.25318 -5.13648 -15.3202 -5.13648 -6.88684 GPRESSAVG: 49902500 21.1213 23.3405 -14.6149 21.3143 -8.05522 -4.84513 -16.299 -3.62538 -7.26287 TIMING: 49902500 CPU: 103989, 0.00931187/step Wall: 103989, 0.00931187/step, 0.252196 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49902500 1909.5162 10531.9010 6868.6561 94.9613 -81643.8505 683.4419 0.0000 0.0000 24390.8515 -37164.5225 309.9621 -61555.3740 -36977.7766 310.2652 265.3485 284.1623 349683.6024 1.9304 1.9344 PRESSURE: 49903000 207.901 -79.559 84.532 -79.559 -286.28 -115.074 84.532 -115.074 -346.698 GPRESSURE: 49903000 378.843 136.428 -33.6431 -7.63972 -198.186 -197.52 14.6087 36.5809 -507.72 PRESSAVG: 49903000 9.80161 46.3579 1.61658 46.3579 -67.0392 16.0703 1.61658 16.0703 -6.79663 GPRESSAVG: 49903000 9.38366 44.784 1.35362 45.6641 -68.1905 17.2887 2.26743 15.0738 -7.41961 TIMING: 49903000 CPU: 103993, 0.00925544/step Wall: 103993, 0.00925543/step, 0.249383 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49903000 1893.4247 10333.1223 6856.3578 108.9259 -81560.2918 535.5432 0.0000 0.0000 24135.6812 -37697.2368 306.7194 -61832.9180 -37516.9391 309.0053 -141.6925 -109.0211 349053.5275 -21.3447 -22.0755 LDB: ============= START OF LOAD BALANCING ============== 103998 LDB: ============== END OF LOAD BALANCING =============== 103998 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103998 LDB: ============= START OF LOAD BALANCING ============== 103999 LDB: Largest compute 3083 load 0.044134 is 13.4% of average load 0.328896 LDB: Average compute 0.011275 is 3.4% of average load 0.328896 LDB: TIME 103999 LOAD: AVG 0.328896 MAX 0.356776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 103999 LOAD: AVG 0.328896 MAX 0.356776 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 103999 LOAD: AVG 0.328896 MAX 0.346308 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 103999 LDB: =============== DONE WITH MIGRATION ================ 103999 Info: useSync: 1 useProxySync: 0 PRESSURE: 49903500 -206.212 188.086 -111.923 188.086 282.476 -22.7988 -111.923 -22.7988 91.0864 GPRESSURE: 49903500 -113.885 241.461 -36.1042 65.7811 360.735 20.3663 -79.942 116.294 16.8644 PRESSAVG: 49903500 -14.1101 20.6451 -1.0048 20.6451 -1.01824 -67.4155 -1.0048 -67.4155 -24.0912 GPRESSAVG: 49903500 -13.3124 20.7848 -1.92278 20.5489 -1.83061 -66.175 -2.8857 -65.2556 -23.1182 TIMING: 49903500 CPU: 103998, 0.00929631/step Wall: 103998, 0.00929631/step, 0.249193 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49903500 1869.2127 10404.0881 6851.7688 87.1756 -81174.6438 451.9035 0.0000 0.0000 24119.9800 -37390.5152 306.5198 -61510.4952 -37214.1552 308.4985 55.7837 87.9047 350736.8671 -13.0732 -12.7537 PRESSURE: 49904000 593.06 94.8461 -41.382 94.8461 116.741 -269.581 -41.382 -269.581 322.498 GPRESSURE: 49904000 561.701 125.111 156.224 104.687 270.618 -277.12 -77.6461 -176.124 251.633 PRESSAVG: 49904000 -64.9968 55.2737 4.77693 55.2737 68.7305 -15.2143 4.77693 -15.2143 11.4461 GPRESSAVG: 49904000 -62.9864 55.8967 5.43083 53.1211 69.3737 -15.3796 5.66405 -16.2293 11.3861 TIMING: 49904000 CPU: 104003, 0.0093045/step Wall: 104003, 0.0093045/step, 0.24812 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49904000 1935.3789 10383.0959 6822.4672 82.5160 -81596.5227 717.7811 0.0000 0.0000 24472.7211 -37182.5626 311.0025 -61655.2836 -37016.8086 310.1221 344.0995 361.3170 349118.8199 5.0599 5.9245 PRESSURE: 49904500 -63.3012 290.916 -140.481 290.916 99.1085 -170.538 -140.481 -170.538 -607.275 GPRESSURE: 49904500 -85.6419 145.205 -80.0168 189.993 168.894 -177.341 -133.256 -333.843 -534.514 PRESSAVG: 49904500 -72.9668 16.5552 66.4556 16.5552 39.0271 -19.6675 66.4556 -19.6675 33.9979 GPRESSAVG: 49904500 -73.4396 16.6938 66.1253 17.0505 38.7152 -18.3608 66.7906 -17.9876 35.6084 TIMING: 49904500 CPU: 104007, 0.00932115/step Wall: 104007, 0.00932115/step, 0.247269 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49904500 1863.2180 10382.6511 6828.0574 91.0472 -81354.8311 573.1217 0.0000 0.0000 24575.4580 -37041.2777 312.3081 -61616.7358 -36850.8953 311.0559 -190.4891 -150.4207 350052.8237 0.0194 0.2947 LDB: ============= START OF LOAD BALANCING ============== 104013 LDB: ============== END OF LOAD BALANCING =============== 104013 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104013 LDB: ============= START OF LOAD BALANCING ============== 104014 LDB: Largest compute 454 load 0.045341 is 13.8% of average load 0.329394 LDB: Average compute 0.011267 is 3.4% of average load 0.329394 LDB: TIME 104014 LOAD: AVG 0.329394 MAX 0.356308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104014 LOAD: AVG 0.329394 MAX 0.356308 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104014 LOAD: AVG 0.329394 MAX 0.347222 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104014 LDB: =============== DONE WITH MIGRATION ================ 104014 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49905000 WRITING COORDINATES TO RESTART FILE AT STEP 49905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49905000 -7.49743 488.039 -356 488.039 -418.952 60.3956 -356 60.3956 -362.006 GPRESSURE: 49905000 21.2042 319.164 -412.287 433.39 -407.282 141.82 -408.498 113.75 -342.802 PRESSAVG: 49905000 -7.37581 -21.6683 17.2467 -21.6683 -50.5406 0.965768 17.2467 0.965768 7.24768 GPRESSAVG: 49905000 -7.61953 -20.4078 17.8282 -21.6519 -50.2099 -1.04188 18.4515 1.85573 8.74387 TIMING: 49905000 CPU: 104012, 0.0093454/step Wall: 104012, 0.0093454/step, 0.246615 hours remaining, 3951.238281 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: 49905000 1970.7242 10369.5071 6882.9282 81.8237 -81215.5355 531.8470 0.0000 0.0000 24521.0749 -36857.6304 311.6170 -61378.7053 -36675.8859 311.1030 -262.8186 -242.9598 349104.2152 -16.8896 -16.3619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49905000 PRESSURE: 49905500 194.814 -101.236 150.823 -101.236 192.417 276.618 150.823 276.618 163.272 GPRESSURE: 49905500 147.686 -123.848 129.224 -3.53251 300.591 262.987 68.1856 178.55 124.513 PRESSAVG: 49905500 -24.6772 -17.3562 17.1318 -17.3562 14.9526 30.5857 17.1318 30.5857 7.16198 GPRESSAVG: 49905500 -24.0671 -15.9341 17.8937 -18.2789 15.5741 31.4347 19.5377 31.4723 7.20598 TIMING: 49905500 CPU: 104017, 0.00936693/step Wall: 104017, 0.00936693/step, 0.245882 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49905500 1928.3842 10464.4901 6841.8282 81.8903 -81342.5529 644.7753 0.0000 0.0000 24418.1469 -36963.0378 310.3090 -61381.1847 -36786.2674 310.8297 183.5009 190.9298 350693.5226 -0.8542 -0.4290 PRESSURE: 49906000 245.162 -67.2971 58.9189 -67.2971 -321.722 -194.339 58.9189 -194.339 -467.592 GPRESSURE: 49906000 210.103 -51.7486 -23.2358 44.7433 -271.079 -161.687 -7.12315 -165.024 -442.043 PRESSAVG: 49906000 7.72558 -10.4093 22.7897 -10.4093 -50.5184 -40.9172 22.7897 -40.9172 12.5111 GPRESSAVG: 49906000 8.395 -11.8612 23.0777 -9.1624 -50.2588 -39.1688 23.366 -41.3756 12.0316 TIMING: 49906000 CPU: 104021, 0.00929902/step Wall: 104021, 0.00929902/step, 0.242808 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49906000 1864.9488 10515.9002 6879.2856 96.9607 -81112.1663 405.7007 0.0000 0.0000 24509.2885 -36840.0820 311.4672 -61349.3705 -36657.1624 310.5820 -181.3839 -167.6729 349746.6729 -10.0939 -9.9441 PRESSURE: 49906500 -275.531 -403.412 298.814 -403.412 -482.18 126.283 298.814 126.283 -188.705 GPRESSURE: 49906500 -236.187 -202.035 143.06 -333.843 -404.603 166.773 223.531 93.8456 -256.999 PRESSAVG: 49906500 2.33214 -35.8289 -39.2143 -35.8289 -6.88911 59.6219 -39.2143 59.6219 -5.12032 GPRESSAVG: 49906500 1.66674 -35.7219 -39.5925 -35.325 -5.96874 60.3557 -39.1658 58.3357 -5.02672 TIMING: 49906500 CPU: 104026, 0.00934104/step Wall: 104026, 0.00934104/step, 0.242608 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49906500 1910.8184 10513.1771 6875.9691 98.9421 -81344.1149 568.3701 0.0000 0.0000 24662.9902 -36713.8479 313.4205 -61376.8381 -36527.8947 311.9707 -315.4719 -299.2629 348984.9745 -3.2258 -3.1096 LDB: ============= START OF LOAD BALANCING ============== 104028 LDB: ============== END OF LOAD BALANCING =============== 104028 LDB: =============== DONE WITH MIGRATION ================ 104028 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104029 LDB: Largest compute 454 load 0.045830 is 13.9% of average load 0.330304 LDB: Average compute 0.011268 is 3.4% of average load 0.330304 LDB: TIME 104029 LOAD: AVG 0.330304 MAX 0.355738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104029 LOAD: AVG 0.330304 MAX 0.355738 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104029 LOAD: AVG 0.330304 MAX 0.347148 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104029 LDB: =============== DONE WITH MIGRATION ================ 104029 Info: useSync: 1 useProxySync: 0 PRESSURE: 49907000 -288.038 -62.7477 -133.041 -62.7477 -378.089 113.602 -133.041 113.602 36.2518 GPRESSURE: 49907000 -420.104 41.3932 -93.0642 -38.6965 -228.873 64.7133 78.2166 122.566 37.8762 PRESSAVG: 49907000 -22.0447 -28.4005 33.002 -28.4005 38.9302 9.51009 33.002 9.51009 6.60435 GPRESSAVG: 49907000 -24.1803 -27.7775 32.9484 -29.1824 39.4037 10.7398 35.2811 10.0347 7.04067 TIMING: 49907000 CPU: 104030, 0.00926408/step Wall: 104030, 0.00926408/step, 0.239322 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49907000 1948.8832 10511.8281 6878.6493 84.4099 -81087.6001 293.1587 0.0000 0.0000 24477.9830 -36892.6879 311.0694 -61370.6709 -36720.6228 311.7367 -209.9585 -203.7003 348907.7810 7.8299 7.4213 PRESSURE: 49907500 -148.682 -0.064733 152.86 -0.0647331 257.092 -57.2676 152.86 -57.2676 -255.21 GPRESSURE: 49907500 13.9517 -3.74298 87.4755 18.861 176.118 -159.337 148.323 -37.8319 -258.799 PRESSAVG: 49907500 -19.3767 -12.4988 -7.39387 -12.4988 5.79758 -10.1888 -7.39387 -10.1888 5.1597 GPRESSAVG: 49907500 -17.7765 -13.2133 -7.59465 -10.9248 6.75679 -9.97425 -7.8309 -10.828 2.57215 TIMING: 49907500 CPU: 104035, 0.00919812/step Wall: 104035, 0.00919812/step, 0.23634 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49907500 1938.4369 10408.7014 6837.3323 95.0170 -81332.0552 400.8968 0.0000 0.0000 24421.7115 -37229.9594 310.3543 -61651.6709 -37054.9022 310.1195 -48.9335 -22.9097 347515.2712 -2.8065 -2.8158 PRESSURE: 49908000 161.049 472.685 -188.944 472.685 200.566 236.99 -188.944 236.99 159.552 GPRESSURE: 49908000 169.034 331.002 -249.129 208.329 193.181 196.201 -147.08 207.139 304.1 PRESSAVG: 49908000 29.3359 -42.2879 -4.09019 -42.2879 -26.1731 5.07126 -4.09019 5.07126 27.3727 GPRESSAVG: 49908000 30.5906 -42.4698 -7.60631 -43.4296 -26.521 4.95287 -3.17372 6.69483 26.9549 TIMING: 49908000 CPU: 104040, 0.00922378/step Wall: 104040, 0.00922378/step, 0.235719 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49908000 1875.6156 10373.9074 6870.4336 99.0769 -81334.5784 537.0436 0.0000 0.0000 24443.5032 -37134.9981 310.6312 -61578.5013 -36966.4368 310.0114 173.7225 222.1048 347608.8574 10.1785 10.3415 LDB: ============= START OF LOAD BALANCING ============== 104043 LDB: ============== END OF LOAD BALANCING =============== 104043 LDB: =============== DONE WITH MIGRATION ================ 104043 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104043 LDB: Largest compute 3083 load 0.049483 is 15.0% of average load 0.330447 LDB: Average compute 0.011278 is 3.4% of average load 0.330447 LDB: TIME 104043 LOAD: AVG 0.330447 MAX 0.358505 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104043 LOAD: AVG 0.330447 MAX 0.358505 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104043 LOAD: AVG 0.330447 MAX 0.347648 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104043 LDB: =============== DONE WITH MIGRATION ================ 104043 Info: useSync: 1 useProxySync: 0 PRESSURE: 49908500 537.162 -292.43 101.145 -292.43 247.492 -213.174 101.145 -213.174 147.798 GPRESSURE: 49908500 572.589 -232.153 142.677 -294.217 280.543 -246.8 24.969 -227.336 122.285 PRESSAVG: 49908500 -55.9375 10.0707 15.4921 10.0707 10.0038 -4.61454 15.4921 -4.61454 15.7226 GPRESSAVG: 49908500 -55.0881 11.5826 17.8427 9.85568 9.56162 -4.54503 13.3305 -5.63709 13.849 TIMING: 49908500 CPU: 104044, 0.00926194/step Wall: 104044, 0.00926194/step, 0.235408 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49908500 1908.4850 10389.8353 6894.7474 89.1293 -81379.7397 689.0403 0.0000 0.0000 24125.5405 -37282.9619 306.5905 -61408.5024 -37106.0603 309.3448 310.8172 325.1392 349848.6270 -10.0704 -10.5591 PRESSURE: 49909000 -283.068 168.872 385.772 168.872 524.427 97.6532 385.772 97.6532 -260.664 GPRESSURE: 49909000 -146.372 256.694 383.327 -11.2811 424.252 45.5518 374.077 -157.222 -256.583 PRESSAVG: 49909000 65.5469 -32.1181 -10.084 -32.1181 1.05271 8.99047 -10.084 8.99047 36.1239 GPRESSAVG: 49909000 65.3739 -31.0586 -11.1813 -32.4122 0.174636 8.32626 -7.88365 9.69829 37.1346 TIMING: 49909000 CPU: 104049, 0.0092598/step Wall: 104049, 0.0092598/step, 0.234067 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49909000 1883.1270 10473.0063 6837.3054 86.5492 -81170.0566 385.2449 0.0000 0.0000 24229.4542 -37275.3697 307.9111 -61504.8239 -37101.6381 308.8179 -6.4351 7.0990 350696.6608 34.2412 34.2277 PRESSURE: 49909500 -448.427 81.9029 2.98308 81.9029 -500.776 -289.671 2.98308 -289.671 87.9062 GPRESSURE: 49909500 -304.805 34.1779 -60.2676 26.5966 -504.152 -281.769 39.386 -293.831 42.6434 PRESSAVG: 49909500 -34.4179 -37.3311 36.61 -37.3311 -9.15482 -40.3077 36.61 -40.3077 -2.04017 GPRESSAVG: 49909500 -32.1309 -38.742 35.2554 -35.2509 -7.52541 -39.9857 36.6846 -41.3138 -2.55176 TIMING: 49909500 CPU: 104054, 0.00924319/step Wall: 104054, 0.00924319/step, 0.232364 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49909500 1931.0392 10411.6635 6887.7667 101.8924 -81037.5984 438.6145 0.0000 0.0000 24164.1445 -37102.4774 307.0811 -61266.6219 -36932.5787 308.7731 -287.0990 -255.4376 351300.7547 -15.2043 -14.0694 LDB: ============= START OF LOAD BALANCING ============== 104058 LDB: ============== END OF LOAD BALANCING =============== 104058 LDB: =============== DONE WITH MIGRATION ================ 104058 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104058 LDB: Largest compute 3083 load 0.043007 is 13.0% of average load 0.330142 LDB: Average compute 0.011257 is 3.4% of average load 0.330142 LDB: TIME 104058 LOAD: AVG 0.330142 MAX 0.352934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104058 LOAD: AVG 0.330142 MAX 0.352934 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104058 LOAD: AVG 0.330142 MAX 0.347963 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104058 LDB: =============== DONE WITH MIGRATION ================ 104058 Info: useSync: 1 useProxySync: 0 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 -87.4484 -260.67 61.9094 -260.67 -497.655 70.1566 61.9094 70.1566 128.673 GPRESSURE: 49910000 -72.5473 -106.972 -4.44219 -158.064 -453.108 72.5537 149.19 89.1751 96.9417 PRESSAVG: 49910000 -15.3509 -37.3575 40.29 -37.3575 44.6116 40.5321 40.29 40.5321 -9.57534 GPRESSAVG: 49910000 -16.0207 -35.1703 39.2892 -36.6079 44.221 40.4465 39.6533 42.3302 -8.15752 TIMING: 49910000 CPU: 104058, 0.00931625/step Wall: 104058, 0.00931625/step, 0.232906 hours remaining, 3951.238281 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: 49910000 1932.7802 10431.0611 6871.3431 83.3509 -81062.3430 361.5077 0.0000 0.0000 24282.3107 -37099.9893 308.5828 -61382.3000 -36933.3023 308.9281 -152.1435 -142.9045 349836.5044 6.5618 6.6809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49910000 PRESSURE: 49910500 -99.4199 -278.247 60.7841 -278.247 513.072 -216.053 60.7841 -216.053 644.696 GPRESSURE: 49910500 31.4862 -143.472 19.6839 -312.77 511.465 -284.787 -293.398 -127.892 608.458 PRESSAVG: 49910500 -71.2681 -6.81478 -38.0279 -6.81478 53.8318 -38.6267 -38.0279 -38.6267 4.86181 GPRESSAVG: 49910500 -71.8672 -6.47314 -38.5272 -9.12975 53.5533 -38.0944 -36.3471 -38.1514 2.23659 TIMING: 49910500 CPU: 104063, 0.00927679/step Wall: 104063, 0.00927679/step, 0.230631 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49910500 1857.2169 10384.5328 6855.2758 105.3828 -81278.4428 738.8189 0.0000 0.0000 24241.7225 -37095.4930 308.0670 -61337.2155 -36922.0762 309.6215 352.7826 383.8028 351338.2166 -4.1915 -5.3591 PRESSURE: 49911000 275.154 263.275 103.547 263.275 -270.267 128.819 103.547 128.819 -370.267 GPRESSURE: 49911000 339.558 261.632 314.025 297.996 -368.275 133.983 -67.2705 -5.75879 -325.711 PRESSAVG: 49911000 15.9529 -14.1194 -5.30907 -14.1194 -54.7273 28.942 -5.30907 28.942 -15.7977 GPRESSAVG: 49911000 17.0485 -13.8635 -5.06796 -12.9503 -55.9878 30.7622 -4.31779 31.463 -15.3693 TIMING: 49911000 CPU: 104067, 0.00922106/step Wall: 104067, 0.00922106/step, 0.227965 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49911000 1942.9724 10316.5980 6835.8088 88.1705 -81011.3436 310.7911 0.0000 0.0000 24333.1965 -37183.8063 309.2294 -61517.0028 -37012.2506 309.0247 -121.7935 -118.1429 350063.2270 -18.1907 -18.1029 LDB: ============= START OF LOAD BALANCING ============== 104073 LDB: ============== END OF LOAD BALANCING =============== 104073 LDB: =============== DONE WITH MIGRATION ================ 104073 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104073 LDB: Largest compute 3083 load 0.043643 is 13.2% of average load 0.329666 LDB: Average compute 0.011278 is 3.4% of average load 0.329666 LDB: TIME 104073 LOAD: AVG 0.329666 MAX 0.357543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104073 LOAD: AVG 0.329666 MAX 0.357543 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104073 LOAD: AVG 0.329666 MAX 0.34701 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104073 LDB: =============== DONE WITH MIGRATION ================ 104073 Info: useSync: 1 useProxySync: 0 PRESSURE: 49911500 -32.9643 18.2629 172.179 18.2629 88.5916 -100.278 172.179 -100.278 476.678 GPRESSURE: 49911500 79.2574 28.8388 60.2008 -74.0026 168.335 -101.434 167.375 -14.352 408.032 PRESSAVG: 49911500 23.9054 9.9839 -0.706479 9.9839 30.9769 -3.13876 -0.706479 -3.13876 -16.9404 GPRESSAVG: 49911500 23.2266 9.18056 0.529012 11.3621 31.3941 -6.17291 -2.01353 -3.90624 -16.8896 TIMING: 49911500 CPU: 104072, 0.0093116/step Wall: 104072, 0.0093116/step, 0.22891 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49911500 1886.8794 10444.8731 6871.0500 90.1915 -81328.9208 580.1562 0.0000 0.0000 24433.4566 -37022.3140 310.5035 -61455.7706 -36856.2529 309.9115 177.4352 218.5416 348555.2969 12.6473 12.5770 PRESSURE: 49912000 -167.246 190.44 129.891 190.44 135.665 86.8508 129.891 86.8508 -367.788 GPRESSURE: 49912000 -231.548 220.622 172.39 84.7463 249.884 203.987 154.455 82.9967 -380.957 PRESSAVG: 49912000 46.5014 53.969 46.4602 53.969 -26.3632 -21.3285 46.4602 -21.3285 26.2728 GPRESSAVG: 49912000 46.62 57.1519 48.0093 54.4018 -25.7932 -20.1234 49.638 -20.1377 25.7705 TIMING: 49912000 CPU: 104077, 0.00923556/step Wall: 104077, 0.00923556/step, 0.225758 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49912000 1980.2722 10425.8573 6847.4554 95.2808 -81120.6090 439.8512 0.0000 0.0000 24385.0000 -36946.8922 309.8878 -61331.8922 -36766.2204 310.4780 -133.1230 -120.8739 350362.9437 15.4703 15.5325 PRESSURE: 49912500 -481.543 -78.7507 -175.227 -78.7507 -21.9531 -236.012 -175.227 -236.012 -555.799 GPRESSURE: 49912500 -548.496 -334.867 -83.887 -110.943 -158.73 -43.5577 -277.085 -373.919 -300.299 PRESSAVG: 49912500 37.0045 -11.7529 20.7762 -11.7529 -65.1324 40.3316 20.7762 40.3316 -25.7112 GPRESSAVG: 49912500 33.668 -12.0003 21.6234 -11.9579 -64.7416 40.7546 19.9773 37.1094 -24.3593 TIMING: 49912500 CPU: 104081, 0.00925585/step Wall: 104081, 0.00925585/step, 0.224969 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49912500 1875.0109 10549.1586 6847.7370 83.3976 -81258.5129 328.4212 0.0000 0.0000 24429.0559 -37145.7316 310.4476 -61574.7876 -36962.1575 310.1074 -353.0986 -335.8420 349162.8360 -17.9464 -18.4777 LDB: ============= START OF LOAD BALANCING ============== 104088 LDB: ============== END OF LOAD BALANCING =============== 104088 LDB: =============== DONE WITH MIGRATION ================ 104088 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104088 LDB: Largest compute 454 load 0.043209 is 13.1% of average load 0.329827 LDB: Average compute 0.011269 is 3.4% of average load 0.329827 LDB: TIME 104088 LOAD: AVG 0.329827 MAX 0.353202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104088 LOAD: AVG 0.329827 MAX 0.353202 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104088 LOAD: AVG 0.329827 MAX 0.347691 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104088 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104088 PRESSURE: 49913000 -411.103 -115.698 120.555 -115.698 -26.7267 -176.635 120.555 -176.635 193.671 GPRESSURE: 49913000 -354.551 26.1554 126.261 -53.9965 2.97199 -72.389 -107.142 -207.104 210.937 PRESSAVG: 49913000 -21.1217 -52.5015 -11.6962 -52.5015 50.3101 -17.4918 -11.6962 -17.4918 -17.8859 GPRESSAVG: 49913000 -19.8451 -52.028 -10.739 -52.6871 51.8461 -18.0577 -12.2218 -16.0005 -18.6975 TIMING: 49913000 CPU: 104086, 0.00930474/step Wall: 104086, 0.00930474/step, 0.224864 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49913000 1889.1418 10464.3155 6805.9065 97.7880 -81170.6108 355.0321 0.0000 0.0000 24281.1540 -37277.2729 308.5681 -61558.4269 -37095.6639 310.0102 -81.3862 -46.8807 350726.9599 3.7675 4.4345 PRESSURE: 49913500 207.394 148.353 0.934236 148.353 747.399 136.759 0.934235 136.759 100.902 GPRESSURE: 49913500 293.4 110.749 -23.4874 -4.2323 614.221 115.573 -143.725 270.413 231.852 PRESSAVG: 49913500 -8.28095 -17.1031 -9.49154 -17.1031 48.9602 1.96368 -9.49154 1.96368 6.24387 GPRESSAVG: 49913500 -7.07798 -20.3453 -8.16337 -17.2061 47.7845 1.48163 -10.1569 2.51905 6.86365 TIMING: 49913500 CPU: 104091, 0.0092766/step Wall: 104091, 0.0092766/step, 0.222896 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49913500 1950.0883 10535.4744 6873.9087 84.3589 -81590.5108 593.4786 0.0000 0.0000 24561.5762 -36991.6257 312.1317 -61553.2020 -36810.3025 310.6178 351.8986 379.8243 349197.3086 15.6410 15.8567 PRESSURE: 49914000 262.923 138.414 -291.202 138.414 284.663 -118.407 -291.202 -118.407 -340.536 GPRESSURE: 49914000 273.312 23.6952 -339.375 58.6429 415.942 -96.9263 -212.286 -178.066 -418.789 PRESSAVG: 49914000 5.98241 -16.308 -37.7339 -16.308 80.6027 13.1018 -37.7339 13.1018 19.1644 GPRESSAVG: 49914000 5.23923 -14.3459 -39.7149 -16.5663 81.6275 13.599 -35.9384 13.2557 17.948 TIMING: 49914000 CPU: 104095, 0.00930833/step Wall: 104095, 0.00930833/step, 0.222366 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49914000 1887.4853 10506.1071 6937.4482 98.0223 -81562.8642 561.1734 0.0000 0.0000 24596.4493 -36976.1786 312.5749 -61572.6280 -36799.7654 311.2123 69.0164 90.1550 348756.6602 35.2498 34.9382 PRESSURE: 49914500 -375.919 53.9445 -238.033 53.9445 138.978 -39.442 -238.033 -39.442 -221.613 GPRESSURE: 49914500 -315.634 125.739 -210.35 7.284 48.0377 -37.0383 -48.9539 19.8295 -160.417 PRESSAVG: 49914500 -53.6357 -26.1351 -63.5632 -26.1351 16.3512 -33.7458 -63.5632 -33.7458 6.47361 GPRESSAVG: 49914500 -53.7154 -24.519 -61.5046 -25.0946 16.0609 -33.8848 -64.6942 -32.8645 8.40014 TIMING: 49914500 CPU: 104100, 0.00925957/step Wall: 104100, 0.00925957/step, 0.219915 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49914500 1913.3990 10518.2225 6921.1969 83.1696 -81565.6974 636.8627 0.0000 0.0000 24444.0644 -37048.7823 310.6384 -61492.8467 -36867.7469 310.9308 -152.8517 -142.6714 348409.5771 -10.2703 -9.7515 LDB: ============= START OF LOAD BALANCING ============== 104102 LDB: ============== END OF LOAD BALANCING =============== 104102 LDB: =============== DONE WITH MIGRATION ================ 104102 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104103 LDB: Largest compute 3084 load 0.045437 is 13.8% of average load 0.330148 LDB: Average compute 0.011299 is 3.4% of average load 0.330148 LDB: TIME 104103 LOAD: AVG 0.330148 MAX 0.357428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104103 LOAD: AVG 0.330148 MAX 0.357428 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104103 LOAD: AVG 0.330148 MAX 0.34747 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104103 LDB: =============== DONE WITH MIGRATION ================ 104103 Info: useSync: 1 useProxySync: 0 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 391.641 48.1461 -324.993 48.1461 -225.798 72.8739 -324.993 72.8739 -16.736 GPRESSURE: 49915000 197.194 -62.9337 -249.623 22.1517 -260.595 142.802 -430.369 188.497 160.733 PRESSAVG: 49915000 -70.8323 -19.9389 -41.4974 -19.9389 98.026 12.0555 -41.4974 12.0555 -8.68195 GPRESSAVG: 49915000 -72.3524 -19.3671 -40.9876 -20.0013 99.2852 12.4701 -41.635 12.6987 -9.15908 TIMING: 49915000 CPU: 104105, 0.00946302/step Wall: 104105, 0.00946302/step, 0.223432 hours remaining, 3951.238281 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: 49915000 1906.3719 10373.7762 6833.0524 100.8006 -81382.6477 415.7609 0.0000 0.0000 24244.2929 -37508.5928 308.0996 -61752.8858 -37331.4545 309.7150 49.7022 32.4439 350302.2269 6.1706 5.9246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49915000 PRESSURE: 49915500 -100.29 -242.948 -110.196 -242.948 -451.959 158.094 -110.196 158.094 -173.808 GPRESSURE: 49915500 -291.464 -150.009 -151.54 -200.844 -301.737 167.591 -6.91571 129.837 -99.6995 PRESSAVG: 49915500 -62.7283 12.4946 -23.8192 12.4946 86.6904 80.6351 -23.8192 80.6351 -5.62515 GPRESSAVG: 49915500 -63.4706 12.9559 -23.7956 12.1096 86.7806 80.7049 -23.9514 80.7748 -7.56795 TIMING: 49915500 CPU: 104109, 0.00930288/step Wall: 104109, 0.00930288/step, 0.218359 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49915500 1875.2857 10377.3912 6831.1473 88.2544 -81372.8129 431.5475 0.0000 0.0000 24474.7857 -37294.4011 311.0288 -61769.1867 -37117.7855 308.7299 -242.0189 -230.9668 349980.9641 6.1123 5.2473 PRESSURE: 49916000 25.1337 132.929 124.575 132.929 -52.9899 76.4667 124.575 76.4667 -406.71 GPRESSURE: 49916000 30.2599 7.69746 200.42 171.266 -23.7974 51.9197 -156.918 90.3946 -349.452 PRESSAVG: 49916000 -69.8297 34.3828 16.5948 34.3828 53.2135 33.1583 16.5948 33.1583 22.3718 GPRESSAVG: 49916000 -71.09 34.44 17.592 33.4805 52.8912 31.6571 17.7031 34.4799 24.0327 TIMING: 49916000 CPU: 104114, 0.00924033/step Wall: 104114, 0.00924033/step, 0.215608 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49916000 1856.1506 10424.7739 6916.7948 81.2471 -81063.6256 382.1615 0.0000 0.0000 24570.8950 -36831.6026 312.2501 -61402.4977 -36655.2563 310.6313 -144.8552 -114.3297 350297.1312 1.9185 1.9446 LDB: ============= START OF LOAD BALANCING ============== 104117 LDB: ============== END OF LOAD BALANCING =============== 104117 LDB: =============== DONE WITH MIGRATION ================ 104117 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104118 LDB: Largest compute 3083 load 0.048285 is 14.7% of average load 0.329512 LDB: Average compute 0.011237 is 3.4% of average load 0.329512 LDB: TIME 104118 LOAD: AVG 0.329512 MAX 0.357244 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104118 LOAD: AVG 0.329512 MAX 0.357244 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104118 LOAD: AVG 0.329512 MAX 0.346958 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104118 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104118 PRESSURE: 49916500 -330.809 -77.3483 202.787 -77.3483 -1021.6 119.701 202.787 119.701 77.3198 GPRESSURE: 49916500 -344.71 -209.431 264.666 -135.95 -888.397 108.958 81.9556 132.358 4.91325 PRESSAVG: 49916500 23.7136 -2.77486 -49.004 -2.77486 -0.172763 29.47 -49.004 29.47 -34.7524 GPRESSAVG: 49916500 25.2 -2.27287 -48.7938 -4.30969 -0.521822 29.1012 -48.7119 29.5643 -35.2731 TIMING: 49916500 CPU: 104119, 0.00931743/step Wall: 104119, 0.00931742/step, 0.216112 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49916500 1897.2301 10586.4151 6839.8504 97.9223 -81490.6920 607.9474 0.0000 0.0000 24513.1993 -36948.1273 311.5169 -61461.3266 -36761.9026 311.4857 -425.0291 -409.3977 350406.2593 -3.7372 -3.5316 PRESSURE: 49917000 -34.5026 106.419 -44.1578 106.419 240.673 -217.806 -44.1578 -217.806 -571.828 GPRESSURE: 49917000 39.0796 324.127 -75.5366 224.661 147.701 -31.6643 -2.85154 -220.288 -506.058 PRESSAVG: 49917000 25.549 36.8374 -0.00370249 36.8374 -3.77113 -1.95181 -0.00370249 -1.95181 14.4629 GPRESSAVG: 49917000 26.3596 36.5268 0.0795947 36.4208 -2.92978 -0.296871 1.2695 -2.90581 15.2548 TIMING: 49917000 CPU: 104123, 0.00932142/step Wall: 104123, 0.00932142/step, 0.214911 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49917000 1916.0567 10438.2947 6899.3754 94.7560 -81235.0605 459.3908 0.0000 0.0000 24369.2471 -37057.9398 309.6876 -61427.1869 -36868.4703 310.0960 -121.8859 -106.4259 350113.0527 12.0802 12.8949 PRESSURE: 49917500 -488.209 -214.472 -80.3581 -214.472 -455.345 27.0162 -80.3581 27.0161 -54.726 GPRESSURE: 49917500 -446.499 -191.502 -27.855 -112.018 -448.929 35.1926 99.0045 28.7251 -51.1365 PRESSAVG: 49917500 10.356 18.0366 -32.5903 18.0366 -0.766326 6.98639 -32.5903 6.98639 -6.1877 GPRESSAVG: 49917500 11.9045 19.2535 -34.6168 18.0662 -1.97026 6.40248 -32.9132 6.42959 -6.99626 TIMING: 49917500 CPU: 104128, 0.00924314/step Wall: 104128, 0.00924314/step, 0.211822 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49917500 1909.5711 10471.9537 6792.4551 95.3543 -81255.9791 500.6787 0.0000 0.0000 24396.5105 -37089.4558 310.0340 -61485.9663 -36912.2689 311.0600 -332.7598 -315.5217 349035.4686 1.1340 0.9793 LDB: ============= START OF LOAD BALANCING ============== 104132 LDB: ============== END OF LOAD BALANCING =============== 104132 LDB: =============== DONE WITH MIGRATION ================ 104132 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104133 LDB: Largest compute 3083 load 0.046248 is 14.0% of average load 0.330099 LDB: Average compute 0.011265 is 3.4% of average load 0.330099 LDB: TIME 104133 LOAD: AVG 0.330099 MAX 0.359332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104133 LOAD: AVG 0.330099 MAX 0.359332 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104133 LOAD: AVG 0.330099 MAX 0.34792 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104133 LDB: =============== DONE WITH MIGRATION ================ 104133 Info: useSync: 1 useProxySync: 0 PRESSURE: 49918000 -5.15784 -123.478 -332.192 -123.478 -289.483 99.3082 -332.192 99.3082 -291.815 GPRESSURE: 49918000 -117.572 -171.353 -413.629 -27.6388 -304.201 180.657 -249.234 21.0507 -150.517 PRESSAVG: 49918000 -11.2494 11.4038 -74.0648 11.4038 -7.0453 70.0657 -74.0648 70.0657 -17.9806 GPRESSAVG: 49918000 -11.0133 10.6522 -71.7024 11.5195 -6.28108 71.4155 -74.3644 70.1822 -18.4933 TIMING: 49918000 CPU: 104133, 0.00924674/step Wall: 104133, 0.00924674/step, 0.21062 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49918000 1899.7588 10516.3077 6864.5503 78.4155 -81238.5902 367.3820 0.0000 0.0000 24670.9088 -36841.2672 313.5211 -61512.1759 -36663.9412 311.0059 -195.4854 -190.7633 349343.3104 -12.0917 -11.9292 PRESSURE: 49918500 -237.624 -345.651 332.177 -345.651 -110.344 -217.222 332.177 -217.222 236.361 GPRESSURE: 49918500 -177.756 -230.831 313.327 -240.712 -70.3546 -175.64 212.455 -250.924 205.155 PRESSAVG: 49918500 -55.8884 7.41114 3.44857 7.41114 31.1677 27.0289 3.44857 27.0289 -17.1872 GPRESSAVG: 49918500 -56.7512 7.27043 4.33846 7.32502 30.0269 28.9345 3.31193 25.6487 -15.8149 TIMING: 49918500 CPU: 104137, 0.00926905/step Wall: 104137, 0.00926905/step, 0.209841 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49918500 1893.9770 10437.5477 6834.8487 80.8763 -81350.7412 241.3878 0.0000 0.0000 24451.0279 -37411.0756 310.7268 -61862.1035 -37231.8260 311.2042 -37.2023 -14.3184 349379.9758 -13.9693 -14.1798 PRESSURE: 49919000 -380.992 -111.659 -77.9944 -111.659 333.575 122.708 -77.9944 122.708 -367.266 GPRESSURE: 49919000 -208.334 -283.271 -38.1693 -205.977 302.218 198.33 -5.52005 -121.273 -449.355 PRESSAVG: 49919000 -20.13 -3.74644 -49.5357 -3.74644 -19.033 -15.3885 -49.5357 -15.3885 16.2865 GPRESSAVG: 49919000 -20.3176 -1.15973 -50.3884 -1.48522 -17.73 -17.0385 -47.2566 -14.6198 14.6118 TIMING: 49919000 CPU: 104142, 0.00926749/step Wall: 104142, 0.00926749/step, 0.208518 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49919000 1924.1220 10463.9230 6922.3215 93.2298 -81321.8293 350.8923 0.0000 0.0000 24319.0962 -37248.2445 309.0502 -61567.3407 -37073.9153 309.8440 -138.2278 -118.4903 348475.5491 -7.6255 -7.8119 LDB: ============= START OF LOAD BALANCING ============== 104147 LDB: ============== END OF LOAD BALANCING =============== 104147 LDB: =============== DONE WITH MIGRATION ================ 104147 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104147 LDB: Largest compute 3083 load 0.046158 is 14.0% of average load 0.330239 LDB: Average compute 0.011229 is 3.4% of average load 0.330239 LDB: TIME 104147 LOAD: AVG 0.330239 MAX 0.354322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104147 LOAD: AVG 0.330239 MAX 0.354322 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104147 LOAD: AVG 0.330239 MAX 0.347955 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104147 LDB: =============== DONE WITH MIGRATION ================ 104147 Info: useSync: 1 useProxySync: 0 PRESSURE: 49919500 -153.24 143.626 479.261 143.626 -327.398 37.3852 479.261 37.3852 -40.2183 GPRESSURE: 49919500 -27.1418 198.994 542.338 -42.7578 -306.293 150.512 498.658 -53.0026 -59.1219 PRESSAVG: 49919500 -66.8379 -67.4561 -0.603209 -67.4561 26.9972 38.7814 -0.603209 38.7814 -23.2287 GPRESSAVG: 49919500 -65.8074 -66.9083 0.105304 -68.7148 27.2418 38.7976 -1.60966 40.9918 -23.5066 TIMING: 49919500 CPU: 104146, 0.00930192/step Wall: 104146, 0.00930192/step, 0.208001 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49919500 1970.0377 10506.1948 6846.9912 85.5887 -81233.6077 441.9558 0.0000 0.0000 24583.3375 -36799.5020 312.4083 -61382.8395 -36623.4994 310.9693 -173.6188 -130.8524 350783.8773 -21.0231 -20.6907 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 -142.118 -113.127 -194.733 -113.127 244.564 215.509 -194.733 215.509 -60.0086 GPRESSURE: 49920000 -84.4468 -152.51 -331.201 129.582 243.455 96.2566 -335.863 286.451 -27.6503 PRESSAVG: 49920000 -21.4595 -1.53414 -3.85951 -1.53414 42.7248 26.7967 -3.85951 26.7967 -4.13302 GPRESSAVG: 49920000 -20.8161 -2.44547 -5.80454 -1.36986 43.6545 25.3929 -2.30267 27.1615 -2.58689 TIMING: 49920000 CPU: 104151, 0.00924591/step Wall: 104151, 0.00924591/step, 0.205465 hours remaining, 3951.238281 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: 49920000 1910.4983 10562.7337 6883.9286 89.8903 -81685.7367 693.1421 0.0000 0.0000 24632.6635 -36912.8802 313.0351 -61545.5437 -36728.2983 312.6862 14.1458 43.7860 349945.1756 5.7107 6.7505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49920000 PRESSURE: 49920500 -507.036 234.941 322.835 234.941 -146.5 -401.624 322.835 -401.624 -165.24 GPRESSURE: 49920500 -503.423 125.877 333.133 277.551 -139.729 -442.557 280.449 -350.269 -135.206 PRESSAVG: 49920500 -50.2429 9.32559 38.4079 9.32559 43.5269 -33.3285 38.4079 -33.3285 -15.7497 GPRESSAVG: 49920500 -50.6226 10.9295 36.9933 7.94386 41.4312 -32.9687 37.2829 -35.0867 -14.9804 TIMING: 49920500 CPU: 104156, 0.00937663/step Wall: 104156, 0.00937663/step, 0.207067 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49920500 1873.5348 10476.5351 6858.5381 90.9847 -81196.2854 501.7072 0.0000 0.0000 24328.9889 -37065.9965 309.1760 -61394.9855 -36891.3198 310.9653 -272.9253 -259.4526 351244.1104 -7.4886 -8.0573 LDB: ============= START OF LOAD BALANCING ============== 104162 LDB: ============== END OF LOAD BALANCING =============== 104162 LDB: =============== DONE WITH MIGRATION ================ 104162 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104162 LDB: Largest compute 3084 load 0.046023 is 14.0% of average load 0.329410 LDB: Average compute 0.011245 is 3.4% of average load 0.329410 LDB: TIME 104162 LOAD: AVG 0.32941 MAX 0.356581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104162 LOAD: AVG 0.32941 MAX 0.356581 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104162 LOAD: AVG 0.32941 MAX 0.346494 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104162 LDB: =============== DONE WITH MIGRATION ================ 104162 Info: useSync: 1 useProxySync: 0 PRESSURE: 49921000 739.015 -82.874 33.7851 -82.874 194.579 -292.485 33.7851 -292.485 -638.68 GPRESSURE: 49921000 585.432 -26.8735 -52.9126 -263.993 265.346 -265.346 87.1065 -183.801 -481.974 PRESSAVG: 49921000 -44.6884 4.89815 29.9493 4.89815 36.7065 0.220314 29.9493 0.220314 -35.5942 GPRESSAVG: 49921000 -44.891 3.83369 31.8884 6.25095 36.3509 0.849954 29.286 0.146694 -36.782 TIMING: 49921000 CPU: 104160, 0.00927764/step Wall: 104160, 0.00927764/step, 0.203593 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49921000 1918.4094 10435.0670 6849.4577 90.8895 -81173.9998 654.0741 0.0000 0.0000 24361.0030 -36865.0991 309.5828 -61226.1021 -36692.5507 311.1195 98.3045 122.9347 350630.8758 -14.5254 -15.1074 PRESSURE: 49921500 -46.1324 -126.766 -34.8063 -126.766 218.415 -222.477 -34.8063 -222.477 -323.813 GPRESSURE: 49921500 -3.73004 -5.8099 -14.7574 -211.47 131.72 -355.398 -140.69 -105.756 -288.558 PRESSAVG: 49921500 -55.6682 -5.42371 -22.2249 -5.42371 29.1895 -7.5969 -22.2249 -7.5969 -6.55463 GPRESSAVG: 49921500 -56.2669 -5.64666 -21.7017 -5.95598 30.2849 -7.18083 -20.8368 -7.32726 -7.72003 TIMING: 49921500 CPU: 104165, 0.00924849/step Wall: 104165, 0.00924849/step, 0.201669 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49921500 1981.6568 10450.4843 6881.8896 92.0991 -81125.2798 388.0914 0.0000 0.0000 24527.2170 -36803.8416 311.6951 -61331.0586 -36625.8539 311.0178 -50.5099 -53.5226 350800.7079 -11.0111 -11.2340 PRESSURE: 49922000 -205.75 142.019 279.505 142.019 -254.001 -126.742 279.505 -126.742 -71.4848 GPRESSURE: 49922000 -89.1043 114.209 197.81 171.388 -330.942 -156.509 261.003 -91.9294 -11.495 PRESSAVG: 49922000 10.4487 -60.9626 -67.0996 -60.9626 -41.6251 -51.3483 -67.0996 -51.3483 -14.3954 GPRESSAVG: 49922000 11.2304 -57.867 -67.293 -62.255 -41.2593 -50.1102 -65.254 -52.3388 -13.3171 TIMING: 49922000 CPU: 104170, 0.00928252/step Wall: 104170, 0.00928252/step, 0.201121 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49922000 1943.4854 10602.7090 6857.9947 100.8119 -81340.2211 293.4654 0.0000 0.0000 24634.1844 -36907.5703 313.0544 -61541.7547 -36727.4144 311.7811 -177.0786 -143.8471 349740.6615 -15.1906 -14.4487 PRESSURE: 49922500 158.773 113.691 -446.453 113.691 -58.0175 -265.554 -446.453 -265.554 147.146 GPRESSURE: 49922500 255.789 82.516 -583.904 214.469 -35.4065 -181.545 -228.772 -190.131 51.2458 PRESSAVG: 49922500 34.488 -32.8627 -90.5872 -32.8627 -22.8717 -6.57378 -90.5872 -6.57378 18.5738 GPRESSAVG: 49922500 33.6908 -32.8867 -89.854 -31.006 -22.6955 -7.90705 -92.0077 -6.58083 18.7665 TIMING: 49922500 CPU: 104174, 0.0092552/step Wall: 104174, 0.0092552/step, 0.199244 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49922500 1910.7506 10371.6908 6874.1044 91.0060 -81653.5727 783.2264 0.0000 0.0000 24114.6227 -37508.1719 306.4518 -61622.7946 -37330.2320 310.0577 82.6339 90.5427 350200.2366 10.0634 9.9206 LDB: ============= START OF LOAD BALANCING ============== 104177 LDB: ============== END OF LOAD BALANCING =============== 104177 LDB: =============== DONE WITH MIGRATION ================ 104177 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104177 LDB: Largest compute 454 load 0.045612 is 13.8% of average load 0.329765 LDB: Average compute 0.011239 is 3.4% of average load 0.329765 LDB: TIME 104177 LOAD: AVG 0.329765 MAX 0.352565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104177 LOAD: AVG 0.329765 MAX 0.352565 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104177 LOAD: AVG 0.329765 MAX 0.347484 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104177 LDB: =============== DONE WITH MIGRATION ================ 104177 Info: useSync: 1 useProxySync: 0 PRESSURE: 49923000 -110.359 -197.014 126.469 -197.014 -141.302 -401.155 126.469 -401.155 -592.95 GPRESSURE: 49923000 21.1511 -325.966 146.377 -36.4077 -87.5867 -380.784 98.8255 -310.827 -707.934 PRESSAVG: 49923000 7.29476 -72.7854 -46.7296 -72.7854 -10.4614 -42.4176 -46.7296 -42.4176 -33.5228 GPRESSAVG: 49923000 8.17553 -73.0565 -46.1357 -73.0102 -10.1917 -41.1741 -47.3524 -41.3926 -34.2045 TIMING: 49923000 CPU: 104179, 0.00927279/step Wall: 104179, 0.00927279/step, 0.198335 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49923000 1877.9514 10439.3516 6852.5427 96.6286 -81217.8389 368.1387 0.0000 0.0000 24424.3938 -37158.8322 310.3884 -61583.2260 -36990.2086 309.1477 -281.5370 -258.1232 349899.5304 -12.2298 -12.0735 PRESSURE: 49923500 335.895 68.7433 -196.271 68.7433 -101.663 89.6022 -196.271 89.6022 -100.441 GPRESSURE: 49923500 307.286 9.03021 -398.505 193.743 -112.538 184.937 -159.077 44.5174 -25.1797 PRESSAVG: 49923500 75.5799 -18.573 15.1484 -18.573 -44.7449 -23.3429 15.1484 -23.3429 18.7078 GPRESSAVG: 49923500 76.3778 -17.9718 13.8691 -18.1424 -45.7074 -23.5404 18.0479 -22.661 19.1205 TIMING: 49923500 CPU: 104184, 0.00923136/step Wall: 104184, 0.00923136/step, 0.196166 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49923500 1889.0207 10485.3134 6840.0833 94.7007 -81374.9890 548.7649 0.0000 0.0000 24361.0056 -37156.1004 309.5828 -61517.1060 -36977.5554 310.0085 44.5974 56.5229 349243.5028 16.5143 16.5970 PRESSURE: 49924000 504.393 -233.199 -405.056 -233.199 132.305 229.799 -405.056 229.799 218.131 GPRESSURE: 49924000 425.764 -77.5803 -341.509 -316.191 170.417 206.992 -406.75 31.1726 293.037 PRESSAVG: 49924000 -16.1563 -9.70646 -3.43653 -9.70646 -1.60361 -27.9804 -3.43653 -27.9804 -2.95151 GPRESSAVG: 49924000 -16.2175 -7.99067 -2.01954 -10.8653 -2.2721 -27.7484 -5.46047 -30.5123 -2.35125 TIMING: 49924000 CPU: 104188, 0.00925388/step Wall: 104188, 0.00925388/step, 0.19536 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49924000 1925.0024 10598.6129 6826.3604 99.8242 -81694.2304 675.2624 0.0000 0.0000 24471.7832 -37097.3849 310.9906 -61569.1681 -36923.0642 310.4676 284.9428 296.4060 349561.8730 -6.9038 -6.9469 LDB: ============= START OF LOAD BALANCING ============== 104192 LDB: ============== END OF LOAD BALANCING =============== 104192 LDB: =============== DONE WITH MIGRATION ================ 104192 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104192 LDB: Largest compute 454 load 0.047357 is 14.5% of average load 0.327456 LDB: Average compute 0.011177 is 3.4% of average load 0.327456 LDB: TIME 104192 LOAD: AVG 0.327456 MAX 0.35216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104192 LOAD: AVG 0.327456 MAX 0.35216 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104192 LOAD: AVG 0.327456 MAX 0.34449 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104192 LDB: =============== DONE WITH MIGRATION ================ 104192 Info: useSync: 1 useProxySync: 0 PRESSURE: 49924500 426.397 -234.405 -154.734 -234.405 208.549 -257.089 -154.734 -257.089 575.283 GPRESSURE: 49924500 555.351 -72.7783 26.6917 -53.8313 188.559 -137.386 -116.512 -285.644 515.04 PRESSAVG: 49924500 41.0431 3.31471 13.0672 3.31471 -26.5698 -17.8128 13.0672 -17.8128 -0.116252 GPRESSAVG: 49924500 39.655 3.0102 13.3181 2.21638 -27.1652 -17.4264 13.6031 -16.8617 1.73698 TIMING: 49924500 CPU: 104193, 0.00928133/step Wall: 104193, 0.00928133/step, 0.19465 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49924500 1933.1176 10597.4552 6894.8502 102.5186 -81671.5325 662.2728 0.0000 0.0000 24244.6059 -37236.7122 308.1036 -61481.3181 -37063.4183 310.1171 403.4096 419.6500 349304.0411 4.7857 4.7422 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 273.124 193.401 -226.222 193.401 12.3245 -169.667 -226.222 -169.667 120.089 GPRESSURE: 49925000 424.18 57.7886 -181.382 366.728 -10.1007 -120.151 -189.999 -46.5234 113.146 PRESSAVG: 49925000 58.8831 -81.9992 -48.3237 -81.9992 -90.4023 18.8552 -48.3237 18.8552 -58.9276 GPRESSAVG: 49925000 58.6581 -83.3814 -48.6109 -81.8013 -87.6847 18.5315 -47.0976 18.5805 -58.6569 TIMING: 49925000 CPU: 104197, 0.00929513/step Wall: 104197, 0.00929513/step, 0.193648 hours remaining, 3951.238281 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: 49925000 1900.6730 10441.0140 6808.1106 96.8077 -81555.4193 673.1306 0.0000 0.0000 24516.1300 -37119.5535 311.5542 -61635.6835 -36940.4270 310.5399 135.1792 175.7416 350490.8957 -30.1489 -29.2278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49925000 PRESSURE: 49925500 -291.771 -114.839 79.2805 -114.839 -731.391 -66.5097 79.2805 -66.5097 334.061 GPRESSURE: 49925500 -300.027 71.4373 -83.725 50.2284 -653.042 1.08127 179.679 -48.9601 349.492 PRESSAVG: 49925500 30.198 27.1756 -10.3969 27.1756 -23.9519 -20.8481 -10.3969 -20.8481 7.85842 GPRESSAVG: 49925500 31.2039 29.1915 -11.8537 23.3937 -23.4921 -19.4887 -9.74526 -20.242 7.47454 TIMING: 49925500 CPU: 104202, 0.00924383/step Wall: 104202, 0.00924383/step, 0.191296 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49925500 1913.5822 10492.9164 6916.1842 77.2504 -81302.9211 484.3298 0.0000 0.0000 24412.4944 -37006.1638 310.2372 -61418.6582 -36824.2401 311.8785 -229.7003 -201.1923 350529.0059 4.7015 5.0621 LDB: ============= START OF LOAD BALANCING ============== 104206 LDB: ============== END OF LOAD BALANCING =============== 104206 LDB: =============== DONE WITH MIGRATION ================ 104206 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104207 LDB: Largest compute 454 load 0.044618 is 13.5% of average load 0.329625 LDB: Average compute 0.011233 is 3.4% of average load 0.329625 LDB: TIME 104207 LOAD: AVG 0.329625 MAX 0.354203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104207 LOAD: AVG 0.329625 MAX 0.354203 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104207 LOAD: AVG 0.329625 MAX 0.34753 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104207 LDB: =============== DONE WITH MIGRATION ================ 104207 Info: useSync: 1 useProxySync: 0 PRESSURE: 49926000 101.873 57.0451 -16.0047 57.0451 -236.818 -313.901 -16.0047 -313.901 -208 GPRESSURE: 49926000 57.7642 -135.904 -26.7793 5.12016 -177.08 -352.716 -15.3616 -191.741 -203.14 PRESSAVG: 49926000 -10.4214 -52.0184 7.59945 -52.0184 -3.86608 -15.481 7.59945 -15.481 4.83364 GPRESSAVG: 49926000 -9.74235 -52.1256 9.24592 -51.2335 -4.2501 -16.4435 7.48862 -14.1504 5.38813 TIMING: 49926000 CPU: 104207, 0.0093009/step Wall: 104207, 0.0093009/step, 0.191185 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49926000 1903.8654 10534.2113 6854.8478 95.5773 -81403.3968 545.5538 0.0000 0.0000 24312.2237 -37157.1174 308.9629 -61469.3412 -36989.9764 310.4375 -114.3149 -107.4853 349955.1977 -3.1513 -2.8681 PRESSURE: 49926500 474.515 -192.633 26.4557 -192.633 28.1657 -252.208 26.4557 -252.208 190.936 GPRESSURE: 49926500 567.661 -230.159 135.25 -161.202 29.2397 -270.199 38.1799 -114.034 111.125 PRESSAVG: 49926500 7.06453 -35.8259 5.98626 -35.8259 56.3149 -105.614 5.98626 -105.614 13.5351 GPRESSAVG: 49926500 6.85497 -37.2466 6.97759 -35.0833 56.6427 -105.74 4.66028 -104.807 11.6769 TIMING: 49926500 CPU: 104211, 0.00929864/step Wall: 104211, 0.00929864/step, 0.189847 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49926500 1866.5453 10475.6767 6808.5430 78.6780 -81431.6046 682.2488 0.0000 0.0000 24294.5393 -37225.3737 308.7382 -61519.9129 -37051.0406 309.2622 231.2058 236.0085 350148.9726 25.6382 25.0582 PRESSURE: 49927000 43.3078 175.419 -532.32 175.419 82.126 -161.261 -532.32 -161.261 -137.142 GPRESSURE: 49927000 157.451 -67.2733 -465.744 180.869 117.597 19.0951 -618.038 -219.906 -204.621 PRESSAVG: 49927000 28.7601 -38.8352 -38.9597 -38.8352 -38.6914 36.9144 -38.9597 36.9144 6.21925 GPRESSAVG: 49927000 28.6807 -38.9971 -38.9393 -38.2994 -37.8284 36.4079 -36.4724 35.0303 7.05986 TIMING: 49927000 CPU: 104216, 0.00924991/step Wall: 104216, 0.00924991/step, 0.187568 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49927000 1874.9089 10309.7794 6859.2717 80.0281 -81514.2420 662.2132 0.0000 0.0000 24450.7608 -37277.2798 310.7235 -61728.0407 -37099.1902 308.7735 -3.9027 23.4755 350660.1331 -1.2373 -0.6959 LDB: ============= START OF LOAD BALANCING ============== 104221 LDB: ============== END OF LOAD BALANCING =============== 104221 LDB: =============== DONE WITH MIGRATION ================ 104221 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104222 LDB: Largest compute 3083 load 0.041495 is 12.6% of average load 0.330546 LDB: Average compute 0.011222 is 3.4% of average load 0.330546 LDB: TIME 104222 LOAD: AVG 0.330546 MAX 0.351835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104222 LOAD: AVG 0.330546 MAX 0.351835 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104222 LOAD: AVG 0.330546 MAX 0.348283 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104222 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104222 PRESSURE: 49927500 34.8996 85.9156 89.0365 85.9156 595.176 313.207 89.0365 313.207 79.7323 GPRESSURE: 49927500 90.3593 177.008 -57.6346 229.699 581.867 231.648 33.5287 160.953 101.986 PRESSAVG: 49927500 51.6283 -26.4486 -21.8724 -26.4486 15.165 -46.5889 -21.8724 -46.5889 -1.11064 GPRESSAVG: 49927500 52.5763 -26.3043 -23.8094 -26.5368 14.4317 -47.3806 -23.1242 -48.2097 -0.4273 TIMING: 49927500 CPU: 104221, 0.00930496/step Wall: 104221, 0.00930496/step, 0.187392 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49927500 1853.0315 10341.5978 6862.1865 87.6059 -81512.1443 648.0996 0.0000 0.0000 24449.1633 -37270.4598 310.7031 -61719.6230 -37087.8648 308.7626 236.6026 258.0709 350710.7478 21.8942 22.1936 PRESSURE: 49928000 -13.6866 188.5 -84.3653 188.5 -149.28 295.933 -84.3653 295.933 -254.924 GPRESSURE: 49928000 39.1661 87.9723 11.6881 283.82 -111.777 345.705 -131.754 338.401 -334.606 PRESSAVG: 49928000 44.2103 -7.55276 19.343 -7.55276 -21.9938 -5.18168 19.343 -5.18168 -1.61822 GPRESSAVG: 49928000 45.4821 -7.38582 20.6822 -8.87851 -21.4978 -4.24198 20.5197 -4.49761 -1.87549 TIMING: 49928000 CPU: 104225, 0.00923384/step Wall: 104225, 0.00923384/step, 0.184677 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49928000 1927.3648 10322.0660 6838.2167 84.2525 -81317.4514 543.1072 0.0000 0.0000 24413.1102 -37189.3340 310.2450 -61602.4441 -37010.3782 309.3549 -139.2967 -135.7392 350924.0964 6.8661 7.3696 PRESSURE: 49928500 -153.781 11.755 -276.831 11.755 -828.254 10.126 -276.831 10.126 461.8 GPRESSURE: 49928500 -47.6076 -162.053 -93.7637 -24.2414 -790.59 -192.02 -123.521 -33.8105 385.136 PRESSAVG: 49928500 -40.5484 7.24701 -37.2915 7.24701 -45.8562 -1.96513 -37.2915 -1.96513 -13.6403 GPRESSAVG: 49928500 -40.3085 6.19151 -35.0711 9.34429 -45.4545 -0.497669 -38.9652 0.480772 -14.5113 TIMING: 49928500 CPU: 104230, 0.00924977/step Wall: 104230, 0.00924977/step, 0.183711 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49928500 1929.2614 10401.2055 6875.3329 90.9059 -81313.2896 423.2558 0.0000 0.0000 24284.5394 -37308.7887 308.6111 -61593.3281 -37124.4675 309.6407 -173.4119 -151.0205 351029.2517 -33.3483 -33.4248 LDB: ============= START OF LOAD BALANCING ============== 104236 LDB: ============== END OF LOAD BALANCING =============== 104236 LDB: =============== DONE WITH MIGRATION ================ 104236 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104236 LDB: Largest compute 3083 load 0.049088 is 14.9% of average load 0.329411 LDB: Average compute 0.011262 is 3.4% of average load 0.329411 LDB: TIME 104236 LOAD: AVG 0.329411 MAX 0.355769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104236 LOAD: AVG 0.329411 MAX 0.355769 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104236 LOAD: AVG 0.329411 MAX 0.347178 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104236 LDB: =============== DONE WITH MIGRATION ================ 104236 Info: useSync: 1 useProxySync: 0 PRESSURE: 49929000 426.771 136.016 -387.129 136.016 137.324 -83.6709 -387.129 -83.6709 171.807 GPRESSURE: 49929000 339.987 127.945 -285.099 98.293 214.672 -131.345 -349.839 -72.1847 257.979 PRESSAVG: 49929000 29.6398 5.49595 -13.3319 5.49595 -29.6466 -39.0553 -13.3319 -39.0553 -35.6876 GPRESSAVG: 49929000 30.6536 5.3754 -11.8811 7.85007 -31.0346 -38.7223 -10.4533 -39.2563 -37.0594 TIMING: 49929000 CPU: 104235, 0.00928108/step Wall: 104235, 0.00928108/step, 0.183044 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49929000 1890.2557 10357.4186 6912.2896 93.7524 -81363.1353 471.9774 0.0000 0.0000 24353.2570 -37284.1848 309.4844 -61637.4418 -37095.1804 309.0781 245.3009 270.8793 349942.6831 -11.8981 -12.4801 PRESSURE: 49929500 381.263 -159.896 217.864 -159.896 707.104 116.967 217.864 116.967 128.809 GPRESSURE: 49929500 500.79 -214.402 185.268 -292.688 599.078 77.3102 241.429 -29.9535 168.839 PRESSAVG: 49929500 45.467 -14.5086 44.8114 -14.5086 12.6181 -49.5397 44.8114 -49.5397 11.3336 GPRESSAVG: 49929500 47.0082 -12.8125 43.4461 -15.9983 16.1858 -49.1082 46.5565 -49.6032 14.0049 TIMING: 49929500 CPU: 104239, 0.00919437/step Wall: 104239, 0.00919437/step, 0.180056 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49929500 1904.5899 10483.5400 6914.4920 97.4769 -81532.4948 701.4135 0.0000 0.0000 24338.6458 -37092.3367 309.2987 -61430.9825 -36907.8224 309.8837 405.7255 422.9023 349356.6870 23.1396 25.7329 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 549.058 95.2517 -230.195 95.2517 393.746 280.735 -230.195 280.735 777.074 GPRESSURE: 49930000 475.04 284.86 -246.952 -7.07362 608.606 210.247 7.12723 180.432 740.073 PRESSAVG: 49930000 20.3896 -39.3572 37.1425 -39.3572 -5.97977 -12.9685 37.1425 -12.9685 -7.37005 GPRESSAVG: 49930000 18.2095 -39.9494 36.5172 -36.6696 -3.78829 -12.6852 36.4384 -14.8601 -6.80049 TIMING: 49930000 CPU: 104244, 0.00931469/step Wall: 104244, 0.00931469/step, 0.181119 hours remaining, 3951.238281 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: 49930000 1871.8215 10403.6958 6779.2996 79.9486 -81592.7249 889.4651 0.0000 0.0000 24402.9046 -37165.5896 310.1153 -61568.4942 -36983.1552 310.4388 573.2927 607.9063 348665.0168 2.3466 2.5402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49930000 PRESSURE: 49930500 379.998 -230.537 -179.839 -230.537 -503.769 207.346 -179.839 207.346 -338.6 GPRESSURE: 49930500 186.264 -182.656 -232.943 -96.0516 -247.765 217.585 49.3874 211.95 -286.74 PRESSAVG: 49930500 -6.78273 -51.75 76.0504 -51.75 -18.5673 -28.3422 76.0504 -28.3422 -7.51073 GPRESSAVG: 49930500 -7.62806 -49.7268 75.5683 -53.5169 -18.4755 -26.975 75.7939 -27.8614 -6.79261 TIMING: 49930500 CPU: 104248, 0.00926438/step Wall: 104248, 0.00926438/step, 0.178854 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49930500 1912.1051 10470.3907 6853.9579 81.8013 -81633.6417 631.6442 0.0000 0.0000 24327.0406 -37356.7019 309.1512 -61683.7425 -37174.4999 309.9102 -154.1238 -116.0804 348799.0406 -10.9536 -10.9654 LDB: ============= START OF LOAD BALANCING ============== 104251 LDB: ============== END OF LOAD BALANCING =============== 104251 LDB: =============== DONE WITH MIGRATION ================ 104251 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104251 LDB: Largest compute 458 load 0.043820 is 13.3% of average load 0.330577 LDB: Average compute 0.011280 is 3.4% of average load 0.330577 LDB: TIME 104251 LOAD: AVG 0.330577 MAX 0.365997 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104251 LOAD: AVG 0.330577 MAX 0.365997 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104251 LOAD: AVG 0.330577 MAX 0.348115 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104251 LDB: =============== DONE WITH MIGRATION ================ 104251 Info: useSync: 1 useProxySync: 0 PRESSURE: 49931000 -46.3919 17.4487 37.8998 17.4487 283.517 7.63871 37.8998 7.63871 44.9668 GPRESSURE: 49931000 -20.0779 150.289 -17.2943 -61.8519 229.821 77.7313 149.231 -62.7041 120.089 PRESSAVG: 49931000 10.7068 -33.9812 44.4882 -33.9812 -4.83268 5.20403 44.4882 5.20403 8.10006 GPRESSAVG: 49931000 10.3969 -34.2548 45.4858 -33.3395 -5.1793 4.87417 41.9489 4.90442 7.8186 TIMING: 49931000 CPU: 104253, 0.00932542/step Wall: 104253, 0.00932542/step, 0.178737 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49931000 1886.3650 10512.2515 6872.3871 91.3589 -81524.0549 712.2274 0.0000 0.0000 24370.1928 -37079.2723 309.6996 -61449.4650 -36898.2510 310.0281 94.0307 109.9441 349297.2666 4.6581 4.3454 PRESSURE: 49931500 -50.3621 241.705 264.671 241.705 -441.006 -119.957 264.671 -119.957 657.389 GPRESSURE: 49931500 38.0816 -93.4602 237.134 302.019 -284.637 36.7668 363.049 -23.2237 495.583 PRESSAVG: 49931500 23.3146 5.28062 48.0119 5.28062 -52.9217 -19.3971 48.0119 -19.3971 30.1167 GPRESSAVG: 49931500 21.7403 5.31494 45.2866 4.70391 -52.6734 -21.64 50.7088 -16.7242 29.3802 TIMING: 49931500 CPU: 104258, 0.00927177/step Wall: 104258, 0.00927177/step, 0.176421 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49931500 1862.6380 10458.1002 6878.4852 92.2260 -81498.2221 604.1881 0.0000 0.0000 24359.4904 -37243.0943 309.5636 -61602.5847 -37057.7578 310.3505 55.3403 83.0094 349421.4968 0.1699 -0.5176 PRESSURE: 49932000 -97.6728 263.935 -170.034 263.935 -168.118 161.528 -170.034 161.528 400.418 GPRESSURE: 49932000 -145.942 254.712 -209.254 214.891 33.7016 101.038 -151.895 9.51848 289.643 PRESSAVG: 49932000 -43.8503 30.3473 37.6366 30.3473 17.5205 -7.50899 37.6366 -7.50899 -3.34723 GPRESSAVG: 49932000 -45.9442 31.7456 37.4673 29.3384 15.7438 -9.04254 36.2025 -8.48311 -4.47402 TIMING: 49932000 CPU: 104262, 0.00943648/step Wall: 104262, 0.00943649/step, 0.178245 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49932000 1940.9381 10664.4102 6853.0178 91.0962 -81636.0766 681.9995 0.0000 0.0000 24372.1510 -37032.4638 309.7245 -61404.6148 -36864.0835 310.1149 44.8755 59.1344 350920.8022 -9.8923 -11.5582 LDB: ============= START OF LOAD BALANCING ============== 104266 LDB: ============== END OF LOAD BALANCING =============== 104266 LDB: =============== DONE WITH MIGRATION ================ 104266 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104266 LDB: Largest compute 454 load 0.042165 is 12.8% of average load 0.328502 LDB: Average compute 0.011210 is 3.4% of average load 0.328502 LDB: TIME 104266 LOAD: AVG 0.328502 MAX 0.360947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104266 LOAD: AVG 0.328502 MAX 0.360947 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104266 LOAD: AVG 0.328502 MAX 0.346143 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104266 LDB: =============== DONE WITH MIGRATION ================ 104266 Info: useSync: 1 useProxySync: 0 PRESSURE: 49932500 -109.521 106.531 53.4698 106.531 -221.191 -204.548 53.4698 -204.548 -178.603 GPRESSURE: 49932500 -4.61127 28.254 77.5635 -59.7886 -276.822 -199.288 29.9181 -153.953 -118.71 PRESSAVG: 49932500 31.5597 -21.9497 -12.3674 -21.9497 -49.4193 -28.7669 -12.3674 -28.7669 -1.66911 GPRESSAVG: 49932500 34.1699 -23.4861 -11.1522 -19.3355 -49.938 -30.6274 -13.2529 -26.2704 -3.20761 TIMING: 49932500 CPU: 104267, 0.00931395/step Wall: 104267, 0.00931395/step, 0.174637 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49932500 1909.5946 10372.4322 6976.1141 106.3911 -81528.0700 630.0707 0.0000 0.0000 24519.0206 -37014.4467 311.5909 -61533.4673 -36833.5776 310.9053 -169.7715 -133.3811 349226.4265 -6.5096 -6.3253 PRESSURE: 49933000 413.654 11.4487 300.531 11.4487 683.026 -293.607 300.531 -293.607 734.455 GPRESSURE: 49933000 585.473 109.809 174.961 -77.3572 503.193 -387.476 374.753 -99.8623 763.92 PRESSAVG: 49933000 41.609 30.0449 39.5601 30.0449 -21.9778 -31.4338 39.5601 -31.4338 6.28001 GPRESSAVG: 49933000 39.2995 29.0359 39.4664 30.6454 -23.7004 -29.9238 39.5469 -36.6027 6.62484 TIMING: 49933000 CPU: 104272, 0.00934776/step Wall: 104272, 0.00934776/step, 0.173972 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49933000 1855.8843 10562.8893 6837.0786 91.3408 -81652.0549 863.5206 0.0000 0.0000 24504.9068 -36936.4344 311.4115 -61441.3412 -36765.5640 310.3987 610.3782 617.5283 348619.0250 8.6371 7.4080 PRESSURE: 49933500 324.262 16.177 288.339 16.177 -281.636 -270.423 288.339 -270.423 414.084 GPRESSURE: 49933500 371.062 13.0671 314.797 -42.4118 -165.193 -413.797 184.371 -200.352 315.046 PRESSAVG: 49933500 -17.3997 -20.0302 8.5961 -20.0302 15.3249 -32.5195 8.5961 -32.5195 -26.2339 GPRESSAVG: 49933500 -16.2349 -21.4278 8.97608 -21.6793 16.4089 -33.0043 9.35645 -30.9871 -26.4278 TIMING: 49933500 CPU: 104276, 0.00928335/step Wall: 104276, 0.00928335/step, 0.171484 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49933500 1910.4999 10547.9276 6893.0357 92.1792 -81351.6486 654.1148 0.0000 0.0000 24436.0673 -36817.8243 310.5367 -61253.8915 -36632.1538 311.4185 152.2368 173.6385 349754.1749 -9.4362 -8.7513 LDB: ============= START OF LOAD BALANCING ============== 104281 LDB: ============== END OF LOAD BALANCING =============== 104281 LDB: =============== DONE WITH MIGRATION ================ 104281 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104281 LDB: Largest compute 3084 load 0.045219 is 13.7% of average load 0.329250 LDB: Average compute 0.011232 is 3.4% of average load 0.329250 LDB: TIME 104281 LOAD: AVG 0.32925 MAX 0.3555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104281 LOAD: AVG 0.32925 MAX 0.3555 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104281 LOAD: AVG 0.32925 MAX 0.347044 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104281 LDB: =============== DONE WITH MIGRATION ================ 104281 Info: useSync: 1 useProxySync: 0 PRESSURE: 49934000 -386.895 171.335 2.29246 171.335 -323.632 115.068 2.29246 115.068 -162.549 GPRESSURE: 49934000 -308.029 270.678 75.0056 122.276 -339.712 184.158 -88.4755 77.9041 -205.619 PRESSAVG: 49934000 36.7601 10.4294 6.78287 10.4294 -75.2421 9.43909 6.78287 9.43909 1.57722 GPRESSAVG: 49934000 37.1297 8.63958 5.77266 11.6351 -75.055 9.59544 6.6062 9.34379 2.68355 TIMING: 49934000 CPU: 104281, 0.00924391/step Wall: 104281, 0.00924391/step, 0.169472 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49934000 1904.9830 10667.2474 6886.0093 89.0840 -81063.7938 518.8138 0.0000 0.0000 24245.8987 -36751.7575 308.1200 -60997.6563 -36578.6962 311.4502 -291.0253 -284.4533 350859.0022 -12.3016 -11.7473 PRESSURE: 49934500 571.004 192.564 -308.854 192.564 -256.42 146.865 -308.854 146.865 70.453 GPRESSURE: 49934500 586.938 399.83 -386.119 59.3058 -157.723 113.643 -121.625 -1.23976 79.3477 PRESSAVG: 49934500 38.8962 73.5253 -37.7923 73.5253 26.1028 84.6336 -37.7923 84.6336 -26.0966 GPRESSAVG: 49934500 39.3359 73.9884 -35.5392 73.5159 28.3026 84.5756 -36.0673 87.1686 -25.7155 TIMING: 49934500 CPU: 104286, 0.00924414/step Wall: 104286, 0.00924414/step, 0.168192 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49934500 1934.1903 10586.2775 6847.1717 94.2828 -81619.6157 762.9833 0.0000 0.0000 24369.0681 -37025.6419 309.6853 -61394.7101 -36844.9168 310.8709 128.3456 169.5207 348769.4388 12.9674 13.9743 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 -509.14 486.462 207.889 486.462 14.0784 -151.955 207.889 -151.955 -153.08 GPRESSURE: 49935000 -466.973 267.725 225.793 331.006 141.199 -82.0875 87.3817 -187.318 -200.526 PRESSAVG: 49935000 53.0243 -52.8977 26.5396 -52.8977 -55.8267 55.3913 26.5396 55.3913 17.7538 GPRESSAVG: 49935000 53.616 -53.1636 24.9412 -52.8836 -57.9351 57.0159 25.0696 53.2449 19.0596 TIMING: 49935000 CPU: 104290, 0.00932591/step Wall: 104290, 0.00932591/step, 0.168385 hours remaining, 3951.238281 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: 49935000 1899.0491 10442.5842 6878.0633 75.4987 -81332.5747 591.9772 0.0000 0.0000 24329.7656 -37115.6366 309.1858 -61445.4022 -36926.4022 310.1640 -216.0471 -175.4334 351155.6205 4.9838 4.9135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49935000 LDB: ============= START OF LOAD BALANCING ============== 104296 LDB: ============== END OF LOAD BALANCING =============== 104296 LDB: =============== DONE WITH MIGRATION ================ 104296 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104296 LDB: Largest compute 3083 load 0.044791 is 13.6% of average load 0.329516 LDB: Average compute 0.011236 is 3.4% of average load 0.329516 LDB: TIME 104296 LOAD: AVG 0.329516 MAX 0.351806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104296 LOAD: AVG 0.329516 MAX 0.351806 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104296 LOAD: AVG 0.329516 MAX 0.347323 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104296 LDB: =============== DONE WITH MIGRATION ================ 104296 Info: useSync: 1 useProxySync: 0 PRESSURE: 49935500 -11.0021 -62.2098 1.97858 -62.2098 -79.9035 104.37 1.97858 104.37 -686.526 GPRESSURE: 49935500 -86.1343 83.5438 -77.1918 -70.544 8.10626 21.591 -180.136 -28.9212 -611.385 PRESSAVG: 49935500 -2.40552 -6.16786 0.691427 -6.16786 16.6834 36.6988 0.691427 36.6988 6.84495 GPRESSAVG: 49935500 -2.74706 -5.37241 -0.373239 -6.18166 17.2329 36.6269 2.69823 35.0634 5.91544 TIMING: 49935500 CPU: 104295, 0.00918868/step Wall: 104295, 0.00918868/step, 0.16463 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49935500 1916.2981 10494.3141 6803.4652 89.7262 -81407.5972 550.4318 0.0000 0.0000 24482.0801 -37071.2817 311.1215 -61553.3618 -36896.6997 309.6713 -259.1438 -229.8042 349800.3693 7.0409 6.8004 PRESSURE: 49936000 -360.259 36.6426 75.8553 36.6426 89.0854 308.387 75.8553 308.387 -759.011 GPRESSURE: 49936000 -384.15 142.301 113.488 -18.7681 80.9719 203.745 178.46 319.534 -698.51 PRESSAVG: 49936000 46.4043 17.7337 -15.8886 17.7337 -1.19258 -21.4395 -15.8886 -21.4395 1.98577 GPRESSAVG: 49936000 48.2614 16.7322 -15.5594 16.7968 -0.777347 -22.9619 -16.1477 -19.6379 1.39701 TIMING: 49936000 CPU: 104300, 0.0092787/step Wall: 104300, 0.0092787/step, 0.164955 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49936000 1907.8526 10500.7111 6819.1486 85.8461 -81446.6121 636.0054 0.0000 0.0000 24571.2385 -36925.8099 312.2545 -61497.0484 -36752.8924 310.6792 -343.3950 -333.8960 351227.4878 15.7325 16.2937 PRESSURE: 49936500 92.2358 -105.971 -141.019 -105.971 -289.267 -110.075 -141.019 -110.075 -169.265 GPRESSURE: 49936500 193.375 54.4282 -270.825 -146.815 -215.585 -109.834 -171.938 -176.895 -208.824 PRESSAVG: 49936500 -13.8712 11.6945 -14.1493 11.6945 -35.5393 15.912 -14.1493 15.912 -10.6887 GPRESSAVG: 49936500 -14.1509 14.0195 -14.645 9.194 -35.053 17.184 -14.2929 17.0594 -11.0398 TIMING: 49936500 CPU: 104304, 0.0092215/step Wall: 104304, 0.0092215/step, 0.162657 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49936500 1860.2539 10460.0588 6865.6453 93.9444 -81411.8808 668.9541 0.0000 0.0000 24707.2556 -36755.7688 313.9830 -61463.0244 -36566.6538 311.8395 -122.0987 -77.0111 350678.0472 -20.0331 -20.0812 LDB: ============= START OF LOAD BALANCING ============== 104310 LDB: ============== END OF LOAD BALANCING =============== 104310 LDB: =============== DONE WITH MIGRATION ================ 104310 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104311 LDB: Largest compute 454 load 0.044896 is 13.7% of average load 0.328416 LDB: Average compute 0.011217 is 3.4% of average load 0.328416 LDB: TIME 104311 LOAD: AVG 0.328416 MAX 0.352059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104311 LOAD: AVG 0.328416 MAX 0.352059 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104311 LOAD: AVG 0.328416 MAX 0.345886 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104311 LDB: =============== DONE WITH MIGRATION ================ 104311 Info: useSync: 1 useProxySync: 0 PRESSURE: 49937000 -30.4635 -70.1343 362.722 -70.1343 -49.9847 -159.303 362.722 -159.303 -185.804 GPRESSURE: 49937000 -47.6508 -106.642 315.884 -144.669 41.7845 -58.9577 412.338 -9.10274 -176.865 PRESSAVG: 49937000 -16.6403 22.3365 14.5784 22.3365 30.4663 -3.21178 14.5784 -3.21178 -9.94619 GPRESSAVG: 49937000 -15.9663 20.9086 14.9882 25.0116 28.444 -2.19695 14.1365 -1.78109 -8.70041 TIMING: 49937000 CPU: 104309, 0.00925682/step Wall: 104309, 0.00925682/step, 0.161994 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49937000 1899.3433 10470.4183 6905.4476 99.3592 -81321.9585 697.4303 0.0000 0.0000 24618.4277 -36631.5321 312.8542 -61249.9598 -36448.0381 312.0367 -88.7506 -60.9106 351834.8111 1.2932 1.2591 PRESSURE: 49937500 -40.3013 -24.9091 666.103 -24.9091 95.7408 81.4595 666.103 81.4595 133.117 GPRESSURE: 49937500 26.1953 -312.829 543.727 84.6573 88.3384 115.004 689.065 -38.2934 74.8189 PRESSAVG: 49937500 -31.5133 31.6396 34.5889 31.6396 -9.67225 33.0676 34.5889 33.0676 26.3979 GPRESSAVG: 49937500 -31.0378 31.5038 33.5959 31.5855 -9.33357 32.8165 36.0136 32.4617 26.8422 TIMING: 49937500 CPU: 104313, 0.00925626/step Wall: 104313, 0.00925626/step, 0.160699 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49937500 1936.1059 10572.0554 6910.1347 88.9650 -81362.8744 742.0702 0.0000 0.0000 24597.7243 -36515.8189 312.5911 -61113.5433 -36330.9272 312.2973 62.8520 63.1176 350637.4228 -4.9292 -4.5097 PRESSURE: 49938000 -34.8358 63.9915 -88.971 63.9915 -28.6292 -436.218 -88.971 -436.218 -180.161 GPRESSURE: 49938000 1.64443 175.183 173.866 86.6687 -38.5982 -555.565 -308.841 -304.109 -243.487 PRESSAVG: 49938000 12.4332 0.118697 -27.4328 0.118697 32.7467 13.1927 -27.4328 13.1927 -10.6771 GPRESSAVG: 49938000 13.6918 1.98773 -27.7674 1.53743 32.2748 11.7873 -26.6935 14.2124 -12.1908 TIMING: 49938000 CPU: 104318, 0.00929322/step Wall: 104318, 0.00929322/step, 0.16005 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49938000 1911.4179 10540.2297 6931.4863 87.9511 -81083.3992 635.6020 0.0000 0.0000 24526.1768 -36450.5356 311.6818 -60976.7124 -36279.2068 313.1577 -81.2086 -93.4803 351380.3846 11.5009 11.2586 PRESSURE: 49938500 -291.535 262.481 375.015 262.481 289.639 -516.337 375.015 -516.337 -625.714 GPRESSURE: 49938500 -128.341 165.462 212.702 304.971 108.491 -598.257 170.31 -603.967 -555.126 PRESSAVG: 49938500 23.205 6.60289 -17.1741 6.60289 -36.7885 -44.3434 -17.1741 -44.3434 17.8614 GPRESSAVG: 49938500 23.3751 5.87787 -17.2718 5.86827 -36.6983 -43.0488 -17.6849 -45.4518 15.5166 TIMING: 49938500 CPU: 104323, 0.00927106/step Wall: 104323, 0.00927106/step, 0.158381 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49938500 2000.9465 10435.9964 6851.1242 89.4082 -81059.9228 656.1008 0.0000 0.0000 24690.9285 -36335.4182 313.7755 -61026.3467 -36160.4900 313.5556 -209.2033 -191.6589 351079.1752 1.4260 0.7311 LDB: ============= START OF LOAD BALANCING ============== 104325 LDB: ============== END OF LOAD BALANCING =============== 104325 LDB: =============== DONE WITH MIGRATION ================ 104325 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104326 LDB: Largest compute 454 load 0.044336 is 13.5% of average load 0.328342 LDB: Average compute 0.011196 is 3.4% of average load 0.328342 LDB: TIME 104326 LOAD: AVG 0.328342 MAX 0.361348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104326 LOAD: AVG 0.328342 MAX 0.361348 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104326 LOAD: AVG 0.328342 MAX 0.345459 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104326 LDB: =============== DONE WITH MIGRATION ================ 104326 Info: useSync: 1 useProxySync: 0 PRESSURE: 49939000 -148.378 190.322 -0.227957 190.322 363.382 110.63 -0.227957 110.63 -279.604 GPRESSURE: 49939000 -0.711104 50.3452 -135.951 244.024 347.145 -53.6179 69.5461 128.851 -318.438 PRESSAVG: 49939000 54.8452 -16.3576 0.199733 -16.3576 -32.0007 -21.9502 0.199733 -21.9502 -0.540503 GPRESSAVG: 49939000 53.778 -14.8635 0.363594 -15.0742 -31.7777 -20.0493 0.725878 -23.2192 -0.599837 TIMING: 49939000 CPU: 104327, 0.00931765/step Wall: 104327, 0.00931765/step, 0.157882 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49939000 1946.6687 10448.3676 6887.0183 85.6030 -81170.1955 701.8219 0.0000 0.0000 24548.9217 -36551.7942 311.9709 -61100.7159 -36369.1855 312.8323 -21.5333 9.3321 351449.6120 7.4347 7.1335 PRESSURE: 49939500 57.0793 -160.608 175.603 -160.608 170.347 -120.489 175.603 -120.489 84.7776 GPRESSURE: 49939500 -5.56302 -4.76543 287.132 95.0655 391.837 -220.85 148.936 90.452 -50.1459 PRESSAVG: 49939500 -1.46515 -58.0843 -2.37797 -58.0843 -17.0326 -15.0394 -2.37797 -15.0394 -42.0631 GPRESSAVG: 49939500 -1.94508 -56.6339 -1.81295 -57.9547 -16.2061 -16.533 -5.4134 -13.3049 -41.607 TIMING: 49939500 CPU: 104332, 0.00927062/step Wall: 104332, 0.00927062/step, 0.155798 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49939500 1950.6404 10609.3414 6893.1400 93.6291 -81306.0417 664.8391 0.0000 0.0000 24523.1561 -36571.2956 311.6435 -61094.4517 -36387.9464 312.1660 104.0678 112.0428 350444.3537 -20.1870 -19.9194 PRESSURE: 49940000 -791.928 274.931 101.923 274.931 -140.832 378.254 101.923 378.254 -62.7243 GPRESSURE: 49940000 -642.792 357.803 -108.146 237.245 -135.224 280.664 -247.703 358.6 -112.812 PRESSAVG: 49940000 39.712 -24.3611 -9.58601 -24.3611 -16.3486 9.38741 -9.58601 9.38741 -23.8428 GPRESSAVG: 49940000 38.9593 -23.9909 -8.57208 -23.7772 -14.8534 9.68024 -10.8448 6.48505 -25.1896 TIMING: 49940000 CPU: 104337, 0.00932614/step Wall: 104337, 0.00932614/step, 0.155436 hours remaining, 3951.238281 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: 49940000 1899.7769 10503.5477 6920.2562 88.5951 -81238.9479 532.7586 0.0000 0.0000 24573.8520 -36720.1613 312.2877 -61294.0133 -36535.8727 312.0305 -331.8281 -296.9429 350632.5348 -0.1598 -0.3612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49940000 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 LDB: ============= START OF LOAD BALANCING ============== 104340 LDB: ============== END OF LOAD BALANCING =============== 104340 LDB: =============== DONE WITH MIGRATION ================ 104340 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104340 LDB: Largest compute 3084 load 0.046303 is 14.1% of average load 0.328821 LDB: Average compute 0.011200 is 3.4% of average load 0.328821 LDB: TIME 104340 LOAD: AVG 0.328821 MAX 0.362197 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104340 LOAD: AVG 0.328821 MAX 0.362197 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104340 LOAD: AVG 0.328821 MAX 0.346575 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104340 LDB: =============== DONE WITH MIGRATION ================ 104340 Info: useSync: 1 useProxySync: 0 PRESSURE: 49940500 9.00136 -61.0478 256.102 -61.0478 -468.409 215.845 256.102 215.845 -236.387 GPRESSURE: 49940500 -84.3431 -2.70419 314.028 -75.5604 -295.75 103.464 304.628 171.415 -289.73 PRESSAVG: 49940500 -47.0465 -14.9996 -40.0515 -14.9996 -36.394 27.5677 -40.0515 27.5677 9.84677 GPRESSAVG: 49940500 -47.6425 -13.0502 -40.4453 -16.9985 -35.5345 28.1044 -39.2021 28.9909 10.6215 TIMING: 49940500 CPU: 104341, 0.00931145/step Wall: 104341, 0.00931146/step, 0.153898 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49940500 1917.8122 10607.3019 6899.1790 94.7268 -81172.1442 602.7718 0.0000 0.0000 24662.6719 -36387.6804 313.4164 -61050.3523 -36208.1303 313.1019 -231.9313 -223.2743 351212.4575 -24.5312 -24.1852 PRESSURE: 49941000 398.949 -1.96252 -330.642 -1.96252 345.437 -98.5542 -330.642 -98.5542 226.983 GPRESSURE: 49941000 349.794 -245.241 -257.982 4.25849 282.075 -66.1043 -204.954 -124.067 342.272 PRESSAVG: 49941000 -21.2126 -34.4085 -19.7585 -34.4085 -4.18039 -37.2535 -19.7585 -37.2535 4.09702 GPRESSAVG: 49941000 -21.0413 -36.6548 -19.7185 -35.0152 -4.73985 -37.2358 -20.4725 -37.2964 4.12997 TIMING: 49941000 CPU: 104346, 0.00926792/step Wall: 104346, 0.00926792/step, 0.151891 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49941000 1918.4607 10408.2460 6874.0071 108.2007 -81553.2674 838.1466 0.0000 0.0000 24588.2674 -36817.9389 312.4709 -61406.2063 -36628.1378 312.5853 323.7897 324.7139 350171.5894 -7.0987 -7.2171 PRESSURE: 49941500 -145.654 -154.596 -5.62856 -154.596 6.29148 -243.817 -5.62856 -243.817 103.608 GPRESSURE: 49941500 -82.732 -333.981 -84.6624 143.373 3.25953 -340.999 78.7736 -290.775 100.46 PRESSAVG: 49941500 -14.1192 -10.5896 -47.4866 -10.5896 3.34949 -22.1395 -47.4866 -22.1395 24.1432 GPRESSAVG: 49941500 -14.1705 -10.7047 -46.3148 -10.6838 3.24771 -23.0043 -46.6515 -19.9298 25.2357 TIMING: 49941500 CPU: 104351, 0.0093417/step Wall: 104351, 0.0093417/step, 0.151803 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49941500 1925.9406 10501.7912 6889.2597 98.2307 -81241.6238 537.1639 0.0000 0.0000 24303.4134 -36985.8242 308.8509 -61289.2376 -36805.3982 310.9576 -11.9183 6.9958 349991.5621 4.4578 4.7710 LDB: ============= START OF LOAD BALANCING ============== 104355 LDB: ============== END OF LOAD BALANCING =============== 104355 LDB: =============== DONE WITH MIGRATION ================ 104355 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104355 LDB: Largest compute 3083 load 0.044719 is 13.5% of average load 0.330631 LDB: Average compute 0.011273 is 3.4% of average load 0.330631 LDB: TIME 104355 LOAD: AVG 0.330631 MAX 0.365941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104355 LOAD: AVG 0.330631 MAX 0.365941 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104355 LOAD: AVG 0.330631 MAX 0.348133 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104355 LDB: =============== DONE WITH MIGRATION ================ 104355 Info: useSync: 1 useProxySync: 0 PRESSURE: 49942000 237.378 -19.5752 -28.8406 -19.5752 216.893 0.581993 -28.8406 0.581993 122.588 GPRESSURE: 49942000 347.197 43.3882 30.3313 -94.551 133.411 38.9163 31.2453 180.526 118.151 PRESSAVG: 49942000 28.7454 -18.6773 -14.5528 -18.6773 -0.183316 -31.5991 -14.5528 -31.5991 -13.2831 GPRESSAVG: 49942000 28.4399 -16.8962 -13.226 -19.6091 -0.64044 -31.78 -13.3894 -33.8426 -12.9078 TIMING: 49942000 CPU: 104355, 0.0093164/step Wall: 104355, 0.0093164/step, 0.150098 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49942000 1884.5681 10566.6196 6794.1195 100.1920 -81525.6479 693.2089 0.0000 0.0000 24526.6837 -36960.2561 311.6883 -61486.9397 -36777.6015 310.6380 192.2863 199.5865 349356.9052 5.0930 4.9639 PRESSURE: 49942500 142.178 16.4958 -46.556 16.4958 -784.647 -48.5081 -46.556 -48.5081 153.136 GPRESSURE: 49942500 171.328 -5.50353 -51.93 54.5308 -623.635 -24.8554 -90.664 -21.0057 19.4475 PRESSAVG: 49942500 87.8323 5.70497 -11.0778 5.70497 -49.6415 27.556 -11.0778 27.556 -6.44817 GPRESSAVG: 49942500 88.9728 4.47263 -11.6898 7.68944 -48.7454 27.1083 -11.5601 28.6687 -6.98128 TIMING: 49942500 CPU: 104360, 0.00928394/step Wall: 104360, 0.00928394/step, 0.148285 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49942500 1919.9187 10369.7994 6876.3105 88.9353 -81425.2294 662.5425 0.0000 0.0000 24504.4672 -37003.2558 311.4060 -61507.7230 -36826.3498 310.0298 -163.1110 -144.2866 350448.9963 10.5809 11.0821 PRESSURE: 49943000 344.724 -220.447 67.2903 -220.447 428.318 -92.2554 67.2903 -92.2554 171.833 GPRESSURE: 49943000 418.066 -105.812 236.689 -228.935 516.884 -231.012 245.309 -16.0036 41.4105 PRESSAVG: 49943000 71.2797 -10.4374 -38.9968 -10.4374 -12.3983 13.373 -38.9968 13.373 5.44745 GPRESSAVG: 49943000 71.4092 -9.19566 -38.9934 -9.13166 -10.7816 14.0018 -37.6117 14.2211 6.59535 TIMING: 49943000 CPU: 104365, 0.00924984/step Wall: 104365, 0.00924984/step, 0.146456 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49943000 1877.7927 10377.9550 6881.2181 84.8340 -81465.3731 876.3772 0.0000 0.0000 24372.9355 -36994.2606 309.7344 -61367.1961 -36816.2923 309.9576 314.9583 325.4532 350816.1753 21.4430 22.4076 LDB: ============= START OF LOAD BALANCING ============== 104370 LDB: ============== END OF LOAD BALANCING =============== 104370 LDB: =============== DONE WITH MIGRATION ================ 104370 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104370 LDB: Largest compute 454 load 0.046204 is 14.0% of average load 0.330265 LDB: Average compute 0.011236 is 3.4% of average load 0.330265 LDB: TIME 104370 LOAD: AVG 0.330265 MAX 0.354691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104370 LOAD: AVG 0.330265 MAX 0.354691 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104370 LOAD: AVG 0.330265 MAX 0.348157 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104370 LDB: =============== DONE WITH MIGRATION ================ 104370 Info: useSync: 1 useProxySync: 0 PRESSURE: 49943500 367.887 -294.835 374.717 -294.835 127.461 -258.662 374.717 -258.662 -406.681 GPRESSURE: 49943500 168.827 -378.493 369.589 -329.103 264.952 -355.872 558.389 -345.747 -279.182 PRESSAVG: 49943500 14.7076 -49.8179 14.3092 -49.8179 19.9994 -37.566 14.3092 -37.566 -12.9987 GPRESSAVG: 49943500 14.2575 -48.8825 15.9402 -51.2646 21.3489 -37.8502 15.7518 -35.5569 -12.8328 TIMING: 49943500 CPU: 104369, 0.0092378/step Wall: 104369, 0.0092378/step, 0.144982 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49943500 1868.0064 10369.8478 6866.5563 95.8939 -81152.8728 430.1622 0.0000 0.0000 24500.9193 -37021.4870 311.3609 -61522.4063 -36840.7064 310.6236 29.5558 51.5324 349582.0975 7.2361 7.5912 PRESSURE: 49944000 289.037 200.621 -23.1833 200.621 71.6865 -42.7566 -23.1833 -42.7566 449.2 GPRESSURE: 49944000 395.422 323.873 59.7135 96.5138 67.9189 13.2114 -260.773 -157.87 407.017 PRESSAVG: 49944000 41.5863 28.6015 29.2198 28.6015 -36.7211 -15.1933 29.2198 -15.1933 -0.226652 GPRESSAVG: 49944000 42.2186 28.433 27.7127 27.4754 -36.651 -15.9853 28.1 -15.8091 -1.168 TIMING: 49944000 CPU: 104374, 0.00930262/step Wall: 104374, 0.00930263/step, 0.144708 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49944000 1894.3557 10570.4183 6842.1057 89.2647 -81515.7775 668.1852 0.0000 0.0000 24555.8298 -36895.6181 312.0587 -61451.4478 -36720.3953 310.1783 269.9744 290.1193 349856.1136 1.5462 1.4665 PRESSURE: 49944500 426.259 148.844 223.101 148.844 111.523 44.2622 223.101 44.2622 31.2405 GPRESSURE: 49944500 516.774 -79.2555 189.465 80.3613 107.749 129.808 222.232 60.8828 -65.6067 PRESSAVG: 49944500 66.4042 14.7959 87.3368 14.7959 -57.1773 0.433373 87.3368 0.433373 8.74164 GPRESSAVG: 49944500 66.8251 14.3467 86.6325 15.1422 -55.5374 -0.138481 89.2659 -2.52769 8.80932 TIMING: 49944500 CPU: 104378, 0.00929818/step Wall: 104378, 0.00929818/step, 0.143347 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49944500 1916.0099 10519.0239 6897.1733 97.2473 -81235.4799 582.1174 0.0000 0.0000 24670.6916 -36553.2165 313.5184 -61223.9081 -36380.6554 311.8838 189.6744 186.3055 349011.8782 5.9895 6.6990 LDB: ============= START OF LOAD BALANCING ============== 104385 LDB: ============== END OF LOAD BALANCING =============== 104385 LDB: =============== DONE WITH MIGRATION ================ 104385 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104385 LDB: Largest compute 3083 load 0.044996 is 13.7% of average load 0.328554 LDB: Average compute 0.011211 is 3.4% of average load 0.328554 LDB: TIME 104385 LOAD: AVG 0.328554 MAX 0.352786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104385 LOAD: AVG 0.328554 MAX 0.352786 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104385 LOAD: AVG 0.328554 MAX 0.346184 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104385 LDB: =============== DONE WITH MIGRATION ================ 104385 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49945000 WRITING COORDINATES TO RESTART FILE AT STEP 49945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49945000 475.333 82.741 -27.9854 82.741 40.6515 -124.589 -27.9854 -124.589 139.191 GPRESSURE: 49945000 579.356 42.7064 108.33 76.7966 -12.2331 -176.102 -21.4835 -93.5017 144 PRESSAVG: 49945000 -10.3069 -17.5815 20.7857 -17.5815 -49.3699 55.6496 20.7857 55.6496 -53.2017 GPRESSAVG: 49945000 -13.5033 -15.6976 20.0467 -19.3102 -48.8607 56.1546 18.2287 56.1648 -52.2645 TIMING: 49945000 CPU: 104383, 0.00931254/step Wall: 104383, 0.00931254/step, 0.142275 hours remaining, 3951.238281 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: 49945000 1889.4261 10445.1661 6914.9679 97.7308 -81399.1489 555.7584 0.0000 0.0000 24367.1405 -37128.9590 309.6608 -61496.0996 -36952.0151 310.7755 218.3919 237.0407 349963.6951 -37.6262 -38.2095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49945000 PRESSURE: 49945500 227.787 167.794 157.962 167.794 -260.37 141.298 157.962 141.298 -403.023 GPRESSURE: 49945500 115.983 54.8075 83.7139 272.304 -133.497 100.8 135.102 327.203 -385.489 PRESSAVG: 49945500 -11.2176 5.9997 26.3856 5.9997 7.66013 12.5274 26.3856 12.5274 -9.27265 GPRESSAVG: 49945500 -10.8634 6.90696 25.2712 5.55318 8.9867 12.1569 26.4481 10.5474 -11.4754 TIMING: 49945500 CPU: 104388, 0.00925956/step Wall: 104388, 0.00925955/step, 0.140179 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49945500 1891.4519 10425.7871 6878.5685 89.9297 -81431.2279 582.6537 0.0000 0.0000 24337.9761 -37224.8608 309.2902 -61562.8370 -37046.3908 309.6200 -145.2017 -134.3343 351163.6911 -4.2767 -4.4507 PRESSURE: 49946000 -343.285 -192.486 -228.565 -192.486 337.712 129.704 -228.565 129.704 -15.8842 GPRESSURE: 49946000 -267.83 -409.467 -294.929 -131.835 343.874 105.895 -244.03 126.428 -34.3854 PRESSAVG: 49946000 17.8507 37.5274 27.2034 37.5274 -27.0721 48.2718 27.2034 48.2718 9.19235 GPRESSAVG: 49946000 17.5208 40.014 26.6392 38.1872 -26.4911 47.5716 28.103 47.4069 7.34591 TIMING: 49946000 CPU: 104392, 0.00925015/step Wall: 104392, 0.00925015/step, 0.138752 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49946000 1860.7501 10362.5502 6925.6829 88.6144 -81656.3770 794.1044 0.0000 0.0000 24327.6696 -37297.0054 309.1592 -61624.6750 -37132.9209 309.1297 -7.1524 13.8862 349703.9972 -0.0097 -0.5414 PRESSURE: 49946500 550.774 -27.2168 96.235 -27.2168 274.191 117.555 96.235 117.555 -229.821 GPRESSURE: 49946500 641.521 60.361 3.84164 36.6332 230.346 -9.70884 104.122 22.2296 -211.844 PRESSAVG: 49946500 22.6034 -3.6172 -23.6403 -3.6172 -46.8935 -5.26901 -23.6403 -5.26901 -2.16197 GPRESSAVG: 49946500 23.1311 -2.86537 -23.3608 -3.91255 -48.6512 -5.93405 -24.3526 -5.27782 -1.11063 TIMING: 49946500 CPU: 104397, 0.00923593/step Wall: 104397, 0.00923593/step, 0.137256 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49946500 1913.5018 10470.9264 6858.4467 92.6278 -81195.8611 528.5862 0.0000 0.0000 24349.6747 -36982.0976 309.4388 -61331.7723 -36808.4477 309.2970 198.3816 220.0077 350578.9060 -8.8174 -8.8769 LDB: ============= START OF LOAD BALANCING ============== 104399 LDB: ============== END OF LOAD BALANCING =============== 104399 LDB: =============== DONE WITH MIGRATION ================ 104399 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104400 LDB: Largest compute 3083 load 0.045781 is 13.9% of average load 0.329575 LDB: Average compute 0.011240 is 3.4% of average load 0.329575 LDB: TIME 104400 LOAD: AVG 0.329575 MAX 0.361825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104400 LOAD: AVG 0.329575 MAX 0.361825 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104400 LOAD: AVG 0.329575 MAX 0.346198 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104400 LDB: =============== DONE WITH MIGRATION ================ 104400 Info: useSync: 1 useProxySync: 0 PRESSURE: 49947000 547.144 -262.504 17.612 -262.504 718.06 -208.021 17.612 -208.021 1075.68 GPRESSURE: 49947000 735.97 -169.053 54.2936 -156.683 721.599 -213.645 -53.1166 -297.408 956.788 PRESSAVG: 49947000 30.2029 16.66 31.2436 16.66 -58.6727 30.0998 31.2436 30.0998 -16.9382 GPRESSAVG: 49947000 30.7532 14.6352 33.3398 19.3793 -59.7776 30.979 30.4987 29.3119 -16.821 TIMING: 49947000 CPU: 104402, 0.00930884/step Wall: 104402, 0.00930885/step, 0.137047 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49947000 1854.4361 10341.7264 6882.4593 69.4704 -81837.4046 781.9190 0.0000 0.0000 24678.5120 -37228.8814 313.6177 -61907.3934 -37036.2984 309.4904 780.2953 804.7857 349220.2987 -15.1360 -15.2818 PRESSURE: 49947500 -214.034 -347.996 -320.28 -347.996 95.2412 230.523 -320.28 230.523 -167.992 GPRESSURE: 49947500 -66.5835 -153.304 -371.419 -362.317 25.4139 192.628 -525.725 247.584 -111.632 PRESSAVG: 49947500 17.1277 -40.4664 26.114 -40.4664 29.911 80.4711 26.114 80.4711 -2.92451 GPRESSAVG: 49947500 16.3339 -39.4308 24.3668 -40.5409 30.4375 80.355 26.2282 81.6307 -3.33448 TIMING: 49947500 CPU: 104406, 0.00927216/step Wall: 104406, 0.00927216/step, 0.135219 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49947500 1903.9032 10550.4071 6916.9412 95.6887 -81281.0747 624.6898 0.0000 0.0000 24342.0145 -36847.4302 309.3415 -61189.4447 -36677.3925 310.6471 -95.5950 -50.9338 350080.3698 14.7047 14.4790 PRESSURE: 49948000 93.1973 -205.39 -205.788 -205.39 573.209 -78.2785 -205.788 -78.2785 200.599 GPRESSURE: 49948000 160.535 -72.5118 -168.411 -386.433 584.207 67.2367 -37.9183 170.168 142.683 PRESSAVG: 49948000 40.3113 58.9893 23.4877 58.9893 -44.9887 15.1836 23.4877 15.1836 -26.9874 GPRESSAVG: 49948000 42.6698 59.4222 22.0756 59.8441 -43.8546 15.0174 25.3949 15.0926 -26.6753 TIMING: 49948000 CPU: 104411, 0.00925083/step Wall: 104411, 0.00925083/step, 0.133623 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49948000 1949.8527 10575.9311 6874.5133 95.5362 -81603.4301 787.5130 0.0000 0.0000 24565.8614 -36754.2224 312.1862 -61320.0838 -36577.4904 310.9774 289.0019 295.8082 349665.4166 -10.5550 -9.2867 LDB: ============= START OF LOAD BALANCING ============== 104414 LDB: ============== END OF LOAD BALANCING =============== 104414 LDB: =============== DONE WITH MIGRATION ================ 104414 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104415 LDB: Largest compute 3083 load 0.048806 is 14.9% of average load 0.328451 LDB: Average compute 0.011230 is 3.4% of average load 0.328451 LDB: TIME 104415 LOAD: AVG 0.328451 MAX 0.351632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104415 LOAD: AVG 0.328451 MAX 0.351632 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104415 LOAD: AVG 0.328451 MAX 0.346259 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104415 LDB: =============== DONE WITH MIGRATION ================ 104415 Info: useSync: 1 useProxySync: 0 PRESSURE: 49948500 -209.926 162.587 14.3626 162.587 -218.624 69.1081 14.3626 69.1081 149.149 GPRESSURE: 49948500 -132.659 168.819 36.2231 68.0231 -205.714 73.5533 200.143 158.828 129.987 PRESSAVG: 49948500 12.926 43.1041 -0.454781 43.1041 -57.7205 -7.28121 -0.454781 -7.28121 -8.45389 GPRESSAVG: 49948500 12.7317 42.7632 0.614523 39.7824 -57.643 -8.47983 -2.79551 -5.31616 -7.98111 TIMING: 49948500 CPU: 104416, 0.00929755/step Wall: 104416, 0.00929755/step, 0.133007 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49948500 1869.6096 10463.6365 6894.9069 82.0826 -81545.1025 625.9473 0.0000 0.0000 24378.6960 -37230.2235 309.8076 -61608.9195 -37048.4139 310.5024 -93.1339 -69.4620 349835.1487 -17.7495 -17.6308 PRESSURE: 49949000 473.97 40.3752 264.515 40.3752 -186.086 -223.832 264.515 -223.832 54.1886 GPRESSURE: 49949000 498.553 -11.5738 189.553 -64.029 -29.6667 -170.798 308.482 -11.2182 -98.554 PRESSAVG: 49949000 47.4726 34.1253 -38.4361 34.1253 -11.3389 23.8099 -38.4361 23.8099 -12.6765 GPRESSAVG: 49949000 48.3877 33.9582 -39.2753 34.5156 -10.8062 23.2347 -38.0727 24.173 -12.8255 TIMING: 49949000 CPU: 104420, 0.00925677/step Wall: 104420, 0.00925677/step, 0.131138 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49949000 1884.1832 10331.6671 6836.1169 83.3823 -81635.4258 740.2302 0.0000 0.0000 24227.2880 -37532.5581 307.8835 -61759.8462 -37343.5053 309.3092 114.0243 123.4441 348321.3210 7.8190 8.2520 PRESSURE: 49949500 194.477 154.647 241.125 154.647 796.953 69.531 241.125 69.531 929.103 GPRESSURE: 49949500 290.549 30.3529 149.304 149.009 789.504 152.552 10.0444 49.3706 974.961 PRESSAVG: 49949500 -30.885 8.97953 1.14843 8.97953 -29.4931 -5.05123 1.14843 -5.05123 15.6713 GPRESSAVG: 49949500 -32.5561 10.272 0.323622 8.23652 -27.3485 -4.72223 0.759474 -5.73709 15.2099 TIMING: 49949500 CPU: 104425, 0.00927991/step Wall: 104425, 0.00927991/step, 0.130177 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49949500 1849.3475 10501.8441 6895.7865 77.5254 -81756.6076 818.6907 0.0000 0.0000 24267.9600 -37345.4534 308.4004 -61613.4135 -37174.1768 308.8925 640.1778 685.0043 350641.5290 -14.9023 -14.8982 LDB: ============= START OF LOAD BALANCING ============== 104429 LDB: ============== END OF LOAD BALANCING =============== 104429 LDB: =============== DONE WITH MIGRATION ================ 104429 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104430 LDB: Largest compute 3083 load 0.047213 is 14.4% of average load 0.328952 LDB: Average compute 0.011201 is 3.4% of average load 0.328952 LDB: TIME 104430 LOAD: AVG 0.328952 MAX 0.354636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104430 LOAD: AVG 0.328952 MAX 0.354636 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104430 LOAD: AVG 0.328952 MAX 0.346527 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104430 LDB: =============== DONE WITH MIGRATION ================ 104430 Info: useSync: 1 useProxySync: 0 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 -316.931 237.27 -11.1602 237.27 -285.744 -291.378 -11.1602 -291.378 -25.0858 GPRESSURE: 49950000 -232.844 42.0714 -42.0886 318.488 -286.316 -266.58 -49.8978 -293.165 -77.9602 PRESSAVG: 49950000 44.2246 -51.2778 37.4253 -51.2778 -54.9455 -51.8265 37.4253 -51.8265 6.75812 GPRESSAVG: 49950000 43.8558 -48.2417 38.4425 -52.4337 -55.2171 -50.3649 38.8144 -52.7219 5.99069 TIMING: 49950000 CPU: 104430, 0.00934465/step Wall: 104430, 0.00934465/step, 0.129787 hours remaining, 3951.238281 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: 49950000 1914.5453 10485.3907 6858.5201 93.5490 -81447.6875 689.6515 0.0000 0.0000 24329.8375 -37076.1934 309.1867 -61406.0308 -36904.5078 310.3234 -209.2534 -199.0399 351385.5016 -1.3209 -1.7902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49950000 PRESSURE: 49950500 106.029 49.3886 -101.802 49.3886 -36.3374 -342.857 -101.802 -342.857 147.642 GPRESSURE: 49950500 68.3608 50.1259 -51.5833 -44.221 -115.006 -344.271 -150.783 -83.1319 333.089 PRESSAVG: 49950500 55.6261 21.2178 28.1257 21.2178 -15.9305 -80.956 28.1257 -80.956 19.1642 GPRESSAVG: 49950500 54.9187 20.1345 27.1024 21.2428 -14.4341 -80.6049 28.2373 -80.7568 19.1418 TIMING: 49950500 CPU: 104434, 0.00926168/step Wall: 104434, 0.00926168/step, 0.127348 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49950500 1869.0160 10399.5674 6899.2511 88.1591 -81415.8755 623.8783 0.0000 0.0000 24458.2551 -37077.7485 310.8187 -61536.0036 -36902.1001 310.0495 72.4448 95.4814 351347.6302 19.6199 19.8755 PRESSURE: 49951000 381.231 -116.689 172.622 -116.689 215.736 -20.4913 172.622 -20.4913 -178.198 GPRESSURE: 49951000 422.785 -266.413 216.46 -77.727 206.316 -27.774 210.852 -126.697 -100.429 PRESSAVG: 49951000 -7.20911 -3.25779 83.3191 -3.25779 32.553 -41.882 83.3191 -41.882 -32.0109 GPRESSAVG: 49951000 -6.49183 -0.775795 84.3494 -4.84851 32.4338 -40.9396 86.0323 -41.3114 -31.6707 TIMING: 49951000 CPU: 104439, 0.00925966/step Wall: 104439, 0.00925967/step, 0.126034 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49951000 1917.7741 10370.7659 6904.6280 94.8677 -81478.8606 758.8757 0.0000 0.0000 24475.0768 -36956.8723 311.0325 -61431.9491 -36774.9986 310.2730 139.5896 176.2237 351340.8342 -2.2223 -1.9096 LDB: ============= START OF LOAD BALANCING ============== 104444 LDB: ============== END OF LOAD BALANCING =============== 104444 LDB: =============== DONE WITH MIGRATION ================ 104444 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104444 LDB: Largest compute 3083 load 0.044737 is 13.6% of average load 0.328737 LDB: Average compute 0.011253 is 3.4% of average load 0.328737 LDB: TIME 104444 LOAD: AVG 0.328737 MAX 0.358507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104444 LOAD: AVG 0.328737 MAX 0.358507 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104444 LOAD: AVG 0.328737 MAX 0.346517 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104444 LDB: =============== DONE WITH MIGRATION ================ 104444 Info: useSync: 1 useProxySync: 0 PRESSURE: 49951500 470.877 105.621 -127.484 105.621 299.65 161.604 -127.484 161.604 694.369 GPRESSURE: 49951500 454.311 53.2251 -351.327 50.8735 345.107 87.1802 -42.5435 123.447 722.358 PRESSAVG: 49951500 35.7896 20.0092 -2.73455 20.0092 -20.2432 61.736 -2.73455 61.736 4.75124 GPRESSAVG: 49951500 35.4423 19.5859 -5.10325 20.4962 -19.3286 60.1809 -3.86976 61.5405 4.33242 TIMING: 49951500 CPU: 104443, 0.00933648/step Wall: 104443, 0.00933648/step, 0.125783 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49951500 1904.4686 10591.7486 6862.3556 104.3334 -81687.7833 801.6460 0.0000 0.0000 24038.2125 -37385.0187 305.4807 -61423.2312 -37217.9434 309.4816 488.2984 507.2587 351559.9414 6.7659 6.8154 PRESSURE: 49952000 -359.679 226.216 -330.661 226.216 344.309 408.864 -330.661 408.864 -451.11 GPRESSURE: 49952000 -133 544.746 -209.717 86.0015 172.141 424.477 -380.953 164.743 -489.011 PRESSAVG: 49952000 10.415 -17.693 37.0482 -17.693 1.26793 6.05248 37.0482 6.05248 24.7152 GPRESSAVG: 49952000 8.90483 -18.1997 37.7723 -18.5183 1.8112 3.85997 36.8083 6.3016 24.2165 TIMING: 49952000 CPU: 104448, 0.00924082/step Wall: 104448, 0.00924082/step, 0.123211 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49952000 1936.9738 10348.4126 6901.0651 83.9265 -81411.6601 607.9753 0.0000 0.0000 24323.2545 -37210.0521 309.1031 -61533.3066 -37033.3726 309.5637 -155.4934 -149.9569 351819.6533 12.1327 11.6442 PRESSURE: 49952500 -151.16 162.93 -27.2463 162.93 126.937 -25.5947 -27.2463 -25.5947 494.974 GPRESSURE: 49952500 42.1032 268.853 -86.6493 91.5613 69.3005 -25.2075 58.4036 -2.57901 451 PRESSAVG: 49952500 72.2074 -20.8112 38.2723 -20.8112 -15.6543 23.3209 38.2723 23.3209 21.0102 GPRESSAVG: 49952500 72.7743 -23.3618 39.4271 -17.029 -17.413 24.712 36.9015 23.8352 19.9814 TIMING: 49952500 CPU: 104453, 0.00932796/step Wall: 104453, 0.00932796/step, 0.123077 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49952500 1876.1190 10358.8663 6881.8975 95.8709 -81461.2192 555.5131 0.0000 0.0000 24341.9138 -37351.0385 309.3402 -61692.9524 -37172.9721 308.5084 156.9170 187.4678 350390.6417 25.8544 25.1143 LDB: ============= START OF LOAD BALANCING ============== 104459 LDB: ============== END OF LOAD BALANCING =============== 104459 LDB: =============== DONE WITH MIGRATION ================ 104459 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104459 LDB: Largest compute 3083 load 0.046129 is 14.1% of average load 0.327223 LDB: Average compute 0.011185 is 3.4% of average load 0.327223 LDB: TIME 104459 LOAD: AVG 0.327223 MAX 0.359779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104459 LOAD: AVG 0.327223 MAX 0.359779 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104459 LOAD: AVG 0.327223 MAX 0.344828 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104459 LDB: =============== DONE WITH MIGRATION ================ 104459 Info: useSync: 1 useProxySync: 0 PRESSURE: 49953000 -320.79 64.3048 146.443 64.3048 -141.827 -106.289 146.443 -106.289 -214.447 GPRESSURE: 49953000 -234.348 -84.4221 294.787 171.153 -98.4159 -138.327 187.845 -170.132 -228.925 PRESSAVG: 49953000 49.8447 -8.92097 -7.79939 -8.92097 -49.5116 38.118 -7.79939 38.118 -23.0749 GPRESSAVG: 49953000 49.6844 -8.21966 -7.26728 -9.20025 -49.8534 39.1663 -7.89073 38.7011 -23.27 TIMING: 49953000 CPU: 104457, 0.00935766/step Wall: 104457, 0.00935766/step, 0.122169 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49953000 1925.0623 10340.0934 6912.0017 84.2983 -81177.2573 444.7312 0.0000 0.0000 24437.2929 -37033.7776 310.5523 -61471.0705 -36855.0566 310.0168 -225.6880 -187.2296 351606.5128 -7.5806 -7.8130 PRESSURE: 49953500 -409.713 -357.825 227.102 -357.825 -282.505 249.879 227.102 249.879 -418.39 GPRESSURE: 49953500 -224.252 -184.141 207.757 -252.918 -346.585 250.043 260.717 347.939 -492.052 PRESSAVG: 49953500 19.5447 -1.61968 22.7426 -1.61968 15.9785 -7.40243 22.7426 -7.40243 -14.2896 GPRESSAVG: 49953500 18.2464 -1.43249 23.446 -1.06435 15.6941 -6.33514 22.5744 -7.40269 -12.3127 TIMING: 49953500 CPU: 104462, 0.00925128/step Wall: 104462, 0.00925128/step, 0.119496 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49953500 1865.0316 10478.2964 6829.3758 84.4512 -81009.3799 291.3444 0.0000 0.0000 24360.7340 -37100.1465 309.5794 -61460.8805 -36926.3299 309.9328 -370.2028 -354.2966 350913.4837 7.0779 7.2093 PRESSURE: 49954000 216.562 -335.476 -77.1903 -335.476 90.0981 105.387 -77.1903 105.387 -135.493 GPRESSURE: 49954000 286.577 -311.619 -207.193 -211.104 39.5943 70.933 -17.5483 179.244 -152.436 PRESSAVG: 49954000 -18.3017 -4.99668 -36.2047 -4.99668 15.6227 -49.6652 -36.2047 -49.6652 1.29841 GPRESSAVG: 49954000 -15.8327 -4.05416 -36.3924 -4.24404 16.3903 -49.8357 -33.7429 -50.4653 -0.239225 TIMING: 49954000 CPU: 104467, 0.00931707/step Wall: 104467, 0.00931707/step, 0.119051 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49954000 1932.5620 10456.9964 6915.4546 97.5620 -81687.2626 852.3943 0.0000 0.0000 24430.5144 -37001.7789 310.4662 -61432.2933 -36825.7735 310.2742 57.0559 57.9117 351181.9576 -0.4602 0.1061 PRESSURE: 49954500 70.1571 -180.366 -43.8791 -180.366 17.7676 -6.944 -43.8791 -6.944 -514.721 GPRESSURE: 49954500 129.385 -146.571 -147.548 -312.727 -52.6079 -142.154 60.0972 61.9277 -456.785 PRESSAVG: 49954500 72.3434 -29.3272 11.9746 -29.3272 -41.3095 15.9227 11.9746 15.9227 -5.46476 GPRESSAVG: 49954500 72.0598 -29.2692 11.7321 -30.5893 -41.5149 16.2921 11.6902 15.155 -6.35561 TIMING: 49954500 CPU: 104471, 0.00925375/step Wall: 104471, 0.00925375/step, 0.116957 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49954500 1946.3840 10509.7721 6872.0782 89.7357 -81168.1205 494.7329 0.0000 0.0000 24330.4890 -36924.9285 309.1950 -61255.4175 -36749.2735 310.5291 -142.2653 -126.6694 351551.6149 8.5231 8.0631 LDB: ============= START OF LOAD BALANCING ============== 104474 LDB: ============== END OF LOAD BALANCING =============== 104474 LDB: =============== DONE WITH MIGRATION ================ 104474 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104474 LDB: Largest compute 454 load 0.047033 is 14.3% of average load 0.328962 LDB: Average compute 0.011201 is 3.4% of average load 0.328962 LDB: TIME 104474 LOAD: AVG 0.328962 MAX 0.361769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104474 LOAD: AVG 0.328962 MAX 0.361769 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104474 LOAD: AVG 0.328962 MAX 0.34674 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104474 LDB: =============== DONE WITH MIGRATION ================ 104474 Info: useSync: 1 useProxySync: 0 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 157.607 357.854 31.7403 357.854 323.466 -26.5569 31.7403 -26.5569 16.4874 GPRESSURE: 49955000 46.3331 201.464 126.685 390.324 328.548 -131.872 -118.089 93.1648 114.202 PRESSAVG: 49955000 24.7461 -10.0541 -25.3465 -10.0541 22.867 19.4331 -25.3465 19.4331 12.0567 GPRESSAVG: 49955000 23.341 -10.858 -27.9569 -11.914 23.0411 16.796 -24.4849 18.6966 13.122 TIMING: 49955000 CPU: 104476, 0.00930001/step Wall: 104476, 0.00930001/step, 0.11625 hours remaining, 3951.238281 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: 49955000 1912.3614 10434.7138 6911.5355 92.7151 -81216.3372 550.0209 0.0000 0.0000 24532.2527 -36782.7378 311.7591 -61314.9905 -36600.9698 310.2772 165.8536 163.0277 351483.4630 19.8899 19.8347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49955000 PRESSURE: 49955500 416.451 -334.314 -123.823 -334.314 -209.968 -195.847 -123.823 -195.847 -50.3851 GPRESSURE: 49955500 169.227 -267.556 -226.909 -444.19 -15.8265 -83.2348 -230.966 -113.257 98.0016 PRESSAVG: 49955500 15.5116 8.22388 -6.78254 8.22388 -9.09969 -41.5994 -6.78254 -41.5994 6.49146 GPRESSAVG: 49955500 16.1938 7.35124 -5.17344 10.3732 -9.944 -42.3231 -6.48159 -41.8685 8.09341 TIMING: 49955500 CPU: 104481, 0.00922438/step Wall: 104481, 0.00922438/step, 0.114024 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49955500 1904.2347 10494.9693 6921.0645 83.6287 -81122.5492 495.7394 0.0000 0.0000 24185.1603 -37037.7523 307.3482 -61222.9126 -36866.5480 310.5450 52.0326 83.8008 350779.9553 4.3011 4.7811 PRESSURE: 49956000 -300.8 -64.2972 -47.7292 -64.2972 -29.3291 -231.02 -47.7292 -231.02 260.707 GPRESSURE: 49956000 -135.25 -99.6243 -42.8065 -123.174 -188.268 -174.943 -51.2982 -161.077 316.671 PRESSAVG: 49956000 47.9214 44.3094 -4.29143 44.3094 -5.89466 2.93296 -4.29143 2.93296 -18.9704 GPRESSAVG: 49956000 48.2189 43.9367 -4.57285 41.8912 -3.90184 1.43692 -4.60472 4.04153 -20.471 TIMING: 49956000 CPU: 104485, 0.00926675/step Wall: 104485, 0.00926675/step, 0.11326 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49956000 1910.8759 10516.4181 6901.9245 99.1032 -81333.7979 387.6534 0.0000 0.0000 24496.9636 -37020.8593 311.3106 -61517.8228 -36842.2933 310.5638 -23.1408 -2.2824 348873.3450 7.6854 7.9487 LDB: ============= START OF LOAD BALANCING ============== 104489 LDB: ============== END OF LOAD BALANCING =============== 104489 LDB: =============== DONE WITH MIGRATION ================ 104489 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104489 LDB: Largest compute 3083 load 0.045388 is 13.8% of average load 0.329201 LDB: Average compute 0.011247 is 3.4% of average load 0.329201 LDB: TIME 104489 LOAD: AVG 0.329201 MAX 0.355188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104489 LOAD: AVG 0.329201 MAX 0.355188 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104489 LOAD: AVG 0.329201 MAX 0.346759 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104489 LDB: =============== DONE WITH MIGRATION ================ 104489 Info: useSync: 1 useProxySync: 0 PRESSURE: 49956500 55.2388 150.242 -169.89 150.242 178.321 -69.3709 -169.89 -69.3709 625.126 GPRESSURE: 49956500 105.319 225.257 -191.186 279.628 156.384 -61.541 -105.424 -69.0954 698.839 PRESSAVG: 49956500 80.8509 -37.6195 -29.5544 -37.6195 -62.3377 40.5735 -29.5544 40.5735 18.9632 GPRESSAVG: 49956500 83.961 -36.3161 -29.55 -37.5736 -64.5012 41.0305 -29.364 40.2118 19.6845 TIMING: 49956500 CPU: 104490, 0.00935545/step Wall: 104490, 0.00935545/step, 0.113045 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49956500 1830.7980 10410.9332 6939.1175 82.7815 -81202.9069 499.4361 0.0000 0.0000 24228.1599 -37211.6807 307.8946 -61439.8406 -37018.7260 309.0769 286.2287 320.1808 350362.2508 12.4921 13.0481 PRESSURE: 49957000 306.232 -284.733 -454.163 -284.733 -369.103 -48.8316 -454.163 -48.8316 -1144.94 GPRESSURE: 49957000 261.148 -344.096 -225.259 -163.134 -343.625 -200.145 -535.453 86.9304 -1116.76 PRESSAVG: 49957000 7.63703 25.1693 -21.3976 25.1693 -6.42178 -15.4319 -21.3976 -15.4319 -17.7801 GPRESSAVG: 49957000 6.35833 26.5211 -21.5058 23.7454 -4.64875 -15.9989 -21.9027 -17.1258 -16.8435 TIMING: 49957000 CPU: 104495, 0.0092494/step Wall: 104495, 0.0092494/step, 0.110479 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49957000 1935.1292 10478.2771 6908.4927 87.6231 -81477.4872 590.4081 0.0000 0.0000 24422.4410 -37055.1160 310.3636 -61477.5570 -36896.6264 309.3169 -402.6043 -399.7466 350523.2163 -5.5216 -5.0446 PRESSURE: 49957500 90.4957 133.707 93.1509 133.707 531.188 -39.1161 93.1509 -39.1161 161.594 GPRESSURE: 49957500 88.5588 47.4265 220.194 151.019 452.872 -67.1521 -133.33 41.9803 277.322 PRESSAVG: 49957500 38.2826 38.7991 -25.9761 38.7991 29.089 15.1623 -25.9761 15.1623 -10.9373 GPRESSAVG: 49957500 38.3271 37.422 -24.4479 40.0932 30.2021 15.374 -26.4997 16.0279 -11.0101 TIMING: 49957500 CPU: 104499, 0.00930709/step Wall: 104499, 0.00930709/step, 0.109875 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49957500 1969.8966 10367.5882 6857.1119 88.2734 -81138.6352 388.0544 0.0000 0.0000 24372.1979 -37095.5128 309.7251 -61467.7108 -36921.3948 310.3151 261.0928 272.9178 348369.5664 18.8114 19.1730 LDB: ============= START OF LOAD BALANCING ============== 104503 LDB: ============== END OF LOAD BALANCING =============== 104503 LDB: =============== DONE WITH MIGRATION ================ 104503 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104504 LDB: Largest compute 3084 load 0.049071 is 14.8% of average load 0.330694 LDB: Average compute 0.011267 is 3.4% of average load 0.330694 LDB: TIME 104504 LOAD: AVG 0.330694 MAX 0.357056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104504 LOAD: AVG 0.330694 MAX 0.357056 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104504 LOAD: AVG 0.330694 MAX 0.348629 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104504 LDB: =============== DONE WITH MIGRATION ================ 104504 Info: useSync: 1 useProxySync: 0 PRESSURE: 49958000 -443.054 -262.044 -292.057 -262.044 340.053 -124.722 -292.057 -124.722 -384.381 GPRESSURE: 49958000 -463.798 -170.073 -330.35 -290.501 326.725 92.5065 -288.336 -193.97 -255.823 PRESSAVG: 49958000 -39.4163 -80.0121 -48.9377 -80.0121 5.77214 22.5774 -48.9377 22.5774 18.4558 GPRESSAVG: 49958000 -40.3987 -79.9611 -49.9278 -78.8286 5.84586 23.4143 -48.6666 21.931 20.0795 TIMING: 49958000 CPU: 104504, 0.0093281/step Wall: 104504, 0.0093281/step, 0.108828 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49958000 1878.3319 10478.7260 6919.3714 95.0094 -81365.3026 460.4388 0.0000 0.0000 24496.8479 -37036.5772 311.3091 -61533.4251 -36852.7724 310.3398 -162.4608 -130.9651 348998.3041 -5.0628 -4.8244 PRESSURE: 49958500 239.885 154.878 -269.236 154.878 13.2195 115.672 -269.236 115.672 176.856 GPRESSURE: 49958500 158.426 121.247 -256.361 53.9016 206.886 93.8817 -102.966 147.077 229.206 PRESSAVG: 49958500 -47.6503 -24.5391 17.0365 -24.5391 6.85013 11.2741 17.0365 11.2741 -17.2232 GPRESSAVG: 49958500 -48.7581 -24.0525 16.0884 -25.8977 8.90342 10.4545 14.7172 12.682 -18.1353 TIMING: 49958500 CPU: 104508, 0.00928543/step Wall: 104508, 0.00928543/step, 0.10704 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49958500 1910.9838 10463.5464 6897.9229 79.1384 -81558.2671 806.7477 0.0000 0.0000 24235.5708 -37164.3571 307.9888 -61399.9280 -36984.7056 310.5050 143.3200 198.1723 349978.5488 -19.3411 -19.3300 PRESSURE: 49959000 -233.672 25.5999 -60.6609 25.5999 524.986 141.14 -60.6609 141.14 -418.9 GPRESSURE: 49959000 -298.156 185.422 -117.886 -192.372 551.102 19.3607 -122.575 225.343 -333.735 PRESSAVG: 49959000 -54.6921 9.35194 10.7364 9.35194 9.20572 -2.61537 10.7364 -2.61537 14.2136 GPRESSAVG: 49959000 -54.0288 12.1776 10.5706 9.28301 8.49678 -2.54849 11.0033 -1.99771 15.1882 TIMING: 49959000 CPU: 104513, 0.00925924/step Wall: 104513, 0.00925924/step, 0.105453 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49959000 1901.0329 10375.8369 6912.1987 82.4085 -81443.1904 568.5635 0.0000 0.0000 24534.5915 -37068.5585 311.7888 -61603.1499 -36886.7557 310.3662 -42.5285 -26.9298 350393.1197 -10.4242 -10.1146 LDB: ============= START OF LOAD BALANCING ============== 104518 LDB: ============== END OF LOAD BALANCING =============== 104518 LDB: =============== DONE WITH MIGRATION ================ 104518 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104519 LDB: Largest compute 3083 load 0.047152 is 14.3% of average load 0.328696 LDB: Average compute 0.011246 is 3.4% of average load 0.328696 LDB: TIME 104519 LOAD: AVG 0.328696 MAX 0.355299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104519 LOAD: AVG 0.328696 MAX 0.355299 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104519 LOAD: AVG 0.328696 MAX 0.346391 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104519 LDB: =============== DONE WITH MIGRATION ================ 104519 Info: useSync: 1 useProxySync: 0 PRESSURE: 49959500 -362.347 -71.3137 -64.6651 -71.3137 209.059 -239.402 -64.6651 -239.402 38.9761 GPRESSURE: 49959500 -399.003 40.024 -78.0285 -57.7439 140.921 -232.561 -1.08591 -81.4408 202.368 PRESSAVG: 49959500 -33.8963 27.1743 -26.9811 27.1743 50.0331 31.1478 -26.9811 31.1478 -13.1745 GPRESSAVG: 49959500 -34.1926 27.1895 -26.6283 26.1859 49.9244 30.7872 -27.009 30.9917 -13.6999 TIMING: 49959500 CPU: 104518, 0.00930644/step Wall: 104518, 0.00930644/step, 0.104697 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49959500 1930.3039 10538.8618 6874.4512 99.1835 -81178.6039 617.6185 0.0000 0.0000 24454.7064 -36663.4787 310.7736 -61118.1851 -36486.2666 311.1225 -38.1038 -18.5711 351474.6975 0.9875 0.6773 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 -407.991 -2.87703 -100.194 -2.87703 -246.917 -181.607 -100.194 -181.607 -39.7521 GPRESSURE: 49960000 -259.407 47.0083 -125.122 -142.42 -228.034 -7.10856 -350.824 -124.348 -129.417 PRESSAVG: 49960000 -69.7198 -51.4705 -53.8195 -51.4705 48.0299 26.1923 -53.8195 26.1923 31.6268 GPRESSAVG: 49960000 -67.0829 -53.3009 -54.0683 -50.8879 48.0869 24.9449 -55.1874 26.0585 30.939 TIMING: 49960000 CPU: 104522, 0.00921565/step Wall: 104522, 0.00921565/step, 0.102396 hours remaining, 3951.238281 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: 49960000 1930.0289 10331.4575 6914.1437 96.4814 -80866.7408 407.7069 0.0000 0.0000 24549.3439 -36637.5784 311.9763 -61186.9224 -36449.7764 312.2487 -231.5533 -205.6192 352055.1596 3.3123 3.9810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49960000 PRESSURE: 49960500 -321.278 171.985 188.189 171.985 139.942 -237.926 188.189 -237.926 36.9425 GPRESSURE: 49960500 -255.968 358.995 -11.8342 76.157 181.558 -307.507 136.655 -252.645 10.5638 PRESSAVG: 49960500 -43.651 -14.9764 -0.518736 -14.9764 28.7494 -39.9738 -0.518736 -39.9738 -2.94806 GPRESSAVG: 49960500 -44.8934 -13.6394 0.167827 -16.985 28.412 -41.6115 -0.273183 -40.5061 -3.76454 TIMING: 49960500 CPU: 104527, 0.00927226/step Wall: 104527, 0.00927226/step, 0.101737 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49960500 1837.0429 10484.1193 6917.7677 104.7586 -81100.9254 502.6900 0.0000 0.0000 24551.7907 -36702.7561 312.0074 -61254.5468 -36524.5012 311.9027 -48.1313 -21.2819 351127.0448 -5.9499 -6.7487 LDB: ============= START OF LOAD BALANCING ============== 104533 LDB: ============== END OF LOAD BALANCING =============== 104533 LDB: =============== DONE WITH MIGRATION ================ 104533 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104534 LDB: Largest compute 3084 load 0.042556 is 12.9% of average load 0.328809 LDB: Average compute 0.011223 is 3.4% of average load 0.328809 LDB: TIME 104534 LOAD: AVG 0.328809 MAX 0.354221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104534 LOAD: AVG 0.328809 MAX 0.354221 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104534 LOAD: AVG 0.328809 MAX 0.346657 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104534 LDB: =============== DONE WITH MIGRATION ================ 104534 Info: useSync: 1 useProxySync: 0 PRESSURE: 49961000 -41.1079 -64.4774 -171.479 -64.4774 469.353 13.6669 -171.479 13.6669 39.4025 GPRESSURE: 49961000 65.6676 -3.21019 -338.37 -280.208 451.65 36.8983 -90.4104 -186.829 69.973 PRESSAVG: 49961000 14.6698 -44.297 -52.9086 -44.297 49.28 16.2215 -52.9086 16.2215 -17.4675 GPRESSAVG: 49961000 13.2091 -43.8994 -52.482 -42.9083 48.416 17.7078 -53.813 15.1785 -17.1125 TIMING: 49961000 CPU: 104532, 0.00927133/step Wall: 104532, 0.00927133/step, 0.100439 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49961000 1869.5514 10423.0659 6855.6354 87.6694 -81225.5016 529.4521 0.0000 0.0000 24372.8524 -37087.2749 309.7334 -61460.1274 -36909.8680 310.4830 155.8825 195.7637 348906.7792 15.4941 14.8375 PRESSURE: 49961500 -0.0387013 176.659 -6.01028 176.659 191.254 111.677 -6.01028 111.677 -16.4616 GPRESSURE: 49961500 121.849 155.484 115.501 13.1479 121.918 -84.4952 -61.4369 279.222 35.1028 PRESSAVG: 49961500 5.7557 -94.3529 -24.4845 -94.3529 29.0458 -24.5166 -24.4845 -24.5166 34.4392 GPRESSAVG: 49961500 6.32326 -94.3834 -23.2415 -97.0951 30.5032 -26.8011 -21.8329 -24.2165 32.3785 TIMING: 49961500 CPU: 104536, 0.0092818/step Wall: 104536, 0.0092818/step, 0.0992637 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49961500 1904.1092 10373.3215 6879.6211 88.9146 -81475.2939 691.3106 0.0000 0.0000 24317.2840 -37220.7328 309.0272 -61538.0168 -37040.7909 310.4435 58.2513 92.9566 349994.0856 23.0802 23.0683 PRESSURE: 49962000 -33.0576 -72.2633 11.6137 -72.2633 106.368 51.0025 11.6137 51.0025 196.859 GPRESSURE: 49962000 91.9148 104.027 -56.9896 20.89 -36.3763 174.191 -57.4256 78.3054 265.266 PRESSAVG: 49962000 -34.1532 -91.9131 -26.9681 -91.9131 -2.14583 -37.6138 -26.9681 -37.6138 12.0048 GPRESSAVG: 49962000 -35.1061 -93.5504 -28.5996 -91.138 -1.51218 -37.2537 -25.1454 -39.2672 12.3807 TIMING: 49962000 CPU: 104541, 0.00929033/step Wall: 104541, 0.00929033/step, 0.0980646 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49962000 1855.6192 10360.3167 6869.6675 90.7602 -81344.6992 643.9559 0.0000 0.0000 24483.2936 -37041.0860 311.1369 -61524.3796 -36856.7397 309.4330 90.0562 106.9349 350680.8744 -8.0981 -8.0792 PRESSURE: 49962500 230.111 14.0423 -174.61 14.0423 574.375 -348.795 -174.61 -348.795 320.968 GPRESSURE: 49962500 277.504 140.907 -202.515 108.388 476.664 -425.576 25.498 -190.887 466.692 PRESSAVG: 49962500 -3.96648 -102.045 -45.4552 -102.045 -28.848 47.7591 -45.4552 47.7591 -28.5472 GPRESSAVG: 49962500 -2.26946 -102.935 -43.9723 -102.322 -29.1825 47.8152 -45.0459 48.4223 -27.423 TIMING: 49962500 CPU: 104546, 0.00924988/step Wall: 104546, 0.00924988/step, 0.0963529 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49962500 1873.0909 10474.0659 6905.4843 80.5360 -81219.0082 556.8560 0.0000 0.0000 24382.7266 -36946.2486 309.8589 -61328.9751 -36771.5453 309.4816 375.1515 406.9534 350749.2877 -20.4539 -19.6250 LDB: ============= START OF LOAD BALANCING ============== 104548 LDB: ============== END OF LOAD BALANCING =============== 104548 LDB: =============== DONE WITH MIGRATION ================ 104548 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104548 LDB: Largest compute 3083 load 0.047374 is 14.4% of average load 0.329152 LDB: Average compute 0.011238 is 3.4% of average load 0.329152 LDB: TIME 104548 LOAD: AVG 0.329152 MAX 0.357313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104548 LOAD: AVG 0.329152 MAX 0.357313 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104548 LOAD: AVG 0.329152 MAX 0.345977 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104548 LDB: =============== DONE WITH MIGRATION ================ 104548 Info: useSync: 1 useProxySync: 0 PRESSURE: 49963000 -66.6119 216.932 -460.431 216.932 281.577 -299.154 -460.431 -299.154 -31.5726 GPRESSURE: 49963000 -21.2009 127.04 -324.959 75.9736 241.179 -162.219 -344.163 -240.122 64.0855 PRESSAVG: 49963000 -59.7771 -54.0141 -5.17678 -54.0141 -1.44744 -16.9384 -5.17678 -16.9384 23.196 GPRESSAVG: 49963000 -60.1186 -54.7246 -6.93856 -52.6341 -1.85132 -18.2184 -5.78778 -16.3113 23.3544 TIMING: 49963000 CPU: 104550, 0.00932272/step Wall: 104550, 0.00932272/step, 0.0958168 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49963000 1918.3587 10501.5489 6909.9398 94.6756 -81347.4929 499.7568 0.0000 0.0000 24361.0987 -37062.1146 309.5840 -61423.2132 -36875.7897 311.1770 61.1309 94.6877 350187.7186 -12.6762 -12.8719 PRESSURE: 49963500 113.217 131.277 61.3817 131.277 87.2971 96.1313 61.3817 96.1313 -65.0477 GPRESSURE: 49963500 31.4987 167.289 177.056 113.69 291.776 -101.06 74.4973 -8.18179 -32.6382 PRESSAVG: 49963500 8.99621 -68.8541 -22.5545 -68.8541 -29.7176 -74.0128 -22.5545 -74.0128 3.64282 GPRESSAVG: 49963500 7.30836 -68.2513 -22.1366 -69.016 -30.0862 -74.1871 -23.1046 -75.8978 3.13976 TIMING: 49963500 CPU: 104555, 0.00928368/step Wall: 104555, 0.00928368/step, 0.0941262 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49963500 1913.2678 10434.9301 6930.9945 87.6006 -81405.9472 583.0601 0.0000 0.0000 24481.9095 -36974.1846 311.1193 -61456.0941 -36794.5775 310.3435 45.1555 96.8787 349202.8289 -5.6929 -6.5460 PRESSURE: 49964000 -77.9942 -185.117 -42.8057 -185.117 -402.445 23.2579 -42.8057 23.2579 76.4844 GPRESSURE: 49964000 -45.7739 -186.795 152.967 31.8737 -422.471 -3.10711 15.3373 -89.1346 132.048 PRESSAVG: 49964000 -25.5983 -3.45082 -17.59 -3.45082 71.316 -57.6724 -17.59 -57.6724 0.167251 GPRESSAVG: 49964000 -23.7008 -3.18889 -19.3247 -4.60635 69.3053 -55.5934 -15.2177 -58.0916 3.10395 TIMING: 49964000 CPU: 104559, 0.00926104/step Wall: 104559, 0.00926105/step, 0.0926105 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49964000 1838.1384 10460.0099 6920.8359 92.8089 -81660.2439 755.9903 0.0000 0.0000 24475.4152 -37117.0452 311.0368 -61592.4604 -36943.6223 311.0232 -134.6517 -112.0655 349588.9493 15.2950 16.2361 LDB: ============= START OF LOAD BALANCING ============== 104563 LDB: ============== END OF LOAD BALANCING =============== 104563 LDB: =============== DONE WITH MIGRATION ================ 104563 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104563 LDB: Largest compute 3083 load 0.044730 is 13.6% of average load 0.329827 LDB: Average compute 0.011238 is 3.4% of average load 0.329827 LDB: TIME 104563 LOAD: AVG 0.329827 MAX 0.356095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104563 LOAD: AVG 0.329827 MAX 0.356095 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104563 LOAD: AVG 0.329827 MAX 0.347205 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104563 LDB: =============== DONE WITH MIGRATION ================ 104563 Info: useSync: 1 useProxySync: 0 PRESSURE: 49964500 -324.856 343.723 249.13 343.723 122.308 -8.74468 249.13 -8.74468 157.286 GPRESSURE: 49964500 -366.755 310.105 112.057 318.045 199.009 -89.2022 291.221 -3.93191 108.223 PRESSAVG: 49964500 31.0123 -43.1941 36.2845 -43.1941 -28.2253 -22.9311 36.2845 -22.9311 -8.68908 GPRESSAVG: 49964500 31.5121 -44.8845 35.606 -44.2144 -29.0481 -21.8263 37.341 -21.1257 -10.0572 TIMING: 49964500 CPU: 104564, 0.00927392/step Wall: 104564, 0.00927392/step, 0.0914512 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49964500 1976.1062 10453.5927 6887.6329 100.1111 -81454.9962 586.4511 0.0000 0.0000 24605.8977 -36845.2046 312.6949 -61451.1023 -36657.2427 309.9980 -15.0872 -19.8408 349554.0277 -1.9674 -2.5311 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 -312.341 296.457 -22.0372 296.457 99.632 -13.8219 -22.0372 -13.8219 -539.523 GPRESSURE: 49965000 -247.215 386.861 325.535 97.1721 152.582 214.046 -272.449 73.9843 -600.218 PRESSAVG: 49965000 66.5331 39.8085 -5.79566 39.8085 -51.8616 -55.4852 -5.79566 -55.4852 12.8346 GPRESSAVG: 49965000 66.0932 41.4493 -3.92998 38.1429 -50.9157 -57.3161 -4.91859 -55.6683 12.0701 TIMING: 49965000 CPU: 104569, 0.009248/step Wall: 104569, 0.009248/step, 0.0899111 hours remaining, 3951.238281 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: 49965000 1922.6450 10409.8543 6925.3365 101.7632 -81104.2466 537.7097 0.0000 0.0000 24318.1755 -36888.7624 309.0385 -61206.9379 -36714.2650 311.7468 -250.7439 -231.6167 350478.0689 9.1687 9.0825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49965000 PRESSURE: 49965500 -30.4572 129.872 -396.062 129.872 -510.531 408.2 -396.062 408.2 145.675 GPRESSURE: 49965500 119.748 245.268 -399.963 300.904 -527.179 453.857 -278.148 243.495 96.0119 PRESSAVG: 49965500 33.7652 10.7446 -11.5936 10.7446 -27.5102 38.3963 -11.5936 38.3963 5.62268 GPRESSAVG: 49965500 32.9945 11.6187 -11.8146 11.726 -26.0881 38.596 -11.5637 38.2736 5.57801 TIMING: 49965500 CPU: 104573, 0.0093158/step Wall: 104573, 0.0093158/step, 0.0892764 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49965500 1877.0941 10613.4046 6913.1614 87.8228 -81349.6882 634.5676 0.0000 0.0000 24335.4378 -36888.1997 309.2579 -61223.6376 -36712.1971 310.9038 -131.7711 -103.8064 350558.7335 3.9592 4.1615 LDB: ============= START OF LOAD BALANCING ============== 104578 LDB: ============== END OF LOAD BALANCING =============== 104578 LDB: =============== DONE WITH MIGRATION ================ 104578 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104578 LDB: Largest compute 3084 load 0.044692 is 13.6% of average load 0.328153 LDB: Average compute 0.011215 is 3.4% of average load 0.328153 LDB: TIME 104578 LOAD: AVG 0.328153 MAX 0.349296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104578 LOAD: AVG 0.328153 MAX 0.349296 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104578 LOAD: AVG 0.328153 MAX 0.345661 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104578 LDB: =============== DONE WITH MIGRATION ================ 104578 Info: useSync: 1 useProxySync: 0 PRESSURE: 49966000 78.0476 163.196 -108.091 163.196 -763.686 -239.665 -108.091 -239.665 -70.9566 GPRESSURE: 49966000 -55.8369 259.243 -127.624 292.538 -706.561 -322.727 -103.569 -125.162 57.7405 PRESSAVG: 49966000 12.5831 -8.15729 41.3268 -8.15729 -57.0372 6.99701 41.3268 6.99701 3.07159 GPRESSAVG: 49966000 13.6433 -10.376 43.5099 -6.42984 -58.4747 6.3456 40.1436 7.33193 4.05346 TIMING: 49966000 CPU: 104578, 0.00932471/step Wall: 104578, 0.00932471/step, 0.0880667 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49966000 1929.5308 10509.1160 6912.4075 88.0690 -81131.1120 439.1560 0.0000 0.0000 24381.4991 -36871.3336 309.8433 -61252.8327 -36701.6020 310.1490 -252.1983 -234.8857 350908.1392 -13.7942 -13.5926 PRESSURE: 49966500 194.751 -226.33 -23.6069 -226.33 233.914 164.596 -23.6069 164.596 64.3122 GPRESSURE: 49966500 352.747 -51.4561 114.609 -81.878 230.294 144.198 -4.05091 231.046 -23.7553 PRESSAVG: 49966500 66.7154 -2.90035 58.2386 -2.90035 -132.507 -36.3008 58.2386 -36.3008 -19.3101 GPRESSAVG: 49966500 67.1645 -3.55736 60.5303 -3.46382 -133.249 -34.0692 58.4539 -34.6784 -20.7455 TIMING: 49966500 CPU: 104583, 0.009241/step Wall: 104583, 0.009241/step, 0.0859926 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49966500 1912.2701 10360.0063 6918.9216 98.9519 -81365.9055 775.0584 0.0000 0.0000 24128.4748 -37172.2224 306.6278 -61300.6972 -36998.3107 309.5678 164.3257 186.4288 351547.5168 -28.3672 -28.9432 PRESSURE: 49967000 240.241 -92.7433 102.894 -92.7433 10.7267 -69.5845 102.894 -69.5845 -258.612 GPRESSURE: 49967000 176.185 -87.5151 195.769 -124.638 269.095 24.205 -68.8245 -168.548 -319.775 PRESSAVG: 49967000 66.2768 -55.9505 -46.1241 -55.9505 -41.9333 2.69617 -46.1241 2.69617 30.6159 GPRESSAVG: 49967000 65.6827 -55.6487 -47.1114 -54.9765 -42.6738 3.10234 -47.2489 1.44975 30.6039 TIMING: 49967000 CPU: 104587, 0.00931196/step Wall: 104587, 0.00931196/step, 0.0853597 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49967000 1821.0887 10356.8698 6828.4010 81.3782 -81004.8182 381.2507 0.0000 0.0000 24368.5339 -37167.2960 309.6785 -61535.8298 -36989.4260 309.6726 -2.5479 41.8352 351212.3195 18.3198 17.8709 LDB: ============= START OF LOAD BALANCING ============== 104593 LDB: ============== END OF LOAD BALANCING =============== 104593 LDB: =============== DONE WITH MIGRATION ================ 104593 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104593 LDB: Largest compute 798 load 0.046242 is 14.0% of average load 0.329191 LDB: Average compute 0.011221 is 3.4% of average load 0.329191 LDB: TIME 104593 LOAD: AVG 0.329191 MAX 0.351402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104593 LOAD: AVG 0.329191 MAX 0.351402 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104593 LOAD: AVG 0.329191 MAX 0.346953 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104593 LDB: =============== DONE WITH MIGRATION ================ 104593 Info: useSync: 1 useProxySync: 0 PRESSURE: 49967500 -341.877 87.0942 -11.3577 87.0942 -186.4 -78.6896 -11.3577 -78.6896 176.952 GPRESSURE: 49967500 -212.481 163.038 52.0626 60.7729 -234.46 -91.399 11.9875 4.63393 148.76 PRESSAVG: 49967500 28.594 -40.4051 -107.769 -40.4051 -39.7684 31.592 -107.769 31.592 -6.38648 GPRESSAVG: 49967500 29.6453 -41.5782 -106.677 -38.5291 -41.2564 29.9253 -106.834 29.2312 -5.39225 TIMING: 49967500 CPU: 104592, 0.00927826/step Wall: 104592, 0.00927826/step, 0.0837621 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49967500 1901.9889 10531.8802 6864.7983 97.6441 -81321.9763 618.7244 0.0000 0.0000 24477.3447 -36829.5956 311.0613 -61306.9404 -36652.0432 309.5802 -117.1084 -99.3937 350826.8766 -5.8536 -5.6678 PRESSURE: 49968000 -236.727 -83.1569 -9.6962 -83.1569 -475.716 -4.52974 -9.6962 -4.52974 -373.562 GPRESSURE: 49968000 -174.694 -51.8988 121.385 -32.0707 -341.756 -64.4579 118.466 35.2269 -425.54 PRESSAVG: 49968000 25.3733 67.6136 -34.2884 67.6136 47.0795 -10.1552 -34.2884 -10.1552 11.5197 GPRESSAVG: 49968000 25.8827 68.3302 -34.4677 65.5761 47.014 -10.2843 -34.0655 -10.5968 11.4664 TIMING: 49968000 CPU: 104597, 0.00927395/step Wall: 104597, 0.00927395/step, 0.0824351 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49968000 1948.9250 10383.0698 6870.1628 86.4854 -81148.2348 335.7222 0.0000 0.0000 24423.4551 -37100.4147 310.3764 -61523.8697 -36912.7134 310.2399 -362.0020 -313.9968 351279.9320 27.9908 28.1210 PRESSURE: 49968500 397.769 -108.931 -99.5378 -108.931 74.8794 220.548 -99.5378 220.548 -73.8009 GPRESSURE: 49968500 309.334 -163.422 -0.0911389 -73.3308 258.466 234.694 -136.321 187.815 -85.2918 PRESSAVG: 49968500 3.40542 16.84 -15.1975 16.84 -15.6746 -62.2262 -15.1975 -62.2262 5.6445 GPRESSAVG: 49968500 3.03423 15.5169 -15.9862 17.9671 -15.7465 -60.2079 -15.0228 -62.9929 5.94736 TIMING: 49968500 CPU: 104601, 0.009255/step Wall: 104601, 0.00925501/step, 0.0809813 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49968500 1901.3503 10532.6970 6927.5151 88.3147 -81521.8923 555.2175 0.0000 0.0000 24533.5922 -36983.2055 311.7761 -61516.7977 -36811.7160 309.4577 132.9492 160.8359 349631.7289 -2.2082 -2.2550 LDB: ============= START OF LOAD BALANCING ============== 104607 LDB: ============== END OF LOAD BALANCING =============== 104607 LDB: =============== DONE WITH MIGRATION ================ 104607 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104608 LDB: Largest compute 3084 load 0.047549 is 14.4% of average load 0.329750 LDB: Average compute 0.011282 is 3.4% of average load 0.329750 LDB: TIME 104608 LOAD: AVG 0.32975 MAX 0.354021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104608 LOAD: AVG 0.32975 MAX 0.354021 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104608 LOAD: AVG 0.32975 MAX 0.347463 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104608 LDB: =============== DONE WITH MIGRATION ================ 104608 Info: useSync: 1 useProxySync: 0 PRESSURE: 49969000 393.492 102.247 23.4082 102.247 355.256 -29.2451 23.4082 -29.2451 348.441 GPRESSURE: 49969000 450.921 49.829 19.776 36.1633 402.211 -6.80513 264.463 -18.3252 306.57 PRESSAVG: 49969000 58.2473 -78.1478 -24.1397 -78.1478 3.40673 -36.5884 -24.1397 -36.5884 19.7321 GPRESSAVG: 49969000 58.6767 -78.5547 -22.5261 -79.0365 4.05584 -37.2545 -24.4913 -36.7468 18.8367 TIMING: 49969000 CPU: 104606, 0.00931697/step Wall: 104606, 0.00931697/step, 0.0802294 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49969000 1877.6194 10367.8411 6958.8830 81.3182 -81728.0175 777.8075 0.0000 0.0000 24345.1914 -37319.3569 309.3819 -61664.5482 -37130.7095 309.8661 365.7300 386.5676 348604.7932 27.1287 27.1898 PRESSURE: 49969500 -665.63 294.179 -35.7344 294.179 -359.512 156.03 -35.7344 156.03 -702.385 GPRESSURE: 49969500 -753.081 197.809 -153.677 346.029 -256.398 114.478 7.18973 214.857 -643.548 PRESSAVG: 49969500 -34.0562 -11.4083 -0.845401 -11.4083 37.8805 2.7709 -0.845401 2.7709 23.6601 GPRESSAVG: 49969500 -36.4014 -9.48749 -2.08581 -9.3598 38.5438 2.84715 0.955147 1.33355 22.7479 TIMING: 49969500 CPU: 104611, 0.00928411/step Wall: 104611, 0.00928411/step, 0.078657 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49969500 1854.0590 10439.8161 6983.2167 84.7102 -81379.3836 568.3281 0.0000 0.0000 24162.9213 -37286.3322 307.0655 -61449.2535 -37123.2799 309.8808 -575.8424 -551.0091 351534.0819 9.1615 8.2968 PRESSURE: 49970000 -306.813 -26.2467 137.278 -26.2467 -419.342 -262.484 137.278 -262.484 192.678 GPRESSURE: 49970000 -257.093 -62.5013 48.9211 -12.9484 -361.627 -34.2497 -45.808 -326.296 122.786 PRESSAVG: 49970000 -37.2213 -9.91669 -9.29461 -9.91669 65.5671 -29.7891 -9.29461 -29.7891 14.0489 GPRESSAVG: 49970000 -37.0796 -8.13229 -8.71203 -9.8782 65.4911 -29.6057 -9.63861 -27.9646 12.8514 TIMING: 49970000 CPU: 104615, 0.0093216/step Wall: 104615, 0.0093216/step, 0.07768 hours remaining, 3951.238281 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: 49970000 1934.6935 10498.2002 6921.4060 88.9106 -81432.9624 431.9954 0.0000 0.0000 24430.4083 -37127.3484 310.4648 -61557.7567 -36952.6242 308.7837 -177.8258 -165.3113 349213.5536 14.1316 13.7543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49970000 WRITING COORDINATES TO DCD FILE AT STEP 49970000 WRITING COORDINATES TO RESTART FILE AT STEP 49970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49970500 124.599 22.9483 -146.42 22.9483 -105.156 55.099 -146.42 55.099 114.808 GPRESSURE: 49970500 38.4803 -96.8204 -180.717 218.751 -37.788 210.724 0.87113 -86.3144 170.356 PRESSAVG: 49970500 38.1086 -15.2233 48.5072 -15.2233 -34.2473 20.8684 48.5072 20.8684 9.55249 GPRESSAVG: 49970500 38.4697 -16.623 48.4689 -14.1003 -34.4036 20.2437 48.4599 17.8811 9.54186 TIMING: 49970500 CPU: 104620, 0.0094119/step Wall: 104620, 0.0094119/step, 0.0771253 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49970500 1897.4940 10572.4510 6861.4859 83.7020 -81653.0025 779.2362 0.0000 0.0000 24526.3095 -36932.3240 311.6835 -61458.6335 -36747.4814 309.8506 44.7503 57.0160 349492.0018 4.4713 4.5360 LDB: ============= START OF LOAD BALANCING ============== 104622 LDB: ============== END OF LOAD BALANCING =============== 104622 LDB: =============== DONE WITH MIGRATION ================ 104622 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104623 LDB: Largest compute 1084 load 0.045117 is 13.7% of average load 0.329480 LDB: Average compute 0.011255 is 3.4% of average load 0.329480 LDB: TIME 104623 LOAD: AVG 0.32948 MAX 0.352901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104623 LOAD: AVG 0.32948 MAX 0.352901 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104623 LOAD: AVG 0.32948 MAX 0.347285 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104623 LDB: =============== DONE WITH MIGRATION ================ 104623 Info: useSync: 1 useProxySync: 0 PRESSURE: 49971000 634.571 74.7627 -98.942 74.7627 -225.847 -202.741 -98.942 -202.741 43.054 GPRESSURE: 49971000 814.989 83.9381 -210.701 37.7809 -208.647 -212.021 -29.6744 -125.281 -94.0499 PRESSAVG: 49971000 -43.688 -33.7727 0.939599 -33.7727 47.744 -32.7994 0.939599 -32.7994 17.7868 GPRESSAVG: 49971000 -43.3678 -35.343 0.12418 -31.8707 47.6834 -32.3802 -0.440638 -31.3265 17.8252 TIMING: 49971000 CPU: 104625, 0.00934488/step Wall: 104625, 0.00934488/step, 0.0752782 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49971000 1883.6642 10457.5368 6897.6545 104.3805 -81587.7244 608.5149 0.0000 0.0000 24582.3664 -37053.6070 312.3959 -61635.9734 -36879.3614 310.0897 150.5924 170.7639 349460.2028 7.2809 7.3803 PRESSURE: 49971500 -73.5473 33.16 -233.45 33.16 487.932 -170.484 -233.45 -170.484 396.248 GPRESSURE: 49971500 -40.0045 153.539 -148.774 53.7524 481.51 -338.486 -301.1 -261.635 449.2 PRESSAVG: 49971500 41.081 16.0514 -31.959 16.0514 -61.4692 -38.1542 -31.959 -38.1542 -4.62353 GPRESSAVG: 49971500 40.6888 16.1307 -33.367 16.3112 -61.5762 -41.4601 -33.8798 -37.886 -4.61038 TIMING: 49971500 CPU: 104629, 0.00929698/step Wall: 104629, 0.00929698/step, 0.0736011 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49971500 1916.5115 10574.0754 6894.4135 102.4503 -81353.2503 531.5655 0.0000 0.0000 24556.5533 -36777.6808 312.0679 -61334.2340 -36600.6876 311.4887 270.2109 296.9018 349928.7206 -8.3373 -8.4992 PRESSURE: 49972000 -147.369 88.197 -46.0917 88.197 -15.6908 2.54083 -46.0917 2.54083 154.644 GPRESSURE: 49972000 -35.3565 -67.417 -138.103 44.7266 -64.3679 -45.7636 145.378 -44.5066 212.18 PRESSAVG: 49972000 19.3498 11.6093 4.79162 11.6093 4.48313 -37.732 4.79162 -37.732 22.7778 GPRESSAVG: 49972000 18.5198 11.991 3.79133 10.0257 4.48555 -37.4156 4.9244 -39.2624 24.2124 TIMING: 49972000 CPU: 104634, 0.00930616/step Wall: 104634, 0.00930616/step, 0.0723813 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49972000 1940.7554 10470.7401 6877.9740 97.9320 -81234.9310 430.4185 0.0000 0.0000 24519.1881 -36897.9229 311.5930 -61417.1110 -36719.9400 311.0390 -2.8053 37.4851 349184.5107 15.5369 15.7393 LDB: ============= START OF LOAD BALANCING ============== 104637 LDB: ============== END OF LOAD BALANCING =============== 104637 LDB: =============== DONE WITH MIGRATION ================ 104637 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104638 LDB: Largest compute 454 load 0.044818 is 13.6% of average load 0.328900 LDB: Average compute 0.011216 is 3.4% of average load 0.328900 LDB: TIME 104638 LOAD: AVG 0.3289 MAX 0.351379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104638 LOAD: AVG 0.3289 MAX 0.351379 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104638 LOAD: AVG 0.3289 MAX 0.346397 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104638 LDB: =============== DONE WITH MIGRATION ================ 104638 Info: useSync: 1 useProxySync: 0 PRESSURE: 49972500 274.676 24.1937 17.8766 24.1937 50.9081 -157.778 17.8766 -157.778 -448.555 GPRESSURE: 49972500 409.488 16.166 17.6802 0.223424 -21.8277 -119.832 12.5561 -107.816 -419.685 PRESSAVG: 49972500 68.4904 47.1671 14.0261 47.1671 -56.5169 -8.47413 14.0261 -8.47413 2.92633 GPRESSAVG: 49972500 69.3969 47.485 15.2369 47.6616 -56.7796 -6.27378 13.9492 -8.19486 4.36821 TIMING: 49972500 CPU: 104639, 0.00936892/step Wall: 104639, 0.00936892/step, 0.0715681 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49972500 1896.0438 10429.6481 6898.2677 91.7319 -81397.4925 557.0677 0.0000 0.0000 24567.0786 -36957.6547 312.2016 -61524.7333 -36774.7856 311.6433 -40.9905 -10.6751 349754.9051 4.9666 5.6618 PRESSURE: 49973000 -649.043 188.938 -529.46 188.938 -485.271 -46.713 -529.46 -46.713 -329.595 GPRESSURE: 49973000 -612.245 158.692 -479.621 200.323 -444.109 83.6626 -408.535 -182.027 -333.777 PRESSAVG: 49973000 93.7448 -66.022 -11.9677 -66.022 -54.5622 -53.1048 -11.9677 -53.1048 20.9411 GPRESSAVG: 49973000 93.0181 -64.1541 -13.4418 -66.9445 -54.1959 -55.0153 -13.3214 -50.2889 21.3096 TIMING: 49973000 CPU: 104643, 0.00931412/step Wall: 104643, 0.00931412/step, 0.0698559 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49973000 1863.5585 10285.4814 6896.0273 82.2534 -81270.4288 459.5846 0.0000 0.0000 24301.6189 -37381.9048 308.8281 -61683.5237 -37209.0747 309.5398 -487.9698 -463.3768 350963.2053 20.0412 20.0439 PRESSURE: 49973500 99.4912 63.8631 347.505 63.8631 -179.177 220.669 347.505 220.669 997.457 GPRESSURE: 49973500 29.6616 134.344 295.759 124.834 11.0218 247.627 210.48 102.565 878.986 PRESSAVG: 49973500 65.1469 62.545 -14.5603 62.545 -52.0895 -9.25982 -14.5603 -9.25982 -6.23559 GPRESSAVG: 49973500 65.5731 62.1513 -16.0405 61.8634 -52.8694 -9.07448 -15.1147 -9.8649 -6.53998 TIMING: 49973500 CPU: 104648, 0.00933728/step Wall: 104648, 0.00933728/step, 0.0687328 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49973500 1903.7704 10411.4952 6836.3298 97.7824 -81558.4106 667.0450 0.0000 0.0000 24510.4002 -37131.5876 311.4814 -61641.9878 -36951.2869 309.7681 305.9238 306.5566 349491.1146 2.2739 2.0546 LDB: ============= START OF LOAD BALANCING ============== 104652 LDB: ============== END OF LOAD BALANCING =============== 104652 LDB: =============== DONE WITH MIGRATION ================ 104652 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104653 LDB: Largest compute 454 load 0.044461 is 13.5% of average load 0.329083 LDB: Average compute 0.011244 is 3.4% of average load 0.329083 LDB: TIME 104653 LOAD: AVG 0.329083 MAX 0.354194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104653 LOAD: AVG 0.329083 MAX 0.354194 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104653 LOAD: AVG 0.329083 MAX 0.346921 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104653 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104653 PRESSURE: 49974000 1179.35 -226.501 -229.207 -226.501 414.751 417.461 -229.207 417.461 511.983 GPRESSURE: 49974000 955.299 -228.559 -110.645 -86.2255 487.622 313.163 -85.2968 398.214 693.921 PRESSAVG: 49974000 35.3012 10.3977 1.00162 10.3977 -6.15518 14.0741 1.00162 14.0741 -2.57499 GPRESSAVG: 49974000 34.5546 10.7931 2.41432 10.1927 -5.71609 15.6691 2.28185 14.8647 -1.03569 TIMING: 49974000 CPU: 104653, 0.00931283/step Wall: 104653, 0.00931283/step, 0.0672593 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49974000 1859.8696 10445.1103 6877.3445 98.4092 -81700.4726 882.2222 0.0000 0.0000 24695.3382 -36842.1787 313.8316 -61537.5169 -36666.5567 310.5130 702.0290 712.2805 349693.2450 8.8570 9.2676 PRESSURE: 49974500 371.958 112.482 52.8257 112.482 -164.442 -272.519 52.8257 -272.519 -81.4316 GPRESSURE: 49974500 346.306 115.014 113.396 335.709 -88.7325 -142.093 0.81406 -305.231 -83.8699 PRESSAVG: 49974500 47.0336 17.379 4.61455 17.379 -20.0529 -56.9333 4.61455 -56.9333 29.9835 GPRESSAVG: 49974500 46.3564 16.7204 5.07781 17.0823 -19.865 -55.5528 3.41749 -58.4644 28.1832 TIMING: 49974500 CPU: 104657, 0.00933294/step Wall: 104657, 0.00933294/step, 0.0661083 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49974500 1942.3974 10437.7800 6828.5849 91.5420 -81388.6483 619.1349 0.0000 0.0000 24640.0870 -36829.1220 313.1294 -61469.2090 -36644.8856 311.6563 42.0283 57.9012 350217.1846 18.9881 18.2249 PRESSURE: 49975000 -179.485 106.225 -146.044 106.225 -238.042 9.07689 -146.044 9.07689 143.904 GPRESSURE: 49975000 -277.121 142.99 -280.318 184.859 -132.65 54.53 -97.4814 83.5598 241.065 PRESSAVG: 49975000 62.3008 26.8817 9.02396 26.8817 -15.9476 -48.166 9.02396 -48.166 11.4925 GPRESSAVG: 49975000 62.8 25.4309 8.46015 26.3572 -16.244 -49.063 7.45507 -48.4928 12.2903 TIMING: 49975000 CPU: 104662, 0.00945968/step Wall: 104662, 0.00945968/step, 0.0656922 hours remaining, 3951.238281 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: 49975000 1921.9594 10468.6006 6812.4843 87.6974 -81017.7066 377.1916 0.0000 0.0000 24437.6753 -36912.0980 310.5572 -61349.7733 -36736.2877 311.2176 -91.2076 -56.2352 351432.9821 19.2819 19.6154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49975000 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 LDB: ============= START OF LOAD BALANCING ============== 104667 LDB: ============== END OF LOAD BALANCING =============== 104667 LDB: =============== DONE WITH MIGRATION ================ 104667 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104668 LDB: Largest compute 3083 load 0.044409 is 13.5% of average load 0.328143 LDB: Average compute 0.011231 is 3.4% of average load 0.328143 LDB: TIME 104668 LOAD: AVG 0.328143 MAX 0.355607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104668 LOAD: AVG 0.328143 MAX 0.355607 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104668 LOAD: AVG 0.328143 MAX 0.345964 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104668 LDB: =============== DONE WITH MIGRATION ================ 104668 Info: useSync: 1 useProxySync: 0 PRESSURE: 49975500 561.895 135.909 64.4732 135.909 643.54 -95.2621 64.4732 -95.2621 280.38 GPRESSURE: 49975500 598.388 45.5319 59.9101 116.789 534.794 -117.673 332.421 -209.535 324.346 PRESSAVG: 49975500 34.706 47.8579 14.9613 47.8579 -23.0997 23.3919 14.9613 23.3919 23.9646 GPRESSAVG: 49975500 36.0602 49.6675 16.8459 48.2909 -23.4944 21.48 15.4495 23.8417 21.8633 TIMING: 49975500 CPU: 104667, 0.00969819/step Wall: 104667, 0.00969819/step, 0.0660016 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49975500 1928.8316 10462.4571 6927.5733 87.5217 -81764.4957 796.0518 0.0000 0.0000 24467.8408 -37094.2194 310.9405 -61562.0602 -36906.2303 311.1617 495.2713 485.8425 348798.6375 11.8570 11.4764 PRESSURE: 49976000 238.301 -216.923 -212.106 -216.923 -386.123 300.564 -212.106 300.564 -190.543 GPRESSURE: 49976000 179.506 -91.0991 -205.941 -173.695 -322.023 426.781 -252.533 327.109 -140.406 PRESSAVG: 49976000 109.328 -6.79732 21.5831 -6.79732 -61.3691 17.4856 21.5831 17.4856 -10.5389 GPRESSAVG: 49976000 107.869 -7.18446 19.6859 -7.35973 -61.4423 18.5502 22.0158 16.9951 -11.5733 TIMING: 49976000 CPU: 104671, 0.0093687/step Wall: 104671, 0.0093687/step, 0.062458 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49976000 1949.6945 10448.3751 6852.7078 80.1313 -81763.8751 758.3207 0.0000 0.0000 24427.8246 -37246.8212 310.4320 -61674.6458 -37073.4478 309.4480 -112.7881 -94.3074 350285.2213 12.4732 11.6177 PRESSURE: 49976500 -204.131 94.9441 -495.238 94.9441 420.481 -157.758 -495.238 -157.758 -536.287 GPRESSURE: 49976500 -135.642 138.001 -419.671 203.214 327.714 -68.3938 -545.951 -268.625 -469.241 PRESSAVG: 49976500 28.6356 -47.4671 21.8343 -47.4671 -75.7763 60.9403 21.8343 60.9403 20.8684 GPRESSAVG: 49976500 26.452 -48.2621 22.3571 -48.2829 -73.8853 60.4866 18.2884 61.9549 19.2574 TIMING: 49976500 CPU: 104676, 0.00925164/step Wall: 104676, 0.00925164/step, 0.0603926 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49976500 1933.7805 10423.1568 6911.4460 89.6173 -81598.9600 740.8644 0.0000 0.0000 24322.1576 -37177.9374 309.0891 -61500.0950 -36997.5592 310.4051 -106.6455 -92.3893 350596.7363 -8.7574 -9.3919 LDB: ============= START OF LOAD BALANCING ============== 104682 LDB: ============== END OF LOAD BALANCING =============== 104682 LDB: =============== DONE WITH MIGRATION ================ 104682 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104683 LDB: Largest compute 454 load 0.046499 is 14.2% of average load 0.328432 LDB: Average compute 0.011232 is 3.4% of average load 0.328432 LDB: TIME 104683 LOAD: AVG 0.328432 MAX 0.354893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104683 LOAD: AVG 0.328432 MAX 0.354893 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104683 LOAD: AVG 0.328432 MAX 0.346237 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104683 LDB: =============== DONE WITH MIGRATION ================ 104683 Info: useSync: 1 useProxySync: 0 PRESSURE: 49977000 -169.166 327.746 -23.8424 327.746 49.9622 -124.331 -23.8424 -124.331 143.421 GPRESSURE: 49977000 -14.4927 196.669 -52.1623 367.722 -29.7718 -198.791 -58.7939 -317.508 104.934 PRESSAVG: 49977000 13.2892 -7.0594 -13.6888 -7.0594 -43.5 40.4738 -13.6888 40.4738 -27.2238 GPRESSAVG: 49977000 13.9942 -6.91775 -15.0726 -10.835 -44.7745 40.3659 -11.9241 39.2642 -27.6869 TIMING: 49977000 CPU: 104681, 0.00936713/step Wall: 104681, 0.00936713/step, 0.0598455 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49977000 1896.9477 10457.2445 6858.8425 95.9545 -81272.4170 476.5828 0.0000 0.0000 24355.9383 -37130.9067 309.5184 -61486.8450 -36950.3545 310.1840 8.0723 20.2232 350635.0292 -19.1449 -19.4891 PRESSURE: 49977500 -266.492 73.0411 -91.1218 73.0411 607.352 244.411 -91.1218 244.411 427.155 GPRESSURE: 49977500 -71.3149 33.939 -33.395 26.6523 490.707 152.49 -9.43221 190.809 423.157 PRESSAVG: 49977500 69.5382 61.0015 -17.343 61.0015 -28.3364 32.2694 -17.343 32.2694 51.4652 GPRESSAVG: 49977500 67.7459 62.1243 -18.1083 61.63 -29.0696 31.0755 -17.3353 33.9094 52.8112 TIMING: 49977500 CPU: 104685, 0.00926004/step Wall: 104685, 0.00926004/step, 0.0578753 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49977500 1875.2030 10549.9538 6921.7089 94.0753 -81557.7262 609.3843 0.0000 0.0000 24360.1373 -37147.2635 309.5718 -61507.4008 -36962.3314 310.5172 256.0051 280.8496 349777.5820 30.8890 30.4958 PRESSURE: 49978000 6.42951 2.8845 -132.494 2.8845 446.491 -23.2898 -132.494 -23.2898 -240.87 GPRESSURE: 49978000 23.8998 -107.254 -15.9761 -161.856 436.245 65.5091 -262.571 57.2719 -244.805 PRESSAVG: 49978000 15.8723 -44.5985 -56.1556 -44.5985 -30.6616 78.0676 -56.1556 78.0676 -14.5613 GPRESSAVG: 49978000 15.7671 -46.8671 -55.4833 -44.1882 -29.3082 79.2431 -56.1244 77.0143 -15.1732 TIMING: 49978000 CPU: 104690, 0.00930194/step Wall: 104690, 0.00930194/step, 0.0568452 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49978000 1906.9655 10469.3830 6893.6341 84.9749 -81411.4315 693.9840 0.0000 0.0000 24177.8500 -37184.6400 307.2553 -61362.4900 -37012.5832 309.2828 70.6838 71.7800 350200.4513 -9.7835 -9.5714 PRESSURE: 49978500 557.48 537.082 -55.2982 537.082 333.777 -565.562 -55.2982 -565.562 554.78 GPRESSURE: 49978500 666.593 533.832 11.6379 408.67 260.053 -654.663 -171.175 -283.518 514.327 PRESSAVG: 49978500 17.7328 -21.0617 -60.6638 -21.0617 -29.3359 -9.51805 -60.6638 -9.51805 2.20891 GPRESSAVG: 49978500 17.0418 -21.3055 -60.1504 -22.3014 -30.5931 -9.63063 -60.3609 -10.2132 2.94488 TIMING: 49978500 CPU: 104695, 0.00936287/step Wall: 104695, 0.00936287/step, 0.0559171 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49978500 1875.2843 10383.3358 6891.4248 84.0985 -81563.8514 681.3899 0.0000 0.0000 24417.7051 -37230.6130 310.3034 -61648.3180 -37052.6687 310.6752 482.0127 480.3247 347197.0093 -3.1314 -3.5355 LDB: ============= START OF LOAD BALANCING ============== 104697 LDB: ============== END OF LOAD BALANCING =============== 104697 LDB: =============== DONE WITH MIGRATION ================ 104697 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104698 LDB: Largest compute 3083 load 0.043763 is 13.2% of average load 0.330497 LDB: Average compute 0.011305 is 3.4% of average load 0.330497 LDB: TIME 104698 LOAD: AVG 0.330497 MAX 0.356773 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104698 LOAD: AVG 0.330497 MAX 0.356773 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104698 LOAD: AVG 0.330497 MAX 0.3482 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104698 LDB: =============== DONE WITH MIGRATION ================ 104698 Info: useSync: 1 useProxySync: 0 PRESSURE: 49979000 -137.703 265.417 224.429 265.417 230.475 59.6391 224.429 59.6391 237.132 GPRESSURE: 49979000 -38.4656 318.103 333.371 124.661 285.816 116.549 243.171 97.8589 179.371 PRESSAVG: 49979000 22.6557 32.2234 -87.4189 32.2234 -53.8311 53.899 -87.4189 53.899 17.6037 GPRESSAVG: 49979000 22.7487 33.9186 -86.2952 33.1818 -54.7746 52.9553 -89.3615 53.3943 18.0682 TIMING: 49979000 CPU: 104699, 0.00932961/step Wall: 104699, 0.00932961/step, 0.0544227 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49979000 1898.0086 10379.1767 6900.8576 91.6742 -81294.8253 492.4064 0.0000 0.0000 24583.6580 -36949.0438 312.4123 -61532.7017 -36769.4376 310.9697 109.9679 142.2406 350800.5222 -4.5239 -4.6526 PRESSURE: 49979500 -60.8625 277.212 409.273 277.212 133.351 -295.493 409.273 -295.493 -86.3552 GPRESSURE: 49979500 30.5816 373.197 476.98 154.897 42.7027 -341.81 317.678 -303.82 16.1895 PRESSAVG: 49979500 40.291 12.6303 -36.2327 12.6303 -74.6346 -44.8217 -36.2327 -44.8217 4.97684 GPRESSAVG: 49979500 40.7715 14.0387 -36.1746 12.7519 -74.6547 -44.5804 -36.4721 -45.0873 2.95229 TIMING: 49979500 CPU: 104704, 0.00927661/step Wall: 104704, 0.00927661/step, 0.0528251 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49979500 1819.4484 10525.0397 6841.8011 93.7214 -80922.0413 321.9131 0.0000 0.0000 24432.4329 -36887.6847 310.4905 -61320.1176 -36713.0131 310.6288 -4.6221 29.8246 350462.0644 -9.7889 -10.3103 PRESSURE: 49980000 35.3158 190.383 -296.041 190.383 229.86 125.092 -296.041 125.092 11.3224 GPRESSURE: 49980000 28.707 246.888 -251.632 273.262 297.707 96.8715 -153.279 203.615 -16.2859 PRESSAVG: 49980000 -4.47308 2.48639 -20.6806 2.48639 43.7832 0.946685 -20.6806 0.946685 -0.77919 GPRESSAVG: 49980000 -3.77134 0.815667 -21.3085 2.49121 44.2168 -0.492345 -21.4911 1.51442 -1.73594 TIMING: 49980000 CPU: 104709, 0.00931502/step Wall: 104709, 0.00931503/step, 0.0517501 hours remaining, 3951.238281 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: 49980000 1878.4889 10333.2185 6870.4583 83.9281 -81364.2260 692.4290 0.0000 0.0000 24513.6818 -36992.0213 311.5231 -61505.7031 -36812.6155 310.5249 92.1661 103.3759 349482.0335 12.8436 12.9032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49980000 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 LDB: ============= START OF LOAD BALANCING ============== 104712 LDB: ============== END OF LOAD BALANCING =============== 104712 LDB: =============== DONE WITH MIGRATION ================ 104712 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104712 LDB: Largest compute 3083 load 0.047040 is 14.2% of average load 0.330860 LDB: Average compute 0.011281 is 3.4% of average load 0.330860 LDB: TIME 104712 LOAD: AVG 0.33086 MAX 0.35931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104712 LOAD: AVG 0.33086 MAX 0.35931 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104712 LOAD: AVG 0.33086 MAX 0.348368 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104712 LDB: =============== DONE WITH MIGRATION ================ 104712 Info: useSync: 1 useProxySync: 0 PRESSURE: 49980500 350.651 232.076 170.613 232.076 -265.596 25.3757 170.613 25.3757 174.712 GPRESSURE: 49980500 344.696 239.323 80.3247 188.286 -276.165 -14.9105 262.915 128.337 245.572 PRESSAVG: 49980500 -9.65541 41.1098 -20.4194 41.1098 20.1493 -12.1951 -20.4194 -12.1951 -6.9792 GPRESSAVG: 49980500 -8.84559 41.1685 -21.2142 42.1437 18.2064 -11.256 -20.8796 -11.5012 -7.17985 TIMING: 49980500 CPU: 104713, 0.00932143/step Wall: 104713, 0.00932143/step, 0.0504911 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49980500 1876.6629 10293.4452 6903.3853 90.9087 -80986.3150 391.0189 0.0000 0.0000 24409.4164 -37021.4777 310.1980 -61430.8941 -36843.2041 310.1542 86.5889 104.7012 350772.2176 1.1715 0.7270 PRESSURE: 49981000 -35.9593 69.3567 -210.739 69.3567 -236.77 -38.437 -210.739 -38.437 201.342 GPRESSURE: 49981000 117.88 111.369 -208.16 205.609 -285.54 -39.36 -270.593 16.5525 147.382 PRESSAVG: 49981000 58.106 -23.8244 -45.7911 -23.8244 -49.8004 -13.1549 -45.7911 -13.1549 3.64741 GPRESSAVG: 49981000 58.0101 -26.0917 -43.7838 -23.5493 -49.8947 -15.055 -48.6906 -11.8709 5.68091 TIMING: 49981000 CPU: 104718, 0.00933855/step Wall: 104718, 0.00933855/step, 0.0492868 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49981000 1915.2756 10548.1849 6881.0238 93.7153 -81434.7977 474.7346 0.0000 0.0000 24430.8273 -37091.0362 310.4701 -61521.8634 -36922.0951 309.5262 -23.7959 -6.7593 348834.7511 3.9843 4.5988 PRESSURE: 49981500 408.275 -117.68 -388.489 -117.68 -213.521 -42.1768 -388.489 -42.1768 183.192 GPRESSURE: 49981500 371.173 -121.817 -393.502 -246.203 -150.491 45.0581 -198.665 16.647 132.629 PRESSAVG: 49981500 15.2654 11.0684 -54.4275 11.0684 -28.2 16.7679 -54.4275 16.7679 8.41001 GPRESSAVG: 49981500 15.7143 11.8531 -55.3984 12.1861 -27.5912 17.836 -54.5495 15.1678 5.70495 TIMING: 49981500 CPU: 104723, 0.0093005/step Wall: 104723, 0.0093005/step, 0.0477942 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49981500 1888.2678 10525.4671 6926.5597 104.3402 -81480.0769 648.1792 0.0000 0.0000 24300.6369 -37086.6261 308.8157 -61387.2630 -36912.0655 309.9076 125.9820 117.7705 349036.6637 -1.5082 -2.0573 LDB: ============= START OF LOAD BALANCING ============== 104727 LDB: ============== END OF LOAD BALANCING =============== 104727 LDB: =============== DONE WITH MIGRATION ================ 104727 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104727 LDB: Largest compute 3084 load 0.046118 is 13.9% of average load 0.330905 LDB: Average compute 0.011292 is 3.4% of average load 0.330905 LDB: TIME 104727 LOAD: AVG 0.330905 MAX 0.35417 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104727 LOAD: AVG 0.330905 MAX 0.35417 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104727 LOAD: AVG 0.330905 MAX 0.348394 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104727 LDB: =============== DONE WITH MIGRATION ================ 104727 Info: useSync: 1 useProxySync: 0 PRESSURE: 49982000 -139.261 124.872 37.2768 124.872 -55.0648 82.7573 37.2768 82.7573 288.258 GPRESSURE: 49982000 -66.0702 95.4039 -195.14 131.338 -33.7 24.7815 15.0089 142.153 302.623 PRESSAVG: 49982000 63.8038 -84.6779 12.1609 -84.6779 11.053 15.4903 12.1609 15.4903 -18.0202 GPRESSAVG: 49982000 63 -83.7299 11.5219 -84.9143 11.498 14.4356 11.5651 16.8644 -17.4828 TIMING: 49982000 CPU: 104727, 0.00933407/step Wall: 104727, 0.00933407/step, 0.0466704 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49982000 1844.8778 10467.9051 6943.0798 83.0489 -81483.1597 577.3928 0.0000 0.0000 24426.6916 -37140.1637 310.4176 -61566.8553 -36963.9885 310.7499 31.3109 67.6177 348947.8654 18.9455 19.0051 PRESSURE: 49982500 -69.3305 277.308 128.638 277.308 -26.0813 -24.8488 128.638 -24.8488 -146.331 GPRESSURE: 49982500 -122.299 79.5017 186.052 376.447 31.828 -73.603 103.759 36.8398 -70.0102 PRESSAVG: 49982500 -12.8171 -19.5272 24.8767 -19.5272 -30.2311 -31.1984 24.8767 -31.1984 -29.5776 GPRESSAVG: 49982500 -13.849 -21.6698 24.549 -20.0537 -29.277 -33.7631 24.8965 -30.3184 -29.5161 TIMING: 49982500 CPU: 104732, 0.00946425/step Wall: 104732, 0.00946425/step, 0.0460068 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49982500 1926.9529 10391.5480 6865.4122 88.2542 -81261.6158 469.4693 0.0000 0.0000 24590.5722 -36929.4070 312.5002 -61519.9792 -36750.0145 310.8583 -80.5810 -53.4936 351727.3699 -24.2086 -24.2140 PRESSURE: 49983000 334.003 94.0331 -337.284 94.0331 525.512 -146.986 -337.284 -146.986 225.707 GPRESSURE: 49983000 435.069 -97.0468 -304.526 -6.98332 624.531 -164.013 -185.455 -86.3965 84.7064 PRESSAVG: 49983000 28.7424 27.7028 -27.9649 27.7028 -5.40479 45.7473 -27.9649 45.7473 3.09791 GPRESSAVG: 49983000 29.3164 28.12 -26.9423 28.54 -5.69224 48.7023 -28.002 44.6009 2.28974 TIMING: 49983000 CPU: 104737, 0.00940475/step Wall: 104737, 0.00940475/step, 0.0444113 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49983000 1907.5702 10394.9633 6879.9071 92.7444 -81322.0177 731.6355 0.0000 0.0000 24480.7371 -36834.4601 311.1044 -61315.1972 -36659.3541 310.5862 361.7406 381.4355 351351.4452 8.8118 8.6380 LDB: ============= START OF LOAD BALANCING ============== 104742 LDB: ============== END OF LOAD BALANCING =============== 104742 LDB: =============== DONE WITH MIGRATION ================ 104742 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104742 LDB: Largest compute 3083 load 0.043164 is 13.1% of average load 0.328594 LDB: Average compute 0.011185 is 3.4% of average load 0.328594 LDB: TIME 104742 LOAD: AVG 0.328594 MAX 0.356444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104742 LOAD: AVG 0.328594 MAX 0.356444 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104742 LOAD: AVG 0.328594 MAX 0.346419 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104742 LDB: =============== DONE WITH MIGRATION ================ 104742 Info: useSync: 1 useProxySync: 0 PRESSURE: 49983500 -292.923 -193.21 -226.445 -193.21 -68.311 -98.24 -226.445 -98.24 456.218 GPRESSURE: 49983500 -297.362 -259.553 -194.497 -184.625 -62.2702 -31.7527 -284.916 -19.627 438.386 PRESSAVG: 49983500 24.6048 -56.3877 -37.5349 -56.3877 -20.4003 -44.9415 -37.5349 -44.9415 -33.4593 GPRESSAVG: 49983500 25.1236 -56.6472 -36.5235 -56.5902 -20.3752 -46.755 -40.4431 -44.2901 -33.5992 TIMING: 49983500 CPU: 104741, 0.00935957/step Wall: 104741, 0.00935957/step, 0.042898 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49983500 1873.5704 10321.7737 6881.9102 92.6371 -81180.4505 520.1401 0.0000 0.0000 24361.6008 -37128.8183 309.5904 -61490.4190 -36958.3977 310.8342 31.6611 26.2514 351867.5582 -9.7516 -9.6169 PRESSURE: 49984000 82.6672 -62.0323 65.8444 -62.0323 507.614 -299.361 65.8444 -299.361 -553.429 GPRESSURE: 49984000 70.3549 67.9234 72.9877 -148.071 594.22 -370.874 87.1949 -348.413 -574.155 PRESSAVG: 49984000 -14.2953 -36.5045 -26.1567 -36.5045 -19.794 -19.0537 -26.1567 -19.0537 -21.035 GPRESSAVG: 49984000 -12.2379 -34.4161 -26.416 -36.0861 -21.1178 -20.0814 -26.8232 -17.9768 -20.9891 TIMING: 49984000 CPU: 104746, 0.00924916/step Wall: 104746, 0.00924916/step, 0.0411074 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49984000 1883.8140 10291.6264 6900.3960 91.4669 -81549.7107 776.6277 0.0000 0.0000 24233.4539 -37372.3258 307.9619 -61605.7797 -37189.6541 309.8827 12.2840 30.1400 349164.7717 -18.3748 -18.1149 PRESSURE: 49984500 -65.9923 307.859 -240.767 307.859 -410.674 -384.722 -240.767 -384.722 -743.002 GPRESSURE: 49984500 -112.854 159.764 -337.451 318.543 -389.073 -271.845 -101.097 -194.007 -686.463 PRESSAVG: 49984500 -40.6548 -39.1763 26.9213 -39.1763 68.3326 -12.3812 26.9213 -12.3812 -5.81959 GPRESSAVG: 49984500 -41.5509 -39.7846 27.0345 -39.5312 68.3793 -13.6061 25.0299 -12.7277 -5.71577 TIMING: 49984500 CPU: 104751, 0.00930108/step Wall: 104751, 0.00930108/step, 0.0400463 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49984500 1883.6362 10369.5852 6844.8114 90.2485 -81601.0075 636.5842 0.0000 0.0000 24445.6525 -37330.4893 310.6585 -61776.1419 -37158.1479 309.4535 -406.5563 -396.1301 351118.8324 7.2861 7.0375 LDB: ============= START OF LOAD BALANCING ============== 104757 LDB: ============== END OF LOAD BALANCING =============== 104757 LDB: =============== DONE WITH MIGRATION ================ 104757 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104757 LDB: Largest compute 3083 load 0.045139 is 13.7% of average load 0.330490 LDB: Average compute 0.011287 is 3.4% of average load 0.330490 LDB: TIME 104757 LOAD: AVG 0.33049 MAX 0.350648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104757 LOAD: AVG 0.33049 MAX 0.350648 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104757 LOAD: AVG 0.33049 MAX 0.348418 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104757 LDB: =============== DONE WITH MIGRATION ================ 104757 Info: useSync: 1 useProxySync: 0 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 296.837 -11.9136 86.1303 -11.9136 190.262 287.16 86.1303 287.16 141.809 GPRESSURE: 49985000 337.257 118.08 134.538 -68.7634 159.634 230.411 -25.0904 220.753 213.248 PRESSAVG: 49985000 -1.32987 -85.0155 -33.8989 -85.0155 -2.05977 49.5041 -33.8989 49.5041 -6.97542 GPRESSAVG: 49985000 -1.66117 -82.5233 -33.8409 -85.4537 -1.82542 49.1192 -32.8734 47.4243 -6.6924 TIMING: 49985000 CPU: 104755, 0.00943377/step Wall: 104755, 0.00943377/step, 0.0393074 hours remaining, 3951.238281 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: 49985000 1893.9090 10419.5309 6858.9391 88.1283 -81549.8453 592.8758 0.0000 0.0000 24630.1267 -37066.3355 313.0029 -61696.4622 -36885.2385 310.8058 209.6359 236.7130 348924.1550 -3.4550 -3.3930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49985000 PRESSURE: 49985500 -317.597 -247.702 239.841 -247.702 -371.298 -138.35 239.841 -138.35 216.584 GPRESSURE: 49985500 -349.079 -88.2675 173.89 -315.544 -254.861 -232.496 75.4765 -175.97 188.822 PRESSAVG: 49985500 -88.2368 -79.1855 21.2202 -79.1855 72.3161 11.0883 21.2202 11.0883 9.46478 GPRESSAVG: 49985500 -87.4715 -80.1486 22.4458 -78.4578 72.3632 10.4387 19.6319 11.6246 9.17868 TIMING: 49985500 CPU: 104760, 0.00931377/step Wall: 104760, 0.00931377/step, 0.0375138 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49985500 1924.5580 10422.5652 6875.3095 87.2420 -81885.6476 711.6741 0.0000 0.0000 24565.4313 -37298.8674 312.1807 -61864.2987 -37120.3412 311.4656 -157.4372 -138.3724 349300.4589 -2.1520 -1.9765 PRESSURE: 49986000 134.753 271.693 -101.156 271.693 175.041 -136.689 -101.156 -136.689 -12.6904 GPRESSURE: 49986000 112.994 212.337 -144.582 80.7471 240.539 -292.09 -118.513 -124.317 -0.441941 PRESSAVG: 49986000 -15.6515 -8.46192 -37.625 -8.46192 14.9478 8.82297 -37.625 8.82297 -9.50474 GPRESSAVG: 49986000 -17.0701 -7.68082 -37.9405 -11.3915 13.7926 8.8452 -34.5025 8.9913 -8.95328 TIMING: 49986000 CPU: 104765, 0.00933714/step Wall: 104765, 0.00933714/step, 0.0363111 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49986000 1972.7836 10432.0528 6894.8785 87.7503 -81725.0809 686.9077 0.0000 0.0000 24426.8187 -37223.8894 310.4192 -61650.7081 -37044.6481 309.3185 99.0343 117.6970 349174.1865 -3.4028 -4.0769 PRESSURE: 49986500 -93.1988 -501.648 19.8061 -501.648 344.18 215.745 19.8061 215.745 235.625 GPRESSURE: 49986500 -27.748 -477.455 34.1693 -353.531 344.498 68.8284 19.6976 268.308 209.134 PRESSAVG: 49986500 -2.52173 -31.0062 19.4836 -31.0062 41.3355 -5.99061 19.4836 -5.99061 16.4824 GPRESSAVG: 49986500 -2.16093 -33.8716 19.7559 -28.6869 40.2679 -5.12132 18.3381 -6.41323 14.6144 TIMING: 49986500 CPU: 104769, 0.00927408/step Wall: 104769, 0.00927408/step, 0.0347778 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49986500 1988.1690 10332.9540 6844.9827 99.1173 -81301.1500 516.9465 0.0000 0.0000 24192.9132 -37326.0672 307.4467 -61518.9804 -37154.0561 309.6513 162.2021 175.2944 349627.6898 18.4321 17.5738 LDB: ============= START OF LOAD BALANCING ============== 104772 LDB: ============== END OF LOAD BALANCING =============== 104772 LDB: =============== DONE WITH MIGRATION ================ 104772 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104772 LDB: Largest compute 3083 load 0.042725 is 12.9% of average load 0.330581 LDB: Average compute 0.011280 is 3.4% of average load 0.330581 LDB: TIME 104772 LOAD: AVG 0.330581 MAX 0.353592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104772 LOAD: AVG 0.330581 MAX 0.353592 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104772 LOAD: AVG 0.330581 MAX 0.348516 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104772 LDB: =============== DONE WITH MIGRATION ================ 104772 Info: useSync: 1 useProxySync: 0 PRESSURE: 49987000 -92.2788 242.761 -310.738 242.761 -23.3714 71.7243 -310.738 71.7243 11.1266 GPRESSURE: 49987000 56.6328 65.3856 -262.252 161.546 -144.38 11.6017 -391.621 0.330064 23.9965 PRESSAVG: 49987000 -13.6342 22.6959 -26.1357 22.6959 4.08411 18.9196 -26.1357 18.9196 26.3113 GPRESSAVG: 49987000 -12.1888 22.4144 -27.0295 21.8956 2.47012 18.5589 -26.114 19.7159 26.1763 TIMING: 49987000 CPU: 104774, 0.00930724/step Wall: 104774, 0.00930724/step, 0.0336095 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49987000 1900.5478 10359.2171 6869.0527 85.2956 -81463.8657 576.6871 0.0000 0.0000 24232.0467 -37441.0188 307.9440 -61673.0655 -37267.7580 309.2056 -34.8412 -21.2503 351235.5802 5.5870 5.4859 PRESSURE: 49987500 254.657 -16.9721 -258.618 -16.9721 146.568 -213.706 -258.618 -213.706 -8.14345 GPRESSURE: 49987500 373.23 135.848 -362.739 -115.488 155.482 -253.803 -271.108 -260.832 -35.7466 PRESSAVG: 49987500 20.2857 -2.27681 -80.6587 -2.27681 -2.73454 14.3883 -80.6587 14.3883 -15.59 GPRESSAVG: 49987500 20.3081 -1.4991 -80.6859 -2.80754 -0.6578 13.7186 -81.987 15.3468 -16.1384 TIMING: 49987500 CPU: 104779, 0.00932874/step Wall: 104779, 0.00932875/step, 0.0323915 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49987500 1868.7519 10340.9119 6904.3165 92.2326 -81600.5214 589.1697 0.0000 0.0000 24359.1570 -37445.9819 309.5593 -61805.1388 -37269.9360 308.2985 131.0275 164.3215 349999.2918 0.6537 1.1706 PRESSURE: 49988000 133.478 -310.522 -210.291 -310.522 350.176 43.8328 -210.291 43.8328 173.457 GPRESSURE: 49988000 262.168 -206.571 -99.4604 -434.643 275.358 -94.162 -298.113 106.609 202.865 PRESSAVG: 49988000 39.5855 -54.3633 -56.5639 -54.3633 -31.5657 -7.92805 -56.5639 -7.92805 10.7868 GPRESSAVG: 49988000 39.7041 -53.8517 -55.9234 -54.444 -31.2809 -8.03754 -57.2236 -8.59962 11.4681 TIMING: 49988000 CPU: 104783, 0.0093121/step Wall: 104783, 0.0093121/step, 0.0310403 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49988000 1933.5687 10488.1421 6880.3649 94.4922 -81703.8117 601.4002 0.0000 0.0000 24368.6729 -37337.1708 309.6803 -61705.8437 -37162.5440 309.1121 219.0369 246.7968 349152.9149 6.2689 6.6304 LDB: ============= START OF LOAD BALANCING ============== 104787 LDB: ============== END OF LOAD BALANCING =============== 104787 LDB: =============== DONE WITH MIGRATION ================ 104787 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104787 LDB: Largest compute 480 load 0.042724 is 13.0% of average load 0.328930 LDB: Average compute 0.011245 is 3.4% of average load 0.328930 LDB: TIME 104787 LOAD: AVG 0.32893 MAX 0.350052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104787 LOAD: AVG 0.32893 MAX 0.350052 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104787 LOAD: AVG 0.32893 MAX 0.346702 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104787 LDB: =============== DONE WITH MIGRATION ================ 104787 Info: useSync: 1 useProxySync: 0 PRESSURE: 49988500 136.83 -248.605 -177.697 -248.605 -744.114 24.894 -177.697 24.894 90.6382 GPRESSURE: 49988500 23.304 -330.949 -185.955 -373.752 -501.412 161.398 -91.9171 -202.585 53.9805 PRESSAVG: 49988500 -15.5066 -60.3534 -18.4128 -60.3534 -1.07482 38.796 -18.4128 38.796 -17.9729 GPRESSAVG: 49988500 -13.4844 -60.5647 -20.6209 -59.1534 -0.668852 40.1334 -17.8044 37.5158 -17.5298 TIMING: 49988500 CPU: 104788, 0.00928614/step Wall: 104788, 0.00928614/step, 0.029664 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49988500 1854.8542 10364.0072 6832.0422 81.8711 -81510.2154 476.2925 0.0000 0.0000 24153.7023 -37747.4459 306.9484 -61901.1483 -37575.9152 308.4223 -172.2152 -141.3757 349668.4553 -11.5181 -10.5610 PRESSURE: 49989000 -588.425 387.206 -58.8182 387.206 114.797 -220.436 -58.8182 -220.436 -27.1219 GPRESSURE: 49989000 -385.911 461.197 -123.218 198.583 84.6255 -204.79 -136.664 -309.219 -133.82 PRESSAVG: 49989000 61.9221 -24.038 -25.5107 -24.038 -42.1139 -13.4303 -25.5107 -13.4303 -13.1641 GPRESSAVG: 49989000 65.1748 -25.2573 -24.5193 -24.2291 -43.67 -13.6762 -24.2838 -12.2224 -12.8747 TIMING: 49989000 CPU: 104793, 0.00926598/step Wall: 104793, 0.00926598/step, 0.0283127 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49989000 1936.6683 10433.8116 6903.0379 84.4531 -81497.8339 484.0378 0.0000 0.0000 24354.7945 -37301.0307 309.5039 -61655.8252 -37119.1969 308.3021 -166.9165 -145.0349 349821.2675 2.2147 2.8767 PRESSURE: 49989500 165.074 267.379 107.223 267.379 171.076 15.9124 107.223 15.9124 29.3211 GPRESSURE: 49989500 105.009 449.001 113.038 211.028 172.474 49.7443 125.127 198.55 110.711 PRESSAVG: 49989500 -58.1458 14.8668 20.4034 14.8668 14.5078 -24.2833 20.4034 -24.2833 0.844164 GPRESSAVG: 49989500 -59.8653 14.5875 20.6733 16.2879 15.3057 -25.8014 21.3771 -26.4031 1.2785 TIMING: 49989500 CPU: 104797, 0.00930553/step Wall: 104797, 0.00930553/step, 0.0271411 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49989500 1870.9844 10210.2052 6869.7027 95.5716 -81489.9924 591.2127 0.0000 0.0000 24401.7999 -37450.5159 310.1012 -61852.3158 -37278.2257 308.5365 121.8234 129.3979 349561.7141 -14.2646 -14.4270 LDB: ============= START OF LOAD BALANCING ============== 104802 LDB: ============== END OF LOAD BALANCING =============== 104802 LDB: =============== DONE WITH MIGRATION ================ 104802 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104802 LDB: Largest compute 454 load 0.043158 is 13.1% of average load 0.329073 LDB: Average compute 0.011226 is 3.4% of average load 0.329073 LDB: TIME 104802 LOAD: AVG 0.329073 MAX 0.35519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104802 LOAD: AVG 0.329073 MAX 0.35519 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104802 LOAD: AVG 0.329073 MAX 0.34652 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104802 LDB: =============== DONE WITH MIGRATION ================ 104802 Info: useSync: 1 useProxySync: 0 PRESSURE: 49990000 -326.735 -92.3796 226.69 -92.3796 148.46 -4.64452 226.69 -4.64452 -221.175 GPRESSURE: 49990000 -239.588 -301.737 245.375 -352.614 129.605 -42.6568 -9.54353 -193.463 -244.742 PRESSAVG: 49990000 -70.0255 -40.1562 25.5739 -40.1562 71.0165 31.8754 25.5739 31.8754 28.9112 GPRESSAVG: 49990000 -68.4992 -40.9127 26.8663 -41.5814 70.7155 32.6939 25.0284 31.7148 27.9925 TIMING: 49990000 CPU: 104802, 0.00933892/step Wall: 104802, 0.00933892/step, 0.0259414 hours remaining, 3951.238281 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: 49990000 1891.7442 10320.0295 6824.2777 79.3762 -81155.1459 503.4158 0.0000 0.0000 24351.4433 -37184.8592 309.4613 -61536.3025 -37012.4248 308.5665 -133.1500 -118.2416 350149.0038 9.9674 10.0696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49990000 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: 49990500 342.151 -214.739 284.376 -214.739 -200.883 289.411 284.376 289.411 377.799 GPRESSURE: 49990500 210.192 -217.631 241.902 -234.809 26.968 147.033 101.581 179.178 298.82 PRESSAVG: 49990500 -13.8815 -35.9128 -8.42108 -35.9128 43.0789 -1.24793 -8.42108 -1.24793 1.18757 GPRESSAVG: 49990500 -14.3919 -36.3858 -9.23777 -36.9975 43.5025 -1.28597 -7.36578 -1.95355 -0.0502636 TIMING: 49990500 CPU: 104807, 0.00958037/step Wall: 104807, 0.00958037/step, 0.0252815 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49990500 1892.4354 10334.9818 6836.3465 108.5146 -81577.6465 657.2732 0.0000 0.0000 24628.5184 -37119.5767 312.9824 -61748.0951 -36928.6144 309.1119 173.0223 178.6600 349733.2759 10.1283 9.6868 PRESSURE: 49991000 -53.9016 48.2577 13.7902 48.2577 510.867 171.629 13.7902 171.629 84.1929 GPRESSURE: 49991000 156.017 182.102 103.895 -64.8684 408.087 223.839 173.804 340.504 -21.7895 PRESSAVG: 49991000 -40.7133 -67.3249 -4.21235 -67.3249 1.65089 -38.9687 -4.21235 -38.9687 12.7699 GPRESSAVG: 49991000 -39.8261 -66.0901 -4.82777 -67.3469 -1.6858 -39.494 -2.89599 -37.4925 12.8398 TIMING: 49991000 CPU: 104811, 0.00931415/step Wall: 104811, 0.00931415/step, 0.0232854 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49991000 1913.1417 10354.5926 6886.9653 95.2570 -81353.9095 640.9144 0.0000 0.0000 24472.9910 -36990.0475 311.0060 -61463.0385 -36810.8398 310.0572 180.3861 180.7717 348940.0936 -8.7642 -9.5574 LDB: ============= START OF LOAD BALANCING ============== 104817 LDB: ============== END OF LOAD BALANCING =============== 104817 LDB: =============== DONE WITH MIGRATION ================ 104817 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104817 LDB: Largest compute 3084 load 0.043802 is 13.2% of average load 0.330650 LDB: Average compute 0.011246 is 3.4% of average load 0.330650 LDB: TIME 104817 LOAD: AVG 0.33065 MAX 0.361751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104817 LOAD: AVG 0.33065 MAX 0.361751 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104817 LOAD: AVG 0.33065 MAX 0.348328 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104817 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104817 PRESSURE: 49991500 -394.328 122.995 188.771 122.995 176.126 260.658 188.771 260.658 52.0376 GPRESSURE: 49991500 -403.2 103.61 102.398 91.3227 238.225 241.959 221.129 58.13 105.545 PRESSAVG: 49991500 1.0094 -53.612 -33.0936 -53.612 24.364 17.7102 -33.0936 17.7102 5.74257 GPRESSAVG: 49991500 0.475534 -55.5734 -34.3546 -54.1655 23.092 18.4651 -34.7938 17.0964 6.31803 TIMING: 49991500 CPU: 104816, 0.00932096/step Wall: 104816, 0.00932096/step, 0.0220078 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49991500 1874.4720 10313.9791 6887.9450 88.8964 -81378.6831 708.3633 0.0000 0.0000 24598.8521 -36906.1753 312.6054 -61505.0274 -36720.2841 311.2225 -55.3882 -19.8102 349945.8349 10.3720 9.9619 PRESSURE: 49992000 -360.846 146.513 -219.303 146.513 329.382 43.7089 -219.303 43.7089 -273.363 GPRESSURE: 49992000 -345.749 -13.3352 -163.657 208.913 318.532 -101.759 -116.226 5.47984 -203.706 PRESSAVG: 49992000 35.9289 -121.995 30.3276 -121.995 -16.8735 -23.4806 30.3276 -23.4806 -16.8464 GPRESSAVG: 49992000 36.5804 -122.234 32.3422 -121.353 -16.6152 -22.2956 31.1257 -23.1531 -16.6289 TIMING: 49992000 CPU: 104821, 0.0093264/step Wall: 104821, 0.0093264/step, 0.0207253 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49992000 1878.7512 10486.8944 6847.7917 103.8469 -81257.4603 510.5396 0.0000 0.0000 24426.4712 -37003.1653 310.4148 -61429.6365 -36829.5084 310.3697 -101.6092 -76.9741 349051.4920 0.7363 1.1121 PRESSURE: 49992500 -586.487 -35.628 -22.7826 -35.628 -182.684 -295.41 -22.7826 -295.41 -276.043 GPRESSURE: 49992500 -410.714 -219.084 -14.529 61.9711 -306.313 -401.685 94.2071 -305.623 -249.963 PRESSAVG: 49992500 11.1362 -20.5888 -19.6185 -20.5888 14.2724 -26.6665 -19.6185 -26.6665 -13.6089 GPRESSAVG: 49992500 11.4519 -19.9062 -20.48 -21.05 14.3167 -26.2802 -18.983 -25.8107 -12.2184 TIMING: 49992500 CPU: 104825, 0.00930346/step Wall: 104825, 0.00930346/step, 0.0193822 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49992500 1930.6453 10385.1089 6928.8559 97.7896 -81095.7976 524.9616 0.0000 0.0000 24323.9558 -36904.4805 309.1120 -61228.4363 -36737.7152 311.2731 -348.4045 -322.3301 350571.0820 3.9332 4.5167 LDB: ============= START OF LOAD BALANCING ============== 104832 LDB: ============== END OF LOAD BALANCING =============== 104832 LDB: =============== DONE WITH MIGRATION ================ 104832 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104832 LDB: Largest compute 3084 load 0.044511 is 13.6% of average load 0.327869 LDB: Average compute 0.011213 is 3.4% of average load 0.327869 LDB: TIME 104832 LOAD: AVG 0.327869 MAX 0.362584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104832 LOAD: AVG 0.327869 MAX 0.362584 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104832 LOAD: AVG 0.327869 MAX 0.344946 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104832 LDB: =============== DONE WITH MIGRATION ================ 104832 Info: useSync: 1 useProxySync: 0 PRESSURE: 49993000 214.093 267.034 137.099 267.034 600.446 101.967 137.099 101.967 55.5695 GPRESSURE: 49993000 401.736 66.426 117.716 166.79 514.271 85.3643 95.0141 232.027 -17.7399 PRESSAVG: 49993000 7.37673 -27.2961 -10.0689 -27.2961 -26.3311 49.0358 -10.0689 49.0358 6.05147 GPRESSAVG: 49993000 6.83943 -28.2791 -10.3658 -27.4372 -25.2082 48.1605 -10.7029 49.6852 5.09259 TIMING: 49993000 CPU: 104830, 0.00936463/step Wall: 104830, 0.00936463/step, 0.018209 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49993000 1908.1896 10402.0397 6858.7904 88.1640 -81532.0684 699.6325 0.0000 0.0000 24502.9583 -37072.2938 311.3868 -61575.2521 -36888.5689 310.4612 290.0362 299.4224 349847.4207 -4.3010 -4.4254 PRESSURE: 49993500 63.2509 -383.204 133.548 -383.204 374.494 -266.543 133.548 -266.543 -74.3474 GPRESSURE: 49993500 28.6625 -383.04 54.9678 -410.356 355.68 -382.068 65.0328 -155.053 79.1236 PRESSAVG: 49993500 29.6824 -40.9944 7.72398 -40.9944 -22.6682 72.1376 7.72398 72.1376 44.7007 GPRESSAVG: 49993500 29.3382 -38.4108 6.48524 -41.1942 -22.6413 71.0337 6.1461 70.2165 44.4211 TIMING: 49993500 CPU: 104835, 0.00923252/step Wall: 104835, 0.00923252/step, 0.0166698 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49993500 1933.1222 10483.9076 6837.1883 101.1569 -81552.2497 872.3736 0.0000 0.0000 24312.6121 -37011.8891 308.9678 -61324.5011 -36834.3413 309.7883 121.1325 154.4888 351558.8158 17.2383 17.0393 PRESSURE: 49994000 297.625 -185.975 28.477 -185.975 -241.036 -291.234 28.477 -291.234 92.593 GPRESSURE: 49994000 234.676 -108.71 -59.1263 -336.619 -113.259 -359.524 -113.001 16.2292 86.1151 PRESSAVG: 49994000 -15.1187 -14.8656 -1.18257 -14.8656 -30.2869 18.6413 -1.18257 18.6413 7.89199 GPRESSAVG: 49994000 -14.0302 -13.8933 -1.13287 -14.1857 -29.0227 17.4862 -2.98717 18.5616 8.47123 TIMING: 49994000 CPU: 104839, 0.0092183/step Wall: 104839, 0.0092183/step, 0.0153638 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49994000 1863.5765 10284.0816 6839.2320 86.8553 -81237.2594 727.9476 0.0000 0.0000 24351.3519 -37084.2146 309.4601 -61435.5665 -36909.5209 310.5057 49.7271 69.1773 350805.0080 -12.5045 -11.5272 PRESSURE: 49994500 187.454 84.7139 -166.839 84.7139 100.852 90.6388 -166.839 90.6388 -589.111 GPRESSURE: 49994500 147.697 12.2401 -214.828 192.453 92.3167 -37.5207 -250.723 238.25 -469.681 PRESSAVG: 49994500 63.2086 -33.2054 -2.01762 -33.2054 -78.7267 -9.56908 -2.01762 -9.56908 4.70496 GPRESSAVG: 49994500 62.6374 -34.0715 -2.60888 -32.9465 -76.979 -6.7736 -1.06241 -10.6262 4.49934 TIMING: 49994500 CPU: 104844, 0.00927815/step Wall: 104844, 0.00927815/step, 0.014175 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49994500 1860.0542 10534.5852 6860.0108 80.8949 -81260.6773 572.0745 0.0000 0.0000 24395.7193 -36957.3385 310.0240 -61353.0577 -36777.7191 310.1784 -100.2682 -76.5556 351385.4570 -3.6044 -3.2808 LDB: ============= START OF LOAD BALANCING ============== 104846 LDB: ============== END OF LOAD BALANCING =============== 104846 LDB: =============== DONE WITH MIGRATION ================ 104846 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104847 LDB: Largest compute 3084 load 0.043688 is 13.3% of average load 0.328920 LDB: Average compute 0.011240 is 3.4% of average load 0.328920 LDB: TIME 104847 LOAD: AVG 0.32892 MAX 0.350166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104847 LOAD: AVG 0.32892 MAX 0.350166 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104847 LOAD: AVG 0.32892 MAX 0.346558 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104847 LDB: =============== DONE WITH MIGRATION ================ 104847 Info: useSync: 1 useProxySync: 0 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 -111.604 -146.536 -264.105 -146.536 -57.9799 21.0849 -264.105 21.0849 -127.333 GPRESSURE: 49995000 -150.706 -101.949 -110.693 -168.646 36.4337 4.30666 -291.085 69.6344 -101.422 PRESSAVG: 49995000 34.9582 -64.3561 -75.8039 -64.3561 -3.70847 -33.9511 -75.8039 -33.9511 -8.18767 GPRESSAVG: 49995000 34.8537 -62.9954 -73.2597 -66.1662 -2.76887 -34.9332 -76.2848 -32.0712 -7.92023 TIMING: 49995000 CPU: 104849, 0.0092866/step Wall: 104849, 0.0092866/step, 0.012898 hours remaining, 3951.238281 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: 49995000 2009.8441 10496.6670 6855.5983 90.4605 -81407.3888 613.9443 0.0000 0.0000 24570.8527 -36770.0218 312.2496 -61340.8746 -36594.8300 310.8981 -98.9725 -71.8981 350418.2235 7.6874 8.0549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49995000 PRESSURE: 49995500 438.277 -415.203 -149.885 -415.203 -249.155 -177.415 -149.885 -177.415 452.92 GPRESSURE: 49995500 482.742 -375.208 -184.695 -375.81 -84.7164 -297.682 -75.871 -62.2913 334.401 PRESSAVG: 49995500 29.2744 -22.8674 -8.49433 -22.8674 -6.9997 25.1899 -8.49433 25.1899 -40.9143 GPRESSAVG: 49995500 30.884 -23.1685 -7.87567 -21.7704 -8.77532 23.4377 -7.78141 27.2357 -41.3098 TIMING: 49995500 CPU: 104853, 0.00926873/step Wall: 104853, 0.00926873/step, 0.0115859 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49995500 1875.8254 10507.5311 6916.9683 101.0746 -81309.9370 638.9307 0.0000 0.0000 24452.8795 -36816.7276 310.7504 -61269.6071 -36648.1337 311.4083 214.0142 244.1420 351306.4463 -6.2132 -6.4004 PRESSURE: 49996000 -368.542 -122.303 664.836 -122.303 -41.6866 53.2187 664.836 53.2187 -284.453 GPRESSURE: 49996000 -367.505 -33.4188 844.346 -60.6672 -13.9076 32.6994 794.285 187.733 -253.096 PRESSAVG: 49996000 49.1775 -41.8749 -58.0145 -41.8749 -44.1861 -13.2032 -58.0145 -13.2032 10.8516 GPRESSAVG: 49996000 49.417 -43.4082 -57.3738 -43.9182 -43.3584 -12.3524 -57.746 -15.3235 10.6786 TIMING: 49996000 CPU: 104858, 0.00926472/step Wall: 104858, 0.00926472/step, 0.0102941 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49996000 1991.1959 10533.2634 6897.0921 102.5327 -81499.0352 721.2294 0.0000 0.0000 24164.0115 -37089.7103 307.0794 -61253.7217 -36914.1170 310.4217 -231.5606 -211.5029 350867.0383 5.2810 5.5790 LDB: ============= START OF LOAD BALANCING ============== 104861 LDB: ============== END OF LOAD BALANCING =============== 104861 LDB: =============== DONE WITH MIGRATION ================ 104861 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104862 LDB: Largest compute 454 load 0.041979 is 12.7% of average load 0.329355 LDB: Average compute 0.011223 is 3.4% of average load 0.329355 LDB: TIME 104862 LOAD: AVG 0.329355 MAX 0.355202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104862 LOAD: AVG 0.329355 MAX 0.355202 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104862 LOAD: AVG 0.329355 MAX 0.347128 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104862 LDB: =============== DONE WITH MIGRATION ================ 104862 Info: useSync: 1 useProxySync: 0 PRESSURE: 49996500 110.633 -261.637 -186.399 -261.637 -72.9206 165.98 -186.399 165.98 -264.226 GPRESSURE: 49996500 187.946 -53.3519 -124.82 -75.5124 -149.759 134.628 -93.3507 172.683 -171.293 PRESSAVG: 49996500 31.5247 7.75426 19.454 7.75426 7.41036 -50.9621 19.454 -50.9621 -0.700418 GPRESSAVG: 49996500 32.9682 8.30377 20.3135 6.38199 6.79098 -48.1134 18.8668 -49.7709 0.273649 TIMING: 49996500 CPU: 104863, 0.00932896/step Wall: 104863, 0.00932896/step, 0.00906982 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49996500 1887.4742 10353.3639 6917.8189 91.4861 -81682.4406 651.0496 0.0000 0.0000 24326.8711 -37454.3769 309.1490 -61781.2480 -37271.3444 309.5383 -75.5045 -44.3688 350329.2136 12.7449 13.3443 PRESSURE: 49997000 350.939 -148.686 400.847 -148.686 400.137 50.452 400.847 50.452 45.5916 GPRESSURE: 49997000 451.258 61.4742 297.726 -70.908 363.327 -52.8111 264.203 24.8604 27.3834 PRESSAVG: 49997000 12.0732 27.9571 -8.1144 27.9571 31.4356 -43.9212 -8.1144 -43.9212 6.13379 GPRESSAVG: 49997000 12.0492 27.5504 -7.68665 28.6004 30.5962 -43.3285 -9.76939 -44.2672 6.17593 TIMING: 49997000 CPU: 104867, 0.00923106/step Wall: 104867, 0.00923106/step, 0.00769255 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49997000 1894.1262 10468.0470 6945.8859 81.8893 -81419.2359 581.6289 0.0000 0.0000 24382.5447 -37065.1138 309.8566 -61447.6585 -36894.5804 309.0591 265.5557 280.6562 349851.6894 16.5475 16.2738 PRESSURE: 49997500 63.4691 -73.2884 -373.482 -73.2884 -64.0465 20.669 -373.482 20.669 -253.045 GPRESSURE: 49997500 265.988 41.7649 -331.148 -245.879 -132.068 28.051 -268.893 95.4236 -313.513 PRESSAVG: 49997500 15.416 28.5306 7.49382 28.5306 6.11637 8.19582 7.49382 8.19582 -10.0725 GPRESSAVG: 49997500 14.7731 25.6664 6.81756 28.1141 5.84772 7.71004 9.67299 5.99075 -10.6908 TIMING: 49997500 CPU: 104872, 0.00925613/step Wall: 104872, 0.00925613/step, 0.00642787 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49997500 1883.4489 10462.6948 6897.7877 100.0256 -81201.2148 489.7407 0.0000 0.0000 24401.8656 -36965.6515 310.1021 -61367.5171 -36803.1077 309.8718 -84.5408 -59.8641 350765.7280 3.8199 3.3100 LDB: ============= START OF LOAD BALANCING ============== 104876 LDB: ============== END OF LOAD BALANCING =============== 104876 LDB: =============== DONE WITH MIGRATION ================ 104876 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104876 LDB: Largest compute 282 load 0.044443 is 13.5% of average load 0.329980 LDB: Average compute 0.011266 is 3.4% of average load 0.329980 LDB: TIME 104876 LOAD: AVG 0.32998 MAX 0.371324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104876 LOAD: AVG 0.32998 MAX 0.371324 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104876 LOAD: AVG 0.32998 MAX 0.347464 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104876 LDB: =============== DONE WITH MIGRATION ================ 104876 Info: useSync: 1 useProxySync: 0 PRESSURE: 49998000 54.0302 318.183 204.653 318.183 458.782 -26.2227 204.653 -26.2227 297.97 GPRESSURE: 49998000 158.564 130.477 289.777 339.886 454.333 8.57488 101.505 -194.333 253.976 PRESSAVG: 49998000 2.0479 -35.9684 -5.1115 -35.9684 13.724 17.2861 -5.1115 17.2861 -9.35704 GPRESSAVG: 49998000 1.17069 -37.1615 -3.7203 -39.0864 14.6208 16.2103 -4.77058 18.9392 -9.42535 TIMING: 49998000 CPU: 104876, 0.00931349/step Wall: 104876, 0.00931349/step, 0.00517416 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49998000 1836.1860 10494.4526 6862.4835 87.0521 -81476.2809 608.2210 0.0000 0.0000 24494.5363 -37093.3493 311.2798 -61587.8857 -36917.2999 310.0342 270.2609 288.9577 349867.8828 2.1383 2.1220 PRESSURE: 49998500 -96.6851 12.3953 -105.075 12.3953 292.182 25.8363 -105.075 25.8363 210.127 GPRESSURE: 49998500 151.644 -1.46165 -132.143 -75.9501 282.886 47.4423 -73.0219 -109.152 41.7827 PRESSAVG: 49998500 5.03859 -19.2889 -7.36001 -19.2889 -36.9126 23.2101 -7.36001 23.2101 12.3067 GPRESSAVG: 49998500 4.16326 -19.1442 -8.57928 -19.4029 -34.9038 24.4781 -6.95886 22.49 13.1527 TIMING: 49998500 CPU: 104881, 0.00930953/step Wall: 104881, 0.00930953/step, 0.00387897 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49998500 1858.9786 10358.7102 6881.4084 100.6701 -81354.9027 577.3063 0.0000 0.0000 24390.0175 -37187.8117 309.9515 -61577.8291 -36995.4570 309.7369 135.2077 158.7708 350468.2766 -6.5224 -5.8626 PRESSURE: 49999000 -705.121 -9.29895 161.669 -9.29895 190.629 -297.768 161.669 -297.768 -513.582 GPRESSURE: 49999000 -718.469 54.3273 158.455 -0.977719 259.016 -296.545 25.5949 -186.263 -486.845 PRESSAVG: 49999000 -33.6421 48.4298 -44.5703 48.4298 102.969 -21.8988 -44.5703 -21.8988 16.2364 GPRESSAVG: 49999000 -31.8727 49.4276 -42.9764 49.1364 103.105 -22.5883 -45.7665 -23.6586 16.2797 TIMING: 49999000 CPU: 104886, 0.00933879/step Wall: 104886, 0.00933879/step, 0.00259411 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49999000 1938.3046 10446.0331 6872.2114 79.6866 -81452.6985 538.2173 0.0000 0.0000 24369.7812 -37208.4643 309.6944 -61578.2455 -37033.3863 309.9992 -342.6914 -315.4329 349072.9972 28.5210 29.1705 LDB: ============= START OF LOAD BALANCING ============== 104891 LDB: ============== END OF LOAD BALANCING =============== 104891 LDB: =============== DONE WITH MIGRATION ================ 104891 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104891 LDB: Largest compute 3083 load 0.045646 is 13.8% of average load 0.329883 LDB: Average compute 0.011261 is 3.4% of average load 0.329883 LDB: TIME 104891 LOAD: AVG 0.329883 MAX 0.356913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3951.24 MB LDB: TIME 104891 LOAD: AVG 0.329883 MAX 0.356913 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: TIME 104891 LOAD: AVG 0.329883 MAX 0.347797 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3951.24 MB LDB: ============== END OF LOAD BALANCING =============== 104891 LDB: =============== DONE WITH MIGRATION ================ 104891 Info: useSync: 1 useProxySync: 0 PRESSURE: 49999500 364.56 3.30584 144.287 3.30584 196.293 -53.5508 144.287 -53.5508 -79.2294 GPRESSURE: 49999500 482.089 -160.938 46.022 190.593 156.386 28.067 63.0952 -295.886 -30.6812 PRESSAVG: 49999500 11.9864 36.3085 -15.3773 36.3085 -59.5137 -14.0157 -15.3773 -14.0157 22.4352 GPRESSAVG: 49999500 11.5916 35.9359 -17.4343 39.0436 -59.0412 -12.681 -15.4099 -14.6274 21.5735 TIMING: 49999500 CPU: 104890, 0.00944315/step Wall: 104890, 0.00944315/step, 0.00131155 hours remaining, 3951.238281 MB of memory in use. ENERGY: 49999500 1865.6887 10393.6836 6842.0355 91.8964 -81521.5950 670.5898 0.0000 0.0000 24225.3601 -37432.3410 307.8590 -61657.7011 -37257.2426 308.2897 160.5415 202.5978 348857.7388 -8.3640 -8.6253 WRITING COORDINATES TO DCD FILE AT STEP 50000000 WRITING COORDINATES TO RESTART FILE AT STEP 50000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 50000000 181.414 37.2336 92.8724 37.2336 18.7486 72.8852 92.8724 72.8852 731.864 GPRESSURE: 50000000 220.964 -132.195 -30.7596 132.477 81.7843 141.03 33.3327 143.196 689.585 PRESSAVG: 50000000 14.9221 14.8209 3.32285 14.8209 -43.261 12.367 3.32285 12.367 -21.7337 GPRESSAVG: 50000000 14.7497 15.4238 3.97665 12.5421 -42.4141 10.8283 3.29218 14.2374 -21.6512 TIMING: 50000000 CPU: 104895, 0.0093565/step Wall: 104895, 0.0093565/step, 0 hours remaining, 3951.238281 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: 50000000 1861.1360 10355.8261 6923.6789 84.5658 -81594.1461 725.7389 0.0000 0.0000 24409.2105 -37233.9900 310.1954 -61643.2005 -37051.4071 308.6202 310.6754 330.7778 351246.1934 -16.6908 -16.4385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000000 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: 104897.812500 CPUTime: 104897.812500 Memory: 3951.238281 MB End of program Application 6285737 resources: utime ~13385167s, stime ~42209s, Rss ~50148, inblocks ~652160, outblocks ~10517256